BEGIN IONS TITLE=CCMSLIB00010129725 PEPMASS=156.124 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=MCE-DRUG NAME=Imeglimin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1N=C(N)NC(N(C)C)=N1 INCHI=InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 INCHIAUX=GFICWFZTBXUVIG-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129725 SCANS=1 42.033817 1.716 43.029053 6.828 44.049408 42.255001 44.051746 1.647 44.053947 0.386 46.065102 18.607 46.068062 0.491 46.994873 0.546 55.029064 0.926 55.041641 0.136 56.036865 1.101 56.049488 0.185 57.044731 2.115 57.057171 0.276 61.010487 0.424 63.997601 1.783 67.02903 0.168 68.022102 0.129 68.024239 25.843 68.027603 0.451 68.030724 0.343 69.044594 4.969 70.039856 0.979 70.064995 1.487 71.060211 67.218002 71.062668 0.117 71.065002 0.895 71.067299 1.283 71.069336 0.642 71.07206 0.331 72.080566 17.313999 72.085365 0.254 79.021027 4.757 80.024261 0.713 81.032104 1.057 85.050774 5.738 86.071075 16.892 86.076851 0.321 86.080498 0.24 88.086754 4.217 94.039917 0.468 96.055557 4.455 97.075912 3.996 111.066437 2.511 113.082108 52.348 113.085747 0.396 113.0896 0.72 113.096397 0.515 113.100281 0.396 114.102402 0.561 139.097885 2.01 149.714386 0.089 149.716705 0.196 156.094238 0.657 156.100418 0.483 156.124451 100.0 156.148544 0.553 156.154556 0.778 156.162872 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010129726 PEPMASS=156.124 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=MCE-DRUG NAME=Imeglimin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1N=C(N)NC(N(C)C)=N1 INCHI=InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 INCHIAUX=GFICWFZTBXUVIG-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129726 SCANS=2 42.033794 1.716 43.029022 6.828 44.049404 42.255001 44.051746 1.647 44.053947 0.386 46.06506 18.607 46.068062 0.491 46.994873 0.546 55.028988 0.789 56.036793 0.99 56.049477 0.185 57.044666 0.249 57.057171 0.276 61.010487 0.424 63.997601 1.783 68.024162 20.468 68.028313 0.451 68.030724 0.343 69.044563 4.969 70.039803 0.979 70.064949 1.487 71.060188 67.218002 71.065002 0.895 71.067299 1.283 71.069336 0.642 71.07206 0.331 72.080566 17.313999 72.085365 0.254 79.021027 4.757 85.050728 5.738 86.071075 16.892 86.076851 0.321 86.080498 0.24 88.086754 4.217 94.039902 0.468 96.055504 4.455 97.075882 3.996 111.066429 2.511 113.082077 52.348 113.089851 0.72 113.096397 0.515 113.100281 0.396 114.102402 0.561 139.097885 2.01 156.094238 0.657 156.100418 0.483 156.124451 100.0 156.148544 0.553 156.154556 0.778 156.162872 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010129727 PEPMASS=156.124 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=MCE-DRUG NAME=Imeglimin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1N=C(N)NC(N(C)C)=N1 INCHI=InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 INCHIAUX=GFICWFZTBXUVIG-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129727 SCANS=3 42.033794 2.553 43.029034 10.158 44.049431 59.011002 44.051674 1.87 44.05278 1.477 44.053959 0.557 46.065075 27.681 46.067532 0.624 46.068741 0.662 46.994873 0.813 55.028969 1.173 56.036793 1.472 56.049477 0.275 57.044632 0.371 57.057171 0.411 61.010475 0.62 63.997601 2.653 68.02417 30.450001 68.028313 0.671 68.030724 0.51 69.044571 7.392 70.039787 1.398 70.064957 2.212 71.060196 100.0 71.065041 1.331 71.067307 1.908 71.069344 0.955 71.07206 0.492 72.080597 17.035 79.02108 2.317 85.050728 7.176 86.071114 2.82 88.086784 2.037 94.039909 0.696 96.055489 6.628 97.075897 2.752 111.066383 0.742 113.082085 23.277 139.097748 0.378 END IONS BEGIN IONS TITLE=CCMSLIB00010129728 PEPMASS=156.124 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=MCE-DRUG NAME=Imeglimin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1N=C(N)NC(N(C)C)=N1 INCHI=InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 INCHIAUX=GFICWFZTBXUVIG-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129728 SCANS=4 44.049366 8.459 44.0527 0.247 46.065018 1.068 69.044739 0.249 71.060165 3.254 72.080521 7.617 79.020996 4.757 85.050682 0.202 86.071045 16.892 86.076843 0.321 86.080498 0.24 88.08667 2.52 97.075813 1.61 111.066422 1.74 113.082024 29.848 113.089905 0.349 113.096336 0.275 113.100151 0.228 114.102394 0.551 139.097839 2.01 156.094238 0.657 156.100418 0.483 156.124435 100.0 156.148544 0.553 156.154556 0.778 156.162872 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010129729 PEPMASS=156.124 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=MCE-DRUG NAME=Imeglimin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1N=C(N)NC(N(C)C)=N1 INCHI=InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 INCHIAUX=GFICWFZTBXUVIG-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129729 SCANS=5 42.033791 1.271 43.028996 5.193 44.049385 80.720001 44.051662 3.146 44.05275 2.378 44.053936 0.738 46.065041 30.007 46.067448 0.939 46.068623 0.628 55.029076 0.347 57.044701 0.445 61.010494 0.81 63.997597 2.162 68.024155 17.365 69.04454 6.44 70.039818 1.871 70.064926 1.457 71.060173 92.473999 71.064957 1.349 71.067284 1.765 71.069321 0.929 72.080574 33.075001 72.085365 0.484 79.021049 6.023 85.050728 10.961 86.071121 20.488001 86.076866 0.363 88.086792 8.055 94.039886 0.458 96.055519 6.549 97.075897 7.633 111.066444 4.797 113.082108 100.0 113.089821 1.376 113.096428 0.984 113.100349 0.757 114.102402 1.072 139.097961 3.274 156.124634 8.843 END IONS BEGIN IONS TITLE=CCMSLIB00010129730 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129730 SCANS=6 41.038647 1.093 42.763927 0.109 43.054298 1.295 44.013168 0.279 51.022961 1.355 52.01825 0.109 54.03384 0.753 55.017864 0.393 56.964748 1.662 60.272152 0.23 61.010609 0.214 62.015057 0.155 62.018227 0.292 63.022911 2.438 65.038551 0.171 67.041626 0.493 68.013092 0.096 74.015221 0.124 75.022896 2.136 76.018135 0.67 77.038528 0.134 82.065041 0.49 84.959526 3.283 88.030678 0.139 89.038528 17.764999 89.041725 0.194 90.033722 0.153 90.046364 1.487 91.054199 0.731 92.049469 0.307 95.049118 1.323 99.022919 0.131 100.018143 0.261 102.033791 1.302 102.046364 1.872 102.970047 0.727 103.041603 0.533 104.025566 0.144 104.049431 1.245 105.033463 0.372 105.044601 0.156 113.038589 0.156 114.033783 1.014 115.041626 0.493 115.054192 3.619 116.047089 0.104 116.049438 6.897 116.051544 0.087 116.059158 0.218 116.062004 0.179 117.033447 0.977 117.057259 1.676 118.041206 0.178 118.065071 0.529 119.049164 0.336 120.044357 1.615 120.980255 0.222 125.038536 0.143 126.033852 0.724 127.041649 0.178 127.054176 0.286 128.049454 1.626 129.033585 0.231 129.044647 0.414 129.057236 0.197 130.028732 6.735 130.039963 2.295 132.03392 0.201 132.044418 2.212 134.060013 0.763 135.044159 0.117 139.054214 0.302 140.049484 0.326 141.057236 0.166 141.069962 0.36 142.052475 0.518 142.065125 1.475 143.060379 1.541 143.072922 0.646 144.044373 8.536 144.047791 0.113 144.068176 0.29 145.0522 1.327 145.064789 0.669 146.060013 2.566 149.706802 0.197 149.713089 0.247 149.715927 0.486 149.719162 0.249 149.728867 0.142 150.046402 0.163 152.049408 0.287 153.044647 0.622 153.057327 0.436 154.028763 1.72 154.040009 1.339 154.065063 0.759 155.060349 0.979 156.044342 0.803 157.028305 0.362 160.075638 0.201 162.055054 0.129 162.973358 1.83 166.065216 0.111 167.073166 0.811 168.068329 0.614 168.080841 0.654 169.039764 0.374 169.064957 0.126 169.076141 2.473 170.047638 0.318 170.060135 1.064 170.083954 9.759 171.046722 0.257 171.055344 40.550999 171.063934 0.292 171.066498 0.127 172.039413 1.346 173.521667 0.206 173.524521 0.233 174.054901 0.261 177.057404 0.17 178.065414 0.205 179.060501 1.34 180.055756 0.143 180.068253 0.33 180.983994 1.699 182.060226 0.473 183.05542 1.931 187.050339 0.786 190.049728 0.679 193.07634 0.11 194.083649 0.215 195.091721 3.148 196.07576 2.979 197.060303 0.268 197.062576 0.305 197.070999 46.598999 197.081818 0.372 198.057541 0.224 198.0681 0.12 198.078812 18.252001 198.100723 0.202 199.050323 2.105 200.057938 0.284 201.06604 0.303 213.102402 3.672 223.087036 0.963 225.040268 0.231 225.066055 24.070999 225.078949 0.132 226.060791 0.145 226.073868 17.889 226.099335 0.227 241.0392 0.681 241.0513 0.552 241.097305 100.0 241.143677 0.478 241.155151 0.725 241.171707 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010129731 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129731 SCANS=7 41.038647 1.093 43.054298 1.295 56.964642 0.416 60.272152 0.23 61.010609 0.214 62.018227 0.292 82.065041 0.49 84.959465 3.283 89.038521 3.009 91.054161 0.207 102.970047 0.727 104.049423 1.245 105.033463 0.372 116.049438 4.689 116.059158 0.218 117.033424 0.562 117.05719 0.462 120.980255 0.222 128.049454 1.28 129.033585 0.231 130.028702 2.592 132.03392 0.201 132.044418 2.212 134.059891 0.263 141.070053 0.36 143.06041 1.154 143.072632 0.214 144.044403 3.967 145.052155 0.948 146.059998 2.566 153.04451 0.243 154.028717 0.503 154.064865 0.288 155.060364 0.979 156.044357 0.803 157.028305 0.362 162.973358 1.83 167.073257 0.526 168.080872 0.654 169.076324 0.505 170.083939 3.402 171.055344 13.598 172.039444 0.573 173.520676 0.206 173.525681 0.221 174.054901 0.261 178.06543 0.205 179.06105 0.201 180.068253 0.33 180.983994 1.699 182.060272 0.384 183.055374 1.473 190.049606 0.679 194.083649 0.215 195.091736 3.148 196.075638 1.091 197.070908 9.597 198.057541 0.224 198.078705 7.304 198.100723 0.202 199.050217 1.064 200.057938 0.284 201.06604 0.303 213.102478 3.056 223.087036 0.963 225.040268 0.231 225.065948 8.418 226.073944 6.537 226.099335 0.227 241.0392 0.681 241.0513 0.552 241.097305 100.0 241.143677 0.478 241.155151 0.725 241.171707 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010129732 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129732 SCANS=8 41.038647 8.039 43.054298 9.526 56.964642 3.058 61.010609 1.571 82.065041 3.601 84.95948 20.136999 89.038521 22.125999 91.054161 1.519 102.970047 5.343 104.049423 9.153 105.033463 2.739 116.049438 34.481998 116.059158 1.601 117.033424 4.135 117.05719 3.395 120.980255 1.636 128.049454 9.409 129.033585 1.697 130.028702 19.065001 132.03392 1.48 132.044418 16.263 134.059891 1.933 141.070053 2.65 143.06041 8.485 143.072632 1.575 144.044373 29.169001 145.052155 6.97 146.059998 18.868 153.04451 1.788 154.028717 3.697 154.064865 2.121 155.060364 7.201 156.044357 5.906 157.028305 2.663 167.073257 3.871 168.080872 4.806 169.076324 3.712 170.083939 25.02 171.055344 100.0 172.039444 4.216 173.525681 1.623 174.054901 1.916 178.06543 1.505 179.06105 1.477 180.068253 2.424 182.060272 2.826 183.055374 10.836 190.049606 4.995 194.083649 1.582 195.091766 23.149 196.075638 8.026 197.070908 70.574997 198.057541 1.646 198.078705 53.710999 198.100723 1.486 199.050217 7.824 200.057938 2.088 201.06604 2.229 213.102417 22.473 223.086945 7.078 225.040268 1.698 225.065948 61.904999 226.073868 48.073002 226.099335 1.669 241.097244 12.404 END IONS BEGIN IONS TITLE=CCMSLIB00010129733 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129733 SCANS=9 60.272152 0.23 84.959442 0.511 162.973358 1.83 171.055466 0.265 173.520676 0.206 180.983994 1.699 213.102692 1.095 226.074951 0.418 241.0392 0.681 241.0513 0.552 241.09729 100.0 241.143677 0.478 241.155151 0.725 241.171707 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010129734 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=MCE-DRUG NAME=1800405-30-4 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129734 SCANS=10 62.018227 8.891 84.95945 100.0 102.970047 21.124001 144.044861 7.947 171.055283 36.250999 195.091461 14.061 198.078766 19.028999 213.102371 30.332001 223.087357 8.651 226.07399 29.629 241.097488 52.884998 END IONS BEGIN IONS TITLE=CCMSLIB00010129735 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129735 SCANS=11 41.038639 7.702 43.054283 7.331 82.065002 3.601 84.959671 6.406 89.03849 22.125999 91.054245 1.519 104.049347 8.665 105.033569 2.267 116.049423 33.415001 116.059158 1.601 117.033318 3.119 117.057175 3.395 128.049438 9.409 129.033585 1.697 130.028687 19.065001 132.03392 1.48 132.044373 16.263 134.059525 1.674 141.069687 2.055 143.060364 7.763 143.072708 1.575 144.044312 28.579 145.052124 5.426 146.059906 17.521999 153.04451 1.788 154.028656 3.52 154.064896 2.121 155.060303 5.09 156.044296 5.776 157.028442 2.663 167.073166 2.698 168.080826 4.755 169.076263 3.304 170.083862 25.02 171.055298 100.0 172.03952 4.065 180.068176 1.689 182.060532 2.65 183.055374 10.836 190.049469 3.958 194.083649 1.582 195.091705 23.149 196.075607 8.026 197.070862 70.574997 198.078659 53.710999 198.100723 1.486 199.050079 7.824 200.057816 2.045 201.065704 2.229 213.102264 22.473 223.08696 7.078 225.065872 61.904999 226.073776 48.073002 226.099335 1.669 241.097214 10.727 END IONS BEGIN IONS TITLE=CCMSLIB00010129736 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=MCE-DRUG NAME=1800405-30-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 INCHI=InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16) INCHIAUX=AJFWITSBVLLDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129736 SCANS=12 60.272152 0.23 162.973328 0.334 171.055466 0.265 173.520676 0.206 180.984085 0.422 213.102692 1.095 226.074951 0.418 241.0392 0.681 241.0513 0.552 241.097305 100.0 241.143677 0.478 241.155151 0.725 241.171707 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010129737 PEPMASS=312.196 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=MCE-DRUG NAME=Dienogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 INCHIAUX=AZFLJNIPTRTECV-FUMNGEBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129737 SCANS=13 42.033752 0.38 43.017723 0.6 44.0494 0.381 55.017677 1.279 55.054035 0.696 67.054001 1.292 79.020851 0.442 79.053993 4.52 81.069649 2.158 83.048904 1.957 91.054047 10.23 93.069672 5.117 95.04892 0.98 95.085327 1.561 97.064636 1.362 105.069733 7.246 107.049019 5.317 107.085335 3.487 108.080582 0.698 109.064743 1.802 115.054214 0.879 117.069794 4.733 119.085426 5.308 120.080627 0.912 121.064964 0.817 121.101074 0.416 123.080368 1.184 128.061981 1.386 129.069839 2.272 130.077713 0.39 131.073532 0.429 131.085541 4.366 132.0569 0.608 132.080719 1.96 133.064743 5.851 133.101181 3.013 134.072556 0.615 134.096512 0.861 135.080444 17.98 141.069839 1.357 143.085526 2.854 144.057007 0.372 145.064667 0.853 145.101273 1.335 146.072556 1.039 146.096542 1.275 147.080536 2.806 148.088333 1.074 149.096161 0.996 149.710556 0.191 149.712418 0.447 149.716309 0.839 149.719437 0.466 155.085678 1.096 157.064743 1.441 157.101273 0.96 158.096634 0.59 159.080475 9.135 159.11734 0.585 161.096146 12.326 162.104233 2.802 163.054352 0.755 164.062195 0.495 165.069992 3.373 167.085922 0.65 169.101547 1.33 171.080276 0.44 171.117081 0.544 173.096481 1.042 173.523254 0.434 173.528183 0.426 174.104156 0.481 175.112183 0.758 179.085983 0.497 181.101379 0.724 183.117371 0.787 185.095718 0.459 193.101761 0.697 195.117157 0.716 197.09668 0.436 197.132645 0.383 207.117386 0.432 209.132523 0.384 211.112366 0.71 211.148911 0.914 213.128403 0.413 225.127548 0.449 239.144272 0.412 253.158691 0.946 254.166977 0.855 294.18576 1.525 312.196106 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129738 PEPMASS=312.196 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=MCE-DRUG NAME=Dienogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 INCHIAUX=AZFLJNIPTRTECV-FUMNGEBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129738 SCANS=14 42.033752 0.38 43.017723 0.6 44.0494 0.381 55.017677 1.279 55.054035 0.696 67.054001 1.292 79.020851 0.442 79.053986 4.52 81.069649 2.158 83.048904 1.957 91.054031 10.23 93.069672 5.117 95.04892 0.98 95.085327 1.561 97.064636 1.362 105.069725 7.246 107.049019 5.317 107.085335 3.487 108.080582 0.698 109.064743 1.802 115.054214 0.879 117.069794 4.733 119.085426 5.308 120.080627 0.912 121.064964 0.817 121.101074 0.416 123.080368 1.184 128.061981 1.386 129.069839 2.272 130.077713 0.39 131.073532 0.429 131.085541 4.366 132.0569 0.608 132.080719 1.96 133.064743 5.851 133.101196 3.013 134.072556 0.615 134.096512 0.861 135.080429 17.98 141.069839 1.357 143.085526 2.854 144.057114 0.372 145.064667 0.853 145.101273 1.335 146.072556 1.039 146.096542 1.275 147.080536 2.806 148.088333 1.074 149.096161 0.996 155.085709 1.096 157.064743 1.441 157.101273 0.96 158.096725 0.59 159.080444 9.135 159.11734 0.585 161.096161 12.326 162.104233 2.802 167.085922 0.65 169.101547 1.33 171.080276 0.44 171.117081 0.544 173.096481 1.042 173.528763 0.426 174.104156 0.481 175.112183 0.758 179.085983 0.497 181.101379 0.724 183.117371 0.787 185.095718 0.459 193.101761 0.697 195.117157 0.716 197.09668 0.436 197.132645 0.383 207.117386 0.432 209.132523 0.384 211.112366 0.71 211.148911 0.914 213.128403 0.413 225.127548 0.449 239.144272 0.412 253.158676 0.946 254.166977 0.855 294.185822 1.525 312.196106 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129739 PEPMASS=312.196 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=MCE-DRUG NAME=Dienogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 INCHIAUX=AZFLJNIPTRTECV-FUMNGEBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129739 SCANS=15 42.033752 2.115 43.017723 3.337 44.0494 2.119 55.017677 7.116 55.054035 3.869 67.054001 7.186 79.053986 25.139999 81.069649 12.003 83.048904 10.886 91.054031 56.900002 93.069672 28.462 95.04892 5.45 95.085327 8.68 97.064636 7.575 105.069725 40.304001 107.049019 29.573 107.085335 19.392 108.080582 3.881 109.064743 10.022 115.054214 4.887 117.069794 26.320999 119.085426 29.523001 120.080627 5.07 121.064964 4.547 121.101074 2.312 123.080368 6.583 128.061981 7.71 129.069839 12.639 130.077713 2.17 131.073532 2.387 131.085541 24.285 132.0569 3.38 132.080719 10.903 133.064743 32.541 133.101196 16.757999 134.072556 3.421 134.096451 4.789 135.08046 100.0 141.069839 7.545 143.085526 15.876 144.057114 2.07 145.064667 4.744 145.101273 7.427 146.072556 5.781 146.096542 7.089 147.080536 15.605 148.088333 5.974 149.096161 5.539 155.085709 6.098 157.064743 8.015 157.101273 5.34 158.096725 3.284 159.080566 50.808998 159.11734 3.256 161.096298 68.554001 162.104233 15.584 167.085922 3.616 169.101547 7.398 171.080276 2.448 171.117081 3.025 173.096481 5.798 174.104156 2.673 175.112183 4.216 179.085983 2.764 181.101379 4.026 183.117371 4.378 185.095718 2.553 193.101761 3.879 195.117157 3.98 197.09668 2.427 197.132645 2.131 207.117386 2.401 209.132523 2.135 211.112366 3.951 211.148911 5.085 213.128403 2.295 225.127548 2.498 239.144272 2.294 253.159576 5.262 254.166977 4.754 312.197693 5.79 END IONS BEGIN IONS TITLE=CCMSLIB00010129740 PEPMASS=312.196 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=MCE-DRUG NAME=Dienogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 INCHIAUX=AZFLJNIPTRTECV-FUMNGEBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129740 SCANS=16 79.020782 0.442 159.07959 0.624 161.095383 0.809 173.528763 0.426 253.157852 0.333 294.185516 0.796 312.196106 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129741 PEPMASS=312.196 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=MCE-DRUG NAME=Dienogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 INCHIAUX=AZFLJNIPTRTECV-FUMNGEBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129741 SCANS=17 79.02092 0.605 134.096649 0.523 135.080048 1.534 159.080109 2.322 161.095612 2.686 253.157394 0.638 294.185974 2.139 312.196075 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129742 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129742 SCANS=18 41.038639 1.713 42.033867 1.508 43.017887 0.664 44.01313 3.153 51.022949 1.15 53.038609 1.57 55.054188 8.636 56.04948 1.505 65.038544 0.763 66.046387 0.822 68.049454 0.925 69.033447 1.019 69.057289 0.475 70.065086 1.192 78.033783 1.193 79.054184 4.089 81.069778 7.164 82.06501 0.539 83.085388 1.385 91.054214 0.606 93.057266 1.526 96.044342 16.041 97.05217 8.687 98.059937 2.039 98.096306 1.919 103.054085 4.325 108.080711 2.158 109.06469 4.785 111.067795 0.491 114.12719 1.138 118.065109 1.618 121.064659 4.281 124.075577 5.605 126.085907 0.495 126.09124 100.0 126.093498 1.596 126.096764 0.686 126.099663 0.855 131.060303 3.499 149.713699 0.923 149.716736 2.756 151.021149 0.758 151.085968 0.787 152.070572 0.564 167.01619 10.125 170.081375 10.854 173.518524 1.218 173.521652 1.677 173.525299 1.768 173.528137 1.352 174.066528 1.798 179.081589 0.924 181.097244 6.45 184.042999 0.42 210.022278 0.754 287.139008 0.4 292.100189 0.415 335.105621 3.225 352.082153 0.752 352.132538 22.076 END IONS BEGIN IONS TITLE=CCMSLIB00010129743 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129743 SCANS=19 55.0541 8.089 79.054169 1.508 81.069679 6.31 83.085327 2.443 96.044449 1.425 97.052109 1.601 98.059822 2.824 98.096199 1.974 103.054085 7.632 108.080719 3.569 109.064644 8.443 114.12719 2.008 118.065109 2.854 121.064644 7.555 124.075356 4.563 126.091103 100.0 126.099663 1.508 131.060303 6.175 151.085968 1.389 167.016098 2.686 170.08139 19.153 173.518524 2.149 173.521545 2.959 173.52594 2.684 173.528137 2.386 174.066528 3.173 181.09726 7.37 335.104523 1.357 352.082153 1.327 352.132568 38.955002 END IONS BEGIN IONS TITLE=CCMSLIB00010129744 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129744 SCANS=20 55.0541 8.089 79.054169 1.508 81.069679 6.31 83.085327 2.443 96.044449 1.425 97.052109 1.601 98.059822 2.824 98.096199 1.974 103.054085 7.632 108.080719 3.569 109.064644 8.443 118.065109 2.854 121.064644 7.555 124.075417 4.563 126.091194 100.0 126.099663 1.508 131.060303 6.175 151.085968 1.389 167.016098 2.686 170.08139 19.153 173.518524 2.149 173.528137 2.386 174.066528 3.173 181.09726 7.37 END IONS BEGIN IONS TITLE=CCMSLIB00010129745 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129745 SCANS=21 114.127113 5.155 126.090874 48.387001 173.52594 6.889 352.082153 3.406 352.132416 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129746 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129746 SCANS=22 114.127289 3.32 124.07518 3.983 126.090981 100.0 173.521545 7.002 335.104523 3.211 352.132812 64.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010129747 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129747 SCANS=23 55.054119 8.089 79.054169 1.508 81.069687 6.31 83.085327 2.443 96.044449 1.425 97.052109 1.601 98.059822 2.824 98.096199 1.974 103.054123 7.632 108.080719 3.569 109.064651 8.443 118.065109 2.854 121.064636 7.555 124.075417 4.563 126.091217 100.0 126.099663 1.508 131.060318 6.175 151.085968 1.389 167.016098 2.686 170.081467 19.153 173.518524 2.149 174.066528 3.173 181.097366 7.37 END IONS BEGIN IONS TITLE=CCMSLIB00010129748 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129748 SCANS=24 114.127113 5.155 126.090805 48.387001 173.52594 6.889 352.082153 3.406 352.132141 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129749 PEPMASS=491.232 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=MCE-DRUG NAME=glimepiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129749 SCANS=25 114.127289 3.32 124.07518 3.983 126.090897 100.0 173.521545 7.002 335.104523 3.211 352.132538 64.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010129750 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129750 SCANS=26 43.017891 0.118 45.03355 0.154 51.663918 0.388 51.667038 0.511 69.033386 0.244 83.036308 0.321 87.043732 1.56 114.054543 1.526 117.020935 0.155 127.022705 0.336 149.688797 0.098 149.699585 0.125 149.704407 0.305 149.707352 0.248 149.711319 0.469 149.71463 0.636 149.717606 0.732 149.720261 0.184 149.722046 0.334 149.726151 0.313 149.730362 0.172 149.737457 0.104 149.744919 0.107 152.070572 0.303 155.017532 0.392 173.517319 0.353 173.521362 0.406 173.523697 0.479 173.525986 0.416 173.529022 0.451 173.532318 0.296 174.027664 0.205 175.035324 0.125 181.032364 0.237 182.0401 0.174 198.058197 0.221 200.030716 0.761 201.038635 0.608 202.046402 0.275 213.039139 0.402 214.047104 0.472 215.042068 0.382 219.048492 0.266 220.037201 0.357 221.045135 1.935 222.040939 0.676 225.040207 0.279 226.054825 0.462 227.04187 0.283 228.05011 4.407 229.033859 0.254 229.057877 3.181 231.049408 0.272 232.037018 0.117 233.045319 7.436 234.053238 3.588 242.04248 0.551 245.052124 0.105 247.046448 4.027 248.031799 0.544 248.056335 6.188 249.039948 10.342 250.047958 1.177 255.036469 0.139 256.045074 1.861 257.052704 2.333 260.03244 0.773 260.057373 0.313 260.955475 0.245 260.975098 0.663 260.98999 0.661 261.014923 1.216 261.040192 100.0 262.047791 0.676 263.054993 0.476 275.04364 5.58 276.022308 0.354 276.051239 29.125 277.058746 1.328 278.041229 0.217 278.066833 0.399 279.049622 0.218 281.030243 1.669 288.050476 0.578 289.05957 0.216 293.02948 0.297 308.041473 3.623 316.082123 0.482 332.077087 0.455 334.092285 0.613 344.07785 0.325 362.086731 0.407 387.944641 0.821 402.956146 1.034 405.954712 0.755 464.991577 20.945 END IONS BEGIN IONS TITLE=CCMSLIB00010129751 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129751 SCANS=27 51.663918 0.388 51.667038 0.511 69.033386 0.244 83.036308 0.321 87.043716 1.56 114.054543 1.526 127.022705 0.336 149.704773 0.305 149.714722 0.287 149.71817 0.276 149.72583 0.313 152.070572 0.303 155.017532 0.392 173.517319 0.353 173.521362 0.406 173.529022 0.451 173.532318 0.296 198.058197 0.221 201.038757 0.608 213.039459 0.402 214.047104 0.472 215.042068 0.382 219.04744 0.266 221.045441 1.935 222.040939 0.676 225.040207 0.279 226.054825 0.462 227.041916 0.283 228.050125 4.407 229.034393 0.246 229.057877 3.181 231.049408 0.272 233.045334 7.436 234.053238 3.588 242.04248 0.551 247.046448 4.027 248.03157 0.544 248.056335 6.188 249.040054 10.342 250.048248 1.177 256.045074 1.861 257.052734 2.333 260.032562 0.773 260.057373 0.313 260.955475 0.245 260.975098 0.663 260.98999 0.661 261.014923 1.216 261.040222 100.0 262.047852 0.676 263.054993 0.476 275.043762 5.58 276.022308 0.354 276.05127 29.125 277.058868 1.328 278.041229 0.217 278.066833 0.399 279.049622 0.218 281.030334 1.669 288.050476 0.578 289.05957 0.216 293.02948 0.297 308.041473 3.623 316.082123 0.482 332.077087 0.455 334.092285 0.613 344.07785 0.325 362.086731 0.407 387.944641 0.821 402.956146 1.034 405.954712 0.755 464.991577 20.945 END IONS BEGIN IONS TITLE=CCMSLIB00010129752 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129752 SCANS=28 69.033386 0.244 83.036308 0.321 87.043854 1.286 127.022705 0.336 149.714722 0.287 155.017532 0.392 173.521362 0.406 198.058197 0.221 201.038757 0.608 213.039459 0.402 214.047104 0.472 215.042068 0.382 219.04744 0.266 221.045441 1.935 222.040939 0.676 225.040207 0.279 226.054825 0.462 227.041916 0.283 228.050125 4.407 229.034393 0.246 229.057877 3.181 231.049408 0.272 233.045395 7.436 234.053238 3.588 242.04248 0.551 247.046448 4.027 248.03157 0.544 248.056335 6.188 249.040237 10.342 250.048248 1.177 256.045074 1.861 257.052734 2.333 260.032562 0.773 260.057373 0.313 260.955475 0.245 260.975098 0.663 260.98999 0.661 261.014923 1.216 261.040253 100.0 262.047852 0.676 263.055847 0.26 275.043762 5.58 276.022308 0.354 276.051605 29.125 277.05957 1.322 278.041229 0.217 281.030609 1.669 289.05957 0.216 293.02948 0.297 308.041473 3.623 387.945587 0.344 402.957886 0.486 END IONS BEGIN IONS TITLE=CCMSLIB00010129753 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129753 SCANS=29 51.663868 1.853 51.667 2.44 87.043602 5.249 114.054527 7.288 152.070496 1.033 173.517319 1.686 173.529022 2.152 249.039658 5.725 261.04007 4.058 263.054443 1.348 276.05069 31.455 277.058624 3.945 278.0672 1.025 279.049622 1.041 288.050293 1.394 316.083038 1.192 332.077576 1.742 334.092255 2.927 344.07785 1.55 362.086731 1.946 387.945068 2.075 402.957336 0.958 464.991821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129754 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129754 SCANS=30 51.663975 1.852 51.667088 1.994 87.043694 8.433 114.054565 7.208 149.704773 1.649 149.71817 1.495 149.72583 1.69 152.070633 1.64 173.532318 1.603 233.044434 2.656 249.039459 12.56 261.039459 30.76 263.05484 2.573 276.050568 44.700001 277.058319 7.182 278.06662 2.157 281.029175 2.168 288.050568 3.123 316.081665 2.604 332.076691 2.461 334.092346 2.252 387.944031 4.437 402.955078 5.594 405.954712 4.085 464.991272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129755 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129755 SCANS=31 69.033386 0.244 83.036308 0.321 87.043854 1.286 127.022705 0.336 155.017532 0.392 173.521362 0.406 198.058197 0.221 201.038757 0.608 213.039459 0.402 214.047104 0.472 215.042068 0.382 219.04744 0.266 221.045441 1.935 222.040939 0.676 225.040207 0.279 226.054825 0.462 227.041916 0.283 228.050125 4.407 229.034393 0.246 229.057877 3.181 231.049408 0.272 233.045395 7.436 234.053238 3.588 242.04248 0.551 247.046448 4.027 248.03157 0.544 248.056335 6.188 249.040237 10.342 250.048248 1.177 256.045074 1.861 257.052734 2.333 260.032562 0.773 260.057373 0.313 260.955475 0.245 260.975098 0.663 260.98999 0.661 261.014923 1.216 261.040253 100.0 262.047852 0.676 263.055847 0.26 275.043762 5.58 276.022308 0.354 276.051605 29.125 277.05957 1.322 278.041229 0.217 281.030609 1.669 289.05957 0.216 293.02948 0.297 308.041473 3.623 387.945587 0.344 402.957886 0.486 END IONS BEGIN IONS TITLE=CCMSLIB00010129756 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129756 SCANS=32 51.663868 1.853 51.667 2.44 87.043602 5.249 114.054527 7.288 152.070496 1.033 173.529022 2.152 249.039658 5.725 261.04007 4.058 263.054443 1.348 276.05069 31.455 277.058624 3.945 278.0672 1.025 279.049622 1.041 288.050293 1.394 316.083038 1.192 332.077576 1.742 334.092255 2.927 344.07785 1.55 362.086731 1.946 387.945068 2.075 402.957336 0.958 464.991821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129757 PEPMASS=566.039 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=MCE-DRUG NAME=RO4987655 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129757 SCANS=33 51.663975 1.852 51.667088 1.994 87.043694 8.433 114.054565 7.208 152.070633 1.64 233.044434 2.656 249.039459 12.56 261.039459 30.76 263.05484 2.573 276.050568 44.700001 277.058319 7.182 278.06662 2.157 281.029175 2.168 288.050568 3.123 316.081665 2.604 332.076691 2.461 334.092346 2.252 387.944031 4.437 402.955078 5.594 405.954712 4.085 464.991272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129758 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129758 SCANS=34 41.038689 0.773 43.054279 0.38 43.572067 0.434 43.574348 0.657 45.033569 2.202 51.022984 0.697 53.038609 0.445 55.017857 0.757 65.038567 2.575 66.041916 0.641 68.049423 0.339 69.523422 0.196 73.028435 3.067 75.022911 2.703 76.026817 0.203 77.038567 0.375 78.033798 0.748 79.017845 0.424 79.054192 0.764 81.033463 1.762 88.018127 0.295 89.038536 0.736 91.054199 11.379 93.033508 0.338 94.065086 0.806 95.04911 0.878 95.060333 0.394 96.044373 3.638 97.028397 0.753 99.022934 0.213 101.038559 1.405 104.049469 0.591 105.044739 1.3 106.02874 3.06 107.012741 0.523 109.028404 1.08 111.044083 0.347 115.054459 0.213 116.049454 1.923 117.057281 4.367 118.065109 4.475 119.049133 8.579 121.028397 0.656 121.039612 0.453 121.075798 0.278 122.031769 0.211 123.022835 0.216 123.055183 0.808 124.039291 2.223 125.038437 0.298 127.038986 1.539 128.049454 3.077 129.044708 6.56 132.007904 0.259 133.039566 0.844 134.047592 0.21 134.059998 0.209 135.031525 0.516 136.039291 3.854 137.034592 2.965 137.038559 0.458 138.033752 0.237 139.054245 1.659 140.049454 1.424 143.023911 0.291 143.060425 2.604 149.023285 4.229 149.034561 0.374 149.038544 1.168 149.058533 0.291 149.707611 0.38 149.712723 0.398 149.715775 1.129 149.718414 0.723 149.722137 0.467 150.026642 1.341 150.042419 2.392 150.046371 0.642 151.050232 2.75 152.034149 0.548 152.049454 0.499 152.062119 0.281 153.054581 0.439 153.0569 0.698 154.065155 1.08 155.060318 0.214 159.055374 0.296 161.034576 13.213 161.03862 0.198 161.070969 0.582 162.029907 0.835 162.042343 0.557 162.055099 1.613 163.050293 0.782 163.054153 0.208 164.0495 1.957 165.044861 0.373 165.057404 1.012 166.065247 3.261 167.049088 0.412 167.07309 0.336 168.068359 0.244 168.081009 0.606 169.064911 1.104 169.076187 0.314 170.060165 2.361 173.519638 0.43 173.52179 0.641 173.523987 0.655 173.526245 0.333 173.527512 0.566 175.041748 1.365 176.049637 1.283 176.057968 0.197 177.044876 0.329 177.05336 1.201 177.05748 1.181 177.066284 0.631 178.05278 0.4 178.06105 0.302 178.065262 2.622 179.045288 1.956 179.060516 0.901 180.068268 0.284 180.080978 0.379 181.076111 0.73 182.083939 0.402 183.068054 0.584 184.075958 0.242 185.059799 0.334 186.034088 0.304 187.041687 0.216 187.0504 3.019 188.049576 1.203 189.044724 0.328 189.057159 0.224 190.052734 0.32 190.06485 0.816 191.060471 1.654 191.073074 0.384 192.068344 4.691 193.063797 0.419 193.076172 4.125 194.06015 5.936 194.084 0.324 195.055298 0.519 195.091782 2.001 196.075806 0.383 202.052673 1.015 202.06134 0.221 203.060532 9.188 204.055771 1.446 204.068405 2.158 205.076263 5.676 206.060257 1.967 206.071533 0.466 206.084106 0.352 207.079346 1.403 208.063126 0.231 208.075821 0.227 209.071182 0.304 211.063431 0.249 213.044937 0.918 215.06073 1.18 216.068604 0.545 217.06366 0.857 218.071564 1.314 219.055725 0.268 219.079376 5.918 219.091995 0.421 220.063354 0.244 220.076553 0.256 220.087219 23.735001 221.071243 3.005 221.094971 0.751 221.1073 0.265 222.055283 0.635 222.066254 0.279 222.102875 1.289 223.074142 0.21 223.086639 0.718 228.05571 0.217 229.076431 0.544 230.071548 12.441 231.05571 0.359 231.079407 24.235001 231.086395 0.224 232.0634 0.275 232.087219 4.005 233.071136 0.78 233.095123 1.16 234.079041 0.268 235.074234 0.786 236.071228 0.215 237.066101 2.327 238.073898 0.971 243.055756 0.198 243.079208 0.385 244.086975 0.404 246.066528 2.42 246.102844 0.471 247.07431 2.837 247.110718 0.313 248.082108 21.327 248.118271 3.208 249.089966 0.923 250.07402 0.398 250.097748 5.137 251.081787 1.873 256.087097 0.214 258.066895 1.014 259.074371 1.368 260.082123 6.188 261.06601 1.191 261.090485 0.594 262.098022 1.405 263.081696 0.579 264.089569 0.252 274.098389 0.396 275.069733 0.921 276.077179 15.525 276.113373 2.519 277.061157 0.302 277.085358 3.06 277.097809 0.488 278.069336 0.198 278.074707 0.749 278.078888 0.713 278.085449 1.122 278.092804 100.0 278.110626 0.507 278.115448 0.199 279.095917 0.186 286.09848 0.349 288.076843 0.391 289.085785 0.732 290.093292 4.058 291.10141 1.08 302.093536 0.621 304.02774 0.622 304.08783 0.597 304.091766 0.532 304.108429 96.43 304.124725 0.448 304.128693 0.699 348.134247 2.546 392.16095 31.294001 END IONS BEGIN IONS TITLE=CCMSLIB00010129759 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129759 SCANS=35 41.038689 0.93 43.054279 0.458 43.572067 0.522 43.574348 0.79 45.033569 2.648 73.028435 3.689 91.054199 2.433 117.057419 0.973 118.065147 5.186 119.049164 0.619 128.049408 1.078 133.039444 0.487 136.039291 1.249 143.060638 1.749 149.02327 0.706 151.050507 0.932 153.055435 0.53 161.034546 2.505 162.055161 1.941 166.066101 0.517 170.060242 0.971 173.519638 0.518 173.521866 0.771 173.525513 0.614 173.528549 0.681 177.066452 0.759 178.065201 1.332 187.050522 2.57 190.063583 0.702 192.069031 0.459 193.076233 1.426 195.09166 0.629 203.060944 0.56 205.076492 3.04 206.060364 1.725 207.079468 1.344 215.061356 0.61 219.079483 3.411 220.087418 11.802 221.071472 2.37 222.055328 0.462 222.103287 1.169 223.08638 0.697 230.071793 1.617 231.079697 14.229 232.08728 3.389 233.070984 0.498 233.095291 1.341 235.074402 0.769 237.065948 1.223 238.074005 0.856 244.086761 0.486 246.066772 0.944 247.074539 1.846 248.082336 11.929 248.117371 0.957 249.090637 0.574 250.0979 4.62 251.082352 0.631 258.067261 1.22 259.074707 1.645 260.082275 7.444 261.065948 0.946 261.090973 0.714 262.098022 1.69 263.081757 0.697 274.098846 0.476 275.070404 0.435 276.077362 10.797 276.112946 1.266 277.085938 3.575 278.093079 70.547997 286.098907 0.42 288.076416 0.47 289.085938 0.88 290.093292 4.881 291.10141 1.299 302.093536 0.747 304.02774 0.748 304.108673 100.0 348.134247 3.062 392.16095 37.645 END IONS BEGIN IONS TITLE=CCMSLIB00010129760 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129760 SCANS=36 41.038689 1.703 43.054279 0.838 45.033546 4.851 73.028366 5.874 91.054138 4.457 117.057419 1.783 118.065071 9.499 119.049164 1.133 128.049408 1.975 133.039444 0.892 136.039291 2.289 143.060638 3.203 151.050507 1.707 153.055435 0.971 161.034546 4.588 162.055099 3.296 166.066101 0.947 170.060242 1.778 173.521866 1.412 173.528549 1.247 177.066452 1.39 178.065201 2.44 187.050552 4.707 190.063583 1.286 192.069031 0.84 193.076233 2.612 195.09166 1.152 203.060944 1.026 205.076447 5.567 206.060364 3.16 207.079468 2.462 215.061356 1.117 219.079575 6.248 220.087372 21.618 221.071487 4.341 222.055328 0.846 222.103287 2.142 223.08638 1.276 230.071854 2.962 231.079651 26.063 232.087219 6.207 233.070984 0.912 233.095169 2.457 235.074402 1.408 237.065948 2.24 238.074005 1.568 244.086761 0.89 246.066772 1.729 247.074539 3.381 248.082245 21.85 248.116531 1.501 249.090393 1.052 250.097946 8.462 251.082352 1.155 259.074585 3.013 260.082214 13.634 261.065948 1.732 261.091064 1.308 262.097778 2.714 263.081757 1.277 276.077332 19.777 276.112274 1.3 277.086121 2.571 278.093018 100.0 288.076416 0.862 290.09317 8.94 304.108734 45.054001 END IONS BEGIN IONS TITLE=CCMSLIB00010129761 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129761 SCANS=37 43.572067 1.387 43.574348 2.098 149.023361 1.876 278.092194 1.718 304.108215 7.065 348.132782 2.122 392.160919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129762 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129762 SCANS=38 45.033627 1.128 73.028496 3.689 91.054504 0.477 118.0653 2.749 149.023178 0.629 162.055206 1.941 173.519638 0.518 173.525513 0.614 187.050476 1.61 205.076752 0.615 219.079147 0.853 220.087555 4.593 221.071381 0.6 230.071655 0.791 231.079895 3.244 232.087524 0.823 233.095642 0.48 248.082474 8.149 248.118088 0.957 249.091019 0.374 250.097839 2.943 258.067261 1.22 259.074921 1.021 260.082428 4.02 261.09082 0.514 262.098236 1.69 274.098846 0.476 275.070404 0.435 276.077454 6.18 276.113342 1.266 277.085876 3.575 278.093109 70.547997 286.098907 0.42 289.085938 0.88 290.093475 3.04 291.10141 1.299 302.093536 0.747 304.02774 0.748 304.108673 100.0 348.134613 3.062 392.161194 5.241 END IONS BEGIN IONS TITLE=CCMSLIB00010129763 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129763 SCANS=39 41.038689 1.703 43.054279 0.838 45.033546 4.851 73.028366 5.874 91.054138 4.457 117.057419 1.783 118.065071 9.499 119.049164 1.133 128.049408 1.975 133.039444 0.892 136.039291 2.289 143.060638 3.203 151.050507 1.707 153.055435 0.971 161.034546 4.588 162.055099 3.296 166.066101 0.947 170.060242 1.778 173.521866 1.412 177.066452 1.39 178.065201 2.44 187.050552 4.707 190.063583 1.286 192.069031 0.84 193.076233 2.612 195.09166 1.152 203.060944 1.026 205.076447 5.567 206.060364 3.16 207.079468 2.462 215.061356 1.117 219.079575 6.248 220.087433 21.618 221.071487 4.341 222.055328 0.846 222.103287 2.142 223.08638 1.276 230.071854 2.962 231.079636 26.063 232.087219 6.207 233.070984 0.912 233.095169 2.457 235.074402 1.408 237.065948 2.24 238.074005 1.568 244.086761 0.89 246.066772 1.729 247.074539 3.381 248.08226 21.85 248.116531 1.501 249.090393 1.052 250.097946 8.462 251.082352 1.155 259.074585 3.013 260.082245 13.634 261.065948 1.732 261.091064 1.308 262.097778 2.714 263.081757 1.277 276.077393 19.777 276.112274 1.3 277.086121 2.571 278.092987 100.0 288.076416 0.862 290.09317 8.94 304.108704 45.054001 END IONS BEGIN IONS TITLE=CCMSLIB00010129764 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129764 SCANS=40 43.572067 1.387 43.574348 2.098 278.092194 1.718 304.108215 7.065 348.132782 2.122 392.160828 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129765 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129765 SCANS=41 45.033627 1.128 73.028496 3.689 91.054504 0.477 118.0653 2.749 162.055206 1.941 173.525513 0.614 187.050476 1.61 205.076752 0.615 219.079147 0.853 220.087555 4.593 221.071381 0.6 230.071655 0.791 231.079895 3.244 232.087524 0.823 233.095642 0.48 248.082474 8.149 248.118088 0.957 249.091019 0.374 250.097839 2.943 258.067261 1.22 259.074921 1.021 260.082428 4.02 261.09082 0.514 262.098236 1.69 274.098846 0.476 275.070404 0.435 276.077454 6.18 276.113342 1.266 277.085876 3.575 278.093109 70.547997 286.098907 0.42 289.085938 0.88 290.093475 3.04 291.10141 1.299 302.093536 0.747 304.02774 0.748 304.108673 100.0 348.134613 3.062 392.161194 5.241 END IONS BEGIN IONS TITLE=CCMSLIB00010129766 PEPMASS=395.219 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=MCE-DRUG NAME=QUISINOSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 INCHI=InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28) INCHIAUX=PAWIYAYFNXQGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129766 SCANS=42 41.038651 0.073 42.033955 0.051 50.015163 0.506 51.022968 5.01 52.018242 0.048 52.0308 0.096 53.038624 1.145 55.017899 0.051 62.01511 0.141 63.022923 2.033 65.038567 1.257 66.033859 0.039 66.046471 0.045 67.041664 0.063 67.05423 0.078 74.015083 0.402 75.022911 5.967 75.025398 0.073 76.018166 0.242 76.030731 0.519 77.038559 17.856001 77.041145 0.196 78.033745 0.038 78.046394 0.784 79.041672 0.031 81.033501 0.076 86.015076 0.084 87.022903 0.273 88.018196 0.041 88.030739 0.098 89.038559 2.313 89.040955 0.031 90.04641 1.021 91.05423 5.257 91.057129 0.066 92.049446 0.066 93.05732 0.031 95.049133 16.726 95.052116 0.197 95.054848 0.039 97.053276 0.029 98.015076 0.155 99.022911 0.047 100.018188 0.053 100.030746 0.072 101.038574 1.243 102.033813 0.47 102.04641 4.608 102.050446 0.047 103.041679 0.208 103.054207 10.402 103.057961 0.126 103.059456 0.031 104.049461 0.185 105.044731 2.679 105.046989 0.035 113.038559 0.185 114.033806 0.042 114.046394 0.107 115.054253 8.62 115.056297 0.112 115.059006 0.078 116.0495 0.42 116.062073 1.261 117.057335 2.527 117.059433 0.031 117.069878 3.292 117.072098 0.042 118.065125 0.342 119.049149 2.135 120.04438 0.357 121.028275 0.095 125.038734 0.035 126.046394 0.673 127.041595 0.159 127.054237 1.662 128.044403 0.061 128.046661 0.032 128.049484 12.94 128.051773 0.067 128.055038 0.096 128.059372 0.028 128.062012 0.728 128.064697 0.031 129.044724 1.985 129.047653 0.034 129.057312 2.623 130.039978 0.436 130.065155 0.039 132.057068 0.033 133.064957 0.031 134.060074 0.102 140.049545 0.164 141.057388 0.28 142.065231 1.942 143.066452 0.063 143.073029 14.91 143.075577 0.173 143.079697 0.137 143.083282 0.029 144.034607 0.034 144.053925 0.234 144.060959 0.044 144.064377 0.076 144.069656 0.151 144.073227 0.624 144.08075 100.0 144.083344 0.683 144.086975 0.696 144.089264 0.284 144.092926 0.1 144.098846 0.052 144.1017 0.389 144.107178 0.355 144.115005 0.137 144.122238 0.064 145.061478 0.031 145.064835 1.798 145.084167 0.115 146.060074 2.196 149.715897 0.085 155.060715 0.086 173.517715 0.097 173.523346 0.092 279.095154 0.094 280.100159 0.122 281.104034 0.136 305.111511 0.102 306.114563 0.088 307.11969 0.216 395.172394 0.326 END IONS BEGIN IONS TITLE=CCMSLIB00010129767 PEPMASS=395.219 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=MCE-DRUG NAME=QUISINOSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 INCHI=InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28) INCHIAUX=PAWIYAYFNXQGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129767 SCANS=43 51.022804 1.281 53.038536 0.269 65.03846 0.217 77.038445 1.066 78.046211 0.15 89.03862 0.216 90.046219 0.202 91.054001 0.82 95.04892 4.038 102.046288 1.022 103.05407 1.307 105.044525 0.705 115.054085 1.265 117.057243 0.454 117.069649 0.716 121.028275 0.218 128.049362 1.417 129.057159 0.432 142.065292 0.308 143.072968 2.503 144.053802 0.537 144.080734 100.0 144.101746 0.892 144.107178 0.813 144.115005 0.314 144.122238 0.147 145.06488 0.358 145.08429 0.171 146.059937 0.658 155.060715 0.197 173.517715 0.222 173.523346 0.211 279.095154 0.216 280.100159 0.279 281.104034 0.311 305.111511 0.235 306.114563 0.202 307.11969 0.494 395.172394 0.746 END IONS BEGIN IONS TITLE=CCMSLIB00010129768 PEPMASS=395.219 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=MCE-DRUG NAME=QUISINOSTAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 INCHI=InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28) INCHIAUX=PAWIYAYFNXQGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129768 SCANS=44 51.022804 1.562 53.038467 0.328 65.03846 0.265 77.038414 1.301 78.046211 0.183 89.03862 0.263 90.046219 0.247 91.05397 1.001 95.04892 4.925 102.046303 1.247 103.054077 1.594 105.044548 0.859 115.054085 1.542 117.057289 0.553 117.069641 0.874 121.02832 0.266 128.049332 1.728 129.057159 0.526 142.065125 0.376 143.072922 3.053 144.053787 0.552 144.080719 100.0 144.107178 0.824 144.114624 0.271 144.122238 0.179 145.064804 0.437 145.084579 0.208 146.059967 0.803 155.060654 0.241 173.517715 0.271 279.094391 0.264 280.099701 0.341 281.104156 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010129769 PEPMASS=395.219 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=MCE-DRUG NAME=QUISINOSTAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 INCHI=InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28) INCHIAUX=PAWIYAYFNXQGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129769 SCANS=45 143.07338 0.197 144.053787 0.537 144.080765 100.0 144.101685 0.892 144.107162 0.813 144.115112 0.314 173.522446 0.207 395.172394 0.746 END IONS BEGIN IONS TITLE=CCMSLIB00010129770 PEPMASS=395.219 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=MCE-DRUG NAME=QUISINOSTAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 INCHI=InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28) INCHIAUX=PAWIYAYFNXQGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129770 SCANS=46 51.022816 0.238 53.038654 0.176 77.038498 0.564 91.054054 0.611 95.048912 2.875 102.046242 0.376 103.054054 1.436 105.044487 0.591 115.054085 0.813 117.057167 0.335 117.069656 0.48 121.028221 0.213 128.049423 0.95 129.057144 0.489 142.065506 0.262 143.072983 2.513 144.053818 0.522 144.080719 100.0 144.101822 0.818 144.107193 0.855 144.115189 0.292 145.065002 0.252 145.083969 0.174 146.05986 0.384 155.060791 0.164 173.524216 0.239 279.09613 0.192 280.100769 0.247 281.103912 0.309 305.111511 0.267 306.114563 0.23 307.11969 0.561 END IONS BEGIN IONS TITLE=CCMSLIB00010129771 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129771 SCANS=47 51.022991 0.781 53.038651 0.283 58.267624 0.22 63.022945 0.407 74.015045 0.235 75.022949 0.186 76.030716 0.249 77.038574 3.437 78.033829 0.165 78.046379 0.383 79.054199 0.23 80.049477 0.93 81.033485 0.222 87.022934 0.587 89.038582 0.401 95.049149 3.17 98.015053 0.263 99.02285 0.173 102.046371 0.508 105.044754 5.538 111.022919 0.392 112.018082 0.186 113.023094 0.614 113.038597 0.396 114.033867 0.223 114.046509 0.342 115.054222 0.839 116.049515 0.358 122.01516 0.424 123.022903 0.246 125.038666 0.176 126.046364 1.553 127.054268 0.476 128.049454 0.222 129.044724 0.209 133.039719 0.309 135.022964 0.316 137.038605 0.576 138.033875 0.412 138.046432 2.937 139.05426 0.899 140.049515 4.978 142.052582 0.212 145.064819 0.952 146.015121 0.373 147.023132 0.163 149.038574 0.266 149.700348 0.152 149.706558 0.327 149.711502 0.258 149.715485 0.943 149.717499 0.671 149.721329 0.434 149.728745 0.278 150.046432 2.005 151.050262 1.181 151.054276 1.867 152.049515 0.336 152.062073 14.642 152.065399 0.255 153.044891 0.204 153.057404 0.526 153.069885 30.433001 153.072662 0.356 153.076935 0.175 154.065155 0.947 155.060379 0.476 156.056992 0.348 157.052307 0.228 158.014984 0.239 159.022995 0.24 161.034607 3.778 161.038681 0.93 161.045914 0.407 162.046478 0.885 163.050125 0.173 163.054291 13.834 164.049545 15.521 164.062103 3.101 165.044846 1.91 165.057434 3.341 165.069977 16.629 166.05278 0.16 166.065231 0.353 166.077835 0.289 167.073029 0.527 167.999573 0.218 168.068588 0.182 169.064941 2.847 170.01535 0.315 170.060226 0.641 171.055344 0.157 173.034683 0.486 173.515152 0.374 173.521454 0.762 173.523361 0.811 173.525604 0.851 177.057495 1.717 178.065292 2.71 178.077774 0.22 179.045349 2.428 179.060593 1.527 179.073135 2.679 180.055328 0.174 180.071518 0.26 180.080948 46.389999 180.090317 0.351 181.076279 0.372 183.055466 0.199 183.068069 0.573 183.080887 0.208 185.038773 0.573 186.033844 0.347 187.041885 0.51 187.054337 0.457 188.049637 3.953 189.057434 4.07 189.065979 1.945 189.070053 0.282 190.052582 0.222 190.055206 0.178 190.065231 42.404999 191.045578 0.564 191.060501 6.198 191.068329 0.152 191.073074 2.729 192.058228 0.201 192.068314 28.989 192.073639 0.174 192.080902 0.991 193.076202 0.203 193.08873 1.069 194.014999 0.198 194.060196 0.273 194.083893 0.166 194.096771 0.214 195.091904 1.621 196.07579 1.842 198.046432 0.361 200.062363 0.211 201.057678 0.225 203.060593 0.525 204.068375 1.037 205.076233 5.357 206.060257 1.071 206.084091 2.747 206.096512 0.248 207.055496 1.538 207.068146 0.976 207.076767 3.58 207.085892 0.19 207.091888 50.209 207.103821 0.384 208.075928 15.722 208.099686 0.938 208.112289 1.032 209.038986 0.312 210.034332 0.216 210.091278 0.243 211.054459 0.339 212.049774 0.497 214.065414 0.307 215.060516 0.171 216.080902 0.232 217.076355 0.171 217.088776 0.173 218.084045 0.29 219.067947 0.344 219.091904 0.56 220.075546 0.313 220.099533 0.378 221.071457 0.863 223.086655 0.157 224.062378 0.218 231.05545 0.242 232.063263 0.536 233.053604 0.253 233.057373 0.639 233.060242 0.59 233.071213 100.0 233.082291 0.408 233.084915 0.704 233.088898 0.206 233.107468 0.332 234.079071 1.093 234.115387 1.023 235.123215 1.493 236.049744 0.45 237.057663 0.165 238.065445 0.713 239.060257 0.161 239.081894 0.482 240.080963 0.226 242.083755 0.177 249.057312 0.36 251.073303 0.647 251.081711 15.758 252.081131 0.177 252.089539 0.648 263.06015 0.177 265.076233 0.814 266.084167 0.383 267.11322 1.312 276.068665 0.309 277.076324 0.402 278.084137 0.234 279.092133 1.016 279.113312 17.246 280.075806 0.217 280.09964 0.2 280.121216 0.412 349.108002 0.511 367.120575 0.451 393.099701 0.59 411.108093 0.371 439.141754 0.37 457.152466 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010129772 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129772 SCANS=48 113.023094 3.326 153.069885 8.334 161.034607 3.77 165.070129 2.258 173.034683 2.636 173.515152 2.027 173.519043 3.555 173.520691 4.128 173.526505 4.613 179.045486 5.691 180.080978 45.848 190.065445 7.257 191.045578 3.059 191.073212 2.26 192.068024 4.506 195.09201 3.845 196.075562 3.626 205.076096 7.852 206.084213 4.269 207.091949 54.832001 208.076065 12.609 208.099609 5.018 221.071945 1.962 233.07132 100.0 234.079117 5.923 235.123169 3.694 239.081985 2.296 251.081787 19.431 267.113525 4.561 279.113586 25.440001 349.108002 2.768 367.120575 2.442 393.099701 3.196 411.108093 2.009 439.141754 2.008 457.152466 3.003 END IONS BEGIN IONS TITLE=CCMSLIB00010129773 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129773 SCANS=49 173.521576 100.0 233.071167 85.125 279.113708 95.249001 END IONS BEGIN IONS TITLE=CCMSLIB00010129774 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129774 SCANS=50 153.069885 8.918 161.034607 4.034 165.070129 2.416 173.034683 2.82 173.519653 3.767 179.045425 6.09 180.080978 49.057999 190.065445 7.765 191.073212 2.419 192.068024 4.821 195.09201 4.114 196.075562 3.879 205.076096 8.401 206.084213 4.568 207.091904 58.671001 208.076065 13.492 208.099609 5.369 233.071259 100.0 234.079117 6.337 235.122681 2.013 251.081497 6.958 349.106598 2.052 END IONS BEGIN IONS TITLE=CCMSLIB00010129775 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129775 SCANS=51 113.023094 3.326 173.526505 4.613 179.045609 3.149 191.045578 3.059 207.092026 43.529999 221.071945 1.962 233.071396 100.0 235.123428 3.694 239.081985 2.296 251.081787 19.431 267.113922 3.221 279.113617 18.872999 349.108978 2.768 367.120575 2.442 393.098846 2.481 411.106903 1.802 END IONS BEGIN IONS TITLE=CCMSLIB00010129776 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129776 SCANS=52 173.515152 5.274 173.519043 9.251 207.091888 31.806999 233.071259 100.0 251.082108 14.485 267.113251 11.871 279.113556 66.209999 393.100342 8.318 411.109161 5.228 439.141754 5.225 457.152466 7.815 END IONS BEGIN IONS TITLE=CCMSLIB00010129777 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129777 SCANS=53 153.069962 9.721 161.034607 4.232 179.045853 7.287 180.081131 47.603001 190.065674 6.449 205.076111 6.881 206.084778 3.796 207.092041 55.820999 208.076172 13.212 208.09996 4.647 233.071548 100.0 234.080185 5.253 251.08284 5.85 END IONS BEGIN IONS TITLE=CCMSLIB00010129778 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129778 SCANS=54 173.525879 7.941 207.091858 43.716 233.071243 100.0 239.081818 3.239 251.081467 19.964001 267.114807 4.411 279.113464 23.294001 349.110107 3.378 393.099304 4.272 411.106903 3.103 END IONS BEGIN IONS TITLE=CCMSLIB00010129779 PEPMASS=569.167 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=MCE-DRUG NAME=Azilsartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) INCHIAUX=QJFSABGVXDWMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129779 SCANS=55 173.515152 6.713 207.09201 28.169001 233.071365 100.0 251.082184 14.312 267.113617 14.074 279.113647 72.695 393.100586 10.586 457.152924 6.937 END IONS BEGIN IONS TITLE=CCMSLIB00010129780 PEPMASS=491.141 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=MCE-DRUG NAME=Tesevatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+ INCHIAUX=HVXKQKFEHMGHSL-GOOCMWNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129780 SCANS=56 41.038666 0.1 42.03389 0.544 44.049526 4.234 51.022892 0.124 53.038582 0.131 55.054245 0.805 56.049335 0.282 57.057137 1.345 58.065117 9.487 65.038551 0.207 67.054192 3.241 68.049446 0.169 69.069824 0.058 70.065002 1.211 77.038544 0.116 79.054161 1.256 80.04937 0.063 81.05732 0.089 81.069839 0.672 82.065018 0.81 84.080589 0.191 91.054138 0.572 93.069847 0.677 94.06501 1.047 95.04911 0.149 95.072906 0.077 95.08548 3.318 96.080666 0.683 97.08857 0.186 105.069824 0.115 107.073067 0.066 107.085503 0.349 108.080727 0.109 109.064804 0.075 109.088585 0.078 109.101166 0.157 110.096237 0.141 124.111916 2.464 125.119553 0.195 136.111984 0.677 138.114304 0.057 138.116989 0.138 138.121338 0.574 138.12764 100.0 138.130234 1.062 138.133499 0.923 138.13765 0.899 138.146896 0.577 138.152527 0.489 138.159912 0.222 149.713531 0.136 149.716995 0.398 154.122482 0.266 173.521072 0.198 173.525803 0.2 173.532791 0.144 277.016724 0.059 290.049408 0.061 353.012299 0.059 354.02066 0.229 368.036438 0.326 491.141144 1.377 END IONS BEGIN IONS TITLE=CCMSLIB00010129781 PEPMASS=491.141 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=MCE-DRUG NAME=Tesevatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+ INCHIAUX=HVXKQKFEHMGHSL-GOOCMWNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129781 SCANS=57 44.049389 0.655 56.049335 0.43 57.057121 2.053 58.064972 1.523 67.054138 0.255 70.064896 1.848 79.054001 0.485 82.06485 0.881 84.080559 0.292 91.053848 0.224 93.069664 0.167 94.064903 1.179 95.085266 0.543 96.080513 0.825 107.085403 0.249 110.096123 0.216 124.111855 3.121 125.119553 0.298 136.111847 0.412 138.127533 100.0 138.137543 1.372 138.147003 0.88 138.152527 0.747 138.159912 0.34 154.122482 0.407 173.520905 0.303 173.532791 0.22 354.02066 0.35 368.036469 0.498 491.141144 2.101 END IONS BEGIN IONS TITLE=CCMSLIB00010129782 PEPMASS=491.141 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=MCE-DRUG NAME=Tesevatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+ INCHIAUX=HVXKQKFEHMGHSL-GOOCMWNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129782 SCANS=58 44.04937 0.687 56.049351 0.451 57.05714 2.152 58.06496 1.596 67.054138 0.268 70.064903 1.937 79.054001 0.508 82.064857 0.923 84.080559 0.306 91.053848 0.234 93.069664 0.175 94.064896 1.236 95.085266 0.569 96.08049 0.865 107.085403 0.261 110.096123 0.226 124.111877 3.272 136.111771 0.305 138.127579 100.0 138.13739 1.438 138.147049 0.755 138.152481 0.686 138.160034 0.308 154.122482 0.426 173.532791 0.23 354.019348 0.36 368.034149 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010129783 PEPMASS=491.141 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=MCE-DRUG NAME=Tesevatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+ INCHIAUX=HVXKQKFEHMGHSL-GOOCMWNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129783 SCANS=59 138.127441 100.0 138.138062 1.09 138.146973 0.932 138.152359 0.791 138.159821 0.36 491.141266 2.225 END IONS BEGIN IONS TITLE=CCMSLIB00010129784 PEPMASS=491.141 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=MCE-DRUG NAME=Tesevatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+ INCHIAUX=HVXKQKFEHMGHSL-GOOCMWNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129784 SCANS=60 44.049416 0.423 56.049316 0.281 57.057102 1.828 58.065014 0.447 70.064888 0.638 82.064835 0.523 94.064926 0.585 96.080566 0.36 124.111816 1.979 125.119553 0.298 136.111908 0.412 138.127579 100.0 138.137314 1.321 138.146973 0.779 138.15274 0.741 138.159897 0.291 173.520905 0.303 354.021942 0.35 368.037384 0.498 491.140686 0.555 END IONS BEGIN IONS TITLE=CCMSLIB00010129790 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129790 SCANS=66 50.015171 0.361 51.02298 6.795 53.038612 1.61 56.013123 0.641 63.022938 0.674 65.038612 0.942 74.01519 0.194 75.022911 0.361 76.030746 0.229 77.038551 3.745 87.022903 0.727 89.038559 2.64 91.041649 0.387 91.054214 0.835 95.049133 20.688999 96.044388 0.401 98.015068 0.429 102.046394 1.668 103.054199 25.514 103.056358 0.226 104.049469 1.671 105.044708 3.073 106.065163 0.757 109.007256 0.195 109.064796 1.098 110.015175 0.283 111.022919 0.466 113.038605 0.418 115.054237 9.255 116.06208 1.637 117.057335 2.437 118.065155 0.408 119.036713 0.244 119.049141 0.737 122.015106 0.212 125.023468 0.235 126.046326 0.346 128.0495 3.663 129.044708 0.806 129.057327 0.587 130.039978 0.232 130.06514 63.698002 130.067581 0.645 130.070816 0.495 132.044434 2.268 133.064789 0.383 137.038635 0.37 137.059982 0.876 138.046417 0.272 139.054214 0.808 140.049454 0.589 145.052399 2.237 146.06012 2.996 149.707642 0.37 149.713181 0.589 149.716171 0.98 149.718597 0.688 149.720062 0.247 149.723175 0.396 150.046494 0.319 152.062012 1.861 153.057266 4.49 153.069839 1.16 154.065079 0.576 156.044464 1.642 157.052338 0.32 158.029694 0.606 158.060196 85.017998 158.067841 0.627 158.09079 0.579 159.067856 0.603 161.038589 0.556 162.046494 0.509 163.054306 2.814 164.049561 2.48 164.062119 0.424 165.055206 0.39 165.057358 3.358 165.069977 1.6 166.065247 1.586 167.07103 2.102 167.073059 2.155 168.081024 0.716 169.052261 0.235 169.064835 0.486 170.060318 1.186 173.522064 0.366 173.524353 0.528 173.529541 0.409 177.055237 0.41 177.057465 0.432 178.065262 2.067 179.073029 2.112 180.076096 0.209 180.080872 11.014 181.052307 2.81 181.064896 0.667 181.088715 0.411 182.060074 0.572 183.067886 0.686 184.075546 0.745 190.065186 1.321 191.073105 0.74 192.081039 0.896 193.052277 2.335 193.088699 0.646 194.060181 4.225 194.096512 0.432 195.067444 1.654 196.075806 1.383 198.054749 0.684 204.081009 0.312 206.060333 1.172 207.068039 2.141 208.075958 5.818 209.047379 4.204 209.083725 0.909 210.055023 0.85 210.092072 2.176 212.070923 0.393 219.068207 0.699 220.076126 1.317 221.047348 7.963 221.083694 0.656 222.055298 3.575 222.091873 1.027 223.063156 1.377 224.071167 0.96 225.078888 0.253 226.087067 2.448 227.057541 0.197 234.055771 0.49 234.090714 0.432 235.06311 3.082 236.063538 0.204 236.070923 20.823 236.098785 0.376 237.078781 0.442 238.050079 1.047 238.087112 1.004 240.102585 0.743 248.07077 0.393 249.079147 0.599 250.051041 0.731 250.054779 0.394 250.086731 6.177 251.057922 5.458 251.094559 0.552 252.065704 0.417 252.102356 0.979 253.07338 0.246 253.10997 0.795 254.081879 3.732 262.086975 1.252 264.065826 9.209 265.073608 11.697 266.081543 12.608 267.052856 0.502 267.089203 0.202 268.097534 6.456 269.105377 3.029 278.08194 1.595 279.089539 28.407 280.097504 12.549 281.068909 2.516 282.076996 1.931 284.129089 2.783 294.113159 0.727 296.092865 6.481 297.100037 2.312 312.03714 0.763 312.123474 100.0 312.209106 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010129791 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129791 SCANS=67 91.054184 0.688 103.054062 0.619 106.065163 0.757 109.064796 1.098 115.0541 0.727 117.057335 2.437 118.065155 0.408 128.049515 1.012 130.065186 21.655001 132.044403 1.04 137.059982 0.876 145.052399 2.237 146.06015 2.996 158.029694 0.606 158.060303 85.017998 158.09079 0.579 159.067886 0.603 165.055206 0.39 167.07103 2.102 168.081436 0.56 170.060394 1.186 173.52594 0.519 173.529541 0.409 177.055237 0.41 180.081192 3.62 183.067688 0.686 184.075546 0.745 191.073303 0.74 192.081619 0.569 194.060471 1.788 195.066162 1.652 196.075897 1.383 198.054749 0.684 206.060837 0.527 207.068176 1.779 208.076294 5.818 209.047745 0.441 209.083801 0.909 210.092072 2.176 212.070923 0.393 219.06842 0.699 220.076492 1.317 221.047852 1.051 221.083679 0.656 222.055664 3.575 222.092133 1.027 223.06398 0.478 224.071442 0.96 226.087067 2.448 234.056244 0.49 234.090714 0.432 235.063583 3.082 236.07135 20.823 236.098785 0.376 237.078857 0.442 238.087112 1.004 240.102585 0.743 248.070541 0.393 249.079544 0.599 250.052216 0.731 250.054779 0.394 250.086975 6.177 251.058563 3.803 251.094559 0.552 252.102554 0.979 253.10997 0.795 254.081879 3.732 262.087036 1.252 264.066406 8.798 265.074097 9.312 266.082001 11.619 267.052887 0.502 268.097687 6.456 269.105377 3.029 278.082214 1.595 279.089844 28.407 280.09787 12.549 281.069153 2.516 282.077026 1.931 284.129181 2.783 294.113159 0.727 296.092865 6.481 297.100037 2.312 312.03714 0.763 312.123474 100.0 312.209106 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010129792 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129792 SCANS=68 91.054184 1.474 103.054062 1.326 106.065094 1.426 109.06485 2.352 115.0541 1.558 117.057297 5.219 118.065155 0.874 128.049515 2.168 130.065125 46.375999 132.044403 2.226 137.059937 1.875 145.052231 4.791 146.060135 6.416 158.060135 100.0 165.054901 0.819 167.071915 1.81 168.081436 1.199 170.060394 2.539 173.527054 0.836 177.055237 0.877 180.081131 7.753 183.067688 1.469 184.075546 1.595 191.073303 1.585 192.081619 1.219 194.060471 3.83 195.066956 2.71 196.075897 2.962 198.054794 1.465 206.060837 1.128 207.068146 3.809 208.076263 12.46 209.047745 0.945 209.083755 1.948 210.091919 4.661 212.070923 0.842 219.068573 1.496 220.07637 2.821 221.047852 2.25 221.083679 1.406 222.055481 7.657 222.092041 2.2 223.06398 1.024 224.071442 2.057 226.08699 5.243 234.056244 1.05 235.063583 6.601 236.07135 44.595001 237.079712 0.948 238.087173 2.149 240.102509 1.591 248.070541 0.842 249.079712 1.089 250.052216 1.566 250.08699 13.229 251.058395 8.146 252.102615 1.932 254.082062 5.743 262.086823 2.68 264.066406 18.843 265.074158 11.69 266.082153 20.283001 267.052887 1.076 268.097717 9.822 278.08197 2.671 279.089996 10.184 280.098145 13.325 281.069244 5.388 282.077179 1.561 296.093201 4.422 END IONS BEGIN IONS TITLE=CCMSLIB00010129793 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129793 SCANS=69 158.060257 7.811 167.070786 0.845 173.525101 0.519 195.065643 0.661 266.081665 0.504 279.089539 3.35 280.097534 1.652 284.128906 1.688 294.112427 0.626 297.100189 2.312 312.03714 0.763 312.123444 100.0 312.209106 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010129794 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129794 SCANS=70 106.065224 0.89 109.064713 0.815 117.057457 0.84 130.065399 6.747 137.060059 0.714 145.052582 2.516 146.060181 2.566 158.029694 0.713 158.060394 100.0 158.09079 0.682 159.067886 0.71 165.055496 0.458 167.070786 2.472 173.529541 0.481 180.08165 0.565 195.065765 1.943 198.054672 0.507 207.068298 0.417 208.076538 0.931 209.083847 0.781 210.092621 0.724 219.068192 0.504 220.076706 0.803 222.056458 0.938 222.092392 0.405 226.087341 0.869 234.090714 0.508 235.063614 0.777 236.07135 8.597 236.098785 0.442 237.077789 0.41 238.087036 0.753 240.102707 0.478 249.079391 0.705 250.054779 0.464 250.08696 5.643 251.060379 0.404 251.094559 0.649 252.102509 1.151 253.10997 0.935 254.081741 4.39 262.08728 1.171 264.066376 9.196 265.074066 10.953 266.081909 13.667 268.097656 7.594 269.105377 3.563 278.082428 1.876 279.089844 33.412998 280.097778 14.761 281.068726 0.744 282.076965 2.272 284.129333 3.274 294.11377 0.856 296.092773 7.623 297.099762 1.349 312.123718 6.055 END IONS BEGIN IONS TITLE=CCMSLIB00010129795 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129795 SCANS=71 91.054184 1.474 103.054062 1.326 106.065094 1.426 109.06485 2.352 115.0541 1.558 117.057297 5.219 118.065155 0.874 128.049515 2.168 130.065125 46.375999 132.044403 2.226 137.059937 1.875 145.052231 4.791 146.060135 6.416 158.060135 100.0 165.054901 0.819 167.071915 1.81 168.081436 1.199 170.060394 2.539 177.055237 0.877 180.081131 7.753 183.067688 1.469 184.075546 1.595 191.073303 1.585 192.081619 1.219 194.060471 3.83 195.066956 2.71 196.075897 2.962 198.054794 1.465 206.060837 1.128 207.068146 3.809 208.076263 12.46 209.047745 0.945 209.083755 1.948 210.091919 4.661 212.070923 0.842 219.068573 1.496 220.07637 2.821 221.047852 2.25 221.083679 1.406 222.055481 7.657 222.092041 2.2 223.06398 1.024 224.071442 2.057 226.08699 5.243 234.056244 1.05 235.063583 6.601 236.07135 44.595001 237.079712 0.948 238.087173 2.149 240.102509 1.591 248.070541 0.842 249.079712 1.089 250.052216 1.566 250.08699 13.229 251.058395 8.146 252.102615 1.932 254.082062 5.743 262.086823 2.68 264.066406 18.843 265.074158 11.69 266.082153 20.283001 267.052887 1.076 268.097717 9.822 278.08197 2.671 279.089996 10.184 280.098145 13.325 281.069244 5.388 282.077179 1.561 296.093201 4.422 END IONS BEGIN IONS TITLE=CCMSLIB00010129796 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129796 SCANS=72 158.060257 7.811 167.070786 0.845 173.525513 0.519 195.065643 0.661 266.081665 0.504 279.089539 3.35 280.097534 1.652 284.128906 1.688 294.112427 0.626 297.100189 2.312 312.03714 0.763 312.123444 100.0 312.209106 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010129797 PEPMASS=312.123 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=MCE-DRUG NAME=ic261 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+ INCHIAUX=JBJYTZXCZDNOJW-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129797 SCANS=73 106.065224 0.89 109.064713 0.815 117.057457 0.84 130.065399 6.747 137.060059 0.714 145.052582 2.516 146.060181 2.566 158.029694 0.713 158.060394 100.0 158.09079 0.682 159.067886 0.71 165.055496 0.458 167.070786 2.472 173.529541 0.481 180.08165 0.565 195.065765 1.943 198.054672 0.507 207.068298 0.417 208.076538 0.931 209.083847 0.781 210.092621 0.724 219.068192 0.504 220.076706 0.803 222.056458 0.938 222.092392 0.405 226.087341 0.869 234.090714 0.508 235.063614 0.777 236.07135 8.597 236.098785 0.442 237.077789 0.41 238.087036 0.753 240.102707 0.478 249.079391 0.705 250.054779 0.464 250.08696 5.643 251.060379 0.404 251.094559 0.649 252.102509 1.151 253.10997 0.935 254.081741 4.39 262.08728 1.171 264.066376 9.196 265.074066 10.953 266.081909 13.667 268.097656 7.594 269.105377 3.563 278.082428 1.876 279.089874 33.412998 280.097778 14.761 281.068726 0.744 282.076965 2.272 284.129333 3.274 294.11377 0.856 296.092773 7.623 297.099762 1.349 312.123718 6.055 END IONS BEGIN IONS TITLE=CCMSLIB00010129798 PEPMASS=333.157 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=MCE-DRUG NAME=APY29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1 INCHI=InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25) INCHIAUX=WJNBSTLIALIIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129798 SCANS=74 42.033894 0.669 50.015205 0.118 51.022976 2.091 52.018227 0.248 53.038616 5.706 54.033844 0.849 56.0495 0.326 63.022942 0.871 64.018188 0.161 64.030807 0.138 65.038551 0.434 66.033798 0.569 67.029068 1.268 67.041618 0.352 67.054192 1.258 68.024261 0.196 68.049423 0.338 69.044655 1.655 75.022919 0.115 76.018173 0.56 77.02597 0.219 77.038528 2.01 78.033821 0.936 78.04641 0.192 79.041656 0.119 79.054138 5.531 79.059601 0.245 80.049431 2.374 81.033508 0.391 81.04467 1.006 81.057281 0.753 82.052521 0.342 82.065056 0.426 83.047623 0.328 83.060242 0.206 88.018188 0.202 90.033829 4.017 91.041649 0.768 91.05423 0.289 92.0494 0.236 93.044655 0.38 94.040085 0.233 94.065056 0.735 95.049118 5.984 95.060234 0.339 96.044411 0.158 96.055504 1.465 96.080612 0.398 97.075981 0.233 102.033806 0.158 103.02906 0.178 103.054085 0.371 104.036888 0.162 104.049431 0.373 105.044716 2.387 105.05735 0.118 106.028687 0.111 106.039948 0.164 106.05249 0.717 106.064674 0.237 107.047775 0.271 107.060333 1.865 108.044403 0.151 108.055534 0.244 108.068176 1.273 109.050896 0.1 114.033844 0.113 115.029099 0.162 117.044746 1.568 118.039902 0.198 118.052544 3.038 118.064934 0.288 119.060333 1.007 120.05555 0.362 120.080635 0.408 121.050804 0.361 121.076065 0.729 122.071083 0.38 124.086884 5.121 129.044739 0.418 130.040024 0.47 130.06514 0.712 131.047821 0.301 131.060364 1.0 132.055634 4.606 132.068085 1.089 133.039612 0.146 133.063446 1.382 133.075989 0.895 134.058777 0.916 134.071228 7.042 135.055344 0.709 135.066544 1.91 142.039993 0.55 143.047791 0.623 144.055634 1.483 145.050919 1.229 145.075943 0.394 146.071167 0.535 147.066528 1.0 147.091736 0.36 148.075928 0.114 148.079941 0.145 148.086914 22.841999 149.082184 3.515 149.707245 0.2 149.713364 0.196 149.716034 0.405 149.719437 0.225 149.733093 0.101 150.04245 0.135 155.047806 0.136 155.060532 0.113 156.055634 2.451 157.050858 1.396 157.063522 0.675 158.05896 1.104 158.071304 20.813 159.066574 15.644 161.082275 0.205 165.044739 0.159 168.055756 0.953 169.050873 0.304 170.046265 0.15 170.071518 0.392 171.066727 0.327 172.061798 0.29 173.082245 1.07 173.521606 0.277 173.523987 0.316 173.526428 0.172 173.530304 0.228 174.077591 0.166 175.090988 0.255 175.097916 50.084999 175.107071 0.353 175.109253 0.118 180.055786 0.12 181.051102 0.196 182.058945 0.547 183.066711 2.451 185.082245 3.491 186.07753 0.291 193.050888 0.223 195.066544 1.023 196.074402 0.43 200.093124 1.854 209.069748 1.185 209.082474 0.206 210.077621 14.72 217.063812 0.149 219.06691 0.147 220.062119 0.116 221.069138 0.279 222.077927 1.209 224.080276 0.234 225.088608 1.56 227.104111 5.179 237.088348 0.441 239.104736 0.245 247.086563 0.583 249.089279 0.218 252.099182 0.362 258.01297 0.287 263.104919 0.364 265.119904 3.118 272.093536 0.529 273.10025 0.513 275.094452 0.202 276.099518 0.376 289.120148 0.71 290.115265 0.796 291.110474 0.496 316.130646 2.138 333.062988 0.622 333.157135 100.0 333.230042 0.45 333.251984 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010129799 PEPMASS=333.157 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=MCE-DRUG NAME=APY29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1 INCHI=InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25) INCHIAUX=WJNBSTLIALIIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129799 SCANS=75 42.03389 0.494 51.02301 0.318 53.038586 0.705 54.033798 0.383 56.0495 0.326 65.038483 0.269 66.033707 0.223 67.029137 0.273 67.041565 0.292 67.054176 0.832 68.049377 0.338 69.044617 1.655 77.038475 2.01 79.054123 5.531 79.059601 0.245 80.049355 2.374 81.044601 0.783 81.057289 0.294 82.052513 0.234 82.065056 0.426 83.047623 0.328 83.060242 0.206 91.054253 0.289 92.049416 0.236 93.044609 0.286 94.040207 0.233 94.065002 0.735 95.049026 3.296 95.060234 0.339 96.055504 1.465 96.080612 0.398 97.075981 0.233 103.054016 0.371 104.04937 0.372 105.044624 1.231 106.052376 0.436 106.064674 0.237 107.06028 1.865 108.055481 0.244 108.068115 0.829 117.044899 0.495 118.052505 1.654 118.064873 0.288 119.060287 1.007 120.055412 0.362 120.080635 0.408 121.050758 0.361 121.076103 0.729 122.071083 0.38 124.086884 5.121 130.06514 0.712 131.060287 1.0 132.055573 4.606 132.067978 1.089 133.063431 1.382 133.075974 0.895 134.058853 0.891 134.071228 7.042 135.055405 0.35 135.066544 1.91 143.047775 0.623 144.055634 1.483 145.050812 0.743 145.075943 0.394 146.071167 0.535 147.066513 0.668 147.091751 0.24 148.086914 13.7 149.082169 3.515 156.055603 1.247 157.050797 0.804 157.063507 0.305 158.059647 0.535 158.071304 10.006 159.066528 9.226 161.082275 0.205 168.055756 0.953 169.050644 0.304 170.071518 0.392 171.066727 0.327 172.061798 0.29 173.082245 1.07 173.521439 0.277 173.530304 0.228 175.09787 38.283001 183.066711 2.451 185.08223 3.491 186.07753 0.291 195.066528 1.023 196.074402 0.43 200.093124 1.854 209.069626 0.714 210.077591 9.672 221.069138 0.279 222.077927 1.209 224.080276 0.234 225.088608 1.56 227.104111 5.179 237.088348 0.441 239.104736 0.245 247.086563 0.583 249.089279 0.218 252.099182 0.362 258.01297 0.287 263.104919 0.364 265.119904 3.118 272.093536 0.529 273.10025 0.513 275.094452 0.202 276.099518 0.376 289.120148 0.71 290.115265 0.796 291.110474 0.496 316.130646 2.138 333.062988 0.622 333.157135 100.0 333.230042 0.45 333.251984 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010129800 PEPMASS=333.157 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=MCE-DRUG NAME=APY29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1 INCHI=InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25) INCHIAUX=WJNBSTLIALIIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129800 SCANS=76 42.03389 1.291 51.02301 0.831 53.038586 1.842 54.033798 1.0 56.0495 0.852 65.038483 0.702 66.033707 0.583 67.029137 0.714 67.041565 0.762 67.054176 2.173 68.049377 0.883 69.044617 4.322 77.038475 5.251 79.054123 14.447 79.059601 0.641 80.049355 6.202 81.044601 2.046 81.057289 0.767 82.052513 0.61 82.065056 1.112 83.047623 0.856 83.060242 0.538 91.054253 0.756 92.049416 0.616 93.044609 0.747 94.040207 0.61 94.065002 1.919 95.049026 8.609 95.060234 0.887 96.055504 3.826 96.080612 1.041 97.075981 0.609 103.054016 0.97 104.04937 0.972 105.044624 3.217 106.052376 1.14 106.064674 0.619 107.06028 4.871 108.055481 0.638 108.068115 2.165 117.044899 1.293 118.052505 4.321 118.064873 0.753 119.060287 2.629 120.055412 0.945 120.080635 1.066 121.050758 0.943 121.076103 1.905 122.071083 0.992 124.086884 13.378 130.06514 1.861 131.060287 2.612 132.055573 12.032 132.067978 2.844 133.063431 3.611 133.075974 2.338 134.058853 2.328 134.071228 18.396 135.055405 0.914 135.066544 4.99 143.047775 1.627 144.055634 3.874 145.050812 1.94 145.075943 1.029 146.071167 1.396 147.066513 1.744 147.091751 0.628 148.086914 35.786999 149.082169 9.183 156.055603 3.257 157.050797 2.101 157.063507 0.797 158.059647 1.396 158.071304 26.136 159.066528 24.099001 161.082275 0.535 168.055756 2.489 169.050644 0.795 170.071518 1.024 171.066727 0.855 172.061798 0.758 173.082245 2.795 173.521439 0.723 173.530304 0.595 175.09787 100.0 183.066711 6.403 185.08223 9.12 186.07753 0.76 195.066528 2.673 196.074402 1.124 200.093124 4.842 209.069626 1.866 210.077591 25.266001 221.069138 0.729 222.077927 3.157 224.080276 0.612 225.088608 4.075 227.104111 13.529 237.088348 1.152 239.104736 0.64 247.086563 1.523 249.089279 0.569 252.099182 0.946 263.104919 0.95 265.119904 8.144 272.093536 1.381 273.10025 1.34 275.094452 0.528 276.099518 0.983 289.120148 1.856 290.115265 2.079 291.110474 1.297 316.130646 5.585 333.157166 5.581 END IONS BEGIN IONS TITLE=CCMSLIB00010129801 PEPMASS=333.157 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=MCE-DRUG NAME=APY29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1 INCHI=InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25) INCHIAUX=WJNBSTLIALIIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129801 SCANS=77 175.097748 0.29 258.01297 0.287 333.062988 0.622 333.157135 100.0 333.230042 0.45 333.251984 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010129802 PEPMASS=333.157 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=MCE-DRUG NAME=APY29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1 INCHI=InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25) INCHIAUX=WJNBSTLIALIIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129802 SCANS=78 42.033913 1.306 51.022987 0.861 53.038651 1.48 54.033882 0.959 56.0495 0.882 65.038483 0.727 67.041557 0.627 67.054199 2.25 68.049454 0.879 69.044655 3.44 77.038521 5.437 79.054184 14.624 79.059608 0.596 80.049393 6.422 81.044647 1.673 81.057289 0.794 82.052513 0.632 82.06517 1.11 83.047623 0.886 83.060242 0.557 91.054207 0.783 92.049416 0.638 93.044685 0.774 94.06501 1.195 95.04908 8.667 95.060234 0.883 96.055557 3.526 96.08062 0.969 97.075981 0.631 103.053978 1.005 104.0495 1.006 105.04467 3.331 106.052437 1.18 106.064674 0.641 107.060303 4.272 108.055481 0.661 108.068153 1.986 117.044975 1.339 118.052551 4.341 119.060364 2.723 120.055374 0.923 120.080872 0.658 121.050842 0.764 121.076141 1.972 122.071037 0.825 124.086929 13.852 130.065262 1.839 131.060287 2.443 132.055618 11.886 132.067993 2.77 133.063492 3.595 133.075974 2.421 134.058838 2.314 134.071259 17.813999 135.055374 0.946 135.066635 4.862 143.047882 1.565 144.05571 3.643 145.050812 2.009 145.07608 0.863 146.07103 1.162 147.066467 1.738 147.091568 0.65 148.086945 37.056 149.082184 9.508 156.055603 3.372 157.050797 2.175 157.063675 0.825 158.059586 1.306 158.07135 25.983 159.066589 23.867001 161.082275 0.554 168.05571 2.269 169.050705 0.788 170.07135 1.06 171.066849 0.816 172.061798 0.785 173.082336 2.894 173.521439 0.748 175.0979 100.0 183.066696 6.63 185.08223 7.525 186.077621 0.633 195.066559 2.536 196.074631 1.164 200.093109 4.629 209.069565 1.932 210.077591 26.162001 221.069138 0.755 222.077911 3.269 224.080276 0.634 225.088669 4.219 227.104141 14.009 237.088211 1.124 239.104691 0.662 247.087234 1.271 249.089279 0.589 252.099426 0.98 263.104248 0.983 265.119843 8.432 272.09317 1.165 273.100433 1.388 275.094452 0.546 276.099518 1.018 289.120056 1.922 290.115204 2.153 291.110046 1.343 316.130585 5.783 333.157166 5.779 END IONS BEGIN IONS TITLE=CCMSLIB00010129803 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129803 SCANS=79 40.345856 2.045 55.054207 3.403 65.038658 0.351 67.05426 0.311 70.995003 0.285 82.065125 0.324 84.080757 1.468 85.010674 0.341 91.05423 0.414 99.026222 1.079 149.702423 0.309 149.708221 0.66 149.711319 0.437 149.71283 1.009 149.715546 2.089 149.718475 0.983 149.724197 0.638 152.061951 0.301 154.06514 0.31 165.069931 2.07 166.077866 0.352 167.073013 0.467 167.085541 1.117 168.080948 0.458 170.09639 1.102 171.10437 0.281 173.516388 0.63 173.521484 0.862 173.524414 1.106 173.526627 0.335 173.531204 0.605 176.06218 0.427 178.077744 1.52 179.085602 3.563 180.080658 1.536 181.064835 1.03 181.088898 0.287 182.096237 0.825 187.05423 0.531 189.069901 1.378 190.065201 0.626 191.072998 0.64 191.085617 0.745 192.057007 0.412 192.080902 2.049 193.088562 6.128 194.096298 2.843 200.062378 0.32 202.077789 0.77 203.072952 0.5 203.085632 0.93 204.080917 11.035 205.088638 4.184 205.101562 0.318 206.096466 36.793999 207.104248 2.253 208.112137 1.303 211.054611 0.428 213.070053 0.97 214.065292 1.303 215.073151 1.277 215.085709 0.747 216.080948 3.448 216.093445 0.499 217.088715 7.883 218.096527 15.49 219.104324 4.478 220.112198 15.133 221.042267 0.459 222.091446 0.288 223.058151 0.297 224.052948 0.384 224.062561 0.311 225.036758 1.522 226.065399 0.631 226.077972 0.404 227.07312 0.69 228.080856 1.796 229.088821 0.631 230.096558 10.282 231.10437 4.765 232.07608 0.368 232.112137 4.308 233.107605 0.443 233.119995 1.124 234.127899 1.794 235.045197 0.415 235.135712 0.385 236.052887 7.303 237.060883 0.49 238.065002 0.524 238.068344 1.964 239.07312 1.154 240.080887 1.809 241.088684 5.085 242.096527 2.463 243.104385 4.137 244.112183 10.395 245.083771 0.375 245.120071 0.686 246.091309 0.442 246.127731 18.548 247.045059 0.703 247.135559 23.344 248.052902 1.078 248.143356 77.691002 248.149918 0.86 248.158493 0.554 248.165802 1.437 249.060715 2.546 249.102188 0.623 250.068466 7.586 251.076309 9.36 252.047623 0.614 252.080688 0.847 253.088501 0.526 254.096436 2.236 255.104507 0.416 256.112213 2.488 257.119873 0.734 258.091492 0.511 258.097534 0.582 258.127686 25.309 259.135468 16.577 260.143402 2.922 261.102264 3.003 262.068329 4.019 262.110077 0.957 264.04776 0.388 264.083984 3.973 275.118103 0.678 276.084381 4.105 277.092194 1.852 280.042877 1.236 286.122772 4.233 290.099945 4.267 292.115631 29.474001 301.133698 0.293 303.149353 2.005 307.05368 0.657 309.069611 0.464 320.109741 0.365 321.06955 1.511 335.084259 0.41 335.121002 0.32 361.100372 0.357 363.089142 0.596 363.094666 0.475 363.116119 100.0 363.142426 0.526 380.143005 22.156 END IONS BEGIN IONS TITLE=CCMSLIB00010129804 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129804 SCANS=80 40.345879 2.045 40.347248 1.557 55.054127 2.843 84.080765 0.973 99.026146 1.079 165.070007 0.82 170.096283 1.071 173.516388 0.63 173.520416 0.862 173.52504 0.894 173.531204 0.605 179.085754 1.246 180.080338 1.15 182.095947 0.645 192.081055 1.091 193.088455 4.939 194.0961 2.497 204.080933 8.96 205.088562 3.146 206.096359 21.160999 207.103958 1.186 208.112106 0.992 216.080978 1.062 217.088623 5.142 218.096481 11.275 219.104202 3.873 220.112106 7.442 225.036621 1.522 230.096497 6.597 231.10437 4.252 232.11203 4.308 236.05278 6.252 238.068176 1.964 242.096603 1.191 243.104309 2.197 244.112183 7.118 246.127625 18.548 247.135422 8.458 248.143265 77.691002 248.165802 1.437 249.060699 1.309 250.068253 7.183 251.076233 9.36 256.11261 1.359 258.097534 0.582 258.127625 25.309 259.135437 11.543 260.143433 2.493 261.102142 1.702 262.067993 2.693 262.110138 0.957 264.083801 3.569 276.08432 2.77 277.092316 1.852 286.12265 1.564 290.099945 4.267 292.115662 11.283 321.070465 0.812 363.116302 100.0 380.143005 22.156 END IONS BEGIN IONS TITLE=CCMSLIB00010129805 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129805 SCANS=81 55.054127 3.659 84.080765 1.252 99.026146 1.389 165.070007 1.056 170.096283 1.379 173.520844 1.11 173.52504 1.15 179.085754 1.604 180.080338 1.481 182.095947 0.83 192.081055 1.404 193.088455 6.357 194.0961 3.214 204.080933 11.533 205.088562 4.049 206.096359 27.238001 207.103958 1.526 208.112106 1.277 216.080978 1.367 217.088623 6.619 218.096481 14.513 219.104202 4.986 220.112106 9.578 225.036621 1.959 230.096497 8.491 231.10437 5.473 232.11203 5.545 236.05278 8.048 238.068176 2.528 242.096603 1.533 243.104309 2.828 244.112183 9.162 246.127625 23.874001 247.135498 10.887 248.14328 100.0 248.165802 1.849 249.060699 1.685 250.068253 9.246 251.076233 12.047 256.11261 1.75 258.097534 0.75 258.127625 32.577 259.135437 14.857 260.143433 3.209 261.102142 2.191 262.067993 3.466 262.110138 1.231 264.083801 4.594 276.08432 3.565 277.092316 2.383 286.12265 2.013 290.099945 5.493 292.11557 14.523 END IONS BEGIN IONS TITLE=CCMSLIB00010129806 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129806 SCANS=82 40.345078 2.045 40.347248 1.557 173.519958 0.82 247.135117 0.668 292.116974 0.925 363.116364 100.0 380.143097 22.156 END IONS BEGIN IONS TITLE=CCMSLIB00010129807 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129807 SCANS=83 40.344894 1.214 40.347023 2.177 173.516388 0.957 173.531204 0.919 246.127716 1.415 247.135208 3.614 248.142593 1.117 292.11557 2.354 321.070465 1.233 363.116211 100.0 380.142456 4.91 END IONS BEGIN IONS TITLE=CCMSLIB00010129808 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129808 SCANS=84 55.054127 3.659 84.080765 1.252 99.026146 1.389 165.070007 1.056 170.096283 1.379 173.52504 1.15 179.085754 1.604 180.080338 1.481 182.095947 0.83 192.081055 1.404 193.088455 6.357 194.0961 3.214 204.080933 11.533 205.088562 4.049 206.096344 27.238001 207.103958 1.526 208.112106 1.277 216.080978 1.367 217.088623 6.619 218.096481 14.513 219.104202 4.986 220.112106 9.578 225.036621 1.959 230.096497 8.491 231.10437 5.473 232.11203 5.545 236.05278 8.048 238.068176 2.528 242.096603 1.533 243.104309 2.828 244.112183 9.162 246.127625 23.874001 247.135498 10.887 248.14325 100.0 248.165802 1.849 249.060699 1.685 250.068253 9.246 251.076233 12.047 256.11261 1.75 258.097534 0.75 258.127594 32.577 259.135468 14.857 260.143433 3.209 261.102142 2.191 262.067993 3.466 262.110138 1.231 264.083801 4.594 276.08432 3.565 277.092316 2.383 286.12265 2.013 290.099945 5.493 292.11557 14.523 END IONS BEGIN IONS TITLE=CCMSLIB00010129809 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129809 SCANS=85 40.345078 2.045 40.347248 1.557 173.519836 0.737 247.135117 0.668 292.116974 0.925 363.116333 100.0 380.143066 22.156 END IONS BEGIN IONS TITLE=CCMSLIB00010129810 PEPMASS=380.143 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=MCE-DRUG NAME=AZD1208 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1 INCHIAUX=MCUJKPPARUPFJM-UWCCDQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129810 SCANS=86 40.344894 1.214 40.347023 2.177 173.515778 0.881 173.531204 0.919 246.127716 1.415 247.135208 3.614 248.142593 1.117 292.11557 2.354 321.070465 1.233 363.116241 100.0 380.142334 4.91 END IONS BEGIN IONS TITLE=CCMSLIB00010129811 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129811 SCANS=87 50.015167 0.97 51.022957 16.278 52.018223 0.835 52.574032 1.333 52.577072 1.808 53.038586 2.206 62.015072 0.853 63.022896 13.691 64.030678 0.914 65.025986 2.846 65.038559 18.534 66.046379 6.785 69.008347 0.791 69.033501 0.647 74.015038 13.574 75.022896 50.105999 77.038513 8.438 78.033783 2.432 79.054184 3.332 80.013115 0.87 80.049416 4.642 81.033455 1.459 81.069725 0.632 90.033791 3.797 91.017769 8.399 92.02562 7.61 92.036858 3.855 92.049454 1.312 93.033463 4.82 94.041267 9.125 95.049095 18.809 96.044388 0.894 103.017792 37.310001 105.03334 19.417 105.044685 4.169 106.028702 2.038 107.012703 1.705 107.049095 0.759 107.060333 4.095 108.044334 5.869 109.064835 0.804 111.044029 17.080999 116.036858 0.64 116.049507 1.033 117.044701 1.308 119.012718 40.556999 119.048935 1.571 120.020561 20.259001 120.031738 2.798 121.028313 2.6 121.039658 1.815 122.036179 3.298 125.038521 1.191 125.059731 1.628 133.028107 4.727 134.04744 0.857 135.044052 18.224001 135.055252 16.471001 138.031189 0.884 145.050858 0.665 147.055237 2.755 148.039261 0.946 149.023132 2.143 149.070908 6.109 149.711258 0.86 149.713257 1.834 149.715927 3.568 149.718597 1.651 149.724243 0.835 150.046692 0.691 152.049438 0.902 153.054626 16.025999 154.065186 0.634 155.070175 0.784 161.034561 1.362 162.042358 3.425 163.038986 100.0 163.050201 35.074001 163.05423 0.633 163.086441 0.747 164.0495 6.959 165.044739 0.817 166.065125 1.383 167.073013 1.114 169.064682 1.332 170.060074 2.216 173.51622 1.623 173.518509 1.845 173.520996 0.745 173.523102 2.693 173.526184 2.308 173.529144 1.866 175.042099 0.651 175.050385 1.955 177.057327 1.038 177.065948 8.125 178.065216 1.077 178.073761 27.042 179.060471 4.575 181.076035 0.801 191.082199 1.4 193.097275 65.953003 202.061371 2.903 203.06897 3.506 204.077194 1.391 207.079651 0.686 208.087082 0.625 221.07132 0.894 222.102768 1.451 234.102844 0.679 235.074539 0.83 236.08194 2.247 237.077393 0.776 248.082092 1.212 249.065872 0.726 249.114716 1.576 250.097931 5.843 264.076874 2.221 265.084625 1.054 265.108917 3.452 268.108795 2.24 277.109467 9.008 278.093353 2.03 279.100769 4.244 280.086792 0.779 280.095306 0.865 280.108429 24.007 281.09256 1.517 293.103607 1.707 295.119202 3.433 296.104248 1.775 310.14444 1.346 397.132111 3.482 425.126465 9.492 429.158112 5.4 441.158386 2.742 443.137665 5.403 457.152832 9.228 473.182068 86.474998 END IONS BEGIN IONS TITLE=CCMSLIB00010129812 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129812 SCANS=88 52.574032 1.542 52.577072 2.09 95.048859 1.804 103.017181 2.027 105.03318 14.643 119.048935 1.817 133.028107 5.466 135.043945 4.378 149.023132 2.478 149.070908 7.065 153.054565 2.694 163.03891 63.494999 173.51622 1.876 173.518509 2.133 173.521942 2.365 173.525009 2.294 173.529144 2.158 177.065948 4.549 178.073746 18.386999 191.082199 1.619 193.097412 35.214001 202.061462 3.357 203.06897 4.054 204.077194 1.608 249.114716 1.822 250.097992 6.757 265.108917 3.992 268.108795 2.591 277.109467 10.417 278.093872 2.348 279.101257 4.0 280.108643 16.066999 293.103607 1.974 295.119202 3.97 296.104248 2.052 310.14444 1.557 397.132111 4.026 425.126465 10.976 429.158112 6.245 441.158386 3.171 443.137665 6.248 457.152832 10.671 473.182068 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129813 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129813 SCANS=89 95.048859 2.842 103.017181 3.193 105.03318 23.062 119.048935 2.861 133.028107 8.608 135.043945 6.894 149.023132 3.903 149.070908 11.126 153.054565 4.243 163.03891 100.0 173.51622 2.955 173.518509 3.36 173.521942 3.725 173.525009 3.613 177.065948 7.165 178.073746 28.959 191.082199 2.55 193.097412 55.459 202.061462 5.287 203.06897 6.385 204.077194 2.533 249.114716 2.87 250.097992 10.641 265.108917 6.288 268.108795 4.08 277.109467 16.406 278.093872 3.697 279.101257 6.3 280.108643 25.304001 293.103607 3.109 295.119202 6.253 296.104248 3.232 310.14444 2.452 397.132111 6.341 425.126465 17.287001 429.158112 9.835 441.158386 4.993 443.137665 9.84 457.152832 16.806 473.185028 6.314 END IONS BEGIN IONS TITLE=CCMSLIB00010129814 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129814 SCANS=90 52.574032 1.542 52.577072 2.09 173.529144 2.158 473.181976 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129815 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129815 SCANS=91 105.033318 21.218 133.028214 7.695 135.043884 7.325 149.070969 10.143 153.054703 4.325 163.038956 100.0 173.518509 3.57 177.066101 7.613 178.073807 30.77 193.097412 58.928001 202.061584 5.618 203.069061 6.64 204.077103 2.608 249.114792 2.64 250.09787 11.307 265.10849 5.162 268.108673 4.335 277.109406 17.431999 278.093781 3.929 279.101257 6.694 280.108521 26.886 293.103607 3.303 295.119141 6.644 296.104248 3.434 310.14444 2.606 397.131439 6.738 425.125916 18.368 429.157227 10.451 441.157288 5.306 443.136658 10.455 457.151855 17.857 473.183197 6.709 END IONS BEGIN IONS TITLE=CCMSLIB00010129816 PEPMASS=473.182 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=MCE-DRUG NAME=Lotamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129816 SCANS=92 52.574032 1.542 52.577072 2.09 173.528946 2.158 473.181976 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129817 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pinometostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3c(ccc(C(C)(C)C)c3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 INCHIAUX=LXFOLMYKSYSZQS-LURJZOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129817 SCANS=93 57.06987 0.607 63.795692 0.193 65.013458 0.216 67.029022 0.406 72.080765 0.618 79.054214 0.704 81.069847 0.806 86.09642 0.741 92.024307 0.794 96.080772 0.899 97.028435 0.99 112.112144 0.296 117.057251 0.337 119.035141 0.834 130.065109 0.339 131.060333 0.46 132.068161 1.0 133.07605 0.27 136.061752 12.692 137.045715 0.987 138.127747 1.802 144.068146 0.379 145.076019 1.339 149.707596 0.199 149.709839 0.304 149.712631 0.598 149.716293 1.141 149.718536 0.508 149.720963 0.37 152.143402 0.592 157.07605 2.315 158.083878 4.49 159.09166 0.431 160.099503 0.343 168.068268 0.293 169.076157 0.298 171.091751 0.843 172.099609 15.743 173.107437 32.634998 173.116348 0.225 173.521545 0.772 173.524216 0.901 173.526581 0.638 173.530838 0.565 174.115067 0.201 175.123215 0.98 181.076157 0.392 183.091599 0.226 185.107437 0.662 186.115311 0.816 187.123108 12.197 188.121033 0.191 188.130905 34.783001 188.15062 0.396 189.138474 0.593 192.068222 0.615 193.076126 0.809 194.084015 0.265 195.091766 0.8 196.099594 0.232 197.10733 0.863 198.115204 1.297 199.123077 4.012 201.138779 2.851 209.107468 0.823 210.115295 0.269 211.123154 0.775 212.131012 1.259 213.13884 2.246 214.146744 1.265 215.154358 0.244 223.123093 0.805 224.130951 0.21 225.138962 6.225 226.146713 0.451 227.154495 1.777 229.170319 2.048 237.138779 0.316 238.146866 0.311 239.154526 15.421 240.162323 6.72 241.170242 0.398 250.093567 0.917 253.169937 2.051 255.165405 0.321 255.169937 0.673 255.173462 0.559 255.177536 0.196 255.185715 100.0 255.201492 0.541 255.247787 0.559 256.189545 0.19 257.201263 1.651 267.185211 0.423 272.212311 0.189 284.212646 2.24 314.259552 2.174 326.259247 65.964996 326.349182 0.415 328.274933 0.768 339.207031 0.447 428.290955 3.525 563.242126 0.37 563.344543 7.944 END IONS BEGIN IONS TITLE=CCMSLIB00010129818 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pinometostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3c(ccc(C(C)(C)C)c3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 INCHIAUX=LXFOLMYKSYSZQS-LURJZOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129818 SCANS=94 72.080757 0.793 86.096397 0.68 96.080811 0.563 97.028435 1.27 136.061752 16.288 138.127731 1.562 152.143356 0.76 172.099899 1.437 173.107513 2.355 173.521805 0.991 173.530838 0.726 175.123383 1.096 187.123138 6.68 188.130936 15.346 188.15062 0.508 189.138275 0.761 199.122925 2.01 201.138779 3.487 213.138947 1.641 214.146637 1.178 225.139252 1.472 227.154526 1.911 229.17041 2.629 239.154907 1.817 240.162399 4.285 250.093567 1.177 253.1698 2.632 255.18576 100.0 255.247787 0.718 257.201324 2.119 267.184723 0.542 284.212799 2.806 314.259644 2.79 326.259277 84.657997 326.349182 0.533 328.275085 0.986 339.207031 0.574 428.291107 4.523 563.242126 0.475 563.344543 10.195 END IONS BEGIN IONS TITLE=CCMSLIB00010129819 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pinometostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3c(ccc(C(C)(C)C)c3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 INCHIAUX=LXFOLMYKSYSZQS-LURJZOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129819 SCANS=95 72.080757 0.793 86.096397 0.68 96.080811 0.563 97.028435 1.27 136.061783 16.288 138.127731 1.562 152.143356 0.76 172.099899 1.437 173.107513 2.355 173.522446 0.991 175.123383 1.096 187.123138 6.68 188.130936 15.346 188.15062 0.508 189.138275 0.761 199.122925 2.01 201.138779 3.487 213.138947 1.641 214.146637 1.178 225.139252 1.472 227.154526 1.911 229.17041 2.629 239.154907 1.817 240.162399 4.285 253.1698 2.632 255.18576 100.0 255.247787 0.718 257.201752 2.119 267.184723 0.542 284.212799 2.806 314.260681 0.493 326.259247 3.81 END IONS BEGIN IONS TITLE=CCMSLIB00010129820 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pinometostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3c(ccc(C(C)(C)C)c3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 INCHIAUX=LXFOLMYKSYSZQS-LURJZOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129820 SCANS=96 136.06163 4.504 173.521103 1.07 250.093567 1.39 255.185715 9.903 257.199799 0.72 314.259338 3.296 326.259277 100.0 326.349182 0.63 328.275085 1.164 339.207031 0.678 428.291199 5.195 563.34375 1.97 END IONS BEGIN IONS TITLE=CCMSLIB00010129821 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pinometostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3c(ccc(C(C)(C)C)c3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 INCHIAUX=LXFOLMYKSYSZQS-LURJZOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129821 SCANS=97 173.530838 4.027 255.186005 4.435 314.260254 2.784 326.259247 100.0 428.291046 25.108 563.242126 2.639 563.344666 56.587002 END IONS BEGIN IONS TITLE=CCMSLIB00010129822 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129822 SCANS=98 41.038624 1.864 50.015118 1.185 51.02293 18.358999 52.030727 0.256 53.038574 2.392 54.046391 0.426 55.017838 0.205 62.015057 2.066 63.022869 14.432 64.030701 3.985 65.038513 42.317001 65.04052 0.294 66.046326 0.685 67.054153 0.208 74.015038 0.588 75.02285 0.824 76.030678 1.024 77.038498 36.655998 77.040878 0.486 78.046326 1.119 79.054161 0.467 81.033493 0.211 87.022804 0.449 89.038475 33.501999 89.041306 0.436 90.04631 30.379999 90.049088 0.504 91.054138 100.0 91.056717 1.634 93.069809 0.93 95.049057 32.946999 98.014954 0.22 102.04631 4.268 103.054131 39.255001 103.058136 0.358 105.04464 6.399 105.069794 0.627 107.049042 4.889 111.023003 0.224 114.046333 0.27 115.054115 52.77 115.056168 0.63 115.058868 0.531 116.061951 45.747002 116.064018 0.736 116.066727 0.43 117.069733 0.487 118.041191 18.174 118.043274 0.29 118.064995 0.302 119.049034 0.221 121.062248 0.221 121.064705 21.285999 122.03611 0.319 126.046288 1.018 127.054131 0.384 128.061935 4.626 129.069778 3.879 130.065002 0.315 130.077667 0.85 131.043335 0.276 131.049042 56.458 131.051346 0.684 131.054886 0.47 131.060211 9.906 131.085419 9.85 132.093292 0.192 133.064774 0.317 133.101135 0.376 135.043976 21.499001 142.065155 0.198 143.049194 0.198 144.056839 0.324 145.064743 0.406 146.060059 0.282 147.067856 0.521 148.075577 0.354 149.096024 4.073 149.713898 0.722 149.716583 1.751 149.718765 0.274 155.060257 0.218 159.073792 0.337 159.080383 65.707001 159.088226 0.259 159.091568 3.789 160.075439 0.221 160.088196 16.112 162.071381 0.555 165.069885 0.946 169.076019 1.163 170.060104 0.338 170.083725 0.373 172.075775 0.284 173.071106 0.307 173.518341 0.637 173.520996 0.759 173.524063 0.869 173.526871 0.812 174.058578 0.208 177.091003 1.12 178.077469 0.393 181.101196 0.257 182.077805 0.218 186.078888 0.977 188.09465 0.32 189.082214 1.128 190.06633 0.636 193.101089 0.298 195.049026 0.371 195.072693 0.366 197.070587 0.185 198.052521 0.298 199.066437 0.195 202.053711 0.716 209.088409 0.255 209.095963 0.279 210.072617 0.595 212.0681 0.585 213.063599 0.575 215.055496 0.19 215.079315 0.247 217.077393 2.568 219.072891 0.362 220.056976 0.286 222.060135 0.489 224.056046 0.211 227.079147 0.639 237.083496 1.318 237.090942 0.46 239.079163 2.367 256.081635 0.396 257.089508 12.944 329.126099 0.796 345.120667 0.353 373.116455 0.786 391.126526 0.3 414.179199 0.254 415.163483 2.375 433.175049 2.41 504.211945 1.194 END IONS BEGIN IONS TITLE=CCMSLIB00010129823 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129823 SCANS=99 90.046082 8.659 91.053917 3.32 103.053856 2.202 118.041039 40.762001 131.048904 100.0 131.058624 1.865 131.085464 2.543 159.080368 33.305 160.088211 22.906 173.518341 2.503 173.520996 2.984 173.524094 3.418 173.526901 3.192 178.077332 1.544 239.079514 2.803 329.127045 1.954 373.117523 3.091 415.16452 3.624 433.175049 9.478 504.211945 4.694 END IONS BEGIN IONS TITLE=CCMSLIB00010129824 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129824 SCANS=100 90.046082 8.659 91.053917 3.32 103.053856 2.202 118.041039 40.762001 131.048904 100.0 131.058624 1.865 131.085464 2.543 159.080292 28.169001 160.088104 11.766 173.524094 3.418 178.077332 1.544 END IONS BEGIN IONS TITLE=CCMSLIB00010129825 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129825 SCANS=101 118.041054 14.787 131.049011 11.462 159.080429 100.0 160.088257 68.776001 173.518341 7.516 173.526169 9.535 239.079514 8.416 329.127045 5.866 373.117523 9.282 415.16452 10.88 433.175262 28.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010129826 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129826 SCANS=102 159.080475 66.196999 173.520996 35.848 173.527634 38.341 433.174835 100.0 504.211945 56.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010129827 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129827 SCANS=103 90.046082 11.596 118.041054 40.823002 131.04892 100.0 159.080276 28.385 160.08812 12.615 END IONS BEGIN IONS TITLE=CCMSLIB00010129828 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129828 SCANS=104 118.041016 20.868999 131.048859 12.624 159.080322 100.0 160.088181 67.265999 173.526169 14.338 239.079239 7.499 329.127045 8.535 373.117004 13.957 415.164307 14.7 433.174744 38.327 END IONS BEGIN IONS TITLE=CCMSLIB00010129829 PEPMASS=504.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=glucagon receptor antagonists-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1 INCHI=InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 INCHIAUX=IBDYYOQKQCCSDP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129829 SCANS=105 159.080429 40.59 173.520996 36.93 433.174835 100.0 504.210938 58.09 END IONS BEGIN IONS TITLE=CCMSLIB00010129830 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129830 SCANS=106 41.026062 0.073 41.038631 1.502 42.033821 0.241 46.994915 0.497 50.015099 0.206 51.022896 1.487 52.018143 1.024 52.030682 2.183 53.002209 0.369 53.03854 1.239 54.010056 0.064 55.017841 0.044 55.934235 0.125 56.049461 0.288 56.964668 0.39 60.04427 0.149 61.010548 0.306 62.018375 0.149 62.989712 0.138 63.997585 1.985 65.038429 0.612 65.993492 0.093 66.046356 0.077 67.041573 0.555 67.054062 0.155 68.049385 3.741 69.486351 0.154 76.99807 0.357 77.995956 0.112 78.033638 20.219 78.038567 0.431 78.041809 0.335 78.04409 0.189 78.491554 0.406 79.021034 4.342 79.041481 19.25 79.046486 0.412 79.04982 0.322 79.052109 0.189 79.489464 0.109 80.049332 2.768 82.028671 0.05 86.003387 1.289 86.504791 0.157 87.001289 0.496 87.496872 0.159 92.049294 0.192 93.057182 0.449 94.028687 0.232 94.065041 0.33 95.008682 0.427 95.036461 0.705 95.049042 0.06 96.006645 0.14 96.040436 0.116 96.044296 31.888 96.047432 0.476 96.050735 0.353 96.055389 0.33 96.058418 0.261 99.48806 0.164 100.485931 0.162 106.028595 0.261 106.999596 0.154 107.997917 0.183 108.044296 3.523 108.493362 0.614 108.994469 0.185 109.052124 0.269 109.49131 0.503 110.059914 0.504 111.031319 0.585 116.005203 0.511 116.506317 0.295 117.003059 0.586 117.498726 0.189 118.000313 0.096 118.496658 0.172 124.03923 2.604 138.029938 0.552 138.034775 0.365 138.042633 0.095 138.054855 100.0 138.064209 2.025 138.074463 0.589 138.080002 0.891 138.086884 0.323 138.093948 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010129831 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129831 SCANS=107 41.038563 0.153 42.033787 0.241 46.994915 0.497 50.015041 0.206 51.022816 1.487 52.018078 1.024 52.030643 2.183 53.038467 1.239 55.934235 0.125 56.049393 0.096 56.964668 0.39 60.04427 0.149 61.010548 0.306 62.018375 0.149 62.989712 0.138 63.997585 1.985 65.038399 0.612 65.993492 0.093 67.041489 0.555 67.054062 0.155 68.049263 2.347 69.486351 0.154 76.99807 0.357 77.995956 0.112 78.033623 20.219 78.038567 0.431 78.041809 0.335 78.04409 0.189 78.491554 0.406 79.021034 4.342 79.041466 19.25 79.046486 0.412 79.04982 0.322 79.052109 0.189 79.489464 0.109 80.049278 2.768 86.003387 1.289 86.504791 0.157 87.001289 0.496 87.496872 0.159 92.049217 0.192 93.057121 0.353 94.064911 0.193 95.008682 0.427 95.036377 0.705 96.006645 0.14 96.044197 26.650999 96.050705 0.353 96.055389 0.33 96.058418 0.261 99.48806 0.164 100.485931 0.162 106.028595 0.261 106.999596 0.154 107.997917 0.183 108.044258 2.359 108.493362 0.614 108.994469 0.185 109.052124 0.269 109.49131 0.503 110.05983 0.328 111.031303 0.585 116.005203 0.511 116.506317 0.295 117.003059 0.586 117.498726 0.189 118.000313 0.096 118.496658 0.172 124.039215 1.85 138.029938 0.552 138.034775 0.365 138.042633 0.095 138.054855 100.0 138.064209 2.025 138.074463 0.589 138.080002 0.891 138.086884 0.323 138.093948 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010129832 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129832 SCANS=108 41.038563 0.573 42.033798 0.904 46.994919 1.863 50.015041 0.773 51.02282 5.58 52.018078 3.841 52.030643 8.191 53.038471 4.649 55.934235 0.469 56.049393 0.359 56.964661 1.465 60.044304 0.537 61.010536 1.131 62.018311 0.56 62.989712 0.519 63.997581 7.447 65.038399 2.296 65.993492 0.349 67.041489 2.082 67.054047 0.581 68.049263 8.805 69.486351 0.578 76.998093 0.735 78.033615 75.866997 78.038567 1.618 78.041809 1.257 78.04409 0.709 78.491547 1.524 79.021049 3.336 79.041443 72.232002 79.046486 1.545 79.04982 1.209 79.052109 0.71 79.489464 0.408 80.049271 10.386 86.00338 2.313 87.001266 1.045 87.496872 0.598 92.049248 0.719 93.057129 1.323 94.064926 0.59 95.008614 0.939 95.036415 2.647 96.044189 100.0 96.050705 1.326 96.055389 1.239 96.058418 0.978 106.028603 0.978 108.044243 8.852 109.052109 1.008 110.059822 1.231 111.031303 2.194 124.039207 6.942 138.042633 0.358 138.054916 14.534 END IONS BEGIN IONS TITLE=CCMSLIB00010129833 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129833 SCANS=109 63.997692 0.112 67.054054 0.135 68.049263 0.105 78.033699 0.375 79.021034 4.342 79.04213 0.374 86.003334 0.16 94.064957 0.193 96.044212 2.248 99.48806 0.164 100.485931 0.162 106.999596 0.154 107.997917 0.183 108.044281 0.997 108.493362 0.614 108.994469 0.185 109.49131 0.503 110.059799 0.145 116.005203 0.511 116.506317 0.295 117.003059 0.586 117.498726 0.189 118.000313 0.096 118.496658 0.172 124.039268 1.008 138.029938 0.552 138.034775 0.365 138.054855 100.0 138.064209 2.025 138.074463 0.589 138.080002 0.891 138.086884 0.323 138.093948 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010129834 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129834 SCANS=110 42.03376 1.109 46.9949 1.374 51.022766 1.182 53.038464 1.978 56.96468 2.343 60.044239 1.5 61.010555 3.09 62.018486 0.848 63.997581 13.329 65.038422 1.211 67.054085 1.429 68.049255 3.62 76.998055 3.6 77.995956 1.126 78.033638 12.08 78.491562 2.014 79.021034 20.818001 79.041489 19.454 80.049301 5.028 86.003395 12.999 86.504791 1.579 87.001305 5.003 92.049141 0.973 93.057098 1.136 94.064796 0.939 95.00872 4.31 95.036194 1.406 96.006645 1.417 96.044205 100.0 96.05072 0.917 106.028572 0.96 108.044266 12.994 109.052155 1.636 110.059868 2.148 111.031311 2.699 124.039169 8.215 138.054901 61.146 138.064117 1.222 END IONS BEGIN IONS TITLE=CCMSLIB00010129835 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129835 SCANS=111 41.038551 0.573 42.033798 0.853 50.015026 0.773 51.022804 5.58 52.018059 3.841 52.030628 8.191 53.038448 4.649 56.964622 1.043 63.997475 0.531 65.038391 2.296 67.041458 1.603 67.054047 0.581 68.04924 8.664 69.48629 0.578 76.998055 0.515 78.0336 75.866997 78.038544 1.618 78.041809 1.257 78.044014 0.709 78.491524 0.614 79.04142 72.232002 79.046448 1.545 79.049835 1.209 79.051979 0.71 80.049248 10.386 86.003349 1.612 87.001244 0.506 92.049232 0.719 93.057121 1.323 94.065002 0.59 95.036407 2.647 96.044151 100.0 96.050644 1.326 96.055405 1.239 96.058434 0.978 106.028496 0.978 108.04422 8.852 109.052124 1.008 110.05983 1.231 111.031219 1.139 124.039162 6.942 138.042633 0.358 138.054871 14.534 END IONS BEGIN IONS TITLE=CCMSLIB00010129836 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=METHYL NICOTINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cnccc1 INCHI=InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 INCHIAUX=YNBADRVTZLEFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129836 SCANS=112 67.054054 0.135 68.049263 0.105 78.033699 0.375 79.04216 0.374 94.064957 0.193 96.044205 2.248 108.044235 0.997 108.49334 0.169 108.994347 0.094 109.491226 0.252 110.059799 0.145 116.005219 0.221 117.002953 0.266 117.498726 0.189 118.000313 0.096 118.496666 0.172 124.039223 1.008 138.029938 0.552 138.034775 0.365 138.05484 100.0 138.064209 2.025 138.074356 0.589 138.080048 0.891 138.086884 0.323 138.093948 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010129837 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129837 SCANS=113 42.03389 0.062 43.027092 0.065 43.029179 1.332 50.015141 0.153 51.022961 5.178 53.038605 0.574 53.997425 0.068 55.029156 0.205 59.270676 0.072 59.273392 0.074 62.015076 0.241 63.0229 2.214 63.526199 0.175 63.530499 0.231 64.018127 0.113 65.013397 0.276 65.038544 0.11 66.046371 0.1 67.029076 0.271 67.054222 0.039 76.030724 0.075 77.038567 2.548 79.054192 0.188 80.024399 0.144 82.040001 0.531 87.02282 0.115 88.01812 0.294 88.030685 0.17 89.038521 4.416 90.033768 0.099 90.046379 0.227 92.024338 1.998 95.04911 6.835 95.052139 0.084 103.041618 0.632 104.049461 20.652 104.052773 0.174 104.065697 0.161 105.044708 1.034 107.035278 0.416 109.051003 0.063 114.033783 1.663 115.041611 0.459 116.049461 3.598 116.051468 0.039 117.057419 0.106 129.044739 0.18 131.060455 0.479 132.044312 0.093 133.052155 0.046 134.046219 0.597 134.060028 0.297 141.044693 5.982 141.04715 0.108 142.052582 1.089 143.033981 0.063 143.060425 7.247 149.712509 0.081 149.715958 0.188 149.718323 0.117 149.722672 0.038 153.045013 0.123 156.055817 0.059 158.071442 0.309 159.055328 0.232 161.071091 0.507 166.040588 0.085 167.047852 0.08 168.055756 9.983 169.039734 0.049 169.051056 0.068 169.063477 0.14 170.071411 0.191 171.055618 0.078 173.523514 0.087 173.525848 0.118 183.066864 1.818 183.086044 0.059 185.082413 1.702 186.066513 0.495 189.926483 0.093 193.051056 0.726 195.025024 0.074 195.055862 0.072 195.066666 12.49 195.076889 0.039 196.05069 0.034 210.07782 5.324 211.084915 0.065 212.093445 3.44 213.077499 1.098 220.06221 1.504 227.079208 0.064 227.104355 1.16 235.072769 0.08 237.032562 0.187 237.043655 0.146 237.074188 0.11 237.088577 29.413 237.10257 0.091 237.106369 0.043 237.132477 0.145 237.145325 0.215 238.072662 0.283 252.099045 0.133 254.052765 0.654 254.06514 0.569 254.115021 100.0 254.163361 0.458 254.178192 0.715 254.19577 0.263 254.213226 0.143 255.09935 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010129838 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129838 SCANS=114 43.027092 0.065 43.029179 1.332 55.029156 0.205 59.270275 0.072 59.273392 0.074 63.526199 0.175 63.530499 0.231 67.029076 0.271 77.038925 0.132 80.024399 0.144 82.040001 0.531 89.03878 0.076 92.024345 1.998 95.049225 0.261 103.041763 0.08 104.049507 20.652 104.065697 0.161 105.045105 0.065 107.035278 0.416 109.051003 0.063 116.049561 2.548 117.057991 0.081 129.044754 0.18 131.060501 0.479 134.046219 0.597 134.060043 0.297 141.044846 1.933 142.052765 0.676 143.033981 0.063 143.060471 7.247 153.045212 0.123 156.055817 0.059 158.071442 0.309 159.055328 0.09 161.071091 0.507 166.040588 0.085 168.055817 9.983 169.063354 0.093 170.071396 0.191 171.055618 0.078 173.523605 0.076 173.526138 0.118 183.066864 1.818 183.086044 0.059 185.082413 1.702 186.066544 0.495 189.926483 0.093 193.051056 0.726 195.025024 0.074 195.066742 12.49 210.07782 5.324 211.084915 0.065 212.093445 3.44 213.07753 1.098 220.06221 1.504 227.079208 0.064 227.104355 1.16 235.072769 0.08 237.032562 0.187 237.043655 0.146 237.088654 29.413 237.132477 0.145 237.145325 0.215 238.072815 0.283 252.099045 0.133 254.052765 0.654 254.06514 0.569 254.115021 100.0 254.163361 0.458 254.178192 0.715 254.19577 0.263 254.213226 0.143 255.09935 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010129839 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129839 SCANS=115 43.027092 0.221 43.029179 4.528 55.029156 0.698 59.270275 0.246 59.273392 0.25 67.029076 0.92 77.038925 0.448 80.024399 0.491 82.040001 1.804 89.03878 0.259 92.024345 6.792 95.049225 0.887 103.041763 0.272 104.049507 70.216003 104.065697 0.549 105.045105 0.22 107.035278 1.414 109.051003 0.213 116.049561 8.664 117.057991 0.275 129.044754 0.614 131.060501 1.627 134.046219 2.028 134.060043 1.008 141.044846 6.572 142.052765 2.298 143.033981 0.215 143.060471 24.641001 153.045212 0.417 156.055817 0.202 158.071442 1.05 159.055328 0.307 161.071091 1.725 166.040588 0.288 168.055817 33.939999 169.063354 0.315 170.071396 0.649 171.055618 0.265 173.52388 0.257 173.526138 0.401 183.066864 6.182 183.086044 0.2 185.082413 5.787 186.066544 1.682 193.051056 2.469 195.025024 0.252 195.066742 42.466 210.07782 18.101999 211.084915 0.221 212.093445 11.695 213.07753 3.732 220.06221 5.115 227.079208 0.218 227.104355 3.944 235.072769 0.272 237.032562 0.635 237.043655 0.497 237.088654 100.0 237.132477 0.494 237.145325 0.73 238.072815 0.961 252.099426 0.452 254.115204 23.886 255.09935 0.887 END IONS BEGIN IONS TITLE=CCMSLIB00010129840 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129840 SCANS=116 63.526199 0.175 63.530499 0.231 173.523315 0.07 189.926483 0.093 237.088745 0.591 252.098526 0.097 254.052765 0.654 254.06514 0.569 254.115005 100.0 254.163361 0.458 254.178192 0.715 254.19577 0.263 254.213226 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010129841 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129841 SCANS=117 43.029179 4.528 55.029156 0.698 59.270275 0.246 67.029083 0.92 77.038979 0.404 80.024406 0.422 82.039986 1.804 89.038773 0.259 92.02433 6.792 95.049194 0.887 103.041733 0.272 104.0495 70.216003 104.065636 0.549 107.035278 1.388 116.049538 8.664 129.044815 0.575 131.060532 1.627 134.046249 1.998 134.059998 1.008 141.04483 6.572 142.052765 2.298 143.060455 24.641001 153.045151 0.354 158.071472 1.05 161.071045 1.47 168.055771 33.939999 169.063171 0.315 170.071442 0.649 171.055603 0.265 183.066788 6.026 185.082336 5.763 186.066528 1.682 193.051071 2.469 195.024963 0.252 195.066696 42.466 210.077774 18.101999 212.093399 11.695 213.077484 3.732 220.062119 5.115 227.10437 3.944 237.032974 0.591 237.088593 100.0 237.132538 0.494 237.145355 0.73 238.072739 0.961 252.099091 0.452 254.115143 23.886 255.099045 0.887 END IONS BEGIN IONS TITLE=CCMSLIB00010129842 PEPMASS=254.115 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=MCE-DRUG NAME=triamterene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129842 SCANS=118 63.526199 0.175 63.530499 0.231 189.926483 0.093 237.088638 0.591 252.098526 0.097 254.052689 0.654 254.06514 0.569 254.115005 100.0 254.163361 0.458 254.178192 0.715 254.19577 0.263 254.213226 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010129843 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129843 SCANS=119 41.038666 2.697 42.010155 0.053 42.033897 1.308 43.054302 1.675 44.049561 0.083 51.022903 0.066 53.013462 0.112 53.038605 0.06 55.054264 3.006 56.049496 19.674 57.069908 0.23 65.038589 0.259 67.041672 0.054 67.054199 1.509 68.049477 0.284 69.057297 0.379 69.069839 0.112 70.065102 1.243 72.080711 0.072 78.996925 0.071 79.054161 0.102 80.049461 0.057 82.065094 0.614 83.072952 0.154 84.080727 30.649 84.083168 0.546 84.086143 0.128 84.089417 0.099 95.04908 0.137 96.080711 0.081 98.096375 6.795 98.099297 0.108 105.069824 0.21 106.065079 0.488 107.072906 0.488 117.057213 0.069 122.096382 0.056 123.080376 0.076 124.112038 0.192 126.112656 0.065 126.117729 0.108 126.122185 0.514 126.127617 100.0 126.129799 1.244 126.13224 0.842 126.13588 0.851 126.141098 0.085 126.144363 0.485 126.148956 0.388 126.155838 0.21 126.161942 0.108 132.080719 0.128 139.000458 0.056 149.714294 0.138 149.716751 0.162 150.091202 0.579 157.011032 0.063 166.995392 0.114 173.523697 0.13 173.52623 0.055 173.530716 0.12 194.990448 0.08 275.142517 0.099 275.177582 0.093 275.212097 15.744 END IONS BEGIN IONS TITLE=CCMSLIB00010129844 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129844 SCANS=120 41.038574 0.345 42.033775 0.209 43.054211 0.403 56.049355 2.369 67.054001 0.25 82.064934 0.198 84.080582 14.375 84.086143 0.227 84.089417 0.176 98.096237 4.586 124.111809 0.171 126.127495 100.0 126.136314 1.509 126.144371 0.861 126.148956 0.688 126.155838 0.373 126.161942 0.192 150.091003 0.581 173.523193 0.231 173.530716 0.212 275.142517 0.176 275.177582 0.164 275.212097 27.91 END IONS BEGIN IONS TITLE=CCMSLIB00010129845 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129845 SCANS=121 41.038574 0.484 42.033775 0.294 43.054211 0.565 56.049355 3.32 67.054001 0.351 82.064934 0.278 84.080582 20.150999 84.086143 0.319 84.089417 0.246 98.096237 6.429 124.111809 0.24 126.127571 100.0 126.136009 1.579 126.144463 0.813 126.1493 0.695 126.161942 0.269 173.523758 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010129846 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129846 SCANS=122 84.080643 0.443 98.096199 0.197 126.127563 100.0 126.136131 1.509 126.144463 0.861 126.148994 0.688 126.155838 0.373 150.091141 0.581 173.522491 0.184 275.177582 0.164 275.212646 4.41 END IONS BEGIN IONS TITLE=CCMSLIB00010129847 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129847 SCANS=123 126.127296 100.0 126.1371 1.173 126.144211 1.307 126.148651 0.966 150.090729 0.451 173.530716 0.323 275.142517 0.267 275.212006 42.411999 END IONS BEGIN IONS TITLE=CCMSLIB00010129848 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129848 SCANS=124 41.038574 0.484 42.033775 0.294 43.054211 0.565 56.049355 3.32 67.054001 0.351 82.064934 0.278 84.080582 20.150999 84.086143 0.319 84.089417 0.246 98.096245 6.429 124.111809 0.24 126.127571 100.0 126.136002 1.579 126.144463 0.813 126.1493 0.695 126.161942 0.269 END IONS BEGIN IONS TITLE=CCMSLIB00010129849 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129849 SCANS=125 84.080643 0.443 98.096199 0.197 126.127571 100.0 126.136108 1.509 126.144463 0.861 126.148994 0.688 126.155838 0.373 150.091141 0.581 275.177582 0.164 275.212616 4.41 END IONS BEGIN IONS TITLE=CCMSLIB00010129850 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129850 SCANS=126 126.127274 100.0 126.137115 1.173 126.144211 1.307 126.148651 0.966 150.090729 0.451 275.142517 0.267 275.211975 42.411999 END IONS BEGIN IONS TITLE=CCMSLIB00010129851 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129851 SCANS=127 41.002289 0.035 41.038654 0.633 42.010094 0.074 42.033909 2.55 43.041698 0.065 43.05431 0.418 44.013149 0.1 44.046856 0.036 44.049545 48.457001 44.051674 0.101 44.053951 0.037 44.52174 0.05 45.033577 0.114 51.022964 0.17 52.018192 0.053 53.013477 0.226 53.038593 11.471 54.033844 0.291 55.041691 0.059 56.049519 0.822 57.057327 0.07 61.010715 0.131 63.022911 0.36 64.018173 0.044 65.038544 0.463 66.046333 0.047 67.041679 0.043 67.054192 0.139 68.013062 1.461 68.049484 0.037 69.033501 0.212 70.06514 0.856 72.076408 0.044 72.080765 24.334 72.083725 0.236 72.090302 0.124 77.038544 0.27 79.021271 0.102 79.041679 0.062 79.054153 0.311 80.043518 0.074 80.049416 46.641998 80.051498 1.012 80.053886 0.114 80.056892 0.035 81.033455 0.139 81.057251 0.241 81.069801 0.074 82.041336 0.036 85.088608 0.065 89.038528 0.133 90.046387 0.12 91.054176 0.133 92.049461 0.22 93.057243 0.328 94.065071 0.664 95.049095 0.622 98.096458 0.119 100.092049 0.125 100.096794 0.538 100.099884 0.426 100.104141 0.162 100.107002 0.123 100.112038 100.0 100.115112 1.174 100.118828 0.644 100.12413 0.581 100.127464 0.612 100.131615 0.234 100.136208 0.11 100.140671 0.084 103.054207 0.175 105.044655 0.097 105.069855 0.622 106.065125 0.795 107.036514 0.05 107.072914 0.126 108.04435 6.525 108.047897 0.072 109.052185 1.95 109.06488 0.035 110.06002 0.195 115.054184 0.482 117.05722 0.615 119.01297 0.035 120.04435 0.055 120.080872 0.095 122.060028 2.154 122.096397 0.21 130.065109 0.255 131.072922 0.101 132.08075 0.229 133.064835 0.145 134.060074 2.058 134.096527 0.077 135.067871 0.516 136.014893 0.218 136.029572 0.066 136.033142 0.209 136.039307 48.071999 136.041748 0.609 136.044617 0.445 136.047226 0.159 136.051163 0.056 136.06427 0.276 136.075928 0.287 138.054962 0.117 148.075745 0.415 149.083511 0.07 149.711914 0.04 149.715378 0.141 149.719223 0.049 150.084198 0.077 150.09137 13.354 150.098389 0.102 150.100464 0.037 156.974701 0.102 160.075775 2.297 161.05957 0.04 162.055099 0.038 173.523865 0.095 173.526627 0.078 174.985229 0.206 178.050186 0.203 178.077209 0.128 178.086472 27.693001 178.095581 0.149 178.09819 0.059 178.116058 0.104 178.123367 0.194 180.065689 0.863 216.978577 0.118 222.112808 2.171 234.989212 0.29 294.992279 0.079 295.202484 4.071 END IONS BEGIN IONS TITLE=CCMSLIB00010129852 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129852 SCANS=128 41.038696 0.146 42.033981 0.193 43.054382 0.127 44.049587 8.079 45.033596 0.148 61.010715 0.169 70.06514 0.253 72.080765 14.896 72.084427 0.276 72.090302 0.161 79.021271 0.131 80.043983 0.095 80.049492 3.919 94.065041 0.115 100.092049 0.162 100.096695 0.695 100.099792 0.55 100.103394 0.205 100.11203 100.0 100.119057 0.832 100.124016 0.75 100.127464 0.791 100.131836 0.302 100.136208 0.143 100.140671 0.109 105.070053 0.203 106.065201 0.855 108.044464 2.119 109.052246 1.043 110.060066 0.144 117.057007 0.103 120.080956 0.102 122.060127 2.293 122.096466 0.242 132.08075 0.296 133.065002 0.165 134.060104 0.69 135.0681 0.096 136.014893 0.282 136.039429 48.289001 136.06427 0.357 136.076889 0.195 138.055054 0.134 148.075821 0.157 150.091461 3.007 156.974701 0.132 160.075912 0.954 173.524033 0.121 173.526901 0.1 174.985229 0.267 178.050186 0.263 178.086517 35.792999 178.116058 0.134 178.123367 0.251 180.065903 0.951 216.978577 0.153 222.113159 0.835 234.989212 0.374 294.992279 0.103 295.202484 5.262 END IONS BEGIN IONS TITLE=CCMSLIB00010129853 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129853 SCANS=129 41.038696 0.303 42.033981 0.4 43.054382 0.262 44.049583 16.73 45.033596 0.306 61.010715 0.351 70.06514 0.525 72.080772 30.848 72.084427 0.571 72.090302 0.333 79.021271 0.272 80.043983 0.197 80.049492 8.116 94.065041 0.238 100.096703 0.522 100.112099 87.203003 100.124336 0.51 100.127663 0.738 100.131882 0.291 105.070053 0.42 106.065201 1.77 108.044464 4.388 109.052246 2.16 110.060066 0.298 117.057007 0.213 120.080956 0.211 122.060127 4.748 122.096466 0.501 132.08075 0.612 133.065002 0.341 134.060104 1.428 135.0681 0.2 136.014893 0.583 136.039429 100.0 136.06427 0.74 136.076889 0.404 138.055054 0.278 148.075821 0.324 150.091461 6.227 156.974701 0.274 160.075928 1.975 173.525085 0.216 174.985229 0.552 178.086578 3.122 180.065903 1.969 222.113617 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010129854 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129854 SCANS=130 44.049831 0.159 72.080872 0.355 100.092049 0.162 100.096695 0.695 100.099792 0.55 100.112122 100.0 100.118927 0.101 100.124481 0.589 100.127655 0.791 100.131981 0.302 100.136208 0.143 100.140671 0.109 136.039993 0.353 150.09166 0.368 173.526901 0.1 178.050262 0.263 178.086578 35.792999 178.116058 0.134 178.123383 0.251 216.978577 0.153 222.113174 0.835 234.989151 0.306 294.992279 0.103 295.202423 5.262 END IONS BEGIN IONS TITLE=CCMSLIB00010129855 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129855 SCANS=131 44.049454 0.291 72.080482 0.767 100.103394 0.369 100.111801 100.0 100.119072 1.498 100.12355 1.35 100.127052 0.95 100.131599 0.365 136.039291 0.903 150.091309 1.056 160.075745 0.199 173.523132 0.218 178.050079 0.288 178.086411 44.101002 178.123352 0.355 222.113037 1.108 234.989258 0.674 295.202972 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010129856 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129856 SCANS=132 41.038696 0.303 42.033981 0.4 43.054382 0.262 44.049599 16.73 44.051403 0.264 45.033596 0.306 61.010746 0.351 70.06514 0.525 72.080788 30.848 72.084427 0.571 72.090302 0.333 79.021378 0.242 80.043983 0.197 80.049507 8.116 94.065041 0.238 100.096703 0.522 100.112114 87.203003 100.124336 0.51 100.127663 0.738 100.131882 0.291 105.070053 0.42 106.065201 1.77 108.044479 4.388 109.052269 2.16 110.060066 0.298 117.057007 0.213 120.080956 0.211 122.06015 4.748 122.096466 0.501 132.08075 0.612 133.065002 0.341 134.060104 1.428 135.0681 0.2 136.014893 0.583 136.039444 100.0 136.06427 0.74 136.076889 0.404 138.055054 0.278 148.075821 0.324 150.091476 6.227 156.97522 0.274 160.075928 1.975 173.525085 0.216 174.985519 0.507 178.086578 3.122 180.065903 1.969 222.113617 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010129857 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129857 SCANS=133 44.049831 0.159 72.080872 0.355 100.092049 0.162 100.096695 0.695 100.099792 0.55 100.112144 100.0 100.124481 0.589 100.127655 0.791 100.131981 0.302 100.136208 0.143 100.140671 0.109 136.039993 0.353 150.09166 0.368 178.050262 0.263 178.086594 35.792999 178.116058 0.134 178.123383 0.251 216.978973 0.104 222.113174 0.835 234.989258 0.306 294.992279 0.103 295.202393 5.262 END IONS BEGIN IONS TITLE=CCMSLIB00010129858 PEPMASS=295.202 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=MCE-DRUG NAME=Propoxycaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129858 SCANS=134 44.049454 0.291 72.080482 0.767 100.103394 0.369 100.111809 100.0 100.119072 1.498 100.12355 1.35 100.127052 0.95 100.131599 0.365 136.039291 0.903 150.091309 1.056 160.075745 0.199 173.52388 0.218 178.050079 0.288 178.086411 44.101002 178.123352 0.355 222.113037 1.108 234.989609 0.307 295.202972 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010129859 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129859 SCANS=135 41.038597 0.37 42.033825 0.939 44.049427 2.643 45.057312 0.194 45.811893 0.734 45.814495 1.09 50.015152 0.293 51.022957 2.219 53.00209 0.269 54.010059 0.14 56.049362 0.552 57.057194 0.796 57.069744 15.67 57.072948 0.404 58.064972 8.688 62.015068 0.243 63.022911 2.595 65.038536 24.707001 65.040573 0.302 70.064934 2.899 71.07267 0.265 72.044304 0.131 72.080528 49.602001 72.08522 0.721 72.0877 0.793 72.089874 0.527 84.080704 0.555 85.08857 0.116 86.059875 0.834 87.067642 0.526 88.075623 0.487 90.091377 0.198 91.054062 100.0 91.056793 0.803 91.060081 1.308 91.064339 1.296 91.067253 0.927 93.069649 0.265 99.067627 0.21 100.075539 0.401 105.069763 0.392 107.049088 0.196 107.08532 0.349 114.091232 0.333 116.10688 1.82 117.069855 0.119 118.077637 0.944 119.085556 0.273 121.064728 0.894 134.096497 0.353 135.080429 0.798 135.116974 0.231 149.096115 0.508 149.692749 0.108 149.696243 0.114 149.700851 0.184 149.703766 0.227 149.70784 0.283 149.710876 0.495 149.714142 0.512 149.716675 0.568 149.719666 0.452 149.722809 0.314 149.727005 0.293 149.731155 0.159 149.734665 0.11 149.74202 0.111 149.745712 0.099 152.057587 0.136 159.116882 0.271 161.096313 0.245 169.064835 0.137 170.068161 0.256 173.519928 0.372 173.522614 0.351 173.525253 0.365 173.533356 0.193 177.127457 0.263 178.06076 0.259 178.065125 0.235 179.060364 0.166 179.064316 0.114 179.068588 0.453 180.063843 0.238 180.071823 0.164 181.067062 0.109 189.052795 0.134 190.065063 0.095 204.138443 0.439 205.076141 0.453 206.079605 1.079 207.063583 0.193 207.082855 0.574 208.133484 0.717 215.060684 0.143 216.06395 0.355 217.0672 0.31 232.082703 0.213 233.07103 0.123 233.085831 0.16 233.090057 0.243 233.190613 0.508 234.074707 0.35 234.093887 0.24 235.077759 0.276 235.086823 0.112 242.067062 0.269 243.070435 0.25 243.074951 0.138 244.078491 0.116 260.077362 0.097 260.082062 0.16 261.085388 0.745 262.088562 0.679 288.08847 0.342 289.091583 1.588 290.094757 1.584 290.104462 0.163 300.196075 0.7 320.258636 5.304 412.14859 0.648 412.320953 49.771 412.44812 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010129860 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129860 SCANS=136 41.038536 0.265 42.033806 0.939 44.049397 2.643 45.057312 0.194 45.811893 0.734 45.814495 1.09 53.00209 0.269 56.049362 0.552 57.057171 0.796 57.069717 15.67 57.072948 0.404 58.06496 8.688 65.038429 2.947 70.064896 2.899 71.07267 0.265 72.080498 49.602001 72.08522 0.721 72.0877 0.793 72.089874 0.527 84.080681 0.555 86.059853 0.834 87.067596 0.526 88.075623 0.487 90.091377 0.198 91.053993 100.0 91.060081 1.308 91.064339 1.296 91.067253 0.927 93.06958 0.265 99.067627 0.21 100.075516 0.401 105.069756 0.392 107.049072 0.196 107.085251 0.349 114.091217 0.333 116.106766 0.975 118.07766 0.944 119.085648 0.273 121.06472 0.894 134.096497 0.353 135.080429 0.798 135.116974 0.231 149.096207 0.508 159.116882 0.271 161.096436 0.245 173.519531 0.372 173.526627 0.324 173.533356 0.193 177.127472 0.263 204.138458 0.439 205.075851 0.267 206.080124 0.731 207.082672 0.303 208.13356 0.717 233.089035 0.243 233.190842 0.508 234.075241 0.306 261.085541 0.524 262.088806 0.536 288.088684 0.324 289.09082 1.33 290.09433 1.584 300.196075 0.589 320.258789 5.304 412.14859 0.648 412.320953 49.771 412.44812 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010129861 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129861 SCANS=137 41.038536 0.265 42.033806 0.939 44.049416 2.643 45.057312 0.194 53.00209 0.269 56.049362 0.552 57.057171 0.796 57.069759 15.67 57.072948 0.404 58.064987 8.688 65.038437 2.947 70.064926 2.899 71.07267 0.265 72.080574 49.602001 72.085312 0.721 72.087814 0.793 72.089874 0.527 84.080681 0.555 86.059853 0.834 87.067596 0.526 88.075623 0.487 90.091377 0.198 91.054031 100.0 91.060036 1.308 91.0644 1.296 91.067253 0.927 93.06958 0.265 99.067627 0.21 100.075516 0.401 105.069756 0.392 107.049072 0.196 107.085251 0.349 114.091217 0.333 116.106842 0.975 118.07766 0.944 119.085648 0.273 121.06472 0.894 134.096497 0.353 135.080429 0.798 135.116974 0.231 149.096207 0.508 159.116882 0.271 161.096436 0.245 173.519531 0.372 173.533356 0.193 177.127472 0.263 204.138458 0.439 205.075851 0.267 206.080124 0.731 207.082672 0.303 208.133804 0.717 233.089035 0.243 233.190948 0.508 234.075241 0.306 261.085815 0.524 262.089447 0.536 289.091431 0.231 320.259521 2.649 END IONS BEGIN IONS TITLE=CCMSLIB00010129862 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129862 SCANS=138 45.811886 1.474 45.814503 2.19 72.080368 3.053 288.089325 0.441 289.090637 2.335 290.094391 2.76 320.257874 0.717 412.148193 1.302 412.320923 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129863 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129863 SCANS=139 45.811905 1.537 45.814484 2.117 57.069637 0.916 72.08036 11.749 91.053802 1.344 173.525711 0.751 288.088226 0.854 289.09082 3.5 290.094269 4.17 300.195831 0.825 320.258179 2.271 412.149628 0.658 412.321014 100.0 412.44812 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010129864 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129864 SCANS=140 44.04929 2.004 57.06958 18.443001 58.064823 7.338 65.038261 0.973 70.064697 1.855 72.080376 100.0 72.085106 2.568 72.087547 2.464 91.053787 81.406998 91.060249 1.525 91.064133 1.751 116.106613 2.177 173.527435 1.367 208.133087 1.588 233.190613 1.085 261.085022 1.079 262.087708 1.342 289.090942 1.605 290.09436 1.595 300.196198 2.489 320.258606 22.399 412.32132 3.155 END IONS BEGIN IONS TITLE=CCMSLIB00010129865 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129865 SCANS=141 41.038536 0.265 42.033813 0.939 44.049427 2.643 45.057312 0.194 53.00209 0.269 56.049362 0.552 57.05719 0.796 57.069763 15.67 57.072948 0.404 58.064995 8.688 65.038452 2.947 70.064934 2.899 71.07267 0.265 72.080582 49.602001 72.085312 0.721 72.087814 0.793 72.089874 0.527 84.080681 0.555 86.059868 0.834 87.067596 0.526 88.075623 0.487 90.091377 0.198 91.054047 100.0 91.060036 1.308 91.0644 1.296 91.067177 0.927 93.06958 0.265 99.067627 0.21 100.075516 0.401 105.069756 0.392 107.049072 0.196 107.085251 0.349 114.091217 0.333 116.106865 0.975 118.077637 0.944 119.085648 0.273 121.06472 0.894 134.096497 0.353 135.08049 0.798 135.116974 0.231 149.096207 0.508 159.116882 0.271 161.096436 0.245 173.533356 0.193 177.127472 0.263 204.138458 0.439 205.075851 0.267 206.079926 0.731 207.082672 0.303 208.133743 0.717 233.089035 0.243 233.190948 0.508 234.075241 0.306 261.085815 0.524 262.089447 0.536 289.091431 0.231 320.259521 2.649 END IONS BEGIN IONS TITLE=CCMSLIB00010129866 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzethonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 INCHIAUX=SIYLLGKDQZGJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129866 SCANS=142 45.811905 1.537 45.814507 2.117 57.069637 0.916 72.080353 11.749 91.05365 1.344 288.088226 0.854 289.090759 3.5 290.093903 4.17 300.195648 0.825 320.25824 2.271 412.149628 0.658 412.320984 100.0 412.44812 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010129867 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129867 SCANS=143 53.906998 0.206 56.049503 2.546 77.038635 0.224 79.054161 0.332 83.029114 0.591 89.038574 0.775 90.046394 4.44 91.054161 0.381 104.049553 0.201 106.065094 5.456 111.047821 1.498 116.049454 0.817 117.057274 27.875999 117.059479 0.392 117.062164 0.283 118.041298 2.566 121.052223 0.368 126.034904 0.271 127.042732 1.164 130.065094 0.318 132.044479 0.242 132.068192 0.359 133.052322 0.606 134.060059 0.351 144.044403 3.544 145.045456 0.541 145.048401 0.291 145.052155 100.0 145.054962 0.97 145.058533 0.833 146.059967 0.634 147.09169 1.339 149.047073 2.59 149.701767 0.256 149.709152 0.402 149.713425 0.246 149.715515 1.686 149.718201 0.518 149.722839 0.5 149.727737 0.209 149.729797 0.241 150.046341 0.65 161.047363 0.194 162.018539 0.232 162.054993 0.961 168.081085 0.25 170.060272 0.269 172.063217 0.19 173.521149 0.379 173.523956 0.917 173.526855 0.381 173.530624 0.622 173.533188 0.409 177.042191 1.499 195.091995 0.204 196.07579 0.655 200.058273 0.469 205.076385 0.302 207.068008 0.595 215.081787 4.421 217.10994 0.981 221.071152 0.393 222.078918 0.656 223.086792 1.962 224.070679 0.265 233.078445 0.34 233.092209 49.389999 233.105881 0.298 242.085297 0.206 243.092941 0.635 250.07399 0.242 251.081619 1.236 254.061462 0.337 269.072479 0.253 270.0802 13.002 271.087952 41.008999 271.10495 0.209 297.067688 1.819 342.137604 0.441 343.145721 0.738 485.161438 10.06 557.219604 8.379 END IONS BEGIN IONS TITLE=CCMSLIB00010129868 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129868 SCANS=144 56.049583 3.545 106.065117 13.376 145.052246 42.069 147.091751 9.331 149.046646 3.243 173.523926 6.389 173.530624 4.336 173.533188 2.848 177.042297 6.033 215.082336 7.622 217.10994 6.834 233.092361 100.0 270.080231 69.205002 271.088196 72.222 297.067688 12.675 342.137604 3.072 343.145721 5.139 485.162262 13.543 557.219604 58.373001 END IONS BEGIN IONS TITLE=CCMSLIB00010129870 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129870 SCANS=146 56.049583 4.66 106.065117 17.587 145.052246 55.313 147.091751 12.269 149.046646 4.264 173.522995 7.733 177.042297 7.932 215.082428 10.022 217.10994 8.985 233.092407 100.0 270.080261 90.991997 271.088165 94.959999 297.067444 16.665001 342.137604 4.04 485.159058 3.6 END IONS BEGIN IONS TITLE=CCMSLIB00010129871 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129871 SCANS=147 173.524796 12.695 173.530167 8.615 557.219666 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129872 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129872 SCANS=148 173.533188 2.848 215.082123 3.474 233.092316 100.0 270.079803 8.641 271.088257 20.483 297.068756 3.044 343.145721 5.139 485.162903 13.543 557.220459 5.015 END IONS BEGIN IONS TITLE=CCMSLIB00010129873 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129873 SCANS=149 56.049583 4.66 106.065186 17.587 145.052322 55.313 147.091721 11.235 177.042297 3.954 215.08223 10.022 217.10994 8.985 233.092407 100.0 270.080231 90.991997 271.088104 94.959999 297.067474 16.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010129875 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129875 SCANS=151 42.033878 0.294 43.029015 0.424 43.454769 0.466 44.013138 0.372 44.979225 0.446 50.015137 2.813 51.022949 2.859 52.018234 0.183 53.002205 0.204 59.029152 0.437 59.990009 0.711 63.02285 0.207 65.002182 0.316 65.038559 0.941 66.009979 0.495 66.033783 0.54 68.005646 0.307 69.013451 2.085 70.008751 0.236 71.029129 0.205 73.010368 2.312 74.015022 0.211 75.010307 6.52 75.022873 0.814 76.01812 27.214001 76.020653 0.27 77.016556 3.556 77.03849 0.239 86.03994 0.888 89.03846 0.243 91.054222 0.685 94.028671 0.304 95.049095 0.964 96.02433 26.330999 96.027832 0.195 96.036911 1.293 96.044395 0.158 98.015038 0.474 98.039932 6.552 99.022865 1.373 101.016457 0.362 103.054207 0.191 105.044716 0.167 111.043945 0.19 111.047852 0.19 114.030151 0.292 114.032295 0.177 114.034836 100.0 114.03746 1.439 114.039673 0.937 114.042961 1.244 114.049065 0.658 114.053368 0.57 115.054146 1.414 116.038994 0.166 117.069832 0.737 119.049019 0.233 120.036919 2.602 121.028389 0.211 121.039772 0.136 121.044807 0.484 122.015068 0.282 123.035233 0.252 124.019241 16.035 124.055649 0.607 125.038536 0.958 126.046341 1.284 127.054192 3.361 128.062057 0.263 129.044769 0.265 132.037033 0.162 133.0448 0.291 135.047852 0.16 142.029785 72.393997 142.036514 0.588 142.040649 0.562 142.05542 0.345 142.064957 0.14 143.049179 0.471 144.036926 0.258 145.0448 0.816 145.064743 7.017 146.052597 31.707001 146.055252 0.125 146.059525 0.211 147.060364 4.073 148.055542 2.831 149.023285 1.657 149.712234 0.347 149.714417 0.358 149.717041 0.647 149.719879 0.137 149.723373 0.185 153.044693 0.248 155.060303 3.566 162.07135 0.994 163.055389 1.502 164.086899 0.527 165.071014 0.414 170.060013 0.401 172.055756 9.869 173.051086 1.653 173.063644 0.253 173.521317 0.145 173.5242 0.424 173.52739 0.422 174.046478 0.303 174.071182 1.182 175.055313 0.276 175.066727 0.508 179.029495 0.16 190.066269 0.253 193.066269 0.172 200.050751 0.194 221.06369 0.181 222.071716 0.646 229.076492 0.159 234.058899 0.162 240.062485 0.163 242.077591 0.506 247.067657 0.947 248.07457 0.244 249.082367 2.69 252.062042 0.261 253.070251 0.678 254.065247 0.837 261.047821 0.559 267.069 0.328 267.073181 1.395 267.093109 0.776 268.081085 0.903 269.088898 20.625 271.067688 0.453 278.065399 0.2 282.06015 0.207 285.083862 0.807 287.099701 6.496 297.083923 3.486 301.061523 0.966 313.061157 0.708 315.094421 2.471 319.071289 1.309 331.071472 0.615 349.08197 1.245 391.103882 21.275999 END IONS BEGIN IONS TITLE=CCMSLIB00010129876 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129876 SCANS=152 43.029015 0.66 43.454769 0.725 44.979225 0.693 59.990009 1.106 73.010368 3.595 76.017982 1.205 77.016556 5.529 86.039856 0.569 96.0242 3.395 98.039795 6.439 101.016457 0.563 114.034721 100.0 114.043098 1.935 114.049065 1.023 114.053368 0.887 115.054276 0.423 124.019028 6.063 124.055511 0.488 142.029663 64.105003 142.040649 0.874 142.05542 0.537 145.064667 1.475 146.052597 2.641 147.060318 1.942 148.055466 4.402 149.023315 1.254 155.060211 0.725 162.07135 1.546 164.086899 0.819 170.060013 0.623 172.05571 9.288 173.522217 0.452 173.52739 0.657 174.071182 1.839 222.071976 0.441 242.077408 0.504 247.067902 1.473 249.082275 2.431 253.070999 0.545 254.065796 0.457 261.047821 0.869 267.069 0.51 267.073242 1.117 267.093109 1.207 268.081635 0.524 269.088928 32.071999 271.067688 0.705 285.083862 1.255 287.099701 10.101 297.084015 5.42 301.061523 1.503 313.061157 1.101 315.094421 3.843 319.071289 2.036 331.071472 0.956 349.08197 1.936 391.103882 33.084999 END IONS BEGIN IONS TITLE=CCMSLIB00010129877 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129877 SCANS=153 43.029015 0.66 44.979221 0.693 59.989983 1.106 73.010437 3.327 76.017982 1.205 77.016563 3.758 86.039856 0.569 96.024223 3.395 98.039833 6.439 101.016457 0.563 114.034767 100.0 114.042931 1.935 114.049309 1.023 114.053368 0.887 115.054276 0.423 124.019104 3.601 124.055511 0.488 142.02977 43.676998 142.04007 0.537 145.064667 1.475 146.052597 2.641 147.060425 1.942 148.055496 3.787 149.023392 1.239 155.060211 0.725 162.071503 1.439 164.087097 0.616 170.060013 0.623 172.055832 9.288 174.071396 1.534 222.071976 0.441 242.077408 0.504 247.068359 0.82 249.082489 2.431 253.070999 0.545 254.065796 0.457 261.047729 0.442 267.073242 1.117 268.082092 0.524 269.089233 12.084 285.084106 0.814 297.084839 1.334 301.061859 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010129878 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129878 SCANS=154 43.454769 2.191 77.016792 8.382 142.030029 11.844 149.023514 3.304 173.522217 1.366 173.528091 1.985 269.089111 11.521 287.099731 30.532 297.08371 5.836 315.094513 11.615 319.071167 6.153 331.071411 2.89 349.08197 5.852 391.103882 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129879 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129879 SCANS=155 44.979233 0.679 59.990059 0.846 73.0103 5.607 77.016426 8.626 96.024139 1.829 98.039726 5.112 114.034584 55.800999 114.043648 0.93 114.048576 0.78 124.018982 9.458 142.029572 100.0 142.041016 1.364 142.05542 0.838 147.060013 1.105 148.055435 6.867 149.023041 1.956 162.071213 2.412 164.086746 1.278 172.055466 7.765 173.52652 0.836 174.070999 2.868 247.067642 2.297 249.081848 1.785 261.047882 1.355 267.069 0.795 267.093109 1.882 268.081116 0.759 269.088806 50.028999 271.067688 1.099 285.08371 1.958 287.09964 7.93 297.083893 8.455 301.06134 2.344 313.061157 1.718 315.093994 1.277 319.071594 1.37 331.071533 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010129880 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129880 SCANS=156 43.029015 0.66 44.979221 0.693 59.989983 1.106 73.010429 3.327 76.017982 1.205 77.016563 3.758 86.039856 0.569 96.024223 3.395 98.039841 6.439 101.016457 0.563 114.034775 100.0 114.042931 1.935 114.049309 1.023 114.053368 0.887 115.054276 0.423 124.019142 3.601 124.055511 0.488 142.029785 43.676998 142.04007 0.537 145.064667 1.475 146.052597 2.641 147.060425 1.942 148.055527 3.787 149.023499 1.239 155.060211 0.725 162.071503 1.439 164.087097 0.616 170.060013 0.623 172.055847 9.288 174.071396 1.534 222.071976 0.441 242.077408 0.504 247.068359 0.82 249.082611 2.431 253.070999 0.545 254.065796 0.457 261.047729 0.442 267.073242 1.117 268.082092 0.524 269.089264 12.084 285.084106 0.814 297.084839 1.334 301.061859 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010129881 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129881 SCANS=157 43.454769 2.191 77.016823 8.382 142.03006 11.844 149.023666 3.304 173.528091 1.985 269.08905 11.521 287.099731 30.532 297.083923 5.836 315.094727 11.615 319.07132 6.153 331.072235 2.89 349.081665 5.852 391.103912 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129882 PEPMASS=391.103 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=MCE-DRUG NAME=LY2886721 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 INCHIAUX=NIDRNVHMMDAAIK-YPMLDQLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129882 SCANS=158 44.979233 0.679 59.990059 0.846 73.010284 5.607 77.016396 8.626 96.024139 1.829 98.039696 5.112 114.034546 55.800999 114.043648 0.93 114.048576 0.78 124.018959 9.458 142.029526 100.0 142.041016 1.364 142.05542 0.838 147.060013 1.105 148.055389 6.867 149.022964 1.956 162.071213 2.412 164.086746 1.278 172.055496 7.765 173.52652 0.836 174.070999 2.868 247.067642 2.297 249.081848 1.785 261.047882 1.355 267.069 0.795 267.093109 1.882 268.081116 0.759 269.088715 50.028999 271.067688 1.099 285.08371 1.958 287.09964 7.93 297.083801 8.455 301.06134 2.344 313.061157 1.718 315.093994 1.277 319.071594 1.37 331.071533 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010129883 PEPMASS=396.172 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=MCE-DRUG NAME=AZD2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 INCHI=InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27) INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129883 SCANS=159 44.018116 0.291 51.022938 0.376 67.054131 0.344 70.268349 0.211 77.038521 0.237 78.033775 0.141 83.029221 0.191 84.080757 1.055 89.038597 0.394 92.049431 0.317 95.049065 0.936 96.044243 0.228 102.033821 0.272 102.046394 0.587 103.041565 0.545 103.054131 0.455 104.049408 1.297 105.033562 0.15 105.044617 0.152 107.029152 0.524 108.036903 0.362 113.039658 0.803 116.049454 0.349 120.044373 1.571 121.032173 0.396 122.03997 1.777 123.023964 0.181 123.035263 0.699 129.044708 0.238 130.028717 5.124 130.039917 2.47 132.044434 0.137 135.047714 0.127 140.0495 0.152 145.064651 0.195 147.035156 0.385 149.70993 0.325 149.712952 0.66 149.715179 0.859 149.719055 0.514 149.72345 0.167 149.729095 0.242 150.035095 0.277 150.046463 0.57 151.054153 0.545 152.0495 0.281 152.062027 0.352 157.044769 1.295 158.0401 0.375 159.055115 0.215 163.054138 0.234 164.049377 0.212 165.069885 0.202 169.052155 0.174 169.064774 3.577 170.052689 1.485 170.060028 0.188 171.060486 0.886 172.055725 0.2 173.518906 0.379 173.521774 0.428 173.524231 0.481 173.526718 0.272 175.054504 0.242 176.062119 3.64 177.057358 1.03 177.069916 1.117 178.065155 5.08 179.060425 0.835 181.044891 1.111 182.052704 0.901 182.059952 0.216 183.060562 7.793 184.050751 0.128 184.055801 5.54 185.063583 0.217 187.055267 0.327 188.049484 0.435 190.065201 2.004 193.064758 0.699 194.052689 0.602 194.060043 0.183 195.047913 0.433 195.060562 4.604 196.055801 0.286 196.068298 6.765 197.063492 2.314 197.076202 1.154 198.071396 4.812 199.042847 0.151 199.066605 0.386 201.071381 0.16 203.060379 0.398 204.068268 0.715 205.064865 0.466 205.076111 13.502 206.040176 0.387 206.060181 1.24 206.083847 0.371 207.047852 0.443 207.060593 0.608 208.055832 17.086 209.051056 0.262 209.063736 2.868 210.058914 2.107 210.071548 3.406 211.055664 0.17 211.066711 0.914 211.079147 0.484 215.060547 0.995 216.068283 0.495 223.055908 1.017 223.066711 5.849 224.050659 0.131 224.0634 0.36 224.07457 7.489 225.058456 0.155 225.082474 6.175 226.066635 1.617 227.061752 1.186 232.063095 0.211 233.050934 0.535 233.071075 12.714 234.058823 2.417 234.078918 1.887 235.066727 2.462 236.051254 0.558 236.074371 0.548 237.059052 0.627 239.061768 6.011 251.0616 2.168 252.069412 9.205 253.045822 0.36 253.077301 24.402 261.065979 23.184999 281.000824 0.573 281.043671 0.163 281.048584 0.138 281.053894 0.529 281.057709 0.376 281.072296 100.0 281.086914 0.49 281.090271 0.663 281.095398 0.255 310.097687 0.321 364.145233 9.664 396.171448 10.429 END IONS BEGIN IONS TITLE=CCMSLIB00010129884 PEPMASS=396.172 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=MCE-DRUG NAME=AZD2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 INCHI=InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27) INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129884 SCANS=160 44.018116 0.291 84.080757 1.055 130.028793 1.925 173.518906 0.379 173.521439 0.428 173.524399 0.462 176.062225 0.3 177.069901 0.326 183.060852 1.685 184.055878 2.4 190.065613 0.445 195.060745 2.517 196.068527 1.031 197.076218 0.669 198.071548 1.375 205.076233 2.705 206.060745 0.314 208.055984 4.445 209.064041 0.954 210.07164 2.816 223.056961 0.543 224.074524 1.172 225.08255 3.788 226.067001 0.928 227.061707 0.632 233.071335 9.917 234.079056 1.395 235.066727 1.185 236.051758 0.374 237.059845 0.458 239.061935 6.011 252.069534 4.158 253.045822 0.36 253.077454 24.402 261.066193 12.933 281.000824 0.573 281.072388 100.0 310.097687 0.321 364.145233 9.664 396.171448 10.429 END IONS BEGIN IONS TITLE=CCMSLIB00010129885 PEPMASS=396.172 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=MCE-DRUG NAME=AZD2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 INCHI=InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27) INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129885 SCANS=161 130.028793 5.299 173.518906 1.043 176.062225 0.825 177.069901 0.897 183.060852 4.638 184.055878 6.607 190.065613 1.225 195.060745 6.93 196.068527 2.839 197.076218 1.841 198.071548 3.785 205.076233 7.447 206.060745 0.864 208.055984 12.237 209.064041 2.627 210.07164 7.752 223.056961 1.494 224.074524 3.228 225.08255 10.428 226.067001 2.555 227.061707 1.739 233.071335 27.299 234.079056 3.84 235.066727 3.263 236.051758 1.031 237.059845 1.26 239.061935 16.546 252.069534 11.446 253.045822 0.991 253.077454 67.175003 261.066193 35.603001 281.072479 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129886 PEPMASS=396.172 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=MCE-DRUG NAME=AZD2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 INCHI=InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27) INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129886 SCANS=162 84.080742 1.055 173.524399 0.462 261.066406 0.355 281.000824 0.573 281.072357 100.0 364.145355 5.774 396.1716 1.484 END IONS BEGIN IONS TITLE=CCMSLIB00010129887 PEPMASS=396.172 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=MCE-DRUG NAME=AZD2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 INCHI=InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27) INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129887 SCANS=163 44.018116 0.886 84.08078 2.513 173.521439 1.304 281.072327 100.0 310.097687 0.98 364.145172 29.474001 396.171417 31.805 END IONS BEGIN IONS TITLE=CCMSLIB00010129888 PEPMASS=474.17 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=MCE-DRUG NAME=Sapitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129888 SCANS=164 41.026066 0.507 41.038647 0.718 42.033878 18.552999 44.049488 19.735001 53.038654 0.777 55.054169 11.318 56.049358 1.792 67.054199 1.738 68.049416 1.52 69.069771 4.011 72.044327 0.727 73.075882 0.509 79.054222 0.419 80.049423 1.284 81.057259 0.911 82.064873 0.613 83.072807 0.622 84.080566 14.87 94.06498 0.75 96.080666 77.237 96.083839 0.922 96.087044 1.375 96.091644 1.089 97.088287 0.915 98.096306 1.643 101.070869 23.18 101.078621 0.698 120.04422 0.492 122.039886 0.513 124.075562 6.064 130.028534 1.203 130.039871 0.637 146.016617 0.414 149.708893 0.302 149.712326 0.674 149.715485 1.783 149.717911 1.482 149.720367 0.572 150.05484 0.685 155.117828 72.751999 157.044769 0.371 160.026871 1.029 164.050629 0.993 169.06485 1.044 170.052597 0.596 173.051025 0.374 173.515091 0.705 173.521667 1.17 173.523956 1.326 173.52623 0.922 173.532288 0.674 175.050247 1.579 176.062027 0.941 178.037552 0.335 178.065109 1.113 183.06044 2.23 184.055573 1.402 186.058685 0.345 187.066956 0.345 189.021515 0.349 190.064911 0.599 193.063965 0.563 195.060379 1.207 196.068146 2.105 197.051147 0.367 197.063416 0.353 198.071182 1.287 202.029373 3.358 203.037201 1.3 205.076126 1.967 208.055664 4.603 209.063507 0.756 210.058746 0.506 210.071487 1.254 211.066406 0.355 214.077759 5.115 215.061722 0.843 221.058685 0.533 222.066391 2.855 223.06665 1.749 224.06218 0.834 224.074432 1.982 225.069946 2.469 225.082016 1.485 226.066605 0.492 228.032562 2.451 229.040436 8.687 230.048401 0.669 233.027908 0.326 233.071045 3.545 234.058853 0.673 234.078857 0.563 235.066605 0.608 239.061356 1.136 240.057068 1.7 241.064774 1.93 242.072647 16.874001 248.038757 1.73 250.061401 3.31 251.061462 0.779 252.069427 2.659 253.077225 5.275 256.027191 3.001 257.035156 6.45 258.023102 0.343 258.04303 2.291 259.030975 0.508 260.039032 0.493 261.066101 2.77 269.059692 1.307 270.067657 13.423 276.033905 5.05 277.041718 0.619 281.072266 20.250999 285.030426 7.814 286.038361 1.187 288.034149 1.168 292.064911 0.745 300.054169 0.999 304.028839 9.456 305.036591 9.627 320.027893 0.751 320.059723 100.0 364.145386 4.767 396.171295 9.937 415.131744 0.927 474.169037 31.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010129889 PEPMASS=474.17 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=MCE-DRUG NAME=Sapitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129889 SCANS=165 42.033688 1.801 44.049366 11.551 55.054028 6.279 56.049263 1.792 68.049332 1.07 69.069572 2.181 73.07579 0.509 82.064751 0.613 83.072807 0.622 84.080498 14.87 94.064835 0.538 96.080551 77.237 96.087044 1.375 96.091644 1.089 97.088287 0.915 98.096306 1.643 101.070786 18.448999 101.078621 0.698 124.07547 6.064 155.117798 72.751999 173.515091 0.705 173.521683 1.17 173.532288 0.674 175.050156 1.029 210.071701 0.595 229.040573 2.757 233.071259 1.539 239.061295 1.006 242.072495 3.93 250.061371 0.584 252.069672 0.792 253.077347 5.023 256.025726 0.529 257.035187 2.457 261.066437 2.77 270.06781 12.318 281.072479 20.250999 285.030701 7.702 286.038483 0.722 300.055298 0.711 304.029327 4.412 305.036865 9.627 320.027893 0.751 320.059723 100.0 364.145386 4.767 396.171295 9.937 415.131744 0.927 474.169037 31.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010129890 PEPMASS=474.17 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=MCE-DRUG NAME=Sapitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129890 SCANS=166 42.033688 2.332 44.049347 14.956 55.054028 8.13 56.049263 2.32 68.049332 1.386 69.069572 2.824 73.07579 0.659 82.064751 0.794 83.072807 0.806 84.08046 19.253 94.064835 0.697 96.08046 100.0 96.087044 1.78 96.091644 1.41 97.088287 1.185 98.096222 2.128 101.070633 18.555 101.078621 0.904 124.075378 7.851 155.117874 3.422 173.515091 0.913 173.532288 0.872 175.050156 1.332 210.071701 0.77 229.040573 3.57 233.071259 1.992 239.061295 1.302 242.072495 5.089 250.061371 0.756 252.069672 1.026 253.077347 6.504 256.025726 0.685 257.035187 3.181 261.066437 3.586 270.06781 15.948 281.072662 26.219999 285.030701 9.971 286.038483 0.934 300.055298 0.921 304.029327 5.712 305.036865 12.465 320.027893 0.972 320.060333 59.056 END IONS BEGIN IONS TITLE=CCMSLIB00010129891 PEPMASS=474.17 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=MCE-DRUG NAME=Sapitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129891 SCANS=167 44.049538 1.382 84.080673 2.848 96.080673 47.900002 98.096504 0.706 101.070877 18.448999 124.075638 3.798 155.117798 72.751999 281.072327 18.139 320.059509 100.0 364.145172 4.767 396.171143 2.915 415.130676 0.927 474.169128 6.253 END IONS BEGIN IONS TITLE=CCMSLIB00010129892 PEPMASS=474.17 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=MCE-DRUG NAME=Sapitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129892 SCANS=168 96.080658 24.846001 101.0709 9.766 124.075394 1.853 155.117798 100.0 173.521683 2.653 281.072296 7.393 320.05957 78.334 364.145844 5.449 396.171356 22.532 415.133209 1.52 474.169006 71.450996 END IONS BEGIN IONS TITLE=CCMSLIB00010129893 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129893 SCANS=169 40.018223 0.449 41.002258 0.018 41.026035 6.852 41.038612 2.551 42.010025 0.037 42.033867 2.986 43.01786 0.536 43.041691 0.032 43.054276 0.067 44.049503 2.771 45.033508 0.715 50.015106 0.054 51.022907 2.062 52.030731 0.021 53.002171 0.051 53.013393 0.078 53.038528 0.267 54.033798 0.874 55.017796 4.03 55.020329 0.013 55.041607 0.166 55.054169 0.1 56.043728 0.014 56.046288 0.015 56.049423 29.959 56.051949 0.169 56.05463 0.019 57.057255 0.283 57.069809 1.695 58.028732 0.017 58.065044 0.767 58.953297 0.025 59.95409 0.034 61.010506 0.024 65.034714 0.015 65.038475 7.009 65.040497 0.071 66.046288 0.056 67.017792 0.023 67.041565 0.048 67.054108 8.262 67.056213 0.084 68.049263 0.068 68.996979 1.063 69.033386 0.128 69.057289 0.015 69.069893 0.031 70.028648 0.031 70.065025 12.114 70.06723 0.048 70.068153 0.093 70.071754 0.084 71.072861 0.174 72.044289 0.167 72.080666 5.015 72.083046 0.038 72.085602 0.026 72.936966 0.016 73.548782 0.123 73.554047 0.112 74.06044 0.026 75.022835 0.016 77.038452 1.624 77.040474 0.015 79.021271 0.031 79.054115 0.636 81.03331 0.203 81.069656 0.046 82.041176 0.1 82.065048 0.182 83.048958 0.049 84.080673 0.345 85.052071 0.183 85.966949 0.027 86.059891 3.756 86.065453 0.076 86.069023 0.059 86.072235 0.038 87.067749 0.083 88.075592 1.942 88.080544 0.029 89.038383 0.034 90.046173 0.015 91.054131 0.069 93.033386 0.324 93.069992 0.042 94.041206 0.105 95.049019 5.575 95.051888 0.071 95.085396 0.105 98.059982 0.077 98.096329 0.521 100.003723 0.018 100.022934 0.015 100.032722 0.014 100.038124 0.014 100.04216 0.025 100.047592 0.014 100.055832 0.088 100.060379 0.327 100.063248 0.199 100.067329 0.211 100.069473 0.043 100.072189 0.253 100.075562 100.0 100.07856 1.651 100.082375 0.971 100.087334 0.776 100.090721 0.541 100.095528 0.215 100.099747 0.108 100.104019 0.063 100.108658 0.05 100.111931 0.023 100.114113 0.013 100.127304 0.014 100.12944 0.016 100.140205 0.013 101.998268 0.049 102.083572 0.031 102.091286 0.858 103.054115 0.266 105.033394 0.089 105.044601 0.224 105.069801 0.562 107.049088 0.132 108.016487 0.086 108.056847 0.022 109.028267 0.392 109.064789 0.04 110.03614 0.442 111.043961 1.575 111.046448 0.016 113.083519 0.019 114.091217 0.063 115.054146 0.098 118.041283 0.017 119.00106 0.048 121.028374 0.026 121.039566 1.24 121.064575 0.052 122.036217 0.024 123.023216 0.054 123.035698 0.02 123.038628 0.098 123.041046 0.026 123.043922 24.424 123.046143 0.288 123.048981 0.239 123.052795 0.143 123.05677 0.024 123.060196 0.091 123.064941 0.065 123.067245 0.015 123.080193 0.146 126.091377 0.19 128.062088 0.048 128.075729 0.012 128.098236 0.027 128.101257 0.253 128.104584 0.203 128.106857 51.518002 128.109146 0.55 128.112427 0.384 128.116074 0.071 128.118652 0.043 128.129166 0.093 128.134476 0.014 129.069595 0.012 130.04599 0.017 130.505997 0.027 131.049072 0.027 132.056625 0.018 133.064774 0.16 135.044037 0.024 136.05188 0.03 137.011765 0.088 138.018051 0.046 141.054443 0.029 149.059631 0.044 149.714096 0.022 149.716507 0.051 149.722473 0.03 150.067535 0.111 151.038284 0.026 151.061844 0.029 151.067978 0.176 151.075302 28.245001 151.082428 0.185 151.085205 0.064 151.090714 0.019 151.10405 0.045 151.112 0.029 151.998627 0.017 152.062027 0.059 155.979126 0.024 163.113449 0.025 166.099228 0.045 173.523483 0.033 173.526382 0.035 173.529739 0.028 179.087814 0.031 179.106812 1.787 181.991837 0.015 197.015366 0.098 198.015884 0.026 207.138184 0.434 215.026276 0.049 216.109192 0.07 216.60965 0.03 237.138077 0.043 238.144302 0.122 255.116196 0.076 264.120605 0.089 294.12793 0.317 294.14447 0.262 294.206329 54.380001 294.266846 0.278 294.285004 0.356 294.307129 0.152 294.329041 0.083 294.372742 0.039 295.207397 0.03 END IONS BEGIN IONS TITLE=CCMSLIB00010129894 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129894 SCANS=170 41.026234 0.083 41.038567 0.357 42.033852 0.62 43.01786 0.306 44.049435 0.736 45.033466 0.263 53.038372 0.058 55.0177 0.281 55.0541 0.148 56.049347 5.476 56.052479 0.146 57.057178 0.204 57.069801 1.09 58.064995 1.408 65.038338 0.348 67.054008 1.285 68.049149 0.125 68.996857 0.207 69.069893 0.057 70.064911 7.903 70.069244 0.172 70.071754 0.155 72.04425 0.224 72.080551 3.611 72.085602 0.047 73.548782 0.225 73.554047 0.206 74.06044 0.049 79.021271 0.057 79.054108 0.184 81.033089 0.133 81.069534 0.081 82.065048 0.151 83.048851 0.067 84.080627 0.634 85.051849 0.118 86.05986 6.895 86.065453 0.14 86.069023 0.107 86.072235 0.071 87.067665 0.152 88.075592 3.565 88.080544 0.054 93.033226 0.08 93.070259 0.047 95.04895 3.039 95.085365 0.192 98.059952 0.141 98.096298 0.957 100.055656 0.161 100.060188 0.6 100.063271 0.366 100.066826 0.388 100.075485 100.0 100.082664 1.783 100.087334 1.424 100.090752 0.993 100.095413 0.394 100.099747 0.198 100.103806 0.116 100.10891 0.092 102.083572 0.057 102.09127 1.575 105.069817 0.402 107.049225 0.177 108.016472 0.158 109.028252 0.72 109.06485 0.074 110.036163 0.477 111.043907 0.766 114.091217 0.116 121.03949 0.444 121.064407 0.076 123.023216 0.1 123.043961 15.468 123.052887 0.262 123.060196 0.167 123.064941 0.119 123.080055 0.197 126.091354 0.348 128.106949 25.809 128.116455 0.125 128.129318 0.171 130.505997 0.049 133.064774 0.295 137.011795 0.162 138.018051 0.084 141.054443 0.053 149.722473 0.055 150.067551 0.066 151.038284 0.047 151.075424 12.345 151.086456 0.057 151.10405 0.082 151.112 0.053 155.979126 0.045 163.113449 0.046 166.099228 0.083 173.523514 0.061 173.526382 0.064 173.529739 0.051 179.087814 0.056 179.106949 3.28 197.015366 0.18 198.015884 0.048 207.138184 0.797 215.026276 0.089 216.109192 0.128 216.60965 0.056 237.138077 0.079 238.144302 0.225 255.116196 0.14 264.120605 0.163 294.12793 0.582 294.14447 0.481 294.206329 99.836998 294.266846 0.51 294.285004 0.653 294.307129 0.279 294.329041 0.152 294.372742 0.072 295.207397 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010129895 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129895 SCANS=171 41.026112 0.083 41.038494 0.357 42.033787 0.62 43.017761 0.306 44.049374 0.736 45.033367 0.263 53.038372 0.058 55.017647 0.281 55.054005 0.148 56.049297 5.476 56.052479 0.146 57.057102 0.204 57.069702 1.09 58.064907 1.408 65.038338 0.348 67.053963 1.285 68.049133 0.125 68.996834 0.207 69.069893 0.057 70.06485 7.903 70.069244 0.172 70.071754 0.155 72.044159 0.224 72.080475 3.611 79.054016 0.184 81.033089 0.133 81.069382 0.081 82.064911 0.151 83.048767 0.067 84.080505 0.634 85.051849 0.118 86.059746 6.895 86.065689 0.14 86.069023 0.107 86.072235 0.071 87.067528 0.131 88.075386 1.215 93.033226 0.08 95.048866 3.039 95.085281 0.192 98.059837 0.13 98.096161 0.957 100.066826 0.388 100.075325 100.0 100.082664 1.783 100.087021 1.424 100.090485 0.993 100.095322 0.394 100.099503 0.191 100.103806 0.116 100.10881 0.092 102.091072 0.864 105.069687 0.402 107.049042 0.16 108.016289 0.146 109.028175 0.72 109.064842 0.074 110.036034 0.477 111.043854 0.766 114.091133 0.116 121.039482 0.444 121.064468 0.076 123.043816 15.468 123.052887 0.262 123.059906 0.167 123.064674 0.119 123.079605 0.111 126.091141 0.186 128.106796 7.955 128.116455 0.125 128.128845 0.073 133.064529 0.15 137.011673 0.162 151.075211 3.13 151.086456 0.057 179.106689 0.423 197.015137 0.096 294.207275 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010129896 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129896 SCANS=172 43.017895 0.084 73.548782 0.225 73.554047 0.207 79.021164 0.054 86.060104 0.139 88.075607 0.877 100.075661 6.356 102.091377 0.144 123.044014 0.408 126.091461 0.102 128.106918 11.32 128.129013 0.081 138.018051 0.084 149.722473 0.055 151.075333 4.193 173.523514 0.061 173.52652 0.064 179.10701 0.675 197.015274 0.152 207.138123 0.798 215.026276 0.089 216.109192 0.129 216.60965 0.056 237.138077 0.079 238.144379 0.1 255.116196 0.14 264.120605 0.163 294.12793 0.583 294.14447 0.482 294.206299 100.0 294.266846 0.511 294.285004 0.654 294.307129 0.279 294.329041 0.152 294.372742 0.072 295.207397 0.056 END IONS BEGIN IONS TITLE=CCMSLIB00010129897 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129897 SCANS=173 41.026466 0.048 41.038761 0.148 42.033993 0.317 43.017994 0.222 44.049583 0.329 45.033611 0.19 55.018021 0.053 55.054298 0.078 56.04953 1.577 57.057327 0.11 57.069908 1.075 58.06517 0.739 67.054237 0.303 68.049179 0.054 68.996925 0.069 70.065094 3.235 72.044434 0.118 72.08075 1.567 72.085602 0.051 74.06044 0.053 79.02137 0.062 79.054352 0.074 81.069794 0.05 82.065231 0.118 83.048958 0.056 84.08078 0.576 86.060005 5.587 86.06501 0.08 87.067787 0.164 88.075661 3.858 88.080544 0.058 93.070259 0.051 95.049171 1.151 95.085503 0.132 98.060051 0.153 98.096458 0.895 100.055656 0.174 100.060188 0.649 100.063271 0.396 100.075653 100.0 100.087967 0.767 100.09111 0.82 100.095551 0.285 100.099976 0.214 100.109024 0.082 102.083572 0.062 102.09137 1.704 105.07 0.294 107.049393 0.192 108.01664 0.171 109.028366 0.487 109.064865 0.074 110.036362 0.322 111.044113 0.205 114.091301 0.123 121.03952 0.086 121.064346 0.076 123.023216 0.108 123.044106 16.242001 123.060867 0.078 123.065216 0.128 123.080307 0.213 126.091438 0.377 128.10701 27.926001 128.129654 0.185 130.505997 0.053 133.064896 0.319 137.011993 0.116 141.054443 0.057 150.067551 0.071 151.038284 0.051 151.075516 13.358 151.10405 0.089 151.112 0.058 155.979126 0.049 163.113449 0.05 166.099228 0.09 173.52626 0.069 173.529739 0.056 179.087814 0.061 179.106979 3.549 197.015564 0.195 198.015884 0.052 207.138382 0.236 238.144272 0.243 294.206818 4.405 END IONS BEGIN IONS TITLE=CCMSLIB00010129898 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129898 SCANS=174 41.026112 0.083 41.038494 0.357 42.033787 0.62 43.017761 0.306 44.049374 0.736 45.033367 0.263 53.038372 0.058 55.017647 0.281 55.054005 0.148 56.049301 5.476 56.052479 0.146 56.054142 0.101 57.057102 0.204 57.069695 1.09 58.064911 1.408 65.038338 0.348 67.053963 1.285 68.049133 0.125 68.996834 0.207 69.069893 0.057 70.06485 7.903 70.069244 0.172 70.071754 0.155 72.044159 0.224 72.080475 3.611 79.054016 0.184 81.033089 0.133 81.069382 0.081 82.064911 0.151 83.048767 0.067 84.080505 0.634 85.051849 0.118 86.059746 6.895 86.065689 0.14 86.069023 0.107 86.072235 0.071 87.067528 0.131 88.075386 1.215 93.033226 0.08 95.048874 3.039 95.085281 0.192 98.059837 0.13 98.096161 0.957 100.066826 0.388 100.075325 100.0 100.082664 1.783 100.087021 1.424 100.090485 0.993 100.095322 0.394 100.099503 0.191 100.103806 0.116 100.10881 0.092 102.091072 0.864 105.069687 0.402 107.049042 0.16 108.016289 0.146 109.028175 0.72 109.064842 0.074 110.036034 0.477 111.043854 0.766 114.091133 0.116 121.039482 0.444 121.064468 0.076 123.043823 15.468 123.052887 0.262 123.059906 0.167 123.064674 0.119 123.079605 0.111 126.091141 0.186 128.106796 7.955 128.116455 0.125 128.128845 0.073 133.064529 0.15 137.011673 0.162 151.075226 3.13 151.086456 0.057 179.106689 0.423 197.015137 0.096 294.207275 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010129899 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129899 SCANS=175 43.017895 0.084 73.548782 0.225 73.554047 0.207 79.021164 0.054 86.060104 0.139 88.075607 0.877 100.075668 6.356 102.091377 0.144 123.044014 0.408 126.091461 0.102 128.106934 11.32 128.129013 0.081 138.018051 0.084 149.722473 0.055 151.075348 4.193 173.52652 0.064 179.10701 0.675 197.015274 0.152 207.138123 0.798 215.026276 0.089 216.109192 0.129 216.60965 0.056 237.138077 0.079 238.144379 0.1 255.116196 0.14 264.120605 0.163 294.12793 0.583 294.14447 0.482 294.206299 100.0 294.266846 0.511 294.285004 0.654 294.307129 0.279 294.329041 0.152 294.372742 0.072 295.207397 0.056 END IONS BEGIN IONS TITLE=CCMSLIB00010129900 PEPMASS=294.206 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=MCE-DRUG NAME=Pramocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129900 SCANS=176 41.026466 0.048 41.038761 0.148 42.033993 0.317 43.017994 0.222 44.049583 0.329 45.033611 0.19 55.018021 0.053 55.054298 0.078 56.04953 1.577 57.057327 0.11 57.069908 1.075 58.06517 0.739 67.054237 0.303 68.049179 0.054 68.996925 0.069 70.065102 3.235 72.044434 0.118 72.08075 1.567 72.085602 0.051 74.06044 0.053 79.02137 0.062 79.054352 0.074 81.069794 0.05 82.065231 0.118 83.048958 0.056 84.08078 0.576 86.06002 5.587 86.06501 0.08 87.067787 0.164 88.075668 3.858 88.080544 0.058 93.070259 0.051 95.049171 1.151 95.085503 0.132 98.060051 0.153 98.096458 0.895 100.055656 0.174 100.060188 0.649 100.063271 0.396 100.075661 100.0 100.087967 0.767 100.09111 0.82 100.095551 0.285 100.099976 0.214 100.109024 0.082 102.083572 0.062 102.09137 1.704 105.07 0.294 107.049393 0.192 108.01664 0.171 109.028366 0.487 109.064865 0.074 110.036362 0.322 111.044113 0.205 114.091301 0.123 121.03952 0.086 121.064346 0.076 123.023216 0.108 123.044113 16.242001 123.060867 0.078 123.065216 0.128 123.080307 0.213 126.091438 0.377 128.107025 27.926001 128.129654 0.185 130.505997 0.053 133.064896 0.319 137.011993 0.116 141.054443 0.057 150.067551 0.071 151.038284 0.051 151.075531 13.358 151.10405 0.089 151.112 0.058 155.979126 0.049 163.113449 0.05 166.099228 0.09 173.529739 0.056 179.087814 0.061 179.106995 3.549 197.015564 0.195 198.015884 0.052 207.138382 0.236 238.144272 0.243 294.206818 4.405 END IONS BEGIN IONS TITLE=CCMSLIB00010129901 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129901 SCANS=177 41.038582 1.148 41.771442 0.13 42.010056 0.049 42.033821 0.098 50.015079 0.682 51.022884 28.120001 52.030704 0.086 53.00211 0.09 53.013393 0.099 53.038532 1.773 54.009956 0.074 55.017776 0.18 61.007191 0.065 62.014973 0.357 63.022808 3.153 65.038445 27.639999 65.040627 0.205 66.046265 0.082 67.0541 0.307 74.014961 0.345 75.02282 0.214 76.030609 0.341 77.038429 26.049999 77.040878 0.29 78.046288 0.582 79.054039 21.452 79.056168 0.347 79.060822 0.046 81.033318 0.093 86.014992 0.121 87.022804 0.562 88.030724 0.053 89.038445 0.639 90.046417 0.053 91.050522 0.179 91.054047 54.379002 91.056679 0.778 91.059769 0.137 95.045685 0.105 95.048988 24.424999 95.051743 0.314 98.014999 0.629 99.02282 0.315 100.030655 0.139 102.046295 1.253 103.054047 14.592 103.058052 0.123 104.061981 0.124 105.044556 3.807 105.05294 0.266 105.06044 0.214 105.063057 0.205 105.065483 0.372 105.069649 100.0 105.072952 1.59 105.075081 0.566 105.077171 1.025 105.079712 0.087 105.082443 0.708 105.086082 0.541 105.090797 0.215 105.095512 0.112 105.098793 0.053 106.041786 0.047 110.015045 0.18 111.022858 0.448 113.038483 0.336 115.054115 9.201 115.058937 0.08 116.061928 0.381 117.069763 21.348 117.074699 0.191 121.007111 0.074 122.015007 0.348 123.022842 0.187 124.030647 0.125 125.03846 0.228 126.046265 2.279 127.054092 0.086 128.061905 2.552 137.038467 0.301 138.046249 0.08 139.054138 1.853 141.069763 1.57 145.064545 0.086 149.704056 0.153 149.707199 0.101 149.711853 0.236 149.715454 0.203 149.718872 0.196 149.722534 0.193 149.726974 0.092 149.729965 0.096 149.734909 0.049 150.046326 1.232 151.054123 2.263 152.052383 0.065 152.054565 0.112 152.061859 24.700001 152.064819 0.258 152.068954 0.201 152.071304 0.088 155.060303 0.062 161.038452 1.474 162.046249 1.111 163.054108 0.398 164.061951 0.665 165.061462 0.122 165.065552 0.051 165.069748 21.431 165.073013 0.227 165.077896 0.159 166.077621 5.135 167.074402 0.125 167.077011 0.147 167.085388 50.948002 167.088715 0.382 167.092499 0.433 167.096146 0.111 167.100845 0.057 169.064713 1.178 173.521591 0.131 173.524689 0.126 173.52681 0.104 173.529419 0.142 176.061813 0.053 178.077728 0.163 179.060181 0.08 179.085297 0.053 180.093674 0.062 195.11673 4.504 212.095474 0.195 212.106339 0.156 212.127945 0.074 212.143326 29.385 212.152954 0.129 212.155243 0.203 212.191055 0.162 316.206116 3.403 316.322296 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010129902 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129902 SCANS=178 51.023087 0.203 65.0383 0.183 77.038345 0.668 79.053856 6.684 91.053925 18.889 91.060081 0.235 95.048767 2.579 103.053909 4.843 105.044113 0.475 105.05294 0.455 105.060356 0.366 105.069588 100.0 105.07711 1.756 105.082458 1.213 105.086082 0.927 105.090797 0.368 105.095512 0.192 115.053986 1.16 117.069687 4.775 152.06192 0.756 165.069763 0.914 166.078033 0.401 167.085571 9.792 173.52066 0.224 173.52681 0.178 173.529419 0.243 195.116745 3.316 212.095474 0.334 212.106339 0.268 212.143356 50.333 212.191055 0.277 316.206116 5.829 316.322296 0.24 END IONS BEGIN IONS TITLE=CCMSLIB00010129903 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129903 SCANS=179 105.069473 69.537003 212.14325 100.0 316.206116 46.571999 END IONS BEGIN IONS TITLE=CCMSLIB00010129904 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129904 SCANS=180 51.023087 0.203 65.0383 0.183 77.038345 0.668 79.053841 6.684 91.053848 18.889 91.060081 0.235 95.048767 2.579 103.053886 4.843 105.044113 0.475 105.060356 0.366 105.069489 100.0 105.077095 1.756 105.082077 1.213 105.086021 0.927 105.090706 0.368 105.095512 0.192 115.053986 1.16 117.069595 4.775 152.06192 0.756 165.069763 0.914 166.078033 0.401 167.085526 9.792 173.520248 0.219 END IONS BEGIN IONS TITLE=CCMSLIB00010129905 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129905 SCANS=181 79.054077 0.334 91.054047 10.35 103.054237 0.298 105.05294 0.496 105.069672 100.0 105.082733 0.991 105.086105 0.802 105.090912 0.348 117.069771 4.78 167.085587 6.87 173.521057 0.244 195.11676 3.616 212.143372 30.299 212.190536 0.191 316.206116 0.336 END IONS BEGIN IONS TITLE=CCMSLIB00010129906 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129906 SCANS=182 91.054146 2.664 105.069626 100.0 105.077217 0.364 105.082954 0.799 105.086182 0.851 117.069756 2.445 167.085693 3.394 173.52681 0.32 173.529419 0.435 195.11673 2.09 212.095474 0.598 212.106339 0.479 212.143356 90.157997 212.191376 0.496 316.206116 10.441 316.322296 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010129907 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129907 SCANS=183 79.053848 6.347 91.053886 19.943001 103.053871 6.502 105.069519 100.0 117.069611 4.383 167.08548 8.653 END IONS BEGIN IONS TITLE=CCMSLIB00010129908 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129908 SCANS=184 79.054077 0.334 91.054062 10.35 103.054237 0.298 105.05294 0.496 105.069687 100.0 105.082733 0.991 105.086105 0.802 105.090912 0.348 117.069778 4.78 167.085587 6.87 195.116776 3.616 212.143387 30.299 212.190536 0.191 316.206116 0.336 END IONS BEGIN IONS TITLE=CCMSLIB00010129909 PEPMASS=316.206 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=MCE-DRUG NAME=fendiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129909 SCANS=185 91.053963 2.895 105.069366 100.0 105.077217 1.746 117.069298 2.567 167.085648 2.509 173.529419 2.085 195.116806 1.988 212.14328 86.653999 316.206421 9.189 END IONS BEGIN IONS TITLE=CCMSLIB00010129910 PEPMASS=531.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=proscillaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 INCHIAUX=MYEJFUXQJGHEQK-ALRJYLEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129910 SCANS=186 51.022896 7.859 57.033241 17.934999 63.022896 3.345 65.038414 3.967 71.048798 79.151001 77.038399 9.271 78.046242 4.847 79.054085 8.718 81.069527 28.302 83.048767 11.279 85.028038 100.0 89.038376 4.476 91.053818 9.109 93.06945 13.736 95.049019 9.687 102.046196 9.69 103.053993 3.357 105.069656 51.969002 107.085159 8.236 115.054077 18.764 119.085152 17.636 127.054031 4.32 128.061844 36.216999 129.054306 15.737 129.069702 20.115999 131.085281 10.715 133.100845 8.083 135.117065 6.968 145.101013 8.716 147.116104 9.963 149.710175 7.021 157.100967 10.634 159.116257 11.478 161.132431 9.419 171.117157 8.468 173.518463 11.703 173.523331 14.582 173.526321 12.798 253.194946 7.618 349.21637 12.519 367.225433 10.763 531.29541 45.035 END IONS BEGIN IONS TITLE=CCMSLIB00010129911 PEPMASS=531.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=proscillaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 INCHIAUX=MYEJFUXQJGHEQK-ALRJYLEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129911 SCANS=187 57.033241 17.934999 71.048775 79.151001 81.069527 28.302 83.048767 11.279 85.028023 100.0 91.053818 9.109 93.06945 13.736 105.069534 25.5 107.085159 8.236 119.085152 17.636 129.054306 15.737 131.085281 10.715 133.100845 8.083 135.117065 6.968 145.101013 8.716 147.116104 9.963 149.710175 7.021 157.100967 10.634 159.116257 11.478 161.132431 9.419 171.117157 8.468 173.518463 11.703 173.523331 14.582 173.526321 12.798 253.194946 7.618 349.21637 12.519 367.225433 10.763 531.29541 45.035 END IONS BEGIN IONS TITLE=CCMSLIB00010129912 PEPMASS=531.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=proscillaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 INCHIAUX=MYEJFUXQJGHEQK-ALRJYLEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129912 SCANS=188 57.033241 22.659 71.048767 100.0 81.069534 28.098 83.048767 14.25 85.02803 98.230003 91.053818 11.508 93.069435 17.052999 105.069489 32.216999 107.085251 8.081 119.08519 22.281 131.085266 12.881 133.100876 10.212 145.101013 11.012 157.101028 10.738 159.116302 11.026 171.117157 10.698 173.523331 18.423 END IONS BEGIN IONS TITLE=CCMSLIB00010129913 PEPMASS=531.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=proscillaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 INCHIAUX=MYEJFUXQJGHEQK-ALRJYLEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129913 SCANS=189 119.085136 14.872 149.710175 15.589 173.526321 28.417 349.21637 27.799 367.225433 23.898001 531.29541 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129914 PEPMASS=531.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=proscillaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 INCHIAUX=MYEJFUXQJGHEQK-ALRJYLEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129914 SCANS=190 57.033245 13.444 71.048782 64.636002 81.069527 28.302 85.028023 100.0 93.069473 13.736 105.069595 18.052 107.085091 8.236 119.085121 14.123 129.054306 15.737 131.085281 10.715 133.1008 7.17 135.117065 6.968 147.116104 9.963 157.100922 10.634 159.116211 11.478 161.132431 9.419 173.518463 11.703 253.194946 7.618 END IONS BEGIN IONS TITLE=CCMSLIB00010129915 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129915 SCANS=191 41.038582 13.466 42.033836 9.969 43.017834 2.248 43.041702 0.412 43.054298 0.478 44.049465 7.905 45.033482 5.702 45.057293 0.779 46.065098 1.191 53.038544 1.196 54.033775 0.754 55.041576 3.852 55.054157 32.577999 56.049404 1.978 57.033417 0.891 57.057243 0.91 58.028625 4.261 58.064983 20.486 59.048973 9.196 67.041595 0.401 67.054245 0.855 68.049332 13.125 69.033272 2.843 69.06974 0.944 70.064941 14.211 71.048843 2.354 71.072716 0.809 72.044212 5.074 72.080521 1.946 73.051979 26.184999 74.036133 0.873 82.064926 4.809 83.048889 2.687 83.0728 3.853 83.085243 4.569 84.080482 11.114 85.028099 4.963 85.064423 3.628 86.059784 2.69 86.0961 1.491 87.04377 8.478 87.067688 4.549 88.075409 100.0 88.077927 0.722 88.081169 1.594 88.085152 1.487 88.08799 1.037 96.080719 0.9 97.064629 1.333 97.088425 0.38 98.059845 4.84 98.096214 74.685997 99.043793 5.525 100.075394 15.673 101.04702 0.813 101.059341 2.688 101.08326 8.859 102.091034 1.017 110.059883 0.518 111.043594 1.847 112.075478 3.407 112.111954 1.096 113.059471 1.683 114.091103 14.4 114.127441 3.789 115.054176 0.777 115.098877 9.543 116.070358 39.494999 116.106789 2.917 126.091064 5.998 126.127434 74.157997 126.129807 1.104 126.132835 0.619 128.061798 0.517 128.106689 1.376 130.085953 1.6 131.085266 0.443 132.101639 30.84 143.070282 2.275 144.101761 0.892 149.714752 1.381 156.101639 24.938 173.514908 1.392 173.52211 2.817 173.524475 2.836 173.527908 2.637 173.532349 1.811 174.103485 0.538 174.11235 96.351997 174.11911 0.729 174.121262 0.601 869.577515 0.938 END IONS BEGIN IONS TITLE=CCMSLIB00010129916 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129916 SCANS=192 41.038563 0.975 55.041447 0.858 55.054031 3.189 58.028519 2.347 58.06488 20.486 59.048882 5.783 67.054245 0.855 68.049255 0.925 69.033203 2.039 70.064804 4.378 71.048813 2.354 71.072609 0.809 72.044083 1.163 72.080475 1.946 73.05188 26.184999 74.036133 0.873 82.064743 0.967 83.048851 2.687 83.085091 2.845 84.080421 11.114 85.028076 4.963 85.064423 3.628 86.0597 2.69 86.096046 1.491 87.043709 8.478 88.075325 100.0 88.081169 1.594 88.085152 1.487 88.08799 1.037 96.080719 0.9 97.064575 1.333 98.05957 1.546 98.0961 37.355999 99.04377 5.525 100.075356 15.673 101.059341 2.688 101.083229 8.859 102.091034 1.017 111.043594 1.847 112.075462 3.407 112.111954 1.096 113.059471 1.683 114.091095 14.4 114.127441 3.789 115.098824 9.543 116.070305 39.494999 116.106735 2.917 126.091003 4.727 126.127388 37.778999 128.106659 1.376 130.085907 1.6 132.101624 30.84 143.070282 2.275 144.101761 0.892 149.714188 0.971 156.101685 24.938 173.514908 1.392 173.52211 2.817 173.527908 2.637 173.532349 1.811 173.533707 1.369 174.112427 87.908997 869.577515 0.938 END IONS BEGIN IONS TITLE=CCMSLIB00010129917 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129917 SCANS=193 41.038559 1.069 55.041447 1.006 55.05402 3.741 58.028507 2.754 58.064877 24.035999 59.048889 6.625 67.054245 1.004 68.049255 1.085 69.033203 1.977 70.064812 5.136 71.04879 2.762 72.044029 1.364 72.080536 2.115 73.05188 30.723 74.036133 1.024 82.064735 1.134 83.048836 3.102 83.085068 3.338 84.080406 7.885 85.028061 3.075 85.064415 2.881 86.059654 3.156 86.096039 1.749 87.043694 7.932 88.075317 100.0 88.081146 1.486 88.085152 1.745 98.059616 1.814 98.0961 21.121 99.043777 4.292 100.07534 8.782 101.059349 3.029 101.083206 4.578 111.043663 1.249 112.075386 2.048 112.111954 1.286 113.059593 1.294 114.091026 8.516 114.12748 2.594 115.098831 4.714 116.070297 18.549 126.090942 2.58 126.127373 32.534 132.101608 7.014 149.714188 1.14 156.101639 4.995 173.515381 1.633 173.533554 1.282 174.112473 10.143 END IONS BEGIN IONS TITLE=CCMSLIB00010129918 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129918 SCANS=194 132.101334 21.143999 173.514404 31.274 173.527908 64.647003 173.533707 33.555 174.112152 100.0 869.577515 22.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010129919 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129919 SCANS=195 41.038567 0.975 55.054073 0.992 58.028538 1.655 58.064884 19.813999 59.048878 5.783 69.033203 2.039 70.064796 3.193 71.048843 2.105 71.072609 0.809 72.044159 0.828 72.080414 1.946 73.05188 17.027 82.064751 0.838 83.048866 2.687 83.085136 1.366 84.080429 11.114 85.028084 4.963 85.06443 3.628 86.059761 2.009 86.096062 1.419 87.043716 8.478 88.075325 100.0 88.081192 1.594 88.08799 1.037 96.080719 0.9 97.064575 1.333 98.059502 1.145 98.0961 37.355999 99.043762 5.525 100.075363 15.673 101.059341 2.688 101.083237 8.859 102.091034 1.017 111.043556 1.847 112.0755 3.407 113.059395 1.683 114.091125 14.4 114.127419 3.789 115.098824 9.543 116.070305 39.494999 116.106735 2.917 126.091034 4.727 126.127403 37.778999 128.106659 1.376 130.085907 1.6 132.101639 30.84 143.070282 2.275 144.101761 0.892 156.101685 24.938 173.52211 2.817 173.531616 1.811 174.112427 87.908997 END IONS BEGIN IONS TITLE=CCMSLIB00010129920 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129920 SCANS=196 41.038559 1.069 55.041447 1.006 55.05402 3.741 58.028507 2.754 58.064877 24.035999 59.048889 6.625 67.054245 1.004 68.049255 1.085 69.033203 1.977 70.064812 5.136 71.04879 2.762 72.044029 1.364 72.080536 2.115 73.05188 30.723 74.036133 1.024 82.064735 1.134 83.048836 3.102 83.085068 3.338 84.080406 7.885 85.028061 3.075 85.064415 2.881 86.059654 3.156 86.096039 1.749 87.043694 7.932 88.075317 100.0 88.081146 1.486 88.085152 1.745 98.059616 1.814 98.0961 21.121 99.043777 4.292 100.07534 8.782 101.059349 3.029 101.083206 4.578 111.043663 1.249 112.075386 2.048 112.111954 1.286 113.059593 1.294 114.091026 8.516 114.12748 2.594 115.098831 4.714 116.070297 18.549 126.090942 2.58 126.127373 32.534 132.101608 7.014 156.101639 4.995 173.515381 1.633 173.533554 1.282 174.112473 10.143 END IONS BEGIN IONS TITLE=CCMSLIB00010129921 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129921 SCANS=197 132.101334 21.143999 173.514404 31.274 173.533707 33.555 174.112152 100.0 869.577515 22.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010129922 PEPMASS=869.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilmicosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 INCHIAUX=JTSDBFGMPLKDCD-XVFHVFLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129922 SCANS=198 41.038567 0.975 55.054073 0.992 58.028538 1.655 58.064884 19.813999 59.048878 5.783 69.033203 2.039 70.064796 3.193 71.048843 2.105 71.072609 0.809 72.044159 0.828 72.080414 1.946 73.05188 17.027 82.064751 0.838 83.048866 2.687 83.085136 1.366 84.080429 11.114 85.028084 4.963 85.06443 3.628 86.059761 2.009 86.096062 1.419 87.043716 8.478 88.075325 100.0 88.081192 1.594 88.08799 1.037 96.080719 0.9 97.064575 1.333 98.059502 1.145 98.0961 37.355999 99.043762 5.525 100.075363 15.673 101.059341 2.688 101.083237 8.859 102.091034 1.017 111.043556 1.847 112.0755 3.407 113.059395 1.683 114.091125 14.4 114.127419 3.789 115.098824 9.543 116.070305 39.494999 116.106735 2.917 126.091034 4.727 126.127403 37.778999 128.106659 1.376 130.085907 1.6 132.101639 30.84 143.070282 2.275 144.101761 0.892 156.101685 24.938 173.531616 1.811 174.112427 87.908997 END IONS BEGIN IONS TITLE=CCMSLIB00010129923 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129923 SCANS=199 55.054157 14.992 83.04879 28.551001 111.043732 91.233002 154.064896 48.367001 155.072464 28.580999 173.515945 64.824997 173.521454 100.0 173.524017 99.376999 173.533157 42.669998 199.063171 21.080999 233.940399 24.087 END IONS BEGIN IONS TITLE=CCMSLIB00010129924 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129924 SCANS=200 83.04879 28.551001 111.043663 91.233002 154.064896 48.367001 155.072464 28.580999 173.515945 64.824997 173.521454 100.0 173.524017 99.376999 173.533157 42.669998 199.063171 21.080999 233.940399 24.087 END IONS BEGIN IONS TITLE=CCMSLIB00010129925 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129925 SCANS=201 83.04879 28.73 154.064896 48.669998 155.072464 28.76 173.516739 65.231003 173.52417 100.0 199.063171 21.212999 233.940399 24.238001 END IONS BEGIN IONS TITLE=CCMSLIB00010129926 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129926 SCANS=202 111.043648 63.18 173.521454 100.0 173.523849 99.067001 END IONS BEGIN IONS TITLE=CCMSLIB00010129927 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129927 SCANS=203 111.043678 100.0 173.514771 48.73 173.533157 46.771 END IONS BEGIN IONS TITLE=CCMSLIB00010129928 PEPMASS=1140.52 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=MCE-DRUG NAME=IODIPAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=FFINMCNLQNTKLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129928 SCANS=204 83.04879 28.73 154.064606 48.669998 155.072464 28.76 173.52417 100.0 199.063171 21.212999 233.940399 24.238001 END IONS BEGIN IONS TITLE=CCMSLIB00010129939 PEPMASS=419.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Valbenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 INCHIAUX=GEJDGVNQKABXKG-CFKGEZKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129939 SCANS=215 41.038651 0.944 42.033905 0.523 51.022953 0.778 53.038635 0.345 55.017876 0.273 55.054272 10.42 57.069874 0.881 65.038551 1.044 67.041672 0.224 67.054192 0.629 69.069847 10.906 72.080727 1.501 77.038551 0.506 78.046356 1.126 79.054184 3.146 80.049423 0.25 83.085411 0.411 89.038551 0.468 90.046394 0.703 91.054176 6.723 92.062027 0.456 93.057228 0.387 93.069817 0.633 95.049088 4.611 102.046371 0.679 103.04155 0.27 103.054176 2.373 104.049416 0.497 104.062019 0.858 105.03347 0.401 105.044716 0.67 105.057243 0.447 105.069847 3.307 106.041275 0.294 106.065117 0.242 107.04911 2.719 109.101128 0.242 115.054199 2.985 116.0494 0.221 116.062027 0.603 117.057243 2.116 117.069855 0.811 118.041283 0.988 118.065071 3.543 119.049126 2.149 119.072914 0.956 120.056923 0.971 120.080673 0.291 121.064735 2.817 122.072617 0.551 128.061981 0.426 129.033478 0.196 129.057281 0.343 129.069885 0.334 130.065094 4.536 131.036545 0.298 131.049118 1.262 131.072922 13.186 132.056961 0.376 132.08075 1.213 133.05217 2.9 133.064774 4.885 134.060043 0.617 134.072571 2.801 134.09642 0.275 135.044052 2.904 135.080429 0.634 138.127762 0.969 139.054199 0.616 140.04953 0.215 143.049164 0.273 143.072998 0.409 144.057114 0.268 144.08078 0.622 145.0522 0.2 145.064804 1.328 145.088791 0.299 146.059998 2.896 146.072388 1.339 147.0439 0.275 147.067841 5.178 147.080429 0.915 148.039322 0.241 148.051834 0.706 148.075653 12.903 149.059708 0.878 149.702133 0.528 149.713379 0.558 149.715561 1.18 149.718582 0.421 149.72348 0.201 149.727402 0.637 150.067566 7.075 151.038986 0.36 151.075439 1.04 154.065063 0.484 155.060349 0.19 155.085403 0.454 157.064743 0.256 158.060074 0.313 158.072647 0.74 159.044113 0.729 159.067886 3.308 159.080536 0.871 160.052002 0.21 160.075699 3.482 160.088379 0.703 161.04718 0.242 161.059753 1.687 161.083557 4.622 162.054947 0.464 162.067673 0.476 162.09137 3.62 163.062805 1.653 163.075439 0.445 164.061783 0.198 164.083313 0.836 165.070023 0.559 165.091141 24.656 165.107346 0.468 166.065292 0.916 167.073029 0.811 168.08078 0.285 170.059998 0.321 171.080704 0.693 172.088364 0.993 173.059906 0.612 173.083633 0.617 173.096252 0.327 173.518967 0.696 173.522232 0.749 173.525269 0.715 174.055084 2.003 174.067734 1.489 174.091629 0.609 175.062958 0.652 175.075806 1.014 176.070694 25.84 176.083664 2.118 177.078522 13.146 177.091278 4.235 179.106873 0.984 183.080627 0.285 184.088409 0.412 185.096344 0.368 186.104324 0.893 187.075592 0.593 188.070709 1.097 188.083344 1.507 189.078568 1.111 189.09111 4.674 190.076324 0.221 190.086349 34.971001 190.098938 0.687 191.094131 1.406 191.10672 1.29 191.1091 0.573 192.065613 2.184 192.091751 0.587 192.101974 80.984001 192.110107 0.375 192.112244 0.515 192.115189 0.298 199.111938 0.934 200.107162 0.237 201.091461 0.474 202.086441 0.433 202.099121 0.837 203.106918 3.236 204.102127 2.66 205.104156 0.287 205.109924 32.855999 205.121567 0.318 206.117813 2.641 212.070755 0.202 214.086349 0.35 215.106949 1.195 216.114349 0.214 217.122604 2.577 218.117859 1.353 220.133972 0.659 228.102325 0.387 230.118042 0.839 244.133759 0.472 246.149475 0.831 256.16983 0.401 258.148956 0.354 258.161438 0.374 258.18576 0.457 270.185516 0.242 271.193756 0.425 273.185059 1.385 274.180573 1.467 284.165161 0.749 286.181061 1.572 287.188538 0.612 300.196259 2.925 302.19104 0.625 302.211609 100.0 302.227814 0.544 302.23172 0.676 302.237549 0.203 320.22226 3.841 419.290344 11.168 END IONS BEGIN IONS TITLE=CCMSLIB00010129940 PEPMASS=419.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Valbenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 INCHIAUX=GEJDGVNQKABXKG-CFKGEZKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129940 SCANS=216 41.038643 1.25 55.05426 8.36 57.069855 0.973 67.054153 0.833 69.069832 11.125 72.080727 1.987 83.085312 0.544 105.069901 0.863 133.064926 1.174 138.127792 1.283 148.075775 1.86 150.067627 5.184 151.075455 1.377 159.067825 0.816 160.088531 0.931 161.05957 0.754 161.083664 0.853 165.091248 20.243999 165.107346 0.619 173.518967 0.922 173.521454 0.992 174.067947 0.948 174.091782 0.65 175.076065 1.343 176.070328 2.662 176.083878 2.805 177.078125 4.571 177.091629 5.07 179.106873 1.304 186.104446 1.183 188.083359 1.996 189.091141 3.738 190.086502 24.15 191.094025 1.862 191.1091 0.758 192.102112 47.845001 199.111954 1.237 201.091614 0.628 202.099258 1.108 203.106964 4.285 204.102219 1.812 205.110016 32.032001 206.117874 1.824 215.106964 1.582 217.122635 3.412 218.117844 1.791 220.133972 0.873 230.118027 0.525 244.133926 0.577 246.149582 1.101 258.186096 0.606 271.193756 0.563 273.184967 1.834 274.180511 1.943 286.181427 2.082 287.188263 0.789 300.19632 3.874 302.21167 100.0 320.22226 5.086 419.290344 14.789 END IONS BEGIN IONS TITLE=CCMSLIB00010129941 PEPMASS=419.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Valbenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 INCHIAUX=GEJDGVNQKABXKG-CFKGEZKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129941 SCANS=217 41.038643 2.613 55.05426 17.472 57.069855 2.034 67.054153 1.741 69.069824 23.252001 72.080734 4.154 83.085312 1.137 105.069901 1.803 133.064926 2.453 138.127792 2.681 148.075775 3.888 150.067596 10.836 151.075531 2.878 159.067825 1.705 160.088531 1.946 161.05957 1.576 161.083664 1.783 165.091248 42.311001 165.107315 1.295 173.518967 1.927 174.067947 1.982 174.091782 1.359 175.076065 2.808 176.070328 5.564 176.084015 5.863 177.078171 9.554 177.091705 10.597 179.106827 2.725 186.104446 2.472 188.083298 4.171 189.091187 7.812 190.086517 50.474998 191.09433 3.892 191.109283 1.585 192.102127 100.0 199.111954 2.585 201.091614 1.312 202.099426 2.316 203.106964 8.956 204.102127 3.787 205.110031 66.949997 206.117783 3.477 215.106964 3.307 217.12262 7.132 218.117783 3.744 220.134277 1.563 230.118027 1.097 244.133926 1.205 246.149353 2.301 258.186096 1.266 273.185028 1.269 274.180664 4.061 286.181763 4.352 300.196411 5.342 302.212097 31.628 320.22287 3.198 END IONS BEGIN IONS TITLE=CCMSLIB00010129942 PEPMASS=419.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Valbenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 INCHIAUX=GEJDGVNQKABXKG-CFKGEZKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129942 SCANS=218 173.521072 0.956 302.211456 100.0 419.290344 15.84 END IONS BEGIN IONS TITLE=CCMSLIB00010129943 PEPMASS=419.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Valbenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 INCHIAUX=GEJDGVNQKABXKG-CFKGEZKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129943 SCANS=219 55.054264 2.349 69.069855 4.726 72.080719 1.212 138.127792 0.995 150.067719 1.291 151.075317 0.736 165.091232 15.209 165.107376 0.56 173.52179 0.992 176.083527 1.033 177.077881 0.701 177.091446 1.998 179.106964 0.81 188.083511 0.672 189.09108 2.081 190.086456 5.446 191.093475 1.001 191.108902 0.726 192.102081 36.821999 202.098938 0.57 203.106979 2.909 204.102341 1.411 205.110001 24.898001 206.11795 1.824 217.12265 2.404 218.117935 1.249 220.133698 0.873 246.149902 0.805 271.193756 0.563 273.184967 1.834 274.180359 1.637 286.180511 0.796 287.188263 0.789 300.196259 3.874 302.211792 100.0 320.222076 5.086 419.290375 3.042 END IONS BEGIN IONS TITLE=CCMSLIB00010129944 PEPMASS=432.157 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=MCE-DRUG NAME=Ralinepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27) INCHIAUX=NPDKXVKJRHPDQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129944 SCANS=220 41.038651 3.651 41.768387 0.22 43.054283 1.116 51.02298 0.752 53.03862 0.679 55.05426 3.776 62.012009 0.175 63.022915 0.361 65.038589 10.518 66.046417 10.552 67.054192 21.549999 69.06987 0.804 72.983932 0.57 75.022934 0.235 77.038567 4.017 78.046379 0.457 79.054214 2.126 80.062012 0.458 81.06987 3.56 87.022942 0.179 89.038536 0.455 90.033928 0.178 90.046356 0.238 91.054207 2.8 92.049484 0.784 93.033485 3.922 93.05735 0.273 95.049126 4.905 98.999611 11.21 101.015259 1.386 103.054245 0.404 104.049477 1.418 104.062042 0.665 105.044716 0.631 107.085579 1.516 109.101021 18.469999 109.103226 0.336 111.044083 1.653 113.038551 0.525 114.046356 0.507 115.054199 1.833 116.049454 0.307 117.057182 0.262 117.069893 0.304 119.08548 8.161 126.010452 0.982 126.046295 0.176 126.994537 10.736 127.018318 0.392 128.049469 1.346 129.010193 0.582 135.080322 1.146 138.010483 0.37 139.005768 0.313 139.05423 13.253 140.0495 5.074 140.062057 3.479 141.057281 0.413 141.069962 0.187 142.077805 0.263 145.005081 0.461 146.059967 0.301 149.713654 0.265 149.716217 0.685 154.065262 0.343 164.049576 0.244 165.057419 0.288 165.091705 0.421 166.065216 28.296 167.062317 0.238 167.064987 0.69 167.068771 0.203 167.073044 100.0 167.0811 0.588 167.083984 0.25 168.080917 12.591 169.088745 15.59 173.518433 0.43 173.521271 0.212 173.522675 0.566 173.525482 0.668 173.52829 0.567 173.531555 0.387 177.05748 0.316 184.075882 0.384 185.117004 0.536 192.10228 0.435 195.067993 0.429 201.034073 2.286 202.041962 37.330002 204.057617 4.59 230.023468 0.339 230.026108 0.288 230.036972 62.863998 230.047653 0.377 230.050476 0.415 248.032333 0.375 248.035309 0.267 248.04744 58.987 248.059509 0.284 248.062424 0.418 302.212982 0.763 END IONS BEGIN IONS TITLE=CCMSLIB00010129945 PEPMASS=432.157 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=MCE-DRUG NAME=Ralinepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27) INCHIAUX=NPDKXVKJRHPDQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129945 SCANS=221 55.054302 2.041 65.038597 2.455 67.054169 32.595001 69.069939 0.774 81.069916 3.976 93.033379 1.09 95.049118 1.924 98.999725 1.539 101.015289 0.892 107.085625 3.212 109.100906 39.138 111.044113 3.49 119.085335 8.515 126.994652 8.542 135.080322 2.428 165.091705 0.891 166.065521 1.193 167.073273 43.661999 168.081055 3.476 169.088959 7.702 173.518433 0.91 173.52829 1.201 173.531555 0.821 185.117004 1.135 192.10228 0.922 202.042206 30.796 204.057571 2.155 230.037308 11.99 248.047501 100.0 302.212982 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010129946 PEPMASS=432.157 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=MCE-DRUG NAME=Ralinepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27) INCHIAUX=NPDKXVKJRHPDQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129946 SCANS=222 55.054302 4.674 65.038597 5.622 67.05423 74.653 69.069939 1.773 81.069916 9.107 93.033379 2.495 95.049118 4.406 98.999725 3.524 101.015289 2.042 107.085625 7.356 109.101234 32.846001 111.044113 7.994 119.08567 12.624 126.994652 19.563999 135.080597 2.188 165.091705 2.041 166.065521 2.733 167.073273 100.0 168.081055 7.96 169.088959 17.641001 173.518433 2.085 192.10228 2.112 202.042221 70.532997 204.057571 4.935 230.03743 27.461 248.047943 2.327 END IONS BEGIN IONS TITLE=CCMSLIB00010129947 PEPMASS=432.157 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=MCE-DRUG NAME=Ralinepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27) INCHIAUX=NPDKXVKJRHPDQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129947 SCANS=223 67.053925 3.368 109.100838 37.647999 119.085213 6.573 135.080414 1.484 173.531555 0.821 185.117004 1.135 230.037109 3.083 248.047455 100.0 302.212067 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010129948 PEPMASS=432.157 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=MCE-DRUG NAME=Ralinepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27) INCHIAUX=NPDKXVKJRHPDQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129948 SCANS=224 67.05394 6.089 109.100861 43.632999 119.08522 9.493 135.080154 2.707 173.52829 1.338 202.041809 1.417 230.037186 8.149 248.047531 100.0 302.21344 1.804 END IONS BEGIN IONS TITLE=CCMSLIB00010129949 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129949 SCANS=225 49.789917 2.044 51.022949 1.813 62.015076 1.601 63.022888 1.945 64.0308 1.504 67.041649 2.141 75.022873 3.641 76.01815 1.837 76.030716 1.916 78.033821 1.176 79.041641 1.849 86.015038 2.003 87.010307 3.322 91.041626 5.167 94.052292 1.993 96.044273 0.848 102.033798 4.022 103.029022 1.144 103.041595 10.794 113.025955 5.991 118.052467 12.371 120.044342 2.405 121.039665 1.269 129.044662 13.735 130.039993 2.18 130.052521 6.686 140.036911 5.06 147.055191 1.603 149.019714 1.08 149.703873 1.468 149.712646 2.29 149.716019 7.664 149.718933 1.839 149.726135 1.732 151.034943 1.895 156.055603 17.569 157.063461 53.266998 157.067307 0.862 158.040192 1.056 158.04744 4.427 171.041565 2.841 173.518875 2.881 173.521011 0.878 173.523727 3.377 173.527328 3.165 182.059402 1.865 183.06662 3.487 265.063812 0.946 291.06665 0.89 292.074493 1.085 310.065308 2.159 312.079376 1.912 314.052734 0.859 319.086548 3.721 321.057556 1.144 332.089752 1.917 335.06662 2.408 341.063049 3.938 351.0867 1.976 352.093048 3.83 360.061676 2.509 361.069916 6.28 362.077393 1.072 368.07428 1.98 374.073151 1.845 380.067932 0.913 381.076569 7.179 388.080566 4.573 391.059784 0.976 394.079346 2.255 401.083771 4.002 408.088074 7.445 421.089386 4.678 448.098785 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129950 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129950 SCANS=226 49.789917 2.044 94.052292 1.993 118.052299 5.472 151.034943 1.895 156.055649 5.831 157.063492 15.818 171.041565 2.841 173.518875 2.881 173.528076 3.165 182.059402 1.865 183.06662 3.487 312.079376 1.912 319.086548 3.721 332.089752 1.917 335.06662 2.408 341.062897 3.938 351.0867 1.976 352.093048 3.83 361.07019 6.28 368.07428 1.98 374.073151 1.845 381.077179 5.48 388.080505 4.573 394.079346 2.255 401.083771 4.002 408.088074 7.445 421.089661 4.678 448.098785 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129951 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129951 SCANS=227 94.052292 12.597 118.052299 34.591 151.034943 11.981 156.055649 36.866001 157.063416 100.0 171.041565 17.959999 173.517365 16.778999 173.519653 17.551001 173.527359 20.007 182.059402 11.79 183.06662 22.046 312.079376 12.086 319.086548 23.521999 332.089752 12.119 335.06662 15.224 341.062897 24.895 351.0867 12.491 352.093048 24.209999 361.07019 39.700001 368.07428 12.518 374.073151 11.667 381.077179 34.646 388.080505 28.909 394.079346 14.257 401.083771 25.302999 408.088379 45.540001 421.089539 29.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010129952 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129952 SCANS=228 49.789917 2.044 173.518387 2.881 173.528885 2.819 448.098724 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129953 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129953 SCANS=229 157.064178 24.402 173.51857 34.640999 408.087799 100.0 421.089966 24.860001 448.099792 93.505997 END IONS BEGIN IONS TITLE=CCMSLIB00010129954 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129954 SCANS=230 118.052254 38.258999 151.034653 12.848 156.05574 26.198999 157.0634 100.0 171.041489 16.725 182.059753 13.04 183.066772 17.767 312.079376 13.368 319.086548 26.016001 335.06662 16.837999 341.063751 27.534 351.0867 13.815 352.093048 26.777 361.069855 43.909 368.07428 13.846 374.073151 12.904 381.077637 38.319 388.080536 31.974001 394.07962 15.769 401.082733 27.986 408.088318 50.368 421.089752 32.706001 END IONS BEGIN IONS TITLE=CCMSLIB00010129955 PEPMASS=448.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decoglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1 INCHI=InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29) INCHIAUX=DMJHZVARRXJSEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129955 SCANS=231 49.789917 2.044 173.518814 2.881 448.098999 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129956 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129956 SCANS=232 40.018253 0.223 41.038654 1.362 42.033886 0.399 43.02911 0.07 43.525707 0.252 50.015144 0.077 50.020607 0.166 51.022957 2.688 52.03075 0.157 53.038597 0.935 54.033844 0.161 55.029076 0.074 55.054256 0.159 56.013077 0.238 57.044746 0.254 57.069904 14.076 57.540676 0.095 62.015087 0.144 63.022903 0.414 64.030746 0.171 64.036331 0.068 65.038544 2.35 66.046364 0.357 67.029045 0.182 67.041611 0.076 67.054161 0.205 68.013062 1.235 68.049393 0.164 69.008301 0.294 69.04467 0.323 69.069809 0.127 70.065079 0.083 74.015038 0.084 75.022896 0.113 76.030693 1.017 77.038528 6.582 78.033791 0.224 78.046341 3.142 79.041603 0.268 79.054184 4.871 80.049416 0.912 81.057289 0.127 83.023964 0.076 84.080795 0.061 86.096382 0.175 87.022896 0.144 88.030678 0.388 89.038521 3.261 90.033775 0.702 90.046356 1.734 91.041588 1.405 91.054184 6.152 92.049431 0.586 92.062012 0.096 93.057266 0.609 93.069847 4.793 94.04126 0.074 94.065102 0.458 95.049088 5.822 95.052635 0.052 96.044327 0.241 98.015076 0.118 102.033737 0.138 102.046356 0.162 103.041588 7.024 103.045479 0.06 103.054184 3.941 104.045204 0.062 104.049408 20.16 104.052643 0.238 105.044678 1.081 105.057251 5.014 105.069824 0.258 106.065086 3.605 107.072899 0.513 108.080704 0.158 109.064766 0.633 109.076035 0.09 110.060013 0.307 111.02285 0.074 114.033768 0.438 115.041603 0.637 115.054184 0.206 116.049438 2.322 116.062096 0.053 117.044655 0.37 117.054848 0.051 117.057259 1.991 117.069809 0.051 118.041275 0.225 118.052483 5.592 118.054634 0.073 118.065079 2.92 119.049095 0.288 119.060341 0.573 119.072929 0.448 119.999451 0.095 120.044319 0.144 120.072853 0.062 120.075645 0.264 120.080742 43.474998 120.082893 0.155 120.085251 0.343 120.087242 0.137 121.007217 0.077 121.075943 0.081 122.015068 0.334 123.022881 0.098 128.049438 1.326 128.061829 0.07 129.044662 1.252 129.057266 0.259 129.069763 0.101 130.039917 0.278 130.052551 3.237 130.06218 0.057 130.065109 7.116 130.067429 0.074 131.060349 12.771 131.062759 0.15 131.066025 0.102 131.072937 2.115 131.999481 0.061 132.044312 0.057 132.062302 0.313 132.068176 46.132999 132.070419 0.698 132.07312 0.374 132.075851 0.116 132.080704 0.816 133.0522 0.356 133.063461 0.204 133.070038 0.195 133.073669 0.151 133.075989 27.427 133.078232 0.246 133.081451 0.238 133.083633 0.069 133.088608 0.097 134.060059 0.232 135.055283 0.05 137.038513 0.051 140.049438 0.124 142.052551 1.401 142.065063 0.289 143.047806 0.099 143.060379 1.113 143.072968 0.057 144.044373 0.682 144.055603 0.098 144.068207 0.286 144.080643 0.11 145.075974 18.233 145.082809 0.145 146.014938 0.082 146.059998 3.271 146.071274 0.112 146.083817 0.772 146.09642 0.064 147.055099 0.057 147.084778 0.051 147.091629 10.024 147.095154 0.057 147.098282 0.052 148.075684 0.778 148.086884 0.276 149.038589 0.068 149.703674 0.072 149.709045 0.051 149.711151 0.14 149.713379 0.2 149.715927 0.306 149.719254 0.182 149.726074 0.108 150.046371 0.12 154.065109 0.098 155.060333 1.254 156.044525 0.057 156.055588 0.69 156.068176 0.309 156.080673 0.067 157.044647 0.069 157.063477 3.419 157.076035 4.203 158.047501 3.542 158.060043 0.136 158.071274 0.559 158.083908 0.154 159.042709 0.083 159.055283 0.525 159.079132 1.196 159.091644 0.394 160.075699 0.054 161.070938 0.072 163.054352 0.1 167.047943 0.321 168.036972 0.116 168.0681 0.156 169.076035 0.095 170.052765 0.218 170.07132 0.244 170.083923 0.201 170.096436 0.111 171.05542 0.102 171.079208 0.152 171.091705 0.274 171.10437 0.054 172.050491 0.16 172.063217 0.101 172.08699 1.136 172.099518 0.073 172.112091 0.075 173.058411 0.124 173.071075 2.942 173.095078 0.091 173.107483 1.368 173.51738 0.176 173.521011 0.095 173.523788 0.253 173.526718 0.248 173.530701 0.179 174.046555 0.295 174.066238 0.471 174.083572 0.056 174.086426 0.099 174.088486 0.119 174.09108 0.207 174.093811 0.63 174.102631 100.0 174.111603 0.632 174.114456 1.013 175.054108 0.103 175.086716 0.422 175.105957 0.081 176.070694 0.081 179.028992 0.055 180.055786 0.073 180.080765 0.064 181.045029 0.184 181.06369 0.051 181.076157 0.297 182.052551 0.055 182.071442 0.881 182.083939 0.564 183.055466 0.647 183.060654 0.261 183.079071 0.071 183.091797 0.3 184.086929 0.081 184.099731 0.107 185.053635 0.058 185.058502 2.041 185.070938 0.146 185.107208 0.12 186.102646 0.103 186.127731 0.055 187.055374 0.107 187.110519 0.498 187.122986 0.073 189.138748 0.662 191.08165 0.087 193.064819 0.081 194.052795 0.191 195.048035 0.11 195.091553 0.175 196.086975 0.139 196.099472 0.129 197.039764 0.103 197.094727 0.207 197.107285 0.475 198.047821 0.066 198.066284 0.163 198.078751 0.073 198.1026 0.196 198.115204 0.125 199.05545 0.272 199.074158 0.096 199.086456 0.083 199.122986 0.225 200.061554 0.074 200.06459 0.102 200.06778 0.103 200.070877 0.419 200.073196 0.389 200.081909 68.973 200.090515 0.252 200.092987 0.379 200.096039 0.21 200.105347 0.064 200.118317 1.28 201.057465 0.139 201.085175 0.052 208.055893 0.136 209.063873 0.111 210.06636 0.166 211.074173 0.084 212.081787 0.064 212.118301 0.374 213.089874 0.489 213.10231 0.109 213.139099 0.078 214.134094 3.609 215.141876 1.263 224.081955 0.576 225.089798 0.303 226.097733 2.031 230.14856 0.051 230.151627 0.36 230.154587 0.128 230.165344 46.206001 230.176025 0.283 230.17868 0.266 230.182922 0.138 231.149216 0.077 238.066391 0.146 239.061752 0.111 240.069305 0.081 240.082031 0.079 240.113266 7.632 240.120544 0.057 241.121094 6.721 255.092911 0.105 256.124054 0.075 256.128571 0.238 256.131805 0.115 256.137726 0.089 256.144562 34.682999 256.157196 0.148 256.1604 0.219 256.164612 0.072 257.148132 0.066 265.077332 0.083 266.085419 0.068 267.09317 0.196 285.103973 0.434 557.269104 0.802 END IONS BEGIN IONS TITLE=CCMSLIB00010129957 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129957 SCANS=233 57.069836 14.324 106.065117 1.193 107.072769 1.931 120.080734 5.982 130.065109 2.704 132.068176 4.088 133.076019 6.448 147.091705 11.252 157.076202 2.882 173.51738 2.006 173.522644 2.732 173.526688 2.831 173.530701 2.041 174.102753 60.34 189.13887 1.84 200.082016 31.382 215.141678 2.271 230.165512 91.725998 241.120834 2.469 256.144653 100.0 267.093201 2.24 285.104401 3.002 557.269104 9.158 END IONS BEGIN IONS TITLE=CCMSLIB00010129958 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129958 SCANS=234 57.069824 23.739 106.065117 1.977 107.072792 3.199 120.080734 9.914 130.065109 4.482 132.068176 6.775 133.076019 10.686 147.091705 18.648001 157.076202 4.776 173.522644 4.527 173.52771 4.341 174.102737 100.0 189.13887 3.049 200.082001 52.007999 215.141678 3.764 230.165512 51.403 241.120834 4.091 256.144684 62.401001 END IONS BEGIN IONS TITLE=CCMSLIB00010129959 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129959 SCANS=235 173.51738 21.903999 173.530731 21.215 230.165833 46.469002 256.144928 76.772003 557.269104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129960 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129960 SCANS=236 57.069881 3.728 107.072731 1.406 147.091721 2.776 173.525742 2.831 173.53067 2.041 174.102783 52.612999 200.082016 11.38 230.165497 91.725998 256.144653 100.0 267.093201 2.24 285.104401 3.002 END IONS BEGIN IONS TITLE=CCMSLIB00010129961 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129961 SCANS=237 57.069675 26.737 120.080696 9.995 132.06813 10.392 133.075943 11.878 147.091721 22.028999 173.527588 9.926 174.102814 100.0 200.082199 48.666 230.16597 48.673 256.145264 63.93 END IONS BEGIN IONS TITLE=CCMSLIB00010129962 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129962 SCANS=238 173.530228 21.215 230.165909 46.469002 256.145203 74.101997 557.268921 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129963 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pexmetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2cc3c(cc2)n(CCO)nc3)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129963 SCANS=239 173.526703 7.058 174.102844 42.636002 200.082062 9.478 230.165741 81.100998 256.144958 100.0 285.104034 3.618 END IONS BEGIN IONS TITLE=CCMSLIB00010129964 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129964 SCANS=240 44.979393 0.477 50.015137 0.057 51.023014 0.057 52.01823 0.04 54.033844 0.394 57.268902 0.073 58.994984 0.288 59.013279 0.074 59.990242 0.073 63.022907 0.171 65.261688 0.042 65.763512 0.125 65.765839 0.253 65.767944 0.103 66.033775 0.089 68.979332 0.359 70.994965 0.189 74.015053 0.399 75.022919 0.204 76.030701 0.17 77.038574 0.06 78.033791 0.164 79.041595 0.171 82.994957 0.358 85.010612 0.058 86.005867 0.239 86.01506 0.044 87.022896 0.271 89.038513 0.109 95.049103 0.164 96.044342 0.304 98.015076 0.673 99.01033 0.051 99.022896 0.335 100.030678 0.218 102.046349 0.073 110.005875 0.804 110.015099 0.138 111.001129 0.065 111.013695 0.081 111.022896 0.278 112.018028 0.05 113.038498 0.114 115.054184 0.157 122.015083 0.61 123.010246 0.079 123.013702 0.273 123.022896 0.398 124.018127 0.058 124.030701 0.258 125.038528 0.063 126.046326 0.098 127.041603 0.062 128.016449 0.804 134.006058 0.043 134.015091 0.101 135.022919 0.123 136.018158 0.04 137.038544 0.148 138.046509 0.043 139.054214 0.283 140.049438 0.096 146.015167 0.178 147.010513 0.054 147.022888 0.128 148.030701 0.355 149.038574 0.238 149.705093 0.07 149.712433 0.12 149.7155 0.217 149.717911 0.149 149.719986 0.048 149.722656 0.038 149.724716 0.092 149.731583 0.058 150.046387 1.083 151.041534 0.062 151.054153 0.113 152.049683 0.043 152.061981 0.23 153.057297 0.247 161.038589 0.567 162.033875 0.057 162.046387 0.381 163.054245 1.538 164.049484 0.195 164.062073 0.755 165.069916 4.386 165.073563 0.049 166.065155 0.174 167.049255 0.066 167.072906 0.043 168.057022 0.079 169.06485 0.524 170.060165 0.177 172.030807 0.098 173.038712 0.367 173.521393 0.055 173.523926 0.124 173.526123 0.115 174.034592 0.045 174.046494 5.771 175.041779 1.048 175.054321 1.207 176.049576 0.043 176.062149 1.047 177.057404 0.556 177.069992 0.245 178.065262 0.465 178.077774 0.078 179.060486 0.359 179.073105 0.059 183.02652 0.042 184.034195 0.152 185.017044 0.039 185.059784 0.11 188.04953 0.658 189.057327 0.844 190.065155 4.397 191.049057 0.043 191.073013 0.552 192.044418 0.054 192.068268 0.114 192.080795 0.684 193.052185 0.089 193.06485 2.471 194.060059 0.98 195.026443 0.088 195.080399 0.057 196.021652 2.618 196.075241 0.038 199.041687 0.588 200.049545 0.221 201.057343 5.537 202.05304 0.112 202.065186 5.094 203.060532 0.673 203.067322 0.049 203.073059 4.79 204.055801 0.274 204.068939 0.1 204.080917 3.207 205.076202 0.216 206.018631 0.22 207.026443 0.409 207.067917 0.061 208.022034 0.109 208.034271 3.059 209.029587 0.147 209.042099 0.593 210.037354 0.141 210.054993 0.057 211.021378 0.055 212.053299 0.042 214.065308 0.191 215.060532 0.223 216.06842 0.307 217.076279 0.242 218.060165 0.217 218.084106 0.665 219.026459 0.059 219.091934 0.753 220.021744 0.614 220.075882 1.406 221.017014 0.057 221.029663 0.23 221.071014 0.092 222.03746 1.25 223.032623 0.04 223.045273 0.988 224.040405 0.091 225.036987 0.234 226.032242 0.054 226.052719 0.13 227.060547 0.511 228.055557 0.102 228.068405 2.04 229.055115 0.047 229.058914 0.086 229.06279 0.324 229.065475 0.289 229.076172 33.866001 229.086853 0.187 229.089584 0.252 229.093445 0.108 229.097092 0.058 230.071701 0.061 230.08403 3.193 231.013596 0.039 231.091873 3.515 232.021744 0.087 233.029541 2.208 234.037369 1.599 235.032852 0.111 235.039993 0.072 235.045212 5.409 236.031006 0.051 236.034988 0.057 236.038925 0.204 236.04187 0.167 236.047913 0.24 236.052963 28.737 236.064117 0.213 236.06691 0.215 236.070953 0.079 237.048508 0.059 245.029755 0.044 245.071274 0.205 246.037369 0.688 247.032684 0.973 247.044861 0.046 247.086655 0.053 248.040466 2.507 252.047913 0.05 259.032623 0.133 260.040405 1.065 261.026917 0.047 261.031769 0.104 261.041779 0.138 261.048187 16.540001 261.060883 0.089 261.064331 0.095 262.055969 1.239 262.997711 0.31 263.011505 0.252 263.018921 0.049 263.027954 0.056 263.033112 0.102 263.037903 0.111 263.04245 0.275 263.047241 0.739 263.050537 0.605 263.06369 100.0 263.076996 0.402 263.080292 0.76 263.084991 0.221 263.089722 0.174 263.093719 0.07 263.104187 0.059 263.115051 0.316 263.118073 0.049 263.122803 0.04 263.129791 0.421 263.148376 0.162 264.067047 0.084 349.100159 10.64 END IONS BEGIN IONS TITLE=CCMSLIB00010129965 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129965 SCANS=241 65.763512 0.228 65.767944 0.187 110.005951 0.222 128.016541 0.313 173.523819 0.199 173.527084 0.21 192.080566 0.216 196.021729 1.076 202.065338 0.373 203.073105 0.726 204.081009 0.515 219.092056 0.717 222.038177 0.172 223.04538 0.749 229.076294 17.648001 230.084061 2.787 231.091934 1.797 235.045334 0.31 236.053131 13.138 246.037476 0.554 248.040588 2.035 261.048248 18.877001 262.055878 2.259 262.997711 0.564 263.011078 0.459 263.063599 100.0 263.115051 0.576 263.129791 0.768 263.148376 0.296 349.100159 19.399 END IONS BEGIN IONS TITLE=CCMSLIB00010129966 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129966 SCANS=242 110.005951 0.421 128.016541 0.593 173.52356 0.377 192.080566 0.408 196.021729 2.038 202.065338 0.706 203.073105 1.374 204.081009 0.976 219.092056 1.357 222.038177 0.325 223.04538 1.419 229.076279 33.411999 230.084061 5.277 231.091934 3.401 235.045334 0.588 236.053131 24.872999 246.037476 1.049 248.040588 3.853 261.048309 35.738998 262.056 0.956 262.997803 0.69 263.011383 0.579 263.063843 100.0 263.116394 0.447 263.129852 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010129967 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129967 SCANS=243 65.763512 0.228 65.767944 0.187 173.524124 0.167 173.527084 0.21 229.077545 0.205 261.048065 5.183 262.055878 2.259 262.99765 0.564 263.010864 0.459 263.063446 100.0 263.114502 0.576 263.129761 0.768 263.148376 0.296 349.099945 8.744 END IONS BEGIN IONS TITLE=CCMSLIB00010129968 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129968 SCANS=244 261.04895 1.728 262.055847 3.063 263.063629 100.0 349.10022 67.459 END IONS BEGIN IONS TITLE=CCMSLIB00010129969 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129969 SCANS=245 110.005951 0.421 128.016541 0.593 192.080566 0.408 196.021729 2.038 202.065338 0.706 203.073105 1.374 204.081009 0.976 219.092056 1.357 222.038177 0.325 223.04538 1.419 229.076263 33.411999 230.084061 5.277 231.091934 3.401 235.045334 0.588 236.053131 24.872999 246.037476 1.049 248.040588 3.853 261.048279 35.738998 262.056 0.956 262.997803 0.69 263.011383 0.579 263.063812 100.0 263.116394 0.447 263.129852 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010129970 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129970 SCANS=246 65.763512 0.228 65.767944 0.187 173.524124 0.167 229.077545 0.205 261.048065 5.183 262.055878 2.259 262.99765 0.564 263.010864 0.459 263.063446 100.0 263.114502 0.576 263.129761 0.768 263.148376 0.296 349.099945 8.744 END IONS BEGIN IONS TITLE=CCMSLIB00010129971 PEPMASS=349.101 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=MCE-DRUG NAME=Verinurad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129971 SCANS=247 261.04895 1.728 262.055847 3.063 263.063599 100.0 349.100159 67.459 END IONS BEGIN IONS TITLE=CCMSLIB00010129977 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129977 SCANS=253 42.033882 0.127 56.049454 7.969 57.033466 2.837 58.065125 0.253 68.049438 0.44 70.060692 0.217 70.064995 100.0 70.068344 2.168 70.071686 1.963 70.073761 0.897 70.076439 0.514 74.059914 17.787001 74.062325 0.167 74.067131 0.266 75.043983 0.534 84.044243 0.668 98.059853 4.243 102.054825 0.156 116.07061 0.222 119.081459 1.419 126.054832 1.963 126.091339 0.384 127.08638 1.02 129.065796 0.51 130.049774 0.209 149.107147 0.129 149.71405 0.355 149.716263 0.652 153.102112 1.38 155.081421 1.616 167.118088 0.382 171.112778 34.137001 171.146851 0.281 173.517639 0.302 173.521347 0.127 173.523514 1.225 173.526596 0.404 176.118317 0.461 181.097153 1.089 195.112808 1.011 198.123703 1.499 199.107681 28.042 206.12886 0.572 216.134369 19.863001 222.123795 0.176 232.144608 0.568 234.123596 0.379 252.134598 0.381 278.150177 1.525 295.176819 0.62 296.160706 2.157 313.187042 9.029 353.182251 0.512 378.212372 0.222 379.197784 0.346 396.223694 0.651 397.208832 0.867 414.172485 0.218 414.234802 4.62 END IONS BEGIN IONS TITLE=CCMSLIB00010129978 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129978 SCANS=254 56.049248 1.602 57.03323 0.306 70.060692 0.217 70.064857 100.0 70.069252 2.168 70.071686 1.963 70.073761 0.897 70.076439 0.514 74.059761 12.158 74.067131 0.266 84.044189 0.668 98.059753 4.243 119.081429 1.198 126.054688 1.786 126.091522 0.287 127.086357 1.02 153.102051 1.38 155.081406 1.616 167.118347 0.382 171.112717 34.137001 171.146851 0.281 173.517639 0.302 173.523392 1.225 173.527161 0.404 181.097107 1.089 195.112793 1.011 198.123718 1.499 199.107635 28.042 206.12886 0.572 216.134338 19.863001 232.144287 0.322 234.123596 0.379 252.134644 0.381 278.150146 1.525 295.176849 0.62 296.160645 2.157 313.187073 9.029 353.182251 0.512 378.212372 0.222 379.197784 0.346 396.223694 0.651 397.208832 0.867 414.172485 0.218 414.234802 4.62 END IONS BEGIN IONS TITLE=CCMSLIB00010129979 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129979 SCANS=255 56.049248 1.602 57.03323 0.306 70.064812 100.0 70.069252 2.168 70.071686 1.963 70.073761 0.897 70.076439 0.514 74.059715 12.158 74.067131 0.266 84.044128 0.668 98.059723 4.243 119.081413 1.198 126.054672 1.786 126.091522 0.287 127.086266 1.02 153.102188 0.962 155.081406 0.445 167.118347 0.382 171.1129 6.288 173.523392 1.225 181.097092 0.456 195.113129 0.446 198.12413 0.348 199.10788 1.564 206.12886 0.572 216.134857 1.797 232.144287 0.322 234.123917 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010129980 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129980 SCANS=256 70.064987 77.597 74.059914 7.534 84.044327 0.795 98.059921 2.53 119.081406 2.725 126.054718 3.12 127.086411 2.946 153.101959 4.041 155.08136 4.733 171.11264 100.0 171.146851 0.825 173.517639 0.886 181.097015 3.191 195.112656 2.962 198.123627 3.093 199.107498 51.213001 216.13414 34.720001 234.123367 1.111 252.134109 1.115 278.149933 4.466 295.17691 1.817 296.160187 5.608 313.186798 26.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010129981 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129981 SCANS=257 70.060692 0.772 70.065056 23.518 74.060089 2.099 119.081543 1.028 127.086464 1.276 153.10202 1.483 155.081467 4.492 171.112808 74.207001 173.527161 1.44 181.097321 2.002 198.123672 5.346 199.107712 100.0 216.134399 70.834999 252.135635 0.734 278.150391 4.293 295.176758 1.207 296.161041 7.691 313.187317 32.196999 353.182251 1.827 378.212372 0.793 379.197784 1.232 396.223694 2.323 397.208832 3.092 414.172485 0.778 414.234802 16.474001 END IONS BEGIN IONS TITLE=CCMSLIB00010129982 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129982 SCANS=258 56.049248 1.602 57.03323 0.306 70.064812 100.0 70.069252 2.168 70.071686 1.963 70.073761 0.897 70.076439 0.514 74.059715 12.158 74.067131 0.266 84.044128 0.668 98.059723 4.243 119.081413 1.198 126.054672 1.786 126.091522 0.287 127.086266 1.02 153.102188 0.962 155.081406 0.445 167.118347 0.382 171.1129 6.288 181.097092 0.456 195.113129 0.446 198.12413 0.348 199.10788 1.564 206.12886 0.572 216.134857 1.797 232.144287 0.322 234.123917 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010129983 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129983 SCANS=259 70.064987 77.597 74.059914 7.534 84.044327 0.795 98.059921 2.53 119.081406 2.725 126.054718 3.12 127.086411 2.946 153.101959 4.041 155.08136 4.733 171.11264 100.0 171.146851 0.825 181.097015 3.191 195.112656 2.962 198.123627 3.093 199.107498 51.213001 216.13414 34.720001 234.123367 1.111 252.134109 1.115 278.149933 4.466 295.17691 1.817 296.160187 5.608 313.186798 26.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010129984 PEPMASS=414.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapastinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 INCHIAUX=GIBQQARAXHVEGD-BSOLPCOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129984 SCANS=260 70.060692 0.772 70.065056 23.518 74.060089 2.099 119.081543 1.028 127.086464 1.276 153.10202 1.483 155.081467 4.492 171.112808 74.207001 173.527161 1.44 181.097321 2.002 198.123672 5.346 199.107712 100.0 216.134399 70.834999 252.135635 0.734 278.150391 4.293 295.176758 1.207 296.161041 7.691 313.187317 32.196999 353.182251 1.827 378.212372 0.793 379.197784 1.232 396.223694 2.323 397.208832 3.092 414.172485 0.778 414.234802 16.474001 END IONS BEGIN IONS TITLE=CCMSLIB00010129985 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129985 SCANS=261 41.904766 0.398 41.906898 0.313 42.033897 0.156 45.016438 0.369 50.015102 0.199 51.022949 0.22 51.771423 0.265 51.773994 0.286 53.038628 0.147 54.033833 0.46 55.054195 0.613 57.069939 0.182 60.983936 0.278 63.022903 0.424 67.054222 0.209 74.015053 0.408 75.022873 0.375 76.030693 0.403 77.038445 0.825 79.054016 2.032 80.049294 2.925 87.022835 0.601 89.002609 0.2 89.038437 0.217 93.044777 0.144 95.049057 1.589 98.015015 0.869 99.022835 0.36 100.03064 0.259 102.010399 0.604 102.046356 0.196 105.044693 0.368 107.060349 0.167 108.080666 1.01 110.015045 0.446 111.022873 0.512 113.038528 0.148 115.005608 0.361 115.054176 0.408 116.0494 0.234 117.057175 0.199 122.015022 0.321 123.022865 0.215 124.030731 0.185 126.046356 0.303 128.049377 0.318 128.062012 0.245 129.021393 1.241 129.044571 1.414 130.029236 0.191 135.023041 0.179 135.091599 1.079 137.038513 0.228 138.046356 0.294 139.054199 0.661 140.049469 1.983 140.062027 0.141 141.057251 0.165 142.02919 6.19 144.057404 0.472 145.064713 0.532 146.060028 0.203 149.038483 0.223 149.706619 0.481 149.711334 0.274 149.713379 0.474 149.715607 1.091 149.718567 0.59 149.723709 0.224 149.731522 0.238 150.046356 4.269 151.054214 0.529 152.049591 0.18 152.062012 8.646 153.0569 0.563 153.069824 7.32 154.065063 0.475 155.037033 0.267 155.060226 0.366 156.0448 0.43 161.038589 0.424 162.046295 0.252 163.054245 4.128 164.049484 2.544 164.062073 1.508 165.044739 0.19 165.057373 0.503 165.069992 4.132 166.065018 0.662 166.078033 0.737 167.073074 2.219 168.057007 0.286 168.068268 0.365 169.064835 4.263 170.060089 0.429 171.05127 0.299 171.06842 10.125 173.514908 0.385 173.517426 0.363 173.522018 0.454 173.524338 0.528 173.527298 0.137 173.532669 0.425 174.046616 0.169 176.062134 0.622 177.057358 1.914 177.069885 0.175 178.06517 3.693 178.078018 2.194 179.060471 0.883 179.073135 8.027 179.085663 0.138 180.080917 43.286999 181.076157 0.545 183.068298 0.618 185.038712 0.743 186.033951 0.188 186.046509 0.398 187.041809 0.235 187.054306 1.714 188.049561 1.682 189.057388 1.138 189.069992 0.189 189.079025 1.732 190.044952 0.322 190.065201 15.458 191.060455 0.524 191.073029 7.141 192.068069 8.126 192.081009 9.31 192.101654 0.259 194.060211 0.562 195.091705 0.673 196.075882 6.191 198.046463 0.574 201.057495 0.153 203.07283 0.146 204.080948 0.218 205.076309 17.777 206.084167 29.576 206.098953 0.237 207.04657 0.398 207.091797 100.0 207.10321 0.177 207.109146 1.613 207.127167 0.619 207.137817 0.71 208.075989 2.562 209.08371 0.392 211.041733 0.258 212.049652 2.553 213.04483 0.176 213.057388 0.659 214.065323 4.905 215.060577 0.417 215.073273 0.238 216.081116 0.854 218.083908 0.528 219.091949 0.488 229.076202 0.248 231.092133 0.801 232.099792 0.418 233.107132 0.254 234.091293 0.171 235.098038 19.406 237.033981 0.275 240.068283 0.281 241.076218 4.198 242.084061 1.277 243.091873 0.785 253.108063 0.37 254.060806 0.426 257.09491 0.483 258.10257 4.339 259.08667 2.496 259.110016 0.253 267.079498 0.149 280.087158 0.138 281.095428 1.257 282.102936 0.859 294.079559 1.436 295.063477 0.246 297.113739 0.202 298.12085 0.4 324.149811 1.417 341.175995 5.874 342.159485 0.374 362.141541 2.331 365.152344 0.374 377.152771 17.805 380.150879 0.375 405.159271 17.65 423.169861 4.396 423.230682 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010129986 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129986 SCANS=262 41.904766 0.398 41.906898 0.313 45.016438 0.369 51.771423 0.265 51.773994 0.286 55.054111 0.568 77.038368 0.825 79.053993 2.032 80.049263 2.925 95.048981 1.383 102.010368 0.604 105.044701 0.368 108.080643 1.01 115.005608 0.361 129.021408 1.241 129.04454 1.414 135.091583 1.079 140.049545 1.593 142.029175 6.19 144.057434 0.472 151.054367 0.339 152.062103 2.625 153.055679 0.312 153.069824 7.32 154.064941 0.357 163.054306 1.185 165.070068 3.891 166.06485 0.662 166.07814 0.737 167.07309 2.219 168.068237 0.365 169.064941 1.496 171.05127 0.299 171.068451 10.125 173.514908 0.385 173.517426 0.363 173.532669 0.425 177.057266 0.529 178.065048 2.952 178.078369 2.194 179.073273 8.027 180.081009 43.286999 181.076172 0.545 183.068573 0.618 189.079025 1.732 190.044952 0.322 190.065353 13.302 191.073212 2.491 192.067825 8.126 192.081131 9.31 192.101654 0.259 194.060272 0.562 195.091705 0.673 196.075943 6.191 205.076416 17.777 206.084229 29.576 206.098953 0.237 207.04657 0.398 207.091812 100.0 207.109146 1.613 207.127167 0.619 207.137817 0.71 208.076065 2.562 214.065628 2.082 216.081238 0.854 219.092209 0.353 231.092545 0.595 235.098053 19.406 241.076477 1.892 242.084473 0.751 243.091873 0.785 253.108063 0.37 254.061066 0.319 258.102783 3.59 259.087006 1.358 281.096252 0.757 282.102966 0.859 294.07962 1.436 298.120056 0.236 324.149872 1.417 341.175995 5.874 342.159485 0.374 362.141449 2.331 365.152344 0.374 377.152771 17.805 380.150879 0.375 405.159271 17.65 423.169861 4.396 423.230682 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010129987 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129987 SCANS=263 55.054111 1.155 77.038368 1.677 79.053993 4.131 80.049263 5.948 95.048981 2.812 102.010368 1.228 105.044701 0.749 108.080643 2.054 115.00576 0.734 129.021408 2.524 129.04454 2.875 135.091583 2.193 140.049545 3.239 142.029175 12.585 144.057434 0.96 151.054367 0.69 152.062103 5.336 153.055679 0.635 153.069824 14.882 154.064941 0.726 163.054306 2.409 165.070068 7.91 166.06485 1.346 166.07814 1.499 167.07309 4.512 168.068237 0.742 169.064941 3.041 171.051331 0.589 171.068527 18.917 173.514908 0.782 173.533035 0.863 177.057266 1.076 178.065048 6.002 178.078491 4.46 179.073273 16.32 180.081009 88.007004 181.076172 1.108 190.044952 0.655 190.065369 27.045 191.073212 5.064 192.067825 16.52 192.081757 16.131001 194.060272 1.142 195.091553 0.643 196.075943 12.587 205.076416 36.143002 206.084244 60.131001 207.046631 0.673 207.09201 100.0 208.076065 5.208 214.065628 4.232 216.081238 1.737 219.091965 0.717 231.092545 1.21 241.076477 3.847 242.084473 1.527 243.091873 1.595 254.061066 0.648 258.102844 2.1 259.087189 2.761 281.096252 1.539 282.103638 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010129988 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129988 SCANS=264 41.904713 0.589 41.906864 0.464 45.016438 0.546 171.068558 9.229 173.517426 0.537 178.078339 0.654 183.068817 0.527 189.079208 2.079 192.080994 8.3 195.092072 0.434 207.046524 0.588 207.091919 100.0 235.098251 17.622 258.103149 2.031 282.102173 0.579 294.079865 1.661 324.150574 0.949 341.176361 5.49 362.142029 2.355 377.153168 26.344 405.159546 26.113001 423.170044 6.504 END IONS BEGIN IONS TITLE=CCMSLIB00010129989 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129989 SCANS=265 41.904846 0.276 41.906937 0.303 51.771423 0.265 51.773994 0.286 115.005409 0.27 171.051224 0.299 171.068298 10.125 173.532166 0.298 178.077896 0.552 180.080826 0.647 183.068436 0.618 189.078873 1.732 190.064896 0.294 192.080673 9.31 192.101654 0.259 195.091614 0.673 205.07634 0.296 206.083237 0.382 206.098953 0.237 207.091644 100.0 207.109146 1.613 207.127167 0.619 207.137817 0.71 219.092499 0.294 235.097931 19.406 253.108063 0.37 258.102631 3.59 259.086151 0.313 282.103088 0.859 294.079437 1.436 298.120056 0.236 324.149536 1.417 341.175751 5.874 342.159485 0.374 362.141052 2.331 365.152344 0.374 377.152344 17.021999 380.150879 0.375 405.158661 7.736 423.168945 0.964 423.230682 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010129990 PEPMASS=551.144 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=MCE-DRUG NAME=SAR125844 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1 INCHI=InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) INCHIAUX=ODIUNTQOXRXOIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129990 SCANS=266 42.033875 4.424 43.893646 0.707 43.896072 0.511 44.049519 3.674 45.033535 1.298 55.041683 0.236 56.049503 0.626 57.057278 0.247 58.065132 0.495 61.236408 0.455 68.049416 1.09 68.979347 7.711 70.028702 1.509 70.065086 15.541 71.060364 2.907 72.044342 0.986 84.08075 6.17 86.060013 1.401 86.096428 1.607 88.075699 1.333 95.990326 4.716 100.07563 0.555 111.091515 0.65 112.075706 2.696 113.071022 7.312 114.091331 97.432999 115.086639 1.024 123.035324 0.446 129.102371 2.294 131.117844 57.240002 133.044998 3.527 138.967209 2.373 139.086334 0.392 148.05603 0.75 149.017029 1.609 149.708344 0.282 149.713806 0.982 149.71698 1.644 150.024841 22.66 153.978226 0.851 157.067352 0.58 157.097198 100.0 159.047913 1.122 173.051361 10.433 173.521317 0.328 173.523483 1.04 173.525925 1.13 173.531219 0.758 174.996658 0.606 176.004486 2.703 176.027664 0.942 180.989212 38.612999 181.99704 5.319 187.05452 0.72 188.062424 1.418 189.017563 0.531 190.077896 0.532 192.989456 0.624 193.996841 0.862 195.999985 1.978 202.007843 0.462 205.984634 1.336 206.951736 0.506 206.968628 29.402 206.990891 1.873 207.976425 2.212 210.617798 0.542 215.073181 3.142 220.034546 0.48 221.979691 1.417 224.978653 0.378 245.029861 3.953 246.037277 1.17 247.045242 0.945 274.022675 0.396 395.054626 34.486 421.033905 10.428 551.143311 17.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010129991 PEPMASS=551.144 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=MCE-DRUG NAME=SAR125844 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1 INCHI=InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) INCHIAUX=ODIUNTQOXRXOIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129991 SCANS=267 42.033962 0.692 43.893646 0.707 43.896072 0.511 44.04958 0.78 45.033581 0.633 56.049618 0.385 58.065159 0.495 61.236408 0.455 68.049423 1.09 68.979347 7.711 70.028717 0.918 70.065125 15.541 71.060379 2.907 72.044342 0.986 84.080811 6.17 86.060028 1.401 86.096474 1.607 88.075768 1.333 95.990326 4.716 100.075615 0.555 111.091515 0.65 112.075714 2.696 113.071053 7.312 114.0914 97.432999 115.086662 1.024 123.035324 0.446 129.102402 2.294 131.117844 57.240002 133.044998 3.527 138.967209 2.373 139.086334 0.392 148.05603 0.75 149.017029 1.609 150.024841 22.66 153.978226 0.851 157.067352 0.58 157.097229 100.0 159.047913 1.122 173.051361 10.433 173.5233 0.953 173.526779 1.13 173.531219 0.758 174.996658 0.606 176.004486 2.703 176.027664 0.942 180.989212 38.612999 181.99704 5.319 187.05452 0.72 188.062424 1.418 189.017563 0.531 190.077896 0.532 192.989456 0.624 193.996841 0.862 195.999985 1.978 202.007843 0.462 205.984634 1.336 206.951736 0.506 206.968628 29.402 206.990891 1.873 207.976425 2.212 210.617798 0.542 215.073181 3.142 220.034546 0.48 221.979691 1.417 224.978653 0.378 245.029861 3.953 246.037277 1.17 247.045242 0.945 274.022675 0.396 395.054626 34.486 421.033905 10.428 551.143311 17.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010129992 PEPMASS=551.144 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=MCE-DRUG NAME=SAR125844 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1 INCHI=InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) INCHIAUX=ODIUNTQOXRXOIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129992 SCANS=268 42.033962 0.692 44.04958 0.78 45.033581 0.633 56.049618 0.385 58.065159 0.495 68.049423 1.09 68.979347 7.711 70.028717 0.918 70.065125 15.541 71.060379 2.907 72.044342 0.986 84.080811 6.17 86.060028 1.401 86.096474 1.607 88.075768 1.333 95.990326 4.716 100.075615 0.555 111.091515 0.65 112.075714 2.696 113.071053 7.312 114.091408 97.432999 115.086662 1.024 123.035324 0.446 129.102402 2.294 131.118027 5.336 133.044998 3.527 138.967209 2.373 139.086334 0.392 148.05603 0.75 149.017029 1.609 150.024841 22.66 153.978226 0.851 157.067352 0.58 157.097351 100.0 159.047913 1.122 173.051361 10.433 173.5233 0.953 174.996658 0.606 176.004486 2.703 176.027664 0.942 180.989212 38.612999 181.99704 5.319 187.05452 0.72 188.062424 1.418 189.017563 0.531 190.077896 0.532 192.989456 0.624 193.996841 0.862 195.999985 1.978 202.007843 0.462 205.984634 1.336 206.951736 0.506 206.968628 29.402 206.990891 1.873 207.976425 2.212 215.073181 3.142 220.034546 0.48 221.979691 1.417 224.978653 0.378 245.029861 3.953 246.037277 1.17 247.045242 0.945 274.022675 0.396 395.055115 7.557 421.034149 4.668 END IONS BEGIN IONS TITLE=CCMSLIB00010129993 PEPMASS=551.144 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=MCE-DRUG NAME=SAR125844 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1 INCHI=InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) INCHIAUX=ODIUNTQOXRXOIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129993 SCANS=269 43.893665 1.452 43.896114 1.05 61.236408 0.934 114.091263 4.34 131.117828 94.517998 157.097137 100.0 173.531219 1.557 210.617798 1.113 395.054565 70.809998 421.033966 21.412001 551.14325 36.729 END IONS BEGIN IONS TITLE=CCMSLIB00010129994 PEPMASS=551.144 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=MCE-DRUG NAME=SAR125844 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1 INCHI=InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) INCHIAUX=ODIUNTQOXRXOIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129994 SCANS=270 43.893623 0.726 43.896027 0.535 114.091324 5.607 131.117844 61.279999 157.097153 100.0 173.526779 1.209 395.054596 34.764999 421.033722 10.916 551.143738 4.002 END IONS BEGIN IONS TITLE=CCMSLIB00010129995 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129995 SCANS=271 42.013519 1.774 42.015816 2.039 69.04438 1.32 86.059631 1.613 92.049286 0.95 105.044289 1.353 106.039658 1.66 107.059975 1.142 117.044525 1.191 119.059891 2.208 130.039505 2.134 132.055344 2.81 134.070953 2.517 142.03978 2.773 144.055267 2.938 146.070984 3.26 149.709717 1.873 149.713745 2.812 149.715805 2.627 149.717804 2.653 149.722015 1.676 149.723831 0.932 157.050354 4.435 158.058075 1.057 158.071228 1.09 159.066238 5.486 160.050201 4.12 169.050629 2.98 170.072311 0.987 171.066437 2.739 172.061295 1.209 172.074188 3.723 173.082153 1.605 173.516891 0.967 173.519089 1.243 173.521957 1.294 173.524338 1.1 173.525955 1.733 173.529861 1.001 173.53183 0.965 174.076675 1.086 178.097672 2.91 183.066971 1.602 184.061539 10.488 185.045486 1.807 185.082184 3.975 186.077301 11.576 187.097733 4.088 188.09288 2.438 189.100677 9.527 194.04686 1.106 195.066437 1.638 196.074158 1.907 197.082306 1.193 198.077042 1.601 199.098114 0.955 200.09285 3.07 201.088226 1.011 202.071365 1.029 210.077484 1.799 210.089935 0.975 211.072739 9.162 212.056717 1.694 212.093063 3.735 213.088394 4.31 214.093567 1.225 214.096268 22.754 214.108658 9.647 215.10405 5.145 216.112167 1.954 225.088318 2.021 226.108307 4.652 227.103912 19.285 228.099655 1.502 229.083145 6.215 229.106873 1.632 229.118149 1.934 231.098526 1.999 231.124069 1.076 237.088196 1.254 240.09935 3.154 240.125305 1.232 241.118179 4.651 242.115234 16.65 243.098526 2.68 244.107758 1.8 251.104904 1.148 252.099167 3.346 254.114731 75.788002 254.137665 1.116 255.122375 9.992 256.129852 11.483 257.128082 1.198 258.134796 40.126999 266.115265 0.989 268.130432 26.913 269.113831 1.049 269.138245 6.661 271.130646 0.952 272.138062 11.646 280.130981 0.975 283.13028 1.173 284.126709 1.042 298.141113 84.184998 298.181427 1.044 299.148956 64.662003 300.117554 0.92 300.15686 31.652 378.133575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129996 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129996 SCANS=272 42.013519 1.774 42.015816 2.039 86.059639 1.613 146.071228 0.947 149.714828 2.042 171.066299 1.102 172.07399 3.723 173.081848 1.212 173.519653 1.206 173.526382 1.733 178.097488 2.91 185.08252 0.967 186.077225 5.293 187.097916 1.911 188.092957 1.541 189.100601 9.527 199.098114 0.955 200.09285 2.445 210.089935 0.975 212.093002 3.735 213.08815 4.31 214.096313 22.754 215.103867 5.145 216.112167 1.954 225.086929 0.893 226.108307 4.652 227.104004 19.285 228.099747 1.502 229.082611 1.057 229.106873 1.632 229.118149 1.934 231.098618 1.999 231.124908 1.046 240.099304 3.154 240.125305 1.232 241.117889 4.651 242.11528 16.65 243.098526 2.68 244.107758 1.8 251.104904 1.148 254.114685 75.464996 255.122314 9.992 256.129822 11.483 257.128082 1.198 258.134735 33.789001 268.130341 26.913 269.138245 6.661 271.130646 0.952 272.138092 11.646 280.131531 0.903 283.13028 1.173 284.126709 1.042 298.141144 84.184998 299.148926 64.662003 300.156799 31.652 378.133575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129997 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129997 SCANS=273 42.013519 1.774 42.015816 2.039 149.714828 2.042 173.526382 1.733 299.148743 20.518999 300.156433 6.506 378.133575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010129998 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129998 SCANS=274 86.059639 1.916 146.071228 1.125 171.066299 1.309 172.07399 4.423 173.081848 1.439 173.519165 1.19 178.097321 3.457 185.08252 1.149 186.077225 6.288 187.097916 2.27 188.092957 1.83 189.100586 11.316 199.098114 1.134 200.09285 2.904 212.093002 4.437 213.08815 5.119 214.096405 27.028 215.103867 6.111 216.112167 2.321 225.086929 1.06 226.108307 5.526 227.103943 22.908001 228.099472 1.738 229.082611 1.256 229.118149 2.297 231.098618 2.375 231.124908 1.243 240.099075 3.746 240.125305 1.463 241.117706 5.525 242.115173 19.778 243.098663 3.183 244.10849 2.138 251.104904 1.364 254.114685 89.641998 255.122314 3.042 256.12973 13.64 258.134735 40.137001 268.130371 31.969 269.138702 1.236 271.130646 1.131 272.138123 5.424 280.131531 1.072 298.141144 100.0 299.148682 7.142 300.157074 8.262 END IONS BEGIN IONS TITLE=CCMSLIB00010129999 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010129999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010129999 SCANS=275 173.520065 1.507 178.098007 1.187 189.100647 2.817 210.089935 1.219 214.09613 13.685 227.10434 4.74 228.100021 1.876 229.106873 2.039 240.099747 2.059 241.118347 2.469 242.115402 18.145 243.098236 1.512 244.106964 2.078 254.1147 33.403 255.122314 12.485 256.130066 5.836 257.128082 1.497 258.134735 36.779999 268.13031 27.799 269.138184 8.323 272.138062 14.552 283.13028 1.466 284.126709 1.302 298.141174 100.0 299.149017 80.794998 300.15683 39.549999 378.133942 4.782 END IONS BEGIN IONS TITLE=CCMSLIB00010130000 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130000 SCANS=276 42.033695 0.303 45.033379 0.343 47.355473 0.29 47.358288 0.335 53.03838 0.184 71.026016 0.214 71.030746 0.241 79.053947 1.192 81.069626 8.626 81.074883 0.133 104.049072 0.163 118.064766 0.176 122.034668 0.244 128.049072 0.173 130.06485 0.145 131.060089 0.143 132.044083 0.496 140.049637 0.126 143.060013 0.288 143.106369 0.53 145.075638 0.48 146.05983 0.836 149.706131 0.128 149.70903 0.248 149.712646 0.393 149.716919 0.455 149.719742 0.348 149.722534 0.262 153.044678 0.159 155.059998 0.597 156.055084 0.187 156.068192 0.181 157.039215 0.149 157.05072 0.723 157.075638 0.135 158.046982 0.194 159.054703 0.139 160.074417 0.163 161.083252 0.128 167.060577 0.174 168.055008 0.154 169.07608 0.352 170.071121 0.652 171.054993 0.358 171.079071 0.326 172.086853 0.218 173.070786 0.793 173.516617 0.143 173.520981 0.244 173.524933 0.205 173.528427 0.192 174.052292 0.138 174.066208 0.185 175.061951 0.191 180.055435 0.58 181.050919 0.125 181.063293 1.061 182.034637 0.25 182.071869 0.198 183.067001 0.222 184.050522 0.21 184.087067 0.27 185.082047 0.448 186.089844 0.791 187.097504 0.343 188.082031 0.221 189.07695 1.783 194.071823 0.353 195.066299 0.33 196.050385 0.16 196.073807 0.369 196.087067 0.304 197.08194 0.708 198.066055 0.516 198.089569 0.235 199.07402 0.308 199.097565 0.317 200.081528 0.425 200.083984 0.148 201.064606 0.429 201.077026 1.139 203.056137 0.239 206.058838 0.181 207.065872 0.199 208.0504 0.342 209.046066 0.258 209.058487 0.312 209.081955 0.17 210.066345 0.486 211.09787 0.385 212.082535 0.178 212.092987 0.472 213.077011 0.395 213.100937 1.124 213.113846 0.25 214.084991 2.141 215.092743 5.918 216.088043 1.793 221.066803 0.671 223.061356 0.26 223.085449 0.612 224.069412 0.445 224.08075 0.122 224.083664 0.338 224.092758 0.424 225.076828 0.743 226.072296 2.917 227.092865 2.395 228.124481 0.253 229.107651 0.188 230.103668 0.246 235.061951 0.547 238.108719 1.204 239.092896 1.803 239.118668 0.112 240.08786 2.65 240.123413 0.227 241.068024 0.141 241.095871 7.987 242.093277 0.331 243.087769 1.051 251.08049 0.489 252.087997 6.678 253.071823 0.862 254.103333 0.19 255.087708 0.287 256.08783 0.145 256.119232 4.695 256.150574 0.145 266.103485 2.273 267.087524 0.343 268.083008 1.818 269.090729 22.832001 284.039642 0.6 284.057434 0.209 284.086853 0.569 284.114197 100.0 284.172607 0.702 284.187897 0.766 284.21048 0.258 284.228973 0.132 285.116547 0.242 328.140381 0.361 364.17572 0.325 426.213623 15.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130001 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130001 SCANS=277 45.033379 0.343 47.355473 0.29 47.358288 0.335 53.03838 0.184 71.026016 0.214 71.030746 0.241 79.053947 1.192 81.069626 8.626 81.074883 0.133 122.034668 0.244 132.044159 0.252 143.106369 0.53 146.060074 0.152 149.714142 0.263 157.050735 0.723 170.071365 0.134 172.086456 0.218 173.07077 0.45 173.517136 0.143 173.521484 0.193 173.524414 0.203 175.061432 0.161 181.06337 0.238 183.066345 0.222 187.097717 0.338 188.082062 0.221 189.076965 1.783 196.087067 0.304 197.081879 0.708 198.066086 0.172 198.089676 0.188 199.097504 0.19 200.08168 0.425 201.064575 0.429 201.077896 0.427 209.058792 0.158 210.067337 0.141 211.098083 0.385 212.082535 0.178 213.113846 0.25 214.08522 1.043 215.092819 5.918 216.088089 1.793 221.067032 0.671 223.085739 0.445 224.083664 0.338 225.076767 0.743 226.072525 2.367 227.092911 2.395 228.124969 0.253 229.107651 0.188 230.103668 0.246 235.062881 0.17 238.108826 1.204 239.093002 1.803 240.088013 1.025 240.123337 0.227 241.096252 7.987 242.093735 0.331 243.087845 1.051 251.080383 0.489 252.088043 6.678 253.072067 0.862 254.103333 0.19 255.087692 0.287 256.08783 0.145 256.119415 4.695 256.150574 0.145 266.103638 2.273 267.087677 0.343 268.083221 1.818 269.090912 22.832001 284.039642 0.6 284.057434 0.209 284.086853 0.569 284.114227 100.0 284.172607 0.702 284.187836 0.766 284.21048 0.258 284.228973 0.132 285.116547 0.242 328.140381 0.361 364.17572 0.325 426.213623 15.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130002 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130002 SCANS=278 45.033337 0.937 53.03838 0.504 79.053902 3.259 81.069557 23.584999 81.074883 0.363 122.034668 0.668 132.044159 0.689 146.060074 0.414 157.050735 1.976 170.071365 0.367 172.086456 0.595 173.07077 1.23 173.521317 0.374 175.061432 0.44 181.06337 0.651 183.066345 0.607 187.097717 0.923 188.082062 0.604 189.076965 4.876 196.087067 0.832 197.081879 1.936 198.066086 0.469 198.089676 0.515 199.097504 0.519 200.08168 1.163 201.064575 1.172 201.077896 1.168 209.058792 0.433 210.067337 0.385 211.098083 1.052 212.082535 0.488 213.113846 0.683 214.08522 2.851 215.092819 16.181999 216.088089 4.902 221.067032 1.836 223.085739 1.218 224.083664 0.925 225.076767 2.032 226.072525 6.473 227.092911 6.549 228.124969 0.69 229.107651 0.515 230.103668 0.671 235.062881 0.466 238.108826 3.291 239.093002 4.93 240.088013 2.804 240.123337 0.62 241.096252 21.836 242.093735 0.905 243.087845 2.873 251.080383 1.336 252.088043 18.259001 253.072067 2.356 254.103333 0.518 255.087692 0.783 256.08783 0.397 256.119415 12.837 256.150574 0.395 266.103638 6.215 267.087677 0.937 268.083221 4.972 269.090912 62.424999 284.040222 0.663 284.057434 0.573 284.086853 1.555 284.114532 100.0 284.187775 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010130003 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130003 SCANS=279 45.033447 0.213 71.025818 0.214 71.030746 0.241 79.054314 0.14 81.06971 7.433 143.106339 0.22 173.517136 0.143 173.524414 0.203 269.091339 0.436 284.039429 0.6 284.114075 100.0 284.172607 0.702 284.187592 0.766 284.21048 0.258 284.228973 0.132 285.116547 0.242 328.140228 0.361 364.175781 0.228 426.212982 2.361 END IONS BEGIN IONS TITLE=CCMSLIB00010130004 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130004 SCANS=280 47.355473 0.59 47.358288 0.682 71.026337 0.267 81.069611 6.079 143.106384 1.08 149.714142 0.536 173.521606 0.392 284.114288 100.0 284.188416 0.657 328.140564 0.544 364.175659 0.661 426.213715 32.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010130005 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130005 SCANS=281 45.033337 0.937 53.03838 0.504 79.053902 3.259 81.069557 23.584999 81.074883 0.363 122.034668 0.668 132.044159 0.689 146.060074 0.414 157.050735 1.976 170.071365 0.367 172.086456 0.595 173.07077 1.23 173.521317 0.374 175.061432 0.44 181.06337 0.651 183.066345 0.607 187.097717 0.923 188.082062 0.604 189.076965 4.876 196.087067 0.832 197.081879 1.936 198.066086 0.469 198.089676 0.515 199.097504 0.519 200.08168 1.163 201.064575 1.172 201.077896 1.168 209.058792 0.433 210.067337 0.385 211.098083 1.052 212.082535 0.488 213.113846 0.683 214.08522 2.851 215.092819 16.181999 216.088089 4.902 221.067032 1.836 223.085739 1.218 224.083664 0.925 225.076767 2.032 226.072525 6.473 227.092911 6.549 228.124969 0.69 229.107651 0.515 230.103668 0.671 235.062881 0.466 238.108826 3.291 239.093002 4.93 240.088013 2.804 240.123337 0.62 241.096252 21.836 242.093735 0.905 243.087845 2.873 251.080383 1.336 252.088043 18.259001 253.072067 2.356 254.103333 0.518 255.087692 0.783 256.08783 0.397 256.119415 12.837 256.150574 0.395 266.103638 6.215 267.087677 0.937 268.083221 4.972 269.090912 62.424999 284.040222 0.663 284.057434 0.573 284.086853 1.555 284.114532 100.0 284.187775 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010130006 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130006 SCANS=282 45.033447 0.213 71.025818 0.214 71.030746 0.241 79.054314 0.14 81.06971 7.433 143.106339 0.22 173.524414 0.203 269.091339 0.436 284.039429 0.6 284.114075 100.0 284.172607 0.702 284.187592 0.766 284.21048 0.258 284.228973 0.132 285.116547 0.242 328.140228 0.361 364.175781 0.228 426.212982 2.361 END IONS BEGIN IONS TITLE=CCMSLIB00010130007 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130007 SCANS=283 47.355473 0.59 47.358288 0.682 71.026337 0.267 81.069611 6.079 143.106384 1.08 149.714951 0.375 173.520676 0.347 284.114288 100.0 284.188416 0.657 328.140564 0.544 364.175659 0.661 426.213715 32.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010130008 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130008 SCANS=284 50.015064 0.551 51.022743 1.504 53.038307 0.98 54.018959 0.48 54.022163 0.76 68.049187 1.094 77.038231 4.376 91.053955 0.547 95.048767 15.956 96.05542 0.502 105.033089 100.0 105.045471 3.269 105.050278 0.861 116.036484 0.534 118.052361 0.606 119.048798 0.543 119.060036 0.446 144.05545 0.961 145.039566 0.46 146.047058 1.941 146.05954 0.454 146.071106 0.662 148.075226 0.665 149.697983 0.463 149.705704 0.615 149.710449 1.529 149.716324 2.218 149.720032 1.57 149.724884 0.627 157.062988 0.479 163.049789 0.535 171.066589 1.678 172.050507 1.403 172.074493 0.599 173.058334 0.434 173.517807 0.699 173.52301 0.988 173.52681 0.899 173.53035 0.641 174.042313 1.975 174.065872 1.568 174.091553 1.312 177.053146 0.61 186.053696 0.741 189.029526 0.545 190.060822 0.489 191.044968 4.04 193.060547 1.825 199.048965 0.997 199.062424 1.075 200.045319 6.244 200.068604 1.06 201.076721 1.552 202.060883 1.373 203.117661 0.556 211.08519 2.479 212.093124 7.072 213.076965 1.254 215.056229 1.457 215.092606 0.796 217.071518 0.76 218.056519 1.056 225.064468 1.027 226.072525 1.09 227.056168 3.2 227.080399 8.357 228.064026 1.018 228.088348 0.883 229.072006 1.737 231.052841 0.46 231.088654 0.493 238.073105 0.57 240.087997 21.000999 241.071854 2.912 241.096298 0.768 242.067612 1.175 242.103561 1.785 243.087769 0.86 253.059296 2.166 254.067596 0.74 255.074982 0.613 256.082886 2.306 261.097809 0.523 268.082947 49.993 270.098572 9.58 271.070038 6.644 486.188141 29.606001 END IONS BEGIN IONS TITLE=CCMSLIB00010130009 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130009 SCANS=285 50.015064 0.551 51.022743 1.504 53.038307 0.98 54.018959 0.48 54.022163 0.76 68.049187 1.094 77.038231 4.376 91.053955 0.547 95.048767 15.956 96.05542 0.502 105.033089 100.0 105.045471 3.269 105.050278 0.861 116.036484 0.534 118.052361 0.606 119.048798 0.543 119.060036 0.446 144.05545 0.961 145.039566 0.46 146.047058 1.941 146.05954 0.454 146.071106 0.662 148.075226 0.665 149.718826 0.851 157.062988 0.479 163.049789 0.535 171.066589 1.678 172.050507 1.403 172.074493 0.599 173.058334 0.434 173.518677 0.699 173.523193 0.988 173.527557 0.899 173.530411 0.641 174.042313 1.975 174.065872 1.568 174.091553 1.312 177.053146 0.61 186.053696 0.741 189.029526 0.545 190.060822 0.489 191.044968 4.04 193.060547 1.825 199.048965 0.997 199.062424 1.075 200.045319 6.244 200.068604 1.06 201.076721 1.552 202.060883 1.373 203.117661 0.556 211.08519 2.479 212.093124 7.072 213.076965 1.254 215.056229 1.457 215.092606 0.796 217.071518 0.76 218.056519 1.056 225.064468 1.027 226.072525 1.09 227.056168 3.2 227.080399 8.357 228.064026 1.018 228.088348 0.883 229.072006 1.737 231.052841 0.46 231.088654 0.493 238.073105 0.57 240.087997 21.000999 241.071854 2.912 241.096298 0.768 242.067612 1.175 242.103561 1.785 243.087769 0.86 253.059296 2.166 254.067596 0.74 255.074982 0.613 256.082886 2.306 261.097809 0.523 268.082947 49.993 270.098572 9.58 271.070038 6.644 486.18808 29.606001 END IONS BEGIN IONS TITLE=CCMSLIB00010130010 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130010 SCANS=286 50.015064 0.551 51.022743 1.504 53.038307 0.98 68.049187 1.094 77.038231 4.376 91.053955 0.547 95.048767 15.956 96.05542 0.502 105.033089 100.0 105.045471 3.269 105.050278 0.861 116.036484 0.534 118.052361 0.606 119.048798 0.543 119.060036 0.446 144.05545 0.961 145.039566 0.46 146.047058 1.941 146.05954 0.454 146.071106 0.662 148.075226 0.665 157.062988 0.479 163.049789 0.535 171.066589 1.678 172.050507 1.403 172.074493 0.599 173.058334 0.434 173.518677 0.699 173.52301 0.988 173.526993 0.899 174.042313 1.975 174.065872 1.568 174.091553 1.312 177.053146 0.61 186.053696 0.741 189.029526 0.545 190.060822 0.489 191.044968 4.04 193.060547 1.825 199.048965 0.997 199.062424 1.075 200.045319 6.244 200.068604 1.06 201.076721 1.552 202.060883 1.373 203.117661 0.556 211.08519 2.479 212.093124 7.072 213.076965 1.254 215.056229 1.457 215.092606 0.796 217.071518 0.76 218.056519 1.056 225.064468 1.027 226.072525 1.09 227.056168 3.2 227.080399 8.357 228.064026 1.018 228.088348 0.883 229.072006 1.737 231.052841 0.46 231.088654 0.493 238.073105 0.57 240.087997 21.000999 241.071854 2.912 241.096298 0.768 242.067612 1.175 242.103561 1.785 243.087769 0.86 253.059296 2.166 254.067596 0.74 255.074982 0.613 256.082886 2.306 261.097809 0.523 268.082947 49.993 270.098572 9.58 271.070038 6.644 486.188538 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010130011 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130011 SCANS=287 54.018951 1.456 54.022156 2.566 173.52359 2.635 173.530411 2.166 486.188049 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130012 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130012 SCANS=288 54.018967 1.874 54.022175 2.702 149.718826 3.319 173.523071 3.58 173.528214 3.029 486.188141 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130013 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130013 SCANS=289 50.015064 0.551 51.022736 1.504 53.038307 0.98 68.049202 1.094 77.038246 4.376 91.053955 0.547 95.04879 15.956 96.05542 0.502 105.033134 100.0 105.045555 3.269 105.050278 0.861 116.036484 0.534 118.052361 0.606 119.048798 0.543 119.060036 0.446 144.05545 0.961 145.039566 0.46 146.047119 1.941 146.05954 0.454 146.071106 0.662 148.075226 0.665 157.062988 0.479 163.049789 0.535 171.066483 1.678 172.050507 1.403 172.074493 0.599 173.058334 0.434 173.526993 0.899 174.042404 1.975 174.065872 1.568 174.091553 1.312 177.053146 0.61 186.053696 0.741 189.029526 0.545 190.060822 0.489 191.045044 4.04 193.060532 1.825 199.048965 0.997 199.062424 1.075 200.04538 6.244 200.068604 1.06 201.076584 1.552 202.060745 1.373 203.117661 0.556 211.085205 2.479 212.09317 7.072 213.077393 1.254 215.056427 1.457 215.092606 0.796 217.071518 0.76 218.056519 1.056 225.064468 1.027 226.072525 1.09 227.056183 3.2 227.080475 8.357 228.064026 1.018 228.088348 0.883 229.072006 1.737 231.052841 0.46 231.088654 0.493 238.073105 0.57 240.088089 21.000999 241.071899 2.912 241.096298 0.768 242.067612 1.175 242.103699 1.785 243.087769 0.86 253.059525 2.166 254.067596 0.74 255.074982 0.613 256.082886 2.306 261.097809 0.523 268.083008 49.993 270.098602 9.58 271.07019 6.644 486.188538 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010130014 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130014 SCANS=290 54.018951 1.456 54.022156 2.566 173.529984 2.166 486.187988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130015 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130015 SCANS=291 54.018967 1.874 54.022175 2.702 149.718826 3.319 173.528229 3.029 486.18808 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130016 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130016 SCANS=292 42.033871 0.529 43.029102 26.351999 43.032455 0.437 50.015133 0.59 51.022957 1.182 53.002213 1.443 57.013542 0.391 59.029167 0.409 63.022938 0.96 64.018166 0.263 65.038559 2.682 66.033813 0.673 69.013451 1.488 70.065132 0.237 71.029099 0.518 74.015045 9.944 75.022881 38.044998 75.025352 0.347 76.018112 0.188 79.017815 0.182 81.013481 0.572 81.033424 0.135 83.029144 0.295 84.983887 0.594 85.044785 0.221 86.015045 0.297 87.022903 1.749 89.038551 0.665 90.033752 0.813 91.041542 0.274 92.049408 0.181 93.033463 0.737 94.021332 0.146 95.029114 5.969 96.037025 0.234 96.983963 0.291 98.015076 0.516 98.999557 0.593 99.022858 0.236 102.010468 0.424 102.033798 0.666 103.041656 0.194 104.049477 0.48 105.013512 0.469 106.086311 0.366 107.029137 0.653 108.983971 0.132 109.044754 0.468 110.015083 0.664 111.022911 1.159 111.044029 0.84 112.018158 0.183 113.025925 0.376 113.037407 0.152 113.039627 23.997999 113.04174 0.332 113.044312 0.19 114.033844 0.211 115.054245 0.168 117.044731 0.254 119.999435 0.17 120.036995 0.611 120.044327 1.224 121.007233 0.301 122.015076 1.152 122.034767 0.553 122.039993 88.385002 122.044228 0.84 122.046745 0.303 122.049339 0.127 122.060417 0.343 122.999504 0.136 123.022888 0.565 123.035248 17.73 123.037506 0.219 123.047813 2.638 124.032356 0.131 126.01046 2.271 129.013519 0.329 129.044693 0.239 130.039948 1.622 130.052429 0.257 131.02916 0.578 131.060516 0.262 133.0448 2.228 134.015121 0.251 135.022903 0.283 135.055527 0.386 137.038589 0.631 138.010483 0.181 138.046326 0.149 139.054169 0.152 140.036926 0.515 140.049484 0.691 144.037003 1.399 145.044662 0.178 146.015091 0.135 146.023346 0.261 146.052567 2.107 147.035355 0.54 149.038574 0.396 149.05072 0.29 149.699051 0.143 149.707108 0.398 149.711166 0.301 149.713318 0.462 149.715866 0.665 149.718613 0.535 149.720612 0.182 149.723022 0.179 149.731003 0.306 150.046432 1.491 151.018341 0.184 152.062027 0.161 153.01358 0.154 153.021439 2.602 155.029068 0.45 156.036942 0.175 157.044815 2.881 157.063324 0.174 158.040054 0.838 158.052719 0.175 159.060486 0.297 161.038605 3.682 162.03389 0.188 162.046448 2.377 163.054276 9.332 164.049545 0.981 164.062164 0.295 165.021317 0.142 167.037216 1.364 168.037079 1.526 169.044937 0.241 169.064865 0.333 170.04007 1.61 170.052719 16.544001 171.047913 0.323 171.060486 0.278 173.518707 0.507 173.522339 0.522 173.524933 0.644 175.041748 0.17 176.01355 0.285 177.057327 0.868 178.039825 0.262 178.065063 0.166 179.029297 0.673 180.037125 1.055 181.044907 6.877 182.040176 0.998 182.052765 3.531 183.048157 0.267 183.055634 0.154 183.060547 31.584 183.070023 0.198 184.055862 1.251 184.068405 0.23 185.063812 0.931 186.033997 0.236 186.047638 0.386 187.041779 0.388 187.055435 0.404 187.08609 0.277 188.049545 4.21 189.057373 1.72 190.06517 15.38 191.072861 0.342 192.032318 11.069 193.052216 0.233 194.0401 0.151 194.060181 0.156 195.047958 4.386 196.055679 0.498 197.063461 0.302 198.071548 1.179 199.080276 0.224 201.070984 0.244 208.055939 8.858 209.063751 4.016 210.071548 6.762 211.06662 0.171 211.079437 1.67 219.03746 0.129 224.074966 0.648 225.082733 2.323 226.0905 2.87 228.082031 1.877 236.074722 0.552 245.040497 0.244 246.036118 0.595 246.048218 41.033001 246.063049 0.267 246.077438 0.293 261.059692 0.459 271.042633 0.346 271.071472 1.044 275.063293 0.383 315.990356 0.655 316.076111 100.0 316.145142 0.485 316.163147 0.638 316.321075 0.846 END IONS BEGIN IONS TITLE=CCMSLIB00010130017 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130017 SCANS=293 43.029102 26.351999 43.032455 0.437 70.065132 0.237 90.033691 0.297 104.049477 0.48 106.086311 0.366 109.044746 0.468 113.03968 0.634 117.044731 0.254 122.040009 44.661999 122.060417 0.343 123.035545 0.704 123.047813 2.638 126.010529 1.336 131.060516 0.262 135.055527 0.386 146.023346 0.261 146.052414 0.343 147.035355 0.54 149.05072 0.29 153.021439 2.602 167.037216 1.364 170.03981 0.256 170.052948 6.028 171.060486 0.278 173.518707 0.507 173.521484 0.522 182.053406 0.348 183.060715 11.274 184.056229 0.635 185.064117 0.931 187.08609 0.277 190.065384 5.33 192.03244 4.375 195.048294 1.371 198.071716 1.157 199.080276 0.224 208.056213 2.507 209.063828 2.51 210.071686 3.182 211.079529 1.67 224.074966 0.648 225.082733 2.323 226.0905 2.87 228.082077 0.761 236.074722 0.552 246.048355 39.368 246.077438 0.293 261.059692 0.459 271.042633 0.346 271.071472 1.044 275.063293 0.383 315.990356 0.655 316.076111 100.0 316.145142 0.485 316.163147 0.638 316.321075 0.846 END IONS BEGIN IONS TITLE=CCMSLIB00010130018 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130018 SCANS=294 43.029083 59.002998 43.032455 0.979 70.065132 0.531 90.033691 0.666 104.049477 1.075 109.044746 1.049 113.03968 1.42 117.044731 0.568 122.040016 100.0 122.060417 0.767 123.035545 1.576 123.047821 5.212 126.01046 2.992 131.060516 0.586 135.055527 0.865 146.023346 0.584 146.052414 0.767 147.035416 1.209 149.05072 0.649 153.02153 4.124 167.037186 0.929 170.03981 0.573 170.052948 13.497 171.060486 0.623 173.518707 1.134 182.053406 0.778 183.060745 25.243999 184.056229 1.422 185.064056 2.085 190.06543 11.933 192.032532 6.286 195.048309 3.069 198.072037 2.59 199.080276 0.503 208.056198 5.614 209.06398 5.619 210.071625 7.124 211.079758 3.738 224.075089 1.451 225.082886 4.738 226.090576 6.426 228.082367 1.38 236.074783 0.784 246.048569 34.936001 316.077087 1.828 END IONS BEGIN IONS TITLE=CCMSLIB00010130019 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130019 SCANS=295 43.029148 0.307 122.040077 0.618 173.52124 0.522 246.048218 7.304 246.077499 0.285 271.071472 1.044 315.990356 0.655 316.076111 100.0 316.145142 0.485 316.163147 0.638 316.321075 0.846 END IONS BEGIN IONS TITLE=CCMSLIB00010130020 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130020 SCANS=296 43.029125 53.676998 106.086311 0.928 122.040001 98.561996 123.047806 6.701 126.01075 1.054 147.035263 1.125 153.021378 6.609 167.037216 3.466 170.052902 3.7 173.52182 0.963 183.060623 6.625 185.064301 0.845 187.08609 0.704 190.065231 3.921 192.032379 11.114 195.048218 0.852 198.071106 1.559 208.05629 1.431 209.063065 1.372 210.071777 5.744 211.079132 2.46 224.074677 0.717 225.082581 5.9 226.090424 6.577 228.081833 1.934 236.074692 1.401 246.048294 100.0 246.077377 0.743 261.059692 1.166 271.042633 0.878 275.063293 0.973 316.076141 53.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130021 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130021 SCANS=297 43.029095 59.002998 43.031094 0.836 43.032455 0.979 70.065132 0.531 90.033691 0.666 104.049477 1.075 109.044746 1.049 113.03968 1.42 117.044731 0.568 122.040031 100.0 122.060417 0.767 123.035545 1.576 123.047821 5.212 126.01046 2.992 131.060516 0.586 135.055527 0.865 146.023346 0.584 146.052414 0.767 147.035416 1.209 149.05072 0.649 153.02153 4.124 167.037186 0.929 170.03981 0.573 170.052979 13.497 171.060486 0.623 173.518692 0.874 182.053406 0.778 183.06076 25.243999 184.056229 1.422 185.064056 2.085 190.06543 11.933 192.032578 6.286 195.048309 3.069 198.072037 2.59 199.080276 0.503 208.056305 5.614 209.063965 5.619 210.071671 7.124 211.079636 3.738 224.075089 1.451 225.082886 4.738 226.090607 6.426 228.082367 1.38 236.074783 0.784 246.048584 34.936001 316.077087 1.828 END IONS BEGIN IONS TITLE=CCMSLIB00010130022 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130022 SCANS=298 43.029148 0.307 122.040077 0.618 246.048294 7.304 246.077499 0.285 271.071472 1.044 315.990356 0.655 316.076111 100.0 316.145142 0.485 316.163147 0.638 316.321136 0.846 END IONS BEGIN IONS TITLE=CCMSLIB00010130023 PEPMASS=316.076 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=MCE-DRUG NAME=AZD4635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130023 SCANS=299 43.02916 53.676998 106.086311 0.928 122.040039 98.561996 123.047844 6.701 126.01075 1.054 147.035263 1.125 153.021439 6.609 167.037216 3.466 170.052902 3.7 183.060654 6.625 185.064301 0.845 187.08609 0.704 190.065231 3.921 192.03241 11.114 195.048218 0.852 198.071106 1.559 208.05629 1.431 209.063065 1.372 210.071686 5.744 211.079132 2.46 224.074677 0.717 225.082581 5.9 226.090424 6.577 228.081833 1.934 236.074692 1.401 246.048279 100.0 261.059692 1.166 271.042633 0.878 275.063293 0.973 316.07608 53.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130024 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130024 SCANS=300 53.038681 0.5 65.038658 0.223 65.6763 0.405 65.680573 0.434 67.04171 0.549 67.054161 0.818 80.049515 0.369 82.065102 4.32 94.06514 1.457 109.076027 0.229 121.076042 26.245001 122.999458 0.805 135.091736 2.815 148.099686 0.253 149.106934 0.599 149.694458 0.161 149.698166 0.141 149.701965 0.237 149.705933 0.368 149.710587 0.578 149.714859 1.536 149.718094 1.069 149.72229 0.503 149.725967 0.392 149.730072 0.294 149.733765 0.15 149.737411 0.148 158.945053 0.562 158.976318 100.0 159.007584 0.711 160.973328 0.266 161.096695 0.255 173.515305 0.359 173.521774 0.664 173.52655 0.692 173.532867 0.398 187.008347 0.421 216.062195 0.314 219.062653 0.309 229.053329 2.004 230.060806 44.929001 238.018784 0.667 243.068619 12.706 243.128387 0.49 244.055435 0.393 252.034241 0.78 265.029633 7.205 269.101501 0.56 270.109192 0.496 278.122223 0.315 279.045624 1.387 280.092651 0.38 281.101685 0.575 296.112579 3.025 297.120239 3.802 298.104218 2.365 308.111847 0.297 318.153076 0.264 324.050293 1.936 325.114777 17.419001 326.12265 0.602 328.102264 0.344 336.143616 0.782 337.15152 0.996 351.129883 0.261 365.145905 4.853 378.097687 0.719 387.098053 0.3 405.108032 5.383 417.108124 0.44 431.123413 1.886 433.125824 0.214 445.138885 2.782 461.123077 0.861 468.09613 0.293 482.110443 0.458 483.119965 0.642 495.083893 0.24 496.090088 0.726 506.143982 0.435 511.114166 3.045 541.11377 2.383 575.075684 1.939 576.083557 1.39 591.108398 22.84 609.118958 7.455 END IONS BEGIN IONS TITLE=CCMSLIB00010130025 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130025 SCANS=301 53.038681 0.5 65.038658 0.223 65.6763 0.405 65.680573 0.434 67.04171 0.549 67.054161 0.818 80.049515 0.369 82.065102 4.32 94.06514 1.457 109.076027 0.229 121.076042 26.245001 122.999458 0.805 135.091736 2.815 148.099686 0.253 149.106934 0.599 158.945053 0.562 158.976318 100.0 159.007584 0.711 160.973328 0.266 161.096695 0.255 173.515305 0.359 173.521149 0.664 173.527405 0.692 173.532867 0.398 187.008347 0.421 216.062195 0.314 219.062653 0.309 229.053329 2.004 230.060806 44.929001 238.018784 0.667 243.068619 12.706 243.128387 0.49 244.055435 0.393 252.034241 0.78 265.029633 7.205 269.101501 0.56 270.109192 0.496 278.122223 0.315 279.045624 1.387 280.092651 0.38 281.101685 0.575 296.112579 3.025 297.120239 3.802 298.104218 2.365 308.111847 0.297 318.153076 0.264 324.050293 1.936 325.114777 17.419001 326.12265 0.602 328.102264 0.344 336.143616 0.782 337.15152 0.996 351.129883 0.261 365.145905 4.853 378.097687 0.719 387.098053 0.3 405.108032 5.383 417.108124 0.44 431.123413 1.886 433.125824 0.214 445.138885 2.782 461.123077 0.861 468.09613 0.293 482.110443 0.458 483.119965 0.642 495.083893 0.24 496.090088 0.726 506.143982 0.435 511.114166 3.045 541.11377 2.383 575.075684 1.939 576.083557 1.39 591.108459 22.84 609.118958 7.455 END IONS BEGIN IONS TITLE=CCMSLIB00010130026 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130026 SCANS=302 53.038681 0.5 65.038658 0.223 67.04171 0.549 67.054161 0.818 80.049515 0.369 82.065102 4.32 94.06514 1.457 109.076027 0.229 121.076042 26.245001 122.999458 0.805 135.091736 2.815 148.099686 0.253 149.106934 0.599 158.945053 0.562 158.976318 100.0 159.007584 0.711 160.973328 0.266 161.096695 0.255 173.515305 0.359 173.532867 0.398 187.008347 0.421 216.062195 0.314 219.062653 0.309 229.053329 2.004 230.060806 44.929001 238.018784 0.667 243.068619 12.706 243.128387 0.49 244.055435 0.393 252.034241 0.78 265.029633 7.205 269.101501 0.56 270.109192 0.496 278.122223 0.315 279.045624 1.387 280.092651 0.38 281.101685 0.575 296.112579 3.025 297.120239 3.802 298.104218 2.365 308.111847 0.297 318.153076 0.264 324.050293 1.936 325.114777 17.419001 326.12265 0.602 328.102264 0.344 336.143616 0.782 337.15152 0.996 351.129883 0.261 365.145905 4.853 378.097687 0.719 387.098053 0.3 405.108032 5.383 417.108124 0.44 431.123413 1.886 433.125824 0.214 445.138885 2.782 461.123077 0.861 468.09613 0.293 482.110443 0.458 483.119965 0.642 495.083893 0.24 496.090088 0.726 506.143982 0.435 511.114166 3.045 541.11377 2.383 575.075684 1.939 576.083557 1.39 591.107544 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010130027 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130027 SCANS=303 65.6763 1.772 65.68058 1.899 158.9758 4.28 173.521149 2.907 173.526733 3.031 591.108337 100.0 609.117554 2.914 END IONS BEGIN IONS TITLE=CCMSLIB00010130028 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130028 SCANS=304 65.680565 2.551 173.528137 5.082 591.108643 100.0 609.11908 59.154999 END IONS BEGIN IONS TITLE=CCMSLIB00010130029 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130029 SCANS=305 53.038681 0.5 65.038658 0.223 67.04171 0.549 67.054161 0.818 80.049515 0.369 82.065102 4.32 94.06514 1.457 109.076027 0.229 121.076042 26.245001 122.999458 0.805 135.091736 2.815 148.099686 0.253 149.106934 0.599 158.945053 0.562 158.976318 100.0 159.007584 0.711 160.973328 0.266 161.096695 0.255 173.515305 0.359 173.533493 0.324 187.008347 0.421 216.062195 0.314 219.062653 0.309 229.053329 2.004 230.060806 44.929001 238.018784 0.667 243.068619 12.706 243.128387 0.49 244.055435 0.393 252.034241 0.78 265.029633 7.205 269.101501 0.56 270.109192 0.496 278.122223 0.315 279.045624 1.387 280.092651 0.38 281.101685 0.575 296.112579 3.025 297.120239 3.802 298.104218 2.365 308.111847 0.297 318.153076 0.264 324.050293 1.936 325.114777 17.419001 326.12265 0.602 328.102264 0.344 336.143616 0.782 337.15152 0.996 351.129883 0.261 365.145905 4.853 378.097687 0.719 387.098053 0.3 405.108032 5.383 417.108124 0.44 431.123413 1.886 433.125824 0.214 445.138885 2.782 461.123077 0.861 468.09613 0.293 482.110443 0.458 483.119965 0.642 495.083893 0.24 496.090088 0.726 506.143982 0.435 511.114166 3.045 541.11377 2.383 575.075684 1.939 576.083557 1.39 591.107544 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010130030 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130030 SCANS=306 65.6763 1.772 65.68058 1.899 158.9758 4.28 173.526733 3.031 591.108337 100.0 609.117554 2.914 END IONS BEGIN IONS TITLE=CCMSLIB00010130031 PEPMASS=609.119 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=MCE-DRUG NAME=BMS-852927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130031 SCANS=307 65.680565 2.551 173.527695 5.082 591.108643 100.0 609.11908 59.154999 END IONS BEGIN IONS TITLE=CCMSLIB00010130032 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130032 SCANS=308 42.013535 1.831 42.015873 1.936 45.033279 0.571 56.049042 0.664 67.041313 0.546 69.044365 1.265 80.049057 0.784 81.044296 1.017 86.059486 1.586 92.048927 1.215 93.04464 0.571 96.055344 0.737 105.044365 1.72 106.039566 1.858 107.060005 1.238 108.05545 1.017 114.054672 0.609 117.044296 1.341 118.039803 0.596 119.060043 2.202 120.055405 0.73 121.050545 0.662 129.044052 0.685 130.039703 2.665 131.060272 0.662 132.055359 3.683 134.071014 3.031 135.055069 1.142 142.039703 3.575 144.055389 3.339 145.063339 0.554 146.071075 3.892 149.707306 0.571 149.709198 1.423 149.711777 1.498 149.714417 1.686 149.718048 1.621 149.721817 1.202 149.723404 0.769 156.055176 0.687 157.050537 4.995 157.06366 0.964 158.058212 0.871 158.071121 1.219 159.066254 6.664 160.050278 4.449 161.081924 1.219 167.035309 0.908 169.050751 3.547 170.05864 0.702 170.07132 1.373 171.066467 3.727 172.061142 1.476 172.074402 2.882 173.082214 1.996 173.520523 0.739 173.523285 0.764 173.526794 0.877 173.528839 0.567 174.077393 0.896 174.090088 0.94 178.086273 0.585 178.097382 2.433 183.066818 1.613 184.061676 11.414 185.045639 1.862 185.068329 1.071 185.082306 4.442 186.077347 14.999 187.061035 1.148 187.08342 0.785 187.084991 0.965 187.097824 3.502 188.093018 3.249 189.100616 8.56 194.046051 1.133 195.066498 1.856 196.061188 0.811 196.074432 1.694 197.056946 0.678 197.082031 1.246 198.077362 2.081 199.083969 0.579 199.099838 0.613 200.092926 3.666 201.088104 1.115 202.072403 1.545 210.077621 2.352 210.089325 0.95 211.0728 10.832 211.097961 0.789 212.056549 1.775 212.07695 0.685 212.092926 4.163 213.08844 3.483 214.092789 0.88 214.096054 20.691999 214.108841 9.426 214.111343 1.295 215.103943 5.328 216.111862 2.008 225.088455 2.258 226.107971 2.956 227.103912 15.906 228.099365 1.801 228.112885 0.897 229.083359 7.399 229.107681 1.466 229.118958 1.457 230.115326 0.94 231.098923 1.45 231.123703 0.997 237.088882 1.651 239.09166 0.817 240.099411 2.852 240.124496 0.631 241.118347 3.845 242.11525 14.922 243.098694 1.71 244.10759 2.067 251.104385 0.765 252.09938 3.697 253.106567 0.704 254.084274 0.581 254.114761 88.262001 254.137558 1.07 255.122452 9.977 256.072235 0.616 256.129974 10.857 257.126923 1.076 258.104462 0.561 258.134857 42.250999 266.114807 1.0 268.130524 22.447001 268.16275 0.571 269.114319 0.923 269.138275 5.254 270.110199 1.062 270.146851 0.757 271.129791 1.233 272.138092 10.086 280.130463 1.257 283.130524 1.077 284.126404 0.596 287.124268 0.538 296.125458 0.711 298.141235 74.302002 299.148987 67.723999 299.188873 0.632 300.156799 29.024 378.134033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130033 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130033 SCANS=309 42.013535 1.831 42.015873 1.936 86.059418 1.577 114.054672 0.609 146.070908 1.22 149.719376 0.874 159.066071 0.579 171.066132 1.193 172.074188 2.882 173.081955 0.761 173.520081 0.697 173.52565 0.728 178.086273 0.585 178.097229 2.433 185.082993 0.664 186.077087 3.763 187.08342 0.785 187.097824 1.119 188.092926 1.312 189.100479 8.56 197.082748 0.592 199.099838 0.613 200.09285 2.247 201.08812 0.855 210.089325 0.95 211.097961 0.789 212.09288 2.459 213.08812 3.343 214.096237 20.691999 215.103851 5.328 216.111725 2.008 226.107849 2.956 227.103867 15.906 228.099411 1.801 228.113266 0.897 229.082993 1.007 229.107681 1.466 229.118805 1.457 230.115326 0.94 231.098816 1.45 231.123459 0.691 240.09938 2.303 240.124496 0.631 241.118286 3.845 242.115295 14.922 243.098755 1.71 244.107513 2.067 251.104385 0.765 252.09964 0.558 254.1147 57.5 254.137558 1.07 255.122543 9.977 256.072235 0.616 256.129791 10.857 257.126923 1.076 258.134857 25.417999 268.130524 22.447001 269.138519 5.254 270.110199 1.062 270.146851 0.757 271.129791 1.233 272.138092 10.086 280.12973 0.767 283.130524 1.077 284.126404 0.596 287.124268 0.538 298.141357 74.302002 299.149139 67.723999 300.156952 29.024 378.134033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130034 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130034 SCANS=310 299.149231 100.0 300.155609 32.941002 378.135284 81.016998 END IONS BEGIN IONS TITLE=CCMSLIB00010130035 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130035 SCANS=311 86.059418 2.122 146.070908 1.642 149.719376 1.176 159.066071 0.78 171.066132 1.605 172.074066 3.879 173.081955 1.024 173.520477 0.938 178.097153 3.274 185.082993 0.894 186.077103 5.065 187.08342 1.057 187.097824 1.506 188.092926 1.766 189.100433 11.521 197.082748 0.796 199.099838 0.824 200.09285 3.025 201.08812 1.15 211.097961 1.061 212.09288 3.309 213.088089 4.5 214.096161 27.849001 215.103775 7.17 216.111725 2.702 226.107849 3.979 227.103806 21.407 228.099564 2.425 229.082993 1.355 229.118805 1.961 230.115326 1.266 231.098816 1.951 231.123459 0.93 240.099228 3.1 240.124496 0.85 241.118347 5.174 242.115173 20.083 243.09903 2.302 244.107407 2.152 251.104385 1.03 252.09964 0.751 254.114655 77.387001 254.137558 1.441 255.122375 3.494 256.12973 14.612 258.134735 34.209 268.130432 30.211 269.139343 1.434 270.10965 1.017 271.130554 1.659 272.13797 5.062 280.12973 1.032 298.141296 100.0 299.14917 7.801 300.156921 9.154 END IONS BEGIN IONS TITLE=CCMSLIB00010130036 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130036 SCANS=312 42.013535 1.831 42.015873 1.936 173.519623 0.626 178.086273 0.585 298.141632 1.023 299.148895 16.243 300.156616 5.544 378.133972 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130037 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130037 SCANS=313 114.054672 0.896 172.074753 0.94 173.52565 1.071 178.097488 1.082 186.077042 0.876 189.100708 2.872 210.089325 1.397 213.088211 1.465 214.09639 11.872 215.104172 1.799 227.104141 5.593 228.099167 1.559 228.113266 1.319 229.107681 2.157 240.099854 1.164 241.118149 2.167 242.115448 16.584999 243.098099 1.065 244.10759 3.04 254.114838 33.373001 255.122589 14.675 256.072235 0.906 256.129974 6.652 257.126923 1.582 258.13501 33.408001 268.130646 24.372 269.138367 7.728 270.110565 1.563 270.146851 1.114 271.128143 0.859 272.138153 14.836 283.130524 1.584 284.126404 0.877 287.124268 0.792 298.141388 100.0 299.1492 99.615997 300.157043 42.692001 378.135101 6.112 END IONS BEGIN IONS TITLE=CCMSLIB00010130038 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130038 SCANS=314 86.059418 2.122 146.070908 1.642 159.066071 0.78 171.066132 1.605 172.074066 3.879 173.081955 1.024 173.520477 0.938 178.097153 3.274 185.082993 0.894 186.077103 5.065 187.08342 1.057 187.097824 1.506 188.092926 1.766 189.100433 11.521 197.082748 0.796 199.099838 0.824 200.09285 3.025 201.08812 1.15 211.097961 1.061 212.09288 3.309 213.088089 4.5 214.096191 27.849001 215.103775 7.17 216.111725 2.702 226.107849 3.979 227.103806 21.407 228.099564 2.425 229.082993 1.355 229.118805 1.961 230.115326 1.266 231.098816 1.951 231.123459 0.93 240.099228 3.1 240.124496 0.85 241.118347 5.174 242.115173 20.083 243.09903 2.302 244.107407 2.152 251.104385 1.03 252.09964 0.751 254.114639 77.387001 254.137558 1.441 255.122375 3.494 256.12973 14.612 258.134735 34.209 268.130432 30.211 269.139343 1.434 270.10965 1.017 271.130554 1.659 272.13797 5.062 280.12973 1.032 298.141296 100.0 299.14917 7.801 300.156921 9.154 END IONS BEGIN IONS TITLE=CCMSLIB00010130039 PEPMASS=378.134 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=MCE-DRUG NAME=CH5132799 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130039 SCANS=315 42.013535 1.831 42.015873 1.936 173.519623 0.626 178.086273 0.585 298.141632 1.023 299.148895 16.243 300.156616 5.544 378.133942 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130040 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130040 SCANS=316 42.033703 2.722 67.041687 0.745 79.053658 1.261 81.069496 8.352 104.04895 1.053 105.044334 0.94 118.064713 1.565 119.060211 1.079 128.049454 1.319 129.045105 1.504 130.039978 0.922 130.064651 1.058 131.060516 1.167 132.044159 3.502 132.055649 0.888 140.049072 1.059 141.04512 0.66 142.05304 1.119 143.060547 3.124 144.044113 0.718 144.056107 0.742 144.069031 1.25 145.075821 3.376 146.059677 7.071 146.071548 1.065 147.055084 0.843 147.06694 0.722 149.708252 0.953 149.710815 1.342 149.7155 1.993 149.719025 1.625 149.722366 1.349 153.045288 3.191 154.040009 1.14 154.052826 1.52 155.047791 0.786 155.060532 4.382 156.055634 2.625 156.06839 1.473 157.039337 1.583 157.050629 3.861 157.075546 0.807 158.04718 1.289 158.071747 1.458 159.055191 1.164 160.074371 2.332 160.087173 0.985 161.069885 0.772 161.082153 0.946 166.040161 0.869 167.060303 1.212 168.05603 2.65 169.063919 1.951 169.076172 2.508 170.071518 7.982 171.055176 2.697 171.079391 3.413 172.074966 0.711 172.087311 1.494 173.04628 0.702 173.070984 6.376 173.082443 1.138 173.515137 0.665 173.519196 0.948 173.522339 1.02 173.524353 0.893 173.525803 1.015 173.52977 0.762 174.066254 1.46 175.061569 1.385 180.055878 5.036 181.063492 7.843 182.03508 1.225 182.057877 1.003 182.071793 1.543 183.067337 1.306 184.050598 2.796 184.087082 2.198 185.082596 7.622 186.090057 6.279 187.0979 2.775 188.081558 1.64 189.076965 9.763 190.085175 0.772 194.071167 2.309 195.064926 0.846 195.067001 6.374 196.050934 2.376 196.074265 3.046 196.090256 0.909 197.082336 3.22 198.066177 4.728 198.089951 2.092 199.074142 3.171 199.097778 3.713 200.081741 1.791 201.065369 1.416 201.07695 8.648 203.056046 1.361 206.058792 1.298 207.066757 1.772 208.050766 2.141 209.046234 1.884 209.05864 2.019 209.082382 0.758 210.066269 3.17 211.097763 1.881 212.093201 6.016 213.077362 3.973 213.101089 10.612 214.084976 16.716 215.080475 0.938 215.092773 15.733 216.087997 4.046 221.066483 0.819 221.082855 0.87 223.061554 2.408 223.085709 4.329 224.069565 3.375 224.082611 1.114 224.09288 2.974 225.077179 4.989 225.102295 0.786 226.072372 23.900999 227.055832 0.988 227.092972 7.431 235.061676 3.97 238.108841 3.252 239.092606 3.986 240.08812 20.02 240.123077 1.994 241.072754 0.861 241.095947 59.807999 242.093643 1.984 243.087555 2.836 251.056381 0.658 251.079849 1.83 252.087921 15.901 253.071838 2.264 254.067657 0.682 255.087296 1.076 256.119232 11.92 266.10379 5.752 267.087524 0.706 268.082947 13.406 269.09079 70.191002 284.11441 100.0 426.213684 10.416 END IONS BEGIN IONS TITLE=CCMSLIB00010130041 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130041 SCANS=317 79.053658 1.725 81.069496 11.42 173.518753 0.956 173.521561 1.394 173.524353 1.221 173.530716 0.966 189.076965 1.987 214.08493 1.146 215.092865 7.483 216.08754 1.721 226.072113 3.018 227.092819 2.969 238.108978 1.214 239.092239 1.617 240.087936 1.358 241.096115 9.008 243.087311 1.328 252.087738 7.279 253.071609 1.204 256.119049 4.812 266.103668 2.173 268.082611 1.824 269.09082 27.879999 284.114502 100.0 426.213684 14.242 END IONS BEGIN IONS TITLE=CCMSLIB00010130042 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130042 SCANS=318 79.053658 3.921 81.069458 25.961 173.51915 2.173 173.524353 2.777 189.076965 4.518 214.08493 2.604 215.092865 17.011999 216.08754 3.913 226.072113 6.862 227.092819 6.75 238.108978 2.76 239.092239 3.676 240.087936 3.086 241.096115 20.479 243.087311 3.019 252.087738 16.549 253.071609 2.736 256.119049 10.94 266.103668 4.939 268.082611 4.147 269.09082 63.379002 284.114502 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130043 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130043 SCANS=319 81.06945 7.881 173.521561 1.394 173.530716 0.966 284.114502 100.0 426.214569 3.535 END IONS BEGIN IONS TITLE=CCMSLIB00010130044 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130044 SCANS=320 81.069778 7.098 173.518341 2.481 284.114441 100.0 426.21347 39.653999 END IONS BEGIN IONS TITLE=CCMSLIB00010130045 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130045 SCANS=321 81.06958 19.723 173.51915 8.102 215.093094 16.594999 241.096085 22.114 252.087753 16.740999 256.118225 8.87 269.090912 59.863998 284.114685 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130046 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130046 SCANS=322 81.069359 5.772 173.530716 2.787 284.11441 100.0 426.213867 3.437 END IONS BEGIN IONS TITLE=CCMSLIB00010130047 PEPMASS=426.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-04691502 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130047 SCANS=323 81.069817 5.406 173.518341 2.481 284.114441 100.0 426.213348 39.351002 END IONS BEGIN IONS TITLE=CCMSLIB00010130048 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130048 SCANS=324 51.022755 1.59 53.038307 0.937 54.019039 0.695 54.022171 0.806 68.049095 1.033 77.038277 6.556 95.048759 13.536 105.025368 0.687 105.033104 100.0 105.042717 2.562 105.045547 3.36 105.050247 1.044 144.055161 0.867 145.039108 0.751 146.047348 2.312 146.070908 0.669 148.075043 0.731 149.704742 0.627 149.707657 1.764 149.721085 2.671 149.723511 1.428 163.050095 0.793 171.066528 2.017 172.050903 1.182 173.515518 0.974 173.519516 1.133 173.521698 1.312 173.52597 1.086 173.529999 1.0 173.532639 0.667 174.042389 2.7 174.066238 1.56 174.090881 1.209 177.053848 0.711 191.045029 3.881 193.060608 1.765 199.04715 0.958 199.06192 1.631 200.045258 6.283 200.06897 0.875 201.076904 1.242 202.060898 1.162 211.085159 2.22 212.093094 7.121 213.077072 1.325 215.056198 1.346 217.071457 0.856 218.056274 1.015 225.064209 1.337 226.072311 0.999 227.056091 2.945 227.080521 8.859 228.06424 1.126 229.071548 1.306 240.088074 18.468 240.116913 0.639 241.072037 2.801 242.103363 1.285 243.087601 1.183 253.059448 2.847 256.083069 2.135 268.082947 46.493 270.098663 7.881 271.07019 5.871 486.188538 35.419998 END IONS BEGIN IONS TITLE=CCMSLIB00010130049 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130049 SCANS=325 51.022755 1.59 53.038307 0.937 54.019039 0.695 54.022171 0.806 68.049095 1.033 77.038277 6.556 95.048759 13.536 105.025368 0.687 105.033104 100.0 105.042717 2.562 105.045547 3.36 105.050247 1.044 144.055161 0.867 145.039108 0.751 146.047348 2.312 146.070908 0.669 148.075043 0.731 163.050095 0.793 171.066528 2.017 172.050903 1.182 173.515518 0.974 173.519119 1.133 173.521255 1.288 173.52597 1.086 173.529251 1.0 173.532639 0.667 174.042389 2.7 174.066238 1.56 174.090881 1.209 177.053848 0.711 191.045029 3.881 193.060608 1.765 199.04715 0.958 199.06192 1.631 200.045258 6.283 200.06897 0.875 201.076904 1.242 202.060898 1.162 211.085159 2.22 212.093094 7.121 213.077072 1.325 215.056198 1.346 217.071457 0.856 218.056274 1.015 225.064209 1.337 226.072311 0.999 227.056091 2.945 227.080521 8.859 228.06424 1.126 229.071548 1.306 240.088074 18.468 240.116913 0.639 241.072037 2.801 242.103363 1.285 243.087601 1.183 253.059448 2.847 256.083069 2.135 268.082947 46.493 270.098663 7.881 271.07019 5.871 486.188416 35.419998 END IONS BEGIN IONS TITLE=CCMSLIB00010130050 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130050 SCANS=326 51.022755 1.59 53.038307 0.937 68.049095 1.033 77.038277 6.556 95.048759 13.536 105.025368 0.687 105.033104 100.0 105.042717 2.562 105.045547 3.36 105.050247 1.044 144.055161 0.867 145.039108 0.751 146.047348 2.312 146.070908 0.669 148.075043 0.731 163.050095 0.793 171.066528 2.017 172.050903 1.182 173.515076 0.787 173.519119 1.133 173.532639 0.667 174.042389 2.7 174.066238 1.56 174.090881 1.209 177.053848 0.711 191.045029 3.881 193.060608 1.765 199.04715 0.958 199.06192 1.631 200.045258 6.283 200.06897 0.875 201.076904 1.242 202.060898 1.162 211.085159 2.22 212.093094 7.121 213.077072 1.325 215.056198 1.346 217.071457 0.856 218.056274 1.015 225.064209 1.337 226.072311 0.999 227.056091 2.945 227.080521 8.859 228.06424 1.126 229.071548 1.306 240.088074 18.468 240.116913 0.639 241.072037 2.801 242.103363 1.285 243.087601 1.183 253.059448 2.847 256.083069 2.135 268.082947 46.493 270.098663 7.881 271.07019 5.871 486.18927 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010130051 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130051 SCANS=327 54.022171 2.204 173.520325 3.574 173.52597 3.108 486.188507 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130052 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130052 SCANS=328 54.019039 1.962 54.022171 2.276 173.515869 2.749 173.522156 3.636 173.529251 2.823 486.188293 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130053 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130053 SCANS=329 51.022755 1.59 53.038307 0.937 68.049095 1.033 77.038239 6.556 95.04879 13.536 105.033134 100.0 105.042717 2.562 105.045563 3.36 105.050247 1.044 144.055161 0.867 145.039108 0.751 146.047348 2.312 146.070908 0.669 148.075043 0.731 163.050095 0.793 171.066528 2.017 172.050903 1.182 173.519806 1.133 174.042404 2.7 174.066238 1.56 174.090881 1.209 177.053848 0.711 191.045059 3.881 193.060608 1.765 199.04715 0.958 199.06192 1.631 200.045319 6.283 200.06897 0.875 201.076904 1.242 202.060898 1.162 211.085159 2.22 212.093079 7.121 213.077072 1.325 215.056198 1.346 217.071457 0.856 218.056274 1.015 225.064209 1.337 226.072311 0.999 227.056122 2.945 227.08049 8.859 228.06424 1.126 229.071548 1.306 240.088074 18.468 240.116913 0.639 241.071976 2.801 242.103363 1.285 243.087601 1.183 253.059448 2.847 256.083069 2.135 268.082947 46.493 270.098724 7.881 271.070221 5.871 486.18927 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010130054 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130054 SCANS=330 54.022171 2.204 173.52597 3.108 486.188446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130055 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130055 SCANS=331 54.019039 1.962 54.022171 2.276 173.522156 3.636 486.188202 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130056 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130056 SCANS=332 41.038692 1.513 50.015198 0.278 50.263878 0.178 51.023003 11.097 53.038666 0.292 55.017899 0.36 56.013138 0.432 62.015171 0.414 63.022972 12.341 65.03862 12.262 67.054276 0.164 69.069908 4.01 74.015129 0.246 75.022972 1.364 77.038605 6.758 77.040619 0.131 79.017868 0.162 79.021286 0.512 79.05426 2.416 81.057381 0.203 84.080826 1.24 86.015106 0.111 86.096443 1.324 87.02298 0.896 88.030869 0.177 89.03862 16.288 89.041367 0.231 91.054253 0.92 93.057449 0.107 95.049179 4.221 101.038635 0.116 102.04644 0.09 103.054291 2.313 105.033531 2.514 105.044792 0.689 112.075768 2.604 113.038681 0.217 114.046471 0.45 115.049507 0.32 115.051651 0.236 115.054291 100.0 115.057129 1.222 115.060371 0.362 115.063271 0.118 116.062019 0.153 117.033531 0.247 117.069969 1.419 118.065277 0.077 127.054291 0.238 131.049301 0.219 133.064896 0.155 134.096497 0.49 135.044159 24.218 135.050201 0.227 143.049286 23.808001 143.055801 0.181 145.064941 0.789 149.714172 0.277 149.716934 0.286 149.720688 0.308 150.09169 0.324 151.099289 0.715 155.060669 0.325 159.04425 3.506 161.059814 0.42 171.02739 0.162 171.035645 0.086 171.044281 10.582 171.05542 0.164 172.052109 0.142 173.059952 6.412 173.521744 0.174 173.523132 0.188 173.526535 0.219 185.09639 0.223 189.055237 0.111 201.020905 0.2 201.037628 0.095 201.040894 0.19 201.043793 0.612 201.046066 0.478 201.054916 77.164001 201.063751 0.262 201.065872 0.458 201.069229 0.192 201.075623 0.113 268.264099 0.276 286.144623 17.259001 286.181335 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010130057 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130057 SCANS=333 41.038719 1.668 55.017929 0.48 69.069878 8.156 77.038574 0.448 79.021286 1.465 79.054291 1.872 81.057381 0.58 84.080826 3.545 86.096443 3.787 95.049202 1.358 103.054337 1.549 105.033478 0.576 112.07576 7.446 115.054306 61.453999 117.07 2.06 131.049438 0.486 135.04425 22.763 143.049347 29.687 145.065002 1.229 149.720688 0.881 150.09169 0.926 151.099289 2.044 155.061081 0.467 159.044296 5.806 161.059845 1.201 171.02739 0.464 171.044357 14.139 173.060089 4.308 173.521744 0.497 173.526779 0.626 185.09639 0.639 201.020905 0.572 201.054993 100.0 268.264099 0.79 286.144623 49.349998 286.181335 0.522 END IONS BEGIN IONS TITLE=CCMSLIB00010130058 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130058 SCANS=334 41.038719 2.715 55.017929 0.782 69.069893 13.271 77.038574 0.73 79.021393 1.671 79.054291 3.047 81.057381 0.944 84.080872 3.264 86.096504 2.292 95.049202 2.21 103.054337 2.52 105.033478 0.937 112.075851 1.887 115.054298 100.0 117.07 3.352 131.049438 0.79 135.04425 37.040001 143.049347 48.307999 145.065002 2.001 150.092255 0.752 151.099258 2.59 155.061081 0.76 159.044281 9.448 161.059845 1.954 171.02739 0.755 171.044357 23.007999 173.060074 5.856 173.521744 0.809 201.055008 23.646999 END IONS BEGIN IONS TITLE=CCMSLIB00010130059 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130059 SCANS=335 69.069855 4.223 79.021271 1.465 84.080788 3.545 86.096405 3.787 112.075722 7.446 115.05452 2.116 135.04422 21.382999 143.049316 4.268 150.0914 0.926 151.09935 2.044 159.044327 1.366 171.044373 5.345 173.060135 4.308 173.527267 0.591 185.09639 0.639 201.020905 0.572 201.054993 100.0 286.144836 13.843 286.181335 0.522 END IONS BEGIN IONS TITLE=CCMSLIB00010130060 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130060 SCANS=336 69.069893 1.578 79.021217 2.116 84.080833 3.628 86.096466 3.067 112.075806 6.141 135.044281 11.87 143.049545 0.955 149.720688 1.309 150.091721 0.786 151.099167 0.951 171.044327 0.958 173.059982 2.562 173.526306 0.931 201.054977 100.0 268.264099 1.173 286.144562 73.341003 END IONS BEGIN IONS TITLE=CCMSLIB00010130061 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130061 SCANS=337 41.038719 2.715 55.017929 0.782 69.069901 13.271 77.038574 0.73 79.021393 1.671 79.054291 3.047 81.057381 0.944 84.080872 3.264 86.096504 2.292 95.049202 2.21 103.054337 2.52 105.033478 0.937 112.075851 1.887 115.054314 100.0 117.07 3.352 131.049438 0.79 135.044266 37.040001 143.049347 48.307999 145.065002 2.001 150.092255 0.752 151.099258 2.59 155.061081 0.76 159.044281 9.448 161.059845 1.954 171.02739 0.755 171.044357 23.007999 173.060074 5.856 173.521744 0.809 201.054977 23.646999 END IONS BEGIN IONS TITLE=CCMSLIB00010130062 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130062 SCANS=338 69.06987 4.223 79.021271 1.465 84.080788 3.545 86.096405 3.787 112.075752 7.446 115.05452 2.116 135.044235 21.382999 143.049316 4.268 150.0914 0.926 151.09935 2.044 159.044327 1.366 171.044373 5.345 173.060135 4.308 185.09639 0.639 201.020905 0.572 201.055008 100.0 286.144775 13.843 286.181335 0.522 END IONS BEGIN IONS TITLE=CCMSLIB00010130063 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=MCE-DRUG NAME=piperine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/C=C/c1cc2c(cc1)OCO2)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=3 SPECTRUMID=CCMSLIB00010130063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130063 SCANS=339 69.069893 1.578 79.021217 2.116 84.080833 3.628 86.096466 3.067 112.075806 6.141 135.044281 11.87 143.049545 0.955 149.720688 1.309 150.091721 0.786 151.099167 0.951 171.044327 0.958 173.059982 2.562 201.054977 100.0 268.264099 1.173 286.144531 73.341003 END IONS BEGIN IONS TITLE=CCMSLIB00010130064 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130064 SCANS=340 41.026108 0.355 41.038673 1.78 42.033909 3.305 43.017929 7.283 43.041714 0.369 44.013168 0.192 44.049557 0.241 44.979439 0.262 45.033558 0.226 51.022987 1.886 52.030838 0.224 53.038635 1.87 54.03389 3.651 54.046467 1.058 55.017887 0.981 55.041733 0.144 55.054279 15.617 56.036949 0.102 56.0495 7.01 57.033554 0.771 57.069923 0.829 59.990314 0.094 65.038605 1.373 66.04641 0.337 67.041672 4.929 67.054245 1.808 68.049469 1.829 69.033501 1.367 69.05732 0.119 69.069893 0.507 70.99501 0.318 72.998093 0.946 77.038582 1.198 78.033852 0.215 79.041649 0.616 79.054214 2.324 80.049492 10.345 80.05162 0.159 81.033516 1.635 81.05732 3.218 81.069862 0.262 82.02874 0.435 82.041344 0.813 82.06514 2.812 83.03656 0.455 83.049149 5.249 83.990242 0.12 84.044373 0.242 84.056992 0.303 84.080734 19.318001 84.083038 0.265 86.005913 0.168 89.95929 1.237 91.041695 0.103 92.049484 0.298 93.05732 1.677 94.065125 9.31 94.067757 0.13 95.049171 1.639 95.07312 0.092 96.044411 1.117 96.080757 12.136 96.083557 0.186 97.064796 0.203 98.096466 0.685 101.01683 0.14 105.044785 0.205 106.065109 0.145 108.044441 0.592 108.080872 0.106 109.052269 38.563999 109.056442 0.328 112.066658 0.184 112.075623 19.18 112.079292 0.211 112.085037 0.22 113.016838 0.456 113.04216 0.097 114.954552 2.703 118.065147 0.153 123.067894 0.684 124.067261 0.147 124.070343 0.452 124.072662 0.205 124.075722 100.0 124.07798 1.569 124.081108 0.916 124.085022 0.188 125.016861 0.131 126.091301 0.2 127.96241 0.512 131.981094 4.024 131.984146 0.101 132.080963 0.205 133.088837 0.101 138.091339 3.499 139.092941 0.223 139.099197 42.027 139.101837 0.711 139.10495 0.377 140.107025 0.366 144.988968 0.781 146.060135 0.221 149.713959 0.265 149.716644 0.5 152.027725 0.185 160.075882 0.266 161.083588 0.271 163.086914 0.113 166.068832 0.144 173.518631 0.228 173.521973 0.293 173.523712 0.298 173.52681 0.276 173.529388 0.253 177.048447 0.094 177.102417 0.149 180.048065 0.102 194.063629 0.424 194.074844 0.219 195.05896 0.098 211.090454 0.12 222.069962 1.564 236.085556 0.775 237.093445 2.526 270.073334 13.374 381.141937 4.348 END IONS BEGIN IONS TITLE=CCMSLIB00010130065 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130065 SCANS=341 42.033798 2.486 55.054119 6.343 56.049355 10.594 68.049263 3.814 69.033424 1.672 79.053947 3.608 84.080551 46.674 94.064957 8.881 96.080551 21.301001 112.066658 1.375 112.075462 91.637001 112.085037 1.643 124.075592 22.158001 131.981064 4.326 138.091187 11.525 139.099091 62.918999 173.518631 1.704 173.522156 2.191 173.527069 2.067 173.529388 1.892 222.069885 1.647 236.08551 2.584 237.09346 3.49 270.073334 100.0 381.141937 32.513 END IONS BEGIN IONS TITLE=CCMSLIB00010130066 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130066 SCANS=342 42.033798 3.951 55.054119 10.081 56.049355 16.837 68.049263 6.062 69.033424 2.657 79.053947 5.735 84.080582 74.18 94.064957 14.116 96.080566 33.855 112.066658 2.186 112.075531 85.983002 112.085007 2.367 124.075592 35.216 131.981064 6.875 138.091232 13.369 139.099136 100.0 173.522156 3.482 222.069885 2.618 236.085022 2.378 237.09346 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010130067 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130067 SCANS=343 84.080406 7.887 96.080353 1.765 112.07534 94.500999 138.091064 11.885 139.098923 23.426001 173.518097 1.757 173.529388 1.952 236.0858 2.665 270.073334 100.0 381.143097 4.079 END IONS BEGIN IONS TITLE=CCMSLIB00010130068 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130068 SCANS=344 112.075577 63.951 112.085068 1.643 138.091705 1.74 139.099579 2.433 173.519241 1.509 173.527069 2.067 270.073303 100.0 381.141785 32.513 END IONS BEGIN IONS TITLE=CCMSLIB00010130069 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130069 SCANS=345 42.033798 3.951 55.054153 10.081 56.049358 16.837 68.049286 6.062 69.033424 2.657 79.053955 5.735 84.080605 74.18 94.064995 13.817 96.080605 33.855 112.066658 2.186 112.075554 85.983002 124.075623 35.216 131.981018 6.875 138.091293 13.369 139.099167 100.0 222.069885 2.618 236.085022 2.378 237.093338 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010130070 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130070 SCANS=346 84.080414 7.887 96.080276 1.709 112.075333 94.500999 138.091095 11.885 139.098923 23.426001 173.518097 1.757 236.0858 2.665 270.073364 100.0 381.142639 4.079 END IONS BEGIN IONS TITLE=CCMSLIB00010130071 PEPMASS=381.141 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=MCE-DRUG NAME=SNS-032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130071 SCANS=347 112.075699 63.951 112.085068 1.643 138.091705 1.74 139.099579 2.433 173.519241 1.509 270.073303 100.0 381.141602 32.513 END IONS BEGIN IONS TITLE=CCMSLIB00010130072 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130072 SCANS=348 83.060402 4.504 123.055237 3.331 133.076111 2.97 134.07135 4.406 135.079178 4.539 146.071304 3.773 149.713379 5.149 149.715866 20.756001 149.718155 6.388 162.102615 4.383 173.517975 8.468 173.521484 4.935 173.524445 11.034 173.526306 7.027 173.528442 9.219 180.113388 13.614 182.059021 3.638 189.113434 6.353 209.069839 7.255 210.077698 8.497 225.100967 4.21 237.088593 13.273 251.104126 8.861 252.112091 72.595001 267.099731 9.25 294.14682 57.558998 309.134308 13.28 322.142273 36.029999 340.151947 100.0 367.200836 9.918 435.261627 96.948997 END IONS BEGIN IONS TITLE=CCMSLIB00010130073 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130073 SCANS=349 173.517975 8.734 173.525543 10.762 173.528442 9.51 189.113586 6.553 252.112411 49.814999 267.100067 9.541 294.147003 59.370998 309.134308 13.698 322.142395 37.164001 340.152771 41.917999 367.200836 10.23 435.261627 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130074 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130074 SCANS=350 173.517975 14.712 189.113586 11.037 252.112411 83.905998 267.100067 16.07 294.146973 100.0 309.134308 23.072001 322.142059 30.795 340.152496 34.683998 END IONS BEGIN IONS TITLE=CCMSLIB00010130076 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130076 SCANS=352 173.525543 25.673 294.147064 34.105999 322.142548 88.660004 340.152924 100.0 367.200836 24.405001 435.262665 20.407 END IONS BEGIN IONS TITLE=CCMSLIB00010130077 PEPMASS=436.059 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=MCE-DRUG NAME=aztreonam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 INCHIAUX=WZPBZJONDBGPKJ-VEHQQRBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130077 SCANS=353 41.026085 6.98 42.033901 2.458 43.029152 4.182 44.979424 9.707 52.018223 1.172 54.033897 1.088 55.029114 5.613 56.013084 5.321 56.979385 34.327 57.020924 7.187 58.982471 0.992 59.049103 8.597 59.990269 10.578 67.028969 1.922 67.041634 0.932 68.013092 3.525 68.036896 1.51 68.979385 0.93 69.044708 1.792 71.990227 9.837 78.033875 1.487 81.044731 2.173 82.98246 1.815 83.060135 1.853 83.99025 27.509001 84.008049 0.976 84.055626 2.005 84.99807 1.121 86.005882 1.753 87.001137 3.092 87.04409 2.128 90.000893 1.208 93.044708 1.307 94.039993 5.093 95.023903 3.064 95.060387 1.691 96.998108 2.38 97.039597 0.985 97.993324 2.279 98.005898 1.595 99.00116 13.873 100.008965 57.530998 105.044838 1.151 106.039986 0.956 107.047798 1.528 108.055763 1.155 111.001114 1.218 112.075645 1.823 113.01683 2.804 114.996063 1.16 116.027603 3.683 123.001137 0.9 123.019073 1.182 123.055328 1.149 124.00898 7.041 124.050629 7.871 125.004204 10.378 125.016869 2.089 126.001457 1.915 126.012062 100.0 126.024574 0.978 127.019859 70.440002 127.022202 0.882 128.02771 3.38 137.016861 1.854 138.012115 5.832 138.996109 4.934 139.019989 5.97 139.03241 0.904 142.007126 14.796 144.022736 16.754999 149.71521 6.539 149.717896 2.53 152.027802 5.883 153.023117 5.025 153.035507 1.026 154.006973 3.248 154.043335 1.017 155.014923 1.35 156.022705 10.505 156.05571 0.901 166.031021 27.812 171.033768 4.928 173.521393 1.206 173.524094 3.327 173.527481 3.025 180.113235 3.171 181.018005 3.545 181.05101 1.24 182.025894 13.207 182.038269 1.13 182.054306 1.68 182.05896 1.918 183.033844 55.264 183.062271 1.556 183.066803 2.719 184.070129 0.926 189.114136 2.395 190.117645 2.599 191.038895 0.966 199.0289 5.23 208.062164 2.528 209.013107 44.721001 209.049408 10.245 209.065277 2.371 209.069901 2.072 210.020966 51.562 210.072968 2.062 210.077682 3.769 211.080963 3.703 227.023804 18.806999 252.112274 20.243999 253.040131 2.02 253.115189 28.063 267.10022 5.386 268.102417 6.179 269.070923 3.299 270.066559 7.32 271.061523 1.968 272.064148 3.041 273.066498 1.91 274.068939 3.239 285.066498 3.577 294.147369 23.565001 295.149963 45.001999 309.13382 6.27 310.137085 11.303 313.060883 97.755997 322.142212 11.037 323.144684 20.152 340.152313 19.362 341.155243 40.959999 356.102814 2.916 367.199585 3.297 368.201996 10.235 436.264801 65.889999 END IONS BEGIN IONS TITLE=CCMSLIB00010130078 PEPMASS=436.059 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=MCE-DRUG NAME=aztreonam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 INCHIAUX=WZPBZJONDBGPKJ-VEHQQRBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130078 SCANS=354 56.013008 4.122 57.020863 6.099 59.049103 8.795 59.990215 2.546 67.028801 1.966 71.990128 2.135 83.060135 1.896 87.04409 2.177 95.023865 3.134 99.00106 3.655 100.008781 3.565 112.075645 1.864 113.016861 2.868 116.027603 3.768 124.008881 2.288 124.050674 5.296 125.004105 10.616 126.001457 1.958 126.012054 77.449997 127.019882 69.650002 128.02771 3.457 138.012192 5.966 138.996201 5.048 139.020218 2.675 142.007126 15.136 144.022766 17.139999 149.716095 3.449 152.027863 5.031 153.023178 5.14 154.007065 3.323 156.022797 7.865 166.031067 28.451 171.033768 5.041 173.523087 3.308 173.527481 3.095 180.113235 3.244 181.017929 3.626 182.026031 13.51 183.033875 56.533001 189.114136 2.45 190.117645 2.659 199.0289 5.35 209.01326 45.748001 209.049622 5.355 210.020996 52.745998 227.023804 19.239 252.112274 20.708 253.040131 2.066 253.115189 28.707001 267.10022 5.51 268.102417 6.321 269.070923 3.374 270.066559 7.488 271.061523 2.013 272.064148 3.111 273.066498 1.954 274.068939 3.313 285.066498 3.659 294.147369 24.106001 295.149963 46.035999 309.13382 6.414 310.137085 11.563 313.060883 100.0 322.142212 11.29 323.144623 20.615 340.152252 19.806 341.154938 41.900002 356.102814 2.983 367.199585 3.372 368.201996 10.47 436.264801 67.403 END IONS BEGIN IONS TITLE=CCMSLIB00010130079 PEPMASS=436.059 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=MCE-DRUG NAME=aztreonam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 INCHIAUX=WZPBZJONDBGPKJ-VEHQQRBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130079 SCANS=355 126.012413 2.165 149.716095 3.449 171.033646 2.425 181.017441 2.4 182.026169 11.358 183.034042 7.052 199.029022 5.35 209.013382 6.417 209.049591 4.778 210.021027 52.745998 227.023895 7.12 269.070862 3.374 270.066559 7.488 272.063934 3.111 274.06955 2.518 285.066498 3.659 313.060913 100.0 356.102814 2.983 436.264893 67.403 END IONS BEGIN IONS TITLE=CCMSLIB00010130080 PEPMASS=436.059 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=MCE-DRUG NAME=aztreonam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 INCHIAUX=WZPBZJONDBGPKJ-VEHQQRBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130080 SCANS=356 56.013008 5.322 57.020802 7.875 59.049023 11.355 59.990215 3.288 67.028801 2.538 71.990128 2.756 83.060135 2.448 87.04409 2.81 95.023865 4.047 99.00106 4.719 100.008781 4.603 113.016846 3.704 116.02742 4.865 124.008881 2.954 124.050591 6.838 125.004112 13.707 126.012001 100.0 127.019821 89.93 128.027679 4.464 138.01207 7.703 138.996262 6.517 139.020218 3.453 142.006989 19.542999 144.02269 22.129999 152.027847 6.496 153.023026 6.166 154.006973 4.29 156.022736 10.154 166.031067 36.735001 171.034103 3.471 173.527481 3.996 180.113235 4.189 182.025894 10.114 183.033844 29.469999 189.114136 3.163 190.117645 3.433 199.028641 2.944 209.013199 15.958 209.049759 5.844 210.020996 13.726 227.024033 4.097 252.112274 26.738001 253.115189 37.064999 267.10022 7.114 268.102417 8.161 272.064301 3.578 273.066498 2.523 274.069763 4.278 294.1474 31.125 295.150055 59.439999 309.13385 8.281 310.137238 14.929 322.142548 7.534 323.145081 16.497 340.152985 10.66 341.155304 26.708 END IONS BEGIN IONS TITLE=CCMSLIB00010130081 PEPMASS=436.059 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=MCE-DRUG NAME=aztreonam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 INCHIAUX=WZPBZJONDBGPKJ-VEHQQRBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130081 SCANS=357 57.020996 4.809 59.049221 10.497 112.075645 3.298 113.016891 3.428 116.027885 4.247 124.050819 5.707 125.004082 4.224 126.001457 3.464 126.012131 84.579002 127.020004 62.716999 128.027771 4.077 138.012344 8.749 138.996124 7.018 142.007324 17.891001 144.022888 19.142 152.027878 6.416 153.023315 9.092 154.007233 3.448 156.022903 7.199 166.031082 29.921 171.033661 8.917 173.523087 5.851 181.01825 6.414 182.026001 23.896999 183.033875 100.0 199.02887 6.997 209.01326 80.921997 209.04953 9.473 210.020981 89.460999 227.023743 34.032001 253.040131 3.654 269.070984 5.15 271.061523 3.56 272.064209 3.788 274.067047 3.885 294.147217 13.14 295.149536 18.601999 309.133698 3.948 310.136475 5.107 313.05954 4.195 322.142029 19.972 323.144348 36.465 340.151947 35.035 341.154755 74.116997 367.199585 5.965 368.201996 18.521 436.264099 17.15 END IONS BEGIN IONS TITLE=CCMSLIB00010130082 PEPMASS=166.053 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=MCE-DRUG NAME=d-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 INCHIAUX=QEFRNWWLZKMPFJ-CQIZIWTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130082 SCANS=358 41.038555 0.263 42.033825 0.185 43.017822 0.109 44.049454 1.277 44.979343 0.923 45.033546 0.103 45.987144 0.268 46.028744 0.271 46.994976 2.917 48.002773 0.218 49.010582 0.158 54.033794 0.17 55.017776 0.125 55.934391 0.104 56.049393 60.049999 56.052551 1.23 56.055805 0.569 56.059544 0.155 57.020821 1.385 57.033478 1.83 57.934792 4.991 58.065014 1.884 58.994896 0.256 60.002701 0.181 61.010586 1.477 62.018341 1.411 62.989819 4.211 63.997665 0.194 65.005516 3.253 68.025558 0.52 69.03347 0.081 70.941734 0.088 70.957817 0.243 72.937057 0.226 72.95829 0.184 73.010498 0.1 74.018112 0.344 74.02346 100.0 74.028442 2.052 74.03093 1.989 74.03315 1.038 74.036018 0.437 74.038887 0.251 74.059845 4.142 74.937477 0.247 75.026131 20.933001 75.031311 0.685 75.033936 0.338 75.945343 0.355 76.034088 0.045 78.013229 2.325 79.021065 2.308 83.012604 0.19 84.044304 1.884 85.028313 0.943 86.036186 0.299 90.914497 0.161 90.947472 0.177 93.044716 0.05 93.955887 0.111 94.048019 0.155 101.005638 0.057 101.906845 0.126 102.037827 0.205 102.054871 17.025 102.06208 0.301 102.066628 0.188 102.070824 0.188 102.914696 0.254 103.021355 0.097 103.038918 0.102 104.930336 0.1 108.925201 0.223 109.07193 0.156 114.986115 0.252 115.985909 0.126 116.908836 0.111 119.917458 0.045 120.047844 0.117 120.055656 0.144 121.031776 0.977 121.052704 0.085 121.059044 0.479 122.071281 0.123 122.940964 0.142 123.074631 0.271 123.991386 0.505 124.991539 1.248 131.016235 0.53 133.996902 0.225 134.919739 0.243 136.920334 0.355 137.928116 0.483 138.085739 0.215 138.935883 0.618 144.988312 0.131 147.481094 0.121 148.043427 0.112 148.069916 0.074 148.956512 0.101 149.02681 13.953 149.033752 0.067 149.054138 0.113 149.710968 0.053 149.713593 0.086 149.716934 0.133 149.720215 0.046 150.951096 0.303 150.972672 0.115 151.943726 0.215 152.95163 0.611 153.959366 4.366 154.993454 0.253 156.946442 0.26 166.053604 8.022 166.116577 0.203 167.954742 0.107 168.962036 0.301 170.962448 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010130083 PEPMASS=166.053 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=MCE-DRUG NAME=d-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 INCHIAUX=QEFRNWWLZKMPFJ-CQIZIWTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130083 SCANS=359 41.038532 0.263 42.033825 0.185 43.01775 0.108 44.049446 1.277 44.979294 0.923 45.033535 0.103 45.987137 0.268 46.028744 0.271 46.994938 2.917 48.002735 0.218 49.010582 0.158 54.033794 0.17 55.01775 0.125 55.934353 0.104 56.04937 60.049999 56.052551 1.23 56.055805 0.569 56.059544 0.155 57.020821 1.385 57.033386 1.269 57.934708 2.898 58.065014 1.884 58.994896 0.256 60.002701 0.181 61.010536 1.477 62.018341 1.411 62.989773 4.211 63.997665 0.194 65.005432 2.269 68.025505 0.52 70.957817 0.243 72.937027 0.226 72.958298 0.173 73.010376 0.1 74.018112 0.344 74.02346 100.0 74.028442 2.052 74.03093 1.989 74.03315 1.038 74.036018 0.437 74.038887 0.251 74.059807 4.142 74.937431 0.247 75.026123 20.933001 75.031311 0.685 75.033936 0.338 75.035904 0.216 75.945305 0.25 78.013229 2.325 79.021065 2.308 83.012604 0.19 84.044266 1.884 85.028267 0.943 86.036171 0.221 90.914497 0.161 90.947472 0.177 93.955864 0.111 94.047951 0.155 102.037956 0.205 102.05484 17.025 102.06208 0.301 102.066628 0.188 102.070824 0.188 103.021355 0.097 108.925201 0.223 109.07193 0.156 114.986115 0.252 115.985909 0.126 116.908836 0.111 120.047844 0.117 121.031769 0.889 121.05909 0.188 122.071251 0.123 123.074631 0.271 123.991386 0.505 124.991539 1.248 131.016235 0.53 133.996902 0.225 134.919739 0.243 136.920334 0.355 137.928207 0.434 138.085739 0.215 138.935928 0.399 144.988312 0.131 147.481094 0.121 148.043427 0.112 148.956512 0.101 149.026871 13.953 149.054138 0.113 150.951096 0.303 150.972672 0.115 151.943726 0.215 152.951675 0.611 153.959442 2.568 154.993454 0.253 156.946442 0.26 166.053604 8.022 166.116577 0.203 167.954742 0.107 168.962036 0.301 170.962448 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010130084 PEPMASS=166.053 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=MCE-DRUG NAME=d-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 INCHIAUX=QEFRNWWLZKMPFJ-CQIZIWTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130084 SCANS=360 41.038544 0.437 42.033825 0.309 43.01775 0.18 44.04945 2.127 44.979294 1.537 45.033535 0.171 45.987137 0.447 46.994938 4.857 48.002716 0.362 49.010582 0.264 54.033794 0.283 55.01775 0.208 55.934353 0.173 56.049366 100.0 56.052532 2.049 56.054314 2.019 56.055809 0.947 56.057652 0.415 56.059544 0.258 57.020821 2.306 57.033375 2.114 57.934704 4.826 58.065006 3.137 58.994896 0.426 60.002701 0.301 61.010544 2.047 62.018345 1.864 62.989773 7.013 63.997665 0.323 65.005432 3.778 68.02552 0.866 70.957817 0.405 72.937027 0.376 72.958298 0.288 73.010376 0.167 74.023483 31.556999 74.028397 0.536 74.030937 0.518 74.033203 0.351 74.059853 2.327 74.937431 0.411 75.026161 5.066 75.031326 1.141 75.945297 0.416 78.013199 1.408 79.021042 0.486 84.044258 1.638 85.028252 1.203 86.036179 0.245 90.914497 0.268 90.947472 0.295 93.955864 0.185 94.047951 0.258 102.054832 2.098 108.925201 0.371 116.908836 0.186 134.919785 0.238 136.920517 0.218 137.928177 0.722 138.935852 0.664 153.959381 1.255 156.946442 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010130085 PEPMASS=166.053 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=MCE-DRUG NAME=d-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 INCHIAUX=QEFRNWWLZKMPFJ-CQIZIWTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130085 SCANS=361 41.038513 0.206 44.049438 0.403 46.028744 0.314 46.994949 0.835 48.002769 0.133 56.049381 50.555 56.052532 1.015 56.054329 0.981 56.055794 0.514 56.057701 0.258 57.033409 0.953 57.93478 0.218 58.065029 0.89 61.01054 1.712 62.01836 1.636 62.989792 2.004 65.00544 2.321 68.025459 0.161 74.018112 0.398 74.023483 100.0 74.028336 1.646 74.03096 1.674 74.03315 1.028 74.03611 0.417 74.03878 0.174 74.059814 4.802 75.026161 14.521 75.031265 0.606 75.034454 0.139 75.035789 0.123 75.94532 0.11 78.013252 2.414 79.021088 1.297 83.012657 0.22 84.044281 2.184 85.028282 1.093 86.036163 0.256 102.037781 0.189 102.054848 15.679 102.061829 0.268 103.021355 0.112 109.072098 0.181 114.986115 0.292 115.985909 0.146 121.031799 1.03 121.05896 0.218 122.071152 0.142 123.074593 0.314 123.991562 0.117 124.991463 0.512 131.016296 0.406 134.919708 0.282 136.920273 0.412 137.928284 0.265 138.086487 0.108 138.936218 0.113 149.02684 8.09 150.951019 0.292 150.973038 0.12 151.943604 0.242 152.951599 0.397 153.959427 2.977 166.053574 0.704 167.954742 0.124 170.962418 0.192 END IONS BEGIN IONS TITLE=CCMSLIB00010130086 PEPMASS=166.053 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=MCE-DRUG NAME=d-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1 INCHIAUX=QEFRNWWLZKMPFJ-CQIZIWTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130086 SCANS=362 46.994923 0.359 56.049351 29.171 56.052605 0.799 56.054199 0.628 56.055809 0.305 56.057644 0.128 57.033363 0.291 58.065006 0.362 61.010521 0.844 62.018299 0.638 62.989742 0.818 65.005402 0.727 74.023438 100.0 74.028526 2.052 74.030899 1.989 74.033134 1.038 74.03595 0.437 74.038948 0.251 74.059761 2.547 75.0261 20.933001 75.031334 0.418 75.033752 0.338 75.035965 0.216 78.013214 2.325 79.021057 2.308 83.012527 0.138 84.044243 0.736 85.028275 0.324 102.038094 0.205 102.05484 17.025 102.062279 0.301 102.066628 0.188 102.070824 0.188 109.071671 0.104 114.986107 0.114 120.047844 0.117 121.031708 0.544 121.059319 0.101 122.071358 0.118 123.074669 0.225 123.991348 0.505 124.991562 1.248 131.016205 0.53 133.996902 0.225 138.085403 0.215 144.988312 0.131 147.481094 0.121 148.043427 0.112 148.956512 0.101 149.026886 13.953 149.054138 0.113 150.951157 0.303 150.972351 0.115 151.943832 0.215 152.951721 0.611 153.959488 1.384 154.993454 0.253 166.053604 8.022 166.116577 0.203 168.962036 0.301 170.962463 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010130087 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130087 SCANS=363 42.033829 3.255 43.017941 0.356 43.041649 0.858 44.049423 0.63 50.015156 0.848 51.022984 13.595 52.018234 0.546 52.030766 0.168 53.038647 1.53 54.03389 0.448 55.017914 0.14 56.049397 1.34 57.05724 0.252 58.065041 36.049999 58.068336 0.729 58.070431 0.531 63.022964 1.219 65.038544 0.596 67.041656 0.164 68.049408 0.385 70.06501 4.648 72.080597 1.58 77.038582 0.395 78.033829 11.966 79.041649 0.264 79.054192 1.368 80.049438 10.279 82.06498 0.319 84.080856 0.546 85.088646 0.309 89.038597 0.579 90.033875 0.548 91.041702 0.168 92.049332 0.273 93.0448 0.389 94.065079 0.66 95.036613 0.95 95.049156 1.492 96.04438 1.211 100.099609 0.307 104.049454 0.956 105.044777 0.934 106.028748 18.740999 106.037331 0.244 106.052544 0.153 106.065102 1.862 107.04911 1.132 107.060387 0.189 108.044365 4.0 111.044044 0.114 116.049484 0.163 117.05735 0.371 118.065216 0.143 120.044518 0.149 121.039597 0.449 121.075935 0.345 122.047562 0.162 122.060097 0.882 124.039368 0.315 126.054916 0.751 131.060532 0.515 132.044449 1.272 133.039688 2.118 133.052261 0.144 133.076111 0.23 134.020737 0.114 134.023682 12.616 134.047501 0.182 134.060104 4.769 135.031525 0.521 135.05571 0.244 135.067902 0.126 136.039276 0.24 148.039352 0.367 149.034683 0.67 149.07103 6.571 149.713776 0.228 149.716812 0.449 150.042496 0.41 150.055008 0.378 159.055496 0.35 161.034744 2.421 162.042313 0.154 163.050446 0.959 173.521881 0.119 173.524307 0.234 177.05687 0.295 177.066071 51.088001 177.074966 0.355 177.077621 0.161 189.066162 2.341 191.081772 0.691 217.085175 0.93 232.108551 2.523 234.068802 0.707 234.079834 0.507 234.124084 100.0 234.168381 0.563 234.179306 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010130088 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130088 SCANS=364 42.033794 3.255 43.041626 0.858 44.049423 0.63 56.049397 1.34 57.05724 0.252 58.065041 36.049999 58.068336 0.729 58.070431 0.531 65.038376 0.361 68.049263 0.385 70.06501 4.648 72.080597 1.58 78.033623 0.587 79.05407 0.754 80.049255 3.993 82.06498 0.319 84.080856 0.546 85.088646 0.309 92.049263 0.273 94.064987 0.641 96.044197 0.29 100.099609 0.307 104.049355 0.623 106.02861 7.755 106.037331 0.244 106.064995 1.862 107.04892 0.787 108.044289 3.666 117.057365 0.302 121.039497 0.449 121.075821 0.311 122.060066 0.882 126.054848 0.657 131.060593 0.515 132.044434 1.272 133.039581 1.007 134.023636 12.616 134.060074 3.278 135.03157 0.384 135.05571 0.244 136.039276 0.24 148.039383 0.32 149.034683 0.67 149.07106 4.062 150.042587 0.286 159.055588 0.35 161.034805 1.39 163.050446 0.959 177.066177 28.421 189.066254 2.112 191.081772 0.691 217.085175 0.93 232.108551 2.523 234.068802 0.707 234.079834 0.507 234.124084 100.0 234.168381 0.563 234.179306 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010130089 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130089 SCANS=365 42.033745 12.727 43.041561 3.355 44.049358 2.463 56.04932 5.239 57.05724 0.986 58.064938 100.0 58.068424 2.851 65.038376 1.412 68.049263 1.507 70.064903 15.476 72.080513 6.177 78.033623 2.295 79.05407 2.948 80.04924 15.616 82.06485 1.093 92.049263 1.066 94.064987 2.508 96.044197 1.135 104.049355 2.436 106.028572 30.323999 106.037331 0.956 106.064903 7.281 107.048859 3.079 108.044243 14.336 117.057365 1.18 121.039497 1.754 121.075821 1.215 122.059959 3.451 126.054848 2.568 131.060425 2.014 132.044418 4.973 133.039505 3.94 134.023575 49.334999 134.060028 12.82 135.03157 1.5 135.05571 0.955 136.039276 0.938 148.039383 1.252 149.034729 2.621 149.071014 15.884 150.042587 1.119 159.055466 1.37 161.034775 5.434 163.050385 3.749 177.066208 39.306999 189.066269 3.448 217.085312 2.821 232.108826 1.172 234.124146 1.197 END IONS BEGIN IONS TITLE=CCMSLIB00010130090 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130090 SCANS=366 58.064896 6.07 177.065933 3.178 232.108429 1.235 234.068802 0.707 234.079834 0.507 234.124069 100.0 234.168381 0.563 234.179306 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010130091 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130091 SCANS=367 42.033897 4.467 43.041763 1.107 44.049553 0.875 56.049511 2.525 58.06514 100.0 58.068226 1.645 58.070431 1.472 70.065102 12.894 72.080696 3.872 80.049377 1.498 82.065086 0.885 84.080856 1.513 85.088646 0.856 100.099609 0.852 106.028816 3.748 106.065193 2.427 107.049103 0.736 108.044456 2.634 122.060318 0.997 131.060867 0.934 132.044479 1.816 133.039825 0.952 134.023727 24.948999 134.06012 7.227 149.034607 1.017 149.071136 6.489 159.05574 0.822 161.034866 2.24 163.050552 1.842 177.066208 78.836998 189.066254 5.857 191.081772 1.916 217.085068 2.581 232.108582 6.998 234.124313 23.653 END IONS BEGIN IONS TITLE=CCMSLIB00010130092 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130092 SCANS=368 42.033745 12.727 43.041561 3.355 44.049358 2.463 56.04932 5.239 57.05724 0.986 58.064938 100.0 58.068424 2.851 58.070087 2.506 65.038376 1.412 68.049263 1.507 70.064903 15.476 72.080513 6.177 78.033623 2.295 79.05407 2.948 80.04924 15.616 82.06485 1.093 92.049263 1.066 94.064987 2.508 96.044197 1.135 104.049355 2.436 106.028564 30.323999 106.037331 0.956 106.064903 7.281 107.048859 3.079 108.044243 14.336 117.057365 1.18 121.039497 1.754 121.075821 1.215 122.059959 3.451 126.054848 2.568 131.060425 2.014 132.044418 4.973 133.039505 3.94 134.023575 49.334999 134.060028 12.82 135.03157 1.5 135.05571 0.955 136.039276 0.938 148.039383 1.252 149.034729 2.621 149.070984 15.884 150.042587 1.119 159.055466 1.37 161.034775 5.434 163.050385 3.749 177.066208 39.306999 189.066269 3.448 217.085312 2.821 232.108826 1.172 234.124146 1.197 END IONS BEGIN IONS TITLE=CCMSLIB00010130093 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130093 SCANS=369 58.064896 6.07 177.065948 3.178 232.108429 1.235 234.068802 0.707 234.079834 0.507 234.124069 100.0 234.168381 0.563 234.179306 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010130094 PEPMASS=234.124 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=MCE-DRUG NAME=Pardoprunox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cccc3c2oc(=O)[nH]3)CC1 INCHI=InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16) INCHIAUX=YVPUUUDAZYFFQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130094 SCANS=370 42.033897 4.467 43.041763 1.107 44.049553 0.875 56.049511 2.525 58.065151 100.0 58.068226 1.645 58.070431 1.472 70.065102 12.894 72.080696 3.872 80.049377 1.498 82.065086 0.885 84.080856 1.513 85.088646 0.856 100.099609 0.852 106.028816 3.748 106.065193 2.427 107.049103 0.736 108.044456 2.634 122.060318 0.997 131.060867 0.934 132.044479 1.816 133.039825 0.952 134.023727 24.948999 134.06012 7.227 149.034607 1.017 149.071136 6.489 159.05574 0.822 161.034866 2.24 163.050552 1.842 177.066208 78.836998 189.066254 5.857 191.081772 1.916 217.085068 2.581 232.108582 6.998 234.124298 23.653 END IONS BEGIN IONS TITLE=CCMSLIB00010130095 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130095 SCANS=371 41.03867 0.03 42.033932 0.29 50.015179 0.894 51.018452 0.027 51.022995 28.493999 51.025261 0.044 53.03862 1.526 55.017822 0.127 56.049526 0.056 58.960297 0.189 61.010521 0.079 65.038567 0.266 67.054222 0.83 68.049438 0.409 75.023033 0.045 77.038582 9.929 77.040962 0.133 79.017899 0.069 79.021233 0.064 79.054146 6.408 79.056343 0.079 79.059311 0.14 79.062241 0.114 80.036942 0.025 81.033546 0.09 81.044746 0.048 83.060356 0.037 84.06823 0.059 95.045624 0.076 95.049141 16.459 95.051903 0.166 95.055428 0.081 95.059776 0.071 96.055611 0.256 97.039658 0.144 105.033516 6.455 105.037727 0.06 105.044716 2.315 107.049133 0.222 108.055603 0.235 118.065201 0.168 120.055695 0.05 122.071289 0.028 134.071228 0.027 135.019745 0.594 135.024551 0.262 135.032822 0.072 135.034836 0.027 135.03804 0.265 135.044052 100.0 135.046509 0.78 135.050201 0.529 135.053009 2.023 135.056976 0.044 135.059021 0.038 135.063095 0.843 135.068024 0.815 135.075302 0.36 135.081696 0.149 135.088928 0.119 136.974396 0.11 146.071152 0.088 149.715775 0.089 149.719803 0.026 154.985489 0.087 163.098053 2.609 173.521805 0.04 173.525085 0.067 214.988358 0.071 299.119415 0.054 299.151703 2.894 END IONS BEGIN IONS TITLE=CCMSLIB00010130096 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130096 SCANS=372 50.015156 0.057 51.023048 0.698 53.038464 0.383 55.017643 0.071 58.960297 0.189 61.010521 0.079 65.038445 0.133 67.054092 0.356 68.049377 0.244 77.038506 2.129 79.021233 0.064 79.054031 6.408 79.059311 0.14 79.062241 0.114 95.048973 5.091 95.055626 0.081 95.059776 0.071 96.055565 0.256 105.033386 3.184 105.044548 0.911 107.04908 0.222 108.055511 0.133 135.019745 0.594 135.024551 0.262 135.044022 100.0 135.052963 2.023 135.063095 0.843 135.06813 0.815 135.075302 0.36 135.081696 0.149 135.088928 0.119 136.974396 0.11 146.070999 0.088 154.985489 0.087 163.098068 2.609 173.525543 0.067 214.988358 0.071 299.119415 0.054 299.151703 2.894 END IONS BEGIN IONS TITLE=CCMSLIB00010130097 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130097 SCANS=373 135.043976 100.0 135.053436 1.952 163.097992 4.48 299.15155 11.844 END IONS BEGIN IONS TITLE=CCMSLIB00010130098 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130098 SCANS=374 50.015156 0.071 51.022911 0.868 53.038464 0.476 55.017643 0.088 58.960297 0.235 61.010468 0.098 65.038445 0.166 67.054092 0.443 68.049332 0.304 77.038437 2.649 79.054031 7.975 79.059311 0.174 79.062241 0.141 95.048973 6.335 95.055626 0.1 95.059776 0.088 96.055519 0.319 105.033379 3.963 105.044548 1.134 107.04908 0.277 108.055511 0.166 135.019684 0.46 135.04393 100.0 135.053528 1.733 135.062912 0.928 135.067993 0.853 135.075134 0.375 135.081635 0.186 135.088867 0.127 146.070923 0.11 163.097916 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010130099 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130099 SCANS=375 51.023521 0.092 61.010593 0.055 68.049583 0.057 77.039116 0.128 79.02124 0.055 79.054131 0.197 95.049095 0.111 96.055695 0.097 105.033562 0.095 135.01976 0.594 135.044052 100.0 135.052582 2.023 135.063141 0.843 135.068176 0.815 135.075455 0.36 135.081558 0.136 135.089264 0.119 136.974548 0.11 146.071106 0.061 154.985413 0.083 163.098099 1.522 173.52594 0.065 299.151123 0.108 END IONS BEGIN IONS TITLE=CCMSLIB00010130100 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130100 SCANS=376 51.023647 0.096 77.039215 0.106 79.021225 0.069 135.019775 0.59 135.024551 0.286 135.044037 100.0 135.052536 0.195 135.063232 0.843 135.068192 0.815 135.075287 0.347 135.081879 0.161 135.088562 0.097 136.974136 0.072 154.985565 0.095 163.098053 2.85 173.525146 0.073 214.988358 0.077 299.119415 0.059 299.151764 3.161 END IONS BEGIN IONS TITLE=CCMSLIB00010130101 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130101 SCANS=377 50.015156 0.071 51.022911 0.868 53.038464 0.476 55.017643 0.088 58.960297 0.235 61.010468 0.098 65.038445 0.166 67.054092 0.443 68.049332 0.304 77.038437 2.649 79.054031 7.975 79.059311 0.174 79.062241 0.141 95.048973 6.335 95.055626 0.1 95.059776 0.088 96.055519 0.319 105.033379 3.963 105.044579 1.134 107.04908 0.277 108.055511 0.166 135.019684 0.46 135.04393 100.0 135.053528 1.733 135.062912 0.928 135.067993 0.853 135.075134 0.375 135.081635 0.186 135.088867 0.127 146.070923 0.11 163.097916 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010130102 PEPMASS=299.15 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=MCE-DRUG NAME=piribedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130102 SCANS=378 51.023647 0.096 77.039215 0.106 79.021225 0.069 135.019775 0.59 135.024551 0.286 135.044052 100.0 135.063232 0.843 135.068192 0.815 135.075287 0.347 135.081879 0.161 135.088562 0.097 136.974136 0.072 154.985565 0.095 163.098068 2.85 214.988358 0.077 299.119415 0.059 299.151794 3.161 END IONS BEGIN IONS TITLE=CCMSLIB00010130103 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130103 SCANS=379 40.018269 0.214 40.519749 0.252 42.033905 0.784 43.02916 0.25 43.041763 0.071 44.049564 4.702 44.681847 0.166 44.684265 0.117 45.044819 0.138 51.022987 1.559 52.018234 0.341 53.038612 0.18 54.033863 3.245 55.017967 0.06 55.029137 2.523 56.049557 0.126 57.013542 0.822 57.044849 0.068 59.029163 0.131 63.02293 0.536 64.018181 1.733 65.013451 0.481 65.038567 0.448 66.033836 0.402 67.029076 8.012 68.036934 0.073 69.044716 0.439 74.015076 0.082 75.022919 2.513 76.018105 0.066 77.013428 0.304 77.038559 0.423 79.029121 0.07 80.0494 0.101 81.044724 3.807 82.028763 0.923 82.039986 1.681 82.052658 0.056 83.029137 1.703 83.060387 0.127 84.044579 0.058 90.033836 0.292 90.04631 0.084 91.029091 1.664 91.054214 2.131 92.024353 4.56 93.032188 0.076 93.044746 0.585 94.039993 8.394 94.04351 0.086 95.049133 2.236 98.015099 0.053 99.022812 0.1 100.01815 0.067 101.038574 0.353 102.033813 0.175 103.041595 0.148 103.054199 0.163 104.049477 2.108 105.044739 0.298 106.039894 0.079 107.047874 0.1 108.044022 0.245 108.055618 5.988 108.058922 0.114 109.039909 0.052 109.050926 7.04 110.040054 6.068 111.055275 0.163 112.050583 2.332 113.039688 0.147 117.057281 0.368 118.039993 4.126 118.065186 0.41 119.035286 9.583 119.037415 0.123 119.040344 0.077 119.049149 1.012 120.043877 0.199 120.055672 0.11 121.050896 7.434 121.055962 0.056 122.01516 0.131 122.040077 0.407 123.022903 0.075 123.035278 0.109 124.0392 0.08 126.0662 0.071 127.041649 0.088 128.049515 6.521 129.044724 0.991 130.039978 0.189 130.065231 0.52 133.05098 0.071 134.058853 0.131 135.059875 0.181 135.063568 0.058 135.066559 32.063999 135.069122 0.308 135.072052 0.275 135.076004 0.089 136.050613 2.332 136.061798 12.647 136.064392 0.14 136.066513 0.139 137.045822 1.885 138.035004 5.195 145.05098 1.365 146.054733 0.098 146.057419 0.254 146.06012 13.692 146.067017 0.089 148.019348 0.581 148.030518 0.185 149.038681 0.06 149.70105 0.055 149.70488 0.073 149.707626 0.089 149.715042 0.26 149.717926 0.253 149.725418 0.112 150.046417 0.076 157.039429 0.076 160.061798 0.162 162.045639 0.318 162.052612 0.179 162.067322 0.27 162.069565 0.843 162.07756 100.0 162.084244 0.543 162.090149 0.14 162.092361 0.126 162.103012 0.338 162.109451 0.393 163.061539 0.555 165.045975 0.454 168.03717 0.279 170.053131 0.116 173.516998 0.165 173.52063 0.056 173.523727 0.241 173.526123 0.135 173.531113 0.137 187.055557 0.073 194.06012 0.074 196.055969 0.068 197.063553 0.169 198.071411 0.063 213.082397 0.108 223.066833 0.925 224.074692 0.491 239.097839 0.065 241.077469 6.576 249.082565 0.055 251.061768 0.512 252.069626 4.217 265.077637 0.176 267.09317 7.908 402.147247 7.935 END IONS BEGIN IONS TITLE=CCMSLIB00010130104 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130104 SCANS=380 40.520294 0.234 44.049618 1.162 44.681847 0.326 44.684265 0.229 94.04007 1.24 104.049698 0.595 108.055565 0.413 110.0401 0.47 118.040123 0.437 118.065285 0.808 119.03569 1.043 121.050972 3.007 122.040245 0.572 128.049637 1.844 130.065521 0.28 135.066711 13.382 136.06189 10.931 137.045959 0.687 138.035202 2.451 145.05127 0.521 146.060242 16.149 148.019592 0.316 162.045639 0.626 162.052399 0.352 162.077637 100.0 162.103012 0.665 162.109451 0.774 173.516998 0.326 173.523407 0.473 173.531113 0.27 241.077621 12.381 251.062119 0.363 252.069794 8.299 265.07782 0.346 267.093323 9.012 402.147247 15.617 END IONS BEGIN IONS TITLE=CCMSLIB00010130105 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130105 SCANS=381 44.049618 1.38 94.04007 1.472 104.049698 0.706 108.055565 0.49 110.0401 0.558 118.040123 0.519 118.065216 0.959 119.035583 1.238 121.050995 3.569 122.040298 0.679 128.049652 2.188 130.065521 0.332 135.066696 15.885 136.06192 8.452 137.045959 0.815 138.035187 2.909 145.05127 0.618 146.060257 19.17 148.019592 0.375 162.045685 0.645 162.052505 0.418 162.077698 100.0 162.10939 0.706 173.517166 0.272 173.522797 0.562 241.077682 9.05 251.062119 0.43 252.069824 9.851 267.093567 1.898 END IONS BEGIN IONS TITLE=CCMSLIB00010130106 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130106 SCANS=382 44.681847 2.073 44.684265 1.457 136.061707 11.725 162.077454 100.0 173.524216 2.291 173.530838 1.577 241.077255 9.504 267.092926 13.409 402.147217 99.254997 END IONS BEGIN IONS TITLE=CCMSLIB00010130107 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130107 SCANS=383 40.520294 0.234 118.06546 0.302 119.036034 0.319 121.050934 1.434 122.040154 0.325 128.049561 0.331 135.066727 2.557 136.061905 10.931 138.035339 0.318 146.060226 11.498 162.045593 0.626 162.052307 0.351 162.077621 100.0 162.103012 0.665 162.109497 0.774 173.516876 0.326 173.531357 0.27 241.077621 12.381 252.069702 3.931 265.07782 0.346 267.093353 9.012 402.149109 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010130108 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130108 SCANS=384 44.049618 1.38 94.04007 1.472 104.049698 0.706 108.055565 0.49 110.0401 0.558 118.040123 0.519 118.065216 0.959 119.035583 1.238 121.05101 3.569 122.040298 0.679 128.049652 2.188 130.065521 0.332 135.066711 15.885 136.061935 8.452 137.045959 0.815 138.035187 2.909 145.05127 0.618 146.060272 19.17 148.019592 0.375 162.045685 0.645 162.052505 0.418 162.077698 100.0 162.10939 0.706 173.522797 0.562 241.077652 9.05 251.062119 0.43 252.069839 9.851 267.093567 1.898 END IONS BEGIN IONS TITLE=CCMSLIB00010130109 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130109 SCANS=385 44.681847 2.073 44.684265 1.457 136.061707 11.725 162.077454 100.0 173.530838 1.577 241.077255 9.504 267.092926 13.409 402.147125 99.254997 END IONS BEGIN IONS TITLE=CCMSLIB00010130110 PEPMASS=402.147 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=MCE-DRUG NAME=Acalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1 INCHIAUX=DOCINCLJNAXZQF-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130110 SCANS=386 40.520294 0.234 118.06546 0.302 119.036034 0.319 121.050934 1.434 122.040154 0.325 128.049561 0.331 135.066727 2.557 136.06192 10.931 138.035339 0.318 146.060242 11.498 162.045593 0.626 162.052307 0.351 162.077637 100.0 162.103012 0.665 162.109497 0.774 173.531357 0.27 241.077606 12.381 252.069702 3.931 265.07782 0.346 267.093353 9.012 402.149109 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010130111 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130111 SCANS=387 46.129158 1.494 46.13179 2.097 51.023037 1.227 53.038685 0.594 63.022976 0.998 65.038605 4.97 77.038635 1.248 78.046448 2.722 79.054291 2.157 89.038612 0.698 91.054237 14.155 95.04921 5.542 103.054276 2.666 104.062073 3.389 105.044876 0.664 107.085365 1.729 115.054237 2.961 116.049553 0.565 117.057274 0.748 117.069992 1.534 118.065041 2.997 119.085495 36.206001 119.08783 0.727 126.046562 0.626 128.049377 0.573 128.062042 2.877 130.06517 3.235 131.0728 1.328 135.07988 1.968 139.054337 1.629 140.049606 0.675 140.062073 0.718 141.069916 6.404 142.065231 1.029 144.068207 24.334999 144.080704 2.038 145.06485 1.466 149.701096 0.678 149.704987 1.109 149.708252 0.618 149.711014 0.835 149.712845 2.194 149.714294 3.522 149.717285 3.614 149.71962 1.633 149.725845 1.137 149.730331 0.932 153.057358 0.949 154.06517 7.169 155.06044 1.397 155.072784 0.616 156.06813 0.793 157.076126 1.909 166.065292 2.899 167.073151 11.158 168.080933 13.61 169.076126 1.768 173.516876 1.104 173.520966 1.703 173.523651 2.096 173.526123 2.06 174.046753 0.578 176.058563 1.519 180.080673 0.593 181.076279 8.403 182.084381 1.315 187.054443 0.739 191.073166 0.985 192.080902 1.284 193.076218 1.712 194.084229 0.613 195.091888 26.489 198.0466 0.698 199.054459 0.591 200.062286 2.767 201.057434 0.791 202.065613 0.521 202.077866 1.104 204.081619 0.572 205.075974 0.541 206.084213 0.546 209.038651 0.568 215.085953 1.598 217.08902 1.065 222.103073 1.147 227.073166 0.741 228.081146 7.706 229.088989 5.47 230.097046 2.916 240.08139 1.012 241.088959 7.145 242.084625 0.715 242.096771 7.065 243.092346 0.815 243.104584 4.914 244.112625 6.87 245.120209 2.53 253.07637 1.49 254.083878 0.873 254.09671 1.598 255.09198 4.026 255.104675 1.539 256.112488 0.802 266.08429 0.635 267.092072 4.419 267.104462 0.595 268.099945 5.477 269.107727 6.448 270.102844 1.159 281.107941 1.904 282.115692 2.123 283.123077 2.959 284.118805 0.747 284.131836 1.37 288.127197 1.443 293.107819 0.791 294.103149 5.586 295.111023 3.736 296.118683 22.511999 297.126801 13.322 298.135284 1.583 308.118805 2.069 309.126282 1.976 310.134369 24.763 311.142212 60.369999 312.149963 27.665001 324.151001 1.234 338.12973 2.067 341.140442 12.867 343.132141 2.909 355.155487 31.799999 356.139343 2.503 370.155212 39.862 398.146484 1.257 398.150635 2.979 402.145935 1.783 415.176636 100.0 416.160095 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010130112 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130112 SCANS=388 46.129158 1.494 46.13179 2.097 91.054092 2.227 107.085365 1.729 118.064934 2.997 119.085312 21.877001 128.061844 1.572 130.06514 2.569 131.072708 1.328 135.07988 1.968 141.069824 2.426 144.068207 24.334999 144.080597 2.038 149.717819 1.654 154.065063 3.258 157.076111 1.909 167.073181 4.658 168.080917 13.61 169.07608 1.768 173.516876 1.104 173.520508 1.703 173.526016 2.06 173.527542 1.858 176.058563 1.519 181.076309 8.403 182.084564 1.315 195.091934 26.489 222.103729 1.147 230.097397 2.85 243.104767 1.354 244.113068 6.87 245.120224 2.53 269.107941 1.793 283.121277 1.246 284.131989 1.37 288.127197 1.443 295.113312 1.739 296.119324 15.825 297.127167 13.322 298.135284 1.583 310.134705 20.386999 311.142517 60.369999 312.150177 27.665001 324.151001 1.234 338.12973 2.067 341.140442 12.867 343.132629 2.909 355.155609 31.799999 356.139465 2.503 370.155273 39.862 398.146484 1.257 398.150635 2.979 402.145935 1.783 415.176636 100.0 416.160095 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010130113 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130113 SCANS=389 91.054092 3.69 107.085289 2.865 118.064934 4.965 119.085434 28.15 128.061844 2.604 130.06514 4.255 131.072708 2.199 141.069824 4.019 144.068207 40.308998 144.080597 3.375 149.717819 2.739 154.065063 5.397 157.076111 3.162 167.073181 7.716 168.080917 22.544001 169.07608 2.928 173.527542 3.078 176.058563 2.517 181.076279 13.919 182.084564 2.179 195.09198 43.877998 222.103729 1.9 230.097397 4.722 243.104767 2.243 244.113037 11.38 245.120224 4.19 269.107941 2.97 283.121277 2.064 284.131989 2.27 288.127197 2.391 295.113312 2.88 296.119415 26.214001 297.127258 22.066999 298.135284 2.623 310.134979 33.771 311.142822 100.0 312.150635 32.866001 324.151001 2.044 338.130157 2.622 341.140839 21.313 343.132843 4.76 355.156616 12.809 370.156555 7.209 END IONS BEGIN IONS TITLE=CCMSLIB00010130114 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130114 SCANS=390 46.129158 1.494 46.13179 2.097 119.085075 21.877001 135.07988 1.968 173.516876 1.104 173.526627 1.969 355.15744 1.815 370.154144 1.962 398.146484 1.257 415.176605 100.0 416.159027 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010130115 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130115 SCANS=391 107.085472 2.231 119.085464 36.452999 144.068222 13.404 168.080902 3.523 173.520508 2.997 173.525421 3.625 181.076431 3.67 195.091827 16.028 244.113281 2.098 296.118744 3.694 297.126862 7.648 310.134216 18.816 311.142212 100.0 312.149841 48.674 338.129395 3.637 341.13974 12.71 343.132446 5.117 355.155273 55.950001 356.139465 4.405 370.155182 70.135002 398.150635 5.241 402.145935 3.137 415.176849 18.207001 416.161438 3.253 END IONS BEGIN IONS TITLE=CCMSLIB00010130116 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130116 SCANS=392 91.054092 3.69 107.085289 2.865 118.064934 4.965 119.085442 28.15 128.061844 2.604 130.06514 4.255 131.072708 2.199 141.069824 4.019 144.068207 40.308998 144.080597 3.375 154.065063 5.397 157.076111 3.162 167.073181 7.716 168.080917 22.544001 169.07608 2.928 173.527542 3.078 176.058563 2.517 181.076279 13.919 182.084564 2.179 195.09198 43.877998 222.103729 1.9 230.097397 4.722 243.104767 2.243 244.113037 11.38 245.120224 4.19 269.107941 2.97 283.121277 2.064 284.131989 2.27 288.127197 2.391 295.113312 2.88 296.119415 26.214001 297.127258 22.066999 298.135284 2.623 310.134979 33.771 311.142853 100.0 312.150635 32.866001 324.151001 2.044 338.130157 2.622 341.140839 21.313 343.132843 4.76 355.156616 12.809 370.156555 7.209 END IONS BEGIN IONS TITLE=CCMSLIB00010130117 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130117 SCANS=393 46.129158 1.494 46.13179 2.097 119.085045 21.877001 135.07988 1.968 173.526627 1.969 355.15744 1.815 370.154144 1.962 398.146484 1.257 415.176575 100.0 416.159027 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010130118 PEPMASS=415.176 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=MCE-DRUG NAME=N6022 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130118 SCANS=394 107.085472 2.231 119.085449 36.452999 144.068222 13.404 168.080902 3.523 173.525421 3.625 181.076431 3.67 195.091827 16.028 244.113281 2.098 296.118744 3.694 297.126862 7.648 310.134216 18.816 311.142151 100.0 312.149841 48.674 338.129395 3.637 341.13974 12.71 343.132446 5.117 355.155273 55.950001 356.139465 4.405 370.155182 70.135002 398.150635 5.241 402.145935 3.137 415.176849 18.207001 416.161438 3.253 END IONS BEGIN IONS TITLE=CCMSLIB00010130119 PEPMASS=479.138 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=MCE-DRUG NAME=Taprenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30) INCHIAUX=MFFBXYNKZHTCEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130119 SCANS=395 41.026054 0.119 41.263748 0.078 42.033916 0.143 43.017895 0.181 50.015141 0.734 51.022964 8.872 52.018211 7.85 52.030785 0.563 53.038609 2.328 55.017864 3.468 62.015114 0.072 63.022923 0.48 64.030731 0.186 65.038559 2.651 66.046379 0.901 74.015076 0.495 75.022919 0.237 76.030716 0.741 77.038551 5.144 78.033684 0.294 78.046364 8.539 78.048409 0.143 79.017838 0.085 79.029037 0.085 79.041542 0.944 79.054192 10.1 79.05629 0.188 80.049278 0.937 81.033455 0.507 81.044556 0.204 81.069855 0.381 86.01506 0.075 87.022888 0.179 89.038536 11.696 89.041016 0.214 90.04306 0.088 90.046379 16.497 90.048874 0.273 91.054161 2.476 93.056824 0.174 93.069901 0.227 95.045471 0.074 95.04911 23.871 95.05188 0.36 96.044273 0.534 98.015068 0.215 100.030693 0.126 102.046387 2.553 103.054207 17.492001 103.057312 0.201 104.049446 1.008 105.044701 3.343 105.057289 1.198 106.041252 0.084 106.065109 2.032 107.045105 0.276 107.049095 51.436001 107.052124 0.725 107.055626 0.18 108.056862 0.736 111.022873 0.081 113.03849 0.106 114.033791 0.125 115.041626 0.459 115.054199 0.273 116.049446 0.391 117.057289 1.304 117.069893 0.096 118.065109 0.424 119.049126 0.317 121.064659 0.587 122.036171 0.147 126.046425 0.374 127.054199 1.421 128.04953 0.462 128.062027 15.235 128.064209 0.15 128.06752 0.078 129.044693 0.213 129.057251 0.386 129.069839 0.901 130.059357 0.118 130.065109 21.787001 130.07077 0.16 131.060333 0.08 131.073135 0.096 132.044327 0.283 133.0522 1.536 134.060043 0.697 137.059769 1.488 139.054184 0.249 140.049484 0.128 142.052597 1.458 144.011368 0.711 144.068207 0.264 145.064789 3.187 145.076355 0.343 146.059937 0.407 147.043518 0.239 149.711655 0.118 149.714264 0.177 149.716248 0.37 150.046448 0.322 152.062057 0.256 155.060318 1.864 156.068222 1.099 157.066086 0.264 157.068329 0.448 157.076035 100.0 157.08371 0.722 157.085815 0.182 157.099731 0.419 157.106857 0.43 158.079056 0.078 158.083496 0.517 159.072769 0.548 159.091629 0.301 161.038483 0.084 162.046661 0.163 163.054306 0.565 164.062119 0.208 165.022125 0.254 165.028519 0.179 165.046417 0.26 165.054749 38.296001 165.062988 0.246 165.069962 1.257 165.080795 0.21 165.087448 0.297 166.065155 0.105 167.085709 0.276 168.068375 0.14 169.006973 0.212 169.064865 0.083 169.076279 1.031 170.084061 0.271 172.087204 1.144 173.52179 0.223 173.525024 0.304 173.529495 0.2 174.046646 0.21 176.062271 0.209 177.069962 0.173 184.087234 0.723 187.054321 0.172 188.062088 0.078 189.070053 0.193 190.065201 0.184 191.073029 0.299 192.065628 4.704 192.080734 0.182 193.064743 0.124 194.072891 0.1 195.080582 1.175 200.062164 0.149 201.057404 0.096 202.065567 0.081 217.088959 0.083 220.075958 0.099 221.084091 0.087 233.1073 0.074 248.094666 0.08 261.102844 0.584 262.110382 0.165 262.133667 0.102 263.118256 2.331 277.06543 0.167 278.130676 0.262 290.129944 1.256 313.075562 0.24 335.069702 0.995 336.134674 0.637 433.133514 0.393 479.138458 4.563 END IONS BEGIN IONS TITLE=CCMSLIB00010130120 PEPMASS=479.138 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=MCE-DRUG NAME=Taprenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30) INCHIAUX=MFFBXYNKZHTCEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130120 SCANS=396 53.038609 0.257 78.033638 0.445 79.041527 1.43 79.054047 0.742 80.049278 1.42 81.044479 0.309 90.0466 0.339 91.054085 1.938 93.056824 0.263 93.069901 0.344 95.048958 0.767 96.044243 0.809 103.054199 1.204 105.044502 0.259 106.06498 0.321 107.049042 20.521 107.056503 0.272 108.056862 1.114 117.057213 0.284 118.065269 0.316 119.049149 0.481 121.064659 0.889 128.062012 4.7 129.069794 1.094 130.065079 3.701 134.060089 0.418 137.059784 0.967 144.011368 1.077 144.068207 0.4 145.064758 1.143 145.076355 0.519 146.059784 0.456 147.043518 0.361 149.715958 0.459 155.060181 0.858 156.068298 0.404 157.07608 100.0 157.099731 0.635 157.106857 0.651 158.083359 0.783 159.072769 0.83 159.091629 0.456 165.022125 0.385 165.028519 0.271 165.054794 57.120998 165.080795 0.318 165.087448 0.45 167.085754 0.418 169.006973 0.321 169.076309 1.562 170.084061 0.41 172.087204 1.733 173.525284 0.435 173.529495 0.304 184.087234 1.096 192.065826 3.284 195.080597 1.779 261.102997 0.884 263.118652 2.122 277.06543 0.254 278.130676 0.397 290.129944 1.903 313.075562 0.363 335.069702 1.507 336.134674 0.964 433.133514 0.595 479.138458 6.911 END IONS BEGIN IONS TITLE=CCMSLIB00010130121 PEPMASS=479.138 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=MCE-DRUG NAME=Taprenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30) INCHIAUX=MFFBXYNKZHTCEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130121 SCANS=397 53.038609 0.257 78.033768 0.445 79.041527 1.43 79.054047 0.742 80.049301 1.42 90.0466 0.339 91.054085 1.938 93.056824 0.263 93.069862 0.344 95.048958 0.767 96.044289 0.809 103.054199 1.204 105.044502 0.259 106.06498 0.321 107.049042 20.521 107.056503 0.272 108.056862 1.114 117.057213 0.284 118.065269 0.316 119.049255 0.467 121.064758 0.326 128.061996 4.7 129.069794 1.094 130.065079 3.701 134.060043 0.418 137.059708 0.967 144.011215 0.697 144.068207 0.4 145.064758 1.143 145.076355 0.519 146.059845 0.456 149.715958 0.459 155.060181 0.858 156.068298 0.404 157.076096 100.0 157.099731 0.635 157.106857 0.651 158.083344 0.783 159.07283 0.83 159.091736 0.456 165.054825 34.602001 167.085754 0.418 169.006973 0.321 169.07637 1.562 170.08403 0.41 172.087265 1.733 184.087311 0.94 192.06601 1.148 195.080719 1.389 261.10257 0.356 263.118561 0.388 290.129974 0.55 END IONS BEGIN IONS TITLE=CCMSLIB00010130122 PEPMASS=479.138 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=MCE-DRUG NAME=Taprenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30) INCHIAUX=MFFBXYNKZHTCEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130122 SCANS=398 157.076141 100.0 165.054871 57.164001 173.529495 3.858 192.065781 17.909 335.069794 19.16 336.134247 5.882 433.133118 6.334 479.138458 87.859001 END IONS BEGIN IONS TITLE=CCMSLIB00010130123 PEPMASS=479.138 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=MCE-DRUG NAME=Taprenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30) INCHIAUX=MFFBXYNKZHTCEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130123 SCANS=399 78.033432 0.343 79.041527 0.32 80.049225 0.813 81.044479 0.388 91.054092 0.741 93.069946 0.42 96.044144 0.48 107.049034 8.144 108.056862 0.743 119.049042 0.603 121.064621 1.116 128.062088 0.759 130.065048 0.572 134.06015 0.344 137.059921 0.715 144.011475 1.352 146.059692 0.33 147.043518 0.453 157.07605 100.0 157.106873 0.649 158.083374 0.538 159.072693 0.764 159.091522 0.512 165.022125 0.483 165.028519 0.34 165.054779 71.689003 165.080795 0.399 165.087448 0.565 169.076233 1.657 170.084091 0.423 172.087128 1.488 173.525284 0.546 184.087158 1.375 192.065796 4.122 195.080505 2.233 261.10318 1.109 263.118683 2.663 277.06543 0.318 278.130676 0.498 290.129944 2.388 313.075562 0.455 335.069153 0.325 336.134857 1.21 433.13385 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010130124 PEPMASS=500.188 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=MCE-DRUG NAME=Firategrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1 INCHIAUX=YLFZHHDVRSYTKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130124 SCANS=400 57.013523 1.245 59.048988 0.41 62.015171 0.515 63.022934 29.559 74.015083 0.49 75.022926 0.439 83.029121 2.094 87.022964 0.331 89.038551 0.217 90.998985 0.257 91.054214 0.239 93.013535 3.099 98.015091 0.235 102.046478 0.219 105.069916 0.246 109.028458 0.34 111.024048 3.078 113.019783 2.814 113.038651 0.188 115.054253 0.443 117.057289 0.199 121.044884 0.215 126.046478 0.408 127.0354 0.555 129.034637 0.171 129.044754 0.2 129.069946 0.197 131.030319 3.279 139.030197 0.177 139.035477 0.71 139.054291 0.557 140.062119 0.237 140.988831 0.481 141.014557 100.0 141.021194 0.391 141.025833 16.330999 141.035599 0.605 141.040497 0.622 141.050522 0.59 141.069992 0.446 149.038773 0.192 149.704391 0.155 149.708435 0.237 149.711853 0.658 149.715363 1.216 149.718307 0.917 149.722153 0.233 149.727798 0.162 150.046524 1.294 151.054352 0.38 152.062134 0.474 153.069901 0.571 154.077759 0.613 155.085495 0.827 161.05986 0.286 164.030746 0.422 165.070038 3.4 166.077942 0.73 167.073196 0.573 167.085785 0.477 168.057144 1.845 169.065216 0.263 173.517746 0.49 173.52359 0.682 173.526169 0.55 173.530457 0.41 178.077789 0.627 179.085587 0.409 180.080887 0.22 181.065063 0.567 181.088943 0.179 181.101318 0.2 182.041412 0.716 182.072861 0.648 182.09668 1.733 183.08078 0.71 184.088409 0.262 189.070068 0.203 190.077911 0.197 191.073395 0.186 191.085709 0.212 192.080933 0.307 193.065033 0.227 193.088852 0.252 194.072906 1.303 194.096695 0.258 195.080658 0.873 196.052078 0.28 196.088425 0.157 197.096329 1.073 208.088623 0.189 209.083817 0.614 209.096283 1.147 210.067825 0.413 210.091675 0.523 210.104095 0.207 211.075714 3.119 215.098984 0.369 220.076279 0.227 221.060165 0.317 221.08374 0.209 222.09169 0.902 223.075699 0.526 224.083389 0.405 224.107376 0.402 225.09137 0.799 225.115265 1.658 226.099533 0.408 227.107269 0.547 236.107391 0.192 237.078934 0.462 237.091522 0.403 238.086639 1.471 238.099075 0.911 240.115005 1.311 240.138962 0.158 241.123032 1.076 252.102493 0.929 253.110001 0.346 253.122375 1.387 257.076324 0.233 267.126434 0.413 268.068848 0.309 268.133698 13.419 270.084198 0.313 275.066925 0.161 283.096954 0.403 297.112976 1.061 297.150879 0.353 314.13916 0.57 314.176453 1.268 325.144043 0.955 334.104126 0.239 335.088104 0.169 365.135071 0.428 377.122772 0.194 408.141418 4.756 411.178436 2.592 454.145447 0.626 454.18396 12.785 482.179749 0.484 500.191193 0.616 END IONS BEGIN IONS TITLE=CCMSLIB00010130125 PEPMASS=500.188 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=MCE-DRUG NAME=Firategrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1 INCHIAUX=YLFZHHDVRSYTKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130125 SCANS=401 59.048847 0.41 63.022705 0.633 111.023918 0.43 113.019852 0.316 131.030029 0.405 140.988831 0.481 141.014435 100.0 141.025406 3.522 141.035599 0.605 141.040497 0.622 141.049744 0.59 165.069885 0.574 166.07811 0.419 167.085846 0.33 173.517746 0.49 173.530457 0.41 178.07753 0.444 179.085266 0.406 182.041382 0.417 194.072998 0.767 195.080734 0.753 209.096268 1.147 211.075989 1.045 215.098984 0.369 222.091507 0.317 223.075775 0.526 224.083511 0.344 225.091187 0.601 225.11615 0.46 226.099991 0.408 227.107483 0.547 237.091705 0.403 238.098984 0.911 240.115051 1.311 241.123276 1.076 252.10289 0.645 253.121628 0.582 267.126434 0.413 268.133698 13.419 283.096954 0.403 297.113098 1.061 297.150879 0.353 314.13916 0.57 314.176453 1.268 325.144043 0.955 365.135254 0.428 408.142334 4.756 411.17865 2.592 454.184448 12.785 482.179749 0.484 500.191193 0.616 END IONS BEGIN IONS TITLE=CCMSLIB00010130126 PEPMASS=500.188 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=MCE-DRUG NAME=Firategrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1 INCHIAUX=YLFZHHDVRSYTKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130126 SCANS=402 59.049065 0.315 63.022705 0.633 111.023918 0.43 113.019852 0.316 131.030029 0.405 140.988831 0.481 141.014542 100.0 141.025406 3.522 141.035599 0.605 141.040497 0.622 141.049683 0.59 165.069885 0.574 166.07811 0.419 167.085846 0.33 178.07753 0.444 179.085266 0.406 182.041382 0.417 194.072998 0.767 195.080734 0.753 209.096588 1.147 211.075989 1.045 215.098984 0.369 222.091507 0.317 223.075775 0.526 224.083511 0.344 225.091187 0.601 225.11615 0.46 226.099991 0.408 227.107483 0.547 237.091705 0.403 238.098984 0.911 240.115051 1.311 241.123276 1.076 252.10289 0.645 253.121185 0.582 268.133972 4.325 297.113647 0.506 297.150879 0.353 408.141937 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010130127 PEPMASS=500.188 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=MCE-DRUG NAME=Firategrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1 INCHIAUX=YLFZHHDVRSYTKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130127 SCANS=403 59.048679 1.579 141.013992 100.0 141.049835 1.613 173.517746 1.883 209.095779 2.841 238.098999 2.441 253.122345 1.364 267.126434 1.589 268.133423 51.616001 283.096954 1.549 297.112457 4.082 314.175812 4.878 325.144043 3.675 365.135254 1.644 408.142303 18.292999 411.17804 9.968 454.183899 20.798 END IONS BEGIN IONS TITLE=CCMSLIB00010130128 PEPMASS=500.188 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=MCE-DRUG NAME=Firategrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1 INCHIAUX=YLFZHHDVRSYTKT-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130128 SCANS=404 141.014664 16.385 173.530457 3.205 268.134399 28.388 297.113861 3.998 314.13916 4.457 314.177307 7.198 408.142609 10.383 411.179565 13.377 454.184692 100.0 482.179749 3.789 500.191193 4.815 END IONS BEGIN IONS TITLE=CCMSLIB00010130129 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130129 SCANS=405 41.038647 0.387 42.033844 0.46 43.01783 2.256 50.015163 1.141 51.022976 8.059 51.529568 0.112 52.030804 5.222 53.038616 1.406 55.017895 0.599 55.054268 0.136 56.049461 0.683 60.044319 2.861 63.022938 1.071 65.038574 10.061 67.041626 0.184 67.054214 0.215 68.049461 0.302 70.065002 0.719 72.04425 0.254 75.022964 0.108 76.030746 0.604 77.038567 11.981 78.046387 50.240002 78.048431 0.733 78.050537 0.149 79.017822 0.304 79.05423 0.239 80.049454 0.323 81.0336 0.117 84.044266 0.387 89.038567 1.068 90.046265 0.136 91.054207 23.677999 91.057053 0.274 93.069847 0.688 95.049133 12.053 98.059967 2.284 102.046387 1.834 103.054222 0.746 104.049492 0.683 104.062042 0.721 105.044746 1.751 105.069855 0.342 106.041313 4.132 107.049149 0.674 109.064819 0.163 115.05423 7.363 116.062042 3.734 117.057289 0.594 117.069901 0.52 118.041374 0.115 118.065048 0.301 119.07299 0.136 119.08548 0.223 121.055038 0.13 121.059532 0.384 121.064774 100.0 121.068146 0.974 121.070129 0.841 121.073105 0.667 121.084961 0.42 126.046448 0.361 127.054245 1.037 128.062057 1.137 129.069992 0.221 130.041397 0.612 130.065155 0.791 131.049149 0.671 131.072937 0.584 132.044464 0.779 132.057053 0.682 133.064911 0.293 134.060165 0.36 135.08046 0.288 143.072876 0.209 144.056992 8.311 144.059662 0.113 144.08078 0.686 145.052338 0.215 145.064804 2.08 145.088684 0.612 146.060043 0.164 146.072586 0.27 147.067886 0.937 147.08046 7.635 148.075729 0.332 149.096024 0.603 149.714066 0.26 149.716019 0.414 150.091263 1.517 154.065079 0.146 155.06041 0.92 156.081009 0.327 157.088593 0.288 158.060135 0.706 159.08049 10.743 160.075974 0.526 161.096207 1.066 162.091476 0.362 163.098953 0.235 171.080673 0.896 172.075821 0.225 173.08374 1.641 173.515915 0.189 173.521942 0.2 173.523834 0.245 173.530487 0.186 176.106903 0.245 177.091049 0.465 186.091568 0.2 188.107086 12.234 189.091141 0.757 206.106277 0.298 206.108536 0.169 206.117752 41.313999 206.126953 0.215 206.12912 0.27 224.128311 0.959 266.138855 25.5 END IONS BEGIN IONS TITLE=CCMSLIB00010130130 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130130 SCANS=406 42.033829 0.835 43.01783 4.096 53.038574 0.449 55.017952 0.432 56.049458 1.24 60.044319 5.195 65.038475 0.383 68.049461 0.548 70.064987 1.305 72.04425 0.461 77.038528 0.642 78.046272 0.885 80.049438 0.554 84.044266 0.702 91.054108 7.612 93.069687 0.65 95.049034 3.305 98.059967 4.148 105.044968 0.428 105.069801 0.621 106.041206 0.641 107.049156 0.572 115.054222 0.696 117.069962 0.687 118.064987 0.546 121.064728 100.0 121.073105 1.212 121.084961 0.763 128.062012 0.658 129.070251 0.402 130.041687 0.613 130.065201 0.409 131.049118 0.417 131.072876 0.774 132.044662 0.472 132.057037 0.487 133.065079 0.531 134.060211 0.654 135.080429 0.523 144.057114 4.402 145.06485 3.777 145.089127 0.534 146.072556 0.49 147.067841 0.962 147.08046 4.336 148.07576 0.42 149.095871 0.673 150.091263 2.754 156.081375 0.593 157.088379 0.43 158.060181 0.723 159.080475 6.603 160.076324 0.511 161.096237 1.935 162.091614 0.587 163.098648 0.381 171.080765 1.627 173.083817 1.242 173.515915 0.344 173.5224 0.363 173.524429 0.445 173.530487 0.338 176.106903 0.446 177.091049 0.843 188.107056 10.108 189.091141 1.375 206.117767 36.550999 224.128311 1.742 266.138855 46.300999 END IONS BEGIN IONS TITLE=CCMSLIB00010130131 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130131 SCANS=407 42.033829 0.835 43.017811 4.096 53.038574 0.449 55.017952 0.432 56.049393 0.763 60.044273 5.195 65.038475 0.383 68.049423 0.548 70.064926 1.305 72.04435 0.411 77.038528 0.642 78.046272 0.885 80.049438 0.554 84.044266 0.702 91.054115 7.612 93.069687 0.65 95.049034 3.305 105.044968 0.428 105.069801 0.621 106.041206 0.641 107.049156 0.572 115.054222 0.696 117.069962 0.687 118.064987 0.546 121.064735 100.0 121.073135 1.212 121.085052 0.763 128.062012 0.658 129.070251 0.402 130.041687 0.613 130.065201 0.409 131.049118 0.417 131.072876 0.774 132.044662 0.472 132.057037 0.487 133.065079 0.531 134.060211 0.654 135.080704 0.523 144.057129 4.402 145.064926 3.483 145.089127 0.534 146.072556 0.49 147.067841 0.962 147.080673 1.388 148.07576 0.42 149.096039 0.402 156.081375 0.593 157.088379 0.43 158.060181 0.723 159.080887 1.131 160.076324 0.511 161.096069 0.374 162.09166 0.587 163.098648 0.381 171.081253 0.709 173.083939 1.242 173.5224 0.363 206.118988 0.416 END IONS BEGIN IONS TITLE=CCMSLIB00010130132 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130132 SCANS=408 43.017887 1.483 56.049503 1.484 60.044346 4.676 68.049515 0.488 70.065002 1.515 72.044159 0.552 84.044266 0.512 91.053947 0.542 98.059937 4.965 121.06469 100.0 121.073051 1.366 121.084854 0.747 135.080063 0.483 144.057007 1.205 145.064743 4.521 147.080429 5.19 149.095764 0.806 150.091232 3.296 159.080414 7.903 161.096313 2.316 162.091553 0.664 171.080688 1.948 173.083649 1.112 173.515915 0.412 173.530487 0.405 177.091156 0.819 188.106995 11.031 189.091049 1.646 206.117737 35.453999 224.12822 2.085 266.138824 10.341 END IONS BEGIN IONS TITLE=CCMSLIB00010130133 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130133 SCANS=409 56.049454 1.672 60.044392 3.987 70.065071 1.264 98.060005 7.448 121.064781 77.542 121.073143 1.041 145.064911 5.078 147.080368 5.451 150.091309 4.545 159.08046 10.024 161.096176 2.487 171.080444 1.559 173.524429 0.962 176.106903 0.962 177.090958 1.822 188.107117 21.832001 189.091248 2.599 206.117783 78.941002 224.128433 3.166 266.138855 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130134 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130134 SCANS=410 42.033829 0.835 43.017815 4.096 53.038574 0.449 55.017952 0.432 56.049393 0.763 60.044266 5.195 65.038475 0.383 68.049423 0.548 70.064926 1.305 72.04435 0.411 77.038528 0.642 78.046272 0.885 80.049438 0.554 84.044266 0.702 91.054108 7.612 93.069687 0.65 95.049034 3.305 105.044968 0.428 105.069801 0.621 106.041206 0.641 107.049156 0.572 115.054222 0.696 117.069962 0.687 118.064987 0.546 121.064743 100.0 121.073135 1.212 121.085052 0.763 128.062012 0.658 129.070251 0.402 130.041687 0.613 130.065201 0.409 131.049118 0.417 131.072876 0.774 132.044662 0.472 132.057037 0.487 133.065079 0.531 134.060211 0.654 135.080704 0.523 144.057098 4.402 145.064926 3.483 145.089127 0.534 146.072556 0.49 147.067841 0.962 147.080673 1.388 148.07576 0.42 149.096039 0.402 156.081375 0.593 157.088379 0.43 158.060181 0.723 159.080887 1.131 160.076324 0.511 161.096069 0.374 162.09166 0.587 163.098648 0.381 171.081253 0.709 173.083939 1.242 173.5224 0.363 206.118988 0.416 END IONS BEGIN IONS TITLE=CCMSLIB00010130135 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130135 SCANS=411 60.044228 4.574 98.05983 4.274 121.064636 100.0 145.064941 5.63 147.080597 3.389 150.090988 3.069 159.080521 8.591 171.080612 2.663 173.515915 2.272 173.530487 2.235 188.107071 9.046 206.118027 29.700001 224.129471 2.441 266.139557 9.938 END IONS BEGIN IONS TITLE=CCMSLIB00010130136 PEPMASS=266.139 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=MCE-DRUG NAME=anisomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=YKJYKKNCCRKFSL-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130136 SCANS=412 60.044529 4.314 98.060081 5.875 121.065002 76.885002 145.065125 4.432 147.08049 4.575 150.091431 3.733 159.080719 8.685 188.107468 21.110001 206.118164 72.543999 266.139221 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130137 PEPMASS=306.089 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=MCE-DRUG NAME=fenoldopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1 INCHI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 INCHIAUX=TVURRHSHRRELCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130137 SCANS=413 56.964638 6.032 79.020927 4.583 79.054031 3.191 86.00309 1.322 91.053947 5.985 95.048927 4.661 98.975212 1.795 107.048889 100.0 107.056427 1.667 107.085358 2.101 117.069489 1.352 119.048904 2.875 119.085327 2.247 121.064705 1.913 125.015099 19.125999 131.049042 7.705 132.016586 2.244 135.080078 1.629 136.051651 2.595 136.075333 7.394 141.021484 6.766 141.523087 2.683 145.064407 2.882 147.044037 1.671 148.051712 2.795 148.075668 1.733 149.015213 6.5 149.708694 1.319 149.711273 2.418 149.723419 1.421 150.026703 1.725 153.009888 4.301 157.004883 4.554 159.044006 2.805 160.051773 9.599 165.010162 2.467 171.020676 7.754 173.52034 1.367 176.070999 2.187 177.010376 7.699 177.07869 5.023 179.085587 1.693 183.020981 1.426 195.020584 11.723 198.031509 2.072 199.053238 2.142 199.554626 3.478 207.080429 3.792 208.058289 1.883 208.088669 2.974 208.560516 2.147 209.057541 1.468 212.04718 15.304 228.928894 1.392 235.076645 1.316 236.084518 1.394 239.070267 2.953 253.086105 2.501 254.094055 1.65 289.062897 13.437 306.089447 45.328999 END IONS BEGIN IONS TITLE=CCMSLIB00010130138 PEPMASS=306.089 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=MCE-DRUG NAME=fenoldopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1 INCHI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 INCHIAUX=TVURRHSHRRELCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130138 SCANS=414 56.964638 6.032 79.021004 4.583 79.054031 3.191 86.00309 1.322 91.053947 5.985 95.048927 4.661 98.975212 1.795 107.048943 100.0 107.056427 1.667 107.085358 2.101 117.069489 1.352 119.048904 2.875 119.08548 2.247 121.064705 1.913 125.015099 19.125999 131.049042 7.705 136.051651 2.595 136.075363 1.667 145.064468 2.882 147.044037 1.671 148.051712 2.795 148.075668 1.733 149.015213 6.5 149.711273 2.418 153.009888 4.301 157.005142 4.554 159.044006 2.805 160.051773 9.599 165.010162 2.467 171.020828 7.754 176.070999 2.187 177.010376 7.699 177.07869 5.023 179.085587 1.693 195.021164 1.468 198.031906 2.072 207.080429 3.792 208.088669 2.974 235.076645 1.316 236.084518 1.394 239.070267 2.953 254.094574 1.378 END IONS BEGIN IONS TITLE=CCMSLIB00010130139 PEPMASS=306.089 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=MCE-DRUG NAME=fenoldopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1 INCHI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 INCHIAUX=TVURRHSHRRELCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130139 SCANS=415 79.020775 5.205 107.048721 66.862999 119.085136 3.952 132.016586 4.951 135.080078 3.593 136.075317 16.312 141.021484 14.927 141.523087 5.919 145.064301 4.477 149.708694 2.911 149.723419 3.135 150.026703 3.805 157.004623 9.786 171.020508 15.677 173.52034 3.016 183.020981 3.147 195.020523 25.862 198.031052 4.024 199.053238 4.726 199.554626 7.673 208.058289 4.154 208.560516 4.736 209.057541 3.24 212.04718 33.762001 228.928894 3.071 253.086105 5.517 254.093613 3.639 289.062897 29.643 306.089447 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130140 PEPMASS=306.089 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=MCE-DRUG NAME=fenoldopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1 INCHI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 INCHIAUX=TVURRHSHRRELCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130140 SCANS=416 79.020752 4.207 107.048782 66.862999 119.08519 2.982 132.016586 4.951 135.080124 3.472 136.075409 15.166 141.02153 11.105 141.523132 4.66 145.064407 4.247 157.00473 8.807 171.02063 15.329 183.020981 3.147 195.020599 22.837 199.053238 4.726 199.554596 7.673 208.059021 4.066 212.047287 33.762001 228.928894 3.071 253.086441 4.246 254.093826 3.639 289.06308 25.656 306.08963 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130141 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130141 SCANS=417 51.023003 0.532 52.018253 0.447 52.030811 0.219 53.038643 0.127 54.033878 19.357 55.017921 0.296 56.049591 0.206 57.013523 5.743 59.029156 0.849 60.014477 0.162 61.007294 0.23 62.015118 0.195 63.022934 1.235 64.018234 1.525 65.038582 0.417 66.033882 0.555 66.046402 0.121 67.041672 0.664 75.022972 0.948 77.013542 0.176 77.038567 1.036 78.033875 0.193 78.046387 0.903 79.029037 0.229 79.041634 0.377 79.054207 1.71 80.049454 0.342 81.013489 5.779 81.044739 1.205 82.008736 0.528 82.028786 0.47 83.029144 5.641 84.037071 0.119 85.007263 0.366 86.015091 0.18 87.022919 0.532 88.018158 1.898 88.030716 0.113 89.038574 2.533 90.033829 0.188 91.054169 0.153 92.036972 0.301 92.049477 0.313 93.044899 0.144 93.057297 0.638 94.028786 0.195 95.029221 0.464 95.049141 1.333 96.037003 0.253 96.044403 0.251 98.015167 0.116 100.018173 0.647 100.039383 0.196 104.049438 2.165 105.013512 1.842 105.033554 0.147 105.044746 0.242 105.057281 1.789 106.008774 0.475 106.021324 0.4 106.040031 0.306 106.065109 3.481 107.02916 3.934 107.031357 0.122 107.048912 0.339 108.024406 2.159 108.037003 0.647 109.039696 12.19 109.041725 0.208 109.044891 0.488 110.040115 2.501 111.010338 0.264 111.022926 0.406 111.047935 0.853 112.018188 1.416 113.039772 1.802 114.033882 0.3 115.041656 0.489 116.049454 1.47 117.057266 0.798 118.052544 0.172 118.064972 1.072 119.049248 0.127 120.024475 0.217 120.031876 0.147 120.037025 0.276 121.032318 0.848 121.044861 0.603 122.040131 0.814 123.03537 1.44 126.034927 0.573 127.041656 0.162 128.049545 0.783 129.044846 0.326 130.021393 0.146 131.029175 26.070999 131.031448 0.312 131.034775 0.143 131.060379 0.275 132.024429 4.436 132.037048 0.148 132.044464 0.139 132.068268 0.539 132.080811 0.143 133.032257 0.275 133.044891 2.539 133.052246 4.435 133.07605 9.393 134.03511 0.124 134.040146 3.927 134.060059 8.326 135.047989 3.062 135.067825 0.808 136.043137 0.194 137.026077 0.138 137.051208 0.165 138.033905 3.863 139.029175 0.149 140.049469 0.215 146.040176 1.15 146.052795 0.142 147.035461 0.786 147.047974 0.72 148.03064 1.181 148.043198 0.412 148.055786 5.448 149.039825 0.188 149.709137 0.226 149.71553 0.533 149.717636 0.4 149.72084 0.251 149.723724 0.231 149.725815 0.194 150.034988 0.323 152.050751 1.164 155.060455 1.395 156.024445 0.31 156.044464 0.227 157.032288 0.911 157.044891 0.356 158.025894 0.118 158.028061 0.135 158.030243 0.24 158.032394 0.783 158.040115 100.0 158.04744 0.681 158.050186 0.24 159.03537 0.702 159.047913 0.262 160.043259 1.594 160.055771 0.16 161.051132 0.859 162.058975 0.318 164.036972 0.146 164.05069 0.207 165.044922 7.601 166.052841 0.164 171.035446 0.357 172.055832 0.135 173.051178 1.237 173.518829 0.374 173.522491 0.432 173.525085 0.454 173.531265 0.287 174.05896 1.071 175.043091 0.664 175.066757 9.415 176.050858 1.437 177.046097 0.408 180.055893 0.136 182.047806 0.188 182.071655 0.43 183.035492 0.902 183.055511 1.447 184.04335 3.856 185.041351 0.365 185.051132 47.655998 185.058502 0.164 185.060822 0.319 186.04657 0.149 186.059006 0.42 187.066757 0.155 189.046234 0.124 191.048004 0.416 192.055832 2.248 193.051102 0.846 193.063736 0.233 193.077423 0.115 195.035522 0.131 196.042816 1.709 200.062149 0.311 201.05864 0.207 201.069946 2.639 202.077744 6.522 203.061798 2.651 210.066528 0.416 211.054398 3.807 212.057785 0.281 212.06221 16.493 213.070038 0.672 214.077957 0.892 229.064941 0.339 230.055878 0.11 230.059143 0.322 230.062241 0.23 230.0728 47.209 230.086136 0.249 239.048965 0.165 239.072998 0.133 239.99971 0.393 240.013336 0.333 240.036575 0.864 240.042557 0.676 240.045807 0.409 240.057129 96.135002 240.065598 0.222 240.068314 1.173 240.071533 0.368 240.11438 0.285 242.072632 0.366 257.083984 0.703 452.118958 8.528 END IONS BEGIN IONS TITLE=CCMSLIB00010130142 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130142 SCANS=418 104.049194 0.94 105.057198 1.687 106.065071 0.781 116.049385 1.166 117.057213 1.493 118.064972 2.005 133.052124 4.373 133.075928 7.278 134.059998 5.337 135.067795 1.512 149.72084 0.47 158.040115 15.842 165.045059 0.834 173.518829 0.7 173.525497 0.849 173.531265 0.536 176.050476 0.518 184.043015 0.417 185.051208 22.525999 192.055939 0.966 196.042816 3.197 203.061981 2.276 210.066742 0.533 211.054901 1.066 212.062302 15.643 213.070053 1.258 214.077988 1.577 230.072952 65.157997 239.99971 0.736 240.013336 0.623 240.036102 1.616 240.057343 100.0 240.11438 0.533 242.072617 0.684 257.083984 1.315 452.118958 15.953 END IONS BEGIN IONS TITLE=CCMSLIB00010130143 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130143 SCANS=419 104.049194 1.442 105.05719 2.589 106.065056 1.198 116.049301 1.789 117.057182 2.291 118.065002 3.077 133.05217 6.711 133.075958 10.88 134.060028 8.191 135.067566 0.978 158.0401 24.313 165.045059 1.28 173.525497 1.303 173.531418 0.693 176.050476 0.795 185.051208 34.570999 192.055939 1.483 196.042847 1.373 203.061981 3.493 210.066742 0.818 211.054901 1.637 212.062317 24.009001 213.070282 1.93 214.077988 2.421 230.072983 100.0 240.057541 36.786999 242.072876 1.05 257.08493 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010130144 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130144 SCANS=420 149.72084 2.948 173.517929 3.723 173.531128 3.361 196.042664 5.038 240.057114 93.615997 452.118958 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130145 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130145 SCANS=421 105.057228 0.37 106.065102 0.424 116.049637 0.379 117.057259 0.951 118.064911 0.97 133.052078 4.022 133.075897 7.278 134.059967 4.755 135.067902 1.512 158.040359 1.217 173.519608 0.7 184.043015 0.417 185.051147 2.745 196.042862 3.197 212.062286 4.985 213.069199 0.35 214.077972 1.446 230.072891 43.334 239.99971 0.736 240.013336 0.623 240.036102 1.616 240.057343 100.0 240.11438 0.533 242.07222 0.459 257.083618 1.315 END IONS BEGIN IONS TITLE=CCMSLIB00010130146 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130146 SCANS=422 104.049194 1.442 105.05719 2.589 106.065056 1.198 116.049301 1.789 117.057182 2.291 118.065002 3.077 133.052185 6.711 133.075974 10.88 134.060043 8.191 135.067566 0.978 158.040131 24.313 165.045059 1.28 173.525497 1.303 176.050476 0.795 185.051254 34.570999 192.055939 1.483 196.042847 1.373 203.061981 3.493 210.066742 0.818 211.054901 1.637 212.062347 24.009001 213.070282 1.93 214.077866 2.421 230.073013 100.0 240.057587 36.786999 242.072876 1.05 257.08493 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010130147 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130147 SCANS=423 149.72084 2.948 173.531128 3.361 196.042664 5.038 240.057053 93.615997 452.118652 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130148 PEPMASS=452.119 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=MCE-DRUG NAME=CCR1 antagonist 8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1nccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) INCHIAUX=PXQATVYJKMMHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130148 SCANS=424 105.057228 0.37 106.065102 0.424 116.049637 0.379 117.057259 0.951 118.064911 0.97 133.052124 4.022 133.075928 7.278 134.059998 4.755 135.067902 1.512 158.040359 1.217 173.520294 0.7 184.043015 0.417 185.051193 2.745 196.042892 3.197 212.062363 4.985 213.069199 0.35 214.077972 1.446 230.072937 43.334 239.99971 0.736 240.013336 0.623 240.036102 1.616 240.057373 100.0 240.11438 0.533 242.07222 0.459 257.083618 1.315 END IONS BEGIN IONS TITLE=CCMSLIB00010130149 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130149 SCANS=425 42.033882 1.727 56.049194 1.203 59.060242 37.386002 62.015118 1.247 63.02293 8.785 65.038567 4.569 75.022942 0.841 78.033821 0.684 79.054077 1.513 83.060349 1.127 85.039444 13.901 87.022957 1.005 88.030724 1.317 89.038559 13.065 90.033783 0.491 90.046425 1.066 91.054092 23.93 92.049454 0.564 96.044319 0.651 97.075897 3.697 102.046394 0.509 106.06501 7.654 107.04892 1.199 110.06002 0.449 111.055023 3.794 112.0868 1.575 113.038559 2.014 114.046402 4.263 115.05423 32.752998 115.056725 0.548 116.049461 5.254 117.057304 1.484 125.070709 1.881 130.064972 1.081 132.056992 1.226 134.060043 5.289 140.049484 3.86 141.054092 0.472 141.057312 25.563999 141.060684 0.52 142.058746 0.511 142.06517 95.696999 142.068085 0.552 142.071548 0.536 143.072968 21.433001 144.080704 1.144 148.07579 1.239 149.107361 4.473 149.701294 0.702 149.707565 1.021 149.711243 1.4 149.715866 1.642 149.724472 0.966 149.731491 0.486 155.060257 1.144 156.0811 2.19 157.07605 1.63 159.091736 19.014 160.075806 100.0 160.091263 1.12 173.515244 1.326 173.521896 1.9 173.525757 2.837 173.529953 2.176 173.53334 1.514 180.077179 2.117 183.09201 1.484 185.070786 1.676 187.015839 3.866 192.113358 11.291 197.107986 1.849 228.042801 4.828 252.113846 4.829 297.064606 1.186 312.111694 2.02 324.112518 4.098 325.059906 3.336 368.102234 2.368 412.109467 1.317 438.12381 1.759 440.139282 3.96 526.188354 1.453 552.167358 2.633 659.242493 1.47 END IONS BEGIN IONS TITLE=CCMSLIB00010130150 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130150 SCANS=426 56.049194 1.203 59.060196 37.386002 65.038345 1.197 79.054039 1.513 83.060349 1.127 85.039421 13.901 91.054039 23.93 97.075897 3.697 106.06498 7.654 107.04892 1.199 111.055023 3.794 112.0868 1.575 115.054108 5.33 125.070709 1.881 130.064911 1.081 134.060013 1.562 141.057297 3.635 142.06517 68.441002 143.072952 13.419 148.07579 1.239 149.107346 4.473 149.711243 1.4 155.060257 1.144 156.0811 2.19 157.07605 1.63 159.091721 19.014 160.075806 100.0 160.091263 1.12 173.515244 1.326 173.526764 2.75 173.529953 2.176 173.53334 1.514 180.077179 2.117 183.09201 1.484 185.070786 1.676 187.015839 3.866 192.113373 11.291 197.107986 1.849 228.042801 4.828 252.113846 4.829 297.064606 1.186 312.111694 2.02 324.112518 4.098 325.059906 3.336 368.102234 2.368 412.109467 1.317 438.12381 1.759 440.139282 3.96 526.188354 1.453 552.167358 2.633 659.242493 1.47 END IONS BEGIN IONS TITLE=CCMSLIB00010130151 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130151 SCANS=427 56.049194 1.203 59.060196 37.386002 65.038345 1.197 79.054039 1.513 83.060349 1.127 85.039429 13.901 91.054024 23.93 97.075935 3.697 106.06498 7.654 107.04892 1.199 111.055023 3.794 112.0868 1.575 115.054108 5.33 130.064911 1.081 134.060013 1.562 141.057297 3.635 142.06517 68.441002 143.072968 13.419 148.07579 1.239 149.107422 4.473 155.060257 1.144 156.0811 2.19 157.07605 1.63 159.091553 1.187 160.075821 100.0 160.091263 1.12 173.51561 1.326 173.530319 1.981 183.09201 1.484 187.015839 3.866 197.107986 1.849 228.042801 4.828 252.114014 4.816 END IONS BEGIN IONS TITLE=CCMSLIB00010130152 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130152 SCANS=428 59.060188 32.756001 85.039337 8.771 91.054146 9.84 97.075851 12.977 125.070709 7.909 142.065125 51.915001 143.072937 33.400002 149.107254 16.313 159.091766 79.947998 160.075775 100.0 173.514771 4.426 173.52771 10.963 173.53334 6.364 180.077179 8.901 185.070786 7.047 192.113373 47.478001 252.113693 20.302999 297.064606 4.985 312.111694 8.494 324.112518 17.23 325.059906 14.028 368.102234 9.956 412.109467 5.536 438.12381 7.398 440.139282 16.650999 526.188171 6.112 552.167358 11.071 END IONS BEGIN IONS TITLE=CCMSLIB00010130153 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130153 SCANS=429 149.711243 50.922001 159.091461 98.932999 160.075485 44.681999 173.525864 100.0 173.529633 79.128998 526.188538 38.131001 659.242493 53.466 END IONS BEGIN IONS TITLE=CCMSLIB00010130154 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130154 SCANS=430 56.049194 1.203 59.0602 37.386002 65.038345 1.197 79.054039 1.513 83.060349 1.127 85.039421 13.901 91.054024 23.93 97.075943 3.697 106.065002 7.654 107.04892 1.199 111.055038 3.794 112.0868 1.575 115.054108 5.33 130.064911 1.081 134.060013 1.562 141.057281 3.635 142.06517 68.441002 143.072968 13.419 148.07579 1.239 149.107391 4.473 155.060257 1.144 156.080933 2.19 157.07605 1.63 159.091553 1.187 160.075806 100.0 173.51561 1.326 183.09201 1.484 187.015823 3.866 197.107986 1.849 228.042648 4.828 252.113953 4.816 END IONS BEGIN IONS TITLE=CCMSLIB00010130155 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130155 SCANS=431 59.060192 32.756001 85.039337 8.771 91.054146 9.84 97.075851 12.977 125.070709 7.909 142.065155 51.915001 143.072952 33.400002 149.107269 16.313 159.091812 79.947998 160.07579 100.0 173.514771 4.426 173.53334 6.364 180.077179 8.901 185.070786 7.047 192.113419 47.478001 252.113693 20.302999 297.064606 4.985 312.111694 8.494 324.112518 17.23 325.059906 14.028 368.102234 9.956 412.109467 5.536 438.12381 7.398 440.139557 16.650999 526.188171 6.112 552.167358 11.071 END IONS BEGIN IONS TITLE=CCMSLIB00010130156 PEPMASS=659.238 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=MCE-DRUG NAME=PRI-724 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2c1nccc2 INCHI=InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 INCHIAUX=VHOZWHQPEJGPCC-AZXNYEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130156 SCANS=432 149.711243 51.471001 159.09137 100.0 160.075485 45.164001 173.529633 79.983002 526.188538 38.542 659.242493 54.042 END IONS BEGIN IONS TITLE=CCMSLIB00010130157 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130157 SCANS=433 44.013027 1.75 55.0177 21.304001 55.054047 1.357 57.069752 4.559 67.053986 2.255 69.069633 1.364 72.044174 100.0 72.04866 2.378 72.051239 1.281 79.054047 5.543 81.069672 7.976 86.059837 5.121 91.054016 3.697 93.069717 4.524 95.08532 4.26 97.064651 2.015 100.075462 1.226 105.069771 7.047 107.049103 1.504 107.085373 4.835 109.100983 2.294 117.069824 2.26 119.085403 3.523 121.101212 2.621 125.059563 5.272 129.069839 2.147 131.08548 5.949 133.064697 3.399 133.101166 3.739 135.116623 1.91 143.085541 4.784 145.101196 5.676 147.080414 1.507 147.116928 2.664 149.059525 1.37 149.095932 1.562 149.132339 1.258 149.695923 0.668 149.699142 0.562 149.70369 1.246 149.707474 1.481 149.711838 2.118 149.716095 3.383 149.720688 2.509 149.724609 1.441 149.728699 1.196 149.732742 0.78 149.736511 0.513 149.740356 0.64 151.075439 2.262 155.085434 1.936 157.101212 8.792 159.116852 3.191 161.095795 1.849 161.132263 1.839 169.101364 1.499 171.117126 2.829 173.096313 1.396 173.132965 1.806 173.51889 1.359 173.521744 1.631 173.523392 1.452 173.525513 1.693 173.52887 1.347 175.111359 1.45 175.148224 1.463 177.091232 1.785 181.101532 1.025 183.116959 2.318 185.096069 1.65 185.13269 3.004 187.110992 1.155 189.091965 1.206 195.117172 1.553 197.132553 3.349 199.112106 1.162 199.148102 2.523 201.090622 1.394 203.106827 1.155 207.117508 1.025 209.131683 1.03 215.143356 1.023 217.159256 1.314 221.132385 1.076 225.128387 1.448 237.163605 1.029 239.180237 0.968 253.194122 0.995 255.175079 1.608 263.180054 1.556 273.18634 2.321 281.19101 1.245 344.222076 89.726997 400.285583 41.465 END IONS BEGIN IONS TITLE=CCMSLIB00010130158 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130158 SCANS=434 44.013027 1.75 55.0177 21.304001 55.054047 1.357 57.069752 4.559 67.053986 2.255 69.069633 1.364 72.044174 100.0 72.04866 2.378 72.051239 1.281 79.054047 5.543 81.069672 7.976 86.059837 5.121 91.054016 3.697 93.069717 4.524 95.08532 4.26 97.064651 2.015 100.075462 1.226 105.069771 7.047 107.049103 1.504 107.085373 4.835 109.100983 2.294 117.069824 2.26 119.085403 3.523 121.101212 2.621 125.059563 5.272 129.069839 2.147 131.08548 5.949 133.064697 3.399 133.101166 3.739 135.116623 1.91 143.085541 4.784 145.101196 5.676 147.080414 1.507 147.116928 2.664 149.059525 1.37 149.095932 1.562 149.132339 1.258 151.075439 2.262 155.085434 1.936 157.101212 8.792 159.116852 3.191 161.095795 1.849 161.132263 1.839 169.101364 1.499 171.117126 2.829 173.096313 1.396 173.132965 1.806 173.51889 1.359 173.52124 1.631 173.523392 1.452 173.52887 1.347 175.111359 1.45 175.148224 1.463 177.091232 1.785 181.101532 1.025 183.116959 2.318 185.096069 1.65 185.13269 3.004 187.110992 1.155 189.091965 1.206 195.117172 1.553 197.132553 3.349 199.112106 1.162 199.148102 2.523 201.090622 1.394 203.106827 1.155 207.117508 1.025 209.131683 1.03 215.143356 1.023 217.159256 1.314 221.132385 1.076 225.128387 1.448 237.163605 1.029 239.180237 0.968 253.194122 0.995 255.175079 1.608 263.180054 1.556 273.18634 2.321 281.19101 1.245 344.222229 89.726997 400.285583 41.465 END IONS BEGIN IONS TITLE=CCMSLIB00010130159 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130159 SCANS=435 44.013027 1.75 55.0177 21.304001 55.054047 1.357 57.069752 4.559 67.053986 2.255 69.069633 1.364 72.044182 100.0 72.04866 2.378 72.051239 1.281 79.054047 5.543 81.069672 7.976 86.059837 5.121 91.054016 3.697 93.069717 4.524 95.08532 4.26 97.064651 2.015 100.075462 1.226 105.069771 7.047 107.049103 1.504 107.085373 4.835 109.100983 2.294 117.069824 2.26 119.085403 3.523 121.101212 2.621 125.059563 5.272 129.069839 2.147 131.08548 5.949 133.064697 3.399 133.101166 3.739 135.116623 1.91 143.085541 4.784 145.101196 5.676 147.080414 1.507 147.116928 2.664 149.059525 1.37 149.095932 1.562 149.132339 1.258 151.075439 2.262 155.085434 1.936 157.101212 8.792 159.116852 3.191 161.095795 1.849 161.132263 1.839 169.101364 1.499 171.117126 2.829 173.096313 1.396 173.132965 1.806 173.51889 1.359 173.523392 1.452 175.111359 1.45 175.148224 1.463 177.091232 1.785 181.101532 1.025 183.116959 2.318 185.096069 1.65 185.13269 3.004 187.110992 1.155 189.091965 1.206 195.117172 1.553 197.132553 3.349 199.112106 1.162 199.148102 2.523 201.090622 1.394 203.106827 1.155 207.117508 1.025 209.131683 1.03 215.143356 1.023 217.159256 1.314 221.132385 1.076 225.128387 1.448 237.163605 1.029 239.180237 0.968 253.194122 0.995 255.175079 1.608 263.180054 1.556 273.18634 2.321 281.19101 1.245 344.223419 3.405 END IONS BEGIN IONS TITLE=CCMSLIB00010130160 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130160 SCANS=436 72.044006 5.228 173.52124 1.818 344.222076 100.0 400.285309 9.81 END IONS BEGIN IONS TITLE=CCMSLIB00010130161 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130161 SCANS=437 173.52887 3.194 344.222382 100.0 400.285645 98.319 END IONS BEGIN IONS TITLE=CCMSLIB00010130162 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130162 SCANS=438 44.013031 1.75 55.017689 21.304001 55.054047 1.357 57.069736 4.559 67.05394 2.255 69.069595 1.364 72.044159 100.0 72.048668 2.378 72.050972 1.125 79.054031 5.543 81.069656 7.976 86.059807 5.121 91.054016 3.697 93.069763 4.524 95.08532 4.26 97.064636 2.015 100.075462 1.226 105.069756 7.047 107.049141 1.504 107.085365 4.835 109.100983 2.294 117.069801 2.26 119.085304 3.523 121.10112 2.621 125.059525 5.272 129.069641 2.147 131.085434 5.949 133.064758 3.399 133.101166 3.739 135.116714 1.91 143.08548 4.784 145.10112 5.676 147.080414 1.507 147.116821 2.664 149.059525 1.37 149.132339 1.258 151.075226 2.262 155.085327 1.936 157.101135 8.792 159.116821 3.191 161.095795 1.849 161.132263 1.839 169.101364 1.499 171.116928 2.829 173.096069 1.396 173.132889 1.806 173.51889 1.359 175.111359 1.45 175.148224 1.463 177.091141 1.479 181.101532 1.025 183.116867 2.318 185.09584 1.65 185.13269 3.004 187.110992 1.155 189.091965 1.206 195.117447 1.553 197.13237 3.349 199.112503 1.138 199.148071 2.523 201.090622 1.394 203.106705 0.981 207.117508 1.025 209.131683 1.03 215.143356 1.023 217.159119 1.314 221.132385 1.076 225.128387 1.448 239.180237 0.968 253.194122 0.995 255.175079 1.608 263.179718 1.519 273.186279 2.321 281.19101 1.245 344.223358 3.405 END IONS BEGIN IONS TITLE=CCMSLIB00010130163 PEPMASS=400.285 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=MCE-DRUG NAME=Epristeride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 INCHIAUX=VAPSMQAHNAZRKC-PQWRYPMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130163 SCANS=439 72.043991 5.228 173.52124 1.818 344.222076 100.0 400.285461 9.81 END IONS BEGIN IONS TITLE=CCMSLIB00010130165 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130165 SCANS=441 41.038662 4.006 42.033913 1.219 43.054306 0.884 44.049526 15.808 53.038685 0.16 55.041698 0.4 55.054279 0.504 56.049549 0.197 59.02919 0.503 61.0448 4.009 67.041611 0.164 68.049438 4.558 69.057281 2.738 70.065056 25.112 72.983971 0.192 80.049469 0.368 82.065132 0.174 83.072952 0.354 84.080666 11.288 88.05571 0.22 89.038483 0.563 90.071213 27.618 90.077255 0.656 90.081078 0.43 110.09639 8.26 115.054184 0.138 122.999519 0.274 124.007462 0.184 128.086899 1.379 130.102615 100.0 130.104935 1.32 130.107483 0.77 130.111374 0.581 130.124832 0.336 131.110397 0.285 149.71286 0.25 149.715836 0.356 149.718597 0.3 158.976273 1.702 173.517593 0.542 173.521255 0.737 173.528992 0.589 173.531082 0.466 183.079773 0.537 237.078049 0.408 238.081924 0.406 239.092575 0.386 554.165527 5.957 END IONS BEGIN IONS TITLE=CCMSLIB00010130166 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130166 SCANS=442 44.049404 6.398 61.044647 2.583 68.049301 3.837 69.057159 0.987 70.064919 32.182999 84.080566 27.84 90.071152 68.115997 90.077255 1.619 90.081078 1.06 110.09626 9.111 128.086792 1.801 130.102509 100.0 130.111908 1.432 130.124832 0.828 131.110397 0.703 158.976196 2.45 173.517593 1.337 173.521255 1.819 173.528992 1.453 173.531082 1.15 183.079773 1.324 237.078049 1.007 238.081924 1.002 239.092575 0.953 554.165527 14.691 END IONS BEGIN IONS TITLE=CCMSLIB00010130167 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130167 SCANS=443 44.049419 9.393 61.044647 3.793 68.049294 5.632 69.057159 1.449 70.064941 47.247002 84.080605 39.755001 90.07119 100.0 90.077209 1.535 90.08136 1.556 110.096283 13.376 128.086884 2.019 130.102585 58.640999 158.976227 3.598 173.528992 2.132 173.531082 1.689 183.079773 1.943 237.078049 1.479 238.081543 1.471 END IONS BEGIN IONS TITLE=CCMSLIB00010130168 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130168 SCANS=444 130.102371 28.356001 173.517593 9.103 173.521362 11.197 554.165283 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130169 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130169 SCANS=445 44.049374 2.736 61.04464 1.256 68.049316 1.301 70.064888 19.892 84.080528 27.84 90.071121 67.728996 90.077286 1.619 90.080727 0.848 110.096222 7.643 128.086716 1.801 130.102478 100.0 130.111908 1.432 130.124832 0.828 131.110397 0.703 158.976166 2.101 173.521164 1.819 238.082321 0.927 239.092575 0.953 554.168518 1.157 END IONS BEGIN IONS TITLE=CCMSLIB00010130170 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130170 SCANS=446 44.049427 9.393 61.044636 3.79 68.049294 5.632 69.057159 1.449 70.064957 47.247002 84.080627 39.755001 90.071213 100.0 90.077217 1.535 90.08136 1.556 110.096321 13.376 128.086761 2.019 130.102615 58.640999 158.976364 3.598 173.528992 2.132 END IONS BEGIN IONS TITLE=CCMSLIB00010130171 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130171 SCANS=447 130.102127 28.356001 173.521362 11.197 554.164551 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130172 PEPMASS=554.166 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=MCE-DRUG NAME=SAR439859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 INCHIAUX=KISZAGQTIXIVAR-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130172 SCANS=448 44.049355 2.736 61.044628 1.256 68.049271 1.105 70.064857 19.892 84.080482 27.84 90.071075 67.728996 90.07737 1.619 90.080727 0.848 110.096169 7.643 128.08667 1.801 130.102417 100.0 130.112335 1.432 130.124832 0.828 158.975952 2.101 173.520966 1.819 238.082321 0.927 554.168518 1.157 END IONS BEGIN IONS TITLE=CCMSLIB00010130173 PEPMASS=336.167 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=MCE-DRUG NAME=N6-Cyclopentyladenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=SQMWSBKSHWARHU-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130173 SCANS=449 40.018284 0.376 41.038673 4.722 43.029152 0.443 45.044807 0.249 51.031284 0.237 55.017838 1.219 55.029129 2.017 55.054218 1.568 57.033276 0.339 62.018223 0.194 65.013451 2.819 67.029076 5.542 67.054253 0.314 69.033195 0.247 69.069832 8.641 71.012634 0.157 77.013428 0.681 77.026115 0.104 82.039978 0.794 85.028442 0.173 92.024338 10.324 92.049484 0.109 94.040001 5.4 99.055222 4.126 109.050926 1.236 112.050636 0.229 119.035263 17.976 119.037407 0.21 119.040298 0.141 120.044479 0.114 133.063416 0.095 135.068008 0.134 136.052124 0.13 136.055588 0.445 136.061783 100.0 136.064316 1.288 136.066956 0.931 136.069733 0.229 136.071487 0.417 136.080505 0.346 136.085999 0.266 137.045853 5.494 147.055405 0.146 147.067886 0.106 149.715164 0.387 149.717636 0.219 160.050842 0.074 161.058548 0.121 173.520004 0.189 173.522964 0.202 173.525742 0.201 174.066223 0.225 176.081955 0.254 188.107147 0.107 189.115021 0.646 190.118118 0.082 197.974823 0.235 200.082016 0.108 201.102783 0.083 202.097733 0.1 204.100357 0.107 204.106689 0.153 204.113159 0.62 204.11557 0.367 204.124649 97.242996 204.133408 0.51 204.135925 0.57 204.139221 0.263 204.1418 0.086 204.145721 0.125 204.169571 0.324 215.105652 0.462 216.109009 0.102 230.129242 3.392 231.132736 0.495 330.229706 0.213 336.167267 4.897 341.129395 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010130174 PEPMASS=336.167 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=MCE-DRUG NAME=N6-Cyclopentyladenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=SQMWSBKSHWARHU-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130174 SCANS=450 55.017654 0.807 55.054047 1.296 57.033276 0.845 62.018223 0.484 69.033195 0.615 69.069595 2.999 71.012634 0.392 85.028442 0.431 99.055061 5.271 119.034813 0.543 136.0616 89.564003 136.071762 1.039 136.080505 0.863 136.085999 0.662 137.045547 0.526 173.520004 0.471 173.523102 0.503 173.525253 0.5 176.081863 0.406 189.115234 0.4 197.974823 0.585 204.124771 100.0 204.169571 0.808 230.129456 3.943 231.133072 0.85 330.229706 0.53 336.167267 12.196 341.129395 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010130175 PEPMASS=336.167 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=MCE-DRUG NAME=N6-Cyclopentyladenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=SQMWSBKSHWARHU-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130175 SCANS=451 55.017654 0.901 55.054047 1.447 57.033276 0.944 62.018223 0.54 69.033195 0.687 69.069595 3.349 71.012634 0.437 85.028442 0.481 99.055 5.886 119.034813 0.606 136.061584 100.0 136.071762 1.161 136.080505 0.963 136.085999 0.74 137.045547 0.587 173.520004 0.526 176.081863 0.454 204.124664 23.337999 230.129395 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010130176 PEPMASS=336.167 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=MCE-DRUG NAME=N6-Cyclopentyladenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=SQMWSBKSHWARHU-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130176 SCANS=452 99.055038 4.247 136.061722 6.756 173.523102 0.503 189.115234 0.4 197.974869 0.585 204.124756 100.0 204.169525 0.808 230.129501 3.943 231.13295 0.85 336.167847 1.852 END IONS BEGIN IONS TITLE=CCMSLIB00010130177 PEPMASS=336.167 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=MCE-DRUG NAME=N6-Cyclopentyladenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=SQMWSBKSHWARHU-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130177 SCANS=453 99.055336 2.034 136.062195 1.15 173.525253 0.729 197.974747 0.623 204.124832 100.0 204.169647 0.702 230.12941 4.351 231.133286 0.717 330.229706 0.773 336.167175 17.794001 341.129395 0.826 END IONS BEGIN IONS TITLE=CCMSLIB00010130178 PEPMASS=420.208 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=MCE-DRUG NAME=870843-42-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 INCHIAUX=PUOAETJYKQITMO-LANLRWRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130178 SCANS=454 42.033958 1.087 44.04958 1.227 55.017979 0.577 56.049553 16.181 57.057362 3.649 80.049515 2.883 81.044792 1.163 82.052612 1.884 83.060356 8.718 91.054298 3.436 95.06044 1.107 102.046486 9.119 103.054138 3.111 104.049576 1.116 107.060417 1.184 108.044472 3.998 115.054314 30.59 115.056862 0.665 116.049759 0.612 116.062141 1.797 117.057312 1.169 117.069962 4.356 118.065208 1.552 120.068268 0.777 123.060242 10.896 127.054375 0.719 128.062134 2.322 129.069992 2.565 130.041458 0.848 130.065231 0.867 131.060532 0.737 138.9944 8.453 140.049713 0.674 142.065247 2.052 143.049271 5.39 143.073059 0.891 144.044724 0.648 144.057083 0.907 144.080872 4.304 145.064896 2.141 145.076187 2.049 146.060181 1.003 146.083954 1.38 149.699356 0.598 149.704803 1.28 149.708786 1.048 149.710999 1.745 149.715714 3.693 149.717728 2.394 149.723297 1.62 149.729355 0.996 150.071335 1.257 152.06221 1.183 153.070068 1.813 154.065262 3.244 154.989517 1.192 155.060486 1.289 155.073074 1.659 156.080887 1.111 157.064835 1.687 158.060028 0.658 159.091843 3.625 167.073334 0.826 168.081085 1.053 169.076324 0.739 170.060303 7.3 170.083969 0.75 170.096573 0.702 171.044312 0.567 171.067917 0.582 171.09201 0.846 172.075897 5.759 173.071136 0.589 173.083878 1.484 173.519135 2.128 173.523407 2.297 173.525955 2.177 173.530579 1.619 174.079041 12.328 175.086868 3.277 180.081131 1.356 181.076385 1.009 182.060333 1.378 182.08429 1.648 183.068222 1.957 183.091965 7.408 184.076035 1.171 184.099854 1.49 185.083603 0.621 186.078873 0.577 187.086868 1.253 188.094589 2.369 195.091965 0.804 196.099808 1.123 197.107574 7.677 198.091629 0.817 199.086884 4.11 199.123215 0.882 200.070877 8.21 201.078491 1.638 202.110291 1.982 207.092178 1.883 209.107727 2.123 210.079163 0.87 211.087021 4.994 211.123413 0.702 212.094818 16.628 213.10257 5.036 214.110214 2.329 223.087128 0.631 224.09491 1.404 225.089859 0.799 225.102661 100.0 225.109924 0.547 226.086853 0.748 226.097824 2.652 226.110489 28.183001 226.134338 0.865 227.082001 1.961 227.118301 53.130001 228.089828 0.656 228.126144 3.141 236.118729 0.569 237.102646 2.537 238.110687 0.627 239.081863 0.781 239.105911 0.632 239.118286 6.187 240.126038 0.828 241.133804 3.868 252.113678 0.764 253.097305 2.703 254.092926 1.241 254.129211 6.538 264.113464 1.398 265.09729 0.928 266.129364 2.21 268.108337 1.112 268.145325 2.158 269.128876 2.849 280.108459 1.804 281.116669 0.791 282.124268 69.456001 283.13208 52.18 298.155579 44.674999 404.177826 1.528 405.186951 1.529 420.208984 52.139 END IONS BEGIN IONS TITLE=CCMSLIB00010130179 PEPMASS=420.208 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=MCE-DRUG NAME=870843-42-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 INCHIAUX=PUOAETJYKQITMO-LANLRWRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130179 SCANS=455 83.060158 16.719999 103.054001 5.967 123.060242 20.898001 138.9944 16.212 150.071335 2.411 154.989517 2.286 157.064575 3.235 159.091843 4.917 172.075775 10.207 173.084091 2.847 173.519135 4.082 173.525024 4.249 173.530579 3.106 174.078995 5.59 188.094574 4.544 200.070877 15.746 201.078384 3.141 202.110291 3.801 211.087036 2.624 212.094742 5.407 213.102524 9.658 214.110214 4.467 225.102753 20.707001 226.110535 34.141998 227.118378 26.274 228.126205 6.024 239.118286 10.471 241.133804 7.418 253.096451 2.87 254.129425 10.816 266.129486 4.239 268.145325 4.139 269.128876 5.464 282.124603 43.416 283.132416 36.222 298.155914 42.463001 404.177826 2.93 405.186951 2.933 420.208984 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130180 PEPMASS=420.208 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=MCE-DRUG NAME=870843-42-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 INCHIAUX=PUOAETJYKQITMO-LANLRWRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130180 SCANS=456 83.060158 38.511002 103.054001 13.743 123.060242 48.133999 138.9944 37.34 150.071335 5.554 154.989517 5.265 157.064575 7.451 159.091843 11.324 172.075775 23.51 173.084091 6.557 173.518723 7.884 173.526001 9.787 173.530579 7.154 174.078995 12.876 188.094574 10.466 200.070877 36.266998 201.078384 7.235 202.110291 8.756 211.087036 6.043 212.094742 12.455 213.102524 22.246 214.110214 10.288 225.102753 47.694 226.110535 78.639999 227.118378 60.518002 228.126205 13.875 239.118286 24.118999 241.133804 17.086 253.096451 6.611 254.129425 24.914 266.129486 9.763 268.145325 9.534 269.128876 12.585 282.124603 100.0 283.132416 83.429001 298.155914 97.805 404.177826 6.75 405.186951 6.757 420.209778 11.421 END IONS BEGIN IONS TITLE=CCMSLIB00010130181 PEPMASS=420.208 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=MCE-DRUG NAME=870843-42-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 INCHIAUX=PUOAETJYKQITMO-LANLRWRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130181 SCANS=457 173.519485 4.082 173.524002 4.113 420.208923 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130182 PEPMASS=420.208 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=MCE-DRUG NAME=870843-42-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 INCHIAUX=PUOAETJYKQITMO-LANLRWRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130182 SCANS=458 83.060043 35.098999 103.053719 13.743 123.060089 48.133999 138.994263 37.34 154.989517 5.265 157.064575 7.451 159.091705 11.324 172.075562 23.51 173.084091 6.557 173.526001 9.787 174.078842 10.778 188.09436 10.466 200.070572 36.266998 201.078308 7.235 202.110352 6.747 212.09465 12.455 213.102203 21.719 214.109756 10.288 225.102386 45.944 226.110168 74.142998 227.118134 60.518002 228.125977 13.875 239.118042 24.118999 241.133347 17.086 253.096451 6.611 254.128815 24.914 266.129364 9.001 268.144714 8.887 269.128601 12.585 282.124237 100.0 283.13208 83.429001 298.155579 97.805 404.178375 6.75 420.208923 11.421 END IONS BEGIN IONS TITLE=CCMSLIB00010130184 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130184 SCANS=460 49.030266 1.775 53.038647 1.266 55.054302 8.414 56.988907 1.73 65.038643 1.372 67.054283 12.945 67.981125 0.899 69.069916 1.666 79.054276 8.236 79.981079 2.14 80.988884 3.795 81.069931 5.838 81.996735 1.034 91.054291 4.042 93.069962 1.852 95.085587 5.098 107.00457 25.337 108.012398 24.518 108.014633 0.892 109.020256 2.062 115.054268 4.471 126.023048 0.943 133.020248 6.315 134.028107 8.062 139.054367 3.016 141.069962 1.302 149.701981 0.856 149.708771 1.834 149.713806 2.427 149.716248 8.746 149.722839 2.016 149.730225 1.217 152.062195 19.601999 155.085526 0.856 157.02034 6.872 165.070114 2.198 173.514923 1.756 173.517517 3.031 173.520416 2.943 173.523605 4.359 173.526443 2.955 173.53038 3.892 173.532944 2.337 181.020538 1.775 183.036102 94.939003 184.039413 1.486 184.043961 7.322 185.051788 29.599001 186.059616 2.554 196.043503 0.847 197.051636 2.588 199.067413 21.913 200.075089 1.866 202.054535 1.282 211.067642 1.866 226.078079 0.986 228.093811 11.325 233.051804 1.414 257.051819 6.184 259.067444 15.739 260.075256 6.103 261.083191 18.106001 262.091003 56.757 262.099335 0.872 263.098785 28.884001 275.099091 59.202999 289.114716 63.299999 290.118439 0.897 294.081116 2.927 303.130981 2.799 317.146057 4.253 331.161499 4.879 345.177185 6.681 359.192596 2.597 387.224609 9.704 441.271027 100.0 497.261108 23.849001 523.275208 2.148 583.298401 26.49 END IONS BEGIN IONS TITLE=CCMSLIB00010130185 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130185 SCANS=461 108.012321 3.27 149.713623 3.123 173.514923 2.967 173.517517 5.121 173.520416 4.973 173.53038 6.576 173.532944 3.949 183.036362 4.056 184.044052 3.397 185.05188 8.243 199.067368 20.153 200.074936 3.153 261.083099 5.718 262.091003 51.223999 263.097931 3.797 275.099182 32.243999 289.11499 37.838001 294.081177 4.624 303.131653 3.319 317.146423 4.642 331.161438 6.204 345.177216 8.136 359.192657 3.097 387.224701 16.396999 441.271423 100.0 497.261108 40.299 523.275208 3.63 583.298401 44.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010130186 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130186 SCANS=462 108.012321 3.27 173.514923 2.967 173.517624 5.121 173.520416 4.973 173.529831 6.576 173.532944 3.949 183.036362 4.056 184.044052 3.397 185.05188 8.243 199.067368 20.153 200.074936 3.153 261.083099 5.718 262.091003 51.223999 263.097931 3.797 275.099182 32.243999 289.11499 37.838001 294.081177 4.624 303.131653 3.319 317.146423 4.642 331.161438 6.204 345.177216 8.136 359.192657 3.097 387.224701 16.396999 441.271423 100.0 497.261108 40.299 523.275208 3.63 END IONS BEGIN IONS TITLE=CCMSLIB00010130187 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130187 SCANS=463 149.713623 6.976 173.517365 8.416 173.531219 9.639 583.298401 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130188 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130188 SCANS=464 108.012352 3.028 173.514923 2.967 173.532944 3.949 184.044052 3.397 185.052185 5.252 199.067322 20.153 261.083069 5.718 262.090942 49.006001 263.098358 3.797 275.099091 32.243999 289.114868 37.838001 294.081665 4.624 303.131653 3.319 317.146423 4.642 331.161804 6.204 345.177429 8.136 359.192657 3.097 387.224304 16.396999 441.271423 100.0 497.260834 40.299 523.275208 3.63 END IONS BEGIN IONS TITLE=CCMSLIB00010130189 PEPMASS=583.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=mitoquinone [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O INCHI=InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1 INCHIAUX=OIIMUKXVVLRCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130189 SCANS=465 149.713623 6.976 173.531219 9.639 583.297974 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130190 PEPMASS=205.097 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=MCE-DRUG NAME=DL-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) INCHIAUX=QIVBCDIJIAJPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130190 SCANS=466 41.038681 0.337 41.270035 0.03 43.01791 0.082 46.995007 0.073 47.016514 0.231 47.018951 0.208 50.015182 0.179 51.022999 1.351 53.002228 0.2 53.038631 0.067 54.010029 0.034 55.017807 0.094 57.934834 0.489 61.010693 0.085 62.015144 0.192 62.018467 0.125 62.98991 0.394 63.022957 1.486 64.030785 0.159 65.038612 16.370001 65.040634 0.04 66.033844 0.045 66.046455 0.048 67.041634 0.079 74.015121 0.071 74.023575 1.074 74.937576 0.046 75.022934 0.098 75.945335 0.033 76.030792 0.048 77.038589 0.434 78.01342 0.387 78.033859 0.162 78.046448 0.086 79.021233 0.252 79.041733 0.053 79.054237 0.143 87.022926 0.076 88.030792 0.032 89.038605 2.728 90.033806 0.042 90.046448 2.287 90.914757 0.036 91.043472 0.034 91.048767 0.071 91.054253 48.780998 91.056999 0.809 91.060158 0.125 91.064568 0.14 91.067421 0.104 92.049385 0.03 93.057259 0.207 95.049164 0.877 96.044449 0.159 102.046471 0.13 103.054222 0.606 104.049538 0.207 105.044754 0.117 105.069878 0.523 106.065239 0.032 107.049232 0.054 109.064873 0.186 113.038589 0.084 114.046516 0.081 115.04953 0.105 115.05188 0.024 115.054283 25.487 115.056648 0.397 115.059059 0.22 115.061951 0.198 115.073143 0.101 116.049538 1.228 116.062119 4.076 116.064201 0.049 117.057373 12.644 117.059975 0.124 117.062302 0.097 117.069931 5.379 117.071991 0.034 117.077728 0.075 118.045647 0.232 118.051704 0.037 118.05661 0.101 118.05986 0.538 118.065147 80.736 118.068321 0.933 118.070107 0.503 118.07267 0.881 118.076477 0.077 118.080566 0.501 118.08474 0.43 118.090691 0.176 118.095901 0.11 119.049118 0.081 119.060417 0.038 124.991737 0.155 126.046478 0.282 127.054283 0.604 128.049545 0.805 128.062073 0.204 129.044739 0.079 129.057449 0.199 130.065231 5.134 130.074371 0.085 131.072937 0.252 132.044403 0.148 132.080841 6.833 132.083237 0.052 132.08992 0.078 133.064957 0.156 133.997101 0.058 134.06012 0.292 136.920319 0.044 137.92807 0.07 138.935883 0.069 140.049591 0.402 141.057419 0.508 142.065308 7.407 142.071762 0.054 143.047058 0.075 143.066483 0.113 143.073105 19.534 143.079697 0.16 143.083115 0.206 143.099762 0.102 144.044601 0.983 144.055801 0.031 144.074158 0.096 144.080917 16.346001 144.083267 0.246 144.08696 0.129 144.089417 0.05 144.091751 0.029 145.052902 0.036 145.064926 1.642 145.988266 0.775 146.032913 0.211 146.037903 0.043 146.041855 0.05 146.047287 0.059 146.053268 0.505 146.060181 87.431999 146.066086 0.7 146.069199 0.211 146.071091 0.197 146.07486 0.053 146.081284 0.205 146.087555 0.239 146.095551 0.11 149.71257 0.051 149.715881 0.113 149.718063 0.087 149.719818 0.03 151.943802 0.059 152.951675 0.081 153.959473 0.351 154.993561 0.839 155.00824 0.048 155.060547 0.711 157.076279 0.033 158.083969 0.2 159.091858 6.348 159.099548 0.048 160.075912 0.672 166.500275 0.06 170.060394 5.02 173.523376 0.049 188.007889 0.102 188.030731 0.64 188.040009 0.525 188.057968 0.106 188.060806 0.264 188.070938 100.0 188.078842 0.355 188.083725 0.104 188.086868 0.092 188.102509 0.497 188.11084 0.59 188.122711 0.289 188.133286 0.116 188.14502 0.1 205.079773 0.054 205.097717 3.633 213.962921 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010130191 PEPMASS=205.097 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=MCE-DRUG NAME=DL-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) INCHIAUX=QIVBCDIJIAJPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130191 SCANS=467 43.017857 0.071 46.994938 0.073 47.016205 0.231 47.018951 0.208 53.002132 0.082 55.017708 0.094 57.934689 0.096 62.018398 0.118 62.989815 0.186 65.038475 0.116 74.023575 1.074 77.038605 0.092 78.013367 0.11 79.021187 0.069 79.054375 0.067 89.038803 0.135 90.046463 0.105 91.054123 10.087 91.060211 0.125 91.06427 0.14 91.067421 0.104 93.057045 0.078 95.049103 0.275 103.054146 0.606 104.049591 0.095 105.069832 0.523 109.064781 0.107 115.054207 12.228 115.062012 0.198 115.073143 0.101 116.049522 0.523 116.062057 0.948 117.057327 7.143 117.069771 3.468 117.077728 0.075 118.045204 0.232 118.065048 51.569 118.072952 0.881 118.075218 0.041 118.080315 0.501 118.084763 0.43 118.090691 0.176 118.095901 0.11 127.054184 0.404 128.049484 0.457 128.061951 0.162 129.057632 0.108 130.065247 5.134 130.074371 0.085 131.07283 0.252 132.04425 0.139 132.080902 6.833 132.08992 0.078 133.064987 0.156 134.059982 0.168 140.049637 0.302 141.057541 0.131 142.065308 5.367 143.047058 0.075 143.073105 13.145 143.083054 0.206 143.099762 0.102 144.044846 0.315 144.080978 6.1 145.064941 1.302 145.988266 0.775 146.032913 0.211 146.060257 37.408001 146.081421 0.205 146.087555 0.239 146.095551 0.11 149.717514 0.087 153.959564 0.136 154.993561 0.839 155.00824 0.048 155.060577 0.55 158.083954 0.2 159.091949 4.748 160.075974 0.574 166.500275 0.06 170.060425 1.827 188.007889 0.102 188.030731 0.64 188.040009 0.525 188.070938 100.0 188.102509 0.497 188.11084 0.59 188.122711 0.289 188.133286 0.116 188.14502 0.1 205.079773 0.054 205.097717 3.633 213.962921 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010130192 PEPMASS=205.097 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=MCE-DRUG NAME=DL-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) INCHIAUX=QIVBCDIJIAJPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130192 SCANS=468 43.017857 0.138 46.994938 0.142 53.002132 0.159 55.017708 0.182 57.934689 0.185 62.018341 0.229 62.989815 0.361 65.038475 0.225 74.023514 2.082 77.038605 0.179 78.013206 0.213 79.054375 0.13 89.038803 0.262 90.046463 0.204 91.054123 19.559 91.060211 0.243 91.06427 0.271 91.067421 0.202 93.057045 0.152 95.049103 0.533 103.054146 1.174 104.049591 0.185 105.069832 1.015 109.064781 0.207 115.054184 23.712 115.062012 0.384 115.073143 0.196 116.049522 1.013 116.062057 1.838 117.057327 13.851 117.069778 6.725 117.077728 0.145 118.045204 0.45 118.065041 100.0 118.072952 1.708 118.080315 0.972 118.084763 0.834 118.090691 0.341 118.095901 0.214 127.054184 0.784 128.049484 0.886 128.061951 0.314 129.057632 0.209 130.065216 9.955 130.074371 0.164 131.07283 0.489 132.04425 0.269 132.080841 13.25 132.08992 0.152 133.064987 0.303 134.059982 0.326 140.049637 0.585 141.057541 0.254 142.065292 10.406 143.047058 0.145 143.073074 25.490999 143.083054 0.399 143.099762 0.197 144.044586 0.398 144.080902 9.665 145.064941 2.524 146.060181 13.947 153.959564 0.264 155.060577 1.067 158.083954 0.387 159.091904 1.504 160.075943 1.113 170.060379 3.261 END IONS BEGIN IONS TITLE=CCMSLIB00010130193 PEPMASS=205.097 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=MCE-DRUG NAME=DL-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) INCHIAUX=QIVBCDIJIAJPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130193 SCANS=469 47.016197 0.231 47.018944 0.208 74.023697 0.138 115.055931 0.091 118.065277 0.626 130.065506 0.253 132.081009 1.455 142.065628 0.145 143.074326 0.166 144.044952 0.179 144.081039 2.84 145.988281 0.775 146.033035 0.115 146.060272 18.039 146.087677 0.127 154.993561 0.839 159.091965 3.748 160.076157 0.244 170.060501 0.923 188.007889 0.102 188.030838 0.64 188.040009 0.525 188.070953 100.0 188.102509 0.497 188.110992 0.59 188.122726 0.289 188.13298 0.116 188.14502 0.1 205.097717 3.633 END IONS BEGIN IONS TITLE=CCMSLIB00010130194 PEPMASS=205.097 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=MCE-DRUG NAME=DL-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) INCHIAUX=QIVBCDIJIAJPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130194 SCANS=470 47.016216 0.234 47.018967 0.189 62.018536 0.071 74.023735 0.419 78.013542 0.145 79.021187 0.097 91.054993 0.058 115.055725 0.121 117.069542 0.13 118.065331 1.847 118.075218 0.058 130.06546 0.499 132.081009 2.815 142.065506 0.471 143.073929 0.284 144.044937 0.44 144.081024 8.515 145.987885 0.06 146.032852 0.294 146.060257 52.220001 146.081421 0.286 146.087494 0.334 146.095551 0.153 149.717514 0.121 154.993561 1.139 155.00824 0.068 159.091949 6.629 160.075912 0.657 166.500275 0.084 170.06044 2.55 188.030579 0.643 188.040024 0.426 188.070908 100.0 188.110657 0.631 188.122696 0.293 188.133606 0.16 205.079773 0.075 205.097687 0.868 213.962921 0.1 END IONS BEGIN IONS TITLE=CCMSLIB00010130195 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nadifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130195 SCANS=471 40.127087 1.477 40.129208 2.266 53.002293 0.779 55.054279 4.714 67.05426 1.458 75.022911 0.473 79.020996 1.872 80.049461 0.518 83.02919 0.654 107.029198 7.208 108.024422 0.435 115.054283 2.068 116.049583 0.557 120.036987 0.458 126.03389 0.801 133.044907 1.773 134.040115 4.681 135.04776 0.366 140.049545 0.521 141.044754 0.317 141.057327 0.399 144.044586 0.471 145.06488 0.427 146.040131 7.067 146.052567 0.48 147.047913 2.026 148.055786 0.59 149.712265 0.626 149.715576 2.187 149.718002 1.038 149.721039 0.387 152.050674 5.806 153.044876 0.91 153.057556 0.37 154.039993 0.947 154.06514 1.585 155.060394 0.555 158.040161 1.103 159.047913 1.442 159.055283 0.311 160.055786 0.586 161.051086 14.126 161.06369 2.09 162.046341 3.129 162.058914 1.09 162.071518 4.642 164.049698 0.752 165.044876 0.847 166.05275 0.871 169.076157 0.469 171.048096 0.549 172.055878 1.089 173.051178 7.205 173.516174 0.719 173.521774 0.857 173.524521 1.082 173.527374 0.985 174.035172 0.692 174.059021 3.165 174.071594 3.524 175.066879 2.375 179.060822 0.791 180.06842 0.505 180.081924 1.407 181.076233 1.392 185.051193 2.083 185.063797 1.359 186.05896 6.445 186.07164 0.371 187.066803 0.578 188.050842 0.457 188.074661 0.943 188.087143 1.464 189.04599 1.896 189.082458 8.739 192.068222 0.833 197.051071 0.731 198.059067 0.406 198.071411 0.383 199.066833 0.984 200.074692 2.65 200.087219 2.588 201.046158 1.218 201.082428 4.369 203.09819 1.714 206.084229 0.374 206.097778 0.436 207.091934 0.691 209.071182 0.326 211.066971 2.576 212.074814 1.946 213.046234 1.474 213.082489 0.939 214.053986 1.679 214.090622 0.706 215.025421 0.42 215.098251 4.623 216.04631 0.365 216.104813 0.726 217.041183 1.572 224.074982 0.397 225.082642 1.661 226.054001 0.422 226.090393 0.754 227.062073 0.358 227.098221 6.88 228.106094 0.995 229.041138 5.007 229.07782 1.585 231.129501 0.783 234.056519 0.505 235.052063 1.353 237.066101 0.341 239.062027 0.664 239.098526 0.338 240.069824 0.74 240.106003 2.542 241.041061 2.272 242.0849 0.971 243.056808 2.914 247.05162 2.741 253.077301 0.59 255.057495 0.846 255.093109 1.691 256.064697 0.32 256.101044 0.35 257.072327 30.577999 257.145264 0.617 259.052246 0.927 259.087891 4.185 261.067078 3.198 268.101105 1.129 269.073059 0.87 271.088074 4.422 275.083099 7.399 277.098236 1.233 281.072601 1.06 282.0802 0.644 283.088165 41.771999 283.105988 0.329 289.098785 2.811 299.119232 3.821 301.098724 13.477 301.135101 0.833 317.129913 2.495 319.108643 0.906 325.134918 10.254 343.14563 6.263 361.155853 100.0 361.20816 0.728 361.261017 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010130196 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nadifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130196 SCANS=472 40.127087 1.477 40.129208 2.266 55.054283 4.714 67.054367 0.743 79.020996 1.872 161.051071 5.868 173.516174 0.719 173.527649 0.985 174.058609 0.746 175.066864 2.375 186.058731 0.705 189.08255 6.262 201.082275 2.044 203.098251 1.714 213.082413 0.709 214.053925 1.679 214.090622 0.706 215.098328 4.623 216.104813 0.726 227.098099 1.553 228.105988 0.995 229.041092 5.007 229.078278 1.583 231.129501 0.783 235.052429 0.823 240.105942 2.542 241.041016 2.272 242.0849 0.971 243.056854 2.914 247.051514 2.741 255.057495 0.846 255.093246 1.484 257.072235 30.156 259.052765 0.927 259.08786 4.185 261.067078 3.198 268.101105 1.129 269.073059 0.87 271.088074 4.422 275.082977 7.399 277.098236 1.233 283.088318 28.648001 289.098816 2.811 299.119232 3.821 301.098694 13.477 317.129913 2.495 319.108643 0.906 325.13504 6.833 343.14563 6.263 361.155853 100.0 361.20816 0.728 361.261017 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010130197 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nadifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130197 SCANS=473 55.054283 15.631 67.054367 2.462 79.021179 6.207 161.051071 19.459999 173.527649 3.267 174.058609 2.473 175.066864 7.875 186.058731 2.337 189.08255 20.767 201.082275 6.779 203.098251 5.685 213.082413 2.351 214.053925 5.568 214.090622 2.342 215.098328 15.331 216.104813 2.408 227.098099 5.148 228.105988 3.3 229.041092 16.601999 229.078278 5.25 231.129501 2.595 235.052429 2.731 240.105942 8.431 241.041016 7.533 242.0849 3.221 243.056854 9.663 247.051514 9.091 255.057495 2.805 255.093246 4.92 257.072235 100.0 259.052765 3.073 259.08786 13.877 261.067078 10.604 268.101105 3.742 269.073059 2.885 271.088074 14.665 275.082977 24.534 277.098236 4.087 283.088318 95.0 289.098816 9.322 299.119232 12.672 301.098694 44.689999 317.129913 8.275 319.108643 3.004 325.13504 22.658001 343.145294 20.768 361.155792 75.334 361.20816 2.414 END IONS BEGIN IONS TITLE=CCMSLIB00010130198 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nadifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130198 SCANS=474 40.127087 1.477 40.129208 2.266 79.020744 1.405 173.516174 0.719 343.146057 5.055 361.155884 100.0 361.261017 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010130199 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nadifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130199 SCANS=475 55.054287 14.896 79.021156 5.167 161.051117 19.459999 173.526703 2.517 174.058609 2.473 175.06665 7.875 189.08255 20.767 201.082199 6.779 203.098206 5.685 214.054016 5.568 214.090622 2.342 215.098221 15.025 216.104813 2.408 227.097916 5.105 228.105576 2.926 229.041138 16.601999 229.078918 4.668 231.129501 2.595 235.052429 2.731 240.105865 8.431 241.040756 6.601 242.084778 2.703 243.056824 9.473 247.051285 9.091 255.057495 2.805 255.093307 4.92 257.072205 100.0 259.052795 2.996 259.08786 13.608 261.0672 10.604 268.100769 3.742 269.073059 2.885 271.088104 14.665 275.083038 23.937 277.098419 4.087 283.088226 91.087997 289.098663 9.27 299.119141 11.655 301.098694 44.576 317.130035 8.275 319.108154 2.939 325.135193 22.658001 343.145355 20.584 361.155762 75.334 END IONS BEGIN IONS TITLE=CCMSLIB00010130200 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130200 SCANS=476 42.033932 0.299 42.683826 0.792 42.686157 0.913 43.02916 0.322 44.049564 8.259 51.023003 0.371 53.002258 0.949 54.010117 0.315 55.017895 0.314 61.779991 0.214 63.022964 0.803 65.038635 0.42 67.017853 1.697 69.044739 0.545 70.065155 1.755 78.033859 0.441 79.041672 0.501 83.012772 0.444 88.018227 0.225 90.033867 1.915 91.041679 0.556 93.033539 0.295 94.028816 1.426 95.012794 89.904999 95.015961 0.594 95.018837 0.375 95.04911 0.223 104.049438 0.219 105.044807 2.302 106.028809 0.435 106.052567 2.307 107.036552 0.325 117.04483 0.468 118.052689 0.206 119.036659 0.306 120.008034 0.436 120.04451 3.998 131.060486 0.976 132.044495 0.368 132.055679 0.337 132.068314 0.568 133.039734 3.516 133.063538 0.369 133.076187 0.764 134.023804 0.708 134.047455 0.218 134.060059 0.371 135.031525 0.502 135.055389 0.228 138.04274 0.541 138.046173 0.52 138.048782 0.282 138.055069 52.755001 138.06134 0.378 143.060471 0.632 144.06839 0.247 145.039917 0.263 146.023697 0.494 147.031555 2.387 149.707047 0.391 149.713409 0.487 149.715775 1.062 149.717804 0.552 149.723602 0.439 149.730072 0.329 150.055038 3.139 151.050262 0.413 156.055801 0.315 157.063766 0.224 158.071518 0.393 159.055496 1.279 159.06691 0.232 160.050705 1.669 161.034775 6.933 161.071075 1.893 162.042679 0.301 163.050385 0.449 163.062759 0.2 163.086838 0.479 164.054688 0.334 164.070786 24.49 164.078827 0.258 164.086899 0.4 168.055908 0.42 169.063751 0.264 173.034729 0.272 173.082565 0.579 173.515778 0.382 173.520432 0.484 173.523605 0.694 173.525848 0.581 173.528885 0.579 173.53157 0.46 174.09024 5.035 175.098068 0.254 176.082336 0.208 177.029907 0.276 177.066101 6.434 178.061386 0.991 179.081421 0.305 181.097153 0.603 185.034729 0.487 185.082489 1.509 186.030136 0.327 186.066437 1.569 186.09024 1.931 187.050507 2.35 188.045685 4.47 189.06604 4.382 190.061371 0.656 190.073807 0.406 191.081955 0.449 201.077332 0.45 202.08519 2.554 203.045578 0.302 203.081741 0.341 203.093048 10.593 204.040878 0.215 204.077133 5.148 205.072464 2.114 205.097351 1.013 206.05632 1.782 206.080124 0.501 212.045883 0.284 214.061493 1.597 214.085052 0.288 217.072754 0.882 220.096237 1.414 221.010101 0.538 221.103958 3.678 222.087769 1.383 229.072556 1.305 229.108032 0.449 230.09285 0.36 231.074478 0.267 231.077438 0.393 231.088089 56.103001 231.101639 0.385 232.072159 0.528 232.095917 17.903 233.103806 3.312 245.103958 2.189 247.082947 0.409 247.096786 0.446 247.099854 0.27 247.103973 0.793 247.107513 0.235 247.111328 0.229 247.119247 100.0 247.133957 0.512 248.103104 0.628 257.103638 1.409 259.11969 0.44 262.035461 0.964 272.112518 0.326 272.115845 0.52 273.13443 1.121 274.130951 0.669 288.146301 2.235 300.108734 0.414 315.108795 0.591 316.140564 0.966 325.093079 0.529 340.140564 0.396 341.124908 1.491 350.124573 1.502 366.156097 2.526 368.135681 1.736 369.142151 0.721 384.166992 48.400002 END IONS BEGIN IONS TITLE=CCMSLIB00010130201 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130201 SCANS=477 42.683826 0.881 42.686157 1.016 44.049622 1.637 70.065155 1.952 94.028976 0.728 95.01284 100.0 95.018837 0.418 120.04451 4.447 138.04274 0.601 138.046173 0.579 138.055115 36.641998 163.086929 0.532 164.054688 0.372 164.070847 15.393 164.086899 0.445 173.515778 0.424 173.51947 0.539 173.524734 0.716 173.528885 0.644 173.53157 0.512 177.06633 0.704 181.097153 0.671 186.090302 0.519 191.082138 0.499 202.085297 1.141 203.093201 7.072 204.077408 3.087 205.072464 2.351 206.080124 0.558 217.072754 0.981 220.096237 1.572 221.010101 0.598 221.103958 4.091 222.087814 1.538 229.073044 0.735 229.108032 0.5 231.088394 27.226 232.096085 9.222 233.103958 3.352 245.103943 2.434 247.096786 0.497 247.119354 58.935001 257.103729 1.567 259.11969 0.49 262.035461 1.072 272.112518 0.363 272.115845 0.578 273.13443 1.247 274.130951 0.744 288.146301 2.486 300.108734 0.46 315.108795 0.657 316.140564 1.074 325.093079 0.588 340.140564 0.441 341.124908 1.658 350.124573 1.67 366.156097 2.81 368.135681 1.931 369.142151 0.801 384.166992 53.834 END IONS BEGIN IONS TITLE=CCMSLIB00010130202 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130202 SCANS=478 44.049671 1.637 70.065208 1.843 94.028976 0.728 95.012894 100.0 120.044632 4.447 138.04274 0.601 138.046173 0.579 138.055267 31.738001 164.071014 15.393 173.51947 0.539 173.528458 0.644 177.06633 0.704 186.090302 0.519 191.082138 0.499 202.085297 1.141 203.093277 7.072 204.077393 3.087 205.07254 2.351 206.080124 0.558 217.072998 0.981 220.09639 1.033 221.011261 0.467 221.104156 3.195 222.088196 1.322 229.073547 0.735 229.108032 0.5 231.08844 27.226 232.096222 9.222 233.10405 3.352 245.104126 2.434 247.096786 0.497 247.119781 23.5 257.104004 1.567 259.11969 0.49 272.115845 0.578 273.134827 0.464 288.14801 0.59 300.108734 0.46 325.093079 0.588 350.125458 1.67 368.13562 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010130203 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130203 SCANS=479 42.683826 1.637 42.686157 1.887 138.054428 1.269 173.515778 0.788 173.524734 1.329 173.531662 0.815 247.118896 3.888 262.035461 1.991 384.167023 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130204 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130204 SCANS=480 44.049492 1.03 70.065102 3.312 95.01268 57.855999 95.018837 0.709 120.04438 7.014 138.054993 62.174 163.086929 0.903 164.054688 0.631 164.070663 23.410999 164.086899 0.755 173.529449 0.826 173.531494 0.869 181.097153 1.139 203.092926 3.066 204.077499 1.089 205.072189 1.119 217.072342 1.033 220.09613 2.668 221.009201 1.015 221.103806 6.941 222.087494 2.61 229.072174 0.721 231.088135 10.251 232.095886 11.303 233.103806 3.766 245.103729 3.287 247.119202 100.0 257.103149 1.171 272.112518 0.616 273.134277 2.115 274.130951 1.262 288.145905 4.218 315.108795 1.115 316.140564 1.823 340.140564 0.748 341.124908 2.814 350.122894 1.498 366.156097 4.767 368.135742 3.276 369.142151 1.36 384.16687 16.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010130205 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130205 SCANS=481 44.049671 1.637 70.065208 1.843 94.028976 0.728 95.012947 100.0 120.044685 4.447 138.04274 0.601 138.046173 0.579 138.055328 31.738001 164.071075 15.393 173.51947 0.539 177.06633 0.704 186.090302 0.519 191.082138 0.499 202.085297 1.141 203.093369 7.072 204.077438 3.087 205.07254 2.351 206.080124 0.558 217.072998 0.981 220.09639 1.033 221.011261 0.467 221.104233 3.195 222.088196 1.322 229.073547 0.735 229.108032 0.5 231.088486 27.226 232.096298 9.222 233.104111 3.352 245.104126 2.434 247.096786 0.497 247.119781 23.5 257.104004 1.567 259.11969 0.49 272.115845 0.578 273.134827 0.464 288.14801 0.59 300.108734 0.46 325.093079 0.588 350.125458 1.67 368.13562 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010130206 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130206 SCANS=482 42.683826 1.637 42.686157 1.887 138.054428 1.269 173.515778 0.788 173.531662 0.815 247.118896 3.888 262.035461 1.991 384.167023 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130207 PEPMASS=384.167 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=MCE-DRUG NAME=prazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1 INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130207 SCANS=483 44.049492 1.03 70.065102 3.312 95.012741 57.855999 95.018837 0.709 120.044441 7.014 138.055054 62.174 163.086929 0.903 164.054688 0.631 164.070709 23.410999 164.086899 0.755 173.529449 0.826 181.097153 1.139 203.092926 3.066 204.077499 1.089 205.072189 1.119 217.072342 1.033 220.09613 2.668 221.009201 1.015 221.103821 6.941 222.087494 2.61 229.072174 0.721 231.088211 10.251 232.095901 11.303 233.103806 3.766 245.103729 3.287 247.119217 100.0 257.103149 1.171 272.112518 0.616 273.134277 2.115 274.130951 1.262 288.145905 4.218 315.108795 1.115 316.140564 1.823 340.140564 0.748 341.124908 2.814 350.122894 1.498 366.156097 4.767 368.135742 3.276 369.142151 1.36 384.16684 16.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010130208 PEPMASS=393.142 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=MCE-DRUG NAME=A 1120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130208 SCANS=484 41.038666 0.393 42.033936 0.162 43.017937 0.107 47.029228 0.344 51.022995 0.3 52.018253 0.213 54.01012 0.154 55.01791 0.17 56.013153 0.948 56.049534 0.4 57.013603 0.115 59.029255 0.145 63.022964 0.341 64.018196 0.139 65.019684 0.814 65.036552 0.357 65.038589 81.398003 65.041199 0.572 66.033836 1.439 67.054169 0.92 74.015121 0.403 75.022934 0.195 76.030792 0.151 77.002235 0.24 77.038605 0.107 78.046494 0.109 83.029198 2.859 83.049248 0.109 89.038597 1.04 90.033775 0.098 90.046432 0.432 91.041687 0.191 91.054298 0.117 92.046043 0.298 92.0495 53.723 92.052269 0.732 98.015129 0.379 99.022972 1.094 102.04644 0.242 103.054337 0.142 107.029198 0.148 108.037041 0.144 109.044876 13.13 110.060089 1.88 114.027596 0.231 115.054268 5.567 116.062103 4.773 119.029251 0.387 120.023979 0.503 120.036995 0.14 120.03933 0.574 120.044434 100.0 120.046669 1.522 120.049469 0.671 120.053253 1.531 120.059769 1.371 120.064415 0.762 120.070206 0.38 122.015175 0.245 123.02298 0.093 125.038605 0.848 126.046478 0.289 127.035545 0.106 127.054321 0.251 128.062134 1.735 129.069931 8.163 130.077805 0.164 133.044891 5.759 134.052658 0.173 135.04422 0.47 135.060501 0.14 137.039841 0.317 138.027649 0.665 139.035522 0.732 139.054306 0.222 141.026001 0.126 141.070007 0.545 142.07785 0.841 143.029205 0.15 143.049179 0.271 143.085602 0.307 144.037018 0.809 144.093475 3.343 145.044891 0.779 145.06488 0.964 146.023758 1.711 146.052704 1.144 147.035446 0.69 147.060547 3.096 149.076279 0.395 149.710342 0.208 149.713989 0.276 149.716599 0.526 151.035538 3.356 151.054199 0.126 152.062164 2.888 153.044861 0.112 153.051178 3.006 153.069962 4.474 155.060471 0.438 157.04512 0.177 159.033966 0.146 159.041748 21.896999 159.049469 0.187 159.060181 1.057 160.068497 0.183 161.076401 0.3 163.053207 0.269 163.055496 2.052 164.04335 4.023 165.051224 15.37 167.066956 0.19 168.03717 0.126 168.080933 0.38 169.046143 0.242 169.064987 0.171 170.052795 0.629 171.04187 4.802 171.060272 0.573 172.068436 0.107 173.051193 2.24 173.057648 3.364 173.076401 10.11 173.517532 0.278 173.521484 0.221 173.524033 0.345 173.526581 0.251 177.051361 0.911 178.05925 1.822 179.067047 0.914 182.033783 0.126 182.077606 0.112 183.04184 0.809 184.049652 0.14 185.057526 27.572001 185.067352 0.178 188.087204 0.63 190.102905 0.146 191.041748 0.132 191.066971 1.216 193.046524 0.315 193.082718 3.662 194.078003 0.145 196.049728 0.101 196.075821 0.248 197.057434 0.193 198.065399 1.327 199.073151 1.202 207.061798 0.279 208.093582 0.405 211.073364 0.693 213.05249 0.97 213.076706 0.227 213.088898 40.632999 213.09816 0.186 213.100952 0.255 214.084274 0.499 216.082352 1.553 227.068192 0.425 228.099869 0.781 230.115601 2.806 236.088608 1.951 256.031219 0.298 256.094849 45.52 375.13208 0.394 393.144409 1.179 END IONS BEGIN IONS TITLE=CCMSLIB00010130209 PEPMASS=393.142 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=MCE-DRUG NAME=A 1120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130209 SCANS=485 56.013161 0.243 65.019577 0.684 65.03849 1.888 67.054092 1.04 92.0494 10.449 109.045166 0.238 116.062088 0.667 120.023979 0.568 120.04438 100.0 120.053337 1.73 120.059769 1.55 120.064415 0.861 120.070206 0.43 128.062241 0.337 129.069916 5.229 133.044937 1.544 135.044327 0.531 142.077881 0.673 143.085526 0.31 144.093491 3.779 146.023758 1.933 147.060562 3.499 149.07634 0.447 149.710342 0.236 151.03569 0.59 152.062119 0.668 153.051208 3.363 153.069962 5.056 159.041855 18.188 159.059326 0.871 161.076462 0.339 163.053207 0.304 164.043823 0.3 165.051331 12.938 168.080902 0.43 171.041916 5.427 171.059464 0.381 173.057755 3.49 173.076477 10.483 173.517532 0.315 173.526489 0.284 177.051483 0.33 178.059387 2.059 179.067108 1.033 183.041946 0.443 185.057648 31.160999 188.087158 0.491 191.067078 1.354 193.046921 0.342 193.082855 4.139 198.065445 1.315 199.07309 0.687 211.073456 0.783 213.052155 0.363 213.089218 8.661 214.084473 0.313 216.082581 0.843 228.099869 0.333 230.115768 1.649 236.08873 1.252 256.031219 0.337 256.094879 51.444 375.13208 0.445 393.144409 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130210 PEPMASS=393.142 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=MCE-DRUG NAME=A 1120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130210 SCANS=486 56.013161 0.683 65.019577 1.926 65.03849 5.313 67.054092 2.926 92.049385 29.4 109.045166 0.669 116.062088 1.878 120.04438 100.0 120.052994 1.419 120.064476 0.821 128.062241 0.948 129.069916 14.712 133.044937 4.345 135.044327 1.495 142.077881 1.895 143.085526 0.871 144.093491 10.632 146.023758 5.44 147.060562 9.844 149.07634 1.258 151.03569 1.66 152.062119 1.88 153.051208 9.462 153.069962 14.228 159.04184 51.178001 159.059326 2.452 161.076462 0.955 163.053207 0.856 164.043823 0.844 165.051331 36.405998 168.080902 1.21 171.041901 15.269 171.059464 1.071 173.057755 9.82 173.076492 29.497 173.526489 0.798 177.051483 0.927 178.059387 5.795 179.067108 2.905 183.041946 1.248 185.057648 87.68 188.087158 1.382 191.067078 3.811 193.046921 0.962 193.08284 11.645 198.065445 3.7 199.07309 1.934 211.073456 2.203 213.052292 0.721 213.089279 24.371 214.084473 0.881 228.10025 0.938 230.115723 1.394 END IONS BEGIN IONS TITLE=CCMSLIB00010130211 PEPMASS=393.142 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=MCE-DRUG NAME=A 1120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130211 SCANS=487 92.049408 0.372 120.044151 100.0 120.053436 1.73 120.059769 1.55 120.063934 0.861 120.070206 0.43 173.076202 0.471 173.517532 0.315 185.057663 0.278 213.088791 2.335 216.082565 0.3 230.115677 1.649 236.088593 0.521 256.094757 49.25 375.132843 0.354 393.143951 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130212 PEPMASS=393.142 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=MCE-DRUG NAME=A 1120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130212 SCANS=488 92.049622 0.713 120.023979 0.628 120.044632 100.0 120.06514 0.61 149.710342 0.26 159.043167 0.3 171.042023 0.479 173.076477 1.546 185.0578 1.004 193.08313 0.328 213.052048 0.401 213.089294 8.492 216.082581 0.932 228.099411 0.317 230.115891 1.67 236.088791 1.383 256.031219 0.372 256.095001 56.82 375.13147 0.492 393.146637 0.297 END IONS BEGIN IONS TITLE=CCMSLIB00010130213 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=MCE-DRUG NAME=2-ETHOXYBENZAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(N)=O INCHI=InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) INCHIAUX=SBNKFTQSBPKMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130213 SCANS=489 41.038696 0.078 42.03392 0.144 43.017971 0.132 44.013107 0.263 44.979298 0.231 45.987053 0.177 46.994965 0.593 50.015198 0.425 51.023014 13.784 52.03083 0.174 53.002274 0.339 53.013447 0.1 53.038654 3.337 54.010071 0.178 55.017899 5.057 55.054356 0.061 55.934456 0.064 57.934719 1.441 61.010498 0.379 62.018391 0.676 62.989784 1.51 63.023003 0.258 63.997517 0.093 64.030869 0.045 65.033997 0.057 65.038574 81.962997 65.041634 0.857 65.044609 0.85 65.048721 0.193 66.04644 0.21 67.054276 0.152 70.957726 0.144 72.937004 0.245 74.015129 0.078 74.937439 0.121 75.02298 0.167 75.945198 0.114 76.030792 0.252 77.033722 0.091 77.038612 11.658 77.040665 0.166 78.013206 1.339 78.046463 0.572 79.021049 1.517 79.054268 0.224 80.025818 0.096 81.033577 0.186 83.049232 0.102 90.914848 0.092 90.947838 0.049 91.054283 10.36 91.056946 0.126 92.02565 0.107 93.033531 9.525 93.037086 0.098 93.039917 0.115 93.069946 14.284 93.072632 0.185 94.041405 0.781 95.045609 0.121 95.049194 30.344 95.052101 0.401 95.055367 0.116 95.059662 0.111 97.053421 0.041 98.036209 0.13 102.046471 1.214 103.054298 20.327 103.057831 0.216 103.060608 0.113 105.0448 4.385 105.069832 0.368 107.049202 1.09 108.925369 0.095 111.044144 11.827 111.048759 0.114 111.051781 0.111 114.986221 0.311 115.986214 0.297 116.479912 0.043 116.909264 0.095 118.065247 0.268 119.04921 0.335 120.021095 0.047 120.044464 0.152 121.007637 0.165 121.022842 0.205 121.028564 47.021 121.031342 0.787 121.033676 0.355 121.037018 0.051 121.03949 10.457 121.048874 0.386 121.055931 0.155 121.059052 0.26 121.064789 72.748001 121.066978 1.123 121.070213 0.535 121.073494 0.661 121.07589 0.045 121.08065 0.566 121.085228 0.489 121.091385 0.202 121.100525 0.05 122.036903 0.08 123.991402 0.59 124.991455 0.793 131.04924 21.417999 131.051636 0.253 131.054047 0.148 131.058014 0.098 133.996735 0.143 134.060181 0.046 134.919876 0.087 137.476181 0.24 137.928146 0.227 138.051956 0.043 138.055069 2.456 138.935959 0.212 144.987839 0.618 145.489578 0.133 145.987793 0.693 146.481659 0.156 147.481689 0.151 149.03154 0.507 149.037415 0.382 149.05983 100.0 149.06279 0.215 149.066864 0.107 149.070526 1.67 149.081558 0.649 149.088058 0.731 149.096161 0.303 149.103973 0.179 149.714813 0.106 150.95137 0.24 151.944077 0.122 152.951614 0.341 153.959457 0.87 154.993347 0.606 166.086609 13.241 168.962082 0.344 170.962402 0.338 173.529541 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010130214 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=MCE-DRUG NAME=2-ETHOXYBENZAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(N)=O INCHI=InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) INCHIAUX=SBNKFTQSBPKMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130214 SCANS=490 44.013081 0.263 44.979298 0.231 45.987053 0.177 46.994938 0.593 51.022903 0.292 53.013374 0.1 53.038479 0.598 55.017735 1.789 57.934696 1.441 61.010498 0.379 62.018356 0.676 62.989773 1.51 63.997517 0.093 65.038429 45.622002 65.042496 0.857 65.044609 0.85 65.048843 0.193 70.957664 0.144 72.936951 0.245 74.937439 0.121 75.945198 0.114 77.033722 0.091 77.038429 2.284 78.013199 1.339 79.021042 1.517 79.054169 0.204 90.914848 0.092 91.054108 4.496 92.025497 0.107 93.033371 7.802 93.039917 0.115 93.069748 2.319 95.049019 7.854 95.055611 0.116 95.059662 0.111 98.036049 0.13 102.046326 0.218 103.054146 7.001 103.061417 0.113 105.044632 1.213 105.069733 0.368 107.049049 0.411 108.925369 0.095 111.044006 8.416 111.051781 0.111 114.986221 0.311 115.986214 0.297 116.909302 0.095 119.049011 0.252 120.044464 0.152 121.007637 0.165 121.028458 35.625 121.03923 7.98 121.048874 0.386 121.055931 0.155 121.064713 57.361 121.073524 0.661 121.08065 0.566 121.085228 0.489 121.091385 0.202 123.991379 0.59 124.991455 0.793 131.049164 7.168 131.058563 0.098 133.996735 0.143 134.919876 0.087 137.476181 0.24 137.928146 0.227 138.055054 2.456 138.935959 0.212 144.987839 0.618 145.489578 0.133 145.987793 0.693 146.481659 0.156 147.481689 0.151 149.03154 0.507 149.037415 0.382 149.059814 100.0 149.070526 1.67 149.081558 0.649 149.088058 0.731 149.096161 0.303 149.103973 0.179 150.95137 0.24 151.944077 0.122 152.951614 0.341 153.959457 0.87 154.993347 0.606 166.086609 13.241 168.962082 0.344 170.962402 0.338 173.529541 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010130215 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=MCE-DRUG NAME=2-ETHOXYBENZAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(N)=O INCHI=InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) INCHIAUX=SBNKFTQSBPKMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130215 SCANS=491 44.013081 0.576 44.979298 0.507 45.987053 0.389 46.994938 1.3 51.022903 0.641 53.013374 0.219 53.038479 1.31 55.01778 2.459 57.934696 3.158 61.01054 0.832 62.018375 1.481 62.989796 3.309 63.997517 0.205 65.038429 100.0 65.042496 1.879 65.044609 1.862 65.046448 0.984 65.048843 0.423 70.957664 0.315 72.936951 0.538 74.937439 0.265 75.945198 0.249 77.033722 0.199 77.038429 5.006 78.013199 0.709 79.021126 0.295 79.054169 0.447 90.914848 0.202 91.0541 9.856 92.025497 0.236 93.033371 17.101999 93.039917 0.251 93.069763 5.033 95.049019 17.216 95.055611 0.255 95.059662 0.244 98.036049 0.284 102.046326 0.477 103.054146 15.345 103.061417 0.248 105.044632 2.658 107.049202 0.345 108.925369 0.209 111.044006 18.448 111.051781 0.243 116.909302 0.208 120.044464 0.334 121.007637 0.362 121.028435 78.086998 121.039276 17.493 121.048874 0.846 121.055931 0.34 121.06472 4.969 131.049149 9.055 134.919876 0.19 137.928146 0.497 138.935959 0.466 153.959427 0.744 173.529541 0.264 END IONS BEGIN IONS TITLE=CCMSLIB00010130216 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=MCE-DRUG NAME=2-ETHOXYBENZAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(N)=O INCHI=InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) INCHIAUX=SBNKFTQSBPKMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130216 SCANS=492 55.017742 0.915 61.010487 0.162 62.018444 0.203 62.989735 0.286 65.038765 0.098 78.013206 1.176 79.021042 1.382 91.054344 0.12 93.069778 0.887 95.049065 0.148 103.054207 0.234 105.069794 0.152 107.048996 0.173 114.986221 0.311 115.986214 0.297 119.048912 0.118 121.028496 3.392 121.064743 34.939999 121.073486 0.394 121.080688 0.325 121.085396 0.279 123.991417 0.29 124.991539 0.793 131.049179 3.949 137.476181 0.24 138.055069 1.658 144.987885 0.618 145.489578 0.133 145.987793 0.693 147.481689 0.151 149.03157 0.507 149.037415 0.382 149.059814 100.0 149.070526 1.67 149.081558 0.649 149.088104 0.731 149.096161 0.303 149.103973 0.179 150.951355 0.235 152.951538 0.341 153.959442 0.324 154.993393 0.606 166.086609 13.241 168.962128 0.18 170.962418 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010130217 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=MCE-DRUG NAME=2-ETHOXYBENZAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(N)=O INCHI=InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) INCHIAUX=SBNKFTQSBPKMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130217 SCANS=493 55.017704 2.339 61.010418 0.223 62.018288 0.632 62.989735 0.696 65.038673 0.145 78.013199 1.75 79.021034 1.983 91.054123 0.603 93.069725 3.031 95.048965 0.458 103.054123 0.979 105.06971 0.481 107.049019 0.537 119.049057 0.329 121.028519 13.082 121.037491 0.262 121.064697 74.992996 121.073547 0.865 121.080627 0.741 121.085136 0.64 121.091385 0.265 123.991364 0.771 124.991371 0.995 131.049164 9.371 131.058563 0.128 133.996735 0.187 138.055054 3.211 144.987671 0.186 146.481659 0.203 149.031509 0.496 149.037399 0.34 149.05983 100.0 149.070541 1.639 149.081573 0.669 149.088013 0.736 149.096176 0.309 150.951385 0.314 151.944077 0.16 152.951691 0.426 153.959488 1.138 154.993195 0.223 166.086609 5.563 168.962051 0.45 170.962387 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010130223 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ocaperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130223 SCANS=499 41.038685 0.149 50.275776 0.24 56.049545 0.292 64.018173 0.104 65.036537 0.076 65.038612 16.754 65.040787 0.104 66.03389 0.261 67.054253 0.124 80.049522 0.065 81.057411 0.102 92.04953 14.131 92.05291 0.154 93.057426 0.083 108.068283 0.233 109.076218 0.067 110.053749 0.107 110.060081 77.252998 110.063934 0.77 110.066246 0.233 110.068451 0.091 112.064362 0.159 118.052605 0.095 119.060417 0.076 131.060394 0.078 132.068359 0.137 132.080856 0.072 133.065094 0.068 133.068451 0.108 133.076065 38.634998 133.078445 0.307 133.082077 0.276 133.085693 0.279 135.055328 1.41 145.076141 0.136 149.715912 0.428 157.076324 0.173 158.083969 0.219 159.091812 0.464 173.107651 2.618 173.518036 0.195 173.521362 0.099 173.525345 0.248 183.092102 0.119 201.058746 0.345 201.0672 0.2 201.082047 0.079 201.08519 0.111 201.088257 0.257 201.091446 0.602 201.093933 0.45 201.102539 100.0 201.111313 0.486 201.113571 0.682 201.116837 0.202 201.119568 0.105 201.137756 0.251 201.146637 0.347 290.0448 0.163 307.071075 0.25 421.204712 5.699 END IONS BEGIN IONS TITLE=CCMSLIB00010130224 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ocaperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130224 SCANS=500 65.038399 0.397 92.049713 0.914 110.059883 15.861 133.075928 32.457001 133.085815 0.607 135.055161 1.002 159.091721 0.385 173.107758 2.391 173.518036 0.424 201.058746 0.751 201.0672 0.436 201.1026 100.0 201.137756 0.547 201.146637 0.755 290.0448 0.354 307.071075 0.544 421.204712 12.401 END IONS BEGIN IONS TITLE=CCMSLIB00010130225 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ocaperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130225 SCANS=501 65.038399 0.508 92.049713 1.17 110.059883 20.294001 133.075928 41.528999 133.085815 0.776 135.055161 1.282 159.091721 0.493 173.107758 3.059 173.51799 0.456 201.10257 100.0 201.137711 0.526 201.146622 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010130226 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ocaperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130226 SCANS=502 201.058746 0.751 201.0672 0.436 201.1026 100.0 201.137787 0.547 201.146637 0.755 290.0448 0.354 307.071075 0.544 421.205688 3.243 END IONS BEGIN IONS TITLE=CCMSLIB00010130227 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ocaperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130227 SCANS=503 173.518066 1.225 201.102661 100.0 421.204437 35.816002 END IONS BEGIN IONS TITLE=CCMSLIB00010130228 PEPMASS=828.474 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=MCE-DRUG NAME=josamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(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-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130228 SCANS=504 41.038681 25.521999 42.033928 4.526 43.017941 6.203 44.049568 7.295 45.033585 1.467 45.0574 1.355 46.065208 1.476 51.022991 3.069 53.038654 22.757999 55.041706 1.089 55.054287 4.541 56.049538 1.418 57.033546 1.139 57.0574 0.816 57.069927 32.220001 58.02877 1.852 58.065166 18.715 59.049191 14.785 65.038612 3.808 66.04644 5.14 68.0495 8.879 69.033508 4.248 70.065155 4.877 71.072983 2.187 72.044418 0.686 72.080803 2.174 73.052223 30.208 77.038612 6.745 79.054245 33.131001 80.0495 8.476 81.033531 4.969 81.057343 9.357 81.069916 21.385 82.065155 3.62 83.049103 19.483999 83.072998 2.405 84.080818 4.981 85.02845 2.467 85.064789 9.869 86.060097 1.477 86.096413 1.243 87.04409 9.447 87.067909 1.014 88.075714 49.058998 88.078072 0.68 91.054276 0.769 94.041321 1.16 94.065254 1.143 95.049202 6.178 96.080818 23.323 98.060059 0.964 98.096474 42.306999 100.075722 7.743 101.083565 6.537 102.091461 0.88 105.044777 1.243 109.064835 100.0 109.069351 0.886 110.096664 0.705 111.044167 1.893 112.07576 1.443 113.083572 0.765 114.091415 6.225 115.099228 7.29 116.070686 19.24 116.107018 1.097 126.091431 4.343 127.075249 1.927 128.107086 1.32 149.715668 2.985 149.717911 0.92 156.102066 18.306 163.054489 0.845 164.062225 0.929 165.070175 3.443 173.515472 2.637 173.522354 4.607 173.525665 4.546 173.527863 4.229 173.533829 1.702 174.112778 95.730003 174.11615 0.904 185.117538 1.879 229.144226 8.069 END IONS BEGIN IONS TITLE=CCMSLIB00010130229 PEPMASS=828.474 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=MCE-DRUG NAME=josamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(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-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130229 SCANS=505 57.069824 9.608 73.052193 2.6 79.054039 5.926 81.069748 4.854 83.04895 19.907 85.064705 4.161 88.075691 5.988 98.096298 4.416 109.064713 100.0 116.070702 3.531 127.07515 3.587 156.102051 6.681 173.515472 4.911 173.527863 7.875 173.533829 3.169 174.112854 79.111 185.117554 3.499 229.144226 15.024 END IONS BEGIN IONS TITLE=CCMSLIB00010130230 PEPMASS=828.474 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=MCE-DRUG NAME=josamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(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-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130230 SCANS=506 57.069778 22.548 73.052193 6.102 79.054039 13.908 81.069748 11.392 83.048981 30.316999 85.064644 6.504 88.075623 14.051 98.096405 6.484 109.06472 100.0 173.515259 10.404 173.533615 7.438 END IONS BEGIN IONS TITLE=CCMSLIB00010130231 PEPMASS=828.474 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=MCE-DRUG NAME=josamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(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-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130231 SCANS=507 57.069977 2.986 83.048927 19.907 85.064743 4.161 88.075859 2.603 98.09623 4.416 109.064705 100.0 116.070702 3.531 127.07515 3.587 156.102051 6.681 173.527863 7.875 174.112839 79.111 185.117554 3.499 229.144165 15.024 END IONS BEGIN IONS TITLE=CCMSLIB00010130232 PEPMASS=828.474 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=MCE-DRUG NAME=josamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(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-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130232 SCANS=508 109.064758 46.785999 173.515671 12.908 173.534042 8.082 174.112869 100.0 229.144302 29.517 END IONS BEGIN IONS TITLE=CCMSLIB00010130233 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130233 SCANS=509 41.272892 0.066 42.033924 0.094 44.017815 0.133 45.033554 0.071 48.024956 0.247 50.015205 0.105 51.023003 1.759 53.038647 0.374 54.033909 0.16 55.01791 0.345 63.022972 0.201 65.03862 3.695 67.054268 0.065 76.030769 0.42 77.038605 3.793 78.04644 1.085 79.041695 0.094 79.054245 3.292 80.049492 0.182 80.062088 0.07 87.022995 0.099 89.03862 0.622 90.046455 0.763 91.054276 12.205 91.056824 0.16 92.025749 0.089 92.0495 0.358 92.062096 0.387 93.069923 0.899 94.041412 0.166 95.049179 3.428 98.015068 0.087 101.038635 0.3 102.046455 0.882 103.041733 0.716 103.054276 3.297 104.049522 0.739 104.06208 0.694 105.033546 0.598 105.044769 0.551 105.057365 1.263 105.069923 2.882 106.041397 0.79 106.065208 0.19 107.049194 3.896 107.051483 0.076 108.056976 0.113 109.064819 0.096 110.060097 0.081 111.022919 0.09 115.054276 0.588 116.049545 0.254 116.062088 0.076 117.057373 6.307 118.041313 0.843 118.065193 7.262 118.067474 0.12 119.049225 1.798 119.073044 1.659 120.044418 0.124 120.057037 0.918 120.080856 0.532 121.064857 5.749 122.072716 0.499 123.08049 0.097 124.051926 0.088 128.049606 0.108 128.062119 0.207 129.033554 0.705 129.057358 0.424 129.069992 0.102 130.065216 6.468 130.067719 0.08 131.036667 0.983 131.049255 2.173 131.060593 0.085 131.067337 0.134 131.073044 21.950001 131.075272 0.308 131.078125 0.158 131.080551 0.065 132.044479 0.199 132.056992 0.114 132.080902 0.33 133.028473 0.158 133.052307 8.667 133.054855 0.105 133.064911 1.017 134.06015 0.774 134.072708 2.33 135.041061 0.073 135.044128 4.866 135.080582 0.638 136.051926 0.249 136.075821 0.207 143.04921 0.209 144.057022 0.113 145.052368 0.215 145.064926 0.159 146.06015 8.531 146.071365 0.56 147.044174 0.5 147.067978 4.895 148.039413 0.447 148.052063 0.956 148.066727 0.125 148.068893 0.116 148.07579 35.645 148.078537 0.289 148.082718 0.224 149.047348 0.096 149.059845 1.445 149.08371 0.148 149.702942 0.097 149.709595 0.147 149.711761 0.083 149.713287 0.197 149.716385 0.271 149.719543 0.154 149.724655 0.127 149.727768 0.104 150.046478 0.236 150.067657 10.201 151.039108 0.301 151.075485 1.408 152.062149 0.216 157.028549 0.245 157.052338 0.091 158.060226 0.44 158.072876 0.285 159.031647 0.184 159.04425 0.276 159.068054 4.854 160.039383 0.299 160.075882 1.759 161.047287 0.782 161.083725 0.638 162.055161 0.465 162.091583 0.134 163.054428 0.217 163.062988 1.726 164.062347 0.098 164.083267 0.074 164.107132 0.11 165.070114 0.315 165.074783 0.15 165.082855 0.176 165.091232 21.077999 165.099319 0.118 165.101608 0.09 165.107468 0.151 169.065109 0.084 172.039444 0.128 173.521179 0.064 173.523285 0.208 173.52597 0.162 173.527588 0.181 174.046432 0.089 174.055237 12.284 174.064056 0.071 174.06778 0.25 175.039337 0.073 175.063049 0.901 175.07579 0.152 176.054001 0.071 176.059204 0.178 176.062195 0.495 176.070862 60.905998 176.079483 0.358 176.082596 0.167 176.084946 0.08 176.088547 0.15 177.042252 0.11 177.069885 0.13 177.078705 17.921 177.091019 0.22 178.077957 0.292 185.038635 0.07 186.046677 0.069 187.054443 0.299 188.062103 0.152 188.070892 0.16 189.07016 0.842 189.078644 0.237 189.091309 1.11 190.065308 0.171 190.07814 0.237 190.086517 5.802 191.073181 0.31 191.0858 0.125 192.061447 0.222 192.065781 1.942 192.071259 0.066 192.080658 0.084 192.08287 0.118 192.086411 0.305 192.088974 0.329 192.091888 0.659 192.094254 1.587 192.097656 1.05 192.102188 100.0 192.11232 0.755 192.11525 0.19 192.118134 0.149 192.120956 0.107 192.143875 0.311 200.062271 0.224 202.078033 0.192 204.102005 0.277 205.110245 0.433 283.06488 0.116 293.118713 0.215 308.133545 0.199 312.159332 0.18 340.154358 0.344 341.160156 0.137 356.145416 0.112 356.186218 18.697001 END IONS BEGIN IONS TITLE=CCMSLIB00010130234 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130234 SCANS=510 48.02425 0.307 79.054092 1.007 91.054214 0.363 103.054222 0.782 104.061798 0.3 105.069847 2.752 107.049179 0.541 118.041008 0.426 120.057106 0.351 121.06485 0.897 122.072914 0.318 131.073044 2.104 133.064941 1.707 134.072678 1.492 135.044174 1.219 135.080658 0.976 136.051926 0.535 147.067993 0.519 148.052734 0.308 148.07576 5.856 150.067688 8.968 151.0755 1.695 158.073059 0.353 159.068069 2.838 160.075974 1.064 161.083786 0.527 163.062927 0.319 165.074783 0.323 165.09137 19.843 165.107468 0.324 173.523041 0.421 173.528259 0.389 176.071045 10.594 176.088547 0.322 177.078857 14.909 189.091522 0.649 190.086655 2.743 192.061447 0.477 192.086609 0.654 192.102249 100.0 192.143875 0.667 204.102005 0.594 205.110245 0.93 283.06488 0.249 293.118713 0.462 308.133545 0.426 312.159332 0.386 340.154358 0.738 341.160156 0.293 356.145416 0.241 356.186218 40.130001 END IONS BEGIN IONS TITLE=CCMSLIB00010130235 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130235 SCANS=511 79.054092 1.378 91.054214 0.497 103.054222 1.071 104.061798 0.411 105.069778 3.767 107.049179 0.74 118.041008 0.584 120.057106 0.48 121.06485 1.228 122.072914 0.436 131.073044 2.88 133.06488 2.337 134.072617 2.042 135.044174 1.669 135.080505 1.336 136.051926 0.732 147.067993 0.711 148.052734 0.422 148.075745 8.016 150.067627 12.275 151.075485 2.141 158.073059 0.483 159.068069 3.885 160.075974 1.457 161.083786 0.722 163.062927 0.436 165.091309 12.285 165.107468 0.443 173.528336 0.497 176.07103 14.502 176.088547 0.441 177.078842 20.408001 190.086639 3.598 192.060974 0.652 192.102234 100.0 204.102112 0.492 340.153076 0.422 END IONS BEGIN IONS TITLE=CCMSLIB00010130236 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130236 SCANS=512 165.091385 9.114 173.528198 0.97 190.08696 0.966 192.10228 40.345001 283.06488 0.621 356.145416 0.6 356.186218 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130237 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130237 SCANS=513 48.02425 0.307 105.07003 1.006 133.065079 0.894 134.072845 0.488 135.081009 0.394 148.075974 0.445 150.06778 6.236 151.075531 1.695 159.0681 0.343 165.074783 0.323 165.091385 19.843 173.523041 0.421 176.071136 1.523 177.078918 3.399 189.091522 0.649 190.086624 2.743 192.062057 0.364 192.086609 0.654 192.102249 100.0 192.143875 0.667 204.101944 0.594 205.110245 0.93 293.118713 0.462 308.133545 0.426 312.159332 0.386 340.154907 0.738 341.160156 0.293 356.186401 1.243 END IONS BEGIN IONS TITLE=CCMSLIB00010130238 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130238 SCANS=514 79.054085 1.378 91.054214 0.497 103.054161 1.071 104.061798 0.411 105.069801 3.767 107.049179 0.74 118.041008 0.584 120.057045 0.48 121.06469 1.228 122.072914 0.436 131.073044 2.88 133.06488 2.337 134.072601 2.042 135.044266 1.669 135.080414 1.336 136.051926 0.732 147.067825 0.711 148.052734 0.422 148.075729 8.016 150.067627 12.275 151.075424 2.141 158.073059 0.483 159.068069 3.885 160.07608 1.457 161.083633 0.722 165.091278 12.285 176.07103 14.502 176.088547 0.441 177.078827 20.408001 190.08667 3.598 192.060974 0.652 192.102219 100.0 204.102112 0.492 340.153076 0.422 END IONS BEGIN IONS TITLE=CCMSLIB00010130239 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130239 SCANS=515 165.09137 9.114 190.08696 0.966 192.10228 40.345001 356.186218 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130240 PEPMASS=356.186 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=MCE-DRUG NAME=tetrahydropalmatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130240 SCANS=516 48.02425 0.307 105.07 1.006 133.065094 0.894 134.072845 0.488 135.080719 0.394 148.075974 0.445 150.067764 6.236 151.075577 1.695 159.0681 0.343 165.074722 0.323 165.091354 19.843 173.523819 0.421 176.071091 1.523 177.078903 3.399 189.091293 0.649 190.086639 2.743 192.102188 100.0 192.143875 0.667 204.101593 0.594 205.110153 0.93 293.118713 0.462 308.133545 0.426 312.159332 0.386 340.154663 0.738 341.160156 0.293 356.185913 1.243 END IONS BEGIN IONS TITLE=CCMSLIB00010130241 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130241 SCANS=517 40.018303 0.314 41.026096 4.517 42.033863 3.022 43.017956 0.398 43.054356 0.429 44.049534 8.056 45.033588 0.378 45.242828 0.843 45.245243 0.528 53.038597 0.72 54.033932 0.333 55.017948 0.499 55.054188 3.145 56.049484 59.108002 56.053505 1.213 57.03352 0.516 57.057297 1.481 58.065102 5.203 65.038605 0.987 67.041512 0.806 68.049278 5.025 70.065041 3.341 71.049149 0.382 71.072823 0.641 72.080711 2.181 74.059944 2.494 77.038582 1.565 80.04937 0.877 82.06501 7.695 84.080643 5.361 86.059998 4.077 89.038589 0.397 91.054161 3.033 93.033508 0.593 93.069809 1.557 95.049042 8.051 100.075691 76.521004 100.07869 0.826 100.082779 1.443 100.087234 0.988 102.091461 1.111 111.04393 2.049 115.05439 0.331 116.049583 0.904 117.057381 0.775 119.049187 1.295 121.028305 1.007 121.064758 2.679 122.036171 0.919 123.043976 3.361 128.049454 0.427 128.062164 0.409 129.057465 0.492 129.069855 0.962 130.065186 3.016 134.060089 0.374 136.051926 1.734 137.059708 1.605 139.054337 1.514 140.049545 0.609 141.069962 0.264 149.70607 0.49 149.713531 0.315 149.715576 1.748 149.717987 0.378 149.721756 0.628 150.046555 0.858 150.067871 0.877 151.054382 0.832 151.075439 3.939 152.06218 4.43 153.057327 0.492 153.069992 0.469 154.065048 1.586 155.073196 0.34 156.080734 3.851 163.054367 3.862 164.049606 0.851 164.062164 2.87 165.070084 4.323 166.065338 2.047 166.077927 0.815 167.073151 17.841 167.085831 2.61 168.081055 7.084 169.065048 0.968 173.51828 0.83 173.521362 1.049 173.523865 1.068 173.526566 0.971 173.529053 0.723 174.046738 0.315 176.062271 1.489 177.057556 0.667 177.070099 1.312 178.065414 2.292 178.077927 0.577 179.06073 0.318 179.073212 6.161 180.081024 7.932 180.102234 17.356001 181.088745 0.621 182.096664 2.311 183.068268 6.776 184.07605 10.024 188.049683 0.768 189.057495 1.078 190.065308 9.358 191.073135 19.278 192.080994 10.568 193.088821 19.219999 194.086121 0.392 194.096634 65.156998 194.117905 1.167 196.07605 10.026 198.091858 1.054 201.057571 0.508 202.065628 0.321 203.073227 1.286 204.081131 5.118 205.088867 0.803 206.118118 12.645 207.068481 1.987 208.132904 0.619 210.091812 5.982 212.107346 2.139 220.07605 1.023 221.084167 0.816 222.066025 0.556 222.078781 0.618 222.081757 0.403 222.091797 100.0 222.104279 0.534 224.107788 1.23 224.115555 0.498 224.128586 85.717003 224.141495 0.618 228.081421 0.353 229.076584 0.384 230.084045 0.544 236.107803 1.59 240.103027 0.778 247.123886 1.125 248.108017 0.954 265.134796 0.619 266.118988 0.747 283.144867 22.313999 283.180817 0.648 407.134186 0.614 407.197235 37.879002 407.26123 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010130242 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130242 SCANS=518 42.033756 3.949 44.049469 8.579 45.242828 1.102 45.245243 0.69 53.038532 0.941 55.054115 4.11 56.049362 77.244003 56.053505 1.585 57.057121 1.723 58.065041 6.8 67.041512 1.053 68.049278 6.567 70.064949 4.366 71.072769 0.837 72.080612 2.85 74.059891 3.259 80.04937 1.146 82.064964 10.057 84.080597 7.006 86.059952 5.328 91.054024 3.963 93.06974 2.034 95.048973 10.521 100.075623 100.0 100.082779 1.885 100.087234 1.291 102.091461 1.452 111.0439 2.677 119.049171 1.692 121.028069 1.295 121.064735 3.501 122.03614 1.2 123.043922 4.392 129.069778 1.257 130.065109 2.316 136.051865 2.265 137.059692 2.097 150.067871 1.146 151.0755 5.147 154.064911 2.073 156.080704 5.032 167.072952 2.825 167.086487 1.488 168.0811 9.258 173.51828 1.084 173.521164 1.371 173.526901 1.269 173.529053 0.945 180.081146 3.694 180.10228 22.681 182.096664 3.02 183.068283 8.856 184.076096 13.1 192.081299 1.656 193.088882 3.28 194.096725 50.220001 194.117905 1.525 196.076065 13.102 198.091934 1.377 204.081299 3.264 205.088608 0.801 206.118118 16.525 207.068802 2.212 208.132904 0.809 210.091873 7.817 212.107376 2.795 220.075806 0.877 221.084381 0.774 222.066025 0.727 222.092041 59.352001 224.108383 0.998 224.128769 77.508003 236.108017 2.078 240.103333 1.016 247.124146 1.47 248.108398 1.247 265.134796 0.809 266.118988 0.976 283.145111 29.16 283.180817 0.847 407.134186 0.802 407.197235 49.500999 407.26123 0.6 END IONS BEGIN IONS TITLE=CCMSLIB00010130243 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130243 SCANS=519 42.033756 3.949 44.049416 8.579 53.038532 0.941 55.054115 4.11 56.049343 77.244003 56.053505 1.585 57.057121 1.723 58.06498 6.8 67.041512 1.053 68.049278 6.567 70.064964 4.366 71.072769 0.837 72.080612 2.85 74.059822 3.259 80.04937 1.146 82.064911 10.057 84.080597 7.006 86.059837 5.297 91.054024 3.963 93.06974 2.034 95.048935 10.521 100.075523 100.0 100.082672 1.885 100.087402 1.291 111.0439 2.677 119.049171 1.692 121.028069 1.295 121.064659 3.501 122.03614 1.2 123.043961 4.392 129.069778 1.257 130.065109 2.316 136.051865 2.265 137.059753 2.097 151.075378 4.854 154.064911 2.073 156.080704 5.032 167.072952 2.825 167.086487 1.488 168.081055 9.258 173.517334 0.873 173.521164 1.371 180.081146 3.694 180.10199 3.457 182.096664 3.02 183.068268 8.856 184.07605 13.1 192.081299 1.656 193.088882 3.28 194.096695 50.220001 196.076035 8.363 204.081299 3.264 205.088608 0.801 206.117813 0.947 207.068802 2.212 208.132904 0.809 210.091858 3.858 220.075806 0.877 221.084381 0.774 222.092041 14.601 224.129044 1.004 END IONS BEGIN IONS TITLE=CCMSLIB00010130244 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130244 SCANS=520 44.049526 5.061 56.0495 9.196 58.065136 3.733 70.064896 1.061 74.06002 1.896 82.065132 3.44 86.060005 5.542 95.049469 0.804 100.075699 100.0 100.082611 1.744 100.086975 0.884 102.091461 1.511 121.065063 0.816 123.043762 1.227 137.059601 0.989 150.067871 1.192 151.075592 5.354 168.081329 1.328 173.519043 1.128 173.526901 1.32 180.102325 23.591 183.068359 2.166 184.076218 7.452 194.096878 5.981 194.117996 1.587 196.076126 13.628 198.091934 1.432 206.118164 17.188 210.091904 8.131 212.107452 2.907 222.066025 0.756 222.092087 61.733002 224.108383 1.038 224.12883 80.617996 236.108017 2.162 240.103546 1.057 247.124146 1.529 248.108398 1.297 265.136139 0.802 266.118988 1.015 283.145294 30.33 407.198151 11.558 END IONS BEGIN IONS TITLE=CCMSLIB00010130245 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130245 SCANS=521 44.049599 2.564 45.242828 2.227 45.245243 1.394 56.049549 3.328 58.06514 2.007 86.060204 2.567 100.075729 34.935001 100.083328 1.732 151.075562 3.073 173.526886 1.899 173.529053 1.909 180.10231 12.913 184.075989 2.701 194.117752 1.674 196.075912 6.624 206.118073 11.419 210.091782 4.102 212.107056 1.6 222.091904 44.671001 224.128662 81.994003 240.103104 2.017 265.133514 1.634 283.144897 50.016998 283.180817 1.711 407.134186 1.621 407.197021 100.0 407.26123 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010130246 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130246 SCANS=522 42.033787 3.949 44.049423 8.579 53.038532 0.941 55.054142 4.11 56.049358 77.244003 56.052612 1.569 56.054298 1.585 57.057125 1.723 58.065006 6.8 67.041512 1.053 68.049286 6.567 70.064964 4.366 71.072769 0.837 72.080612 2.85 74.05986 3.259 80.049339 1.146 82.064949 10.057 84.080627 7.006 86.059845 5.297 91.054008 3.963 93.069664 2.034 95.048943 10.521 100.075546 100.0 100.082558 1.885 100.087402 1.291 111.043945 2.677 119.049301 1.692 121.028099 1.295 121.06469 3.501 122.035965 1.2 123.043953 4.392 129.069946 1.185 130.065155 2.316 136.051956 2.265 137.059677 2.097 151.075317 4.854 154.064865 2.073 156.080719 5.032 167.072952 2.825 167.086487 1.488 168.081055 9.258 173.521164 1.371 180.081146 3.694 180.102158 3.457 182.096817 3.02 183.068298 8.856 184.076035 13.1 192.081284 1.656 193.088806 3.28 194.096695 50.220001 196.07608 8.363 204.081268 3.264 205.088608 0.801 206.117813 0.947 207.068787 2.212 208.132904 0.809 210.091919 3.858 220.075806 0.877 221.084381 0.774 222.092041 14.601 224.129044 1.004 END IONS BEGIN IONS TITLE=CCMSLIB00010130247 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130247 SCANS=523 44.04945 5.061 56.049397 9.196 58.065029 3.733 70.064896 1.061 74.059944 1.896 82.065002 3.44 86.059898 5.542 95.049469 0.804 100.075592 100.0 100.082611 1.744 100.086975 0.884 102.091331 1.511 121.065063 0.816 123.043762 1.227 137.059601 0.989 150.067871 1.192 151.075516 5.354 168.081223 1.328 173.519043 1.128 180.102234 23.591 183.068161 2.166 184.076157 7.452 194.096756 5.981 194.117996 1.587 196.07608 13.628 198.091782 1.432 206.118149 17.188 210.091904 8.131 212.107452 2.907 222.066025 0.756 222.092087 61.733002 224.128815 80.617996 236.108063 2.162 240.103546 1.057 247.124283 1.529 248.108398 1.297 265.136139 0.802 266.118988 1.015 283.145416 30.33 407.198639 11.558 END IONS BEGIN IONS TITLE=CCMSLIB00010130248 PEPMASS=407.197 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=MCE-DRUG NAME=(R)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 INCHIAUX=OGHNVEJMJSYVRP-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130248 SCANS=524 44.04958 2.564 45.242813 2.227 56.049549 3.328 58.065147 1.771 86.060165 2.567 100.075768 34.935001 100.083328 1.732 151.075638 3.073 173.529053 1.909 180.102432 12.913 184.075607 2.701 194.117752 1.674 196.076126 6.624 206.118164 11.419 210.091965 4.102 212.107056 1.6 222.092026 44.671001 224.128769 81.994003 240.103104 2.017 265.133514 1.634 283.14505 50.016998 283.180817 1.711 407.197418 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130249 PEPMASS=423.218 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=MCE-DRUG NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 INCHIAUX=SYWHXTATXSMDSB-GSLJADNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130249 SCANS=525 43.017818 58.806999 91.0541 12.085 93.069519 13.768 97.064529 18.608 101.023544 13.374 105.069855 27.885 119.085518 14.709 121.064903 28.389999 123.080498 16.726 131.085526 12.004 143.085709 34.247002 145.101242 16.889999 147.080215 17.289 149.715088 32.854 149.717468 14.705 152.062195 20.419001 153.069962 9.081 155.085556 6.247 157.101379 18.386999 159.081177 14.999 161.096405 21.374001 163.054474 10.083 163.111923 15.59 165.07016 50.055 166.078293 21.094999 167.085678 17.409 169.101562 17.051001 171.117157 12.398 173.517624 17.299999 173.522049 18.624001 173.525513 26.819 173.529709 18.252001 176.062286 11.682 178.077988 17.226999 181.064911 9.81 181.10202 100.0 182.109116 7.495 183.116623 14.744 187.054382 21.797001 188.062271 22.511999 189.070038 92.296997 189.092438 13.794 190.077805 19.410999 191.085602 19.444 195.117432 14.406 197.132935 18.311001 211.112152 6.956 221.132309 12.761 224.12027 8.327 239.143585 79.242996 265.159912 17.163 423.219513 86.817001 END IONS BEGIN IONS TITLE=CCMSLIB00010130250 PEPMASS=423.218 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=MCE-DRUG NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 INCHIAUX=SYWHXTATXSMDSB-GSLJADNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130250 SCANS=526 43.017818 67.737 91.0541 13.92 93.069519 15.859 97.064529 21.434 101.023544 15.404 105.069855 32.118999 119.085518 16.943001 121.064903 32.701 123.080498 19.266001 131.085526 13.826 143.085709 39.448002 145.101242 19.455 147.080215 19.914 157.101379 21.179001 159.081177 17.275999 161.096405 24.620001 163.111923 17.958 169.101761 19.641001 171.117157 14.281 173.517624 19.927 173.525009 30.891001 173.529709 21.024 181.102448 42.553001 183.116623 16.982 189.092438 15.889 195.117432 16.593 197.132935 21.091 221.132309 14.699 239.14389 50.900002 265.159912 19.77 423.219513 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130251 PEPMASS=423.218 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=MCE-DRUG NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 INCHIAUX=SYWHXTATXSMDSB-GSLJADNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130251 SCANS=527 43.017815 100.0 91.0541 20.549999 93.069519 23.413 97.064636 31.643 105.069855 47.417 119.085304 25.013 121.06485 48.277 123.080498 28.443001 131.085526 20.412001 143.085739 58.237 145.101242 28.722 147.080261 29.399 157.101273 27.563999 159.081177 25.504999 161.096283 27.886999 163.111801 24.382999 169.101761 28.995001 171.117157 21.083 173.517624 29.417999 181.102234 62.821999 183.116623 25.070999 195.117432 24.496 221.132309 21.700001 239.144287 29.004 END IONS BEGIN IONS TITLE=CCMSLIB00010130253 PEPMASS=423.218 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=MCE-DRUG NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 INCHIAUX=SYWHXTATXSMDSB-GSLJADNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130253 SCANS=529 43.01783 60.229 97.0644 34.176998 101.023544 30.264 119.085732 33.173 121.064972 53.790001 143.085648 38.921001 147.08017 38.905998 157.101486 41.609001 161.096497 48.368999 163.112045 35.279999 173.525009 60.688999 181.102661 80.299004 189.092438 31.216 197.132935 41.437 239.143738 100.0 265.159912 38.84 END IONS BEGIN IONS TITLE=CCMSLIB00010130254 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=MCE-DRUG NAME=Vardenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C)c2c(=O)[nH]c(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)nn12 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=3 SPECTRUMID=CCMSLIB00010130254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130254 SCANS=530 41.038631 1.213 42.033894 7.857 43.054302 1.016 54.033863 1.842 55.041698 0.874 55.054253 5.405 56.049484 1.85 58.06493 5.181 66.033829 0.441 67.041687 0.612 68.013084 7.865 68.049446 1.395 69.044701 0.562 70.065041 2.367 72.080505 12.479 80.049431 1.599 82.065109 2.443 83.036568 0.985 83.060371 0.656 84.08075 0.918 91.053909 0.926 93.044731 0.7 94.052544 5.879 95.060371 3.169 98.083733 1.458 99.091499 4.069 106.065178 0.42 108.068192 1.55 110.060036 13.46 113.107262 2.857 123.091644 6.713 140.058044 1.974 149.714096 1.235 149.716537 2.572 151.086624 11.36 169.09726 100.0 169.105545 0.452 173.518906 1.306 173.521393 0.471 173.523743 1.733 173.526062 1.098 173.527542 1.497 230.056366 0.72 284.128296 1.26 299.114624 4.688 312.158783 4.516 489.229126 7.334 END IONS BEGIN IONS TITLE=CCMSLIB00010130255 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=MCE-DRUG NAME=Vardenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C)c2c(=O)[nH]c(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)nn12 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=3 SPECTRUMID=CCMSLIB00010130255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130255 SCANS=531 56.049416 2.924 58.06493 13.045 70.064903 5.959 72.080498 31.42 84.080742 2.312 91.053909 2.332 98.083672 3.67 99.091377 8.248 113.107216 6.076 151.086609 2.421 169.097366 100.0 173.518906 3.288 173.528397 3.769 284.128296 3.173 299.115051 5.521 312.15918 11.371 489.229126 18.464001 END IONS BEGIN IONS TITLE=CCMSLIB00010130256 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=MCE-DRUG NAME=Vardenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C)c2c(=O)[nH]c(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)nn12 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=3 SPECTRUMID=CCMSLIB00010130256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130256 SCANS=532 56.049416 2.924 58.06493 13.045 70.064903 5.959 72.080498 31.42 84.080742 2.312 91.053909 2.332 98.083672 3.67 99.091377 8.248 113.107216 6.076 151.086609 2.421 169.097366 100.0 173.518906 3.288 173.528397 3.769 284.128296 3.173 299.115051 5.521 312.15918 11.371 END IONS BEGIN IONS TITLE=CCMSLIB00010130257 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=MCE-DRUG NAME=Vardenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C)c2c(=O)[nH]c(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)nn12 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=3 SPECTRUMID=CCMSLIB00010130257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130257 SCANS=533 58.064945 11.415 70.064941 5.43 72.080505 31.381001 84.080742 2.312 91.053909 2.332 98.083595 3.048 99.091408 8.248 113.107239 5.38 151.086288 2.421 169.097351 100.0 173.528397 3.769 284.127991 3.173 299.115112 5.521 312.158844 9.709 END IONS BEGIN IONS TITLE=CCMSLIB00010130258 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130258 SCANS=534 44.554562 0.17 44.556961 0.132 44.979408 0.127 46.758266 0.233 48.98402 0.2 51.022964 0.396 52.018219 0.124 62.015121 0.065 63.022938 1.446 64.018257 0.1 65.038597 2.076 68.979378 0.126 72.98394 1.104 74.015114 0.099 75.022903 0.75 76.018204 0.098 76.030716 0.105 77.038574 0.127 79.054214 0.112 82.944984 0.294 88.018196 0.176 88.030724 0.129 89.035355 0.069 89.038567 13.72 89.04184 0.097 90.033821 0.694 91.054222 0.272 92.04953 0.201 92.979301 0.154 95.049149 0.225 96.044395 0.06 96.983955 0.283 97.979286 0.075 97.991806 0.061 98.99958 0.454 100.030777 0.203 101.038597 0.261 102.033836 0.49 103.041664 0.557 106.944969 0.114 107.04911 0.589 108.044418 0.072 108.984009 0.363 109.010635 0.28 114.033836 0.427 115.029068 0.114 115.041641 0.436 115.054108 0.06 116.0495 7.889 117.044731 0.719 117.057358 0.078 118.052673 0.113 119.049156 0.829 119.060471 0.09 120.044388 0.553 123.026283 0.233 123.994843 2.662 125.00267 0.953 127.041641 0.432 128.036911 0.082 128.0495 2.067 129.044739 0.843 130.039963 0.116 130.052612 0.978 132.002884 0.472 132.960617 1.503 133.010681 6.558 134.005905 0.317 134.060089 0.993 135.055313 0.413 141.044662 0.504 142.005478 0.271 142.052612 2.17 143.053741 0.112 143.060394 16.754999 143.066925 0.131 144.055893 0.074 146.005859 0.108 146.060028 0.077 149.70401 0.099 149.71106 0.142 149.714172 0.144 149.716415 0.275 149.719391 0.136 149.721436 0.115 149.727524 0.1 151.005737 0.098 151.021225 7.395 151.023987 0.095 152.013458 0.428 153.044739 0.066 154.052536 0.7 155.052856 0.104 155.057632 0.27 155.060349 14.634 155.067764 0.081 158.005859 0.264 159.013779 0.696 159.055344 0.132 159.971542 3.733 160.021576 8.306 160.024475 0.109 161.01683 6.71 161.024673 0.059 161.070969 2.241 168.05574 0.17 172.96669 0.057 173.521484 0.072 173.52446 0.203 173.526443 0.122 173.533752 0.128 176.016357 0.134 177.981812 0.057 181.039871 0.376 184.966949 0.151 185.016876 0.709 186.012054 0.145 186.024872 1.282 186.06633 0.347 186.982712 7.269 187.000961 0.332 187.010925 0.086 187.014862 0.057 187.01709 0.13 187.019684 0.294 187.022446 0.593 187.024796 0.193 187.032547 100.0 187.042297 0.686 187.045349 0.157 187.048035 0.106 187.050507 0.069 187.063339 0.173 187.067307 0.076 187.072235 0.303 188.035782 0.086 188.049713 0.062 198.066284 0.146 212.027924 1.842 212.961914 0.253 213.011826 0.25 214.043533 0.097 215.02771 0.712 401.00354 7.489 END IONS BEGIN IONS TITLE=CCMSLIB00010130259 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130259 SCANS=535 44.554562 0.352 44.556961 0.272 123.994576 0.428 143.060211 2.179 151.021072 1.77 152.01326 0.446 155.060364 2.407 159.97142 6.622 160.0215 3.803 161.016708 1.535 161.070953 1.573 173.525116 0.412 173.533752 0.264 181.039871 0.776 185.016785 0.397 186.025467 0.263 186.982742 13.437 187.000961 0.685 187.032654 100.0 187.063339 0.356 187.072235 0.625 198.066284 0.301 212.028137 1.528 213.011658 0.276 215.027939 1.122 401.00354 15.45 END IONS BEGIN IONS TITLE=CCMSLIB00010130260 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130260 SCANS=536 123.994576 0.471 143.060135 2.402 151.021072 1.951 152.01326 0.491 155.060226 2.653 159.97139 7.3 160.021439 4.192 161.016708 1.692 161.070953 1.734 173.525864 0.442 181.03978 0.855 185.016785 0.438 186.025467 0.289 186.982666 14.812 187.000732 0.542 187.032562 100.0 187.063263 0.392 187.072067 0.631 212.027664 0.884 END IONS BEGIN IONS TITLE=CCMSLIB00010130261 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130261 SCANS=537 44.554562 2.276 44.556961 1.76 173.533752 1.71 187.032776 44.360001 215.02713 2.282 401.003448 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130262 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130262 SCANS=538 143.060791 0.26 155.060776 0.796 159.971725 0.809 160.021881 0.647 173.524399 0.412 181.039978 0.642 186.982834 9.288 187.001129 0.685 187.032745 100.0 187.063446 0.278 187.072388 0.625 198.066284 0.301 212.028397 1.528 213.011658 0.276 215.028198 1.122 401.005341 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010130263 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130263 SCANS=539 123.994576 0.471 143.060135 2.402 151.021072 1.951 152.01326 0.491 155.060226 2.653 159.97139 7.3 160.021439 4.192 161.016708 1.692 161.070953 1.734 181.03978 0.855 185.016785 0.438 186.025467 0.289 186.982666 14.812 187.000732 0.542 187.032562 100.0 187.063263 0.392 187.072067 0.631 212.027664 0.884 END IONS BEGIN IONS TITLE=CCMSLIB00010130264 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130264 SCANS=540 44.554562 2.276 44.556961 1.76 187.032791 44.360001 215.02713 2.282 401.003448 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130265 PEPMASS=401.003 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=MCE-DRUG NAME=GSK-626616 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1 INCHI=InChI=1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9- INCHIAUX=RJPNRXFBYZVRIB-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130265 SCANS=541 143.060791 0.26 155.060776 0.796 159.971725 0.809 160.021881 0.647 173.523483 0.412 181.039978 0.642 186.982834 9.288 187.001129 0.685 187.032745 100.0 187.063446 0.278 187.072388 0.625 198.066284 0.301 212.028397 1.528 213.011658 0.276 215.028198 1.122 401.005341 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010130266 PEPMASS=565.259 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=MCE-DRUG NAME=CUDC-427 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1 INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 INCHIAUX=HSHPBORBOJIXSQ-HARLFGEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130266 SCANS=542 41.038658 0.631 44.97942 13.241 51.022915 0.854 54.033871 1.943 55.054302 0.826 56.049309 1.088 58.06509 67.906998 58.068466 1.898 58.995026 0.867 67.02906 0.579 67.054245 2.578 68.049248 0.95 70.028748 7.117 70.060776 0.781 70.064972 85.467003 70.069336 2.443 70.071449 1.738 72.998085 0.648 77.038536 1.072 79.054222 3.26 82.028763 3.84 83.990257 1.633 86.005936 0.44 89.038605 2.429 90.046471 0.664 91.054283 0.463 95.024002 6.279 95.049126 1.006 95.085442 7.721 97.03968 0.635 100.00898 4.436 103.054222 1.509 104.049484 6.471 106.065147 14.207 111.985184 7.124 112.11203 21.976999 114.000832 2.642 116.0495 4.749 117.05732 16.143 118.065155 0.61 121.010658 11.317 123.026299 31.767 128.04953 1.264 128.10672 1.045 129.057327 0.937 130.065155 3.364 131.060379 0.425 133.010681 2.777 135.026245 0.55 140.10701 1.333 144.068253 0.454 145.010651 0.444 145.133392 2.991 146.060181 1.368 147.026474 0.569 148.021545 10.042 149.029434 4.297 149.713699 0.783 149.715912 2.859 150.037216 14.508 155.060425 2.861 156.068283 1.8 157.076096 0.452 158.060104 3.4 162.037354 1.01 172.021698 2.941 173.512787 0.776 173.516739 1.291 173.521393 0.551 173.523529 2.089 173.526031 1.281 173.528015 1.839 173.531174 1.434 175.032684 1.751 181.097198 1.373 183.079315 1.944 185.071121 6.376 187.144211 2.192 189.048294 3.97 197.165009 26.981001 199.032913 0.43 209.164673 0.858 211.074356 6.975 213.102478 0.459 215.0513 0.44 217.043198 2.939 225.159805 8.352 227.027725 1.192 237.159424 0.732 244.054184 100.0 272.049133 0.931 341.106781 80.579002 480.206451 0.755 565.260559 0.91 END IONS BEGIN IONS TITLE=CCMSLIB00010130267 PEPMASS=565.259 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=MCE-DRUG NAME=CUDC-427 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1 INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 INCHIAUX=HSHPBORBOJIXSQ-HARLFGEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130267 SCANS=543 56.049171 1.088 58.064983 67.707001 58.068466 1.898 68.049248 0.95 70.060776 0.781 70.064888 85.467003 70.069336 2.443 70.071449 1.738 95.08519 5.752 112.111885 21.976999 123.02594 2.414 128.10672 1.045 140.106979 1.333 145.133392 2.991 148.021149 0.957 150.036926 2.626 173.512787 0.776 173.516739 1.291 173.528793 1.839 173.531174 1.434 181.097198 1.373 185.070923 1.551 187.144211 2.192 197.164963 26.981001 209.164673 0.858 211.074677 0.918 217.04306 1.836 225.159805 8.352 237.159424 0.732 244.05423 100.0 341.106842 80.579002 480.206451 0.755 565.260559 0.91 END IONS BEGIN IONS TITLE=CCMSLIB00010130268 PEPMASS=565.259 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=MCE-DRUG NAME=CUDC-427 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1 INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 INCHIAUX=HSHPBORBOJIXSQ-HARLFGEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130268 SCANS=544 56.049171 1.088 58.064888 67.707001 58.068466 1.898 58.070042 1.778 68.049248 0.95 70.064827 85.467003 70.069336 2.443 70.071449 1.738 95.08519 5.752 112.111778 21.976999 123.02594 2.414 128.10672 1.045 140.106918 1.333 145.133469 1.843 148.021149 0.957 150.036926 2.626 173.516739 1.291 185.070923 1.551 211.074677 0.918 217.04306 1.836 244.054199 100.0 341.106476 1.575 END IONS BEGIN IONS TITLE=CCMSLIB00010130269 PEPMASS=565.259 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=MCE-DRUG NAME=CUDC-427 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1 INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 INCHIAUX=HSHPBORBOJIXSQ-HARLFGEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130269 SCANS=545 58.065216 42.283001 70.060776 1.001 70.065155 26.408001 112.11219 10.431 140.107071 1.132 145.133682 3.831 173.512787 0.993 173.531174 1.836 181.097717 1.531 187.144562 2.808 197.165161 34.551998 209.164673 1.099 225.160156 6.46 237.159424 0.938 244.054367 36.611 341.106995 100.0 480.206451 0.967 END IONS BEGIN IONS TITLE=CCMSLIB00010130270 PEPMASS=565.259 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=MCE-DRUG NAME=CUDC-427 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1 INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 INCHIAUX=HSHPBORBOJIXSQ-HARLFGEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130270 SCANS=546 58.064808 8.202 70.064629 3.068 112.111816 1.092 145.133011 3.403 173.528793 2.282 181.096756 1.704 187.143814 2.362 197.164505 14.868 225.159592 10.366 244.054016 3.263 341.106689 100.0 565.260559 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010130271 PEPMASS=354.128 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=MCE-DRUG NAME=Sutezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=FNDDDNOJWPQCBZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130271 SCANS=547 43.017956 2.156 44.049534 4.779 44.979446 1.133 56.049503 98.028 56.052273 1.025 56.979385 1.157 58.995014 2.501 60.044384 1.702 61.01067 1.126 64.018181 2.087 72.044334 1.052 75.022903 0.645 82.028725 0.549 83.029282 0.424 83.990204 1.152 84.044395 1.563 86.059845 0.987 87.02626 2.516 89.038513 0.946 90.033791 0.726 91.054253 0.435 97.044754 0.485 98.040009 0.381 98.060066 4.483 103.054199 0.711 104.049438 0.41 107.990242 2.317 109.032272 0.613 109.044792 1.376 110.040039 0.63 111.04792 0.829 112.055595 0.508 115.054214 0.722 116.049416 1.011 116.070427 0.775 117.057274 0.865 118.065071 0.8 119.049133 0.838 122.005898 0.661 122.040031 0.602 123.048111 1.355 124.055687 2.455 125.051125 1.241 127.996468 0.836 128.049484 0.465 129.004379 0.469 129.044662 0.642 129.057327 1.489 130.065155 2.353 131.060349 0.558 133.075958 0.579 134.00592 1.57 134.060013 1.481 135.001175 5.275 135.047943 3.692 136.055786 4.661 137.051025 4.607 137.063644 11.442 138.058807 7.092 138.07132 1.023 139.066681 6.269 142.012177 1.444 142.052551 1.362 143.06044 1.87 143.072952 0.861 144.080734 0.465 145.076126 1.428 146.040176 1.322 147.047897 1.316 148.021576 0.654 148.041901 0.88 148.055786 28.656 149.016785 0.483 149.051041 2.357 149.06366 12.78 149.697037 0.388 149.707916 1.772 149.713043 0.814 149.715027 1.778 149.717667 2.163 149.721512 0.529 149.725021 0.508 149.729263 1.068 149.748627 0.389 150.058777 1.092 150.071411 3.413 151.066696 14.15 152.074554 5.108 153.082367 6.378 154.012115 5.396 154.065369 0.911 155.00737 14.992 156.015167 0.591 156.02774 0.427 156.068329 2.003 157.022964 1.708 157.07605 1.939 161.063553 0.403 162.012207 0.435 162.058868 1.328 162.07164 2.388 163.032791 1.027 163.066772 28.546 164.050568 0.416 165.048264 1.351 165.082474 12.037 168.015335 0.518 168.027969 0.887 168.068375 0.453 169.023117 3.557 169.035828 32.231998 169.076233 8.372 170.03093 0.396 170.08403 4.795 171.091827 6.514 173.521393 1.5 173.524307 2.27 173.526535 0.59 174.058868 1.996 175.032745 1.504 175.066727 2.445 176.07457 4.796 177.082443 42.000999 177.08696 0.365 179.062653 2.31 179.098175 4.183 180.093521 2.214 181.077377 2.543 182.043579 0.546 183.038879 24.224001 183.056747 5.968 184.046753 12.334 185.054733 1.777 187.032562 1.049 188.040298 0.561 189.082428 5.455 190.090118 0.534 191.063889 1.354 191.098099 11.058 194.108566 1.299 195.038864 4.942 195.093262 1.127 196.059189 0.388 197.054459 12.289 197.066925 0.776 197.072113 4.193 201.013 1.709 203.06395 15.024 211.070236 33.466 211.076126 0.471 212.077957 5.053 213.085526 1.668 220.089386 1.519 221.054169 1.361 222.10405 7.373 223.070236 48.453999 224.083344 2.565 225.085892 7.054 229.044556 2.398 231.095123 1.17 236.119751 1.007 238.099121 5.488 239.100906 1.406 240.097351 1.14 250.098602 2.784 251.101425 25.559 252.114441 12.554 257.075592 8.956 262.101227 1.787 264.080139 0.8 267.059052 0.828 280.108978 1.415 284.086731 28.938999 294.125366 2.322 295.091003 0.841 310.137909 3.258 312.117859 83.829002 354.128479 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130272 PEPMASS=354.128 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=MCE-DRUG NAME=Sutezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=FNDDDNOJWPQCBZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130272 SCANS=548 43.017956 2.156 44.049534 4.779 44.979462 1.133 56.049507 98.028 56.052273 1.025 58.995037 0.843 60.044384 1.702 61.01067 1.126 72.044319 1.052 84.044418 1.563 86.059845 0.987 87.026245 2.516 98.060066 4.483 116.070427 0.775 117.057312 0.865 123.048515 0.804 124.055717 1.92 125.051323 1.241 135.048172 2.63 136.055893 4.661 137.051102 4.027 137.063705 11.442 138.059052 1.406 138.071289 0.898 139.066788 4.091 142.012192 1.444 143.060516 1.87 145.076233 1.428 146.04039 0.957 148.041901 0.88 148.055893 28.656 149.051025 2.357 149.063736 12.78 150.071442 2.8 151.066757 14.15 152.074585 5.108 153.082428 6.378 154.012253 1.686 154.065323 0.911 155.00737 1.649 156.068344 2.003 157.022964 1.708 157.076126 1.939 162.059021 0.887 162.071732 2.388 163.03299 1.027 163.066818 28.546 165.048264 1.351 165.082565 12.037 169.035934 32.231998 169.076385 8.372 170.084091 4.795 171.091858 6.514 173.52124 1.5 173.523804 2.27 174.058868 1.996 175.032928 1.504 176.074646 2.012 177.082581 42.000999 179.062866 2.31 179.098267 4.183 180.093658 2.214 181.077408 2.543 183.038986 24.224001 183.056839 5.968 184.046951 12.334 185.05484 1.777 189.08255 5.455 191.064102 1.354 191.098129 11.058 194.108566 1.299 195.038925 4.942 195.093262 1.127 197.05452 12.289 197.072113 4.193 201.013031 1.709 203.064026 15.024 211.070389 22.363001 212.077988 3.866 213.085526 1.668 220.089172 1.519 221.054169 1.361 222.104141 7.373 223.070343 30.909 225.085907 7.054 229.044769 2.398 231.095139 1.17 236.119751 1.007 238.099258 5.488 239.100586 1.406 240.097351 1.14 250.098557 2.784 251.101425 25.559 252.114471 12.554 257.075623 8.956 262.101227 1.787 264.080139 0.8 267.059052 0.828 280.108978 1.415 284.086731 28.938999 294.125366 2.322 295.091003 0.841 310.137909 3.258 312.117981 83.829002 354.128479 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130273 PEPMASS=354.128 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=MCE-DRUG NAME=Sutezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=FNDDDNOJWPQCBZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130273 SCANS=549 43.017956 2.199 44.04953 4.875 44.979462 1.156 56.0495 100.0 56.052273 1.046 58.995037 0.86 60.044365 1.736 61.01067 1.148 72.044319 1.073 84.044365 1.595 87.026253 2.093 117.057312 0.883 123.048515 0.82 124.055717 1.959 125.051323 1.266 135.048172 2.683 136.055893 4.755 137.051102 4.108 137.063705 11.672 138.059052 1.434 138.071289 0.916 139.066788 4.173 142.012192 1.473 143.060516 1.908 145.076233 1.457 146.04039 0.977 148.041901 0.897 148.055878 29.232 149.051025 2.405 149.063751 13.037 150.071442 2.857 151.066757 14.435 152.074539 5.21 153.082428 6.506 154.012253 1.72 154.065323 0.93 155.00737 1.682 156.068344 2.043 157.022964 1.743 157.076126 1.978 162.059021 0.905 162.071732 2.436 163.03299 1.047 163.066818 29.121 165.048264 1.378 165.082581 12.279 169.035934 32.880001 169.076431 8.541 170.084091 4.891 171.091949 6.645 173.524185 2.316 174.058868 2.036 175.032928 1.534 176.074646 2.052 177.082611 42.846001 179.062515 2.357 179.098267 4.267 180.093658 2.258 181.077408 2.594 183.039078 24.711 183.056839 6.088 184.046967 12.582 185.054901 1.284 189.082703 3.244 191.064148 1.016 191.09819 11.281 194.108566 1.325 195.039001 5.041 195.093262 1.15 197.054596 12.536 197.07193 4.278 201.013031 1.743 203.064133 15.326 211.070557 7.322 212.078171 3.118 220.088882 1.55 221.054169 1.389 222.104416 4.868 223.070557 7.048 225.086227 3.656 229.045822 0.917 238.099335 5.598 252.114838 3.463 284.086395 1.639 END IONS BEGIN IONS TITLE=CCMSLIB00010130274 PEPMASS=354.128 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=MCE-DRUG NAME=Sutezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=FNDDDNOJWPQCBZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130274 SCANS=550 44.049545 3.109 56.049507 43.847 60.044407 1.469 84.044487 1.302 86.059845 1.178 87.026237 3.001 98.060059 5.348 116.070427 0.924 148.056564 1.008 149.063583 1.338 151.066788 2.391 152.074844 0.91 163.066803 2.61 165.082474 2.242 169.035873 2.852 169.075943 1.037 171.091446 1.841 173.522949 1.225 177.082382 8.472 179.063873 0.947 183.038788 10.211 183.056854 1.017 184.046814 2.356 185.054794 2.12 189.082413 6.507 191.064056 1.616 191.098053 9.186 195.038712 2.009 197.054337 6.364 197.072403 3.045 203.063843 16.058001 211.070267 26.677 212.077835 4.612 213.085464 1.99 220.089676 1.017 222.103989 8.795 223.070221 36.872002 225.085724 8.415 229.044373 2.861 231.095139 1.395 236.119751 1.202 238.09903 1.945 239.100586 1.677 240.097351 1.36 250.098495 3.321 251.101288 30.489 252.114319 14.976 257.075562 10.683 262.101227 2.132 264.080139 0.954 267.059052 0.988 280.108978 1.688 284.086609 34.521999 294.125031 2.769 295.091003 1.004 310.137329 2.947 312.117828 100.0 354.128082 47.466 END IONS BEGIN IONS TITLE=CCMSLIB00010130275 PEPMASS=354.128 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=MCE-DRUG NAME=Sutezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=FNDDDNOJWPQCBZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130275 SCANS=551 56.049583 6.86 98.060081 1.87 173.52124 1.5 177.082596 1.304 183.038742 1.481 189.082718 1.275 191.098007 1.029 203.064255 3.562 211.070541 8.451 213.085648 0.967 222.103943 0.937 223.070633 7.202 225.086014 1.959 250.09874 1.007 251.1017 11.776 252.114746 2.519 257.075836 2.389 284.087097 11.442 294.126007 1.166 310.138336 3.258 312.118256 48.217999 354.128632 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130276 PEPMASS=412.271 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=MCE-DRUG NAME=Balicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130276 SCANS=552 41.038521 0.34 42.033821 0.179 43.054321 0.26 44.049488 6.319 45.806671 0.553 45.80917 0.353 50.015133 0.341 51.022964 8.538 53.038601 0.83 55.054142 1.607 56.049461 0.725 57.787556 0.203 58.065048 0.689 63.022949 0.428 65.038582 2.755 66.046417 0.125 67.054115 0.203 70.065086 2.007 71.060219 0.183 72.080566 0.448 76.030739 0.263 77.038551 2.618 78.046394 0.233 79.054161 0.77 81.069794 8.405 83.023796 0.41 83.085426 2.251 84.080894 0.229 86.096359 24.125 86.101883 0.34 89.038567 1.983 90.046402 1.466 91.054214 6.313 92.049423 0.157 93.057327 0.124 93.069824 0.696 94.065094 0.121 95.049126 11.113 95.085449 1.038 96.044357 0.126 96.080681 0.274 97.075943 0.292 98.089378 0.193 98.096397 5.97 99.091873 0.377 100.111984 1.056 103.041634 0.165 103.054192 0.555 104.049454 0.565 105.03347 10.396 105.044724 1.75 105.057304 0.333 106.065163 0.323 109.064735 1.392 110.059998 0.178 110.096375 1.141 112.111984 0.352 113.10733 2.314 116.0495 0.282 117.057297 4.604 118.041298 1.226 118.065086 2.254 119.049149 0.519 119.072945 3.656 120.080765 6.08 124.07579 1.03 126.115128 0.419 130.028732 0.288 130.065201 0.162 131.073013 0.734 132.04451 0.45 132.080765 0.739 136.075775 0.212 138.091415 2.692 139.123062 0.173 145.07608 1.089 146.060089 16.604 146.071121 0.126 146.083893 0.351 146.096375 0.532 147.091476 0.59 147.104233 1.168 148.075592 0.201 149.714188 0.556 149.716217 0.624 151.06279 0.513 159.091751 0.24 160.099579 0.55 161.107437 0.392 162.115143 0.142 163.062897 0.124 163.086838 1.614 163.123047 0.933 165.102463 3.48 173.107605 0.603 173.517273 0.284 173.523468 0.412 173.526306 0.389 173.53157 0.264 174.115417 1.928 175.087006 0.179 175.123306 0.404 180.113724 0.579 187.086731 0.757 189.102402 12.687 201.138794 0.499 202.097916 0.178 202.146133 0.262 203.105484 0.172 203.154694 1.065 204.162445 0.337 205.148087 0.183 205.170197 17.775 206.105286 0.259 206.129272 0.197 215.1548 0.231 227.118423 0.459 229.134155 0.762 230.164932 0.117 231.095413 0.377 231.131836 0.243 231.135941 0.624 231.138535 0.554 231.149551 100.0 231.160278 0.311 231.163177 0.73 231.203659 0.349 232.152679 0.226 243.149811 4.147 246.1604 0.263 248.176346 4.77 249.160294 1.68 255.149796 0.918 257.165588 0.284 258.160767 0.831 287.187744 1.129 326.223846 0.231 327.182434 0.677 328.238861 8.512 339.182098 0.432 410.255615 0.447 412.271149 25.861 END IONS BEGIN IONS TITLE=CCMSLIB00010130277 PEPMASS=412.271 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=MCE-DRUG NAME=Balicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130277 SCANS=553 41.038521 0.672 42.033821 0.354 43.054321 0.515 44.049461 12.506 45.806671 1.095 45.80917 0.698 55.054142 3.181 56.049381 1.434 58.064995 1.364 67.054115 0.402 70.065018 3.566 71.060219 0.363 72.080513 0.886 79.054039 1.124 81.069771 16.632999 83.023796 0.812 83.085426 4.454 84.080986 0.453 86.096336 47.745998 86.101883 0.673 91.054131 1.253 93.069817 1.378 95.085449 2.055 96.080582 0.448 97.075752 0.489 98.089378 0.382 98.096382 11.815 99.091972 0.746 100.111946 2.09 105.033447 8.422 109.064735 2.756 110.096375 2.259 112.111992 0.697 113.107338 4.58 117.057251 0.633 118.041107 0.685 118.064926 2.072 119.072983 0.787 120.08075 12.033 124.075829 2.039 126.115105 0.829 130.028732 0.57 132.044571 0.891 132.080688 0.901 138.091415 5.328 139.123062 0.342 146.06012 32.860001 146.095932 0.526 147.091461 1.167 147.104034 0.554 148.075348 0.349 160.099564 1.088 161.107483 0.354 163.086868 3.195 163.123047 1.847 165.102463 6.888 173.107712 0.383 173.517273 0.563 173.526306 0.77 173.53157 0.522 174.115479 2.916 175.087006 0.353 175.123306 0.799 180.113724 1.146 187.086716 1.498 189.102554 15.711 201.138794 0.988 202.097916 0.352 202.146133 0.519 203.105484 0.34 203.154907 2.108 204.162491 0.666 205.148087 0.361 205.170364 14.877 206.129318 0.391 215.154678 0.457 227.118561 0.909 229.134155 1.508 231.095413 0.745 231.149826 100.0 231.203659 0.691 243.149872 8.206 246.1604 0.521 248.176346 9.44 249.160294 3.324 255.149796 1.816 257.165588 0.562 258.160767 1.644 287.187744 2.235 326.224152 0.456 327.182434 1.34 328.238892 16.846001 339.182098 0.855 410.255615 0.884 412.271149 51.181999 END IONS BEGIN IONS TITLE=CCMSLIB00010130278 PEPMASS=412.271 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=MCE-DRUG NAME=Balicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130278 SCANS=554 41.038521 1.405 42.033821 0.741 43.054321 1.077 44.049419 26.145 55.054115 6.651 56.049381 2.999 58.064995 2.851 67.054115 0.84 70.064957 7.455 71.060219 0.758 72.080513 1.852 79.054039 2.349 81.069717 34.773998 83.023796 1.697 83.08532 9.312 84.080986 0.947 86.096245 99.819 86.102821 1.289 91.054131 2.62 93.06974 2.882 95.085365 4.296 96.080582 0.936 97.075752 1.022 98.089378 0.798 98.096306 24.701 99.092232 0.853 100.111946 4.368 105.033409 17.607 109.064629 5.761 110.096321 4.723 112.111992 1.456 113.107231 8.634 117.057251 1.324 118.041107 1.432 118.064926 4.331 119.072983 1.645 120.080688 25.156 124.075722 4.262 126.115105 1.732 130.028732 1.191 132.044571 1.862 132.080688 1.883 138.091324 9.131 139.123062 0.715 146.060059 68.696999 146.095932 1.1 147.091278 2.44 147.104034 1.159 148.075348 0.729 160.099564 2.275 161.107483 0.739 163.086777 6.679 163.122955 3.861 165.102341 5.34 173.107712 0.801 173.526306 1.61 174.115463 6.095 175.087006 0.739 175.123306 1.67 187.086716 3.132 189.102539 32.845001 201.138794 2.067 202.097916 0.736 202.146133 1.084 203.105484 0.711 203.154907 4.408 204.162491 1.393 205.148087 0.755 205.170395 17.702999 206.129318 0.817 215.154678 0.956 227.118561 1.899 229.134293 2.882 231.149918 100.0 243.149857 17.156 246.1604 1.089 248.176544 8.918 249.16037 3.128 255.149796 3.796 257.165588 1.175 258.160095 0.83 287.187836 1.597 326.224152 0.954 327.182739 2.763 328.23938 11.863 339.182068 1.289 412.274689 0.872 END IONS BEGIN IONS TITLE=CCMSLIB00010130279 PEPMASS=412.271 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=MCE-DRUG NAME=Balicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130279 SCANS=555 45.806545 2.14 45.80917 1.363 173.517273 1.099 205.17041 1.064 231.149765 31.177 412.271149 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130280 PEPMASS=412.271 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=MCE-DRUG NAME=Balicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130280 SCANS=556 44.049622 3.236 45.806957 0.478 55.054283 0.57 70.0653 0.761 81.069923 5.731 83.085579 3.149 86.096466 34.696999 86.101028 0.673 93.070015 0.505 95.085579 1.25 98.096512 7.209 99.091827 0.746 105.033569 2.393 109.064949 1.428 110.096451 1.551 113.107437 4.58 120.080917 4.362 124.075989 1.402 138.091492 5.328 146.060272 12.81 147.091766 0.695 163.087265 0.685 163.123199 1.067 165.102509 6.888 173.53157 0.522 174.115601 0.474 180.113724 1.146 189.10257 10.604 203.154922 1.837 205.170334 14.877 229.134018 1.508 231.095413 0.745 231.14978 100.0 231.203659 0.691 243.149918 2.176 248.176254 9.44 249.160248 3.324 258.160919 1.644 287.187714 2.235 327.182129 1.34 328.238708 16.846001 339.182129 0.855 410.255615 0.884 412.271057 13.72 END IONS BEGIN IONS TITLE=CCMSLIB00010130281 PEPMASS=899.473 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=MCE-DRUG NAME=Angiotensin (1-7) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 INCHIAUX=PVHLMTREZMEJCG-GDTLVBQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130281 SCANS=557 43.017914 11.083 46.028812 4.628 55.017868 6.391 56.049538 36.179001 68.049469 11.723 70.02877 9.361 70.065079 40.898998 72.080841 9.376 81.044716 6.805 82.052528 9.103 83.060387 43.672001 85.063484 4.463 88.039253 38.689999 93.044754 27.993 95.060616 26.094 110.071266 100.0 112.086823 9.393 113.070953 14.351 115.086891 9.268 133.061005 4.061 136.075623 17.638 138.06633 4.145 140.08194 8.56 149.716049 19.618 150.055054 10.503 156.076874 28.708 173.518463 13.88 173.520844 17.961 173.524994 32.110001 173.527435 30.966999 192.077087 4.052 195.087906 6.399 220.072098 6.427 235.118942 10.195 255.109375 58.103001 272.136078 12.521 END IONS BEGIN IONS TITLE=CCMSLIB00010130282 PEPMASS=899.473 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=MCE-DRUG NAME=Angiotensin (1-7) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 INCHIAUX=PVHLMTREZMEJCG-GDTLVBQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130282 SCANS=558 70.065002 40.313999 72.080841 12.969 88.039116 20.298 95.061157 13.339 110.071182 100.0 112.086662 12.992 113.070915 15.376 115.086891 12.82 136.075623 24.396999 156.076874 39.709999 173.518463 19.198999 173.520721 24.844999 173.527435 42.834 235.118942 14.101 255.109497 80.370003 272.136078 17.319 END IONS BEGIN IONS TITLE=CCMSLIB00010130283 PEPMASS=899.473 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=MCE-DRUG NAME=Angiotensin (1-7) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 INCHIAUX=PVHLMTREZMEJCG-GDTLVBQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130283 SCANS=559 70.065002 54.465 72.080841 17.521 88.039116 27.423 95.061157 18.021 110.071243 100.0 112.086662 17.552999 113.070915 20.773001 115.086891 17.32 136.075577 32.959999 156.076447 17.664 173.520721 33.566002 255.109848 51.155998 END IONS BEGIN IONS TITLE=CCMSLIB00010130284 PEPMASS=899.473 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=MCE-DRUG NAME=Angiotensin (1-7) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 INCHIAUX=PVHLMTREZMEJCG-GDTLVBQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130284 SCANS=560 110.071136 100.0 136.075729 12.624 156.077011 39.709999 173.518463 19.198999 235.118942 14.101 255.109329 80.370003 272.136078 17.319 END IONS BEGIN IONS TITLE=CCMSLIB00010130285 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=MCE-DRUG NAME=praziquantel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 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=3 SPECTRUMID=CCMSLIB00010130285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130285 SCANS=561 42.033897 0.231 43.017952 0.265 44.013157 0.441 44.049545 2.174 50.015141 0.205 51.022987 6.603 53.038651 0.894 54.033859 2.583 55.017887 0.431 55.054054 14.633 63.022949 0.686 64.030769 0.25 65.038597 3.542 70.02877 0.338 72.04435 12.263 74.015106 0.311 75.022934 10.898 76.018257 0.241 76.030724 0.43 76.927719 0.717 77.038589 12.82 78.033821 1.19 78.046432 0.351 79.021088 0.567 79.054222 1.046 83.085312 15.304 89.038582 6.52 90.046432 3.694 91.054245 27.934 92.049522 0.442 93.069725 0.737 95.049156 12.826 101.03862 1.398 102.033798 0.643 102.046387 1.636 103.054214 9.164 105.044754 1.899 105.069885 5.112 115.041756 0.346 115.054253 2.535 116.049515 8.951 116.062088 1.005 117.057335 13.359 117.059845 0.24 117.069901 5.986 118.065147 8.817 119.049156 1.676 119.085609 0.48 120.044441 0.587 122.553307 0.275 127.041649 0.259 128.04953 28.548 128.051834 0.319 128.062119 3.379 129.044785 1.476 129.057281 1.723 129.069901 11.574 129.072876 0.228 130.040009 0.416 130.065186 12.446 131.049179 24.511 131.051544 0.284 131.072998 3.162 132.052597 0.278 132.080811 26.659 133.064911 0.696 134.060089 1.007 138.062698 0.539 139.070175 0.941 142.052612 1.364 143.060532 1.008 143.073074 0.346 144.044495 0.611 144.068161 5.487 144.080841 3.24 145.064972 0.533 145.069382 0.514 145.076065 100.0 145.078812 0.23 145.082825 0.792 145.088593 6.031 146.060074 5.601 146.079422 0.697 146.096481 11.859 149.699753 0.216 149.705719 0.43 149.713974 0.745 149.716705 1.27 149.724808 0.587 149.731186 0.297 152.57605 0.574 155.060333 1.417 157.076035 3.996 158.096542 1.835 162.091461 2.05 163.054276 0.434 167.581268 5.916 171.055496 25.434999 172.059036 0.305 173.52002 0.544 173.523911 0.569 173.527161 0.56 174.082687 0.229 174.091568 40.445999 175.12323 2.535 176.062515 0.325 185.107483 0.571 186.091629 0.214 189.070084 1.385 190.065399 0.288 200.062378 0.349 201.070084 0.275 202.078018 1.405 203.118179 66.678001 203.129227 0.471 204.080948 0.328 217.088928 0.562 219.104584 0.207 230.096741 0.36 231.104889 0.231 232.112442 3.658 248.107269 0.563 249.11525 5.132 275.118317 1.275 276.102295 0.231 293.129303 6.758 304.147766 0.482 305.129883 1.532 313.191498 4.107 END IONS BEGIN IONS TITLE=CCMSLIB00010130286 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=MCE-DRUG NAME=praziquantel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 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=3 SPECTRUMID=CCMSLIB00010130286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130286 SCANS=562 55.054054 41.057999 72.044044 2.348 76.927719 2.013 79.021088 1.591 83.085312 42.941002 91.054001 10.401 93.069725 2.067 103.054031 4.586 105.069725 6.066 115.054039 1.846 117.057259 8.708 117.069786 3.977 118.065086 1.844 119.048958 1.492 128.049423 3.551 129.057083 4.833 129.069717 5.174 130.064987 6.854 131.049118 16.591 132.080673 23.577999 133.064911 1.952 138.062698 1.511 139.070175 2.64 144.067993 15.394 144.080536 1.826 145.076004 100.0 145.087418 1.438 146.059906 4.824 146.096405 8.836 152.57605 1.609 155.060287 3.975 157.076035 11.213 158.096527 1.543 162.091461 5.753 167.581268 16.599001 171.055435 17.379 173.52002 1.526 173.527908 1.571 174.091644 18.66 175.123199 4.6 203.118179 93.722 232.112656 3.105 249.115448 5.289 275.118347 3.577 293.129333 18.962 304.147766 1.353 305.129883 4.297 313.191498 11.522 END IONS BEGIN IONS TITLE=CCMSLIB00010130287 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=MCE-DRUG NAME=praziquantel (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 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=3 SPECTRUMID=CCMSLIB00010130287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130287 SCANS=563 55.05405 41.057999 72.044044 2.348 76.927719 2.013 83.085274 36.276001 91.054001 10.401 93.069725 2.067 103.054031 4.586 105.069687 6.066 115.054039 1.846 117.057228 8.708 117.069702 3.977 118.065086 1.844 119.048958 1.492 128.049423 3.551 129.057083 4.833 129.069717 5.174 130.065018 6.854 131.049088 14.451 132.080643 23.577999 133.064911 1.952 144.068115 15.394 144.080536 1.826 145.075958 100.0 145.087418 1.438 146.059921 4.824 146.096359 8.836 155.060287 3.975 157.07605 11.213 158.096466 1.543 171.05542 15.752 174.091644 18.66 203.118134 3.052 232.112656 3.105 249.114807 2.15 END IONS BEGIN IONS TITLE=CCMSLIB00010130288 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=MCE-DRUG NAME=praziquantel (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 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=3 SPECTRUMID=CCMSLIB00010130288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130288 SCANS=564 55.054073 7.736 79.021049 1.87 83.085266 50.452 105.069809 2.778 117.057449 1.522 117.069717 4.018 130.06488 1.782 131.049072 19.493 132.080673 12.516 138.062698 1.776 139.070175 3.102 144.067535 4.869 145.075958 86.018997 146.059875 5.453 146.09639 6.1 157.075912 9.279 158.096603 1.481 162.091354 6.759 167.581207 4.275 171.055435 20.419001 173.527908 1.846 174.091583 9.013 175.12326 5.404 203.11821 100.0 249.115631 6.214 275.118835 4.203 293.12973 14.603 304.147766 1.59 305.130096 5.049 END IONS BEGIN IONS TITLE=CCMSLIB00010130289 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=MCE-DRUG NAME=praziquantel (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 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=3 SPECTRUMID=CCMSLIB00010130289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130289 SCANS=565 79.021133 1.421 83.085526 17.655001 105.06974 1.603 117.069969 3.163 131.049286 8.33 132.080887 3.167 145.076172 47.087002 146.096619 2.692 152.57605 1.717 157.076324 2.976 162.091599 4.505 167.581284 17.711 171.055435 5.303 173.52002 1.628 174.091888 1.298 175.123032 1.719 203.118149 100.0 249.115738 1.448 275.117828 3.415 293.129089 20.232 305.129547 2.897 313.191498 12.294 END IONS BEGIN IONS TITLE=CCMSLIB00010130290 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130290 SCANS=566 40.018265 0.42 41.038666 3.229 42.033905 2.017 44.049557 2.274 44.979408 1.113 50.015171 1.29 51.02298 35.654999 52.030804 0.187 53.038631 3.106 54.033871 1.098 55.017864 0.435 55.054264 9.553 58.995045 0.262 62.023617 0.408 63.022942 0.58 65.038589 10.78 66.033806 0.137 66.046402 6.908 67.041649 0.831 67.054214 0.494 68.013092 1.502 69.033447 0.159 69.069855 15.154 70.994972 4.507 74.015083 0.242 75.022949 0.406 76.030731 1.11 77.038567 31.742001 77.040703 0.555 78.033836 0.383 78.04641 0.693 79.041641 0.78 79.054214 4.483 80.049461 1.958 81.033531 0.197 81.057289 0.202 81.069878 0.24 82.065132 7.15 83.085556 0.271 85.010651 0.248 88.03933 1.493 89.038567 0.53 91.041664 0.145 91.054222 7.683 92.049477 3.367 92.062195 0.128 93.057312 33.494999 93.059982 0.515 93.069862 4.775 94.06514 7.228 95.049149 28.973 95.05217 0.346 95.085442 0.503 96.044373 0.25 97.010658 1.915 97.101173 0.535 98.989853 0.124 102.033859 0.262 102.046417 2.539 103.041641 0.867 103.054222 72.929001 103.057503 0.712 103.059448 0.226 104.049477 0.92 104.062073 0.162 105.044746 4.852 105.05732 0.905 105.069672 0.539 106.065109 8.826 107.036552 0.345 109.010681 0.306 109.0522 0.309 110.060036 0.496 111.026299 3.688 114.967079 2.202 116.049454 0.222 117.057358 0.665 118.052612 0.215 118.065132 5.701 119.049004 0.401 119.060387 8.988 119.062988 0.133 119.072983 6.31 120.044395 1.138 120.068192 2.366 120.075661 0.553 120.078331 0.13 120.080772 100.0 120.083076 1.441 120.085693 0.792 120.087936 0.232 121.010643 2.512 121.052231 0.426 121.064796 0.938 122.018471 3.172 124.075676 2.224 125.107384 0.237 128.049545 0.329 128.982697 1.603 129.044739 0.899 130.040085 0.196 130.052597 1.171 131.036606 0.211 131.060379 0.458 132.044403 0.286 132.068176 2.111 133.052261 0.703 134.060135 0.186 134.096268 0.777 135.026337 0.225 135.09166 0.16 136.075699 13.346 137.005661 0.176 138.013382 0.196 139.974899 0.554 140.982788 1.231 142.962036 1.428 142.998413 1.35 143.08165 0.191 146.060043 1.775 147.026367 0.251 147.044235 0.149 147.055298 5.687 147.067841 0.245 148.034134 0.157 148.06308 26.719999 148.065598 0.376 148.069962 0.195 149.047195 0.638 149.702759 0.217 149.709976 0.285 149.713715 0.499 149.716415 0.715 149.719482 0.132 149.720642 0.134 149.724579 0.268 149.731171 0.169 150.013382 0.476 150.055008 0.252 152.982758 0.394 154.998398 3.198 155.052567 0.34 160.063248 0.359 161.071045 0.257 162.054947 1.155 162.078873 0.556 163.086639 5.918 164.070663 3.162 165.990738 0.2 166.998489 0.568 168.977768 3.024 169.014069 0.264 169.097351 6.203 169.98558 0.223 170.021942 0.129 170.993378 15.853 171.026382 0.933 172.034225 0.315 173.042114 0.414 173.520035 0.416 173.521317 0.133 173.523651 0.506 173.526016 0.392 173.5298 0.414 173.5354 0.192 176.058258 0.417 178.998611 0.125 179.118134 1.807 181.014145 2.509 181.097336 2.925 182.993469 3.563 188.065567 0.419 189.065979 4.948 189.990723 0.228 190.050079 0.142 191.08165 15.77 201.138763 0.174 206.022156 0.137 210.988327 0.212 211.061279 0.154 217.061081 3.383 221.045563 1.76 239.056091 4.205 262.155396 7.184 267.051178 10.931 281.128876 0.871 308.13974 6.482 309.123749 2.401 336.134674 3.932 478.212982 0.366 END IONS BEGIN IONS TITLE=CCMSLIB00010130291 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130291 SCANS=567 55.054085 3.586 62.023502 1.572 69.069695 10.414 79.054367 1.359 82.065018 2.298 91.054054 8.039 93.057487 1.291 93.069603 3.275 94.065079 1.887 95.085335 3.607 103.05407 7.162 105.069672 3.869 106.064926 3.854 118.064865 3.599 119.048759 1.796 120.080666 100.0 120.087936 1.664 124.075607 11.297 128.049545 2.36 128.982697 1.73 132.068115 13.593 134.060135 1.334 134.096268 5.579 136.075577 21.93 146.060013 12.737 148.063126 8.616 160.063309 2.117 161.07106 1.844 162.054947 8.288 163.086594 18.003 164.070602 4.363 168.977844 4.488 169.09726 1.955 170.993362 4.86 173.519318 2.986 173.5298 2.975 173.5354 1.378 179.118134 12.968 181.014252 3.63 182.9935 5.885 189.06601 8.447 191.081711 40.202999 217.061249 8.546 221.04538 2.403 262.155731 26.93 267.051605 31.539 308.140839 7.389 309.124207 2.86 336.135132 25.438999 478.212982 2.63 END IONS BEGIN IONS TITLE=CCMSLIB00010130292 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130292 SCANS=568 55.054085 3.586 62.023502 1.572 69.069695 10.414 79.054367 1.359 82.065018 2.298 91.054054 8.039 93.057487 1.291 93.069603 3.275 94.065079 1.887 95.085335 3.607 103.05407 7.162 105.069672 3.869 106.064926 3.854 118.064865 3.599 119.048759 1.796 120.080635 100.0 120.087936 1.664 124.075607 11.297 128.049545 2.36 128.982697 1.73 132.068115 13.593 134.060135 1.334 134.096268 5.579 136.075577 21.93 146.060013 12.737 148.063126 8.616 160.063309 2.117 161.07106 1.844 162.054947 8.288 163.086594 18.003 164.070602 4.363 168.977844 4.488 170.993362 4.86 173.519226 2.986 173.5354 1.378 181.014252 3.63 182.9935 5.885 189.06601 8.447 191.081696 14.08 217.061249 8.546 221.04538 2.403 END IONS BEGIN IONS TITLE=CCMSLIB00010130293 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130293 SCANS=569 120.080734 71.403 173.529434 7.4 179.118179 32.256001 191.081696 100.0 217.061371 7.795 262.155762 66.985001 267.051575 78.448997 308.1409 5.833 336.13504 63.276001 478.212982 6.543 END IONS BEGIN IONS TITLE=CCMSLIB00010130294 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130294 SCANS=570 120.080696 100.0 169.09726 5.158 173.51944 5.28 173.530167 7.543 179.118073 23.500999 191.081757 81.446999 217.061096 7.7 262.15564 36.275002 267.051666 78.087997 308.140808 19.495001 309.124207 7.547 336.135254 57.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010130295 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130295 SCANS=571 106.064819 8.108 120.080589 100.0 124.075386 11.499 132.068192 17.079 136.075623 29.92 146.060028 14.17 148.062973 8.915 162.054657 10.932 163.086609 23.780001 189.066025 9.299 191.08168 17.816999 217.061157 7.512 END IONS BEGIN IONS TITLE=CCMSLIB00010130296 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130296 SCANS=572 120.080605 45.189999 173.529251 28.864 191.081589 93.605003 262.155762 87.995003 267.051331 42.289001 336.134827 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130297 PEPMASS=478.208 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=MCE-DRUG NAME=AVN-944 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1 INCHIAUX=GYCPCOJTCINIFZ-OXJNMPFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130297 SCANS=573 120.080711 76.181999 173.51944 8.208 179.117752 12.61 191.081787 100.0 217.061462 8.335 262.155884 43.946999 267.052277 37.275002 308.141693 12.722 336.135315 44.619999 END IONS BEGIN IONS TITLE=CCMSLIB00010130299 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130299 SCANS=575 42.033901 0.481 44.890568 0.933 50.015217 0.959 51.023056 1.125 63.022976 3.938 65.038651 0.933 74.015144 3.671 75.022995 1.92 76.0308 2.901 77.038605 1.097 78.046448 1.351 78.917816 24.146 85.007263 0.448 86.015129 1.221 87.022964 5.357 88.030846 0.669 89.038605 3.572 95.049194 2.165 98.015167 6.398 99.022987 2.713 100.030762 1.869 102.046455 2.884 105.928696 100.0 105.932678 1.145 105.935799 1.011 109.007309 1.397 110.01516 1.891 111.022972 3.202 113.038628 3.014 115.054291 4.517 116.049492 0.688 122.015175 2.657 123.022972 1.795 124.030823 1.305 125.038635 0.891 126.046463 5.583 127.054192 0.391 128.062119 2.979 132.93959 57.296001 134.015198 0.628 135.023041 1.292 136.030899 0.535 137.038666 2.807 138.0466 0.744 139.054321 5.307 140.049606 2.621 141.069962 1.473 145.06488 0.856 148.030807 0.657 149.038696 1.813 149.707947 0.67 149.715515 1.771 149.717712 1.344 149.724991 0.752 150.046478 13.291 151.041748 0.455 151.054306 3.197 152.062134 31.768999 153.069931 2.283 154.064804 0.851 155.060379 0.473 155.08522 1.242 161.038681 6.636 162.046539 6.172 163.054367 25.971001 164.049622 2.476 164.06221 8.717 165.044922 0.392 165.057663 0.447 165.070053 43.280998 165.073196 0.582 166.065308 2.492 166.077942 14.127 167.049286 0.753 167.073303 1.338 167.085754 51.384998 167.102264 0.838 168.05722 0.779 168.080978 0.488 169.064972 6.892 170.060226 0.407 171.02655 1.032 172.021805 0.524 173.038818 0.563 173.518402 1.104 173.522949 1.331 173.525604 1.392 174.046661 9.6 175.041855 2.23 175.054504 2.85 176.062286 26.514999 177.057541 7.635 177.070145 3.251 178.065338 3.739 178.077942 13.393 179.060364 1.162 179.073196 1.756 179.085754 8.982 180.080978 10.463 180.094116 2.355 181.088547 4.577 181.102036 3.863 184.035065 0.721 185.029617 0.997 185.038788 1.854 186.033997 0.503 186.0466 1.169 187.041763 0.499 187.054428 4.086 188.049652 5.583 188.062271 0.607 189.057495 2.012 189.070007 0.434 190.065338 3.784 191.060577 1.36 191.07312 2.659 192.06842 0.466 192.080994 7.196 193.064987 0.383 193.088821 3.48 194.060181 0.48 194.096619 7.064 195.026855 0.444 195.105133 0.687 196.021866 0.436 197.041809 1.673 198.050888 1.046 201.05751 2.255 202.065414 1.579 203.073212 5.037 204.081024 12.142 205.076233 8.259 205.088928 1.15 205.091385 0.67 206.084183 9.727 207.067993 0.953 207.09201 11.082 209.029709 1.694 210.037674 3.883 210.09166 0.466 211.033478 1.111 211.057602 1.027 212.065948 0.736 214.065384 0.541 215.073166 0.376 216.081482 0.941 217.076447 0.466 217.089035 1.552 218.084167 1.683 218.096649 1.672 219.092056 13.079 220.021637 0.415 220.076096 2.599 220.099869 22.764999 221.042267 0.376 221.107666 61.734001 222.037643 4.004 222.091599 2.381 223.032822 0.4 223.045135 0.493 224.04071 0.486 224.052902 1.419 225.048904 0.365 225.061127 9.316 226.068756 1.343 229.07637 0.775 236.053299 3.017 237.049042 0.949 237.102737 1.773 238.041412 0.788 238.056183 0.481 239.064133 6.39 244.087341 0.803 245.095001 0.534 246.102905 9.809 250.066528 2.721 251.063538 1.483 251.075256 0.641 252.07193 3.584 253.0793 1.478 264.059448 4.358 272.00769 3.639 277.067444 0.382 278.075043 26.879 279.082764 10.975 281.991974 0.773 296.007294 1.144 315.954376 1.611 316.961609 1.757 325.022003 1.068 358.000885 4.256 385.996124 11.252 404.006653 39.296001 END IONS BEGIN IONS TITLE=CCMSLIB00010130300 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130300 SCANS=576 44.890568 1.23 105.928604 100.0 105.935799 1.334 132.939545 75.577003 152.062134 8.917 153.069824 2.059 154.064804 1.123 155.08522 1.638 165.070038 28.252001 166.065201 1.121 166.077911 15.423 167.08577 37.637001 167.102264 1.106 173.518402 1.456 173.526718 1.836 178.065964 0.883 178.078125 8.096 179.059647 0.931 179.085739 11.848 180.080917 10.671 180.094193 3.107 181.088303 5.862 181.102036 5.096 184.035065 0.951 185.029617 1.315 190.065399 4.991 191.073029 2.669 192.081085 9.493 193.088837 4.383 194.096588 6.692 195.105133 0.907 197.041809 2.207 198.050888 1.38 202.065689 1.233 203.073807 1.445 204.081177 10.273 205.075989 5.835 205.091385 0.884 206.084473 9.019 207.09201 14.617 209.029709 2.234 210.037674 5.122 211.033478 1.465 211.057602 1.354 212.065948 0.97 216.082077 1.234 217.089005 2.047 218.096649 2.206 219.092194 15.214 220.076523 2.424 220.099884 15.784 221.107758 31.215 222.037766 1.252 222.091583 2.32 224.052673 1.872 225.061127 12.288 226.06871 1.772 236.053299 3.98 237.049545 1.252 237.102997 1.499 238.041412 1.039 239.064133 8.43 246.102905 12.938 250.066528 3.589 251.063049 1.871 251.075256 0.845 252.07193 4.727 253.0793 1.949 264.059479 5.749 272.00769 4.799 278.075226 18.049 279.082733 14.476 281.991974 1.02 296.007294 1.51 315.954376 2.125 316.961609 2.317 325.022003 1.409 358.000885 5.614 385.996124 14.843 404.006653 51.834999 END IONS BEGIN IONS TITLE=CCMSLIB00010130301 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130301 SCANS=577 105.928596 100.0 105.935799 1.334 132.93956 75.577003 152.06218 8.917 153.069824 2.059 154.064804 1.123 155.08522 1.638 165.070053 28.252001 166.065201 1.121 166.077927 15.423 167.0858 37.637001 167.102264 1.106 173.525879 1.722 178.065964 0.883 178.078201 8.096 179.059647 0.931 179.085831 10.058 180.081009 10.671 180.094223 1.296 181.08844 5.862 181.102295 4.605 184.035065 0.951 185.029617 1.315 190.065582 4.991 191.073029 2.669 192.081116 9.493 193.08905 4.383 194.09668 6.692 197.041809 2.207 198.051651 0.989 202.065689 1.233 203.073807 1.445 204.081299 10.273 205.076355 5.835 206.084442 9.019 207.092163 6.752 209.029831 2.234 210.037445 5.122 211.033478 1.465 211.058228 0.843 216.082077 1.234 217.088959 1.595 218.096268 1.656 219.09227 15.214 220.076523 2.424 220.100037 7.315 221.107925 16.172001 222.037766 1.252 222.091888 2.32 224.052673 1.872 225.061295 9.055 226.068893 1.772 236.053482 3.487 237.049545 1.252 237.103271 1.499 238.041412 1.039 239.064316 3.221 246.103058 5.806 250.066895 1.928 251.063049 1.871 252.072769 2.293 264.059814 2.846 272.007874 1.288 278.0755 9.15 279.082733 1.336 296.008606 1.18 315.954163 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010130302 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130302 SCANS=578 44.890568 2.373 173.518356 2.809 173.527603 3.177 279.082611 6.601 385.996185 28.635 404.006653 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130303 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130303 SCANS=579 105.928642 40.901001 132.939545 100.0 152.061951 3.359 165.070023 15.457 166.07785 9.446 167.085724 30.124001 173.518463 1.862 173.526703 2.599 178.078018 7.592 179.085678 16.775 180.080627 5.022 180.094177 4.399 181.088013 4.235 181.101807 7.216 190.064926 2.625 192.081039 6.854 193.088623 6.026 194.096451 6.222 195.105133 1.284 198.050339 1.954 204.080826 5.402 205.074524 2.062 205.091385 1.251 206.084549 3.723 207.091949 20.697001 209.029419 1.331 210.038452 2.111 211.05722 1.917 212.065948 1.374 217.089035 2.898 218.096939 3.123 219.092041 12.631 220.099823 22.349001 221.107681 44.196999 222.090973 1.614 225.061005 17.398001 226.068512 2.176 236.053146 5.635 237.102524 1.279 239.064056 11.935 246.102844 18.32 250.06633 5.082 251.075256 1.197 252.071518 6.693 253.0793 2.76 264.059326 8.14 272.00766 6.796 278.075073 25.556 279.082733 20.497 281.991974 1.444 296.006256 2.137 315.954529 3.009 316.961609 3.281 325.022003 1.995 358.000885 7.949 385.995972 7.455 END IONS BEGIN IONS TITLE=CCMSLIB00010130304 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130304 SCANS=580 105.928596 100.0 105.935799 1.334 132.93956 75.577003 152.06218 8.917 153.069824 2.059 154.064804 1.123 155.08522 1.638 165.070053 28.252001 166.065201 1.121 166.077942 15.423 167.0858 37.637001 167.102264 1.106 173.525726 1.722 178.065964 0.883 178.078201 8.096 179.059647 0.931 179.085831 10.058 180.081009 10.671 180.094223 1.296 181.08844 5.862 181.102295 4.605 184.035065 0.951 185.029617 1.315 190.065582 4.991 191.073029 2.669 192.081085 9.493 193.08905 4.383 194.09668 6.692 197.041809 2.207 198.051651 0.989 202.065689 1.233 203.073807 1.445 204.081299 10.273 205.076355 5.835 206.084442 9.019 207.092163 6.752 209.029831 2.234 210.037445 5.122 211.033478 1.465 211.058228 0.843 216.082077 1.234 217.088959 1.595 218.096268 1.656 219.092331 15.214 220.076523 2.424 220.100037 7.315 221.107956 16.172001 222.037766 1.252 222.091888 2.32 224.052673 1.872 225.061142 9.055 226.068893 1.772 236.053482 3.487 237.049545 1.252 237.103271 1.499 238.041412 1.039 239.064316 3.221 246.103058 5.806 250.066895 1.928 251.063049 1.871 252.072769 2.293 264.059814 2.846 272.007874 1.288 278.0755 9.15 279.082733 1.336 296.008606 1.18 315.954163 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010130305 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130305 SCANS=581 44.890568 2.373 173.518356 2.809 279.082611 6.601 385.996185 28.635 404.006592 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130306 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130306 SCANS=582 105.928642 40.901001 132.939545 100.0 152.061951 3.359 165.070023 15.457 166.07785 9.446 167.085693 30.124001 173.526703 2.599 178.078018 7.592 179.085648 16.775 180.080627 5.022 180.094177 4.399 181.088013 4.235 181.101807 7.216 190.064926 2.625 192.081039 6.854 193.088623 6.026 194.096451 6.222 195.105133 1.284 198.050339 1.954 204.080826 5.402 205.074524 2.062 205.091385 1.251 206.084549 3.723 207.091949 20.697001 209.029419 1.331 210.038452 2.111 211.05722 1.917 212.065948 1.374 217.089035 2.898 218.096939 3.123 219.092041 12.631 220.099823 22.349001 221.107651 44.196999 222.090973 1.614 225.061005 17.398001 226.068512 2.176 236.053146 5.635 237.102524 1.279 239.064056 11.935 246.102798 18.32 250.06633 5.082 251.075256 1.197 252.071518 6.693 253.0793 2.76 264.059326 8.14 272.00766 6.796 278.075073 25.556 279.082794 20.497 281.991974 1.444 296.006256 2.137 315.954529 3.009 316.961609 3.281 325.022003 1.995 358.000885 7.949 385.995972 7.455 END IONS BEGIN IONS TITLE=CCMSLIB00010130307 PEPMASS=246.02 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=MCE-DRUG NAME=GUANFACINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) INCHIAUX=INJOMKTZOLKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130307 SCANS=583 43.029045 13.107 43.031235 0.485 44.013111 0.162 48.984035 0.109 58.028759 0.055 60.051472 0.294 60.055557 100.0 60.058891 2.366 60.062088 0.915 60.064754 0.429 60.066769 0.229 61.010441 0.191 61.039616 2.808 61.043343 0.134 62.015141 0.727 63.022968 0.818 72.983971 2.17 74.999649 0.136 79.021332 0.184 82.944992 0.122 87.022964 0.227 88.030777 0.724 89.038605 7.991 89.041107 0.133 91.054291 0.061 96.983994 0.898 98.999641 2.254 106.94516 0.064 122.999664 5.548 123.001869 0.101 124.007492 2.203 125.015427 0.219 130.028961 0.195 132.960754 0.778 140.026215 0.074 149.714142 0.2 149.716202 0.212 149.718689 0.107 157.011246 0.139 158.945877 0.277 158.968567 0.177 158.976456 41.186001 158.982468 0.144 158.986435 0.089 159.000687 0.186 159.007553 0.285 166.995743 0.185 167.954117 0.294 167.998734 0.133 172.075485 0.181 173.520737 0.102 173.523468 0.126 185.964539 0.167 200.071091 0.131 203.998276 3.842 228.066605 0.322 228.994324 0.203 246.02037 19.325001 246.104721 0.201 246.269669 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010130308 PEPMASS=246.02 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=MCE-DRUG NAME=GUANFACINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) INCHIAUX=INJOMKTZOLKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130308 SCANS=584 43.029045 13.107 43.031235 0.485 44.013058 0.162 60.051472 0.294 60.055557 100.0 60.058891 2.366 60.062088 0.915 60.064754 0.429 60.066769 0.229 61.010441 0.191 61.039616 2.808 61.043343 0.134 79.021332 0.184 89.038589 0.12 98.999527 0.226 122.999641 1.605 124.007393 0.544 125.015549 0.169 130.028961 0.195 132.9608 0.258 157.011246 0.139 158.945877 0.277 158.976471 41.186001 159.000687 0.186 159.007553 0.285 166.995743 0.185 167.954117 0.294 167.998734 0.133 172.075485 0.181 173.520737 0.102 185.964539 0.167 200.071091 0.131 203.998352 3.842 228.066605 0.322 228.994324 0.203 246.02037 19.325001 246.104721 0.201 246.269669 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010130309 PEPMASS=246.02 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=MCE-DRUG NAME=GUANFACINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) INCHIAUX=INJOMKTZOLKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130309 SCANS=585 43.029018 23.087 43.031235 0.854 43.032215 0.636 44.013058 0.285 60.051472 0.518 60.05547 100.0 60.059021 2.976 60.060802 2.127 60.062595 0.96 60.064671 0.474 61.010441 0.336 61.039459 1.028 79.021278 0.325 89.038589 0.212 98.999527 0.399 122.999641 2.827 124.007393 0.958 125.015549 0.297 130.028961 0.344 132.9608 0.454 157.011246 0.246 158.945877 0.488 158.976486 72.544998 159.000687 0.328 159.007553 0.501 203.998657 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010130310 PEPMASS=246.02 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=MCE-DRUG NAME=GUANFACINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) INCHIAUX=INJOMKTZOLKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130310 SCANS=586 43.029053 4.198 60.055504 100.0 60.058964 2.366 60.060928 1.8 60.062607 0.915 60.06464 0.429 60.06675 0.229 61.039528 1.943 158.945892 0.142 158.97641 20.068001 166.995529 0.134 167.953964 0.159 172.075485 0.181 203.998306 3.767 228.066803 0.179 246.020493 1.85 246.105835 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010130311 PEPMASS=246.02 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=MCE-DRUG NAME=GUANFACINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) INCHIAUX=INJOMKTZOLKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130311 SCANS=587 43.029202 2.45 60.055668 100.0 60.05862 1.52 60.061245 0.956 60.062805 0.803 60.064987 0.33 60.066792 0.172 61.039707 3.026 61.043343 0.145 79.0214 0.138 158.976608 8.421 166.995911 0.199 167.954193 0.317 167.998734 0.143 173.520737 0.11 185.964539 0.18 200.071091 0.141 203.998383 4.141 228.066498 0.347 228.994324 0.219 246.020355 20.829 246.103867 0.217 246.269669 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010130312 PEPMASS=271.06 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=MCE-DRUG NAME=genistein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130312 SCANS=588 41.03867 5.083 43.017906 1.616 46.995007 0.703 50.015198 0.356 51.023006 2.864 53.038639 0.585 55.017872 3.003 61.010612 1.664 62.015125 0.833 62.018375 2.667 63.022961 3.957 65.038605 32.742001 67.017815 5.298 68.997078 8.665 69.033485 11.233 74.015099 0.361 75.022942 0.468 76.030823 0.349 77.038582 0.306 79.01786 1.429 79.021072 0.824 79.054329 0.462 81.033485 0.94 83.012749 1.845 85.028458 0.305 87.02298 0.282 89.038589 4.356 91.017937 0.319 91.054245 81.606003 91.056839 1.22 91.059456 0.543 92.997177 0.303 95.012733 1.075 95.049065 0.529 97.028503 3.187 98.015144 0.428 102.046425 0.515 103.054245 0.953 105.033615 0.738 107.049156 3.516 109.028648 0.887 111.00766 1.148 113.038391 0.268 115.054283 23.316999 115.056351 0.303 116.062202 0.57 117.069862 1.285 119.049187 5.761 121.028442 3.407 122.015236 0.385 125.02327 0.304 126.046425 0.539 128.062119 0.932 129.069916 0.965 131.049179 3.011 131.085602 1.305 135.04422 1.245 137.023529 1.143 139.054321 3.312 140.062149 0.833 141.069946 38.436001 144.057083 1.216 145.028519 4.074 145.064911 2.127 147.044159 1.589 147.080566 0.94 149.023468 6.677 149.038727 0.347 149.712692 0.615 149.715515 1.108 150.031372 0.738 150.046509 2.427 151.054367 0.366 152.062164 3.949 153.018326 85.060997 153.025757 0.513 153.06987 1.256 155.049332 1.315 157.065094 0.252 159.044189 3.212 159.080627 1.423 163.039185 0.575 165.018555 1.823 168.057205 3.003 169.065018 31.540001 171.044205 0.336 173.060074 1.281 173.523102 0.547 173.524582 0.607 175.075516 0.934 179.04982 0.245 179.060562 0.252 183.044449 1.039 185.06015 0.524 187.039307 0.613 187.075592 1.94 191.033859 0.53 197.060013 6.843 200.046921 1.446 201.054932 0.862 210.965637 1.562 213.055008 0.785 214.062576 0.404 215.070633 26.233 216.041916 0.339 225.055374 0.731 243.065811 3.467 253.050278 2.226 271.060638 100.0 271.129303 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010130313 PEPMASS=271.06 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=MCE-DRUG NAME=genistein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130313 SCANS=589 43.017879 1.186 46.995007 0.703 55.017757 0.922 61.010612 1.664 62.018375 2.667 65.038528 4.073 67.017761 3.658 68.997025 7.359 69.033455 1.27 79.021072 0.824 81.033478 0.94 89.038536 1.405 91.054146 29.777 91.059456 0.543 95.012733 1.075 95.048973 0.529 97.028847 0.637 103.05426 0.953 105.033615 0.738 107.049133 2.759 109.028648 0.887 111.007607 1.148 115.054268 2.553 117.069839 1.285 119.049179 5.761 121.028442 3.407 128.062119 0.932 129.069901 0.965 131.049179 3.011 131.085632 1.305 135.04422 1.245 137.023529 1.143 141.069946 8.392 144.057114 1.216 145.028534 4.074 145.064941 2.127 147.044205 1.589 147.080566 0.94 149.023468 6.677 149.712433 0.615 150.031372 0.738 152.062378 0.796 153.018341 28.007 155.049332 1.315 159.044189 3.212 159.080673 1.423 163.039185 0.575 165.018555 1.823 168.057297 0.628 169.065063 8.195 173.06012 1.281 173.525375 0.607 175.075485 0.934 183.044449 1.039 185.060303 0.524 187.039307 0.613 187.075577 1.94 191.033859 0.53 197.060089 6.843 200.046906 1.446 201.054932 0.862 210.965637 1.562 213.055222 0.785 215.070892 8.266 225.055374 0.731 243.065811 3.467 253.050278 2.226 271.060638 100.0 271.129303 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010130314 PEPMASS=271.06 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=MCE-DRUG NAME=genistein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130314 SCANS=590 43.017879 3.984 46.995007 2.361 55.017757 3.095 61.010612 5.589 62.018433 8.955 65.038528 13.678 67.017761 12.286 68.997025 24.715 69.033455 4.266 79.021156 2.767 81.033478 3.158 89.038536 4.719 91.054146 100.0 91.059456 1.823 95.012733 3.61 95.048973 1.777 97.028847 2.139 103.05426 3.2 105.033615 2.478 107.049133 9.266 109.028648 2.98 111.007607 3.857 115.054268 8.575 117.069839 4.314 119.049179 19.348 121.028442 11.443 128.062119 3.131 129.069901 3.241 131.049179 10.112 131.085632 4.382 135.04422 4.182 137.023529 3.839 141.069946 28.183001 144.057114 4.084 145.028534 13.681 145.064941 7.143 147.044205 5.335 147.080566 3.157 149.023468 22.424 150.031372 2.478 152.062378 2.673 153.018356 94.057999 155.049332 4.418 159.044189 10.788 159.080673 4.777 163.039185 1.93 165.018555 6.124 168.057297 2.108 169.065063 27.523001 173.06012 4.303 173.525375 2.038 175.075485 3.136 183.044449 3.488 185.060303 1.759 187.039307 2.058 187.075577 6.516 191.033859 1.78 197.060089 22.982 200.046906 4.857 201.054932 2.895 213.055222 2.637 215.070908 27.761 225.055374 2.455 243.065704 11.643 253.050278 7.475 271.061279 6.269 END IONS BEGIN IONS TITLE=CCMSLIB00010130315 PEPMASS=271.06 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=MCE-DRUG NAME=genistein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130315 SCANS=591 62.018188 0.87 79.020981 0.678 149.712433 0.615 153.018066 0.72 210.965637 1.562 215.070724 0.646 243.066559 0.503 271.060638 100.0 271.129303 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010130316 PEPMASS=271.06 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=MCE-DRUG NAME=genistein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130316 SCANS=592 43.017952 4.128 46.995075 2.313 55.017803 3.207 61.010677 5.792 62.018539 9.281 65.038651 14.175 67.017883 12.732 68.997139 25.613001 69.033562 4.421 79.021416 2.312 81.0336 3.273 89.038689 4.89 91.054276 100.0 91.059456 1.89 95.012871 3.526 97.028847 2.217 103.054512 2.788 105.033859 2.568 107.049286 9.331 109.028625 3.089 111.007668 3.997 115.054398 8.886 117.070023 4.471 119.049339 19.131001 121.028595 11.859 128.062241 3.244 129.069885 3.358 131.049377 9.205 131.085648 4.541 135.044403 3.849 137.023666 3.979 141.070084 25.656 144.057388 3.696 145.028656 14.178 145.065094 7.403 147.044296 4.951 147.080765 3.272 149.023636 23.238001 150.031509 2.568 152.062653 2.77 153.018524 97.474998 155.049484 4.578 159.044342 9.845 159.08078 4.951 165.018677 6.346 168.057129 2.185 169.065201 28.413 173.060333 4.459 173.525375 2.112 175.075104 3.25 183.044617 3.267 187.03952 2.132 187.075729 6.753 191.033859 1.845 197.060242 23.030001 200.047256 5.033 201.054977 3.0 213.055618 2.664 215.07106 28.768999 225.055435 2.3 243.065933 12.066 253.050583 6.894 271.061249 6.497 END IONS BEGIN IONS TITLE=CCMSLIB00010130317 PEPMASS=341.108 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=MCE-DRUG NAME=N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl INCHI=InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 INCHIAUX=IDEHCMNLNCJQST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130317 SCANS=593 41.038658 0.407 42.033909 0.471 44.049561 1.007 44.756626 0.131 50.01516 7.016 51.02298 0.398 52.0308 1.199 53.038597 0.299 54.033821 0.29 55.054287 18.457001 55.057178 0.361 56.049515 3.97 57.057381 0.403 62.015133 0.323 63.02293 3.888 65.038574 4.183 66.046417 0.148 68.049446 0.542 69.057304 0.348 69.069885 0.212 70.065125 4.439 72.983925 0.522 74.015083 11.628 75.022911 1.681 76.030746 11.017 79.054207 0.488 81.069878 1.134 82.065102 1.052 83.072937 0.543 83.085541 4.519 84.080811 2.945 86.015076 1.509 87.022911 3.43 88.030731 5.039 89.038551 6.701 90.046387 0.365 96.080757 0.19 96.98394 0.168 98.015091 4.717 98.096405 23.23 98.09922 0.323 98.999603 1.592 99.022911 3.416 99.104477 0.398 100.030754 3.113 100.112122 2.167 102.046455 0.837 110.015007 0.193 111.022949 0.511 113.038567 5.077 114.046402 16.615 114.048508 0.181 115.049438 0.433 115.054214 56.200001 115.058853 0.375 116.062019 23.884001 116.064377 0.227 116.066887 0.229 118.041298 0.275 122.999573 0.971 125.015182 0.146 125.038559 5.125 126.037918 0.149 126.04055 0.301 126.046371 100.0 126.049179 1.017 126.052063 0.765 126.055176 0.152 129.033524 0.128 132.056992 4.742 133.064835 0.143 134.018448 0.115 137.015381 0.664 142.041382 0.162 143.049225 4.112 144.050262 0.45 144.056992 74.234001 144.060333 0.12 144.063141 0.566 149.006149 0.18 149.008621 0.316 149.015305 54.518002 149.01796 0.627 149.022156 0.437 149.703613 0.155 149.711609 0.248 149.715546 0.485 149.717712 0.351 149.726303 0.226 151.031006 1.261 153.044724 0.413 161.012192 0.229 161.015442 13.219 161.059784 1.2 171.05542 0.495 173.521774 0.192 173.524582 0.364 173.526535 0.195 173.528931 0.254 174.013733 1.934 175.03093 0.392 177.010513 18.275 178.971848 0.269 179.01416 0.134 179.016647 0.326 179.018738 0.161 179.022308 0.362 179.026031 56.578999 179.035172 0.35 180.987488 0.222 189.011353 0.325 189.017685 0.409 189.021637 42.271999 189.031479 0.262 190.018784 0.319 190.042023 0.141 192.987885 1.789 206.966919 0.578 208.98262 1.312 224.977707 13.237 242.004578 0.384 254.004089 5.984 324.08197 1.081 341.108551 28.455999 END IONS BEGIN IONS TITLE=CCMSLIB00010130318 PEPMASS=341.108 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=MCE-DRUG NAME=N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl INCHI=InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 INCHIAUX=IDEHCMNLNCJQST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130318 SCANS=594 44.049648 0.639 53.038582 0.661 55.054291 40.776001 55.057178 0.799 56.049526 2.405 57.057381 0.89 70.065132 9.806 81.069908 2.014 83.085541 9.982 84.080811 6.506 98.096489 19.792 99.104477 0.878 100.112122 4.788 102.046486 1.625 115.054504 1.478 126.046524 5.319 137.015366 1.468 143.049286 7.952 144.05719 9.972 149.015411 10.155 151.031158 0.844 161.015656 16.966999 173.523865 0.805 173.528931 0.562 174.013733 4.273 175.03093 0.866 177.010635 32.366001 179.026154 100.0 189.021759 93.388 190.018997 0.639 192.987885 3.951 208.98262 2.897 224.977722 29.243 242.004578 0.849 254.004089 13.22 324.08197 2.388 341.108551 62.863998 END IONS BEGIN IONS TITLE=CCMSLIB00010130319 PEPMASS=341.108 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=MCE-DRUG NAME=N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl INCHI=InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 INCHIAUX=IDEHCMNLNCJQST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130319 SCANS=595 53.038418 0.575 55.054203 34.035999 55.057178 0.799 56.049438 2.405 57.057213 0.572 70.065025 9.154 81.069801 1.663 83.085426 1.909 84.080719 5.844 98.096367 10.394 100.111992 1.653 102.046486 1.625 115.054504 1.478 126.046524 5.319 137.015198 1.468 143.049225 7.952 144.057068 9.972 149.015381 10.155 151.031067 0.844 161.015533 16.966999 173.528931 0.562 174.013611 4.273 175.030746 0.866 177.010559 19.792 179.026093 100.0 189.021713 93.388 190.018997 0.639 192.987961 3.076 208.981506 0.611 224.977768 3.069 END IONS BEGIN IONS TITLE=CCMSLIB00010130320 PEPMASS=341.108 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=MCE-DRUG NAME=N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl INCHI=InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 INCHIAUX=IDEHCMNLNCJQST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130320 SCANS=596 55.054291 11.116 70.06514 1.626 83.085487 15.879 84.080849 1.519 98.096436 16.576 99.104568 0.852 100.112045 5.462 177.010452 2.234 179.026184 2.805 189.021561 2.964 208.98291 1.506 224.977493 20.091999 242.004578 1.35 254.004013 21.028999 324.08197 3.798 341.108551 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130321 PEPMASS=341.108 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=MCE-DRUG NAME=N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl INCHI=InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 INCHIAUX=IDEHCMNLNCJQST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130321 SCANS=597 44.049648 0.908 53.038727 0.94 55.054367 57.997002 56.049652 2.435 57.057491 1.266 70.065231 13.948 81.069992 2.865 83.085655 10.194 84.080894 9.255 98.096581 28.152 99.104416 1.249 100.112221 6.811 102.046478 1.567 137.015549 2.001 143.049423 4.519 144.057312 12.983 149.015625 2.111 151.031265 0.96 161.015915 10.32 173.523865 1.145 174.013916 3.691 175.031128 1.167 177.010681 46.036999 179.02623 99.261002 189.02182 100.0 192.987823 5.62 208.982758 4.121 224.977814 41.594002 254.004257 8.101 END IONS BEGIN IONS TITLE=CCMSLIB00010130322 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130322 SCANS=598 41.026089 0.194 41.038662 0.416 42.033894 0.505 50.015175 0.21 51.02298 4.627 52.018242 0.141 52.030807 1.422 53.038628 0.857 54.033859 0.088 56.049496 0.981 56.964821 0.135 57.057339 0.605 58.065067 0.319 63.02298 0.075 65.038589 0.988 66.046402 0.306 67.041641 1.427 67.054207 0.416 68.049484 0.109 77.038574 0.216 78.033821 13.457 78.035828 0.202 79.041641 3.033 79.054253 0.154 80.0494 1.921 81.057297 0.101 89.038589 0.124 90.046425 0.087 91.054184 0.306 92.049484 0.611 93.057289 4.468 94.052505 1.656 94.065071 10.12 94.067757 0.152 95.03669 0.129 95.049149 0.251 95.060356 1.569 96.044388 13.778 96.047188 0.203 104.049461 0.247 105.044739 0.165 105.069603 0.177 106.065125 7.021 107.049133 0.081 107.060371 9.186 107.064667 0.091 107.072914 1.731 108.044426 0.14 108.068123 1.659 108.080788 0.28 109.075989 0.576 110.060036 0.337 115.054222 0.058 117.057373 0.188 118.052628 0.079 118.065102 0.546 119.057945 0.06 119.060387 21.538 119.062759 0.289 119.065407 0.168 119.070602 0.106 120.068199 4.979 120.0783 0.117 121.076019 3.835 131.060303 0.07 133.064682 0.59 133.076096 0.395 135.084854 0.303 135.091675 100.0 135.094147 1.021 135.096802 1.225 135.09996 0.263 135.102707 0.124 135.106247 0.06 135.110138 0.064 135.115677 0.347 136.099503 0.619 173.516251 0.111 173.520889 0.181 173.523819 0.161 173.529221 0.12 358.12207 7.929 358.175018 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010130323 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130323 SCANS=599 42.033787 0.3 51.022945 0.247 56.049397 0.539 58.065037 0.802 67.054123 0.281 78.033752 0.82 79.041519 1.457 80.049271 4.828 91.054077 0.53 93.057137 2.169 94.052376 2.353 94.064934 11.207 95.036766 0.311 95.060265 2.008 96.04422 5.067 105.069603 0.444 106.064949 4.403 107.060204 9.612 107.072861 4.315 108.068069 4.171 108.080742 0.334 109.075897 1.449 110.059883 0.515 117.057617 0.322 118.064987 0.745 119.060265 8.569 119.070602 0.267 120.068115 6.16 120.0783 0.293 121.075951 6.494 133.064682 1.484 133.076096 0.648 135.091614 100.0 135.10257 0.311 135.115677 0.872 136.099503 1.556 173.516251 0.279 173.520889 0.454 173.523819 0.405 173.529221 0.301 358.12207 19.933001 358.175018 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010130324 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130324 SCANS=600 42.033787 0.526 51.022945 0.433 56.049397 0.945 58.065037 1.405 67.054123 0.493 78.033752 1.438 79.041451 2.553 80.049255 8.46 91.054077 0.929 93.057114 3.801 94.052345 4.123 94.064911 19.636 95.036766 0.544 95.060204 3.519 96.044197 8.878 105.069603 0.778 106.064941 7.714 107.060188 16.841 107.072823 7.5 108.068054 7.309 108.080742 0.585 109.075836 2.236 110.059883 0.902 117.057617 0.564 118.06498 1.305 119.060249 15.014 119.070602 0.468 120.068085 10.793 120.0783 0.513 121.07592 11.379 133.064545 2.496 133.076096 1.136 135.091599 100.0 135.115524 0.821 136.099762 0.474 173.516251 0.488 173.523819 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010130325 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130325 SCANS=601 135.091339 100.0 135.10257 1.506 136.099442 1.558 173.520889 2.201 358.12204 96.564003 358.175018 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010130326 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130326 SCANS=602 79.041809 0.327 80.049294 1.714 93.057175 1.329 94.052437 1.003 94.064972 6.469 95.060364 1.181 96.04435 1.002 106.064964 2.327 107.060226 4.425 107.072891 4.315 108.0681 3.185 109.075951 1.449 118.064995 0.446 119.060349 2.164 120.068176 2.77 121.076012 3.902 133.064819 1.484 135.09169 100.0 135.115753 0.872 136.099472 1.556 173.529221 0.301 358.123962 0.37 END IONS BEGIN IONS TITLE=CCMSLIB00010130327 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130327 SCANS=603 42.033787 0.526 51.022945 0.433 56.049397 0.945 58.065037 1.405 67.054123 0.493 78.033752 1.438 79.041489 2.553 80.049278 8.46 91.054077 0.929 93.057114 3.801 94.052391 4.123 94.064934 19.636 95.036766 0.544 95.060226 3.519 96.04422 8.878 105.069603 0.778 106.06498 7.714 107.060219 16.841 107.072838 7.5 108.068069 7.309 108.080742 0.585 109.075836 2.236 110.059883 0.902 117.057617 0.564 118.06498 1.305 119.060272 15.014 119.070602 0.468 120.068115 10.793 120.0783 0.513 121.075935 11.379 133.064575 2.496 133.076096 1.136 135.091629 100.0 135.115524 0.821 136.099762 0.474 173.516251 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010130328 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130328 SCANS=604 135.09137 100.0 135.10257 1.506 136.099442 1.558 358.122101 96.564003 358.175018 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010130329 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130329 SCANS=605 79.041809 0.327 80.049316 1.714 93.057175 1.329 94.052406 1.003 94.06498 6.469 95.060364 1.181 96.04435 1.002 106.064987 2.327 107.060249 4.425 107.072914 4.315 108.0681 3.185 109.075951 1.449 118.064995 0.446 119.060394 2.164 120.068199 2.77 121.076027 3.902 133.064926 1.484 135.091705 100.0 135.115753 0.872 136.099442 1.556 173.529266 0.301 358.123962 0.37 END IONS BEGIN IONS TITLE=CCMSLIB00010130330 PEPMASS=327.195 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=MCE-DRUG NAME=Acitretin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 INCHI=InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ INCHIAUX=IHUNBGSDBOWDMA-AQFIFDHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130330 SCANS=606 41.038639 2.809 43.017906 3.02 53.038559 2.943 55.017887 2.106 55.054279 2.979 57.934788 3.75 61.010765 2.168 62.018494 1.755 65.038589 11.406 77.038551 6.937 79.054115 11.392 91.054169 70.774002 93.069801 7.466 95.04911 8.156 103.054199 5.15 105.069809 31.188999 107.085327 7.136 115.054176 38.591999 116.061981 19.549 117.069725 15.01 119.085091 4.433 119.917435 2.838 121.064697 12.958 121.101044 1.985 128.061951 3.712 129.069641 7.551 131.085495 62.580002 132.093491 2.283 133.10112 32.368 135.080322 10.708 136.088272 19.448 137.927872 7.542 138.935883 2.479 141.069824 19.211 144.056992 16.589001 149.096054 17.568001 149.713806 7.394 149.716675 12.0 150.103989 2.684 151.111633 43.823002 151.11525 1.769 152.062042 8.616 152.951385 6.468 155.894104 3.47 159.080521 75.219002 163.054306 2.149 163.111496 8.321 165.069992 10.479 170.917847 27.627001 171.08049 4.579 171.915619 3.386 173.519012 4.065 173.524002 5.72 173.526367 2.687 176.062149 3.319 177.091171 100.0 178.077789 11.502 179.085419 3.261 186.103989 4.681 187.054214 2.597 188.92836 16.18 189.926132 2.55 201.128159 6.955 213.127487 4.728 237.128479 4.034 248.932114 17.200001 267.17511 8.128 309.185638 13.524 327.197357 9.157 END IONS BEGIN IONS TITLE=CCMSLIB00010130331 PEPMASS=327.195 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=MCE-DRUG NAME=Acitretin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 INCHI=InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ INCHIAUX=IHUNBGSDBOWDMA-AQFIFDHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130331 SCANS=607 79.053932 5.985 91.053955 38.858002 93.069633 8.048 105.06974 20.605 107.085236 9.14 115.05381 6.94 116.061737 7.08 117.069519 9.048 119.084839 5.678 121.064407 6.687 129.069168 5.343 131.085419 27.860001 133.101089 19.596001 135.080185 13.714 137.927689 7.741 141.069519 7.612 144.056976 5.626 149.096039 16.502001 149.71228 4.376 151.11142 27.070999 152.951233 5.888 159.080505 65.377998 163.111496 10.657 170.918106 12.126 171.08049 5.864 173.519012 5.206 173.524017 7.325 177.091263 100.0 186.103989 5.995 188.92836 20.722 201.128159 8.907 213.127487 6.056 237.128479 5.167 248.932114 22.028 267.17511 10.409 309.185974 17.320999 327.197357 11.728 END IONS BEGIN IONS TITLE=CCMSLIB00010130332 PEPMASS=327.195 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=MCE-DRUG NAME=Acitretin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 INCHI=InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ INCHIAUX=IHUNBGSDBOWDMA-AQFIFDHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130332 SCANS=608 79.053932 15.402 91.053955 100.0 93.069633 20.711 105.06974 53.027 107.085236 23.52 115.05381 17.861 116.061737 18.219 117.069519 23.285999 119.084839 14.611 121.064407 17.209 129.069168 13.751 131.085403 71.697998 133.100906 21.146 135.0802 31.486 137.927689 19.92 141.069519 19.589001 144.056976 14.479 149.095688 14.887 152.951233 15.153 159.080353 32.521999 163.11142 16.141001 170.918533 14.241 171.08049 15.092 173.524551 18.851999 186.103989 15.428 213.127487 15.584 237.128479 13.297 END IONS BEGIN IONS TITLE=CCMSLIB00010130333 PEPMASS=327.195 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=MCE-DRUG NAME=Acitretin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 INCHI=InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ INCHIAUX=IHUNBGSDBOWDMA-AQFIFDHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130333 SCANS=609 131.085556 14.104 133.100983 9.929 135.080093 6.513 149.096161 11.877 151.111313 27.070999 159.080399 43.526001 170.917892 8.681 173.523483 7.187 177.091232 100.0 188.928497 8.45 201.128418 5.866 248.932175 22.028 267.175049 9.433 309.186157 17.320999 327.197388 11.728 END IONS BEGIN IONS TITLE=CCMSLIB00010130334 PEPMASS=327.195 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=MCE-DRUG NAME=Acitretin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1 INCHI=InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ INCHIAUX=IHUNBGSDBOWDMA-AQFIFDHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130334 SCANS=610 131.085373 29.098 133.101227 21.844999 135.080231 15.288 149.096069 18.396 149.71228 4.878 151.111542 25.639 159.080597 72.882004 163.111542 11.88 170.918076 13.518 173.519012 5.804 177.091293 100.0 188.928314 23.1 201.127991 9.929 248.931961 10.678 267.175171 11.604 309.185577 9.885 327.197266 6.926 END IONS BEGIN IONS TITLE=CCMSLIB00010130335 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130335 SCANS=611 50.015137 0.874 51.022961 7.732 52.030807 0.874 53.038589 18.337999 54.033859 0.615 54.046429 2.162 55.017818 0.865 55.054089 2.413 63.022915 2.877 65.038544 18.160999 66.046379 2.767 67.041595 0.783 67.054001 4.51 69.069855 0.913 74.015083 1.009 75.022919 0.813 76.030716 1.716 77.038528 8.872 78.033798 0.65 78.046371 4.446 79.054123 25.634001 80.049377 4.772 80.062027 2.878 81.033333 1.32 81.057281 1.901 81.069702 4.916 82.064774 1.127 87.022888 0.835 89.038536 2.88 90.046318 0.463 91.054153 45.456001 91.056709 0.521 93.069595 6.319 94.064926 1.222 95.049088 24.041 95.085251 3.319 96.044365 0.625 98.015053 1.256 98.059914 25.858 99.022888 0.742 100.030785 0.499 102.046371 6.133 103.054138 1.871 105.044678 3.383 105.069794 14.029 106.065056 6.978 107.072945 0.835 107.085281 3.079 108.080383 2.512 109.100739 1.32 110.059624 1.119 111.022911 0.543 113.038483 0.571 115.054199 11.068 116.062012 4.321 117.057259 1.049 117.069695 6.265 119.085289 4.848 121.100502 1.466 122.015068 1.179 122.059593 1.112 123.023026 0.548 123.080437 0.612 123.116631 1.177 124.075584 59.841999 124.07795 0.946 125.038658 0.418 126.046379 2.688 127.054276 1.288 128.062042 23.782 129.069748 5.89 130.065109 3.055 130.077576 1.436 131.072937 1.859 131.085449 20.662001 132.080704 2.126 133.101044 3.255 135.116196 1.419 138.091339 1.117 139.054199 1.07 141.069748 2.718 142.077667 1.741 143.085434 4.046 144.080811 0.899 144.093155 0.987 145.100983 4.389 146.096344 1.094 147.116455 1.476 149.711807 0.559 149.715683 1.97 149.71904 0.562 150.091232 2.286 155.085175 1.841 157.101044 2.782 158.096222 1.024 159.116714 2.75 160.112091 0.887 164.106842 1.396 169.101562 1.585 171.116806 1.73 171.915192 2.046 172.112167 0.579 173.523773 1.072 173.526825 0.902 175.148239 0.619 176.10672 1.731 178.122375 1.135 181.10083 1.186 183.116608 1.392 185.132385 2.028 187.148376 0.947 189.92601 2.229 214.159302 0.428 249.929916 2.014 260.200928 17.679001 328.227081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130336 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130336 SCANS=612 53.038414 2.81 55.017818 0.865 55.054008 2.413 65.038269 1.284 67.053932 4.51 69.069855 0.913 77.038376 1.171 79.053947 13.279 80.049194 2.01 81.033333 1.32 81.069618 4.916 82.064774 1.127 91.053963 14.65 93.069557 6.319 94.064926 1.222 95.048866 3.016 95.085167 3.319 98.059753 17.011 103.054024 1.342 105.044502 0.953 105.069649 9.512 106.064865 2.197 107.085228 3.079 108.080383 2.512 109.100739 1.32 110.059624 1.119 115.054176 2.19 116.061913 1.15 117.069656 6.265 119.085266 4.848 121.100502 1.466 122.059593 1.112 123.116402 1.177 124.075432 34.09 128.062027 2.077 129.069687 5.89 130.077499 1.259 131.085327 6.303 132.080505 0.894 133.101028 3.255 135.116196 1.419 138.091339 1.117 141.069641 1.829 142.077667 1.741 143.085419 4.046 144.080811 0.899 144.093155 0.987 145.100983 4.389 146.096252 1.094 147.116455 1.476 150.091125 2.114 155.085175 1.841 157.101044 2.782 158.09613 1.024 159.116714 2.75 160.112091 0.887 164.106842 1.396 169.101562 1.585 171.116806 1.73 171.915192 2.046 173.527069 0.902 176.10672 1.731 178.122375 1.135 181.10083 1.186 183.116608 1.392 185.132385 2.028 187.148376 0.947 189.92601 2.229 249.929916 2.014 260.200806 6.96 328.227081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130337 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130337 SCANS=613 53.038414 8.244 55.017818 2.537 55.054081 7.077 65.038269 3.767 67.053978 13.23 69.069855 2.678 77.038376 3.435 79.053986 38.952999 80.049194 5.897 81.033333 3.871 81.069695 14.421 82.064774 3.305 91.054016 42.973999 93.069626 18.537001 94.064926 3.584 95.048866 8.847 95.085243 9.735 98.059814 49.901001 103.054024 3.937 105.044502 2.795 105.069733 27.902 106.065025 6.444 107.08532 7.343 108.080566 5.388 109.100975 3.873 110.059502 3.281 115.054176 6.423 116.061913 3.374 117.069717 18.379 119.085327 14.22 122.059647 2.722 123.1166 2.615 124.075523 100.0 128.062027 6.094 129.069763 17.277 130.077499 3.693 131.085464 18.490999 132.080505 2.622 133.101196 9.548 138.091583 2.686 141.069641 5.365 142.077667 5.106 143.085632 11.388 144.080811 2.638 144.093155 2.896 145.101135 11.538 146.096252 3.209 150.091415 5.612 155.085388 5.4 157.101151 6.277 159.116653 5.557 160.112076 2.584 169.101837 3.825 171.117126 4.806 171.915237 2.548 173.527069 2.647 178.122543 3.329 185.13298 4.061 189.926575 3.37 260.20163 2.649 END IONS BEGIN IONS TITLE=CCMSLIB00010130338 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130338 SCANS=614 189.925964 2.0 249.929916 2.014 328.227051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130339 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130339 SCANS=615 55.053883 4.999 67.053825 8.021 79.053818 14.648 81.069511 12.39 91.053841 24.349001 93.069458 15.744 95.085075 10.311 98.059677 49.318001 105.069511 20.058001 106.06459 4.732 107.085159 11.247 108.080254 9.177 109.100494 4.608 110.059761 3.738 117.069572 14.612 119.085197 16.347 121.100502 5.353 122.059555 4.063 123.116249 4.299 124.075317 100.0 129.06955 9.84 131.085159 21.261 133.100861 11.345 135.116196 5.183 138.091125 4.08 143.08522 14.781 145.100845 16.032 147.116455 5.393 150.090866 7.721 155.0849 5.358 157.100952 10.162 158.09613 3.741 159.116745 10.047 160.112106 3.24 164.106842 5.098 169.101334 5.789 171.116516 6.32 171.915176 7.473 176.10672 6.324 178.122177 3.578 181.10083 4.333 183.116608 5.083 185.131989 7.409 187.148376 3.46 189.925766 8.142 260.200714 25.423 328.227142 53.651001 END IONS BEGIN IONS TITLE=CCMSLIB00010130340 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130340 SCANS=616 53.038414 8.244 55.017818 2.537 55.054096 7.077 65.038269 3.767 67.053978 13.23 69.069855 2.678 77.038376 3.435 79.05397 38.952999 80.049194 5.897 81.033333 3.871 81.069656 14.421 82.064774 3.305 91.054001 42.973999 93.069618 18.537001 94.064926 3.584 95.048851 8.847 95.085266 9.735 98.059814 49.901001 103.054024 3.937 105.044502 2.795 105.069717 27.902 106.065048 6.444 107.08532 7.343 108.08062 5.388 109.100975 3.873 110.059502 3.281 115.054176 6.423 116.061913 3.374 117.06971 18.379 119.085281 14.22 122.059647 2.722 123.1166 2.615 124.075523 100.0 128.061874 6.094 129.069794 17.277 130.077499 3.693 131.085449 18.490999 132.080505 2.622 133.101273 9.548 138.091583 2.686 141.069641 5.365 142.077667 5.106 143.085434 11.388 144.080811 2.638 144.093155 2.896 145.101135 11.538 146.096252 3.209 150.091415 5.612 155.085388 5.4 157.101166 6.277 159.116653 5.557 160.112076 2.584 169.101837 3.825 171.117126 4.806 171.915237 2.548 178.122543 3.329 185.13298 4.061 189.926575 3.37 260.20163 2.649 END IONS BEGIN IONS TITLE=CCMSLIB00010130341 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130341 SCANS=617 189.925964 2.0 249.929916 2.014 328.22702 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130342 PEPMASS=328.227 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=MCE-DRUG NAME=Norelgestromin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ISHXLNHNDMZNMC-VTKCIJPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130342 SCANS=618 55.053883 4.999 67.053825 8.021 79.053734 14.648 81.069458 12.39 91.05378 24.349001 93.069374 15.744 95.085075 10.311 98.059601 49.318001 105.069427 20.058001 106.06459 4.732 107.085037 11.247 108.080254 9.177 109.100494 4.608 110.059761 3.738 117.06942 14.612 119.085106 16.347 121.100502 5.353 122.059555 4.063 123.116249 4.299 124.075233 100.0 129.069534 9.84 131.085098 21.261 133.100784 11.345 135.116196 5.183 138.091125 4.08 143.085159 14.781 145.100769 16.032 147.116455 5.393 150.090866 7.721 155.0849 5.358 157.100876 10.162 158.09613 3.741 159.116562 10.047 160.112106 3.24 164.106842 5.098 169.101334 5.789 171.116516 6.32 171.915176 7.473 176.10672 6.324 178.122177 3.578 181.10083 4.333 183.116608 5.083 185.131989 7.409 187.148376 3.46 189.925766 8.142 260.200653 25.423 328.226929 53.651001 END IONS BEGIN IONS TITLE=CCMSLIB00010130343 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130343 SCANS=619 50.015141 0.33 51.022968 1.591 53.00222 1.589 59.029114 0.312 65.038567 2.289 69.013458 1.013 71.029137 0.812 74.015068 6.025 75.022903 53.764 75.025352 0.58 79.017853 0.304 93.033478 2.053 95.029144 7.849 109.044785 0.778 111.044037 0.557 113.039703 37.978001 113.044327 0.327 123.0187 0.589 123.02404 100.0 123.026184 0.648 123.029015 1.121 123.031502 0.297 123.035233 32.333 123.044846 0.379 124.032341 0.24 149.708694 0.513 149.716431 0.584 149.717636 0.396 149.724396 0.324 165.062805 0.417 165.071136 74.000999 165.079346 0.532 165.087234 0.339 173.51947 0.387 173.522964 0.567 173.526337 0.305 173.528442 0.566 194.097763 0.363 238.022614 0.576 402.08728 0.721 420.097778 4.861 END IONS BEGIN IONS TITLE=CCMSLIB00010130344 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130344 SCANS=620 113.039581 2.08 123.023918 100.0 123.033974 3.199 123.044846 0.868 149.708694 1.176 149.717453 1.161 149.724396 0.744 165.071198 96.442001 165.087234 0.776 173.51947 0.887 173.528442 1.298 194.097763 0.831 238.022614 1.32 402.08728 1.651 420.097778 11.14 END IONS BEGIN IONS TITLE=CCMSLIB00010130345 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130345 SCANS=621 123.024078 2.085 149.708694 2.641 149.717453 2.608 149.724396 1.67 165.071213 100.0 165.087234 1.743 173.519241 1.824 194.097839 1.761 402.086456 3.594 420.097321 25.021 END IONS BEGIN IONS TITLE=CCMSLIB00010130346 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130346 SCANS=622 113.039581 2.08 123.023911 100.0 123.033974 3.199 123.044846 0.868 165.071182 29.629 173.52803 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010130347 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130347 SCANS=623 123.023994 8.802 165.071182 100.0 173.519684 0.919 173.529022 0.947 194.097702 0.862 238.022614 1.368 402.088104 1.712 420.09967 2.735 END IONS BEGIN IONS TITLE=CCMSLIB00010130348 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130348 SCANS=624 123.024078 2.085 149.717453 2.608 165.071198 100.0 194.097839 1.761 402.086456 3.594 420.096649 25.021 END IONS BEGIN IONS TITLE=CCMSLIB00010130349 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130349 SCANS=625 113.039581 2.08 123.023933 100.0 123.033859 3.199 123.044846 0.868 165.071213 29.629 173.529099 0.868 END IONS BEGIN IONS TITLE=CCMSLIB00010130350 PEPMASS=420.097 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=MCE-DRUG NAME=bromperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/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=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130350 SCANS=626 123.023964 8.802 165.071152 100.0 173.519684 0.919 194.097702 0.862 238.022614 1.368 402.088104 1.712 420.098969 2.735 END IONS BEGIN IONS TITLE=CCMSLIB00010130351 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130351 SCANS=627 41.038639 0.807 42.033859 0.102 43.017887 0.365 43.054245 0.265 44.049507 0.557 44.979416 2.138 50.015144 0.418 51.022968 11.1 52.030827 0.1 53.038624 2.023 55.017864 2.282 56.964706 0.208 57.057346 0.213 57.069763 0.337 62.01511 0.224 63.02293 2.066 65.038567 17.700001 65.040588 0.201 67.054214 3.597 69.033455 0.124 70.064964 0.322 70.994987 0.371 72.080704 8.706 74.015114 0.12 75.022888 0.123 76.030708 0.147 77.038559 10.556 78.046402 1.09 79.054214 6.968 81.033478 0.321 85.010628 0.269 88.075348 0.248 89.038551 0.733 91.054199 38.889 91.056877 0.548 93.069908 0.307 95.049133 12.399 95.052689 0.087 102.046379 0.504 103.054214 2.693 104.062057 1.957 105.033562 0.25 105.044731 1.821 105.069862 0.278 106.086235 0.372 107.049126 36.182999 107.052856 0.322 111.026291 9.625 111.028549 0.118 111.035416 0.193 115.054245 2.67 117.069855 2.364 119.049187 0.28 119.085526 10.311 119.087578 0.174 126.046371 0.697 127.054291 0.351 128.062057 2.548 129.06987 1.207 131.04921 9.592 131.051559 0.107 132.056992 12.81 145.064819 1.698 146.0728 0.114 147.073517 0.655 147.076996 0.095 147.080475 100.0 147.087357 0.641 147.091476 0.171 147.107666 0.362 149.70282 0.093 149.71022 0.223 149.714249 0.354 149.716949 0.393 149.723846 0.205 149.730591 0.099 155.06044 0.358 168.084564 0.236 170.083069 0.202 170.099945 5.257 173.518784 0.221 173.521973 0.172 173.524643 0.276 174.091888 0.095 218.154205 5.452 316.173218 18.035 316.32132 1.308 END IONS BEGIN IONS TITLE=CCMSLIB00010130352 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130352 SCANS=628 41.038498 0.704 43.017796 0.464 43.054203 0.595 44.049458 1.253 55.017708 0.778 56.964706 0.467 57.069763 0.758 67.05407 1.282 70.064964 0.724 72.080658 17.708 77.038544 0.488 79.05407 1.325 88.075348 0.559 91.05407 22.438999 95.048912 1.328 103.053795 0.51 105.069725 0.417 106.086235 0.838 107.049026 17.337999 111.02623 12.659 111.035416 0.434 117.069725 2.533 119.085449 19.825001 128.062088 0.847 129.069824 1.934 131.048874 0.41 132.056915 9.474 145.064758 2.356 147.08049 100.0 147.107666 0.814 168.084564 0.531 170.083069 0.454 170.099945 11.829 173.518784 0.498 173.524185 0.622 218.154297 7.783 316.173218 40.583 316.32132 2.944 END IONS BEGIN IONS TITLE=CCMSLIB00010130353 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130353 SCANS=629 41.038498 1.37 43.017796 0.903 43.054203 1.158 44.04945 2.439 55.017708 1.514 56.964706 0.909 57.069763 1.474 67.05407 2.493 70.064964 1.408 72.080589 20.295 77.038544 0.949 79.05407 2.579 88.075348 1.087 91.054062 43.659 95.048912 2.584 103.053795 0.992 105.069725 0.811 107.049019 33.734001 111.026161 24.629999 111.035416 0.844 117.069725 4.929 119.085434 38.573002 128.062088 1.648 129.069824 3.762 131.048874 0.797 132.056915 18.434 145.064758 4.584 147.080475 100.0 173.518784 0.968 END IONS BEGIN IONS TITLE=CCMSLIB00010130354 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130354 SCANS=630 44.049469 0.579 72.080681 17.708 91.054283 0.774 106.086235 0.838 107.049179 0.519 111.026283 11.529 119.085617 2.003 147.080521 100.0 147.107666 0.814 168.084564 0.531 170.099976 10.424 173.523682 0.505 218.154404 6.338 316.173492 8.089 316.321838 1.99 END IONS BEGIN IONS TITLE=CCMSLIB00010130355 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130355 SCANS=631 72.080711 16.951 111.026276 13.145 147.080475 100.0 170.083069 1.061 170.09993 27.615 173.524582 1.452 218.154205 18.17 316.173187 94.741997 316.320984 6.874 END IONS BEGIN IONS TITLE=CCMSLIB00010130356 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130356 SCANS=632 41.038498 1.37 43.017796 0.903 43.054203 1.158 44.04945 2.439 55.017708 1.514 56.964706 0.909 57.069763 1.474 67.054062 2.493 70.064964 1.408 72.080605 20.295 77.038544 0.949 79.05407 2.579 88.075348 1.087 91.054077 43.659 95.048912 2.584 103.053795 0.992 105.069725 0.811 107.049034 33.734001 111.026192 24.629999 111.035416 0.844 117.069771 4.929 119.085457 38.573002 128.062088 1.648 129.069809 3.762 131.048874 0.797 132.056915 18.434 145.064728 4.584 147.08049 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130357 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130357 SCANS=633 44.049469 0.579 72.080704 17.708 91.054283 0.774 106.086235 0.838 107.049179 0.519 111.026314 11.529 119.085632 2.003 147.080521 100.0 147.107666 0.814 168.084564 0.531 170.09996 10.424 173.523682 0.505 218.154358 6.338 316.17337 8.089 316.321899 1.99 END IONS BEGIN IONS TITLE=CCMSLIB00010130358 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130358 SCANS=634 72.080788 16.951 111.026375 13.145 147.080582 100.0 170.083069 1.061 170.100037 27.615 173.524582 1.452 218.154251 18.17 316.173187 94.741997 316.320984 6.874 END IONS BEGIN IONS TITLE=CCMSLIB00010130359 PEPMASS=209.092 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=MCE-DRUG NAME=L-kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130359 SCANS=635 41.038658 0.625 42.033901 0.257 43.017914 4.822 44.049583 0.786 46.028862 1.668 50.015186 1.206 51.022987 44.672001 53.002243 1.984 53.038643 2.608 54.033913 0.166 62.015057 0.269 62.018482 0.58 63.022953 1.95 65.038589 14.984 66.046394 0.243 67.054268 0.827 71.012718 1.971 74.023628 7.49 75.022942 0.685 77.038597 33.015999 77.040619 0.516 78.046425 0.493 88.039398 1.116 89.038574 3.717 90.046417 2.62 91.054237 37.286999 91.056786 0.533 92.049454 8.386 93.057365 1.544 94.065178 100.0 94.06781 1.286 95.049171 36.73 99.007751 8.699 101.038628 0.644 103.054413 0.238 104.049522 49.178001 104.053596 0.355 105.033546 2.496 105.044769 2.835 110.06012 0.505 116.049484 0.27 117.05735 6.749 118.065155 27.548 118.067284 0.374 118.070045 0.193 118.073105 0.37 119.049194 0.709 120.044479 15.875 122.06015 0.783 128.049545 6.548 129.044785 0.698 130.06517 0.175 132.044479 20.325001 136.075851 27.406 136.078171 0.187 136.081848 0.169 146.053345 0.417 146.06012 87.408997 146.062744 0.874 146.066559 0.744 146.068863 0.284 149.715485 0.662 149.717682 0.352 150.055161 22.556 150.057846 0.348 163.086929 6.643 164.070892 3.842 173.522614 0.269 174.055298 24.385 192.065903 38.862 209.092651 3.393 END IONS BEGIN IONS TITLE=CCMSLIB00010130360 PEPMASS=209.092 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=MCE-DRUG NAME=L-kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130360 SCANS=636 43.017872 6.337 44.049583 1.754 46.028862 3.723 53.002113 1.58 62.018482 1.294 65.03849 3.833 71.012573 2.736 74.023628 16.716 77.038513 1.565 88.039398 2.49 91.054123 37.398998 92.049377 18.716 94.065208 100.0 95.049026 12.54 99.007759 10.059 104.049515 8.828 105.033638 0.841 105.044731 2.249 110.060097 0.866 117.057343 7.286 118.065117 47.424999 118.073105 0.826 120.044472 35.428001 128.049515 5.25 132.044495 20.997999 136.075928 48.313999 146.060257 58.222 150.055237 29.535999 163.086929 14.825 164.070908 8.445 174.055359 31.08 192.065933 86.728996 209.092651 7.573 END IONS BEGIN IONS TITLE=CCMSLIB00010130361 PEPMASS=209.092 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=MCE-DRUG NAME=L-kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130361 SCANS=637 43.017826 12.771 44.049446 1.878 46.028728 3.481 53.002113 3.185 62.018356 1.654 65.03849 7.726 71.012573 5.514 74.023514 33.688999 77.038513 3.154 91.054123 75.372002 92.049377 37.717999 94.065018 90.946999 95.049026 25.273001 99.007622 11.144 104.049438 17.792 105.033638 1.695 105.044731 4.532 110.060097 1.745 117.057343 14.685 118.065079 95.577003 118.073105 1.666 120.044388 71.399002 128.049515 10.581 132.044495 42.318001 136.075623 3.746 146.060181 100.0 174.055252 2.08 END IONS BEGIN IONS TITLE=CCMSLIB00010130362 PEPMASS=209.092 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=MCE-DRUG NAME=L-kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130362 SCANS=638 43.018051 0.848 44.049637 1.539 46.028923 3.247 62.018536 1.339 74.023758 7.791 88.039436 2.578 94.065292 100.0 99.007896 5.67 104.049713 1.008 118.065407 2.566 120.044632 12.869 136.076019 41.870998 146.060364 44.988998 150.055313 26.851 163.086945 15.347 164.070984 8.743 174.055435 19.943001 192.065994 89.782997 209.092743 7.84 END IONS BEGIN IONS TITLE=CCMSLIB00010130363 PEPMASS=209.092 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=MCE-DRUG NAME=L-kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130363 SCANS=639 43.018002 1.169 44.049614 1.754 46.02887 3.723 62.018517 1.217 74.023697 12.369 88.039352 2.474 94.065216 100.0 99.007759 10.059 104.049698 2.752 118.065269 6.801 120.04451 20.507999 132.044464 2.144 136.075867 48.313999 146.060257 58.222 150.055161 29.535999 163.086884 8.499 164.070831 7.57 174.055313 31.08 192.065811 42.632 209.092239 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010130364 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130364 SCANS=640 42.033791 1.361 44.049416 100.0 44.05167 3.799 44.053974 0.939 79.021111 0.715 81.016968 0.53 91.054298 0.369 137.954315 0.398 139.95018 0.469 149.704178 0.164 149.710464 0.209 149.712555 0.26 149.715347 0.51 149.718887 0.289 149.728745 0.166 173.522705 0.27 175.953217 0.247 178.078079 0.836 179.086075 0.133 189.070068 0.175 190.077911 0.229 191.085678 0.676 193.962753 0.429 194.970001 0.232 199.955505 0.294 201.951584 0.328 202.078064 0.274 203.085815 1.283 204.093674 1.259 219.117172 2.802 262.159485 25.438 END IONS BEGIN IONS TITLE=CCMSLIB00010130365 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130365 SCANS=641 42.033791 1.361 44.049416 100.0 44.05167 3.799 44.053974 0.939 79.021111 0.715 81.016968 0.53 137.954315 0.398 139.95018 0.469 173.522293 0.264 175.953217 0.247 178.078369 0.283 193.962753 0.429 194.970001 0.232 199.955505 0.294 201.951584 0.328 204.093781 0.489 219.117249 1.655 262.159485 25.438 END IONS BEGIN IONS TITLE=CCMSLIB00010130366 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130366 SCANS=642 42.03381 1.475 44.049454 100.0 44.051674 3.004 44.053978 1.017 79.021111 0.775 81.016968 0.574 178.078369 0.307 204.093781 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010130367 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130367 SCANS=643 42.033813 0.987 44.049435 100.0 44.051685 3.377 44.053982 0.923 137.954498 0.398 139.95018 0.469 173.522293 0.264 175.953217 0.247 193.962753 0.429 219.117371 1.376 262.159912 2.999 END IONS BEGIN IONS TITLE=CCMSLIB00010130368 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130368 SCANS=644 42.033726 0.929 44.049339 100.0 44.051655 5.075 44.053967 0.977 137.954025 0.323 194.970001 0.31 199.955505 0.392 201.951584 0.438 219.117157 2.211 262.159424 33.981998 END IONS BEGIN IONS TITLE=CCMSLIB00010130369 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130369 SCANS=645 42.03381 1.475 44.049454 100.0 44.051674 3.004 44.052853 2.121 44.053978 1.017 44.055317 0.435 79.021111 0.775 81.016968 0.574 178.078369 0.307 204.093781 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010130370 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130370 SCANS=646 42.033813 0.987 44.049435 100.0 44.051685 3.377 44.052765 2.378 44.053982 0.923 44.055313 0.443 137.954498 0.398 139.95018 0.469 173.522293 0.264 175.953217 0.247 193.962753 0.429 219.117371 1.376 262.159912 2.999 END IONS BEGIN IONS TITLE=CCMSLIB00010130371 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130371 SCANS=647 42.033726 0.929 44.049335 100.0 44.051655 5.075 44.05265 3.001 44.053967 0.977 137.954025 0.323 194.970001 0.31 199.955505 0.392 201.951584 0.438 219.117157 2.211 262.159424 33.981998 END IONS BEGIN IONS TITLE=CCMSLIB00010130372 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130372 SCANS=648 42.033958 5.414 44.04966 0.302 45.987244 0.336 46.995071 1.158 48.262569 0.121 56.049572 0.454 57.934811 0.28 58.06522 4.699 58.932671 1.0 61.010723 0.735 62.01852 4.399 63.022934 0.708 65.038605 0.93 67.76548 0.216 69.057533 0.207 76.030785 0.133 77.038597 0.484 79.054276 1.449 80.049484 0.391 82.065186 0.38 84.080734 23.462 84.086143 0.456 85.075981 1.299 87.022911 0.748 88.018188 0.226 88.030792 0.279 89.038567 0.548 90.904724 0.503 91.054321 0.491 92.025703 0.179 92.062088 0.277 92.903671 0.258 93.033539 0.191 93.901512 6.111 95.049202 0.802 99.091591 0.509 104.025742 0.175 104.049538 3.237 106.065193 1.155 107.049248 0.382 108.04464 0.136 111.022942 0.202 111.044151 0.131 111.912125 0.203 112.018173 0.179 113.038589 0.301 114.033859 0.682 114.046455 0.575 116.049583 0.128 117.057411 0.374 118.065216 4.309 119.073112 1.951 119.91748 0.151 120.044418 0.197 120.915329 0.318 125.986778 0.329 128.062088 0.113 134.060135 0.223 137.038635 2.781 137.92804 0.252 137.986755 0.142 138.033859 0.612 138.046478 5.667 138.925919 0.844 139.041794 0.334 139.054306 0.919 139.933731 0.13 140.049576 0.422 149.015366 0.425 149.038788 0.125 149.713531 0.213 149.71608 0.716 149.718475 0.143 149.72171 0.351 150.046539 0.487 151.054382 0.473 152.049805 0.131 152.062134 1.403 153.057251 0.132 153.06987 0.184 154.005493 0.369 156.057068 0.544 156.892059 1.538 157.052322 0.444 161.038666 0.312 162.046555 0.285 163.041611 0.149 163.054382 1.214 164.026123 0.347 164.049622 16.746 164.062271 0.344 165.05748 2.013 165.070084 0.144 166.041534 0.288 166.065353 0.46 167.036636 0.122 167.073242 0.919 168.057236 0.133 169.065033 0.656 170.060287 0.194 170.917877 0.213 171.91568 6.519 173.015533 1.772 173.521622 0.117 173.523514 0.379 173.526321 0.176 174.010818 0.738 174.902863 1.193 175.041748 0.129 177.057541 0.801 178.065414 0.728 179.060654 0.372 179.073242 0.365 180.05722 0.228 180.068451 0.825 180.081039 1.907 181.065094 0.179 181.076279 0.169 181.089081 0.755 183.06813 0.336 187.04216 0.118 188.049652 0.594 189.05751 0.282 189.9263 5.714 189.931412 0.131 190.065338 2.754 191.060608 0.276 191.073364 0.972 192.044785 0.647 192.068359 0.494 192.080948 0.218 193.03624 0.153 193.039139 0.147 193.042114 0.457 193.044113 0.308 193.05249 68.757004 193.060745 0.364 193.06282 0.52 193.065643 0.147 193.076218 0.591 193.08876 0.355 194.060425 0.29 196.076141 0.107 199.031219 0.171 200.026474 10.057 201.010391 0.144 201.034286 0.697 205.076309 0.275 206.084259 1.063 207.068069 0.171 207.07164 0.217 207.092133 2.808 207.937012 0.931 208.063522 0.119 208.075943 0.249 208.099976 2.939 209.084198 0.679 210.055344 2.079 214.042191 0.314 215.037476 0.38 216.021484 0.216 216.045456 0.154 216.05777 0.179 217.076324 0.138 218.037186 0.42 219.068146 0.365 220.050919 1.042 220.074966 0.232 221.071838 0.287 227.01384 0.199 227.037155 0.129 227.049789 0.132 228.02153 9.802 228.045288 0.179 229.029495 0.393 230.037277 0.759 233.107742 0.239 234.079178 0.241 235.087067 5.483 236.094925 0.715 241.053146 0.45 242.060989 0.734 243.068878 0.607 244.052917 0.77 245.048721 0.281 246.032074 3.567 249.930054 2.52 253.053284 0.373 254.024307 0.32 254.035919 0.664 256.040009 0.13 261.102753 0.445 267.941559 0.302 269.048523 0.502 270.995514 0.383 271.036041 0.164 271.046417 0.581 271.049866 0.651 271.057495 0.182 271.063721 100.0 271.077515 0.382 271.080933 0.731 271.085602 0.283 271.133362 0.499 282.056183 0.415 297.079468 5.861 328.085205 0.269 328.122162 28.983 END IONS BEGIN IONS TITLE=CCMSLIB00010130373 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130373 SCANS=649 42.033958 7.351 44.049679 0.41 46.99511 0.344 56.049572 0.616 58.06522 6.38 61.010765 0.709 62.018574 3.324 65.038666 0.541 69.057533 0.281 79.054314 0.593 82.065186 0.517 84.080734 31.855 84.086143 0.619 85.075981 1.764 91.054428 0.297 99.091591 0.691 104.049576 1.633 106.065193 1.139 118.065262 2.423 119.073158 2.649 149.72171 0.477 154.005463 0.501 156.892044 0.464 164.025864 0.425 164.04982 2.216 167.07338 0.518 171.915741 2.775 173.015671 0.31 173.523941 0.515 174.902939 1.62 180.081375 0.625 181.08934 0.536 189.926331 7.212 191.074387 0.338 192.045288 0.356 193.052612 34.167 200.026611 4.183 201.034027 0.441 206.084229 0.658 207.07164 0.294 207.092255 1.885 207.937012 1.264 208.100037 2.535 209.084457 0.776 210.055405 1.633 218.037445 0.292 219.068115 0.495 220.050919 0.971 220.074249 0.315 221.072281 0.289 228.021606 11.696 230.037354 1.031 233.107346 0.324 235.087204 3.598 236.094971 0.97 242.06102 0.469 243.068939 0.825 244.053024 1.046 245.048721 0.381 246.032089 4.842 249.930054 3.422 253.053513 0.346 254.034851 0.902 261.102753 0.605 267.941559 0.411 269.048737 0.682 270.995514 0.52 271.063873 100.0 271.133362 0.677 282.056213 0.564 297.079834 5.776 328.085205 0.365 328.122162 39.351002 END IONS BEGIN IONS TITLE=CCMSLIB00010130374 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130374 SCANS=650 42.03397 16.158001 44.049679 0.901 46.99511 0.757 56.049572 1.354 58.065239 14.024 61.010765 1.558 62.018574 7.306 65.038666 1.19 69.057533 0.618 79.054314 1.304 82.065186 1.135 84.080864 29.333 85.076149 1.797 91.054428 0.654 104.049576 3.59 106.065193 2.503 118.065262 5.326 119.073158 5.822 154.005463 1.1 156.892044 1.019 164.025864 0.933 164.04982 4.871 167.07338 1.138 171.915833 2.475 173.015671 0.681 173.523941 1.131 174.902939 3.56 180.081375 1.374 181.08934 1.178 189.926453 5.526 191.074387 0.744 192.045288 0.783 193.052612 75.105003 200.026611 9.195 201.034027 0.97 206.084229 1.447 207.07164 0.646 207.092255 4.143 208.100037 5.572 209.084457 1.705 210.055405 3.589 218.037445 0.643 219.068115 1.089 220.050919 2.134 220.074249 0.693 221.072281 0.634 228.021622 25.709999 230.037567 2.266 233.107346 0.713 235.087204 7.908 236.094971 2.133 242.06102 1.032 243.068939 1.813 244.053024 2.299 246.032089 10.644 253.053513 0.762 254.034851 1.983 261.102753 1.329 269.048737 1.498 271.063904 100.0 282.056213 1.24 297.079895 8.943 END IONS BEGIN IONS TITLE=CCMSLIB00010130375 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130375 SCANS=651 42.033909 1.406 58.065132 1.247 84.080719 31.855 84.086143 0.619 85.075935 1.764 99.09153 0.691 171.915695 2.775 189.926208 7.212 207.937408 0.526 228.021164 0.482 230.036652 0.322 249.929123 0.68 270.995514 0.52 271.06369 100.0 271.133362 0.677 297.07962 5.776 328.121368 9.903 END IONS BEGIN IONS TITLE=CCMSLIB00010130376 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130376 SCANS=652 84.08065 33.875 85.075928 2.392 99.091713 0.697 149.72171 0.921 189.926453 8.003 207.936844 2.441 245.048721 0.736 249.930237 6.608 267.941559 0.793 271.064178 100.0 297.080383 3.534 328.085205 0.705 328.122345 75.990997 END IONS BEGIN IONS TITLE=CCMSLIB00010130377 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130377 SCANS=653 41.038677 0.44 42.033855 0.371 43.017914 0.363 44.049477 4.425 50.01519 0.372 51.022999 11.195 53.038654 0.722 54.033867 0.553 55.017902 3.463 63.022968 0.767 64.0308 0.308 65.038597 28.518 66.046417 2.13 67.041649 0.427 67.054237 0.444 70.064972 2.853 77.038597 14.131 78.033936 0.263 78.046432 5.536 79.054245 9.204 79.980141 0.23 89.038597 5.796 90.046432 10.571 91.054237 31.961 91.05677 0.375 92.049492 12.616 92.06205 0.317 93.033524 2.142 93.057396 0.54 93.07 0.257 94.041351 2.81 95.049156 7.843 96.044373 0.334 102.046463 0.394 103.054253 6.907 104.049477 8.274 104.062065 5.641 105.033508 8.531 105.044769 1.021 105.057381 0.341 105.069916 31.951 106.065186 0.325 107.049179 4.588 108.057022 0.667 110.060135 0.485 111.044075 0.31 115.051956 0.271 115.05426 15.135 116.062057 5.312 117.069885 27.836 117.071991 0.355 118.041321 0.328 118.077721 0.632 119.049103 2.488 119.085587 2.609 120.041931 0.253 120.044426 37.785 120.046623 0.494 121.052284 0.477 121.064835 13.064 122.036278 1.98 128.062134 0.537 129.069992 0.274 131.04921 4.054 132.057037 4.668 133.064835 21.455999 134.072617 1.923 135.080505 1.253 136.075745 0.486 137.059677 1.164 138.054977 0.77 145.06485 0.49 145.07608 0.651 147.080505 63.719002 147.083221 0.786 147.085876 0.562 147.091751 0.403 148.075806 0.445 148.081345 0.564 148.088303 95.718002 148.095261 0.701 148.098831 1.248 149.096161 0.75 149.713242 0.267 149.715988 1.394 149.717712 0.878 151.02124 0.61 160.075867 0.385 163.075531 0.513 164.107162 0.61 168.011505 8.468 168.995575 4.507 171.011292 0.576 173.519135 0.525 173.522797 0.949 173.525467 1.022 173.532303 0.636 174.091278 0.377 182.117859 2.172 185.026901 1.915 186.022171 6.3 190.123215 0.978 200.037827 79.897003 200.046448 0.39 200.048553 0.424 206.11821 1.018 208.133957 0.964 211.04306 0.904 228.015625 0.738 228.049225 1.203 228.055847 0.439 228.069351 100.0 228.082489 0.455 229.053436 0.253 271.111725 32.710999 409.116211 0.548 409.180145 12.853 END IONS BEGIN IONS TITLE=CCMSLIB00010130378 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130378 SCANS=654 42.03381 0.371 44.049416 4.425 70.064873 2.853 79.054321 0.464 90.046295 0.469 91.053986 6.874 92.049217 0.562 95.04895 0.562 104.049248 1.732 105.033302 0.87 105.069618 2.17 107.049141 0.561 115.054031 2.88 116.061874 2.344 117.069702 10.782 119.048798 1.655 119.085602 1.569 120.044258 11.228 121.064651 1.917 132.056641 0.376 133.064667 6.136 134.072418 1.137 135.080521 1.019 136.07576 0.484 137.059677 1.164 145.075897 0.651 147.080444 22.385 147.091751 0.403 148.088196 69.622002 148.098831 1.248 151.021057 0.59 160.075867 0.385 168.011383 4.555 168.995514 2.547 171.011292 0.576 173.519135 0.525 173.522385 0.949 173.526215 1.022 173.532303 0.636 174.091278 0.377 182.117889 2.172 185.026901 1.915 186.022156 5.674 190.123535 0.978 200.037903 57.300999 206.118439 1.018 208.133957 0.964 211.043671 0.56 228.015625 0.738 228.049225 1.203 228.069519 100.0 271.111969 32.710999 409.116211 0.548 409.180145 12.853 END IONS BEGIN IONS TITLE=CCMSLIB00010130379 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130379 SCANS=655 42.03381 0.533 44.049362 6.356 70.064865 4.097 79.054321 0.666 90.046295 0.674 91.053986 9.873 92.049217 0.808 95.04895 0.808 104.049248 2.488 105.033302 1.25 105.069618 3.116 107.049141 0.806 115.054031 4.136 116.061874 3.367 117.069702 15.487 119.048798 2.377 119.085556 2.254 120.044258 16.128 121.064651 2.753 132.056641 0.54 133.064667 8.813 134.072418 1.633 135.080521 1.464 136.07576 0.696 137.059525 1.672 145.075897 0.936 147.080429 32.152 147.091751 0.579 148.08815 100.0 148.098831 1.793 151.021057 0.847 160.075867 0.553 168.011383 6.543 168.995514 3.658 171.011292 0.828 173.519135 0.754 174.091278 0.541 185.026794 1.413 186.022156 8.15 200.037842 82.303001 208.133713 0.548 228.069519 8.244 END IONS BEGIN IONS TITLE=CCMSLIB00010130380 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130380 SCANS=656 44.04945 3.284 70.064896 0.658 119.085716 0.567 137.05986 0.923 147.080811 0.751 148.088318 17.599001 173.522385 0.949 173.531921 0.551 182.117935 2.172 185.027054 1.915 190.123535 0.978 200.03804 21.257 206.118439 1.018 208.134064 0.964 211.043671 0.56 228.015625 0.738 228.049225 1.203 228.069565 100.0 271.112183 25.419001 409.181213 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010130381 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130381 SCANS=657 44.049541 2.648 148.08847 5.123 173.526215 2.482 173.532623 1.545 182.117844 4.838 185.026611 1.481 200.038055 7.155 228.069427 100.0 271.111816 79.438004 409.116211 1.331 409.180023 31.214001 END IONS BEGIN IONS TITLE=CCMSLIB00010130382 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130382 SCANS=658 42.03381 0.533 44.049362 6.356 70.064865 4.097 79.054321 0.666 90.046295 0.674 91.053986 9.873 92.049217 0.808 95.04895 0.808 104.049248 2.488 105.033302 1.25 105.069618 3.116 107.049141 0.806 115.054031 4.136 116.061874 3.367 117.069687 15.487 119.048798 2.377 119.085556 2.254 120.044258 16.128 121.064651 2.753 132.056641 0.54 133.064667 8.813 134.072418 1.633 135.080521 1.464 136.07576 0.696 137.059525 1.672 145.075897 0.936 147.080429 32.152 147.091751 0.579 148.08815 100.0 148.098831 1.793 151.021057 0.847 160.075867 0.553 168.011383 6.543 168.995514 3.658 171.011292 0.828 173.519135 0.754 174.091278 0.541 185.026794 1.413 186.022156 8.15 200.037842 82.303001 208.133713 0.548 228.069519 8.244 END IONS BEGIN IONS TITLE=CCMSLIB00010130383 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130383 SCANS=659 44.04945 3.284 70.064896 0.658 119.085716 0.567 137.05986 0.923 147.080811 0.751 148.088318 17.599001 173.531921 0.551 182.117935 2.172 185.027054 1.915 190.123535 0.978 200.03804 21.257 206.118439 1.018 208.134064 0.964 211.043671 0.56 228.015625 0.738 228.049225 1.203 228.069565 100.0 271.112183 25.419001 409.181213 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010130384 PEPMASS=409.179 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=MCE-DRUG NAME=TAMSULOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1 INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 INCHIAUX=DRHKJLXJIQTDTD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130384 SCANS=660 44.049541 2.648 148.08847 5.123 173.532623 1.545 182.117844 4.838 185.026611 1.481 200.038055 7.155 228.069427 100.0 271.111786 79.438004 409.116211 1.331 409.179901 31.214001 END IONS BEGIN IONS TITLE=CCMSLIB00010130385 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130385 SCANS=661 41.038666 5.703 42.03392 4.063 44.049568 0.824 52.030785 0.365 53.038635 0.657 54.033878 5.366 55.054268 3.282 56.013142 3.5 56.049534 6.631 57.057365 2.09 58.028835 0.403 65.038589 2.463 67.041656 2.41 67.054207 17.099001 68.049477 5.444 69.057304 1.542 69.069878 2.292 70.065125 2.247 79.041702 0.556 79.054245 1.06 80.049492 0.771 81.05732 0.884 81.069916 0.523 82.028748 2.9 82.065132 3.513 83.072952 1.087 84.080727 11.505 86.096184 3.058 94.06514 5.964 95.085594 0.645 96.080803 28.68 98.096436 22.416 99.055367 0.413 108.080818 0.543 109.088623 0.691 110.060005 7.746 110.096481 3.43 111.104294 13.037 112.075676 2.214 122.096466 1.167 124.112106 100.0 124.114372 1.494 124.117386 0.943 149.715637 1.64 150.127838 2.544 167.118088 63.056 167.12645 0.383 173.515167 0.995 173.518494 1.729 173.522614 1.86 173.525589 1.864 173.527054 0.515 190.06546 0.721 194.084122 0.561 195.149429 22.974001 201.057709 0.659 202.065445 0.831 203.073013 0.485 204.081009 1.172 205.07634 0.552 316.121552 1.036 331.146057 1.267 587.287659 3.522 END IONS BEGIN IONS TITLE=CCMSLIB00010130386 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130386 SCANS=662 55.0541 4.748 67.054016 23.455999 82.065063 5.812 84.080566 42.028 86.096184 17.124001 98.096237 13.847 110.059891 38.970001 112.07547 5.482 124.111984 100.0 167.118149 72.933998 173.515167 5.572 173.518494 9.682 173.525925 10.244 195.149521 26.589001 316.121552 5.802 331.146057 7.096 587.287659 19.725 END IONS BEGIN IONS TITLE=CCMSLIB00010130387 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130387 SCANS=663 55.0541 7.337 67.054047 36.245998 84.080574 64.945 86.096169 23.875 98.096283 13.138 110.059929 35.014 124.111992 83.710999 167.118195 100.0 173.515167 8.611 173.52562 15.83 316.121552 8.965 331.146423 10.015 END IONS BEGIN IONS TITLE=CCMSLIB00010130388 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130388 SCANS=664 173.518585 43.685001 173.526245 50.41 587.287659 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130389 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130389 SCANS=665 67.053978 16.68 82.065063 5.812 84.080544 28.339001 86.096191 17.124001 98.096207 13.847 110.059875 38.970001 112.07547 5.482 124.111984 100.0 167.118118 72.933998 173.518402 9.682 195.149521 26.589001 331.145752 7.096 END IONS BEGIN IONS TITLE=CCMSLIB00010130390 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130390 SCANS=666 67.054085 41.123001 84.080597 61.785 86.096161 23.642 98.096436 11.088 110.059921 29.868 124.111992 90.624001 167.118149 100.0 173.515167 12.073 331.146149 12.242 END IONS BEGIN IONS TITLE=CCMSLIB00010130392 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130392 SCANS=668 67.054016 17.132999 84.08062 33.159 86.096245 18.601 98.096214 12.949 110.059914 43.112999 124.112038 100.0 167.118195 60.209 173.517349 9.759 195.149536 21.833 331.145691 8.29 END IONS BEGIN IONS TITLE=CCMSLIB00010130393 PEPMASS=284.122 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=MCE-DRUG NAME=Methylene Blue cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2 INCHI=InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 INCHIAUX=RBTBFTRPCNLSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130393 SCANS=669 42.033951 0.353 44.979435 0.412 51.940098 0.302 61.010536 0.509 62.018394 0.401 67.022858 0.213 68.979362 0.68 69.057373 0.259 78.013367 0.274 94.995064 0.142 106.065208 0.223 109.01078 0.151 119.07309 0.453 125.038719 0.141 126.04644 0.402 127.041695 0.23 127.054436 0.134 128.049515 0.276 136.039017 0.618 138.046448 0.181 139.054337 0.684 140.049591 0.555 145.010712 0.179 145.06488 0.27 146.01857 0.213 146.06012 0.249 149.71051 0.36 149.713333 0.178 149.715897 0.772 149.717941 0.284 151.041748 0.336 152.049622 0.899 153.057404 2.77 154.065231 2.48 155.060562 0.244 164.049652 1.332 165.0448 0.232 165.057556 0.567 166.065399 0.847 167.073166 1.182 169.010864 0.738 170.006073 0.181 170.018738 0.602 170.060242 0.869 171.014053 0.145 171.02652 1.117 172.021729 0.296 173.029739 0.196 173.519714 0.3 173.521942 0.24 173.523972 0.327 173.526474 0.159 178.05304 0.198 179.060669 1.571 180.056015 0.142 180.068451 0.579 181.076309 0.5 183.013916 0.139 184.021805 0.166 184.075928 0.316 185.029602 0.389 186.037628 0.196 191.060623 1.104 192.068436 4.072 192.962463 0.286 193.076309 0.764 193.969498 0.392 194.084137 0.426 195.013992 0.435 196.021805 7.902 197.029617 6.749 198.037445 3.417 199.045288 1.381 200.053101 0.639 205.969162 0.358 206.084137 0.293 208.087204 0.173 208.100021 0.194 209.107651 0.928 210.02507 0.17 210.037491 0.458 211.032715 0.246 211.045258 0.282 212.040619 0.627 212.053131 0.252 213.04837 0.207 214.032562 0.13 217.063385 0.136 218.071716 0.218 219.079376 0.271 220.087311 0.522 221.095108 0.469 222.025101 0.562 223.032867 3.985 223.981308 0.307 224.040649 17.48 225.041748 0.169 225.048462 17.899 226.056244 2.443 227.064148 0.631 228.072052 0.376 234.102905 0.412 235.110794 0.337 236.02832 0.128 236.118591 1.2 238.043793 0.434 238.056259 0.25 239.064087 5.257 240.07193 13.112 241.079712 20.025999 242.087891 0.536 243.05899 0.434 250.043686 0.476 251.051453 0.694 252.043808 0.222 252.059296 37.423 252.074692 0.275 253.067139 5.496 254.075043 4.093 256.030396 0.456 266.074921 0.388 267.082886 0.429 268.02356 0.416 268.073547 0.713 268.076996 0.52 268.090729 100.0 268.104156 0.43 268.107574 0.557 268.112671 0.288 269.098633 5.966 272.062347 2.29 284.085663 0.304 284.121979 44.66 END IONS BEGIN IONS TITLE=CCMSLIB00010130394 PEPMASS=284.122 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=MCE-DRUG NAME=Methylene Blue cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2 INCHI=InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 INCHIAUX=RBTBFTRPCNLSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130394 SCANS=670 51.940098 0.604 61.010536 1.018 62.018394 0.802 78.013367 0.547 136.039017 1.235 149.71051 0.719 173.519714 0.6 173.524231 0.62 192.962463 0.571 193.969498 0.784 197.029343 0.745 198.037537 0.594 199.04512 0.662 200.053375 0.742 205.969162 0.715 223.981308 0.613 225.048874 2.081 226.056107 0.774 227.064545 1.171 228.072052 0.752 236.118958 0.721 239.064194 2.487 240.07225 17.052 241.080063 15.926 242.088684 0.603 252.060165 0.857 253.068985 0.712 254.075439 4.265 268.02356 0.831 268.091187 100.0 269.09906 8.288 272.062347 4.578 284.085663 0.607 284.121979 89.265999 END IONS BEGIN IONS TITLE=CCMSLIB00010130395 PEPMASS=284.122 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=MCE-DRUG NAME=Methylene Blue cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2 INCHI=InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 INCHIAUX=RBTBFTRPCNLSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130395 SCANS=671 173.519714 0.672 193.969498 0.878 205.969162 0.801 223.981308 0.687 268.092804 0.676 284.121887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130396 PEPMASS=284.122 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=MCE-DRUG NAME=Methylene Blue cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2 INCHI=InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 INCHIAUX=RBTBFTRPCNLSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130396 SCANS=672 51.940098 0.604 61.010536 1.018 62.018394 0.802 78.013367 0.547 136.039017 1.235 149.71051 0.719 173.524231 0.62 192.962463 0.571 197.029343 0.745 198.037537 0.594 199.04512 0.662 200.053375 0.742 225.048874 2.081 226.056107 0.774 227.064545 1.171 228.072052 0.752 236.118958 0.721 239.064194 2.487 240.07225 17.052 241.080063 15.926 242.088684 0.603 252.060165 0.857 253.068985 0.712 254.075439 4.265 268.02356 0.831 268.091187 100.0 269.09906 8.288 272.062347 4.578 284.085663 0.607 284.122681 13.589 END IONS BEGIN IONS TITLE=CCMSLIB00010130397 PEPMASS=284.122 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=MCE-DRUG NAME=Methylene Blue cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2 INCHI=InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 INCHIAUX=RBTBFTRPCNLSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130397 SCANS=673 51.940071 0.534 61.010551 1.018 62.018394 0.802 78.013367 0.547 149.71051 0.719 192.962463 0.571 197.029343 0.745 199.04512 0.662 200.053375 0.742 225.048965 2.081 226.056107 0.774 227.064651 1.171 228.072052 0.752 236.118958 0.721 239.064148 2.487 240.07222 17.052 241.080032 15.926 242.088684 0.603 252.060165 0.857 253.068985 0.712 254.075333 4.265 268.02356 0.831 268.091156 100.0 269.099091 8.288 272.062317 4.578 284.085663 0.607 284.12262 13.589 END IONS BEGIN IONS TITLE=CCMSLIB00010130398 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130398 SCANS=674 43.582916 0.812 43.585228 0.865 51.023014 2.985 53.038651 1.162 67.054298 0.801 77.038658 1.665 78.033875 8.661 79.041718 1.013 79.054306 1.61 80.049561 1.018 81.069946 1.621 91.054321 2.879 92.049561 2.381 93.057373 2.014 93.069962 0.871 94.065208 1.641 95.049171 1.208 96.044441 6.235 102.046585 0.412 103.054268 1.232 104.049568 1.748 105.07 2.943 106.065254 2.931 107.08564 0.53 115.054337 1.763 116.062119 0.452 117.057404 3.905 117.07 1.71 118.065247 3.265 119.085716 0.656 120.080978 1.114 126.046677 0.568 127.054367 1.481 128.049652 0.656 128.06218 14.438 129.069992 3.398 130.065231 7.267 130.077835 1.5 131.07312 3.438 131.085739 1.463 132.080917 1.612 139.054367 3.932 140.049591 1.002 140.062241 0.768 141.057465 0.798 141.070084 3.114 142.065308 1.87 142.077911 0.695 143.073105 6.948 143.085724 16.531 144.080963 10.848 145.064972 3.602 145.088806 1.228 145.101349 7.758 146.09668 0.953 149.023087 3.508 149.700806 0.483 149.709366 0.534 149.712494 1.606 149.715622 2.722 149.71817 1.727 149.721252 0.851 150.026306 1.578 150.046555 0.711 152.062195 2.307 153.070084 2.876 154.065292 5.3 155.060532 1.351 155.07309 1.425 155.085693 1.446 156.080933 71.167 157.088699 11.81 157.101349 1.274 158.096588 27.725 159.104401 9.996 159.116959 0.547 160.112335 1.316 163.054474 1.23 164.062439 0.513 165.070129 2.357 166.065369 2.992 167.073196 5.388 167.085876 0.456 168.0811 3.179 169.088898 3.024 169.101425 0.551 170.096634 13.476 171.104279 0.914 172.112274 2.471 173.517685 1.074 173.521378 1.329 173.524292 1.388 173.527145 1.344 179.08609 0.928 180.081223 0.851 181.088943 1.067 181.101654 0.454 182.096817 4.141 183.104614 1.014 184.112213 2.431 186.128082 0.652 193.089066 0.493 194.096725 1.826 195.117325 0.401 196.112396 6.754 197.119858 2.928 206.096939 0.529 208.112534 1.014 210.128281 1.35 212.143845 3.907 222.128189 0.456 246.12825 0.436 272.144165 0.597 286.159607 0.531 300.175323 4.233 301.182892 0.662 302.190796 17.514 314.191132 1.06 315.198761 0.41 316.206573 53.923 317.214233 4.634 332.214447 0.671 332.23761 100.0 332.249695 0.556 392.259033 46.202 END IONS BEGIN IONS TITLE=CCMSLIB00010130399 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130399 SCANS=675 43.582916 1.185 43.585228 1.262 143.072693 1.84 144.080521 1.289 149.023087 5.12 150.026306 2.303 156.080551 9.127 157.088318 10.473 158.096039 6.198 159.103928 1.517 170.096298 6.915 171.104034 1.335 172.112 2.517 173.517685 1.567 173.52124 1.94 173.525085 1.753 173.527863 1.962 184.111862 1.692 196.11235 2.314 197.119781 4.273 212.143906 2.185 302.19104 8.291 316.206512 10.023 317.213989 4.469 332.237701 100.0 392.259033 67.439003 END IONS BEGIN IONS TITLE=CCMSLIB00010130400 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130400 SCANS=676 143.072693 1.84 144.080521 1.289 149.023071 5.12 150.026169 2.303 156.080551 9.127 157.088318 10.473 158.096039 6.198 159.103928 1.517 170.096298 6.915 171.104034 1.335 172.112 2.517 173.517685 1.567 173.52124 1.94 173.527863 1.962 184.111862 1.692 196.11235 2.314 197.119781 4.273 212.143906 2.185 302.19104 8.291 316.206512 10.023 317.213989 4.469 332.237732 100.0 392.259888 3.256 END IONS BEGIN IONS TITLE=CCMSLIB00010130401 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130401 SCANS=677 43.582916 1.758 43.585228 1.871 149.023087 7.326 150.026474 2.793 173.525085 2.6 332.234711 1.921 392.259003 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130402 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130402 SCANS=678 156.080368 7.631 157.088257 7.908 158.095825 4.739 170.0961 5.53 173.527863 2.938 197.119843 2.771 302.191132 8.605 316.20636 9.28 317.213104 4.125 332.237579 100.0 392.26178 1.947 END IONS BEGIN IONS TITLE=CCMSLIB00010130403 PEPMASS=392.258 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=MCE-DRUG NAME=Abiraterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 INCHIAUX=UVIQSJCZCSLXRZ-UBUQANBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130403 SCANS=679 43.582916 1.758 332.234711 1.921 392.258942 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130404 PEPMASS=611.197 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=MCE-DRUG NAME=hesperidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130404 SCANS=680 41.038757 0.481 43.017933 2.542 55.017899 0.874 57.033504 5.731 65.03862 0.964 67.017876 13.302 68.997139 8.424 69.03347 5.263 71.049034 25.927999 81.033501 1.371 83.012817 1.801 83.04908 0.982 85.028229 20.622999 89.038628 16.813999 91.054306 2.314 93.033546 1.259 95.049377 0.532 97.028465 3.18 106.041382 0.737 111.007782 1.536 111.044243 0.512 117.033592 11.549 119.049294 0.511 122.036346 0.785 123.044151 1.561 125.02343 1.908 125.059868 0.936 129.018372 0.725 129.054291 14.554 134.036377 3.703 135.044083 2.294 136.052094 0.782 137.023514 0.522 137.059845 3.475 145.028473 5.275 147.064865 3.599 149.059845 7.73 149.701019 0.495 149.709488 1.031 149.715744 3.214 149.717651 1.5 149.724106 0.779 151.039139 1.316 151.075562 2.716 153.018326 100.0 153.022171 0.669 153.025543 0.555 153.054779 0.821 163.039139 8.177 165.018463 1.341 171.028976 15.248 173.515854 1.2 173.51857 1.838 173.522888 2.488 173.52655 1.032 173.533707 1.073 177.018356 0.934 177.05484 38.456001 179.034103 8.313 183.028442 1.172 191.034134 1.185 195.028793 4.416 201.055008 1.023 203.034256 1.131 219.028961 1.233 219.065704 0.522 245.044022 1.221 263.055267 2.492 281.065674 2.285 285.076447 1.175 303.086884 44.771999 345.096954 2.313 413.124939 2.047 431.137512 1.214 449.145325 1.444 465.138336 1.576 END IONS BEGIN IONS TITLE=CCMSLIB00010130405 PEPMASS=611.197 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=MCE-DRUG NAME=hesperidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130405 SCANS=681 57.033489 12.799 67.017967 2.502 69.033257 3.577 71.048973 57.91 83.04908 2.194 85.028168 46.062 117.033699 2.11 129.054291 32.507 135.043961 4.393 137.05986 2.89 145.028305 4.322 147.064865 8.039 149.059677 4.49 149.717285 2.383 151.039062 2.048 153.018234 83.003998 163.038986 8.639 165.018463 2.996 171.028946 34.057999 173.515854 2.68 173.51857 4.105 173.522568 5.556 173.533707 2.397 177.018356 2.086 177.054749 71.553001 179.033981 11.773 183.028442 2.617 191.034134 2.647 195.028793 9.864 203.034256 2.527 219.028961 2.754 245.044022 2.726 263.055267 5.566 281.065674 5.104 303.086823 100.0 345.096954 5.166 413.124939 4.573 431.137512 2.712 449.145325 3.226 465.138336 3.52 END IONS BEGIN IONS TITLE=CCMSLIB00010130406 PEPMASS=611.197 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=MCE-DRUG NAME=hesperidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130406 SCANS=682 57.033543 15.42 67.017967 3.015 69.033401 4.309 71.04911 69.766998 83.04908 2.643 85.028374 55.493 117.033699 2.542 135.043961 5.292 137.05986 3.482 145.028305 5.206 149.059677 5.41 151.039062 2.468 153.018234 100.0 163.038986 10.408 165.018463 3.61 171.028946 41.030998 173.522568 6.694 177.018356 2.513 177.054749 86.203003 179.033981 14.184 183.028442 3.153 191.034134 3.189 195.028946 11.884 203.034256 3.044 219.02858 3.318 245.044022 3.285 303.086456 7.302 END IONS BEGIN IONS TITLE=CCMSLIB00010130407 PEPMASS=611.197 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=MCE-DRUG NAME=hesperidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130407 SCANS=683 71.048828 15.675 85.028053 34.200001 129.054321 28.046 147.065002 8.039 173.515854 2.68 173.533707 2.397 263.056152 2.615 281.065704 4.41 303.086853 100.0 345.097839 5.166 413.124512 4.573 431.137512 2.712 449.145325 3.226 465.138336 3.52 END IONS BEGIN IONS TITLE=CCMSLIB00010130408 PEPMASS=611.197 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=MCE-DRUG NAME=hesperidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130408 SCANS=684 57.033268 3.343 69.033089 3.124 71.048782 29.851999 85.028046 47.966 129.05426 34.018002 147.064621 4.985 149.717285 2.494 173.51857 4.295 195.028564 6.851 219.029388 2.516 263.054871 5.825 281.065643 5.342 303.086823 100.0 345.09549 3.309 413.125519 3.385 END IONS BEGIN IONS TITLE=CCMSLIB00010130409 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=MCE-DRUG NAME=clindamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010130409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130409 SCANS=685 41.038673 3.499 42.033913 14.627 43.04171 0.171 43.054291 0.449 44.049553 2.164 53.038635 0.149 54.033875 0.092 55.041702 0.202 55.054279 2.925 56.049515 0.338 57.05735 0.29 57.069935 0.128 58.065151 2.158 65.038567 0.216 67.041656 0.617 67.054237 1.433 68.049477 7.881 69.057289 0.221 69.06987 5.637 70.065117 9.747 79.054314 0.097 80.049477 0.227 81.057312 0.153 82.065132 11.887 82.067947 0.117 83.072945 6.699 83.085518 0.285 84.08078 1.943 93.069939 0.203 94.065094 0.126 95.049164 0.092 95.085503 0.841 96.08078 1.614 97.088646 0.735 98.096489 0.279 100.075584 0.219 111.104317 0.156 124.112137 0.928 126.105858 0.206 126.122337 0.61 126.127708 100.0 126.13002 0.204 126.132263 0.69 126.135872 0.713 126.139557 0.093 126.144005 0.359 126.149452 0.361 147.080658 0.321 149.714844 0.691 149.717972 0.251 172.133118 0.194 173.518051 0.243 173.522003 0.29 173.527573 0.268 338.156281 0.304 377.18454 0.556 425.188843 2.591 END IONS BEGIN IONS TITLE=CCMSLIB00010130410 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=MCE-DRUG NAME=clindamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010130410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130410 SCANS=686 42.033901 0.591 44.049404 0.502 55.054161 0.665 58.065002 0.618 69.06971 1.119 70.06498 1.77 82.065117 0.714 83.072815 1.395 84.080704 0.814 95.085342 0.598 100.075584 0.547 124.112106 0.722 126.105858 0.515 126.127571 100.0 126.136383 1.781 126.144005 0.897 126.149452 0.902 147.080658 0.803 172.133118 0.484 173.518051 0.606 173.521774 0.725 173.527969 0.67 338.156281 0.76 377.185028 1.388 425.188843 6.468 END IONS BEGIN IONS TITLE=CCMSLIB00010130411 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=MCE-DRUG NAME=clindamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010130411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130411 SCANS=687 42.033901 0.591 44.049404 0.502 55.054161 0.665 58.065002 0.618 69.06971 1.119 70.06498 1.77 82.065117 0.714 83.072815 1.395 84.080704 0.814 95.085342 0.598 124.112106 0.722 126.105858 0.515 126.127647 100.0 126.13607 1.781 126.149475 0.821 147.080643 0.803 173.521774 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010130412 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=MCE-DRUG NAME=clindamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010130412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130412 SCANS=688 100.075493 0.563 126.12748 100.0 126.136848 1.629 126.144005 0.953 126.149429 0.957 147.080673 0.695 172.133118 0.514 173.518051 0.643 377.185181 1.103 425.188019 1.334 END IONS BEGIN IONS TITLE=CCMSLIB00010130413 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=MCE-DRUG NAME=clindamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010130413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130413 SCANS=689 100.075676 1.319 126.127609 100.0 126.136162 1.865 173.527969 1.614 338.156281 1.831 377.184937 3.344 425.188995 15.582 END IONS BEGIN IONS TITLE=CCMSLIB00010130414 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130414 SCANS=690 41.038654 0.094 41.262493 0.224 41.26458 0.19 42.03392 0.125 43.017879 0.109 50.015202 0.219 51.022987 6.961 52.030823 0.48 52.129398 0.486 52.132542 0.36 53.002216 0.23 53.038612 1.973 55.017883 2.848 55.054199 1.602 57.069862 6.227 63.022942 0.883 65.038574 4.043 67.041458 0.173 67.054214 0.12 68.049347 0.836 69.069695 0.38 75.022896 0.079 76.030685 0.116 77.038574 3.449 78.033714 1.526 78.046417 6.669 79.041534 4.003 79.054207 7.654 80.04937 5.913 81.033501 0.427 81.069763 0.417 83.085785 0.115 87.023018 0.082 89.038567 0.947 90.046494 1.213 91.047821 0.141 91.054207 11.379 91.056801 0.181 91.059746 0.165 92.049255 0.298 92.062088 0.154 93.05735 0.217 93.069855 1.312 95.036545 1.256 95.045532 0.094 95.049141 20.729 95.05191 0.237 96.044334 3.584 98.01519 0.081 102.04644 0.268 103.054214 0.828 104.062019 1.563 105.044716 2.581 105.069847 17.745001 105.077141 0.295 106.04129 0.141 106.065163 1.144 107.049126 40.012001 107.052856 0.423 107.055946 0.358 107.062271 0.362 107.065903 0.244 107.085495 2.385 108.056953 0.83 109.06485 0.539 111.031456 0.519 115.054253 7.515 115.056282 0.125 116.062073 0.795 117.057663 0.081 117.069878 23.132999 117.071938 0.342 117.074715 0.206 118.065147 0.282 119.049316 0.781 119.085556 19.639 119.093887 0.335 121.064888 2.356 122.015068 0.151 126.046349 0.137 129.069916 0.129 131.049271 0.264 131.085602 1.184 132.080765 0.246 132.093384 16.653999 132.102692 0.238 133.052277 0.377 133.064957 0.075 134.060028 0.47 135.117065 0.354 137.059769 1.875 139.054321 0.171 141.07016 0.177 141.995941 0.282 144.011551 3.809 144.024704 0.139 145.101318 1.147 146.060211 0.545 147.043991 0.198 147.104263 0.109 147.109879 0.181 147.116928 89.971001 147.123749 0.227 147.12764 0.076 147.144379 0.612 147.152496 0.227 147.159561 0.14 149.712875 0.132 149.715714 0.472 149.718292 0.192 150.046448 0.295 152.062103 0.791 153.069901 0.113 154.065216 0.124 158.027328 0.284 159.023087 0.148 162.12793 3.9 162.143738 0.114 163.054428 0.105 164.06221 0.083 165.01265 0.235 165.021927 0.637 165.028854 0.297 165.046509 0.191 165.054871 100.0 165.062851 0.208 165.070114 0.848 165.081039 0.665 165.08754 0.729 165.097214 0.263 165.105713 0.149 166.065292 0.157 167.073196 0.128 167.08606 0.266 169.006851 1.518 169.065338 0.139 169.077423 0.16 169.101532 0.137 170.060455 0.195 170.096893 0.235 171.022644 0.969 173.517532 0.161 173.521149 0.248 173.5233 0.307 173.527679 0.239 178.078232 0.217 179.085907 0.945 181.101974 0.21 183.067963 0.304 183.081833 0.195 184.076553 0.274 186.091766 0.829 192.065857 4.75 195.00679 0.13 195.080811 0.611 197.071701 0.301 197.096542 2.361 198.09256 0.137 203.07074 0.285 209.096527 0.816 210.092743 0.181 211.087494 0.257 224.107635 1.873 225.102936 0.326 226.159668 0.918 240.066162 0.268 244.097488 0.28 247.054565 0.287 253.159134 0.392 263.048065 0.122 266.154327 0.196 267.162781 0.166 268.17038 0.599 270.113068 1.955 275.049286 0.506 277.065704 0.21 280.170593 1.263 289.06369 0.281 303.117279 0.818 321.054718 1.191 326.17572 13.24 335.070129 3.457 367.111237 0.267 409.073425 0.176 413.117157 0.505 423.173859 0.5 469.179291 21.875999 END IONS BEGIN IONS TITLE=CCMSLIB00010130415 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130415 SCANS=691 41.262493 0.224 41.26458 0.19 51.022995 0.239 52.129398 0.486 52.132542 0.36 53.002216 0.23 53.038525 0.836 55.054157 1.602 57.069862 6.227 65.038406 0.386 67.041458 0.173 68.049347 0.836 69.069649 0.38 77.038589 0.255 78.033714 1.526 78.047485 0.133 79.041534 4.003 79.054085 1.464 80.04937 5.913 81.069664 0.417 83.085785 0.115 90.046959 0.186 91.047821 0.141 91.054161 11.379 91.059746 0.165 92.049255 0.298 93.05735 0.217 93.069862 1.312 95.036545 1.256 95.049019 1.048 96.044334 3.584 103.054108 0.283 104.061928 0.46 105.044365 0.417 105.069832 17.745001 105.077141 0.295 106.065155 1.144 107.049088 29.837999 107.056534 0.358 107.062271 0.362 107.065903 0.244 107.085487 2.385 108.056953 0.83 109.06485 0.539 111.031456 0.519 115.054527 0.23 117.069901 4.65 118.065132 0.282 119.049316 0.781 119.085556 19.639 119.093887 0.335 121.064888 2.356 131.049271 0.264 131.085678 0.511 132.093399 16.653999 132.102692 0.238 133.052277 0.377 134.060028 0.47 135.117065 0.354 137.059799 1.875 141.07016 0.177 141.995941 0.282 144.011551 3.809 144.024704 0.139 145.101334 1.147 146.060303 0.545 147.043991 0.198 147.116959 89.971001 147.144379 0.612 147.152496 0.227 147.159561 0.14 158.027328 0.284 159.023087 0.148 162.12796 3.9 162.143738 0.114 165.01265 0.235 165.021927 0.637 165.028854 0.297 165.054932 100.0 165.070786 0.127 165.081039 0.665 165.08754 0.729 165.097214 0.263 165.105713 0.149 167.08606 0.266 169.006851 1.518 169.065338 0.139 169.077423 0.16 169.101532 0.137 170.060455 0.195 170.096893 0.235 171.022644 0.969 173.517532 0.161 173.521149 0.248 173.523453 0.267 173.527679 0.239 178.078232 0.217 179.085907 0.945 181.101974 0.21 183.067963 0.304 183.081833 0.195 184.076553 0.274 186.091766 0.829 192.065857 4.75 195.00679 0.13 195.080811 0.611 197.071701 0.301 197.096542 2.361 198.09256 0.137 203.07074 0.285 209.096527 0.816 210.092743 0.181 211.087494 0.257 224.107635 1.873 225.102936 0.326 226.159668 0.918 240.066162 0.268 244.097488 0.28 247.054565 0.287 253.159134 0.392 263.048065 0.122 266.154327 0.196 267.162781 0.166 268.17038 0.599 270.113068 1.955 275.049286 0.506 277.065704 0.21 280.170593 1.263 289.06369 0.281 303.117279 0.818 321.054718 1.191 326.175751 13.24 335.070129 3.457 367.111237 0.267 409.073425 0.176 413.117157 0.505 423.173859 0.5 469.179291 21.875999 END IONS BEGIN IONS TITLE=CCMSLIB00010130416 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130416 SCANS=692 41.264523 0.245 51.022995 0.308 53.00211 0.296 53.038467 1.078 55.054119 2.066 57.069748 6.778 65.038406 0.497 67.041458 0.223 68.049294 1.079 69.069649 0.49 77.038589 0.329 78.033646 1.968 79.041481 5.162 79.054039 1.887 80.049286 7.625 81.069664 0.538 90.046814 0.24 91.054077 14.674 91.060326 0.212 92.049255 0.384 93.057335 0.28 93.069778 1.692 95.036446 1.619 95.048988 1.352 96.044273 4.622 103.054108 0.365 104.061928 0.593 105.044365 0.538 105.069786 22.884001 105.077141 0.381 106.065041 1.476 107.049042 38.478001 107.056534 0.462 107.062271 0.467 107.065903 0.314 107.085426 3.076 108.056892 1.07 109.064796 0.695 111.031471 0.669 115.054527 0.297 117.06987 5.996 118.065132 0.363 119.049194 0.874 119.085526 25.326 119.093887 0.431 121.064781 1.189 131.049301 0.275 131.085678 0.659 132.093384 21.476999 132.102692 0.306 133.052231 0.486 134.060104 0.606 137.059784 2.418 141.07016 0.228 141.995743 0.249 144.011505 2.79 145.101395 1.48 146.060196 0.541 147.044144 0.245 147.116928 90.575996 147.144394 0.656 147.152054 0.222 162.127975 4.985 165.021957 0.676 165.028854 0.383 165.054932 100.0 165.070786 0.164 165.081085 0.569 165.087646 0.698 165.096832 0.25 167.08609 0.343 169.006836 1.957 169.077423 0.206 170.060684 0.251 170.096893 0.24 171.022736 0.525 173.521149 0.32 173.5271 0.308 178.078232 0.279 179.085938 1.218 181.10173 0.271 183.067963 0.392 184.076553 0.354 186.09169 0.736 192.066071 2.457 195.081024 0.569 197.071701 0.388 197.09671 1.277 209.096344 0.406 210.092743 0.234 211.087784 0.332 224.107834 0.848 226.159637 0.618 240.066833 0.345 247.054764 0.261 267.162415 0.202 268.171814 0.273 270.113525 0.407 275.049805 0.26 280.171326 0.464 303.118469 0.338 321.05603 0.242 326.177002 1.448 END IONS BEGIN IONS TITLE=CCMSLIB00010130417 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130417 SCANS=693 52.129398 2.22 52.132542 1.647 57.069885 1.694 91.054352 0.959 144.011292 0.924 147.116898 43.889 165.05484 36.646 173.517532 0.738 192.065704 13.009 226.159836 1.485 277.065704 0.96 321.05423 1.535 326.175629 24.837 335.070038 15.801 409.073425 0.806 413.116913 2.31 423.174469 2.286 469.179321 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130418 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130418 SCANS=694 41.262493 0.224 41.264645 0.159 53.002396 0.14 53.038723 0.238 55.054321 0.4 57.069958 6.227 68.049538 0.216 78.033882 0.651 78.047485 0.133 79.04174 0.965 79.054298 0.341 80.04953 3.066 83.085785 0.115 90.047157 0.131 91.047821 0.141 91.054298 6.777 91.059029 0.134 93.057365 0.202 93.07 0.768 95.036751 0.608 95.049179 0.187 96.044441 2.292 105.069969 5.886 106.0653 0.939 107.049271 6.925 107.085632 0.923 108.057037 0.558 109.065033 0.159 111.03141 0.179 117.070129 0.594 119.049416 0.781 119.08567 6.239 121.064926 2.356 131.049255 0.264 132.093506 3.203 133.052353 0.184 134.059875 0.241 135.117065 0.354 137.05986 0.736 141.996078 0.282 144.011597 3.809 144.024704 0.139 145.101059 0.292 146.060379 0.545 147.043854 0.198 147.116989 89.971001 147.144379 0.612 147.152832 0.227 147.159561 0.14 158.027328 0.284 159.023087 0.148 162.127945 3.9 162.143738 0.114 165.01265 0.235 165.021912 0.637 165.054932 100.0 165.081009 0.665 165.087448 0.729 165.097504 0.263 165.105713 0.149 167.085983 0.137 169.006882 0.991 169.065338 0.139 169.101532 0.137 170.060089 0.125 170.096893 0.235 171.022598 0.969 173.523453 0.267 173.52829 0.222 179.0858 0.338 181.102249 0.185 183.081833 0.195 186.091812 0.829 192.065872 4.75 195.00679 0.13 195.080643 0.611 197.096466 2.361 198.09256 0.137 203.07074 0.285 209.096588 0.816 211.08696 0.14 224.107559 1.873 225.102936 0.326 226.159622 0.918 240.065445 0.251 244.097488 0.28 247.054428 0.287 253.159134 0.392 263.048065 0.122 266.154327 0.196 267.163147 0.166 268.169891 0.599 270.113007 1.955 275.049072 0.506 280.17038 1.263 289.06369 0.281 303.116913 0.818 321.054657 1.191 326.175659 13.24 335.070679 0.539 367.111237 0.267 413.117859 0.179 423.1716 0.139 469.176025 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010130419 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130419 SCANS=695 41.264523 0.245 51.022995 0.308 53.00211 0.296 53.038467 1.078 55.054119 2.066 57.069748 6.778 65.038406 0.497 67.041458 0.223 68.049294 1.079 69.069649 0.49 77.038589 0.329 78.033646 1.968 79.041481 5.162 79.054039 1.887 80.049286 7.625 81.069664 0.538 90.046814 0.24 91.054077 14.674 91.060326 0.212 92.049255 0.384 93.057335 0.28 93.069778 1.692 95.036446 1.619 95.048988 1.352 96.044273 4.622 103.054108 0.365 104.061928 0.593 105.044365 0.538 105.069786 22.884001 105.077141 0.381 106.065041 1.476 107.049042 38.478001 107.056534 0.462 107.062271 0.467 107.065903 0.314 107.085426 3.076 108.056892 1.07 109.064796 0.695 111.031471 0.669 115.054527 0.297 117.069862 5.996 118.065132 0.363 119.049194 0.874 119.085526 25.326 119.093887 0.431 121.064781 1.189 131.049301 0.275 131.085678 0.659 132.093384 21.476999 132.102692 0.306 133.052231 0.486 134.060104 0.606 137.059784 2.418 141.07016 0.228 141.995743 0.249 144.011505 2.79 145.101395 1.48 146.060196 0.541 147.044144 0.245 147.116928 90.575996 147.144394 0.656 147.152054 0.222 162.127975 4.985 165.021957 0.676 165.028854 0.383 165.054932 100.0 165.081085 0.569 165.087646 0.698 165.096832 0.25 167.08609 0.343 169.006836 1.957 169.077423 0.206 170.060684 0.251 170.096893 0.24 171.022736 0.525 173.5271 0.308 178.078232 0.279 179.085938 1.218 181.10173 0.271 183.067963 0.392 184.076553 0.354 186.09169 0.736 192.066071 2.457 195.081024 0.569 197.071701 0.388 197.09671 1.277 209.096344 0.406 210.092743 0.234 211.087784 0.332 224.107834 0.848 226.159637 0.618 240.066833 0.345 247.054764 0.261 267.162415 0.202 268.171814 0.273 270.113525 0.407 275.049805 0.26 280.171326 0.464 303.118469 0.338 321.05603 0.242 326.177002 1.448 END IONS BEGIN IONS TITLE=CCMSLIB00010130420 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130420 SCANS=696 52.129398 2.22 52.132542 1.647 57.069885 1.694 91.054352 0.959 144.011292 0.924 147.116898 43.889 165.05484 36.646 192.065704 13.009 226.159836 1.485 277.065704 0.96 321.05423 1.535 326.175629 24.837 335.070038 15.801 409.073425 0.806 413.116913 2.31 423.174469 2.286 469.17926 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130421 PEPMASS=469.179 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=MCE-DRUG NAME=Evatanepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130421 SCANS=697 41.262493 0.224 41.264645 0.159 53.002396 0.14 53.038723 0.238 55.054321 0.4 57.069969 6.227 68.049538 0.216 78.033882 0.651 78.047485 0.133 79.04174 0.965 79.054298 0.341 80.04953 3.066 83.085785 0.115 90.047157 0.131 91.047821 0.141 91.054306 6.777 91.059029 0.134 93.057365 0.202 93.07 0.768 95.036751 0.608 95.049179 0.187 96.044441 2.292 105.069984 5.886 106.0653 0.939 107.049278 6.925 107.085632 0.923 108.057037 0.558 109.065033 0.159 111.03141 0.179 117.070129 0.594 119.049416 0.781 119.085678 6.239 121.064926 2.356 131.049255 0.264 132.093506 3.203 133.052353 0.184 134.059875 0.241 135.117065 0.354 137.05986 0.736 141.996078 0.282 144.011597 3.809 144.024704 0.139 145.101059 0.292 146.060379 0.545 147.043854 0.198 147.116989 89.971001 147.144379 0.612 147.152832 0.227 147.159561 0.14 158.027328 0.284 159.023087 0.148 162.127975 3.9 162.143738 0.114 165.01265 0.235 165.021912 0.637 165.054932 100.0 165.081009 0.665 165.087448 0.729 165.097504 0.263 165.105713 0.149 167.085983 0.137 169.006882 0.991 169.065338 0.139 169.101532 0.137 170.060089 0.125 170.096893 0.235 171.022598 0.969 173.523453 0.267 179.0858 0.338 181.102249 0.185 183.081833 0.195 186.091812 0.829 192.065872 4.75 195.00679 0.13 195.080643 0.611 197.096466 2.361 198.09256 0.137 203.07074 0.285 209.096588 0.816 211.08696 0.14 224.107559 1.873 225.102936 0.326 226.159622 0.918 240.065445 0.251 244.097488 0.28 247.054428 0.287 253.159134 0.392 263.048065 0.122 266.154327 0.196 267.163147 0.166 268.169891 0.599 270.113007 1.955 275.049072 0.506 280.17038 1.263 289.06369 0.281 303.116913 0.818 321.054657 1.191 326.175629 13.24 335.070679 0.539 367.111237 0.267 413.117859 0.179 423.1716 0.139 469.176025 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010130422 PEPMASS=483.17 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=MCE-DRUG NAME=Amenamevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1 INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130422 SCANS=698 40.25679 0.232 41.038677 10.068 51.022984 1.953 53.038643 0.701 65.038582 6.266 67.054184 100.0 67.056282 1.073 67.060219 0.438 69.069817 26.938 69.072067 0.269 77.038574 6.538 79.054222 7.086 91.054176 0.605 95.049156 7.169 97.010712 0.241 103.054214 4.095 105.044769 1.259 105.069878 15.12 105.071999 0.213 106.077751 0.235 107.085541 0.234 117.057236 0.265 119.072899 0.297 123.080421 0.312 132.080688 0.32 133.025894 0.537 133.031784 91.142998 133.034256 0.77 133.037735 0.753 133.055298 0.577 134.093475 0.231 134.096466 34.393002 134.09903 0.432 134.102402 0.249 147.116318 0.459 149.715546 1.406 149.718109 0.265 151.042465 0.984 161.018951 0.605 161.026794 90.036003 161.034714 0.715 173.522217 0.793 173.525452 0.902 173.52861 0.735 179.070648 0.507 294.116455 4.384 322.078217 0.84 322.111145 48.002998 END IONS BEGIN IONS TITLE=CCMSLIB00010130423 PEPMASS=483.17 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=MCE-DRUG NAME=Amenamevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1 INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130423 SCANS=699 65.038376 1.312 67.053986 38.455002 67.060219 0.68 69.069611 18.431999 91.054115 0.732 105.069717 1.897 133.031693 100.0 133.055298 0.897 134.096451 48.046001 147.116318 0.714 151.042526 1.529 161.02684 75.817001 173.522125 1.232 173.52504 1.402 173.52861 1.143 179.070648 0.789 294.116455 6.814 322.078217 1.305 322.111145 74.606003 END IONS BEGIN IONS TITLE=CCMSLIB00010130424 PEPMASS=483.17 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=MCE-DRUG NAME=Amenamevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1 INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130424 SCANS=700 65.038376 1.312 67.053986 38.455002 67.060219 0.68 69.069611 18.431999 91.054115 0.732 105.069717 1.897 133.031693 100.0 133.055298 0.897 134.096344 46.437 147.116318 0.714 151.042526 1.529 161.026794 75.817001 173.522125 1.232 179.070648 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010130425 PEPMASS=483.17 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=MCE-DRUG NAME=Amenamevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1 INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130425 SCANS=701 134.096497 28.426001 161.026886 29.256001 173.52504 1.879 294.116608 7.051 322.078217 1.749 322.111206 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130426 PEPMASS=483.17 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=MCE-DRUG NAME=Amenamevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1 INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130426 SCANS=702 133.032104 1.813 134.096527 76.161003 161.026871 100.0 173.52861 1.811 294.116364 10.801 322.111084 78.143997 END IONS BEGIN IONS TITLE=CCMSLIB00010130427 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130427 SCANS=703 41.038643 0.219 42.03389 0.491 44.049503 0.858 50.015179 0.046 51.022976 0.4 53.038597 0.079 55.054211 0.603 57.069862 0.364 61.010532 0.103 62.015133 0.248 63.022923 9.47 65.038559 10.523 67.054207 0.07 69.06987 0.095 74.015038 0.117 75.022903 1.057 76.030807 0.046 77.038551 0.401 78.046379 0.428 79.021202 0.156 79.054192 0.625 84.959557 0.23 86.014999 0.08 87.022903 0.75 88.030731 0.119 89.038544 14.98 89.041054 0.203 91.050827 0.039 91.054214 7.931 91.057159 0.105 92.06205 0.075 93.069847 0.137 95.049126 0.627 102.046387 0.832 103.054199 0.633 104.061996 1.227 105.044655 0.081 105.069839 5.184 105.072014 0.044 107.085464 0.682 109.064873 0.088 113.038574 0.164 114.046455 0.307 115.046715 0.085 115.049423 0.273 115.051506 0.118 115.054222 69.697998 115.057518 1.069 115.059219 0.777 115.062698 0.068 116.062042 0.712 117.060379 0.082 117.064903 0.118 117.06987 18.045 117.073357 0.188 117.076164 0.069 119.072914 0.068 119.085518 6.02 120.08078 0.18 126.046425 0.123 127.054512 0.044 128.062027 0.14 129.069885 0.13 131.085526 1.101 132.090485 0.045 132.093369 8.406 132.096375 0.046 139.054352 1.784 140.062103 0.367 141.043854 0.385 141.049255 0.289 141.052231 0.064 141.055832 0.069 141.05835 0.07 141.063339 0.676 141.069855 100.0 141.07254 0.058 141.075684 0.799 141.079361 1.227 141.08194 0.055 141.085663 0.101 141.08992 0.55 141.095764 0.563 141.103302 0.239 141.110458 0.144 145.101227 0.246 146.09642 1.742 147.109955 0.15 147.116852 26.129 147.119354 0.097 147.123779 0.159 147.144318 0.203 149.713745 0.101 149.715469 0.139 149.71817 0.044 160.112106 0.466 161.11998 1.33 162.97377 0.129 170.096619 1.273 173.519211 0.081 173.52356 0.107 176.14357 3.795 176.148056 0.046 180.984787 0.248 231.117264 0.316 287.180664 0.406 318.221985 9.161 END IONS BEGIN IONS TITLE=CCMSLIB00010130428 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130428 SCANS=704 42.033802 0.125 44.049503 1.133 55.05415 0.674 57.069843 0.48 61.010532 0.137 79.021202 0.206 79.054138 0.154 84.959557 0.304 91.054108 1.004 93.069809 0.164 104.061707 0.2 105.069786 5.776 107.085388 0.894 115.054214 3.342 117.060379 0.108 117.069839 2.31 119.085495 7.199 131.085526 0.222 132.093353 8.743 139.054535 0.118 140.061935 0.167 141.043854 0.508 141.049255 0.382 141.06987 100.0 141.079651 1.622 141.08992 0.727 141.095764 0.744 141.103302 0.316 141.110458 0.19 145.101242 0.321 146.096207 0.147 147.116882 34.522999 147.144318 0.268 149.713745 0.133 161.11998 0.351 162.97377 0.17 170.096695 1.577 173.519211 0.107 173.523773 0.135 176.143677 3.925 180.984787 0.328 231.117264 0.418 287.180664 0.536 318.221985 12.104 END IONS BEGIN IONS TITLE=CCMSLIB00010130429 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130429 SCANS=705 42.033802 0.125 44.049423 0.244 55.05415 0.674 57.069805 0.231 61.010532 0.137 79.054138 0.154 84.959557 0.304 91.054108 1.004 93.069809 0.164 104.061707 0.2 105.069786 5.776 107.085388 0.894 115.054184 3.342 117.060379 0.108 117.069839 2.31 119.085495 7.199 131.085526 0.222 132.093353 8.743 139.054901 0.115 140.061935 0.167 141.043701 0.498 141.04921 0.327 141.06987 100.0 141.079575 1.622 141.08992 0.727 141.095642 0.73 141.103302 0.316 141.110458 0.19 145.101242 0.321 146.096207 0.147 147.116867 12.262 161.11998 0.351 170.096649 0.16 173.519211 0.107 176.143631 0.479 END IONS BEGIN IONS TITLE=CCMSLIB00010130430 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130430 SCANS=706 44.049438 0.603 57.069782 0.352 79.021072 0.206 105.069801 0.551 115.054802 0.177 119.085426 0.563 132.093384 0.193 139.054169 0.118 141.043854 0.508 141.049255 0.382 141.069855 100.0 141.079636 1.534 141.089905 0.703 141.095718 0.744 141.10321 0.316 147.116867 34.535999 147.144318 0.268 162.973831 0.17 170.096771 0.974 176.143768 2.573 180.985031 0.133 231.118073 0.13 287.180969 0.385 318.222595 0.994 END IONS BEGIN IONS TITLE=CCMSLIB00010130431 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130431 SCANS=707 44.049553 1.58 57.069901 0.67 79.0214 0.187 141.044052 0.61 141.049316 0.496 141.069885 100.0 141.080826 0.18 141.089981 0.519 141.095978 0.688 141.103424 0.285 147.116882 34.237 147.144302 0.192 149.713745 0.186 162.973679 0.178 170.096649 2.198 173.523773 0.189 176.143631 5.47 180.98468 0.457 231.117004 0.582 287.18042 0.747 318.221924 16.868 END IONS BEGIN IONS TITLE=CCMSLIB00010130432 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130432 SCANS=708 42.033802 0.125 44.049423 0.244 55.05415 0.674 57.069805 0.231 61.010532 0.137 79.054138 0.154 84.959579 0.304 91.054123 1.004 93.069809 0.164 104.061707 0.2 105.069801 5.776 107.085396 0.894 115.054192 3.342 117.060379 0.108 117.069839 2.31 119.085503 7.199 131.085526 0.222 132.093369 8.743 139.054901 0.115 140.061935 0.167 141.043701 0.498 141.04921 0.327 141.06987 100.0 141.07959 1.622 141.08992 0.727 141.095764 0.73 141.103302 0.316 141.110458 0.19 145.101242 0.321 146.096207 0.147 147.116882 12.262 161.11998 0.351 170.096649 0.16 176.143738 0.479 END IONS BEGIN IONS TITLE=CCMSLIB00010130433 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130433 SCANS=709 44.049446 0.603 57.069782 0.352 79.021072 0.206 105.069801 0.551 115.054802 0.177 119.085426 0.563 132.093384 0.193 139.054169 0.118 141.043854 0.508 141.049255 0.382 141.06987 100.0 141.079636 1.534 141.089905 0.703 141.095718 0.744 141.10321 0.316 147.116882 34.535999 147.144318 0.268 162.973831 0.17 170.096786 0.974 176.143768 2.573 180.985031 0.133 231.118073 0.13 287.180969 0.385 318.222656 0.994 END IONS BEGIN IONS TITLE=CCMSLIB00010130434 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=butenafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130434 SCANS=710 44.049591 1.58 57.06995 0.67 79.0214 0.187 141.044052 0.61 141.049316 0.496 141.069962 100.0 141.089981 0.519 141.095978 0.688 141.103424 0.285 147.116959 34.237 147.144302 0.192 149.713745 0.186 162.973679 0.178 170.096725 2.198 173.523376 0.189 176.143738 5.47 180.98468 0.457 231.117004 0.582 287.18042 0.747 318.221954 16.868 END IONS BEGIN IONS TITLE=CCMSLIB00010130435 PEPMASS=426.058 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=MCE-DRUG NAME=Doravirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130435 SCANS=711 42.033878 2.505 43.017895 3.875 55.029072 100.0 58.028721 11.267 64.01815 4.068 77.019783 1.95 112.05043 81.948997 114.014984 3.133 114.998871 2.067 132.025406 3.15 141.113281 4.114 142.009918 5.529 149.712463 3.768 149.716476 11.761 150.016068 4.74 173.517151 4.037 173.523849 13.35 173.526978 5.662 192.000885 2.56 204.049591 3.998 213.046127 6.612 241.041046 2.064 260.039337 9.926 267.013306 4.138 275.002106 3.273 295.008362 3.291 315.015442 20.794001 END IONS BEGIN IONS TITLE=CCMSLIB00010130436 PEPMASS=426.058 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=MCE-DRUG NAME=Doravirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130436 SCANS=712 55.028931 12.897 58.028702 5.09 112.050385 100.0 141.113281 5.02 149.711823 4.598 173.517151 4.927 173.526978 6.909 260.039551 5.639 315.015503 25.375 END IONS BEGIN IONS TITLE=CCMSLIB00010130437 PEPMASS=426.058 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=MCE-DRUG NAME=Doravirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130437 SCANS=713 55.028931 18.695999 58.028702 7.379 112.050362 100.0 173.527512 9.869 260.039551 8.175 END IONS BEGIN IONS TITLE=CCMSLIB00010130438 PEPMASS=426.058 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=MCE-DRUG NAME=Doravirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130438 SCANS=714 112.0504 100.0 173.526443 6.909 315.015533 23.902 END IONS BEGIN IONS TITLE=CCMSLIB00010130439 PEPMASS=426.058 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=MCE-DRUG NAME=Doravirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130439 SCANS=715 112.0504 100.0 141.113281 8.121 149.711823 7.437 173.517151 7.969 315.015472 41.044998 END IONS BEGIN IONS TITLE=CCMSLIB00010130440 PEPMASS=576.009 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=MCE-DRUG NAME=cefotetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1 INCHIAUX=SRZNHPXWXCNNDU-RHBCBLIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130440 SCANS=716 44.979397 15.276 57.069744 3.607 58.028736 24.163 58.994976 23.421 59.036545 2.342 60.044392 4.568 66.033791 6.192 67.041618 6.195 68.049446 19.545 68.979256 1.293 69.974541 4.114 74.005882 2.608 78.033798 1.313 80.049423 2.927 81.057281 4.121 82.065071 1.546 82.994934 2.175 84.044296 2.21 84.974129 8.57 85.010628 4.762 93.044647 1.628 95.03653 1.832 95.060265 2.061 97.028427 1.677 100.021561 1.271 102.000732 8.079 102.966919 100.0 104.016396 9.677 105.024315 3.178 106.052567 1.625 110.005859 14.911 110.059998 6.075 112.0215 8.415 112.039215 6.654 114.037132 12.592 122.04744 10.382 123.055206 11.898 128.964005 1.267 133.08551 3.491 137.016846 6.163 137.070969 13.756 138.000793 2.484 138.078705 13.621 139.03241 11.113 145.972748 13.33 149.71553 9.978 149.717972 2.183 154.019516 3.804 156.011307 4.562 156.035172 2.684 156.941391 5.233 157.019287 5.277 159.952179 1.597 165.01178 1.182 165.996185 1.283 169.043091 4.877 170.026978 1.312 171.058777 29.671 173.515381 3.757 173.518539 4.289 173.521561 6.035 173.524353 5.793 173.526581 2.612 182.014587 2.63 183.022461 7.108 184.006424 21.091 189.962845 23.26 197.03801 15.87 198.021973 13.853 200.931168 3.894 209.038666 3.248 215.048767 92.342003 217.957748 13.351 225.016006 2.971 255.044113 2.875 269.006714 2.463 287.016479 3.14 388.010437 6.833 432.0 7.673 END IONS BEGIN IONS TITLE=CCMSLIB00010130441 PEPMASS=576.009 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=MCE-DRUG NAME=cefotetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1 INCHIAUX=SRZNHPXWXCNNDU-RHBCBLIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130441 SCANS=717 57.069744 3.607 58.994812 4.383 68.049492 2.73 84.974091 8.57 102.000565 3.338 102.966888 100.0 104.016327 5.026 110.00576 5.878 110.059944 6.075 112.021446 8.368 112.039146 3.707 114.036972 3.834 122.047485 3.02 123.054985 3.407 133.08551 3.491 137.017105 3.044 137.070984 10.27 138.078644 13.621 139.032303 4.165 145.972733 13.33 154.019531 3.804 156.011337 3.317 156.941391 5.233 157.019287 5.277 169.04303 4.877 171.058716 15.742 173.515381 3.757 173.518539 4.289 184.006607 3.12 189.962921 23.26 197.038071 15.87 198.021927 13.853 200.931091 3.894 209.038666 3.248 215.048767 92.342003 217.957748 13.351 225.016006 2.971 255.044113 2.875 269.006714 2.463 287.016479 3.14 388.010437 6.833 432.0 7.673 END IONS BEGIN IONS TITLE=CCMSLIB00010130442 PEPMASS=576.009 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=MCE-DRUG NAME=cefotetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1 INCHIAUX=SRZNHPXWXCNNDU-RHBCBLIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130442 SCANS=718 57.069744 3.607 58.994812 4.383 68.049492 2.73 84.974091 8.57 102.000565 3.338 102.966888 100.0 104.016327 5.026 110.00576 5.878 110.059959 6.075 112.021446 8.368 112.039146 3.707 114.036972 3.834 122.047485 3.02 123.054985 3.407 137.017105 3.044 137.070984 10.27 138.078644 13.621 139.032303 4.165 145.972733 13.33 154.019531 3.804 156.011337 3.317 156.941391 5.233 157.019348 3.548 169.04303 4.877 171.058838 13.025 173.514984 2.796 184.006607 3.12 189.962967 23.26 197.038376 7.038 200.931091 3.894 215.049484 4.593 END IONS BEGIN IONS TITLE=CCMSLIB00010130443 PEPMASS=576.009 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=MCE-DRUG NAME=cefotetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1 INCHIAUX=SRZNHPXWXCNNDU-RHBCBLIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130443 SCANS=719 157.019455 5.488 171.058594 12.435 173.518539 6.051 189.962845 6.4 197.037933 12.615 198.022064 19.542999 215.048767 100.0 217.95752 7.823 388.010223 9.639 432.0 10.825 END IONS BEGIN IONS TITLE=CCMSLIB00010130444 PEPMASS=576.009 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=MCE-DRUG NAME=cefotetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1 INCHIAUX=SRZNHPXWXCNNDU-RHBCBLIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130444 SCANS=720 110.059906 2.835 133.08551 3.78 157.019119 5.715 171.05867 17.047001 173.515686 4.068 189.96286 18.882999 197.03801 17.186001 198.021774 13.617 209.038666 3.518 215.048737 100.0 217.95784 14.459 225.016006 3.218 255.044113 3.113 269.006714 2.667 287.016479 3.4 388.010773 4.269 END IONS BEGIN IONS TITLE=CCMSLIB00010130445 PEPMASS=621.125 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=MCE-DRUG NAME=cefditoren pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 INCHIAUX=AFZFFLVORLEPPO-UVYJNCLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130445 SCANS=721 41.026066 1.878 42.033886 0.458 43.029144 0.461 44.049526 0.575 44.979397 3.036 45.033531 1.151 45.987236 0.207 54.033863 0.224 55.029076 1.48 56.013126 0.815 56.979362 2.198 57.020866 2.079 57.069775 27.541 57.072998 0.54 59.990242 3.524 60.044281 1.779 61.028358 0.271 65.038559 0.854 67.029037 0.917 68.013046 0.502 68.036865 0.462 68.97934 0.76 69.044701 0.355 69.987144 1.422 70.065063 0.347 70.982391 0.577 70.994934 0.466 71.990181 2.279 72.044342 0.515 72.998055 0.567 77.038544 0.494 78.04641 1.122 79.029076 0.286 80.036888 0.451 81.044678 0.497 82.982399 1.072 83.990196 1.97 84.04438 0.275 84.998062 0.398 86.005852 0.304 87.001106 2.134 89.023262 0.218 89.038551 0.425 89.059509 0.936 90.00074 0.386 91.054108 0.459 92.049477 0.268 93.044678 0.417 94.039948 5.484 94.994987 0.916 95.02401 0.519 95.048546 1.251 95.99015 0.299 96.002785 0.271 96.998047 2.938 97.010544 1.024 97.993256 1.126 98.005844 1.285 99.001106 1.971 100.008911 16.472 103.041595 0.365 104.049454 0.659 106.040016 0.236 107.04776 0.363 108.055664 0.32 109.010628 2.375 111.001129 1.135 111.055283 0.491 112.008934 0.849 113.016708 0.926 114.000977 0.625 114.99601 0.648 116.027687 0.962 116.049469 0.533 118.06456 0.473 120.002815 0.33 120.055618 1.631 121.01062 4.421 121.050865 0.277 122.018417 1.767 122.058701 0.311 123.001099 0.652 123.026154 0.818 123.042633 0.409 124.008942 15.298 124.993324 0.41 125.004158 19.166 125.016457 0.821 126.012001 22.864 126.020554 0.388 126.023018 0.495 127.019775 21.030001 127.980103 0.472 133.006683 0.304 133.050827 0.23 133.085785 0.529 134.058716 1.997 135.013763 1.004 136.021561 5.895 138.012009 2.343 138.995972 0.542 139.019867 5.96 140.027603 0.398 140.999054 3.504 141.011246 0.441 141.977921 0.391 144.022614 4.425 145.075851 1.456 146.00589 1.282 146.059494 0.386 147.013702 2.443 148.021484 0.893 149.713516 0.588 149.716064 1.007 149.720856 0.184 150.013382 0.45 150.037201 3.303 151.019867 0.436 151.061569 0.217 152.982681 1.353 153.023163 0.497 154.006638 0.524 155.014725 0.315 155.027267 1.396 156.022598 3.702 159.091766 0.208 160.021515 2.914 161.029434 0.874 162.037323 3.425 163.045288 0.473 164.016602 0.399 165.022995 0.73 166.01416 0.4 166.030838 30.783001 166.034042 0.397 167.038544 0.714 170.038437 0.26 173.029282 0.412 173.515686 0.598 173.521515 1.065 173.524216 1.17 173.526978 1.032 173.533722 0.515 174.035965 0.729 174.11528 0.715 175.008728 2.36 175.032593 0.929 176.016586 0.472 177.048309 2.811 177.978119 0.61 178.985916 0.694 179.064209 0.479 179.993744 0.615 180.977661 0.593 181.018143 1.42 181.98436 0.237 182.025818 4.635 183.033676 1.312 185.049057 0.793 187.032501 0.204 189.024414 0.464 189.047821 0.714 190.056152 1.236 191.026917 0.4 193.017517 0.476 194.009415 2.803 195.065292 1.507 196.041443 0.409 197.049225 25.041 199.994675 0.942 201.044418 1.903 201.047958 0.475 203.993744 0.608 205.042892 0.75 207.072845 0.526 207.09523 13.309 207.965424 0.531 207.988724 30.450001 208.995117 2.172 209.013046 9.875 210.020859 25.122 211.028702 1.504 211.995789 0.486 213.044403 4.3 215.027878 0.863 216.035355 0.663 216.057877 0.43 217.042572 0.731 217.062653 0.399 221.020477 4.89 222.005447 0.471 223.035507 0.833 225.99823 1.035 227.005508 2.027 227.024857 0.712 233.019089 0.448 234.999847 0.746 241.021255 0.783 241.039429 100.0 242.038803 0.536 244.053955 0.554 249.015518 6.795 250.022675 0.566 251.03125 0.689 257.01532 0.394 258.02536 0.396 261.015747 0.631 262.994659 2.889 267.026215 6.052 276.02655 1.403 285.011932 2.994 294.079407 0.951 304.02179 1.911 325.095551 0.571 350.026306 0.618 381.095673 1.097 461.053406 0.57 507.06012 1.004 621.131653 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010130446 PEPMASS=621.125 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=MCE-DRUG NAME=cefditoren pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 INCHIAUX=AFZFFLVORLEPPO-UVYJNCLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130446 SCANS=722 44.979374 1.093 55.028923 0.615 56.013226 0.399 57.020775 0.987 57.069771 27.541 57.072998 0.54 59.990227 0.55 60.044281 1.779 71.99012 1.511 83.98999 0.49 89.059509 0.936 91.054108 0.459 94.039879 0.418 95.024033 0.484 97.010391 0.671 97.992989 0.426 98.005722 0.776 99.001022 1.37 100.008751 1.034 111.001129 0.445 114.000977 0.625 116.027733 0.758 118.06456 0.473 123.001091 0.652 123.026154 0.818 124.008888 2.951 124.993324 0.41 125.004112 19.166 125.014778 0.57 126.011925 22.864 126.020554 0.388 126.023018 0.495 127.019768 13.296 127.980103 0.472 133.085785 0.529 134.058899 0.613 136.021637 1.08 138.011948 2.34 138.995834 0.537 139.019882 2.007 140.027603 0.398 140.999054 3.504 141.011246 0.441 144.022614 4.425 145.075851 1.456 146.059494 0.386 148.021469 0.5 150.037201 3.303 153.023163 0.497 154.006516 0.524 155.0271 0.675 156.022598 3.702 160.021515 2.914 161.029434 0.874 162.037323 3.425 163.045288 0.473 165.022812 0.646 166.01416 0.4 166.030869 23.179001 167.038528 0.714 173.029282 0.412 173.515686 0.598 173.52124 1.065 173.527832 1.032 173.533722 0.515 174.035965 0.729 175.00824 0.388 175.032593 0.929 177.048309 2.811 179.064209 0.479 181.018234 1.42 182.025894 4.635 183.033676 1.312 185.049057 0.793 189.024414 0.464 189.047821 0.714 190.056152 1.236 191.026917 0.4 193.017517 0.476 194.009415 2.803 195.065292 1.507 197.049286 24.733999 199.994675 0.942 201.044418 1.903 201.047958 0.475 203.993744 0.608 205.042892 0.75 207.072845 0.526 207.095306 13.309 207.965424 0.531 207.988846 27.035999 208.99469 0.979 209.013275 8.284 210.020874 25.122 211.028732 1.504 211.995789 0.486 213.044418 4.3 215.027878 0.863 216.035355 0.663 216.057877 0.43 217.042572 0.731 217.062653 0.399 221.020477 4.89 222.005447 0.471 223.035507 0.833 225.99823 1.035 227.005508 2.027 227.025513 0.712 233.019089 0.448 234.999847 0.746 241.039444 100.0 242.039139 0.536 244.053955 0.554 249.015518 6.795 250.022675 0.566 251.03125 0.689 257.01532 0.394 258.02536 0.396 261.015747 0.631 262.994659 2.889 267.026215 6.052 276.02655 1.403 285.011932 2.994 294.079407 0.951 304.02179 1.911 325.095551 0.571 350.026306 0.618 381.095673 1.097 461.053406 0.57 507.06012 1.004 621.131653 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010130447 PEPMASS=621.125 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=MCE-DRUG NAME=cefditoren pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 INCHIAUX=AFZFFLVORLEPPO-UVYJNCLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130447 SCANS=723 44.979374 4.041 55.028923 2.274 56.013226 1.475 57.020775 3.652 57.069786 97.297997 59.990227 2.036 60.0443 3.67 71.99012 5.588 83.98999 1.814 91.054108 1.699 94.039879 1.548 95.024033 1.79 97.010391 2.483 97.992989 1.576 98.005722 2.872 99.001022 5.068 100.008751 3.825 111.001129 1.644 114.000977 2.31 116.027733 2.802 118.06456 1.751 123.001091 2.411 123.026154 3.027 124.008888 10.916 124.993324 1.517 125.004105 70.891998 125.014778 2.107 126.011925 84.57 126.020554 1.437 126.023018 1.83 127.019753 49.18 127.980103 1.748 134.058899 2.269 136.021637 3.993 138.011993 8.654 138.995834 1.986 139.019882 7.423 140.027603 1.47 140.999084 12.96 141.011246 1.631 144.022598 16.367001 145.075851 5.386 146.059494 1.427 148.021469 1.851 150.037201 12.216 153.023163 1.838 154.006516 1.936 155.0271 2.497 156.022568 13.694 160.021637 10.777 161.029434 3.233 162.037277 12.667 163.045288 1.751 165.022812 2.388 166.01416 1.481 166.030884 85.736 167.038559 2.641 173.029282 1.522 173.527832 3.818 174.035965 2.698 175.00824 1.436 175.032593 3.436 177.048309 10.396 181.018356 3.593 182.025833 13.001 183.033676 4.854 189.024414 1.718 189.047821 2.64 190.056152 4.572 191.026917 1.481 193.017517 1.762 194.009399 10.369 195.065109 3.742 197.049301 14.149 199.994675 3.485 201.047958 1.758 203.993744 2.248 205.04277 2.774 207.095352 30.148001 207.965424 1.965 207.988861 100.0 208.99472 3.621 209.013428 8.02 210.020981 9.24 211.995789 1.798 215.027878 3.192 216.035355 2.452 216.057877 1.589 217.042572 2.704 217.062653 1.474 221.019836 1.805 222.005447 1.743 223.036453 3.082 225.998398 3.828 227.005768 3.039 233.019089 1.655 234.999847 2.759 242.039139 1.983 244.054276 2.008 249.014999 6.187 262.99469 8.636 END IONS BEGIN IONS TITLE=CCMSLIB00010130448 PEPMASS=621.125 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=MCE-DRUG NAME=cefditoren pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 INCHIAUX=AFZFFLVORLEPPO-UVYJNCLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130448 SCANS=724 57.069767 38.091 57.072998 0.747 57.074585 0.559 60.044292 2.46 89.059448 1.294 125.004204 1.719 126.011909 11.738 127.02002 0.889 133.085785 0.732 138.011719 0.667 140.998886 0.847 144.02269 1.638 150.03717 0.609 156.022614 3.253 160.021133 1.29 162.037323 3.129 166.030838 10.177 167.038483 0.594 173.52124 1.473 177.048279 0.958 179.064209 0.663 181.018204 1.964 182.025848 6.41 183.033646 0.588 185.048859 1.097 194.009521 0.556 195.065414 2.085 197.049255 34.208 201.044342 2.632 205.04306 0.831 207.072617 0.556 207.09523 16.337999 207.988785 35.973999 208.994659 1.167 209.013229 11.457 210.020844 34.744999 211.028564 2.08 213.044296 5.054 221.020477 6.762 223.034424 1.012 225.997833 0.595 227.005402 2.804 227.025513 0.985 241.039322 100.0 244.053635 0.766 249.015472 8.82 250.022675 0.783 251.031479 0.953 257.01532 0.545 258.02536 0.547 261.015747 0.872 262.994659 3.996 267.026001 5.822 276.02655 1.94 285.011841 4.141 294.079315 1.315 304.021851 2.644 350.026306 0.855 507.060333 0.639 END IONS BEGIN IONS TITLE=CCMSLIB00010130449 PEPMASS=621.125 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=MCE-DRUG NAME=cefditoren pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 INCHIAUX=AFZFFLVORLEPPO-UVYJNCLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130449 SCANS=725 57.069733 7.895 60.044216 0.57 89.059631 0.48 126.012039 2.103 156.02269 0.516 162.037582 0.466 166.030945 0.89 173.515686 0.598 173.533722 0.515 181.018097 0.647 182.026154 1.806 185.049347 0.524 197.049408 6.536 201.044662 0.538 207.073013 0.526 207.095352 13.309 207.988983 9.185 209.013306 2.745 210.020935 12.863 211.029099 0.669 213.044525 4.3 221.020737 1.181 241.039536 100.0 249.015686 6.795 251.030807 0.37 267.026367 6.052 285.012177 1.284 294.07959 0.586 304.021667 1.108 325.095551 0.571 381.095673 1.097 461.053406 0.57 507.060028 1.004 621.131653 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010130450 PEPMASS=883.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velpatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 INCHI=InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 INCHIAUX=FHCUMDQMBHQXKK-CDIODLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130450 SCANS=726 67.041626 26.023001 82.065025 100.0 114.091225 64.332001 149.709183 39.944 149.724304 37.5 164.070572 39.648998 173.513626 42.575001 173.516327 66.335999 173.532776 58.064999 173.535324 35.715 END IONS BEGIN IONS TITLE=CCMSLIB00010130451 PEPMASS=883.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velpatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 INCHI=InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 INCHIAUX=FHCUMDQMBHQXKK-CDIODLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130451 SCANS=727 82.06488 54.113998 114.091202 96.977997 149.709183 60.214001 149.724304 56.529999 164.070572 59.769001 173.513626 64.181 173.516327 100.0 173.532776 87.530998 173.535324 53.84 END IONS BEGIN IONS TITLE=CCMSLIB00010130452 PEPMASS=883.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velpatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 INCHI=InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 INCHIAUX=FHCUMDQMBHQXKK-CDIODLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130452 SCANS=728 82.064926 59.646 173.513779 78.584 173.532959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130453 PEPMASS=883.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velpatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 INCHI=InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 INCHIAUX=FHCUMDQMBHQXKK-CDIODLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130453 SCANS=729 149.709183 60.214001 149.724304 56.529999 173.516327 100.0 173.535324 53.84 END IONS BEGIN IONS TITLE=CCMSLIB00010130454 PEPMASS=883.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velpatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 INCHI=InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 INCHIAUX=FHCUMDQMBHQXKK-CDIODLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130454 SCANS=730 82.064842 55.799999 114.091202 100.0 164.070572 61.631001 173.513443 59.251999 173.532608 90.258003 END IONS BEGIN IONS TITLE=CCMSLIB00010130455 PEPMASS=889.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ledipasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C INCHI=InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 INCHIAUX=VRTWBAAJJOHBQU-KMWAZVGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130455 SCANS=731 96.080544 53.847 130.086548 29.475 149.709976 69.084999 149.718277 100.0 149.725098 31.948 173.51355 40.405998 173.515518 64.324997 173.533661 58.543999 END IONS BEGIN IONS TITLE=CCMSLIB00010130456 PEPMASS=889.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ledipasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C INCHI=InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 INCHIAUX=VRTWBAAJJOHBQU-KMWAZVGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130456 SCANS=732 96.080574 29.136999 149.718277 100.0 173.51564 64.324997 173.534592 46.418999 END IONS BEGIN IONS TITLE=CCMSLIB00010130457 PEPMASS=889.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ledipasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C INCHI=InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 INCHIAUX=VRTWBAAJJOHBQU-KMWAZVGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130457 SCANS=733 149.709976 100.0 149.725098 46.243999 173.515366 72.945999 173.534088 37.581001 END IONS BEGIN IONS TITLE=CCMSLIB00010130458 PEPMASS=889.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ledipasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C INCHI=InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 INCHIAUX=VRTWBAAJJOHBQU-KMWAZVGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130458 SCANS=734 96.080528 91.976997 130.086548 50.347 173.51355 69.017998 173.53273 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130459 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130459 SCANS=735 41.038578 3.888 42.033852 0.685 43.017838 4.794 43.05423 3.469 44.049381 1.148 50.015072 3.384 51.022888 24.305 52.030708 0.768 53.038517 2.205 55.017773 2.437 55.053982 14.119 56.049358 32.507999 58.064919 2.42 62.014977 0.699 63.022785 4.967 65.038437 31.445 66.046349 0.517 67.054108 1.057 72.080414 15.668 74.014923 1.943 74.059746 13.55 75.022797 1.152 76.030602 2.638 77.038406 29.009001 78.046234 4.248 79.054054 22.743999 81.069702 0.598 84.080399 1.338 89.038406 2.722 91.054039 82.552002 91.056572 1.227 93.06971 14.203 94.04113 1.847 95.048973 26.233 98.014893 0.822 98.096191 15.438 100.111649 1.004 102.046227 11.154 103.054047 54.233002 103.057159 0.647 104.061913 0.631 105.044556 4.918 105.069679 61.023998 107.04892 0.86 110.096558 0.954 115.05407 46.960999 116.061897 13.176 116.106758 42.569 117.069687 2.677 121.064598 67.213997 121.066971 1.348 126.04615 3.488 127.054008 1.344 128.061844 17.577999 129.069717 7.889 130.077576 0.808 131.048996 2.701 131.085358 12.238 132.056824 0.916 133.064606 65.283997 133.067169 0.747 133.100983 4.668 139.054062 1.107 141.069748 5.953 143.072708 0.963 144.056808 52.404999 145.064621 1.083 147.080124 0.918 149.70369 0.681 149.710129 1.122 149.715744 1.472 149.724747 1.113 149.732056 0.701 152.061691 0.593 155.060104 0.494 157.064651 2.175 158.072449 5.2 158.096359 1.245 159.080246 100.0 159.116608 1.717 161.095734 2.538 163.054031 1.298 164.061935 1.272 165.069748 4.023 169.075836 0.808 173.521423 1.229 173.523941 4.236 173.530396 0.97 177.09082 2.226 231.137711 1.631 266.176392 1.001 308.221832 97.82 END IONS BEGIN IONS TITLE=CCMSLIB00010130460 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130460 SCANS=736 44.049324 1.174 55.053982 14.434 56.049236 16.818001 58.064842 2.474 67.054108 1.08 72.080399 16.018 74.059669 13.852 79.05397 1.111 84.080399 1.368 91.053848 3.172 93.069687 1.229 98.096062 10.444 100.111649 1.026 105.06955 3.158 110.096558 0.975 116.106583 11.492 121.064499 7.029 131.085114 1.465 133.064484 3.571 147.080124 0.939 159.079971 3.258 161.095673 2.595 173.521423 1.257 173.523941 4.33 173.530396 0.992 177.09082 2.275 231.137711 1.667 266.176392 1.023 308.221832 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130461 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130461 SCANS=737 55.053982 83.859001 56.049229 100.0 58.064861 14.375 67.054108 6.422 72.080399 50.317001 74.059677 54.577 79.05397 6.608 84.080437 6.348 91.053864 18.862 93.069687 7.305 98.096062 19.136999 100.111649 6.1 105.06955 18.780001 116.106644 19.448 121.064484 29.122 131.085144 8.711 133.064499 18.379 159.080063 7.552 173.524094 25.749001 END IONS BEGIN IONS TITLE=CCMSLIB00010130462 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130462 SCANS=738 72.080246 3.331 74.059494 1.645 98.095909 2.293 116.106453 8.494 159.079407 1.034 161.095261 1.567 173.521667 1.257 173.530396 0.992 177.09079 1.294 231.137711 1.667 266.176392 1.023 308.221832 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130463 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130463 SCANS=739 44.049324 7.33 55.053986 90.111 56.049248 84.837997 58.064823 15.447 72.080429 100.0 74.059692 86.482002 84.080376 8.538 91.053825 10.262 98.096092 65.205002 105.069542 9.929 110.096558 6.089 116.106667 71.746002 121.064507 43.884998 131.085068 7.427 133.064468 22.291 147.080124 5.861 159.080109 20.341 161.095917 16.198 173.521164 7.244 173.523331 7.061 177.090851 14.206 308.221893 9.238 END IONS BEGIN IONS TITLE=CCMSLIB00010130464 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130464 SCANS=740 55.053978 92.464996 56.049221 100.0 58.064857 13.813 72.080391 50.851002 74.059692 52.293999 91.053787 23.142 98.096008 17.645 105.069618 18.617001 116.106636 19.205 121.064529 26.902 133.064606 14.657 173.524399 38.266998 END IONS BEGIN IONS TITLE=CCMSLIB00010130465 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130465 SCANS=741 72.080261 3.331 74.059547 1.645 98.09594 2.293 116.106445 8.494 159.079407 1.034 161.095428 1.567 173.521667 1.257 177.090668 1.294 231.137711 1.667 266.176392 1.023 308.221863 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130466 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130466 SCANS=742 55.053997 95.431999 56.049267 89.753998 58.064869 20.358 72.080437 100.0 74.0597 88.084 84.080322 11.252 91.053802 11.025 98.096107 65.008003 105.069557 13.086 116.106659 73.778999 121.064514 48.317001 133.064453 25.862 159.079773 24.506001 161.095871 15.276 173.521164 9.547 177.091095 15.781 END IONS BEGIN IONS TITLE=CCMSLIB00010130467 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130467 SCANS=743 41.267506 0.106 41.771389 0.256 42.033829 0.668 44.04948 18.878 45.033497 0.384 50.015087 0.292 51.022907 0.357 52.030712 0.136 53.038525 0.105 56.049397 0.308 58.065071 0.176 59.77684 0.095 62.014942 0.157 63.022823 0.649 65.038475 0.704 70.064995 0.301 72.076004 0.191 72.080627 11.93 72.082977 0.124 74.014954 1.201 74.096291 0.298 75.022789 0.591 76.030602 0.857 77.038437 0.466 78.046257 0.752 86.014969 0.257 87.022758 0.976 89.038422 0.853 91.054085 0.293 94.065002 0.142 95.048996 1.024 98.014954 1.719 99.022781 0.806 100.030594 0.582 100.106934 0.115 100.111885 54.657001 100.115227 0.71 100.118172 0.548 100.127335 0.291 102.046242 1.601 105.04454 0.168 109.00705 0.22 110.014938 0.423 111.022781 0.755 113.038445 0.727 115.0541 4.097 116.106628 0.199 118.122482 5.098 119.049034 0.099 121.00724 0.107 122.014954 0.994 122.059906 0.126 123.022751 0.547 124.030586 0.396 125.038383 0.463 126.046204 3.68 127.054039 0.132 128.06189 5.399 135.022736 0.182 137.038437 0.591 138.046219 0.161 139.054092 2.716 141.069733 3.398 143.049026 0.127 145.064667 0.235 149.038422 0.287 149.700043 0.098 149.703949 0.194 149.708755 0.279 149.713577 0.241 149.716141 0.501 149.719131 0.115 149.721619 0.184 149.727341 0.305 150.046219 7.733 150.049911 0.119 151.054077 1.457 152.055374 0.208 152.059052 0.391 152.061859 41.838001 152.064728 0.424 152.068527 0.328 152.071365 0.128 155.060104 0.149 156.067978 0.141 161.038391 1.485 162.046234 2.344 163.054047 12.457 164.061874 4.837 165.061432 0.226 165.069748 41.500999 165.077637 0.359 165.08049 0.161 166.077621 11.888 167.0522 0.513 167.059525 0.295 167.072403 0.152 167.074539 0.214 167.077072 0.57 167.085434 100.0 167.088623 0.62 167.092407 0.954 167.09462 0.741 167.098526 0.205 167.102203 0.205 167.112305 0.269 167.11879 0.403 168.056839 0.559 169.064728 1.956 171.091537 0.194 173.523682 0.288 173.526306 0.108 179.060272 0.265 239.084763 0.247 239.092224 0.229 239.095428 0.193 239.106613 37.000999 239.120819 0.213 240.113037 1.346 312.195862 36.238998 END IONS BEGIN IONS TITLE=CCMSLIB00010130468 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130468 SCANS=744 44.0495 5.869 72.076004 0.306 72.080612 8.249 100.111824 51.247002 100.11834 0.878 100.127335 0.466 116.106628 0.319 118.122459 4.691 152.062073 11.905 165.069962 14.226 166.077805 5.085 167.0522 0.822 167.059525 0.472 167.085587 100.0 167.102203 0.328 167.112305 0.431 167.11879 0.646 169.065292 0.676 173.521652 0.449 239.084763 0.396 239.106781 39.686001 240.112808 0.854 312.195862 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130469 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130469 SCANS=745 44.049511 5.869 72.076004 0.306 72.08065 8.249 100.111992 12.355 118.122658 1.018 152.062073 11.905 165.069962 14.226 166.077805 5.085 167.0522 0.822 167.059525 0.472 167.085602 100.0 167.112305 0.431 167.118759 0.646 169.065292 0.676 173.520813 0.449 239.106171 0.48 240.11264 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010130470 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130470 SCANS=746 44.049408 1.052 72.080536 5.386 100.111855 91.125 100.118294 1.56 100.127335 0.828 116.106628 0.567 118.122528 8.342 167.085617 100.0 167.102203 0.583 167.118851 0.732 173.522507 0.711 239.084763 0.703 239.10701 70.567001 240.112869 1.518 312.196564 17.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010130471 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130471 SCANS=747 72.080528 1.056 100.111717 64.474998 100.118423 0.868 118.122292 5.153 167.085358 25.673 173.521759 0.716 239.106491 51.304001 312.19574 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130472 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130472 SCANS=748 44.049557 5.869 72.076004 0.306 72.080696 8.249 100.112045 12.355 118.122658 1.018 152.062103 11.905 165.069992 14.226 166.077805 5.085 167.0522 0.822 167.059525 0.472 167.085617 100.0 167.112305 0.431 167.118759 0.646 169.065292 0.676 173.520813 0.449 239.106171 0.48 240.11264 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010130473 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130473 SCANS=749 44.049408 1.052 72.080513 5.386 100.111832 91.125 100.118294 1.56 100.127335 0.828 116.106628 0.567 118.12252 8.342 167.085617 100.0 167.118851 0.732 173.523392 0.666 239.084763 0.703 239.107071 70.567001 240.112869 1.518 312.196625 17.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010130474 PEPMASS=312.196 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=MCE-DRUG NAME=adiphenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130474 SCANS=750 72.080528 1.056 100.111717 64.474998 100.118423 0.868 118.122292 5.153 167.085373 25.673 173.521759 0.716 239.106491 51.304001 312.19574 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130475 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130475 SCANS=751 42.033806 1.8 43.041508 0.4 44.04948 0.861 51.022907 0.513 53.038567 0.333 56.049278 0.533 58.058235 0.535 58.06498 100.0 58.067451 0.961 58.07037 2.25 58.073612 0.388 63.02282 0.95 65.038475 0.846 74.014961 0.19 75.022812 0.45 76.030594 0.167 77.038445 0.928 78.046303 0.391 80.049332 0.385 89.038429 1.685 90.046249 0.563 91.0541 1.8 93.057091 0.18 95.049019 2.78 102.046272 0.849 103.0541 1.332 105.044617 0.454 113.038406 0.161 115.0541 6.148 116.049362 0.333 116.061935 1.076 117.057175 1.451 117.069763 0.171 118.064896 0.198 119.049049 0.334 126.046196 0.205 127.054108 0.375 128.049316 1.385 128.061905 4.305 129.044571 0.302 129.057175 0.396 129.069717 1.771 130.065018 1.504 130.077637 0.296 131.0728 0.191 131.085388 0.333 139.054001 0.133 140.049332 0.282 141.05719 0.814 141.069794 0.311 142.065033 2.843 143.072845 16.098 144.080643 0.809 145.064682 0.965 146.059937 0.693 149.703293 0.144 149.709839 0.257 149.715561 0.657 149.718018 0.516 149.721817 0.177 149.724869 0.241 149.728836 0.139 153.057129 0.212 154.065002 3.161 155.060196 0.578 155.072815 0.684 156.073151 0.166 156.080612 24.336 157.080734 0.213 157.088425 31.77 158.090256 0.212 158.096252 31.423 160.075592 0.128 167.072968 0.128 168.080597 0.125 170.096329 0.974 172.075623 0.158 172.112076 1.778 173.516586 0.246 173.51973 0.325 173.524216 0.352 173.527008 0.322 201.13858 17.177999 272.213043 0.271 291.116272 16.881001 336.174042 18.191999 END IONS BEGIN IONS TITLE=CCMSLIB00010130476 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130476 SCANS=752 42.033798 1.8 43.041508 0.4 56.049278 0.533 58.058235 0.535 58.064972 100.0 58.067451 0.961 58.07037 2.25 58.073612 0.388 130.065109 1.27 142.065277 0.284 143.073151 0.467 156.080688 10.916 157.08847 24.745001 158.096375 6.211 172.112411 0.409 173.516586 0.246 173.51973 0.325 173.524429 0.346 173.52771 0.322 201.138626 17.177999 272.213043 0.271 291.116486 12.086 336.174042 18.191999 END IONS BEGIN IONS TITLE=CCMSLIB00010130477 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130477 SCANS=753 42.033714 1.8 43.041508 0.4 56.049278 0.533 58.064842 100.0 58.070038 2.25 58.073612 0.388 130.065002 1.27 142.065277 0.284 143.073151 0.467 156.080673 10.916 157.08844 24.745001 158.096313 5.406 173.516586 0.246 173.524429 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010130478 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130478 SCANS=754 42.033939 0.772 58.058235 0.536 58.065079 100.0 58.068378 0.264 58.070427 1.091 130.065582 0.292 156.080872 1.557 157.08876 1.678 158.096405 6.226 172.112411 0.41 173.52771 0.322 201.138611 13.205 291.116486 12.115 336.173889 3.968 END IONS BEGIN IONS TITLE=CCMSLIB00010130479 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130479 SCANS=755 42.033966 0.558 58.065014 100.0 58.067451 1.81 58.071835 0.878 158.096481 3.212 173.51973 0.612 201.138641 32.375 272.213043 0.51 291.116486 8.383 336.174072 34.285 END IONS BEGIN IONS TITLE=CCMSLIB00010130480 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130480 SCANS=756 42.033699 1.8 43.041508 0.4 56.049278 0.533 58.06485 100.0 58.068409 2.244 58.070042 2.25 58.07164 1.137 58.073612 0.388 130.065002 1.27 142.065277 0.284 143.073151 0.467 156.080719 10.916 157.088486 24.745001 158.096375 5.406 173.524429 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010130481 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130481 SCANS=757 42.033939 0.772 58.058235 0.536 58.065105 100.0 58.070427 1.091 58.071861 0.771 130.065582 0.292 156.080872 1.557 157.08873 1.678 158.096451 6.226 172.112411 0.41 201.138657 13.205 291.116486 12.115 336.17392 3.968 END IONS BEGIN IONS TITLE=CCMSLIB00010130482 PEPMASS=336.174 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=MCE-DRUG NAME=Almotriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130482 SCANS=758 42.033966 0.558 58.065037 100.0 58.067451 1.81 58.071835 0.878 158.096481 3.212 173.518753 0.471 201.138657 32.375 272.213043 0.51 291.116425 8.383 336.174072 34.285 END IONS BEGIN IONS TITLE=CCMSLIB00010130483 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130483 SCANS=759 40.236485 0.18 40.238567 0.136 41.516342 0.032 41.768318 0.09 43.017845 0.096 45.76696 0.068 46.019146 0.263 51.022961 0.163 53.038586 0.063 55.01786 0.047 56.521744 0.031 63.0229 0.077 65.038506 0.06 75.022865 0.108 77.038475 0.173 78.03376 0.316 87.022911 0.054 88.018074 0.032 88.030663 0.046 89.038452 0.288 90.046249 0.088 91.054115 0.127 95.049026 0.519 96.044319 0.668 99.022842 0.095 102.046288 0.102 103.041557 0.032 103.054146 0.061 104.049416 0.054 105.044647 0.078 107.049088 0.102 113.038452 0.423 114.033752 0.064 114.046265 0.169 115.054108 0.861 116.049385 0.255 117.057205 0.369 118.041313 0.064 119.049011 0.138 125.038467 0.066 126.046242 0.315 127.041382 0.046 127.054047 0.607 128.049316 0.55 128.061951 1.098 129.044525 0.101 129.057175 0.201 129.069763 0.711 130.065033 0.156 131.049103 0.111 132.05687 0.093 137.038437 0.156 138.046295 0.093 139.054092 7.359 139.060303 0.059 140.049347 3.378 140.061905 1.455 141.057205 0.557 141.069656 0.058 144.044357 0.21 145.064651 0.688 146.059937 0.201 149.70369 0.046 149.710464 0.062 149.715439 0.137 149.717865 0.137 149.726746 0.049 151.041382 0.049 152.049316 0.472 153.057144 0.918 154.057541 0.05 154.064957 10.084 154.067993 0.031 154.072266 0.078 155.060165 0.381 155.072784 2.867 156.080627 5.925 156.083511 0.048 156.087906 0.032 157.064667 0.167 162.054977 0.073 164.049347 0.344 165.05722 0.512 166.056717 0.066 166.060883 0.035 166.065048 11.426 166.073212 0.094 166.075623 0.031 167.059799 0.061 167.062119 0.134 167.064484 0.251 167.072891 35.765999 167.076126 0.115 167.08075 0.277 167.083679 0.104 167.086594 0.077 167.088547 0.041 170.060013 0.057 173.521957 0.081 173.524826 0.104 173.528564 0.084 182.06015 2.076 183.052811 0.056 183.058243 0.16 183.067917 32.071999 183.071564 0.113 183.076523 0.224 183.080338 0.089 184.026123 0.078 184.033661 0.031 184.03714 0.371 184.04483 0.275 184.049759 0.043 184.051971 0.048 184.055161 0.054 184.057632 0.047 184.06044 0.101 184.063217 0.196 184.065933 0.687 184.068146 0.397 184.075668 100.0 184.085266 0.558 184.08815 0.249 184.09079 0.116 184.093643 0.088 184.106491 0.288 184.110153 0.041 184.11438 0.379 184.125122 0.147 185.079315 0.046 194.071426 0.046 226.072845 0.108 226.075745 0.065 226.086319 14.066 226.096558 0.065 226.099243 0.068 320.128387 0.399 362.138519 7.972 END IONS BEGIN IONS TITLE=CCMSLIB00010130484 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130484 SCANS=760 40.236485 0.356 40.238567 0.27 43.017845 0.19 46.017437 0.198 46.019989 0.221 129.069565 0.188 154.065536 0.261 156.080704 1.341 166.065231 0.516 167.073029 8.24 173.52211 0.161 173.526016 0.181 173.528564 0.166 183.068115 7.37 184.026123 0.155 184.03714 0.734 184.044876 0.544 184.075699 100.0 184.106491 0.569 184.11438 0.749 184.125122 0.291 226.086502 13.25 320.128479 0.79 362.138519 15.763 END IONS BEGIN IONS TITLE=CCMSLIB00010130485 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130485 SCANS=761 43.017845 0.19 46.017372 0.198 46.019989 0.221 129.069565 0.188 154.065536 0.261 156.080704 1.341 166.065231 0.516 167.073029 8.24 173.526016 0.181 173.528564 0.166 183.0681 7.37 184.03717 0.734 184.044907 0.544 184.075729 100.0 184.106476 0.569 184.11441 0.749 184.125107 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010130486 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130486 SCANS=762 40.236584 0.18 46.017517 0.211 167.073044 0.237 173.522247 0.18 183.069412 0.154 184.026123 0.198 184.037109 0.706 184.04483 0.506 184.075653 100.0 184.106522 0.542 184.114349 0.773 184.125153 0.297 226.086472 17.0 320.128204 1.013 362.138458 9.625 END IONS BEGIN IONS TITLE=CCMSLIB00010130487 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130487 SCANS=763 40.236446 1.733 40.238567 1.313 173.522003 0.782 184.07576 100.0 184.114334 0.745 226.086533 47.307999 320.129395 1.118 362.13858 76.747002 END IONS BEGIN IONS TITLE=CCMSLIB00010130488 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130488 SCANS=764 43.017845 0.19 46.017372 0.198 46.019989 0.221 129.069565 0.188 154.065536 0.261 156.08075 1.341 166.065231 0.516 167.073044 8.24 173.528564 0.166 183.06813 7.37 184.03717 0.734 184.044907 0.544 184.075745 100.0 184.106476 0.569 184.11441 0.749 184.125107 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010130489 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130489 SCANS=765 40.236584 0.18 40.238514 0.148 46.017517 0.211 167.073044 0.237 173.522079 0.18 183.069412 0.154 184.026123 0.198 184.037109 0.706 184.04483 0.506 184.075684 100.0 184.106522 0.542 184.114349 0.773 184.125153 0.297 226.086487 17.0 320.128204 1.013 362.138397 9.625 END IONS BEGIN IONS TITLE=CCMSLIB00010130490 PEPMASS=362.139 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=MCE-DRUG NAME=bisacodyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130490 SCANS=766 40.236446 1.733 40.238567 1.313 173.522003 0.782 184.075775 100.0 184.114334 0.745 226.086594 47.307999 320.129395 1.118 362.138672 76.747002 END IONS BEGIN IONS TITLE=CCMSLIB00010130496 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130496 SCANS=772 43.017803 5.552 51.022938 2.72 55.017647 17.341 73.028069 17.482 77.038506 2.78 79.053947 6.144 81.069534 4.075 87.022804 3.724 91.053947 15.355 93.069664 10.407 95.049011 5.588 101.023026 43.071999 103.054039 4.885 105.069672 25.773001 107.08519 14.228 110.014977 2.039 111.022995 2.402 115.054115 4.646 117.069427 8.237 119.085144 11.503 121.06459 29.997 128.061874 4.987 131.049011 10.606 131.085129 6.732 133.100891 9.903 135.08017 60.765999 139.053925 2.148 143.085602 5.722 145.064651 9.087 145.101303 6.943 146.072449 16.979 147.080154 10.598 149.095932 7.402 149.705185 3.941 149.71022 2.388 149.713486 8.236 149.716751 17.489 149.719559 2.136 149.73053 3.212 150.04628 7.557 152.061813 7.068 158.072189 5.486 159.028748 5.23 159.080307 20.097 161.095856 100.0 162.046234 2.529 163.054001 14.741 163.314362 2.533 164.061859 6.99 165.069748 48.136002 165.090759 10.405 171.080078 5.789 171.116501 2.517 173.096039 11.939 173.521683 4.444 173.52446 8.435 173.526993 2.546 173.531097 6.139 175.111618 7.007 178.077454 2.766 181.064667 4.199 185.095947 35.262001 187.111649 14.56 189.0905 4.704 193.101074 6.992 195.080322 6.597 196.088074 7.727 197.096161 6.004 199.111588 5.364 201.127609 3.297 205.100983 4.021 208.088074 3.62 209.096069 14.828 210.103836 6.342 211.111771 29.73 213.127319 9.585 220.124603 3.228 221.096054 2.592 222.103897 8.027 223.111786 14.012 224.119431 6.673 225.127625 7.767 231.138123 6.966 235.11142 3.719 236.119446 6.56 237.127228 10.235 238.135406 6.654 239.085587 2.273 239.14325 6.618 247.111603 2.078 249.12738 5.025 251.1064 2.248 251.142929 19.344999 253.158554 51.979 258.103943 1.907 259.111572 3.922 261.127106 3.88 263.143219 2.07 265.157074 5.329 267.137085 2.974 269.152039 2.52 277.158813 6.262 279.138611 9.932 279.1745 20.695 281.19046 7.325 288.150909 1.96 293.153625 8.451 293.190613 14.562 297.150635 2.694 297.184906 5.324 303.174438 26.948 311.199646 2.718 321.184998 62.666 339.195343 51.516998 439.209747 4.677 457.222076 29.708 END IONS BEGIN IONS TITLE=CCMSLIB00010130497 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130497 SCANS=773 43.017738 8.86 55.017616 27.671 73.027992 27.896 79.053818 9.805 81.069534 6.503 91.053848 24.503 93.069633 16.607 101.022949 68.732002 105.069504 30.143999 107.085159 22.705 117.069206 13.143 119.085014 18.356001 121.064537 47.868 131.085068 10.742 133.100784 15.803 135.080124 96.967003 143.085602 9.13 145.064682 14.501 145.101303 11.079 147.080139 16.912001 149.095932 11.811 149.705185 6.288 149.716873 19.634001 149.73053 5.125 158.072189 8.755 159.028748 8.345 159.080322 32.07 161.095764 89.751999 163.314362 4.043 165.090714 16.604 171.080078 9.238 171.116501 4.017 173.096115 19.051001 173.525497 12.39 173.531097 9.796 175.111618 11.182 185.095917 56.269001 187.11171 23.233999 189.090408 7.506 193.101028 11.158 195.080475 8.452 196.088104 12.331 197.096161 9.581 199.111588 8.559 201.127609 5.261 209.096146 23.662001 210.103912 10.121 211.111847 47.442001 213.12738 15.295 222.103912 12.809 223.111862 22.360001 224.119507 10.648 225.127731 12.395 231.138123 11.115 236.119598 10.468 237.127258 16.332001 238.135635 10.618 239.143387 10.561 249.127533 8.019 251.143051 30.868999 253.158646 66.93 261.127106 6.191 265.157074 8.503 267.137085 4.745 269.152039 4.022 277.158905 9.993 279.138763 15.85 279.17453 33.023998 281.19046 11.688 293.153625 13.485 293.190613 23.238001 297.150635 4.299 297.184906 8.496 303.1745 43.002998 311.199646 4.338 321.185028 100.0 339.195404 82.208 439.209747 7.464 457.222076 47.405998 END IONS BEGIN IONS TITLE=CCMSLIB00010130498 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130498 SCANS=774 43.017738 9.137 55.017616 28.537001 73.027992 28.768999 79.053818 10.112 81.069534 6.707 91.053848 25.268999 93.069633 17.127001 101.022964 70.882004 105.069504 31.087 107.085159 23.415001 117.069206 13.555 119.085014 18.931 121.064484 49.365002 131.085068 11.078 133.100784 16.297001 135.080154 100.0 143.085602 9.416 145.064682 14.955 145.101303 11.425 147.080139 17.441 158.072189 9.029 159.0802 33.073002 161.09584 83.165001 171.080078 9.526 173.096054 19.646999 173.530991 8.496 175.111633 7.172 185.095978 58.028999 187.111755 19.231001 193.101028 11.507 195.080475 8.716 196.088104 12.717 197.096161 9.88 199.112 8.827 209.096146 24.402 210.103912 10.437 211.111862 48.925999 213.126953 7.061 222.103912 13.209 223.111862 23.059 224.119507 10.981 225.128082 12.782 236.119598 10.796 237.127472 16.677999 238.135635 10.951 249.126862 6.765 251.143356 17.014 253.158844 17.000999 265.157074 8.769 END IONS BEGIN IONS TITLE=CCMSLIB00010130499 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130499 SCANS=775 101.022873 19.049999 135.079956 31.049999 161.095734 61.778999 165.090454 11.663 173.525497 12.39 175.111404 9.985 185.095581 26.160999 187.111481 19.740999 213.127396 9.073 237.126984 12.381 239.143112 7.882 251.142792 26.589001 253.158508 39.348 277.158691 8.916 279.138428 15.85 279.174377 30.999001 281.189789 10.82 293.153473 13.485 293.19046 23.238001 297.184906 8.496 303.174438 37.681999 321.184967 100.0 339.195496 82.208 439.209747 7.464 457.222137 47.405998 END IONS BEGIN IONS TITLE=CCMSLIB00010130500 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130500 SCANS=776 101.022972 36.583 121.064873 8.026 135.08017 58.921001 147.080124 17.295 149.095932 13.16 149.705185 7.006 149.716873 21.875999 149.73053 5.71 159.028748 9.298 159.081024 6.142 161.095734 100.0 163.314362 4.504 165.090897 18.5 171.116501 4.476 173.096252 9.531 173.531174 10.914 175.111786 12.459 185.096039 44.832001 187.111877 25.886999 189.090408 8.363 199.110901 5.729 201.127609 5.862 211.111801 15.562 213.127548 17.042 225.126892 5.86 231.138123 12.385 237.127258 18.197001 239.1436 11.767 249.128082 8.934 251.143097 34.394001 253.158676 74.572998 261.127106 6.898 267.137085 5.287 269.152039 4.481 277.159088 11.134 279.139191 12.943 279.174683 36.793999 281.191071 13.023 293.153839 9.827 293.190765 24.313 297.150635 4.79 303.174561 47.912998 311.199646 4.833 321.18512 75.309998 339.195251 44.339001 457.221832 14.937 END IONS BEGIN IONS TITLE=CCMSLIB00010130501 PEPMASS=821.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iohexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130501 SCANS=777 56.049213 16.500999 57.033268 16.405001 74.059708 21.662001 92.070694 12.585 114.033485 15.075 132.043747 16.947001 133.05188 12.965 142.028229 31.174 145.03923 13.396 149.046646 20.768999 149.714676 13.767 158.0233 16.867001 160.038803 16.834999 172.039337 14.424 172.062851 13.379 173.518814 34.952999 173.522049 39.884998 173.524963 38.477001 176.034058 32.818001 187.049713 16.462 188.033905 14.18 189.041885 24.716999 192.029236 16.224001 193.036758 68.192001 201.065338 12.828 203.05722 21.087999 217.060974 18.132 228.937775 16.214001 256.932953 12.499 257.940552 63.630001 268.931213 12.837 271.946198 17.379 273.935638 100.0 275.951324 26.766001 285.934875 14.364 297.936371 15.582 300.947174 14.94 301.931 66.635002 319.941254 35.939999 374.983795 21.211 399.164734 12.112 602.90979 11.359 END IONS BEGIN IONS TITLE=CCMSLIB00010130502 PEPMASS=821.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iohexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130502 SCANS=778 56.049213 16.500999 57.033268 16.405001 74.059708 21.662001 114.033485 15.075 132.043747 16.947001 133.05188 12.965 142.028229 31.174 145.03923 13.396 149.046646 20.768999 149.714676 13.767 158.0233 16.867001 160.038803 16.834999 172.039337 14.424 172.062851 13.379 176.034058 32.818001 187.049713 16.462 188.033905 14.18 189.041885 24.716999 192.029236 16.224001 193.036758 68.192001 201.065338 12.828 203.05722 21.087999 217.060974 18.132 228.937775 16.214001 256.932953 12.499 257.940552 63.630001 268.931213 12.837 271.946198 17.379 273.935638 100.0 275.951324 26.766001 285.934875 14.364 297.936371 15.582 300.947174 14.94 301.931 66.635002 319.941254 35.939999 374.983795 21.211 END IONS BEGIN IONS TITLE=CCMSLIB00010130504 PEPMASS=821.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iohexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130504 SCANS=780 74.059715 27.999001 92.070694 31.552 173.522049 100.0 399.164734 30.368 602.90979 28.479 END IONS BEGIN IONS TITLE=CCMSLIB00010130505 PEPMASS=821.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iohexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130505 SCANS=781 56.049213 16.500999 57.033268 16.405001 74.059708 21.662001 114.033485 15.075 132.043747 16.947001 133.05188 12.965 142.028229 31.174 145.03923 13.396 149.046646 20.768999 149.714676 13.767 158.0233 16.867001 160.038803 16.834999 172.039337 14.424 172.062851 13.379 176.034058 32.818001 187.049713 16.462 188.033905 14.18 189.041885 24.716999 192.029236 16.224001 193.036758 68.192001 201.065338 12.828 203.05722 21.087999 217.060974 18.132 228.937775 16.214001 256.932953 12.499 257.940552 63.630001 268.931213 12.837 271.946198 17.379 273.935638 100.0 275.951324 26.766001 285.934875 14.364 297.936371 15.582 300.947174 14.94 301.931 66.635002 319.941254 35.939999 374.983795 21.211 END IONS BEGIN IONS TITLE=CCMSLIB00010130506 PEPMASS=821.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iohexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130506 SCANS=782 74.059715 27.999001 92.070694 31.552 173.522064 100.0 399.164734 30.368 602.90979 28.479 END IONS BEGIN IONS TITLE=CCMSLIB00010130507 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130507 SCANS=783 51.022911 0.113 52.273518 0.097 53.038567 0.176 59.272957 0.216 63.022873 0.102 65.03846 0.577 72.080338 0.236 75.022812 0.201 77.038414 0.536 79.054108 0.366 89.038391 0.448 91.054108 1.271 95.049042 1.175 102.04631 0.21 103.017715 0.256 103.05407 0.905 105.033401 1.726 105.044624 0.195 105.069717 0.477 115.054153 1.03 119.04908 0.251 123.080315 0.155 128.06192 0.385 129.069794 0.216 133.028275 0.709 133.064606 0.34 135.043839 0.189 139.054169 1.232 141.069824 2.091 142.077545 0.208 145.064728 0.116 149.712219 0.149 149.713745 0.369 149.716309 0.486 149.719025 0.173 150.04631 0.205 151.038864 0.913 151.054184 0.11 152.061935 2.712 153.069778 1.218 154.077484 0.221 155.085388 0.256 162.046448 0.17 163.054153 0.987 164.061966 1.919 165.069824 31.855 165.072968 0.306 165.07811 0.243 166.077652 11.458 167.085556 0.873 168.056976 1.447 168.093521 0.605 169.064774 0.344 173.523361 0.261 173.525909 0.228 176.062012 0.561 177.069809 0.44 178.077728 1.734 179.085541 1.545 180.056915 0.137 180.093292 0.318 181.064789 2.387 181.101135 1.107 182.072632 0.247 183.080383 0.246 183.11673 0.674 186.028732 0.282 187.054214 0.316 188.061996 0.197 189.069839 1.112 190.077606 0.7 191.085419 0.692 192.056992 0.16 192.093185 0.143 193.064743 1.438 193.101044 0.434 194.072556 12.267 195.080383 5.999 196.051804 0.176 196.088211 2.766 198.067444 0.152 205.064728 0.219 207.08046 1.613 208.088226 4.216 209.059891 0.374 209.084244 0.243 209.086945 0.135 209.090027 0.112 209.096069 38.757999 209.1008 0.513 209.107605 0.219 210.067474 0.179 210.103912 0.473 211.075226 0.261 211.111938 0.762 218.072556 0.154 219.08046 0.387 221.059692 0.557 221.095993 0.152 222.067535 1.595 223.075455 5.007 224.083206 0.265 225.091034 0.644 235.075317 0.464 236.083221 1.039 237.07283 0.275 237.076736 0.705 237.079575 0.305 237.090988 100.0 237.102219 0.614 237.104935 0.686 237.109238 0.192 237.113037 0.124 238.098862 7.076 239.106674 0.323 265.085449 0.239 267.108337 1.005 283.023834 0.35 283.096527 48.650002 283.170624 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010130508 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130508 SCANS=784 72.080338 0.485 91.054054 0.421 105.069633 0.53 141.070587 0.352 152.062256 0.393 153.069992 0.869 155.085464 0.472 165.070099 2.893 166.077835 3.76 167.085831 1.63 168.093521 1.244 173.521317 0.379 173.524399 0.515 173.527466 0.447 178.077759 1.328 179.085983 0.592 181.065048 2.908 181.101089 0.982 183.11673 1.385 186.028732 0.58 190.07724 0.378 191.085022 0.554 193.101013 0.892 194.07283 4.047 195.080597 8.443 196.088272 2.787 208.088364 1.124 209.060303 0.529 209.096268 22.666 210.103897 0.973 211.111938 1.567 222.067642 1.075 223.075729 7.369 225.091034 1.083 236.08342 0.928 237.091095 69.153999 238.098953 7.398 239.106613 0.608 265.085449 0.492 267.108337 2.065 283.023834 0.719 283.096527 100.0 283.170624 0.738 END IONS BEGIN IONS TITLE=CCMSLIB00010130509 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130509 SCANS=785 91.054054 1.006 105.069633 1.266 141.070587 0.84 152.062256 0.937 153.069992 2.073 155.085388 1.126 165.070099 6.903 166.077911 8.973 167.085831 3.89 168.093903 2.97 173.521317 0.905 178.078018 3.168 179.085983 1.412 181.065109 6.94 181.101089 2.344 183.116501 1.188 190.07724 0.901 191.085022 1.322 193.101334 1.296 194.07283 9.657 195.080627 20.146999 196.088242 3.114 208.088364 2.681 209.060303 1.262 209.096313 54.083 210.103958 2.322 222.067642 2.565 223.07579 17.583 225.090652 1.515 236.08342 2.213 237.091232 100.0 238.099045 15.109 239.1073 0.913 283.096893 2.813 END IONS BEGIN IONS TITLE=CCMSLIB00010130510 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130510 SCANS=786 72.080338 0.485 173.524399 0.515 237.09079 3.231 267.108337 2.065 283.023834 0.719 283.096466 100.0 283.170624 0.738 END IONS BEGIN IONS TITLE=CCMSLIB00010130511 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130511 SCANS=787 155.085556 0.484 166.076996 0.512 168.093018 1.407 173.527466 0.646 178.077225 0.919 181.064865 1.246 183.116821 2.003 186.028732 0.838 193.100815 1.29 194.072784 0.731 195.080475 2.446 196.088287 4.03 209.096085 9.861 210.103729 0.5 211.111938 2.266 223.075485 3.065 225.091263 1.566 237.091034 100.0 238.098877 10.697 239.106171 0.88 265.085449 0.712 283.096802 28.525999 END IONS BEGIN IONS TITLE=CCMSLIB00010130512 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130512 SCANS=788 41.456886 0.565 41.45916 0.421 42.033844 0.186 43.029114 0.592 44.979378 0.17 50.015114 0.253 51.0229 12.34 52.018192 0.154 52.030739 0.483 53.038544 4.322 54.033791 0.571 63.022804 0.093 65.038574 0.123 66.046257 0.117 67.016426 0.083 67.028999 1.191 67.04155 1.816 68.979256 0.164 69.04451 2.265 77.038429 3.918 78.033669 6.181 78.046257 0.245 79.041519 2.334 79.054031 6.816 80.049316 2.743 81.033424 0.091 91.041519 0.299 93.97448 0.145 94.03981 2.687 94.064819 0.424 95.048996 14.533 95.052567 0.13 96.044235 17.483 96.047089 0.316 104.049309 0.419 105.044594 2.295 105.057213 0.201 106.039879 0.209 106.047966 0.271 106.055481 0.346 106.059433 0.139 106.064865 100.0 106.068298 1.446 106.072517 1.227 106.077591 1.507 106.081337 0.795 106.086365 0.32 109.010551 1.215 111.031326 0.115 124.021385 0.147 128.049362 0.442 129.044601 0.101 135.013611 0.209 136.021545 0.212 138.012085 0.154 140.049454 0.176 145.010559 0.997 146.005829 0.406 148.021393 4.326 149.029312 0.167 149.712723 0.305 149.716293 0.41 149.718689 0.242 149.720871 0.12 152.036774 0.116 153.044617 0.231 154.065002 0.248 155.060165 0.167 159.053787 0.367 160.0215 0.164 165.02272 0.118 170.005798 0.293 171.026245 0.154 172.021515 3.793 173.0168 1.216 173.029388 2.195 173.516327 0.178 173.521332 0.125 173.523849 0.277 173.526367 0.171 173.529816 0.173 174.024612 0.895 175.032333 2.922 180.05542 0.117 184.021591 0.278 187.032364 1.582 197.016693 1.528 198.011505 0.096 198.024521 1.595 198.036819 0.151 199.020615 0.093 199.032257 4.47 200.027435 1.955 200.040085 0.367 208.074402 0.09 209.017014 0.104 209.081848 0.09 212.027634 0.153 214.04335 4.887 223.019867 0.686 224.027679 6.705 225.02327 0.108 226.043274 3.713 227.038834 0.112 240.046371 0.103 241.054184 9.861 242.038177 0.285 251.038452 0.961 267.057068 0.207 268.038391 0.09 268.047638 0.289 268.056122 0.083 268.064972 46.019001 268.081726 0.238 268.086914 0.148 268.131653 0.202 280.065369 0.34 281.068665 0.182 294.955383 0.262 373.122742 26.018 END IONS BEGIN IONS TITLE=CCMSLIB00010130513 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130513 SCANS=789 41.456886 0.675 41.45916 0.503 51.022755 0.234 69.044289 1.235 77.038208 0.398 78.03347 0.89 79.053764 1.992 80.049065 0.351 94.039589 0.855 94.064819 0.507 95.048584 0.75 96.043953 3.293 106.047966 0.323 106.055481 0.414 106.064766 100.0 106.072388 1.465 106.077591 1.799 106.081337 0.949 106.086365 0.382 148.021072 0.633 173.516327 0.213 173.525253 0.295 173.529816 0.206 175.032303 2.013 187.031784 0.25 199.032166 1.362 200.027405 1.322 214.043427 2.72 224.027802 3.104 226.043289 2.445 241.054321 4.545 251.038406 0.749 268.065094 38.957001 268.131653 0.241 280.066101 0.384 281.069183 0.211 294.955383 0.313 373.122742 31.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010130514 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130514 SCANS=790 51.022755 0.234 69.044289 1.235 77.038208 0.398 78.03347 0.89 79.053764 1.992 80.049065 0.351 94.039589 0.855 94.064819 0.507 95.048584 0.75 96.043953 3.293 106.055481 0.414 106.064636 100.0 106.07299 1.465 106.077477 1.799 106.081238 0.949 106.086205 0.382 148.021072 0.633 173.525253 0.295 175.032303 2.013 187.031784 0.25 199.032166 1.362 200.027405 1.322 214.043427 2.72 224.027802 3.104 226.043289 2.445 241.054321 4.545 251.038406 0.749 268.065155 6.062 280.066193 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010130515 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130515 SCANS=791 106.047966 0.439 106.064857 100.0 106.071648 1.646 106.077896 0.922 106.081505 0.76 106.086594 0.349 173.516327 0.289 226.043304 0.331 268.065063 52.962002 268.131653 0.328 280.065979 0.443 281.069183 0.286 294.955383 0.426 373.122955 8.501 END IONS BEGIN IONS TITLE=CCMSLIB00010130516 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130516 SCANS=792 41.456886 2.171 41.45916 1.618 106.064987 89.146004 173.529816 0.664 268.065094 69.154999 373.122711 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130517 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130517 SCANS=793 51.022755 0.234 69.044289 1.235 77.038208 0.398 78.03347 0.89 79.053726 1.992 80.049065 0.351 94.039589 0.855 94.064819 0.507 95.048584 0.75 96.043938 3.293 106.055481 0.414 106.064621 100.0 106.073074 1.465 106.077477 1.799 106.081238 0.949 106.086205 0.382 148.021072 0.633 175.032272 2.013 187.031784 0.25 199.032166 1.362 200.027405 1.322 214.04332 2.72 224.027756 3.104 226.043243 2.445 241.054245 4.545 251.038406 0.749 268.065125 6.062 280.066193 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010130518 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130518 SCANS=794 106.047966 0.439 106.064888 100.0 106.071648 1.646 106.077896 0.922 106.081505 0.76 106.086594 0.349 173.516327 0.289 226.043304 0.331 268.065063 52.962002 268.131653 0.328 280.065979 0.443 281.069183 0.286 373.122894 8.501 END IONS BEGIN IONS TITLE=CCMSLIB00010130519 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130519 SCANS=795 41.456886 2.171 41.45916 1.618 106.06501 89.146004 268.065063 69.154999 373.12265 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130520 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130520 SCANS=796 44.049343 2.838 56.049274 3.508 57.057056 4.427 58.064911 17.948 68.049194 7.541 69.056999 6.142 70.06485 12.865 71.060043 14.174 72.080467 13.618 85.075813 2.006 86.083473 100.0 86.096008 11.52 98.096115 6.07 107.029015 1.01 109.044693 1.32 112.099106 2.551 132.055374 3.109 138.027405 4.792 145.025803 11.296 149.712952 1.413 149.71582 8.227 149.717834 4.506 149.720734 0.914 158.0336 7.43 159.041397 10.412 163.036423 0.945 173.020752 15.112 173.032028 2.465 173.51709 2.992 173.521622 2.953 173.523407 4.362 173.525604 4.609 173.530518 3.619 174.035004 7.029 176.044159 1.937 186.02858 6.624 187.036484 11.056 187.05397 0.942 190.023483 1.25 214.047485 20.32 214.066254 1.343 226.047226 2.412 247.086807 3.796 250.066467 3.704 252.063644 2.474 254.079788 3.489 260.093018 2.86 270.073242 2.423 277.119812 3.046 289.093994 2.212 290.079376 4.916 291.092285 3.749 292.087555 3.102 298.098175 1.883 318.105042 2.888 338.109039 2.422 376.121338 2.675 395.142761 3.236 396.127502 2.185 403.130249 10.075 408.113678 2.81 423.136932 25.879 435.153839 3.463 443.143097 9.946 463.148834 10.28 532.204956 3.572 577.264343 29.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010130521 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130521 SCANS=797 44.049343 2.838 56.049274 3.508 57.057056 4.427 58.064911 17.948 68.049194 7.541 69.056999 6.142 70.06485 12.865 71.060043 14.174 72.080467 13.618 85.075813 2.006 86.083473 100.0 86.096008 11.52 98.096115 6.07 112.099106 2.551 132.055374 3.109 159.041306 7.23 173.020813 5.002 173.51709 2.992 173.526382 4.609 173.530518 3.619 174.035004 7.029 186.028519 5.804 187.036484 11.056 214.047516 20.32 226.047226 2.412 247.086807 3.796 250.066467 3.704 252.063644 2.474 254.079788 3.489 260.093018 2.86 270.073242 2.423 277.119812 3.046 289.093994 2.212 290.079376 4.916 291.092285 3.749 292.087555 3.102 298.098175 1.883 318.105042 2.888 338.109039 2.422 376.121338 2.675 395.142761 3.236 396.127502 2.185 403.130493 10.075 408.113678 2.81 423.136993 25.879 435.153839 3.463 443.143188 9.946 463.148834 10.28 532.204956 3.572 577.264343 29.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010130522 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130522 SCANS=798 86.083244 64.351997 86.095711 9.106 173.525696 15.584 463.147888 6.212 532.204956 12.079 577.264343 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130523 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130523 SCANS=799 44.049358 3.541 56.049274 4.376 57.057098 5.523 58.064903 22.393 68.049156 9.408 69.056969 7.663 70.064842 16.049999 71.060051 17.683001 72.080482 16.99 85.075813 2.502 86.083496 100.0 86.096001 9.164 98.096146 7.573 112.099167 2.67 132.055374 3.879 159.041351 9.02 173.020813 6.241 173.51709 3.733 173.531052 2.561 174.03508 8.77 186.028519 7.241 187.036499 13.793 214.047485 9.423 226.046753 3.009 247.086807 4.736 250.066467 4.621 260.093018 3.569 270.073242 3.023 277.119812 3.801 289.093994 2.76 290.07959 6.133 291.092285 4.677 292.087555 3.87 298.098175 2.349 318.105591 3.603 376.121338 3.337 395.142761 4.038 396.128052 2.726 403.130707 12.569 408.113678 3.505 423.13736 15.424 435.153839 4.32 443.145905 2.541 END IONS BEGIN IONS TITLE=CCMSLIB00010130524 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130524 SCANS=800 44.049328 2.237 57.056992 2.791 58.064922 9.809 68.049271 4.353 69.057045 5.012 70.064865 8.75 71.06002 6.908 72.080444 9.839 86.083504 100.0 86.096077 11.52 98.096077 4.461 112.099052 2.551 159.041138 2.066 173.527573 2.636 173.530212 3.619 174.034836 3.616 187.036377 2.387 214.047516 20.32 226.047852 1.835 252.063644 2.474 254.079788 3.489 290.078918 2.299 318.104401 2.385 338.109039 2.422 396.126923 1.965 403.130127 5.337 423.136841 25.879 443.142609 9.946 463.149017 10.28 END IONS BEGIN IONS TITLE=CCMSLIB00010130525 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130525 SCANS=801 86.083237 64.351997 86.095711 9.106 173.526245 9.22 463.147888 6.212 532.204956 12.079 577.26416 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130526 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130526 SCANS=802 44.049358 3.541 56.049274 4.376 57.057098 5.523 58.064903 22.393 68.049156 9.408 69.056969 7.663 70.064842 16.049999 71.060043 17.683001 72.080482 16.99 85.075813 2.502 86.083496 100.0 86.096001 9.164 98.096146 7.573 112.099167 2.67 132.055374 3.879 159.041351 9.02 173.020813 6.241 173.51709 3.733 174.03508 8.77 186.028519 7.241 187.036499 13.793 214.047485 9.423 226.046753 3.009 247.086807 4.736 250.066467 4.621 260.093018 3.569 270.073242 3.023 277.119812 3.801 289.093994 2.76 290.07959 6.133 291.092285 4.677 292.087555 3.87 298.098175 2.349 318.105591 3.603 376.121338 3.337 395.142761 4.038 396.128052 2.726 403.130707 12.569 408.113678 3.505 423.137024 15.424 435.153839 4.32 443.145905 2.541 END IONS BEGIN IONS TITLE=CCMSLIB00010130527 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130527 SCANS=803 44.049328 2.237 57.056992 2.791 58.06493 9.809 68.049271 4.353 69.057045 5.012 70.06485 8.75 71.06002 6.908 72.080414 9.839 86.083504 100.0 86.096054 11.52 98.096077 4.461 112.099052 2.551 159.041138 2.066 173.527573 2.636 174.034836 3.616 187.036377 2.387 214.047546 20.32 226.047852 1.835 252.063644 2.474 254.079788 3.489 290.078918 2.299 318.104401 2.385 338.109039 2.422 396.126923 1.965 403.130127 5.337 423.136841 25.879 443.142609 9.946 463.149017 10.28 END IONS BEGIN IONS TITLE=CCMSLIB00010130533 PEPMASS=278.211 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=MCE-DRUG NAME=venlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130533 SCANS=809 41.038643 0.081 42.033905 1.62 43.041725 0.28 44.04953 0.119 46.065205 0.634 50.015194 0.031 51.022984 0.224 52.030788 0.133 53.038544 0.101 55.017887 0.039 55.054214 0.2 56.049496 0.357 57.057453 0.062 58.058281 0.371 58.061214 0.404 58.065109 100.0 58.068268 1.982 58.071236 1.256 58.07386 0.398 58.077808 0.117 63.022938 0.069 65.038574 1.097 67.054169 0.288 69.069847 0.565 76.030769 0.046 77.038612 0.1 78.046387 1.409 79.054161 1.316 81.069832 1.351 84.080902 0.051 89.038551 0.095 91.054214 4.114 93.069893 0.627 95.049118 0.537 99.080482 0.053 102.046387 0.055 103.054253 0.195 104.062019 0.194 105.044853 0.069 105.069908 0.356 106.041283 0.103 107.049164 0.49 107.085663 0.604 109.064857 0.631 115.054245 0.449 116.062103 0.066 117.069908 0.397 119.049194 0.101 119.060493 0.105 119.085564 0.38 121.06488 15.509 121.073158 0.185 121.085304 0.122 124.563278 0.067 126.046448 0.063 127.054306 0.022 128.062103 0.21 129.069916 0.204 130.07782 0.076 131.049179 0.184 132.057098 0.734 133.064896 0.143 134.073151 0.055 135.080612 0.991 141.070007 0.209 142.078018 0.089 143.049164 0.041 143.086472 0.057 144.057205 0.406 145.064957 0.282 146.072678 0.086 147.080597 4.805 148.075836 0.107 149.096558 0.154 149.713196 0.027 149.716003 0.109 149.718353 0.057 152.061996 0.033 152.143661 0.303 155.060532 0.023 155.085754 0.116 157.06485 0.033 157.101654 0.069 158.072784 0.925 159.08075 1.336 160.088638 0.091 161.096436 0.193 162.091629 0.322 162.602432 0.055 163.099548 0.297 171.080872 0.057 172.088684 0.062 173.096466 1.512 173.524567 0.058 174.104385 0.067 177.115158 0.18 178.123047 0.27 183.11763 0.108 187.112213 0.075 214.117477 0.147 215.143539 5.315 217.1595 0.056 229.638779 0.621 245.159775 0.411 260.201416 14.353 260.251221 0.08 260.266235 0.105 260.68045 0.069 278.212006 8.341 END IONS BEGIN IONS TITLE=CCMSLIB00010130534 PEPMASS=278.211 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=MCE-DRUG NAME=venlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130534 SCANS=810 41.038643 0.081 42.033905 1.62 43.041725 0.28 44.04953 0.119 46.065205 0.634 53.038502 0.101 55.054207 0.2 56.049496 0.357 57.057453 0.062 58.058281 0.371 58.061214 0.404 58.065109 100.0 58.068268 1.982 58.071236 1.256 58.07386 0.398 58.077808 0.117 65.038536 0.089 67.054169 0.288 69.069839 0.565 77.038658 0.1 78.046387 0.103 79.054153 1.316 81.069832 1.351 84.080902 0.051 91.054199 4.114 93.069893 0.627 95.049088 0.474 99.080482 0.053 103.054413 0.08 105.044922 0.069 105.069916 0.356 106.041252 0.077 107.049187 0.49 107.08567 0.604 109.064873 0.631 115.054367 0.34 116.06221 0.066 117.069931 0.397 119.049194 0.101 119.060539 0.105 119.085579 0.38 121.064896 15.509 121.073158 0.185 121.085304 0.122 124.563278 0.067 128.062302 0.128 129.069946 0.204 131.049286 0.171 132.057159 0.734 133.064896 0.143 134.073151 0.055 135.080643 0.991 141.070053 0.209 142.07814 0.089 143.086472 0.057 144.057236 0.406 145.065002 0.282 146.072754 0.086 147.080688 4.805 148.075851 0.107 149.096558 0.154 152.143661 0.303 155.085754 0.116 157.101654 0.069 158.072845 0.925 159.080811 1.336 160.088638 0.091 161.096497 0.193 162.091644 0.322 162.602432 0.055 163.099564 0.297 171.080963 0.057 172.088684 0.062 173.096573 1.512 174.104462 0.067 177.115204 0.18 178.123062 0.27 183.11763 0.108 187.112274 0.075 214.117477 0.147 215.143631 5.315 217.1595 0.056 229.638779 0.621 245.159775 0.411 260.201416 14.353 260.251221 0.08 260.266235 0.105 260.68045 0.069 278.212006 8.341 END IONS BEGIN IONS TITLE=CCMSLIB00010130535 PEPMASS=278.211 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=MCE-DRUG NAME=venlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130535 SCANS=811 41.038643 0.097 42.033848 1.944 43.041649 0.336 44.049484 0.143 46.065121 0.565 53.038502 0.122 55.054207 0.24 56.049438 0.428 57.057453 0.074 58.061214 0.484 58.065018 100.0 58.068424 2.378 58.070156 1.932 58.071762 1.091 58.07378 0.395 58.075653 0.239 58.077545 0.116 58.079739 0.099 65.038536 0.107 67.054169 0.346 69.069801 0.678 77.038658 0.12 78.046387 0.123 79.054123 1.578 81.069801 1.621 84.080902 0.061 91.054192 4.936 93.069855 0.752 95.049088 0.569 99.080482 0.063 103.054413 0.096 105.044922 0.083 105.069916 0.427 106.041252 0.093 107.049171 0.588 107.08551 0.43 109.064873 0.757 115.054367 0.407 116.06221 0.08 117.069931 0.477 119.049194 0.121 119.060539 0.126 119.085579 0.456 121.06485 18.607 121.073311 0.222 121.085373 0.146 124.563278 0.08 128.062302 0.153 129.069946 0.244 131.049286 0.205 132.057129 0.88 133.064896 0.171 134.073151 0.066 135.080612 1.189 141.070053 0.251 142.07814 0.107 143.086472 0.068 144.057236 0.487 145.064987 0.339 146.072754 0.103 147.080673 5.765 148.075851 0.129 149.096619 0.076 155.085754 0.139 158.072845 1.109 159.080826 1.578 160.088638 0.109 161.096466 0.232 162.091644 0.386 163.099564 0.356 171.080963 0.068 172.088684 0.075 173.096603 1.635 174.104462 0.08 177.115326 0.187 178.12291 0.105 END IONS BEGIN IONS TITLE=CCMSLIB00010130536 PEPMASS=278.211 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=MCE-DRUG NAME=venlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130536 SCANS=812 42.033993 0.613 43.041817 0.123 44.049595 0.084 46.065235 0.634 56.049553 0.167 58.058273 0.371 58.065147 100.0 58.068153 1.834 58.070431 1.256 58.071857 0.875 58.073925 0.398 58.075809 0.195 58.07785 0.106 58.079647 0.06 69.069962 0.19 79.054314 0.243 81.069946 0.331 91.054443 0.088 93.070068 0.142 107.049316 0.056 107.085747 0.604 121.064957 10.059 121.072929 0.126 121.085152 0.059 132.057404 0.085 135.080643 0.575 145.065079 0.06 147.080719 4.527 149.096542 0.154 152.143723 0.303 157.101654 0.069 159.080826 1.336 161.096558 0.102 162.602432 0.055 173.096573 1.512 177.115097 0.18 178.123154 0.27 183.11763 0.108 187.112274 0.075 214.117477 0.147 215.143738 5.07 229.638947 0.291 260.201691 2.705 278.212524 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010130537 PEPMASS=278.211 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=MCE-DRUG NAME=venlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130537 SCANS=813 42.034012 0.392 43.041828 0.11 46.065239 0.592 56.049614 0.103 58.058289 0.406 58.065155 100.0 58.068199 1.854 58.070415 1.154 58.071915 0.913 58.073864 0.37 58.075821 0.202 58.077988 0.135 81.06987 0.099 107.085724 0.234 121.064919 5.338 135.08075 0.216 147.080643 1.614 149.096542 0.089 152.143585 0.227 159.080765 0.417 173.096451 0.525 178.122986 0.128 215.143524 6.134 217.1595 0.065 229.638702 0.717 245.159775 0.474 260.201355 16.563999 260.251221 0.093 260.266235 0.121 260.68045 0.08 278.211975 9.626 END IONS BEGIN IONS TITLE=CCMSLIB00010130538 PEPMASS=292.191 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=MCE-DRUG NAME=cyclopentolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130538 SCANS=814 41.038631 0.31 42.033871 1.815 44.049458 3.883 45.033531 2.233 46.065182 1.055 50.015171 0.255 51.02298 0.907 53.038631 0.179 56.049416 0.804 57.057243 0.965 57.069736 0.378 63.022942 0.524 65.038589 3.832 67.054039 4.279 69.069702 0.579 70.06501 3.926 72.071426 0.567 72.075592 0.408 72.080742 100.0 72.084923 1.361 72.088013 1.518 72.090118 0.736 72.092957 0.357 73.028389 1.032 74.015106 0.137 76.030746 0.245 77.038589 0.415 78.04641 1.377 79.054115 3.35 80.049225 1.023 81.057159 2.874 85.064651 4.435 89.038605 0.247 90.091377 13.581 91.054176 28.23 95.049126 2.045 96.080811 4.073 98.015076 0.133 102.046417 2.28 103.054237 0.289 105.044716 0.369 105.069931 0.14 107.049065 1.248 115.054214 4.485 116.062065 2.162 117.069946 0.29 119.049187 0.213 124.075851 0.52 126.046448 0.702 127.05426 1.737 128.062073 22.222 128.064316 0.225 128.067596 0.144 129.069885 33.547001 129.072174 0.253 129.074875 0.231 129.079086 0.268 133.948547 0.274 138.067535 0.133 141.069946 1.571 142.077774 2.219 145.064819 1.023 149.69902 0.17 149.70816 0.397 149.712585 0.317 149.715927 0.702 149.719254 0.228 149.726669 0.285 151.958847 0.38 155.060425 0.635 157.06488 0.293 157.101318 20.732 163.054459 0.136 163.075638 5.089 165.070068 0.484 167.085815 0.221 169.076447 3.652 172.914078 0.581 173.522064 0.141 173.524216 0.348 175.112106 0.74 185.09642 1.555 190.925354 0.278 208.133667 1.373 213.915619 0.351 223.123367 0.367 229.122757 8.954 274.180695 30.879999 292.145874 2.242 292.191254 8.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130539 PEPMASS=292.191 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=MCE-DRUG NAME=cyclopentolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130539 SCANS=815 41.038612 0.31 42.033836 1.815 44.049423 3.883 45.033394 0.385 56.049351 0.804 57.057201 0.965 57.069736 0.378 65.038483 0.361 67.054039 4.279 69.069702 0.579 70.06498 3.926 72.071426 0.567 72.075592 0.408 72.080734 100.0 72.084923 1.361 72.088013 1.518 72.090118 0.736 72.092957 0.357 73.028374 0.376 79.054085 3.35 80.049225 1.023 81.057159 2.874 85.064651 4.435 90.091393 13.581 91.054085 28.23 95.048981 0.905 96.080811 4.073 107.049065 1.248 115.054131 4.485 116.061981 0.455 124.075851 0.52 128.062256 0.745 129.069885 23.552999 129.079086 0.268 133.948547 0.274 142.077805 1.804 151.958847 0.38 157.101425 20.732 163.075638 5.089 169.076447 3.652 172.914078 0.581 175.112106 0.74 185.096649 1.13 190.925354 0.278 208.133667 1.373 213.915619 0.351 223.123367 0.367 229.122925 8.954 274.180725 30.879999 292.145874 2.242 292.191254 8.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130540 PEPMASS=292.191 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=MCE-DRUG NAME=cyclopentolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130540 SCANS=816 41.038612 0.465 42.033745 2.721 44.049377 5.824 45.033394 0.578 56.049351 1.206 57.057137 1.447 57.069736 0.567 65.038483 0.541 67.054001 6.417 69.069702 0.868 70.064919 5.888 72.075592 0.612 72.080536 100.0 72.08532 1.519 72.087807 2.276 72.090012 0.962 73.028259 0.564 79.053993 5.024 80.049225 1.534 81.057098 4.31 85.064568 6.651 90.091141 9.356 91.054016 42.337002 95.048981 1.357 96.080574 2.066 107.048996 1.872 115.054115 6.727 116.061981 0.683 128.062256 1.118 129.069809 35.321999 129.079086 0.402 142.077805 2.706 157.101288 7.828 163.075577 2.094 169.076401 1.807 END IONS BEGIN IONS TITLE=CCMSLIB00010130541 PEPMASS=292.191 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=MCE-DRUG NAME=cyclopentolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130541 SCANS=817 42.034119 0.598 44.049644 0.778 57.057438 0.272 67.054405 0.441 70.065262 0.724 72.071426 0.567 72.073296 0.338 72.080856 100.0 72.088432 0.769 72.090202 0.736 72.092957 0.357 73.028496 0.373 79.054352 1.11 81.057434 0.663 85.064903 1.521 90.091515 13.581 91.054382 5.606 96.08091 4.073 107.049377 0.272 115.054245 0.473 124.07592 0.413 129.070129 6.92 133.948547 0.274 151.958847 0.38 157.101501 20.732 163.075729 5.089 169.076538 3.652 172.914276 0.581 175.112228 0.74 185.096786 1.13 190.925354 0.278 208.133896 0.359 223.123367 0.288 229.123047 8.954 274.181 7.179 292.147156 0.299 292.191956 0.499 END IONS BEGIN IONS TITLE=CCMSLIB00010130542 PEPMASS=292.191 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=MCE-DRUG NAME=cyclopentolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130542 SCANS=818 70.065041 0.404 72.080757 100.0 72.084633 1.747 72.08799 0.905 72.090141 0.804 90.091385 11.127 91.054321 1.475 96.08078 2.924 124.075798 0.667 129.069916 1.435 157.101303 11.328 163.075516 3.541 169.076355 3.792 172.913849 0.675 175.111893 0.525 185.096451 1.057 208.133606 1.763 213.915619 0.45 223.123367 0.471 229.122757 8.239 274.180664 39.641998 292.145691 2.878 292.191223 11.475 END IONS BEGIN IONS TITLE=CCMSLIB00010130543 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130543 SCANS=819 41.038673 0.119 41.27282 0.221 42.010178 0.029 42.033894 0.037 43.017952 0.093 44.049423 0.255 45.033619 0.197 49.029072 0.162 49.031952 0.121 50.015179 0.255 51.022995 7.955 52.03083 0.225 53.002277 0.029 53.038654 1.253 54.010063 0.03 54.046444 0.062 55.017918 0.996 55.05434 0.03 57.033562 0.296 59.049282 0.027 62.015114 0.223 63.022957 1.634 64.030777 0.475 65.038605 5.69 66.046463 0.337 67.054268 0.163 68.025742 0.056 68.9972 0.057 69.033569 0.04 71.049286 0.028 72.080673 0.075 74.015137 0.065 75.022934 0.13 75.044106 0.03 76.0308 0.681 77.038605 13.13 77.041061 0.139 78.046455 4.438 78.048485 0.065 79.017929 0.057 79.054268 14.432 79.056526 0.234 80.062119 0.041 81.033554 0.193 81.069809 0.056 89.038597 5.067 89.041039 0.068 90.046448 5.132 90.048935 0.074 91.054283 22.754999 91.056961 0.304 91.059563 0.053 92.025696 0.4 92.062119 1.325 93.033554 0.089 93.069977 2.642 94.041435 0.607 94.0653 0.06 94.077797 0.1 95.012856 0.029 95.049194 11.343 95.051987 0.157 95.085464 0.058 96.057083 0.302 96.080673 0.179 102.046486 2.564 103.050316 0.047 103.054298 10.217 103.057899 0.105 104.062126 2.819 104.065262 0.037 105.033577 2.208 105.035797 0.033 105.044792 1.959 105.065918 0.055 105.069939 12.859 105.073395 0.196 105.076706 0.111 106.041473 0.089 106.065102 0.045 107.044868 0.059 107.049217 13.506 107.052811 0.163 107.054649 0.041 107.085587 0.172 108.056992 0.344 109.028648 0.061 109.064903 0.346 109.075775 0.059 110.096008 0.082 115.054291 0.266 117.03373 0.031 117.069984 0.081 118.041397 4.539 118.046432 0.03 118.065323 0.057 119.04435 0.042 119.049286 9.209 119.051338 0.12 119.054352 0.077 120.057098 4.024 121.028572 0.146 121.059937 0.049 121.064934 9.413 121.06707 0.057 121.070068 0.07 122.036385 0.188 122.072777 2.391 122.09642 0.205 123.044235 0.177 123.080498 0.402 124.051842 0.116 125.059944 0.028 131.049286 1.907 131.060577 0.041 132.057144 0.513 133.028564 1.343 133.05986 0.086 133.064896 11.38 133.070938 0.094 133.075653 0.124 134.036484 0.043 134.063522 0.027 134.066772 0.078 134.072754 12.626 134.075165 0.033 134.078217 0.094 135.034409 0.03 135.037766 0.122 135.044144 21.372999 135.046555 0.279 135.049637 0.182 135.053741 0.039 135.08049 4.666 135.08284 0.076 135.086548 0.04 136.052048 0.165 137.059891 0.241 137.096191 0.251 138.067673 0.298 139.054489 0.031 139.075394 0.117 146.072372 0.107 149.059921 3.393 149.713425 0.028 149.716019 0.095 150.039398 0.102 150.046677 0.076 150.054535 0.028 150.058533 0.073 150.061829 0.274 150.067642 40.563999 150.074814 0.327 150.07785 0.366 150.089203 0.108 150.0961 0.164 151.039185 0.994 151.054398 0.03 151.075424 1.008 151.12323 0.084 152.06221 0.17 152.08342 0.098 153.091049 0.219 164.083801 0.072 165.048615 0.097 165.058472 0.355 165.064972 0.234 165.070709 0.127 165.07814 0.148 165.080566 0.241 165.084686 0.458 165.091187 100.0 165.099472 0.822 165.101791 0.229 165.104065 0.07 165.106445 0.128 165.108932 0.055 165.113251 0.043 165.11734 0.33 165.123993 0.405 165.13298 0.147 165.142365 0.082 166.094681 0.083 173.521927 0.096 173.526016 0.087 173.531021 0.072 177.091431 0.44 179.106796 0.138 187.099274 0.084 191.107178 0.103 193.123306 0.122 202.086487 0.076 217.110825 0.086 218.118393 0.22 220.133942 0.229 233.15448 0.058 243.138885 0.076 245.14212 0.06 247.144943 0.331 260.165314 0.681 289.192169 0.574 441.275024 7.713 END IONS BEGIN IONS TITLE=CCMSLIB00010130544 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130544 SCANS=820 41.27153 0.164 41.27364 0.213 44.049423 0.49 45.033592 0.113 49.029072 0.31 49.031952 0.233 55.017765 0.137 57.033421 0.206 72.080673 0.145 77.038658 0.229 78.04631 0.152 79.054054 4.075 81.069649 0.108 90.046379 0.231 91.054131 1.238 92.061806 0.167 93.069862 0.21 94.0653 0.115 95.049004 0.978 95.085464 0.111 96.080673 0.344 103.054138 3.662 104.061905 0.682 105.044601 0.128 105.069786 11.809 105.077324 0.214 107.049088 1.547 107.085464 0.301 108.056572 0.197 109.064812 0.312 109.075775 0.114 110.096008 0.158 115.053879 0.155 117.069855 0.155 118.041237 2.086 119.049156 1.11 120.056923 1.719 121.064743 2.433 122.072556 0.973 122.09642 0.394 123.044067 0.112 123.080399 0.772 124.051697 0.223 131.049103 0.58 132.056976 0.341 133.064804 7.826 133.075287 0.238 134.072632 6.49 135.044022 4.544 135.080444 3.677 136.052048 0.317 137.05983 0.463 137.095947 0.285 138.067596 0.572 139.075211 0.225 146.072372 0.205 149.059906 0.793 150.039398 0.195 150.067581 37.521 150.078156 0.703 150.089203 0.208 150.0961 0.314 151.075394 1.869 151.123276 0.162 152.08342 0.188 153.091049 0.42 164.083893 0.116 165.048615 0.186 165.058472 0.683 165.064972 0.449 165.091202 100.0 165.11734 0.635 165.123993 0.778 165.13298 0.282 165.142365 0.158 173.52179 0.184 173.531021 0.139 177.091431 0.845 179.106796 0.266 187.099274 0.161 191.107178 0.198 193.123306 0.235 202.086487 0.146 217.110825 0.165 218.118393 0.423 220.133942 0.44 233.15448 0.111 243.138885 0.147 245.14212 0.116 247.144943 0.637 260.165314 1.309 289.192169 1.104 441.275024 14.822 END IONS BEGIN IONS TITLE=CCMSLIB00010130545 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130545 SCANS=821 150.067551 3.524 165.091187 100.0 173.530746 2.3 289.192596 3.419 441.278961 3.214 END IONS BEGIN IONS TITLE=CCMSLIB00010130546 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130546 SCANS=822 41.271484 0.231 41.27356 0.227 44.049412 1.032 45.033592 0.237 55.017765 0.288 57.033421 0.433 72.080643 0.305 77.038658 0.483 78.04631 0.321 79.054047 8.576 81.069649 0.227 90.046379 0.487 91.054108 2.606 92.061806 0.352 93.069862 0.442 94.0653 0.243 95.048965 2.058 95.085464 0.233 96.080711 0.725 103.054115 7.708 104.061905 1.435 105.044601 0.268 105.069771 24.853001 105.077324 0.45 107.04908 3.255 107.085365 0.634 108.056572 0.414 109.064674 0.656 109.075775 0.239 115.053879 0.326 117.069855 0.326 118.041222 4.39 119.049118 2.336 120.056892 3.617 121.064735 5.12 122.07254 2.049 122.096382 0.808 123.044067 0.236 123.08036 1.624 124.051697 0.469 131.049042 1.221 132.056976 0.717 133.064774 16.471001 133.075287 0.502 134.072632 13.659 135.044022 9.563 135.080444 7.739 136.052032 0.667 137.05986 0.974 137.095871 0.599 138.067596 1.205 139.075424 0.473 146.072372 0.432 149.05983 1.669 150.039413 0.411 150.067551 78.967003 150.078156 1.48 150.089142 0.438 150.096054 0.661 151.075348 3.933 152.083282 0.395 153.091187 0.539 165.058533 0.598 165.065094 0.483 165.091187 100.0 165.117386 0.634 165.123886 0.809 177.091354 1.778 179.10672 0.559 187.099274 0.338 191.107178 0.417 193.122925 0.495 202.086487 0.308 217.110703 0.348 218.118301 0.714 220.133911 0.927 247.144791 0.287 260.165741 0.668 END IONS BEGIN IONS TITLE=CCMSLIB00010130547 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130547 SCANS=823 49.029072 0.79 49.031952 0.592 150.067642 1.301 153.090561 0.324 165.058411 0.635 165.091125 100.0 165.117462 0.564 165.123886 0.855 173.52179 0.468 173.531235 0.353 260.164764 1.408 289.191681 2.271 441.274994 37.728001 END IONS BEGIN IONS TITLE=CCMSLIB00010130548 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130548 SCANS=824 41.271561 0.164 41.273682 0.213 44.049442 0.345 72.080719 0.105 79.054108 0.677 91.054237 0.251 95.049278 0.151 96.080635 0.299 103.054291 0.636 105.069824 3.845 107.049141 0.255 107.085648 0.158 109.065178 0.117 110.096008 0.158 118.041328 0.442 119.049362 0.215 120.057007 0.561 121.064796 0.423 122.072655 0.19 122.096458 0.394 123.080505 0.271 131.049408 0.115 133.06485 3.89 134.072662 1.841 135.044083 0.787 135.080475 2.111 136.052063 0.149 137.059769 0.211 137.096008 0.285 138.067612 0.2 139.074951 0.183 149.060226 0.199 150.039368 0.16 150.067627 22.898001 150.089325 0.116 150.096191 0.187 151.07547 1.305 151.123276 0.162 152.083588 0.152 153.091125 0.42 164.083893 0.116 165.048615 0.186 165.058472 0.683 165.064911 0.449 165.091232 100.0 165.117279 0.635 165.124084 0.778 165.13298 0.282 165.142365 0.158 177.091507 0.763 179.106903 0.201 193.123734 0.214 217.110962 0.162 218.118454 0.423 220.133987 0.33 233.15448 0.111 243.138885 0.147 245.14212 0.116 247.144974 0.637 260.165466 1.309 289.192505 1.104 END IONS BEGIN IONS TITLE=CCMSLIB00010130549 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130549 SCANS=825 41.271484 0.231 41.27356 0.227 44.049412 1.032 45.033592 0.237 55.017765 0.288 57.033421 0.433 72.080643 0.305 77.038658 0.483 78.04631 0.321 79.054047 8.576 81.069649 0.227 90.046379 0.487 91.054108 2.606 92.061806 0.352 93.069862 0.442 94.0653 0.243 95.048965 2.058 95.085464 0.233 96.080711 0.725 103.054115 7.708 104.061905 1.435 105.044601 0.268 105.069763 24.853001 105.077324 0.45 107.04908 3.255 107.085365 0.634 108.056572 0.414 109.064674 0.656 109.075775 0.239 115.053879 0.326 117.069855 0.326 118.041222 4.39 119.049118 2.336 120.056892 3.617 121.064735 5.12 122.07254 2.049 122.096382 0.808 123.044067 0.236 123.08036 1.624 124.051697 0.469 131.049042 1.221 132.056976 0.717 133.064758 16.471001 133.075287 0.502 134.072617 13.659 135.044006 9.563 135.080429 7.739 136.052032 0.667 137.05986 0.974 137.095871 0.599 138.067596 1.205 139.075424 0.473 146.072372 0.432 149.05983 1.669 150.039413 0.411 150.067535 78.967003 150.078156 1.48 150.089142 0.438 150.096054 0.661 151.075302 3.933 152.083282 0.395 153.091187 0.539 165.058533 0.598 165.065094 0.483 165.091171 100.0 165.117386 0.634 165.123886 0.809 177.091354 1.778 179.10672 0.559 187.099274 0.338 191.107178 0.417 193.122925 0.495 202.086487 0.308 217.110703 0.348 218.118301 0.714 220.133911 0.927 247.144791 0.287 260.165741 0.668 END IONS BEGIN IONS TITLE=CCMSLIB00010130550 PEPMASS=441.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130550 SCANS=826 49.029072 0.79 49.031952 0.592 150.067642 1.301 153.090561 0.324 165.058411 0.635 165.091125 100.0 165.117462 0.564 165.123886 0.855 173.52179 0.468 260.164764 1.408 289.191681 2.271 441.274872 37.728001 END IONS BEGIN IONS TITLE=CCMSLIB00010130551 PEPMASS=466.164 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=MCE-DRUG NAME=bacampicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=PFOLLRNADZZWEX-FFGRCDKISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130551 SCANS=827 41.038689 0.899 43.017948 1.35 43.054298 1.541 44.979416 11.155 45.033543 35.839001 46.995064 7.238 53.038628 15.475 58.995022 10.039 69.044617 3.558 70.065102 5.331 73.064766 0.972 77.038544 0.856 79.054192 7.577 85.010635 2.287 87.026283 30.184 91.053932 1.478 95.049225 0.639 106.065071 32.372002 114.037209 100.0 114.039276 1.491 114.041862 0.992 118.065125 3.052 127.03228 4.632 130.065262 0.847 134.059998 5.542 142.032166 2.918 142.055832 1.372 149.713882 1.212 149.716415 3.58 157.075943 1.922 160.042786 52.258999 173.522018 1.725 173.525436 2.537 173.530487 1.868 174.055298 4.065 186.058578 35.773998 188.074234 9.792 202.097748 15.822 232.064255 21.601 276.09079 37.162998 304.112732 3.228 END IONS BEGIN IONS TITLE=CCMSLIB00010130552 PEPMASS=466.164 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=MCE-DRUG NAME=bacampicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=PFOLLRNADZZWEX-FFGRCDKISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130552 SCANS=828 45.033443 12.67 69.044525 5.255 70.06498 3.508 79.054062 3.758 87.026093 10.085 91.053932 2.322 106.064995 50.848999 114.037094 100.0 118.065125 4.794 127.032204 7.275 134.059952 8.522 142.032104 3.095 142.055695 2.155 149.716904 4.305 157.075851 3.019 160.042786 43.377998 173.524841 3.807 173.530487 2.935 174.055298 6.384 186.058594 56.193001 188.074265 10.412 202.097763 24.853001 232.06427 33.93 276.09079 58.374001 304.112732 5.071 END IONS BEGIN IONS TITLE=CCMSLIB00010130553 PEPMASS=466.164 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=MCE-DRUG NAME=bacampicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=PFOLLRNADZZWEX-FFGRCDKISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130553 SCANS=829 45.033405 12.67 69.044525 5.255 70.06498 3.508 79.054062 3.758 87.026093 10.085 91.053932 2.322 106.064949 50.848999 114.037041 100.0 118.065125 4.794 127.032204 7.275 134.059952 8.522 142.032104 3.095 142.055695 2.155 157.075851 3.019 160.042709 16.886 173.531372 2.42 202.097488 4.025 END IONS BEGIN IONS TITLE=CCMSLIB00010130554 PEPMASS=466.164 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=MCE-DRUG NAME=bacampicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=PFOLLRNADZZWEX-FFGRCDKISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130554 SCANS=830 106.065033 18.715 114.03727 14.617 160.042831 37.807999 173.524841 6.521 174.055191 8.903 186.05867 88.874001 188.074432 11.047 202.097931 19.961 232.064423 58.125999 276.091034 100.0 304.113373 8.687 END IONS BEGIN IONS TITLE=CCMSLIB00010130555 PEPMASS=466.164 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=MCE-DRUG NAME=bacampicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=PFOLLRNADZZWEX-FFGRCDKISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130555 SCANS=831 45.033577 6.123 106.065109 28.073999 114.037254 38.929001 149.716904 7.661 160.042801 77.194 173.52977 5.223 174.055374 11.362 186.058533 100.0 188.074158 18.528999 202.097733 44.227001 232.064102 57.345001 276.090179 39.966 304.111511 4.644 END IONS BEGIN IONS TITLE=CCMSLIB00010130561 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130561 SCANS=837 41.038593 1.093 42.033844 0.502 43.01786 0.883 43.054218 0.264 44.049496 17.444 44.054043 0.148 45.033501 0.984 49.0331 0.255 53.013432 0.036 53.038525 0.496 53.536083 0.157 54.033764 0.243 55.017784 10.46 55.041595 0.117 55.054165 23.731001 55.056175 0.113 56.049404 1.76 57.033443 0.254 57.057247 0.067 57.06982 0.308 58.065071 0.963 59.049065 0.556 59.794003 0.075 60.044395 0.184 60.986378 0.058 62.059944 16.051001 62.063087 0.241 62.067348 0.127 64.295662 0.07 65.038445 0.29 66.046318 0.042 67.041504 0.092 67.054115 2.173 68.025459 0.17 68.049339 0.217 69.033356 0.279 69.057152 0.041 69.069763 1.466 70.028625 0.251 70.064987 0.497 71.049034 0.059 72.044258 0.272 73.028267 0.141 73.064766 0.034 77.038429 0.255 78.996902 0.115 79.051506 0.053 79.054085 8.352 79.056297 0.087 80.049294 0.282 81.033348 0.049 81.057144 0.288 81.06974 3.947 81.071846 0.047 82.052399 0.06 82.064987 3.04 83.036377 0.163 83.049019 0.386 83.060219 0.209 83.072777 0.277 83.085411 2.674 84.04425 0.162 84.068016 0.846 84.080681 0.345 85.052071 1.885 85.064629 0.043 85.075851 0.036 86.059921 1.306 87.043884 0.064 88.039124 0.054 88.075516 0.826 91.054077 1.583 92.049355 0.108 92.061974 0.04 93.057182 0.045 93.069771 0.727 94.064949 0.263 95.048973 0.357 95.060242 0.054 95.072815 0.16 95.085419 0.452 96.044312 0.071 96.080643 0.635 97.00737 0.038 97.06469 0.04 97.075844 0.529 97.101074 2.015 98.05629 0.058 98.059921 9.766 98.063103 0.092 98.083649 0.179 98.096336 0.115 99.044014 1.238 99.067741 0.128 101.059639 0.053 101.095963 0.127 105.04454 0.067 105.069748 0.496 106.064987 0.152 106.991859 0.038 107.049065 0.116 107.077065 0.077 107.085403 3.694 108.080605 0.281 109.064682 0.289 109.075874 0.083 109.088432 0.232 109.101105 0.261 110.060081 0.096 110.083534 0.039 110.096367 0.125 111.067726 0.36 111.080406 0.074 111.091522 0.115 112.039261 0.162 112.075584 0.792 114.054794 0.087 115.054108 0.083 117.069771 0.343 119.060333 0.04 119.073006 0.037 122.096382 0.147 123.091309 0.106 123.104301 0.064 124.0755 0.195 124.106766 0.07 124.111893 10.561 124.114143 0.082 124.117134 0.086 125.083359 0.135 125.095985 0.33 125.107101 0.258 126.091217 0.192 132.080872 0.062 134.096268 0.533 135.080444 0.23 136.075546 0.056 137.107208 0.037 139.000381 0.105 139.099152 0.045 140.10704 0.15 140.143417 0.095 140.996185 0.062 141.10202 0.841 149.700226 0.04 149.707321 0.092 149.713562 0.168 149.716507 0.192 149.7258 0.094 149.732071 0.038 150.091339 0.041 150.127701 0.061 151.122772 2.777 152.106842 2.13 153.090942 0.037 154.122498 0.301 155.117554 0.062 157.010956 0.09 159.00676 0.063 166.995316 0.151 167.154099 0.069 168.138245 4.047 168.990997 0.159 169.133545 0.055 170.117523 0.916 173.524353 0.087 177.138535 0.145 178.12265 0.243 194.990204 0.134 195.149002 6.778 196.090652 0.193 196.099609 0.147 196.107803 0.052 196.110138 0.058 196.112976 0.13 196.119415 0.181 196.12236 0.641 196.124634 0.115 196.133026 100.0 196.141479 0.881 196.143585 0.616 196.146851 0.316 196.149673 0.178 196.155762 0.037 196.159622 0.05 196.161987 0.112 196.166183 0.155 196.175446 0.234 196.187576 0.091 196.986267 0.135 196.994095 0.045 197.015549 0.11 197.116989 0.447 209.164673 0.05 211.180435 0.105 213.159851 0.081 214.095123 0.17 214.105865 0.117 214.110657 0.045 214.117615 0.041 214.124603 0.112 214.127945 0.191 214.131378 0.421 214.134125 0.24 214.143661 70.559998 214.153229 0.402 214.155731 0.474 214.166245 0.084 214.172989 0.046 214.184097 0.036 214.192337 0.214 214.205353 0.077 215.127808 0.05 221.164841 0.191 232.154495 0.779 239.156647 0.07 239.160873 0.179 239.163788 0.145 239.175217 32.217999 239.186615 0.131 239.189636 0.212 239.193466 0.07 240.159164 1.322 257.169617 0.218 257.172974 0.132 257.185791 34.141998 257.198181 0.16 257.201691 0.2 257.20636 0.102 257.25 0.213 258.169861 0.946 275.196625 9.22 END IONS BEGIN IONS TITLE=CCMSLIB00010130562 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130562 SCANS=838 41.0387 0.356 42.033894 1.282 43.017902 1.274 44.049511 51.469002 44.054043 0.438 45.033546 2.903 49.03186 0.246 53.038582 0.36 55.017841 5.38 55.054222 21.867001 56.04945 0.578 57.033459 0.749 57.069817 0.294 58.065094 1.98 60.044411 0.543 62.059944 47.359001 62.063087 0.711 62.067348 0.375 67.054169 5.539 68.049408 0.233 69.033463 0.369 69.069817 2.25 70.028671 0.742 70.065002 0.483 72.044235 0.326 73.028259 0.417 79.054115 16.568001 81.069771 7.25 82.065033 3.705 83.049095 0.73 83.0728 0.441 83.085442 4.402 84.080688 0.371 85.052177 0.375 86.059921 1.144 88.075516 0.269 91.054146 1.513 93.069809 1.56 95.072952 0.226 95.085472 0.521 96.080688 0.906 97.101097 3.45 98.059998 7.929 99.044022 3.651 105.069908 1.105 107.049126 0.343 107.077065 0.226 107.085442 7.37 108.080803 0.26 109.064774 0.736 109.088409 0.299 109.101158 0.728 112.075539 0.896 117.069748 1.011 124.112007 14.545 125.096001 0.948 126.091179 0.235 134.096451 0.513 135.080597 0.679 149.708023 0.232 149.713135 0.497 151.123062 0.281 152.106842 1.691 157.010956 0.267 168.138306 4.466 170.117584 2.703 178.123001 0.3 194.990036 0.395 195.148819 0.94 196.090958 0.569 196.099045 0.434 196.133026 89.538002 196.166183 0.456 196.175446 0.691 196.187576 0.27 196.986664 0.398 197.015549 0.325 197.116974 1.319 213.159805 0.238 214.095123 0.503 214.105865 0.344 214.143768 83.641998 214.192108 0.63 214.205353 0.227 232.154495 2.298 239.175354 16.922001 240.159012 0.872 257.185852 100.0 257.25 0.628 258.169891 2.791 275.196625 27.205 END IONS BEGIN IONS TITLE=CCMSLIB00010130563 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130563 SCANS=839 41.0387 0.692 42.033894 2.492 43.017902 2.475 44.049519 100.0 44.054043 0.851 45.033546 5.64 53.038582 0.7 55.017841 10.453 55.054218 42.485001 56.04945 1.122 57.033459 1.456 57.069817 0.571 58.065102 3.848 60.044411 1.055 62.059967 92.014 62.063 1.146 62.067368 0.688 67.054169 10.763 68.049408 0.454 69.033463 0.718 69.069817 4.372 70.028671 1.441 70.065002 0.938 72.044235 0.634 73.028259 0.81 79.054115 32.188999 81.069771 14.087 82.065033 7.198 83.049095 1.419 83.0728 0.856 83.085442 8.552 84.080688 0.721 85.052177 0.729 86.059921 2.223 91.054146 2.94 93.069809 3.031 95.072952 0.438 95.085472 1.012 96.080688 1.76 97.101128 6.703 98.059982 15.405 99.044022 7.094 105.069908 2.148 107.049126 0.667 107.077065 0.44 107.085449 14.32 108.080803 0.505 109.064774 1.429 109.088409 0.581 109.101189 1.415 112.075539 1.74 117.069748 1.965 124.112038 28.259001 125.096107 1.842 126.091179 0.457 134.096451 0.997 135.080597 1.319 151.123062 0.546 152.106903 2.189 157.010956 0.518 168.138351 8.676 170.117752 2.597 178.123001 0.582 195.148911 0.811 196.133209 28.268999 197.117142 0.84 214.143875 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010130564 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130564 SCANS=840 44.049492 17.726 45.033535 0.333 49.03186 0.274 55.054405 0.328 58.065029 0.255 62.059921 49.042 62.06316 0.794 62.067333 0.419 67.054146 0.381 79.054108 0.915 88.075516 0.3 97.100952 0.718 98.060356 0.384 107.085381 1.369 109.101089 0.329 124.111916 5.348 125.095856 0.789 135.080582 0.34 152.106812 1.888 168.138153 1.347 170.117493 3.019 194.990036 0.374 195.148895 1.05 196.090958 0.636 196.099045 0.484 196.132965 100.0 196.166183 0.509 196.175446 0.772 196.187576 0.301 196.986435 0.444 197.015549 0.363 197.116928 1.473 213.159805 0.265 214.094925 0.561 214.143707 93.415001 214.192062 0.704 214.205353 0.254 232.154709 0.654 239.175278 18.9 240.158936 0.973 257.18573 39.201 258.169769 2.209 275.196259 1.695 END IONS BEGIN IONS TITLE=CCMSLIB00010130565 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130565 SCANS=841 44.049522 4.096 62.059956 19.072001 124.111916 0.294 149.708023 0.232 149.713135 0.497 170.117676 0.382 194.990036 0.395 195.148361 0.241 196.133102 22.718 196.986969 0.309 214.095337 0.484 214.105865 0.344 214.143829 83.301003 214.192154 0.59 232.154434 2.298 239.175446 13.512 240.15918 0.352 257.185883 100.0 257.25 0.628 258.169983 2.791 275.196655 27.205 END IONS BEGIN IONS TITLE=CCMSLIB00010130566 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130566 SCANS=842 41.0387 0.692 42.033894 2.492 43.017902 2.475 44.049522 100.0 44.051338 1.414 44.054043 0.851 45.033546 5.64 53.038582 0.7 55.017845 10.453 55.054226 42.485001 56.04945 1.122 57.033459 1.456 57.069817 0.571 58.065102 3.848 60.044411 1.055 62.059971 92.014 62.063 1.146 62.067368 0.688 67.054169 10.763 68.049408 0.454 69.033463 0.718 69.069817 4.372 70.028671 1.441 70.065002 0.938 72.044235 0.634 73.028259 0.81 79.054123 32.188999 81.069778 14.087 82.065033 7.198 83.049095 1.419 83.0728 0.856 83.085442 8.552 84.080688 0.721 85.052177 0.729 86.059921 2.223 91.054146 2.94 93.069809 3.031 95.072952 0.438 95.085472 1.012 96.080688 1.76 97.101128 6.703 98.05999 15.405 99.044022 7.094 105.069908 2.148 107.049126 0.667 107.077065 0.44 107.085449 14.32 108.080803 0.505 109.064774 1.429 109.088409 0.581 109.101189 1.415 112.075539 1.74 117.069748 1.965 124.112045 28.259001 125.096107 1.842 126.091179 0.457 134.096451 0.997 135.080597 1.319 151.123062 0.546 152.106903 2.189 168.138412 8.676 170.117752 2.597 178.123001 0.582 195.148911 0.811 196.133209 28.268999 197.117142 0.84 214.143875 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010130567 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130567 SCANS=843 44.049496 17.726 44.051441 0.267 45.033535 0.333 49.03186 0.274 55.054405 0.328 58.065029 0.255 62.059925 49.042 62.06316 0.794 62.067333 0.419 67.054146 0.381 79.054108 0.915 88.075516 0.3 97.100952 0.718 98.060356 0.384 107.085381 1.369 109.101089 0.329 124.111916 5.348 125.095856 0.789 135.080582 0.34 152.106812 1.888 168.138153 1.347 170.117493 3.019 194.98996 0.311 195.148895 1.05 196.090958 0.636 196.099045 0.484 196.132965 100.0 196.166183 0.509 196.175446 0.772 196.187576 0.301 196.986771 0.355 197.015549 0.363 197.116928 1.473 213.159805 0.265 214.094925 0.561 214.143692 93.415001 214.192062 0.704 214.205353 0.254 232.154709 0.654 239.175278 18.9 240.158936 0.973 257.18573 39.201 258.169769 2.209 275.196259 1.695 END IONS BEGIN IONS TITLE=CCMSLIB00010130568 PEPMASS=275.197 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=MCE-DRUG NAME=Adelmidrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130568 SCANS=844 44.049522 4.096 62.059959 19.072001 124.111916 0.294 149.713135 0.497 170.117676 0.382 194.98999 0.385 195.148361 0.241 196.133102 22.718 196.987259 0.309 214.095337 0.484 214.105865 0.344 214.143829 83.301003 214.192154 0.59 232.154434 2.298 239.175461 13.512 240.15918 0.352 257.185883 100.0 257.25 0.628 258.169983 2.791 275.196655 27.205 END IONS BEGIN IONS TITLE=CCMSLIB00010130574 PEPMASS=397.165 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=MCE-DRUG NAME=Dimethylcurcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- INCHIAUX=ZMGUKFHHNQMKJI-CIOHCNBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130574 SCANS=850 45.033516 0.152 47.768131 0.21 50.015137 0.121 51.022888 2.594 53.002151 0.213 53.038548 0.307 55.017845 0.289 62.014988 0.257 63.02285 0.781 65.038467 2.635 66.046288 0.746 68.997009 1.172 74.014923 0.174 75.022781 0.165 76.030624 0.378 77.038429 5.895 78.046265 1.354 79.017723 0.112 79.054115 3.834 86.01506 0.093 87.022781 0.189 88.030617 0.656 89.038445 6.138 90.046272 4.232 91.0541 27.132 91.056686 0.394 92.025543 0.525 92.061958 1.645 94.041199 0.484 95.049019 4.102 98.014908 0.088 102.04628 7.798 103.054092 6.891 104.061913 1.691 105.033371 9.956 105.044571 0.57 105.069847 3.133 107.012619 0.215 107.049004 3.451 108.0569 0.199 109.064667 0.244 113.038452 0.329 114.04628 2.023 115.054092 5.139 116.025681 0.187 116.061905 0.456 117.033386 4.972 117.069786 0.397 118.041245 4.509 119.049088 12.486 119.051323 0.181 119.05407 0.113 119.085396 0.5 120.056915 5.836 121.02832 0.267 121.064796 0.587 122.03614 0.457 127.054092 0.298 128.061829 1.083 129.033295 0.183 129.069626 0.709 130.041245 1.729 130.077316 0.093 131.048996 9.86 132.045258 0.177 132.056885 13.728 132.059265 0.115 133.02832 8.804 133.064789 2.974 134.072464 0.166 135.043915 5.951 135.080566 0.665 136.052078 0.308 137.059647 0.444 139.054123 0.188 142.041168 0.137 143.048981 0.793 143.060318 0.361 144.056808 0.596 145.028519 0.335 145.064728 1.009 146.036285 0.719 146.072617 0.27 147.043991 4.249 147.08046 0.266 148.051834 20.715 148.058624 0.118 149.714157 0.267 149.716003 0.585 150.046249 0.297 150.053497 0.207 150.067413 10.767 150.07016 0.107 151.075302 3.004 152.061844 0.375 153.06955 0.233 155.060089 0.289 155.069992 0.383 158.072418 2.574 159.0439 2.331 159.079926 0.167 160.051834 11.433 160.067398 0.206 160.088135 0.148 161.059753 0.978 163.043945 0.271 163.054108 0.313 163.062851 0.5 163.067413 0.148 163.075378 35.435001 163.083405 0.148 164.061905 0.301 165.054489 4.578 165.069748 1.046 165.090836 6.571 166.077515 0.214 167.085449 0.146 169.064545 0.099 173.05957 0.174 173.519058 0.256 173.521423 0.11 173.524048 0.319 173.526367 0.222 174.046265 0.098 174.06752 3.583 175.039612 0.21 175.066391 0.167 175.075348 20.368999 175.089417 0.305 176.047043 4.293 176.061996 1.156 176.083221 0.529 177.06987 0.175 178.077652 0.385 179.085434 0.294 181.064667 0.455 189.069763 0.562 189.090836 14.661 190.077377 0.12 191.029297 0.511 191.051422 0.117 191.05687 0.271 191.060104 0.752 191.07016 100.0 191.080551 0.529 191.085083 1.667 191.10318 1.038 191.106461 0.682 191.123367 0.191 193.064514 0.144 193.085785 0.55 194.072418 0.355 195.080139 0.444 196.087982 0.287 197.059875 0.216 206.072113 0.118 207.080353 0.312 208.088211 0.363 209.059662 0.106 209.096207 0.182 211.075089 0.084 211.11145 0.09 213.090378 0.447 217.085876 2.176 221.096069 0.351 222.067474 0.198 223.075333 0.746 224.083237 0.742 225.091019 0.144 228.07785 0.695 231.101624 0.989 233.080795 3.067 235.075211 0.119 236.082932 0.202 237.090759 0.46 238.098862 0.573 239.07019 0.105 239.106873 0.843 240.078094 0.088 241.085983 0.854 249.091202 0.109 251.070465 0.145 251.106827 0.298 252.077835 0.12 252.114502 0.198 253.08548 0.086 255.101395 0.271 259.096222 13.3 259.126221 0.192 266.093475 0.124 267.101593 3.589 267.133972 0.181 268.109253 0.094 269.116882 0.437 281.116943 0.145 282.125153 4.196 283.096619 0.437 287.127838 1.684 297.111755 0.311 298.11969 0.296 311.12851 0.213 312.135468 0.301 313.143372 19.177 327.158936 1.107 397.163971 2.36 END IONS BEGIN IONS TITLE=CCMSLIB00010130575 PEPMASS=397.165 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=MCE-DRUG NAME=Dimethylcurcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- INCHIAUX=ZMGUKFHHNQMKJI-CIOHCNBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130575 SCANS=851 47.768509 0.259 55.018021 0.355 68.997009 1.441 79.054176 1.764 91.054291 1.886 92.062111 0.458 95.049194 0.729 102.046768 0.365 103.054298 2.715 105.033524 1.045 105.069931 3.187 107.049294 0.727 108.057083 0.244 109.064705 0.3 115.054321 0.802 117.069885 0.349 118.041496 0.887 119.049332 2.682 119.085396 0.614 120.057091 2.304 121.06498 0.722 130.041489 0.661 131.049255 2.025 132.045258 0.218 132.057098 6.953 133.028641 2.11 133.064911 3.656 135.043961 0.806 135.080643 0.817 136.052216 0.378 137.059723 0.545 145.028778 0.219 145.065063 1.179 146.036392 0.864 146.072968 0.306 147.04422 1.758 148.052063 15.684 149.714325 0.27 150.053497 0.255 150.067551 6.895 151.075333 3.692 158.07251 0.539 159.044296 0.623 160.052032 10.279 160.067398 0.254 161.059891 1.202 163.043945 0.333 163.062851 0.615 163.075531 43.556999 165.054489 5.627 165.090836 8.077 173.519058 0.315 174.06778 1.079 175.040421 0.258 175.075378 22.865 175.089417 0.375 176.047195 5.277 176.083267 0.65 189.090881 18.021 191.029297 0.629 191.070114 100.0 191.08493 2.05 191.10318 1.276 191.123367 0.234 193.085785 0.676 197.06015 0.266 213.090378 0.55 217.085876 2.675 221.095978 0.247 223.076019 0.276 224.084015 0.288 228.07785 0.855 231.101624 1.216 233.080795 3.77 237.090729 0.336 238.099197 0.353 239.107224 1.036 241.085983 1.05 251.107147 0.366 259.096222 16.349001 259.126221 0.236 267.101929 4.092 267.133972 0.222 282.125336 5.158 283.096802 0.434 287.127838 2.07 298.119812 0.312 311.12851 0.262 312.135437 0.37 313.143494 23.572001 327.158936 1.361 397.163971 2.901 END IONS BEGIN IONS TITLE=CCMSLIB00010130576 PEPMASS=397.165 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=MCE-DRUG NAME=Dimethylcurcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- INCHIAUX=ZMGUKFHHNQMKJI-CIOHCNBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130576 SCANS=852 55.018021 0.707 68.997108 2.868 79.054176 3.511 91.054291 3.754 92.062111 0.912 95.049194 1.451 102.046768 0.727 103.054298 5.404 105.033524 2.08 105.069931 6.345 107.049294 1.447 108.057083 0.487 109.064705 0.598 115.054321 1.597 117.069885 0.696 118.041496 1.766 119.049332 5.339 119.085709 0.781 120.057091 4.587 121.06498 1.437 130.041489 1.316 131.049255 4.031 132.045258 0.434 132.057098 13.843 133.028641 4.201 133.064911 7.277 135.043961 1.605 135.080643 1.626 136.052216 0.753 137.059845 1.085 145.028778 0.435 145.065063 2.346 146.036392 1.721 146.072968 0.609 147.04422 3.501 148.052063 31.223 150.053497 0.508 150.067673 13.727 151.075546 7.35 158.07251 1.072 159.044296 1.24 160.052063 20.464001 160.067398 0.505 161.059891 2.392 163.043945 0.663 163.062851 1.225 163.075531 86.712997 165.054825 1.433 165.091217 1.573 173.519699 0.491 174.067841 2.147 175.040421 0.513 175.075775 13.472 176.04718 10.505 176.083649 0.852 189.091125 1.559 191.07048 100.0 197.06015 0.529 221.095978 0.492 223.076019 0.549 224.084015 0.573 233.081421 0.586 237.090729 0.67 238.099197 0.703 239.107224 2.063 251.107147 0.728 267.101929 8.146 267.133972 0.442 282.125671 2.741 283.096802 0.865 END IONS BEGIN IONS TITLE=CCMSLIB00010130577 PEPMASS=397.165 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=MCE-DRUG NAME=Dimethylcurcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- INCHIAUX=ZMGUKFHHNQMKJI-CIOHCNBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130577 SCANS=853 47.768509 0.259 68.996681 0.426 119.085342 0.466 137.059525 0.345 150.067352 3.552 151.075089 2.618 160.051544 0.639 163.075272 1.227 165.054504 3.954 165.090836 8.077 173.518555 0.315 174.067627 0.456 175.075302 22.865 175.089417 0.375 176.047394 0.254 176.083008 0.65 189.090958 10.09 191.029251 0.629 191.070053 100.0 191.08493 2.05 191.103165 1.276 191.123367 0.234 193.085968 0.676 213.090469 0.55 217.086166 1.754 228.078049 0.855 231.101776 0.959 233.080963 2.413 241.086487 0.682 259.096375 3.015 259.126221 0.236 282.125397 5.158 287.128052 1.472 298.119812 0.312 311.128235 0.262 312.136536 0.261 313.14389 15.977 327.159729 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010130578 PEPMASS=397.165 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=MCE-DRUG NAME=Dimethylcurcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- INCHIAUX=ZMGUKFHHNQMKJI-CIOHCNBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130578 SCANS=854 119.085243 0.867 149.714325 0.381 150.067352 1.145 151.075256 1.793 165.054443 7.941 165.090775 8.246 175.075287 15.759 189.090836 25.431999 191.029373 0.513 191.069962 100.0 191.084915 1.861 191.103195 1.476 193.085587 0.862 213.09021 0.392 217.085693 3.776 228.077545 0.739 231.101501 1.716 233.080627 5.321 241.085663 1.482 259.096191 23.072001 282.124512 1.448 287.127686 2.922 311.128784 0.356 312.134644 0.522 313.143219 33.265999 327.15863 1.92 397.163971 4.095 END IONS BEGIN IONS TITLE=CCMSLIB00010130579 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palmitoylethanolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130579 SCANS=855 41.038544 4.078 42.033794 0.361 43.05418 4.455 44.049377 33.721001 44.05162 1.268 44.053974 0.403 45.033394 2.051 46.995033 0.271 53.002213 0.254 55.054161 2.877 57.069759 18.858999 57.072948 0.421 61.010441 1.456 62.018272 1.041 62.059784 100.0 62.063477 4.041 62.066067 1.924 62.069473 0.441 62.071861 0.284 67.054085 3.929 69.069687 1.351 71.085327 6.149 73.028351 0.147 79.021141 0.629 79.054085 0.305 81.069649 2.928 83.085251 1.924 85.100929 3.574 93.069977 0.296 95.085342 4.219 97.100914 0.969 109.100983 1.969 122.940491 0.282 123.116615 0.785 137.132248 0.362 148.955826 0.264 149.710449 0.146 149.71376 0.401 149.717499 0.593 152.951309 0.501 159.947647 0.342 173.521606 0.33 173.524429 0.295 173.527145 0.262 173.529465 0.289 180.946411 0.319 198.956299 0.349 212.954544 0.342 221.912354 0.338 221.948257 1.067 222.91095 0.365 239.237076 0.538 282.27951 2.117 283.263489 6.26 300.290131 8.759 END IONS BEGIN IONS TITLE=CCMSLIB00010130580 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palmitoylethanolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130580 SCANS=856 41.038525 4.078 42.033794 0.361 43.054161 4.455 44.049377 33.721001 44.05162 1.268 44.053974 0.403 45.033394 2.051 46.995033 0.271 53.002213 0.254 55.054108 2.877 57.069736 18.858999 57.072948 0.421 61.010441 1.456 62.018272 1.041 62.059784 100.0 62.063477 4.041 62.066067 1.924 62.069473 0.441 62.071861 0.284 67.054039 3.929 69.069633 1.351 71.085289 6.149 79.021141 0.629 79.054085 0.305 81.069611 2.928 83.085213 1.924 85.100891 3.574 93.070099 0.296 95.085274 4.219 97.100883 0.969 109.100945 1.969 122.940491 0.282 123.116615 0.785 137.132248 0.362 148.955826 0.264 152.951309 0.501 159.947647 0.342 173.521133 0.33 173.527145 0.262 173.529465 0.289 180.946411 0.319 198.956299 0.349 212.954544 0.342 221.912354 0.338 221.948257 1.067 222.91095 0.365 239.237076 0.538 282.279755 2.016 283.263733 6.26 300.290131 8.759 END IONS BEGIN IONS TITLE=CCMSLIB00010130581 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palmitoylethanolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130581 SCANS=857 41.038528 12.092 42.033794 1.069 43.054165 13.211 44.049416 100.0 44.051628 2.718 44.05278 2.16 44.053974 1.196 45.033424 6.081 46.995033 0.803 53.002213 0.755 55.054108 8.53 57.069756 55.925999 57.072948 1.247 57.0746 0.796 61.010483 4.318 62.018341 1.816 62.059879 98.222 62.063503 1.754 62.065655 1.909 67.054047 11.65 69.069687 4.007 71.085335 14.786 79.021141 1.865 79.054085 0.903 81.069664 8.683 83.085266 1.805 85.100967 3.356 93.070099 0.878 95.085327 8.726 109.101166 1.641 122.940491 0.838 148.955826 0.782 152.951309 1.072 173.527145 0.776 282.279694 0.812 END IONS BEGIN IONS TITLE=CCMSLIB00010130582 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palmitoylethanolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130582 SCANS=858 41.038498 0.783 43.054142 1.139 44.0494 31.378 44.051617 0.98 44.052753 0.755 45.033375 0.913 55.054108 0.651 57.069733 9.764 61.010437 1.236 62.018314 1.129 62.059845 100.0 62.063446 2.151 62.065636 2.086 62.067364 0.83 62.071861 0.308 67.054062 1.318 69.069649 1.292 71.085304 6.668 81.069649 2.267 83.085266 2.086 85.100914 3.876 95.085304 4.575 97.100945 1.051 109.10099 2.135 123.116791 0.851 152.951309 0.544 159.947952 0.293 173.521133 0.358 282.280029 2.186 283.264069 4.519 300.290894 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010130583 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palmitoylethanolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130583 SCANS=859 44.049286 22.504 44.05162 1.268 44.052628 0.683 45.033276 0.426 57.069588 2.354 61.010365 0.691 62.018124 0.556 62.059696 100.0 62.063488 4.041 62.065262 3.025 62.067352 0.852 62.069473 0.441 67.053841 0.359 69.069511 0.657 71.085106 1.779 81.069389 0.966 83.085083 0.978 85.100761 1.165 95.085114 1.779 97.100761 0.441 109.100746 1.026 123.116402 0.636 137.132248 0.362 159.947418 0.342 173.529465 0.289 180.946411 0.319 198.956299 0.349 212.954544 0.342 221.912354 0.338 221.948257 1.067 222.91095 0.365 239.237076 0.538 282.279419 1.622 283.263489 6.26 300.2901 8.759 END IONS BEGIN IONS TITLE=CCMSLIB00010130584 PEPMASS=496.271 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=MCE-DRUG NAME=BMS-986158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(nc2)c2c(cc(C(C)(C)O)cc2)n3[C@H](c2ccccc2)C2CCOCC2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 INCHIAUX=KGERZPVQIRYWRK-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130584 SCANS=860 41.038647 0.886 43.017887 1.612 50.015141 1.081 51.022961 3.064 55.054256 0.236 59.049126 0.994 62.015049 0.342 63.022915 2.581 65.038544 21.987 65.040588 0.249 67.054085 2.201 68.049438 0.508 74.01503 0.482 75.022842 0.346 76.030724 0.86 77.038551 3.514 78.046379 2.072 79.054131 0.285 80.049408 0.7 83.049004 0.973 86.015038 0.246 87.022865 0.97 88.018051 0.224 88.030678 0.19 89.038521 0.484 91.054138 52.144001 91.05677 0.6 91.060326 0.399 95.049103 4.35 97.064835 0.378 98.015015 0.409 99.02282 0.174 102.046379 4.161 103.054161 0.993 105.033424 0.384 105.044685 0.896 105.06971 1.362 110.015015 0.274 111.022812 0.462 113.038506 0.918 114.033722 0.368 114.046295 0.249 115.054123 6.585 116.061996 1.672 117.069763 2.372 118.052475 0.188 118.065041 0.866 119.049187 0.355 119.060318 0.758 126.046371 1.395 127.054199 5.583 128.049484 0.173 128.056396 0.361 128.061996 58.571999 128.064178 0.465 128.067154 0.453 129.044785 0.309 129.066711 0.182 129.069778 100.0 129.071976 1.315 129.075455 0.759 129.078629 0.375 131.08548 7.839 137.038498 1.66 138.033722 0.329 138.04631 0.302 139.054184 1.185 140.049393 1.187 141.05722 0.318 141.069748 9.13 142.077621 10.795 143.060394 0.31 143.085312 0.679 145.064682 0.842 145.101151 3.507 149.038467 0.179 149.707001 0.32 149.713409 0.285 149.716003 1.004 149.717957 0.339 149.721695 0.353 149.729004 0.178 150.046265 1.798 152.049423 0.226 152.061996 0.261 155.060226 0.664 155.085342 0.226 157.101089 23.898001 161.0383 0.189 161.070877 0.291 162.046494 0.209 163.054153 0.919 164.049484 2.839 164.061844 0.222 165.044861 0.301 165.057281 0.657 165.069946 0.576 166.052612 0.181 166.065109 1.422 167.060394 1.511 167.072845 1.035 168.068176 3.133 169.076004 2.393 173.522247 0.649 173.524841 0.712 173.529999 0.536 177.102234 0.499 179.060486 0.317 181.07605 0.304 182.083939 0.331 184.075684 0.209 185.070999 0.791 192.068115 2.484 193.075989 5.147 194.071274 0.426 194.083878 0.626 195.09166 1.287 204.068268 0.241 205.076126 0.842 206.083923 1.993 207.079193 0.264 207.091751 1.885 208.087067 0.283 208.099564 0.359 209.107437 0.737 210.078674 0.352 211.086716 1.421 212.094604 0.274 216.067947 0.18 218.07135 0.402 218.083984 0.63 219.079178 1.278 219.091827 2.032 220.087021 23.663 220.099701 0.271 221.071381 0.214 221.094849 7.617 222.102692 0.948 223.087021 0.182 226.110184 4.721 227.117844 0.393 233.071045 0.313 233.09491 0.506 234.102646 2.264 235.086578 0.378 235.110489 2.459 236.118347 9.014 237.10231 0.974 238.10994 0.249 248.082108 0.454 248.094498 0.891 249.102356 1.266 250.110214 0.261 251.117828 1.267 252.125702 0.196 253.133621 0.712 258.099823 0.289 260.118408 0.36 261.102264 0.559 261.127533 0.575 262.097473 9.007 262.109955 0.272 262.133881 0.21 263.105347 6.773 264.113098 2.925 264.122589 2.53 264.125793 0.57 265.133575 0.588 266.129059 0.225 267.14975 0.311 276.113281 0.797 276.149933 0.737 277.121124 0.479 277.13385 0.365 278.129028 34.195 278.147247 0.234 279.13681 44.222 279.154785 0.304 292.144592 0.196 293.15271 1.489 294.160492 18.322001 304.156708 0.441 306.135834 0.596 321.159027 1.217 322.166504 6.579 496.270081 13.887 END IONS BEGIN IONS TITLE=CCMSLIB00010130585 PEPMASS=496.271 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=MCE-DRUG NAME=BMS-986158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(nc2)c2c(cc(C(C)(C)O)cc2)n3[C@H](c2ccccc2)C2CCOCC2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 INCHIAUX=KGERZPVQIRYWRK-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130585 SCANS=861 65.038345 2.839 67.054085 6.106 83.049004 2.699 91.054054 96.209999 91.060326 1.108 97.064835 1.049 105.033424 1.064 105.06971 3.778 115.054092 8.064 116.062111 1.12 117.069733 6.581 128.061905 5.773 129.069748 100.0 129.078629 1.04 131.08548 21.743999 141.069595 1.401 142.077606 13.963 143.085312 1.884 145.101151 9.727 157.10112 35.769001 173.525116 1.808 173.529999 1.486 195.091888 1.481 206.084335 1.349 219.091934 1.675 221.094986 4.763 226.110489 2.149 236.118683 16.965 253.133698 1.975 261.127533 1.595 264.122589 7.018 276.149933 2.045 278.129578 31.77 279.137238 41.028 293.152863 4.129 294.160614 50.823002 304.156708 1.223 306.135834 1.653 321.159027 3.376 322.166504 18.249001 496.270081 38.519001 END IONS BEGIN IONS TITLE=CCMSLIB00010130586 PEPMASS=496.271 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=MCE-DRUG NAME=BMS-986158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(nc2)c2c(cc(C(C)(C)O)cc2)n3[C@H](c2ccccc2)C2CCOCC2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 INCHIAUX=KGERZPVQIRYWRK-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130586 SCANS=862 65.038345 2.839 67.054039 6.106 83.048927 2.699 91.054001 96.209999 91.060326 1.108 105.033424 1.064 105.069595 3.778 115.054031 8.064 116.062111 1.12 117.069687 6.581 128.061844 5.773 129.069702 100.0 129.078629 1.04 131.085464 21.743999 141.069595 1.401 142.077591 13.963 143.085312 1.884 145.101135 7.543 157.101135 13.605 173.530869 1.245 195.091888 1.481 206.084335 1.349 219.091934 1.675 221.094986 4.763 226.110489 2.149 236.118805 16.965 253.133698 1.975 261.127533 1.595 264.122772 7.018 278.1297 31.77 279.137543 31.987 293.153412 1.196 294.161133 11.999 306.135834 1.653 321.159515 2.594 322.167389 3.773 END IONS BEGIN IONS TITLE=CCMSLIB00010130587 PEPMASS=496.271 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=MCE-DRUG NAME=BMS-986158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(nc2)c2c(cc(C(C)(C)O)cc2)n3[C@H](c2ccccc2)C2CCOCC2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 INCHIAUX=KGERZPVQIRYWRK-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130587 SCANS=863 129.069412 4.821 157.100769 4.556 173.525116 4.694 322.166473 7.033 496.27002 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130588 PEPMASS=496.271 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=MCE-DRUG NAME=BMS-986158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(nc2)c2c(cc(C(C)(C)O)cc2)n3[C@H](c2ccccc2)C2CCOCC2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 INCHIAUX=KGERZPVQIRYWRK-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130588 SCANS=864 67.054153 4.612 83.049103 2.242 91.054146 54.323002 97.064835 1.096 105.069878 2.751 115.054207 4.138 117.069855 2.827 128.062134 1.407 129.069809 100.0 131.085495 19.070999 142.077652 6.065 145.101151 10.16 157.101135 37.362 173.529282 1.553 236.118332 5.925 253.133698 1.577 264.121826 1.886 276.149933 2.136 278.12915 9.822 279.136993 42.855 293.15271 4.313 294.160492 53.085999 304.156708 1.278 321.15863 3.527 322.166321 19.062 496.271301 1.748 END IONS BEGIN IONS TITLE=CCMSLIB00010130589 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetrandrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc(cc1)C[C@H]1c3c(Oc4c(OC)cc5CCN(C)[C@@H](Cc6ccc(cc6)O2)c5c4)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130589 SCANS=865 42.033878 4.395 58.064922 4.93 79.054153 2.591 91.054199 2.891 95.049118 1.869 103.054153 4.21 105.069839 2.808 115.054192 7.673 116.049477 1.811 117.057396 1.563 118.065117 2.777 130.065109 10.339 131.049103 2.365 131.072906 19.113001 132.080765 16.202 133.052078 1.577 133.088562 5.172 137.059708 3.878 143.049149 2.587 144.08075 7.3 145.088593 7.944 146.060135 3.768 146.096375 48.000999 147.06781 6.416 148.075607 9.947 149.083466 6.018 149.714355 8.629 149.716522 9.653 150.046387 3.672 152.061996 3.941 158.060043 3.52 159.067841 5.538 160.075729 4.706 161.083511 9.989 162.091324 18.495001 163.05426 2.581 165.069992 2.904 169.064865 1.528 173.515274 3.773 173.521408 3.952 173.523972 7.498 173.527023 5.973 173.532761 3.346 174.046494 1.896 174.067825 1.79 174.091507 100.0 175.063034 3.146 175.075455 4.868 175.09938 6.752 176.062149 10.435 176.07074 5.001 176.107132 37.278 177.069931 3.202 177.078537 16.063999 178.07782 6.806 181.064728 1.46 187.054337 2.731 188.070633 2.166 189.069916 7.198 190.064926 1.428 190.078125 1.792 190.086273 22.718 191.072815 1.881 191.085632 3.896 191.094116 41.012001 192.101959 23.858999 195.080139 1.432 200.062088 3.366 202.077728 4.565 204.102051 5.228 227.10675 5.947 381.181763 20.985001 623.313232 10.635 END IONS BEGIN IONS TITLE=CCMSLIB00010130590 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetrandrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc(cc1)C[C@H]1c3c(Oc4c(OC)cc5CCN(C)[C@@H](Cc6ccc(cc6)O2)c5c4)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130590 SCANS=866 58.064922 4.93 137.059708 3.878 145.08876 5.266 146.096298 22.419001 160.075775 3.597 162.091354 18.495001 173.515274 3.773 173.527679 5.973 173.532761 3.346 174.091522 100.0 175.075378 4.868 175.099472 6.752 176.107147 15.683 177.07869 3.834 190.086197 13.22 191.094238 20.250999 192.101959 12.998 204.102051 5.228 227.10675 5.947 381.182373 18.396999 623.313232 10.635 END IONS BEGIN IONS TITLE=CCMSLIB00010130591 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetrandrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc(cc1)C[C@H]1c3c(Oc4c(OC)cc5CCN(C)[C@@H](Cc6ccc(cc6)O2)c5c4)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130591 SCANS=867 145.08876 5.266 146.096268 22.419001 160.075775 3.597 162.091385 18.495001 173.527679 5.973 174.091492 100.0 175.099304 4.163 176.107101 13.173 177.07869 3.834 190.086349 13.22 191.094315 7.335 192.101562 7.511 204.102066 4.536 227.106171 3.823 381.181793 11.072 END IONS BEGIN IONS TITLE=CCMSLIB00010130592 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetrandrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc(cc1)C[C@H]1c3c(Oc4c(OC)cc5CCN(C)[C@@H](Cc6ccc(cc6)O2)c5c4)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130592 SCANS=868 173.515274 35.473999 173.533737 26.787001 623.313232 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130593 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetrandrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc(cc1)C[C@H]1c3c(Oc4c(OC)cc5CCN(C)[C@@H](Cc6ccc(cc6)O2)c5c4)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130593 SCANS=869 58.064922 14.021 137.059708 11.03 146.09639 20.282 162.091293 28.52 173.531921 9.515 174.091629 100.0 175.075378 13.845 175.099564 19.202999 176.107193 44.605 190.085968 24.882 191.094208 57.596001 192.102188 36.969002 204.102051 14.87 227.107132 16.913 381.182709 52.323002 END IONS BEGIN IONS TITLE=CCMSLIB00010130599 PEPMASS=501.272 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=MCE-DRUG NAME=MK-1775 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130599 SCANS=875 41.349598 0.311 41.351749 0.353 42.033859 6.365 43.041698 1.003 44.0495 1.161 49.134422 1.794 49.137337 1.207 53.693829 1.04 53.697117 1.286 55.054432 0.329 55.694828 1.197 55.698402 1.475 56.04945 8.722 57.05727 2.577 58.065098 27.025999 58.068447 0.688 65.038544 0.166 68.049309 0.45 70.065048 100.0 70.069191 1.37 70.07196 2.006 70.074051 0.929 70.07663 0.494 71.072884 42.276001 71.077187 0.846 71.079895 0.774 72.080711 6.658 82.065071 0.692 83.060318 1.281 84.080727 0.763 85.075981 4.585 91.054161 2.652 93.069847 0.266 95.060547 0.264 96.044266 0.605 97.076012 5.171 98.083839 5.059 99.091675 3.346 104.049393 0.564 105.057175 0.329 106.065063 1.571 110.059891 0.283 116.049469 0.225 117.057281 1.751 118.065094 10.187 118.075218 0.298 119.060257 0.165 119.072998 1.685 120.055534 0.145 120.080818 1.083 129.044815 0.14 130.065155 1.686 131.06044 0.398 131.072937 0.868 132.068497 0.705 132.080887 4.795 133.076019 1.008 133.088699 1.122 134.08374 0.901 134.096497 0.716 135.091705 0.926 136.075714 5.915 138.091507 0.417 143.060486 0.35 144.055695 0.253 144.081009 1.381 145.039185 0.324 145.06369 0.316 145.076096 0.869 145.088837 0.902 146.071579 0.281 146.096481 0.681 147.091782 0.86 148.086914 0.434 148.098846 0.295 149.710205 0.22 149.712372 0.432 149.715881 1.061 149.718414 0.66 149.721512 0.228 155.060394 0.187 157.063583 0.291 157.076096 0.255 158.07135 0.847 158.084305 0.288 158.096848 0.386 159.079117 0.46 159.091888 0.583 160.087097 3.951 160.099976 0.498 161.071182 2.963 161.107635 2.716 169.076355 0.48 170.07135 0.747 170.09671 0.609 172.087219 0.947 173.107803 1.494 173.521729 0.371 173.524139 0.56 173.526688 0.327 173.52861 0.462 173.531189 0.405 174.115768 1.708 175.110535 0.481 175.123459 7.409 176.131287 5.618 183.066483 0.163 183.079849 0.352 184.074539 0.149 184.087357 2.9 185.071259 2.953 185.082199 0.195 185.09552 0.438 186.103149 0.852 187.061798 1.615 190.134369 0.434 191.142242 0.52 195.066528 0.17 197.082352 0.38 198.077271 0.154 199.0979 0.45 200.082336 0.292 200.105881 0.165 201.113632 2.084 206.09404 0.284 207.065826 0.285 209.082748 0.832 210.067337 0.328 211.084244 0.412 211.100281 0.356 212.082443 1.333 212.092896 0.162 213.077271 0.146 214.073135 0.285 215.129791 1.724 216.113815 0.486 216.13765 1.061 217.145386 0.391 223.061264 0.25 224.093552 0.876 224.119049 0.355 225.077393 0.496 226.109772 0.649 227.093369 8.422 229.084 0.41 229.108963 0.623 235.062073 0.583 237.077988 0.803 238.072723 0.278 238.108917 0.606 239.093262 0.835 239.117874 0.294 240.088196 0.35 250.072891 0.9 252.089417 0.826 252.124298 0.168 254.104279 0.924 265.120056 0.211 267.098877 0.299 267.126648 0.489 273.115112 0.473 275.129883 0.306 276.087952 0.162 288.089081 0.479 298.1091 0.143 300.125122 0.888 301.136749 0.259 302.104675 0.335 302.141174 0.674 303.101105 0.667 313.122894 0.721 313.13205 0.135 314.13916 1.367 315.137634 1.708 316.111267 0.351 316.156555 0.505 317.115173 0.601 318.122009 0.276 324.125702 0.28 325.12146 0.637 326.127197 0.253 326.131989 1.406 327.13623 2.588 328.118195 0.742 328.15387 0.588 329.115234 1.103 329.152557 2.886 331.131134 1.035 338.131012 0.311 339.137085 0.807 340.14505 0.835 341.114777 0.299 341.152191 2.853 342.123322 0.155 342.13443 1.247 343.130737 3.453 343.168945 1.7 344.139648 0.875 345.147583 0.753 353.15387 0.325 354.148529 0.559 355.129822 1.259 355.16803 1.241 356.125214 0.244 356.131348 1.546 356.138031 0.769 357.132538 0.267 357.146057 16.601 358.151825 0.95 359.159851 0.37 367.13089 0.36 368.169128 0.308 369.146606 1.842 369.185272 0.332 370.142975 12.598 371.148682 1.014 371.153961 11.922 371.161652 0.844 372.113617 0.273 372.158051 18.57 374.138672 0.351 375.15799 0.667 382.142853 3.699 383.151215 1.681 383.157837 0.839 384.158508 4.643 385.16629 5.042 386.17392 1.786 387.178101 0.256 388.188721 1.005 396.16098 0.257 397.179077 0.701 398.173828 9.59 399.181274 2.551 400.189301 0.476 400.225891 1.909 410.174011 0.413 411.18161 0.675 412.189301 0.725 413.188965 0.366 414.194489 0.989 416.184326 0.398 424.188324 1.025 426.205231 2.278 427.200348 5.985 428.1521 0.289 428.220215 9.777 440.257263 0.467 441.215637 1.749 441.267456 0.586 442.079651 0.588 442.223236 79.389 443.227051 0.577 445.211395 0.569 460.2341 4.511 483.261841 58.320999 483.4245 0.419 484.264801 0.346 501.272156 70.736 502.275574 0.463 END IONS BEGIN IONS TITLE=CCMSLIB00010130600 PEPMASS=501.272 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=MCE-DRUG NAME=MK-1775 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130600 SCANS=876 41.349598 0.311 41.351749 0.353 42.033852 6.365 43.041698 1.003 44.049496 1.161 49.134422 1.794 49.137337 1.207 53.693829 1.04 53.697117 1.286 55.054432 0.329 55.694828 1.197 55.698402 1.475 56.04945 8.722 57.057266 2.577 58.065098 27.025999 58.068447 0.688 68.049309 0.45 70.065048 100.0 70.069191 1.37 70.07196 2.006 70.074051 0.929 70.07663 0.494 71.072884 42.276001 71.077187 0.846 71.079895 0.774 72.080711 6.658 82.065071 0.692 83.060326 1.281 84.080727 0.763 85.075989 4.585 91.054123 2.652 93.069946 0.266 95.060547 0.264 96.044144 0.605 97.076019 5.171 98.083847 5.059 99.091675 3.346 104.049347 0.564 105.057175 0.329 106.065071 1.571 110.059761 0.283 117.057304 1.751 118.065102 10.187 118.075218 0.298 119.072998 1.685 120.080841 1.083 130.065201 1.686 131.060699 0.398 131.072937 0.868 132.068542 0.705 132.080887 4.795 133.07605 1.008 133.088699 1.122 134.08374 0.901 134.096497 0.716 135.091766 0.926 136.075745 5.915 138.091507 0.417 143.060486 0.35 144.081055 1.381 145.039185 0.324 145.06369 0.316 145.076172 0.869 145.088837 0.902 146.071579 0.281 146.096481 0.681 147.091782 0.86 148.087036 0.405 148.098846 0.295 149.714661 0.396 157.063583 0.291 157.07605 0.255 158.071365 0.847 158.084305 0.288 158.096848 0.386 159.079117 0.46 159.091888 0.583 160.087173 3.951 160.100189 0.498 161.071274 2.963 161.107635 2.716 169.076355 0.48 170.071396 0.747 170.09671 0.609 172.087311 0.947 173.107803 1.494 173.525879 0.506 173.529053 0.462 173.531189 0.405 174.115768 1.708 175.123459 7.409 176.131287 5.618 183.079849 0.352 184.087524 2.9 185.07132 2.953 185.09552 0.438 186.103271 0.852 187.06192 1.615 190.134369 0.434 191.142242 0.52 197.08252 0.38 199.098038 0.45 200.082336 0.292 201.114075 0.517 206.09404 0.284 207.065826 0.285 209.082886 0.832 210.067337 0.328 211.084244 0.412 211.100281 0.356 212.082443 1.333 214.073135 0.285 215.130005 1.724 216.113815 0.486 216.13765 1.061 217.145386 0.391 224.093674 0.876 224.119049 0.355 225.077377 0.496 226.109772 0.649 227.093521 8.422 229.084 0.41 229.108963 0.623 235.062073 0.583 237.077988 0.803 238.073151 0.278 238.108917 0.606 239.093262 0.835 239.117874 0.294 240.088196 0.35 250.072968 0.9 252.089417 0.826 254.104279 0.924 267.098877 0.299 267.126648 0.489 273.115112 0.473 275.129883 0.306 288.089081 0.479 300.125641 0.888 301.136749 0.259 302.104675 0.335 302.141479 0.674 303.101105 0.667 313.122894 0.721 314.139008 1.367 315.137634 1.708 316.111267 0.351 316.156555 0.505 317.115173 0.601 318.122009 0.276 324.125702 0.28 325.12146 0.637 326.131989 1.406 327.136627 2.588 328.118195 0.742 328.15387 0.588 329.115326 1.103 329.152832 2.886 331.131134 1.035 338.131012 0.311 339.137085 0.807 340.14505 0.835 341.114777 0.299 341.152191 2.853 342.13443 1.247 343.13089 3.453 343.168945 1.7 344.139648 0.875 345.147583 0.753 353.15387 0.325 354.149139 0.559 355.129852 1.259 355.168243 1.241 356.131348 1.546 356.138245 0.769 357.146179 16.601 358.151825 0.95 359.159851 0.37 367.13089 0.36 368.169128 0.308 369.146667 1.842 369.185272 0.332 370.143372 12.598 371.153961 11.922 372.113617 0.273 372.158325 18.57 374.138672 0.351 375.15799 0.667 382.142975 3.699 383.151215 1.681 383.157837 0.839 384.1586 4.643 385.166351 5.042 386.174103 1.786 387.178101 0.256 388.188721 1.005 396.16098 0.257 397.179077 0.701 398.174011 9.59 399.181335 2.551 400.189301 0.476 400.225891 1.909 410.174011 0.413 411.18161 0.675 412.189301 0.725 413.188965 0.366 414.194489 0.989 416.184326 0.398 424.188324 1.025 426.205231 2.278 427.201233 5.985 428.1521 0.289 428.220367 9.777 440.257263 0.467 441.215942 1.749 441.267456 0.586 442.079651 0.588 442.223236 79.389 443.227051 0.577 445.211395 0.569 460.2341 4.511 483.261871 58.320999 483.4245 0.419 484.264801 0.346 501.272156 70.736 502.275574 0.463 END IONS BEGIN IONS TITLE=CCMSLIB00010130601 PEPMASS=501.272 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=MCE-DRUG NAME=MK-1775 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130601 SCANS=877 41.349598 0.311 41.351749 0.353 42.033813 6.365 43.041634 1.003 44.049454 1.161 56.049404 8.722 57.057209 2.577 58.065029 27.025999 58.068447 0.688 58.070049 0.514 68.049309 0.45 70.06498 100.0 70.06942 1.37 70.071938 2.006 70.073944 0.929 70.07663 0.494 71.072823 42.276001 71.077187 0.846 71.079895 0.774 72.080643 6.658 82.065018 0.692 83.060242 1.281 84.080673 0.763 85.075912 4.585 91.054123 2.652 93.069946 0.266 95.060547 0.264 96.044144 0.605 97.075935 5.171 98.083748 5.059 99.091568 3.177 104.049347 0.564 105.057175 0.329 106.065056 1.571 110.059761 0.283 117.057304 1.751 118.065079 10.187 118.075218 0.298 119.072906 1.685 120.080833 1.083 130.065186 1.686 131.060699 0.398 131.072922 0.868 132.068542 0.705 132.080826 4.795 133.07605 1.008 133.088608 1.122 134.08374 0.901 134.096344 0.716 135.09166 0.926 136.075745 5.915 138.091507 0.417 143.060486 0.35 144.080978 1.381 145.039185 0.324 145.06369 0.316 145.076172 0.869 145.088882 0.902 146.071579 0.281 146.096451 0.681 147.091797 0.86 148.087036 0.405 148.098846 0.295 157.063583 0.291 157.07605 0.255 158.071365 0.847 158.084305 0.288 158.096848 0.386 159.079117 0.46 159.092056 0.583 160.087173 3.951 160.100098 0.498 161.071228 2.963 161.107635 2.716 169.076355 0.48 170.071396 0.747 170.09671 0.609 172.087311 0.947 173.107742 1.494 173.529053 0.462 174.115707 0.983 175.123352 2.719 176.13121 2.094 183.079849 0.352 184.087494 2.9 185.071335 2.953 185.09552 0.438 186.103271 0.852 187.06192 1.615 190.134369 0.434 191.141983 0.52 197.08252 0.38 199.098038 0.45 200.082336 0.292 201.114075 0.517 206.094955 0.257 207.065826 0.285 209.082886 0.832 210.067337 0.328 211.084244 0.412 211.100281 0.356 212.082413 1.333 214.073135 0.285 215.130035 1.724 216.113998 0.486 216.137573 1.061 217.145386 0.391 224.093674 0.876 224.119049 0.355 225.077377 0.496 226.109772 0.649 227.093552 8.422 229.084 0.41 229.108963 0.623 235.062073 0.583 237.077988 0.803 238.073151 0.278 238.108917 0.606 239.092972 0.835 239.117874 0.294 240.088196 0.35 250.072968 0.9 252.089417 0.826 254.104279 0.924 267.098877 0.299 267.127777 0.255 273.115112 0.473 275.129883 0.306 288.089081 0.479 300.125641 0.888 301.136749 0.259 302.104675 0.335 302.141479 0.674 303.100952 0.667 313.122894 0.721 314.139099 1.367 315.137909 1.708 316.111267 0.351 316.156555 0.505 317.115784 0.601 318.122009 0.276 324.125702 0.28 325.12146 0.637 326.131989 1.406 327.136627 2.588 328.118195 0.742 328.15387 0.588 329.114868 1.103 329.152649 2.886 331.13089 1.035 338.131012 0.311 339.137085 0.807 340.14505 0.835 341.114777 0.299 341.152466 2.853 342.134399 1.247 343.131165 3.453 343.16922 1.7 344.139648 0.875 345.147583 0.753 353.15387 0.325 354.149139 0.559 355.129852 1.259 355.168823 1.241 356.131348 1.546 357.146301 16.601 358.15155 0.95 359.159851 0.37 367.13089 0.36 368.169128 0.308 369.146912 1.842 370.143036 12.598 371.153503 11.922 372.113617 0.273 372.158478 18.57 374.138672 0.351 375.158112 0.667 382.14325 3.699 383.157837 0.839 384.15863 4.643 385.166748 3.171 386.174652 1.786 387.178101 0.256 396.16098 0.257 398.174286 9.59 399.181183 1.482 400.189301 0.476 410.174011 0.413 411.182007 0.399 412.188904 0.487 413.188965 0.366 414.195496 0.383 426.202026 0.494 427.201355 4.78 428.221313 1.113 441.216797 1.749 442.224274 8.831 445.211792 0.569 460.236084 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010130602 PEPMASS=501.272 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=MCE-DRUG NAME=MK-1775 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130602 SCANS=878 53.693829 1.471 53.697117 1.818 55.694828 1.692 55.698402 2.086 70.064796 1.386 149.714661 0.56 173.531189 0.572 428.220703 0.493 442.222839 2.199 460.234253 0.968 483.26178 82.448997 483.4245 0.593 484.264801 0.489 501.272156 100.0 502.275574 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010130603 PEPMASS=501.272 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=MCE-DRUG NAME=MK-1775 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130603 SCANS=879 42.033962 2.64 43.04179 0.854 44.049599 0.611 49.134422 2.26 49.137337 1.52 55.054432 0.414 56.049572 4.001 57.057396 1.411 58.065208 20.677 70.06517 78.43 70.068871 1.236 70.072067 0.659 70.074257 0.602 71.072983 32.099998 72.080803 6.375 82.06517 0.513 83.060509 0.693 84.080795 0.75 85.076096 3.934 97.076134 4.725 98.083954 5.779 99.091782 4.215 106.06514 0.355 118.065376 1.175 119.073303 0.661 120.080856 0.535 130.065277 0.468 131.072952 0.573 132.081009 3.198 133.088867 0.833 134.096756 0.548 135.092056 0.459 136.07579 0.876 144.081192 0.887 145.08873 0.394 146.096527 0.651 147.091721 0.453 159.09166 0.522 160.087204 0.964 160.100311 0.446 161.071472 0.74 161.107651 2.017 173.10788 1.611 173.525879 0.637 174.115799 2.151 175.123489 9.332 176.131317 7.076 184.087662 0.74 185.071213 0.545 191.142532 0.575 206.093216 0.358 212.082504 0.801 215.129913 0.673 216.113586 0.495 216.137787 0.738 227.093414 2.256 239.093597 0.93 267.126068 0.616 303.101379 0.513 314.138794 0.736 315.136963 0.895 317.113922 0.369 329.116547 0.505 329.153778 0.655 331.131439 0.975 341.151794 2.538 342.134583 0.521 343.130219 1.657 343.168518 1.273 355.167175 0.862 356.138245 0.968 357.145905 10.665 358.152283 0.702 369.146393 2.181 369.185272 0.418 370.145813 2.085 371.154755 9.117 372.15799 10.622 375.157867 0.768 382.142334 2.089 383.151215 2.117 384.158478 1.779 385.166107 6.351 386.173248 1.496 388.188721 1.266 397.179077 0.883 398.173706 10.239 399.181427 3.213 400.225891 2.404 411.181396 0.851 412.189545 0.914 414.194092 1.246 416.184326 0.502 424.188324 1.291 426.205933 2.87 427.201111 7.539 428.1521 0.364 428.220245 12.315 440.257263 0.589 441.214996 1.968 441.267456 0.739 442.079651 0.74 442.223145 100.0 443.227051 0.727 445.210999 0.682 460.233856 5.682 483.262268 15.188 END IONS BEGIN IONS TITLE=CCMSLIB00010130604 PEPMASS=727.285 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=MCE-DRUG NAME=RG7112 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 INCHIAUX=QBGKPEROWUKSBK-QPPIDDCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130604 SCANS=880 41.038662 6.021 42.03392 0.289 44.979328 0.812 46.994987 0.455 54.033909 0.188 56.049488 0.71 57.03347 6.776 59.049091 0.891 62.989902 7.04 65.005493 11.282 68.049454 1.455 69.044716 0.522 70.065033 0.518 78.984802 8.66 80.049461 0.712 81.000336 0.494 82.052567 0.216 82.065094 0.601 83.060333 4.269 84.062347 0.289 84.068184 15.917 84.080605 0.346 85.010536 1.084 85.075989 0.65 96.080727 0.626 97.076027 9.893 97.088631 0.199 98.083817 0.322 98.096275 1.352 103.021263 0.122 108.080894 0.422 112.063118 5.648 113.071312 0.555 121.011192 0.691 121.021317 0.312 121.03183 100.0 121.033997 0.474 121.036835 0.231 121.040527 0.811 121.047485 0.779 121.051567 0.439 125.015358 1.184 125.107384 2.569 149.713974 0.352 149.716156 0.543 149.718643 0.138 150.058578 0.376 153.046707 1.222 153.102432 5.057 163.031067 0.498 173.51236 0.283 173.517029 0.547 173.521149 0.208 173.524582 0.831 173.527191 0.243 173.530548 0.613 176.074554 0.82 176.107086 0.537 177.069611 0.308 181.042007 1.891 188.075165 0.368 191.085312 2.221 204.093079 9.708 204.138443 0.725 205.100891 25.565001 207.116745 1.526 219.112747 0.328 233.041718 0.375 233.095947 46.014 247.145309 0.932 251.106369 2.818 275.039581 0.277 318.04599 0.42 727.283813 4.025 END IONS BEGIN IONS TITLE=CCMSLIB00010130605 PEPMASS=727.285 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=MCE-DRUG NAME=RG7112 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 INCHIAUX=QBGKPEROWUKSBK-QPPIDDCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130605 SCANS=881 44.979214 0.657 46.994934 0.455 56.04932 0.553 57.033428 6.776 59.049057 0.891 62.989838 3.51 65.005447 11.282 68.049164 0.435 70.064926 0.518 78.984718 2.174 80.049423 0.712 81.000237 0.494 82.065048 0.601 83.060234 4.269 84.062347 0.289 84.068153 15.917 84.080284 0.272 85.010468 1.084 85.075989 0.65 96.080612 0.607 97.07592 4.032 98.08374 0.322 98.09626 1.352 108.080956 0.422 112.063118 5.648 113.071312 0.555 121.011192 0.691 121.021317 0.312 121.031853 100.0 121.040527 0.811 121.047485 0.779 121.051567 0.439 125.015358 1.184 125.107414 2.569 150.058578 0.376 153.046707 1.222 153.102432 5.057 163.031067 0.498 173.51236 0.283 173.517029 0.547 173.526047 0.597 173.530548 0.613 176.074554 0.82 176.10704 0.537 177.069611 0.308 181.042007 1.891 188.075165 0.368 191.085327 2.221 204.093231 9.708 204.138275 0.725 205.101028 25.565001 207.116745 1.526 219.112747 0.328 233.041718 0.375 233.096054 46.014 247.145309 0.932 251.106369 2.818 275.039581 0.277 318.04599 0.42 727.283813 4.025 END IONS BEGIN IONS TITLE=CCMSLIB00010130606 PEPMASS=727.285 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=MCE-DRUG NAME=RG7112 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 INCHIAUX=QBGKPEROWUKSBK-QPPIDDCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130606 SCANS=882 44.979214 1.238 46.994816 0.858 56.04932 1.042 57.033298 12.767 59.048874 1.678 62.989689 6.614 65.005302 21.257999 68.049164 0.819 70.064926 0.975 78.984589 4.096 80.04924 1.342 81.000237 0.932 82.064888 1.133 83.060089 8.044 84.067917 26.374001 84.080284 0.513 85.010323 2.042 85.0756 0.737 96.080429 1.143 97.075783 7.598 98.083611 0.607 98.096138 2.548 112.062874 10.531 121.031593 100.0 121.040527 1.528 121.047485 1.468 121.051567 0.827 125.015205 2.231 125.107155 2.424 153.046631 1.989 153.102158 4.283 163.031052 0.86 173.526047 1.126 176.07489 0.738 176.10704 1.012 181.04248 0.511 191.085327 1.235 204.093002 7.893 205.1008 6.251 207.116196 0.936 219.112747 0.617 233.095978 5.349 END IONS BEGIN IONS TITLE=CCMSLIB00010130607 PEPMASS=727.285 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=MCE-DRUG NAME=RG7112 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 INCHIAUX=QBGKPEROWUKSBK-QPPIDDCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130607 SCANS=883 121.031776 4.729 173.51236 2.203 173.530548 4.779 181.041519 2.176 204.138077 5.651 205.100815 7.928 207.117065 2.585 233.09584 100.0 251.1064 21.962 275.039581 2.158 318.04599 3.273 727.283813 31.367001 END IONS BEGIN IONS TITLE=CCMSLIB00010130608 PEPMASS=727.285 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=MCE-DRUG NAME=RG7112 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 INCHIAUX=QBGKPEROWUKSBK-QPPIDDCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130608 SCANS=884 46.995121 0.288 57.033615 4.6 59.049328 0.606 62.990078 2.208 65.005684 6.647 78.985054 0.863 80.049782 0.368 82.065239 0.503 83.060524 2.189 84.062347 0.289 84.068359 15.917 85.010864 0.404 85.076225 0.65 96.080803 0.592 97.076202 2.029 98.08387 0.306 98.096519 0.636 108.080956 0.422 112.063362 5.648 113.071312 0.555 121.011192 0.691 121.021317 0.312 121.03199 100.0 125.015701 0.541 125.107544 2.569 150.058578 0.376 153.046768 1.222 153.102554 5.057 163.031067 0.498 173.517029 0.547 176.074387 0.82 177.069611 0.308 181.042007 1.891 188.075165 0.368 191.085327 2.221 204.093338 9.708 204.13855 0.523 205.101074 25.565001 207.116852 1.526 233.041718 0.375 233.096115 46.014 247.145309 0.932 251.106186 0.378 END IONS BEGIN IONS TITLE=CCMSLIB00010130609 PEPMASS=257.081 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=MCE-DRUG NAME=isoliquiritigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130609 SCANS=885 41.038666 0.765 44.979446 0.18 45.987274 0.176 46.995052 0.871 50.015144 0.179 51.02298 1.659 52.030769 0.23 53.002235 1.059 53.038609 24.771999 55.017895 0.68 55.934399 10.36 56.942219 10.972 61.010635 18.739 62.01516 0.225 62.018436 1.206 62.989895 0.269 63.022926 1.464 63.997719 2.899 65.038567 27.104 65.925514 0.171 68.997078 15.109 69.950027 0.274 70.957817 0.618 71.92923 0.664 72.937088 27.478001 72.939468 0.364 73.944954 0.264 75.022888 0.978 77.038551 0.314 79.021133 10.98 81.033455 56.241001 81.035652 0.727 87.022919 0.273 87.906456 5.254 88.914261 0.346 89.038582 0.29 89.939827 0.263 90.046349 0.236 90.947639 1.845 91.054199 42.157001 91.056793 0.662 95.049049 1.812 98.015099 0.26 98.897507 0.229 100.894379 4.736 100.914284 0.306 101.038536 0.272 101.922112 0.478 102.04631 0.228 102.929916 4.449 103.901306 0.354 105.917023 1.749 107.049088 0.678 108.020607 0.438 109.028412 2.134 111.022987 0.189 111.044029 0.605 115.054214 0.395 117.033409 1.118 117.91703 1.656 118.04129 0.184 118.9049 0.311 118.924858 0.407 119.049149 22.114 119.932693 0.946 120.940475 4.246 123.044083 0.932 126.046326 0.316 127.038956 1.548 129.0448 0.181 132.940567 0.313 134.956146 14.185 134.958649 0.187 134.968445 0.334 135.044174 0.418 135.927612 3.971 137.017029 0.433 137.023361 100.0 137.026077 1.395 137.028122 1.186 137.031433 0.33 138.951218 0.652 139.054245 0.668 141.069946 0.2 147.044128 36.516998 147.04953 0.199 149.707367 0.23 149.710388 0.687 149.71579 0.552 149.72229 0.341 149.730865 0.218 150.046432 0.56 150.951126 13.144 150.954758 0.168 151.054291 0.277 152.062073 2.388 152.966827 2.566 153.069946 0.646 153.938171 0.351 155.034088 0.956 162.877121 0.654 163.039246 0.943 163.884933 3.166 165.070435 1.189 168.961884 1.856 171.080856 0.404 173.523483 0.363 173.525909 0.19 176.062302 0.223 178.908432 4.287 178.946289 16.473 181.064697 0.171 181.895569 0.563 183.081055 0.418 187.076279 0.403 196.919418 0.674 196.956818 3.903 211.075806 2.556 239.070709 2.064 242.057938 0.922 257.081207 25.771999 END IONS BEGIN IONS TITLE=CCMSLIB00010130610 PEPMASS=257.081 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=MCE-DRUG NAME=isoliquiritigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130610 SCANS=886 53.038464 3.992 55.934269 2.772 56.942081 3.639 61.010525 9.096 62.018314 2.068 65.038475 2.291 68.996956 5.495 71.929146 1.854 72.936935 9.199 79.021057 27.384001 81.03334 35.169998 90.947571 4.696 91.054115 26.332001 95.049026 5.526 107.049065 2.067 109.028374 3.051 111.043961 1.846 117.033409 3.411 119.049141 27.284 120.940376 5.04 123.044083 2.842 127.038925 4.236 134.956161 43.271 134.968445 1.018 135.044235 1.276 137.023407 100.0 138.951294 1.988 147.044159 52.804001 149.710388 2.096 150.951172 40.094002 152.966873 7.826 155.034088 2.917 163.039246 2.877 163.88504 1.897 165.070435 3.627 168.961914 5.661 171.080856 1.232 178.908646 4.492 178.946304 50.250999 181.895508 1.719 183.081055 1.274 187.076279 1.23 196.919418 2.057 196.956818 11.906 211.075806 7.798 239.070709 6.296 242.057938 2.813 257.081207 78.614998 END IONS BEGIN IONS TITLE=CCMSLIB00010130611 PEPMASS=257.081 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=MCE-DRUG NAME=isoliquiritigenin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130611 SCANS=887 53.038464 4.159 55.934269 2.888 56.942081 3.792 61.010532 9.478 62.018299 2.154 65.038475 2.388 68.996956 5.726 71.929146 1.932 72.936935 9.586 79.021065 28.535 81.03334 36.648998 90.947571 4.893 91.054115 27.440001 95.049026 5.759 107.048996 2.154 109.028374 3.18 117.033463 3.261 119.049171 28.431999 120.940376 5.252 123.044235 1.421 127.038925 4.414 134.956223 18.659 137.023468 100.0 138.951294 2.071 147.044296 11.567 150.951294 19.733 152.966919 3.82 163.88504 1.976 165.070435 3.78 168.962448 2.519 181.895508 1.791 END IONS BEGIN IONS TITLE=CCMSLIB00010130612 PEPMASS=257.081 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=MCE-DRUG NAME=isoliquiritigenin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130612 SCANS=888 61.01049 2.341 62.018345 0.993 79.02095 1.648 107.049187 1.068 111.043961 1.846 117.033363 3.411 119.048996 5.312 123.044029 2.842 134.95607 43.271 134.968445 1.018 135.044235 1.276 137.023315 100.0 147.044083 52.804001 150.951096 40.094002 152.966751 7.826 155.034073 2.917 163.039001 2.877 168.961639 5.661 171.080856 1.232 178.90863 4.492 178.946228 16.782 183.081055 1.274 187.076279 1.23 196.919479 2.057 196.956726 4.303 211.07576 7.798 239.07074 5.838 242.058334 2.813 257.081482 21.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010130613 PEPMASS=257.081 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=MCE-DRUG NAME=isoliquiritigenin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130613 SCANS=889 123.044052 1.658 134.956284 27.903 137.023499 52.308998 147.044266 37.200001 149.710388 2.666 150.951233 25.763 152.967041 5.549 155.034119 2.678 163.039566 2.786 168.96199 3.855 178.908661 5.489 178.94632 63.919998 196.919357 2.286 196.956848 15.145 211.075897 5.229 239.070694 8.009 242.057373 2.599 257.081116 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130614 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130614 SCANS=890 44.013092 0.273 44.049515 0.488 58.769173 0.161 59.021103 0.194 61.010574 0.547 79.020821 0.414 89.03849 0.287 91.054184 0.619 107.029045 0.275 109.044746 0.343 115.054199 0.438 116.049446 0.243 120.036858 0.23 128.062012 0.346 133.044724 0.506 134.04007 0.161 140.049438 0.4 149.709778 0.293 149.713547 0.29 149.716553 0.909 149.724487 0.245 152.062042 0.688 157.0448 0.212 158.039993 0.366 163.054291 0.326 164.061981 0.163 165.069962 0.644 170.05275 1.307 173.52211 0.224 173.524048 0.433 173.526443 0.378 176.06218 0.234 177.057358 0.347 181.044891 0.311 182.05275 0.357 183.060547 1.77 184.055847 0.346 185.06366 0.706 186.935532 0.623 187.05452 0.393 188.062119 0.911 189.05751 0.164 189.069946 3.782 190.065201 0.865 191.072906 0.158 193.045044 0.214 194.052765 2.031 195.048004 0.889 195.060623 0.273 196.05545 0.164 196.068329 1.066 200.049545 0.239 201.057388 1.343 203.07283 0.265 205.044815 0.161 207.060623 7.982 208.055847 1.793 208.06842 1.954 209.063644 2.005 209.076233 4.168 210.071411 0.55 212.08725 0.964 214.065384 4.334 215.073135 2.217 216.080994 3.887 217.08876 0.442 218.053055 0.265 218.060181 0.259 219.048294 0.365 219.060654 0.519 220.055893 1.552 220.068466 1.13 220.072662 0.348 221.06369 23.075001 221.070221 0.182 221.076385 0.607 222.071655 1.9 223.079575 1.047 227.073242 0.161 228.081207 0.323 228.929092 0.698 232.055969 0.539 233.063828 1.933 234.058182 0.171 234.065887 0.303 234.071564 27.594999 235.06546 0.312 235.068314 0.481 235.079346 59.715 235.090179 0.288 235.093307 0.38 236.032455 0.376 236.065079 0.186 236.069122 0.296 236.073257 0.662 236.076019 0.706 236.087204 100.0 236.101273 0.61 236.105301 0.262 237.090164 0.248 237.095306 0.529 238.066498 0.969 240.08223 1.803 245.063812 0.188 245.932297 0.378 246.071365 0.838 247.079239 0.802 248.08728 7.077 249.09494 0.371 250.102783 1.969 251.074692 0.505 253.053223 0.164 264.065704 0.25 264.082092 47.650002 265.113556 0.193 267.069305 0.19 268.077454 1.711 276.082428 1.386 293.108704 73.969002 293.18631 0.534 294.111755 0.406 324.15097 1.071 END IONS BEGIN IONS TITLE=CCMSLIB00010130615 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130615 SCANS=891 44.049515 0.66 61.010574 0.74 79.020821 0.56 173.526306 0.511 185.063705 0.544 186.935532 0.843 189.070236 0.629 209.076157 1.15 212.087357 1.303 216.081192 0.933 220.072662 0.47 221.063965 4.265 222.071762 1.877 223.079758 0.753 228.929092 0.944 234.071136 0.51 235.079666 17.729 236.032455 0.509 236.087402 93.720001 240.082291 2.437 245.932297 0.511 248.087433 4.511 249.094925 0.495 250.102509 0.819 251.075058 0.683 264.082458 16.046 268.077576 2.314 276.082794 0.586 293.108704 100.0 293.18631 0.722 294.111755 0.548 324.15097 1.447 END IONS BEGIN IONS TITLE=CCMSLIB00010130616 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130616 SCANS=892 44.049515 0.705 61.010574 0.789 79.021187 0.487 173.526306 0.546 185.063705 0.58 186.935532 0.899 189.070236 0.672 209.076157 1.227 212.087357 1.39 216.081192 0.995 220.072662 0.502 221.063965 4.551 222.071762 2.003 223.079758 0.803 234.071136 0.544 235.079666 18.917 236.032455 0.543 236.087402 100.0 240.082291 2.601 248.087433 4.813 249.094925 0.528 250.102509 0.874 251.075058 0.729 264.082458 17.121 268.077576 2.469 276.082794 0.625 293.1091 2.858 END IONS BEGIN IONS TITLE=CCMSLIB00010130617 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130617 SCANS=893 79.0205 0.578 228.928787 0.603 245.932297 0.527 293.108673 100.0 293.186981 0.744 294.111755 0.565 324.150909 1.493 END IONS BEGIN IONS TITLE=CCMSLIB00010130618 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130618 SCANS=894 79.020836 0.52 228.929276 0.944 293.108734 100.0 293.185364 0.522 324.151093 0.974 END IONS BEGIN IONS TITLE=CCMSLIB00010130619 PEPMASS=561.201 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=MCE-DRUG NAME=BDTX-189 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1 INCHI=InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34) INCHIAUX=HIBPKFXWOPYJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130619 SCANS=895 41.038658 1.856 42.033901 19.622999 43.054287 0.645 44.049541 2.157 45.033562 1.389 53.038624 0.246 54.033875 0.234 55.041691 1.855 56.049511 1.057 58.065151 0.928 68.049423 1.961 70.065086 21.756001 70.067337 0.23 72.04435 0.136 84.080727 4.388 85.052208 0.197 86.060066 0.192 86.096375 1.33 96.080803 0.119 112.075668 0.119 114.084061 0.119 114.086624 0.643 114.091316 100.0 114.094757 0.901 114.098701 0.805 114.109802 0.47 173.522827 0.38 561.205078 0.204 END IONS BEGIN IONS TITLE=CCMSLIB00010130620 PEPMASS=561.201 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=MCE-DRUG NAME=BDTX-189 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1 INCHI=InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34) INCHIAUX=HIBPKFXWOPYJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130620 SCANS=896 68.049126 0.505 70.064919 7.931 84.080582 3.396 86.096252 1.036 114.091217 100.0 114.099197 1.58 114.109802 0.922 173.522827 0.745 561.205078 0.4 END IONS BEGIN IONS TITLE=CCMSLIB00010130621 PEPMASS=561.201 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=MCE-DRUG NAME=BDTX-189 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1 INCHI=InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34) INCHIAUX=HIBPKFXWOPYJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130621 SCANS=897 68.049126 0.81 70.064919 12.729 84.080582 5.451 86.096252 1.662 114.091209 100.0 114.099174 1.58 114.109833 0.671 173.522095 1.116 END IONS BEGIN IONS TITLE=CCMSLIB00010130622 PEPMASS=561.201 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=MCE-DRUG NAME=BDTX-189 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1 INCHI=InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34) INCHIAUX=HIBPKFXWOPYJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130622 SCANS=898 70.064926 1.053 84.080566 0.57 114.09124 100.0 114.099075 1.58 114.109932 0.922 173.522949 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010130623 PEPMASS=561.201 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=MCE-DRUG NAME=BDTX-189 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1 INCHI=InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34) INCHIAUX=HIBPKFXWOPYJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130623 SCANS=899 114.091194 100.0 114.099342 1.753 114.109634 0.874 173.523407 0.859 561.205078 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010130624 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130624 SCANS=900 65.038506 0.734 72.080498 0.408 77.03846 1.147 89.03849 0.427 91.054115 2.16 95.048828 0.609 103.054115 0.945 105.033386 1.604 105.069702 0.666 113.038483 0.381 115.054008 2.615 126.046188 0.79 128.061752 0.649 133.028488 1.14 133.06485 0.42 139.054092 2.744 141.069748 2.19 142.077515 0.393 149.708954 0.599 149.710464 0.65 149.713226 0.844 149.717178 0.66 149.720093 0.87 149.723724 0.404 150.046188 1.216 151.039276 0.449 151.054108 0.833 152.061859 9.121 153.069778 1.138 155.085419 0.602 158.033508 0.574 161.038818 0.629 162.046249 0.893 163.054245 2.701 164.062012 5.213 165.069809 30.226 165.082169 0.471 165.086411 0.42 166.077698 11.184 167.085602 2.977 168.056931 2.652 168.093246 1.932 169.064529 0.884 173.52005 0.349 173.522995 0.407 173.525818 0.426 173.529327 0.515 176.062057 1.851 177.069824 1.815 178.077728 2.527 179.085648 1.642 181.06485 3.482 181.101242 1.934 182.072174 0.466 183.116837 0.495 187.054596 0.365 189.06987 1.598 190.077545 1.071 191.085541 0.776 193.064819 2.167 193.101471 0.779 194.072586 22.739 195.080307 28.184 196.087952 2.494 205.064468 0.523 207.080582 2.972 208.088486 5.302 209.059433 1.121 209.096054 54.720001 209.119858 0.398 210.067139 0.492 210.103516 1.219 219.080536 0.439 221.060638 0.708 221.096359 0.521 222.067749 3.798 223.075531 20.101999 224.083755 0.536 225.091309 1.258 235.075562 0.488 236.083313 1.385 237.090942 85.887001 237.146622 0.473 238.098755 12.771 239.106613 0.751 267.107727 2.361 267.609894 0.574 283.023773 0.697 283.096313 100.0 283.152893 0.452 283.170288 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010130625 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130625 SCANS=901 72.080498 0.408 91.053963 0.735 105.06958 0.666 141.069473 0.728 142.077515 0.393 152.062073 0.565 153.06958 0.964 155.085419 0.602 158.033508 0.574 165.069763 3.901 166.077591 5.208 167.085541 2.145 168.093246 1.932 173.528458 0.36 177.069763 0.349 178.077728 1.573 179.085449 0.759 181.064713 3.482 181.101181 1.461 183.116837 0.495 190.077728 0.529 191.085617 0.671 193.101471 0.779 194.072556 5.483 195.080307 12.104 196.088028 2.494 208.088226 1.581 209.059555 0.522 209.096039 31.400999 209.119858 0.398 210.103989 1.219 221.096359 0.521 222.067749 1.291 223.075455 10.418 224.083908 0.515 225.09108 1.258 236.08313 1.107 237.090942 53.708 238.098801 8.491 239.106857 0.675 267.107727 2.361 267.609894 0.574 283.023773 0.697 283.096313 100.0 283.152893 0.452 283.170288 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010130626 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130626 SCANS=902 91.053963 1.368 105.06958 1.24 141.069473 1.355 142.077515 0.732 152.062073 1.052 153.06958 1.795 155.085419 1.121 158.033508 1.069 165.069763 7.264 166.077591 9.696 167.085541 3.995 168.093246 3.597 173.528458 0.67 177.069763 0.651 178.077728 2.929 179.085449 1.413 181.064713 6.482 181.101181 2.721 183.116837 0.922 190.077728 0.986 191.085617 1.25 193.101471 1.451 194.072556 10.209 195.080307 22.535999 196.088028 4.643 208.088226 2.944 209.059555 0.971 209.096039 58.466999 209.119858 0.74 210.103989 2.27 221.096359 0.97 222.067749 2.404 223.075455 19.398001 224.083908 0.959 225.09108 2.343 236.08313 2.062 237.090958 100.0 238.098801 15.809 239.106857 1.257 283.096527 2.516 END IONS BEGIN IONS TITLE=CCMSLIB00010130627 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130627 SCANS=903 72.080498 0.408 237.090652 4.28 267.107727 2.361 267.609894 0.574 283.023773 0.697 283.096313 100.0 283.152893 0.452 283.170288 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010130628 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130628 SCANS=904 91.053741 1.144 105.069382 1.254 141.069168 1.139 152.061859 1.019 153.069305 1.283 155.085022 0.966 158.033508 1.081 165.069733 7.345 166.077545 9.805 167.085587 4.037 168.093094 3.638 173.528458 0.677 178.077515 2.42 179.085281 1.429 181.06459 6.555 181.101135 2.534 183.116669 0.903 190.078049 0.997 191.085159 1.264 193.101242 1.467 194.07254 10.324 195.080231 21.628 196.087906 3.722 208.088181 2.735 209.059555 0.982 209.096024 59.124001 209.119858 0.749 210.104065 2.296 221.096359 0.981 222.067566 2.431 223.0755 19.615999 225.091003 2.035 236.083176 2.085 237.090988 100.0 238.098816 15.987 239.106781 0.935 283.096832 2.447 END IONS BEGIN IONS TITLE=CCMSLIB00010130629 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130629 SCANS=905 42.033844 0.352 43.029053 0.84 44.979412 0.233 50.014931 0.399 51.02272 12.717 52.01804 0.308 52.030556 0.742 53.038345 4.588 54.033619 0.477 67.028839 1.721 67.041328 1.949 69.04438 2.867 77.038216 13.349 78.033463 9.2 78.046082 0.421 79.041267 3.148 79.053841 6.595 79.059387 0.321 80.04911 2.768 91.041061 0.43 94.033302 0.229 94.039673 3.225 95.048759 8.711 95.056152 0.319 96.044022 10.926 104.049026 0.487 105.044365 1.846 106.039513 0.398 106.056602 0.349 106.064674 100.0 106.072502 1.413 106.077408 1.201 106.081322 0.9 106.086418 0.388 109.010292 1.314 128.049072 0.699 135.013351 0.233 136.021652 0.299 145.010239 1.21 146.005646 0.523 148.021286 4.599 149.709641 0.569 149.713089 0.779 149.715347 0.841 149.718033 0.862 149.720764 0.638 149.723816 0.336 154.06485 0.272 159.053741 0.565 170.005814 0.406 172.021393 4.141 173.016022 1.053 173.029373 2.448 173.520844 0.514 173.524399 0.442 173.527222 0.418 173.529861 0.313 174.024719 0.905 175.03241 3.265 187.032333 1.99 197.016449 1.417 198.024414 1.836 199.032196 4.533 200.027466 2.225 214.04332 5.672 223.019836 0.885 224.027649 7.206 226.043152 3.512 241.054138 9.73 242.037674 0.233 251.038513 0.929 268.06488 39.228001 373.123108 9.533 END IONS BEGIN IONS TITLE=CCMSLIB00010130630 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130630 SCANS=906 69.044357 1.095 78.03344 0.571 79.053902 2.074 94.039604 0.795 95.048584 0.907 96.044029 3.646 106.056602 0.565 106.064697 100.0 106.07251 1.614 106.077461 1.202 106.081459 0.82 173.521133 0.525 173.526855 0.676 175.032654 1.779 199.032303 1.394 200.027618 0.993 214.043457 2.535 224.027924 3.198 226.043198 2.477 241.054306 3.835 251.038483 0.825 268.065033 29.99 373.123108 15.418 END IONS BEGIN IONS TITLE=CCMSLIB00010130631 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130631 SCANS=907 69.044357 1.095 78.03344 0.571 79.053902 2.074 94.039604 0.795 95.048584 0.907 96.044029 3.646 106.064743 100.0 106.072266 1.614 106.077568 1.202 106.081459 0.82 175.032654 1.779 199.032303 1.394 200.027618 0.993 214.043457 2.535 224.027924 3.198 226.043304 2.477 241.054306 3.835 251.038483 0.825 268.065186 5.175 END IONS BEGIN IONS TITLE=CCMSLIB00010130632 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130632 SCANS=908 106.064552 100.0 106.072922 1.33 106.077347 1.601 173.521133 0.718 226.042694 0.687 268.064911 41.019001 373.123199 4.391 END IONS BEGIN IONS TITLE=CCMSLIB00010130633 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130633 SCANS=909 106.056602 2.119 106.064896 100.0 173.526855 2.535 268.065216 60.153 373.123077 57.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010130634 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130634 SCANS=910 69.044357 1.095 78.03344 0.571 79.053917 2.074 94.039604 0.795 95.048584 0.907 96.044029 3.646 106.064743 100.0 106.072266 1.614 106.077568 1.202 106.081459 0.82 175.032654 1.779 199.032303 1.394 200.027618 0.993 214.043304 2.535 224.027954 3.198 226.043259 2.477 241.054428 3.835 251.038483 0.825 268.065216 5.175 END IONS BEGIN IONS TITLE=CCMSLIB00010130635 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130635 SCANS=911 106.064529 100.0 106.072922 1.33 106.077347 1.601 173.521133 0.718 226.042694 0.687 268.06485 41.019001 373.123138 4.391 END IONS BEGIN IONS TITLE=CCMSLIB00010130636 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130636 SCANS=912 106.056602 2.119 106.064934 100.0 268.065216 60.153 373.122986 57.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010130637 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130637 SCANS=913 56.049255 2.765 57.056995 3.77 58.064823 11.654 68.049034 5.79 69.056908 5.094 70.064728 8.861 71.060005 8.236 72.080315 10.714 85.075577 1.818 86.083389 100.0 86.089668 1.753 86.09594 11.783 98.095924 4.998 112.099068 2.783 132.055389 1.641 138.027176 4.213 145.025589 8.226 149.707214 3.069 149.709259 4.534 149.7117 6.093 149.714996 2.324 149.717072 5.911 149.720581 5.156 149.722733 3.794 149.725006 2.225 158.033234 6.89 159.041306 6.602 173.020676 9.089 173.516357 1.805 173.519333 2.64 173.521576 3.129 173.525635 2.9 173.528534 2.58 173.533005 1.789 174.034592 4.754 186.028458 3.784 187.036316 6.014 214.047195 18.212 226.046997 2.244 247.086411 2.218 250.065979 1.856 252.062531 1.895 254.078079 3.439 262.108124 1.7 270.073334 1.648 290.079346 2.444 291.092468 1.912 318.103882 1.579 396.12674 1.847 403.129761 4.705 423.136627 14.621 443.142029 6.3 463.149475 6.812 577.265198 11.906 END IONS BEGIN IONS TITLE=CCMSLIB00010130638 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130638 SCANS=914 56.049255 2.765 57.056995 3.77 58.064823 11.654 68.049034 5.79 69.056908 5.094 70.064728 8.861 71.060005 8.236 72.080315 10.714 85.075577 1.818 86.083389 100.0 86.089668 1.753 86.09594 11.783 98.095993 3.96 112.099068 2.783 132.055389 1.641 159.041183 4.251 173.020996 2.822 173.52034 2.589 173.525314 2.823 173.527817 2.484 174.034592 4.754 186.028244 3.416 187.036316 6.014 214.04718 18.212 226.046997 2.244 247.086411 2.218 250.065979 1.856 252.062531 1.895 254.078079 3.439 262.108124 1.7 270.073334 1.648 290.079346 2.444 291.092468 1.912 318.103882 1.579 396.12674 1.847 403.129761 4.705 423.136536 14.621 443.142029 6.3 463.149475 6.812 577.265198 11.906 END IONS BEGIN IONS TITLE=CCMSLIB00010130639 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130639 SCANS=915 56.049255 5.951 57.056995 8.113 58.064831 25.080999 68.049049 12.461 69.0569 10.963 70.064751 16.476999 71.060043 17.725 72.080307 23.056999 86.083412 100.0 86.095917 8.985 98.096092 5.852 132.055389 3.532 159.041 9.148 173.020996 6.073 173.52034 5.573 174.034607 10.23 186.028244 7.352 187.036331 12.943 214.047333 8.222 247.086411 4.773 250.065979 3.994 262.108124 3.66 270.073334 3.547 290.078583 5.259 291.092468 4.115 396.12674 3.975 403.130066 10.126 423.136444 16.121 END IONS BEGIN IONS TITLE=CCMSLIB00010130640 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130640 SCANS=916 86.083435 100.0 86.096039 15.6 173.527817 20.813999 577.265198 99.758003 END IONS BEGIN IONS TITLE=CCMSLIB00010130641 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130641 SCANS=917 57.056999 2.786 58.064808 7.538 68.049019 4.195 69.056923 4.825 70.064705 8.861 71.059967 7.41 72.080322 8.514 85.075577 1.818 86.083374 100.0 86.089668 1.753 86.095924 11.783 98.095924 3.96 112.099068 2.783 159.041687 1.517 173.525314 2.823 174.034576 3.507 187.036316 3.418 214.04715 18.212 226.046997 2.244 252.062531 1.895 254.078079 3.439 290.0802 2.113 318.103882 1.579 403.129211 2.69 423.136597 14.621 443.142029 6.3 463.149475 6.812 END IONS BEGIN IONS TITLE=CCMSLIB00010130642 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130642 SCANS=918 56.049255 5.951 57.056995 8.113 58.064827 25.080999 68.049049 12.461 69.0569 10.963 70.064743 16.476999 71.060013 17.725 72.080299 23.056999 86.083397 100.0 86.095917 8.985 98.096092 5.852 132.055389 3.532 159.041 9.148 173.020996 6.073 173.519608 3.794 174.034607 10.23 186.028244 7.352 187.036362 12.943 214.047333 8.222 247.086411 4.773 250.065979 3.994 262.108124 3.66 270.073334 3.547 290.078583 5.259 291.092468 4.115 396.12674 3.975 403.130066 10.126 423.136444 16.121 END IONS BEGIN IONS TITLE=CCMSLIB00010130643 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130643 SCANS=919 86.083412 100.0 86.096039 15.6 577.264893 99.758003 END IONS BEGIN IONS TITLE=CCMSLIB00010130644 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130644 SCANS=920 57.056999 2.786 58.064804 7.538 68.049019 4.195 69.056923 4.825 70.06472 8.861 71.059929 7.41 72.080315 8.514 85.075577 1.818 86.083366 100.0 86.089668 1.753 86.095917 11.783 98.095924 3.96 112.099068 2.783 159.041687 1.517 173.524597 2.823 174.034576 3.507 187.036316 3.418 214.04715 18.212 226.046997 2.244 252.062531 1.895 254.078079 3.439 290.0802 2.113 318.103882 1.579 403.129211 2.69 423.136658 14.621 443.142029 6.3 463.149475 6.812 END IONS BEGIN IONS TITLE=CCMSLIB00010130645 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130645 SCANS=921 41.038582 3.887 47.902454 1.888 47.905224 1.847 51.022877 0.708 53.002068 1.584 55.054012 5.626 63.022854 1.99 63.985149 1.447 68.997055 0.951 70.992729 5.712 73.019608 3.481 73.06443 4.403 78.033752 2.189 90.0149 1.264 90.033768 5.195 90.998932 70.988998 91.001419 0.911 91.010208 1.139 91.054176 7.134 94.994911 1.136 95.04908 0.763 96.00264 0.694 96.044304 1.472 97.010529 0.855 103.041573 0.904 103.054077 0.699 105.044647 1.537 108.04435 2.516 110.005867 1.756 114.018517 2.065 115.054153 24.115999 116.014145 6.697 116.049438 2.502 116.061951 5.904 117.044655 0.921 117.057243 1.197 117.069618 1.601 118.009842 2.993 121.039719 1.097 122.005859 1.203 130.065033 2.618 132.080658 1.486 133.039627 2.666 133.064743 0.733 135.080444 0.751 136.020401 3.204 137.016785 6.436 140.016434 2.215 140.049423 2.092 142.052567 0.735 142.065033 8.154 143.072937 1.242 145.075867 0.959 148.008926 0.705 149.710312 2.097 149.713943 3.496 149.716446 4.656 149.7202 0.974 149.723328 1.825 155.060242 1.157 156.068237 1.0 157.075897 3.248 158.084091 2.011 159.035309 1.046 159.091537 1.837 160.031937 0.781 160.075668 13.233 163.011337 1.149 163.02095 8.68 165.011765 50.655998 165.0159 0.788 165.995804 0.942 166.012299 0.666 167.047913 1.637 168.05574 1.063 169.076187 1.532 170.007019 5.805 173.050888 0.671 173.517487 1.442 173.521744 1.334 173.524216 2.589 173.526733 1.354 174.046539 0.914 181.07608 1.989 185.038391 0.957 185.07103 6.931 186.046234 1.193 187.054077 2.39 189.082001 1.076 191.049118 0.725 192.056793 1.828 194.007111 0.721 196.050613 4.247 201.045853 0.699 203.026611 1.507 203.048935 1.5 204.056946 2.237 205.043793 1.516 206.018539 0.741 206.071533 1.455 207.079239 2.61 208.050766 1.956 208.087204 5.252 209.071182 0.939 214.013412 5.576 214.061218 2.11 215.049133 2.362 221.039764 1.524 222.047333 0.73 226.077682 0.858 228.057068 3.951 228.093323 1.33 229.077347 0.925 233.039841 3.016 234.013519 3.572 234.047501 6.474 234.066483 0.722 236.028732 0.692 236.082321 3.09 250.042404 3.696 250.066788 1.829 253.045883 1.058 254.019272 1.107 254.072968 3.907 256.088135 18.261999 259.055267 2.276 259.999115 8.496 262.008209 5.781 265.01181 2.739 266.019745 2.835 270.073334 2.678 273.071777 1.541 274.079071 11.383 275.086853 3.617 276.094513 60.723 279.062164 1.521 281.006897 1.417 282.014832 90.350998 282.038544 1.247 286.026306 3.399 293.076996 1.483 294.085449 4.54 295.092438 6.652 296.100128 7.953 302.020721 63.110001 302.044312 3.113 304.03598 1.928 307.021301 1.924 322.045044 5.809 323.053162 1.984 327.027435 2.98 339.071777 17.003 342.051147 7.295 359.077942 100.0 359.116272 1.764 431.135834 91.108002 END IONS BEGIN IONS TITLE=CCMSLIB00010130646 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130646 SCANS=922 41.038498 3.887 47.902454 1.888 47.905224 1.847 53.002068 1.584 55.054012 5.626 63.985172 1.447 73.06443 4.403 90.998802 20.497 91.054169 1.687 114.0186 1.436 115.054108 6.569 116.014091 6.275 116.061882 5.904 117.069527 1.601 118.009842 2.684 130.064972 1.733 132.080612 1.486 136.020386 3.204 142.064926 4.397 149.7099 2.097 149.723419 1.825 157.075638 2.586 158.084229 2.011 160.075623 8.064 163.020859 8.68 165.01181 50.191002 170.0065 1.622 173.517487 1.442 173.523178 2.15 185.071014 6.159 196.050583 2.508 203.026611 1.507 205.043564 1.516 207.079208 2.61 208.087479 4.495 214.013397 5.576 228.057327 2.142 233.03978 2.222 234.013977 3.572 234.047516 6.474 236.082916 2.894 250.042313 3.696 250.066986 1.829 254.073181 3.907 256.088104 9.302 259.055298 2.276 259.999268 8.496 262.00827 5.781 265.01181 2.739 266.019775 2.183 270.073334 2.678 273.072174 1.541 274.079071 11.383 275.08667 2.548 276.094391 38.986 279.062469 1.521 282.015106 90.350998 286.026459 3.399 293.076996 1.483 294.085541 4.54 295.092407 6.652 296.100067 7.953 302.020752 63.110001 304.03598 1.928 307.021301 1.924 322.044983 5.809 323.052704 1.751 327.0271 2.98 339.071625 17.003 342.051147 7.295 359.07785 100.0 359.116272 1.764 431.135834 91.108002 END IONS BEGIN IONS TITLE=CCMSLIB00010130647 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130647 SCANS=923 41.038498 4.303 53.002068 1.753 55.05405 6.227 63.985172 1.602 73.064598 3.413 90.998802 22.686001 91.054169 1.868 114.0186 1.59 115.054108 7.271 116.014091 6.946 116.061882 6.534 117.069527 1.771 118.009842 2.97 130.064972 1.918 132.080612 1.645 136.020386 3.547 142.064926 4.867 149.7099 2.32 157.075638 2.862 158.084229 2.226 160.075623 8.925 163.021317 3.468 165.01181 55.550999 170.0065 1.795 185.071014 6.816 196.050583 2.776 203.026611 1.667 205.043564 1.678 207.079208 2.889 208.087479 4.975 214.013397 6.172 228.057327 2.371 233.03978 2.459 234.013977 3.953 234.047516 7.166 236.082916 3.203 250.042313 4.09 250.066986 2.024 254.073181 4.324 256.088501 10.295 259.055298 2.519 259.999268 9.403 262.00827 6.398 265.01181 3.031 266.019775 2.417 270.073334 2.964 273.072174 1.705 274.079376 12.599 275.087921 2.82 276.095062 5.227 279.062469 1.684 282.015167 100.0 286.026459 3.762 294.086121 4.091 302.021515 29.368 307.021301 2.13 323.052704 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130648 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130648 SCANS=924 55.053886 1.702 73.064316 4.403 163.020645 8.68 173.517487 1.442 173.523178 2.15 256.08725 4.488 274.077911 3.149 275.085205 2.179 276.094269 38.986 282.014374 11.06 293.076996 1.483 294.085052 4.54 295.092316 6.652 296.099915 7.953 302.020386 63.110001 304.03598 1.928 322.044983 5.809 327.0271 2.98 339.071655 17.003 342.050934 7.295 359.077728 100.0 359.116272 1.764 431.135895 18.198999 END IONS BEGIN IONS TITLE=CCMSLIB00010130649 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130649 SCANS=925 47.902454 2.072 47.905224 2.027 149.723419 2.003 163.021149 1.849 276.094574 8.235 295.092621 2.45 296.100403 3.965 302.020966 12.132 339.071472 4.264 342.051666 3.184 359.078033 83.415001 431.135803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130650 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130650 SCANS=926 41.038498 4.303 53.002068 1.753 55.05405 6.227 63.985172 1.602 73.064598 3.413 90.998802 22.686001 91.054169 1.868 114.0186 1.59 115.054108 7.271 116.014091 6.946 116.061882 6.534 117.069527 1.771 118.009842 2.97 130.064972 1.918 132.080612 1.645 136.020386 3.547 142.064926 4.867 157.075638 2.862 158.084229 2.226 160.075623 8.925 163.021317 3.468 165.011795 55.550999 170.0065 1.795 185.071014 6.816 196.050583 2.776 203.026611 1.667 205.043564 1.678 207.079208 2.889 208.087479 4.975 214.013397 6.172 228.057327 2.371 233.03978 2.459 234.013977 3.953 234.047516 7.166 236.082916 3.203 250.042313 4.09 250.066986 2.024 254.073181 4.324 256.088501 10.295 259.055298 2.519 259.999268 9.403 262.00827 6.398 265.01181 3.031 266.019775 2.417 270.073334 2.964 273.072174 1.705 274.079376 12.599 275.087921 2.82 276.095062 5.227 279.062469 1.684 282.015167 100.0 286.026459 3.762 294.086121 4.091 302.021515 29.368 307.021301 2.13 323.052704 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010130651 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130651 SCANS=927 55.053886 1.702 73.064316 4.403 163.020645 8.68 173.517487 1.442 256.08725 4.488 274.077911 3.149 275.085205 2.179 276.094055 38.986 282.014069 11.06 293.076996 1.483 294.085052 4.54 295.092316 6.652 296.099915 7.953 302.020172 63.110001 304.03598 1.928 322.044983 5.809 327.0271 2.98 339.071503 17.003 342.050934 7.295 359.077545 100.0 359.116272 1.764 431.135529 18.198999 END IONS BEGIN IONS TITLE=CCMSLIB00010130652 PEPMASS=431.136 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=MCE-DRUG NAME=roniciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 INCHIAUX=UELYDGOOJPRWGF-SRQXXRKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130652 SCANS=928 47.902454 2.072 47.905224 2.027 163.021149 1.849 276.094574 8.235 295.092621 2.45 296.100403 3.965 302.020966 12.132 339.071472 4.264 342.051666 3.184 359.078033 83.415001 431.135803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130653 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130653 SCANS=929 40.904102 0.305 40.9062 0.223 41.267082 0.118 44.049603 0.17 46.065201 0.204 51.022934 0.241 63.022919 0.238 65.038559 2.383 67.054276 0.109 69.268661 0.16 69.271973 0.219 87.022903 0.079 89.070961 0.119 91.054184 8.165 98.01506 0.142 105.013512 0.09 107.029236 0.089 108.080849 1.124 115.054199 2.261 122.014984 0.136 128.061981 0.09 129.013474 0.106 133.044769 0.145 134.015213 0.081 135.022903 0.094 136.112137 0.144 139.054184 1.844 146.015076 0.079 146.052643 0.102 147.022903 0.1 149.703339 0.247 149.705383 0.125 149.710419 0.081 149.713242 0.303 149.71611 0.475 149.718704 0.426 149.721817 0.088 149.728104 0.239 149.751465 0.09 150.046387 0.198 152.061996 1.183 153.01326 0.082 157.044846 0.152 161.038651 0.151 162.027527 0.086 162.046249 0.082 163.05423 1.4 164.062073 3.822 165.061661 0.407 165.069901 57.137001 165.077209 0.4 165.080536 0.173 168.037048 0.403 168.056946 0.19 169.064911 0.356 170.052734 0.429 173.038483 0.08 173.515289 0.172 173.520767 0.346 173.523163 0.37 173.525955 0.358 173.532303 0.177 174.046539 0.208 176.062149 1.778 177.069977 0.814 178.077789 10.77 179.029266 0.334 179.085464 1.093 179.118073 2.841 180.037018 0.253 180.093369 1.302 181.044876 1.149 182.05278 0.285 183.060577 1.691 185.038696 0.303 186.027588 0.224 186.046539 0.191 187.054337 0.844 188.043259 0.561 188.06218 0.211 189.069946 0.753 190.077713 0.257 192.036942 0.696 192.057022 0.145 193.064835 4.158 193.133713 1.062 194.052658 1.002 195.060608 0.17 196.049393 0.15 196.068283 3.889 197.019684 0.093 199.035522 0.233 201.051163 0.237 203.029266 0.477 204.037109 0.224 205.044907 1.158 206.052643 0.129 207.060562 0.61 207.080612 0.313 208.088379 7.801 209.057419 0.29 209.076233 0.161 210.10434 0.259 213.051208 0.181 214.059036 1.804 219.042053 0.12 220.0495 0.107 221.057617 0.143 225.051239 1.901 227.066849 1.887 229.082565 0.612 232.049667 0.284 233.05748 6.272 233.201859 0.275 234.065231 6.063 237.052383 0.342 237.071213 0.118 238.059082 0.095 239.066727 0.077 242.053925 0.438 243.062073 0.087 244.049637 0.179 245.057419 1.675 246.065201 8.936 247.073013 6.31 249.052628 0.194 249.088821 0.449 251.10408 0.187 257.077209 0.544 259.072906 0.233 261.052368 1.012 262.060028 25.488001 262.076721 0.183 263.067444 0.329 264.075775 1.087 273.063538 0.335 275.067932 0.083 276.075958 0.215 277.012634 0.705 277.027496 0.627 277.060425 0.163 277.065765 0.556 277.069275 0.424 277.083679 100.0 277.0979 0.394 277.101501 0.636 277.106232 0.225 277.11087 1.287 277.139252 0.621 277.154907 0.611 277.176025 0.263 278.089142 0.176 279.099701 1.374 323.089203 11.517 368.14679 14.697 501.198608 1.902 END IONS BEGIN IONS TITLE=CCMSLIB00010130654 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130654 SCANS=930 40.904102 0.305 40.9062 0.223 44.049603 0.17 46.065224 0.204 65.038612 0.29 69.268661 0.16 69.272926 0.185 89.070961 0.119 91.054176 8.165 108.080856 1.124 136.112137 0.144 165.07016 1.048 173.515289 0.172 173.520752 0.346 173.527344 0.344 173.532303 0.177 178.077805 1.073 179.084579 0.203 179.118088 2.841 180.093307 0.575 193.064362 0.277 193.133713 1.062 208.088257 2.976 210.10434 0.259 227.066635 0.376 229.082581 0.383 233.058975 0.192 233.201859 0.275 234.06514 1.333 245.057495 0.263 246.065201 2.729 247.072937 3.165 249.052856 0.194 249.088806 0.449 251.10408 0.187 257.077057 0.28 261.053833 0.157 262.059906 10.268 263.066559 0.329 264.075775 1.087 277.012634 0.705 277.027496 0.627 277.083771 100.0 277.110748 1.287 277.139252 0.621 277.154907 0.611 277.176025 0.263 278.089142 0.176 279.099701 1.374 323.089203 11.517 368.146881 14.697 501.198608 1.902 END IONS BEGIN IONS TITLE=CCMSLIB00010130655 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130655 SCANS=931 44.049603 0.198 46.065212 0.238 65.038612 0.338 69.268501 0.185 69.272881 0.215 91.054115 9.514 165.07016 1.221 173.521301 0.403 178.077805 1.25 179.084579 0.236 180.093307 0.67 193.064362 0.323 208.088257 3.468 210.10434 0.302 227.066635 0.438 229.082581 0.446 233.058975 0.224 233.200958 0.196 234.06514 1.554 245.057495 0.306 246.065201 3.18 247.072937 3.688 249.052856 0.226 249.088806 0.523 251.10408 0.217 257.077057 0.326 261.053833 0.183 262.059875 11.964 263.066559 0.384 264.075775 1.267 277.083496 100.0 277.110748 1.499 277.138916 0.723 277.154053 0.622 277.176025 0.306 279.099365 0.509 END IONS BEGIN IONS TITLE=CCMSLIB00010130656 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130656 SCANS=932 40.904099 0.217 46.065239 0.167 69.268578 0.16 69.27298 0.162 91.054222 4.739 108.081017 0.384 173.520126 0.308 173.527817 0.334 179.118118 2.499 193.133804 0.753 233.201859 0.275 262.062347 0.162 277.012573 0.705 277.027496 0.627 277.083984 100.0 277.140015 0.35 277.155396 0.611 278.089142 0.176 279.099884 1.374 323.089386 1.585 368.147156 9.646 END IONS BEGIN IONS TITLE=CCMSLIB00010130657 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130657 SCANS=933 40.904106 0.524 40.9062 0.384 69.268959 0.23 89.070961 0.205 91.05426 5.24 108.080803 1.933 136.112137 0.247 173.515289 0.297 173.526886 0.591 173.532303 0.304 179.118073 4.888 193.133652 1.828 233.202698 0.316 262.059906 0.233 277.012756 0.592 277.083862 100.0 277.139008 0.443 277.155304 0.609 279.099548 1.239 323.089172 19.816999 368.146698 25.289 501.198608 3.273 END IONS BEGIN IONS TITLE=CCMSLIB00010130658 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130658 SCANS=934 44.049603 0.198 46.065212 0.238 65.038612 0.338 69.268501 0.185 69.272881 0.215 91.054115 9.514 165.07016 1.221 173.52092 0.403 178.077805 1.25 179.084579 0.236 180.093307 0.67 193.064362 0.323 208.088257 3.468 210.10434 0.302 227.066635 0.438 229.082581 0.446 233.058975 0.224 233.200958 0.196 234.06514 1.554 245.057495 0.306 246.065201 3.18 247.072937 3.688 249.052856 0.226 249.088806 0.523 251.10408 0.217 257.077057 0.326 261.053833 0.183 262.059875 11.964 263.066559 0.384 264.075775 1.267 277.083496 100.0 277.110748 1.499 277.138916 0.723 277.154053 0.622 277.176025 0.306 279.099365 0.509 END IONS BEGIN IONS TITLE=CCMSLIB00010130659 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130659 SCANS=935 40.904099 0.217 46.065239 0.167 69.268578 0.16 69.27298 0.162 91.054222 4.739 108.081017 0.384 173.520126 0.308 179.118118 2.499 193.133804 0.753 233.201859 0.275 262.062347 0.162 277.012573 0.705 277.027496 0.627 277.083984 100.0 277.140015 0.35 277.155396 0.611 278.089142 0.176 279.099884 1.374 323.089386 1.585 368.147156 9.646 END IONS BEGIN IONS TITLE=CCMSLIB00010130660 PEPMASS=501.2 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=MCE-DRUG NAME=AM-211 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(C(F)(F)F)ccc1-c1c(OC)ccc(CC(=O)O)c1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34) INCHIAUX=OPXIRFWNLBDKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130660 SCANS=936 40.904106 0.524 40.9062 0.384 69.268959 0.23 89.070961 0.205 91.05426 5.24 108.080803 1.933 136.112137 0.247 173.515289 0.297 173.532303 0.304 179.118088 4.888 193.133652 1.828 233.202698 0.316 262.059906 0.233 277.012756 0.592 277.083832 100.0 277.139008 0.443 277.155304 0.609 279.099548 1.239 323.089111 19.816999 368.146698 25.289 501.198608 3.273 END IONS BEGIN IONS TITLE=CCMSLIB00010130661 PEPMASS=546.142 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=MCE-DRUG NAME=848141-11-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130661 SCANS=937 42.012028 2.364 42.033871 0.942 51.022926 0.372 53.038635 0.294 54.033817 0.427 56.049473 0.581 60.680561 0.587 65.038528 1.347 66.033813 0.306 68.049438 0.393 77.038536 0.29 79.054146 1.721 80.049416 0.748 81.044624 0.766 89.038513 0.643 90.046227 0.379 91.054176 2.747 92.049377 1.478 93.044685 0.374 93.057175 0.512 94.065048 0.803 95.049072 1.467 95.060303 0.787 96.044289 0.402 103.054108 0.368 104.049408 2.941 105.044624 0.808 105.057281 0.309 106.065033 2.085 107.060341 0.805 108.044464 7.409 110.06002 0.283 115.054153 0.846 116.049393 1.008 117.044632 0.452 117.057236 1.918 118.052505 2.21 118.065063 3.251 119.060349 1.807 121.075966 1.216 126.054825 1.387 128.049347 0.785 129.044693 0.291 131.060379 4.985 132.068146 2.308 133.075989 5.299 134.059982 0.843 135.055115 0.317 142.052567 0.279 143.060318 1.217 144.055527 0.302 144.068146 0.525 145.025909 4.507 145.039749 0.628 145.076035 10.213 146.059982 0.422 147.055191 0.516 149.708572 0.363 149.713104 1.38 149.716019 2.082 149.719467 0.771 149.721497 0.386 149.72522 0.281 153.057114 0.417 155.060181 0.418 157.063385 0.836 158.071243 0.532 161.07106 0.269 163.036575 0.968 165.069824 0.817 167.072983 2.176 170.071396 0.543 171.055313 0.617 171.078995 0.294 172.037048 2.075 172.087067 1.424 173.032211 1.743 173.071121 1.345 173.516846 0.967 173.521835 0.665 173.52417 1.308 173.526672 0.721 173.530655 1.034 177.051041 0.398 178.065216 0.467 179.072784 0.293 180.080795 0.509 181.088562 0.423 183.041672 0.387 186.047546 0.268 186.052597 11.225 189.015808 0.726 190.046112 0.298 190.065262 0.509 191.072906 1.066 192.080841 1.091 193.076096 1.238 194.083801 0.566 196.036987 0.386 196.049744 0.341 198.052536 1.152 199.050354 0.277 201.051376 0.298 202.046432 1.119 205.076294 0.578 206.084183 0.631 207.09201 0.576 208.055984 0.413 216.062119 1.018 218.083939 0.309 220.087143 2.388 221.071259 0.365 221.094788 0.78 222.05275 2.513 223.03685 0.364 223.066833 0.818 224.068283 0.562 226.046402 0.311 228.062271 0.567 234.102753 2.407 235.060577 1.649 235.086899 0.527 235.110641 1.102 236.068497 1.407 236.074295 0.282 236.094604 0.337 237.082535 0.644 240.062073 0.278 242.065048 0.43 243.07309 0.647 244.087006 0.395 246.052765 0.804 248.068466 2.693 249.063629 0.46 249.076111 0.523 250.047592 0.727 250.083939 0.783 251.079361 0.295 252.093018 0.347 257.088623 0.505 260.068237 0.994 261.063385 0.906 261.075928 1.544 262.07135 0.994 262.097717 0.696 263.079193 3.813 263.10556 0.604 264.063202 0.792 264.092621 0.858 265.094757 0.306 268.068451 0.27 269.076172 0.384 272.100006 1.825 273.063782 0.473 274.047485 0.524 274.058868 0.347 274.071381 0.306 275.079498 0.648 276.06366 0.453 276.087921 0.753 277.082214 0.284 277.094452 1.791 278.042603 0.733 284.099335 0.743 287.07901 0.294 288.063507 1.187 288.074524 2.287 289.058838 0.784 289.071442 0.595 289.08194 1.566 290.066772 0.262 292.058197 0.392 292.105927 3.49 302.090271 1.768 303.098267 0.931 304.058685 1.324 304.105988 2.83 316.05899 0.741 316.069458 0.56 317.053711 0.456 317.077118 0.425 318.061279 0.445 319.069092 0.452 322.068542 0.406 332.100586 6.265 333.084808 3.943 340.088898 0.682 360.095367 16.572001 377.993622 0.678 378.050385 0.601 378.105927 100.0 378.163147 0.664 528.130493 1.138 546.141846 20.214001 END IONS BEGIN IONS TITLE=CCMSLIB00010130662 PEPMASS=546.142 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=MCE-DRUG NAME=848141-11-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130662 SCANS=938 42.010342 1.456 42.012131 2.364 60.680561 0.587 91.054245 0.808 104.049622 0.801 107.060402 0.805 108.044464 7.409 118.065132 2.758 119.060516 0.956 121.076035 0.685 126.054825 1.387 131.060516 3.564 132.06839 0.832 133.076111 2.865 143.060379 0.719 145.039917 0.628 145.076218 10.213 171.055481 0.617 172.037933 0.701 172.087341 1.424 173.071152 1.345 173.516846 0.967 173.530655 1.034 186.05275 8.796 221.09462 0.78 222.052704 1.157 235.110703 1.102 236.069031 0.852 243.073288 0.647 248.069504 0.816 261.075409 0.967 263.079193 2.867 264.09198 0.858 272.100311 1.825 276.089172 0.753 277.093567 1.791 284.098846 0.743 288.074188 1.11 289.081482 1.566 292.105896 3.49 303.09848 0.931 304.059174 1.324 304.106018 2.83 316.060394 0.741 332.100708 6.265 333.085052 3.943 340.088745 0.682 360.09549 16.572001 377.993622 0.678 378.050385 0.601 378.105988 100.0 378.163147 0.664 528.130493 1.138 546.141846 20.214001 END IONS BEGIN IONS TITLE=CCMSLIB00010130663 PEPMASS=546.142 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=MCE-DRUG NAME=848141-11-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130663 SCANS=939 42.010677 2.222 91.054245 2.121 104.049622 2.102 107.060402 2.112 108.044464 19.450001 118.065132 7.24 119.060516 2.511 121.076035 1.799 126.054825 3.641 131.060516 9.358 132.06839 2.185 133.076111 7.52 143.060379 1.887 145.039917 1.647 145.076218 26.811001 171.055481 1.62 172.037933 1.84 172.087341 3.737 173.071152 3.53 173.530045 2.714 186.05275 23.091 221.09462 2.048 222.052704 3.038 235.110703 2.892 236.069031 2.238 243.073288 1.699 248.069504 2.143 261.075409 2.538 263.079193 7.527 264.09198 2.252 272.100311 4.792 276.089172 1.977 277.093567 4.701 284.098846 1.952 288.074188 2.915 289.081482 4.112 292.105896 9.163 303.09848 2.445 304.059174 3.476 304.106018 7.43 316.060394 1.946 332.100708 16.448 333.085052 10.351 340.088745 1.791 360.095428 43.505001 378.10611 100.0 378.163147 1.744 END IONS BEGIN IONS TITLE=CCMSLIB00010130664 PEPMASS=546.142 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=MCE-DRUG NAME=848141-11-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130664 SCANS=940 42.010342 1.456 42.01265 2.364 173.516846 0.967 360.095459 15.867 377.993622 0.678 378.105896 100.0 528.130493 1.138 546.141907 5.352 END IONS BEGIN IONS TITLE=CCMSLIB00010130665 PEPMASS=546.142 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=MCE-DRUG NAME=848141-11-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130665 SCANS=941 60.680561 2.905 173.531494 3.667 360.095947 18.714001 378.050385 2.971 378.106232 89.028999 546.141846 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130668 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130668 SCANS=944 41.038651 1.868 42.033924 1.641 43.017799 1.088 50.015156 2.754 51.022964 12.932 52.030758 1.033 53.038609 1.601 55.017853 0.891 55.054146 0.822 61.007328 0.534 62.015129 1.801 63.022926 10.026 64.030724 1.562 65.038559 40.498001 66.046394 2.005 67.054146 0.778 74.015076 8.4 75.022903 4.97 76.030724 7.374 77.038544 23.9 78.033836 1.108 78.046371 11.954 79.054169 6.32 81.069725 1.532 83.049141 0.966 85.00721 1.043 86.015068 3.552 87.022911 16.749001 88.030701 1.343 89.038551 28.916 90.046394 16.858999 91.050819 0.55 91.054199 94.952003 91.056793 1.469 92.049431 0.719 92.06205 2.114 93.069809 2.934 95.049103 20.989 95.085464 0.899 96.044289 0.607 97.00724 0.504 97.064728 1.866 98.015091 14.187 99.022903 5.891 100.030731 3.903 101.038551 0.82 102.046364 19.888 102.048416 0.411 103.041718 0.57 103.054199 6.686 104.049416 3.058 104.062012 2.28 105.044693 3.933 105.057281 2.501 105.069801 7.042 106.065086 63.374001 106.068329 0.57 107.049034 1.921 107.072906 54.841999 107.076126 0.572 107.085396 1.718 109.007294 2.068 109.064713 2.189 110.015083 5.993 111.022911 13.315 113.038559 6.865 115.054237 15.281 116.049484 2.397 116.062096 2.368 117.057281 17.332001 117.069885 2.975 118.065109 100.0 118.070076 0.929 119.049088 1.054 119.072929 9.925 119.085419 3.091 119.999428 2.316 120.080734 28.155001 121.007278 3.605 121.064667 2.86 121.084122 0.568 121.088531 17.502001 121.100998 1.866 122.015083 15.904 122.096313 36.831001 122.098701 0.935 123.022903 5.772 123.080353 0.682 124.030739 3.0 125.038574 2.159 126.046371 10.81 127.054222 6.668 128.049438 0.694 128.062027 70.564003 128.064362 1.042 128.067596 0.534 129.044693 0.772 129.069839 28.167999 130.065094 6.007 130.077728 0.973 131.049149 1.415 131.072983 2.354 131.08548 3.631 131.999451 1.833 132.0569 1.346 132.080765 27.98 132.083267 0.465 133.007294 2.111 133.064743 6.977 133.088547 33.133999 133.091034 0.802 133.101013 3.204 134.015106 3.429 134.096375 99.169998 134.098877 1.603 134.102448 0.793 135.022934 5.731 135.080338 4.967 136.030731 0.783 137.038574 5.186 138.046371 0.626 139.054245 7.851 140.0495 1.471 140.062103 0.795 141.057327 0.445 141.069901 8.592 142.065155 3.357 142.077759 2.547 143.073013 1.307 143.085526 3.755 144.057007 0.544 144.080826 1.864 145.064789 6.377 145.101151 2.08 146.015121 3.133 146.096405 6.551 147.022919 1.649 147.08049 5.779 147.104294 5.557 147.116776 0.575 148.030792 1.5 148.075714 7.829 148.088348 0.985 148.112061 33.374001 149.038635 2.824 149.095871 1.749 149.713547 0.631 149.716354 3.218 149.718369 0.969 150.046448 24.024 151.05426 7.638 152.062088 56.155998 153.069916 9.283 154.06514 3.743 154.077744 0.711 155.060394 2.812 155.072983 8.103 155.085449 2.755 155.999359 0.603 156.080811 29.999001 156.093384 3.268 157.007309 0.868 157.064743 1.28 157.088638 44.27 157.101181 1.07 158.015167 1.508 158.0728 0.609 158.096451 4.309 159.022995 1.32 159.080429 3.839 159.104172 1.654 160.112061 3.589 161.03862 8.33 161.096298 2.964 162.046448 5.091 162.127289 1.685 163.054291 18.042999 164.049591 0.542 164.062149 2.706 165.070023 6.5 166.065277 1.208 166.07756 0.84 167.04924 0.807 167.073013 1.635 167.085587 1.523 168.080948 1.294 169.064972 7.738 169.088715 0.998 169.10144 1.89 170.096588 21.046 171.080643 9.74 171.104416 30.662001 171.117004 8.327 172.088608 1.903 172.112244 98.929001 172.120911 0.564 173.05986 1.372 173.096313 10.431 173.120117 8.791 173.518372 1.252 173.522095 1.829 173.525116 1.519 173.52681 0.612 173.535263 0.838 174.046631 6.019 174.103958 1.478 174.127838 1.73 175.054443 2.973 175.136124 0.852 176.062256 44.208 177.05751 0.771 177.070114 11.393 178.065369 0.897 178.074066 0.875 178.077896 52.195 179.060516 1.19 179.073074 0.705 179.085724 12.789 180.080994 7.178 181.064987 2.794 181.088669 1.242 181.101288 2.079 182.096664 1.613 183.080414 0.436 183.104248 0.7 183.117111 1.091 184.112183 1.984 185.097549 0.888 185.119995 1.038 186.127899 2.713 187.054169 1.516 187.111511 1.096 188.062073 1.336 188.142944 1.516 189.06987 7.155 190.077591 0.667 191.085785 1.936 192.09346 1.284 193.101547 1.096 195.117752 0.948 197.096405 1.163 198.128036 1.768 199.111923 0.87 199.135849 1.053 208.113449 1.161 209.096375 1.054 210.127975 2.28 211.11203 2.033 211.135315 0.978 212.143234 0.852 215.085587 0.578 220.112274 0.696 221.119919 1.361 222.128128 2.418 223.112045 1.56 223.136307 1.619 224.143784 1.925 225.128357 1.204 226.077499 0.408 228.093704 0.563 230.096512 0.461 232.112122 0.54 234.127762 1.217 235.054611 0.445 235.111862 5.892 235.135635 10.672 235.148224 3.464 236.106766 0.535 236.119751 3.919 236.143539 73.757004 237.070007 4.035 237.115143 1.317 237.127579 8.415 237.151428 8.501 237.163773 0.671 238.077789 1.313 238.123032 0.625 238.159332 1.855 239.085632 12.309 240.080719 1.366 240.093567 1.205 241.088715 2.688 241.101212 2.28 242.096619 2.993 242.108643 0.508 242.153885 1.571 243.104401 0.747 243.116913 1.184 243.137894 0.433 244.112167 2.79 245.120102 0.74 245.132492 0.442 246.128021 1.055 249.152237 0.752 250.160675 0.937 252.093292 0.687 258.127686 1.101 260.144562 0.93 262.159485 1.0 269.153687 2.326 272.143463 0.583 273.152252 0.96 274.159637 1.647 280.170013 1.313 288.175293 3.027 291.173462 1.12 309.184387 1.183 314.190674 1.172 332.201477 1.304 372.232452 2.271 415.25174 1.151 430.273712 23.645 END IONS BEGIN IONS TITLE=CCMSLIB00010130669 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130669 SCANS=945 43.017799 3.824 55.01786 3.13 55.054146 2.89 67.054146 2.733 79.054016 8.443 81.069725 5.384 83.049141 3.396 91.054024 15.955 93.06974 9.209 95.048965 4.217 95.085464 3.158 97.064728 6.557 105.069626 17.875999 107.048935 6.75 107.072777 4.911 107.085396 6.037 109.064674 7.693 117.069923 8.734 119.085342 10.864 120.08062 9.714 121.064522 3.259 121.088562 14.729 121.100914 4.927 122.09613 18.415001 128.06221 3.71 129.069748 10.335 131.085464 12.76 132.080551 2.79 133.064697 11.921 133.088531 5.459 133.100693 5.208 134.096283 100.0 135.080322 17.454 141.069977 4.56 143.085449 8.854 144.080841 3.682 145.064606 7.797 145.101089 7.309 146.09613 5.847 147.080368 5.622 147.104324 4.992 148.075638 5.646 148.111877 21.475 149.09552 4.818 155.085373 9.683 157.06459 4.5 157.088043 3.236 157.101181 3.759 158.096436 15.145 159.080429 13.491 159.104172 5.814 160.112061 12.612 161.096298 10.415 162.127289 5.922 166.077332 2.824 167.085587 5.352 169.10144 6.642 171.104294 8.0 172.112274 28.888 173.096313 11.74 173.11998 4.312 173.518372 4.402 173.521561 6.427 173.525253 4.726 173.535263 2.947 174.103958 5.193 174.127655 5.522 175.136124 2.995 179.0858 4.856 181.101288 7.305 183.117172 3.834 184.112335 6.75 185.097549 3.122 185.119995 3.647 186.127899 9.533 187.111511 3.85 188.142944 5.327 191.086746 3.333 192.093521 4.512 193.101654 3.851 195.117752 3.331 197.096405 4.086 198.128036 6.212 199.111923 3.059 199.135849 3.7 208.113449 4.08 209.096375 3.704 210.127975 8.012 211.11203 7.144 211.135315 3.437 212.143234 2.995 221.119629 2.833 222.128128 8.498 223.112045 5.484 223.136307 5.688 224.143784 6.766 225.128357 4.231 235.134979 2.713 236.143967 18.273001 237.152039 3.333 238.159561 6.101 242.153503 3.695 249.152237 2.642 250.160675 3.294 260.144562 3.269 262.159973 3.514 269.153687 8.174 273.152893 3.372 274.159698 5.787 280.170013 4.613 288.175537 10.639 291.173462 3.934 309.184387 4.158 314.190948 4.12 332.201752 4.584 372.232605 7.98 415.25174 4.044 430.273712 83.095001 END IONS BEGIN IONS TITLE=CCMSLIB00010130671 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130671 SCANS=947 43.017799 3.824 55.01786 3.13 55.054146 2.89 67.054146 2.733 79.054008 8.443 81.069702 5.384 83.049141 3.396 91.053993 15.955 93.069771 9.209 95.048965 4.217 95.085464 3.158 97.064743 6.557 105.069633 17.875999 107.048927 6.75 107.072777 4.911 107.085381 6.037 109.064644 7.693 117.069931 8.734 119.085274 9.947 120.080696 9.714 121.064583 2.796 121.088585 14.729 122.096359 13.665 128.06221 3.71 129.069733 10.335 131.085434 12.76 132.080551 2.79 133.064774 11.921 133.088531 5.459 133.100403 3.11 134.096329 100.0 135.080338 17.454 141.069901 4.56 143.085541 8.854 144.080841 3.682 145.064606 7.797 145.101242 4.916 146.096298 5.847 147.080444 4.988 147.104324 4.992 148.075821 4.304 148.111877 17.688 149.095261 3.285 155.085358 9.683 157.064789 4.5 157.088043 3.236 157.101517 3.207 158.096497 15.145 159.08046 13.491 159.104187 5.814 160.112213 10.007 161.096329 8.306 166.077332 2.824 167.085587 5.352 169.101395 6.642 171.104294 8.0 172.112289 28.888 173.096359 8.256 173.120285 3.756 173.518311 4.097 173.521179 5.326 173.535263 2.947 174.103577 5.193 174.127502 3.657 179.085632 4.856 181.101151 7.305 183.11705 3.834 184.112198 6.75 185.119995 3.647 186.127747 5.925 191.086746 3.333 192.093521 4.512 193.101929 3.605 198.127792 6.212 199.111923 3.059 199.135849 3.7 208.113449 4.08 210.127975 8.012 211.112091 5.497 211.135315 3.437 212.143036 2.832 221.119629 2.833 222.128311 8.498 223.136307 5.688 224.143936 6.766 225.128433 3.117 235.134979 2.713 236.144028 11.851 237.152039 3.333 238.159058 4.561 249.152237 2.642 260.144562 3.269 262.159973 3.514 273.152893 3.372 274.160461 5.787 280.16925 3.215 288.175354 10.007 314.190948 4.12 END IONS BEGIN IONS TITLE=CCMSLIB00010130672 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130672 SCANS=948 122.095589 11.825 134.095871 27.566999 148.111237 6.886 160.111725 6.165 162.126678 4.774 173.52095 7.267 173.525253 5.687 186.127594 5.221 188.142639 4.631 242.153503 4.447 269.152466 6.929 291.173462 4.735 309.184387 5.003 372.232635 9.116 430.273712 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130673 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130673 SCANS=949 79.054031 3.878 81.069763 3.991 91.054131 5.958 93.069702 8.711 97.064705 6.253 105.069611 9.111 107.048958 4.694 107.085419 6.795 109.064713 7.688 117.069908 4.074 119.085403 13.405 120.080475 6.633 121.064476 4.021 121.088531 15.381 121.100914 6.079 122.096252 22.721001 129.069778 8.31 131.085541 8.74 133.064575 10.175 133.100876 6.425 134.096359 100.0 135.080307 20.591999 141.070084 4.048 143.085266 5.702 145.064606 3.796 145.100998 9.018 146.095901 4.869 147.080307 6.937 148.0755 6.966 148.112045 26.496 149.095703 5.945 155.085419 6.654 157.064362 5.019 157.100891 4.638 158.096207 5.482 159.080383 16.139999 159.104141 4.252 160.112076 15.561 161.096268 12.85 162.127701 7.307 169.101501 5.102 172.112244 22.000999 173.096268 14.485 173.119705 5.32 173.522461 7.93 174.104523 4.375 174.127747 6.814 175.136124 3.696 179.086044 3.92 181.101486 6.027 183.11731 3.829 184.112564 4.665 185.097549 3.852 186.128143 11.762 187.111511 4.751 188.143158 6.572 193.10141 4.752 195.117752 4.109 197.096405 5.042 198.128357 6.059 209.096375 4.57 211.111984 8.814 212.143433 3.695 222.127625 3.879 223.112045 6.766 224.143555 5.823 225.128296 5.22 236.143936 22.546 238.159943 7.527 250.160675 4.064 269.154572 10.085 274.158417 4.327 280.170532 5.692 288.17569 13.127 332.201752 5.656 372.232605 9.846 415.25174 4.99 END IONS BEGIN IONS TITLE=CCMSLIB00010130674 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130674 SCANS=950 43.017799 3.824 55.01786 3.13 55.054146 2.89 67.054146 2.733 79.054008 8.443 81.069702 5.384 83.049141 3.396 91.053993 15.955 93.069771 9.209 95.048965 4.217 95.085464 3.158 97.064743 6.557 105.069633 17.875999 107.048927 6.75 107.072777 4.911 107.085381 6.037 109.064644 7.693 117.069931 8.734 119.085274 9.947 120.080696 9.714 121.064583 2.796 121.088585 14.729 122.096359 13.665 128.06221 3.71 129.069733 10.335 131.085434 12.76 132.080551 2.79 133.064774 11.921 133.088531 5.459 133.100403 3.11 134.096344 100.0 135.080338 17.454 141.069901 4.56 143.085541 8.854 144.080841 3.682 145.064606 7.797 145.101242 4.916 146.096298 5.847 147.080444 4.988 147.104324 4.992 148.075821 4.304 148.111877 17.688 149.095261 3.285 155.085358 9.683 157.064789 4.5 157.088043 3.236 157.101517 3.207 158.096497 15.145 159.08046 13.491 159.104187 5.814 160.112213 10.007 161.096329 8.306 166.077332 2.824 167.085587 5.352 169.101395 6.642 171.104294 8.0 172.112289 28.888 173.096359 8.256 173.120285 3.756 173.518311 4.097 173.535263 2.947 174.103577 5.193 174.127502 3.657 179.085632 4.856 181.101151 7.305 183.11705 3.834 184.112198 6.75 185.119995 3.647 186.127747 5.925 191.086746 3.333 192.093521 4.512 193.101929 3.605 198.127792 6.212 199.111923 3.059 199.135849 3.7 208.113449 4.08 210.127975 8.012 211.112091 5.497 211.135315 3.437 212.143036 2.832 221.119629 2.833 222.128311 8.498 223.136307 5.688 224.143936 6.766 225.128433 3.117 235.134979 2.713 236.144028 11.851 237.152039 3.333 238.159058 4.561 249.152237 2.642 260.144562 3.269 262.159973 3.514 273.152893 3.372 274.160461 5.787 280.16925 3.215 288.175354 10.007 314.190948 4.12 END IONS BEGIN IONS TITLE=CCMSLIB00010130675 PEPMASS=430.274 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=MCE-DRUG NAME=mifepristone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 INCHIAUX=VKHAHZOOUSRJNA-GCNJZUOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130675 SCANS=951 134.096191 36.191002 173.52095 45.844002 430.275055 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130681 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130681 SCANS=957 91.053986 2.06 103.053856 1.835 127.035217 5.057 128.049423 2.478 146.059906 5.952 149.703461 1.384 149.708176 1.727 149.710846 2.13 149.713806 1.985 149.7164 8.389 149.718414 2.16 149.72052 1.835 149.723938 1.746 149.73024 0.816 149.733093 0.839 149.737701 0.732 153.034531 2.366 155.030243 3.977 164.063339 2.455 173.515656 2.663 173.521255 1.043 173.522919 4.029 173.526001 4.032 173.531189 2.95 173.533875 2.161 176.050659 2.971 177.032349 100.0 178.066422 20.656 219.057007 2.081 234.056686 4.351 239.067017 3.707 278.099091 2.496 529.154846 10.834 END IONS BEGIN IONS TITLE=CCMSLIB00010130682 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130682 SCANS=958 91.053986 2.06 103.053856 1.835 127.035217 5.057 128.049423 2.478 146.059906 5.952 153.034531 2.366 155.030243 3.977 164.063339 2.455 173.515656 2.663 173.526596 4.032 173.531189 2.95 173.533875 2.161 176.050659 2.971 177.032349 100.0 178.066422 20.656 219.057007 2.081 234.056686 4.351 239.067017 3.707 278.099091 2.496 529.155334 10.834 END IONS BEGIN IONS TITLE=CCMSLIB00010130683 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130683 SCANS=959 91.053986 2.06 103.053856 1.835 127.035217 5.057 128.049423 2.478 146.059906 5.952 153.034531 2.366 155.030243 3.977 164.063339 2.455 173.515854 2.663 173.527298 4.032 176.050659 2.971 177.032349 100.0 178.066422 20.656 219.057007 2.081 234.056686 4.351 239.067017 3.707 278.099091 2.496 END IONS BEGIN IONS TITLE=CCMSLIB00010130684 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130684 SCANS=960 173.515411 19.370001 173.530762 27.228001 173.533875 19.945 529.155212 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130685 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130685 SCANS=961 173.525833 44.879002 173.531708 30.16 529.155518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130686 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130686 SCANS=962 127.035278 6.611 146.059982 4.313 173.515854 6.103 177.032333 100.0 178.066528 18.08 278.099365 3.923 END IONS BEGIN IONS TITLE=CCMSLIB00010130687 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130687 SCANS=963 173.515411 22.716999 173.533875 23.392 529.155518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130689 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130689 SCANS=965 40.342716 2.78 42.010689 1.089 42.01297 0.985 54.046455 0.375 63.022923 0.264 64.030724 0.853 65.038559 0.28 79.02092 0.632 79.041626 1.254 82.064529 0.78 89.038536 0.294 91.041634 5.093 92.049431 0.703 104.049492 0.329 105.044716 0.727 118.052597 0.36 139.05423 0.811 140.04953 0.312 140.062057 1.422 149.701355 0.335 149.706131 0.384 149.708344 0.481 149.713593 1.057 149.715958 1.422 149.718048 0.566 149.719467 0.583 149.724335 0.435 149.72731 0.394 157.044861 1.318 158.040054 0.496 159.060471 0.255 164.049484 0.704 165.05751 0.218 166.065247 3.332 167.073029 11.2 168.068176 0.214 171.06778 0.367 173.51796 0.545 173.522797 0.718 173.524323 0.641 173.526459 0.712 183.060608 0.458 184.055832 30.461 185.06369 2.33 186.071503 1.925 191.060425 0.457 192.068268 2.001 193.076096 19.773001 193.081512 0.222 194.083847 19.266001 198.055008 0.267 198.071487 2.839 210.059021 0.915 210.071472 0.368 211.066803 3.63 211.079269 0.299 212.074692 0.726 213.082321 9.046 220.087357 0.24 226.073837 1.81 236.074768 0.487 242.050552 0.972 275.086029 0.281 286.090729 0.382 287.098236 0.894 288.09314 0.283 302.109283 0.345 303.116821 0.623 311.084564 0.217 312.093414 1.111 313.101227 0.652 314.109009 28.726999 315.088837 0.22 315.09494 0.384 315.099365 0.366 315.108856 0.342 315.116638 82.303001 315.119873 0.533 315.134064 0.28 315.138275 0.621 315.201721 0.513 331.111542 0.756 347.106201 8.028 362.978058 0.75 363.069519 0.219 363.083435 100.0 378.106873 59.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010130690 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130690 SCANS=966 40.341087 1.046 40.342716 2.78 42.010689 1.089 42.01297 0.985 79.020782 0.632 82.064529 0.78 167.072662 0.698 173.51796 0.545 173.522125 0.718 173.527634 0.712 184.055374 0.453 193.075317 1.233 194.083389 6.105 213.081772 2.679 242.050232 0.746 314.108826 3.796 315.116516 82.303001 315.119873 0.533 315.201721 0.513 331.111725 0.477 347.106262 3.899 362.978058 0.75 363.083496 100.0 378.106873 59.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010130691 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130691 SCANS=967 82.064537 0.923 167.072662 0.848 173.51796 0.663 173.522446 0.873 184.055374 0.551 193.075317 1.498 194.083389 7.418 213.081772 3.255 242.050232 0.907 314.108826 4.612 315.116486 100.0 315.201721 0.624 331.111725 0.579 347.106262 4.738 363.083191 10.244 END IONS BEGIN IONS TITLE=CCMSLIB00010130692 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130692 SCANS=968 40.341087 1.046 40.343231 2.78 79.020454 0.632 82.064529 0.78 173.52272 0.672 173.52684 0.712 315.117157 1.889 362.978058 0.75 363.08371 100.0 378.107574 8.645 END IONS BEGIN IONS TITLE=CCMSLIB00010130693 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130693 SCANS=969 40.341389 1.796 40.343609 1.328 42.010689 1.824 42.01297 1.65 79.021141 0.986 173.521179 1.102 173.528717 0.87 315.119873 0.892 363.08316 92.361 378.106781 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130694 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130694 SCANS=970 82.064537 0.923 167.072662 0.848 173.522446 0.873 184.055374 0.551 193.075317 1.498 194.083344 7.418 213.081772 3.255 242.050232 0.907 314.109009 4.612 315.116455 100.0 315.201721 0.624 331.111725 0.579 347.106201 4.738 363.083191 10.244 END IONS BEGIN IONS TITLE=CCMSLIB00010130695 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130695 SCANS=971 40.341087 1.046 40.343231 2.78 79.020454 0.632 82.064529 0.78 173.52684 0.712 315.117157 1.889 362.978058 0.75 363.08374 100.0 378.107727 8.645 END IONS BEGIN IONS TITLE=CCMSLIB00010130696 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130696 SCANS=972 40.341389 1.796 40.343609 1.328 42.010689 1.824 42.01297 1.65 79.021141 0.986 173.528717 0.87 315.119873 0.892 363.08313 92.361 378.10672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130701 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130701 SCANS=977 43.017879 0.984 55.054134 2.073 57.033363 100.0 57.036663 3.174 63.022923 1.279 65.038589 1.32 67.054016 1.903 69.033455 1.508 69.069717 2.001 75.043716 4.837 79.053825 2.488 81.069687 2.0 83.085457 0.797 87.043877 1.932 89.038544 2.141 91.054115 6.404 93.06971 4.668 95.048874 3.177 95.085304 5.977 102.046432 0.856 105.069717 6.731 107.04892 1.669 107.085289 11.776 109.064674 2.853 109.100761 1.487 115.038658 48.778999 115.054161 8.713 117.069847 3.663 119.085396 11.901 121.064636 24.216999 121.101105 2.702 123.080254 2.91 128.061951 2.527 129.069778 2.39 131.085358 4.962 133.064468 2.816 133.101089 4.151 135.080338 23.865 141.069733 1.794 142.077393 2.124 143.085373 5.622 145.064728 5.409 145.100937 4.618 147.080292 30.886 149.095871 2.48 149.710678 1.067 149.713257 2.487 149.715942 6.817 149.720917 1.004 149.723816 0.669 151.075165 5.971 153.090881 5.217 155.061844 1.383 155.085892 1.857 157.101089 4.077 158.072495 2.67 159.080429 13.812 161.096069 6.514 165.069901 0.688 166.077652 0.677 167.0858 2.031 169.101624 1.706 170.072784 2.351 171.080505 21.927999 171.117035 2.997 173.09613 10.811 173.51532 1.809 173.51825 2.304 173.522064 2.885 173.524078 4.861 173.527542 4.653 175.112335 1.607 177.090485 1.469 179.0858 1.972 183.080765 3.026 185.096237 13.2 187.075195 1.871 187.11203 2.175 190.077896 0.885 191.085617 0.647 193.101852 1.878 194.072647 0.876 195.05722 1.438 195.080368 2.106 195.116943 0.75 196.088516 1.656 197.096146 5.862 198.103592 1.579 199.112183 2.136 205.101807 2.221 207.080872 0.739 208.088791 3.408 209.096329 6.001 209.117065 2.693 211.111847 3.54 215.085754 1.342 216.094208 1.639 218.072739 1.231 219.080414 1.528 221.096558 9.392 222.104233 3.453 223.112259 8.194 223.132751 1.41 224.120071 2.439 225.112228 4.987 225.129471 1.479 228.093521 1.275 229.101318 1.873 230.109665 2.399 231.080688 0.869 231.117065 2.3 232.088516 0.997 233.09639 4.11 234.104385 3.448 235.112091 7.012 236.120117 1.642 237.127686 3.294 239.085861 0.837 242.108902 0.711 243.116852 3.432 244.088303 0.729 245.096558 1.93 246.10437 2.49 247.11232 3.871 248.120163 5.837 249.127838 5.35 253.100967 1.949 254.108749 0.821 255.080597 0.731 256.088165 2.199 257.07312 1.764 257.096283 1.955 258.104065 1.249 258.140686 0.9 259.112305 2.847 260.11969 3.629 261.127686 7.215 262.135803 6.898 263.143402 10.92 264.151337 2.915 268.124908 1.066 269.132935 0.728 270.104309 1.175 271.112213 8.355 272.120117 4.099 273.127777 2.206 275.143127 6.786 276.151367 4.182 277.124084 1.104 277.159088 12.841 278.167419 3.128 279.139832 1.418 279.174622 41.577 281.154053 1.282 283.14859 0.822 285.127563 3.363 286.135651 9.233 289.158722 2.414 290.130463 0.678 291.137848 1.258 291.174896 18.42 295.16983 2.12 297.104797 1.515 297.18576 1.729 301.159027 34.768002 302.167175 1.1 309.18576 2.728 313.135834 2.213 315.150391 1.199 319.126678 1.133 319.169617 31.549999 337.135376 9.744 337.18045 15.381 355.145721 4.629 355.190918 3.488 373.156921 5.272 375.194305 1.335 391.168579 1.112 393.206909 10.073 411.217957 6.327 429.183258 7.327 503.21991 18.809 521.236328 1.392 END IONS BEGIN IONS TITLE=CCMSLIB00010130702 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130702 SCANS=978 55.054005 2.073 57.033298 100.0 57.036663 3.174 67.054016 1.903 69.033455 1.508 69.069633 2.001 75.043716 4.837 79.053825 2.488 81.069687 2.0 87.043877 1.932 91.054024 6.404 93.069641 4.668 95.048874 3.177 95.085304 5.977 105.069649 6.731 107.04892 1.669 107.085274 11.776 109.064674 2.853 109.100761 1.487 115.038658 48.778999 115.053932 1.592 117.069878 3.663 119.085342 11.901 121.064621 24.216999 121.101128 2.702 123.080254 2.91 128.061874 1.61 129.069717 2.39 131.085342 4.962 133.064468 2.816 133.101074 4.151 135.080338 23.865 141.069626 1.794 142.077393 2.124 143.085312 5.622 145.064697 5.409 145.100937 4.618 147.080276 30.886 149.095871 2.48 151.075165 5.971 153.090881 5.217 155.061844 1.383 155.085892 1.857 157.101089 4.077 158.072449 2.67 159.080444 13.812 161.096069 6.514 167.0858 2.031 169.101624 1.706 170.072784 2.351 171.08049 21.927999 171.117035 2.997 173.096146 10.811 173.51532 1.809 173.51825 2.304 173.522018 2.885 173.52771 4.653 175.112335 1.607 177.090485 1.469 179.085876 1.972 183.080765 3.026 185.096237 13.2 187.075195 1.871 187.11203 2.175 193.101852 1.878 195.05722 1.438 195.080154 2.106 196.088577 1.656 197.096191 5.862 198.103592 1.579 199.112183 2.136 205.101807 2.221 208.089096 3.408 209.09642 6.001 209.117065 2.693 211.111923 3.54 216.094742 1.639 219.080124 1.5 221.096634 9.392 222.104233 3.453 223.112518 8.194 223.132751 1.41 224.120071 2.439 225.112228 4.987 225.129471 1.479 230.109924 2.399 231.117126 2.3 233.096375 3.287 234.104568 3.448 235.112137 7.012 236.120438 1.642 237.127747 3.294 245.097061 1.93 246.104584 2.49 247.11261 3.871 248.12027 5.837 249.128113 5.35 257.07312 1.764 259.112732 2.847 260.11969 3.629 261.127747 7.215 262.135956 6.898 263.143463 10.92 264.152039 1.758 271.112915 2.728 272.120453 3.504 273.127899 2.206 275.143127 6.786 276.151489 4.182 277.124084 1.104 277.159088 12.841 278.167725 3.128 279.139832 1.418 279.174866 28.958 281.154053 1.282 286.1362 4.786 289.158722 2.414 291.137848 1.258 291.174927 18.42 295.16983 2.12 297.104797 1.515 297.18576 1.729 301.159332 28.111 302.167694 1.1 309.18576 2.728 313.135834 2.213 315.150391 1.199 319.126678 1.133 319.169617 31.549999 337.135376 9.744 337.18045 15.381 355.145721 4.629 355.190918 3.488 373.156921 5.272 375.194305 1.335 391.168579 1.112 393.206909 10.073 411.217957 6.327 429.183258 7.327 503.21991 18.809 521.236328 1.392 END IONS BEGIN IONS TITLE=CCMSLIB00010130703 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130703 SCANS=979 55.054005 2.073 57.033295 100.0 57.036587 3.174 67.054016 1.903 69.033455 1.508 69.069633 2.001 79.053825 2.488 81.069687 2.0 91.054024 6.404 93.069641 4.668 95.048874 3.177 95.085251 5.977 105.069649 6.731 107.04892 1.669 107.085304 11.776 109.064674 2.853 109.100761 1.487 115.053932 1.592 117.069878 3.663 119.085327 11.901 121.064606 24.216999 121.101128 2.702 123.080299 2.91 128.061874 1.61 129.069717 2.39 131.085342 4.962 133.064468 2.816 133.101013 4.151 135.080368 23.865 141.069626 1.794 142.077393 2.124 143.085312 5.622 145.064697 5.409 145.100937 4.618 147.080353 30.886 149.095871 2.48 151.075317 4.754 153.091156 2.339 155.085892 1.857 157.101089 4.077 158.072449 2.67 159.080429 13.812 161.096146 6.514 167.0858 2.031 169.101624 1.706 170.072784 2.351 171.080551 21.927999 171.117035 2.997 173.096268 10.811 173.52771 4.653 175.112335 1.607 179.085876 1.972 183.080765 3.026 185.096375 13.2 187.075363 1.871 187.111862 2.175 193.101852 1.878 195.080154 2.106 196.088577 1.656 197.096344 5.862 198.103592 1.579 199.112183 2.136 205.101807 2.221 208.089096 3.408 209.09642 6.001 211.111923 3.54 216.094742 1.639 219.080124 1.5 221.096619 9.392 222.104233 3.453 223.112701 8.194 224.120071 2.439 225.129471 1.479 230.109924 2.399 231.117126 2.3 233.096375 3.287 234.104568 3.448 235.112427 7.012 236.120438 1.642 237.127747 3.294 245.097061 1.93 246.104584 2.49 247.11261 3.871 248.12027 5.837 249.128189 5.35 259.112732 2.847 260.11969 3.629 261.127808 7.215 262.135956 6.898 263.143921 10.92 264.152039 1.758 271.112915 2.728 272.120453 3.504 273.127899 2.206 275.142914 2.06 276.151489 4.182 277.159546 4.602 278.167725 3.128 279.175476 4.641 286.1362 4.786 289.159119 1.493 291.176208 2.244 301.160828 3.307 END IONS BEGIN IONS TITLE=CCMSLIB00010130704 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130704 SCANS=980 57.033154 84.441002 57.036541 4.587 75.043556 10.115 87.044014 3.838 115.038498 100.0 135.080124 12.466 147.079895 20.739 151.074936 8.251 153.090439 5.879 159.080048 3.743 161.095932 3.32 171.0802 7.665 173.095871 6.447 173.51532 4.144 173.51825 5.279 185.0961 13.345 187.112244 3.075 209.11673 3.713 223.132751 3.231 225.112259 11.426 261.127655 5.879 263.143219 14.023 275.143616 11.265 277.159241 19.648001 279.174896 54.657001 289.15799 3.277 291.174957 30.937 295.170074 3.172 301.159363 47.360001 309.186066 5.331 313.135071 3.913 319.169769 72.287003 337.135651 19.309999 337.180725 31.583 355.146149 8.896 355.190918 7.992 373.157318 8.902 375.194366 3.025 393.207184 23.079 411.218109 14.497 429.183838 16.788 503.22049 43.094002 521.236328 3.189 END IONS BEGIN IONS TITLE=CCMSLIB00010130705 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130705 SCANS=981 57.033386 100.0 57.036964 2.489 75.043861 7.59 87.043755 3.032 95.085617 1.708 107.085098 2.916 115.038795 76.546997 119.08551 1.791 121.064804 3.079 123.080147 1.782 133.101196 3.229 135.080383 15.274 147.080338 21.813 149.095856 2.207 151.07518 9.369 153.090988 8.188 155.061844 2.171 159.080826 2.948 161.096008 5.741 171.08046 9.942 173.096008 8.064 173.522018 4.527 177.090485 2.304 185.09613 16.363001 187.074982 2.379 187.112091 2.338 195.05722 2.256 197.095688 2.603 209.117279 4.227 211.111938 2.795 221.096695 2.613 223.111771 3.114 225.112183 5.02 235.11087 2.501 237.127731 2.387 249.127869 2.585 257.07312 2.768 261.127716 5.93 263.143127 16.594999 275.142822 10.65 277.124084 1.733 277.158844 20.152 279.139832 2.225 279.174744 45.443001 281.154053 2.012 289.158936 3.788 291.137848 1.975 291.174744 28.906 295.169647 3.328 297.104797 2.377 297.18576 2.714 301.159119 44.112999 302.167694 1.726 309.185486 4.281 313.136414 3.472 315.150391 1.881 319.126678 1.778 319.169434 45.376999 337.135132 15.292 337.180206 24.136999 355.145355 7.265 355.190918 4.963 373.156616 8.272 375.194275 2.095 391.168579 1.745 393.206573 13.145 411.217499 2.844 429.182556 9.6 503.218414 11.628 END IONS BEGIN IONS TITLE=CCMSLIB00010130706 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130706 SCANS=982 55.054005 2.073 57.033279 100.0 57.036587 3.174 57.038269 2.066 67.054016 1.903 69.033455 1.508 69.069633 2.001 79.053825 2.488 81.069687 2.0 91.054001 6.404 93.069641 4.668 95.048874 3.177 95.085258 5.977 105.069656 6.731 107.04892 1.669 107.085281 11.776 109.064674 2.853 109.100761 1.487 115.053932 1.592 117.069878 3.663 119.085312 11.901 121.064583 24.216999 121.101128 2.702 123.080299 2.91 128.061874 1.61 129.069717 2.39 131.085342 4.962 133.064468 2.816 133.101105 4.151 135.080353 23.865 141.069626 1.794 142.077393 2.124 143.085297 5.622 145.064697 5.409 145.100937 4.618 147.080353 30.886 149.095871 2.48 151.075287 4.754 153.091156 2.339 155.085892 1.857 157.101181 4.077 158.072449 2.67 159.080429 13.812 161.096176 6.514 167.0858 2.031 169.101624 1.706 170.072784 2.351 171.080536 21.927999 171.117035 2.997 173.096268 10.811 173.528122 2.483 175.112335 1.607 179.085876 1.972 183.080765 3.026 185.096329 13.2 187.075363 1.871 187.111862 2.175 193.101852 1.878 195.080154 2.106 196.088577 1.656 197.096436 5.862 198.103592 1.579 199.112183 2.136 205.101807 2.221 208.089096 3.408 209.096634 6.001 211.111923 3.54 216.094742 1.639 219.080124 1.5 221.096619 9.392 222.104233 3.453 223.112595 8.194 224.120071 2.439 225.129471 1.479 230.109924 2.399 231.117126 2.3 233.096375 3.287 234.104538 3.448 235.112503 7.012 236.120438 1.642 237.127518 3.294 245.097061 1.93 246.104584 2.49 247.112717 3.871 248.120453 5.837 249.128036 5.35 259.112732 2.847 260.11969 3.629 261.12793 7.215 262.136017 6.898 263.143982 10.92 264.152039 1.758 271.112915 2.728 272.120453 3.504 273.127899 2.206 275.142914 2.06 276.151489 4.182 277.159668 4.602 278.167725 3.128 279.175385 4.641 286.136444 4.786 289.159119 1.493 291.176208 2.244 301.160828 3.307 END IONS BEGIN IONS TITLE=CCMSLIB00010130707 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130707 SCANS=983 57.033348 75.810997 115.038803 100.0 135.080444 14.191 147.079971 16.077999 151.07515 10.505 171.080414 8.027 173.51825 14.09 185.096085 11.278 225.11261 12.399 263.143158 12.474 275.144592 9.992 277.159943 18.597 279.175079 62.265999 291.174988 29.427 301.15976 52.762001 319.170197 77.825996 337.136047 21.49 337.181091 33.455002 355.145813 11.977 355.190735 9.233 373.158264 9.662 393.207886 23.686001 411.218353 16.485001 429.183258 15.661 503.220276 42.792999 END IONS BEGIN IONS TITLE=CCMSLIB00010130708 PEPMASS=521.23 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=MCE-DRUG NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130708 SCANS=984 57.033329 100.0 75.043831 12.064 115.038765 76.971001 135.08049 16.389999 147.080276 22.768 151.075027 7.197 153.091003 10.039 171.080811 10.313 173.09549 7.913 173.520996 11.146 185.096344 20.021999 261.128357 6.532 263.144226 14.09 275.143127 10.986 277.159363 25.976999 279.175171 52.880001 291.175018 29.541 301.159729 50.473 319.170044 60.696999 337.135406 18.417 337.180878 32.272999 355.146912 7.319 355.190857 6.738 373.157684 8.621 393.207275 15.802 429.184021 9.714 503.219727 14.328 END IONS BEGIN IONS TITLE=CCMSLIB00010130721 PEPMASS=810.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pimecrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 INCHIAUX=KASDHRXLYQOAKZ-XDSKOBMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130721 SCANS=997 55.054119 9.874 56.049328 5.871 65.038376 6.531 67.054039 15.877 69.033279 18.146 69.069626 6.142 71.048912 3.86 79.053986 33.035 81.069687 33.139 82.064903 4.208 83.048958 5.91 84.080582 100.0 85.064644 8.302 91.054039 32.84 93.069695 26.43 95.04892 20.868 95.08535 23.503 105.06974 31.528 107.048836 5.174 107.085342 29.343 109.028252 75.688004 109.064651 14.398 109.101036 6.05 110.059998 7.366 111.080307 9.233 115.030678 6.467 115.053902 5.403 117.06974 9.161 119.085403 27.871 121.064713 8.853 121.101074 10.685 123.043892 7.683 123.080284 8.668 123.116707 20.358999 128.061707 6.245 128.07048 25.237 129.069733 15.211 130.086166 23.719999 131.085449 20.524 133.101273 13.484 135.080292 6.657 135.117462 3.677 137.059738 5.913 137.095886 3.86 141.070023 4.796 142.077835 4.97 143.085495 22.969 145.065033 3.637 145.101089 21.165001 147.080231 8.711 147.116791 10.693 149.059647 5.846 149.095901 6.124 149.132553 6.348 149.713928 3.272 149.715958 17.24 149.718521 3.534 151.111694 9.849 152.106903 11.44 155.085693 6.225 156.093353 6.486 157.101089 14.229 159.080643 5.679 159.116776 12.41 161.095779 5.6 161.132782 4.585 163.111435 3.574 169.101288 7.505 171.117035 19.59 173.096558 4.128 173.132736 10.329 173.521133 10.657 173.52446 11.23 173.526367 10.599 175.0755 5.527 175.111725 4.342 177.127625 5.018 181.101746 3.84 183.117355 11.364 185.13266 10.592 187.11203 4.273 187.148209 4.182 192.102127 7.498 195.117188 6.501 197.133255 3.94 201.128143 6.443 211.111725 4.121 220.096832 3.65 234.113068 32.744999 237.163483 5.299 239.120987 4.303 254.103073 7.686 266.103149 17.004 271.17041 3.691 281.130188 4.19 299.165863 3.601 428.247131 5.757 492.296753 4.121 520.292236 6.661 564.319458 5.574 END IONS BEGIN IONS TITLE=CCMSLIB00010130722 PEPMASS=810.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pimecrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 INCHIAUX=KASDHRXLYQOAKZ-XDSKOBMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130722 SCANS=998 55.054119 9.874 56.049328 5.871 65.038376 6.531 67.054039 15.877 69.033279 18.146 69.069626 6.142 71.048912 3.86 79.053986 33.035 81.069687 33.139 82.064903 4.208 83.048958 5.91 84.080574 100.0 85.064644 8.302 91.054039 32.84 93.069695 26.43 95.04892 20.868 95.08535 23.503 105.06974 31.528 107.048836 5.174 107.085342 29.343 109.028252 75.688004 109.064651 14.398 109.101036 6.05 110.059998 7.366 111.080307 9.233 115.030678 6.467 115.053902 5.403 117.06974 9.161 119.085403 27.871 121.064713 8.853 121.101074 10.685 123.043877 7.683 123.080284 8.668 123.116707 20.358999 128.061707 6.245 128.07048 25.237 129.069733 15.211 130.086166 23.719999 131.085449 20.524 133.101273 13.484 135.080292 6.657 135.117462 3.677 137.059738 5.913 137.095886 3.86 141.070023 4.796 142.077835 4.97 143.085495 22.969 145.065033 3.637 145.101089 21.165001 147.080231 8.711 147.116791 10.693 149.059647 5.846 149.095901 6.124 149.132553 6.348 151.111694 9.849 152.106903 11.44 155.085693 6.225 156.093353 6.486 157.101089 14.229 159.080643 5.679 159.116776 12.41 161.095779 5.6 161.132782 4.585 163.111435 3.574 169.101288 7.505 171.117035 19.59 173.096558 4.128 173.132736 10.329 173.521133 10.657 173.526199 10.599 175.0755 5.527 175.111725 4.342 177.127625 5.018 181.101746 3.84 183.117355 11.364 185.13266 10.592 187.11203 4.273 187.148209 4.182 192.102127 7.498 195.117188 6.501 197.133255 3.94 201.128143 6.443 211.111725 4.121 220.096832 3.65 234.113144 32.744999 237.163483 5.299 239.120987 4.303 254.103073 7.686 266.103149 17.004 271.17041 3.691 281.130188 4.19 299.165863 3.601 428.247131 5.757 492.296753 4.121 520.292236 6.661 564.319458 5.574 END IONS BEGIN IONS TITLE=CCMSLIB00010130723 PEPMASS=810.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pimecrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 INCHIAUX=KASDHRXLYQOAKZ-XDSKOBMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130723 SCANS=999 55.054119 9.874 56.049328 5.871 65.038376 6.531 67.054039 15.877 69.033279 18.146 69.069626 6.142 71.048912 3.86 79.053986 33.035 81.069687 33.139 82.064903 4.208 83.048958 5.91 84.080559 100.0 85.064644 8.302 91.054039 32.84 93.069695 26.43 95.04892 20.868 95.08535 23.503 105.06974 31.528 107.048836 5.174 107.085342 29.343 109.028252 75.688004 109.064651 14.398 109.101036 6.05 110.059998 7.366 111.080307 9.233 115.030678 6.467 115.053902 5.403 117.06974 9.161 119.085403 27.871 121.064713 8.853 121.101074 10.685 123.043877 7.683 123.080284 8.668 123.116707 20.358999 128.061707 6.245 128.070496 25.237 129.069733 15.211 130.086212 16.605 131.085449 20.524 133.101273 13.484 135.080292 6.657 135.117462 3.677 137.059738 5.913 137.095886 3.86 141.070023 4.796 142.077835 4.97 143.085495 22.969 145.065033 3.637 145.101089 21.165001 147.080231 8.711 147.116791 10.693 149.059647 5.846 149.095901 6.124 149.132553 6.348 151.111694 9.849 152.106903 11.44 155.085693 6.225 156.093353 6.486 157.101089 14.229 159.080643 5.679 159.116776 12.41 161.095779 5.6 161.132782 4.585 163.111435 3.574 169.101288 7.505 171.116989 19.59 173.096558 4.128 173.132736 10.329 173.521133 10.657 175.0755 5.527 175.111725 4.342 177.127625 5.018 181.101746 3.84 183.117355 11.364 185.13266 10.592 187.11203 4.273 187.148605 4.007 192.102127 7.498 195.117188 6.501 197.133255 3.94 201.128143 6.443 211.111725 4.121 271.17041 3.691 END IONS BEGIN IONS TITLE=CCMSLIB00010130724 PEPMASS=810.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pimecrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 INCHIAUX=KASDHRXLYQOAKZ-XDSKOBMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130724 SCANS=1000 84.080666 63.287998 130.085968 43.477001 173.52533 100.0 234.113358 77.765999 266.102539 33.250999 520.291748 62.851002 564.319458 52.592999 END IONS BEGIN IONS TITLE=CCMSLIB00010130725 PEPMASS=810.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pimecrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 INCHIAUX=KASDHRXLYQOAKZ-XDSKOBMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130725 SCANS=1001 84.080597 100.0 128.070419 11.025 130.086166 70.745003 171.117188 15.445 173.527145 28.966999 187.147827 12.472 220.096832 10.887 234.113083 97.663002 237.163483 15.804 239.120987 12.833 254.103073 22.922001 266.103271 50.714001 281.130188 12.497 299.165863 10.739 428.247131 17.17 492.296753 12.291 520.293091 12.147 END IONS BEGIN IONS TITLE=CCMSLIB00010130739 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130739 SCANS=1015 40.018227 0.042 41.026054 0.739 41.038624 0.082 42.033894 0.366 44.049515 0.424 45.033527 0.054 47.465504 0.135 47.468254 0.088 49.00745 0.013 50.015148 1.277 51.019531 0.02 51.022972 15.273 51.025406 0.034 52.030773 0.195 53.013432 0.012 53.038635 1.281 54.033821 0.067 55.017887 0.066 55.041634 0.017 56.049465 4.259 56.05159 0.014 57.057293 0.016 61.007263 0.16 62.015091 0.297 63.022938 0.342 65.038559 0.7 66.046379 0.033 67.054207 0.131 68.049461 0.02 69.069916 0.017 70.065048 1.713 70.067307 0.024 71.072884 0.032 72.044334 0.026 72.080688 0.701 73.007332 0.015 74.01506 2.084 74.017487 0.023 75.015511 0.013 75.022926 9.766 75.025406 0.092 75.027679 0.016 75.029709 0.012 76.030724 1.677 76.033272 0.018 77.00206 0.013 77.028671 0.012 77.031456 0.029 77.034653 0.027 77.038567 24.289 77.041023 0.398 77.044044 0.044 77.046364 0.015 78.041992 0.022 78.046364 0.033 81.033524 0.06 82.065117 0.022 85.007225 0.02 85.052132 0.024 86.015068 0.313 87.022903 0.988 89.038559 0.152 90.046432 0.021 91.048981 0.022 91.05423 12.683 91.056946 0.192 91.060455 0.028 91.064316 0.013 94.041351 0.024 94.065109 0.043 95.039452 0.014 95.044411 0.03 95.049164 14.212 95.05204 0.185 95.054977 0.032 95.057999 0.016 96.080811 0.02 97.007195 0.152 97.053429 0.025 98.015053 1.924 98.059982 0.064 98.096405 0.082 99.022926 0.546 100.030739 0.525 100.06015 0.039 100.068726 0.023 100.075607 16.027 100.078606 0.203 100.082626 0.195 100.087128 0.115 100.090813 0.089 100.095314 0.042 101.038643 1.831 101.042519 0.015 102.046417 0.062 103.054291 2.281 103.058357 0.021 104.0494 0.035 105.033592 0.04 105.044777 2.2 105.048851 0.017 105.057205 0.012 106.04184 0.013 109.007233 0.055 110.01506 0.05 111.022919 0.087 111.043907 0.019 113.038719 0.013 114.046501 0.03 115.046829 0.022 115.049507 0.037 115.05426 12.289 115.057388 0.142 115.059616 0.058 115.062637 0.022 116.049362 0.081 116.06208 1.388 117.057228 0.106 117.061653 0.02 117.064995 0.078 117.069916 15.421 117.072159 0.281 117.074821 0.117 117.078438 0.024 117.084724 0.012 118.041199 0.015 118.065163 0.071 118.073212 0.013 119.049225 2.636 119.051376 0.03 119.054207 0.021 122.015038 0.035 123.02285 0.013 125.038689 0.508 126.037155 0.013 126.041023 0.063 126.046448 12.949 126.048561 0.199 126.051476 0.109 126.055016 0.02 126.091377 0.653 127.037895 0.023 127.042206 0.024 127.04538 0.042 127.048828 0.166 127.054276 32.923 127.056427 0.494 127.059555 0.244 127.063339 0.059 127.066086 0.018 127.069344 0.011 127.071518 0.021 128.049438 0.141 128.057724 0.036 128.062103 0.287 129.044785 1.777 129.047012 0.018 129.057205 0.058 129.069962 0.035 130.041367 0.015 130.06517 0.013 131.049301 0.095 132.044388 0.023 133.052017 0.023 133.065033 0.027 139.054306 0.014 142.065018 0.049 143.049347 0.049 143.072906 0.189 144.044342 0.019 144.057098 0.605 144.08075 0.486 144.993515 0.015 144.997253 0.016 145.017715 0.017 145.023529 0.013 145.035019 0.021 145.039246 0.022 145.042603 0.015 145.046448 0.032 145.051849 0.076 145.054001 0.121 145.058029 0.44 145.064819 72.178001 145.071426 0.528 145.074753 0.22 145.077057 0.11 145.079559 0.048 145.085541 0.095 145.088638 0.025 145.091812 0.086 145.099411 0.043 145.113434 0.013 145.130417 0.013 145.134201 0.015 145.186646 0.013 146.059937 0.07 146.068329 0.079 147.069199 0.12 149.70369 0.018 149.71048 0.028 149.713318 0.01 149.716049 0.045 149.717941 0.021 149.720337 0.026 149.724747 0.025 149.731979 0.013 150.046387 0.146 151.05423 0.032 152.049454 0.015 152.062057 0.318 153.045227 0.02 153.057281 0.023 153.070023 0.077 154.041611 0.074 154.065109 0.454 154.077789 0.03 154.916153 0.015 154.989456 0.014 154.996658 0.022 155.002945 0.042 155.010757 0.133 155.019348 0.451 155.025543 0.327 155.029358 0.057 155.031433 0.052 155.035278 0.104 155.037857 0.102 155.039917 0.144 155.041931 0.669 155.049454 100.0 155.052963 0.072 155.056976 0.77 155.06044 26.808001 155.065369 0.091 155.067917 0.157 155.070663 0.112 155.073364 0.21 155.07959 0.445 155.084717 0.105 155.087128 0.197 155.090378 0.014 155.096848 0.089 155.099625 0.019 155.104355 0.042 155.186203 0.02 156.044373 0.066 156.052917 0.099 156.057495 0.164 156.063995 0.025 156.080826 0.066 157.052185 0.051 160.07637 0.013 163.05423 0.032 165.069931 0.015 170.060013 0.085 171.068054 0.08 172.039322 0.015 172.075851 0.338 173.517441 0.027 173.521317 0.043 173.524506 0.042 173.527359 0.038 174.046295 0.015 174.055145 0.057 184.050751 0.061 184.075882 0.27 186.091782 0.117 187.054169 0.051 188.071396 0.04 189.070084 0.022 198.046417 0.024 198.055786 0.042 199.054291 0.033 200.06218 0.211 200.065857 0.023 200.070892 3.406 200.107285 0.013 201.070023 0.057 202.077881 0.156 209.038834 0.012 212.071259 0.524 214.087219 0.055 270.091797 0.034 271.099945 0.063 271.144592 0.055 297.116852 0.027 298.087769 0.028 299.095306 0.198 299.136078 0.028 299.139709 0.25 312.139862 0.059 328.134186 0.383 340.133728 0.247 427.065948 0.043 427.202515 5.895 END IONS BEGIN IONS TITLE=CCMSLIB00010130740 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130740 SCANS=1016 44.0495 0.063 47.465504 0.222 47.468254 0.145 56.049416 0.769 70.065002 1.276 72.080643 0.525 77.039169 0.044 95.048996 0.073 98.059982 0.105 98.096344 0.114 100.06015 0.064 100.068871 0.038 100.07563 16.136999 100.08271 0.319 100.087242 0.189 100.090813 0.146 100.095314 0.068 103.054161 0.58 115.054276 0.045 117.069847 0.685 126.047432 0.11 126.091362 0.745 127.054459 3.196 127.062737 0.061 129.069794 0.057 145.064835 21.028999 145.075577 0.265 145.085754 0.155 145.091629 0.14 145.099823 0.071 149.720337 0.043 153.070297 0.073 154.041702 0.073 155.002594 0.068 155.010757 0.219 155.019379 0.74 155.025558 0.535 155.049301 100.0 155.060883 0.135 155.06398 0.043 155.073135 0.344 155.07959 0.729 155.087128 0.323 155.096848 0.146 155.104355 0.069 156.053314 0.154 156.080872 0.095 172.075775 0.173 173.517441 0.044 173.521317 0.07 173.524811 0.069 173.52739 0.063 184.075882 0.443 186.091782 0.192 188.071396 0.066 198.055786 0.069 200.071106 1.58 212.071259 0.858 214.087219 0.091 270.091797 0.056 271.099945 0.103 271.144592 0.091 297.116852 0.045 298.087769 0.046 299.095306 0.325 299.136078 0.045 299.139709 0.411 312.139862 0.097 328.134186 0.627 340.133728 0.405 427.065948 0.071 427.202515 9.663 END IONS BEGIN IONS TITLE=CCMSLIB00010130741 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130741 SCANS=1017 100.075409 2.394 155.049088 100.0 155.06398 2.594 173.522003 4.194 427.203522 2.474 END IONS BEGIN IONS TITLE=CCMSLIB00010130742 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130742 SCANS=1018 44.0495 0.099 56.049381 1.211 70.064964 2.01 72.080605 0.827 77.039169 0.069 95.048996 0.115 98.059906 0.157 98.096344 0.18 100.075523 25.423 100.08271 0.503 100.087242 0.298 100.090706 0.229 100.095314 0.108 103.054131 0.914 115.054276 0.072 117.069771 1.08 126.047066 0.117 126.09127 1.174 127.054276 5.035 127.062737 0.096 129.069794 0.089 145.064804 33.131001 145.075577 0.418 145.085754 0.244 145.091629 0.221 145.099823 0.112 153.070297 0.115 154.041351 0.098 155.002441 0.095 155.010803 0.207 155.019379 0.654 155.049316 100.0 155.060883 0.213 155.080185 0.808 155.086884 0.509 155.097031 0.154 155.104904 0.109 156.054565 0.153 156.080872 0.15 172.075775 0.273 173.520538 0.096 173.524811 0.109 184.075974 0.698 186.091751 0.303 198.055786 0.109 200.071075 2.489 212.071243 1.293 270.091797 0.088 271.099945 0.163 297.116852 0.07 298.087769 0.072 299.095276 0.512 299.136078 0.071 312.140198 0.147 328.134827 0.166 340.134735 0.122 END IONS BEGIN IONS TITLE=CCMSLIB00010130743 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130743 SCANS=1019 47.465504 0.321 47.468254 0.21 100.068871 0.055 100.07576 0.703 126.047264 0.063 127.055313 0.395 145.064865 0.125 149.720337 0.062 154.042068 0.102 155.002731 0.099 155.010437 0.224 155.019409 0.809 155.025467 0.678 155.049255 100.0 155.072998 0.484 155.079041 0.642 155.087585 0.258 155.096786 0.152 155.103745 0.091 156.05246 0.141 173.52739 0.091 271.144592 0.131 299.139404 0.204 328.133911 0.104 340.131927 0.061 427.065948 0.102 427.202515 14.011 END IONS BEGIN IONS TITLE=CCMSLIB00010130744 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130744 SCANS=1020 56.049538 0.207 70.065147 0.369 72.080803 0.134 98.060059 0.105 100.06015 0.064 100.075775 11.179 100.090981 0.092 103.054283 0.137 117.070145 0.184 126.047752 0.11 126.091461 0.639 127.054787 1.058 145.065002 5.255 154.041641 0.073 155.010941 0.219 155.019348 0.74 155.025635 0.535 155.049332 100.0 155.073273 0.344 155.079514 0.729 155.087112 0.306 155.096786 0.146 156.053055 0.154 173.517441 0.044 184.075485 0.097 186.091812 0.18 188.071396 0.066 200.071167 0.884 212.071274 0.858 214.087219 0.091 299.095337 0.187 299.139801 0.411 312.139526 0.097 328.134094 0.627 340.133728 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010130745 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130745 SCANS=1021 44.0495 0.099 56.049381 1.211 70.064964 2.01 72.080605 0.827 77.039169 0.069 95.048996 0.115 98.059906 0.157 98.096344 0.18 100.075523 25.423 100.08271 0.503 100.087242 0.298 100.090706 0.229 100.095314 0.108 103.054131 0.914 115.054276 0.072 117.069771 1.08 126.047066 0.117 126.09127 1.174 127.054276 5.035 127.062737 0.096 129.069794 0.089 145.064804 33.131001 145.075577 0.418 145.085754 0.244 145.091629 0.221 145.099823 0.112 153.070297 0.115 154.041351 0.098 155.002441 0.095 155.010803 0.207 155.019379 0.654 155.049316 100.0 155.080185 0.808 155.086884 0.509 155.097031 0.154 155.104904 0.109 156.054565 0.153 156.080872 0.15 172.075775 0.273 173.524811 0.109 184.075974 0.698 186.091751 0.303 198.055786 0.109 200.071075 2.489 212.071243 1.293 270.091797 0.088 271.099945 0.163 297.116852 0.07 298.087769 0.072 299.095276 0.512 299.136078 0.071 312.140198 0.147 328.134827 0.166 340.134735 0.122 END IONS BEGIN IONS TITLE=CCMSLIB00010130746 PEPMASS=427.202 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=MCE-DRUG NAME=WIN 55212-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13 INCHI=InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 INCHIAUX=HQVHOQAKMCMIIM-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130746 SCANS=1022 47.465504 0.321 47.468254 0.21 100.068871 0.055 100.07576 0.703 126.047264 0.063 127.055313 0.395 145.064865 0.125 149.720337 0.062 154.042068 0.102 155.002731 0.099 155.010437 0.224 155.019409 0.809 155.025467 0.678 155.049255 100.0 155.072998 0.484 155.079041 0.642 155.087585 0.258 155.096786 0.152 155.103745 0.091 156.05246 0.141 173.52739 0.091 271.144592 0.131 299.139404 0.204 328.133911 0.104 340.131927 0.061 427.065948 0.102 427.202484 14.011 END IONS BEGIN IONS TITLE=CCMSLIB00010130747 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130747 SCANS=1023 40.77494 0.217 42.033924 0.139 43.802395 1.086 43.804874 1.625 45.033577 0.104 50.01516 0.819 51.022972 30.809 52.030819 0.258 53.03862 2.283 55.017941 0.102 55.029102 0.607 55.054298 7.621 56.049522 0.675 56.272278 0.103 57.044781 0.095 57.05735 1.298 63.022942 0.416 65.038589 1.367 67.029076 0.211 67.054329 0.116 72.044403 0.608 75.022957 0.119 77.038567 32.0 77.041138 0.308 78.033798 0.155 78.039589 0.099 78.046402 1.369 79.041618 0.093 79.054207 1.005 80.024384 0.11 80.049461 0.408 81.033081 0.202 82.039955 0.282 83.085541 2.109 84.055687 0.232 86.060028 0.5 89.038574 0.865 90.033829 0.461 90.046394 0.577 91.041672 0.169 91.054237 2.786 92.024292 0.848 92.049469 1.245 92.062096 0.244 93.057289 1.227 94.039948 0.19 94.065147 0.124 95.049141 36.006001 95.051903 0.483 96.04438 0.151 103.041626 0.256 103.054207 0.277 104.045326 0.331 104.049477 71.291 104.053116 0.723 104.05587 0.098 104.062141 0.141 105.044746 5.858 105.049622 0.101 105.053772 0.319 105.05732 100.0 105.060928 1.03 105.063896 0.216 105.069855 0.632 106.05249 0.258 106.06514 3.521 107.035225 0.202 107.060379 0.532 107.07296 0.179 108.04303 0.309 109.050919 7.224 110.05439 0.535 112.075836 0.207 115.054222 1.147 116.049484 0.232 117.044754 0.598 117.057335 5.034 117.069908 0.178 118.052528 2.919 118.065163 1.591 119.035225 0.193 119.055916 0.292 119.060364 0.82 119.073013 2.468 120.068245 5.227 120.080826 0.565 121.076096 0.158 126.077454 0.128 128.036926 0.119 129.044708 0.779 130.039993 0.132 130.052582 1.273 130.065201 0.504 131.06044 1.089 131.072983 0.243 132.055634 0.977 132.068405 0.372 132.080826 8.872 132.083008 0.132 133.039642 0.136 133.063477 0.932 133.076065 1.374 133.088684 3.277 134.046265 1.151 134.060135 0.31 134.071289 7.823 134.073685 0.107 134.083923 0.43 134.096497 2.294 135.055191 0.136 135.091736 0.435 136.061951 0.561 141.044724 0.149 142.052505 0.208 143.047791 0.375 143.060425 0.315 143.072968 0.106 144.055649 2.816 144.080826 1.179 145.059021 0.176 145.063538 3.072 145.076065 0.196 145.088745 0.927 146.066895 0.159 146.07132 0.405 147.055222 0.357 147.091537 0.4 148.07576 1.0 149.082291 0.102 149.704193 0.132 149.710938 0.228 149.715698 0.552 149.717987 0.507 149.728241 0.131 150.064957 0.446 151.072784 2.176 153.044662 0.188 154.039978 0.328 154.052689 0.095 155.047791 0.199 155.060226 0.254 156.055588 3.213 157.050858 0.116 157.063492 0.515 157.076233 0.143 158.058823 0.245 158.071442 0.773 159.055206 0.107 159.066574 2.828 159.079132 0.704 159.09201 0.389 160.070007 0.367 160.087112 0.515 161.107117 0.199 162.066238 1.17 162.078232 0.112 162.091507 22.113001 163.072891 0.694 163.086823 0.167 163.089111 0.276 163.091187 0.641 163.099289 91.137001 163.107346 0.525 163.109955 0.218 163.131042 0.37 165.044891 0.163 167.047897 0.144 168.055817 0.342 169.051132 0.226 169.076309 0.214 170.058929 0.135 170.071518 0.282 171.066681 3.02 172.050827 0.115 172.074722 0.116 172.087158 0.125 173.082611 0.097 173.517212 0.214 173.5215 0.309 173.523621 0.35 173.526199 0.3 175.073151 0.268 177.102478 9.161 178.110352 4.989 178.128387 0.171 179.047699 0.093 179.118134 1.959 180.055756 0.537 181.05098 0.832 182.058868 0.248 182.071487 0.094 183.066681 1.108 184.074493 1.394 185.082245 0.147 187.087219 0.238 188.09465 0.627 189.102539 0.489 195.066666 0.311 196.061859 0.246 197.069733 0.535 197.08223 0.26 198.07756 1.15 202.0979 0.433 203.10556 0.578 204.113342 2.355 205.051071 0.165 206.059189 0.107 207.066544 0.196 208.062057 1.118 208.074615 0.095 209.069839 0.424 210.077774 0.984 212.093628 0.121 215.104538 0.098 217.050766 0.11 220.06192 0.119 222.077759 0.245 223.073029 0.359 223.085495 0.165 224.074707 0.12 224.080841 3.648 224.093384 3.358 225.088608 45.054001 225.099045 0.235 225.101578 0.351 226.091553 0.104 226.096558 3.284 226.109055 0.54 227.104324 1.602 232.062302 0.114 233.069992 0.334 234.077759 1.11 235.072968 1.2 236.080902 0.266 237.088821 0.673 238.096024 0.253 239.104019 0.717 240.099701 3.104 240.112061 0.152 241.107529 1.268 248.080994 0.109 249.088654 4.612 250.096512 0.72 251.10437 3.434 252.099686 2.612 252.111603 0.104 253.107132 3.518 254.113907 3.826 255.122711 0.295 262.096954 0.171 264.099243 0.1 264.112091 0.104 265.108368 0.541 266.115326 4.814 267.123077 2.861 268.119324 0.105 268.130829 3.059 269.138702 0.36 270.135193 1.119 277.120178 0.861 279.121765 0.232 280.131012 0.368 281.13858 0.395 282.146027 0.231 283.118073 0.22 284.126129 0.24 285.146759 0.214 294.146729 0.669 295.130646 7.23 310.141632 0.403 311.149078 3.107 312.135498 0.215 312.157166 40.978001 312.242035 0.325 394.113831 0.418 394.141174 0.353 394.234985 76.736 394.35672 0.509 END IONS BEGIN IONS TITLE=CCMSLIB00010130748 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130748 SCANS=1024 43.802395 1.415 43.804874 2.117 55.054298 9.932 56.049515 0.88 57.057362 0.64 83.085541 2.748 84.055725 0.303 86.060043 0.652 91.054359 0.297 104.049728 0.517 105.057373 10.715 106.065231 0.567 109.050941 9.414 110.05439 0.697 112.075836 0.27 117.057381 6.56 118.065247 1.124 119.073074 3.217 120.068321 1.163 130.065445 0.416 131.060532 1.024 132.06868 0.432 132.080902 4.794 133.076065 1.671 133.08873 1.471 134.046249 1.5 134.083969 0.56 134.096558 1.433 135.091751 0.567 136.062012 0.732 144.080856 1.537 145.063553 0.532 145.088852 1.208 147.09137 0.334 148.075775 0.392 149.715668 0.385 150.064941 0.581 151.072845 2.836 158.071564 1.008 159.079071 0.463 159.092163 0.506 160.087173 0.671 161.107117 0.259 162.091553 9.126 163.099335 62.889999 163.131042 0.482 169.076416 0.279 173.517212 0.278 173.52153 0.403 173.52478 0.424 175.073212 0.349 177.102585 7.685 178.110397 6.502 178.128387 0.223 179.118149 2.553 187.087524 0.311 188.094696 0.818 189.102737 0.638 198.077515 0.26 202.098907 0.219 203.105515 0.58 204.113312 3.069 210.077881 1.049 224.09346 0.86 225.088821 11.278 226.096649 4.279 227.10437 2.087 234.077805 0.27 237.089371 0.507 238.096024 0.329 239.103867 0.934 240.099792 4.045 241.107559 1.652 249.088684 6.011 250.096573 0.939 251.104446 4.475 252.100357 1.388 253.106964 4.585 254.113602 4.987 255.122711 0.384 262.096954 0.222 265.108795 0.705 266.115356 6.274 267.123108 3.728 268.130737 3.986 269.138733 0.47 270.135132 1.458 277.120239 1.122 279.121765 0.303 280.131042 0.48 281.138306 0.514 282.146027 0.301 283.118256 0.286 284.126099 0.312 285.146545 0.279 294.147003 0.781 295.130676 9.422 310.141602 0.526 311.149078 4.049 312.157227 53.402 312.242035 0.423 394.113831 0.545 394.141174 0.46 394.234985 100.0 394.35672 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010130749 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130749 SCANS=1025 55.054298 15.793 56.049515 1.4 57.057362 1.017 83.085541 4.37 84.055725 0.481 86.060043 1.037 91.054359 0.472 104.049728 0.822 105.057373 17.038 106.065231 0.901 109.050941 14.969 110.05439 1.108 112.075836 0.429 117.057381 10.431 118.065247 1.787 119.073074 5.115 120.068321 1.849 130.065445 0.662 131.060532 1.628 132.06868 0.686 132.080902 7.623 133.076065 2.657 133.08873 2.338 134.046249 2.384 134.083969 0.891 134.096558 2.278 135.091751 0.902 136.062012 1.163 144.080856 2.444 145.063553 0.846 145.088852 1.92 147.09137 0.531 148.075775 0.623 150.064941 0.924 151.072845 4.509 158.071564 1.603 159.079071 0.736 159.092163 0.805 160.087173 1.067 161.107117 0.412 162.091553 14.511 163.099335 100.0 163.131042 0.767 169.076416 0.443 173.517212 0.443 173.524384 0.668 173.527161 0.603 175.073212 0.555 177.102585 12.219 178.110397 10.339 178.128387 0.355 179.118149 4.06 187.087524 0.494 188.094696 1.3 189.102737 1.014 198.077515 0.414 202.098907 0.349 203.105515 0.922 204.113312 4.879 210.077881 1.669 224.09346 1.367 225.088821 17.931999 226.096649 6.804 227.10437 3.319 234.077805 0.429 237.089371 0.806 238.096024 0.524 239.103867 1.486 240.099792 6.431 241.107559 2.628 249.088684 9.557 250.096573 1.492 251.104446 7.116 252.100357 2.207 253.106964 7.29 254.113602 7.929 255.122711 0.611 262.096954 0.354 265.108795 1.121 266.115356 9.976 267.123108 5.928 268.130737 6.338 269.138733 0.747 270.135132 2.318 277.120239 1.784 279.121765 0.481 280.131042 0.763 281.138306 0.817 282.146027 0.479 283.118256 0.455 284.126099 0.497 285.146545 0.443 294.147003 1.243 295.130676 14.982 310.141602 0.836 311.149078 6.437 312.157227 84.913002 312.242035 0.673 394.235321 7.958 END IONS BEGIN IONS TITLE=CCMSLIB00010130750 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130750 SCANS=1026 43.802395 1.415 43.804874 2.117 149.715668 0.385 173.52153 0.403 173.525177 0.424 312.156891 0.725 394.113831 0.545 394.141174 0.46 394.234955 100.0 394.35672 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010130751 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130751 SCANS=1027 55.054321 15.816 56.049522 1.436 57.057365 1.044 83.085564 4.038 84.055649 0.494 86.060097 1.064 91.054482 0.419 104.049774 0.808 105.057411 17.485001 106.065247 0.673 109.05098 15.361 110.054451 1.137 112.075958 0.44 117.057411 10.18 118.065376 1.628 119.073128 4.106 120.068413 1.897 130.065262 0.498 131.060532 1.541 132.068848 0.668 132.080963 7.785 133.076172 2.399 133.088821 2.4 134.046265 2.447 134.084091 0.915 134.096664 1.874 135.09169 0.926 136.062164 1.194 144.080902 2.508 145.06369 0.868 145.088913 1.971 148.075378 0.639 150.065063 0.949 151.072876 4.627 158.071686 1.563 159.079163 0.438 159.092575 0.721 160.087158 1.095 161.107117 0.423 162.091629 14.169 163.09938 100.0 163.131165 0.654 169.076691 0.455 173.527161 0.619 175.073349 0.569 177.102646 12.539 178.110474 10.61 179.118286 4.057 187.087677 0.507 188.094574 1.334 189.103012 0.893 203.105576 0.946 204.113327 4.663 210.07785 1.712 224.093262 1.113 225.088867 18.402 226.096725 6.982 227.104385 3.406 237.088898 0.827 238.096237 0.537 239.104095 1.525 240.099838 6.6 241.10762 2.696 249.08876 9.546 250.097015 1.531 251.104553 7.303 252.100449 2.264 253.106964 7.481 254.113617 8.137 255.122559 0.574 265.109375 1.15 266.115448 10.237 267.12326 6.083 268.130798 5.999 269.139008 0.765 270.135132 2.378 277.120239 1.831 279.121857 0.494 280.131226 0.783 281.138702 0.839 282.145752 0.455 283.118103 0.424 284.126099 0.51 285.146301 0.455 294.147339 1.275 295.130768 15.374 310.141754 0.858 311.149078 6.606 312.157288 87.137001 312.242096 0.69 394.235382 8.166 END IONS BEGIN IONS TITLE=CCMSLIB00010130752 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Reversine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2c([nH]1)c(NC1CCCCC1)nc(Nc1ccc(N3CCOCC3)cc1)n2 INCHI=InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) INCHIAUX=ZFLJHSQHILSNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130752 SCANS=1028 43.802395 1.415 43.804874 2.117 149.715668 0.385 173.525177 0.424 312.156891 0.725 394.113831 0.545 394.141174 0.46 394.234955 100.0 394.35672 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010130753 PEPMASS=487.076 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=MCE-DRUG NAME=362519-49-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130753 SCANS=1029 91.054176 49.209999 103.054237 15.077 118.065041 31.775999 120.080711 15.818 139.005676 12.886 149.70546 10.453 149.714218 26.318001 149.718887 14.678 149.727509 10.923 165.069977 8.778 173.518936 21.007 173.522385 24.101999 173.52652 22.916 192.08107 8.696 193.088837 71.725998 228.057602 41.060001 257.084412 100.0 487.079498 13.171 END IONS BEGIN IONS TITLE=CCMSLIB00010130754 PEPMASS=487.076 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=MCE-DRUG NAME=362519-49-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130754 SCANS=1030 91.054092 53.981998 118.06485 23.74 139.005676 23.32 173.518936 38.018002 173.521835 41.025002 173.526337 41.472 193.089005 53.599998 228.057175 32.820999 257.084595 100.0 487.079498 23.836 END IONS BEGIN IONS TITLE=CCMSLIB00010130755 PEPMASS=487.076 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=MCE-DRUG NAME=362519-49-1 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130755 SCANS=1031 91.054092 100.0 118.06485 43.977001 139.005676 43.199001 173.521835 75.997002 193.089005 99.291 END IONS BEGIN IONS TITLE=CCMSLIB00010130756 PEPMASS=487.076 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=MCE-DRUG NAME=362519-49-1 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130756 SCANS=1032 173.526337 41.472 228.057175 32.820999 257.084747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130757 PEPMASS=487.076 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=MCE-DRUG NAME=362519-49-1 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28) INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130757 SCANS=1033 173.518936 60.518002 257.084381 100.0 487.079498 37.942001 END IONS BEGIN IONS TITLE=CCMSLIB00010130761 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130761 SCANS=1037 59.049019 99.732002 59.052624 4.693 115.054253 2.62 123.060501 2.405 137.076111 3.049 139.055359 2.74 145.064789 3.287 149.705795 4.775 149.713745 8.379 149.715958 19.004 149.718475 3.334 149.72641 4.649 173.521027 7.682 173.523697 8.675 173.526443 5.249 173.52977 6.405 174.091309 4.598 176.106613 4.34 186.071335 7.577 186.091583 2.523 198.071701 5.526 199.079239 1.998 200.087173 2.198 214.06665 17.464001 224.107315 6.004 226.066269 4.041 235.087311 5.991 247.086746 2.902 249.102264 3.752 252.102325 1.912 255.093018 2.325 261.095062 2.066 261.102295 7.382 262.110321 9.982 263.118835 4.927 264.126251 7.462 275.118317 9.421 276.119904 18.002001 276.126526 2.766 278.105743 7.151 283.088287 4.231 286.10318 3.811 300.118622 3.199 301.126373 6.299 302.098145 2.877 308.117523 5.141 314.134491 2.082 316.150177 34.063999 317.109222 2.431 329.121643 2.358 332.144775 2.889 333.14035 8.235 342.128357 4.769 343.124603 2.618 344.144318 5.481 346.11084 2.0 357.140076 2.408 360.126892 2.514 360.134125 7.595 360.13913 2.512 361.135284 16.413 371.11908 2.218 373.172058 15.307 386.143036 9.015 401.166565 9.906 403.18158 8.39 429.161102 68.976997 447.1716 65.403 465.182281 17.514 474.218353 100.0 492.228851 54.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130762 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130762 SCANS=1038 59.048988 99.732002 59.052624 4.693 149.705795 4.775 149.72641 4.649 173.520599 7.682 173.524109 8.572 173.52977 6.405 174.091095 4.339 176.106613 4.34 186.07106 4.229 198.071899 5.526 214.066849 17.464001 226.066269 4.041 235.087952 5.991 261.101929 7.382 262.110474 9.982 263.118835 4.927 264.126251 7.462 275.118225 9.421 276.120117 18.002001 278.106049 7.151 283.088379 4.231 301.126495 6.299 308.117523 5.141 316.150757 34.063999 333.140594 8.235 342.128021 4.769 344.143951 5.481 360.134125 7.595 361.13559 16.413 373.172699 15.307 386.142914 9.015 401.167053 9.906 403.18158 8.39 429.161865 35.002998 447.1716 65.403 465.182404 15.536 474.218414 100.0 492.228851 54.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130763 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130763 SCANS=1039 59.048988 100.0 59.052624 4.706 173.520065 7.703 174.091095 4.351 176.106613 4.351 186.07106 4.24 198.071899 5.541 214.066849 17.511 226.066269 4.052 235.087952 6.007 261.101929 7.402 262.110474 10.009 263.118835 4.94 264.126251 7.482 275.118225 9.447 276.120117 18.049999 278.106049 7.17 283.088379 4.242 301.126495 6.316 308.117523 5.155 316.150757 34.154999 333.140594 8.257 342.128021 4.782 344.143951 5.495 360.134125 7.615 361.13559 16.457001 373.172699 15.348 386.142914 9.039 401.167053 9.933 447.171448 7.007 END IONS BEGIN IONS TITLE=CCMSLIB00010130764 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130764 SCANS=1040 173.52475 10.945 173.52977 8.179 403.18158 10.714 429.161865 44.696999 447.171722 83.515999 465.182404 19.837999 474.218781 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130765 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130765 SCANS=1041 149.705795 4.775 149.72641 4.649 173.521286 6.015 173.523422 7.977 447.170624 7.342 474.218109 100.0 492.228851 54.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130766 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130766 SCANS=1042 59.048988 100.0 59.052624 4.706 173.520065 7.703 174.091095 4.351 176.106613 4.351 186.07106 4.24 198.071899 5.541 214.066849 17.511 226.066269 4.052 235.087952 6.007 261.101929 7.402 262.110474 10.009 263.118835 4.94 264.126251 7.482 275.118225 9.447 276.120117 18.049999 278.106049 7.17 283.088379 4.242 301.126495 6.316 308.117523 5.155 316.150757 34.154999 333.140594 8.257 342.128021 4.782 344.143951 5.495 360.134125 7.615 361.13559 16.457001 373.172699 15.348 386.142914 9.039 401.167053 9.933 447.171448 7.007 END IONS BEGIN IONS TITLE=CCMSLIB00010130767 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130767 SCANS=1043 173.52977 8.179 403.18158 10.714 429.161865 44.696999 447.171722 83.515999 465.182404 19.837999 474.218781 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130768 PEPMASS=492.229 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=MCE-DRUG NAME=ABBV-744 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130768 SCANS=1044 173.521286 6.015 447.170624 7.342 474.218109 100.0 492.228851 54.333 END IONS BEGIN IONS TITLE=CCMSLIB00010130769 PEPMASS=544.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=929095-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 INCHIAUX=ZHJGWYRLJUCMRT-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130769 SCANS=1045 42.033897 1.092 44.049549 0.354 49.342999 1.906 49.345818 1.209 51.004135 0.149 51.022957 0.442 53.002254 0.499 56.049549 1.881 57.013512 0.334 57.987213 0.194 59.990273 0.194 60.464661 0.406 63.022896 0.265 63.753731 0.234 63.757366 0.262 67.758156 0.279 67.762291 0.245 68.979385 5.591 69.987175 0.62 70.065147 3.296 70.982414 1.123 71.073174 0.203 72.080849 1.209 75.004089 0.127 77.038528 0.356 78.046417 0.168 83.029114 1.291 83.060394 0.192 84.06826 0.473 84.998062 0.392 87.022842 0.144 90.046379 0.182 91.041672 0.218 95.049103 0.91 96.044334 0.141 96.974327 5.4 97.982132 0.358 98.083977 1.136 98.977341 0.369 99.091705 28.466999 99.097397 0.553 103.041641 0.613 103.054245 0.176 104.049469 0.708 105.044632 0.171 105.057297 0.133 107.029144 0.96 111.985222 0.2 112.993034 0.877 113.038551 0.192 113.977028 0.437 114.033836 0.159 115.041656 1.483 119.036613 0.37 124.969276 1.689 127.035408 0.206 127.041824 0.166 128.049469 0.315 129.044739 0.169 129.057312 0.392 131.037582 0.262 131.060486 36.495998 132.068283 1.443 133.044907 11.577 133.052261 0.626 140.049545 0.402 140.987991 1.824 141.044815 0.239 143.060532 1.266 144.068298 1.987 145.076065 0.162 146.005905 0.726 147.013794 0.311 149.702698 0.186 149.710831 0.271 149.71553 0.91 149.718246 0.62 149.721252 0.328 149.725739 0.235 153.051208 25.999001 154.052475 0.358 155.060486 12.54 156.068314 1.547 157.052307 0.166 157.076385 0.603 158.071564 0.344 159.079376 1.257 161.071808 0.293 163.032776 0.271 165.044861 0.169 167.060516 0.495 168.068497 1.919 171.055542 0.345 172.021835 4.339 173.029617 0.441 173.057571 15.677 173.521484 0.265 173.524551 0.66 173.526871 0.59 173.529724 0.467 174.024536 0.239 182.047623 0.292 182.071625 0.529 183.055618 3.962 184.063461 1.542 186.037689 0.18 186.064575 0.179 187.03273 0.992 188.040543 10.273 189.048203 0.763 193.063614 0.194 195.05542 0.409 197.017014 0.145 198.024887 1.981 198.06665 0.353 199.032745 8.391 199.074783 0.331 200.040573 2.579 201.048386 0.567 210.066849 0.308 211.032333 0.277 214.04361 0.21 215.027771 0.784 215.051666 5.031 215.075317 0.262 216.035751 5.706 226.019943 1.565 227.027817 1.515 228.011566 0.249 228.015198 0.47 228.035736 15.649 229.043579 44.331001 230.050812 0.527 242.038925 0.349 243.046646 23.570999 246.022202 0.275 254.010757 0.241 254.038681 3.056 254.960327 0.724 254.972321 0.486 254.991089 0.281 255.022659 95.192001 255.038193 0.174 255.053894 0.203 255.072952 0.527 255.085419 0.624 255.103928 0.244 256.06601 0.246 257.03894 0.507 258.046051 0.425 270.972809 0.705 270.986664 0.474 271.041595 92.654999 271.096863 0.54 271.110199 0.72 272.049377 15.775 272.963104 0.661 273.033478 100.0 274.040222 0.352 275.048187 0.627 283.042328 0.545 285.120453 0.283 296.050293 0.281 300.068115 1.905 301.052643 0.522 312.067017 0.392 313.076141 0.924 314.083099 0.294 318.062378 0.24 329.145508 0.205 353.106995 0.337 355.122711 2.772 366.064972 0.491 370.133514 0.408 371.141388 0.872 372.149628 3.208 373.133179 1.621 386.068695 0.457 401.093475 1.581 444.09906 79.619003 444.242493 0.642 445.100647 0.241 446.113892 0.421 544.10199 0.322 544.198975 15.194 END IONS BEGIN IONS TITLE=CCMSLIB00010130770 PEPMASS=544.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=929095-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 INCHIAUX=ZHJGWYRLJUCMRT-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130770 SCANS=1046 49.342911 1.906 49.345818 1.209 56.049591 1.565 60.464661 0.406 63.753731 0.234 63.757366 0.262 67.758156 0.279 67.762291 0.245 68.979492 1.292 70.065186 2.961 70.982567 0.315 71.073174 0.203 72.080849 1.209 84.068306 0.473 96.974373 1.923 98.083977 1.136 99.091705 28.466999 99.097397 0.553 112.993141 0.877 124.969353 0.893 131.037582 0.262 131.060562 36.495998 132.068329 1.443 133.045044 11.577 140.988037 1.824 143.060623 0.99 144.06839 1.234 149.721115 0.328 153.05127 25.999001 155.060654 7.824 156.06842 1.455 157.077103 0.349 158.071686 0.344 159.079453 1.257 161.071808 0.293 163.03302 0.271 168.068741 1.182 171.055786 0.253 172.022034 2.766 173.029785 0.393 173.057602 15.677 173.523819 0.66 173.526871 0.59 173.529724 0.467 174.024536 0.239 182.072083 0.297 183.055771 3.498 184.063614 1.542 186.064575 0.179 187.033096 0.707 188.040649 10.273 189.048203 0.763 195.055542 0.241 198.025024 1.222 198.066895 0.353 199.032883 8.391 199.074951 0.331 200.040726 2.579 201.048386 0.567 210.067169 0.308 211.031876 0.235 215.027817 0.784 215.051773 5.031 215.075317 0.262 216.035889 5.706 226.02002 1.565 227.027939 1.515 228.015198 0.47 228.035828 15.649 229.043655 44.331001 230.050812 0.527 242.038971 0.349 243.046738 23.570999 246.022049 0.275 254.010757 0.241 254.03891 3.056 254.960327 0.724 254.972321 0.486 254.991089 0.281 255.022766 95.192001 255.053894 0.203 255.072952 0.527 255.085419 0.624 255.103928 0.244 256.06601 0.246 257.03894 0.507 258.046051 0.425 270.972809 0.705 270.986664 0.474 271.041687 92.654999 271.096863 0.54 271.110199 0.72 272.049438 15.775 272.963104 0.661 273.033539 100.0 274.040222 0.352 275.048187 0.627 283.042328 0.545 285.120453 0.283 296.050293 0.281 300.068115 1.905 301.052643 0.522 312.067017 0.392 313.076141 0.924 314.083099 0.294 329.145508 0.205 353.106995 0.337 355.122711 2.772 366.064972 0.491 370.133514 0.408 371.141388 0.872 372.149628 3.208 373.133179 1.621 386.068695 0.457 401.093414 1.581 444.099152 79.619003 444.242493 0.642 445.100647 0.241 446.113892 0.421 544.10199 0.322 544.198975 15.194 END IONS BEGIN IONS TITLE=CCMSLIB00010130771 PEPMASS=544.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=929095-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 INCHIAUX=ZHJGWYRLJUCMRT-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130771 SCANS=1047 56.049583 1.565 63.753731 0.234 63.757366 0.262 67.758156 0.279 67.762291 0.245 68.979492 1.292 70.065193 2.961 70.982567 0.315 84.068321 0.473 96.974373 1.923 98.083969 1.136 99.091766 6.27 112.993141 0.877 124.969353 0.893 131.037582 0.262 131.060562 36.495998 132.068329 1.443 133.045044 11.577 140.988037 1.824 143.060623 0.99 144.06839 1.234 153.051285 25.999001 155.060654 7.824 156.06842 1.455 157.077103 0.349 158.071686 0.344 159.079453 1.257 161.071808 0.293 163.03302 0.271 168.068741 1.182 171.055786 0.253 172.022034 2.766 173.029785 0.393 173.057663 8.698 173.526871 0.59 174.024536 0.239 182.072083 0.297 183.055771 3.498 184.063614 1.542 187.033096 0.707 188.040649 10.273 189.048203 0.763 195.055542 0.241 198.025024 1.222 198.066895 0.353 199.032883 8.391 199.074951 0.331 200.040726 2.579 201.048386 0.567 210.067169 0.308 211.031876 0.235 215.027817 0.784 215.051773 5.031 215.075317 0.262 216.035889 5.706 226.02002 1.565 227.027939 1.515 228.015198 0.47 228.035828 15.649 229.043655 44.331001 230.050812 0.527 242.038971 0.349 243.046738 23.570999 246.022049 0.275 254.010757 0.241 254.03891 3.056 254.960327 0.724 254.972321 0.486 255.022751 95.192001 255.072952 0.527 255.085419 0.624 255.103928 0.244 256.06601 0.246 257.03894 0.507 258.046051 0.425 270.972809 0.705 270.986664 0.474 271.041687 92.654999 271.096863 0.54 271.110199 0.72 272.048889 1.244 272.963104 0.661 273.033539 100.0 274.040222 0.352 275.048187 0.627 283.042328 0.545 285.120453 0.283 296.050293 0.281 301.052643 0.522 366.064972 0.491 386.068695 0.457 401.093414 1.581 444.098724 0.369 END IONS BEGIN IONS TITLE=CCMSLIB00010130772 PEPMASS=544.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=929095-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 INCHIAUX=ZHJGWYRLJUCMRT-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130772 SCANS=1048 49.342937 2.394 49.345837 1.518 56.049606 0.852 70.065178 1.763 71.073174 0.255 72.080887 1.519 84.068283 0.329 98.084 0.282 99.091751 35.754002 99.097397 0.694 133.045242 0.314 153.051208 5.464 173.057602 19.690001 173.529724 0.587 186.064575 0.225 229.043594 6.818 254.991089 0.353 255.022842 13.139 255.053894 0.255 271.041779 20.743999 272.049438 19.813 273.0336 14.038 300.068115 2.393 312.067017 0.493 313.076141 1.16 314.083099 0.369 329.145508 0.257 353.106995 0.423 355.122528 3.482 371.140045 1.095 372.149689 1.644 373.132904 2.035 401.093445 1.625 444.09903 100.0 444.242188 0.807 445.100647 0.302 446.11499 0.528 544.199768 1.443 END IONS BEGIN IONS TITLE=CCMSLIB00010130773 PEPMASS=544.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=929095-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 INCHIAUX=ZHJGWYRLJUCMRT-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130773 SCANS=1049 49.342854 2.139 49.345783 1.617 60.464661 0.956 70.065163 0.657 72.080711 0.775 99.091637 50.073002 149.721115 0.772 153.051331 1.272 173.057495 15.723 173.523819 1.555 271.041687 1.315 272.049561 8.168 273.033417 1.049 355.12323 2.48 370.133514 0.962 371.142883 1.87 372.149597 7.56 373.133667 2.203 444.099396 100.0 444.243134 0.686 446.112701 0.922 544.10199 0.759 544.198914 35.804001 END IONS BEGIN IONS TITLE=CCMSLIB00010130774 PEPMASS=875.279 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=MCE-DRUG NAME=MIK665 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 INCHIAUX=PKYIMGFMRFVOMB-LDLOPFEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130774 SCANS=1050 56.049351 8.82 58.064968 57.431999 67.041611 4.823 70.064911 76.301003 80.049118 4.707 84.080589 63.094002 98.083626 23.271999 100.099335 13.306 101.107193 6.665 112.099335 5.564 113.107315 5.929 127.12278 47.688 149.70549 2.171 149.710464 4.51 149.712173 6.078 149.71553 20.238001 149.721649 3.986 149.72641 2.713 154.065216 2.872 172.076004 10.351 173.514389 8.674 173.517822 10.997 173.521622 10.41 173.523834 15.656 173.526611 6.654 173.53302 8.724 173.536072 4.674 181.076126 7.431 182.083969 18.899 185.070511 4.769 199.087097 7.326 200.094559 58.016998 335.138672 55.105999 363.133453 10.677 513.151672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130775 PEPMASS=875.279 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=MCE-DRUG NAME=MIK665 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 INCHIAUX=PKYIMGFMRFVOMB-LDLOPFEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130775 SCANS=1051 56.049351 8.82 58.064968 57.431999 70.064903 76.301003 80.049118 4.707 84.080582 63.094002 98.083626 23.271999 100.099335 13.306 101.107193 6.665 112.099335 5.564 113.107315 5.929 127.122711 47.688 172.076065 10.351 173.514389 8.674 173.517822 10.997 173.53302 8.724 173.536072 4.674 181.076157 7.431 182.083969 18.899 185.070511 4.769 199.087204 7.326 200.094559 58.016998 335.138672 55.105999 363.133453 10.677 513.151672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130776 PEPMASS=875.279 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=MCE-DRUG NAME=MIK665 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 INCHIAUX=PKYIMGFMRFVOMB-LDLOPFEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130776 SCANS=1052 56.049351 11.56 58.064968 75.269997 70.064903 100.0 80.049118 6.169 84.080582 82.691002 98.083626 30.5 100.099335 17.438999 101.107193 8.735 112.099335 7.292 113.107315 7.77 127.122833 62.5 172.076065 13.565 173.515152 11.368 173.533859 7.757 181.076157 9.739 182.083969 24.768999 185.070511 6.251 199.087204 9.601 200.094696 76.037003 END IONS BEGIN IONS TITLE=CCMSLIB00010130777 PEPMASS=875.279 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=MCE-DRUG NAME=MIK665 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 INCHIAUX=PKYIMGFMRFVOMB-LDLOPFEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130777 SCANS=1053 127.122421 21.139 173.517822 11.322 173.536072 4.812 200.094147 19.237 335.138641 56.730999 363.131897 5.306 513.151367 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130778 PEPMASS=875.279 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=MCE-DRUG NAME=MIK665 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1 INCHIAUX=PKYIMGFMRFVOMB-LDLOPFEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130778 SCANS=1054 173.513184 5.552 173.53244 8.724 335.138702 25.552999 363.134186 10.677 513.151978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130779 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130779 SCANS=1055 51.022919 0.278 53.038494 0.36 63.022659 0.25 65.038483 0.596 75.022827 0.394 77.038391 1.291 79.054108 0.585 89.038322 0.643 91.054054 1.934 95.049095 0.733 103.017578 0.276 103.054047 0.883 105.033279 2.429 105.069809 0.483 115.054031 3.048 119.049042 0.303 128.061905 0.546 129.069336 0.314 133.02829 1.569 133.064453 0.513 135.043869 0.369 139.054077 3.762 141.069763 2.513 142.077423 0.347 149.69902 0.253 149.71019 0.378 149.713028 0.534 149.716583 0.584 149.720978 0.411 149.723663 0.255 150.046432 0.621 151.038757 0.701 152.061905 2.968 153.069763 1.437 155.085526 0.359 161.038559 0.393 162.046387 0.562 163.054169 3.309 164.062103 6.372 165.069839 37.652 165.086456 0.247 166.077698 12.519 167.085526 1.002 168.057022 1.626 168.093445 0.98 169.06488 0.441 173.517761 0.229 173.521088 0.318 173.523193 0.219 173.526688 0.31 176.06221 1.863 177.070129 0.537 178.07785 2.223 179.085754 1.827 180.093491 0.453 181.064896 3.193 181.101242 1.656 182.072784 0.353 183.080536 0.439 183.116821 1.085 186.028702 0.3 188.061798 0.276 189.069809 1.332 190.07785 0.916 191.085724 0.699 193.064819 1.619 193.100952 0.566 194.052429 0.245 194.072617 14.213 195.080414 6.435 196.088135 3.371 205.064636 0.355 207.080582 1.982 208.08847 4.913 209.05954 0.684 209.096146 40.830002 209.119934 0.257 209.142944 0.326 210.102036 0.25 210.104294 0.547 211.075912 0.391 211.111786 2.618 219.080505 0.416 221.059586 0.497 222.06781 1.779 223.075684 5.018 225.091461 0.727 235.075684 0.628 236.08345 1.197 237.034088 0.618 237.091202 100.0 237.148193 0.642 238.098969 7.715 239.106766 0.433 267.108368 1.236 267.609314 0.28 283.023651 0.35 283.096649 53.208 283.170074 0.37 END IONS BEGIN IONS TITLE=CCMSLIB00010130780 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130780 SCANS=1056 91.054176 0.546 105.069855 0.668 152.062485 0.709 153.07019 0.935 155.085709 0.675 165.070114 3.499 166.077789 4.804 167.08577 1.883 168.093445 1.842 173.520462 0.599 178.07814 1.198 179.085938 0.944 181.065109 3.5 181.101501 1.166 183.11673 2.04 186.028702 0.563 190.077927 0.465 191.086151 0.518 193.100952 1.065 194.072754 5.018 195.080551 11.023 196.088242 3.324 208.088638 0.864 209.059769 0.499 209.096191 28.141001 209.119934 0.483 210.104324 1.028 211.111786 2.252 222.067581 1.211 223.075653 9.431 225.091461 1.366 236.083237 0.743 237.091171 84.225998 238.098923 8.679 239.10675 0.814 267.108368 2.323 267.609314 0.526 283.023651 0.659 283.096649 100.0 283.170074 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010130781 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130781 SCANS=1057 91.054176 1.036 105.069855 1.268 152.062485 1.345 153.07019 1.773 155.085709 1.281 165.070114 6.638 166.077789 9.112 167.08577 3.571 168.093445 3.494 173.520462 1.135 178.078125 2.272 179.085938 1.79 181.065094 6.638 181.101501 2.211 183.117294 1.106 190.077927 0.882 191.086151 0.983 193.100937 1.397 194.072784 9.518 195.080566 20.909 196.088272 4.105 208.088638 1.639 209.059769 0.947 209.096207 53.379002 209.119934 0.917 210.104187 1.951 211.111893 0.951 222.067581 2.298 223.075653 17.889 225.091522 2.558 236.083237 1.41 237.091171 100.0 238.098923 15.279 239.105896 1.113 283.096344 2.719 END IONS BEGIN IONS TITLE=CCMSLIB00010130782 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130782 SCANS=1058 237.090912 3.546 267.108368 2.323 267.609314 0.526 283.023651 0.659 283.096588 100.0 283.170074 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010130783 PEPMASS=283.096 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=MCE-DRUG NAME=Vadimezan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2 INCHI=InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=XGOYIMQSIKSOBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130783 SCANS=1059 168.093445 1.435 178.078171 0.662 181.06514 1.738 183.116577 2.422 186.028702 0.669 193.100952 1.264 194.072464 0.661 195.080475 2.385 196.088226 3.946 209.096161 9.494 210.104645 0.537 211.111771 2.674 223.075653 1.986 225.0914 1.622 237.091171 100.0 238.098923 10.305 239.107376 0.967 283.096985 28.461 END IONS BEGIN IONS TITLE=CCMSLIB00010130784 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130784 SCANS=1060 41.02599 0.182 41.456928 0.37 41.459175 0.246 42.033913 0.347 43.029148 0.911 44.979279 0.288 50.014973 0.387 51.02272 12.76 51.026833 0.288 52.018208 0.266 52.030533 0.854 53.038364 4.247 54.0336 0.617 67.029037 1.851 67.041336 1.988 69.04454 2.581 77.038216 12.924 77.043381 0.197 77.046204 0.244 78.033463 9.008 78.045837 0.274 79.041321 3.05 79.053856 6.364 80.049103 2.874 91.041344 0.409 93.056915 0.223 93.974144 0.185 94.039841 3.07 94.064713 0.35 95.048767 8.594 96.044037 11.33 104.049088 0.476 105.044373 1.666 105.057014 0.185 106.039955 0.3 106.047981 0.293 106.055466 0.38 106.064796 100.0 106.072701 2.101 106.077507 1.277 106.081329 0.912 106.086365 0.398 106.091293 0.237 109.010567 1.298 124.021202 0.205 128.049255 0.644 135.013885 0.313 136.021759 0.273 136.075638 0.436 138.011963 0.275 145.010452 1.261 146.005844 0.483 148.021545 4.787 149.708527 0.257 149.710663 0.384 149.712891 0.393 149.716202 0.524 149.718842 0.488 149.721054 0.289 149.722992 0.241 153.043991 0.187 154.065125 0.271 159.053787 0.453 170.005997 0.334 172.021652 4.166 173.016663 1.538 173.029526 1.902 173.517624 0.173 173.52034 0.263 173.523605 0.201 173.525864 0.264 173.528778 0.211 174.024796 0.857 175.032516 3.356 184.021515 0.409 187.032364 1.727 197.016861 1.669 198.024643 1.62 199.032471 4.722 200.027618 2.054 200.040039 0.27 214.043518 5.081 223.020157 0.733 224.027893 6.942 226.043518 3.917 241.054337 8.79 242.038971 0.209 251.038879 1.132 267.05481 0.188 268.065094 38.181 280.06543 0.328 373.122955 16.957001 373.177002 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010130785 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130785 SCANS=1061 41.456928 0.495 41.459175 0.329 69.04438 1.11 77.0383 0.323 78.033447 0.908 79.053848 1.726 80.049042 0.335 93.056915 0.298 94.039627 0.984 94.064713 0.468 95.048737 0.753 96.043999 2.714 106.047981 0.393 106.055466 0.508 106.064842 100.0 106.072807 1.81 106.077446 1.585 106.081337 0.998 106.086372 0.402 136.075684 0.397 148.021317 0.577 173.517624 0.231 173.521454 0.32 173.525482 0.287 175.032394 1.874 199.032196 1.423 200.027634 1.085 214.043457 2.404 224.027908 2.968 226.043594 2.43 241.054382 3.998 251.039139 0.741 268.065155 31.632 280.065552 0.439 373.122955 22.687 373.177002 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010130786 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130786 SCANS=1062 69.04438 1.11 77.0383 0.323 78.033447 0.908 79.053848 1.726 80.049042 0.335 93.056915 0.298 94.039627 0.984 94.064713 0.468 95.048737 0.753 96.043999 2.714 106.055466 0.508 106.064697 100.0 106.072807 1.81 106.077446 1.585 106.081253 0.998 106.086174 0.402 148.021317 0.577 175.032394 1.874 199.032196 1.423 200.027634 1.085 214.043457 2.404 224.027908 2.968 226.043625 2.43 241.054382 3.998 251.039139 0.741 268.065399 5.856 280.065552 0.439 END IONS BEGIN IONS TITLE=CCMSLIB00010130787 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130787 SCANS=1063 106.047981 0.541 106.064941 100.0 106.081497 0.724 106.086685 0.342 173.517624 0.319 226.043335 0.5 268.065063 43.612999 373.122742 7.07 373.177002 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010130788 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130788 SCANS=1064 41.456928 1.854 41.459175 1.234 106.065094 100.0 136.075684 1.487 173.521454 1.198 173.525482 1.076 268.065247 67.403 373.123016 84.984001 END IONS BEGIN IONS TITLE=CCMSLIB00010130789 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130789 SCANS=1065 69.04438 1.11 77.0383 0.323 78.033447 0.908 79.053818 1.726 80.049042 0.335 93.056915 0.298 94.039627 0.984 94.064713 0.468 95.048737 0.753 96.044006 2.714 106.055466 0.508 106.06469 100.0 106.072807 1.81 106.077446 1.585 106.081253 0.998 106.086174 0.402 148.021317 0.577 175.032364 1.874 199.032196 1.423 200.027634 1.085 214.043564 2.404 224.027985 2.968 226.043549 2.43 241.054413 3.998 251.039139 0.741 268.065399 5.856 280.065552 0.439 END IONS BEGIN IONS TITLE=CCMSLIB00010130790 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130790 SCANS=1066 106.047981 0.541 106.064987 100.0 106.081497 0.724 106.086685 0.342 226.043335 0.5 268.065033 43.612999 373.122681 7.07 373.177002 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010130791 PEPMASS=373.123 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=MCE-DRUG NAME=345987-15-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26) INCHIAUX=RCYPVQCPYKNSTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130791 SCANS=1067 41.456928 1.854 41.459175 1.234 106.06514 100.0 136.075684 1.487 173.525482 1.076 268.065277 67.403 373.122986 84.984001 END IONS BEGIN IONS TITLE=CCMSLIB00010130792 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130792 SCANS=1068 44.049358 1.891 56.049198 1.719 57.057098 3.311 58.064884 12.238 68.049179 5.601 69.057014 4.447 70.064819 8.633 71.060081 8.925 72.080444 9.91 75.022575 2.671 85.075676 1.812 86.083504 100.0 86.096031 10.277 89.038376 1.286 98.096046 3.858 99.023056 1.214 107.028976 2.361 108.036621 1.26 109.044525 3.876 112.099304 3.676 126.033707 1.548 132.055359 2.182 138.027328 6.946 145.025742 18.778999 146.039795 3.386 149.706467 1.853 149.708969 3.661 149.713516 5.924 149.716614 6.285 149.719803 5.237 149.722946 3.9 154.039551 1.925 158.033417 13.107 159.041306 17.783001 164.050003 4.009 167.054321 1.466 173.020599 19.295 173.516083 1.958 173.519943 2.459 173.522354 2.843 173.525604 2.944 173.53009 2.212 173.533035 1.538 174.034851 9.487 174.046219 2.583 186.028564 8.584 187.036438 7.082 214.047363 18.521 214.066299 1.7 226.047745 2.109 247.08696 1.786 250.066071 1.857 254.07933 2.454 270.073029 2.272 277.120148 1.965 290.079346 2.71 291.091797 2.028 298.097992 1.364 318.104767 1.8 338.109863 1.519 396.126831 1.818 403.131042 4.222 423.137177 15.984 443.14328 7.476 463.149567 7.705 532.202942 1.515 577.266113 8.695 END IONS BEGIN IONS TITLE=CCMSLIB00010130793 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130793 SCANS=1069 44.049358 1.891 56.049198 1.719 57.057098 3.311 58.064884 12.238 68.049179 5.601 69.057014 4.447 70.064819 8.633 71.060081 8.925 72.080444 9.91 85.075676 1.812 86.083504 100.0 86.096031 10.277 98.096046 3.858 112.099304 3.676 132.055359 2.182 149.719666 1.3 159.041306 4.5 167.054321 1.466 173.020782 3.081 173.51619 1.958 173.519135 2.245 173.5242 2.639 173.526306 2.245 174.034973 4.527 186.028702 3.32 187.036438 7.082 214.047409 16.476999 226.047745 2.109 247.08696 1.786 250.066071 1.857 254.07933 2.454 270.073029 2.272 277.120148 1.965 290.079346 2.71 291.091797 2.028 298.097992 1.364 318.104767 1.8 338.109863 1.519 396.126831 1.818 403.131042 4.222 423.137024 15.984 443.143097 7.476 463.149567 7.705 532.202942 1.515 577.266113 8.695 END IONS BEGIN IONS TITLE=CCMSLIB00010130794 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130794 SCANS=1070 44.049351 3.695 56.049225 3.132 57.057064 6.414 58.064888 23.92 68.049164 10.947 69.057022 8.692 70.064789 15.846 71.060074 17.444 72.080429 19.368999 86.083488 100.0 86.095963 7.073 98.096077 7.143 112.099648 2.795 132.055359 4.264 149.719666 2.541 159.041428 8.795 167.054321 2.865 173.020782 6.022 173.524033 5.157 174.034714 7.653 186.028702 6.488 187.036469 13.843 214.047165 8.621 226.048294 4.121 247.08696 3.492 250.066071 3.63 270.07309 4.44 277.120148 3.84 290.079346 5.296 291.091797 3.964 298.097992 2.665 318.104767 3.519 396.126831 3.554 403.131104 8.252 423.136688 13.801 443.143402 2.672 END IONS BEGIN IONS TITLE=CCMSLIB00010130795 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130795 SCANS=1071 86.083458 85.175003 173.51619 22.518999 173.524429 23.610001 577.266113 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130796 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130796 SCANS=1072 44.04937 1.385 56.049175 1.719 57.057129 3.311 58.064877 8.31 68.049194 4.588 69.057014 4.415 70.064842 8.633 71.060097 6.589 72.080467 9.443 85.075676 1.812 86.083511 100.0 86.096054 10.277 98.096024 3.858 112.099167 3.676 159.040985 1.626 173.519135 2.245 173.526306 2.245 174.035202 4.527 187.036362 2.392 214.04747 16.476999 226.047012 1.556 254.07933 2.454 270.072906 1.382 290.079315 1.377 338.109863 1.519 403.130981 3.412 423.137177 15.984 443.143036 7.476 463.149567 7.705 532.202942 1.515 END IONS BEGIN IONS TITLE=CCMSLIB00010130797 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130797 SCANS=1073 44.049351 3.695 56.049225 3.132 57.057064 6.414 58.064888 23.92 68.049164 10.947 69.057022 8.692 70.064789 15.846 71.060051 17.444 72.080421 19.368999 86.083488 100.0 86.095963 7.073 98.096077 7.143 112.099648 2.795 132.055359 4.264 159.041428 8.795 167.054321 2.865 173.020782 6.022 173.524033 5.157 174.034714 7.653 186.028702 6.488 187.036469 13.843 214.047165 8.621 226.048294 4.121 247.08696 3.492 250.066071 3.63 270.07309 4.44 277.120148 3.84 290.079346 5.296 291.091797 3.964 298.097992 2.665 318.104767 3.519 396.126831 3.554 403.131104 8.252 423.136688 13.801 443.143402 2.672 END IONS BEGIN IONS TITLE=CCMSLIB00010130798 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130798 SCANS=1074 86.083458 85.175003 173.524429 23.610001 577.266113 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130799 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bafetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 INCHIAUX=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130799 SCANS=1075 44.04937 1.385 56.049175 1.719 57.057129 3.311 58.064877 8.31 68.049194 4.588 69.057014 4.415 70.064842 8.633 71.060097 6.589 72.080467 9.443 85.075676 1.812 86.083511 100.0 86.096046 10.277 98.096024 3.858 112.099167 3.676 159.040985 1.626 173.519135 2.245 174.035202 4.527 187.036362 2.392 214.047455 16.476999 226.047012 1.556 254.07933 2.454 270.072906 1.382 290.079315 1.377 338.109863 1.519 403.130981 3.412 423.137177 15.984 443.143036 7.476 463.149567 7.705 532.202942 1.515 END IONS BEGIN IONS TITLE=CCMSLIB00010130800 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130800 SCANS=1076 41.038609 2.768 43.05426 2.446 44.049522 0.994 51.022961 0.748 53.03862 0.241 55.017864 0.445 56.049454 33.403999 56.052475 0.536 57.934822 0.199 58.065056 7.832 60.08083 0.536 62.015106 0.348 63.022915 2.217 64.030746 0.21 65.038551 3.605 72.076149 0.394 72.080666 15.478 74.059952 20.535 75.022888 0.349 76.030678 0.186 77.038559 0.416 79.054184 1.73 80.049454 0.438 84.080925 0.362 86.096329 2.046 87.022942 0.219 89.038528 4.824 90.046379 1.887 91.054184 13.017 92.049423 0.554 92.903694 0.215 95.049118 3.243 96.044373 0.415 98.096367 10.42 100.11187 1.525 102.046432 0.214 103.041672 0.405 103.054169 0.726 104.049454 1.005 105.044716 0.587 105.057205 0.225 106.065025 3.175 107.049095 3.624 115.054207 8.499 116.049438 0.884 116.062027 0.76 116.087585 0.481 116.106926 100.0 116.110443 0.874 116.113899 1.303 116.126175 0.61 117.054932 0.173 117.057274 6.961 117.069824 8.43 118.065079 13.576 126.046349 1.06 127.05426 0.704 128.049423 0.35 128.061966 0.305 129.057251 0.83 129.069748 0.391 130.065109 1.761 132.044403 0.878 132.080551 0.575 133.052139 0.579 134.059998 15.064 134.062439 0.176 137.928024 0.313 141.057251 0.497 142.065155 0.991 143.072952 6.156 144.055603 0.855 144.08078 26.693001 144.083817 0.262 145.064789 2.1 146.060043 28.368 149.705078 0.315 149.708145 0.463 149.711533 0.579 149.715363 0.631 149.717621 0.627 149.720825 0.503 149.725113 0.484 149.731155 0.267 149.733627 0.221 154.06517 1.099 155.060349 1.262 155.072968 0.193 157.052231 0.649 160.075409 0.596 170.060211 0.424 170.917313 0.851 171.067795 0.291 172.067062 0.313 172.075745 53.827999 172.084549 0.382 173.523544 0.395 173.527649 0.572 188.927109 0.566 194.560196 1.391 207.112961 1.204 249.159912 93.862999 249.21962 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010130801 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130801 SCANS=1077 41.038528 1.709 43.054195 1.603 44.049511 0.942 56.049381 27.136999 56.052475 0.571 58.065056 8.344 60.08083 0.571 72.076149 0.42 72.08065 16.489 74.059898 17.712 84.080925 0.385 86.096329 2.18 91.054031 1.519 98.096344 11.101 100.11187 1.625 103.054138 0.373 104.049438 1.071 106.064911 2.105 107.049042 0.525 115.05407 0.862 116.049385 0.579 116.087585 0.512 116.106911 77.434998 116.113899 1.388 116.126175 0.649 117.057396 1.18 117.069733 3.275 118.064972 5.945 130.06514 1.104 132.044403 0.936 132.080551 0.613 133.052078 0.617 134.060028 10.282 143.072922 1.446 144.055557 0.91 144.08078 10.404 145.06485 1.105 146.059998 11.997 155.060272 0.555 160.075409 0.635 170.917313 0.907 172.075745 23.183001 173.523239 0.421 173.527649 0.609 188.927109 0.603 194.560196 1.482 207.112961 1.283 249.159912 100.0 249.21962 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010130802 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130802 SCANS=1078 41.038528 6.299 43.054195 5.909 44.04945 3.473 56.049351 100.0 56.052475 2.103 58.06498 30.747 72.080574 34.327999 74.05983 65.269997 84.080925 1.419 91.054031 5.596 98.09623 7.025 100.111847 5.987 103.054138 1.375 104.049438 3.946 106.064911 7.756 107.049042 1.936 115.05407 3.176 116.049385 2.132 116.106827 34.484001 117.057396 4.349 117.069733 12.069 118.064949 21.909 130.065079 4.07 132.044373 3.448 132.080551 2.259 133.052078 2.272 134.059998 37.889999 143.072922 5.327 144.055557 3.355 144.080811 38.338001 145.06485 4.071 146.060028 15.05 155.060272 2.045 172.075882 6.57 173.527649 2.246 END IONS BEGIN IONS TITLE=CCMSLIB00010130803 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130803 SCANS=1079 44.049637 0.57 56.049473 9.686 58.065121 7.707 60.08083 0.738 72.076149 0.542 72.080681 21.295 74.059959 20.658001 86.096298 2.816 98.096352 14.336 100.111938 0.666 116.087585 0.661 116.106895 100.0 116.113899 1.793 116.126137 0.839 118.064995 1.869 130.065201 1.265 132.044495 0.504 134.060013 8.014 144.080704 6.283 146.059982 15.494 160.075409 0.819 170.917511 1.145 172.075714 29.938999 188.926529 0.491 207.113007 1.652 249.159836 28.466999 END IONS BEGIN IONS TITLE=CCMSLIB00010130804 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130804 SCANS=1080 56.049515 1.664 58.06517 1.969 72.080688 6.498 74.059959 4.36 86.096375 1.665 98.096367 6.071 116.106934 53.264 116.126228 0.491 118.065132 0.856 134.060196 2.079 144.080826 0.93 146.060028 7.343 170.917099 0.907 172.07576 17.054001 173.523239 0.421 188.927475 0.603 194.560196 1.482 207.112915 1.283 249.159927 100.0 249.21962 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010130805 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130805 SCANS=1081 41.038528 6.299 43.054195 5.909 44.04945 3.473 56.049351 100.0 56.052475 2.103 58.064976 30.747 72.080574 34.327999 74.05983 65.269997 84.080925 1.419 91.054031 5.596 98.09623 7.025 100.111847 5.987 103.054138 1.375 104.049438 3.946 106.064911 7.756 107.049042 1.936 115.05407 3.176 116.049385 2.132 116.106842 34.484001 117.057396 4.349 117.069733 12.069 118.064957 21.909 130.065079 4.07 132.044373 3.448 132.080551 2.259 133.052078 2.272 134.059982 37.889999 143.072922 5.327 144.055557 3.355 144.080795 38.338001 145.06485 4.071 146.060028 15.05 155.060272 2.045 172.075882 6.57 173.527649 2.246 END IONS BEGIN IONS TITLE=CCMSLIB00010130806 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130806 SCANS=1082 44.049637 0.57 56.04948 9.686 58.06514 7.707 60.08083 0.738 72.076149 0.542 72.080688 21.295 74.059967 20.658001 86.096298 2.816 98.096359 14.336 100.111938 0.666 116.087585 0.661 116.106895 100.0 116.113899 1.793 116.126137 0.839 118.064995 1.869 130.065201 1.265 132.044495 0.504 134.060013 8.014 144.080734 6.283 146.059967 15.494 160.075409 0.819 170.917511 1.145 172.075699 29.938999 207.113007 1.652 249.159805 28.466999 END IONS BEGIN IONS TITLE=CCMSLIB00010130807 PEPMASS=249.16 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=MCE-DRUG NAME=pindolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2c1cc[nH]2 INCHI=InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 INCHIAUX=JZQKKSLKJUAGIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130807 SCANS=1083 56.049515 1.664 58.06517 1.969 72.080727 6.498 74.060036 4.36 86.096375 1.665 98.096397 6.071 116.106979 53.264 116.126228 0.491 118.065132 0.856 134.060196 2.079 144.080826 0.93 146.060059 7.343 170.917725 0.585 172.075775 17.054001 173.523239 0.421 188.927475 0.603 194.560196 1.482 207.112915 1.283 249.159912 100.0 249.21962 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010130808 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130808 SCANS=1084 41.038567 0.222 42.033817 1.42 43.054241 0.284 44.049438 81.170998 44.051716 2.593 44.053932 0.714 44.056511 0.214 44.979401 0.313 53.038616 0.2 70.065025 0.24 70.538467 0.232 70.543243 0.198 80.049469 0.433 81.044701 0.121 81.05722 1.057 82.065086 0.233 84.959435 0.288 85.010567 0.211 94.065247 0.206 95.060379 0.119 96.068153 0.202 96.080788 0.256 97.088684 0.081 108.04438 0.822 109.075966 0.72 112.021477 1.838 121.076057 0.332 123.091614 0.507 126.996025 0.141 127.032585 0.199 128.052933 0.254 129.011795 0.263 134.096359 0.443 149.699905 0.088 149.702042 0.11 149.706802 0.166 149.709106 0.175 149.712692 0.222 149.715836 0.329 149.718796 0.214 149.724533 0.174 149.728348 0.109 149.732254 0.115 153.048233 0.298 155.027344 1.661 157.04303 0.179 165.089737 0.13 169.043228 0.286 170.038452 1.86 173.522385 0.276 173.524765 0.287 197.062363 0.24 198.069687 7.694 199.054092 0.189 239.121796 2.517 254.132507 0.18 282.090729 0.733 282.105316 0.545 282.16391 100.0 282.221985 0.467 282.23703 0.711 282.25824 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010130809 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130809 SCANS=1085 41.038567 0.222 42.033806 1.42 43.054241 0.284 44.049438 81.170998 44.051716 2.593 44.053932 0.714 44.056511 0.214 70.06498 0.24 70.538467 0.232 70.543243 0.198 80.049553 0.279 81.057175 1.057 82.065056 0.233 84.959435 0.288 85.010475 0.211 94.065254 0.206 96.080811 0.256 108.044426 0.822 109.075958 0.72 112.021454 1.838 121.076103 0.332 123.091576 0.507 127.032692 0.199 128.052963 0.254 129.011871 0.263 134.096359 0.443 153.04834 0.298 155.027374 1.661 157.04303 0.179 169.043213 0.286 170.038544 1.86 173.52243 0.276 197.062363 0.24 198.069733 7.694 199.054214 0.189 239.121841 2.517 254.132507 0.18 282.090729 0.733 282.105316 0.545 282.16391 100.0 282.221985 0.467 282.23703 0.711 282.25824 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010130810 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130810 SCANS=1086 41.038567 0.273 42.033794 1.749 43.054241 0.35 44.049431 100.0 44.051636 2.564 44.053944 0.88 70.06498 0.295 80.049553 0.344 81.057175 1.302 82.065056 0.288 84.959435 0.355 85.010475 0.26 94.065254 0.253 96.080811 0.315 108.044426 1.013 109.075958 0.887 112.0215 2.265 121.076103 0.409 123.091576 0.624 127.032692 0.246 128.052963 0.313 129.011871 0.324 134.096359 0.546 153.04834 0.368 155.027435 1.375 169.04335 0.25 170.038544 2.291 173.522064 0.34 198.069962 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010130811 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130811 SCANS=1087 42.033775 0.863 44.049389 100.0 44.051636 3.484 44.053925 0.957 44.056511 0.288 112.021355 1.643 155.027313 2.232 157.04303 0.241 169.043121 0.384 170.038544 0.553 173.522934 0.278 197.062363 0.323 198.069687 10.338 199.054214 0.254 239.121918 3.382 254.132507 0.242 282.091614 0.327 282.164276 40.455002 282.22226 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00010130812 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130812 SCANS=1088 42.033916 0.317 44.049564 33.425999 44.053047 0.278 70.538467 0.232 70.543243 0.198 112.021584 0.219 155.027466 0.353 198.069794 2.827 239.121735 1.969 282.090454 0.733 282.105316 0.545 282.163788 100.0 282.221832 0.467 282.23703 0.711 282.25824 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010130813 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130813 SCANS=1089 41.038567 0.273 42.033794 1.749 43.054241 0.35 44.049435 100.0 44.051636 2.564 44.052853 2.177 44.053944 0.88 44.055222 0.485 70.06498 0.295 80.049553 0.344 81.057175 1.302 82.065056 0.288 85.010475 0.26 94.065254 0.253 96.080811 0.315 108.044426 1.013 109.075958 0.887 112.0215 2.265 121.076103 0.409 123.091576 0.624 127.032692 0.246 128.052963 0.313 129.011871 0.324 153.04834 0.368 155.027435 1.375 169.04335 0.25 170.038544 2.291 173.522064 0.34 198.069962 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010130814 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130814 SCANS=1090 42.033775 0.863 44.049389 100.0 44.051636 3.484 44.052727 2.709 44.053925 0.957 44.055134 0.421 44.056511 0.288 112.021355 1.643 155.027313 2.232 157.04303 0.241 169.043121 0.384 170.038544 0.553 173.522934 0.278 197.062363 0.323 198.069702 10.338 199.054214 0.254 239.121918 3.382 254.132507 0.242 282.091614 0.327 282.164276 40.455002 END IONS BEGIN IONS TITLE=CCMSLIB00010130815 PEPMASS=282.163 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=MCE-DRUG NAME=XANOMELINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=JOLJIIDDOBNFHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130815 SCANS=1091 42.033916 0.317 44.049587 33.425999 44.05143 0.435 44.053047 0.278 44.053928 0.224 70.538467 0.232 70.543243 0.198 112.021584 0.219 155.027466 0.353 198.069794 2.827 239.121735 1.969 282.090454 0.733 282.105316 0.545 282.163788 100.0 282.222107 0.467 282.23703 0.711 282.25824 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010130816 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130816 SCANS=1092 42.033756 2.53 43.041595 0.569 44.049465 0.282 56.049335 0.606 58.06118 0.668 58.064873 100.0 58.06842 3.277 58.071728 1.197 58.073845 0.368 114.995972 0.128 149.691132 0.137 149.694641 0.129 149.698486 0.134 149.702301 0.264 149.70639 0.358 149.710342 0.418 149.714737 0.721 149.718353 0.552 149.722824 0.484 149.726776 0.342 149.730789 0.261 149.734604 0.134 173.521164 0.325 173.522598 0.245 173.524643 0.284 173.526733 0.487 184.017563 0.642 211.086548 0.496 268.111786 0.368 296.13974 29.563999 296.169098 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010130817 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130817 SCANS=1093 42.033756 2.53 43.041595 0.569 44.049465 0.282 56.049335 0.606 58.06118 0.668 58.064873 100.0 58.06842 3.277 58.071728 1.197 58.073845 0.368 173.520538 0.325 173.527176 0.487 184.017395 0.306 211.086548 0.496 268.112091 0.368 296.13974 29.563999 296.169098 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010130818 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130818 SCANS=1094 42.033768 2.553 43.041595 0.574 44.049465 0.284 56.049335 0.612 58.061214 0.64 58.064949 100.0 58.068401 2.256 58.070099 2.241 58.071751 1.0 58.073807 0.272 173.520538 0.328 184.017395 0.309 211.086548 0.5 END IONS BEGIN IONS TITLE=CCMSLIB00010130819 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130819 SCANS=1095 42.033718 0.445 58.06115 0.892 58.064816 100.0 58.068417 3.061 58.070023 2.668 58.071709 0.999 58.073662 0.528 296.139679 39.492001 END IONS BEGIN IONS TITLE=CCMSLIB00010130820 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130820 SCANS=1096 42.03371 0.45 58.064835 100.0 58.068432 3.277 58.07003 2.519 58.071716 1.197 58.073872 0.368 173.527176 0.487 268.112091 0.368 296.139893 9.89 296.169098 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010130821 PEPMASS=310.044 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=MCE-DRUG NAME=Brofaromine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130821 SCANS=1097 41.038654 0.203 42.033955 6.033 44.049614 2.8 50.015163 0.341 51.02298 2.686 52.030785 0.507 53.002205 0.336 53.038631 1.112 53.74197 0.171 54.033875 0.139 54.046452 1.233 55.017868 0.21 55.054321 12.591 56.049572 20.261999 57.033581 0.136 57.070045 0.474 58.065151 0.274 63.022945 1.363 64.030769 1.653 65.038567 21.296 65.040596 0.267 66.046402 0.175 67.041687 1.651 67.054253 2.566 68.049469 2.236 69.057358 0.28 69.06987 0.381 74.930946 0.291 75.022926 0.755 76.030762 2.335 77.038597 2.493 78.033798 0.228 78.046394 15.728 78.049034 0.185 79.041611 1.043 79.05423 7.234 80.049484 3.583 80.062035 2.273 81.033493 0.178 81.057304 3.237 82.065201 41.655998 82.070824 0.269 82.076591 0.33 84.080849 24.566999 90.046417 0.111 91.054253 0.402 92.025673 3.5 92.049416 0.119 93.033501 11.868 93.057297 0.679 94.041336 1.517 94.065132 11.582 94.072205 0.192 95.049156 6.001 95.065895 0.258 95.072998 9.921 96.044342 0.687 96.080803 23.926001 96.084358 0.173 104.933411 0.111 105.033546 0.473 105.044716 0.925 106.041267 0.44 106.065399 0.243 106.912659 0.136 107.049171 1.407 108.052589 0.198 108.056984 39.236 108.060341 0.511 108.080841 1.658 111.044075 0.793 115.054199 0.444 116.062119 0.2 116.933449 0.276 118.949081 0.217 121.028458 1.279 131.085556 0.125 132.928497 0.109 135.044205 0.404 136.051987 1.882 142.949112 0.325 143.95697 0.542 144.057068 0.167 145.065384 0.25 146.944061 0.237 148.052078 0.987 149.712952 0.158 149.715836 0.451 149.71875 0.171 150.068207 0.224 154.949112 0.648 156.964859 1.104 158.073059 0.246 159.044174 0.214 159.08075 0.477 161.060013 0.719 162.067627 0.228 171.081268 0.394 171.952057 1.486 172.9599 1.237 173.059937 0.596 173.523041 0.316 173.526825 0.228 174.06813 0.666 175.075729 0.231 176.083755 0.466 182.944153 1.362 182.955429 1.779 182.957596 0.485 184.959885 0.904 186.975525 19.693001 187.075516 1.61 188.083603 1.012 199.075577 0.723 199.946991 0.146 202.099121 1.375 213.962479 0.127 214.09906 0.868 214.921951 0.604 214.933228 0.646 214.952408 1.478 214.958221 0.593 214.970566 99.143997 214.982697 0.517 214.986191 0.252 215.019379 0.606 216.10199 0.283 238.970947 0.518 252.986252 0.29 264.985809 0.286 267.00235 0.547 282.013275 0.488 295.020477 0.265 309.959076 0.671 309.978058 0.503 310.043854 100.0 310.127899 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010130822 PEPMASS=310.044 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=MCE-DRUG NAME=Brofaromine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130822 SCANS=1098 42.033958 6.033 44.049614 2.8 53.038761 0.476 55.054321 12.591 56.049576 20.261999 57.070045 0.474 58.065151 0.274 65.038666 1.284 67.04171 1.651 67.054291 2.566 68.0495 1.135 69.057358 0.28 74.930946 0.291 77.038689 0.509 78.046455 1.907 79.054314 2.668 80.049538 3.583 80.062035 0.841 81.057381 1.055 82.065201 41.655998 82.070824 0.269 82.076591 0.33 84.080849 24.566999 91.054276 0.402 93.033653 0.996 93.057343 0.306 94.041328 0.606 94.065224 4.61 94.072205 0.192 95.049347 0.835 95.065895 0.258 95.073051 9.921 96.080833 23.926001 105.033615 0.213 106.041153 0.219 106.065399 0.243 107.049248 0.423 108.057091 16.766001 108.080841 1.658 121.02858 0.428 135.044266 0.224 136.052032 1.796 145.065384 0.25 148.052078 0.987 150.068207 0.224 156.965012 0.633 158.073059 0.246 159.044174 0.214 159.080734 0.477 161.060013 0.719 162.067627 0.228 171.081268 0.394 171.95224 0.358 172.960037 0.43 173.059937 0.596 173.527603 0.228 174.06813 0.666 175.075729 0.231 176.083755 0.466 182.944077 1.046 182.957596 0.485 184.95993 0.904 186.975677 19.693001 187.075592 1.61 188.083664 1.012 199.075592 0.723 202.099121 1.375 214.099075 0.868 214.921951 0.604 214.933228 0.646 214.952408 1.478 214.970688 99.143997 215.019379 0.606 216.10199 0.283 238.970947 0.518 252.986252 0.29 264.985809 0.286 267.00235 0.547 282.013275 0.488 295.020477 0.265 309.959076 0.671 309.978058 0.503 310.043854 100.0 310.127899 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010130823 PEPMASS=310.044 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=MCE-DRUG NAME=Brofaromine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130823 SCANS=1099 42.033955 11.854 44.049606 5.501 53.038761 0.936 55.054317 24.740999 56.049564 39.813999 57.070019 0.93 58.065128 0.513 65.038673 2.522 67.041702 3.245 67.054283 5.042 68.049469 2.23 69.057358 0.55 74.930946 0.572 77.038689 1.0 78.046455 3.746 79.054298 5.242 80.049515 7.039 80.062035 1.653 81.057373 2.074 82.065193 63.073002 84.080833 24.167 91.054276 0.79 93.033653 1.957 93.057343 0.601 94.041328 1.191 94.065216 9.059 94.072205 0.378 95.049347 1.64 95.065895 0.507 95.073021 19.049999 96.080826 22.223 105.033615 0.419 106.041153 0.43 106.065399 0.477 107.049248 0.831 108.057083 32.945 108.080734 1.64 121.02858 0.841 135.044266 0.441 136.052094 3.529 145.065384 0.491 148.052124 1.939 150.068207 0.44 156.965012 1.245 158.073059 0.484 159.044174 0.42 159.080734 0.938 161.060013 1.412 162.067627 0.448 171.081268 0.774 171.95224 0.703 172.960037 0.844 173.059937 1.17 173.527603 0.447 174.068069 1.309 175.075729 0.454 176.083557 0.75 182.944016 2.055 182.957596 0.953 184.95993 1.777 186.975632 38.695999 187.075531 3.163 188.083618 1.53 199.075668 1.42 202.098831 1.466 214.970627 100.0 215.018723 0.59 238.970764 1.017 310.044739 0.456 END IONS BEGIN IONS TITLE=CCMSLIB00010130824 PEPMASS=310.044 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=MCE-DRUG NAME=Brofaromine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130824 SCANS=1100 44.049538 0.448 56.049511 1.769 82.065063 9.945 82.070824 0.269 84.080742 6.118 94.065079 0.687 95.072838 0.608 96.080711 6.942 108.080704 0.385 214.098785 0.483 214.970428 9.69 267.002136 0.322 282.012543 0.263 309.959076 0.671 309.978058 0.503 310.043793 100.0 310.127899 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010130825 PEPMASS=310.044 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=MCE-DRUG NAME=Brofaromine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130825 SCANS=1101 42.03397 2.587 44.049633 2.815 55.054337 5.292 56.049595 14.794 57.070084 0.367 58.06517 0.276 65.038643 0.415 67.041725 0.813 67.054298 1.654 68.049553 0.575 79.054352 1.385 80.049591 1.904 81.057388 0.442 82.065231 42.015999 82.076591 0.332 84.080879 24.778999 91.054276 0.262 94.065254 3.835 95.073097 10.006 96.080879 24.132 108.057167 2.3 108.080933 1.673 136.051773 0.421 148.051987 0.566 174.068298 0.282 176.083908 0.47 182.944336 0.288 184.95993 0.273 186.9758 6.538 187.07579 0.545 188.083694 1.021 199.075516 0.675 202.099274 1.387 214.099228 0.876 214.921951 0.609 214.933228 0.651 214.952408 1.491 214.970734 100.0 215.019714 0.611 216.10199 0.285 238.971207 0.366 252.986252 0.292 264.985809 0.288 267.002472 0.551 282.013672 0.493 295.020477 0.268 310.044525 7.24 END IONS BEGIN IONS TITLE=CCMSLIB00010130826 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(R)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1 INCHIAUX=GPKJTRJOBQGKQK-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130826 SCANS=1102 41.038582 1.746 44.049526 0.736 46.065147 0.269 53.00214 0.28 56.049454 1.185 58.065075 8.76 63.022915 0.52 65.038559 0.174 67.054077 0.326 68.049477 0.15 69.06974 10.437 70.065079 0.873 71.072906 0.129 72.08062 0.906 74.096336 4.897 84.080711 2.873 86.096283 37.577 86.09906 0.402 86.102051 0.397 86.105606 0.57 87.022873 0.263 88.018097 0.123 89.038528 0.386 98.096344 8.212 100.111855 0.421 112.111954 0.848 113.038574 0.924 114.033752 0.178 114.127609 0.379 115.054237 0.792 116.0495 0.298 139.054245 1.587 140.0495 3.118 140.143372 0.878 142.133163 0.323 142.15242 0.502 142.158997 100.0 142.16452 0.83 142.167389 0.232 142.179382 0.303 142.18544 0.396 145.064941 0.155 149.698502 0.141 149.70372 0.292 149.707947 0.167 149.711731 0.433 149.713516 0.379 149.715683 0.62 149.718781 0.403 149.720551 0.196 149.723007 0.313 149.728729 0.293 154.065094 0.664 157.169815 1.405 164.049606 0.301 166.065216 10.778 173.517822 0.356 173.52153 0.172 173.523941 0.439 173.526627 0.207 179.060471 0.163 180.06839 0.156 181.07608 0.819 193.076065 0.306 200.026337 0.165 201.034027 24.290001 209.083496 0.134 213.03421 0.306 214.041611 0.129 215.037247 0.639 215.049637 0.154 216.045059 5.967 221.070908 0.14 227.037628 0.145 228.044983 0.699 229.029068 4.002 229.053024 0.747 235.087234 0.19 236.094543 0.634 239.037216 0.227 240.045059 2.014 241.052917 0.156 243.068542 0.397 244.04007 1.477 244.052429 25.169001 244.067307 0.164 253.053024 0.127 255.031296 0.119 255.068787 0.185 256.039948 0.179 257.047852 1.201 259.063293 6.042 269.047577 0.299 271.063507 1.977 283.063782 0.213 285.07901 0.189 327.125854 14.09 400.214722 8.692 END IONS BEGIN IONS TITLE=CCMSLIB00010130827 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(R)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1 INCHIAUX=GPKJTRJOBQGKQK-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130827 SCANS=1103 41.038502 2.128 53.00214 0.452 56.049324 0.48 58.064938 4.035 67.054001 0.528 69.069641 16.879999 72.080536 1.465 74.096298 7.919 84.080711 4.646 86.096176 49.238998 86.102051 0.642 86.105606 0.922 98.096222 5.294 100.111656 0.509 112.111847 1.371 114.127373 0.446 140.143311 0.792 142.133163 0.522 142.158997 100.0 142.179382 0.49 142.18544 0.64 157.169815 2.272 173.517822 0.576 201.033859 2.116 216.044968 6.315 229.02887 1.679 229.053314 0.418 236.094513 0.511 240.045044 1.995 244.052383 22.4 257.048187 1.237 259.063293 9.771 271.063446 3.197 327.125885 22.788 400.214722 14.058 END IONS BEGIN IONS TITLE=CCMSLIB00010130828 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(R)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1 INCHIAUX=GPKJTRJOBQGKQK-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130828 SCANS=1104 41.038502 4.321 53.00214 0.919 56.049324 0.974 58.064938 8.194 67.054001 1.072 69.069618 34.280998 72.080536 2.975 74.096161 15.222 84.080444 1.863 86.09613 100.0 86.102051 1.303 86.105606 1.872 98.096146 10.751 100.111656 1.034 112.111847 2.785 114.127373 0.905 140.143219 1.012 142.158768 64.313004 173.517166 0.783 201.033859 4.297 216.044968 12.825 229.02887 3.411 229.053314 0.848 236.094513 1.038 240.045044 4.051 244.050919 12.123 257.048187 2.512 259.063232 19.844 271.063446 6.493 327.126343 4.471 END IONS BEGIN IONS TITLE=CCMSLIB00010130829 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(R)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1 INCHIAUX=GPKJTRJOBQGKQK-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130829 SCANS=1105 69.069847 2.138 74.096428 4.843 84.080765 3.727 86.096397 8.202 98.096893 0.594 140.143341 0.792 142.133163 0.522 142.159088 100.0 142.179382 0.49 142.18544 0.64 157.169785 0.533 173.518265 0.576 244.052704 22.4 259.063324 3.921 327.125977 22.788 400.214935 1.932 END IONS BEGIN IONS TITLE=CCMSLIB00010130830 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(R)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1 INCHIAUX=GPKJTRJOBQGKQK-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130830 SCANS=1106 74.096352 13.49 84.080727 7.914 86.096375 2.219 140.143356 0.836 142.158981 100.0 157.169815 3.871 244.052475 35.867001 259.063477 2.908 327.125702 28.441 400.214691 23.947001 END IONS BEGIN IONS TITLE=CCMSLIB00010130831 PEPMASS=473.202 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=MCE-DRUG NAME=LXS196 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3c(C(F)(F)F)cccn3)cnc2N)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130831 SCANS=1107 43.122433 0.45 43.124722 0.356 50.684589 0.393 50.687477 0.263 51.022953 0.711 52.579247 0.322 66.033783 0.289 67.041626 0.409 68.049431 0.237 69.069801 1.195 78.033791 0.818 80.049438 0.142 81.044701 0.197 81.069763 0.299 93.044693 1.149 94.052513 0.928 95.060349 0.571 96.044365 0.178 105.04454 0.359 107.060341 0.347 110.071465 0.32 111.055283 0.45 120.055603 5.262 121.063416 0.29 122.05014 0.634 122.07119 100.0 122.073349 0.218 122.076317 0.211 122.087646 0.746 122.091843 0.787 132.055695 0.421 133.063538 1.054 134.071243 14.436 135.078995 1.0 136.051056 0.287 140.030624 0.137 148.050598 1.25 149.708435 0.175 149.711548 0.128 149.714859 1.019 149.718018 0.718 149.721268 0.257 149.724609 0.131 159.091705 0.434 162.102509 0.795 165.045532 0.149 167.041687 1.203 173.107574 0.6 173.520355 0.403 173.523727 0.539 173.526184 0.349 174.046341 0.518 185.052139 2.013 186.039963 0.151 186.102448 0.364 187.047867 9.817 188.118393 2.97 189.057251 0.17 190.133942 36.287998 192.036682 0.292 194.052383 0.398 199.041443 0.172 199.043793 0.354 207.160797 1.324 212.043106 0.328 214.058853 0.965 216.113449 0.927 219.048004 8.177 221.063705 3.429 224.043076 0.316 233.063629 0.555 239.054214 61.222 239.110535 0.428 241.070282 0.382 251.05397 0.653 253.069626 0.433 257.064667 2.923 285.059753 2.354 370.102234 0.704 388.113098 24.462999 456.175537 17.475 473.201691 14.602 473.280701 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010130832 PEPMASS=473.202 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=MCE-DRUG NAME=LXS196 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3c(C(F)(F)F)cccn3)cnc2N)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130832 SCANS=1108 43.122433 0.45 43.124722 0.356 50.684589 0.393 50.687477 0.263 52.579247 0.322 69.069786 1.195 81.069725 0.299 93.044807 0.607 94.052513 0.693 95.060387 0.571 105.04454 0.359 107.060333 0.347 110.071465 0.32 111.055382 0.382 120.055618 5.262 121.063507 0.29 122.05014 0.634 122.071182 100.0 122.087646 0.746 122.091843 0.787 132.055817 0.421 133.063568 1.054 134.071243 14.436 135.078979 1.0 136.051056 0.287 148.050629 1.25 159.091705 0.434 162.102417 0.795 167.041779 1.203 173.107666 0.6 173.52005 0.403 174.04631 0.518 185.05217 2.013 186.102448 0.364 187.047913 9.817 188.118408 2.97 190.133942 36.287998 192.036667 0.292 194.052399 0.398 199.043793 0.354 207.160797 1.324 212.042999 0.328 214.058884 0.965 216.11351 0.927 219.04808 8.177 221.063721 3.429 224.043076 0.316 233.063629 0.555 239.05423 61.222 239.110535 0.428 241.070282 0.382 251.053955 0.653 253.069656 0.433 257.064728 2.923 285.059967 2.354 370.102478 0.704 388.113281 24.462999 456.175537 17.475 473.201691 14.602 473.280701 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010130833 PEPMASS=473.202 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=MCE-DRUG NAME=LXS196 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3c(C(F)(F)F)cccn3)cnc2N)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130833 SCANS=1109 69.069786 1.195 81.069725 0.299 93.044807 0.607 94.052513 0.693 95.060387 0.571 105.04454 0.359 107.060333 0.347 110.071465 0.32 111.055382 0.382 120.055618 5.262 121.063507 0.29 122.05014 0.634 122.071182 100.0 122.087646 0.746 122.091843 0.787 132.055817 0.421 133.063568 1.054 134.071243 14.436 135.078979 1.0 136.051056 0.287 148.050629 1.25 159.091705 0.434 162.102417 0.795 167.041779 1.203 173.107666 0.6 173.520981 0.403 174.04631 0.518 185.05217 2.013 186.102448 0.364 187.047913 9.817 188.118439 2.97 190.133957 36.287998 192.036667 0.292 194.052399 0.398 199.043793 0.354 207.160919 0.868 212.042999 0.328 214.058884 0.965 216.113342 0.927 219.04808 8.177 221.063644 3.429 224.043076 0.316 233.063629 0.555 239.05423 61.222 239.110535 0.428 241.07045 0.303 251.053955 0.653 253.069656 0.433 257.064758 2.923 285.060028 1.603 370.103241 0.695 388.113037 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010130834 PEPMASS=473.202 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=MCE-DRUG NAME=LXS196 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3c(C(F)(F)F)cccn3)cnc2N)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130834 SCANS=1110 43.122433 1.839 43.124722 1.454 50.684589 1.606 50.687477 1.075 122.07119 17.422001 134.071198 2.908 173.519058 1.546 188.118378 7.928 190.133957 57.381001 207.160706 5.413 216.113846 1.885 221.064301 1.736 239.054367 8.55 241.07016 1.562 257.064606 4.88 285.059906 9.622 370.101715 2.879 388.113312 100.0 456.175446 71.434998 473.201233 12.341 END IONS BEGIN IONS TITLE=CCMSLIB00010130835 PEPMASS=473.202 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=MCE-DRUG NAME=LXS196 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3c(C(F)(F)F)cccn3)cnc2N)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130835 SCANS=1111 52.579247 2.205 190.133347 4.848 388.113129 15.411 456.175659 67.762001 473.201782 100.0 473.280701 2.05 END IONS BEGIN IONS TITLE=CCMSLIB00010130836 PEPMASS=581.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ASP3026 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130836 SCANS=1112 46.793888 1.934 55.054169 8.583 101.107079 5.671 105.044731 1.815 116.049454 1.835 118.052498 3.112 119.06041 7.177 124.02121 4.891 131.06044 2.862 134.060028 4.551 140.016541 19.301001 142.052567 2.816 143.060318 1.955 144.055588 5.676 146.071152 5.825 149.016968 2.704 149.706924 2.282 149.711655 6.251 149.715149 16.606001 149.718048 12.925 149.72226 3.316 150.024582 4.948 155.060181 1.781 156.055557 2.059 160.075729 4.203 165.995804 10.538 166.019897 7.777 170.071274 2.311 173.516159 5.812 173.521484 6.722 173.524475 9.385 173.527573 6.697 176.028458 4.332 185.058548 3.139 186.066513 2.749 186.077408 4.72 186.092712 4.682 187.087097 5.178 188.107208 4.781 193.03093 6.475 200.082291 6.275 201.102936 5.756 214.098099 6.247 215.105927 5.327 226.098114 6.146 228.11377 40.084 229.121445 36.902 230.129257 53.356998 241.108505 5.839 256.108643 14.901 257.140076 11.515 267.111908 7.921 268.120392 14.439 273.135162 2.124 286.109161 4.757 287.09314 2.311 288.124969 1.982 289.12085 8.177 300.124084 2.686 300.145905 22.202 301.096039 7.379 302.104065 5.53 316.155945 4.462 319.131653 8.61 331.153564 5.619 331.15625 4.578 333.067963 2.077 343.166931 76.525002 347.16153 6.04 359.164551 4.597 360.168457 2.091 367.098297 4.79 371.161743 7.778 373.177887 22.395 374.185028 9.693 375.104492 4.504 375.193115 40.007 390.126984 25.805 403.134033 13.28 421.144318 100.0 437.164001 3.84 481.201691 54.215 581.303162 34.970001 END IONS BEGIN IONS TITLE=CCMSLIB00010130837 PEPMASS=581.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ASP3026 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130837 SCANS=1113 55.054169 8.583 101.107079 5.671 124.021057 4.891 140.016541 19.301001 146.070969 4.667 150.024582 4.948 160.075775 4.203 165.995804 10.538 166.019897 7.777 173.516159 5.812 173.523941 4.723 173.527695 6.697 176.028458 4.332 186.077408 4.72 186.092712 4.682 187.087097 5.178 188.107285 4.781 193.03093 6.475 200.082397 6.275 201.10318 5.756 214.098099 6.247 215.106216 5.327 226.098114 6.146 228.113815 40.084 229.121445 36.902 230.129318 53.356998 241.108505 5.839 256.108795 14.901 257.140076 11.515 267.111908 7.921 268.120392 14.439 289.12085 8.177 300.145844 22.202 319.131653 8.61 331.152283 5.619 331.15625 4.578 343.166962 76.525002 347.16156 6.04 359.164551 4.597 367.098297 4.79 371.161743 7.778 373.177887 22.395 374.185028 9.693 375.104492 4.504 375.193115 40.007 390.126984 25.805 403.134155 13.28 421.144501 100.0 437.164001 3.84 481.201691 54.215 581.303162 34.970001 END IONS BEGIN IONS TITLE=CCMSLIB00010130838 PEPMASS=581.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ASP3026 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130838 SCANS=1114 55.054169 16.086 124.021057 9.166 140.016541 36.174 146.070969 8.747 150.024582 9.273 160.075775 7.876 165.995804 19.75 166.019897 14.574 173.523941 8.852 176.028458 8.118 186.077408 8.846 186.092712 8.776 187.087097 9.704 188.107468 8.96 193.03093 12.135 200.082397 11.76 201.10318 10.789 214.098099 11.708 215.106216 9.983 226.098114 11.518 228.113892 75.124001 229.121674 69.160004 230.129486 100.0 241.108505 10.944 256.108856 27.927 257.140686 13.485 267.111908 14.846 268.120392 27.059999 289.12085 15.326 300.145966 12.244 319.131653 16.136 331.152283 10.532 343.167755 68.056999 359.164551 8.615 367.098297 8.977 371.161743 14.577 373.178345 41.971001 375.103699 8.442 375.194397 16.833 390.127594 48.363998 403.135071 12.277 421.145477 26.613001 END IONS BEGIN IONS TITLE=CCMSLIB00010130839 PEPMASS=581.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ASP3026 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130839 SCANS=1115 173.527695 19.15 481.203156 68.878998 581.303162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130840 PEPMASS=581.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ASP3026 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130840 SCANS=1116 101.107079 5.671 173.516159 5.812 188.10704 3.729 228.113571 13.87 229.121033 20.094 230.12886 18.511 256.108673 6.902 257.139679 11.515 300.145813 22.202 331.15625 4.578 343.166595 76.525002 347.16156 6.04 373.177216 14.533 374.185028 9.693 375.105377 4.05 375.19281 40.007 390.126221 20.606001 403.133698 13.28 421.144348 100.0 437.164001 3.84 481.201019 54.215 END IONS BEGIN IONS TITLE=CCMSLIB00010130841 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=MCE-DRUG NAME=Tebanicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ncc(OC[C@H]2CCN2)cc1 INCHI=InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 INCHIAUX=MKTAGSRKQIGEBH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130841 SCANS=1117 41.038651 1.283 41.753422 0.037 42.033859 0.312 43.017925 0.234 43.041691 0.129 43.054302 0.724 44.013145 0.522 44.049507 0.075 48.983986 0.277 50.015167 0.189 51.022964 3.25 52.0182 0.182 52.030769 0.046 53.002228 0.758 53.038605 1.616 53.997494 0.039 54.033859 0.374 54.046425 1.462 55.017918 0.209 56.049477 0.091 60.983891 0.32 61.97916 0.691 63.022957 0.538 64.018242 0.04 65.038567 2.589 66.033798 0.556 66.046402 0.071 67.017883 0.047 67.041664 0.097 67.054237 0.549 68.013138 0.115 68.049507 0.995 70.056183 0.584 70.060249 0.16 70.065163 100.0 70.069214 1.121 70.072105 0.795 70.07428 0.776 70.076851 0.312 70.079308 0.179 70.081963 0.114 71.073097 0.088 72.983925 1.231 74.096565 0.124 74.999588 0.28 75.010307 0.06 75.022957 0.09 76.018135 8.072 76.023476 0.08 76.030739 0.309 77.02597 0.053 77.038551 0.752 78.033821 0.549 78.046432 0.202 79.041641 0.094 79.054161 0.282 80.013069 0.314 80.049454 0.424 81.033485 0.52 82.028725 7.413 82.033974 0.111 83.03653 1.109 84.044388 0.056 84.983917 4.457 86.999664 0.244 87.995003 0.085 88.978859 1.987 89.015274 0.277 89.038551 0.933 90.010506 10.009 90.016815 0.166 90.020271 0.123 90.033829 1.711 90.046394 0.673 90.994453 0.072 91.041611 0.579 91.05423 9.198 91.060249 0.104 91.064362 0.133 92.049431 0.278 92.06205 0.044 93.057365 0.082 93.069832 0.104 94.028725 0.577 95.036606 0.07 95.049133 1.1 96.044403 1.798 98.999619 1.557 99.994865 1.955 101.002701 0.606 101.015388 0.51 101.038658 0.119 102.033928 0.233 102.046425 0.292 103.041679 0.28 104.049477 11.558 104.052917 0.164 104.056618 0.122 104.06218 0.116 105.033455 0.054 105.044708 0.173 105.057396 0.205 106.065331 0.183 107.049156 0.078 107.073418 0.081 108.044395 0.223 109.064987 0.131 110.060143 0.492 111.994949 9.942 112.00264 0.109 112.039337 6.275 112.042892 0.057 112.04705 0.079 113.002724 1.438 114.010612 1.628 115.018715 0.081 115.99012 0.073 116.049561 0.574 117.057358 7.166 117.065514 0.082 118.005554 3.756 118.028679 0.197 118.065186 11.422 118.070091 0.072 118.072723 0.179 119.036636 0.067 119.04921 0.206 119.073074 4.179 120.044464 0.295 121.064766 0.11 124.039536 0.334 125.015564 0.08 126.010628 1.307 127.018517 0.168 127.031029 0.361 127.990051 0.076 128.049637 0.645 128.997742 0.514 129.044907 0.192 129.057373 0.18 129.983139 0.089 130.005524 12.376 130.011108 0.087 130.014313 0.216 130.028244 0.084 130.040298 0.108 131.036896 0.107 132.044495 1.18 133.052185 0.096 134.060318 0.224 135.067886 0.107 136.03949 0.917 136.075867 0.254 137.015381 0.266 138.010681 1.456 139.018494 1.924 140.001328 0.5 140.02652 0.388 142.005692 0.444 142.018188 0.178 142.042084 0.725 143.013657 0.109 144.02121 5.718 144.027878 0.054 144.992477 0.12 145.052444 0.106 146.000641 0.275 146.060196 16.721001 146.06282 0.216 146.066925 0.106 146.070343 0.19 147.068085 6.02 147.0784 0.109 149.047363 0.367 149.712906 0.059 149.715225 0.11 149.718002 0.106 149.720779 0.037 151.01889 0.085 152.026367 2.844 153.034286 0.345 154.005615 2.409 154.018341 0.253 154.032257 0.065 154.0345 0.206 154.041992 41.983002 154.049271 0.21 154.052872 0.58 154.055435 0.038 154.064713 0.202 154.071838 0.291 155.026535 0.078 160.016296 0.505 162.05545 0.106 164.026505 1.724 164.070877 1.753 165.034393 0.532 166.005692 0.856 166.980377 0.142 167.002609 0.07 167.005005 0.169 167.013474 22.982 167.021698 0.142 167.040009 0.122 167.046875 0.186 170.024033 0.082 170.03717 8.455 173.523682 0.113 173.525696 0.073 180.021561 1.504 181.029114 0.242 181.999283 0.257 182.007858 0.194 182.027496 0.075 182.037155 32.938 182.04425 0.044 182.046417 0.079 182.067703 0.121 182.075287 0.21 199.021057 0.112 199.063828 17.451 END IONS BEGIN IONS TITLE=CCMSLIB00010130842 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=MCE-DRUG NAME=Tebanicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ncc(OC[C@H]2CCN2)cc1 INCHI=InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 INCHIAUX=MKTAGSRKQIGEBH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130842 SCANS=1118 41.038651 1.283 42.033852 0.312 43.017929 0.234 43.041691 0.129 43.054302 0.724 44.013103 0.441 44.049507 0.075 48.983967 0.277 50.015194 0.189 51.022926 1.378 52.018173 0.182 53.002163 0.277 53.038593 1.616 54.033852 0.374 54.046425 1.462 55.017918 0.209 56.049458 0.091 60.983891 0.32 61.97916 0.691 63.022968 0.301 65.038544 2.589 66.033783 0.556 67.05423 0.549 68.013268 0.076 68.049507 0.995 70.056183 0.584 70.060249 0.16 70.065163 100.0 70.069214 1.121 70.072105 0.795 70.07428 0.776 70.076851 0.312 70.079308 0.179 70.081963 0.114 71.073097 0.088 72.983894 1.231 74.096565 0.124 74.999565 0.28 75.023079 0.073 76.01812 8.072 76.023476 0.08 77.038544 0.272 78.033752 0.391 78.04644 0.202 79.054161 0.282 80.013069 0.314 80.049431 0.424 81.033485 0.52 82.028725 7.413 82.033974 0.111 83.03653 1.109 84.983917 4.457 86.999695 0.244 87.995003 0.085 88.978859 1.987 89.015274 0.277 89.038612 0.265 90.010506 10.009 90.016815 0.166 90.020271 0.123 90.033798 1.711 90.046432 0.174 90.994453 0.072 91.041496 0.439 91.05423 9.198 91.060249 0.104 91.064362 0.133 92.0494 0.278 93.057404 0.082 93.069817 0.104 94.028717 0.577 95.049141 0.802 96.044456 1.213 98.999611 1.252 99.994858 1.955 101.002708 0.606 101.015388 0.51 101.038658 0.119 102.034409 0.08 102.046425 0.292 103.04174 0.205 104.04953 8.164 104.056618 0.122 104.06218 0.116 105.044693 0.147 105.057396 0.205 106.065331 0.183 107.049156 0.078 107.073418 0.081 108.044373 0.223 109.065063 0.131 110.060188 0.492 111.994949 9.942 112.00264 0.109 112.039368 6.232 112.04705 0.079 113.002777 1.157 114.010628 1.628 115.018715 0.081 115.99012 0.073 116.049599 0.574 117.057411 7.166 117.065514 0.082 118.005554 3.756 118.028625 0.197 118.065239 11.422 118.072723 0.179 119.049271 0.206 119.073128 4.179 120.044548 0.244 121.064766 0.11 124.039558 0.334 125.015694 0.08 126.010674 1.307 127.018692 0.113 127.031036 0.361 127.990051 0.076 128.049683 0.645 128.997757 0.514 129.044968 0.192 129.057373 0.18 129.983139 0.089 130.0056 12.376 130.014313 0.216 130.027786 0.084 130.040451 0.108 131.03714 0.107 132.044632 1.075 133.052185 0.096 134.060333 0.224 135.067886 0.107 136.039536 0.917 136.075867 0.254 137.015366 0.266 138.010834 1.456 139.018585 1.924 140.001328 0.5 140.02652 0.388 142.005722 0.444 142.018188 0.178 142.042084 0.725 143.013763 0.109 144.021347 5.718 144.992447 0.12 145.052551 0.099 146.000778 0.275 146.060318 12.922 146.070694 0.19 147.068115 6.02 147.0784 0.109 149.047516 0.367 151.01889 0.085 152.026398 2.844 153.034317 0.345 154.00563 2.409 154.018341 0.253 154.042053 41.983002 154.053085 0.58 154.064713 0.202 154.071838 0.291 155.026535 0.078 160.016312 0.505 162.05545 0.106 164.026566 1.724 164.070908 1.753 165.034393 0.532 166.005966 0.659 166.980377 0.142 167.013641 21.295 167.040009 0.122 167.046875 0.186 170.024033 0.082 170.037186 8.455 173.526077 0.073 180.021622 1.504 181.029144 0.242 181.999283 0.257 182.007858 0.194 182.037247 32.938 182.067703 0.121 182.075287 0.21 199.021057 0.112 199.063828 17.451 END IONS BEGIN IONS TITLE=CCMSLIB00010130843 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=MCE-DRUG NAME=Tebanicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ncc(OC[C@H]2CCN2)cc1 INCHI=InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 INCHIAUX=MKTAGSRKQIGEBH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130843 SCANS=1119 41.038589 4.231 42.033852 1.03 43.017895 0.772 43.041691 0.425 43.054249 2.386 44.013103 1.453 44.049507 0.248 48.983967 0.915 50.015194 0.621 51.022926 4.542 52.018173 0.598 53.002163 0.914 53.038555 5.326 54.03381 1.233 54.046375 4.819 55.017887 0.689 56.049458 0.301 60.983891 1.055 61.97916 2.279 63.022968 0.994 65.038528 8.535 66.033783 1.833 67.054169 1.809 68.013268 0.25 68.049423 3.28 70.065048 100.0 70.069801 1.26 70.072006 1.932 70.07402 1.015 72.983894 4.06 74.999565 0.922 75.023079 0.242 76.01812 26.610001 76.023476 0.263 77.038544 0.898 78.033752 1.29 78.04644 0.666 79.054161 0.929 80.013008 1.034 80.049423 1.396 81.033478 1.714 82.028694 24.436001 82.033974 0.367 83.036514 3.655 84.983917 14.694 86.999695 0.806 87.995003 0.28 88.978828 6.551 89.015213 0.693 89.038612 0.872 90.010483 32.994999 90.016609 0.546 90.020271 0.407 90.033798 5.64 90.046432 0.573 90.994453 0.238 91.041496 1.447 91.054199 30.320999 91.060249 0.343 91.064362 0.439 92.0494 0.915 93.057404 0.27 94.028717 1.903 95.049141 2.643 96.044373 4.0 98.999611 4.128 99.99485 6.444 101.002708 1.998 101.01535 0.585 101.038658 0.392 102.034409 0.265 102.046425 0.964 103.04174 0.677 104.049522 26.914 104.056618 0.402 104.06218 0.383 105.044693 0.485 105.057365 0.675 106.065315 0.566 107.049156 0.258 107.073418 0.268 108.044373 0.735 109.065063 0.431 110.060158 1.623 111.994934 32.775002 112.00264 0.359 112.03936 20.546 112.04705 0.261 113.002777 3.814 114.010605 5.368 115.018715 0.266 115.99012 0.242 116.049614 1.892 117.057396 23.625 117.065514 0.272 118.005554 12.381 118.028625 0.648 118.065193 37.654999 118.073013 0.59 119.049271 0.679 119.07309 10.097 120.044556 0.805 121.064903 0.275 125.015694 0.263 126.010651 4.307 127.018692 0.372 127.031044 0.559 127.990051 0.25 128.049622 2.126 128.997772 1.695 129.044968 0.634 129.057373 0.593 130.005569 32.491001 130.014297 0.471 130.027786 0.276 130.040451 0.356 131.03714 0.354 132.044632 3.543 134.060333 0.739 136.039536 3.024 137.015427 0.352 138.010834 4.798 139.018585 6.343 140.001297 1.647 142.005676 1.117 142.018265 0.572 143.013763 0.359 144.021362 14.023 144.992447 0.396 145.052551 0.326 146.060333 29.663 147.0681 2.334 149.047516 1.211 151.01889 0.279 152.026413 5.25 154.005676 1.628 154.042084 5.244 160.016403 1.236 164.026566 3.051 164.070892 0.675 166.005966 2.174 167.013718 35.793999 170.036591 0.379 173.526077 0.241 180.021637 2.014 181.029388 0.431 182.037262 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010130844 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=MCE-DRUG NAME=Tebanicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ncc(OC[C@H]2CCN2)cc1 INCHI=InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 INCHIAUX=MKTAGSRKQIGEBH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130844 SCANS=1120 41.038723 0.628 43.017986 0.192 43.054367 0.452 53.038685 0.688 54.033928 0.275 54.046501 0.892 55.01799 0.116 65.038643 0.465 67.054253 0.654 68.04953 0.909 70.060249 0.22 70.06514 100.0 70.069016 1.54 70.072067 1.092 70.074211 0.872 70.07679 0.337 70.079292 0.202 71.073097 0.121 74.096519 0.17 80.013313 0.111 80.049454 0.188 81.033432 0.227 82.028801 2.371 83.036598 0.264 88.978912 0.978 89.015327 0.38 90.010582 3.125 90.017212 0.121 91.054298 3.462 93.069817 0.143 96.044464 1.247 99.994904 0.692 101.015366 0.701 104.049698 0.386 105.057465 0.146 106.065338 0.251 110.060356 0.116 111.99498 1.354 112.039444 1.335 114.010628 0.744 116.04953 0.196 117.057426 2.245 118.005539 2.3 118.065231 11.553 118.072388 0.215 119.07312 5.742 120.044525 0.143 121.064667 0.151 124.03952 0.345 126.010612 0.557 127.030991 0.496 128.049637 0.724 128.997711 0.215 130.005554 17.006001 130.014328 0.297 133.052185 0.132 134.060287 0.284 135.067886 0.148 136.03952 0.517 136.07579 0.349 137.01532 0.366 138.010773 0.11 139.018585 0.57 140.001373 0.343 140.026443 0.533 142.005676 0.611 142.018127 0.245 142.042038 0.997 144.021301 7.857 146.000641 0.377 146.060242 17.757 146.070694 0.261 147.068039 8.273 147.0784 0.15 152.026352 3.908 153.03421 0.474 154.005539 3.311 154.018097 0.143 154.041962 46.683998 154.053085 0.797 154.064713 0.277 154.071671 0.342 155.026535 0.108 160.016144 0.694 162.05545 0.146 164.026489 2.369 164.070831 2.409 165.034302 0.731 166.980377 0.194 167.013535 29.261999 167.040009 0.167 167.046875 0.255 170.037033 6.648 180.021515 2.066 181.029144 0.333 182.037125 19.254 182.07489 0.137 199.063599 1.976 END IONS BEGIN IONS TITLE=CCMSLIB00010130845 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=MCE-DRUG NAME=Tebanicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ncc(OC[C@H]2CCN2)cc1 INCHI=InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 INCHIAUX=MKTAGSRKQIGEBH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130845 SCANS=1121 41.038841 0.232 43.054398 0.165 53.0387 0.17 54.046574 0.138 67.054398 0.152 68.049644 0.459 70.056183 0.584 70.057983 0.524 70.065208 100.0 70.072258 0.554 70.074333 0.776 70.076897 0.312 70.079315 0.179 70.081963 0.114 74.096619 0.121 81.033607 0.105 82.028931 0.365 88.978943 0.213 89.015259 0.132 90.010696 0.467 91.05439 0.622 96.044609 0.597 101.015472 0.209 111.995895 0.125 112.039368 0.192 114.010803 0.161 117.057701 0.376 118.00563 0.511 118.065414 3.684 119.073235 1.535 124.039581 0.334 126.011024 0.136 127.031143 0.122 128.049988 0.181 129.983139 0.089 130.005692 11.569 134.06044 0.094 136.076019 0.143 137.015472 0.081 140.026611 0.383 142.00592 0.181 142.042191 0.323 144.021469 2.192 146.001053 0.133 146.06041 9.057 147.068192 5.911 152.026474 1.225 153.03447 0.261 154.005722 1.888 154.018448 0.253 154.04213 41.983002 154.071976 0.291 160.0168 0.109 164.026672 1.162 164.07106 1.002 165.034485 0.47 167.013794 9.748 170.024033 0.082 170.037277 8.455 180.021729 1.308 181.028885 0.129 181.999283 0.257 182.007858 0.194 182.037308 32.938 182.067703 0.121 182.07547 0.21 199.021057 0.112 199.063843 17.451 END IONS BEGIN IONS TITLE=CCMSLIB00010130846 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130846 SCANS=1122 41.038708 0.093 42.033943 0.405 42.269089 0.063 42.394855 0.028 42.521244 0.215 43.054356 0.096 44.049606 0.974 50.015171 0.247 51.019844 0.03 51.022987 1.106 51.271721 0.029 52.018284 0.055 52.030796 0.204 53.038651 0.144 56.049587 0.246 58.06522 0.655 62.015118 0.063 63.022949 0.45 65.038605 0.352 66.046402 0.084 67.041695 0.03 68.049538 1.731 70.065163 3.593 71.060455 0.055 74.015083 0.615 75.022942 2.347 76.018181 0.113 76.030754 1.493 77.038605 2.138 77.768448 0.142 77.77121 0.245 77.774086 0.109 78.033829 0.151 78.046432 1.128 79.041672 0.103 80.04953 0.028 86.015121 0.043 87.022926 0.258 88.018173 0.062 88.030762 0.292 88.527954 0.104 88.534935 0.097 89.038605 1.837 90.033852 0.152 90.046455 0.666 91.041695 0.129 91.054268 0.718 92.0495 0.232 93.05732 0.029 94.041351 0.046 95.049179 2.008 96.044418 0.112 97.010674 0.202 98.015106 0.816 99.022942 0.32 100.018211 0.025 100.030746 0.23 101.03862 0.903 102.033875 0.353 102.042595 0.034 102.046455 7.12 102.050087 0.058 103.041695 0.555 103.054268 1.692 104.049515 0.576 105.033592 0.039 105.044762 0.368 105.057381 0.633 106.065208 0.118 110.015106 0.157 111.022926 0.21 113.038605 0.7 114.033867 0.173 114.046463 0.386 115.04174 0.123 115.049637 0.064 115.054298 8.829 115.056778 0.03 115.059097 0.065 116.049538 1.641 116.062119 0.425 117.044861 0.044 117.057381 1.617 118.052689 0.29 118.065193 0.585 119.049194 1.156 119.060425 0.12 119.073013 0.19 119.999504 0.048 120.044434 0.27 122.015106 0.424 123.010353 0.041 123.022926 0.374 124.030777 0.214 125.005676 0.416 125.025917 0.027 125.038628 0.085 126.033638 0.026 126.046425 0.367 127.041679 0.682 127.054283 0.054 128.04953 11.297 128.051849 0.091 128.055054 0.093 128.061981 0.039 129.044785 1.158 129.048462 0.051 129.051712 0.158 129.054245 0.06 129.057373 30.882 129.059647 0.498 129.062897 0.248 129.068024 0.049 130.040039 0.299 130.052673 0.112 130.059464 0.047 130.065201 7.46 130.070847 0.063 131.060471 2.108 131.073059 0.291 131.999527 0.047 132.044571 0.397 132.057053 0.127 132.068344 0.093 133.007278 0.042 133.052505 0.043 133.064896 0.035 134.015167 0.068 134.06012 2.375 135.022934 0.101 137.03862 0.034 139.054291 0.074 140.049576 0.83 141.000717 0.297 141.057419 1.745 141.069946 0.025 142.052689 0.249 142.058823 0.044 142.062668 0.07 142.065247 7.52 142.06781 0.057 143.060532 3.047 143.066147 0.06 143.070419 0.128 143.073074 8.944 143.075668 0.1 143.07959 0.049 144.044556 0.948 144.055695 0.417 144.068344 0.627 144.080917 0.03 145.039673 0.039 145.052383 0.099 145.064911 0.09 145.076157 2.742 146.015152 0.161 146.047623 0.116 146.06015 1.447 146.08403 0.629 147.022964 0.072 147.055344 0.071 147.068008 0.074 148.021683 0.13 148.030777 0.19 148.075821 0.498 149.038651 0.493 149.709717 0.054 149.716415 0.163 149.717957 0.039 149.724762 0.055 150.046463 2.722 150.049377 0.036 151.041733 0.086 151.054276 0.702 152.049545 0.175 152.062103 0.661 153.044785 0.33 153.057419 0.684 154.052658 1.255 154.065262 0.234 155.046204 0.036 155.048447 0.033 155.050171 0.089 155.053192 0.214 155.06044 34.008999 155.063385 0.264 155.067963 0.229 155.070129 0.07 155.072372 0.145 156.055603 0.052 156.068298 3.181 157.039703 0.043 157.068665 0.048 157.076172 8.85 157.081985 0.046 158.047501 0.061 158.060272 0.647 158.074051 0.049 158.076294 0.136 158.084015 19.377001 158.09166 0.105 158.114441 0.062 159.055435 1.681 159.068268 0.182 160.039551 0.033 160.075851 0.356 161.038666 0.076 161.047409 0.118 161.071091 0.029 162.046539 0.056 163.054367 0.3 164.049652 0.042 164.06221 0.063 165.070114 0.217 166.05275 0.08 166.065369 0.048 167.049347 0.102 167.060516 0.355 167.073273 0.072 168.057205 0.027 168.068497 3.522 169.052719 0.061 169.059021 0.051 169.062897 0.048 169.065018 1.073 169.067795 0.207 169.076263 29.591 169.084427 0.193 169.087234 0.085 169.089523 0.036 169.092331 0.04 169.110092 0.094 170.039719 0.096 170.047684 0.051 170.049713 0.359 170.057648 0.156 170.060272 0.145 170.065674 0.038 170.071793 0.296 170.075378 0.513 170.077393 0.076 170.080734 0.145 170.084045 83.153999 170.092651 0.484 170.095078 0.239 170.097702 0.052 170.100052 0.11 170.111115 0.356 170.118362 0.373 170.121994 0.031 170.128189 0.123 170.137314 0.075 171.055481 0.93 171.087662 0.032 171.091797 0.283 172.063354 0.22 173.038788 0.158 173.067947 0.047 173.071243 3.616 173.517288 0.057 173.521194 0.114 173.522919 0.082 173.524918 0.105 173.528366 0.075 174.0466 3.155 174.051056 0.028 174.079117 1.095 175.032913 0.041 175.041855 0.56 175.050491 0.133 175.054459 0.719 176.016693 0.08 176.049789 0.287 176.058502 0.056 176.062225 5.624 176.071228 0.041 177.05751 1.204 177.070068 1.051 178.065338 0.284 178.077881 0.148 179.060638 0.265 179.073135 0.135 180.081146 0.032 181.076416 0.078 182.085785 0.054 183.076767 0.059 183.092255 0.368 184.063568 0.127 184.100098 0.18 185.038651 0.074 185.060165 0.053 185.071182 0.162 186.042709 0.072 186.046417 0.073 186.079132 2.718 187.050552 0.054 187.054611 0.048 187.086075 0.057 188.049835 0.064 188.058304 0.223 189.065811 0.039 189.070221 0.057 190.065247 0.11 193.065033 0.662 193.088882 0.089 194.060272 0.46 194.084839 0.06 195.080734 0.063 195.091904 0.102 196.075897 0.094 196.099991 0.35 200.049591 0.069 200.058746 0.238 200.062378 0.059 201.057556 2.23 201.065582 0.059 201.069199 0.03 202.029617 0.071 202.053879 0.041 202.065353 2.595 202.074142 10.583 202.077896 0.056 203.061279 0.17 203.064697 0.032 203.069183 0.147 203.073181 7.946 203.084457 0.048 204.035751 0.092 204.056107 0.11 204.066528 0.026 204.069717 0.119 204.07196 0.088 204.080978 14.47 204.089905 0.064 204.092255 0.096 204.095474 0.038 205.076569 0.273 205.088898 10.501 205.094864 0.042 205.100449 0.066 206.084167 0.119 206.096848 0.058 208.076065 0.105 209.083893 0.068 212.049728 0.029 213.12674 0.451 213.131561 0.12 216.035583 0.039 218.051468 1.62 218.084152 0.044 218.09697 0.027 219.091736 0.058 220.076248 0.574 220.100174 0.036 228.088974 0.057 229.076538 0.064 230.084244 0.406 230.097458 0.062 231.092117 6.284 231.105621 0.038 232.099991 3.9 232.126205 0.054 233.107971 0.031 235.054016 0.028 235.123108 0.045 245.107895 0.143 245.112274 0.181 246.11557 0.133 247.12355 0.08 268.04306 0.044 269.051056 1.784 270.058807 0.162 272.039154 0.071 282.058899 0.029 283.054047 0.036 283.058105 0.122 283.062775 0.239 283.066925 0.098 284.06366 0.227 284.074402 0.076 285.07016 0.645 294.058655 0.146 295.054199 0.433 296.04245 0.034 296.061798 10.917 296.080994 0.082 297.069885 2.086 301.040924 0.135 309.069977 1.781 310.077942 0.327 311.000183 0.412 311.020966 0.054 311.045532 0.106 311.052643 0.874 311.057617 0.241 311.063629 0.605 311.06839 0.394 311.085297 100.0 311.101776 0.541 311.106384 0.657 311.112549 0.197 311.119171 0.064 311.124023 0.043 311.130615 0.033 311.137268 0.04 311.141205 0.036 311.17099 0.146 312.088867 0.086 323.085358 0.131 324.083099 0.153 325.095276 0.218 337.100983 0.262 352.112213 0.309 353.966309 0.062 353.9935 0.105 354.024384 0.36 354.0448 0.289 354.076843 0.056 354.127136 52.185001 354.178772 0.052 354.209381 0.298 354.230072 0.402 354.260132 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010130847 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130847 SCANS=1123 41.038708 0.149 42.033951 0.65 42.519867 0.158 42.522083 0.166 43.054356 0.154 44.049606 1.561 53.038712 0.154 56.049587 0.395 58.06522 1.05 68.049538 2.774 70.065163 5.757 71.060455 0.089 77.038788 0.341 77.768448 0.228 77.774086 0.175 88.527954 0.166 88.534935 0.155 95.049248 1.743 97.010498 0.093 102.046577 0.999 105.044815 0.273 105.057388 1.014 115.054451 0.409 117.057472 0.53 118.052887 0.169 118.065186 0.173 125.005692 0.667 128.049713 0.364 129.057449 13.889 130.065308 0.836 131.060593 0.309 131.073044 0.258 132.044632 0.636 132.068314 0.15 141.000824 0.351 141.057449 0.15 142.052673 0.285 142.06546 0.416 143.060638 1.547 143.073227 4.655 144.044571 1.519 144.068405 1.005 145.052612 0.156 145.07637 0.407 146.060364 0.337 146.084122 0.571 147.067963 0.119 148.076035 0.199 149.716843 0.214 153.057465 0.457 154.052811 0.224 154.065643 0.135 155.060593 11.824 156.068436 2.55 157.076279 4.079 158.047119 0.087 158.06015 0.3 158.084122 14.514 158.114441 0.099 159.055191 0.377 159.06839 0.292 161.04744 0.19 167.059677 0.095 168.068665 3.825 169.059021 0.082 169.076447 19.941 169.110092 0.151 170.039719 0.154 170.049713 0.576 170.057648 0.25 170.071594 0.475 170.084198 81.586998 170.111206 0.571 170.118362 0.598 170.128189 0.197 170.137314 0.12 171.055527 1.181 171.091675 0.453 172.063385 0.353 173.071335 1.761 173.517288 0.092 173.520401 0.183 173.528366 0.12 174.079208 1.434 176.058502 0.09 181.076416 0.126 182.085785 0.086 183.076767 0.094 183.092255 0.589 184.06366 0.203 184.100098 0.288 185.07103 0.26 186.04274 0.116 186.079269 3.269 187.050568 0.087 187.085571 0.092 188.058319 0.357 193.088821 0.143 194.084839 0.096 195.091904 0.163 196.099991 0.561 200.058777 0.381 201.065155 0.095 202.029617 0.114 202.074173 16.958 204.036011 0.089 204.081161 0.407 205.089157 4.969 208.076233 0.168 209.083832 0.108 213.12674 0.723 213.131561 0.191 218.051529 2.595 219.091232 0.093 220.076431 0.919 228.088974 0.091 230.097931 0.099 231.092255 3.075 232.100174 5.187 232.126205 0.086 245.112274 0.29 246.115463 0.212 247.123535 0.105 269.05127 1.551 270.058777 0.26 272.039612 0.114 283.058105 0.196 283.062775 0.382 284.06424 0.363 285.070221 1.033 294.058472 0.234 295.054413 0.695 296.062347 8.217 297.070038 3.342 301.040924 0.216 309.070099 2.854 310.078308 0.507 311.000183 0.66 311.052765 1.4 311.085632 100.0 311.17099 0.234 312.089172 0.105 323.085358 0.21 324.083099 0.246 325.095276 0.35 337.100983 0.42 352.112213 0.495 353.966309 0.099 353.9935 0.168 354.024384 0.576 354.0448 0.463 354.076843 0.09 354.127136 83.619003 354.178772 0.083 354.209381 0.477 354.230072 0.644 354.260132 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010130848 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130848 SCANS=1124 41.038719 0.182 42.033962 0.796 42.519779 0.194 42.522083 0.203 43.054371 0.142 44.04961 1.914 53.038712 0.189 56.049587 0.484 58.065224 1.286 68.049538 3.4 70.065178 4.93 71.060448 0.103 77.038773 0.418 77.768646 0.109 95.049255 2.136 97.010498 0.114 102.046577 1.225 105.0448 0.335 105.057388 1.242 115.054413 0.502 117.057472 0.649 118.052887 0.207 118.065186 0.212 125.005646 0.818 128.049713 0.446 129.057449 17.023001 130.065308 1.025 131.060593 0.378 131.073044 0.317 132.044617 0.78 132.068314 0.183 141.000702 0.431 141.057449 0.184 142.052673 0.349 142.06546 0.509 143.060608 1.897 143.073227 5.706 144.044556 1.862 144.068375 1.232 145.052612 0.192 145.076416 0.499 146.060364 0.413 146.084045 0.699 147.067963 0.145 148.076035 0.244 153.057419 0.56 154.052811 0.274 154.065643 0.166 155.060577 14.492 156.06839 3.125 157.076263 4.999 158.047119 0.107 158.06015 0.367 158.084091 17.790001 158.114441 0.121 159.055374 0.463 159.068527 0.357 161.04744 0.232 167.059677 0.116 168.068649 4.689 169.076416 24.441 169.110092 0.185 170.039719 0.189 170.049591 0.706 170.057388 0.307 170.084152 100.0 170.111206 0.699 170.118286 0.733 170.128189 0.241 170.137314 0.147 171.055481 1.448 171.091583 0.555 172.063385 0.433 173.07132 2.158 173.52034 0.135 173.528366 0.147 174.079147 1.758 176.058502 0.11 181.076416 0.154 182.085785 0.106 183.076767 0.116 183.092285 0.722 184.06366 0.249 184.100082 0.353 185.071213 0.319 186.04274 0.142 186.079193 3.631 187.050568 0.107 187.085571 0.113 188.058319 0.437 193.088821 0.175 194.084839 0.118 195.091904 0.2 196.099991 0.688 200.058777 0.467 201.065155 0.116 202.029617 0.14 202.074127 20.785 204.036011 0.11 204.081161 0.499 205.089127 6.09 208.076233 0.206 209.083832 0.133 213.126572 0.886 218.051437 3.181 219.091232 0.114 220.076385 1.127 228.088974 0.111 230.097931 0.121 231.092255 3.769 232.100128 6.358 245.111771 0.356 246.115463 0.26 247.123535 0.129 269.051178 1.902 270.059082 0.319 272.039612 0.139 283.062775 0.469 284.064148 0.445 285.070007 0.965 294.058594 0.286 295.054291 0.851 296.062164 10.071 297.069824 3.641 301.040924 0.265 309.069885 3.397 310.078064 0.504 311.08548 33.661999 311.171234 0.219 323.084869 0.257 324.081512 0.181 337.100616 0.106 354.127991 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010130849 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130849 SCANS=1125 70.064957 0.873 88.527954 0.199 88.534935 0.185 149.716843 0.256 170.085892 0.18 173.520767 0.219 213.131561 0.229 285.070007 0.242 297.06958 0.49 309.067993 0.122 311.085175 41.799999 311.170776 0.28 352.111481 0.301 353.966309 0.118 353.9935 0.201 354.024384 0.689 354.0448 0.554 354.127075 100.0 354.209381 0.57 354.230072 0.77 354.260132 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010130850 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130850 SCANS=1126 41.038696 0.133 42.033936 0.383 42.520046 0.078 43.054344 0.154 44.049603 1.132 56.049591 0.135 58.065216 0.99 68.04953 2.488 70.065178 5.757 71.060463 0.089 77.038849 0.1 77.768372 0.228 77.774086 0.175 95.049232 0.613 105.044846 0.117 115.054626 0.097 125.005852 0.179 129.057526 1.195 132.044708 0.109 141.000946 0.323 143.060928 0.176 143.073257 1.22 144.044724 0.136 144.068542 0.173 145.076233 0.111 146.08432 0.195 153.057663 0.111 155.060806 1.096 156.068573 0.721 157.076385 0.683 158.084198 6.566 159.054367 0.08 159.067947 0.097 168.068741 0.869 169.059021 0.082 169.076584 4.49 170.050034 0.204 170.057999 0.19 170.071594 0.475 170.08432 29.337999 170.118607 0.183 171.055771 0.253 171.09198 0.147 173.071381 0.556 173.517288 0.092 173.519821 0.104 174.079376 0.455 183.092194 0.194 184.100159 0.111 185.070435 0.082 186.07933 3.269 196.099976 0.192 202.07431 5.455 205.08934 0.743 213.126999 0.452 218.051727 1.203 220.076706 0.144 231.092239 0.441 232.100296 1.798 232.126205 0.086 245.113754 0.1 269.051605 0.404 270.058441 0.231 283.058105 0.196 284.064392 0.279 285.070435 1.033 294.058228 0.133 295.054626 0.33 296.062561 6.374 297.070312 3.342 309.070374 2.854 310.078491 0.507 311.000183 0.66 311.052765 1.4 311.085815 100.0 312.089172 0.105 323.085907 0.182 324.084045 0.246 325.095276 0.35 337.101074 0.42 352.112579 0.495 354.076843 0.09 354.128113 3.602 354.178772 0.083 END IONS BEGIN IONS TITLE=CCMSLIB00010130851 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130851 SCANS=1127 41.038719 0.182 42.033962 0.796 42.519779 0.194 42.522083 0.203 43.054371 0.142 44.04961 1.914 53.038712 0.189 56.049587 0.484 58.065224 1.286 68.049538 3.4 70.065178 4.93 71.060448 0.103 77.038773 0.418 77.768646 0.109 95.049255 2.136 97.010498 0.114 102.046577 1.225 105.0448 0.335 105.057388 1.242 115.054413 0.502 117.057472 0.649 118.052887 0.207 118.065186 0.212 125.005646 0.818 128.049713 0.446 129.057449 17.023001 130.065308 1.025 131.060593 0.378 131.073044 0.317 132.044617 0.78 132.068314 0.183 141.000702 0.431 141.057449 0.184 142.052673 0.349 142.06546 0.509 143.060608 1.897 143.073227 5.706 144.044556 1.862 144.068375 1.232 145.052612 0.192 145.076416 0.499 146.060364 0.413 146.084045 0.699 147.067963 0.145 148.076035 0.244 153.057419 0.56 154.052811 0.274 154.065643 0.166 155.060577 14.492 156.06839 3.125 157.076263 4.999 158.047119 0.107 158.06015 0.367 158.084091 17.790001 158.114441 0.121 159.055374 0.463 159.068527 0.357 161.04744 0.232 167.059677 0.116 168.068649 4.689 169.076416 24.441 169.110092 0.185 170.039719 0.189 170.049591 0.706 170.057388 0.307 170.084152 100.0 170.111206 0.699 170.118286 0.733 170.128189 0.241 170.137314 0.147 171.055481 1.448 171.091583 0.555 172.063385 0.433 173.07132 2.158 173.528366 0.147 174.079147 1.758 176.058502 0.11 181.076416 0.154 182.085785 0.106 183.076767 0.116 183.092285 0.722 184.06366 0.249 184.100082 0.353 185.071213 0.319 186.04274 0.142 186.079193 3.631 187.050568 0.107 187.085571 0.113 188.058319 0.437 193.088821 0.175 194.084839 0.118 195.091904 0.2 196.099991 0.688 200.058777 0.467 201.065155 0.116 202.029617 0.14 202.074127 20.785 204.036011 0.11 204.081161 0.499 205.089127 6.09 208.076233 0.206 209.083832 0.133 213.126572 0.886 218.051437 3.181 219.091232 0.114 220.076385 1.127 228.088974 0.111 230.097931 0.121 231.092255 3.769 232.100128 6.358 245.111771 0.356 246.115463 0.26 247.123535 0.129 269.051178 1.902 270.059082 0.319 272.039612 0.139 283.062775 0.469 284.064148 0.445 285.070007 0.965 294.058594 0.286 295.054291 0.851 296.062164 10.071 297.069824 3.641 301.040924 0.265 309.069885 3.397 310.078064 0.504 311.08548 33.661999 311.171234 0.219 323.084869 0.257 324.081512 0.181 337.100616 0.106 354.127991 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010130852 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130852 SCANS=1128 70.064957 0.873 88.527954 0.199 88.534935 0.185 149.716843 0.256 170.085892 0.18 213.131561 0.229 285.070007 0.242 297.06958 0.49 309.067993 0.122 311.085175 41.799999 311.170776 0.28 352.111481 0.301 353.966309 0.118 353.9935 0.201 354.024384 0.689 354.0448 0.554 354.127075 100.0 354.209381 0.57 354.230072 0.77 354.260132 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010130853 PEPMASS=354.127 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=MCE-DRUG NAME=607742-69-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130853 SCANS=1129 41.038696 0.133 42.033936 0.383 42.520046 0.078 43.054344 0.154 44.049603 1.132 56.049591 0.135 58.065216 0.99 68.04953 2.488 70.065178 5.757 71.060463 0.089 77.038849 0.1 77.768372 0.228 77.774086 0.175 95.049232 0.613 105.044846 0.117 115.054626 0.097 125.005852 0.179 129.057526 1.195 132.044708 0.109 141.000946 0.323 143.060928 0.176 143.073257 1.22 144.044724 0.136 144.068542 0.173 145.076233 0.111 146.08432 0.195 153.057663 0.111 155.060806 1.096 156.068573 0.721 157.076385 0.683 158.084198 6.566 159.054367 0.08 159.067947 0.097 168.068741 0.869 169.059021 0.082 169.076584 4.49 170.050034 0.204 170.057999 0.19 170.071594 0.475 170.08432 29.337999 170.118607 0.183 171.055771 0.253 171.09198 0.147 173.071381 0.556 173.517288 0.092 174.079376 0.455 183.092194 0.194 184.100159 0.111 185.070435 0.082 186.07933 3.269 196.099976 0.192 202.07431 5.455 205.08934 0.743 213.126999 0.452 218.051727 1.203 220.076706 0.144 231.092239 0.441 232.100296 1.798 232.126205 0.086 245.113754 0.1 269.051605 0.404 270.058441 0.231 283.058105 0.196 284.064392 0.279 285.070435 1.033 294.058228 0.133 295.054626 0.33 296.062561 6.374 297.070312 3.342 309.070374 2.854 310.078491 0.507 311.000183 0.66 311.052765 1.4 311.085815 100.0 312.089172 0.105 323.085907 0.182 324.084045 0.246 325.095276 0.35 337.101074 0.42 352.112579 0.495 354.076843 0.09 354.128113 3.602 354.178772 0.083 END IONS BEGIN IONS TITLE=CCMSLIB00010130854 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130854 SCANS=1130 42.033897 0.059 42.432014 0.032 43.029118 0.05 44.049511 0.129 50.015114 0.095 51.022961 3.368 52.018276 0.093 52.030777 0.022 53.038616 0.406 54.033855 0.096 56.049461 0.053 58.065094 0.041 66.021217 0.033 66.046379 0.028 67.029045 0.143 67.041626 0.052 68.049461 0.05 69.008377 0.017 69.04467 0.125 70.028656 0.056 70.065094 0.15 71.060349 0.048 72.043999 0.054 77.038528 0.083 78.033806 3.877 78.035835 0.057 78.537354 0.044 78.54277 0.037 79.041702 0.042 79.054138 0.445 80.049416 0.152 81.044701 0.083 82.052467 0.073 83.047729 0.1 83.060265 0.156 84.05555 0.112 85.039513 0.18 86.059982 0.301 88.075577 0.609 91.054306 0.06 93.044724 0.077 95.049095 0.486 95.060364 0.025 96.04068 0.02 96.044357 6.855 96.04718 0.092 96.050636 0.042 96.055588 0.1 96.06797 0.049 97.039833 0.036 97.063477 0.063 99.054718 0.036 104.049431 0.016 105.044785 0.063 105.057526 0.071 105.069946 0.141 106.033264 0.037 106.043274 0.146 106.048134 0.455 106.051666 0.261 106.055794 0.444 106.058472 0.029 106.060768 0.058 106.064941 100.0 106.06839 0.238 106.071632 1.678 106.077812 1.674 106.081635 0.966 106.086571 0.415 106.09127 0.213 106.096039 0.107 106.101585 0.082 106.10585 0.057 106.115654 0.032 107.068192 0.08 108.055573 0.138 109.039528 0.035 109.064285 0.122 110.034828 0.393 110.071274 0.453 111.042671 0.169 111.05571 0.041 112.050522 0.103 112.075439 0.141 113.070885 0.281 118.065163 0.31 119.060173 0.036 120.080841 0.107 122.071465 0.092 123.042831 0.043 123.079163 0.191 124.050568 0.126 124.086975 0.018 125.058327 0.214 125.069557 0.035 126.053726 0.231 126.078377 0.035 127.086739 0.08 132.080704 0.103 135.042618 0.044 136.05069 0.276 137.045776 0.027 137.071045 0.281 138.053604 0.02 138.066284 0.542 138.090332 0.051 139.061554 0.852 139.074142 1.218 140.045486 0.02 140.069412 0.266 141.065857 0.048 145.076324 0.057 149.058548 0.353 149.702911 0.016 149.71051 0.031 149.71579 0.084 149.718658 0.064 149.72673 0.025 150.06633 0.131 151.0616 2.247 152.069427 0.943 152.082001 0.092 153.040848 0.609 153.077194 0.905 153.090118 0.15 154.060089 0.036 154.084702 0.069 154.097672 0.447 155.081512 0.055 159.091812 0.097 160.075882 0.082 165.060867 0.034 165.077408 1.465 166.085129 0.645 167.055984 0.037 167.092972 0.158 168.064453 0.066 168.100632 0.077 170.092407 0.232 173.520065 0.047 173.522232 0.051 173.525177 0.055 177.077316 0.016 179.093109 0.139 180.076965 0.132 181.072372 1.067 184.087112 0.058 185.071564 0.049 195.088074 0.668 196.074417 0.043 196.095779 3.104 197.103455 1.866 197.12529 0.034 202.097961 0.112 227.093246 0.139 271.155762 0.129 314.050995 0.046 314.075714 0.147 314.092987 0.111 314.161621 22.24 314.230286 0.136 314.247742 0.174 314.271881 0.061 314.295837 0.031 315.165009 0.054 392.471558 0.035 392.683533 0.037 394.03186 0.057 419.219055 1.057 END IONS BEGIN IONS TITLE=CCMSLIB00010130855 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130855 SCANS=1131 42.033901 0.035 42.432014 0.032 43.029102 0.05 44.049477 0.129 50.015091 0.095 51.022938 0.448 52.01844 0.037 53.038643 0.082 56.049408 0.053 58.065094 0.041 67.029076 0.086 68.049469 0.05 69.044624 0.125 70.028603 0.056 70.065094 0.15 71.060349 0.048 72.043999 0.054 77.038521 0.061 78.033821 0.98 78.537354 0.044 78.54277 0.037 79.041809 0.035 79.054077 0.445 80.049362 0.147 82.052429 0.073 83.047607 0.081 83.060226 0.156 84.055519 0.112 85.03949 0.18 86.059975 0.301 88.075546 0.609 91.054352 0.06 93.0448 0.077 95.049004 0.177 96.044319 4.081 96.050636 0.042 96.05558 0.1 96.067879 0.049 97.040054 0.036 97.063538 0.063 99.054718 0.036 105.044868 0.052 105.057564 0.071 105.069969 0.141 106.033264 0.037 106.043274 0.146 106.048134 0.455 106.051537 0.261 106.055794 0.444 106.064911 100.0 106.071678 1.678 106.073227 1.629 106.077812 1.674 106.081635 0.966 106.086571 0.415 106.09127 0.213 106.096039 0.107 106.101585 0.082 106.10585 0.057 106.115654 0.032 107.068192 0.08 108.055557 0.137 109.03952 0.035 109.064194 0.122 110.034821 0.393 110.071289 0.453 111.042648 0.169 111.05571 0.041 112.050514 0.103 112.075394 0.141 113.070877 0.281 118.06517 0.31 119.060173 0.036 120.080872 0.107 122.071625 0.092 123.0429 0.043 123.079178 0.191 124.050606 0.126 125.058296 0.214 125.069557 0.035 126.053749 0.231 126.078377 0.035 127.086739 0.08 132.080704 0.103 135.042618 0.044 136.050766 0.276 137.071106 0.281 138.066376 0.542 138.090332 0.051 139.061615 0.852 139.074188 1.218 140.069443 0.266 141.065826 0.048 145.076416 0.057 149.058609 0.353 149.718079 0.064 150.06636 0.131 151.061707 2.247 152.069504 0.943 152.082108 0.092 153.040924 0.609 153.077271 0.905 153.09024 0.15 154.060089 0.036 154.084656 0.069 154.097733 0.447 155.081512 0.055 159.091873 0.097 160.075958 0.082 165.060867 0.034 165.077515 1.465 166.08522 0.645 167.055984 0.037 167.092987 0.158 168.064545 0.066 168.100586 0.077 170.092377 0.232 173.520065 0.047 173.522537 0.051 179.09317 0.139 180.077011 0.132 181.072495 1.067 184.087112 0.058 185.071808 0.049 195.088226 0.668 196.074417 0.043 196.095978 3.104 197.103622 1.866 197.12529 0.034 202.098099 0.112 227.093353 0.139 271.155823 0.129 314.050995 0.046 314.075714 0.147 314.092987 0.111 314.161621 22.24 314.230286 0.136 314.247742 0.174 314.271881 0.061 314.295837 0.031 315.165009 0.054 392.471558 0.035 392.683533 0.037 394.03186 0.057 419.219055 1.057 END IONS BEGIN IONS TITLE=CCMSLIB00010130856 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130856 SCANS=1132 42.033901 0.035 43.029102 0.05 44.049477 0.129 50.015091 0.095 51.022926 0.448 52.01844 0.037 53.038643 0.082 56.049408 0.053 58.065094 0.041 67.029076 0.086 68.049469 0.05 69.044624 0.125 70.028603 0.056 70.065094 0.15 71.060349 0.048 72.043999 0.054 77.038521 0.061 78.033775 0.98 79.041809 0.035 79.054077 0.445 80.049362 0.147 82.052429 0.073 83.047607 0.081 83.060226 0.156 84.055519 0.112 85.03949 0.18 86.059975 0.301 88.075584 0.609 91.054352 0.06 93.0448 0.077 95.049004 0.177 96.044334 4.081 96.050636 0.042 96.05558 0.1 96.067879 0.049 97.040054 0.036 97.063538 0.063 99.054718 0.036 105.044868 0.052 105.057602 0.061 105.069969 0.141 106.033264 0.037 106.048073 0.35 106.055794 0.444 106.064964 100.0 106.072243 1.661 106.077835 1.072 106.081741 0.932 106.086617 0.36 106.091423 0.213 106.095757 0.077 106.101585 0.082 106.105873 0.035 107.068184 0.08 108.055557 0.137 109.03952 0.035 109.064194 0.122 110.034874 0.393 110.071289 0.453 111.042648 0.169 111.05571 0.041 112.050514 0.103 112.075394 0.141 113.070877 0.281 118.06517 0.31 119.060173 0.036 120.081032 0.107 122.071625 0.092 123.0429 0.043 123.079178 0.191 124.050606 0.126 125.058296 0.214 125.069557 0.035 126.053749 0.231 126.078377 0.035 127.086739 0.08 132.080704 0.103 135.042618 0.044 136.050766 0.276 137.071106 0.281 138.066376 0.542 138.090332 0.051 139.061615 0.852 139.074188 1.218 140.069443 0.266 141.065826 0.048 145.076416 0.057 149.058609 0.353 150.06636 0.131 151.061691 2.247 152.069504 0.943 152.082108 0.092 153.040924 0.609 153.077286 0.905 153.09024 0.15 154.060089 0.036 154.084656 0.069 154.097778 0.447 155.081512 0.055 159.091873 0.097 160.075958 0.082 165.060867 0.034 165.077515 1.465 166.085251 0.645 167.055984 0.037 167.092987 0.158 168.064545 0.066 168.100586 0.077 170.092484 0.125 173.522537 0.051 179.09317 0.139 180.077011 0.132 181.072479 1.067 184.087112 0.058 185.071808 0.049 195.088303 0.668 196.074417 0.043 196.09613 3.104 197.103897 1.656 202.098557 0.044 227.093582 0.106 271.156006 0.075 314.162537 0.187 394.03186 0.057 END IONS BEGIN IONS TITLE=CCMSLIB00010130857 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130857 SCANS=1133 51.023048 0.04 78.033791 0.165 78.542603 0.036 88.075279 0.081 96.044083 0.333 105.05748 0.074 106.06472 100.0 106.073227 1.688 106.077599 1.736 106.081329 1.001 106.086388 0.43 106.091019 0.215 106.095901 0.111 106.105843 0.059 107.067947 0.081 110.034233 0.04 120.080498 0.049 151.062683 0.04 153.077057 0.082 154.097534 0.096 166.084732 0.053 170.092316 0.24 173.520065 0.049 181.072647 0.05 195.087769 0.107 196.095612 1.39 197.103394 1.934 197.12529 0.035 202.097916 0.116 227.09317 0.144 271.155731 0.133 314.075836 0.127 314.093262 0.098 314.161835 17.851999 314.230652 0.099 314.247894 0.133 314.272034 0.05 315.163757 0.043 392.471558 0.036 392.683533 0.038 END IONS BEGIN IONS TITLE=CCMSLIB00010130858 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130858 SCANS=1134 42.432014 0.039 78.034302 0.117 78.537354 0.053 78.542931 0.045 96.044403 0.127 105.057632 0.068 106.043274 0.176 106.048187 0.549 106.051537 0.315 106.065063 100.0 106.071114 2.024 106.078377 0.709 106.081924 0.84 106.086784 0.314 106.091393 0.186 106.096428 0.114 106.115654 0.039 107.068542 0.066 149.718079 0.077 196.096054 0.156 197.103439 0.222 314.050995 0.055 314.075623 0.177 314.092743 0.134 314.161469 26.812 314.230042 0.163 314.24765 0.209 314.271759 0.073 314.295837 0.037 315.165955 0.065 419.219055 1.275 END IONS BEGIN IONS TITLE=CCMSLIB00010130859 PEPMASS=422.051 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=MCE-DRUG NAME=CM-4620 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130859 SCANS=1135 51.022953 0.286 57.013531 12.163 59.029167 7.16 62.015102 0.291 63.022926 6.268 64.018173 0.073 65.038574 0.197 72.983925 0.879 78.033821 0.235 78.04644 0.108 79.037178 0.092 81.013481 0.629 82.021416 0.088 83.029121 61.070999 83.031357 1.15 83.033752 0.113 86.015121 0.076 87.010292 0.077 88.01815 0.336 89.038559 4.701 89.040977 0.102 96.044373 0.482 96.98391 0.255 97.047737 0.2 97.979149 0.186 103.041702 0.088 106.06501 1.261 107.029106 0.13 107.068275 0.657 108.037056 0.086 108.071877 0.28 109.038124 0.086 109.042473 0.135 109.044792 72.629997 109.048111 0.782 109.050507 0.238 109.053825 0.2 112.018112 0.23 113.025986 0.341 120.983925 0.223 121.979095 0.134 124.055656 0.117 125.039703 0.3 127.055275 0.208 129.044739 0.812 130.052505 0.691 136.055817 0.181 137.033493 0.639 137.039642 100.0 137.042328 0.12 137.045914 0.708 137.050079 0.996 137.058426 0.674 137.064148 0.517 137.071793 0.225 138.010498 0.365 140.990219 0.113 141.020966 0.138 147.994858 2.784 149.708694 0.434 149.712891 0.243 149.716049 0.408 149.718704 0.211 149.722916 0.172 157.063339 0.16 158.047562 0.616 163.989807 0.089 165.021561 1.321 166.0056 0.193 168.001175 0.166 169.009644 0.22 173.518494 0.236 173.521744 0.175 173.525269 0.311 173.527405 0.292 173.531754 0.181 175.990036 0.626 192.032028 0.105 193.016449 0.507 197.02861 0.129 204.986313 0.102 207.012909 0.286 211.991013 0.146 224.039536 0.545 239.001953 0.512 241.981781 1.555 251.050125 0.233 252.0345 0.375 259.007965 0.203 266.997009 0.347 286.019257 0.536 287.003296 3.137 404.041748 0.433 422.051758 6.597 END IONS BEGIN IONS TITLE=CCMSLIB00010130860 PEPMASS=422.051 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=MCE-DRUG NAME=CM-4620 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130860 SCANS=1136 83.028992 1.604 89.038437 0.255 106.064804 1.01 107.068108 0.989 109.044601 18.732 109.053825 0.315 137.039459 100.0 137.049927 1.567 137.058426 1.06 137.064148 0.814 137.071793 0.354 147.994766 0.586 149.708694 0.683 149.722916 0.271 165.021606 0.684 173.518494 0.371 173.527405 0.459 173.531754 0.284 175.990189 0.258 193.016708 0.494 224.040009 0.338 239.002106 0.389 241.981827 2.446 252.03508 0.331 259.007965 0.319 266.996979 0.546 286.019318 0.844 287.003357 4.935 404.041748 0.681 422.051758 10.378 END IONS BEGIN IONS TITLE=CCMSLIB00010130861 PEPMASS=422.051 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=MCE-DRUG NAME=CM-4620 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130861 SCANS=1137 83.028976 1.604 89.038437 0.255 106.064949 0.881 107.068207 0.989 109.044632 18.732 109.053825 0.315 137.039627 100.0 137.049545 1.567 137.064606 0.727 137.071793 0.354 147.994766 0.586 165.021606 0.684 173.518494 0.371 175.990189 0.258 193.016708 0.494 224.040009 0.338 239.002106 0.389 241.982056 2.177 252.03508 0.331 266.99762 0.32 286.019226 0.483 287.004028 0.93 END IONS BEGIN IONS TITLE=CCMSLIB00010130862 PEPMASS=422.051 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=MCE-DRUG NAME=CM-4620 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130862 SCANS=1138 106.064743 3.325 107.068054 4.244 137.039261 100.0 149.708694 3.58 149.722916 1.421 173.531754 1.489 287.001495 1.981 404.041748 3.571 422.051727 54.384998 END IONS BEGIN IONS TITLE=CCMSLIB00010130863 PEPMASS=422.051 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=MCE-DRUG NAME=CM-4620 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130863 SCANS=1139 83.029076 0.346 106.06472 1.149 107.068054 1.099 109.044426 3.837 137.039322 100.0 137.050446 1.338 137.058426 1.206 137.063736 0.926 173.527405 0.523 241.981613 2.785 259.007965 0.363 266.996613 0.621 286.019348 0.961 287.003357 5.617 422.052216 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010130864 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130864 SCANS=1140 91.054207 1.809 103.05394 1.932 127.035263 5.087 128.049438 1.649 146.059998 6.163 149.699402 1.028 149.705658 1.685 149.711685 2.518 149.715714 8.014 149.718552 1.712 149.723358 2.01 149.72937 1.409 149.735046 0.766 153.03476 1.988 155.030441 3.173 164.063309 2.464 173.51506 1.732 173.519943 3.169 173.523376 3.776 173.525299 3.955 173.528915 3.415 173.53363 1.859 176.050827 2.378 177.032333 100.0 178.066391 23.475 218.061142 2.218 219.057526 2.255 224.072235 1.681 234.056732 4.183 239.067886 2.427 278.09903 4.211 529.155151 10.999 END IONS BEGIN IONS TITLE=CCMSLIB00010130865 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130865 SCANS=1141 91.054207 1.809 103.05394 1.932 127.035263 5.087 128.049438 1.649 146.059998 6.163 153.03476 1.988 155.030441 3.173 164.063309 2.464 173.51506 1.732 173.519547 3.169 173.523758 3.776 173.52594 3.955 173.528915 3.415 173.53363 1.859 176.050827 2.378 177.032333 100.0 178.066391 23.475 218.061142 2.218 219.057526 2.255 224.072235 1.681 234.056732 4.183 239.067886 2.427 278.09903 4.211 529.155518 10.999 END IONS BEGIN IONS TITLE=CCMSLIB00010130866 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130866 SCANS=1142 91.054207 1.809 103.05394 1.932 127.035263 5.087 128.049438 1.649 146.059998 6.163 153.03476 1.988 155.030441 3.173 164.063309 2.464 173.523758 3.776 173.52594 3.955 176.050827 2.378 177.032333 100.0 178.066391 23.475 218.061142 2.218 219.057526 2.255 224.072235 1.681 234.056732 4.183 239.067886 2.427 278.09903 4.211 END IONS BEGIN IONS TITLE=CCMSLIB00010130867 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130867 SCANS=1143 173.51506 15.749 173.528915 31.046 173.53363 16.902 529.155212 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130869 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130869 SCANS=1145 173.52594 35.601002 177.032272 100.0 178.065781 18.171 END IONS BEGIN IONS TITLE=CCMSLIB00010130870 PEPMASS=632.218 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=MCE-DRUG NAME=Elagolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 INCHIAUX=HEAUOKZIVMZVQL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130870 SCANS=1146 173.51506 84.226997 173.53363 90.392998 529.156677 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130871 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130871 SCANS=1147 41.026062 0.584 42.033802 2.054 43.04158 1.094 52.018204 0.378 53.02602 0.925 53.038563 0.573 54.033836 0.721 54.046391 0.554 55.054157 3.817 56.049389 8.495 57.013508 13.125 57.057163 0.886 58.028721 1.919 59.029148 1.747 61.007305 0.431 63.022892 1.2 64.018196 0.464 65.038452 1.14 66.04628 1.429 67.041504 1.406 67.0541 9.419 68.013031 5.842 68.049355 3.948 68.997047 1.476 69.057121 5.223 70.028679 0.565 70.064987 6.951 79.041565 0.63 79.054176 1.228 80.049377 4.334 81.013458 4.506 81.020874 0.697 81.04467 2.809 81.057152 1.764 82.008736 0.825 82.02858 4.459 82.065002 11.819 83.029091 5.016 83.072807 7.632 84.08065 39.417999 84.08622 0.846 87.022865 0.834 88.018105 2.086 92.049431 0.441 93.044632 0.768 94.028687 0.422 94.052505 0.895 94.065048 0.863 95.049042 0.547 96.044296 0.356 97.039612 0.799 97.044754 1.698 98.04731 1.883 99.031326 0.412 99.091621 1.741 104.049454 0.86 105.057198 1.26 106.028717 0.481 106.052444 0.604 106.065071 1.134 107.027016 0.363 107.029083 34.873001 107.031349 0.362 107.060287 1.307 108.024338 1.941 108.031754 0.397 108.036964 0.66 108.044235 1.349 108.080627 2.695 109.039619 1.223 109.044731 1.26 109.075989 0.512 110.034882 0.927 110.059906 1.115 113.039696 0.429 114.033775 0.699 121.03949 2.712 121.075958 5.253 122.047318 1.184 122.08374 2.534 125.034668 0.752 125.070808 0.862 125.107262 1.083 126.034912 0.842 126.042259 6.121 132.044403 0.343 133.0448 1.834 133.0522 2.491 134.039978 100.0 134.049271 1.365 134.05928 1.668 135.047821 0.854 135.055267 1.464 136.055695 0.572 140.057938 3.827 141.053314 1.284 142.06105 1.402 147.018814 0.411 148.055725 1.125 149.050797 0.983 149.063477 2.473 149.070923 3.95 149.094482 0.429 149.701141 0.333 149.705154 1.052 149.709122 0.7 149.713928 1.612 149.716202 2.131 149.720291 3.205 149.723724 0.626 149.725769 0.618 149.731339 0.434 150.07872 4.547 151.066513 4.08 151.086578 27.408001 152.045013 0.401 152.050568 64.739998 152.070602 2.832 152.081833 3.119 154.060791 1.981 154.073914 1.287 155.068695 1.174 156.076691 4.3 157.0448 0.571 158.03215 0.447 158.040009 1.006 160.050568 0.538 160.05571 0.731 161.03447 0.36 162.071335 1.108 163.066635 7.783 164.057953 2.659 165.053146 1.107 165.065826 0.424 165.102066 1.494 166.061111 1.54 167.069077 3.613 168.076965 2.614 169.09726 6.298 172.055634 0.481 173.051117 1.013 173.523361 0.964 173.525848 0.935 173.531143 0.712 174.035217 0.568 175.050278 0.455 175.066742 2.723 177.046127 2.332 177.066071 3.618 178.061081 3.393 178.074432 1.506 178.097824 2.678 179.068909 3.131 179.081985 2.237 179.105225 0.507 180.076981 1.964 181.084717 1.119 182.092468 0.932 182.128891 2.028 185.063461 0.472 187.066666 2.833 188.074524 0.441 188.086929 0.83 189.082397 1.438 190.074417 1.127 190.077271 4.676 192.076904 10.716 194.092545 13.213 195.100327 2.296 199.066559 0.505 200.074554 0.344 200.08696 0.784 201.046219 2.067 206.092667 14.121 207.100357 33.687 208.108231 9.197 213.08252 1.243 214.077805 2.319 215.060989 1.001 215.097916 0.698 216.105835 0.504 217.077408 0.627 217.113983 2.624 224.12738 0.756 230.0728 1.058 241.113586 0.906 242.072647 2.518 254.072571 0.56 256.08844 1.618 256.124542 1.203 260.119568 0.675 268.088409 0.34 275.094604 1.462 283.13501 0.916 284.119629 40.348999 287.094147 7.861 299.093231 1.974 301.146088 8.253 313.109375 4.043 315.160522 0.673 341.140747 90.856003 358.167328 58.785 358.219971 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010130872 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130872 SCANS=1148 42.03376 2.054 43.041531 1.094 55.054081 3.817 56.049355 8.495 57.057163 0.886 65.03833 0.911 66.046234 1.429 67.041283 0.807 67.05407 9.419 68.013016 0.865 68.049248 3.081 69.057121 5.223 70.064926 6.951 80.049347 2.483 81.057053 1.509 82.028526 4.459 82.064934 11.819 83.072792 7.632 84.080635 39.417999 84.08622 0.846 98.047226 1.883 99.091621 1.741 105.057167 1.247 106.065048 1.134 107.028999 7.632 108.044144 0.86 108.080582 2.695 110.059853 1.115 121.039452 2.712 121.075989 2.698 122.047256 1.184 122.08371 2.534 125.034668 0.752 125.070808 0.862 125.107262 1.083 126.042244 6.121 133.052185 2.491 134.039963 100.0 134.049271 1.365 134.058838 1.668 135.055267 1.409 140.057938 3.827 141.05336 1.284 142.06105 1.402 149.050797 0.983 149.070892 3.95 149.705154 1.052 149.720566 3.205 150.078735 4.547 151.066345 2.807 151.086594 12.243 152.050552 64.739998 152.070862 0.9 152.081818 1.017 154.06073 1.981 154.073914 1.287 155.068695 1.174 156.076691 4.3 162.071304 1.108 163.066635 7.783 164.057892 2.659 165.053146 1.107 165.102066 1.494 166.061111 1.54 167.069077 3.613 168.076965 2.614 169.09726 6.298 173.526382 0.935 173.531143 0.712 175.066772 2.723 177.046188 2.332 177.066101 3.618 178.06102 3.393 178.074829 1.506 178.097946 2.678 179.068848 3.131 179.082184 2.237 180.077011 1.964 181.084717 1.119 182.092468 0.932 182.128891 2.028 187.066727 2.155 188.086853 0.83 189.082443 1.438 190.074982 1.127 190.077271 4.676 192.076981 10.716 194.09256 13.213 195.100327 2.296 201.046387 2.067 206.092773 14.121 207.100433 29.393 208.108292 5.375 213.082581 1.243 214.07785 2.319 215.060699 1.001 217.114105 2.624 224.12738 0.756 230.073044 1.058 242.072754 2.518 256.088745 1.618 256.124878 0.845 260.119568 0.675 275.094604 1.462 283.134277 0.715 284.119812 22.563 287.094177 7.861 299.093231 1.974 301.146088 8.253 313.109375 4.043 315.160522 0.673 341.140869 90.856003 358.167328 58.785 358.219971 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010130873 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130873 SCANS=1149 42.03376 2.054 43.041531 1.094 55.054081 3.817 56.049355 8.495 57.057163 0.886 65.03833 0.911 66.046234 1.429 67.041283 0.807 67.054024 9.419 68.013016 0.865 68.049248 3.081 69.057098 5.223 70.064926 6.951 80.049347 2.483 81.057053 1.509 82.028526 4.459 82.064911 11.819 83.072746 7.632 84.080574 39.417999 84.08622 0.846 98.047226 1.883 105.057167 1.247 106.065048 1.134 107.028999 7.632 108.044144 0.86 108.080521 2.695 110.059853 1.115 121.039452 2.712 121.075989 2.698 122.047256 1.184 122.08371 2.534 125.034668 0.752 125.070808 0.862 126.042244 6.121 133.052185 2.491 134.039948 100.0 134.049271 1.365 134.058838 1.668 135.055267 1.409 140.057938 3.827 141.05336 1.284 142.06105 1.402 149.050797 0.983 149.070892 3.95 150.078735 4.547 151.066422 2.807 151.086609 10.171 152.050552 64.739998 154.06073 1.981 154.073914 1.287 155.068695 1.174 156.076721 4.3 162.071304 1.108 163.066635 7.783 164.057892 2.659 165.053146 1.107 165.102066 1.494 166.061111 1.54 167.069077 3.613 168.076965 2.614 173.526382 0.935 173.531784 0.712 175.066772 2.723 177.046188 2.332 177.066132 3.618 178.06102 3.393 178.074829 1.506 178.097946 2.678 179.068848 3.131 179.082184 2.237 180.077011 1.964 181.084869 0.995 182.092468 0.932 187.066727 2.155 188.086853 0.83 189.082443 1.438 190.074982 1.127 192.07695 10.716 194.092621 13.213 195.100525 1.123 201.046387 2.067 206.092819 14.121 207.100586 9.912 208.108429 2.08 213.082581 1.243 214.07785 2.319 215.060699 1.001 217.11441 1.917 230.073044 1.058 242.072815 1.822 256.088898 1.618 256.124878 0.845 284.12027 3.607 END IONS BEGIN IONS TITLE=CCMSLIB00010130874 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130874 SCANS=1150 67.054192 3.97 69.057243 1.215 82.065163 1.163 83.072876 5.434 84.080719 33.088001 99.091599 1.916 108.080765 0.959 125.107262 1.192 134.040085 17.326 151.066193 1.407 151.086624 13.475 152.050583 16.674 152.070862 0.99 152.081818 1.119 156.076553 0.781 169.09726 6.932 177.066025 1.776 181.084579 1.231 182.12886 2.232 190.077179 5.147 192.077423 0.795 194.092514 9.776 195.100235 2.527 206.092667 5.852 207.100388 32.351002 208.108246 5.916 217.113876 2.888 224.12738 0.832 242.072708 2.772 256.08847 0.857 260.119568 0.743 275.094604 1.609 283.134277 0.787 284.11969 24.834 287.094116 8.652 299.093231 2.172 301.145996 9.084 313.109558 4.449 315.160522 0.74 341.140778 100.0 358.167053 31.799999 358.219971 0.778 END IONS BEGIN IONS TITLE=CCMSLIB00010130875 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130875 SCANS=1151 67.054031 1.203 83.072708 1.134 84.080612 11.641 99.091682 1.261 134.039978 2.307 149.705154 1.789 149.720566 5.451 151.086502 6.854 152.050476 2.801 169.09726 9.16 173.530487 1.166 182.128922 2.174 190.077438 4.905 194.09227 2.727 207.100464 5.716 208.108246 1.698 284.120087 5.103 287.094757 1.7 301.146332 5.468 313.108612 1.583 341.141083 57.841999 358.16745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130876 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130876 SCANS=1152 42.03376 2.054 43.041531 1.094 55.054081 3.817 56.049343 8.495 57.057163 0.886 65.03833 0.911 66.046234 1.429 67.041283 0.807 67.054024 9.419 68.013016 0.865 68.049248 3.081 69.057098 5.223 70.064926 6.951 80.049347 2.483 81.057053 1.509 82.028526 4.459 82.064888 11.819 83.072746 7.632 84.080574 39.417999 84.08622 0.846 98.047226 1.883 105.057167 1.247 106.065048 1.134 107.028999 7.632 108.044144 0.86 108.080521 2.695 110.059853 1.115 121.039452 2.712 121.075989 2.698 122.047256 1.184 122.08371 2.534 125.034668 0.752 125.070808 0.862 126.042244 6.121 133.052185 2.491 134.039948 100.0 134.049271 1.365 134.058838 1.668 135.055267 1.409 140.057938 3.827 141.05336 1.284 142.06105 1.402 149.050797 0.983 149.070892 3.95 150.078735 4.547 151.066422 2.807 151.086609 10.171 152.050552 64.739998 154.06073 1.981 154.073914 1.287 155.068695 1.174 156.076721 4.3 162.071304 1.108 163.066635 7.783 164.057892 2.659 165.053146 1.107 165.102066 1.494 166.061111 1.54 167.069077 3.613 168.076965 2.614 173.526382 0.935 175.066772 2.723 177.046188 2.332 177.066132 3.618 178.06102 3.393 178.074829 1.506 178.097946 2.678 179.068848 3.131 179.082184 2.237 180.077011 1.964 181.084869 0.995 182.092468 0.932 187.066727 2.155 188.086853 0.83 189.082443 1.438 190.074982 1.127 192.07695 10.716 194.092636 13.213 195.100525 1.123 201.046387 2.067 206.092819 14.121 207.100586 9.912 208.108429 2.08 213.082581 1.243 214.07785 2.319 215.060699 1.001 217.11441 1.917 230.073044 1.058 242.072815 1.822 256.088898 1.618 256.124878 0.845 284.12027 3.607 END IONS BEGIN IONS TITLE=CCMSLIB00010130877 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130877 SCANS=1153 67.054192 3.97 69.057243 1.215 82.065163 1.163 83.072876 5.434 84.080727 33.088001 99.091599 1.916 108.080765 0.959 125.107262 1.192 134.040085 17.326 151.066193 1.407 151.086609 13.475 152.050583 16.674 152.070862 0.99 152.081818 1.119 156.076553 0.781 169.09726 6.932 177.066025 1.776 181.084579 1.231 182.12886 2.232 190.077179 5.147 192.077423 0.795 194.092514 9.776 195.100235 2.527 206.092667 5.852 207.100372 32.351002 208.108246 5.916 217.113876 2.888 224.12738 0.832 242.072708 2.772 256.08847 0.857 260.119568 0.743 275.094604 1.609 283.134277 0.787 284.11969 24.834 287.094116 8.652 299.093231 2.172 301.145996 9.084 313.109558 4.449 315.160522 0.74 341.140747 100.0 358.167023 31.799999 358.219971 0.778 END IONS BEGIN IONS TITLE=CCMSLIB00010130878 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130878 SCANS=1154 67.054031 1.203 83.072708 1.134 84.080612 11.641 99.091682 1.261 134.039978 2.307 151.086502 6.854 152.050476 2.801 169.09726 9.16 182.128922 2.174 190.077438 4.905 194.09227 2.727 207.100464 5.716 208.108246 1.698 284.120087 5.103 287.094757 1.7 301.146332 5.468 313.108612 1.583 341.141052 57.841999 358.167389 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130879 PEPMASS=444.192 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=MCE-DRUG NAME=Lucitanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc2c1ccc(Oc1ccnc3cc(OCC4(N)CC4)c(OC)cc13)c2 INCHI=InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30) INCHIAUX=CUDVHEFYRIWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130879 SCANS=1155 41.680161 1.428 41.681965 2.17 42.03389 0.554 58.028732 2.235 70.065048 1.821 93.786446 0.278 115.054199 0.636 120.044281 0.223 128.062103 0.454 129.069824 0.609 132.044388 0.354 141.057388 0.224 143.04921 0.201 145.064774 0.224 146.060059 0.316 148.039246 0.87 149.047256 0.153 149.708908 0.209 149.711502 0.263 149.713181 0.624 149.715668 1.099 149.718613 0.537 149.721954 0.156 149.724091 0.202 149.738571 0.153 150.046524 0.156 152.062027 0.173 153.033524 0.523 154.065094 0.192 155.049118 0.204 155.073074 0.174 156.080795 2.72 160.039383 0.37 161.038559 0.196 161.047226 0.236 162.05513 0.572 163.05423 0.59 165.069977 0.227 166.065323 0.263 169.052353 0.233 173.52124 0.575 173.523651 0.618 173.526352 0.567 174.046295 0.187 175.062943 2.637 176.034363 1.018 176.062363 0.202 177.042221 1.621 178.05014 1.136 183.067917 0.485 184.075821 3.291 185.038635 0.427 186.046494 0.467 187.054276 3.343 187.059113 0.15 188.034348 0.222 188.049606 0.401 188.062042 0.828 189.069916 4.8 190.050064 0.75 190.065186 0.781 190.07785 0.283 191.085526 0.19 192.065689 3.083 198.046448 0.694 199.054306 0.3 200.062256 0.43 200.070496 0.207 201.069992 0.258 202.077835 0.213 212.049438 0.323 212.070892 2.548 213.057083 0.161 213.069977 0.292 214.065323 2.732 215.073135 1.617 216.080933 3.139 217.064896 0.192 217.088821 1.019 218.072617 0.37 218.096542 0.207 219.080734 0.28 225.057556 0.35 226.065292 0.182 227.073181 0.992 228.080978 1.263 229.088837 0.19 230.096619 0.213 238.065247 0.285 240.081039 0.799 241.088776 0.991 242.060211 0.19 242.083817 0.265 242.09671 0.512 243.067993 1.948 244.075851 6.124 245.060028 0.149 245.08371 2.942 246.091492 2.064 247.099243 0.402 248.070724 0.235 251.0728 0.144 256.075745 0.494 257.083557 0.575 258.091583 0.61 259.099548 0.206 260.070282 0.193 260.1073 0.206 271.062714 0.148 272.070892 1.253 273.078827 6.042 274.086609 2.151 275.094391 0.789 276.065826 0.268 284.070801 0.37 285.078827 0.519 286.086884 0.499 287.094299 0.165 288.102478 3.527 289.110046 0.346 290.117371 0.632 299.05777 0.287 300.065765 3.705 301.073761 8.782 302.081451 6.523 303.088989 3.1 303.113098 4.228 303.116852 2.096 304.060669 0.435 304.12085 0.154 305.068848 0.258 312.066071 0.169 314.104889 0.197 315.089661 0.174 315.113007 0.171 315.117371 0.359 316.097076 2.788 317.104401 0.501 318.076233 0.661 318.11203 0.622 327.076752 0.183 328.060669 3.049 329.068756 0.429 330.076324 1.327 331.10791 1.351 332.054932 0.32 332.115662 1.888 333.063354 0.228 343.107941 2.076 344.091858 0.441 345.08725 0.808 347.13916 0.604 359.063873 0.361 359.1026 22.495001 360.110291 0.411 375.02179 0.684 375.044312 0.491 375.105927 0.269 375.122711 0.366 375.134033 100.0 375.162292 0.287 375.223724 0.569 375.245728 0.749 376.137848 0.446 444.192047 2.852 END IONS BEGIN IONS TITLE=CCMSLIB00010130880 PEPMASS=444.192 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=MCE-DRUG NAME=Lucitanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc2c1ccc(Oc1ccnc3cc(OCC4(N)CC4)c(OC)cc13)c2 INCHI=InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30) INCHIAUX=CUDVHEFYRIWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130880 SCANS=1156 41.680161 1.428 41.682178 2.17 42.03389 0.554 58.02879 0.733 70.065048 1.821 93.786446 0.278 156.080811 0.481 162.055344 0.477 173.521118 0.575 173.526871 0.567 175.062973 2.357 177.042465 0.604 178.050247 1.136 183.067917 0.485 184.075912 1.17 190.050339 0.458 192.065903 2.605 212.071014 2.548 245.083862 1.406 246.091705 0.875 258.09201 0.549 272.071625 0.368 273.079193 5.515 274.087097 1.039 275.094269 0.789 286.087311 0.499 288.102631 3.527 289.110046 0.346 290.117096 0.632 300.066376 0.924 301.074158 8.782 302.081726 3.656 303.088562 3.1 303.116852 2.096 315.117371 0.359 316.09726 2.788 317.103882 0.501 318.111328 0.622 328.061127 2.007 329.069122 0.429 330.076569 1.327 331.108612 0.649 332.115631 1.888 343.108246 2.076 344.091644 0.441 345.087524 0.808 347.139465 0.604 359.063873 0.361 359.102966 22.495001 360.110077 0.411 375.02179 0.684 375.044312 0.491 375.134094 100.0 375.223724 0.569 375.245728 0.749 376.137848 0.446 444.192047 2.852 END IONS BEGIN IONS TITLE=CCMSLIB00010130881 PEPMASS=444.192 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=MCE-DRUG NAME=Lucitanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc2c1ccc(Oc1ccnc3cc(OCC4(N)CC4)c(OC)cc13)c2 INCHI=InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30) INCHIAUX=CUDVHEFYRIWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130881 SCANS=1157 41.68047 2.23 42.03389 2.347 58.02879 3.104 70.065132 7.706 156.080811 2.036 162.055344 2.018 173.526871 2.401 175.062973 9.976 177.042465 2.558 178.050247 4.809 183.067917 2.052 184.075912 4.953 190.050339 1.938 192.065903 11.024 212.071014 10.786 245.083862 5.95 246.091705 3.702 258.09201 2.323 272.071625 1.557 273.079193 23.343 274.087097 4.399 275.094269 3.339 286.087311 2.11 288.102631 14.927 289.110046 1.464 290.117096 2.675 300.066376 3.911 301.074158 37.169998 302.081726 15.475 303.088562 13.123 303.116852 8.873 315.117371 1.52 316.09726 11.802 317.103882 2.119 318.111328 2.631 328.061127 8.496 329.069122 1.815 330.076569 5.618 331.108612 2.746 332.115631 7.991 343.108246 8.788 344.091644 1.867 345.087524 3.421 347.139465 2.556 359.063873 1.528 359.102966 95.213997 360.110077 1.742 375.134674 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130882 PEPMASS=444.192 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=MCE-DRUG NAME=Lucitanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc2c1ccc(Oc1ccnc3cc(OCC4(N)CC4)c(OC)cc13)c2 INCHI=InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30) INCHIAUX=CUDVHEFYRIWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130882 SCANS=1158 41.680161 1.428 41.682434 2.17 70.064819 0.675 93.786446 0.278 173.521118 0.575 375.02179 0.684 375.044312 0.491 375.134003 100.0 375.223724 0.569 375.245544 0.749 376.136475 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010130883 PEPMASS=444.192 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=MCE-DRUG NAME=Lucitanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc2c1ccc(Oc1ccnc3cc(OCC4(N)CC4)c(OC)cc13)c2 INCHI=InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30) INCHIAUX=CUDVHEFYRIWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130883 SCANS=1159 41.680161 1.417 41.682419 2.157 375.134033 100.0 375.246002 0.689 376.138824 0.666 444.192047 4.263 END IONS BEGIN IONS TITLE=CCMSLIB00010130884 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130884 SCANS=1160 41.038647 11.986 42.033894 5.979 43.017899 9.991 43.054295 3.658 44.013142 2.999 44.049496 1.121 45.033543 55.236 51.022968 8.936 52.030796 1.168 53.038631 1.488 55.017872 3.703 55.054237 12.043 56.049496 2.795 57.057308 4.313 57.069874 1.435 58.028751 9.568 59.049118 1.378 65.038559 18.426001 66.046379 40.117001 67.054192 12.614 68.049438 4.306 69.033478 18.629 69.069824 32.182999 70.065086 4.11 71.049088 9.201 72.080727 91.183998 73.064735 73.804001 75.044075 1.003 77.038551 7.883 78.046371 4.523 79.017784 1.141 79.054192 9.825 80.049423 1.808 81.069832 6.776 82.065109 2.88 83.085464 4.073 84.04435 1.634 84.08075 2.399 88.075661 1.013 90.046402 1.135 91.054207 10.577 93.03344 1.202 93.069862 4.306 94.041283 57.681 94.065117 1.293 95.04911 8.366 95.085449 5.437 96.080711 0.92 97.064743 21.264999 98.096397 2.447 100.07563 72.021004 101.059685 3.07 103.054283 1.051 105.033463 3.02 105.044685 1.22 105.069855 2.489 106.041283 1.161 107.049103 12.689 107.085503 4.609 108.056946 1.232 108.080727 1.523 109.064758 9.872 109.101135 5.859 110.096367 1.594 112.112045 14.151 113.096001 1.418 115.054214 2.961 117.06987 12.857 117.102135 39.369999 119.049164 1.628 119.08551 4.482 121.064743 10.39 121.101151 3.529 122.036186 35.814999 122.096413 1.354 123.044029 9.012 123.080383 4.279 124.112076 5.263 126.091263 8.667 129.069824 3.124 131.049088 3.135 131.085556 1.508 133.064789 1.722 134.072708 1.038 135.044037 30.275999 135.080444 6.607 136.051895 25.608999 136.112061 3.208 137.059692 98.038002 137.062103 1.412 138.067535 5.297 138.091385 1.828 138.127686 5.55 139.075363 3.447 140.106995 27.799999 143.049057 1.54 143.08548 1.85 144.101929 1.853 145.064758 7.17 145.101151 1.525 146.072662 0.78 147.080414 4.188 148.088242 2.415 149.059753 6.559 149.096054 5.519 149.700485 1.072 149.70723 1.811 149.711533 1.673 149.713364 1.857 149.716064 7.378 149.718353 2.576 149.72081 2.317 149.728165 1.184 151.075333 28.327999 152.061951 0.938 152.106918 2.209 152.143326 3.427 153.069885 1.122 154.122574 17.423 155.085632 1.075 157.064804 5.385 157.101257 0.874 158.072647 0.974 158.117569 1.827 159.08049 4.25 160.05191 0.921 161.059814 1.54 161.096115 1.247 162.067551 2.307 163.075378 31.349001 164.083328 3.443 164.107162 6.073 165.069992 2.118 165.091187 1.467 166.122772 3.654 170.117706 1.208 171.080627 4.476 172.08844 0.934 173.059875 0.889 173.096268 3.364 173.515472 2.444 173.521286 3.713 173.5242 4.031 173.52684 3.645 174.06749 1.645 175.075546 13.557 176.06221 1.43 176.083344 1.256 177.070007 1.09 177.09111 80.397003 178.077805 5.701 179.085464 1.304 179.106796 14.908 179.130569 0.841 180.138443 3.763 180.17482 3.013 181.064835 2.313 183.080612 1.579 185.096146 3.257 185.132568 0.915 187.075546 11.176 187.111832 1.035 188.08316 1.4 189.091141 11.98 190.098984 2.46 191.106674 3.685 194.072876 1.044 194.190323 76.575996 195.10199 1.186 197.096191 2.563 198.103851 1.229 199.075394 0.843 199.111649 1.695 200.083496 1.295 201.091309 5.535 202.09903 1.826 203.106995 7.569 205.122421 5.293 208.169754 24.865 209.096161 1.468 209.117432 100.0 210.067688 0.957 210.103653 1.019 211.111938 1.443 212.119598 0.934 213.091263 3.012 213.127502 5.067 214.098679 0.871 215.10701 7.404 217.122635 4.826 219.138214 1.88 222.185471 80.957001 225.127533 0.849 226.180359 6.368 227.106949 3.738 227.143326 1.022 229.122681 9.953 230.130478 1.417 231.138199 2.413 233.1539 1.262 234.149902 2.277 235.132874 1.263 241.122421 1.04 242.15416 3.157 243.138214 4.921 244.146088 2.62 245.1539 6.981 253.122406 1.416 254.166962 1.835 255.138 1.196 257.153748 4.175 259.133057 3.326 259.169556 2.524 261.148621 2.318 262.180542 2.18 269.154175 1.567 271.169373 1.224 273.149109 1.512 277.179901 0.881 285.148865 5.057 285.185699 5.63 291.195404 0.938 301.179871 1.145 309.185211 1.52 317.211609 3.979 331.190643 0.953 334.237671 1.59 346.237732 2.468 401.267883 1.787 401.2724 2.796 418.296783 11.459 419.280304 2.226 436.307281 23.92 500.341431 1.848 534.390442 7.25 552.402527 9.647 END IONS BEGIN IONS TITLE=CCMSLIB00010130885 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130885 SCANS=1161 45.033409 20.087999 55.054123 6.599 69.069649 14.854 71.048943 6.524 72.080574 23.271 73.064598 36.021999 93.069786 4.741 95.085121 3.888 97.064598 15.092 100.075508 77.528 107.049042 5.504 109.064613 6.083 117.069923 7.791 117.102119 100.0 119.085632 4.007 121.064461 5.985 124.112045 4.603 126.09108 4.212 135.043915 13.971 135.080414 5.054 136.052094 11.833 137.059662 37.537998 138.12764 9.456 139.075439 5.993 140.107025 9.07 145.064438 4.889 149.059921 5.797 149.0961 5.953 151.075302 23.194 154.122513 12.028 163.075409 26.806 173.515472 6.207 173.520279 9.43 173.527161 9.258 175.075638 7.175 177.091217 33.112999 179.106949 10.736 187.07579 6.476 189.0914 6.73 201.091675 4.297 203.107468 6.775 208.1698 15.338 209.11763 36.403 213.127213 4.341 215.10759 4.788 222.185776 43.223999 229.123276 5.981 234.149902 5.784 244.146164 4.785 245.154297 5.206 285.186371 5.346 317.211792 10.107 346.237732 6.269 401.267883 4.539 401.2724 7.102 418.296783 29.106001 419.280304 5.655 436.307281 60.757999 500.341431 4.693 534.390442 18.415001 552.402527 24.504 END IONS BEGIN IONS TITLE=CCMSLIB00010130886 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130886 SCANS=1162 45.033413 25.910999 55.054123 8.512 69.069649 19.159 71.048943 8.415 72.080574 30.016001 73.064583 46.464001 93.069786 6.116 95.085121 5.015 97.064598 19.466999 100.075493 100.0 107.049042 7.1 109.064613 7.847 117.069923 10.049 117.102158 20.927 119.085632 5.168 121.064461 7.72 124.112045 5.937 126.09108 5.433 135.043915 18.021 135.080414 6.519 136.052094 15.262 137.059662 48.418999 138.12764 12.197 139.075439 7.73 140.107117 11.7 145.064438 6.306 149.059921 7.478 149.0961 7.678 151.075302 29.917 154.122421 15.515 163.075409 34.576 173.520569 11.174 175.075638 9.255 177.091248 42.710999 179.106949 13.848 187.07579 8.353 189.0914 8.681 201.091675 5.542 203.107468 8.739 208.170059 19.784 209.117645 42.691002 213.127213 5.6 215.10759 6.176 222.186005 14.182 229.123276 7.715 244.146164 6.172 END IONS BEGIN IONS TITLE=CCMSLIB00010130887 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130887 SCANS=1163 45.03339 4.205 73.064621 17.000999 100.075539 36.403999 117.102135 100.0 140.106918 6.773 154.122757 4.354 173.519989 9.43 173.527161 9.258 177.091095 9.482 208.168945 4.611 209.11763 36.403 222.185822 43.223999 234.149902 5.784 245.154297 5.206 285.186371 5.346 317.211792 10.107 346.237732 6.269 401.267883 4.539 401.2724 7.102 418.296783 29.106001 419.280304 5.655 436.30722 28.146 500.341431 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010130888 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130888 SCANS=1164 100.075447 9.794 117.102074 76.93 173.515472 10.216 173.520325 14.483 222.184875 8.644 418.296783 25.545 436.307281 100.0 534.390442 30.309 552.402527 40.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010130889 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130889 SCANS=1165 45.033409 25.910999 55.054146 8.512 69.069672 19.159 71.048943 8.415 72.080589 30.016001 73.064606 46.464001 93.069786 6.116 95.085121 5.015 97.064606 16.191999 100.075546 100.0 107.049118 7.076 109.06456 7.847 117.069847 10.049 117.102203 19.974001 119.085632 5.168 121.064468 7.72 124.112045 5.937 126.09108 5.433 135.043839 18.021 135.080414 6.519 136.052063 15.262 137.059708 41.744999 138.127563 11.481 140.107224 11.7 149.059921 7.478 149.0961 7.678 151.075348 29.917 154.12262 14.013 163.07547 34.407001 175.07579 8.723 177.091324 42.710999 179.107025 13.848 187.076141 5.156 189.091736 7.58 201.091675 5.542 203.107468 8.739 208.169952 19.784 209.117691 42.691002 213.127213 5.6 215.10759 6.176 222.18631 14.182 229.123276 7.715 244.146164 6.172 END IONS BEGIN IONS TITLE=CCMSLIB00010130890 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130890 SCANS=1166 45.03339 4.205 73.064667 17.000999 100.075623 36.403999 117.102188 100.0 140.107162 6.773 154.122757 4.354 173.519989 9.43 177.091415 9.482 208.168945 4.611 209.117783 36.403 222.185944 43.223999 234.149902 5.784 245.154297 5.206 285.186371 5.346 317.211792 10.107 346.237732 6.269 401.2724 7.102 418.29718 29.106001 419.279144 5.597 436.307556 28.146 500.341431 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010130891 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130891 SCANS=1167 100.075447 9.794 117.102127 76.93 173.515472 10.216 222.184875 8.644 418.297028 25.545 436.307465 100.0 534.391052 30.309 552.402527 40.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010130892 PEPMASS=268.133 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=MCE-DRUG NAME=DIHYDREXIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1 INCHIAUX=BGOQGUHWXBGXJW-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130892 SCANS=1168 41.038708 0.253 46.994946 1.6 51.022976 1.899 55.017792 2.642 61.010445 0.969 62.015129 0.384 62.018421 7.218 63.022923 2.555 65.038589 19.683001 67.054138 1.442 77.038521 0.644 79.021141 1.785 89.038582 0.916 90.046432 3.194 91.054214 49.433998 91.056824 0.755 91.06115 0.518 95.049057 3.705 103.054054 0.795 105.033501 1.421 105.069908 2.362 115.054283 0.861 116.049538 0.351 117.057304 12.46 118.06514 54.299999 118.070099 0.425 122.015068 0.352 123.044044 34.431 123.052269 0.538 126.046471 0.455 127.054329 0.993 128.062088 1.082 129.069794 1.27 131.04924 0.633 141.069962 3.296 144.080612 0.606 145.064896 1.543 146.096558 4.393 147.023163 0.249 149.710876 0.255 149.713272 0.979 149.716751 0.981 149.719162 0.698 149.72084 0.343 150.046509 0.616 152.062103 0.574 155.060486 0.958 163.054352 1.136 164.062164 0.522 165.070068 4.38 166.07785 0.752 167.085938 0.732 169.064896 0.506 173.059921 1.742 173.520569 0.46 173.522491 0.46 173.524338 0.601 173.529266 0.509 174.046661 0.767 176.062271 1.516 177.07016 0.998 178.077942 6.666 178.958511 0.513 179.085739 2.259 179.965836 1.033 181.101517 1.084 185.038681 0.343 186.046463 0.269 187.054398 1.873 188.062256 2.275 189.070053 29.83 189.075317 0.238 189.950226 0.828 190.077911 41.049999 191.085815 1.694 195.080536 0.92 197.038803 0.331 198.04657 1.803 199.054443 0.975 200.062256 5.952 201.070145 1.549 202.077988 11.636 203.085861 25.379 204.093704 14.893 205.065002 0.348 205.101456 70.457001 205.112549 0.548 207.960846 5.201 208.089081 0.56 210.068192 2.193 211.054459 1.327 212.062317 0.732 213.07016 7.89 214.078033 1.413 215.085876 18.573 218.073166 7.839 219.08075 0.356 223.075943 2.209 223.112183 0.593 231.081024 1.708 232.088715 0.938 233.082504 0.495 233.096512 75.772003 233.10997 0.448 234.104401 0.271 235.075043 0.535 236.083862 2.948 249.091949 0.764 251.107101 67.783997 268.06601 0.647 268.133636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130893 PEPMASS=268.133 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=MCE-DRUG NAME=DIHYDREXIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1 INCHIAUX=BGOQGUHWXBGXJW-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130893 SCANS=1169 46.994946 1.6 55.017746 2.642 61.010445 0.969 62.018421 7.218 65.038422 1.027 67.054085 1.442 77.038521 0.644 79.021141 1.785 91.054153 35.381001 91.06115 0.518 95.048988 3.705 103.053955 0.795 105.033493 1.421 105.069908 2.362 115.054298 0.861 118.065125 40.839001 123.044029 34.431 123.052269 0.538 129.069794 1.27 131.04924 0.633 141.069977 3.296 144.080612 0.606 145.065002 1.349 146.096558 4.393 165.070099 4.38 166.077881 0.752 167.086105 0.732 173.059937 1.742 173.520569 0.46 173.525116 0.566 173.529266 0.509 177.070114 0.998 178.07811 3.007 178.958511 0.513 179.085754 2.259 179.965836 1.033 181.101593 1.084 189.07019 5.878 189.950226 0.828 190.078018 41.049999 191.085953 1.694 195.080551 0.92 202.078201 7.98 203.085983 25.379 204.093842 14.893 205.101654 44.273998 207.960846 5.201 208.089081 0.56 210.068329 2.193 215.086136 18.302 218.073257 7.839 223.076065 2.209 223.112122 0.593 231.08107 1.708 232.088715 0.938 233.096725 52.251999 235.0746 0.535 236.084015 2.948 249.091949 0.764 251.107101 67.783997 268.06601 0.647 268.133636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130894 PEPMASS=268.133 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=MCE-DRUG NAME=DIHYDREXIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1 INCHIAUX=BGOQGUHWXBGXJW-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130894 SCANS=1170 46.994946 3.898 55.017727 6.437 61.010445 2.36 62.018353 16.872999 65.038422 2.502 67.054085 3.514 77.038521 1.568 79.021042 2.624 91.054077 85.607002 91.061203 1.261 95.048988 9.026 103.053955 1.938 105.033493 3.462 105.069809 4.824 115.054298 2.099 118.065041 61.674999 123.043968 83.874001 123.052269 1.31 129.069794 3.093 131.04924 1.541 141.069946 8.029 144.080612 1.477 145.065002 3.285 165.070099 10.67 166.077881 1.833 167.086105 1.783 173.05986 1.571 173.529266 1.24 177.070114 2.432 178.07811 7.325 179.085754 5.503 181.101593 2.64 189.07019 14.319 190.078018 100.0 191.085953 4.128 195.080551 2.241 202.078201 19.440001 203.085983 61.824001 204.093842 36.279999 205.101669 98.778 208.089081 1.364 210.068314 5.341 215.086136 44.585999 218.073273 19.097 223.075943 5.381 231.081024 4.162 232.088715 2.285 233.096863 24.605 235.0746 1.304 236.084015 7.181 END IONS BEGIN IONS TITLE=CCMSLIB00010130895 PEPMASS=268.133 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=MCE-DRUG NAME=DIHYDREXIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1 INCHIAUX=BGOQGUHWXBGXJW-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130895 SCANS=1171 55.017841 0.963 62.01844 13.813 79.021141 3.416 91.054176 67.711998 91.061096 0.933 105.069878 4.52 118.065117 78.157997 123.04406 64.789001 141.070038 2.312 146.096558 8.407 173.060089 3.333 173.525116 1.082 178.958511 0.983 190.078217 1.925 203.086212 3.37 205.101669 84.732002 207.960815 2.48 210.068207 2.324 215.086105 9.06 218.073181 1.527 223.07605 3.718 223.112122 1.135 231.081223 0.927 233.096756 100.0 236.084015 1.519 249.091949 1.462 251.107239 99.636002 268.13385 40.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010130896 PEPMASS=268.133 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=MCE-DRUG NAME=DIHYDREXIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1 INCHIAUX=BGOQGUHWXBGXJW-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130896 SCANS=1172 62.018524 3.338 79.021217 1.411 91.054268 13.717 105.070061 1.847 118.065201 32.650002 123.044128 11.8 146.096558 2.732 173.059723 0.909 173.520569 0.46 179.965836 1.033 189.950226 0.828 203.085342 0.436 205.101532 13.267 207.960861 5.201 210.068665 0.463 215.086365 1.408 223.076752 0.469 233.096558 20.861 251.106995 67.783997 268.06601 0.647 268.133575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130897 PEPMASS=218.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140187-23-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O INCHI=InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 INCHIAUX=DBWPFHJYSTVBCZ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130897 SCANS=1173 42.033855 7.826 42.035847 0.238 43.011723 0.181 43.013458 0.249 43.017845 0.555 43.041687 3.851 46.028774 0.184 46.992821 0.202 47.029202 0.215 48.02446 0.28 50.258293 0.161 52.018196 1.634 53.002193 0.923 54.010017 0.108 54.033829 8.006 55.017838 3.613 55.041676 0.246 56.013081 1.286 56.049442 0.42 57.013496 3.538 57.044712 0.348 58.008747 1.135 58.028755 0.082 58.052559 0.514 59.016563 0.629 59.029118 7.779 60.024372 5.43 61.0322 0.106 62.040047 0.091 65.002228 0.102 66.033737 0.38 67.017792 0.149 68.013054 0.355 69.039734 0.242 69.044662 53.375 69.047531 0.63 69.051239 0.735 69.053276 0.339 69.992302 9.871 70.00869 0.347 70.028664 0.405 71.012688 0.44 71.02388 0.317 72.024338 2.935 72.044327 1.121 73.008354 1.15 73.019684 0.093 73.028358 0.284 73.032204 0.118 74.003654 0.203 74.039986 6.511 75.023994 0.805 76.018105 0.105 77.013351 0.239 77.027122 0.098 79.029037 0.618 80.013046 0.406 81.044662 17.094999 81.046883 0.246 82.028664 6.03 82.052467 0.955 83.023994 0.186 83.060287 0.34 84.024338 0.686 85.032158 0.293 85.039558 0.483 86.003662 0.164 86.039963 7.103 87.023972 0.642 88.019226 7.325 88.039154 4.472 92.013054 0.299 94.028664 0.481 95.024033 0.104 96.007957 0.151 96.024246 0.402 97.019554 1.479 97.039604 0.254 99.035248 2.226 100.019279 3.711 100.043083 0.24 101.027122 0.13 101.050911 8.887 102.034912 7.646 102.058731 2.665 105.022072 0.104 106.039986 0.165 107.023895 0.551 109.039619 4.436 110.023575 0.136 111.035255 0.223 112.019287 0.458 113.989861 0.166 113.998543 3.065 114.034927 9.306 115.03019 0.192 116.014191 6.798 123.018997 0.094 124.050705 0.112 125.034592 0.206 126.046234 0.124 127.030205 2.758 127.050201 0.83 128.014282 0.112 128.061874 0.166 129.045853 9.925 129.047974 0.127 130.029861 6.088 131.025116 2.363 132.009109 0.416 135.018906 0.35 139.030106 0.111 140.014221 4.975 141.00943 0.35 143.025269 0.72 144.0569 0.212 145.040726 0.175 149.702423 0.091 149.713196 0.163 149.715988 0.322 149.718582 0.182 149.725571 0.107 152.045502 0.826 154.041092 0.522 155.017792 0.087 155.025085 18.721001 155.03244 0.121 156.00914 1.101 157.040863 0.33 158.024948 0.322 172.040588 0.225 172.043961 0.476 172.051758 100.0 172.060562 0.556 172.06308 0.206 172.06488 0.905 172.086761 0.693 173.035843 8.964 173.522446 0.279 173.525131 0.145 183.020248 0.537 200.986679 0.305 201.013306 0.104 201.016312 0.254 201.019577 0.44 201.02182 0.404 201.030655 85.842003 201.039413 0.481 201.041656 0.72 201.044846 0.151 201.051041 0.107 201.075241 0.315 218.057678 14.188 END IONS BEGIN IONS TITLE=CCMSLIB00010130898 PEPMASS=218.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140187-23-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O INCHI=InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 INCHIAUX=DBWPFHJYSTVBCZ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130898 SCANS=1174 42.033775 7.826 42.035847 0.238 43.011723 0.181 43.013863 0.249 43.017704 0.237 43.041546 1.787 46.028687 0.169 50.256218 0.156 50.25877 0.157 53.002056 0.274 54.033661 2.273 55.017662 1.35 56.012951 0.81 56.049278 0.321 57.013348 0.726 57.044621 0.214 58.008614 0.277 59.028976 2.351 60.02422 0.886 66.033653 0.234 69.039734 0.242 69.04454 35.584 69.048798 0.557 69.051239 0.735 69.053276 0.339 69.992149 3.765 70.028542 0.405 71.01268 0.227 71.023689 0.272 72.024155 0.949 72.044197 0.479 73.008232 0.527 74.039833 3.901 75.023773 0.213 81.044518 11.473 82.028526 6.03 82.052338 0.632 83.060097 0.239 84.024109 0.428 85.039391 0.275 86.039841 4.085 87.023888 0.354 88.019096 3.691 88.039154 4.472 94.028572 0.204 96.024117 0.274 97.019363 0.589 99.035088 1.205 100.01918 2.031 101.050774 6.583 102.034782 6.864 102.058594 1.619 107.02372 0.519 109.03949 3.37 111.035118 0.223 112.019287 0.383 113.989861 0.166 113.998482 2.694 114.034882 2.584 115.030098 0.189 116.014145 2.26 127.030174 2.389 127.050125 0.486 129.045807 4.342 130.029755 1.484 131.025024 2.363 132.009079 0.341 140.014252 1.238 143.025482 0.343 152.045303 0.303 154.041153 0.269 155.025085 5.823 156.009125 0.393 158.025131 0.199 172.051727 100.0 172.06514 0.905 172.086761 0.693 173.035843 3.893 173.522308 0.279 183.020309 0.411 200.986679 0.305 201.030746 52.974998 201.075241 0.315 218.057678 14.188 END IONS BEGIN IONS TITLE=CCMSLIB00010130899 PEPMASS=218.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140187-23-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O INCHI=InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 INCHIAUX=DBWPFHJYSTVBCZ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130899 SCANS=1175 42.033737 21.993 42.035847 0.669 42.036812 0.551 43.017704 0.665 43.041546 5.021 46.028687 0.474 53.002056 0.771 54.033661 6.388 55.017662 3.793 56.012951 2.276 56.049278 0.902 57.013348 2.04 57.044621 0.603 58.008614 0.778 59.028976 6.607 60.02422 2.491 66.033653 0.658 69.039734 0.681 69.044487 100.0 69.048988 1.566 69.051239 2.066 69.053276 0.951 69.992126 10.581 70.028542 1.138 71.01268 0.637 71.023689 0.765 72.024155 2.667 72.044197 1.346 73.008232 1.481 74.039825 10.962 75.023773 0.6 81.04451 32.243 82.028519 16.945 82.052338 1.775 83.060097 0.673 84.024109 1.202 85.039391 0.772 86.039825 11.481 87.023888 0.994 88.019096 10.373 88.039169 1.766 94.028572 0.574 96.024117 0.771 97.019363 1.656 99.035088 3.386 100.01918 5.709 101.050758 18.499001 102.034767 19.289 102.058594 4.551 107.02372 1.458 109.039482 9.47 111.035118 0.627 112.019287 1.075 113.989861 0.468 113.998482 7.57 114.034866 7.261 115.030098 0.53 116.014114 6.351 127.030182 6.713 127.050056 1.365 129.045822 7.016 130.02977 4.171 131.025055 6.301 132.009079 0.957 140.014252 3.479 143.025482 0.963 154.041428 0.592 155.025146 16.364 156.009125 1.105 172.052032 4.818 173.036148 4.63 173.522247 0.785 201.031113 3.733 END IONS BEGIN IONS TITLE=CCMSLIB00010130900 PEPMASS=218.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140187-23-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O INCHI=InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 INCHIAUX=DBWPFHJYSTVBCZ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130900 SCANS=1176 42.033882 3.708 43.011787 0.238 43.013855 0.234 69.044632 29.252001 69.048492 0.458 69.051239 0.284 69.992317 0.573 74.040062 0.227 81.044624 1.115 82.028687 0.258 86.039932 0.798 88.0392 4.869 101.050842 2.631 102.034836 1.782 109.039497 1.421 114.034904 1.629 116.014305 0.638 127.030159 0.731 127.050278 0.303 129.045792 5.724 130.029739 0.956 131.025055 3.114 140.014236 0.883 152.045303 0.399 154.040939 0.354 155.024994 6.5 158.025131 0.262 172.051605 100.0 172.06514 1.193 172.086548 0.643 173.035706 5.131 183.020309 0.542 201.030548 53.494999 201.075256 0.41 218.057007 1.35 END IONS BEGIN IONS TITLE=CCMSLIB00010130901 PEPMASS=218.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140187-23-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O INCHI=InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 INCHIAUX=DBWPFHJYSTVBCZ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130901 SCANS=1177 42.033764 1.151 43.011658 0.177 43.013866 0.249 50.256218 0.156 50.25877 0.157 69.044525 5.003 88.039108 4.472 101.050682 0.252 102.034973 0.193 129.045792 0.908 131.024963 1.527 155.025101 1.062 172.051804 100.0 172.086914 0.693 173.035934 0.754 173.5224 0.187 200.986679 0.305 201.030884 52.974998 201.075226 0.315 218.057724 14.188 END IONS BEGIN IONS TITLE=CCMSLIB00010130902 PEPMASS=311.201 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=MCE-DRUG NAME=GESTODENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=SIGSPDASOTUPFS-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130902 SCANS=1178 76.927841 29.504999 79.05394 36.630001 81.069481 35.872002 91.053993 33.865002 105.069565 30.124001 109.064484 63.962002 149.712784 28.65 173.523651 32.063 218.041763 60.256001 311.201721 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130903 PEPMASS=311.201 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=MCE-DRUG NAME=GESTODENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=SIGSPDASOTUPFS-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130903 SCANS=1179 76.927841 46.129002 79.05394 57.268002 81.069481 56.083 91.053993 52.945999 105.069565 47.096001 109.064484 100.0 149.712784 44.792 END IONS BEGIN IONS TITLE=CCMSLIB00010130904 PEPMASS=311.201 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=MCE-DRUG NAME=GESTODENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC INCHI=InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=SIGSPDASOTUPFS-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130904 SCANS=1180 173.523651 32.063 218.041763 60.256001 311.201721 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130905 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130905 SCANS=1181 41.038479 1.113 42.023918 0.991 42.02599 0.905 51.004116 4.345 51.022949 10.125 52.030766 0.462 53.038578 2.185 55.017853 0.581 55.054207 18.794001 57.013512 3.228 57.06974 20.521 63.022907 3.041 65.038536 1.35 69.069794 2.382 75.004036 11.095 77.019676 11.564 77.038528 4.658 78.046356 2.735 79.017776 0.908 79.054169 0.843 81.013451 1.4 83.02906 0.782 89.038498 0.416 91.054146 4.513 93.033485 1.598 95.049088 25.212 97.044746 0.842 97.101067 10.045 99.004036 1.211 101.019684 23.85 102.046326 0.47 103.054222 0.79 105.033432 4.151 105.04467 3.45 106.041283 6.174 107.029091 16.327 107.049095 1.827 109.044792 0.653 114.027512 1.099 114.046349 1.081 115.054153 6.669 116.061996 0.533 117.069786 1.777 119.08551 1.67 127.035301 100.0 127.037407 0.665 127.040031 0.803 127.054077 0.458 128.061996 5.519 129.069748 4.731 131.049088 0.98 131.085434 1.561 132.056961 0.847 133.028305 36.169998 133.044724 4.452 134.03624 0.7 138.027557 3.395 139.054153 1.044 141.069809 3.179 143.029129 0.704 144.036957 4.175 144.056961 1.234 145.064835 1.64 146.052582 0.478 147.080383 4.597 149.075851 1.865 149.705856 0.505 149.709686 1.09 149.71344 1.38 149.716125 1.856 149.719299 0.668 149.722397 1.137 151.035278 2.049 151.038879 38.249001 155.030182 48.369999 155.060318 0.64 157.045929 1.137 157.064728 2.599 158.07254 1.417 159.060425 7.37 159.080414 5.104 160.068268 1.514 163.035446 0.823 164.038956 0.421 164.043198 31.903 169.076172 1.707 173.05986 1.193 173.523224 1.453 173.526215 1.147 173.528656 1.268 175.036606 42.855999 175.055603 0.678 175.073257 0.946 175.075409 2.946 177.051224 1.152 177.071228 2.986 178.058929 0.597 179.030289 1.131 179.066727 10.567 181.04599 5.796 185.059769 2.056 187.05545 2.463 187.066666 0.599 191.041534 0.727 195.0616 3.835 197.077652 1.049 201.051987 4.501 203.070358 13.782 204.082077 1.756 205.065781 2.267 207.061722 31.773001 215.068054 2.326 221.08078 1.62 222.092697 4.648 225.072311 4.146 227.067978 19.601 227.106644 0.532 245.07782 1.487 257.190399 1.01 273.146301 9.236 301.180145 3.43 319.19046 3.049 323.181885 3.142 325.178223 1.337 341.191681 3.067 343.190033 0.962 358.219055 2.392 360.214813 1.531 378.225098 48.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010130906 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130906 SCANS=1182 41.038479 2.292 42.023918 2.042 42.02599 1.863 55.054157 22.148001 57.06974 42.264 69.069771 4.905 91.05394 3.433 97.101067 20.688 115.054039 2.822 117.069733 3.66 127.035149 7.925 128.06218 2.44 129.069626 9.743 131.048935 2.019 131.085342 3.214 133.028198 25.544001 141.069824 3.64 144.056992 2.541 145.064972 2.482 147.080399 5.284 149.075851 3.841 151.038849 44.566002 155.030121 36.09 157.045929 2.342 157.064697 5.353 159.060486 4.718 159.080414 9.857 164.043213 6.953 169.076431 2.413 173.05986 2.456 173.523056 2.992 173.528656 2.611 175.036621 88.264 175.073257 1.948 177.071243 6.15 179.066833 9.716 181.04599 11.938 185.059708 3.057 187.055634 2.313 195.0616 7.898 197.077652 2.161 201.051987 9.269 203.070358 20.844 205.065598 4.669 207.061783 24.528999 215.068054 4.791 221.08078 3.337 222.092697 9.573 225.072342 8.54 227.067993 40.368999 245.07782 3.062 257.190399 2.08 273.146301 19.021 301.180145 7.065 319.19046 6.279 323.181885 6.472 325.178223 2.755 341.191681 6.316 343.190033 1.981 358.219055 4.927 360.214813 3.154 378.225098 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130907 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130907 SCANS=1183 41.038479 5.142 55.054073 39.258999 57.069698 94.834999 91.05394 7.702 115.054039 6.332 117.069733 8.212 127.035149 17.782 128.06218 5.476 129.069626 21.863001 131.048935 4.531 131.085342 7.213 133.028198 57.317001 141.069824 8.168 144.056992 5.702 145.064972 5.569 147.080399 11.857 149.075851 8.619 151.038849 100.0 155.030121 80.980003 157.045929 5.254 157.064697 12.012 159.060486 10.585 159.080307 22.117001 164.043213 15.602 169.076431 5.414 173.059784 5.301 175.036682 65.959999 177.071228 13.8 179.066833 21.802 181.04599 26.787001 185.059494 5.859 187.055634 5.19 195.061569 17.723 197.077652 4.849 203.069199 4.109 207.061874 44.077 END IONS BEGIN IONS TITLE=CCMSLIB00010130908 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130908 SCANS=1184 55.05423 25.093 57.069836 19.254999 69.069809 5.558 97.101112 23.438999 147.080414 2.768 159.080551 10.964 173.059937 2.783 173.522781 3.39 173.52951 2.108 175.036621 100.0 175.073257 2.207 177.071259 3.079 185.059891 3.463 195.061676 3.933 201.052048 10.502 203.07048 23.615 205.065369 5.29 207.061752 27.791 215.068558 5.429 221.080658 3.781 222.092697 9.495 225.072281 9.675 227.068008 45.737 245.077759 2.8 257.189941 2.345 273.146332 7.298 301.180145 2.611 323.182678 3.391 341.191772 3.932 358.219604 2.212 378.22522 7.023 END IONS BEGIN IONS TITLE=CCMSLIB00010130909 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130909 SCANS=1185 42.023918 2.042 42.02599 1.863 55.054146 5.967 57.069801 4.291 69.069687 2.284 97.101006 13.758 159.080338 3.005 173.523407 2.294 173.528046 2.611 175.036591 34.514 201.051712 1.917 203.070328 15.344 205.066101 2.066 207.061569 6.852 215.067291 3.145 221.080948 2.531 222.092682 9.573 225.072495 3.456 227.067978 35.117001 245.077881 3.062 257.190826 2.08 273.146301 19.021 301.180145 7.065 319.19046 6.279 323.181519 6.472 325.178223 2.755 341.19165 6.316 343.190033 1.981 358.218872 4.927 360.214813 3.154 378.225067 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130910 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130910 SCANS=1186 41.038479 5.142 55.054066 39.258999 57.069695 94.834999 91.05394 7.702 115.054039 6.332 117.069733 8.212 127.035149 17.782 128.06218 5.476 129.069626 21.863001 131.048935 4.531 131.085342 7.213 133.028183 57.317001 141.069824 8.168 144.056992 5.702 145.064972 5.569 147.080399 11.857 149.075851 8.619 151.038834 100.0 155.030106 80.980003 157.045929 5.254 157.064697 12.012 159.060486 10.585 159.080307 22.117001 164.043213 15.602 169.076431 5.414 173.059784 5.301 175.036636 65.959999 177.071228 13.8 179.066833 21.802 181.04599 26.787001 185.059494 5.859 187.055634 5.19 195.061569 17.723 197.077652 4.849 203.069199 4.109 207.061874 44.077 END IONS BEGIN IONS TITLE=CCMSLIB00010130911 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130911 SCANS=1187 55.054245 25.093 57.069866 19.254999 69.069809 5.558 97.10112 23.438999 147.080414 2.768 159.080551 10.964 173.059937 2.783 173.52951 2.108 175.036606 100.0 175.073257 2.207 177.071259 3.079 185.059891 3.463 195.061676 3.933 201.052048 10.502 203.070435 23.615 205.065369 5.29 207.061752 27.791 215.068558 5.429 221.080658 3.781 222.092697 9.495 225.072281 9.675 227.068008 45.737 245.077759 2.8 257.189941 2.345 273.146332 7.298 301.180145 2.611 323.182678 3.391 341.191772 3.932 358.219604 2.212 378.22522 7.023 END IONS BEGIN IONS TITLE=CCMSLIB00010130912 PEPMASS=378.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Amiselimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130912 SCANS=1188 42.023918 2.042 42.02599 1.863 55.054226 5.967 57.069855 4.291 69.069687 2.284 97.101051 13.758 159.080338 3.005 173.523407 2.294 175.036591 34.514 201.051712 1.917 203.070251 15.344 205.066101 2.066 207.061432 6.852 215.067291 3.145 221.080948 2.531 222.092621 9.573 225.072495 3.456 227.067886 35.117001 245.077881 3.062 257.190826 2.08 273.146118 19.021 301.180145 7.065 319.190033 6.279 323.181519 6.472 325.178223 2.755 341.191559 6.316 343.190033 1.981 358.218048 4.927 360.214813 3.154 378.224762 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130913 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acumapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130913 SCANS=1189 42.905613 0.788 42.907822 0.681 51.022957 2.543 52.018242 0.316 63.022762 1.972 65.038536 0.766 68.012909 1.51 70.028542 1.582 74.015076 1.127 75.022888 4.357 76.018143 1.908 77.038414 0.832 79.053986 1.898 89.038322 52.174 89.044685 0.932 89.047913 0.804 92.049347 1.599 94.064949 0.92 95.023804 5.024 95.048996 2.132 102.033768 3.234 102.046265 0.345 104.049286 11.632 105.033371 0.988 105.044685 0.7 105.057091 1.785 106.064911 2.983 116.049454 0.825 117.057289 0.303 118.065063 0.795 120.044289 10.552 128.049362 0.9 129.044586 0.998 129.05719 1.161 130.028641 82.622002 130.039825 12.617 130.051331 0.804 130.064102 0.642 131.060287 5.144 132.044342 1.982 132.068085 3.271 143.060425 2.256 144.068176 2.572 145.076157 2.387 149.697937 0.309 149.701447 0.516 149.705353 0.7 149.709351 1.433 149.712662 1.622 149.716553 1.986 149.718536 1.378 149.720963 1.331 149.724426 0.803 149.728546 0.728 149.732407 0.442 149.735931 0.327 153.044708 0.476 154.052582 1.763 155.060303 3.03 156.055557 0.378 156.068161 0.624 157.052032 0.734 157.07637 0.822 170.071426 12.342 171.054581 1.806 171.079224 31.136 172.063583 0.664 173.070892 0.798 173.521637 0.509 173.524811 0.988 173.528336 0.916 174.046494 0.487 175.041901 0.408 182.047791 1.726 183.055527 1.308 188.049332 0.469 198.066376 5.297 199.041656 0.601 199.050827 1.046 199.074158 8.862 201.057388 1.56 203.060669 0.425 203.069412 1.752 203.073196 0.291 219.092514 0.762 229.076462 2.615 231.078659 0.757 243.079102 0.754 246.103363 2.527 247.086121 0.638 256.087738 3.439 257.071472 1.102 258.100555 1.384 259.084595 1.133 271.098389 0.938 272.082245 0.282 272.106903 1.017 273.116028 0.729 274.098328 2.229 284.082703 2.027 286.086853 1.472 286.097382 0.319 299.093781 2.259 300.101166 1.899 301.108978 6.876 312.077454 1.209 329.070404 1.746 329.079926 0.356 329.103668 100.0 329.126038 0.425 329.196411 0.675 347.114349 25.122 386.161499 39.667999 END IONS BEGIN IONS TITLE=CCMSLIB00010130914 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acumapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130914 SCANS=1190 42.905613 0.788 42.907822 0.681 63.022682 1.972 68.012825 1.51 70.028503 1.582 77.038322 0.832 79.053947 1.898 89.038292 52.174 89.044685 0.932 89.047913 0.804 92.049248 1.599 94.064949 0.92 95.023743 5.024 95.048897 2.132 102.033745 1.698 104.049225 11.632 105.033371 0.988 105.044685 0.7 105.057091 1.785 106.064888 2.983 116.049545 0.802 118.065063 0.795 120.044258 10.552 128.049316 0.9 129.044495 0.998 129.05722 1.161 130.028625 82.622002 130.039719 12.617 130.051331 0.804 130.064102 0.642 131.060272 5.144 132.044373 1.982 132.068085 3.271 143.060516 2.256 144.068176 2.572 145.076157 2.387 149.709152 1.433 149.723984 0.66 154.052567 1.763 155.060303 3.03 156.068161 0.624 157.052032 0.734 157.07637 0.822 170.071487 12.342 171.05426 1.806 171.079239 31.136 172.063583 0.664 173.070892 0.798 173.528336 0.916 182.047791 1.726 183.055557 1.308 198.066406 5.297 199.051224 1.046 199.074295 8.862 203.069412 1.752 219.092514 0.762 229.076462 2.615 231.078659 0.757 243.079102 0.754 246.103363 2.527 247.086121 0.638 256.087769 3.439 257.071472 1.102 258.100555 1.384 259.084595 1.133 271.098389 0.938 272.106903 1.017 273.116028 0.729 274.09848 2.229 284.082703 2.027 286.086853 1.472 299.094025 2.259 300.101166 1.899 301.109528 6.876 312.07785 1.209 329.070404 1.746 329.103912 100.0 329.196411 0.675 347.114349 25.122 386.161499 39.667999 END IONS BEGIN IONS TITLE=CCMSLIB00010130915 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acumapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130915 SCANS=1191 63.022682 2.387 68.012825 1.828 70.028503 1.915 77.038322 1.007 79.053947 2.297 89.038292 63.147999 89.044685 1.128 89.047913 0.973 92.049248 1.935 94.064949 1.113 95.023743 6.081 95.048897 2.58 102.033745 2.055 104.049225 14.079 105.033371 1.196 105.044685 0.847 105.057091 2.16 106.064888 3.611 116.049545 0.971 118.065063 0.962 120.044258 12.771 128.049316 1.089 129.044495 1.207 129.05722 1.405 130.028625 100.0 130.039719 15.27 130.051331 0.973 130.064102 0.777 131.060272 6.226 132.044373 2.399 132.068085 3.959 143.060516 2.731 144.068176 3.113 145.076157 2.889 154.052567 2.134 155.060303 3.667 156.068161 0.755 157.052032 0.888 157.07637 0.995 170.071487 14.938 171.05426 2.185 171.079239 37.683998 172.063583 0.803 173.070892 0.966 173.528442 0.933 182.047791 2.089 183.055557 1.583 198.066406 6.411 199.051224 1.266 199.074371 10.726 203.069412 2.12 219.092514 0.923 229.076462 3.165 231.078659 0.916 243.079102 0.912 246.103363 3.059 247.086121 0.772 256.087769 4.162 257.071472 1.334 258.100555 1.676 259.084595 1.371 271.098389 1.135 272.106903 1.231 273.116028 0.882 274.09848 2.697 284.082703 2.454 286.086853 1.782 299.094025 2.734 300.101166 2.298 301.10968 8.025 329.10379 1.375 END IONS BEGIN IONS TITLE=CCMSLIB00010130916 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acumapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130916 SCANS=1192 89.038353 1.42 130.028656 8.061 171.079315 2.661 173.528244 0.916 199.074127 3.703 301.109375 6.876 312.07785 1.209 329.070404 1.746 329.104218 100.0 329.196411 0.675 347.114655 25.122 386.162628 7.978 END IONS BEGIN IONS TITLE=CCMSLIB00010130917 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acumapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130917 SCANS=1193 42.905613 1.825 42.907822 1.576 149.709152 3.318 149.723984 1.528 329.10321 100.0 347.113708 26.686001 386.161255 91.847 END IONS BEGIN IONS TITLE=CCMSLIB00010130918 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130918 SCANS=1194 41.038658 0.59 42.033882 2.378 43.58255 0.404 44.049507 2.315 50.015137 1.959 51.022945 67.403999 53.038586 7.396 55.017864 0.338 55.054241 6.092 56.049465 7.831 57.057281 0.31 57.069881 0.417 65.038582 0.318 67.054176 1.565 68.049438 3.553 69.057228 0.55 69.069817 8.205 70.065025 1.974 75.022896 0.588 77.038506 27.24 77.041054 0.271 78.033775 8.701 79.054153 0.494 80.0494 0.617 81.033447 0.337 81.069832 1.581 82.065071 2.555 83.072906 1.605 84.080719 2.655 91.054199 1.167 92.049492 0.212 93.057205 0.403 94.065063 2.708 95.045433 0.326 95.049072 77.811996 95.052048 1.105 95.085487 0.334 96.044327 17.09 96.08075 0.51 97.0886 0.232 98.096352 10.189 102.033806 0.647 104.049393 42.027 104.053459 0.379 105.029198 0.515 105.033401 100.0 105.036674 0.877 105.039482 0.649 105.044762 11.798 105.050423 0.904 105.069794 0.332 106.065056 0.845 108.080666 0.218 109.101089 0.34 111.11676 0.285 112.112106 0.192 117.057266 0.93 118.065048 4.144 120.044327 0.508 120.080681 0.746 122.059975 0.363 130.040039 0.462 131.060318 10.291 132.038406 0.263 132.044327 43.696999 132.05011 0.348 133.075912 0.277 134.096405 0.371 135.104172 0.358 136.11203 4.882 138.12767 5.973 140.136871 0.489 140.143295 92.138 140.146149 0.202 140.148392 0.743 140.151489 0.295 149.713318 0.763 149.716141 1.102 149.719086 0.387 151.122925 0.264 173.519196 0.57 173.523346 0.892 173.528595 0.582 177.138596 0.316 241.169861 0.291 244.169861 2.003 253.169952 0.377 261.196228 21.379 270.196777 12.035 286.191406 0.653 287.175781 0.677 392.233673 21.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010130919 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130919 SCANS=1195 43.58255 0.404 44.049458 1.03 51.022812 1.035 53.038433 1.126 55.054321 0.425 56.049324 1.325 67.0541 0.388 69.069687 1.182 70.064758 0.602 77.038399 7.677 84.080711 0.869 95.04892 14.68 96.044106 0.724 98.096252 2.345 104.049271 17.396999 105.033318 100.0 105.040184 0.649 105.042847 2.043 105.045784 2.552 105.050423 0.904 106.065033 0.433 118.065094 0.459 131.060257 3.025 132.044312 43.696999 136.112045 4.686 138.12767 5.973 140.143265 33.231998 173.519196 0.57 173.522629 0.892 173.528595 0.582 244.169861 2.003 261.196198 21.379 270.196808 12.035 286.191406 0.653 287.175781 0.677 392.233673 21.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010130920 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130920 SCANS=1196 44.049408 0.703 51.022812 1.035 53.038433 1.126 55.054321 0.425 56.049324 1.325 67.0541 0.388 69.069687 1.182 70.064758 0.602 77.038399 7.677 84.080627 0.816 95.048912 14.68 96.044106 0.724 98.096214 2.345 104.049271 17.396999 105.033295 100.0 105.042847 2.043 105.045784 2.552 105.050423 0.904 118.065094 0.459 131.060242 1.341 132.044312 43.696999 138.12793 0.424 140.143295 4.607 173.520081 0.469 173.522583 0.892 261.196838 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010130921 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130921 SCANS=1197 44.049492 2.223 84.080795 1.877 95.048973 1.541 98.096329 2.511 105.033356 100.0 105.040184 1.4 106.065033 0.934 131.060272 6.531 132.044327 53.834 136.112045 10.116 138.12764 12.893 140.143234 71.738998 173.518478 1.231 173.528168 1.256 244.169769 4.324 261.196167 46.153 270.196747 22.209 286.191406 1.409 287.176208 1.462 392.23349 14.792 END IONS BEGIN IONS TITLE=CCMSLIB00010130922 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130922 SCANS=1198 43.58255 1.909 105.033394 38.720001 131.060242 4.342 132.044373 24.115 136.11203 13.007 138.127686 24.096001 140.143311 65.163002 173.52269 2.558 173.52916 2.143 244.17009 4.039 261.196259 35.316002 270.196869 56.862999 287.175049 1.92 392.233734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130923 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130923 SCANS=1199 44.049408 0.703 51.022812 1.035 53.038433 1.126 55.054321 0.425 56.049324 1.325 67.0541 0.388 69.069687 1.182 70.064758 0.602 77.038399 7.677 84.080627 0.816 95.048912 14.68 96.044106 0.724 98.096214 2.345 104.049278 17.396999 105.033295 100.0 105.042847 2.043 105.045784 2.552 105.050423 0.904 118.065094 0.459 131.060242 1.341 132.044312 43.696999 138.12793 0.424 140.143295 4.607 173.522583 0.892 261.196838 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010130924 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130924 SCANS=1200 44.049492 2.223 84.080795 1.877 95.048973 1.541 98.096329 2.511 105.033356 100.0 105.040184 1.4 106.065033 0.934 131.060272 6.531 132.044327 53.834 136.112045 10.116 138.12764 12.893 140.14325 71.738998 173.518478 1.231 244.169769 4.324 261.196167 46.153 270.196716 22.209 286.191406 1.409 287.176208 1.462 392.23349 14.792 END IONS BEGIN IONS TITLE=CCMSLIB00010130925 PEPMASS=392.233 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=MCE-DRUG NAME=Daporinad [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+ INCHIAUX=KPBNHDGDUADAGP-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130925 SCANS=1201 43.58255 1.909 105.033409 38.720001 131.060242 4.342 132.044373 24.115 136.11203 13.007 138.127686 24.096001 140.143311 65.163002 173.52916 2.143 244.17009 4.039 261.196228 35.316002 270.196838 56.862999 287.175049 1.92 392.233673 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130926 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=MCE-DRUG NAME=Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 INCHIAUX=KGFYHTZWPPHNLQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130926 SCANS=1202 46.968372 0.547 70.994926 0.403 72.983917 91.943001 72.986298 1.136 78.940361 0.588 80.979408 0.255 81.987144 3.445 91.054153 0.293 98.98996 0.278 104.049332 0.322 105.057213 0.19 106.971611 0.314 116.953651 0.202 116.955994 10.358 118.065033 0.281 119.072754 0.246 120.080704 0.283 130.065018 3.262 131.060364 0.263 131.072983 0.558 132.080627 1.082 132.950958 0.633 133.075928 0.322 134.083786 0.524 144.081009 0.196 144.944107 0.607 144.950867 100.0 144.957611 0.765 144.961014 0.955 144.9646 0.491 144.977936 0.568 146.083893 0.537 147.091629 0.286 148.075668 0.261 149.712051 0.367 149.714172 0.824 149.716843 0.843 149.720154 0.215 154.065079 0.323 159.091599 0.715 169.06485 0.228 171.091507 0.894 172.099304 0.545 173.524277 0.729 173.528152 0.63 193.097046 0.693 199.993134 1.358 205.097382 3.35 231.113052 14.113 233.07196 1.02 237.087112 2.991 249.09082 0.645 274.119751 0.702 275.104004 0.41 278.091919 0.539 296.103851 1.272 318.109039 1.255 392.081024 0.439 436.074249 3.138 436.196899 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010130927 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=MCE-DRUG NAME=Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 INCHIAUX=KGFYHTZWPPHNLQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130927 SCANS=1203 72.983765 3.224 116.955887 1.766 130.064972 4.994 131.072983 0.855 132.080566 1.656 134.083786 0.802 144.95076 100.0 144.961426 1.461 144.9646 0.751 144.977936 0.87 146.084045 0.822 159.091507 1.095 171.0914 1.368 172.09906 0.777 173.52356 1.066 173.528152 0.964 193.096985 1.061 199.993134 2.079 205.097458 3.687 231.113144 14.548 233.07196 1.562 237.08725 2.835 249.09082 0.988 274.119751 1.074 275.104004 0.627 278.091919 0.825 296.103851 1.947 318.109039 1.921 392.081024 0.672 436.074249 4.804 436.196899 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010130928 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=MCE-DRUG NAME=Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 INCHIAUX=KGFYHTZWPPHNLQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130928 SCANS=1204 72.983765 3.224 116.955887 1.766 130.065033 4.994 131.072983 0.855 132.080566 1.656 134.083786 0.802 144.950836 100.0 144.977966 0.854 146.084045 0.822 159.091507 1.095 171.0914 1.368 172.09906 0.777 173.52356 1.066 205.097488 2.239 231.113525 1.461 233.07196 1.562 249.09082 0.988 278.091919 0.825 END IONS BEGIN IONS TITLE=CCMSLIB00010130929 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=MCE-DRUG NAME=Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 INCHIAUX=KGFYHTZWPPHNLQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130929 SCANS=1205 130.064529 0.746 144.950729 100.0 144.961456 1.564 144.977921 0.931 173.528152 1.032 193.09697 1.136 199.993271 2.224 205.097473 3.945 231.113205 15.568 237.087204 2.971 274.11972 1.15 296.103851 2.084 318.109009 0.859 END IONS BEGIN IONS TITLE=CCMSLIB00010130930 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=MCE-DRUG NAME=Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 INCHIAUX=KGFYHTZWPPHNLQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130930 SCANS=1206 144.950668 100.0 144.961349 1.297 144.9646 1.612 193.097 1.838 199.992966 3.894 205.097366 3.287 231.113022 25.215 237.087296 6.085 274.119781 1.94 275.104004 1.346 318.10907 4.124 392.081024 1.443 436.074249 10.314 436.196899 1.564 END IONS BEGIN IONS TITLE=CCMSLIB00010130931 PEPMASS=588.102 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=MCE-DRUG NAME=Tradipitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1Cl)c1cccnc1-c1c(-c2ccncc2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130931 SCANS=1207 52.030815 0.285 79.041573 9.166 80.049332 1.321 104.049446 0.799 105.044518 1.966 111.03154 0.298 138.994446 3.27 139.005905 0.539 149.710815 0.323 149.712631 0.534 149.71553 1.482 149.717987 1.3 149.719482 0.384 153.057159 0.469 173.514938 0.736 173.51796 0.955 173.521622 1.018 173.524216 1.4 173.52655 0.867 173.533249 0.652 177.057327 0.285 179.060532 2.974 179.073883 0.633 180.068207 0.407 181.076111 0.765 182.083572 0.569 193.064621 0.364 194.05986 0.608 195.06926 0.601 198.046494 0.518 199.054245 0.522 200.062164 2.192 201.057312 0.672 201.069946 0.748 202.065201 1.346 203.07309 0.651 204.080841 0.336 209.071106 0.433 214.04216 1.629 214.065262 0.318 215.072906 0.295 217.064835 0.431 219.080673 0.482 220.063324 0.927 220.075882 3.33 225.057495 2.023 226.065292 2.573 227.029343 4.654 227.060974 0.331 227.073135 8.448 228.067932 0.369 228.080978 47.702 229.076157 0.72 229.08876 0.588 230.096741 0.692 238.065201 0.354 240.080933 0.313 242.037216 1.119 243.06813 0.656 252.068649 0.335 253.076202 3.217 254.084015 6.444 255.091873 16.027 256.075775 5.613 256.099823 3.487 257.083374 0.975 257.107666 2.202 258.078918 0.597 264.057495 0.674 266.084137 0.388 271.086945 0.939 281.071259 0.589 282.079315 0.975 283.061951 1.439 283.068481 0.498 283.071869 0.285 283.079559 0.687 283.086914 82.982002 283.105225 0.489 284.094727 16.615 285.102539 3.329 289.052917 0.555 290.060516 0.279 291.068817 4.333 293.048157 0.866 298.09787 8.478 304.063507 0.551 319.063324 100.0 319.085114 0.268 320.071106 17.525 321.079071 1.558 331.066254 0.543 560.095825 2.78 588.102722 9.147 END IONS BEGIN IONS TITLE=CCMSLIB00010130932 PEPMASS=588.102 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=MCE-DRUG NAME=Tradipitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1Cl)c1cccnc1-c1c(-c2ccncc2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130932 SCANS=1208 79.041473 7.881 80.049217 1.321 105.044518 1.966 138.994415 3.27 139.005905 0.539 173.514938 0.736 173.51796 0.955 173.527283 0.867 173.533249 0.652 179.073883 0.633 181.076294 0.748 182.083298 0.569 194.05986 0.608 195.06926 0.601 214.042297 1.629 220.063309 0.927 227.029343 4.654 227.073273 0.738 228.081375 16.305 242.037216 1.119 254.084518 2.973 255.092316 15.178 256.075439 3.427 256.100647 3.487 257.082794 0.975 257.108307 1.788 271.086945 0.939 282.080292 0.819 283.061951 1.439 283.087311 82.982002 284.095001 13.914 285.102875 2.456 291.069092 4.333 293.048218 0.866 298.098053 8.478 304.063507 0.551 319.063385 100.0 320.071075 17.525 321.079071 1.558 331.066254 0.543 560.095825 2.78 588.102722 9.147 END IONS BEGIN IONS TITLE=CCMSLIB00010130933 PEPMASS=588.102 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=MCE-DRUG NAME=Tradipitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1Cl)c1cccnc1-c1c(-c2ccncc2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130933 SCANS=1209 79.041473 9.497 80.049217 1.592 105.044556 2.37 138.994446 3.94 139.005905 0.649 173.527283 1.045 179.073883 0.763 181.076294 0.901 182.083298 0.686 194.05986 0.732 195.06926 0.725 214.042297 1.963 220.063309 1.118 227.029648 5.608 227.073273 0.89 228.081375 19.648001 242.037689 1.28 254.084518 3.582 255.092316 18.291 256.075439 4.129 256.100647 4.202 257.082794 1.175 257.108307 2.154 271.086945 1.132 282.080292 0.987 283.061951 1.734 283.087616 100.0 284.095459 15.472 285.103363 2.96 291.069305 5.221 293.048218 1.043 298.098846 6.633 304.063507 0.664 319.064514 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010130934 PEPMASS=588.102 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=MCE-DRUG NAME=Tradipitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1Cl)c1cccnc1-c1c(-c2ccncc2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130934 SCANS=1210 105.044373 0.583 138.994339 1.581 173.514938 0.736 173.533249 0.652 227.028915 3.504 242.036758 1.119 256.0755 0.931 283.086731 41.967999 284.094604 13.914 285.102325 2.304 291.068481 1.377 298.097626 8.478 319.063293 100.0 320.071014 17.525 321.079071 1.558 331.066162 0.543 560.095642 1.807 588.103821 0.832 END IONS BEGIN IONS TITLE=CCMSLIB00010130935 PEPMASS=588.102 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=MCE-DRUG NAME=Tradipitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1Cl)c1cccnc1-c1c(-c2ccncc2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130935 SCANS=1211 173.51796 2.178 227.029404 3.066 283.087067 7.555 284.094513 2.194 298.097778 4.776 319.063538 100.0 320.071198 20.018999 331.066376 1.191 560.095947 6.341 588.1026 20.864 END IONS BEGIN IONS TITLE=CCMSLIB00010130936 PEPMASS=228.034 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=MCE-DRUG NAME=AMITIFADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1 INCHIAUX=BSMNRYCSBFHEMQ-KCJUWKMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130936 SCANS=1212 42.033833 0.768 44.009739 0.145 46.748901 0.203 48.983978 0.233 51.022934 0.165 56.049458 2.196 62.015068 2.064 63.022892 3.419 64.030754 0.778 65.038506 3.32 66.046349 0.36 68.049248 0.368 69.057198 1.072 72.983894 7.299 74.99955 0.427 75.022873 0.415 82.065063 1.098 82.944931 0.462 86.963158 0.188 87.022858 0.484 88.030678 2.052 89.038506 19.027 90.046341 11.016 91.054131 3.008 92.049583 0.128 96.983902 2.556 98.999527 5.195 102.046333 0.591 106.944992 0.179 108.983917 0.229 113.03846 0.606 114.033791 0.314 114.046364 0.286 115.041595 0.337 115.049339 0.198 115.054138 33.729 115.056526 0.417 115.058838 0.258 116.049385 1.895 117.057198 35.558998 117.059288 0.18 117.06163 0.415 117.065369 0.287 122.999519 18.030001 123.001671 0.249 124.007355 6.449 125.01516 12.109 126.046318 0.292 126.994537 0.247 128.002289 0.204 129.010162 0.167 132.05687 0.281 132.960587 2.458 134.059952 0.754 137.002792 0.231 139.054153 5.508 140.061935 1.919 141.057861 0.137 141.063141 0.322 141.069763 59.532001 141.072357 0.73 141.075745 0.542 141.079819 0.421 143.073044 0.377 144.055618 0.276 144.960678 0.145 145.968307 0.369 148.007339 0.271 149.015182 3.371 149.713913 0.447 149.715973 0.466 149.718872 0.288 150.010559 0.22 150.023041 3.314 151.018265 16.878 151.021027 0.146 152.026077 12.17 154.005203 0.167 157.089203 0.321 158.072601 0.159 158.096161 0.144 158.968475 0.445 158.976242 66.941002 158.982361 0.449 158.986145 0.188 159.9841 0.946 160.973114 0.876 162.971207 0.518 164.001053 0.533 164.026138 0.401 169.968506 0.579 171.967163 0.127 171.971558 7.186 172.966858 1.845 173.515076 0.289 173.524261 0.458 173.526993 0.267 173.987259 0.57 175.030975 7.303 176.027008 0.153 176.029678 0.328 176.038788 54.882 176.047745 0.422 177.033844 0.226 178.041885 0.59 182.976395 1.783 184.973495 0.128 184.991989 5.544 185.987244 12.956 186.982513 0.169 186.985077 0.768 186.995056 98.789001 187.002777 0.585 187.005005 0.479 187.007843 0.347 189.982254 0.3 190.041916 0.23 192.057419 0.486 193.041428 0.51 193.065506 1.214 195.9841 1.184 203.037262 0.758 203.997711 0.512 211.007797 23.198999 227.980743 0.742 227.991791 0.472 228.034256 100.0 228.076797 0.472 228.087372 0.709 228.103317 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010130937 PEPMASS=228.034 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=MCE-DRUG NAME=AMITIFADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1 INCHIAUX=BSMNRYCSBFHEMQ-KCJUWKMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130937 SCANS=1213 42.033752 0.437 56.049458 2.196 65.038406 1.158 68.049248 0.368 69.057198 1.072 82.065063 1.098 115.054031 3.425 117.057098 15.153 117.065369 0.287 122.99942 1.592 124.007378 0.608 125.015091 2.903 139.054123 1.355 140.061844 1.346 141.069733 31.459999 141.079819 0.421 143.073044 0.377 149.015137 2.098 150.023071 1.968 151.018265 5.195 152.026047 10.509 157.089203 0.321 158.976273 31.5 159.984116 0.743 160.973068 0.876 164.026123 0.387 171.971558 3.634 173.515076 0.289 173.526993 0.267 173.987259 0.57 175.031097 3.014 176.038879 31.253 178.041901 0.59 182.976456 1.783 184.992004 3.664 185.987305 9.958 186.995117 54.108002 192.057419 0.486 193.041443 0.51 193.065506 1.214 195.98407 1.184 203.037308 0.758 203.997711 0.512 211.007812 23.198999 227.980743 0.742 227.991791 0.472 228.034256 100.0 228.076797 0.472 228.087372 0.709 228.103317 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010130938 PEPMASS=228.034 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=MCE-DRUG NAME=AMITIFADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1 INCHIAUX=BSMNRYCSBFHEMQ-KCJUWKMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130938 SCANS=1214 42.033752 1.387 56.049324 2.403 65.038368 3.677 68.049248 1.169 69.057045 1.532 82.064957 1.073 115.054031 10.873 117.057098 48.104 117.065369 0.91 122.99942 5.053 124.007378 1.929 125.015091 9.215 139.054123 4.302 140.061844 4.273 141.069717 99.872002 141.079819 1.336 143.073044 1.198 149.015152 6.66 150.023056 6.249 151.01825 16.492001 152.026047 33.361 158.976227 100.0 159.984116 2.359 160.973389 1.937 164.026138 1.23 171.971558 11.537 173.515076 0.918 175.030991 9.417 176.038895 34.623001 178.041916 1.872 182.976395 5.66 185.987289 31.611 186.995132 94.283997 192.058182 0.897 195.984146 3.76 END IONS BEGIN IONS TITLE=CCMSLIB00010130939 PEPMASS=228.034 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=MCE-DRUG NAME=AMITIFADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1 INCHIAUX=BSMNRYCSBFHEMQ-KCJUWKMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130939 SCANS=1215 56.049507 4.059 65.038528 0.673 69.057259 1.981 82.065147 2.03 141.069931 2.733 149.015106 1.061 150.023117 1.987 151.01857 0.696 152.026047 0.681 157.089203 0.593 158.976288 52.337002 160.9729 1.618 164.026108 0.701 171.971512 0.662 173.987259 1.053 175.031158 5.571 176.038864 57.761002 178.041901 1.027 182.976501 2.667 184.991989 6.772 185.987305 5.546 186.995102 100.0 192.057007 0.899 193.041443 0.943 193.06546 2.243 195.983856 0.72 203.037186 1.4 211.007797 26.844 228.034241 61.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010130940 PEPMASS=228.034 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=MCE-DRUG NAME=AMITIFADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1 INCHIAUX=BSMNRYCSBFHEMQ-KCJUWKMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130940 SCANS=1216 56.049446 1.404 69.057228 0.487 82.064964 0.587 150.023056 0.296 158.976334 10.465 160.972931 0.401 173.526993 0.267 175.031189 1.139 176.038895 12.017 182.976608 0.427 184.992035 3.211 185.98732 2.836 186.995132 23.306999 192.057358 0.379 193.065582 0.788 203.037582 0.344 203.997711 0.512 211.007812 23.198999 227.980743 0.742 227.991791 0.472 228.034256 100.0 228.076797 0.472 228.087372 0.709 228.103317 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010130941 PEPMASS=408.155 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=MCE-DRUG NAME=GENZ-644282 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3 INCHI=InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3 INCHIAUX=BAORCAMWLWRZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130941 SCANS=1217 41.901764 1.975 55.05394 1.679 58.064827 4.704 67.054016 1.997 79.020836 1.824 81.069778 0.497 109.101021 2.436 125.09565 0.993 149.713043 0.4 149.715775 3.012 173.117004 1.792 173.516388 0.864 173.522125 1.453 173.525406 1.362 173.532578 0.822 220.063095 0.499 222.078888 0.452 231.055435 0.439 232.063049 1.11 245.07106 0.709 246.078705 1.708 247.086609 0.468 248.057999 1.109 249.06604 0.516 250.073608 0.831 257.071136 0.63 258.078644 0.763 259.050201 0.914 259.086456 0.456 260.057648 2.488 261.065796 1.418 262.073273 3.445 272.058411 0.436 273.065765 1.118 274.073914 1.222 275.045197 1.87 275.081421 5.088 276.051788 0.38 276.089264 2.472 277.060852 1.108 277.097198 1.21 278.068604 7.736 286.073181 0.511 287.045166 3.696 287.081543 1.111 288.05307 1.09 288.089142 0.506 289.060791 5.93 290.068726 3.797 291.076355 0.755 301.060455 0.564 302.068604 6.025 303.039948 1.466 303.076538 10.54 304.084351 11.154 305.055481 0.802 305.091797 2.918 306.063507 6.585 307.070831 2.199 315.076324 1.098 316.083862 2.549 317.055603 1.903 317.091553 0.575 318.063446 2.944 319.07132 0.713 319.107758 1.486 321.086884 0.685 331.071136 2.72 332.07901 3.854 333.050537 1.244 333.086731 14.789 334.058655 1.339 335.065979 9.836 336.076813 0.864 345.086395 0.408 346.057953 0.752 351.097412 19.169001 359.065857 1.321 361.081512 24.622 362.089325 5.054 377.113251 100.0 408.157257 5.477 408.22525 0.927 END IONS BEGIN IONS TITLE=CCMSLIB00010130942 PEPMASS=408.155 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=MCE-DRUG NAME=GENZ-644282 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3 INCHI=InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3 INCHIAUX=BAORCAMWLWRZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130942 SCANS=1218 41.900238 1.507 41.902405 1.952 55.05394 2.714 58.064827 7.606 67.053833 2.858 79.020836 2.949 109.100929 2.835 125.09565 1.606 173.117004 2.898 173.516388 1.397 173.521713 2.35 173.532578 1.329 262.071869 1.391 275.081024 2.107 276.088837 1.598 278.068451 4.787 289.06073 3.455 290.06897 4.928 302.068756 7.036 303.076843 5.308 304.08432 10.389 305.091553 1.956 306.063446 7.641 307.070679 3.556 316.083313 1.716 318.063416 4.473 319.10791 1.583 331.071259 1.48 332.079041 6.232 333.086609 15.413 334.058929 2.165 335.06601 15.906 336.076813 1.398 351.097626 19.524 361.081573 29.096001 362.089355 2.856 377.113586 100.0 408.157257 8.857 408.22525 1.499 END IONS BEGIN IONS TITLE=CCMSLIB00010130943 PEPMASS=408.155 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=MCE-DRUG NAME=GENZ-644282 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3 INCHI=InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3 INCHIAUX=BAORCAMWLWRZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130943 SCANS=1219 55.05394 9.329 58.064777 26.142 67.053833 9.822 79.020828 10.136 173.521713 8.077 262.071869 4.782 275.081024 7.242 276.088837 5.491 278.068451 16.452 289.06073 11.874 290.06897 16.938 302.068756 24.183001 303.076843 18.243999 304.08432 35.707001 305.091553 6.723 306.063446 26.261 307.070679 12.223 316.083313 5.897 318.063416 15.373 319.10791 5.44 331.071259 5.087 332.079041 21.419001 333.086609 52.973 334.058929 7.441 335.06601 54.666 336.076813 4.803 351.096924 24.153999 361.081573 100.0 362.089355 9.815 377.113129 52.948002 END IONS BEGIN IONS TITLE=CCMSLIB00010130944 PEPMASS=408.155 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=MCE-DRUG NAME=GENZ-644282 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3 INCHI=InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3 INCHIAUX=BAORCAMWLWRZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130944 SCANS=1220 41.900238 1.507 41.902439 1.808 58.064976 2.458 79.020851 1.823 109.100899 2.835 173.516388 1.397 173.532578 1.329 351.098206 19.524 377.114044 100.0 408.22525 1.499 END IONS BEGIN IONS TITLE=CCMSLIB00010130945 PEPMASS=408.155 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=MCE-DRUG NAME=GENZ-644282 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3 INCHI=InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3 INCHIAUX=BAORCAMWLWRZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130945 SCANS=1221 41.90237 2.099 109.100998 1.56 125.09565 1.728 173.117004 3.117 351.097198 17.146999 377.11319 100.0 408.157257 9.526 END IONS BEGIN IONS TITLE=CCMSLIB00010130946 PEPMASS=443.219 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=MCE-DRUG NAME=Theliatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1 INCHI=InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1 INCHIAUX=FSXCKIBROURMFT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130946 SCANS=1222 42.033863 0.886 44.049503 1.515 55.054218 1.204 56.049454 0.322 67.054153 1.176 68.049416 2.587 70.065063 0.41 75.022934 0.219 79.054176 0.5 80.049408 0.321 81.057182 0.52 82.065048 0.738 84.080658 1.978 91.054153 1.484 92.036835 0.406 92.049385 0.214 94.065071 0.673 95.072884 0.528 96.080666 2.926 97.08847 0.497 98.096321 2.867 105.044624 0.257 108.08065 0.432 110.096298 5.239 117.044624 0.217 117.057312 0.505 118.065002 1.082 119.047729 0.627 120.044357 0.445 125.107262 0.604 127.122704 36.557999 127.125252 0.415 127.128403 0.324 127.132774 0.519 128.0495 0.676 129.044678 0.546 135.055222 0.277 143.060287 0.451 145.039658 0.237 146.034698 0.4 147.042664 0.815 149.038376 0.325 149.709244 0.66 149.712448 0.479 149.715958 1.372 149.720566 0.786 150.046387 0.286 151.054321 0.259 153.101974 6.426 169.064957 0.361 173.045837 0.297 173.522293 0.713 173.52626 0.684 173.52916 0.804 175.037689 0.259 175.050262 0.89 176.04538 0.245 178.065125 0.511 179.060547 0.256 185.022003 0.776 191.060211 0.515 192.068115 1.437 193.063477 0.413 193.076019 0.656 194.071228 0.508 195.079102 0.374 200.045731 1.153 203.0327 0.45 203.06044 0.361 204.068451 0.576 205.076111 16.527 206.071609 0.33 207.079254 0.556 218.056381 0.22 218.071335 3.068 219.07933 3.783 220.087067 1.25 228.055466 0.235 230.071411 1.491 231.079269 8.053 232.087097 12.524 233.071228 0.226 234.066345 0.321 244.074615 0.405 245.08226 20.875999 246.066269 5.735 246.090164 2.946 247.074188 0.983 259.074158 0.73 260.081818 20.749001 273.077301 17.247 274.085175 7.299 276.077362 0.252 289.108765 0.597 301.072174 2.129 302.079895 30.083 317.016876 0.529 317.08139 0.69 317.085449 0.427 317.095001 0.567 317.103241 100.0 317.120422 0.544 317.124847 0.489 443.218781 6.689 END IONS BEGIN IONS TITLE=CCMSLIB00010130947 PEPMASS=443.219 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=MCE-DRUG NAME=Theliatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1 INCHI=InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1 INCHIAUX=FSXCKIBROURMFT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130947 SCANS=1223 84.080544 0.568 96.080536 0.869 97.088425 0.497 110.096184 1.627 118.064972 0.696 127.122482 33.472 127.132774 0.519 149.709244 0.66 149.721329 0.786 153.101791 5.112 173.52916 0.804 175.0504 0.718 200.046112 0.75 231.079285 1.114 232.086884 0.847 245.081528 0.817 246.090271 0.773 259.074646 0.655 260.081787 6.827 273.077148 2.437 274.085144 5.578 289.108948 0.597 301.07196 2.129 302.079773 23.65 317.016876 0.529 317.103271 100.0 443.218781 6.689 END IONS BEGIN IONS TITLE=CCMSLIB00010130948 PEPMASS=443.219 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=MCE-DRUG NAME=Theliatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1 INCHI=InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1 INCHIAUX=FSXCKIBROURMFT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130948 SCANS=1224 127.122444 55.126999 127.132645 0.772 149.721329 1.294 153.101562 4.573 317.10321 100.0 443.218781 11.016 END IONS BEGIN IONS TITLE=CCMSLIB00010130949 PEPMASS=443.219 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=MCE-DRUG NAME=Theliatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1 INCHI=InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1 INCHIAUX=FSXCKIBROURMFT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130949 SCANS=1225 84.080544 1.165 96.080536 1.784 97.088425 1.02 110.096184 3.337 118.064972 1.428 127.122765 10.82 149.709244 1.354 153.102127 5.673 173.52916 1.65 175.0504 1.473 200.046112 1.539 231.079285 2.285 232.086884 1.739 245.081528 1.677 246.090271 1.585 259.074646 1.344 260.081787 14.008 273.077148 5.0 274.085144 11.445 289.108948 1.225 301.07196 4.369 302.079773 48.525002 317.10318 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130950 PEPMASS=443.219 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=MCE-DRUG NAME=Theliatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1 INCHI=InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1 INCHIAUX=FSXCKIBROURMFT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130950 SCANS=1226 127.122475 22.638 127.132889 0.519 153.10173 5.112 317.016876 0.529 317.103333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130951 PEPMASS=549.15 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=MCE-DRUG NAME=455264-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(Nc2nccc3c2cncc3)cc1)NC1=C(Br)C(=O)C12CCCCC2 INCHI=InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1 INCHIAUX=QCYAXXZCQKMTMO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130951 SCANS=1227 53.038647 3.013 55.017887 19.058001 55.02103 0.723 55.054268 1.877 65.038467 0.585 67.054214 12.223 79.054192 10.722 81.033455 5.522 81.06987 4.49 91.054207 1.755 93.06974 2.517 95.049019 1.76 95.085495 24.34 103.054314 0.85 105.069908 8.454 106.06514 3.163 115.054352 0.944 120.08078 3.185 121.089005 0.83 123.080284 58.951 130.065247 1.073 131.060699 0.847 131.072739 0.872 132.080399 0.716 133.064667 1.831 146.071747 0.577 146.09671 1.095 147.055679 0.619 147.104477 0.758 148.075775 1.475 149.083511 1.953 149.709915 1.182 149.715057 2.24 149.717712 1.883 149.723389 0.613 162.091644 1.293 173.515686 0.974 173.521606 0.865 173.523666 1.7 173.526382 1.08 173.533951 0.755 174.091492 1.129 192.069244 0.724 207.09375 0.75 219.079865 1.438 220.087509 4.249 222.102844 4.036 222.125549 0.727 232.087616 1.803 233.095001 6.54 234.102875 100.0 235.110519 12.614 236.108643 0.836 244.086975 0.497 246.102798 32.757 247.110367 4.242 248.089111 0.665 248.118408 22.264999 249.125931 1.053 250.097656 29.798 250.129089 0.641 258.102661 2.573 260.118225 2.154 261.115845 2.33 263.12973 3.493 264.113983 0.699 273.113922 7.103 274.097931 6.897 275.129547 4.302 276.150024 4.559 278.129242 12.145 291.100952 0.715 292.108521 2.923 292.143158 0.588 319.119171 3.689 320.139221 6.975 347.149719 25.809999 367.190033 0.823 395.184875 0.896 469.223083 8.618 549.148865 37.960999 549.248962 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00010130952 PEPMASS=549.15 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=MCE-DRUG NAME=455264-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(Nc2nccc3c2cncc3)cc1)NC1=C(Br)C(=O)C12CCCCC2 INCHI=InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1 INCHIAUX=QCYAXXZCQKMTMO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130952 SCANS=1228 53.038658 3.013 55.017895 19.058001 55.02103 0.723 55.054283 1.877 65.038467 0.585 67.054222 12.223 79.054192 10.722 81.033463 5.522 81.06987 4.49 91.054207 1.755 93.06974 2.517 95.049019 1.76 95.085503 24.34 103.054314 0.85 105.069908 8.454 106.06514 3.163 115.054352 0.944 120.08078 3.185 121.089005 0.83 123.080284 58.951 130.065247 1.073 131.060699 0.847 131.072739 0.872 132.080399 0.716 133.064667 1.831 146.071747 0.577 146.09671 1.095 147.055679 0.619 147.104477 0.758 148.075775 1.475 149.083511 1.953 149.709915 1.182 149.724365 0.613 162.091644 1.293 173.515686 0.974 173.533951 0.755 174.091492 1.129 192.069244 0.724 207.09375 0.75 219.079865 1.438 220.087509 4.249 222.102844 4.036 222.125549 0.727 232.087616 1.803 233.095001 6.54 234.102875 100.0 235.110519 12.614 236.108643 0.836 246.102814 32.757 247.110367 4.242 248.089111 0.665 248.118408 22.264999 249.125931 1.053 250.097672 29.798 250.129089 0.641 258.102661 2.573 260.118225 2.154 261.115845 2.33 263.12973 3.493 264.113983 0.699 273.113922 7.103 274.097931 6.897 275.129547 4.302 276.150024 4.559 278.129242 12.145 291.100952 0.715 292.108521 2.923 292.143158 0.588 319.119171 3.689 320.139221 6.975 347.149719 25.809999 367.190033 0.823 395.184875 0.896 469.223083 8.618 549.148865 37.960999 549.248962 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00010130953 PEPMASS=549.15 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=MCE-DRUG NAME=455264-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(Nc2nccc3c2cncc3)cc1)NC1=C(Br)C(=O)C12CCCCC2 INCHI=InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1 INCHIAUX=QCYAXXZCQKMTMO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130953 SCANS=1229 53.038658 3.013 55.017895 19.058001 55.02103 0.723 55.054283 1.877 65.038467 0.585 67.054222 12.223 79.054192 10.722 81.033463 5.522 81.06987 4.49 91.054207 1.755 93.06974 2.517 95.049019 1.76 95.085503 24.34 103.054314 0.85 105.069908 8.454 106.06514 3.163 115.054352 0.944 120.08078 3.185 121.089005 0.83 123.080452 58.951 130.065247 1.073 131.060699 0.847 131.072739 0.872 132.080399 0.716 133.064667 1.831 146.071747 0.577 146.09671 1.095 147.055679 0.619 147.104477 0.758 148.075775 1.475 149.083511 1.953 149.709915 1.182 149.724365 0.613 162.091644 1.293 174.091492 1.129 192.069244 0.724 207.09375 0.75 219.079865 1.438 220.087509 4.249 222.102844 4.036 222.125549 0.727 232.087616 1.803 233.095001 6.54 234.10289 100.0 235.110519 12.614 236.108643 0.836 246.102814 32.757 247.110367 4.242 248.089111 0.665 248.118408 22.264999 249.125931 1.053 250.097672 29.798 250.129089 0.641 258.102661 2.573 260.118225 2.154 261.115845 2.33 263.12973 3.493 264.113983 0.699 273.113922 7.103 274.097931 6.897 275.129547 4.302 276.150024 4.559 278.129242 12.145 291.100952 0.715 292.108521 2.923 292.143158 0.588 319.119171 3.689 320.139404 2.134 347.150726 1.51 367.190033 0.823 395.184875 0.896 END IONS BEGIN IONS TITLE=CCMSLIB00010130954 PEPMASS=549.15 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=MCE-DRUG NAME=455264-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(Nc2nccc3c2cncc3)cc1)NC1=C(Br)C(=O)C12CCCCC2 INCHI=InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1 INCHIAUX=QCYAXXZCQKMTMO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130954 SCANS=1230 123.079681 18.483999 173.515686 2.565 234.102127 2.17 320.138885 7.791 347.149384 36.342999 469.223022 10.06 549.148926 100.0 549.248962 2.189 END IONS BEGIN IONS TITLE=CCMSLIB00010130955 PEPMASS=549.15 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=MCE-DRUG NAME=455264-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(Nc2nccc3c2cncc3)cc1)NC1=C(Br)C(=O)C12CCCCC2 INCHI=InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1 INCHIAUX=QCYAXXZCQKMTMO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130955 SCANS=1231 123.080093 100.0 173.533951 2.422 234.102661 10.545 320.139282 22.382999 347.149841 82.831001 469.223114 27.658001 549.148804 45.964001 END IONS BEGIN IONS TITLE=CCMSLIB00010130961 PEPMASS=180.087 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=MCE-DRUG NAME=2-Amino-2-Deoxy-D-Glucopyranose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130961 SCANS=1237 41.038628 3.522 42.033859 5.316 43.017883 4.114 43.041744 0.441 43.054321 0.429 44.013115 0.455 44.0495 31.479 44.051636 1.025 45.033482 3.267 53.038589 2.703 54.03384 2.436 55.01783 3.115 55.041668 0.306 55.054234 1.057 56.049458 13.258 57.033466 3.253 57.057343 0.304 58.028748 1.676 58.065113 0.694 60.044338 30.132 60.048691 0.654 61.028347 3.324 68.049423 4.149 68.997093 0.206 69.033424 8.971 69.057281 0.56 70.028648 1.125 70.065102 5.754 71.012733 0.208 71.049126 0.514 72.042107 0.381 72.044319 64.216003 72.048431 1.212 72.051369 0.964 73.028358 0.823 74.060074 0.268 80.049416 3.015 81.033463 1.293 82.028725 0.361 83.012794 0.213 83.036514 0.303 84.044312 38.576 84.046654 0.474 84.049835 0.766 84.053123 0.577 85.028336 16.02 85.030769 0.293 85.052231 0.368 86.059998 2.964 87.999977 0.234 88.03936 0.281 89.99839 1.144 90.054878 1.441 96.044334 5.806 97.028389 4.261 97.052238 0.97 98.060005 9.919 99.044044 0.672 100.039299 0.361 100.075653 0.271 101.002998 4.591 101.023399 0.288 102.006248 3.012 102.054878 2.984 103.038826 0.595 108.044334 1.384 109.028381 1.08 114.054901 5.466 115.038948 0.903 116.070526 0.889 119.999886 1.086 126.054939 10.71 127.03894 3.856 129.005386 0.699 132.065567 0.499 144.065582 22.181999 145.049545 1.28 149.715652 0.673 149.718918 0.47 157.01123 0.655 162.068192 0.304 162.076187 100.0 162.088196 1.598 162.100754 0.693 162.108536 0.65 180.086853 8.693 180.104507 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010130962 PEPMASS=180.087 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=MCE-DRUG NAME=2-Amino-2-Deoxy-D-Glucopyranose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130962 SCANS=1238 41.03854 3.38 42.033779 5.316 43.017803 4.114 43.054333 0.429 44.012997 0.455 44.049416 31.479 44.051636 1.025 45.033413 3.267 53.038498 2.703 54.033657 0.776 55.017719 3.115 55.054123 1.057 56.049358 13.258 57.033344 2.965 58.028664 1.29 58.065002 0.684 60.044224 30.132 60.048691 0.654 61.028248 3.324 68.049278 4.149 69.033279 7.801 70.028534 1.125 70.064926 4.514 72.044189 50.374001 72.048668 1.212 72.051369 0.964 73.028214 0.781 80.049232 2.073 81.033264 1.237 84.044197 38.576 84.049835 0.766 84.053123 0.577 85.028191 14.568 86.059853 2.266 89.99839 1.144 90.054703 0.952 96.04422 5.806 97.028282 4.261 98.059868 9.919 99.043945 0.672 101.002998 4.591 102.006248 3.012 102.054764 2.984 103.038795 0.595 108.044106 1.384 109.028282 1.08 114.05481 5.466 115.038864 0.903 116.07045 0.889 119.999886 1.086 126.054848 10.71 127.038849 3.856 129.005386 0.699 132.065475 0.466 144.065552 22.181999 145.049576 1.28 149.719437 0.47 157.01123 0.655 162.076172 100.0 162.088196 1.598 162.100754 0.693 162.108536 0.65 180.086853 8.693 180.104507 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010130963 PEPMASS=180.087 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=MCE-DRUG NAME=2-Amino-2-Deoxy-D-Glucopyranose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130963 SCANS=1239 41.038532 10.737 42.033779 16.888 43.017796 13.068 43.054333 1.362 44.012997 1.446 44.049419 100.0 44.051636 3.255 44.052803 2.339 45.033413 10.377 53.038498 8.586 54.033657 2.467 55.017727 9.894 55.054119 3.358 56.049358 42.116001 57.033352 9.419 58.028622 4.099 58.065002 2.173 60.044239 63.830002 61.028255 10.558 68.049294 13.182 69.033287 24.782 70.028534 3.573 70.064941 14.341 72.044205 62.561001 73.028214 2.479 80.049309 6.586 81.033287 3.407 84.044205 19.080999 85.028214 9.367 86.059883 1.29 89.99839 3.636 96.044235 6.291 97.028259 5.038 98.059944 3.035 END IONS BEGIN IONS TITLE=CCMSLIB00010130964 PEPMASS=180.087 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=MCE-DRUG NAME=2-Amino-2-Deoxy-D-Glucopyranose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130964 SCANS=1240 41.038593 0.355 44.049446 1.723 55.017776 0.372 56.049389 0.931 57.033344 0.748 60.044235 23.934999 60.04792 0.408 60.049717 0.524 61.028255 0.822 68.049263 1.29 69.033234 1.262 70.064941 1.319 72.044205 32.726002 72.048676 0.696 72.051407 0.637 73.028305 0.399 80.049217 0.924 81.033203 0.72 84.044212 31.943001 84.04982 0.609 84.053307 0.577 85.028198 9.985 86.059822 1.128 90.054771 0.748 96.044205 4.388 97.02829 2.445 98.059883 7.149 99.043892 0.665 101.002998 4.591 102.006241 3.012 102.054817 2.25 103.038712 0.399 108.044235 0.951 109.028305 1.08 114.054779 4.336 115.038719 0.652 116.070465 0.889 119.99984 1.086 126.05484 10.606 127.038841 3.618 132.065369 0.365 144.065536 22.181999 145.049591 1.28 157.011414 0.475 162.076141 100.0 162.088196 1.598 162.100754 0.693 162.108536 0.65 180.086807 8.693 180.104507 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010130965 PEPMASS=180.087 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=MCE-DRUG NAME=2-Amino-2-Deoxy-D-Glucopyranose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130965 SCANS=1241 43.017868 0.786 44.049374 5.156 55.017658 1.479 55.054131 0.807 56.049332 3.889 57.033329 2.328 58.028793 0.799 60.044205 56.036999 60.047867 1.216 60.049679 1.084 61.028225 3.25 68.049263 4.296 69.033272 5.834 70.064903 5.284 72.044167 93.68 72.04866 2.254 72.051346 1.792 73.02816 1.222 80.049118 2.25 81.033287 2.3 84.044182 71.738998 84.049843 1.424 84.05291 0.912 85.028183 27.091 86.059868 4.214 90.054642 1.77 96.04422 10.798 97.028282 7.923 98.059853 18.445999 99.044006 1.25 101.002998 5.998 102.006271 3.212 102.054726 5.55 103.038849 1.107 108.044022 2.573 109.028252 1.833 114.054832 10.164 115.038963 1.679 116.070427 1.386 119.999954 1.538 126.054848 19.917999 127.038857 7.171 129.005386 1.3 132.065552 0.867 144.065567 35.480999 145.049545 1.941 149.719437 0.873 157.011093 1.217 162.076248 100.0 180.087021 4.167 END IONS BEGIN IONS TITLE=CCMSLIB00010130966 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130966 SCANS=1242 44.049484 12.921 44.052998 0.274 58.279377 0.149 62.018459 0.501 62.036125 0.231 80.049538 0.147 91.054237 0.211 93.05732 0.367 94.065048 0.942 96.080765 0.385 117.057327 0.184 118.065109 0.22 130.065247 0.151 144.080765 0.263 149.705154 0.225 149.71138 0.208 149.712708 0.448 149.715317 0.723 149.718689 0.429 149.720978 0.153 149.723587 0.143 149.727264 0.204 152.062164 0.267 153.069672 0.186 156.080811 0.144 163.054459 0.466 164.06221 0.249 165.070023 0.567 167.073135 0.214 169.065002 0.178 171.91568 0.704 173.52327 0.392 173.52565 0.35 173.526566 0.151 173.529007 0.271 176.062302 0.571 177.057678 0.221 177.069962 0.177 179.073196 0.141 180.081009 1.024 185.038483 0.144 187.054459 0.973 188.049759 0.188 188.062286 0.694 189.070084 5.175 189.926193 0.911 190.065338 0.951 190.077896 0.663 191.073166 0.487 191.085739 0.475 192.081024 0.488 193.088699 0.315 194.096512 0.746 195.10463 0.194 200.062271 0.691 201.07016 0.276 202.06543 0.181 202.077927 0.915 203.073227 1.846 203.085907 0.173 204.081039 2.684 205.088852 0.384 206.096771 0.436 211.054581 0.849 212.04985 0.571 212.062378 0.33 213.057648 0.422 213.070206 1.734 214.065475 2.431 214.078003 0.215 215.073288 1.614 215.085815 0.301 216.081116 18.841999 217.076614 0.187 217.088943 25.093 217.101288 0.168 218.08429 0.322 218.086853 0.249 218.096725 40.529999 218.109177 0.282 219.080841 0.223 219.10463 6.791 220.076065 0.233 220.112396 0.795 224.06221 0.135 225.057617 0.224 226.065536 0.216 226.078247 0.184 227.073303 1.139 228.081085 4.14 229.088898 2.853 230.096832 2.524 231.104691 3.244 232.098755 0.194 232.112427 25.207001 233.100861 0.586 233.106323 0.532 233.109451 0.386 233.114853 0.274 233.120224 76.099998 233.13121 0.259 233.133972 0.434 234.12793 0.475 236.049728 0.213 238.065445 1.677 239.073257 1.309 240.081085 9.608 241.088882 7.341 242.09668 7.469 243.104523 9.184 244.112366 23.753 245.105301 0.237 245.108093 0.161 245.120178 41.838001 245.132019 0.177 245.134903 0.301 246.128082 3.049 247.135941 1.167 248.084106 0.6 248.114456 0.314 248.124359 0.234 248.128494 0.674 248.131454 0.463 248.143677 100.0 248.155624 0.513 248.158752 0.638 248.204529 0.534 249.930237 0.472 254.096756 0.163 256.112366 0.317 258.128082 2.78 259.136047 0.89 260.127319 0.357 260.130463 0.232 260.137604 0.501 260.143707 53.431 260.156494 0.257 260.159821 0.339 289.170441 0.49 291.186279 29.622 END IONS BEGIN IONS TITLE=CCMSLIB00010130967 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130967 SCANS=1243 44.049484 16.757999 44.052998 0.356 62.018459 0.649 93.057404 0.47 94.065048 1.222 96.080765 0.5 171.91568 0.913 173.5224 0.509 173.525543 0.377 173.529007 0.351 180.08136 0.49 189.926193 1.182 192.08136 0.349 194.096497 0.843 204.080917 0.839 217.089539 1.127 218.096939 10.461 219.104843 5.282 220.112152 0.505 230.097351 1.872 231.105194 1.366 232.112747 10.929 233.10022 0.76 233.120529 41.800999 234.127563 0.366 243.104965 1.466 244.112701 12.817 245.120483 32.183998 246.128326 3.954 247.136078 1.43 248.084106 0.778 248.114456 0.407 248.143845 100.0 248.204529 0.693 249.930237 0.612 258.128235 3.605 259.136292 1.155 260.143921 51.539001 289.170441 0.635 291.186279 38.417 END IONS BEGIN IONS TITLE=CCMSLIB00010130968 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130968 SCANS=1244 44.049492 40.089001 44.052998 0.851 62.018459 1.553 93.057404 1.124 94.065063 2.923 96.080643 1.196 173.529007 0.839 180.08136 1.173 192.08136 0.834 194.096436 2.018 204.080917 2.008 217.089539 2.697 218.096939 25.027 219.104843 12.636 220.112152 1.207 230.097351 4.479 231.105194 3.269 232.112717 26.145 233.10022 1.818 233.120499 100.0 243.104965 3.508 244.112701 30.660999 245.120468 76.995003 246.12822 9.459 247.135895 2.052 248.114456 0.974 248.14389 24.530001 258.128143 8.625 259.136292 2.762 260.143951 6.262 END IONS BEGIN IONS TITLE=CCMSLIB00010130969 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130969 SCANS=1245 44.049431 5.847 94.065025 0.648 171.91568 0.913 173.523285 0.483 189.926147 1.182 194.096588 0.505 232.113373 0.383 233.120682 7.491 234.127563 0.366 245.120529 14.21 246.129318 0.447 247.136307 1.43 248.084213 0.778 248.143936 100.0 248.204529 0.693 258.128662 0.715 260.144073 51.539001 289.171234 0.427 291.186584 4.255 END IONS BEGIN IONS TITLE=CCMSLIB00010130970 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130970 SCANS=1246 44.049622 1.697 96.080894 0.464 173.521561 0.531 173.525543 0.393 189.926239 1.17 233.120834 1.231 245.120468 2.458 247.135727 0.47 248.084 0.73 248.143753 100.0 249.930237 0.639 260.143768 48.639999 289.169922 0.663 291.186218 40.116001 END IONS BEGIN IONS TITLE=CCMSLIB00010130971 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130971 SCANS=1247 44.049496 40.089001 44.052998 0.851 62.018459 1.553 93.057404 1.124 94.065063 2.923 96.080643 1.196 173.529007 0.839 180.08136 1.173 192.08136 0.834 194.096436 2.018 204.080917 2.008 217.089539 2.697 218.096939 25.027 219.104843 12.636 220.112152 1.207 230.097351 4.479 231.105194 3.269 232.112717 26.145 233.10022 1.818 233.120499 100.0 243.104965 3.508 244.112701 30.660999 245.120453 76.995003 246.12822 9.459 247.135895 2.052 248.114456 0.974 248.143921 24.530001 258.128143 8.625 259.136292 2.762 260.143951 6.262 END IONS BEGIN IONS TITLE=CCMSLIB00010130972 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130972 SCANS=1248 44.049431 5.847 94.065025 0.648 171.91568 0.913 173.522522 0.451 189.926147 1.182 194.096588 0.505 232.113373 0.383 233.120682 7.491 234.127563 0.366 245.120529 14.21 246.129318 0.447 247.136307 1.43 248.084213 0.778 248.143936 100.0 248.204529 0.693 258.128662 0.715 260.144073 51.539001 289.171234 0.427 291.186584 4.255 END IONS BEGIN IONS TITLE=CCMSLIB00010130973 PEPMASS=291.186 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=MCE-DRUG NAME=AZATADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1 INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130973 SCANS=1249 44.049622 1.697 96.080894 0.464 173.521561 0.531 189.926483 1.17 233.120834 1.231 245.120361 2.458 247.135727 0.47 248.084 0.73 248.143753 100.0 249.930237 0.639 260.143768 48.639999 289.169922 0.663 291.186218 40.116001 END IONS BEGIN IONS TITLE=CCMSLIB00010130974 PEPMASS=305.141 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=MCE-DRUG NAME=Flupirtine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) INCHIAUX=JUUFBMODXQKSTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130974 SCANS=1250 42.010071 0.236 42.03392 0.34 43.02916 2.419 43.041748 0.368 44.036976 0.84 49.022545 0.227 51.023045 0.12 52.018234 8.929 53.026047 15.765 54.033886 2.09 55.041698 0.747 56.964626 0.393 57.013535 16.198999 59.029186 5.095 61.010639 0.294 62.015102 0.488 63.022938 7.962 65.038574 0.151 67.029083 0.206 68.036896 1.429 69.044724 0.586 70.052551 1.062 71.060379 0.376 77.013443 1.424 78.021271 0.235 79.020966 0.303 79.029091 8.25 80.036888 30.374001 80.039108 0.387 81.013489 0.566 81.044731 0.347 82.052567 1.237 83.029137 32.873001 83.031342 0.565 89.038574 2.725 94.040016 0.279 95.047806 3.378 96.055649 11.58 97.039696 0.13 97.063461 5.576 104.024361 0.837 105.03212 0.107 106.040016 7.206 107.047813 11.842 108.055634 0.21 109.040413 0.55 109.044792 89.429001 109.048813 0.724 109.052094 1.492 109.055603 0.107 109.058121 0.872 109.062241 0.89 110.071182 0.309 119.085487 0.276 121.048523 0.132 121.050919 5.314 121.053673 0.114 122.034988 0.16 122.05349 0.134 122.058723 23.700001 122.063904 0.204 122.067093 0.259 123.04274 1.657 123.066559 26.18 123.06868 0.282 123.070694 0.213 123.074989 0.278 124.074364 29.105 124.076569 0.247 124.079124 0.224 124.082695 0.486 132.016876 0.212 137.08194 0.249 141.022079 0.763 149.045807 0.292 149.711502 0.104 149.714203 0.489 149.718124 0.49 150.046494 0.37 150.053665 68.010002 150.056244 1.095 150.059189 0.541 150.063538 0.416 163.0616 0.395 167.056702 0.652 168.064407 1.041 173.522766 0.28 173.528412 0.414 196.053177 0.683 196.062775 0.5 196.095749 100.0 196.106018 0.219 196.129669 0.551 196.138046 0.713 199.053711 0.569 209.103928 0.422 259.099396 2.083 305.14151 19.146 END IONS BEGIN IONS TITLE=CCMSLIB00010130975 PEPMASS=305.141 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=MCE-DRUG NAME=Flupirtine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) INCHIAUX=JUUFBMODXQKSTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130975 SCANS=1251 49.022545 0.227 56.964626 0.393 61.010639 0.294 79.020966 0.303 80.036789 1.837 83.028976 2.39 96.055504 1.129 97.063339 0.983 106.039986 0.883 107.047768 4.141 109.044754 89.429001 109.052124 1.492 109.058121 0.872 109.062241 0.89 110.071182 0.309 119.085487 0.276 121.05088 0.654 122.058731 17.615999 122.067093 0.259 123.066559 17.997999 123.074989 0.278 124.074348 27.629999 124.082695 0.486 132.016876 0.212 137.08194 0.249 141.022079 0.763 149.045639 0.26 149.714218 0.489 149.717957 0.49 150.053741 46.723999 150.064102 0.416 163.0616 0.395 167.05687 0.652 168.064468 0.702 173.522171 0.254 173.528412 0.414 196.053177 0.683 196.062775 0.5 196.09581 100.0 196.129669 0.551 196.138046 0.713 199.053711 0.569 209.103928 0.422 259.099396 2.083 305.14151 19.146 END IONS BEGIN IONS TITLE=CCMSLIB00010130976 PEPMASS=305.141 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=MCE-DRUG NAME=Flupirtine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) INCHIAUX=JUUFBMODXQKSTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130976 SCANS=1252 49.022545 0.227 109.044907 43.167 123.067703 0.213 124.0746 0.968 132.016876 0.212 141.022156 0.763 149.717957 0.49 150.053833 5.823 163.061966 0.225 168.064621 0.329 173.528412 0.414 196.053207 0.683 196.062653 0.5 196.095825 100.0 196.129669 0.551 196.138199 0.713 199.053711 0.569 209.103775 0.422 259.099426 2.083 305.141479 19.146 END IONS BEGIN IONS TITLE=CCMSLIB00010130977 PEPMASS=305.141 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=MCE-DRUG NAME=Flupirtine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) INCHIAUX=JUUFBMODXQKSTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130977 SCANS=1253 56.964626 0.439 61.010639 0.329 79.020943 0.331 80.036789 2.055 83.028976 2.673 96.055504 1.262 97.063339 1.099 106.039986 0.987 107.047768 4.63 109.044731 100.0 109.052094 1.668 109.058174 0.975 109.062332 0.995 110.071182 0.345 119.085487 0.308 121.05088 0.732 122.058731 19.698 122.067093 0.29 123.066551 20.125999 123.074989 0.31 124.074356 30.896 124.082695 0.543 137.08194 0.278 149.045639 0.291 149.714218 0.547 150.053787 52.247002 163.061508 0.442 167.05687 0.729 173.522202 0.284 196.096161 1.446 END IONS BEGIN IONS TITLE=CCMSLIB00010130978 PEPMASS=305.141 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=MCE-DRUG NAME=Flupirtine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) INCHIAUX=JUUFBMODXQKSTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130978 SCANS=1254 79.020988 0.481 109.044655 78.927002 109.052193 1.18 109.058014 0.767 109.062012 0.59 122.058929 0.374 123.066505 1.946 124.074265 7.849 141.021912 0.556 150.053604 34.828999 150.064102 0.66 163.061432 0.458 168.064407 1.116 173.522141 0.371 196.053131 0.674 196.062973 0.46 196.095764 100.0 196.137772 0.648 209.104202 0.391 259.099365 1.38 305.141998 1.777 END IONS BEGIN IONS TITLE=CCMSLIB00010130979 PEPMASS=533.227 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=MCE-DRUG NAME=PONATINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130979 SCANS=1255 42.033909 1.785 43.041721 1.051 44.049561 7.072 51.023052 0.201 52.018291 2.204 53.026115 0.978 56.049534 1.89 58.065163 23.468 65.019691 0.185 65.026093 0.476 67.04171 0.714 70.065125 2.563 72.08078 0.308 77.038681 0.57 78.03392 0.319 79.029114 0.651 80.036949 0.567 83.060349 0.187 84.06823 0.323 91.054291 0.231 92.036995 0.496 95.049225 1.812 96.044487 0.601 97.039703 0.355 99.091583 3.942 101.107208 49.308998 101.110405 0.495 101.114731 0.646 101.119041 0.81 103.054321 0.359 105.044807 0.281 113.038651 0.942 114.046562 0.243 115.054306 1.096 117.069885 0.425 119.049225 0.391 125.038651 1.197 126.046486 4.584 127.054321 8.233 128.049561 0.853 129.044815 0.314 129.057449 0.179 132.05722 0.275 138.046585 0.48 139.041718 0.189 139.054321 5.228 140.049576 5.855 141.057434 0.364 143.049103 0.437 145.064926 11.434 146.060089 0.638 149.038696 0.534 149.706055 0.554 149.709106 0.26 149.712875 0.642 149.716339 1.343 149.718948 0.236 149.720749 0.288 149.724915 0.187 149.728531 0.434 150.046494 1.111 151.041687 0.236 151.054337 1.74 152.049591 2.089 152.06218 0.536 153.044937 0.305 153.057419 16.606001 154.065231 9.566 155.060471 5.997 157.052338 0.671 163.041733 0.228 164.049667 0.976 165.044876 0.748 165.057541 0.589 166.05278 0.944 168.044617 0.187 168.068283 0.174 169.065002 9.575 170.060257 6.51 173.521408 0.697 173.524216 0.772 173.526794 0.626 175.041885 0.468 176.049774 0.3 176.062241 0.439 177.045227 0.217 177.057541 7.386 178.052826 0.734 178.060669 0.173 178.06543 8.193 179.060623 4.906 180.055893 1.016 180.068497 0.231 188.049805 0.279 189.044891 0.271 190.05278 0.28 190.065308 0.231 191.06076 0.233 192.068436 1.529 193.063995 0.274 194.060257 2.23 195.05545 0.937 196.075882 0.447 197.071167 0.447 202.052704 0.69 203.060638 4.677 203.073044 0.527 204.055939 0.953 204.068512 9.077 205.06456 0.245 205.07634 24.368999 206.071625 1.626 206.084229 0.434 208.063553 0.175 208.087296 0.347 215.060852 0.295 216.068466 0.265 217.063843 2.57 221.071213 0.22 229.064301 0.207 230.071655 12.988 231.065918 0.265 231.079483 36.354 232.087341 32.028 233.095032 1.099 236.082108 0.43 250.097824 8.548 260.06601 0.452 260.068909 0.238 260.082123 100.0 260.094635 0.529 260.098511 0.597 260.103088 0.265 260.145966 0.74 264.076843 0.366 433.12793 3.316 533.227966 4.489 END IONS BEGIN IONS TITLE=CCMSLIB00010130980 PEPMASS=533.227 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=MCE-DRUG NAME=PONATINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130980 SCANS=1256 56.049603 0.615 58.065155 2.465 70.065125 0.831 99.091423 3.714 101.107063 47.414001 101.114731 0.646 101.119041 0.81 140.049561 0.563 145.065109 1.269 149.706055 0.554 149.716507 0.441 149.728577 0.434 153.057587 0.552 154.065308 3.297 155.060577 0.707 170.060272 0.465 173.520599 0.697 173.527069 0.626 178.065598 1.711 179.060593 0.407 192.068253 0.415 204.068787 0.448 205.076477 10.677 208.087357 0.347 217.064026 0.726 230.071747 1.345 231.079666 14.677 232.087448 32.028 233.094818 0.808 236.082245 0.43 250.097839 8.548 260.082214 100.0 260.145966 0.74 264.076843 0.366 433.128143 3.316 533.227966 4.489 END IONS BEGIN IONS TITLE=CCMSLIB00010130981 PEPMASS=533.227 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=MCE-DRUG NAME=PONATINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130981 SCANS=1257 56.049603 1.057 58.065216 4.236 70.065125 1.427 99.091721 3.248 101.107407 27.562 140.049561 0.968 145.065109 2.181 153.057587 0.949 154.065308 5.666 155.060577 1.214 170.060272 0.799 173.527069 1.076 178.065598 2.941 179.060593 0.7 192.068253 0.713 204.068787 0.771 205.076477 18.349001 208.087357 0.597 217.064026 1.247 230.071747 2.311 231.079666 25.222 232.087448 55.040001 233.094818 1.389 236.082245 0.739 250.097839 14.689 260.082275 100.0 260.146149 0.6 264.076843 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010130982 PEPMASS=533.227 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=MCE-DRUG NAME=PONATINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130982 SCANS=1258 58.064899 0.572 99.091331 3.714 101.10701 47.414001 101.114853 0.646 101.119064 0.802 260.082214 100.0 260.145874 0.74 433.127991 2.371 END IONS BEGIN IONS TITLE=CCMSLIB00010130983 PEPMASS=533.227 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=MCE-DRUG NAME=PONATINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130983 SCANS=1259 99.091331 5.255 101.106987 100.0 101.114586 1.256 101.119019 1.883 149.706055 1.288 149.716507 1.025 149.728577 1.009 173.520599 1.621 260.082153 53.208 433.128235 7.706 533.227966 10.433 END IONS BEGIN IONS TITLE=CCMSLIB00010130984 PEPMASS=561.228 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=MCE-DRUG NAME=Quizartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1 INCHI=InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) INCHIAUX=CVWXJKQAOSCOAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130984 SCANS=1260 41.038666 0.912 42.033909 14.228 43.054337 0.347 44.049549 1.414 45.033485 1.012 46.791218 0.286 46.793602 0.294 53.038631 0.158 55.041698 1.38 56.049332 3.272 57.057098 4.358 58.065006 0.906 62.356487 0.278 62.360268 0.287 68.0494 1.555 70.064995 18.882999 70.06881 0.57 71.072685 0.321 81.033546 0.198 84.080582 6.754 86.059715 6.955 86.096176 2.439 87.067558 14.957 87.073845 0.283 87.076973 0.37 88.075409 1.264 96.0028 0.426 96.080551 0.293 97.010666 0.841 100.075439 1.661 103.041634 0.594 104.049561 0.889 106.065262 0.159 114.08036 0.285 114.086609 0.313 114.091217 100.0 114.095039 1.215 114.097466 0.356 114.099754 2.144 114.105553 1.741 114.109566 0.862 118.052666 0.527 120.044434 0.226 123.997734 0.223 125.005569 0.584 129.044739 0.26 130.052521 0.259 131.060532 3.703 132.044403 1.588 134.005951 0.269 141.10199 2.789 142.052628 0.14 149.695999 0.281 149.707458 0.557 149.710159 0.216 149.712479 0.278 149.715759 1.082 149.718719 0.7 149.720993 0.282 149.723206 0.247 149.725342 0.218 149.727615 0.385 149.731644 0.2 151.008698 0.959 155.047638 0.266 157.039688 2.236 158.047455 0.139 162.000931 0.217 164.017029 0.134 173.520966 0.272 173.523666 0.708 173.525833 0.528 173.527863 0.541 176.004105 0.134 183.042801 0.611 189.01181 0.479 192.068314 0.154 201.02446 0.146 202.032593 0.145 210.037537 0.303 218.071732 0.205 226.032425 0.21 227.027557 0.614 239.040253 3.378 246.066376 0.348 247.074097 0.158 249.035522 0.138 250.043732 0.209 251.027573 0.603 252.035507 0.518 253.043274 0.84 254.051285 0.262 255.059158 0.36 266.051178 0.535 276.089874 1.982 278.038727 1.957 279.046509 1.85 280.030548 0.19 280.05426 0.208 281.038147 0.561 281.062164 5.81 282.069794 0.924 306.033417 1.481 307.041504 8.782 308.049225 10.848 308.085205 0.382 334.064667 3.121 395.154327 1.68 421.133118 15.035 561.228271 13.295 END IONS BEGIN IONS TITLE=CCMSLIB00010130985 PEPMASS=561.228 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=MCE-DRUG NAME=Quizartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1 INCHI=InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) INCHIAUX=CVWXJKQAOSCOAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130985 SCANS=1261 42.033741 0.369 45.033314 0.478 46.791218 0.286 46.793602 0.294 56.049294 3.272 57.057098 4.358 58.064854 0.906 62.356487 0.278 62.360268 0.287 68.049225 0.788 70.064842 16.587 70.069344 0.57 71.072685 0.321 84.080452 6.754 86.059715 6.955 86.096069 2.439 87.067558 14.957 87.073845 0.283 87.076973 0.37 88.075409 1.264 96.080551 0.293 100.075439 1.661 114.08036 0.285 114.091072 100.0 114.099754 2.144 114.105553 1.741 114.109566 0.862 141.10199 2.789 149.695999 0.281 149.706909 0.557 149.727615 0.385 173.522888 0.669 173.528275 0.541 276.089874 1.982 281.062225 5.17 282.069672 0.912 306.033417 1.481 307.041656 8.782 308.049286 10.848 308.084808 0.381 334.064667 3.121 395.154327 1.68 421.133118 15.035 561.228271 13.295 END IONS BEGIN IONS TITLE=CCMSLIB00010130986 PEPMASS=561.228 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=MCE-DRUG NAME=Quizartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1 INCHI=InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) INCHIAUX=CVWXJKQAOSCOAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130986 SCANS=1262 42.033741 0.369 45.033314 0.478 56.049255 3.272 57.05706 4.358 58.064854 0.906 68.04911 0.788 70.064804 16.587 70.069344 0.57 71.072685 0.321 84.080406 6.754 86.059692 6.955 86.096039 2.439 87.06749 14.957 87.073845 0.283 87.076973 0.37 88.075325 0.958 96.080551 0.293 100.075325 1.333 114.08036 0.285 114.091003 100.0 114.099815 2.144 114.105469 1.741 114.109528 0.862 141.10199 1.453 173.522247 0.596 276.089874 1.982 281.062225 4.673 282.069489 0.912 306.033508 1.481 307.041718 8.782 308.049377 10.848 334.064758 2.189 421.133514 1.299 END IONS BEGIN IONS TITLE=CCMSLIB00010130987 PEPMASS=561.228 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=MCE-DRUG NAME=Quizartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1 INCHI=InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) INCHIAUX=CVWXJKQAOSCOAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130987 SCANS=1263 62.356487 2.094 62.360268 2.156 114.091003 10.039 141.101364 2.384 149.695999 2.117 149.706909 4.189 149.727615 2.895 173.528275 4.069 395.154236 4.801 421.132904 20.278999 561.228271 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010130988 PEPMASS=561.228 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=MCE-DRUG NAME=Quizartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1 INCHI=InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) INCHIAUX=CVWXJKQAOSCOAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130988 SCANS=1264 46.791218 0.348 46.793602 0.358 56.04945 0.997 57.057213 1.692 68.04953 0.365 70.064934 7.972 84.080559 3.926 86.059784 3.0 86.096138 1.25 87.06765 12.44 88.07547 1.54 100.075531 2.023 114.091156 100.0 114.09967 1.827 114.105675 1.458 114.109612 0.889 141.102051 3.397 173.523453 0.815 276.089874 0.628 281.062225 6.297 282.069977 0.671 306.033173 0.8 307.041595 10.138 308.049103 7.313 308.084808 0.464 334.064606 3.801 395.154358 2.046 421.133118 18.312 END IONS BEGIN IONS TITLE=CCMSLIB00010130989 PEPMASS=217.13 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=MCE-DRUG NAME=N-Acetyl-L-arginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130989 SCANS=1265 41.038597 0.903 42.033848 0.262 43.017887 8.084 43.029064 2.268 43.054226 1.432 44.013149 0.078 44.049461 0.802 46.028774 0.5 53.038597 0.448 54.280716 0.183 55.029011 0.855 55.05415 1.9 57.033527 0.101 60.044357 4.653 60.055599 7.822 61.010654 0.588 68.0494 1.159 70.056351 0.131 70.062813 0.112 70.065063 100.0 70.068634 2.232 70.071884 1.969 70.073898 0.89 70.076462 0.428 70.079018 0.242 71.04908 16.645 71.053329 0.388 71.055992 0.307 72.044411 0.972 72.055382 0.305 72.080666 10.253 73.063278 0.628 74.023598 9.133 78.996948 0.255 80.04953 0.103 81.033424 0.199 85.075966 0.34 86.060143 0.257 87.09166 0.148 88.03933 0.593 88.075638 3.57 95.060371 2.292 96.044281 0.082 96.080864 0.23 97.007553 0.582 97.076019 1.851 98.05999 1.534 99.044037 1.09 111.091751 1.402 112.07579 7.57 112.086929 6.298 112.093979 0.16 113.070976 7.089 113.080322 0.132 113.10743 0.558 114.055054 0.542 114.091446 5.372 114.102554 1.841 115.08667 16.872999 116.070679 22.445999 116.080215 0.2 130.086395 0.973 130.097626 3.239 131.118118 0.135 133.097458 0.296 139.000595 0.182 139.086823 1.579 140.070831 0.837 140.082169 0.5 141.066162 0.403 141.987457 0.122 149.715668 0.26 149.717316 0.228 154.097687 1.254 156.113235 0.374 157.011185 1.143 157.097321 14.978 157.101166 0.095 157.108521 0.168 158.050888 0.42 158.05722 0.327 158.070206 0.473 158.075485 0.104 158.081314 44.707001 158.089661 0.203 158.092651 9.475 159.076859 0.515 173.519272 0.125 173.524017 0.163 175.107849 0.11 175.11937 13.329 182.092819 1.038 183.076767 0.64 199.119492 2.271 200.10347 18.972 217.015121 0.223 217.081253 0.574 217.130112 80.560997 217.179947 0.527 217.193817 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010130990 PEPMASS=217.13 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=MCE-DRUG NAME=N-Acetyl-L-arginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130990 SCANS=1266 41.038513 0.903 42.033783 0.262 43.017811 4.915 43.029049 2.268 43.054157 1.432 44.049427 0.802 46.028767 0.5 53.038483 0.319 54.280716 0.183 55.02895 0.855 55.054111 1.9 60.044346 4.653 60.05558 7.822 61.010616 0.588 68.049255 1.159 70.056351 0.131 70.064987 100.0 70.069183 2.232 70.071884 1.969 70.073898 0.89 70.076462 0.428 70.079018 0.242 71.049026 16.645 71.053329 0.388 71.055992 0.307 72.044411 0.972 72.055382 0.305 72.08065 10.253 73.063278 0.628 74.023514 9.133 78.996857 0.255 81.033363 0.199 85.075851 0.317 86.060226 0.257 88.039322 0.495 88.075577 3.57 95.060371 2.292 96.080864 0.23 97.007385 0.391 97.075966 1.851 98.059921 1.534 99.043983 1.09 111.09182 1.402 112.075821 7.57 112.086922 6.298 112.093979 0.16 113.070976 7.089 113.080322 0.132 113.107452 0.558 114.055054 0.542 114.091461 5.372 114.102516 1.841 115.0867 16.872999 116.070702 22.445999 116.080215 0.2 130.086395 0.973 130.097641 3.239 131.118118 0.135 133.097458 0.296 139.000595 0.182 139.086838 1.579 140.070831 0.837 140.082169 0.5 141.066284 0.403 154.097687 1.254 156.11322 0.374 157.01123 1.143 157.097382 14.978 158.050888 0.42 158.05722 0.327 158.070206 0.473 158.081314 44.707001 158.092941 7.779 159.076859 0.515 173.519272 0.125 175.119476 13.329 182.092819 1.038 183.076767 0.64 199.119492 2.271 200.10347 18.972 217.015121 0.223 217.081253 0.574 217.130112 80.560997 217.179947 0.527 217.193817 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010130991 PEPMASS=217.13 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=MCE-DRUG NAME=N-Acetyl-L-arginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130991 SCANS=1267 41.038513 0.903 42.033783 0.262 43.017784 4.915 43.029015 2.268 43.054157 1.432 44.049381 0.802 46.02869 0.5 53.038483 0.319 55.02895 0.855 55.054077 1.9 60.044235 4.653 60.055458 7.822 61.010525 0.588 68.049255 1.159 70.064919 100.0 70.069183 2.232 70.071884 1.969 70.073898 0.89 70.076462 0.428 70.079018 0.242 71.04895 16.645 71.053329 0.388 71.055992 0.307 72.044212 0.457 72.055382 0.305 72.080574 10.253 73.063278 0.628 74.02346 9.133 78.996857 0.255 81.033363 0.199 85.075851 0.317 88.038979 0.199 88.075493 3.57 95.060257 2.292 96.080864 0.23 97.007385 0.391 97.075867 1.851 98.059845 1.534 99.043877 1.09 111.091522 0.263 112.075623 2.46 112.086761 3.478 113.070702 0.328 114.091164 0.536 114.102295 0.333 115.086502 2.758 116.070465 6.269 116.080231 0.193 130.097458 1.573 158.080978 0.875 158.093124 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010130992 PEPMASS=217.13 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=MCE-DRUG NAME=N-Acetyl-L-arginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130992 SCANS=1268 43.01823 0.678 43.029324 0.66 44.04966 0.358 46.028938 0.504 55.054489 0.38 60.044502 8.783 60.055744 15.409 61.010807 0.654 70.056351 0.294 70.065224 66.591003 71.049255 11.953 72.044495 2.175 72.080864 8.88 74.023796 3.89 86.060226 0.575 88.039459 1.107 88.07579 3.058 95.060516 4.845 97.076134 2.519 98.06015 0.951 99.044388 0.67 111.091904 3.136 112.075912 16.931999 112.087051 14.087 112.093979 0.359 113.071152 10.929 113.080322 0.295 113.107582 1.226 114.055168 1.212 114.091576 12.017 114.102615 4.118 115.086807 37.741001 116.070816 50.206001 130.086517 2.177 130.097778 7.244 131.118118 0.301 133.097458 0.663 139.000595 0.408 139.086975 3.532 140.070847 1.871 140.082352 1.118 141.06636 0.903 154.097748 2.806 157.011261 2.148 157.097473 23.962 158.050934 0.939 158.05722 0.732 158.070206 1.057 158.081406 100.0 158.092987 17.4 159.076935 0.865 173.519272 0.281 175.119537 29.813999 182.092987 1.255 183.077042 0.586 199.119522 1.613 200.1035 15.142 217.130157 30.952 END IONS BEGIN IONS TITLE=CCMSLIB00010130993 PEPMASS=217.13 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=MCE-DRUG NAME=N-Acetyl-L-arginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130993 SCANS=1269 54.280716 0.227 60.044266 1.708 60.055504 3.027 70.064995 13.335 71.049004 1.433 72.044441 0.219 72.08062 1.058 74.023598 0.385 88.075531 0.281 95.060318 0.789 97.075943 0.493 98.059998 0.235 111.091728 0.57 112.075745 3.124 112.086868 6.41 113.070869 8.8 113.10733 0.692 114.054916 0.572 114.091309 3.845 114.102386 1.147 115.086571 12.941 116.070541 9.235 116.080208 0.248 130.086227 0.82 130.097534 1.599 139.086685 1.778 140.070801 0.535 140.081955 0.492 141.066101 0.228 154.09761 1.12 156.11322 0.464 157.011215 1.418 157.097305 18.593 158.050827 0.335 158.081223 48.229 158.09285 6.074 159.076797 0.64 175.1194 13.479 182.092728 1.289 183.07666 0.795 199.119476 2.819 200.103455 23.549999 217.015121 0.277 217.081253 0.713 217.130096 100.0 217.179947 0.654 217.193817 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010130994 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=345304-65-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(CCCNCCCO)ccc1Cl INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24? INCHIAUX=HSQAARMBHJCUOK-GUHGBLDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130994 SCANS=1270 41.038792 0.464 42.033943 1.163 43.054344 0.541 44.049576 22.391001 46.581299 1.481 46.583992 2.15 46.968353 0.248 48.984016 0.762 50.015209 0.132 51.022972 4.511 53.002254 0.457 53.038624 0.49 55.054298 1.212 56.049553 1.942 58.028969 0.313 58.065201 18.329 58.06813 0.3 62.015068 0.17 63.022926 6.706 64.030762 0.174 65.038589 1.435 66.046402 0.143 67.05426 6.433 68.0495 1.712 69.069893 1.552 70.065147 39.560001 70.068871 0.613 70.074203 0.364 72.076218 0.196 72.080795 7.746 72.08564 0.25 72.983925 4.25 74.999588 0.88 77.038551 1.265 78.046356 0.351 79.054253 4.577 81.069901 10.861 82.065201 0.321 83.072998 0.808 83.085541 1.136 84.080788 0.257 86.060173 0.261 88.075752 1.203 89.038551 16.91 89.041008 0.212 90.046387 6.418 91.054222 3.547 93.069908 19.164 93.076538 0.287 95.049133 4.691 95.085571 1.468 96.983871 0.153 98.999588 9.045 102.046417 0.311 104.807373 0.244 105.03347 0.684 105.044754 0.338 105.069923 0.564 107.077156 0.213 107.085587 12.828 109.064766 0.202 113.038536 0.129 114.04644 0.177 115.054382 0.949 116.062057 0.538 117.057281 0.422 117.069939 0.668 118.041313 0.837 119.049316 1.671 119.086052 0.265 121.101242 6.202 124.007469 0.229 125.015266 16.129999 125.017349 0.19 128.061981 0.354 129.102448 0.239 130.065216 0.224 132.056992 0.148 135.0802 0.231 138.994873 0.285 139.054245 0.151 144.080917 0.322 145.064987 0.28 145.088745 0.277 147.117233 0.422 149.015305 0.819 149.132599 37.405998 149.135178 0.153 149.143127 0.658 149.713867 0.398 149.716873 0.477 149.719574 0.149 150.046387 0.17 151.018326 0.193 151.031036 2.572 151.039017 0.958 152.002502 0.151 152.062119 0.224 153.000839 0.126 153.002899 0.205 153.010269 77.678001 153.017471 0.265 153.041412 0.602 153.047195 1.014 153.069946 0.208 153.958939 0.229 154.06514 0.158 156.0569 0.126 163.031204 0.596 163.054367 0.191 164.143753 0.259 165.010452 0.45 165.046906 0.381 166.042175 0.346 167.02562 0.261 169.005417 3.141 172.075989 0.265 172.112183 0.306 173.083832 0.223 173.522247 0.291 173.524521 0.419 173.527756 0.372 177.010406 0.857 179.008087 0.255 179.026123 6.615 179.051727 0.24 180.0578 2.738 181.041779 4.544 191.025711 0.265 193.041748 4.556 194.03685 0.281 196.052887 0.321 200.107224 0.594 204.009521 0.215 208.052826 4.9 208.089294 0.3 210.068619 0.588 212.047867 0.839 214.063416 3.439 218.073578 2.393 218.116425 0.226 224.084259 9.627 226.063385 56.605999 226.115372 0.432 236.029236 0.209 236.084106 36.728001 236.10527 0.433 254.094681 18.468 330.162323 1.696 373.204834 0.876 401.235474 1.89 419.11322 0.561 419.14212 0.508 419.246185 100.0 419.378937 0.686 420.248871 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010130995 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=345304-65-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(CCCNCCCO)ccc1Cl INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24? INCHIAUX=HSQAARMBHJCUOK-GUHGBLDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130995 SCANS=1271 41.038815 0.464 42.033958 1.163 43.054344 0.541 44.049599 22.391001 46.581299 1.481 46.583992 2.15 53.002254 0.457 55.054348 0.494 56.049568 1.942 58.028969 0.313 58.065201 18.329 58.06813 0.3 65.038673 0.217 67.054268 6.433 68.0495 1.712 69.069908 1.552 70.065155 39.560001 70.068871 0.613 70.074203 0.364 72.076218 0.196 72.080795 7.746 72.08564 0.25 79.054276 4.577 81.069916 10.861 82.065201 0.321 83.073013 0.808 83.085541 1.136 84.080788 0.257 86.060173 0.261 88.075752 1.203 91.054283 2.004 93.069939 19.164 93.076538 0.287 95.049149 0.703 95.085594 1.468 104.807373 0.244 105.069969 0.564 107.077156 0.213 107.085602 12.828 115.054596 0.606 116.062096 0.303 117.069939 0.668 119.049316 1.671 119.086052 0.265 121.101257 6.202 125.015366 6.544 128.06189 0.24 129.102448 0.239 135.0802 0.231 138.994873 0.285 144.081009 0.322 145.064941 0.28 145.088837 0.262 147.117233 0.422 149.132629 37.405998 149.143127 0.658 151.031067 2.572 153.0103 77.678001 153.041412 0.602 153.047302 1.014 153.958939 0.229 163.031281 0.596 164.143753 0.259 165.010635 0.45 165.046906 0.381 166.042267 0.346 167.02562 0.261 169.005463 3.141 172.075989 0.265 172.112183 0.306 173.083832 0.223 173.524155 0.416 173.527756 0.372 177.010406 0.857 179.008087 0.255 179.026123 6.615 179.051727 0.24 180.057846 2.738 181.041794 4.544 191.025711 0.265 193.041779 4.556 194.03685 0.281 196.052887 0.321 200.107224 0.594 204.009521 0.215 208.052826 4.9 208.089294 0.3 210.068619 0.588 212.047867 0.839 214.063416 3.439 218.073624 2.393 218.116425 0.226 224.084259 9.627 226.063431 56.605999 226.115372 0.432 236.029236 0.209 236.084167 36.728001 236.10527 0.433 254.094681 18.468 330.162323 1.696 373.204834 0.876 401.235474 1.89 419.11322 0.561 419.14212 0.508 419.246185 100.0 419.378937 0.686 420.248871 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010130996 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=345304-65-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(CCCNCCCO)ccc1Cl INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24? INCHIAUX=HSQAARMBHJCUOK-GUHGBLDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130996 SCANS=1272 41.038815 0.597 42.033958 1.497 43.054344 0.696 44.049599 28.826 53.002254 0.589 55.054348 0.635 56.049568 2.501 58.028969 0.403 58.065201 23.596001 58.06813 0.386 65.038673 0.28 67.054268 8.282 68.0495 2.204 69.069908 1.999 70.065155 50.929001 70.068871 0.79 70.074203 0.469 72.076218 0.252 72.080795 9.972 72.08564 0.322 79.054276 5.893 81.069916 13.982 82.065201 0.413 83.073013 1.04 83.085541 1.462 84.080788 0.331 86.060173 0.336 88.075752 1.549 91.054283 2.58 93.069939 24.671 93.076538 0.369 95.049149 0.905 95.085594 1.89 105.069969 0.727 107.077156 0.275 107.085602 16.514 115.054596 0.78 116.062096 0.39 117.069939 0.86 119.049316 2.152 119.086052 0.341 121.101257 7.985 125.015366 8.425 128.06189 0.308 129.102448 0.308 135.0802 0.297 138.994873 0.367 144.081009 0.414 145.064941 0.361 145.088837 0.337 147.117233 0.544 149.132629 48.154999 149.143127 0.847 151.031067 3.311 153.0103 100.0 153.041412 0.775 153.047302 1.306 153.958939 0.295 163.031281 0.768 164.143753 0.334 165.010635 0.579 165.046906 0.49 166.042267 0.446 167.02562 0.336 169.005463 4.044 172.075989 0.342 172.112183 0.393 173.083832 0.287 173.527756 0.479 177.010406 1.104 179.008087 0.328 179.026123 8.516 179.051727 0.309 180.057846 3.525 181.041794 5.85 191.025711 0.341 193.041779 5.865 194.03685 0.362 196.052887 0.413 200.107224 0.765 204.009521 0.277 208.052826 6.308 208.089294 0.386 210.068619 0.757 212.047867 1.08 214.063416 4.428 218.073624 3.081 218.116425 0.291 224.084259 12.393 226.063431 72.873001 226.115372 0.557 236.029236 0.269 236.084167 47.283001 236.10527 0.557 254.094696 23.775 330.162323 2.184 373.204834 1.128 401.235657 2.433 419.246002 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010130997 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=345304-65-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(CCCNCCCO)ccc1Cl INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24? INCHIAUX=HSQAARMBHJCUOK-GUHGBLDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130997 SCANS=1273 46.581299 1.481 46.583992 2.15 104.807373 0.244 149.131927 0.483 173.524155 0.416 226.063171 0.378 254.094208 0.415 401.235107 0.955 419.11322 0.561 419.14212 0.508 419.246185 100.0 419.378937 0.686 420.248871 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010130998 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=345304-65-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(CCCNCCCO)ccc1Cl INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24? INCHIAUX=HSQAARMBHJCUOK-GUHGBLDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130998 SCANS=1274 41.038826 0.597 42.034004 1.47 43.054379 0.575 44.049629 28.826 44.051376 0.385 53.002266 0.581 55.05442 0.635 56.049618 2.399 58.02887 0.403 58.065239 23.596001 67.054321 7.982 68.04953 2.204 69.069939 1.999 70.065201 50.929001 70.068718 0.79 70.074211 0.436 72.080856 9.87 72.08564 0.322 79.054337 5.893 81.069969 13.851 82.065292 0.413 83.073074 0.99 83.085594 1.462 88.075798 1.532 91.054329 2.155 93.07 24.671 93.075287 0.367 93.077095 0.369 95.049324 0.905 95.085632 1.89 105.07 0.574 107.085693 16.183001 115.054565 0.78 116.062172 0.39 117.070091 0.86 119.049385 2.152 119.086067 0.341 121.101357 7.985 125.015457 7.581 128.061981 0.279 129.102386 0.308 135.08046 0.297 138.994873 0.367 144.080902 0.414 145.064865 0.361 145.088806 0.302 147.117538 0.544 149.132736 48.154999 151.031128 3.311 153.010406 100.0 153.04184 0.732 153.047363 1.306 163.031418 0.768 164.144043 0.334 165.010727 0.579 165.047043 0.49 166.042191 0.434 169.00563 3.97 172.075714 0.321 172.112183 0.393 173.083832 0.287 173.526901 0.452 177.010513 1.104 179.008163 0.328 179.026245 8.516 179.051727 0.309 180.057968 3.525 181.041916 5.767 191.02562 0.341 193.041901 5.865 194.037064 0.342 196.052826 0.413 200.107101 0.525 208.052994 6.155 208.089233 0.35 210.068817 0.704 212.04808 1.08 214.063583 4.428 218.07373 3.081 218.116425 0.291 224.084412 12.393 226.063583 72.873001 226.115677 0.462 236.029236 0.269 236.084335 47.283001 254.094894 23.775 330.162598 1.944 373.204803 0.95 401.236115 2.411 419.246307 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010130999 PEPMASS=506.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adavivint [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1 INCHI=InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37) INCHIAUX=AQDWDWAYVBQMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010130999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010130999 SCANS=1275 46.90591 1.462 56.246864 2.847 57.069561 22.066999 91.053902 2.951 127.054276 3.261 140.049484 1.493 145.064804 6.421 149.713959 9.622 149.716431 12.11 153.057312 2.094 154.065048 6.931 155.060425 5.16 164.049561 2.89 173.521179 4.278 173.524017 6.118 173.527725 3.824 181.076019 37.498001 182.084045 4.764 366.127747 6.042 377.119781 5.161 378.126617 3.813 393.138123 8.035 394.142365 17.275999 395.138916 3.192 420.149689 2.152 421.144379 12.045 422.152313 70.464996 423.135712 1.501 462.147217 3.755 478.204224 4.229 506.209564 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131000 PEPMASS=506.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adavivint [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1 INCHI=InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37) INCHIAUX=AQDWDWAYVBQMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131000 SCANS=1276 56.246864 2.847 57.069561 22.066999 91.053902 2.951 149.712799 3.474 173.520767 4.278 173.528015 3.824 181.075806 13.333 366.127747 6.042 377.119781 5.161 378.126617 3.813 393.138123 8.035 394.142365 17.275999 395.138916 3.192 421.144684 10.495 422.152679 47.722 462.147217 3.755 478.204224 4.229 506.209564 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131001 PEPMASS=506.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adavivint [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1 INCHI=InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37) INCHIAUX=AQDWDWAYVBQMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131001 SCANS=1277 57.069561 46.240002 91.053902 6.184 149.712799 7.279 173.520767 8.964 173.528015 8.012 181.075806 27.938 366.127747 12.66 377.119781 10.816 378.126617 7.99 393.138123 16.836 394.142365 36.200001 395.138916 6.689 421.144684 21.993 422.152679 100.0 462.147217 7.869 478.204224 8.861 506.209625 35.360001 END IONS BEGIN IONS TITLE=CCMSLIB00010131003 PEPMASS=506.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adavivint [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1 INCHI=InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37) INCHIAUX=AQDWDWAYVBQMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131003 SCANS=1279 57.069538 44.018002 91.053902 6.184 173.520767 8.964 181.075775 23.157 366.127472 12.66 377.119934 10.696 378.126038 6.838 393.137329 16.836 394.142181 36.200001 395.13858 6.689 421.14447 21.993 422.152344 100.0 478.204224 8.861 506.209167 31.997999 END IONS BEGIN IONS TITLE=CCMSLIB00010131009 PEPMASS=275.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ebselen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2ccccc2[se]n1-c1ccccc1 INCHI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H INCHIAUX=DYEFUKCXAQOFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131009 SCANS=1285 49.019081 0.27 50.015163 0.784 51.023003 3.703 53.038647 0.638 61.007336 0.508 63.022964 0.858 65.038605 14.158 66.046432 0.432 74.015083 0.479 75.022934 3.753 76.030769 1.327 77.038612 2.735 78.033859 3.53 79.915993 9.555 89.038589 0.354 90.033852 1.38 92.049507 11.725 92.923828 14.612 93.033485 0.643 94.041336 5.134 95.049164 9.174 96.044418 0.992 98.015099 0.33 103.041679 2.37 105.033516 7.54 105.044846 1.866 105.931648 6.756 106.028786 4.035 111.043999 1.462 113.038605 0.359 115.054214 2.114 116.923836 23.014 116.926361 0.293 122.015091 0.611 125.038681 0.762 127.054367 0.314 128.923813 0.508 129.931686 21.228001 129.934662 0.306 139.054306 3.51 140.049561 2.12 140.062057 1.203 140.923859 3.663 141.069778 2.196 142.939529 3.236 144.530319 0.688 144.955383 1.338 145.06488 0.523 149.713104 0.412 149.715698 0.993 149.717926 0.696 150.046478 4.816 151.054306 5.709 152.0495 0.475 152.06218 1.962 153.070068 0.348 154.939529 1.877 155.060333 0.301 155.939896 0.333 155.947327 77.146004 155.95401 0.479 156.9552 21.944 156.970001 0.558 165.057297 0.297 166.065323 5.499 167.073166 11.191 168.057419 0.292 168.080856 2.291 169.064941 23.971001 169.950577 13.697 170.060257 0.822 173.51857 0.549 173.521439 0.276 173.524872 0.685 173.526596 0.289 177.057526 9.137 178.060684 0.288 178.065353 16.559 179.060577 5.203 179.07338 1.027 181.950104 0.893 182.95842 2.244 183.928085 0.741 183.942444 68.615997 183.951843 0.389 184.489578 0.621 184.950226 0.908 185.489334 0.73 194.060196 0.784 195.06813 21.028999 195.947906 0.673 196.065231 0.706 196.075928 100.0 197.945496 23.267 198.082489 0.424 198.953384 0.969 199.961517 1.965 206.484711 0.805 215.490112 0.87 215.956985 1.309 230.971405 0.897 231.979065 0.854 234.966095 0.772 246.989807 1.173 275.992645 96.142998 END IONS BEGIN IONS TITLE=CCMSLIB00010131010 PEPMASS=275.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ebselen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2ccccc2[se]n1-c1ccccc1 INCHI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H INCHIAUX=DYEFUKCXAQOFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131010 SCANS=1286 51.023056 1.481 53.038666 0.663 65.038612 14.726 77.038658 2.459 92.049515 12.195 92.92392 0.869 93.033485 0.669 94.041336 5.34 95.049164 9.542 103.041687 0.949 105.033516 7.843 105.044891 1.941 111.043999 1.521 141.069611 0.559 144.530319 0.716 144.955383 1.392 155.947418 28.747999 156.955261 11.47 156.970001 0.58 167.073181 6.412 168.080811 2.383 169.064774 1.505 169.950714 5.451 173.51857 0.571 178.06546 3.547 179.07338 1.068 181.950104 0.928 182.95845 1.548 183.928085 0.771 183.942566 41.035999 184.489578 0.645 184.950226 0.945 185.489334 0.76 195.068207 7.621 195.947906 0.7 196.075989 39.477001 197.945572 14.271 199.961517 2.044 206.484711 0.838 215.490112 0.905 215.956985 1.362 230.971405 0.933 231.979065 0.888 234.966095 0.803 246.989807 1.22 275.992645 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131011 PEPMASS=275.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ebselen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2ccccc2[se]n1-c1ccccc1 INCHI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H INCHIAUX=DYEFUKCXAQOFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131011 SCANS=1287 51.023056 3.92 53.038666 1.755 65.03862 38.964001 77.038643 6.506 92.049515 29.514999 92.92392 2.3 94.041367 14.13 95.049179 25.249001 103.041687 2.511 105.033539 15.124 105.044823 5.135 111.044052 3.442 141.069611 1.479 144.530319 1.894 144.955521 3.683 155.947418 76.066002 156.955246 30.348 156.970001 1.535 167.073151 16.966999 168.080719 5.195 169.064774 3.983 169.950668 14.423 173.51857 1.511 178.065475 9.385 179.07338 2.827 181.950104 2.457 182.958344 4.095 183.942535 100.0 184.950455 2.499 195.068054 8.201 196.075974 49.715 197.945557 14.12 199.961456 5.409 230.971405 2.468 231.978653 2.35 246.989548 2.533 275.992523 2.434 END IONS BEGIN IONS TITLE=CCMSLIB00010131012 PEPMASS=275.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ebselen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2ccccc2[se]n1-c1ccccc1 INCHI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H INCHIAUX=DYEFUKCXAQOFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131012 SCANS=1288 105.033165 1.08 156.954788 0.945 183.942169 1.048 195.067978 1.795 195.947906 0.7 196.075455 6.949 197.945129 3.83 206.484711 0.838 215.490112 0.905 275.992584 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131013 PEPMASS=275.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ebselen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2ccccc2[se]n1-c1ccccc1 INCHI=InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H INCHIAUX=DYEFUKCXAQOFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131013 SCANS=1289 65.038582 13.957 77.038681 2.822 92.049507 29.719 93.033485 1.631 94.041298 11.215 95.049126 8.024 105.033554 19.112 105.045074 1.666 111.043953 3.705 144.95517 2.32 155.947449 14.101 156.955307 24.400999 167.073242 7.6 168.080872 5.807 169.950806 7.512 178.065414 2.668 182.958572 3.286 183.928085 1.878 183.942612 100.0 184.489578 1.573 184.949982 2.216 185.489334 1.851 195.068329 18.572001 196.076096 96.199997 197.945694 34.777 199.961578 3.981 215.956985 3.318 231.979645 1.566 234.966095 1.957 246.990021 2.974 275.992981 36.159 END IONS BEGIN IONS TITLE=CCMSLIB00010131014 PEPMASS=318.181 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=MCE-DRUG NAME=BNC210 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1 INCHIAUX=BVRPESWOSNFUCJ-LKTVYLICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131014 SCANS=1290 41.038483 1.644 44.049397 9.565 45.044796 0.305 51.022984 0.384 53.00227 0.267 57.057102 0.637 58.064945 0.825 63.022938 0.578 65.038612 12.951 69.069672 20.138 69.074127 0.421 74.023651 0.649 77.038567 0.219 84.080849 0.172 86.096275 100.0 86.101814 1.471 86.105705 1.155 86.108437 0.789 89.038597 1.873 90.046425 1.626 91.054253 39.991001 91.056862 0.654 95.049171 1.119 103.054222 0.6 104.049484 0.292 105.044724 0.165 105.069931 0.244 109.064911 0.257 113.10733 4.059 115.05426 26.540001 116.0495 1.422 116.062065 3.691 117.05735 11.853 117.069908 5.329 118.065155 75.623001 118.067238 1.035 118.070099 0.676 126.046509 0.415 127.054329 0.621 128.04953 1.011 128.062012 0.168 130.065201 2.213 132.080765 3.098 134.06012 0.335 140.049606 0.683 141.057404 0.554 141.102249 2.95 142.065186 7.063 143.073013 18.646999 143.0755 0.216 144.044357 0.517 144.080826 16.855 145.06485 1.396 146.054703 0.512 146.060089 97.803001 146.062729 0.337 146.06694 0.722 149.713791 0.346 149.716263 0.516 149.719101 0.18 155.06041 0.731 159.091766 3.465 160.07576 0.922 170.060242 5.56 173.523239 0.483 188.060928 0.255 188.07077 62.945999 188.080765 0.357 188.109863 0.466 205.097488 54.847 272.176636 0.618 318.182373 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00010131015 PEPMASS=318.181 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=MCE-DRUG NAME=BNC210 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1 INCHIAUX=BVRPESWOSNFUCJ-LKTVYLICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131015 SCANS=1291 41.038483 1.644 44.049393 9.565 57.057102 0.637 58.064945 0.825 69.069664 20.138 69.074127 0.421 86.096275 100.0 86.101814 1.471 86.105705 1.155 86.108437 0.789 113.107254 0.868 115.054054 0.37 117.069542 0.541 118.064941 8.005 130.065277 1.335 132.080643 3.098 141.102234 2.95 142.064926 1.205 143.072891 0.998 144.044144 0.474 144.080734 6.713 146.059967 28.846001 159.091766 3.196 160.075577 0.422 170.060226 3.053 173.523438 0.45 188.07077 62.945999 188.109863 0.466 205.097488 54.847 272.176636 0.618 318.182373 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00010131016 PEPMASS=318.181 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=MCE-DRUG NAME=BNC210 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1 INCHIAUX=BVRPESWOSNFUCJ-LKTVYLICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131016 SCANS=1292 41.038483 3.313 44.049358 19.273001 57.057102 1.284 58.064945 1.662 69.069618 40.577999 69.074127 0.849 86.096146 100.0 86.102402 1.25 86.105598 2.07 113.107254 1.748 115.054054 0.745 117.069542 1.09 118.064941 16.129999 130.065063 2.69 132.080643 6.243 142.064926 2.428 143.072891 2.012 144.044144 0.954 144.08075 13.526 146.059967 58.125 159.091721 6.44 160.075577 0.85 170.060226 6.153 188.070862 15.754 END IONS BEGIN IONS TITLE=CCMSLIB00010131017 PEPMASS=318.181 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=MCE-DRUG NAME=BNC210 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1 INCHIAUX=BVRPESWOSNFUCJ-LKTVYLICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131017 SCANS=1293 44.049557 1.768 69.069824 5.262 86.096352 100.0 86.101631 1.471 86.10582 1.117 86.108521 0.772 130.065613 0.793 132.080673 0.677 141.102173 2.603 144.080521 0.422 146.060028 2.667 159.091721 2.359 173.523605 0.413 188.070679 62.945999 188.109863 0.466 205.097321 16.787001 END IONS BEGIN IONS TITLE=CCMSLIB00010131018 PEPMASS=318.181 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=MCE-DRUG NAME=BNC210 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1 INCHIAUX=BVRPESWOSNFUCJ-LKTVYLICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131018 SCANS=1294 44.049431 0.773 69.069702 2.222 86.096252 100.0 86.101723 1.115 86.105698 1.312 86.108353 0.896 130.065338 0.677 141.10228 3.352 159.092041 0.913 173.52327 0.512 188.070892 39.706001 205.097534 62.318001 272.176636 0.703 318.182373 5.793 END IONS BEGIN IONS TITLE=CCMSLIB00010131019 PEPMASS=364.166 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=MCE-DRUG NAME=Ozenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C INCHI=InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) INCHIAUX=XPIJWUTXQAGSLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131019 SCANS=1295 40.461735 1.234 40.463802 0.953 82.064949 1.493 170.060394 0.768 173.517197 1.297 173.523361 1.737 183.068069 0.839 195.069229 0.812 196.076172 2.042 207.068695 0.973 208.076248 1.048 209.084 2.138 210.092422 0.884 219.092728 1.219 220.07637 1.535 222.091858 0.995 232.100708 1.015 233.107956 1.718 234.09256 1.705 234.115677 3.901 235.086945 1.413 235.109467 0.744 245.072266 0.888 245.108337 0.732 247.087906 2.859 248.093735 1.449 248.11908 2.854 249.10173 3.178 249.127945 1.439 250.134811 1.939 251.117493 0.741 259.087189 5.492 261.102844 4.431 262.108154 4.096 263.106262 15.906 264.114136 6.635 264.150085 2.4 273.103241 3.127 274.110107 1.681 275.109436 1.052 276.114227 32.897999 276.148468 2.079 277.122528 7.182 278.101227 0.996 278.129791 81.828003 279.137939 1.105 280.145172 0.934 288.124146 0.759 289.133057 0.93 290.130005 13.241 292.145905 3.723 304.145874 4.212 320.175995 100.0 364.165649 65.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010131020 PEPMASS=364.166 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=MCE-DRUG NAME=Ozenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C INCHI=InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) INCHIAUX=XPIJWUTXQAGSLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131020 SCANS=1296 82.064949 1.824 170.060394 0.939 173.523361 2.123 183.068069 1.025 195.069229 0.992 196.076172 2.496 207.068695 1.189 208.076248 1.281 209.084 2.613 210.092422 1.08 219.092728 1.49 220.07637 1.876 222.091858 1.216 232.100708 1.241 233.107956 2.1 234.09256 2.084 234.115677 4.768 235.086945 1.727 235.109467 0.91 245.072266 1.085 245.108337 0.894 247.087906 3.493 248.093735 1.771 248.11908 3.488 249.10173 3.884 249.127945 1.759 250.134811 2.369 251.117493 0.906 259.087189 6.712 261.102844 5.415 262.108154 5.005 263.106262 19.438 264.114136 8.108 264.150085 2.933 273.103241 3.822 274.110107 2.054 275.109436 1.286 276.114227 40.203999 276.148468 2.54 277.122528 8.777 278.101227 1.218 278.129791 100.0 279.137939 1.351 280.145172 1.141 288.124146 0.928 289.133057 1.136 290.130005 16.181999 292.145905 4.55 304.145874 5.148 320.177002 8.148 END IONS BEGIN IONS TITLE=CCMSLIB00010131021 PEPMASS=364.166 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=MCE-DRUG NAME=Ozenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C INCHI=InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) INCHIAUX=XPIJWUTXQAGSLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131021 SCANS=1297 40.461735 1.234 40.463802 0.953 173.517197 1.297 320.175934 100.0 364.165649 65.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010131022 PEPMASS=364.166 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=MCE-DRUG NAME=Ozenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C INCHI=InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) INCHIAUX=XPIJWUTXQAGSLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131022 SCANS=1298 40.46175 1.255 40.463818 0.97 173.517197 1.319 320.175964 100.0 364.165649 66.293999 END IONS BEGIN IONS TITLE=CCMSLIB00010131023 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131023 SCANS=1299 41.0261 0.845 41.038662 3.223 42.033878 11.856 43.041725 2.87 43.054306 2.682 44.046875 1.399 44.049438 100.0 44.051647 5.57 44.053932 0.928 44.056633 0.208 45.0336 0.128 46.796932 0.722 46.799686 0.987 53.002033 0.316 53.038651 0.162 54.033886 0.155 55.041687 0.093 55.054283 0.395 56.049454 19.329 56.052605 0.296 57.057339 0.258 58.028748 0.139 58.061245 0.219 58.065056 47.195 58.06834 1.423 58.071716 0.503 60.04443 0.2 63.022919 0.192 67.041664 0.335 68.049507 0.162 70.065025 16.684999 70.069435 0.247 70.071747 0.321 71.07296 0.177 72.044319 32.823002 72.046661 0.215 72.048698 0.295 72.051437 0.287 72.080696 7.561 80.049362 0.387 82.065094 0.748 87.022934 0.209 88.039322 0.352 88.075317 3.369 89.038536 0.187 91.054192 0.095 100.066757 0.483 100.071747 0.454 100.075516 98.177002 100.078735 1.167 100.080788 0.249 100.083008 2.126 100.086975 1.953 100.090614 0.902 100.094986 0.428 100.099937 0.162 111.02285 0.128 113.038559 0.157 115.054245 1.202 116.070465 3.473 117.057228 0.361 118.064934 0.092 126.037247 0.319 126.046417 0.095 128.061981 0.157 128.070206 11.329 128.081055 0.187 128.087006 0.178 135.079224 0.451 137.038589 0.121 139.054291 1.037 148.087158 0.47 149.713791 0.165 149.715561 0.723 150.046631 0.189 152.062088 0.234 153.069824 0.305 154.06517 0.102 154.077515 0.114 155.085464 0.956 162.102753 0.219 163.054367 0.761 164.06218 1.673 165.069992 12.359 166.065094 0.135 167.073059 0.341 167.085785 0.525 168.080627 0.091 169.064972 0.124 169.088684 0.129 173.51799 0.285 173.521362 0.337 173.522644 0.304 173.524353 0.433 176.062271 0.485 177.070023 0.785 178.077866 2.255 179.07309 0.121 179.085693 0.662 180.080887 0.229 181.064911 0.166 181.088745 0.265 182.096558 0.393 183.080582 0.665 188.118408 0.236 190.065292 0.981 191.073059 0.699 192.080826 0.273 193.064972 5.533 193.086563 0.219 194.096466 0.229 195.08078 0.978 195.104248 0.124 196.075745 0.184 196.112259 0.252 203.073135 0.093 204.080978 0.397 205.088791 0.182 206.096725 2.1 208.112305 0.397 210.091583 0.307 218.076813 0.279 220.07605 0.468 222.091614 0.095 223.123337 0.226 225.078751 0.279 235.063065 0.133 236.071075 0.33 238.08667 0.898 240.102112 0.261 249.078751 0.246 250.086502 10.781 252.102188 0.531 253.097565 1.049 262.08667 0.373 264.090515 0.298 267.113007 13.042 277.098236 0.697 278.081848 0.238 279.112946 1.133 287.132904 0.965 288.141144 0.423 289.097961 0.578 291.112366 0.387 295.108215 0.51 307.108734 0.262 334.118866 2.135 378.143616 0.178 392.160614 0.21 394.1763 0.9 421.187378 47.629002 421.31839 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131024 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131024 SCANS=1300 42.033745 4.312 43.041573 0.254 44.046875 1.399 44.049343 100.0 44.051647 5.57 44.053932 0.928 44.056633 0.208 46.796932 0.722 46.799686 0.987 53.002033 0.316 56.049335 11.978 56.052605 0.296 58.061245 0.219 58.064949 47.195 58.068417 1.423 58.071716 0.503 70.064888 16.684999 70.069435 0.247 70.071747 0.321 72.044174 15.204 72.048698 0.295 72.051437 0.287 72.080566 4.21 80.049286 0.387 82.065063 0.645 88.07531 3.369 100.066757 0.483 100.07531 92.202003 100.083008 2.126 100.086975 1.953 100.090614 0.902 100.094986 0.428 100.099937 0.162 116.070221 1.818 126.037247 0.319 128.07019 11.329 128.081055 0.187 128.087006 0.178 135.079224 0.451 148.087158 0.47 162.102753 0.219 165.070114 1.441 167.085861 0.525 173.51799 0.285 173.520355 0.337 173.524918 0.349 188.118408 0.236 192.080826 0.273 193.06514 2.212 193.086563 0.219 195.08078 0.978 206.097046 0.724 208.112305 0.397 218.076813 0.279 220.07605 0.468 236.071075 0.33 238.08667 0.898 250.086639 2.118 252.102188 0.531 253.097641 1.049 262.08667 0.373 264.090515 0.298 267.113037 3.924 277.098358 0.697 278.081848 0.238 279.112946 1.133 287.132904 0.965 288.141144 0.423 289.097961 0.578 291.112366 0.387 295.108215 0.51 307.108734 0.262 334.118866 2.135 378.143616 0.178 392.160614 0.21 394.1763 0.9 421.187378 47.629002 421.31839 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131025 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131025 SCANS=1301 42.033787 5.128 43.041679 0.302 44.049423 100.0 44.051659 3.443 44.053921 1.075 53.002033 0.375 56.04937 14.243 56.052605 0.352 58.061245 0.26 58.064995 56.120998 58.068405 1.692 58.071716 0.598 70.064949 19.84 70.069527 0.294 70.071854 0.382 72.04422 18.08 72.048698 0.351 72.051437 0.341 72.080597 5.006 80.049286 0.46 82.065025 0.766 100.075539 42.764999 100.082687 0.865 100.087227 0.421 100.090805 0.401 116.07032 0.336 126.037247 0.379 128.070557 0.494 135.079224 0.536 148.087158 0.559 162.102753 0.26 165.070114 1.714 167.085861 0.624 173.518265 0.339 173.52034 0.352 188.118408 0.28 192.080826 0.324 193.06514 2.63 193.086563 0.261 195.08078 1.164 206.097046 0.861 208.112305 0.472 218.076813 0.331 220.07605 0.556 236.071075 0.392 238.086914 1.068 250.087128 2.518 252.102493 0.631 253.098038 1.247 262.08667 0.443 264.090515 0.354 267.113678 2.146 277.098572 0.829 279.113098 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010131026 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131026 SCANS=1302 42.033688 2.368 43.041462 0.249 44.046883 1.399 44.049301 100.0 44.051643 5.57 44.053947 0.928 44.056633 0.208 56.049232 3.206 58.064857 19.032 58.068439 0.698 70.064789 6.666 70.069313 0.187 70.071548 0.177 72.044029 3.912 72.080429 1.029 82.065208 0.175 88.075325 2.031 100.06675 0.483 100.075264 92.202003 100.083076 2.126 100.086952 1.953 100.090576 0.902 100.094986 0.428 100.099937 0.162 116.070244 1.818 128.070206 11.329 128.081055 0.187 128.087006 0.178 173.52037 0.337 238.086334 0.621 250.086334 2.095 252.101746 0.357 253.096954 0.612 267.112885 3.924 277.097809 0.28 278.081848 0.238 279.112915 1.133 287.132751 0.965 288.141144 0.423 289.097961 0.578 291.112366 0.387 295.108246 0.51 307.108734 0.262 334.11908 1.427 378.143616 0.178 392.160126 0.21 394.176453 0.57 421.187531 8.191 END IONS BEGIN IONS TITLE=CCMSLIB00010131027 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131027 SCANS=1303 42.033707 1.719 44.046864 1.429 44.049294 99.007004 44.051643 5.417 44.053932 1.074 46.796932 1.38 46.799686 1.886 56.049206 1.204 58.064835 8.411 70.064766 4.819 72.043991 1.439 88.075294 6.439 100.066765 0.548 100.075233 100.0 100.083069 2.202 100.086929 2.045 100.090561 1.15 116.070168 2.437 128.07016 14.715 173.517639 0.428 173.524918 0.668 250.086212 1.689 267.112762 4.39 279.112946 0.764 287.13327 0.688 295.108185 0.498 334.118713 4.081 392.161133 0.388 394.176178 1.72 421.187347 91.028 421.31839 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010131028 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131028 SCANS=1304 42.033787 5.128 43.041679 0.302 44.049423 100.0 44.051659 3.443 44.052734 2.255 44.053921 1.075 44.055302 0.444 53.002033 0.375 56.04937 14.243 56.052605 0.352 58.061245 0.26 58.064995 56.120998 58.068405 1.692 58.070091 1.112 58.071716 0.598 70.064949 19.84 70.069527 0.294 70.071854 0.382 72.04422 18.08 72.048698 0.351 72.051437 0.341 72.080597 5.006 80.049286 0.46 82.065025 0.766 100.075539 42.764999 100.082687 0.865 100.087227 0.421 100.090805 0.401 116.07032 0.336 126.037247 0.379 128.070557 0.494 135.079224 0.536 148.087158 0.559 162.102753 0.26 165.070114 1.714 167.085861 0.624 173.518265 0.339 188.118408 0.28 192.080826 0.324 193.06514 2.63 193.086563 0.261 195.08078 1.164 206.097046 0.861 208.112305 0.472 218.076813 0.331 220.07605 0.556 236.071075 0.392 238.086914 1.068 250.087128 2.518 252.102493 0.631 253.098038 1.247 262.08667 0.443 264.090515 0.354 267.113678 2.146 277.098572 0.829 279.113098 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010131029 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131029 SCANS=1305 42.033688 2.368 43.041462 0.249 44.046883 1.399 44.049301 100.0 44.051643 5.57 44.052635 3.124 44.053947 0.928 44.055229 0.487 44.056633 0.208 56.049232 3.206 58.064857 19.032 58.068439 0.698 58.070042 0.535 70.064789 6.666 70.069313 0.187 70.071548 0.177 72.044029 3.912 72.080429 1.029 82.065208 0.175 88.075325 2.031 100.06675 0.483 100.075264 92.202003 100.083076 2.126 100.086952 1.953 100.090576 0.902 100.094986 0.428 100.099937 0.162 116.070244 1.818 128.070206 11.329 128.081055 0.187 128.087006 0.178 173.520859 0.337 238.086334 0.621 250.086334 2.095 252.101746 0.357 253.096954 0.612 267.112885 3.924 277.097809 0.28 278.081848 0.238 279.112915 1.133 287.132751 0.965 288.141144 0.423 289.097961 0.578 291.112366 0.387 295.108246 0.51 307.108734 0.262 334.11908 1.427 378.143616 0.178 392.160126 0.21 394.176453 0.57 421.187531 8.191 END IONS BEGIN IONS TITLE=CCMSLIB00010131030 PEPMASS=421.187 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=MCE-DRUG NAME=AZD7986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1 INCHIAUX=AEXFXNFMSAAELR-RXVVDRJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131030 SCANS=1306 42.033707 1.719 44.046864 1.429 44.049294 99.007004 44.051643 5.417 44.052631 3.075 44.053932 1.074 44.055344 0.387 46.796932 1.38 46.799686 1.886 56.049206 1.204 58.064835 8.411 70.064766 4.819 72.043991 1.439 88.075294 6.439 100.066765 0.548 100.075233 100.0 100.083069 2.202 100.086929 2.045 100.090561 1.15 116.070168 2.437 128.07016 14.715 173.524918 0.668 250.086212 1.689 267.112762 4.39 279.112946 0.764 287.13327 0.688 295.108185 0.498 334.118713 4.081 392.161133 0.388 394.176178 1.72 421.187347 91.028 421.31839 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010131031 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131031 SCANS=1307 42.033894 0.479 44.979431 22.384001 51.02298 4.132 52.018284 0.435 53.013485 0.488 53.038635 5.069 54.033875 2.049 55.054256 0.538 57.987186 0.354 65.038589 9.022 66.033844 0.709 66.046387 0.52 67.041672 1.303 67.054237 1.231 68.049484 1.949 70.994987 1.281 71.783409 0.328 72.002831 4.695 73.010658 11.629 75.022949 0.405 77.038605 0.982 78.033821 7.972 79.029076 1.171 79.041649 0.977 79.054253 1.599 80.049484 5.84 81.044769 0.789 81.057365 0.564 82.065125 5.026 85.010719 0.679 88.021591 0.43 89.038582 0.442 91.041679 0.545 91.054253 0.639 92.049484 9.74 93.044754 0.48 93.057358 0.602 94.052612 0.403 94.065155 3.824 95.049194 0.946 95.060387 0.664 96.044395 3.208 97.010704 0.977 97.039688 0.408 98.00592 0.427 100.021561 5.767 104.049484 1.285 105.044731 1.843 105.057426 0.328 106.052505 0.451 106.065155 11.372 107.047844 1.151 107.06041 4.022 107.073006 0.46 108.055641 3.589 108.068192 0.712 108.080963 0.357 109.07605 0.553 110.060074 4.838 111.013802 0.447 112.021576 9.393 112.023918 0.339 113.029396 1.098 114.037262 0.542 115.054344 0.342 116.049492 0.365 117.044815 0.679 117.057327 0.592 118.052589 3.206 118.065193 1.228 119.048042 0.344 119.057976 0.35 119.060402 37.952 119.062698 0.653 120.055695 0.35 120.068329 0.359 120.080856 0.493 121.063499 0.792 121.076073 9.598 122.071312 2.583 123.001282 0.335 123.013771 1.52 123.055313 1.913 123.079086 1.311 124.021584 2.333 124.087006 0.908 125.070984 3.809 126.037231 28.438999 126.039581 0.346 128.049362 0.344 129.04483 0.361 130.065201 0.526 131.06044 1.505 131.072998 0.367 132.05574 0.644 132.068253 0.939 132.080826 1.275 133.063461 2.103 133.076141 0.484 133.088669 0.729 134.071365 17.502001 135.001175 0.415 135.055374 0.956 135.076111 0.355 135.079147 13.817 136.0215 0.545 136.086945 2.956 137.029449 5.781 138.037247 9.139 139.045029 2.313 140.049637 0.557 140.052933 19.24 143.060486 0.353 144.055664 1.795 144.068344 0.893 144.08075 0.357 145.063522 1.252 145.07608 2.237 146.07132 11.665 146.083908 0.755 146.096436 0.4 147.055298 0.567 147.079178 1.839 147.091736 1.849 148.009094 0.428 148.021545 0.941 148.086975 61.390999 148.112152 0.456 149.029434 1.686 149.042053 0.417 149.715622 2.7 149.718124 1.309 149.720688 0.458 150.0121 0.739 150.037308 10.898 150.102676 0.925 151.032578 0.638 151.04512 4.538 152.052948 4.19 154.065216 0.467 154.068573 2.599 155.060425 2.236 156.055725 0.79 156.068253 0.601 157.063568 0.939 157.076126 0.742 158.071381 2.278 159.079239 0.453 159.091812 0.885 160.087036 1.54 161.016968 0.966 161.094727 0.397 161.107391 1.052 162.102737 2.832 163.032562 0.884 164.040421 0.505 164.052994 3.495 165.048264 5.252 165.060623 0.354 166.06868 20.485001 167.076492 0.755 168.06842 0.348 169.076111 0.366 170.071442 1.057 171.079239 0.473 171.091873 1.09 172.087189 1.128 173.094986 5.413 173.521057 1.276 173.52446 1.298 173.526413 0.76 174.102753 1.403 175.032623 0.662 176.040283 0.313 176.118332 0.35 177.04834 2.082 180.059189 0.945 180.071732 0.581 181.066986 1.659 181.079559 1.316 182.074783 2.971 184.087143 4.152 185.09494 2.317 186.102798 8.814 187.032745 0.4 187.110687 0.421 188.027817 2.756 188.118378 44.300999 189.035675 2.277 189.048294 0.426 189.126221 1.228 190.043518 3.668 191.051392 0.851 191.063904 1.726 192.068359 0.373 193.063599 0.335 194.071548 1.026 196.087097 1.63 197.094971 1.162 198.102768 2.121 199.110626 0.712 200.118469 0.957 201.048294 1.251 202.056229 0.44 203.051315 0.826 204.05925 0.765 208.090652 0.651 215.129456 0.565 216.059387 1.418 217.079727 0.685 217.145111 1.966 218.062469 0.659 218.074951 96.045998 218.087631 0.411 227.063904 0.42 230.074997 1.728 242.074982 0.554 244.090607 9.788 253.145279 0.51 254.152893 0.666 260.109253 0.934 270.106354 0.894 285.11731 0.903 287.114044 0.602 287.132874 100.0 288.140747 24.587 421.181885 3.209 END IONS BEGIN IONS TITLE=CCMSLIB00010131032 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131032 SCANS=1308 70.994858 7.453 80.049324 5.402 82.064919 6.259 100.021461 9.681 106.064934 11.349 112.0215 6.385 124.087013 5.814 126.037102 34.514 134.071548 8.099 135.079086 26.112 136.086792 18.93 138.036926 10.764 139.044769 8.054 140.052948 15.12 148.086884 40.230999 152.05307 8.379 162.102798 18.132999 164.052979 15.818 165.048096 7.229 166.068634 10.906 173.52063 8.168 173.524063 8.311 174.102646 8.985 182.074158 5.022 186.1026 7.655 188.118362 25.627001 204.05925 4.899 218.074844 32.681999 244.090363 8.845 287.133179 100.0 288.141144 34.098 421.181885 20.546 END IONS BEGIN IONS TITLE=CCMSLIB00010131033 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131033 SCANS=1309 70.994858 18.527 80.049324 13.427 82.064919 15.557 100.021461 24.063999 106.064934 28.208 112.0215 15.871 124.087013 14.452 126.037102 85.790001 134.071548 20.131001 135.079086 64.905998 136.086914 47.053001 138.036926 26.754999 139.044769 20.02 140.052948 37.582001 148.086975 100.0 152.05307 20.827999 162.102798 45.071999 164.053131 39.318001 165.048096 17.968 166.068802 27.108999 173.521561 17.364 174.102646 22.332001 186.1026 19.027 188.118378 63.701 204.05925 12.178 218.074982 81.236 244.090591 21.983999 287.133118 15.612 END IONS BEGIN IONS TITLE=CCMSLIB00010131034 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131034 SCANS=1310 136.086472 7.173 148.086624 12.761 164.052734 10.152 166.068298 5.754 173.519333 6.787 173.524139 8.311 182.074158 5.022 188.118317 10.668 218.074615 17.796 244.090012 5.659 287.132996 100.0 288.141083 34.098 421.181549 8.31 END IONS BEGIN IONS TITLE=CCMSLIB00010131035 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131035 SCANS=1311 173.520889 16.403 173.523987 15.441 287.133606 100.0 288.141266 22.924999 421.182007 41.259998 END IONS BEGIN IONS TITLE=CCMSLIB00010131036 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131036 SCANS=1312 126.037186 85.716003 135.079147 59.560001 136.086945 51.875999 148.086975 100.0 162.10289 40.798 164.053314 37.731998 173.522186 33.140999 188.118484 54.848 218.07515 45.720001 END IONS BEGIN IONS TITLE=CCMSLIB00010131037 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131037 SCANS=1313 173.524139 16.120001 188.118896 8.429 218.074982 17.65 287.13327 100.0 288.141693 33.759998 421.180939 9.937 END IONS BEGIN IONS TITLE=CCMSLIB00010131038 PEPMASS=449.187 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=MCE-DRUG NAME=MBX-2982 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131038 SCANS=1314 173.523987 17.475 287.133728 100.0 288.141388 22.059999 421.181976 46.696999 END IONS BEGIN IONS TITLE=CCMSLIB00010131039 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131039 SCANS=1315 41.038666 3.189 42.033909 1.047 43.017921 22.950001 43.041725 1.533 44.049545 0.689 50.015167 1.169 51.022987 31.406 52.030834 0.195 53.002274 0.214 53.013489 0.124 53.038635 6.163 55.017891 12.644 56.049442 10.621 56.052559 0.295 58.028751 3.453 58.065121 29.089001 58.068119 0.342 59.049156 4.153 60.044437 0.278 61.028423 0.253 62.015114 0.203 63.022945 3.218 65.038582 16.391001 65.040611 0.205 67.017868 0.21 67.05423 0.338 68.049469 0.199 69.033539 0.183 73.028442 0.15 75.022896 0.216 76.030746 0.149 77.038582 33.953999 77.041191 0.366 78.04641 2.423 79.017929 0.229 79.054214 15.809 79.056259 0.169 81.033493 1.271 84.080666 9.601 86.023636 20.48 86.026016 0.258 86.060028 0.401 87.022911 0.135 88.039291 6.137 89.038574 1.894 90.046364 0.132 91.05423 38.735001 91.056839 0.609 93.069901 1.606 94.041328 0.158 95.049149 33.198002 95.052414 0.336 101.023331 3.748 102.046448 0.513 103.054237 4.632 104.06205 4.176 105.044746 6.0 105.069878 2.162 107.044891 0.517 107.049126 100.0 107.052864 0.923 107.056511 0.789 107.062294 0.633 107.065804 0.435 109.064774 1.435 114.054962 55.731998 114.05719 0.993 114.059669 0.533 114.063011 0.467 115.054245 7.491 116.062088 0.382 116.065712 0.131 116.070602 38.167 116.072701 0.556 116.075424 0.357 116.078499 0.338 117.057312 0.169 117.069893 10.923 117.071968 0.178 118.065117 0.157 119.049202 0.15 119.060402 0.171 119.080597 0.131 119.085548 25.825001 119.087669 0.384 119.095619 0.26 121.064751 0.998 126.046494 0.139 127.05426 0.199 128.062073 1.323 129.069901 2.031 130.050034 0.271 130.065201 0.201 131.049179 2.948 131.060349 0.133 131.073105 0.163 132.057037 3.93 136.075714 0.33 137.059784 0.164 142.065125 0.126 143.073044 0.773 145.064804 0.478 146.06015 0.269 146.096542 0.251 147.073563 0.432 147.080505 65.168999 147.087357 0.46 149.712814 0.223 149.715897 0.531 155.060272 0.126 157.064911 0.223 158.081268 36.533001 158.088913 0.231 158.096375 1.349 164.107132 4.256 173.518066 0.268 173.521957 0.222 173.525497 0.45 173.529404 0.28 176.107254 1.286 187.075455 0.126 192.138596 1.965 204.102234 0.579 205.086212 0.162 222.099625 0.273 222.112869 40.049999 349.21225 45.598999 END IONS BEGIN IONS TITLE=CCMSLIB00010131040 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131040 SCANS=1316 43.017761 2.401 55.017773 0.522 56.049381 21.481001 56.052559 0.639 58.028584 1.57 58.065048 28.489 58.068485 0.74 59.049011 2.015 77.03849 0.822 79.054008 2.73 84.080666 20.754 86.023499 8.422 88.039116 1.345 91.054031 3.48 93.070053 0.583 95.049011 2.095 101.023285 2.79 105.069794 1.566 107.049065 100.0 107.056641 1.705 107.062294 1.369 107.065804 0.94 109.064705 1.742 114.054932 81.342003 114.063011 1.009 116.070534 42.917 116.078499 0.731 117.06974 2.044 119.085472 15.165 119.095619 0.561 121.064728 1.814 129.069855 1.583 136.075684 0.671 145.064789 0.688 147.080566 34.816002 158.081314 21.993999 158.095627 0.543 164.107224 7.621 173.518066 0.578 173.526306 0.974 173.529404 0.606 176.10733 2.78 192.138596 4.249 204.102249 1.253 222.113052 73.158997 349.21225 98.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010131041 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131041 SCANS=1317 43.017742 2.401 55.017773 0.522 56.049328 21.481001 56.052559 0.639 58.028584 1.57 58.064957 23.256001 58.068481 0.74 59.04895 2.015 77.03849 0.822 79.054008 2.73 84.080574 16.337999 86.023438 8.422 88.039116 1.345 91.054031 3.48 93.070053 0.583 95.049011 2.095 101.023224 2.79 105.069794 1.566 107.049019 100.0 107.056602 1.705 107.062294 1.369 107.065804 0.94 109.06469 1.742 114.054863 52.554001 114.062889 0.594 116.070511 42.917 116.078499 0.731 117.06974 2.044 119.085442 15.165 119.095619 0.561 121.064728 1.814 129.069855 1.583 136.075684 0.671 145.064789 0.688 147.080551 34.816002 158.081329 20.865 164.107193 3.248 173.518753 0.531 173.526306 0.974 176.107544 1.285 192.138535 0.987 222.113464 6.505 END IONS BEGIN IONS TITLE=CCMSLIB00010131042 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131042 SCANS=1318 84.08075 1.925 114.055031 1.579 173.529404 0.615 192.138748 0.956 222.112854 15.067 349.212219 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131043 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131043 SCANS=1319 43.01783 0.851 56.049477 14.823 58.065125 35.023998 58.068489 0.626 59.049194 0.787 84.080727 25.514999 86.023628 4.716 101.023529 0.907 107.049133 66.528 107.056725 1.003 109.064713 1.466 114.054977 100.0 114.06308 1.24 116.07061 13.472 119.085579 5.76 147.080566 38.838001 158.081299 27.039 158.095627 0.667 164.107239 9.368 173.517441 0.711 176.107239 3.418 192.138565 5.223 204.102249 1.54 222.113052 89.939003 349.212524 4.869 END IONS BEGIN IONS TITLE=CCMSLIB00010131044 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131044 SCANS=1320 43.017715 2.944 56.04929 21.138 58.028568 2.068 58.064915 21.306 59.048882 1.954 77.03849 1.082 79.053932 2.895 84.080498 13.441 86.023376 9.951 88.03904 1.446 91.053947 3.826 95.048897 1.981 101.023125 1.989 105.069572 1.427 107.048943 100.0 107.056458 1.722 107.065872 1.109 109.064629 1.875 114.054779 48.339001 114.062714 0.708 116.070419 43.849998 117.069664 2.512 119.085342 14.981 121.064674 1.375 129.069611 1.168 145.064896 0.746 147.080444 31.518 158.081192 20.125999 164.10701 2.684 173.526306 1.283 176.10733 1.181 192.138214 0.844 222.113358 5.68 END IONS BEGIN IONS TITLE=CCMSLIB00010131045 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131045 SCANS=1321 84.08075 1.925 114.054993 1.579 192.138641 0.956 222.112686 15.067 349.211945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131046 PEPMASS=349.212 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=MCE-DRUG NAME=ROXATIDINE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131046 SCANS=1322 43.017723 1.135 56.049297 15.361 58.064915 32.134998 58.068489 0.835 59.049091 0.878 84.080475 25.355 86.023369 4.648 101.023331 0.963 107.048882 68.417 107.056725 1.339 109.064438 1.37 114.05471 100.0 114.06308 1.655 116.070358 15.7 119.085281 5.604 147.080276 38.176998 158.081009 27.207001 158.095627 0.891 164.106918 9.159 176.106995 2.876 192.138336 5.319 204.101578 1.367 222.112762 86.347 349.212646 3.999 END IONS BEGIN IONS TITLE=CCMSLIB00010131047 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131047 SCANS=1323 41.038685 1.053 42.033913 0.768 43.029175 15.516 44.013184 0.211 50.015156 1.214 51.00415 3.47 51.022995 2.936 52.018227 3.594 52.030827 0.321 53.038643 1.85 55.029144 0.974 57.033554 0.345 63.022961 1.505 65.002205 0.259 65.038605 12.162 66.009995 0.309 66.033829 0.344 67.054253 0.625 68.02433 100.0 68.026466 0.84 68.994659 0.902 69.033516 0.961 69.044746 1.698 72.024399 0.348 74.040108 0.285 75.010345 7.492 75.035309 0.231 76.018173 39.942001 76.020721 0.401 77.013397 0.287 77.01976 6.58 77.038589 5.788 78.046417 5.522 79.054276 4.218 83.049278 0.308 89.038574 0.466 91.010269 2.567 91.054253 34.673 91.056915 0.524 93.069931 1.688 94.02874 0.405 95.049171 9.231 99.035378 0.273 100.03054 0.404 102.046448 0.401 103.029083 24.191 103.031693 0.219 103.054268 4.577 104.06208 7.635 105.044769 1.681 105.070137 0.321 107.085609 3.766 107.093254 0.345 109.064888 0.392 111.994896 0.323 112.039436 0.222 115.054306 2.434 117.069977 4.424 119.041672 4.187 119.080505 0.385 119.085518 83.371002 119.090576 0.676 119.094894 0.607 119.100266 0.722 121.03968 45.563999 121.041725 0.242 121.044807 0.335 130.005447 0.538 133.06488 0.635 135.080215 2.813 138.992981 0.403 138.99765 0.235 139.00589 76.487 139.012329 0.599 139.047897 14.02 139.060623 0.421 142.041275 0.366 144.037003 0.763 149.713165 0.288 149.715576 1.03 149.71788 0.533 158.000732 0.446 161.063675 0.918 164.035095 0.258 164.043182 40.549999 173.522171 0.674 173.526642 0.733 217.069778 0.494 237.076981 0.445 240.056061 0.833 257.082306 0.647 260.04541 0.398 260.062073 55.048 277.04715 0.421 415.087524 20.367001 END IONS BEGIN IONS TITLE=CCMSLIB00010131048 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131048 SCANS=1324 43.029202 5.58 57.033554 0.795 68.024353 44.023998 69.033516 2.213 77.01989 1.659 79.054489 1.047 83.049278 0.709 91.010254 1.22 91.054283 8.159 103.054626 1.285 104.061897 1.204 105.070137 0.739 107.085609 8.672 107.093254 0.794 117.070152 2.73 119.041794 5.549 119.085388 100.0 119.094894 1.398 119.100266 1.663 121.039787 3.386 130.005417 1.238 133.06488 1.462 135.080215 6.477 138.992981 0.929 139.005951 64.343002 139.047943 32.278999 139.060623 0.969 144.037216 1.526 158.000732 1.027 161.063675 2.115 164.043289 69.783997 173.521133 1.553 173.527573 1.689 217.069778 1.137 237.076981 1.024 240.056061 1.917 257.082306 1.49 260.062134 65.908997 277.04715 0.969 415.087524 46.891998 END IONS BEGIN IONS TITLE=CCMSLIB00010131049 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131049 SCANS=1325 43.029202 6.949 57.033554 0.99 68.024353 54.827999 69.033516 2.755 77.01989 2.066 79.054489 1.304 83.049278 0.884 91.010254 1.52 91.054283 10.162 103.054626 1.6 104.061897 1.499 105.070137 0.92 107.085609 10.8 107.093254 0.989 117.070152 3.4 119.041794 6.911 119.08567 100.0 121.039787 4.216 130.005417 1.542 133.06546 1.53 135.080658 2.379 138.992981 1.157 139.005951 80.134003 139.047943 40.201 139.060623 1.207 144.037216 1.901 158.000732 1.279 161.063675 2.634 164.043289 86.911003 173.520584 1.602 173.527573 2.103 217.069778 1.416 237.076981 1.275 240.056061 2.387 257.082306 1.856 260.062134 82.084999 277.04715 1.206 415.088531 1.968 END IONS BEGIN IONS TITLE=CCMSLIB00010131050 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131050 SCANS=1326 119.085159 100.0 119.094894 1.398 119.100266 1.663 133.064392 1.462 135.080078 6.477 173.521576 1.553 415.087494 46.891998 END IONS BEGIN IONS TITLE=CCMSLIB00010131051 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131051 SCANS=1327 43.029224 6.261 68.024391 57.595001 69.033508 2.727 77.019928 1.771 91.010361 1.519 91.054329 10.788 103.054626 1.698 107.085625 9.227 117.070206 3.61 119.041847 6.683 119.085716 100.0 121.039749 4.476 133.065536 1.268 135.080719 2.525 139.005997 81.796997 139.048004 42.676998 144.03717 2.018 158.000351 1.358 161.063812 2.796 164.043304 92.264 217.069778 1.503 237.077057 1.294 240.055923 2.534 257.081818 1.97 260.062103 87.140999 277.046936 1.281 415.088043 2.089 END IONS BEGIN IONS TITLE=CCMSLIB00010131052 PEPMASS=415.087 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=MCE-DRUG NAME=Vorasidenib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F INCHI=InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1 INCHIAUX=QCZAWDGAVJMPTA-RNFRBKRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131052 SCANS=1328 119.085121 100.0 119.094894 1.398 119.100266 1.663 133.064392 1.462 135.080078 6.477 173.52211 1.553 415.087372 46.891998 END IONS BEGIN IONS TITLE=CCMSLIB00010131055 PEPMASS=462.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD0156 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1 INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3 INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131055 SCANS=1331 58.06498 28.438999 86.096207 100.0 173.517853 1.607 173.525787 1.959 462.250519 2.277 END IONS BEGIN IONS TITLE=CCMSLIB00010131057 PEPMASS=462.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD0156 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1 INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3 INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131057 SCANS=1333 58.064995 7.268 86.096252 100.0 173.517853 1.607 END IONS BEGIN IONS TITLE=CCMSLIB00010131058 PEPMASS=462.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD0156 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1 INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3 INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131058 SCANS=1334 58.065006 3.136 86.096146 100.0 173.525787 2.84 462.250519 3.302 END IONS BEGIN IONS TITLE=CCMSLIB00010131059 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131059 SCANS=1335 42.033882 0.634 43.029148 0.391 44.013168 0.71 44.049534 1.916 47.029202 0.202 48.024452 0.906 51.00415 0.264 51.022991 0.921 52.018196 0.298 53.038628 0.2 55.017918 0.803 55.029156 0.149 56.0369 0.374 56.049496 0.345 57.01355 3.598 59.029163 0.761 60.02441 0.69 61.514259 0.192 63.022945 1.727 64.018219 1.715 65.019714 1.001 65.038574 2.368 66.014946 0.159 67.017929 0.175 68.0131 12.42 68.049461 0.238 68.997116 4.468 70.028748 1.596 71.029137 0.567 73.044792 0.192 75.022926 0.657 75.035278 0.778 77.019707 0.85 77.038551 1.252 80.049438 0.516 81.013489 1.317 82.065102 0.389 83.029137 4.262 85.039558 0.181 85.044785 2.231 87.022926 0.695 89.039703 0.225 91.03537 2.059 91.054245 0.223 92.01313 1.072 92.049446 0.972 93.051041 0.207 94.028847 0.177 95.049118 1.418 97.039597 0.241 97.044769 0.34 99.022919 1.6 100.055649 0.635 102.046265 0.149 103.035339 0.627 103.054214 2.927 105.044708 0.272 105.051147 0.146 107.029152 3.663 108.036942 0.261 109.044823 0.429 110.059998 0.41 111.055168 0.177 112.053467 0.142 112.055717 6.394 112.058105 0.15 113.038818 0.728 115.035362 0.61 115.054268 2.535 117.057312 0.327 119.049156 0.277 120.061867 0.362 121.044838 0.589 123.03524 0.31 123.041595 0.182 123.060463 5.272 125.038589 4.456 125.041374 0.155 125.070908 0.556 126.04644 0.376 126.078735 0.139 127.054268 0.295 127.066597 0.264 128.049561 0.198 129.044754 0.399 130.065186 1.034 132.036972 0.236 132.061996 3.832 133.03891 0.173 133.04483 29.379 133.047012 0.231 134.040268 0.207 135.024124 0.647 135.047913 1.49 135.060532 0.882 140.068207 3.004 142.065247 0.443 143.04921 1.603 144.037003 0.731 145.044861 4.992 145.064819 0.491 146.0401 0.401 146.052689 1.702 147.060532 1.36 148.055817 1.64 149.03978 1.626 149.063675 0.294 149.702423 0.22 149.709747 0.336 149.713654 0.187 149.715698 0.793 149.723862 0.298 149.732346 0.205 150.071426 13.877 151.04158 0.188 151.055496 0.168 152.04953 2.085 152.068253 0.978 153.034576 0.153 153.044754 0.727 154.040024 0.142 155.060394 0.182 157.044876 1.137 158.039963 0.302 160.031937 0.145 161.039856 2.234 161.063583 0.248 161.076172 0.226 162.035049 2.933 162.071472 1.554 163.019104 1.251 163.05545 9.799 164.050797 0.412 167.079147 0.476 168.063232 0.518 169.052307 0.197 170.060211 4.341 171.043823 0.148 171.048004 2.881 172.055832 18.614 173.031158 0.215 173.039871 30.639999 173.051102 9.197 173.514801 0.313 173.51741 0.374 173.521286 0.206 173.524368 0.587 173.52623 0.495 173.531784 0.373 175.055511 1.08 175.068085 0.151 176.050888 1.217 177.058731 0.175 178.066376 0.757 180.044556 0.851 180.055832 0.707 180.063217 0.45 182.040314 0.484 185.039886 0.891 187.019043 0.247 188.050568 0.193 190.066528 1.313 195.074127 38.054001 195.084625 0.256 196.094696 0.19 198.03511 0.313 198.055145 2.406 199.042953 0.241 200.050842 12.929 210.035263 0.228 217.053604 0.677 218.04892 0.39 218.051483 0.265 218.061539 53.077999 218.071411 0.234 218.073898 0.301 219.069351 0.91 223.105515 22.066 226.050201 0.702 228.045837 5.939 233.072601 0.648 245.04834 0.226 245.072357 0.575 246.035309 0.717 246.041306 0.725 246.044159 0.529 246.056351 100.0 246.068207 0.399 246.071182 0.757 246.075226 0.267 246.089127 0.978 246.092407 1.873 246.101532 0.331 274.087769 4.826 440.123199 1.193 468.15387 9.406 END IONS BEGIN IONS TITLE=CCMSLIB00010131060 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131060 SCANS=1336 44.049541 1.152 52.018196 0.669 68.013054 1.169 91.035393 4.163 112.055786 4.703 132.062103 4.753 133.045029 3.062 140.068344 4.323 150.071411 7.257 152.068466 1.552 167.079071 0.863 168.063217 0.964 170.060486 1.44 172.056152 3.535 173.040253 2.512 173.514801 0.702 173.51741 0.839 173.525467 1.286 173.531784 0.837 176.051178 1.326 180.063171 0.842 190.066818 0.973 195.074341 30.528 198.055222 4.46 200.051071 5.41 218.061783 49.925999 219.069336 2.041 223.105743 19.24 228.045959 2.61 233.072601 1.453 245.072495 0.748 246.034821 1.607 246.056686 100.0 246.089127 2.193 246.101532 0.743 274.088226 5.254 440.123199 2.676 468.15387 21.099001 END IONS BEGIN IONS TITLE=CCMSLIB00010131061 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131061 SCANS=1337 44.04958 1.323 68.013054 1.342 91.035416 4.779 112.055779 5.398 132.062103 5.456 133.045029 3.515 140.068329 4.962 150.071396 8.33 152.068466 1.782 167.079147 0.939 168.063263 1.106 170.060486 1.652 172.056152 4.057 173.040253 2.884 173.51503 0.806 173.525467 1.477 173.532028 0.727 176.051178 1.522 180.063385 0.952 190.066818 1.117 195.074371 31.854 198.055161 5.119 200.051071 6.21 218.061813 56.137001 219.069336 2.343 223.105881 6.939 228.045959 2.997 233.072479 1.428 245.073105 0.859 246.034821 1.845 246.056732 100.0 274.088806 2.053 END IONS BEGIN IONS TITLE=CCMSLIB00010131062 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131062 SCANS=1338 52.018196 3.169 173.514572 3.272 173.53183 3.352 218.061447 8.069 223.105133 16.965 246.055618 13.005 274.086914 3.51 440.122375 11.222 468.15387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131063 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131063 SCANS=1339 44.049503 1.074 91.03537 3.057 112.055817 0.891 132.062119 0.95 140.06839 1.208 150.07164 0.705 167.078995 0.863 168.063156 0.787 173.51741 0.839 173.53157 0.837 180.062958 0.842 195.074326 30.528 198.055542 0.781 218.061783 49.925999 223.10582 19.24 233.072708 1.453 245.071869 0.747 246.056671 100.0 246.089127 2.193 246.101532 0.743 274.088196 5.254 440.123932 2.676 END IONS BEGIN IONS TITLE=CCMSLIB00010131064 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131064 SCANS=1340 44.04958 1.323 68.013054 1.342 91.035416 4.779 112.055779 5.398 132.062103 5.456 133.045029 3.515 140.068329 4.962 150.071442 8.33 152.068466 1.782 167.079147 0.939 168.063263 1.106 170.060486 1.652 172.056152 4.057 173.040253 2.884 173.525467 1.477 176.051178 1.522 180.063385 0.952 190.066818 1.117 195.074387 31.854 198.055161 5.119 200.051071 6.21 218.061813 56.137001 219.069336 2.343 223.105881 6.939 228.045959 2.997 233.072479 1.428 245.073105 0.859 246.034821 1.845 246.056732 100.0 274.088806 2.053 END IONS BEGIN IONS TITLE=CCMSLIB00010131065 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131065 SCANS=1341 52.018196 3.169 218.061447 8.069 223.105133 16.965 246.055618 13.005 274.086914 3.51 440.122375 11.222 468.153748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131066 PEPMASS=468.154 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=MCE-DRUG NAME=GSK3179106 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1 INCHI=InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31) INCHIAUX=IDXKJSSOUXWLDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131066 SCANS=1342 44.049503 1.074 91.03537 3.057 112.055817 0.891 132.062119 0.95 140.06839 1.208 150.07164 0.705 167.078995 0.863 168.063156 0.787 173.51741 0.839 180.062958 0.842 195.074326 30.528 198.055542 0.781 218.061783 49.925999 223.10582 19.24 233.072708 1.453 245.071869 0.747 246.056671 100.0 246.089127 2.193 246.101532 0.743 274.088196 5.254 440.123932 2.676 END IONS BEGIN IONS TITLE=CCMSLIB00010131067 PEPMASS=495.0 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=MCE-DRUG NAME=Endovion [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1n[nH]nn1 INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29) INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131067 SCANS=1343 52.030792 2.201 62.015106 1.968 63.022957 0.784 64.030754 0.821 65.02597 1.207 65.038559 0.646 76.030792 0.846 77.026009 2.654 77.038605 1.528 78.033821 1.517 78.046394 10.098 79.041634 8.779 80.049446 0.992 88.018181 0.808 89.025986 2.197 90.033821 1.68 91.041656 5.842 92.933372 0.951 95.03656 0.792 95.04911 1.218 103.041603 4.668 104.036888 10.603 104.049454 26.573999 105.044731 12.69 105.057251 18.223 106.052513 21.436001 116.036896 36.411999 116.93351 0.884 117.044777 0.921 118.052574 14.851 122.047394 0.725 130.040024 1.821 131.047699 19.128 132.055634 0.842 133.063431 100.0 133.06604 1.425 133.069305 0.824 139.047592 1.213 142.949142 2.827 149.701218 0.606 149.709061 1.218 149.714233 1.998 149.717148 2.655 149.723633 1.28 156.964767 1.193 157.960068 2.931 159.042709 31.545 167.944489 9.076 169.960144 3.381 173.521515 2.447 173.52449 2.517 173.526978 1.141 173.531586 2.001 182.955383 1.475 183.975815 37.016998 184.971069 1.29 194.955322 31.530001 195.963196 1.349 196.9711 12.272 209.966354 9.643 211.981964 5.7 212.966064 1.644 222.950409 45.821999 237.961288 9.579 239.9599 1.235 239.988312 54.140999 240.017517 1.219 240.960678 0.926 260.062042 1.614 265.967712 42.333 END IONS BEGIN IONS TITLE=CCMSLIB00010131068 PEPMASS=495.0 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=MCE-DRUG NAME=Endovion [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1n[nH]nn1 INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29) INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131068 SCANS=1344 104.049248 3.742 105.056976 9.07 106.052063 5.222 116.036484 3.848 131.047531 15.882 133.063248 82.885002 139.047592 2.241 159.042633 25.191999 167.944717 4.734 173.521164 4.519 173.531586 3.697 183.975815 23.802999 194.955276 18.924999 196.971176 10.444 209.966278 7.12 211.981934 4.021 222.950562 35.855999 237.961304 7.403 239.9599 2.282 239.988358 100.0 240.017517 2.252 260.062042 2.981 265.967804 78.190002 END IONS BEGIN IONS TITLE=CCMSLIB00010131069 PEPMASS=495.0 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=MCE-DRUG NAME=Endovion [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1n[nH]nn1 INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29) INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131069 SCANS=1345 104.049248 4.515 105.056976 10.943 106.052063 6.301 116.036484 4.642 131.047531 19.160999 133.063217 100.0 139.047592 2.704 159.042618 30.393999 167.944717 5.711 173.52179 5.452 183.975754 28.718 194.955276 22.833 196.971176 12.601 209.966278 8.591 222.950607 43.261002 260.062042 3.597 END IONS BEGIN IONS TITLE=CCMSLIB00010131070 PEPMASS=495.0 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=MCE-DRUG NAME=Endovion [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1n[nH]nn1 INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29) INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131070 SCANS=1346 133.063583 9.102 173.531586 3.697 183.976837 2.315 237.961319 3.989 239.988586 100.0 240.017517 2.252 265.968018 78.190002 END IONS BEGIN IONS TITLE=CCMSLIB00010131071 PEPMASS=495.0 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=MCE-DRUG NAME=Endovion [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1n[nH]nn1 INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29) INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131071 SCANS=1347 133.063202 25.797001 159.042679 5.849 173.520538 5.392 183.975662 6.806 211.981934 4.804 222.950378 9.016 237.961304 8.844 239.9599 2.726 239.988098 100.0 265.96756 76.607002 END IONS BEGIN IONS TITLE=CCMSLIB00010131072 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131072 SCANS=1348 41.038639 1.001 42.033894 4.372 51.022976 13.635 53.038616 1.399 55.017883 6.367 55.054245 38.022999 56.049458 19.42 63.022976 1.063 65.038589 1.114 67.054222 2.791 68.049461 1.792 70.028648 23.121 77.038506 8.65 79.0541 10.455 80.049461 1.462 82.028717 1.349 82.064995 3.423 83.012764 23.549999 84.044395 1.078 84.080688 65.385002 85.028336 7.36 86.096298 16.802999 89.038605 1.712 91.054031 11.503 94.065086 1.772 95.049049 14.58 96.007858 3.344 96.044464 1.201 96.080734 2.858 97.028427 1.345 98.023514 10.926 98.096298 7.906 99.018867 2.867 103.054115 10.669 105.044716 2.476 105.069763 90.698997 108.080772 1.363 110.023651 7.166 110.059937 9.252 112.039345 3.812 112.075752 2.151 114.054932 2.959 115.0541 23.712 117.069801 3.271 120.080681 14.491 122.096405 1.752 124.112015 33.651001 128.062012 3.304 129.069733 14.268 130.065247 2.957 132.080688 23.336 136.112106 5.131 138.054901 5.828 138.127701 7.487 140.070541 10.818 141.029404 7.479 142.06514 5.554 145.06485 1.137 146.059891 5.066 149.710083 0.996 149.713226 2.086 149.716415 6.279 149.722427 1.287 149.730194 1.06 150.127808 9.141 153.102036 3.29 154.065125 5.632 155.049133 2.998 155.072891 3.713 156.080887 16.330999 162.054794 2.973 164.070648 21.982 166.086365 11.833 167.117981 7.212 167.154465 3.717 168.081039 4.44 169.153214 2.112 169.170029 100.0 170.117706 1.487 172.075928 15.764 173.516083 3.937 173.51973 5.678 173.522385 5.203 173.525177 6.128 173.528824 5.529 173.533813 2.603 176.070648 2.694 179.082214 2.36 184.075958 32.143002 195.149231 2.109 207.076691 5.397 221.128754 4.557 226.119141 3.294 229.101776 4.195 238.191757 31.726 245.092819 2.935 246.128418 10.652 249.160217 61.268002 249.190033 2.137 264.171478 8.001 266.186493 3.097 269.092865 5.3 290.118469 6.151 292.134583 7.419 309.193237 27.488001 318.113129 14.93 333.160156 3.647 335.140167 3.5 352.239136 14.806 370.24939 3.843 380.234802 2.05 397.260773 2.949 413.256531 18.791 501.323883 17.295 704.385925 2.828 END IONS BEGIN IONS TITLE=CCMSLIB00010131073 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131073 SCANS=1349 55.054104 4.347 56.049316 10.349 67.054283 2.278 70.028481 6.938 77.038277 2.447 79.05394 7.359 82.064865 3.596 83.013008 2.654 84.080536 53.18 85.028214 3.787 86.096176 18.525999 91.054001 12.682 95.048874 6.901 96.007858 3.687 98.023499 12.046 98.096245 8.717 103.054047 11.763 105.069702 100.0 110.059883 10.2 112.039406 2.321 112.075752 2.371 114.054886 2.253 115.05407 26.143 117.069801 3.606 120.080673 15.977 124.111931 37.101002 128.062012 3.642 129.069733 15.731 130.065247 3.26 132.080688 25.729 136.112106 5.657 138.054764 2.492 138.12764 7.433 140.07045 6.616 141.029388 8.246 142.06514 6.124 146.059891 5.586 150.127838 8.93 153.10199 3.018 154.065063 6.21 155.049133 3.305 155.072891 4.094 156.080887 18.006001 162.054794 3.278 164.070663 24.236 166.086334 6.126 167.118011 7.951 168.081039 4.896 169.153214 2.329 169.170074 66.671997 172.075958 17.381001 173.516083 4.341 173.519485 6.26 173.524063 6.47 173.528824 6.096 173.533813 2.87 176.070648 2.971 179.082214 2.602 184.075958 35.438999 195.149231 2.325 207.076752 4.625 226.119141 3.631 229.101776 4.625 238.192001 26.235001 245.092819 3.236 246.128418 11.744 249.160461 67.550003 249.190033 2.356 264.171478 8.822 266.186493 3.414 269.092865 5.843 290.118469 6.782 292.134583 8.18 309.193298 30.306999 318.113129 16.461 333.160156 4.021 335.140167 3.859 352.239136 16.323999 370.24939 4.237 380.234802 2.26 397.260773 3.251 413.256531 20.718 501.323883 19.068001 704.385925 3.118 END IONS BEGIN IONS TITLE=CCMSLIB00010131074 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131074 SCANS=1350 55.054104 4.347 56.049316 10.349 67.054283 2.278 70.028481 6.938 77.038277 2.447 79.05394 7.359 82.064865 3.596 83.013008 2.654 84.080521 53.18 85.028214 3.787 86.096184 18.525999 91.054001 12.682 95.048874 6.901 96.007858 3.687 98.023476 12.046 98.096222 8.717 103.054047 11.763 105.069679 100.0 110.059883 10.2 112.039406 2.321 112.075752 2.371 114.054886 2.253 115.05407 26.143 117.069801 3.606 120.080696 15.977 124.111931 37.101002 128.062012 3.642 129.069733 15.731 130.065247 3.26 132.080673 25.729 136.112106 5.657 138.054764 2.492 138.12764 7.433 140.07045 6.616 141.029266 4.017 142.06514 6.124 146.059875 5.586 150.127792 8.93 153.10199 3.018 154.065063 6.21 155.072891 4.094 156.080887 18.006001 164.070908 4.215 166.086365 6.126 167.118011 7.951 168.081039 4.896 169.17009 31.527 172.075897 17.381001 173.516586 4.341 173.528152 3.399 179.082214 2.602 184.075958 35.438999 195.149231 2.325 207.076279 4.625 229.101776 4.625 238.192322 3.231 246.128387 11.744 249.160522 12.009 END IONS BEGIN IONS TITLE=CCMSLIB00010131075 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131075 SCANS=1351 84.080627 14.389 86.09613 5.507 98.023552 7.407 98.096321 3.971 105.069763 57.879002 120.080643 20.372999 124.111954 17.868 129.069717 6.168 132.080719 19.912001 141.029449 12.207 146.059906 5.177 150.128021 3.671 155.049133 4.893 162.054794 4.853 164.070618 35.877998 166.086288 6.89 169.153214 3.447 169.170074 98.699997 172.076019 25.275 173.515335 4.364 173.524063 9.578 173.533813 4.249 176.070648 4.398 207.077545 4.02 226.119141 5.376 238.191956 38.837002 245.092819 4.79 246.12851 6.817 249.160431 100.0 249.190033 3.488 264.171478 13.059 266.186493 5.054 269.092773 8.65 290.118469 10.039 292.134277 12.109 309.193268 44.866001 318.113251 24.368 333.160156 5.952 335.140167 5.713 352.239136 24.166 370.24939 6.272 380.234802 3.345 397.260773 4.813 413.256775 30.67 501.324036 24.85 END IONS BEGIN IONS TITLE=CCMSLIB00010131076 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131076 SCANS=1352 105.069824 13.059 164.070663 19.118 169.170013 58.282001 173.519485 32.828999 173.529205 31.972 249.160706 40.268002 269.093048 12.437 292.13559 13.336 309.193481 13.364 318.112427 15.469 413.256195 74.931 501.32373 100.0 704.385925 16.351 END IONS BEGIN IONS TITLE=CCMSLIB00010131077 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131077 SCANS=1353 55.054104 4.347 56.049316 10.349 67.054283 2.278 70.028481 6.938 77.038277 2.447 79.05394 7.359 82.064865 3.596 83.013008 2.654 84.080521 53.18 85.028214 3.787 86.096191 18.525999 91.054008 12.682 95.048874 6.901 96.007858 3.687 98.02343 12.046 98.096222 8.717 103.054047 11.763 105.069679 100.0 110.059883 10.2 112.039406 2.321 112.075752 2.371 114.054886 2.253 115.054062 26.143 117.069801 3.606 120.080673 15.977 124.111931 37.101002 128.062012 3.642 129.069733 15.731 130.065247 3.26 132.080673 25.729 136.112106 5.657 138.054764 2.492 138.12764 7.433 140.07045 6.616 141.029266 4.017 142.06514 6.124 146.059875 5.586 150.127792 8.93 153.10199 3.018 154.065063 6.21 155.072891 4.094 156.080872 18.006001 164.070908 4.215 166.086365 6.126 167.118011 7.951 168.081039 4.896 169.17012 31.527 172.075882 17.381001 173.528152 3.399 179.082214 2.602 184.076004 35.438999 195.149231 2.325 207.076279 4.625 229.101776 4.625 238.192322 3.231 246.128387 11.744 249.160522 12.009 END IONS BEGIN IONS TITLE=CCMSLIB00010131078 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131078 SCANS=1354 84.080627 14.389 86.09613 5.507 98.023552 7.407 98.096321 3.971 105.06974 57.879002 120.080643 20.372999 124.111977 17.868 129.069717 6.168 132.080719 19.912001 141.029404 12.207 146.059906 5.177 150.128021 3.671 155.049133 4.893 162.054794 4.853 164.070618 35.877998 166.086288 6.89 169.153214 3.447 169.170059 98.699997 172.075928 25.275 173.524063 9.578 176.070648 4.398 207.077545 4.02 226.119141 5.376 238.192017 38.837002 245.092819 4.79 246.12851 6.817 249.160416 100.0 249.190033 3.488 264.171478 13.059 266.186493 5.054 269.092773 8.65 290.118469 10.039 292.134277 12.109 309.193237 44.866001 318.113251 24.368 333.160156 5.952 335.140167 5.713 352.239136 24.166 370.24939 6.272 380.234802 3.345 397.260773 4.813 413.256714 30.67 501.324066 24.85 END IONS BEGIN IONS TITLE=CCMSLIB00010131079 PEPMASS=704.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SRX246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 INCHIAUX=FJUKOXWSIGULLE-JVOQCOEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131079 SCANS=1355 105.069824 13.059 164.070663 19.118 169.170013 58.282001 173.519485 32.828999 249.160706 40.268002 269.093048 12.437 292.13559 13.336 309.193481 13.364 318.112427 15.469 413.256561 74.931 501.323212 100.0 704.385925 16.351 END IONS BEGIN IONS TITLE=CCMSLIB00010131085 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131085 SCANS=1361 41.038548 1.376 43.01791 2.829 44.049519 0.449 51.023018 2.421 53.038689 0.422 55.017937 0.525 55.054325 0.476 56.049458 29.493 56.054367 0.618 57.069782 19.879 58.065067 0.623 59.031544 0.252 63.022972 2.001 65.03862 6.403 67.054207 0.467 69.033615 0.301 74.015152 0.612 74.060028 27.976999 75.022949 0.577 76.030815 0.489 77.038635 1.046 78.04644 0.933 79.054276 4.965 87.022942 0.503 89.038628 3.281 91.054291 24.288 95.04921 4.774 98.015167 0.885 99.022926 0.324 100.030815 0.352 102.046463 1.032 103.054298 2.921 104.062134 0.523 105.033676 0.451 105.044846 0.769 105.069946 12.325 107.049171 4.565 111.02298 0.376 115.054337 27.465 115.056435 0.4 116.062157 3.669 117.069984 16.886999 118.925003 0.512 119.049248 5.222 119.085609 1.236 121.064896 0.457 122.01516 0.768 123.023109 0.394 125.038734 0.287 126.046539 1.764 127.054413 0.333 128.062149 3.148 129.069992 2.681 130.077774 0.673 131.049271 2.084 131.085724 2.841 132.057083 1.772 133.064941 5.271 133.101288 0.489 133.948318 0.636 135.080627 0.634 139.054367 0.347 141.070068 1.161 143.085617 1.091 144.057159 4.16 145.064957 63.761002 145.067627 0.268 145.071747 0.4 145.101318 3.661 146.0728 1.35 147.080582 9.692 149.702744 0.364 149.711029 0.525 149.713287 0.264 149.715805 1.163 149.717834 0.639 149.720703 0.253 149.725174 0.437 150.046585 3.28 151.054367 0.309 151.959106 0.993 152.062225 13.505 153.070038 4.237 154.077881 0.769 155.060638 1.006 155.085678 6.899 157.064972 0.697 158.072861 1.051 159.080688 5.436 160.052277 1.988 161.059937 0.63 161.096298 9.438 163.075577 1.789 165.070236 1.225 171.080811 1.529 173.096451 3.149 173.518845 0.646 173.523544 0.639 173.525864 0.48 173.531097 0.54 175.075729 5.0 183.080856 4.164 189.091354 19.902 201.080551 0.493 201.082672 0.572 201.091385 85.185997 213.915451 1.268 218.118256 2.201 219.102203 1.972 236.108826 1.837 236.114838 0.59 236.128784 100.0 236.142746 0.645 236.155975 0.555 236.184372 0.684 292.191986 24.146 END IONS BEGIN IONS TITLE=CCMSLIB00010131086 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131086 SCANS=1362 41.038548 1.376 43.017815 1.643 44.049519 0.449 56.049385 29.493 56.054367 0.618 57.069782 19.879 58.065067 0.623 67.054085 0.467 74.059883 22.789 91.054138 8.209 105.069885 2.762 107.049088 4.565 115.054192 1.423 117.069908 5.316 118.925003 0.512 119.049187 3.082 119.085579 1.236 121.064857 0.457 128.061966 0.624 129.069992 2.134 130.077606 0.434 131.049042 0.842 131.085739 0.908 132.057098 1.772 133.064926 3.867 133.948318 0.636 135.080627 0.634 143.085434 1.091 144.057175 0.621 145.064911 20.334 145.101242 2.117 146.072891 0.721 147.080612 9.692 151.959106 0.993 153.070053 0.477 155.085571 3.014 157.064911 0.655 159.080658 2.253 160.052277 1.988 161.096161 2.741 163.075531 1.789 165.070221 0.779 171.080872 0.923 173.09639 2.741 173.518845 0.646 173.531097 0.54 175.075699 4.665 183.08078 1.891 189.091309 18.381001 201.091415 42.566002 213.915451 1.268 218.118347 2.201 219.102264 1.972 236.108826 1.837 236.128891 100.0 236.155975 0.555 236.184372 0.684 292.191986 24.146 END IONS BEGIN IONS TITLE=CCMSLIB00010131087 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131087 SCANS=1363 41.038548 4.665 43.017815 5.572 44.049519 1.521 56.0494 100.0 56.054367 2.095 57.069805 67.403 58.065067 2.111 67.054085 1.583 74.059929 46.255001 91.054138 27.834999 105.069885 9.365 107.049088 15.479 115.054192 4.823 117.069908 18.025 118.925003 1.735 119.049187 10.449 119.085579 4.192 121.064857 1.551 128.061966 2.117 129.069992 7.234 130.077606 1.471 131.049042 2.854 131.085739 3.079 132.057098 6.008 133.064926 13.112 135.080627 2.149 143.085434 3.7 144.057175 2.105 145.064926 68.945999 145.101242 7.178 146.072891 2.445 147.080597 32.862999 153.070053 1.616 155.085602 10.221 157.064911 2.221 159.080704 7.64 160.052277 6.741 161.096191 9.294 163.075607 6.067 165.070221 2.64 171.080872 3.131 173.096405 5.346 173.518845 2.191 175.075821 11.29 183.080872 3.01 189.091476 9.961 201.091507 10.369 END IONS BEGIN IONS TITLE=CCMSLIB00010131088 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131088 SCANS=1364 56.049351 14.18 57.069752 13.588 74.059853 23.841 133.948318 0.665 145.06485 4.202 147.080688 1.283 151.959106 1.039 155.085464 1.044 159.080566 1.043 161.096008 0.774 163.075424 1.368 173.096298 2.867 175.075577 4.88 183.080734 1.978 189.091278 19.23 201.091385 44.530998 218.118332 2.303 219.102264 2.063 236.128799 100.0 236.155975 0.581 236.184372 0.716 292.191711 3.931 END IONS BEGIN IONS TITLE=CCMSLIB00010131089 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131089 SCANS=1365 56.049389 2.026 57.069775 3.697 74.059921 5.624 173.096817 0.56 173.531097 0.54 175.07605 0.571 189.0914 3.942 201.091553 9.997 213.915451 1.268 218.118408 0.914 219.102264 0.684 236.108826 1.837 236.128983 100.0 292.192017 24.146 END IONS BEGIN IONS TITLE=CCMSLIB00010131090 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131090 SCANS=1366 41.038548 4.665 43.017815 5.572 44.049519 1.521 56.049404 100.0 56.054367 2.095 57.069809 67.403 58.065067 2.111 67.054085 1.583 74.059937 46.255001 91.054146 27.834999 105.069885 9.365 107.049103 15.479 115.054192 4.823 117.069885 18.025 119.049202 10.449 119.085579 4.192 121.064857 1.551 128.061966 2.117 129.069992 7.234 130.077606 1.471 131.049042 2.854 131.085739 3.079 132.057098 6.008 133.064911 13.112 135.080627 2.149 143.085434 3.7 144.057175 2.105 145.064926 68.945999 145.101242 7.178 146.072891 2.445 147.080612 32.862999 153.070053 1.616 155.085602 10.221 157.064911 2.221 159.08075 7.64 160.052277 6.741 161.096298 9.294 163.075607 6.067 165.070221 2.64 171.080872 3.131 173.096405 5.346 175.075851 11.29 183.080872 3.01 189.091415 9.961 201.091522 10.369 END IONS BEGIN IONS TITLE=CCMSLIB00010131091 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131091 SCANS=1367 56.049339 14.18 57.069748 13.588 74.059837 23.841 145.064819 4.202 147.080688 1.283 155.085464 1.044 159.080566 1.043 161.096008 0.774 163.075424 1.368 173.096298 2.867 175.075607 4.88 183.080734 1.978 189.091232 19.23 201.091354 44.530998 218.118332 2.303 219.102264 2.063 236.128769 100.0 236.184372 0.716 292.191711 3.931 END IONS BEGIN IONS TITLE=CCMSLIB00010131092 PEPMASS=292.191 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=MCE-DRUG NAME=LEVOBUNOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 INCHIAUX=IXHBTMCLRNMKHZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131092 SCANS=1368 56.04945 2.026 57.069813 3.697 74.059952 5.624 173.096817 0.56 173.531097 0.54 175.07605 0.571 189.091492 3.942 201.091644 9.997 218.118408 0.914 219.102264 0.684 236.108826 1.837 236.129074 100.0 292.192139 24.146 END IONS BEGIN IONS TITLE=CCMSLIB00010131093 PEPMASS=377.212 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=MCE-DRUG NAME=fluorometholone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 INCHIAUX=FAOZLTXFLGPHNG-KNAQIMQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131093 SCANS=1369 43.01783 41.139 43.019974 1.734 51.023048 0.916 55.017685 1.896 55.054134 7.92 59.049072 2.445 63.022995 0.778 67.054138 5.798 69.033371 2.081 69.069717 2.714 77.038681 0.714 79.054146 7.842 81.069771 9.498 85.064796 4.748 87.022987 1.848 87.04409 1.73 89.038666 1.126 91.054192 15.059 93.069801 11.8 95.049126 5.705 95.085503 12.393 97.064911 1.547 98.015213 1.746 99.080597 2.187 101.059845 3.432 102.046478 0.863 103.054329 1.636 105.069916 20.775999 107.04908 4.366 107.085556 16.389 109.064903 7.707 109.101387 1.563 111.023056 1.824 111.080513 2.163 115.054314 4.761 117.069923 9.415 119.085602 14.46 121.064827 34.652 121.10141 1.463 122.015282 1.14 123.080467 7.115 125.059822 5.817 126.046555 1.077 128.062225 2.253 129.06987 3.461 130.077713 1.716 131.049332 3.516 131.085571 5.547 133.065018 2.563 133.101349 9.48 135.022995 0.855 135.080566 56.039001 137.038773 1.008 137.096252 4.567 139.054443 0.945 139.075516 4.344 141.069977 2.391 142.077835 4.547 143.085709 7.102 145.065033 6.606 145.101395 7.715 146.015335 0.726 146.072708 5.384 147.080658 10.713 147.117111 1.819 149.038727 0.742 149.096252 5.558 149.702118 0.917 149.709442 0.978 149.712158 1.89 149.714554 3.591 149.71788 3.734 149.72023 1.632 149.722519 0.888 149.726135 1.211 150.046585 6.232 152.062225 5.296 155.085754 2.74 157.101334 7.03 158.072906 4.373 159.080719 13.712 160.068451 0.923 160.088516 1.581 161.038788 3.528 161.096329 37.313 161.11174 1.267 161.132645 1.464 162.046722 2.222 163.054413 12.177 163.112305 2.577 164.062256 2.948 165.07016 25.922001 165.091324 17.725 166.078064 0.956 167.085907 1.759 167.107437 1.36 168.057312 0.731 169.065063 1.459 169.101715 1.808 170.072968 1.029 171.080994 4.154 171.117096 2.016 172.088669 5.468 173.096466 9.529 173.521454 2.513 173.523758 2.258 173.525925 1.813 173.528992 1.868 174.046799 3.514 175.112167 5.274 176.062332 6.085 177.091461 3.636 178.078064 3.971 179.085983 2.975 180.093491 1.631 181.101807 2.533 183.081467 2.953 185.038956 3.884 185.096466 17.549999 186.046692 2.671 187.05455 10.123 187.112 6.508 188.062378 1.917 189.070175 10.303 189.109604 1.328 189.128006 3.716 190.077835 1.286 191.085709 0.848 191.107361 1.332 192.093674 1.255 193.101715 7.02 194.072937 1.223 194.109543 1.791 195.080826 4.097 195.117294 1.453 196.088501 3.453 197.096634 3.916 198.046722 3.181 198.10495 1.755 199.054642 0.914 199.112122 4.633 200.062454 3.54 201.091583 3.695 201.127747 2.403 202.078003 1.488 203.086121 3.398 203.106522 2.339 204.094055 2.317 205.101685 1.602 206.073044 1.168 207.080841 2.142 207.118286 1.746 208.08876 6.132 208.125305 2.846 209.09668 11.545 209.133209 1.781 210.104523 5.415 211.054764 1.3 211.112411 4.657 213.128098 5.058 215.086243 1.057 217.101685 1.115 217.122894 3.876 218.109833 2.7 219.080719 0.764 219.117798 1.992 220.08876 1.069 221.096649 7.489 222.104492 9.803 223.112244 8.401 223.148651 1.554 224.120224 3.308 225.128143 3.454 226.078293 0.978 227.106766 1.942 229.122787 7.043 231.117203 1.752 231.138428 2.293 233.096649 0.959 233.133331 2.132 234.104431 2.449 235.112396 5.642 236.120209 10.976 237.127884 20.75 239.143616 4.86 245.096634 0.784 247.112122 0.77 247.148605 2.143 248.120255 2.127 249.12793 8.588 250.135437 1.63 251.143448 25.308001 253.159058 4.456 255.080933 1.023 259.112366 3.43 263.143768 6.633 264.115082 0.958 264.151093 3.243 267.138336 4.787 269.154083 4.825 273.128662 2.72 274.135559 0.989 277.159241 4.0 278.166931 3.02 279.140015 4.745 279.174835 100.0 288.151398 0.985 293.190155 5.004 295.1698 4.36 297.149323 1.518 297.185486 11.766 303.174927 12.989 311.200745 3.069 321.185211 43.104 339.195709 33.544998 341.189575 1.609 357.206024 14.612 377.21228 5.923 END IONS BEGIN IONS TITLE=CCMSLIB00010131094 PEPMASS=377.212 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=MCE-DRUG NAME=fluorometholone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 INCHIAUX=FAOZLTXFLGPHNG-KNAQIMQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131094 SCANS=1370 43.017822 50.199001 43.019974 2.116 55.017685 2.314 55.054115 9.664 59.049004 2.983 67.054131 7.074 69.033371 2.54 69.069717 3.312 79.054077 9.568 81.069748 11.59 85.064796 5.794 87.04409 2.111 91.054123 18.375 93.069778 14.399 95.049042 6.961 95.085503 15.123 97.064911 1.887 99.080597 2.669 101.059845 4.187 105.06987 25.351 107.04908 5.328 107.085564 19.999001 109.064903 9.404 109.101387 1.908 111.080513 2.64 115.054268 5.809 117.069923 11.489 119.085609 17.643999 121.064819 42.283001 121.10141 1.785 123.080467 8.682 125.059822 7.098 128.062347 2.749 129.06987 4.223 130.077652 2.094 131.085571 6.769 133.065018 3.128 133.101364 11.568 135.080566 68.380997 137.096252 5.572 139.075516 5.301 141.070099 2.05 142.077896 5.548 143.085724 8.666 145.065094 8.061 145.101425 9.414 146.072647 6.569 147.080688 13.072 147.117111 2.22 149.096252 6.782 155.08577 3.344 157.101349 8.578 158.073013 5.337 159.08078 16.731001 160.088516 1.929 161.09639 45.529999 161.11174 1.546 161.132645 1.786 163.112305 3.145 165.070251 2.927 165.091339 21.628 167.086105 2.146 167.107437 1.66 169.101715 2.206 171.081192 5.069 171.117157 2.46 172.088715 6.672 173.096542 11.627 173.520416 3.067 173.528992 2.279 175.112167 6.436 177.091461 4.437 179.08638 3.607 180.093491 1.99 181.102036 3.091 183.081604 3.603 185.096603 21.415001 187.11203 7.941 189.109604 1.62 189.128006 4.534 191.107361 1.625 193.102371 4.505 194.110077 2.185 195.081039 4.999 195.117477 1.773 196.088455 4.214 197.096664 4.779 198.10495 2.142 199.112167 5.654 201.09166 4.509 201.127747 2.932 203.08667 2.405 203.106522 2.854 204.094345 2.828 205.101868 1.774 207.118286 2.13 208.088928 6.632 208.12587 2.077 209.096878 14.087 209.133469 2.173 210.104614 6.607 211.11261 5.682 213.128098 6.172 217.122894 4.73 218.110214 3.294 219.118225 2.431 221.096909 5.418 222.104736 11.962 223.112366 10.252 224.120407 4.037 225.128143 4.215 227.106766 2.37 229.122833 8.594 231.138428 2.798 233.133682 2.602 235.112732 6.885 236.120651 9.993 237.127975 25.32 239.143616 5.93 247.148697 1.944 248.120407 2.595 249.128159 9.022 251.143539 28.969999 253.159058 5.437 259.11264 4.186 263.143982 8.094 267.138336 5.841 269.154083 5.888 273.128876 3.319 277.159271 4.881 278.166809 3.685 279.141174 5.79 279.174927 100.0 293.190155 6.106 295.1698 5.321 297.149323 1.853 297.185486 14.358 303.174988 15.85 311.200745 3.745 321.185272 52.596001 339.195679 40.932999 341.189575 1.963 357.206024 17.829 377.21228 7.227 END IONS BEGIN IONS TITLE=CCMSLIB00010131095 PEPMASS=377.212 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=MCE-DRUG NAME=fluorometholone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 INCHIAUX=FAOZLTXFLGPHNG-KNAQIMQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131095 SCANS=1371 43.017788 73.412003 43.019974 3.095 55.017685 3.384 55.054115 14.133 59.049004 4.363 67.054131 10.346 69.033371 3.714 69.069717 4.843 79.054077 13.993 81.069717 16.948999 87.04409 3.086 91.054123 26.872 93.069778 21.056999 95.049042 10.18 95.085403 22.115 97.064911 2.76 105.06987 37.074001 107.04908 7.791 107.085503 29.246 109.064835 12.479 109.101387 2.79 111.080482 3.86 115.054268 8.495 117.069923 16.801001 119.085594 25.802999 121.064804 61.834999 121.101234 2.61 123.08036 7.082 125.059845 4.974 128.062347 4.02 129.06987 6.176 130.077652 3.063 131.085571 9.899 133.065018 4.574 133.101364 16.917 135.080551 100.0 137.096146 3.362 141.070099 2.998 142.077896 8.113 143.085724 12.674 145.065125 11.788 145.101349 13.767 146.072647 9.607 147.080688 19.117001 147.117111 3.246 149.096115 3.181 155.08577 4.89 157.101349 12.545 158.073013 7.804 159.080765 24.468 160.088516 2.821 161.09642 66.583 161.132645 2.612 165.070251 4.28 167.086105 3.139 169.101715 3.225 171.081192 7.413 171.11702 3.597 172.088715 9.758 173.09668 17.004 173.528992 3.333 175.112228 8.11 179.08638 5.275 180.093491 2.91 181.102036 4.52 183.081604 5.269 185.09671 31.316999 187.112152 7.552 193.10202 6.589 194.110077 3.196 195.081039 7.311 195.117477 2.592 196.088455 6.163 197.096649 6.989 198.10495 3.132 199.112518 6.807 203.08667 3.517 204.094345 4.135 205.101868 2.594 207.118286 3.116 208.088928 9.699 208.12587 3.038 209.096878 20.601 209.133469 3.178 210.104614 9.662 211.112869 8.31 213.128357 3.536 218.110214 4.818 219.118225 3.555 221.096909 7.923 222.104736 17.493 223.112549 14.992 224.120407 5.903 225.128693 4.077 227.106628 3.072 235.11322 10.068 236.120651 14.614 237.128418 16.688 247.148697 2.843 248.120407 3.795 249.128616 13.193 251.144363 7.67 259.11264 6.121 263.144318 11.837 273.128876 4.853 279.175812 7.945 END IONS BEGIN IONS TITLE=CCMSLIB00010131096 PEPMASS=377.212 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=MCE-DRUG NAME=fluorometholone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 INCHIAUX=FAOZLTXFLGPHNG-KNAQIMQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131096 SCANS=1372 43.017956 3.428 85.064751 4.691 95.085526 5.293 99.080421 2.494 101.059822 3.283 107.085953 1.875 109.064903 8.231 121.06488 3.73 123.08046 6.26 125.059677 5.151 135.080505 19.343 137.096237 3.859 139.075333 5.213 145.101318 4.329 147.080673 3.709 149.096237 5.736 159.080856 2.484 161.096252 22.291 163.112137 1.811 165.091202 21.802999 173.096436 6.263 173.520599 2.758 175.112 5.552 177.091278 3.77 185.096512 10.772 187.111938 4.955 189.127838 2.564 193.102997 2.67 199.111786 4.037 201.091766 3.651 201.127686 2.223 203.106171 2.877 211.111938 2.451 213.127777 2.896 217.123032 4.768 223.111725 2.081 225.127991 2.776 229.122665 6.338 231.138519 2.546 233.133789 2.623 235.11174 1.757 237.127655 16.707001 239.143326 3.255 249.127289 3.663 251.143326 28.011 253.158905 3.538 263.143555 2.061 267.138367 5.888 269.154083 5.935 277.158966 4.037 278.166351 2.912 279.141083 5.837 279.174774 100.0 293.18985 5.892 295.169586 5.364 297.18515 14.474 303.174927 15.978 311.200409 3.775 321.18512 53.021 339.195526 41.264 341.189575 1.979 357.205872 17.974001 377.21228 7.286 END IONS BEGIN IONS TITLE=CCMSLIB00010131097 PEPMASS=377.212 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=MCE-DRUG NAME=fluorometholone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 INCHIAUX=FAOZLTXFLGPHNG-KNAQIMQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131097 SCANS=1373 43.017994 7.544 81.069931 2.192 85.064835 5.794 95.085632 9.755 99.080765 2.669 101.059868 4.187 107.085693 3.958 109.064957 9.404 111.080551 2.152 119.08577 1.729 121.064911 6.412 121.101585 1.722 123.080536 8.682 125.059914 7.098 135.080643 37.558998 137.096298 5.572 139.075699 5.301 145.064926 1.861 145.101639 5.153 147.080688 5.801 149.096313 6.782 159.080826 4.937 161.096451 34.780998 161.11174 1.546 163.112411 3.145 165.091476 20.926001 167.107437 1.66 171.11734 1.898 173.096451 9.605 173.520248 3.067 175.112274 6.436 177.091629 4.437 185.096527 16.527 187.112015 7.941 189.109604 1.62 189.128098 4.534 191.107361 1.625 193.102325 2.054 197.096695 1.871 199.112152 5.654 201.091568 4.509 201.127792 2.932 203.106964 2.291 209.096909 1.779 211.112671 3.468 213.128159 6.172 217.122742 4.519 223.112183 3.25 225.127884 4.215 227.106888 2.37 229.122955 8.594 231.138336 2.798 233.13356 2.485 235.111771 1.774 237.127975 25.32 239.143768 5.93 249.127899 3.834 251.143585 28.969999 253.159164 5.437 263.143311 2.509 267.138306 5.547 269.154114 4.973 277.159546 4.881 278.167175 3.685 279.141266 4.662 279.175049 100.0 293.19043 6.106 295.170044 4.929 297.149323 1.853 297.185852 12.549 303.175049 13.927 311.201172 3.073 321.185455 38.897999 339.195923 24.358 357.206482 5.853 END IONS BEGIN IONS TITLE=CCMSLIB00010131098 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=MCE-DRUG NAME=rotenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 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=3 SPECTRUMID=CCMSLIB00010131098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131098 SCANS=1374 41.038692 0.919 43.017967 1.307 43.054325 0.551 43.904331 0.72 51.02301 2.575 53.002289 0.881 53.038662 2.137 54.046444 0.389 55.017944 2.357 55.054348 0.318 63.022942 0.595 64.030823 0.426 65.038635 4.273 66.04644 7.88 67.017929 0.385 67.054298 0.361 68.997162 2.202 69.033508 0.733 77.038635 2.355 78.046448 2.004 79.01783 0.549 79.054276 4.576 80.062073 1.112 81.033485 1.307 81.069901 2.185 89.038643 0.978 90.046478 1.913 91.054306 10.701 92.025711 2.713 93.033585 3.528 93.069954 3.601 94.041374 4.14 95.012787 0.816 95.04921 9.344 96.05703 2.028 98.015228 0.379 102.046501 1.866 103.054321 7.02 104.062141 1.103 105.033577 3.7 105.044838 1.326 105.069992 2.242 106.04142 3.903 107.012787 1.909 107.049217 10.524 108.057053 3.354 109.028465 1.079 109.064926 3.573 115.054329 7.708 116.062218 0.687 117.07019 0.769 118.041458 2.595 119.049263 2.275 119.085716 1.835 120.020699 0.39 120.057091 0.717 121.028496 1.655 121.062363 0.271 121.064903 13.977 122.036293 1.645 123.007767 0.365 123.044296 0.937 124.052025 7.048 125.059784 1.572 126.046471 0.831 127.054382 0.613 128.06218 7.003 129.070053 2.472 130.041458 3.904 131.012833 0.657 131.049301 2.351 132.057083 1.363 133.028595 2.131 133.065002 5.45 134.036362 1.695 135.04422 3.614 135.080643 0.986 136.052094 2.649 137.059952 1.673 139.054352 1.629 139.075546 13.638 141.070023 12.998 142.077881 4.979 143.085815 1.251 144.057159 5.358 145.028519 0.766 145.065018 1.615 146.036362 1.116 147.04422 27.127001 147.080643 6.701 148.047699 0.419 148.052124 3.099 149.023529 3.795 149.059875 9.578 149.705032 0.441 149.709854 0.4 149.711044 0.299 149.712753 0.767 149.715637 1.157 149.718628 0.685 149.720154 0.41 149.726334 0.484 150.046555 0.638 150.06778 1.76 151.039062 1.583 151.054413 0.597 151.075577 18.267 152.046829 0.799 152.062195 12.123 153.054932 0.922 153.070007 1.235 155.049286 1.825 155.060455 0.689 155.070404 6.757 157.064957 1.119 157.101379 0.591 158.036331 0.288 159.044281 10.19 159.05545 0.999 160.052216 2.804 161.023605 6.905 161.059982 7.038 161.096344 0.762 162.031281 0.465 162.06781 6.684 163.039246 2.272 163.054398 1.52 163.075455 0.78 164.06218 0.847 164.08342 0.775 165.054901 0.631 165.066971 1.368 165.070145 5.569 165.091537 4.014 166.077911 0.964 167.034195 2.107 167.070709 25.43 167.085815 2.04 168.057251 0.722 168.093567 0.482 169.065063 25.021 170.072937 14.922 171.044449 0.779 171.080673 2.015 173.059998 2.128 173.523376 1.026 173.525848 0.954 173.528412 0.781 173.53096 0.77 175.039291 3.34 175.075867 1.442 176.047119 5.262 176.062378 0.877 177.054962 21.544001 178.062759 1.85 179.070694 24.781 181.049118 0.688 181.065018 0.545 183.044449 0.893 184.052231 1.075 185.060089 2.859 185.096527 1.603 187.039536 0.987 188.046997 0.621 189.055267 0.66 189.070282 0.435 189.091599 16.121 191.034332 0.314 191.070602 46.094002 192.063568 1.077 192.073685 0.63 192.078476 60.202999 192.098724 0.582 193.049561 0.277 193.081604 0.307 193.085999 8.683 194.072861 0.573 195.08078 23.914 197.059982 6.544 198.067871 20.343 198.088928 0.586 202.078049 0.359 203.048065 0.624 203.059296 0.449 203.070724 49.103001 205.050079 0.787 213.054642 1.553 213.073471 0.844 213.0793 0.885 213.081726 0.496 213.091537 100.0 213.100952 0.466 215.107513 0.845 219.065903 1.621 220.073883 1.702 223.075928 0.924 229.087357 0.715 241.086746 14.594 367.15451 2.897 395.149994 38.602001 END IONS BEGIN IONS TITLE=CCMSLIB00010131099 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=MCE-DRUG NAME=rotenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 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=3 SPECTRUMID=CCMSLIB00010131099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131099 SCANS=1375 43.01796 1.738 43.904331 1.039 55.018066 1.411 66.046509 1.073 77.038734 1.408 79.054306 6.607 81.069855 2.3 91.054306 5.151 94.041405 2.596 95.012749 1.124 95.049263 5.388 96.057045 2.11 103.054497 1.881 105.033615 1.32 105.070015 3.237 107.049286 3.438 108.057098 4.842 109.064972 5.159 115.054359 1.12 117.070557 1.073 118.041634 1.368 119.04937 1.799 119.085808 2.649 121.064964 7.257 122.036293 2.375 123.044373 1.353 124.052071 10.176 125.059792 2.27 128.062241 2.254 129.070175 2.569 131.049469 1.665 133.029129 1.253 133.065018 7.87 135.044296 5.219 135.080643 1.424 136.052185 3.72 137.060074 2.416 139.075638 19.691999 141.070236 1.018 142.078003 2.202 143.085861 1.807 144.057419 1.123 145.06517 1.219 147.044266 8.851 147.080688 9.676 148.052231 4.475 149.023666 2.544 149.059937 4.451 150.06781 2.542 151.03894 1.689 151.075668 26.375 152.04686 1.153 152.062378 1.563 153.054932 1.331 155.070511 6.217 157.064972 1.616 159.044373 6.789 160.052368 2.007 161.023727 9.093 161.060028 10.161 161.096344 1.1 162.067825 9.65 163.039261 3.281 163.075455 1.126 165.055023 0.91 165.068054 1.598 165.091568 5.795 167.034241 2.018 167.070755 36.716999 167.085968 1.211 169.065186 2.934 170.07309 7.473 171.044769 0.852 171.080673 2.909 173.059982 1.903 173.528412 1.127 173.53096 1.111 175.039185 1.575 175.075974 2.082 176.047302 2.814 177.055054 25.424999 178.062805 2.671 179.070877 28.441999 181.049118 0.993 185.06015 4.128 185.096649 2.314 187.039536 1.425 188.046997 0.897 189.055267 0.953 189.091599 23.277 191.07077 41.386002 192.063568 1.555 192.078644 86.925003 192.098724 0.84 193.085892 12.537 195.080933 30.000999 197.059799 1.284 198.067993 21.344999 198.088928 0.846 203.048065 0.901 203.070938 49.467999 205.050079 1.137 213.054077 1.794 213.073471 1.218 213.091705 100.0 215.107513 1.22 219.065903 2.341 220.073883 2.457 223.075928 1.334 229.087357 1.032 241.086746 21.072001 367.15451 4.183 395.149994 55.736 END IONS BEGIN IONS TITLE=CCMSLIB00010131100 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=MCE-DRUG NAME=rotenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 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=3 SPECTRUMID=CCMSLIB00010131100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131100 SCANS=1376 43.01796 4.199 55.018066 3.41 66.046509 2.592 77.038734 3.402 79.054306 15.963 81.069855 5.556 91.054306 12.447 94.041405 6.273 95.012749 2.715 95.049263 13.019 96.057045 5.098 103.054497 4.546 105.033615 3.188 105.070015 7.821 107.049286 8.308 108.057098 11.7 109.064972 12.466 115.054359 2.706 117.070557 2.593 118.041634 3.306 119.04937 4.346 119.085808 6.401 121.064964 17.534 122.036293 5.738 123.044373 3.269 124.052048 24.589001 125.059792 5.485 128.062241 5.447 129.070175 6.207 131.049469 4.023 133.029129 3.028 133.065018 19.014999 135.04422 12.61 135.080643 3.441 136.052185 8.988 137.060074 5.838 139.075592 43.273998 141.070236 2.459 142.078003 5.322 143.085861 4.365 144.057419 2.713 145.06517 2.945 147.04425 21.386999 147.080658 23.379 148.052231 10.813 149.023666 6.147 149.059937 10.755 150.06781 6.141 151.03894 4.082 151.075668 63.728001 152.04686 2.787 152.062378 3.776 153.054825 2.178 155.070511 15.021 157.064972 3.904 159.044373 16.405001 160.052368 4.85 161.023727 21.972 161.059967 24.552999 161.096344 2.657 162.067825 23.316999 163.039261 7.927 163.075455 2.721 165.054535 2.2 165.068054 3.861 165.091431 14.003 167.034241 4.875 167.070633 11.389 167.085968 2.926 169.065186 7.089 170.07309 18.056999 171.044769 2.058 171.080673 7.03 173.059982 4.598 173.528381 2.724 175.039291 3.807 175.075989 5.031 176.047302 6.799 177.055008 61.432999 178.062683 6.454 179.07074 23.657 181.048981 2.351 185.060196 9.974 185.096649 5.592 187.039536 3.443 188.046997 2.168 189.055267 2.303 189.091278 6.718 191.070709 100.0 192.07843 59.282001 192.098724 2.03 193.085999 6.17 195.080887 72.490997 197.059799 3.102 198.067978 51.574001 198.088928 2.044 203.070831 34.806 205.050079 2.747 213.091522 62.870998 223.075928 3.223 241.08609 2.771 END IONS BEGIN IONS TITLE=CCMSLIB00010131101 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=MCE-DRUG NAME=rotenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 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=3 SPECTRUMID=CCMSLIB00010131101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131101 SCANS=1377 124.052177 1.829 135.044449 2.457 139.075699 19.691999 147.044403 1.47 147.080765 2.862 151.075607 1.483 153.054993 1.331 155.070465 2.281 161.060181 2.931 162.067825 1.637 165.055511 0.9 165.092422 0.972 167.070816 36.716999 173.528442 1.058 175.039078 1.435 175.076065 1.977 177.055939 1.209 178.062943 2.116 179.070969 28.441999 181.04924 0.993 185.059906 0.901 189.091705 23.277 191.070969 12.587 192.063568 1.555 192.078751 86.925003 193.086136 12.537 195.081299 4.36 198.068192 1.883 203.048065 0.901 203.07103 49.467999 213.054077 1.794 213.073471 1.218 213.091827 100.0 215.107513 1.22 219.065903 2.341 220.074112 2.457 229.087357 1.032 241.086884 21.072001 367.154694 2.638 395.150513 11.642 END IONS BEGIN IONS TITLE=CCMSLIB00010131102 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=MCE-DRUG NAME=rotenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 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=3 SPECTRUMID=CCMSLIB00010131102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131102 SCANS=1378 43.904331 1.865 139.075455 6.137 155.070572 2.619 161.060089 2.075 167.070648 31.163 173.53096 1.994 175.075836 2.371 179.07077 23.302999 189.091461 21.311001 191.070786 11.215 192.078552 70.407997 193.085144 8.042 203.070786 38.931999 213.091583 95.032997 220.073486 2.428 241.086624 30.500999 367.154419 7.504 395.149902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131103 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131103 SCANS=1379 41.038712 0.204 41.515667 0.207 43.017967 0.215 45.03363 0.417 45.271126 0.09 45.765148 0.096 50.015209 0.178 50.766891 0.142 51.023022 1.071 52.030872 0.461 53.002281 0.646 53.038677 1.64 54.010139 0.091 55.017941 0.293 55.054356 0.284 57.013596 0.255 59.049252 0.091 62.015152 0.147 63.022987 1.169 65.038635 40.306999 65.040733 0.369 66.046455 2.065 67.017876 0.196 67.054283 2.223 69.033562 0.302 77.038651 2.858 78.046494 13.71 79.017921 0.334 79.054306 4.523 80.025726 0.238 80.062134 0.876 81.013565 0.381 81.033661 0.12 81.069923 0.233 83.029213 1.593 83.049271 0.096 85.007294 0.114 86.015213 0.281 87.022987 1.255 88.0308 0.151 89.038658 0.54 90.046494 0.501 91.050903 0.123 91.054314 26.972 91.057022 0.415 92.025749 0.534 92.062187 0.358 93.033585 1.888 93.069946 0.855 94.041397 2.392 95.04924 7.905 95.085663 0.313 103.05442 0.1 105.013603 0.312 105.033623 6.057 105.044838 0.825 105.070053 0.165 106.041466 4.25 107.029266 0.275 107.049255 2.709 108.057091 3.684 108.059387 0.091 109.007401 0.313 109.028542 0.192 109.04496 0.119 109.064926 2.569 110.015205 0.552 110.072746 0.102 111.023033 0.877 111.044182 0.499 113.038673 0.548 118.041458 0.214 119.049339 0.326 119.060562 0.622 120.020676 0.127 120.057167 0.46 121.028534 21.33 121.030739 0.254 121.033661 0.165 121.064941 1.134 122.015182 0.195 122.036354 2.691 122.072746 0.358 123.044167 1.601 123.080551 2.623 124.052116 0.178 125.059753 0.198 129.013641 0.249 131.029266 0.263 131.999634 0.087 133.02858 0.559 133.044937 1.792 134.015259 0.25 134.036377 0.222 135.023026 0.284 135.04422 18.504999 135.046707 0.218 135.050217 0.125 135.055389 0.085 136.045883 0.152 136.052063 21.610001 136.058212 0.116 137.038727 0.423 137.059891 0.854 138.046539 0.125 138.067734 0.251 139.039139 0.835 139.075592 0.257 146.05278 0.436 147.044296 0.243 148.052078 0.198 149.02356 0.41 149.059921 0.477 149.699051 0.097 149.711548 0.16 149.713562 0.272 149.715515 0.431 149.718475 0.151 149.725815 0.139 150.031326 1.021 151.031998 0.133 151.035568 0.197 151.039154 17.398001 151.046356 0.107 151.075623 1.047 152.06218 0.131 153.013824 0.089 153.091248 1.5 155.029312 0.254 156.03717 0.091 157.044983 1.729 161.038788 2.193 162.046631 0.961 163.054443 8.057 164.043274 0.194 164.062225 0.12 165.050674 0.117 165.054901 18.316 165.063019 0.114 166.029861 0.262 166.046875 0.22 166.052032 0.262 166.054352 0.66 166.062714 100.0 166.070969 0.69 166.073273 0.169 166.075699 0.168 166.079361 0.188 166.088928 0.272 166.095764 0.347 167.034271 0.424 168.037231 0.159 170.052872 2.642 173.516357 0.255 173.518539 0.279 173.521332 0.34 173.524323 0.38 173.526535 0.231 175.035736 0.132 177.051376 0.408 179.029434 0.932 180.037323 0.958 181.045166 6.233 181.048676 0.467 181.057205 0.425 181.072937 1.149 181.076721 0.271 181.086349 65.57 181.095596 0.256 181.123825 0.518 182.052994 5.518 183.051208 0.333 183.06076 45.678001 183.068192 0.247 183.070328 0.353 183.073044 0.141 184.064133 0.097 186.047928 0.405 188.043518 1.509 201.051346 14.987 201.071259 0.151 202.059311 2.424 203.05249 0.177 203.055588 0.259 203.067001 58.169998 203.075943 0.252 203.078125 0.368 203.081314 0.122 211.066788 0.116 265.155518 0.517 469.230774 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010131104 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131104 SCANS=1380 65.038528 0.444 67.054047 0.365 77.038696 0.303 91.054123 3.221 93.069794 0.6 95.049065 0.576 106.041382 0.506 107.049454 0.301 108.057068 0.796 109.064835 0.857 121.06488 0.878 123.080429 1.786 135.044174 1.504 136.052002 13.05 151.039215 2.647 151.075729 0.45 153.091339 0.722 165.054932 2.291 166.029861 0.4 166.046555 0.336 166.062714 69.207001 166.079361 0.286 166.088928 0.414 166.095764 0.529 173.516357 0.388 173.518539 0.425 173.521133 0.518 173.52446 0.547 181.048676 0.713 181.057205 0.648 181.07283 1.752 181.08638 100.0 181.123825 0.79 183.060913 12.476 201.05162 2.461 202.059921 0.48 203.067215 30.629 265.155579 0.789 469.230774 1.068 END IONS BEGIN IONS TITLE=CCMSLIB00010131105 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131105 SCANS=1381 65.038528 0.642 67.054047 0.527 77.038696 0.437 91.054123 4.654 93.069794 0.867 95.049065 0.832 106.041382 0.731 107.049454 0.435 108.057068 1.15 109.064835 1.238 121.06488 1.269 123.080429 2.581 135.044174 2.173 136.052002 18.856001 151.039215 3.824 151.075729 0.65 153.091339 1.044 165.054932 3.31 166.029861 0.578 166.062714 100.0 166.088928 0.598 166.095764 0.765 173.52121 0.748 173.523941 0.791 181.08638 17.545 183.060913 18.028 201.05162 3.556 202.059921 0.694 203.067245 35.629002 END IONS BEGIN IONS TITLE=CCMSLIB00010131106 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131106 SCANS=1382 136.05217 0.498 166.046555 0.349 166.062744 12.795 166.079361 0.297 173.516357 0.403 173.524994 0.564 181.048462 0.697 181.086227 100.0 181.123825 0.82 203.067032 31.801001 265.153992 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010131107 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131107 SCANS=1383 166.062943 2.093 173.518539 0.425 173.521042 0.481 181.048889 0.713 181.057205 0.648 181.07283 1.752 181.086517 100.0 181.12381 0.611 203.067429 23.073999 265.156189 0.789 469.230774 1.068 END IONS BEGIN IONS TITLE=CCMSLIB00010131108 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131108 SCANS=1384 65.038528 0.642 67.054047 0.527 77.038696 0.437 91.054138 4.654 93.069794 0.867 95.049065 0.832 106.041382 0.731 107.049454 0.435 108.057068 1.15 109.064835 1.238 121.06488 1.269 123.080429 2.581 135.044174 2.173 136.052017 18.856001 151.039215 3.824 151.075729 0.65 153.091339 1.044 165.054932 3.31 166.029861 0.578 166.062714 100.0 166.088928 0.598 166.095764 0.765 173.523941 0.791 181.086395 17.545 183.060898 18.028 201.05162 3.556 202.059921 0.694 203.067261 35.629002 END IONS BEGIN IONS TITLE=CCMSLIB00010131109 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131109 SCANS=1385 136.05217 0.498 166.046555 0.349 166.062759 12.795 166.079361 0.297 173.524994 0.564 181.048462 0.697 181.086227 100.0 181.123825 0.82 203.067017 31.801001 265.153992 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010131110 PEPMASS=469.23 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=MCE-DRUG NAME=lomerizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131110 SCANS=1386 166.062943 2.093 173.521042 0.481 181.048889 0.713 181.057205 0.648 181.07283 1.752 181.086548 100.0 181.12381 0.611 203.067459 23.073999 265.156189 0.789 469.230774 1.068 END IONS BEGIN IONS TITLE=CCMSLIB00010131111 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131111 SCANS=1387 40.018246 3.414 46.9949 1.051 53.997486 0.386 55.02903 16.563 56.013084 0.289 56.964653 21.247 56.968105 0.625 57.934757 0.492 58.932671 0.449 58.987698 0.456 59.977409 0.489 60.481186 1.319 61.010483 0.773 62.018322 0.972 62.989765 5.749 63.99757 15.69 65.013397 11.649 66.021217 0.296 67.02903 7.925 67.99292 3.135 68.982452 1.58 69.486359 10.382 74.975121 1.952 75.935341 0.448 76.998108 32.880001 77.003326 0.513 77.013397 0.855 77.499878 0.57 77.987724 3.343 78.491608 28.365999 78.499809 0.541 79.021019 6.468 82.039856 4.987 83.023918 0.557 86.003365 100.0 86.00914 1.949 86.012764 1.437 86.015335 0.937 86.504822 1.421 86.992996 1.418 87.005516 0.439 87.496918 11.541 88.506119 0.65 89.999512 0.486 90.48307 2.183 92.024269 11.933 94.039932 14.527 95.008667 30.716999 95.510178 0.576 96.502182 0.716 97.511383 2.055 97.99485 2.692 99.488075 23.125 99.989113 0.506 100.981766 0.481 104.013779 0.819 106.999832 25.826 107.50116 1.046 107.98954 0.974 108.493324 64.348999 108.500694 0.984 108.994385 1.559 109.050842 0.219 110.034813 29.773001 110.995956 0.569 112.050331 0.706 116.005119 56.999001 116.01313 0.826 116.024231 0.547 116.506409 1.643 117.498634 33.487999 117.506226 0.556 117.99939 0.576 119.035164 42.886002 119.037247 0.526 119.04007 0.335 120.001312 1.752 120.019257 0.223 125.010437 14.559 126.504013 1.454 127.513153 1.821 129.006836 0.818 137.045776 49.556999 138.029648 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010131112 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131112 SCANS=1388 46.9949 1.051 55.028931 8.839 56.964642 21.247 56.968105 0.625 57.934757 0.492 58.987698 0.456 59.977409 0.489 60.481174 1.319 61.010483 0.773 62.018322 0.972 62.989742 5.749 63.997562 15.69 65.013199 0.489 67.028885 2.406 67.992912 3.135 68.982452 1.58 69.486351 10.382 74.975121 1.952 76.9981 32.880001 77.003326 0.513 77.499878 0.57 77.987724 3.343 78.4916 28.365999 78.499809 0.541 79.021011 6.468 82.039787 4.233 86.003357 100.0 86.00914 1.949 86.012764 1.437 86.015335 0.937 86.504822 1.421 86.992958 1.418 87.005516 0.439 87.496902 11.541 88.506119 0.65 89.999512 0.486 90.48307 2.183 92.024101 1.851 94.03981 4.213 95.008659 30.716999 95.510178 0.576 96.502106 0.716 97.511383 2.055 97.99485 2.692 99.488075 23.125 99.989113 0.506 100.981766 0.481 104.013779 0.819 106.999832 25.826 107.50116 1.046 107.98954 0.974 108.493324 64.348999 108.500694 0.984 108.994385 1.559 110.03476 10.08 110.995956 0.569 112.050331 0.706 116.005119 56.999001 116.01313 0.826 116.024231 0.547 116.506409 1.643 117.498634 33.487999 117.506226 0.556 117.99939 0.576 119.03508 8.247 120.001312 1.752 125.010437 14.559 126.504013 1.454 127.513153 1.821 129.006836 0.818 137.045776 49.556999 138.029648 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010131113 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131113 SCANS=1389 46.994896 1.804 55.028931 15.17 56.964634 36.467999 56.968105 1.073 57.934757 0.844 59.977409 0.839 60.481163 2.263 61.010445 1.262 62.989735 9.867 63.997559 26.93 65.013199 0.838 67.028893 4.13 67.992874 2.328 68.982414 2.712 69.486343 17.819 74.975098 1.847 76.998077 30.799999 77.987709 5.738 78.491592 48.685001 78.499809 0.929 79.020996 5.988 82.039772 7.265 86.003349 100.0 86.009178 2.254 86.012749 1.406 86.504837 1.317 86.992958 2.433 87.49691 19.808001 88.506042 1.101 89.999512 0.834 92.024094 3.177 94.039795 5.267 95.008644 28.082001 96.502106 1.229 97.51133 2.443 110.034744 10.647 119.035057 11.143 137.045746 5.418 138.029648 1.176 END IONS BEGIN IONS TITLE=CCMSLIB00010131114 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131114 SCANS=1390 56.964722 1.043 61.010548 0.822 62.018291 1.51 67.993164 1.134 76.99823 9.004 79.021004 3.711 86.00338 21.118999 90.48307 3.393 94.039925 0.85 95.008667 14.18 97.99485 4.184 99.488075 35.936001 99.989113 0.786 104.013794 1.273 106.999832 40.133999 107.50116 1.625 107.98951 1.514 108.493324 100.0 108.500694 1.529 108.994385 2.423 110.034599 1.163 110.995956 0.884 116.005119 88.578003 116.01313 1.284 116.024231 0.849 116.506409 2.554 117.498642 52.042 117.506226 0.864 117.99939 0.895 119.035263 0.956 120.001312 2.722 125.010437 22.625999 126.504013 2.259 127.513153 2.83 129.006836 1.271 137.045776 77.013 END IONS BEGIN IONS TITLE=CCMSLIB00010131115 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131115 SCANS=1391 46.994904 0.583 55.028934 3.315 56.964653 10.584 58.987698 0.456 60.481205 0.516 61.010475 0.773 62.018372 0.597 62.989761 1.682 63.997578 5.183 67.028862 0.812 67.992874 3.135 68.982574 0.508 69.486374 3.962 74.975136 1.952 76.998093 32.880001 77.003326 0.513 77.499878 0.57 77.98777 1.181 78.491615 10.076 79.021019 6.468 82.03981 2.691 86.003357 100.0 86.009117 1.949 86.012779 1.437 86.015335 0.937 86.504814 1.421 87.005516 0.439 87.496902 3.692 88.506195 0.65 92.024132 0.629 94.03981 4.213 95.008667 30.716999 95.510178 0.576 97.511414 2.055 99.488045 2.696 100.981766 0.481 104.013756 0.818 107.989601 0.424 108.493324 8.045 110.034775 10.08 112.050331 0.706 116.005043 0.451 117.49855 1.475 119.035088 8.247 137.045776 15.603 138.029663 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010131116 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131116 SCANS=1392 55.028919 20.336 56.964607 42.404999 60.48114 4.534 62.989719 10.443 63.99754 30.975 67.028885 6.087 67.992828 3.526 68.982368 4.356 69.486313 23.162001 74.975067 2.662 76.998039 36.957001 77.987686 5.634 78.49157 50.834999 79.020966 6.891 82.039734 10.061 86.003319 100.0 86.009155 2.456 86.504921 1.984 87.496887 19.377001 92.024101 4.879 94.039749 7.914 95.008606 30.483999 110.034714 13.056 119.035011 12.802 137.045685 6.186 END IONS BEGIN IONS TITLE=CCMSLIB00010131117 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131117 SCANS=1393 56.964783 1.416 76.998619 2.357 79.021034 2.307 86.003387 13.192 90.483566 1.324 95.008667 24.98 97.995132 2.356 99.488373 3.935 104.013794 2.243 107.000298 2.57 107.98954 1.874 108.493332 75.603996 108.500648 1.195 108.994331 2.656 110.034546 1.168 116.005112 100.0 116.506599 3.775 117.498634 91.679001 117.506226 1.522 117.99939 1.576 119.035332 1.176 120.001251 3.916 125.010429 39.858002 126.504013 3.979 127.513092 3.775 129.006836 2.239 137.045761 99.622002 END IONS BEGIN IONS TITLE=CCMSLIB00010131118 PEPMASS=137.046 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=MCE-DRUG NAME=Hypoxanthine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1[nH]cn2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131118 SCANS=1394 55.028938 3.802 56.964657 12.309 60.481167 0.974 62.989784 1.313 63.997593 7.118 67.028877 1.532 67.992897 4.479 68.982666 0.596 69.486366 6.148 74.975128 2.105 76.998108 35.773998 77.003632 0.796 77.987938 0.833 78.491646 9.98 79.021049 6.516 82.039833 3.739 86.00338 100.0 86.009094 1.817 86.012802 1.307 86.504616 1.086 87.005516 0.829 87.496925 3.78 88.506386 0.703 92.024185 1.078 94.039833 6.332 95.008682 29.966 97.511261 1.074 99.487999 3.427 108.493347 8.616 110.03479 14.026 112.050667 0.748 117.498581 1.776 119.035126 11.493 137.045807 18.947001 138.029449 0.893 END IONS BEGIN IONS TITLE=CCMSLIB00010131119 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131119 SCANS=1395 41.038677 0.37 43.017941 0.417 45.033588 0.577 47.049255 0.166 48.765846 0.198 50.015202 0.17 51.023006 2.461 52.03083 0.902 53.002251 0.33 53.038651 23.742001 55.017906 1.102 55.054306 0.587 56.049538 0.306 63.022968 3.421 64.0308 0.465 65.038612 3.568 66.010063 0.384 66.04644 4.097 67.041672 0.282 67.054253 2.141 68.025703 0.642 68.062103 0.232 68.997131 0.218 69.033531 0.272 71.048981 0.455 74.015137 0.459 75.022926 0.76 75.044083 0.233 76.0308 0.45 77.038612 8.641 78.046432 2.116 79.017883 0.908 79.054222 7.962 80.025703 0.298 80.049515 0.255 81.033516 14.736 81.069878 2.7 83.049156 0.317 85.028572 0.162 87.022964 0.523 89.038597 5.512 90.046448 1.626 91.054253 10.259 92.025719 3.399 92.049507 0.643 93.033569 0.555 93.057343 2.843 93.069939 0.192 94.00502 0.804 94.041367 2.273 94.065018 0.704 95.049179 10.239 96.056999 6.887 98.015152 0.356 99.022919 0.146 99.044151 0.369 102.046509 0.652 103.054276 1.563 104.025658 0.238 104.049507 0.236 105.033615 0.819 105.044785 1.089 105.069939 0.293 106.04142 1.022 106.06501 0.555 107.012833 4.842 107.049225 0.376 108.020638 1.347 108.056992 1.603 109.028496 5.467 109.06485 3.574 111.023087 0.26 111.044083 0.976 111.080544 0.632 113.038635 0.217 113.05983 1.19 115.054291 23.448 115.056381 0.229 116.049515 0.648 116.062111 1.696 117.057365 7.715 117.069916 10.982 118.06514 2.541 119.049202 0.268 119.07309 0.418 120.080643 0.463 121.028496 4.906 122.01519 0.312 122.036308 6.497 123.044121 0.674 124.051964 8.021 125.059746 0.205 126.046463 1.153 127.054283 1.023 128.049515 1.411 128.062149 0.676 129.044876 0.185 129.057388 0.624 129.069916 0.519 130.065125 2.273 132.080841 2.754 133.065018 0.165 133.088715 0.227 134.036407 0.877 134.060135 0.228 135.022873 0.161 135.044296 0.158 136.015594 0.224 137.02037 0.16 137.023453 6.002 137.038818 0.143 139.054276 0.565 139.075424 5.982 140.049561 0.363 142.065201 1.636 143.073013 11.253 143.085602 0.211 144.074173 0.393 144.080826 73.556 144.083618 1.151 144.087524 0.629 144.091537 0.455 145.06485 3.445 146.060089 0.553 146.096313 0.581 149.059921 0.395 149.707031 0.542 149.710052 0.339 149.713837 0.534 149.715927 1.182 149.724625 0.331 150.031357 0.198 150.04657 0.912 151.039124 5.924 151.054459 0.264 152.046936 13.301 152.062149 1.114 154.064697 0.741 156.080704 1.098 158.096497 2.384 160.075836 1.95 161.038818 0.405 161.059738 0.191 163.054413 0.29 164.062393 0.256 165.070129 0.488 166.065491 0.209 167.070587 9.838 167.073196 0.515 168.080887 0.875 169.065109 0.307 170.096588 2.202 171.091568 0.458 172.075638 0.4 173.515091 0.367 173.519058 0.634 173.522934 0.796 173.525406 0.791 173.527512 0.767 173.532913 0.47 175.075516 0.327 176.062393 0.487 177.057709 0.223 177.07016 0.148 178.065521 0.261 178.086487 0.503 180.042114 0.224 180.081314 0.443 182.096664 0.74 184.099533 0.401 185.081131 1.925 185.107574 2.723 187.054474 0.478 188.049744 0.182 188.062241 0.346 189.070206 1.008 190.06546 0.965 190.08725 0.488 191.073242 1.21 192.081085 0.779 192.102142 10.629 193.075958 0.156 193.088882 0.694 194.096573 0.802 195.051971 0.259 195.055008 0.63 195.057068 0.748 195.061523 0.66 195.06546 100.0 195.073944 0.283 195.076096 0.685 195.078995 0.177 195.091827 0.273 195.106918 0.348 196.112289 0.192 197.107574 1.15 198.046402 0.178 199.054657 0.197 199.123947 0.396 200.062363 0.676 201.057755 0.227 201.070221 0.357 202.065598 0.284 202.078049 0.995 203.07338 0.467 204.081192 1.135 204.102036 0.698 205.076492 0.607 206.097397 0.388 208.112778 0.366 209.107559 0.186 217.088684 0.357 218.096603 0.454 221.107803 1.19 222.113571 0.375 223.123672 1.115 224.128738 2.311 231.104935 0.326 232.112991 0.524 233.107864 0.165 234.116074 0.562 235.123657 1.987 236.129562 2.876 244.112762 0.492 246.12854 1.014 247.12291 0.223 249.138901 0.192 258.128296 0.877 260.109406 0.322 261.138947 0.166 274.123688 0.547 275.15509 0.435 303.150055 0.44 306.149475 0.705 335.176178 5.862 367.202698 3.418 579.272949 3.592 END IONS BEGIN IONS TITLE=CCMSLIB00010131120 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131120 SCANS=1396 53.038586 0.652 71.048859 0.934 79.053986 3.265 81.033165 1.357 81.069626 1.275 91.054047 2.547 94.064896 1.445 95.048927 2.268 96.056595 0.897 106.064857 1.14 108.056679 0.738 109.064713 2.713 111.043991 2.003 115.05442 1.152 117.069725 2.151 118.06498 1.997 120.080643 0.951 122.035995 1.35 124.051811 2.641 129.069931 1.066 130.065048 4.666 132.080765 3.376 139.075226 6.143 143.072678 2.34 144.080734 64.391998 144.091537 0.933 145.064911 0.733 146.096237 1.192 149.060013 0.81 149.707031 1.113 152.046783 7.437 154.063904 0.948 156.080643 2.254 158.096497 4.894 160.075821 1.194 167.070694 3.937 168.080811 1.797 170.096573 4.52 171.091568 0.941 172.075638 0.821 173.515091 0.753 173.519058 1.302 173.525314 1.579 173.527512 1.574 173.532913 0.966 175.075516 0.672 180.081314 0.91 182.096664 1.52 184.099533 0.824 185.08107 3.952 185.107574 5.59 190.08725 1.001 192.102142 12.166 194.096329 1.648 195.06543 100.0 195.106918 0.714 197.107529 2.361 199.123947 0.814 204.102036 1.433 206.097397 0.797 208.112778 0.752 217.088684 0.734 218.096603 0.933 221.107727 2.444 222.113571 0.769 223.123688 2.289 224.128754 4.745 231.104935 0.67 232.112991 1.075 234.116333 1.155 235.123779 4.08 236.129654 5.905 244.112762 1.01 246.12854 2.082 258.128296 1.8 260.109406 0.661 274.123688 1.123 275.154999 0.892 303.150055 0.903 306.149475 1.448 335.176788 7.7 367.202942 7.018 579.272949 7.374 END IONS BEGIN IONS TITLE=CCMSLIB00010131121 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131121 SCANS=1397 53.038586 1.013 71.048859 1.451 79.05397 5.07 81.033165 2.108 81.069626 1.979 91.054031 3.955 94.064941 2.244 95.048927 3.523 96.056595 1.394 106.064812 1.771 108.056679 1.145 109.064705 4.213 111.043938 3.111 115.05442 1.789 117.069664 3.341 118.064995 3.101 120.08065 1.477 122.035995 2.097 124.051811 4.101 129.069931 1.655 130.065109 7.246 132.080704 5.243 139.075241 9.541 143.072678 3.634 144.080734 100.0 145.064911 1.138 146.095673 1.149 149.060013 1.258 152.046799 11.549 154.063904 1.472 156.08075 3.501 158.096436 5.975 160.075684 1.802 167.070755 6.115 168.080811 2.791 170.096603 5.583 171.091827 1.373 172.075638 1.275 173.519058 2.023 180.081314 1.413 182.096664 2.361 184.099533 1.279 185.081085 6.137 185.107529 4.997 190.08783 1.044 192.102142 8.09 194.096527 2.559 195.06543 96.989998 197.107529 3.666 204.10202 1.931 206.097397 1.238 217.088684 1.14 218.096603 1.449 221.107727 3.795 222.113907 1.072 223.12384 3.554 224.128708 1.093 231.104935 1.04 232.112991 1.67 234.116333 1.793 235.123657 6.337 236.130478 5.404 244.112762 1.568 246.128464 3.233 258.128143 1.524 275.155304 1.373 335.17688 4.13 END IONS BEGIN IONS TITLE=CCMSLIB00010131122 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131122 SCANS=1398 149.707031 10.939 173.527512 15.467 173.532486 9.493 195.065491 100.0 367.203033 52.912998 579.272949 72.472 END IONS BEGIN IONS TITLE=CCMSLIB00010131123 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131123 SCANS=1399 79.054077 0.661 91.054085 0.705 94.064842 1.07 106.064911 0.935 109.064735 0.849 111.044075 1.17 117.069901 0.753 118.064957 1.573 120.080635 0.68 130.064896 1.743 132.080933 1.309 139.075211 1.472 144.080719 56.867001 144.091537 0.933 146.096588 1.192 152.046677 1.173 156.080505 1.834 158.096527 4.894 160.075943 1.194 167.070541 1.631 170.096542 4.52 171.091309 0.941 173.515091 0.753 173.525314 1.579 173.533508 0.69 175.075516 0.672 182.09668 1.296 185.080994 1.57 185.107605 5.59 190.086868 1.001 192.102142 12.166 194.095901 0.744 195.065414 100.0 195.106918 0.714 197.107529 0.885 199.123947 0.814 204.102036 1.433 208.112778 0.752 222.113281 0.769 223.12352 1.901 224.128769 4.745 235.124069 1.892 236.129166 5.905 246.128647 1.741 258.128357 1.8 260.109406 0.661 274.123688 1.123 275.154724 0.892 303.150055 0.903 306.149475 1.448 335.176758 7.7 367.202881 7.018 END IONS BEGIN IONS TITLE=CCMSLIB00010131124 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131124 SCANS=1400 53.038586 1.013 71.048859 1.451 79.053993 5.07 81.033165 2.108 81.069626 1.979 91.054031 3.955 94.064941 2.244 95.048874 3.523 96.056595 1.394 106.064812 1.771 108.056679 1.145 109.064705 4.213 111.043991 3.111 115.05442 1.789 117.069664 3.341 118.064995 3.101 120.08065 1.477 122.036079 2.097 124.051765 4.101 129.069931 1.655 130.065094 7.246 132.080719 5.243 139.075256 9.541 143.072647 3.634 144.080734 100.0 145.064911 1.138 146.095673 1.149 149.060013 1.258 152.046844 11.549 154.063904 1.472 156.080811 3.501 158.096466 5.975 160.075684 1.802 167.070694 6.115 168.080719 2.791 170.096573 5.583 171.091965 1.373 172.075638 1.275 173.518646 1.89 180.081314 1.413 182.096664 2.361 184.099533 1.279 185.081039 6.137 185.107498 4.997 190.08783 1.044 192.102081 8.09 194.096527 2.559 195.06543 96.989998 197.10762 3.666 204.10202 1.931 206.097397 1.238 217.088684 1.14 218.096603 1.449 221.107758 3.795 222.113907 1.072 223.123734 3.554 224.128708 1.093 231.104935 1.04 232.112991 1.67 234.116333 1.793 235.123672 6.337 236.130478 5.404 244.112762 1.568 246.128464 3.233 258.128143 1.524 275.155304 1.373 335.17688 4.13 END IONS BEGIN IONS TITLE=CCMSLIB00010131125 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131125 SCANS=1401 149.707031 10.939 173.527512 15.467 195.065506 100.0 367.203094 52.912998 579.273254 72.472 END IONS BEGIN IONS TITLE=CCMSLIB00010131126 PEPMASS=579.27 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=MCE-DRUG NAME=DESERPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 INCHIAUX=CVBMAZKKCSYWQR-WCGOZPBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131126 SCANS=1402 79.054077 0.661 91.054085 0.705 94.064842 1.07 106.064911 0.935 109.064735 0.849 111.044075 1.17 117.069901 0.753 118.064957 1.573 120.080635 0.68 130.064896 1.743 132.080933 1.309 139.075211 1.472 144.080719 56.867001 144.091537 0.933 146.096588 1.192 152.046677 1.173 156.080505 1.834 158.096512 4.894 160.075943 1.194 167.070541 1.631 170.096558 4.52 171.091309 0.941 173.525314 1.579 175.075516 0.672 182.09668 1.296 185.080994 1.57 185.107666 5.59 190.086868 1.001 192.102142 12.166 194.095901 0.744 195.06543 100.0 195.106918 0.714 197.107529 0.885 199.123947 0.814 204.102036 1.433 208.112778 0.752 222.113281 0.769 223.12352 1.901 224.128754 4.745 235.124069 1.892 236.129196 5.905 246.128647 1.741 258.128357 1.8 260.109406 0.661 274.123688 1.123 275.154724 0.892 303.150055 0.903 306.149475 1.448 335.176819 7.7 367.202881 7.018 END IONS BEGIN IONS TITLE=CCMSLIB00010131127 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131127 SCANS=1403 42.033901 0.272 42.751869 0.209 43.029133 12.865 46.968391 0.292 47.254517 0.125 48.984013 0.235 54.021294 1.239 55.029106 2.668 56.036938 2.531 60.055565 63.282001 60.058926 1.118 60.061901 0.532 60.064838 0.23 61.039608 0.571 61.979218 11.279 62.963257 0.577 63.99485 23.417 66.021263 8.014 70.039955 3.298 73.039703 0.169 73.979202 8.993 79.005707 0.279 80.024292 0.484 81.03215 0.597 82.039963 0.122 86.034805 2.828 88.990089 13.34 88.992523 0.154 91.005745 0.861 97.050858 0.439 98.034859 0.8 98.058678 0.448 100.990105 11.725 100.992287 0.133 106.016647 0.625 107.00071 0.202 107.035255 0.728 108.040947 0.131 108.043037 9.791 115.996231 0.523 116.000999 71.060997 116.004646 0.659 116.00914 0.992 116.015793 0.525 116.020004 0.506 125.045792 1.581 126.0298 0.15 126.053604 0.483 133.02771 0.128 140.996246 0.527 143.011993 4.576 143.056381 0.188 145.027557 0.32 149.712631 0.267 149.715637 0.487 149.718826 0.246 161.014709 0.418 161.022552 56.694 161.025528 0.332 161.030518 0.343 161.032669 0.207 170.023026 0.282 170.995728 0.338 170.998383 0.52 171.006973 100.0 171.011459 0.123 171.013672 0.574 171.015762 0.709 171.018295 0.145 171.020523 0.17 173.523315 0.24 173.525101 0.228 188.0336 1.687 188.977585 0.391 189.007568 0.269 189.009659 0.16 189.017578 55.342999 189.027786 0.319 189.057693 0.449 196.002136 0.589 213.0289 1.732 230.055664 39.647999 230.109161 0.309 END IONS BEGIN IONS TITLE=CCMSLIB00010131128 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131128 SCANS=1404 43.029045 14.021 55.028973 1.231 60.055565 100.0 60.058926 1.766 60.061901 0.841 60.064838 0.363 61.039608 0.902 61.97908 2.52 63.994678 10.037 73.979156 0.504 80.024139 0.472 86.034805 4.468 88.989937 6.648 91.00563 0.987 100.989983 5.665 107.035179 0.407 108.042915 11.101 116.000893 90.214996 116.009026 1.568 116.015793 0.829 116.020004 0.8 125.045731 0.685 143.011993 4.978 145.027557 0.506 161.022614 32.976002 171.007065 62.766998 173.522598 0.379 188.0336 2.666 188.977585 0.618 189.017609 87.454002 189.057693 0.71 213.0289 2.737 230.055664 62.652 230.109161 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010131129 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131129 SCANS=1405 43.029018 15.542 55.028973 1.364 60.055462 83.526001 60.059055 1.958 60.062576 0.932 61.97908 2.793 63.994678 11.126 73.979156 0.559 80.024139 0.523 86.034698 1.046 88.989937 7.369 91.00563 1.094 100.989983 6.279 107.035179 0.451 108.042908 12.305 116.000885 100.0 116.009026 1.738 116.015793 0.919 116.020004 0.887 125.045731 0.759 143.011993 5.518 161.022614 36.551998 171.007111 9.167 189.017715 9.126 END IONS BEGIN IONS TITLE=CCMSLIB00010131130 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131130 SCANS=1406 43.02916 2.461 60.055611 100.0 60.058834 1.622 60.061054 1.277 60.064838 0.363 61.039577 0.689 86.034821 3.724 108.043213 0.366 116.001106 2.839 143.011993 0.46 161.022629 13.837 171.00705 62.766998 173.522598 0.379 188.033661 1.055 188.977585 0.618 189.017578 87.454002 189.057693 0.71 213.028763 1.292 230.055634 14.231 END IONS BEGIN IONS TITLE=CCMSLIB00010131131 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131131 SCANS=1407 43.029194 1.266 60.055626 85.216003 60.058823 1.215 60.061165 1.229 61.039631 1.439 86.034821 7.132 145.027557 0.808 161.022461 2.089 171.00708 65.621002 188.033569 4.256 189.017624 61.193001 213.028976 4.368 230.055679 100.0 230.109161 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010131132 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131132 SCANS=1408 43.029045 15.542 55.028999 1.364 60.055492 83.526001 60.05904 1.958 60.060863 1.534 60.062576 0.932 61.979118 2.793 63.994709 11.126 73.979156 0.559 80.024139 0.523 86.034698 1.046 88.989983 7.369 91.00563 1.094 100.990021 6.279 107.035179 0.451 108.042931 12.305 116.000916 100.0 116.009064 1.738 116.015793 0.919 116.020004 0.887 125.045731 0.759 143.012009 5.518 161.022629 36.551998 171.007141 9.167 189.017731 9.126 END IONS BEGIN IONS TITLE=CCMSLIB00010131133 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131133 SCANS=1409 43.029202 2.461 60.055664 100.0 60.058704 1.622 60.061214 1.277 60.062714 0.823 60.064838 0.363 61.039577 0.689 86.034889 3.724 108.043213 0.366 116.001152 2.839 143.011993 0.46 161.022644 13.837 171.007034 62.766998 173.522598 0.379 188.0336 1.055 188.977585 0.618 189.017532 87.454002 189.057693 0.71 213.028656 1.292 230.055542 14.231 END IONS BEGIN IONS TITLE=CCMSLIB00010131134 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131134 SCANS=1410 43.029194 1.266 60.055622 85.216003 60.058834 1.215 60.061165 1.229 61.039658 1.439 86.03479 7.132 145.027557 0.808 161.022324 2.089 171.007065 65.621002 188.033539 4.256 189.017624 61.193001 213.028976 4.368 230.055679 100.0 230.109161 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010131135 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131135 SCANS=1411 40.907051 0.201 40.909283 0.143 41.038666 1.131 42.033909 2.061 43.017918 0.03 43.054337 0.024 44.013184 0.025 44.049511 0.732 45.033546 0.122 48.984035 0.086 49.004387 0.28 50.01519 0.652 51.02026 0.039 51.022991 14.408 51.02528 0.066 52.018257 0.679 52.030823 3.405 53.002258 0.131 53.013424 0.03 53.026039 0.039 53.038643 0.705 54.033894 0.431 54.046436 0.021 55.017921 0.053 55.051811 0.021 55.054256 5.066 56.049526 0.133 57.057327 0.057 61.979267 0.196 62.015141 0.181 63.022968 0.477 64.018227 0.064 64.030785 0.137 65.026031 0.117 65.038612 0.398 66.03389 0.103 66.046432 0.17 67.041695 0.059 67.054192 0.153 68.049469 0.228 69.033592 0.042 69.069855 0.589 70.065086 2.54 72.983978 0.304 74.015099 0.043 74.999641 0.021 75.022964 0.251 76.018196 0.106 76.030815 0.24 77.03389 0.019 77.038605 11.086 77.041054 0.101 78.033882 1.656 78.046432 7.216 78.048477 0.092 79.041695 2.283 79.044334 0.028 79.05426 0.146 80.013138 0.02 80.049515 0.224 81.033546 0.035 81.057373 0.034 82.065125 0.148 83.072937 0.162 86.999672 0.038 87.022995 0.03 87.994896 0.03 88.030846 0.262 89.038651 0.176 90.033897 0.224 90.046471 0.113 91.04174 0.087 92.025742 0.04 92.049507 0.031 93.057381 0.112 95.036652 0.036 95.049194 7.363 95.051949 0.11 96.044441 2.039 96.080688 0.211 96.984016 0.11 98.090508 0.062 98.092636 0.073 98.096405 15.772 98.099289 0.198 98.10218 0.078 98.107689 0.077 98.111076 0.048 98.999672 0.378 99.994896 0.179 100.007469 0.048 101.002739 0.029 102.033905 0.166 102.091248 0.041 103.041794 0.055 104.042587 0.034 104.045158 0.165 104.04953 31.451 104.052979 0.32 104.055344 0.089 104.058739 0.036 105.033585 1.65 105.044807 1.206 105.053154 0.041 105.057365 8.021 105.060791 0.116 105.062714 0.038 106.028824 0.039 106.041382 0.338 107.036652 0.11 108.044502 0.046 111.995049 0.034 112.007568 0.091 113.01535 2.916 113.017853 0.026 113.107254 0.051 114.010574 0.171 114.022987 0.019 114.033966 0.105 115.041786 0.105 116.025826 0.064 116.049561 0.05 117.057396 0.195 118.065247 0.033 120.044456 0.081 122.060219 0.019 122.994453 0.038 122.999687 7.97 123.001869 0.109 123.00489 0.06 123.994926 0.019 124.112061 0.279 124.978905 0.048 125.002823 0.045 125.015366 0.136 126.010605 0.165 126.994675 0.034 128.026276 0.132 130.005493 0.03 130.04007 0.111 132.038651 0.054 132.04454 13.275 132.046799 0.128 132.049911 0.102 132.053818 0.023 133.042526 0.032 133.046234 0.267 133.052292 47.252998 133.054733 0.396 133.057755 0.392 133.061646 0.07 133.06398 0.03 134.055496 0.022 134.060013 0.024 138.010712 0.089 139.018555 0.059 140.019943 0.045 140.026291 5.733 141.010315 0.336 141.138657 0.124 142.005676 0.054 144.021286 0.022 149.679031 0.019 149.685867 0.02 149.701065 0.053 149.707916 0.108 149.710831 0.045 149.713989 0.069 149.716248 0.115 149.721542 0.092 149.725464 0.034 149.728455 0.047 149.743973 0.028 150.010681 0.286 150.055069 0.077 150.99469 1.923 151.018494 0.534 151.989975 0.021 152.026337 0.047 152.997757 0.03 154.005585 1.007 154.122971 0.159 156.138382 0.853 160.039429 0.034 160.06337 0.025 161.047485 0.045 166.005783 0.03 167.013535 0.331 168.021347 1.843 169.005447 0.123 170.000671 0.142 173.164993 1.911 173.169479 0.019 173.51973 0.047 173.521881 0.035 173.523819 0.17 173.526978 0.066 173.529739 0.044 178.005844 0.045 178.989777 0.087 195.009567 0.021 195.032227 0.098 195.961395 0.088 195.963409 0.023 195.973495 0.263 195.980637 0.031 195.982651 0.185 195.98732 0.063 195.990723 0.027 195.993683 0.037 195.996353 0.084 195.99942 0.067 196.002563 0.294 196.005554 0.722 196.007858 0.451 196.01619 100.0 196.024582 0.525 196.026779 0.523 196.029999 0.143 196.032883 0.188 196.035812 0.054 196.038925 0.073 196.041946 0.035 196.044922 0.024 196.049835 0.278 196.054321 0.028 196.058563 0.315 196.063278 0.032 196.070709 0.11 196.082047 0.056 196.095856 0.023 197.019562 0.041 198.03215 0.021 213.042786 0.073 214.027481 0.056 251.058594 0.021 279.071899 0.034 279.075714 0.025 279.089905 6.207 368.064941 0.07 368.173737 9.397 368.282379 0.071 END IONS BEGIN IONS TITLE=CCMSLIB00010131136 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131136 SCANS=1412 40.907051 0.483 40.909283 0.343 42.033772 0.129 44.049423 1.373 49.002342 0.193 49.005226 0.232 55.054085 1.261 67.054001 0.192 69.069618 0.158 70.064941 2.333 95.049026 0.118 96.080582 0.508 98.096329 15.49 98.102997 0.188 98.107689 0.185 98.111076 0.115 102.091156 0.098 104.049438 0.5 105.057137 0.207 113.014961 0.163 122.999527 0.204 124.112022 0.611 132.044342 0.874 133.05217 1.723 140.026093 0.721 149.710831 0.108 150.994446 0.246 154.005569 0.165 154.122971 0.383 156.138412 2.052 168.021347 0.464 173.165085 0.716 173.51973 0.112 173.5271 0.16 173.529739 0.105 195.961395 0.212 195.973679 0.632 195.982651 0.445 196.016251 100.0 196.049988 0.668 196.058563 0.757 196.070709 0.266 196.082047 0.134 213.042786 0.174 214.027481 0.134 279.09024 3.096 368.064941 0.168 368.173737 22.599001 368.282379 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010131137 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131137 SCANS=1413 42.033772 0.129 44.049362 1.373 49.00227 0.176 49.005177 0.232 55.054043 1.261 67.054001 0.192 69.069618 0.158 70.064888 2.333 95.049026 0.118 96.080536 0.508 98.096191 12.045 98.10321 0.188 98.107689 0.185 98.111076 0.115 104.049438 0.5 105.057137 0.207 113.014961 0.163 122.999527 0.204 124.111832 0.395 132.044342 0.874 133.05217 1.723 140.026093 0.721 150.994446 0.246 154.005569 0.165 154.123016 0.138 156.138474 0.127 168.021347 0.464 173.1651 0.221 173.5271 0.16 195.961502 0.212 195.97377 0.632 195.982544 0.445 196.016251 100.0 196.050034 0.6 196.058685 0.742 196.070755 0.266 196.081833 0.134 214.027481 0.134 279.090729 0.435 END IONS BEGIN IONS TITLE=CCMSLIB00010131138 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131138 SCANS=1414 40.907051 2.138 40.909283 1.52 98.096466 8.812 149.710831 0.48 154.122971 0.988 156.138412 9.081 173.16507 1.465 173.529739 0.465 196.016327 47.991001 279.090057 1.699 368.064941 0.744 368.173737 100.0 368.282379 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010131139 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131139 SCANS=1415 44.04953 0.831 49.002411 0.201 49.005287 0.197 55.054272 0.296 70.065086 0.819 96.080688 0.239 98.096413 16.101 98.10276 0.173 102.091156 0.102 124.112144 0.635 154.122955 0.398 156.138397 1.475 173.1651 0.744 173.51973 0.117 195.961258 0.187 195.973587 0.643 195.982788 0.321 196.016251 100.0 196.049942 0.695 196.058456 0.787 196.070663 0.271 196.082275 0.132 213.042786 0.181 279.09021 3.218 368.173523 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010131140 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131140 SCANS=1416 42.033772 0.129 44.049362 1.373 49.00227 0.176 49.005177 0.232 55.054043 1.261 67.054001 0.192 69.069618 0.158 70.064888 2.333 95.049026 0.118 96.080536 0.508 98.096199 12.045 98.10321 0.188 98.107689 0.185 98.111076 0.115 104.049438 0.5 105.057137 0.207 113.014961 0.163 122.999527 0.204 124.111832 0.395 132.044342 0.874 133.05217 1.723 140.026093 0.721 150.994446 0.246 154.005569 0.165 154.123016 0.138 156.138474 0.127 168.021347 0.464 173.1651 0.221 173.526611 0.16 195.961502 0.212 195.97377 0.632 195.982544 0.445 196.016251 100.0 196.050034 0.6 196.058685 0.742 196.070755 0.266 196.081833 0.134 214.027481 0.134 279.090729 0.435 END IONS BEGIN IONS TITLE=CCMSLIB00010131141 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131141 SCANS=1417 40.907051 2.138 40.909283 1.52 98.096481 8.812 149.710831 0.48 154.122971 0.988 156.138443 9.081 173.16507 1.465 173.529984 0.454 196.016373 47.991001 279.090057 1.699 368.064941 0.744 368.173767 100.0 368.282379 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010131142 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131142 SCANS=1418 44.04953 0.831 49.002411 0.201 49.005287 0.197 55.054272 0.296 70.065086 0.819 96.080688 0.239 98.096428 16.101 98.10276 0.173 102.091156 0.102 124.112144 0.635 154.122955 0.398 156.138397 1.475 173.1651 0.744 173.51973 0.117 195.961258 0.187 195.973587 0.643 195.982788 0.321 196.016251 100.0 196.049942 0.695 196.058456 0.787 196.070663 0.271 196.082275 0.132 213.042786 0.181 279.090179 3.218 368.173523 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010131143 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131143 SCANS=1419 40.01902 0.07 41.038689 0.066 42.033894 0.126 43.684471 0.464 43.686905 0.364 50.015179 0.123 51.022972 3.326 52.018261 0.059 52.03091 0.068 53.038624 0.479 55.017845 0.083 62.015114 0.622 63.022926 6.207 64.018173 0.128 64.0308 0.115 65.038574 5.723 66.033806 0.08 66.046402 0.189 74.015083 0.179 75.022911 5.686 76.018135 0.176 76.030754 0.685 77.038567 1.081 78.046417 0.255 79.054184 0.095 81.033524 0.071 86.015106 0.114 87.022888 0.551 88.018127 0.076 88.030731 0.195 89.038567 9.178 89.041054 0.126 90.033821 0.214 90.046417 3.093 91.054237 2.613 92.049438 0.076 95.049149 6.006 101.038597 0.705 102.033806 0.461 102.046417 1.611 103.054253 1.083 104.049522 0.228 105.044739 0.921 113.038574 0.549 114.03389 0.099 114.04644 0.224 115.049011 0.226 115.054237 35.935001 115.057159 0.39 115.059212 0.295 115.063896 0.126 116.049492 4.585 116.058174 0.062 116.06205 5.012 116.064331 0.064 117.05732 3.894 119.049171 3.199 120.044373 0.385 126.046432 0.08 127.041679 0.162 128.043854 0.105 128.049484 19.021999 128.051651 0.192 128.054962 0.148 129.044754 3.163 129.04776 0.06 130.040009 0.438 130.064972 0.209 132.057098 0.209 133.064804 0.265 134.060089 0.325 139.054306 0.059 140.049545 3.138 141.057343 1.282 142.058823 0.078 142.065216 16.614 142.067841 0.146 142.071701 0.115 143.060669 0.107 143.066864 0.46 143.072983 100.0 143.075714 1.023 143.079193 0.747 143.083298 1.091 143.087097 0.061 143.093689 0.554 143.099442 0.644 143.107239 0.255 143.114594 0.169 146.06012 6.311 149.702927 0.079 149.709778 0.085 149.712479 0.099 149.715881 0.244 149.718491 0.145 149.720596 0.103 149.724503 0.181 150.046524 0.182 152.062057 0.068 154.065125 0.131 160.075745 22.704 160.083679 0.138 163.054337 0.167 164.049484 0.065 165.069916 0.09 166.065277 0.091 167.073105 0.131 173.522308 0.16 173.524734 0.21 173.531601 0.128 178.065399 0.075 179.060425 0.061 179.073196 0.067 181.076019 0.111 182.060074 0.082 192.080902 0.124 193.06369 0.104 193.08873 0.152 194.09639 0.088 206.071548 0.096 207.079346 0.208 208.08728 0.245 219.091934 0.284 220.075974 0.077 221.095139 0.195 222.091599 0.107 222.102921 1.934 223.110809 0.453 250.097733 0.618 251.105606 1.674 264.112823 0.156 393.171021 23.033001 END IONS BEGIN IONS TITLE=CCMSLIB00010131144 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131144 SCANS=1420 43.684471 0.491 43.686905 0.385 115.054207 7.987 115.063896 0.133 116.049576 1.11 116.061852 0.437 117.057365 0.242 128.049438 0.393 130.064972 0.221 133.064728 0.159 140.049622 1.917 142.065231 14.378 143.072968 100.0 143.083267 1.153 143.093689 0.586 143.099442 0.681 143.107239 0.27 143.114594 0.179 146.06012 0.467 160.075775 16.305 173.531601 0.135 208.087448 0.259 219.091934 0.301 222.103088 2.044 223.110825 0.479 250.097763 0.654 251.105637 1.77 264.112823 0.165 393.171021 24.35 END IONS BEGIN IONS TITLE=CCMSLIB00010131145 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131145 SCANS=1421 115.054207 7.987 115.063896 0.133 116.04953 1.11 116.061852 0.437 117.057365 0.242 128.049438 0.393 130.065292 0.221 133.064728 0.159 140.049622 1.917 142.065277 14.378 143.073013 100.0 143.093689 0.586 143.099442 0.681 143.107239 0.27 146.06012 0.467 160.075882 9.895 208.087448 0.259 219.091812 0.187 222.103149 2.044 223.111023 0.479 250.098022 0.654 251.105972 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010131146 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131146 SCANS=1422 43.684471 2.015 43.686905 1.582 142.06514 0.817 143.073059 70.225998 160.075867 11.152 251.105453 1.494 393.171051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131147 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131147 SCANS=1423 115.054199 2.261 116.049843 0.207 130.064407 0.145 140.049637 0.415 142.06517 11.197 143.072906 100.0 143.083267 1.297 143.099442 0.693 143.107254 0.278 143.114594 0.201 160.075699 18.339001 173.531601 0.152 219.09201 0.338 222.102737 0.435 223.110382 0.254 250.097351 0.45 251.105484 1.991 264.112823 0.185 393.170868 2.952 END IONS BEGIN IONS TITLE=CCMSLIB00010131148 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131148 SCANS=1424 41.038647 7.699 42.033817 6.831 43.017853 3.095 44.049488 14.408 47.012772 14.645 50.015175 3.896 51.022984 61.205002 52.018246 0.771 53.038616 9.003 54.033775 26.327 54.036728 1.142 55.054153 9.084 56.049358 8.376 57.057411 0.477 58.065048 41.144001 58.068356 1.041 59.049179 0.794 63.022945 1.272 65.038589 2.578 66.046432 0.463 67.041672 1.218 67.054115 3.799 68.0494 14.189 69.03334 13.295 69.069679 2.505 70.064919 4.858 71.049164 1.294 72.080635 78.974998 72.085434 1.283 73.088364 1.865 74.015099 1.034 74.096329 4.13 75.022919 0.778 76.030769 1.935 77.038567 45.43 78.04644 1.808 79.02095 1.466 79.054169 63.141998 79.056297 1.109 80.049461 14.747 81.057266 12.973 81.069679 5.453 82.064865 18.746 83.085236 3.486 84.080643 2.78 86.096352 7.875 89.038597 1.471 91.054024 15.105 92.049438 0.617 93.057327 0.992 94.065025 12.952 95.049133 44.088001 95.072823 3.588 95.085388 1.418 96.044502 0.478 96.080742 50.028 97.028229 26.343 97.064781 0.586 98.015167 0.503 98.096512 0.47 102.046417 4.362 105.033401 53.280998 105.035706 0.482 105.044792 7.123 105.069878 3.84 106.065147 0.92 107.049026 20.412001 107.072952 1.775 107.085342 1.932 108.080727 10.114 109.088387 5.855 114.091499 0.457 115.054237 5.282 117.069679 1.955 122.096275 5.513 124.111816 62.451 124.121841 1.1 124.127579 0.99 125.119286 1.657 126.046486 1.121 127.054283 0.82 128.062073 7.876 129.069717 10.635 141.069946 2.139 142.122589 65.251999 142.12529 0.662 143.085495 2.337 149.713638 0.936 149.717102 1.282 149.719376 0.507 150.046402 0.873 152.062088 1.904 157.064865 1.082 162.046509 0.536 171.116806 7.188 173.059494 1.193 173.522507 1.404 173.525589 0.967 173.52858 1.255 185.059738 0.994 187.075119 1.311 189.12735 10.069 199.111786 3.886 203.070221 1.175 258.148926 3.024 267.138062 1.702 340.227203 9.866 358.237793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131149 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131149 SCANS=1425 41.038548 2.12 42.033737 6.831 43.017776 3.095 44.049381 8.951 47.012684 10.711 51.022835 3.796 53.038471 3.416 54.033669 26.327 54.036728 1.142 55.05407 9.084 56.049286 8.376 58.064964 41.144001 58.068356 1.041 67.054008 3.799 68.049232 14.189 69.033257 13.295 69.069626 2.505 70.064857 4.858 72.080528 78.974998 72.085434 1.283 73.088364 1.865 74.096153 1.496 77.038414 2.034 79.02095 1.466 79.05397 15.662 80.049301 4.329 81.057053 4.681 81.069603 5.453 82.064789 18.746 83.085236 3.486 84.080452 2.647 86.09613 2.882 91.054008 15.105 94.064873 12.952 95.048927 5.545 95.072639 3.588 95.08522 1.261 96.080475 15.928 97.02813 26.343 105.033257 33.243 105.045532 1.053 105.069855 1.113 107.048965 20.412001 107.085213 1.932 108.080559 4.955 109.088318 5.855 117.069679 1.955 122.09623 5.513 124.111694 62.451 124.121841 1.1 124.127579 0.99 125.119286 1.657 128.061874 1.611 129.069717 10.635 142.122467 51.917999 143.085419 2.337 157.064865 1.082 171.116806 7.188 173.059494 1.193 173.522507 1.404 173.525589 0.967 173.52858 1.255 185.059738 0.994 187.075119 1.311 189.12735 10.069 199.111786 3.886 203.070221 1.175 258.148926 3.024 267.138062 1.702 340.227203 9.866 358.237793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131150 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131150 SCANS=1426 42.033695 8.938 44.049305 5.687 54.033581 36.988998 54.036728 1.829 55.053982 12.422 56.049221 13.412 58.064861 8.547 67.053871 1.863 68.049126 12.838 69.03315 7.556 69.069557 3.888 70.064796 7.778 72.080406 35.217999 79.020927 2.347 79.053848 12.056 80.049294 1.893 81.056923 2.422 81.069527 8.731 82.064735 30.017 83.085136 5.582 84.080322 4.239 86.096054 2.669 91.053886 5.115 94.06472 10.901 95.072533 5.746 95.08522 2.019 96.080376 25.504999 97.028 42.181999 105.033081 30.215 107.048805 6.941 107.085213 3.094 108.080498 3.943 109.088203 9.376 122.096176 8.828 124.111671 100.0 124.121841 1.761 124.127579 1.586 125.119286 2.654 129.069489 6.587 142.122299 83.133003 171.116623 11.51 173.059494 1.911 173.523102 2.108 185.059738 1.592 187.074921 2.099 189.127182 16.122 199.111633 6.223 203.070221 1.881 258.148987 4.282 267.138062 2.725 340.227081 8.799 358.237854 40.958 END IONS BEGIN IONS TITLE=CCMSLIB00010131151 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131151 SCANS=1427 41.038548 2.685 42.033764 8.649 43.017792 3.919 44.049404 11.334 47.01268 13.562 51.022816 4.806 53.038448 4.325 54.033699 33.335999 55.054096 11.502 56.049343 5.369 58.064968 52.097 58.068356 1.318 67.054031 4.81 68.049263 17.966 69.033272 16.834999 69.069733 2.698 70.064903 1.633 72.080551 100.0 72.085365 1.625 73.088402 2.362 74.096153 1.894 77.038414 2.575 79.020973 1.687 79.053993 19.830999 80.049286 5.482 81.057083 5.928 81.069664 3.692 82.064865 5.35 83.085327 3.422 86.096138 3.649 91.054016 19.125999 94.064896 16.4 95.048897 7.022 95.072662 2.762 96.080589 6.219 97.028252 14.572 105.033302 42.092999 105.045532 1.333 105.069801 1.409 107.048965 25.846001 108.080574 6.274 109.088356 1.953 117.069679 2.475 122.096619 1.303 128.061874 2.04 129.069733 13.466 142.122604 38.549 143.085495 2.959 157.064865 1.37 171.117096 3.117 173.525589 1.225 189.127899 2.256 END IONS BEGIN IONS TITLE=CCMSLIB00010131152 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131152 SCANS=1428 42.033649 1.402 44.049366 1.224 54.033592 4.34 55.054043 1.757 56.04924 2.12 58.064957 1.037 68.049141 1.821 70.064934 2.136 72.080376 4.864 79.053894 2.266 81.069588 1.508 82.06472 6.155 83.085129 1.729 94.06488 1.196 95.072563 1.472 96.080383 5.221 97.028 8.188 105.033096 5.304 109.088326 2.258 122.096008 2.324 124.111664 47.759998 129.069778 1.12 142.122284 22.025 171.11647 2.612 173.521957 1.404 173.52858 1.255 187.075348 1.18 189.126999 3.061 199.111603 1.81 258.148895 3.024 340.227264 9.866 358.237793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131153 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131153 SCANS=1429 42.033768 14.97 43.017735 2.992 44.049408 11.398 47.012695 11.952 51.022881 3.586 53.038528 3.131 54.03373 63.661999 55.054131 19.41 56.04937 13.008 58.064987 41.138 67.054039 5.699 68.049286 26.679001 69.033287 25.834 69.069611 6.538 70.064903 5.111 72.080582 93.734001 72.085518 3.018 73.088326 4.067 79.054047 22.191999 80.049332 6.687 81.057083 7.347 81.069679 10.117 82.064941 21.115999 83.085342 6.972 84.080627 5.017 86.096199 3.71 91.054054 15.181 94.064941 25.311001 95.049019 4.916 95.072815 6.257 96.080627 27.039 97.028275 56.161999 105.033371 64.210999 105.069916 2.74 107.049034 29.351 108.080574 9.237 109.088493 8.458 122.096375 7.203 124.112053 22.671 129.06987 13.358 142.122665 100.0 143.085281 2.987 171.117096 12.31 189.127609 18.783001 199.112213 5.83 END IONS BEGIN IONS TITLE=CCMSLIB00010131154 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131154 SCANS=1430 41.038548 2.685 42.033779 8.649 43.017796 3.919 44.049427 11.334 47.012691 13.562 51.022839 4.806 53.038486 4.325 54.033726 33.335999 55.054127 11.502 56.049377 5.369 58.064999 52.097 58.068356 1.318 67.054077 4.81 68.049309 17.966 69.033318 16.834999 69.069756 2.698 70.064903 1.633 72.080589 100.0 72.085312 1.625 73.088402 2.362 74.096153 1.894 77.038414 2.575 79.020973 1.687 79.054047 19.830999 80.049301 5.482 81.057159 5.928 81.069672 3.692 82.06488 4.606 83.085373 3.422 86.096191 3.649 91.05407 19.125999 94.064941 16.4 95.048988 7.022 95.072624 2.762 96.080666 6.219 97.02832 14.572 105.033363 42.092999 105.045532 1.333 105.069801 1.409 107.049019 25.846001 108.08062 6.274 109.088356 1.953 117.069733 2.475 122.096619 1.303 128.062088 2.04 129.069809 13.466 142.122681 38.549 143.085602 2.959 157.064865 1.37 171.117172 3.117 173.525589 1.225 189.128143 1.886 END IONS BEGIN IONS TITLE=CCMSLIB00010131155 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131155 SCANS=1431 42.033649 1.402 44.049366 1.224 54.033623 4.34 55.054043 1.757 56.049282 2.12 58.064957 1.037 68.049149 1.821 70.064919 2.136 72.080383 4.864 79.053864 2.266 81.069626 1.508 82.064743 6.155 83.085129 1.729 94.06488 1.196 95.072563 1.472 96.080421 5.221 97.028023 8.188 105.033104 5.304 109.088326 2.258 122.096024 2.324 124.111717 47.759998 129.070084 1.12 142.12233 22.025 171.116379 2.612 173.52858 1.255 187.075348 1.18 189.127228 3.061 199.111603 1.81 258.149048 3.024 340.227356 9.866 358.237854 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131156 PEPMASS=515.244 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=MCE-DRUG NAME=Telmisartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131156 SCANS=1432 51.023003 0.65 53.038673 0.459 55.017918 0.975 57.247379 0.46 57.250851 0.445 63.022949 0.455 65.038643 2.038 67.017853 0.257 69.033554 0.189 77.038605 2.418 78.046448 0.337 79.054237 1.983 87.022949 0.653 89.038597 0.372 90.033867 0.411 90.046547 0.264 91.054245 0.538 92.049545 6.018 93.057358 0.211 95.049179 4.307 102.03392 0.209 102.046417 0.622 103.041725 1.11 103.054268 0.3 104.049492 0.682 105.033569 1.313 105.044769 0.704 106.065132 3.54 107.04924 0.42 110.015266 0.177 111.02298 0.309 113.038612 0.26 114.033928 0.219 115.054291 5.476 116.049568 0.521 117.057419 0.712 118.052818 0.169 118.065315 0.22 119.060486 0.767 120.044388 0.183 123.023026 0.181 126.046463 1.167 127.054314 0.441 128.062134 3.064 129.044815 0.879 129.069901 1.833 130.040009 0.241 130.065201 0.166 131.060471 1.804 132.068359 0.524 133.028519 3.224 133.076111 1.847 134.060211 0.234 137.038712 0.626 138.03389 0.37 138.046555 0.242 139.054321 2.433 140.049683 0.241 140.062119 0.414 141.069931 1.512 142.05275 0.205 143.049133 0.201 143.060547 3.705 144.068298 2.937 145.06488 1.549 145.076096 1.158 149.038696 0.234 149.703995 0.342 149.708588 0.184 149.712799 0.628 149.716003 1.056 149.718765 0.522 149.724106 0.2 149.727356 0.326 150.046509 0.537 151.054382 1.017 152.06218 13.298 153.066238 0.192 153.069992 9.241 154.077774 1.836 155.060516 0.927 155.085571 6.8 156.05574 0.24 156.068344 0.316 157.063644 0.242 157.07605 1.249 158.083893 1.084 159.091888 0.229 161.038773 0.81 162.034073 0.252 162.04657 0.966 163.041641 0.185 163.054398 5.245 164.049637 1.527 164.06221 6.357 165.044846 0.283 165.05751 0.393 165.070053 23.482 165.074203 0.229 166.065353 0.326 166.07785 2.464 167.085739 1.377 168.057129 2.009 168.068329 0.249 168.081024 0.243 169.064972 0.646 169.076172 0.278 170.071487 1.735 171.079468 0.31 171.091705 0.764 173.519318 0.584 173.521164 0.236 173.523697 0.792 173.526428 0.506 175.041901 0.458 177.057602 0.292 178.06546 0.373 179.060562 0.424 180.080872 0.239 181.064941 0.674 182.072769 0.201 183.080688 4.234 184.087067 0.358 188.04982 0.334 189.044952 0.315 189.057404 0.261 190.052811 0.263 190.065353 0.321 191.060516 1.314 192.068359 1.816 193.065033 33.404999 193.070374 0.206 193.076126 2.285 194.060303 0.339 194.072464 0.359 194.084137 0.248 195.091949 0.24 203.060715 0.777 204.06839 0.717 205.076309 1.638 206.084106 0.812 207.091949 2.026 211.063934 0.336 211.075653 64.698997 211.084793 0.239 211.087555 0.464 215.060501 0.357 216.068466 0.58 217.063812 0.983 217.076416 0.343 218.07164 1.769 218.084045 0.401 219.079483 1.051 219.092163 0.29 220.087326 4.052 221.095215 0.517 221.107697 0.935 222.115601 0.862 231.079468 0.491 232.087341 1.326 233.095047 1.437 234.102997 4.583 244.087158 0.768 245.082703 0.65 245.095001 0.558 246.090363 2.523 246.102829 1.32 247.110718 0.856 248.105927 0.423 248.118546 0.525 258.090179 0.184 258.102814 0.179 259.098114 2.397 260.105927 8.948 261.097168 0.317 261.10733 0.389 261.113708 33.445999 262.121643 1.091 271.098358 0.407 272.106018 0.315 273.113831 2.904 274.121643 3.485 275.129639 12.769 276.066498 0.658 276.114532 0.248 276.119659 0.8 276.123169 0.577 276.137421 100.0 276.15155 0.317 276.155029 0.601 276.207489 0.631 287.129608 0.936 288.137573 1.365 289.145325 17.131001 289.182922 0.39 290.15271 0.235 301.145142 0.201 302.152252 0.498 303.160919 7.336 305.176392 16.554001 317.176483 3.218 467.185974 0.83 497.23291 5.181 515.243652 25.573999 515.31189 0.42 END IONS BEGIN IONS TITLE=CCMSLIB00010131157 PEPMASS=515.244 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=MCE-DRUG NAME=Telmisartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131157 SCANS=1433 57.247379 0.529 57.250851 0.512 133.028656 1.452 141.069809 0.442 152.062149 3.303 153.06987 0.82 155.085648 2.475 165.070129 4.729 166.077972 0.858 167.0858 1.584 173.518799 0.671 173.521774 0.879 183.080811 3.627 193.065109 25.625 211.075729 54.966999 261.11438 1.602 262.12204 1.255 274.12149 0.471 275.129974 3.247 276.066498 0.757 276.137512 100.0 276.207489 0.726 288.138245 0.594 289.145477 16.851 289.182922 0.448 302.152252 0.573 303.16098 8.437 305.176453 19.039 317.176483 3.701 467.185974 0.954 497.23291 5.959 515.243652 29.413 515.31189 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010131158 PEPMASS=515.244 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=MCE-DRUG NAME=Telmisartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131158 SCANS=1434 133.028656 1.452 141.069809 0.442 152.062149 3.303 153.06987 0.82 155.085648 2.475 165.070129 4.729 166.077972 0.858 167.0858 1.584 173.518799 0.671 183.080811 3.627 193.065109 25.625 211.075729 54.966999 261.11438 1.602 262.12204 1.255 274.12149 0.471 275.129974 3.247 276.066498 0.757 276.137512 100.0 276.207489 0.726 288.138245 0.594 289.145477 16.851 289.182922 0.448 302.152252 0.573 303.16098 8.437 305.176514 19.039 317.176483 3.701 467.185974 0.954 497.23291 5.959 515.24292 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010131159 PEPMASS=515.244 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=MCE-DRUG NAME=Telmisartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131159 SCANS=1435 57.247379 1.8 57.250851 1.74 173.521774 2.99 211.075333 4.094 305.1763 35.644001 515.243652 100.0 515.31189 1.641 END IONS BEGIN IONS TITLE=CCMSLIB00010131160 PEPMASS=515.244 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=MCE-DRUG NAME=Telmisartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131160 SCANS=1436 133.02861 1.452 141.069809 0.442 152.062195 3.059 153.069839 0.82 155.085724 2.315 165.070206 4.544 166.078293 0.792 167.085754 1.532 173.51825 0.649 183.080872 3.627 193.065186 25.625 211.07579 53.666 261.114136 1.602 262.12204 1.185 274.12149 0.471 275.130035 3.247 276.066498 0.757 276.137573 100.0 276.207642 0.726 288.137482 0.556 289.145569 16.851 289.182922 0.448 302.152283 0.573 303.161133 8.437 305.176636 19.039 317.176575 3.531 467.186066 0.954 497.233185 5.588 515.24292 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010131161 PEPMASS=206.139 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=MCE-DRUG NAME=Dexpanthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131161 SCANS=1437 41.038609 7.725 42.033848 0.597 43.017845 14.949 43.041698 0.897 44.049534 1.205 45.033493 2.892 46.028748 3.198 47.012741 0.565 55.054169 3.424 56.013031 16.896 56.016449 0.408 56.049473 0.446 56.964638 0.707 57.033321 0.407 57.069832 6.971 57.934669 0.419 58.065063 36.404999 58.068314 0.862 59.049091 7.22 61.010498 0.662 62.018295 0.561 62.989761 1.477 65.038544 2.802 67.054176 13.584 68.049522 0.199 69.069786 6.047 74.023598 18.674999 76.075592 100.0 76.080139 1.741 76.083504 1.433 76.085648 0.916 78.013229 1.449 79.021095 2.186 79.054146 0.394 80.049492 0.268 81.057289 0.325 83.049057 1.187 84.044334 4.178 84.080772 0.403 85.064697 7.887 86.059982 1.55 87.080452 0.756 94.065125 0.418 95.049095 10.015 96.08075 1.097 97.06472 0.269 98.096184 0.491 102.054901 23.66 102.061188 0.448 102.914604 0.245 103.075272 5.208 111.067856 0.363 112.075691 0.95 113.059677 1.599 114.05497 0.276 124.075684 1.48 124.112114 0.364 126.091362 0.995 142.122635 1.231 149.714188 0.566 149.71698 0.691 149.720795 0.56 152.10701 1.147 153.959686 0.452 154.993454 2.131 155.493881 0.853 155.954666 0.478 155.991074 2.813 158.117249 0.534 170.109009 0.235 170.117661 37.081001 173.524765 0.339 188.128281 46.716 188.138275 0.315 206.138885 48.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010131162 PEPMASS=206.139 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=MCE-DRUG NAME=Dexpanthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131162 SCANS=1438 41.038555 7.725 42.033745 0.491 43.01783 14.949 43.041649 0.474 44.049515 1.205 45.033474 2.892 46.028717 3.198 47.012741 0.565 55.054134 3.424 56.012985 16.896 56.016449 0.408 56.049458 0.446 56.964638 0.707 57.033321 0.407 57.069805 6.971 57.934669 0.419 58.065048 36.404999 58.068314 0.862 59.049065 7.22 61.010498 0.662 62.018295 0.561 62.989761 1.477 65.038437 1.626 67.054085 13.584 69.069771 6.047 74.023537 16.296 76.075592 100.0 76.080139 1.741 76.083504 1.433 76.085648 0.916 78.013229 1.449 79.021095 2.186 79.054085 0.394 83.049057 1.187 84.044296 4.178 85.064682 7.887 86.059959 1.55 87.080437 0.756 95.049019 6.84 96.080681 0.971 98.096054 0.491 102.054863 23.66 102.061188 0.448 103.075272 5.208 113.059669 1.599 124.07563 1.48 126.091362 0.995 142.122574 1.231 149.720795 0.56 152.107025 1.147 153.959686 0.452 154.993454 2.131 155.493881 0.853 155.954666 0.478 155.991074 2.813 158.117249 0.534 170.117661 14.923 188.128311 27.375 206.138885 48.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010131163 PEPMASS=206.139 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=MCE-DRUG NAME=Dexpanthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131163 SCANS=1439 41.03854 21.219999 42.033745 1.348 43.017796 41.062 43.041649 1.303 45.03344 7.944 46.028671 8.783 47.012741 1.551 55.054134 9.405 56.012978 46.412998 56.016449 1.12 56.049458 1.225 56.964638 1.942 57.033321 1.118 57.069767 19.149 57.934669 1.15 58.064995 100.0 58.06834 2.367 58.070042 1.643 59.049015 19.833 61.010498 1.817 62.018295 1.542 62.989719 4.057 65.038437 4.465 67.054062 37.314999 69.069679 8.613 74.023476 17.386 76.075516 53.671001 78.01326 1.974 79.021004 1.97 79.054085 1.084 83.049057 3.185 84.044228 8.852 85.064629 5.918 95.049004 10.761 96.080627 2.667 102.054832 2.393 124.075745 1.095 153.959579 1.24 155.954666 1.314 END IONS BEGIN IONS TITLE=CCMSLIB00010131164 PEPMASS=206.139 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=MCE-DRUG NAME=Dexpanthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131164 SCANS=1440 41.038647 1.518 43.017887 6.381 44.049522 1.205 45.033516 1.729 46.028763 2.688 56.013069 1.595 57.069843 4.673 58.065105 23.858 58.068268 0.462 59.049099 6.494 62.98991 0.436 67.054169 3.738 69.069786 6.047 74.023552 16.296 76.075584 100.0 76.0802 1.741 76.083466 1.433 76.085709 0.916 78.013214 1.449 79.021103 2.186 83.049057 1.187 84.044327 4.178 85.064667 7.887 86.059975 1.55 87.080467 0.756 95.049019 6.84 96.080803 0.389 98.096054 0.491 102.054832 18.929001 103.075249 5.208 113.059669 1.599 124.075653 1.48 126.091522 0.542 142.122604 1.231 152.106995 1.146 153.959808 0.443 170.117615 11.383 188.128204 15.755 206.138779 6.247 END IONS BEGIN IONS TITLE=CCMSLIB00010131165 PEPMASS=206.139 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=MCE-DRUG NAME=Dexpanthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131165 SCANS=1441 43.017921 1.552 44.049503 0.558 45.033524 0.637 46.028751 0.705 57.06987 1.311 58.065113 10.167 59.04911 2.283 67.054123 1.195 69.069809 3.826 74.02356 8.16 76.075615 100.0 76.080063 1.43 76.083557 1.122 76.085587 0.854 78.013229 0.963 79.021133 1.328 84.04435 1.214 85.064743 3.819 86.059937 1.181 87.080399 0.571 95.049049 2.431 102.054886 24.17 102.061188 0.458 103.075302 4.802 113.059662 1.369 124.075508 0.606 126.09127 1.016 142.122513 0.633 149.720795 0.572 152.107056 1.172 154.993454 2.177 155.493881 0.872 155.991074 2.874 158.117249 0.545 170.117691 15.245 188.128372 27.966 206.138901 49.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010131166 PEPMASS=269.081 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=MCE-DRUG NAME=formononetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131166 SCANS=1442 46.994957 0.495 50.015156 0.357 51.022964 0.546 52.030781 0.355 55.017902 0.644 56.964626 0.616 61.010532 0.408 62.015068 0.524 62.018372 1.21 63.022923 3.495 64.030724 1.45 65.038597 0.514 68.997101 2.132 74.015083 0.706 75.022926 0.664 76.030716 0.782 77.038574 0.478 78.046379 0.457 79.021111 0.667 79.054138 1.196 80.025673 0.895 81.033401 0.696 87.022926 0.323 89.038567 14.468 90.046394 9.866 91.054115 0.618 92.025696 0.309 95.049026 0.891 98.015099 0.911 99.022911 0.42 100.03083 0.229 102.046364 0.92 103.054108 1.106 105.033325 0.415 105.069885 0.809 107.04911 4.631 108.020584 2.226 111.022781 0.225 115.054253 5.693 118.041306 22.225 118.043373 0.355 121.028435 0.401 122.015114 0.575 123.022964 0.194 123.044136 0.395 124.030769 0.246 125.038521 0.203 126.04641 0.918 127.054298 0.385 128.062103 2.682 129.069962 1.114 130.077866 0.198 131.049255 0.233 133.028442 0.734 133.064758 2.245 133.076065 0.573 136.015564 1.253 137.023422 4.784 139.054276 0.837 140.062164 0.234 141.069946 7.941 142.077866 0.532 144.057159 0.759 145.028534 0.245 145.064896 0.825 146.945816 0.466 149.713516 0.295 149.715546 0.905 149.717865 0.339 150.04628 0.347 151.054306 0.87 152.016403 0.6 152.062119 9.605 153.069977 4.313 154.026077 4.383 154.077805 0.342 155.04924 0.904 155.060394 0.427 155.085648 0.422 156.057022 3.987 157.06485 1.012 158.072647 1.626 163.039124 1.062 163.054367 0.342 165.069931 1.139 167.085846 0.286 168.057144 1.365 169.064987 19.917999 170.072845 6.75 171.044281 0.244 171.080658 0.292 173.521149 0.191 173.523911 0.467 173.526398 0.404 179.049362 0.633 179.060532 0.238 180.057114 0.856 181.065018 7.184 182.072876 3.809 183.044281 0.311 183.08046 0.5 184.0522 1.12 185.096237 0.527 191.022476 0.532 195.080688 1.329 196.052048 1.143 196.08847 0.198 197.059906 19.128 198.067764 6.883 200.046921 1.182 209.06012 1.676 210.067398 0.491 211.075699 0.463 212.083389 0.409 213.079407 0.221 213.091324 40.640999 219.044617 0.205 224.046921 0.234 225.055008 7.533 226.062836 11.431 235.03923 0.489 236.047028 0.371 237.04126 0.191 237.054993 40.946999 253.049835 28.555 254.057648 17.898001 269.081268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131167 PEPMASS=269.081 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=MCE-DRUG NAME=formononetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131167 SCANS=1443 46.994957 0.495 55.017853 0.519 56.964626 0.616 61.010532 0.408 62.018372 1.21 68.996994 1.376 79.021111 0.667 79.054138 1.196 81.03334 0.696 90.046242 1.843 91.053978 0.618 95.04892 0.891 103.054108 1.106 105.033203 0.415 105.069885 0.809 107.049095 4.631 108.020538 2.226 118.04126 11.925 123.044136 0.395 128.062134 0.696 129.070023 0.612 133.028442 0.734 133.064758 2.245 133.076065 0.573 136.015488 0.888 137.023438 4.784 141.069839 0.648 142.077866 0.471 146.945816 0.466 152.016403 0.6 152.062057 2.474 153.070038 1.783 154.026077 4.383 156.056992 3.987 157.064819 0.951 158.072601 1.626 163.039124 1.062 165.069748 1.139 169.064957 3.378 170.072861 4.406 173.523972 0.415 173.526596 0.404 180.056931 0.856 181.065033 6.607 182.072815 2.709 183.080231 0.388 184.052307 1.12 185.096222 0.483 191.022476 0.532 195.080734 1.002 196.052155 1.143 197.059952 19.128 198.067795 4.861 200.046829 1.182 209.060547 1.031 210.067398 0.491 213.0914 15.302 225.055054 7.389 226.062912 11.431 237.05513 12.004 253.049973 9.775 254.057739 10.492 269.081268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131168 PEPMASS=269.081 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=MCE-DRUG NAME=formononetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131168 SCANS=1444 46.994957 2.587 55.017853 2.712 56.964626 3.222 62.018383 6.326 68.996994 7.192 79.021027 3.485 79.054138 6.252 81.03334 3.64 90.046242 9.634 91.053978 3.229 95.04892 4.657 103.054108 5.78 105.033203 2.169 105.069801 4.228 107.048973 16.051001 108.020493 11.64 118.041191 62.347 128.062134 3.641 129.070023 3.199 133.028503 2.762 133.064682 11.738 136.015366 3.032 137.023376 25.011 141.069839 3.388 142.077866 2.461 152.016296 2.022 152.062057 12.933 153.069885 9.322 154.025986 15.609 156.056992 20.844999 157.064819 4.972 158.072601 8.5 163.038818 2.054 165.069748 5.955 169.064957 17.66 170.0728 23.037001 173.526596 2.11 180.056931 4.476 181.065018 34.542 182.072784 14.164 184.052399 5.855 195.080475 4.705 196.052155 5.976 197.059921 100.0 198.067749 25.415001 200.046829 6.18 209.060455 5.389 210.067398 2.567 213.09137 30.441999 225.055084 38.626999 226.062912 51.504002 237.05513 39.084 253.049942 49.394001 254.057739 9.438 269.081635 6.848 END IONS BEGIN IONS TITLE=CCMSLIB00010131169 PEPMASS=269.081 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=MCE-DRUG NAME=formononetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131169 SCANS=1445 62.018196 0.489 173.523972 0.415 191.022476 0.532 213.091324 0.963 237.05455 0.433 254.057495 0.702 269.081207 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131170 PEPMASS=269.081 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=MCE-DRUG NAME=formononetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131170 SCANS=1446 61.010532 2.044 62.018448 4.851 79.021194 3.3 105.070015 2.747 107.049171 23.209999 108.020668 3.588 118.041336 49.248001 123.044136 1.982 133.028412 3.681 133.06485 8.699 133.076065 2.873 136.015564 4.45 137.023514 18.049999 146.945816 2.337 152.016464 3.005 153.07045 3.478 154.026138 21.968 156.057022 4.212 163.03923 5.325 170.073074 7.146 181.065094 12.31 182.072861 7.687 183.080231 1.944 184.052109 2.776 185.096222 2.423 195.080978 5.021 197.060089 27.917 198.067871 17.077 209.060745 2.486 213.091415 76.691002 225.054962 10.329 226.062912 57.292 237.055145 60.165001 253.049988 48.991001 254.057755 52.583 269.081482 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131171 PEPMASS=285.16 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=MCE-DRUG NAME=tropisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13? INCHIAUX=ZNRGQMMCGHDTEI-FUNVUKJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131171 SCANS=1447 41.03867 1.301 42.033878 0.452 44.049469 2.112 50.015217 0.608 51.023018 16.687 52.030861 0.397 53.038628 1.724 54.010117 0.085 55.054234 1.11 56.049435 0.807 57.057362 0.282 58.06506 0.561 62.015137 0.207 63.022961 1.71 65.038597 16.141001 65.040611 0.18 67.041664 0.162 67.054161 19.271999 67.057686 0.453 67.060539 0.353 68.049393 1.678 69.06974 0.245 70.064995 1.315 71.292046 0.174 77.038574 5.916 78.04644 0.783 79.020943 0.204 79.054169 0.425 80.049484 0.346 81.033546 0.086 81.05735 0.176 81.069695 0.351 82.065041 1.529 83.072823 1.035 89.038582 2.372 91.054214 38.272999 91.057373 0.427 91.060547 0.328 91.067429 0.249 93.057343 0.169 93.06237 0.171 93.069801 60.474998 93.072998 0.149 93.076103 0.649 93.080421 0.896 93.083328 0.596 93.087418 0.232 94.065117 0.98 95.049133 15.905 95.051926 0.227 95.072868 1.696 95.085449 4.885 96.080688 2.25 98.096283 0.524 105.044662 2.161 107.085403 0.333 108.080795 0.648 109.088585 1.011 116.049492 2.204 118.064873 0.218 122.096344 0.45 124.099815 0.164 124.112045 100.0 124.11599 0.432 124.119087 0.242 124.121094 1.64 124.128372 1.123 124.133087 0.832 124.139206 0.326 124.145309 0.179 134.096375 0.327 142.122711 1.91 144.031464 0.182 144.044449 9.75 149.7164 0.174 173.522308 0.21 285.064331 0.206 285.085541 0.613 285.101624 0.328 285.1604 86.686996 285.219543 0.56 285.234406 0.588 286.126801 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010131172 PEPMASS=285.16 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=MCE-DRUG NAME=tropisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13? INCHIAUX=ZNRGQMMCGHDTEI-FUNVUKJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131172 SCANS=1448 41.038624 0.358 42.033806 0.452 44.049431 2.112 51.022892 0.474 53.03854 0.691 55.054115 0.576 56.049381 0.807 58.065025 0.561 65.038445 1.45 67.054085 19.271999 67.058113 0.453 67.060539 0.353 68.049324 1.678 69.06974 0.245 70.064941 1.315 71.292046 0.174 77.038452 1.951 79.020943 0.204 79.054085 0.425 80.049484 0.268 81.069641 0.351 82.064987 1.529 83.072784 1.035 91.054085 22.099001 91.060547 0.328 91.067429 0.249 93.06237 0.171 93.06974 60.474998 93.076103 0.649 93.080421 0.896 93.083328 0.596 93.087418 0.232 94.06501 0.815 95.048996 10.787 95.072784 1.696 95.085381 4.885 96.080643 2.25 98.096283 0.524 105.044594 2.161 107.085335 0.333 108.080727 0.457 109.088547 1.011 116.049477 0.497 118.064873 0.218 122.096275 0.45 124.099815 0.164 124.111977 100.0 124.121094 1.64 124.128372 1.123 124.133087 0.832 124.139206 0.326 124.145309 0.179 134.096375 0.327 142.122711 1.91 144.031464 0.182 144.044464 9.75 173.522308 0.21 285.064331 0.206 285.085541 0.613 285.101624 0.328 285.1604 86.686996 285.219543 0.56 285.234406 0.588 286.126801 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010131173 PEPMASS=285.16 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=MCE-DRUG NAME=tropisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13? INCHIAUX=ZNRGQMMCGHDTEI-FUNVUKJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131173 SCANS=1449 41.038624 0.591 42.033783 0.748 44.049423 3.493 51.022892 0.784 53.038506 1.142 55.054134 0.952 56.04937 1.334 58.06501 0.928 65.038422 2.398 67.054077 31.868 67.058113 0.748 67.060539 0.584 68.049309 2.775 69.069717 0.405 70.064941 2.175 77.038422 3.225 79.05407 0.702 80.049484 0.443 81.069633 0.58 82.064987 2.528 83.0728 1.712 91.054077 36.542 91.060547 0.543 91.067429 0.412 93.069725 100.0 93.076256 1.04 93.080414 1.388 93.08329 0.985 93.087616 0.384 94.064972 1.347 95.048988 17.836 95.072792 2.804 95.085358 8.078 96.080627 3.72 98.096298 0.866 105.044609 3.574 107.08532 0.506 108.080742 0.756 109.088516 1.672 116.049477 0.822 118.064873 0.36 122.096214 0.745 124.112038 69.995003 124.12085 1.266 124.133385 0.679 134.096558 0.54 142.122726 3.158 144.044434 16.122999 END IONS BEGIN IONS TITLE=CCMSLIB00010131174 PEPMASS=285.16 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=MCE-DRUG NAME=tropisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13? INCHIAUX=ZNRGQMMCGHDTEI-FUNVUKJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131174 SCANS=1450 71.292046 0.201 79.020958 0.234 91.054062 0.288 93.069542 5.093 95.085518 0.194 124.099815 0.19 124.11174 58.681 124.121796 1.171 124.127922 0.796 124.132568 0.571 124.139313 0.245 144.045547 0.238 285.064331 0.238 285.085541 0.707 285.101624 0.379 285.16037 100.0 285.219543 0.646 285.234406 0.678 286.126801 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010131175 PEPMASS=285.16 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=MCE-DRUG NAME=tropisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13? INCHIAUX=ZNRGQMMCGHDTEI-FUNVUKJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131175 SCANS=1451 42.033859 0.171 44.049438 1.508 53.038666 0.194 55.05407 0.246 56.049412 0.321 58.065044 0.395 65.038536 0.346 67.054108 7.444 68.049393 0.456 69.069778 0.174 70.064941 0.692 77.038521 0.795 79.020935 0.204 79.054108 0.292 81.069649 0.209 82.064995 0.812 83.072731 0.396 91.054108 10.548 93.06237 0.171 93.069763 59.407001 93.075958 0.649 93.080429 0.896 93.083374 0.499 93.087204 0.21 94.065109 0.287 95.049026 3.39 95.072769 0.831 95.085403 4.604 96.080658 1.722 98.096268 0.358 105.044556 0.689 107.085342 0.333 108.080688 0.168 109.088615 0.5 122.096344 0.406 124.112068 100.0 124.120766 1.64 124.128647 1.123 124.133247 0.832 124.139137 0.326 124.145309 0.179 134.096146 0.261 142.122696 1.055 144.031464 0.182 144.044464 4.824 173.522308 0.21 285.161041 3.385 END IONS BEGIN IONS TITLE=CCMSLIB00010131176 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131176 SCANS=1452 40.030869 0.113 41.026115 0.274 41.038692 0.312 42.033947 0.059 43.041855 0.023 50.015209 0.129 51.023018 1.55 52.018272 0.217 52.030857 0.425 53.002258 0.016 53.026119 0.017 53.03867 0.431 54.010082 0.037 54.033916 0.715 54.046494 0.411 55.017902 0.026 55.054302 0.033 56.049561 0.098 58.960411 0.074 61.007351 0.016 62.015163 0.179 63.022987 1.612 64.030823 2.037 65.026085 0.374 65.036514 0.018 65.03862 8.566 65.040764 0.082 66.033905 0.057 66.046448 3.051 66.048538 0.026 67.041702 0.913 67.054306 0.048 68.049538 0.06 69.057404 0.028 74.015121 0.019 75.022995 0.162 76.018196 0.026 76.030838 0.066 77.038643 2.787 77.041283 0.03 78.033882 1.203 78.046471 0.192 79.04174 0.124 79.054291 4.804 79.056679 0.067 80.049538 0.736 80.062149 0.104 81.033592 0.075 81.057396 0.032 81.069962 0.065 82.041443 0.022 89.038628 1.274 90.033974 0.055 90.046471 0.994 91.041817 1.697 91.044357 0.02 91.049011 0.035 91.051476 0.193 91.054291 15.364 91.056976 0.204 91.05954 0.029 92.037163 0.027 92.047112 0.044 92.049545 3.628 92.052368 0.049 92.062126 0.282 93.052895 0.025 93.054375 0.035 93.057381 9.455 93.060226 0.112 93.062866 0.02 93.069939 0.087 94.065254 0.025 95.049225 2.347 95.05278 0.024 96.044464 1.226 98.060127 0.027 101.038704 0.068 102.033974 0.039 102.046516 0.04 103.041916 0.024 103.054337 0.103 104.049583 1.718 105.044823 0.292 105.057404 0.164 105.069977 0.094 106.060936 0.033 106.065193 6.282 106.06897 0.058 107.049049 0.038 107.073074 1.626 107.085724 0.034 108.044495 0.085 108.080849 0.083 109.05233 1.141 109.064911 0.035 110.060158 0.669 115.054337 0.039 116.049591 0.219 117.052765 0.044 117.055229 0.095 117.057449 4.408 117.060272 0.049 117.062279 0.032 117.069984 0.023 118.060326 0.099 118.062889 0.088 118.065254 20.323999 118.067848 0.239 118.070175 0.168 118.073303 0.036 119.042549 0.016 119.049248 0.078 119.052994 0.062 119.056625 0.038 119.059052 0.036 119.06208 0.033 119.064667 0.056 119.067642 0.287 119.073029 62.478001 119.075264 0.925 119.077995 0.515 119.081398 0.224 119.084938 0.097 119.087975 0.117 119.090935 0.027 119.092758 0.121 119.095985 0.025 119.098541 0.041 120.044518 0.035 120.076736 0.028 120.080849 3.307 120.083755 0.039 121.088654 1.396 122.060188 0.083 122.096405 0.022 123.068016 0.031 124.075829 1.381 124.07811 0.02 125.047142 0.023 129.044891 0.057 132.081009 0.17 133.088913 0.075 133.991592 0.022 134.053116 0.023 134.063324 0.018 134.065872 0.029 134.070007 0.021 134.072113 0.167 134.075272 0.022 134.077652 0.141 134.081406 0.067 134.086945 0.141 134.090439 0.597 134.096497 100.0 134.098846 0.694 134.101746 1.142 134.105286 0.532 134.109222 0.08 134.111343 0.035 134.114929 0.372 134.118134 0.021 134.120361 0.292 134.124222 0.032 134.127823 0.136 134.134033 0.07 134.138199 0.027 134.141098 0.047 135.098206 0.034 135.100388 0.017 135.104279 7.79 135.106583 0.093 135.10965 0.068 135.113647 0.131 139.063309 0.041 149.712402 0.057 154.984924 0.044 167.094147 0.05 173.516663 0.034 173.526215 0.043 173.531204 0.037 240.139252 0.207 241.146576 0.154 286.12735 0.111 357.02417 0.071 357.126892 11.996 357.207153 0.05 357.231323 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010131177 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131177 SCANS=1453 56.0495 0.102 58.960411 0.18 79.054161 1.268 91.054276 0.287 92.049316 0.103 93.057304 0.343 95.048981 0.376 96.044411 0.343 104.049576 0.415 106.065132 2.836 107.049049 0.092 107.07296 0.936 108.080788 0.203 118.065262 0.817 119.05278 0.152 119.073006 32.448002 119.081642 0.549 119.085152 0.169 119.088387 0.287 119.093079 0.296 119.098541 0.1 120.080833 2.888 121.088646 1.713 122.060318 0.198 124.075714 0.991 132.081024 0.148 133.089081 0.1 134.072372 0.408 134.077454 0.345 134.096436 100.0 134.105988 1.303 134.11496 0.912 134.120438 0.716 134.127472 0.333 134.134033 0.173 134.140915 0.114 135.104218 18.6 135.113953 0.32 139.063324 0.1 149.712402 0.14 154.984924 0.107 167.094147 0.122 173.516663 0.082 173.526215 0.106 173.531204 0.091 240.139252 0.508 241.146576 0.377 286.12735 0.271 357.02417 0.174 357.126892 29.4 357.207153 0.122 357.231323 0.199 END IONS BEGIN IONS TITLE=CCMSLIB00010131178 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131178 SCANS=1454 56.0495 0.118 58.960384 0.208 79.054176 1.462 91.054276 0.331 92.049316 0.119 93.057304 0.395 95.049034 0.434 96.044411 0.396 104.049553 0.479 106.065147 3.268 107.049049 0.107 107.072975 1.079 108.080864 0.234 118.065254 0.942 119.05278 0.175 119.073021 37.400002 119.081314 0.633 119.088837 0.331 119.093079 0.341 119.098541 0.115 120.080856 3.328 121.088676 1.974 122.060318 0.228 124.075752 1.142 132.081039 0.17 133.089081 0.116 134.072372 0.471 134.077454 0.398 134.096512 100.0 134.105698 1.502 134.115112 0.66 134.120621 0.751 134.127487 0.336 134.134033 0.199 135.104309 11.33 139.063324 0.115 173.516663 0.095 240.139526 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010131179 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131179 SCANS=1455 119.085152 0.573 134.096069 45.891998 134.106918 0.652 134.114563 0.669 134.119766 0.366 135.103882 4.449 149.712402 0.475 154.984924 0.363 173.531204 0.31 241.146255 0.875 357.02417 0.592 357.126862 100.0 357.207153 0.415 357.231323 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010131180 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131180 SCANS=1456 58.960457 0.102 79.054077 0.243 95.048737 0.09 104.04966 0.135 106.065086 0.764 107.072922 0.264 108.080643 0.114 118.065308 0.127 119.072945 8.28 119.082733 0.165 119.086983 0.092 120.080803 1.814 121.0886 1.285 124.0756 0.336 132.080994 0.105 134.09642 100.0 134.106155 1.22 134.11496 0.912 134.120377 0.716 134.127472 0.333 134.140915 0.114 135.104202 18.6 135.113953 0.32 167.094147 0.122 173.526215 0.106 240.139175 0.508 241.146805 0.377 286.12735 0.271 357.127899 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010131181 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131181 SCANS=1457 56.0495 0.118 58.960384 0.208 79.054176 1.462 91.054276 0.331 92.049316 0.119 93.057304 0.395 95.049034 0.434 96.044411 0.396 104.049553 0.479 106.065163 3.268 107.049049 0.107 107.07296 1.079 108.080864 0.234 118.065254 0.942 119.05278 0.175 119.073029 37.400002 119.081314 0.633 119.088837 0.331 119.093079 0.341 119.098541 0.115 120.080864 3.328 121.088676 1.974 122.060318 0.228 124.075752 1.142 132.081039 0.17 133.089081 0.116 134.072372 0.471 134.077454 0.398 134.096527 100.0 134.105698 1.502 134.115112 0.66 134.120621 0.751 134.127487 0.336 134.134033 0.199 135.104324 11.33 139.063324 0.115 240.139526 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010131182 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131182 SCANS=1458 119.085152 0.573 134.096069 45.891998 134.106918 0.652 134.114563 0.669 134.119766 0.366 135.103882 4.449 149.712402 0.475 154.984924 0.363 241.146255 0.875 357.02417 0.592 357.126862 100.0 357.207153 0.415 357.231323 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010131183 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131183 SCANS=1459 58.960457 0.102 79.054077 0.243 95.048737 0.09 104.04966 0.135 106.065086 0.764 107.072922 0.264 108.080643 0.114 118.065308 0.127 119.072952 8.28 119.082733 0.165 119.086983 0.092 120.080803 1.814 121.0886 1.285 124.0756 0.336 132.080994 0.105 134.09642 100.0 134.106155 1.22 134.11496 0.912 134.120377 0.716 134.127472 0.333 134.140915 0.114 135.104202 18.6 135.113953 0.32 167.094147 0.122 173.526215 0.106 240.139175 0.508 241.146805 0.377 286.12735 0.271 357.127899 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010131184 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131184 SCANS=1460 40.802292 0.19 41.038673 1.895 50.015186 0.931 51.022991 9.294 52.030823 1.499 53.038639 2.795 55.017929 0.073 55.054279 0.415 62.015114 0.36 63.022949 3.025 65.038589 24.129 65.040642 0.15 67.054245 0.668 74.015114 0.099 75.022926 0.242 76.030777 0.295 77.038589 11.904 77.040619 0.207 78.046417 9.732 78.049088 0.091 79.05423 4.444 80.062073 0.087 81.033501 0.08 87.022972 0.125 89.038589 1.837 91.05043 0.151 91.054222 46.408001 91.056877 0.56 91.059464 0.097 92.062073 0.091 93.06987 1.959 95.049164 14.421 95.051941 0.164 102.046417 0.584 103.054253 13.598 103.05825 0.134 104.062065 13.581 104.064781 0.119 105.044754 2.074 109.064835 0.513 115.054276 2.89 116.062149 0.177 117.069901 5.052 117.072037 0.076 118.065132 0.145 118.077736 0.091 119.060417 0.145 119.076118 0.112 119.080208 0.498 119.085526 100.0 119.087654 1.168 119.090553 0.791 119.09407 1.041 119.096382 0.082 119.100906 0.53 119.10527 0.535 119.111 0.169 121.064865 0.243 133.07605 0.349 146.071304 0.162 147.079132 0.093 149.71347 0.234 149.715897 0.345 149.718369 0.156 157.076202 0.115 158.071411 0.072 159.079163 0.154 160.087021 0.785 161.094864 0.486 162.102692 0.244 173.516129 0.133 173.523361 0.222 173.525436 0.25 174.102798 0.448 187.097992 0.074 188.082062 0.35 189.077118 0.076 190.097626 0.15 198.102753 0.094 202.097473 0.076 203.093018 0.169 204.100876 0.207 206.092529 0.103 215.092926 0.372 218.092392 0.078 226.097839 0.128 231.124573 0.083 243.124191 0.31 247.119324 0.754 248.127045 0.603 249.134903 1.183 261.134949 2.008 280.181885 0.449 367.213409 9.019 END IONS BEGIN IONS TITLE=CCMSLIB00010131185 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131185 SCANS=1461 40.802292 0.342 65.038551 0.32 77.038521 0.405 79.054054 0.734 91.0541 9.775 93.069649 0.681 95.048904 0.415 103.054161 1.12 104.06192 0.953 115.054184 0.503 117.069809 3.102 119.085419 100.0 119.094078 1.874 119.100906 0.954 119.10527 0.963 119.111 0.305 160.087219 0.352 161.094894 0.508 173.516129 0.24 188.082291 0.421 204.101013 0.367 243.123886 0.322 247.119629 0.971 248.12709 1.086 249.135117 1.322 261.134949 3.615 280.181885 0.809 367.213409 16.237 END IONS BEGIN IONS TITLE=CCMSLIB00010131186 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131186 SCANS=1462 65.038551 0.361 77.038521 0.456 79.054054 0.827 91.054092 11.018 93.069649 0.768 95.048904 0.468 103.054161 1.262 104.06192 1.075 115.054184 0.567 117.069809 3.496 119.085487 100.0 119.093796 0.883 119.101082 1.04 119.105385 0.854 119.111 0.343 160.087219 0.397 161.094894 0.573 188.082123 0.475 204.101013 0.414 249.135117 0.447 END IONS BEGIN IONS TITLE=CCMSLIB00010131187 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131187 SCANS=1463 91.054184 0.441 119.08551 100.0 119.093765 1.874 119.101318 0.91 119.105438 0.963 173.516129 0.24 188.082474 0.36 243.123886 0.322 247.119766 0.971 248.127365 1.086 249.135757 1.081 261.135529 1.233 280.183075 0.504 367.214539 1.377 END IONS BEGIN IONS TITLE=CCMSLIB00010131188 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131188 SCANS=1464 40.802292 0.57 119.085182 100.0 119.09478 1.936 119.100342 1.592 119.104851 0.997 247.119476 1.392 248.126572 0.988 249.134583 2.207 261.134766 6.033 280.181122 1.349 367.213318 27.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010131189 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131189 SCANS=1465 65.038551 0.361 77.038521 0.456 79.054085 0.827 91.054092 11.018 93.069633 0.768 95.048904 0.468 103.054176 1.262 104.061943 1.075 115.054184 0.567 117.069801 3.496 119.085487 100.0 119.101089 1.04 119.105415 0.854 119.111 0.343 160.087219 0.397 161.094894 0.573 188.082123 0.475 204.101013 0.414 249.135117 0.447 END IONS BEGIN IONS TITLE=CCMSLIB00010131190 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131190 SCANS=1466 91.054184 0.441 119.085495 100.0 119.093765 1.874 119.101318 0.91 119.105522 0.963 188.082474 0.36 243.123886 0.322 247.119766 0.971 248.127335 1.086 249.135635 1.081 261.135406 1.233 280.183075 0.504 367.214417 1.377 END IONS BEGIN IONS TITLE=CCMSLIB00010131191 PEPMASS=367.213 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=MCE-DRUG NAME=Linaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131191 SCANS=1467 40.802292 0.57 119.085106 100.0 119.09478 1.936 119.100342 1.592 119.104851 0.997 247.119324 1.392 248.126572 0.988 249.134583 2.207 261.134613 6.033 280.181122 1.349 367.213196 27.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010131192 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131192 SCANS=1468 42.033974 0.055 43.796005 0.461 43.798428 0.458 50.015217 0.083 51.023022 0.681 52.018291 0.128 53.0023 0.042 53.038692 0.439 54.033943 0.068 55.017956 0.847 59.049126 4.481 62.524574 0.041 63.02298 0.179 65.03862 0.804 68.013153 0.131 68.04953 0.722 69.520645 0.094 69.523193 0.226 69.525208 0.095 70.028786 0.041 71.012802 0.03 74.015175 0.158 75.02298 3.308 76.030777 0.104 77.038628 0.909 78.033897 0.789 78.046455 0.088 79.017914 0.408 79.041725 0.07 79.05423 0.1 80.013168 0.191 80.049538 0.163 81.033569 2.241 81.04483 0.083 82.028824 0.099 86.015083 0.04 87.022926 0.097 88.018196 0.189 89.038628 0.719 90.033981 0.072 90.04644 0.357 91.054298 11.278 91.05706 0.157 92.04953 0.086 93.044785 0.082 94.028839 0.049 94.05265 0.067 94.0653 0.027 95.049225 0.512 95.060432 0.46 96.044441 6.376 97.028511 0.927 98.015106 0.187 99.022949 0.097 100.030876 0.051 101.038681 3.931 102.033928 0.082 102.046516 0.107 103.041664 0.055 103.054337 0.09 104.037003 0.135 104.049576 0.099 105.033699 0.044 105.044815 1.071 106.028839 3.051 106.052711 0.046 107.012886 0.267 108.020699 0.044 108.044464 0.096 109.028526 1.11 110.03643 0.073 111.022942 0.039 113.038597 0.059 115.029198 0.18 115.054359 0.158 116.047211 0.044 116.049591 1.957 117.057396 4.377 118.028877 0.046 118.065186 4.209 119.049248 7.833 119.051323 0.083 119.054222 0.064 120.044502 0.194 121.007294 0.05 121.02858 0.072 121.039757 0.244 122.015144 0.199 122.023773 0.075 122.047562 0.1 123.022964 0.078 123.055351 1.327 124.039413 2.38 125.038567 0.097 126.046455 0.098 127.039078 1.486 127.054375 0.056 128.049561 3.183 129.04483 4.886 129.057465 0.066 129.069992 0.057 130.040115 0.205 130.065308 0.07 131.04805 0.062 132.008133 0.198 132.032104 0.028 132.044342 0.039 133.03978 0.928 134.023926 0.095 134.047577 0.216 134.060226 0.172 135.031631 0.765 135.044037 0.044 136.039429 4.375 137.031586 0.041 137.034714 2.96 137.038727 0.069 138.033813 0.064 139.054321 0.12 140.049606 0.23 141.044861 0.039 141.057419 0.073 141.070038 0.148 142.05275 0.113 142.065277 0.142 143.024216 0.166 143.060516 2.831 144.068253 0.043 145.064941 0.116 145.076355 0.048 146.060242 0.135 148.039413 0.167 148.050568 0.083 149.034729 0.424 149.038635 0.121 149.047318 0.1 149.058533 0.218 149.706055 0.073 149.708878 0.085 149.713699 0.087 149.715759 0.271 149.718033 0.109 149.720261 0.097 149.72316 0.1 149.729599 0.061 150.042572 2.41 150.046432 0.207 151.050354 2.813 151.054321 0.505 152.034409 0.396 152.049622 0.27 152.062195 0.219 153.044922 0.116 153.054642 0.049 153.057465 0.244 153.070053 0.119 154.065262 1.005 155.06044 0.203 155.073105 0.197 156.08107 0.093 160.026932 0.03 160.050827 0.055 161.034729 14.126 161.038864 0.052 161.042633 0.094 161.071075 0.477 162.030029 0.718 162.033966 0.046 162.042572 0.617 162.055161 0.154 163.050415 0.074 163.054428 0.137 164.049622 0.339 165.044922 0.054 165.057632 0.087 165.070358 0.049 166.065384 0.234 167.060669 0.096 167.073166 0.327 168.068497 0.13 168.080994 0.51 169.065048 0.767 169.076324 0.114 170.060287 0.576 170.071548 0.15 171.055466 0.049 172.050934 0.044 173.518631 0.115 173.524155 0.136 173.526535 0.041 173.52829 0.089 176.045746 0.119 176.049835 0.238 176.058197 0.059 176.062424 0.115 177.053604 1.341 177.057617 0.464 177.066055 0.057 178.052887 0.062 178.061478 0.234 178.065399 2.683 179.04541 0.457 179.060654 0.764 179.073242 0.104 180.056259 0.028 180.068481 0.304 180.081039 0.378 181.07634 0.697 182.060349 0.129 182.084076 0.348 183.055618 0.05 183.06813 0.161 183.07959 0.086 185.071152 0.124 186.034073 0.058 187.042038 0.063 187.05043 0.258 188.045715 0.152 188.049744 0.321 189.044769 0.074 189.057724 0.081 190.065399 0.49 191.060623 0.211 191.073242 0.369 192.068497 0.705 193.064072 0.056 193.076279 0.843 194.060318 0.431 194.071579 0.078 194.084137 0.293 195.055603 0.041 195.068359 0.041 195.079422 0.085 195.091934 1.888 196.076035 0.298 197.071701 0.042 200.058517 0.153 201.066208 0.158 202.05275 0.051 203.060715 1.011 204.04483 0.038 204.055984 0.126 204.068542 0.841 205.052597 0.081 205.064865 0.066 205.076385 5.433 206.060303 6.094 206.071701 0.359 206.084213 0.282 207.055893 0.029 207.068222 0.216 207.079437 1.777 208.063553 0.146 208.07608 0.145 208.087357 0.06 209.071381 0.27 210.066772 0.063 211.050598 0.027 211.063171 0.205 213.045074 0.153 213.066376 0.045 214.053055 0.044 215.06076 0.558 216.044724 0.069 216.055725 0.043 216.068726 0.171 217.063797 0.241 218.071823 0.214 219.05574 0.041 219.079498 0.555 220.06369 0.071 220.076279 0.09 220.087357 2.13 221.071365 0.69 221.095184 0.358 222.055435 0.083 222.066544 0.07 222.079208 0.318 222.102966 1.219 223.074402 0.055 223.08699 0.786 224.071045 0.078 229.063812 0.042 230.071762 2.776 231.055817 0.147 231.079544 2.3 232.063568 0.139 232.087341 1.296 233.07135 0.693 233.095169 0.185 234.055634 0.049 234.06665 0.084 234.079193 0.25 235.074417 0.839 236.058563 0.042 236.071121 0.234 236.08226 0.154 237.06636 2.034 238.061371 0.063 238.074127 0.89 239.069382 0.179 242.071671 0.065 243.055801 0.058 243.079453 0.124 246.066589 0.83 246.10289 0.089 247.074326 0.679 248.082245 1.426 248.118317 0.041 249.066238 0.171 249.089951 0.969 250.07402 0.441 250.082367 0.111 250.097702 18.707001 250.105545 0.051 251.069336 0.16 251.081787 2.023 252.065857 0.127 252.077072 0.051 258.066498 0.259 259.07428 1.01 260.082123 2.323 261.066284 1.171 261.090088 0.071 262.061615 0.08 263.069305 0.151 263.081696 0.064 274.061768 0.028 275.069611 0.63 276.04245 0.09 276.059418 0.087 276.06369 0.059 276.070557 0.145 276.077271 13.244 276.094635 0.086 276.11377 0.1 277.061218 0.222 277.085175 2.067 278.001068 0.126 278.021301 0.352 278.035767 0.277 278.059387 0.091 278.064484 0.086 278.069641 0.341 278.074646 0.635 278.078583 0.503 278.092804 100.0 278.106842 0.362 278.110748 0.569 278.116119 0.142 278.121002 0.127 278.12616 0.058 278.150269 0.276 278.16449 0.366 279.096344 0.116 289.085114 0.081 290.093079 0.542 292.108765 1.345 302.092773 0.04 304.087677 0.061 304.099823 0.078 304.108521 7.459 336.13446 11.497 394.057007 0.163 394.127289 0.224 394.177704 24.004 END IONS BEGIN IONS TITLE=CCMSLIB00010131193 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131193 SCANS=1469 43.796005 0.944 43.798428 0.937 59.049126 9.178 69.520645 0.193 69.525208 0.194 91.054131 1.25 95.049088 0.241 96.044235 0.417 106.028572 0.215 116.049538 0.443 117.057152 0.478 118.065056 3.17 119.049088 0.517 123.055222 0.545 124.039215 0.313 128.049423 0.977 129.044632 0.359 133.039764 0.246 136.039307 2.2 137.034698 0.327 143.060394 1.731 151.050247 1.446 161.034698 2.93 161.070892 0.484 162.042114 0.199 162.055313 0.171 168.080948 0.254 173.518631 0.235 173.523117 0.266 173.528809 0.182 178.06485 0.608 179.045303 0.244 181.076401 0.316 182.083664 0.239 187.050446 0.275 193.076157 0.24 195.091797 0.916 196.075958 0.195 205.07634 2.102 206.060425 2.588 207.079285 1.974 209.071472 0.213 215.061142 0.233 219.079514 0.249 220.087418 1.71 221.070999 0.282 221.095169 0.605 222.103012 1.618 223.086975 0.944 230.072266 0.175 231.079498 1.66 232.08725 1.722 233.071259 0.603 233.095215 0.31 235.074234 0.852 237.06633 1.59 238.074173 1.0 239.069427 0.229 247.073669 0.236 248.082306 2.92 249.089981 0.674 250.097778 8.401 251.081436 1.125 259.074005 0.374 260.082214 2.841 261.066193 1.027 276.04245 0.184 276.07724 12.003 277.085205 4.234 278.001068 0.259 278.021301 0.72 278.035767 0.568 278.092896 100.0 278.150269 0.565 278.16449 0.75 289.085297 0.166 290.093079 1.109 292.108765 2.754 304.108551 8.048 336.134796 13.399 394.057007 0.334 394.127289 0.46 394.177704 49.160999 END IONS BEGIN IONS TITLE=CCMSLIB00010131194 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131194 SCANS=1470 59.04911 11.829 69.52523 0.214 91.054131 1.611 95.049088 0.311 96.044235 0.537 106.028572 0.277 116.049538 0.57 117.057152 0.616 118.065056 4.086 119.049088 0.666 123.055222 0.702 124.039215 0.403 128.049423 1.259 129.044632 0.462 133.039764 0.317 136.039307 2.835 137.034698 0.421 143.060394 2.231 151.050247 1.863 161.034668 3.777 161.070892 0.624 162.042114 0.256 162.055313 0.22 168.080948 0.328 173.528809 0.234 178.06485 0.784 179.045303 0.315 181.076401 0.408 182.083664 0.308 187.050446 0.354 193.076157 0.309 195.091797 1.18 196.075958 0.251 205.076279 2.709 206.060364 3.335 207.079315 2.544 209.071472 0.274 215.061142 0.301 219.079514 0.321 220.087341 2.204 221.070999 0.363 221.095352 0.779 222.102875 2.086 223.086975 1.217 230.072266 0.226 231.079498 2.14 232.087189 2.219 233.071259 0.778 233.095215 0.4 235.074142 1.098 237.06633 2.049 238.074036 1.289 239.069427 0.295 247.073669 0.304 248.082275 3.764 249.089844 0.869 250.097733 10.828 251.081436 1.45 259.074036 0.483 260.082275 3.661 261.066193 1.324 276.077148 15.47 277.085052 2.463 278.021393 0.681 278.035553 0.493 278.092804 100.0 278.150299 0.566 278.16449 0.837 289.085297 0.214 290.092957 1.429 292.108612 1.493 304.108459 5.627 336.134033 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010131195 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131195 SCANS=1471 43.796005 1.92 43.798428 1.906 173.523911 0.541 278.093628 3.293 304.107849 0.374 336.135254 11.251 394.057007 0.679 394.127289 0.935 394.177734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131196 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131196 SCANS=1472 59.049145 7.168 69.520645 0.193 69.525185 0.194 118.065063 0.412 136.039337 0.228 161.035233 0.183 173.518631 0.235 173.522202 0.231 205.076889 0.225 206.060913 0.296 207.079102 0.292 220.087845 0.28 221.094528 0.174 222.103943 0.25 232.087555 0.316 235.074478 0.302 238.07486 0.198 248.082428 0.772 249.090424 0.22 250.097839 7.145 259.073914 0.18 260.082031 0.798 276.04245 0.184 276.077454 5.008 277.085266 4.234 278.001068 0.259 278.02121 0.72 278.035919 0.568 278.092957 100.0 278.150269 0.565 278.16449 0.75 290.093262 0.75 292.108826 2.754 304.108612 8.048 336.134644 13.399 394.176849 1.217 END IONS BEGIN IONS TITLE=CCMSLIB00010131197 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131197 SCANS=1473 59.049118 11.829 69.52523 0.214 91.054131 1.611 95.049088 0.311 96.044235 0.537 106.028572 0.277 116.049538 0.57 117.057152 0.616 118.065056 4.086 119.049088 0.666 123.055222 0.702 124.039215 0.403 128.049423 1.259 129.044632 0.462 133.039764 0.317 136.039307 2.835 137.034698 0.421 143.060394 2.231 151.050247 1.863 161.034668 3.777 161.070892 0.624 162.042114 0.256 162.055313 0.22 168.080948 0.328 173.528809 0.234 178.06485 0.784 179.045303 0.315 181.076401 0.408 182.083664 0.308 187.050446 0.354 193.076157 0.309 195.091797 1.18 196.075958 0.251 205.076279 2.709 206.060364 3.335 207.079315 2.544 209.071472 0.274 215.061142 0.301 219.079514 0.321 220.087341 2.204 221.070999 0.363 221.095352 0.779 222.102875 2.086 223.086975 1.217 230.072266 0.226 231.079498 2.14 232.087189 2.219 233.071259 0.778 233.095215 0.4 235.074142 1.098 237.06633 2.049 238.074036 1.289 239.069427 0.295 247.073669 0.304 248.082275 3.764 249.089844 0.869 250.097748 10.828 251.081436 1.45 259.074036 0.483 260.082275 3.661 261.066193 1.324 276.077148 15.47 277.085052 2.463 278.021393 0.681 278.035553 0.493 278.092773 100.0 278.150299 0.566 278.16449 0.837 289.085297 0.214 290.092957 1.429 292.108612 1.493 304.108459 5.627 336.134033 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010131198 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131198 SCANS=1474 43.796005 1.92 43.798428 1.906 278.093628 3.293 304.107849 0.374 336.135223 11.251 394.057007 0.679 394.127289 0.935 394.177734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131199 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131199 SCANS=1475 59.049156 7.168 69.520645 0.193 69.525185 0.194 118.065063 0.412 136.039337 0.228 161.035233 0.183 173.522202 0.231 205.076889 0.225 206.060913 0.296 207.079102 0.292 220.087845 0.28 221.094528 0.174 222.103943 0.25 232.087555 0.316 235.074478 0.302 238.07486 0.198 248.082428 0.772 249.090424 0.22 250.097855 7.145 259.073914 0.18 260.082031 0.798 276.04245 0.184 276.077484 5.008 277.085297 4.234 278.001068 0.259 278.02121 0.72 278.035919 0.568 278.092957 100.0 278.150269 0.565 278.16449 0.75 290.093262 0.75 292.108826 2.754 304.108643 8.048 336.134613 13.399 394.176849 1.217 END IONS BEGIN IONS TITLE=CCMSLIB00010131200 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131200 SCANS=1476 41.03867 2.262 42.03389 0.408 44.049568 0.187 45.03363 0.091 50.015167 0.529 51.022991 5.087 56.049522 0.495 58.065132 1.041 62.015137 0.655 63.022953 5.009 65.038589 44.032001 65.040779 0.38 67.017822 12.244 68.997093 0.086 74.06002 3.051 76.030769 0.189 77.038605 0.128 79.054276 0.169 89.038628 0.141 91.0504 0.275 91.05423 100.0 91.056915 1.254 91.060463 0.306 91.063873 0.415 95.049187 0.192 99.04409 0.135 102.046402 0.09 103.05426 0.125 104.025703 0.196 105.057358 0.245 105.06987 1.614 106.06517 0.38 108.044441 0.075 111.044128 1.359 115.054268 1.052 118.041283 0.221 119.085487 0.328 126.046509 0.146 127.054329 0.237 128.062119 2.634 129.033417 0.147 129.069946 1.725 130.041245 0.169 130.065063 0.086 133.052292 0.432 134.060074 0.727 135.104446 0.134 137.038635 0.103 139.054291 1.467 140.049591 0.457 140.062119 0.723 141.069901 1.006 142.041336 0.103 142.065292 0.113 143.072983 0.262 144.080704 0.077 145.064865 0.804 145.088608 0.172 147.044022 0.161 148.039383 0.104 148.112183 19.275999 148.125656 0.152 149.71344 0.237 149.71608 0.616 149.718094 0.13 150.018723 0.08 150.046539 0.55 150.055038 0.596 151.054337 0.156 152.049561 0.09 152.062134 1.718 153.069916 3.093 154.04129 0.291 154.065201 0.816 154.077606 0.116 155.049194 0.171 155.060501 0.392 155.073013 0.523 156.057098 0.124 156.080719 0.108 157.064911 0.257 158.096481 0.075 162.046524 0.086 163.054352 0.22 164.049591 0.192 164.06218 0.136 164.070847 0.083 165.070038 0.523 165.078644 7.791 166.065308 1.288 166.106369 0.201 166.114639 0.15 166.122849 24.632999 167.073135 1.987 168.057144 0.317 168.080933 1.826 169.064957 0.251 169.088699 0.35 170.060211 0.132 170.096542 0.45 171.068008 0.18 171.104385 0.485 173.519775 0.266 173.522736 0.352 173.525589 0.345 174.054962 0.109 176.034393 0.389 178.065231 0.354 179.073181 0.441 179.094238 0.2 180.057129 0.149 180.065796 0.236 180.080963 7.265 181.064957 0.521 181.076172 0.092 181.088821 2.265 182.060303 0.267 182.096634 1.923 183.06813 0.528 183.104492 0.915 184.075943 0.188 184.11232 0.088 186.055115 0.091 186.09137 0.131 189.066055 0.193 190.065308 0.163 191.073166 0.193 192.056931 0.097 192.080917 0.179 192.102158 0.735 193.065033 0.094 193.076111 0.108 193.08873 0.122 193.109894 1.125 194.060211 0.78 194.096558 0.264 195.068008 0.281 196.075897 1.536 196.112274 0.105 197.068466 0.271 197.083618 0.416 198.091522 1.988 199.099411 0.095 200.034531 0.434 200.070755 0.337 202.086517 0.114 206.060272 0.166 207.068115 0.402 208.075974 6.425 209.071518 0.144 209.083817 2.82 210.05513 0.106 210.076309 0.118 210.079315 0.13 210.091629 6.078 211.063034 0.106 211.099487 3.187 212.070679 0.094 214.050537 0.08 214.086594 0.143 217.060959 0.492 221.071335 0.334 222.055267 0.274 224.07074 0.214 225.07869 1.255 226.073395 0.138 226.086578 18.372999 227.081757 0.77 228.102295 0.11 235.063034 0.328 236.070953 3.289 237.06633 0.147 237.078812 0.706 238.074219 0.6 238.086472 0.084 239.082428 0.317 239.094284 0.202 240.08963 0.116 240.102234 0.802 241.060974 0.11 241.073563 0.085 241.109863 0.193 242.081421 0.335 243.090378 0.14 249.06604 0.116 249.087341 0.131 252.065735 0.138 253.073563 0.914 254.081451 3.392 255.076874 0.691 255.089111 0.125 256.097137 0.519 257.092194 0.091 257.105347 0.095 266.069061 0.151 267.089386 2.158 268.097229 7.507 269.091919 0.326 269.10498 11.917 270.076477 0.13 270.100189 0.164 281.092285 0.287 281.096344 0.143 283.071991 0.791 283.084167 0.093 284.092102 0.157 298.095398 0.842 299.080048 0.13 301.095398 0.399 313.131439 0.948 315.098083 12.076 327.097992 0.143 359.123932 1.731 480.213287 1.02 END IONS BEGIN IONS TITLE=CCMSLIB00010131201 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131201 SCANS=1477 58.064999 0.837 65.038422 1.735 67.017647 3.41 74.059814 0.856 91.05407 100.0 91.06076 1.305 91.064209 1.772 105.069756 4.306 111.044067 1.084 119.085487 1.401 148.112198 61.958 148.125656 0.649 165.078537 2.113 166.106369 0.859 166.122925 59.595001 168.081161 0.801 171.104523 0.858 173.519775 1.138 173.523026 1.396 173.525604 1.475 181.089981 0.807 182.097031 0.621 183.104584 1.175 193.109421 1.62 196.07608 0.587 200.034821 0.581 208.075867 1.394 209.083771 3.412 210.091782 6.676 211.099792 3.803 217.061188 0.699 225.077866 0.821 226.086731 11.272 227.082047 0.78 236.070847 1.964 237.079422 0.7 238.074921 1.007 239.083496 0.732 240.102264 1.118 242.081467 0.652 243.091141 0.6 253.073196 0.772 254.081711 6.055 255.077606 1.352 256.097412 0.944 267.08963 3.65 268.097717 6.574 269.105255 12.994 281.096344 0.612 283.072388 2.849 298.095947 3.074 299.080048 0.554 301.095734 1.706 313.132599 0.581 315.098145 51.573002 359.123932 7.074 480.213287 4.357 END IONS BEGIN IONS TITLE=CCMSLIB00010131202 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131202 SCANS=1478 58.064999 0.837 65.038422 1.735 67.017647 3.41 74.059814 0.856 91.054016 100.0 91.06076 1.305 91.064209 1.772 105.06971 4.306 111.044067 1.084 119.085434 1.401 148.112076 10.522 148.125656 0.649 165.078537 2.113 166.122864 2.503 168.081161 0.801 171.104523 0.858 173.519775 1.138 173.526291 1.475 181.089981 0.807 182.097031 0.621 183.104584 1.175 193.109421 1.62 196.07608 0.587 200.034821 0.581 208.075867 1.394 209.083771 3.412 210.091782 6.676 211.099792 3.803 217.061188 0.699 225.077866 0.821 226.086731 11.272 227.082047 0.78 236.070847 1.964 237.079422 0.7 238.074921 1.007 239.083496 0.732 240.102264 1.118 242.081467 0.652 243.091141 0.6 253.073196 0.772 254.081711 6.055 255.077606 1.352 256.097412 0.944 267.08963 3.65 268.097717 6.574 269.105255 12.994 281.096344 0.612 283.072388 2.849 298.095947 3.074 299.080048 0.554 301.095734 1.706 313.132599 0.581 315.098633 5.636 359.124542 0.964 END IONS BEGIN IONS TITLE=CCMSLIB00010131203 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131203 SCANS=1479 91.054306 27.115 105.069847 3.182 119.085564 1.716 148.112198 100.0 166.106369 1.386 166.122894 70.318001 173.523712 2.253 315.098053 83.237999 359.123657 11.417 END IONS BEGIN IONS TITLE=CCMSLIB00010131204 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131204 SCANS=1480 91.054596 3.88 148.112244 56.124001 166.12294 100.0 173.522278 2.118 173.524918 2.449 315.098175 44.365002 359.124359 4.945 480.213287 7.311 END IONS BEGIN IONS TITLE=CCMSLIB00010131205 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131205 SCANS=1481 58.064999 0.837 65.038422 1.735 67.017647 3.41 74.059814 0.856 91.054016 100.0 91.06076 1.305 91.064209 1.772 105.06971 4.306 111.044067 1.084 119.085434 1.401 148.112076 10.522 148.125656 0.649 165.078537 2.113 166.122864 2.503 168.081161 0.801 171.104523 0.858 173.519775 1.138 181.089981 0.807 182.097031 0.621 183.104584 1.175 193.109421 1.62 196.07608 0.587 200.034821 0.581 208.075867 1.394 209.083771 3.412 210.091782 6.676 211.099792 3.803 217.061188 0.699 225.077866 0.821 226.086731 11.272 227.082047 0.78 236.070847 1.964 237.079422 0.7 238.074921 1.007 239.083496 0.732 240.102264 1.118 242.081467 0.652 243.091141 0.6 253.073196 0.772 254.081711 6.055 255.077606 1.352 256.097412 0.944 267.08963 3.65 268.097717 6.574 269.105255 12.994 281.096344 0.612 283.072388 2.849 298.095947 3.074 299.080048 0.554 301.095734 1.706 313.132599 0.581 315.098633 5.636 359.124542 0.964 END IONS BEGIN IONS TITLE=CCMSLIB00010131206 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131206 SCANS=1482 91.054306 27.115 105.069847 3.182 119.085564 1.716 148.112198 100.0 166.106369 1.386 166.122894 70.318001 315.097992 83.237999 359.123657 11.417 END IONS BEGIN IONS TITLE=CCMSLIB00010131207 PEPMASS=480.213 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=MCE-DRUG NAME=nicardipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131207 SCANS=1483 148.112122 59.311001 166.122757 100.0 173.522278 14.128 315.098724 44.620998 359.125092 9.028 480.215942 9.391 END IONS BEGIN IONS TITLE=CCMSLIB00010131208 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131208 SCANS=1484 40.018257 6.418 41.038567 0.345 42.033913 6.163 43.01783 0.203 43.029156 1.008 43.054234 0.317 44.013168 0.551 45.033474 0.87 52.018215 12.555 53.038563 0.191 55.934357 0.036 57.033405 0.144 61.010647 0.152 62.018219 0.063 66.021294 0.028 67.02906 8.77 67.031174 0.094 68.013077 6.925 68.015282 0.075 69.008347 0.332 69.033371 0.346 69.044716 11.136 69.046974 0.119 70.028801 0.041 71.023987 0.686 71.049042 0.277 72.93705 0.21 73.028297 0.491 81.033371 0.113 85.039749 0.059 87.90641 0.055 94.040016 6.275 94.042793 0.077 95.017403 0.052 95.023987 38.499001 95.026886 0.483 95.029839 0.067 99.043922 0.26 102.929886 0.053 111.042694 0.035 111.969048 0.03 112.032089 0.242 112.038086 0.058 112.040619 0.073 112.043068 0.145 112.045876 0.496 112.050514 100.0 112.05497 0.964 112.058189 0.845 112.061714 0.078 112.06456 0.448 112.068611 0.448 112.073891 0.204 112.07885 0.09 112.133377 0.029 113.034706 0.034 117.054573 1.066 120.94046 0.026 149.714966 0.088 149.717773 0.026 150.951202 0.128 162.951691 0.081 168.962494 0.059 173.526047 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010131209 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131209 SCANS=1485 40.018192 0.383 41.03854 0.696 42.033791 1.074 43.017799 0.409 43.054192 0.639 45.03344 1.756 52.018097 1.242 53.038536 0.385 57.033356 0.29 62.018219 0.128 67.028923 1.208 68.012924 1.038 69.03331 0.697 69.044548 4.885 71.023804 0.259 71.048996 0.559 73.028244 0.99 81.033295 0.228 94.039856 1.86 95.023857 13.826 95.030144 0.125 99.043877 0.525 112.032089 0.487 112.0504 100.0 112.057953 1.705 112.064575 0.903 112.068611 0.903 112.073891 0.411 112.07885 0.182 117.054573 2.151 149.7146 0.177 150.951248 0.259 162.951691 0.162 168.962494 0.119 173.526047 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010131210 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131210 SCANS=1486 40.018192 0.698 41.03854 1.269 42.033791 1.959 43.017799 0.746 43.054192 1.166 45.03344 3.202 52.018097 2.265 53.038536 0.702 57.033356 0.529 62.018219 0.233 67.028923 2.202 68.012924 1.892 69.03331 1.272 69.044548 8.909 71.023804 0.471 71.048973 1.02 73.028259 1.806 81.033295 0.417 94.039856 3.391 95.023849 25.212999 95.030144 0.228 99.043892 0.487 112.032051 0.444 112.05043 100.0 112.058128 1.675 112.064651 1.062 112.068596 0.883 112.073685 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010131211 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131211 SCANS=1487 95.02446 0.111 99.043884 0.309 112.032104 0.487 112.050407 100.0 112.057671 1.627 112.064674 0.898 112.068626 0.85 112.073898 0.411 112.078934 0.182 117.054596 1.89 150.951248 0.259 162.951859 0.162 173.526047 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010131212 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131212 SCANS=1488 69.044571 0.119 71.049095 0.121 73.028175 0.208 95.023903 0.272 99.043869 0.533 112.032097 0.433 112.050369 100.0 112.058136 1.732 112.06443 0.917 112.068604 0.917 112.073975 0.377 112.078758 0.168 117.054558 2.185 149.7146 0.18 162.951523 0.157 168.962494 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010131213 PEPMASS=237.102 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=MCE-DRUG NAME=carbamazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131213 SCANS=1489 44.013271 0.191 48.019707 0.055 48.272308 0.064 48.524235 0.247 50.015217 0.081 51.023003 0.193 61.010696 0.357 63.022972 0.596 65.038605 0.274 74.015129 0.165 75.022972 0.277 76.030754 0.184 77.038605 0.393 78.046455 0.085 80.94516 0.059 86.015144 0.171 87.022964 0.869 88.030792 0.11 89.038605 0.955 90.046425 0.532 91.054268 1.027 95.049171 0.416 98.01516 0.385 99.022957 0.327 100.030739 0.133 101.038582 0.069 102.046425 0.259 105.044785 0.077 110.015137 0.284 111.022964 0.653 112.018303 0.058 113.038605 0.529 114.033867 0.08 114.046463 0.065 115.054276 1.773 116.049545 0.84 117.057358 1.181 122.01519 0.159 123.022919 0.129 124.030754 0.083 125.038628 0.378 126.04644 0.488 127.041725 0.071 127.054321 0.067 128.049515 0.224 128.062103 0.196 129.057373 0.117 134.015137 0.086 134.060135 0.265 135.023026 0.117 136.030884 0.057 137.038666 0.507 138.03392 0.133 138.046509 0.138 139.054291 2.417 140.049545 1.396 140.062119 0.254 141.070023 0.129 142.065216 0.073 145.06485 0.068 146.060059 0.08 149.038666 0.161 149.709534 0.104 149.712143 0.116 149.71553 0.218 149.718338 0.151 149.726212 0.087 150.046478 2.981 151.041718 0.075 151.054306 1.392 152.049545 0.548 152.062134 2.605 153.057358 0.75 153.069946 0.127 154.065094 0.081 159.006897 0.048 160.941299 0.054 161.038681 1.128 162.033844 0.057 162.046524 1.381 163.054337 7.841 163.058594 0.062 164.049591 0.687 164.062164 4.082 164.066315 0.049 165.05751 0.169 165.061966 0.091 165.070038 14.062 165.07428 0.059 165.078232 0.103 166.065308 1.657 166.077911 0.609 167.07312 3.463 167.085785 1.59 168.057114 0.148 168.080994 0.25 169.064972 2.084 170.060211 0.228 173.522232 0.117 173.524567 0.117 174.0466 0.199 175.041855 0.075 175.054459 0.143 176.049744 0.176 176.062286 2.027 176.970917 0.417 176.973511 0.218 177.05751 1.319 177.070145 1.081 178.065338 5.528 178.070007 0.056 178.077927 0.722 179.060699 0.476 179.06398 0.085 179.073151 17.531 179.076981 0.132 179.080338 0.085 179.082428 0.118 184.076004 0.059 187.04184 0.123 188.049652 1.13 189.05748 0.847 190.065338 3.926 191.067902 0.059 191.073166 12.831 191.083191 0.078 192.07045 0.181 192.080948 26.524 192.091202 0.147 192.094254 0.092 192.101685 0.109 193.067368 0.121 193.074219 0.138 193.078384 0.169 193.080582 0.123 193.088852 27.722 193.094223 0.063 193.102112 0.054 194.055099 0.325 194.060349 0.057 194.063232 0.267 194.077026 0.096 194.080109 0.169 194.083084 0.301 194.086105 0.65 194.088226 0.493 194.096588 100.0 194.104828 0.434 194.107071 0.732 194.110138 0.285 194.112961 0.147 194.115921 0.096 194.121902 0.05 194.129379 0.228 194.138504 0.335 196.075912 0.124 220.076248 0.899 237.08165 0.286 237.102814 18.787001 END IONS BEGIN IONS TITLE=CCMSLIB00010131214 PEPMASS=237.102 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=MCE-DRUG NAME=carbamazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131214 SCANS=1490 44.013271 0.416 48.525059 0.267 61.010693 0.776 91.054443 0.975 116.04969 0.777 117.057579 0.523 134.060211 0.577 149.718384 0.329 152.062378 2.223 165.070328 6.778 166.065369 0.326 166.078262 0.49 167.072983 1.41 167.086227 1.924 168.081161 0.301 169.065506 0.399 173.52533 0.256 176.062515 0.6 176.971375 0.908 177.056992 0.22 177.070511 1.161 178.065109 0.591 178.078766 0.647 179.073502 13.539 190.065598 1.049 191.073456 3.864 192.081116 18.738001 192.101685 0.238 193.067368 0.263 193.073532 0.301 193.089096 25.129999 194.055099 0.707 194.063232 0.581 194.096664 100.0 194.129379 0.496 194.138504 0.729 220.076248 1.956 237.08165 0.623 237.102814 40.882999 END IONS BEGIN IONS TITLE=CCMSLIB00010131215 PEPMASS=237.102 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=MCE-DRUG NAME=carbamazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131215 SCANS=1491 44.013271 0.915 61.010754 1.705 91.054443 2.143 116.04969 1.708 117.057579 1.149 134.060211 1.268 152.062378 4.885 165.070328 14.894 166.065369 0.717 166.078262 1.077 167.072983 3.099 167.086227 4.228 168.081161 0.662 169.065506 0.878 173.525894 0.488 176.062515 1.318 177.056992 0.483 177.070511 2.552 178.065109 1.298 178.078766 1.422 179.073502 29.750999 190.065598 2.305 191.073456 8.49 192.081299 38.278999 193.067368 0.578 193.073532 0.662 193.089096 55.222 194.096878 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131216 PEPMASS=237.102 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=MCE-DRUG NAME=carbamazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131216 SCANS=1492 48.525059 0.267 61.010582 0.437 173.524841 0.256 176.971924 0.586 192.080963 18.738001 193.088928 1.646 194.054993 0.707 194.063232 0.581 194.096588 100.0 194.129379 0.496 194.138596 0.729 220.076172 1.009 237.102844 9.077 END IONS BEGIN IONS TITLE=CCMSLIB00010131217 PEPMASS=237.102 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=MCE-DRUG NAME=carbamazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) INCHIAUX=FFGPTBGBLSHEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131217 SCANS=1493 149.718384 0.583 176.971024 1.611 192.081085 14.393 192.101685 0.422 193.089249 0.943 194.055283 0.672 194.096649 100.0 194.138336 0.651 220.076279 3.47 237.08165 1.104 237.102814 72.502998 END IONS BEGIN IONS TITLE=CCMSLIB00010131218 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131218 SCANS=1494 40.018265 0.364 41.026093 10.455 41.038677 0.122 42.021351 0.252 42.033905 1.46 43.017971 0.13 43.02916 11.83 43.04174 0.122 44.013184 0.12 44.036953 1.365 51.022964 0.249 52.018227 6.487 53.013474 0.18 53.026058 0.127 53.038643 0.136 54.033867 42.634998 55.017914 0.583 55.029125 0.782 55.041683 0.277 56.036953 0.929 57.529343 0.18 59.04784 0.1 60.055656 2.122 62.018398 0.561 63.022938 0.449 65.03862 0.77 65.274857 0.219 66.021271 0.404 67.017937 0.11 67.029068 2.158 67.054245 2.718 68.024323 0.788 68.036903 16.736 68.03907 0.189 68.049507 0.224 68.777679 0.12 68.997124 1.279 69.032158 0.396 69.044716 4.366 70.03997 1.252 72.031815 0.587 72.788567 0.181 75.022934 0.143 77.013435 0.098 77.038605 0.758 79.029053 2.428 79.05426 0.411 80.036926 0.096 80.049522 0.155 81.033569 0.121 81.037079 0.095 81.039513 0.104 81.044716 74.195 81.046883 1.243 81.049561 0.232 81.069939 0.207 82.039993 0.523 82.052589 0.334 83.047806 7.33 84.055595 0.134 85.05085 0.1 86.05867 0.393 87.022896 0.106 89.038597 0.433 91.05426 3.06 92.03688 0.088 92.049477 0.121 92.062103 0.288 93.033493 0.131 93.057419 0.109 94.040001 2.94 94.065178 0.876 95.049171 2.15 96.055656 0.768 97.063499 0.224 103.054253 0.539 104.049545 1.492 105.033539 0.653 105.0448 0.279 105.069931 0.568 106.03997 2.929 106.065208 0.692 107.048752 0.223 107.060432 0.8 108.055763 0.191 109.050919 5.533 109.063858 0.287 110.054283 0.29 110.058723 52.941002 110.062965 0.434 110.066353 0.19 111.044281 0.084 111.062035 0.132 111.066559 17.306 111.070923 0.137 112.050568 0.27 113.038582 0.192 113.045799 0.217 114.033859 0.289 115.051903 0.09 115.054276 6.37 116.049507 1.148 116.062119 0.506 117.057343 0.929 117.069931 0.328 118.041313 0.136 118.05265 0.142 118.065163 0.664 119.049225 1.069 119.060432 1.228 120.044502 0.228 120.057014 2.028 120.068275 0.082 121.028519 0.731 121.064903 0.127 121.076096 3.884 122.03624 0.151 122.060127 0.334 123.044136 15.182 123.046196 0.126 123.056831 0.11 123.059669 0.247 123.066544 99.232002 123.068726 0.972 123.071869 0.84 123.075104 0.628 123.077789 0.133 123.08725 0.292 124.074394 2.504 126.053711 0.163 127.041733 0.113 128.049545 1.505 129.044769 0.453 130.065216 1.682 131.049225 0.211 131.06044 0.741 131.072937 0.094 132.044495 2.249 132.055725 0.083 132.068283 0.133 132.080872 1.178 133.052353 0.217 133.064453 0.252 133.07608 0.354 134.059982 0.212 134.071426 0.12 135.044159 0.131 135.066635 0.864 136.050659 0.087 137.045944 0.134 137.059784 2.581 140.049561 2.167 141.044769 0.489 141.057266 0.153 142.052612 0.607 142.065231 3.515 143.049149 0.086 143.060455 0.792 143.073074 0.432 144.044449 0.362 144.055878 0.237 144.068314 0.285 144.080902 0.118 145.05246 0.141 145.064499 0.338 145.076157 2.193 146.036285 0.094 146.06015 1.563 146.071381 8.646 146.083893 0.19 147.044189 2.133 147.055389 1.144 147.066696 0.696 147.079193 0.351 148.039383 0.118 148.051773 0.433 148.063232 0.191 148.074478 1.244 148.087112 0.2 149.023438 1.578 149.046234 0.176 149.059769 0.122 149.07106 11.554 149.082352 1.058 149.708145 0.167 149.713272 0.225 149.716156 0.476 149.719482 0.095 149.723145 0.201 149.729614 0.12 151.039093 11.539 152.049362 0.092 153.045074 0.119 154.06514 0.124 155.060455 0.364 156.044449 1.071 156.05571 0.211 156.068298 0.156 157.039673 0.117 157.063492 0.115 157.076126 1.525 158.06015 0.409 158.07132 0.403 158.084015 0.194 159.055344 0.396 159.067184 0.213 159.079147 0.225 159.091797 2.042 160.039307 0.157 160.050552 0.098 160.075378 1.158 160.087173 0.271 161.047409 0.1 161.059845 0.177 161.071228 0.32 161.082321 5.046 162.055069 0.372 162.066376 0.115 162.09021 1.294 163.039154 0.22 163.087067 0.094 163.098068 1.284 164.070877 0.286 165.054764 2.878 166.050186 0.136 167.034256 0.513 167.060593 0.712 168.055756 0.26 168.068542 0.206 169.06369 0.309 169.076294 0.389 170.047699 0.252 170.060257 2.682 170.071518 1.315 171.055557 0.661 171.067673 0.47 171.091888 0.098 171.915497 0.219 172.039474 1.344 172.050797 0.22 172.063446 0.206 172.074661 1.296 173.023605 0.382 173.047394 0.455 173.058594 0.143 173.071259 0.238 173.082428 0.658 173.520721 0.21 173.522186 0.191 173.524536 0.239 174.055283 1.551 174.061905 0.122 174.066483 9.919 174.090424 0.314 174.902985 0.318 175.039291 0.967 175.050461 0.196 175.061737 0.866 175.098083 1.746 176.069626 1.791 176.106064 0.129 177.054947 0.11 178.050064 0.085 180.055878 0.139 181.086243 1.649 182.071533 0.12 183.055756 0.094 183.079346 0.249 184.050842 0.126 184.063416 0.494 184.074585 0.207 184.087158 2.838 185.071167 1.715 185.082382 2.491 185.09494 0.235 186.042526 0.403 186.055374 0.392 186.066422 0.577 186.090225 1.857 186.102814 0.267 187.050385 0.399 187.074356 0.344 187.086853 1.782 187.098053 9.251 188.070389 0.176 188.082153 0.205 188.094574 0.286 189.066071 0.51 189.077347 1.788 189.926376 0.791 190.050171 0.512 190.073929 0.288 190.085205 1.284 191.034195 0.095 191.081909 0.533 191.092972 6.108 192.065735 0.239 192.077026 0.167 194.071472 0.172 195.055557 0.227 196.05072 0.143 197.058655 0.258 197.08255 0.219 198.055298 0.294 198.066574 0.345 198.090195 0.109 199.050552 0.303 199.074356 0.107 199.098053 0.871 200.034531 0.5 200.069733 0.116 200.082001 0.224 200.106079 0.74 201.077972 1.103 201.102798 0.166 201.104858 0.158 201.113678 29.212999 201.124771 0.17 202.050446 1.163 202.061295 0.098 202.085266 0.111 202.097687 0.332 202.121597 3.408 203.092987 2.027 204.076904 0.089 204.100967 0.244 205.108917 0.321 207.935532 0.204 210.066696 0.091 211.098282 0.654 212.082062 1.218 212.105972 0.285 213.077515 0.845 213.089661 0.214 213.113678 0.383 214.050323 0.094 214.061523 0.318 214.085297 1.116 215.045593 0.226 215.069443 0.448 215.081955 0.227 215.09314 1.324 216.065948 0.091 216.07724 1.394 216.101166 0.468 217.060974 0.935 217.07254 0.292 217.109131 0.738 218.08049 0.225 219.076859 1.53 227.093109 1.037 228.101074 0.79 229.072357 0.78 229.095322 0.271 229.10878 38.738998 229.122177 0.241 230.0802 0.581 230.093063 0.551 230.099121 0.174 230.102966 0.626 230.105728 0.642 230.116562 89.170998 230.12735 0.242 230.130035 0.507 230.134003 0.186 230.141266 0.093 231.087997 9.111 231.124298 0.163 232.072021 0.163 232.082504 0.101 232.095871 19.636999 233.103821 6.81 233.131042 0.186 239.093002 0.201 240.100937 0.153 241.072525 0.248 242.056534 0.904 242.079865 0.099 243.088898 0.263 244.072128 1.118 244.096039 0.117 245.103943 6.861 246.111526 1.51 247.083191 0.67 247.1194 2.783 249.929428 0.432 255.087875 0.381 257.103668 15.282 258.075317 0.1 258.08783 0.082 258.111603 1.566 259.082947 6.604 259.118469 0.385 260.090118 0.099 260.127014 0.425 261.073181 0.114 261.077087 0.306 261.082184 0.741 261.085358 0.542 261.09848 100.0 261.106689 0.097 261.111359 0.385 261.114807 0.635 261.134064 0.091 273.098755 0.538 275.096558 0.368 275.114258 57.472 275.12793 0.157 275.131958 0.387 276.122528 1.339 291.046417 0.172 291.068695 0.607 291.084869 0.402 291.14566 86.218002 291.183472 0.204 291.207001 0.496 291.221924 0.641 291.243805 0.243 END IONS BEGIN IONS TITLE=CCMSLIB00010131219 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131219 SCANS=1495 43.029087 1.573 44.036903 1.583 54.03371 0.716 60.055515 1.076 62.018398 0.65 68.036743 1.449 72.031731 0.681 72.788567 0.21 81.044609 12.811 81.049881 0.269 83.047668 0.723 86.058632 0.456 91.05407 0.321 95.049026 0.294 106.039871 0.539 109.050896 0.685 110.058632 20.233999 110.066353 0.22 111.06649 6.561 113.045746 0.252 120.056999 0.841 123.044296 3.34 123.066521 40.488998 123.075172 0.729 123.08725 0.339 124.074364 2.904 135.066681 0.554 137.05983 1.896 142.064865 0.268 146.071472 0.369 147.044159 0.258 148.051773 0.502 148.074585 0.374 149.070923 1.632 149.082764 0.623 149.71582 0.296 151.039047 3.117 156.044373 0.37 159.091721 0.348 160.075058 0.268 161.082458 1.196 162.090195 0.889 165.054871 0.738 167.034561 0.267 170.060211 0.396 171.915497 0.254 172.075134 0.221 173.082352 0.369 173.519913 0.243 173.523453 0.242 173.525909 0.229 174.066574 2.724 174.090759 0.24 174.902985 0.369 175.061493 0.343 175.098251 0.437 176.06926 0.278 181.086243 1.913 184.087448 0.485 186.055374 0.455 187.098114 5.242 189.077393 0.263 189.926376 0.917 190.085266 0.878 191.092865 1.52 198.06691 0.345 199.09816 1.01 200.106232 0.858 201.078735 1.279 201.113907 9.152 202.050903 0.499 202.121765 3.116 203.092987 0.583 205.109161 0.234 207.935532 0.236 211.099579 0.231 212.081573 0.381 213.089417 0.248 213.113342 0.295 214.08548 0.427 215.069946 0.219 215.093216 1.536 216.077454 0.489 216.101166 0.543 217.060089 0.247 217.109131 0.856 218.080551 0.217 219.076797 0.469 227.09288 0.312 228.101624 0.303 229.109055 11.632 230.11673 35.344002 231.088303 1.146 232.096268 5.752 233.104019 7.274 233.131042 0.216 242.056915 0.276 243.089355 0.305 244.072372 0.484 245.103943 7.958 246.111526 1.751 247.083725 0.58 247.1194 3.228 249.929428 0.501 255.087692 0.287 257.104004 10.843 258.111603 1.817 259.083099 2.124 259.118103 0.446 261.098755 25.627001 275.114655 13.89 276.122528 1.553 291.046417 0.199 291.068695 0.705 291.084869 0.466 291.14566 100.0 291.183472 0.236 291.207001 0.575 291.221924 0.743 291.243805 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010131220 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131220 SCANS=1496 43.029053 4.102 44.036858 4.131 54.03371 1.868 60.055485 2.807 62.018364 1.697 68.036743 3.781 72.031662 1.777 81.044571 33.418999 81.049881 0.701 83.047668 1.887 86.058548 1.19 91.05407 0.838 95.049026 0.768 106.039871 1.406 109.050896 1.788 110.058586 52.784 110.066353 0.575 111.066444 17.115 113.045746 0.658 120.056908 2.195 123.044197 8.714 123.066475 100.0 123.075356 1.86 123.087212 0.851 124.07431 7.576 135.066681 1.445 137.059784 4.947 142.064865 0.7 146.071472 0.964 147.044159 0.672 148.051773 1.309 148.074585 0.975 149.070923 4.256 149.082764 1.624 151.039047 8.131 156.044373 0.966 159.091721 0.907 160.075058 0.699 161.082458 3.119 162.090195 2.318 165.054871 1.925 167.034561 0.697 170.060211 1.033 172.075134 0.576 173.082352 0.962 173.52298 0.633 173.525909 0.598 174.06665 7.105 174.090759 0.626 174.902985 0.963 175.061493 0.896 175.098251 1.14 176.06926 0.724 181.086212 1.61 184.087448 1.265 186.055374 1.187 187.098129 13.675 189.077393 0.685 189.926727 0.883 190.085266 2.291 191.092941 3.966 198.06691 0.899 199.098358 2.635 200.106094 2.238 201.078857 2.223 201.113937 23.875 202.050903 1.302 202.121811 3.918 203.092987 1.52 205.109161 0.611 211.099579 0.603 212.081573 0.995 213.114258 0.77 214.08548 1.113 215.069946 0.571 215.093307 4.006 216.077454 1.277 216.101349 1.417 217.060089 0.643 217.109085 2.234 218.080551 0.566 219.076797 1.222 227.09288 0.813 228.101624 0.792 229.109116 30.343 230.116974 19.691 231.088303 2.99 232.096252 15.005 233.10408 18.976 233.131042 0.564 242.056915 0.719 243.089355 0.795 244.072372 1.262 245.10408 16.056 246.110733 0.948 247.083725 1.513 247.119461 3.828 255.087692 0.748 257.104126 28.285999 259.083191 5.541 259.116852 0.725 261.098999 29.915001 275.11499 16.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010131221 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131221 SCANS=1497 72.788567 0.21 123.06646 6.966 149.71582 0.296 173.519913 0.243 181.086273 0.462 189.926315 0.849 207.935532 0.236 230.11647 3.821 245.103821 0.723 247.118912 0.333 249.929428 0.501 258.111481 1.817 259.116791 0.167 261.09845 2.061 275.114471 1.075 276.122375 1.553 291.046417 0.199 291.068695 0.705 291.084869 0.466 291.14563 100.0 291.183472 0.236 291.207001 0.575 291.221924 0.743 291.243805 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010131222 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131222 SCANS=1498 43.029186 1.374 44.036991 1.951 60.05563 0.74 62.018463 0.83 72.031815 1.29 81.044731 10.681 86.058731 0.964 110.058731 26.101999 111.06662 6.195 120.057144 1.32 123.044807 1.557 123.066574 100.0 123.074989 1.8 123.08728 0.836 124.074448 4.22 137.060043 0.968 151.039062 2.302 171.915497 0.626 173.523926 0.594 174.066315 1.954 181.086243 4.725 187.098099 5.19 189.9263 2.266 191.09259 0.951 199.097458 0.684 200.10643 1.549 201.078659 3.159 201.113846 10.432 202.121735 7.695 213.089417 0.612 213.112137 0.547 215.093048 2.19 216.100815 0.727 217.109192 1.795 229.108963 17.318001 230.116699 87.292 232.096375 2.692 233.103897 8.789 244.072388 0.965 245.103851 19.653999 246.111694 4.324 247.119415 7.973 257.103851 22.197001 258.111755 3.936 259.082825 1.446 259.119354 1.102 261.098694 63.293999 275.114532 34.305 276.122925 1.458 291.146118 13.162 END IONS BEGIN IONS TITLE=CCMSLIB00010131223 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131223 SCANS=1499 43.029053 4.102 44.036858 4.131 54.03371 1.868 60.055485 2.807 62.018364 1.697 68.036743 3.781 72.031662 1.777 81.044579 33.418999 81.049881 0.701 83.047668 1.887 86.058548 1.19 91.05407 0.838 95.049026 0.768 106.039871 1.406 109.050896 1.788 110.058594 52.784 110.066353 0.575 111.066444 17.115 113.045746 0.658 120.056908 2.195 123.044197 8.714 123.066483 100.0 123.075356 1.86 123.087212 0.851 124.07431 7.576 135.066681 1.445 137.059784 4.947 142.064865 0.7 146.071472 0.964 147.044159 0.672 148.051773 1.309 148.074585 0.975 149.070923 4.256 149.082764 1.624 151.039047 8.131 156.044373 0.966 159.091721 0.907 160.075058 0.699 161.082458 3.119 162.090195 2.318 165.054871 1.925 167.034561 0.697 170.060211 1.033 172.075134 0.576 173.082352 0.962 173.525909 0.598 174.06665 7.105 174.090759 0.626 174.902985 0.963 175.061493 0.896 175.098251 1.14 176.06926 0.724 181.086212 1.61 184.087448 1.265 186.055374 1.187 187.098129 13.675 189.077393 0.685 189.926727 0.883 190.085266 2.291 191.092941 3.966 198.06691 0.899 199.098358 2.635 200.106094 2.238 201.078857 2.223 201.113937 23.875 202.050903 1.302 202.121811 3.918 203.092987 1.52 205.109161 0.611 211.099579 0.603 212.081573 0.995 213.114258 0.77 214.08548 1.113 215.069946 0.571 215.093307 4.006 216.077454 1.277 216.101349 1.417 217.060089 0.643 217.109085 2.234 218.080551 0.566 219.076797 1.222 227.09288 0.813 228.101624 0.792 229.109146 30.343 230.116989 19.691 231.088303 2.99 232.096252 15.005 233.104065 18.976 233.131042 0.564 242.056915 0.719 243.089355 0.795 244.072372 1.262 245.104065 16.056 246.110733 0.948 247.083725 1.513 247.119461 3.828 255.087692 0.748 257.104126 28.285999 259.083191 5.541 259.116852 0.725 261.098999 29.915001 275.11499 16.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010131224 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131224 SCANS=1500 123.066071 4.184 173.519913 3.51 230.11496 3.191 291.145691 100.0 291.183472 3.41 END IONS BEGIN IONS TITLE=CCMSLIB00010131225 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=MCE-DRUG NAME=trimethoprim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Cc2cnc(N)nc2N)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=3 SPECTRUMID=CCMSLIB00010131225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131225 SCANS=1501 43.029186 1.374 44.036991 1.951 60.05563 0.74 62.018463 0.83 72.031815 1.29 81.044731 10.681 86.058731 0.964 110.058746 26.101999 111.06662 6.195 120.057144 1.32 123.044807 1.557 123.066582 100.0 123.074989 1.8 123.08728 0.836 124.074448 4.22 137.060043 0.968 151.039062 2.302 171.915497 0.626 174.066315 1.954 181.086243 4.725 187.098099 5.19 189.9263 2.266 191.09259 0.951 199.097458 0.684 200.10643 1.549 201.078659 3.159 201.113846 10.432 202.121735 7.695 213.089417 0.612 213.112137 0.547 215.093048 2.19 216.100815 0.727 217.109192 1.795 229.108978 17.318001 230.116699 87.292 232.096375 2.692 233.103897 8.789 244.072388 0.965 245.103851 19.653999 246.111694 4.324 247.119415 7.973 257.103821 22.197001 258.111755 3.936 259.082825 1.446 259.119354 1.102 261.098694 63.293999 275.114532 34.305 276.122925 1.458 291.146088 13.162 END IONS BEGIN IONS TITLE=CCMSLIB00010131226 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131226 SCANS=1502 41.0261 0.232 41.038654 12.131 42.033901 13.298 43.054321 0.142 44.049534 4.217 44.979309 0.843 45.987141 1.497 46.994946 3.878 53.038612 0.697 55.054253 19.580999 55.934372 4.561 56.049515 0.584 56.942219 1.732 57.057392 0.162 61.010624 2.536 62.018387 19.320999 62.0219 0.4 62.989941 0.186 67.05423 0.333 68.049454 0.334 69.069847 5.006 69.95002 0.498 70.065086 10.996 71.929214 0.948 72.937088 2.892 74.952759 0.312 78.013237 0.36 79.021133 0.869 81.950066 0.243 82.065125 0.35 83.072952 0.657 85.944939 0.158 87.90638 0.64 89.939873 0.429 90.947586 2.601 91.053925 0.513 95.085442 0.308 96.08078 0.927 98.089554 0.156 98.09639 100.0 98.099342 1.468 98.102623 0.53 98.107933 0.48 98.110985 0.383 99.960556 0.195 100.914268 0.336 101.922081 1.038 102.929932 0.379 103.901352 0.352 105.917023 0.54 106.924759 0.749 107.950195 0.381 108.958122 0.308 116.909172 0.235 118.924835 1.615 118.942551 0.245 119.93261 1.218 120.940437 0.469 124.935287 0.553 133.911896 0.159 133.948334 1.93 134.91983 0.72 134.956055 2.941 135.963913 0.656 136.935608 0.61 146.919662 0.285 149.714203 0.472 149.716232 0.631 150.951111 2.881 151.958939 2.041 152.966858 0.73 161.943329 4.97 168.961548 0.405 173.518372 0.28 173.523254 0.391 173.525757 0.325 178.946289 0.764 179.954147 2.121 223.944061 16.674999 241.95433 0.48 284.238037 0.605 302.248413 8.415 END IONS BEGIN IONS TITLE=CCMSLIB00010131227 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131227 SCANS=1503 44.049458 1.093 44.979282 1.818 45.987125 3.228 46.994915 8.363 55.054108 2.736 55.934273 5.919 61.010548 5.469 62.01836 41.667 62.0219 0.862 69.069618 1.005 70.064934 5.847 71.929123 2.045 72.936996 3.151 78.013237 0.776 79.021088 1.874 87.906227 1.306 89.939865 0.737 90.94754 5.61 91.053925 1.106 95.085442 0.665 98.096275 100.0 98.102699 1.143 98.107933 1.036 98.110985 0.825 105.917007 0.835 106.924759 1.616 107.950195 0.821 108.958122 0.664 118.924828 2.549 119.93251 1.625 120.940392 0.741 124.935287 1.192 133.948334 4.162 134.91983 1.552 134.956024 6.343 135.963806 1.416 136.935638 1.315 150.951126 6.214 151.958939 4.402 152.966858 1.574 161.943329 10.719 168.961548 0.874 173.518372 0.605 173.523026 0.843 173.525589 0.701 178.94635 1.649 179.954147 4.573 223.944061 35.959999 241.95433 1.035 284.238037 1.306 302.248413 18.148001 END IONS BEGIN IONS TITLE=CCMSLIB00010131228 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131228 SCANS=1504 44.049458 1.23 44.979294 2.046 45.987106 3.634 46.994904 9.413 55.054108 3.079 55.934258 6.662 61.01049 6.156 62.018322 26.864 69.069618 1.132 70.064934 6.581 71.929054 2.11 72.936951 3.546 78.013237 0.873 79.021088 2.11 87.906227 1.47 89.939865 0.829 90.947525 6.314 91.053925 1.245 95.085442 0.748 98.096245 100.0 98.102882 0.965 105.917023 0.94 106.924759 1.818 107.95002 0.924 108.958122 0.748 118.924828 2.87 119.932411 0.945 120.940392 0.834 124.935287 1.342 133.948364 1.004 134.956024 7.139 136.935638 1.48 150.951126 6.994 151.958923 0.858 152.966858 1.772 168.961548 0.984 173.518372 0.68 178.946579 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010131229 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131229 SCANS=1505 44.979267 0.902 45.987106 1.377 46.994934 2.659 55.934345 1.049 61.010578 1.684 62.018341 41.667 62.0219 0.862 71.929123 2.045 72.937134 0.962 90.947617 1.073 98.09626 100.0 98.102882 1.143 98.107933 1.036 98.110985 0.825 105.916985 0.712 107.950386 0.76 119.932556 1.625 133.948334 4.162 134.919861 1.552 135.963913 1.416 151.958878 4.402 161.94339 7.042 173.522629 0.836 178.946136 1.649 179.954086 2.212 223.944412 7.058 284.238403 1.306 302.248993 2.958 END IONS BEGIN IONS TITLE=CCMSLIB00010131230 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131230 SCANS=1506 45.987251 0.915 46.994965 1.129 61.010841 1.26 62.018425 35.615002 71.929306 1.204 98.096336 100.0 98.102325 1.373 133.948349 3.829 134.9198 1.513 135.963608 1.024 151.959045 4.07 161.943298 15.408 173.523422 1.212 173.525589 1.007 178.946564 1.099 179.954163 6.574 223.944 51.691002 241.95433 1.487 284.237518 1.422 302.248322 26.087999 END IONS BEGIN IONS TITLE=CCMSLIB00010131231 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131231 SCANS=1507 44.049458 1.23 44.979279 2.046 45.987103 3.634 46.994911 9.413 55.054111 3.079 55.934254 6.662 61.010494 6.156 62.018326 26.864 69.069656 1.005 70.064934 6.581 71.929047 2.11 72.93692 3.546 78.013237 0.873 79.021057 2.11 87.906227 1.47 89.939865 0.829 90.94751 6.314 91.053963 1.245 95.08551 0.748 98.096245 100.0 98.102859 0.852 105.917023 0.94 106.924759 1.818 107.95002 0.924 108.958122 0.748 118.924843 2.87 119.932411 0.945 120.940392 0.834 124.935287 1.342 133.948364 1.004 134.956039 7.139 136.935593 1.48 150.95108 6.994 151.958923 0.858 152.966721 1.772 168.961548 0.984 178.946579 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010131232 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131232 SCANS=1508 44.979267 0.902 45.987106 1.377 46.994949 2.659 55.934345 1.049 61.010578 1.684 62.018353 41.667 62.0219 0.862 71.929123 2.045 72.937134 0.962 90.947617 1.073 98.096298 100.0 98.102806 0.978 98.107933 1.036 98.110985 0.825 105.916985 0.712 107.950386 0.76 119.932541 1.625 133.948364 4.162 134.919739 1.552 135.963913 1.416 151.958939 4.402 161.943405 7.042 178.946136 1.649 179.954102 2.212 223.944427 7.058 284.238556 1.306 302.249268 2.78 END IONS BEGIN IONS TITLE=CCMSLIB00010131233 PEPMASS=302.248 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=MCE-DRUG NAME=trihexyphenidyl (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131233 SCANS=1509 45.987251 0.915 46.995037 1.129 61.010841 1.26 62.018494 35.615002 71.929306 1.204 98.096428 100.0 98.102325 1.373 133.948395 3.829 134.9198 1.513 135.963608 1.024 151.958969 4.07 161.943405 15.408 173.525589 1.007 178.946564 1.099 179.954163 6.574 223.944016 51.691002 241.95433 1.487 284.237518 1.422 302.248138 26.087999 END IONS BEGIN IONS TITLE=CCMSLIB00010131234 PEPMASS=338.052 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=MCE-DRUG NAME=famotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131234 SCANS=1510 42.033897 1.637 43.029144 7.673 44.049545 0.443 44.979404 20.448 47.25621 0.24 52.018272 0.085 54.033829 6.875 58.99501 0.472 59.940605 0.082 59.990273 0.272 61.010563 0.291 62.018486 0.167 67.02906 1.484 68.0243 3.045 68.979294 0.222 69.044693 4.743 69.987175 0.271 70.994972 31.886 70.997253 0.278 71.060333 26.396999 71.063385 0.365 71.067184 0.457 71.069489 0.297 72.0028 1.927 79.021126 0.825 79.02906 0.975 80.049515 0.143 81.044792 0.084 83.990242 0.281 84.985504 0.582 85.050858 3.885 86.005875 6.995 86.034904 0.106 88.0215 1.012 94.039955 0.229 95.99028 0.098 96.998077 0.458 97.010757 0.147 100.021484 0.075 101.016747 0.126 102.012024 2.007 103.032448 0.413 105.928276 0.117 108.068169 0.086 111.001137 3.048 112.008942 0.366 112.021606 0.246 113.012123 0.338 113.016785 55.957001 113.020462 0.541 113.023865 0.431 113.031105 0.288 113.034348 0.17 114.024628 7.536 114.026657 0.101 115.032372 0.264 124.021652 0.276 125.029419 0.248 129.978134 0.069 131.027496 0.162 133.006516 0.156 134.071396 0.186 137.954468 1.052 138.005829 0.208 138.01207 29.344999 138.014267 0.168 138.018311 0.204 139.019897 2.451 141.04808 0.211 147.004562 5.278 149.71373 0.188 149.716187 0.39 151.032791 0.12 155.008835 0.388 155.024796 0.097 155.026855 0.12 155.028885 0.175 155.031113 0.471 155.038589 76.088997 155.042664 0.227 155.046143 0.465 155.052567 0.087 155.062302 0.467 155.068344 0.544 155.076782 0.171 155.965027 0.282 156.022797 0.15 156.046463 2.991 157.054367 0.335 158.009262 0.34 166.043564 0.183 167.05127 0.168 171.999985 3.153 173.521713 0.106 173.524338 0.222 181.944458 0.558 183.004791 0.216 188.974655 0.187 188.98616 0.579 188.994507 0.379 189.013336 0.313 189.016327 0.586 189.018402 0.465 189.022736 0.644 189.026459 100.0 189.031952 0.092 189.036514 0.761 189.039276 0.167 189.042297 0.156 189.044769 0.088 189.058517 0.501 189.066513 0.65 189.077744 0.209 191.038879 0.149 192.04657 0.287 199.955399 0.47 200.031174 0.39 209.073242 0.087 215.967712 0.191 225.026505 0.372 242.053177 2.038 259.015259 0.304 259.07959 45.069 259.13089 0.239 259.143951 0.361 259.958923 0.537 338.052399 1.422 END IONS BEGIN IONS TITLE=CCMSLIB00010131235 PEPMASS=338.052 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=MCE-DRUG NAME=famotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131235 SCANS=1511 43.029049 0.717 44.979641 0.276 47.255291 0.208 47.257759 0.186 54.033737 4.451 61.010509 0.331 62.018486 0.19 69.04438 0.277 70.994888 1.221 71.06028 28.726999 71.064423 0.416 71.067184 0.52 71.069489 0.338 79.021027 0.94 85.05072 0.367 86.00573 0.504 88.021309 0.268 102.01194 2.286 103.032471 0.253 113.016693 28.775 113.024696 0.491 113.031105 0.329 113.034348 0.193 114.024582 0.327 115.032211 0.301 131.027542 0.185 133.006516 0.178 137.954453 0.944 138.012039 20.099001 147.004547 5.519 155.008835 0.442 155.038559 77.962997 155.062302 0.532 155.068344 0.619 155.076782 0.194 155.965012 0.321 156.022873 0.171 156.046494 1.192 157.054382 0.382 172.000031 3.445 173.525436 0.201 181.944489 0.635 188.974655 0.213 188.98616 0.66 188.994507 0.431 189.026505 100.0 189.058517 0.57 189.066513 0.741 189.077744 0.238 199.955399 0.535 215.967712 0.218 242.053391 1.158 259.015259 0.346 259.07959 51.330002 259.13089 0.272 259.143951 0.411 259.958923 0.611 338.052399 1.62 END IONS BEGIN IONS TITLE=CCMSLIB00010131236 PEPMASS=338.052 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=MCE-DRUG NAME=famotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131236 SCANS=1512 43.029049 0.92 44.979641 0.354 54.033718 5.709 61.010509 0.425 62.018486 0.244 69.04438 0.355 70.994888 1.566 71.060188 36.846001 71.064888 0.53 71.067177 0.667 71.069382 0.434 79.021027 1.206 85.05072 0.471 86.00573 0.647 88.021309 0.343 102.01194 2.932 103.032471 0.325 113.016693 36.908001 113.024696 0.63 113.031105 0.421 113.034348 0.248 114.024582 0.419 115.032211 0.386 131.027542 0.237 133.006516 0.228 137.954453 1.211 138.012039 25.780001 147.004547 7.079 155.008835 0.567 155.038544 100.0 155.062302 0.682 155.068344 0.794 155.076782 0.249 155.965012 0.412 156.022873 0.219 156.046494 1.529 172.000031 4.419 189.026627 19.636999 END IONS BEGIN IONS TITLE=CCMSLIB00010131237 PEPMASS=338.052 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=MCE-DRUG NAME=famotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131237 SCANS=1513 47.257774 0.238 54.033905 0.314 71.060333 22.886 71.064209 0.361 155.038742 1.49 157.054077 0.235 173.525253 0.267 181.944458 0.656 188.986084 0.674 188.994431 0.401 189.026474 100.0 189.058472 0.668 189.066345 0.746 199.955414 0.468 242.053268 1.498 259.015259 0.46 259.079559 68.205002 259.13089 0.362 259.143951 0.546 259.958527 0.812 338.052277 2.152 END IONS BEGIN IONS TITLE=CCMSLIB00010131238 PEPMASS=338.052 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=MCE-DRUG NAME=famotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131238 SCANS=1514 47.255291 0.208 47.257748 0.186 54.033875 0.328 71.060356 24.205 71.06411 0.416 71.067207 0.196 71.069656 0.215 155.038773 2.239 157.05452 0.382 173.52562 0.185 181.944504 0.635 188.974655 0.213 188.986221 0.66 188.994553 0.431 189.02652 100.0 189.058563 0.57 189.06665 0.741 189.077744 0.238 199.955383 0.535 215.967712 0.218 242.053513 1.158 259.079712 21.594 259.959991 0.222 338.053375 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010131244 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131244 SCANS=1520 41.688652 1.052 41.690758 0.699 57.069862 0.343 65.038567 0.379 67.05423 0.437 77.038559 0.137 89.03849 0.329 91.054237 3.403 95.049149 0.156 102.046387 0.167 103.05423 0.352 104.049431 0.165 105.069939 1.923 115.054268 3.194 116.049423 0.358 116.062157 2.255 117.050423 0.524 117.057213 0.208 117.064972 0.222 117.069923 99.878998 117.073715 0.518 117.076111 0.195 117.089699 0.751 119.085625 1.162 128.062134 0.847 129.069931 5.682 130.065155 1.181 130.077866 1.5 131.072876 0.197 131.085663 2.64 132.044525 0.188 132.080765 0.287 133.100571 0.261 140.049393 0.444 141.05719 0.261 142.065216 3.719 143.049133 0.367 143.072937 0.442 143.085678 3.012 144.080872 1.971 144.093536 9.665 145.065353 0.502 145.074493 0.605 145.079971 0.738 145.094345 0.31 145.09761 0.18 145.101303 100.0 145.104111 0.358 145.10791 0.227 145.123108 0.392 145.12822 0.713 146.060135 0.586 149.693832 0.134 149.700653 0.158 149.704315 0.333 149.707901 0.356 149.711487 0.549 149.714966 0.994 149.716873 0.413 149.71788 0.645 149.722809 0.411 149.726349 0.311 149.72998 0.283 149.733597 0.141 158.060226 6.981 158.10936 0.601 159.104416 3.636 160.039459 1.688 160.075867 2.174 160.11232 0.619 161.046814 0.296 162.054901 0.317 167.060623 1.115 168.04483 0.834 170.060303 4.195 171.116989 0.185 172.11235 1.003 173.123856 0.348 173.132614 44.599998 173.141403 0.268 173.516632 0.27 173.519348 0.362 173.522324 0.407 173.524811 0.439 174.055176 0.273 175.063004 0.616 176.07103 2.909 185.07135 2.42 186.055298 6.414 186.127762 0.187 187.13562 0.432 188.060822 0.204 188.07074 31.698999 188.075851 0.137 188.143463 6.044 200.143265 0.531 203.08165 9.251 232.169617 1.294 329.141479 0.126 375.20636 47.835999 375.3172 0.33 393.217255 6.249 END IONS BEGIN IONS TITLE=CCMSLIB00010131245 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131245 SCANS=1521 41.688473 1.052 41.690758 0.699 57.06982 0.343 67.054222 0.437 91.054276 3.403 103.054314 0.352 105.069984 1.923 115.054474 3.194 116.062271 2.255 117.050423 0.524 117.069954 99.878998 117.089699 0.751 119.085709 1.162 128.062469 0.58 129.070023 5.682 130.065338 1.181 130.077927 1.5 131.085709 2.64 133.100571 0.261 140.049393 0.314 142.065445 1.615 143.085724 3.012 144.082108 0.398 144.093613 9.665 145.065994 0.502 145.074493 0.605 145.079971 0.738 145.101364 100.0 145.123108 0.392 145.12822 0.713 146.060257 0.308 158.060349 6.981 158.109512 0.601 159.104614 3.636 160.039536 1.688 160.07608 1.267 160.112579 0.619 161.046646 0.296 162.054794 0.317 167.060684 1.115 168.045013 0.834 170.060608 2.363 172.112488 1.003 173.132675 30.236 173.516632 0.27 173.519348 0.362 173.523315 0.429 174.055344 0.273 175.063171 0.616 176.071136 2.909 185.071457 2.42 186.055389 6.414 188.070877 15.147 188.143478 6.044 200.142975 0.378 203.081726 7.447 232.169617 1.294 375.206512 47.835999 375.3172 0.33 393.217255 6.249 END IONS BEGIN IONS TITLE=CCMSLIB00010131246 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131246 SCANS=1522 57.06982 0.343 67.054222 0.437 91.054276 3.403 103.054314 0.352 105.069984 1.923 115.054474 3.194 116.062271 2.255 117.050423 0.524 117.069954 99.878998 117.089699 0.751 119.085709 1.162 128.062469 0.58 129.070023 5.682 130.065338 1.181 130.077927 1.5 131.085709 2.64 133.100571 0.261 140.049393 0.314 142.065445 1.615 143.085724 3.012 144.082108 0.398 144.093613 9.665 145.065994 0.502 145.074493 0.605 145.079971 0.738 145.101364 100.0 145.123108 0.392 145.12822 0.713 146.060257 0.308 158.060349 6.981 158.109512 0.601 159.104614 3.636 160.039536 1.688 160.07608 1.267 160.112579 0.619 161.046646 0.296 162.054794 0.317 167.060684 1.115 168.045013 0.834 170.060608 2.363 172.112488 1.003 173.132919 17.334 173.523727 0.428 174.055344 0.273 175.063171 0.616 176.071136 2.909 185.071457 2.42 186.055389 6.414 188.07103 15.147 188.143753 1.152 203.08197 5.144 END IONS BEGIN IONS TITLE=CCMSLIB00010131247 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131247 SCANS=1523 41.688469 2.198 41.690742 1.421 145.101166 1.157 173.132614 16.860001 173.516632 0.565 173.520264 0.757 188.070709 6.288 188.143509 5.073 203.081589 3.825 232.169739 2.705 375.206543 100.0 375.317749 0.69 393.217316 13.064 END IONS BEGIN IONS TITLE=CCMSLIB00010131248 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131248 SCANS=1524 41.68848 1.975 41.690773 1.49 117.07016 0.539 145.101089 4.483 173.132553 64.490997 173.518326 0.698 173.522903 0.915 188.070694 18.735001 188.143417 12.892 200.142975 0.807 203.081573 15.883 232.169479 2.631 375.206482 100.0 375.316559 0.625 393.216888 2.57 END IONS BEGIN IONS TITLE=CCMSLIB00010131249 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131249 SCANS=1525 57.06982 0.343 67.054222 0.437 91.054283 3.403 103.054314 0.352 105.069977 1.923 115.054512 3.194 116.062271 2.255 117.050423 0.524 117.069984 99.878998 117.089699 0.751 119.085709 1.162 128.062469 0.58 129.070038 5.682 130.065338 1.181 130.077927 1.5 131.085754 2.64 133.100571 0.261 140.049393 0.314 142.065445 1.615 143.085754 3.012 144.082108 0.398 144.093628 9.665 145.065994 0.502 145.074493 0.605 145.079971 0.738 145.101395 100.0 145.123108 0.392 145.12822 0.713 146.060257 0.308 158.060364 6.981 158.109512 0.601 159.104614 3.636 160.039612 1.688 160.07608 1.267 160.112579 0.619 161.046646 0.296 162.054794 0.317 167.060684 1.115 168.045013 0.834 170.060547 2.363 172.112488 1.003 173.132935 17.334 174.055344 0.273 175.063171 0.616 176.071136 2.909 185.071442 2.42 186.055435 6.414 188.071045 15.147 188.143753 1.152 203.081955 5.144 END IONS BEGIN IONS TITLE=CCMSLIB00010131250 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131250 SCANS=1526 41.688469 2.198 41.690742 1.421 145.101166 1.157 173.132675 16.860001 173.516632 0.565 188.070709 6.288 188.143509 5.073 203.081589 3.825 232.169739 2.705 375.206512 100.0 375.317749 0.69 393.217255 13.064 END IONS BEGIN IONS TITLE=CCMSLIB00010131251 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010131251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131251 SCANS=1527 41.68848 1.975 41.690773 1.49 117.07016 0.539 145.101105 4.483 173.132599 64.490997 173.522903 0.915 188.070724 18.735001 188.143478 12.892 200.142975 0.807 203.081589 15.883 232.169479 2.631 375.206451 100.0 375.316559 0.625 393.216888 2.57 END IONS BEGIN IONS TITLE=CCMSLIB00010131252 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131252 SCANS=1528 42.033916 3.734 53.038628 3.597 55.05431 0.817 56.049526 1.172 65.038597 0.641 66.033844 7.125 67.029106 0.766 67.041672 1.279 68.049492 1.055 69.044739 1.188 79.05423 2.082 80.049469 9.692 81.044724 1.055 81.05732 1.165 82.052567 1.824 82.065117 2.445 83.023834 2.13 83.060379 8.771 89.038612 0.579 91.054245 1.373 92.049515 1.169 93.044701 0.901 94.065132 2.123 95.049187 0.616 95.060364 0.983 96.044357 0.765 96.080772 1.314 103.054245 1.152 104.049408 0.891 105.05735 0.735 105.069901 0.69 106.052574 3.415 106.065132 6.151 107.060379 18.495001 108.055595 0.767 108.068199 1.912 109.06337 1.898 109.076042 0.79 110.071335 0.588 113.038567 0.659 114.033928 0.586 115.054207 1.319 116.049507 2.161 116.062042 1.233 117.057304 2.357 117.069878 1.037 118.065155 2.022 119.049149 3.502 119.06041 2.541 121.076057 2.99 122.083931 1.055 123.091667 4.181 130.065155 2.442 131.073074 0.91 132.080795 1.877 133.064865 2.098 134.060089 0.834 134.071304 2.785 135.08049 0.707 139.054367 0.833 140.0495 1.396 141.057449 0.567 142.052643 0.949 142.06517 0.863 143.06044 5.351 143.073059 1.046 144.044434 2.399 144.057098 1.679 144.080826 1.733 145.052261 2.375 145.064819 1.397 146.060059 1.86 146.071304 1.232 147.079254 0.647 148.086945 1.968 149.70195 1.19 149.704712 0.964 149.711121 1.521 149.713974 2.135 149.715775 3.749 149.72522 1.387 149.729294 1.13 149.731522 0.657 150.102493 1.0 155.060318 0.621 156.068192 0.955 157.07608 6.753 158.059998 0.727 158.083939 0.617 159.067841 1.181 159.080521 1.831 159.091766 0.929 160.07576 8.718 160.08696 0.725 161.07103 0.996 161.083466 0.929 162.055161 0.735 163.054642 0.662 164.049728 1.885 166.052826 1.333 166.065216 1.278 167.060532 1.281 167.073074 1.676 168.068375 2.483 168.080826 0.811 169.052353 0.803 169.076172 2.922 170.060074 1.287 170.083923 0.906 171.055435 3.053 171.091827 1.704 172.063263 1.383 172.075821 1.684 172.099823 1.318 173.071213 0.719 173.52124 1.68 173.522232 1.469 173.524597 2.134 173.52803 1.813 174.091507 2.793 176.070801 4.104 181.076141 1.356 182.084091 3.015 183.079254 1.062 183.091904 3.679 184.075851 1.486 184.087112 9.826 184.099792 1.879 185.071136 8.554 185.082352 0.857 185.094971 1.044 186.078934 3.518 186.090485 1.507 187.086777 1.863 195.055695 0.636 195.091873 1.648 196.087173 0.857 196.099731 2.513 197.071091 0.854 197.094925 1.83 197.107483 5.606 198.079025 0.811 198.102737 16.681 199.0867 1.699 199.110565 12.6 200.094589 1.347 201.102417 2.883 201.113708 1.013 207.079254 0.73 207.092102 0.945 208.087219 2.973 209.071106 1.574 209.095062 2.141 209.107559 0.74 210.066223 0.739 210.079056 1.139 210.102844 3.887 211.086884 2.532 211.110703 5.674 211.123245 5.969 212.082092 5.802 212.094727 2.75 212.118484 1.024 212.131119 2.909 213.090012 1.67 213.102493 43.868999 217.063782 1.139 218.07135 1.331 219.079361 0.951 219.092148 1.055 220.087219 6.273 220.099899 0.631 221.082504 1.229 221.095001 2.274 221.108063 0.582 222.090378 0.945 222.10289 3.971 223.074326 0.799 223.086777 0.599 223.098206 1.297 223.110703 2.748 223.123337 1.031 224.082077 1.286 224.094894 0.772 224.106079 2.009 224.118515 22.211 224.131119 0.829 225.089859 0.719 225.1026 4.329 225.1138 10.15 225.126373 1.113 226.097778 6.732 226.110519 0.897 227.105698 8.757 227.118073 0.841 228.11348 1.941 234.102844 1.068 235.0867 0.661 235.098206 1.582 235.123245 0.909 236.082108 1.062 236.105957 0.757 236.118546 11.646 237.089966 2.506 237.113647 1.256 237.126328 2.168 238.085327 1.267 238.097733 4.815 238.121719 0.753 238.134171 11.555 239.118179 1.695 239.12941 8.314 239.141953 4.84 240.113419 2.152 240.125885 1.561 240.137222 3.399 242.129013 11.246 247.097931 0.9 248.105698 0.652 248.118515 1.666 249.113724 3.865 250.097733 1.768 250.121552 2.472 250.134201 1.696 251.092941 0.637 251.10556 1.439 251.129379 1.452 251.141937 5.146 252.101028 1.324 252.113388 18.91 252.121063 0.632 252.136887 1.663 252.149719 2.228 253.085144 0.905 253.108612 14.148 253.114105 1.751 253.121155 3.935 255.149231 1.778 261.114136 0.605 262.134308 0.627 263.093201 0.764 263.118317 0.753 263.129425 1.698 264.113495 1.052 264.137177 0.975 264.150208 0.733 265.121155 1.921 265.145081 9.201 266.12912 9.507 267.124359 12.227 267.136871 25.191 268.132202 62.313999 268.136383 2.25 268.144806 3.65 269.116241 1.514 274.097626 0.622 275.092926 1.371 275.129486 0.649 276.101105 1.326 276.113831 0.625 277.108704 1.667 277.144989 0.911 278.116669 6.32 279.124451 1.408 279.160919 6.271 280.144867 5.145 280.16861 2.074 281.139465 0.995 281.152588 26.402 282.147186 2.755 282.160522 76.366997 283.137421 0.587 283.155762 85.283997 283.16507 0.742 284.139648 3.042 289.145447 0.887 290.129456 1.134 291.124512 4.269 291.136841 0.761 291.16095 1.636 292.119965 1.144 292.132233 9.565 292.144806 3.338 292.168793 2.512 293.140076 100.0 293.176239 0.636 294.111572 1.465 294.14798 0.962 294.160919 0.929 296.176208 5.426 307.143677 1.009 307.15567 14.332 307.167969 0.782 308.163483 68.213997 309.134796 3.123 309.171173 2.198 322.166565 1.185 323.18689 99.480003 407.219696 22.559999 END IONS BEGIN IONS TITLE=CCMSLIB00010131253 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131253 SCANS=1529 83.023834 4.982 160.075912 3.776 173.520172 3.93 173.524704 4.761 173.52858 4.24 211.110855 3.289 213.101883 3.059 224.118484 5.159 227.106522 5.114 236.118698 5.819 239.141785 4.305 242.12883 7.226 252.113571 10.802 253.114105 4.097 265.146362 3.873 266.129639 4.042 267.135742 7.396 268.136383 5.263 279.161224 4.328 281.150879 3.972 282.160736 11.555 283.156219 13.691 293.140564 19.514 296.17749 3.824 307.155029 3.944 308.163727 11.822 323.187347 100.0 407.219696 52.771999 END IONS BEGIN IONS TITLE=CCMSLIB00010131254 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131254 SCANS=1530 83.023834 20.351 160.075912 15.422 173.520172 16.054001 173.524704 19.447001 211.110855 13.435 213.101883 12.494 224.118484 21.073 227.106522 20.889 236.118698 23.768 239.141785 17.584999 242.129105 29.514999 252.113571 44.123001 253.114105 16.733999 265.146362 15.821 266.129639 16.51 267.135742 30.208 268.136963 19.132999 279.161224 17.68 281.150879 16.226 282.16095 47.198002 283.157928 12.572 293.140533 79.709 296.177521 15.619 307.155029 16.108999 308.163879 45.235001 323.187805 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131255 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131255 SCANS=1531 173.528259 8.035 323.186646 13.322 407.219696 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131256 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131256 SCANS=1532 173.529007 3.197 242.128418 4.774 268.135895 5.263 282.16037 6.834 283.155823 13.691 293.140564 4.508 296.17746 3.358 308.163544 11.822 323.187286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131257 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131257 SCANS=1533 173.524704 74.767998 293.140045 65.963997 308.163849 61.292 323.187378 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131259 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=MCE-DRUG NAME=VERUCERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1 INCHIAUX=VKHVAUKFLBBZFJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131259 SCANS=1535 173.529007 10.072 308.163055 11.597 323.187714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131260 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131260 SCANS=1536 41.038631 6.792 42.033848 2.013 43.017895 10.682 43.029118 9.429 44.049461 1.636 44.979382 0.629 45.044796 0.254 45.987225 0.572 46.994957 3.119 54.03384 0.54 55.054241 4.116 56.049473 14.082 57.033493 2.577 57.069881 15.848 59.047718 1.309 60.055595 12.518 61.010609 4.888 62.018417 4.672 62.989777 0.913 63.997761 0.244 65.038551 1.384 66.938324 0.313 67.054169 22.966999 67.056297 0.292 69.057236 0.557 69.069756 2.547 72.055519 0.506 73.06337 0.454 74.023521 2.046 78.013374 0.487 79.021156 1.275 82.065071 4.138 82.933205 1.019 83.94104 0.384 84.080711 100.0 84.083099 0.598 84.086128 1.82 84.089752 1.338 84.092361 0.969 85.064735 25.268 85.067314 0.316 86.071182 1.055 86.096321 9.211 87.078926 0.372 92.049423 0.181 95.048965 0.471 97.075981 1.613 99.091652 1.368 102.091309 5.926 109.076042 1.759 111.091721 1.359 112.075584 1.604 118.954468 0.173 126.102577 9.826 127.08654 1.301 128.118179 0.779 129.102356 0.994 130.086319 24.355 144.086853 0.433 144.10643 0.546 144.11319 97.110001 144.119843 0.698 144.123276 1.172 144.133713 0.48 144.139145 0.465 147.113068 1.337 149.715088 0.588 149.718216 0.172 154.097397 0.459 155.081604 1.442 160.942078 0.342 171.123978 0.47 172.108246 19.406 173.523636 0.26 178.957962 5.104 189.094818 0.53 189.134964 67.992996 189.155045 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010131261 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131261 SCANS=1537 41.038559 3.572 42.03381 2.013 43.017811 3.442 43.029053 6.017 44.049446 1.636 44.979382 0.629 45.987225 0.572 46.994957 3.119 54.033821 0.386 55.054157 2.656 56.049389 13.047 57.033379 0.732 57.069805 5.411 59.047688 1.309 60.055553 12.518 61.010567 4.137 62.018417 4.672 62.989777 0.913 65.03846 0.598 67.0541 16.09 69.057167 0.557 69.069756 2.547 72.055519 0.506 73.063301 0.454 74.023521 2.046 78.013374 0.487 79.021149 1.275 82.064987 2.785 84.080658 100.0 84.086128 1.82 84.089752 1.338 84.092361 0.969 85.064644 11.423 86.071182 1.055 86.096321 9.211 87.078926 0.372 95.048965 0.471 97.075943 1.613 99.091652 0.775 102.09124 2.267 109.076065 1.016 111.091721 1.359 112.075554 1.604 126.102608 9.826 127.086525 1.301 128.118179 0.779 129.102356 0.994 130.086334 24.355 144.086853 0.433 144.11322 71.614998 144.123276 1.172 144.133713 0.48 144.139145 0.465 147.113068 1.337 154.097397 0.459 155.081665 1.442 160.942078 0.342 171.123978 0.47 172.108337 19.406 178.958023 4.023 189.094818 0.53 189.134964 67.992996 189.155045 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010131262 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131262 SCANS=1538 41.038559 3.572 42.03381 2.013 43.017811 3.442 43.029049 6.017 44.049446 1.636 44.979382 0.629 45.987179 0.572 46.994938 3.119 54.033821 0.386 55.054157 2.656 56.049385 13.047 57.033379 0.732 57.069805 5.411 59.047688 1.309 60.055508 10.383 61.010555 4.137 62.01836 1.907 62.989773 0.913 65.03846 0.598 67.0541 16.09 69.057167 0.557 69.06974 2.547 72.055519 0.506 73.063301 0.454 74.023529 2.046 78.013451 0.487 82.06498 2.785 84.080643 100.0 84.086151 1.82 84.089752 1.338 84.092461 0.969 85.064636 11.423 86.071182 1.055 86.096298 3.718 87.078926 0.372 95.048965 0.471 97.075974 0.755 99.091736 0.775 102.091263 0.697 112.075691 0.372 126.102493 0.364 144.113205 4.681 END IONS BEGIN IONS TITLE=CCMSLIB00010131263 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131263 SCANS=1539 43.029072 0.827 45.98724 0.488 46.994915 1.869 56.049431 0.553 60.055504 14.317 61.010551 3.483 62.018353 4.282 62.989784 0.401 67.0541 1.173 69.06974 1.54 74.023483 0.585 78.013184 0.461 79.02108 1.024 82.064957 1.343 84.080635 100.0 84.086205 1.868 84.089752 1.512 84.092239 0.928 85.064621 5.406 86.096275 10.535 97.075928 1.845 99.091522 0.559 102.091217 2.593 109.07605 1.162 111.091682 1.555 112.075554 1.835 126.102562 11.238 127.086418 1.169 128.118271 0.729 129.102219 0.502 130.086258 25.694 144.11319 81.422997 144.123276 1.341 144.133713 0.549 144.139145 0.532 147.113083 0.634 155.081558 1.099 160.942078 0.391 172.108276 9.35 178.958084 3.249 189.13501 13.459 189.155045 0.399 END IONS BEGIN IONS TITLE=CCMSLIB00010131264 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131264 SCANS=1540 45.987286 0.471 46.995098 1.239 60.055656 14.073 61.010632 1.944 62.018494 6.524 69.069878 0.484 78.013489 0.448 79.021194 1.781 82.065178 0.426 84.080788 43.318001 84.085793 0.741 85.064873 1.083 86.09642 6.47 97.075928 0.591 102.091286 1.098 109.076103 0.563 111.091759 1.889 112.075493 1.267 126.102661 12.238 127.086609 1.816 128.118103 1.088 129.102417 1.388 130.086395 34.008999 144.086853 0.605 144.113266 100.0 147.113052 1.867 154.097397 0.641 155.081726 2.013 171.123978 0.657 172.108353 27.097 178.957977 5.618 189.094818 0.74 189.134949 94.942001 END IONS BEGIN IONS TITLE=CCMSLIB00010131265 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131265 SCANS=1541 41.038677 0.507 42.03392 5.297 43.017921 21.316 43.020256 0.049 43.054317 0.55 44.013187 0.218 44.049549 1.898 45.033653 0.053 53.038666 0.072 54.033894 0.567 55.017921 0.12 55.029202 0.065 55.041691 0.074 56.049522 1.471 57.057373 0.051 57.069817 0.376 58.065086 0.18 59.060448 0.07 60.044312 0.291 68.049484 1.015 70.028755 1.364 70.065125 5.83 71.060349 11.971 71.062637 0.099 72.044357 0.381 83.060364 1.394 84.044411 0.205 85.073128 0.157 85.076012 19.202999 85.078545 0.209 85.081566 0.297 85.08503 0.167 85.087402 0.124 86.059914 1.572 98.083916 0.116 99.055176 0.14 99.091805 0.084 101.070724 0.469 103.086502 3.251 107.029137 0.056 112.075729 0.785 113.052185 0.163 113.066322 0.14 113.070953 37.264 113.073524 0.496 113.075645 0.16 113.078613 0.715 113.085175 0.309 113.08934 0.334 125.07106 0.111 127.035393 2.513 127.086624 0.645 131.081619 3.957 134.040176 0.113 143.081665 0.12 145.02597 0.158 149.71376 0.124 149.715897 0.342 149.718887 0.159 151.035507 0.23 152.05072 0.159 153.038696 0.069 154.046326 5.708 155.051849 0.366 155.057983 0.355 155.065674 0.058 155.069778 0.056 155.071854 0.275 155.074417 0.655 155.081573 100.0 155.089005 0.665 155.091064 0.18 155.095322 0.121 155.104782 0.226 155.111618 0.395 155.120193 0.147 171.041748 0.813 173.092499 1.349 173.517578 0.123 173.521896 0.156 173.524597 0.173 173.529434 0.137 174.052795 25.417 174.087677 0.164 199.037018 0.285 216.063492 0.343 234.074326 0.802 242.079636 0.165 300.13266 0.137 316.127533 0.406 328.127197 2.712 329.110809 0.132 346.137329 12.889 402.200134 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010131266 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131266 SCANS=1542 43.017818 0.811 44.049442 1.733 56.049385 0.647 57.069817 0.658 58.065044 0.315 60.044239 0.509 68.049278 0.234 70.064964 0.611 71.060204 6.608 72.044144 0.309 83.060112 0.29 85.075867 24.896 85.081566 0.52 85.08503 0.293 85.087402 0.217 86.059891 2.751 99.055176 0.244 101.070724 0.822 103.086472 5.689 113.052185 0.285 113.070938 65.209999 113.078819 1.252 113.085175 0.54 113.08934 0.584 127.035355 4.397 127.086502 0.355 131.081619 6.925 143.081665 0.21 145.02594 0.276 149.718979 0.278 151.035507 0.403 152.05072 0.278 154.04631 9.988 155.051849 0.641 155.057983 0.62 155.081619 100.0 155.104782 0.396 155.111618 0.692 155.120193 0.257 171.041748 1.423 173.092499 2.361 173.517578 0.214 173.521301 0.272 173.524139 0.286 173.529434 0.239 174.052811 44.477001 174.087677 0.286 199.037018 0.498 216.063492 0.599 234.074326 1.404 242.079636 0.288 300.13266 0.241 316.127533 0.71 328.127197 4.746 329.110809 0.23 346.137329 22.554001 402.200134 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010131267 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131267 SCANS=1543 43.017818 1.244 44.049442 2.658 56.049385 0.993 57.069817 1.009 58.065044 0.484 60.044239 0.78 68.049278 0.359 70.064964 0.938 71.060204 10.134 72.044144 0.474 83.060112 0.445 85.075859 38.179001 85.081566 0.797 85.08503 0.449 85.087402 0.334 86.059891 4.218 99.055176 0.374 101.070724 1.26 103.086456 8.724 113.052185 0.437 113.070824 100.0 113.078629 1.919 113.085175 0.828 113.089256 0.895 127.035355 6.744 127.086502 0.545 131.081482 3.491 143.081345 0.311 145.02594 0.424 151.035507 0.618 152.05072 0.426 154.04631 15.317 155.081528 64.049004 155.111465 0.458 171.041748 2.182 173.517578 0.329 174.05278 68.206001 174.087677 0.439 199.037018 0.764 242.079636 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010131268 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131268 SCANS=1544 113.070992 26.743 113.080109 0.278 131.081573 4.332 155.051819 0.573 155.081558 100.0 155.104584 0.497 155.111633 0.712 173.092407 1.704 173.521362 0.413 173.524139 0.434 174.052948 3.594 216.063477 0.318 234.074402 1.194 300.131714 0.354 316.127106 0.771 328.127014 7.192 346.137177 34.18 402.200134 1.712 END IONS BEGIN IONS TITLE=CCMSLIB00010131269 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131269 SCANS=1545 85.076164 0.305 103.086716 0.422 113.071114 37.532001 113.089508 0.294 131.081696 6.925 143.081985 0.21 149.718979 0.278 155.051865 0.641 155.057983 0.62 155.08168 100.0 155.10495 0.396 155.111664 0.692 155.120193 0.257 173.092545 2.361 173.521225 0.253 173.529434 0.239 174.052994 6.944 216.063507 0.599 234.074265 1.404 300.133575 0.241 316.127838 0.71 328.127411 3.345 329.110809 0.23 346.137573 12.219 END IONS BEGIN IONS TITLE=CCMSLIB00010131270 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131270 SCANS=1546 43.017815 1.244 44.049442 2.658 56.049381 0.993 57.069817 1.009 58.065044 0.484 60.044239 0.78 68.049278 0.359 70.064964 0.938 71.060204 10.134 72.044144 0.474 83.060112 0.445 85.075859 38.179001 85.081566 0.797 85.08503 0.449 85.087402 0.334 86.059891 4.218 99.055176 0.374 101.07074 1.26 103.086456 8.724 113.052185 0.437 113.070816 100.0 113.078773 1.919 113.085175 0.828 113.089256 0.895 127.035362 6.744 127.086502 0.545 131.081467 3.491 143.081345 0.311 145.02594 0.424 151.035507 0.618 152.05072 0.426 154.04631 15.317 155.081528 64.049004 155.111465 0.458 171.041794 2.182 174.052765 68.206001 174.087677 0.439 199.037018 0.764 242.079636 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010131271 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131271 SCANS=1547 113.070999 26.743 131.081573 4.332 155.051819 0.573 155.081558 100.0 155.104584 0.497 155.111633 0.712 173.092438 1.704 173.521362 0.413 174.052948 3.594 216.063477 0.318 234.074402 1.194 300.131714 0.354 316.127106 0.771 328.126984 7.192 346.137207 34.18 402.199982 1.712 END IONS BEGIN IONS TITLE=CCMSLIB00010131272 PEPMASS=402.2 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=MCE-DRUG NAME=Evogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 INCHIAUX=LCDDAGSJHKEABN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131272 SCANS=1548 85.076164 0.305 103.086716 0.422 113.071114 37.532001 113.089508 0.294 131.081696 6.925 143.081985 0.21 149.718979 0.278 155.051865 0.641 155.057983 0.62 155.08168 100.0 155.10495 0.396 155.111664 0.692 155.120193 0.257 173.092575 2.361 173.529434 0.239 174.052994 6.944 216.063507 0.599 234.074112 1.404 300.133575 0.241 316.127716 0.71 328.12738 3.345 329.110809 0.23 346.137543 12.219 END IONS BEGIN IONS TITLE=CCMSLIB00010131273 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131273 SCANS=1549 56.04953 0.701 57.013557 17.448 59.029186 5.84 62.015129 0.461 63.022949 8.123 81.013519 0.69 82.065125 1.388 83.029152 38.011002 83.031403 0.722 84.044365 3.565 89.038597 3.305 99.054947 0.79 109.040451 0.274 109.044769 100.0 109.047218 2.067 109.052002 0.641 125.034607 0.312 140.081696 1.097 149.713562 0.356 149.716095 1.899 149.718445 0.378 165.065903 0.511 171.040131 0.611 173.522095 0.551 173.524307 0.945 173.526733 0.348 173.530167 0.737 183.076706 4.188 193.077469 5.068 208.072006 0.366 226.082718 1.064 236.067169 1.61 253.09404 2.182 278.095184 0.812 361.131439 5.134 445.163116 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010131274 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131274 SCANS=1550 83.028915 1.661 84.044266 1.677 99.054947 1.433 109.044678 100.0 109.052002 1.164 140.081696 1.991 173.52504 1.633 173.530167 1.338 183.076782 5.029 193.077469 9.197 226.083099 1.932 236.067322 2.921 253.09404 3.96 278.095184 1.473 361.131622 9.317 445.163116 1.433 END IONS BEGIN IONS TITLE=CCMSLIB00010131275 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131275 SCANS=1551 83.028915 1.661 84.044266 1.677 99.054947 1.433 109.04467 100.0 109.052002 1.164 140.081726 1.991 173.530518 1.282 183.076782 5.029 226.082962 1.932 END IONS BEGIN IONS TITLE=CCMSLIB00010131276 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131276 SCANS=1552 109.044678 100.0 140.08168 2.685 173.52504 2.229 193.077408 4.216 226.083359 1.381 236.067322 3.987 253.093826 4.088 361.131531 7.472 END IONS BEGIN IONS TITLE=CCMSLIB00010131277 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131277 SCANS=1553 109.044708 100.0 173.529816 6.091 193.077499 41.862999 253.094193 18.025999 278.095184 6.706 361.131683 42.409 445.163116 6.521 END IONS BEGIN IONS TITLE=CCMSLIB00010131279 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131279 SCANS=1555 40.787128 0.248 41.038628 2.171 42.03392 0.174 43.054195 0.523 50.01516 0.566 51.022968 12.643 52.030792 0.29 53.013515 0.094 53.038624 3.978 55.017918 0.067 55.054237 15.697 55.056351 0.086 57.069843 0.943 63.022915 0.293 65.038567 5.375 66.04644 0.303 67.054184 19.575001 67.057259 0.224 67.060287 0.158 69.069817 7.203 71.085548 0.19 77.038551 4.813 78.046402 0.648 79.051544 0.121 79.054176 34.972 79.056328 0.438 79.059135 0.305 79.062225 0.282 80.06205 0.299 81.069832 45.728001 81.072044 0.607 81.074837 0.545 81.0783 0.461 81.080765 0.27 83.085457 2.57 85.101181 0.085 91.047859 0.138 91.054214 19.437 91.056839 0.196 92.062065 0.512 93.069847 28.386 93.072784 0.334 93.075806 0.242 93.080376 0.29 94.077827 0.067 95.049133 14.59 95.052292 0.187 95.085503 16.179001 95.088585 0.185 97.007538 0.159 97.101151 0.801 103.054245 0.307 105.044762 2.014 105.069878 3.252 106.077751 0.151 107.049179 0.226 107.085518 25.743 107.087868 0.074 107.089439 0.207 107.092751 0.225 108.093498 0.085 109.064796 2.157 109.101189 1.071 115.054291 0.081 117.07003 0.061 118.065178 0.109 119.060486 0.29 119.08551 0.457 121.101196 14.403 121.103447 0.179 121.106361 0.082 123.08046 0.139 133.101257 0.127 134.109146 0.1 135.116867 8.076 135.119492 0.146 149.714096 0.094 149.716904 0.214 157.012512 0.139 161.132874 0.083 163.106689 0.189 163.115906 0.674 163.123581 0.416 163.133347 0.103 163.138031 0.186 163.140198 0.631 163.1483 100.0 163.156433 0.484 163.161072 0.162 163.170166 0.066 163.17395 0.743 163.180267 0.807 163.18988 0.288 173.524445 0.099 180.137314 0.323 180.174988 47.558998 180.212357 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010131280 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131280 SCANS=1556 40.785778 0.154 40.78706 0.248 41.038521 1.274 43.054131 0.523 53.038509 0.366 55.054073 4.512 57.069729 0.765 65.03846 0.387 67.054031 9.044 67.058182 0.217 67.060287 0.158 69.069656 3.191 77.038422 0.711 79.053993 16.582001 79.059311 0.305 79.062225 0.282 81.069717 26.629999 81.074966 0.545 81.0783 0.461 81.080765 0.27 83.085312 1.841 91.047859 0.138 91.054031 3.674 93.069702 18.452999 93.075943 0.242 93.080376 0.29 95.048958 1.725 95.085358 8.732 97.007538 0.159 97.10096 0.413 105.04464 0.332 105.069695 1.223 107.085381 15.639 107.092751 0.225 109.064644 0.643 109.101074 0.654 119.085228 0.177 121.101074 8.775 135.116837 5.999 157.012512 0.139 163.106689 0.189 163.115906 0.674 163.123581 0.416 163.1483 100.0 163.17395 0.743 163.180267 0.807 163.18988 0.288 180.137314 0.323 180.174988 47.558998 180.212357 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010131281 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131281 SCANS=1557 41.038521 4.784 43.054131 1.963 53.038509 1.376 55.054073 16.944 57.069729 2.871 65.03846 1.454 67.054001 33.960999 67.058182 0.814 67.060287 0.595 69.069649 11.982 77.038422 2.671 79.053986 62.265999 79.059311 1.145 79.062225 1.059 81.069656 100.0 81.074974 2.045 81.07827 1.73 81.080765 1.016 83.085304 6.913 91.047859 0.519 91.054031 13.796 93.069679 69.292999 93.075943 0.911 93.080376 1.089 95.048958 6.479 95.085335 32.790001 97.007538 0.597 97.100975 1.55 105.04464 1.245 105.069695 4.594 107.08535 58.727001 107.092751 0.845 109.064644 2.414 109.101074 2.457 119.085228 0.664 121.101051 32.950001 135.116821 22.525999 163.1483 44.994999 END IONS BEGIN IONS TITLE=CCMSLIB00010131282 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131282 SCANS=1558 40.785778 0.154 40.787922 0.248 67.054131 1.527 69.069748 0.181 79.054176 0.783 81.069733 16.702999 81.074959 0.364 81.078362 0.268 83.085365 0.402 93.069778 2.175 95.085396 1.623 97.100914 0.192 107.085426 4.804 121.101067 3.486 135.116867 2.742 163.106552 0.157 163.115845 0.612 163.148224 100.0 163.173874 0.743 163.180161 0.807 163.18985 0.288 180.174911 14.62 END IONS BEGIN IONS TITLE=CCMSLIB00010131283 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131283 SCANS=1559 40.785942 0.219 40.78809 0.207 67.054413 0.342 81.069939 5.978 93.070206 0.465 95.085892 0.233 107.085632 1.102 121.101387 0.777 135.11702 0.65 157.012512 0.158 163.106796 0.216 163.115952 0.77 163.123581 0.475 163.148376 100.0 163.174072 0.534 163.18042 0.63 163.189926 0.268 180.137314 0.37 180.175003 54.365002 180.212357 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010131284 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131284 SCANS=1560 41.038509 4.784 43.054131 1.963 53.038509 1.376 55.054073 16.944 57.069729 2.871 65.03846 1.454 67.054001 33.960999 67.058182 0.814 67.060287 0.595 69.069649 11.982 77.038422 2.671 79.053986 62.265999 79.059311 1.145 79.062225 1.059 81.069656 100.0 81.074974 2.045 81.07827 1.73 81.080765 1.016 83.085312 6.913 91.047859 0.519 91.054039 13.796 93.069679 69.292999 93.075943 0.911 93.080376 1.089 95.04895 6.479 95.085335 32.790001 97.100975 1.55 105.04464 1.245 105.069733 4.594 107.08535 58.727001 107.092751 0.845 109.064644 2.414 109.101074 2.457 119.085228 0.664 121.101059 32.950001 135.116821 22.525999 163.148315 44.994999 END IONS BEGIN IONS TITLE=CCMSLIB00010131285 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131285 SCANS=1561 40.785778 0.154 40.787922 0.248 67.054085 1.527 69.069748 0.181 79.054176 0.783 81.069695 16.702999 81.074959 0.364 81.078362 0.268 83.085365 0.402 93.06974 2.175 95.085365 1.623 97.100914 0.192 107.085388 4.804 121.101036 3.486 135.116821 2.742 163.106552 0.157 163.115845 0.612 163.148224 100.0 163.173874 0.743 163.180161 0.807 163.18985 0.288 180.174927 14.62 END IONS BEGIN IONS TITLE=CCMSLIB00010131286 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=MCE-DRUG NAME=rimantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 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/t8?,9-,10+,11-,12? INCHIAUX=UBCHPRBFMUDMNC-ULCLOTFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131286 SCANS=1562 40.785942 0.219 40.78809 0.207 67.054413 0.342 81.069977 5.978 93.070206 0.465 95.085892 0.233 107.085747 1.102 121.101387 0.777 135.11702 0.65 163.106796 0.216 163.115952 0.77 163.123581 0.475 163.148392 100.0 163.174072 0.534 163.18042 0.63 163.189926 0.268 180.137314 0.37 180.175018 54.365002 180.212357 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010131287 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131287 SCANS=1563 41.038647 1.138 47.770943 0.214 50.01516 0.505 50.519287 0.225 51.022976 14.148 53.038631 0.891 58.064983 1.58 58.283279 0.23 62.015087 0.465 63.022926 3.446 65.038567 27.812 74.015129 1.001 75.022934 0.875 76.030739 1.001 77.038567 10.797 78.046387 1.702 79.054184 9.012 84.080544 2.377 86.015144 0.311 87.022957 1.09 89.038567 3.036 91.047798 0.456 91.054199 68.204002 91.057083 0.667 95.049133 10.761 98.015099 1.032 99.022911 0.875 100.030731 0.418 102.046402 2.66 103.054222 5.818 105.044739 1.581 105.069839 45.474998 105.073082 0.51 110.01516 0.57 111.022995 1.098 113.038719 0.421 115.054245 36.256001 115.056427 0.513 115.058914 0.249 116.062057 1.645 117.065048 0.501 117.069878 85.161003 117.074776 0.632 122.015144 1.106 123.022995 0.622 124.030716 0.398 125.038506 0.423 126.046417 2.194 127.054276 0.387 128.062042 0.555 129.069794 2.129 134.015182 0.399 135.023071 0.911 137.038681 0.43 139.054291 1.882 141.069794 0.741 146.015182 0.456 147.022919 0.593 148.030762 0.527 149.03862 0.542 149.700897 0.302 149.716385 1.048 149.717896 0.576 149.726868 0.4 150.046448 2.711 151.054367 0.675 152.062088 5.897 153.069458 0.482 155.08551 2.183 159.023331 0.25 161.038696 2.045 162.04657 0.916 163.054367 10.298 164.062164 2.983 165.070023 21.309 169.065018 1.233 170.01532 0.414 171.023117 0.31 172.031128 0.283 173.03862 0.5 173.518356 0.499 173.521973 0.262 173.52449 0.67 173.526581 0.305 174.046616 3.734 175.054428 0.756 176.062241 3.612 178.07782 2.46 179.085587 1.84 185.038773 0.569 186.046616 0.865 187.054443 2.761 188.062225 1.907 189.060165 0.25 189.070053 53.181 189.080261 0.367 190.077866 19.729 191.075516 0.492 191.085663 84.910004 191.093582 0.503 191.095932 0.525 192.093475 4.796 193.064957 0.634 193.101532 0.55 197.038773 0.386 198.046555 2.629 199.054382 3.533 200.05159 0.251 200.053696 0.242 200.062195 44.473 201.070053 23.440001 202.066711 0.665 202.068939 0.623 202.07782 100.0 202.083633 0.227 202.086411 0.481 202.089005 0.695 203.085724 6.948 204.09375 1.416 205.065002 0.47 205.101425 1.986 211.054565 0.47 212.062332 0.234 217.101501 1.382 218.109375 1.955 233.132751 74.084999 233.146622 0.41 278.190887 14.139 END IONS BEGIN IONS TITLE=CCMSLIB00010131288 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131288 SCANS=1564 58.064983 11.178 79.05394 7.414 84.080544 16.809 91.047798 3.226 91.054024 91.232002 103.054176 6.842 105.069687 65.750999 115.054131 17.360001 117.069695 54.879002 128.062027 3.394 129.069794 15.059 141.069763 5.241 153.069458 3.412 155.08551 15.439 173.518356 3.53 173.524597 3.517 178.077774 17.396 179.085587 13.017 190.077759 6.057 191.085739 37.745998 192.093491 5.769 193.101669 3.893 203.085785 25.997 204.093842 10.017 205.10144 12.582 217.101624 9.778 218.109451 12.239 233.132858 64.699997 278.190887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131289 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131289 SCANS=1565 58.064968 12.252 79.05394 8.127 84.080528 17.573 91.047798 3.537 91.054054 100.0 103.054176 7.499 105.069733 66.652 115.054131 19.028 117.069733 52.938 128.062027 3.721 129.069824 16.506001 141.069763 5.745 153.069458 3.74 155.085541 14.668 173.517929 3.869 173.524597 3.855 178.077805 19.068001 179.085617 14.267 190.077759 6.639 191.085815 41.374001 192.093491 6.323 203.085785 28.495001 204.093826 10.98 205.101639 13.791 217.101624 10.718 218.109482 13.094 END IONS BEGIN IONS TITLE=CCMSLIB00010131290 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131290 SCANS=1566 58.064964 11.967 84.080536 21.478001 91.053978 100.0 105.069641 84.014999 117.069672 70.123001 129.069717 6.944 155.08548 19.728001 173.518814 4.209 178.077713 7.1 179.085526 9.489 191.085693 37.126999 193.101669 4.974 204.093887 4.072 205.101242 15.643 218.109406 15.638 233.133011 82.671997 278.191284 39.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010131291 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131291 SCANS=1567 58.065071 3.95 84.080597 6.392 91.054024 25.247 105.06971 25.577999 117.069664 19.186001 155.085541 5.857 191.085587 10.552 233.13266 52.071999 278.190796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131292 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131292 SCANS=1568 58.064987 10.661 79.053894 7.854 84.080421 18.061001 91.054016 100.0 103.054413 6.586 105.069664 64.033997 115.054207 16.231001 117.069725 54.901001 129.069839 16.229 155.085297 12.648 173.517929 6.934 178.077728 18.690001 179.085464 11.776 190.078018 7.234 191.085693 43.580002 203.085541 23.09 204.093719 10.476 205.101807 10.654 217.101135 8.907 218.109299 13.852 END IONS BEGIN IONS TITLE=CCMSLIB00010131293 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131293 SCANS=1569 58.06493 13.642 84.080589 27.171 91.054031 95.792999 105.069687 84.124001 117.069702 76.893997 129.069901 7.815 155.085693 21.655001 173.518814 7.745 178.077637 11.752 179.085297 14.178 191.085709 39.794998 204.093887 7.493 205.101608 14.013 218.109711 21.972 233.133163 100.0 278.191376 51.751999 END IONS BEGIN IONS TITLE=CCMSLIB00010131294 PEPMASS=278.19 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=MCE-DRUG NAME=amitriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 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=3 SPECTRUMID=CCMSLIB00010131294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131294 SCANS=1570 84.080322 5.521 91.053848 20.014 105.069443 17.749001 117.069504 19.047001 155.085022 4.691 191.085388 7.682 233.132507 49.306999 278.190765 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131295 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131295 SCANS=1571 40.763664 0.032 41.038715 0.029 41.267471 0.134 41.519581 0.031 41.771675 0.257 50.01519 0.444 51.02301 0.455 52.030846 0.083 53.038662 0.063 56.049519 0.059 62.01516 0.084 63.022968 1.213 65.038597 1.085 74.015137 1.257 75.022964 0.716 76.030785 1.087 77.038612 0.875 78.04644 1.197 85.007332 0.053 86.015137 0.361 87.022964 1.865 88.030777 0.175 89.038597 1.071 91.054253 1.475 95.049194 0.753 98.01516 1.68 99.02298 0.906 100.030792 0.513 101.038681 0.078 102.046455 2.129 102.048622 0.026 105.044785 0.106 109.007454 0.028 110.015167 0.661 110.083893 0.155 111.022987 1.434 112.03083 0.082 113.038612 0.888 114.046486 0.054 115.049591 0.036 115.054276 4.764 115.056511 0.068 115.05909 0.042 116.062111 0.069 117.069885 4.548 117.071976 0.056 117.074753 0.039 119.049225 0.071 119.999542 0.078 121.007332 0.263 122.015175 1.172 123.02298 0.595 124.030815 0.329 125.038635 0.682 126.046455 3.869 126.048622 0.06 127.054283 0.15 128.062119 6.391 128.064438 0.07 128.067825 0.061 129.044769 0.057 131.085602 0.025 131.999496 0.114 133.007294 0.142 134.015182 0.191 135.022995 0.271 136.030838 0.119 137.038666 0.822 138.046509 0.105 139.054321 4.227 139.056992 0.043 140.062134 0.049 141.066818 0.031 141.069977 3.947 141.073227 0.031 143.049225 0.074 145.06488 0.215 149.038712 0.667 149.705444 0.035 149.707764 0.047 149.710358 0.06 149.713531 0.043 149.715561 0.167 149.718079 0.08 149.721436 0.069 149.72879 0.041 150.039413 0.069 150.042892 0.031 150.046524 10.611 150.053589 0.083 151.054367 3.946 152.044617 0.043 152.048492 0.045 152.052689 0.115 152.054901 0.27 152.062119 44.519001 152.064941 0.889 152.069397 0.364 152.071503 0.136 152.0737 0.072 152.077606 0.038 155.060501 0.109 161.038696 3.896 162.038422 0.029 162.046524 3.825 163.043915 0.046 163.046738 0.101 163.054306 15.214 163.062347 0.114 163.064606 0.052 164.054062 0.075 164.062164 11.187 164.069702 0.069 165.038071 0.055 165.043076 0.041 165.045303 0.039 165.050201 0.037 165.052475 0.052 165.054779 0.04 165.057007 0.028 165.059357 0.193 165.062134 0.355 165.070023 60.903 165.073288 0.27 165.078201 0.412 165.080582 0.084 165.083099 0.105 165.08522 0.052 165.087555 0.042 165.09169 0.027 165.094833 0.032 165.099213 0.039 166.069641 0.077 166.073669 0.033 166.077911 12.0 166.086197 0.068 167.042801 0.106 167.0522 0.324 167.059082 0.206 167.065338 0.074 167.069946 0.048 167.07254 0.105 167.074921 0.081 167.077271 0.534 167.085648 100.0 167.093979 0.728 167.09639 0.304 167.098816 0.117 167.101028 0.098 167.103455 0.057 167.112183 0.315 167.118988 0.377 167.128281 0.121 167.137711 0.068 168.057144 0.545 168.089142 0.038 169.065018 1.595 169.069458 0.028 173.523315 0.193 173.526093 0.077 201.13887 1.313 369.232758 0.621 END IONS BEGIN IONS TITLE=CCMSLIB00010131296 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131296 SCANS=1572 41.770157 0.207 41.772324 0.254 115.05423 0.203 117.069839 1.503 128.061874 0.122 141.069809 0.183 149.710358 0.123 152.062164 14.332 165.037582 0.113 165.070145 15.332 166.077988 5.599 167.042801 0.218 167.0522 0.666 167.059082 0.424 167.085739 100.0 167.112335 0.648 167.118988 0.776 167.128281 0.248 167.137711 0.139 169.06514 0.859 173.52298 0.398 173.527313 0.142 201.138916 2.702 369.232758 1.277 END IONS BEGIN IONS TITLE=CCMSLIB00010131297 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131297 SCANS=1573 41.770119 0.166 41.772285 0.229 115.05423 0.285 117.069824 2.112 128.061874 0.171 141.069809 0.258 152.062164 20.139999 165.037582 0.158 165.070114 21.544001 166.077988 7.868 167.042786 0.189 167.052307 0.691 167.059036 0.403 167.08577 100.0 167.112305 0.704 167.118988 0.782 167.128265 0.266 169.06514 1.207 173.523193 0.559 173.527313 0.199 END IONS BEGIN IONS TITLE=CCMSLIB00010131298 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131298 SCANS=1574 41.770229 0.225 41.772476 0.191 117.070007 0.648 165.071091 0.349 167.042801 0.203 167.05217 0.654 167.059036 0.408 167.085678 100.0 167.112335 0.637 167.118988 0.809 167.128235 0.27 167.137573 0.128 173.521271 0.157 201.138794 2.936 369.232452 1.388 END IONS BEGIN IONS TITLE=CCMSLIB00010131299 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131299 SCANS=1575 41.770073 0.135 41.772243 0.254 117.069748 0.87 149.710358 0.123 165.070572 0.423 166.077972 0.129 167.042801 0.218 167.052155 0.666 167.059143 0.424 167.085754 100.0 167.112366 0.648 167.118973 0.776 167.128326 0.233 167.137833 0.139 173.523911 0.179 201.139114 1.636 369.235077 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010131300 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131300 SCANS=1576 41.770119 0.166 41.772285 0.229 115.05423 0.285 117.069824 2.112 128.061874 0.171 141.069809 0.258 152.062164 20.139999 165.037582 0.158 165.070114 21.544001 166.077972 7.868 167.042786 0.189 167.052307 0.691 167.059036 0.403 167.08577 100.0 167.112305 0.704 167.118988 0.782 167.128265 0.266 169.06514 1.207 173.527313 0.199 END IONS BEGIN IONS TITLE=CCMSLIB00010131301 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131301 SCANS=1577 41.770229 0.225 41.772476 0.191 117.070007 0.648 165.071091 0.349 167.042801 0.203 167.05217 0.654 167.059036 0.408 167.085678 100.0 167.112335 0.637 167.118988 0.809 167.128235 0.27 167.137573 0.128 173.521271 0.157 201.138794 2.936 369.232452 1.388 END IONS BEGIN IONS TITLE=CCMSLIB00010131302 PEPMASS=369.233 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=MCE-DRUG NAME=cinnarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ INCHIAUX=DERZBLKQOCDDDZ-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131302 SCANS=1578 117.069702 0.933 167.052048 0.763 167.085663 100.0 201.138626 1.252 END IONS BEGIN IONS TITLE=CCMSLIB00010131303 PEPMASS=475.114 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=MCE-DRUG NAME=Vandetanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131303 SCANS=1579 41.038673 3.349 42.03392 6.426 44.049564 2.061 55.054298 0.576 58.06517 3.568 67.041672 0.328 67.054306 0.161 68.0495 0.475 69.057312 0.148 69.069878 2.602 70.065147 2.288 80.04953 0.166 81.069908 0.133 82.06514 9.124 82.067268 0.144 83.072968 5.47 84.08078 2.371 110.096436 0.299 112.10746 0.578 112.112061 100.0 112.115524 0.85 112.119171 0.743 112.12999 0.405 119.085434 0.312 173.51619 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010131304 PEPMASS=475.114 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=MCE-DRUG NAME=Vandetanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131304 SCANS=1580 84.080681 0.644 112.111961 100.0 112.11969 1.725 112.12999 0.941 119.085434 0.724 173.51619 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010131305 PEPMASS=475.114 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=MCE-DRUG NAME=Vandetanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131305 SCANS=1581 84.080681 0.652 112.111931 100.0 112.119682 1.747 END IONS BEGIN IONS TITLE=CCMSLIB00010131306 PEPMASS=475.114 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=MCE-DRUG NAME=Vandetanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131306 SCANS=1582 112.111954 100.0 112.119675 1.478 112.129951 0.948 END IONS BEGIN IONS TITLE=CCMSLIB00010131307 PEPMASS=475.114 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=MCE-DRUG NAME=Vandetanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131307 SCANS=1583 112.112007 100.0 112.11972 1.461 112.130028 0.833 119.085434 0.724 173.51619 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010131308 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131308 SCANS=1584 44.049309 4.004 44.566181 1.179 45.033489 8.901 57.069572 3.603 70.06488 8.885 72.044434 1.896 81.044716 1.467 82.065125 1.154 88.075264 10.046 89.059334 3.971 93.044731 2.172 109.076225 1.129 114.091133 16.521999 118.039986 3.571 120.055542 1.669 125.016617 4.288 134.071274 1.665 135.078964 2.682 136.086975 2.116 149.703979 1.353 149.711639 2.43 149.713821 2.602 149.71611 8.915 149.720108 2.522 149.722427 2.431 149.727081 1.564 161.082169 13.177 173.517227 2.597 173.521973 2.695 173.524445 4.872 173.526962 1.661 173.531235 3.121 173.53479 2.413 174.090118 2.593 175.085495 1.91 176.092972 3.394 178.043076 3.092 180.113159 5.07 187.097855 4.789 193.054153 16.943001 202.109085 2.056 205.054443 3.826 207.069626 3.723 219.069824 3.604 231.135529 1.925 232.065445 100.0 233.049301 3.963 234.08078 10.185 248.150818 3.229 258.080963 15.393 260.060272 6.709 260.096588 3.269 319.133881 10.004 360.067932 3.66 401.095001 55.813999 427.109802 5.535 488.16272 34.428001 END IONS BEGIN IONS TITLE=CCMSLIB00010131309 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131309 SCANS=1585 44.049309 4.726 45.03334 4.639 57.069572 4.253 70.064796 10.486 88.075264 11.857 89.059334 4.687 114.090942 19.500999 125.016617 5.061 135.078751 3.165 149.722427 2.87 161.082047 15.552 173.517227 3.065 173.531235 3.683 173.53479 2.848 174.090088 3.06 176.092651 4.006 178.043076 3.649 180.112869 3.87 187.097855 5.653 193.054153 19.997 207.069626 4.394 219.069824 4.254 232.065399 100.0 233.04866 3.588 234.080688 12.021 258.080963 18.167999 260.060303 7.919 319.133881 11.808 360.067932 4.32 401.095398 44.299999 427.109802 6.532 488.16272 40.633999 END IONS BEGIN IONS TITLE=CCMSLIB00010131310 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131310 SCANS=1586 44.049309 4.726 45.033314 4.639 57.069595 4.241 70.064789 10.486 88.075249 10.306 114.091141 8.636 125.016617 5.061 135.078751 3.165 161.082047 15.552 174.090088 3.06 176.092651 4.006 178.043076 3.649 180.112869 3.87 187.097855 5.653 193.05423 19.997 207.069626 4.394 219.069824 4.254 232.065552 100.0 233.048203 3.588 234.080994 12.021 258.081207 18.167999 260.060638 4.58 319.134827 6.342 360.067932 4.32 401.096832 10.837 END IONS BEGIN IONS TITLE=CCMSLIB00010131311 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131311 SCANS=1587 89.059456 6.669 149.722427 7.062 173.517227 7.543 173.53479 7.008 401.097046 8.207 488.163116 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131312 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131312 SCANS=1588 45.033375 7.899 57.069553 9.599 70.064819 8.755 88.075279 26.764999 89.059258 10.579 114.090858 44.019001 173.531235 8.314 193.053864 10.401 232.065018 88.681 233.049164 7.332 234.079941 11.474 258.080292 14.679 260.060089 17.875 319.133392 26.653999 401.09494 100.0 427.109802 14.745 488.158783 9.211 END IONS BEGIN IONS TITLE=CCMSLIB00010131313 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131313 SCANS=1589 41.038723 2.536 51.022991 6.402 55.05418 5.057 63.022972 3.134 65.038582 10.307 67.041656 2.514 67.0541 15.667 69.033455 5.109 69.069687 15.35 77.038589 6.76 79.054153 20.111 80.049431 13.306 81.069702 16.0 85.064568 8.974 89.03862 2.594 91.05423 8.526 92.049461 11.612 93.069778 21.187 94.028595 100.0 94.065048 10.531 95.049034 26.59 95.085342 17.541 97.064941 5.982 102.046417 2.791 105.04483 2.437 105.069916 10.995 106.065056 19.766001 107.085373 28.518999 109.064659 19.075001 109.101067 19.364 111.08033 6.135 115.054268 9.487 117.05732 2.231 118.065094 2.578 119.085442 24.087 120.044403 11.279 121.064896 6.128 121.101128 33.484001 122.060196 6.623 122.072586 12.418 123.080437 26.924999 128.062042 4.765 129.069946 5.188 130.065125 7.567 131.073059 3.797 131.085648 5.848 132.044495 21.605 133.101364 15.283 135.080322 22.152 137.09613 70.706001 139.112183 5.639 141.069916 3.646 143.060349 4.071 143.073135 2.366 143.085556 7.188 144.080811 6.732 145.088715 9.671 145.101227 12.223 146.060104 2.332 147.116989 17.131001 148.039246 4.55 149.07074 8.514 149.132568 11.094 149.710556 6.256 149.71582 9.618 156.09317 2.301 157.101456 10.118 158.096558 9.087 159.104324 5.148 159.116943 29.593 160.112091 40.080002 161.071075 30.738001 162.078598 9.856 163.086746 14.351 163.111755 8.189 165.070068 4.229 165.127838 8.711 166.06517 3.442 167.07312 3.48 171.05545 4.202 173.132874 6.705 173.5177 8.029 173.522125 9.447 173.52533 10.001 173.529785 10.395 174.091629 16.422001 175.05098 5.959 175.086609 7.226 175.112183 28.716999 177.127823 17.819 178.121765 4.878 187.148178 6.93 188.1436 30.875999 189.066086 65.93 189.070053 2.43 191.072968 2.895 192.053009 2.288 193.122574 9.088 201.066666 5.716 201.102402 6.405 202.085953 5.383 202.110443 6.67 203.117737 6.065 203.141815 6.038 205.159073 5.291 207.076813 25.334999 213.102707 8.408 215.118362 14.906 215.143417 5.847 217.062149 5.717 223.170258 6.39 227.118423 6.514 229.097763 12.678 229.134491 8.495 233.154694 15.564 241.097748 32.918999 243.113388 9.553 255.113281 22.643 257.129242 9.936 259.109253 7.233 260.164307 8.162 282.186157 5.438 283.108459 16.688999 300.197388 11.393 301.119232 15.51 313.155518 5.892 318.207794 13.241 357.21817 10.301 365.187592 7.939 383.197327 12.179 393.216949 5.177 395.23468 10.329 401.207855 7.973 413.243866 5.299 421.214142 12.127 439.222351 7.692 480.288147 6.038 488.255798 12.065 506.266144 22.062 524.277527 39.654999 END IONS BEGIN IONS TITLE=CCMSLIB00010131314 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131314 SCANS=1590 55.05418 5.057 67.054062 15.667 69.033455 5.109 69.069649 15.35 79.053993 12.115 80.049294 5.155 81.069702 16.0 85.064568 8.974 93.069725 21.187 94.028595 100.0 94.064949 6.684 95.048943 26.59 95.085342 17.541 97.064941 5.982 105.069946 10.995 106.064964 19.766001 107.085373 28.518999 109.064659 19.075001 109.101067 19.364 111.08033 6.135 119.085419 24.087 121.065025 6.128 121.101097 33.484001 122.060196 6.623 123.080437 26.924999 131.085648 5.848 132.04451 21.605 133.101364 15.283 135.080322 22.152 137.0961 70.706001 139.112183 5.639 145.101212 12.223 147.116989 17.131001 149.07074 8.514 149.132568 11.094 149.710556 6.256 157.101456 10.118 158.096649 9.087 159.116959 29.593 160.111984 20.816999 161.071152 30.738001 162.078598 9.856 163.086746 14.351 163.111755 8.189 165.127838 8.711 173.132874 6.705 173.5177 8.029 173.521851 9.447 173.529785 10.395 174.091629 16.422001 175.05098 5.959 175.086609 7.226 175.112183 28.716999 177.127823 17.819 178.121765 4.878 187.148132 6.93 188.143738 23.754 189.066193 64.315002 193.122574 9.088 201.066666 5.716 201.102402 6.405 202.085953 5.383 202.110443 6.67 203.117737 6.065 203.141815 6.038 205.159073 5.291 207.076859 25.334999 213.102737 8.408 215.118362 14.906 215.143417 5.847 217.062149 5.717 223.170258 6.39 227.118423 6.514 229.097763 12.678 229.134491 8.495 233.154694 15.564 241.097748 32.918999 243.113388 9.553 255.113281 22.643 257.129242 9.936 259.109253 7.233 260.164307 8.162 282.186157 5.438 283.108459 16.688999 300.197388 11.393 301.119232 15.51 313.155518 5.892 318.207794 13.241 357.21817 10.301 365.187592 7.939 383.197327 12.179 393.216949 5.177 395.23468 10.329 401.207855 7.973 413.243866 5.299 421.214142 12.127 439.222351 7.692 480.288147 6.038 488.255798 12.065 506.266144 22.062 524.277527 39.654999 END IONS BEGIN IONS TITLE=CCMSLIB00010131315 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131315 SCANS=1591 55.05418 5.057 67.054062 15.667 69.033455 5.109 69.069649 15.35 79.053993 12.115 80.049294 5.155 81.069702 16.0 85.064568 8.974 93.069725 21.187 94.028595 100.0 94.064949 6.684 95.048943 26.59 95.085342 17.541 97.064941 5.982 105.069946 10.995 106.064972 19.766001 107.085373 28.518999 109.064659 19.075001 109.101067 19.364 111.08033 6.135 119.085419 24.087 121.065025 6.128 121.101112 33.484001 122.060196 6.623 123.080475 26.924999 131.085648 5.848 132.04451 21.605 133.101364 15.283 135.080322 22.152 137.0961 70.706001 145.101212 12.223 147.116989 17.131001 149.07074 8.514 149.132568 11.094 157.101456 10.118 158.096649 9.087 159.116928 29.593 160.111618 6.867 161.071152 30.738001 162.078598 9.856 163.086746 14.351 163.111755 8.189 165.127838 8.711 173.132874 6.705 173.529175 10.395 174.091629 16.422001 175.05098 5.959 175.086609 7.226 175.112152 28.716999 177.127869 17.819 187.148132 6.93 189.066177 64.315002 193.122574 9.088 201.066666 5.716 201.102402 6.405 202.110443 6.67 203.117737 6.065 203.141815 6.038 205.159286 5.217 207.076813 17.084 213.102737 8.408 215.118362 14.906 215.143417 5.847 217.062149 5.717 227.118423 6.514 229.097763 12.678 229.134491 8.495 233.154755 5.533 241.097748 32.918999 243.113388 9.553 255.113281 22.643 257.129028 9.936 259.109253 7.233 283.108459 16.688999 313.155518 5.892 END IONS BEGIN IONS TITLE=CCMSLIB00010131316 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131316 SCANS=1592 94.028603 49.585999 106.064957 61.952999 121.101067 55.167999 123.080246 22.875 137.096115 75.147003 139.112183 22.257999 159.117096 22.247 160.112213 82.167999 173.521851 37.286999 173.530655 28.427 175.11232 21.666 177.127762 48.77 178.121765 19.254999 188.143768 93.759003 189.066254 26.429001 202.085953 21.249001 205.158859 20.886 207.076981 100.0 223.170258 25.222 233.154663 61.435001 257.129639 21.879999 260.164307 32.215 282.186157 21.465 300.197388 44.971001 301.119232 61.219002 318.207733 52.263 357.21817 40.659 365.187592 31.336 383.197327 48.073002 393.216949 20.433001 395.23468 40.77 401.207855 31.469999 413.243866 20.916 421.214142 47.866001 439.223633 30.361 488.255798 47.620998 506.266693 51.713001 END IONS BEGIN IONS TITLE=CCMSLIB00010131317 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131317 SCANS=1593 149.710556 15.776 160.111649 15.279 173.5177 20.246 188.143707 42.583 207.076614 26.417 318.207916 22.875999 439.220459 12.955 480.288147 15.227 506.265839 55.633999 524.277527 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131318 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131318 SCANS=1594 55.05418 5.057 67.054062 15.667 69.033455 5.109 69.069649 15.35 79.053993 12.115 80.049294 5.155 81.069702 16.0 85.064568 8.974 93.069725 21.187 94.028595 100.0 94.064949 6.684 95.048943 26.59 95.085342 17.541 97.064941 5.982 105.069946 10.995 106.064972 19.766001 107.085373 28.518999 109.064659 19.075001 109.101067 19.364 111.08033 6.135 119.085419 24.087 121.065025 6.128 121.101112 33.484001 122.060196 6.623 123.08046 26.924999 131.085648 5.848 132.04451 21.605 133.101364 15.283 135.080322 22.152 137.096115 70.706001 145.101212 12.223 147.116989 17.131001 149.07074 8.514 149.132568 11.094 157.101456 10.118 158.096649 9.087 159.116928 29.593 160.111618 6.867 161.071152 30.738001 162.078598 9.856 163.086746 14.351 163.111755 8.189 165.127838 8.711 173.132874 6.705 173.529984 8.858 174.091629 16.422001 175.05098 5.959 175.086609 7.226 175.112152 28.716999 177.127869 17.819 187.148132 6.93 189.066193 64.315002 193.122574 9.088 201.066666 5.716 201.102402 6.405 202.110443 6.67 203.117737 6.065 203.141815 6.038 205.159286 5.217 207.076813 17.084 213.102737 8.408 215.118362 14.906 215.143417 5.847 217.062149 5.717 227.118423 6.514 229.097763 12.678 229.134491 8.495 233.154755 5.533 241.097733 32.918999 243.113388 9.553 255.113281 22.643 257.129028 9.936 259.109253 7.233 283.108459 16.688999 313.155518 5.892 END IONS BEGIN IONS TITLE=CCMSLIB00010131319 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131319 SCANS=1595 94.028603 49.585999 106.064957 61.952999 121.101067 55.167999 123.080246 22.875 137.096115 75.147003 139.112183 22.257999 159.117096 22.247 160.112213 82.167999 173.530655 28.427 175.11232 21.666 177.127762 48.77 178.121765 19.254999 188.143768 93.759003 189.066254 26.429001 202.085953 21.249001 205.158859 20.886 207.076981 100.0 223.170258 25.222 233.154663 61.435001 257.129639 21.879999 260.164307 32.215 282.186157 21.465 300.197388 44.971001 301.119232 61.219002 318.207733 52.263 357.21817 40.659 365.187592 31.336 383.197327 48.073002 393.216949 20.433001 395.23468 40.77 401.207855 31.469999 413.243866 20.916 421.214142 47.866001 439.223633 30.361 488.255798 47.620998 506.266693 51.713001 END IONS BEGIN IONS TITLE=CCMSLIB00010131320 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calcimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 INCHIAUX=HIYAVKIYRIFSCZ-CYEMHPAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131320 SCANS=1596 149.710556 15.776 160.111649 15.279 173.5177 20.246 188.143707 42.583 207.076614 26.417 318.207916 22.875999 439.220459 12.955 480.288147 15.227 506.265839 55.633999 524.277527 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131321 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=novobiocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 INCHIAUX=YJQPYGGHQPGBLI-KGSXXDOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131321 SCANS=1597 41.038677 4.05 43.017921 12.989 45.033539 1.719 50.015182 1.141 51.022995 41.328999 53.038628 1.81 55.017868 1.274 55.05426 4.295 57.033539 1.008 59.049164 2.108 65.038605 2.311 67.054207 2.549 69.069809 5.388 71.012726 1.379 71.049141 4.295 73.064674 8.946 77.038582 83.649002 78.046394 1.611 79.054245 4.317 83.049065 4.828 85.028282 13.638 85.064804 4.634 87.080376 0.957 91.054253 8.373 95.049171 7.856 97.064728 20.250999 99.044029 3.081 101.059639 13.147 105.033539 14.648 105.044678 1.402 105.069946 1.861 106.041412 1.942 111.080444 1.301 125.059616 26.24 129.090897 1.322 131.049088 1.81 133.017014 2.113 133.028381 85.721001 139.075333 1.641 143.070236 10.438 147.043945 5.442 149.715424 4.56 149.717911 1.807 151.038879 16.361 157.085953 13.365 173.519852 4.35 173.522369 5.022 173.526215 4.735 186.076324 15.315 189.091187 100.0 218.102844 33.001999 396.145905 5.831 END IONS BEGIN IONS TITLE=CCMSLIB00010131322 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=novobiocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 INCHIAUX=YJQPYGGHQPGBLI-KGSXXDOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131322 SCANS=1598 69.069595 2.903 73.064636 8.946 77.038292 4.054 83.048874 3.099 85.028191 12.693 97.064537 14.535 101.059456 2.648 105.03344 2.275 125.05957 26.24 133.017014 2.113 133.028198 59.438999 143.070251 4.569 147.04364 4.236 151.038818 16.361 157.085968 13.365 173.519852 4.35 173.522049 4.93 186.076355 15.315 189.091202 100.0 218.102844 33.001999 396.145905 5.831 END IONS BEGIN IONS TITLE=CCMSLIB00010131323 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=novobiocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 INCHIAUX=YJQPYGGHQPGBLI-KGSXXDOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131323 SCANS=1599 69.069595 4.565 73.064842 3.751 77.038292 6.373 83.048874 4.872 85.028038 4.223 97.064522 22.851999 105.03344 3.577 125.059456 6.532 133.017014 3.322 133.028198 93.452003 143.070038 3.362 147.04364 6.659 151.038818 25.723 173.519852 6.838 189.091156 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131324 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=novobiocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 INCHIAUX=YJQPYGGHQPGBLI-KGSXXDOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131324 SCANS=1600 73.064705 16.688999 85.028328 17.721001 97.064598 6.66 125.059708 39.629002 143.070374 4.957 157.086121 21.360001 173.521896 9.197 186.076416 28.573 189.091339 100.0 218.102875 61.57 396.145844 10.879 END IONS BEGIN IONS TITLE=CCMSLIB00010131325 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=novobiocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c(O)c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 INCHIAUX=YJQPYGGHQPGBLI-KGSXXDOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131325 SCANS=1601 73.064499 7.626 85.028114 12.693 97.064522 5.148 101.059456 2.648 125.059471 26.24 143.070267 4.569 157.085846 13.365 173.522202 4.697 186.076263 11.354 189.091171 100.0 218.102737 12.506 396.146088 2.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131326 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131326 SCANS=1602 104.049324 5.972 105.057205 8.246 115.054214 4.998 117.05706 31.889 118.06498 7.425 132.020477 6.848 141.069916 9.795 149.713821 6.075 149.715744 13.397 152.06221 7.223 153.05751 2.636 160.015656 6.65 167.073334 2.545 168.080765 6.955 169.064987 14.137 170.072723 15.386 173.51355 5.842 173.520798 12.644 173.524506 14.918 173.529877 10.835 173.532593 7.673 180.057068 11.494 181.06543 10.169 184.052185 64.589996 196.075943 11.819 197.059982 87.013 197.081268 6.02 198.067841 100.0 208.052048 11.32 209.060013 3.328 210.067795 7.884 211.039658 16.107 212.046799 9.565 216.951904 12.809 219.938553 13.397 224.071259 44.466 225.054855 11.777 225.079102 42.154999 226.063263 7.917 232.94632 12.626 234.925827 8.038 253.049652 3.709 254.057892 33.834999 259.957703 19.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010131327 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131327 SCANS=1603 104.049324 5.972 105.057205 8.246 117.05706 31.889 118.06498 7.425 132.020477 6.848 141.069916 9.795 149.713821 6.075 152.062164 7.223 160.015656 6.65 168.080765 6.955 169.065033 14.137 170.072723 15.386 173.51355 5.842 173.520233 12.644 173.525223 14.918 173.529877 10.835 173.532593 7.673 180.057068 11.494 181.065582 10.169 184.052185 64.589996 196.075958 11.819 197.060043 87.013 197.081268 6.02 198.067841 100.0 208.052017 11.32 210.067795 7.884 211.039734 16.107 212.046799 9.565 216.951904 12.809 219.938553 13.397 224.07135 44.466 225.054749 11.777 225.079239 42.154999 226.063644 7.917 232.94632 12.626 234.925827 8.038 254.058228 19.434999 259.957703 19.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010131328 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131328 SCANS=1604 104.049324 5.972 105.057205 8.246 117.05706 31.889 118.06498 7.425 132.020477 6.848 141.069916 9.795 149.713821 6.075 152.062164 7.223 160.015656 6.65 168.080765 6.955 169.065033 14.137 170.072723 15.386 173.529877 10.835 180.057068 11.494 181.065582 10.169 184.052185 64.589996 196.075958 11.819 197.060043 87.013 197.081268 6.02 198.067841 100.0 208.052017 11.32 210.067795 7.884 211.039734 16.107 212.046799 9.565 216.951904 12.809 219.938553 13.397 224.07135 44.466 225.054749 11.777 225.079269 42.154999 226.063644 7.917 232.94632 12.626 234.925827 8.038 259.957703 19.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010131329 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131329 SCANS=1605 173.51355 27.806 173.526047 68.875 173.532593 36.522999 225.079163 100.0 254.058228 92.509003 END IONS BEGIN IONS TITLE=CCMSLIB00010131331 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131331 SCANS=1607 104.049324 5.972 105.057205 8.246 117.05706 31.889 118.06498 7.425 132.020477 6.848 141.069916 9.795 152.062164 7.223 160.015656 6.65 168.080765 6.955 169.065033 14.137 170.072723 15.386 173.529877 10.835 180.057068 11.494 181.065582 10.169 184.052185 64.589996 196.075958 11.819 197.060043 87.013 197.081268 6.02 198.067841 100.0 208.052017 11.32 210.067795 7.884 211.039734 16.107 212.046799 9.565 216.951904 12.809 219.938553 13.397 224.07135 44.466 225.054749 11.777 225.079269 42.154999 226.063644 7.917 232.94632 12.626 234.925827 8.038 259.957703 19.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010131332 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131332 SCANS=1608 173.526047 68.875 225.079163 100.0 254.058228 92.509003 END IONS BEGIN IONS TITLE=CCMSLIB00010131333 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=MCE-DRUG NAME=sulfisoxazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010131333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131333 SCANS=1609 41.038677 0.592 42.033924 27.336 43.017982 1.287 44.013184 6.981 44.049564 27.586 44.979507 0.83 45.987297 2.95 46.995106 6.417 51.023003 1.154 53.038624 36.602001 54.033871 2.316 55.017914 21.087999 56.049534 0.561 58.065197 0.91 61.010754 3.15 62.018463 27.507999 63.022945 0.507 65.038612 93.685997 65.040802 1.001 66.033844 1.319 68.0495 16.517 70.065109 0.637 71.060394 16.795 72.044434 2.876 79.021492 0.702 80.049469 83.066002 80.051552 1.629 83.941048 0.575 85.076195 1.934 86.059929 2.391 92.042542 0.668 92.04599 0.361 92.049515 100.0 92.052292 1.465 96.044426 12.704 108.039986 0.328 108.044418 92.551003 108.047737 1.199 108.053528 0.716 110.060257 14.808 113.070915 71.448997 113.073257 0.32 113.078667 1.244 119.962738 1.056 120.055649 1.047 140.016357 0.897 149.715317 1.281 149.718018 0.47 156.011505 96.488998 161.955521 1.061 173.523712 0.778 178.958191 1.989 179.965897 3.51 189.950272 4.885 207.961121 14.153 268.076019 6.571 END IONS BEGIN IONS TITLE=CCMSLIB00010131334 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=MCE-DRUG NAME=sulfisoxazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010131334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131334 SCANS=1610 42.034031 3.864 43.018074 0.885 44.013302 1.016 44.049583 10.536 44.979542 0.86 45.987312 3.058 46.995136 6.651 55.018002 5.966 58.065239 0.806 61.010773 3.264 62.018459 28.509001 65.038742 29.832001 68.049538 8.436 71.06041 5.423 72.044571 0.937 79.021492 0.727 80.049713 5.308 85.0765 0.717 86.059929 2.478 92.042542 0.693 92.049599 52.080002 96.04451 4.275 108.044533 43.777 108.053528 0.742 110.060364 15.347 113.0709 74.049004 113.078667 1.289 119.962738 1.095 120.055664 1.085 140.016357 0.93 156.011505 100.0 161.955521 1.1 173.524338 0.807 178.958191 2.062 179.965958 3.638 189.950348 5.063 207.961212 14.668 268.076019 6.81 END IONS BEGIN IONS TITLE=CCMSLIB00010131335 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=MCE-DRUG NAME=sulfisoxazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010131335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131335 SCANS=1611 42.034031 7.419 43.018074 1.7 44.013302 1.952 44.049664 20.23 44.979542 1.651 45.98737 5.871 46.995182 12.771 55.018047 11.456 58.065239 1.547 61.010872 6.267 62.018661 51.847 65.03875 57.280998 68.049683 16.197001 71.060585 10.413 72.044571 1.799 79.021492 1.396 80.049713 10.192 85.0765 1.377 92.042542 1.33 92.049797 100.0 96.044785 8.209 108.044861 78.653999 110.060532 29.466999 113.071457 14.806 119.962738 2.102 120.055756 1.303 156.011948 1.584 173.524338 1.549 END IONS BEGIN IONS TITLE=CCMSLIB00010131336 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=MCE-DRUG NAME=sulfisoxazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010131336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131336 SCANS=1612 44.0494 4.914 45.987103 1.21 46.99493 2.307 55.017742 1.532 61.010479 1.616 62.018314 42.546001 65.038498 1.559 68.049278 5.122 71.060196 5.37 86.059959 2.555 92.049332 44.848999 96.044258 4.267 108.044312 65.331001 108.053528 1.107 110.059944 7.441 113.070877 100.0 113.078606 1.704 120.055603 1.62 156.011566 86.613998 178.95813 2.913 179.966003 3.308 189.950607 2.389 207.961426 7.444 END IONS BEGIN IONS TITLE=CCMSLIB00010131337 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=MCE-DRUG NAME=sulfisoxazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010131337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131337 SCANS=1613 44.049431 1.438 62.01836 14.126 68.049263 1.059 71.060265 1.199 86.059906 2.478 92.049385 11.416 96.044151 1.206 108.044312 18.219999 110.060013 1.549 113.070862 74.049004 113.078728 1.289 140.016357 0.93 156.011475 100.0 161.955521 1.1 178.958252 2.062 179.965927 3.638 189.950272 5.063 207.961136 14.668 268.076019 6.81 END IONS BEGIN IONS TITLE=CCMSLIB00010131343 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131343 SCANS=1619 41.038647 2.246 42.033901 6.538 43.017918 11.024 43.054279 1.938 47.688 0.754 50.015156 0.376 51.004139 4.307 51.022991 3.008 52.018234 11.224 53.038578 0.679 54.033875 9.186 55.029125 4.452 56.013123 1.684 57.013554 16.280001 58.028755 5.477 63.022949 3.787 67.029076 0.682 68.049477 3.114 69.033455 0.84 70.065094 82.745003 70.068665 1.053 71.049126 4.26 74.015083 0.393 75.004097 3.654 75.022995 0.529 77.013428 6.454 77.01973 3.122 77.038582 2.764 79.029068 19.936001 81.013519 7.029 81.044724 2.405 83.029175 1.54 86.023605 11.11 87.022942 0.405 88.07563 74.398003 88.080482 1.405 94.039917 0.83 95.024017 0.64 95.049171 2.829 96.036926 0.783 96.044327 0.776 97.039619 0.532 101.019753 17.818001 104.024315 7.118 105.044838 0.449 106.039978 35.792 107.02916 14.168 107.047806 3.887 108.055702 0.428 109.063416 0.604 112.050476 0.829 114.054977 25.319 118.039925 0.685 120.055679 0.664 121.0448 0.52 121.050896 3.114 121.063446 0.548 124.050514 1.521 126.046486 0.692 127.03537 100.0 127.037582 1.217 127.040184 0.695 127.042564 0.433 127.054184 0.777 131.035263 0.928 133.050873 57.199001 133.063522 0.559 134.058685 0.845 139.035522 1.436 141.051056 0.513 145.064789 1.349 146.052628 2.939 147.060501 6.487 148.061783 1.982 149.702362 0.443 149.705978 0.676 149.708969 0.449 149.711349 0.499 149.713058 1.258 149.716003 2.765 149.718781 1.019 149.720596 0.611 149.723938 0.539 149.728027 0.407 149.730057 0.485 151.035416 3.638 152.043243 3.176 155.060318 0.525 158.05867 0.468 159.066544 1.32 160.061752 42.909 161.045807 1.196 161.069672 1.156 163.055374 0.467 164.04335 0.634 165.051102 2.035 167.066788 78.347 167.074982 0.569 173.082321 12.071 173.52179 1.347 173.524292 1.493 173.526672 0.502 176.056778 1.854 187.085526 0.555 188.056778 37.341999 200.093094 3.044 228.08844 9.896 261.107574 1.455 287.110626 4.753 314.12149 35.709999 315.105408 1.148 315.128876 0.732 342.116241 27.209999 429.116913 0.91 429.184723 29.881001 429.253693 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010131344 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131344 SCANS=1620 43.017937 3.717 47.688 0.911 58.028767 3.017 68.049477 3.764 70.065094 100.0 70.068665 1.272 71.049126 4.573 86.023605 8.446 88.07563 89.913002 88.080482 1.697 114.054993 30.599001 121.050903 1.903 127.035316 24.198999 133.050751 9.02 139.035797 1.091 147.060562 6.026 148.061722 2.395 152.043365 1.2 160.061829 9.965 165.051071 2.203 167.066803 60.985001 173.08226 5.744 173.521835 1.628 173.524277 1.805 176.056778 2.24 188.056915 23.492001 200.093002 3.679 228.08844 11.959 261.107697 1.759 287.110565 5.745 314.121674 12.673 342.116241 32.883999 429.116913 1.1 429.184723 36.112 429.253693 0.873 END IONS BEGIN IONS TITLE=CCMSLIB00010131345 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131345 SCANS=1621 43.017895 3.717 58.028755 3.017 68.049461 3.764 70.065063 100.0 71.049088 4.573 86.023552 8.446 88.075615 55.338001 114.054909 14.434 121.050903 1.903 127.035278 24.198999 133.050751 9.02 139.035797 1.091 147.060516 6.026 148.06163 2.395 152.043365 1.2 160.061798 9.965 165.051071 2.203 167.066711 60.985001 173.08226 5.744 173.522125 1.621 176.056381 1.566 188.056793 23.492001 200.093002 3.679 228.088287 8.204 261.107697 1.759 287.110352 5.745 314.121368 11.67 342.115479 3.701 END IONS BEGIN IONS TITLE=CCMSLIB00010131346 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131346 SCANS=1622 47.688 2.524 70.064735 5.373 88.075233 40.952999 114.054543 5.739 173.521561 4.509 173.525024 4.997 342.115723 36.173 429.116913 3.047 429.184723 100.0 429.253693 2.418 END IONS BEGIN IONS TITLE=CCMSLIB00010131347 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131347 SCANS=1623 43.018009 2.324 58.028793 1.78 68.049522 1.743 70.065147 75.081001 70.068665 1.415 71.049171 3.726 86.023674 6.696 88.075706 100.0 88.080482 1.888 114.055069 34.032001 127.035629 3.088 147.06076 1.274 148.061874 1.422 160.062012 1.7 167.066986 35.794998 173.523392 1.713 176.057068 2.491 188.057068 20.879999 228.088531 13.301 287.111206 2.088 314.121948 14.095 342.116547 36.573002 END IONS BEGIN IONS TITLE=CCMSLIB00010131348 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131348 SCANS=1624 43.017895 3.717 58.028755 3.017 68.049461 3.764 70.065079 100.0 71.049088 4.573 86.023552 8.446 88.075623 55.338001 114.054893 14.434 121.050903 1.903 127.035286 24.198999 133.050751 9.02 139.035797 1.091 147.060516 6.026 148.06163 2.395 152.043365 1.2 160.061798 9.965 165.051071 2.203 167.066696 60.985001 173.08226 5.744 173.522125 1.621 176.056381 1.566 188.056793 23.492001 200.093002 3.679 228.088089 8.204 261.107697 1.759 287.110352 5.745 314.121246 11.67 342.115479 3.701 END IONS BEGIN IONS TITLE=CCMSLIB00010131349 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131349 SCANS=1625 70.064766 5.925 88.075241 47.688 114.054611 7.195 173.521561 5.654 342.115601 42.931999 429.184723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131350 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131350 SCANS=1626 43.018009 2.324 58.028793 1.78 68.049522 1.743 70.06517 75.081001 70.068665 1.415 71.049171 3.726 86.02372 6.696 88.075737 100.0 88.080482 1.888 114.055092 34.032001 127.035629 3.088 147.06076 1.274 148.061874 1.422 160.062012 1.7 167.067017 35.794998 173.523392 1.713 176.057068 2.491 188.057053 20.879999 228.088501 13.301 287.111206 2.088 314.121918 14.095 342.116425 36.573002 END IONS BEGIN IONS TITLE=CCMSLIB00010131351 PEPMASS=452.193 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=MCE-DRUG NAME=doxazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1 INCHI=InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=RUZYUOTYCVRMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131351 SCANS=1627 44.049538 7.782 55.017807 10.786 63.022915 1.416 65.038628 0.484 70.065025 5.098 78.033844 1.067 79.029152 0.525 79.041641 0.656 79.053688 1.374 82.064819 1.669 84.080467 5.352 86.096107 7.644 87.099548 1.404 90.033813 2.84 91.041672 0.661 98.059891 19.679001 105.044746 3.028 106.028694 0.694 106.052536 2.586 107.04879 1.88 117.044792 0.501 124.075508 4.103 129.10202 2.62 131.060379 1.32 132.044586 0.752 132.068207 0.737 133.039642 6.151 133.076019 1.062 134.023483 0.755 134.060196 0.795 135.0439 7.844 135.055344 1.079 143.060364 1.11 147.031464 3.18 148.074326 2.404 149.699554 0.538 149.706573 0.894 149.712997 0.993 149.71611 3.474 149.718353 1.457 149.724792 0.653 150.054977 2.51 151.050385 0.548 156.055725 0.541 158.071457 0.728 159.05542 1.986 159.066727 0.698 160.050644 2.337 160.074432 0.916 161.034653 8.471 161.070999 2.666 163.039032 1.139 163.050293 0.632 168.055756 0.864 173.034805 0.55 173.082382 1.906 173.522171 1.884 173.52504 2.084 174.090103 8.033 175.061554 1.273 176.069443 0.936 176.08194 0.521 177.06601 6.444 177.077255 3.748 178.061203 0.83 184.074402 0.713 185.082352 5.604 186.06633 1.566 186.090073 3.328 187.050339 3.469 188.045593 6.001 189.065964 5.985 190.061081 0.705 201.077271 1.321 202.085083 3.212 203.056503 1.613 203.081589 0.78 203.092896 15.634 204.076965 6.625 205.072235 22.266001 205.097397 0.95 206.05629 1.422 206.080078 5.863 214.061295 2.059 217.072189 0.87 220.095825 2.518 221.103561 30.027 222.087708 0.899 229.072327 3.346 231.087936 71.388 232.09581 17.091 233.103699 7.895 245.103699 3.944 247.119186 100.0 247.134094 0.629 257.103455 0.931 274.130737 1.184 288.146637 2.81 290.161591 35.995998 301.130341 1.29 310.130615 2.545 326.162079 2.635 328.1409 2.715 344.172119 53.707001 452.192993 28.906 END IONS BEGIN IONS TITLE=CCMSLIB00010131352 PEPMASS=452.193 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=MCE-DRUG NAME=doxazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1 INCHI=InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=RUZYUOTYCVRMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131352 SCANS=1628 44.049385 3.87 55.017628 6.93 70.064896 4.739 79.053688 2.325 82.064819 2.823 84.080467 9.054 86.096107 12.932 87.099548 2.376 98.059753 33.292 107.04879 3.18 124.075508 6.941 129.10202 4.433 135.0439 13.269 163.039032 1.926 173.522064 3.046 173.525009 3.042 203.09259 3.956 205.073227 2.92 206.08049 3.181 220.095947 4.259 221.103699 24.914 231.088165 16.836 232.095932 13.425 233.103683 13.357 245.103775 6.672 247.119339 100.0 274.130737 2.003 288.146637 4.754 290.16217 22.895 301.130341 2.182 310.130615 4.306 326.162079 4.457 328.1409 4.592 344.172729 62.884998 452.192993 48.901001 END IONS BEGIN IONS TITLE=CCMSLIB00010131353 PEPMASS=452.193 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=MCE-DRUG NAME=doxazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1 INCHI=InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=RUZYUOTYCVRMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131353 SCANS=1629 44.049385 3.87 55.017628 6.93 70.064896 4.739 79.053688 2.325 82.064819 2.823 84.080414 9.054 86.096062 8.73 98.059708 33.292 107.04879 3.18 124.075394 6.941 129.102036 4.004 135.043808 13.269 163.039032 1.926 173.522064 3.046 203.09259 3.956 205.073227 2.92 206.080093 3.181 220.095703 4.259 221.103638 24.914 231.088196 16.836 232.095901 13.425 233.103592 13.357 245.103775 6.672 247.119202 100.0 274.130737 2.003 288.146759 4.754 290.161835 20.99 301.131592 2.182 310.130615 4.306 326.161926 4.457 328.1409 4.592 344.17218 14.719 END IONS BEGIN IONS TITLE=CCMSLIB00010131354 PEPMASS=452.193 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=MCE-DRUG NAME=doxazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1 INCHI=InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=RUZYUOTYCVRMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131354 SCANS=1630 86.096016 26.445999 87.099525 4.381 129.101685 4.5 173.525009 6.22 452.192657 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131355 PEPMASS=452.193 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=MCE-DRUG NAME=doxazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1 INCHI=InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=RUZYUOTYCVRMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131355 SCANS=1631 84.080559 9.433 86.09626 15.758 87.099571 3.778 98.059883 20.077 124.075798 4.171 129.102173 7.049 135.044052 12.089 206.081116 3.299 220.096375 3.828 221.103867 16.893 231.087921 4.072 232.096069 5.115 233.103882 10.136 247.119583 90.183998 288.146454 5.975 290.162476 36.408001 301.129028 3.261 326.162231 6.685 344.172852 100.0 452.195312 11.572 END IONS BEGIN IONS TITLE=CCMSLIB00010131356 PEPMASS=237.08 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=MCE-DRUG NAME=Thiacetazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 INCHI=InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ INCHIAUX=SRVJKTDHMYAMHA-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131356 SCANS=1632 43.017933 16.702 43.029049 1.399 51.023018 1.356 53.03867 0.602 59.990208 0.791 61.010544 2.49 62.018528 0.408 65.038597 68.487 65.040657 0.772 65.044479 0.789 66.033836 0.59 66.046432 3.574 75.000992 1.776 75.022964 1.504 77.016724 1.371 77.038612 3.057 78.033852 0.89 79.05423 2.514 80.049522 0.465 91.041679 0.504 92.049515 28.396 93.033501 8.137 93.057335 7.025 94.065125 16.732 95.049179 4.498 102.033897 1.636 105.044769 0.711 106.065163 2.153 110.060081 2.843 111.044128 0.87 118.052643 1.687 119.060455 100.0 119.062531 0.948 119.06543 0.85 120.044479 10.383 120.068283 62.535 120.070374 0.428 121.039734 0.906 121.07608 17.934 122.060097 7.566 124.021721 0.799 130.040009 1.96 133.052292 0.451 134.060135 35.734001 134.062439 0.348 134.071335 0.631 135.067963 3.2 136.075699 1.791 149.714249 0.852 149.716568 1.161 152.070801 0.459 161.017197 0.603 161.071136 51.84 161.08194 0.499 162.066437 0.985 162.079056 30.041 163.086884 15.406 166.032394 1.392 173.522461 0.952 173.526062 0.428 176.082275 1.061 176.972198 2.578 178.043839 2.845 178.098053 2.226 179.027603 1.088 193.043091 0.845 220.054565 39.0 236.976959 1.018 237.057983 0.784 237.061722 0.939 237.081146 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010131357 PEPMASS=237.08 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=MCE-DRUG NAME=Thiacetazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 INCHI=InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ INCHIAUX=SRVJKTDHMYAMHA-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131357 SCANS=1633 43.017807 5.987 43.029049 3.124 59.990208 1.766 61.010544 5.56 65.038452 93.081001 65.044479 1.762 75.000992 3.966 77.016724 3.061 79.054115 3.918 92.049377 12.608 93.033348 14.712 93.057129 7.031 94.06501 24.223 95.049057 5.852 106.06501 4.278 110.059944 4.85 118.052498 1.896 119.060394 67.674004 120.044426 9.554 120.068245 90.525002 121.07605 33.34 122.060036 7.192 124.021721 1.785 134.060074 30.471001 135.067932 5.283 136.075699 4.0 161.071198 100.0 162.079056 67.084999 163.086929 29.541 166.032394 3.109 173.522461 2.126 176.082275 2.369 176.972198 5.757 178.043839 6.354 178.098053 4.971 179.027603 2.43 193.043091 1.888 220.054565 87.092003 236.976959 2.274 237.057983 1.751 237.061722 2.097 237.081146 10.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131358 PEPMASS=237.08 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=MCE-DRUG NAME=Thiacetazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 INCHI=InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ INCHIAUX=SRVJKTDHMYAMHA-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131358 SCANS=1634 43.017807 6.432 43.029049 3.356 59.990208 1.897 61.010555 5.973 65.038452 100.0 65.044479 1.893 75.000961 4.261 79.054115 4.21 92.049377 13.545 93.033356 15.806 93.057129 7.553 94.06501 26.023001 95.049057 6.287 106.06501 4.596 110.059944 5.211 118.052498 2.037 119.060379 72.705002 120.044388 4.91 120.068207 56.032001 121.076019 35.818001 122.05999 4.399 134.060043 14.212 135.067917 4.06 161.071045 2.371 END IONS BEGIN IONS TITLE=CCMSLIB00010131359 PEPMASS=237.08 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=MCE-DRUG NAME=Thiacetazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 INCHI=InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ INCHIAUX=SRVJKTDHMYAMHA-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131359 SCANS=1635 61.010525 3.858 65.03846 6.407 75.001038 2.837 77.016617 3.382 93.033318 5.001 119.060364 24.503 120.044426 10.554 120.068207 100.0 121.076042 13.799 122.060036 7.945 124.021721 1.971 134.060104 33.66 135.067932 5.835 136.075455 2.768 161.071182 95.128998 162.079025 50.334 163.086868 27.188999 166.032608 2.067 176.972839 6.19 178.043823 7.019 178.098022 2.587 179.027771 2.685 220.054886 18.642 237.061722 2.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131360 PEPMASS=237.08 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=MCE-DRUG NAME=Thiacetazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 INCHI=InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ INCHIAUX=SRVJKTDHMYAMHA-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131360 SCANS=1636 77.016922 1.698 119.060669 4.983 120.04451 1.598 120.068436 30.974001 121.076469 2.363 122.060104 1.97 134.060028 4.768 135.067932 1.7 136.075851 4.0 161.071228 100.0 162.079071 67.084999 163.08699 29.541 166.032257 3.109 173.522461 2.126 176.082275 2.369 176.971573 5.757 178.043854 4.484 178.098068 4.971 179.027374 1.913 193.043091 1.888 220.054504 87.092003 236.976959 2.274 237.057983 1.751 237.081146 10.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131361 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131361 SCANS=1637 41.038681 3.473 56.049522 1.461 57.069862 100.0 68.049469 3.371 69.05732 3.573 70.065155 1.755 80.049454 4.478 82.065056 7.275 83.072922 5.01 91.054169 25.823 94.065186 1.868 96.080711 4.976 98.096443 2.228 105.069916 5.091 111.104301 3.246 115.054291 1.502 117.069847 3.117 119.085541 2.191 120.080727 2.136 122.09639 3.005 124.112183 8.758 128.062119 2.089 129.06987 12.733 131.085526 9.34 132.093369 1.942 141.070084 1.354 143.08551 2.046 146.109055 1.868 147.116852 8.733 149.701584 1.929 149.708664 3.373 149.71254 1.971 149.716049 12.152 149.722305 3.678 149.729599 1.95 155.085495 3.445 161.095917 3.797 167.085678 3.577 173.519638 4.723 173.522842 5.516 173.526917 5.59 173.530167 4.285 187.1483 1.883 191.085541 2.179 203.085632 2.216 203.143356 2.966 204.093628 3.301 205.101624 1.939 216.093628 2.711 218.109146 1.502 219.117081 1.779 230.190643 3.112 250.159592 2.137 262.159607 6.088 268.206329 4.402 288.175171 1.818 436.300995 21.389 454.310913 35.18 472.321747 89.150002 END IONS BEGIN IONS TITLE=CCMSLIB00010131362 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131362 SCANS=1638 57.069736 97.541 82.064873 5.176 91.053986 13.232 96.080574 3.583 117.069809 3.275 129.069794 14.283 131.08548 10.477 147.116882 7.974 161.095779 4.259 173.519638 5.298 173.523453 5.542 173.527313 6.27 173.530167 4.806 203.143387 3.327 262.160217 4.251 436.301819 23.992001 454.311249 39.462002 472.321747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131363 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131363 SCANS=1639 57.069736 100.0 82.064873 5.307 91.053986 13.565 96.080574 3.674 117.069809 3.358 129.069794 14.643 131.08548 10.741 147.116882 8.175 161.095779 4.367 173.522797 5.336 173.527313 6.428 203.143387 3.411 262.160217 4.358 END IONS BEGIN IONS TITLE=CCMSLIB00010131364 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131364 SCANS=1640 57.069729 45.792 173.524078 23.098 173.530167 20.034 436.302094 100.0 454.312347 62.174999 472.32254 21.555 END IONS BEGIN IONS TITLE=CCMSLIB00010131365 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131365 SCANS=1641 173.519638 5.298 436.301422 14.481 454.310822 39.462002 472.321716 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131366 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131366 SCANS=1642 57.069729 100.0 82.06488 5.307 91.053932 13.565 96.080574 3.674 117.069809 3.358 129.069824 14.643 131.085419 10.741 147.116867 8.175 161.095703 4.367 173.527313 6.428 262.160736 4.358 END IONS BEGIN IONS TITLE=CCMSLIB00010131367 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131367 SCANS=1643 57.069679 45.792 173.524078 23.098 436.301971 100.0 454.312469 62.174999 472.321136 21.555 END IONS BEGIN IONS TITLE=CCMSLIB00010131368 PEPMASS=472.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=terfenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131368 SCANS=1644 436.301422 14.481 454.310913 39.462002 472.321472 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131369 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131369 SCANS=1645 41.026096 0.167 42.033916 3.261 43.029163 8.6 43.04174 0.361 43.768333 0.216 52.018246 2.49 53.013489 0.248 53.02607 0.255 53.997486 0.143 54.03389 7.651 55.029144 0.771 64.018227 0.101 65.013451 1.032 65.026016 0.171 66.021278 3.664 67.029091 1.19 68.024353 0.299 69.044762 0.118 77.013428 0.246 77.038597 0.303 79.029099 12.326 79.031158 0.151 79.05423 0.119 80.024338 11.037 80.026466 0.203 80.036919 0.354 81.044739 0.749 87.022995 0.108 91.016563 0.331 92.024361 0.336 92.036957 0.193 92.049454 0.102 94.040016 0.919 94.065117 0.288 95.035164 0.1 95.049164 0.489 97.039803 0.103 98.058769 0.099 104.024353 1.143 105.03331 1.249 105.044785 0.14 106.035797 0.139 106.040016 24.313999 106.04274 0.228 106.044197 0.209 107.035255 0.533 107.047836 0.475 108.043106 0.225 108.055672 1.078 110.058739 0.103 112.05069 0.109 114.033867 0.096 121.050919 11.714 121.053612 0.123 121.056152 0.121 122.046143 0.199 123.066544 0.143 124.050606 3.212 129.044876 0.15 131.035294 0.928 132.043106 0.194 132.055603 0.178 133.044952 0.165 133.050934 36.570999 133.053391 0.372 133.057053 0.324 134.046204 1.163 134.058762 0.705 135.04393 0.097 135.05397 0.206 135.066574 0.19 142.052582 0.33 146.046188 0.472 148.061844 10.362 149.038544 0.122 149.069824 0.189 149.70787 0.475 149.713638 0.221 149.715851 0.616 149.724945 0.388 150.046463 0.182 150.07753 0.284 151.061447 0.119 155.048813 0.486 156.055573 0.766 158.046295 0.96 158.071167 0.237 159.054123 0.671 160.061951 0.396 161.038635 0.209 163.054306 0.151 164.049637 0.326 165.070099 0.206 173.516159 0.272 173.518494 0.284 173.521454 0.415 173.524033 0.403 173.526474 0.213 174.077545 0.121 175.041946 0.136 175.061142 0.238 175.063934 0.714 175.072891 100.0 175.080597 0.689 175.084488 0.433 175.089264 0.113 176.080734 5.964 177.057571 0.333 177.088593 1.321 178.065292 0.246 180.080963 0.34 181.05101 0.245 182.059158 0.098 183.06662 1.143 190.065308 0.431 191.06041 0.193 191.073151 0.212 192.068268 0.145 192.080933 0.199 193.07608 0.236 198.077682 0.147 199.085617 0.169 200.093201 1.025 205.076248 1.435 207.091827 0.188 211.08551 0.134 215.060806 0.132 216.068512 0.26 217.063843 0.266 217.076462 0.542 218.071564 0.231 218.084061 0.421 219.079514 0.097 231.079514 0.158 232.087311 0.547 233.095306 0.178 234.10289 0.453 235.098328 0.861 236.105942 0.13 244.074615 0.312 257.082611 0.147 258.090302 0.34 259.098114 1.119 260.093048 0.121 261.101135 0.26 261.113464 0.126 262.097565 0.245 263.105621 0.213 264.112305 0.261 274.108948 0.111 275.117096 0.265 276.124908 2.08 280.108307 0.226 287.093109 2.136 287.096954 0.179 303.135406 0.26 304.119995 5.11 305.103607 1.162 321.146027 0.272 322.130219 5.18 331.13028 0.407 349.141205 3.064 478.184937 1.94 END IONS BEGIN IONS TITLE=CCMSLIB00010131370 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131370 SCANS=1646 105.03318 2.564 133.050583 1.837 149.70787 1.894 149.724945 1.545 155.048813 1.935 173.516159 1.083 173.518494 1.13 173.520691 1.656 175.072876 100.0 176.080765 9.419 177.088638 1.95 183.066055 0.704 200.093277 1.353 235.099182 1.112 259.099213 1.452 263.105621 0.849 264.112305 1.042 276.125397 4.094 287.096954 0.714 304.120575 8.302 322.131256 3.185 331.13028 1.624 349.141846 6.532 478.184937 7.733 END IONS BEGIN IONS TITLE=CCMSLIB00010131371 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131371 SCANS=1647 105.033211 2.564 133.050583 1.837 155.048752 0.935 173.519226 1.13 173.521469 1.656 175.072876 100.0 176.080765 9.419 177.088577 1.95 183.066055 0.704 200.093277 1.353 235.099182 1.112 259.099213 1.452 263.105621 0.849 264.112305 1.042 276.125336 4.094 287.096954 0.714 304.120544 3.01 322.131012 1.938 END IONS BEGIN IONS TITLE=CCMSLIB00010131372 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131372 SCANS=1648 149.70787 24.492001 149.724945 19.985001 173.517746 14.392 349.141571 24.549 478.184937 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131373 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131373 SCANS=1649 105.033081 0.937 155.048843 2.395 173.516159 1.341 173.519699 1.632 175.072891 100.0 176.080795 5.803 177.088699 2.061 276.125488 2.191 304.120575 10.274 322.131439 3.942 331.13028 2.009 349.141907 8.084 END IONS BEGIN IONS TITLE=CCMSLIB00010131374 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131374 SCANS=1650 105.033249 2.564 133.050583 1.837 155.048752 0.935 173.519226 1.13 175.072845 100.0 176.080765 9.419 177.08844 1.95 183.066055 0.704 200.093277 1.353 235.099182 1.112 259.099213 1.452 263.105621 0.849 264.112305 1.042 276.12558 4.094 287.096954 0.714 304.12027 3.01 322.13092 1.938 END IONS BEGIN IONS TITLE=CCMSLIB00010131375 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131375 SCANS=1651 149.70787 56.334999 149.724945 45.969002 173.517181 28.073999 349.142029 25.042 478.185303 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131376 PEPMASS=478.183 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=MCE-DRUG NAME=Pralatrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 INCHIAUX=OGSBUKJUDHAQEA-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131376 SCANS=1652 105.033081 0.937 155.048843 2.395 173.519699 1.632 175.072906 100.0 176.080765 5.803 177.088699 2.061 276.125732 2.191 304.120544 10.274 322.132019 3.942 331.13028 2.009 349.141998 8.084 END IONS BEGIN IONS TITLE=CCMSLIB00010131377 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=MCE-DRUG NAME=amantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10? INCHIAUX=DKNWSYNQZKUICI-URIMCQPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131377 SCANS=1653 41.038696 1.935 42.033962 0.067 43.054363 0.102 50.015182 0.349 51.022999 8.666 52.030823 0.213 53.013588 0.033 53.038662 2.498 55.017952 0.056 55.054291 5.806 57.069916 0.149 63.02298 0.281 63.997879 0.07 65.038612 4.505 66.046516 0.144 67.05423 8.925 67.057251 0.092 69.069885 2.035 74.059769 0.086 77.03862 9.141 77.041199 0.085 78.046448 0.558 79.021027 0.144 79.048401 0.036 79.054237 23.570999 79.056351 0.335 79.059128 0.241 79.062416 0.145 79.064674 0.107 80.049332 0.193 81.033607 0.043 81.069901 9.244 81.072136 0.139 91.054276 11.545 91.056953 0.163 91.061012 0.058 92.062103 0.254 93.066513 0.079 93.069916 23.796 93.072624 0.276 93.076012 0.167 93.080353 0.151 93.083496 0.112 94.077721 0.389 95.04921 13.816 95.052071 0.188 102.046349 0.042 103.054291 0.086 105.044838 1.807 105.069946 1.442 106.077774 0.032 107.049187 0.086 107.085579 11.695 107.089394 0.119 107.092636 0.133 109.064857 1.54 118.065224 0.093 119.060547 0.089 119.085678 0.074 133.101334 0.298 135.092377 0.388 135.098328 0.046 135.102295 0.078 135.105576 0.177 135.110794 0.437 135.116898 100.0 135.119247 1.17 135.122925 0.793 135.126648 0.543 135.129929 0.08 135.133743 0.099 135.135925 0.517 135.13858 0.053 135.141052 0.511 135.1483 0.218 135.155075 0.097 152.106445 0.122 152.114288 0.2 152.120514 0.146 152.1436 36.061001 152.166718 0.247 152.172379 0.283 152.180679 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010131378 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=MCE-DRUG NAME=amantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10? INCHIAUX=DKNWSYNQZKUICI-URIMCQPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131378 SCANS=1654 41.038639 0.236 53.038563 0.297 55.054184 2.502 57.069805 0.132 63.997879 0.106 65.03849 0.172 67.054115 5.99 67.058144 0.137 69.069756 1.248 74.059769 0.13 77.038574 0.249 79.021027 0.217 79.054123 15.795 79.059265 0.363 79.062416 0.219 79.064674 0.161 80.049332 0.291 81.069748 5.1 91.054146 2.497 91.061012 0.087 93.069786 18.301001 93.076286 0.252 93.080353 0.227 93.083496 0.169 94.077515 0.178 95.049034 2.386 105.044678 0.357 105.069855 0.539 107.085495 10.652 107.09304 0.201 109.064766 0.327 133.101273 0.245 135.092377 0.585 135.116898 100.0 135.126724 0.818 135.135925 0.778 135.141052 0.77 135.148178 0.328 135.155075 0.145 152.106445 0.184 152.114288 0.301 152.120514 0.219 152.1436 54.286999 152.166718 0.372 152.172379 0.426 152.180679 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010131379 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=MCE-DRUG NAME=amantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10? INCHIAUX=DKNWSYNQZKUICI-URIMCQPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131379 SCANS=1655 41.038639 0.509 53.038563 0.641 55.054176 5.393 57.069805 0.284 63.997879 0.227 65.03849 0.371 67.054115 12.911 67.058144 0.294 69.069756 2.69 77.038574 0.538 79.054115 34.043999 79.059265 0.783 79.062416 0.472 79.064674 0.347 80.049385 0.493 81.069748 10.992 91.054146 5.382 91.061012 0.187 93.069786 39.445999 93.076286 0.543 93.080353 0.489 93.083496 0.365 94.077515 0.384 95.049034 5.142 105.044678 0.77 105.069855 1.163 107.085487 22.959999 107.09304 0.432 109.064766 0.705 133.101273 0.528 135.116898 100.0 135.126724 1.763 135.140976 0.825 135.148621 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010131380 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=MCE-DRUG NAME=amantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10? INCHIAUX=DKNWSYNQZKUICI-URIMCQPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131380 SCANS=1656 55.054192 0.246 67.054176 0.141 74.059769 0.13 79.021019 0.217 79.054283 0.548 80.049324 0.291 81.069756 0.1 93.069809 0.579 107.085648 0.568 135.092392 0.585 135.116882 100.0 135.135925 0.778 135.141098 0.77 135.148041 0.328 135.155075 0.145 152.143631 19.285999 152.172363 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010131381 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=MCE-DRUG NAME=amantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10? INCHIAUX=DKNWSYNQZKUICI-URIMCQPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131381 SCANS=1657 55.05434 0.186 79.021042 0.32 80.049286 0.41 93.070091 0.155 135.092361 0.519 135.116913 100.0 135.141037 0.834 135.148087 0.254 152.106445 0.273 152.114288 0.446 152.120514 0.325 152.1436 80.481003 152.166718 0.552 152.172394 0.632 152.180679 0.212 END IONS BEGIN IONS TITLE=CCMSLIB00010131382 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131382 SCANS=1658 41.038692 2.396 42.033764 0.176 44.049423 5.756 44.051727 0.139 50.015194 0.536 51.02301 4.772 53.002296 0.062 53.038696 0.054 54.010094 0.086 55.017921 0.068 58.529892 0.077 58.532829 0.109 62.01516 0.602 63.022976 4.872 64.030838 0.047 65.03141 0.034 65.035156 0.061 65.038605 42.945 65.040764 0.283 65.043083 0.038 65.045227 0.044 75.023018 0.057 89.038643 0.151 90.046562 0.073 91.044662 0.059 91.046913 0.196 91.050575 0.151 91.054207 100.0 91.056786 1.673 91.060135 0.664 91.064362 0.635 91.067307 0.44 91.07148 0.203 91.113953 0.032 92.05751 0.104 130.065247 0.182 143.07312 0.184 144.080872 0.039 149.714996 0.155 149.717758 0.092 156.08078 0.174 157.088837 0.184 170.09642 0.043 173.522339 0.07 173.525436 0.075 218.09729 0.2 219.105255 0.127 220.112671 0.093 232.112854 0.035 233.120285 0.067 234.056992 0.122 234.072693 0.331 234.084824 0.279 234.107803 0.753 234.110382 0.114 234.114059 0.271 234.11731 0.304 234.128189 49.937 234.139282 0.188 234.141998 0.338 234.146194 0.12 234.153885 0.044 234.172302 0.241 234.183548 0.265 234.199295 0.117 248.143845 0.752 277.169861 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010131383 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131383 SCANS=1659 42.033764 0.365 44.049423 11.965 44.051727 0.289 58.529892 0.16 58.533531 0.196 65.038483 1.405 91.04686 0.407 91.054092 100.0 91.06028 1.381 91.064331 1.32 91.067245 0.915 91.07148 0.422 92.05751 0.216 130.065247 0.378 143.07312 0.382 156.080536 0.299 157.089142 0.191 218.097427 0.416 219.105255 0.264 220.112671 0.194 234.056992 0.253 234.072693 0.689 234.084824 0.579 234.107925 1.565 234.128235 93.871002 234.172302 0.501 234.183548 0.552 234.199295 0.243 248.14389 1.564 277.169861 3.562 END IONS BEGIN IONS TITLE=CCMSLIB00010131384 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131384 SCANS=1660 42.033817 0.365 44.049454 11.965 44.051727 0.289 65.038483 1.405 91.04686 0.407 91.054092 100.0 91.06028 1.381 91.064331 1.32 91.067245 0.915 91.07148 0.422 92.05751 0.216 130.065247 0.378 143.07312 0.382 156.080536 0.299 157.089142 0.191 218.097427 0.416 219.105255 0.264 234.128433 0.42 END IONS BEGIN IONS TITLE=CCMSLIB00010131385 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131385 SCANS=1661 44.049412 1.862 58.529892 0.17 58.533638 0.209 91.054466 2.25 220.112961 0.156 234.057175 0.269 234.072693 0.734 234.085449 0.617 234.107925 1.667 234.128342 100.0 234.17244 0.44 234.183578 0.582 234.198898 0.146 248.144012 1.666 277.170319 3.794 END IONS BEGIN IONS TITLE=CCMSLIB00010131386 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131386 SCANS=1662 42.033642 0.208 44.049324 4.091 58.533409 0.215 91.054024 8.146 220.112457 0.245 234.056671 0.194 234.072693 0.661 234.083847 0.464 234.128098 100.0 234.17218 0.633 234.183517 0.697 234.199524 0.308 248.143738 1.72 277.167786 0.97 END IONS BEGIN IONS TITLE=CCMSLIB00010131387 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131387 SCANS=1663 42.03384 0.365 44.049461 11.965 44.051746 0.289 44.052895 0.273 65.038498 1.405 91.04686 0.407 91.054108 100.0 91.060143 1.381 91.064346 1.32 91.067253 0.915 91.07148 0.422 92.05751 0.216 130.065292 0.378 143.073151 0.382 156.080719 0.299 157.089142 0.191 218.097717 0.416 219.10527 0.264 234.128372 0.42 END IONS BEGIN IONS TITLE=CCMSLIB00010131388 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131388 SCANS=1664 44.04945 1.862 58.529892 0.17 58.533638 0.209 91.054512 2.25 220.112961 0.156 234.057175 0.269 234.072769 0.734 234.085724 0.617 234.107925 1.667 234.128448 100.0 234.172577 0.44 234.183701 0.582 248.144196 1.666 277.170532 3.794 END IONS BEGIN IONS TITLE=CCMSLIB00010131389 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1c(cccc1)n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131389 SCANS=1665 42.033642 0.208 44.049328 4.091 58.533409 0.215 91.054039 8.146 220.112457 0.245 234.056671 0.194 234.072723 0.661 234.08371 0.464 234.128082 100.0 234.172089 0.633 234.183395 0.697 234.199524 0.308 248.143723 1.72 277.168427 0.97 END IONS BEGIN IONS TITLE=CCMSLIB00010131390 PEPMASS=285.233 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=MCE-DRUG NAME=Iprindole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131390 SCANS=1666 41.038734 0.608 53.038677 0.707 55.054272 28.172001 58.064999 10.483 65.038605 2.403 67.054245 1.165 69.069885 2.468 77.038666 0.434 79.021103 0.763 79.05426 1.406 81.069962 0.522 83.085541 1.522 86.096184 6.097 89.038597 2.551 90.046455 2.317 91.054291 7.537 93.069946 0.724 95.049202 0.595 95.085464 0.598 97.101196 1.664 103.054337 0.467 105.069984 0.562 106.065193 5.376 109.064919 0.358 115.054329 1.054 117.057388 5.366 118.062805 0.358 118.065186 16.091999 120.080841 3.614 128.062271 0.526 130.065201 6.95 131.073044 2.609 132.080841 15.964 134.096436 0.61 143.073105 2.052 144.080856 6.558 145.088776 1.301 146.096512 3.707 149.713226 0.361 149.715958 1.491 156.080978 1.687 157.088837 1.108 158.096634 1.885 160.112152 0.377 170.096756 1.996 172.112259 1.507 173.52121 0.369 173.524521 0.786 184.112442 0.381 186.127884 0.552 199.135483 0.482 212.143967 2.137 214.147125 0.594 214.150009 0.535 214.159378 100.0 214.171371 0.532 240.175293 0.992 285.233673 9.952 END IONS BEGIN IONS TITLE=CCMSLIB00010131391 PEPMASS=285.233 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=MCE-DRUG NAME=Iprindole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131391 SCANS=1667 55.054138 13.422 58.064999 29.51 79.021103 2.147 86.096184 17.164 106.065231 2.983 118.065109 9.34 120.080788 2.774 130.065094 4.546 132.08075 12.036 144.080826 6.914 146.096573 2.626 158.096802 3.584 170.096741 5.619 212.143967 6.016 214.159454 100.0 240.175293 2.794 285.233673 28.014 END IONS BEGIN IONS TITLE=CCMSLIB00010131392 PEPMASS=285.233 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=MCE-DRUG NAME=Iprindole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131392 SCANS=1668 55.054138 45.484001 58.065022 100.0 86.096245 58.165001 106.065231 10.11 118.065109 31.652 120.080788 9.401 130.065094 15.405 132.08075 40.785 144.080826 23.427999 146.096573 8.897 158.096802 12.147 170.096741 19.042 212.143967 20.385 214.159637 27.059999 END IONS BEGIN IONS TITLE=CCMSLIB00010131393 PEPMASS=285.233 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=MCE-DRUG NAME=Iprindole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131393 SCANS=1669 58.064865 5.274 86.096146 13.623 214.159409 100.0 240.175293 2.794 285.233673 3.885 END IONS BEGIN IONS TITLE=CCMSLIB00010131394 PEPMASS=285.233 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=MCE-DRUG NAME=Iprindole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131394 SCANS=1670 79.021103 3.025 86.096092 7.147 214.159515 100.0 285.233673 39.477001 END IONS BEGIN IONS TITLE=CCMSLIB00010131395 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131395 SCANS=1671 41.038666 0.967 43.017944 0.397 43.054214 0.283 44.049503 0.561 44.979427 2.659 50.01519 0.378 51.023006 10.472 52.030834 0.126 53.038658 1.944 55.01791 2.219 56.964714 0.322 57.057327 0.141 57.069824 0.408 62.015133 0.183 63.022972 1.874 65.038612 18.080999 65.040665 0.26 67.054237 3.827 69.033577 0.138 70.064972 0.344 70.995018 0.361 72.080704 8.269 72.08551 0.215 74.015182 0.136 75.023003 0.129 76.0308 0.146 77.038605 10.391 77.041267 0.137 78.046432 0.886 79.021057 0.274 79.05426 6.321 79.05632 0.094 81.033546 0.252 85.010651 0.328 88.075562 0.224 89.038612 0.668 91.05426 40.219002 91.057007 0.571 93.069962 0.225 95.049202 12.213 95.052757 0.143 98.01503 0.092 102.046463 0.397 103.054276 2.511 104.062103 1.903 105.033524 0.288 105.044807 1.711 105.070023 0.4 106.086098 0.438 107.049187 35.886002 107.052376 0.455 107.054802 0.126 109.010681 0.095 111.026321 9.052 114.016815 0.193 115.054306 2.612 117.069962 2.442 119.049255 0.358 119.085587 9.515 126.046478 0.482 127.054298 0.317 128.062134 2.832 129.069977 1.134 131.04924 8.901 132.057068 11.942 145.064941 1.672 146.07251 0.115 147.067596 0.1 147.073578 0.645 147.080521 100.0 147.083038 0.543 147.086548 0.702 147.08963 0.255 147.092117 0.362 147.107544 0.333 149.70137 0.117 149.708038 0.183 149.712189 0.123 149.715118 0.402 149.718674 0.209 149.721664 0.219 149.729034 0.144 155.060501 0.302 170.09996 5.508 173.519379 0.203 173.522995 0.244 173.526413 0.207 174.091568 0.115 218.154358 5.531 238.142746 0.28 316.17395 16.507 316.321991 1.506 END IONS BEGIN IONS TITLE=CCMSLIB00010131396 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131396 SCANS=1672 41.038578 0.778 43.054165 0.651 44.049473 1.292 44.979359 0.522 55.017796 0.835 56.964714 0.741 57.069824 0.939 67.054131 1.39 70.064972 0.792 72.080612 19.035 72.08551 0.494 79.021057 0.632 79.054146 1.118 88.075562 0.515 91.054108 22.212 95.049133 0.944 105.070053 0.432 106.086098 1.007 107.049072 17.871 111.026245 12.37 114.016815 0.444 117.069946 2.188 119.085541 19.801001 128.061966 0.814 129.069962 1.727 132.057022 9.117 145.064911 2.18 147.08049 100.0 147.092117 0.833 147.107544 0.766 170.09996 12.679 173.519379 0.467 173.52243 0.491 173.52681 0.477 218.154465 7.612 238.142746 0.645 316.17395 37.999001 316.321991 3.468 END IONS BEGIN IONS TITLE=CCMSLIB00010131397 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131397 SCANS=1673 41.038578 1.591 43.054165 1.332 44.049458 2.644 44.979359 1.069 55.017796 1.709 56.964714 1.517 57.069809 1.921 67.054131 2.844 70.064972 1.62 72.080627 21.648001 72.08551 1.011 79.054146 2.288 88.075523 1.043 91.054108 45.448002 95.049133 1.931 105.070053 0.885 107.049065 36.566002 111.026283 25.309 117.069946 4.478 119.085541 40.514999 128.061966 1.666 129.069962 3.534 132.057022 18.653999 145.064911 4.46 147.080566 100.0 173.519379 0.956 173.52243 1.004 END IONS BEGIN IONS TITLE=CCMSLIB00010131398 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131398 SCANS=1674 44.049519 0.449 57.069847 0.602 72.080643 19.035 79.021057 0.632 88.0756 0.515 91.054176 0.741 106.086098 1.007 107.04908 0.578 111.026253 11.598 114.016815 0.444 119.085495 1.916 147.080505 100.0 147.107544 0.766 170.100067 10.358 173.526566 0.423 218.154526 6.192 316.17395 5.929 316.32193 2.444 END IONS BEGIN IONS TITLE=CCMSLIB00010131399 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131399 SCANS=1675 72.080528 16.746 79.021049 1.177 111.026138 13.09 147.080338 100.0 147.092117 1.811 170.099854 27.569 173.527039 1.036 218.154404 16.549999 238.142746 1.403 316.17395 82.621002 316.322021 7.54 END IONS BEGIN IONS TITLE=CCMSLIB00010131400 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131400 SCANS=1676 41.038578 1.591 43.054165 1.332 44.049477 2.644 44.979359 1.069 55.017796 1.709 56.964714 1.517 57.069809 1.921 67.054131 2.844 70.064972 1.62 72.080643 21.648001 72.08551 1.011 79.054146 2.288 88.075523 1.043 91.054123 45.448002 95.049133 1.931 105.070053 0.885 107.04908 36.566002 111.026321 25.309 117.069977 4.478 119.085571 40.514999 128.061966 1.666 129.069916 3.534 132.057053 18.653999 145.064987 4.46 147.080582 100.0 173.52243 1.004 END IONS BEGIN IONS TITLE=CCMSLIB00010131401 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131401 SCANS=1677 44.049519 0.449 57.069847 0.602 72.080643 19.035 79.021057 0.632 88.0756 0.515 91.054176 0.741 106.086098 1.007 107.04908 0.578 111.026276 11.598 114.016815 0.444 119.085495 1.916 147.080505 100.0 147.107544 0.766 170.100052 10.358 218.15448 6.192 316.17392 5.929 316.32193 2.444 END IONS BEGIN IONS TITLE=CCMSLIB00010131402 PEPMASS=316.173 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=MCE-DRUG NAME=Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 INCHIAUX=KFQYTPMOWPVWEJ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131402 SCANS=1678 72.080551 16.746 79.021049 1.177 111.026146 13.09 147.080383 100.0 147.092117 1.811 170.099915 27.569 173.52771 0.986 218.15448 16.549999 238.142746 1.403 316.174042 82.621002 316.322021 7.54 END IONS BEGIN IONS TITLE=CCMSLIB00010131403 PEPMASS=418.234 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=MCE-DRUG NAME=cilazapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 INCHIAUX=HHHKFGXWKKUNCY-FHWLQOOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131403 SCANS=1679 41.038666 2.564 42.033932 0.359 43.017929 3.758 43.054329 2.608 44.049538 0.075 45.033569 0.785 52.775135 0.11 52.777611 0.225 53.038631 1.776 54.033886 0.097 55.017902 0.436 55.041718 0.448 55.054295 0.845 56.013126 0.142 56.049545 0.387 57.033543 0.449 67.054359 0.047 68.049469 4.599 69.033432 0.474 69.057358 0.169 70.028709 0.386 70.059769 0.15 70.065048 58.410999 70.067368 0.562 70.069633 0.668 70.071777 0.591 70.073898 0.286 71.049088 2.452 72.008026 0.163 73.028435 0.083 74.023682 0.187 78.033836 0.088 80.049454 0.172 81.033417 0.617 81.044701 0.047 81.069939 0.056 82.028763 0.118 82.065147 0.362 83.049164 0.095 83.060417 0.187 83.07296 1.556 84.080704 1.891 85.07605 0.108 94.065178 0.19 95.06044 0.1 96.044342 0.754 96.08078 0.266 97.028481 0.106 97.076027 3.42 98.060081 0.133 99.044022 0.809 100.075699 0.083 108.080803 0.1 109.076042 0.054 110.060104 0.061 110.096428 0.598 111.091759 0.229 111.104263 0.096 112.07576 0.066 114.054924 9.357 114.057213 0.135 114.059647 0.094 120.080856 0.11 122.096581 0.126 123.091675 0.483 128.070496 0.176 137.070999 1.401 137.107468 0.155 138.091476 0.199 139.123047 0.072 140.106995 1.065 141.10231 0.086 142.05014 0.064 143.081573 2.355 149.710876 0.302 149.713715 0.088 149.715988 0.227 154.086258 0.095 155.081665 0.059 165.102463 0.489 167.08168 0.06 169.097412 1.328 173.523712 0.189 183.076614 1.02 183.113083 1.174 211.060669 0.461 211.070221 0.309 211.082611 0.092 211.089386 0.148 211.092743 0.259 211.096054 0.691 211.098541 0.487 211.108078 100.0 211.117538 0.512 211.119766 0.687 211.123367 0.215 211.126785 0.107 211.129913 0.116 211.145859 0.432 211.155441 0.473 211.168518 0.195 418.235596 1.172 END IONS BEGIN IONS TITLE=CCMSLIB00010131404 PEPMASS=418.234 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=MCE-DRUG NAME=cilazapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 INCHIAUX=HHHKFGXWKKUNCY-FHWLQOOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131404 SCANS=1680 41.038517 0.219 43.017769 0.408 52.775135 0.161 52.778179 0.259 53.038437 0.222 68.049225 0.952 69.03315 0.214 70.028534 0.221 70.060112 0.221 70.064873 41.631001 70.069489 0.984 70.071777 0.87 70.073898 0.421 71.048904 1.264 81.033188 0.439 83.072739 0.181 84.080528 1.731 96.044197 0.589 97.075798 1.166 99.043846 0.57 110.096313 0.522 114.054756 9.333 123.091583 0.451 128.070328 0.229 137.070877 1.045 137.10733 0.168 138.091583 0.254 140.106949 1.258 143.081482 2.221 149.710876 0.445 165.102402 0.658 169.097366 1.811 173.523071 0.277 183.076569 1.501 183.113052 1.728 211.060669 0.678 211.070221 0.454 211.108154 100.0 211.145859 0.636 211.155441 0.697 211.168518 0.287 418.235596 1.725 END IONS BEGIN IONS TITLE=CCMSLIB00010131405 PEPMASS=418.234 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=MCE-DRUG NAME=cilazapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 INCHIAUX=HHHKFGXWKKUNCY-FHWLQOOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131405 SCANS=1681 41.038517 0.526 43.017769 0.98 53.038437 0.533 68.049225 2.286 69.03315 0.515 70.028534 0.53 70.060112 0.53 70.064873 100.0 70.069489 2.363 70.071777 2.089 70.073898 1.011 71.048904 3.035 81.033188 1.054 83.072739 0.435 84.080528 4.157 96.044197 1.415 97.075798 2.802 99.043846 1.369 110.096313 1.254 114.054756 22.417999 123.091583 1.083 128.070328 0.549 137.070877 2.511 137.10733 0.405 138.091583 0.611 140.106949 3.022 143.081482 5.334 165.102402 1.581 169.097366 4.35 173.523483 0.642 183.076569 3.606 183.113052 4.15 211.1082 68.321999 211.155304 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010131406 PEPMASS=418.234 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=MCE-DRUG NAME=cilazapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 INCHIAUX=HHHKFGXWKKUNCY-FHWLQOOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131406 SCANS=1682 52.778149 0.215 211.060638 0.747 211.070358 0.423 211.108185 100.0 211.145966 0.604 211.155365 0.691 418.235443 2.014 END IONS BEGIN IONS TITLE=CCMSLIB00010131407 PEPMASS=418.234 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=MCE-DRUG NAME=cilazapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 INCHIAUX=HHHKFGXWKKUNCY-FHWLQOOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131407 SCANS=1683 52.775135 0.161 52.778198 0.259 70.064964 0.208 149.710876 0.445 173.522659 0.277 211.060684 0.678 211.070114 0.454 211.108109 100.0 211.145782 0.636 211.155548 0.697 211.168518 0.287 418.236511 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010131408 PEPMASS=544.181 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=MCE-DRUG NAME=doxorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-TZSSRYMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131408 SCANS=1684 41.038673 4.062 42.03392 2.991 43.017921 1.79 43.054317 6.506 44.049541 12.78 45.033573 11.759 56.049599 0.404 57.033527 0.947 57.069916 0.724 58.065105 13.024 60.044357 8.596 65.038635 0.431 67.054192 3.907 68.049438 1.706 69.033363 11.106 71.04911 8.519 72.044296 20.584999 83.049072 0.787 84.080727 1.73 86.059952 57.937 86.063126 0.422 86.06562 1.075 91.054184 1.048 95.049049 5.006 105.033447 1.105 112.0756 3.936 113.05954 19.645 115.054321 0.756 118.041344 1.782 121.028397 1.247 121.064796 6.571 125.059715 0.638 129.033646 0.492 130.04126 0.414 130.086029 100.0 130.095856 1.641 130.103455 1.683 131.049088 2.008 133.028412 1.3 135.044113 11.05 145.028473 4.444 145.064713 0.417 148.096619 8.571 149.713272 0.72 149.716156 2.593 149.718307 0.516 155.049118 0.473 157.028687 0.951 163.038849 0.368 170.036224 0.414 172.015793 0.563 173.023941 0.817 173.517715 1.149 173.521988 1.456 173.524216 1.708 173.530182 1.379 186.031494 0.522 187.039001 0.404 189.070038 1.852 197.023956 0.44 198.031311 0.535 200.010651 0.949 202.0784 0.341 203.034805 1.478 203.085587 0.632 204.057251 1.483 205.064972 0.901 217.050354 1.47 217.065262 0.736 219.080994 0.634 223.075546 0.668 224.010681 0.709 226.026367 0.485 231.0811 1.23 232.052155 0.869 233.05986 0.489 234.06781 0.808 244.0522 0.521 245.059967 1.009 247.075989 1.375 257.060333 0.383 259.075775 1.398 261.055176 0.826 262.062927 1.271 272.047516 0.769 273.055298 1.098 275.071259 1.367 277.086792 1.025 287.07135 3.416 289.050201 1.13 290.058075 1.823 293.081696 1.7 301.049744 0.391 302.058716 0.882 303.066498 1.396 305.082184 1.353 306.053406 10.737 315.067139 1.524 317.045197 0.42 318.052673 0.936 321.076202 16.330999 329.0448 1.713 333.076447 1.788 346.048126 14.26 361.070984 11.561 379.081818 19.162001 379.137054 0.797 397.092438 23.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010131409 PEPMASS=544.181 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=MCE-DRUG NAME=doxorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-TZSSRYMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131409 SCANS=1685 43.054264 0.792 44.049446 3.833 45.033482 0.751 57.033508 0.753 57.069923 0.724 58.065044 13.024 60.044292 8.596 67.054131 2.399 68.049377 1.706 69.033302 11.106 71.049004 5.77 72.044212 20.584999 83.049049 0.787 84.080605 1.73 86.05986 57.937 86.06562 1.075 91.054108 1.048 95.048935 5.006 105.033318 1.105 112.075531 3.936 113.059486 19.645 121.064774 6.571 130.086014 100.0 130.095856 1.641 130.103455 1.683 131.049088 2.008 133.028381 1.3 135.044113 11.05 145.028488 4.444 148.096619 8.571 157.028809 0.951 173.023941 0.817 173.517715 1.149 173.530182 1.379 203.034805 1.478 217.050354 1.47 223.075546 0.668 231.081284 0.666 247.076431 1.375 259.075714 0.955 261.055542 0.826 275.071472 1.367 277.086792 1.025 287.071503 3.416 290.058197 1.823 293.081848 1.7 302.058716 0.882 303.06662 1.396 305.08252 1.353 306.053589 10.737 315.067963 1.524 321.076385 16.330999 333.076721 1.788 346.048645 14.26 361.071014 11.561 379.081818 19.162001 379.137054 0.797 397.092438 23.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010131410 PEPMASS=544.181 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=MCE-DRUG NAME=doxorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-TZSSRYMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131410 SCANS=1686 43.054264 1.367 44.049431 6.616 45.033482 1.297 57.033508 1.3 57.069923 1.249 58.065037 22.479 60.044289 14.837 67.054131 4.141 68.049377 2.945 69.033356 19.167999 71.049011 9.96 72.044243 35.529999 83.049049 1.358 84.080605 2.986 86.059906 100.0 86.06562 1.856 91.054108 1.809 95.049049 8.641 105.033318 1.907 112.075691 4.315 113.059669 10.146 121.064774 11.341 130.086365 7.051 131.049088 3.465 133.028381 2.244 135.044113 19.072001 145.028488 7.671 157.028809 1.641 173.023941 1.411 173.529541 2.38 203.034805 2.551 217.050354 2.537 223.075546 1.153 231.081284 1.15 247.076431 2.374 259.075714 1.649 261.055542 1.426 275.071472 2.359 277.086792 1.77 287.071503 5.897 290.058197 3.147 293.081848 2.935 302.058716 1.523 303.06662 2.409 305.08252 2.335 306.053589 18.532 315.067963 2.631 321.077087 19.01 333.076691 3.087 346.048645 24.613001 361.071777 3.412 END IONS BEGIN IONS TITLE=CCMSLIB00010131411 PEPMASS=544.181 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=MCE-DRUG NAME=doxorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-TZSSRYMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131411 SCANS=1687 69.033127 7.231 72.044022 6.042 86.059624 18.288 95.048668 3.254 112.075226 2.42 113.059296 17.304001 130.085846 100.0 130.096329 1.641 130.103455 1.683 148.096436 8.571 173.517715 1.149 321.075775 8.942 361.070648 3.974 379.081757 16.766001 397.092316 23.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010131412 PEPMASS=544.181 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=MCE-DRUG NAME=doxorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-TZSSRYMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131412 SCANS=1688 44.049484 1.594 58.065105 1.416 60.044334 1.364 69.033379 11.051 71.048965 0.984 72.044273 12.052 86.059914 34.291 95.048996 4.845 112.075615 4.462 113.059601 22.266001 130.086182 100.0 130.0952 1.322 148.096832 7.854 173.531082 1.127 321.076263 18.511 333.076752 1.069 361.071014 13.103 379.081848 21.719 379.137054 0.903 397.092712 10.131 END IONS BEGIN IONS TITLE=CCMSLIB00010131413 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131413 SCANS=1689 43.029163 4.559 51.022999 0.382 55.017933 0.35 64.018188 6.246 65.038582 5.296 66.033844 9.113 67.041618 0.491 68.024338 0.826 79.054214 1.063 81.044731 0.529 82.02874 2.005 91.029099 6.085 91.054253 7.673 93.044746 5.257 94.028778 0.356 94.052559 1.709 103.054222 1.627 105.069916 2.267 107.04911 1.045 107.060471 0.378 108.044388 0.45 109.064842 1.478 118.040001 0.468 119.049179 7.499 119.060387 1.031 120.05571 0.86 121.039673 19.864 122.047478 2.549 131.049194 2.662 132.055603 0.641 135.044067 0.798 135.055359 0.76 135.066635 0.522 136.050629 1.109 139.050354 1.253 140.058075 2.165 146.034958 23.173 147.04277 2.173 149.059845 0.948 149.715256 1.921 149.718094 0.593 150.053787 0.941 151.061523 0.752 160.050629 1.398 163.053406 0.764 163.061554 100.0 163.069489 0.361 164.064819 0.397 164.069382 5.174 165.053619 0.442 166.065247 0.484 173.517365 0.704 173.523453 1.387 173.526886 1.312 177.077286 2.648 211.086823 0.389 253.108704 1.004 264.077118 0.392 281.104095 1.265 299.114349 30.756001 END IONS BEGIN IONS TITLE=CCMSLIB00010131414 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131414 SCANS=1690 119.049156 4.979 121.039642 2.854 146.035126 2.689 163.061584 100.0 173.517365 0.772 173.527496 1.439 281.104095 1.387 299.114349 33.736 END IONS BEGIN IONS TITLE=CCMSLIB00010131415 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131415 SCANS=1691 119.049042 4.979 121.039642 2.854 146.035126 2.689 163.061584 100.0 173.517365 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010131416 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131416 SCANS=1692 119.049278 17.497 163.06163 97.738998 173.527496 5.566 281.104095 5.366 299.11441 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131418 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131418 SCANS=1694 41.038673 0.313 43.054291 0.279 46.968361 0.434 48.984001 1.528 50.015144 0.465 51.022961 0.671 54.01009 0.112 54.046436 0.158 55.017899 0.134 55.054188 0.208 56.013111 0.123 56.049397 0.374 57.987198 0.194 61.007282 0.175 62.015102 3.152 63.022923 13.196 64.030746 0.903 65.038589 2.818 66.046394 0.264 68.02565 0.308 68.049446 1.084 68.979332 0.164 69.987129 0.714 70.065048 3.257 72.983932 8.92 74.015053 0.217 74.999603 2.055 75.022903 0.246 78.033798 0.127 79.05423 0.17 82.065018 0.68 84.002777 0.781 84.08065 1.567 89.038544 27.318001 89.041031 0.35 90.046394 11.178 90.048943 0.116 94.994972 0.654 96.002815 0.575 96.044334 2.362 96.983963 0.325 97.010681 0.204 98.999596 14.816 99.003105 0.173 111.997665 0.756 125.006714 0.157 125.009827 0.531 125.015205 100.0 125.017494 1.626 125.020477 0.794 125.024483 1.156 125.03167 0.691 125.036545 0.61 125.042473 0.183 125.070915 0.207 127.008881 0.332 141.995712 2.131 149.71286 0.191 149.715637 0.61 149.71843 0.218 154.041656 1.164 173.51828 0.248 173.520981 0.338 173.523865 0.388 173.526154 0.258 173.53064 0.256 177.061127 0.258 183.149292 2.56 184.03421 0.142 197.164886 1.031 206.073944 0.215 207.081177 0.114 208.08902 0.301 212.119415 0.278 221.074768 0.373 222.082306 0.101 223.053802 0.803 225.093201 0.437 240.079849 0.303 251.09465 0.688 266.060059 0.241 268.075287 1.754 279.035339 0.868 280.042877 0.164 338.177612 0.247 353.164307 0.539 366.10379 4.829 392.083466 0.458 462.189453 0.162 479.188293 2.836 479.263641 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010131419 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131419 SCANS=1695 55.054188 0.301 56.049397 0.542 70.064934 3.257 82.064941 0.985 84.002663 0.897 84.080612 2.269 89.038368 2.155 90.04615 0.331 96.044159 0.781 97.010681 0.295 98.999512 0.852 111.99762 1.095 125.015129 100.0 125.024353 1.674 125.03167 1.001 125.036545 0.882 125.042473 0.265 127.008881 0.48 141.995621 2.736 154.041656 1.684 173.51828 0.359 173.520798 0.49 173.523773 0.562 173.53064 0.37 177.061127 0.373 183.149246 3.531 197.164886 1.493 206.073944 0.311 208.088959 0.436 212.119415 0.402 221.075012 0.29 223.053802 1.162 225.093185 0.633 240.079849 0.438 251.09465 0.995 266.060059 0.348 268.075317 2.345 279.035339 1.257 280.042877 0.237 338.177612 0.357 353.164307 0.78 366.103851 6.991 392.083466 0.663 462.189453 0.235 479.188293 4.105 479.263641 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010131420 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131420 SCANS=1696 55.054188 0.301 56.049397 0.542 70.064934 3.257 82.064957 0.985 84.002663 0.897 84.080589 1.971 89.038368 2.155 90.04615 0.331 96.044159 0.781 97.010681 0.295 98.999512 0.852 111.99762 1.095 125.015167 100.0 125.024132 1.674 125.031929 1.001 125.036629 0.882 125.042473 0.265 127.008881 0.48 141.995636 2.736 154.041916 0.328 173.522659 0.371 173.530197 0.37 177.061127 0.373 183.150345 0.283 221.075455 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010131421 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131421 SCANS=1697 70.065033 4.848 82.065056 0.9 84.080704 3.447 125.01519 100.0 125.0364 0.797 141.995697 2.92 154.04187 2.559 173.51828 0.545 173.520798 0.744 173.531174 0.471 183.149414 5.364 197.165115 1.672 206.073944 0.472 208.088959 0.662 221.0746 0.441 223.053955 1.766 225.093399 0.961 240.080383 0.666 251.094803 1.229 266.059692 0.529 268.0755 3.563 279.035248 0.781 366.103882 7.096 392.08374 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010131422 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131422 SCANS=1698 70.064621 4.272 82.064568 1.02 84.080284 2.272 125.014771 100.0 125.025116 2.042 125.031013 1.664 141.995193 1.821 154.041229 4.25 173.524506 2.384 173.526291 1.815 183.148972 13.913 197.164703 6.337 212.119415 1.705 223.053192 1.206 225.092896 1.973 240.079269 1.675 251.094513 4.224 266.060577 1.092 268.075104 7.891 279.03537 5.335 280.042877 1.005 338.177612 1.517 353.164307 3.31 366.103821 29.669001 392.083313 2.813 462.189453 0.995 479.188293 17.423 479.263641 1.028 END IONS BEGIN IONS TITLE=CCMSLIB00010131423 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131423 SCANS=1699 55.054188 0.301 56.049397 0.542 70.064949 3.257 82.064957 0.985 84.002663 0.897 84.080612 1.971 89.038376 2.155 90.04615 0.331 96.044159 0.781 97.010681 0.295 98.999504 0.852 111.99762 1.095 125.015175 100.0 125.024132 1.674 125.031929 1.001 125.036629 0.882 125.042473 0.265 127.008881 0.48 141.995697 2.736 154.041916 0.328 173.522659 0.371 177.061127 0.373 183.150345 0.283 221.075455 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010131424 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131424 SCANS=1700 70.065048 4.848 82.065056 0.9 84.080711 3.447 125.01519 100.0 125.0364 0.797 141.995712 2.92 154.041885 2.559 173.520798 0.744 183.149414 5.364 197.165039 1.672 206.073944 0.472 208.088959 0.662 221.0746 0.441 223.053955 1.766 225.093399 0.961 240.080383 0.666 251.094803 1.229 266.059692 0.529 268.075287 3.563 279.035248 0.781 366.103607 7.096 392.08374 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010131425 PEPMASS=479.188 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=MCE-DRUG NAME=SR9011 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) INCHIAUX=PPUYOYQTTWJTIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131425 SCANS=1701 70.064621 4.272 82.064568 1.02 84.080284 2.272 125.014687 100.0 125.025116 2.042 125.031013 1.664 141.995193 1.821 154.041229 4.25 173.524902 1.933 183.148849 13.913 197.164444 6.337 212.119415 1.705 223.053192 1.206 225.092896 1.973 240.079269 1.675 251.094513 4.224 266.060577 1.092 268.075104 7.891 279.03537 5.335 280.042877 1.005 338.177612 1.517 353.164307 3.31 366.103668 29.669001 392.083313 2.813 462.189453 0.995 479.188202 17.423 479.263641 1.028 END IONS BEGIN IONS TITLE=CCMSLIB00010131426 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131426 SCANS=1702 42.033901 0.422 47.519543 0.253 50.015163 0.424 51.022968 9.69 52.018211 0.347 53.038609 2.18 54.03384 1.81 57.013531 0.152 63.022926 0.392 65.038544 1.065 66.033829 1.815 67.054169 0.264 68.049438 0.311 75.022888 0.287 77.038536 14.468 78.033798 13.495 78.046349 0.949 79.041618 0.337 79.054199 2.953 81.044678 0.313 82.02877 0.155 82.052551 0.652 83.029121 0.656 83.060349 0.302 89.038536 2.413 90.033859 0.236 91.054192 0.746 92.049438 0.228 93.057167 0.168 94.065071 0.621 95.04911 12.894 95.060349 1.214 96.044365 24.731001 96.047165 0.306 102.033775 0.42 104.049431 39.210999 104.052963 0.587 104.054695 0.161 105.044716 2.271 105.057266 0.908 106.065117 3.256 107.029129 0.295 108.024384 0.294 108.03688 0.202 108.055527 0.362 108.068123 0.157 109.0448 1.521 115.054199 5.284 116.049461 2.317 117.057243 0.625 118.052513 0.209 118.065147 0.699 119.060387 2.47 120.044304 0.505 120.055634 0.311 122.060028 11.562 122.07122 4.011 123.066437 0.219 123.079056 0.165 124.075768 0.323 129.044678 0.171 130.039841 0.407 130.065094 0.245 131.060379 0.355 132.068222 0.772 133.044846 0.312 133.076141 0.3 134.040009 0.3 134.060043 0.789 134.071198 0.498 135.035339 0.296 135.047867 1.222 135.060471 0.197 136.043121 0.274 136.055756 1.122 136.075516 0.159 136.086884 1.41 137.050919 0.257 140.049515 0.274 141.057312 1.401 142.052597 0.348 142.065155 5.054 143.060394 1.92 144.068146 0.472 144.080963 0.197 145.07608 0.534 146.071289 8.832 146.083832 0.156 146.096451 0.2 147.047806 0.159 147.079041 0.375 147.091507 0.178 148.087097 0.155 149.710007 0.515 149.714188 0.662 149.716614 0.921 153.045837 0.286 154.066132 0.234 155.060623 0.156 157.076065 0.225 158.071396 0.547 158.083893 0.216 159.079147 0.257 160.055786 0.613 160.087021 13.542 161.051056 0.224 161.063614 2.143 162.058884 0.278 162.071259 0.563 162.090118 0.207 163.066681 7.433 163.097809 1.231 168.068436 0.209 169.076233 0.374 170.071381 0.901 170.084 0.15 171.091736 0.423 172.087112 0.494 173.094986 0.667 173.515366 0.36 173.519089 0.611 173.52211 0.625 173.524811 0.713 173.527145 0.204 173.529877 0.526 173.533752 0.346 175.054291 0.156 183.09169 0.165 184.074387 0.212 184.087143 0.402 185.082382 0.831 185.107635 0.456 186.090195 0.231 186.102661 0.826 187.098083 0.199 188.08197 0.286 188.093201 0.161 188.118317 2.065 190.064682 0.255 190.067444 0.812 190.069489 0.631 190.077591 100.0 190.087738 0.613 190.093307 0.161 190.108704 0.172 190.117615 0.339 195.091843 0.256 196.087112 0.946 197.094833 0.732 198.102783 0.301 199.098099 0.298 202.108902 0.149 203.116791 1.825 210.102921 0.353 211.098557 0.211 212.118378 0.465 213.113815 0.195 216.113281 0.227 216.124634 11.335 224.118469 0.275 225.100815 0.153 227.116806 1.17 238.109329 0.261 240.110245 0.275 240.124557 41.916 240.135925 0.208 240.138901 0.245 251.12941 0.254 252.12439 0.25 253.132401 1.387 266.140411 1.892 268.119354 0.467 268.138763 0.299 268.149109 0.315 268.155853 37.473999 296.150848 7.238 300.182159 2.435 313.177307 1.162 502.244995 0.299 534.275024 3.858 END IONS BEGIN IONS TITLE=CCMSLIB00010131427 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131427 SCANS=1703 96.044312 1.81 104.049454 6.488 115.0541 1.869 122.060036 6.592 122.070419 0.702 142.06517 4.574 143.059937 0.822 149.710007 1.158 161.063705 1.053 162.071075 0.694 163.066727 5.347 163.097672 0.878 173.515366 0.81 173.519089 1.374 173.522736 1.405 173.525131 1.603 173.529877 1.184 173.533752 0.778 190.07756 100.0 190.117615 0.762 203.117157 1.096 216.124756 15.051 240.124695 25.893 266.140869 1.22 268.155853 30.941999 296.150757 12.276 300.182159 5.478 313.177307 2.613 502.244995 0.673 534.275024 8.678 END IONS BEGIN IONS TITLE=CCMSLIB00010131428 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131428 SCANS=1704 96.044312 1.81 104.049446 6.488 115.0541 1.869 122.06002 6.592 122.070419 0.702 142.06517 4.574 143.059937 0.822 161.063705 1.053 162.071075 0.694 163.066727 5.347 163.097672 0.878 173.515366 0.81 173.519867 1.374 173.533752 0.778 190.077637 100.0 203.117157 1.096 216.124832 15.051 240.124786 25.893 266.140869 1.22 268.155975 19.959 296.150726 2.56 300.182465 1.174 END IONS BEGIN IONS TITLE=CCMSLIB00010131429 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131429 SCANS=1705 149.710007 13.339 173.518173 13.335 173.529877 13.644 190.077087 9.045 534.275024 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131430 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131430 SCANS=1706 104.049515 0.63 122.060188 0.65 163.066666 0.649 173.522736 1.44 173.525131 1.642 190.077499 100.0 190.117615 0.781 216.124603 7.771 240.124557 17.216 268.155762 31.708 296.150757 12.58 300.182098 5.614 313.177307 2.678 502.244995 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010131431 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131431 SCANS=1707 96.044312 1.81 104.049446 6.488 115.0541 1.869 122.06002 6.592 122.070419 0.702 142.06517 4.574 143.059937 0.822 161.063705 1.053 162.071075 0.694 163.066681 5.347 163.097672 0.878 173.515366 0.81 173.533752 0.778 190.077652 100.0 203.117157 1.096 216.124832 15.051 240.124771 25.893 266.140869 1.22 268.155975 19.959 296.150726 2.56 300.182465 1.174 END IONS BEGIN IONS TITLE=CCMSLIB00010131432 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131432 SCANS=1708 149.710007 13.339 173.529877 13.644 190.077087 9.045 534.274902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131433 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131433 SCANS=1709 104.049515 0.63 122.060188 0.65 163.066666 0.649 173.522736 1.44 190.077484 100.0 190.117615 0.781 216.124603 7.771 240.124466 17.216 268.155731 31.708 296.150696 12.58 300.182037 5.614 313.177307 2.678 502.244995 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010131434 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131434 SCANS=1710 56.964764 3.193 61.010632 0.947 62.018425 1.701 74.930801 7.921 79.020905 3.597 138.994614 1.464 149.703659 0.502 149.710983 1.716 149.713699 1.965 149.716064 2.505 149.720123 0.854 149.727386 0.506 165.069885 0.397 169.064774 0.497 173.522202 0.918 173.524155 1.203 173.52803 0.947 176.062225 2.176 177.069901 0.715 178.077591 0.569 188.061996 0.386 189.069916 4.32 190.065063 1.554 190.077667 1.057 191.073029 0.641 191.085495 0.614 199.030945 2.031 201.069962 0.477 202.065048 1.125 202.077652 0.522 203.073074 2.614 204.080902 4.406 205.064804 1.272 205.088684 0.7 206.09671 0.39 209.965073 0.81 214.065323 1.017 215.073044 2.819 216.080902 8.364 217.088699 12.445 218.07283 0.409 218.096527 8.177 219.080612 0.746 219.104492 1.242 220.075836 0.519 225.984207 4.498 227.073105 1.402 228.080902 2.917 229.088654 0.478 230.06012 0.638 230.096573 0.623 230.485275 0.822 231.068024 1.503 232.075943 26.128 233.08371 3.896 234.091537 2.581 234.989075 1.499 235.490768 2.098 244.075897 1.927 244.497025 0.884 245.083664 1.204 246.091461 27.117001 247.062851 0.856 247.099396 3.796 248.107132 3.134 251.987152 1.275 256.487671 0.834 258.055481 0.476 258.091278 0.594 260.070862 4.148 261.078613 1.618 262.086517 3.085 265.493011 0.799 272.070953 1.847 274.086639 14.579 275.057465 0.477 275.094482 22.214001 276.102295 8.228 286.087128 2.526 287.095032 4.914 288.066986 0.735 288.10257 2.342 289.073608 2.66 290.081787 27.697001 290.114136 0.756 290.11795 0.591 302.081604 2.412 303.089539 4.199 304.09726 34.75 305.106384 1.189 316.060669 0.642 317.067993 1.068 317.10553 1.393 318.076569 8.263 319.08313 0.812 332.092438 41.243 333.099976 3.368 348.122833 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131435 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131435 SCANS=1711 56.964764 3.193 61.010632 0.947 62.018425 1.701 74.930801 7.921 79.020905 3.597 138.994614 1.464 149.710983 1.716 173.525009 1.203 173.52803 0.947 199.030945 2.031 209.965073 0.81 217.088028 0.807 225.984207 4.498 230.485275 0.822 232.076324 5.074 234.989075 1.499 235.490768 2.098 244.497025 0.884 246.091797 5.108 247.099823 1.081 248.107513 0.812 251.987152 1.275 256.487671 0.834 260.071136 3.533 262.086792 2.289 265.493011 0.799 272.071075 1.847 274.087128 5.511 275.094788 14.34 276.102936 3.908 286.087372 2.526 287.095062 4.914 288.068024 0.735 288.102783 2.342 289.073517 1.539 290.082062 20.465 290.114136 0.756 302.081726 2.412 303.0896 4.199 304.097565 34.75 305.106384 1.189 317.067657 1.068 317.10614 1.393 318.076874 8.263 319.08313 0.812 332.092438 41.243 333.099976 3.368 348.122833 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131436 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131436 SCANS=1712 56.964764 7.742 61.010632 2.295 62.018425 4.123 74.930801 19.207001 79.021118 6.941 138.994614 3.55 149.71167 4.161 173.525009 2.916 173.529022 2.125 199.030945 4.924 217.088028 1.957 232.076324 12.303 246.091797 12.386 247.099823 2.622 248.107513 1.969 260.071136 8.567 262.086792 5.551 272.071075 4.478 274.087128 13.362 275.094788 34.769001 276.102936 9.476 286.087372 6.125 287.095062 11.916 288.068024 1.783 288.102783 5.678 289.073517 3.732 290.082062 49.620998 290.114136 1.834 302.081726 5.847 303.0896 10.181 304.097565 84.257004 305.106384 2.883 317.067657 2.59 317.10614 3.377 318.076874 20.035 319.08313 1.969 332.092438 100.0 333.099976 8.166 348.123718 5.827 END IONS BEGIN IONS TITLE=CCMSLIB00010131437 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131437 SCANS=1713 79.020729 3.597 149.709946 1.154 173.5271 0.947 209.965073 0.81 225.984207 4.498 230.485275 0.822 234.989075 1.499 235.490768 2.098 244.497025 0.884 251.987152 1.275 256.487671 0.834 265.493011 0.799 348.122833 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131438 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131438 SCANS=1714 56.964611 7.006 61.010506 2.295 62.018261 3.445 74.930679 15.036 79.021011 6.379 138.994446 3.55 173.524734 2.418 199.030945 3.456 232.07634 11.29 246.091949 12.386 247.100174 2.622 248.107346 1.953 260.07135 8.492 262.087097 5.551 272.071198 4.478 274.08725 12.457 275.09494 34.769001 276.102966 9.476 286.087067 6.125 287.095154 9.807 288.102844 5.678 289.073303 3.732 290.082336 49.620998 302.08194 5.847 303.090179 8.404 304.097748 84.257004 317.067657 2.59 317.106232 3.377 318.077087 20.035 332.092773 100.0 333.099792 7.656 348.123901 5.827 END IONS BEGIN IONS TITLE=CCMSLIB00010131439 PEPMASS=348.123 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=MCE-DRUG NAME=Nitidine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(cc21)OCO3 INCHI=InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 INCHIAUX=KKMPSGJPCCJYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131439 SCANS=1715 79.020729 3.597 149.709946 1.154 173.5271 0.947 209.965073 0.81 225.984207 4.498 230.485275 0.822 234.989075 1.499 235.490768 2.098 244.497025 0.884 251.987152 1.275 256.487671 0.834 265.493011 0.799 348.122772 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131440 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131440 SCANS=1716 41.03862 3.043 42.03384 2.751 44.049381 2.856 51.02293 1.205 53.002213 1.294 58.064926 1.421 63.022903 0.808 70.064835 1.8 75.022881 10.978 76.018127 2.494 83.029053 1.564 84.080719 1.621 89.038483 5.758 95.029083 2.255 96.024254 1.201 96.036842 0.767 102.03373 2.298 103.041565 0.979 104.013062 0.832 104.049347 1.392 107.029037 1.057 108.036804 1.383 109.044701 6.454 113.039597 3.546 114.034889 1.02 115.041611 0.963 115.054131 1.749 116.04937 2.857 117.057167 0.83 120.044281 1.514 121.032082 1.114 122.039948 25.909 123.023949 2.392 123.035217 3.306 123.047791 3.177 128.049362 0.851 130.028717 1.109 130.040024 1.122 130.065002 0.944 132.044296 1.126 133.044586 1.614 134.039932 1.656 134.059906 0.769 135.047775 3.877 136.055603 2.377 138.034866 1.989 140.049393 1.38 142.065155 1.064 143.036331 0.993 144.044312 3.054 145.064713 0.773 146.039993 1.491 147.047745 0.929 148.043015 1.538 148.055603 4.404 149.706009 1.114 149.70813 1.396 149.713837 2.084 149.715607 5.091 149.721695 1.899 149.729111 1.076 150.034882 41.084999 150.038452 0.758 151.042709 12.787 154.064972 1.856 158.023499 1.678 158.05983 1.189 160.055557 1.631 161.050552 0.743 161.063431 0.985 162.034943 1.593 162.071365 1.866 163.030151 0.804 163.042694 7.506 163.066284 0.711 164.050583 6.646 165.022018 0.976 165.045898 0.993 168.045471 1.027 169.07605 1.586 170.059998 1.057 171.055267 1.53 172.05571 1.469 173.050949 1.356 173.520142 2.083 173.522247 1.889 173.524597 5.134 173.527725 2.478 174.058838 0.99 175.06662 1.718 176.038055 5.244 176.050598 5.289 177.045883 2.394 177.058456 9.028 178.029892 14.959 178.053482 2.712 178.066116 1.113 179.03775 5.518 180.045502 2.793 184.075684 0.781 185.071045 1.155 187.066788 1.301 188.050583 5.633 189.045731 1.818 189.058304 1.892 189.082214 0.805 190.029694 0.783 190.053741 2.717 190.066254 3.851 190.089981 1.059 191.037552 4.629 191.061447 3.759 192.045471 43.082001 193.040482 2.512 193.053329 5.163 193.055405 1.592 194.048706 1.472 195.055313 0.975 197.070999 1.217 199.04277 1.471 200.050659 1.911 201.058487 2.128 202.053741 1.312 202.066284 5.927 203.037659 1.393 203.061417 4.935 203.074127 4.295 204.033005 3.125 204.045532 4.722 204.08197 6.299 205.040787 2.546 205.053635 0.751 205.077072 1.982 205.08989 1.416 206.061249 3.749 207.069061 1.419 212.070572 0.704 213.065826 2.767 214.066483 1.491 215.061646 5.854 215.074249 1.46 216.045639 1.672 216.069412 2.661 216.082092 3.774 217.040741 1.845 217.053497 2.877 217.077271 2.778 218.048691 3.498 218.061401 10.78 218.072433 1.156 218.085037 3.343 219.056549 100.0 219.069016 6.256 219.092941 4.1 220.064362 12.104 220.076859 11.85 221.072296 1.754 223.086716 0.8 225.065704 1.23 226.05365 1.128 227.061478 3.125 228.069351 0.798 229.077103 1.575 230.061111 3.062 230.085205 0.796 231.056717 2.138 231.092941 2.658 232.076843 9.779 233.072189 7.646 233.084595 13.535 233.108414 0.752 234.079895 1.583 235.08844 1.429 243.056839 1.256 243.092865 4.738 244.064423 1.376 244.076935 1.168 245.035553 0.763 245.072205 14.015 245.107895 2.005 246.079971 1.66 246.092606 2.115 247.089035 1.923 247.100433 2.032 257.108459 1.787 259.087738 16.622999 260.095642 4.663 260.119141 1.676 261.103149 65.556 273.103607 4.912 274.111603 20.283001 275.119263 10.92 276.114075 1.045 289.134857 32.110001 315.113831 0.815 332.17688 39.145 333.123962 1.472 376.16803 17.18 END IONS BEGIN IONS TITLE=CCMSLIB00010131441 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131441 SCANS=1717 44.049381 16.624001 58.064926 8.272 70.064835 10.476 84.080719 9.435 173.519775 12.124 173.527725 14.422 178.053207 9.062 179.037903 17.021999 188.050903 9.22 192.045624 27.716 193.039841 11.266 193.055405 9.264 202.066879 9.544 203.061127 9.798 204.045654 11.289 205.040787 11.291 205.076721 11.246 217.077576 13.74 218.062897 10.286 219.056778 89.334 220.064545 25.487 230.061127 14.324 231.056976 12.444 231.093018 10.017 232.076447 16.888 233.072128 28.989 233.084152 14.835 234.080032 9.212 235.08844 8.319 245.072617 64.255997 245.107407 11.672 247.089035 11.196 259.08786 23.493 260.096313 14.268 261.103729 68.875 274.112122 38.341 275.119415 11.723 289.135498 83.276001 332.177612 70.82 376.16803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131442 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131442 SCANS=1718 44.049381 18.608999 58.064926 9.26 70.064835 11.727 84.080719 10.561 173.527847 12.221 178.053207 10.144 179.037903 19.055 188.050903 10.321 192.045624 31.025999 193.039841 12.611 193.055405 10.37 202.066879 10.684 203.061127 10.968 204.045654 12.637 205.040787 12.639 205.076721 12.589 217.077576 15.381 218.062897 11.514 219.056778 100.0 220.064545 28.530001 230.061127 16.034 231.056976 13.93 231.093018 11.213 232.076447 18.905001 233.072128 32.450001 235.08844 9.312 245.072479 71.928001 245.107407 13.065 247.089035 12.532 259.08786 26.298 261.103821 77.098999 END IONS BEGIN IONS TITLE=CCMSLIB00010131443 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131443 SCANS=1719 173.519775 14.559 233.084152 17.813999 234.080032 11.062 245.07338 14.147 260.096313 17.132999 261.103607 59.172001 274.112 46.041 275.119415 14.077 289.135376 100.0 332.177734 85.042999 376.167664 43.129002 END IONS BEGIN IONS TITLE=CCMSLIB00010131444 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131444 SCANS=1720 173.527634 14.422 274.112549 11.168 289.136414 8.928 332.17749 68.042 376.168152 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131445 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131445 SCANS=1721 44.049381 18.608999 58.064926 9.26 70.064835 11.727 84.080719 10.561 178.053207 10.144 179.037903 19.055 188.050903 10.321 192.045624 31.025999 193.039841 12.611 193.055405 10.37 202.066879 10.684 203.061127 10.968 204.045654 12.637 205.040787 12.639 205.076721 12.589 217.077576 15.381 218.062897 11.514 219.056778 100.0 220.064545 28.530001 230.061127 16.034 231.056976 13.93 231.093018 11.213 232.076447 18.905001 233.072128 32.450001 235.08844 9.312 245.072479 71.928001 245.107407 13.065 247.089035 12.532 259.08786 26.298 261.103821 77.098999 END IONS BEGIN IONS TITLE=CCMSLIB00010131447 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131447 SCANS=1723 173.527496 66.973999 332.176483 52.952999 376.169708 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131448 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131448 SCANS=1724 53.001942 4.554 57.069607 76.210999 58.064999 7.511 74.096031 7.563 84.08036 6.976 86.095901 5.107 96.043961 6.245 100.111816 14.359 121.039246 7.63 130.158737 16.959999 142.158615 13.376 149.71489 18.537001 149.718353 9.188 162.037323 9.434 173.522003 4.45 173.523682 7.774 173.530243 5.624 223.032455 5.598 224.035446 5.58 236.038528 7.709 237.047516 4.155 264.05896 9.421 265.062531 8.301 276.093292 18.101999 277.101807 4.499 278.109222 17.551001 291.105499 4.15 311.063049 5.975 312.070343 16.771999 313.077911 20.614 326.074921 3.854 327.08075 31.254 340.088623 12.789 346.030853 100.0 347.039032 4.931 348.046417 35.702999 374.05011 5.449 376.063171 5.997 383.015564 10.459 468.100891 4.12 510.151031 89.712997 528.162903 69.426003 END IONS BEGIN IONS TITLE=CCMSLIB00010131449 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131449 SCANS=1725 53.001942 4.554 57.069584 76.210999 58.064865 6.914 74.095924 7.563 84.08036 6.976 86.095901 5.107 96.043961 6.245 100.111557 11.619 121.039246 7.63 130.158524 16.959999 142.158463 13.376 149.71463 7.45 162.037323 9.434 173.522675 7.153 173.530243 5.624 223.032455 5.598 224.035446 5.58 236.038528 7.709 237.047516 4.155 264.05896 9.421 265.062531 8.301 276.093292 18.101999 277.101807 4.499 278.109222 17.551001 291.105499 4.15 311.063049 5.975 312.070343 16.771999 313.077911 20.614 326.074921 3.854 327.08075 31.254 340.088623 12.789 346.030853 100.0 347.039032 4.931 348.046417 35.702999 374.05011 5.449 376.063171 5.997 383.015564 10.459 468.100891 4.12 510.151093 89.712997 528.162903 69.426003 END IONS BEGIN IONS TITLE=CCMSLIB00010131450 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131450 SCANS=1726 142.158447 9.389 149.714203 10.731 173.523834 6.522 173.530533 7.608 510.151367 56.049 528.162659 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131451 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131451 SCANS=1727 53.001942 4.554 57.069584 76.210999 58.064865 6.914 74.095924 7.563 84.08036 6.976 86.095901 5.107 96.043961 6.245 100.111557 11.619 121.039246 7.63 130.158401 5.66 149.715073 7.203 162.037323 9.434 173.529968 5.624 223.032455 5.598 224.035446 5.58 236.038528 7.709 237.047516 4.155 264.05896 9.421 265.062531 8.301 276.093292 18.101999 277.101807 4.499 278.109222 17.551001 291.105499 4.15 311.063049 5.975 312.070343 16.771999 313.077911 20.614 326.074921 3.854 327.08075 31.254 340.088623 12.789 346.030914 100.0 347.039032 4.931 348.046417 35.702999 374.05011 5.449 376.063171 5.997 383.016113 10.459 END IONS BEGIN IONS TITLE=CCMSLIB00010131452 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131452 SCANS=1728 130.158554 18.905001 142.158478 14.91 173.521927 7.973 346.029572 5.022 383.014343 5.305 468.100891 4.592 510.15097 100.0 528.163757 21.542 END IONS BEGIN IONS TITLE=CCMSLIB00010131453 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131453 SCANS=1729 142.158447 9.389 149.714203 10.731 173.523834 6.522 510.151581 56.049 528.162537 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131454 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131454 SCANS=1730 53.001942 4.554 57.069576 76.210999 58.064865 6.914 74.095924 7.563 84.08036 6.976 86.095901 5.107 96.043961 6.245 100.111557 11.619 121.039246 7.63 130.158401 5.66 149.715073 7.203 162.037323 9.434 173.529968 5.624 223.032455 5.598 224.035446 5.58 236.038528 7.709 237.047516 4.155 264.05896 9.421 265.062531 8.301 276.093292 18.101999 277.101807 4.499 278.109222 17.551001 291.105499 4.15 311.063049 5.975 312.070343 16.771999 313.077911 20.614 326.074921 3.854 327.08075 31.254 340.088623 12.789 346.030884 100.0 347.039032 4.931 348.046417 35.702999 374.05011 5.449 376.063171 5.997 383.016113 10.459 END IONS BEGIN IONS TITLE=CCMSLIB00010131455 PEPMASS=528.162 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=MCE-DRUG NAME=Lumefantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- INCHIAUX=DYLGFOYVTXJFJP-MYYYXRDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131455 SCANS=1731 130.158554 18.905001 142.158478 14.91 173.521103 6.701 346.029572 5.022 383.014343 5.305 468.100891 4.592 510.150848 100.0 528.163757 21.542 END IONS BEGIN IONS TITLE=CCMSLIB00010131456 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131456 SCANS=1732 51.022984 0.389 53.038635 0.192 61.010506 0.336 63.022949 0.429 65.038605 22.195999 67.041733 0.191 68.01313 0.666 70.522141 0.188 80.049492 1.813 81.033508 0.64 82.06514 0.964 83.049164 0.191 90.033875 0.855 91.054153 10.77 92.049492 4.391 93.033501 2.062 94.028717 0.214 94.041344 0.192 105.044762 0.36 107.060463 0.321 108.044418 1.612 109.052223 1.077 110.060059 6.33 111.044083 7.275 117.044754 0.421 118.028854 0.212 119.036568 0.351 120.044403 2.815 121.039673 1.591 130.065109 0.306 133.039734 0.288 134.047607 0.856 135.055359 1.674 136.039413 0.275 140.049606 0.619 142.065109 0.197 144.055664 0.318 145.039688 3.743 146.023758 0.247 146.034821 0.317 146.047501 0.622 146.060181 0.267 147.055389 0.241 148.039368 0.422 149.700058 0.198 149.705811 0.369 149.711075 0.25 149.713074 0.64 149.716019 1.009 149.719055 0.644 149.722229 0.45 149.728333 0.217 152.049561 0.268 153.057312 0.199 154.06517 0.906 155.060471 0.814 156.068253 0.714 157.076157 0.751 158.060272 0.234 159.055359 0.27 160.039383 0.21 160.050522 0.202 160.063232 0.262 161.058472 0.435 161.07103 0.431 162.042496 0.277 162.066269 1.275 163.050323 0.839 164.034363 0.202 164.049591 0.874 165.044769 0.24 167.060532 0.794 168.068436 0.442 169.076157 1.195 170.060211 0.764 172.075851 0.248 173.034821 2.855 173.520309 0.461 173.523727 0.632 173.526169 0.448 173.530884 0.39 174.042557 0.734 175.050339 0.576 179.060577 1.308 180.068497 0.186 181.076187 1.245 182.060318 1.033 183.055511 0.426 183.068176 0.268 184.063339 1.366 185.071121 3.435 186.055298 0.185 186.06636 0.262 186.078873 0.185 187.050369 0.97 187.086746 0.358 188.045624 0.531 188.058228 0.246 189.029663 1.418 189.053284 0.319 189.066101 0.581 190.061218 2.335 191.045303 0.747 191.060516 1.798 192.044571 0.43 192.068237 0.286 193.063583 0.255 194.071487 1.316 195.055496 0.398 195.079254 0.362 196.087158 0.451 197.071152 1.609 198.078918 0.385 199.086792 0.883 201.065979 0.236 206.071579 4.54 207.055511 0.511 207.079391 10.1 208.063416 0.524 208.087234 6.042 209.071259 1.754 210.055206 0.314 210.066422 0.524 211.0504 0.422 211.086823 0.248 212.08197 0.639 213.066177 3.067 214.061432 0.485 214.074005 0.172 215.04541 2.137 215.082336 0.551 216.04068 0.49 217.063828 0.24 218.071548 0.97 219.055588 0.5 219.079376 0.288 222.066483 0.843 223.074341 4.209 224.082153 7.719 225.066086 0.982 225.09024 0.703 226.073883 0.385 226.097794 0.912 227.081863 1.66 234.066544 1.14 235.050491 0.434 235.074356 7.01 235.087082 0.237 236.082138 34.069 237.066147 4.51 237.090057 7.188 238.061401 1.038 238.097626 0.446 239.045303 0.22 239.069244 0.32 239.081482 0.335 240.067001 0.682 240.077301 0.285 241.061066 5.065 242.068954 0.315 246.066635 0.227 247.074219 0.28 251.069153 0.506 252.077057 15.288 253.061066 0.289 253.08493 4.574 254.077209 0.282 254.092712 42.480999 255.076675 1.18 262.06131 0.81 263.04541 0.257 264.060272 0.243 264.076996 41.167 264.093475 0.295 265.061005 3.442 265.084503 0.26 266.093231 0.539 267.06424 0.45 280.072266 1.824 282.015015 0.39 282.064117 0.223 282.069366 0.59 282.072968 0.475 282.081268 0.363 282.087708 100.0 282.102386 0.566 282.105865 0.687 282.116058 0.18 283.095276 1.082 298.083679 0.348 298.118896 65.435997 END IONS BEGIN IONS TITLE=CCMSLIB00010131457 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131457 SCANS=1733 61.010506 0.513 65.038361 1.091 91.053902 5.495 92.0494 0.696 109.052017 0.817 110.059944 2.205 120.044289 0.742 135.055496 0.594 146.047531 0.815 173.035156 0.574 173.520309 0.705 173.523621 0.794 173.530884 0.595 174.042511 1.121 175.050354 0.881 189.066284 0.598 190.061188 2.965 208.087128 1.55 212.081818 0.627 213.066238 1.411 215.083267 0.503 224.082169 6.683 225.090363 1.074 226.09787 1.273 227.081924 0.804 236.08223 8.963 237.065643 1.063 237.090363 4.636 238.097397 0.682 240.067001 1.042 241.061066 1.856 252.077179 7.412 253.084961 5.079 254.092789 25.006001 255.07666 0.562 264.077057 12.071 265.060425 1.116 266.093597 0.824 267.064362 0.688 280.072388 1.427 282.015015 0.596 282.087799 86.695 283.095184 1.653 298.083679 0.532 298.118896 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131458 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131458 SCANS=1734 61.010506 0.592 65.038361 1.258 91.053947 6.212 92.0494 0.803 109.052017 0.942 110.059944 2.544 120.044289 0.856 135.055496 0.685 146.047531 0.94 173.035156 0.662 173.523621 0.915 173.530884 0.687 174.042511 1.293 175.050354 1.016 189.066284 0.69 190.061188 3.42 208.087128 1.788 212.081818 0.724 213.066238 1.628 215.083267 0.58 224.082169 7.709 225.090363 1.239 226.09787 1.468 227.081924 0.928 236.08223 10.339 237.065643 1.226 237.090363 5.347 238.097397 0.787 240.067001 1.202 241.061066 2.14 252.077179 8.549 253.084961 5.858 254.092789 28.844 255.07666 0.648 264.077057 13.923 265.060425 1.288 266.093597 0.951 267.064362 0.794 280.072388 1.646 282.015015 0.687 282.087799 100.0 283.095184 1.906 298.083679 0.613 298.119141 2.567 END IONS BEGIN IONS TITLE=CCMSLIB00010131459 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131459 SCANS=1735 91.053864 5.495 173.520309 0.705 282.088318 0.754 298.118896 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131460 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131460 SCANS=1736 65.038597 1.097 91.054268 1.747 92.049454 0.761 109.05204 0.727 110.060242 2.544 120.044289 0.856 146.047699 0.94 173.035156 0.662 173.530289 0.687 174.042511 1.293 175.050186 0.847 189.066284 0.69 190.061417 3.42 208.087357 1.788 213.066422 1.628 224.082199 7.709 225.090363 1.17 226.097794 1.468 227.081573 0.815 236.082184 10.339 237.065414 1.226 237.090363 5.347 238.097595 0.736 240.067276 1.202 241.061188 2.14 252.077133 8.549 253.084869 5.858 254.092773 28.844 255.076355 0.648 264.077026 13.923 265.060364 1.288 266.093262 0.951 267.064423 0.794 280.072479 1.646 282.015015 0.687 282.087494 100.0 283.094879 1.906 298.118866 2.567 END IONS BEGIN IONS TITLE=CCMSLIB00010131461 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=MCE-DRUG NAME=whi-p180 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=BNDYIYYKEIXHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131461 SCANS=1737 91.053772 2.59 173.520309 0.705 282.088318 0.754 298.118774 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131462 PEPMASS=212.103 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=MCE-DRUG NAME=zalcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 INCHIAUX=WREGKURFCTUGRC-POYBYMJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131462 SCANS=1738 40.01828 6.672 41.026096 0.041 42.033924 6.515 43.01783 0.166 43.029179 1.073 44.013187 0.603 44.049587 0.03 45.033474 0.111 52.016006 0.024 52.018238 13.413 52.020557 0.025 55.054165 2.359 55.05719 0.05 57.033417 2.444 57.036781 0.048 59.049053 0.288 66.021309 0.03 67.029091 9.217 67.031181 0.066 68.0131 7.471 68.015251 0.059 69.008385 0.326 69.044724 11.589 69.047577 0.115 70.028839 0.03 71.024017 0.768 73.064621 0.154 83.048965 0.171 85.039726 0.058 94.040031 6.036 94.04277 0.058 95.017593 0.036 95.020386 0.096 95.024017 39.040001 95.02681 0.436 95.029976 0.129 95.03804 0.072 101.059593 0.801 112.020195 0.023 112.026451 0.021 112.03183 0.217 112.034081 0.036 112.03669 0.028 112.039459 0.045 112.042053 0.126 112.050522 100.0 112.055122 0.859 112.058128 0.936 112.060379 0.099 112.064568 0.588 112.068512 0.443 112.073776 0.192 112.079208 0.113 113.03466 0.052 170.916397 0.048 173.527603 0.046 188.927048 0.052 END IONS BEGIN IONS TITLE=CCMSLIB00010131463 PEPMASS=212.103 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=MCE-DRUG NAME=zalcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 INCHIAUX=WREGKURFCTUGRC-POYBYMJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131463 SCANS=1739 40.018219 0.345 42.033798 1.126 43.01783 0.327 43.029152 0.108 45.033474 0.22 52.018101 1.452 55.05415 4.664 55.05719 0.098 57.033401 4.831 57.036781 0.096 59.049042 0.569 67.028931 1.508 68.012932 1.431 69.044579 5.713 69.048828 0.117 71.023895 0.268 73.064575 0.304 83.048965 0.339 94.039871 2.407 95.02388 15.859 95.030136 0.254 95.03804 0.143 101.059593 1.584 112.031998 0.429 112.050438 100.0 112.058197 1.85 112.064728 1.163 112.068535 0.875 112.07386 0.38 112.079208 0.223 170.916397 0.096 173.527603 0.091 188.927048 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010131464 PEPMASS=212.103 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=MCE-DRUG NAME=zalcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 INCHIAUX=WREGKURFCTUGRC-POYBYMJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131464 SCANS=1740 40.018219 0.674 42.033798 2.204 43.01783 0.641 43.029152 0.212 45.033474 0.431 52.018101 2.842 55.054153 9.13 55.05719 0.193 57.033398 9.456 57.036781 0.187 59.049049 1.114 67.028931 2.952 68.012932 2.801 69.044579 11.183 69.048828 0.229 71.023895 0.524 73.06459 0.594 83.048904 0.264 94.039871 4.712 95.023872 31.041 95.030136 0.498 95.03804 0.28 112.050484 100.0 112.058197 1.854 112.064781 1.082 112.068687 0.919 112.073685 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010131465 PEPMASS=212.103 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=MCE-DRUG NAME=zalcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 INCHIAUX=WREGKURFCTUGRC-POYBYMJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131465 SCANS=1741 55.05415 0.485 57.033527 0.089 73.064514 0.097 83.04895 0.23 95.024231 0.095 101.059616 1.5 112.031998 0.429 112.05043 100.0 112.05825 1.621 112.06469 1.163 112.068512 0.875 112.073898 0.38 112.079086 0.223 170.916397 0.096 173.527603 0.091 188.927704 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010131466 PEPMASS=212.103 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=MCE-DRUG NAME=zalcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 INCHIAUX=WREGKURFCTUGRC-POYBYMJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131466 SCANS=1742 55.054142 0.978 57.033413 0.2 59.049007 0.129 73.06459 0.208 83.048996 0.343 95.024063 0.238 101.05957 1.606 112.031998 0.412 112.050423 100.0 112.058144 1.875 112.064735 1.169 112.068474 0.842 112.073906 0.379 112.079353 0.19 188.926468 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010131467 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131467 SCANS=1743 41.038662 1.048 42.033871 2.909 43.041679 0.619 44.049484 1.459 46.065197 0.364 50.01516 0.394 51.02298 3.367 53.002258 0.093 53.038616 0.324 54.010098 0.082 55.017872 0.058 56.049465 1.682 57.057255 0.266 58.065102 2.689 62.015141 0.398 63.022953 3.653 65.038567 29.898001 65.040878 0.159 70.065018 1.09 71.072876 3.404 72.071228 0.177 72.080742 37.285 72.084732 0.663 72.087906 0.349 72.090134 0.335 77.038551 2.459 79.02124 0.152 79.054214 0.095 89.038536 0.09 90.046333 0.073 91.040863 0.325 91.046974 0.377 91.050812 0.2 91.054161 100.0 91.056793 0.913 91.05983 1.206 91.064316 1.401 91.067337 0.881 91.071396 0.42 91.075089 0.19 93.069794 2.513 95.049095 4.997 103.054184 1.086 105.04464 0.633 107.049088 0.147 108.056976 0.082 119.049042 0.259 121.064758 3.101 133.064896 0.22 134.956528 0.124 135.080399 0.111 135.104324 0.181 149.083572 0.295 149.715668 0.192 150.951431 0.179 164.090576 0.124 164.09906 0.08 164.107132 16.912001 164.123245 0.124 173.523865 0.141 256.169769 32.671001 256.231903 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010131468 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131468 SCANS=1744 42.033813 1.622 43.041576 0.253 44.049477 1.459 46.065212 0.364 56.049389 0.837 57.057255 0.266 58.065083 2.689 65.038414 3.23 70.065002 1.09 71.072838 3.372 72.071228 0.177 72.080742 37.285 72.084732 0.663 72.087906 0.349 72.090134 0.335 77.038506 0.234 79.02124 0.152 91.040863 0.325 91.046829 0.377 91.054123 100.0 91.059662 1.206 91.064316 1.401 91.067352 0.881 91.071396 0.42 91.075089 0.19 93.069687 2.039 95.048973 1.348 103.054108 0.658 105.044434 0.217 119.048973 0.259 121.064735 1.989 133.065002 0.22 134.956528 0.124 135.104324 0.181 149.083618 0.217 150.951431 0.179 164.090576 0.124 164.107193 16.912001 164.123245 0.124 256.169769 32.671001 256.231903 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010131469 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131469 SCANS=1745 42.033787 1.622 43.041576 0.253 44.049416 1.459 46.065147 0.148 56.049355 0.837 57.057232 0.266 58.065002 2.689 65.038406 3.23 70.064926 1.09 71.072754 3.372 72.080566 10.37 72.085388 0.171 72.087624 0.183 77.038506 0.234 79.02124 0.152 91.046829 0.377 91.054024 100.0 91.060287 1.206 91.064247 1.401 91.067169 0.881 91.071373 0.42 91.075089 0.19 93.069679 2.039 95.048973 1.348 103.054108 0.658 105.044434 0.217 121.064674 1.989 149.083618 0.217 164.107086 1.001 END IONS BEGIN IONS TITLE=CCMSLIB00010131470 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131470 SCANS=1746 42.034042 0.292 44.049595 0.814 46.065258 0.546 56.049549 0.285 57.057297 0.197 58.065201 2.106 65.038612 0.292 70.065125 0.771 71.072975 2.368 72.080788 53.487999 72.090134 0.502 91.040886 0.486 91.05423 100.0 91.059196 1.8 91.064499 0.781 91.067642 0.837 91.071442 0.347 93.069817 0.277 119.049225 0.389 121.064919 1.413 133.065002 0.33 134.956528 0.186 135.104324 0.271 150.951431 0.268 164.107239 25.337 256.169952 8.541 END IONS BEGIN IONS TITLE=CCMSLIB00010131471 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131471 SCANS=1747 44.049568 0.618 46.065189 0.683 58.065193 1.201 70.065079 0.502 71.072983 1.228 72.071228 0.474 72.080742 100.0 72.084564 1.777 72.088058 0.936 91.04081 0.366 91.054207 78.352997 91.05928 1.407 119.048485 0.35 121.06443 0.458 164.090576 0.333 164.107147 39.492001 164.123245 0.332 256.169739 87.625 256.231903 0.495 END IONS BEGIN IONS TITLE=CCMSLIB00010131472 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131472 SCANS=1748 42.033787 1.622 43.041569 0.253 44.049416 1.459 46.065147 0.148 56.049358 0.837 57.057232 0.266 58.065014 2.689 65.038414 3.23 70.064964 1.09 71.072769 3.372 72.080582 10.37 72.08532 0.171 72.087624 0.183 77.038506 0.234 79.021561 0.137 91.046829 0.377 91.054031 100.0 91.060211 1.206 91.064262 1.401 91.067154 0.881 91.071373 0.42 91.075089 0.19 93.069702 2.039 95.049004 1.348 103.054115 0.658 105.044434 0.217 121.064705 1.989 149.083618 0.217 164.107025 1.001 END IONS BEGIN IONS TITLE=CCMSLIB00010131473 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131473 SCANS=1749 42.034042 0.292 44.049583 0.814 46.065258 0.546 56.049549 0.285 57.057297 0.197 58.065201 2.106 65.038612 0.292 70.065117 0.771 71.072975 2.368 72.08078 53.487999 72.088234 0.434 72.090134 0.502 91.040894 0.486 91.054222 100.0 91.059196 1.8 91.064499 0.781 91.067627 0.837 91.071442 0.347 93.069817 0.277 119.049316 0.389 121.064873 1.413 133.065002 0.33 134.956528 0.186 135.104324 0.271 150.951431 0.268 164.107224 25.337 256.169922 8.541 END IONS BEGIN IONS TITLE=CCMSLIB00010131474 PEPMASS=256.17 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=MCE-DRUG NAME=BEPHENIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CCOc1ccccc1)Cc1ccccc1 INCHI=InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 INCHIAUX=AVWWVJUMXRXPNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131474 SCANS=1750 44.049568 0.618 46.065189 0.683 58.065186 1.201 70.065079 0.502 71.072983 1.228 72.071228 0.474 72.080734 100.0 72.084564 1.777 72.088058 0.936 72.09005 0.803 91.04081 0.366 91.054199 78.352997 91.059364 1.407 119.048485 0.35 121.06443 0.458 164.107132 39.492001 256.169708 87.625 256.231903 0.495 END IONS BEGIN IONS TITLE=CCMSLIB00010131475 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131475 SCANS=1751 43.265484 0.219 50.015129 0.862 51.022945 6.274 52.030758 4.426 54.03381 0.401 63.022911 0.185 68.005638 0.146 70.021294 0.547 70.994949 0.082 74.01506 1.653 75.022903 0.825 76.018135 0.13 76.030716 0.41 77.038559 0.104 78.029594 0.076 78.033768 54.918999 78.035866 0.876 78.03849 0.464 78.041809 0.426 78.04409 0.222 79.041656 0.099 80.049393 0.055 81.013474 0.129 83.029076 0.088 86.015038 0.121 87.022873 0.246 90.046371 0.072 92.049355 0.062 94.021301 0.662 95.049049 0.102 96.036972 2.371 96.044243 15.846 96.050552 0.241 98.005814 0.374 98.015083 0.411 99.022903 1.328 100.018135 0.085 100.030724 0.531 102.033821 0.217 102.046387 0.136 103.054199 0.17 105.044655 0.131 107.029144 0.147 108.037071 0.157 113.039642 0.075 115.054245 0.735 117.069763 0.059 119.060371 0.149 120.036987 10.664 120.039185 0.133 120.041939 0.087 120.044373 0.252 121.032181 0.331 122.015076 0.139 122.040047 1.922 125.038574 2.21 126.000854 3.693 126.046387 3.096 127.008713 0.192 127.054214 0.428 128.049423 0.137 129.057281 0.097 130.039978 0.359 130.065079 0.502 131.060394 0.08 133.044815 0.995 134.04007 0.171 134.052689 0.189 135.060425 0.077 140.049622 0.152 141.995865 4.768 143.049194 0.633 144.037064 1.845 144.044296 0.054 145.044861 1.678 145.064774 1.139 146.040451 0.533 146.045761 0.335 146.052658 58.419998 146.055359 0.651 146.058823 0.364 146.062302 0.395 146.065414 0.08 147.047928 0.372 147.060471 0.904 149.038574 0.064 149.707581 0.099 149.715378 0.326 149.717712 0.19 149.723129 0.118 149.731903 0.058 150.046463 0.149 151.041763 0.124 152.049561 0.409 153.044724 0.309 153.057358 0.862 154.039963 0.114 154.065231 0.838 155.060333 0.705 158.040176 0.167 160.055786 5.587 161.063614 0.629 163.055466 1.116 164.050735 0.269 170.060242 0.209 171.048096 0.196 172.047256 0.137 172.055893 20.059 172.06459 0.13 173.028214 0.327 173.044403 0.093 173.047485 0.098 173.0513 0.98 173.054764 0.576 173.056808 0.487 173.060242 1.254 173.063705 100.0 173.072556 0.709 173.075043 0.229 173.099335 0.32 173.521301 0.085 173.523834 0.175 173.527069 0.146 174.046631 0.256 174.071472 0.212 175.054352 0.079 176.06221 0.301 177.070053 0.057 181.044952 0.186 187.054688 0.058 188.045685 0.062 188.050812 5.455 189.058594 3.145 193.064911 0.062 194.052673 0.086 196.068298 0.101 203.07309 0.093 204.081024 0.214 207.060547 0.053 222.071747 0.262 223.079559 0.081 224.087357 0.284 229.075943 0.057 231.091949 0.186 234.07164 0.099 236.074631 0.237 249.082397 0.286 250.090302 0.352 251.098129 6.256 314.973846 0.309 314.991486 0.23 315.038818 0.066 315.06015 43.528999 315.128876 0.25 315.145966 0.329 315.170563 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010131476 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131476 SCANS=1752 43.264553 0.213 50.015018 1.043 51.022842 4.952 52.030628 4.16 54.033707 0.504 78.033638 46.159 78.038483 0.845 78.041809 0.775 78.04409 0.405 96.04422 28.860001 96.050552 0.438 98.005684 0.668 119.06031 0.272 120.037148 0.495 121.032104 0.403 122.040039 0.359 126.000801 2.231 130.064957 0.257 133.04483 0.937 134.052719 0.31 140.049759 0.216 141.995926 2.136 144.037048 0.933 145.064606 0.461 146.052612 38.688999 146.06282 0.719 147.060394 0.389 153.057281 1.061 154.065414 0.703 155.060379 0.266 160.055756 3.576 161.063629 0.979 172.055908 19.382999 173.028214 0.595 173.063751 100.0 173.099335 0.583 173.528015 0.265 174.071548 0.302 188.050873 5.58 189.058624 3.166 251.098282 3.639 314.973846 0.563 314.991486 0.419 315.06015 79.278 315.128876 0.455 315.145966 0.599 315.170563 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010131477 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131477 SCANS=1753 43.264553 0.213 50.015018 1.043 51.022842 4.952 52.030628 4.16 54.033707 0.504 78.033615 46.159 78.038483 0.845 78.041809 0.775 78.04409 0.405 96.044205 28.860001 96.050552 0.438 98.005684 0.668 119.06031 0.272 120.037148 0.495 121.032104 0.403 122.040039 0.359 126.000717 2.047 130.064957 0.257 133.04483 0.937 134.052719 0.31 140.049759 0.216 144.037048 0.933 145.064606 0.461 146.052612 38.688999 146.06282 0.719 147.06015 0.236 153.057281 1.061 154.065414 0.703 155.060379 0.266 160.055695 3.576 161.063599 0.979 172.055908 19.382999 173.028214 0.595 173.063705 100.0 173.099335 0.583 174.071548 0.302 188.051193 0.299 189.058792 0.404 END IONS BEGIN IONS TITLE=CCMSLIB00010131478 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131478 SCANS=1754 78.03392 0.757 96.044395 0.282 126.00061 0.866 141.995926 0.674 160.055557 1.09 173.063705 15.15 188.050705 2.751 189.058578 1.484 251.098114 1.399 314.973785 0.71 314.99115 0.528 315.060028 100.0 315.128876 0.574 315.145966 0.755 315.170563 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010131479 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131479 SCANS=1755 78.03389 5.672 96.044449 2.688 126.000931 3.953 141.995926 3.784 147.060532 0.689 160.055893 5.7 161.063705 0.74 173.063858 81.887001 173.528015 0.47 188.050919 9.885 189.058624 5.609 251.098343 6.447 314.973907 0.769 314.991943 0.528 315.060303 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131480 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131480 SCANS=1756 40.353943 1.093 40.356091 1.741 41.038647 0.767 42.033901 10.879 50.015141 0.53 51.022968 2.58 52.018211 1.705 53.026039 2.198 53.038609 2.146 54.033817 0.541 56.049496 2.478 57.013447 0.415 61.280117 0.21 62.015156 0.418 63.022919 3.318 65.038551 28.950001 67.041649 0.249 67.054176 0.499 68.049446 33.198002 68.05162 0.3 70.064926 0.499 74.015106 0.582 75.022934 0.626 76.030739 0.645 77.038574 0.504 78.046379 0.964 79.054176 0.284 80.049446 2.198 81.044685 2.313 82.065094 3.809 83.029129 0.555 84.080841 0.244 87.022972 0.455 89.038551 2.969 90.046425 0.196 91.050827 0.222 91.054169 68.177002 91.056992 0.708 91.059883 0.495 92.049431 0.401 93.04467 1.796 94.065125 2.375 95.049126 1.395 95.060349 0.797 96.036934 0.299 97.075966 1.951 98.015076 0.324 99.01033 0.622 99.022919 0.288 100.01815 1.64 102.046356 1.551 103.054169 1.421 105.044693 0.272 105.069695 2.601 107.06031 0.692 109.044762 0.248 109.071541 0.291 109.076004 48.917999 109.080345 0.272 110.040024 8.526 110.06002 0.246 110.083801 0.277 113.03952 1.071 115.054207 11.501 116.061989 7.078 117.057243 0.307 118.028709 0.239 119.060272 0.233 119.085449 1.174 121.032196 0.485 122.014893 0.173 122.040009 1.131 122.071297 0.759 123.035278 1.088 124.055733 0.3 124.086884 0.286 126.046349 0.518 128.0495 0.291 128.062027 1.441 129.069778 9.571 130.065079 0.249 131.085464 56.641998 131.087952 0.367 131.091293 0.523 131.095123 0.519 132.08078 0.691 133.064972 0.596 133.100983 0.55 134.071198 0.431 135.035202 0.352 136.043167 0.364 136.055542 0.381 137.050919 2.857 138.034943 0.347 139.054199 0.429 140.049438 0.691 146.0401 0.378 147.035263 5.247 147.047791 0.289 148.030533 1.026 148.055695 1.995 148.112 0.613 149.050949 1.937 149.695923 0.226 149.703568 0.323 149.708481 0.498 149.710938 0.548 149.712921 0.749 149.715775 1.155 149.718384 0.664 149.724823 0.445 149.731415 0.317 151.053986 0.314 151.066681 0.324 152.061813 0.28 155.060364 0.488 156.080688 0.518 157.088562 0.837 160.043152 0.356 160.055664 0.237 161.050934 0.434 162.046219 0.784 163.06662 0.24 165.045929 1.749 169.076202 0.49 172.055573 0.299 173.051086 5.28 173.521469 0.379 173.524292 0.69 173.526428 0.226 174.058914 3.121 175.066757 5.605 176.062057 0.312 180.055573 0.277 181.089676 0.481 186.058838 0.283 186.127777 0.789 187.066681 0.623 189.082413 0.884 195.079224 0.246 195.104431 0.777 196.087082 0.663 198.102341 0.474 199.066681 0.591 200.061966 13.221 201.069824 12.746 210.128891 0.481 214.077744 3.427 215.085571 2.033 216.069046 0.496 216.081024 0.766 216.086884 0.233 216.093369 61.755001 216.105423 0.312 216.117569 0.504 217.08873 0.452 217.101074 1.681 218.109131 0.658 223.098236 0.467 225.113663 0.286 226.077713 0.326 227.153488 0.484 228.093445 1.535 229.088348 0.349 229.101105 0.752 231.104187 2.173 232.11235 1.424 233.119949 13.739 243.104202 3.019 244.112183 0.307 245.105103 0.649 245.119812 100.0 245.131577 0.413 245.134613 0.663 245.138885 0.346 245.142319 0.768 246.127625 3.029 257.119751 1.129 333.151978 0.555 363.197815 76.313004 363.250122 0.486 363.303528 0.596 END IONS BEGIN IONS TITLE=CCMSLIB00010131481 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131481 SCANS=1757 40.353943 1.432 40.356091 2.281 42.033962 0.614 53.038593 1.172 56.049347 0.723 68.049309 4.857 70.064926 0.654 81.044586 1.248 82.064995 1.729 91.054031 43.834 91.059883 0.648 94.065147 0.985 95.060356 0.746 97.075943 2.556 103.054153 1.862 105.069672 3.408 109.075874 24.577999 115.05407 2.539 116.06192 9.275 119.085449 1.539 128.062088 0.631 129.069763 12.541 131.085403 38.41 131.095123 0.68 132.080826 0.756 133.065033 0.781 133.100983 0.72 137.050858 1.948 148.112 0.803 149.050873 0.671 156.080688 0.679 157.088562 1.097 173.52565 0.851 175.066772 2.891 181.089676 0.63 186.127777 1.034 195.104431 1.019 198.102341 0.621 201.069931 2.298 210.128891 0.63 216.069046 0.65 216.093323 24.070999 216.117569 0.66 217.101074 2.203 218.109192 0.862 227.153488 0.634 228.093597 1.368 229.101105 0.985 231.104187 2.847 232.11235 1.865 233.119949 18.004 243.104187 3.956 245.119888 66.953003 245.142319 1.006 246.12764 3.939 257.119751 1.479 333.151978 0.727 363.197815 100.0 363.250122 0.636 363.303528 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131482 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131482 SCANS=1758 42.033962 0.917 53.038593 1.751 56.049347 1.079 68.049309 7.255 70.064926 0.977 81.044586 1.864 82.064995 2.583 91.054031 65.471001 91.059883 0.968 94.065147 1.471 95.060356 1.114 97.075943 3.818 103.054153 2.782 105.069672 5.09 109.075874 36.709999 115.05407 3.792 116.06192 13.853 119.085449 2.299 128.062088 0.943 129.069763 18.732 131.085403 57.368999 131.095123 1.016 132.080826 1.129 133.065033 1.167 133.100983 1.076 137.050858 2.909 148.112 1.199 149.050873 1.003 156.080688 1.014 157.088562 1.638 173.52565 1.271 173.52742 1.11 175.066772 4.317 181.089676 0.942 186.127777 1.544 195.104431 1.521 198.102341 0.927 201.069931 3.432 210.128891 0.941 216.069046 0.97 216.093323 35.952999 216.117569 0.986 217.101074 3.291 218.109192 1.288 227.153488 0.947 228.093597 2.043 229.101105 1.472 231.104187 4.252 232.11235 2.786 233.119949 26.891001 243.104187 5.909 245.119888 100.0 245.142319 1.503 246.12764 5.883 257.119751 2.209 333.151978 1.086 363.197754 9.044 END IONS BEGIN IONS TITLE=CCMSLIB00010131483 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131483 SCANS=1759 40.353943 1.432 40.356091 2.281 245.119934 1.022 363.197815 100.0 363.250122 0.636 363.303528 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131484 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131484 SCANS=1760 42.033962 0.92 53.038567 1.756 56.049347 1.083 68.049332 7.279 70.064934 0.98 81.044609 1.871 82.06498 2.462 91.054047 65.683998 91.059883 0.971 94.065048 1.403 95.060356 1.117 97.07592 3.46 103.054192 2.791 105.069725 5.106 109.075874 36.830002 115.054016 2.581 116.061913 13.898 119.085373 2.306 129.069748 18.729 131.085403 57.556 131.095123 1.019 132.081161 1.083 133.065033 1.171 133.100952 1.079 137.050766 2.556 148.111862 1.203 149.050873 1.006 156.080505 0.932 157.088272 1.644 173.524841 1.276 175.066727 4.262 181.089676 0.945 186.127792 1.549 195.104507 1.343 198.102341 0.93 201.069809 3.315 216.093231 36.07 216.117569 0.989 217.101364 2.646 227.153488 0.95 228.094086 1.358 229.101105 1.476 231.104263 3.548 232.112427 2.795 233.119858 26.978001 243.104156 5.928 245.119797 100.0 245.142319 1.508 246.127701 5.005 257.11969 2.217 333.152374 1.089 363.197693 6.773 END IONS BEGIN IONS TITLE=CCMSLIB00010131485 PEPMASS=363.198 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=MCE-DRUG NAME=Revaprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131485 SCANS=1761 40.353943 1.432 40.356091 2.281 245.119934 1.022 363.197784 100.0 363.303528 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131486 PEPMASS=447.138 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=MCE-DRUG NAME=Nesbuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131486 SCANS=1762 44.049541 41.042 58.028599 8.887 70.064919 16.540001 81.974594 8.044 98.005821 1.938 106.064766 4.351 109.044823 2.246 123.02388 26.511 136.055756 2.125 143.073029 1.876 149.71434 10.611 149.717453 8.757 161.016953 2.713 173.518311 4.834 173.52298 6.873 173.525879 4.988 174.012283 4.47 184.076218 1.966 186.012238 25.58 195.066711 1.904 197.076294 2.286 201.023254 2.836 203.038849 1.945 213.077316 2.418 222.071518 4.081 223.079529 9.864 224.087051 4.489 227.038635 6.517 228.034195 14.104 229.054169 10.001 233.076447 2.797 235.079453 10.503 236.087265 7.286 237.095261 8.051 238.10318 6.645 244.065186 28.443001 245.060593 8.088 249.09523 2.595 250.102859 31.367001 251.074493 3.884 251.110718 2.481 252.118423 40.568001 254.049713 6.471 264.082001 9.546 265.089905 9.191 266.097198 4.521 269.060913 3.563 271.076385 100.0 278.098175 24.375 280.113617 21.129 292.07724 3.842 297.092987 6.317 298.087616 8.298 306.092957 23.125999 314.118652 92.343002 321.104156 5.099 323.119415 10.545 337.135468 58.483002 340.097748 44.472 368.153656 65.552002 447.141388 9.191 END IONS BEGIN IONS TITLE=CCMSLIB00010131487 PEPMASS=447.138 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=MCE-DRUG NAME=Nesbuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131487 SCANS=1763 44.049366 5.427 58.028477 8.887 70.064781 16.540001 106.064766 4.351 123.02359 20.007 173.518311 4.834 173.521149 5.83 186.011948 7.997 223.079742 5.75 224.086609 4.489 227.038254 6.517 228.034134 14.104 229.05368 10.001 235.079285 7.204 236.087173 6.988 237.095459 6.093 238.10321 6.645 244.064987 28.443001 245.060562 8.088 250.102829 31.367001 252.118317 40.568001 254.049744 6.471 264.081726 9.152 265.089783 9.191 266.096863 4.521 269.060913 3.563 271.076385 100.0 278.098236 24.375 280.113556 19.568001 297.092987 6.317 298.087921 8.298 306.092926 20.535999 314.118652 92.343002 321.104523 5.099 323.119415 10.545 337.135559 58.483002 340.098114 44.472 368.153656 65.552002 447.141388 9.191 END IONS BEGIN IONS TITLE=CCMSLIB00010131488 PEPMASS=447.138 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=MCE-DRUG NAME=Nesbuvir (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131488 SCANS=1764 44.049366 5.427 58.028477 8.887 70.064781 16.540001 106.064766 4.351 123.02359 20.007 173.521606 5.83 186.011948 7.997 223.079742 5.75 224.086609 4.489 227.038254 6.517 228.034134 14.104 229.05368 10.001 235.079285 7.204 236.087173 6.988 237.095459 6.093 238.10321 6.645 244.064987 28.443001 245.060562 8.088 250.102829 31.367001 252.118317 40.568001 254.049744 6.471 264.081726 9.152 265.089783 9.191 266.096863 4.521 269.060913 3.563 271.076324 100.0 278.098236 24.375 280.113495 19.568001 297.092987 6.317 298.08783 8.298 306.092865 20.535999 321.104523 5.099 337.136108 5.207 END IONS BEGIN IONS TITLE=CCMSLIB00010131489 PEPMASS=447.138 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=MCE-DRUG NAME=Nesbuvir (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131489 SCANS=1765 173.518311 8.266 271.076569 96.32 280.113708 10.774 298.088043 13.568 306.093079 12.058 314.118988 92.384003 323.119293 18.031 337.135498 100.0 340.098389 76.042999 368.154266 74.035004 END IONS BEGIN IONS TITLE=CCMSLIB00010131490 PEPMASS=447.138 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=MCE-DRUG NAME=Nesbuvir (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131490 SCANS=1766 173.52063 5.556 271.076111 11.4 314.118469 100.0 323.11972 4.23 337.135529 10.181 340.097565 25.115999 368.153229 70.987 447.141388 9.953 END IONS BEGIN IONS TITLE=CCMSLIB00010131491 PEPMASS=443.233 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=MCE-DRUG NAME=RHODAMINE 6G [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C INCHI=InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 INCHIAUX=IWWWBRIIGAXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131491 SCANS=1767 149.707001 3.805 149.714813 13.928 149.717377 12.288 149.720657 4.818 149.727921 2.614 173.52327 6.836 173.526825 6.605 173.529617 3.408 327.148346 3.214 341.166138 11.563 386.163971 14.568 415.201996 100.0 443.234406 43.448002 END IONS BEGIN IONS TITLE=CCMSLIB00010131492 PEPMASS=443.233 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=MCE-DRUG NAME=RHODAMINE 6G [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C INCHI=InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 INCHIAUX=IWWWBRIIGAXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131492 SCANS=1768 173.526825 14.596 173.529617 7.532 327.148346 7.102 341.166138 25.552999 386.163971 32.195 415.203033 100.0 443.234406 96.018997 END IONS BEGIN IONS TITLE=CCMSLIB00010131493 PEPMASS=443.233 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=MCE-DRUG NAME=RHODAMINE 6G [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C INCHI=InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 INCHIAUX=IWWWBRIIGAXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131493 SCANS=1769 173.526825 14.596 173.529617 7.532 327.148346 7.102 341.166138 25.552999 386.163971 32.195 415.203033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131494 PEPMASS=443.233 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=MCE-DRUG NAME=RHODAMINE 6G [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C INCHI=InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 INCHIAUX=IWWWBRIIGAXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131494 SCANS=1770 173.526825 14.596 341.166168 25.552999 386.163727 32.195 415.203033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131495 PEPMASS=443.233 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=MCE-DRUG NAME=C.I. Pigment Red 81 [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1cc2[o+]c3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c2cc1C INCHI=InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1 INCHIAUX=BRIVWQJCHBUVLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131495 SCANS=1771 149.707001 3.805 149.714813 13.928 149.717377 12.288 149.720657 4.818 149.727921 2.614 173.52327 6.836 173.526825 6.605 173.529617 3.408 327.148346 3.214 341.166138 11.563 386.163971 14.568 415.201996 100.0 443.234406 43.448002 END IONS BEGIN IONS TITLE=CCMSLIB00010131496 PEPMASS=443.233 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=MCE-DRUG NAME=C.I. Pigment Red 81 [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1cc2[o+]c3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c2cc1C INCHI=InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1 INCHIAUX=BRIVWQJCHBUVLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131496 SCANS=1772 173.526825 14.596 173.529617 7.532 327.148346 7.102 341.166138 25.552999 386.163971 32.195 415.203033 100.0 443.234406 96.018997 END IONS BEGIN IONS TITLE=CCMSLIB00010131497 PEPMASS=443.233 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=MCE-DRUG NAME=C.I. Pigment Red 81 [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1cc2[o+]c3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c2cc1C INCHI=InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1 INCHIAUX=BRIVWQJCHBUVLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131497 SCANS=1773 173.526825 14.596 173.529617 7.532 327.148346 7.102 341.166138 25.552999 386.163971 32.195 415.203033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131498 PEPMASS=443.233 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=MCE-DRUG NAME=C.I. Pigment Red 81 [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1cc2[o+]c3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c2cc1C INCHI=InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1 INCHIAUX=BRIVWQJCHBUVLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131498 SCANS=1774 173.526825 14.596 341.166168 25.552999 386.163727 32.195 415.203033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131509 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c([nH]cn2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131509 SCANS=1785 40.018265 0.353 41.026054 0.161 42.03384 26.43 42.038025 0.32 45.266548 0.173 45.268921 0.255 52.018204 0.155 54.021248 2.157 54.033768 0.267 55.029045 0.52 57.044735 0.394 57.934589 0.859 66.021217 0.138 67.028992 0.987 68.036812 0.498 69.044594 25.211 69.04689 0.203 69.048981 0.519 69.051132 0.411 69.05336 0.285 79.029015 0.138 80.013077 0.18 81.044586 0.568 82.016121 0.117 83.023849 1.403 93.044441 0.296 94.039841 0.755 95.023926 0.35 96.055527 18.473 96.059196 0.176 96.062241 0.237 96.066429 0.293 97.039543 0.993 108.055458 0.431 109.026993 2.505 110.07119 0.377 113.034203 0.268 116.971741 0.859 120.055473 0.221 122.035049 0.095 124.050461 56.412998 124.052818 0.842 124.055824 0.47 124.059311 0.681 124.061562 0.19 124.066788 0.501 124.071465 0.416 137.082199 0.533 139.987854 0.294 140.045227 0.388 142.04834 0.178 142.061066 6.22 149.71579 0.263 181.034439 0.676 181.042099 0.494 181.072159 100.0 181.101425 0.543 181.109818 0.621 181.120819 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010131510 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c([nH]cn2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131510 SCANS=1786 42.033749 25.733 42.035881 0.746 42.038025 0.32 45.266548 0.173 45.268921 0.255 54.021019 0.247 54.033669 0.267 55.028965 0.41 57.934589 0.859 67.028831 0.434 68.036659 0.345 69.044479 25.211 69.048981 0.519 69.051132 0.411 69.05336 0.285 81.044495 0.568 83.02375 1.403 93.044441 0.296 94.039795 0.755 95.023781 0.283 96.055389 18.473 96.062241 0.237 96.066429 0.293 97.039429 0.993 108.055328 0.338 109.026909 2.006 110.071175 0.377 113.034203 0.268 116.971741 0.859 120.055473 0.221 124.050392 51.363998 124.059311 0.681 124.061562 0.19 124.066788 0.501 124.071465 0.416 137.082199 0.533 139.987854 0.294 140.045227 0.388 142.04834 0.178 142.06105 6.22 181.034439 0.676 181.042099 0.494 181.072159 100.0 181.101425 0.543 181.109818 0.621 181.120819 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010131511 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c([nH]cn2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131511 SCANS=1787 42.03376 100.0 42.035892 2.899 42.036915 2.13 42.038025 1.245 54.021019 0.959 54.033669 1.036 55.028965 1.591 57.934608 3.336 67.028831 1.686 68.036659 1.34 69.044495 97.971001 69.048965 2.015 69.051125 1.598 69.05336 1.108 81.044502 2.209 83.023758 5.453 93.044418 1.146 94.039818 2.934 95.023781 1.099 96.055397 52.971001 97.039429 3.688 108.055466 0.665 109.026894 7.794 124.0504 62.036999 124.059059 0.669 124.061562 0.739 140.045258 1.507 142.06102 8.614 181.072083 1.153 END IONS BEGIN IONS TITLE=CCMSLIB00010131512 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c([nH]cn2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131512 SCANS=1788 42.033886 0.173 45.266548 0.173 45.268921 0.255 69.044533 0.395 96.055351 0.977 116.971687 0.859 124.050392 23.343 124.059303 0.238 137.08226 0.533 139.987854 0.294 142.06102 1.767 181.034439 0.676 181.042099 0.494 181.072144 100.0 181.101425 0.543 181.109818 0.621 181.120819 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010131513 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c([nH]cn2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131513 SCANS=1789 42.033726 23.403999 42.035862 0.92 42.036797 0.694 57.934559 0.984 69.044464 32.599998 69.049011 0.716 69.05114 0.713 81.044472 0.516 83.023735 2.682 93.044464 0.577 94.039742 0.711 96.055389 35.966 96.062241 0.462 96.066429 0.571 97.039421 1.932 108.05526 0.658 109.026962 1.212 110.071175 0.733 113.034203 0.522 116.971855 0.853 120.055473 0.431 124.050392 100.0 124.05938 1.326 124.066788 0.974 124.071465 0.81 137.082108 0.77 140.045181 0.655 142.04834 0.346 142.061066 12.11 181.072281 12.751 END IONS BEGIN IONS TITLE=CCMSLIB00010131514 PEPMASS=186.016 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=MCE-DRUG NAME=dl-O-Phosphoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131514 SCANS=1790 42.033733 31.181999 42.035851 1.235 43.017719 0.947 55.934204 0.293 58.932629 1.926 59.940411 3.111 60.044155 0.846 70.028496 3.134 75.935387 0.141 77.950912 0.307 79.020844 0.364 88.039108 100.0 88.045166 1.158 88.048904 1.432 88.05162 0.952 98.983894 1.645 99.959175 0.253 100.966949 3.265 115.954063 0.135 116.961975 0.62 117.969597 0.671 118.977493 0.554 132.957199 0.317 140.010544 0.324 144.956879 1.031 149.704605 0.217 149.712479 0.352 149.715042 0.446 149.717636 0.15 149.720779 0.328 149.727112 0.25 162.967514 1.042 186.01651 3.586 END IONS BEGIN IONS TITLE=CCMSLIB00010131515 PEPMASS=186.016 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=MCE-DRUG NAME=dl-O-Phosphoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131515 SCANS=1791 42.033733 31.181999 42.035851 1.235 43.017719 0.947 55.934204 0.293 58.932442 0.506 59.940262 3.111 60.044155 0.846 70.028496 3.134 77.950783 0.302 79.020844 0.364 88.039108 100.0 88.045166 1.158 88.048904 1.432 88.05162 0.952 98.983894 1.645 100.966835 2.116 116.962029 0.62 117.969391 0.552 118.977463 0.554 132.957199 0.317 140.010544 0.324 144.956863 1.031 162.967514 1.042 186.01651 3.586 END IONS BEGIN IONS TITLE=CCMSLIB00010131516 PEPMASS=186.016 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=MCE-DRUG NAME=dl-O-Phosphoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131516 SCANS=1792 42.033726 100.0 42.035851 3.961 42.036812 2.787 43.017719 3.037 55.934204 0.938 58.932442 1.624 59.940262 9.978 60.044155 2.713 70.028419 10.05 77.950783 0.968 88.038986 50.166 98.983894 5.275 117.969391 1.771 END IONS BEGIN IONS TITLE=CCMSLIB00010131517 PEPMASS=186.016 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=MCE-DRUG NAME=dl-O-Phosphoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131517 SCANS=1793 42.033802 2.122 70.028557 1.784 88.039116 100.0 88.044922 1.024 88.048912 1.432 88.051636 0.952 100.966911 1.341 116.962067 0.423 118.977463 0.554 144.956848 1.031 162.967453 1.042 186.016571 3.586 END IONS BEGIN IONS TITLE=CCMSLIB00010131518 PEPMASS=186.016 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=MCE-DRUG NAME=dl-O-Phosphoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131518 SCANS=1794 42.033783 3.333 70.028564 2.116 79.020844 0.366 88.039116 100.0 88.045387 1.164 88.048904 1.368 88.051598 0.909 100.966789 2.128 116.961998 0.623 118.977463 0.477 132.957199 0.319 140.010544 0.326 144.956924 0.453 162.967651 0.49 186.01622 0.868 END IONS BEGIN IONS TITLE=CCMSLIB00010131519 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131519 SCANS=1795 40.018246 1.332 41.038574 0.343 42.033878 3.763 43.01783 1.434 43.02914 3.422 45.03344 1.247 54.033867 0.147 55.017742 2.877 55.029087 80.458 55.031128 0.347 57.033348 4.135 57.934799 0.204 61.010693 0.294 61.02829 0.911 63.997578 0.464 65.013397 0.335 67.029053 0.686 68.013062 1.305 69.033333 1.887 69.044655 3.831 71.012558 1.556 73.028221 1.349 79.021011 2.302 81.044678 0.278 82.03994 15.345 82.042137 0.276 83.024002 0.191 85.028152 1.043 93.008301 0.625 93.044678 0.255 94.039925 0.7 96.055534 2.5 97.028076 1.189 97.076111 0.296 98.034897 0.233 102.91468 0.162 108.055588 0.572 109.027061 0.323 110.030396 0.52 110.034874 100.0 110.038582 1.163 110.041481 0.315 110.07122 0.297 115.038895 1.009 120.05558 0.347 122.058647 0.182 122.941208 0.309 124.050499 9.972 127.061249 54.529999 127.070564 0.645 127.083092 0.478 128.039825 0.378 128.04541 63.764 128.047638 0.535 128.050735 0.503 128.054138 0.754 132.055573 0.222 133.049362 1.615 136.050201 0.432 136.951874 0.183 137.082138 0.625 142.061005 0.287 149.714371 0.392 149.717407 0.368 152.045395 1.025 152.951447 0.73 169.071854 1.01 170.056061 0.683 173.524643 0.271 181.072083 21.309 188.045563 0.152 194.056015 0.269 205.071991 0.405 206.056427 1.06 212.955643 0.301 223.083038 0.575 224.067368 1.0 242.07782 1.445 259.104553 1.391 260.088318 3.199 END IONS BEGIN IONS TITLE=CCMSLIB00010131520 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131520 SCANS=1796 41.038574 0.63 42.033775 1.061 43.017807 2.631 45.033428 2.287 55.017727 5.275 55.028965 5.823 57.033325 7.583 61.010693 0.539 61.028271 1.67 63.997578 0.851 69.033302 3.46 69.044518 1.901 71.012558 2.854 73.028198 2.473 79.020973 4.221 82.039757 4.696 85.028107 1.912 96.055382 2.148 97.028198 2.181 97.076111 0.542 110.034737 36.893002 110.042496 0.577 115.038895 1.85 122.941208 0.567 124.050446 4.582 127.061234 100.0 127.070564 1.182 127.083092 0.877 128.045303 76.791 128.054138 1.382 133.049362 2.962 136.050201 0.792 142.061005 0.522 152.045395 1.879 152.951462 0.929 169.071854 1.853 170.056061 1.253 173.524277 0.496 181.072205 10.949 194.056015 0.494 205.071991 0.742 206.056427 1.944 212.955643 0.552 223.083038 1.054 224.067368 1.834 242.07782 2.65 259.104553 2.55 260.088318 5.866 END IONS BEGIN IONS TITLE=CCMSLIB00010131521 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131521 SCANS=1797 57.033287 1.284 73.028053 0.66 79.02092 4.221 85.028015 0.627 97.028244 1.622 110.034691 23.861 115.038811 1.752 127.061211 100.0 127.070625 1.182 127.083183 0.877 128.045242 25.212 133.049332 2.962 152.045563 0.664 152.951233 0.733 169.071808 1.853 170.05632 0.715 181.072174 10.949 205.071991 0.742 206.056198 1.944 212.955643 0.552 223.083038 1.054 224.067032 1.834 242.077789 2.65 259.104553 2.55 260.088196 5.866 END IONS BEGIN IONS TITLE=CCMSLIB00010131522 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131522 SCANS=1798 41.038574 0.82 42.033775 1.382 43.017807 3.426 45.033428 2.978 55.017727 6.87 55.028965 7.583 57.033348 9.875 61.010693 0.702 61.028271 2.175 63.997578 1.108 69.033302 4.506 69.044518 2.476 71.012558 3.716 73.028244 3.221 79.021042 4.729 82.039757 6.115 85.028168 2.49 96.055382 2.797 97.028183 1.319 97.076111 0.706 110.034775 48.043999 110.042488 0.751 122.941208 0.738 124.050446 5.967 128.045334 100.0 128.054062 1.8 136.050201 1.032 142.061005 0.68 152.04541 1.382 181.072327 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010131523 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131523 SCANS=1799 55.017723 1.027 57.03326 2.522 73.028198 1.761 79.020958 5.625 85.028069 2.074 97.028175 2.965 110.034721 43.501999 110.042511 0.713 115.038979 2.514 127.061264 100.0 127.070457 0.974 127.082962 0.796 128.045288 58.390999 128.054291 0.885 133.049393 3.67 152.045334 2.554 152.95163 1.262 169.071945 0.993 170.055923 1.703 173.524277 0.674 181.072235 14.688 194.056015 0.671 206.056656 2.53 224.067749 2.196 242.077866 2.691 260.088531 4.066 END IONS BEGIN IONS TITLE=CCMSLIB00010131524 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131524 SCANS=1800 41.038616 4.17 42.033882 11.521 43.04171 12.785 44.049538 0.93 44.979408 3.565 46.995029 12.031 49.010704 2.605 54.033848 0.792 55.017838 42.456001 56.013107 25.525 56.04945 2.376 57.987202 0.945 58.028744 0.988 58.995003 2.233 60.002804 1.115 61.010639 5.373 68.049477 0.287 73.010582 3.791 73.028351 2.466 74.005821 5.121 74.023575 32.812 74.989899 1.06 75.013657 3.387 75.026215 48.071999 75.028694 0.388 76.039268 0.479 77.005524 2.06 83.060333 4.18 84.044266 34.299 86.005859 0.299 86.023605 1.101 87.013687 0.767 88.021507 1.329 88.03923 0.493 89.02932 0.815 90.037125 35.292999 90.039856 0.413 91.021133 2.073 100.039261 0.346 101.005501 5.814 102.01844 0.458 102.037132 5.058 107.060448 0.301 109.07605 0.298 112.039223 23.757 112.041656 0.358 119.016098 4.928 128.034164 0.429 129.065796 5.646 130.04982 54.403 130.052231 0.492 130.055252 0.327 134.026993 2.187 148.042618 6.192 149.713379 0.32 149.716187 1.491 149.717819 0.592 153.065735 0.4 173.520447 0.653 173.523895 0.832 173.526245 0.736 176.037659 100.0 176.050934 1.806 176.055832 0.694 193.064209 30.903 201.069412 0.613 229.064377 1.142 247.07489 7.96 259.07486 1.601 322.106995 4.384 END IONS BEGIN IONS TITLE=CCMSLIB00010131525 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131525 SCANS=1801 41.038486 0.755 42.033772 1.628 43.041599 1.85 46.994949 1.976 55.017712 9.215 56.013107 0.634 56.049358 2.376 61.010529 1.049 73.01046 2.595 73.028214 0.606 74.005623 3.068 74.023438 7.342 75.013344 1.059 75.026077 12.801 83.060196 1.011 84.044189 34.299 90.037003 35.292999 91.020958 0.725 101.005409 1.557 102.037041 1.967 112.039154 5.546 119.016136 0.831 129.065552 1.151 130.049744 13.3 148.042542 0.869 173.520447 0.653 173.524017 0.832 173.526154 0.736 176.037613 100.0 176.050934 1.806 176.055832 0.694 193.064209 30.903 229.064331 1.142 247.074905 7.96 259.07486 1.601 322.106995 4.384 END IONS BEGIN IONS TITLE=CCMSLIB00010131526 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131526 SCANS=1802 41.038486 2.139 42.033772 4.614 43.041599 5.241 46.994949 5.599 55.017712 26.111 56.013107 1.797 56.049358 6.732 61.010529 2.972 73.01046 7.352 73.028214 1.718 74.005623 8.693 74.023438 20.802999 75.013344 2.999 75.026077 36.271999 83.060196 2.866 84.044182 97.181999 90.036987 100.0 91.020958 2.053 101.005409 4.41 102.037041 5.574 112.039154 15.714 119.016136 2.356 130.049774 22.406 148.042679 2.463 173.524017 2.357 176.037476 3.88 END IONS BEGIN IONS TITLE=CCMSLIB00010131527 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131527 SCANS=1803 84.044411 0.907 90.037132 21.777 130.049881 7.282 173.520447 0.737 176.037659 100.0 193.064224 34.844002 229.064148 0.711 247.074814 8.976 259.074463 1.805 322.106995 4.943 END IONS BEGIN IONS TITLE=CCMSLIB00010131528 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131528 SCANS=1804 75.026024 0.875 84.044205 2.764 90.036934 26.855 112.039131 0.782 129.065552 1.151 130.049667 13.3 148.042374 0.783 173.526154 0.736 176.037582 100.0 176.050934 1.806 176.055832 0.694 193.064163 15.273 229.064438 1.142 247.075058 5.264 259.075287 1.402 END IONS BEGIN IONS TITLE=CCMSLIB00010131529 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131529 SCANS=1805 41.038486 2.139 42.033794 4.614 43.041603 5.241 46.994892 5.599 55.017715 26.111 56.013107 1.797 56.049351 6.732 61.010529 2.972 73.010445 7.352 73.028214 1.718 74.005646 8.693 74.02343 20.802999 75.013344 2.999 75.026085 36.271999 83.060196 2.866 84.044182 97.181999 90.03698 100.0 91.020958 2.053 101.005432 4.41 102.037041 5.574 112.039154 15.714 119.016136 2.356 130.049774 22.406 148.042679 2.463 173.524017 2.357 176.037476 3.88 END IONS BEGIN IONS TITLE=CCMSLIB00010131530 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131530 SCANS=1806 84.044411 0.907 90.037155 21.777 130.04985 7.282 176.037628 100.0 193.064194 34.844002 229.064148 0.711 247.074707 8.976 259.074463 1.805 322.10672 4.943 END IONS BEGIN IONS TITLE=CCMSLIB00010131531 PEPMASS=322.107 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=MCE-DRUG NAME=S-Methylglutathione [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=QTQDDTSVRVWHMO-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131531 SCANS=1807 75.026024 0.875 84.044212 2.764 90.036942 26.855 112.039131 0.782 129.065552 1.151 130.049637 13.3 148.042374 0.783 176.037521 100.0 176.050934 1.806 193.064102 15.273 229.064438 1.142 247.07486 5.264 259.075287 1.402 END IONS BEGIN IONS TITLE=CCMSLIB00010131532 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131532 SCANS=1808 41.038651 0.281 42.033882 5.313 44.049561 0.301 53.038605 0.984 54.03384 2.832 55.054241 28.726999 56.013126 0.437 56.049465 29.858999 56.05241 0.262 57.069855 0.647 58.028759 0.431 65.038567 0.275 67.041672 0.251 67.054161 3.564 67.289955 0.195 68.049416 5.332 69.044754 0.239 69.057274 0.174 70.065063 0.561 74.023621 0.389 80.049416 4.238 81.057297 0.178 82.028702 4.804 82.052528 0.148 82.065056 4.647 83.072929 1.028 84.075188 0.184 84.077583 0.444 84.080704 93.374001 84.08329 0.974 84.086258 0.719 84.089684 0.522 85.039696 0.151 94.028702 0.159 95.060478 0.119 96.044388 0.401 97.039627 0.278 97.075935 2.315 98.060036 0.457 99.055222 0.895 99.091667 0.423 101.034492 0.529 101.107285 1.703 110.059975 1.029 111.055344 0.122 111.09169 0.181 112.075569 0.141 113.070885 0.362 115.08654 0.123 123.055328 0.371 124.063263 0.157 125.070938 0.795 127.086578 0.563 128.094391 0.257 140.034561 0.119 140.094315 0.123 141.065826 14.281 141.068542 0.28 143.081497 0.125 149.715485 0.649 149.717941 0.29 151.086578 0.3 152.094559 0.137 152.107025 0.159 158.092285 0.161 168.076813 0.426 169.060898 0.437 172.108063 0.12 173.517242 0.242 173.523926 0.387 173.525879 0.325 173.531174 0.27 179.117996 0.272 186.087463 5.758 191.11795 0.119 193.133682 0.161 194.141495 0.251 196.144562 0.433 198.087448 0.871 210.16066 0.128 224.139557 0.192 225.171371 0.348 235.131714 0.122 241.166153 0.214 251.150665 0.119 252.134445 6.08 269.139069 0.288 269.14386 0.809 269.147461 0.63 269.161011 100.0 269.174744 0.42 269.17804 0.582 269.228302 0.312 349.117706 1.289 END IONS BEGIN IONS TITLE=CCMSLIB00010131533 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131533 SCANS=1809 42.033752 2.468 53.038567 0.473 55.054081 11.446 56.049328 19.795 56.05241 0.515 57.069733 0.56 67.054024 3.345 68.049255 3.938 70.064888 0.449 80.04924 2.973 82.064903 4.079 84.080536 67.492996 84.086113 1.413 84.089684 1.026 97.07576 2.471 99.055099 0.959 101.034409 0.573 101.107147 1.148 110.059784 0.81 113.07077 0.516 125.070862 0.678 141.065765 12.536 173.517242 0.477 173.52594 0.638 173.531174 0.53 186.08754 3.541 225.171371 0.683 252.134674 2.627 269.16095 100.0 269.228302 0.614 349.117706 2.534 END IONS BEGIN IONS TITLE=CCMSLIB00010131534 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131534 SCANS=1810 42.033752 3.657 53.038567 0.7 55.054081 16.959 56.049328 29.329 56.05241 0.764 57.069733 0.83 67.054024 4.956 68.049255 5.835 70.064888 0.666 80.04924 4.404 82.064903 6.044 84.080551 100.0 84.086113 2.094 84.089684 1.52 97.07576 3.661 99.055099 1.42 101.034409 0.849 101.107147 1.701 110.059784 1.2 113.07077 0.765 125.070862 1.005 141.065765 18.573 173.517242 0.706 173.531326 0.725 186.08754 5.247 252.13475 3.893 269.161652 2.061 END IONS BEGIN IONS TITLE=CCMSLIB00010131535 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131535 SCANS=1811 84.08049 0.806 173.526184 0.569 173.531021 0.545 269.16095 100.0 269.228424 0.588 349.117889 2.604 END IONS BEGIN IONS TITLE=CCMSLIB00010131536 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131536 SCANS=1812 84.080368 3.299 173.525742 0.638 225.171371 0.683 252.13446 0.979 269.16098 100.0 269.22821 0.614 349.117035 0.661 END IONS BEGIN IONS TITLE=CCMSLIB00010131537 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131537 SCANS=1813 42.033749 3.543 55.054092 16.959 56.049335 29.327 67.054054 4.759 68.049271 5.835 80.049248 4.404 82.064941 5.928 84.080574 100.0 84.08609 1.893 84.089714 1.52 97.075775 3.661 99.055107 1.341 101.034592 0.818 101.107193 1.701 110.059814 1.145 113.07077 0.765 125.070793 0.984 141.065781 17.973 173.517242 0.706 186.087631 4.904 252.134903 3.893 269.161987 1.829 END IONS BEGIN IONS TITLE=CCMSLIB00010131538 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131538 SCANS=1814 84.080414 0.578 173.531021 0.545 269.160919 100.0 269.228485 0.588 349.118164 2.555 END IONS BEGIN IONS TITLE=CCMSLIB00010131539 PEPMASS=349.118 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=MCE-DRUG NAME=Relebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 INCHIAUX=SMOBCLHAZXOKDQ-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131539 SCANS=1815 84.080338 3.299 225.171371 0.683 252.134338 0.979 269.16098 100.0 269.228058 0.614 349.117615 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010131553 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131553 SCANS=1829 41.038517 0.089 42.033779 0.569 43.017838 0.165 43.054264 0.073 44.049541 0.077 45.033466 0.068 50.015121 0.079 51.022747 2.004 53.038445 0.515 54.033653 0.131 55.01775 0.092 55.054111 6.139 55.0578 0.184 56.04937 3.588 56.052734 0.079 56.06213 0.08 57.05727 0.105 59.522766 0.202 59.526558 0.219 63.022594 0.164 65.038246 0.135 70.06498 0.719 71.072777 4.402 71.077141 0.096 72.080605 3.717 72.08535 0.061 72.08757 0.081 73.064598 0.353 75.022591 0.622 77.038277 7.496 77.043228 0.135 77.046173 0.127 78.04187 0.277 78.046066 1.95 84.08062 1.012 89.038231 0.591 90.046089 0.698 91.05394 0.357 95.048836 5.479 95.055748 0.098 95.059471 0.074 96.052376 0.233 98.096306 0.074 99.104172 0.115 102.046181 0.657 103.054001 16.263 103.061028 0.237 103.066353 0.216 103.070015 0.135 104.049294 0.236 104.061783 2.347 105.033356 1.131 105.044426 1.109 105.052765 0.173 105.069679 0.134 106.03672 0.941 110.999458 0.103 113.015305 0.102 115.054047 4.313 115.063934 0.074 116.049309 0.087 116.062012 0.391 117.057091 2.283 121.064705 0.155 125.015053 0.841 128.049179 0.354 128.061798 0.093 129.010071 0.242 129.069733 0.183 130.041733 0.154 130.054443 0.061 130.064941 17.042 130.074905 0.317 130.082489 0.198 130.087433 0.154 131.049164 0.269 131.060501 0.067 131.072739 22.981001 131.082443 0.25 131.09581 0.196 132.044266 0.55 132.0569 0.555 132.080627 7.628 132.093521 0.061 133.047729 0.575 137.015335 0.137 138.010452 0.72 138.994614 0.637 139.005524 0.192 139.018814 0.071 139.030746 23.330999 139.041107 0.362 139.050308 0.225 139.054199 0.128 139.056091 0.194 139.063583 0.089 140.026093 0.188 140.058212 0.073 141.069778 0.078 142.077637 0.098 143.073013 0.094 143.085724 0.105 144.08075 0.083 144.093384 0.165 146.059769 0.134 147.067764 0.533 148.075226 0.129 149.015076 0.623 149.710953 0.14 149.713867 0.185 149.717377 0.124 149.720993 0.135 150.023026 2.842 150.05426 0.16 151.018173 0.578 151.031036 0.397 151.058197 0.188 152.026062 0.874 154.041672 0.092 160.03923 0.205 161.042648 0.286 164.026367 0.158 165.034012 0.163 166.041824 10.413 166.053711 0.127 166.064545 0.068 166.073944 0.164 167.025711 2.192 167.049652 14.075 167.06218 0.209 167.071915 0.226 167.074631 0.103 167.083405 0.137 168.021179 0.074 168.057587 0.462 168.076477 0.164 168.079514 0.298 170.096542 0.494 173.524353 0.066 178.042084 0.168 178.051743 0.069 179.025848 0.133 179.053909 0.116 179.062805 0.103 180.021347 0.069 180.057449 0.117 182.036942 0.681 183.099915 0.084 184.052536 3.268 184.112213 0.366 185.119949 0.659 190.04213 0.084 191.049881 0.07 192.056717 0.07 193.078094 0.226 196.071426 0.397 196.089127 0.315 204.057663 0.15 205.065277 0.136 208.053238 0.079 210.086823 0.07 210.089493 0.188 210.09111 0.103 211.094986 1.204 220.089096 0.672 221.073166 0.181 223.076019 0.182 238.026367 0.217 238.04274 0.671 238.054276 0.434 238.071228 0.073 238.099579 100.0 238.127487 0.064 238.144836 0.699 238.156311 0.794 238.172745 0.259 238.188522 0.168 238.203537 0.087 239.08992 4.433 256.110535 6.215 END IONS BEGIN IONS TITLE=CCMSLIB00010131554 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131554 SCANS=1830 41.038517 0.089 42.033741 0.367 43.017731 0.129 45.033466 0.068 53.038403 0.366 55.017761 0.092 55.054031 6.139 55.057152 0.184 56.049278 3.588 56.052662 0.079 59.52264 0.202 59.526482 0.219 70.06488 0.546 71.072693 2.965 71.077202 0.075 72.080521 2.153 73.064552 0.307 77.038406 0.468 84.080498 1.012 91.053978 0.109 95.048836 0.727 96.052101 0.182 98.096306 0.074 99.103973 0.115 102.046303 0.111 103.053947 13.756 103.061409 0.221 103.066376 0.216 103.069626 0.135 104.049286 0.236 104.061852 0.328 105.033264 0.625 105.044525 0.193 105.052551 0.164 106.036644 0.513 113.015434 0.07 115.054008 2.43 115.063934 0.074 116.061882 0.277 117.057014 0.413 121.064781 0.155 125.015007 0.686 128.061829 0.086 129.009888 0.154 129.069702 0.178 130.041687 0.082 130.064926 7.387 130.07547 0.139 130.087601 0.085 131.049225 0.123 131.072693 22.981001 131.082809 0.25 131.095825 0.196 132.04422 0.55 132.056824 0.555 132.080566 7.628 133.047638 0.575 137.015381 0.076 138.010529 0.266 138.994492 0.637 139.005234 0.154 139.018814 0.071 139.030746 23.201 139.041534 0.241 139.050247 0.221 139.055908 0.188 140.025986 0.188 142.077591 0.098 143.072937 0.094 143.085724 0.093 144.080658 0.079 144.09343 0.101 146.059647 0.134 147.067703 0.533 148.075226 0.129 149.015152 0.313 150.022934 2.842 150.05426 0.16 151.018082 0.547 151.031036 0.321 151.058197 0.188 152.025986 0.874 154.041458 0.092 160.0392 0.099 161.042526 0.131 164.026535 0.158 165.034119 0.158 166.041794 8.812 166.05365 0.127 166.073944 0.164 167.025681 1.074 167.049637 8.125 167.062225 0.103 167.083298 0.09 168.057571 0.321 168.07634 0.164 170.096527 0.494 178.042114 0.149 178.051743 0.069 179.025833 0.074 179.053909 0.116 180.05751 0.088 182.03685 0.626 183.099915 0.084 184.052521 3.268 184.112045 0.348 185.120178 0.339 190.041901 0.084 193.078018 0.171 196.071365 0.397 196.089081 0.315 204.057312 0.15 205.065369 0.117 208.053238 0.079 210.088943 0.188 210.09111 0.103 211.094986 1.204 220.089066 0.639 221.072876 0.15 223.076172 0.096 238.025894 0.217 238.042557 0.671 238.053909 0.434 238.099442 100.0 238.144608 0.699 238.156158 0.794 238.172501 0.259 238.188858 0.168 238.203537 0.087 239.089813 4.433 256.110535 6.215 END IONS BEGIN IONS TITLE=CCMSLIB00010131555 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131555 SCANS=1831 41.038517 0.382 42.033741 1.584 43.017731 0.555 45.033466 0.294 53.038403 1.579 55.017761 0.398 55.054031 26.459999 55.057152 0.791 55.058704 0.588 56.049278 15.465 56.052662 0.34 70.064819 2.354 71.072662 12.78 71.077202 0.321 72.080482 9.278 73.064522 1.322 77.038406 2.016 84.080498 4.364 91.053978 0.47 95.048836 3.135 96.052101 0.783 98.096306 0.319 99.103973 0.494 102.046303 0.479 103.053947 59.290001 103.061409 0.954 103.066376 0.93 103.069626 0.58 104.049286 1.018 104.061852 1.415 105.03318 2.695 105.044525 0.831 105.052551 0.706 106.036606 2.21 113.015434 0.301 115.054008 10.473 115.063934 0.32 116.061882 1.196 117.057014 1.782 121.064781 0.67 125.015007 2.957 128.061829 0.372 129.009888 0.662 129.069702 0.769 130.041687 0.353 130.064926 31.841999 130.07547 0.6 130.087601 0.368 131.049225 0.531 131.072678 99.051003 131.082809 1.078 131.095825 0.847 132.04422 2.371 132.056824 2.394 132.080551 32.877998 133.047638 2.477 137.015381 0.328 138.010529 1.145 138.994492 2.746 139.005234 0.664 139.030716 100.0 139.041534 1.041 139.050247 0.954 139.055908 0.812 140.025986 0.812 142.077591 0.42 143.072937 0.404 143.085724 0.399 144.080658 0.341 144.09343 0.434 146.059647 0.578 147.067703 2.298 148.075226 0.557 149.015152 1.347 150.022934 12.251 150.05426 0.69 151.018082 2.356 151.031128 1.384 151.058197 0.808 152.025986 3.767 154.041458 0.396 160.039841 0.293 161.042389 0.511 164.026535 0.68 165.034119 0.683 166.041718 37.980999 166.05365 0.549 166.073944 0.706 167.025299 2.462 167.049576 35.02 167.062225 0.445 167.083298 0.389 168.057388 0.729 168.07634 0.707 170.096527 2.129 178.042114 0.641 179.025833 0.321 180.05751 0.377 182.036896 0.631 183.099915 0.362 184.052277 1.616 184.112045 1.499 185.119858 1.459 190.041901 0.36 196.071365 1.713 204.057312 0.646 205.065369 0.504 208.053238 0.342 210.088943 0.809 211.094864 4.088 220.089066 0.348 223.076172 0.415 238.099243 1.152 END IONS BEGIN IONS TITLE=CCMSLIB00010131556 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131556 SCANS=1832 59.522705 0.202 59.526592 0.203 70.065079 0.149 71.072906 0.258 72.080757 0.411 73.06472 0.108 105.03347 0.157 106.036896 0.192 131.073181 0.322 139.031281 0.452 160.039108 0.099 161.042496 0.082 166.042099 1.54 167.026047 0.347 167.049896 1.574 168.057602 0.156 182.036987 0.319 184.052612 2.692 196.089417 0.102 211.095093 0.555 220.089035 0.178 238.025803 0.212 238.042618 0.657 238.053879 0.392 238.099442 100.0 238.144577 0.699 238.15625 0.794 238.172089 0.259 238.189087 0.168 238.203384 0.087 239.089813 4.433 256.110535 6.215 END IONS BEGIN IONS TITLE=CCMSLIB00010131557 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131557 SCANS=1833 43.017735 0.095 55.05407 0.269 56.04937 0.088 59.522572 0.183 59.526375 0.222 70.06488 0.455 71.072723 0.917 72.080498 1.361 73.064507 0.22 105.03331 0.372 106.03656 0.346 131.072906 0.996 132.081512 0.074 139.018814 0.072 139.030945 1.612 151.030655 0.072 160.038712 0.073 161.042664 0.133 166.04184 3.975 167.025772 1.089 167.049683 3.831 168.057663 0.325 178.051743 0.07 179.053909 0.117 182.036758 0.635 184.052475 3.314 185.121597 0.078 193.078018 0.174 196.088974 0.319 210.09111 0.104 211.095032 1.221 220.089081 0.648 221.072876 0.152 238.025986 0.22 238.042496 0.68 238.05394 0.44 238.099457 100.0 238.144638 0.641 238.156067 0.739 238.172913 0.259 238.188629 0.167 238.203735 0.07 239.089828 3.744 256.110596 1.791 END IONS BEGIN IONS TITLE=CCMSLIB00010131558 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131558 SCANS=1834 53.038376 20.433001 54.033604 1.493 56.049259 11.728 62.014767 1.478 63.022648 14.197 64.017799 1.449 64.030495 2.24 65.03833 1.545 80.049126 100.0 80.054764 1.341 80.05748 1.615 81.044395 19.788 81.056999 4.006 82.052231 12.843 89.038231 32.833 90.033546 2.288 90.046104 2.037 91.053932 1.98 92.049217 1.693 95.060349 1.289 108.044075 60.758999 109.05188 67.345001 109.06102 1.273 116.049232 52.397999 117.057022 2.594 122.059464 1.397 122.071129 2.2 136.075806 2.539 137.083282 44.952 140.025681 1.406 148.021362 1.921 149.708054 1.159 149.721146 1.841 154.041611 1.69 168.057953 1.264 173.521652 1.549 173.526703 1.594 176.040405 1.373 181.052567 4.249 184.087143 4.808 195.068207 15.248 196.086655 4.281 203.027283 5.56 209.047363 4.366 223.063049 1.427 230.092285 1.613 289.084625 1.737 298.109924 1.352 326.104614 3.257 406.137665 40.474998 END IONS BEGIN IONS TITLE=CCMSLIB00010131559 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131559 SCANS=1835 54.033665 3.239 56.049286 11.319 80.049164 14.034 81.044395 45.314999 82.052231 29.41 89.038445 3.748 91.053963 4.533 92.049217 3.878 95.060349 2.952 108.044113 81.953003 109.051926 62.814999 109.06102 2.916 116.049255 72.952003 122.071129 5.037 137.083267 100.0 140.025681 3.22 148.021362 4.399 154.041611 3.871 168.057953 2.894 173.522217 3.546 176.040405 3.145 181.052567 9.73 184.087143 11.01 195.068268 21.737 196.086761 9.468 203.027267 12.731 209.047363 9.998 223.063049 3.269 230.092285 3.694 289.084625 3.978 298.109924 3.096 326.104614 7.459 406.137665 92.689003 END IONS BEGIN IONS TITLE=CCMSLIB00010131560 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131560 SCANS=1836 54.033665 3.952 56.049305 13.811 80.049164 17.124001 81.044426 50.230999 82.052269 35.887001 89.038445 4.574 91.053963 5.532 92.049217 4.731 95.060349 3.602 108.044128 100.0 109.051941 76.648003 109.06102 3.558 116.049255 89.015999 137.083389 41.305 140.025681 3.929 148.021362 5.368 154.041611 4.723 168.057953 3.531 176.040405 3.838 181.052597 11.873 184.087265 8.025 195.068329 16.910999 196.086685 4.553 203.027359 15.535 209.047501 7.829 END IONS BEGIN IONS TITLE=CCMSLIB00010131561 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131561 SCANS=1837 81.044273 17.08 82.051903 3.372 137.083023 40.091999 195.068115 4.038 196.086823 5.473 203.026642 4.067 209.046585 3.601 223.063049 3.526 289.084625 4.292 298.109924 3.34 326.104614 8.048 406.137665 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131562 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131562 SCANS=1838 56.049244 4.729 81.044411 45.314999 82.052223 24.667 108.044083 40.148998 109.051895 32.748001 116.049263 41.492001 122.071129 5.037 137.083313 100.0 173.522217 3.546 181.052536 6.674 184.087067 11.01 195.068268 21.737 196.086746 9.468 203.027359 12.658 209.047531 9.998 230.092285 3.694 END IONS BEGIN IONS TITLE=CCMSLIB00010131563 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131563 SCANS=1839 41.038624 0.318 43.054272 0.097 51.022789 0.221 55.054184 0.322 57.022846 0.152 57.02634 0.232 63.022823 0.119 75.02269 0.54 76.018028 0.071 77.001961 0.63 77.038544 0.066 78.033501 0.116 83.028915 0.228 89.03833 2.712 89.044624 0.067 90.046188 0.512 93.013397 0.132 95.028954 0.079 96.044151 0.137 98.01487 0.091 99.022697 2.117 100.017952 0.529 109.036133 0.089 109.04467 8.145 113.039482 0.099 115.054161 0.078 116.049355 1.816 117.057228 10.614 117.064812 0.15 119.029007 1.782 123.035217 0.063 124.017899 0.086 126.024002 0.08 126.033653 1.108 127.035271 0.12 128.049606 0.095 130.065063 0.903 131.072922 0.937 133.044724 0.259 134.049774 0.066 134.059952 0.81 137.039688 0.553 138.027573 0.097 139.035339 1.136 139.054031 0.146 140.049347 0.141 141.026657 0.071 144.024414 0.087 144.044388 0.69 144.055969 0.25 144.080826 0.522 145.032028 0.07 146.040024 1.628 147.035217 2.241 149.708008 0.084 149.710266 0.109 149.71196 0.14 149.716171 0.218 149.719727 0.16 149.721832 0.13 149.724701 0.204 154.039871 1.285 156.080521 0.108 157.044708 0.113 157.088623 0.451 158.096481 0.105 159.041595 12.231 159.059845 0.136 159.065262 0.08 159.104446 0.242 162.055054 0.859 164.030777 0.364 164.05011 0.227 165.038849 0.137 166.013412 0.189 166.019882 0.133 166.030121 0.088 166.04631 26.584 166.059006 0.231 166.063034 0.096 166.072113 0.147 166.079361 0.182 166.088898 0.09 167.049973 0.091 171.047867 0.091 172.031113 0.086 173.51709 0.104 173.519409 0.144 173.524673 0.166 173.527313 0.146 173.529953 0.122 174.05275 0.507 177.052048 0.161 179.053528 0.1 180.06221 1.386 184.055496 0.18 185.044891 0.553 185.063904 0.291 186.052704 7.235 186.068771 0.213 186.071625 1.312 187.047729 0.232 188.043671 0.098 188.06897 0.086 192.062195 0.091 193.069855 0.091 198.052658 1.591 199.060257 0.146 200.068375 0.382 206.077438 0.157 208.093658 0.201 209.058273 0.1 211.060516 0.449 212.068512 0.479 213.076324 0.233 226.084244 2.803 228.030884 0.198 228.046432 0.679 228.057159 0.517 228.099655 100.0 228.1409 0.559 228.153198 0.665 228.168396 0.264 228.183197 0.153 228.198166 0.087 229.10318 0.325 230.106445 0.159 508.165436 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010131564 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131564 SCANS=1840 57.022755 0.152 57.026379 0.232 109.044937 0.258 117.057297 2.056 130.065125 0.095 131.073135 0.201 144.044495 0.616 144.080811 0.187 149.712128 0.115 159.041794 0.804 159.104538 0.242 162.055099 0.859 166.046371 11.352 173.525253 0.141 173.529282 0.118 174.052979 0.143 180.062347 0.688 185.044968 0.095 186.052734 7.235 186.067978 0.179 187.047302 0.086 198.052826 0.492 199.06073 0.127 200.068405 0.382 208.093536 0.201 212.069321 0.168 213.076279 0.233 226.084335 2.803 228.030884 0.198 228.046494 0.679 228.05722 0.517 228.09967 100.0 228.140991 0.559 228.15332 0.665 228.168396 0.264 228.183151 0.153 228.198166 0.087 229.103394 0.325 230.106445 0.159 508.165436 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010131565 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131565 SCANS=1841 57.022804 0.193 57.02647 0.229 109.044937 0.343 117.057297 2.726 130.065125 0.126 131.073135 0.266 144.044495 0.816 144.080811 0.248 159.041794 1.066 159.104538 0.321 162.055099 1.139 166.046371 15.048 173.529678 0.157 174.052979 0.19 180.062347 0.912 185.044968 0.126 186.052734 9.591 186.067978 0.237 187.047302 0.114 198.052826 0.652 199.06073 0.169 200.068405 0.507 208.093536 0.267 212.069321 0.223 213.076279 0.309 226.084335 3.716 228.046722 0.623 228.057343 0.565 228.099686 100.0 228.1409 0.465 228.153549 0.716 228.168304 0.276 228.183197 0.156 229.103424 0.415 230.105972 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010131566 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131566 SCANS=1842 57.02277 0.152 57.026337 0.235 173.528885 0.12 228.046494 0.658 228.057236 0.533 228.099686 100.0 228.141037 0.518 228.153351 0.672 228.168396 0.272 229.103394 0.308 230.1064 0.118 508.165436 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010131567 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131567 SCANS=1843 57.022694 0.152 57.026348 0.232 149.712128 0.115 173.525253 0.141 228.030884 0.198 228.046341 0.679 228.057114 0.491 228.09967 100.0 228.141006 0.559 228.153107 0.665 228.168457 0.261 228.183121 0.153 228.198166 0.087 229.103378 0.325 230.106735 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010131568 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131568 SCANS=1844 57.022804 0.193 57.02647 0.229 109.044937 0.343 117.057327 2.726 130.065125 0.126 131.073135 0.266 144.044495 0.816 144.080811 0.248 159.041794 1.066 159.104538 0.321 162.055161 1.139 166.046387 15.048 174.052979 0.19 180.062347 0.912 185.044968 0.126 186.052765 9.591 186.067978 0.237 187.047302 0.114 198.052826 0.652 199.06073 0.169 200.068405 0.507 208.093536 0.267 212.069321 0.223 213.076279 0.309 226.084381 3.716 228.046722 0.623 228.057343 0.565 228.099701 100.0 228.1409 0.465 228.153549 0.716 228.168304 0.276 228.183197 0.156 229.103424 0.415 230.105972 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010131569 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131569 SCANS=1845 57.02277 0.152 57.026337 0.235 173.529587 0.12 228.046494 0.658 228.057236 0.533 228.099686 100.0 228.141037 0.518 228.153351 0.672 228.168396 0.272 229.103394 0.308 230.1064 0.118 508.165436 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010131570 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131570 SCANS=1846 57.022694 0.152 57.026348 0.232 173.525253 0.141 228.030884 0.198 228.046341 0.679 228.057114 0.491 228.09967 100.0 228.141006 0.559 228.153107 0.665 228.168457 0.261 228.183121 0.153 228.198166 0.087 229.103378 0.325 230.106735 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010131571 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131571 SCANS=1847 41.038483 1.688 42.033718 6.062 43.017727 11.488 43.054134 1.423 44.049358 2.092 55.041443 0.805 55.054066 0.663 56.04929 16.797001 57.057117 0.703 57.808422 0.548 58.064899 5.808 68.049194 4.895 69.05706 1.372 70.064804 22.497 70.069199 0.571 71.072693 6.159 72.080521 1.52 80.049232 0.74 82.064919 2.542 83.060127 2.862 84.067978 8.471 84.080498 13.74 85.07576 5.015 85.088394 0.867 86.059853 5.791 86.083572 3.544 87.091469 1.183 93.044357 0.602 94.064865 1.49 95.060188 0.805 96.080559 0.85 97.075829 5.216 98.083588 2.286 99.08429 0.525 99.091431 16.653 107.060295 0.51 109.075897 0.681 110.083771 2.002 111.091461 3.459 112.075424 48.262001 112.083611 0.581 112.099396 1.861 113.083313 3.105 113.107124 100.0 113.115021 1.493 113.125298 0.944 121.075951 0.962 133.064468 0.979 138.115463 0.976 141.102203 16.924 147.080338 0.932 149.107315 0.483 149.707443 1.079 149.711243 1.939 149.714157 2.519 149.718414 0.717 149.720062 1.739 149.722839 1.181 153.102173 1.821 155.117859 52.417 163.04808 1.229 164.043137 0.695 173.516815 0.503 173.521988 0.946 173.524643 0.872 173.528076 0.902 173.530746 0.669 174.091293 0.829 175.099411 1.754 176.107361 2.51 189.038696 0.86 189.05896 0.735 190.122253 0.547 191.05423 2.255 202.122803 0.943 205.069672 0.807 218.065292 0.852 222.052811 0.593 232.133926 1.102 233.165573 3.553 242.141846 1.371 243.149765 1.235 244.157608 0.5 245.165512 0.642 257.153656 0.89 258.161346 0.74 275.176514 1.25 287.201233 1.074 288.207825 2.615 314.185333 0.563 315.218933 5.436 330.217499 1.174 395.198639 0.637 418.236053 2.881 435.211853 0.88 438.242157 1.574 460.2453 1.038 477.221771 1.684 478.254333 11.296 480.253601 1.09 520.263916 21.643 END IONS BEGIN IONS TITLE=CCMSLIB00010131572 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131572 SCANS=1848 42.033836 0.639 43.017876 0.824 44.049374 1.776 55.054066 0.663 56.049309 16.797001 57.057117 0.703 57.808422 0.548 58.064934 5.808 68.049225 4.895 69.05706 1.372 70.064857 20.405001 71.072685 6.159 72.080521 1.52 80.049232 0.74 82.064926 2.542 83.060127 2.862 84.067986 8.471 84.080528 13.74 85.07576 5.015 85.088394 0.867 86.05986 5.791 86.083572 3.544 87.091469 1.183 93.044357 0.602 94.064865 1.49 95.060188 0.805 96.080559 0.85 97.075836 5.216 98.083672 2.286 99.08429 0.525 99.091469 16.653 107.060295 0.51 109.075897 0.681 110.083771 2.002 111.091576 3.459 112.075546 48.262001 112.082916 0.581 112.099503 1.861 113.083313 3.105 113.107178 100.0 113.114922 1.493 113.125298 0.944 121.075951 0.962 133.064468 0.979 138.115463 0.976 141.102295 16.924 147.080338 0.932 149.107315 0.483 153.102173 1.821 155.117905 52.417 163.04808 1.229 164.043137 0.695 173.516815 0.503 173.521729 0.807 173.524231 0.817 173.528778 0.704 174.091293 0.829 175.099411 1.754 176.107361 2.51 189.038696 0.86 189.05896 0.735 190.122253 0.547 191.05423 2.255 202.122803 0.943 205.069672 0.807 218.065292 0.852 222.052811 0.593 232.133926 1.102 233.165573 3.553 242.141846 1.371 243.149765 1.235 244.157608 0.5 245.165512 0.642 257.153656 0.89 258.161346 0.74 275.176514 1.25 287.201233 1.074 288.207825 2.615 314.185333 0.563 315.218933 5.436 330.217499 1.174 395.198639 0.637 418.236053 2.881 435.211853 0.88 438.242157 1.574 460.2453 1.038 477.221771 1.684 478.254333 11.296 480.253601 1.09 520.263916 21.643 END IONS BEGIN IONS TITLE=CCMSLIB00010131573 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131573 SCANS=1849 42.033836 0.639 43.017876 0.824 44.049332 1.776 55.054066 0.663 56.049252 16.797001 57.057117 0.703 58.064877 5.808 68.049156 4.895 69.056931 1.372 70.064812 20.405001 71.072647 6.159 72.080482 1.52 80.049232 0.74 82.064865 2.542 83.060036 2.862 84.067924 8.471 84.080482 13.74 85.075737 5.015 85.088394 0.867 86.059731 5.791 86.083504 3.544 87.091377 1.183 93.044357 0.602 94.064865 1.49 95.060188 0.805 96.080559 0.85 97.075752 5.216 98.083588 2.286 99.08429 0.525 99.091415 16.653 107.060295 0.51 109.075897 0.681 110.083664 2.002 111.091499 3.459 112.075455 48.262001 112.082916 0.581 112.099472 1.861 113.083237 3.105 113.107109 100.0 113.114922 1.493 113.125298 0.944 121.076012 0.962 133.064468 0.979 141.102203 16.924 147.080338 0.932 149.107315 0.483 153.102051 1.324 155.117813 38.715 163.047928 1.229 164.043137 0.695 173.52179 0.787 174.090866 0.829 175.099319 1.754 176.107162 2.51 189.038696 0.86 189.05896 0.735 190.122253 0.547 191.054337 2.255 202.122681 0.943 205.069656 0.807 218.065292 0.852 222.05275 0.593 232.134125 1.102 233.165619 3.553 242.141815 1.371 243.149765 1.235 245.164948 0.495 257.152985 0.89 258.161163 0.74 288.207733 0.648 315.219177 2.446 395.200592 0.516 418.236908 1.392 478.256409 0.866 END IONS BEGIN IONS TITLE=CCMSLIB00010131574 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131574 SCANS=1850 57.808422 2.534 173.524231 3.777 173.528778 3.252 478.253265 6.802 520.263916 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131575 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131575 SCANS=1851 44.049477 1.303 56.0495 9.415 58.065128 3.227 68.049484 2.351 69.057236 2.007 70.065071 8.731 71.072876 2.096 72.080627 1.118 82.065071 2.114 83.060425 1.75 84.068184 5.534 84.080727 5.996 85.075912 1.595 86.059998 10.913 86.083786 2.116 87.091652 1.066 97.076019 4.457 98.083847 1.985 99.091644 9.111 110.083961 2.027 111.091682 4.812 112.075722 48.73 112.099564 1.98 113.083466 3.018 113.10733 94.728996 121.075882 1.744 138.115463 1.862 141.102417 25.062 153.102264 3.473 155.117981 100.0 163.048416 1.106 173.516815 0.959 173.521683 1.54 174.092056 0.895 175.099533 2.286 176.107697 2.928 191.054123 4.224 202.12294 1.636 205.069702 1.073 222.052902 0.915 232.133652 1.48 233.165497 4.623 242.141907 0.916 244.157608 0.954 245.165939 1.225 257.154541 1.28 258.161591 0.972 275.176514 2.385 287.201233 2.05 288.207855 4.99 314.185333 1.074 315.218811 10.371 330.217499 2.24 395.197052 1.215 418.235626 5.496 435.211853 1.678 438.242157 3.002 460.2453 1.98 477.221771 3.214 478.254303 21.549999 480.253601 2.079 520.263794 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010131576 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131576 SCANS=1852 42.033836 0.639 43.017876 0.824 44.049332 1.776 55.054066 0.663 56.049255 16.797001 57.057117 0.703 58.064877 5.808 68.049156 4.895 69.056931 1.372 70.064812 20.405001 71.072647 6.159 72.080482 1.52 80.049232 0.74 82.064865 2.542 83.060036 2.862 84.067917 8.471 84.080482 13.74 85.075737 5.015 85.088394 0.867 86.059731 5.791 86.083504 3.544 87.091377 1.183 93.044357 0.602 94.064865 1.49 95.060188 0.805 96.080559 0.85 97.075768 5.216 98.083588 2.286 99.08429 0.525 99.091423 16.653 107.060295 0.51 109.075897 0.681 110.083664 2.002 111.091499 3.459 112.075455 48.262001 112.082916 0.581 112.099472 1.861 113.083237 3.105 113.107109 100.0 113.114922 1.493 113.125298 0.944 121.076012 0.962 133.064468 0.979 141.102203 16.924 147.080338 0.932 149.107315 0.483 153.102051 1.324 155.117813 38.715 163.047928 1.229 164.043137 0.695 173.52179 0.787 174.090866 0.829 175.099319 1.754 176.107162 2.51 189.038696 0.86 189.05896 0.735 190.122253 0.547 191.054337 2.255 202.122681 0.943 205.069656 0.807 218.065292 0.852 222.05275 0.593 232.134125 1.102 233.165619 3.553 242.141815 1.371 243.149765 1.235 245.164948 0.495 257.152985 0.89 258.161163 0.74 288.207733 0.648 315.219177 2.446 395.200592 0.516 418.236908 1.392 478.256409 0.866 END IONS BEGIN IONS TITLE=CCMSLIB00010131577 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131577 SCANS=1853 57.808422 2.534 173.524231 3.777 478.253265 6.802 520.263916 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131578 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131578 SCANS=1854 44.049477 1.303 56.0495 9.415 58.065128 3.227 68.049484 2.351 69.057236 2.007 70.065071 8.731 71.072876 2.096 72.080627 1.118 82.065071 2.114 83.060425 1.75 84.068184 5.534 84.080727 5.996 85.075912 1.595 86.059998 10.913 86.083786 2.116 87.091652 1.066 97.076019 4.457 98.083847 1.985 99.091644 9.111 110.083961 2.027 111.091682 4.812 112.075737 48.73 112.099564 1.98 113.083466 3.018 113.107346 94.728996 121.075882 1.744 138.115463 1.862 141.102432 25.062 153.102264 3.473 155.117996 100.0 163.048416 1.106 173.521683 1.54 174.092056 0.895 175.099533 2.286 176.107697 2.928 191.054123 4.224 202.12294 1.636 205.069702 1.073 222.052902 0.915 232.133652 1.48 233.165497 4.623 242.141907 0.916 244.157608 0.954 245.165939 1.225 257.154541 1.28 258.161591 0.972 275.176514 2.385 287.201233 2.05 288.207855 4.99 314.185333 1.074 315.218811 10.371 330.217499 2.24 395.197052 1.215 418.235626 5.496 435.211853 1.678 438.242157 3.002 460.2453 1.98 477.221771 3.214 478.254211 21.549999 480.253601 2.079 520.263794 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010131587 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131587 SCANS=1863 41.762501 0.041 42.033878 0.411 43.017891 0.137 44.049515 0.059 50.015129 0.061 51.022919 1.98 53.002136 0.033 53.038555 0.881 54.033787 0.126 55.017864 0.09 55.054211 5.945 55.056759 0.065 56.049465 3.758 56.062035 0.073 57.057335 0.09 57.069893 0.034 58.065086 0.062 59.523346 0.235 59.525845 0.187 63.02282 0.203 64.030693 0.031 65.038452 0.169 67.054062 0.033 69.069801 0.032 70.065048 0.709 71.072861 5.299 71.075172 0.051 72.080681 4.555 72.083008 0.049 73.064705 0.336 74.015099 0.033 75.022804 0.598 76.030647 0.052 77.03846 2.731 78.046272 2.142 79.054077 0.053 81.033363 0.068 84.080711 1.153 84.983803 0.056 88.030663 0.039 89.038422 0.552 90.046272 0.569 91.054138 0.378 93.057259 0.032 94.065063 0.041 95.049026 11.573 95.051765 0.17 95.072899 0.052 96.052429 0.465 98.096275 0.061 98.999649 0.029 99.104141 0.077 102.04631 0.693 103.048347 0.042 103.051956 0.039 103.054115 20.489 103.057373 0.212 103.059296 0.067 103.061836 0.047 103.069992 0.084 104.049454 0.245 104.061928 2.61 105.033424 1.264 105.044609 1.755 105.052773 0.15 105.069794 0.133 106.036766 0.911 106.047974 0.07 110.059837 0.033 110.999466 0.072 113.015266 0.095 113.03846 0.072 114.046295 0.065 115.044846 0.062 115.054153 5.311 115.056183 0.07 116.049438 0.091 116.062019 0.368 117.057213 2.897 118.06501 0.071 119.049004 0.074 121.06472 0.178 124.007339 0.078 125.015129 0.911 126.046288 0.038 128.049301 0.3 128.061905 0.098 129.010056 0.275 129.044632 0.047 129.069733 0.169 130.041519 0.103 130.056061 0.041 130.05925 0.117 130.065002 21.427999 130.067352 0.337 130.07045 0.188 130.077713 0.041 131.049103 0.291 131.060364 0.093 131.06662 0.067 131.069855 0.036 131.07283 17.474001 131.075333 0.298 131.077881 0.221 131.080154 0.048 131.095673 0.097 132.044357 0.282 132.056885 0.405 132.080688 6.95 132.08316 0.062 132.086594 0.054 133.047775 0.324 133.052155 0.06 133.064896 0.034 137.015244 0.108 138.010452 0.839 138.994553 0.537 139.00563 0.159 139.018539 0.075 139.02449 0.122 139.030807 28.253 139.033463 0.385 139.036789 0.325 139.039642 0.085 139.04631 0.031 139.054062 0.129 140.026016 0.179 140.049301 0.053 140.057434 0.076 141.069839 0.08 142.077606 0.087 143.073029 0.066 143.085419 0.096 144.080765 0.092 144.093124 0.145 145.088531 0.035 146.059998 0.118 147.067825 0.411 148.075668 0.11 149.015167 0.601 149.707306 0.05 149.7099 0.065 149.715561 0.135 149.717606 0.114 149.720261 0.088 149.723816 0.06 150.023041 2.26 150.054825 0.293 151.018219 0.659 151.030869 0.451 151.058228 0.244 152.026077 0.853 152.061874 0.047 153.04628 0.044 154.041611 0.097 154.06485 0.053 155.072906 0.046 156.080505 0.056 158.071304 0.042 160.0392 0.142 161.042587 0.207 163.030807 0.053 164.026199 0.178 164.057434 0.036 165.03392 0.176 165.046494 0.056 165.069794 0.08 166.033569 0.045 166.041748 12.293 166.044998 0.165 166.048767 0.081 166.064957 0.084 166.073471 0.12 167.025803 2.669 167.041168 0.092 167.044846 0.045 167.049561 16.691 167.052689 0.28 167.057236 0.147 167.060242 0.052 167.068375 0.079 167.072815 0.216 167.085526 0.069 168.021088 0.051 168.057465 0.52 168.076263 0.21 168.080673 0.293 168.093399 0.057 169.088516 0.074 170.096451 0.358 173.522079 0.059 173.524628 0.079 177.046661 0.047 178.041885 0.249 178.049896 0.154 179.025848 0.102 179.053314 0.262 179.062256 0.145 180.021133 0.067 180.057434 0.106 182.036789 0.801 183.100082 0.058 184.05246 2.883 184.112091 0.54 185.119919 0.707 190.041718 0.108 191.049377 0.049 192.057617 0.082 193.077896 0.246 195.067566 0.069 195.080948 0.046 196.071106 0.346 196.088821 0.299 203.062271 0.031 204.057541 0.122 205.065323 0.211 208.052765 0.089 208.088776 0.071 210.08667 0.032 210.090103 0.166 210.091751 0.108 210.104736 0.049 211.094833 1.008 220.088928 0.882 221.073029 0.179 223.075928 0.232 238.01059 0.088 238.026093 0.224 238.042801 0.681 238.054092 0.586 238.068985 0.055 238.072739 0.07 238.076981 0.104 238.080811 0.196 238.085022 0.57 238.087921 0.399 238.099335 100.0 238.110657 0.636 238.113434 0.724 238.117432 0.221 238.121735 0.116 238.125381 0.065 238.129349 0.033 238.133698 0.057 238.144775 0.498 238.156357 0.747 238.172424 0.24 238.18869 0.152 238.219879 0.064 239.060806 0.065 239.089752 4.185 256.110352 5.258 END IONS BEGIN IONS TITLE=CCMSLIB00010131588 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131588 SCANS=1864 42.033962 0.194 43.017902 0.103 53.038559 0.276 55.054214 4.637 55.056759 0.065 56.049458 2.512 58.065056 0.062 59.522697 0.235 59.526585 0.187 70.065018 0.393 71.072845 2.242 72.080666 1.597 73.064705 0.26 77.039017 0.096 84.080673 0.809 91.054237 0.109 95.049034 0.86 96.052399 0.182 102.046623 0.079 103.054131 10.279 103.069992 0.084 104.049469 0.198 104.061951 0.303 105.033455 0.495 105.044807 0.179 105.052773 0.116 106.036705 0.433 113.01564 0.053 115.044846 0.062 115.054199 1.701 116.062057 0.213 117.057297 0.319 121.065025 0.121 125.015121 0.43 128.061798 0.063 129.010132 0.133 129.06955 0.146 130.041946 0.091 130.065094 5.521 131.04921 0.179 131.072876 17.474001 131.095673 0.097 132.044342 0.282 132.056854 0.393 132.080734 5.498 133.047852 0.324 137.01532 0.067 138.010468 0.135 138.994675 0.525 139.005188 0.111 139.030899 17.061001 140.025818 0.117 142.077484 0.087 143.07338 0.058 143.08551 0.076 144.080811 0.063 144.092484 0.065 146.059982 0.099 147.067902 0.362 148.075745 0.11 149.015228 0.185 149.707306 0.05 149.7099 0.065 149.720261 0.088 149.723816 0.06 150.023102 2.189 150.054764 0.293 151.018234 0.463 151.031143 0.186 151.058258 0.244 152.026062 0.577 154.041245 0.057 160.039139 0.109 161.042511 0.166 164.026337 0.178 165.033859 0.089 166.041855 6.616 166.074188 0.12 167.025558 0.873 167.049744 6.202 168.057693 0.244 168.076462 0.111 170.096481 0.358 173.523895 0.073 178.042252 0.11 180.057358 0.087 182.036896 0.554 183.100082 0.058 184.052582 2.883 184.11232 0.311 185.119873 0.232 190.041473 0.057 192.058502 0.052 193.078018 0.128 195.067368 0.069 196.071045 0.346 196.089005 0.204 204.057693 0.1 205.06546 0.085 208.053284 0.089 210.089493 0.166 210.091873 0.108 211.094925 1.008 220.08902 0.516 221.073349 0.105 223.075729 0.057 238.01059 0.088 238.026093 0.224 238.042801 0.681 238.054092 0.586 238.099411 100.0 238.144775 0.498 238.156357 0.747 238.172424 0.24 238.18869 0.152 238.219879 0.064 239.060806 0.065 239.089844 4.185 256.110352 5.258 END IONS BEGIN IONS TITLE=CCMSLIB00010131589 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131589 SCANS=1865 43.017857 0.144 55.054203 0.271 56.049393 0.117 59.522636 0.208 59.526524 0.195 70.064972 0.492 71.072807 1.104 72.080643 1.448 73.06472 0.263 105.033432 0.499 106.036705 0.375 125.014839 0.088 131.073059 1.045 139.030991 1.603 149.7099 0.091 149.723816 0.085 160.039185 0.154 161.042404 0.233 166.041901 4.788 167.025772 1.226 167.04982 4.424 168.057678 0.343 182.036942 0.778 184.052536 4.049 193.077988 0.18 196.088882 0.287 210.091873 0.151 211.094986 1.416 220.089096 0.724 221.073349 0.147 238.026398 0.244 238.042831 0.757 238.054108 0.617 238.099442 100.0 238.144791 0.455 238.156433 0.697 238.172379 0.236 238.18808 0.14 239.089874 3.783 256.110291 1.801 END IONS BEGIN IONS TITLE=CCMSLIB00010131590 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131590 SCANS=1866 42.033962 1.112 43.017956 0.483 53.038559 1.579 55.054214 26.535 55.056759 0.371 56.049461 14.377 58.065056 0.357 70.065033 2.247 71.072853 12.831 72.080666 9.138 73.06469 1.488 77.039017 0.548 84.080673 4.628 91.054237 0.624 95.049034 4.919 96.052399 1.04 102.046623 0.453 103.054131 58.826 103.069992 0.479 104.049469 1.135 104.061951 1.735 105.033424 2.833 105.044807 1.022 105.052773 0.665 106.036697 2.477 113.01564 0.303 115.044846 0.353 115.054199 9.732 116.062057 1.217 117.057297 1.825 121.065025 0.69 125.01516 2.462 128.061798 0.358 129.010132 0.762 129.06955 0.834 130.041946 0.524 130.065094 31.598 131.04921 1.023 131.072861 100.0 131.095673 0.557 132.044342 1.616 132.056854 2.25 132.080734 31.462999 133.047852 1.853 137.01532 0.385 138.010468 0.771 138.994675 3.005 139.005188 0.637 139.030884 97.639 140.025818 0.667 142.077484 0.498 143.07338 0.33 143.08551 0.434 144.080811 0.359 144.092484 0.373 146.059982 0.565 147.067902 2.073 148.075745 0.629 149.015228 1.059 149.707306 0.285 149.720261 0.505 150.023102 12.525 150.054764 1.678 151.018234 2.651 151.031143 1.064 151.058258 1.398 152.026062 3.302 154.041245 0.324 160.03923 0.434 161.042206 0.289 164.026337 1.02 165.033859 0.507 166.041794 37.865002 166.074188 0.685 167.024963 2.538 167.049667 35.493 168.057541 1.116 168.076462 0.633 170.096481 2.047 173.523895 0.416 178.042252 0.627 180.057358 0.499 182.036331 0.694 183.100082 0.332 184.052689 1.275 184.11232 1.781 185.119873 1.33 190.041473 0.328 192.058502 0.296 195.067368 0.392 196.071045 1.978 204.057693 0.575 205.06546 0.484 208.053284 0.511 210.089203 0.951 211.09491 4.018 220.088867 0.345 223.075729 0.325 238.099579 1.038 END IONS BEGIN IONS TITLE=CCMSLIB00010131591 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131591 SCANS=1867 59.522736 0.235 59.526627 0.187 70.065109 0.142 71.072937 0.27 72.08075 0.411 105.033607 0.138 106.036736 0.132 131.073288 0.293 139.031357 0.415 160.03894 0.069 161.042908 0.079 166.042053 1.452 167.025818 0.337 167.049957 1.299 168.057953 0.139 182.037064 0.237 184.052628 2.859 193.078064 0.091 196.089264 0.092 210.090149 0.071 211.094818 0.573 220.088913 0.236 238.01059 0.088 238.025848 0.224 238.04277 0.681 238.054077 0.586 238.099396 100.0 238.14476 0.498 238.156311 0.747 238.172455 0.24 238.189087 0.152 238.219879 0.064 239.060806 0.065 239.089828 4.185 256.110382 5.258 END IONS BEGIN IONS TITLE=CCMSLIB00010131592 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131592 SCANS=1868 41.026035 0.372 42.033855 0.159 44.049461 0.917 45.125572 1.302 45.128162 1.127 51.022881 0.19 53.038532 1.087 54.033718 4.33 55.017769 0.284 55.041542 1.111 56.049381 17.146 56.052418 0.456 58.065025 1.17 61.00716 0.163 62.015003 2.651 63.022816 16.084 64.018059 1.518 65.03846 1.142 69.044357 0.343 72.044258 0.598 75.022774 0.314 80.049301 15.829 80.05143 0.261 81.033401 0.3 81.044533 68.606003 81.049675 1.476 81.05275 0.928 81.056274 0.746 82.052353 39.542999 82.057701 0.842 82.060806 0.655 82.063629 0.467 83.060143 0.349 88.01796 0.426 89.038414 39.925999 89.040878 0.433 90.033676 1.871 90.046249 0.888 91.04155 0.165 91.054092 0.903 93.057121 0.16 95.049004 0.378 95.060181 4.257 96.055481 0.764 96.068024 1.804 99.055077 0.839 104.049339 0.852 105.057152 0.788 107.06015 0.363 108.044159 9.638 108.055405 0.419 108.06823 0.488 109.052017 7.895 109.063492 0.389 110.071114 1.3 112.007309 0.326 115.054108 0.749 116.030869 0.276 116.034607 0.331 116.042419 1.203 116.044449 0.297 116.049332 100.0 116.051514 1.073 116.0541 0.439 116.057869 1.893 116.063858 1.081 116.068443 0.977 116.073807 0.377 117.057114 2.541 118.064911 0.898 119.072807 1.572 122.07122 6.413 122.081627 0.227 123.079094 0.282 124.086868 0.459 125.015068 0.855 127.017815 0.328 129.009964 0.897 130.064957 0.436 131.072647 0.498 132.080536 0.626 133.088486 2.025 134.059875 0.983 134.070679 0.194 136.0755 0.284 136.08699 3.211 137.083298 6.663 137.095306 0.217 138.010422 1.164 139.0056 0.699 139.018234 0.504 140.026031 4.121 140.049316 0.376 142.064941 0.945 145.076019 0.131 146.083679 0.587 149.703049 0.307 149.706924 0.129 149.713974 0.624 149.716293 0.734 149.724106 0.342 151.018738 0.288 152.025955 1.278 153.033966 1.067 154.041656 6.83 157.075668 0.204 158.083771 0.948 159.091629 2.766 163.074158 0.33 164.026306 0.573 165.034454 0.252 166.005325 1.724 166.041779 2.695 167.050446 0.195 168.057465 3.451 168.068329 0.132 169.075928 0.786 170.059845 0.138 173.517395 0.291 173.52327 0.438 173.525894 0.409 173.531387 0.442 173.534882 0.266 179.037445 0.328 180.021027 0.34 181.052719 14.778 182.036957 3.308 182.060287 0.638 183.068893 0.358 184.072342 0.312 184.087051 17.811001 187.086807 3.384 193.052856 1.323 194.071198 0.7 195.031998 0.7 195.03447 0.587 195.052658 0.419 195.057816 0.145 195.068329 34.757 195.078934 0.134 196.086929 14.315 197.094879 0.612 198.103439 0.2 202.097214 0.243 203.027206 0.609 206.048019 0.282 209.047684 17.541 210.055573 2.908 211.0634 0.704 223.063492 4.652 232.063873 0.466 244.065079 0.222 259.119049 1.214 261.090332 3.376 267.068665 0.451 269.084137 1.615 289.085205 4.761 290.093201 4.132 298.110718 5.165 298.14917 0.253 326.105316 13.591 378.147858 0.871 406.015961 0.451 406.142578 66.874001 406.268097 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010131593 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131593 SCANS=1869 44.049458 0.917 45.125572 1.302 45.128162 1.127 54.033703 4.33 55.041515 1.111 56.049324 17.146 56.052418 0.456 58.064999 1.17 63.02285 0.305 69.044357 0.343 72.044258 0.598 80.04911 0.712 81.044533 68.606003 81.049675 1.476 81.05275 0.928 81.05574 0.746 82.052353 39.542999 82.057701 0.842 82.060806 0.655 82.063629 0.467 83.060143 0.349 89.0383 5.317 95.060181 4.257 96.055481 0.764 96.068024 1.804 99.055077 0.839 107.06015 0.363 108.043983 2.955 108.055405 0.419 108.06823 0.488 109.051842 2.848 109.063492 0.389 110.071114 1.3 116.030869 0.276 116.034607 0.331 116.042419 1.203 116.049316 100.0 116.057869 1.893 116.063858 1.081 116.068443 0.977 116.073807 0.377 117.056786 0.519 118.064774 0.438 119.072777 1.572 122.07122 6.413 122.081627 0.227 123.079094 0.282 124.086868 0.459 125.014992 0.387 127.017815 0.328 130.064926 0.436 131.072632 0.498 132.080353 0.626 133.088516 2.025 134.059891 0.983 134.070679 0.194 136.08699 3.211 137.083191 4.888 137.095306 0.217 138.010544 1.164 139.018234 0.504 140.026031 4.121 142.06485 0.945 146.083588 0.314 151.018738 0.288 152.025925 1.278 153.034012 1.067 154.041702 6.83 157.075668 0.204 158.083771 0.948 159.091675 2.766 163.074158 0.33 164.026306 0.573 165.034454 0.252 166.005295 1.724 166.041824 2.695 167.050446 0.195 168.057541 3.451 169.075928 0.786 173.517395 0.291 173.523636 0.434 173.531387 0.442 173.534882 0.266 179.037445 0.328 181.052795 14.778 182.037003 3.308 182.060287 0.638 183.068893 0.358 184.072342 0.312 184.087143 17.811001 187.086823 3.384 193.052887 1.323 194.071335 0.33 195.03447 0.587 195.052658 0.419 195.068436 34.757 196.087006 14.315 197.094879 0.612 198.103439 0.2 202.097214 0.243 203.027191 0.609 206.048019 0.282 209.047775 17.541 210.055634 2.908 211.0634 0.704 223.063492 4.652 232.063873 0.466 244.065079 0.222 259.119049 1.214 261.090332 3.376 267.068665 0.451 269.084137 1.615 289.085205 4.761 290.093201 4.132 298.110748 5.165 298.14917 0.253 326.105316 13.591 378.147858 0.871 406.015961 0.451 406.142578 66.874001 406.268097 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010131594 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131594 SCANS=1870 81.044289 82.142998 82.052109 26.993 108.043915 7.107 116.049149 13.889 137.08316 100.0 181.052399 5.482 184.087006 10.801 195.067932 29.479 196.086639 25.59 203.027222 12.46 209.047379 20.193001 223.063126 9.488 289.085846 6.562 298.110718 10.21 326.105682 19.379999 406.139252 27.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131595 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131595 SCANS=1871 44.049377 0.917 54.033619 4.33 55.041424 1.111 56.049255 17.146 56.052418 0.456 58.06488 1.17 63.02285 0.305 69.044357 0.343 72.043953 0.356 80.04911 0.712 81.044373 60.605 81.049774 1.476 81.05275 0.928 81.05555 0.746 82.052185 38.799 82.057701 0.842 82.060806 0.655 82.063492 0.467 83.060074 0.349 89.038239 5.317 95.060089 4.257 96.05526 0.65 96.067818 1.572 99.054825 0.685 107.060074 0.363 108.043991 2.955 108.055176 0.419 108.067856 0.292 109.051842 2.848 110.070976 0.645 116.049164 100.0 116.057869 1.893 116.063858 1.081 116.068375 0.977 116.073807 0.377 117.056786 0.519 118.064774 0.438 119.072662 1.572 122.070953 4.269 125.014992 0.387 127.017815 0.328 130.064941 0.436 131.072632 0.498 132.080399 0.626 133.088348 2.025 134.059814 0.983 136.08667 1.005 137.083282 1.501 138.01033 1.164 139.01799 0.504 140.02594 4.121 142.064804 0.945 146.083588 0.314 152.025818 1.278 153.033859 1.067 154.041534 6.83 158.083694 0.948 159.091522 1.74 164.026154 0.573 166.005203 1.724 166.041626 2.695 168.057327 3.451 169.075684 0.786 173.523102 0.378 173.531387 0.442 179.037445 0.328 181.052658 14.778 182.03685 1.547 184.086929 8.23 187.086411 0.77 193.052933 0.717 194.071335 0.33 195.034134 0.336 195.068268 19.261999 196.086884 5.003 203.02713 0.432 209.047623 11.155 210.055374 0.958 223.063583 0.861 261.089844 0.878 269.08374 0.326 END IONS BEGIN IONS TITLE=CCMSLIB00010131596 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131596 SCANS=1872 45.125572 1.947 45.128162 1.686 81.044518 37.544998 81.049278 0.551 82.052368 7.452 83.060249 0.368 99.055092 0.655 110.070885 0.552 116.049538 2.947 122.071106 2.239 124.086708 0.541 136.087021 0.811 137.083145 1.1 163.074158 0.493 173.524094 0.648 181.052643 1.709 184.086945 2.869 187.087189 0.486 195.068329 8.355 196.086899 12.834 209.047699 7.97 211.063187 1.053 223.063324 6.957 259.118896 1.815 261.09021 1.236 269.083038 0.377 289.085083 7.119 290.09314 6.179 298.110718 7.724 298.14917 0.378 326.105225 20.323 378.147858 1.302 406.015961 0.675 406.142639 100.0 406.268097 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010131597 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131597 SCANS=1873 44.049549 1.127 54.033886 2.98 55.041752 0.619 56.049522 8.71 58.065186 1.087 72.044441 0.872 81.044693 100.0 81.056038 0.692 82.052528 57.637001 82.063896 0.355 83.060127 0.493 89.038681 1.328 95.060402 2.715 96.055672 1.114 96.068207 2.63 99.055275 1.223 107.060257 0.389 108.055679 0.507 108.068459 0.712 109.063492 0.566 110.071243 1.894 116.030869 0.403 116.034607 0.483 116.042419 1.753 116.049561 91.678001 116.068634 0.532 119.073158 0.709 122.071419 9.347 122.081627 0.331 123.079094 0.411 124.086998 0.67 130.064911 0.401 132.080231 0.307 133.088837 1.57 134.059998 1.048 134.070679 0.282 136.087082 4.68 137.095306 0.316 138.011322 0.463 139.018814 0.309 140.026291 2.023 142.064987 0.431 151.018738 0.42 152.026184 0.807 153.034225 1.062 154.041916 7.585 157.075668 0.298 158.083923 0.625 159.091766 4.032 164.026535 0.601 165.034454 0.368 166.005478 1.397 166.042053 3.425 167.050446 0.284 168.05777 4.757 169.076172 1.083 173.517395 0.424 173.534882 0.388 181.053009 14.564 182.037064 4.821 182.060287 0.93 183.068893 0.521 184.072342 0.455 184.087265 25.959999 187.086884 4.933 193.052872 1.929 195.034668 0.855 195.052658 0.611 195.068558 50.660999 196.087143 20.865 197.094879 0.892 198.103439 0.291 202.097214 0.355 206.048019 0.411 209.047913 25.566999 210.055725 4.238 211.064026 0.352 223.06369 6.156 232.063873 0.679 244.065079 0.324 259.119354 0.759 261.090485 4.921 267.068665 0.657 269.084381 2.354 289.085449 1.682 290.09375 0.506 298.110809 2.127 326.105713 3.053 406.140625 0.414 END IONS BEGIN IONS TITLE=CCMSLIB00010131598 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131598 SCANS=1874 44.049377 0.917 54.033615 4.33 55.041424 1.111 56.049255 17.146 56.052418 0.456 56.053932 0.328 58.06488 1.17 63.02285 0.305 69.044357 0.343 72.043953 0.356 81.044373 60.605 81.049774 1.476 81.05275 0.928 81.05555 0.746 82.052185 38.799 82.057701 0.842 82.060806 0.655 82.063492 0.467 83.060074 0.349 89.038239 5.317 95.060089 4.257 96.05526 0.65 96.067818 1.572 99.054825 0.685 107.060074 0.363 108.055176 0.419 108.067856 0.292 110.070976 0.645 116.049164 100.0 116.057869 1.893 116.063858 1.081 116.068375 0.977 116.073807 0.377 117.056786 0.519 118.064774 0.438 119.072662 1.572 122.070953 4.269 125.014992 0.387 127.017815 0.328 130.064941 0.436 131.072632 0.498 132.080399 0.626 133.088348 2.025 134.059814 0.983 136.08667 1.005 138.01033 1.164 139.01799 0.504 140.02594 4.121 142.064804 0.945 146.083588 0.314 152.025818 1.278 153.033859 1.067 154.041534 6.83 158.083694 0.948 159.091522 1.74 164.026154 0.573 166.005203 1.724 166.041626 2.695 168.057327 3.451 169.075684 0.786 173.531387 0.442 179.037445 0.328 181.052658 14.778 182.03685 1.547 184.086899 8.23 187.086411 0.77 193.052933 0.717 194.071335 0.33 195.034134 0.336 195.068268 19.261999 196.086884 5.003 209.047623 11.155 210.055374 0.958 223.063583 0.861 261.089844 0.878 269.08374 0.326 END IONS BEGIN IONS TITLE=CCMSLIB00010131599 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131599 SCANS=1875 45.125572 1.947 45.128162 1.686 81.044533 37.544998 81.049278 0.551 82.052368 7.452 83.060249 0.368 99.055092 0.655 110.070885 0.552 116.049538 2.947 122.071106 2.239 124.086708 0.541 136.087021 0.811 163.074158 0.493 173.524094 0.648 181.052643 1.709 184.086945 2.869 187.087189 0.486 195.068329 8.355 196.086914 12.834 209.047699 7.97 211.063187 1.053 223.063324 6.957 259.118896 1.815 261.09021 1.236 269.083038 0.377 289.085083 7.119 290.09314 6.179 298.110718 7.724 298.14917 0.378 326.105225 20.323 378.147858 1.302 406.015961 0.675 406.142761 100.0 406.268097 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010131600 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131600 SCANS=1876 41.038612 0.07 41.511627 0.067 46.513191 0.02 51.022903 0.17 53.002079 0.022 53.038582 0.022 55.054188 0.227 57.022728 0.17 57.025608 0.267 63.022827 0.092 65.038483 0.05 68.049347 0.052 70.06501 0.035 74.014984 0.023 75.003952 0.02 75.022804 0.478 76.018013 0.056 77.002045 0.696 77.038445 0.03 78.033691 0.104 83.029015 0.176 87.022797 0.048 89.038429 2.769 90.033707 0.038 90.046257 0.441 91.054039 0.024 93.013367 0.085 95.029068 0.04 95.049042 0.051 96.044281 0.124 98.014954 0.092 99.004005 0.023 99.022789 1.998 100.018021 0.502 102.033653 0.037 107.029015 0.028 108.036743 0.021 109.044685 7.448 109.046844 0.11 109.049072 0.071 110.048019 0.025 113.019653 0.026 113.039406 0.1 114.033501 0.027 115.054085 0.113 116.049355 1.486 117.03334 0.055 117.05233 0.042 117.057205 10.653 117.059387 0.179 117.062111 0.107 117.06488 0.025 118.028557 0.048 118.060501 0.059 119.029045 1.386 119.049057 0.027 123.010056 0.02 123.035149 0.072 124.017967 0.062 124.055626 0.022 126.027489 0.029 126.033669 1.013 127.035294 0.106 128.049316 0.078 128.061951 0.027 129.044678 0.027 129.057129 0.086 130.065048 0.788 131.029022 0.053 131.072891 0.887 133.044708 0.271 134.039993 0.03 134.059921 1.08 135.043961 0.023 135.047745 0.043 137.039597 0.598 138.027451 0.118 139.035294 1.074 139.054138 0.125 140.030411 0.044 140.049347 0.114 141.025742 0.059 141.069702 0.022 143.07283 0.026 144.024246 0.055 144.036896 0.057 144.044327 0.644 144.055481 0.265 144.080734 0.449 145.025986 0.032 145.032104 0.066 145.064697 0.023 145.088806 0.019 146.039932 1.667 146.052689 0.034 147.035156 2.349 147.060211 0.027 149.70607 0.043 149.712875 0.041 149.715454 0.091 149.718231 0.054 149.720215 0.053 149.729202 0.028 151.035233 0.056 153.050919 0.031 154.03981 1.14 155.072784 0.051 156.04425 0.06 156.080643 0.07 157.044586 0.088 157.08844 0.343 158.03363 0.049 158.039871 0.112 158.052505 0.053 158.096298 0.105 159.031357 0.031 159.041473 12.16 159.044601 0.166 159.049088 0.093 159.051453 0.035 159.053711 0.023 159.060272 0.249 159.10434 0.206 160.044815 0.065 160.055603 0.077 162.034714 0.069 162.054932 1.956 164.030518 0.289 164.043137 0.172 164.050293 0.283 165.038406 0.11 165.051117 0.022 165.05719 0.024 166.013809 0.075 166.02623 0.022 166.030472 0.022 166.032928 0.037 166.035416 0.066 166.038452 0.185 166.041901 0.02 166.046219 27.806999 166.049515 0.331 166.054382 0.181 166.056885 0.07 166.059311 0.045 166.064728 0.112 167.049545 0.154 167.072983 0.054 168.036865 0.039 168.052826 0.045 170.052643 0.028 171.047821 0.097 172.030518 0.076 172.037048 0.039 172.055664 0.059 173.057388 0.076 173.521912 0.088 173.524353 0.096 173.527039 0.028 173.530975 0.071 174.052582 0.391 174.054825 0.033 175.036469 0.029 176.030594 0.021 177.052048 0.126 178.046249 0.078 179.054214 0.064 179.066605 0.052 180.062042 1.12 182.041168 0.037 183.041595 0.059 184.056351 0.143 184.075592 0.022 185.044693 0.467 185.063461 0.329 186.042618 0.037 186.052536 7.923 186.057678 0.021 186.061234 0.044 186.062302 0.038 186.071228 1.448 187.047821 0.225 187.05574 0.027 188.043152 0.106 188.068161 0.069 188.087006 0.039 189.05098 0.029 190.046158 0.065 191.054108 0.048 192.061768 0.06 193.069733 0.079 198.052536 1.532 199.060471 0.205 200.068192 0.427 206.077728 0.141 208.093521 0.197 209.057281 0.081 211.060425 0.375 212.068344 0.383 213.076202 0.185 226.084076 2.915 227.092163 0.046 228.04631 0.551 228.057648 0.518 228.063141 0.028 228.071167 0.044 228.074829 0.039 228.078476 0.114 228.082153 0.171 228.086105 0.494 228.088745 0.392 228.099487 100.0 228.110062 0.361 228.112762 0.493 228.116592 0.154 228.120621 0.09 228.124008 0.077 228.127975 0.034 228.13176 0.029 228.140961 0.421 228.153442 0.71 228.168396 0.272 228.183319 0.133 228.197922 0.089 228.213242 0.058 229.102951 0.415 230.106277 0.198 508.165405 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010131601 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131601 SCANS=1877 57.022728 0.17 57.026329 0.267 109.044945 0.291 117.057343 2.312 130.06543 0.074 131.073151 0.253 144.044571 0.36 144.080948 0.216 157.088181 0.079 158.096313 0.043 159.041992 0.953 159.104752 0.206 162.055145 1.956 164.050873 0.048 166.013809 0.075 166.046448 10.862 173.52182 0.088 173.525528 0.088 173.530975 0.071 174.052811 0.187 177.052124 0.063 180.062363 0.71 184.057236 0.133 185.044846 0.076 186.052795 7.923 187.048477 0.096 198.052887 0.565 199.060669 0.205 200.068344 0.427 206.078033 0.093 208.093918 0.197 211.060959 0.047 212.068893 0.185 213.076538 0.17 226.08432 2.915 227.092026 0.046 228.046371 0.551 228.057648 0.518 228.099609 100.0 228.141068 0.421 228.153442 0.71 228.168396 0.272 228.183319 0.133 228.197922 0.089 228.213242 0.058 229.103165 0.415 230.106506 0.198 508.165405 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010131602 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131602 SCANS=1878 57.022884 0.209 57.02652 0.201 109.044945 0.372 117.057343 2.952 130.06543 0.095 131.073151 0.323 144.044571 0.46 144.080948 0.276 157.088181 0.101 158.096313 0.055 159.041885 1.217 159.104752 0.263 162.055145 2.497 164.050873 0.062 166.013809 0.096 166.046448 13.868 173.525116 0.112 173.531845 0.056 174.052811 0.238 177.052124 0.081 180.062363 0.906 184.057236 0.169 185.044846 0.096 186.052795 10.116 187.048477 0.122 198.052887 0.721 199.060669 0.262 200.068344 0.545 206.078033 0.119 208.093918 0.252 211.060959 0.06 212.068893 0.236 213.076538 0.218 226.08432 3.722 227.092026 0.058 228.046463 0.574 228.057831 0.662 228.099731 100.0 228.141342 0.378 228.153503 0.704 228.168427 0.242 228.183258 0.137 228.213242 0.074 229.103409 0.419 230.106644 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010131603 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131603 SCANS=1879 57.02264 0.17 57.026253 0.267 159.042465 0.05 173.521469 0.085 173.530441 0.071 228.046463 0.551 228.099548 100.0 228.153519 0.71 228.168289 0.272 228.183304 0.133 229.103012 0.415 230.106171 0.187 508.165405 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010131604 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131604 SCANS=1880 57.022644 0.169 57.026279 0.255 159.043716 0.059 173.522156 0.113 173.526001 0.095 228.046188 0.603 228.057404 0.509 228.099594 100.0 228.140884 0.541 228.153244 0.645 228.168488 0.273 228.183411 0.131 228.197922 0.114 229.103134 0.485 230.106705 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010131605 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131605 SCANS=1881 57.022884 0.209 57.02652 0.201 109.044945 0.372 117.057358 2.952 130.06543 0.095 131.073151 0.323 144.044571 0.46 144.080948 0.276 157.088181 0.101 158.096313 0.055 159.041885 1.217 159.104752 0.263 162.055176 2.497 164.050873 0.062 166.013809 0.096 166.046463 13.868 173.531845 0.056 174.052811 0.238 177.052124 0.081 180.062363 0.906 184.057236 0.169 185.044846 0.096 186.052811 10.116 187.048477 0.122 198.052887 0.721 199.060669 0.262 200.068344 0.545 206.078033 0.119 208.093918 0.252 211.060959 0.06 212.068893 0.236 213.076538 0.218 226.084351 3.722 227.092026 0.058 228.046463 0.574 228.057831 0.662 228.099731 100.0 228.141342 0.378 228.153503 0.704 228.168427 0.242 228.183258 0.137 228.213242 0.074 229.103409 0.419 230.106644 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010131606 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131606 SCANS=1882 57.02264 0.17 57.026253 0.267 159.042465 0.05 173.521469 0.085 228.046463 0.551 228.099548 100.0 228.153519 0.71 228.168289 0.272 228.183304 0.133 229.103012 0.415 230.106171 0.187 508.165405 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010131607 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131607 SCANS=1883 57.022644 0.169 57.026279 0.255 159.043716 0.059 173.526001 0.095 228.046188 0.603 228.057404 0.509 228.099594 100.0 228.140884 0.541 228.153244 0.645 228.168488 0.273 228.183411 0.131 228.197922 0.114 229.103134 0.485 230.106705 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010131608 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131608 SCANS=1884 41.038601 1.519 42.03384 8.374 43.017857 22.000999 43.054241 1.418 44.049469 2.903 55.041603 0.911 56.049358 17.792 57.056988 1.161 58.06498 5.869 68.049263 4.794 69.057098 1.746 70.064957 35.993 71.072662 5.513 72.080566 1.293 82.064896 2.968 83.060181 3.216 84.067955 8.624 84.080551 13.323 85.075653 5.976 85.088081 0.922 86.059822 6.037 86.083511 3.737 87.091377 1.284 94.064796 1.674 95.059868 0.926 96.08049 1.055 97.075836 5.365 98.083664 2.571 99.091499 23.868999 109.07608 0.875 110.083595 1.582 111.091515 3.395 112.075516 69.829002 112.07766 0.541 112.080116 0.573 112.099289 1.902 113.083252 2.954 113.10714 100.0 113.110214 1.397 113.114868 1.659 115.053955 0.669 121.075981 0.95 141.089676 0.775 141.102142 18.534 147.080048 0.998 149.706314 0.477 149.709534 0.694 149.713043 2.289 149.716217 3.593 149.718552 2.116 149.722305 0.626 149.725555 0.43 153.102249 1.394 155.117661 88.860001 155.125031 0.663 163.048035 1.285 164.042984 1.122 173.516632 1.131 173.523468 1.88 173.525543 1.702 173.529129 1.309 174.091675 1.163 175.099152 1.289 176.107178 2.354 189.038864 0.877 189.058884 0.968 191.053879 2.297 205.068756 0.778 218.065369 0.906 222.052963 1.164 232.133392 2.034 233.164886 3.401 242.140228 0.848 243.148865 1.152 257.152374 1.055 275.175171 0.922 287.199493 1.364 288.207397 2.169 314.184631 0.887 315.217987 5.529 330.21759 1.623 357.226776 0.89 418.235016 4.252 435.209198 0.843 438.240295 2.725 460.242889 1.518 477.220032 1.769 478.252167 14.357 478.32962 0.833 480.249756 1.409 520.263672 35.772999 END IONS BEGIN IONS TITLE=CCMSLIB00010131609 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131609 SCANS=1885 42.033779 0.875 44.049404 1.801 56.049274 17.792 57.056988 1.161 58.064888 5.869 68.049202 4.794 69.057098 1.746 70.064819 19.868999 71.072639 5.513 72.080551 1.293 82.064835 2.968 83.060127 3.216 84.067902 8.624 84.08046 13.323 85.07563 5.976 85.088081 0.922 86.059769 6.037 86.083511 3.737 87.091377 1.284 94.064796 1.674 95.059868 0.926 96.080421 1.055 97.075798 5.365 98.083588 2.571 99.091408 16.540001 109.07608 0.875 110.083595 1.582 111.09156 3.395 112.075447 45.893002 112.099251 1.902 113.083252 2.954 113.107094 100.0 113.114868 1.659 121.075981 0.95 141.089676 0.775 141.102142 15.744 147.080048 0.998 153.102249 1.394 155.117691 47.785999 163.048035 1.285 164.042984 1.122 173.516632 1.131 173.523331 1.88 173.529129 1.309 174.091675 1.163 175.099152 1.289 176.107178 2.354 189.038864 0.877 189.058884 0.968 191.053879 2.297 205.068756 0.778 218.065369 0.906 222.052963 1.164 232.133392 2.034 233.164886 3.401 242.140228 0.848 243.148865 1.152 257.152374 1.055 275.175171 0.922 287.199493 1.364 288.207397 2.169 314.184631 0.887 315.218018 5.529 330.21759 1.623 357.226776 0.89 418.235016 4.252 435.209198 0.843 438.240295 2.725 460.242889 1.518 477.220032 1.769 478.252167 14.357 478.32962 0.833 480.249756 1.409 520.263672 35.772999 END IONS BEGIN IONS TITLE=CCMSLIB00010131610 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131610 SCANS=1886 42.033779 0.875 44.049316 1.801 56.049244 17.792 57.056988 1.161 58.064854 5.869 68.049149 4.794 69.056999 1.746 70.064796 19.868999 71.072609 5.513 72.080551 1.293 82.064766 2.968 83.060089 3.216 84.067879 8.624 84.080429 13.323 85.075623 5.976 85.088081 0.922 86.059685 6.037 86.083488 3.737 87.091301 1.284 94.064796 1.674 95.059868 0.926 96.080421 1.055 97.075752 5.365 98.083534 2.571 99.091377 16.540001 109.07608 0.875 110.08358 1.582 111.091522 3.395 112.075432 45.893002 112.099327 1.902 113.083229 2.954 113.107071 100.0 113.114868 1.659 121.075775 0.899 141.102142 15.744 147.080048 0.998 153.102692 0.89 155.117767 38.245998 163.048035 1.285 164.042984 1.122 173.524643 1.657 174.091675 1.163 175.099258 1.289 176.107193 2.354 189.038864 0.877 189.058884 0.968 191.054062 2.297 218.065369 0.906 232.133392 2.034 233.165222 3.401 242.140228 0.848 243.148865 1.152 288.208862 0.847 315.21875 3.258 418.23703 1.679 478.251312 0.898 END IONS BEGIN IONS TITLE=CCMSLIB00010131611 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131611 SCANS=1887 173.522049 4.348 173.529129 3.66 478.253906 6.58 520.263733 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131612 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131612 SCANS=1888 44.049576 1.971 56.049389 9.587 58.065037 2.794 68.049408 2.572 69.057281 1.862 70.064903 10.474 71.072853 1.676 82.065048 1.915 83.060265 1.69 84.06797 5.652 84.080612 6.193 85.075706 2.047 86.05986 12.394 86.083603 2.051 87.091507 1.637 97.075935 3.894 98.083771 1.547 99.091507 9.106 110.083626 2.215 111.091614 4.634 112.07547 51.050999 112.099083 1.75 113.083298 3.615 113.10714 100.0 121.076172 1.977 141.089676 1.613 141.102127 25.649 153.101959 2.901 155.117615 99.457001 173.516632 2.354 173.523224 3.913 175.099014 2.295 176.107162 2.702 191.053696 4.777 205.068756 1.619 222.052963 2.422 233.164383 4.771 257.152374 2.196 275.175171 1.919 287.199493 2.838 288.206818 4.515 314.184631 1.847 315.21759 11.508 330.21759 3.379 357.226776 1.851 418.234222 8.85 435.209198 1.755 438.240295 5.672 460.242889 3.159 477.220032 3.681 478.251953 29.881001 478.32962 1.734 480.249756 2.933 520.262146 3.476 END IONS BEGIN IONS TITLE=CCMSLIB00010131613 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131613 SCANS=1889 42.033779 0.875 44.049316 1.801 56.049244 17.792 57.056988 1.161 58.064854 5.869 68.049149 4.794 69.056999 1.746 70.064796 19.868999 71.072609 5.513 72.080551 1.293 82.064766 2.968 83.060089 3.216 84.067879 8.624 84.080429 13.323 85.075623 5.976 85.088081 0.922 86.059685 6.037 86.083488 3.737 87.091301 1.284 94.064796 1.674 95.059868 0.926 96.080421 1.055 97.075752 5.365 98.083534 2.571 99.09137 16.540001 109.07608 0.875 110.08358 1.582 111.091522 3.395 112.075432 45.893002 112.099327 1.902 113.083229 2.954 113.107079 100.0 113.114868 1.659 121.075775 0.899 141.102142 15.744 147.080048 0.998 153.102692 0.89 155.117783 38.245998 163.048035 1.285 164.042984 1.122 174.091675 1.163 175.099258 1.289 176.107193 2.354 189.038864 0.877 189.058884 0.968 191.054062 2.297 218.065369 0.906 232.133392 2.034 233.165222 3.401 242.140228 0.848 243.148865 1.152 288.208862 0.847 315.21875 3.258 418.23703 1.679 478.251312 0.898 END IONS BEGIN IONS TITLE=CCMSLIB00010131615 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131615 SCANS=1891 44.049576 1.971 56.049389 9.587 58.065037 2.794 68.049408 2.572 69.057281 1.862 70.064903 10.474 71.072853 1.676 82.065048 1.915 83.060265 1.69 84.06797 5.652 84.080612 6.193 85.075706 2.047 86.05986 12.394 86.083603 2.051 87.091507 1.637 97.075935 3.894 98.083771 1.547 99.091507 9.106 110.083626 2.215 111.091614 4.634 112.075478 51.050999 112.099083 1.75 113.083298 3.615 113.10714 100.0 121.076172 1.977 141.089676 1.613 141.102127 25.649 153.101959 2.901 155.11763 99.457001 173.523224 3.913 175.099014 2.295 176.107162 2.702 191.053696 4.777 205.068756 1.619 222.052963 2.422 233.164383 4.771 257.152374 2.196 275.175171 1.919 287.199493 2.838 288.206818 4.515 314.184631 1.847 315.21759 11.508 330.21759 3.379 357.226776 1.851 418.234222 8.85 435.209198 1.755 438.240295 5.672 460.242889 3.159 477.220032 3.681 478.25177 29.881001 478.32962 1.734 480.249756 2.933 520.262146 3.476 END IONS BEGIN IONS TITLE=CCMSLIB00010131616 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131616 SCANS=1892 41.038521 1.76 42.033752 0.574 43.017715 1.667 43.054157 1.473 44.049328 1.726 50.015102 0.296 51.022923 3.99 53.038467 0.967 55.017708 0.467 55.053974 28.691 55.05722 0.79 56.049324 31.014 56.052441 1.032 57.033329 0.305 57.069637 0.729 58.064899 5.325 60.080486 0.492 63.02282 1.199 65.038475 1.443 66.046333 0.268 67.053856 1.795 72.04425 0.339 72.080429 30.032 72.085281 0.346 74.014961 0.3 74.059723 27.027 74.064758 0.489 74.067108 0.448 75.022827 0.342 76.030617 0.4 77.03846 2.265 78.046249 0.907 79.054024 3.594 81.069511 1.196 84.08046 2.685 85.064713 0.467 86.059715 0.498 86.09613 0.452 87.022781 0.194 89.038445 1.768 91.054039 6.344 93.069687 4.33 94.041252 0.559 95.049026 12.387 98.096191 19.148001 100.111633 1.273 102.046272 1.464 103.054062 5.661 104.06176 0.42 105.044617 1.535 105.069672 8.097 107.048676 0.855 107.085274 0.473 110.096252 1.485 115.054108 9.144 116.061882 1.353 116.106789 35.922001 116.109016 0.427 116.111687 0.295 117.069649 1.943 119.085274 1.306 121.064629 22.671 121.066788 0.247 126.046249 1.186 127.054115 0.378 128.061859 6.015 128.10733 0.369 129.069626 1.3 131.048874 0.429 131.085327 2.115 132.0569 0.28 133.064651 13.937 133.076401 0.375 133.101028 0.926 135.080292 1.143 141.069778 0.939 142.077423 0.527 143.085434 1.109 144.056808 2.616 145.064728 1.046 147.080292 2.042 148.075623 1.196 149.706696 0.183 149.711243 0.416 149.716187 0.594 149.718597 0.204 149.723907 0.34 151.075241 1.909 157.064651 0.357 158.072601 0.983 159.080322 14.725 159.116806 0.307 161.096054 5.129 163.075531 0.544 163.111618 0.418 165.069901 0.718 165.091644 0.348 171.080353 0.872 172.088791 0.336 173.52005 0.481 173.523132 0.62 173.52623 0.687 175.076004 0.398 175.112076 1.268 176.107285 0.793 177.091141 4.726 185.096573 0.814 187.112442 0.769 189.091415 1.111 194.117981 0.41 203.107712 0.363 212.128159 1.002 213.127533 0.37 218.153976 0.83 231.137955 1.057 236.163818 0.452 254.174591 0.639 266.174957 1.232 290.211853 0.607 308.138641 0.694 308.155304 0.523 308.221954 100.0 308.289154 0.469 308.305298 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010131617 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131617 SCANS=1893 41.038441 1.76 42.033703 0.574 43.017677 1.667 43.054081 1.473 44.049309 1.726 53.038353 0.967 55.01759 0.467 55.053974 28.691 55.05722 0.79 56.049225 31.014 56.052441 1.032 57.033329 0.305 57.069637 0.729 58.064869 5.325 60.080486 0.492 67.053856 1.795 72.04425 0.339 72.080421 30.032 72.085281 0.346 74.059677 27.027 74.064758 0.489 74.067108 0.448 79.053818 2.129 81.069458 1.196 84.08046 2.685 85.064713 0.467 86.059715 0.498 86.09613 0.452 91.053871 6.344 93.069511 2.364 95.048874 0.686 98.09613 19.148001 100.111633 1.273 103.053833 1.736 104.06176 0.42 105.069519 6.634 107.048676 0.855 107.085274 0.473 110.096252 1.485 115.053909 0.937 116.061546 0.48 116.106697 22.325001 117.069534 1.943 119.085274 1.306 121.064529 13.995 128.061615 1.261 128.10733 0.369 129.069519 1.3 131.048874 0.429 131.085251 2.115 133.06459 8.61 133.076401 0.375 133.101044 0.547 135.080292 1.143 141.069824 0.84 142.077423 0.527 143.085434 1.109 144.056854 1.046 145.064728 1.046 147.080292 2.042 148.075623 1.196 151.075241 1.909 157.064774 0.357 158.072906 0.327 159.080322 5.774 161.096054 5.129 163.075531 0.544 163.111618 0.418 165.091644 0.348 171.080353 0.872 172.088791 0.336 173.52005 0.481 173.523132 0.62 173.52623 0.687 175.076004 0.398 175.112076 1.268 176.107285 0.793 177.091141 4.726 185.096573 0.814 187.112442 0.769 189.091415 1.111 194.117981 0.41 203.107712 0.363 212.128159 1.002 213.127533 0.37 218.153976 0.83 231.137955 1.057 236.163818 0.452 254.174591 0.639 266.174957 1.232 290.211853 0.607 308.138641 0.694 308.155304 0.523 308.221954 100.0 308.289154 0.469 308.305298 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010131618 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131618 SCANS=1894 41.038429 5.674 42.033718 1.849 43.017662 5.375 43.054058 4.75 44.049294 4.765 53.038319 3.119 55.01759 1.506 55.053955 92.510002 55.05722 2.548 56.049198 100.0 56.052433 3.328 57.069675 2.349 58.064835 17.171 67.053841 5.787 72.080383 49.773998 74.059639 60.053001 74.067108 1.446 79.053795 6.866 81.069397 3.858 84.080383 6.339 86.059532 1.44 91.053802 20.457001 93.069489 7.621 95.048767 2.212 98.096039 19.479 100.111511 4.106 103.053787 5.598 104.06176 1.354 105.069435 21.392 107.048615 2.755 115.053856 3.021 116.061546 1.549 116.106598 19.058001 117.069496 6.265 119.085037 3.255 121.0644 33.596001 128.061478 4.066 129.069397 4.191 131.04863 1.383 131.085129 6.251 133.064392 17.806 135.079956 1.63 141.069611 2.71 142.077423 1.7 143.085083 1.536 144.056686 3.373 145.064575 2.44 147.080154 3.259 148.075455 2.328 151.074875 3.37 159.080139 8.946 161.095886 3.467 173.52211 1.609 173.52655 2.216 177.091095 1.676 END IONS BEGIN IONS TITLE=CCMSLIB00010131619 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131619 SCANS=1895 55.053871 1.412 56.049198 0.722 58.064884 0.433 72.080299 4.489 74.059517 2.358 98.095947 3.103 116.106468 10.173 121.064278 0.638 159.080261 0.585 161.095612 1.92 173.523956 0.62 176.106415 0.393 177.090561 1.869 194.117981 0.41 218.153671 0.83 231.137787 1.057 236.163818 0.452 254.174591 0.639 266.174774 1.232 290.211853 0.607 308.138641 0.694 308.155304 0.523 308.221893 100.0 308.289154 0.469 308.305298 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010131620 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131620 SCANS=1896 41.038475 2.196 42.033669 0.958 43.017704 3.813 43.054119 2.912 44.04932 5.749 53.038399 2.268 55.054005 90.717003 55.05722 2.189 56.049259 84.113998 56.052448 2.315 57.033329 1.014 57.069595 1.975 58.064903 17.296 60.080486 1.637 67.053886 3.533 72.04425 1.129 72.080467 100.0 72.085281 1.153 74.059723 89.992996 74.064758 1.628 74.067108 1.415 79.053879 2.523 81.069565 2.335 84.080521 8.939 85.064713 1.557 86.059883 1.657 86.09613 1.506 91.054008 11.706 93.069572 3.171 95.049133 0.982 98.096184 63.759998 100.111816 2.988 103.054077 1.077 105.069672 11.322 107.048775 1.726 107.085274 1.575 110.096252 4.945 115.054062 1.124 116.106827 74.335999 117.069595 4.32 119.085457 4.348 121.064644 46.598999 128.06192 2.005 128.10733 1.228 129.069717 2.808 131.049255 0.927 131.085373 7.043 133.064713 28.671 133.076401 1.249 133.101044 1.821 135.080444 3.807 141.070084 2.179 143.085587 3.693 144.05722 1.528 145.064835 3.484 147.080368 6.799 148.075729 3.984 151.075439 6.358 157.064774 1.188 158.072906 1.089 159.080414 19.226999 161.096237 17.08 163.075531 1.811 163.111618 1.393 165.091644 1.159 171.080353 2.904 172.088791 1.12 173.52005 1.603 173.525803 1.653 175.076004 1.326 175.112076 4.221 176.107727 2.639 177.091385 15.736 185.096573 2.709 187.112442 2.559 189.091415 3.698 203.107712 1.209 212.128159 3.336 213.127533 1.232 218.154633 1.271 231.138321 1.616 266.175659 1.125 308.223602 9.133 END IONS BEGIN IONS TITLE=CCMSLIB00010131621 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131621 SCANS=1897 41.038429 5.674 42.033718 1.849 43.017662 5.375 43.054058 4.75 44.049294 4.765 53.038319 3.119 55.01759 1.506 55.053951 92.510002 55.05722 2.548 55.058704 2.535 56.049191 100.0 56.052433 3.328 56.053913 2.458 57.069675 2.349 58.064831 17.171 67.053841 5.787 72.080376 49.773998 74.059631 60.053001 74.067108 1.446 79.053795 6.866 81.069397 3.858 84.080383 6.339 86.059532 1.44 91.05381 20.457001 93.069489 7.621 95.048767 2.212 98.096016 19.479 100.111511 4.106 103.053787 5.598 104.06176 1.354 105.06942 21.392 107.048615 2.755 115.053856 3.021 116.061546 1.549 116.106583 19.058001 117.069496 6.265 119.085037 3.255 121.064415 33.596001 128.061478 4.066 129.069397 4.191 131.04863 1.383 131.085129 6.251 133.064392 17.806 135.079956 1.63 141.069611 2.71 142.077423 1.7 143.085083 1.536 144.056686 3.373 145.064575 2.44 147.080154 3.259 148.075455 2.328 151.074875 3.37 159.080078 8.946 161.095886 3.467 173.52655 2.216 177.091095 1.676 END IONS BEGIN IONS TITLE=CCMSLIB00010131622 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131622 SCANS=1898 55.053871 1.412 56.049198 0.722 58.064884 0.433 72.080292 4.489 74.059517 2.358 98.09594 3.103 116.106461 10.173 121.064278 0.638 159.080261 0.585 161.095612 1.92 173.523804 0.62 176.106415 0.393 177.090561 1.869 194.117981 0.41 218.153671 0.83 231.137787 1.057 236.163818 0.452 254.174591 0.639 266.174774 1.232 290.211853 0.607 308.138641 0.694 308.155304 0.523 308.221893 100.0 308.289154 0.469 308.305298 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010131623 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=betaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 INCHIAUX=NWIUTZDMDHAVTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131623 SCANS=1899 41.038475 2.196 42.033669 0.958 43.017704 3.813 43.054119 2.912 44.04932 5.749 53.038399 2.268 55.054005 90.717003 55.05722 2.189 55.058716 2.003 56.049259 84.113998 56.052448 2.315 56.053936 1.519 57.033329 1.014 57.069595 1.975 58.064896 17.296 60.080486 1.637 67.053886 3.533 72.04425 1.129 72.080467 100.0 72.085281 1.153 74.059731 89.992996 74.064758 1.628 74.067108 1.415 79.053879 2.523 81.069565 2.335 84.080505 8.939 85.064713 1.557 86.059883 1.657 86.09613 1.506 91.054001 11.706 93.069572 3.171 95.049133 0.982 98.096199 63.759998 100.111816 2.988 103.054077 1.077 105.069687 11.322 107.048775 1.726 107.085274 1.575 110.096252 4.945 115.054062 1.124 116.106842 74.335999 117.069595 4.32 119.085457 4.348 121.064651 46.598999 128.06192 2.005 128.10733 1.228 129.069717 2.808 131.049255 0.927 131.085464 7.043 133.064728 28.671 133.076401 1.249 133.101044 1.821 135.080444 3.807 141.070084 2.179 143.085587 3.693 144.05722 1.528 145.064835 3.484 147.080368 6.799 148.075729 3.984 151.075439 6.358 157.064774 1.188 158.072906 1.089 159.080444 19.226999 161.096268 17.08 163.075531 1.811 163.111618 1.393 165.091644 1.159 171.080353 2.904 172.088791 1.12 173.52005 1.603 175.076004 1.326 175.112076 4.221 176.107727 2.639 177.091354 15.736 185.096573 2.709 187.112442 2.559 189.091415 3.698 203.107712 1.209 212.128159 3.336 213.127533 1.232 218.154633 1.271 231.138321 1.616 266.175659 1.125 308.223602 9.133 END IONS BEGIN IONS TITLE=CCMSLIB00010131624 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131624 SCANS=1900 41.026051 0.293 41.038651 1.88 41.255188 0.117 42.033871 0.22 43.57478 0.393 43.577255 0.393 44.049526 2.418 51.022907 0.43 53.002197 0.193 53.038574 0.159 54.010014 0.078 54.033787 0.144 55.054218 3.255 56.049461 10.419 58.065121 1.807 62.014996 0.221 63.022835 1.444 65.038483 0.349 66.041847 0.113 67.054184 0.414 69.069794 5.56 70.065056 0.255 82.065094 0.219 83.085403 0.12 84.080719 3.498 84.083 0.052 91.017746 3.601 93.033356 0.055 95.049026 0.279 97.088669 0.194 105.033463 1.271 105.044647 0.054 107.012657 0.093 110.096413 0.582 112.106613 0.159 112.109444 0.265 112.111931 100.0 112.114197 0.808 112.116486 0.629 112.119614 1.568 112.126015 0.969 112.130165 0.915 112.135422 0.384 119.012688 5.514 121.028275 0.109 121.039497 0.07 128.10701 0.106 146.993866 0.114 146.997574 0.125 147.007828 7.641 149.023163 0.632 149.699448 0.058 149.702271 0.08 149.707291 0.169 149.710419 0.106 149.715286 0.306 149.717499 0.265 149.719498 0.177 149.72319 0.119 149.72644 0.09 149.73175 0.074 150.026382 0.258 152.062057 0.052 164.985687 0.363 164.992294 0.284 165.00209 0.107 165.018341 47.578999 165.021301 0.193 165.024536 0.14 165.044556 0.267 165.050858 0.303 173.516663 0.109 173.519119 0.184 173.521637 0.119 173.524002 0.182 173.526703 0.171 178.077698 0.09 179.085632 0.114 183.028992 2.225 191.034042 3.184 195.08078 0.165 209.044571 0.633 263.070435 14.095 307.096649 9.527 392.185944 20.561001 END IONS BEGIN IONS TITLE=CCMSLIB00010131625 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131625 SCANS=1901 41.038723 0.668 41.255447 0.117 43.57478 0.393 43.577255 0.393 44.049553 1.663 53.002232 0.186 55.054245 2.222 56.049511 3.346 58.065151 1.807 67.054253 0.341 69.069817 5.249 70.065086 0.222 82.065231 0.138 83.085442 0.12 84.080757 3.498 91.018242 0.293 97.088753 0.194 105.033516 1.271 110.096451 0.582 112.111916 100.0 112.119667 1.568 112.126122 0.969 112.130135 0.915 112.135422 0.384 119.012909 0.804 128.10701 0.106 146.993866 0.114 146.997574 0.125 147.007935 7.641 149.023087 0.248 150.026123 0.131 164.985687 0.363 164.992294 0.284 165.00209 0.107 165.018463 47.578999 165.044556 0.267 165.050858 0.303 173.516663 0.109 173.519119 0.184 173.52713 0.171 179.085648 0.114 183.029129 2.225 191.034134 3.184 195.08078 0.165 209.044769 0.611 263.070496 14.095 307.096802 9.527 392.185944 20.561001 END IONS BEGIN IONS TITLE=CCMSLIB00010131626 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131626 SCANS=1902 41.038723 1.405 41.255447 0.246 44.049564 3.495 53.002232 0.391 55.054245 4.671 56.049515 7.033 58.06517 3.798 67.054253 0.716 69.069832 11.033 70.065086 0.467 82.065231 0.29 83.085442 0.253 84.080772 7.352 91.018242 0.616 97.088753 0.407 105.033516 2.672 110.096451 1.223 112.112106 83.281998 112.130531 0.488 119.012909 1.691 128.10701 0.224 146.993866 0.24 146.997574 0.263 147.007889 16.059 149.023239 0.452 164.985687 0.762 164.992294 0.597 165.00209 0.224 165.018478 100.0 165.044556 0.562 165.050858 0.636 173.519119 0.387 179.085648 0.24 183.029129 4.676 191.034134 6.692 195.08078 0.346 209.044769 1.284 263.070618 16.106001 307.096832 2.521 END IONS BEGIN IONS TITLE=CCMSLIB00010131627 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131627 SCANS=1903 44.049442 0.182 55.054203 0.129 56.049477 0.28 58.065025 0.255 69.069695 0.606 84.080589 0.467 112.111885 100.0 112.119514 1.568 112.126198 0.969 112.130112 0.915 112.135422 0.384 147.009232 0.224 149.022919 0.248 150.026123 0.131 165.018356 0.924 173.52713 0.171 263.070465 14.095 307.096832 9.527 392.186127 3.332 END IONS BEGIN IONS TITLE=CCMSLIB00010131628 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131628 SCANS=1904 43.57478 0.574 43.577255 0.573 112.111862 100.0 112.119873 1.621 112.12603 1.251 112.13002 0.944 112.135429 0.354 149.023148 0.271 173.516663 0.158 263.070374 5.022 307.09671 5.634 392.185913 30.014999 END IONS BEGIN IONS TITLE=CCMSLIB00010131629 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131629 SCANS=1905 41.038723 1.405 41.255447 0.246 44.049587 3.495 53.002232 0.391 55.054276 4.671 56.049534 7.033 58.065186 3.798 67.054253 0.716 69.069847 11.033 70.065086 0.467 82.065231 0.29 83.085442 0.253 84.080811 7.352 91.018242 0.616 97.088753 0.407 105.033539 2.672 110.096451 1.223 112.112129 83.281998 112.130531 0.488 119.012909 1.691 128.10701 0.224 146.993866 0.24 146.997574 0.263 147.007889 16.059 164.985687 0.762 164.992294 0.597 165.018478 100.0 165.044556 0.562 165.050858 0.636 173.519119 0.387 179.085648 0.24 183.029129 4.676 191.034164 6.692 195.08078 0.346 209.044769 1.284 263.070587 16.106001 307.096893 2.521 END IONS BEGIN IONS TITLE=CCMSLIB00010131630 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131630 SCANS=1906 44.049442 0.182 55.054203 0.129 56.049477 0.28 58.065025 0.255 69.069695 0.606 84.080589 0.467 112.111893 100.0 112.119499 1.568 112.126198 0.969 112.130112 0.915 112.135422 0.384 147.009232 0.224 165.018356 0.924 173.52684 0.171 263.070465 14.095 307.096832 9.527 392.186157 3.332 END IONS BEGIN IONS TITLE=CCMSLIB00010131631 PEPMASS=392.186 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=MCE-DRUG NAME=flavoxate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131631 SCANS=1907 43.57478 0.574 43.577255 0.573 112.111862 100.0 112.119873 1.621 112.12603 1.251 112.13002 0.944 112.135429 0.354 173.516663 0.158 263.070404 5.022 307.09671 5.634 392.185883 30.014999 END IONS BEGIN IONS TITLE=CCMSLIB00010131632 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131632 SCANS=1908 42.033829 0.308 47.691799 0.679 47.694603 0.643 51.02298 0.29 51.773056 0.208 53.038589 0.229 56.049442 0.333 57.069813 1.9 65.038521 0.141 67.054092 4.146 77.038467 0.572 79.054039 1.625 80.049294 1.527 84.080597 23.177999 84.082901 0.433 84.085991 0.314 95.049026 2.152 96.044388 0.146 102.091248 0.149 104.049416 0.175 105.044647 0.287 112.0755 0.491 115.054146 0.595 116.049507 0.25 117.057266 0.195 126.04631 0.199 127.054146 0.214 128.049362 0.547 128.062042 0.323 129.044586 0.849 130.039841 0.164 137.038513 0.16 138.04631 0.5 139.054214 0.815 140.049377 2.133 140.061996 0.213 141.05722 0.287 145.064743 0.643 146.060028 0.194 149.701172 0.125 149.707993 0.123 149.709579 0.26 149.713226 0.616 149.71611 0.8 149.718918 0.512 149.722427 0.28 149.726868 0.209 149.732239 0.129 150.046265 0.863 151.054123 0.608 152.049377 0.192 152.061951 11.768 153.05719 0.996 153.069733 3.383 154.065063 0.611 155.060287 0.534 155.085358 0.166 161.038315 0.135 162.046326 0.309 163.054092 5.092 164.049362 3.256 164.061981 2.327 165.044601 0.17 165.057251 0.897 165.069809 5.293 166.064957 0.854 166.077728 0.419 167.072861 1.612 167.15419 2.671 168.057022 0.205 168.068176 0.442 169.064743 5.197 170.060043 0.411 173.521912 0.368 173.524033 0.492 173.52742 0.424 176.061951 0.139 177.057281 1.677 177.070053 0.206 178.065079 3.308 178.078033 0.814 179.060333 1.147 179.072922 5.443 180.071381 0.124 180.08075 33.495998 181.075394 0.279 183.06781 0.31 188.049377 1.625 189.05722 1.413 190.055206 0.128 190.059784 0.153 190.065018 23.886 190.074905 0.183 191.060303 0.816 191.07283 10.047 192.067719 6.605 192.081085 8.242 193.052261 0.142 194.059875 0.615 195.09137 0.281 195.149094 23.223 195.159592 0.141 196.075577 4.991 196.096069 0.264 205.070145 0.152 205.075989 14.846 206.083801 24.311001 207.045441 0.519 207.067886 0.195 207.073776 0.189 207.076553 0.223 207.079987 0.606 207.082306 0.328 207.091644 100.0 207.100815 0.678 207.103012 0.68 207.106323 0.247 207.127274 0.413 207.138107 0.54 208.075668 2.525 209.083633 0.607 235.097931 1.558 386.222534 1.4 401.233582 2.57 429.239441 35.560001 429.308563 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010131633 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131633 SCANS=1909 47.691799 0.8 47.694603 0.758 67.054085 0.806 77.038437 0.365 79.054016 1.913 80.049248 1.798 84.080551 22.499001 84.085991 0.37 95.048912 1.353 112.075508 0.578 129.044571 1.0 140.049225 0.663 152.061966 1.793 153.069717 3.984 163.053879 0.523 165.069733 1.449 166.064682 0.435 166.077789 0.48 167.07283 1.898 167.15419 3.145 168.068115 0.52 169.06488 1.091 173.52356 0.555 173.52626 0.563 173.528305 0.5 178.064972 2.32 178.078506 0.729 179.072922 6.367 180.080795 39.444 181.074509 0.318 190.065033 8.52 191.072815 4.0 192.066559 5.651 192.081085 9.706 194.059647 0.381 195.149094 25.416 196.075546 5.877 196.096069 0.311 205.076004 11.465 206.083786 28.628 207.045441 0.611 207.091675 100.0 207.127274 0.486 207.138107 0.636 208.075684 2.973 235.097931 1.835 386.222534 1.648 401.233582 3.026 429.239441 41.874001 429.308563 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131634 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131634 SCANS=1910 173.528305 3.736 195.149277 26.011999 207.091827 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131635 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131635 SCANS=1911 67.054085 0.914 77.038437 0.414 79.054016 2.169 80.049248 2.039 84.080551 25.506001 84.085991 0.419 95.048912 1.534 112.075508 0.656 129.044571 1.134 140.049225 0.751 152.061966 2.032 153.069717 4.516 163.053879 0.593 165.069733 1.642 166.064682 0.493 166.077789 0.544 167.07283 2.152 167.15419 3.566 168.068115 0.59 169.06488 1.237 173.52356 0.578 173.52626 0.639 178.064972 2.63 178.078506 0.826 179.072922 7.218 180.080795 44.715 181.074509 0.36 190.065033 9.659 191.072815 4.535 192.066559 6.406 192.081085 11.003 194.059647 0.432 195.148987 7.707 196.075546 6.662 196.096069 0.353 205.076004 12.997 206.083786 32.452999 207.045395 0.562 207.091629 100.0 207.127274 0.551 207.138107 0.721 208.075684 3.371 END IONS BEGIN IONS TITLE=CCMSLIB00010131636 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131636 SCANS=1912 47.691772 1.536 47.694603 1.454 195.149078 23.193001 207.091721 100.0 235.097519 1.105 386.222473 2.004 401.233582 5.808 429.23941 80.375999 END IONS BEGIN IONS TITLE=CCMSLIB00010131637 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131637 SCANS=1913 47.691849 0.405 173.523544 0.555 195.149109 25.416 207.045486 0.611 207.09169 100.0 235.098053 1.835 386.222595 1.648 401.233612 2.129 429.239563 19.257999 429.308563 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131638 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131638 SCANS=1914 67.054085 0.914 77.038437 0.414 79.054016 2.169 80.049248 2.039 84.080566 25.506001 84.085991 0.419 95.048912 1.534 112.075508 0.656 129.044571 1.134 140.049225 0.751 152.061966 2.032 153.069717 4.516 163.053879 0.593 165.069733 1.642 166.064682 0.493 166.077789 0.544 167.07283 2.152 167.15419 3.566 168.068115 0.59 169.06488 1.237 173.52626 0.639 178.064972 2.63 178.078506 0.826 179.072937 7.218 180.08078 44.715 181.074509 0.36 190.065002 9.659 191.072815 4.535 192.066513 6.406 192.08107 11.003 194.059647 0.432 195.149017 7.707 196.075546 6.662 196.096069 0.353 205.075989 12.997 206.083771 32.452999 207.045395 0.562 207.091614 100.0 207.127274 0.551 207.138107 0.721 208.075684 3.371 END IONS BEGIN IONS TITLE=CCMSLIB00010131639 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irbesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131639 SCANS=1915 47.691849 0.405 195.149109 25.416 207.045486 0.611 207.091675 100.0 235.098053 1.835 386.222595 1.648 401.233612 2.129 429.23941 19.257999 429.308563 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131640 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131640 SCANS=1916 42.033848 0.266 43.017868 8.059 44.049484 1.647 44.979359 50.712002 44.981537 0.158 45.033497 11.781 45.987247 0.172 46.065125 0.276 46.995003 7.902 48.026836 0.261 51.022877 0.589 53.038605 0.126 55.01778 0.213 55.054188 1.509 57.069786 0.333 58.99493 0.575 60.002743 0.773 61.010563 1.857 62.989819 2.824 63.043987 0.163 65.03846 0.386 67.054054 1.023 69.069717 0.759 71.048935 0.237 72.080635 1.124 73.008064 0.142 73.010506 80.137001 73.012871 0.882 73.015068 0.206 74.015015 0.124 74.096275 18.827 74.989845 0.182 76.030685 0.137 77.038437 0.21 78.046272 0.545 79.054077 1.371 81.000336 0.177 81.069679 3.848 83.049011 0.252 83.08548 0.382 86.096375 0.128 91.021057 0.408 91.054085 1.343 93.06974 1.997 95.049034 1.027 95.085342 2.431 97.064888 0.337 97.10099 0.268 99.043808 0.406 100.111938 4.156 101.005455 7.909 102.046295 0.569 103.054092 0.163 104.061874 0.284 105.044662 0.215 105.069702 2.106 107.085327 2.438 109.064774 0.618 109.100945 1.422 111.08049 0.348 115.054085 0.198 117.069817 0.46 119.009399 0.133 119.016014 100.0 119.019302 0.995 119.022293 0.292 119.085388 3.542 121.06469 0.581 121.101021 2.125 123.08033 0.593 123.116554 0.409 126.046265 0.356 127.054153 0.145 128.061874 2.186 131.085464 1.298 133.101059 2.904 135.0802 0.574 135.116684 0.739 137.096146 0.306 143.08548 0.726 145.10112 1.943 147.080429 0.427 147.11676 1.743 149.096039 1.66 149.132263 0.554 149.698547 0.125 149.70993 0.16 149.712646 0.18 149.715393 0.594 149.717819 0.52 149.721573 0.116 149.725418 0.176 155.085449 0.485 156.093872 0.25 157.100998 1.072 159.116653 1.851 161.096054 0.674 161.13237 0.924 163.05394 0.181 163.111603 4.734 163.147842 0.483 164.062027 0.18 164.074127 0.121 165.069794 0.994 165.127762 0.232 169.101089 0.635 171.116806 1.012 173.132477 1.14 173.51857 0.394 173.520676 0.289 173.52356 0.491 173.525909 0.452 173.528931 0.418 175.111649 0.874 175.148148 0.785 177.127365 1.307 183.117081 0.577 185.132553 0.708 187.112228 0.249 187.147949 0.767 189.127426 0.483 189.163651 0.322 191.143158 0.381 192.091797 0.192 192.094788 0.569 192.097183 0.375 192.105164 90.925003 192.113297 0.379 192.115494 0.49 192.118408 0.213 192.121552 0.147 192.146378 0.553 197.132462 0.513 199.147919 0.372 201.163315 0.445 203.142868 0.656 205.158417 0.245 211.148132 0.478 213.164917 0.259 215.144043 0.381 215.179596 0.448 217.158829 0.336 221.15387 0.822 225.16478 0.238 227.179779 0.828 229.159256 0.388 229.195648 0.652 233.154129 0.302 241.195541 0.232 245.190018 2.41 257.226288 0.649 267.211029 1.514 285.221802 2.311 303.232086 1.16 494.329285 4.58 494.411743 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010131641 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131641 SCANS=1917 43.017891 1.271 44.979355 2.024 45.033543 0.55 46.995064 0.469 48.027164 0.292 55.054195 1.686 57.069786 0.372 67.054047 1.143 69.069717 0.847 71.048935 0.265 73.01049 8.947 74.096199 6.258 79.054077 1.532 81.069672 4.299 83.049011 0.281 83.08548 0.427 91.054115 0.822 93.069763 2.231 95.049194 0.348 95.085335 2.716 97.064888 0.376 97.10099 0.3 99.043808 0.454 100.1119 1.548 101.005463 2.455 105.069695 2.354 107.08532 2.724 109.064774 0.69 109.100945 1.589 111.08049 0.388 117.069939 0.514 119.016014 37.747002 119.085373 3.958 121.064789 0.649 121.10099 2.374 123.08033 0.663 123.116554 0.457 131.08548 1.45 133.101074 3.244 135.080215 0.642 135.116638 0.825 137.096146 0.341 143.08548 0.811 145.10112 2.172 147.080429 0.477 147.116776 1.948 149.096115 1.855 149.132263 0.619 155.08548 0.542 156.093872 0.279 157.100998 1.198 159.116653 2.068 161.096252 0.753 161.13237 1.032 163.111588 4.152 163.14772 0.539 165.127762 0.259 169.101089 0.71 171.116806 1.131 173.132492 1.273 173.51857 0.44 173.52066 0.323 173.523926 0.469 173.526093 0.5 173.528931 0.467 175.111649 0.977 175.148148 0.877 177.12738 1.46 183.117081 0.645 185.132553 0.792 187.112228 0.278 187.147949 0.857 189.127594 0.487 189.163651 0.36 191.143265 0.425 192.105164 100.0 192.146378 0.618 197.132462 0.573 199.147919 0.416 201.163315 0.497 203.142868 0.733 205.158417 0.274 211.148163 0.534 213.164917 0.289 215.144043 0.425 215.179596 0.5 217.158829 0.375 221.15387 0.918 225.16478 0.266 227.179886 0.925 229.159256 0.434 229.195648 0.729 233.154129 0.338 241.195541 0.259 245.190186 2.285 257.226288 0.725 267.211029 1.692 285.222046 2.582 303.232086 1.297 494.329285 5.118 494.411743 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010131642 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131642 SCANS=1918 43.017891 3.367 44.979355 5.363 45.033543 1.456 46.995064 1.243 55.054195 4.467 57.069786 0.985 67.054047 3.029 69.069717 2.245 73.01049 23.701 74.09626 16.579 79.054077 4.058 81.069717 11.389 83.049011 0.745 83.08548 1.131 91.054115 2.178 93.069763 5.91 95.049194 0.922 95.085388 7.195 97.064888 0.997 97.10099 0.794 99.043831 1.155 100.1119 4.102 101.005463 6.503 105.069695 6.235 107.085358 7.216 109.064774 1.828 109.101051 4.209 111.08049 1.029 117.069939 1.363 119.016022 100.0 119.085403 10.485 121.064789 1.72 121.101044 6.29 123.08033 1.756 123.116722 1.112 131.08548 3.843 133.101074 8.595 135.080215 1.7 135.116745 2.187 137.096146 0.905 143.08548 2.148 145.101151 5.753 147.080429 1.263 147.116821 5.159 149.096176 4.914 149.132355 1.639 155.08548 1.436 156.093872 0.739 157.100937 3.174 159.116653 5.479 161.09639 1.996 161.132416 2.734 163.111664 10.999 165.127762 0.686 169.101318 1.88 171.116852 2.997 173.132507 3.373 173.51857 1.166 173.52066 0.855 175.11171 2.588 175.148102 2.324 177.127441 2.753 183.117081 1.708 185.132614 2.097 187.112228 0.737 187.14801 2.27 189.127548 1.289 192.105194 22.597 197.132324 1.519 199.148132 1.101 201.162811 0.738 203.142487 0.809 211.148224 0.869 END IONS BEGIN IONS TITLE=CCMSLIB00010131643 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131643 SCANS=1919 48.027164 0.292 71.048935 0.265 74.096039 2.122 81.069511 1.353 95.08522 1.26 99.043793 0.454 100.111885 0.33 107.085152 0.593 109.100708 0.712 119.015923 6.823 119.085175 0.735 121.100777 0.55 123.116394 0.457 133.101044 0.766 135.116409 0.405 145.100998 0.472 147.116684 0.919 149.095978 0.786 149.132156 0.591 157.101227 0.319 159.116669 0.577 161.095963 0.382 161.132324 0.76 163.111481 3.564 163.14772 0.539 169.10054 0.306 171.116653 0.375 173.132446 0.697 173.525543 0.492 173.528931 0.467 175.111557 0.827 175.148178 0.708 177.127426 1.46 185.132446 0.404 187.147873 0.653 189.127655 0.45 189.163651 0.36 191.143265 0.425 192.105194 100.0 192.146408 0.618 197.132675 0.373 199.147659 0.33 201.163605 0.497 203.143127 0.733 205.158417 0.274 211.148117 0.534 213.164917 0.289 215.144043 0.425 215.179596 0.5 217.158829 0.375 221.153717 0.918 225.16478 0.266 227.179962 0.925 229.159256 0.434 229.195496 0.729 233.154556 0.338 241.195541 0.259 245.190262 2.285 257.226196 0.725 267.21109 1.692 285.222198 2.582 303.232147 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010131644 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131644 SCANS=1920 74.095955 0.301 81.069778 0.293 95.085281 0.357 119.016228 1.023 163.111649 0.974 173.523926 0.5 173.526642 0.534 175.111755 0.266 175.148239 0.291 177.126938 0.273 192.105133 100.0 192.146332 0.639 203.142548 0.251 221.15419 0.432 227.179718 0.432 229.195938 0.436 233.153473 0.235 245.190094 1.916 257.22641 0.531 267.210907 1.059 285.221832 2.532 303.232025 1.384 494.329285 5.461 494.411743 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010131645 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131645 SCANS=1921 43.017891 3.367 44.979416 5.363 45.033543 1.456 46.995064 1.243 55.05423 4.467 57.069786 0.985 67.054146 3.029 69.069778 2.245 73.010551 23.701 74.096336 16.579 79.054161 4.058 81.069778 11.389 83.049011 0.745 83.08548 1.131 91.054123 2.178 93.069824 5.91 95.049194 0.922 95.085442 7.195 97.064888 0.997 97.10099 0.794 99.043831 1.155 100.111931 4.102 101.005516 6.503 105.069801 6.235 107.085449 7.216 109.064774 1.828 109.101112 4.209 111.08049 1.029 117.069939 1.363 119.016083 100.0 119.085495 10.485 121.064789 1.72 121.101112 6.29 123.08033 1.756 123.116722 1.112 131.08551 3.843 133.101166 8.595 135.080231 1.7 135.116852 2.187 137.096146 0.905 143.08548 2.148 145.101181 5.753 147.080429 1.263 147.116837 5.159 149.096237 4.914 149.132355 1.639 155.08548 1.436 156.093872 0.739 157.101013 3.174 159.116653 5.479 161.09639 1.996 161.132446 2.734 163.11171 10.999 165.127762 0.686 169.101318 1.88 171.116837 2.997 173.132645 3.373 173.52066 0.855 175.111755 2.588 175.148224 2.324 177.127518 2.753 183.117081 1.708 185.132538 2.097 187.112228 0.737 187.148148 2.27 189.127548 1.289 192.10524 22.597 197.132324 1.519 199.148132 1.101 201.162811 0.738 203.142487 0.809 211.148224 0.869 END IONS BEGIN IONS TITLE=CCMSLIB00010131646 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131646 SCANS=1922 48.027164 0.292 71.048935 0.265 74.096024 2.122 81.069504 1.353 95.085236 1.26 99.043793 0.454 100.111885 0.33 107.085152 0.593 109.100708 0.712 119.01593 6.823 119.085144 0.735 121.100777 0.55 123.116394 0.457 133.101013 0.766 135.116409 0.405 145.100998 0.472 147.116684 0.919 149.095978 0.786 149.132172 0.591 157.101227 0.319 159.116669 0.577 161.095963 0.382 161.132309 0.76 163.111526 3.564 163.14772 0.539 169.10054 0.306 171.116653 0.375 173.132462 0.697 173.525543 0.492 175.111511 0.827 175.148178 0.708 177.127457 1.46 185.132446 0.404 187.147873 0.653 189.127655 0.45 189.163651 0.36 191.143265 0.425 192.105194 100.0 192.146408 0.618 197.132675 0.373 199.147659 0.33 201.163605 0.497 203.143127 0.733 205.158417 0.274 211.148117 0.534 213.164917 0.289 215.144043 0.425 215.179596 0.5 217.158829 0.375 221.153625 0.918 225.16478 0.266 227.180084 0.925 229.159256 0.434 229.195496 0.729 233.154556 0.338 241.195541 0.259 245.190308 2.285 257.226196 0.725 267.210938 1.692 285.222198 2.582 303.232147 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010131647 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=MCE-DRUG NAME=Tiamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 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=3 SPECTRUMID=CCMSLIB00010131647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131647 SCANS=1923 74.095955 0.301 81.069778 0.293 95.085281 0.357 119.016251 1.023 163.111649 0.974 173.523926 0.5 175.111755 0.266 175.148239 0.291 177.126938 0.273 192.105118 100.0 192.146332 0.639 203.142548 0.251 221.15419 0.432 227.179718 0.432 229.195938 0.436 233.153473 0.235 245.190048 1.916 257.22641 0.531 267.210876 1.059 285.221558 2.532 303.232056 1.384 494.329071 5.461 494.411743 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010131648 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131648 SCANS=1924 42.033859 0.467 43.017857 0.16 44.049507 25.186001 55.017818 0.327 56.049454 0.145 57.033428 0.226 58.065109 0.439 63.022907 0.118 67.54026 0.196 68.04937 0.175 70.065033 0.806 72.044312 0.34 72.080658 0.403 80.049347 0.155 82.06498 0.404 91.054092 0.778 94.065063 0.368 98.060051 0.358 103.054512 0.239 108.067955 0.147 114.054939 0.457 115.054115 8.192 120.080826 0.237 127.086586 0.553 128.061905 0.197 129.069733 0.558 130.065002 0.87 131.049301 0.276 135.055206 0.235 136.063019 0.233 139.054153 1.351 140.061966 0.908 141.069778 4.276 142.065063 0.153 143.072845 0.899 143.085342 0.334 144.080795 1.457 145.064743 0.318 149.713257 0.415 149.715652 0.596 149.718796 0.267 149.721664 0.137 150.046173 0.187 151.05011 0.712 152.06192 0.866 153.05719 0.658 153.065781 0.133 153.069748 0.441 154.065048 4.09 155.060272 0.21 155.072845 1.612 155.085312 0.238 156.080704 1.253 159.080215 0.618 162.046173 0.152 163.054214 0.575 164.061813 0.315 165.069839 1.773 166.065094 2.519 166.077469 0.146 167.072922 6.247 167.085541 0.963 168.068024 0.14 168.072189 0.13 168.080795 22.528999 168.08905 0.111 169.064835 0.62 169.075958 0.394 169.088791 0.964 170.096481 1.304 173.518799 0.392 173.521896 0.498 173.524277 0.563 173.527023 0.196 176.062119 0.288 177.057526 0.106 177.065704 0.177 178.06514 0.428 178.077347 0.113 179.072922 0.147 180.080887 2.674 181.060745 1.26 181.064514 0.468 181.075974 0.99 181.08873 0.462 182.083878 2.386 182.096558 3.89 183.080322 0.162 183.091583 0.384 184.099411 0.812 184.112488 0.455 191.0728 0.542 191.081512 0.15 192.080765 1.281 193.076141 0.376 193.088516 0.61 194.083801 0.158 194.096436 10.721 195.091675 0.519 195.104385 5.501 196.075607 0.246 196.096161 0.383 196.099472 0.745 196.112091 1.751 197.071106 0.16 197.10733 5.889 204.080688 0.116 205.076096 1.191 206.068573 1.834 206.083755 0.555 207.068039 0.279 207.091782 1.564 208.075912 1.549 208.099106 0.234 209.083359 0.105 209.107452 1.285 210.091476 19.99 210.112091 0.668 210.115295 0.772 211.123627 0.324 212.107559 0.224 219.092361 0.117 220.09967 0.32 221.107559 0.831 222.091476 1.821 222.115509 1.42 223.123093 3.241 224.131042 0.673 225.138809 17.349001 226.146667 0.678 227.118057 0.951 235.123062 0.649 237.102417 0.313 237.138611 0.379 238.11026 2.41 241.133972 0.477 253.117981 0.198 253.121063 0.213 253.133545 36.886002 253.146088 0.136 253.149017 0.298 269.128357 0.17 270.091827 0.592 270.137756 0.265 270.142944 0.503 270.160187 100.0 270.17337 0.302 270.177368 0.595 271.144501 0.305 279.113251 0.15 294.160583 2.832 297.123596 4.603 312.172485 0.235 322.155182 8.277 538.28125 0.652 566.276733 0.885 584.286438 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010131649 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131649 SCANS=1925 44.049538 3.235 58.065109 0.439 70.065071 0.806 72.04438 0.284 94.065025 0.368 98.060135 0.358 103.054512 0.239 114.055099 0.374 120.080826 0.237 127.086693 0.515 130.064911 0.687 131.049301 0.276 144.080917 1.457 149.716141 0.351 151.050232 0.693 154.065277 3.846 155.072968 1.612 156.080795 1.253 165.070099 0.641 167.072983 1.113 167.086136 0.383 168.080948 22.528999 169.088867 0.964 170.096588 1.304 173.518799 0.392 173.522263 0.498 180.081055 2.674 181.063629 0.321 181.089523 0.243 182.096695 3.89 184.099304 0.812 184.1129 0.455 192.080902 1.281 194.096497 10.721 195.104416 5.501 196.075394 0.246 196.096161 0.383 196.112183 1.751 197.107483 5.155 206.06868 1.168 207.068237 0.279 207.092133 0.732 208.076111 1.549 208.098602 0.234 209.107712 1.285 210.091614 19.99 210.112091 0.668 211.123764 0.324 212.108032 0.224 220.099701 0.32 221.107742 0.627 222.091568 1.821 222.115738 1.42 223.123291 1.664 224.131226 0.673 225.138992 17.349001 226.146683 0.678 227.118118 0.951 235.123016 0.649 238.110336 2.41 241.134247 0.477 253.133667 36.082001 270.091827 0.592 270.160339 100.0 271.144501 0.305 294.160736 2.832 297.12381 4.603 312.172485 0.235 322.155273 8.277 538.28125 0.652 566.276733 0.885 584.286438 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010131650 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131650 SCANS=1926 44.049538 11.658 58.065109 1.582 70.065071 2.904 72.04438 1.025 94.065025 1.327 98.060135 1.289 103.054512 0.863 114.055099 1.349 120.080826 0.855 127.086693 1.856 130.064911 2.476 131.049301 0.994 144.080917 5.251 149.716141 1.265 151.050232 2.499 154.065216 13.862 155.072968 5.811 156.080795 4.517 165.070099 2.309 167.072983 4.012 167.086136 1.379 168.080933 81.194 169.088867 3.476 170.096588 4.7 180.081055 9.636 181.063629 1.156 181.089523 0.877 182.096695 14.02 184.099304 2.925 184.1129 1.639 192.080902 4.617 194.096512 38.639 195.104416 19.825001 196.075394 0.887 196.096161 1.381 196.112183 6.312 197.107483 18.579 206.06868 4.208 207.068237 1.006 207.092133 2.637 208.076111 5.582 208.098602 0.842 209.107712 4.631 210.091599 72.042 210.112091 2.406 211.123764 1.167 212.108032 0.808 220.099701 1.152 221.107742 2.261 222.091568 6.564 222.115738 5.116 223.123291 5.999 224.131226 2.426 225.138977 62.525002 226.146683 2.443 227.118118 3.429 235.123016 2.339 238.110336 8.686 241.134247 1.719 253.133652 45.971001 270.160309 100.0 271.144501 1.101 294.160614 10.207 297.123322 1.106 END IONS BEGIN IONS TITLE=CCMSLIB00010131651 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131651 SCANS=1927 154.066299 0.254 168.081558 0.353 173.522263 0.498 194.096054 0.229 210.091843 0.9 225.139038 4.51 253.133713 36.082001 270.091827 0.592 270.16037 100.0 294.16098 1.493 297.12384 4.603 312.172485 0.235 322.155304 8.277 538.28125 0.652 566.2771 0.51 584.2854 1.835 END IONS BEGIN IONS TITLE=CCMSLIB00010131652 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131652 SCANS=1928 173.518799 1.547 225.138718 1.484 253.133484 29.087999 270.160187 100.0 297.123779 4.045 322.155243 11.649 566.276489 3.494 584.286804 18.535 END IONS BEGIN IONS TITLE=CCMSLIB00010131653 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131653 SCANS=1929 44.049538 11.658 58.065109 1.582 70.065071 2.904 72.04438 1.025 94.065025 1.327 98.060135 1.289 103.054512 0.863 114.055099 1.349 120.080826 0.855 127.086693 1.856 130.064911 2.476 131.049301 0.994 144.080917 5.251 151.050232 2.499 154.065216 13.862 155.072968 5.811 156.080795 4.517 165.070099 2.309 167.072983 4.012 167.086136 1.379 168.080948 81.194 169.088867 3.476 170.096588 4.7 180.081055 9.636 181.063629 1.156 181.089523 0.877 182.096695 14.02 184.099304 2.925 184.1129 1.639 192.080902 4.617 194.096512 38.639 195.104416 19.825001 196.075394 0.887 196.096161 1.381 196.112183 6.312 197.107483 18.579 206.06868 4.208 207.068237 1.006 207.092133 2.637 208.076111 5.582 208.098602 0.842 209.107712 4.631 210.091599 72.042 210.112091 2.406 211.123764 1.167 212.108032 0.808 220.099701 1.152 221.107742 2.261 222.091568 6.564 222.115738 5.116 223.123291 5.999 224.131226 2.426 225.138977 62.525002 226.146683 2.443 227.118118 3.429 235.123016 2.339 238.110336 8.686 241.134247 1.719 253.133667 45.971001 270.160309 100.0 271.144501 1.101 294.160614 10.207 297.123322 1.106 END IONS BEGIN IONS TITLE=CCMSLIB00010131654 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131654 SCANS=1930 154.066299 0.254 168.081558 0.353 173.523163 0.498 194.096054 0.229 210.091843 0.9 225.139038 4.51 253.133713 36.082001 270.091827 0.592 270.16037 100.0 294.16098 1.493 297.12384 4.603 312.172485 0.235 322.155304 8.277 538.28125 0.652 566.2771 0.51 584.2854 1.835 END IONS BEGIN IONS TITLE=CCMSLIB00010131655 PEPMASS=584.287 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=MCE-DRUG NAME=dihydroergotamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 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=3 SPECTRUMID=CCMSLIB00010131655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131655 SCANS=1931 225.138718 1.484 253.133484 29.087999 270.160187 100.0 297.123779 4.045 322.155243 11.649 566.276489 3.494 584.286804 18.535 END IONS BEGIN IONS TITLE=CCMSLIB00010131661 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131661 SCANS=1937 41.038563 0.111 42.033764 0.858 43.017868 0.247 43.054298 0.075 44.049511 0.107 50.015079 0.088 51.022766 3.004 53.038429 0.727 54.033634 0.191 55.01767 0.104 55.054176 7.407 55.057178 0.195 56.049389 4.696 56.053574 0.11 56.061699 0.097 57.05714 0.162 57.06963 0.065 58.065186 0.075 59.522682 0.208 59.526585 0.209 63.022682 0.307 65.038284 0.285 70.06501 1.061 71.068497 0.068 71.072845 6.479 71.076813 0.083 72.080673 5.524 72.08506 0.082 73.064682 0.576 74.014847 0.075 75.022598 1.076 77.038261 11.585 77.043282 0.198 77.046227 0.222 78.041687 0.43 78.046074 2.939 79.053955 0.126 84.075356 0.071 84.080597 1.528 84.983719 0.073 88.03054 0.073 89.038261 0.909 90.046082 0.846 91.053932 0.506 94.06517 0.056 95.048813 8.122 95.055573 0.128 95.059555 0.115 95.072731 0.065 96.052322 0.357 98.096359 0.094 99.104248 0.148 101.038429 0.086 102.04615 1.008 103.053963 24.080999 103.061218 0.429 103.066383 0.369 103.06974 0.213 103.074524 0.106 104.049271 0.3 104.06176 3.546 105.033401 1.626 105.044411 1.693 105.052666 0.212 105.069649 0.205 106.036797 1.198 106.048111 0.071 110.999382 0.134 113.015038 0.168 113.038788 0.077 114.046242 0.121 115.053993 7.001 115.062408 0.103 116.04921 0.134 116.061874 0.498 117.048042 0.061 117.057045 3.753 119.049095 0.071 121.064529 0.206 124.006981 0.099 125.015053 1.288 128.049149 0.493 128.061691 0.133 129.009933 0.339 129.044235 0.097 129.069687 0.25 130.04158 0.172 130.064896 26.337999 130.074753 0.446 130.082489 0.194 130.087463 0.244 130.093872 0.103 131.049164 0.487 131.072784 21.961 131.082108 0.321 131.090698 0.224 131.095932 0.162 132.044373 0.4 132.056946 0.545 132.080658 7.916 132.090027 0.084 132.092804 0.086 133.047958 0.446 137.014984 0.125 138.010376 1.12 138.994614 0.751 139.0056 0.245 139.010391 0.086 139.018723 0.109 139.030807 32.683998 139.04071 0.605 139.0504 0.245 139.053955 0.171 139.055634 0.233 140.026093 0.218 140.058304 0.104 141.069534 0.096 142.077835 0.106 143.073074 0.081 143.085541 0.148 144.080704 0.092 144.093506 0.241 145.08934 0.057 146.060013 0.169 147.067856 0.597 148.075684 0.09 149.015137 0.923 149.708008 0.09 149.711014 0.112 149.714828 0.181 149.717422 0.164 149.721115 0.126 149.722748 0.094 150.023056 2.77 150.053726 0.125 151.018173 0.891 151.030991 0.544 151.058334 0.136 152.026077 1.043 153.046631 0.061 154.041595 0.144 154.064896 0.081 155.072739 0.079 156.080154 0.088 157.101608 0.064 160.039337 0.284 161.042694 0.375 163.03125 0.088 164.026245 0.237 165.034042 0.268 165.047592 0.081 165.069611 0.132 166.009232 0.105 166.041855 15.492 166.053497 0.155 166.065353 0.126 166.069214 0.107 166.074631 0.146 167.025833 3.128 167.049698 19.878 167.067291 0.063 167.07193 0.335 167.074966 0.119 167.083542 0.184 168.021774 0.065 168.057632 0.666 168.076752 0.152 168.079361 0.489 169.088333 0.114 170.096603 0.432 173.515457 0.064 173.524384 0.072 173.526627 0.077 173.530014 0.063 177.046356 0.057 178.042053 0.336 178.05043 0.112 179.025589 0.141 179.051392 0.061 179.062378 0.163 180.020874 0.095 180.057648 0.112 182.036942 1.039 183.100861 0.085 184.052521 3.147 184.112137 0.694 185.120178 0.885 190.042007 0.124 192.057495 0.101 193.077957 0.358 196.071625 0.317 196.089157 0.378 204.057327 0.184 205.06546 0.18 208.052444 0.087 210.086685 0.063 210.089951 0.185 211.094971 1.142 220.088989 1.026 221.073181 0.272 223.076141 0.28 238.01062 0.102 238.025986 0.261 238.042648 0.663 238.054306 0.549 238.071228 0.069 238.099503 100.0 238.144897 0.621 238.156204 0.817 238.172424 0.273 238.188904 0.16 238.203674 0.08 238.220093 0.06 239.089859 3.469 256.110565 8.082 END IONS BEGIN IONS TITLE=CCMSLIB00010131662 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131662 SCANS=1938 42.033943 0.262 43.017864 0.105 53.038597 0.284 55.054256 5.649 56.049496 3.102 59.522659 0.198 59.52652 0.227 70.065048 0.571 71.072861 2.84 72.080658 1.907 73.064629 0.345 77.038704 0.417 78.041893 0.101 84.080719 0.819 95.049126 0.556 96.052505 0.124 102.046692 0.11 103.054192 11.597 103.060555 0.142 104.049561 0.12 104.062141 0.294 105.033447 0.591 105.044945 0.095 105.05291 0.12 106.036804 0.407 115.054276 1.87 116.061981 0.24 117.057243 0.299 125.01532 0.533 129.010452 0.106 129.069717 0.174 130.06517 5.835 130.074707 0.103 131.049667 0.174 131.072968 21.121 131.090836 0.125 131.096191 0.121 132.044449 0.435 132.057114 0.521 132.080811 6.491 133.047928 0.485 138.010803 0.179 138.994705 0.661 139.005585 0.168 139.010391 0.094 139.030945 21.507 139.050446 0.111 139.05632 0.124 140.026184 0.202 142.077957 0.101 144.080383 0.096 144.093735 0.104 146.060028 0.113 147.067902 0.461 149.015442 0.205 150.023209 2.334 150.054291 0.136 151.018311 0.464 151.031113 0.316 151.058411 0.148 152.026321 0.771 154.041351 0.104 161.042374 0.124 164.026443 0.164 165.033615 0.183 166.041931 8.158 166.074234 0.112 167.025696 0.812 167.049759 8.22 168.057571 0.265 168.076416 0.111 170.096695 0.391 178.041901 0.168 180.057419 0.118 182.03685 0.591 183.100861 0.092 184.052521 3.419 184.112274 0.31 185.120209 0.344 190.041702 0.105 193.077057 0.128 196.071487 0.345 196.089218 0.233 204.057144 0.104 205.065796 0.107 208.05304 0.09 210.089127 0.201 211.094986 1.037 220.088684 0.517 221.072906 0.136 238.026413 0.217 238.042511 0.721 238.054077 0.495 238.099457 100.0 238.144775 0.652 238.155991 0.758 238.172989 0.265 238.187851 0.151 238.203674 0.087 239.089828 3.769 256.110565 8.782 END IONS BEGIN IONS TITLE=CCMSLIB00010131663 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131663 SCANS=1939 42.033943 1.216 43.017956 0.489 53.038597 1.32 55.05426 26.268 56.049507 14.423 70.065109 2.657 71.072906 13.205 72.08075 8.866 73.064735 1.603 77.038704 1.939 78.041893 0.469 84.080719 3.807 95.049126 2.583 96.052505 0.577 102.046692 0.511 103.054192 53.923 103.060555 0.658 104.049561 0.558 104.062141 1.368 105.033478 2.747 105.044945 0.44 105.05291 0.557 106.036911 1.891 115.054276 8.694 116.061981 1.114 117.057243 1.392 125.01532 2.481 129.010452 0.493 129.069717 0.811 130.06517 27.129 130.074707 0.479 131.049667 0.809 131.072968 98.206001 131.090836 0.582 131.096191 0.562 132.044449 2.021 132.057114 2.421 132.080811 30.181999 133.047928 2.255 138.010803 0.831 138.994705 3.074 139.005585 0.781 139.010391 0.437 139.030945 100.0 139.050446 0.516 139.05632 0.575 140.026184 0.94 142.077957 0.47 144.080383 0.447 144.093735 0.484 146.060028 0.528 147.067902 2.141 149.015442 0.952 150.023209 10.854 150.054291 0.633 151.018311 2.157 151.031113 1.469 151.058411 0.687 152.026321 3.585 154.041351 0.485 161.042587 0.554 164.026443 0.761 165.033615 0.852 166.041977 37.93 166.074234 0.52 167.025528 2.769 167.049774 38.219002 168.057648 1.008 168.076416 0.515 170.096695 1.817 178.041901 0.781 180.057419 0.548 182.036819 0.585 183.100861 0.427 184.052505 1.959 184.112274 1.441 185.120209 1.602 190.041702 0.488 196.071487 1.602 204.057144 0.482 205.065796 0.5 208.05304 0.421 210.089127 0.933 211.095032 4.821 220.088074 0.412 238.100037 1.51 END IONS BEGIN IONS TITLE=CCMSLIB00010131664 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131664 SCANS=1940 59.522774 0.207 59.526665 0.184 70.065155 0.114 71.072868 0.243 72.080803 0.319 105.033661 0.12 106.037018 0.096 131.073288 0.296 139.031235 0.346 166.042084 1.136 167.02597 0.284 167.049896 1.056 168.057327 0.124 182.037277 0.213 184.052689 2.519 211.095108 0.443 220.088791 0.174 238.026871 0.213 238.042557 0.756 238.054138 0.519 238.099518 100.0 238.144806 0.579 238.156067 0.707 238.173172 0.278 238.187881 0.132 238.203674 0.091 239.089859 3.953 256.110565 9.21 END IONS BEGIN IONS TITLE=CCMSLIB00010131665 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=MCE-DRUG NAME=Radafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 INCHIAUX=RCOBKSKAZMVBHT-TVQRCGJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131665 SCANS=1941 43.017765 0.096 55.054123 0.174 56.049187 0.112 59.522533 0.177 59.526405 0.227 70.064903 0.332 71.07267 0.726 72.080467 1.118 73.064461 0.21 105.033272 0.242 106.036568 0.254 131.072891 0.792 139.030853 1.259 161.042175 0.124 166.041763 3.144 167.025726 0.812 167.049652 3.018 168.057617 0.265 182.036713 0.591 184.052414 3.419 193.077057 0.128 196.089218 0.233 211.094864 0.913 220.088745 0.517 221.072906 0.136 238.02597 0.217 238.04245 0.646 238.054001 0.437 238.099396 100.0 238.14476 0.652 238.15593 0.758 238.172806 0.26 238.18782 0.151 239.089798 3.584 256.110504 2.788 END IONS BEGIN IONS TITLE=CCMSLIB00010131666 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131666 SCANS=1942 41.02589 1.389 41.038525 0.525 44.049339 2.474 45.125446 0.795 45.128036 0.928 54.033676 3.903 55.041481 1.123 56.049263 30.561001 56.053017 0.701 58.064892 1.692 62.014809 4.705 63.022617 30.438 63.026451 0.897 64.017876 3.627 65.038261 2.241 72.04422 0.507 75.022499 0.676 77.038277 0.682 81.044502 64.240997 81.049522 0.932 81.053131 0.994 82.052345 37.175999 88.017715 1.03 89.0382 68.223999 89.044426 1.335 89.04789 1.051 89.050888 0.693 90.03347 4.713 90.046112 2.305 91.053848 1.908 95.048996 0.488 95.060219 4.129 96.055443 0.632 96.068092 1.642 104.049171 1.937 105.056953 1.504 108.044083 0.45 109.052086 0.514 110.071175 1.174 110.999458 0.617 112.007095 0.705 115.053864 1.851 116.049225 100.0 116.057541 1.765 116.064072 1.307 116.068222 0.965 117.056992 4.595 118.064835 1.592 119.072685 1.36 122.071152 6.729 124.086632 0.583 125.014931 1.276 129.009888 1.686 130.064926 0.513 131.072617 0.496 132.080566 1.208 133.088425 1.987 134.060242 0.463 136.086929 2.639 137.083344 0.805 138.010269 2.445 139.005493 1.272 139.018417 0.433 140.026031 4.374 140.04921 1.206 142.065063 1.466 146.083694 1.203 149.708389 0.608 149.710739 0.632 149.713425 0.871 149.716827 0.991 149.720001 0.834 149.72197 1.111 152.025986 0.915 153.033905 1.024 154.04158 5.927 158.083908 0.865 159.091644 2.348 164.026169 0.522 166.005508 1.893 166.041687 2.586 168.057465 3.578 169.075958 1.283 173.516571 0.456 173.520294 0.593 173.52243 0.697 173.52681 0.542 173.531754 0.446 180.021103 0.564 181.052811 14.15 182.036819 2.974 182.060516 0.697 184.086975 24.173 187.086746 3.405 193.052841 1.152 194.071426 1.487 195.033264 0.995 195.068344 40.174 196.086884 16.796 197.095047 0.55 198.10231 0.541 209.047867 23.099001 210.055695 2.516 211.063904 0.533 223.063507 4.138 259.118896 1.106 261.09021 3.158 269.084351 1.319 289.085693 3.47 290.093353 2.555 298.110931 3.101 326.105927 9.429 406.095581 0.69 406.143524 47.362 END IONS BEGIN IONS TITLE=CCMSLIB00010131667 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131667 SCANS=1943 44.049442 0.776 45.125446 0.871 45.128036 1.017 54.033741 4.277 55.041595 0.862 56.049381 15.186 58.065002 1.204 72.04422 0.556 81.044502 70.412003 81.049522 1.021 81.053131 1.09 82.052345 40.747002 89.038437 4.648 95.060219 4.525 96.055443 0.693 96.068092 1.8 108.044083 0.493 109.052086 0.564 110.071175 1.286 116.049355 100.0 116.057068 1.512 116.068344 0.83 118.065163 0.522 119.072838 1.3 122.071152 7.375 124.086632 0.639 130.064926 0.562 131.072617 0.544 132.080719 0.559 133.08847 1.868 134.060242 0.507 136.086929 2.892 137.083344 0.882 138.010483 0.873 139.018417 0.475 140.026215 3.485 142.065262 0.885 152.026199 1.003 153.033905 1.123 154.041672 6.497 158.083908 0.948 159.091644 2.573 164.026169 0.572 166.005615 2.009 166.041794 2.835 168.057556 3.415 169.075867 1.007 173.516983 0.492 173.531754 0.489 181.052826 14.651 182.036819 3.26 182.060516 0.764 184.087067 18.448 187.086746 3.733 193.052826 1.262 195.06839 34.708 196.08696 15.011 197.095047 0.603 198.10231 0.593 209.047775 19.025 210.055649 2.757 211.063904 0.585 223.063507 4.535 259.118896 1.212 261.09021 3.461 269.084351 1.445 289.085693 3.803 290.093353 2.801 298.110931 3.399 326.105927 10.334 406.095581 0.756 406.143524 51.910999 END IONS BEGIN IONS TITLE=CCMSLIB00010131668 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131668 SCANS=1944 44.049484 0.756 54.033772 4.277 55.041595 0.862 56.049397 15.186 58.065075 1.204 81.044548 61.016998 81.0494 0.597 82.052383 37.838001 89.038422 4.648 95.060234 4.525 96.055618 0.693 96.068085 1.736 108.044319 0.493 109.052086 0.564 110.071205 0.819 116.049362 100.0 116.057014 1.512 116.068344 0.83 118.065163 0.522 119.072922 1.3 122.07122 4.497 130.064926 0.562 131.072617 0.544 132.080719 0.559 133.08847 1.868 134.060242 0.507 136.086884 1.078 138.010483 0.873 139.018417 0.475 140.026199 3.485 142.065262 0.885 152.026199 1.003 153.033798 1.123 154.041672 6.497 158.083908 0.948 159.09166 1.756 164.026062 0.572 166.005524 2.009 166.041855 2.835 168.057541 3.415 169.076004 1.007 173.516983 0.492 181.052856 14.651 182.036865 1.518 184.087097 8.734 187.086777 0.985 193.052795 1.207 195.068405 21.197001 196.086945 4.788 209.047745 11.489 210.055557 0.793 223.063904 1.055 261.090302 0.664 269.084503 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010131669 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131669 SCANS=1945 45.125446 1.678 45.128036 1.96 81.044403 38.925999 82.052231 8.921 116.049339 3.476 122.070999 2.69 137.08313 0.965 173.531754 0.942 181.052689 1.727 184.086823 2.264 195.068283 7.69 196.08696 11.642 209.047684 6.709 211.063904 1.126 223.063263 7.772 259.118866 2.334 261.089813 1.422 289.085632 7.327 290.093353 5.395 298.110809 6.548 326.105865 19.908001 406.095581 1.456 406.143524 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131670 PEPMASS=406.143 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=MCE-DRUG NAME=L-778123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 INCHIAUX=JNUGFGAVPBYSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131670 SCANS=1946 44.049404 1.102 54.033676 2.676 56.049351 8.801 58.064911 1.374 72.04422 0.789 81.044487 100.0 81.049599 1.451 81.053131 1.547 82.05233 57.869999 89.038521 1.225 95.060196 3.243 96.055252 0.892 96.068092 2.556 108.043846 0.687 110.071159 1.827 116.049339 84.549004 116.057159 1.228 119.072662 0.831 122.071136 10.475 124.086632 0.908 133.08847 1.438 136.086945 4.108 137.083466 1.253 140.026276 1.853 152.026184 0.875 153.034058 1.09 154.041687 6.616 159.091644 3.655 164.026291 0.725 166.005783 1.44 166.041702 2.797 168.057587 4.368 169.075653 0.958 181.052811 14.952 182.036804 4.63 182.060516 1.085 184.087067 26.200001 187.086731 5.301 193.052841 1.793 195.068405 49.292999 196.086975 21.32 197.095047 0.857 198.10231 0.842 209.047806 27.018999 210.055679 3.916 223.063629 6.441 259.118927 0.916 261.090271 4.916 269.08429 2.053 289.085876 1.624 298.111145 2.957 326.106232 3.304 END IONS BEGIN IONS TITLE=CCMSLIB00010131671 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131671 SCANS=1947 41.038662 0.471 41.510323 0.068 41.511951 0.102 43.054279 0.183 51.022728 0.357 52.017929 0.039 53.038757 0.078 55.054256 0.51 57.022739 0.17 57.026321 0.244 63.022602 0.22 65.038239 0.076 68.049446 0.114 75.003792 0.06 75.02256 0.87 76.017754 0.114 77.001823 1.016 77.038216 0.082 78.033432 0.269 83.028793 0.396 89.038162 4.457 89.044571 0.108 89.047691 0.084 90.033394 0.073 90.04615 0.98 91.041054 0.04 92.049469 0.05 93.013252 0.202 95.028625 0.115 96.043983 0.161 98.014793 0.152 99.003738 0.069 99.022552 3.459 100.017799 0.885 102.033516 0.083 109.044708 12.038 109.052078 0.076 109.062347 0.098 113.019485 0.089 113.039154 0.16 115.054085 0.142 116.049202 2.814 116.057892 0.047 117.037834 0.116 117.057266 17.110001 117.065269 0.059 117.072479 0.099 117.077141 0.102 118.02845 0.081 118.06015 0.088 119.028885 2.736 119.03949 0.058 120.035866 0.038 123.034821 0.145 124.017555 0.089 126.033516 1.899 127.035439 0.182 128.049118 0.126 128.062378 0.056 129.057007 0.137 130.065186 1.423 131.029327 0.052 131.072998 1.577 133.044724 0.481 134.059769 1.345 135.04805 0.08 137.03949 0.917 138.027222 0.165 138.04599 0.043 139.035355 1.727 139.054062 0.232 140.030319 0.093 140.049316 0.202 141.025513 0.101 141.051651 0.058 143.072845 0.064 144.02388 0.143 144.031326 0.038 144.044312 1.096 144.055664 0.413 144.080841 0.896 145.02626 0.077 145.031952 0.116 145.088181 0.048 146.039993 2.885 146.05365 0.046 147.035095 3.774 147.046799 0.047 147.049225 0.069 148.030655 0.061 149.708237 0.081 149.710541 0.09 149.71257 0.129 149.716217 0.146 149.718857 0.143 149.720093 0.057 149.722107 0.087 151.035568 0.095 153.051682 0.057 154.025513 0.066 154.039749 1.98 155.07283 0.088 156.04454 0.078 156.080856 0.159 157.044495 0.153 157.088684 0.727 158.034515 0.064 158.039886 0.079 158.052582 0.062 158.096512 0.174 159.010696 0.135 159.017471 0.103 159.041672 19.743 159.05986 0.25 159.066406 0.082 159.072784 0.113 159.104385 0.305 160.044647 0.108 160.056198 0.113 162.03447 0.063 162.054977 0.43 164.030548 0.507 164.050018 0.326 165.038315 0.202 166.003983 0.1 166.013367 0.321 166.019897 0.252 166.029953 0.066 166.04628 45.877998 166.058624 0.693 166.062744 0.214 166.072144 0.221 166.079453 0.325 166.088806 0.118 166.098099 0.072 167.04953 0.219 167.072601 0.083 168.037338 0.061 168.079727 0.044 171.047943 0.154 172.030273 0.148 172.037399 0.075 172.055756 0.115 173.057465 0.151 173.5168 0.073 173.519043 0.11 173.522781 0.119 173.525742 0.124 173.528839 0.097 173.530624 0.087 173.533386 0.063 174.052841 0.793 177.052231 0.277 178.046555 0.14 179.054276 0.121 179.068665 0.073 180.062225 1.986 180.080521 0.045 182.041046 0.062 183.041916 0.137 184.056137 0.236 185.044907 0.828 185.063675 0.534 186.014023 0.057 186.052612 10.649 186.068359 0.314 186.071472 2.311 187.048065 0.351 187.055237 0.063 188.043503 0.151 188.068115 0.118 188.087143 0.08 190.046448 0.106 191.053467 0.074 192.061844 0.119 193.070099 0.141 198.032806 0.056 198.052734 2.454 198.07338 0.061 199.060181 0.22 200.068253 0.625 206.077805 0.263 208.093414 0.245 209.057648 0.144 211.060684 0.681 212.068542 0.673 213.076355 0.307 226.084183 3.792 228.030502 0.214 228.046341 0.641 228.057236 0.585 228.099533 100.0 228.119415 0.96 228.140869 0.503 228.153137 0.712 228.168167 0.272 228.183182 0.159 228.21286 0.058 229.103058 0.661 230.106049 0.221 508.165375 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010131672 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131672 SCANS=1948 57.02282 0.162 57.026268 0.237 109.045197 0.178 117.057266 2.019 131.072876 0.216 144.044495 0.628 144.080597 0.156 149.716614 0.206 159.041779 0.785 159.104324 0.207 162.054825 0.675 166.046371 10.568 173.516907 0.145 173.522858 0.243 173.530273 0.177 173.533081 0.128 174.052994 0.209 180.062103 0.702 186.052673 6.884 186.068787 0.197 198.052765 0.44 199.059464 0.128 200.068314 0.311 208.093307 0.201 212.069366 0.211 213.077194 0.168 226.084259 2.658 228.046448 0.596 228.057327 0.544 228.099579 100.0 228.141022 0.483 228.153198 0.713 228.183243 0.167 229.103165 0.393 230.106339 0.153 508.165375 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010131673 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131673 SCANS=1949 57.023075 0.163 57.026314 0.174 109.045197 0.234 117.057266 2.654 131.072876 0.284 144.044495 0.826 144.080597 0.205 159.041779 1.032 159.104324 0.272 162.054825 0.888 166.046371 13.892 173.530273 0.233 173.533081 0.169 174.052994 0.275 180.062103 0.923 186.052673 9.05 186.068787 0.258 198.052765 0.579 199.059464 0.169 200.068314 0.409 208.093307 0.265 212.069366 0.278 213.077194 0.221 226.084259 3.494 228.04657 0.699 228.057419 0.633 228.09967 100.0 228.141327 0.411 228.153244 0.678 229.103271 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010131674 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131674 SCANS=1950 57.022659 0.162 57.026283 0.237 173.516907 0.145 173.522522 0.243 228.046265 0.596 228.057236 0.544 228.099579 100.0 228.141083 0.483 228.153046 0.713 228.183228 0.167 229.103363 0.393 230.106186 0.153 508.165375 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010131675 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131675 SCANS=1951 57.022781 0.149 57.026215 0.205 149.716614 0.23 173.523346 0.185 228.046539 0.635 228.099487 100.0 228.140701 0.448 228.153351 0.712 228.183273 0.157 229.10289 0.396 230.106506 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010131676 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131676 SCANS=1952 57.023075 0.163 57.026314 0.174 109.045197 0.234 117.057304 2.654 131.072876 0.284 144.044495 0.826 144.080597 0.205 159.041779 1.032 159.104324 0.272 162.054947 0.888 166.046387 13.892 173.533081 0.169 174.052994 0.275 180.062103 0.923 186.052704 9.05 186.068787 0.258 198.052765 0.579 199.059464 0.169 200.068314 0.409 208.093307 0.265 212.069366 0.278 213.077194 0.221 226.084244 3.494 228.04657 0.699 228.057419 0.633 228.09967 100.0 228.141327 0.411 228.153244 0.678 229.103271 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010131677 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131677 SCANS=1953 57.022659 0.162 57.026283 0.237 173.516907 0.145 228.046265 0.596 228.057236 0.544 228.099579 100.0 228.141083 0.483 228.153046 0.713 228.183228 0.167 229.103363 0.393 230.106186 0.153 508.165375 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010131678 PEPMASS=508.164 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=MCE-DRUG NAME=ABX-1431 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131678 SCANS=1954 57.022781 0.149 57.026215 0.205 173.523346 0.185 228.046539 0.635 228.099472 100.0 228.140701 0.448 228.153351 0.712 228.183273 0.157 229.10289 0.396 230.106506 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010131679 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131679 SCANS=1955 41.038464 2.488 42.033688 10.021 43.017704 18.035 43.054096 2.379 44.049328 3.155 55.041348 1.481 56.049267 14.808 57.808372 0.996 58.064899 6.028 68.049179 3.877 69.057098 1.891 70.064796 35.278999 71.072701 5.007 72.080658 1.435 82.064827 2.258 83.060074 2.746 84.067932 7.327 84.080467 11.975 85.075798 4.801 85.088402 1.123 86.059822 5.852 86.083626 2.786 87.091476 1.412 94.064926 1.5 95.060501 1.115 97.075874 5.012 98.083557 2.776 99.091423 15.453 110.083862 1.773 111.091553 3.547 112.075394 55.601002 112.099411 1.36 113.08326 2.832 113.107079 100.0 113.115234 1.347 121.075867 1.02 141.102142 15.943 147.080276 0.971 149.707916 2.142 149.711136 2.988 149.714035 0.979 149.71907 1.202 149.723389 1.803 153.102432 1.854 155.117828 76.391998 163.047653 1.11 173.516846 0.903 173.520386 1.472 173.525116 1.585 173.528015 1.321 173.530731 1.099 175.099365 1.602 176.10759 2.684 190.12323 1.037 191.054199 2.442 202.123016 1.376 232.133698 1.069 233.165619 2.99 242.142853 1.017 243.150757 1.244 275.176605 0.809 287.201843 0.949 288.207794 2.903 315.21875 5.669 330.217834 1.734 395.199829 0.807 418.23645 2.357 438.241089 1.683 460.245117 0.926 477.220276 1.524 478.253418 13.057 480.248779 0.778 520.264099 36.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131680 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131680 SCANS=1956 42.033733 1.181 44.049362 2.489 56.049305 14.808 57.808372 0.996 58.064945 6.028 68.049217 3.877 69.057098 1.891 70.064888 18.225 71.072693 5.007 72.080658 1.435 82.064835 2.258 83.060173 2.746 84.067963 7.327 84.080551 11.975 85.075798 4.801 85.088402 1.123 86.059845 5.852 86.083626 2.786 87.091476 1.412 94.064926 1.5 95.060501 1.115 97.075874 5.012 98.083626 2.776 99.091499 15.453 110.083862 1.773 111.091591 3.547 112.075554 44.763 112.099358 1.36 113.08326 2.832 113.107185 100.0 113.114937 1.264 121.075867 1.02 141.102249 15.943 147.080276 0.971 149.714035 0.979 153.102432 1.854 155.117874 47.756001 163.047653 1.11 173.516846 0.903 173.519577 1.357 173.525665 1.585 173.530731 1.099 175.099365 1.602 176.10759 2.684 190.12323 1.037 191.054199 2.442 202.123016 1.376 232.133698 1.069 233.165619 2.99 242.142853 1.017 243.150757 1.244 275.176605 0.809 287.201843 0.949 288.207794 2.903 315.21875 5.669 330.217834 1.734 395.199829 0.807 418.23645 2.357 438.241089 1.683 460.245117 0.926 477.220276 1.524 478.253418 13.057 480.248779 0.778 520.264099 36.479 END IONS BEGIN IONS TITLE=CCMSLIB00010131681 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131681 SCANS=1957 42.033733 1.181 44.049362 2.489 56.049274 14.808 58.064919 6.028 68.049171 3.877 69.057098 1.891 70.064857 18.225 71.072647 5.007 72.080658 1.435 82.064758 2.258 83.06012 2.746 84.06794 7.327 84.080528 11.975 85.075768 4.801 85.088402 1.123 86.059814 5.852 86.083565 2.786 87.091476 1.412 94.064926 1.5 95.060501 1.115 97.075851 5.012 98.083626 2.776 99.091476 15.453 110.083763 1.773 111.091507 3.547 112.075523 44.763 112.099396 1.36 113.083206 2.832 113.107155 100.0 113.114937 1.264 121.076088 1.02 141.102234 15.943 147.080276 0.971 155.117905 41.192001 163.047653 1.11 173.525101 1.585 175.099289 1.602 176.10759 2.684 190.12323 1.037 191.054291 2.442 232.133698 1.069 233.165756 2.99 242.142853 1.017 243.150757 1.244 315.219574 2.916 418.237549 1.261 END IONS BEGIN IONS TITLE=CCMSLIB00010131682 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131682 SCANS=1958 57.808372 2.732 149.714035 2.684 173.516846 2.476 173.52626 4.081 478.252625 4.935 520.26416 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131683 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131683 SCANS=1959 56.049435 7.498 58.065079 2.626 68.049355 2.503 70.065033 7.64 71.072899 2.459 82.065025 1.841 83.060318 2.001 84.068031 4.621 84.080658 6.024 85.075935 1.992 86.059883 9.779 86.083801 2.171 97.075943 3.905 99.091591 9.962 110.084053 1.974 111.091728 4.852 112.075615 46.419998 112.099297 2.028 113.083397 2.436 113.107254 93.601997 121.075577 1.596 141.102264 25.000999 153.102432 3.883 155.117844 100.0 173.519577 2.843 173.530731 2.301 175.099472 2.666 176.10759 2.405 191.054092 4.397 202.123016 2.882 233.165405 3.677 275.176605 1.694 287.201843 1.987 288.207794 6.078 315.218323 11.87 330.217834 3.631 395.199829 1.69 418.23587 4.935 438.241089 3.524 460.245117 1.939 477.220276 3.192 478.25354 27.341999 480.248779 1.63 520.263184 4.66 END IONS BEGIN IONS TITLE=CCMSLIB00010131684 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131684 SCANS=1960 42.033733 1.181 44.049362 2.489 56.049274 14.808 58.064919 6.028 68.049171 3.877 69.057098 1.891 70.064865 18.225 71.072647 5.007 72.080658 1.435 82.064758 2.258 83.06012 2.746 84.06794 7.327 84.080528 11.975 85.075768 4.801 85.088402 1.123 86.059814 5.852 86.083565 2.786 87.091476 1.412 94.064926 1.5 95.060501 1.115 97.075851 5.012 98.083626 2.776 99.091469 15.453 110.083763 1.773 111.091507 3.547 112.075523 44.763 112.099396 1.36 113.083206 2.832 113.107155 100.0 113.114937 1.264 121.076088 1.02 141.102219 15.943 147.080276 0.971 155.11792 41.192001 163.047653 1.11 175.099289 1.602 176.10759 2.684 190.12323 1.037 191.054291 2.442 232.133698 1.069 233.165756 2.99 242.142853 1.017 243.150757 1.244 315.219574 2.916 418.237549 1.261 END IONS BEGIN IONS TITLE=CCMSLIB00010131685 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131685 SCANS=1961 57.808372 2.732 173.52626 4.081 478.252625 4.935 520.26416 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131686 PEPMASS=520.264 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=MCE-DRUG NAME=AZD3514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131686 SCANS=1962 56.049435 7.498 58.065079 2.626 68.049355 2.503 70.065033 7.64 71.072899 2.459 82.065025 1.841 83.060318 2.001 84.068031 4.621 84.080658 6.024 85.075935 1.992 86.059883 9.779 86.083801 2.171 97.075943 3.905 99.091591 9.962 110.084053 1.974 111.091728 4.852 112.075623 46.419998 112.099297 2.028 113.083397 2.436 113.107262 93.601997 121.075577 1.596 141.102264 25.000999 153.102432 3.883 155.117859 100.0 173.530731 2.301 175.099472 2.666 176.10759 2.405 191.054092 4.397 202.123016 2.882 233.165405 3.677 275.176605 1.694 287.201843 1.987 288.207794 6.078 315.218323 11.87 330.217834 3.631 395.199829 1.69 418.23587 4.935 438.241089 3.524 460.245117 1.939 477.220276 3.192 478.25354 27.341999 480.248779 1.63 520.263184 4.66 END IONS BEGIN IONS TITLE=CCMSLIB00010131687 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=MCE-DRUG NAME=Metanicotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC/C=C/c1cnccc1 INCHI=InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ INCHIAUX=JUOSGGQXEBBCJB-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131687 SCANS=1963 41.038582 0.365 42.033817 0.355 44.049393 5.86 44.052021 0.18 50.015141 0.555 51.022957 5.281 52.018219 0.07 52.030766 0.74 53.038589 1.738 54.010029 0.059 54.033779 0.307 54.046417 0.239 55.017895 0.056 58.064846 0.086 61.007294 0.084 62.015091 1.114 63.022903 7.0 64.030731 1.511 65.038521 2.744 66.046364 0.4 67.041588 0.446 67.054192 0.061 68.049423 0.128 70.064926 0.23 74.015053 0.264 75.022896 0.618 76.030701 0.28 77.038536 4.775 78.033791 3.194 78.046349 0.202 79.041595 3.888 79.043633 0.065 79.054131 1.635 80.049339 2.254 81.033447 0.096 82.064972 0.108 84.080521 4.378 84.086349 0.088 85.029121 0.568 88.030724 0.051 89.038521 20.646 89.041115 0.254 90.033768 0.071 90.042099 0.048 90.046349 15.199 90.049126 0.171 90.053001 0.092 91.041595 0.162 91.054161 1.783 92.049355 3.997 93.057243 4.694 93.059929 0.081 93.069771 0.91 94.041328 0.04 94.064934 0.796 95.049088 20.478001 95.052345 0.18 96.044342 4.057 97.053345 0.039 101.038567 0.096 102.033829 0.048 102.046356 1.408 103.054169 18.238001 103.057327 0.213 104.049393 0.496 105.044678 3.097 105.05722 0.509 105.069817 0.748 106.065025 22.35 106.068962 0.209 106.072113 0.173 108.056953 0.088 110.059975 2.145 111.03141 0.095 114.033875 0.041 115.041512 0.064 115.054169 2.021 116.049431 1.126 117.037445 0.174 117.045418 0.047 117.052292 0.225 117.057228 56.473 117.060204 0.645 117.064857 0.661 117.067543 0.042 117.072411 0.408 117.076523 0.32 117.082054 0.128 118.065041 3.627 118.067688 0.045 119.04911 0.247 119.072891 0.431 120.044312 0.041 120.071281 0.044 120.075539 0.186 120.080681 39.344002 120.08316 0.619 120.085678 0.27 120.088921 0.324 120.100945 0.163 128.049438 1.552 129.044724 0.181 129.057312 0.167 130.039932 0.033 130.042068 0.202 130.050079 0.096 130.053665 0.085 130.059372 0.683 130.065048 100.0 130.0681 1.2 130.070694 0.666 130.073639 0.722 130.079025 0.068 130.08316 0.307 130.087906 0.309 130.094269 0.119 131.072906 0.871 132.074814 0.297 132.080704 56.366001 132.083313 0.269 132.085709 0.486 132.089737 0.689 132.103867 0.348 132.110382 0.106 134.096115 0.118 146.060181 0.224 163.090652 0.09 163.123062 10.346 END IONS BEGIN IONS TITLE=CCMSLIB00010131688 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=MCE-DRUG NAME=Metanicotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC/C=C/c1cnccc1 INCHI=InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ INCHIAUX=JUOSGGQXEBBCJB-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131688 SCANS=1964 41.038548 0.856 42.033783 0.832 44.049393 13.742 44.052021 0.423 51.022896 0.41 53.038467 1.055 54.03371 0.719 58.064846 0.202 65.038422 4.402 66.04631 0.22 67.041443 0.412 70.064926 0.54 77.038414 1.289 78.033684 1.267 79.041512 0.793 79.054031 2.371 80.049232 5.285 82.064972 0.254 84.080521 10.265 84.086349 0.207 85.029121 1.331 89.038399 1.157 90.046211 5.706 90.053001 0.215 91.054054 3.369 92.049278 9.373 93.057152 4.401 93.069626 0.895 94.064919 1.865 95.048981 4.282 96.044212 3.177 102.046211 0.228 103.054062 8.885 104.049156 0.413 105.044624 0.969 105.057114 0.551 105.069763 1.57 106.064926 28.219 106.072243 0.405 110.059914 3.524 115.054115 4.739 116.04908 0.361 117.037445 0.407 117.057182 87.485001 117.065346 1.551 117.072411 0.958 117.076523 0.749 117.082054 0.299 118.064987 8.504 119.072861 0.787 120.080612 40.648998 120.088989 0.759 120.100945 0.383 128.049515 0.621 130.042068 0.473 130.065033 85.321999 130.073563 1.693 130.08316 0.719 130.087769 0.725 130.094269 0.28 131.072922 1.962 132.080673 100.0 132.090164 1.616 132.103867 0.816 132.110382 0.25 134.096115 0.277 146.060181 0.525 163.090652 0.212 163.123062 24.259001 END IONS BEGIN IONS TITLE=CCMSLIB00010131689 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=MCE-DRUG NAME=Metanicotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC/C=C/c1cnccc1 INCHI=InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ INCHIAUX=JUOSGGQXEBBCJB-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131689 SCANS=1965 41.038548 0.979 42.033779 0.951 44.049412 15.708 44.051666 0.484 44.052731 0.332 51.022896 0.468 53.038467 1.206 54.03371 0.822 65.038422 5.032 66.04631 0.251 67.041443 0.471 70.064911 0.287 77.038414 1.474 78.033684 1.448 79.041512 0.906 79.054031 2.71 80.049263 4.302 82.064972 0.291 84.080544 1.413 89.038399 1.322 90.046211 6.523 90.053001 0.246 91.054054 3.851 92.049278 10.714 93.057152 5.03 93.069641 1.022 94.065063 0.587 95.048981 4.895 96.044212 3.632 102.046211 0.261 103.054062 10.156 104.049156 0.472 105.044624 1.108 105.057114 0.63 105.069733 1.795 106.064957 9.686 110.059921 4.029 115.054146 5.417 116.04908 0.413 117.037445 0.465 117.05719 100.0 117.065262 1.773 117.072411 1.095 117.076576 0.857 117.082054 0.342 118.064995 9.721 119.072906 0.478 120.08065 11.3 128.049515 0.71 130.065048 63.801998 130.087753 0.512 131.072922 2.243 132.080734 2.449 146.060181 0.6 END IONS BEGIN IONS TITLE=CCMSLIB00010131690 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=MCE-DRUG NAME=Metanicotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC/C=C/c1cnccc1 INCHI=InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ INCHIAUX=JUOSGGQXEBBCJB-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131690 SCANS=1966 42.033802 0.295 44.049397 10.826 44.052727 0.25 70.064964 0.633 80.049255 4.366 84.080566 7.072 85.029175 1.333 91.05407 0.493 92.049255 1.31 93.069572 0.272 94.064911 1.367 103.054131 0.387 105.069778 1.213 106.064941 25.283001 106.072128 0.409 110.059875 0.371 115.054077 3.953 117.057175 49.236 117.065392 0.963 117.076416 0.407 118.064964 1.77 119.072861 0.922 120.080612 47.640999 120.088882 0.889 120.100945 0.449 130.04213 0.554 130.065018 100.0 130.073502 1.985 130.08316 0.843 130.08786 0.849 130.094269 0.328 131.072891 1.31 132.080673 71.309998 132.090149 1.181 132.103882 0.565 134.095917 0.262 163.123016 3.249 END IONS BEGIN IONS TITLE=CCMSLIB00010131691 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=MCE-DRUG NAME=Metanicotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC/C=C/c1cnccc1 INCHI=InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ INCHIAUX=JUOSGGQXEBBCJB-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131691 SCANS=1967 44.049339 5.485 58.064846 0.202 70.064873 0.329 80.049202 5.285 84.08049 10.265 84.086349 0.207 85.029083 1.331 92.049423 0.231 94.06488 1.865 105.069855 0.237 106.064903 28.219 106.072342 0.405 115.0541 0.99 117.057175 11.602 117.065826 0.2 118.064903 0.285 119.072823 0.588 120.080597 37.457001 120.089111 0.692 130.041992 0.302 130.065033 61.498001 130.073669 1.167 130.087631 0.514 131.072968 0.364 132.080673 100.0 132.090179 1.616 132.103867 0.816 132.110382 0.25 134.096268 0.277 163.090652 0.212 163.123062 24.259001 END IONS BEGIN IONS TITLE=CCMSLIB00010131692 PEPMASS=285.135 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=MCE-DRUG NAME=Nicaraven [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1 INCHI=InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=KTXBOOWDLPUROC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131692 SCANS=1968 40.525711 0.194 40.771721 0.193 41.038612 2.587 42.03389 0.236 43.041718 0.305 50.015125 7.219 51.022938 80.222 52.018192 1.25 53.038559 0.417 58.065063 8.159 68.049416 0.362 78.033737 100.0 78.035942 1.447 78.038467 0.762 78.041595 0.552 79.021263 0.368 79.041588 0.61 80.049324 1.08 96.044205 18.084 105.044655 27.662001 105.04673 0.269 106.028618 68.627998 106.032425 0.602 106.035851 0.936 106.041351 0.567 106.045403 0.569 108.044281 0.274 119.060295 2.039 122.071259 0.273 123.055107 2.829 124.039192 0.825 134.047455 0.287 145.075989 0.549 146.071198 1.454 149.715302 0.582 162.092209 0.255 162.094543 0.487 162.102539 77.317001 162.110474 0.578 163.078339 0.394 163.086563 62.721001 163.09465 0.455 173.518555 0.329 173.521881 0.377 173.524399 0.434 205.630829 0.325 206.639282 0.831 234.65358 0.405 267.124664 1.079 285.135101 28.938 END IONS BEGIN IONS TITLE=CCMSLIB00010131693 PEPMASS=285.135 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=MCE-DRUG NAME=Nicaraven [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1 INCHI=InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=KTXBOOWDLPUROC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131693 SCANS=1969 41.038437 0.558 51.022839 3.065 58.064995 11.889 78.033585 57.320999 78.038658 1.11 78.041595 0.804 79.021263 0.536 80.049187 1.574 96.044128 26.35 105.044472 2.32 106.028511 100.0 106.035851 1.363 106.041351 0.826 106.045403 0.829 119.060188 0.63 123.055046 4.123 149.714752 0.793 162.102585 53.550999 163.086639 57.483002 173.518555 0.48 173.521881 0.549 205.630829 0.473 206.639282 1.211 234.65358 0.591 267.124664 1.572 285.135101 42.166 END IONS BEGIN IONS TITLE=CCMSLIB00010131694 PEPMASS=285.135 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=MCE-DRUG NAME=Nicaraven [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1 INCHI=InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=KTXBOOWDLPUROC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131694 SCANS=1970 41.038437 0.558 51.022839 3.065 58.064938 4.721 78.033585 57.320999 78.038658 1.11 78.041595 0.804 80.049187 1.574 96.044128 26.35 105.044472 2.32 106.028496 100.0 106.035851 1.363 119.060188 0.63 123.055054 4.123 162.102554 6.35 163.086578 5.063 END IONS BEGIN IONS TITLE=CCMSLIB00010131695 PEPMASS=285.135 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=MCE-DRUG NAME=Nicaraven [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1 INCHI=InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=KTXBOOWDLPUROC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131695 SCANS=1971 58.064884 13.836 78.0336 3.655 96.044212 1.173 106.028473 100.0 106.035851 1.437 106.041351 0.961 106.045403 0.964 123.055008 1.497 162.102554 53.188999 163.086624 66.897003 173.518555 0.559 205.630829 0.551 206.639725 0.793 267.124908 1.0 285.135864 6.773 END IONS BEGIN IONS TITLE=CCMSLIB00010131696 PEPMASS=285.135 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=MCE-DRUG NAME=Nicaraven [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1 INCHI=InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=KTXBOOWDLPUROC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131696 SCANS=1972 58.065163 17.218 79.021263 1.001 106.028717 44.201 149.714752 1.481 162.102615 100.0 163.08667 79.977997 173.521881 1.026 206.639038 2.261 234.65358 1.103 267.124512 2.936 285.13501 78.739998 END IONS BEGIN IONS TITLE=CCMSLIB00010131697 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131697 SCANS=1973 42.033913 1.217 43.02916 0.274 44.049549 0.481 47.247913 0.514 47.250656 0.777 54.033844 0.536 55.029144 0.138 56.049503 0.366 57.04475 1.999 66.033829 0.175 68.049454 0.203 79.029106 0.311 80.0495 0.224 81.031807 0.227 81.044708 4.721 82.039948 0.235 83.060379 0.282 84.055649 0.174 93.044731 0.184 95.060356 1.381 96.055534 0.158 105.044701 0.509 106.039948 0.644 108.05555 0.641 117.044754 0.296 120.055611 0.479 122.071182 0.321 124.055603 0.139 125.082176 0.172 128.049561 0.26 132.055618 0.289 133.04483 0.568 134.052658 0.136 134.058746 0.238 134.071442 0.138 135.055298 0.299 137.082138 1.195 145.063385 0.276 146.071274 0.285 148.055649 1.677 149.082291 0.417 149.703949 0.283 149.707428 0.292 149.714462 0.789 149.716736 0.868 149.720428 0.302 149.726242 0.199 149.729691 0.259 150.034973 0.402 160.05574 0.855 161.082245 0.42 162.035065 0.196 162.071365 0.279 164.050613 0.28 166.06514 0.298 171.060455 0.175 172.055771 0.676 173.082214 0.297 173.517441 0.333 173.522308 0.518 173.524521 0.565 173.529816 0.39 174.03511 1.16 174.071579 0.194 174.09024 0.252 175.042892 0.334 176.050659 0.619 182.040131 0.207 183.048035 0.881 183.060669 0.268 184.055847 0.316 185.051193 0.193 185.06366 0.434 186.071442 0.678 187.042953 0.215 187.06665 0.16 188.050674 1.166 188.087112 0.138 191.060776 0.249 193.076248 0.282 195.047943 0.212 196.043091 0.171 196.055893 0.753 197.051056 0.426 198.058975 0.404 198.071426 1.391 199.066681 0.566 199.079269 2.755 200.050674 1.79 200.074478 0.203 201.045868 0.173 201.058533 0.494 202.053665 0.353 203.061523 0.614 208.043716 0.186 208.055939 0.565 209.051193 0.521 209.063736 0.876 210.058945 2.768 211.05426 0.224 211.066788 0.932 212.050735 0.526 213.046051 0.803 213.082458 0.819 214.054062 0.158 214.066406 0.827 214.090134 0.26 215.061783 0.691 216.069397 0.134 217.077316 0.197 218.071762 0.145 220.087372 0.204 221.051086 0.217 221.071182 0.494 222.046402 0.259 222.05896 0.606 223.030273 0.19 223.054474 0.18 223.066818 1.468 224.050827 2.02 224.06189 0.519 224.074631 1.176 225.046127 0.539 225.069885 1.004 225.082428 0.455 226.053925 2.811 226.066299 0.303 226.077744 0.602 226.090195 0.319 227.049072 0.18 227.061783 0.732 227.085693 0.173 228.069565 0.55 228.093185 0.235 229.077469 0.196 231.055649 0.154 235.054306 0.415 235.097855 0.18 236.038239 0.194 236.061981 0.585 237.046127 0.154 237.057617 0.178 237.06987 3.079 238.06514 0.251 238.077682 1.621 239.061691 2.231 239.072952 0.249 239.085541 0.349 240.056946 0.605 240.069489 0.769 240.080643 0.255 240.09343 0.667 241.064697 1.205 241.077347 1.819 241.101227 0.142 242.072617 0.252 242.085144 0.206 243.092865 0.137 246.066284 0.282 246.077576 0.16 248.062088 0.173 248.093201 0.263 249.046021 0.461 249.057007 0.167 249.069824 0.685 250.04129 0.326 250.054016 0.17 250.077759 0.216 251.049088 1.296 251.0616 1.228 251.072876 0.611 251.085312 0.14 252.056885 1.072 252.080688 3.266 252.093094 0.17 253.064651 0.725 253.077301 0.311 253.088577 0.388 254.072418 0.384 254.096497 0.227 255.080353 0.643 256.088135 0.506 257.0961 0.144 257.119537 0.144 260.092804 0.141 261.100952 0.137 261.113586 0.176 262.108856 0.752 262.12149 0.399 263.115875 0.174 264.056885 0.342 264.068207 0.519 265.064789 0.586 265.075958 0.605 265.088593 0.674 266.060059 0.755 266.072662 0.811 266.083435 0.215 266.096375 9.023 267.067871 1.485 267.080536 0.455 267.0914 0.249 267.104218 1.93 268.075745 0.814 268.08847 2.338 268.099518 0.453 270.104004 0.443 276.124268 0.163 278.060059 0.136 278.083923 0.185 279.067841 0.933 279.091736 0.27 280.062866 0.189 280.075897 0.39 280.088196 0.171 280.099579 0.429 280.112122 0.394 281.083557 1.004 281.107574 0.368 281.119934 0.911 282.09137 0.874 282.104004 0.304 282.115234 1.687 283.099274 6.67 283.123016 0.136 289.096222 0.348 291.067963 0.208 292.075714 0.269 293.071014 1.621 293.083466 0.224 294.078827 5.84 295.099182 2.387 296.106903 0.224 297.114685 0.564 298.146545 9.325 304.119568 0.154 306.078735 0.201 307.086456 0.355 307.09903 0.219 308.094421 13.558 309.102203 0.961 322.109894 1.379 324.036652 0.586 324.056946 0.668 324.090881 0.933 324.095825 0.175 324.102509 0.608 324.12561 100.0 324.143005 0.493 324.148102 0.562 324.160919 0.145 324.215302 0.663 325.128418 0.359 425.246124 37.93 END IONS BEGIN IONS TITLE=CCMSLIB00010131698 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131698 SCANS=1974 47.247913 0.614 47.250656 0.928 137.082138 0.483 173.517441 0.398 173.522186 0.619 173.529816 0.466 268.090149 0.433 282.115509 0.47 283.099365 0.875 294.07901 0.722 298.14682 7.393 308.095459 1.588 309.102142 0.432 324.036652 0.699 324.056946 0.798 324.090881 1.114 324.125854 100.0 324.215302 0.792 325.128174 0.429 425.246124 45.301998 END IONS BEGIN IONS TITLE=CCMSLIB00010131699 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131699 SCANS=1975 137.082138 0.488 173.522903 0.625 268.090149 0.437 282.115509 0.475 283.099365 0.883 294.07901 0.728 298.147034 7.464 308.095459 1.603 309.102142 0.436 324.036652 0.706 324.056946 0.806 324.090881 1.125 324.126221 100.0 325.128174 0.433 END IONS BEGIN IONS TITLE=CCMSLIB00010131700 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131700 SCANS=1976 47.247913 1.355 47.250656 2.048 173.521362 1.174 324.125549 9.315 425.246185 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131701 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131701 SCANS=1977 173.517441 0.398 173.529816 0.466 298.146515 5.748 324.125488 100.0 324.215302 0.792 425.245483 4.153 END IONS BEGIN IONS TITLE=CCMSLIB00010131702 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131702 SCANS=1978 137.082138 0.488 173.522903 0.625 268.090149 0.437 282.115509 0.475 283.099365 0.883 294.07901 0.728 298.147186 7.464 308.095459 1.603 309.102142 0.436 324.036652 0.706 324.056946 0.806 324.090881 1.125 324.126312 100.0 325.128174 0.433 END IONS BEGIN IONS TITLE=CCMSLIB00010131703 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131703 SCANS=1979 173.522079 7.055 324.125336 12.97 425.246094 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131704 PEPMASS=425.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY3009120 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1 INCHI=InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) INCHIAUX=HHCBMISMPSAZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131704 SCANS=1980 173.529816 2.641 298.146851 4.997 324.125458 100.0 425.245209 3.313 END IONS BEGIN IONS TITLE=CCMSLIB00010131705 PEPMASS=443.171 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=MCE-DRUG NAME=Eltrombopag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1c(O)c(-c2cccc(C(=O)O)c2)ccc1 INCHI=InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- INCHIAUX=XDXWLKQMMKQXPV-QYQHSDTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131705 SCANS=1981 42.033894 2.782 45.76709 0.27 51.022938 0.667 53.038616 0.195 54.033833 0.334 55.029041 0.697 57.044781 1.065 69.04467 6.164 70.052483 0.592 75.022873 0.647 77.038513 2.756 78.033745 0.308 78.046333 1.342 79.054184 1.284 80.049393 1.23 81.044579 0.526 89.038483 0.242 90.046341 0.181 91.054169 0.745 93.069771 0.962 95.049088 3.191 101.038536 0.363 102.046333 5.53 103.054169 0.798 105.044662 0.447 105.069855 3.226 106.065132 0.432 114.046333 0.545 115.054161 3.164 116.049377 0.441 117.057251 0.278 117.069809 0.503 118.065254 0.462 119.049072 0.723 119.073051 0.792 120.08075 4.363 121.064812 0.962 121.088585 1.745 123.080376 1.71 125.038521 0.217 126.046333 2.364 127.054153 5.659 128.049408 1.345 128.061966 25.263 128.064224 0.262 129.044632 0.72 129.057251 1.152 129.069794 2.146 130.041245 0.391 130.065048 0.688 131.049088 3.178 132.044312 1.684 132.056915 0.201 132.068741 0.317 132.080872 0.391 133.044693 0.358 133.075943 1.099 134.095749 0.364 137.038528 0.255 138.046371 1.089 139.054169 5.607 140.049423 2.255 141.057236 0.214 141.069855 2.17 142.04129 0.307 144.044434 0.275 145.064743 9.661 146.059906 0.746 147.067917 4.475 147.09169 1.226 148.055481 0.202 148.062912 0.371 148.075699 7.28 149.713791 0.339 149.715637 1.173 153.057236 1.255 154.057602 0.26 154.061325 0.194 154.065048 42.043999 154.072556 0.253 155.029236 0.214 155.049057 5.796 155.060287 5.286 155.072861 1.919 156.044296 0.733 156.05687 3.669 156.080719 15.514 157.044785 0.419 157.05217 0.21 158.039993 0.307 158.096741 0.456 159.067825 0.217 160.055588 0.558 161.107407 2.604 163.05426 0.223 164.049484 1.045 165.057358 0.397 165.070007 0.736 166.041321 1.735 166.065094 2.036 167.049591 0.64 167.072876 0.407 168.036865 0.188 168.056992 3.14 169.064789 0.956 170.05278 0.193 170.059982 0.311 171.09227 0.498 173.093872 0.382 173.51387 0.349 173.517227 0.526 173.522018 0.545 173.524796 0.661 173.526794 0.284 173.531403 0.493 174.034866 0.194 174.071365 0.272 180.044525 4.522 181.076157 0.872 182.039963 0.596 182.06012 9.51 183.047974 0.281 183.055481 0.342 183.058228 0.662 183.06044 0.486 183.067871 100.0 183.077408 0.714 183.080124 0.215 183.091553 0.219 184.055725 0.515 184.063126 0.643 184.075699 32.198002 184.08522 0.192 185.059814 0.601 185.06369 0.258 185.070862 0.258 186.071136 0.215 187.086868 0.872 188.050308 0.74 188.118484 1.197 190.064972 0.385 191.060272 0.311 191.072769 0.255 192.068146 0.468 193.064468 0.415 195.04451 0.907 196.074997 0.443 197.051331 0.238 198.055008 2.147 198.071381 0.258 199.039047 0.659 199.079224 0.537 199.086594 0.824 200.050385 0.329 200.07045 0.401 201.089798 0.815 202.097168 0.67 203.117905 1.224 209.070908 1.221 210.055084 6.706 210.059341 0.338 211.051071 0.299 211.062897 52.304001 211.066589 0.243 211.072327 0.218 211.074692 0.35 211.08667 0.394 212.050659 0.38 212.062103 0.184 212.070679 0.194 213.082108 0.278 215.057831 0.766 216.06572 1.653 216.113464 3.167 220.074997 0.32 223.066559 0.201 224.050262 0.229 224.062195 0.178 226.050171 1.732 226.053833 0.571 228.065811 7.744 229.046768 0.421 229.073639 20.027 235.049438 0.351 237.06601 0.425 237.069702 0.596 238.077713 0.305 239.061523 0.882 240.065918 1.435 240.069244 0.19 241.064621 0.472 241.077164 0.329 250.100464 0.394 252.056519 0.19 252.080673 0.449 255.076431 0.663 256.087891 0.214 260.119019 1.146 266.096191 0.377 267.104034 0.405 268.088287 0.276 279.07666 0.62 282.091278 0.181 283.098999 0.867 284.082794 0.355 286.09906 9.876 294.078461 0.517 295.099487 0.273 298.146973 0.887 299.065979 0.537 308.094269 1.29 311.094025 1.613 322.08252 1.709 324.097656 0.17 324.125427 12.948 325.109375 4.468 340.092621 7.585 342.135986 7.377 387.220184 0.852 402.144775 0.969 425.246857 1.359 443.171661 15.927 443.256195 12.096 END IONS BEGIN IONS TITLE=CCMSLIB00010131706 PEPMASS=443.171 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=MCE-DRUG NAME=Eltrombopag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1c(O)c(-c2cccc(C(=O)O)c2)ccc1 INCHI=InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- INCHIAUX=XDXWLKQMMKQXPV-QYQHSDTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131706 SCANS=1982 42.033901 5.319 57.044781 2.037 69.04467 11.785 70.052483 1.131 79.054184 2.454 91.054161 0.962 93.069771 1.839 95.049423 0.714 103.054367 1.292 105.069855 6.168 106.065132 0.826 115.054237 1.06 118.065254 0.883 119.073051 1.515 120.08075 8.341 121.064812 1.84 121.088585 3.337 123.080376 3.27 128.06189 0.82 129.06987 2.451 130.065231 0.625 132.044312 3.22 132.068741 0.607 132.080872 0.748 133.075943 2.101 134.095749 0.695 139.054321 3.703 141.06987 4.149 146.059631 1.1 147.067917 8.556 147.09169 2.345 148.062912 0.709 148.075699 13.918 154.065048 3.064 155.049011 5.167 155.072357 0.793 156.056946 0.834 156.080811 19.643 158.096741 0.872 161.107407 4.979 165.070007 1.407 166.065125 2.493 167.049591 1.223 168.057022 6.003 169.064789 1.827 171.09227 0.952 173.093872 0.73 173.51387 0.666 173.517227 1.005 173.525772 1.162 173.531403 0.943 180.044525 8.645 181.076157 1.667 182.060181 13.098 183.067993 80.552002 184.075821 27.347 185.060043 1.07 187.086868 1.667 188.118607 2.288 193.064468 0.794 195.04451 1.734 196.074997 0.846 198.055023 4.105 199.039047 1.26 199.086594 1.575 201.089798 1.558 202.097168 1.282 203.117905 2.34 209.070908 2.335 210.055222 5.802 211.062943 100.0 215.0578 1.465 216.06572 3.16 216.113464 6.056 220.074997 0.612 226.050171 3.312 228.065796 14.806 229.046768 0.806 229.073685 38.289001 235.049438 0.671 237.06601 0.813 240.065918 2.744 250.100464 0.753 255.076431 1.267 260.119019 2.19 279.07666 1.185 286.09906 18.882999 298.146973 1.697 299.065979 1.028 311.094025 3.084 322.08252 3.267 324.125641 21.524 325.109528 6.926 340.092621 14.502 342.135986 14.105 387.220184 1.629 402.144775 1.853 425.246857 2.598 443.171661 30.451 443.256195 23.127001 END IONS BEGIN IONS TITLE=CCMSLIB00010131707 PEPMASS=443.171 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=MCE-DRUG NAME=Eltrombopag (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1c(O)c(-c2cccc(C(=O)O)c2)ccc1 INCHI=InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- INCHIAUX=XDXWLKQMMKQXPV-QYQHSDTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131707 SCANS=1983 42.03389 6.604 57.04472 2.528 69.044655 14.631 70.052505 1.404 79.054184 3.046 91.054161 1.194 93.069771 2.283 95.049423 0.887 103.054367 1.604 105.06987 7.658 106.065132 1.026 115.054237 1.316 118.065254 1.096 119.073051 1.881 120.080711 10.355 121.064857 2.284 121.088638 2.095 123.080345 4.06 128.06189 1.018 129.06987 3.042 130.065231 0.776 132.044327 3.997 132.068741 0.754 133.076019 2.159 134.095749 0.863 139.05426 4.597 141.069855 5.15 146.059631 1.365 147.067947 6.06 147.091812 2.911 148.062912 0.88 148.075668 11.549 154.065048 3.803 155.049042 6.414 155.072357 0.985 156.056946 1.035 156.08078 24.386 161.10733 3.642 165.070007 1.747 166.06514 3.094 167.049591 1.518 168.057083 7.452 169.064743 2.268 171.092178 1.182 173.093872 0.906 173.51387 0.827 173.531403 1.17 180.04454 10.732 181.076157 2.069 182.060181 16.261 183.067963 100.0 184.075745 13.489 185.060104 1.329 187.087082 0.791 188.118698 1.734 195.044586 2.152 196.074997 1.05 198.055038 5.097 199.039047 1.565 199.086792 1.787 201.089722 1.601 202.096924 1.209 203.117966 1.075 209.070847 2.899 210.055481 4.535 211.062927 74.18 215.0578 1.818 216.065704 3.923 216.112885 0.951 220.074997 0.76 226.050232 4.112 229.073761 7.165 235.049438 0.834 240.065735 3.406 260.119019 2.719 286.09903 23.441999 298.146973 2.106 311.093872 3.829 324.125549 26.721001 325.109406 8.598 340.092773 2.946 342.13678 1.872 END IONS BEGIN IONS TITLE=CCMSLIB00010131708 PEPMASS=443.171 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=MCE-DRUG NAME=Eltrombopag (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1c(O)c(-c2cccc(C(=O)O)c2)ccc1 INCHI=InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- INCHIAUX=XDXWLKQMMKQXPV-QYQHSDTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131708 SCANS=1984 120.080772 4.505 121.088501 8.817 123.080544 3.418 133.075958 2.601 147.067596 2.281 148.07579 4.296 161.107422 13.156 173.525772 3.071 184.075836 33.105999 203.117538 2.733 210.054886 4.594 211.062927 7.255 216.113464 7.307 228.065796 39.122002 229.073685 100.0 340.09256 7.504 342.137024 2.356 402.144775 4.896 443.171661 80.464996 443.256134 61.110001 END IONS BEGIN IONS TITLE=CCMSLIB00010131709 PEPMASS=443.171 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=MCE-DRUG NAME=Eltrombopag (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1c(O)c(-c2cccc(C(=O)O)c2)ccc1 INCHI=InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- INCHIAUX=XDXWLKQMMKQXPV-QYQHSDTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131709 SCANS=1985 42.033913 4.159 57.044903 0.972 69.044685 11.172 70.052452 0.837 105.069824 3.075 120.080788 5.911 121.064751 1.497 121.088646 2.884 123.080338 3.054 132.044235 0.711 132.080872 0.748 133.075867 2.101 139.054596 0.781 141.069885 1.96 147.067932 8.556 147.091537 1.863 148.075714 13.918 155.048813 0.791 156.080841 12.043 158.096741 0.872 161.107468 3.279 166.065094 1.347 168.056747 1.533 169.06485 1.084 171.092392 0.774 173.517227 1.005 180.044449 1.65 182.060181 6.149 183.0681 18.768999 184.075851 27.347 185.059952 0.773 187.086792 1.667 188.118561 2.288 193.064468 0.794 195.044434 1.631 198.054993 1.753 199.086411 1.575 201.089859 1.558 202.097366 1.282 203.118057 2.34 209.070969 2.321 210.055161 5.802 211.062958 100.0 216.065735 2.055 216.113525 6.056 226.050079 1.886 228.065842 1.757 229.046768 0.806 229.073685 38.289001 237.06601 0.813 240.066162 2.116 250.100464 0.753 255.076431 1.267 260.119019 0.828 279.07666 1.185 286.099091 9.298 299.065979 1.028 311.094208 2.276 322.08252 3.267 324.125763 14.997 325.10968 5.533 340.09259 14.502 342.135834 14.105 387.220184 1.629 425.246857 2.598 443.256927 1.873 END IONS BEGIN IONS TITLE=CCMSLIB00010131710 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131710 SCANS=1986 42.033924 0.337 43.054337 0.056 44.049557 2.73 49.792191 0.146 49.795143 0.145 50.015156 0.663 51.022961 24.829 53.01984 0.088 53.038612 1.267 54.033897 0.073 55.017883 0.108 56.049549 0.859 58.065289 0.125 58.995049 0.055 59.990227 0.118 63.022953 0.05 63.779552 0.129 63.783005 0.116 65.038574 0.232 67.054214 0.678 68.04953 0.168 70.065147 2.292 71.060394 1.975 75.022926 0.054 77.038559 8.965 79.054222 5.009 81.033508 0.081 85.076065 2.074 85.082024 0.101 86.005875 0.512 88.018074 0.067 89.03849 0.085 93.044724 0.046 95.049118 15.518 95.051888 0.207 95.060287 0.109 103.032684 0.091 103.041679 0.058 103.054192 0.31 104.049438 0.203 105.03347 6.134 105.044716 2.403 107.049217 0.149 112.087738 0.088 113.038521 0.074 114.033775 0.868 116.049469 0.2 118.065132 0.162 130.065109 0.793 131.049179 0.251 131.060333 0.099 132.044357 0.153 133.028412 0.118 135.013016 0.206 135.019836 0.722 135.024994 0.576 135.031082 0.058 135.034424 0.056 135.037857 0.346 135.044067 100.0 135.046463 0.117 135.049179 0.382 135.053497 1.366 135.058807 0.047 135.063126 0.641 135.068253 0.708 135.075348 0.27 135.082077 0.167 136.047485 0.11 140.049438 0.444 141.044662 0.583 144.044403 0.625 146.060287 0.145 149.702866 0.08 149.709518 0.128 149.71376 0.231 149.716156 0.275 149.720276 0.064 149.723495 0.105 149.725998 0.079 150.054947 0.141 156.044418 0.094 157.052277 0.07 157.076035 0.141 158.047546 0.321 158.060089 1.122 159.055359 0.421 161.060089 0.188 168.044434 0.439 169.039703 2.688 170.047607 0.954 170.060181 0.103 171.055542 7.37 173.071381 0.268 173.515228 0.096 173.518066 0.128 173.523361 0.178 173.525726 0.167 173.530304 0.124 183.055374 0.205 184.063385 1.373 185.058426 0.389 185.065964 0.052 185.071091 6.984 185.085571 0.086 186.055344 0.093 186.066452 6.837 187.050278 0.349 192.011475 0.087 195.055374 0.132 197.071091 0.127 198.066376 2.116 199.074219 0.824 200.082016 0.236 202.037384 0.118 209.071136 0.044 210.066559 0.323 211.074707 0.098 211.086731 0.051 212.03479 0.181 212.04425 0.13 212.070007 0.138 212.072418 0.084 212.082062 26.128 212.091522 0.124 212.093857 0.135 212.120438 0.148 212.129807 0.187 213.08989 0.394 218.037247 0.071 222.066299 0.05 223.075073 0.092 226.098083 0.383 228.113754 0.213 236.083084 0.084 238.097809 2.294 239.093246 0.113 253.109131 0.116 255.043701 0.151 255.061447 0.429 255.07489 0.308 255.10379 0.091 255.10849 0.253 255.111588 0.233 255.124329 58.971001 255.136673 0.094 255.139908 0.229 255.144501 0.061 255.148727 0.057 255.174637 0.303 255.18718 0.377 255.20517 0.133 256.127319 0.121 263.085632 0.2 280.120453 0.261 297.080933 3.965 312.090576 0.095 389.161804 0.087 448.143616 7.055 END IONS BEGIN IONS TITLE=CCMSLIB00010131711 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131711 SCANS=1987 42.034039 0.078 44.049591 0.239 49.792191 0.146 49.795143 0.145 50.015366 0.087 51.023201 0.461 53.019028 0.088 53.038593 0.102 56.049557 0.859 58.065331 0.125 63.778931 0.129 63.783005 0.116 68.049553 0.168 70.065163 2.292 71.060394 1.975 77.038834 0.767 79.054283 2.328 85.07608 2.074 85.082024 0.101 86.005943 0.29 95.049194 1.878 95.060295 0.109 103.032684 0.091 103.054413 0.076 105.033546 0.923 105.0448 0.33 107.049286 0.114 112.087738 0.088 131.049347 0.251 135.013016 0.206 135.019836 0.722 135.024994 0.576 135.044083 100.0 135.053665 1.366 135.063126 0.641 135.068253 0.708 135.075348 0.27 135.082077 0.167 136.047485 0.11 144.044968 0.092 146.060425 0.145 149.708603 0.128 149.723495 0.105 158.06044 0.22 159.05574 0.114 161.060089 0.188 169.040039 0.428 170.047653 0.267 171.055634 7.37 173.071457 0.268 173.515228 0.096 173.518066 0.128 173.52301 0.172 173.526581 0.159 173.530304 0.124 184.063538 1.373 185.071289 5.296 185.085571 0.086 186.066574 6.837 192.011475 0.087 195.055511 0.132 197.07106 0.127 198.066544 1.331 199.07431 0.824 200.082001 0.236 210.066803 0.323 211.074707 0.098 212.03479 0.181 212.04425 0.13 212.08226 26.128 212.120438 0.148 212.129807 0.187 213.08989 0.394 218.037247 0.071 223.075516 0.092 226.098175 0.383 228.113876 0.213 236.083084 0.084 238.098038 2.294 239.09343 0.113 253.109131 0.116 255.043701 0.151 255.061447 0.429 255.07489 0.308 255.124481 58.971001 255.174637 0.303 255.18718 0.377 255.20517 0.133 256.127319 0.121 263.085632 0.2 280.120453 0.261 297.081024 3.965 312.090576 0.095 389.161804 0.087 448.143616 7.055 END IONS BEGIN IONS TITLE=CCMSLIB00010131712 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131712 SCANS=1988 42.034039 0.111 44.049591 0.341 50.015366 0.125 51.023132 0.658 53.019028 0.126 53.038593 0.146 56.049557 1.226 58.065331 0.179 63.779099 0.121 63.782917 0.135 68.049553 0.24 70.065163 3.272 71.060394 2.819 77.038689 1.095 79.054276 3.324 85.07608 2.96 85.082024 0.144 86.005943 0.415 95.049194 2.681 95.060295 0.156 103.032684 0.129 103.054413 0.108 105.033546 1.317 105.0448 0.471 107.049286 0.163 112.087738 0.125 131.049347 0.358 135.019836 0.62 135.024887 0.374 135.044189 100.0 135.052887 0.255 135.063568 0.715 135.068329 0.803 135.075562 0.308 135.081772 0.163 136.047455 0.157 144.044968 0.132 146.060425 0.207 158.06044 0.314 159.05574 0.163 161.059937 0.269 169.040039 0.611 170.047653 0.381 171.055634 10.522 173.071457 0.382 173.526581 0.227 184.063538 1.961 185.071289 7.561 185.085571 0.123 186.066559 9.761 192.011475 0.124 195.055511 0.189 197.07106 0.182 198.066544 1.9 199.07431 1.177 200.082001 0.337 210.066803 0.462 211.074707 0.14 212.03479 0.259 212.04425 0.186 212.08223 37.303001 212.120438 0.211 212.129807 0.268 213.08989 0.562 218.037247 0.102 223.075516 0.132 226.098175 0.547 228.113876 0.304 236.083084 0.119 238.098038 3.274 239.09343 0.161 253.109344 0.137 255.06134 0.467 255.07457 0.27 255.124512 65.176003 255.174805 0.394 255.187317 0.476 255.205231 0.174 256.127045 0.173 280.120056 0.166 297.081635 0.263 END IONS BEGIN IONS TITLE=CCMSLIB00010131713 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131713 SCANS=1989 51.023552 0.092 63.778824 0.129 63.783073 0.116 70.065163 0.407 77.039581 0.127 79.054451 0.102 135.013016 0.206 135.020004 0.722 135.02504 0.576 135.044205 100.0 135.053925 0.154 135.063644 0.497 135.06839 0.708 135.075363 0.253 135.082611 0.167 136.04747 0.105 161.060272 0.163 173.52301 0.172 173.530304 0.124 185.071487 0.116 186.06665 1.366 212.082428 6.924 238.098038 0.407 253.108963 0.116 255.043701 0.151 255.061676 0.429 255.075089 0.308 255.124619 58.971001 255.174927 0.303 255.187439 0.377 255.205124 0.133 256.127472 0.103 263.085632 0.2 280.120544 0.261 297.081177 3.965 448.144257 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131714 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131714 SCANS=1990 49.792191 0.205 49.795143 0.203 77.039009 0.124 135.019501 0.519 135.043808 100.0 135.053726 1.918 135.062393 0.901 135.067993 0.772 135.075165 0.379 135.08168 0.19 136.047546 0.128 149.708603 0.18 149.723495 0.148 173.515228 0.135 173.518066 0.179 186.066254 0.263 212.081955 1.186 255.061142 0.286 255.12413 45.633999 255.174088 0.331 255.186615 0.355 256.127472 0.152 280.120636 0.129 297.08075 3.397 312.090576 0.133 389.161804 0.122 448.143524 9.906 END IONS BEGIN IONS TITLE=CCMSLIB00010131715 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131715 SCANS=1991 42.034039 0.111 44.049591 0.341 50.015366 0.125 51.023132 0.658 53.019028 0.126 53.038593 0.146 56.04958 1.226 58.065331 0.179 63.779099 0.121 63.782917 0.135 68.049553 0.24 70.065178 3.272 71.060417 2.819 77.038719 1.095 79.054298 3.324 85.076118 2.96 85.082024 0.144 86.005943 0.415 95.049225 2.681 95.060295 0.156 103.032684 0.129 103.054413 0.108 105.0336 1.317 105.0448 0.471 107.049286 0.163 112.087738 0.125 131.049347 0.358 135.019836 0.62 135.024887 0.374 135.044235 100.0 135.063568 0.715 135.068329 0.803 135.075562 0.308 135.081772 0.163 136.047455 0.157 144.044968 0.132 146.060425 0.207 158.06044 0.314 159.05574 0.163 161.059937 0.269 169.040039 0.611 170.047653 0.381 171.055679 10.522 173.071457 0.382 173.527206 0.227 184.063583 1.961 185.071335 7.561 185.085571 0.123 186.06662 9.761 192.011475 0.124 195.055511 0.189 197.07106 0.182 198.066544 1.9 199.074432 1.177 200.082001 0.337 210.066803 0.462 211.074707 0.14 212.03479 0.259 212.04425 0.186 212.082291 37.303001 212.120438 0.211 212.129807 0.268 213.08989 0.562 218.037247 0.102 223.075516 0.132 226.098175 0.547 228.113876 0.304 236.083084 0.119 238.098099 3.274 239.09343 0.161 253.109344 0.137 255.06134 0.467 255.07457 0.27 255.124603 65.176003 255.174805 0.394 255.187317 0.476 255.205231 0.174 256.127045 0.173 280.120056 0.166 297.081635 0.263 END IONS BEGIN IONS TITLE=CCMSLIB00010131716 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131716 SCANS=1992 51.023552 0.092 63.778824 0.129 63.783073 0.116 70.065163 0.407 77.039581 0.127 79.054451 0.102 135.013016 0.206 135.020004 0.722 135.02504 0.576 135.044281 100.0 135.063644 0.497 135.068558 0.708 135.075363 0.253 135.082611 0.167 136.04747 0.105 161.060272 0.163 173.52301 0.172 185.071487 0.116 186.066727 1.366 212.082504 6.924 238.098038 0.407 253.108963 0.116 255.043701 0.151 255.061676 0.429 255.075089 0.308 255.124695 58.971001 255.174927 0.303 255.187439 0.377 255.205124 0.133 256.127472 0.103 263.085632 0.2 280.120544 0.261 297.081238 3.965 448.144196 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131717 PEPMASS=448.144 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=MCE-DRUG NAME=Amuvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131717 SCANS=1993 49.792191 0.205 49.795143 0.203 77.039009 0.124 135.019501 0.519 135.043823 100.0 135.053696 1.918 135.062393 0.901 135.067993 0.772 135.075165 0.379 135.08168 0.19 136.047546 0.128 149.708603 0.18 149.723495 0.148 173.515228 0.135 186.066254 0.263 212.081985 1.186 255.061142 0.286 255.124115 45.633999 255.174088 0.331 255.186615 0.355 256.127472 0.152 280.120636 0.129 297.080658 3.397 312.090576 0.133 389.161804 0.122 448.14328 9.906 END IONS BEGIN IONS TITLE=CCMSLIB00010131718 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131718 SCANS=1994 43.016968 0.087 53.771488 0.092 59.908085 0.105 66.268219 0.156 66.27224 0.23 91.054222 0.052 95.049149 0.077 109.044846 0.331 115.054207 0.24 120.036972 0.067 122.052673 0.066 126.046356 0.07 133.044846 1.611 139.054245 1.211 144.037125 0.056 146.052628 6.56 146.055298 0.067 149.711914 0.102 149.715897 0.275 149.718201 0.173 149.722733 0.052 149.726639 0.062 151.054352 0.064 152.058502 0.053 152.062073 1.374 153.069901 1.153 157.044891 0.435 159.041611 0.093 159.060333 0.05 163.05426 0.053 164.062103 0.089 165.070023 1.167 166.077896 0.113 167.085602 0.214 168.037201 0.099 169.064957 0.421 170.052765 3.472 171.060547 8.156 171.06926 0.063 172.057114 0.073 172.060562 0.219 172.068344 33.375 172.07666 0.232 172.079514 0.087 173.516708 0.113 173.521683 0.231 173.524506 0.254 173.531509 0.126 177.070175 0.06 179.060394 0.111 180.057037 0.201 181.045059 0.052 181.064972 0.55 183.060699 1.372 184.068329 0.058 185.076263 1.284 187.091782 0.097 188.043274 0.127 193.044861 0.065 193.064743 0.053 194.052689 0.113 195.06073 0.162 195.080643 0.822 196.04953 0.115 196.068497 0.097 196.088226 0.057 197.076431 0.314 199.055389 0.206 200.063278 3.893 201.051147 1.135 202.058975 0.823 203.066788 0.146 205.065002 0.065 210.047699 0.057 211.055542 0.132 212.043365 0.153 213.051422 0.598 214.059219 0.825 215.038803 0.216 215.06723 0.416 215.070633 0.06 215.074478 0.305 215.077194 0.123 215.086929 43.995998 215.096573 0.261 215.098938 0.27 215.102646 0.159 215.105804 0.066 216.089905 0.062 221.051239 0.068 221.057587 0.214 222.065369 4.825 230.054214 2.73 231.062958 0.128 232.049469 0.108 233.058044 0.139 234.065353 0.081 235.073547 0.209 244.070206 0.057 245.077789 1.079 249.052414 0.052 250.060532 0.543 265.016754 0.684 265.032288 0.444 265.058228 0.798 265.061951 0.117 265.066772 0.375 265.07019 0.235 265.08371 100.0 265.09668 0.21 265.100433 0.276 265.105133 0.134 265.109863 0.061 265.136505 0.622 265.149994 0.722 265.169312 0.253 265.186951 0.136 266.087219 0.176 539.189087 6.356 END IONS BEGIN IONS TITLE=CCMSLIB00010131719 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131719 SCANS=1995 59.908085 0.105 66.268219 0.156 66.272774 0.23 149.713974 0.127 165.070236 0.183 167.085449 0.124 172.068893 0.306 173.516708 0.113 173.521378 0.231 173.525543 0.254 173.531509 0.126 181.065186 0.158 183.061066 0.247 195.060867 0.162 195.08075 0.82 197.076584 0.314 200.062988 0.16 202.05867 0.207 213.051651 0.553 214.059601 0.605 215.038803 0.216 215.087173 34.508999 222.06572 1.254 230.054413 2.73 231.063431 0.128 233.058548 0.139 235.074142 0.187 245.077972 1.079 250.060852 0.516 265.016754 0.684 265.032288 0.444 265.058228 0.798 265.083771 100.0 265.136505 0.622 265.149994 0.722 265.169312 0.253 265.186951 0.136 266.08728 0.176 539.189087 6.356 END IONS BEGIN IONS TITLE=CCMSLIB00010131720 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131720 SCANS=1996 66.272835 0.209 165.070236 0.272 167.085449 0.185 172.068893 0.455 173.521378 0.343 173.526154 0.378 181.065186 0.236 183.061066 0.367 195.060867 0.241 195.08075 1.22 197.076584 0.467 200.062988 0.238 202.05867 0.307 213.051651 0.822 214.059601 0.901 215.038803 0.321 215.087173 51.333 222.06572 1.865 230.054413 4.061 231.063431 0.191 233.058548 0.207 235.074142 0.278 245.077972 1.604 250.060852 0.767 265.017334 0.718 265.032684 0.661 265.058228 1.188 265.084198 100.0 266.087524 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010131721 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131721 SCANS=1997 66.268219 0.156 66.272736 0.23 173.516708 0.113 173.531509 0.126 265.016357 0.684 265.03186 0.402 265.083649 100.0 265.136505 0.622 265.150085 0.722 265.170074 0.253 265.186951 0.136 266.087097 0.176 539.191101 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010131722 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131722 SCANS=1998 59.908085 0.263 149.713974 0.318 173.524872 0.571 265.083374 100.0 265.149811 0.76 265.167725 0.301 539.188904 15.946 END IONS BEGIN IONS TITLE=CCMSLIB00010131723 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131723 SCANS=1999 66.272835 0.209 165.070236 0.272 167.085449 0.185 172.068893 0.455 173.526154 0.378 181.065186 0.236 183.061066 0.367 195.060867 0.241 195.08075 1.22 197.076584 0.467 200.062988 0.238 202.05867 0.307 213.051651 0.822 214.059601 0.901 215.038803 0.321 215.087173 51.333 222.06572 1.865 230.054413 4.061 231.063431 0.191 233.058548 0.207 235.074142 0.278 245.077972 1.604 250.060852 0.767 265.017334 0.718 265.032684 0.661 265.058228 1.188 265.084198 100.0 266.087524 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010131724 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131724 SCANS=2000 66.268219 0.156 66.272736 0.23 173.516708 0.113 265.016357 0.684 265.03186 0.402 265.083649 100.0 265.136505 0.622 265.150085 0.722 265.170074 0.253 265.186951 0.136 266.087097 0.176 539.191101 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010131725 PEPMASS=539.19 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=MCE-DRUG NAME=LX-1031 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1 INCHI=InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1 INCHIAUX=XNMUICFMGGQSMZ-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131725 SCANS=2001 59.908085 0.263 173.524872 0.571 265.083374 100.0 265.149811 0.76 265.167725 0.301 539.188843 15.946 END IONS BEGIN IONS TITLE=CCMSLIB00010131726 PEPMASS=245.128 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=MCE-DRUG NAME=SAR407899 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131726 SCANS=2002 41.038551 0.252 42.033772 4.924 53.038445 0.43 55.0541 21.068001 55.057308 0.559 56.049385 33.416 56.052422 0.968 56.055855 0.339 57.069771 0.856 60.986492 0.123 61.010643 0.258 63.0229 2.966 64.018127 0.125 65.038498 0.49 67.054077 3.455 69.057098 0.332 78.997009 0.148 79.054184 0.362 82.064941 1.358 84.06881 0.655 84.080719 100.0 84.086235 0.394 84.089981 0.757 84.092621 0.854 84.095947 0.34 89.038506 7.339 90.033775 0.222 91.054146 0.801 95.049049 0.289 97.007553 0.476 99.022873 0.154 100.018089 0.215 107.04911 0.37 116.049393 4.065 134.059967 0.421 135.044083 0.126 144.044327 8.832 149.716064 0.388 149.717865 0.27 154.040024 0.108 157.011032 0.497 162.054977 24.466 162.062866 0.14 162.070801 0.236 166.99559 0.496 173.51825 0.404 173.522446 0.18 173.524918 0.228 185.00621 0.351 205.612259 0.337 245.07016 0.274 245.128693 48.615002 END IONS BEGIN IONS TITLE=CCMSLIB00010131727 PEPMASS=245.128 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=MCE-DRUG NAME=SAR407899 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131727 SCANS=2003 41.038551 0.252 42.033772 4.924 53.038445 0.43 55.0541 21.068001 55.057308 0.559 56.049385 33.416 56.052422 0.968 56.055855 0.339 57.069771 0.856 65.038383 0.367 67.054077 3.455 69.057098 0.332 82.064941 1.358 84.06881 0.655 84.080719 100.0 84.086235 0.394 84.089981 0.757 84.092621 0.854 84.095947 0.34 144.044434 1.133 157.011459 0.271 162.055038 11.344 162.070801 0.236 166.995682 0.496 173.51825 0.404 185.006287 0.351 205.612259 0.337 245.07016 0.274 245.128693 48.615002 END IONS BEGIN IONS TITLE=CCMSLIB00010131728 PEPMASS=245.128 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=MCE-DRUG NAME=SAR407899 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131728 SCANS=2004 41.038551 0.755 42.033703 14.735 53.038445 1.287 55.054047 63.049 55.057274 1.672 55.058758 1.484 56.049297 100.0 56.052475 2.897 56.054115 1.993 56.055855 1.014 57.069691 2.56 65.038383 1.098 67.053986 10.341 69.057098 0.994 82.064873 4.065 84.080528 64.186996 84.086235 1.18 84.089409 0.831 144.044434 3.39 157.011459 0.811 162.05513 18.915001 173.51825 1.208 END IONS BEGIN IONS TITLE=CCMSLIB00010131729 PEPMASS=245.128 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=MCE-DRUG NAME=SAR407899 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131729 SCANS=2005 42.033913 1.789 55.054272 4.853 55.057392 0.246 56.049496 18.582001 56.0522 0.239 57.069931 0.427 67.054192 1.808 82.06501 0.947 84.068817 0.655 84.080734 100.0 84.090149 0.705 84.092644 0.854 84.09594 0.34 162.055008 11.344 166.995514 0.496 245.128677 8.175 END IONS BEGIN IONS TITLE=CCMSLIB00010131730 PEPMASS=245.128 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=MCE-DRUG NAME=SAR407899 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131730 SCANS=2006 42.033951 0.586 55.054298 1.665 56.049511 7.656 67.054276 0.697 82.06501 0.39 84.068802 0.588 84.080742 100.0 84.090027 0.919 84.092598 0.841 84.095955 0.283 162.055008 11.939 162.070801 0.287 166.99588 0.529 185.006287 0.427 205.612259 0.409 245.07016 0.333 245.128693 59.028999 END IONS BEGIN IONS TITLE=CCMSLIB00010131731 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131731 SCANS=2007 41.026054 0.402 41.03862 0.247 42.033825 3.673 43.690845 1.319 43.693295 0.836 44.049435 1.12 47.284809 0.154 50.015106 0.317 51.022942 2.701 54.033836 0.88 55.017834 0.174 55.041656 0.287 56.049404 2.681 57.057323 0.264 58.065014 2.121 62.015064 0.362 63.022888 2.841 65.038528 23.625999 67.041603 0.115 68.049385 2.365 69.044624 1.125 69.057266 0.124 70.064926 31.691 70.06929 0.835 70.071655 0.632 70.073944 0.279 71.060074 0.229 72.044067 0.252 72.080551 0.209 74.059761 0.248 77.038551 0.162 79.054192 1.262 81.04467 0.389 82.052429 0.606 82.064987 0.539 83.060135 2.878 84.044159 0.253 84.067932 2.83 84.080597 0.592 85.075775 2.903 89.038559 0.129 91.050545 0.308 91.0541 100.0 91.05677 0.74 91.060112 1.801 91.064217 1.778 91.067093 0.967 91.071167 0.426 95.04908 0.807 95.060257 0.983 96.044319 0.355 97.07589 21.113001 97.078796 0.257 97.082695 0.444 97.086967 0.333 98.083679 8.964 99.055161 0.371 99.091408 7.62 103.054176 1.147 104.049416 0.205 105.069771 4.176 106.064857 0.288 111.078667 0.346 111.091545 0.299 112.086563 0.493 113.070656 0.519 115.054192 0.77 117.057274 0.724 117.069748 1.584 118.065125 0.234 119.049103 0.16 120.080482 0.323 123.055183 0.423 125.070885 0.361 126.078407 0.269 128.062164 0.111 129.069778 0.29 130.06514 0.79 131.072937 0.913 132.044189 1.465 132.080673 1.398 134.060074 0.325 134.096329 1.626 139.074127 0.297 140.081802 3.124 141.089615 7.547 142.09697 0.27 143.07283 0.164 144.080704 1.35 145.064972 0.257 145.088699 0.104 146.059967 0.702 146.093048 0.122 146.096359 15.015 147.055283 0.184 147.080383 1.417 149.715408 0.382 149.717651 0.276 151.122818 0.535 156.10054 1.295 158.096268 0.652 159.09166 0.17 160.075684 0.385 160.112106 0.834 161.083664 0.293 161.107422 0.369 162.091309 1.608 172.07579 0.299 173.107605 0.402 173.516693 0.219 173.519623 0.297 173.522156 0.306 173.525085 0.338 173.534546 0.184 174.115372 2.311 175.123245 2.346 177.102356 0.584 177.138733 1.906 187.086075 0.169 187.123184 3.072 188.13118 0.408 189.103119 1.728 189.125809 0.124 189.128784 0.407 189.138733 70.796997 189.146423 0.128 189.148849 0.495 189.151581 0.174 189.179184 0.501 191.117722 0.198 201.102753 0.261 203.118088 0.301 215.118469 0.169 217.097672 0.725 217.134048 0.249 230.129349 0.889 232.117355 0.226 232.144989 9.461 247.155792 0.556 301.166016 0.507 302.174469 3.792 393.107788 0.388 393.135742 0.297 393.228912 60.814999 393.347504 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010131732 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131732 SCANS=2008 42.033714 3.437 43.690845 1.319 43.693295 0.836 44.049335 1.12 54.033844 0.278 56.049267 2.681 58.064899 2.121 65.038345 1.64 68.049217 0.996 69.044464 0.504 70.064857 31.691 70.06929 0.835 70.071655 0.632 70.073944 0.279 71.060074 0.229 72.044067 0.252 72.080429 0.209 74.059761 0.248 82.0522 0.258 82.06488 0.49 83.060051 2.878 84.044159 0.253 84.067932 2.83 84.080406 0.545 85.075729 2.903 91.053925 100.0 91.060234 1.801 91.064217 1.778 91.067093 0.967 91.071167 0.426 95.060059 0.563 96.044235 0.332 97.075775 21.113001 97.082695 0.444 97.086967 0.333 98.083588 8.964 99.055161 0.371 99.091408 7.62 105.069588 2.074 106.064857 0.288 111.078667 0.346 111.091492 0.299 112.086563 0.493 113.070656 0.519 117.069664 1.584 118.065132 0.234 120.080482 0.323 125.070885 0.361 126.078407 0.269 129.069672 0.29 132.044113 1.465 132.080627 1.398 134.060074 0.325 134.096329 1.626 139.074127 0.297 140.081802 3.124 141.089615 7.547 142.09697 0.27 144.080627 0.681 145.06514 0.257 146.059891 0.702 146.096344 15.015 147.080383 1.417 149.717224 0.276 151.122818 0.535 156.10054 1.295 158.096146 0.652 159.09166 0.17 160.075623 0.385 160.112106 0.834 161.083664 0.293 161.107422 0.369 162.091309 1.608 172.07579 0.299 173.107605 0.402 173.516693 0.219 173.519623 0.297 173.522354 0.306 173.524979 0.338 173.534546 0.184 174.115372 2.311 175.123245 2.346 177.102356 0.584 177.138733 1.906 187.086075 0.169 187.123184 3.072 188.131454 0.408 189.103622 1.728 189.138809 70.796997 189.179184 0.501 191.117722 0.198 201.102753 0.261 203.118088 0.301 215.118469 0.169 217.097672 0.725 217.134048 0.249 230.129349 0.889 232.117355 0.226 232.144989 9.461 247.155792 0.556 301.166016 0.507 302.174469 3.792 393.107788 0.388 393.135742 0.297 393.228912 60.814999 393.347504 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010131733 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131733 SCANS=2009 42.033707 3.437 44.049332 1.12 54.033844 0.278 56.049255 2.681 58.064869 2.121 65.03833 1.64 68.049179 0.996 69.04438 0.504 70.064835 31.691 70.069252 0.835 70.071632 0.632 70.073944 0.279 71.060074 0.229 72.044067 0.252 72.080429 0.209 82.0522 0.258 82.064766 0.49 83.060028 2.878 84.044144 0.209 84.067894 2.83 84.080391 0.545 85.075706 2.903 91.053909 100.0 91.060211 1.801 91.064201 1.778 91.067078 0.967 91.071167 0.426 95.060059 0.563 96.044357 0.232 97.075737 21.113001 97.082703 0.444 97.087021 0.333 98.083572 8.964 99.055244 0.269 99.091377 7.62 105.069572 2.074 111.091415 0.294 112.086617 0.235 113.070717 0.27 117.069611 1.584 118.065132 0.234 129.069672 0.29 132.044128 1.465 132.080582 1.398 134.060074 0.325 134.096161 0.714 140.081726 1.221 141.089523 1.42 144.080627 0.681 145.06514 0.257 146.05983 0.702 146.096283 12.281 147.080231 0.948 156.100494 0.258 158.096237 0.652 160.075592 0.385 160.11203 0.834 161.083664 0.293 162.091217 1.161 172.075439 0.232 173.520081 0.297 174.115372 0.905 175.123123 0.771 177.102219 0.274 177.138443 0.524 187.123199 1.165 189.102371 1.001 189.138748 19.311001 END IONS BEGIN IONS TITLE=CCMSLIB00010131734 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131734 SCANS=2010 43.690845 2.17 43.693295 1.374 70.065224 0.649 84.068199 0.427 91.054443 1.814 97.076157 1.412 99.091705 1.129 113.070862 0.299 134.096664 0.939 139.074615 0.324 140.081909 1.35 141.089798 5.886 146.096527 0.55 147.080582 0.822 149.717224 0.454 151.122818 0.88 156.100571 0.843 159.09166 0.279 162.091171 0.303 173.107498 0.51 173.516693 0.36 173.524979 0.556 173.534546 0.302 174.115585 1.403 175.123383 2.749 177.138916 1.066 187.086075 0.278 187.123367 1.549 189.13887 44.714001 191.117722 0.325 203.117111 0.313 215.118469 0.278 217.134048 0.409 230.129349 1.461 232.117355 0.372 232.144958 15.556 247.155792 0.913 301.166016 0.833 302.174316 6.235 393.107788 0.638 393.135742 0.488 393.228912 100.0 393.347504 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010131735 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131735 SCANS=2011 42.033741 1.641 44.049343 0.898 56.049301 1.377 58.064953 1.573 65.03846 0.374 68.049294 0.696 69.044579 0.499 70.064873 32.946999 70.069344 0.811 70.071693 0.616 74.059761 0.351 82.065132 0.309 83.060112 1.826 84.044174 0.358 84.06794 3.643 84.080444 0.325 85.07576 3.543 91.053963 64.444 91.060295 0.954 91.064255 1.087 91.067131 0.672 96.044151 0.469 97.07579 25.688999 97.082687 0.483 97.086891 0.348 98.083611 9.205 99.055099 0.524 99.091415 10.194 105.069618 1.137 106.064857 0.407 111.078667 0.489 111.091568 0.423 112.08654 0.697 113.070549 0.733 117.069771 1.195 120.080482 0.457 125.070885 0.51 126.078407 0.38 132.044098 1.049 132.080704 1.051 134.096298 2.297 139.073792 0.42 140.081802 4.413 141.089539 10.66 142.09697 0.381 146.060028 0.418 146.096375 21.208 147.080414 2.001 156.10054 1.829 158.095963 0.502 160.075653 0.33 160.112274 0.547 161.107422 0.521 162.0914 2.271 172.076065 0.423 173.107681 0.567 173.519073 0.355 173.522354 0.432 174.11528 3.264 175.123199 3.314 177.102417 0.825 177.138748 2.692 187.123123 4.339 188.131454 0.576 189.104355 2.441 189.138794 100.0 189.179184 0.708 201.102753 0.369 203.118698 0.426 217.097672 1.023 232.145157 2.554 302.176208 0.498 393.229309 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010131736 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131736 SCANS=2012 42.033707 3.437 44.049332 1.12 54.033844 0.278 56.049255 2.681 58.064869 2.121 65.03833 1.64 68.049179 0.996 69.04438 0.504 70.064835 31.691 70.069252 0.835 70.071632 0.632 70.073944 0.279 71.060074 0.229 72.044067 0.252 72.080429 0.209 82.0522 0.258 82.064766 0.49 83.060028 2.878 84.044144 0.209 84.067894 2.83 84.080391 0.545 85.075706 2.903 91.053902 100.0 91.060211 1.801 91.064201 1.778 91.067078 0.967 91.071167 0.426 95.060059 0.563 96.044357 0.232 97.075737 21.113001 97.082703 0.444 97.087021 0.333 98.083565 8.964 99.055244 0.269 99.09137 7.62 105.069572 2.074 111.091415 0.294 112.086617 0.235 113.070717 0.27 117.069611 1.584 118.065132 0.234 129.069672 0.29 132.044128 1.465 132.080582 1.398 134.060074 0.325 134.096161 0.714 140.081726 1.221 141.089523 1.42 144.080627 0.681 145.06514 0.257 146.05983 0.702 146.096283 12.281 147.080231 0.948 156.100494 0.258 158.096237 0.652 160.075592 0.385 160.11203 0.834 161.083664 0.293 162.091217 1.161 172.075439 0.232 174.115372 0.905 175.123123 0.771 177.102219 0.274 177.138443 0.524 187.123199 1.165 189.102371 1.001 189.138748 19.311001 END IONS BEGIN IONS TITLE=CCMSLIB00010131737 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131737 SCANS=2013 43.690845 2.17 43.693295 1.374 70.065224 0.649 84.068199 0.427 91.054443 1.814 97.076157 1.412 99.091705 1.129 113.070862 0.299 134.096664 0.939 139.074615 0.324 140.081909 1.35 141.089798 5.886 146.096527 0.55 147.080582 0.822 151.122818 0.88 156.100571 0.843 159.09166 0.279 162.091171 0.303 173.107498 0.51 173.516693 0.36 173.534546 0.302 174.115585 1.403 175.123383 2.749 177.138916 1.066 187.086075 0.278 187.123367 1.549 189.138885 44.714001 191.117722 0.325 203.117111 0.313 215.118469 0.278 217.134048 0.409 230.129349 1.461 232.117355 0.372 232.144958 15.556 247.155792 0.913 301.166016 0.833 302.174316 6.235 393.107788 0.638 393.135742 0.488 393.228882 100.0 393.347504 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010131738 PEPMASS=393.228 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=MCE-DRUG NAME=315183-21-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+ INCHIAUX=YQNRVGJCPCNMKT-LFVJCYFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131738 SCANS=2014 42.033741 1.641 44.049343 0.898 56.049301 1.377 58.064953 1.573 65.03846 0.374 68.049294 0.696 69.044579 0.499 70.064873 32.946999 70.069344 0.811 70.071693 0.616 74.059761 0.351 82.065132 0.309 83.060112 1.826 84.044174 0.358 84.06794 3.643 84.080444 0.325 85.07576 3.543 91.053963 64.444 91.060295 0.954 91.064255 1.087 91.067131 0.672 96.044151 0.469 97.075798 25.688999 97.082687 0.483 97.086891 0.348 98.083611 9.205 99.055099 0.524 99.091415 10.194 105.069618 1.137 106.064857 0.407 111.078667 0.489 111.091568 0.423 112.08654 0.697 113.070549 0.733 117.069771 1.195 120.080482 0.457 125.070885 0.51 126.078407 0.38 132.044098 1.049 132.080704 1.051 134.096298 2.297 139.073792 0.42 140.081787 4.413 141.089554 10.66 142.09697 0.381 146.060028 0.418 146.096375 21.208 147.080414 2.001 156.10054 1.829 158.095963 0.502 160.075653 0.33 160.112274 0.547 161.107422 0.521 162.0914 2.271 172.076065 0.423 173.107681 0.567 173.522354 0.432 174.11528 3.264 175.123199 3.314 177.102417 0.825 177.138748 2.692 187.123123 4.339 188.131454 0.576 189.104355 2.441 189.138794 100.0 189.179184 0.708 201.102753 0.369 203.118698 0.426 217.097672 1.023 232.145157 2.554 302.176208 0.498 393.229309 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010131739 PEPMASS=418.162 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=MCE-DRUG NAME=CA-4948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1 INCHI=InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29) INCHIAUX=RWIMETUXCNDSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131739 SCANS=2015 42.03389 0.593 43.021851 0.235 45.033577 0.326 46.460915 0.466 46.463531 0.617 51.022942 3.039 52.018196 0.958 53.038593 0.361 54.033829 0.166 55.017872 5.018 56.049522 0.623 58.065151 0.119 61.770496 0.2 64.018173 1.836 65.038544 0.451 67.01783 0.138 67.041595 0.271 68.013062 1.214 69.008301 0.399 69.044708 1.754 69.992332 0.338 70.028709 0.776 75.02285 1.511 76.018074 0.172 77.038506 0.357 78.033775 5.983 79.029045 1.602 79.041573 0.333 80.013046 2.125 80.049423 0.19 81.044731 0.328 82.028709 0.65 86.059952 0.325 89.038544 0.733 90.046349 0.551 91.054161 5.763 92.013069 11.767 92.049408 0.139 93.008316 0.886 93.044685 0.382 93.057228 0.47 93.99231 0.412 94.052513 0.177 94.065041 0.176 95.049065 1.349 96.044312 13.293 97.039642 0.244 99.022873 0.181 100.018082 0.258 101.038498 0.321 102.033752 0.215 103.054085 0.149 104.024269 0.151 104.049416 0.926 105.044678 0.83 105.057243 0.222 106.039955 1.31 107.023964 3.265 109.039612 0.408 110.059967 0.554 117.044678 0.432 117.057228 7.516 118.052589 0.171 118.065056 11.338 119.023979 0.358 119.049072 1.25 119.060272 0.223 120.044304 0.217 120.055603 0.262 121.027016 0.145 121.039619 0.311 122.034813 1.261 123.018867 0.457 125.03447 1.127 126.033676 0.178 127.041603 0.124 128.049393 7.631 129.044632 1.79 130.039856 0.235 130.065155 1.761 131.035263 0.166 131.060333 1.443 131.072937 0.181 132.019165 0.49 132.055557 0.256 132.068176 6.386 133.039734 0.233 134.034836 0.618 135.018875 5.009 135.055267 0.313 137.034515 1.183 139.037582 0.125 143.060532 0.12 144.04422 0.17 145.075989 25.198 145.082626 0.157 146.034821 0.115 146.059967 1.72 147.03009 0.666 147.055283 0.226 148.038025 0.259 148.050461 0.898 149.03447 0.378 149.699448 0.343 149.714203 0.809 149.716751 0.423 149.718765 0.304 149.727798 0.51 151.049973 0.159 152.0457 0.129 153.029388 15.578 153.044678 0.671 154.040039 0.184 154.052505 0.19 155.052979 0.315 155.056778 0.562 155.060318 32.946999 155.067764 0.18 156.068115 0.13 160.050476 0.321 161.022018 0.34 162.0298 5.269 170.071472 5.119 171.055359 0.348 171.079147 0.175 172.052399 0.459 172.059296 0.317 172.075699 0.272 172.07811 0.579 172.082352 0.154 172.08699 100.0 172.095764 0.597 172.098526 0.248 172.11496 0.298 172.121872 0.475 173.071075 1.655 173.090378 0.144 173.519531 0.508 173.522385 0.341 173.524506 0.405 173.526978 0.24 173.530807 0.319 174.029861 0.178 175.037704 0.837 175.061676 0.179 176.03302 1.168 176.045532 16.183001 177.040802 1.432 186.029861 0.116 188.082397 0.448 189.040771 0.215 197.082062 0.308 203.056396 15.4 247.022781 0.492 247.037354 0.286 247.061539 1.096 247.067566 0.645 247.070587 0.481 247.082748 89.469002 247.094604 0.447 247.09761 0.563 247.10199 0.23 247.130951 0.341 247.142593 0.53 259.081635 0.294 306.100067 0.397 331.093628 0.529 418.162262 28.957001 END IONS BEGIN IONS TITLE=CCMSLIB00010131740 PEPMASS=418.162 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=MCE-DRUG NAME=CA-4948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1 INCHI=InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29) INCHIAUX=RWIMETUXCNDSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131740 SCANS=2016 46.460915 0.709 46.463531 0.939 70.028709 0.324 86.059898 0.372 96.044357 0.553 118.065308 0.713 130.065277 2.178 131.060257 0.386 132.068253 4.503 135.018738 0.466 145.076141 12.305 149.699448 0.521 149.713409 1.231 149.716339 0.563 149.727798 0.776 153.029556 0.945 155.060455 11.119 162.029968 1.073 170.071472 7.788 172.052399 0.698 172.059296 0.482 172.087097 97.037003 172.11496 0.454 172.121872 0.723 173.071259 1.272 173.519531 0.773 173.530807 0.485 176.045746 4.572 188.082397 0.682 197.082062 0.468 203.056656 9.352 247.022781 0.749 247.037354 0.435 247.061264 1.667 247.082962 100.0 247.130951 0.518 247.142593 0.806 259.081635 0.447 306.100067 0.604 331.093628 0.805 418.162262 44.055 END IONS BEGIN IONS TITLE=CCMSLIB00010131741 PEPMASS=418.162 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=MCE-DRUG NAME=CA-4948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1 INCHI=InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29) INCHIAUX=RWIMETUXCNDSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131741 SCANS=2017 70.028709 0.324 86.059898 0.372 96.044357 0.553 118.065308 0.713 130.065277 2.178 131.060257 0.386 132.068253 4.503 135.018738 0.466 145.076141 12.305 149.716339 0.563 153.029556 0.945 155.060455 11.119 162.029968 1.073 170.071472 7.788 172.052399 0.698 172.059296 0.482 172.087112 97.037003 172.11496 0.454 172.121872 0.723 173.071259 1.272 173.530807 0.485 176.045746 4.572 188.082397 0.682 197.082062 0.468 203.056656 9.352 247.022781 0.749 247.037354 0.435 247.061264 1.667 247.082977 100.0 247.130951 0.518 247.142593 0.806 259.081635 0.447 306.100067 0.604 331.093628 0.805 418.16391 0.533 END IONS BEGIN IONS TITLE=CCMSLIB00010131742 PEPMASS=418.162 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=MCE-DRUG NAME=CA-4948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1 INCHI=InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29) INCHIAUX=RWIMETUXCNDSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131742 SCANS=2018 46.460915 1.61 46.463531 2.13 149.699448 1.183 149.713409 2.794 149.727798 1.761 172.086533 3.757 173.519531 1.754 247.082504 1.527 418.162231 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131743 PEPMASS=418.162 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=MCE-DRUG NAME=CA-4948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1 INCHI=InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29) INCHIAUX=RWIMETUXCNDSLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131743 SCANS=2019 96.044289 0.422 118.065247 0.713 130.065308 2.178 131.060257 0.386 132.068222 4.503 135.018738 0.466 145.076126 12.166 153.02948 0.945 155.060425 11.119 162.029831 1.044 170.071457 7.788 172.052261 0.676 172.059296 0.482 172.087067 97.037003 172.11496 0.454 172.121857 0.723 173.07135 1.188 173.530807 0.485 176.045761 4.572 197.082062 0.468 203.056625 9.352 247.022629 0.749 247.08287 100.0 247.130951 0.518 247.142395 0.806 259.081635 0.447 306.100067 0.604 331.093628 0.805 418.163361 0.533 END IONS BEGIN IONS TITLE=CCMSLIB00010131744 PEPMASS=616.158 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=MCE-DRUG NAME=Idasanutlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1 INCHI=InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 INCHIAUX=TVTXCJFHQKSQQM-LJQIRTBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131744 SCANS=2020 46.787811 1.286 46.790451 2.149 57.069687 11.769 71.085251 6.933 80.049416 0.852 107.029045 1.3 108.036995 0.942 135.047668 100.0 136.039276 1.48 143.005661 8.936 149.713196 1.627 149.715591 4.808 149.718384 2.914 153.041901 1.876 168.065414 2.55 170.016678 11.206 171.024399 4.233 172.03186 1.562 173.521133 2.891 173.524078 3.161 173.526642 3.053 181.044891 0.671 182.016708 2.585 185.06366 2.878 187.066879 2.344 192.001053 6.217 195.024628 1.751 196.032532 4.352 197.040375 1.876 200.087112 11.813 203.029175 1.106 204.037201 0.729 205.044891 3.57 207.060699 0.636 208.018677 1.656 212.049545 0.992 213.096268 1.537 214.103134 1.56 215.11058 5.739 223.035599 1.621 224.043411 0.675 225.051102 6.352 226.046509 1.24 229.04512 0.908 230.040115 1.92 231.048141 1.129 231.060669 1.108 232.055893 5.902 233.06366 1.902 234.071625 0.751 240.095337 1.542 250.079819 1.824 287.032013 3.945 289.047028 3.22 294.989288 2.546 296.051178 1.451 315.049927 4.777 321.999725 2.045 324.015961 8.328 331.020599 13.437 351.026855 4.146 365.042511 2.394 421.104279 94.891998 616.15564 4.455 END IONS BEGIN IONS TITLE=CCMSLIB00010131745 PEPMASS=616.158 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=MCE-DRUG NAME=Idasanutlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1 INCHI=InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 INCHIAUX=TVTXCJFHQKSQQM-LJQIRTBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131745 SCANS=2021 46.787811 1.286 46.790451 2.149 57.069687 11.769 71.085251 6.933 135.047668 100.0 143.005661 8.936 153.041763 1.802 168.065247 1.612 170.016678 11.206 171.024399 4.233 172.03186 1.562 173.52095 2.891 173.523926 3.103 173.527466 3.053 182.016708 2.585 187.066879 2.344 192.001053 6.217 195.024628 1.751 196.032532 4.352 197.040375 1.876 200.087097 11.813 208.018677 1.656 213.096268 1.537 214.103134 1.56 215.110535 5.739 240.095337 1.542 250.079819 1.824 287.032013 3.945 289.047028 3.22 294.989288 2.546 296.051178 1.451 315.049927 4.777 321.999725 2.045 324.015961 8.328 331.020599 13.437 351.026855 4.146 365.042511 2.394 421.104279 94.891998 616.15564 4.455 END IONS BEGIN IONS TITLE=CCMSLIB00010131746 PEPMASS=616.158 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=MCE-DRUG NAME=Idasanutlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1 INCHI=InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 INCHIAUX=TVTXCJFHQKSQQM-LJQIRTBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131746 SCANS=2022 57.069687 11.769 71.085251 6.933 135.047668 100.0 143.005661 8.936 153.041763 1.802 168.065735 1.612 170.016678 11.206 171.024399 4.233 172.03186 1.562 173.52095 2.891 182.016708 2.585 187.066879 2.344 192.001053 6.217 195.024628 1.751 196.032532 4.352 197.040375 1.876 200.087097 11.813 208.018677 1.656 213.096268 1.537 214.103134 1.56 215.110794 5.739 240.095337 1.542 250.079819 1.824 287.032013 3.945 289.047028 3.22 294.989288 2.546 296.051178 1.451 315.049927 4.777 321.999725 2.045 324.015961 8.328 331.020599 13.437 351.026855 4.146 365.042511 2.394 END IONS BEGIN IONS TITLE=CCMSLIB00010131747 PEPMASS=616.158 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=MCE-DRUG NAME=Idasanutlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1 INCHI=InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 INCHIAUX=TVTXCJFHQKSQQM-LJQIRTBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131747 SCANS=2023 46.787811 1.356 46.790451 2.264 135.04718 1.372 168.064728 1.641 173.527466 3.217 215.109619 1.731 421.104279 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131748 PEPMASS=616.158 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=MCE-DRUG NAME=Idasanutlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1 INCHI=InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 INCHIAUX=TVTXCJFHQKSQQM-LJQIRTBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131748 SCANS=2024 173.523926 9.536 421.104279 100.0 616.15564 13.691 END IONS BEGIN IONS TITLE=CCMSLIB00010131749 PEPMASS=292.158 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=MCE-DRUG NAME=AQ-13 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131749 SCANS=2025 41.006626 0.131 42.033878 0.613 44.049515 1.319 50.01516 0.102 51.022945 1.783 52.03075 0.159 53.038578 0.182 56.049492 0.211 58.065147 10.762 70.065056 1.55 72.080727 1.425 74.015038 0.402 74.096436 0.294 75.022865 2.963 76.01812 0.256 76.030701 0.708 77.038498 0.498 78.046349 0.762 86.084312 0.444 86.096382 100.0 86.098679 0.706 86.101151 1.537 86.105888 0.755 86.108833 0.73 86.112259 0.3 91.054169 1.438 95.049057 1.966 100.11203 9.114 101.038521 0.477 102.033775 0.396 102.046318 2.563 103.041595 0.318 105.04464 0.331 105.057205 0.412 114.109001 0.376 114.113411 0.231 114.127708 59.095001 114.131271 0.648 114.133774 0.228 114.146461 0.351 115.054161 0.2 118.92498 0.312 119.049057 2.509 120.044281 0.211 127.041534 0.21 128.049393 9.581 128.051865 0.163 129.044662 2.534 129.054306 0.125 129.05722 9.885 129.059494 0.179 129.138687 0.669 130.039917 0.4 132.044342 0.269 133.052155 0.565 133.9487 0.402 136.00737 0.364 140.049408 0.248 144.044388 0.123 146.059967 2.956 149.708221 0.226 149.712585 0.208 149.714905 0.359 149.717514 0.377 149.723389 0.201 149.731262 0.144 151.018234 0.835 151.958893 0.276 154.064957 0.169 155.060303 5.424 156.068115 17.674 156.075546 0.106 156.080795 0.131 157.088516 0.106 160.039429 0.164 161.04715 0.545 162.010437 0.377 163.005737 0.426 163.018295 3.794 164.000916 0.264 164.01799 0.389 164.026184 57.799 164.034317 0.339 164.036591 0.203 167.013229 0.137 167.060379 0.214 168.068253 0.709 169.076035 0.242 173.518768 0.357 173.524139 0.251 173.525864 0.224 177.033997 1.474 178.029297 0.834 179.036942 0.298 181.016159 0.116 183.091766 0.145 189.021439 0.325 190.029205 1.816 190.04184 0.287 191.026825 0.291 191.037079 35.098999 191.047272 0.197 191.049759 0.099 192.057495 0.512 203.037125 2.425 207.068176 0.345 213.915283 0.69 219.04953 0.349 219.055893 0.327 219.058441 0.217 219.068588 48.264999 219.078522 0.231 219.080933 0.331 292.079987 0.47 292.157745 74.500999 292.234955 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010131750 PEPMASS=292.158 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=MCE-DRUG NAME=AQ-13 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131750 SCANS=2026 44.049568 0.478 58.065182 10.762 72.08078 1.425 74.096436 0.294 86.084312 0.444 86.09642 100.0 86.101151 1.537 86.105888 0.755 86.108833 0.73 86.112259 0.3 100.112076 9.114 114.109001 0.376 114.113411 0.231 114.127815 52.305 114.146461 0.351 118.92498 0.312 129.057037 0.201 129.138687 0.669 133.9487 0.402 151.958893 0.276 155.060486 2.029 156.068268 6.762 164.026321 35.041 173.518768 0.357 173.525055 0.2 177.033813 0.36 178.029266 0.679 179.03685 0.298 190.0289 0.412 191.037308 24.419001 192.057648 0.215 203.037155 0.732 207.068176 0.345 213.915283 0.69 219.04953 0.349 219.068756 30.223 292.079987 0.47 292.157745 74.500999 292.234955 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010131751 PEPMASS=292.158 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=MCE-DRUG NAME=AQ-13 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131751 SCANS=2027 44.049568 0.478 58.065166 10.762 72.080734 1.425 86.096382 100.0 86.101151 1.537 86.105865 0.755 86.10878 0.73 86.112259 0.3 100.112068 1.848 114.127762 19.983999 118.925041 0.249 129.057037 0.201 155.060425 2.029 156.068222 6.762 164.02626 25.143 173.525055 0.2 177.033813 0.36 178.029266 0.679 179.03685 0.298 190.0289 0.412 191.037231 24.419001 192.057648 0.215 203.037155 0.732 207.068192 0.345 219.068619 9.475 END IONS BEGIN IONS TITLE=CCMSLIB00010131752 PEPMASS=292.158 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=MCE-DRUG NAME=AQ-13 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131752 SCANS=2028 72.080788 0.68 74.096428 0.392 86.096405 6.576 100.11203 12.233 114.127739 32.437 129.138687 0.899 151.958755 0.354 164.026245 27.933001 173.518768 0.48 191.037369 0.863 213.915283 0.926 219.068588 17.858999 292.079987 0.631 292.157715 100.0 292.234955 0.569 END IONS BEGIN IONS TITLE=CCMSLIB00010131753 PEPMASS=292.158 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=MCE-DRUG NAME=AQ-13 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131753 SCANS=2029 58.065231 4.523 72.080826 1.495 74.096436 0.388 86.084312 0.587 86.096466 100.0 86.105942 0.386 86.108894 0.742 100.11216 6.162 114.109001 0.497 114.113411 0.305 114.127869 69.112999 114.146461 0.464 118.924934 0.413 133.9487 0.531 151.95903 0.365 155.060715 0.812 156.06839 2.73 164.026428 46.299999 191.037415 19.32 207.068146 0.357 219.04953 0.461 219.068878 39.933998 292.159363 1.109 END IONS BEGIN IONS TITLE=CCMSLIB00010131754 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131754 SCANS=2030 42.03384 1.134 44.459312 0.768 44.461815 1.077 44.979382 0.903 50.015106 2.809 51.022919 88.416 51.025169 0.315 53.038567 8.129 55.017826 0.356 65.038536 0.34 67.054169 0.521 68.979286 0.201 70.028641 0.405 73.01059 0.346 75.022812 0.193 77.03849 65.319 77.040787 0.651 81.033386 0.469 95.049026 100.0 95.052048 1.028 95.056221 0.459 104.04937 0.683 105.028763 0.391 105.033371 95.235001 105.036674 1.178 105.039932 1.09 105.044769 15.05 105.050392 0.563 139.054138 0.7 145.064758 0.306 147.026062 0.185 148.034088 0.19 149.038361 0.187 149.706497 0.374 149.713303 0.715 149.716141 1.388 149.719437 0.632 149.728302 0.288 150.046265 0.821 151.054077 0.318 152.061935 4.852 153.057175 0.237 153.069763 4.08 154.064957 0.294 161.038467 0.289 162.04628 0.283 163.054153 2.128 164.049423 0.757 164.061966 1.103 165.05722 0.271 165.069824 2.357 167.072922 0.236 169.010635 0.447 169.064774 1.775 170.018448 0.379 170.059982 0.2 171.026199 0.65 172.034058 0.288 173.518326 0.502 173.521973 0.658 173.524139 0.665 173.526901 0.284 173.529724 0.471 174.046478 0.34 175.021164 0.228 175.041641 0.351 177.057297 0.711 178.06514 0.971 179.060379 0.355 179.072891 0.947 180.08078 8.275 181.088593 0.805 182.018402 0.334 183.026291 0.531 184.020584 0.438 184.034119 0.644 187.041595 0.184 187.05394 0.195 187.057526 0.251 188.049438 1.94 189.057266 0.797 190.065079 4.22 191.072876 6.869 192.080688 1.782 193.064636 0.289 193.088638 2.325 194.059982 0.61 194.096329 0.195 195.02623 3.448 196.021515 0.373 196.034027 7.347 197.041885 4.472 198.036972 0.257 199.045044 1.223 201.057266 1.016 202.065033 0.473 203.060379 0.444 203.072922 0.617 204.080826 0.669 205.076065 1.327 206.083939 0.337 207.026291 0.277 207.091705 0.559 208.021591 0.306 208.03418 0.712 209.029419 4.363 209.041977 1.471 210.037262 0.614 210.091354 0.4 213.060669 0.365 214.064972 0.196 214.068466 0.578 215.052322 0.208 215.060211 0.422 216.068283 0.632 217.076096 0.916 218.083878 1.797 218.096512 0.229 219.091751 1.077 220.021576 1.137 221.029358 0.419 222.037231 5.496 223.045059 8.193 224.040176 0.315 224.047882 0.366 224.052887 38.245998 224.090164 0.266 226.068726 0.216 228.068268 0.206 228.08078 0.252 229.07605 1.584 230.083847 0.624 231.091721 1.349 232.099609 0.317 233.029373 1.43 234.037247 2.074 235.032486 0.191 235.045074 5.32 236.052917 10.373 237.048187 0.36 237.060715 3.899 238.069046 0.53 239.076096 0.377 242.0634 0.664 244.099304 0.212 245.107346 0.522 246.114883 0.187 247.032516 0.553 248.040237 1.176 248.052734 0.249 249.048126 2.542 249.060593 0.699 250.05603 1.047 250.068314 10.418 251.063675 0.634 251.075867 2.599 252.071823 0.231 252.084076 8.825 254.099197 0.202 261.047943 0.999 262.055878 1.908 263.063721 8.893 264.071594 11.194 267.058777 0.204 277.079315 1.44 278.087311 9.26 279.023529 0.408 279.076904 0.411 279.080902 0.279 279.095093 67.014 279.104614 0.261 281.074432 0.694 282.082153 0.333 295.123077 1.052 297.066986 0.267 297.105591 10.548 322.099701 0.46 327.094818 0.403 382.136963 5.314 400.147858 51.469002 400.209351 0.352 400.270111 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010131755 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131755 SCANS=2031 44.459312 0.866 44.461815 1.214 51.022923 1.692 53.038559 1.939 77.038437 11.208 95.048965 23.143999 95.056221 0.517 105.033325 100.0 105.040321 1.228 105.045753 3.137 105.050392 0.635 153.070038 0.634 173.518326 0.566 173.520645 0.741 173.524536 0.656 173.529724 0.531 180.080917 6.971 184.020584 0.493 191.072983 2.231 193.089523 0.477 197.041946 3.901 209.029556 3.712 222.037659 0.63 223.04538 2.827 224.05304 13.705 224.090164 0.3 236.05397 0.746 237.060791 1.508 238.069595 0.597 249.048279 0.789 250.067856 2.867 251.074966 1.327 252.084152 5.827 263.064209 1.93 264.071747 11.288 277.079071 0.815 278.087433 4.454 279.023529 0.46 279.095154 63.355 297.066986 0.301 297.105713 8.605 322.099701 0.518 382.136993 5.986 400.147858 57.983002 400.209351 0.397 400.270111 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010131756 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131756 SCANS=2032 105.033157 78.399002 173.529205 30.145 279.095306 56.826 297.106567 32.426998 382.137634 43.706001 400.149597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131757 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131757 SCANS=2033 51.022919 1.692 53.038559 1.939 77.038452 11.208 95.048973 23.143999 95.056221 0.517 105.033356 100.0 105.040436 1.228 105.045586 3.137 105.050453 0.635 153.070038 0.634 173.524536 0.656 180.080963 6.971 184.020584 0.493 191.072952 2.231 193.089523 0.477 197.042053 3.901 209.029556 3.712 222.037445 0.63 223.045334 2.827 224.053238 13.705 236.05397 0.746 237.060577 1.508 238.069595 0.597 249.048279 0.789 250.067978 2.867 251.074615 1.327 252.084183 5.827 263.063995 1.93 264.071808 11.288 277.079224 0.815 278.087555 4.454 279.095398 18.584999 297.106354 1.449 END IONS BEGIN IONS TITLE=CCMSLIB00010131758 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131758 SCANS=2034 44.459312 1.493 44.461815 2.093 105.032936 4.672 173.520645 1.278 173.529053 0.849 279.095032 2.303 297.105103 2.045 382.137299 5.642 400.147797 100.0 400.209351 0.684 400.270111 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010131759 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131759 SCANS=2035 51.022964 0.395 77.038406 4.169 95.04892 6.695 105.033302 100.0 105.040169 1.188 105.042297 0.952 105.046227 1.437 105.050323 0.756 173.518326 0.714 173.531113 0.558 180.08075 2.166 191.07309 0.751 197.041733 2.149 209.029556 0.566 222.037994 0.491 223.04567 0.619 224.052841 16.031 224.090164 0.379 237.06189 0.381 250.067474 1.175 251.075485 1.113 252.084106 5.444 263.065491 0.42 264.071594 6.705 277.078888 0.897 278.087219 3.043 279.023529 0.581 279.095093 80.004997 297.066986 0.38 297.105652 10.866 322.099701 0.654 382.136749 7.559 400.148041 3.594 END IONS BEGIN IONS TITLE=CCMSLIB00010131760 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131760 SCANS=2036 51.022934 1.692 53.038559 1.939 77.038475 11.208 95.049004 23.143999 95.056221 0.517 105.033394 100.0 105.040436 1.228 105.044167 2.768 105.045609 3.137 105.050453 0.635 153.070038 0.634 180.080963 6.971 184.020584 0.493 191.072952 2.231 193.089523 0.477 197.041992 3.901 209.029663 3.712 222.037445 0.63 223.045349 2.827 224.053207 13.705 236.05397 0.746 237.060577 1.508 238.069595 0.597 249.048279 0.789 250.067978 2.867 251.074615 1.327 252.084152 5.827 263.063995 1.93 264.071838 11.288 277.079224 0.815 278.087616 4.454 279.095398 18.584999 297.106354 1.449 END IONS BEGIN IONS TITLE=CCMSLIB00010131761 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131761 SCANS=2037 44.459312 1.493 44.461815 2.093 105.03289 4.672 173.521423 1.278 279.095032 2.303 297.105103 2.045 382.137146 5.642 400.147705 100.0 400.270111 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010131762 PEPMASS=400.148 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=MCE-DRUG NAME=TAK-715 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131762 SCANS=2038 51.022964 0.395 77.038452 4.169 95.048988 6.695 105.033363 100.0 105.040169 1.188 105.042297 0.952 105.046227 1.437 105.050323 0.756 173.518326 0.714 180.08075 2.166 191.07309 0.751 197.041733 2.149 209.029556 0.566 222.037994 0.491 223.04567 0.619 224.052841 16.031 224.090164 0.379 237.06189 0.381 250.067474 1.175 251.075485 1.113 252.084076 5.444 263.065491 0.42 264.071533 6.705 277.078888 0.897 278.087219 3.043 279.023529 0.581 279.095062 80.004997 297.066986 0.38 297.105499 10.866 322.099701 0.654 382.136658 7.559 400.147766 3.594 END IONS BEGIN IONS TITLE=CCMSLIB00010131763 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131763 SCANS=2039 42.033894 0.412 43.017727 0.362 44.049561 0.462 51.022926 0.127 52.0182 0.176 53.03854 2.055 54.033852 1.171 56.0495 0.265 57.013508 0.936 59.029156 0.302 62.015072 0.263 63.022877 1.274 64.030685 0.133 65.038536 0.351 67.278847 0.222 69.044685 0.264 70.021263 0.131 71.060226 0.477 72.983871 0.795 74.015045 0.249 74.999542 0.173 75.02285 0.528 76.018257 0.127 77.00206 1.363 80.036835 1.041 80.049377 0.239 81.044601 2.907 82.052444 0.185 83.02906 2.315 89.038475 3.103 90.033752 0.362 90.04631 1.147 92.049416 1.058 93.057266 0.237 94.021233 0.121 94.028656 0.255 95.06031 0.146 96.044281 0.295 96.055557 0.673 97.039566 0.487 97.0634 0.434 98.014977 0.174 98.071121 1.101 98.999504 1.526 99.022758 3.893 100.018112 0.33 100.030548 0.139 102.033722 0.21 103.041542 0.364 104.049377 0.549 105.032066 0.182 105.044693 0.35 106.052505 0.265 107.02903 0.134 107.060265 0.236 108.055496 1.211 108.98381 0.435 109.044647 11.114 110.059937 0.162 113.039558 0.358 114.033722 0.286 117.033302 0.13 117.04464 1.592 118.041107 0.119 118.052498 0.965 119.028999 0.381 119.060272 3.871 120.036781 5.23 120.044304 1.411 120.05555 0.151 120.068077 0.468 121.039536 0.302 122.071182 0.269 123.035095 0.272 123.066437 1.087 125.015099 14.837 127.028984 0.148 129.044617 1.423 130.039795 0.137 130.052475 0.846 131.005615 1.509 131.036453 0.604 131.047699 1.605 131.060272 0.568 132.044312 0.337 132.055511 0.435 132.068115 0.3 133.06337 0.526 134.071136 0.352 134.999496 0.544 135.055176 1.438 137.039566 3.033 138.047302 1.232 141.044357 0.144 142.052475 0.162 143.005646 0.583 143.060333 0.245 144.055527 6.519 145.021484 0.276 145.03952 0.985 145.063354 0.978 146.047272 0.183 146.071259 1.085 147.035202 0.659 147.055161 3.785 148.06308 0.418 149.082077 0.287 149.699066 0.133 149.704712 0.267 149.707733 0.239 149.71196 0.338 149.715164 0.538 149.717972 0.342 149.71904 0.383 149.72406 0.295 149.729446 0.159 149.732681 0.172 153.01004 4.3 153.044571 0.281 154.039871 0.208 155.00563 11.559 155.060303 0.267 156.055527 0.962 157.039429 0.233 157.063385 0.435 158.058655 0.18 158.071259 0.726 159.05513 0.185 159.066498 0.339 160.074448 0.161 161.082062 0.236 162.066147 0.93 163.00563 1.933 167.047638 0.138 168.055588 0.369 169.063538 0.203 170.071259 2.33 171.066544 1.38 171.079102 0.614 172.050491 3.606 172.074432 0.308 172.999069 0.3 173.016464 15.755 173.034195 0.263 173.058273 0.871 173.082245 1.084 173.519272 0.39 173.523605 0.511 173.525116 0.454 173.52684 0.601 174.066208 1.063 180.055618 0.438 181.050934 0.377 181.063309 0.204 182.058792 0.342 182.071259 0.331 183.066544 1.021 183.079163 0.172 184.074463 0.245 184.086884 0.301 185.082108 1.194 186.066177 0.321 187.061432 0.263 187.097702 0.171 189.077087 3.807 190.061066 2.369 191.026642 0.677 195.066589 0.454 196.061829 0.445 196.074387 0.589 196.08667 0.172 197.082123 9.011 198.066177 0.39 198.077545 0.175 198.089981 1.717 199.061752 0.483 199.08522 2.706 199.097778 0.26 200.069351 0.22 200.081802 0.213 200.092911 0.309 201.077087 11.721 205.048157 0.153 207.066513 0.422 208.074402 0.337 209.069489 0.213 209.082291 0.549 210.066269 0.545 210.077454 0.976 211.061523 0.257 211.085266 1.088 212.069321 0.177 212.093307 0.17 213.077316 1.378 214.072601 0.505 214.108887 0.319 215.092865 1.114 223.061539 0.321 224.069351 0.738 224.093231 0.613 225.077209 8.707 225.088226 0.764 226.072235 0.292 226.085098 10.869 226.096115 1.174 226.10878 0.382 227.080261 0.455 227.092773 1.242 227.116592 0.127 228.088257 2.133 228.10083 0.135 238.072098 0.435 239.092621 0.158 240.088318 1.169 240.100616 0.22 241.108688 0.151 241.119537 1.12 242.103775 2.204 251.104202 1.132 252.088043 1.473 253.05423 0.285 253.083054 0.342 254.091232 1.439 269.046539 0.536 269.088074 1.002 269.097382 0.592 269.114685 100.0 269.136597 0.282 270.11731 0.128 287.125366 0.394 441.123108 3.316 END IONS BEGIN IONS TITLE=CCMSLIB00010131764 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131764 SCANS=2040 43.017666 0.455 53.038403 1.161 71.060066 0.363 81.044426 1.58 89.038185 0.406 98.070961 0.915 108.055298 0.415 109.04451 13.979 119.060066 0.704 120.036652 3.805 123.066376 0.724 125.015007 18.663 129.04454 0.481 131.005554 1.898 137.039536 3.815 138.047211 1.55 143.005569 0.734 144.055435 0.72 145.021484 0.347 147.055115 1.668 153.010025 5.408 155.005569 14.539 163.005585 1.084 170.071167 0.461 172.0504 1.777 172.999069 0.378 173.016479 19.816999 173.034012 0.33 173.057999 0.425 173.082275 0.401 173.519272 0.49 173.527191 0.756 174.066193 0.577 189.077103 2.795 190.061142 1.485 191.026642 0.851 197.082199 1.373 198.089966 1.581 199.062439 0.337 201.077133 8.378 209.082977 0.34 211.085144 0.87 213.077499 0.885 214.072815 0.502 215.09285 1.059 224.093231 0.473 225.077408 4.075 226.085388 7.12 227.09259 0.853 228.088593 1.468 238.071609 0.434 240.088715 1.067 241.119263 0.795 242.103867 2.226 251.104553 0.877 252.088043 1.279 253.05423 0.358 254.091431 1.18 269.046539 0.675 269.088074 1.26 269.114899 100.0 287.125366 0.496 441.123108 4.171 END IONS BEGIN IONS TITLE=CCMSLIB00010131765 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131765 SCANS=2041 43.017666 1.703 53.038403 4.341 71.060066 1.357 81.044426 5.909 89.038185 1.52 98.070961 3.423 108.055298 1.553 109.044495 52.292999 119.060066 2.635 120.036652 14.232 123.066376 2.709 125.014992 69.814003 129.04454 1.798 131.005569 7.099 137.03949 6.599 138.047211 5.797 143.005569 2.744 144.055435 2.692 145.021484 1.298 147.055115 6.24 153.010025 8.172 155.005569 54.389 163.005585 4.054 170.071167 1.723 172.0504 6.648 173.016312 3.601 173.057999 1.589 173.082275 1.502 173.527191 2.829 174.066193 2.159 189.077103 10.455 190.061142 5.555 197.082199 5.138 198.089966 5.914 199.062439 1.261 201.077133 31.339001 209.082977 1.271 211.085144 3.255 213.077499 3.309 214.072815 1.878 215.09285 3.962 224.093231 1.769 225.077408 15.243 226.085388 26.634001 227.09259 3.192 228.088593 5.492 238.071609 1.623 240.088715 3.991 241.119263 2.975 242.103867 8.326 251.104553 3.281 252.088043 4.784 254.091431 4.415 269.11499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131766 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131766 SCANS=2042 109.04454 2.994 125.015022 5.369 131.005539 0.7 137.039474 3.815 153.009949 5.408 155.00563 1.613 173.016388 19.816999 269.046936 0.675 269.088074 1.26 269.11496 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131767 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131767 SCANS=2043 109.044769 0.653 125.01535 0.792 137.039795 1.177 153.010345 1.406 172.999069 0.412 173.016602 15.683 173.034012 0.36 173.519272 0.534 191.026642 0.928 253.05423 0.391 269.04599 0.552 269.114777 100.0 287.125366 0.541 441.123108 4.549 END IONS BEGIN IONS TITLE=CCMSLIB00010131768 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131768 SCANS=2044 42.033924 0.144 44.013161 0.815 44.979401 0.46 45.557423 0.853 45.560024 0.694 51.022987 0.157 57.013523 2.574 59.029148 0.807 60.983978 0.125 62.015114 0.165 63.022915 3.837 65.038551 3.959 68.979317 0.773 72.983917 0.264 75.022911 0.313 78.940353 1.657 81.013481 0.178 81.987152 0.441 83.029114 6.043 85.979156 0.221 87.022903 0.322 87.994904 0.13 88.018143 0.294 89.025909 0.166 89.038536 5.862 90.033798 1.208 91.054222 0.617 92.979279 0.243 96.036919 0.172 96.983955 0.17 98.999657 0.133 102.046326 0.31 102.940369 0.127 104.956047 1.344 105.987183 0.339 106.994965 0.312 107.029121 0.475 108.002792 0.503 108.998146 0.283 109.044769 22.099001 109.048019 0.236 109.051582 0.259 111.99485 0.176 113.038467 0.146 115.054207 33.631001 115.057785 0.349 115.06163 0.622 116.036858 0.673 116.979202 0.186 117.044731 0.31 119.060371 0.136 119.990234 0.21 120.03698 0.172 122.005966 0.133 122.999596 0.248 123.994881 0.523 125.002663 1.232 131.99028 0.305 132.002853 0.24 132.960724 0.147 132.998077 2.89 133.010651 0.513 133.044815 11.958 133.04744 0.151 133.056656 0.261 134.005905 2.318 134.052628 0.842 135.013748 0.137 135.036224 0.637 135.040985 0.318 135.054733 0.397 135.06044 100.0 135.06279 0.79 135.066605 0.501 135.06955 1.991 135.079071 0.636 135.084625 0.702 135.091812 0.294 139.005798 2.029 140.95607 0.246 141.963867 0.994 143.000656 0.13 143.01326 0.378 143.966904 0.185 147.971527 0.158 149.708618 0.383 149.712448 0.23 149.715286 0.757 149.717957 0.451 149.720627 0.456 149.729568 0.125 149.733688 0.188 151.005722 0.483 152.013641 4.036 152.016525 0.439 152.086975 2.362 152.955948 0.353 153.021515 0.209 153.951202 0.401 153.963608 0.241 155.05632 1.494 156.974747 0.337 159.001221 0.607 160.009033 7.302 161.016846 8.113 162.91713 0.297 163.005859 0.191 163.03241 0.412 164.932999 0.361 166.959244 0.264 167.966965 1.005 167.979828 0.996 168.974884 1.838 169.016464 0.23 169.982681 0.118 172.96701 0.206 173.516739 0.244 173.520294 0.372 173.523788 0.49 173.526215 0.307 173.974716 0.802 176.932938 0.467 177.011871 0.151 180.962311 0.377 185.976974 0.267 186.982635 5.55 187.925171 0.19 188.9328 0.803 189.928085 0.525 191.943832 0.133 194.977966 5.718 194.98317 0.134 195.098083 0.425 195.985779 11.668 196.993637 0.307 198.001511 2.684 199.990326 0.164 201.928024 0.154 203.943878 0.659 215.931244 0.379 222.973114 2.322 230.954956 2.405 232.970612 1.985 241.007431 0.166 244.970901 0.477 248.965393 0.707 257.965637 0.471 258.885651 0.512 258.898285 0.328 258.933441 0.252 258.936615 0.17 258.949615 63.201 258.965485 0.293 259.000977 0.322 259.014191 0.438 275.97641 11.488 287.976471 0.491 349.146942 0.323 410.029602 40.991001 410.156281 0.243 427.056244 5.326 END IONS BEGIN IONS TITLE=CCMSLIB00010131769 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131769 SCANS=2045 44.013153 0.466 45.557423 0.853 45.560024 0.694 78.9403 0.722 91.054222 0.617 104.956032 1.32 109.044769 14.212 109.051582 0.259 115.054207 33.631001 115.06163 0.622 133.044846 11.857 133.056656 0.261 134.052597 0.337 135.036224 0.637 135.040985 0.318 135.060425 100.0 135.06955 1.991 135.079071 0.636 135.084625 0.702 135.091812 0.294 152.013718 2.527 152.08696 2.362 155.05632 1.494 156.974747 0.337 160.009094 5.115 161.016891 3.673 164.933105 0.361 167.966812 0.71 167.980148 0.647 168.974884 1.112 173.516739 0.244 173.519516 0.372 173.523682 0.49 176.932877 0.467 185.976486 0.267 186.982712 4.088 189.92807 0.463 194.978088 4.352 195.098083 0.425 195.98584 11.668 198.001556 2.684 203.943832 0.659 222.973175 2.322 230.955002 2.405 232.970627 1.985 244.970901 0.477 248.965454 0.707 257.965637 0.471 258.885651 0.512 258.898285 0.328 258.949677 63.201 259.000977 0.322 259.014191 0.438 275.97641 11.488 287.976471 0.491 349.146942 0.323 410.029602 40.991001 410.156281 0.243 427.056244 5.326 END IONS BEGIN IONS TITLE=CCMSLIB00010131770 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131770 SCANS=2046 44.013153 0.466 78.9403 0.722 91.054222 0.617 104.956032 1.32 109.044769 14.212 109.051582 0.259 115.054207 33.631001 115.06163 0.622 133.04483 11.857 133.056656 0.261 134.052597 0.337 135.036163 0.637 135.040985 0.318 135.06044 100.0 135.069534 1.991 135.079147 0.636 135.084671 0.702 135.091812 0.294 152.013718 2.527 155.05632 0.387 156.974747 0.337 160.009094 5.115 161.016891 3.673 164.933105 0.361 167.966812 0.71 167.980148 0.647 168.974884 1.112 173.523682 0.49 176.932877 0.467 185.976486 0.267 186.982712 4.088 189.92807 0.463 194.978088 4.352 195.98584 11.668 198.001556 2.684 203.943832 0.659 222.973175 2.322 230.955002 2.405 232.970871 1.985 244.970901 0.477 248.965454 0.707 257.96579 0.471 258.88562 0.512 258.898285 0.328 258.949738 63.201 259.000977 0.322 259.014191 0.438 275.976349 0.571 END IONS BEGIN IONS TITLE=CCMSLIB00010131771 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131771 SCANS=2047 45.557476 0.694 45.560047 0.508 109.044754 1.918 115.054138 0.811 133.045197 0.433 135.036331 0.56 135.06041 100.0 135.069565 1.878 135.078964 0.589 135.084564 0.744 152.08699 3.105 155.056412 1.965 173.516739 0.321 195.098083 0.559 232.970322 2.008 257.965363 0.337 258.885712 0.462 258.949615 66.654999 275.97641 15.103 287.976593 0.645 410.029541 36.325001 427.056183 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010131772 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131772 SCANS=2048 45.557392 2.08 45.560013 1.693 135.060349 33.629002 152.086929 4.304 155.056198 2.535 173.519516 0.908 258.949677 26.047001 275.97644 5.827 287.976318 0.876 349.146942 0.789 410.029663 100.0 410.156281 0.593 427.056244 12.994 END IONS BEGIN IONS TITLE=CCMSLIB00010131773 PEPMASS=438.119 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=MCE-DRUG NAME=Ravuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=OPAHEYNNJWPQPX-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131773 SCANS=2049 44.013218 0.126 51.004143 2.899 51.022984 1.349 53.038651 0.148 53.766151 0.113 54.033871 0.23 55.02919 1.944 56.016037 0.225 56.049534 0.417 57.013546 11.209 59.02919 0.105 62.01511 0.168 63.022953 2.618 68.97934 0.251 70.040047 9.778 70.99501 0.357 72.002846 0.132 75.004089 2.018 77.019753 2.244 77.038582 0.662 81.013519 4.673 82.040047 4.772 83.02916 1.217 83.047836 1.817 87.022926 0.199 89.038574 4.393 95.049164 1.871 96.036995 0.372 97.044876 0.143 100.050667 1.179 101.019768 13.403 101.022781 0.205 105.044792 0.269 107.029205 9.61 114.033829 0.232 115.035255 0.125 115.041679 0.24 116.049522 11.681 116.054504 0.091 127.013542 0.389 127.029854 0.626 127.032646 0.091 127.035454 100.0 127.03759 1.461 127.040878 0.915 127.042557 0.42 127.045723 0.091 128.045578 0.283 128.049622 0.107 129.044769 0.523 132.002869 0.187 133.010727 0.75 134.040207 0.24 134.060135 0.394 140.030823 1.118 141.014816 0.491 142.046463 0.293 149.708832 0.103 149.710922 0.239 149.712784 0.239 149.715576 0.645 149.718765 0.206 149.721893 0.254 151.021301 1.712 152.030777 0.221 152.050659 0.198 153.038544 0.192 154.046448 7.72 154.061203 0.215 154.065201 0.103 155.030518 12.928 155.060425 0.869 159.01384 3.437 160.021698 8.269 161.016876 0.852 165.051727 0.744 168.068405 0.142 169.057587 1.911 170.041397 0.315 172.021866 0.361 173.5215 0.16 173.524017 0.371 173.526535 0.203 173.529999 0.299 178.032272 0.143 181.076324 0.247 182.084106 0.166 187.032791 0.86 197.052505 2.584 199.032608 0.485 200.040482 7.9 213.048538 14.191 214.056335 8.34 215.064102 35.348 215.076218 0.224 215.113007 0.247 224.011261 0.594 224.023102 0.485 224.043381 0.281 224.046677 0.242 224.050522 0.668 224.052963 0.55 224.063416 96.434998 224.0737 0.353 224.076508 0.455 224.115417 0.595 227.06427 0.872 336.053802 0.434 351.076202 2.425 369.087097 8.558 420.109711 0.708 438.119629 1.649 END IONS BEGIN IONS TITLE=CCMSLIB00010131774 PEPMASS=438.119 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=MCE-DRUG NAME=Ravuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=OPAHEYNNJWPQPX-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131774 SCANS=2050 55.029247 1.665 70.04007 10.158 82.040085 2.836 83.047783 0.236 100.050705 1.225 116.049675 1.155 127.013542 0.404 127.035622 55.228001 140.030884 1.053 141.014908 0.51 149.710922 0.248 149.721893 0.264 151.021561 0.527 154.0466 7.674 154.061203 0.224 155.030624 13.431 159.014252 0.418 160.021988 5.398 165.051727 0.773 169.057678 1.985 172.022018 0.271 173.529999 0.31 187.033035 0.728 197.052612 2.685 200.040909 2.364 213.048737 14.743 214.056549 8.665 215.06424 30.827999 215.113007 0.256 224.011261 0.617 224.023102 0.504 224.043579 0.291 224.063446 100.0 224.115417 0.619 227.064453 0.906 336.053802 0.451 351.076111 2.519 369.087128 8.891 420.109711 0.736 438.119629 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010131775 PEPMASS=438.119 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=MCE-DRUG NAME=Ravuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=OPAHEYNNJWPQPX-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131775 SCANS=2051 55.029247 3.015 70.040077 18.393 82.0401 5.134 83.047783 0.427 100.050705 2.218 116.049675 2.091 127.013542 0.731 127.035614 100.0 140.030884 1.906 141.014908 0.924 149.710922 0.449 149.721893 0.478 151.021561 0.954 154.0466 13.895 154.061203 0.405 155.03064 24.32 159.014252 0.757 160.021988 9.775 165.051727 1.399 169.057678 3.595 172.022018 0.491 187.033035 1.317 197.052658 4.861 200.040909 4.28 213.048767 26.695 214.056595 15.689 215.064529 19.966 224.043579 0.528 224.063721 43.591999 227.064453 1.64 336.053802 0.817 351.075531 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010131776 PEPMASS=438.119 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=MCE-DRUG NAME=Ravuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=OPAHEYNNJWPQPX-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131776 SCANS=2052 70.039978 1.275 82.040047 1.115 127.035759 1.554 154.046555 0.252 155.030411 0.703 173.529999 0.31 197.052368 0.513 213.048523 2.598 214.056366 1.988 215.064102 27.143999 224.011047 0.617 224.063339 100.0 224.11525 0.619 351.076111 2.519 369.087036 8.891 420.111237 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010131777 PEPMASS=438.119 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=MCE-DRUG NAME=Ravuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=OPAHEYNNJWPQPX-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131777 SCANS=2053 70.040077 0.316 127.036636 0.261 213.04895 0.394 215.06427 33.966999 215.113007 0.282 224.01149 0.594 224.023102 0.555 224.063492 100.0 224.115616 0.577 351.076263 0.915 369.087219 7.55 420.109131 0.811 438.119629 1.888 END IONS BEGIN IONS TITLE=CCMSLIB00010131778 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=MCE-DRUG NAME=GSK3326595 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 INCHIAUX=JLCCNYVTIWRPIZ-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131778 SCANS=2054 41.03867 0.472 42.033913 6.032 43.028145 0.15 44.049587 0.496 45.0448 0.168 50.015148 0.165 50.360767 0.597 50.363792 0.451 51.022987 1.879 52.018196 0.194 53.038635 0.304 54.033855 0.565 55.054291 1.136 56.049519 4.747 57.033493 0.321 63.022938 1.075 65.038582 1.674 67.029106 0.928 67.05423 0.405 68.049461 2.608 72.04438 1.14 75.022934 0.142 76.030746 0.149 77.038574 0.721 78.046432 0.325 79.029053 0.877 79.054222 3.578 82.065102 0.561 84.08078 34.863998 84.08577 0.569 85.076263 0.435 86.05999 0.838 89.038567 1.624 90.046486 0.13 91.05423 10.188 93.069885 0.274 95.049141 3.0 96.055618 0.769 98.015129 0.132 102.046402 0.405 103.054222 2.813 104.062057 0.721 105.044731 0.469 105.069885 13.153 105.072075 0.197 108.055519 0.284 113.038673 0.114 115.054237 8.211 116.06205 0.685 117.057304 2.068 117.069893 14.96 117.072144 0.262 118.065094 0.239 118.077705 1.011 119.085556 7.051 124.075851 0.327 126.046387 0.395 126.091354 26.990999 126.102516 0.266 127.054253 0.175 128.0495 0.275 128.062057 1.625 129.069916 1.889 130.065155 7.833 130.077652 0.164 131.072998 9.94 131.07605 0.129 131.085587 2.929 132.080826 1.713 134.096558 1.294 139.054245 0.345 139.061417 1.489 140.045547 2.628 142.064987 0.125 143.073059 0.282 143.085602 1.449 144.080856 4.745 145.064896 0.351 145.088638 0.357 145.101273 0.198 146.059906 0.145 146.06955 0.568 146.083603 0.116 146.089462 0.636 146.096451 100.0 146.099457 0.21 146.10318 0.666 146.107162 0.26 146.117569 0.481 146.123825 0.678 149.70015 0.125 149.705566 0.133 149.708801 0.293 149.71344 0.322 149.716187 0.624 149.718582 0.127 149.721191 0.31 149.725189 0.195 149.734131 0.124 150.046463 0.246 150.102692 2.051 151.061569 6.833 152.045517 0.351 152.062119 0.772 153.069916 0.167 154.06517 2.052 155.060394 0.14 155.073029 0.223 155.085419 0.154 156.080856 1.764 157.08873 1.43 158.09668 0.854 160.112183 16.558001 163.06163 2.925 165.077347 0.577 166.065353 0.413 167.073135 0.459 168.080978 0.269 170.096619 8.995 172.103317 0.396 172.112244 68.580002 172.120895 0.442 172.123535 0.186 172.1465 0.291 173.521942 0.331 173.523834 0.435 173.52597 0.469 174.091766 1.457 177.077332 2.829 189.077393 1.097 189.138718 35.674 190.122849 1.921 192.113983 0.316 193.071411 0.37 195.08786 1.714 205.133942 0.427 207.088043 1.008 219.124573 0.737 221.140076 1.049 233.129028 0.426 264.145874 1.043 265.129791 1.648 276.145935 12.671 290.162079 1.036 302.161804 8.628 302.201752 0.283 306.156494 0.489 306.193878 0.53 320.171997 14.729 331.18692 0.344 435.250061 3.676 453.260468 28.454 END IONS BEGIN IONS TITLE=CCMSLIB00010131779 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=MCE-DRUG NAME=GSK3326595 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 INCHIAUX=JLCCNYVTIWRPIZ-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131779 SCANS=2055 42.034004 0.457 44.049587 0.572 50.360767 0.688 50.363792 0.52 55.054298 1.31 56.049545 4.808 57.033493 0.37 67.029144 1.07 67.05423 0.467 68.049461 0.987 72.044373 1.314 82.065102 0.647 84.080788 40.199001 84.08577 0.656 85.076263 0.502 86.059967 0.967 91.05426 1.181 96.055618 0.886 105.069939 4.841 108.055519 0.328 115.054375 1.698 117.069954 4.775 119.085571 3.317 124.075851 0.377 126.091362 31.122 126.102516 0.307 128.061966 0.585 129.069931 2.178 130.065292 0.972 131.073212 2.091 131.085632 3.377 132.080872 0.855 134.096558 1.492 139.061432 1.716 140.045593 3.03 143.085617 1.671 144.080887 2.12 146.06955 0.655 146.096497 100.0 146.117569 0.555 146.123825 0.782 150.102707 2.365 151.0616 7.879 152.045532 0.404 157.088928 0.461 158.096725 0.985 160.112198 19.091999 163.061646 3.373 165.077347 0.665 170.09668 8.844 172.112289 71.553001 172.1465 0.336 173.526505 0.541 174.091766 1.68 177.077332 3.262 189.077393 1.265 189.138718 41.132999 190.12291 2.215 192.113983 0.364 193.071411 0.427 195.087936 1.976 205.133942 0.493 207.088135 1.162 219.124619 0.85 221.140076 1.21 233.129028 0.491 264.145996 1.203 265.129791 1.9 276.145935 14.611 290.162079 1.195 302.161804 9.949 302.201752 0.326 306.156494 0.564 306.193878 0.612 320.172119 16.983999 331.18692 0.397 435.250061 4.239 453.260468 32.808998 END IONS BEGIN IONS TITLE=CCMSLIB00010131780 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=MCE-DRUG NAME=GSK3326595 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 INCHIAUX=JLCCNYVTIWRPIZ-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131780 SCANS=2056 42.034004 0.564 44.049587 0.706 55.054298 1.616 56.049534 5.933 57.033493 0.456 67.029144 1.32 67.05423 0.577 68.049461 1.218 72.044373 1.622 82.065102 0.799 84.08078 49.598999 84.08577 0.809 85.076271 0.619 86.059967 1.193 91.05426 1.457 96.055618 1.094 105.069939 5.974 108.055519 0.404 115.054314 2.095 117.069946 5.891 119.085571 4.093 124.075813 0.451 126.091339 38.400002 128.061966 0.722 129.06987 2.688 130.065292 1.2 131.073135 2.579 131.085617 4.167 132.080734 1.055 134.096512 1.648 139.061447 2.118 140.045547 3.739 143.085571 2.062 144.080902 2.616 146.069382 0.563 146.096466 100.0 146.117661 0.685 146.123383 0.591 150.102722 2.918 151.061569 9.721 152.045532 0.499 157.088928 0.569 158.096512 0.464 160.112183 13.168 163.061615 4.162 165.077347 0.821 170.096664 10.912 172.112228 76.403999 172.1465 0.415 173.525909 0.667 174.091599 0.947 177.077332 4.025 189.077423 1.561 189.138641 1.339 190.122787 2.337 192.114227 0.432 193.071564 0.527 195.08783 2.438 207.088058 1.434 219.124634 1.049 221.139908 1.139 233.129318 0.485 264.146545 0.66 265.12973 1.746 276.145874 12.795 290.161987 1.025 302.16156 3.311 306.156769 0.682 320.172028 3.057 END IONS BEGIN IONS TITLE=CCMSLIB00010131781 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=MCE-DRUG NAME=GSK3326595 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 INCHIAUX=JLCCNYVTIWRPIZ-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131781 SCANS=2057 50.360767 1.673 50.363792 1.264 146.09639 16.586 160.112076 4.053 172.112106 5.684 189.138641 100.0 320.172089 5.483 435.249908 10.305 453.260498 79.763 END IONS BEGIN IONS TITLE=CCMSLIB00010131782 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=MCE-DRUG NAME=GSK3326595 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 INCHIAUX=JLCCNYVTIWRPIZ-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131782 SCANS=2058 56.049591 1.028 84.080818 10.852 85.076248 0.437 105.069931 0.717 115.054665 0.358 117.070007 0.909 119.085587 0.896 124.075882 0.377 126.091415 12.235 126.102516 0.307 129.070068 0.997 131.073639 0.333 131.085648 1.933 132.081177 0.368 134.096603 1.492 139.061356 0.559 140.045822 0.526 143.085693 0.941 144.080841 0.926 146.069672 0.655 146.096527 100.0 146.117447 0.391 146.124084 0.782 150.102631 0.708 151.061752 1.758 158.096802 0.985 160.112228 19.091999 163.061768 1.118 170.096741 2.099 172.112335 71.553001 173.527191 0.477 174.091843 1.68 177.077332 1.44 189.077362 0.803 189.138885 17.611 190.123001 2.215 192.113754 0.364 193.071213 0.33 195.088089 1.34 205.133942 0.493 207.088242 0.753 219.124603 0.54 221.140213 1.21 233.128799 0.491 264.145752 1.203 265.129822 1.9 276.145996 14.611 290.16214 1.195 302.161865 9.949 302.201752 0.326 306.156219 0.564 306.193878 0.612 320.172119 16.983999 331.18692 0.397 435.250427 1.936 453.257904 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010131783 PEPMASS=161.107 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=MCE-DRUG NAME=tryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131783 SCANS=2059 41.026134 0.023 41.038643 0.151 42.033886 0.068 45.987122 0.026 46.975021 0.049 46.994892 0.111 47.982861 0.062 48.990685 0.602 50.015186 0.192 50.989864 0.052 51.023003 0.688 52.030788 0.044 53.038643 0.221 54.010063 0.015 54.033951 0.02 54.046436 0.024 55.017921 0.018 56.04948 0.087 61.007378 0.02 61.01049 0.098 62.015133 0.233 62.018353 0.066 62.989647 0.021 63.006271 0.651 63.022919 6.415 63.025452 0.027 63.997566 0.335 64.014114 0.208 64.018173 0.043 64.030754 0.214 64.985527 0.116 65.001099 0.021 65.00544 0.044 65.038574 6.776 65.040665 0.052 65.99334 2.497 65.997452 0.053 66.001732 0.143 66.033859 0.267 66.046425 0.035 66.996696 0.036 67.041679 0.598 67.992569 0.21 67.997574 0.114 74.015099 0.34 75.022926 0.921 76.030746 0.247 77.038612 4.239 77.041199 0.044 78.033867 0.031 78.04644 0.387 79.021011 0.87 79.054268 0.022 80.024429 0.067 80.049637 0.013 81.010643 0.029 81.016785 6.643 81.025391 0.409 81.031464 0.026 81.033607 0.024 82.020172 0.096 83.015984 0.501 83.021202 0.318 86.015068 0.109 87.022911 0.624 88.018188 0.021 88.030746 0.156 89.034889 0.017 89.038567 10.119 89.041153 0.155 89.043602 0.019 90.033882 0.059 90.046448 3.351 90.048988 0.047 91.047012 0.013 91.050919 0.057 91.054253 16.756001 91.056885 0.217 91.05983 0.046 92.049545 0.03 93.057396 0.045 95.049187 3.163 95.052017 0.043 96.044434 0.024 98.015099 0.112 99.022926 0.026 100.030731 0.099 101.038673 0.23 102.033806 0.015 102.046463 0.807 103.041801 0.038 103.054283 2.107 103.057831 0.026 104.049522 0.269 104.062218 0.022 105.044777 0.446 105.069786 0.031 106.065208 0.019 109.06501 0.017 111.023018 0.015 113.038574 0.181 114.033928 0.028 114.046455 0.213 114.986221 0.034 115.018364 0.012 115.027863 0.013 115.033165 0.015 115.036484 0.016 115.039268 0.023 115.04213 0.039 115.046059 0.021 115.049385 0.227 115.051636 0.021 115.054237 39.702 115.057312 0.383 115.061287 0.104 115.065369 0.023 115.069199 0.062 115.073143 0.048 115.076378 0.012 115.091309 0.013 116.049561 1.099 116.05175 0.015 116.057243 0.017 116.062096 3.146 116.064224 0.027 116.066856 0.025 117.052444 0.057 117.054886 0.013 117.05751 12.839 117.061592 0.106 117.064682 0.074 117.069809 23.417999 117.072655 0.257 117.077255 0.089 117.08181 0.038 117.084877 0.062 117.08905 0.047 117.094444 0.023 118.065155 0.664 119.049217 0.383 120.044403 0.017 123.991379 0.037 125.038658 0.032 126.046448 1.392 127.041962 0.013 127.054344 1.926 127.056648 0.019 127.05983 0.013 127.0653 0.02 128.049576 1.934 128.051727 0.022 128.053879 0.011 128.062119 0.623 129.044861 0.275 129.057404 0.79 130.039948 0.026 130.065231 0.037 131.068527 0.038 131.073135 0.013 132.056931 0.022 132.076324 0.013 132.080795 0.233 133.052368 0.036 133.064926 0.032 134.060165 0.33 134.919861 0.012 140.049561 0.303 141.057358 0.683 142.065308 2.392 142.068054 0.018 142.071823 0.019 143.046585 0.044 143.055267 0.012 143.062378 0.034 143.066528 0.101 143.073135 16.834 143.075729 0.033 143.079666 0.129 143.08194 0.027 143.08522 0.025 143.089172 0.011 143.093552 0.051 143.09967 0.053 143.954544 0.012 143.958435 0.014 143.961731 0.012 143.965286 0.014 144.02507 0.013 144.031662 0.012 144.03653 0.013 144.039948 0.025 144.042252 0.013 144.047836 0.022 144.053864 0.3 144.057495 0.027 144.06015 0.055 144.062805 0.018 144.066452 0.071 144.070129 0.095 144.074005 0.531 144.08075 100.0 144.083313 0.993 144.086411 0.697 144.089539 0.343 144.091934 0.847 144.094528 0.067 144.098724 0.049 144.101547 0.481 144.104904 0.024 144.107086 0.415 144.111969 0.023 144.115204 0.171 144.117737 0.028 144.122543 0.092 144.127151 0.014 144.130188 0.061 144.136856 0.012 144.140076 0.012 144.160614 0.011 144.198135 0.019 144.201508 0.015 144.987244 0.043 145.054245 0.011 145.058289 0.027 145.064926 5.823 145.071808 0.047 146.060196 0.73 149.714661 0.036 149.717529 0.026 150.95076 0.013 155.060516 1.168 160.075928 0.09 161.107208 0.303 168.961533 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010131784 PEPMASS=161.107 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=MCE-DRUG NAME=tryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131784 SCANS=2060 41.03849 0.113 42.033737 0.103 45.987122 0.052 46.975021 0.098 46.994892 0.223 47.982861 0.125 48.990685 1.21 50.989864 0.105 51.022877 0.094 53.038471 0.127 56.049316 0.176 61.01049 0.198 62.018284 0.133 62.989647 0.042 63.006271 1.309 63.997566 0.673 64.014114 0.418 64.985527 0.233 65.001099 0.043 65.00544 0.089 65.038422 0.309 65.99334 5.023 65.997452 0.107 66.001732 0.287 66.033592 0.083 66.996696 0.072 67.041443 0.312 67.992569 0.423 67.997574 0.23 77.038422 0.362 78.046249 0.103 79.021011 1.749 80.024429 0.136 81.010643 0.058 81.016785 13.362 81.025391 0.822 81.031464 0.051 82.020172 0.194 83.015984 1.007 83.021202 0.639 89.038445 0.305 90.046288 0.236 91.054054 7.259 91.060028 0.093 95.048965 1.929 102.04631 0.204 103.054108 1.881 104.049347 0.329 105.044594 0.342 105.069763 0.063 114.986061 0.066 115.054146 12.932 115.061943 0.21 115.068802 0.125 115.07312 0.097 116.049454 0.676 116.062019 1.1 117.057404 5.943 117.069725 12.701 117.077728 0.179 117.084877 0.124 117.08905 0.095 117.094444 0.045 118.065041 0.773 119.049095 0.131 123.991379 0.074 126.046547 0.159 127.054199 1.968 127.0653 0.04 128.049438 1.663 128.061874 0.571 129.044876 0.117 129.057358 0.58 130.065247 0.074 132.080734 0.208 133.064865 0.042 134.060043 0.522 142.065292 0.933 143.046585 0.089 143.073059 16.599001 143.093552 0.103 143.09967 0.106 144.053772 0.603 144.059143 0.069 144.080658 100.0 144.091797 1.703 144.101517 0.967 144.107132 0.834 144.115204 0.344 144.122284 0.186 144.130188 0.123 144.987244 0.087 145.06488 4.769 146.060181 0.756 155.060516 2.349 160.075928 0.181 161.107208 0.609 168.961533 0.062 END IONS BEGIN IONS TITLE=CCMSLIB00010131785 PEPMASS=161.107 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=MCE-DRUG NAME=tryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131785 SCANS=2061 41.03849 0.67 42.033737 0.61 45.987122 0.306 46.975021 0.583 46.994892 1.325 47.982861 0.742 48.990685 7.192 50.989864 0.627 51.022877 0.557 53.038471 0.754 56.049316 1.043 61.01049 1.176 62.018284 0.789 62.989647 0.248 63.006271 7.784 63.997566 4.0 64.014084 2.484 64.985527 1.388 65.001099 0.253 65.00544 0.528 65.038422 1.838 65.993332 29.858999 65.997452 0.638 66.001732 1.708 66.033592 0.491 66.996696 0.426 67.041443 1.856 67.992569 2.514 67.997574 1.365 77.038422 2.152 78.046249 0.612 79.021027 3.769 80.024445 0.305 81.0168 29.76 81.025414 1.812 82.02018 0.374 83.015976 1.788 83.021194 1.219 89.038445 1.815 90.046288 1.404 91.054054 43.152 91.060028 0.554 95.048965 11.466 102.04631 1.215 103.054108 11.18 104.049347 1.958 105.044594 2.034 105.069763 0.372 115.054138 76.874001 115.061943 1.248 115.068802 0.745 115.07312 0.579 116.049454 4.02 116.062019 6.541 117.057404 35.326 117.069725 75.5 117.077728 1.063 117.084877 0.738 117.08905 0.566 117.094444 0.269 118.065033 4.598 119.049095 0.78 126.046547 0.947 127.054199 11.696 127.0653 0.24 128.049438 9.887 128.061874 3.396 129.044876 0.696 129.057358 3.45 130.065247 0.441 132.080704 1.125 133.064865 0.247 134.060043 3.1 142.065292 5.545 143.046585 0.53 143.073059 98.671997 143.093552 0.61 143.09967 0.629 144.054474 0.608 144.059143 0.407 144.080856 100.0 144.107544 0.676 145.06488 28.351999 146.060181 4.492 155.060516 13.963 160.075928 1.078 END IONS BEGIN IONS TITLE=CCMSLIB00010131786 PEPMASS=161.107 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=MCE-DRUG NAME=tryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131786 SCANS=2062 63.006157 0.081 65.993393 0.114 79.020958 1.775 80.024368 0.134 81.016739 13.373 81.025337 0.858 82.020103 0.202 83.01593 0.946 83.021156 0.565 114.986061 0.069 117.069588 0.104 132.080673 0.131 143.072891 0.141 144.053619 0.507 144.080551 100.0 144.091797 1.778 144.101425 1.009 144.106995 0.871 144.114975 0.359 144.122574 0.194 144.129623 0.086 144.987244 0.09 161.107208 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010131787 PEPMASS=161.107 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=MCE-DRUG NAME=tryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131787 SCANS=2063 63.006325 0.185 64.014359 0.049 65.993393 0.267 79.021049 1.749 80.024475 0.136 81.010643 0.058 81.016823 13.362 81.025436 0.761 81.031464 0.051 82.020248 0.161 83.016029 1.007 83.02124 0.639 115.055077 0.08 117.069771 0.392 118.065201 0.048 123.991379 0.074 132.08078 0.208 143.073212 0.259 144.053772 0.603 144.080719 100.0 144.101608 0.916 144.107208 0.821 144.115433 0.326 144.121933 0.156 144.130569 0.123 145.064697 0.085 161.107162 0.112 168.961533 0.062 END IONS BEGIN IONS TITLE=CCMSLIB00010131788 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131788 SCANS=2064 49.778954 0.165 49.781876 0.231 51.022926 0.099 63.0229 0.216 65.038551 0.218 75.022873 0.08 89.038513 0.299 95.049088 0.156 103.054176 0.097 116.049484 0.182 130.065109 0.531 140.04953 0.158 143.07283 0.133 144.080826 6.977 154.064804 0.135 156.068283 0.162 157.076111 1.479 158.083908 2.311 158.098572 0.128 167.072998 0.638 169.076385 0.16 170.083572 0.145 170.097107 0.133 171.091797 23.451 171.118607 0.133 171.125366 0.13 172.099594 0.137 175.087067 0.126 180.080872 0.232 182.083923 0.927 182.097916 0.218 183.091827 2.816 184.09964 0.271 195.092163 0.38 197.107498 3.029 198.115143 0.257 199.079178 0.542 199.08905 0.466 199.123032 100.0 199.15715 0.335 199.166687 0.632 199.179367 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131789 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131789 SCANS=2065 49.778954 0.165 49.781876 0.231 116.049484 0.182 130.065109 0.531 140.04953 0.158 143.07283 0.133 144.080826 6.977 154.064804 0.135 156.068283 0.162 157.076111 1.479 158.083908 2.311 158.098572 0.128 167.072998 0.638 169.076385 0.16 170.083572 0.145 170.097107 0.133 171.091797 23.451 171.118607 0.133 171.125366 0.13 172.099594 0.137 175.087067 0.126 180.080872 0.232 182.083923 0.927 182.097916 0.218 183.091827 2.816 184.09964 0.271 195.092163 0.38 197.107498 3.029 198.115143 0.257 199.079178 0.542 199.08905 0.466 199.123032 100.0 199.15715 0.335 199.166687 0.632 199.179367 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131790 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131790 SCANS=2066 116.049484 0.458 130.065109 1.332 140.04953 0.397 143.07283 0.334 144.080826 17.517 154.064804 0.339 156.068283 0.408 157.076111 3.713 158.083908 5.802 158.098572 0.32 167.072998 1.602 169.076385 0.402 170.083572 0.364 170.097107 0.333 171.091797 58.877998 171.118607 0.335 171.125366 0.327 172.099594 0.345 175.087067 0.317 180.080872 0.583 182.083923 2.328 182.097916 0.547 183.091827 7.069 184.09964 0.681 195.092163 0.954 197.107498 7.605 198.115143 0.644 199.123062 100.0 199.166443 0.618 END IONS BEGIN IONS TITLE=CCMSLIB00010131791 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131791 SCANS=2067 49.778954 0.165 49.781895 0.231 199.079178 0.542 199.08905 0.466 199.123032 100.0 199.166824 0.632 199.179352 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010131792 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131792 SCANS=2068 49.781853 0.261 199.123001 100.0 199.15715 0.482 199.166641 0.652 199.179382 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010131793 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131793 SCANS=2069 42.033886 0.29 44.049503 1.096 51.022957 0.088 52.030304 0.081 53.038586 0.113 55.784309 0.185 55.787624 0.196 56.013084 1.227 58.065075 0.586 63.022865 0.118 64.030754 0.088 65.038528 1.424 66.046371 0.319 67.054176 0.114 72.036621 0.071 72.039406 0.395 72.044296 97.970001 72.047668 2.216 72.051239 1.563 72.053543 0.859 72.056267 0.282 72.058922 0.207 77.038536 0.134 78.046364 0.37 79.021133 0.337 79.054169 0.313 80.049431 0.124 91.054146 2.545 92.025604 0.459 92.049408 0.216 92.061981 0.484 93.057259 0.142 93.069809 0.123 94.041275 0.198 95.04908 0.826 104.049316 0.094 105.044724 0.08 105.057251 0.103 106.065079 0.542 107.049088 0.122 107.072891 1.002 108.056946 0.406 108.080688 0.564 109.064781 0.102 111.043991 0.099 118.065018 0.844 119.072891 0.564 120.044334 0.136 120.080719 0.605 121.052124 0.224 121.088516 0.136 122.072578 0.163 122.096344 0.674 125.059631 0.172 133.088715 0.098 134.059982 0.377 134.096375 3.16 135.067825 1.203 135.104202 4.337 136.075653 1.907 137.083466 0.707 137.954544 0.244 147.091583 0.161 149.107285 0.38 149.714569 0.258 149.716965 0.201 150.091324 6.227 151.099152 8.294 152.106979 0.884 155.965149 0.206 163.062744 0.119 163.122955 0.433 164.070633 1.167 164.130875 1.966 166.122803 0.458 173.524063 0.149 207.113037 2.118 208.109116 0.243 208.111496 0.169 208.12085 40.289001 208.130051 0.158 208.132263 0.292 208.135971 0.124 208.143555 0.162 208.166809 0.243 223.092255 0.671 223.104309 0.431 223.144409 100.0 223.195877 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010131794 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131794 SCANS=2070 44.049351 0.432 55.784309 0.185 55.787624 0.196 56.012913 0.458 58.065006 0.433 72.038788 0.395 72.044205 78.880997 72.048569 2.216 72.051216 1.563 72.053543 0.859 72.056267 0.282 72.058922 0.207 79.021133 0.337 108.080513 0.205 122.096329 0.39 134.096451 0.545 135.104187 1.543 136.075638 0.417 137.083389 0.556 137.954544 0.244 150.091278 1.918 151.099121 3.419 152.106918 0.52 155.965149 0.206 164.07074 0.302 164.131027 0.715 166.122803 0.458 207.113251 0.779 208.120972 34.363998 208.143555 0.162 208.166809 0.243 223.092255 0.671 223.104309 0.431 223.144409 100.0 223.195877 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010131795 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131795 SCANS=2071 44.049351 0.547 56.012913 0.581 58.06493 0.549 72.038788 0.501 72.04406 100.0 72.048698 2.809 72.051079 1.981 72.053421 1.089 72.056267 0.357 72.058922 0.263 79.020935 0.366 108.080513 0.26 122.096329 0.494 134.096191 0.379 135.104019 0.913 136.075531 0.529 137.083344 0.704 150.091187 2.432 151.098984 4.334 152.106659 0.66 164.070724 0.275 164.130676 0.223 207.112976 0.297 208.120956 5.459 208.143555 0.206 223.144302 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010131796 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131796 SCANS=2072 55.784309 0.185 55.787624 0.196 72.044762 0.771 137.954544 0.244 155.965149 0.206 208.121017 7.785 223.092255 0.671 223.104309 0.431 223.144394 100.0 223.195877 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010131797 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131797 SCANS=2073 58.065166 0.377 72.044403 100.0 72.048111 1.153 72.051743 0.731 72.053818 0.683 79.021309 0.616 134.096603 0.997 135.104263 2.821 136.07576 0.62 137.083466 0.58 137.954529 0.376 150.091797 0.624 151.099274 6.222 152.107208 0.889 164.07074 0.552 164.131119 1.307 166.122803 0.837 207.113342 1.425 208.120972 62.834 208.166809 0.444 223.144531 17.761 END IONS BEGIN IONS TITLE=CCMSLIB00010131798 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131798 SCANS=2074 41.038647 3.194 42.033886 2.041 43.017902 1.098 43.041714 0.742 44.0495 1.027 50.015144 1.18 51.022953 28.546 52.030781 0.754 53.002254 0.105 53.038601 1.919 54.010025 0.118 55.01786 0.442 55.054237 2.399 56.04948 4.991 57.033489 0.545 57.057304 8.07 57.069874 0.333 58.065102 7.593 60.044376 0.204 62.015087 0.921 63.022907 5.584 65.036522 0.288 65.038551 47.542 65.040749 0.45 66.046379 0.153 67.041656 0.126 67.054161 14.548 67.056282 0.181 68.049416 1.861 69.069832 0.713 70.065041 0.783 77.038528 17.347 77.041122 0.173 78.046364 1.354 79.041649 0.136 79.054016 0.957 80.049431 0.351 81.057289 0.142 81.069824 0.494 82.065002 0.911 83.07283 0.829 83.08548 0.316 85.064774 0.162 89.038582 0.202 90.046265 0.115 91.050812 0.228 91.054184 100.0 91.056831 1.517 91.059494 0.185 93.057304 0.561 93.069786 19.541 93.072624 0.25 93.076141 0.341 93.080078 0.331 94.065086 1.895 95.049088 16.33 95.052628 0.125 95.072876 0.705 95.085403 1.564 96.080681 0.787 98.096359 9.412 105.044685 1.566 107.048912 0.736 107.085487 0.104 108.080757 0.847 109.088432 0.458 111.080429 0.459 118.065117 0.108 122.09639 0.182 124.106674 0.36 124.109024 0.178 124.111923 64.827003 124.114182 1.091 124.117386 0.61 124.121429 0.604 124.127792 0.518 124.132607 0.363 142.116013 0.51 142.122574 79.484001 142.128281 0.676 142.130997 0.222 142.133881 0.211 149.713959 0.126 149.717041 0.252 173.524002 0.207 276.08847 0.357 276.159729 66.033997 276.214539 0.326 276.23114 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010131799 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131799 SCANS=2075 44.049339 0.729 55.054203 0.323 56.049252 0.372 58.064896 1.564 67.053986 6.454 68.049217 0.963 70.064941 1.094 77.03833 2.254 79.05394 1.449 82.064865 1.379 83.072609 1.071 91.05394 10.052 93.069588 29.591999 93.076141 0.516 93.080078 0.502 95.048882 3.433 95.072815 0.624 95.085251 1.81 96.080574 1.192 98.096146 3.539 105.044685 0.603 107.048912 1.115 109.088135 0.402 124.111755 57.834 124.121719 0.915 124.127792 0.784 124.132607 0.549 142.122437 27.815001 142.133881 0.319 173.524002 0.314 276.08847 0.541 276.159729 100.0 276.214539 0.493 276.23114 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010131800 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131800 SCANS=2076 44.049393 2.465 55.054203 1.092 56.049252 1.256 58.064926 5.285 67.054001 21.809 68.049278 3.253 70.06498 3.696 77.038338 7.617 79.053978 4.896 82.064911 4.661 83.072655 3.619 91.053978 33.969002 93.069641 100.0 95.048912 11.6 95.072815 2.109 95.085312 6.116 96.080589 4.028 98.096176 11.959 105.044685 2.039 107.049019 3.767 109.088135 1.358 124.111931 72.697998 142.122559 83.661003 173.524002 1.061 276.160461 1.407 END IONS BEGIN IONS TITLE=CCMSLIB00010131801 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131801 SCANS=2077 93.069427 0.96 124.111656 12.418 142.122406 2.259 276.08847 0.541 276.159729 100.0 276.214539 0.493 276.23114 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010131802 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131802 SCANS=2078 44.049278 1.121 58.064785 0.817 67.053925 3.179 68.049072 0.741 70.06485 0.844 77.038315 1.603 79.053818 0.894 82.064781 1.291 83.07254 0.99 91.053864 7.34 93.069527 45.09 93.076141 0.892 93.080078 0.868 95.048767 1.546 95.085175 2.626 96.080559 1.352 98.096062 1.86 107.048737 1.116 124.111717 100.0 124.121719 1.583 124.127792 1.355 124.132607 0.95 142.12233 48.094002 142.133881 0.552 276.159882 18.989 END IONS BEGIN IONS TITLE=CCMSLIB00010131803 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131803 SCANS=2079 44.049366 2.465 55.054203 1.092 56.049252 1.256 58.064926 5.285 67.054008 21.809 68.049232 3.253 70.06498 3.696 77.038338 7.617 79.05397 4.896 82.064919 4.661 83.07267 3.619 91.053986 33.969002 93.069633 100.0 95.048897 11.6 95.072815 2.109 95.085274 6.116 96.080536 4.028 98.096176 11.959 105.044693 2.039 107.049019 3.767 109.088135 1.358 124.111923 72.697998 142.122543 83.661003 173.524002 1.061 276.160461 1.407 END IONS BEGIN IONS TITLE=CCMSLIB00010131804 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131804 SCANS=2080 93.069427 0.96 124.111664 12.418 142.122375 2.259 276.08847 0.541 276.159698 100.0 276.214539 0.493 276.23114 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010131805 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=MCE-DRUG NAME=HOMATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 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=3 SPECTRUMID=CCMSLIB00010131805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131805 SCANS=2081 44.049278 1.121 58.064785 0.817 67.053879 3.179 68.049072 0.741 70.06485 0.844 77.038315 1.603 79.053818 0.894 82.064781 1.291 83.07254 0.99 91.053787 7.34 93.069473 45.09 93.076141 0.892 93.080078 0.868 95.048645 1.546 95.085144 2.626 96.080559 1.352 98.096062 1.86 107.048737 1.116 124.111633 100.0 124.121719 1.583 124.127792 1.355 124.132607 0.95 142.122238 48.094002 142.133881 0.552 276.15979 18.989 END IONS BEGIN IONS TITLE=CCMSLIB00010131806 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131806 SCANS=2082 41.027 0.606 41.029156 0.423 41.2724 0.19 42.033894 3.652 43.017887 0.159 44.049583 0.102 45.033592 0.247 50.015175 0.196 51.022987 5.372 52.030815 0.186 53.038631 1.597 54.033875 0.197 55.017887 0.775 56.049496 0.295 57.033573 0.334 57.057343 0.131 58.065105 1.256 62.015076 0.119 63.02293 1.156 64.030746 0.181 65.038589 4.27 66.04641 0.43 67.054276 0.194 68.049477 0.183 69.04467 0.157 69.057297 0.474 70.065063 25.454 70.068329 0.273 70.071877 0.255 71.07296 0.12 72.08078 0.168 75.022896 0.098 75.044167 0.106 76.030754 0.57 77.038582 4.144 78.046417 4.167 79.05423 14.768 79.056297 0.278 81.033478 0.308 82.065147 0.48 83.060371 0.596 84.08075 0.254 85.088676 0.112 89.038567 3.945 90.04641 3.56 91.054237 23.153999 91.056992 0.387 92.025658 0.401 92.062065 0.994 93.069916 2.312 94.041344 0.596 95.049156 17.327999 95.052025 0.28 96.057037 0.287 97.075958 0.691 97.08857 0.179 98.083824 3.131 99.091393 0.213 102.046425 2.248 103.054253 9.627 104.062073 2.904 105.033516 1.758 105.044746 2.412 105.069893 11.095 107.047081 0.096 107.049156 11.97 107.052345 0.115 107.085541 0.22 108.057007 0.423 109.064796 0.348 111.091698 0.294 112.099525 0.395 113.107262 1.073 115.054283 0.304 117.069847 0.347 118.041336 4.273 118.065224 0.164 119.049194 8.787 119.051949 0.096 120.057014 3.839 121.028397 0.166 121.064842 9.431 121.067032 0.121 122.03624 0.185 122.072624 2.24 123.044136 0.16 123.080528 0.408 124.052078 0.098 125.107391 0.141 131.049225 1.652 132.057053 0.37 133.028488 0.487 133.064819 7.825 133.076416 0.213 134.072662 12.17 134.075089 0.12 135.044098 17.635 135.046783 0.126 135.049942 0.136 135.08049 2.789 137.059845 0.17 137.0961 0.203 138.067642 0.229 149.05983 3.005 149.712814 0.285 149.715744 0.372 149.718781 0.234 149.720901 0.095 150.053772 0.137 150.060532 0.239 150.067612 36.688999 150.074738 0.215 150.078064 0.262 151.039078 1.498 162.127991 0.687 165.058426 0.421 165.064682 0.206 165.078247 0.189 165.080536 0.273 165.083954 0.627 165.091171 100.0 165.098633 0.694 165.10173 0.253 165.117203 0.359 165.123779 0.452 173.515152 0.212 173.519928 0.375 173.522736 0.523 173.526184 0.244 173.528961 0.258 173.53212 0.16 174.127899 0.717 202.146835 0.347 205.17012 0.434 217.157791 0.204 217.160141 0.107 217.170319 32.375999 217.182785 0.185 369.25351 30.915001 369.362366 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010131807 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131807 SCANS=2083 41.027 1.069 41.029156 0.747 42.033806 1.569 58.064991 1.152 70.064964 26.540001 70.069214 0.482 70.071877 0.45 77.038673 0.308 79.05407 4.029 90.046638 0.298 91.054108 4.385 95.048889 0.649 97.075821 0.893 98.083725 3.418 99.091393 0.376 103.054153 3.541 104.062042 0.705 105.069778 12.543 107.049042 1.607 107.085457 0.36 109.064674 0.534 112.099487 0.411 113.107208 1.894 117.069817 0.612 118.041245 1.934 119.049171 1.219 120.056953 2.266 121.064751 2.653 122.072433 1.003 123.080513 0.571 131.049255 0.524 132.057053 0.342 133.064758 8.547 133.076538 0.376 134.072601 7.219 135.044006 4.636 135.080399 3.886 137.095963 0.358 149.059921 0.904 150.053772 0.242 150.067535 40.869999 150.078064 0.463 162.127991 1.213 165.058426 0.743 165.064682 0.364 165.091125 100.0 165.117203 0.633 165.123779 0.798 173.515152 0.375 173.519928 0.662 173.522415 0.923 173.52626 0.43 173.528961 0.455 173.53212 0.282 174.127869 1.266 202.146835 0.612 205.17012 0.766 217.170425 25.827 369.25351 54.555 369.362366 0.44 END IONS BEGIN IONS TITLE=CCMSLIB00010131808 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131808 SCANS=2084 42.033817 3.265 58.065022 2.398 70.06498 55.243 70.069199 1.003 70.071877 0.937 77.038673 0.641 79.05407 8.387 90.046638 0.62 91.0541 9.128 95.048889 1.351 97.075859 1.86 98.083733 7.114 99.091393 0.784 103.054138 7.371 104.062042 1.467 105.069794 26.108 107.049042 3.344 107.085564 0.749 109.064674 1.112 112.099487 0.855 113.10717 3.181 117.069817 1.274 118.041275 4.026 119.049171 2.538 120.056923 4.717 121.064751 5.522 122.072433 2.088 123.080513 1.189 131.049255 1.091 132.057053 0.712 133.064774 17.790001 133.076538 0.783 134.072617 15.027 135.044052 9.649 135.080475 8.089 137.095963 0.745 149.059921 1.881 150.067551 85.070999 162.128159 1.461 165.091141 100.0 173.519928 1.379 173.522415 1.922 174.128098 1.095 202.146973 1.097 217.170547 8.207 END IONS BEGIN IONS TITLE=CCMSLIB00010131809 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131809 SCANS=2085 41.027 1.959 41.029156 1.369 150.067291 0.649 165.090942 19.539 173.52626 0.788 173.528961 0.833 217.170029 10.532 369.253479 100.0 369.362366 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010131810 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131810 SCANS=2086 42.03376 0.503 58.064911 0.408 70.064941 18.042999 70.069237 0.351 79.054054 0.633 91.054146 1.029 97.075722 0.354 98.08371 2.448 103.054214 0.613 105.069748 3.646 107.085335 0.326 113.107231 1.894 118.041138 0.47 120.057129 0.439 133.064713 3.505 134.07251 1.682 135.043716 0.657 135.080261 2.074 150.053772 0.242 150.067535 23.583 150.078064 0.463 162.127884 1.213 165.058426 0.743 165.064682 0.364 165.091125 100.0 165.117203 0.633 165.123779 0.798 173.515152 0.375 173.53212 0.282 174.127777 1.266 202.146729 0.612 205.17012 0.766 217.170502 25.827 369.254791 1.52 END IONS BEGIN IONS TITLE=CCMSLIB00010131811 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131811 SCANS=2087 42.033787 3.265 58.064968 2.398 70.064941 55.243 70.069199 1.003 70.071877 0.937 77.038673 0.641 79.054024 8.387 90.046638 0.62 91.05407 9.128 95.048889 1.351 97.075859 1.86 98.083679 7.114 99.091393 0.784 103.0541 7.371 104.062042 1.467 105.069756 26.108 107.048927 3.344 107.085564 0.749 109.064674 1.112 112.099487 0.855 113.107239 3.181 117.069817 1.274 118.041199 4.026 119.049118 2.538 120.056908 4.717 121.064713 5.522 122.072433 2.088 123.080513 1.189 131.049255 1.091 132.057053 0.712 133.064758 17.790001 133.076538 0.783 134.072586 15.027 135.044037 9.649 135.080444 8.089 137.095963 0.745 149.059921 1.881 150.067535 85.070999 162.128159 1.461 165.091141 100.0 173.519928 1.379 174.128098 1.095 202.146973 1.097 217.170578 8.207 END IONS BEGIN IONS TITLE=CCMSLIB00010131812 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131812 SCANS=2088 41.027 1.959 41.029221 1.369 150.067291 0.649 165.090988 19.539 173.52626 0.788 217.169998 10.532 369.253235 100.0 369.362366 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010131813 PEPMASS=369.254 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=MCE-DRUG NAME=Cutamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131813 SCANS=2089 42.03376 0.503 58.064911 0.408 70.064926 18.042999 70.069237 0.351 79.054054 0.633 91.054115 1.029 97.075722 0.354 98.083672 2.448 103.054276 0.613 105.069695 3.646 107.085335 0.326 113.107231 1.894 118.041138 0.47 120.057129 0.439 133.064728 3.505 134.07251 1.682 135.043716 0.657 135.080276 2.074 150.067505 23.583 150.078064 0.463 162.127823 1.213 165.058426 0.743 165.064682 0.364 165.09108 100.0 165.117203 0.633 165.123779 0.798 174.127747 1.266 202.146729 0.612 205.17012 0.766 217.170441 25.827 369.254944 1.52 END IONS BEGIN IONS TITLE=CCMSLIB00010131814 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131814 SCANS=2090 41.026089 0.236 42.033878 1.039 44.049446 2.477 45.03352 0.622 52.018089 1.304 55.054214 1.27 56.049408 48.612 56.052521 1.455 56.055855 0.435 57.057213 3.52 58.065025 4.674 62.05994 0.817 66.033714 3.337 67.041504 0.614 68.049271 0.426 70.06498 3.131 72.04425 0.683 72.080643 5.324 74.059891 7.917 77.038559 0.243 80.049362 2.08 82.06501 4.52 83.060387 0.731 86.059883 2.397 88.075661 0.16 89.038582 0.2 93.044647 0.667 93.057312 0.31 95.049141 0.299 98.059975 1.684 100.075584 45.428001 100.082649 0.806 100.087044 0.517 100.090355 0.378 101.08345 1.029 102.091331 0.214 106.065193 0.211 110.071152 15.752 111.055145 22.933001 111.063171 0.372 115.05426 0.325 116.062035 0.313 118.065147 0.457 122.060028 0.59 123.067787 4.081 128.062119 0.379 129.069931 0.312 130.06517 0.37 131.072952 3.773 132.080704 0.842 133.088531 1.018 134.060059 1.1 136.050476 45.160999 136.075241 0.625 139.054276 0.295 144.057205 0.27 144.080673 0.2 146.060257 0.836 146.084183 0.313 149.083694 0.218 149.704788 0.256 149.708755 0.2 149.711899 0.539 149.715591 0.953 149.718842 0.593 149.722092 0.205 149.726349 0.301 153.069962 0.513 154.077759 0.308 155.060242 0.201 155.085648 0.414 160.075821 3.785 161.083633 9.762 162.091583 0.157 165.070068 0.299 168.057083 0.431 171.975906 0.559 173.517578 0.432 173.520752 0.407 173.523636 0.599 173.526596 0.497 181.064987 0.275 182.072784 0.217 183.080597 3.736 187.063278 0.356 191.118027 1.084 197.991791 0.85 198.976074 0.395 199.970856 0.6 200.978653 0.818 203.118057 0.461 209.991776 1.117 211.971039 0.654 213.986618 0.377 217.097794 1.007 221.128677 0.878 221.991547 0.203 222.136597 5.579 240.002396 1.903 300.973846 0.631 300.992157 0.445 301.034668 0.25 301.039429 0.209 301.047058 0.531 301.054932 100.0 301.119385 0.617 301.135803 0.836 327.033936 16.782 436.097931 5.944 END IONS BEGIN IONS TITLE=CCMSLIB00010131815 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131815 SCANS=2091 42.033772 0.673 44.049355 2.477 45.033405 0.533 52.017971 1.304 55.054062 1.032 56.049313 48.612 56.052521 1.455 56.055855 0.435 57.057125 3.52 58.064934 4.674 62.059856 0.817 66.033607 3.337 67.041389 0.614 68.049194 0.426 70.064896 3.131 72.044189 0.683 72.080521 5.324 74.059792 7.917 80.049217 2.08 82.064888 4.52 86.059792 2.397 93.044609 0.667 98.059914 1.684 100.07547 45.428001 100.082649 0.806 100.087044 0.517 100.090355 0.378 101.083366 0.819 110.071091 15.752 111.055115 22.933001 111.063171 0.372 123.067741 4.081 131.072906 3.773 132.080566 0.675 133.08844 1.018 134.060028 0.873 136.050461 45.160999 136.075241 0.625 146.06044 0.467 146.08432 0.313 155.085709 0.414 160.075851 3.71 161.083633 9.762 168.056976 0.392 173.517578 0.432 173.52002 0.407 173.524185 0.58 173.526901 0.497 183.080582 3.736 187.063278 0.356 191.117859 0.645 197.991974 0.85 198.976303 0.395 199.970917 0.6 200.978638 0.818 209.991898 1.116 211.9711 0.654 213.986572 0.377 217.0979 1.007 221.128372 0.505 222.136429 2.971 240.002533 1.536 300.973846 0.631 300.992157 0.445 301.054901 100.0 301.119385 0.617 301.135803 0.836 327.033905 16.782 436.097931 5.944 END IONS BEGIN IONS TITLE=CCMSLIB00010131816 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131816 SCANS=2092 42.033772 1.384 44.049355 5.095 45.033405 1.096 52.017971 2.683 55.054062 2.122 56.049309 100.0 56.052521 2.993 56.055855 0.894 57.057125 7.242 58.064934 9.615 62.059856 1.68 66.033607 6.864 67.041389 1.263 68.049194 0.877 70.064896 6.441 72.044189 1.404 72.080521 10.953 74.059792 16.285 80.049217 4.278 82.064888 9.298 86.059792 4.932 93.044609 1.372 98.059875 3.465 100.075462 93.449997 100.082649 1.657 100.087044 1.064 100.090355 0.778 101.083366 1.686 110.071091 32.403999 111.055115 47.175999 111.063171 0.764 123.067741 8.395 131.072906 7.761 132.080566 1.388 133.08844 2.094 134.060028 1.795 136.050491 92.900002 136.075241 1.286 146.06044 0.961 146.08432 0.643 155.085709 0.852 160.075851 7.632 161.083649 20.082001 168.056976 0.806 173.52002 0.837 173.527664 0.913 183.080704 2.988 187.063278 0.732 197.991974 1.748 198.976303 0.813 199.970917 1.235 200.978638 1.682 209.991898 2.296 211.9711 1.346 213.986572 0.776 217.0979 2.072 222.137024 1.147 240.002762 3.16 END IONS BEGIN IONS TITLE=CCMSLIB00010131817 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131817 SCANS=2093 100.075539 1.923 110.071083 6.709 136.050461 6.824 173.517578 0.458 173.52623 0.528 183.080597 3.966 222.136459 0.974 300.97406 0.67 300.992157 0.472 301.055023 100.0 301.119568 0.449 301.136108 0.708 327.034058 15.491 436.098022 6.311 END IONS BEGIN IONS TITLE=CCMSLIB00010131818 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131818 SCANS=2094 56.049435 0.921 98.060051 0.522 100.075485 5.779 110.071098 9.405 136.0504 14.608 161.083435 1.084 173.524185 0.58 183.080521 3.444 191.117859 0.645 221.128372 0.505 222.136307 2.971 240.002182 1.024 300.973633 0.627 301.054749 100.0 301.119263 0.617 301.135559 0.836 327.033752 16.782 436.097534 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010131819 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131819 SCANS=2095 42.033772 1.384 44.049355 5.095 45.033405 1.096 52.017971 2.683 55.054062 2.122 56.049309 100.0 56.052521 2.993 56.054092 2.333 56.055855 0.894 57.057125 7.242 58.064934 9.615 62.059856 1.68 66.033607 6.864 67.041389 1.263 68.049194 0.877 70.064896 6.441 72.044189 1.404 72.080521 10.953 74.059792 16.285 80.049217 4.278 82.064888 9.298 86.059792 4.932 93.044609 1.372 98.059875 3.465 100.075462 93.449997 100.082649 1.657 100.087044 1.064 100.090355 0.778 101.083366 1.686 110.071091 32.403999 111.055115 47.175999 111.063171 0.764 123.067741 8.395 131.072906 7.761 132.080566 1.388 133.08844 2.094 134.060028 1.795 136.050491 92.900002 136.075241 1.286 146.06044 0.961 146.08432 0.643 155.085709 0.852 160.075851 7.632 161.083649 20.082001 168.056976 0.806 173.527664 0.913 183.080765 2.988 187.063278 0.732 197.991974 1.748 198.976303 0.813 199.970917 1.235 200.978638 1.682 209.991898 2.296 211.9711 1.346 213.986572 0.776 217.0979 2.072 222.137024 1.147 240.002762 3.16 END IONS BEGIN IONS TITLE=CCMSLIB00010131820 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131820 SCANS=2096 100.075539 1.923 110.071083 6.709 136.050461 6.824 173.52623 0.528 183.080551 3.966 222.136459 0.974 300.97406 0.67 300.992157 0.472 301.055023 100.0 301.119568 0.449 301.136108 0.708 327.034058 15.491 436.098022 6.311 END IONS BEGIN IONS TITLE=CCMSLIB00010131821 PEPMASS=436.098 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=MCE-DRUG NAME=Rabusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 INCHIAUX=SYYBDNPGDKKJDU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131821 SCANS=2097 56.049435 0.921 98.060051 0.522 100.075485 5.779 110.071098 9.405 136.0504 14.608 161.083435 1.084 183.080505 3.444 191.117859 0.645 221.128372 0.505 222.136307 2.971 240.002182 1.024 300.973633 0.627 301.054749 100.0 301.119263 0.617 301.135559 0.836 327.033752 16.782 436.097534 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010131822 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131822 SCANS=2098 42.033905 2.183 43.041733 0.996 44.049557 7.906 52.018246 0.189 56.0495 2.089 57.05732 0.153 58.06514 24.048 65.020744 0.212 70.065109 3.122 72.08075 0.303 83.060387 0.162 84.068214 0.323 84.080772 0.127 89.038582 0.197 91.054184 0.206 95.049141 0.148 99.091614 4.94 101.102211 0.121 101.107239 55.076 101.111023 0.575 101.114105 0.572 101.119034 0.607 101.122612 0.301 115.054245 0.896 127.054253 0.324 128.062073 0.174 130.039978 0.25 138.046463 0.127 139.054276 0.964 140.04953 0.459 140.062057 0.245 141.057373 0.182 141.069992 0.131 145.06485 0.725 149.038681 0.1 149.699982 0.104 149.705261 0.177 149.708374 0.095 149.710236 0.222 149.712173 0.383 149.714661 0.406 149.717178 0.74 149.72052 0.196 149.722336 0.135 149.72934 0.168 150.046463 1.182 151.054306 3.49 152.049545 0.268 152.062119 3.751 153.057327 0.534 153.069946 0.868 154.065216 0.67 155.049316 0.12 155.060379 0.508 162.046707 0.107 163.054382 1.069 164.049591 1.02 164.062164 0.513 165.044952 0.166 165.057449 0.313 166.052734 0.163 166.065277 0.472 167.073105 1.14 169.064941 23.114 169.073227 0.1 170.060181 1.583 173.038925 0.091 173.518768 0.358 173.522064 0.382 173.524597 0.45 173.52713 0.387 173.530243 0.312 174.046677 1.132 175.041962 0.547 175.05452 0.467 176.049942 0.175 176.053299 0.141 176.062271 21.131001 177.057541 11.157 177.065353 0.137 177.070099 9.395 178.052917 0.268 178.056305 0.125 178.065338 21.245001 178.070068 0.122 178.077713 0.254 179.060562 6.276 179.07309 0.166 180.056 0.272 180.081161 0.137 182.071396 0.129 183.068085 0.1 186.034134 0.43 187.04187 0.66 188.044525 0.1 188.049698 5.436 189.04483 0.484 189.057495 1.034 190.052704 0.227 190.065338 1.218 191.060577 0.15 191.073059 0.375 192.06842 0.418 192.080933 0.126 193.064835 0.721 194.060226 1.298 195.055298 0.129 195.080719 0.527 196.075912 0.576 201.05748 0.987 202.052765 0.315 202.065369 3.845 203.060654 4.406 203.073166 17.577 204.055862 0.556 204.068481 4.087 204.081024 16.888 204.092392 0.1 205.076294 15.32 206.071594 3.716 206.084045 0.21 207.0681 0.159 208.063416 0.12 208.075989 0.159 213.045013 0.809 214.052856 1.162 215.060715 6.419 216.068573 2.154 217.063766 0.672 220.076065 1.726 221.071304 0.175 230.071609 7.023 231.06604 0.119 231.06868 0.099 231.079453 21.513 232.063507 0.624 232.0802 0.105 232.087311 7.458 233.071304 0.44 250.097809 3.704 260.01712 0.462 260.032562 0.29 260.052063 0.115 260.057556 0.741 260.061157 0.33 260.065674 0.8 260.069489 0.743 260.075928 1.402 260.082123 100.0 260.091125 0.398 260.094818 0.395 260.098389 0.399 260.103088 0.186 260.146301 0.463 261.085449 0.197 433.127808 1.853 533.2276 3.468 END IONS BEGIN IONS TITLE=CCMSLIB00010131823 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131823 SCANS=2099 56.049377 0.652 58.064964 2.616 70.064964 0.949 99.091431 4.67 101.107079 50.903999 101.114235 0.903 101.119034 0.957 101.122612 0.476 167.072998 0.421 173.518768 0.564 173.522202 0.602 173.524567 0.709 173.527451 0.61 173.530243 0.493 176.062408 1.637 177.070084 2.688 178.065369 2.894 203.073212 3.168 204.081116 10.156 205.076324 6.675 206.071854 1.093 215.060745 1.85 216.069016 0.569 231.079697 6.756 232.087418 11.765 250.097931 4.115 260.01712 0.729 260.032562 0.458 260.057709 1.169 260.082275 100.0 260.146301 0.73 433.127838 2.924 533.2276 5.47 END IONS BEGIN IONS TITLE=CCMSLIB00010131824 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131824 SCANS=2100 56.049377 0.859 58.064976 3.446 70.064964 1.25 99.091499 2.395 101.107117 22.261999 167.072998 0.555 173.522202 0.793 173.530243 0.649 176.062408 2.157 177.070084 3.541 178.065369 3.812 203.073212 4.174 204.081116 13.378 205.076324 8.794 206.071854 1.44 215.060745 2.437 216.069016 0.75 231.079697 8.899 232.087418 15.498 250.097931 5.42 260.017273 0.731 260.032959 0.604 260.057709 1.54 260.082458 100.0 260.146729 0.534 END IONS BEGIN IONS TITLE=CCMSLIB00010131825 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131825 SCANS=2101 58.064907 0.485 99.091362 4.67 101.106979 50.903999 101.114311 0.903 101.119034 0.957 101.122612 0.476 173.518768 0.564 173.527451 0.61 260.017029 0.729 260.032074 0.38 260.082153 100.0 260.146057 0.73 433.127991 2.131 533.22998 0.535 END IONS BEGIN IONS TITLE=CCMSLIB00010131826 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131826 SCANS=2102 99.091522 6.7 101.107201 100.0 101.114029 0.901 173.524567 1.943 260.082336 43.299 433.127747 8.013 533.227356 14.991 END IONS BEGIN IONS TITLE=CCMSLIB00010131827 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131827 SCANS=2103 56.049377 0.859 58.064976 3.446 70.064964 1.25 99.091499 2.395 101.107132 22.261999 167.072998 0.555 173.522202 0.793 176.062408 2.157 177.070084 3.541 178.065369 3.812 203.073212 4.174 204.081161 13.378 205.07637 8.794 206.071854 1.44 215.060745 2.437 216.069016 0.75 231.079742 8.899 232.087463 15.498 250.097977 5.42 260.017273 0.731 260.032959 0.604 260.057709 1.54 260.082489 100.0 260.146729 0.534 END IONS BEGIN IONS TITLE=CCMSLIB00010131828 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131828 SCANS=2104 58.064907 0.485 99.091362 4.67 101.106979 50.903999 101.114311 0.903 101.119034 0.957 101.122612 0.476 173.518768 0.564 260.017029 0.729 260.032074 0.38 260.082153 100.0 260.146057 0.73 433.127991 2.131 533.22998 0.535 END IONS BEGIN IONS TITLE=CCMSLIB00010131829 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131829 SCANS=2105 99.091522 6.7 101.107208 100.0 101.114029 0.901 173.523743 1.665 260.082306 43.299 433.127747 8.013 533.227234 14.991 END IONS BEGIN IONS TITLE=CCMSLIB00010131830 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131830 SCANS=2106 42.033901 0.958 51.02301 0.185 53.038631 0.986 55.054276 0.661 56.049511 2.389 67.017822 64.525002 67.01992 0.675 67.05423 0.564 69.069893 0.203 75.022873 0.252 80.049408 0.868 82.065163 0.464 83.02906 0.151 84.080757 32.159 84.083076 0.467 84.085785 0.578 94.065193 0.337 95.049141 0.308 99.022865 0.218 107.029106 0.412 108.044426 0.263 113.038864 0.156 120.080788 0.461 122.060066 0.197 122.096451 0.335 125.038513 0.288 131.02919 0.3 133.0448 2.76 134.04007 0.68 134.096451 0.275 135.047882 0.177 135.104156 0.357 136.055557 0.25 137.038712 0.163 138.034042 0.158 139.054352 0.251 140.049484 1.275 140.070923 0.221 145.06488 0.208 146.052612 0.196 147.047989 0.243 147.060455 0.602 148.019241 0.194 148.05571 0.415 149.705582 0.189 149.71138 0.636 149.713409 0.585 149.716003 1.07 149.718842 0.52 149.721405 0.174 149.730072 0.173 150.046509 0.504 150.084244 0.64 150.091385 100.0 150.098465 0.757 150.100662 0.262 151.041687 0.185 151.054291 0.196 152.050262 0.226 152.062134 0.568 153.057571 0.221 154.065125 0.517 155.060349 0.209 157.044968 0.473 158.040115 1.013 159.047913 0.546 160.043243 0.355 160.055756 21.611 160.058777 0.195 161.063583 0.677 162.071259 0.341 164.049515 0.334 166.065216 0.223 167.060486 0.279 167.073135 0.3 168.080719 0.261 172.055862 0.655 173.051102 0.548 173.063599 0.39 173.51857 0.428 173.522476 0.554 173.525314 0.542 174.05896 0.454 174.071548 3.465 175.066772 0.734 175.0793 0.364 176.074753 0.281 177.082443 0.608 179.060623 0.26 180.081573 0.166 181.076157 0.391 181.088806 0.39 182.096649 0.383 185.051071 0.467 185.06369 0.347 186.05896 0.938 186.071503 0.627 187.066681 2.54 187.079315 1.145 188.050827 0.429 188.074554 1.599 188.087128 0.338 189.082199 0.599 192.068329 0.229 192.081894 0.198 193.076187 0.23 195.091766 0.715 196.112183 0.35 197.051056 0.182 197.107544 0.205 198.071365 0.22 199.066727 1.404 199.079285 0.167 200.074554 2.786 200.087097 0.633 201.082428 2.88 201.095093 0.587 202.066162 0.157 202.090271 1.868 202.102829 1.981 203.061844 0.537 204.069534 0.623 206.061432 0.197 206.08429 0.16 206.097061 0.173 207.091843 0.444 208.099686 0.664 210.115524 0.241 211.066803 0.429 212.074615 0.434 213.082489 1.536 214.090378 0.895 215.062027 0.191 215.098175 1.35 216.118774 0.868 217.077591 0.954 219.093201 0.162 220.077148 0.877 220.113525 0.572 221.072281 0.716 221.108002 0.169 222.08017 1.062 222.115936 0.155 223.123199 1.954 225.082443 0.261 225.13887 0.257 226.090225 0.183 226.102997 0.176 227.098129 4.266 228.106003 13.839 229.077484 0.225 230.097809 0.784 230.121429 0.395 233.072403 1.682 234.080246 0.282 235.087692 0.433 238.110275 0.156 241.097382 0.318 241.113876 0.385 242.116226 0.186 242.121582 0.638 243.09346 0.866 243.129456 7.097 245.145706 0.611 247.088074 0.397 248.095963 0.735 248.108093 0.252 251.118256 0.674 256.100739 0.202 258.11676 0.221 260.09549 0.304 260.119629 0.716 261.103638 1.37 261.140076 1.005 269.128845 0.192 270.140625 0.164 271.124512 8.47 271.158051 0.308 274.111511 1.607 275.115234 0.173 288.126678 0.244 288.132019 0.377 288.136414 0.304 288.151062 57.888 289.135132 19.812 328.181 0.396 334.155334 0.342 354.161102 13.939 371.187561 12.477 371.242249 0.381 372.172272 1.368 END IONS BEGIN IONS TITLE=CCMSLIB00010131831 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131831 SCANS=2107 55.054291 1.032 56.049507 2.154 67.017799 53.467999 67.054268 1.414 80.049316 1.291 82.065239 0.955 84.080734 80.603996 84.085785 1.448 94.065186 0.834 149.710403 1.595 149.718903 1.267 150.091385 100.0 160.05574 12.17 173.51857 1.072 173.522415 1.389 173.524612 1.297 173.526917 0.92 174.071686 2.687 177.082397 1.523 182.096634 0.96 187.064774 0.957 188.074356 2.355 189.082001 1.501 200.074097 1.262 201.082321 3.516 202.102844 2.973 203.062241 1.207 204.069458 1.402 208.099457 0.852 214.090363 1.169 215.098083 2.632 216.119705 0.862 217.077682 2.392 222.08017 2.662 223.123108 4.898 227.09845 1.434 228.106018 22.789 230.097488 1.192 230.121429 0.989 233.07251 1.178 235.087402 1.085 242.120758 1.217 243.094345 1.475 243.129166 16.584999 245.145706 1.531 248.096161 1.42 251.118469 1.346 261.103485 2.078 271.124634 15.333 271.158051 0.772 274.11084 1.689 288.151093 87.942001 289.135162 12.003 328.181 0.992 334.155273 0.856 354.161072 34.938 371.187561 31.271999 371.242249 0.955 372.172272 3.428 END IONS BEGIN IONS TITLE=CCMSLIB00010131832 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131832 SCANS=2108 55.054291 1.28 56.049507 2.673 67.017792 66.334 67.054268 1.755 80.049316 1.602 82.065239 1.184 84.080734 100.0 84.085785 1.797 94.065186 1.035 149.710403 1.979 150.091324 74.108002 160.05574 15.099 173.524612 1.609 173.526917 1.142 174.071686 3.334 177.082397 1.889 182.096634 1.191 187.064774 1.188 188.074356 2.921 189.082001 1.862 200.074097 1.566 201.082321 4.363 202.102844 3.688 203.062241 1.497 204.069458 1.739 208.099457 1.056 214.090363 1.45 215.098083 3.265 216.119705 1.069 217.077682 2.968 222.08017 3.303 223.123108 6.077 227.09845 1.779 228.106018 28.271999 230.097488 1.479 230.121429 1.227 233.07251 1.461 235.087402 1.346 242.120758 1.51 243.094345 1.829 243.129181 20.576 248.096161 1.762 251.118469 1.67 261.103485 2.578 271.124451 19.021999 271.158051 0.958 274.11084 2.095 288.151184 7.902 289.135223 14.891 END IONS BEGIN IONS TITLE=CCMSLIB00010131833 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131833 SCANS=2109 67.017929 2.613 84.080795 8.182 150.091492 100.0 173.51857 1.072 173.522781 1.186 243.128784 0.997 245.145706 1.531 271.124786 10.897 288.151245 87.942001 289.135162 10.727 334.155273 0.856 354.161255 34.938 371.18808 5.78 372.172424 3.428 END IONS BEGIN IONS TITLE=CCMSLIB00010131834 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131834 SCANS=2110 84.08062 1.736 149.718903 2.056 150.091293 100.0 173.522095 2.255 271.124939 3.558 288.150818 78.559998 289.13446 2.07 328.181 1.61 354.160797 42.673 371.187469 50.743 371.242249 1.55 372.172058 3.492 END IONS BEGIN IONS TITLE=CCMSLIB00010131835 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131835 SCANS=2111 55.054291 1.28 56.049507 2.673 67.017807 66.334 67.054268 1.755 80.049316 1.602 82.065239 1.184 84.080757 100.0 84.085785 1.797 94.065186 1.035 150.091339 74.108002 160.05571 15.099 173.526917 1.142 174.071686 3.334 177.082397 1.889 182.096634 1.191 187.064774 1.188 188.074356 2.921 189.082001 1.862 200.074097 1.566 201.082321 4.363 202.102844 3.688 203.062241 1.497 204.069458 1.739 208.099457 1.056 214.090363 1.45 215.098083 3.265 216.119705 1.069 217.077682 2.968 222.08017 3.303 223.123108 6.077 227.09845 1.779 228.106033 28.271999 230.097488 1.479 230.121429 1.227 233.07251 1.461 235.087402 1.346 242.120758 1.51 243.094345 1.829 243.129181 20.576 248.096161 1.762 251.118469 1.67 261.103485 2.578 271.124451 19.021999 271.158051 0.958 274.11084 2.095 288.151184 7.902 289.135193 14.891 END IONS BEGIN IONS TITLE=CCMSLIB00010131836 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131836 SCANS=2112 67.017929 2.613 84.080795 8.182 150.091476 100.0 173.522781 1.186 243.128784 0.997 245.145706 1.531 271.124786 10.897 288.151245 87.942001 289.135101 10.727 334.155273 0.856 354.161255 34.938 371.18808 5.78 372.172424 3.428 END IONS BEGIN IONS TITLE=CCMSLIB00010131837 PEPMASS=371.188 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=MCE-DRUG NAME=Branebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2c(C)c(C)[nH]3)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 INCHIAUX=VJPPLCNBDLZIFG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131837 SCANS=2113 84.08062 1.736 150.091293 100.0 173.522095 2.255 271.124939 3.558 288.150787 78.559998 289.13446 2.07 328.181 1.61 354.160797 42.673 371.187469 50.743 371.242249 1.55 372.172058 3.492 END IONS BEGIN IONS TITLE=CCMSLIB00010131838 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131838 SCANS=2114 41.038662 0.787 42.033897 1.575 49.020988 0.389 49.023647 0.446 53.013485 0.236 53.038582 0.182 54.033871 0.328 55.017845 40.714001 55.054214 3.217 56.049446 7.384 65.038559 3.915 67.041664 0.817 67.054085 1.207 68.049469 0.818 69.05732 0.302 77.038544 0.512 78.046333 0.312 80.049469 0.612 82.065018 2.191 84.044273 3.286 84.080566 66.737999 84.083076 0.693 84.086456 1.666 84.08934 1.507 84.092201 0.799 93.033501 0.933 95.049126 1.125 96.04451 0.304 96.080635 0.849 111.044037 0.818 115.054176 0.554 129.044739 0.583 129.057281 0.25 138.085693 0.562 138.091248 100.0 138.094009 0.228 138.097031 0.757 138.101501 0.672 141.069885 1.086 142.05275 0.267 149.701477 0.282 149.707413 0.198 149.710297 0.19 149.712082 0.338 149.71463 0.942 149.71701 1.6 149.71994 0.296 149.727188 0.37 149.73494 0.173 153.044617 0.298 154.040024 0.422 155.060379 0.725 156.068329 0.232 166.052582 0.356 169.063812 0.247 171.066681 0.41 173.51886 0.538 173.521881 0.627 173.524963 0.805 173.527344 0.199 181.05098 4.648 181.063507 0.195 183.079102 1.09 184.074554 3.008 188.049667 0.209 194.058884 0.797 196.075912 0.321 199.061539 0.32 204.081009 0.34 205.076416 0.297 208.076248 0.331 209.045898 1.123 210.077606 2.765 211.085464 1.16 214.065048 0.277 232.075623 0.21 233.071152 0.288 235.086853 1.259 260.08194 0.315 277.108551 0.963 287.09314 1.692 296.020294 0.29 304.119751 20.983 305.103821 0.241 379.020233 0.761 441.057434 1.532 441.203583 23.087999 END IONS BEGIN IONS TITLE=CCMSLIB00010131839 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131839 SCANS=2115 49.020988 0.582 49.023647 0.668 55.017635 10.417 55.053955 0.971 56.049259 4.124 67.053818 0.931 82.064819 1.763 84.044014 2.603 84.080421 100.0 84.086456 2.497 84.08934 2.259 84.092201 1.197 96.080421 0.691 138.091034 76.962997 138.102127 1.008 173.51886 0.806 173.521378 0.939 173.524414 1.206 183.078903 0.899 184.074707 0.893 209.045517 0.965 210.077515 1.948 211.085342 0.959 277.108276 0.743 287.093475 1.342 304.119934 31.441 379.019775 1.14 441.057434 2.295 441.203583 34.596001 END IONS BEGIN IONS TITLE=CCMSLIB00010131840 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131840 SCANS=2116 55.017639 10.417 55.053955 0.971 56.049282 4.124 67.053818 0.931 82.064819 1.763 84.044029 2.603 84.080437 100.0 84.086487 2.497 84.089317 2.259 84.092201 1.197 96.080719 0.664 138.091095 41.283001 173.521378 0.939 173.524841 0.852 183.078903 0.899 184.074707 0.893 209.045517 0.965 210.077515 1.948 211.085342 0.959 277.108276 0.743 287.093475 1.342 304.120026 16.875999 379.018921 0.682 END IONS BEGIN IONS TITLE=CCMSLIB00010131841 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131841 SCANS=2117 49.020988 1.683 49.023647 1.932 84.080338 8.403 138.090958 39.431999 173.519257 1.606 304.119965 8.382 441.057434 6.634 441.203613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131842 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131842 SCANS=2118 55.017632 5.216 56.049198 1.869 84.043991 2.757 84.080406 93.225998 84.086426 2.51 84.089363 2.224 96.080132 0.898 138.091019 100.0 138.102127 1.309 173.518585 1.047 173.524124 1.567 304.119873 40.852001 379.020294 1.481 441.201141 0.893 END IONS BEGIN IONS TITLE=CCMSLIB00010131843 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131843 SCANS=2119 55.017612 10.417 55.053955 0.971 56.049244 4.124 67.053818 0.931 82.064819 1.763 84.044029 2.603 84.080391 100.0 84.086487 2.497 84.089317 2.259 84.092201 1.197 96.080719 0.664 138.091019 41.283001 173.521378 0.939 183.078903 0.899 184.074707 0.893 209.045517 0.965 210.077515 1.948 211.085342 0.959 277.108276 0.743 287.093475 1.342 304.119873 16.875999 379.018921 0.682 END IONS BEGIN IONS TITLE=CCMSLIB00010131844 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131844 SCANS=2120 49.020988 1.683 49.023647 1.932 84.080338 8.403 138.090897 39.431999 173.519257 1.606 304.119629 8.382 441.057434 6.634 441.203339 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131845 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=XYFPWWZEPKGCCK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131845 SCANS=2121 55.017605 5.216 56.049198 1.869 84.043991 2.757 84.080368 93.225998 84.086426 2.51 84.089363 2.224 96.080132 0.898 138.090958 100.0 138.102127 1.309 173.524124 1.567 304.119751 40.852001 379.020294 1.481 441.201141 0.893 END IONS BEGIN IONS TITLE=CCMSLIB00010131846 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131846 SCANS=2122 42.033894 0.145 42.265877 0.027 45.26614 0.075 50.015175 0.316 51.023022 0.196 52.030846 0.061 53.038662 0.036 55.05426 0.031 61.007301 0.047 62.015076 0.039 63.022987 0.092 64.030762 0.02 65.038597 2.056 74.015129 1.096 75.02298 0.438 76.030785 0.828 77.038635 0.715 78.046494 2.62 83.999466 0.118 85.007271 0.402 86.015091 1.091 87.022949 0.297 89.038567 0.315 90.046394 0.226 91.054199 0.864 92.049515 0.193 93.033539 0.083 95.049202 0.58 98.015121 1.537 99.022964 0.578 100.030792 0.366 101.00222 0.112 101.038696 0.057 102.046524 4.855 102.050583 0.039 103.05426 0.08 104.049507 0.028 105.0448 0.099 105.069878 0.035 109.007301 0.202 110.015144 0.245 110.060074 0.038 111.022964 0.396 111.044098 0.993 113.038704 0.043 115.054176 0.966 116.049393 0.038 117.057274 0.561 117.069946 0.113 118.065094 1.512 119.049255 0.085 119.999489 1.368 120.044403 0.364 121.007309 1.942 121.028412 2.277 121.039673 0.245 122.01252 0.015 122.015144 0.987 123.022964 0.412 124.030807 0.27 125.038719 0.48 126.039597 0.028 126.041946 0.073 126.046532 8.909 126.052078 0.055 127.054291 1.916 127.056305 0.022 128.049423 0.044 129.044891 0.064 130.065125 0.401 131.060287 0.027 131.072952 0.196 132.080765 0.277 139.054352 0.029 140.061951 0.03 141.069839 0.957 142.065109 0.107 143.049408 0.043 143.072922 0.032 144.068222 0.025 145.06488 2.476 145.067429 0.038 149.038742 0.132 149.703583 0.027 149.710785 0.049 149.712891 0.051 149.716232 0.118 149.719238 0.057 149.724426 0.041 149.731934 0.02 150.041183 0.044 150.043991 0.029 150.046631 4.716 151.043106 0.023 151.045227 0.034 151.048401 0.092 151.054459 11.12 151.061447 0.025 152.021912 0.023 152.026108 0.035 152.032394 0.028 152.038773 0.036 152.045593 0.075 152.050583 0.157 152.052673 0.304 152.055359 0.767 152.059158 0.35 152.062103 100.0 152.064835 0.452 152.06926 0.656 152.071579 0.121 152.073746 0.137 152.077896 0.063 152.081924 0.053 152.089783 0.033 152.096176 0.035 152.10025 0.023 152.104401 0.023 152.116348 0.02 153.054184 0.021 153.058197 0.049 153.060318 0.056 153.062851 0.253 153.066757 0.317 153.069885 36.064999 153.07283 0.256 153.077011 0.16 153.079391 0.082 153.082916 0.034 154.07312 0.046 155.06044 1.209 157.07605 0.055 158.060196 0.023 158.083908 0.044 159.091705 1.883 160.075684 0.019 168.056793 0.048 169.061554 0.02 169.06488 2.65 173.521881 0.066 173.524597 0.093 173.52655 0.081 173.531403 0.058 179.060501 0.442 180.057159 0.031 180.080948 0.043 181.027512 0.054 181.042389 0.025 181.047546 0.027 181.050049 0.041 181.052856 0.059 181.055435 0.194 181.057541 0.071 181.061386 0.152 181.06488 31.006001 181.068771 0.686 181.072388 0.043 181.07431 0.209 181.077164 0.088 181.079498 0.03 181.082077 0.025 181.102722 0.056 182.068268 0.032 184.087036 0.032 185.071228 0.096 200.118317 1.981 226.077774 0.028 226.097916 0.296 300.102386 1.121 499.212463 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010131847 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131847 SCANS=2123 120.044281 1.066 121.028244 5.452 152.062271 0.535 153.069763 6.489 173.5242 1.248 173.526566 1.088 173.531403 0.774 181.027512 0.722 181.06488 100.0 181.102722 0.752 200.1185 2.004 226.098312 1.008 300.102509 15.008 499.212463 8.321 END IONS BEGIN IONS TITLE=CCMSLIB00010131848 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131848 SCANS=2124 120.044212 1.066 121.028168 3.034 152.062271 0.535 153.069778 6.489 173.524872 1.168 173.531403 0.774 181.027512 0.722 181.06485 100.0 200.118454 1.302 226.099213 0.607 END IONS BEGIN IONS TITLE=CCMSLIB00010131849 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131849 SCANS=2125 173.523315 9.202 173.526566 9.093 181.065811 7.679 300.1026 100.0 499.212463 69.514999 END IONS BEGIN IONS TITLE=CCMSLIB00010131850 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131850 SCANS=2126 120.044357 1.141 121.02829 6.398 153.069626 0.691 173.524353 1.465 181.027496 0.752 181.064896 100.0 181.102722 0.883 200.118515 2.352 226.097763 1.183 300.102448 17.612 END IONS BEGIN IONS TITLE=CCMSLIB00010131851 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131851 SCANS=2127 120.044212 1.066 121.028137 3.034 152.06218 0.503 153.069763 6.489 173.524872 1.168 181.027512 0.722 181.064835 100.0 200.118637 1.123 226.099213 0.607 END IONS BEGIN IONS TITLE=CCMSLIB00010131852 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131852 SCANS=2128 173.526566 9.093 181.065811 7.679 300.102478 100.0 499.212006 69.514999 END IONS BEGIN IONS TITLE=CCMSLIB00010131853 PEPMASS=499.213 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=MCE-DRUG NAME=Conivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131853 SCANS=2129 120.04435 1.141 121.028404 6.398 153.069626 0.691 173.52388 1.465 181.027496 0.752 181.064896 100.0 181.102722 0.883 200.118546 2.352 226.097687 1.183 300.102112 17.612 END IONS BEGIN IONS TITLE=CCMSLIB00010131854 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131854 SCANS=2130 41.026039 0.101 41.038509 0.677 42.03371 3.778 44.049335 0.868 46.968258 0.119 48.741711 0.222 50.015083 0.151 51.022907 2.933 52.030743 0.139 53.038483 1.334 54.033653 1.782 55.054012 8.088 55.058727 0.282 56.04924 8.682 57.98711 0.212 62.015007 2.763 63.022816 1.731 65.038422 0.79 66.046265 0.436 67.041451 1.318 67.053947 2.478 68.049149 8.487 68.979202 1.16 69.056938 3.046 69.069534 1.058 70.064888 0.261 72.98381 7.631 77.038383 0.925 78.046295 0.192 79.041496 0.153 79.053902 7.313 79.059532 0.227 80.049271 3.437 81.05706 1.579 81.069511 20.032 81.074966 0.547 81.077904 0.412 81.987053 1.686 82.064804 27.132 82.0672 0.156 82.070663 0.397 82.073456 0.561 83.085236 0.379 84.08046 0.56 84.95932 0.478 86.0149 0.105 87.022758 0.769 88.030602 4.471 91.053993 2.917 92.049278 0.348 92.979248 3.104 93.057159 2.291 93.069633 4.204 94.064972 5.451 95.048958 3.18 95.072746 3.707 96.044273 0.335 96.080467 1.915 96.983841 2.793 105.044464 0.314 105.987053 1.258 106.06498 0.127 107.072876 0.116 108.002762 1.231 108.080574 8.377 110.059906 0.141 110.091805 0.282 110.096191 51.481998 110.099663 0.629 110.10347 0.584 110.109688 0.527 110.113686 0.38 114.033676 0.266 116.979294 0.193 120.002747 0.24 120.020462 0.111 122.018265 0.183 122.99408 0.34 122.999458 63.0 123.003052 0.74 123.006111 0.213 128.10672 1.291 130.994919 0.135 132.002686 23.325001 132.004974 0.135 132.008575 0.158 142.971634 0.716 149.005447 0.802 149.713684 0.225 149.717545 0.381 149.719284 0.169 150.013321 3.868 154.971481 0.322 156.987259 0.332 158.00589 0.105 159.013611 0.335 160.034088 0.133 166.963379 0.185 166.971649 25.993 166.979965 0.154 168.987274 1.228 173.51564 0.271 173.521957 0.191 173.524918 0.282 173.533875 0.228 180.98735 1.404 184.982224 15.491 193.982574 2.351 194.953033 0.17 194.955948 0.6 194.95842 0.499 194.962509 1.078 194.966553 84.928001 194.975006 0.255 194.9776 4.07 194.999527 0.339 195.00293 0.296 195.007751 0.266 195.998459 0.117 211.993454 0.942 276.06131 0.385 320.993988 0.685 321.010925 0.629 321.08194 100.0 321.125916 0.216 321.152771 0.471 321.170868 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131855 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131855 SCANS=2131 41.038437 0.677 42.033657 3.778 44.049297 0.868 53.038338 1.091 54.033566 1.782 55.053963 8.088 55.058727 0.282 56.049198 8.682 65.038223 0.591 67.041267 0.526 67.053864 2.478 68.049103 8.487 69.056915 3.046 69.069496 1.058 70.064827 0.261 77.038261 0.573 79.053833 7.313 79.059532 0.227 80.049088 1.831 81.056969 1.338 81.069481 20.032 81.074966 0.547 81.077904 0.412 82.064735 27.132 82.070663 0.397 82.073456 0.561 83.085236 0.379 84.08046 0.56 84.95932 0.478 91.053848 2.917 93.069519 4.204 94.064774 1.226 95.048752 1.557 95.072578 3.707 96.080437 1.915 105.044312 0.314 108.002701 0.237 108.080414 4.277 110.096062 39.648998 110.103966 0.584 110.109688 0.527 110.113686 0.38 123.000092 0.359 128.10672 1.291 149.717133 0.381 150.013474 0.255 166.971619 1.82 168.987274 1.228 173.51564 0.271 173.525055 0.253 173.533875 0.228 180.98735 1.404 184.982254 1.667 193.982529 1.313 194.966537 48.655998 194.999527 0.339 195.007751 0.266 211.993454 0.942 276.06131 0.385 320.993988 0.685 321.010925 0.629 321.08194 100.0 321.125916 0.216 321.152771 0.471 321.170868 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131856 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131856 SCANS=2132 41.038437 1.391 42.033657 7.765 44.049297 1.784 53.038338 2.242 54.033566 3.663 55.053963 16.622999 55.058727 0.579 56.049198 17.844 65.038223 1.216 67.041267 1.081 67.053864 5.094 68.049103 17.441999 69.056915 6.261 69.069496 2.174 70.064827 0.536 77.038261 1.178 79.053833 15.029 79.059532 0.467 80.049088 3.763 81.056969 2.749 81.069481 41.169998 81.074966 1.125 81.077904 0.847 82.064735 55.763 82.070663 0.815 82.073456 1.154 83.085236 0.78 84.08046 1.15 84.95932 0.983 91.053848 5.995 93.069519 8.641 94.064774 2.521 95.048752 3.199 95.072578 7.619 96.080437 3.936 105.044312 0.646 108.002701 0.487 108.080414 8.791 110.096077 81.487999 110.103966 1.2 110.109688 1.083 110.113686 0.78 123.000092 0.738 128.10672 2.654 149.717133 0.783 150.013474 0.525 166.971619 3.74 168.987274 2.524 173.51564 0.557 173.525162 0.521 173.533875 0.468 180.98735 2.886 184.982254 3.426 193.982529 2.699 194.966537 100.0 194.999527 0.697 195.007751 0.547 211.993454 1.935 276.06131 0.791 321.083069 5.904 END IONS BEGIN IONS TITLE=CCMSLIB00010131857 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131857 SCANS=2133 82.06469 0.242 110.095863 2.802 173.524918 0.209 194.966736 0.689 320.993988 0.685 321.010925 0.629 321.081879 100.0 321.125916 0.216 321.152771 0.471 321.170868 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131858 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131858 SCANS=2134 41.038433 1.23 42.033649 7.765 44.049282 1.784 53.038342 2.134 54.033543 3.539 55.053951 16.339001 56.049187 17.393 65.038177 1.056 67.04126 1.081 67.053856 4.955 68.049088 16.559 69.056908 5.844 69.069527 1.876 70.064827 0.536 77.038246 1.178 79.053825 15.029 79.059532 0.467 80.049118 3.763 81.056969 2.749 81.069466 40.438 81.074944 1.125 81.077751 0.571 82.064728 55.763 82.070587 0.815 82.073456 1.126 83.085083 0.555 84.080482 0.986 84.95929 0.983 91.053841 5.995 93.069511 8.641 94.064751 2.521 95.048752 3.199 95.072556 7.619 96.080406 3.936 105.044312 0.646 108.002701 0.487 108.080391 8.146 110.096069 81.487999 110.103989 1.2 110.109703 0.955 110.113686 0.78 122.99987 0.738 128.106705 2.398 150.013275 0.525 166.971619 3.74 168.987259 2.227 173.525162 0.521 180.98732 2.886 184.982193 3.426 193.982391 2.699 194.966537 100.0 194.999527 0.697 195.007751 0.547 211.993408 1.935 276.061768 0.791 321.083008 5.904 END IONS BEGIN IONS TITLE=CCMSLIB00010131859 PEPMASS=321.082 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=MCE-DRUG NAME=Encenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 INCHIAUX=SSRDSYXGYPJKRR-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131859 SCANS=2135 82.06469 0.242 110.09584 2.802 194.96698 0.689 320.993988 0.685 321.010925 0.629 321.081848 100.0 321.152771 0.471 321.170868 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010131865 PEPMASS=447.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trilaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131865 SCANS=2141 42.033825 6.994 43.041649 0.732 44.049461 1.112 49.693855 1.623 49.696796 2.393 52.018116 0.529 54.033764 0.652 55.041592 1.795 56.049389 2.479 57.057224 0.44 58.065002 8.22 68.049347 0.479 70.064957 21.313999 71.072792 1.61 72.080566 1.759 78.033691 0.485 79.028839 0.482 80.049286 1.085 81.044624 0.456 82.052429 0.802 82.064926 0.451 83.060188 0.71 84.080788 0.49 85.075806 1.501 92.049248 0.751 93.044579 0.391 93.057121 0.481 94.064835 0.41 95.060257 0.417 95.085159 0.845 96.044189 0.511 97.075836 13.667 98.083603 1.437 99.091553 0.371 102.033752 0.266 104.049194 0.348 105.044556 0.772 106.03981 1.233 106.05246 0.495 106.065018 0.493 107.047684 0.555 107.060226 0.834 114.033562 0.449 118.052361 0.286 119.060234 1.009 120.055435 0.306 120.068092 0.51 121.075806 0.877 123.055084 1.567 130.039841 0.29 131.060135 0.43 132.055496 1.19 132.068146 0.325 133.063217 0.678 133.075775 1.509 134.071045 0.809 135.091568 1.356 136.099258 0.597 137.070755 0.444 141.044617 0.313 145.050858 0.395 146.058502 1.011 146.071075 0.713 147.066208 0.749 148.0867 3.331 149.07077 0.528 149.107132 1.422 149.715729 1.789 149.718552 0.635 156.055511 0.411 160.074066 0.292 161.094406 0.456 168.055466 1.194 169.050735 0.35 170.071121 0.75 173.082138 0.49 173.516373 0.481 173.518768 0.797 173.522278 0.915 173.525314 1.018 173.533234 0.52 174.089935 0.537 176.118118 3.199 180.055359 0.462 181.050781 0.697 182.058533 1.019 183.066376 1.139 191.128738 0.647 194.128555 2.474 195.06633 5.773 196.0616 0.956 196.074173 1.906 196.963425 0.694 197.082001 1.567 202.108673 0.4 203.128937 3.327 208.061768 0.536 209.069473 1.655 209.081985 0.378 210.07724 1.81 210.089706 0.472 211.097702 0.503 217.132065 1.096 222.077835 1.064 223.07251 0.532 223.085175 1.799 224.092972 2.23 225.064697 0.324 225.100922 0.599 234.077332 0.397 235.072495 0.374 236.080292 1.05 236.093079 0.343 237.088364 1.743 237.100784 0.288 238.095993 1.806 238.108582 1.268 239.103836 0.578 240.12851 1.078 249.08786 0.758 251.103775 4.454 252.088013 0.445 252.111359 0.429 253.09552 0.847 253.118988 0.651 254.14032 0.316 263.104004 0.393 264.111694 1.159 265.082428 0.818 265.119141 1.879 269.078247 0.717 277.083893 0.623 279.098877 2.682 280.106476 0.363 281.15094 5.829 283.093781 1.482 293.138 1.431 295.093903 0.749 297.109406 2.714 307.153809 0.294 308.125031 0.346 308.140717 0.372 308.161682 74.981003 310.176941 1.379 323.104309 0.53 323.148621 17.304001 335.171387 0.565 336.109955 0.628 336.156342 28.618999 354.166748 45.426998 376.187653 0.762 390.203247 0.609 447.260986 100.0 447.405365 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010131866 PEPMASS=447.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trilaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131866 SCANS=2142 42.033821 0.82 49.693855 1.623 49.696796 2.393 56.049355 1.881 58.064976 8.22 70.064896 17.629 71.072792 0.803 72.080551 1.759 84.080788 0.49 85.07576 0.719 95.085159 0.845 97.075806 13.667 98.083534 1.437 133.075607 0.738 134.070938 0.633 135.091705 0.726 148.086609 1.615 149.10704 0.831 173.516373 0.481 173.518768 0.797 173.525848 1.018 173.533234 0.52 176.118134 3.199 191.128738 0.647 194.128555 2.474 195.06604 0.917 196.963425 0.694 203.128922 3.327 210.076935 0.567 217.131989 0.791 222.078506 0.718 223.085281 0.738 224.092972 0.912 237.088577 1.066 239.103836 0.578 240.12851 1.078 249.087555 0.758 251.103714 4.454 253.118988 0.651 264.111786 1.159 265.082428 0.818 265.11908 1.879 269.078247 0.717 277.083893 0.623 279.098877 2.682 281.151001 5.829 283.093781 1.482 293.138031 1.431 295.093903 0.749 297.109406 2.714 308.161713 74.981003 310.176941 1.379 323.104309 0.53 323.148621 17.304001 335.171387 0.565 336.109955 0.628 336.156342 28.618999 354.166748 45.426998 376.187653 0.762 390.203247 0.609 447.260986 100.0 447.405365 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010131867 PEPMASS=447.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trilaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131867 SCANS=2143 42.033821 1.094 56.049355 2.509 58.064976 10.963 70.064896 23.511 71.072792 1.071 72.080551 2.346 84.080788 0.653 85.07576 0.958 95.085159 1.128 97.075806 18.226999 98.083534 1.916 133.075607 0.984 134.070938 0.844 135.091705 0.969 148.086609 2.154 149.10704 1.108 173.516373 0.642 173.525848 1.358 173.533234 0.693 176.118134 4.266 191.128738 0.863 194.128555 3.299 195.06604 1.222 196.963425 0.926 203.128922 4.437 210.076935 0.756 217.131989 1.055 222.078506 0.957 223.085281 0.984 224.092972 1.217 237.088577 1.421 239.103836 0.771 249.087555 1.011 251.103714 5.941 253.118988 0.869 264.111786 1.546 265.082428 1.091 265.11908 2.506 269.078247 0.956 277.083893 0.831 279.098877 3.577 281.151001 7.774 283.093781 1.976 293.138031 1.908 295.093903 0.998 297.109406 3.619 308.161713 100.0 310.176941 1.839 323.104309 0.707 323.148621 23.077 335.171387 0.754 336.109955 0.838 336.156342 38.167999 354.166748 60.584 376.187653 1.017 390.203247 0.812 447.260803 8.218 END IONS BEGIN IONS TITLE=CCMSLIB00010131868 PEPMASS=447.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trilaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131868 SCANS=2144 49.693855 1.623 49.696796 2.393 173.518768 0.797 240.12851 1.078 447.260986 100.0 447.405365 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010131869 PEPMASS=447.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trilaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131869 SCANS=2145 42.033806 1.094 56.049374 2.301 58.06498 10.123 70.064911 22.948 71.072701 1.071 72.080475 1.434 85.075661 0.818 95.085114 1.092 97.075813 17.563 98.083496 1.624 133.075409 0.882 134.070953 0.788 135.09169 0.969 148.086868 2.154 149.107071 1.108 173.525848 1.358 176.118057 3.741 191.129059 0.742 194.128586 3.299 195.066284 1.222 196.963745 0.762 203.128891 4.437 210.076935 0.756 217.131958 1.055 223.085281 0.984 224.09288 1.103 237.088974 1.421 239.103836 0.771 249.087433 0.972 251.103775 5.941 253.118988 0.869 264.11203 1.407 265.081512 1.091 265.118896 1.968 269.07782 0.956 277.083618 0.831 279.099091 3.577 281.150909 7.28 283.093384 1.8 293.138885 1.908 295.093872 0.998 297.109161 3.619 308.161743 100.0 310.177521 1.716 323.148743 22.073999 336.156403 38.167999 354.166809 58.696999 376.187531 1.017 447.260651 8.218 END IONS BEGIN IONS TITLE=CCMSLIB00010131870 PEPMASS=480.134 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=MCE-DRUG NAME=Avosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1NS(=O)(=O)c1ncc(C)cc1 INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131870 SCANS=2146 53.346153 1.146 53.349426 1.814 79.041512 4.491 80.049324 1.748 93.057091 2.143 94.064735 0.656 105.044579 15.8 106.052368 2.935 107.060043 0.776 108.044319 0.926 118.052391 4.354 119.060158 3.845 120.044289 2.72 121.039528 0.495 123.067673 5.063 131.060165 0.826 132.04422 0.353 132.055649 0.634 133.075653 0.954 134.047516 0.857 137.046997 0.492 144.055695 1.522 145.039505 0.364 146.047287 6.827 146.069656 0.598 147.055237 0.979 148.038849 0.725 148.050385 2.371 149.070526 0.564 149.70575 0.364 149.707993 0.368 149.71405 1.212 149.71637 1.47 149.724457 0.526 149.731277 0.288 158.071365 0.741 159.042435 2.247 160.050461 4.543 160.086914 1.351 161.034195 0.532 163.050308 0.518 171.05571 0.654 172.050446 1.67 173.045517 2.103 173.518753 0.696 173.523315 1.135 173.526062 0.737 173.529099 0.579 174.066208 1.015 175.03714 0.949 175.073959 9.125 177.066101 0.762 178.037308 0.548 186.089798 0.981 188.081772 6.178 189.077332 0.927 190.060715 0.863 193.060181 0.898 201.05513 0.505 201.076828 3.733 202.060852 2.203 208.086578 1.854 215.092728 2.068 216.076736 10.786 216.100143 0.828 217.072159 2.007 223.073715 1.008 224.081818 6.81 228.076675 0.751 235.098007 0.797 236.08168 2.276 238.097 1.016 247.097992 0.815 248.036087 0.961 248.0811 0.497 249.077103 4.155 250.084747 13.783 251.092636 1.331 252.076523 1.516 260.104553 1.096 263.092407 7.381 264.100159 2.018 265.073242 0.753 265.108276 1.066 266.079956 1.888 275.092621 14.032 276.100311 3.202 277.10733 1.79 278.079437 18.936001 278.105042 6.86 279.090027 0.592 279.123901 5.925 280.09552 1.601 281.103027 10.194 289.108795 2.587 290.116089 11.214 291.087341 2.672 292.094452 2.322 292.119659 2.425 293.103119 100.0 293.179321 0.628 294.074738 1.654 295.118591 3.11 305.102448 0.989 306.110962 1.132 307.118774 33.030998 309.097717 1.901 323.113312 3.924 324.121002 0.748 480.132843 78.129997 END IONS BEGIN IONS TITLE=CCMSLIB00010131871 PEPMASS=480.134 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=MCE-DRUG NAME=Avosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1NS(=O)(=O)c1ncc(C)cc1 INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131871 SCANS=2147 53.346153 1.146 53.349426 1.814 79.041512 4.491 80.049324 1.748 93.057083 2.143 94.064735 0.656 105.044579 15.8 106.052368 2.935 107.060043 0.776 108.044319 0.926 118.052391 4.354 119.060143 3.845 120.044289 2.72 121.039528 0.495 123.067673 5.063 131.060165 0.826 132.055649 0.634 133.075653 0.954 134.047516 0.857 144.055695 1.522 146.047287 6.827 146.069656 0.598 147.055237 0.979 148.038849 0.725 148.050385 2.371 149.070526 0.564 158.071365 0.741 159.042435 2.247 160.050461 4.543 160.086914 1.351 161.034195 0.532 163.050308 0.518 171.05571 0.654 172.050446 1.67 173.045517 2.103 173.518753 0.696 173.523224 1.135 173.529099 0.579 174.066208 1.015 175.03714 0.949 175.073959 9.125 177.066101 0.762 178.037308 0.548 186.089798 0.981 188.081772 6.178 189.077332 0.927 190.060715 0.863 193.060181 0.898 201.05513 0.505 201.076828 3.733 202.060852 2.203 208.086578 1.854 215.092728 2.068 216.076736 10.786 216.100143 0.828 217.072159 2.007 223.073715 1.008 224.081818 6.81 228.076675 0.751 235.098007 0.797 236.081619 2.276 238.097 1.016 247.097992 0.815 248.036087 0.961 248.0811 0.497 249.077103 4.155 250.084717 13.783 251.092636 1.331 252.076523 1.516 260.104553 1.096 263.092407 7.381 264.100159 2.018 265.073242 0.753 265.108276 1.066 266.079956 1.888 275.092621 14.032 276.100311 3.202 277.10733 1.79 278.079346 18.936001 278.105286 6.86 279.090027 0.592 279.123901 5.925 280.09552 1.601 281.103027 10.194 289.108795 2.587 290.116089 11.214 291.087341 2.672 292.09433 2.322 292.120331 1.997 293.103119 100.0 293.179321 0.628 294.074738 1.654 295.118591 3.11 305.102448 0.989 306.110962 1.132 307.118774 33.030998 309.097717 1.901 323.113312 3.924 324.121002 0.748 480.132843 78.129997 END IONS BEGIN IONS TITLE=CCMSLIB00010131872 PEPMASS=480.134 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=MCE-DRUG NAME=Avosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1NS(=O)(=O)c1ncc(C)cc1 INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131872 SCANS=2148 79.041512 4.491 80.049324 1.748 93.057083 2.143 94.064735 0.656 105.044579 15.8 106.052368 2.935 107.060043 0.776 108.044319 0.926 118.052391 4.354 119.060143 3.845 120.044289 2.72 121.039528 0.495 123.067673 5.063 131.060165 0.826 132.055649 0.634 133.075653 0.954 134.047516 0.857 144.055695 1.522 146.047287 6.827 146.069656 0.598 147.055237 0.979 148.038849 0.725 148.050385 2.371 149.070526 0.564 158.071365 0.741 159.042435 2.247 160.050461 4.543 160.086914 1.351 161.034195 0.532 163.050308 0.518 171.05571 0.654 172.050446 1.67 173.045517 2.103 173.518753 0.696 174.066208 1.015 175.03714 0.949 175.073959 9.125 177.066101 0.762 178.037308 0.548 186.089798 0.981 188.081772 6.178 189.077332 0.927 190.060715 0.863 193.060181 0.898 201.05513 0.505 201.076828 3.733 202.060852 2.203 208.086578 1.854 215.092728 2.068 216.076736 10.786 216.100143 0.828 217.072159 2.007 223.073715 1.008 224.081818 6.81 228.076675 0.751 235.098007 0.797 236.081619 2.276 238.097 1.016 247.097992 0.815 248.036087 0.961 248.0811 0.497 249.077103 4.155 250.084717 13.783 251.092636 1.331 252.076523 1.516 260.104553 1.096 263.092407 7.381 264.100159 2.018 265.073242 0.753 265.108276 1.066 266.079956 1.888 275.092621 14.032 276.100311 3.202 277.10733 1.79 278.079346 18.936001 278.105286 6.86 279.090027 0.592 279.123901 5.925 280.09552 1.601 281.103027 10.194 289.108795 2.587 290.116089 11.214 291.087341 2.672 292.09433 2.322 292.120331 1.997 293.103119 100.0 293.179321 0.628 294.074738 1.654 295.118591 3.11 305.102448 0.989 306.110962 1.132 307.118774 33.030998 309.097717 1.901 323.113312 3.924 END IONS BEGIN IONS TITLE=CCMSLIB00010131873 PEPMASS=480.134 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=MCE-DRUG NAME=Avosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1NS(=O)(=O)c1ncc(C)cc1 INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131873 SCANS=2149 53.34613 1.466 53.349438 2.321 173.523224 1.452 293.104675 0.721 480.132751 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131874 PEPMASS=480.134 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=MCE-DRUG NAME=Avosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1NS(=O)(=O)c1ncc(C)cc1 INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131874 SCANS=2150 53.346176 1.692 53.349415 2.237 173.529099 0.982 293.103088 1.482 324.121002 1.267 480.132935 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131875 PEPMASS=215.06 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=MCE-DRUG NAME=sulfaguanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) INCHIAUX=BRBKOPJOKNSWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131875 SCANS=2151 41.03867 0.332 42.033943 0.18 43.017933 0.308 43.029076 2.95 51.02298 0.929 52.018246 0.382 53.00222 0.229 53.038616 29.101999 54.010063 0.315 54.033867 1.523 55.017883 0.318 55.054253 0.237 56.049526 0.65 58.040005 1.393 60.051476 0.313 60.055534 51.087002 60.058907 1.284 60.062607 0.472 62.015129 0.132 63.022942 0.498 64.018219 0.19 65.026031 0.178 65.038551 93.416 65.041153 0.958 65.044601 0.536 66.033836 0.705 67.041664 0.211 68.049385 0.644 74.015091 0.229 80.044998 0.138 80.049446 65.550003 80.051628 0.866 82.06517 0.212 83.049179 0.187 90.033821 0.155 92.045044 0.213 92.049423 100.0 92.052269 1.643 92.055519 0.914 92.059662 0.601 92.062729 0.545 93.033508 0.301 93.057373 0.123 108.044373 79.216003 108.048218 0.752 108.051643 0.323 109.052223 0.158 110.06002 8.782 110.06218 0.131 111.044083 0.665 120.055542 0.671 122.001884 1.723 133.076126 0.209 149.713318 0.154 149.716278 0.322 155.981216 0.46 156.011429 76.195999 156.041092 0.576 173.038162 1.287 173.521423 0.258 215.059998 24.525999 END IONS BEGIN IONS TITLE=CCMSLIB00010131876 PEPMASS=215.06 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=MCE-DRUG NAME=sulfaguanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) INCHIAUX=BRBKOPJOKNSWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131876 SCANS=2152 43.029049 3.872 58.039932 0.44 60.051476 0.411 60.055534 67.046997 60.058907 1.684 60.062607 0.62 65.038437 46.464001 65.042343 0.773 65.044601 0.703 68.049263 0.541 80.049309 7.761 92.049316 70.202003 92.055695 1.199 92.059662 0.788 92.062729 0.716 108.044289 42.615002 108.051643 0.424 110.059952 10.104 120.055412 0.516 122.001869 2.261 155.981216 0.603 156.011429 100.0 156.041092 0.756 173.038162 1.689 173.521423 0.339 215.059998 32.188 END IONS BEGIN IONS TITLE=CCMSLIB00010131877 PEPMASS=215.06 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=MCE-DRUG NAME=sulfaguanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) INCHIAUX=BRBKOPJOKNSWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131877 SCANS=2153 43.029041 5.516 58.039932 0.627 60.055496 47.327999 60.059029 1.185 60.060757 0.717 65.038437 66.186996 65.042343 1.102 65.044601 1.002 65.04631 0.816 68.049355 0.595 80.049309 11.055 92.049316 100.0 92.055588 1.708 92.059776 1.123 92.062729 1.019 108.044281 60.702999 108.051605 0.581 110.059952 14.393 156.011215 1.056 173.521423 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010131878 PEPMASS=215.06 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=MCE-DRUG NAME=sulfaguanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) INCHIAUX=BRBKOPJOKNSWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131878 SCANS=2154 43.028992 1.49 60.051476 0.539 60.055435 79.653 60.059032 2.21 60.060833 1.644 60.062542 0.813 65.038422 1.475 68.049194 0.71 92.049278 53.720001 92.055626 0.985 92.059448 0.537 108.044258 54.359001 108.051682 0.557 110.059952 3.482 120.055412 0.676 122.00177 2.227 155.981339 0.633 156.011459 100.0 156.041122 0.645 173.038315 0.707 215.060379 3.154 END IONS BEGIN IONS TITLE=CCMSLIB00010131879 PEPMASS=215.06 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=MCE-DRUG NAME=sulfaguanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) INCHIAUX=BRBKOPJOKNSWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131879 SCANS=2155 43.029182 0.756 60.055645 67.046997 60.058617 1.08 60.062679 0.534 92.049515 9.071 92.056259 0.334 108.044388 12.716 110.059944 0.922 122.001945 2.261 155.98111 0.603 156.011414 100.0 156.041061 0.756 173.038116 1.689 215.059967 32.188 END IONS BEGIN IONS TITLE=CCMSLIB00010131880 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131880 SCANS=2156 43.017986 0.186 50.01519 0.924 51.022984 22.301001 52.018257 0.063 52.030891 0.341 53.038654 0.528 54.033863 0.235 57.773201 0.116 57.934856 0.051 58.025124 0.184 59.930271 0.062 63.022953 0.144 74.76899 0.055 75.02285 0.386 75.274048 0.059 76.018135 0.115 77.038567 4.486 78.033852 4.381 79.041695 6.937 79.04628 0.08 79.053223 0.084 80.038589 0.218 80.049461 33.362 80.054031 0.585 80.058105 0.355 80.060524 0.269 80.06369 0.138 82.268913 0.191 82.275208 0.209 89.038574 0.566 90.046402 0.623 95.049133 2.375 96.04438 3.666 102.033852 0.366 102.046417 0.202 102.914711 0.053 103.054237 0.411 104.044151 0.113 104.047127 0.106 104.049477 51.685001 104.053543 0.547 104.055824 0.087 104.91021 0.086 105.044746 0.364 105.057365 0.567 106.028801 3.096 106.037247 0.112 111.031624 0.946 116.049591 1.714 117.057396 6.806 117.065117 0.098 127.05426 0.095 128.0495 0.134 129.057358 0.814 130.065247 0.709 132.044601 0.965 133.052399 0.962 134.060165 1.012 139.054276 0.085 144.044281 0.082 145.064835 0.048 149.715866 0.308 149.718079 0.152 153.057373 0.172 154.065521 0.086 155.060349 0.238 156.068176 0.45 163.054291 0.052 166.065262 0.13 169.02623 0.08 169.064957 0.077 172.914047 0.161 173.51915 0.101 173.522751 0.186 173.525436 0.183 173.526733 0.053 175.05452 0.107 176.030884 0.285 176.049545 0.085 176.062256 0.258 177.038712 0.072 177.05751 0.15 177.070084 0.262 178.047485 0.125 178.065338 0.185 178.078003 0.188 179.073257 0.087 180.080917 0.147 181.044968 0.069 182.06041 0.15 184.055832 0.082 185.045013 0.516 185.063736 0.074 188.049805 0.056 189.057434 0.07 190.047012 0.121 190.06517 0.211 190.924744 0.24 191.073135 0.439 193.064972 0.148 194.041138 0.108 194.060272 0.114 196.037094 3.25 196.055756 0.052 197.044891 0.183 198.052856 1.771 200.049896 0.075 201.057465 0.403 202.046494 0.18 202.065308 0.969 203.054352 0.303 203.060684 0.095 203.073166 1.299 204.037247 0.051 204.081024 4.787 205.045044 0.347 205.076324 0.148 205.088913 1.875 206.040298 0.13 206.08432 0.199 207.048111 0.09 207.06076 0.1 208.055984 0.136 209.064041 0.11 210.034042 0.053 211.059906 0.152 212.04985 0.261 213.057556 0.119 214.047791 1.832 214.065399 0.311 215.073303 0.983 216.068558 0.18 216.080994 0.445 217.076416 0.211 218.060455 0.053 218.084457 0.202 219.048294 0.06 220.056229 0.085 220.076019 0.076 221.063782 0.078 222.053055 5.41 222.071732 0.193 223.035843 0.09 223.060547 0.269 224.04361 0.065 225.045258 0.049 225.051376 0.158 226.046539 0.108 226.052917 0.084 227.060776 1.039 227.067169 0.183 228.068542 0.616 229.032364 0.063 229.035309 0.117 229.076385 1.992 230.040451 0.954 230.084229 8.774 231.036011 0.067 231.049149 3.725 231.070572 0.062 231.0746 0.134 231.078384 0.367 231.081192 0.274 231.09201 54.167 231.10289 0.225 231.105545 0.385 231.109787 0.138 232.043396 0.116 232.047424 0.13 232.056229 3.839 232.080048 0.378 232.08226 0.169 232.085876 0.474 232.088943 0.354 232.092606 0.058 232.099762 78.184998 232.110504 0.448 232.113449 0.457 232.117538 0.153 232.121338 0.116 232.132828 0.058 232.153885 0.174 233.05127 0.332 233.057541 0.087 233.060715 0.084 233.063873 3.492 233.069244 0.055 233.083984 0.068 234.02803 0.071 234.052826 0.984 234.059204 0.404 234.071808 1.636 235.033325 0.113 235.060715 5.287 235.066345 0.21 235.079407 0.445 236.043594 0.28 236.074799 0.51 237.038818 0.093 237.045181 0.292 238.046478 0.165 238.052948 0.879 238.059158 0.08 239.054398 0.31 239.060822 0.835 240.062347 0.537 240.068573 2.734 241.07637 1.47 242.084183 1.606 245.057526 0.057 246.052811 0.124 247.060547 0.214 247.068527 0.256 248.068451 0.517 249.082504 0.375 250.018051 0.08 250.048019 2.478 250.0784 0.081 250.090378 0.181 250.928238 0.171 252.062195 0.458 253.070099 1.37 254.078018 3.189 254.108856 0.103 257.057709 0.127 259.060577 0.367 259.066864 0.291 259.087219 0.319 260.068176 0.123 260.074066 0.755 260.095551 0.158 261.082336 2.01 264.062378 0.247 266.065399 0.065 267.072845 0.195 271.060699 0.097 271.066589 0.17 272.068573 4.122 273.063904 0.127 273.076141 0.402 274.071228 0.096 274.08429 5.391 274.119873 0.086 277.097412 0.754 278.06546 0.264 279.073242 1.599 279.093109 0.618 280.081238 6.425 281.088989 7.342 283.060883 0.332 284.068665 1.065 285.063507 0.098 285.076477 5.147 286.033569 0.09 286.071777 5.074 287.079742 0.236 291.073486 0.283 297.06369 0.256 297.083893 0.103 298.071625 0.349 299.059418 0.143 299.063965 0.085 299.071259 0.169 299.079468 19.375999 299.095734 0.127 299.099243 0.296 300.05777 0.171 300.061951 0.053 300.066681 0.154 300.071289 0.11 300.087189 23.868999 300.103149 0.113 300.106995 0.151 301.069336 0.072 301.07431 0.199 301.078552 0.155 301.09491 30.847 301.110931 0.171 301.11499 0.231 301.120819 0.069 301.134033 0.096 302.078735 0.106 309.082489 0.156 310.071625 0.362 311.079437 0.997 312.088745 0.118 328.082489 0.193 328.970062 0.233 328.998383 0.731 329.016418 0.661 329.089966 100.0 329.163483 0.416 329.182892 0.686 329.208588 0.253 329.234589 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010131881 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131881 SCANS=2157 43.017986 0.186 50.01532 0.18 51.023075 0.721 52.030891 0.341 53.038677 0.528 78.033882 4.381 79.041695 6.937 79.04628 0.08 79.053223 0.084 80.038589 0.218 80.049461 33.362 80.054031 0.585 80.058105 0.355 80.060524 0.269 80.06369 0.138 82.268913 0.191 82.275208 0.209 89.038651 0.236 95.04908 0.143 96.044449 0.963 104.049568 10.53 105.057396 0.567 106.028801 3.096 106.037247 0.112 111.031624 0.946 116.049637 1.714 117.057434 6.806 117.065117 0.098 129.057678 0.161 130.065338 0.709 132.044601 0.965 133.052399 0.962 134.060196 1.012 144.044281 0.082 149.713806 0.168 153.05751 0.139 154.06572 0.086 155.059982 0.119 156.06813 0.45 172.914047 0.161 173.51915 0.101 173.521759 0.186 176.031143 0.131 178.047485 0.125 178.078064 0.188 182.06041 0.15 185.045105 0.516 190.047012 0.121 190.924744 0.24 191.073303 0.387 194.040833 0.108 196.037216 3.25 197.04509 0.183 198.052933 1.771 202.046677 0.18 203.05455 0.303 204.081284 2.323 205.08902 1.875 206.08461 0.199 211.059906 0.152 214.047867 1.832 215.073517 0.983 216.080887 0.163 217.076645 0.211 218.084457 0.202 222.053085 5.41 223.060547 0.269 227.0672 0.183 229.035309 0.117 229.07724 0.29 230.084396 0.868 231.049683 0.766 231.092194 9.438 232.047424 0.13 232.058121 0.171 232.079803 0.378 232.100037 25.280001 232.153885 0.174 233.060715 0.084 234.052841 0.617 234.073227 0.308 235.033325 0.113 235.060928 3.271 240.063583 0.156 241.07637 0.461 242.08429 1.606 247.068527 0.256 248.068802 0.211 250.018051 0.08 250.048019 2.478 250.0784 0.081 250.928238 0.171 253.070251 1.37 254.078125 3.189 254.108856 0.103 257.05777 0.127 259.06073 0.367 259.088104 0.184 260.07312 0.755 260.095551 0.158 261.082245 2.01 264.062714 0.247 267.072845 0.195 271.066589 0.17 272.068909 0.682 273.075562 0.402 274.084351 5.391 274.119873 0.086 279.073395 0.643 280.08136 6.425 281.089203 7.342 283.060883 0.191 284.068848 1.065 285.076599 5.147 286.033569 0.09 286.072021 5.074 287.08017 0.236 291.073578 0.283 299.079987 5.376 300.05777 0.171 300.087646 10.301 301.095306 13.863 301.134033 0.096 302.078674 0.095 309.082489 0.156 310.071869 0.353 311.07962 0.997 312.088745 0.118 328.082489 0.193 328.970062 0.233 328.998383 0.731 329.016418 0.661 329.089966 100.0 329.163483 0.416 329.182892 0.686 329.208588 0.253 329.234589 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010131882 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131882 SCANS=2158 43.017986 0.559 50.01532 0.539 51.023075 2.162 52.030891 1.022 53.038677 1.583 78.033882 13.131 79.041702 20.792999 79.04628 0.24 79.053223 0.252 80.038589 0.652 80.049515 100.0 80.054031 1.755 80.058105 1.064 80.060524 0.807 80.06369 0.413 89.038651 0.706 95.04908 0.429 96.044449 2.887 104.049576 31.563 105.057396 1.7 106.028847 9.281 106.037247 0.334 111.031624 2.837 116.049637 5.137 117.057434 20.4 117.065117 0.292 129.057678 0.481 130.065338 2.126 132.044601 2.893 133.052399 2.884 134.060196 3.034 144.044281 0.246 153.05751 0.416 154.06572 0.257 155.059982 0.355 156.06813 1.348 172.9142 0.258 173.51915 0.303 173.521576 0.558 176.031143 0.392 178.047485 0.374 178.078064 0.563 182.06041 0.448 185.045105 1.548 190.047012 0.362 191.073303 1.161 194.040833 0.324 196.037216 9.742 197.04509 0.549 198.052933 5.308 202.046677 0.539 203.05455 0.908 204.081284 6.963 205.08902 5.621 206.08461 0.596 211.059906 0.454 214.047867 5.492 215.073517 2.947 216.080887 0.489 217.076645 0.633 218.084457 0.606 222.053085 16.216999 223.060547 0.805 227.0672 0.547 229.035309 0.35 229.07724 0.869 230.084396 2.601 231.049683 2.295 231.092194 28.289 232.047424 0.39 232.058121 0.513 232.079803 1.132 232.100037 75.776001 232.153885 0.522 233.060715 0.25 234.052841 1.851 234.073227 0.923 235.033325 0.337 235.060928 9.805 240.063583 0.468 241.07637 1.382 242.08429 4.815 247.068527 0.768 248.068802 0.633 250.018051 0.24 250.047974 7.427 250.0784 0.243 253.070251 4.106 254.078125 9.558 254.108856 0.308 257.05777 0.38 259.06073 1.1 259.088104 0.55 260.07312 2.262 260.095551 0.472 261.082245 6.026 264.062714 0.74 267.072845 0.583 271.066589 0.508 272.068909 2.043 273.075562 1.205 274.084381 16.159 274.119873 0.259 279.073395 1.927 280.08136 19.257999 281.089233 22.006001 283.060883 0.572 284.068848 3.193 285.076599 15.427 286.033569 0.27 286.072021 15.21 287.08017 0.708 291.073578 0.848 299.079987 16.114 300.05777 0.514 300.087616 30.877001 301.095337 41.553001 302.078674 0.284 310.071869 1.058 311.07962 2.988 312.088745 0.354 328.082336 0.533 329.09024 1.127 END IONS BEGIN IONS TITLE=CCMSLIB00010131883 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131883 SCANS=2159 80.04911 3.54 82.268913 0.191 82.275208 0.209 104.049019 0.185 106.028175 0.165 149.713806 0.168 172.913971 0.161 190.924744 0.24 232.099579 0.133 250.048187 0.773 250.928238 0.171 281.089142 0.13 301.095306 9.868 309.082489 0.156 328.082611 0.193 328.970062 0.233 328.998383 0.731 329.016418 0.661 329.089966 100.0 329.163483 0.416 329.182892 0.686 329.208588 0.253 329.234589 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010131884 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131884 SCANS=2160 79.041267 6.115 80.04908 40.536999 106.028419 5.901 173.522003 8.091 232.099564 27.294001 274.083649 5.527 281.088837 27.806999 285.076172 8.195 300.088776 10.651 301.095093 100.0 301.134033 5.309 329.0896 20.591999 END IONS BEGIN IONS TITLE=CCMSLIB00010131885 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131885 SCANS=2161 43.018005 0.414 50.015427 0.376 51.023125 2.2 52.030945 1.04 53.038746 1.371 78.033958 13.286 79.041786 20.391001 80.038589 0.664 80.049599 100.0 80.058479 0.493 80.060623 0.822 80.063744 0.333 89.038719 0.56 95.049141 0.382 96.044525 2.695 104.049675 31.021 105.05748 1.688 106.028984 9.142 111.031708 2.754 116.049728 5.228 117.057556 20.76 129.057632 0.42 130.06543 2.163 132.044708 2.944 133.05249 2.935 134.060303 3.088 155.060104 0.344 156.068207 1.358 176.031296 0.337 178.047485 0.381 178.07811 0.488 182.060287 0.402 185.045258 1.575 190.047455 0.368 191.073563 1.151 196.037415 9.042 197.04538 0.492 198.053131 5.339 202.046844 0.466 203.054886 0.924 204.081482 7.085 205.089279 4.947 206.084671 0.606 214.048035 5.589 215.073761 2.974 217.076767 0.644 218.084503 0.571 222.053268 16.503 223.060669 0.819 227.067368 0.557 229.035187 0.356 229.077698 0.884 230.08461 2.556 231.049896 2.336 231.092438 28.788 232.047424 0.397 232.058121 0.522 232.079803 1.152 232.10025 76.761002 234.052963 1.548 234.073151 0.94 235.033371 0.343 235.061234 9.978 240.062653 0.352 241.076477 1.191 242.084549 4.727 247.069214 0.501 248.069717 0.613 250.048233 7.558 253.070526 3.976 254.078339 9.727 259.060608 1.12 259.088379 0.56 260.073364 2.233 260.095703 0.416 261.08252 6.133 264.062897 0.753 267.073242 0.594 271.067078 0.517 272.069275 2.08 273.075745 1.226 274.084717 16.444 279.073578 1.961 280.081604 19.598 281.089569 22.393999 283.060944 0.582 284.069214 3.249 285.076904 15.7 286.072327 15.478 287.080627 0.675 291.073944 0.863 299.080231 16.398001 300.05777 0.523 300.087891 31.422001 301.095642 42.286999 310.072815 0.84 311.079926 3.041 312.088684 0.36 328.082581 0.542 329.090668 1.146 END IONS BEGIN IONS TITLE=CCMSLIB00010131886 PEPMASS=329.09 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=MCE-DRUG NAME=PFK-158 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(/C=C/c1nc2c(ccc(C(F)(F)F)c2)cc1)c1ccncc1 INCHI=InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+ INCHIAUX=IAJOMYABKVAZCN-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131886 SCANS=2162 80.04911 3.54 82.268913 0.191 82.275208 0.209 104.049019 0.185 106.028175 0.165 149.713806 0.168 172.913971 0.161 190.924744 0.24 232.099579 0.133 250.048187 0.773 250.928238 0.171 281.089142 0.13 301.095306 9.868 309.082489 0.156 328.082611 0.193 328.970062 0.233 328.998383 0.731 329.016418 0.661 329.089966 100.0 329.163483 0.416 329.182892 0.686 329.208588 0.253 329.234589 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010131887 PEPMASS=360.103 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=MCE-DRUG NAME=SGX-523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131887 SCANS=2163 40.00425 0.117 40.005814 0.18 40.010044 1.356 40.012157 2.334 40.258072 0.128 42.033886 0.904 50.015148 1.323 51.022976 0.653 52.018215 0.224 52.030807 0.327 53.026085 0.125 53.038605 0.203 54.033848 0.463 54.046444 0.1 55.017879 0.096 62.015121 0.478 63.02293 3.72 64.018196 0.301 64.030754 0.377 65.038574 0.313 66.021271 0.066 66.033936 0.149 66.046402 0.155 67.029037 0.385 67.041611 0.178 68.979279 2.365 69.044662 0.467 69.974556 0.321 74.015091 0.699 75.022919 1.126 76.018166 0.454 76.030739 1.863 77.038574 0.239 78.033821 0.298 78.04641 1.776 79.029015 1.261 79.041664 0.228 79.054192 0.092 80.036858 0.202 81.033432 0.067 81.044678 0.452 82.052528 0.343 87.022926 0.168 88.01825 0.071 88.030777 0.089 89.038567 10.77 89.041168 0.143 90.021461 0.189 90.028748 0.25 90.033821 0.546 90.046402 4.078 91.02906 0.238 91.041626 0.35 91.054214 0.196 92.0495 0.247 92.979393 0.121 93.044708 0.331 94.040291 0.239 95.049103 0.979 95.990211 5.583 96.044395 0.299 96.055626 0.421 101.038574 0.174 101.119545 0.566 102.034004 0.208 102.046402 5.908 102.048531 0.087 103.02903 0.341 103.041634 0.912 104.036957 0.215 105.044708 0.69 105.057312 0.377 106.039932 0.403 106.052605 0.427 107.047829 0.187 107.060364 0.272 108.055626 2.131 109.050865 0.142 113.016762 0.248 113.038666 0.221 114.033859 0.291 115.041664 0.087 116.0495 5.488 116.052101 0.081 117.032051 0.167 117.045311 0.478 117.057304 17.247999 117.059624 0.254 117.06218 0.2 117.065491 0.224 118.040054 0.336 118.052544 1.385 119.048706 0.662 119.06041 6.47 119.068909 0.117 120.044159 0.328 120.055664 0.858 121.039726 0.099 121.050934 0.275 122.058823 0.389 125.016724 0.25 125.038651 0.069 126.046394 0.129 127.041603 0.073 128.049515 6.628 129.044754 0.394 129.051697 0.095 129.057343 30.003 129.066376 0.379 129.080048 0.212 130.040039 2.595 130.065155 0.774 131.047821 0.932 131.060287 0.622 132.04335 1.121 132.055695 3.131 132.067368 0.113 133.010681 0.389 133.051132 0.272 134.005936 0.319 134.060074 12.333 134.062424 0.15 134.065979 0.073 134.071167 0.879 137.038651 0.172 138.012085 0.143 138.033936 0.096 139.054352 0.632 140.049576 0.345 142.05275 1.358 142.065399 0.195 143.047882 0.151 143.060501 3.099 143.072876 0.179 144.043854 0.494 144.055725 6.568 144.068222 0.672 145.051041 0.998 145.063583 3.563 145.077057 0.148 146.059402 1.359 146.071716 0.557 147.06665 0.649 148.021652 0.953 149.713837 0.112 149.716614 0.206 149.718597 0.087 151.021255 1.115 152.016449 0.211 153.023224 0.262 154.052689 0.206 154.065277 1.151 155.060501 3.43 156.056015 0.166 157.050964 0.563 157.063782 0.114 157.076614 0.112 158.059052 0.271 159.014053 0.288 159.05481 0.186 159.06662 19.355 159.07843 0.259 159.990387 0.447 159.996613 0.256 160.009247 0.099 160.011658 0.077 160.013779 0.252 160.021637 66.345001 160.025681 0.069 160.029434 0.264 160.031662 0.114 160.04657 0.546 160.052643 0.514 160.061478 0.234 160.073334 0.213 160.998154 0.251 161.016953 0.318 161.02948 40.348999 161.037476 0.132 161.046692 6.103 161.061325 0.333 161.0793 0.134 162.012238 0.205 162.037308 0.84 164.028076 0.131 164.049606 0.61 165.044861 0.121 165.05751 0.058 166.052963 0.066 166.065369 2.112 167.060547 0.113 167.073395 0.505 168.068512 1.166 169.063721 1.425 169.076843 0.155 170.071579 1.53 171.05365 0.169 171.066986 0.824 172.021927 1.234 172.061844 1.041 172.075378 0.339 173.02977 5.324 173.069931 0.783 173.524445 0.213 173.526489 0.201 174.023438 0.167 174.037811 0.373 174.077728 0.429 175.032822 6.137 175.085541 0.436 176.029358 0.158 177.040619 0.137 179.060471 0.175 181.076431 1.042 182.070389 0.147 184.061356 0.164 185.01712 1.991 185.057526 0.359 186.024963 1.808 187.032745 6.613 187.047455 0.143 189.023666 0.285 191.040695 0.121 191.060791 0.258 192.068542 2.373 193.076416 0.827 194.071747 0.897 195.080154 0.212 197.029709 0.151 198.037735 1.787 199.03299 0.195 199.07312 0.788 200.028107 0.902 200.080582 1.384 201.036041 1.655 202.043625 2.042 203.027588 0.231 204.047211 0.314 204.067841 0.12 205.076157 0.192 206.049957 0.137 206.071777 0.32 207.079956 0.143 211.033066 1.324 212.027344 0.221 218.049957 0.157 221.082748 0.301 223.032715 0.24 224.040985 0.969 225.048676 0.923 226.043671 0.362 230.073059 0.192 231.044922 0.749 231.078766 0.177 232.087509 0.241 233.060669 0.345 233.083755 0.314 235.033005 0.235 236.028198 0.21 237.048248 0.395 238.043884 0.456 244.087509 0.241 250.043793 0.2 253.055023 0.748 256.087097 0.117 257.082916 0.182 258.090576 0.183 260.093536 0.224 262.042908 0.206 263.037903 0.462 263.040558 0.542 265.054688 0.298 271.099548 0.231 273.114288 0.257 274.10675 0.164 276.059296 0.297 278.050507 0.144 287.104706 0.237 288.059479 0.227 289.053253 0.155 289.057404 0.116 292.065247 0.229 298.109222 0.209 301.120514 0.822 303.070404 0.195 316.066132 0.186 318.070251 0.218 328.131714 0.448 330.080627 0.122 359.965424 0.22 359.99762 0.697 360.018127 0.596 360.102417 100.0 360.186188 0.514 360.208527 0.717 360.23822 0.284 END IONS BEGIN IONS TITLE=CCMSLIB00010131888 PEPMASS=360.103 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=MCE-DRUG NAME=SGX-523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131888 SCANS=2164 40.00425 0.117 40.006268 0.18 40.010044 1.356 40.012157 2.334 40.258072 0.128 42.033878 0.904 52.018188 0.174 53.026085 0.125 54.033817 0.335 64.018234 0.137 65.038483 0.193 66.033936 0.149 67.029007 0.385 67.041611 0.178 68.979279 2.365 69.044662 0.467 69.974556 0.321 78.033813 0.231 78.046516 0.152 79.029007 1.261 80.036858 0.202 81.044647 0.452 82.052528 0.343 89.038689 0.47 90.021553 0.189 90.028748 0.25 91.041603 0.35 92.049538 0.247 93.044708 0.331 94.039993 0.239 95.048767 0.158 95.990211 5.583 96.055626 0.421 101.119545 0.566 102.034103 0.208 102.046417 0.897 103.028824 0.144 104.036957 0.215 105.04467 0.69 105.057312 0.377 106.039932 0.403 106.052605 0.427 107.047829 0.187 107.060364 0.272 108.055626 2.131 113.016762 0.248 116.049568 2.206 117.031998 0.167 117.042931 0.201 117.046417 0.271 117.05732 16.198999 117.065491 0.224 118.040169 0.336 118.052536 1.385 119.048241 0.662 119.06041 6.47 119.068909 0.117 120.044106 0.328 120.055664 0.858 121.050934 0.275 122.058823 0.389 125.016724 0.25 128.049515 6.628 129.057343 30.003 129.066376 0.379 129.080048 0.212 130.040039 2.595 130.065125 0.774 131.047821 0.932 131.060257 0.622 132.04335 1.121 132.055725 3.131 132.067368 0.113 133.010605 0.328 133.051132 0.272 134.060074 12.333 134.071167 0.879 138.012085 0.143 139.054443 0.632 140.049683 0.345 142.05275 1.358 142.065399 0.195 143.047882 0.151 143.060501 3.099 143.072876 0.179 144.043854 0.494 144.055725 6.568 144.068222 0.672 145.051041 0.998 145.063583 3.563 145.077057 0.148 146.059341 1.359 146.071716 0.557 147.06665 0.649 148.021652 0.953 151.021255 1.115 152.016403 0.211 153.023224 0.262 154.052689 0.206 154.065277 1.151 155.060501 3.43 156.056015 0.166 157.050964 0.563 157.063782 0.114 157.076614 0.112 158.059128 0.271 159.014984 0.154 159.06665 19.355 159.07843 0.259 159.990387 0.447 159.996613 0.256 160.021698 66.345001 160.04657 0.546 160.052643 0.514 160.061478 0.234 160.073334 0.213 160.998154 0.251 161.029526 40.348999 161.046677 6.103 161.061325 0.333 161.0793 0.134 162.012314 0.205 162.037277 0.84 164.028076 0.131 166.065399 2.112 167.073502 0.505 168.068542 1.166 169.063721 1.425 169.076843 0.155 170.071625 1.53 171.05365 0.169 171.066986 0.824 172.021927 1.234 172.061844 1.041 172.075378 0.339 173.02977 5.324 173.069931 0.783 173.524445 0.213 173.526489 0.201 174.023438 0.167 174.037811 0.373 174.077728 0.429 175.032822 6.137 175.085541 0.436 176.029358 0.158 177.040619 0.137 179.060471 0.175 181.076431 1.042 182.070389 0.147 184.061356 0.164 185.01712 1.991 185.057526 0.359 186.024963 1.808 187.032745 6.613 187.047455 0.143 189.023666 0.285 191.040695 0.121 191.060791 0.258 192.068542 2.373 193.076416 0.827 194.071747 0.897 195.080154 0.212 197.029709 0.151 198.037735 1.787 199.03299 0.195 199.07312 0.788 200.028107 0.902 200.080582 1.384 201.036041 1.655 202.043625 2.042 203.027588 0.231 204.047211 0.314 204.067841 0.12 205.076157 0.192 206.049957 0.137 206.071777 0.32 207.079956 0.143 211.033066 1.324 212.027344 0.221 218.049957 0.157 221.082748 0.301 223.032715 0.24 224.040985 0.969 225.048676 0.923 226.043671 0.362 230.073059 0.192 231.044922 0.749 231.078766 0.177 232.087509 0.241 233.060669 0.345 233.083755 0.314 235.033005 0.235 236.028198 0.21 237.048248 0.395 238.043884 0.456 244.087509 0.241 250.043793 0.2 253.055023 0.748 256.087097 0.117 257.082916 0.182 258.090576 0.183 260.093536 0.224 262.042908 0.206 263.037903 0.462 263.040558 0.542 265.054688 0.298 271.099548 0.231 273.114288 0.257 274.10675 0.164 276.059296 0.297 278.050507 0.144 287.104706 0.237 288.059479 0.227 289.053253 0.155 289.057404 0.116 292.065247 0.229 298.109222 0.209 301.120514 0.822 303.070404 0.195 316.066132 0.186 318.070251 0.218 328.131714 0.448 330.080627 0.122 359.965424 0.22 359.99762 0.697 360.018127 0.596 360.102417 100.0 360.186188 0.514 360.208527 0.717 360.23822 0.284 END IONS BEGIN IONS TITLE=CCMSLIB00010131889 PEPMASS=360.103 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=MCE-DRUG NAME=SGX-523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131889 SCANS=2165 40.00425 0.177 40.006268 0.271 40.258072 0.193 42.033878 1.362 52.018188 0.263 53.026085 0.189 54.033817 0.505 64.018234 0.206 65.038483 0.29 66.033936 0.225 67.029007 0.58 67.041611 0.268 68.979279 3.564 69.044662 0.704 69.974556 0.483 78.033813 0.348 78.046516 0.23 79.029007 1.9 80.036858 0.305 81.044647 0.682 82.052528 0.517 89.038689 0.709 91.041603 0.528 92.049538 0.372 93.044708 0.499 94.039993 0.361 95.048767 0.239 95.990211 8.416 96.055626 0.635 101.119881 0.358 102.034103 0.314 102.046417 1.352 103.028824 0.218 104.036957 0.325 105.04467 1.04 105.057312 0.568 106.039932 0.608 106.052605 0.643 107.047829 0.281 107.060364 0.41 108.055626 3.211 113.016762 0.374 116.049568 3.325 117.031998 0.252 117.042931 0.303 117.046417 0.409 117.05732 24.417 117.065491 0.337 118.040169 0.506 118.052536 2.087 119.048241 0.998 119.06041 9.752 119.068909 0.176 120.044106 0.495 120.055664 1.294 121.050934 0.414 122.058823 0.586 125.016724 0.377 128.049515 9.99 129.057343 45.222 129.066376 0.571 129.080048 0.32 130.040039 3.912 130.065125 1.166 131.047821 1.404 131.060257 0.938 132.04335 1.689 132.055725 4.72 132.067368 0.17 133.010605 0.494 133.051132 0.41 134.060074 18.589001 134.071167 1.325 138.012085 0.215 139.054443 0.953 140.049683 0.52 142.05275 2.047 142.065399 0.294 143.047882 0.228 143.060501 4.671 143.072876 0.27 144.043854 0.745 144.055725 9.899 144.068222 1.014 145.051041 1.504 145.063614 5.37 145.077057 0.223 146.059341 2.048 146.071716 0.84 147.06665 0.978 148.021652 1.437 151.021255 1.68 152.016403 0.318 153.023224 0.396 154.052689 0.31 154.065277 1.735 155.060501 5.17 156.056015 0.25 157.050964 0.849 157.063782 0.172 157.076614 0.169 158.059128 0.409 159.014984 0.233 159.066711 29.173 159.07843 0.391 159.990387 0.674 159.996613 0.386 160.021713 100.0 160.04657 0.823 160.052643 0.775 160.061478 0.353 160.073334 0.32 160.998154 0.378 161.029526 60.817001 161.046677 9.199 161.061325 0.501 161.0793 0.203 162.012314 0.308 162.037277 1.266 164.028076 0.197 166.065399 3.183 167.073502 0.761 168.068542 1.757 169.063721 2.149 169.076843 0.234 170.071625 2.306 171.05365 0.255 171.066986 1.241 172.021927 1.859 172.061844 1.569 172.075378 0.511 173.02977 8.024 173.069931 1.181 173.524445 0.321 174.023438 0.251 174.037811 0.562 174.077728 0.647 175.032822 9.25 175.085541 0.658 176.029358 0.238 177.040619 0.207 179.060471 0.263 181.076431 1.571 182.070389 0.221 184.061356 0.247 185.01712 3.001 185.057526 0.541 186.024963 2.725 187.032745 9.968 187.047455 0.216 189.023666 0.43 191.040695 0.182 191.060791 0.388 192.068542 3.577 193.076416 1.246 194.071747 1.352 195.080154 0.319 197.029709 0.227 198.037735 2.693 199.03299 0.294 199.07312 1.187 200.028107 1.36 200.080841 2.086 201.036041 2.495 202.043808 3.078 203.027588 0.348 204.047211 0.473 204.067841 0.181 205.076157 0.289 206.049957 0.207 206.071777 0.483 207.079956 0.216 211.033066 1.996 212.027344 0.333 218.049957 0.237 221.082748 0.454 223.032715 0.362 224.040985 1.461 225.048676 1.392 226.043671 0.546 230.073059 0.289 231.045639 0.419 231.078766 0.267 232.087509 0.363 233.060669 0.52 233.083755 0.473 235.033005 0.354 236.028198 0.317 237.048248 0.595 238.043884 0.688 244.087509 0.364 250.043793 0.301 253.055023 1.128 256.087097 0.176 257.082916 0.274 258.090576 0.276 260.093536 0.338 262.042908 0.311 263.040558 0.818 265.054688 0.449 271.099548 0.348 273.114288 0.387 274.10675 0.247 276.059296 0.448 278.050507 0.217 287.104706 0.357 288.059479 0.342 289.053253 0.234 289.057404 0.174 298.109222 0.316 301.120514 1.238 303.070404 0.294 316.066132 0.28 318.070251 0.329 328.131714 0.675 330.080627 0.185 360.103516 1.651 END IONS BEGIN IONS TITLE=CCMSLIB00010131890 PEPMASS=360.103 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=MCE-DRUG NAME=SGX-523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131890 SCANS=2166 40.010044 1.356 40.012157 2.334 90.021553 0.189 90.028748 0.25 101.1194 0.566 145.06311 0.139 159.066101 1.726 160.021149 1.541 161.029099 0.523 173.526489 0.201 200.0802 0.902 202.043091 0.732 231.044662 0.749 263.037903 0.462 292.065247 0.229 359.965424 0.22 359.99762 0.697 360.018127 0.596 360.102417 100.0 360.186188 0.514 360.208527 0.717 360.23822 0.284 END IONS BEGIN IONS TITLE=CCMSLIB00010131891 PEPMASS=360.103 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=MCE-DRUG NAME=SGX-523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131891 SCANS=2167 42.033928 1.323 52.018219 0.255 54.033829 0.505 64.018234 0.206 65.038528 0.29 66.033936 0.225 67.029099 0.58 67.041679 0.268 68.979332 3.564 69.044724 0.704 69.97464 0.483 78.033745 0.332 78.046425 0.23 79.029053 1.9 80.036972 0.305 81.044754 0.682 82.052582 0.517 89.038696 0.709 91.041687 0.354 92.049568 0.372 93.044815 0.485 94.040054 0.361 95.990273 8.416 96.055748 0.532 101.11998 0.358 102.034554 0.213 102.046425 1.352 103.028824 0.218 104.036942 0.325 105.044769 0.971 105.057335 0.568 106.040009 0.608 106.05265 0.631 107.04776 0.281 107.060448 0.307 108.055649 3.166 113.016792 0.374 116.049553 3.325 117.032021 0.252 117.042931 0.303 117.046234 0.409 117.057343 24.417 117.065445 0.337 118.040215 0.506 118.052567 2.087 119.048172 0.998 119.060417 9.742 120.044121 0.495 120.055687 1.294 121.050926 0.414 122.058823 0.575 125.016838 0.377 128.049515 9.99 129.057343 45.222 129.066315 0.521 129.079895 0.32 130.040054 3.912 130.065155 1.166 131.047821 1.404 131.06012 0.846 132.043289 1.592 132.05571 4.72 133.010605 0.389 133.05101 0.41 134.060074 18.589001 134.071152 1.325 138.012115 0.215 139.054367 0.833 140.049652 0.52 142.052734 2.047 142.065399 0.294 143.060486 4.671 143.073029 0.244 144.044052 0.621 144.05571 9.899 144.068298 1.014 145.051041 1.504 145.063583 5.232 146.059341 2.048 146.071701 0.782 147.066635 0.978 148.021667 1.437 151.021255 1.68 152.016434 0.318 153.02327 0.302 154.052643 0.31 154.065292 1.588 155.060425 5.045 156.056061 0.25 157.05101 0.799 158.059082 0.409 159.066666 29.173 159.07843 0.391 159.990295 0.609 160.021667 100.0 160.046478 0.823 160.052429 0.775 160.061493 0.346 160.073334 0.32 161.02948 60.817001 161.046661 9.199 161.061264 0.501 162.012131 0.308 162.037277 1.22 166.065384 3.17 167.07341 0.761 168.068497 1.757 169.063644 2.149 169.076828 0.234 170.071548 2.306 171.066971 1.241 172.021881 1.859 172.061798 1.542 172.075394 0.511 173.029694 8.024 173.069824 0.959 174.023285 0.251 174.037704 0.562 174.077545 0.548 175.032776 9.25 175.085358 0.658 179.060318 0.215 181.076385 1.571 182.070389 0.221 184.061356 0.247 185.017044 2.999 185.057343 0.541 186.024857 2.725 187.032654 9.968 187.047455 0.216 189.023712 0.43 191.060913 0.388 192.068436 3.219 193.07637 1.221 194.071732 1.352 195.079559 0.319 198.037567 2.693 199.072906 1.081 200.027954 1.307 200.080658 2.086 201.035919 2.495 202.043671 2.798 203.028259 0.348 204.04689 0.445 205.075562 0.289 206.049957 0.207 206.071747 0.292 207.080231 0.216 211.032928 1.996 212.027908 0.333 218.049438 0.23 221.082718 0.454 223.032867 0.362 224.040924 1.461 225.048431 1.257 226.043549 0.546 231.045715 0.419 232.087357 0.363 233.06015 0.52 233.083801 0.473 235.033066 0.314 236.028198 0.317 237.048294 0.595 238.043732 0.688 244.087234 0.222 250.043793 0.301 253.054581 0.956 257.083008 0.274 258.090637 0.271 260.093414 0.326 262.042938 0.311 263.0401 0.778 265.054443 0.449 271.09906 0.321 273.113922 0.387 274.10675 0.247 276.059204 0.448 278.051697 0.217 287.104034 0.354 288.059113 0.342 289.053253 0.234 298.108795 0.316 301.120239 1.238 303.070404 0.286 316.065552 0.256 328.130676 0.648 360.102539 1.556 END IONS BEGIN IONS TITLE=CCMSLIB00010131892 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131892 SCANS=2168 42.033901 1.254 44.013187 0.265 50.015152 3.935 51.022964 15.356 52.018238 0.626 52.026306 0.121 52.030807 0.734 52.74239 0.115 53.002319 0.157 53.026043 0.159 55.054295 0.674 57.013538 0.253 57.044758 0.191 60.769966 0.146 62.015095 0.132 63.022926 2.299 64.526192 0.215 66.033836 0.571 66.046402 0.999 67.041656 0.273 67.054283 0.663 69.044708 3.489 74.015099 0.114 75.010345 0.795 75.022911 0.43 76.018173 12.34 76.030746 4.072 77.02166 0.126 77.025993 1.487 78.033798 22.208 78.035843 0.391 79.037186 0.186 79.041649 1.007 80.03688 0.358 81.013519 0.101 82.02874 0.368 83.029129 0.188 83.036583 0.247 87.022865 0.26 88.018188 0.126 94.028763 0.387 94.041298 0.213 95.036552 0.9 96.044411 0.357 96.080956 0.202 102.033859 0.337 103.041649 7.706 104.036858 0.404 104.045074 0.207 104.049408 0.137 106.931381 0.148 107.029228 0.132 107.926643 1.543 111.022957 0.094 111.031517 0.54 112.039337 0.57 113.038582 0.364 114.033737 0.15 114.046478 0.281 115.054268 0.369 118.052498 0.203 120.037033 0.312 120.044449 0.157 127.041733 0.118 128.0495 0.149 128.062042 0.144 129.044739 1.866 129.06987 0.37 130.039948 0.118 130.052582 10.659 130.931427 1.653 131.029083 0.149 131.055908 0.246 133.032379 0.214 133.044846 1.831 134.040115 0.496 134.052704 0.176 138.033951 0.211 139.054108 0.129 140.04953 2.98 140.107513 0.167 141.057388 1.079 141.069946 0.51 142.052917 0.13 143.047836 0.447 145.06488 0.256 145.942276 0.144 146.040085 0.224 146.052673 2.736 146.071243 0.221 146.950226 0.279 147.047897 2.028 147.055344 0.184 147.060516 0.6 148.05571 1.776 149.076111 0.15 149.701218 0.137 149.704803 0.157 149.71283 0.29 149.715515 0.782 149.718094 0.428 149.720642 0.116 149.722961 0.104 149.726578 0.2 150.033951 0.111 152.049576 0.277 153.044724 0.221 153.057343 0.731 154.039856 0.115 154.06514 1.959 155.060364 0.351 156.080811 0.539 156.952255 0.115 157.942368 14.626 158.040146 3.685 158.060104 0.262 158.942566 0.158 158.95015 29.833 158.958023 0.227 159.047974 0.341 159.060471 0.635 159.958084 0.149 160.043198 0.196 160.055801 9.959 160.068161 0.12 161.063599 5.64 161.076187 2.57 162.042526 0.497 162.071396 0.225 163.055481 0.2 164.049835 0.119 165.044891 0.575 166.052658 0.202 166.065247 0.759 167.060547 1.113 167.073074 0.515 168.055847 0.702 168.068359 0.855 168.080978 0.479 169.076172 0.138 170.040131 0.156 170.060196 1.231 171.04805 0.597 172.055847 5.257 173.039978 0.184 173.051178 2.378 173.063751 1.651 173.082336 0.515 173.520859 0.34 173.524048 0.433 173.526382 0.339 173.533966 0.228 173.937332 1.117 173.95517 0.179 173.961121 0.328 174.05896 9.695 174.071533 1.61 174.958435 0.247 175.066788 1.552 175.079422 0.129 175.944168 0.177 175.953033 29.813999 175.962082 0.225 176.050827 0.178 176.087189 6.603 176.956528 0.146 177.044907 0.151 178.066513 0.154 179.060638 0.286 180.055801 0.443 180.06839 0.119 181.076096 0.253 182.040268 0.173 182.071472 0.16 182.084183 0.118 183.091843 0.257 183.958359 0.278 184.055984 0.166 184.953354 2.876 185.051147 0.446 185.063705 0.371 185.07106 0.114 185.961273 0.171 186.058975 0.999 186.071579 1.627 186.968872 0.233 187.054199 0.207 187.056625 0.116 187.066757 19.360001 187.076447 0.109 187.079361 0.72 188.050705 0.542 188.074585 4.797 188.087189 4.962 189.069839 0.285 190.066299 0.394 191.074203 1.502 192.055695 0.159 192.068192 0.125 192.082031 0.164 193.076218 0.236 194.071472 2.523 195.05545 0.861 195.079269 0.745 196.063187 0.118 196.087204 0.143 197.051071 0.675 197.070877 0.116 197.961166 1.483 198.058914 0.325 198.968994 0.439 199.066757 0.635 200.062012 2.863 200.074631 0.613 201.06987 0.963 201.082428 0.48 202.053802 0.111 202.078049 0.51 202.102921 0.961 202.963959 0.946 203.049225 0.152 203.098114 10.508 204.055878 0.109 206.061417 0.826 206.071518 0.144 206.097672 0.112 207.069229 0.213 207.079376 0.354 208.971603 0.496 209.974503 0.395 210.059097 0.238 210.103027 0.567 210.957245 0.288 210.959473 0.225 210.969025 45.518002 210.978317 0.335 210.980942 0.302 211.06694 0.374 211.964386 0.419 211.972595 0.486 211.976944 0.575 212.062073 1.316 212.074615 0.191 212.972153 0.521 213.046143 0.275 213.070175 0.115 213.082504 0.376 214.065445 0.126 214.077789 3.593 215.04921 0.675 215.061798 2.379 215.074295 0.153 215.085602 8.289 215.098114 0.317 216.057053 0.238 216.069473 0.332 216.082123 1.015 217.064896 0.396 220.087112 0.218 221.084946 0.548 221.095123 0.188 222.066467 0.954 222.10289 0.802 223.074356 0.349 223.964294 0.944 224.082184 0.231 224.972168 0.816 225.980011 0.514 226.077759 0.432 226.963898 0.397 226.987747 4.257 227.061691 0.167 227.085663 0.555 228.057083 0.204 228.069901 0.149 228.093384 0.42 229.064911 0.525 229.101532 0.133 230.073074 0.134 230.08522 0.338 230.109207 5.462 231.093201 2.402 234.092911 3.32 236.972275 0.161 237.979996 0.291 238.097549 0.124 238.97522 0.817 240.057037 0.149 241.10083 0.107 242.072662 14.653 242.084183 0.122 242.1091 5.722 243.06163 0.159 243.065842 0.459 243.068695 0.261 243.080521 61.720001 243.092819 2.5 243.096039 0.103 243.117203 2.407 252.000458 0.356 252.990845 0.389 253.077042 0.119 253.998596 10.896 255.002075 0.112 256.088287 0.167 256.124756 0.781 257.0961 0.225 257.108673 0.182 258.071014 0.302 258.083344 0.229 258.087799 0.668 258.090912 0.525 258.103882 100.0 258.116638 0.444 258.119843 0.703 258.124451 0.203 258.128845 0.148 259.124146 0.158 269.109009 0.878 269.141693 0.224 271.111267 0.189 279.129822 0.573 284.119751 0.491 297.138702 0.718 299.130554 21.006001 312.151367 0.402 353.151093 0.136 353.177063 16.558001 453.998962 0.278 454.260864 7.607 END IONS BEGIN IONS TITLE=CCMSLIB00010131893 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131893 SCANS=2169 55.054295 1.901 67.054283 1.869 69.044739 0.781 96.080956 0.569 111.031593 1.327 130.052826 1.291 140.107513 0.47 158.950287 2.789 160.055969 1.893 161.076324 0.599 162.042999 0.535 173.063995 0.542 173.519745 0.959 173.523682 1.217 173.533966 0.642 174.058746 0.938 175.952972 2.18 176.087463 1.009 184.95311 0.561 186.072449 0.521 188.087357 5.185 197.961761 0.475 202.079468 0.435 202.103149 1.58 202.963943 1.097 203.098297 7.259 208.971603 1.399 210.104111 0.503 210.969177 22.423 211.973373 0.603 215.086121 1.162 216.081772 1.16 223.964325 0.623 226.987595 1.071 229.064697 0.628 230.109329 10.423 231.09346 5.235 234.093079 6.43 238.975327 1.227 242.109436 2.032 243.081802 20.767 243.092422 0.654 243.117752 4.978 252.000458 1.004 253.998581 15.779 256.124878 2.201 258.071014 0.852 258.104065 100.0 269.109009 2.474 269.141693 0.631 271.111267 0.532 279.129822 1.617 284.119751 1.384 297.138702 2.025 299.130585 59.220001 312.151428 1.132 353.176941 28.031 453.998962 0.784 454.260864 21.445 END IONS BEGIN IONS TITLE=CCMSLIB00010131894 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131894 SCANS=2170 55.054295 1.901 67.054283 1.869 69.044739 0.781 96.080956 0.569 111.031593 1.327 130.052826 1.291 140.107513 0.47 158.950287 2.789 160.055969 1.893 161.076324 0.599 162.042999 0.535 173.063995 0.542 173.523315 1.217 173.533966 0.642 174.058746 0.938 175.952972 2.18 176.087463 1.009 184.95311 0.561 186.072449 0.521 188.087357 5.185 197.961761 0.475 202.079468 0.435 202.103149 1.58 202.963943 1.097 203.098297 7.259 208.971588 1.399 210.104111 0.503 210.969269 22.423 211.973373 0.603 215.086121 1.162 216.081772 1.16 223.964325 0.623 226.987946 0.578 229.064697 0.628 230.109329 10.423 231.09346 5.235 234.093079 6.43 242.109436 2.032 243.081802 20.767 243.117752 4.978 256.124878 2.201 258.071014 0.852 258.104095 100.0 269.109009 2.474 269.141693 0.631 271.111267 0.532 279.129822 1.617 284.119751 1.384 297.138702 2.025 299.13089 10.382 312.151825 0.912 END IONS BEGIN IONS TITLE=CCMSLIB00010131895 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131895 SCANS=2171 173.519135 1.51 173.524033 1.755 208.971649 1.139 210.968994 13.97 226.987396 1.809 238.975327 2.072 243.092422 1.105 252.000458 1.696 253.998627 26.643999 258.103668 16.875999 299.130554 100.0 312.151123 1.912 353.177002 47.334 454.261108 9.624 END IONS BEGIN IONS TITLE=CCMSLIB00010131896 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131896 SCANS=2172 173.520309 4.474 173.523743 5.029 210.968719 5.631 253.998489 54.317001 258.103973 4.127 299.130402 37.942001 353.17688 71.457001 453.998962 3.655 454.260803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131897 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131897 SCANS=2173 158.950027 13.67 173.533966 12.397 210.969208 100.0 243.080688 13.042 258.10437 78.351997 END IONS BEGIN IONS TITLE=CCMSLIB00010131898 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131898 SCANS=2174 173.524033 23.091 210.969162 48.127998 253.999023 100.0 299.131195 75.926003 353.177826 37.050999 END IONS BEGIN IONS TITLE=CCMSLIB00010131899 PEPMASS=454.261 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=MCE-DRUG NAME=BTRX-335140 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131899 SCANS=2175 173.523743 25.586 253.998764 100.0 353.178345 27.166 454.262695 30.051001 END IONS BEGIN IONS TITLE=CCMSLIB00010131900 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131900 SCANS=2176 40.030846 0.096 41.026077 0.379 41.038658 0.058 42.033947 0.064 42.352013 0.19 42.354229 0.138 43.054295 0.058 50.015156 0.098 51.015377 0.24 51.022972 0.837 52.018246 0.105 53.038609 0.095 54.033859 0.575 63.022934 0.127 65.026039 0.064 65.038574 6.882 66.046402 11.647 66.048431 0.105 67.041649 5.388 67.05423 0.067 77.038551 0.084 78.033813 0.604 79.017792 0.058 79.054199 0.246 89.038605 0.064 91.054192 3.516 92.049484 8.94 92.052361 0.145 93.057289 74.806 93.059975 0.844 93.062744 0.13 93.069069 0.156 94.041313 2.188 95.049133 0.223 96.044388 0.443 103.05423 0.174 104.049446 0.084 105.05732 0.244 105.069748 2.341 106.065132 0.098 115.054222 0.316 117.069901 0.693 118.077614 0.297 120.044449 0.191 121.04702 0.177 121.05217 49.528999 121.054428 0.61 121.057274 0.453 121.061279 0.156 121.064857 0.061 121.072174 0.111 122.060104 0.059 131.085464 0.181 133.101105 4.723 134.060104 0.453 136.05574 0.096 136.075729 2.414 149.711441 0.149 149.715607 0.202 149.717636 0.201 149.720215 0.171 173.521713 0.156 173.52449 0.221 173.531998 0.11 176.068359 0.174 178.122925 1.297 184.057037 0.175 194.042557 0.069 204.018173 0.281 204.028351 0.349 204.036133 0.063 204.039948 0.161 204.042465 0.052 204.045502 0.172 204.048767 0.262 204.051849 0.666 204.054367 0.362 204.063278 100.0 204.072189 0.58 204.074463 0.633 204.077652 0.114 204.080887 0.065 204.084122 0.13 204.108871 0.322 221.090134 3.666 381.178986 9.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131901 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131901 SCANS=2177 42.352013 0.363 42.354229 0.263 51.014156 0.215 66.046211 0.405 91.053955 2.557 93.057053 7.314 93.069069 0.297 94.040909 0.213 105.069626 4.466 118.077446 0.294 121.052002 26.198 121.061119 0.299 121.072174 0.212 131.085449 0.346 133.101074 9.012 136.075684 2.363 149.711441 0.285 149.720215 0.327 173.52095 0.297 173.524658 0.421 173.531998 0.209 178.123001 2.474 204.018173 0.536 204.028351 0.665 204.039886 0.308 204.06337 100.0 204.108871 0.614 221.090134 6.995 381.178986 17.868999 END IONS BEGIN IONS TITLE=CCMSLIB00010131902 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131902 SCANS=2178 66.046211 0.593 91.053955 3.751 93.057053 10.727 93.069069 0.436 94.040909 0.313 105.069626 6.55 118.077446 0.431 121.051994 38.421001 121.061119 0.438 121.072174 0.311 131.085449 0.508 133.101013 13.216 136.075546 1.854 149.720215 0.479 173.52095 0.436 204.063293 100.0 204.108566 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010131903 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131903 SCANS=2179 51.014156 0.215 121.052689 0.291 133.101242 2.937 136.075745 2.363 173.524658 0.421 173.531998 0.209 178.123032 2.473 204.018265 0.536 204.028351 0.665 204.039886 0.308 204.063446 100.0 204.10907 0.614 221.090179 5.738 381.179688 2.153 END IONS BEGIN IONS TITLE=CCMSLIB00010131904 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131904 SCANS=2180 42.352013 0.637 42.354229 0.462 133.101425 0.707 136.075745 1.094 149.711441 0.499 178.122971 4.337 204.018021 0.593 204.063324 100.0 221.090103 12.261 381.178925 31.319 END IONS BEGIN IONS TITLE=CCMSLIB00010131905 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131905 SCANS=2181 66.046211 0.593 91.053955 3.751 93.057045 10.727 93.069069 0.436 94.040909 0.313 105.069626 6.55 118.077446 0.431 121.051987 38.421001 121.061119 0.438 121.072174 0.311 131.085449 0.508 133.100998 13.216 136.075546 1.854 173.52095 0.436 204.063293 100.0 204.108566 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010131906 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131906 SCANS=2182 51.014156 0.215 121.052689 0.291 133.101273 2.937 136.07579 2.363 173.531998 0.209 178.123077 2.473 204.018265 0.536 204.028351 0.665 204.039886 0.308 204.063461 100.0 204.10907 0.614 221.090225 5.738 381.179688 2.153 END IONS BEGIN IONS TITLE=CCMSLIB00010131907 PEPMASS=381.178 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=MCE-DRUG NAME=MK-8998 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1 INCHIAUX=IQIKXZMPPBEWAD-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131907 SCANS=2183 42.352013 0.637 42.354229 0.462 133.101425 0.707 136.075745 1.094 178.122971 4.337 204.018021 0.593 204.063309 100.0 221.090103 12.261 381.178864 31.319 END IONS BEGIN IONS TITLE=CCMSLIB00010131908 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131908 SCANS=2184 43.017872 4.022 44.049507 1.658 45.348389 1.871 51.004158 1.373 51.02301 0.606 55.029129 4.165 56.049458 34.299 57.013538 3.352 63.022976 1.195 75.004112 1.068 77.01973 1.059 81.013527 1.65 83.060074 1.965 87.022888 1.347 91.010239 10.443 95.049187 0.821 96.019272 4.227 101.019745 4.563 107.02916 3.059 108.068024 1.061 109.076172 1.139 114.029823 5.348 116.02549 2.477 119.060318 1.318 122.059959 3.412 127.03537 27.382 134.040054 2.074 136.031799 0.832 137.01976 0.782 137.032089 2.06 138.027435 13.652 145.02594 1.962 149.707245 0.833 149.713928 2.468 149.716232 3.03 149.718826 0.964 149.722336 1.063 149.72963 0.488 151.035355 4.777 152.050613 0.983 153.038513 1.097 154.046326 40.626999 157.025909 0.633 160.07608 2.927 161.071213 1.291 165.038544 1.519 168.038116 7.776 171.04187 9.351 173.07106 1.339 173.522903 1.737 173.525284 1.983 173.528885 1.534 174.05278 100.0 184.063461 1.425 187.086823 3.711 193.069778 88.027 193.080185 0.595 199.087128 3.238 214.098145 1.617 226.098221 4.969 227.105392 2.107 228.113815 5.671 235.059479 1.323 235.074966 0.989 235.080795 84.334999 241.108994 6.242 242.0802 1.948 254.074829 1.307 258.104889 1.579 272.107697 1.802 277.102509 1.147 279.125061 3.122 280.089233 1.008 299.132233 2.454 319.137177 1.299 321.093018 5.903 336.104248 10.067 349.111542 4.493 363.127502 14.387 391.100677 1.665 408.144196 75.552002 408.149261 38.833 END IONS BEGIN IONS TITLE=CCMSLIB00010131909 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131909 SCANS=2185 43.017799 4.022 44.049465 1.658 45.348389 1.871 56.049385 34.299 83.060074 1.965 108.068024 1.061 109.076172 1.139 119.060318 1.318 122.059959 3.412 127.035332 26.042 134.040054 2.074 137.032089 2.06 138.027451 11.367 145.02594 1.962 151.035355 4.777 154.046341 40.626999 160.07608 2.927 161.071213 1.291 165.038544 1.519 168.0383 5.398 171.04187 9.351 173.07106 1.339 173.525467 1.983 173.528885 1.534 174.052795 100.0 184.063461 1.425 187.086823 3.711 193.069901 49.486 199.087128 3.238 214.098145 1.617 226.098221 4.969 227.105392 2.107 228.113815 5.671 235.059479 1.323 235.081009 84.334999 241.109009 6.242 242.0802 1.948 254.074829 1.307 258.104889 1.579 272.107697 1.802 277.102509 1.147 279.125061 3.122 280.089233 1.008 299.132233 2.454 319.137177 1.299 321.093018 5.903 336.104248 10.067 349.111542 4.493 363.127502 14.387 391.100677 1.665 408.144196 75.552002 408.149261 38.833 END IONS BEGIN IONS TITLE=CCMSLIB00010131910 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131910 SCANS=2186 43.017799 4.022 44.049465 1.658 56.049385 34.299 83.060074 1.965 108.068024 1.061 109.076172 1.139 119.060318 1.318 122.059959 3.412 127.035332 26.042 134.040054 2.074 137.032089 2.06 138.027451 11.367 145.02594 1.962 151.035355 4.777 154.046341 40.626999 160.07608 2.927 161.071213 1.291 165.038544 1.519 168.0383 5.398 171.04187 9.351 173.07106 1.339 173.525467 1.983 174.052826 100.0 184.063461 1.425 187.086823 3.711 193.069916 49.486 199.087128 3.238 214.098145 1.617 226.098221 4.969 227.105392 2.107 228.113815 5.671 235.081161 2.594 241.109009 6.242 242.0802 1.948 254.074829 1.307 258.104889 1.579 272.107697 1.802 277.102509 1.147 279.125061 3.122 280.089233 1.008 299.132233 2.454 319.137177 1.299 321.093018 5.903 336.104248 10.067 349.111542 4.493 363.127502 14.387 408.149536 2.257 END IONS BEGIN IONS TITLE=CCMSLIB00010131911 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131911 SCANS=2187 45.348389 2.477 173.528564 2.03 174.052856 19.591999 193.06987 33.119999 235.080856 94.624001 391.100952 2.204 408.144196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131912 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131912 SCANS=2188 173.529282 1.485 174.052704 38.487 193.069901 44.742001 235.059479 1.569 235.081146 100.0 391.100281 1.372 408.149231 46.044998 END IONS BEGIN IONS TITLE=CCMSLIB00010131913 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Radezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BTTNOGHPGJANSW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131913 SCANS=2189 56.049416 7.794 65.038628 0.165 74.285454 0.154 84.044289 0.866 89.038528 0.195 91.054169 1.575 98.059792 0.358 109.044861 0.452 115.054321 0.171 133.044815 0.191 139.054214 0.224 147.048096 0.751 148.055725 0.73 149.702881 0.232 149.708252 0.347 149.711609 0.249 149.713684 0.502 149.715988 0.906 149.718704 0.437 149.721054 0.337 149.724182 0.163 149.72818 0.245 152.062103 0.432 153.069916 0.268 163.054352 0.258 165.070023 0.544 170.053024 0.212 173.519394 0.469 173.521988 0.409 173.524063 0.585 173.526627 0.395 173.531342 0.412 176.062302 0.168 178.077942 0.167 180.080841 0.209 182.052933 0.167 183.060684 6.453 184.068497 2.309 185.063828 0.172 185.076187 0.417 186.046463 0.193 187.054474 0.616 189.070007 0.927 190.065369 0.23 190.077682 0.164 191.073105 0.219 191.085571 0.148 193.064789 0.293 194.052689 0.318 196.068497 0.414 198.071594 0.449 198.084351 0.961 199.091858 0.316 200.087357 24.323999 201.05751 0.266 203.073181 0.243 204.080994 0.166 207.060638 0.366 209.06395 0.172 209.076157 0.179 210.071426 0.192 211.0923 1.701 212.087555 9.98 213.057419 0.166 213.095093 1.864 214.065353 0.539 214.103271 0.411 215.073196 0.999 216.058212 0.228 216.081024 3.227 217.088943 6.51 218.096878 7.671 221.063736 0.495 222.071686 2.778 223.079681 0.762 226.066101 0.332 226.103363 4.169 232.055893 0.166 233.063843 0.402 234.071671 0.885 235.079453 1.566 236.087448 2.241 237.095322 9.236 238.047226 0.749 238.103165 100.0 239.106125 0.703 242.097977 0.89 256.113922 1.785 297.120209 0.376 297.124298 0.217 297.140198 52.358002 297.160095 0.365 298.143555 0.415 341.129547 92.021004 341.226501 0.55 342.132751 0.754 439.188873 0.848 END IONS BEGIN IONS TITLE=CCMSLIB00010131914 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Radezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BTTNOGHPGJANSW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131914 SCANS=2190 56.049381 7.794 84.04425 0.866 91.054024 1.575 98.059792 0.358 109.044861 0.452 147.048248 0.751 148.055695 0.73 173.519394 0.469 173.524078 0.503 173.531342 0.412 183.061127 0.715 184.068848 0.772 198.084503 0.961 199.091965 0.316 200.087402 24.323999 211.092422 1.701 212.087631 9.98 213.095093 1.864 214.103271 0.411 217.089233 6.51 218.097061 7.671 222.072235 1.657 223.080078 0.762 226.066101 0.332 226.103455 4.169 236.087967 0.942 237.095764 8.302 238.047226 0.749 238.103287 100.0 239.106049 0.703 242.097977 0.89 256.113983 1.785 297.14032 16.306 341.129517 92.021004 341.226501 0.55 342.132751 0.754 439.188873 0.848 END IONS BEGIN IONS TITLE=CCMSLIB00010131915 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Radezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BTTNOGHPGJANSW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131915 SCANS=2191 56.049381 7.794 84.04425 0.866 91.054024 1.575 98.059792 0.358 109.044861 0.452 147.048248 0.751 148.055695 0.73 173.519394 0.469 183.061127 0.715 184.068848 0.772 198.084503 0.961 199.091965 0.316 200.087402 24.323999 211.092422 1.701 212.087631 9.98 213.095093 1.864 214.103271 0.411 217.089233 6.51 218.097061 7.671 222.072235 1.657 223.080078 0.762 226.066101 0.332 226.103455 4.169 236.087967 0.942 237.095764 8.302 238.047226 0.749 238.103287 100.0 239.106049 0.703 242.097977 0.89 256.113983 1.785 297.141083 4.787 END IONS BEGIN IONS TITLE=CCMSLIB00010131916 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Radezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BTTNOGHPGJANSW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131916 SCANS=2192 173.524078 0.546 238.102844 0.395 297.140106 5.09 341.129578 100.0 341.227692 0.598 342.132538 0.781 439.188873 0.922 END IONS BEGIN IONS TITLE=CCMSLIB00010131917 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Radezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BTTNOGHPGJANSW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131917 SCANS=2193 173.531342 0.487 238.102768 1.015 297.140137 19.250999 341.129456 100.0 341.225037 0.521 342.132965 0.891 END IONS BEGIN IONS TITLE=CCMSLIB00010131918 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131918 SCANS=2194 40.267929 0.085 41.026108 0.026 41.0387 4.352 41.686337 0.049 41.798195 0.045 41.800266 0.042 42.033939 0.161 43.054291 0.042 44.013184 0.45 44.049572 11.335 44.979404 0.064 45.033604 0.045 45.057373 0.139 50.015163 0.121 51.023003 1.711 53.002254 0.25 53.0135 0.138 53.038651 0.43 53.997536 0.069 54.033894 0.126 55.024231 0.252 55.026711 0.08 55.029148 0.053 55.054321 0.08 56.013138 0.128 56.049557 0.165 56.913494 0.059 56.91674 0.044 57.056095 0.027 57.061871 0.041 57.064449 0.067 57.067772 0.346 57.069942 91.772003 57.07251 0.588 57.075439 0.556 57.078526 0.169 57.084194 0.024 58.065205 6.456 58.068085 0.111 58.072514 0.065 58.995041 0.077 59.990337 0.388 61.281189 0.044 61.284569 0.041 62.005936 0.049 62.015121 0.133 62.989937 0.102 63.022953 0.922 64.018219 0.059 64.030769 0.12 65.038597 6.97 65.041214 0.04 66.033836 0.043 66.046432 0.069 67.041679 0.389 67.054222 0.061 70.065186 0.154 71.049156 0.036 71.073006 0.116 71.990463 0.06 72.044418 1.271 72.078522 0.044 72.080818 8.678 72.083191 0.07 73.088608 1.146 75.022926 0.064 76.008965 0.072 76.021553 0.095 76.030777 0.046 77.005585 0.088 77.016853 0.321 77.038597 2.594 78.033852 0.295 78.046425 0.085 79.041656 0.049 79.051964 0.023 79.054245 8.984 79.05629 0.127 80.0495 0.186 83.024025 0.023 84.080811 0.194 85.064926 0.263 87.022934 0.036 89.016914 0.161 89.038597 2.028 90.033875 0.091 90.04644 1.162 90.985039 0.035 91.041725 0.043 91.050766 0.067 91.05426 26.434999 91.056862 0.386 91.059448 0.054 92.049522 0.057 93.057358 0.322 95.049179 2.5 96.044418 0.397 96.080856 0.117 98.015106 0.056 98.060059 0.114 99.023026 0.024 99.091881 0.06 100.071976 0.06 100.075745 14.419 100.078773 0.178 100.08065 0.048 101.042023 0.295 102.037285 0.04 102.04641 0.057 102.091431 3.296 102.09539 0.034 103.054276 0.169 104.049545 3.087 104.052673 0.039 105.033508 0.046 105.044762 0.417 105.05732 0.165 105.069908 0.191 106.053535 0.029 106.057159 0.037 106.06514 30.839001 106.068382 0.406 106.070564 0.095 106.073776 0.036 106.082069 0.065 108.995621 0.091 109.064812 0.09 112.112366 0.054 113.038574 0.061 113.071205 0.111 113.083611 0.261 114.033852 0.031 115.054283 0.554 116.049538 1.527 116.06205 0.173 117.057358 4.009 117.059456 0.054 117.069977 0.122 118.0196 0.08 118.052544 0.045 118.057228 0.03 118.060226 0.1 118.065193 22.917 118.067467 0.369 118.070122 0.197 118.074532 0.037 119.049515 0.106 119.073044 0.077 120.047791 0.223 120.080978 0.107 121.010628 0.026 122.015144 0.062 123.02298 0.048 124.112267 0.165 126.046417 0.053 126.091446 0.973 127.054337 0.027 127.086708 0.08 128.049591 0.172 128.094879 0.052 128.107162 0.504 130.065384 0.399 130.122849 0.087 131.060638 0.505 131.072968 0.057 132.068359 1.229 132.080902 2.389 133.052673 0.14 133.057098 0.083 133.066696 0.071 133.070114 0.269 133.076096 43.891998 133.080978 0.37 133.083664 0.173 133.087677 0.051 133.094986 0.148 133.099854 0.172 133.106552 0.074 134.018539 0.025 134.027191 0.104 134.060165 0.556 134.083908 0.293 134.096283 0.06 135.026474 0.153 135.091934 0.051 136.042938 4.147 138.052078 0.049 138.058456 9.034 138.063309 0.071 139.054291 0.096 140.049515 0.174 141.057388 0.067 141.11499 0.742 142.065369 0.251 142.122879 1.286 143.073029 0.704 144.044556 0.124 144.081009 1.837 145.043076 0.083 145.076218 2.841 145.088623 0.092 146.00592 0.036 146.060196 0.397 146.071609 0.36 146.096756 0.199 147.091949 0.314 148.02179 0.166 148.087234 0.24 149.029709 0.986 149.710449 0.044 149.713837 0.046 149.715759 0.136 149.718262 0.045 150.022293 0.068 150.037521 0.208 152.038116 0.037 153.070282 0.089 154.12291 0.056 156.114243 0.089 156.124542 0.026 156.130859 0.193 156.138443 29.08 156.145996 0.193 156.148071 0.075 156.150238 0.041 156.153687 0.057 157.063873 0.078 158.071426 0.328 158.084274 0.557 158.097015 0.069 159.058945 0.06 159.079041 0.511 159.092026 2.119 160.063568 0.043 160.066666 0.184 160.075912 0.049 160.087173 0.029 160.099792 0.674 160.112411 0.359 161.058792 0.06 161.060944 0.088 161.063477 0.173 161.071518 35.984001 161.074509 0.162 161.079361 0.253 161.085999 0.026 161.107178 0.584 162.091721 0.105 163.032898 0.243 163.054413 0.083 164.038025 0.199 164.057877 0.03 166.056732 0.068 166.065475 0.053 167.073303 0.084 170.096924 0.301 171.104675 0.17 172.112686 0.772 173.082047 0.471 173.107819 4.395 173.124405 0.042 173.51947 0.095 173.521545 0.037 173.523819 0.109 173.52655 0.048 173.530045 0.078 173.532242 0.07 174.067276 0.097 174.090607 0.128 175.033173 0.185 175.098404 0.534 176.082428 0.149 177.047943 0.071 185.108673 0.06 186.115646 0.837 186.149109 0.221 187.104202 0.052 187.123444 2.948 187.143585 0.053 188.085922 0.066 188.109039 0.096 188.131256 1.334 188.150742 0.048 189.139114 0.282 190.043839 6.247 191.051651 0.864 192.059433 2.748 192.069046 0.033 201.077179 0.125 202.042664 0.053 202.123856 0.219 203.067123 0.092 204.150482 0.05 205.157806 0.215 207.070068 0.049 208.043549 0.051 211.053543 0.055 215.118881 0.065 217.134323 0.163 218.038727 0.072 218.1418 0.125 220.021896 0.045 220.036255 0.088 220.050278 0.3 220.060837 0.256 220.069519 0.059 220.077011 0.077 220.080887 0.129 220.084198 0.283 220.087891 0.732 220.090408 0.356 220.100647 100.0 220.110641 0.544 220.113174 0.594 220.116821 0.173 220.123657 0.048 220.127701 0.078 220.135193 0.054 220.141037 0.255 220.151276 0.31 220.166077 0.124 221.103119 0.059 225.070038 0.272 232.145096 0.173 234.160873 0.191 236.078079 0.063 239.08551 0.04 243.150284 0.038 245.073761 0.111 245.132675 16.534 250.114288 0.085 251.085556 0.896 253.064621 0.176 253.100281 0.041 254.067352 0.055 257.140533 1.466 257.171631 0.053 258.148254 3.958 258.179169 0.047 259.156128 2.852 261.106018 0.115 262.101959 0.128 268.112305 4.184 269.12027 0.34 271.181519 0.166 272.144409 0.093 273.19754 0.044 274.101807 3.059 275.109497 0.956 276.117462 0.867 285.137024 0.039 288.207306 0.064 289.215332 0.059 291.128387 2.575 291.167206 0.046 292.136292 0.828 293.107452 0.161 293.144196 0.403 301.11203 0.042 327.095367 0.362 337.133087 0.067 342.206085 0.039 349.133759 0.161 352.169952 0.07 360.174866 0.125 369.196716 0.29 375.185944 1.458 376.193665 2.584 377.201477 0.437 394.192322 0.339 428.179413 0.314 512.148804 0.061 512.236511 2.41 END IONS BEGIN IONS TITLE=CCMSLIB00010131919 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131919 SCANS=2195 41.038746 1.115 41.686337 0.106 41.798195 0.098 41.800266 0.092 44.049595 1.937 53.002254 0.545 55.023361 0.187 55.026711 0.175 56.049561 0.255 56.913494 0.129 56.91674 0.096 57.069942 100.0 57.072781 1.283 57.075314 1.214 57.078526 0.37 58.065205 14.094 58.068085 0.243 58.072021 0.141 58.995041 0.167 59.990467 0.27 61.281189 0.097 61.284569 0.09 62.005936 0.107 67.054222 0.132 70.065208 0.336 71.073074 0.099 71.990463 0.132 72.080795 5.095 73.088669 0.257 76.008919 0.157 77.016899 0.347 79.054283 0.784 84.080788 0.393 85.064934 0.188 89.016914 0.352 91.054337 1.176 92.0495 0.124 95.049263 0.202 99.091881 0.131 100.075829 1.416 101.042023 0.644 102.091431 4.768 103.054298 0.37 104.049644 2.517 105.057312 0.314 105.069771 0.096 106.065254 13.42 106.082069 0.142 113.071205 0.242 115.054405 0.374 116.049721 0.611 117.05751 0.903 117.069954 0.266 118.019577 0.174 118.065285 5.537 119.049515 0.231 119.073029 0.169 120.047806 0.197 120.080978 0.234 127.086708 0.174 128.094879 0.114 128.107422 0.16 130.065475 0.87 131.060806 1.103 132.068451 1.622 132.081024 1.564 133.052673 0.306 133.057098 0.182 133.076202 47.791 133.088104 0.112 133.094986 0.322 133.099854 0.375 133.106552 0.162 134.027191 0.227 134.060333 0.518 134.083908 0.639 134.096115 0.132 135.026474 0.335 135.091934 0.11 136.042923 8.023 138.058578 10.841 141.115036 0.183 142.065491 0.549 142.122818 0.617 143.07309 0.369 144.081085 4.011 145.042969 0.181 145.07634 2.811 145.088623 0.2 146.071609 0.786 146.096756 0.435 147.091949 0.686 148.021866 0.362 148.087234 0.524 149.029709 2.151 149.710449 0.097 150.037521 0.454 153.070282 0.194 156.114243 0.195 156.138565 8.507 156.153687 0.124 157.063873 0.17 158.071426 0.715 158.084274 1.215 158.097015 0.151 159.058945 0.13 159.079041 1.116 159.092041 4.626 160.066666 0.401 160.099823 1.28 160.112747 0.206 161.072556 21.856001 161.106476 0.418 162.091843 0.23 163.03299 0.531 163.054428 0.127 164.038361 0.146 166.056732 0.148 170.096954 0.658 171.104675 0.372 172.112686 1.686 173.082047 1.028 173.107819 9.594 173.124405 0.092 173.51947 0.208 173.522583 0.182 173.530045 0.171 173.532242 0.152 174.067276 0.211 174.090607 0.279 175.033173 0.403 175.098404 1.167 176.082428 0.326 177.047943 0.155 185.108673 0.131 186.115646 1.828 186.149109 0.483 187.104202 0.114 187.123444 6.434 187.143585 0.116 188.085922 0.143 188.109039 0.209 188.131256 2.912 188.150742 0.105 189.139114 0.615 190.043839 13.637 191.051651 1.887 192.059433 5.999 201.077179 0.272 202.042664 0.116 202.123856 0.478 203.067123 0.2 204.150482 0.109 205.157806 0.469 207.070068 0.106 208.043549 0.112 211.053543 0.12 215.118881 0.143 217.134323 0.357 218.038879 0.157 218.1418 0.273 220.021896 0.098 220.036255 0.193 220.050278 0.655 220.060532 0.559 220.100815 90.891998 220.141037 0.557 220.151276 0.677 220.166077 0.27 221.102737 0.129 225.070038 0.594 232.145096 0.378 234.160873 0.418 236.078079 0.138 239.08551 0.087 243.150284 0.083 245.073761 0.242 245.132675 36.091999 250.114288 0.185 251.085556 1.956 253.064621 0.384 253.100281 0.089 254.067352 0.121 257.140533 3.201 257.171631 0.115 258.148254 8.64 258.179169 0.102 259.156128 6.226 261.106018 0.252 262.101959 0.279 268.112305 9.134 269.12027 0.741 271.181519 0.363 272.144409 0.203 273.19754 0.097 274.101807 6.678 275.109497 2.087 276.117462 1.893 285.137024 0.084 288.207306 0.14 289.215332 0.128 291.128387 5.621 291.167206 0.101 292.136292 1.806 293.107452 0.352 293.144196 0.881 301.11203 0.092 327.095367 0.789 337.133087 0.145 342.206085 0.086 349.133759 0.352 352.169952 0.152 360.174866 0.273 369.196716 0.634 375.185944 3.182 376.193665 5.64 377.201477 0.954 394.192322 0.74 428.179413 0.686 512.148804 0.133 512.236511 5.261 END IONS BEGIN IONS TITLE=CCMSLIB00010131920 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131920 SCANS=2196 41.038738 1.115 44.049587 1.937 53.002262 0.545 56.049561 0.255 57.069923 100.0 57.072773 1.283 57.0751 1.214 57.078465 0.37 58.065201 14.094 58.068085 0.243 58.072021 0.141 58.995041 0.167 59.990467 0.27 62.005936 0.107 67.054222 0.132 70.065208 0.336 71.073074 0.099 71.990463 0.132 72.080795 5.095 73.088646 0.257 76.008919 0.157 77.016899 0.347 79.054283 0.784 84.080788 0.393 85.064751 0.188 89.016914 0.352 91.054337 1.176 92.0495 0.124 95.049263 0.202 99.091881 0.131 100.075829 1.416 101.041992 0.429 102.091431 4.768 103.054298 0.37 104.049644 2.517 105.057312 0.314 105.069771 0.096 106.065254 13.42 106.082069 0.142 113.071205 0.242 115.054405 0.374 116.049721 0.611 117.05751 0.903 117.069954 0.266 118.019577 0.174 118.065277 5.537 119.049515 0.231 119.073029 0.169 120.080956 0.234 127.086708 0.174 128.094879 0.114 128.107422 0.16 130.065399 0.87 131.06076 1.103 132.068436 1.622 132.080994 1.564 133.052673 0.306 133.057098 0.182 133.076202 47.791 133.094986 0.322 133.099899 0.375 133.106552 0.162 134.027191 0.227 134.060242 0.518 134.083908 0.639 134.096115 0.132 135.026474 0.335 135.091797 0.108 136.042923 8.023 138.058563 3.752 141.115036 0.183 142.065506 0.549 142.122925 0.617 143.07309 0.369 144.08107 4.011 145.042969 0.181 145.076324 2.811 145.088623 0.2 146.071609 0.786 146.09671 0.435 147.091904 0.686 148.021866 0.362 148.087234 0.524 149.029678 2.151 150.037521 0.454 153.070282 0.194 156.114243 0.195 156.138565 8.507 157.063873 0.17 158.071426 0.715 158.08429 1.215 158.097015 0.151 159.058945 0.13 159.079041 1.116 159.092194 1.38 160.06665 0.401 160.099731 0.657 160.112747 0.206 161.071716 16.107 161.106262 0.217 163.03299 0.531 163.053864 0.116 164.038361 0.146 170.096985 0.658 171.104523 0.365 172.112625 1.686 173.082047 1.028 173.107819 9.594 173.530045 0.171 174.067276 0.211 174.090607 0.279 175.033157 0.403 175.098389 1.167 176.082443 0.326 177.047943 0.155 185.108673 0.131 186.116028 0.182 187.104202 0.114 187.123489 2.759 188.131302 0.927 189.139282 0.259 190.043839 13.637 191.051712 1.887 192.059464 5.999 201.077179 0.272 202.042664 0.116 202.123276 0.138 203.067123 0.2 218.038651 0.157 218.141937 0.12 220.100922 13.34 253.064911 0.33 257.140533 0.275 258.148285 2.097 258.179169 0.102 259.156189 1.02 262.102051 0.279 274.101898 2.115 275.109619 0.851 276.117188 0.193 291.128784 0.123 END IONS BEGIN IONS TITLE=CCMSLIB00010131921 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131921 SCANS=2197 41.038746 0.904 41.798168 0.102 41.800262 0.094 44.049644 0.222 53.002224 0.152 55.02335 0.206 55.026672 0.154 57.069958 79.514 57.072826 0.866 57.075111 0.761 57.078613 0.269 58.065243 1.228 72.080849 0.451 73.088737 0.105 77.016907 0.136 85.0653 0.104 101.042038 0.709 102.091415 1.348 106.065224 1.185 118.065544 0.263 120.047806 0.217 120.081024 0.11 130.065887 0.167 131.061035 0.213 132.068695 0.139 132.081116 0.569 133.076187 24.344999 133.099731 0.193 134.027176 0.147 134.060623 0.18 134.083893 0.192 135.092056 0.121 136.042908 4.339 138.058548 11.928 142.065399 0.115 142.122452 0.193 144.081055 1.522 145.076447 0.351 146.096848 0.263 147.091873 0.509 149.029755 1.128 156.138504 6.672 156.153687 0.136 158.084198 0.184 159.091965 5.09 160.066696 0.324 160.099838 1.409 161.072861 24.046 161.106445 0.46 162.091843 0.253 163.054932 0.139 166.056732 0.163 170.096893 0.29 171.104797 0.409 172.11264 1.791 173.082031 0.222 173.107788 1.946 173.124405 0.101 173.520035 0.209 173.532242 0.167 175.033249 0.127 175.098526 0.14 176.082413 0.126 186.11557 2.011 186.148895 0.29 187.123383 7.079 187.143585 0.127 188.085922 0.158 188.108582 0.23 188.131226 3.204 188.150742 0.115 189.139023 0.676 190.043793 6.203 191.051605 0.892 192.059372 5.048 202.123718 0.526 205.157806 0.516 207.070068 0.117 208.043549 0.124 211.053543 0.132 215.119049 0.157 217.13385 0.392 218.039291 0.096 218.14209 0.301 220.036331 0.202 220.050034 0.676 220.060257 0.42 220.100677 100.0 220.140839 0.613 220.151077 0.745 220.166061 0.297 221.102737 0.142 225.069839 0.654 232.144928 0.415 234.160721 0.46 236.077759 0.149 239.08551 0.096 243.150284 0.092 245.132507 10.976 250.114288 0.203 251.085434 2.152 253.064255 0.422 253.100281 0.098 254.067352 0.133 257.140411 3.223 258.148193 9.505 259.155975 6.85 261.105652 0.277 262.101807 0.174 268.112091 8.306 269.120087 0.815 271.181458 0.301 272.144348 0.223 274.101624 7.347 275.109375 2.296 276.117279 2.083 285.137024 0.092 289.214233 0.098 291.128143 5.488 292.136078 1.981 293.107147 0.388 293.144012 0.969 301.11203 0.101 327.095215 0.868 337.133087 0.16 342.206085 0.094 349.134064 0.265 360.174164 0.211 369.196472 0.254 375.185699 1.083 376.193329 5.68 377.19986 0.309 394.192474 0.151 428.179169 0.585 512.233032 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010131922 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131922 SCANS=2198 41.038799 0.222 41.686337 0.124 41.798222 0.114 41.80027 0.107 55.023376 0.201 55.026741 0.204 56.913494 0.15 56.91674 0.112 57.069977 40.709999 57.07272 0.419 57.076679 0.343 58.065243 0.231 61.281189 0.113 61.284569 0.105 101.042053 0.186 102.0914 0.255 106.065353 0.302 120.047806 0.107 132.081131 0.113 133.076294 5.695 133.088104 0.131 136.042984 0.683 138.05864 9.891 144.081375 0.35 147.092346 0.176 149.02977 0.168 149.710449 0.113 156.138626 7.599 159.092056 5.01 160.09993 0.341 161.073242 11.325 161.106812 0.192 171.104767 0.135 172.113052 0.508 173.108032 0.463 173.518967 0.242 173.522583 0.212 186.115753 0.941 186.149216 0.563 187.123535 3.131 188.110107 0.105 188.131302 0.937 189.139145 0.448 190.043961 2.215 191.050964 0.128 192.059525 0.694 202.124176 0.518 204.150482 0.127 215.118713 0.159 217.134918 0.337 218.140884 0.124 220.021896 0.114 220.036194 0.225 220.050507 0.763 220.06073 0.651 220.100937 100.0 220.141373 0.406 220.151489 0.695 220.166092 0.283 225.070587 0.253 232.145691 0.128 234.161072 0.379 236.0784 0.161 245.073761 0.282 245.132721 42.063999 251.085754 1.393 253.064957 0.138 257.140656 3.731 257.171631 0.135 258.148438 2.214 259.156311 4.596 261.106659 0.163 268.112457 10.645 269.120483 0.637 271.18158 0.423 272.14447 0.204 273.19754 0.113 274.102051 5.961 275.109802 0.565 276.117798 1.545 288.207306 0.163 289.216095 0.15 291.128571 6.551 291.167206 0.118 292.136475 2.105 293.10788 0.295 293.144653 0.442 327.095612 0.605 349.133545 0.41 352.169952 0.177 360.175385 0.318 369.196808 0.738 375.186035 3.709 376.19397 6.573 377.201965 1.112 394.192291 0.862 428.179626 0.799 512.148804 0.155 512.236633 6.131 END IONS BEGIN IONS TITLE=CCMSLIB00010131923 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131923 SCANS=2199 41.038738 1.115 44.049587 1.937 53.002262 0.545 56.049561 0.255 57.069923 100.0 57.072773 1.283 57.0751 1.214 57.07653 0.9 57.078465 0.37 57.080303 0.202 58.065201 14.094 58.068085 0.243 58.072021 0.141 58.995041 0.167 59.990467 0.27 62.005936 0.107 67.054222 0.132 70.065208 0.336 71.073074 0.099 71.990463 0.132 72.080795 5.095 73.088646 0.257 76.008919 0.157 77.016899 0.347 79.054283 0.784 84.080788 0.393 85.064751 0.188 89.016914 0.352 91.054337 1.176 92.0495 0.124 95.049263 0.202 99.091881 0.131 100.075829 1.416 101.041992 0.429 102.091431 4.768 103.054298 0.37 104.049644 2.517 105.057312 0.314 105.069771 0.096 106.065254 13.42 106.082069 0.142 113.071205 0.242 115.054405 0.374 116.049721 0.611 117.05751 0.903 117.069954 0.266 118.019577 0.174 118.065277 5.537 119.049515 0.231 119.073029 0.169 120.080956 0.234 127.086708 0.174 128.094879 0.114 128.107422 0.16 130.065399 0.87 131.06076 1.103 132.068436 1.622 132.080994 1.564 133.052673 0.306 133.057098 0.182 133.076202 47.791 133.094986 0.322 133.099899 0.375 133.106552 0.162 134.027191 0.227 134.060242 0.518 134.083908 0.639 134.096115 0.132 135.026474 0.335 135.091797 0.108 136.042923 8.023 138.058563 3.752 141.115036 0.183 142.065506 0.549 142.122925 0.617 143.07309 0.369 144.08107 4.011 145.042969 0.181 145.076324 2.811 145.088623 0.2 146.071609 0.786 146.09671 0.435 147.091904 0.686 148.021866 0.362 148.087234 0.524 149.029678 2.151 150.037521 0.454 153.070282 0.194 156.114243 0.195 156.138565 8.507 157.063873 0.17 158.071426 0.715 158.08429 1.215 158.097015 0.151 159.058945 0.13 159.079041 1.116 159.092194 1.38 160.06665 0.401 160.099731 0.657 160.112747 0.206 161.071716 16.107 161.106262 0.217 163.03299 0.531 163.053864 0.116 164.038361 0.146 170.096985 0.658 171.104523 0.365 172.112625 1.686 173.082047 1.028 173.107819 9.594 173.530884 0.171 174.067276 0.211 174.090607 0.279 175.033157 0.403 175.098389 1.167 176.082443 0.326 177.047943 0.155 185.108673 0.131 186.116028 0.182 187.104202 0.114 187.123489 2.759 188.131302 0.927 189.139282 0.259 190.043839 13.637 191.051712 1.887 192.059464 5.999 201.077179 0.272 202.042664 0.116 202.123276 0.138 203.067123 0.2 218.038651 0.157 218.141937 0.12 220.100937 13.34 253.064911 0.33 257.140533 0.275 258.148285 2.097 258.179169 0.102 259.156189 1.02 262.102051 0.279 274.101898 2.115 275.109619 0.851 276.117188 0.193 291.128784 0.123 END IONS BEGIN IONS TITLE=CCMSLIB00010131924 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131924 SCANS=2200 41.038746 0.904 41.798168 0.102 41.800262 0.094 44.049644 0.222 53.002224 0.152 55.02335 0.206 55.026672 0.154 57.069958 79.514 57.072826 0.866 57.075111 0.761 57.07655 0.666 57.078613 0.269 57.080223 0.148 58.065243 1.228 72.080849 0.451 73.088737 0.105 77.016907 0.136 85.0653 0.104 101.042038 0.709 102.091415 1.348 106.065224 1.185 118.065544 0.263 120.047806 0.217 120.081024 0.11 130.065887 0.167 131.061035 0.213 132.068695 0.139 132.081116 0.569 133.076187 24.344999 133.099731 0.193 134.027176 0.147 134.060623 0.18 134.083893 0.192 135.092056 0.121 136.042908 4.339 138.058548 11.928 142.065399 0.115 142.122452 0.193 144.081055 1.522 145.076447 0.351 146.096848 0.263 147.091873 0.509 149.029755 1.128 156.138504 6.672 156.153687 0.136 158.084198 0.184 159.091965 5.09 160.066696 0.324 160.099838 1.409 161.072861 24.046 161.106445 0.46 162.091843 0.253 163.054932 0.139 166.056732 0.163 170.096893 0.29 171.104797 0.409 172.11264 1.791 173.082031 0.222 173.107788 1.946 173.124405 0.101 173.520035 0.209 175.033249 0.127 175.098526 0.14 176.082413 0.126 186.11557 2.011 186.148895 0.29 187.123383 7.079 187.143585 0.127 188.085922 0.158 188.108582 0.23 188.131226 3.204 188.150742 0.115 189.139023 0.676 190.043793 6.203 191.051605 0.892 192.059372 5.048 202.123718 0.526 205.157806 0.516 207.070068 0.117 208.043549 0.124 211.053543 0.132 215.119049 0.157 217.13385 0.392 218.039291 0.096 218.14209 0.301 220.036331 0.202 220.050034 0.676 220.060257 0.42 220.100677 100.0 220.140839 0.613 220.151077 0.745 220.166061 0.297 221.102737 0.142 225.069839 0.654 232.144928 0.415 234.160721 0.46 236.077759 0.149 239.08551 0.096 243.150284 0.092 245.132507 10.976 250.114288 0.203 251.085434 2.152 253.064255 0.422 253.100281 0.098 254.067352 0.133 257.140411 3.223 258.148193 9.505 259.155975 6.85 261.105652 0.277 262.101807 0.174 268.112091 8.306 269.120087 0.815 271.181458 0.301 272.144348 0.223 274.101624 7.347 275.109375 2.296 276.117279 2.083 285.137024 0.092 289.214233 0.098 291.128143 5.488 292.136078 1.981 293.107147 0.388 293.144012 0.969 301.11203 0.101 327.095215 0.868 337.133087 0.16 342.206085 0.094 349.134064 0.265 360.174164 0.211 369.196472 0.254 375.185699 1.083 376.193329 5.68 377.19986 0.309 394.192474 0.151 428.179169 0.585 512.233032 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010131925 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib Racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131925 SCANS=2201 41.038799 0.222 41.686337 0.124 41.798222 0.114 41.80027 0.107 55.023376 0.201 55.026741 0.204 56.913494 0.15 56.91674 0.112 57.069981 40.709999 57.07272 0.419 57.076679 0.343 58.065243 0.231 61.281189 0.113 61.284569 0.105 101.042053 0.186 102.0914 0.255 106.065353 0.302 120.047806 0.107 132.081131 0.113 133.076294 5.695 133.088104 0.131 136.042984 0.683 138.05864 9.891 144.081375 0.35 147.092346 0.176 149.02977 0.168 149.710449 0.113 156.138626 7.599 159.092056 5.01 160.09993 0.341 161.073242 11.325 161.106812 0.192 171.104767 0.135 172.113052 0.508 173.108032 0.463 173.522583 0.212 186.115753 0.941 186.149216 0.563 187.123535 3.131 188.110107 0.105 188.131302 0.937 189.139145 0.448 190.043961 2.215 191.050964 0.128 192.059525 0.694 202.124176 0.518 204.150482 0.127 215.118713 0.159 217.134918 0.337 218.140884 0.124 220.021896 0.114 220.036194 0.225 220.050507 0.763 220.06073 0.651 220.100937 100.0 220.141373 0.406 220.151489 0.695 220.166092 0.283 225.070587 0.253 232.145691 0.128 234.161072 0.379 236.0784 0.161 245.073761 0.282 245.132721 42.063999 251.085754 1.393 253.064957 0.138 257.140656 3.731 257.171631 0.135 258.148438 2.214 259.156311 4.596 261.106659 0.163 268.112457 10.645 269.120483 0.637 271.18158 0.423 272.14447 0.204 273.19754 0.113 274.102051 5.961 275.109802 0.565 276.117798 1.545 288.207306 0.163 289.216095 0.15 291.128571 6.551 291.167206 0.118 292.136475 2.105 293.10788 0.295 293.144653 0.442 327.095612 0.605 349.133545 0.41 352.169952 0.177 360.175385 0.318 369.196808 0.738 375.186035 3.709 376.193939 6.573 377.201965 1.112 394.192291 0.862 428.179626 0.799 512.148804 0.155 512.236633 6.131 END IONS BEGIN IONS TITLE=CCMSLIB00010131926 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131926 SCANS=2202 40.515537 0.111 40.762688 0.218 42.033806 2.815 42.035877 0.114 44.049438 0.158 51.022972 0.077 52.018234 0.266 53.038628 0.692 55.017883 0.518 57.069706 0.165 60.9865 0.165 61.007332 0.067 61.010582 0.418 62.015125 0.557 63.022942 13.928 64.018188 3.387 66.033859 0.116 67.054039 0.664 68.0131 0.076 78.997025 0.243 79.02124 0.106 80.049477 1.014 81.033501 3.256 82.064926 1.313 84.068802 0.441 84.073891 0.292 84.080711 100.0 84.085938 1.987 84.089851 1.424 84.092484 1.019 84.095924 0.365 84.099258 0.215 89.026001 0.054 90.030472 0.116 90.033836 30.167999 90.0364 0.448 93.044762 0.115 94.02874 0.105 97.007568 0.498 106.028778 0.233 107.01281 0.065 107.060394 2.309 108.044418 1.086 116.037003 0.142 117.042068 0.062 117.044754 26.884001 117.047585 0.368 117.049835 0.246 118.040001 0.054 118.052895 0.091 121.039703 0.121 124.039383 0.133 131.06044 0.077 135.049179 0.059 135.052277 0.058 135.055344 10.836 135.057785 0.096 135.061371 0.08 139.000931 0.12 141.016129 0.06 141.987564 0.083 144.055801 0.106 145.032913 0.129 145.039749 19.746 145.044128 0.136 145.046356 0.153 145.050964 20.563 145.057632 0.164 146.048004 0.137 149.68512 0.058 149.699921 0.064 149.703644 0.13 149.707535 0.156 149.711349 0.201 149.713409 0.064 149.716187 0.274 149.718613 0.273 149.723358 0.184 149.727127 0.133 149.730972 0.099 149.734512 0.055 157.011002 0.973 162.034424 0.413 162.041183 0.251 162.058304 0.089 162.066345 59.952 162.091797 0.421 162.098099 0.517 162.106995 0.191 163.026428 0.058 163.030594 0.053 163.037613 0.148 163.039932 0.185 163.042221 0.641 163.050308 93.411003 163.058304 0.668 163.060715 0.285 163.063126 0.091 163.065445 0.091 163.07193 0.055 163.082535 0.334 165.054489 0.171 166.995621 0.515 171.092102 0.207 173.52298 0.112 173.52562 0.098 185.006149 0.503 245.140045 11.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131927 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131927 SCANS=2203 40.515537 0.111 42.033806 2.815 42.035877 0.114 44.049438 0.158 57.069706 0.165 61.010471 0.213 67.054039 0.664 82.064926 1.313 84.068802 0.441 84.073891 0.292 84.080711 100.0 84.085938 1.987 84.089851 1.424 84.092484 1.019 84.095924 0.365 84.099258 0.215 90.033745 0.674 107.060272 0.918 117.044762 1.745 135.055359 3.636 139.000931 0.12 145.039749 6.096 145.051193 6.931 157.01091 0.324 162.034424 0.413 162.040924 0.251 162.06636 59.952 162.091797 0.421 162.098099 0.517 162.106995 0.191 163.050369 50.905998 163.082535 0.334 165.054062 0.111 166.995743 0.515 171.092102 0.207 173.52211 0.112 185.00621 0.503 245.140045 11.365 END IONS BEGIN IONS TITLE=CCMSLIB00010131928 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131928 SCANS=2204 42.033772 3.167 42.035877 0.129 44.049438 0.178 57.069706 0.186 61.010471 0.24 67.054039 0.747 82.064926 1.478 84.073891 0.328 84.080559 100.0 84.086327 2.235 84.089493 1.602 84.092224 1.022 84.095802 0.411 84.099068 0.205 90.033745 0.758 107.060272 1.033 117.044762 1.963 135.055359 4.091 139.000931 0.135 145.039673 6.858 145.051193 7.798 157.01091 0.364 162.066437 0.191 163.0504 57.271999 163.082855 0.376 165.054062 0.125 171.092102 0.233 173.52211 0.126 END IONS BEGIN IONS TITLE=CCMSLIB00010131929 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131929 SCANS=2205 40.515537 0.125 42.034164 0.15 84.068802 0.498 84.080803 100.0 84.085678 1.892 84.090141 0.957 84.09259 0.87 84.096176 0.337 84.099327 0.157 145.040192 0.693 162.034424 0.465 162.041 0.283 162.066391 66.315002 162.091843 0.409 162.098129 0.508 162.107117 0.179 163.050385 10.334 166.995697 0.581 185.006241 0.568 245.140076 12.819 END IONS BEGIN IONS TITLE=CCMSLIB00010131930 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131930 SCANS=2206 42.0341 0.162 84.080765 100.0 84.085732 1.67 84.090111 1.004 84.092636 1.019 84.095833 0.313 84.099373 0.215 145.040115 0.399 162.034424 0.38 162.040848 0.228 162.066315 59.952 162.091751 0.421 162.098083 0.517 162.106888 0.191 163.050308 23.639999 163.081879 0.161 166.995804 0.429 185.006165 0.468 245.139908 2.738 END IONS BEGIN IONS TITLE=CCMSLIB00010131931 PEPMASS=328.131 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=MCE-DRUG NAME=865362-74-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1 INCHI=InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) INCHIAUX=XVECMUKVOMUNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131931 SCANS=2207 43.029106 1.036 51.022968 1.723 52.018177 0.716 62.01516 0.263 62.018425 0.635 63.022923 1.134 64.030716 0.371 65.038559 1.619 66.033768 0.545 67.028969 0.531 67.041618 0.273 74.015068 0.486 75.022903 2.034 76.018158 0.777 76.030823 0.265 77.002144 0.348 77.02594 0.313 77.03849 0.791 78.033783 2.927 79.028969 1.185 79.041595 1.209 80.049393 1.137 87.022888 0.826 88.018127 0.551 88.030716 0.871 89.038544 5.192 90.033829 0.513 90.046364 0.574 91.041626 1.579 91.054207 0.736 92.049454 0.946 93.044556 0.522 93.057289 1.518 94.039902 2.155 95.049095 2.301 96.04435 5.463 98.015091 0.665 99.010361 0.283 99.022919 1.026 100.018143 1.726 101.038628 0.407 102.033806 0.957 103.029068 0.776 103.041626 0.367 104.024261 0.752 104.036827 0.347 104.049408 3.935 105.031998 0.603 105.044655 9.617 110.059975 2.895 111.022934 0.516 113.025917 0.264 113.038559 0.385 114.033806 4.953 115.041626 1.792 115.054207 1.543 116.049454 7.538 117.044716 0.848 117.057274 1.841 118.052528 2.693 118.065109 0.538 119.049133 1.327 119.060371 1.266 120.044365 0.86 121.03968 0.966 121.050804 2.689 122.015068 0.656 123.022903 0.29 124.018303 0.282 126.033821 2.381 127.028923 0.248 127.041641 1.342 128.036774 0.37 128.049423 4.113 129.044708 3.12 129.056992 0.528 130.039978 0.772 130.052704 0.572 131.060349 3.249 132.044357 0.621 132.068176 3.173 133.039703 0.557 134.01503 0.246 134.060028 3.255 135.022903 0.246 135.055283 0.967 137.038605 0.555 138.033875 0.501 139.054245 1.498 140.049469 1.801 141.044754 2.251 141.057297 2.846 142.052567 5.363 142.065186 2.321 143.047836 0.354 143.060394 9.185 144.044388 1.377 144.055618 1.189 146.015091 0.396 146.059967 1.001 146.071259 0.508 147.055099 1.209 149.038849 0.283 149.713272 0.278 149.715256 1.074 149.717926 0.752 150.046402 1.327 151.041855 0.25 152.036972 0.462 152.049484 2.167 152.062088 0.54 153.044739 5.965 154.039978 3.022 154.052567 2.437 154.065048 0.378 155.046494 0.53 155.060364 22.048 156.055603 7.525 156.068237 1.101 157.063461 2.742 158.071503 0.841 159.055328 2.871 161.038651 0.963 161.070999 0.279 162.033737 0.314 162.046524 0.54 163.054276 2.073 164.049561 1.77 164.062012 0.44 165.044678 0.813 165.057404 0.358 165.070038 0.609 166.052597 0.626 166.065277 0.55 167.047943 0.867 167.060272 1.471 167.073135 2.579 168.055725 13.445 168.068359 5.853 168.081009 3.521 169.063583 17.631001 169.076233 4.978 170.054855 0.636 170.060165 0.513 170.071365 46.139 170.079834 0.368 170.08873 0.612 171.05545 1.816 171.066772 1.848 171.915466 0.648 172.050735 0.349 173.517639 0.591 173.521606 0.336 173.52449 0.774 173.526398 0.533 174.046555 1.822 175.041794 0.855 176.06218 1.212 177.057449 0.778 177.070267 0.307 178.040146 0.383 178.065338 0.921 179.047928 1.66 179.060501 0.955 180.055756 32.485001 180.081085 1.639 181.05098 1.651 181.063599 8.206 181.07608 0.773 182.058884 0.378 183.066666 2.184 184.074615 0.884 185.038773 0.463 186.033951 0.544 186.046387 0.344 186.066254 0.345 187.041809 0.45 187.054352 0.999 188.049622 2.48 189.044754 0.354 189.057404 0.721 189.070023 0.416 189.926025 1.004 190.065231 2.192 191.060562 0.699 191.073059 2.049 192.068161 1.66 192.081024 0.477 193.064957 0.63 193.073868 0.966 193.076385 0.26 193.089035 1.676 194.060196 0.669 194.068436 0.59 194.084244 1.234 195.066635 8.461 196.074448 9.185 197.082428 1.81 198.077087 0.475 199.041855 1.275 201.057541 1.143 202.065308 0.958 203.060379 0.879 203.073166 0.813 204.055588 0.356 204.068619 0.262 204.081146 0.905 205.076279 1.17 207.066483 0.64 207.091537 0.491 209.070282 1.139 213.045029 0.492 214.065445 0.547 215.060944 0.422 216.068466 0.49 218.060349 0.485 218.084106 2.023 219.076233 0.494 219.092758 0.833 220.07608 0.44 220.086334 0.678 221.082291 0.951 223.085709 1.242 224.080826 2.364 224.093109 0.331 225.083527 0.352 225.088577 49.604 225.10144 0.346 226.052734 0.414 227.060699 0.719 228.055786 0.381 228.068512 0.827 229.076294 5.79 230.071472 1.403 230.084244 0.54 231.07959 0.736 231.091797 5.398 232.087311 2.556 233.095139 1.844 234.102829 2.054 242.084122 0.478 243.081085 0.785 244.08786 1.465 246.102829 4.443 249.929489 1.275 256.087433 4.205 257.094696 3.013 258.101562 2.343 259.098206 1.192 269.082642 1.605 270.103058 0.494 271.098022 3.898 273.113647 0.932 281.08316 0.727 282.090424 2.418 283.097809 0.985 284.093903 0.844 298.109497 1.447 328.130585 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131932 PEPMASS=328.131 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=MCE-DRUG NAME=865362-74-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1 INCHI=InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) INCHIAUX=XVECMUKVOMUNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131932 SCANS=2208 43.029106 1.036 51.023026 0.53 52.018116 0.716 62.018425 0.635 65.03849 0.621 66.033768 0.545 67.028969 0.531 77.038414 0.791 78.033752 2.927 79.028969 1.185 79.041565 1.209 80.049393 1.137 92.049431 0.946 93.044556 0.522 93.057304 1.518 94.039902 2.155 95.048973 0.944 96.044266 5.463 104.024261 0.752 104.0494 3.935 105.031998 0.603 105.044647 9.617 110.059967 2.895 115.054222 1.543 116.049431 2.559 117.057228 1.841 118.052635 0.775 118.065109 0.538 119.060379 1.266 121.050804 2.689 128.049408 4.113 129.044678 1.535 129.056564 0.528 130.052872 0.572 131.060333 3.249 132.068161 3.173 134.059967 1.509 135.055237 0.494 140.04953 0.514 141.057297 2.846 142.052521 1.982 142.065216 2.321 143.06041 8.447 144.055542 1.189 146.059784 0.861 146.071259 0.508 147.054596 1.209 152.049545 2.167 153.044693 2.245 154.052505 0.964 155.046494 0.53 155.060318 11.098 156.055527 3.024 156.068527 0.603 157.063431 2.742 158.071533 0.841 165.044418 0.8 167.060089 1.471 167.073257 2.386 168.055313 1.529 168.068497 2.738 168.08139 1.292 169.063461 10.303 169.076767 1.499 170.054855 0.636 170.071335 20.914 170.08873 0.612 171.067001 1.144 171.915466 0.648 173.517639 0.591 173.526367 0.533 179.047943 0.855 180.055725 14.184 180.082047 0.499 181.063614 4.849 183.06665 2.184 184.074615 0.884 189.926025 1.004 192.06749 0.56 193.073868 0.966 193.089081 1.676 194.068436 0.59 194.084244 1.234 195.06662 8.461 196.074432 9.185 197.082428 1.81 198.077087 0.475 204.081421 0.634 205.076431 1.17 207.066483 0.64 207.091537 0.491 209.070282 1.139 218.084106 2.023 219.076233 0.494 219.092758 0.833 220.086334 0.678 221.082291 0.951 223.085709 1.242 224.081055 1.439 225.088669 27.035999 229.076279 1.722 231.091599 3.522 232.087357 2.556 233.095261 1.844 234.102844 2.054 242.084122 0.478 243.081085 0.785 244.08786 1.465 246.102829 4.443 249.929489 1.275 256.087433 4.205 257.094696 3.013 258.101562 2.343 259.098206 1.192 269.082642 1.605 270.103058 0.494 271.098022 3.898 273.113647 0.932 281.08316 0.727 282.090424 2.418 283.097809 0.985 284.093903 0.844 298.109497 1.447 328.130585 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131933 PEPMASS=328.131 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=MCE-DRUG NAME=865362-74-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1 INCHI=InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) INCHIAUX=XVECMUKVOMUNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131933 SCANS=2209 43.029106 3.831 51.023026 1.959 52.018116 2.649 62.018425 2.35 65.03849 2.296 66.033768 2.014 67.028969 1.965 77.038414 2.926 78.033752 10.825 79.028969 4.383 79.041565 4.47 80.049393 4.205 92.049431 3.5 93.044556 1.932 93.057304 5.614 94.039902 7.97 95.048973 3.493 96.044266 20.204 104.024261 2.78 104.0494 14.553 105.031998 2.23 105.044647 35.570999 110.059967 10.707 115.054222 5.708 116.049431 9.466 117.057228 6.809 118.052635 2.868 118.065109 1.991 119.060379 4.684 121.050804 9.946 128.049408 15.212 129.044678 5.677 129.056564 1.952 130.052872 2.115 131.060333 12.019 132.068161 11.735 134.059967 5.582 135.055237 1.828 140.04953 1.899 141.057297 10.527 142.052521 7.33 142.065216 8.585 143.06041 31.245001 144.055542 4.399 146.059784 3.186 146.071259 1.88 147.054596 4.472 152.049545 8.016 153.044693 8.305 154.052505 3.566 155.046494 1.96 155.060318 41.048 156.055527 11.186 156.068527 2.229 157.063431 10.142 158.071533 3.11 165.044418 2.958 167.060089 5.442 167.073257 8.823 168.055313 5.656 168.068497 10.128 168.08139 4.779 169.063461 38.106998 169.076767 5.545 170.054855 2.352 170.071335 77.353996 170.08873 2.265 171.067001 4.23 171.915466 2.397 173.526367 1.973 179.047943 3.162 180.055725 52.463001 180.082047 1.845 181.063614 17.936001 183.06665 8.08 184.074615 3.269 189.926056 1.93 192.06749 2.07 193.073868 3.574 193.089081 6.2 194.068436 2.182 194.084244 4.565 195.06662 31.292999 196.074432 33.972 197.082428 6.695 198.077087 1.756 204.081421 2.345 205.076431 4.327 207.066483 2.366 207.091537 1.818 209.070282 4.211 218.084106 7.483 219.076233 1.827 219.092758 3.082 220.086334 2.507 221.082291 3.518 223.085709 4.595 224.081055 5.323 225.088669 100.0 229.076279 6.37 231.091599 13.027 232.087357 9.455 233.095261 6.82 234.102844 7.598 242.084122 1.769 243.081085 2.902 244.08786 5.417 246.102829 16.434999 256.087433 15.554 257.094696 11.145 258.101562 8.666 259.098206 4.407 269.082642 5.937 270.103058 1.829 271.098022 14.417 273.113647 3.446 281.08316 2.69 282.090424 8.944 283.097809 3.644 284.093903 3.122 298.109497 5.351 328.130646 11.089 END IONS BEGIN IONS TITLE=CCMSLIB00010131934 PEPMASS=328.131 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=MCE-DRUG NAME=865362-74-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1 INCHI=InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) INCHIAUX=XVECMUKVOMUNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131934 SCANS=2210 173.517639 0.591 189.92601 1.004 225.088654 0.729 249.929489 1.275 328.130585 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131935 PEPMASS=328.131 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=MCE-DRUG NAME=865362-74-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1 INCHI=InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23) INCHIAUX=XVECMUKVOMUNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131935 SCANS=2211 43.02911 3.831 51.022995 1.899 52.018108 2.649 62.018414 2.249 65.03849 2.296 67.028938 1.793 77.038422 2.926 78.033752 10.825 79.029083 2.451 79.041557 4.47 80.049423 4.205 92.049355 3.5 93.044441 1.773 93.05732 5.614 94.039902 6.265 95.048996 2.761 96.04425 18.641001 104.024338 2.086 104.049423 13.907 105.031998 2.23 105.044655 35.570999 110.059975 8.51 115.054253 5.708 116.049431 9.466 117.057297 6.599 118.052765 2.796 119.060219 4.492 121.050781 9.946 128.049362 15.212 129.04454 4.771 129.056564 1.952 130.052521 2.017 131.060349 12.019 132.06813 10.168 134.060104 3.502 140.04953 1.899 141.057327 10.238 142.052429 6.314 142.06514 8.465 143.060425 31.245001 144.055771 2.576 146.059875 2.143 147.054611 4.472 152.049606 7.274 153.044785 8.305 154.052521 3.566 155.060318 41.048 156.055588 11.186 156.068527 2.187 157.063538 7.543 158.071777 2.308 165.044403 2.958 167.06015 4.669 167.073273 8.823 168.055222 5.411 168.068542 10.128 168.081451 4.345 169.063477 38.106998 169.076752 5.31 170.054855 1.927 170.071335 74.295998 170.088516 2.265 171.066986 2.397 171.915512 2.397 179.047913 3.162 180.055756 50.014999 180.082047 1.845 181.063583 14.749 183.066574 8.036 184.074646 3.214 193.074341 3.574 193.089142 5.277 194.084152 4.565 195.06662 31.292999 196.074448 33.972 197.082489 6.695 198.077087 1.756 204.08194 2.007 205.076157 4.327 207.066498 1.767 207.091537 1.818 209.07019 4.211 218.084091 7.483 219.076233 1.827 219.093765 2.856 220.086258 2.507 221.082489 3.518 223.085693 4.595 224.081329 5.323 225.088654 100.0 229.076157 6.37 231.091614 13.027 232.087646 9.455 233.095383 6.505 234.102585 7.598 242.084122 1.769 243.081741 2.902 244.087723 5.417 246.102783 16.434999 256.087555 15.554 257.094574 11.145 258.101837 8.666 259.097961 4.407 269.083008 5.937 270.103607 1.814 271.0979 14.417 273.113647 3.446 281.083008 2.69 282.090393 8.944 283.097351 3.644 284.09375 3.122 298.109711 5.351 328.130737 11.089 END IONS BEGIN IONS TITLE=CCMSLIB00010131936 PEPMASS=450.202 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=MCE-DRUG NAME=Iberdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 INCHIAUX=IXZOHGPZAQLIBH-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131936 SCANS=2212 50.015171 2.784 50.020691 0.62 50.023727 0.751 51.02298 7.739 52.030807 5.147 53.038628 2.27 55.017887 1.211 58.065029 1.088 63.022949 2.678 65.038574 8.892 68.025681 0.392 68.049492 0.486 69.033432 0.444 75.022942 0.305 76.030724 1.259 77.038574 4.284 78.046371 36.951 78.048424 0.538 79.054207 1.249 80.049438 0.997 82.028679 1.367 84.044281 1.745 86.059853 7.891 88.075462 1.926 89.038574 0.82 90.046333 0.321 91.054214 29.122 91.056793 0.469 93.033524 0.307 95.049141 22.472 96.044411 0.526 98.06015 0.544 102.046371 1.271 103.054199 34.160999 104.049461 1.083 104.061943 100.0 104.06514 0.74 104.069145 2.032 104.074348 0.887 104.078148 1.053 105.044716 3.497 105.069786 14.93 105.078178 0.499 107.049141 1.961 115.054199 5.037 116.062035 0.654 117.057266 0.669 117.069878 0.397 118.065109 5.601 119.049164 0.389 120.044395 2.379 124.039268 4.864 126.054901 0.278 128.062057 1.122 129.069916 0.573 130.06514 0.84 131.049133 2.841 131.085602 0.42 132.044449 0.532 132.080826 0.336 133.052261 0.822 139.054337 1.207 141.069916 2.274 143.072998 1.974 143.085526 0.561 144.080933 0.955 145.064743 0.245 148.039307 3.198 149.700912 0.329 149.71077 0.263 149.714188 0.621 149.716568 1.142 149.718704 0.328 149.723709 0.262 149.726746 0.402 150.05481 1.298 152.062119 1.849 153.057343 0.401 153.06987 1.356 156.080963 0.308 157.088684 0.301 158.096497 5.585 159.08046 0.26 160.039261 0.584 161.047028 0.62 163.054398 1.739 164.062195 2.634 165.070023 23.948 166.077866 10.805 167.07309 1.178 167.085587 0.272 168.057236 0.345 168.080933 2.72 169.065033 0.385 173.515732 0.587 173.521698 0.365 173.524094 0.964 173.526855 0.485 176.06218 0.56 177.070099 0.457 178.07785 8.162 179.085693 11.712 180.080856 0.977 180.093521 0.411 181.065018 0.455 181.08876 0.347 181.101349 6.179 185.038666 0.34 185.083694 0.408 186.046524 0.728 186.055878 0.634 186.091476 29.459999 187.054413 4.648 188.06221 1.678 189.070007 11.27 190.065323 1.291 190.077805 0.925 190.122375 5.407 191.07309 0.676 191.085678 1.928 191.130341 3.879 192.057098 0.242 192.093445 0.268 194.072769 4.82 196.112457 0.571 202.074066 0.602 203.082367 0.65 204.081039 0.306 205.065048 0.324 206.0728 0.332 206.096542 0.788 207.080719 6.93 208.075943 0.436 208.088455 0.93 209.084 0.781 209.096359 39.662998 216.081131 0.411 217.065079 0.515 219.068115 0.566 223.075516 0.728 224.107315 4.675 230.068817 0.872 231.076599 0.912 234.091766 1.356 235.075623 40.540001 237.078964 1.434 248.070984 1.105 252.102127 39.471001 252.11792 0.248 254.117661 1.302 258.063446 0.806 259.071655 0.866 270.112976 2.295 290.118195 8.893 307.145447 0.838 318.112091 1.151 335.138824 7.223 336.123871 0.624 363.134064 5.058 450.20224 33.866001 END IONS BEGIN IONS TITLE=CCMSLIB00010131937 PEPMASS=450.202 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=MCE-DRUG NAME=Iberdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 INCHIAUX=IXZOHGPZAQLIBH-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131937 SCANS=2213 50.020691 0.62 50.023727 0.751 58.065029 1.088 78.046249 4.334 82.028572 0.787 84.044281 1.745 86.059853 7.891 88.075462 1.926 91.054123 4.424 98.06015 0.544 103.054146 3.797 104.06189 100.0 104.069145 2.032 104.074348 0.887 104.078148 1.053 105.069756 14.93 105.078178 0.499 115.054092 1.87 118.064972 1.091 124.039169 1.299 131.049057 1.089 141.069901 0.844 144.080933 0.955 148.039352 3.198 150.05481 1.298 158.096634 1.077 165.069901 1.909 166.077896 3.064 168.080994 0.775 173.515732 0.587 173.52533 0.951 178.077988 0.561 179.085876 3.474 181.10141 6.179 186.056244 0.634 186.091461 28.496 190.122375 5.407 191.085693 1.811 191.130341 3.879 194.072845 2.009 196.112808 0.56 202.074066 0.602 203.082367 0.65 207.080841 4.389 209.096375 26.584 223.075516 0.728 224.107376 4.675 230.068817 0.872 231.076599 0.912 234.092209 0.918 235.075745 20.048 237.079651 0.681 248.070984 1.105 252.102173 35.544998 254.117661 1.302 258.063446 0.806 259.071655 0.866 270.112976 2.295 290.118195 8.893 307.145447 0.838 318.112091 1.151 335.138824 7.223 336.123871 0.624 363.134064 5.058 450.20224 33.866001 END IONS BEGIN IONS TITLE=CCMSLIB00010131938 PEPMASS=450.202 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=MCE-DRUG NAME=Iberdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 INCHIAUX=IXZOHGPZAQLIBH-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131938 SCANS=2214 58.065033 1.088 78.046219 4.334 82.028572 0.787 84.044258 1.538 86.059868 5.061 88.075455 1.038 91.054108 4.424 103.054123 3.797 104.061882 100.0 104.069252 2.032 104.074348 0.887 104.078148 1.053 105.069756 14.93 115.054092 1.87 118.064972 1.091 124.039169 1.299 131.049057 1.089 141.069901 0.844 144.080917 0.764 148.039383 3.198 150.05481 1.298 158.096634 1.077 165.069901 1.909 166.077896 3.064 168.080994 0.775 173.526398 0.646 178.077988 0.561 179.085968 3.474 181.101471 6.179 186.056244 0.634 186.091583 13.369 191.085678 1.811 194.072845 2.009 196.112808 0.56 202.074066 0.602 203.082367 0.65 207.080917 4.389 209.096542 20.129999 223.075516 0.728 224.107452 3.644 230.068787 0.809 231.076584 0.688 234.092209 0.918 235.075958 16.813 237.079651 0.681 248.070984 1.105 252.1026 15.463 290.118683 5.007 END IONS BEGIN IONS TITLE=CCMSLIB00010131939 PEPMASS=450.202 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=MCE-DRUG NAME=Iberdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 INCHIAUX=IXZOHGPZAQLIBH-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131939 SCANS=2215 50.020691 1.83 50.023727 2.216 86.059509 4.115 88.075241 1.687 104.061562 3.773 173.515732 1.735 186.091583 2.997 190.122253 15.965 191.130005 9.762 209.096039 3.532 252.101471 4.454 335.138397 7.786 363.134033 14.935 450.20224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131940 PEPMASS=450.202 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=MCE-DRUG NAME=Iberdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1 INCHIAUX=IXZOHGPZAQLIBH-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131940 SCANS=2216 58.065022 1.182 78.046394 1.78 84.044296 3.024 86.059898 13.674 88.075531 3.338 91.054176 2.495 98.06015 0.943 103.054276 1.189 104.061913 100.0 104.068901 1.575 105.069756 21.367001 105.078178 0.865 144.080948 1.655 148.039276 2.711 173.524597 1.649 179.085571 1.663 181.101257 3.719 186.0914 49.382999 190.122589 5.254 191.085709 1.252 191.130615 6.722 207.080643 2.646 209.096268 46.069 224.107315 8.102 230.068848 1.511 231.076599 1.581 235.075577 34.742001 252.10202 61.597 254.117661 2.256 258.063446 1.397 259.071655 1.501 270.112976 3.977 290.11792 15.411 307.145447 1.453 318.112091 1.995 335.138977 12.517 336.123871 1.082 363.134094 5.884 END IONS BEGIN IONS TITLE=CCMSLIB00010131941 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131941 SCANS=2217 43.029152 0.954 45.044807 0.76 51.022976 3.715 52.018223 0.521 55.029106 4.15 57.013523 2.119 61.519447 0.253 63.022923 0.351 65.013428 0.293 67.029053 1.119 70.03997 0.918 74.015121 0.221 75.022919 4.076 76.018158 2.983 77.002167 0.353 77.01342 1.163 77.038574 0.582 78.033821 0.696 82.03997 1.012 83.029129 4.557 89.026047 0.192 89.038567 1.051 90.033829 0.277 92.049461 0.431 95.049141 0.432 96.044365 0.517 98.040031 0.189 99.010338 0.198 99.022926 1.49 100.018166 6.069 101.013428 0.296 101.038605 0.285 102.033813 2.673 103.029076 0.701 104.024315 0.332 105.044731 0.23 107.029182 0.19 108.024406 0.562 109.028404 0.522 109.044769 0.377 111.02404 0.314 112.031898 2.866 116.049477 1.483 117.020798 0.186 117.044655 0.377 118.028755 0.755 119.029213 0.271 120.024399 0.408 120.044388 2.376 121.039665 0.47 121.04483 0.406 122.040024 0.399 123.024078 0.664 123.035339 0.221 125.039726 0.201 126.033859 3.84 127.029068 2.059 127.042809 0.26 128.024384 0.237 129.034592 0.596 129.044724 6.832 130.028748 0.47 130.039993 2.966 131.035248 1.066 132.02446 1.112 133.044907 0.253 136.055862 0.215 137.027176 1.729 137.039764 0.286 138.034988 6.929 139.019012 0.3 139.030228 2.046 142.052704 0.232 143.060379 0.845 144.044418 2.1 144.055695 0.464 145.039673 0.929 146.040115 2.241 146.052551 0.198 147.024109 0.293 147.035324 1.116 148.019333 1.349 148.030548 0.583 149.03978 1.188 149.045853 1.803 149.05098 0.399 149.701462 0.258 149.707321 0.49 149.715546 1.269 149.717667 0.903 149.725693 0.466 149.731705 0.253 149.737457 0.176 150.035004 6.945 151.042831 0.663 152.037094 0.244 153.045074 3.807 154.028763 1.532 154.039993 8.538 155.024048 0.328 155.035248 2.786 156.024429 0.351 156.055649 0.688 157.019714 0.881 157.039658 0.495 159.035339 0.371 164.024567 0.248 164.05072 1.362 165.046021 0.477 166.029678 0.211 170.071426 1.025 171.055466 0.852 171.06665 2.026 172.05072 1.093 173.046021 0.723 173.051132 1.284 173.516922 0.574 173.521423 0.762 173.522369 0.623 173.524536 0.962 173.527313 0.213 173.53009 0.663 174.035141 18.257 174.046371 2.829 175.030396 8.28 176.038315 0.27 176.050964 0.366 177.046021 15.925 178.041336 0.218 181.040466 0.282 181.05101 26.903999 181.055832 0.19 182.034912 0.297 184.030746 0.413 187.03035 0.575 191.0616 1.412 192.056793 1.069 193.041138 0.191 197.069641 0.187 198.06633 1.295 198.07756 0.978 199.061493 0.808 201.045975 0.879 201.057251 3.672 201.069748 0.26 202.041306 5.386 204.056961 7.504 209.046051 0.546 210.067505 0.862 211.041763 0.376 214.059097 0.496 218.060364 0.189 218.07251 0.486 218.083725 0.351 219.067856 35.000999 220.051926 1.734 222.067551 0.244 226.072556 0.693 227.056778 0.342 229.038971 0.294 229.052277 42.137001 229.065674 0.278 241.046341 0.399 242.053925 0.257 245.070953 0.262 246.059799 0.335 246.063797 0.806 246.066772 0.574 246.07872 100.0 246.090637 0.434 246.093719 0.668 247.062759 1.488 270.049072 1.374 285.072479 4.178 288.118774 0.361 288.126007 24.353001 572.193237 1.008 END IONS BEGIN IONS TITLE=CCMSLIB00010131942 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131942 SCANS=2218 173.516922 1.831 173.520126 2.433 173.525146 3.073 173.53009 2.117 174.035034 1.515 204.05661 2.536 219.067993 3.304 229.0522 6.223 246.078903 100.0 270.049103 4.387 285.072479 2.726 288.126465 16.908001 572.193237 3.217 END IONS BEGIN IONS TITLE=CCMSLIB00010131943 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131943 SCANS=2219 173.516922 1.904 173.525391 3.195 174.035034 1.575 204.05661 2.636 219.067993 3.435 229.0522 6.47 246.078857 100.0 270.048889 4.561 285.07251 1.242 288.125427 1.132 END IONS BEGIN IONS TITLE=CCMSLIB00010131944 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131944 SCANS=2220 173.520096 75.619003 173.524887 85.111 173.530609 54.470001 288.127777 37.644001 572.193237 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131945 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131945 SCANS=2221 173.520157 2.213 173.529663 2.117 246.078964 100.0 270.049805 1.277 285.072479 2.726 288.126434 16.908001 END IONS BEGIN IONS TITLE=CCMSLIB00010131946 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131946 SCANS=2222 173.52562 7.215 229.052261 7.391 246.078796 100.0 270.04892 4.217 END IONS BEGIN IONS TITLE=CCMSLIB00010131948 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131948 SCANS=2224 173.520157 6.964 246.078812 100.0 288.126526 17.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010131949 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131949 SCANS=2225 50.015125 0.501 57.013515 19.780001 57.678162 1.801 57.68187 1.947 59.029156 5.547 62.015079 0.916 63.022911 7.569 65.038551 2.461 70.021278 0.813 74.015068 0.757 75.022888 4.683 78.046326 0.582 81.013435 1.481 83.029091 41.787998 89.038528 3.317 91.0541 5.387 95.029167 0.869 96.036934 3.818 97.044502 1.271 109.044724 98.185997 111.060295 20.972 113.039673 2.882 119.049034 0.593 125.039459 11.752 127.055199 3.632 129.044724 1.152 137.050812 6.114 139.055161 44.112 148.007446 0.678 149.015244 1.753 149.039749 2.243 149.700302 0.766 149.702484 0.894 149.709167 1.451 149.711319 0.761 149.712784 1.736 149.714859 2.696 149.7173 2.75 149.721329 1.649 149.725052 0.668 149.727936 1.031 149.734116 0.633 152.050323 8.065 163.005783 2.683 170.052689 0.819 173.518005 1.893 173.522171 2.141 173.524506 2.818 173.528412 2.11 174.010742 1.649 181.01651 0.544 198.047501 1.294 202.065323 0.677 203.073151 0.727 205.052429 1.172 221.063629 1.47 222.048096 0.564 222.071609 2.59 223.05545 1.515 228.068497 1.915 229.076492 1.056 231.068253 0.757 239.073959 2.883 247.066483 1.21 248.050735 1.208 249.058563 5.122 250.066452 7.326 251.07428 6.998 256.033478 0.528 259.066467 0.899 262.066101 0.536 263.037048 1.154 276.069519 1.965 277.078369 1.195 278.08548 12.352 280.063782 5.566 282.036377 6.811 282.090424 1.002 283.04361 1.022 283.098358 4.739 284.027649 8.09 284.107208 1.234 285.035461 7.608 286.043335 8.817 291.032501 1.275 293.109619 2.09 294.035858 1.343 299.05069 2.908 299.074219 0.542 299.093109 0.513 300.05899 26.739 301.066711 10.373 304.087189 0.628 305.059021 0.566 308.038147 1.598 308.061218 1.835 310.031097 0.717 311.038635 18.656 311.093719 1.771 312.046265 1.859 312.050415 2.973 312.058502 1.318 313.054321 10.012 313.108521 2.229 327.069733 5.262 328.077759 16.676001 339.088226 1.635 350.070496 1.154 357.098755 5.408 375.064117 2.34 417.092407 1.571 429.091553 1.896 430.093018 1.607 445.089264 1.229 457.08551 1.511 459.080963 2.563 459.086578 3.012 469.086609 1.548 470.071869 4.949 485.086304 1.511 501.111969 4.168 503.093842 1.618 519.122192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131950 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131950 SCANS=2226 57.678162 1.801 57.68187 1.947 83.02874 2.783 91.053841 3.891 97.044502 1.271 109.044449 31.802 111.060112 20.972 125.039375 11.752 127.055016 2.522 137.050674 3.893 139.055069 44.112 152.050323 8.065 173.518005 1.893 173.523239 2.227 173.528732 2.11 174.010803 1.649 205.052429 1.172 239.073959 2.883 247.066299 1.156 250.066437 4.053 251.074265 4.273 277.079163 1.195 278.08548 12.352 280.063782 5.566 282.036377 6.811 283.098389 4.739 284.027679 4.081 284.107208 1.234 285.035278 4.806 286.043365 8.817 293.109619 2.09 299.050598 2.908 300.059235 26.739 301.066925 10.373 308.037537 1.598 308.061218 1.835 311.038818 18.656 311.094818 1.2 312.050415 2.973 313.054382 10.012 313.108521 2.229 327.069733 5.262 328.077759 16.676001 339.088226 1.635 350.070496 1.154 357.098755 5.408 375.064117 2.34 417.092407 1.571 429.091553 1.896 430.093018 1.607 445.089264 1.229 457.08551 1.511 459.080963 2.563 459.086578 3.012 469.086609 1.548 470.071869 4.949 485.086304 1.511 501.111969 4.168 503.093842 1.618 519.122192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131951 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131951 SCANS=2227 83.02874 6.31 91.053841 8.821 97.044502 2.881 109.044449 72.095001 111.060112 47.542 125.039375 26.639999 127.055016 5.717 137.050674 8.826 139.055054 100.0 152.050323 18.283001 173.518005 4.291 173.528732 4.782 174.010803 3.739 205.052429 2.657 239.073959 6.536 247.066299 2.62 250.066437 9.188 251.074265 9.687 277.079163 2.71 278.08548 28.003 280.063782 12.617 282.036377 15.439 283.098389 10.743 284.027679 9.252 284.107208 2.798 285.035278 10.894 286.043365 19.987 293.109619 4.739 299.050598 6.593 300.059235 60.617001 301.066925 23.514 308.037537 3.622 308.061218 4.159 311.038818 42.292999 311.094818 2.72 312.050415 6.74 313.054382 22.697001 313.108521 5.053 327.069733 11.928 328.077759 37.804001 339.088226 3.707 350.070496 2.616 357.098755 12.26 375.064117 5.305 417.092407 3.562 429.091553 4.297 430.093018 3.643 445.089264 2.785 457.08551 3.424 459.080963 5.811 459.086578 6.829 469.086609 3.509 470.071869 11.22 485.086304 3.426 501.111969 9.449 503.093842 3.669 END IONS BEGIN IONS TITLE=CCMSLIB00010131952 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131952 SCANS=2228 57.678162 1.801 57.68187 1.947 173.523239 2.227 519.122192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131953 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131953 SCANS=2229 83.028893 5.474 91.054001 8.368 97.044693 2.709 109.044632 72.095001 111.060265 46.367001 125.039581 26.639999 127.055161 5.538 137.050903 8.826 139.055252 100.0 152.050522 18.283001 173.527969 4.782 174.011398 2.543 205.052429 2.657 239.074387 6.133 250.067078 9.188 251.074463 9.687 277.079468 2.71 278.085815 28.003 280.064331 12.617 282.036835 15.439 283.099152 10.743 284.028137 9.252 284.107208 2.798 285.035797 10.894 286.043823 19.987 293.109894 4.739 299.051544 6.593 300.05957 60.617001 301.06723 23.514 308.037598 3.622 308.061218 4.159 311.039246 42.292999 311.094818 2.72 312.050873 6.74 313.055023 22.697001 313.1091 5.053 327.070618 11.928 328.078278 37.804001 339.088226 3.707 350.070496 2.616 357.099121 12.26 375.064301 5.305 417.093719 3.184 429.092255 4.297 430.093018 3.643 445.089264 2.785 457.086578 3.424 459.086578 6.829 469.086609 3.509 470.071869 11.22 485.086304 3.426 501.112732 9.449 503.093842 3.669 END IONS BEGIN IONS TITLE=CCMSLIB00010131954 PEPMASS=519.123 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=MCE-DRUG NAME=Alisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131954 SCANS=2230 57.678162 1.801 57.68187 1.947 173.523239 2.227 519.122192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131955 PEPMASS=563.334 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=MCE-DRUG NAME=Tandutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131955 SCANS=2231 41.026054 0.075 41.038654 0.923 42.033901 2.862 44.049541 2.051 53.038601 0.245 55.054253 9.565 56.049503 0.701 58.065166 0.08 67.054214 0.287 68.049431 0.248 69.069847 3.535 70.065102 8.692 79.054253 0.076 80.049385 0.252 81.057251 0.245 82.065094 0.183 83.072922 0.468 84.080765 0.499 94.065063 0.153 96.080742 1.137 98.092484 0.168 98.096382 62.367001 98.09938 0.856 98.102295 0.16 126.105614 0.321 126.115852 0.09 126.118492 0.099 126.122192 0.556 126.12764 100.0 126.130318 1.336 126.131897 0.867 126.135818 1.34 126.139259 0.095 126.144325 0.591 126.149452 0.605 126.155777 0.246 127.131134 0.075 149.70813 0.143 149.715027 0.225 149.717789 0.105 149.722244 0.142 173.521027 0.222 173.525238 0.316 563.335144 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010131956 PEPMASS=563.334 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=MCE-DRUG NAME=Tandutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131956 SCANS=2232 55.054077 0.387 70.064934 0.753 98.096222 17.889999 126.105614 0.434 126.127579 100.0 126.136353 1.81 126.144325 0.798 126.149452 0.818 126.155777 0.332 149.70813 0.193 149.715317 0.303 149.722244 0.192 173.521027 0.3 173.525238 0.427 563.335144 0.953 END IONS BEGIN IONS TITLE=CCMSLIB00010131957 PEPMASS=563.334 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=MCE-DRUG NAME=Tandutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131957 SCANS=2233 55.054077 0.677 70.064934 1.317 98.096214 31.297001 126.127548 100.0 126.136238 1.551 126.144371 0.835 126.149345 0.809 149.715317 0.531 173.520126 0.42 END IONS BEGIN IONS TITLE=CCMSLIB00010131958 PEPMASS=563.334 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=MCE-DRUG NAME=Tandutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131958 SCANS=2234 98.096199 0.395 126.127579 100.0 126.13636 1.618 126.144188 0.791 126.149391 0.834 149.70813 0.416 149.722244 0.414 173.525238 0.921 563.335144 2.057 END IONS BEGIN IONS TITLE=CCMSLIB00010131959 PEPMASS=563.334 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=MCE-DRUG NAME=Tandutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131959 SCANS=2235 98.096298 1.35 126.105614 0.434 126.127594 100.0 126.136398 1.81 126.144356 0.798 126.149536 0.818 126.155777 0.332 173.521759 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010131960 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131960 SCANS=2236 41.03867 0.358 42.033913 0.157 43.017879 1.317 43.054317 0.359 51.022991 0.553 53.002098 0.272 53.03862 0.509 54.033813 0.149 55.054214 0.79 57.033478 1.039 57.069923 0.169 59.049107 0.199 62.023605 0.234 65.038483 0.194 67.0541 0.169 69.033379 0.187 69.069771 1.085 69.532265 0.158 69.536995 0.163 71.012749 0.107 71.085457 0.468 77.038589 1.265 79.054199 18.804001 79.056564 0.225 79.059296 0.376 79.062294 0.239 79.06472 0.171 80.012962 0.282 81.069801 20.433001 81.072296 0.127 81.075035 0.317 81.078423 0.356 81.08091 0.183 83.049065 1.213 83.085419 0.258 85.064728 0.47 91.054214 1.233 95.049133 5.15 96.080574 0.212 97.064758 1.973 99.080414 0.427 100.039192 0.984 104.049614 0.173 105.033516 0.087 105.044739 0.652 106.048042 0.398 106.05571 0.327 106.060944 0.165 106.065102 100.0 106.06881 0.246 106.072388 1.791 106.077873 1.087 106.081642 0.846 106.0867 0.401 106.091362 0.221 107.049118 22.580999 107.053398 0.072 107.056618 0.335 107.066208 0.243 109.064774 2.541 109.073517 0.117 110.023773 0.25 110.060257 0.138 114.018593 0.251 114.091339 0.12 118.065338 0.057 124.075729 0.287 127.075432 1.823 128.034302 0.647 132.04451 3.163 134.060196 0.984 135.019669 0.401 135.038101 0.07 135.044128 74.622002 135.046646 0.095 135.050156 0.104 135.063141 0.659 135.068085 0.589 135.075424 0.236 135.082047 0.121 137.059784 0.845 144.102005 0.69 145.086121 0.528 149.711319 0.12 149.71582 0.388 149.718491 0.22 150.055099 2.284 152.041977 0.19 152.056534 0.126 152.063461 0.079 152.070679 27.934999 152.081131 0.289 153.054794 0.068 160.097107 0.756 164.070679 0.246 170.081604 1.276 172.097122 0.203 173.521637 0.098 173.523895 0.203 173.526367 0.115 173.528915 0.167 173.531616 0.122 180.065887 0.302 188.092056 0.372 220.133499 7.969 232.078964 0.234 232.090668 0.159 232.119827 0.128 232.133621 35.091999 232.187851 0.236 260.128387 6.96 278.066986 0.476 278.082642 0.337 278.139069 72.356003 278.195984 0.495 278.210602 0.54 278.230774 0.195 279.141632 0.119 293.150177 1.555 306.133911 3.477 321.144745 0.932 339.155029 1.566 346.151245 0.127 346.201263 19.586 374.196198 2.376 407.217346 1.41 END IONS BEGIN IONS TITLE=CCMSLIB00010131961 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131961 SCANS=2237 43.017834 1.317 51.023266 0.119 53.002098 0.272 53.03854 0.288 54.033813 0.149 55.054157 0.79 57.033409 0.858 59.049072 0.199 62.023605 0.234 65.038422 0.194 67.054062 0.169 69.033318 0.187 69.06974 1.085 69.532265 0.158 69.536995 0.163 71.085426 0.468 77.038803 0.268 79.0541 16.974001 79.059296 0.376 79.062294 0.239 79.06472 0.171 80.012962 0.282 81.069756 20.433001 81.075035 0.317 81.078423 0.356 81.08091 0.183 83.049034 1.213 83.085373 0.258 85.064697 0.47 91.054207 1.233 95.049042 2.096 96.080574 0.212 97.06472 1.973 99.080383 0.427 100.039192 0.984 104.049614 0.173 106.048042 0.398 106.05571 0.327 106.065063 100.0 106.072479 1.791 106.077873 1.087 106.081642 0.846 106.0867 0.401 106.091362 0.221 107.049072 22.580999 107.056618 0.335 107.066208 0.243 109.064751 2.541 109.073517 0.117 110.023773 0.25 110.060257 0.138 114.018593 0.251 114.091339 0.12 124.075729 0.287 127.075424 1.823 128.034302 0.647 132.044525 3.163 134.060211 0.984 135.019669 0.401 135.044144 74.622002 135.063141 0.659 135.068085 0.589 135.075424 0.236 135.082047 0.121 137.059784 0.845 144.10202 0.69 145.086136 0.528 150.05513 2.284 152.041977 0.19 152.056534 0.126 152.070679 27.934999 152.081131 0.289 160.097107 0.756 164.070557 0.246 170.081604 1.276 172.097122 0.203 173.523743 0.203 173.528915 0.167 173.531616 0.122 180.065994 0.302 188.092056 0.372 220.133499 7.969 232.078964 0.234 232.090668 0.159 232.133667 35.091999 232.187851 0.236 260.128387 6.96 278.066986 0.476 278.082642 0.337 278.139069 72.356003 278.195984 0.495 278.210602 0.54 278.230774 0.195 279.141632 0.119 293.150177 1.555 306.133911 3.477 321.144745 0.932 339.155029 1.566 346.151245 0.127 346.201263 19.586 374.196198 2.376 407.217346 1.41 END IONS BEGIN IONS TITLE=CCMSLIB00010131962 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131962 SCANS=2238 43.017834 1.317 51.023266 0.119 53.002098 0.272 53.03854 0.288 54.033813 0.149 55.054157 0.79 57.033409 0.858 59.049072 0.199 62.023605 0.234 65.038422 0.194 67.054062 0.169 69.033318 0.187 69.06974 1.085 71.085426 0.468 77.038803 0.268 79.0541 16.974001 79.059296 0.376 79.062294 0.239 79.06472 0.171 80.012962 0.282 81.069756 20.433001 81.075035 0.317 81.078423 0.356 81.08091 0.183 83.049034 1.213 83.085373 0.258 85.064697 0.47 91.054146 1.233 95.049042 2.096 96.080574 0.212 97.06472 1.973 99.080383 0.427 100.039192 0.984 104.049614 0.173 106.048042 0.398 106.05571 0.327 106.065033 100.0 106.072586 1.791 106.077873 1.087 106.081642 0.846 106.0867 0.401 106.091362 0.221 107.049072 22.580999 107.056618 0.335 107.066208 0.243 109.064751 2.541 109.073517 0.117 110.023773 0.25 110.060257 0.138 114.018593 0.251 114.091339 0.12 124.075729 0.287 127.075417 1.823 128.034302 0.647 132.044525 3.163 134.060211 0.984 135.019669 0.401 135.044128 74.622002 135.063141 0.659 135.068085 0.589 135.075424 0.236 135.082047 0.121 137.059784 0.845 144.102112 0.3 145.086136 0.528 150.055115 2.284 152.056534 0.126 152.070755 4.503 160.097641 0.118 170.081604 1.276 173.523743 0.203 173.530975 0.122 232.134109 1.301 END IONS BEGIN IONS TITLE=CCMSLIB00010131963 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131963 SCANS=2239 69.532364 0.227 69.537048 0.237 91.05439 0.167 106.065079 11.355 106.071106 0.2 135.044266 2.997 144.101944 0.549 150.055008 0.835 152.070541 24.416 152.081131 0.42 160.097015 0.396 172.097275 0.295 173.52887 0.189 180.066025 0.176 188.091721 0.356 220.133392 11.578 232.133408 21.548 260.128113 7.826 278.066742 0.663 278.081207 0.28 278.138855 100.0 278.195679 0.72 278.210297 0.784 278.229858 0.256 279.141632 0.173 293.149872 2.259 306.133789 5.052 321.144501 1.354 339.154938 2.275 346.20108 28.455 374.196045 3.452 407.217346 2.048 END IONS BEGIN IONS TITLE=CCMSLIB00010131964 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131964 SCANS=2240 69.532173 0.218 69.536934 0.194 81.070457 0.193 91.054352 0.491 106.065269 19.240999 107.049454 0.178 127.075523 0.303 132.044464 0.189 134.060181 0.161 135.044296 8.501 144.102036 0.954 150.055176 2.634 152.041977 0.263 152.07074 38.608002 160.097046 1.045 164.070557 0.34 170.081573 0.518 172.096924 0.234 173.528946 0.231 173.532257 0.167 180.065979 0.417 188.092285 0.514 220.133682 6.348 232.078964 0.323 232.090668 0.219 232.133743 48.499001 232.187851 0.326 260.128601 9.619 278.0672 0.657 278.083466 0.466 278.139252 100.0 278.196381 0.539 278.210938 0.666 278.231598 0.27 293.150635 1.37 306.134186 2.206 321.145294 0.58 339.155457 0.508 346.151245 0.176 346.201752 9.541 374.197296 0.457 407.217377 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010131965 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131965 SCANS=2241 43.017834 1.317 51.023266 0.119 53.002098 0.272 53.03854 0.288 54.033813 0.149 55.054157 0.79 57.033409 0.858 59.049072 0.199 62.023605 0.234 65.038422 0.194 67.054062 0.169 69.033318 0.187 69.06974 1.085 71.085426 0.468 77.038803 0.268 79.0541 16.974001 79.059296 0.376 79.062294 0.239 79.06472 0.171 80.012962 0.282 81.069756 20.433001 81.075035 0.317 81.078423 0.356 81.08091 0.183 83.049034 1.213 83.085373 0.258 85.064697 0.47 91.054146 1.233 95.049042 2.096 96.080574 0.212 97.06472 1.973 99.080383 0.427 100.039192 0.984 104.049614 0.173 106.048042 0.398 106.05571 0.327 106.065033 100.0 106.072586 1.791 106.077873 1.087 106.081642 0.846 106.0867 0.401 106.091362 0.221 107.049072 22.580999 107.056618 0.335 107.066208 0.243 109.064751 2.541 109.073517 0.117 110.023773 0.25 110.060257 0.138 114.018593 0.251 114.091339 0.12 124.075729 0.287 127.075417 1.823 128.034302 0.647 132.044525 3.163 134.060211 0.984 135.019669 0.401 135.044128 74.622002 135.063141 0.659 135.068085 0.589 135.075424 0.236 135.082047 0.121 137.059784 0.845 144.102112 0.3 145.086136 0.528 150.055115 2.284 152.056534 0.126 152.070755 4.503 160.097641 0.118 170.081604 1.276 173.530975 0.122 232.134109 1.301 END IONS BEGIN IONS TITLE=CCMSLIB00010131966 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131966 SCANS=2242 69.532364 0.227 69.537048 0.237 91.05439 0.167 106.065086 11.355 106.071106 0.2 135.044266 2.997 144.101944 0.549 150.055008 0.835 152.070541 24.416 152.081131 0.42 160.097015 0.396 172.097275 0.295 173.52887 0.189 180.066025 0.176 188.091721 0.356 220.133392 11.578 232.133408 21.548 260.128113 7.826 278.066742 0.663 278.081207 0.28 278.138855 100.0 278.195679 0.72 278.210297 0.784 278.229858 0.256 279.141632 0.173 293.149872 2.259 306.133759 5.052 321.144501 1.354 339.154938 2.275 346.20105 28.455 374.196045 3.452 407.217346 2.048 END IONS BEGIN IONS TITLE=CCMSLIB00010131967 PEPMASS=407.218 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=MCE-DRUG NAME=Tosedostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 INCHIAUX=FWFGIHPGRQZWIW-SQNIBIBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131967 SCANS=2243 69.532173 0.218 69.536934 0.194 81.070457 0.193 91.054352 0.491 106.065285 19.240999 107.049454 0.178 127.075523 0.303 132.044464 0.189 134.060181 0.161 135.044312 8.501 144.102036 0.954 150.055176 2.634 152.041977 0.263 152.070755 38.608002 160.097046 1.045 164.070557 0.34 170.081573 0.518 172.096924 0.234 173.532257 0.167 180.065979 0.417 188.092285 0.514 220.133682 6.348 232.078964 0.323 232.090668 0.219 232.133759 48.499001 232.187851 0.326 260.128632 9.619 278.0672 0.657 278.083466 0.466 278.139252 100.0 278.196381 0.539 278.210938 0.666 278.231598 0.27 293.150635 1.37 306.134186 2.206 321.145294 0.58 339.155457 0.508 346.151245 0.176 346.201782 9.541 374.197296 0.457 407.217377 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010131968 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131968 SCANS=2244 42.033981 0.496 44.049469 16.219 50.015167 1.33 51.004135 9.266 53.002228 0.603 56.049393 1.145 57.013538 1.78 57.057163 3.477 61.007294 4.593 62.015118 15.816 63.010395 0.663 63.02293 12.676 64.011909 6.76 64.018173 0.569 65.019753 0.946 68.005676 3.385 68.024345 0.544 69.013504 0.682 69.032173 2.185 70.021332 0.843 70.040024 0.544 70.064911 2.901 72.080582 60.584 72.08519 1.568 72.087402 1.292 73.008408 9.805 75.004082 1.704 75.010338 4.919 75.022926 2.72 76.01815 0.903 77.019714 1.081 81.013496 1.928 82.00885 0.451 83.029228 0.502 84.036987 1.538 87.010376 0.455 88.011902 7.324 88.018166 37.998001 89.019661 0.549 89.025986 3.27 90.998993 0.914 92.005646 1.62 92.02565 1.213 93.000908 0.808 93.013496 4.073 94.008774 1.84 94.021317 4.587 95.016563 1.162 95.03521 14.691 99.004128 0.851 99.010368 1.195 100.01815 22.724001 102.027557 5.084 106.008743 1.142 108.024406 0.55 109.03228 1.962 110.016258 3.946 110.040009 3.409 111.004112 1.753 112.011917 22.139999 112.031883 1.246 113.007149 1.102 113.019691 2.755 113.039818 0.528 113.045799 2.249 118.008743 2.238 118.028709 2.665 119.016602 6.53 120.024376 6.579 122.00367 1.62 125.019821 1.436 128.030624 1.187 130.022522 10.4 131.030319 0.574 132.024506 2.53 136.019302 0.467 137.027283 0.502 138.01503 3.926 138.034943 5.086 139.016479 0.726 139.022873 100.0 139.025421 1.053 139.029144 0.611 140.030624 2.392 141.014694 20.511 141.025894 1.414 143.030441 1.594 146.003738 0.43 148.019302 3.224 148.030533 2.362 149.69838 0.395 149.706131 0.738 149.7099 0.802 149.712433 1.837 149.715393 3.918 149.718536 2.223 149.721924 1.114 149.724518 0.555 149.729691 0.63 149.734131 0.421 152.03093 0.43 155.017838 0.638 156.025574 9.531 157.033447 1.021 166.010086 16.51 166.021286 16.660999 166.029892 0.825 167.017899 64.371002 168.02565 25.940001 173.517944 1.365 173.521683 1.013 173.523865 3.302 173.527023 1.492 179.017929 0.525 180.025742 5.645 181.020966 3.941 183.036591 1.501 185.02858 0.555 188.025742 1.006 193.020996 5.027 194.029083 0.547 195.049225 1.196 205.021347 0.519 208.031845 0.492 210.047592 0.706 214.052643 1.02 215.036606 0.926 235.042892 22.337999 242.047379 1.443 261.045868 56.191002 262.05365 7.241 264.044678 0.843 274.054077 0.689 288.069763 0.549 301.077301 1.149 318.06015 0.577 338.066101 0.61 358.072113 26.261 394.049225 1.238 409.140076 1.135 429.146454 6.782 465.123566 12.639 END IONS BEGIN IONS TITLE=CCMSLIB00010131969 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131969 SCANS=2245 44.049309 19.836 56.049236 1.89 57.057014 5.738 70.06472 4.789 72.080406 100.0 72.08519 2.588 72.087402 2.132 95.034752 3.486 167.017487 1.884 168.025452 11.288 173.517944 2.254 173.522324 5.32 173.528152 2.463 235.042862 18.339001 242.04686 1.638 261.045807 45.758999 262.053284 7.746 301.077301 1.896 358.072083 26.799999 394.049225 2.043 409.140076 1.874 429.146942 11.119 465.123566 20.862 END IONS BEGIN IONS TITLE=CCMSLIB00010131970 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131970 SCANS=2246 72.080627 75.461998 173.522949 43.055 429.147308 100.0 465.122894 39.618999 END IONS BEGIN IONS TITLE=CCMSLIB00010131971 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131971 SCANS=2247 44.049316 19.836 56.049236 1.89 57.057011 5.738 70.064667 3.326 72.080414 100.0 72.085121 2.588 72.087563 2.132 95.034752 3.486 167.017487 1.884 168.025452 11.288 173.518768 2.254 173.522003 5.32 235.042908 18.339001 242.04686 1.638 261.045898 45.758999 262.053253 7.746 301.078156 1.488 358.07254 9.783 END IONS BEGIN IONS TITLE=CCMSLIB00010131972 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131972 SCANS=2248 72.080559 19.754999 173.528152 11.804 429.14801 36.097 465.123657 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131973 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131973 SCANS=2249 44.049301 13.04 57.057018 3.509 70.064758 6.265 72.080368 100.0 72.085266 2.796 72.087212 2.428 173.516846 2.244 235.042679 5.641 261.045532 13.846 262.053345 3.424 301.07663 2.48 358.07193 35.062 394.049225 2.673 409.140076 2.452 429.145996 14.547 END IONS BEGIN IONS TITLE=CCMSLIB00010131974 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131974 SCANS=2250 44.049458 32.688999 72.080597 100.0 168.026291 13.772 173.522003 31.003 235.043549 21.650999 261.046478 48.962002 262.053223 9.335 358.073456 17.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010131975 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131975 SCANS=2251 72.080673 27.337999 429.148224 28.992001 465.124115 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131976 PEPMASS=423.168 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=MCE-DRUG NAME=Mavatrep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2 INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+ INCHIAUX=ORDHXXHTBUZRCN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131976 SCANS=2252 41.678482 0.37 43.235962 0.458 63.022888 1.171 65.038506 4.999 87.022865 1.546 88.01815 0.43 89.038521 0.807 91.054146 0.356 92.04937 8.108 98.015022 0.429 110.015015 0.501 111.022835 0.816 112.018135 0.693 113.038521 0.528 114.033829 0.438 115.054161 8.366 119.060242 1.502 122.015007 0.479 128.049286 0.276 135.022964 0.371 136.018143 0.512 137.038574 0.884 138.033783 0.644 138.046463 0.308 139.054153 8.279 140.049408 1.788 143.060318 0.35 146.015121 0.458 146.06015 0.284 149.702713 0.382 149.70755 0.589 149.712372 0.99 149.715897 2.451 149.718719 1.656 149.721085 0.587 149.723694 0.309 149.728088 0.389 149.732605 0.295 150.046402 0.994 151.035278 2.664 151.054214 1.593 152.061996 3.378 153.069763 0.376 159.041519 0.832 161.038559 3.468 162.033813 0.547 162.046326 1.16 163.054184 8.235 164.049438 1.438 164.062012 16.649 165.061707 0.577 165.069855 100.0 166.06514 2.601 166.077682 26.735001 167.049118 0.399 167.072968 1.468 168.056915 0.62 169.064835 1.925 170.01506 0.33 171.041595 0.817 173.520584 0.91 173.521881 0.555 173.524002 1.104 173.526703 0.399 174.046494 0.981 176.062164 0.987 177.057388 1.364 177.069901 1.397 178.046249 0.306 178.06517 1.843 179.060318 0.607 179.073029 1.748 180.080643 0.519 188.049545 0.715 189.057343 0.354 189.069962 0.401 190.065094 1.704 191.072968 6.526 192.067932 0.33 192.080765 19.452 193.088593 21.711 194.059967 0.441 194.096527 0.657 196.037003 0.724 196.075562 0.526 197.044693 0.457 201.057175 0.296 202.065338 0.546 203.072769 0.443 205.07605 1.928 208.112411 1.253 214.047485 0.348 216.068344 1.126 217.076187 2.209 217.088684 0.601 218.08403 2.826 219.091812 3.625 229.076096 0.571 230.084183 0.319 231.091721 0.708 242.083984 0.377 243.091812 0.73 244.099686 0.481 248.074341 0.561 249.082275 0.599 267.072998 0.358 268.08075 4.719 269.088654 3.467 275.073181 0.362 277.08847 0.497 278.096588 0.37 284.049347 0.281 286.065369 0.508 287.079163 1.082 288.080811 0.915 288.087677 1.167 289.076202 0.304 289.095001 15.89 290.083954 0.447 290.096649 0.691 291.091705 0.387 291.104889 0.309 292.099579 0.326 293.107513 0.442 299.073029 0.321 303.091827 0.71 304.099609 1.134 305.107391 7.049 306.115204 5.52 316.099609 0.693 317.10733 4.278 318.115112 3.406 319.086456 0.387 319.122925 5.843 320.130432 0.373 329.107361 0.443 347.097321 0.496 348.105347 0.49 349.113159 0.687 354.0961 0.789 355.103729 0.399 360.086365 0.444 367.103546 1.054 368.111725 3.829 369.119446 2.645 373.094574 10.837 374.102356 12.489 375.110168 17.257999 376.11792 2.246 389.125977 20.031 390.133759 7.019 405.158691 0.839 407.136414 5.95 423.168304 16.847 END IONS BEGIN IONS TITLE=CCMSLIB00010131977 PEPMASS=423.168 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=MCE-DRUG NAME=Mavatrep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2 INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+ INCHIAUX=ORDHXXHTBUZRCN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131977 SCANS=2253 173.519821 5.399 173.523239 6.216 193.08876 12.798 208.112411 7.438 288.088623 3.569 289.095459 25.009001 375.110901 8.561 389.127228 28.139999 390.134827 8.38 405.158691 4.981 407.137512 9.29 423.168304 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131978 PEPMASS=423.168 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=MCE-DRUG NAME=Mavatrep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2 INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+ INCHIAUX=ORDHXXHTBUZRCN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131978 SCANS=2254 173.517975 15.757 173.520203 17.854 173.523102 22.091 193.08876 45.479 208.112411 26.433001 288.088623 12.682 289.095459 88.874001 375.110901 30.422001 389.127228 100.0 390.134827 29.780001 405.158691 17.702 407.137512 33.013 423.169922 26.584 END IONS BEGIN IONS TITLE=CCMSLIB00010131979 PEPMASS=423.168 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=MCE-DRUG NAME=Mavatrep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2 INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+ INCHIAUX=ORDHXXHTBUZRCN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131979 SCANS=2255 173.519455 5.399 173.523376 5.762 423.168182 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131980 PEPMASS=423.168 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=MCE-DRUG NAME=Mavatrep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2 INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+ INCHIAUX=ORDHXXHTBUZRCN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131980 SCANS=2256 173.523376 22.091 193.088776 20.316999 289.095367 88.874001 375.110962 27.694 389.127045 100.0 390.135254 24.712999 405.157379 16.712 407.137512 33.013 423.170441 22.718 END IONS BEGIN IONS TITLE=CCMSLIB00010131982 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131982 SCANS=2258 41.038624 1.606 51.022926 0.742 53.02599 0.363 53.038589 0.221 55.774609 0.232 65.038536 0.217 69.033424 25.098 69.044624 0.282 75.02285 0.73 77.038475 1.131 80.036865 0.803 89.038544 0.304 90.046333 1.149 91.054138 1.842 95.049057 3.054 99.022812 0.331 101.038429 0.269 103.054153 0.561 104.049438 0.291 105.044662 0.674 107.047768 0.294 113.038383 0.285 115.041588 0.273 115.054169 2.183 116.049492 0.308 117.057228 0.313 117.069824 0.312 118.065025 0.431 119.049019 0.902 125.038483 0.586 126.046303 1.621 127.041565 0.339 127.054161 3.206 128.049408 3.551 128.061966 1.693 129.044647 0.991 129.057236 0.281 129.069855 0.321 130.065063 0.637 131.060349 0.448 132.068222 0.501 138.033859 0.195 139.041779 0.228 139.054153 0.79 140.049408 3.232 140.061813 0.212 141.057236 1.167 141.069794 1.292 142.052567 0.43 142.065079 0.516 143.049072 0.208 143.060165 0.354 143.072891 0.239 144.044342 0.21 145.064728 7.267 146.059998 3.269 148.042862 0.673 149.710175 0.41 149.713455 0.767 149.716019 1.265 149.718842 0.45 149.725204 0.314 151.041656 0.196 152.049393 0.839 152.061981 0.944 153.044601 0.298 153.05722 5.035 153.069855 0.218 154.052612 0.376 154.062286 0.216 154.065033 25.618999 154.068146 0.346 155.060303 6.414 155.072845 4.937 156.068207 0.414 156.080856 0.266 157.052185 0.724 157.06337 0.483 160.075821 0.259 164.049561 0.335 165.044739 0.381 165.057297 0.356 165.069962 0.397 166.052597 4.089 166.065155 4.331 167.060394 0.674 167.072968 3.726 168.068207 1.098 168.080856 2.245 169.064835 0.56 169.07605 2.047 170.060043 1.999 170.083832 0.203 171.066772 0.193 172.07576 1.504 173.521545 0.347 173.523941 0.788 173.526154 0.716 173.528778 0.547 173.531693 0.453 178.052628 0.625 178.065384 0.234 179.060425 9.968 180.055679 0.983 180.068207 4.147 181.063538 0.753 181.07608 11.641 182.071411 1.317 182.083939 3.091 183.079239 0.53 183.091751 0.493 184.063217 0.285 184.075714 5.251 185.083466 0.5 186.091217 1.14 190.06517 0.321 192.068146 0.346 193.063553 0.381 193.076065 0.345 194.071259 1.387 194.084122 0.216 195.055389 0.235 195.079117 1.396 195.091568 0.37 196.08699 8.34 197.071014 0.506 197.094727 0.281 199.086624 1.933 204.055817 0.284 204.082031 0.488 205.076202 0.288 206.071365 1.404 206.08403 0.326 207.079193 1.779 207.091751 0.378 208.074493 4.05 208.087036 4.732 208.09967 0.211 209.082245 0.301 209.094788 0.376 210.102875 0.233 211.097946 0.517 218.083984 0.251 219.091888 0.521 220.07457 0.89 220.099609 0.483 221.082321 10.681 221.107391 0.858 222.066467 0.267 222.090179 13.202 222.102875 0.216 222.115387 0.728 223.081238 0.238 223.085037 0.639 223.08783 0.649 223.092987 0.457 223.097946 100.0 223.108353 0.395 223.110886 0.799 224.105759 22.903999 229.076141 0.541 230.071365 0.513 232.074402 0.463 234.102371 0.219 235.061371 0.398 235.098099 0.392 235.110519 0.464 236.105835 0.523 236.117905 1.038 237.113708 0.402 244.086777 0.279 246.102722 0.795 247.061539 0.231 247.097916 0.441 247.110474 0.268 248.069321 2.815 248.106033 0.766 249.077133 14.464 249.113327 1.351 250.069855 0.219 250.084961 30.173 250.092865 0.26 251.092789 0.384 257.082214 0.23 258.090271 0.786 259.097473 0.251 260.105957 0.207 261.113586 1.254 262.085052 0.507 262.121338 2.077 263.093384 1.336 263.12265 0.484 263.129242 28.995001 271.098267 0.408 272.105347 0.499 273.113831 5.959 274.121582 3.781 275.129456 0.596 276.099976 0.529 290.116547 0.87 291.047516 0.662 291.065613 0.431 291.124512 96.654999 291.200531 0.653 292.132233 2.202 309.134033 0.498 358.133087 13.499 408.150391 1.002 426.159576 23.403 426.164398 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010131983 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131983 SCANS=2259 41.038639 0.559 69.033432 8.468 148.042862 0.696 154.064865 1.122 166.065292 0.978 168.081085 1.353 173.52594 0.741 173.528778 0.566 173.531693 0.469 181.076248 0.973 182.084152 0.669 184.07576 4.421 186.090698 0.677 196.087021 2.86 199.086441 0.573 204.082031 0.505 208.087112 3.251 221.080933 0.728 221.10733 0.888 222.090164 2.731 223.097977 74.074997 224.105804 22.370001 232.074402 0.479 236.117081 1.012 246.102722 0.823 248.106674 0.718 249.077469 1.251 249.112976 0.915 250.084946 19.958 258.090393 0.813 261.113739 0.603 262.120972 0.909 263.093964 1.311 263.129211 8.041 272.104584 0.516 273.113861 6.165 274.121613 3.912 275.129456 0.617 276.099365 0.547 291.047516 0.685 291.065613 0.446 291.124542 100.0 291.200531 0.675 292.132233 2.278 309.134033 0.515 358.13324 13.966 408.150391 1.037 426.159576 24.212999 426.164398 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010131984 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131984 SCANS=2260 41.038639 0.755 69.033417 11.264 148.042862 0.94 154.064865 1.515 166.065292 1.32 168.081085 1.826 173.528778 0.765 173.531631 0.633 181.076248 1.314 182.084152 0.903 184.07576 5.969 186.090698 0.914 196.086945 3.861 199.086441 0.773 204.082031 0.682 208.087036 4.389 221.080933 0.982 221.10733 1.199 222.09024 3.686 223.09787 100.0 224.105774 30.200001 232.074402 0.646 236.117081 1.366 246.102722 1.11 248.106674 0.969 249.077469 1.689 249.112976 1.235 250.084854 26.943001 258.090393 1.097 261.113739 0.814 262.120972 1.227 263.093964 1.262 263.128998 10.855 272.104584 0.697 273.113739 8.323 274.121552 5.281 275.12915 0.756 276.099365 0.739 291.124237 26.974001 292.132324 2.696 358.132812 6.542 END IONS BEGIN IONS TITLE=CCMSLIB00010131985 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131985 SCANS=2261 69.033463 4.857 173.526825 2.856 223.098206 6.757 291.124481 57.702999 358.133057 23.826 426.159576 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131986 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131986 SCANS=2262 69.033447 8.468 173.525116 0.741 173.531754 0.432 184.07576 1.365 196.087433 0.484 208.087479 0.687 222.089706 0.453 223.09819 31.587 224.105988 3.258 250.085205 7.157 263.093964 1.311 263.129425 7.473 273.113983 5.308 274.121826 0.983 275.129761 0.617 291.047516 0.685 291.065613 0.446 291.124603 100.0 291.200531 0.675 292.132172 2.278 309.134033 0.515 358.133453 13.966 408.150391 1.037 426.164398 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010131987 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131987 SCANS=2263 41.038639 0.755 69.033417 11.264 148.042862 0.94 154.064865 1.515 166.065292 1.32 168.081085 1.826 173.528778 0.765 181.076248 1.314 182.084152 0.903 184.07576 5.969 186.090698 0.914 196.086945 3.861 199.086441 0.773 204.082031 0.682 208.087036 4.389 221.080933 0.982 221.10733 1.199 222.09024 3.686 223.09787 100.0 224.105759 30.200001 232.074402 0.646 236.117081 1.366 246.102722 1.11 248.106674 0.969 249.077469 1.689 249.112976 1.235 250.084854 26.943001 258.090393 1.097 261.113739 0.814 262.120972 1.227 263.093964 1.262 263.129089 10.855 272.104584 0.697 273.113739 8.323 274.121552 5.281 275.12915 0.756 276.099365 0.739 291.124237 26.974001 292.132324 2.696 358.132812 6.542 END IONS BEGIN IONS TITLE=CCMSLIB00010131988 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131988 SCANS=2264 69.033463 4.857 223.098206 6.757 291.124451 57.702999 358.133057 23.826 426.159485 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010131989 PEPMASS=426.159 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=MCE-DRUG NAME=1206101-20-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010131989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010131989 SCANS=2265 69.033447 8.468 173.531754 0.432 184.07576 1.365 196.087433 0.484 208.087479 0.687 222.089706 0.453 223.09819 31.587 224.105988 3.258 250.085205 7.157 263.093964 1.311 263.129425 7.473 273.113983 5.308 274.121826 0.983 275.129761 0.617 291.047516 0.685 291.065613 0.446 291.124603 100.0 291.200531 0.675 292.132172 2.278 309.134033 0.515 358.133331 13.966 408.150391 1.037 426.164398 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010132000 PEPMASS=273.127 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=MCE-DRUG NAME=sotalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132000 SCANS=2276 41.038551 1.312 42.03389 0.255 43.05418 1.286 51.022957 1.115 52.018211 0.335 53.038605 1.634 53.267521 0.091 54.033833 0.279 56.0495 0.152 60.986443 0.2 61.010612 0.169 63.022919 1.625 63.777531 0.235 63.781075 0.194 65.038559 1.232 66.033829 0.122 66.04641 0.481 67.041626 2.979 77.038544 2.638 78.033791 0.516 78.046356 0.239 78.996986 0.454 79.041618 0.278 79.054192 13.223 79.056458 0.177 80.049431 2.87 80.062019 0.405 81.03347 0.121 81.057297 0.43 82.065125 0.18 89.038544 8.747 90.033806 0.229 90.046371 1.326 91.041618 0.889 91.054146 0.295 92.049438 0.47 92.062065 0.12 93.057251 2.272 94.065125 0.134 95.04911 12.529 95.052681 0.119 96.044357 1.213 97.007553 1.173 104.049438 2.508 105.044708 2.125 105.057281 0.85 106.065071 37.321999 106.068649 0.433 106.070435 0.097 106.072823 0.296 106.077576 0.302 106.991905 0.176 107.072861 19.405001 107.077118 0.168 107.080627 0.208 115.041573 0.097 116.049438 5.067 117.044724 0.139 117.057251 6.83 118.052536 1.72 118.065048 4.872 119.06031 2.916 119.072983 0.221 120.080704 0.238 124.07563 0.11 125.002502 0.264 131.060379 1.903 132.068192 8.25 132.080994 0.096 133.061523 0.077 133.066772 0.172 133.070038 0.548 133.07283 0.116 133.075974 95.109001 133.078247 1.237 133.081116 0.713 133.083694 0.208 133.085922 0.908 133.08873 0.078 133.093948 0.742 133.099243 0.483 134.060013 6.503 134.083801 36.625 134.088593 0.282 134.091492 0.107 134.09436 0.277 134.09642 0.195 139.000732 0.314 141.016006 0.133 141.98735 0.165 144.055679 0.847 144.08078 0.091 148.11203 0.092 149.120041 0.275 149.713806 0.146 149.715546 0.388 149.718399 0.161 157.010941 2.056 161.107193 0.478 166.995361 0.963 173.524048 0.186 173.525803 0.129 175.123184 0.561 176.131027 13.236 185.005981 1.185 194.990433 1.888 196.042694 0.129 198.058762 0.255 213.005966 0.179 213.053879 0.091 213.057373 0.301 213.059738 0.267 213.069443 46.963001 213.079025 0.227 213.08139 0.361 213.084702 0.107 213.117844 0.268 255.053177 0.772 255.067719 0.512 255.09314 1.695 255.100433 0.518 255.103836 0.45 255.116409 100.0 255.132248 0.623 255.14151 0.097 255.145233 0.125 255.179428 0.581 255.196579 0.221 273.12738 11.5 END IONS BEGIN IONS TITLE=CCMSLIB00010132001 PEPMASS=273.127 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=MCE-DRUG NAME=sotalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132001 SCANS=2277 41.038479 1.312 43.054111 1.286 63.776966 0.235 63.781075 0.194 67.041512 0.183 79.053947 1.722 80.049156 0.239 91.05397 0.166 93.056938 0.852 95.048889 0.164 106.064835 20.874001 106.072823 0.296 106.077576 0.302 107.072678 11.028 107.080627 0.208 116.04921 2.136 117.057045 4.043 118.052887 0.175 118.064888 3.159 119.060127 1.832 120.080589 0.237 132.068024 4.005 133.075806 62.687 133.085983 0.908 133.093948 0.742 133.099243 0.483 134.059769 3.624 134.083649 15.595 134.09436 0.277 139.000732 0.314 144.05571 0.471 149.120056 0.275 157.010742 0.432 161.10672 0.246 166.995331 0.314 173.522873 0.17 175.12326 0.17 176.13121 4.435 194.99054 1.888 198.059021 0.211 213.005966 0.179 213.069595 42.314999 213.117844 0.268 255.053177 0.772 255.067719 0.512 255.093246 1.695 255.116562 100.0 255.179428 0.581 255.196579 0.221 273.12738 11.5 END IONS BEGIN IONS TITLE=CCMSLIB00010132002 PEPMASS=273.127 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=MCE-DRUG NAME=sotalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132002 SCANS=2278 41.038479 2.093 43.054111 2.051 67.041512 0.292 79.053947 2.747 80.049156 0.382 91.05397 0.264 93.056938 1.36 95.048889 0.262 106.064835 33.299 106.072823 0.473 106.077576 0.481 107.072678 17.591999 107.080627 0.331 116.04921 3.408 117.057045 6.449 118.052887 0.279 118.064888 5.04 119.060127 2.922 120.080589 0.378 132.068024 6.389 133.075775 100.0 133.085983 1.448 133.093948 1.184 133.099243 0.77 134.059769 5.782 134.083588 24.877001 134.09436 0.442 139.000732 0.501 144.05571 0.752 149.120056 0.438 157.010742 0.69 161.10672 0.393 166.995331 0.5 175.12326 0.271 176.130783 2.873 213.069473 1.908 END IONS BEGIN IONS TITLE=CCMSLIB00010132003 PEPMASS=273.127 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=MCE-DRUG NAME=sotalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132003 SCANS=2279 63.776997 0.235 63.781075 0.194 133.076401 1.6 134.08432 0.414 176.131699 1.899 194.990616 1.888 213.069717 20.867001 255.053192 0.772 255.067947 0.512 255.093246 1.695 255.116608 100.0 255.179626 0.581 273.12738 11.5 END IONS BEGIN IONS TITLE=CCMSLIB00010132004 PEPMASS=273.127 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=MCE-DRUG NAME=sotalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132004 SCANS=2280 63.776928 0.208 133.076096 5.883 134.084091 1.853 173.522873 0.197 176.131165 5.155 194.990463 2.143 198.059021 0.245 213.005966 0.208 213.069534 49.194 213.117844 0.312 255.053162 0.665 255.067429 0.459 255.116516 100.0 255.17923 0.665 255.196579 0.257 273.12735 3.158 END IONS BEGIN IONS TITLE=CCMSLIB00010132005 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132005 SCANS=2281 41.038658 1.237 42.033897 0.896 43.02914 0.783 43.041775 0.573 44.049343 2.84 51.022972 2.538 53.038559 1.135 55.017883 0.57 55.054073 26.67 56.049377 34.258999 57.057175 3.315 60.044147 7.302 60.055397 6.681 63.022919 2.827 65.038574 26.497999 67.054062 2.686 68.049332 3.586 69.069611 9.672 70.028397 2.005 70.064934 64.834999 70.071938 1.524 71.048912 1.966 71.068268 2.244 72.08046 60.021999 72.085274 2.101 73.083748 3.059 75.055016 2.381 77.038551 2.771 79.020897 4.903 79.054214 1.966 80.049606 0.581 81.069893 0.771 82.06488 6.833 84.044205 29.534 84.080536 100.0 84.086372 2.258 84.089355 2.223 85.028458 1.054 85.04734 1.357 85.075958 1.736 85.083893 2.93 86.096107 41.514999 87.054962 1.747 87.099434 1.937 88.039009 7.462 91.054192 86.432999 91.056778 0.793 92.057388 1.558 94.041283 1.045 94.065002 0.582 95.049126 3.204 95.060188 5.233 96.080467 2.088 97.075813 5.682 98.059967 1.877 99.055107 1.043 99.091591 2.491 100.075539 1.104 101.070984 1.614 101.107079 1.62 102.054604 12.221 104.049492 0.703 105.0448 0.641 107.049133 12.581 109.064888 1.455 110.07093 1.258 111.091484 1.082 112.086784 18.198 113.070709 4.106 113.107239 1.221 114.102295 5.371 115.054314 0.823 115.086411 16.731001 117.057335 0.819 118.065125 1.334 118.085876 14.464 119.049088 25.552999 123.013733 1.271 124.021248 1.256 124.087051 2.592 125.070938 2.05 127.086441 2.688 129.065262 1.452 129.102081 17.355 130.065186 1.467 130.106247 1.044 132.044403 0.958 134.060104 0.923 136.021622 0.951 136.075592 57.875 136.086761 2.914 137.079224 4.519 138.066086 1.091 139.086395 1.789 139.097855 3.141 140.01651 2.755 140.081787 6.002 141.066101 1.73 141.102036 1.379 147.044434 1.743 147.055496 0.677 148.075638 1.513 149.07103 1.969 149.714081 2.793 149.716232 4.518 151.03273 1.256 152.143433 1.907 154.098083 1.124 155.081787 1.927 155.973984 1.22 157.108307 5.305 158.071426 2.734 159.055405 2.011 159.092026 1.21 160.075546 1.183 161.016891 2.896 163.032578 1.301 169.982773 0.641 172.108002 2.014 173.017166 0.751 173.52066 2.48 173.5242 2.611 173.52832 1.869 174.024811 0.52 174.134979 1.351 175.050354 0.744 175.08696 3.044 176.118347 3.644 177.066055 3.681 177.102417 2.155 179.027283 0.734 184.016327 1.46 185.000671 1.897 185.082291 0.569 190.122162 1.377 191.027634 2.196 191.082092 1.165 191.117722 3.011 193.040405 1.234 194.12915 1.268 195.032196 1.367 197.103851 2.287 204.033386 1.4 205.132996 1.183 207.149536 1.047 208.108841 1.096 208.145523 1.527 208.994339 3.833 216.04689 2.051 219.124451 1.233 227.004593 0.626 229.037537 1.044 233.113525 2.289 234.043182 0.586 236.00563 1.162 254.16098 1.764 259.098022 0.527 261.089996 2.312 268.141632 1.318 268.17691 1.924 282.069977 2.704 288.100769 0.922 289.108795 2.196 291.070496 2.582 292.078247 1.732 293.086365 0.768 304.078064 1.454 307.074921 0.908 309.080688 1.698 309.089569 4.919 319.065491 7.589 320.073181 7.684 321.08078 6.281 325.085693 3.272 326.093536 1.372 327.101624 3.377 331.102295 4.271 337.075378 0.556 347.096832 2.815 348.102386 2.036 353.118103 1.443 355.041809 1.57 356.049683 1.221 373.052551 5.247 386.144684 1.474 401.083618 1.612 402.139191 2.378 403.146912 1.227 433.110199 19.052 516.18396 2.374 558.230957 21.306 END IONS BEGIN IONS TITLE=CCMSLIB00010132006 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132006 SCANS=2282 44.049343 2.84 53.03849 1.135 55.054066 26.67 56.049324 34.258999 57.057175 3.315 60.044147 7.302 60.055397 6.681 67.054024 2.686 68.049294 3.586 69.069611 9.672 70.028397 2.005 70.064903 64.834999 70.071938 1.524 71.048912 1.966 71.068268 2.244 72.08046 60.021999 72.085274 2.101 73.083748 3.059 75.055016 2.381 79.020897 4.903 82.06488 6.833 84.044113 29.534 84.08049 100.0 84.086372 2.258 84.089355 2.223 85.028458 1.054 85.04734 1.357 85.075912 1.736 85.083893 2.93 86.096107 41.514999 87.054962 1.747 87.099434 1.937 88.039009 7.462 91.054024 27.591999 92.057327 1.558 95.060188 5.233 96.080467 2.088 97.075813 5.682 98.059967 1.877 99.055107 1.043 99.091591 2.491 100.075539 1.104 101.070984 1.614 101.10701 1.62 102.054604 12.221 107.049026 3.712 110.07093 1.258 111.091484 1.082 112.086723 18.198 113.070709 4.106 113.107239 1.221 114.102295 5.371 115.086411 16.731001 118.085876 14.464 119.04895 13.269 124.021111 1.256 124.087051 2.592 125.070938 2.05 127.086441 2.688 129.065262 1.452 129.102051 17.355 130.106247 1.044 136.07547 57.875 136.086502 1.702 137.079224 4.519 138.066086 1.091 139.086395 1.789 139.097855 3.141 140.016586 1.552 140.081787 6.002 141.066101 1.73 141.102036 1.379 147.044434 1.743 148.075638 1.513 151.032837 1.256 152.143433 1.907 154.098083 1.124 155.081787 1.927 155.973984 1.22 157.108307 5.305 158.071503 2.444 159.092026 1.21 160.075546 1.183 172.108002 2.014 173.520508 2.48 173.52832 1.869 174.134979 1.351 175.08696 3.044 176.118347 3.644 177.102417 2.155 184.016327 1.46 185.000671 1.897 190.122162 1.377 191.027878 2.068 191.082092 1.165 191.117722 3.011 193.040405 1.234 194.12915 1.268 197.103851 2.287 204.033859 1.4 205.132996 1.183 207.149536 1.047 208.108841 1.096 208.145523 1.527 208.994339 3.833 216.04689 2.051 219.124451 1.233 229.037537 1.044 233.113525 2.289 236.00563 1.162 254.16098 1.764 268.141632 1.318 268.17691 1.924 282.070221 1.34 309.088837 4.919 319.06604 6.796 320.073608 7.684 321.080719 4.123 325.086304 3.027 326.093536 1.372 327.101715 3.377 331.102295 4.271 347.096832 2.815 348.102386 2.036 353.118103 1.443 355.042389 1.22 373.05249 5.247 386.144684 1.474 401.083618 1.612 402.139191 2.378 403.146912 1.227 433.110229 19.052 516.18396 2.374 558.230957 21.306 END IONS BEGIN IONS TITLE=CCMSLIB00010132007 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132007 SCANS=2283 44.049412 2.84 53.03849 1.135 55.054134 26.67 56.049389 34.258999 57.057178 3.315 60.044239 6.139 60.055504 5.891 67.054077 2.686 68.049332 3.586 69.069702 9.672 70.028488 1.43 70.064957 64.834999 70.071938 1.524 71.048912 1.966 71.068268 2.244 72.080605 37.716999 73.083855 1.431 75.055061 2.126 79.021088 3.605 82.064972 6.833 84.044258 25.937 84.080605 100.0 84.086243 2.006 84.089447 1.367 85.028458 1.054 85.047394 1.235 85.075912 1.736 85.084045 2.93 86.096245 28.346001 87.055084 1.707 87.099548 1.341 88.039207 4.335 91.054077 27.591999 92.057327 1.558 95.060242 5.233 96.080467 2.088 97.075874 5.682 98.059967 1.877 99.055107 1.043 99.091743 2.491 100.075539 1.104 101.070679 1.614 101.10701 1.62 102.054817 5.958 107.049133 3.712 111.091484 1.082 112.086845 18.198 113.070892 4.106 113.107239 1.221 114.102448 5.371 115.08654 16.731001 118.086334 2.571 119.04908 13.269 124.021111 1.256 124.087051 2.592 125.070938 2.05 127.086563 2.688 129.102203 17.355 130.106247 1.044 136.075684 53.207001 136.086304 1.702 137.07962 3.883 138.066086 1.091 139.086395 1.789 139.098038 3.141 140.016586 1.552 140.081924 6.002 141.066101 1.73 147.044434 1.743 148.075638 1.513 151.032837 1.256 152.143799 1.907 154.098083 1.124 155.081787 1.927 155.973984 1.22 157.108536 5.305 158.071503 2.444 159.092026 1.21 160.075546 1.183 172.108231 1.265 173.520828 2.278 174.13562 1.088 175.08696 3.044 176.118851 3.298 177.10231 2.155 184.016327 1.46 185.001114 1.254 191.027878 2.068 191.082092 1.165 191.11795 3.011 193.040405 1.234 194.12915 1.268 197.104095 2.287 204.033859 1.4 205.132996 1.183 207.149536 1.047 208.108841 1.096 208.145523 1.527 208.994339 3.833 216.04689 2.051 219.124451 1.233 229.037537 1.044 236.00563 1.162 254.160873 1.311 268.176849 1.258 282.070221 1.34 309.089142 4.919 319.066101 6.796 320.074097 7.684 321.080933 4.123 325.086304 3.027 327.101837 2.216 331.102295 4.271 347.097229 2.815 348.102386 2.036 353.118103 1.443 355.042389 1.22 373.053131 2.788 386.144684 1.474 433.112518 1.879 END IONS BEGIN IONS TITLE=CCMSLIB00010132008 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132008 SCANS=2284 55.053993 4.569 60.044098 3.965 72.080421 100.0 73.083672 4.134 79.020828 13.807 88.038963 4.955 118.085823 40.73 173.52832 5.264 233.113525 6.446 516.184021 6.686 558.230957 59.999001 END IONS BEGIN IONS TITLE=CCMSLIB00010132009 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132009 SCANS=2285 44.049267 2.829 55.053963 19.532 56.049213 21.849001 57.057167 1.508 60.044083 8.14 60.055305 7.448 67.053902 1.411 68.04921 1.606 69.069511 9.845 70.028336 2.235 70.064781 31.105 72.080399 66.907997 72.085274 2.342 73.08374 3.41 75.054977 2.654 79.020813 5.169 82.064728 4.552 84.043991 32.922001 84.08036 100.0 84.086487 2.517 84.089302 2.478 85.047295 1.512 85.083611 1.82 86.096016 46.278 87.05484 1.948 87.09935 2.16 88.038902 8.318 91.053818 7.492 95.060013 1.91 97.075661 2.7 99.091362 1.874 101.071381 1.39 102.054504 13.623 107.048706 1.408 110.07093 1.402 112.086533 12.618 113.07045 3.261 114.102127 5.601 115.086197 11.807 118.085815 6.723 119.048737 9.192 127.086235 1.826 129.065262 1.618 129.101822 12.913 136.075287 64.514 136.086761 1.476 137.078888 5.038 139.097382 1.429 140.081512 3.484 141.102036 1.537 152.143005 1.876 157.108002 4.455 172.107849 2.245 173.520218 2.765 174.134476 1.506 176.117905 4.062 177.1026 1.373 185.000366 2.114 190.122162 1.535 191.11731 1.907 197.103455 1.562 254.161057 1.966 268.141632 1.469 268.176971 2.144 309.088074 2.336 319.065857 2.498 320.071686 2.199 321.080292 2.185 326.093536 1.529 327.101654 3.764 347.096191 1.901 373.052155 5.849 401.083618 1.797 402.139191 2.651 403.146912 1.368 433.110016 21.238001 516.183899 2.521 END IONS BEGIN IONS TITLE=CCMSLIB00010132010 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132010 SCANS=2286 45.268974 0.033 45.987286 0.043 51.023026 0.17 52.518772 0.16 52.521309 0.134 53.038673 0.065 60.986546 0.033 61.010715 0.126 61.260368 0.153 61.263912 0.14 63.02317 0.156 63.451546 0.053 65.038918 0.095 65.762268 0.255 65.766769 0.196 75.02298 0.142 76.030807 0.033 77.038628 0.102 78.033913 0.355 78.046486 0.025 78.997078 0.038 79.021156 0.078 79.041794 0.16 79.054482 0.074 80.049751 0.063 89.038757 5.857 90.046577 0.81 91.054298 0.068 95.04921 0.523 96.044518 1.11 98.992432 0.06 98.999825 2.225 99.023003 0.151 100.018204 0.025 101.038681 0.039 102.046463 0.045 103.041748 0.025 103.054283 0.075 104.049576 0.03 105.044815 0.078 106.065399 0.324 108.044655 0.101 113.038673 0.05 115.054352 0.113 117.057411 0.031 117.069962 0.093 119.049263 0.15 120.044533 0.037 121.039963 0.162 124.993767 0.09 125.015564 15.208 125.032379 0.08 125.038612 0.286 126.046516 0.455 127.041756 0.099 127.054344 0.66 128.049576 0.404 128.062195 0.056 129.044846 0.14 129.057404 0.068 130.04007 0.032 130.052689 0.047 130.065323 0.057 139.04187 0.026 140.025223 0.057 140.034912 0.078 140.049652 0.849 141.034409 0.746 141.057449 0.055 142.052734 0.052 142.065353 0.036 143.026413 0.067 143.049301 0.113 145.064941 2.098 146.060196 0.389 147.055466 0.044 149.700989 0.032 149.708603 0.045 149.713211 0.029 149.71582 0.123 149.718124 0.053 149.723892 0.054 150.010788 0.161 151.018753 0.066 151.041779 0.048 152.049637 0.34 153.044891 0.082 153.057465 0.804 154.052765 0.052 154.065292 2.906 155.060516 1.448 155.073288 0.389 156.06839 0.152 156.966675 0.032 157.052368 0.066 159.953812 0.029 164.049774 0.048 165.044952 0.027 165.058197 0.062 166.052841 0.128 166.065399 0.031 167.060654 0.628 167.073593 0.315 168.021576 0.054 168.068695 0.104 169.076752 0.068 170.060318 0.371 172.076019 0.051 173.521149 0.024 173.523499 0.059 173.525513 0.055 173.527344 0.024 174.010849 0.035 174.97728 0.186 175.018677 0.138 176.014008 0.034 178.006134 0.122 178.052933 0.05 179.060715 2.198 180.055954 0.071 180.068558 3.454 181.038651 0.151 181.064224 0.037 181.0672 0.1 181.07106 0.046 181.07637 23.795 181.083527 0.075 181.085724 0.1 181.088364 0.035 181.114548 0.13 182.055939 0.059 182.06041 0.1 182.065582 0.121 182.084351 8.056 182.122192 0.057 183.055603 0.412 183.068893 0.173 183.092377 0.32 184.063599 0.668 184.962082 0.157 185.071472 0.123 190.042252 0.073 191.061081 0.111 192.068863 0.985 195.056091 0.165 197.071533 0.231 197.074203 0.058 199.087646 0.064 200.026962 1.031 201.02179 0.081 202.029755 2.664 202.971664 0.133 203.013687 0.101 203.037323 0.063 208.063782 0.728 209.02478 0.15 209.036011 0.076 209.059692 0.083 209.061966 0.053 209.071548 19.719 209.080643 0.072 209.083038 0.066 209.086334 0.031 209.109085 0.095 209.118637 0.132 210.03241 0.43 210.04216 0.371 210.063705 0.064 210.067368 0.119 210.069778 0.11 210.079361 73.828003 210.088379 0.117 210.091003 0.183 210.094025 0.048 210.097916 0.047 210.11615 0.322 210.127029 0.498 210.140305 0.191 210.153412 0.116 212.058609 0.075 213.066589 0.271 215.037827 0.272 216.046066 0.143 217.053696 0.331 218.037811 0.278 219.032837 0.025 219.068909 0.166 227.038284 0.223 227.082504 1.39 229.017517 0.126 229.971329 0.115 229.9823 0.08 230.025009 14.822 230.078873 0.097 243.033005 0.749 244.04097 0.363 244.955261 0.068 244.972061 0.169 244.989044 0.457 245.002594 0.417 245.026855 1.373 245.033264 0.144 245.03624 0.095 245.048462 67.242996 245.059921 0.099 245.062881 0.11 245.095947 0.28 245.107819 0.454 245.124863 0.156 245.140701 0.073 247.027634 0.158 262.052155 0.077 262.973907 0.218 262.993317 0.762 263.00647 0.693 263.05899 100.0 263.111328 0.351 263.125366 0.67 263.144073 0.258 263.162628 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010132011 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132011 SCANS=2287 51.023132 0.053 52.518143 0.16 52.521309 0.134 61.010742 0.057 61.259922 0.153 61.263912 0.14 63.02317 0.156 63.451546 0.053 65.038918 0.095 65.762268 0.255 65.766769 0.196 78.034096 0.251 79.021156 0.078 79.04187 0.16 79.054482 0.074 80.049751 0.063 89.038795 5.857 90.046646 0.81 96.044647 1.11 98.992432 0.06 98.999847 2.225 106.065399 0.324 108.044655 0.101 121.040001 0.162 124.993767 0.09 125.015587 15.208 125.032379 0.08 125.037285 0.095 127.05455 0.062 140.025223 0.057 140.034912 0.078 140.050354 0.107 141.034409 0.746 143.026413 0.067 145.065353 0.221 150.010788 0.161 151.019135 0.066 153.05809 0.07 154.065659 1.343 155.06041 0.139 155.073425 0.389 156.06871 0.087 165.058197 0.062 167.060532 0.193 167.073624 0.315 168.021576 0.054 168.068695 0.104 169.076752 0.068 173.525803 0.054 174.977249 0.186 178.006134 0.122 179.061325 0.195 180.06897 2.002 181.038651 0.151 181.07666 23.795 181.114548 0.13 182.055939 0.059 182.065582 0.121 182.084595 8.056 182.122192 0.057 183.055481 0.185 183.069382 0.173 183.092392 0.32 184.063782 0.668 184.962082 0.157 185.071854 0.123 190.042252 0.073 191.061188 0.111 192.068924 0.985 195.056442 0.165 197.071625 0.231 197.074203 0.058 199.087646 0.064 200.027008 1.031 202.029953 2.664 202.971664 0.133 203.013687 0.101 203.037323 0.063 208.064148 0.728 209.02478 0.15 209.036011 0.076 209.071854 19.719 209.109085 0.095 209.118637 0.132 210.03241 0.43 210.04216 0.371 210.079529 73.828003 210.11615 0.322 210.127029 0.498 210.140305 0.191 210.153412 0.116 213.066681 0.271 215.037949 0.272 216.046066 0.143 217.053726 0.331 218.037857 0.278 219.068909 0.166 227.038284 0.223 227.082504 1.39 229.017868 0.126 229.971329 0.115 229.9823 0.08 230.025177 14.822 230.078873 0.097 243.033081 0.749 244.041061 0.363 244.955261 0.068 244.972061 0.169 244.989044 0.457 245.002594 0.417 245.026764 1.373 245.048584 67.242996 245.095947 0.28 245.107819 0.454 245.124863 0.156 245.140701 0.073 247.027725 0.158 262.052155 0.077 262.973907 0.218 262.993317 0.762 263.00647 0.693 263.05899 100.0 263.111328 0.351 263.125366 0.67 263.144073 0.258 263.162628 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010132012 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132012 SCANS=2288 51.023132 0.079 52.518166 0.237 52.521336 0.197 63.02317 0.23 65.038918 0.14 78.034096 0.37 79.021156 0.116 79.04187 0.237 79.054482 0.109 80.049751 0.093 89.038788 8.649 90.046646 1.197 96.044655 1.639 98.992432 0.089 98.999855 3.286 106.065399 0.478 108.044777 0.149 121.040001 0.239 124.993767 0.134 125.015594 22.455999 125.032379 0.118 125.037285 0.14 127.05455 0.092 140.025223 0.084 140.035645 0.079 140.050354 0.159 141.034409 1.101 143.026413 0.098 145.065353 0.327 150.010895 0.238 151.019135 0.097 153.05809 0.103 154.065674 1.983 155.06041 0.205 155.073425 0.574 156.06871 0.129 165.058197 0.091 167.060532 0.286 167.073761 0.466 168.021576 0.08 168.068695 0.154 169.076752 0.101 174.977509 0.163 178.006134 0.18 179.061325 0.287 180.068954 2.957 181.038651 0.223 181.076645 35.136002 181.114548 0.191 182.055939 0.087 182.065582 0.179 182.084595 11.896 182.122192 0.084 183.055481 0.273 183.069382 0.255 183.092422 0.473 184.063828 0.986 185.071854 0.182 190.042252 0.108 191.061188 0.164 192.068893 1.454 195.056442 0.243 197.071625 0.341 199.087646 0.095 200.027008 1.523 202.029984 3.934 203.013687 0.149 203.037323 0.093 208.064163 1.075 209.02478 0.222 209.036011 0.113 209.071838 29.117001 209.109085 0.141 209.118637 0.195 210.032425 0.628 210.04216 0.547 210.079529 100.0 210.116196 0.475 210.127045 0.642 210.140305 0.282 210.153381 0.146 213.066772 0.4 215.037949 0.402 216.046051 0.212 217.053589 0.424 218.037903 0.41 219.068237 0.081 227.038132 0.291 227.082489 0.712 229.017868 0.185 229.971329 0.169 229.9823 0.118 230.025146 21.886999 230.078873 0.143 243.033096 1.107 244.040985 0.537 244.98941 0.129 245.003067 0.08 245.04866 19.268 245.107285 0.111 247.027725 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010132013 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132013 SCANS=2289 61.259926 0.093 61.263897 0.078 63.451546 0.053 65.762268 0.255 65.766769 0.196 125.016724 0.05 140.034409 0.078 173.525024 0.051 184.962082 0.157 202.971664 0.133 209.071838 0.252 210.079666 2.805 227.082458 0.913 230.025345 0.16 244.989059 0.31 245.002472 0.226 245.026932 0.834 245.048569 42.229 245.095795 0.204 245.107788 0.272 245.125015 0.106 262.052155 0.077 262.973907 0.218 262.993317 0.762 263.00647 0.693 263.05899 100.0 263.111328 0.351 263.125366 0.67 263.144073 0.258 263.162628 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010132014 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132014 SCANS=2290 52.518116 0.206 52.521282 0.18 61.010742 0.077 61.259918 0.207 61.26392 0.19 89.038826 0.619 96.044609 0.337 98.999786 0.223 108.044472 0.094 125.015556 4.587 141.034378 0.332 150.010529 0.093 154.065475 0.217 167.073349 0.196 173.52655 0.073 174.977112 0.252 180.069092 0.4 181.076721 5.822 182.084595 2.66 183.092331 0.299 184.063477 0.13 192.069 0.382 197.074203 0.078 200.026993 0.583 202.029526 0.202 208.064133 0.489 209.071884 11.56 210.032394 0.582 210.079514 100.0 210.116104 0.348 210.127029 0.674 210.153427 0.157 213.06636 0.102 216.046097 0.078 217.053833 0.448 218.037781 0.193 219.069122 0.225 227.038406 0.302 227.08255 1.882 230.025223 11.523 243.033066 0.556 244.041214 0.279 244.955261 0.091 244.972061 0.229 244.988968 0.62 245.002609 0.565 245.026657 1.86 245.048584 91.081001 245.096069 0.38 245.107925 0.615 245.124771 0.211 245.140701 0.099 263.059265 2.971 END IONS BEGIN IONS TITLE=CCMSLIB00010132015 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132015 SCANS=2291 51.023132 0.079 52.518166 0.237 52.521336 0.197 63.02317 0.23 65.038918 0.14 78.034096 0.37 79.021492 0.116 79.04187 0.237 79.054482 0.109 80.049751 0.093 89.038795 8.649 90.046646 1.197 96.044655 1.639 98.992432 0.089 98.999863 3.286 106.065399 0.478 108.044777 0.149 121.040001 0.239 124.993767 0.134 125.015602 22.455999 125.032379 0.118 125.037285 0.14 127.05455 0.092 140.025223 0.084 140.035645 0.079 140.050354 0.159 141.034409 1.101 143.026413 0.098 145.065353 0.327 150.010895 0.238 151.019135 0.097 153.05809 0.103 154.065674 1.983 155.06041 0.205 155.073425 0.574 156.06871 0.129 165.058197 0.091 167.060532 0.286 167.073761 0.466 168.021576 0.08 168.068695 0.154 169.076752 0.101 174.977875 0.163 178.006134 0.18 179.061325 0.287 180.068954 2.957 181.038651 0.223 181.07666 35.136002 181.114548 0.191 182.055939 0.087 182.065582 0.179 182.08461 11.896 182.122192 0.084 183.055481 0.273 183.069382 0.255 183.092422 0.473 184.063828 0.986 185.071854 0.182 190.042252 0.108 191.061188 0.164 192.068893 1.454 195.056442 0.243 197.071625 0.341 199.087646 0.095 200.027008 1.523 202.029984 3.934 203.013687 0.149 203.037323 0.093 208.064163 1.075 209.02478 0.222 209.036011 0.113 209.071854 29.117001 209.109085 0.141 209.118637 0.195 210.032425 0.628 210.04216 0.547 210.079544 100.0 210.116196 0.475 210.127045 0.642 210.140305 0.282 210.153381 0.146 213.066772 0.4 215.037949 0.402 216.046051 0.212 217.053589 0.424 218.037903 0.41 219.068237 0.081 227.038132 0.291 227.082489 0.712 229.017868 0.185 229.971329 0.169 229.9823 0.118 230.025162 21.886999 230.078873 0.143 243.033096 1.107 244.040985 0.537 244.98941 0.129 245.003067 0.08 245.048676 19.268 245.107285 0.111 247.027725 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010132016 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132016 SCANS=2292 61.259926 0.093 61.263897 0.078 63.451546 0.053 65.762268 0.255 65.766769 0.196 125.016724 0.05 140.034409 0.078 173.525024 0.051 184.962204 0.157 202.972 0.133 209.071838 0.252 210.079666 2.805 227.082458 0.913 230.025345 0.16 244.989059 0.31 245.002472 0.226 245.026932 0.834 245.048584 42.229 245.095795 0.204 245.107788 0.272 245.125015 0.106 262.052155 0.077 262.973907 0.218 262.993317 0.762 263.00647 0.693 263.05899 100.0 263.111328 0.351 263.125366 0.67 263.144073 0.258 263.162628 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010132017 PEPMASS=263.058 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=MCE-DRUG NAME=CLONIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl INCHI=InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) INCHIAUX=CLOMYZFHNHFSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132017 SCANS=2293 52.518116 0.206 52.521282 0.18 61.010742 0.077 61.259918 0.207 61.26392 0.19 89.038826 0.619 96.044609 0.337 98.999786 0.223 108.044472 0.094 125.015556 4.587 141.034378 0.332 150.010529 0.093 154.065475 0.217 167.073349 0.196 174.977432 0.252 180.069092 0.4 181.076721 5.822 182.084595 2.66 183.092331 0.299 184.063477 0.13 192.069 0.382 197.074203 0.078 200.026993 0.583 202.029526 0.202 208.064133 0.489 209.071899 11.56 210.032394 0.582 210.079529 100.0 210.116104 0.348 210.127029 0.674 210.153427 0.157 213.06636 0.102 216.046097 0.078 217.053833 0.448 218.037781 0.193 219.069122 0.225 227.038406 0.302 227.08255 1.882 230.025238 11.523 243.033066 0.556 244.041214 0.279 244.955261 0.091 244.972061 0.229 244.988968 0.62 245.002609 0.565 245.026657 1.86 245.048599 91.081001 245.096069 0.38 245.107925 0.615 245.124771 0.211 245.140701 0.099 263.059265 2.971 END IONS BEGIN IONS TITLE=CCMSLIB00010132023 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132023 SCANS=2299 41.038624 0.252 42.033825 1.684 43.017929 0.076 43.041634 0.402 44.049423 0.094 46.065098 1.209 50.015167 0.185 51.02298 5.176 53.03862 0.945 55.017872 1.012 55.054188 0.262 56.049431 0.373 57.057278 0.103 58.061169 0.454 58.065014 100.0 58.068325 2.57 58.071735 1.077 58.0756 0.245 62.929005 0.058 63.02293 0.479 65.038582 0.342 66.046371 0.146 67.054176 0.315 69.069824 0.901 77.038567 5.538 77.040596 0.078 78.046387 0.169 79.01786 0.044 79.021019 0.137 79.054192 2.931 81.03347 0.144 81.064651 0.073 81.069771 1.823 83.085564 0.035 84.081009 0.059 89.038559 0.411 90.046371 0.091 91.054184 1.008 93.069839 0.145 94.041298 0.784 95.049133 5.795 95.05188 0.062 95.085503 0.123 99.080368 0.151 102.046402 0.078 103.054222 2.935 104.061981 0.039 105.044731 0.942 105.069862 8.402 105.073524 0.09 107.04171 0.059 107.04911 18.896 107.05143 0.041 107.053047 0.142 107.056572 0.183 107.065697 0.117 107.085503 0.266 115.051888 0.037 115.054222 2.54 116.062035 0.903 117.069778 0.333 118.041344 0.131 119.049171 0.144 121.064842 0.609 127.054291 0.092 128.062073 0.112 129.069824 0.218 131.049164 0.332 131.085571 0.849 132.057022 0.104 133.058777 0.087 133.064789 18.083 133.069504 0.15 133.072388 0.049 133.076477 0.072 139.054169 0.034 141.069931 0.763 144.056992 2.183 145.064865 2.117 145.101166 0.051 146.072845 0.047 147.080612 0.177 149.083618 0.248 149.702942 0.065 149.707794 0.054 149.710602 0.112 149.715302 0.173 149.717789 0.14 149.723053 0.04 149.725906 0.1 149.733658 0.032 152.143738 0.12 155.060394 0.158 155.085266 0.039 157.064819 0.108 158.072769 0.063 158.953751 0.065 159.080551 6.588 160.088547 0.057 163.099258 0.293 164.107132 0.306 169.076248 0.19 172.088699 0.043 173.096359 0.184 173.517944 0.141 173.523392 0.083 173.525177 0.071 183.116974 0.047 199.955292 0.095 201.127655 8.359 201.138565 0.048 203.96875 0.073 246.127197 0.08 246.154678 0.087 246.162796 0.15 246.177811 0.036 246.186005 14.917 264.161652 0.08 264.170654 0.091 264.196747 9.608 END IONS BEGIN IONS TITLE=CCMSLIB00010132024 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132024 SCANS=2300 41.038559 0.146 42.033821 1.684 43.041622 0.402 44.049423 0.094 46.065075 1.209 53.038502 0.108 55.017673 0.13 55.054108 0.262 56.049419 0.373 57.057266 0.103 58.061169 0.454 58.064995 100.0 58.068348 2.57 58.071735 1.077 58.0756 0.245 67.054131 0.315 69.06974 0.621 77.038467 0.109 79.021019 0.137 79.054054 1.614 81.064651 0.073 81.069725 1.823 84.081009 0.059 91.054031 0.502 93.069801 0.145 95.049011 0.464 95.085403 0.123 99.080368 0.151 103.054138 0.097 105.044609 0.071 105.069801 1.965 107.041214 0.059 107.049049 14.784 107.056572 0.183 107.065697 0.117 107.085464 0.266 115.054184 0.174 117.069633 0.169 119.049187 0.144 121.064888 0.609 129.069824 0.065 131.049164 0.238 131.085617 0.337 133.06485 5.448 133.076477 0.072 141.069992 0.197 144.056992 0.355 145.064896 1.322 147.080795 0.155 149.08371 0.248 152.143738 0.12 155.060577 0.071 159.080643 1.307 163.099304 0.203 164.107178 0.257 169.076492 0.064 173.09639 0.184 173.517944 0.141 173.523071 0.083 199.955292 0.095 201.12793 3.142 203.96875 0.073 246.127197 0.08 246.154678 0.087 246.162796 0.15 246.186096 14.917 264.161652 0.08 264.170654 0.091 264.196747 9.608 END IONS BEGIN IONS TITLE=CCMSLIB00010132025 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132025 SCANS=2301 41.038559 0.171 42.033802 1.976 43.041611 0.471 44.049423 0.11 46.06506 1.419 53.038502 0.127 55.017673 0.152 55.054108 0.308 56.049416 0.438 57.057266 0.121 58.061184 0.533 58.064983 100.0 58.068375 2.521 58.07172 1.043 58.073719 0.459 58.075752 0.219 67.054131 0.37 69.069725 0.729 77.038467 0.128 79.021019 0.161 79.054062 1.893 81.064651 0.085 81.069725 2.139 84.081009 0.069 91.054031 0.589 93.069801 0.17 95.049011 0.545 95.085236 0.134 99.080368 0.177 103.054138 0.114 105.044609 0.083 105.069801 2.305 107.049034 17.346001 107.056572 0.214 107.065697 0.138 107.085503 0.245 115.054184 0.204 117.069633 0.198 119.049263 0.123 121.064873 0.715 129.069824 0.076 131.04921 0.279 131.085617 0.395 133.064819 6.393 141.069992 0.231 144.056992 0.416 145.064865 1.551 147.080795 0.182 149.08371 0.291 155.060577 0.084 159.080643 1.534 163.099182 0.238 164.106949 0.143 169.076492 0.075 173.517944 0.165 173.523911 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010132026 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132026 SCANS=2302 42.033855 0.489 43.04166 0.128 46.06509 1.131 56.049435 0.124 58.061153 0.379 58.065002 100.0 58.068336 2.57 58.071743 1.077 58.075275 0.235 58.077671 0.115 67.054161 0.086 69.069763 0.234 79.054031 0.121 81.069725 0.429 95.085556 0.123 107.041214 0.059 107.049065 5.649 107.085457 0.266 119.049133 0.144 121.064919 0.215 131.049042 0.1 133.06488 4.069 145.064896 1.058 152.143738 0.12 159.080643 1.294 163.099548 0.095 164.1073 0.257 173.096481 0.184 173.522293 0.083 201.127945 3.142 246.186172 3.171 264.196716 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010132027 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132027 SCANS=2303 42.033875 0.307 46.065075 0.957 58.061165 0.417 58.064995 100.0 58.06834 2.562 58.071743 0.969 58.075798 0.293 69.069839 0.095 81.069633 0.176 107.049088 2.552 107.085434 0.133 133.064896 1.775 133.076477 0.086 145.065018 0.364 159.080643 0.488 173.096252 0.146 199.955292 0.114 201.127914 3.604 203.96875 0.087 246.127197 0.096 246.154678 0.104 246.162796 0.179 246.186081 17.823999 264.161652 0.095 264.170654 0.109 264.196747 11.481 END IONS BEGIN IONS TITLE=CCMSLIB00010132028 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132028 SCANS=2304 42.033783 2.022 43.041603 0.593 46.065041 1.417 56.0495 0.426 58.061176 0.497 58.064995 100.0 58.068333 2.502 58.070133 1.939 58.07177 0.941 67.054176 0.399 69.06971 0.775 79.053986 1.895 81.06971 2.248 91.053978 0.775 95.04892 0.523 105.069786 2.016 107.049026 17.656 121.065125 0.596 131.085739 0.547 133.064819 6.115 145.06485 1.45 159.080612 1.372 173.517944 0.736 END IONS BEGIN IONS TITLE=CCMSLIB00010132029 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132029 SCANS=2305 42.03384 0.719 46.065083 1.22 58.064999 100.0 58.068363 2.981 58.070087 1.939 58.071751 0.941 58.073811 0.255 58.075947 0.242 81.069672 0.564 107.041214 0.246 107.049004 5.994 107.085304 0.363 121.065063 0.265 133.064804 4.591 145.064835 1.212 159.080551 1.404 164.107437 0.292 173.522293 0.343 201.127869 3.176 246.186005 2.988 264.196716 0.624 END IONS BEGIN IONS TITLE=CCMSLIB00010132030 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132030 SCANS=2306 46.06509 0.968 58.061203 0.461 58.064987 100.0 58.068344 2.592 58.07011 1.912 58.071743 0.876 107.049057 2.678 133.06488 1.853 145.065048 0.394 159.080582 0.488 201.127808 4.186 246.185913 19.534 264.196594 12.39 END IONS BEGIN IONS TITLE=CCMSLIB00010132031 PEPMASS=327.182 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=MCE-DRUG NAME=Peficitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](O)(C4)C3)c2c(nc1)[nH]cc2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- INCHIAUX=DREIJXJRTLTGJC-ZKVNVPQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132031 SCANS=2307 40.012753 0.179 41.038692 0.258 42.033966 0.108 43.017971 1.116 50.015152 0.27 51.022991 4.348 52.018227 0.459 53.002232 2.548 53.038654 0.514 54.033829 0.315 55.017914 0.952 55.054325 1.465 57.934868 0.525 59.049236 0.474 61.01075 0.42 62.015095 0.489 62.018593 0.369 63.022926 8.99 64.018173 5.561 65.038589 12.651 66.033813 0.274 67.041595 0.107 67.05426 8.655 69.033485 0.63 69.069954 0.279 71.049301 0.317 76.018219 0.103 77.038582 1.618 78.033821 2.943 78.046402 0.294 79.020836 0.277 79.028999 0.24 79.054276 17.101999 80.049454 1.393 81.033485 0.422 81.044708 1.911 81.069931 10.466 81.797913 0.222 82.028717 1.48 83.049194 1.245 88.018211 0.131 89.038689 0.096 90.033813 6.741 91.029045 1.1 91.054245 31.617001 91.056778 0.478 91.059212 0.616 92.03688 1.224 92.903648 0.38 93.044724 0.205 93.069923 15.11 93.075233 0.287 95.041977 0.191 95.049194 12.696 95.085579 0.81 96.044373 0.432 97.039619 0.117 105.044739 14.096 105.046928 0.101 105.069969 10.647 106.028725 0.114 106.039963 0.497 107.04895 0.224 107.085625 9.931 108.044373 1.487 108.055611 1.139 109.064911 2.135 109.101295 3.374 116.036926 0.193 117.032112 0.095 117.044754 21.671 117.047684 0.216 118.039978 9.695 118.042137 0.098 119.917786 0.195 121.039673 0.091 122.941216 0.212 123.080612 0.406 123.116882 0.576 131.047836 0.209 131.085754 0.648 132.05571 7.194 133.039658 0.607 133.101349 6.216 134.071426 1.707 135.055359 11.904 135.057602 0.116 136.050629 1.387 137.928146 1.176 138.935867 0.314 142.039993 0.294 145.050949 0.121 149.712067 0.105 149.715317 0.29 149.718399 0.153 150.06665 0.199 151.111938 3.504 152.951508 0.833 155.893906 0.321 156.946487 0.244 159.051682 0.173 159.066696 4.132 160.019516 0.433 160.038254 0.119 160.040573 0.17 160.042587 0.459 160.050659 73.749001 160.058365 0.4 160.082336 0.489 162.066437 1.441 170.91745 2.149 173.516556 0.166 173.523544 0.242 173.525986 0.155 173.532776 0.158 173.904434 0.497 177.040482 0.334 177.077377 52.320999 177.086304 0.117 177.105362 0.274 177.113998 0.369 188.927887 1.686 189.92601 0.34 248.931198 1.259 249.930023 0.339 282.160767 0.794 309.172241 0.372 310.155548 13.353 327.090393 0.656 327.109009 0.583 327.181732 100.0 327.254425 0.375 327.273407 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010132032 PEPMASS=327.182 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=MCE-DRUG NAME=Peficitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](O)(C4)C3)c2c(nc1)[nH]cc2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- INCHIAUX=DREIJXJRTLTGJC-ZKVNVPQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132032 SCANS=2308 41.03875 0.238 43.017971 1.116 51.023117 0.266 53.038692 0.514 55.017941 0.952 55.054333 1.465 57.934883 0.525 59.049236 0.474 61.01075 0.42 62.018593 0.369 65.038666 0.662 67.05426 8.655 69.033485 0.63 69.069954 0.279 71.049301 0.317 77.038635 0.699 79.020836 0.277 79.054276 17.101999 81.069931 10.466 81.797913 0.222 83.049194 1.245 91.054268 28.718 91.059212 0.616 92.903648 0.38 93.069931 15.11 93.075233 0.287 95.041977 0.191 95.049232 12.696 95.085594 0.81 105.04483 1.754 105.069969 10.647 107.04895 0.224 107.085625 9.931 109.064911 2.135 109.101295 3.374 117.044907 5.852 118.040215 0.743 119.917786 0.195 122.941216 0.212 123.080612 0.406 123.116882 0.576 131.085754 0.648 132.055801 3.157 133.101349 6.216 134.071442 1.707 135.055466 5.527 136.050735 0.539 137.928146 1.176 138.935867 0.314 150.06665 0.199 151.111938 3.504 152.951508 0.833 155.893906 0.321 156.946487 0.244 159.051682 0.173 159.066727 4.132 160.019516 0.433 160.050735 73.749001 160.082336 0.489 162.066437 1.441 170.91745 2.149 173.516556 0.166 173.532776 0.158 173.904434 0.497 177.040482 0.334 177.077393 52.320999 177.105362 0.274 177.113998 0.369 188.927887 1.686 189.92601 0.34 248.931198 1.259 249.930023 0.339 282.160767 0.794 309.172241 0.372 310.155548 13.353 327.090393 0.656 327.109009 0.583 327.181732 100.0 327.254425 0.375 327.273407 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010132033 PEPMASS=327.182 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=MCE-DRUG NAME=Peficitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](O)(C4)C3)c2c(nc1)[nH]cc2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- INCHIAUX=DREIJXJRTLTGJC-ZKVNVPQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132033 SCANS=2309 43.017956 0.975 55.01791 0.819 55.054298 1.39 57.934689 0.313 59.049191 0.786 61.01075 0.732 62.018585 0.552 67.054237 6.908 69.033478 0.539 69.07 0.353 79.054253 14.822 81.069916 10.91 83.049171 1.397 91.054253 32.573002 91.059326 0.527 93.069916 20.646 93.075447 0.276 95.049194 11.062 95.085541 0.69 105.044739 0.521 105.069931 9.499 107.085602 17.309999 109.064903 2.591 109.101265 4.745 117.044891 1.675 122.941162 0.32 123.080811 0.471 123.116905 1.004 131.085693 0.507 132.055695 1.294 133.101318 10.834 134.07135 1.508 135.055405 1.353 137.928009 0.996 138.935745 0.547 150.066589 0.301 151.111908 6.108 152.951385 1.451 155.893906 0.56 156.946487 0.425 159.051682 0.302 159.066711 7.203 160.05069 100.0 160.082138 0.601 162.066299 1.977 170.91748 1.663 173.516556 0.29 173.532776 0.276 173.904099 0.867 177.040482 0.582 177.077362 91.193001 177.105362 0.477 177.113998 0.643 188.92807 1.34 189.926025 0.369 282.160797 1.09 309.172241 0.649 310.155487 23.275 327.181793 26.362 END IONS BEGIN IONS TITLE=CCMSLIB00010132034 PEPMASS=327.182 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=MCE-DRUG NAME=Peficitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](O)(C4)C3)c2c(nc1)[nH]cc2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- INCHIAUX=DREIJXJRTLTGJC-ZKVNVPQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132034 SCANS=2310 79.020836 0.277 81.797913 0.222 170.917435 2.149 188.927811 1.686 189.925995 0.34 248.931198 1.259 249.930023 0.339 327.090393 0.656 327.109009 0.583 327.181732 100.0 327.254425 0.375 327.273407 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010132035 PEPMASS=327.182 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=MCE-DRUG NAME=Peficitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N[C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](O)(C4)C3)c2c(nc1)[nH]cc2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- INCHIAUX=DREIJXJRTLTGJC-ZKVNVPQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132035 SCANS=2311 41.03875 0.323 43.017979 1.514 51.023117 0.36 53.038692 0.697 55.017956 1.29 55.054348 1.986 57.934948 0.712 59.049278 0.642 61.01075 0.402 62.018597 0.5 65.038666 0.897 67.054276 11.736 69.033493 0.855 69.069923 0.378 71.049301 0.429 77.038635 0.948 79.054291 23.190001 81.069939 14.192 83.04921 1.688 91.054283 38.939999 91.059158 0.836 92.903648 0.515 93.069946 20.488001 93.075119 0.389 95.041977 0.259 95.049255 17.215 95.085617 1.098 105.044846 2.379 105.069984 14.437 107.04895 0.303 107.085655 12.542 109.064919 2.895 109.101326 4.575 117.044907 7.936 118.040215 1.007 119.917786 0.265 122.941269 0.287 123.080475 0.55 123.116837 0.385 131.085785 0.879 132.055832 4.281 133.101395 5.991 134.071487 2.314 135.055481 7.494 136.050735 0.731 137.928207 1.594 138.936005 0.36 150.066696 0.27 151.111984 2.082 152.951843 0.385 155.893921 0.414 159.066757 5.1 160.019516 0.588 160.050781 100.0 160.082489 0.663 162.066544 1.954 173.904816 0.572 177.077484 28.313 282.160767 1.077 310.15567 6.374 327.18222 1.617 END IONS BEGIN IONS TITLE=CCMSLIB00010132036 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132036 SCANS=2312 40.532055 0.14 41.038662 1.626 42.033916 0.307 43.054306 0.404 43.53207 0.143 44.049568 0.995 50.015148 0.478 51.022972 17.773001 52.030785 0.096 53.038612 0.9 55.054283 0.932 57.069927 0.392 57.547585 0.216 63.023006 0.1 65.038597 2.638 66.046402 0.139 67.054237 0.426 69.06987 2.727 77.038567 13.587 77.04113 0.154 78.046387 1.513 79.054214 5.784 82.06517 0.114 84.080772 0.144 86.090477 0.219 86.096428 23.099001 86.101624 0.297 89.038628 0.304 90.046394 0.793 91.054245 8.323 91.056732 0.109 92.049576 0.154 92.062057 0.465 93.057297 0.743 94.065109 4.346 95.049118 13.167 95.051819 0.191 95.085632 0.098 103.054222 0.902 104.049492 0.408 105.033485 0.982 105.044716 2.343 105.069885 0.996 106.060898 0.23 106.065132 47.167 106.068604 0.467 106.070724 0.161 107.049164 0.234 108.080833 0.138 109.064781 0.334 115.05426 0.709 116.049538 0.119 116.061935 0.119 117.057335 5.473 117.069931 0.285 118.065147 12.482 118.069031 0.14 119.072975 0.868 119.085403 0.101 120.080795 1.912 123.043991 0.138 126.046463 0.123 128.049606 0.243 128.062073 0.513 129.057465 0.143 129.069931 0.388 130.065186 9.468 130.067825 0.108 131.072998 7.393 131.076035 0.111 131.085464 0.104 132.080856 5.708 133.064819 0.407 133.088638 0.241 134.096542 0.127 135.044067 0.319 135.080521 0.258 142.065216 0.105 142.077835 0.111 143.073105 0.305 144.080856 9.16 144.083267 0.165 145.064697 0.166 145.088654 2.127 146.06012 0.126 146.096481 10.6 146.099014 0.145 149.712921 0.214 149.715652 0.56 149.718506 0.235 151.03894 0.142 152.06221 0.123 154.065247 0.215 156.080795 0.351 157.088654 0.237 158.096527 5.659 159.10437 2.13 160.112228 1.012 161.023346 0.464 161.059814 0.502 161.120026 0.162 162.119751 0.325 162.127823 52.442001 162.135757 0.365 162.138062 0.151 170.096634 0.153 171.104477 0.136 172.112259 15.065 173.120087 1.743 173.517456 0.239 173.519897 0.328 173.521881 0.332 173.524445 0.382 173.529434 0.464 174.119034 0.445 174.127884 66.0 174.136749 0.473 174.139145 0.184 174.141693 0.096 179.070572 0.557 184.11232 0.18 186.127975 2.325 187.135712 0.378 188.143555 0.617 189.054886 0.696 200.143417 0.141 202.159164 1.136 207.065292 0.255 228.175064 0.177 230.169205 0.106 230.173126 0.112 230.176926 0.666 230.180084 0.421 230.190643 100.0 230.201385 0.521 230.203934 0.624 230.207947 0.254 230.21579 0.115 230.244247 0.301 231.194168 0.119 292.15506 3.363 453.275024 5.671 END IONS BEGIN IONS TITLE=CCMSLIB00010132037 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132037 SCANS=2313 44.049583 2.276 69.069839 0.775 86.090477 0.501 86.096428 52.812 86.101624 0.68 91.054626 0.615 106.065186 3.181 118.065254 3.641 120.080727 1.232 130.065384 1.15 131.073151 0.939 132.080963 2.71 144.080963 1.362 145.088562 0.827 146.096558 11.144 158.096527 1.562 159.104446 1.377 160.112396 1.312 162.127899 41.943001 172.112442 4.538 173.120087 1.102 173.517456 0.546 173.519897 0.75 173.529434 1.061 174.128006 38.493 179.070679 1.199 186.128143 1.018 188.143661 0.766 189.055496 0.533 202.159149 1.801 207.065292 0.583 230.190842 100.0 230.244247 0.689 292.15506 7.689 453.275024 12.965 END IONS BEGIN IONS TITLE=CCMSLIB00010132038 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132038 SCANS=2314 44.049583 3.315 69.069839 1.128 86.090477 0.73 86.096428 36.203999 86.102585 0.775 91.054626 0.896 106.065186 4.634 118.065254 5.304 120.080727 1.794 130.065384 1.675 131.073151 1.368 132.080963 3.949 144.080963 1.985 145.088562 1.204 146.096558 16.235001 158.096527 2.275 159.104446 2.006 160.112396 1.911 162.12793 17.837 172.112442 6.611 173.120087 1.606 173.528778 1.546 174.128006 56.077 179.070679 1.747 186.128143 1.483 188.143661 1.115 189.055496 0.777 202.159149 2.623 230.190857 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132039 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132039 SCANS=2315 86.096458 52.812 86.100876 0.68 162.127975 38.514 173.517456 0.546 174.128738 0.458 207.065292 0.583 230.190842 100.0 230.244247 0.689 292.154999 3.512 453.274841 1.285 END IONS BEGIN IONS TITLE=CCMSLIB00010132040 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132040 SCANS=2316 86.096367 41.372002 162.127838 86.305 173.519897 1.544 173.53067 1.159 230.190811 100.0 292.15509 15.822 453.275024 26.677 END IONS BEGIN IONS TITLE=CCMSLIB00010132041 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132041 SCANS=2317 44.049606 3.315 69.069839 1.128 86.096481 36.203999 86.102585 0.775 91.054626 0.896 106.065247 4.634 118.065331 5.304 120.080887 1.794 130.065384 1.675 131.073273 1.368 132.081009 3.949 144.080948 1.985 145.088562 1.204 146.096619 16.235001 158.096512 2.275 159.104523 2.006 160.112259 1.911 162.128021 17.837 172.112427 6.611 173.120392 1.606 173.528778 1.546 174.128067 56.077 179.070602 1.747 186.128082 1.483 188.143738 1.115 189.055496 0.777 202.159149 2.623 230.190903 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132042 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132042 SCANS=2318 86.096451 52.812 162.12796 38.514 207.065765 0.583 230.190842 100.0 230.244247 0.689 292.154999 3.512 453.274872 1.285 END IONS BEGIN IONS TITLE=CCMSLIB00010132043 PEPMASS=453.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Repaglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=FAEKWTJYAYMJKF-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132043 SCANS=2319 86.096367 41.372002 162.127823 86.305 173.519897 1.544 230.190796 100.0 292.15506 15.822 453.274994 26.677 END IONS BEGIN IONS TITLE=CCMSLIB00010132044 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=MCE-DRUG NAME=Bremelanotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O INCHI=InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 INCHIAUX=FFHBJDQSGDNCIV-MFVUMRCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132044 SCANS=2320 56.04953 32.716999 70.065041 19.441 83.060387 32.008999 84.08062 21.634001 86.09639 14.77 93.044769 21.445999 110.071266 100.0 120.080833 14.719 147.112381 16.858999 149.716095 18.740999 159.091705 15.99 173.514084 15.447 173.523972 56.251999 173.532364 33.183998 190.061783 16.134001 257.140808 14.618 END IONS BEGIN IONS TITLE=CCMSLIB00010132045 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=MCE-DRUG NAME=Bremelanotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O INCHI=InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 INCHIAUX=FFHBJDQSGDNCIV-MFVUMRCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132045 SCANS=2321 70.065041 23.983999 84.08062 26.688999 86.09639 18.221001 110.071159 100.0 120.080833 18.158001 147.112381 20.799 149.716095 23.121 159.091705 19.726999 173.514084 19.056999 173.523972 69.398003 173.532364 40.938999 190.061783 19.903999 257.140808 18.034 END IONS BEGIN IONS TITLE=CCMSLIB00010132046 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=MCE-DRUG NAME=Bremelanotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O INCHI=InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 INCHIAUX=FFHBJDQSGDNCIV-MFVUMRCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132046 SCANS=2322 70.065048 23.983999 84.08062 26.688999 86.09639 18.221001 110.071144 100.0 120.080833 18.158001 147.112381 20.799 173.523392 69.398003 190.061783 19.903999 END IONS BEGIN IONS TITLE=CCMSLIB00010132047 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=MCE-DRUG NAME=Bremelanotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O INCHI=InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 INCHIAUX=FFHBJDQSGDNCIV-MFVUMRCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132047 SCANS=2323 149.716095 56.477001 173.514084 46.549 173.532364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132048 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=MCE-DRUG NAME=Bremelanotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O INCHI=InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 INCHIAUX=FFHBJDQSGDNCIV-MFVUMRCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132048 SCANS=2324 70.065025 20.687 110.071182 100.0 159.091705 26.032 173.524551 90.028999 257.140808 23.798 END IONS BEGIN IONS TITLE=CCMSLIB00010132054 PEPMASS=212.122 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=MCE-DRUG NAME=Dexpramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 INCHIAUX=FASDKYOPVNHBLU-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132054 SCANS=2330 41.03867 1.115 42.03389 0.126 43.029118 0.662 43.054314 0.072 44.979424 5.3 46.995075 0.108 50.015167 0.119 51.022991 2.659 52.030811 0.268 53.038628 0.936 54.033871 0.267 55.054287 4.284 56.049522 0.905 58.995037 0.579 59.990269 1.453 63.02298 0.022 65.038597 6.274 65.041199 0.028 66.033882 0.039 66.046425 0.271 67.041687 0.327 67.054214 17.51 67.057198 0.185 67.060425 0.107 67.062477 0.094 68.049477 0.429 68.97937 0.149 69.987305 0.024 70.995018 1.403 73.010689 0.097 77.038597 5.915 77.040771 0.109 78.033897 0.035 78.046425 2.269 79.041725 0.172 79.054199 0.058 80.049507 0.649 81.057365 0.048 82.065147 6.827 82.067398 0.109 82.995049 0.051 83.060265 0.122 84.002899 0.036 85.010674 0.842 86.005959 0.067 91.041824 0.025 92.049515 1.29 93.057343 1.672 94.06514 9.217 94.068207 0.112 94.071373 0.116 94.075783 0.077 95.049156 5.088 95.052002 0.072 95.05526 0.06 95.07296 0.475 96.002899 0.523 96.044434 0.036 96.080681 0.156 97.010704 0.673 98.005898 0.138 99.013939 0.032 99.026337 6.144 99.029831 0.048 100.0215 0.282 105.044769 0.786 106.065094 0.038 107.073006 0.025 108.080826 0.076 109.010719 1.632 110.006088 0.042 110.018555 0.066 110.060081 0.096 111.013924 0.063 111.02179 0.078 111.02636 22.112 111.030441 0.176 111.033569 0.272 111.040367 0.14 111.044334 0.15 112.021568 0.038 113.016914 0.121 118.05262 0.093 119.060493 0.428 120.068413 0.047 124.02166 0.442 125.107414 0.035 126.031815 0.074 126.034248 0.027 126.037277 13.4 126.042755 0.116 127.032494 1.45 135.055405 0.029 136.021698 1.718 136.112167 1.548 137.071289 0.058 138.024872 0.49 149.712601 0.052 149.716064 0.08 151.032715 2.986 152.040558 0.028 153.010605 0.121 153.018845 0.424 153.024811 0.236 153.028214 0.042 153.032425 0.077 153.034622 0.15 153.038422 0.201 153.040833 0.768 153.048218 100.0 153.054337 0.651 153.057678 0.263 153.059784 0.199 153.065857 0.058 153.071503 0.482 153.077301 0.532 153.082977 0.026 153.085999 0.183 153.094009 0.121 153.101883 0.064 170.916748 0.055 185.129059 0.054 188.927765 0.1 212.122253 7.239 END IONS BEGIN IONS TITLE=CCMSLIB00010132055 PEPMASS=212.122 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=MCE-DRUG NAME=Dexpramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 INCHIAUX=FASDKYOPVNHBLU-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132055 SCANS=2331 41.038555 0.216 42.033817 0.18 43.029041 0.88 44.97929 1.906 51.022842 0.126 53.038506 0.56 54.033745 0.089 55.054165 0.344 56.049362 0.217 58.994888 0.218 59.99015 0.884 65.038437 1.091 67.054085 11.874 67.058151 0.292 67.060425 0.17 67.062477 0.149 68.049355 0.374 70.994858 0.245 77.038452 1.085 78.04628 1.06 79.054138 0.087 80.049416 0.215 82.064987 2.028 83.060219 0.193 85.010559 0.5 92.049416 0.777 93.057259 0.926 94.065041 10.826 94.071373 0.184 94.075783 0.121 95.049049 6.41 95.05526 0.095 95.072845 0.502 96.080681 0.247 97.010544 0.217 98.00573 0.083 99.026222 4.543 100.021469 0.447 105.044701 1.245 109.010643 1.117 110.060013 0.115 111.026306 23.697001 111.033852 0.432 111.040367 0.223 111.044334 0.238 113.016869 0.106 119.060478 0.513 124.021667 0.388 126.037262 12.357 127.032509 2.297 136.021759 1.361 136.112198 1.394 137.071457 0.092 138.024872 0.66 149.712601 0.082 151.032745 3.447 153.010361 0.191 153.018845 0.672 153.024811 0.373 153.048218 100.0 153.071442 0.764 153.077347 0.844 153.0858 0.29 153.094009 0.191 153.101883 0.101 170.916748 0.087 185.129059 0.086 188.927765 0.158 212.122253 11.468 END IONS BEGIN IONS TITLE=CCMSLIB00010132056 PEPMASS=212.122 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=MCE-DRUG NAME=Dexpramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 INCHIAUX=FASDKYOPVNHBLU-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132056 SCANS=2332 41.038555 0.91 42.033817 0.76 43.029037 3.715 44.97929 8.042 51.022842 0.531 53.038506 2.365 54.033745 0.378 55.054165 1.451 56.049362 0.915 58.994888 0.919 59.99015 3.731 65.038437 4.603 67.054085 50.106998 67.058151 1.234 67.060425 0.717 67.062477 0.631 68.049355 1.58 70.994858 1.036 77.038452 4.578 78.04628 4.475 79.054138 0.367 80.049416 0.906 82.064987 8.558 83.060219 0.815 85.010559 2.11 92.049416 3.277 93.057259 3.907 94.065041 45.687 94.071373 0.775 94.075783 0.512 95.049049 27.049999 95.05526 0.4 95.072845 2.118 96.080757 1.013 97.010544 0.917 98.00573 0.349 99.026222 19.173 100.021469 1.887 105.044701 5.255 109.010643 4.714 110.060013 0.485 111.026314 100.0 111.033852 1.821 111.040367 0.939 111.044334 1.004 113.016869 0.449 119.060379 2.166 124.021667 1.636 126.03727 52.145 127.032509 9.694 136.021759 5.744 136.112076 0.513 138.024872 2.785 151.032761 14.547 153.048401 77.843002 153.077423 0.496 END IONS BEGIN IONS TITLE=CCMSLIB00010132057 PEPMASS=212.122 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=MCE-DRUG NAME=Dexpramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 INCHIAUX=FASDKYOPVNHBLU-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132057 SCANS=2333 43.029072 0.152 67.054161 0.354 94.065048 3.796 95.04911 0.187 96.080536 0.247 111.026291 5.58 111.033859 0.092 119.060928 0.112 126.037239 1.887 127.032524 1.154 136.021759 0.343 136.112228 1.394 151.032684 0.794 153.010574 0.191 153.018799 0.672 153.024796 0.373 153.048218 100.0 153.071442 0.764 153.077271 0.779 153.086166 0.279 153.093948 0.191 170.916565 0.087 185.129059 0.086 212.12236 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010132058 PEPMASS=212.122 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=MCE-DRUG NAME=Dexpramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 INCHIAUX=FASDKYOPVNHBLU-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132058 SCANS=2334 94.065018 0.82 96.080887 0.091 111.026299 0.811 126.037231 0.29 127.032463 0.355 136.112167 0.955 137.071457 0.094 149.712601 0.084 151.032715 0.176 153.010132 0.173 153.01889 0.592 153.024841 0.373 153.048172 100.0 153.071457 0.755 153.077393 0.855 153.085449 0.294 153.094101 0.157 153.101883 0.102 170.916962 0.077 188.927765 0.16 212.122223 11.624 END IONS BEGIN IONS TITLE=CCMSLIB00010132059 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132059 SCANS=2335 41.026104 0.225 41.038677 3.469 42.03392 22.493999 43.054329 0.183 44.04953 11.533 51.02301 1.056 52.018257 0.246 52.030823 0.488 53.038643 3.244 54.033897 1.514 54.04657 0.112 55.041687 0.271 55.054268 2.635 56.049492 1.97 57.013569 1.073 57.057381 0.162 58.06506 1.776 62.015148 0.227 63.022961 0.229 65.038605 1.521 66.021271 0.217 66.046417 0.249 66.974594 0.295 67.041672 2.019 67.054199 8.785 68.013115 0.378 68.049461 3.829 69.069923 0.299 70.065155 1.652 72.983963 0.185 77.038612 1.665 78.033836 0.249 78.046455 0.139 79.041679 0.707 79.054222 4.184 80.049484 6.201 81.01355 0.406 81.044762 1.179 81.057312 3.234 81.069855 2.943 82.065102 11.095 83.02916 0.534 83.060394 0.302 83.073067 0.112 89.038582 0.173 90.974518 0.148 91.054192 0.475 92.049606 0.122 93.057358 0.503 93.069878 0.54 94.065178 9.946 95.049156 1.855 95.060341 0.648 95.072968 7.171 96.044426 0.341 96.080849 0.292 105.044823 0.311 107.029213 3.077 108.037025 1.304 108.055618 0.105 108.080772 2.315 109.039726 5.014 109.050911 0.182 109.088654 0.184 110.092033 0.518 110.096436 100.0 110.100143 1.004 110.103653 1.299 110.110016 0.779 110.113914 0.668 116.990234 0.777 119.060486 0.14 121.076096 0.23 122.99971 0.105 127.050262 10.107 127.052567 0.105 140.082153 0.232 143.00264 0.11 143.005936 9.31 143.009369 0.114 144.04451 0.137 145.076141 0.207 147.079208 0.28 149.107468 0.572 149.706085 0.173 149.712662 0.247 149.715927 0.531 149.721054 0.247 149.729095 0.153 162.102753 3.403 163.086792 0.265 166.097961 0.245 173.518173 0.312 173.521545 0.297 173.524078 0.35 174.103226 0.473 175.110901 0.369 186.048309 0.36 188.070908 0.263 206.12944 0.825 218.129807 0.238 225.059433 0.475 228.065857 0.285 233.139175 0.265 238.079941 2.142 260.092957 0.382 267.106323 0.276 268.06604 0.916 280.065674 0.237 294.081543 0.529 318.118835 0.321 334.112915 1.031 346.112732 0.288 359.145386 0.231 377.155426 3.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132060 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132060 SCANS=2336 42.03381 2.863 44.049458 11.35 53.038574 0.361 55.054165 1.34 56.0494 1.612 58.065052 2.404 65.038536 0.674 67.04158 0.444 67.054115 10.884 68.049377 2.118 79.054131 3.107 80.049324 1.508 81.05719 1.304 81.069748 3.19 82.064987 11.097 91.054062 0.638 93.069687 0.358 94.065102 2.69 95.049049 1.023 95.060326 0.878 95.072845 5.323 96.080849 0.395 108.080681 2.99 109.039764 0.758 110.096336 100.0 110.104042 1.758 110.110016 1.055 110.113914 0.904 127.050247 13.683 140.082153 0.314 143.005966 11.583 149.107468 0.774 162.102707 1.317 166.097961 0.332 173.518173 0.422 173.521637 0.403 174.103226 0.64 175.110901 0.499 186.048309 0.487 188.070908 0.356 206.12944 1.117 218.129807 0.322 225.059433 0.644 228.065857 0.385 233.139175 0.358 238.080276 1.587 260.092957 0.517 267.106323 0.373 268.06604 1.24 280.065674 0.321 294.081543 0.716 318.118835 0.435 334.112915 1.395 346.112732 0.389 359.145386 0.313 377.155426 5.007 END IONS BEGIN IONS TITLE=CCMSLIB00010132061 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132061 SCANS=2337 42.03381 8.294 44.049458 32.882 53.038574 1.046 55.054165 3.882 56.0494 4.669 58.065075 4.134 65.038536 1.954 67.04158 1.285 67.054115 31.532 68.049377 6.135 79.0541 9.001 80.049324 4.37 81.05719 3.776 81.069748 9.241 82.065002 32.148998 91.054062 1.85 93.069687 1.036 94.065071 7.793 95.049049 2.965 95.060326 2.543 95.07283 15.42 96.080849 1.144 108.080673 8.663 109.03978 2.195 110.096367 100.0 110.104042 1.754 127.050247 39.638 143.005966 33.555 162.102737 2.159 173.522217 1.139 174.103226 1.854 END IONS BEGIN IONS TITLE=CCMSLIB00010132062 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132062 SCANS=2338 44.04945 3.921 58.065022 2.418 67.054108 5.059 68.049362 0.458 79.054314 0.5 81.069763 1.065 82.064949 4.855 94.065399 0.301 95.07296 0.67 108.080643 1.009 109.039734 0.386 110.096344 100.0 110.103905 1.634 110.110123 1.036 110.113937 0.853 127.050232 6.151 140.082153 0.316 143.005951 3.414 149.107697 0.779 162.102768 1.324 173.51796 0.363 175.110901 0.502 186.04834 0.489 188.070877 0.333 206.129776 0.625 218.129807 0.324 225.059479 0.647 228.065857 0.387 238.080368 1.536 268.066315 1.206 280.065887 0.323 294.081909 0.666 318.118835 0.437 334.113068 0.729 377.154938 0.47 END IONS BEGIN IONS TITLE=CCMSLIB00010132063 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132063 SCANS=2339 44.049442 1.282 58.065075 1.811 67.0541 1.318 82.064995 2.021 95.072845 0.354 108.080833 0.461 110.096329 100.0 110.104179 1.758 110.109909 1.055 110.113892 0.904 127.050255 1.339 143.006149 0.46 149.107132 0.509 162.102539 0.639 166.097961 0.332 173.518356 0.422 173.521057 0.403 186.048264 0.482 188.070923 0.356 206.129242 1.117 225.059357 0.403 233.139175 0.358 238.080185 1.587 260.092957 0.517 267.106323 0.373 268.065796 1.24 280.06543 0.305 294.081177 0.716 334.112823 1.395 346.112732 0.389 359.145386 0.313 377.155487 5.007 END IONS BEGIN IONS TITLE=CCMSLIB00010132064 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132064 SCANS=2340 42.03381 8.294 44.049465 32.882 53.038574 1.046 55.054165 3.882 56.0494 4.669 58.065075 4.134 65.038536 1.954 67.04158 1.285 67.054123 31.532 68.049393 6.135 79.054123 9.001 80.049324 4.37 81.05719 3.776 81.069748 9.241 82.065018 32.148998 91.054062 1.85 93.069687 1.036 94.065071 7.793 95.049049 2.965 95.060326 2.543 95.072853 15.42 96.080849 1.144 108.080688 8.663 109.03978 2.195 110.09639 100.0 110.104042 1.754 127.050255 39.638 143.005997 33.555 162.102737 2.159 174.103226 1.854 END IONS BEGIN IONS TITLE=CCMSLIB00010132065 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132065 SCANS=2341 44.049461 3.921 58.065022 2.418 67.054123 5.059 68.049362 0.458 79.054314 0.5 81.069763 1.065 82.064972 4.855 94.065399 0.301 95.07296 0.67 108.080643 1.009 109.039734 0.386 110.096352 100.0 110.103905 1.634 110.110123 1.036 110.113937 0.853 127.050247 6.151 140.082153 0.316 143.005966 3.414 149.107697 0.779 162.102768 1.324 173.518127 0.334 175.110901 0.502 186.04834 0.489 188.070877 0.333 206.129776 0.625 218.129807 0.324 225.059479 0.647 228.065857 0.387 238.080368 1.536 268.066315 1.206 280.065887 0.323 294.081909 0.666 318.118835 0.437 334.113068 0.729 377.154938 0.47 END IONS BEGIN IONS TITLE=CCMSLIB00010132066 PEPMASS=377.154 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=MCE-DRUG NAME=PF-03463275 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1 INCHI=InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15? INCHIAUX=KYLOBHXXQOZRKK-YIONKMFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132066 SCANS=2342 44.049442 1.282 58.065044 1.811 67.0541 1.318 82.064995 2.021 95.072845 0.354 108.080833 0.461 110.096336 100.0 110.104248 1.758 110.109909 1.055 110.113892 0.904 127.050255 1.339 143.006149 0.46 149.107132 0.509 162.102539 0.639 166.097961 0.332 173.521057 0.403 186.048264 0.482 188.070923 0.356 206.129242 1.117 225.059357 0.403 233.139175 0.358 238.080185 1.587 260.092957 0.517 267.106323 0.373 268.065796 1.24 280.06543 0.305 294.081177 0.716 334.112823 1.395 346.112732 0.389 359.145386 0.313 377.155518 5.007 END IONS BEGIN IONS TITLE=CCMSLIB00010132067 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=MCE-DRUG NAME=TRICYCLAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(ccc1)sc1nncn12 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=3 SPECTRUMID=CCMSLIB00010132067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132067 SCANS=2343 40.758244 0.061 44.979408 1.239 46.995037 0.389 47.509235 0.167 47.511967 0.228 51.022995 0.369 52.018257 0.049 53.038586 0.082 61.010632 0.4 62.018414 0.387 63.997795 0.189 65.038582 6.989 66.046486 0.053 68.979332 1.164 75.022949 0.27 76.018288 0.086 76.030754 0.121 77.038597 0.297 78.033859 0.194 78.046371 0.274 79.021057 0.74 82.995026 0.134 90.03376 0.05 91.0541 0.233 92.049469 5.369 93.033501 0.177 95.049141 0.993 96.002907 0.061 96.044434 0.185 102.033844 0.492 103.041641 0.789 104.049438 0.603 105.044716 0.153 105.057304 0.069 108.002853 0.21 109.010651 11.345 109.012688 0.114 109.015083 0.072 109.017578 0.175 110.005806 0.074 110.060066 0.328 118.065155 0.373 119.060387 1.8 120.044411 0.488 121.010651 0.438 122.018448 0.152 123.013786 0.333 127.021271 0.752 129.044693 0.425 130.040009 0.486 131.060272 0.162 135.01413 0.108 136.015457 0.083 136.021622 40.004002 136.024216 0.066 136.027725 0.137 136.040955 0.327 136.046158 0.34 137.01683 0.201 146.005951 0.24 147.055328 0.257 149.713486 0.121 149.715744 0.167 152.01651 0.26 154.032196 0.139 162.037399 0.076 163.024506 0.193 163.032562 27.566 163.038895 0.15 163.064835 0.182 173.522873 0.082 173.524445 0.086 178.95784 0.218 179.954559 0.286 189.991196 0.17 190.002762 0.703 190.0121 0.457 190.043564 100.0 190.075729 0.669 190.083954 0.736 190.095825 0.268 190.106873 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010132068 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=MCE-DRUG NAME=TRICYCLAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(ccc1)sc1nncn12 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=3 SPECTRUMID=CCMSLIB00010132068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132068 SCANS=2344 44.979389 1.239 46.995033 0.389 47.509235 0.167 47.511967 0.228 61.010563 0.4 62.018349 0.387 63.997795 0.189 65.038559 1.029 68.979294 0.782 77.038605 0.297 78.046333 0.178 79.021057 0.74 91.0541 0.233 92.049438 5.369 93.033455 0.177 95.04911 0.785 96.04454 0.121 102.033966 0.205 103.041641 0.524 104.049408 0.603 105.044632 0.153 109.01062 11.345 109.017578 0.175 110.06002 0.328 118.06517 0.373 119.060371 1.8 120.044395 0.488 121.010643 0.438 122.018341 0.152 123.013832 0.333 127.021286 0.752 129.044693 0.425 130.040009 0.466 131.060272 0.162 135.014374 0.108 136.021606 40.004002 136.040955 0.327 136.046158 0.34 137.016785 0.201 146.005936 0.24 147.055298 0.257 152.016495 0.26 154.032196 0.139 163.032532 24.964001 163.064835 0.182 178.957748 0.218 179.954742 0.286 189.991196 0.17 190.002762 0.703 190.0121 0.457 190.043564 100.0 190.075729 0.669 190.083954 0.736 190.095825 0.268 190.106873 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010132069 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=MCE-DRUG NAME=TRICYCLAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(ccc1)sc1nncn12 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=3 SPECTRUMID=CCMSLIB00010132069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132069 SCANS=2345 44.979389 3.096 46.995033 0.973 61.010601 0.999 62.018417 0.863 63.997795 0.473 65.038559 2.573 68.979294 1.954 77.038605 0.743 78.046333 0.445 79.021187 0.835 91.0541 0.583 92.049438 13.42 93.033455 0.444 95.04911 1.962 96.04454 0.302 102.033966 0.514 103.041641 1.311 104.049408 1.508 105.044632 0.382 109.01062 28.361 109.017578 0.437 110.06002 0.821 118.06517 0.933 119.060371 4.499 120.044395 1.22 121.010643 1.094 122.018341 0.38 123.013832 0.833 127.021286 1.879 129.044693 1.062 130.040009 1.166 131.060272 0.404 135.014374 0.269 136.021606 100.0 136.040955 0.817 136.046158 0.85 137.016785 0.503 146.005936 0.601 147.055298 0.642 152.016495 0.649 154.032196 0.348 163.032532 62.403999 163.064835 0.454 190.04361 13.171 END IONS BEGIN IONS TITLE=CCMSLIB00010132070 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=MCE-DRUG NAME=TRICYCLAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(ccc1)sc1nncn12 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=3 SPECTRUMID=CCMSLIB00010132070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132070 SCANS=2346 47.509212 0.155 47.511932 0.228 62.01825 0.341 79.020988 0.74 163.032562 0.607 178.957794 0.174 179.954697 0.286 190.002594 0.703 190.011948 0.348 190.043518 100.0 190.075607 0.669 190.083801 0.736 190.095886 0.268 190.106232 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010132071 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=MCE-DRUG NAME=TRICYCLAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(ccc1)sc1nncn12 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=3 SPECTRUMID=CCMSLIB00010132071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132071 SCANS=2347 47.509254 0.176 47.512001 0.238 61.010487 0.226 62.018375 0.406 79.021072 0.622 136.021545 0.173 163.032608 2.262 178.957718 0.229 179.954819 0.203 189.991196 0.178 190.002945 0.65 190.012207 0.48 190.04361 100.0 190.075867 0.587 190.084122 0.692 190.095749 0.282 190.107391 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010132072 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=MCE-DRUG NAME=Nitenpyram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC 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=3 SPECTRUMID=CCMSLIB00010132072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132072 SCANS=2348 42.033894 8.369 44.013153 0.233 44.04948 0.441 55.029037 0.411 55.041832 0.205 56.049484 100.0 56.052284 2.176 56.055771 1.062 57.044682 0.457 57.057339 2.998 58.028664 0.393 58.065166 12.663 60.080921 0.156 69.057373 0.485 70.052467 0.386 70.065132 3.049 71.023918 0.897 71.060326 0.623 73.076042 0.938 81.033463 0.156 85.039551 0.957 85.076065 2.344 85.088654 4.677 86.083855 9.28 89.038597 0.654 90.033745 1.317 91.041756 0.202 91.054214 0.385 92.049522 0.389 96.044365 0.286 98.071159 0.648 98.999458 0.633 99.05513 0.624 99.088028 0.169 99.091698 34.73 99.09874 0.426 102.033813 0.366 103.054146 0.3 104.049431 0.338 106.065163 0.57 109.052322 0.186 112.086975 0.443 114.010536 0.427 114.102783 0.519 115.086594 3.857 116.049477 0.876 117.05732 3.087 118.052635 0.149 118.065163 0.234 120.044411 1.248 125.002739 0.47 126.010506 7.673 127.01841 0.427 128.026489 0.409 129.044739 0.407 129.089783 1.096 130.04007 0.288 130.052643 0.165 130.06517 0.457 130.097443 1.61 131.060471 0.468 132.068253 0.385 133.07608 0.689 134.060074 1.249 138.010574 6.04 139.005768 0.499 140.026215 0.495 141.021515 1.144 142.052597 0.923 143.060379 0.614 144.021225 0.48 144.068359 0.313 145.063583 0.447 145.075867 0.473 146.083908 0.163 147.055344 0.441 147.091873 0.195 149.705719 0.202 149.709488 0.327 149.713364 0.366 149.716202 0.627 149.718613 0.424 149.722214 0.35 149.731216 0.158 149.734589 0.16 150.010559 0.787 151.018402 0.881 152.013672 0.426 152.02623 3.223 153.021454 0.496 153.034134 1.63 154.041916 0.528 155.037155 0.463 156.068146 0.203 157.076111 1.433 158.08403 0.54 159.091766 1.247 160.087067 1.124 160.099548 0.88 161.07103 0.566 162.10289 0.172 164.026382 0.325 165.021545 1.942 166.02951 1.861 166.042068 0.155 167.037231 1.331 168.021271 1.451 168.045227 0.157 169.052963 8.29 170.060806 0.843 171.068436 0.498 173.522278 0.332 173.524796 0.54 175.086914 0.121 176.117706 0.306 177.0215 0.319 178.029434 1.877 179.024689 0.245 179.037277 8.739 180.045074 1.673 181.052917 1.307 182.06076 0.311 183.032364 0.137 188.118484 0.501 189.126236 2.52 190.134094 4.295 191.037292 0.185 192.044937 0.398 193.052902 24.224001 194.048157 1.014 194.060745 21.910999 195.056061 0.292 195.068527 11.561 196.063843 23.945999 196.074585 0.165 197.07164 0.151 208.063858 0.19 209.071548 0.135 210.079651 8.882 212.094986 0.451 222.079742 0.284 224.082474 0.163 224.095276 31.487 225.103134 56.556 225.154633 0.441 237.09053 1.312 240.090759 0.624 254.092606 0.344 271.09613 16.857 END IONS BEGIN IONS TITLE=CCMSLIB00010132073 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=MCE-DRUG NAME=Nitenpyram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC 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=3 SPECTRUMID=CCMSLIB00010132073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132073 SCANS=2349 42.033798 5.265 44.049438 0.46 55.029037 0.429 56.049385 100.0 56.05249 2.272 56.055771 1.108 57.04464 0.477 57.057198 1.466 58.028664 0.41 58.065041 5.838 69.057365 0.353 70.052467 0.403 70.064957 1.183 71.023804 0.33 71.060265 0.65 73.075989 0.979 85.039551 0.999 85.075989 1.817 85.088478 1.154 86.083755 8.664 90.033653 1.375 98.071136 0.676 98.999382 0.661 99.05513 0.652 99.091614 36.257 99.09874 0.445 106.065117 0.595 112.086975 0.463 114.102783 0.542 115.086594 4.027 126.010468 8.011 128.026489 0.427 129.089783 1.145 130.097443 1.681 133.075974 0.689 139.005768 0.521 141.021591 1.195 144.021286 0.501 145.075516 0.493 152.02597 0.668 153.021454 0.471 153.034103 1.214 160.087082 0.699 165.021301 0.575 166.029602 0.839 167.03714 1.153 169.052979 5.915 170.060745 0.88 171.068436 0.52 173.521439 0.322 173.526764 0.447 176.117706 0.319 179.037415 2.816 181.052872 1.364 182.060852 0.325 188.118652 0.342 189.12619 2.63 190.134033 3.99 193.053009 1.039 194.06073 9.738 195.068512 4.579 196.063797 18.771 210.079666 5.284 212.094986 0.47 224.095352 10.729 225.103134 59.042999 225.154633 0.46 237.09053 1.369 240.090759 0.651 254.092606 0.359 271.09613 17.598 END IONS BEGIN IONS TITLE=CCMSLIB00010132074 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=MCE-DRUG NAME=Nitenpyram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC 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=3 SPECTRUMID=CCMSLIB00010132074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132074 SCANS=2350 42.033783 5.265 44.049438 0.46 55.029037 0.429 56.049358 100.0 56.05249 2.272 56.05431 1.908 56.055771 1.108 57.04464 0.477 57.057198 1.466 58.028664 0.41 58.064991 5.838 70.052368 0.403 70.064957 1.183 71.023804 0.33 71.060265 0.65 85.039581 0.401 86.083633 0.929 90.033653 1.375 98.071167 0.676 98.999382 0.661 99.091553 2.514 106.065117 0.595 126.010445 8.011 128.026489 0.427 133.075974 0.689 139.005768 0.521 141.021591 1.195 144.021286 0.501 145.075516 0.493 152.02597 0.668 153.021454 0.471 160.087082 0.699 165.021301 0.575 167.037201 1.048 169.052994 4.122 173.526764 0.447 179.037308 2.816 181.05249 0.493 190.134674 0.599 193.053009 1.039 195.068436 0.933 196.063812 0.866 224.095535 2.012 END IONS BEGIN IONS TITLE=CCMSLIB00010132075 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=MCE-DRUG NAME=Nitenpyram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC 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=3 SPECTRUMID=CCMSLIB00010132075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132075 SCANS=2351 56.049484 13.299 58.065136 2.068 73.075974 1.575 85.039528 1.646 85.076004 1.596 85.088486 0.766 86.083755 8.471 99.055161 0.998 99.091606 44.419998 99.099518 0.607 114.102837 0.607 115.086578 6.82 126.010582 1.591 129.089706 1.885 130.097488 2.846 153.033936 1.55 166.029083 0.728 167.036926 1.212 169.052933 5.271 170.060699 0.825 171.068634 0.824 179.037781 1.47 181.05304 1.694 188.118713 0.579 189.126129 4.455 190.134018 5.106 194.060715 12.826 195.068558 4.882 196.063766 16.853001 210.07962 4.094 212.094986 0.797 224.095276 14.016 225.103104 100.0 225.154633 0.779 237.090683 1.241 240.090714 1.103 254.092697 0.608 271.09613 29.805 END IONS BEGIN IONS TITLE=CCMSLIB00010132076 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=MCE-DRUG NAME=Nitenpyram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC 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=3 SPECTRUMID=CCMSLIB00010132076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132076 SCANS=2352 42.034023 1.015 56.049488 42.939999 58.065105 6.591 69.057365 0.897 70.052597 0.839 73.075996 2.488 85.039558 2.537 85.075981 4.617 85.088478 2.932 86.083771 22.01 98.071091 1.387 99.055107 1.656 99.091629 92.112999 99.098106 1.131 112.086975 1.175 114.102745 1.377 115.086617 8.876 126.01049 4.981 129.089859 2.908 130.097382 3.002 153.034225 3.083 166.029877 2.131 167.037216 2.93 169.053009 15.027 170.06076 2.236 171.068253 1.321 173.521439 0.819 176.117706 0.811 179.037369 2.599 181.052902 3.466 182.060852 0.826 188.118576 0.767 189.126266 5.736 190.133957 10.136 194.060745 24.740999 195.068512 11.632 196.063812 47.688 210.079697 13.425 224.095367 27.259001 225.103165 100.0 237.090439 3.479 240.09082 1.21 254.092484 0.737 271.09613 14.019 END IONS BEGIN IONS TITLE=CCMSLIB00010132077 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132077 SCANS=2353 40.018269 0.562 43.029156 0.321 46.240086 0.26 50.015236 0.27 51.023067 0.523 53.038719 0.322 53.99749 0.22 54.04652 0.189 55.029129 3.121 63.014263 0.123 64.030815 0.232 65.013443 5.389 65.038605 0.844 66.021294 0.219 66.046478 2.334 67.029076 5.631 74.015114 0.358 75.022957 0.199 76.030838 1.173 77.013435 0.651 77.038658 0.805 78.046455 0.184 81.033569 0.14 82.039978 1.24 87.022919 0.128 91.054237 0.895 92.024338 11.52 92.026855 0.112 92.057602 0.164 93.033562 0.157 94.040588 0.996 95.049232 3.884 98.015121 0.633 99.022949 0.261 100.030746 0.164 103.054283 0.141 104.025742 3.0 104.06208 0.201 105.033577 0.907 105.04483 0.603 109.044952 0.557 109.050888 1.33 111.022881 0.142 111.044121 0.163 112.050583 0.157 115.054337 0.226 117.069786 0.145 118.073334 0.143 119.035271 18.290001 119.037628 0.135 119.085564 2.104 119.999451 0.145 120.036987 0.124 120.088799 0.629 121.007278 0.161 121.028397 1.934 121.039742 0.181 122.01516 0.838 123.023125 0.404 124.03083 0.129 126.046387 0.181 128.061996 0.112 132.037125 0.169 133.044922 0.421 134.01506 0.137 135.067093 0.112 136.04686 0.11 136.050308 0.16 136.053833 0.231 136.061798 100.0 136.064224 0.871 136.066589 0.756 136.069763 0.261 136.072159 0.38 136.074951 0.147 136.086533 0.361 137.045822 16.514999 144.037109 0.226 145.064957 0.176 146.015152 0.172 146.052628 0.924 147.024216 6.222 147.035416 0.753 147.060638 0.586 149.038788 0.157 149.713211 0.34 149.715897 0.584 149.718689 0.32 149.724625 0.124 150.047104 0.313 152.062164 0.164 157.044983 0.142 159.060516 0.484 160.032043 0.642 160.068268 0.268 161.076508 0.123 165.070068 0.394 168.037155 0.898 169.044907 0.118 169.064957 0.417 170.052856 3.807 173.521606 0.207 173.524048 0.43 173.526459 0.286 174.046631 1.311 174.077484 0.333 175.019257 3.865 175.054459 1.17 176.062317 3.029 176.093445 0.982 177.07016 0.842 181.045258 0.122 183.06073 0.452 185.059967 0.197 186.077103 0.255 187.055496 1.162 189.070099 0.265 192.037064 0.233 193.029816 1.28 193.045105 0.162 193.064987 2.987 194.052826 5.166 195.060684 3.897 196.063049 0.125 196.068481 18.878 197.051025 0.304 197.076294 1.436 202.077972 0.128 203.049377 1.049 203.060562 0.689 204.057266 1.07 205.04509 0.274 205.065125 1.364 207.060806 0.516 209.076431 0.462 213.071304 0.416 215.08577 0.313 218.072983 0.539 220.068588 0.374 223.055725 17.482 223.066315 0.296 224.063568 8.804 225.071442 0.595 227.050201 0.428 232.052307 0.159 233.060028 0.226 233.076614 0.225 235.055634 0.145 236.06366 0.231 237.071442 0.857 238.079361 0.304 241.065231 0.371 246.067947 0.226 251.050629 2.007 251.99733 0.307 252.03862 0.145 252.04303 0.413 252.046005 0.44 252.05838 63.272999 252.070755 0.239 252.073868 0.424 252.078262 0.178 253.066254 5.248 253.102631 2.829 261.091431 0.964 263.087128 0.591 264.082581 0.925 265.066406 0.652 266.074402 0.198 280.099854 0.237 281.079895 0.135 281.097748 26.305 398.144012 0.305 416.152008 12.826 416.2005 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010132078 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132078 SCANS=2354 46.240086 0.513 91.054153 0.524 94.039818 0.611 119.035042 5.899 119.085442 2.564 120.088699 1.242 121.028305 3.818 136.061783 100.0 136.072159 0.75 136.086533 0.713 137.045654 4.218 146.052216 0.745 147.060715 1.131 149.71756 0.59 159.060455 0.582 160.068207 0.53 173.525299 0.829 174.077484 0.657 176.093445 1.94 186.077103 0.504 196.068115 1.413 197.076202 1.707 215.085617 0.619 223.056 0.909 224.064072 1.402 225.071381 1.175 227.050201 0.846 238.079575 0.499 241.065231 0.732 251.99733 0.606 252.058472 85.011002 253.066345 4.629 253.102676 3.187 261.091614 1.279 263.087311 0.954 264.082581 1.826 265.066559 0.906 281.0979 34.054001 398.144012 0.602 416.152008 25.327999 416.2005 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010132080 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132080 SCANS=2356 91.054153 0.617 94.039818 0.719 119.034912 6.939 119.08522 1.976 120.088631 1.27 121.028091 4.492 136.061539 76.405998 136.072159 0.883 137.045547 4.962 146.052216 0.876 147.060486 1.33 149.71756 0.694 159.060455 0.685 160.068207 0.623 174.077484 0.773 176.093323 1.447 186.077103 0.593 196.068115 1.662 197.076202 2.008 215.085617 0.728 223.056 1.069 224.064072 1.649 225.071381 1.382 238.079575 0.587 241.065231 0.861 251.99733 0.713 252.058365 100.0 253.066208 5.081 253.102249 2.049 261.091705 1.504 263.087006 1.03 264.08252 0.931 265.066559 1.065 281.097839 5.561 END IONS BEGIN IONS TITLE=CCMSLIB00010132081 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132081 SCANS=2357 46.240086 2.024 119.085167 7.535 120.088348 4.904 136.061295 59.146 173.525299 3.271 281.09729 27.09 416.152008 100.0 416.2005 1.879 END IONS BEGIN IONS TITLE=CCMSLIB00010132082 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132082 SCANS=2358 119.035469 1.854 119.085793 2.564 120.089226 0.948 121.028709 1.999 136.062012 100.0 136.086533 0.713 137.046051 1.152 147.061127 0.653 174.077469 0.636 176.093521 1.94 227.050201 0.846 252.058655 57.990002 253.066467 4.629 253.102921 3.187 261.091492 1.099 263.087616 0.954 264.082611 1.826 281.098022 34.054001 398.144012 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010132083 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132083 SCANS=2359 91.054153 0.617 94.039818 0.719 119.034912 6.939 119.08522 1.976 120.088631 1.27 121.028091 4.492 136.061539 76.405998 136.072159 0.883 137.045547 4.962 146.052216 0.876 147.060486 1.33 159.060455 0.685 160.068207 0.623 174.077484 0.773 176.093323 1.447 186.077103 0.593 196.068115 1.662 197.076202 2.008 215.085617 0.728 223.056 1.069 224.064072 1.649 225.071381 1.382 238.079575 0.587 241.065231 0.861 251.99733 0.713 252.05835 100.0 253.066208 5.081 253.102249 2.049 261.091705 1.504 263.087006 1.03 264.08252 0.931 265.066559 1.065 281.097839 5.561 END IONS BEGIN IONS TITLE=CCMSLIB00010132084 PEPMASS=416.152 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=MCE-DRUG NAME=Tenalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1 INCHIAUX=HDXDQPRPFRKGKZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132084 SCANS=2360 46.240086 2.024 119.085167 7.535 120.088348 4.904 136.061264 59.146 173.525299 3.271 281.09729 27.09 416.151947 100.0 416.2005 1.879 END IONS BEGIN IONS TITLE=CCMSLIB00010132085 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132085 SCANS=2361 40.018284 0.061 41.038685 2.198 41.779854 0.261 42.033932 4.193 43.041771 0.082 43.054337 0.234 44.049576 4.504 44.533657 0.042 44.979424 0.075 45.044804 0.631 48.912064 0.178 48.914925 0.132 51.022995 0.07 51.532383 0.031 52.018246 2.058 53.013538 0.053 53.038651 1.106 54.03389 1.267 55.049599 0.034 55.052258 0.07 55.054287 25.877001 55.056519 0.102 55.059372 0.035 56.049538 4.964 57.044769 10.179 57.0574 0.08 57.069843 3.615 58.028835 0.056 58.052631 0.268 58.065182 11.196 58.067902 0.049 58.99501 0.199 59.060436 0.19 65.038628 0.443 66.046463 0.075 67.041718 0.181 67.054253 4.038 67.056366 0.05 68.01313 0.197 68.036964 0.054 68.049492 1.17 69.044739 10.989 69.046959 0.12 69.057304 0.143 69.069893 0.84 70.028755 0.055 70.052589 0.329 70.06514 0.779 71.060387 0.688 72.98394 0.046 75.026222 0.174 77.038612 0.659 78.033829 0.067 79.029091 1.204 79.041603 0.061 79.054237 1.404 80.0495 3.184 80.051659 0.047 80.062088 0.091 81.044746 4.311 81.046928 0.076 81.057327 0.393 81.069908 1.115 82.052582 1.125 82.065163 0.732 83.060402 1.061 83.072983 0.104 83.085548 2.795 84.055702 0.139 84.06826 0.755 84.080811 5.137 84.083076 0.063 85.039658 1.255 85.076057 4.657 91.054268 0.479 92.0495 0.079 93.044792 0.062 93.057343 0.257 93.069923 1.087 94.040092 0.034 94.052582 0.047 94.065163 1.634 95.049194 0.525 95.060402 0.869 95.072983 0.09 95.085571 2.132 96.044434 0.057 96.055641 2.025 96.068298 0.145 96.080795 1.236 97.039688 1.312 97.076073 0.288 97.088699 0.062 98.083862 0.054 98.096451 1.559 99.026413 0.049 100.112106 2.184 103.05426 0.081 105.044762 0.265 105.069923 0.485 106.052582 0.126 106.065201 0.198 107.060432 0.223 107.073006 0.225 108.055672 0.318 108.068207 0.092 108.080811 0.156 109.06353 0.225 109.076103 0.271 110.060135 0.055 110.071342 0.214 110.096474 1.91 111.091759 2.159 112.021545 0.05 112.112144 1.138 113.029434 0.216 117.057281 0.035 117.070045 0.047 118.065155 0.04 119.060448 0.319 120.055649 0.033 120.068253 0.128 120.080872 0.235 121.076111 0.067 122.071335 0.147 122.083893 0.037 122.096458 8.717 122.100082 0.097 123.079124 0.112 123.091698 0.082 124.08696 0.094 124.099625 0.231 126.010696 0.044 126.037277 0.511 127.117561 0.057 127.123039 13.064 127.125252 0.177 127.128601 0.098 128.052948 0.541 128.107086 0.239 130.065292 0.032 131.060547 0.041 132.068298 0.053 132.080826 0.047 133.076126 0.183 134.071396 0.082 134.096497 0.345 135.091766 0.113 136.087036 0.848 137.094955 0.046 137.107452 0.359 139.116745 0.205 139.123062 33.379002 139.125412 0.394 139.12944 0.231 139.13269 0.196 142.068558 0.109 144.084 0.091 145.076126 0.067 146.083954 0.045 149.094925 0.04 149.107422 0.356 149.702835 0.043 149.711105 0.067 149.713806 0.031 149.715897 0.132 149.718582 0.079 149.726822 0.053 150.102737 0.069 151.123108 0.344 153.048187 0.099 153.102295 0.085 161.107468 1.804 162.102753 0.032 163.11058 0.057 164.118546 0.043 166.134232 0.773 167.075058 0.105 167.084549 0.319 167.091843 0.161 167.09668 0.041 167.100342 0.073 167.102493 0.088 167.107285 0.24 167.11145 0.643 167.118103 100.0 167.12648 0.779 167.128952 0.231 167.131195 0.238 167.133331 0.06 167.138031 0.069 167.14093 0.038 167.144745 0.385 167.151382 0.37 167.154587 0.033 167.160797 0.116 167.170151 0.079 168.121933 0.065 172.043015 0.173 173.516846 0.061 173.522125 0.109 173.524826 0.119 173.532013 0.082 176.118561 0.046 178.122086 0.051 178.126831 0.126 178.134125 21.011 178.138794 0.035 178.143433 0.147 178.145523 0.037 180.150162 0.138 183.095856 0.105 185.111191 0.064 197.095032 0.093 199.054169 0.262 205.110718 0.195 206.11763 0.102 206.119797 0.074 206.129074 14.444 206.138184 0.063 206.140518 0.092 206.143661 0.032 211.181351 0.102 224.140091 0.094 233.63916 0.069 252.153381 0.608 255.116837 0.344 280.148743 0.504 298.15979 0.106 308.196991 0.111 326.153992 0.064 338.207977 0.158 382.215271 0.113 410.210999 0.24 412.22699 0.265 440.221832 8.385 END IONS BEGIN IONS TITLE=CCMSLIB00010132086 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132086 SCANS=2362 41.778286 0.175 41.780449 0.189 44.049477 0.48 45.044697 0.268 48.912064 0.368 48.914925 0.272 55.054176 3.737 56.049442 1.034 57.044659 5.871 57.069843 7.452 58.065022 1.119 67.054138 0.87 68.049271 0.311 69.044609 3.874 69.06971 0.229 70.064949 0.375 71.060257 0.379 75.026222 0.359 79.054054 0.638 80.049355 1.598 81.044617 0.734 81.05719 0.147 81.069778 0.537 82.052452 0.465 82.065086 0.367 83.060265 0.676 83.085396 1.753 84.068161 0.256 84.080673 2.525 85.039574 1.744 85.075928 2.074 91.054222 0.138 93.069687 0.314 94.065018 1.06 95.060326 0.172 95.085442 1.461 96.055588 0.42 96.080673 1.305 97.039665 0.211 97.075874 0.179 98.096359 3.214 100.112 2.681 105.069771 0.328 108.080711 0.254 110.096367 3.938 111.091667 1.546 112.112053 1.222 113.029381 0.157 120.080849 0.144 122.096428 4.184 124.099525 0.186 126.037285 0.195 127.123016 2.94 128.052948 1.115 128.107117 0.493 134.096268 0.212 136.087021 0.624 137.107376 0.739 139.123032 21.613001 139.132385 0.403 142.068558 0.225 144.084 0.187 149.107285 0.293 151.123138 0.42 153.048187 0.203 153.102295 0.174 161.107498 0.778 166.13414 0.634 167.075058 0.217 167.084641 0.658 167.09137 0.333 167.118149 100.0 167.144623 0.795 167.151382 0.763 167.160797 0.239 167.170151 0.163 168.121933 0.134 172.043015 0.356 173.516846 0.127 173.522141 0.224 173.525452 0.241 173.532013 0.17 178.134247 8.927 180.150162 0.284 183.095856 0.217 185.111191 0.132 199.054169 0.54 206.129288 4.444 211.181351 0.211 224.140091 0.193 233.63916 0.143 252.153381 1.253 255.116837 0.709 280.148743 1.04 298.15979 0.219 308.196991 0.23 326.153992 0.131 338.207977 0.326 382.215271 0.232 410.210999 0.495 412.22699 0.546 440.221832 17.283001 END IONS BEGIN IONS TITLE=CCMSLIB00010132087 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132087 SCANS=2363 44.049477 0.85 45.044697 0.474 55.054153 6.621 56.049412 1.832 57.044624 10.402 57.06979 13.204 58.065022 1.982 67.054115 1.542 68.049271 0.551 69.044586 6.863 69.06971 0.405 70.064949 0.664 71.060257 0.671 75.026169 0.636 79.054024 1.131 80.049324 2.831 81.044617 1.301 81.05719 0.261 81.069778 0.952 82.052452 0.825 82.065086 0.649 83.060242 1.197 83.085381 3.105 84.068161 0.453 84.08065 4.474 85.03952 3.09 85.07589 3.674 91.054222 0.245 93.069687 0.557 94.065025 1.878 95.060326 0.304 95.085411 2.588 96.055588 0.744 96.080658 2.312 97.039604 0.373 97.075874 0.317 98.096313 5.694 100.111961 4.75 105.069771 0.582 108.080711 0.451 110.096344 6.977 111.091614 2.74 112.112022 2.165 113.029381 0.279 120.080849 0.254 122.096413 7.413 124.099525 0.329 126.037262 0.346 127.122971 5.209 128.052917 1.975 128.107025 0.817 134.096268 0.375 136.087021 1.106 137.107452 1.31 139.123001 38.293999 139.132385 0.715 144.084091 0.332 149.107285 0.519 151.123138 0.744 153.048187 0.36 161.107529 1.378 166.134048 0.904 167.084717 0.71 167.091476 0.463 167.118149 100.0 167.144791 0.588 167.151505 0.758 167.160782 0.296 172.043106 0.28 173.525452 0.427 178.134262 15.816 180.150162 0.504 183.095703 0.385 199.054367 0.475 206.129379 2.766 224.140091 0.343 252.153412 0.596 280.149841 0.319 END IONS BEGIN IONS TITLE=CCMSLIB00010132088 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132088 SCANS=2364 48.912064 1.647 48.914925 1.219 57.069946 0.856 127.123131 1.046 167.118164 100.0 173.516846 0.568 173.522141 1.002 173.532822 0.563 178.134628 0.712 206.129211 1.41 233.63916 0.639 382.214264 0.689 410.211243 2.218 412.227173 2.445 440.221863 77.438004 END IONS BEGIN IONS TITLE=CCMSLIB00010132089 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132089 SCANS=2365 41.778286 0.175 41.780449 0.189 55.054325 0.567 56.049561 0.247 57.044758 1.882 57.069904 6.35 67.05426 0.148 69.044708 0.834 75.026337 0.168 79.054161 0.176 80.049477 0.43 83.060371 0.132 83.085442 0.438 84.080757 0.618 85.03968 0.781 85.076073 0.496 94.06498 0.182 95.085571 0.316 96.080757 0.262 97.039757 0.136 98.096466 1.512 100.112061 1.498 110.09642 1.887 111.09185 0.425 112.11216 0.39 122.096474 1.432 126.037308 0.155 127.123055 2.894 128.052994 0.887 128.107193 0.493 137.107224 0.365 139.123077 11.976 142.068558 0.225 144.083878 0.134 153.102295 0.174 161.107346 0.127 166.134216 0.634 167.075058 0.217 167.084595 0.658 167.091293 0.333 167.118149 100.0 167.144562 0.795 167.151321 0.763 167.160797 0.239 167.170151 0.163 168.121933 0.134 172.042984 0.356 173.531418 0.17 178.134216 7.987 183.096039 0.19 185.111191 0.132 199.054077 0.54 206.129257 4.444 211.181351 0.211 252.153381 1.253 255.116837 0.709 280.14856 1.04 298.15979 0.219 308.196991 0.23 326.153992 0.131 338.207977 0.326 382.215942 0.232 410.210449 0.226 412.226227 0.128 440.220795 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010132090 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132090 SCANS=2366 44.049477 0.85 45.044697 0.474 55.054153 6.621 56.049412 1.832 57.044624 10.402 57.06979 13.204 58.065022 1.982 67.054115 1.542 68.049271 0.551 69.044586 6.863 69.06971 0.405 70.064949 0.664 71.060257 0.671 75.026169 0.636 79.054024 1.131 80.049324 2.831 81.044617 1.301 81.05719 0.261 81.069778 0.952 82.052452 0.825 82.065086 0.649 83.060242 1.197 83.085381 3.105 84.068161 0.453 84.08065 4.474 85.03952 3.09 85.07589 3.674 91.054222 0.245 93.069687 0.557 94.065025 1.878 95.060326 0.304 95.085411 2.588 96.055588 0.744 96.080658 2.312 97.039604 0.373 97.075874 0.317 98.096313 5.694 100.111961 4.75 105.069771 0.582 108.080711 0.451 110.096344 6.977 111.091614 2.74 112.112022 2.165 113.029381 0.279 120.080849 0.254 122.096413 7.413 124.099525 0.329 126.037262 0.346 127.122971 5.209 128.052917 1.975 128.107025 0.817 134.096268 0.375 136.087021 1.106 137.107452 1.31 139.123001 38.293999 139.132385 0.715 144.084091 0.332 149.107285 0.519 151.123138 0.744 153.048187 0.36 161.107529 1.378 166.134048 0.904 167.084717 0.71 167.091476 0.463 167.118149 100.0 167.144791 0.588 167.151505 0.758 167.160782 0.296 172.043106 0.28 173.525452 0.427 178.134262 15.816 180.150162 0.504 183.095703 0.385 199.054367 0.475 206.129379 2.766 224.140091 0.343 252.153412 0.596 280.149841 0.319 END IONS BEGIN IONS TITLE=CCMSLIB00010132091 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132091 SCANS=2367 48.912064 1.647 48.914925 1.219 57.069946 0.856 127.123131 1.046 167.118164 100.0 173.522141 1.002 178.134628 0.712 206.129211 1.41 233.63916 0.639 382.214264 0.689 410.211243 2.218 412.227173 2.445 440.221863 77.438004 END IONS BEGIN IONS TITLE=CCMSLIB00010132092 PEPMASS=440.221 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=MCE-DRUG NAME=Pivmecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 INCHIAUX=NPGNOVNWUSPMDP-UTEPHESZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132092 SCANS=2368 41.778286 0.175 41.780449 0.189 55.054325 0.567 56.049561 0.247 57.044758 1.882 57.069904 6.35 67.05426 0.148 69.044708 0.834 75.026337 0.168 79.054161 0.176 80.049477 0.43 83.060371 0.132 83.085442 0.438 84.080757 0.618 85.03968 0.781 85.076073 0.496 94.06498 0.182 95.085571 0.316 96.080757 0.262 97.039757 0.136 98.096466 1.512 100.112061 1.498 110.09642 1.887 111.09185 0.425 112.11216 0.39 122.096474 1.432 126.037308 0.155 127.123055 2.894 128.052994 0.887 128.107193 0.493 137.107224 0.365 139.123077 11.976 142.068558 0.225 144.083878 0.134 153.102295 0.174 161.107346 0.127 166.134216 0.634 167.075058 0.217 167.084595 0.658 167.091293 0.333 167.118149 100.0 167.144562 0.795 167.151321 0.763 167.160797 0.239 167.170151 0.163 168.121933 0.134 172.042984 0.356 173.531311 0.17 178.134232 7.987 183.096039 0.19 185.111191 0.132 199.054077 0.54 206.129257 4.444 211.181351 0.211 252.153381 1.253 255.116837 0.709 280.14856 1.04 298.15979 0.219 308.196991 0.23 326.153992 0.131 338.207977 0.326 382.215942 0.232 410.210449 0.226 412.226227 0.128 440.220795 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010132093 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010132093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132093 SCANS=2369 41.038692 0.551 42.03392 2.341 43.029171 1.061 46.995018 0.715 51.023006 1.15 52.018269 1.012 53.013493 1.766 53.038643 31.049 54.03389 2.096 55.934448 0.273 56.049534 0.393 57.934811 3.929 59.930264 4.787 61.010597 1.602 62.018417 2.266 62.989941 1.554 63.023014 0.273 65.038589 94.695 65.041183 0.452 66.03389 1.499 67.028954 1.315 68.0494 1.844 69.044754 4.574 70.028809 0.424 70.064995 1.916 75.945404 0.352 77.940819 0.4 79.021126 0.903 79.029114 1.523 80.049484 72.999001 80.05162 1.127 92.049484 100.0 92.052139 1.034 92.055641 0.891 92.900337 1.366 92.903687 0.45 93.05722 1.183 93.901535 0.906 94.039871 0.952 94.065117 9.003 94.89917 4.175 96.044441 1.179 96.055626 48.299 96.058502 0.647 96.062965 0.555 97.039688 15.087 104.910202 0.323 104.930389 0.284 106.925827 0.465 108.044411 88.434998 108.04821 0.871 108.051743 0.586 110.060051 15.607 119.917496 0.859 120.055702 1.17 121.912842 1.134 122.940842 0.306 124.936363 0.403 137.928207 3.289 138.935791 1.073 139.923599 4.103 140.931381 1.573 149.715652 0.946 149.919144 0.319 152.951385 1.598 154.947052 2.446 156.01152 78.196999 157.88652 0.271 157.890152 1.407 158.002136 0.83 168.056152 0.575 170.91539 0.748 172.913864 8.16 173.521881 0.286 173.52565 0.466 174.022354 6.525 174.951843 0.607 175.901215 1.208 176.012787 5.415 185.082611 3.346 188.926773 1.065 189.925934 0.68 190.924637 10.121 190.946564 1.062 192.96225 1.058 208.935379 1.112 251.060196 23.618999 252.965698 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010132094 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010132094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132094 SCANS=2370 46.994995 0.914 57.934719 1.222 59.930111 0.907 61.010548 2.049 62.018387 2.898 65.038475 36.660999 67.028954 1.681 68.04937 2.358 70.064995 2.45 79.021126 1.155 80.049377 7.312 92.0494 64.193001 92.055641 1.139 93.057144 1.513 94.039871 1.217 94.065117 11.513 94.89949 0.969 96.055557 25.629 96.062965 0.71 97.039558 0.985 108.04435 55.241001 108.051743 0.75 110.060013 19.959 120.055695 1.496 121.912643 0.759 137.928329 3.6 138.935684 0.711 139.92366 3.796 140.931503 0.935 152.951187 0.835 154.947357 1.079 156.01152 100.0 157.890182 1.139 158.002136 1.062 168.056442 0.703 170.91539 0.956 172.913925 10.435 174.022354 8.345 174.951843 0.776 175.901245 1.544 176.012787 6.925 185.082611 4.279 188.926773 1.362 189.925934 0.87 190.924637 12.942 190.946564 1.359 192.96225 1.353 208.935379 1.423 251.060196 30.205 252.965698 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010132095 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=MCE-DRUG NAME=sulfadiazine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010132095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132095 SCANS=2371 46.994995 1.424 57.934719 1.904 59.930111 1.413 61.010578 3.192 62.018379 4.514 65.038475 57.111 67.028954 2.619 68.049339 2.511 70.065041 3.817 80.049377 11.39 92.0494 100.0 92.055641 1.775 93.057144 2.356 94.039871 1.896 94.065018 2.802 94.89949 1.51 96.055542 36.104 96.062965 1.106 97.039558 1.534 108.044357 86.055 108.05162 1.12 110.06002 31.091999 120.055687 2.069 121.912643 1.182 137.928329 5.608 138.935684 1.108 139.92366 5.914 140.931503 1.457 156.011642 1.789 157.890182 1.774 168.056442 1.095 172.913681 1.109 175.901245 2.406 185.082932 1.814 END IONS BEGIN IONS TITLE=CCMSLIB00010132096 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=MCE-DRUG NAME=sulfadiazine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010132096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132096 SCANS=2372 61.010506 1.673 62.018406 1.777 65.038383 1.503 68.049309 2.891 70.064911 1.754 79.021088 1.39 92.049347 47.462002 92.055634 0.899 94.064972 10.225 96.055481 31.424 108.044289 65.293999 108.051857 0.92 110.059952 7.107 120.055664 1.834 152.951187 1.024 154.947357 1.322 156.011475 100.0 158.002197 1.302 170.91539 1.172 172.913879 12.794 174.022537 2.206 174.951843 0.951 176.012741 6.895 185.082535 5.247 188.9272 1.293 189.925934 1.067 190.924606 9.762 192.962219 1.658 251.06041 4.808 END IONS BEGIN IONS TITLE=CCMSLIB00010132097 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=MCE-DRUG NAME=sulfadiazine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010132097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132097 SCANS=2373 68.049568 0.967 79.021156 1.155 92.049591 10.557 94.065239 11.513 96.055687 18.51 108.044495 19.039 110.060089 2.101 120.055763 0.716 156.011566 100.0 158.00206 0.941 172.914017 6.061 174.022324 8.345 176.012817 6.925 185.082611 2.771 188.926453 1.362 190.924652 12.942 190.946564 1.359 192.96228 1.253 208.935379 1.423 251.060165 30.205 252.965698 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010132098 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132098 SCANS=2374 42.033798 1.437 43.041641 0.365 44.049377 9.72 44.051632 0.42 56.049328 4.899 57.057137 4.659 57.934837 0.355 58.064938 12.579 59.930302 0.425 61.010666 0.403 62.018497 0.216 68.049248 19.190001 68.053535 0.46 68.055611 0.345 69.057091 6.67 70.064919 19.459 70.069519 0.358 71.060173 1.356 71.072777 0.808 72.937157 0.47 74.937508 0.852 82.064941 0.917 84.068024 0.293 84.080521 0.368 85.075821 9.112 90.903305 0.173 92.948097 0.368 94.900101 0.229 99.091507 52.870998 99.098259 0.626 102.914696 0.181 104.930328 0.149 105.057709 0.321 105.917038 0.142 118.924889 0.52 122.940956 0.19 128.049454 2.455 129.057312 5.247 130.065033 2.274 133.948288 0.739 137.92804 0.554 138.935715 0.139 139.923492 0.552 140.931381 0.148 144.044495 1.24 146.06015 11.271 146.958649 0.195 149.713638 0.413 149.716568 0.583 149.719193 0.158 151.958893 0.505 152.95137 1.251 154.946854 0.343 156.055771 4.758 157.890274 0.149 160.02182 0.511 171.915619 0.178 172.913834 1.124 172.918777 0.144 173.522659 0.375 173.525436 0.343 189.92627 0.293 190.924713 0.635 192.01178 0.76 194.027283 0.875 206.962372 0.683 213.914749 0.683 221.039474 0.356 235.054077 0.706 250.928391 0.884 264.080933 0.452 292.035309 0.602 292.050293 0.534 292.111755 100.0 292.173431 0.52 292.188995 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010132099 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132099 SCANS=2375 42.033756 1.437 43.041641 0.365 44.049366 9.72 44.051632 0.42 56.049313 4.899 57.057137 4.659 58.064938 12.579 68.049248 19.190001 68.053535 0.46 68.055611 0.345 69.057091 6.67 70.064911 19.459 70.069519 0.358 71.060143 1.356 71.072777 0.808 82.064919 0.917 84.068024 0.293 84.080521 0.368 85.075821 9.112 99.091492 52.870998 99.098259 0.626 105.057709 0.321 128.049454 2.455 129.057312 5.247 130.065033 2.274 144.044495 1.24 146.06015 11.271 152.951111 0.475 156.055771 4.758 160.02182 0.511 172.913773 0.835 173.522614 0.375 190.925064 0.529 192.01178 0.76 194.027283 0.875 206.962372 0.683 213.914749 0.683 221.039474 0.356 235.054077 0.706 250.928391 0.884 264.080933 0.452 292.035309 0.602 292.050293 0.534 292.111755 100.0 292.173431 0.52 292.188995 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010132100 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132100 SCANS=2376 42.033756 2.719 43.041641 0.691 44.04937 18.384001 44.051632 0.794 56.049313 9.266 57.057137 8.812 58.064941 23.792 68.049248 36.296001 68.053535 0.87 68.055611 0.653 69.057098 12.616 70.064903 36.804001 70.069519 0.676 71.060143 2.565 71.072777 1.529 82.064919 1.734 84.068024 0.554 84.080521 0.695 85.075821 17.233999 99.091515 100.0 99.098259 1.183 105.057709 0.607 128.049454 4.643 129.057312 9.925 130.065186 4.301 144.044495 2.345 146.06015 21.316999 152.951111 0.899 156.055771 9.0 160.02182 0.966 192.011963 1.437 194.027603 1.655 221.039474 0.674 235.054031 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010132101 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132101 SCANS=2377 44.049282 0.384 99.091324 2.373 130.064667 0.497 172.913574 0.546 206.962555 0.683 213.914627 0.683 235.054428 0.441 250.928375 0.884 292.035309 0.602 292.050293 0.534 292.111755 100.0 292.173431 0.52 292.188843 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010132102 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132102 SCANS=2378 44.049282 1.37 58.064827 1.392 68.049042 0.622 69.056946 0.756 99.091309 8.229 130.06485 1.446 172.913895 1.358 173.522614 0.61 190.925064 0.86 192.011353 0.547 194.026917 1.247 206.96196 0.512 213.914917 0.726 235.053894 1.149 250.928421 0.597 264.080933 0.735 292.111786 100.0 292.18927 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010132103 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132103 SCANS=2379 44.049461 18.073999 58.065029 18.638 68.049286 27.959 69.057091 14.229 70.064964 47.43 85.075768 14.941 99.09153 100.0 146.06012 15.418 END IONS BEGIN IONS TITLE=CCMSLIB00010132104 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132104 SCANS=2380 42.033756 2.719 43.041641 0.691 44.049366 18.384001 44.051632 0.794 56.049313 9.266 57.057137 8.812 58.064938 23.792 68.049248 36.296001 68.053535 0.87 68.055611 0.653 69.057098 12.616 70.064903 36.804001 70.069519 0.676 71.060143 2.565 71.072777 1.529 82.064919 1.734 84.068024 0.554 84.080521 0.695 85.075821 17.233999 99.091507 100.0 99.098259 1.183 105.057709 0.607 128.049454 4.643 129.057312 9.925 130.065186 4.301 144.044495 2.345 146.060165 21.316999 152.951111 0.899 156.055771 9.0 160.02182 0.966 192.011963 1.437 194.027603 1.655 221.039474 0.674 235.054031 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010132105 PEPMASS=292.111 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=MCE-DRUG NAME=Fasudil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(c1cccc2c1ccnc2)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 INCHIAUX=NGOGFTYYXHNFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132105 SCANS=2381 44.049282 1.37 58.064827 1.392 68.049042 0.622 69.056946 0.756 99.091309 8.229 130.06485 1.446 172.913895 1.358 173.522614 0.61 190.925064 0.86 192.011353 0.547 194.026917 1.247 206.96196 0.512 235.053894 1.149 250.928421 0.597 264.080933 0.735 292.111786 100.0 292.18927 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010132106 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132106 SCANS=2382 41.038494 1.006 42.033909 9.69 43.017921 0.381 43.029156 1.64 43.041729 0.233 44.049549 0.887 44.979446 0.717 45.033554 6.382 45.974674 0.885 46.995075 1.63 56.013142 0.536 56.049461 31.281 56.052498 0.835 57.033543 2.123 57.069798 18.367001 58.065166 2.062 58.995026 0.497 59.990273 5.243 61.018913 0.251 62.005924 2.924 68.036888 0.297 68.0495 0.566 69.044724 20.716999 70.028786 0.286 70.052574 0.898 71.990257 1.96 72.044395 0.384 73.969498 0.48 74.005875 15.652 74.059998 93.238998 74.06382 1.575 74.067177 1.338 74.069618 0.821 76.021576 1.096 84.044411 0.319 84.985489 0.416 85.052246 0.399 85.969528 3.17 86.00592 0.872 86.060028 11.107 87.985161 0.486 99.001183 0.442 100.075851 0.291 101.016823 1.372 102.000847 0.304 104.016449 1.833 111.055313 0.395 112.063126 0.694 113.034569 0.572 113.066307 0.373 113.070953 59.862 113.073906 1.171 113.075653 0.61 114.996117 0.55 118.032097 2.102 126.996117 0.297 127.050247 0.322 127.991333 0.939 128.02774 0.436 130.007019 0.316 130.122742 2.306 132.011414 1.042 144.022644 23.334 144.025391 0.268 144.036179 0.483 145.006668 1.676 145.043045 14.425 149.704987 0.33 149.712875 0.675 149.715881 1.165 149.718887 0.7 149.721527 0.261 149.726456 0.364 154.061142 0.331 158.092438 0.703 159.022354 5.757 167.069092 1.019 170.038467 1.111 172.054092 4.59 173.521042 0.578 173.523926 0.652 173.526093 0.295 173.529877 0.493 188.039001 0.442 188.041168 0.279 188.049026 59.851002 200.049011 2.513 243.09137 5.376 244.056076 0.239 244.060516 0.619 244.063522 0.401 244.075348 100.0 244.086975 0.528 244.090057 0.639 261.036469 0.636 261.102051 74.176003 317.164856 48.014 317.325073 0.974 END IONS BEGIN IONS TITLE=CCMSLIB00010132107 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132107 SCANS=2383 41.038494 1.079 44.049522 0.531 45.03334 0.677 56.049355 32.049999 56.052498 0.896 57.06979 19.698 58.065063 0.584 59.989967 0.734 69.044548 0.794 74.005669 4.287 74.059937 100.0 74.064384 1.689 74.067177 1.435 74.069618 0.88 86.05986 3.235 104.01638 0.558 113.070724 15.219 118.031868 0.561 130.122787 2.473 144.022537 17.971001 144.036179 0.518 145.006607 0.942 145.042938 4.654 158.092438 0.754 159.022339 1.41 170.038452 1.191 172.054138 1.144 173.520584 0.619 173.522705 0.667 173.525879 0.651 173.529877 0.529 188.049088 23.851999 200.048874 0.9 243.091507 3.268 244.075577 34.643002 261.036469 0.682 261.102142 79.554001 317.164856 51.494999 317.325073 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010132108 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132108 SCANS=2384 41.038494 1.488 44.049522 0.732 45.03334 0.934 56.049309 44.205002 56.052498 1.236 57.069702 27.169001 58.065063 0.805 59.989967 1.013 69.044548 1.095 74.005669 5.913 74.059776 100.0 74.064713 2.329 74.067177 1.979 74.069527 1.214 86.05986 4.462 104.01638 0.769 113.070724 20.990999 118.031868 0.774 144.022522 24.785999 144.036179 0.714 145.006607 1.299 145.042938 6.419 159.022339 1.945 170.038452 1.643 172.054138 1.577 173.520584 0.854 188.049057 27.41 200.048874 1.242 244.075821 5.168 END IONS BEGIN IONS TITLE=CCMSLIB00010132109 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132109 SCANS=2385 56.049538 6.537 57.069923 10.203 74.060036 100.0 74.064056 1.68 74.06971 0.812 130.122681 2.465 144.022705 0.964 158.092438 0.754 173.522705 0.667 173.529877 0.529 188.049072 23.851999 243.091309 3.268 244.075485 34.643002 261.101959 54.688999 317.164459 6.587 317.324524 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010132110 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132110 SCANS=2386 56.049603 1.159 57.069939 3.205 74.060013 39.075001 130.12291 3.109 173.525879 0.819 188.049286 7.188 243.091949 1.933 244.075775 16.01 261.036469 0.857 261.102264 100.0 317.164886 64.730003 317.325409 1.313 END IONS BEGIN IONS TITLE=CCMSLIB00010132111 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132111 SCANS=2387 41.038494 1.488 44.049522 0.732 45.03334 0.934 56.049305 44.205002 56.052498 1.236 56.053963 0.843 57.069695 27.169001 58.065063 0.805 59.989967 1.013 69.044548 1.095 74.005669 5.913 74.059769 100.0 74.064713 2.329 74.067177 1.979 74.069527 1.214 86.059814 4.462 104.01638 0.769 113.070717 20.990999 118.031868 0.774 144.022522 24.785999 144.036179 0.714 145.006607 1.299 145.042938 6.419 159.022339 1.945 170.038452 1.643 172.054138 1.577 173.521332 0.756 188.049042 27.41 200.048874 1.242 244.075821 5.168 END IONS BEGIN IONS TITLE=CCMSLIB00010132112 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132112 SCANS=2388 56.049557 6.537 57.069946 10.203 74.060059 100.0 74.064056 1.68 74.06971 0.812 130.122681 2.465 144.022705 0.964 158.092438 0.754 173.522705 0.667 188.049072 23.851999 243.091309 3.268 244.075439 34.643002 261.101898 54.688999 317.164368 6.587 317.324524 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010132113 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=MCE-DRUG NAME=timolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 INCHIAUX=BLJRIMJGRPQVNF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132113 SCANS=2389 56.049603 1.159 57.069939 3.205 74.060059 39.075001 130.12291 3.109 173.525879 0.819 188.049316 7.188 243.091949 1.933 244.07579 16.01 261.036469 0.857 261.102295 100.0 317.164948 64.730003 317.325256 1.313 END IONS BEGIN IONS TITLE=CCMSLIB00010132114 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132114 SCANS=2390 48.683968 1.741 48.686825 2.186 56.04937 12.037 66.033737 1.004 81.044693 0.457 83.060127 4.335 86.0961 1.713 89.038635 0.516 104.049484 0.516 106.064888 1.655 108.055458 0.973 116.049431 0.689 118.06488 0.903 130.065262 0.587 131.060349 0.691 131.073166 0.46 133.075851 2.039 140.049545 0.639 142.052505 0.686 143.060196 1.261 145.075867 1.813 146.071426 0.44 146.083694 1.486 149.713715 2.116 149.716156 2.774 155.060486 0.531 156.05545 0.463 156.067917 0.634 157.076019 1.539 158.084 0.434 159.091553 3.749 160.086792 1.92 161.094193 1.955 163.054276 0.58 163.086655 0.951 164.049469 0.692 168.080887 0.5 169.063965 0.817 169.075897 2.162 170.07132 1.163 171.078812 1.468 171.091644 0.616 172.087143 1.796 173.51889 1.201 173.523422 1.594 173.52597 1.322 173.528473 1.245 174.102493 4.81 175.041809 0.457 175.110596 1.615 181.063553 0.41 182.071335 2.574 183.079254 1.561 183.091949 0.645 184.086975 11.755 185.094833 3.815 186.102509 3.541 187.05452 0.75 188.049637 1.851 189.044739 0.526 189.057602 0.593 190.065292 1.775 191.073181 0.785 192.068161 0.518 194.059998 0.442 194.071411 0.648 195.079086 1.326 196.086975 2.481 197.082397 0.84 197.094803 1.676 198.102509 3.907 199.097961 0.476 200.117172 1.198 204.081131 1.44 207.091644 0.414 208.074509 0.414 208.08728 0.71 209.081955 0.907 210.102615 4.239 211.098007 1.209 211.11026 5.144 213.113342 1.885 217.063416 0.475 219.091446 1.393 220.099274 0.399 223.097549 1.658 225.101669 0.395 225.11348 1.84 232.087463 0.417 232.09964 0.398 233.107361 2.438 234.07785 0.457 234.102783 2.391 236.09343 0.575 237.10199 1.711 244.074783 0.791 244.088593 0.976 245.082764 0.482 246.102844 1.105 248.118393 1.742 249.126526 0.404 252.12442 2.486 258.103058 1.085 259.097931 0.419 261.113953 0.486 269.082611 0.435 272.105865 0.551 273.114044 1.333 274.122772 0.843 275.129669 1.924 283.098328 0.626 284.093506 0.54 284.106262 0.473 285.114105 1.244 286.109161 2.193 287.128448 0.921 297.1138 0.704 298.109436 0.469 299.129578 2.025 300.125793 3.678 301.133331 4.336 302.140503 5.851 310.108643 0.912 311.104309 1.078 312.112488 0.609 312.124695 2.194 313.132629 1.332 313.139862 3.7 313.144897 1.684 314.140259 0.881 314.148865 3.299 314.152649 0.586 315.14917 1.477 316.155975 3.394 325.119873 0.863 325.130493 1.136 326.127716 2.362 326.140045 5.009 327.13559 12.903 328.155853 9.055 329.175873 1.435 340.154755 1.457 341.151123 14.225 342.158752 12.779 355.165985 0.921 357.182129 95.552002 438.171082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132115 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132115 SCANS=2391 48.683968 1.741 48.686825 2.186 56.049286 12.037 66.0336 1.004 83.060036 4.335 86.0961 1.713 106.064735 1.655 108.055374 0.973 118.06488 0.903 133.075684 2.039 143.059921 1.261 145.075729 1.813 146.083542 1.486 157.076126 1.539 159.091476 3.749 160.086777 1.92 161.094193 1.955 169.075668 2.162 170.07106 1.163 171.078552 1.468 172.087067 1.796 173.51889 1.201 173.528473 1.245 174.102432 4.81 175.110596 1.615 182.071136 2.574 183.079117 1.561 184.086853 11.755 185.094818 3.815 186.102463 3.541 195.078964 1.326 196.086792 2.481 197.094742 1.676 198.102524 3.907 200.117172 1.198 204.081268 1.44 209.081329 0.907 210.102554 4.239 211.110214 5.144 213.113342 1.885 219.09108 1.393 223.097443 1.658 225.113327 1.84 233.107178 2.438 234.102783 2.391 237.102478 1.711 244.088593 0.976 246.102921 1.105 248.118286 1.742 252.124435 2.486 258.103119 1.085 273.114105 1.333 274.12323 0.843 275.129608 1.924 285.114532 1.244 286.109253 2.193 287.128448 0.921 299.12973 2.025 300.126465 3.678 301.133453 4.336 302.140503 5.851 310.108215 0.912 312.124756 2.194 313.139862 3.7 314.148865 3.299 315.149506 1.477 316.156036 3.394 325.130493 1.136 326.139923 5.009 327.135681 12.903 328.155701 9.055 329.175323 1.435 340.15451 1.457 341.151245 14.225 342.158752 12.779 355.165985 0.921 357.182068 95.552002 438.171082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132116 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132116 SCANS=2392 56.049232 37.777 66.0336 3.151 83.059998 13.604 86.09623 2.875 106.064735 5.194 108.055374 3.055 118.06488 2.833 133.075684 6.4 143.059921 3.959 145.075729 5.689 146.083542 4.664 157.076126 4.83 159.091476 11.767 160.086456 6.026 161.094193 6.136 169.075668 6.786 170.07106 3.651 171.078552 4.608 172.087067 5.635 173.528458 3.479 174.102295 15.094 175.110596 5.07 182.071136 8.078 183.079117 4.898 184.086792 36.889999 185.094849 11.973 186.102463 11.114 195.078964 4.162 196.086792 7.786 197.094742 5.26 198.102371 12.262 200.117172 3.761 204.081268 4.519 209.081329 2.847 210.102524 13.303 211.110092 16.143 213.113342 5.915 219.09108 4.373 223.097443 5.202 225.112869 5.776 233.106964 7.652 234.102783 7.504 237.102478 5.37 244.088593 3.062 246.102921 3.467 248.118286 5.467 252.124435 7.801 258.103119 3.405 273.114105 4.184 274.12323 2.647 275.129395 6.037 285.114532 3.906 286.109253 6.883 287.128448 2.892 299.12973 6.354 300.126465 11.542 301.133484 13.609 302.140564 18.363001 310.108215 2.861 312.124756 6.886 313.139862 11.611 314.148865 10.355 315.149506 4.637 316.155945 10.65 325.130493 3.565 326.139954 15.719 327.135773 40.493999 328.155762 28.417 329.175079 4.505 340.153442 3.361 341.151184 44.643002 342.158875 40.105999 355.165985 2.891 357.182343 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132117 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132117 SCANS=2393 48.683968 1.741 48.686825 2.186 86.096031 1.713 173.528488 1.245 357.181946 2.229 438.171173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132118 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132118 SCANS=2394 56.049454 3.948 83.060158 1.277 160.087341 1.15 173.51889 1.256 174.102722 2.251 184.086975 5.13 185.094742 1.441 186.102448 2.991 198.103088 1.061 210.102615 2.309 211.110474 2.56 225.114029 1.266 233.107574 1.438 275.130066 1.0 301.133392 2.191 302.14032 2.412 316.156128 2.921 326.139832 1.907 327.135406 3.997 328.15564 9.255 329.17572 0.984 340.155304 1.525 341.15152 3.728 342.158508 6.981 357.181976 100.0 438.170502 14.864 END IONS BEGIN IONS TITLE=CCMSLIB00010132119 PEPMASS=441.185 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=MCE-DRUG NAME=SERTINDOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) INCHIAUX=GZKLJWGUPQBVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132119 SCANS=2395 41.038662 1.229 42.033909 21.867001 43.054314 0.788 44.049553 3.385 49.019066 0.11 49.021793 0.192 53.038635 0.138 54.033855 0.146 55.041695 1.345 56.049454 0.518 57.05735 0.286 58.064976 1.266 68.049446 2.298 70.02874 10.079 70.030937 0.095 70.065079 20.788 70.067352 0.187 70.069458 0.112 71.060287 8.811 71.064911 0.129 72.044449 0.09 84.080605 1.328 85.039635 0.071 85.075943 0.438 98.09642 0.129 110.096306 0.133 113.052223 0.27 113.060066 0.134 113.063683 0.126 113.066299 0.349 113.070885 100.0 113.074623 1.147 113.078598 1.148 113.080978 0.12 113.084801 0.6 113.089264 0.573 113.094444 0.227 113.099945 0.111 142.09729 0.701 149.713181 0.059 149.716248 0.404 173.519562 0.168 173.523636 0.226 173.52597 0.14 196.144653 0.813 270.048279 0.22 355.137878 0.544 358.184784 0.188 441.185547 9.564 END IONS BEGIN IONS TITLE=CCMSLIB00010132120 PEPMASS=441.185 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=MCE-DRUG NAME=SERTINDOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) INCHIAUX=GZKLJWGUPQBVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132120 SCANS=2396 42.033802 0.791 44.049469 0.387 49.019066 0.172 49.021793 0.301 56.049355 0.751 58.064976 1.987 68.049316 1.059 70.028557 1.55 70.064919 10.078 70.069458 0.176 71.060165 10.944 71.064911 0.202 84.080605 2.084 85.075752 0.409 110.096214 0.209 113.052223 0.423 113.060425 0.21 113.070763 100.0 113.078896 1.802 113.084923 0.941 113.089264 0.9 113.094444 0.356 113.099945 0.175 142.097244 1.101 173.519562 0.263 173.523376 0.355 196.144714 1.159 270.048279 0.345 355.138458 0.766 358.184784 0.295 441.185547 15.008 END IONS BEGIN IONS TITLE=CCMSLIB00010132121 PEPMASS=441.185 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=MCE-DRUG NAME=SERTINDOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) INCHIAUX=GZKLJWGUPQBVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132121 SCANS=2397 42.033783 0.998 44.049469 0.488 56.049358 0.948 58.064968 2.507 68.049316 1.336 70.028549 1.956 70.064911 12.717 70.069458 0.222 71.060158 13.811 71.064911 0.255 84.080589 2.63 85.075752 0.517 110.096291 0.244 113.060425 0.264 113.07074 100.0 113.078957 1.864 113.084885 1.015 113.089249 0.927 113.094406 0.386 142.097412 0.231 173.519562 0.332 270.048279 0.436 END IONS BEGIN IONS TITLE=CCMSLIB00010132122 PEPMASS=441.185 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=MCE-DRUG NAME=SERTINDOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) INCHIAUX=GZKLJWGUPQBVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132122 SCANS=2398 49.019066 1.146 49.021793 2.008 113.070534 34.641998 142.097092 7.333 173.522522 1.948 196.14444 1.277 441.185486 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132123 PEPMASS=441.185 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=MCE-DRUG NAME=SERTINDOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) INCHIAUX=GZKLJWGUPQBVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132123 SCANS=2399 42.033863 0.247 56.049351 0.37 58.064987 1.47 68.049324 0.31 70.028603 0.379 70.064941 3.318 71.060188 4.594 84.080635 1.349 110.096146 0.209 113.052223 0.423 113.070793 100.0 113.078842 1.802 113.084961 0.941 113.089279 0.9 113.094475 0.356 113.099945 0.175 142.097473 0.589 173.524078 0.355 196.14476 1.159 355.138458 0.766 358.184784 0.295 441.186462 1.006 END IONS BEGIN IONS TITLE=CCMSLIB00010132124 PEPMASS=481.132 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=MCE-DRUG NAME=cefepime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 INCHIAUX=HVFLCNVBZFFHBT-ZKDACBOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132124 SCANS=2400 41.038643 0.497 44.049488 1.016 44.979389 1.842 45.033588 0.4 51.02298 0.39 53.038574 2.716 55.029167 0.326 68.049423 1.374 69.987076 0.359 71.990051 0.831 72.998001 0.627 78.033844 0.678 79.041695 0.326 80.049362 5.998 83.990265 0.489 85.010551 6.677 86.096397 100.0 86.101196 1.9 86.108795 0.838 93.044701 0.594 94.040001 0.944 94.052521 0.438 95.060341 2.503 96.044418 0.699 96.998123 0.571 97.010567 8.419 97.993309 0.476 99.00106 1.534 100.008995 0.536 105.044617 0.635 106.028664 1.226 106.052551 3.76 107.060394 2.564 108.068207 0.655 109.076073 1.066 111.013657 1.719 112.02153 18.045 114.000763 1.501 120.055611 0.521 122.005798 1.201 124.008987 2.535 124.021568 3.809 125.004181 54.615002 125.013222 1.117 126.012039 14.814 127.019936 0.926 134.058762 0.492 138.012161 0.53 139.020157 0.929 139.032501 10.317 140.01651 14.857 140.040344 0.383 140.999176 9.011 141.048141 1.825 144.022675 3.543 149.71521 2.197 149.717316 1.976 151.032227 0.778 151.050156 0.422 151.991791 0.718 152.016251 3.862 152.039597 0.656 153.023041 3.314 154.00679 1.014 156.02272 7.327 156.047882 1.082 158.027252 0.835 166.030945 5.211 167.027618 32.999001 173.515594 0.793 173.521576 0.844 173.524033 1.26 173.526855 0.447 173.533585 0.669 174.032867 0.737 176.028214 0.938 179.002594 3.445 180.010529 0.764 181.01825 4.028 182.026154 1.58 183.033875 0.625 184.017746 0.663 185.037964 0.827 189.036362 0.621 190.04361 0.619 191.027283 0.706 197.049347 4.565 201.044342 1.329 202.028259 1.373 205.054749 0.906 209.013138 2.321 210.021332 0.66 211.028763 3.492 212.036499 1.951 213.04451 1.387 215.990067 1.794 217.054932 2.266 232.065506 1.361 241.03949 7.503 242.049866 0.575 244.065781 2.416 245.050369 2.314 249.026794 3.553 264.037781 0.772 265.022247 0.832 276.038086 1.485 277.020905 2.745 277.046356 4.123 278.030518 0.886 293.040894 2.391 296.064209 1.363 308.064484 0.963 324.058838 15.964 352.053162 1.209 368.048676 1.806 396.043396 5.531 481.132202 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010132125 PEPMASS=481.132 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=MCE-DRUG NAME=cefepime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 INCHIAUX=HVFLCNVBZFFHBT-ZKDACBOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132125 SCANS=2401 44.049488 1.016 44.979324 1.842 53.038486 2.716 68.049332 1.374 71.989975 0.831 72.998001 0.627 80.049316 5.998 85.010475 6.677 86.096397 100.0 86.101196 1.9 86.108795 0.838 95.06028 1.221 96.044411 0.699 97.010513 8.419 99.001007 1.534 105.044441 0.635 106.028656 1.226 106.052582 1.145 107.060402 2.564 108.068207 0.655 109.076103 1.066 111.013657 1.719 112.021507 18.045 114.000732 1.501 122.005745 1.201 124.021545 3.809 125.004166 54.615002 125.013222 1.117 126.012024 14.814 127.019958 0.826 139.020706 0.632 139.032593 9.255 140.01651 14.857 140.999191 9.011 141.048126 1.825 144.022675 3.543 151.032227 0.778 151.991791 0.718 152.01619 3.862 152.039597 0.656 153.023041 3.314 154.00679 1.014 156.022797 7.327 156.047852 1.082 158.027252 0.835 166.031174 1.934 167.02771 32.999001 173.515594 0.793 173.522339 1.049 173.533585 0.669 174.032867 0.737 176.028214 0.938 179.002594 3.445 180.010529 0.764 181.018234 4.028 182.026245 1.58 183.033875 0.625 185.037964 0.827 189.036362 0.621 190.04361 0.619 191.027283 0.706 201.044388 1.329 202.028259 1.373 205.054749 0.906 209.013184 0.865 210.021332 0.66 211.028778 3.492 212.036484 1.951 213.044586 1.387 215.990173 1.794 217.054932 2.266 232.065552 1.361 241.039505 7.503 244.065887 2.416 245.050369 2.314 249.026825 3.553 264.037781 0.772 265.022247 0.832 276.038086 1.485 277.020538 2.745 277.046509 4.123 278.030518 0.886 293.040894 2.391 296.064209 1.363 308.064484 0.963 324.058868 15.964 352.053162 1.209 368.048676 1.806 396.043396 5.531 481.132202 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010132126 PEPMASS=481.132 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=MCE-DRUG NAME=cefepime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 INCHIAUX=HVFLCNVBZFFHBT-ZKDACBOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132126 SCANS=2402 44.049488 1.86 44.979324 3.372 53.038486 4.973 68.049332 2.515 71.989975 1.522 72.998001 1.148 80.049316 10.982 85.010475 12.225 86.09626 89.774002 86.10199 1.15 95.06028 2.236 96.044411 1.28 97.010513 15.415 99.001007 2.809 105.044441 1.163 106.028656 2.244 106.052582 2.097 107.060257 4.695 108.068207 1.2 111.013657 3.147 112.021446 33.040001 114.000732 2.748 122.005745 2.2 124.021545 6.975 125.004158 100.0 125.013222 2.045 126.011963 27.125 127.019958 1.511 139.020706 1.157 139.032501 15.132 140.016495 27.204 140.999161 16.499001 141.047943 2.81 144.022675 6.487 151.032227 1.425 151.991791 1.315 152.01535 7.072 153.023041 6.069 154.00679 1.857 156.022766 5.88 158.027252 1.529 166.031174 3.54 167.027649 13.765 173.515427 1.323 173.533585 1.225 176.028214 1.718 179.002594 6.308 181.01828 7.375 182.026138 2.893 183.033875 1.145 189.036362 1.137 190.04361 1.134 191.027283 1.293 205.054749 1.659 209.013184 1.584 211.028763 2.97 217.054932 4.15 232.065933 1.92 244.065857 3.254 245.050201 4.237 249.026794 1.972 END IONS BEGIN IONS TITLE=CCMSLIB00010132127 PEPMASS=481.132 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=MCE-DRUG NAME=cefepime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 INCHIAUX=HVFLCNVBZFFHBT-ZKDACBOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132127 SCANS=2403 86.096428 100.0 86.101089 1.9 86.108795 0.838 107.060402 0.894 109.076118 1.019 112.021561 3.695 126.012085 1.259 139.032578 5.391 141.048187 0.757 152.0168 2.285 156.022705 2.778 167.027634 13.965 173.515747 0.793 181.017502 0.615 201.044327 1.279 211.028427 1.261 212.036194 0.851 213.044403 0.731 215.990295 1.178 232.064728 0.9 241.039352 7.503 244.06575 1.119 249.026703 1.908 264.037781 0.737 276.038025 1.253 277.020294 2.18 277.046295 4.079 278.029449 0.698 293.040863 1.927 296.063873 1.363 308.064484 0.963 324.058624 15.964 352.052582 1.209 368.048401 1.806 396.04306 5.531 481.132202 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010132128 PEPMASS=481.132 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=MCE-DRUG NAME=cefepime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 INCHIAUX=HVFLCNVBZFFHBT-ZKDACBOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132128 SCANS=2404 86.096443 100.0 86.101013 1.807 107.060562 2.496 109.076088 1.165 112.021645 7.499 125.004471 2.091 126.01223 4.229 139.032669 10.111 140.016647 1.62 140.999344 1.625 141.048248 1.993 152.01683 3.049 152.039597 0.717 156.022858 8.005 156.047852 1.182 167.027756 36.050999 173.522339 1.146 174.032867 0.805 180.010529 0.835 181.018494 1.244 182.026443 0.955 185.037964 0.904 201.044449 1.452 202.028259 1.5 210.021332 0.721 211.0289 3.815 212.036606 2.132 213.044693 1.515 215.990097 1.96 232.065811 1.487 241.039688 6.931 244.065979 2.639 245.050659 1.389 249.026901 3.882 264.037811 0.843 265.022247 0.909 276.038116 1.623 277.020721 2.999 277.046722 4.504 278.031342 0.968 293.040924 2.612 296.064606 1.224 308.064484 0.802 324.059143 14.448 352.054077 0.811 368.049103 1.224 396.04425 2.347 END IONS BEGIN IONS TITLE=CCMSLIB00010132129 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132129 SCANS=2405 41.038662 1.022 42.03392 0.176 43.532108 0.203 44.049538 8.43 45.057365 0.379 46.065205 0.19 50.015175 0.426 51.022995 2.262 53.038696 0.094 55.054253 0.197 56.049492 0.409 58.064941 4.395 59.060432 0.392 60.068237 0.427 62.015129 0.25 63.022953 2.175 65.038589 21.143 65.040581 0.204 67.041641 0.184 68.049484 2.343 69.050941 0.18 70.065094 1.913 72.080437 0.353 73.076012 0.58 75.091606 26.162001 75.094147 0.23 80.049492 0.439 82.065094 15.506 82.06736 0.279 83.072937 12.759 84.080757 0.147 85.075729 0.642 87.091705 0.378 91.048851 0.121 91.054222 100.0 91.056831 1.473 91.059959 0.208 96.08075 1.754 105.069893 0.176 110.06012 0.139 113.070709 2.764 115.054306 0.475 117.069885 0.797 120.080727 0.132 124.075813 0.164 125.070976 0.282 128.062164 0.194 129.069855 2.737 130.06514 0.415 131.085526 0.368 132.080688 0.663 139.086716 0.166 142.077774 0.112 143.085541 0.139 145.064651 0.11 145.101395 0.131 146.096512 0.639 149.710785 0.104 149.715057 0.602 149.718307 0.323 149.722565 0.101 153.102341 0.462 157.101242 1.056 158.084045 0.88 159.09169 1.537 160.112137 0.577 170.060242 0.354 172.112305 0.105 173.096344 0.116 173.5168 0.341 173.521835 0.492 173.524872 0.51 173.529221 0.446 174.116547 0.211 174.118988 0.564 174.127884 86.322998 174.136749 0.616 174.139374 0.206 174.141983 0.172 188.107239 0.195 202.122818 13.178 203.154678 0.149 231.14946 0.525 244.144821 0.451 247.180588 0.103 272.139801 0.745 276.189514 0.478 276.193024 0.306 276.207306 76.670998 276.221405 0.338 276.225098 0.534 276.278839 0.417 547.341064 0.527 END IONS BEGIN IONS TITLE=CCMSLIB00010132130 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132130 SCANS=2406 44.049332 1.579 58.064888 7.416 70.064873 0.646 72.080437 0.595 75.0914 16.091 82.064835 5.932 83.072678 1.673 85.075729 1.083 91.053955 15.356 96.08046 0.597 113.070679 4.664 129.069672 1.635 130.06514 0.699 132.080658 1.118 157.10112 0.544 158.084045 1.485 159.09166 2.593 160.112122 0.476 170.060242 0.597 173.5168 0.575 173.523788 0.802 173.529221 0.752 174.127823 63.380001 202.122849 3.757 244.144821 0.761 272.139801 1.257 276.207336 100.0 276.278839 0.703 547.341064 0.889 END IONS BEGIN IONS TITLE=CCMSLIB00010132131 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132131 SCANS=2407 173.523788 0.945 272.139923 0.807 276.207275 100.0 276.278992 0.732 547.340698 1.047 END IONS BEGIN IONS TITLE=CCMSLIB00010132132 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132132 SCANS=2408 44.049332 2.491 58.064899 11.701 70.064873 1.019 72.080437 0.939 75.091408 25.386999 82.064835 9.359 83.072678 2.64 85.075729 1.708 91.053955 24.228001 96.08046 0.943 113.070724 7.358 129.069672 2.58 130.06514 1.104 132.080658 1.765 157.10112 0.858 158.084045 2.343 159.09166 4.091 160.112122 0.751 170.060242 0.942 173.5168 0.906 173.529663 1.026 174.127853 100.0 202.123154 5.927 276.20813 2.92 END IONS BEGIN IONS TITLE=CCMSLIB00010132133 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132133 SCANS=2409 58.064827 3.316 75.091263 5.384 113.07032 2.176 174.127457 11.026 202.122391 7.448 244.144592 2.486 276.207306 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132134 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132134 SCANS=2410 58.064865 0.563 75.091431 0.446 113.070686 0.39 173.528854 0.752 174.127701 0.576 202.122696 0.478 244.145126 0.544 272.13974 1.257 276.207397 100.0 276.278687 0.703 547.341858 0.418 END IONS BEGIN IONS TITLE=CCMSLIB00010132135 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132135 SCANS=2411 44.049332 2.491 58.064896 11.701 70.064873 1.019 72.080437 0.939 75.091408 25.386999 82.064842 9.359 83.072678 2.64 85.075729 1.708 91.053963 24.228001 96.08046 0.943 113.07074 7.358 129.069733 2.58 130.06514 1.104 132.080536 1.765 157.10112 0.858 158.084045 2.343 159.091644 4.091 160.112122 0.751 170.060242 0.942 173.529663 1.026 174.127838 100.0 202.123108 5.927 276.20813 2.92 END IONS BEGIN IONS TITLE=CCMSLIB00010132136 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132136 SCANS=2412 58.064865 0.563 75.091431 0.446 113.070686 0.39 173.529968 0.518 174.127701 0.576 202.122696 0.478 244.145126 0.544 272.139709 1.257 276.207397 100.0 276.278687 0.703 547.341858 0.418 END IONS BEGIN IONS TITLE=CCMSLIB00010132137 PEPMASS=230.069 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=MCE-DRUG NAME=7365-44-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCNC(CO)(CO)CO INCHI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) INCHIAUX=JOCBASBOOFNAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132137 SCANS=2413 40.018253 0.278 41.026081 4.986 41.038631 0.228 42.033867 3.768 44.049511 17.143 45.033543 2.535 54.033852 0.928 54.046429 0.212 55.041718 0.166 55.054184 0.986 56.049477 70.375 56.052189 0.77 57.033443 13.188 57.057335 2.691 67.041611 0.367 68.049408 6.769 69.033508 0.326 70.064949 0.434 80.049416 0.435 82.065048 2.686 83.072906 2.43 93.000511 0.335 100.075661 0.161 108.01136 9.364 108.019859 0.345 108.995369 0.982 120.001556 0.326 120.011375 40.305 120.01371 0.725 120.016411 0.361 126.021973 33.473999 137.99707 0.657 138.001938 0.415 138.021988 100.0 138.024643 0.821 138.028183 0.452 138.042068 0.561 138.046967 0.682 146.027084 0.827 149.701965 0.613 149.710297 0.423 149.713638 1.193 149.717407 0.474 149.721573 0.36 149.726868 0.936 152.037582 0.452 164.03775 15.433 173.51651 0.659 173.521835 0.695 173.524658 0.288 189.121124 0.639 194.048569 1.095 212.059082 9.121 230.069687 38.069 END IONS BEGIN IONS TITLE=CCMSLIB00010132138 PEPMASS=230.069 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=MCE-DRUG NAME=7365-44-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCNC(CO)(CO)CO INCHI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) INCHIAUX=JOCBASBOOFNAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132138 SCANS=2414 42.033806 2.045 44.04945 11.297 45.03347 0.661 55.054092 0.647 56.049397 35.176998 56.052448 0.77 57.033443 13.188 68.049316 2.607 69.033508 0.326 70.064949 0.434 82.064957 0.963 83.072884 0.587 108.01136 8.327 108.019859 0.345 108.995323 0.884 120.001556 0.326 120.01136 10.542 126.022003 33.473999 137.99707 0.657 138.001938 0.415 138.022003 100.0 138.042068 0.561 138.046967 0.682 149.701965 0.613 149.710297 0.423 149.713547 1.193 149.721573 0.36 149.726868 0.936 152.037582 0.452 164.037827 15.433 173.51651 0.659 173.521835 0.695 189.121124 0.639 194.048569 1.095 212.059082 9.121 230.069687 38.069 END IONS BEGIN IONS TITLE=CCMSLIB00010132139 PEPMASS=230.069 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=MCE-DRUG NAME=7365-44-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCNC(CO)(CO)CO INCHI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) INCHIAUX=JOCBASBOOFNAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132139 SCANS=2415 42.033806 5.813 44.049438 32.116001 45.03347 1.879 55.054092 1.839 56.049385 100.0 56.052448 2.19 56.054337 2.16 57.03339 37.491001 68.049301 7.41 69.033508 0.927 70.064949 1.234 82.064957 2.738 83.072838 1.668 108.011292 18.108 108.019859 0.982 108.995323 2.514 120.011307 28.259001 126.021935 12.507 138.021988 22.465 149.710297 1.202 149.721573 1.024 164.037613 2.061 END IONS BEGIN IONS TITLE=CCMSLIB00010132140 PEPMASS=230.069 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=MCE-DRUG NAME=7365-44-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCNC(CO)(CO)CO INCHI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) INCHIAUX=JOCBASBOOFNAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132140 SCANS=2416 44.049541 1.507 56.049492 3.761 57.033504 6.79 68.049423 0.367 83.072937 0.428 108.011391 8.327 120.001556 0.326 120.011375 10.542 126.021973 33.473999 137.997025 0.596 138.021973 100.0 152.037582 0.452 164.037811 15.433 173.521835 0.695 194.048431 0.762 212.059006 2.395 230.069763 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010132141 PEPMASS=230.069 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=MCE-DRUG NAME=7365-44-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCNC(CO)(CO)CO INCHI=InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) INCHIAUX=JOCBASBOOFNAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132141 SCANS=2417 56.049587 0.586 57.033558 2.661 108.011467 2.342 120.011505 2.457 126.022064 28.075001 137.997116 0.74 138.001938 0.467 138.022049 100.0 138.042068 0.632 138.046967 0.769 149.701965 0.691 149.713547 1.344 149.726868 1.056 164.037857 14.583 173.51651 0.743 189.121124 0.72 194.04866 1.234 212.059097 10.282 230.069672 42.912998 END IONS BEGIN IONS TITLE=CCMSLIB00010132142 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132142 SCANS=2418 41.026115 0.172 41.038673 3.468 42.033916 10.892 43.041763 0.153 44.049561 10.556 53.002243 0.131 53.038612 0.622 54.010063 0.186 55.017906 0.48 55.054276 7.702 56.04953 0.25 65.038582 35.327999 65.040581 0.293 67.054291 0.491 68.049446 0.532 69.057304 0.539 69.069878 15.077 70.065125 26.313 70.067894 0.32 79.054466 0.265 80.049446 0.137 81.069878 0.632 82.06514 0.379 83.049141 0.125 83.072975 0.224 84.080894 0.515 93.033546 1.385 94.041313 0.155 96.080811 3.435 97.088654 3.711 98.096466 4.746 100.112144 0.867 110.096588 0.342 111.039474 0.19 111.044075 38.346001 111.047058 0.363 111.049843 0.13 112.107552 0.394 112.112122 100.0 112.116714 1.03 112.119492 0.902 112.130386 0.423 121.039658 7.367 126.127701 0.383 134.060135 0.135 138.127869 0.728 149.713684 0.275 149.716415 0.542 152.143539 0.312 156.995483 14.577 156.999298 0.136 173.518646 0.359 173.521957 0.352 173.525314 0.385 173.530914 0.357 186.022369 1.414 200.037949 5.652 226.053711 23.650999 254.0849 6.652 353.088745 0.329 353.189636 58.921001 END IONS BEGIN IONS TITLE=CCMSLIB00010132143 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132143 SCANS=2419 41.038761 0.578 42.033939 1.181 44.049561 9.382 55.054276 0.644 65.038628 1.643 67.054413 0.451 68.049446 0.845 69.05735 0.619 69.06987 4.929 70.065132 41.764 70.068977 0.453 79.054466 0.421 81.069893 1.003 82.065231 0.41 84.080933 0.818 93.033607 2.198 96.080826 5.452 97.088654 5.891 98.096489 7.533 100.112144 1.376 110.096664 0.543 111.044151 15.428 112.112144 100.0 112.119339 1.432 112.130386 0.671 121.039749 2.908 126.127701 0.609 138.127869 1.155 152.143539 0.495 156.995621 17.407 173.518646 0.569 173.521774 0.558 173.525482 0.553 173.530914 0.566 186.022446 2.244 200.03804 8.971 226.053925 37.539001 254.085129 7.783 353.088745 0.523 353.189636 93.517998 END IONS BEGIN IONS TITLE=CCMSLIB00010132144 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132144 SCANS=2420 41.038761 0.617 42.033939 1.263 44.049553 10.03 55.054276 0.688 65.038628 1.757 67.054413 0.482 68.049446 0.903 69.05735 0.662 69.069855 5.269 70.065125 44.646 70.068977 0.484 79.054466 0.45 81.069847 1.072 82.065231 0.439 84.080933 0.874 93.033577 2.35 96.080803 5.828 97.088615 5.298 98.096466 8.053 100.112068 1.471 110.096664 0.581 111.044136 16.493 112.112129 100.0 112.119339 1.53 112.130165 0.717 121.039749 3.109 126.127472 0.651 138.127838 1.235 152.143539 0.529 156.995575 18.608999 173.524963 0.579 173.530914 0.605 186.022324 0.971 200.037949 4.288 226.053879 14.988 254.085205 0.72 353.190674 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010132145 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132145 SCANS=2421 112.111656 2.154 173.518646 0.609 173.521255 0.527 226.053314 0.866 254.084213 0.836 353.088745 0.559 353.189545 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132146 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132146 SCANS=2422 44.04958 3.258 69.069939 1.277 70.065163 13.234 81.069946 0.824 93.033699 0.796 96.080872 2.343 97.088684 5.891 98.096527 5.742 100.112221 1.302 111.044228 2.323 112.112167 100.0 112.130608 0.67 126.127945 0.558 138.12796 0.486 156.995697 7.538 173.522232 0.558 173.526001 0.553 186.022491 2.244 200.038086 8.971 226.053955 37.539001 254.08522 7.783 353.190033 16.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010132147 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132147 SCANS=2423 41.038761 0.617 42.033939 1.263 44.049564 10.03 55.054276 0.688 65.038628 1.757 67.054413 0.482 68.049446 0.903 69.05735 0.662 69.069855 5.269 70.065132 44.646 70.068977 0.484 79.054466 0.45 81.069847 1.072 82.065231 0.439 84.080933 0.874 93.033577 2.35 96.080803 5.828 97.088615 5.298 98.096466 8.053 100.112068 1.471 110.096664 0.581 111.044144 16.493 112.112137 100.0 112.119339 1.53 112.130165 0.717 121.039749 3.109 126.127472 0.651 138.127838 1.235 152.143539 0.529 156.995575 18.608999 173.530914 0.605 186.022324 0.971 200.037949 4.288 226.053894 14.988 254.085205 0.72 353.190674 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010132148 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132148 SCANS=2424 112.111656 2.154 173.521255 0.527 226.053314 0.866 254.084213 0.836 353.088745 0.559 353.189575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132149 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=201038-74-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 INCHI=InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 INCHIAUX=HWKROQUZSKPIKQ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132149 SCANS=2425 44.04958 3.258 69.069939 1.277 70.06517 13.234 81.069946 0.824 93.033699 0.796 96.080872 2.343 97.088684 5.891 98.096527 5.742 100.112221 1.302 111.044228 2.323 112.112175 100.0 112.130608 0.67 126.127945 0.558 138.12796 0.486 156.995697 7.538 173.522232 0.558 186.022491 2.244 200.038086 8.971 226.053955 37.539001 254.08522 7.783 353.190033 16.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010132150 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132150 SCANS=2426 40.028145 0.237 41.03867 0.1 42.033875 0.328 44.049526 0.054 50.015156 0.144 51.022976 0.446 53.038635 0.305 54.03384 0.357 55.054268 1.453 56.04948 0.371 57.013542 0.241 58.065201 0.086 62.015129 0.103 63.022942 0.723 64.018219 0.055 65.038574 3.817 66.046432 0.07 67.041634 0.543 68.049484 0.581 68.994637 0.109 69.057289 0.285 70.065102 0.57 75.004074 0.13 75.022919 0.102 75.999313 0.206 76.0308 0.062 77.019753 0.069 77.038551 0.758 79.054207 0.507 80.049492 0.215 81.013519 0.085 82.008751 0.082 82.06514 4.043 83.029121 0.101 83.072968 0.325 84.08075 2.42 88.018143 0.101 89.038559 0.494 90.033836 0.059 90.046417 1.085 91.050812 0.128 91.054245 24.961 91.056908 0.334 91.060692 0.114 95.049149 2.92 96.044334 0.105 101.01973 0.112 102.015022 0.061 102.033829 0.124 102.046471 0.096 103.041626 0.134 103.054245 6.84 104.049515 1.1 105.044739 0.43 105.069908 2.139 106.008774 0.153 106.065155 0.587 107.029152 0.645 108.02446 0.062 108.080795 0.122 109.0448 0.254 114.033852 0.925 115.054283 7.17 115.056351 0.091 116.049469 0.175 116.062126 0.376 117.057343 8.351 117.059662 0.133 117.067551 0.059 117.069946 2.336 118.065147 0.816 119.073051 0.924 120.044456 0.15 120.080757 0.295 124.075485 0.114 125.01973 1.872 127.035339 0.337 127.054329 0.087 128.062149 2.027 129.044724 0.941 129.069992 0.307 130.028717 0.11 130.040024 0.233 130.05249 0.059 130.065216 6.214 130.067596 0.106 131.060562 0.228 131.073074 0.705 131.085617 1.894 132.024429 5.139 132.026611 0.093 132.044418 0.363 132.068237 0.18 132.071548 0.166 132.080841 15.978 132.08316 0.142 132.086563 0.134 134.040146 1.136 134.060104 0.057 141.070084 0.11 143.073044 0.175 143.085648 0.441 144.080917 0.221 145.06485 0.196 145.088638 0.077 146.096512 0.164 149.032074 0.056 149.05098 0.065 149.700607 0.06 149.705368 0.109 149.712006 0.129 149.715485 0.261 149.71788 0.158 149.721375 0.06 149.724518 0.096 149.727982 0.086 149.730331 0.077 150.035095 0.93 152.030685 5.567 152.050629 0.096 153.025787 0.141 154.046387 0.194 155.060623 0.089 156.080765 0.077 157.039749 3.683 158.096558 1.673 159.035416 0.866 159.055695 0.054 159.104309 0.102 160.043198 0.072 160.081024 0.265 160.093414 0.079 160.099808 0.068 160.10202 0.171 160.104843 0.738 160.112152 100.0 160.119919 0.588 160.122269 0.3 160.124374 0.147 160.128967 0.06 160.136215 0.257 160.143417 0.241 160.152695 0.14 161.051102 0.364 161.07132 0.217 162.046204 0.112 166.033768 0.129 170.041321 0.77 172.036987 0.055 172.112213 0.241 173.522202 0.158 173.524445 0.212 173.527466 0.063 175.050415 0.332 177.046204 1.085 177.138824 4.437 178.033798 0.116 179.032364 0.13 179.041809 16.652 179.046524 0.068 179.061646 0.207 181.057556 2.017 187.123276 0.432 189.046036 0.179 189.138794 1.533 197.05249 3.353 199.031189 0.114 199.048157 8.831 199.067886 0.079 200.055801 0.083 201.063721 3.498 202.035294 0.19 209.052856 0.349 215.063049 0.088 217.058975 0.565 227.054718 0.193 229.058868 14.036 244.069336 0.172 310.191193 0.129 433.195892 3.66 END IONS BEGIN IONS TITLE=CCMSLIB00010132151 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132151 SCANS=2427 42.033829 0.555 54.033737 0.371 55.05426 2.02 56.049431 0.9 65.038506 0.361 67.041573 0.366 68.049461 0.893 69.057228 0.41 70.065086 1.384 79.054199 1.23 80.049522 0.263 82.065155 6.193 84.080734 5.876 91.054283 11.945 91.061226 0.276 95.049179 0.276 103.054298 3.438 104.04966 1.146 105.069916 1.121 106.065186 1.424 108.080795 0.295 115.054367 5.135 116.062401 0.305 117.057442 3.543 117.070045 3.729 118.065033 0.405 119.073235 1.469 120.08078 0.716 124.075485 0.277 128.062271 2.803 129.070129 0.745 130.065399 4.735 131.061096 0.349 131.073517 0.477 131.085815 3.08 132.024872 0.362 132.071548 0.403 132.080978 21.476 134.041245 0.287 141.070358 0.253 143.085724 0.93 145.064758 0.271 146.096603 0.399 150.035873 0.337 152.030991 0.765 154.046585 0.47 157.040009 3.417 158.096588 1.942 159.035873 0.369 160.081024 0.644 160.112183 100.0 160.136215 0.624 160.143417 0.585 160.152695 0.339 161.051407 0.668 161.07132 0.526 172.112213 0.486 173.523819 0.502 173.526764 0.489 177.046555 1.544 177.13884 10.77 179.042114 27.775999 181.057892 4.896 187.123276 1.049 189.138824 3.72 197.052872 6.083 199.031189 0.278 199.048447 21.437 201.063995 6.225 202.035294 0.462 209.053101 0.847 217.059372 1.16 227.054901 0.469 229.058884 34.074001 244.069336 0.417 310.191193 0.314 433.195892 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010132152 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132152 SCANS=2428 82.065186 1.252 84.080803 6.016 91.054337 1.928 132.080902 3.844 158.096497 1.45 160.112213 100.0 173.524063 2.235 177.13916 1.633 199.048019 3.999 201.06369 5.904 229.058807 35.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010132153 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132153 SCANS=2429 42.033829 1.174 54.033737 0.786 55.05426 4.274 56.049431 1.904 65.038506 0.765 67.041573 0.774 68.049461 1.89 69.057228 0.868 70.065125 2.928 79.054199 2.602 80.049522 0.557 82.065147 13.104 84.080818 12.434 91.054268 25.275999 91.061226 0.584 95.049179 0.584 103.054298 7.275 104.04966 2.425 105.069916 2.372 106.065186 3.013 108.080795 0.624 115.054367 10.865 116.062401 0.646 117.057442 7.498 117.070045 7.891 118.065033 0.856 119.073235 3.108 120.080994 0.742 124.075485 0.586 128.062271 5.931 129.070129 1.576 130.065399 10.019 131.061096 0.738 131.073517 1.009 131.085815 6.517 132.024872 0.767 132.071548 0.853 132.081009 45.444 134.041245 0.608 141.070358 0.535 143.085724 1.968 145.064758 0.574 150.035873 0.713 152.030991 1.619 154.046585 0.994 157.040009 7.231 158.096832 1.545 159.035873 0.781 160.081451 0.669 160.112442 100.0 161.051407 1.413 161.07132 1.112 173.52356 1.048 173.527435 0.82 177.046555 3.267 179.042114 58.776001 181.057892 10.36 197.052872 12.871 199.031189 0.588 199.048477 45.362999 201.064194 13.174 202.035294 0.977 209.053101 1.791 217.059372 2.456 227.054901 0.993 229.059464 10.669 END IONS BEGIN IONS TITLE=CCMSLIB00010132154 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132154 SCANS=2430 70.065155 0.872 82.065254 0.336 84.08078 5.452 91.05468 0.469 120.080826 0.716 132.080521 0.682 146.096664 0.399 158.096558 1.942 160.080811 0.644 160.112137 100.0 160.136169 0.624 160.143524 0.57 160.152695 0.339 172.112045 0.486 173.52623 0.489 177.138824 10.77 187.12323 1.049 189.138809 3.72 201.063583 0.591 229.05867 34.074001 244.069336 0.417 310.191193 0.314 433.195526 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010132155 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132155 SCANS=2431 70.064941 0.91 84.080559 5.557 91.054306 0.665 120.080635 0.78 132.080658 1.021 146.096527 0.391 158.096527 1.794 160.112106 100.0 160.136276 0.608 160.143326 0.647 172.112457 0.361 177.138855 6.382 187.123352 0.706 189.13884 2.26 201.063492 1.336 229.059036 33.391998 433.198059 1.687 END IONS BEGIN IONS TITLE=CCMSLIB00010132156 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132156 SCANS=2432 42.033829 1.174 54.033737 0.786 55.05423 4.274 56.049431 1.904 65.038506 0.765 67.041573 0.774 68.049461 1.89 69.057228 0.868 70.065125 2.928 79.054199 2.602 80.049522 0.557 82.065125 13.104 84.080795 12.434 91.054253 25.275999 91.061226 0.584 95.049179 0.584 103.054291 7.275 104.049644 2.425 105.069916 2.372 106.065201 3.013 108.080795 0.624 115.054352 10.865 116.062401 0.646 117.057457 7.498 117.070015 7.891 118.065033 0.856 119.073181 3.108 120.080994 0.742 124.075485 0.586 128.062271 5.931 129.070129 1.576 130.065369 10.019 131.061096 0.738 131.073517 1.009 131.085831 6.517 132.024872 0.767 132.071548 0.853 132.081009 45.444 134.041245 0.608 141.070358 0.535 143.085724 1.968 145.064758 0.574 150.035873 0.713 152.030991 1.619 154.046585 0.994 157.040024 7.231 158.096832 1.545 159.035873 0.781 160.081451 0.669 160.112442 100.0 161.051407 1.413 161.07132 1.112 173.52356 1.048 177.046555 3.267 179.04213 58.776001 181.057892 10.36 197.052887 12.871 199.031189 0.588 199.048508 45.362999 201.06424 13.174 202.035294 0.977 209.053101 1.791 217.059555 2.456 227.054901 0.993 229.05954 10.669 END IONS BEGIN IONS TITLE=CCMSLIB00010132157 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132157 SCANS=2433 70.064941 0.91 84.080566 5.557 91.054306 0.665 120.080635 0.78 132.080704 1.021 146.096527 0.391 158.096481 1.794 160.112122 100.0 160.136276 0.608 160.143326 0.647 172.112457 0.361 177.138885 6.382 187.123352 0.706 189.138855 2.26 201.063492 1.336 229.059052 33.391998 433.198059 1.687 END IONS BEGIN IONS TITLE=CCMSLIB00010132158 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132158 SCANS=2434 42.033947 1.855 42.346485 0.611 44.049625 0.617 48.350273 0.815 48.352703 0.786 50.244476 0.625 55.054337 3.21 56.049622 0.868 59.060524 1.412 63.024105 1.088 65.038658 2.394 67.05426 26.025999 69.035927 0.592 69.044777 84.32 69.046974 0.545 82.065186 2.031 83.024071 11.793 84.080795 1.442 95.060509 2.718 103.054276 1.092 108.068336 0.27 121.04483 0.323 123.091759 13.349 134.040085 0.576 136.031967 1.299 137.03981 0.727 140.118378 1.437 146.040207 0.472 149.705292 0.453 149.710403 0.373 149.71373 1.498 149.717056 1.962 149.719971 1.014 149.722031 0.298 149.72496 0.541 151.051819 0.305 151.055573 30.658001 152.050781 0.912 173.51825 0.725 173.521851 0.609 173.524185 0.989 173.526245 0.551 173.527084 0.79 174.033981 0.231 186.027771 1.675 192.06955 0.243 193.032425 0.863 194.040222 0.34 195.047913 0.328 201.051178 0.249 206.040298 0.279 208.055984 1.674 212.050903 1.283 213.038742 11.855 214.046585 0.591 219.055374 0.313 220.043442 4.965 221.05127 1.344 222.035522 0.26 222.046448 0.779 225.038727 1.152 226.046661 3.24 228.062241 0.388 229.051132 0.355 233.051224 0.929 235.066986 0.565 237.046341 0.323 239.041794 2.424 240.049606 1.486 241.033707 4.198 242.041473 0.897 243.0495 0.616 244.057526 0.281 247.041626 0.372 248.038391 0.48 251.041855 3.795 252.049698 4.892 253.057312 0.409 254.041687 0.293 254.065292 0.288 255.049469 0.288 256.05722 16.511999 263.06189 0.722 267.036896 0.309 268.0448 2.978 269.065216 0.325 270.072998 0.28 279.061035 0.318 282.994415 0.847 283.041077 1.924 283.049744 0.365 283.060699 0.741 283.06842 100.0 283.086578 0.251 283.141724 0.586 285.084625 0.586 297.084198 4.307 309.070679 0.685 325.078918 1.294 352.089325 5.297 369.115601 0.646 381.11615 36.028 407.131409 0.423 435.163147 38.366001 452.189758 31.655001 END IONS BEGIN IONS TITLE=CCMSLIB00010132159 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132159 SCANS=2435 42.034008 1.08 42.345051 0.466 42.34708 0.595 44.049644 0.617 48.349903 0.815 48.352703 0.786 50.244476 0.625 55.054333 3.21 56.049622 0.868 59.060524 1.412 63.02412 0.601 65.038666 1.737 67.054199 14.186 69.035927 0.592 69.044815 84.32 82.065178 2.031 83.024117 11.793 84.080795 1.442 95.060555 2.718 103.054329 0.638 123.091782 11.17 140.118378 1.437 149.718735 0.658 151.055695 30.658001 152.050949 0.912 173.51825 0.725 173.523544 0.917 173.528549 0.79 251.042343 0.693 252.050003 1.842 256.057434 12.782 268.045105 2.152 282.994415 0.847 283.041077 1.924 283.068695 100.0 283.141724 0.586 285.084625 0.586 297.084534 4.307 309.070435 0.685 325.080414 0.674 352.089783 3.726 369.115387 0.646 381.116486 28.414 435.1633 38.366001 452.189758 31.655001 END IONS BEGIN IONS TITLE=CCMSLIB00010132160 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132160 SCANS=2436 42.034008 1.08 44.049644 0.617 55.054333 3.21 56.049622 0.868 59.060524 1.412 63.02412 0.601 65.038666 1.737 67.054329 14.186 69.035927 0.592 69.044823 84.32 82.065178 2.031 83.024117 11.793 84.080917 1.442 95.060555 2.718 103.054329 0.638 123.091881 11.17 140.118591 0.961 149.718735 0.658 151.055695 30.658001 152.050949 0.912 173.524094 0.917 251.042343 0.693 252.050003 1.842 256.057434 12.782 268.045105 2.152 282.994415 0.847 283.041077 1.924 283.068695 100.0 283.141724 0.586 285.084625 0.586 297.084534 4.307 309.070435 0.685 325.080414 0.674 352.090057 3.726 381.116455 6.08 END IONS BEGIN IONS TITLE=CCMSLIB00010132161 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132161 SCANS=2437 42.345051 1.215 42.34708 1.55 48.349903 2.125 48.352703 2.048 67.054024 26.466999 69.044456 3.058 84.080589 2.303 123.091576 13.564 140.118225 3.746 173.51825 1.891 173.528244 2.06 283.068481 11.755 352.089447 8.593 369.115387 1.684 381.116516 74.059998 435.163391 100.0 452.190063 27.973 END IONS BEGIN IONS TITLE=CCMSLIB00010132162 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132162 SCANS=2438 50.244476 1.974 173.52298 2.805 173.528915 2.014 381.116394 6.159 435.163055 50.334999 452.189636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132163 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132163 SCANS=2439 42.034008 1.08 44.049644 0.617 55.054333 3.21 56.049622 0.868 59.060524 1.412 63.02412 0.601 65.038666 1.737 67.054329 14.186 69.035927 0.592 69.044823 84.32 82.065178 2.031 83.024117 11.793 84.080917 1.442 95.060555 2.718 103.054329 0.638 123.091881 11.17 140.118591 0.961 151.055695 30.658001 152.050949 0.912 173.524094 0.917 251.042343 0.693 252.050003 1.842 256.057434 12.782 268.045105 2.152 282.994415 0.847 283.041077 1.924 283.068695 100.0 283.141724 0.586 285.084625 0.586 297.084534 4.307 309.070435 0.685 325.080414 0.674 352.090057 3.726 381.116455 6.08 END IONS BEGIN IONS TITLE=CCMSLIB00010132164 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132164 SCANS=2440 42.345051 1.215 42.34708 1.55 48.349903 2.125 48.352703 2.048 67.054024 26.466999 69.044456 3.058 84.080589 2.303 123.091576 13.564 140.118225 3.746 173.528244 2.06 283.068481 11.755 352.089447 8.593 369.115387 1.684 381.116516 74.059998 435.163391 100.0 452.190063 27.973 END IONS BEGIN IONS TITLE=CCMSLIB00010132165 PEPMASS=452.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pulrodemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132165 SCANS=2441 50.244476 1.974 173.528915 2.014 381.116394 6.159 435.163055 50.334999 452.189636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132166 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132166 SCANS=2442 41.038597 0.9 42.033867 7.804 43.054157 0.873 44.049381 6.455 51.022949 0.364 53.038609 2.43 54.033871 0.452 54.046429 0.339 55.041653 0.599 55.054272 2.694 56.049507 0.362 57.069702 2.137 58.064922 16.587999 63.022919 1.465 65.038559 1.159 67.041649 0.931 67.05407 5.346 68.049431 4.091 69.069878 0.447 70.06488 17.021 70.069283 0.438 71.085281 0.94 74.015083 0.209 75.022911 0.212 77.038559 0.277 78.046425 0.218 79.054176 2.778 80.049454 10.32 81.057281 12.303 81.069855 0.337 82.064964 11.339 87.022934 0.617 88.075409 2.978 89.038574 1.158 91.053986 3.423 94.065063 4.247 95.049149 0.729 95.072945 1.283 96.080711 65.385002 96.083839 0.742 96.087173 0.476 97.08847 8.281 98.015083 0.21 102.046417 0.457 106.085976 2.517 108.080544 0.56 110.096336 9.915 111.022957 0.727 115.054222 5.946 117.069664 3.341 122.015205 0.281 128.061844 0.566 129.069763 2.606 135.022934 0.483 139.054276 1.285 140.062134 0.21 141.069824 1.746 149.705673 0.266 149.713974 0.709 149.71669 0.759 149.719467 0.344 149.721924 0.357 149.728989 0.326 150.046463 0.764 151.054214 0.193 152.062119 3.175 153.06987 1.89 154.07753 0.662 155.085449 0.34 161.038605 1.12 162.046524 0.552 163.054352 4.43 164.06218 2.14 165.070007 18.264999 166.065247 0.998 167.085785 1.523 169.065002 0.375 170.015213 0.199 173.519989 0.554 173.522202 0.454 173.524323 0.558 173.527451 0.529 174.0466 0.973 176.062225 1.407 178.07811 1.704 179.07312 1.576 179.085602 1.741 180.080917 1.408 181.088776 2.636 185.038849 0.304 186.046722 0.384 187.054413 1.54 188.062241 0.721 189.070038 24.952 190.077835 6.152 191.075577 0.239 191.085663 60.094002 191.096008 0.308 193.088852 0.234 193.101151 0.493 194.096558 4.853 195.104507 0.286 196.112213 19.694 197.119995 2.287 198.046585 1.565 199.054443 1.821 200.062225 6.284 201.070053 4.234 202.077896 21.875999 203.085754 5.133 204.093719 4.249 205.064896 0.289 205.101562 2.765 209.039017 0.29 211.05452 1.053 212.062286 0.653 215.086105 6.916 216.093765 3.179 217.10173 4.113 228.093735 1.014 229.101974 1.713 230.109741 1.434 231.117279 1.007 241.101959 0.522 245.133163 1.167 288.100403 0.66 288.174988 100.0 288.25174 0.688 288.290283 11.578 END IONS BEGIN IONS TITLE=CCMSLIB00010132167 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132167 SCANS=2443 41.038509 0.9 42.033749 3.849 43.054157 0.873 44.049355 6.455 55.041607 0.561 55.054363 0.431 57.069702 2.137 58.064922 16.587999 65.038521 0.649 67.053978 5.346 68.049232 1.454 70.06488 17.021 70.069283 0.438 71.085281 0.94 79.05397 0.776 81.057137 1.167 82.064873 11.339 88.075409 2.978 91.053986 3.423 94.06488 3.112 95.072929 0.448 96.080521 34.341999 96.087173 0.476 97.088364 8.281 106.085976 2.517 108.080315 0.524 110.096161 5.268 115.054138 2.126 117.069664 3.341 128.061844 0.566 129.069763 2.606 141.069778 1.746 152.06218 0.47 153.069824 1.89 154.077423 0.662 165.069778 1.14 167.085831 1.523 173.519989 0.554 173.523331 0.431 173.527679 0.529 178.07811 1.704 179.085602 1.741 189.070221 0.513 190.077881 1.193 191.085739 24.232 193.101151 0.493 196.112213 4.721 197.119965 2.287 202.078033 4.486 203.085846 3.854 204.093765 4.249 205.101562 2.765 215.086105 6.916 216.093765 3.179 217.10173 4.113 228.093735 1.014 229.101974 1.713 230.109741 1.434 231.117279 1.007 241.101959 0.522 245.133163 1.167 288.100403 0.66 288.174988 100.0 288.25174 0.688 288.290283 11.578 END IONS BEGIN IONS TITLE=CCMSLIB00010132168 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132168 SCANS=2444 41.038509 3.01 42.033756 12.877 43.054195 2.92 44.049377 19.316 55.041607 1.877 55.054363 1.442 57.069733 6.407 58.06496 35.627998 65.038521 2.171 67.054001 17.886 68.049232 4.863 70.064911 38.290001 71.085403 1.569 79.053879 2.594 81.057137 3.904 82.064896 37.932999 88.075447 4.259 91.053993 11.452 94.064911 10.412 95.072929 1.5 96.080566 100.0 97.088402 15.575 106.086052 2.053 110.09623 7.238 115.054176 7.112 117.06971 11.178 128.061844 1.893 129.069794 8.719 141.069794 5.842 152.06218 1.572 153.069824 6.323 154.077423 2.216 165.069778 3.813 167.085831 4.741 173.519989 1.852 173.527679 1.77 178.078049 5.7 179.085617 5.824 189.070221 1.715 190.077881 3.991 191.08577 81.067001 196.112289 10.48 197.120148 1.417 202.078049 15.006 203.085846 12.894 204.093765 14.215 205.101486 3.784 215.086105 23.138 216.093872 8.963 217.101654 9.98 228.093582 3.394 229.101929 5.73 230.109955 3.446 241.101959 1.747 END IONS BEGIN IONS TITLE=CCMSLIB00010132169 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132169 SCANS=2445 44.04929 1.43 58.064846 4.991 70.064758 1.877 96.080399 4.326 97.088371 0.542 106.085907 0.865 110.096024 1.827 191.085434 1.875 196.111862 1.143 197.119339 0.92 217.102005 0.451 288.100403 0.66 288.174957 100.0 288.25174 0.688 288.290192 11.578 END IONS BEGIN IONS TITLE=CCMSLIB00010132170 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132170 SCANS=2446 42.033733 7.053 43.054115 2.145 44.049351 18.796 57.069675 6.222 58.064922 48.303001 67.05394 9.151 68.049232 2.746 70.064873 49.563 70.069283 1.275 71.08522 2.737 79.0541 1.538 81.057137 1.291 82.064842 18.822001 88.075394 8.673 91.053978 7.068 94.06485 8.201 96.080505 100.0 96.087173 1.387 97.088341 24.113001 106.085976 7.328 108.080315 1.525 110.096184 15.341 115.05407 3.497 117.069618 9.232 129.069717 7.345 141.069748 2.503 153.069839 3.952 167.085815 4.436 173.523331 1.256 178.078262 1.696 179.085587 4.094 191.085724 61.966 193.101151 1.437 196.112259 13.748 197.120193 6.661 202.077988 2.891 203.085861 5.208 204.093796 5.279 205.101593 8.051 215.08609 7.999 216.093674 9.257 217.101746 11.978 228.094025 1.513 229.102051 2.874 230.109604 4.176 231.117279 2.933 245.133163 3.399 288.17569 13.954 288.291199 2.703 END IONS BEGIN IONS TITLE=CCMSLIB00010132171 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132171 SCANS=2447 41.038483 4.017 42.033718 11.965 43.054207 2.822 44.049351 19.742001 57.069679 7.906 58.064926 32.34 67.053947 19.306999 68.049202 5.943 70.064873 46.235001 79.053772 3.463 81.057114 5.211 82.06485 38.009998 88.075417 4.846 91.05394 12.029 94.064842 11.187 96.080528 100.0 97.088371 16.061001 106.085907 2.74 110.096184 6.5 115.054131 7.585 117.069664 11.851 129.069717 8.423 141.069687 5.703 153.069962 6.322 165.069794 3.844 167.085678 3.988 173.519989 2.472 178.078079 6.295 179.085678 4.456 189.069916 2.289 190.07782 4.267 191.085754 83.950996 196.112198 8.509 202.078049 15.282 203.085846 14.876 204.093735 13.623 205.101654 4.959 215.086075 26.886999 216.093826 9.646 217.101517 10.262 228.093872 2.542 229.101852 5.064 230.110321 2.14 241.101959 2.331 END IONS BEGIN IONS TITLE=CCMSLIB00010132172 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132172 SCANS=2448 44.049248 1.03 58.06485 4.968 70.064758 2.034 96.080406 4.687 97.088509 0.524 106.085869 0.937 110.095985 1.79 191.085373 1.956 196.111893 1.112 197.119476 0.997 217.102005 0.489 288.100555 0.628 288.174957 100.0 288.251801 0.482 288.290192 12.545 END IONS BEGIN IONS TITLE=CCMSLIB00010132173 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010132173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132173 SCANS=2449 42.033741 6.45 43.054142 1.807 44.049343 20.931 57.069683 6.465 58.064911 50.761002 67.053947 9.904 68.049232 3.374 70.064865 48.514 71.085251 3.069 81.057137 1.587 82.064835 20.033001 88.075401 10.05 91.053947 7.555 94.064873 8.024 96.080498 100.0 97.088341 24.966999 106.085991 8.825 110.096176 13.465 115.054024 3.707 117.069611 9.688 129.069702 9.025 141.069687 2.577 153.069824 4.291 167.085831 4.123 178.078079 2.084 179.085602 4.552 191.085739 65.469002 196.112289 15.021 197.120285 6.001 202.078171 3.552 203.085693 6.399 204.093826 5.127 205.101669 9.32 215.086182 9.583 216.09375 11.374 217.101868 12.308 229.102173 3.531 230.109512 5.131 231.117477 3.482 245.133331 3.366 288.175812 14.633 288.291016 3.321 END IONS BEGIN IONS TITLE=CCMSLIB00010132174 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132174 SCANS=2450 40.522976 0.227 42.033905 0.2 44.049454 2.201 51.022987 0.178 52.0308 0.181 53.038616 0.084 55.017872 0.053 56.049503 0.315 58.065132 0.369 61.01049 0.073 63.022961 0.041 65.038574 1.302 66.046417 0.055 70.280029 0.071 75.022949 0.074 77.038574 1.052 78.033829 0.178 78.046394 1.074 79.021034 0.256 79.05423 0.189 80.049492 0.059 89.038551 0.12 90.046417 0.166 91.05423 7.655 91.056808 0.092 92.049507 0.131 92.062187 0.036 93.057312 0.21 93.069893 1.091 94.065178 0.044 95.049141 1.197 96.04438 0.269 101.038589 0.101 102.046432 0.081 103.05423 1.06 104.049477 1.303 105.033516 0.344 105.044724 0.172 105.069916 0.521 106.041367 0.377 106.065094 0.051 107.049187 0.116 107.085625 0.048 110.06002 0.151 115.054253 0.173 116.049507 0.179 117.057312 4.981 117.069885 0.325 118.060204 0.046 118.065132 7.973 118.067993 0.076 118.070671 0.051 119.049171 0.298 119.07299 1.475 120.044502 0.053 120.080956 0.047 121.064842 2.755 128.049469 1.152 129.044754 0.187 129.057266 0.036 130.040009 0.05 130.06517 0.37 131.049164 0.278 131.072983 0.091 132.044434 0.862 132.080826 0.331 133.052261 0.138 133.064896 0.247 133.088608 0.036 134.060211 0.071 134.096481 3.918 134.098877 0.064 135.08049 0.045 137.954437 0.222 142.065201 0.048 143.073059 0.143 144.04454 0.099 144.080887 1.171 145.052231 0.159 145.064896 0.315 145.088669 0.57 146.052658 0.119 146.060089 27.476 146.062744 0.183 146.066696 0.196 146.070892 0.042 147.045334 0.04 147.053009 0.052 147.057114 0.037 147.061234 0.448 147.064468 0.038 147.067902 63.550999 147.074554 0.455 147.078293 0.253 147.080887 0.073 147.095688 0.104 148.076096 0.08 148.112213 0.088 149.706665 0.051 149.715759 0.217 149.717987 0.1 149.720963 0.088 149.728592 0.043 155.060547 0.046 158.060013 0.071 159.067917 0.092 160.075806 2.844 160.112198 0.223 161.075745 0.05 161.083633 6.987 162.0634 0.036 162.067139 0.033 162.069626 0.051 162.071777 0.034 162.074265 0.07 162.076492 0.092 162.078827 0.24 162.081161 0.249 162.083511 0.722 162.087372 0.038 162.091446 100.0 162.099457 0.539 162.101807 0.227 162.103958 0.121 162.106339 0.149 162.108566 0.079 162.111023 0.053 162.115265 0.045 162.117401 0.035 162.123199 0.193 172.075821 0.46 173.083755 1.121 173.51796 0.08 173.522202 0.067 173.524261 0.105 174.091629 0.09 175.094925 0.051 176.090149 0.07 176.107208 8.314 176.116028 0.049 181.944794 0.192 188.107208 2.299 199.955017 0.235 215.968842 0.081 219.113419 0.081 219.143967 0.076 259.958557 0.173 281.056549 0.162 281.128723 28.594 281.165466 0.076 281.184875 0.168 281.201599 0.212 281.222351 0.087 295.144501 2.034 307.14444 0.386 338.186096 1.644 END IONS BEGIN IONS TITLE=CCMSLIB00010132175 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132175 SCANS=2451 40.523628 0.243 44.049454 6.705 56.049397 0.28 58.065132 1.125 61.01049 0.222 70.280029 0.215 79.021034 0.78 91.053932 0.202 93.069656 0.364 103.053764 0.206 105.069992 0.257 117.069542 0.23 121.064743 1.196 131.048981 0.368 133.06488 0.245 134.096405 5.671 137.954437 0.675 144.080902 1.158 145.064758 0.465 145.088379 0.488 146.060211 2.66 147.067917 47.297001 147.07843 0.769 147.095688 0.318 148.076096 0.242 148.112244 0.269 160.075912 2.375 160.112244 0.68 161.083633 19.475 162.091415 100.0 162.123199 0.587 172.075775 0.271 173.083893 3.415 173.51796 0.242 173.524261 0.319 174.091629 0.273 176.090149 0.213 176.107285 20.165001 181.944794 0.585 188.107285 7.003 199.955017 0.715 215.968842 0.246 219.113419 0.248 219.143967 0.233 259.958557 0.527 281.056549 0.494 281.128693 87.094002 281.165466 0.231 281.184875 0.513 281.201599 0.646 281.222351 0.264 295.144501 6.196 307.144196 1.177 338.186096 5.008 END IONS BEGIN IONS TITLE=CCMSLIB00010132176 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132176 SCANS=2452 40.523628 0.243 44.049435 6.705 56.049397 0.28 58.065056 1.103 61.01049 0.222 79.021034 0.78 91.053932 0.202 93.069656 0.364 103.053764 0.206 105.069992 0.257 117.069542 0.23 121.064743 1.196 131.048981 0.368 133.06488 0.245 134.096405 5.671 137.954437 0.675 144.080902 1.158 145.064758 0.465 145.088379 0.488 146.060211 2.66 147.067902 47.297001 147.07843 0.769 147.095688 0.318 148.076096 0.242 148.112244 0.269 160.075912 2.375 160.112244 0.68 161.083633 19.475 162.091415 100.0 162.123398 0.587 172.075775 0.271 173.083893 3.415 174.091629 0.273 176.1073 20.165001 188.107285 7.003 END IONS BEGIN IONS TITLE=CCMSLIB00010132177 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132177 SCANS=2453 44.049561 0.412 58.065144 1.292 70.280029 0.247 147.06955 0.28 162.091354 37.729 162.122742 0.25 173.517838 0.257 173.524261 0.366 176.090149 0.244 176.107178 4.025 181.944611 0.672 188.107285 0.439 199.955032 0.437 215.96936 0.282 219.143967 0.268 259.95874 0.605 281.056488 0.567 281.128571 100.0 281.184906 0.589 281.201508 0.741 281.222351 0.304 295.144379 7.114 307.144104 1.298 338.186127 5.75 END IONS BEGIN IONS TITLE=CCMSLIB00010132178 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132178 SCANS=2454 44.049591 1.013 58.065197 1.322 147.069427 0.323 162.091461 100.0 162.123169 0.663 173.518082 0.307 176.107315 11.991 181.944992 0.655 188.107224 2.011 199.955002 0.906 215.968262 0.275 219.113419 0.314 259.958221 0.315 281.05661 0.456 281.128845 78.157997 281.165466 0.293 281.184784 0.315 281.201752 0.552 295.144653 6.843 307.144287 1.492 338.185974 1.105 END IONS BEGIN IONS TITLE=CCMSLIB00010132179 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132179 SCANS=2455 40.523628 0.243 44.049438 6.705 56.049397 0.28 58.065052 1.103 61.01049 0.222 79.021072 0.78 91.053932 0.202 93.069656 0.364 103.053764 0.206 105.069992 0.257 117.069542 0.23 121.064728 1.196 131.048981 0.368 133.06488 0.245 134.09642 5.671 137.954575 0.675 144.080856 1.158 145.064758 0.465 145.088379 0.488 146.060181 2.66 147.067917 47.297001 147.07843 0.769 147.095688 0.318 148.076096 0.242 148.112244 0.269 160.075974 2.375 160.112244 0.68 161.083633 19.475 162.091415 100.0 162.123398 0.587 172.075775 0.271 173.083893 3.415 174.091629 0.273 176.1073 20.165001 188.107315 7.003 END IONS BEGIN IONS TITLE=CCMSLIB00010132180 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132180 SCANS=2456 44.049561 0.412 58.065132 1.292 70.280029 0.247 147.06955 0.28 162.091309 37.729 162.122742 0.25 173.517838 0.257 176.090149 0.244 176.107117 4.025 181.944611 0.672 188.107285 0.439 199.955032 0.437 215.96936 0.282 219.143967 0.268 259.958496 0.605 281.056488 0.567 281.128448 100.0 281.184906 0.589 281.201508 0.741 281.222351 0.304 295.144287 7.114 307.144165 1.298 338.185974 5.75 END IONS BEGIN IONS TITLE=CCMSLIB00010132181 PEPMASS=338.186 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=MCE-DRUG NAME=Phenserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 INCHIAUX=PBHFNBQPZCRWQP-QUCCMNQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132181 SCANS=2457 44.049591 1.013 58.065197 1.322 147.069427 0.323 162.091446 100.0 162.123169 0.663 176.107285 11.991 188.107269 2.011 199.955002 0.906 215.968262 0.275 219.113419 0.314 281.05661 0.456 281.128784 78.157997 281.184784 0.315 281.201752 0.552 295.144562 6.843 307.14447 1.492 338.186188 1.105 END IONS BEGIN IONS TITLE=CCMSLIB00010132182 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132182 SCANS=2458 41.026104 0.061 41.038662 0.849 42.033894 3.391 43.041721 0.121 43.054306 0.216 44.049473 0.369 47.990318 0.096 50.015171 1.41 51.022984 0.982 52.030807 1.462 53.013462 0.1 53.038631 0.535 53.504452 0.098 54.033897 0.098 55.017895 0.249 55.054241 4.8 56.049488 12.01 57.069939 0.305 58.064949 8.513 58.069225 0.277 63.022938 0.523 63.985188 0.151 64.01825 0.078 65.038589 4.532 66.046432 0.089 67.041634 0.307 67.054153 1.306 68.049461 0.355 69.057297 0.442 69.069778 0.657 70.065102 2.791 70.995026 0.141 71.073013 0.136 74.015091 0.283 75.022942 7.611 76.030746 3.026 77.038589 1.15 78.033821 0.297 78.04641 3.74 79.017845 0.554 79.041656 2.133 79.054214 0.205 79.980133 0.137 80.025665 0.065 80.049469 0.392 81.033501 0.525 81.057297 0.183 82.065063 1.394 82.995064 0.261 83.072968 0.19 84.080688 27.896999 84.083069 0.443 84.086166 0.207 84.089355 0.223 86.005928 0.126 90.033852 0.237 91.01786 0.621 92.049515 0.742 93.033707 0.073 93.057373 0.068 93.069923 0.089 94.041328 0.176 94.06514 0.242 95.04911 1.057 95.072845 0.085 96.080788 0.139 97.088623 0.191 98.096344 11.007 98.100204 0.107 98.989998 0.079 103.017853 0.092 104.025665 0.376 104.037041 0.068 105.033524 0.476 105.044693 0.083 106.028816 0.151 106.041397 0.332 107.012787 1.268 107.036598 1.833 107.049149 0.219 108.020599 0.16 108.044403 2.422 108.080772 0.11 109.028419 1.463 110.005997 0.119 110.09639 2.563 110.989967 0.111 111.044159 0.112 112.093201 0.158 112.098373 0.084 112.103363 0.134 112.107422 0.487 112.111977 100.0 112.11573 1.08 112.11805 0.326 112.120445 0.948 112.125748 0.598 112.129807 0.438 112.135147 0.176 115.054237 0.109 119.012856 0.309 119.024063 0.387 120.044456 0.16 122.060074 0.18 123.007713 0.093 123.044174 0.062 124.039474 0.079 133.028458 1.31 134.036285 4.216 135.031525 0.093 138.984879 1.502 149.701065 0.074 149.708694 0.129 149.715485 0.261 149.723801 0.12 150.055038 0.146 151.039047 0.543 153.018356 0.087 154.979843 1.369 156.995377 0.092 166.026154 0.153 170.998688 0.854 173.524445 0.187 173.529724 0.136 174.022278 0.545 184.017715 1.193 198.993576 0.069 200.985321 0.082 214.004776 0.241 214.007385 0.157 214.017105 37.894001 214.02655 0.204 214.029068 0.203 217.004272 0.566 297.091003 0.126 342.051971 0.142 342.148315 21.181 END IONS BEGIN IONS TITLE=CCMSLIB00010132183 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132183 SCANS=2459 42.033714 0.617 44.04932 0.42 55.054043 1.866 56.049282 2.984 58.064907 18.212999 58.069225 0.592 65.038338 0.441 67.053947 1.305 69.069603 0.769 70.064857 0.787 82.06469 0.627 84.08046 23.559 84.08638 0.442 84.089355 0.477 95.048676 0.293 98.096146 10.819 108.044182 0.43 109.028229 0.434 110.096107 1.525 112.093201 0.338 112.111816 100.0 112.120209 2.028 112.125923 1.279 112.129807 0.937 112.135147 0.376 134.036362 0.565 151.039078 0.346 173.524643 0.4 173.529724 0.291 174.022888 0.321 184.017746 0.719 214.017227 35.987999 297.091003 0.269 342.051971 0.303 342.148315 45.314999 END IONS BEGIN IONS TITLE=CCMSLIB00010132184 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132184 SCANS=2460 42.033714 0.939 44.04932 0.638 55.054024 2.838 56.049278 4.538 58.064903 27.319 58.070091 0.79 65.038338 0.671 67.053955 1.984 69.069595 1.169 70.064857 1.196 82.06469 0.954 84.08046 35.827 84.08638 0.672 84.089355 0.726 95.048676 0.445 98.096138 16.452 108.044182 0.654 109.028229 0.659 110.0961 2.319 112.111816 100.0 112.120201 1.715 112.125946 1.406 112.129608 0.949 134.036362 0.859 151.039078 0.527 173.524384 0.487 173.529724 0.442 174.022888 0.488 184.017746 1.093 214.017197 54.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010132185 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132185 SCANS=2461 58.064865 1.448 98.095963 0.901 112.111671 21.537001 173.524979 0.802 214.017639 1.164 342.051971 0.669 342.148254 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132186 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132186 SCANS=2462 55.054134 0.388 56.049294 0.869 58.064911 18.212999 58.068462 0.592 67.053925 0.507 69.069626 0.35 84.080467 9.724 98.096161 9.16 110.096123 0.975 112.093201 0.338 112.111832 100.0 112.120216 2.028 112.125908 1.279 112.129944 0.937 112.135147 0.376 173.524536 0.4 214.017242 27.198 297.091003 0.269 342.149078 3.445 END IONS BEGIN IONS TITLE=CCMSLIB00010132187 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132187 SCANS=2463 42.033714 0.939 44.04932 0.638 55.054024 2.838 56.049278 4.538 58.064899 27.319 58.068451 0.695 58.070091 0.79 65.038338 0.671 67.053955 1.984 69.069595 1.169 70.064857 1.196 82.06469 0.954 84.080452 35.827 84.08638 0.672 84.089355 0.726 95.048676 0.445 98.09613 16.452 108.044182 0.654 109.028229 0.659 110.0961 2.319 112.111816 100.0 112.120201 1.715 112.125946 1.406 112.129608 0.949 134.036362 0.859 151.039078 0.527 173.529724 0.442 174.022888 0.488 184.017746 1.093 214.017197 54.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010132188 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132188 SCANS=2464 58.064865 1.448 98.095963 0.901 112.111664 21.537001 173.524979 0.802 214.017639 1.164 342.051971 0.669 342.148224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132189 PEPMASS=342.148 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=MCE-DRUG NAME=Levosulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 INCHIAUX=BGRJTUBHPOOWDU-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132189 SCANS=2465 55.054134 0.388 56.049294 0.869 58.064907 18.212999 58.068462 0.592 58.070053 0.381 67.053925 0.507 69.069626 0.35 84.080467 9.724 98.096161 9.16 110.096123 0.975 112.093201 0.338 112.111824 100.0 112.120216 2.028 112.125908 1.279 112.129944 0.937 112.135147 0.376 173.524902 0.357 214.017242 27.198 297.091003 0.269 342.149078 3.445 END IONS BEGIN IONS TITLE=CCMSLIB00010132195 PEPMASS=408.324 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=MCE-DRUG NAME=Miltefosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 INCHIAUX=PQLXHQMOHUQAKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132195 SCANS=2471 42.033875 0.564 43.017933 0.368 44.049442 1.294 45.033554 50.110001 45.057381 0.203 45.368008 0.701 45.370529 0.578 55.054073 0.713 56.0494 2.78 57.069683 2.456 58.06514 2.776 59.072964 0.631 60.080647 19.139 61.010437 0.414 62.963039 8.888 67.053955 0.912 70.065033 0.276 71.072807 14.341 71.085228 1.047 79.020912 1.034 80.973579 2.674 86.096237 78.339996 86.099213 0.366 86.102127 1.244 86.105598 1.412 86.108315 0.814 98.984146 76.129997 98.987251 0.731 104.106911 3.752 109.101044 0.775 116.994759 1.033 124.991272 0.239 124.99437 0.652 124.999771 100.0 125.001968 0.979 125.004234 0.921 125.008156 1.208 125.021149 0.695 125.09613 0.457 149.716019 0.724 155.106674 0.705 173.117203 0.678 173.523178 0.672 173.525894 0.678 173.529404 0.608 184.063797 0.523 184.073502 67.975998 408.324188 38.138 END IONS BEGIN IONS TITLE=CCMSLIB00010132196 PEPMASS=408.324 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=MCE-DRUG NAME=Miltefosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 INCHIAUX=PQLXHQMOHUQAKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132196 SCANS=2472 44.049358 1.651 45.033375 5.132 45.368008 0.895 45.370529 0.738 55.054073 0.91 56.049294 3.334 57.069683 3.135 58.065147 0.596 60.080593 24.431 61.010437 0.529 67.053955 1.164 71.072701 18.306999 71.085228 1.337 79.020912 1.319 86.096169 100.0 86.102127 1.588 86.105598 1.803 86.108315 1.04 98.983932 16.365 104.106773 3.676 109.101044 0.99 124.999641 92.519997 125.008667 1.542 125.021149 0.888 125.09613 0.583 155.106674 0.9 173.117203 0.866 173.52562 0.865 173.529404 0.776 184.073639 45.381001 408.324188 48.682999 END IONS BEGIN IONS TITLE=CCMSLIB00010132197 PEPMASS=408.324 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=MCE-DRUG NAME=Miltefosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 INCHIAUX=PQLXHQMOHUQAKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132197 SCANS=2473 44.049362 1.651 45.03336 5.132 55.054058 0.83 56.049294 3.334 57.069668 3.135 58.065147 0.596 60.080578 22.115999 61.010437 0.529 67.053925 1.164 71.072693 18.306999 71.085182 1.014 79.020836 1.319 86.096153 100.0 86.10215 1.588 86.105591 1.803 86.108307 0.993 98.983925 16.365 104.106743 3.676 124.999626 90.010002 125.008797 1.528 125.021027 0.776 173.529404 0.776 184.073685 16.219 END IONS BEGIN IONS TITLE=CCMSLIB00010132198 PEPMASS=408.324 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=MCE-DRUG NAME=Miltefosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 INCHIAUX=PQLXHQMOHUQAKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132198 SCANS=2474 45.368008 1.839 45.370529 1.517 60.080761 9.625 79.021042 1.591 86.096382 21.983999 109.101051 1.574 124.999817 24.077 125.09613 1.197 155.106674 1.85 173.117203 1.778 184.073608 20.660999 408.324188 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132199 PEPMASS=408.324 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=MCE-DRUG NAME=Miltefosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 INCHIAUX=PQLXHQMOHUQAKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132199 SCANS=2475 44.049355 1.049 45.033417 1.529 55.054085 0.924 56.049301 1.102 57.069698 2.953 60.080578 24.809 67.053993 0.891 71.072708 6.995 71.085258 1.357 79.020905 1.013 86.096153 100.0 86.102104 1.407 86.105598 1.766 86.108315 1.056 98.983955 4.105 104.106819 2.508 109.101036 1.005 124.999626 93.949997 125.008545 1.566 125.021255 0.901 173.52562 0.879 184.073624 46.082001 408.324249 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010132200 PEPMASS=513.243 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=MCE-DRUG NAME=PF-5190457 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1 INCHI=InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 INCHIAUX=ZIUDADZJCKGWKR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132200 SCANS=2476 41.038681 0.341 42.033916 2.291 44.049549 0.23 44.979454 0.458 52.018227 0.586 55.054356 0.235 56.049545 1.491 58.995049 0.295 63.022957 0.657 65.038658 0.357 66.033821 4.779 68.049484 0.407 69.069946 0.27 70.065147 1.605 71.990295 0.36 73.010689 1.154 77.038567 0.234 79.05426 0.356 81.069839 0.342 82.065201 0.261 87.022934 0.35 89.038589 0.646 91.054253 0.433 93.044762 0.939 93.057487 0.209 95.049217 0.275 98.096466 5.738 110.096542 1.525 112.112419 0.476 113.038635 0.544 115.054268 6.714 116.06205 0.367 117.069893 0.466 124.021683 0.322 125.016891 2.24 126.046402 0.219 127.1175 0.565 127.122993 100.0 127.12529 0.635 127.127754 0.835 127.13089 0.469 139.054337 1.692 140.049545 0.604 140.062119 0.472 141.069977 4.561 142.065277 1.488 145.064575 0.235 149.713821 0.455 149.716217 1.852 150.04657 0.459 151.032608 16.351 151.054153 0.325 152.062149 0.47 153.069962 0.508 154.065201 0.563 154.077942 0.221 155.072952 0.268 155.085556 0.459 164.049576 0.305 164.062271 0.385 165.057373 0.223 165.070038 2.376 166.065338 0.605 167.073135 4.542 168.080933 2.664 173.520172 0.891 173.522232 0.629 173.5242 1.028 179.027618 7.23 180.081055 1.112 181.088882 0.859 182.084091 0.849 182.096664 2.433 192.081131 0.246 193.076218 0.94 194.084091 1.331 207.09198 1.023 208.099854 2.036 209.095825 0.341 209.107697 53.764 209.119003 0.24 305.143463 10.634 335.223236 8.372 513.242249 1.017 END IONS BEGIN IONS TITLE=CCMSLIB00010132201 PEPMASS=513.243 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=MCE-DRUG NAME=PF-5190457 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1 INCHI=InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 INCHIAUX=ZIUDADZJCKGWKR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132201 SCANS=2477 98.096519 4.337 110.096703 2.434 112.112419 1.245 127.122993 100.0 127.131569 1.226 149.716675 4.843 151.032684 42.764 173.519989 2.33 179.027557 9.611 209.107742 89.921997 305.143524 27.813999 335.223145 21.896999 513.242249 2.661 END IONS BEGIN IONS TITLE=CCMSLIB00010132202 PEPMASS=513.243 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=MCE-DRUG NAME=PF-5190457 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1 INCHI=InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 INCHIAUX=ZIUDADZJCKGWKR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132202 SCANS=2478 98.096519 4.823 110.096703 2.706 112.112419 1.384 127.123116 86.218002 151.032684 47.556 173.519226 2.353 179.027649 8.457 209.107803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132203 PEPMASS=513.243 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=MCE-DRUG NAME=PF-5190457 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1 INCHI=InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 INCHIAUX=ZIUDADZJCKGWKR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132203 SCANS=2479 127.123016 100.0 127.131569 1.226 151.032669 5.197 173.520905 2.33 179.027664 9.611 209.107712 46.214001 305.143829 18.32 335.22348 16.778 END IONS BEGIN IONS TITLE=CCMSLIB00010132204 PEPMASS=513.243 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=MCE-DRUG NAME=PF-5190457 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1 INCHI=InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 INCHIAUX=ZIUDADZJCKGWKR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132204 SCANS=2480 127.122627 100.0 149.716675 15.92 173.51973 5.99 179.027328 23.677999 209.107407 41.634998 305.143341 91.436996 335.2229 71.986 513.242249 8.747 END IONS BEGIN IONS TITLE=CCMSLIB00010132205 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=MCE-DRUG NAME=urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132205 SCANS=2481 41.038597 1.858 42.033844 0.786 43.955021 0.266 44.979275 2.036 45.987083 1.733 46.994915 3.552 52.018223 1.607 53.002258 0.15 54.010056 0.17 54.033817 1.11 55.017868 0.192 56.049423 0.899 56.964676 2.937 60.957596 1.055 60.986404 0.411 61.010525 7.834 61.03949 1.187 62.018318 1.005 62.477718 0.165 62.989815 1.417 63.997597 8.68 66.03376 23.863001 66.035851 0.256 66.03981 0.324 67.041542 0.553 68.049393 6.167 69.044579 0.91 69.486404 0.996 70.979065 0.185 71.482887 0.63 76.998146 1.666 78.491608 2.373 78.995644 0.99 79.021049 18.530001 79.489563 0.391 79.984344 0.176 80.488121 1.018 86.003418 5.504 87.001389 0.734 87.49678 0.817 87.999931 2.567 89.493332 0.613 93.044693 64.584999 93.047493 0.684 93.050827 0.495 94.028778 0.185 94.052368 0.591 95.008736 1.464 95.023964 0.266 95.060333 26.580999 95.063972 0.267 96.0065 0.29 97.006882 4.529 97.039505 1.664 99.488113 1.045 101.484535 0.965 108.493454 4.253 109.010712 2.522 109.491402 0.925 109.992821 0.469 110.489899 2.949 111.055283 0.525 116.005157 3.612 116.506569 0.319 117.003242 0.648 117.498764 4.533 118.001419 1.855 118.01606 5.261 118.496864 0.868 118.998154 0.466 119.495201 3.272 120.518768 0.307 121.034477 0.529 121.039619 100.0 121.043663 1.058 121.04702 0.972 125.01059 1.981 126.008476 0.419 127.006981 1.698 129.007141 0.276 131.500778 1.116 139.000702 0.67 139.050308 51.595001 139.075089 0.267 140.979767 0.459 141.987915 0.265 149.715179 0.28 149.72139 0.438 157.010986 0.808 173.523956 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010132206 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=MCE-DRUG NAME=urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132206 SCANS=2482 41.038521 3.115 42.033752 1.13 44.979259 3.947 45.987083 3.36 46.994907 6.884 54.033699 0.675 56.049328 1.742 56.964638 5.693 60.957504 2.045 60.986309 0.796 61.010506 15.183 61.03949 2.301 62.018318 1.948 62.989723 2.746 63.997578 16.823 66.03363 32.749001 66.03981 0.628 67.041435 1.038 68.049263 7.64 69.044548 1.763 69.486374 1.93 71.482811 1.109 76.998085 3.229 78.491592 4.599 78.995667 1.919 79.021049 35.915001 79.48951 0.757 80.487999 1.973 86.003387 10.668 87.00135 1.423 87.49678 1.583 87.99987 4.975 89.493286 1.188 93.044563 67.542999 93.050827 0.958 94.052368 1.145 95.008713 2.837 95.060249 23.857 96.0065 0.561 97.006966 8.777 97.039505 3.225 99.488098 2.024 101.484535 1.87 108.493446 8.244 109.010681 4.889 109.491402 1.793 109.992821 0.91 110.489891 5.717 116.005157 7.0 116.506569 0.617 117.003242 1.255 117.498764 8.786 118.001419 3.596 118.016068 10.197 118.496864 1.681 118.998154 0.903 119.495201 6.342 120.518768 0.596 121.039604 98.648003 121.047287 1.885 125.01059 3.84 126.008476 0.812 127.006981 3.291 129.007141 0.536 131.500778 2.163 139.000809 1.299 139.050308 100.0 139.075089 0.517 140.979767 0.89 141.987915 0.514 149.72139 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010132207 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=MCE-DRUG NAME=urocanic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132207 SCANS=2483 41.038521 4.613 42.033752 1.672 44.979259 5.843 45.987087 4.974 46.994907 10.192 54.033699 1.0 56.049328 2.58 56.964642 8.428 60.957504 3.027 60.986309 1.178 61.010502 13.04 61.039478 2.197 62.018299 2.884 62.989719 4.066 63.997574 24.907 66.03363 48.487 66.03981 0.93 67.041435 1.537 68.049263 11.312 69.044533 2.611 69.486374 2.857 71.482811 1.642 76.998116 2.863 78.491592 6.809 78.996399 2.841 79.021027 13.211 79.48951 1.121 80.487999 2.921 86.003357 10.196 87.00135 2.107 87.49678 2.344 87.999832 6.68 89.493286 1.758 93.044533 100.0 93.050827 1.419 94.052368 1.695 95.008705 2.947 95.060173 8.614 97.007271 12.995 97.039459 2.154 121.039505 11.923 140.979645 1.317 END IONS BEGIN IONS TITLE=CCMSLIB00010132208 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=MCE-DRUG NAME=urocanic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132208 SCANS=2484 45.987068 0.741 56.964638 1.9 61.010517 15.391 61.039505 2.333 62.018379 0.638 62.989735 0.956 63.997578 6.046 66.033638 2.53 68.049278 3.784 69.044586 0.581 76.99807 3.273 78.994804 1.661 79.021057 30.77 86.00341 10.815 87.00135 1.384 87.999901 5.043 93.044601 45.103001 95.008713 2.876 95.06028 24.184 97.006683 2.915 97.039558 3.27 99.488098 2.052 101.484535 1.896 108.493462 8.357 109.010719 4.956 109.491486 1.817 109.992821 0.922 110.489868 5.795 116.005104 1.015 117.498741 1.349 118.001625 1.098 118.01606 1.566 119.495476 0.982 121.039619 100.0 121.047104 1.911 139.000809 1.317 139.050369 38.487999 140.97998 0.551 141.987915 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010132209 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=MCE-DRUG NAME=urocanic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132209 SCANS=2485 56.964626 1.182 61.01049 10.206 61.039474 1.785 63.997616 1.178 68.049225 0.742 79.021042 35.915001 93.044579 9.145 95.008713 2.599 95.060242 15.687 96.0065 0.561 97.005692 1.429 97.039436 1.735 108.493408 2.851 109.010605 2.507 109.491196 0.735 110.489983 1.682 116.005165 7.0 116.506569 0.617 117.003242 1.255 117.498764 8.786 118.001358 3.596 118.016068 10.197 118.496864 1.681 118.998154 0.903 119.495155 6.342 120.518768 0.596 121.039589 76.221001 121.047546 1.347 125.01059 3.84 126.008476 0.812 127.006981 3.291 129.007141 0.536 131.500778 2.163 139.050278 100.0 139.075089 0.517 149.72139 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010132210 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132210 SCANS=2486 42.033924 0.292 50.015179 0.717 51.022987 27.01 53.038639 1.968 55.017761 0.97 63.022961 0.367 65.038582 0.966 73.028267 0.683 75.022926 0.25 76.030693 0.15 77.038582 20.686001 77.040733 0.389 79.021248 0.391 81.033463 0.112 89.038567 0.251 91.054207 2.754 95.049156 25.056 95.05201 0.335 101.022987 0.273 102.046432 1.081 103.045578 0.102 103.049896 0.403 103.052002 0.206 103.054192 100.0 103.05764 1.205 103.060921 1.857 103.066498 1.114 103.070099 0.984 103.074547 0.389 104.049461 1.734 105.03344 0.544 105.044746 3.935 115.054192 3.527 116.061974 0.162 117.069878 5.847 128.049469 0.628 142.06514 0.113 149.714096 0.377 149.716278 0.564 149.720474 0.342 152.061966 0.406 165.069458 0.437 167.085892 0.622 173.521881 0.158 173.524002 0.291 173.527084 0.224 177.070343 0.297 178.077911 0.222 204.080872 0.109 206.096832 8.98 234.091827 16.801001 248.107361 0.141 276.076782 0.469 276.084412 0.266 276.095276 0.42 276.102539 38.787998 294.113586 21.268999 END IONS BEGIN IONS TITLE=CCMSLIB00010132211 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132211 SCANS=2487 55.017719 0.97 73.028267 0.683 77.038467 0.364 79.021248 0.391 91.05394 0.489 95.048912 1.517 101.022987 0.273 102.046349 0.318 103.054123 100.0 103.061356 1.857 103.066498 1.114 103.070099 0.984 103.074547 0.389 104.049431 1.734 105.033409 0.544 105.044579 0.284 115.054092 2.426 117.069862 5.606 128.049362 0.388 149.720474 0.342 152.061966 0.406 165.069458 0.437 167.085892 0.622 173.527451 0.224 177.070343 0.297 206.096924 8.98 234.091904 16.801001 276.076782 0.469 276.102783 25.787001 294.113586 21.268999 END IONS BEGIN IONS TITLE=CCMSLIB00010132212 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132212 SCANS=2488 55.017719 0.97 73.028267 0.683 77.038467 0.364 91.05394 0.489 95.048912 1.517 101.022987 0.273 102.046349 0.318 103.054062 100.0 103.061356 1.857 103.066498 1.114 103.070099 0.984 103.074547 0.389 104.049347 1.734 105.033409 0.544 105.044579 0.284 115.054092 2.426 117.069771 5.606 128.049362 0.388 152.061966 0.406 165.069458 0.437 167.085739 0.622 177.070343 0.297 206.097137 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010132213 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132213 SCANS=2489 79.021446 1.123 103.054314 100.0 104.049889 1.042 117.070068 7.775 167.086105 1.514 206.096924 30.726999 234.091888 57.490002 276.102631 79.344002 294.113251 12.548 END IONS BEGIN IONS TITLE=CCMSLIB00010132214 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132214 SCANS=2490 79.02108 1.515 103.054131 12.172 117.069885 1.224 149.720474 1.325 173.527451 0.87 206.096848 7.191 234.091949 23.344 276.076782 1.817 276.102936 100.0 294.113647 82.481003 END IONS BEGIN IONS TITLE=CCMSLIB00010132215 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132215 SCANS=2491 55.017719 0.97 73.028267 0.683 77.038467 0.364 91.05394 0.489 95.048912 1.517 101.022987 0.273 102.046349 0.318 103.05407 100.0 103.061394 1.857 103.066498 1.114 103.070099 0.984 103.074547 0.389 104.049362 1.734 105.033409 0.544 105.044579 0.284 115.054115 2.426 117.069786 5.606 128.049362 0.388 152.061966 0.406 165.069458 0.437 167.085739 0.622 177.070343 0.297 206.097137 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010132216 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132216 SCANS=2492 79.021446 1.123 103.054352 100.0 104.049889 1.042 117.070061 7.775 167.086105 1.514 206.09697 30.726999 234.091888 57.490002 276.1026 79.344002 294.11322 12.548 END IONS BEGIN IONS TITLE=CCMSLIB00010132217 PEPMASS=294.112 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=MCE-DRUG NAME=oxaprozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132217 SCANS=2493 79.02108 1.515 103.054153 12.172 117.069885 1.224 149.720474 1.325 173.527451 0.87 206.096924 7.191 234.092026 23.344 276.076782 1.817 276.103027 100.0 294.113739 82.481003 END IONS BEGIN IONS TITLE=CCMSLIB00010132218 PEPMASS=338.165 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=MCE-DRUG NAME=OCLACITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- INCHIAUX=HJWLJNBZVZDLAQ-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132218 SCANS=2494 40.01828 0.104 41.026028 0.057 41.038658 1.453 42.03392 0.177 43.029156 0.084 43.054317 0.082 50.015121 0.062 51.022968 1.367 52.018242 0.708 53.026054 2.894 53.038616 1.165 54.033867 0.998 55.017883 0.143 55.04174 0.063 55.054241 10.47 56.0495 0.155 57.044724 2.282 58.932636 0.508 59.940475 0.321 61.010586 0.202 62.018387 0.147 63.010387 0.133 63.997723 0.384 64.018188 10.009 65.038528 0.733 66.021248 0.086 66.033844 0.532 67.029076 1.257 67.041656 0.116 67.054146 9.863 68.049469 0.241 75.935364 0.075 77.038528 0.887 78.00061 0.612 78.033859 0.654 79.021149 1.195 79.029099 0.337 79.054199 0.545 80.036903 2.696 80.049515 0.183 80.062027 0.345 81.044731 6.45 82.028748 1.623 82.052544 1.27 84.044449 0.081 91.029083 1.267 91.054161 0.822 92.036903 0.367 93.044701 5.166 93.069809 1.731 95.049103 0.941 95.06041 0.439 95.085419 24.070999 95.088226 0.274 95.091858 0.349 95.099533 0.224 96.011246 0.27 96.044426 0.059 101.949852 0.075 105.044746 6.075 105.928154 0.142 106.040031 0.102 107.047821 21.983999 107.051086 0.211 107.053337 0.078 107.060394 0.428 108.055603 1.404 109.039566 0.063 117.032188 1.538 118.040009 11.671 118.042038 0.138 118.044884 0.087 119.047958 0.076 120.055679 0.263 121.063568 0.059 122.071312 3.731 123.938843 0.168 126.127457 0.187 132.055695 5.994 133.063522 0.103 134.058731 9.513 134.064667 0.057 134.071381 0.067 135.066544 0.127 136.050583 0.658 137.954468 1.032 147.066544 0.498 148.074448 0.176 149.054077 0.376 149.065353 0.089 149.072968 0.286 149.075195 0.613 149.082199 100.0 149.088898 0.774 149.094055 0.268 149.09729 0.088 149.10054 0.074 149.104675 0.444 149.110291 0.513 149.118103 0.19 149.713913 0.072 149.716354 0.266 150.066254 1.948 155.964951 0.425 173.523178 0.17 173.526611 0.155 175.098328 0.215 181.944 0.716 190.089645 0.202 199.954697 0.553 212.118332 0.06 215.968079 0.218 229.145203 1.342 259.95813 0.246 338.164703 19.974001 338.259735 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010132219 PEPMASS=338.165 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=MCE-DRUG NAME=OCLACITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- INCHIAUX=HJWLJNBZVZDLAQ-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132219 SCANS=2495 55.054146 2.385 57.044605 1.717 61.010551 0.334 62.018387 0.243 65.038406 0.322 67.028992 0.316 67.054085 12.579 78.00061 1.009 79.021095 1.251 81.044548 0.725 82.052399 0.512 91.054024 0.343 93.044586 3.317 93.06974 2.68 95.085342 39.667 95.091858 0.576 95.099533 0.369 96.011246 0.445 105.044632 0.777 107.047768 1.046 107.060432 0.342 108.055435 0.745 118.039932 1.174 120.055672 0.381 122.071251 2.091 123.938881 0.277 126.127457 0.309 132.055695 2.294 134.058716 4.295 136.050552 0.45 137.954468 1.701 147.066467 0.821 148.074402 0.289 149.054077 0.62 149.082184 100.0 149.09436 0.442 149.104675 0.732 149.110291 0.845 149.118103 0.313 150.066177 0.777 155.964951 0.7 173.527084 0.255 175.098328 0.355 181.944 1.18 190.089645 0.333 199.954697 0.911 215.968079 0.359 229.145493 1.243 259.95813 0.406 338.164703 32.915001 338.259735 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010132220 PEPMASS=338.165 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=MCE-DRUG NAME=OCLACITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- INCHIAUX=HJWLJNBZVZDLAQ-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132220 SCANS=2496 55.05415 3.148 57.044613 2.266 61.010529 0.44 62.018387 0.32 65.038406 0.425 67.028992 0.417 67.054085 16.605 78.000626 0.902 79.021118 1.651 81.044548 0.957 82.052399 0.676 91.054024 0.452 93.044586 4.378 93.069748 3.537 95.085381 39.959999 95.091751 0.437 95.099525 0.399 105.044632 1.025 107.047768 1.38 107.060432 0.452 108.055435 0.984 118.039932 1.55 120.055672 0.503 122.071213 2.761 123.938881 0.365 132.055695 3.029 134.058685 5.67 136.050552 0.595 137.954498 1.361 147.066513 1.083 148.074326 0.357 149.054092 0.651 149.082275 100.0 149.10466 0.717 149.110336 0.808 150.066177 1.026 155.964874 0.504 173.527176 0.337 175.098328 0.468 229.145554 1.641 END IONS BEGIN IONS TITLE=CCMSLIB00010132221 PEPMASS=338.165 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=MCE-DRUG NAME=OCLACITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- INCHIAUX=HJWLJNBZVZDLAQ-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132221 SCANS=2497 95.085106 29.854 95.09214 0.746 126.127205 0.939 137.954422 0.938 149.081741 73.332001 149.09436 1.343 173.526978 0.773 181.944 3.584 190.089645 1.011 199.954697 2.767 215.968079 1.092 259.95813 1.233 338.164673 100.0 338.259735 0.687 END IONS BEGIN IONS TITLE=CCMSLIB00010132222 PEPMASS=338.165 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=MCE-DRUG NAME=OCLACITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- INCHIAUX=HJWLJNBZVZDLAQ-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132222 SCANS=2498 55.054127 0.733 57.044579 0.413 61.01059 0.215 67.054077 4.762 78.000603 1.009 79.021011 0.346 93.044601 0.724 93.069725 1.361 95.085365 39.667 95.091797 0.576 95.099541 0.369 96.011246 0.445 122.071381 0.554 126.127808 0.22 132.055664 0.435 134.058838 0.81 137.954453 1.701 147.066376 0.439 148.074463 0.289 149.054077 0.62 149.08223 100.0 149.104675 0.732 149.11026 0.845 149.118103 0.313 155.964996 0.7 229.145416 0.933 338.165771 1.418 END IONS BEGIN IONS TITLE=CCMSLIB00010132223 PEPMASS=358.108 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=MCE-DRUG NAME=Bendamustine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132223 SCANS=2499 51.022999 0.324 62.999615 1.432 66.046432 0.379 76.030739 0.451 77.038544 1.213 78.033768 0.473 90.033829 0.485 92.049492 0.49 95.049103 1.361 96.044388 0.464 102.033829 0.882 103.041641 1.808 104.049469 1.826 117.057236 0.481 118.05249 0.381 118.065086 0.397 120.044579 0.395 129.044754 2.436 130.039902 0.628 130.052567 2.806 130.065155 0.423 131.06041 3.478 132.068268 1.069 143.060425 0.888 144.068207 2.045 145.076065 2.786 146.083847 0.642 147.091568 1.18 149.071014 0.347 149.702393 0.456 149.710571 0.757 149.714417 1.826 149.716599 1.865 149.719376 0.722 149.725739 0.635 155.06041 0.462 156.068192 0.797 157.063538 0.575 157.07608 3.174 158.07132 56.694 158.083878 1.698 159.066544 0.604 159.079147 2.716 159.091705 3.602 160.087021 0.472 160.09964 0.359 170.071365 8.456 171.079224 0.678 171.091812 5.551 172.087036 15.684 172.09967 5.376 173.09494 24.743999 173.107391 1.079 173.522614 0.954 173.52478 1.021 173.528488 0.821 174.102814 0.537 184.087067 3.268 185.082413 0.326 185.094879 4.331 185.1073 0.319 186.102554 2.495 186.115417 3.148 187.11058 6.409 196.087189 0.535 197.094849 0.738 198.102676 2.575 199.086731 0.332 199.110382 1.416 199.123154 0.534 200.09523 1.95 200.118378 48.18 212.081924 0.726 212.118439 12.162 212.992249 0.904 213.126312 4.22 214.110229 4.014 214.134216 5.021 220.063553 0.363 221.071594 0.326 222.079651 2.472 224.118683 0.437 225.126266 0.318 226.097427 0.393 226.133865 0.349 227.105652 0.456 228.099945 0.803 228.1026 0.433 228.113419 100.0 228.123703 0.571 228.126617 0.479 229.121597 0.93 231.113113 1.49 234.079514 6.351 235.087341 4.296 236.095245 23.968 240.113373 20.207001 240.149429 4.019 241.121307 6.898 242.128998 10.237 246.123962 19.451 248.095047 2.127 249.102951 4.78 258.124329 2.64 260.139954 0.748 262.111176 0.824 268.144714 4.449 270.056488 7.3 276.090271 6.044 276.12674 5.833 284.071991 1.824 285.079773 15.447 286.15509 0.461 304.12149 30.165001 312.103333 3.616 322.132416 3.604 340.098022 44.122002 358.108032 92.158997 END IONS BEGIN IONS TITLE=CCMSLIB00010132224 PEPMASS=358.108 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=MCE-DRUG NAME=Bendamustine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132224 SCANS=2500 147.091385 0.942 158.084061 0.868 159.091751 1.141 171.091858 0.989 172.087067 3.238 172.100388 1.253 173.094986 15.4 173.528488 0.891 186.102097 1.182 186.115723 1.828 187.110641 6.955 198.102707 2.012 199.110382 1.536 200.095825 2.115 200.118484 28.511 212.11853 12.385 212.992249 0.981 213.126373 4.579 214.110199 4.356 214.134323 5.448 222.079651 2.682 228.11351 78.890999 229.121597 1.009 231.113113 1.617 234.079742 2.512 235.087372 4.661 236.095306 26.007 240.113556 21.926001 240.149185 4.361 241.121399 7.485 242.129044 11.108 246.124069 15.376 248.095154 2.308 249.103073 5.187 258.124329 2.865 260.139954 0.812 262.111176 0.894 268.144836 4.686 270.056549 7.921 276.090271 6.558 276.12677 6.329 284.072113 1.743 285.080017 13.7 304.121674 30.267 312.103333 3.924 322.132416 3.91 340.098022 47.875999 358.108032 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132225 PEPMASS=358.108 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=MCE-DRUG NAME=Bendamustine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132225 SCANS=2501 147.091385 1.195 158.084061 1.101 159.091751 1.446 171.091858 1.254 172.087067 4.104 172.100388 1.588 173.094986 19.521 186.102097 1.499 186.115723 2.317 187.110626 8.816 198.102707 2.55 199.110382 1.947 200.095825 2.681 200.1185 36.139999 212.11853 15.699 213.126434 5.805 214.110245 5.521 214.134323 6.906 222.079483 3.4 228.11351 100.0 231.113297 2.05 234.079742 3.184 235.087387 5.909 236.095322 32.966 240.113571 27.792999 240.149246 5.528 241.12146 5.808 242.129044 14.08 246.1241 19.490999 248.095154 2.925 249.103088 6.575 258.124298 3.631 268.144806 5.94 270.056641 10.041 276.090363 8.313 276.12674 8.023 284.072083 1.487 285.080139 17.365 304.121826 16.919001 312.104156 1.384 340.098511 6.299 END IONS BEGIN IONS TITLE=CCMSLIB00010132226 PEPMASS=358.108 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=MCE-DRUG NAME=Bendamustine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132226 SCANS=2502 212.992249 0.981 340.097839 5.726 358.108032 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132227 PEPMASS=358.108 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=MCE-DRUG NAME=Bendamustine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132227 SCANS=2503 173.528488 1.861 187.110703 5.308 200.118454 14.243 212.11853 4.545 213.126205 3.56 214.109985 2.054 214.134293 2.785 222.080154 1.882 228.11351 83.050003 229.121597 2.107 231.112823 2.237 235.087326 1.776 236.09523 7.778 240.113525 15.67 240.149017 2.842 241.121368 15.635 242.129059 14.412 246.124039 22.334 249.103027 3.683 258.12439 2.332 260.139954 1.696 262.111176 1.868 268.144867 6.407 270.056122 3.017 276.090149 10.658 276.126831 12.501 284.072113 3.64 285.079865 22.511999 304.121613 63.220001 312.103088 8.196 322.132416 8.167 340.097992 100.0 358.108185 17.905001 END IONS BEGIN IONS TITLE=CCMSLIB00010132228 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132228 SCANS=2504 43.792274 0.666 44.768269 0.217 50.015121 0.614 51.022964 0.745 53.038609 0.41 63.022907 0.324 65.038559 1.012 67.041634 1.322 74.015076 2.034 75.022919 1.124 76.030724 1.468 77.038559 1.207 78.033859 0.279 78.046402 0.62 78.784523 0.207 80.049438 0.923 87.022911 0.626 92.049477 1.223 93.057281 0.227 94.052528 0.285 95.036545 0.98 95.049133 1.204 98.015083 3.131 99.022926 1.275 100.030731 0.709 102.046394 1.568 106.028824 0.259 107.060326 0.585 108.06823 0.958 109.07605 2.064 110.015076 0.419 110.060081 0.399 111.022919 0.525 115.054283 0.391 122.015099 0.748 122.04747 0.303 123.022919 0.522 124.030785 0.443 125.038582 0.877 126.04641 3.261 127.041679 0.275 127.054398 0.277 128.0495 0.615 128.062057 0.578 129.057312 0.497 135.023087 0.201 137.070984 7.078 139.054306 0.36 140.049561 1.131 145.064819 0.437 146.060059 0.346 147.022995 0.22 149.038666 0.394 149.71347 0.429 149.715576 1.288 149.718124 0.594 150.046478 5.595 151.054306 2.655 152.049637 0.267 152.058578 0.257 152.062134 24.254 152.065735 0.218 153.057373 3.208 153.069901 0.408 154.065186 0.808 155.060516 0.224 155.073105 0.225 161.038666 0.666 162.046585 0.275 163.054382 1.138 164.049622 0.986 164.062195 0.267 169.064972 6.436 170.060242 0.645 173.517151 0.424 173.521469 0.252 173.523453 0.708 173.526474 1.297 173.530563 0.501 174.046677 0.417 175.041702 0.289 177.057526 2.238 178.060669 0.212 178.065353 18.277 179.060715 1.632 179.063904 0.681 179.073135 100.0 179.076859 0.78 179.080322 0.404 179.082428 0.722 179.085114 0.251 179.109802 0.612 180.080994 9.992 182.060333 0.542 183.068115 3.388 185.038803 0.272 186.046814 0.232 187.054459 0.768 188.049728 1.038 189.05751 0.465 189.070129 0.352 190.065323 2.512 191.073151 1.183 192.080917 0.464 193.076157 0.347 193.088837 2.646 194.084061 2.056 194.096619 0.224 195.091858 0.881 196.075928 0.904 197.038895 0.34 198.046631 2.102 199.041809 0.565 199.054504 0.458 200.062241 1.01 201.057709 0.607 204.081223 0.235 205.076294 1.109 206.08429 0.3 211.063049 5.768 217.088577 0.19 218.084259 0.651 219.092072 0.673 228.081039 0.222 231.092087 0.573 232.09993 0.961 235.087006 1.582 243.092026 0.942 244.099762 0.734 245.107666 3.067 254.084259 0.26 255.09201 7.617 256.099915 2.449 257.095032 0.449 257.10791 0.452 268.099762 0.203 269.107483 0.207 270.103088 5.203 271.087219 0.287 271.110901 1.707 272.09494 0.283 272.118744 2.862 273.072571 0.356 273.102753 3.87 281.09552 0.228 282.103027 1.181 283.111023 0.93 284.118835 1.888 285.126617 0.266 286.134399 0.343 287.1185 0.959 299.105743 0.613 300.113586 9.731 314.129181 6.975 315.094452 0.42 315.114899 0.443 315.136871 68.252998 315.154236 0.27 315.158386 0.33 394.062286 0.426 394.12265 28.858999 END IONS BEGIN IONS TITLE=CCMSLIB00010132229 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132229 SCANS=2505 43.792274 0.818 92.049431 0.631 108.06823 0.456 109.075974 1.644 137.070923 8.002 152.062012 1.037 173.517151 0.52 173.522079 0.762 173.527603 1.592 173.530563 0.615 178.064651 0.398 179.07312 100.0 179.109802 0.751 180.080963 8.98 183.06813 4.16 193.088852 2.826 194.08342 0.533 211.063004 7.082 245.107346 0.527 255.092087 2.019 256.100372 1.934 257.108002 0.555 271.11203 0.445 272.118774 3.514 273.072571 0.437 273.102692 4.752 282.103027 1.45 283.111328 0.597 284.118896 2.14 287.118652 1.177 300.113617 9.966 314.129211 6.878 315.094452 0.516 315.136871 75.275002 394.062286 0.524 394.12265 35.433998 END IONS BEGIN IONS TITLE=CCMSLIB00010132230 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132230 SCANS=2506 92.049431 0.631 108.06823 0.456 109.075974 1.644 137.070892 8.002 152.062012 1.037 173.516388 0.372 173.527603 1.592 178.064651 0.398 179.073105 100.0 179.109802 0.751 180.080933 8.98 183.068085 4.16 193.088837 2.826 194.08342 0.533 211.063034 7.082 245.107346 0.527 255.092087 2.019 256.100372 1.934 257.108002 0.555 271.11203 0.445 272.118896 3.514 273.072571 0.437 273.102722 4.752 282.103027 1.45 283.111328 0.597 284.118774 2.14 287.118408 1.177 300.113678 9.966 314.129211 6.878 315.094452 0.516 315.137085 15.815 END IONS BEGIN IONS TITLE=CCMSLIB00010132231 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132231 SCANS=2507 43.792274 2.307 173.5177 1.468 173.522522 2.025 315.136963 22.746 394.062286 1.478 394.122681 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132232 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132232 SCANS=2508 137.070953 5.432 173.521652 1.012 173.530563 0.817 179.073212 37.597 180.08107 4.672 183.068329 1.27 193.088913 1.38 211.062851 2.402 272.117981 0.814 273.102539 1.552 284.119171 1.517 287.119141 0.817 300.113495 5.807 314.129242 4.205 315.13681 100.0 394.121429 0.946 END IONS BEGIN IONS TITLE=CCMSLIB00010132233 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132233 SCANS=2509 92.049431 0.631 108.06823 0.456 109.075981 1.644 137.070908 8.002 152.062012 1.037 173.516388 0.372 178.064651 0.398 179.073044 100.0 179.109802 0.751 180.080887 8.98 183.068024 4.16 193.088745 2.826 194.08342 0.533 211.062988 7.082 245.107346 0.527 255.091934 2.019 256.100098 1.934 257.108002 0.555 271.11203 0.445 272.118713 3.514 273.072571 0.437 273.102509 4.752 282.102631 1.45 283.111328 0.597 284.118408 2.14 287.118408 1.177 300.113342 9.966 314.128937 6.878 315.094452 0.516 315.136719 15.815 END IONS BEGIN IONS TITLE=CCMSLIB00010132234 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132234 SCANS=2510 173.5177 3.135 315.136993 21.844 394.062286 3.157 394.122406 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132235 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132235 SCANS=2511 137.070923 5.432 173.530563 0.817 179.073181 37.597 180.081055 4.672 183.068329 1.27 193.088913 1.38 211.062851 2.402 272.117981 0.814 273.102539 1.552 284.119171 1.517 287.119141 0.817 300.113434 5.807 314.129089 4.205 315.13678 100.0 394.121429 0.946 END IONS BEGIN IONS TITLE=CCMSLIB00010132236 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132236 SCANS=2512 41.026073 0.357 41.038651 4.353 42.03389 1.871 43.017902 4.937 43.04171 0.75 44.049538 5.239 45.033524 0.47 50.01516 1.086 51.022968 20.466 52.030769 0.728 53.038609 3.285 54.033855 1.982 55.017857 14.571 55.054241 11.498 56.049496 0.441 58.028782 0.268 63.022942 0.661 65.038567 8.816 66.046379 1.806 67.041626 15.615 67.054176 2.769 68.013054 0.277 68.049423 4.148 69.033463 7.104 69.057213 0.444 69.069794 0.472 70.065094 1.257 71.049042 1.059 72.044357 5.243 77.038544 17.205 78.033783 0.686 78.046349 2.027 79.017815 4.631 79.041649 0.293 79.054146 1.405 80.049423 4.63 81.033432 1.178 81.057281 0.822 81.069809 1.284 82.065048 18.375999 91.054199 14.1 92.049461 1.935 93.057274 11.685 93.069832 2.353 94.065071 6.757 95.049095 19.311001 95.072906 1.445 95.085487 0.572 96.044342 0.59 96.080688 1.965 97.028275 0.842 98.09642 0.591 100.071747 0.341 100.075607 100.0 100.078766 0.981 100.082329 1.435 100.087364 1.091 102.046425 0.277 103.054161 2.658 104.049454 1.417 105.044708 2.515 105.057259 1.764 106.065063 0.374 108.080734 1.091 109.064484 0.512 110.059998 3.73 110.096359 25.361 117.057281 0.369 118.065117 2.832 119.072929 2.004 119.085571 0.683 120.075722 0.508 120.080742 81.828003 120.082855 1.429 120.085861 0.77 120.089264 0.694 121.062111 0.265 121.064743 72.700996 121.06678 0.955 121.069847 0.262 121.073112 0.533 122.060051 0.578 123.06778 1.329 136.075424 0.506 138.085068 0.562 138.091293 81.924004 138.097549 0.622 138.10054 1.432 139.075226 0.817 156.10173 0.754 173.514923 0.475 240.916733 5.5 241.901184 0.939 258.927795 2.391 270.928162 2.036 288.937866 1.124 298.922943 2.485 396.012817 4.565 414.023254 2.858 END IONS BEGIN IONS TITLE=CCMSLIB00010132237 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132237 SCANS=2513 54.033836 0.646 55.017731 2.827 55.054111 2.437 65.03846 1.075 67.041512 2.231 67.05407 1.02 68.049339 0.937 71.048981 1.306 72.04435 0.893 79.053947 0.878 80.049286 1.889 81.069809 1.315 82.064934 15.458 91.054008 2.444 93.069695 1.412 95.048958 12.177 96.080658 1.185 97.028275 1.038 98.09642 0.728 100.075516 100.0 100.082329 1.769 100.087364 1.345 103.053879 0.662 109.064209 0.623 110.059929 1.909 110.096268 19.131001 120.080696 42.199001 120.089264 0.855 121.064682 54.373001 121.073112 0.657 123.067673 0.625 136.075241 0.624 138.091278 89.004997 138.10054 1.766 139.075226 1.007 156.10173 0.929 173.514923 0.586 240.916733 6.781 241.901184 1.157 258.927795 2.948 270.928162 2.51 288.937866 1.385 298.922943 3.064 396.012817 5.628 414.023254 3.524 END IONS BEGIN IONS TITLE=CCMSLIB00010132238 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132238 SCANS=2514 54.033836 0.764 55.017731 3.339 55.054111 2.878 65.03846 1.269 67.041512 2.636 67.05407 1.205 68.049339 1.106 71.048981 1.542 72.04435 1.055 79.053947 1.037 80.049286 2.232 81.069809 1.554 82.064926 18.257999 91.054008 2.887 93.069695 1.668 95.048943 14.384 96.080658 1.4 97.028275 1.226 98.096603 0.841 100.0755 100.0 100.082237 1.7 100.087456 1.18 103.053879 0.782 109.064209 0.736 110.059929 2.255 110.09626 22.597 120.080681 32.563 121.064667 64.225998 121.073112 0.776 123.067673 0.739 136.075241 0.736 138.091278 24.604 139.074921 0.817 240.916733 8.01 241.901184 1.367 258.927704 3.482 270.928162 2.965 288.938293 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010132239 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132239 SCANS=2515 82.064964 2.38 95.048965 11.88 98.096237 0.728 100.075531 100.0 100.082314 1.769 100.087494 1.345 110.096329 4.151 120.080704 42.199001 120.089264 0.855 121.06469 53.217999 121.073105 0.648 138.091293 78.555 138.100403 1.633 139.075439 1.007 156.101608 0.929 258.928009 1.182 288.9375 1.385 298.923004 3.064 396.012756 0.927 END IONS BEGIN IONS TITLE=CCMSLIB00010132240 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132240 SCANS=2516 82.064919 0.833 95.048958 7.005 100.075523 79.161003 100.082474 1.354 100.086967 0.757 110.096161 0.839 120.080696 38.882 121.064697 28.257 138.091278 100.0 138.100677 1.984 156.101883 0.867 173.514923 0.659 298.92276 1.418 396.012817 6.323 414.023254 3.959 END IONS BEGIN IONS TITLE=CCMSLIB00010132241 PEPMASS=434.207 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=MCE-DRUG NAME=Belotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 INCHIAUX=LNHWXBUNXOXMRL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132241 SCANS=2517 57.033504 3.911 65.038551 4.564 70.064819 4.35 72.080444 8.556 77.038551 3.854 78.046371 1.847 91.054214 10.92 95.049118 3.156 100.075516 3.857 103.054131 2.005 107.085487 3.686 119.085434 31.851999 120.080803 1.808 120.088745 7.964 135.080536 4.006 149.713425 2.854 149.715759 13.419 149.718292 3.677 173.523071 6.684 173.526154 4.138 173.529266 5.557 181.076126 2.315 182.083954 19.985001 195.091705 2.35 217.08876 4.219 218.084106 9.184 218.096695 7.969 219.091995 21.285999 220.099899 11.192 231.092209 2.721 231.104599 2.236 232.099854 5.651 233.107803 36.233002 234.115448 35.827999 235.123291 2.608 245.107712 5.244 247.086899 16.099001 248.094528 5.651 260.094788 3.951 261.10257 26.513 262.110382 42.488998 263.118073 6.248 275.118774 1.775 286.110779 2.566 289.097534 2.895 290.105621 13.582 303.113281 3.377 304.121246 13.498 306.10022 2.848 317.129028 7.426 319.144501 40.280998 334.094971 7.741 363.134003 100.0 434.208801 36.452 END IONS BEGIN IONS TITLE=CCMSLIB00010132242 PEPMASS=434.207 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=MCE-DRUG NAME=Belotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 INCHIAUX=LNHWXBUNXOXMRL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132242 SCANS=2518 70.064819 5.632 72.080444 11.078 100.075516 4.994 107.085487 4.773 119.085236 19.232 120.088699 10.312 135.080536 5.187 173.52243 8.488 173.529266 7.195 182.08371 11.367 233.108353 6.309 234.115341 19.263 261.102753 14.139 262.110565 55.014999 263.118103 8.09 290.105804 17.586 304.121307 17.476999 317.129272 5.886 319.144775 34.348 363.134247 100.0 434.208801 47.199001 END IONS BEGIN IONS TITLE=CCMSLIB00010132243 PEPMASS=434.207 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=MCE-DRUG NAME=Belotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 INCHIAUX=LNHWXBUNXOXMRL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132243 SCANS=2519 70.064819 10.238 72.080521 20.136 100.075722 8.653 107.085487 8.676 119.085304 30.482 173.52919 12.611 182.08371 20.660999 233.108353 11.468 234.115341 35.014999 261.102753 25.700001 262.110565 100.0 263.118103 14.705 290.105804 31.965 304.121307 31.768 317.129272 10.698 319.144775 62.435001 363.134369 19.459 END IONS BEGIN IONS TITLE=CCMSLIB00010132244 PEPMASS=434.207 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=MCE-DRUG NAME=Belotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 INCHIAUX=LNHWXBUNXOXMRL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132244 SCANS=2520 72.080345 8.445 100.075317 4.994 119.085091 18.629999 120.088432 9.616 135.080536 5.187 173.529327 7.195 363.133942 100.0 434.208313 9.052 END IONS BEGIN IONS TITLE=CCMSLIB00010132245 PEPMASS=434.207 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=MCE-DRUG NAME=Belotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 INCHIAUX=LNHWXBUNXOXMRL-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132245 SCANS=2521 119.085327 40.625999 120.088951 21.783001 173.52243 17.931 363.134827 100.0 434.208893 99.705002 END IONS BEGIN IONS TITLE=CCMSLIB00010132246 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132246 SCANS=2522 41.038658 1.833 42.033916 1.154 43.017925 1.635 44.013184 0.867 50.015198 0.554 51.02298 2.069 53.03862 28.503 54.033875 7.177 55.017883 83.677002 55.054283 3.602 56.049522 5.91 58.05257 2.819 58.065136 0.831 59.060394 1.876 63.022945 2.697 65.038597 16.315001 66.046379 0.733 67.041656 15.842 67.054253 1.122 68.049461 7.51 70.065125 3.954 71.060379 0.551 74.01506 1.388 75.022934 1.234 76.030724 1.477 77.038567 4.623 78.033958 0.602 78.046394 2.491 79.054222 7.496 80.049477 3.059 81.069862 1.831 82.065125 37.428001 83.049141 2.213 84.044411 4.321 85.076019 24.083 89.038567 2.863 91.054237 39.841999 92.049492 0.611 93.057304 4.406 94.065132 1.502 95.049141 5.062 96.04438 46.716999 96.080757 1.213 97.076073 1.115 98.015068 0.911 98.060059 5.286 102.04641 3.877 103.05423 5.585 104.049484 4.404 105.03344 3.989 105.044754 0.965 105.057304 2.385 105.069901 6.758 106.065132 6.32 107.049019 1.102 108.04435 1.588 109.052238 1.14 109.064812 1.239 110.060051 28.004 112.075691 1.67 113.070946 33.061001 113.080162 1.14 115.054253 8.276 117.057297 2.624 117.069893 7.449 118.065025 0.57 120.080788 1.898 122.015038 0.828 122.060028 3.416 124.075706 1.153 125.070915 0.582 126.046471 2.278 127.054276 2.683 127.086594 6.756 128.062088 34.441002 129.069916 42.669998 130.065186 2.281 131.073029 1.083 131.085556 1.608 132.080872 4.352 133.064819 0.8 134.060135 2.858 134.096466 2.832 135.067978 0.724 138.0914 1.904 139.054352 0.819 141.069916 4.751 142.077667 0.9 143.073059 0.599 143.085526 1.844 144.080765 3.003 145.06485 1.847 146.096527 1.473 147.080582 1.231 148.07576 2.011 148.112076 0.409 149.703735 0.813 149.710739 1.514 149.713516 1.83 149.715485 2.804 149.718002 1.97 149.725021 1.035 149.732483 0.571 151.035431 0.739 152.062103 2.941 153.069946 5.023 154.065262 1.725 154.077759 3.145 155.060318 0.582 155.085587 28.673 156.080841 6.845 157.101288 4.006 160.11232 1.76 161.038666 0.648 162.046585 0.562 163.054352 3.3 164.06218 2.621 165.070007 19.466999 166.077805 2.525 167.073181 0.965 167.085739 10.549 168.081024 2.063 169.088776 2.259 169.10144 1.305 170.096619 6.445 171.104462 2.38 172.112579 1.228 173.517746 1.676 173.522324 2.324 173.525131 2.343 173.529617 1.797 178.077972 0.973 179.085709 0.735 180.018402 0.864 180.081161 0.793 181.101471 4.662 182.09671 3.278 183.104507 1.959 184.112305 63.479 184.117233 0.417 185.096115 1.127 191.085678 0.418 193.088806 0.631 196.112427 0.641 197.096375 2.193 198.091522 79.513 198.127762 4.805 199.111908 0.716 200.024521 1.893 201.03241 32.327999 202.12291 11.56 208.112259 2.025 209.096649 1.217 214.122513 1.2 221.038803 31.735001 225.138916 1.225 226.109924 0.789 226.122986 100.0 227.10733 0.676 241.044968 20.51 241.133667 0.372 243.134979 0.751 243.149521 83.737999 244.133575 19.336 260.152496 0.745 261.160004 57.959999 261.192291 1.298 501.196899 24.848 END IONS BEGIN IONS TITLE=CCMSLIB00010132247 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132247 SCANS=2523 53.038586 3.298 54.033924 2.856 55.01786 31.242001 70.065132 5.041 79.054207 4.243 80.049461 2.666 81.069794 2.471 82.065071 11.332 84.044441 6.743 85.076057 11.357 91.054192 21.48 95.049072 2.245 96.044365 22.195 96.08075 1.944 98.060089 8.473 105.033371 5.791 105.069916 10.833 106.065056 2.197 107.049019 1.766 108.044197 2.358 110.060013 38.959 113.070946 52.997002 113.080162 1.828 115.054245 3.41 117.069878 11.94 122.059875 2.304 127.086594 10.829 128.06218 3.846 129.069946 29.441999 131.085495 2.577 132.080902 6.977 134.096436 3.284 138.091324 3.052 141.069977 4.826 143.085297 2.359 144.080582 3.314 147.080582 1.974 148.075775 1.83 155.085556 10.993 156.080658 3.413 157.101349 6.309 165.068802 2.055 166.077545 2.502 167.08577 16.91 169.10173 2.087 170.096603 3.74 172.112717 1.969 173.517746 2.686 173.521378 3.646 173.529617 2.88 181.101547 7.473 182.096848 2.342 184.11232 30.561001 185.095978 1.807 197.097015 2.48 198.091614 81.814003 198.126984 5.326 201.03241 51.82 202.122955 18.530001 208.111877 2.333 209.097015 1.951 214.122192 1.923 221.038803 50.870998 226.123093 61.625999 241.044968 32.875999 243.149612 100.0 244.133606 30.996 261.160126 78.822998 261.192291 2.081 501.196899 39.831001 END IONS BEGIN IONS TITLE=CCMSLIB00010132248 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132248 SCANS=2524 53.038586 5.863 54.033924 5.077 55.01786 55.544998 70.065132 8.963 79.054207 7.544 80.049461 4.739 81.069794 4.392 82.065071 20.148001 84.044441 11.989 85.076004 20.191999 91.054176 38.189999 95.049072 3.991 96.04435 39.460999 96.08075 3.456 98.060066 15.064 105.033371 10.295 105.069916 19.259001 106.065056 3.906 107.049019 3.14 108.044197 4.191 110.06002 69.265999 113.070953 38.942001 115.054245 6.063 117.069878 21.228001 122.059875 4.097 127.086418 3.91 128.06218 6.839 129.069916 52.345001 131.085495 4.582 132.080887 12.404 134.096436 5.838 138.091324 5.425 141.069977 8.58 143.085297 4.194 144.080582 5.893 148.075775 3.253 155.085556 19.545 156.080658 6.068 157.101349 11.217 165.068802 3.654 166.077545 4.447 167.085724 30.063999 169.10173 3.711 170.096603 6.65 172.112717 3.5 173.517288 4.145 173.520966 5.629 181.101547 13.287 182.096848 4.163 184.112305 54.334 185.095978 3.213 197.097015 4.41 198.091599 100.0 198.126999 9.469 201.03241 92.132004 202.122955 16.236 208.111877 4.147 221.038803 90.444 226.122879 24.024 241.044937 58.451 243.15036 4.133 END IONS BEGIN IONS TITLE=CCMSLIB00010132249 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132249 SCANS=2525 85.076324 2.433 91.054314 2.511 96.044456 4.659 98.060112 6.419 110.059998 14.406 113.070953 52.997002 113.080162 1.828 117.06987 2.11 127.086632 10.829 129.070023 9.59 132.080948 2.82 147.080582 1.974 167.085938 4.813 173.521729 3.646 173.529617 2.88 181.101547 3.139 184.112366 8.904 198.091644 81.814003 198.126923 2.467 202.12294 18.530001 209.097015 1.951 214.122192 1.923 226.123169 61.625999 241.045013 28.698999 243.149658 100.0 244.133652 30.996 261.160126 78.822998 261.192291 2.081 501.196411 5.85 END IONS BEGIN IONS TITLE=CCMSLIB00010132250 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132250 SCANS=2526 110.059952 2.748 113.070915 25.523001 127.086594 3.046 173.518127 3.232 198.091568 26.052999 202.123093 3.808 226.123032 27.080999 241.044876 7.664 243.149551 100.0 244.133514 15.85 261.160095 93.902 501.19696 47.917 END IONS BEGIN IONS TITLE=CCMSLIB00010132251 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132251 SCANS=2527 53.038586 5.863 54.033924 5.077 55.017891 55.544998 70.065132 8.963 79.054207 7.544 80.049461 4.739 81.069794 4.392 82.065117 20.148001 84.044441 11.989 85.076042 20.191999 91.054214 38.189999 95.049072 3.991 96.044373 39.460999 96.08075 3.456 98.060066 15.064 105.033401 10.295 105.069923 19.259001 106.065056 3.906 107.049019 3.14 108.044197 4.191 110.060051 69.265999 113.070984 38.942001 115.054245 6.063 117.069893 21.228001 122.059875 4.097 127.086418 3.91 128.06218 6.839 129.069901 52.345001 131.085495 4.582 132.080887 12.404 134.096436 5.838 138.091324 5.425 141.070129 8.58 143.085297 4.194 144.080582 5.893 148.075775 3.253 155.085571 19.545 156.080811 6.068 157.101349 11.217 165.068802 3.654 166.077545 4.447 167.085709 30.063999 169.10173 3.711 170.096603 6.65 172.112717 3.5 173.520966 5.629 181.101547 13.287 182.096848 4.163 184.112289 54.334 185.095978 3.213 197.097015 4.41 198.091537 100.0 198.127289 9.469 201.032333 92.132004 202.122894 16.236 208.111877 4.147 221.038727 90.444 226.122681 24.024 241.044815 58.451 243.15036 4.133 END IONS BEGIN IONS TITLE=CCMSLIB00010132252 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132252 SCANS=2528 85.076324 2.433 91.054314 2.511 96.044456 4.659 98.060112 6.419 110.060112 14.406 113.071068 52.997002 113.080162 1.828 117.06987 2.11 127.086662 10.829 129.070114 9.59 132.080948 2.82 147.080582 1.974 167.086121 4.813 173.529617 2.88 181.101547 3.139 184.112549 8.904 198.091721 81.814003 198.126923 2.467 202.123062 18.530001 209.097015 1.951 214.122192 1.923 226.123215 61.625999 241.045044 28.698999 243.149689 100.0 244.133636 30.996 261.160156 78.822998 261.192291 2.081 501.196411 5.85 END IONS BEGIN IONS TITLE=CCMSLIB00010132253 PEPMASS=501.197 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=MCE-DRUG NAME=Rolapitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 INCHIAUX=FIVSJYGQAIEMOC-ZGNKEGEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132253 SCANS=2529 110.059952 2.748 113.070915 25.523001 127.086594 3.046 173.517639 3.232 198.091553 26.052999 202.123093 3.808 226.122986 27.080999 241.044876 7.664 243.14949 100.0 244.133514 15.85 261.160034 93.902 501.196686 47.917 END IONS BEGIN IONS TITLE=CCMSLIB00010132254 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132254 SCANS=2530 41.020355 0.054 41.038643 0.139 42.033882 1.257 43.029118 0.101 44.049522 0.153 50.015152 0.52 51.022961 16.863001 51.025196 0.061 52.018188 0.093 53.013462 0.049 53.038609 3.524 54.03384 0.172 55.017845 0.181 55.029106 0.077 56.049492 0.667 63.022926 0.145 65.038551 2.089 66.033768 0.133 66.046364 0.453 67.02906 0.046 67.041641 0.051 67.054192 0.464 68.049431 1.56 69.008255 0.051 69.044678 1.827 70.028687 0.047 77.038544 8.577 77.040588 0.14 78.033844 0.065 78.046387 0.536 79.017792 0.327 79.054184 14.769 79.056259 0.216 80.049454 0.074 81.033432 0.244 82.065109 0.06 84.055573 0.092 86.071251 0.239 89.038521 0.208 90.046364 0.05 91.054115 3.007 92.049469 0.097 93.04467 0.115 93.057243 0.115 94.065079 1.25 95.045486 0.105 95.04911 21.469999 95.051895 0.266 95.054695 0.049 95.060318 0.208 96.044334 0.609 96.055588 0.084 98.071236 0.668 102.046387 0.165 103.054184 8.315 104.062035 0.195 105.044724 3.437 105.059807 0.063 105.064468 0.244 105.069809 100.0 105.073608 1.02 105.077034 0.766 105.082405 0.589 105.086075 0.448 105.090874 0.205 109.075958 0.413 110.071205 0.102 111.055161 0.071 112.050499 0.145 115.054283 0.068 119.060326 0.127 120.080727 0.842 121.039604 0.15 121.075974 0.053 122.060013 1.583 129.069901 0.214 136.086899 4.449 139.05423 0.157 141.069885 0.048 142.077789 0.256 147.055252 0.059 149.713409 0.077 149.715668 0.274 153.069885 0.296 154.077789 0.054 155.085556 1.118 157.101166 0.099 164.062286 0.044 164.07132 0.067 164.0737 0.138 164.081879 25.641001 164.090042 0.167 165.069855 0.098 166.065125 0.101 167.073074 0.215 173.520889 0.123 173.524109 0.154 173.527054 0.144 173.531906 0.099 183.080719 0.308 238.097641 0.087 240.149979 0.339 252.113281 0.076 268.076691 0.267 268.091553 0.221 268.144531 42.469002 268.211914 0.272 281.140198 0.576 283.155792 0.407 387.217682 2.81 END IONS BEGIN IONS TITLE=CCMSLIB00010132255 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132255 SCANS=2531 77.03846 0.522 79.053963 2.637 91.053993 6.069 95.04892 1.002 103.054001 1.671 105.069672 100.0 105.076889 1.546 105.082512 1.189 105.085953 0.903 105.090874 0.413 120.080727 1.699 122.059959 0.208 136.086868 0.439 155.085541 0.921 164.081879 28.093 173.519943 0.248 173.527313 0.292 173.531906 0.2 183.080978 0.308 240.150146 0.558 268.076691 0.539 268.091553 0.446 268.144501 85.711998 268.211914 0.55 281.140198 1.163 283.155792 0.821 387.217682 5.67 END IONS BEGIN IONS TITLE=CCMSLIB00010132256 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132256 SCANS=2532 77.03846 0.522 79.053963 2.637 91.053947 6.069 95.04892 1.002 103.054001 1.671 105.069626 100.0 105.076889 1.546 105.082512 1.189 105.085953 0.903 105.090874 0.413 120.080994 0.218 122.059959 0.208 136.086868 0.439 155.085541 0.921 164.081879 28.093 173.527313 0.292 183.080978 0.308 240.150269 0.558 268.145325 2.739 END IONS BEGIN IONS TITLE=CCMSLIB00010132257 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132257 SCANS=2533 91.054237 1.385 105.069901 20.195 120.080849 1.982 164.081894 11.531 173.519943 0.289 173.531906 0.233 240.149857 0.276 268.076691 0.629 268.091553 0.52 268.144592 100.0 268.212524 0.642 281.14032 1.357 283.155884 0.957 387.217804 0.938 END IONS BEGIN IONS TITLE=CCMSLIB00010132258 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132258 SCANS=2534 105.069946 2.838 120.080437 1.85 164.081772 1.68 173.527298 0.529 268.144318 100.0 268.210999 0.709 281.139771 0.738 283.15564 0.744 387.217682 11.234 END IONS BEGIN IONS TITLE=CCMSLIB00010132259 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132259 SCANS=2535 77.03846 0.522 79.053947 2.637 91.053947 6.069 95.04892 1.002 103.054001 1.671 105.069618 100.0 105.076889 1.546 105.082512 1.189 105.085953 0.903 105.090874 0.413 120.080994 0.218 122.059959 0.208 136.086868 0.439 155.085541 0.921 164.081879 28.093 183.080978 0.308 240.150269 0.558 268.145325 2.739 END IONS BEGIN IONS TITLE=CCMSLIB00010132260 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132260 SCANS=2536 91.054237 1.385 105.069923 20.195 120.080849 1.982 164.081924 11.531 173.531906 0.233 240.149857 0.276 268.076691 0.629 268.091553 0.52 268.144592 100.0 268.212524 0.642 281.14032 1.357 283.155884 0.957 387.217804 0.938 END IONS BEGIN IONS TITLE=CCMSLIB00010132261 PEPMASS=387.218 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=MCE-DRUG NAME=1616632-77-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132261 SCANS=2537 105.069946 2.838 120.080437 1.85 164.081772 1.68 268.144287 100.0 268.210999 0.709 281.139771 0.738 283.15564 0.744 387.217682 11.234 END IONS BEGIN IONS TITLE=CCMSLIB00010132262 PEPMASS=458.194 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=MCE-DRUG NAME=Etrasimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1 INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 INCHIAUX=MVGWUTBTXDYMND-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132262 SCANS=2538 55.054234 0.563 57.013523 3.551 59.02916 1.044 63.022923 1.589 67.054184 2.025 69.069839 0.742 75.022942 0.467 77.002151 1.255 81.069824 0.531 83.029121 9.678 89.038551 5.206 90.046387 2.607 93.013512 0.489 98.015121 0.36 99.022903 5.157 108.03698 0.224 108.044365 0.984 109.044792 46.362 109.047066 0.349 109.049179 0.404 113.019852 0.331 115.054245 0.53 116.062019 0.96 117.069809 0.331 119.029144 2.324 133.026016 0.402 133.04483 0.342 137.039749 0.755 138.027634 0.514 139.035431 3.59 141.025879 0.703 141.051086 0.314 143.073029 3.215 144.080795 22.400999 145.052063 1.159 146.059891 0.916 147.035309 3.368 149.713577 0.698 149.715683 2.022 156.080811 0.507 157.088669 0.472 158.034042 0.224 158.096405 0.739 159.010818 0.754 159.031464 0.213 159.034744 0.608 159.041672 100.0 159.0495 0.652 159.057022 0.505 163.055252 0.215 164.043304 1.154 165.051086 0.712 165.070145 0.398 167.085953 0.524 170.060272 1.427 171.063568 0.274 171.0681 10.139 172.075912 5.331 173.051117 0.338 173.057159 0.252 173.521545 0.367 173.523941 0.906 173.5271 0.784 173.531052 0.681 184.075729 0.572 185.057495 7.253 185.08374 0.315 188.070969 0.747 202.086197 0.785 203.094284 9.516 212.070953 0.294 227.104446 26.997 230.081436 2.712 231.088943 3.324 344.162231 0.271 370.178131 0.635 396.178589 0.46 398.172516 4.002 412.189056 0.224 430.198608 4.183 458.193756 11.28 END IONS BEGIN IONS TITLE=CCMSLIB00010132263 PEPMASS=458.194 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=MCE-DRUG NAME=Etrasimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1 INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 INCHIAUX=MVGWUTBTXDYMND-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132263 SCANS=2539 55.054184 0.563 67.054131 2.025 81.069801 0.531 108.044342 0.984 109.04467 1.212 143.073029 3.215 144.080856 8.699 145.052063 1.159 146.059891 0.916 159.010818 0.754 159.041733 100.0 159.057022 0.505 167.085953 0.524 170.060471 1.157 171.0681 10.139 172.07605 5.331 173.52359 0.848 173.527634 0.784 173.531052 0.681 184.075806 0.572 185.057526 7.253 188.071091 0.747 202.085907 0.715 203.094254 3.266 227.104416 26.997 230.081375 2.67 231.088745 3.324 396.178589 0.46 398.172363 3.44 430.198425 4.183 458.193756 11.28 END IONS BEGIN IONS TITLE=CCMSLIB00010132264 PEPMASS=458.194 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=MCE-DRUG NAME=Etrasimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1 INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 INCHIAUX=MVGWUTBTXDYMND-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132264 SCANS=2540 55.054184 0.563 67.054085 2.025 108.044342 0.984 109.04467 1.212 143.073029 3.215 144.080872 8.699 145.052063 1.159 146.059891 0.916 159.010818 0.754 159.041779 100.0 167.085953 0.524 170.060471 1.157 171.0681 10.139 172.07605 5.331 173.52359 0.848 184.075806 0.572 185.057617 7.253 188.071091 0.747 203.094543 2.071 227.105118 1.913 END IONS BEGIN IONS TITLE=CCMSLIB00010132265 PEPMASS=458.194 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=MCE-DRUG NAME=Etrasimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1 INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 INCHIAUX=MVGWUTBTXDYMND-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132265 SCANS=2541 67.054253 2.96 81.069801 1.967 144.080627 1.879 159.04155 91.549004 159.057022 1.872 172.076019 2.233 173.527634 2.903 185.057251 8.762 202.085907 2.65 203.09407 12.099 227.104324 100.0 230.081375 9.888 231.08876 12.314 398.172028 12.743 430.198059 15.495 458.193481 7.28 END IONS BEGIN IONS TITLE=CCMSLIB00010132266 PEPMASS=458.194 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=MCE-DRUG NAME=Etrasimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1 INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 INCHIAUX=MVGWUTBTXDYMND-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132266 SCANS=2542 159.041733 29.132 173.531052 6.038 227.104538 88.509003 230.081375 13.459 231.088699 11.332 396.178589 4.082 398.173035 16.167999 430.199097 20.739 458.193787 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132267 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132267 SCANS=2543 41.038658 1.21 42.033939 0.165 43.017925 0.282 44.979332 0.625 45.987106 1.156 46.994957 2.457 50.015179 0.487 51.02298 14.188 53.002205 0.127 53.038616 3.932 55.017879 4.986 55.934372 2.831 56.942245 0.979 58.06509 2.468 61.010586 1.765 62.015087 0.441 62.018414 12.127 63.022934 3.003 65.038574 59.126999 65.040581 0.617 66.046371 0.19 69.950035 0.277 71.929222 0.733 72.93705 1.128 74.952766 0.264 75.022896 0.189 77.038567 10.295 78.046394 0.344 79.017838 0.21 79.021149 0.692 79.054192 5.816 81.03347 0.75 81.069862 1.24 85.944916 0.143 87.906471 0.333 88.914299 0.469 89.038544 0.311 89.939865 0.242 90.046448 0.137 90.947563 1.624 91.054207 100.0 91.056839 1.062 91.060196 0.283 94.041313 0.49 95.049126 25.868 101.922112 0.557 102.929916 0.383 103.901398 0.367 105.044716 3.466 106.924911 0.361 107.044807 0.286 107.049118 79.947998 107.052933 0.811 107.056366 0.934 107.06604 0.541 108.958794 0.275 109.064789 2.389 110.036278 0.223 118.924789 0.908 118.942726 0.123 119.049156 29.645 119.053795 0.248 119.932686 0.518 120.940491 0.277 124.935493 0.487 133.91188 0.129 133.948395 1.2 134.919968 0.389 134.956085 1.9 135.96405 0.561 136.93541 0.275 137.053589 0.373 137.059753 66.977997 137.065994 0.565 137.069839 0.304 137.08432 0.3 149.096191 1.477 149.711365 0.123 149.714325 0.368 149.716843 0.415 150.951172 1.764 151.95903 1.281 152.966827 0.305 154.086365 3.439 161.94342 3.608 161.958435 0.256 165.091141 0.148 166.122864 7.063 173.521851 0.4 173.52446 0.308 173.526917 0.322 178.946945 0.374 179.954025 1.297 223.944138 10.954 241.953659 0.3 302.175659 24.763 END IONS BEGIN IONS TITLE=CCMSLIB00010132268 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132268 SCANS=2544 44.979301 1.284 45.987106 2.376 46.994957 5.051 55.934265 4.029 58.06509 5.074 61.010555 3.628 62.018414 24.93 65.03846 1.274 71.929161 1.507 72.936958 2.319 79.021149 1.422 79.05397 1.922 81.069733 0.918 90.947548 3.339 91.054047 45.330002 91.061096 0.582 95.049011 1.78 106.924911 0.742 107.049057 98.718002 107.056366 1.92 107.06604 1.112 108.958794 0.566 109.064644 2.137 118.924789 1.866 119.049049 20.708 119.932648 1.066 120.940529 0.568 124.935493 1.001 133.948395 2.467 134.919968 0.799 134.956085 3.906 135.96405 1.154 136.93541 0.565 137.059753 100.0 137.069839 0.625 137.08432 0.618 149.096237 3.037 150.951172 3.627 151.95903 2.634 152.966827 0.627 154.086365 7.071 161.94342 7.417 161.958435 0.526 166.122894 14.52 173.521591 0.822 173.526917 0.663 178.946945 0.769 179.954025 2.666 223.944138 22.518 241.953659 0.617 302.175659 50.907001 END IONS BEGIN IONS TITLE=CCMSLIB00010132269 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132269 SCANS=2545 44.979275 1.301 45.987099 2.406 46.994923 5.117 55.934265 4.082 58.065006 3.547 61.01049 3.675 62.018322 14.862 65.03846 1.291 71.929138 1.475 72.936958 2.349 79.021149 1.441 79.05397 1.947 81.069733 0.93 90.94754 3.382 91.054039 45.918999 91.061096 0.589 95.049011 1.804 106.924911 0.752 107.048988 100.0 107.056534 1.945 107.06604 1.126 108.958794 0.573 109.064644 2.165 118.924789 1.89 119.049026 20.976999 120.940529 0.576 124.935493 1.014 133.94809 0.558 134.956085 3.956 136.93541 0.572 137.059692 37.402 137.069839 0.633 150.951172 3.674 152.966827 0.635 173.520813 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010132270 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132270 SCANS=2546 44.979366 0.575 45.987122 0.792 46.99498 1.875 55.934261 0.808 58.06509 5.074 61.010674 1.311 62.018379 24.93 71.929184 1.507 72.936958 0.776 90.947586 1.084 91.054138 2.994 107.049088 65.343002 107.056046 0.989 119.049187 3.022 119.932556 1.066 133.948303 2.467 134.919998 0.799 135.964035 1.154 137.059738 100.0 137.08432 0.618 149.096207 2.723 151.958954 2.634 154.086334 6.567 161.943375 3.973 166.122864 9.551 173.522629 0.626 173.526917 0.663 178.946732 0.769 179.953918 1.163 223.944199 3.806 302.175873 9.36 END IONS BEGIN IONS TITLE=CCMSLIB00010132271 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132271 SCANS=2547 46.995121 1.624 58.065193 5.455 61.010712 1.072 62.018543 32.063 107.049217 44.282001 119.9328 1.26 133.948654 3.094 134.919937 1.416 135.964096 1.686 137.059845 90.221001 149.096268 5.966 151.959137 3.581 154.086395 13.889 161.943436 14.569 161.958435 1.034 166.122925 28.523001 178.947235 1.092 179.954071 5.237 223.944122 44.233002 241.953659 1.213 302.175598 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132272 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132272 SCANS=2548 45.987061 0.919 46.994923 2.573 55.934258 2.162 58.064983 3.547 61.010456 2.03 62.018307 6.719 65.038445 1.291 71.929054 0.684 72.936951 1.188 79.021164 0.599 79.05397 1.947 81.069702 0.93 90.947586 0.934 91.054024 45.918999 95.04908 1.695 107.048973 100.0 107.056587 1.945 107.06604 1.126 109.06459 2.165 118.924751 1.242 119.049004 20.976999 134.956024 2.29 137.059662 37.402 137.069839 0.633 150.951187 1.572 173.520813 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010132273 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132273 SCANS=2549 46.995102 1.305 58.06517 5.074 61.010899 0.592 62.018482 12.924 71.92923 0.972 91.054199 2.994 107.049149 65.343002 107.055832 0.989 119.049286 3.022 119.932808 0.687 133.948471 1.495 135.963959 0.878 137.059769 100.0 137.08432 0.618 149.096268 2.723 151.959076 1.28 154.086319 6.567 161.943359 2.397 166.122833 9.551 173.522629 0.626 178.946716 0.719 223.943909 2.342 302.175598 9.36 END IONS BEGIN IONS TITLE=CCMSLIB00010132274 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=MCE-DRUG NAME=dobutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010132274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132274 SCANS=2550 58.065178 5.455 62.018528 13.098 107.049194 44.282001 137.059814 90.221001 149.096268 5.966 151.959076 1.06 154.086365 13.889 161.943329 5.41 166.122849 28.523001 179.953964 2.656 223.944031 21.219 302.175507 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132275 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132275 SCANS=2551 40.76366 0.234 41.038528 0.518 41.267605 0.24 43.054279 0.599 44.049469 1.337 50.015179 0.752 51.022995 0.931 53.038658 0.244 56.049343 0.99 58.065006 1.721 61.007366 0.249 61.010529 8.673 62.015137 1.028 63.022949 11.833 65.038597 4.371 70.06498 0.846 72.080582 9.387 74.015114 2.419 75.022949 1.406 76.030769 1.966 77.038605 3.437 78.046425 1.904 86.015114 1.825 87.022942 9.854 88.018166 0.599 88.030762 1.855 89.038582 13.959 90.033867 0.261 90.046463 0.244 91.054237 2.685 95.049156 3.82 98.015137 3.499 98.096252 2.807 99.022949 1.882 100.030777 1.048 100.111961 1.88 101.03862 0.403 102.046425 3.953 103.054237 0.43 105.044769 0.538 110.015152 3.371 111.022957 7.457 112.0308 0.437 112.111938 2.887 113.038597 13.885 113.041084 0.261 114.033897 0.965 114.04644 2.048 115.051971 0.244 115.054245 7.536 116.049393 0.308 116.06208 0.304 117.069893 3.068 119.049187 0.514 122.015129 2.1 123.022942 1.308 124.030823 0.602 124.112144 0.667 125.038628 0.812 126.046425 7.254 127.05426 7.281 128.062042 0.826 129.044754 0.388 129.069809 0.758 130.065109 2.964 132.057037 0.384 134.015167 0.765 135.02298 1.736 136.030838 0.518 137.038635 3.444 138.033875 0.234 138.046494 1.639 139.048035 0.335 139.054276 63.299999 139.056732 0.567 139.059845 0.46 140.049545 12.383 140.062103 27.485001 141.057312 0.402 141.069931 7.482 143.073013 0.473 143.085602 0.972 144.08078 1.109 145.064835 14.546 146.015274 0.265 149.038651 1.645 149.706039 0.481 149.713837 0.762 149.71611 0.974 149.718628 0.232 149.720352 0.599 149.728668 0.391 150.046478 18.097 151.054306 6.95 152.054901 0.445 152.062073 71.091003 152.065262 0.473 152.069351 0.583 153.057343 0.616 153.062637 0.355 153.069901 60.32 153.073669 0.278 154.065155 43.313 154.077515 0.316 155.06041 6.32 155.072952 4.381 155.085678 0.238 156.080872 1.922 158.015045 0.251 159.080536 0.349 161.038681 16.243999 162.046509 14.081 163.046249 0.501 163.050095 0.257 163.054306 94.883003 163.062317 0.674 164.049591 1.954 164.062134 33.247002 164.066422 0.237 165.057373 0.34 165.061859 0.646 165.070007 80.366997 165.07428 0.262 165.078293 0.52 165.080643 0.241 166.065262 16.995001 166.077835 4.371 167.06456 0.385 167.073074 52.306999 167.081512 0.363 167.085678 2.814 168.057114 1.316 168.068237 0.226 168.080933 15.573 169.064941 5.508 169.076157 0.746 169.088913 1.41 170.060303 0.241 170.096603 3.97 171.080658 0.293 172.115753 0.801 173.524048 0.676 173.52597 0.544 173.52774 0.472 174.046616 1.619 175.054459 0.754 176.06221 3.38 177.05748 0.474 177.070038 1.961 178.065308 1.882 178.070572 0.231 178.077866 14.545 179.060608 0.986 179.073166 2.642 179.085693 23.997999 180.07193 0.253 180.080902 67.325996 180.090179 0.242 180.093307 0.84 181.076096 0.648 181.088608 8.738 181.101349 9.116 182.096603 3.41 183.091599 0.783 183.105377 0.978 184.112442 0.525 185.038773 0.466 186.046631 0.69 187.054382 1.751 188.049698 1.421 188.06221 1.548 189.057434 1.212 189.070007 7.084 190.065247 7.655 190.077805 1.271 191.06279 0.25 191.073074 34.568001 191.085709 1.315 192.07048 0.404 192.075638 0.273 192.080887 60.77 192.089127 0.261 192.091415 0.35 192.093613 0.444 193.077286 0.643 193.080475 0.445 193.088715 86.336998 193.101349 1.263 194.083527 0.285 194.096542 16.309999 195.091782 0.313 195.104294 1.349 196.112198 5.636 198.127853 2.766 201.057434 0.336 203.073135 0.64 204.08107 0.376 205.088837 0.285 206.096634 2.961 207.104492 2.323 208.100403 0.422 208.112274 100.0 208.124039 0.656 209.10762 0.714 210.128021 4.996 212.130737 0.988 224.130814 0.598 225.138992 1.005 239.154907 0.5 244.115524 0.469 246.131485 0.467 256.115753 0.534 258.131836 0.622 267.185913 2.185 272.134308 0.46 315.188965 99.128998 END IONS BEGIN IONS TITLE=CCMSLIB00010132276 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132276 SCANS=2552 41.038528 0.523 43.054279 0.605 44.049469 1.349 56.049343 0.999 58.065006 1.736 61.010529 8.749 70.06498 0.853 72.080582 9.469 98.096252 2.832 100.111961 1.896 112.111938 2.912 124.112144 0.673 129.069809 0.765 130.065094 2.99 143.085602 0.981 144.08078 1.119 153.069717 2.015 154.065063 14.178 155.072922 4.42 156.080887 1.939 165.070053 2.596 166.07782 2.086 167.073059 14.024 167.08577 0.525 168.080917 5.624 169.088913 1.422 170.096603 4.005 172.115753 0.808 173.52774 0.476 179.085739 4.678 180.080978 11.62 181.088165 2.413 181.101913 1.998 182.096619 3.44 183.091431 0.79 183.105377 0.987 184.112442 0.53 191.085678 0.821 192.080856 5.083 193.088882 12.195 194.096573 2.378 195.104294 1.361 196.112213 5.686 198.127869 2.79 206.096481 1.434 207.104462 1.1 208.112289 42.717999 210.128021 5.04 212.130737 0.997 224.130814 0.603 225.138992 1.014 239.154907 0.505 244.115524 0.473 246.131485 0.471 256.115753 0.538 258.131836 0.628 267.185913 2.205 272.134308 0.464 315.188965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132277 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132277 SCANS=2553 41.038528 3.687 43.054279 4.265 44.049442 9.516 56.049343 7.047 58.064991 12.244 61.010517 61.709 70.064926 6.019 72.080574 52.653999 98.096237 19.975 100.111961 13.376 112.111923 19.92 124.112144 4.744 129.069809 5.396 130.06517 20.906 143.085602 6.919 144.080795 7.891 153.069717 14.215 154.065109 100.0 155.072952 31.174 156.080978 13.676 165.069977 18.309999 166.07782 14.713 167.073105 98.918999 167.08577 3.701 168.080963 39.669998 169.088959 10.033 170.096771 25.444 179.085724 32.997002 180.081039 81.959 181.088226 17.017 181.102081 14.091 182.096725 21.134001 183.091431 5.573 183.10553 6.961 184.113297 3.736 191.085983 5.79 192.080963 35.855 193.088943 86.016998 194.096558 16.773001 195.104416 9.052 196.112381 15.799 198.12793 11.019 206.096741 10.116 207.104691 7.004 208.112595 86.686996 210.127914 9.286 225.139114 6.174 END IONS BEGIN IONS TITLE=CCMSLIB00010132278 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132278 SCANS=2554 72.080338 0.57 173.52774 0.476 208.111954 6.438 210.128448 0.546 267.185547 1.101 315.188934 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132279 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132279 SCANS=2555 44.049511 2.12 58.065048 1.421 61.010555 10.135 70.065086 1.05 72.080605 22.166 98.096283 4.83 100.111961 3.135 112.111961 6.817 130.065018 6.999 144.08075 1.865 154.065002 24.063 155.072891 5.744 156.080765 3.247 165.070267 2.052 167.072998 21.148001 168.080856 8.644 169.088837 1.52 170.096436 9.376 172.115753 1.891 179.085739 6.731 180.080872 20.979 181.087982 2.424 181.101715 3.968 182.096512 8.053 183.105133 1.429 184.111465 1.088 191.085312 1.666 192.080338 2.606 193.088806 20.82 194.096588 5.204 195.104172 3.186 196.112152 13.31 198.127838 6.531 206.096191 2.94 207.104248 2.575 208.112259 100.0 210.127991 11.798 212.130737 2.334 224.130814 1.411 225.138885 2.374 239.154907 1.181 244.115524 1.106 246.131485 1.102 256.115753 1.26 258.131836 1.469 267.186096 5.161 272.134308 1.087 315.189392 18.02 END IONS BEGIN IONS TITLE=CCMSLIB00010132280 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132280 SCANS=2556 41.038528 3.687 43.054279 4.265 44.049442 9.516 56.049343 7.047 58.06496 12.244 61.010517 61.709 70.064926 6.019 72.080574 52.653999 98.096252 19.975 100.111938 13.376 112.111946 19.92 124.112144 4.744 129.069809 5.396 130.065216 20.906 143.085602 6.919 144.080795 7.891 153.069824 14.215 154.065109 100.0 155.072983 31.174 156.080948 13.676 165.070053 18.309999 166.077866 14.713 167.07312 98.918999 167.08577 3.701 168.080902 39.669998 169.088959 10.033 170.096695 25.444 179.08577 32.997002 180.08107 81.959 181.088272 17.017 181.102081 14.091 182.09671 21.134001 183.091431 5.573 183.10553 6.961 184.113297 3.736 191.085983 5.79 192.080933 35.855 193.088928 86.016998 194.096649 16.773001 195.104416 9.052 196.112518 15.799 198.128113 11.019 206.096741 10.116 207.104691 7.004 208.112579 86.686996 210.127914 9.286 225.139114 6.174 END IONS BEGIN IONS TITLE=CCMSLIB00010132281 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132281 SCANS=2557 72.080338 0.57 173.52774 0.476 208.111908 6.438 210.128448 0.546 267.185547 1.101 315.188934 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132282 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pergolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132282 SCANS=2558 44.049511 2.12 58.065048 1.421 61.010582 10.135 70.065086 1.05 72.080643 22.166 98.096283 4.83 100.111961 3.135 112.111961 6.817 130.065109 6.999 144.08075 1.865 154.065002 24.063 155.072906 5.744 156.080765 3.247 165.070267 2.052 167.072968 21.148001 168.080841 8.644 169.088837 1.52 170.09639 9.376 172.115753 1.891 179.08577 6.731 180.080841 20.979 181.087982 2.424 181.101715 3.968 182.096527 8.053 183.105133 1.429 184.111465 1.088 191.085312 1.666 192.080338 2.606 193.088745 20.82 194.09668 5.204 195.104172 3.186 196.112076 13.31 198.127762 6.531 206.096191 2.94 207.104248 2.575 208.112183 100.0 210.12793 11.798 212.130737 2.334 224.130814 1.411 225.138885 2.374 239.154907 1.181 244.115524 1.106 246.131485 1.102 256.115753 1.26 258.131836 1.469 267.185883 5.161 272.134308 1.087 315.189209 18.02 END IONS BEGIN IONS TITLE=CCMSLIB00010132283 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132283 SCANS=2559 41.038647 0.589 41.516251 0.064 41.768333 0.254 42.033882 0.317 42.529499 0.056 43.017883 3.417 43.054337 0.056 45.033539 3.626 50.509964 0.204 51.022945 0.079 52.01825 0.073 53.038643 0.174 54.033905 0.053 55.054237 2.62 56.04945 0.836 57.057343 0.134 61.007301 0.09 62.015118 0.298 63.022934 3.761 64.018166 0.11 65.038582 1.447 67.054169 0.175 68.049454 1.122 69.033493 0.174 69.057297 0.137 69.06987 0.459 70.065025 0.454 75.022949 0.116 77.038559 0.143 78.033829 0.114 79.054222 0.071 80.049408 0.061 81.057297 0.053 81.069939 0.059 82.065063 0.28 83.072929 0.09 84.044418 0.209 84.080711 3.255 85.028458 0.107 86.015099 0.357 86.096329 0.24 87.022919 1.976 87.043961 7.122 87.046448 0.113 87.050522 0.131 88.018173 0.391 88.030746 0.201 89.038567 3.898 89.040985 0.053 90.033821 0.255 90.04641 0.177 91.054192 0.105 94.065109 0.395 95.049133 0.207 96.044418 0.169 96.08078 1.861 98.015099 0.085 98.059967 0.573 99.022888 0.152 100.075668 0.098 109.088577 0.065 110.09642 0.171 111.022957 0.185 111.104256 0.27 112.018188 0.058 113.038582 4.753 113.041061 0.062 114.033844 0.811 114.046448 0.581 115.054268 1.426 116.049522 0.386 116.062119 0.115 116.070595 0.17 117.057327 0.371 122.096443 0.104 124.112106 7.104 124.114395 0.09 126.046463 0.085 127.041687 0.067 127.054283 0.072 128.049515 0.518 132.044556 0.055 132.057007 0.162 137.038666 0.274 138.046524 0.534 139.048035 0.081 139.054291 15.563 139.056686 0.25 139.060684 0.111 140.043045 0.075 140.049561 10.738 140.052109 0.145 140.055801 0.07 140.062103 4.716 141.057358 0.422 141.069901 0.172 142.086288 0.087 145.064835 0.07 146.060089 0.131 149.713882 0.164 149.716309 0.187 164.049713 0.245 165.057541 0.379 166.057449 0.23 166.065308 31.028999 166.072678 0.191 166.07605 0.084 167.045349 0.051 167.055298 0.064 167.057693 0.097 167.059952 0.135 167.062271 0.26 167.065033 0.639 167.066635 0.111 167.07309 100.0 167.081284 0.668 167.083893 0.299 167.086243 0.74 167.090393 0.121 167.093384 0.053 167.098724 0.371 167.106064 0.322 167.116089 0.171 168.076508 0.058 168.101959 0.347 170.109116 0.152 170.117722 21.045 170.126221 0.145 173.519958 0.132 173.52269 0.161 173.525528 0.186 186.112656 1.701 201.034302 0.631 201.997635 0.275 202.021439 0.096 202.027695 0.237 202.030762 0.569 202.033356 0.64 202.042053 92.137001 202.053238 0.577 202.056458 0.218 202.059525 0.149 202.06575 0.086 202.076202 0.202 202.086792 0.321 202.099396 0.127 389.163269 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010132284 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132284 SCANS=2560 42.033768 0.226 43.017761 2.418 45.033394 1.29 55.0541 1.368 56.049335 1.63 67.053986 0.231 68.049263 0.255 70.064896 0.82 82.064819 0.277 84.080612 4.374 86.096191 0.302 87.043823 11.164 87.050522 0.27 98.059891 1.187 116.07058 0.253 124.111977 4.91 166.065262 0.292 167.072998 100.0 167.086212 1.533 167.090393 0.25 167.098724 0.768 167.106064 0.667 167.116089 0.355 168.101761 0.245 170.117752 30.204 173.519958 0.274 173.526428 0.385 186.112747 2.678 201.997635 0.57 202.042084 92.146004 202.076202 0.419 202.086792 0.666 202.099396 0.264 389.163269 4.599 END IONS BEGIN IONS TITLE=CCMSLIB00010132285 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132285 SCANS=2561 42.033768 0.226 43.017761 2.418 45.033394 1.29 55.0541 1.368 56.049335 1.63 67.053986 0.231 68.049263 0.255 70.064896 0.82 82.064819 0.277 84.080536 4.374 86.096191 0.302 87.043793 11.164 87.050522 0.27 98.059891 1.187 116.07058 0.253 124.111931 4.91 166.065262 0.292 167.072968 100.0 167.086212 1.533 167.098724 0.768 167.106064 0.667 167.116089 0.355 168.101761 0.245 170.117615 4.166 173.526428 0.385 202.042007 17.424999 END IONS BEGIN IONS TITLE=CCMSLIB00010132286 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132286 SCANS=2562 84.080765 2.19 87.044037 1.802 124.112175 1.234 167.073181 15.737 167.090393 0.271 170.117752 32.778 173.519958 0.298 186.112762 2.013 201.997757 0.618 202.042068 100.0 202.076202 0.455 202.086792 0.722 202.099396 0.286 389.162262 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010132287 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132287 SCANS=2563 84.080711 0.432 167.073318 4.403 170.117798 31.959 186.112747 4.073 201.997482 0.724 202.042114 100.0 389.16333 6.997 END IONS BEGIN IONS TITLE=CCMSLIB00010132288 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132288 SCANS=2564 42.033901 0.228 44.017876 0.148 44.020294 0.091 45.033566 0.307 47.266811 0.238 50.015148 0.107 51.022987 0.259 52.018211 0.06 53.00222 0.173 53.038616 0.051 54.010044 0.139 55.017879 0.728 61.00729 0.159 62.015114 1.07 63.010357 0.084 63.022934 16.833 63.025486 0.076 64.018181 16.549999 64.020889 0.065 65.038589 0.083 70.028763 0.953 74.015038 0.052 75.022926 0.372 76.018181 0.142 77.038635 0.073 80.049438 0.586 81.033501 5.419 81.035606 0.068 81.057281 0.081 84.08075 0.145 88.018204 0.069 89.026176 0.079 89.038605 0.133 90.027649 0.1 90.029587 0.242 90.033821 87.734001 90.036385 1.08 90.039375 0.189 90.042557 0.063 90.045708 0.072 91.054237 0.057 92.049538 0.171 93.03347 0.104 94.065155 0.045 95.049103 0.079 102.033859 0.255 103.054138 0.099 104.025642 0.111 108.044418 0.911 109.0448 0.431 113.039696 0.124 115.05426 0.07 116.049522 0.779 117.044769 1.759 118.02877 1.189 120.036995 0.078 120.044464 0.226 123.023994 0.93 123.035194 0.156 123.060402 0.164 124.055664 0.048 126.046402 0.055 130.040039 0.232 131.060425 0.047 133.044708 0.104 134.060196 0.042 135.055405 0.296 135.06044 0.091 141.069901 0.056 144.04451 0.501 145.015656 0.04 145.039749 3.82 146.010635 0.123 146.01442 0.195 146.017105 0.549 146.019974 0.06 146.023666 100.0 146.02626 1.215 146.030273 0.748 146.034576 0.702 146.038162 0.071 146.040512 0.05 146.052261 0.62 146.058945 0.131 147.027145 0.052 147.060425 0.116 149.713577 0.063 149.71611 0.187 149.718277 0.166 150.046524 0.065 152.062149 0.16 153.069794 0.066 159.060333 0.047 161.076126 0.338 162.071426 0.057 163.050385 0.128 163.091614 0.053 164.034454 0.816 171.055496 0.8 173.07634 0.068 173.518616 0.112 173.523209 0.15 173.525742 0.147 173.530609 0.113 188.058624 0.06 189.014069 0.133 189.02562 0.302 189.034988 0.251 189.04187 0.055 189.04451 0.07 189.047241 0.091 189.050201 0.11 189.052979 0.218 189.055939 0.669 189.057922 0.075 189.06601 96.392998 189.074005 0.523 189.076065 0.678 189.078903 0.244 189.081848 0.175 189.08493 0.097 189.106628 0.342 189.11702 0.116 190.069244 0.047 190.102829 0.928 191.086761 0.149 206.097687 0.099 208.113434 4.385 234.129898 0.277 396.172882 6.912 END IONS BEGIN IONS TITLE=CCMSLIB00010132289 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132289 SCANS=2565 44.017876 0.283 44.020294 0.175 47.267406 0.281 80.049141 0.442 81.033371 0.258 90.033981 1.108 123.023911 0.531 145.039719 2.196 146.023636 80.969002 146.034698 1.348 146.050797 0.684 146.05809 0.251 149.718369 0.318 164.034454 1.568 171.055405 0.537 173.518616 0.215 173.522049 0.288 173.525345 0.282 173.530609 0.216 189.014069 0.255 189.02562 0.581 189.034988 0.482 189.066132 100.0 189.106628 0.657 189.11702 0.223 190.103027 0.703 191.0867 0.221 208.113754 3.054 234.129898 0.532 396.172882 13.271 END IONS BEGIN IONS TITLE=CCMSLIB00010132290 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132290 SCANS=2566 80.04924 0.545 81.033371 0.319 90.033836 1.369 123.023911 0.655 145.039719 2.712 146.023636 100.0 146.034729 1.665 146.050934 0.844 146.05809 0.31 164.034454 1.936 171.055405 0.664 173.522049 0.356 173.531296 0.239 189.066132 60.998001 189.106857 0.387 190.103073 0.868 191.0867 0.273 208.113815 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010132291 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132291 SCANS=2567 44.017876 0.947 44.020294 0.584 146.024567 0.623 149.718369 1.064 173.518616 0.718 173.524963 0.943 189.066177 100.0 208.11377 10.128 396.172882 44.372002 END IONS BEGIN IONS TITLE=CCMSLIB00010132292 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132292 SCANS=2568 47.267406 0.281 80.048935 0.203 90.034622 0.254 145.039703 0.558 146.023605 27.112 146.034622 0.442 146.050446 0.248 164.03447 0.238 173.525726 0.278 173.529984 0.216 189.014069 0.255 189.02562 0.581 189.034988 0.482 189.066101 100.0 189.106522 0.657 189.11702 0.223 190.102966 0.613 208.113708 3.054 234.129898 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010132293 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132293 SCANS=2569 80.04924 0.545 81.033371 0.319 90.033836 1.369 123.023911 0.655 145.039734 2.712 146.023651 100.0 146.034744 1.665 146.050934 0.844 146.05809 0.31 164.034439 1.936 171.055405 0.664 173.531296 0.239 189.066147 60.998001 189.106857 0.387 190.103073 0.868 191.0867 0.273 208.113815 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010132294 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132294 SCANS=2570 44.017876 0.947 44.020294 0.584 146.024567 0.623 149.718369 1.064 173.518616 0.718 189.066193 100.0 208.1138 10.128 396.172791 44.372002 END IONS BEGIN IONS TITLE=CCMSLIB00010132295 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132295 SCANS=2571 47.267406 0.281 80.048935 0.203 90.034622 0.254 145.039703 0.558 146.023605 27.112 146.034622 0.442 146.050446 0.248 164.03447 0.238 173.525726 0.278 189.014069 0.255 189.02562 0.581 189.034988 0.482 189.066116 100.0 189.106522 0.657 189.11702 0.223 190.102966 0.613 208.113724 3.054 234.129898 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010132296 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132296 SCANS=2572 40.018269 0.082 41.03867 0.402 42.033909 0.072 43.017944 0.076 45.033474 0.684 46.995106 0.03 50.015198 0.042 51.02301 0.145 52.018246 0.132 52.030804 0.029 53.002254 0.043 54.010098 0.126 54.033871 0.048 55.017933 0.101 55.054314 0.075 56.049545 0.354 56.964634 0.153 57.934799 0.039 58.932678 0.147 61.01059 0.192 62.015125 0.029 62.018501 0.039 63.022957 0.196 64.018204 0.163 64.030838 0.041 65.026031 0.052 65.03537 0.052 65.038574 71.490997 65.041252 0.559 65.044281 0.204 66.033859 1.256 66.042091 0.03 68.049385 0.311 74.015129 0.06 74.937576 0.04 75.935371 0.231 83.049126 0.074 84.044495 0.03 89.059563 0.417 90.033913 0.165 91.041718 0.052 92.040321 0.034 92.046066 0.16 92.049484 45.948002 92.05217 0.544 92.055733 0.301 92.059647 0.194 92.06282 0.161 93.033531 0.067 96.044182 0.062 97.007477 0.102 103.912529 0.056 105.928207 0.131 108.044235 0.08 110.060059 5.199 110.069382 0.072 111.04409 0.057 119.036835 0.073 119.953972 0.029 120.023819 0.246 120.030594 0.031 120.036469 0.104 120.039352 0.498 120.044403 100.0 120.049522 0.802 120.05275 0.911 120.055321 0.092 120.060333 0.518 120.064461 0.473 120.070374 0.173 120.076096 0.087 121.047821 0.047 123.938751 0.077 133.085815 0.145 138.926208 0.069 149.715942 0.091 149.719482 0.128 153.949295 0.172 157.010864 0.082 166.995682 0.133 171.960281 0.12 185.006378 0.109 194.990616 0.162 195.07695 0.152 195.122482 0.053 END IONS BEGIN IONS TITLE=CCMSLIB00010132297 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132297 SCANS=2573 41.038586 0.177 45.033443 1.311 56.964634 0.293 61.010445 0.184 65.038445 22.351 65.042343 0.436 65.044594 0.39 68.049339 0.596 83.04908 0.142 89.059525 0.799 92.049324 31.240999 92.055702 0.576 92.059624 0.372 92.06282 0.308 96.044182 0.12 97.007477 0.196 108.044067 0.153 110.059952 9.959 110.069382 0.139 120.023819 0.472 120.044319 100.0 120.052788 1.746 120.060379 0.993 120.064491 0.907 120.070374 0.331 120.076096 0.166 133.085815 0.278 138.926468 0.132 149.719482 0.245 153.949265 0.33 157.010864 0.157 166.995682 0.256 171.960281 0.229 185.006378 0.208 194.990616 0.309 195.07695 0.291 195.122482 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010132298 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132298 SCANS=2574 41.038586 0.539 45.03344 4.001 56.964634 0.893 65.038437 68.195 65.042343 1.332 65.044594 1.191 65.046402 0.672 68.049339 1.817 83.04908 0.433 92.049316 95.32 92.055702 1.759 92.059624 1.134 92.06282 0.941 96.044182 0.365 97.007477 0.599 108.044067 0.466 110.059952 30.386 110.069382 0.423 120.04435 100.0 120.053703 2.234 120.062111 0.575 120.064713 0.846 138.926468 0.404 157.010864 0.479 END IONS BEGIN IONS TITLE=CCMSLIB00010132299 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132299 SCANS=2575 45.033451 0.765 65.038963 0.149 89.059517 0.812 92.049477 0.254 120.023819 0.48 120.044312 100.0 120.052681 1.709 120.060158 1.01 120.064453 0.912 120.070343 0.317 120.07637 0.169 133.085785 0.283 153.949203 0.335 166.995453 0.26 171.960419 0.194 185.006104 0.116 194.99057 0.315 195.077179 0.295 195.122482 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010132300 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132300 SCANS=2576 45.03344 1.019 61.010445 0.184 65.038887 0.127 89.059532 0.672 92.049469 0.618 110.060089 0.24 120.044319 100.0 120.052498 1.746 120.060272 0.932 120.064453 0.907 120.070396 0.331 120.075798 0.155 133.085861 0.128 149.719482 0.245 153.949432 0.136 166.996124 0.128 171.960159 0.229 185.006531 0.208 194.990723 0.141 195.076462 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010132301 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132301 SCANS=2577 41.038502 4.837 43.054131 5.236 53.038471 0.838 55.054016 0.771 57.069672 16.308001 57.073059 0.554 62.01823 0.778 64.014015 0.513 71.085197 5.581 80.049156 87.992996 80.05471 2.086 80.057533 1.895 80.060219 0.892 85.100754 1.897 149.713425 0.156 149.716064 0.478 149.71817 0.17 173.525681 0.543 173.531525 0.345 223.943298 0.562 225.941605 0.452 304.217682 0.603 304.236969 0.45 304.300201 100.0 304.382446 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010132302 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132302 SCANS=2578 41.038502 4.837 43.054131 5.236 53.038471 0.838 55.054016 0.771 57.069672 16.308001 57.073059 0.554 62.01823 0.778 64.014015 0.513 71.085197 5.581 80.049156 87.992996 80.05471 2.086 80.057533 1.895 80.060219 0.892 85.100754 1.897 173.525681 0.543 173.531525 0.345 223.943298 0.562 225.941605 0.452 304.217682 0.603 304.236969 0.45 304.300201 100.0 304.382446 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010132303 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132303 SCANS=2579 41.038544 7.546 43.054184 8.168 53.038502 1.307 55.054089 1.202 57.069763 18.382999 62.01836 0.601 64.014038 0.543 71.085342 2.94 80.049286 100.0 80.054871 1.295 80.057709 1.552 80.06028 1.111 85.100975 0.597 173.526276 0.847 173.531525 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010132304 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132304 SCANS=2580 57.06966 0.403 80.04908 3.083 223.943298 0.562 225.941605 0.452 304.217682 0.603 304.236969 0.45 304.300201 100.0 304.382446 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010132305 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132305 SCANS=2581 41.038429 3.415 43.054062 4.442 53.038395 0.396 55.053902 0.552 57.069603 18.534 57.073059 0.63 62.018166 0.884 64.014 0.583 71.085152 6.342 80.049072 100.0 80.054642 2.37 80.057442 2.154 80.060165 1.014 85.100708 2.156 173.524673 0.364 304.300201 15.114 END IONS BEGIN IONS TITLE=CCMSLIB00010132306 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132306 SCANS=2582 41.038548 7.546 43.054192 8.168 53.038521 1.307 55.05405 1.202 57.069771 18.382999 71.08535 2.94 80.049294 100.0 80.054741 1.24 80.057716 1.552 80.060303 1.111 85.100975 0.597 173.531525 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010132307 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132307 SCANS=2583 57.06966 0.403 80.04908 3.083 304.217682 0.603 304.236969 0.45 304.300171 100.0 304.382446 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010132308 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132308 SCANS=2584 41.038433 3.415 43.05405 4.442 53.038395 0.396 55.053902 0.552 57.069599 18.534 57.073059 0.63 57.074482 0.487 71.085152 6.342 80.049065 100.0 80.054626 2.37 80.057442 2.154 80.060127 1.014 85.100708 2.156 173.524673 0.364 304.300171 15.114 END IONS BEGIN IONS TITLE=CCMSLIB00010132309 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132309 SCANS=2585 41.038666 7.777 42.033928 0.076 43.017937 0.352 44.267933 0.181 50.015175 0.18 51.022991 0.845 53.001999 0.583 53.038639 1.239 55.017868 0.325 55.054295 0.101 56.049538 0.12 57.01355 12.306 59.02919 3.722 61.007236 0.094 62.015137 0.476 63.022949 5.531 65.038589 0.982 66.046417 0.078 69.033524 0.191 70.065178 0.138 71.029144 0.075 74.015114 0.37 75.022926 6.905 76.030762 0.295 77.038589 0.438 78.04641 0.305 81.013512 0.787 83.02916 24.153999 83.031471 0.466 86.015076 0.129 87.022949 0.191 89.038574 2.351 91.054237 1.054 95.029144 0.211 95.049187 0.705 96.036957 0.225 97.044846 1.043 98.015144 0.187 99.022926 0.089 100.030731 0.078 101.038605 1.456 102.04644 0.372 103.054276 0.196 105.044838 0.158 107.029198 0.545 108.037056 0.346 109.036591 0.08 109.040466 0.68 109.044838 100.0 109.048164 0.825 109.050064 0.577 109.051765 0.134 109.055672 0.075 112.032074 0.083 113.03952 0.427 114.046547 0.137 115.054253 6.391 116.062126 0.253 117.070244 0.072 119.049179 1.564 120.036987 0.347 120.044495 0.141 121.044846 1.744 122.040131 0.398 123.024078 0.445 123.035362 0.289 123.060555 0.246 124.05574 0.104 125.039749 2.508 126.046486 0.142 127.021111 0.372 127.054298 0.465 128.062103 4.309 129.033539 0.402 129.044769 1.742 129.069901 8.218 129.072342 0.096 130.039993 0.144 133.041824 0.078 133.044861 5.532 134.052689 9.057 134.055878 0.086 135.060471 12.315 135.06282 0.186 135.066391 0.082 136.031998 0.815 136.055847 0.844 137.039749 0.08 139.021179 0.196 139.054291 0.332 145.064911 1.84 146.052719 1.019 147.060501 5.664 147.064178 0.083 148.06842 0.107 149.032791 0.086 149.03981 17.225 149.046463 0.13 149.065109 0.074 149.069077 0.226 149.072571 0.082 149.076141 41.664001 149.078995 0.518 149.08252 0.35 149.085327 0.15 149.090179 0.162 149.704361 0.102 149.712692 0.186 149.715668 0.306 149.720444 0.189 149.726868 0.119 154.03215 0.448 155.039795 0.395 155.060486 0.82 156.080734 0.076 157.044861 0.147 157.064835 0.241 159.060547 0.985 161.06369 0.458 162.047684 2.505 173.520187 0.169 173.524124 0.267 173.52916 0.161 174.071625 0.288 176.08725 3.118 177.058533 0.385 177.062073 0.562 177.064133 0.485 177.071228 86.237999 177.080399 0.495 177.082962 0.128 178.102905 0.758 185.063751 0.259 186.071548 0.149 187.067062 0.084 188.087265 0.245 197.049789 0.165 206.052109 0.428 206.061691 0.424 206.086594 0.157 206.09787 58.333 206.10939 0.13 206.132919 0.218 206.143707 0.416 332.112061 2.141 374.122833 2.316 END IONS BEGIN IONS TITLE=CCMSLIB00010132310 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132310 SCANS=2586 41.038479 1.032 53.001999 1.0 53.038513 0.251 55.017681 0.38 109.044617 18.796 121.044754 0.765 123.024002 0.567 125.039551 0.268 127.021111 0.638 128.061707 0.33 129.069748 4.752 133.044968 0.432 134.052612 1.808 135.060349 10.378 136.032074 0.255 139.021179 0.337 147.060303 3.076 149.039749 13.962 149.076035 55.972 149.090179 0.277 154.03215 0.767 155.039795 0.676 159.060364 0.634 162.047577 1.293 173.520187 0.29 173.523575 0.458 173.52916 0.276 176.087265 1.202 177.058105 0.66 177.071335 36.549999 178.103043 0.837 197.049789 0.283 206.052109 0.733 206.061691 0.728 206.09787 100.0 206.132919 0.374 206.143707 0.712 332.112061 3.67 374.122833 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010132311 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132311 SCANS=2587 41.038479 1.843 53.001999 1.786 53.038513 0.448 55.017681 0.678 109.044601 33.581001 121.044754 1.366 123.024002 1.013 125.039551 0.479 127.021057 1.141 128.061707 0.59 129.069748 8.49 133.044968 0.772 134.052612 3.231 135.060318 18.541 136.032074 0.456 139.021347 0.533 147.060303 5.495 149.039734 24.944 149.076019 100.0 149.090179 0.496 154.031586 0.653 155.039597 0.718 159.060364 1.133 162.047577 2.31 173.523575 0.818 173.52916 0.494 176.087326 1.481 177.071259 46.650002 206.097809 2.923 END IONS BEGIN IONS TITLE=CCMSLIB00010132312 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132312 SCANS=2588 109.045418 0.428 127.021149 0.471 135.060516 2.084 139.021133 0.346 149.039886 1.439 149.076233 4.746 154.032333 0.788 155.040009 0.695 176.08728 1.234 177.058105 0.679 177.071396 37.549999 178.103043 0.86 206.052216 0.754 206.061691 0.747 206.097977 100.0 206.143906 0.666 332.112183 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010132313 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132313 SCANS=2589 127.021141 0.422 139.021088 0.31 149.076599 0.347 154.032257 0.615 155.039627 0.418 173.520187 0.29 176.087021 0.286 177.071304 5.421 197.049789 0.283 206.051987 0.67 206.097778 100.0 206.132919 0.374 206.143524 0.712 332.11203 3.67 374.122833 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010132314 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132314 SCANS=2590 41.038479 1.843 53.001999 1.786 53.038513 0.448 55.017681 0.678 109.044586 33.581001 121.044754 1.366 123.024002 1.013 125.039551 0.479 127.021057 1.141 128.061707 0.59 129.069702 8.49 133.044968 0.772 134.052567 3.231 135.060303 18.541 136.032074 0.456 139.021347 0.533 147.060303 5.495 149.039719 24.944 149.075989 100.0 154.031586 0.653 155.039597 0.718 159.060364 1.133 162.047577 2.31 173.52916 0.494 176.087326 1.481 177.071243 46.650002 206.097885 2.923 END IONS BEGIN IONS TITLE=CCMSLIB00010132315 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132315 SCANS=2591 109.045418 0.428 127.021149 0.471 135.060516 2.084 139.021133 0.346 149.039886 1.439 149.076279 4.746 154.032333 0.788 155.040009 0.695 176.08728 1.234 177.058105 0.679 177.071411 37.549999 178.103043 0.86 206.052216 0.754 206.061691 0.747 206.097977 100.0 206.143906 0.666 332.112183 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010132316 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132316 SCANS=2592 127.021141 0.422 139.021088 0.31 149.076599 0.347 154.032257 0.615 155.039627 0.418 176.087021 0.286 177.071304 5.421 197.049789 0.283 206.051987 0.67 206.097748 100.0 206.132919 0.374 206.143524 0.712 332.111908 3.67 374.12265 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010132317 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132317 SCANS=2593 41.026108 0.491 41.038662 8.967 42.033901 0.588 44.049496 3.78 50.915771 0.568 55.054222 4.372 56.049492 14.656 58.065105 2.225 67.054199 0.711 68.997124 0.265 69.069794 7.253 70.064949 1.294 82.065102 0.391 84.080597 13.19 85.088364 5.356 86.096275 0.643 98.096268 2.482 103.054268 0.37 107.049141 1.101 110.096428 1.012 112.107468 0.467 112.111992 100.0 112.116058 1.103 112.120018 0.972 131.049149 0.644 149.709808 0.559 149.712799 0.754 149.715378 1.351 149.718842 0.862 149.72319 0.661 149.731537 0.285 173.517929 0.706 173.520538 0.902 173.524185 1.045 173.525711 1.044 173.52977 0.889 178.077927 0.451 181.06485 0.487 182.07283 0.347 189.069809 0.342 210.067902 0.313 253.086212 4.253 458.232849 20.782 END IONS BEGIN IONS TITLE=CCMSLIB00010132318 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132318 SCANS=2594 44.049351 2.556 50.915771 1.04 55.054115 3.717 56.049339 4.67 58.065029 2.965 69.069656 6.475 70.064857 2.367 84.080544 24.120001 85.088364 9.794 86.096275 1.176 98.0961 4.114 112.111862 100.0 112.120018 1.777 173.517929 1.292 173.520538 1.65 173.523315 1.911 173.525375 1.91 173.52977 1.626 253.086273 4.63 458.232849 38.005001 END IONS BEGIN IONS TITLE=CCMSLIB00010132319 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132319 SCANS=2595 44.049351 4.279 55.054119 6.224 56.049335 7.82 58.064999 4.965 69.069672 10.841 70.064857 3.963 84.080551 40.386002 85.088348 16.399 86.096199 1.97 98.096268 5.014 112.111923 100.0 112.120132 2.094 173.525375 3.198 173.52977 2.722 253.086243 7.021 END IONS BEGIN IONS TITLE=CCMSLIB00010132320 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132320 SCANS=2596 50.915771 2.735 98.09584 8.324 112.111603 88.080002 173.520401 4.229 173.523315 5.028 458.232849 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132321 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132321 SCANS=2597 55.054111 1.525 56.049351 2.672 58.065117 1.048 69.069626 3.384 84.080521 10.374 85.088387 8.108 86.096352 1.083 98.096184 4.114 112.111908 100.0 112.119934 1.777 173.517929 1.292 173.520676 1.65 253.086288 4.63 458.232849 1.176 END IONS BEGIN IONS TITLE=CCMSLIB00010132322 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132322 SCANS=2598 44.049351 4.279 55.054096 6.224 56.049332 7.82 58.065006 4.965 69.069649 10.841 70.064857 3.963 84.080536 40.386002 85.088348 16.399 86.096199 1.97 98.096237 5.014 112.1119 100.0 112.120132 2.094 173.52977 2.722 253.086426 7.021 END IONS BEGIN IONS TITLE=CCMSLIB00010132323 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132323 SCANS=2599 50.915771 2.735 98.09584 8.324 112.111557 88.080002 173.520401 4.229 458.232605 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132324 PEPMASS=458.233 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=MCE-DRUG NAME=rac-Acolbifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132324 SCANS=2600 55.054111 1.525 56.049339 2.672 58.065117 1.048 69.069618 3.384 84.080498 10.374 85.088364 8.108 86.096352 1.083 98.096146 4.114 112.111885 100.0 112.119934 1.777 173.520676 1.65 253.086395 4.63 458.232849 1.176 END IONS BEGIN IONS TITLE=CCMSLIB00010132325 PEPMASS=808.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=docetaxel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C INCHI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 INCHIAUX=ZDZOTLJHXYCWBA-VCVYQWHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132325 SCANS=2601 62.02364 13.132 63.023003 2.7 65.038605 24.709 91.054253 100.0 95.048889 12.372 103.054276 3.534 105.033447 23.427999 105.069511 7.524 119.049232 10.547 147.044205 2.739 149.715744 10.283 149.718033 3.183 163.054398 2.52 165.069962 3.725 173.512909 4.93 173.523422 15.652 173.527252 14.286 173.531357 10.162 179.085312 4.739 181.1017 2.115 182.081528 52.202 187.054459 4.533 188.062271 4.074 189.070114 16.229 191.085815 2.297 226.071594 18.194 263.14328 5.269 281.154602 8.453 299.165314 4.686 309.150055 9.815 327.160065 10.095 345.171661 5.489 END IONS BEGIN IONS TITLE=CCMSLIB00010132326 PEPMASS=808.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=docetaxel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C INCHI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 INCHIAUX=ZDZOTLJHXYCWBA-VCVYQWHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132326 SCANS=2602 62.023544 14.691 91.054138 81.419998 95.048889 23.698999 105.033447 44.879002 105.069511 14.413 119.049309 10.232 173.512909 9.444 173.527344 27.365999 173.531357 19.466 179.085312 9.079 182.081528 100.0 226.071594 34.854 263.14328 10.093 281.154602 16.191999 299.165314 8.976 309.150055 18.801001 327.160065 19.337 345.171661 10.514 END IONS BEGIN IONS TITLE=CCMSLIB00010132327 PEPMASS=808.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=docetaxel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C INCHI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 INCHIAUX=ZDZOTLJHXYCWBA-VCVYQWHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132327 SCANS=2603 62.023689 11.02 91.054092 100.0 95.048889 29.108 105.033478 55.119999 105.069511 17.702 119.049309 12.567 173.527344 33.611 179.085312 11.15 END IONS BEGIN IONS TITLE=CCMSLIB00010132328 PEPMASS=808.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=docetaxel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C INCHI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 INCHIAUX=ZDZOTLJHXYCWBA-VCVYQWHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132328 SCANS=2604 91.054359 14.18 105.03344 11.988 173.531113 19.136 182.081421 100.0 226.071518 34.854 281.155304 16.191999 309.150146 18.801001 327.159698 19.337 345.171661 10.514 END IONS BEGIN IONS TITLE=CCMSLIB00010132329 PEPMASS=808.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=docetaxel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C INCHI=InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 INCHIAUX=ZDZOTLJHXYCWBA-VCVYQWHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132329 SCANS=2605 62.023457 17.709999 91.054169 22.219 105.033394 27.243 173.512909 11.385 173.531601 23.466999 182.081665 100.0 226.071716 24.795 263.14328 12.167 281.15387 18.858999 299.165314 10.821 309.149933 19.059 327.160492 21.219999 END IONS BEGIN IONS TITLE=CCMSLIB00010132330 PEPMASS=456.095 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=MCE-DRUG NAME=ABT-639 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1 INCHIAUX=AGPIHNZOZNKRGT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132330 SCANS=2606 44.049541 2.319 54.033863 2.773 56.049522 6.646 58.065193 4.544 68.049484 5.112 70.065094 8.043 74.015106 3.345 80.049469 3.186 81.057312 8.978 82.065147 6.564 83.976173 2.343 84.080765 18.743 93.013527 47.755001 93.057312 11.623 94.065384 4.149 96.080772 26.723 97.076042 24.218 106.065102 2.159 108.080795 8.094 108.983963 4.437 110.016312 6.786 111.047951 9.232 124.09967 2.229 125.10733 85.019997 127.98243 54.069 129.979492 10.199 149.713303 2.783 149.715256 11.408 149.717804 7.937 155.977448 100.0 155.992142 2.98 156.044495 5.523 156.985291 14.996 156.996445 3.324 157.974442 15.105 158.982361 11.385 165.044952 8.612 166.048172 1.845 170.006134 1.793 173.514648 3.477 173.523148 7.108 173.525879 6.827 173.52858 7.569 173.532074 3.447 180.055786 2.834 181.039825 48.390999 182.043182 11.586 183.046707 2.896 187.967529 18.789 197.017029 9.852 198.020416 1.841 199.012909 6.721 199.020142 7.567 203.054184 9.415 208.05098 9.003 209.01683 4.163 209.054016 2.395 209.058838 1.881 211.013046 3.152 218.01741 5.593 224.028 3.191 225.01207 4.077 225.031464 2.704 226.023697 2.711 227.008118 2.957 227.027756 3.329 228.031174 1.941 229.023605 2.574 239.051361 24.035999 240.002808 70.831001 242.038269 3.264 243.071396 3.074 252.022964 15.287 253.026199 6.719 254.018646 12.009 254.029404 2.569 254.098679 3.576 269.049744 58.826 270.052856 21.482 271.045837 59.706001 271.055817 12.608 280.077332 3.85 282.07489 19.862 282.093658 72.143997 309.973541 3.841 329.98053 50.054001 376.123779 12.13 378.124359 16.702999 456.09552 51.737999 END IONS BEGIN IONS TITLE=CCMSLIB00010132331 PEPMASS=456.095 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=MCE-DRUG NAME=ABT-639 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1 INCHIAUX=AGPIHNZOZNKRGT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132331 SCANS=2607 56.049541 4.562 58.065231 3.796 70.065056 8.043 81.057281 4.844 82.065178 3.972 84.080742 14.36 93.05732 11.623 94.065475 4.149 96.080772 20.791 97.076057 8.242 108.080795 8.094 111.047951 9.232 125.107338 42.207001 155.977539 100.0 155.992142 2.98 156.985443 11.701 158.982483 11.385 173.514648 3.477 173.526001 6.827 173.52858 7.569 173.532074 3.447 187.967621 18.789 199.020142 7.567 203.054184 9.415 208.051941 2.931 218.01741 5.593 239.051453 24.035999 240.002853 70.831001 243.071396 3.074 252.023621 3.17 254.098999 3.576 269.05011 38.318001 270.052673 11.92 271.046844 30.820999 280.077332 3.85 282.093994 55.527 309.973541 3.841 329.980988 50.054001 376.123779 12.13 378.124359 16.702999 456.09552 51.737999 END IONS BEGIN IONS TITLE=CCMSLIB00010132332 PEPMASS=456.095 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=MCE-DRUG NAME=ABT-639 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1 INCHIAUX=AGPIHNZOZNKRGT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132332 SCANS=2608 56.049541 4.562 58.065269 3.438 70.065117 8.043 81.057281 4.844 82.065178 3.972 84.080849 14.36 93.057419 11.623 94.065475 4.149 96.080811 20.791 97.076103 8.242 108.081032 7.751 111.048027 9.102 125.107445 42.207001 155.977554 100.0 155.992142 2.98 156.985443 11.701 158.982483 11.385 173.514648 3.477 173.532074 3.447 187.967621 18.789 199.020432 7.567 203.054184 9.415 208.051941 2.931 218.01741 5.593 239.051437 24.035999 240.002838 70.831001 243.071396 3.074 252.023621 3.17 254.098999 3.576 269.049988 30.291 270.052795 10.636 271.04657 30.820999 282.094055 30.794001 309.973541 3.841 329.980804 15.333 END IONS BEGIN IONS TITLE=CCMSLIB00010132333 PEPMASS=456.095 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=MCE-DRUG NAME=ABT-639 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1 INCHIAUX=AGPIHNZOZNKRGT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132333 SCANS=2609 125.107079 9.674 173.52858 14.629 376.123779 23.445999 378.124359 32.283001 456.09552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132334 PEPMASS=456.095 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=MCE-DRUG NAME=ABT-639 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1 INCHIAUX=AGPIHNZOZNKRGT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132334 SCANS=2610 58.065197 6.836 70.064964 10.535 84.080612 22.003 93.057014 6.889 96.080688 18.639 97.076012 12.668 108.080566 14.578 111.047874 16.627001 125.107254 66.719002 155.977463 26.405001 173.526001 12.296 199.019592 6.926 239.051483 32.296001 240.002914 43.456001 269.050201 69.008003 270.052551 21.468 271.047119 54.886002 280.077332 6.934 282.093964 100.0 329.981049 90.144997 END IONS BEGIN IONS TITLE=CCMSLIB00010132335 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132335 SCANS=2611 41.038666 1.479 44.049507 0.371 50.015171 0.443 51.022984 3.435 55.01786 0.096 62.015125 0.572 63.022945 3.472 65.038574 32.445 65.040588 0.323 71.060249 1.276 77.038551 0.562 78.046417 0.103 79.021049 0.206 79.054199 0.238 89.038597 0.135 90.046471 0.108 91.048714 0.108 91.054169 100.0 91.056854 1.566 91.06015 1.131 91.064384 1.301 91.067245 0.876 91.071274 0.374 95.049126 0.784 98.071182 0.443 104.049454 0.523 105.044685 0.142 105.057404 0.243 106.065086 2.558 117.057297 0.16 118.065109 1.617 149.715668 0.346 149.718185 0.105 152.062057 0.268 157.076111 0.111 158.083984 0.108 161.107422 2.198 165.070221 0.123 173.522491 0.239 173.525406 0.198 173.53035 0.173 174.102859 0.787 175.110641 1.316 176.062302 0.19 177.069992 0.097 178.077957 0.585 179.085815 0.213 180.081009 0.218 181.088699 0.15 196.070267 0.338 196.112274 52.02 196.144852 0.174 196.154938 0.398 266.165802 10.955 END IONS BEGIN IONS TITLE=CCMSLIB00010132336 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132336 SCANS=2612 44.04945 0.323 65.038437 0.98 71.060226 1.355 79.021049 0.219 91.054047 100.0 91.060249 1.201 91.064384 1.381 91.067245 0.93 91.071274 0.397 98.071068 0.243 106.065018 1.619 118.065041 0.732 161.107468 2.009 173.522797 0.254 173.53035 0.184 174.102997 0.399 175.110687 1.098 196.070267 0.359 196.112289 55.223999 196.144852 0.185 196.154938 0.423 266.165802 11.63 END IONS BEGIN IONS TITLE=CCMSLIB00010132337 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132337 SCANS=2613 44.049438 0.323 65.038437 0.98 71.060204 1.194 79.021049 0.219 91.054054 100.0 91.060081 1.201 91.064415 1.381 91.067245 0.93 91.071274 0.397 98.071068 0.243 106.06498 1.619 118.065056 0.732 173.521072 0.194 174.102966 0.399 196.112366 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132338 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132338 SCANS=2614 44.049381 0.688 71.06015 2.893 91.053978 100.0 91.060616 1.175 91.064339 1.796 91.067245 0.899 106.064972 2.716 118.064995 0.603 161.107407 4.29 173.524185 0.467 173.53035 0.392 174.103027 0.568 175.110687 2.344 196.070145 0.596 196.112289 89.946999 196.144852 0.395 196.154892 0.672 266.166077 2.763 END IONS BEGIN IONS TITLE=CCMSLIB00010132339 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132339 SCANS=2615 44.049587 0.329 71.060371 1.678 91.054291 19.35 106.065178 1.191 161.107559 2.664 173.522903 0.46 175.110672 1.602 196.070358 0.65 196.112274 100.0 196.154984 0.766 266.165771 21.059 END IONS BEGIN IONS TITLE=CCMSLIB00010132340 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132340 SCANS=2616 44.049438 0.323 65.038437 0.98 71.060204 1.194 79.021049 0.219 91.054054 100.0 91.060081 1.201 91.064415 1.381 91.067245 0.93 91.071274 0.397 98.071068 0.243 106.06498 1.619 118.065056 0.732 174.102966 0.399 196.112366 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132341 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132341 SCANS=2617 44.049381 0.688 71.06015 2.893 91.053978 100.0 91.060616 1.175 91.064339 1.796 91.067245 0.899 106.064972 2.716 118.064995 0.603 161.107407 4.29 173.524185 0.467 174.103027 0.568 175.110687 2.344 196.070145 0.596 196.112289 89.946999 196.144852 0.395 196.154892 0.672 266.166077 2.763 END IONS BEGIN IONS TITLE=CCMSLIB00010132342 PEPMASS=266.165 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=MCE-DRUG NAME=antazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132342 SCANS=2618 44.049587 0.329 71.06044 1.678 91.054344 19.35 106.065178 1.191 161.10759 2.664 175.110672 1.602 196.070358 0.65 196.112289 100.0 196.154984 0.766 266.16571 21.059 END IONS BEGIN IONS TITLE=CCMSLIB00010132343 PEPMASS=120.066 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=MCE-DRUG NAME=L-homoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132343 SCANS=2619 42.033836 0.616 44.04715 0.09 44.049465 13.9 44.051949 0.349 44.05402 0.119 44.979351 1.946 45.987171 1.774 46.02869 0.129 46.994976 16.472 46.997421 0.497 46.999928 0.136 48.974461 0.061 55.017803 0.169 56.045948 0.149 56.049412 35.102001 56.054382 0.823 56.057789 0.153 57.033432 0.076 61.010582 8.345 61.014122 0.179 61.016193 0.159 62.018394 3.125 62.989834 2.303 63.99353 0.082 63.997631 51.077999 64.001488 0.89 64.0037 1.038 64.00782 0.228 64.010033 0.103 74.023651 2.595 74.054344 0.115 74.059914 66.194 74.064606 1.288 74.067368 1.099 74.069603 0.637 74.072456 0.243 74.075203 0.137 74.078217 0.079 79.021095 100.0 79.026115 1.628 79.029434 1.84 79.031769 0.964 79.03492 0.385 79.037971 0.22 79.041428 0.139 79.044312 0.077 84.04438 0.61 85.028404 0.197 86.003639 0.072 102.054985 2.988 120.06562 4.506 END IONS BEGIN IONS TITLE=CCMSLIB00010132344 PEPMASS=120.066 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=MCE-DRUG NAME=L-homoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132344 SCANS=2620 42.033836 0.616 44.04715 0.09 44.049465 13.9 44.051949 0.349 44.05402 0.119 44.979351 1.946 45.987171 1.774 46.02869 0.129 46.994976 16.472 46.997421 0.497 46.999928 0.136 48.974461 0.061 55.017803 0.169 56.045948 0.149 56.049404 35.102001 56.054382 0.823 56.057789 0.153 57.033432 0.076 61.010582 8.345 61.014122 0.179 61.016193 0.159 62.018394 3.125 62.989834 2.303 63.99353 0.082 63.997631 51.077999 64.001488 0.89 64.0037 1.038 64.00782 0.228 64.010033 0.103 74.023651 2.595 74.054344 0.115 74.059914 66.194 74.064606 1.288 74.067368 1.099 74.069603 0.637 74.072456 0.243 74.075203 0.137 74.078217 0.079 79.021095 100.0 79.026115 1.628 79.029434 1.84 79.031769 0.964 79.03492 0.385 79.037971 0.22 79.041428 0.139 79.044312 0.077 84.044373 0.61 85.028397 0.197 86.003639 0.072 102.054993 2.988 120.06562 4.506 END IONS BEGIN IONS TITLE=CCMSLIB00010132345 PEPMASS=120.066 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=MCE-DRUG NAME=L-homoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132345 SCANS=2621 44.049477 4.568 44.051804 0.081 44.052921 0.123 46.995018 0.097 56.045959 0.134 56.049423 20.672001 56.052834 0.346 56.054394 0.474 56.055889 0.204 56.057743 0.082 61.010593 2.632 62.01841 0.359 62.989914 0.161 63.997677 3.561 74.023697 2.264 74.059898 66.194 74.064606 1.288 74.067345 1.099 74.069595 0.637 74.072411 0.243 74.075203 0.137 74.078217 0.079 79.021088 100.0 79.026108 1.628 79.029434 1.84 79.031769 0.964 79.034882 0.385 79.037971 0.22 79.041428 0.139 84.04438 0.61 85.02845 0.177 102.054985 2.988 120.06562 4.506 END IONS BEGIN IONS TITLE=CCMSLIB00010132346 PEPMASS=120.066 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=MCE-DRUG NAME=L-homoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132346 SCANS=2622 42.033833 1.206 44.049461 27.212 44.051765 0.684 44.052895 0.658 44.054016 0.233 44.05534 0.149 44.979347 3.81 45.987167 3.474 46.02869 0.253 46.994976 32.249001 46.997421 0.973 46.998676 0.758 46.999928 0.267 47.001377 0.178 48.974461 0.12 55.017803 0.331 56.045937 0.292 56.049397 58.143002 56.052795 1.045 56.054375 1.331 56.055851 0.527 56.057819 0.274 56.059738 0.122 57.033432 0.149 61.010574 13.701 61.014137 0.296 61.01619 0.252 62.018391 6.117 62.989822 4.509 63.99762 100.0 64.001472 1.742 64.003685 2.031 64.005455 0.856 64.00782 0.447 64.010033 0.202 74.023567 0.915 74.059967 3.56 79.021118 24.208 79.026161 0.379 79.029449 0.457 79.031769 0.204 END IONS BEGIN IONS TITLE=CCMSLIB00010132347 PEPMASS=120.066 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=MCE-DRUG NAME=L-homoserine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132347 SCANS=2623 42.033867 0.167 44.04715 0.118 44.049469 14.12 44.051758 0.382 44.052914 0.332 44.054024 0.136 44.979446 0.143 45.987217 0.188 46.994999 0.815 56.049404 45.946999 56.052753 0.888 56.054386 1.077 56.05587 0.434 56.057785 0.2 61.010582 10.923 61.014107 0.235 61.016197 0.208 62.018398 2.221 62.989853 0.937 63.99353 0.108 63.99765 25.096001 64.001526 0.428 64.003738 0.529 64.005516 0.231 64.00782 0.115 74.023621 3.397 74.054344 0.15 74.059929 48.276001 74.064598 1.124 74.067413 0.765 74.069611 0.458 74.072533 0.195 79.021095 100.0 79.026115 1.999 79.029442 1.828 79.031761 0.946 79.034958 0.409 79.037979 0.212 79.044312 0.101 84.044365 0.758 85.028343 0.258 86.003639 0.094 102.055 1.265 120.06562 0.626 END IONS BEGIN IONS TITLE=CCMSLIB00010132348 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=clioquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=QCDFBFJGMNKBDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132348 SCANS=2624 51.022991 0.867 56.964752 1.503 61.010677 1.07 62.963249 3.684 63.022953 1.277 65.038597 0.509 72.937241 0.504 75.022972 3.613 78.033859 1.327 79.021011 2.296 88.030792 0.93 89.038589 33.325001 90.033829 0.548 92.049522 2.313 96.044411 2.118 102.033875 4.877 103.041702 1.72 114.033836 1.069 115.041733 1.726 116.049522 16.171 120.044464 4.069 122.999672 0.671 124.007484 1.97 130.005554 0.794 130.02887 1.109 130.0401 1.467 133.052292 0.494 134.06012 21.492001 138.010605 10.224 141.0215 1.809 149.699524 0.843 149.706406 1.629 149.71434 1.793 149.716324 1.778 149.720291 1.47 149.723877 0.743 149.727219 0.868 149.730881 0.518 150.01062 2.391 151.018402 100.0 166.0056 47.348 173.522964 2.439 173.525803 1.106 173.530167 0.924 178.005661 1.383 179.013428 79.008003 186.935822 1.023 194.000519 41.749001 228.928696 1.328 246.938278 1.012 305.918579 20.301001 306.125275 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010132349 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=clioquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=QCDFBFJGMNKBDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132349 SCANS=2625 56.964752 2.868 61.010677 2.042 79.021011 4.381 134.060028 7.403 141.0215 3.452 151.018311 100.0 173.530167 1.763 179.013412 68.308998 186.935822 1.953 194.000595 13.224 228.928696 2.534 246.938278 1.931 305.918579 38.740002 306.125275 3.991 END IONS BEGIN IONS TITLE=CCMSLIB00010132350 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=clioquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=QCDFBFJGMNKBDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132350 SCANS=2626 56.964752 2.868 61.010639 1.962 79.021072 4.094 134.060028 7.403 151.01828 100.0 179.01326 50.081001 186.935822 1.953 194.000168 5.238 END IONS BEGIN IONS TITLE=CCMSLIB00010132351 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=clioquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=QCDFBFJGMNKBDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132351 SCANS=2627 79.020866 8.22 141.0215 8.909 173.530167 4.55 179.013184 13.835 194.0009 4.829 228.928696 6.541 246.938278 4.983 305.918396 100.0 306.125275 10.303 END IONS BEGIN IONS TITLE=CCMSLIB00010132352 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=clioquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=QCDFBFJGMNKBDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132352 SCANS=2628 61.010712 2.99 79.021057 6.413 151.018417 53.862999 179.01355 100.0 194.000717 19.358999 305.919495 11.466 END IONS BEGIN IONS TITLE=CCMSLIB00010132353 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132353 SCANS=2629 41.0261 2.041 41.507805 0.294 42.033924 1.645 43.029163 4.842 44.979408 25.538 45.987274 0.581 46.995087 0.428 52.018227 0.472 53.026058 0.624 53.038609 8.83 54.033897 1.024 55.029114 4.894 56.013092 3.373 56.979401 27.702999 57.02092 2.725 57.044849 0.285 58.028809 0.342 58.982456 2.013 58.995018 1.302 59.990276 3.728 65.038422 1.123 66.021271 0.467 67.029099 1.844 67.041771 0.322 67.054321 0.661 68.013115 1.75 68.036926 2.016 68.979362 1.708 69.044624 2.973 69.98719 10.071 70.028755 0.518 70.982452 2.763 70.995049 0.971 71.990234 8.911 72.998085 1.535 74.005806 1.597 74.989952 1.553 78.033607 1.537 79.029129 0.552 80.036926 2.328 80.0494 15.064 81.044785 1.218 81.974602 0.684 82.040024 0.362 82.06488 0.602 82.982445 7.859 83.990265 16.35 84.002869 0.367 84.055672 2.084 84.998131 1.004 86.005936 3.344 87.001198 0.789 90.000763 1.11 92.036987 0.374 92.049194 1.628 93.044823 0.336 93.057014 0.571 94.040009 15.162 94.052689 0.294 94.065117 1.365 94.995018 1.075 95.024071 1.908 95.047836 1.095 95.990311 2.27 96.044289 0.925 96.055573 2.757 96.998108 17.040001 97.010582 5.727 97.039711 1.493 97.993378 4.454 98.005966 2.684 99.00116 9.4 99.013863 0.345 99.985046 3.28 100.009018 5.336 101.016884 1.134 102.000832 2.625 104.049072 0.733 105.044838 0.907 106.028458 1.181 106.039993 0.647 106.052345 0.888 107.047874 0.782 107.06041 1.285 108.044449 0.875 108.055695 0.739 109.010696 0.888 110.059883 0.991 111.001244 1.732 112.009026 1.219 113.016876 7.794 114.000969 0.456 114.996155 0.545 116.027802 2.2 119.060448 2.978 120.044388 1.233 120.055695 0.807 120.068604 0.679 121.05101 0.521 121.076324 0.801 122.058731 0.757 123.001228 1.884 123.013992 0.701 123.018974 0.494 124.009026 41.303001 124.011223 0.477 124.021538 3.713 124.050545 10.009 125.00164 0.298 125.004288 18.979 125.016869 2.868 126.00666 0.35 126.009445 0.352 126.012093 71.292 126.014397 0.965 126.01757 0.57 126.02121 1.192 126.024673 1.665 126.036186 0.704 126.054733 1.283 126.996078 0.507 127.019943 9.236 127.980141 1.377 128.02774 1.463 131.981171 0.816 133.039703 0.61 134.058807 0.94 135.055374 1.746 136.021667 3.491 137.016998 0.59 138.012238 3.331 138.037155 1.056 138.996216 2.147 139.019958 12.481 140.027863 0.408 140.045639 0.684 141.011932 0.496 142.007111 12.284 142.973373 0.861 144.022797 4.299 145.00679 1.341 147.055374 1.63 149.004272 0.474 149.694061 0.362 149.697739 0.33 149.701004 0.598 149.705399 0.792 149.709076 1.03 149.713318 1.202 149.715881 1.649 149.718414 1.0 149.72052 1.079 149.725189 0.914 149.728668 0.701 149.732803 0.315 149.736618 0.311 151.061707 0.322 152.016556 43.523998 152.020294 0.313 152.027847 4.384 152.033096 0.819 153.023209 0.478 153.03566 1.571 153.048187 0.419 154.00708 1.959 155.014847 1.002 155.038712 0.591 156.022766 7.29 157.984238 0.44 164.016586 1.35 165.023117 1.121 166.022583 0.572 166.030975 75.052002 167.039261 0.728 167.98111 0.661 168.040619 0.331 170.002182 0.323 170.027298 23.579 171.033783 3.9 173.520172 0.856 173.521881 0.519 173.523895 1.109 173.529114 0.704 179.027283 0.767 179.04538 1.009 180.022964 7.602 181.01828 2.609 181.043381 0.87 182.002258 0.943 182.02597 6.603 183.033829 68.175003 184.0177 0.525 187.02861 1.095 193.01825 0.666 198.003372 0.649 198.020554 0.958 199.028778 7.611 199.053009 0.848 199.995361 0.604 207.022507 2.238 207.041473 0.995 208.995499 0.331 209.013229 37.098999 210.021027 8.636 211.029251 3.3 211.995026 0.68 213.00293 4.984 225.998367 1.392 226.998505 0.669 227.006134 1.177 227.018829 0.324 227.023849 100.0 240.99791 0.37 243.000916 6.047 245.016205 0.962 252.98494 1.158 253.99295 0.786 270.996185 9.248 291.039825 0.645 396.043762 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010132354 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132354 SCANS=2630 43.029076 0.599 44.979267 12.39 53.038486 3.198 55.028908 1.469 56.012943 2.066 57.020767 1.216 58.994984 0.752 59.990135 1.553 65.038422 1.123 67.054321 0.661 69.044525 2.973 71.990067 4.909 74.005623 1.597 78.033607 1.537 80.049301 12.49 82.06488 0.602 83.990089 2.19 90.000595 1.021 92.049194 1.628 93.057014 0.571 94.065117 1.365 96.044289 0.925 96.055496 2.757 97.01049 5.727 99.000992 5.583 99.984978 3.28 100.009117 0.607 102.000832 2.625 104.049072 0.733 105.044838 0.907 106.028458 1.181 106.052345 0.888 107.06041 1.285 108.044449 0.875 109.010696 0.888 110.059883 0.991 113.01683 1.715 116.027855 0.996 119.060448 2.978 120.044388 1.233 120.068604 0.679 121.076324 0.801 123.013992 0.701 124.009041 1.439 124.021484 3.713 124.050507 10.009 125.004196 7.502 126.012047 61.459999 126.02121 1.192 126.035439 0.704 126.054733 1.283 127.019928 3.832 128.027634 0.784 131.981171 0.816 133.039703 0.61 135.055374 1.746 136.021667 3.491 138.012512 0.827 138.037155 1.056 138.996155 0.742 139.020264 0.76 142.007156 12.284 142.973373 0.861 144.022827 3.834 147.055405 1.63 152.016556 17.263 152.027771 1.219 152.033096 0.819 154.006912 0.672 156.022873 1.345 164.016586 1.35 166.031219 8.596 167.039261 0.728 167.98111 0.661 170.027298 23.579 171.033829 3.9 173.519318 0.856 173.522537 0.96 173.524094 1.109 173.529114 0.704 179.027283 0.767 179.04538 1.009 180.022995 7.602 181.018402 1.046 181.043381 0.87 182.026154 4.987 183.033844 11.311 187.02861 1.095 193.01825 0.666 198.00351 0.63 198.020554 0.958 199.028809 7.611 199.053009 0.848 199.995483 0.604 207.022507 2.238 207.041473 0.995 209.013275 10.224 210.020981 4.637 211.029251 3.3 211.994934 0.68 213.00296 4.984 225.998657 0.9 226.998505 0.669 227.023849 100.0 243.000946 6.047 245.016205 0.962 252.984528 0.635 270.996246 9.248 291.039825 0.645 396.043762 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010132355 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132355 SCANS=2631 43.029076 0.975 44.979267 20.159 53.038486 5.204 55.028908 2.39 56.012943 3.362 57.020767 1.979 58.994984 1.223 59.990135 2.526 65.038422 1.827 67.054321 1.075 69.044525 4.838 71.990067 7.987 74.005623 2.598 78.033607 2.5 80.049301 20.322001 82.06488 0.98 83.990089 3.563 90.000595 1.662 92.049194 2.649 93.057014 0.93 94.065117 2.222 96.044289 1.505 96.055496 4.485 97.01049 9.318 99.000992 9.085 99.984978 5.337 100.009117 0.988 102.00071 4.271 104.049072 1.193 105.044838 1.476 106.028458 1.922 106.052345 1.446 107.06041 2.091 108.044426 1.418 109.010696 1.444 110.059883 1.612 113.01683 2.79 116.027603 1.527 119.060448 4.846 120.044388 2.005 120.068604 1.105 123.013992 1.14 124.009041 2.342 124.021484 6.042 124.050507 16.285 125.004196 12.206 126.012001 100.0 126.02121 1.94 126.054298 0.965 127.019928 6.235 128.02774 1.2 131.981171 1.328 133.039703 0.992 135.055374 2.84 136.021667 5.68 138.012512 1.345 138.036972 1.236 138.996155 1.207 139.020264 1.236 142.007111 19.987 142.973373 1.401 144.022797 6.238 147.055222 2.652 152.016541 28.089001 152.027771 1.984 154.006912 1.093 156.022873 2.189 164.016434 1.734 166.031113 13.987 167.039261 1.184 167.98111 1.076 173.523041 1.555 173.529114 1.145 179.027283 1.249 180.022995 12.368 182.026077 8.115 183.034256 3.326 193.01825 1.083 198.00351 1.025 199.995483 0.983 209.013641 1.105 210.020905 1.179 211.029434 3.381 211.994934 1.107 213.003387 4.659 225.998657 1.464 END IONS BEGIN IONS TITLE=CCMSLIB00010132356 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132356 SCANS=2632 102.0009 1.458 108.044357 0.875 116.028023 0.749 126.012161 24.379999 126.054359 0.615 138.03743 0.906 144.023041 1.785 152.016678 5.528 164.016556 0.7 166.031876 0.792 170.027405 22.087 171.033813 3.269 173.519608 0.856 173.522537 0.96 179.045914 0.649 181.018204 0.84 181.043564 0.744 182.026245 2.915 183.033875 6.327 187.028946 1.095 198.020508 0.958 199.02887 7.611 207.022842 1.61 207.041443 0.995 209.013321 6.747 210.02095 2.608 211.029556 1.435 213.002884 2.923 226.998505 0.669 227.023926 100.0 243.001144 4.44 245.016144 0.827 270.996368 9.248 396.043854 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010132357 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132357 SCANS=2633 102.000923 2.963 108.044571 1.029 116.027969 1.349 121.076324 1.085 126.012054 46.923 126.035439 0.954 126.055107 1.739 128.027542 1.062 138.037033 1.431 142.00769 1.407 144.022736 4.515 147.055893 0.859 152.016541 16.398001 152.033096 1.11 164.016708 1.83 166.031464 2.443 170.027191 31.955 171.033829 5.286 173.519028 1.149 173.524994 1.503 179.045029 1.368 181.01857 1.417 181.043213 1.179 182.026199 5.677 183.033737 15.329 187.028229 1.356 198.020599 1.18 199.028748 9.362 199.053009 1.15 207.022263 3.033 207.041519 1.298 209.013214 13.856 210.021011 6.284 211.028992 4.473 213.002747 6.754 227.023727 100.0 243.000793 8.195 245.016251 1.303 252.984528 0.861 270.996124 10.477 291.039825 0.874 396.043243 1.476 END IONS BEGIN IONS TITLE=CCMSLIB00010132358 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132358 SCANS=2634 43.029076 0.975 44.979256 20.159 53.03846 5.204 55.028908 2.39 56.012943 3.362 57.020767 1.979 58.994984 1.223 59.990135 2.526 65.038422 1.827 67.054321 1.075 69.044525 4.838 71.990044 7.987 74.005623 2.598 78.033607 2.5 80.049294 20.322001 82.06488 0.98 83.990089 3.563 90.000595 1.662 92.049194 2.649 93.057014 0.93 94.065117 2.222 96.044289 1.505 96.055443 4.485 97.010498 9.318 99.000969 9.085 99.98497 5.337 100.009117 0.988 102.00071 4.271 104.049072 1.193 105.044838 1.476 106.028458 1.922 106.052345 1.446 107.06041 2.091 108.044426 1.418 109.010696 1.444 110.059883 1.612 113.01683 2.79 116.027603 1.527 119.060448 4.846 120.044388 2.005 120.068604 1.105 123.013992 1.14 124.009041 2.342 124.021515 6.042 124.050507 16.285 125.004219 12.206 126.012001 100.0 126.02121 1.94 126.054298 0.965 127.01989 6.235 128.02774 1.2 131.981171 1.328 133.039703 0.992 135.055374 2.84 136.021622 5.68 138.012512 1.345 138.036972 1.236 138.996155 1.207 139.020264 1.236 142.007111 19.987 142.973373 1.401 144.022736 6.238 147.055222 2.652 152.016571 28.089001 152.027771 1.984 154.006912 1.093 156.022873 2.189 164.016434 1.734 166.031128 13.987 167.039261 1.184 167.98111 1.076 173.523041 1.555 179.027283 1.249 180.023056 12.368 182.026138 8.115 183.034256 3.326 193.01825 1.083 198.00351 1.025 199.995483 0.983 209.013641 1.105 210.020905 1.179 211.029434 3.381 211.994934 1.107 213.003387 4.659 225.998657 1.464 END IONS BEGIN IONS TITLE=CCMSLIB00010132359 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132359 SCANS=2635 102.0009 1.458 108.044357 0.875 116.028023 0.749 126.012222 24.379999 126.054359 0.615 138.03743 0.906 144.023041 1.785 152.016724 5.528 164.016556 0.7 166.031876 0.792 170.027466 22.087 171.033813 3.269 173.522537 0.96 179.045914 0.649 181.018204 0.84 181.043564 0.744 182.026245 2.915 183.033905 6.327 187.028946 1.095 198.020508 0.958 199.02887 7.611 207.022842 1.61 207.041443 0.995 209.013382 6.747 210.02095 2.608 211.029556 1.435 213.002884 2.923 227.023911 100.0 243.001144 4.44 245.016144 0.827 270.996277 9.248 396.043579 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010132360 PEPMASS=396.043 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=MCE-DRUG NAME=cefdinir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 INCHIAUX=RTXOFQZKPXMALH-GHXIOONMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132360 SCANS=2636 102.000923 2.963 108.044571 1.029 116.027969 1.349 121.076324 1.085 126.012085 46.923 126.035439 0.954 126.055107 1.739 128.027542 1.062 138.037033 1.431 142.00769 1.407 144.022736 4.515 147.055893 0.859 152.016556 16.398001 152.033096 1.11 164.016708 1.83 166.031464 2.443 170.027206 31.955 171.033829 5.286 173.524994 1.503 179.045029 1.368 181.01857 1.417 181.043213 1.179 182.026199 5.677 183.033752 15.329 187.028229 1.356 198.020599 1.18 199.028687 9.362 199.053009 1.15 207.022263 3.033 207.041519 1.298 209.013229 13.856 210.02095 6.284 211.028992 4.473 213.002792 6.754 227.023712 100.0 243.000793 8.195 245.016251 1.303 252.984528 0.861 270.995972 10.477 291.039825 0.874 396.043243 1.476 END IONS BEGIN IONS TITLE=CCMSLIB00010132361 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132361 SCANS=2637 42.033955 0.756 44.049538 5.036 46.065132 10.337 55.017864 3.315 58.06514 29.006001 65.038544 1.153 68.04953 0.861 70.065109 5.097 83.012718 5.146 84.044357 2.178 86.059982 10.468 91.05423 2.262 95.04921 1.086 98.060005 61.172001 109.028389 3.514 115.054306 2.089 117.069946 1.626 119.085335 5.276 120.088654 2.625 123.007629 2.234 125.023155 2.276 126.046425 0.774 126.055008 7.671 127.054283 10.549 128.070633 2.765 129.069992 1.038 137.023361 3.423 145.064865 11.709 149.705994 1.182 149.709564 1.051 149.711853 1.494 149.714951 6.637 149.717133 3.674 149.719803 1.889 149.724472 0.827 149.728241 1.247 152.070511 4.235 153.018417 4.155 154.049896 15.566 155.049225 1.403 155.060562 2.058 157.065018 0.846 169.013672 2.04 172.060699 7.493 173.05983 4.011 173.51593 2.348 173.518417 2.073 173.521591 1.821 173.523544 3.064 173.526077 2.95 173.530304 2.252 174.06749 2.87 175.075241 1.814 178.997833 1.28 180.06572 7.212 185.059998 2.358 187.075455 5.637 195.080566 1.985 198.076019 3.416 201.054871 100.0 208.060822 4.885 211.075729 9.227 212.047195 1.853 213.055008 22.653999 223.075821 3.281 226.07132 13.853 227.070877 1.92 235.07579 3.384 237.055313 1.96 239.070602 11.165 240.042252 2.691 242.057785 1.097 251.070282 3.42 254.057861 1.948 255.06424 2.366 257.04422 2.745 257.080017 2.75 258.052368 3.753 263.070648 3.646 267.065369 6.717 268.03717 15.793 270.05307 1.734 279.065826 5.597 283.060669 29.448999 285.077271 2.48 294.052765 0.949 301.071442 5.384 307.060333 2.955 322.048218 2.974 335.055511 1.081 337.070862 4.81 350.04245 9.099 363.050537 0.84 365.065979 2.232 381.061188 4.489 408.107544 2.207 426.118958 50.094002 443.145081 17.445 444.129395 11.653 461.154877 7.369 END IONS BEGIN IONS TITLE=CCMSLIB00010132362 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132362 SCANS=2638 44.049511 5.036 46.06509 10.337 55.01783 3.315 58.065128 29.006001 70.065079 5.097 83.01268 5.146 84.044327 2.178 86.059952 10.468 98.059967 61.172001 109.028389 3.514 119.085091 4.495 120.0886 2.625 123.007629 2.234 125.023064 2.276 126.054993 7.671 128.070633 2.765 137.0233 3.423 145.064819 10.077 152.07048 4.235 153.018478 4.155 154.049759 9.216 169.013809 2.04 172.060699 7.493 173.059738 4.011 173.51593 2.348 173.518417 2.073 173.525879 2.95 173.530304 2.252 174.06749 2.87 175.075241 1.814 180.065689 7.212 185.059998 2.358 187.075348 5.637 195.08046 1.985 198.075577 3.416 201.05484 100.0 208.060883 4.885 211.075745 9.227 213.054993 22.653999 223.075943 3.281 226.07132 9.563 227.071091 1.92 235.075851 3.384 237.055328 1.96 239.070557 11.165 240.042374 2.691 251.070038 3.42 254.058151 1.948 255.06424 2.366 257.043945 2.745 257.080017 2.75 258.052307 3.753 263.070679 3.646 267.065216 6.717 268.037201 15.793 270.05307 1.734 279.065857 5.597 283.060608 29.448999 285.077271 2.48 301.071442 5.384 307.060211 2.955 322.048218 2.974 337.07019 2.085 350.04245 9.099 381.061951 2.717 408.107483 2.207 426.119171 50.094002 443.145142 17.445 444.129486 11.653 461.154877 7.369 END IONS BEGIN IONS TITLE=CCMSLIB00010132363 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132363 SCANS=2639 154.04982 76.533997 173.51593 41.952999 201.054611 54.278 226.071609 100.0 426.120178 61.027 END IONS BEGIN IONS TITLE=CCMSLIB00010132364 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132364 SCANS=2640 44.049511 5.036 46.065147 10.337 55.01783 3.315 58.065128 29.006001 70.065079 5.097 83.01268 5.146 84.044327 2.178 86.059952 10.468 98.059967 61.172001 109.028389 3.514 119.085472 3.373 123.007629 2.234 125.023064 2.276 126.054993 7.671 128.070633 2.765 137.0233 3.423 145.064819 10.077 152.07048 4.235 153.018478 4.155 154.050034 9.216 169.013809 2.04 172.060699 7.493 173.059738 4.011 173.518417 2.073 173.530304 2.252 174.06749 2.87 175.075241 1.814 180.065689 7.212 185.059998 2.358 187.075348 5.637 195.08046 1.985 198.075577 3.416 201.054855 100.0 208.060883 4.885 211.075745 9.227 213.054993 22.653999 223.075943 3.281 226.070618 1.689 227.071091 1.92 235.075851 3.384 237.055328 1.96 239.070557 11.165 240.042374 2.691 251.070038 3.42 254.058151 1.948 255.06424 2.366 257.043945 2.745 257.080017 2.75 258.052307 3.753 263.070679 3.646 267.065216 6.717 268.037201 15.793 270.05307 1.734 279.065857 5.597 283.060608 29.448999 285.077271 2.48 301.071442 5.384 307.060211 2.955 322.048218 2.974 337.07019 2.085 350.04245 9.099 END IONS BEGIN IONS TITLE=CCMSLIB00010132365 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132365 SCANS=2641 119.084892 9.95 173.525284 7.22 226.07106 5.732 426.118774 100.0 443.144928 47.109001 444.128998 31.466999 461.154907 19.9 END IONS BEGIN IONS TITLE=CCMSLIB00010132366 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132366 SCANS=2642 46.064964 8.941 119.084976 8.974 120.0886 5.239 154.049271 11.487 173.526413 5.889 201.054581 8.037 226.071335 19.09 381.061951 5.423 408.107483 4.405 426.119385 100.0 443.145691 12.879 444.130096 18.636999 461.154694 3.919 END IONS BEGIN IONS TITLE=CCMSLIB00010132367 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132367 SCANS=2643 44.049511 5.036 46.065147 10.337 55.01783 3.315 58.065128 29.006001 70.065079 5.097 83.01268 5.146 84.044327 2.178 86.059952 10.468 98.059967 61.172001 109.028389 3.514 119.085472 3.373 123.007629 2.234 125.023064 2.276 126.054993 7.671 128.070633 2.765 137.0233 3.423 145.064819 10.077 152.07048 4.235 153.018478 4.155 154.050003 9.216 169.013809 2.04 172.060699 7.493 173.059738 4.011 173.530304 2.252 174.06749 2.87 175.075241 1.814 180.065689 7.212 185.059998 2.358 187.075348 5.637 195.08046 1.985 198.075577 3.416 201.054825 100.0 208.060883 4.885 211.075745 9.227 213.054947 22.653999 223.075943 3.281 226.070618 1.689 227.071091 1.92 235.075851 3.384 237.055328 1.96 239.070557 11.165 240.042374 2.691 251.070038 3.42 254.058151 1.948 255.06424 2.366 257.043945 2.745 257.080017 2.75 258.052307 3.753 263.070679 3.646 267.065216 6.717 268.037018 15.793 270.05307 1.734 279.065857 5.597 283.060547 29.448999 285.077271 2.48 301.071442 5.384 307.060211 2.955 322.048218 2.974 337.07019 2.085 350.042511 9.099 END IONS BEGIN IONS TITLE=CCMSLIB00010132368 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010132368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132368 SCANS=2644 46.064964 8.941 119.084976 8.974 120.0886 5.239 154.049271 11.487 173.526321 5.889 201.054581 8.037 226.071274 19.09 381.061951 5.423 408.107483 4.405 426.119202 100.0 443.145691 12.879 444.130096 18.636999 461.154694 3.919 END IONS BEGIN IONS TITLE=CCMSLIB00010132369 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132369 SCANS=2645 42.03392 17.186001 44.049572 3.199 54.033855 1.778 56.049461 18.546 58.064968 23.070999 69.044739 2.013 70.065048 29.450001 72.080719 3.625 77.038574 2.07 80.049377 4.88 82.065094 1.366 83.060387 6.513 84.068016 4.764 91.054169 5.087 94.065109 1.743 95.049171 2.122 97.075974 9.421 98.083839 25.263 99.091599 41.535999 100.099358 4.938 103.054314 2.004 104.049332 3.073 105.033371 5.422 105.04451 3.421 109.076042 7.323 111.091667 8.225 118.041069 4.387 118.065109 1.425 119.049057 13.66 119.085457 8.402 120.089073 2.89 121.075981 5.014 129.057419 2.16 131.049255 3.336 131.060287 19.604 132.044556 1.725 132.068192 5.316 135.09166 4.072 149.713364 3.57 149.716309 11.517 152.062119 9.475 158.059692 2.781 165.070114 7.99 166.077805 1.696 167.085815 2.547 169.065125 1.344 173.082092 3.721 173.521469 3.166 173.52507 5.692 173.528168 4.742 174.092194 3.393 176.062408 2.178 177.057739 2.089 177.070007 4.067 178.065247 3.53 178.077881 17.978001 179.073212 9.399 179.085632 3.087 189.138763 9.054 190.065247 2.914 191.072952 1.442 192.068329 1.374 192.080948 3.219 193.088776 8.628 194.096649 14.428 203.073349 7.555 204.080872 3.754 205.076187 2.083 206.084 7.545 207.068069 2.083 208.075882 1.967 216.068314 1.848 217.076279 2.238 217.134064 31.403999 218.084122 2.219 219.09201 4.38 220.087372 1.374 221.107803 20.556 222.068512 2.514 222.091766 100.0 223.099731 15.084 226.072433 3.184 227.075577 2.371 229.076462 1.785 238.110382 7.773 247.087265 29.1 264.113861 18.961 265.097839 13.146 274.097382 2.856 290.130096 6.451 366.170715 2.764 377.14035 2.158 378.136566 7.249 379.143738 6.315 394.168213 34.470001 494.268127 26.844999 END IONS BEGIN IONS TITLE=CCMSLIB00010132370 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132370 SCANS=2646 56.049335 19.993999 58.064953 42.022999 70.064896 40.716999 72.080681 6.603 80.049377 8.889 84.067833 8.678 91.054092 6.22 97.075882 17.159 98.083763 23.273001 99.091515 75.656998 100.099358 8.995 104.049332 5.597 105.033195 8.365 105.04451 6.231 109.076042 4.186 111.09166 14.982 118.041069 7.99 119.049057 24.882 119.085457 15.304 120.089073 5.264 121.075981 9.133 131.060287 35.709 132.068192 9.683 135.091522 4.823 149.716904 5.426 158.059341 5.065 173.082092 6.777 173.525146 8.449 173.528168 8.638 174.092194 6.181 189.138779 16.490999 194.096695 19.205 206.083862 10.205 217.134354 44.986 221.10788 16.813 222.068512 4.579 222.09198 100.0 223.099884 27.476 226.072433 5.8 227.075577 4.319 238.110382 14.158 247.087265 53.004002 264.113861 34.537998 265.097839 23.945 274.097382 5.203 290.130096 11.751 366.170715 5.034 377.14035 3.93 378.136566 13.203 379.143738 11.502 394.168213 62.786999 494.268127 48.897999 END IONS BEGIN IONS TITLE=CCMSLIB00010132371 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132371 SCANS=2647 56.049309 19.993999 58.064911 42.022999 70.064842 40.716999 72.080528 6.603 80.049248 8.889 84.067833 8.678 91.054092 6.22 97.075836 9.401 98.08371 17.441999 99.091469 42.078999 104.049332 5.597 105.033134 8.365 105.04451 6.231 111.091553 11.47 118.041069 7.99 119.049034 24.882 119.08551 9.188 121.075912 9.133 131.060257 35.709 132.068192 9.683 158.059341 5.065 173.082092 6.777 173.528625 7.838 194.096695 19.205 206.083862 10.205 221.10791 16.813 222.091888 100.0 223.099747 27.476 238.110382 14.158 247.087311 53.004002 264.113708 34.537998 265.097931 23.945 274.097382 5.203 290.129608 11.751 366.170715 5.034 378.136566 13.203 379.144165 11.502 394.16806 15.612 END IONS BEGIN IONS TITLE=CCMSLIB00010132372 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132372 SCANS=2648 99.091324 14.822 119.085541 31.299 120.089157 10.765 149.716904 11.096 173.52774 17.665001 217.134323 82.780998 394.16864 49.476002 494.268127 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132373 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132373 SCANS=2649 56.049374 20.937 58.065018 34.113998 70.064972 41.901001 72.080925 5.282 80.049599 6.81 97.075912 22.68 98.083801 30.761 99.091553 100.0 100.099358 11.889 105.033325 5.137 109.076042 5.532 111.091736 19.802999 119.049088 30.135 119.085304 14.459 120.088982 6.658 121.076088 7.389 131.060364 18.035999 135.091522 6.375 173.525146 11.168 174.092194 8.169 189.138779 21.797001 217.134384 59.459999 221.107834 13.32 222.068512 6.052 222.092102 91.039001 223.10025 14.32 226.072433 7.666 227.075577 5.709 247.087051 16.464001 264.114166 24.344 265.097717 23.959999 290.130615 15.312 377.14035 5.195 379.143219 12.18 394.168091 82.988998 END IONS BEGIN IONS TITLE=CCMSLIB00010132374 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132374 SCANS=2650 40.564877 1.997 80.049492 4.841 94.028763 4.077 98.999626 4.499 103.054329 1.177 108.044464 5.647 109.052284 4.708 115.054298 5.351 120.044296 1.664 130.065231 3.609 140.04953 4.808 142.065277 1.431 144.021088 2.433 144.055756 1.315 149.704727 1.228 149.712234 2.489 149.716019 8.119 149.718781 2.897 149.726059 2.263 154.005402 4.533 155.000839 1.406 155.060486 1.732 156.067993 1.117 157.076141 4.037 158.060104 1.11 167.060471 3.115 169.016525 2.301 170.060226 3.898 173.515503 2.844 173.521149 5.339 173.524231 5.422 173.526749 2.817 173.533813 2.157 179.060364 1.201 183.079391 3.543 184.063065 1.395 185.071136 3.339 194.071503 2.161 195.05545 4.764 196.062988 1.351 196.08699 3.016 197.071213 1.95 206.071548 3.34 207.079437 6.533 208.087372 1.11 209.071289 1.353 210.066437 6.015 210.078995 1.877 211.074295 5.945 212.082153 4.698 219.09198 1.1 222.06633 2.907 229.076462 1.53 231.079422 1.383 234.066544 3.654 235.074402 10.804 236.082047 3.904 241.040436 1.674 244.02742 19.802999 244.08728 1.662 245.095078 1.389 246.102921 3.001 247.086914 3.163 248.082169 1.355 248.094421 1.624 249.089859 1.107 256.087219 2.627 260.081696 1.123 262.060913 1.383 269.035431 2.465 270.043213 9.019 271.051086 18.136999 273.089966 1.798 274.0979 6.971 275.105774 4.459 276.101105 1.531 284.082581 1.361 286.097931 5.436 298.038086 2.786 301.108734 6.134 302.09256 2.482 305.047424 1.842 311.093231 2.703 314.092468 1.088 322.074371 25.743 323.057037 2.673 327.08783 2.025 328.095856 2.35 329.103485 16.725 330.111115 2.146 336.053375 1.624 337.061707 2.247 337.085541 1.931 338.069153 1.612 349.061035 12.194 350.068939 56.474998 350.115112 1.929 351.076721 29.756001 364.084442 1.094 365.079987 100.0 379.095917 21.148001 393.110535 2.742 581.145081 15.304 END IONS BEGIN IONS TITLE=CCMSLIB00010132375 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132375 SCANS=2651 40.565163 2.285 173.515503 3.253 173.520477 6.108 173.525696 5.852 173.533813 2.467 244.026917 2.948 271.051208 3.668 322.074371 9.162 323.057037 3.057 329.103455 5.019 337.062012 2.57 349.06076 11.148 350.068909 36.481998 350.115112 2.206 351.076569 34.042 365.080048 100.0 379.095917 24.194 393.110535 3.136 581.145081 17.507999 END IONS BEGIN IONS TITLE=CCMSLIB00010132376 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132376 SCANS=2652 173.515503 4.25 173.51976 6.963 173.533813 3.222 244.026917 3.851 271.051208 4.791 322.074371 11.966 323.057037 3.993 329.103455 6.555 337.062012 3.357 349.060913 4.646 350.068878 36.748001 351.076721 44.463001 365.079987 100.0 379.095459 11.108 END IONS BEGIN IONS TITLE=CCMSLIB00010132377 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132377 SCANS=2653 173.520401 34.889 173.525696 33.424 581.145081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132378 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132378 SCANS=2654 40.565163 2.285 173.518631 3.782 173.521255 5.555 349.06073 11.148 350.068909 36.481998 350.115112 2.206 351.076111 9.061 365.080078 100.0 379.096039 24.194 393.110535 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010132379 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132379 SCANS=2655 173.515503 4.25 173.533813 3.222 244.026917 3.851 271.051208 4.791 322.07428 11.966 323.057037 3.993 329.103058 6.555 337.062012 3.357 349.060913 4.646 350.068695 36.748001 351.076569 44.463001 365.079865 100.0 379.09494 11.108 END IONS BEGIN IONS TITLE=CCMSLIB00010132381 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132381 SCANS=2657 40.563354 2.104 40.565163 2.285 173.518631 3.782 349.060577 11.148 350.068726 36.481998 351.076141 9.061 365.079834 100.0 379.0961 24.194 393.110535 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010132382 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132382 SCANS=2658 41.026077 0.115 42.01009 0.079 42.033905 0.317 43.041718 0.21 44.049561 0.146 53.01347 0.332 55.012691 0.055 55.017868 50.383999 55.020168 0.242 55.022587 0.052 56.049507 1.467 58.065136 21.665001 58.067913 0.103 68.049492 0.132 69.033501 0.037 110.060371 0.044 112.059395 0.039 112.065765 0.113 112.070168 0.183 112.075623 100.0 112.080177 0.987 112.083221 0.864 112.085625 0.065 112.089615 0.642 112.09359 0.471 112.099243 0.243 112.104355 0.101 149.701202 0.044 149.70697 0.045 149.709564 0.065 149.713074 0.132 149.716156 0.257 149.719238 0.163 149.722168 0.083 149.726471 0.065 173.514679 0.069 173.523087 0.152 173.526505 0.147 173.531952 0.075 END IONS BEGIN IONS TITLE=CCMSLIB00010132383 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132383 SCANS=2659 55.017754 5.206 55.020855 0.132 56.049351 0.175 58.064972 6.801 58.068447 0.166 112.065765 0.184 112.075516 100.0 112.083282 1.4 112.089615 1.039 112.09359 0.763 112.099243 0.393 112.104355 0.164 173.514679 0.112 173.522324 0.194 173.526306 0.239 173.531952 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010132384 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132384 SCANS=2660 55.017723 6.194 55.020855 0.157 56.049351 0.208 58.064968 8.091 58.068447 0.198 112.065765 0.218 112.0755 100.0 112.083305 1.282 112.089569 1.024 112.093727 0.834 112.099091 0.326 112.104355 0.195 173.514679 0.134 173.526352 0.284 173.531952 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010132385 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132385 SCANS=2661 55.01799 0.391 58.065022 0.405 112.075516 100.0 112.083321 1.4 112.089615 1.039 112.093529 0.763 112.09938 0.393 173.522018 0.194 173.527863 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010132386 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132386 SCANS=2662 55.017895 0.572 58.064999 0.735 112.075523 100.0 112.083214 1.304 112.089645 1.031 112.093521 0.771 112.099213 0.385 173.522659 0.188 173.524933 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010132387 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132387 SCANS=2663 55.017723 6.194 55.020855 0.157 56.049351 0.208 58.064968 8.091 58.068447 0.198 112.065765 0.218 112.0755 100.0 112.083305 1.282 112.089569 1.024 112.093727 0.834 112.099091 0.326 112.104355 0.195 173.526352 0.284 END IONS BEGIN IONS TITLE=CCMSLIB00010132388 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132388 SCANS=2664 55.01799 0.391 58.065022 0.405 112.075516 100.0 112.083321 1.4 112.089615 1.039 112.093529 0.763 112.09938 0.393 173.527863 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010132389 PEPMASS=508.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Remibrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132389 SCANS=2665 55.017895 0.572 58.064999 0.735 112.075516 100.0 112.083206 1.304 112.089645 1.031 112.093521 0.771 112.099213 0.385 173.524933 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010132390 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132390 SCANS=2666 41.026134 0.097 42.033886 12.062 43.017868 24.351999 43.019932 0.949 44.049561 3.439 45.268162 0.262 52.018238 0.194 54.021282 0.218 54.033871 0.365 56.049507 1.937 57.044792 0.132 66.021339 0.099 66.033875 0.116 67.029068 24.785999 67.031174 0.259 68.036896 1.425 69.044693 8.828 70.028793 0.155 71.060364 2.725 79.029099 0.764 81.008324 0.124 81.032158 0.366 81.044693 0.725 81.069763 0.372 82.052582 0.162 83.024033 0.099 83.05545 0.163 83.060318 3.693 84.080635 0.171 85.039619 0.154 85.076126 0.093 93.032135 0.163 93.044716 0.152 94.040024 1.141 95.02404 0.233 95.047821 0.926 96.055634 2.846 99.080437 22.146999 99.086777 0.374 107.024063 0.119 107.03524 0.163 108.047913 0.146 108.055634 8.972 109.039589 0.451 110.071274 8.705 111.055206 0.185 112.086945 7.122 113.034523 0.536 120.043205 0.136 120.055672 0.213 120.080933 0.234 121.050911 0.147 121.083969 0.196 122.058723 6.81 123.042725 1.486 135.066589 6.569 136.05098 0.094 137.08223 7.706 138.066223 10.31 138.069138 0.113 148.038055 0.609 149.023392 0.244 149.709 0.328 149.713394 0.102 149.715378 0.353 149.717804 0.145 149.725357 0.216 156.076813 3.581 163.061584 6.983 173.519577 0.162 173.522705 0.197 173.525116 0.191 181.034943 0.253 181.05722 0.131 181.060059 0.296 181.062592 0.684 181.064682 0.396 181.072174 100.0 181.07962 0.59 181.08577 0.808 181.10083 0.259 181.110138 0.338 193.071869 0.362 221.103516 0.364 279.145721 17.948 END IONS BEGIN IONS TITLE=CCMSLIB00010132391 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132391 SCANS=2667 42.033752 11.088 42.035877 0.324 43.017803 50.623001 43.019932 2.147 56.049324 1.107 67.028847 3.708 69.044479 5.002 81.044495 0.401 81.069763 0.841 83.05545 0.37 83.060143 5.652 84.080635 0.386 96.055481 1.238 99.080421 50.125999 99.086777 0.846 108.047913 0.331 108.055389 3.92 109.039162 0.497 110.071167 13.515 111.05484 0.42 112.086929 5.926 113.034454 0.714 120.080933 0.53 121.083969 0.444 122.058586 1.488 123.042656 0.795 135.066452 3.669 137.082123 6.027 138.066177 23.112 149.023392 0.552 149.709 0.743 149.725357 0.489 156.076797 8.106 163.061478 3.164 173.519577 0.367 173.522003 0.445 173.524567 0.433 181.034943 0.573 181.072174 100.0 181.086044 1.828 181.10083 0.586 181.110138 0.765 193.071869 0.818 221.103516 0.825 279.145721 40.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010132392 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132392 SCANS=2668 42.033745 21.902 42.035877 0.64 43.017735 100.0 43.019932 4.241 56.049324 2.186 67.028847 7.324 69.044479 9.882 81.044495 0.791 81.069763 1.661 83.05545 0.731 83.060135 11.165 84.080635 0.762 96.055481 2.446 99.080208 10.748 108.047913 0.653 108.055389 7.744 109.039162 0.982 110.071129 26.697001 111.05484 0.829 112.087021 0.989 113.034454 1.41 122.058586 2.94 123.042656 1.57 135.066452 7.247 137.082123 11.906 138.066132 45.655998 156.077072 1.301 163.061478 6.25 173.519577 0.725 181.07222 54.527 193.071991 1.616 END IONS BEGIN IONS TITLE=CCMSLIB00010132393 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132393 SCANS=2669 42.033901 0.69 43.017883 24.877001 81.069763 0.654 83.060204 1.003 99.080345 50.125999 99.086777 0.846 110.071198 5.413 112.086853 5.926 120.080994 0.459 121.083969 0.444 137.082031 0.483 138.066147 13.476 149.023117 0.389 156.076706 8.106 173.522003 0.445 181.034729 0.547 181.072052 100.0 181.086044 1.828 181.10083 0.586 181.110138 0.765 193.071716 0.703 221.103348 0.825 279.145355 6.602 END IONS BEGIN IONS TITLE=CCMSLIB00010132394 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132394 SCANS=2670 43.015877 0.413 43.017975 9.631 99.080536 50.241001 110.071564 1.032 112.087059 3.989 120.080887 0.632 138.066452 6.375 149.02359 0.658 149.709 0.886 149.725357 0.583 156.07695 4.667 173.524567 0.516 181.035156 0.683 181.072311 100.0 221.103806 0.589 279.145782 48.410999 END IONS BEGIN IONS TITLE=CCMSLIB00010132395 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132395 SCANS=2671 42.033741 21.902 42.035877 0.64 43.017735 100.0 43.019932 4.241 43.020981 3.203 56.049324 2.186 67.028847 7.324 69.044479 9.882 81.044495 0.791 81.069763 1.661 83.05545 0.731 83.060135 11.165 84.080635 0.762 96.055481 2.446 99.080208 10.748 108.047913 0.653 108.055389 7.744 109.039162 0.982 110.071121 26.697001 111.05484 0.829 112.087021 0.989 113.034454 1.41 122.058586 2.94 123.042656 1.57 135.066452 7.247 137.082123 11.906 138.066132 45.655998 156.077072 1.301 163.061478 6.25 173.519577 0.725 181.07222 54.527 193.071991 1.616 END IONS BEGIN IONS TITLE=CCMSLIB00010132396 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132396 SCANS=2672 42.033901 0.69 43.017891 24.877001 81.069763 0.654 83.060204 1.003 99.080353 50.125999 99.086777 0.846 110.071198 5.413 112.086853 5.926 120.080994 0.459 121.083969 0.444 137.082031 0.483 138.066147 13.476 149.023117 0.389 156.076706 8.106 173.522003 0.445 181.034729 0.547 181.072052 100.0 181.086044 1.828 181.10083 0.586 181.110138 0.765 193.071716 0.703 221.103348 0.825 279.145355 6.602 END IONS BEGIN IONS TITLE=CCMSLIB00010132397 PEPMASS=279.145 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=MCE-DRUG NAME=pentoxifylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 INCHIAUX=BYPFEZZEUUWMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132397 SCANS=2673 43.015877 0.413 43.017986 9.631 99.080551 50.241001 110.071564 1.032 112.087059 3.989 120.080887 0.632 138.066452 6.375 149.709 0.886 149.725357 0.583 156.07695 4.667 181.035156 0.683 181.072311 100.0 221.103806 0.589 279.145782 48.410999 END IONS BEGIN IONS TITLE=CCMSLIB00010132398 PEPMASS=304.146 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=MCE-DRUG NAME=Chlorphenoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132398 SCANS=2674 41.038696 0.047 41.267647 0.065 42.033913 4.207 43.01791 0.234 44.049557 3.446 44.519611 0.044 44.771362 0.045 45.022964 0.052 45.033573 6.1 45.987244 0.073 46.065205 2.583 46.995052 0.169 47.983006 0.088 48.990845 0.218 50.015148 2.992 51.022972 11.963 52.030796 0.785 53.002228 0.09 53.03862 0.729 53.763691 0.087 53.766041 0.248 55.01796 0.043 55.934414 0.217 56.049519 1.379 56.942226 0.096 57.05735 1.209 58.065086 0.13 61.010674 0.2 62.015102 0.145 62.018448 1.08 63.006428 0.207 63.022949 0.968 64.014244 0.902 65.038605 0.295 66.046402 0.125 67.054268 0.046 70.06514 2.473 71.072968 0.067 72.080757 22.059999 72.083084 0.241 72.937103 0.271 74.015114 1.291 74.952766 0.04 75.022957 15.47 75.025429 0.145 76.030754 3.4 77.038582 10.133 77.040794 0.142 78.046455 0.336 79.021202 0.159 81.016975 0.128 81.033539 0.064 84.98391 0.111 86.015129 0.276 87.022964 1.15 88.030785 0.151 89.038597 0.863 90.091232 19.004 90.093964 0.19 90.097557 0.329 90.10096 0.272 90.104019 0.173 90.947662 0.074 91.054276 3.344 93.033546 0.044 94.041344 0.065 95.049164 10.523 95.052727 0.113 98.01516 1.102 99.02298 0.507 100.030777 0.227 101.038651 3.4 101.922073 0.047 102.042473 0.123 102.046448 26.504999 102.050201 0.261 102.052704 0.046 103.049995 0.138 103.054245 32.285999 103.058037 0.287 103.060928 0.191 105.044762 1.668 110.015152 0.496 110.999649 0.177 111.022987 0.795 112.030846 0.079 113.038597 0.735 115.054291 1.111 118.924828 0.157 119.00106 0.103 119.049225 6.247 119.051338 0.083 119.054276 0.049 119.932556 0.09 120.001907 0.169 120.004501 0.049 120.920647 0.162 121.928314 0.045 122.01519 0.462 123.02298 0.393 124.030807 0.17 125.038635 0.256 126.046478 1.29 128.062073 0.077 129.010239 0.299 129.0448 5.908 133.948227 0.148 134.015198 0.092 134.956146 0.275 135.023041 0.145 135.944122 0.128 135.963882 0.044 136.007355 0.038 136.03093 0.099 136.952118 0.201 137.003952 0.059 137.009201 0.276 137.011719 0.181 137.01535 42.146999 137.018097 0.109 137.021378 0.3 137.025208 0.18 137.03894 0.603 137.959732 0.052 138.012573 0.26 138.046494 0.092 139.005859 0.261 139.054291 1.096 146.996109 0.089 147.996796 0.178 149.015533 0.096 149.713348 0.061 149.715759 0.204 149.718033 0.051 150.951126 0.112 151.054596 0.054 151.958801 0.098 152.062241 0.48 152.946808 0.069 153.070084 0.1 161.943573 0.116 163.054428 0.076 163.939423 0.098 164.062332 0.231 165.006775 0.157 165.05957 0.06 165.062622 0.218 165.070084 30.992001 165.078415 0.211 165.080536 0.089 166.007477 0.309 166.078186 0.056 169.065079 0.091 173.517593 0.089 173.522202 0.09 173.525253 0.104 173.534393 0.075 175.031494 0.05 176.0625 0.328 177.070175 0.627 178.068909 0.126 178.078018 17.502001 178.087326 0.117 178.946106 0.068 179.073746 0.074 179.07663 0.148 179.08577 23.864 179.089386 0.1 179.093033 0.138 179.095123 0.143 180.081421 0.081 180.086166 0.195 180.093582 26.673 180.097031 0.239 180.100891 0.141 180.102951 0.169 180.130859 0.113 180.941772 0.049 195.080734 0.063 197.096313 0.959 199.031433 0.476 200.039032 0.608 207.091919 0.18 213.046936 0.259 214.054794 0.057 215.013351 0.318 215.029495 0.08 215.040115 0.076 215.043076 0.094 215.046646 0.256 215.050049 0.499 215.0625 100.0 215.072021 0.69 215.074509 0.633 215.078262 0.206 215.08165 0.121 215.085373 0.049 215.088959 0.056 215.091705 0.082 215.098953 0.08 215.112 0.33 215.125641 0.155 223.944229 0.383 225.941254 0.367 226.012268 0.158 304.300568 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010132399 PEPMASS=304.146 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=MCE-DRUG NAME=Chlorphenoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132399 SCANS=2675 42.033936 0.289 44.049511 0.309 45.033546 0.385 46.065144 0.227 46.995052 0.179 53.763691 0.167 53.766727 0.179 55.934437 0.172 56.049549 0.191 58.065086 0.248 61.010761 0.159 62.018349 0.426 64.014206 0.343 70.065117 0.259 72.080559 3.988 72.937141 0.163 77.03875 0.163 79.021255 0.126 90.091064 29.961 90.097557 0.627 90.10096 0.519 90.104019 0.33 90.947762 0.134 91.054131 1.513 95.049141 0.823 101.038651 0.233 102.046356 5.291 103.054153 22.808001 103.061043 0.364 105.044525 0.261 119.049133 0.595 129.044647 0.881 136.95256 0.177 137.015228 30.589001 137.025192 0.344 137.040436 0.239 138.012741 0.162 161.943863 0.221 163.93959 0.187 165.069977 18.627001 173.517593 0.169 173.525055 0.198 173.534393 0.143 177.070084 0.269 178.077988 7.252 179.085709 21.309 180.093536 24.524 180.130859 0.215 197.096405 0.254 199.031723 0.454 200.038986 0.628 213.046936 0.307 215.013351 0.606 215.062561 100.0 215.111908 0.629 215.125641 0.296 223.944229 0.731 225.941254 0.699 226.012268 0.302 304.300568 0.701 END IONS BEGIN IONS TITLE=CCMSLIB00010132400 PEPMASS=304.146 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=MCE-DRUG NAME=Chlorphenoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132400 SCANS=2676 42.033936 0.944 44.049511 1.01 45.033543 1.257 46.065144 0.741 46.995052 0.586 55.934437 0.562 56.049549 0.625 58.065086 0.81 61.010761 0.518 62.018463 1.394 64.014313 1.121 70.065117 0.845 72.080666 13.038 72.937141 0.532 77.03875 0.534 79.021255 0.412 90.091263 14.598 90.947762 0.438 91.054131 4.947 95.049141 2.69 101.038651 0.761 102.046356 17.296 103.054153 74.563004 103.061043 1.189 105.044525 0.853 119.049133 1.945 129.044647 2.882 136.95256 0.579 137.015228 100.0 137.025192 1.124 137.040436 0.78 138.012741 0.53 165.069977 60.896 173.517593 0.553 173.534393 0.468 177.070084 0.88 178.077988 23.708 179.085709 69.662003 180.093536 80.172997 180.130859 0.704 197.096405 0.829 199.031723 1.484 200.038986 2.053 213.046936 1.003 215.062531 13.959 END IONS BEGIN IONS TITLE=CCMSLIB00010132401 PEPMASS=304.146 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=MCE-DRUG NAME=Chlorphenoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132401 SCANS=2677 53.76368 0.158 53.766727 0.186 62.018314 0.241 64.01429 0.199 72.08046 2.012 90.091049 31.360001 90.097603 0.657 90.100929 0.544 90.104019 0.345 137.015518 0.274 173.525055 0.207 179.085434 0.287 180.093887 0.349 215.013397 0.605 215.062576 100.0 215.112091 0.638 215.125641 0.31 223.944183 0.766 225.94133 0.732 226.011932 0.292 304.300262 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010132402 PEPMASS=304.146 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=MCE-DRUG NAME=Chlorphenoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132402 SCANS=2678 45.033554 0.162 53.763699 0.167 53.766731 0.179 62.018223 0.323 64.01403 0.291 72.08049 3.136 90.091042 24.128 90.097496 0.495 90.10099 0.398 90.104019 0.253 103.05423 0.384 137.015244 0.657 161.943863 0.221 163.93959 0.187 165.070694 0.18 179.085678 1.264 180.09343 1.187 215.013321 0.606 215.062546 100.0 215.11174 0.629 223.94429 0.467 225.941162 0.554 226.012589 0.302 304.300995 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010132403 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132403 SCANS=2679 61.010803 0.555 62.018654 0.72 79.021042 0.865 101.949928 0.868 119.960625 0.561 149.697342 0.41 149.706421 0.52 149.710403 0.932 149.713745 1.594 149.71611 2.077 149.718658 0.852 149.722702 0.602 149.725845 0.537 152.951736 0.708 153.057144 1.55 154.947052 1.161 165.070053 0.506 173.516815 0.67 173.521561 0.929 173.522339 0.702 173.524658 0.964 173.527557 0.888 176.062286 0.756 177.057571 1.522 177.069946 0.449 178.065216 0.781 178.077881 0.579 179.08577 0.613 189.057465 0.434 189.070023 0.393 190.065201 0.353 191.073044 2.601 192.080917 1.211 195.067917 0.471 197.974091 0.699 202.065353 0.489 203.073166 1.5 204.081009 7.55 205.052475 2.722 205.088882 1.985 206.060349 2.555 206.096619 2.027 207.0681 0.571 216.080994 1.164 217.088898 2.102 218.096634 1.024 219.068161 6.032 220.075958 4.175 221.083862 2.085 222.091766 0.899 223.063202 0.342 231.068176 1.666 232.075989 3.353 233.047424 0.378 233.083832 9.489 234.055267 0.855 234.09169 15.904 235.06311 2.358 235.099655 1.548 236.10733 1.812 244.076263 0.287 245.083725 1.309 246.055023 0.405 246.091568 2.967 247.063049 3.856 248.070831 6.925 248.107178 0.447 249.078705 14.914 250.086502 1.283 259.062805 0.534 260.070801 2.84 261.078644 4.013 262.086487 17.290001 263.057922 6.445 263.094543 2.8 264.102081 4.353 274.08667 3.608 275.058075 2.277 275.094604 6.436 276.06601 0.995 276.102386 0.881 277.07373 14.461 278.081665 33.228001 288.065948 1.908 289.073792 2.64 290.081635 9.499 291.089478 2.693 292.057983 0.627 292.077942 0.612 292.082458 0.478 292.089447 0.925 292.097321 83.538002 292.116211 0.589 294.076233 0.363 303.05307 1.76 304.09726 15.216 305.068756 0.874 305.104919 0.596 306.036316 0.743 306.07663 18.986 307.083374 0.588 318.076324 16.784 320.09198 51.457001 321.099792 22.847 336.123291 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132404 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132404 SCANS=2680 61.010803 0.555 62.018654 0.72 79.021042 0.865 101.949928 0.868 119.960625 0.561 149.719101 0.851 152.951736 0.708 153.057144 1.55 154.947052 1.161 173.516815 0.67 173.520172 0.929 173.528198 0.888 197.974091 0.699 249.079575 0.513 262.086639 0.716 263.094971 2.8 264.101288 1.022 275.094666 6.436 276.102631 0.833 277.074036 1.386 278.081848 33.228001 290.083069 0.698 291.089661 2.693 292.057983 0.627 292.097626 50.078999 304.097473 14.13 306.036316 0.743 306.076721 16.472 307.083374 0.588 318.076385 7.115 320.092316 45.334999 321.100006 22.847 336.123291 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132405 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132405 SCANS=2681 61.010803 1.26 62.018654 1.633 79.021446 1.874 101.949928 1.97 119.960625 1.273 152.952179 1.284 153.057495 2.997 154.94725 1.876 173.528198 2.016 249.079575 1.164 262.086639 1.624 263.094971 6.353 264.101288 2.318 275.094757 14.604 276.102631 1.89 277.074036 3.145 278.081848 75.394997 290.083069 1.583 291.089783 6.11 292.057983 1.422 292.097656 100.0 304.097473 32.062 306.076752 28.033001 307.083374 1.334 318.076385 16.145 320.092255 86.899002 321.100006 3.432 END IONS BEGIN IONS TITLE=CCMSLIB00010132406 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132406 SCANS=2682 79.02066 0.865 149.719101 0.851 173.516815 0.67 197.974091 0.699 292.09729 0.802 321.099915 5.88 336.12323 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132407 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132407 SCANS=2683 152.95137 1.414 153.056854 3.096 154.946899 2.319 173.520172 1.856 275.094513 7.669 278.081787 9.413 291.089508 3.839 292.097626 100.0 304.097443 19.958 306.036316 1.484 306.076691 32.891998 320.092377 90.527 321.100037 45.622002 336.12384 17.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010132408 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132408 SCANS=2684 61.010803 1.26 62.018654 1.633 79.021446 1.874 101.949928 1.97 119.960625 1.273 152.952179 1.284 153.057495 2.997 154.94725 1.876 173.527618 2.016 249.079575 1.164 262.086639 1.624 263.094971 6.353 264.101288 2.318 275.094757 14.604 276.102631 1.89 277.074036 3.145 278.081848 75.394997 290.083069 1.583 291.089783 6.11 292.057983 1.422 292.097656 100.0 304.097473 32.062 306.07666 28.033001 307.083374 1.334 318.076385 16.145 320.092255 86.899002 321.100006 3.432 END IONS BEGIN IONS TITLE=CCMSLIB00010132409 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132409 SCANS=2685 173.516815 3.992 321.100861 5.686 336.123413 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132410 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132410 SCANS=2686 152.95137 1.414 153.056854 3.096 154.946899 2.319 173.520172 1.856 275.094513 7.669 278.081787 9.413 291.089508 3.839 292.097595 100.0 304.097443 19.958 306.036316 1.484 306.07666 32.891998 320.092346 90.527 321.100006 45.622002 336.123779 17.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010132411 PEPMASS=416.077 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=MCE-DRUG NAME=DSM265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132411 SCANS=2687 42.021328 1.549 42.03392 0.962 50.015163 2.054 51.004257 0.195 51.02298 13.209 52.018223 12.405 53.038628 0.747 53.997471 1.993 54.033867 3.639 55.017876 2.735 55.02911 2.576 57.013538 3.811 58.008781 4.567 58.021347 0.43 64.018181 23.695999 65.01342 1.211 65.019737 0.386 65.026001 0.782 65.038574 3.791 66.021255 0.207 66.033836 0.269 67.029068 2.429 67.041702 0.229 68.024315 8.656 68.037033 0.293 71.016579 0.436 71.029137 7.046 72.024384 26.594999 72.026695 0.334 74.040031 0.745 75.022919 0.838 76.018173 0.307 76.030785 0.496 77.038628 1.557 78.033821 1.809 79.029022 0.46 82.02874 1.557 82.039963 3.768 84.024406 3.801 85.019585 0.189 85.032211 3.248 89.038589 0.382 90.033813 0.643 91.041672 0.393 92.024307 5.207 92.049438 2.152 93.032097 0.463 95.04911 1.851 96.044449 0.234 96.055687 0.606 98.015091 0.61 98.040054 34.375999 98.043396 0.323 99.010338 0.606 99.022911 0.349 99.035301 0.442 100.01815 0.869 102.033852 0.291 102.046387 0.2 103.041702 0.249 103.054245 1.022 104.049492 0.937 105.044746 1.059 106.039978 0.327 107.047943 0.438 110.02742 0.371 110.060081 0.375 112.030571 3.486 113.038956 0.426 115.054398 0.428 116.0495 0.379 117.044693 0.243 117.057381 1.541 118.052574 0.486 119.060387 0.206 119.085541 0.691 120.088745 0.438 121.050995 0.535 123.035355 0.409 125.050964 3.886 126.033867 0.238 126.046104 0.224 127.041672 0.418 127.054184 0.356 128.049515 0.952 129.044739 0.799 129.057358 0.347 130.039993 0.251 130.06517 1.309 131.06044 0.488 132.055588 0.24 133.050919 3.538 134.0401 0.313 140.036926 0.197 140.049683 0.5 141.044724 0.328 141.057404 1.273 142.052628 2.002 142.065262 2.238 143.060471 0.694 143.073013 0.448 146.060135 0.225 147.035446 0.343 148.030685 0.269 148.056015 0.199 149.704178 0.292 149.709381 0.302 149.712189 0.444 149.713791 0.396 149.715942 1.134 149.718262 0.518 149.722214 0.365 149.726257 0.368 149.729294 0.185 149.732086 0.179 151.061508 1.609 152.04953 0.172 153.044815 1.972 153.049622 0.823 153.057114 100.0 153.06282 0.81 153.066711 0.202 154.039978 0.88 154.052582 0.519 155.06044 3.662 156.055649 1.648 156.068253 3.852 157.063583 0.336 157.076065 2.046 158.040222 0.337 158.071411 0.325 160.055786 2.807 161.05101 0.966 164.05014 0.341 165.057388 0.187 166.064941 0.396 167.073196 0.482 169.076233 1.494 170.071457 0.434 171.047943 0.308 171.067642 0.288 173.05127 0.778 173.063492 46.071999 173.521652 0.539 173.525543 0.628 174.058899 0.421 175.066727 0.291 179.060623 0.328 180.055832 1.408 181.06369 1.134 182.05899 0.35 182.071533 3.288 183.066711 1.851 183.079437 1.791 184.074509 0.313 184.087067 0.251 186.071228 0.866 191.060577 0.197 192.068512 0.26 196.087067 1.028 197.051163 0.358 197.082306 1.322 198.090164 0.627 200.082047 1.289 202.077759 2.373 207.066666 0.526 209.070038 0.196 220.087219 0.738 222.077911 0.238 223.06694 0.615 223.08551 0.81 223.092026 0.175 223.09819 0.581 224.062195 0.693 224.093353 30.627001 225.069977 1.058 226.077805 0.457 227.07312 0.342 228.081421 0.184 240.093353 1.116 242.108963 0.183 246.084 1.073 248.093353 0.393 249.101349 0.519 260.099792 0.568 268.021973 1.1 268.099823 1.945 269.107758 1.557 288.105896 18.361 289.113647 15.986 308.112488 0.494 310.044128 0.647 396.072388 0.641 416.079224 3.557 END IONS BEGIN IONS TITLE=CCMSLIB00010132412 PEPMASS=416.077 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=MCE-DRUG NAME=DSM265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132412 SCANS=2688 98.039902 11.385 119.085541 3.885 120.088745 2.458 125.050781 5.643 153.057083 100.0 160.055695 6.687 161.050949 2.107 167.073196 2.706 173.063599 40.646999 173.520813 3.031 173.525497 3.362 182.071838 4.255 183.080093 2.373 202.077957 7.969 224.093521 11.432 249.101349 2.916 268.021973 6.178 268.100189 2.789 269.108002 8.749 288.106567 10.762 289.114349 8.384 308.112488 2.774 310.044128 3.633 396.072388 3.602 416.079224 19.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010132413 PEPMASS=416.077 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=MCE-DRUG NAME=DSM265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132413 SCANS=2689 98.039902 11.385 119.085533 3.885 120.088745 2.458 125.050781 5.643 153.057083 100.0 160.055695 6.687 161.050949 2.107 167.073196 2.706 173.063599 40.646999 173.526382 3.35 182.071838 4.255 183.080093 2.373 202.077957 7.969 224.093521 11.432 249.101349 2.916 268.021973 6.178 268.100189 2.789 269.108002 8.749 288.106567 10.762 289.114349 8.384 308.112488 2.774 310.044128 3.633 396.072388 3.602 END IONS BEGIN IONS TITLE=CCMSLIB00010132414 PEPMASS=416.077 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=MCE-DRUG NAME=DSM265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132414 SCANS=2690 119.085556 18.528 173.520813 15.166 173.524612 16.825001 416.079224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132415 PEPMASS=416.077 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=MCE-DRUG NAME=DSM265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132415 SCANS=2691 98.039932 11.385 125.050842 5.643 153.057083 100.0 160.055725 6.687 167.073288 2.204 173.063568 40.646999 173.526428 3.341 182.072128 4.255 183.080093 2.373 202.077866 7.604 224.093369 9.925 249.101517 2.837 268.022156 4.931 268.09964 2.789 269.108124 8.749 288.106598 10.762 289.114044 7.852 310.044159 3.633 396.073425 3.602 END IONS BEGIN IONS TITLE=CCMSLIB00010132422 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132422 SCANS=2698 41.038624 2.282 42.033909 0.253 43.017849 0.919 43.054226 0.626 44.013168 0.209 44.0495 1.671 46.028786 0.165 50.015156 0.145 51.022961 1.356 53.013466 0.32 53.038586 1.746 55.014408 0.215 55.01783 61.359001 55.020576 1.441 55.023983 0.403 55.054218 12.206 56.049503 0.531 57.033459 0.791 57.057293 0.145 62.015148 0.139 63.022911 1.373 65.038551 13.331 66.046349 0.159 67.054146 34.054001 67.057655 0.923 67.060417 0.637 67.062454 0.348 68.049461 0.177 69.033394 0.35 69.057343 0.117 69.069809 3.548 70.065102 0.253 71.049011 0.71 72.044373 1.171 73.028206 0.417 77.038513 1.394 78.046379 0.886 79.054169 2.208 80.049423 3.245 80.062012 0.305 81.03344 0.318 81.057335 0.104 81.069801 4.084 82.065109 0.48 83.049042 0.604 83.085426 1.534 89.038536 0.639 91.047714 0.209 91.054169 42.514 91.056877 0.56 91.060402 0.24 93.05732 0.211 93.069824 10.399 94.04126 0.324 94.065094 0.814 94.077698 0.103 95.049095 4.777 95.072945 0.238 95.085449 26.41 95.088287 0.259 95.092194 0.367 95.096329 0.441 96.056923 0.325 96.080826 0.127 103.054184 0.832 104.062004 0.925 105.044655 0.635 107.085464 0.393 108.080765 0.452 109.064766 0.692 109.101151 11.053 110.096405 3.29 112.112099 0.629 115.054192 2.464 117.069832 1.946 119.080437 0.127 119.085518 26.849001 119.087669 0.317 119.090416 0.226 121.064743 0.101 126.127708 1.851 136.112122 11.335 136.123962 0.18 137.071335 0.292 137.096115 46.242001 137.101791 0.208 137.105881 0.62 137.115524 0.275 137.120255 0.274 149.714783 0.261 149.718079 0.223 154.092972 0.639 154.099548 0.344 154.110931 0.152 154.115173 0.591 154.122635 100.0 154.130096 0.685 154.132217 0.297 154.134277 0.124 154.146088 0.747 154.151962 0.753 154.160477 0.306 155.106644 5.048 172.098175 0.387 172.133408 50.571999 172.167786 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010132423 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132423 SCANS=2699 41.038517 1.853 43.017761 0.709 43.054153 0.626 44.049397 0.765 53.038475 0.656 55.014137 0.215 55.01775 45.085999 55.020805 1.441 55.023983 0.403 55.054104 6.081 57.033321 0.646 65.038406 1.068 67.054054 34.054001 67.058113 0.923 67.060417 0.637 67.062454 0.348 69.033195 0.262 69.069687 2.284 71.048965 0.71 72.044327 0.358 73.028206 0.417 77.038361 0.698 79.05407 1.694 80.049271 0.812 81.033348 0.235 81.069695 4.084 83.04882 0.37 83.085243 0.71 91.047714 0.209 91.054062 17.722 91.060402 0.24 93.069733 10.399 95.048973 2.703 95.085373 26.41 95.092194 0.367 95.096329 0.441 105.044464 0.393 107.08535 0.376 109.064705 0.245 109.101112 10.059 110.096336 1.698 112.112144 0.5 117.069733 0.692 119.085526 16.459 126.127647 1.569 136.112122 3.157 136.123962 0.18 137.071335 0.292 137.0961 46.242001 137.105881 0.62 137.115524 0.275 137.120255 0.274 154.092972 0.639 154.099548 0.344 154.12265 100.0 154.146088 0.747 154.151962 0.753 154.160477 0.306 155.106644 5.048 172.098175 0.387 172.133408 50.571999 172.167786 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010132424 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132424 SCANS=2700 41.038517 4.11 43.017761 1.572 43.054153 1.388 44.049397 1.698 53.038475 1.456 55.014137 0.477 55.017696 100.0 55.020798 3.197 55.023983 0.895 55.054092 13.489 57.033321 1.432 65.038406 2.369 67.054024 75.529999 67.058113 2.047 67.060417 1.413 67.062454 0.773 69.033195 0.581 69.069656 5.065 71.048965 1.576 72.04422 0.794 73.028206 0.925 77.038361 1.549 79.053993 3.758 80.049271 1.801 81.033348 0.521 81.069656 9.059 83.04882 0.821 83.085243 1.575 91.054016 39.306999 91.060402 0.532 93.069672 23.063999 95.04895 5.995 95.085312 58.577 95.091782 0.815 95.096329 0.979 105.044464 0.873 107.08535 0.835 109.064705 0.543 109.100998 8.203 110.096237 2.998 112.112053 0.555 117.069618 1.535 119.085396 6.72 126.127548 0.605 136.11203 2.766 137.096008 3.526 154.122574 1.791 END IONS BEGIN IONS TITLE=CCMSLIB00010132425 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132425 SCANS=2701 55.017853 37.541 55.020824 0.943 55.054352 0.447 67.054199 10.906 69.069946 0.458 72.044495 0.401 79.054337 0.774 81.069817 1.229 91.047714 0.353 91.054192 9.363 93.069855 9.633 95.049202 0.483 95.085487 27.91 95.092934 0.343 109.101189 17.033001 110.096428 2.875 112.112106 0.847 117.070107 0.347 119.085587 27.868999 126.127716 2.657 136.112183 5.345 136.123962 0.305 137.071335 0.494 137.096176 78.299004 137.105911 1.05 137.1203 0.437 154.093201 0.695 154.100418 0.414 154.122757 100.0 154.151871 0.734 155.10672 3.785 172.13353 14.067 END IONS BEGIN IONS TITLE=CCMSLIB00010132426 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132426 SCANS=2702 55.017738 5.762 67.054062 1.584 81.069954 0.215 91.054085 1.383 93.069695 2.042 95.08535 7.039 109.101021 3.902 110.096306 0.566 112.112328 0.203 119.085449 8.435 126.127525 0.636 136.11203 1.003 137.096024 37.143002 137.105835 0.545 137.115524 0.275 137.120209 0.274 154.092819 0.639 154.098938 0.344 154.122589 100.0 154.146088 0.747 154.152008 0.753 154.160477 0.306 155.106613 5.048 172.098175 0.387 172.133392 50.571999 172.167786 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010132427 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132427 SCANS=2703 41.038509 4.11 43.017754 1.572 43.054138 1.337 44.049385 1.698 53.038456 1.28 55.017685 100.0 55.020802 3.197 55.022404 2.404 55.024017 0.895 55.054073 13.489 57.033302 1.432 65.038399 2.369 67.054008 75.529999 67.058121 2.047 67.060364 1.413 67.06237 0.773 69.033096 0.537 69.069641 5.065 71.048973 1.576 72.044174 0.794 73.028175 0.782 77.03833 1.549 79.05397 3.758 80.049225 1.753 81.03347 0.463 81.069641 9.059 83.048897 0.821 83.085289 1.445 91.054001 39.306999 91.060539 0.532 93.069649 23.063999 95.04892 5.77 95.085297 58.577 95.091805 0.815 95.096329 0.979 105.044411 0.857 107.08532 0.835 109.064636 0.519 109.100983 8.203 110.096199 2.977 112.112053 0.555 117.069626 1.535 119.085388 6.72 126.127472 0.6 136.111984 2.766 137.095963 3.526 154.122375 1.791 END IONS BEGIN IONS TITLE=CCMSLIB00010132428 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132428 SCANS=2704 55.017742 37.541 55.020824 0.943 55.022442 0.779 55.054272 0.353 67.054085 10.906 69.069832 0.362 72.044426 0.301 79.054222 0.636 81.069702 1.178 91.047791 0.353 91.054077 9.228 93.06974 9.454 95.049217 0.423 95.085358 27.91 95.092934 0.343 109.101051 16.843 110.096268 2.875 112.111938 0.791 119.085472 27.868999 126.127647 2.657 136.112106 5.345 137.096069 78.299004 137.105911 1.05 137.1203 0.437 154.093079 0.608 154.122665 100.0 154.151871 0.734 155.106628 3.785 172.133453 14.067 END IONS BEGIN IONS TITLE=CCMSLIB00010132429 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132429 SCANS=2705 55.01775 5.762 67.054085 1.548 81.069954 0.215 91.054085 1.383 93.069717 2.042 95.085358 7.039 109.101028 3.836 110.096359 0.566 112.112434 0.185 119.08548 8.435 126.127571 0.612 136.112 1.003 137.096039 37.143002 137.10582 0.545 137.115524 0.275 137.120209 0.274 154.092911 0.639 154.098938 0.344 154.12262 100.0 154.146133 0.747 154.151962 0.753 154.160568 0.306 155.106628 5.048 172.098236 0.387 172.133408 50.571999 172.16777 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010132430 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132430 SCANS=2706 42.773022 0.103 43.983799 0.345 49.781818 0.268 50.015141 0.533 51.022957 2.326 52.030804 0.092 53.038612 0.415 54.033924 0.093 58.932629 0.896 60.986465 2.536 62.015041 0.231 63.002151 0.325 63.0229 1.74 65.038544 1.481 66.033867 0.121 67.041611 0.137 74.015053 0.737 74.096123 0.438 75.022881 1.997 75.935333 2.361 76.030708 0.523 77.038528 4.461 78.033791 0.759 78.046394 0.332 78.997002 2.562 79.041649 0.155 80.049408 0.119 86.014992 0.171 87.022873 0.522 88.018082 0.163 88.030693 0.299 89.038521 2.405 90.033775 0.095 90.046356 1.469 91.054184 6.657 92.049461 0.352 93.057274 0.37 93.945839 0.381 95.049088 5.493 96.04435 0.672 97.007553 2.504 98.015053 0.479 99.022903 0.228 100.030739 0.17 101.038551 0.277 102.033791 0.119 102.046356 0.941 103.04171 0.09 103.054176 2.546 104.049454 0.681 105.04467 0.799 106.991837 3.318 113.038521 0.98 114.033791 0.334 114.046349 0.216 115.041595 0.315 115.051857 0.107 115.054169 10.185 116.049423 3.442 116.061996 1.658 116.961739 1.386 117.057259 4.614 117.069832 6.191 118.065033 0.764 119.049072 0.446 119.060349 0.386 122.015091 0.215 123.022766 0.102 125.002342 1.398 125.038544 0.173 126.046364 2.409 127.054176 1.792 128.049423 2.58 128.062027 0.809 129.044647 0.444 129.057251 0.598 129.069855 0.291 130.039871 0.126 130.065109 2.944 131.060394 0.124 131.072922 0.569 134.060104 0.225 134.972244 0.5 137.038635 0.103 139.054199 2.163 140.049438 2.123 140.06192 0.162 141.057251 0.816 142.052536 0.481 142.065094 1.798 143.06041 0.588 143.072906 14.864 143.075836 0.155 144.068207 0.127 144.073975 0.393 144.080734 68.025002 144.083313 0.715 144.087418 0.445 145.064758 3.097 145.075974 0.219 146.060043 1.015 149.038605 0.111 149.713577 0.139 149.715836 0.374 149.717865 0.109 150.046356 1.17 151.05423 0.143 152.049469 0.16 152.061996 0.742 153.057266 0.303 154.065079 1.715 155.060333 1.358 155.072815 0.143 156.068253 0.535 156.080841 0.324 157.076019 3.36 157.088562 0.195 158.002762 1.97 158.083847 8.202 159.091736 0.138 161.070999 0.16 164.049469 0.226 165.057343 0.168 165.070023 0.267 166.065186 2.292 167.06041 0.316 167.073013 3.285 168.068253 0.664 168.080856 0.478 169.06488 0.204 169.076202 0.778 170.060043 0.107 170.083893 1.48 170.096497 0.501 171.083038 0.279 171.091705 50.929001 171.100327 0.438 171.102722 0.118 171.104965 0.374 172.099365 0.465 172.112549 0.192 173.523605 0.153 175.086487 0.198 176.01358 0.268 177.057434 0.214 178.065277 0.224 179.060379 0.172 179.072998 0.229 180.080841 0.787 181.076111 3.85 182.083954 6.975 182.096832 0.67 183.091797 12.909 184.075653 0.179 184.099533 0.332 195.091797 0.711 197.107483 3.675 198.115189 0.282 199.07959 0.431 199.123016 100.0 199.13974 0.552 199.156906 0.497 199.166489 0.573 199.179398 0.426 END IONS BEGIN IONS TITLE=CCMSLIB00010132431 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132431 SCANS=2707 49.781818 0.268 74.096123 0.438 75.935341 1.019 78.997017 0.853 93.945793 0.381 95.048965 0.229 97.007523 2.498 103.054214 0.506 106.991676 1.468 115.054268 0.363 116.049431 0.826 116.961624 1.386 117.069855 0.826 118.06488 0.485 125.002243 1.398 128.049622 0.368 130.065186 1.25 131.072937 0.253 134.060303 0.225 134.972244 0.5 140.049408 0.409 142.052597 0.334 142.065277 0.222 143.060608 0.232 143.073074 0.96 144.080826 18.163 145.06488 0.414 146.060486 0.277 154.065048 0.392 155.060425 0.374 156.068481 0.53 157.076065 1.858 158.002762 1.97 158.083939 2.8 167.073044 0.856 169.076508 0.326 170.083817 0.628 171.091782 28.047001 171.104965 0.374 172.099106 0.293 172.113068 0.189 175.086487 0.198 176.01358 0.268 180.080826 0.49 181.076385 0.337 182.083878 1.757 182.097656 0.23 183.091904 4.007 184.099487 0.332 195.091797 0.711 197.107483 3.675 198.115189 0.282 199.07959 0.431 199.123016 100.0 199.13974 0.552 199.156906 0.497 199.166489 0.573 199.179398 0.426 END IONS BEGIN IONS TITLE=CCMSLIB00010132432 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132432 SCANS=2708 75.935318 2.404 78.997002 2.013 93.945839 0.898 97.007515 5.894 116.049339 0.559 125.00251 0.642 130.065201 1.799 140.049118 0.461 144.08078 22.424 154.065018 0.462 156.068878 0.45 157.076019 4.383 158.083878 6.606 167.073013 1.664 170.083527 0.544 171.091736 66.170998 171.104965 0.882 172.098389 0.493 172.113068 0.446 175.086487 0.466 180.080826 0.826 182.08374 2.914 182.097656 0.542 183.091797 8.258 184.099487 0.783 195.091904 1.234 197.107437 8.67 198.115189 0.666 199.123001 100.0 199.13974 1.302 199.165436 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010132433 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132433 SCANS=2709 49.781818 0.268 74.096153 0.245 106.991768 0.687 116.961563 1.129 125.002182 0.638 134.972351 0.324 158.002808 1.97 176.014084 0.268 199.123016 100.0 199.166718 0.539 199.179596 0.426 END IONS BEGIN IONS TITLE=CCMSLIB00010132434 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132434 SCANS=2710 74.0961 0.509 97.007416 0.234 106.991631 1.704 116.96167 1.609 125.002213 1.623 134.972168 0.581 158.002716 1.546 176.012955 0.246 199.07959 0.5 199.123016 100.0 199.156906 0.577 199.166794 0.666 199.179092 0.341 END IONS BEGIN IONS TITLE=CCMSLIB00010132435 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132435 SCANS=2711 75.935394 1.981 78.997025 3.969 93.94574 1.689 95.048965 1.261 97.007538 9.85 103.054214 2.787 115.054268 1.999 116.049454 4.547 117.069855 4.55 118.06488 2.668 128.049622 2.025 130.06517 6.88 131.072937 1.395 134.060303 1.237 140.049545 2.253 142.052597 1.838 142.065277 1.224 143.060608 1.278 143.073074 5.286 144.080841 100.0 145.06488 2.278 146.060486 1.524 154.065063 2.156 155.060425 2.059 156.068329 2.92 157.076111 7.759 158.084 12.223 167.073059 4.71 169.076508 1.793 170.083923 3.455 171.091858 94.594002 172.099609 1.615 180.080826 2.698 181.076385 1.857 182.083969 9.674 183.09198 22.063 195.091736 3.914 197.107559 14.559 199.123215 42.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010132436 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132436 SCANS=2712 75.935303 2.404 78.996872 0.991 93.945816 0.898 97.007477 5.894 116.049339 0.559 125.00219 0.576 130.06517 1.799 140.049118 0.461 144.080688 22.424 154.065018 0.462 156.068878 0.45 157.075928 4.383 158.083786 6.606 167.072876 1.664 170.083527 0.544 171.091629 66.170998 171.104965 0.882 172.098389 0.493 172.113068 0.446 175.086487 0.466 180.080826 0.826 182.083633 2.914 182.097656 0.542 183.091629 8.258 184.099594 0.783 195.09169 1.234 197.107285 8.67 198.115189 0.666 199.122833 100.0 199.13974 1.302 199.165436 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010132437 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=MCE-DRUG NAME=Tacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2CCCCc2nc2ccccc12 INCHI=InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) INCHIAUX=YLJREFDVOIBQDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132437 SCANS=2713 74.09626 0.233 97.007416 0.234 106.991699 1.704 116.961746 1.609 125.002296 1.623 134.972198 0.581 158.002731 1.546 199.07959 0.5 199.123138 100.0 199.167313 0.666 199.179092 0.341 END IONS BEGIN IONS TITLE=CCMSLIB00010132438 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132438 SCANS=2714 41.026085 0.208 41.038643 2.186 42.03389 25.246 44.049534 1.059 50.015133 0.505 50.035946 0.103 51.022964 17.013 52.030796 0.145 53.038605 4.143 54.033852 0.61 54.046432 0.695 55.041676 0.844 55.054249 2.415 56.049496 0.761 57.033512 0.439 57.057301 0.683 58.065125 0.668 62.015133 0.129 63.022919 0.95 65.038567 10.766 66.046371 1.159 67.041634 0.888 67.054192 3.555 68.049431 8.436 68.062042 0.622 69.03344 0.143 69.069847 0.857 70.065071 28.464001 70.067291 0.311 74.01506 0.184 76.030724 0.265 77.038536 11.174 78.033806 0.154 78.04641 0.156 79.041634 0.376 79.054176 13.609 79.056244 0.163 80.049438 13.006 80.051575 0.175 81.057259 13.812 81.069832 1.788 82.065048 0.833 83.072899 0.676 89.038513 0.343 91.054176 22.966 91.057228 0.279 92.049438 1.141 93.057266 3.002 94.065079 8.79 95.049103 12.735 95.072945 0.164 96.044373 0.223 96.072922 0.109 96.074951 0.129 96.080711 100.0 96.083603 1.281 96.087288 0.695 96.091721 0.73 96.094887 0.546 98.092995 0.218 98.096359 69.696999 98.099327 1.04 102.046364 0.829 103.054344 0.12 105.033424 16.118 105.035622 0.112 105.044777 2.004 105.069809 1.0 106.065056 0.282 107.04908 3.13 107.072899 0.613 108.080742 22.761999 108.083923 0.229 109.088562 14.487 109.090599 0.164 110.060013 0.651 110.096306 0.232 114.091293 2.228 115.054199 1.12 117.069801 0.792 122.096268 0.148 128.061996 4.997 129.069855 0.489 131.085876 0.231 141.069901 0.619 142.077591 0.169 143.08551 2.86 145.064743 0.467 146.09639 0.437 149.715683 0.414 155.060287 0.301 159.080673 0.256 173.52124 0.274 173.524796 0.284 184.112213 0.259 185.119888 0.168 188.107147 0.391 198.127747 0.152 200.132248 0.272 200.134766 0.275 200.143402 45.949001 200.154404 0.304 216.138535 20.297001 218.154099 22.834999 320.20105 2.84 338.211304 29.256001 END IONS BEGIN IONS TITLE=CCMSLIB00010132439 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132439 SCANS=2715 42.033833 0.785 44.049515 0.463 67.054024 0.841 68.049271 2.241 70.064926 4.546 77.038368 1.153 79.053993 3.486 81.057091 1.712 82.064926 0.706 91.054031 4.572 94.064957 4.018 95.04895 2.37 96.080627 100.0 96.087303 1.169 96.091721 1.229 96.094887 0.918 98.096291 22.618999 105.033356 24.200001 105.045761 0.397 105.069763 0.382 107.048981 1.738 108.080589 1.218 109.08847 2.83 110.096306 0.39 114.091309 1.671 115.054146 0.423 117.069778 0.766 128.061935 1.415 131.085876 0.389 141.070053 0.54 143.085526 3.077 159.08078 0.43 173.520538 0.462 173.525558 0.478 188.107147 0.657 200.143585 9.816 216.13858 34.167999 218.154129 26.417 320.20105 4.78 338.211304 49.248001 END IONS BEGIN IONS TITLE=CCMSLIB00010132440 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132440 SCANS=2716 42.033833 0.785 44.049515 0.463 67.054024 0.841 68.049271 2.241 70.064926 4.546 77.038368 1.153 79.053993 3.486 81.057091 1.712 82.064926 0.706 91.054031 4.572 94.064949 4.018 95.04895 2.37 96.080574 100.0 96.087303 1.169 96.091721 1.229 96.094887 0.918 98.096237 22.618999 105.033318 24.200001 105.045761 0.397 105.069763 0.382 107.048981 1.738 108.080589 1.218 109.08847 2.83 110.096306 0.39 114.091209 1.671 115.054146 0.423 117.069778 0.766 128.061935 1.415 131.085876 0.389 141.070053 0.54 143.085495 3.077 159.08078 0.43 173.526047 0.478 200.143646 3.428 218.154556 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010132441 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132441 SCANS=2717 94.065041 0.753 96.080704 100.0 98.096375 21.402 105.033501 8.437 114.091446 1.846 143.085663 0.86 173.525024 0.732 188.107147 1.109 200.143631 16.555 216.138702 57.624001 218.154312 36.473 320.201324 5.547 338.211792 16.591 END IONS BEGIN IONS TITLE=CCMSLIB00010132442 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132442 SCANS=2718 96.080658 28.103001 98.096283 5.496 105.033684 1.317 173.520538 0.938 200.143356 5.864 216.138428 54.352001 218.153992 53.640999 320.200867 9.706 338.211182 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132443 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132443 SCANS=2719 42.033833 0.785 44.049515 0.463 67.054024 0.841 68.049309 2.241 70.064934 4.546 77.038368 1.153 79.054016 3.486 81.057091 1.712 82.064926 0.706 91.054062 4.572 94.064972 4.018 95.048943 2.37 96.080597 100.0 96.087006 1.169 96.091721 1.229 96.094887 0.918 98.096268 22.618999 105.03334 24.200001 105.045761 0.397 105.069763 0.382 107.049011 1.738 108.080589 1.218 109.088509 2.83 110.096306 0.39 114.091209 1.671 115.054146 0.423 117.069778 0.766 128.061935 1.415 131.085876 0.389 141.070053 0.54 143.085526 3.077 159.08078 0.43 173.526047 0.478 200.143723 3.428 218.154556 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010132444 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132444 SCANS=2720 94.065041 0.753 96.080795 100.0 98.096466 21.402 105.0336 8.437 114.091431 1.846 143.085663 0.86 173.525909 0.72 188.107147 1.109 200.143707 16.555 216.138733 57.624001 218.154388 36.473 320.201263 5.547 338.211761 16.591 END IONS BEGIN IONS TITLE=CCMSLIB00010132445 PEPMASS=338.211 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=MCE-DRUG NAME=lobeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132445 SCANS=2721 96.080688 28.103001 98.096352 5.496 105.033684 1.317 173.520065 0.85 200.143463 5.864 216.138458 54.352001 218.154022 53.640999 320.200867 9.706 338.211212 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132451 PEPMASS=154.05 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=MCE-DRUG NAME=2-Amino-3-hydroxybenzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(C(=O)O)cccc1O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132451 SCANS=2727 43.983772 0.138 44.979347 0.475 45.987129 0.293 46.975121 0.115 46.994949 1.165 47.983009 0.09 48.002766 1.16 48.990753 0.299 49.998554 0.36 50.015152 0.069 51.022995 0.987 52.018265 0.057 53.013485 0.074 53.036243 0.046 53.038612 46.450001 53.041348 0.204 54.033859 9.352 55.017868 0.144 55.934326 0.173 56.049507 0.407 60.986462 0.905 61.010551 1.567 62.014004 0.099 62.018349 0.449 62.98978 0.501 63.006397 0.237 63.022938 1.937 63.997631 0.945 64.014374 0.079 64.018211 0.15 64.985794 0.073 65.993362 0.212 72.937035 0.546 78.013451 0.077 78.033852 0.33 78.996986 1.014 79.021072 3.274 79.041656 0.077 80.024529 0.203 80.043625 0.087 80.046356 0.252 80.049431 100.0 80.051659 1.208 80.05455 0.673 80.057686 0.71 80.060173 0.455 80.063438 0.175 80.066322 0.095 81.016876 0.524 81.033501 0.365 87.906395 0.238 88.914307 0.063 89.939888 0.04 90.033836 0.44 90.947586 0.257 95.036629 0.147 96.044395 0.272 97.000343 0.082 97.007507 2.932 97.015106 0.074 98.060036 0.085 101.013237 0.191 101.514481 0.112 102.011017 0.182 104.995041 0.169 106.028824 0.17 107.036644 0.045 108.038727 0.042 108.044411 33.091 108.048813 0.357 108.05159 0.124 109.010757 0.678 109.028427 0.137 109.512093 0.4 110.008659 0.723 118.01593 0.593 118.517326 0.426 119.014008 0.697 120.51873 0.076 120.940453 0.152 123.00798 0.756 123.031456 0.22 123.509529 0.51 123.990746 0.077 124.00634 0.739 124.03923 0.086 126.054947 7.665 126.057167 0.105 126.060326 0.077 132.013657 0.263 132.514496 0.124 133.011551 0.277 136.024597 0.051 136.031418 0.283 136.034485 0.719 136.039337 99.174004 136.045563 1.042 136.048981 0.678 136.052368 0.092 136.058365 0.408 136.063828 0.47 136.070999 0.196 138.950775 0.075 139.000519 0.484 140.979782 0.075 140.996277 0.121 141.016083 0.409 143.011993 0.114 149.713959 0.142 150.951218 0.536 154.050034 0.906 157.011078 0.97 158.014282 0.125 159.006912 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010132452 PEPMASS=154.05 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=MCE-DRUG NAME=2-Amino-3-hydroxybenzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(C(=O)O)cccc1O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132452 SCANS=2728 44.979336 0.788 45.987114 0.486 46.975071 0.191 46.994942 1.933 47.983009 0.15 48.002766 1.924 48.990753 0.495 49.998554 0.597 51.023071 0.141 53.038502 14.247 53.041378 0.338 54.033756 5.243 55.934296 0.287 56.049374 0.251 60.986355 0.279 61.010529 2.598 62.014 0.165 62.018349 0.745 62.98978 0.831 63.006348 0.393 63.022743 0.52 63.99762 1.567 64.014374 0.132 64.985794 0.121 65.993362 0.352 72.936981 0.906 78.013451 0.127 78.996933 1.281 79.021072 5.43 80.024529 0.337 80.049309 73.804001 80.05481 1.116 80.057747 1.177 80.060173 0.754 80.063438 0.29 80.066322 0.157 81.016876 0.868 81.033638 0.127 87.906357 0.394 90.033737 0.212 90.947586 0.426 96.04435 0.284 97.000343 0.136 97.007484 4.863 97.015106 0.123 101.013237 0.317 101.514481 0.185 102.011017 0.301 104.995041 0.28 108.044296 16.4 108.051834 0.206 109.010742 1.124 109.512047 0.663 110.008667 1.199 118.01593 0.984 118.517326 0.706 119.014008 1.156 120.51873 0.126 120.940453 0.251 123.00798 1.254 123.031395 0.364 123.509529 0.846 123.990746 0.128 124.00634 1.226 124.039024 0.142 126.054924 3.137 132.013657 0.436 132.514496 0.205 133.011551 0.459 136.039322 100.0 136.048981 1.125 136.058365 0.677 136.063828 0.779 136.070999 0.324 138.950775 0.125 139.000519 0.803 140.979782 0.125 140.996277 0.201 141.016083 0.678 143.011993 0.19 149.713959 0.235 150.951218 0.889 154.050034 1.502 157.011078 1.608 158.014282 0.207 159.006912 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010132453 PEPMASS=154.05 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=MCE-DRUG NAME=2-Amino-3-hydroxybenzoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(C(=O)O)cccc1O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132453 SCANS=2729 61.010532 1.399 62.018322 0.173 62.989834 0.184 63.006317 0.18 63.997639 0.533 65.993401 0.132 78.013451 0.127 79.021065 5.43 80.024574 0.337 80.049347 0.875 81.016869 0.868 97.007523 0.202 108.044312 2.634 109.01078 0.395 109.511887 0.192 110.008644 0.38 118.016014 0.984 118.517296 0.706 119.014 1.156 120.51873 0.126 123.008163 1.254 123.509529 0.846 123.990746 0.128 124.006287 1.226 126.054985 0.89 132.013657 0.436 132.514496 0.205 133.011551 0.459 136.039322 100.0 136.048889 1.125 136.058456 0.677 136.063644 0.779 136.071045 0.324 141.016037 0.678 143.011688 0.179 149.713959 0.235 150.951111 0.889 154.050003 1.502 157.011078 1.608 158.014313 0.147 159.00705 0.421 END IONS BEGIN IONS TITLE=CCMSLIB00010132454 PEPMASS=154.05 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=MCE-DRUG NAME=2-Amino-3-hydroxybenzoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(C(=O)O)cccc1O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132454 SCANS=2730 44.979336 1.068 45.987114 0.659 46.975071 0.258 46.994949 2.619 47.983009 0.203 48.002766 2.607 48.990753 0.671 49.998554 0.809 51.023071 0.191 53.038502 19.304001 53.041378 0.458 53.043053 0.424 54.033752 7.104 55.934296 0.389 56.049374 0.34 60.986355 0.378 61.010509 2.37 62.018326 1.009 62.989777 1.126 63.006378 0.532 63.022743 0.704 63.99762 1.68 64.014374 0.179 64.985794 0.164 65.99337 0.165 72.936981 1.227 78.996933 1.736 79.021088 1.717 80.049309 100.0 80.05481 1.512 80.057747 1.594 80.060173 1.021 80.063438 0.393 80.066322 0.213 81.033638 0.172 87.906357 0.535 90.033737 0.287 90.947586 0.577 96.04435 0.385 97.000343 0.185 97.007477 6.589 97.015106 0.167 104.994919 0.379 108.044312 16.684999 108.051842 0.173 120.94059 0.262 124.039024 0.193 126.05497 0.968 136.039383 5.312 138.950775 0.169 140.979782 0.169 157.011185 0.341 END IONS BEGIN IONS TITLE=CCMSLIB00010132455 PEPMASS=154.05 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=MCE-DRUG NAME=2-Amino-3-hydroxybenzoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(C(=O)O)cccc1O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132455 SCANS=2731 46.994896 0.391 48.002766 0.467 53.038574 0.224 54.033802 0.345 61.01054 2.994 62.014 0.19 62.018417 0.373 62.989773 0.655 63.006332 0.442 63.997612 1.806 65.993347 0.406 72.936989 0.197 78.996948 0.301 79.021072 4.678 80.02446 0.236 80.049324 8.973 81.016891 0.717 97.007492 1.3 101.013237 0.365 101.514481 0.214 102.011017 0.347 104.995285 0.158 108.044289 18.898001 108.051834 0.237 109.010735 1.296 109.512093 0.765 110.008675 1.381 118.015694 0.414 118.517487 0.177 119.014046 0.428 120.940353 0.29 123.007004 0.269 123.031395 0.42 124.006569 0.309 126.054901 3.615 136.039307 100.0 136.049088 1.223 136.058258 0.776 136.064041 0.741 136.070938 0.332 139.000519 0.925 140.996277 0.231 141.016129 0.628 143.012268 0.218 150.951385 0.674 154.050262 0.167 157.011047 1.425 158.014267 0.239 159.006775 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010132456 PEPMASS=540.145 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=MCE-DRUG NAME=1103500-20-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132456 SCANS=2732 41.038696 4.988 51.022961 0.141 52.999264 0.277 53.002159 1.505 53.038601 0.144 54.010139 0.233 55.017845 1.127 55.05423 1.628 57.057266 0.28 63.022942 0.274 65.038544 1.367 67.050385 0.26 67.054184 6.793 69.033417 46.611 69.037735 0.73 69.040108 0.974 72.983963 0.165 74.015106 1.747 75.022903 0.229 77.038483 0.349 84.983955 0.173 86.963234 3.476 89.038536 0.953 90.046371 0.406 91.054207 0.963 95.049118 3.674 98.999603 0.37 100.018158 1.823 101.038544 0.196 103.054207 1.047 105.044685 0.273 108.981903 0.13 108.983994 11.143 109.991791 0.331 113.038475 0.349 114.046394 0.183 115.054268 1.383 116.049484 0.363 117.057274 1.965 118.02874 0.293 118.065079 0.79 126.010498 0.137 126.046471 0.18 126.994583 0.448 127.041733 0.25 128.002411 0.641 128.04953 0.41 129.057297 0.399 130.06514 5.164 131.072968 5.944 132.057037 0.209 132.08078 1.665 135.994949 0.237 139.054245 1.39 140.049545 0.596 141.057419 2.587 142.052567 0.211 142.065216 0.689 144.068085 0.246 144.080811 0.283 144.960709 1.163 145.005157 0.192 146.060089 0.268 149.015366 2.007 149.701157 0.141 149.710251 0.277 149.711685 0.231 149.713516 0.468 149.716446 0.677 149.719116 0.348 149.724335 0.257 150.023209 0.447 151.018387 0.173 154.005447 0.689 155.000748 0.22 156.044434 2.472 156.068268 0.548 156.960754 0.534 157.076035 1.004 158.060074 2.543 158.083939 1.674 159.091858 0.949 159.97113 0.282 162.010696 0.132 162.023209 0.542 162.971313 1.324 163.018463 0.444 164.001144 1.682 166.065277 0.517 167.073105 4.163 168.081009 2.332 169.076172 0.2 170.084076 0.842 171.055344 0.157 171.09198 1.201 171.971741 8.253 172.099701 0.196 172.96701 5.438 173.108078 0.245 173.516098 0.406 173.520966 0.154 173.523544 0.603 173.526031 0.528 173.531372 0.278 174.055145 0.297 175.062988 2.97 176.026215 0.453 176.070709 0.349 177.034225 6.202 178.065292 0.144 183.091949 0.81 183.971771 0.466 184.099945 0.333 185.071106 1.046 185.10759 0.537 188.026291 0.173 188.058136 0.3 188.070923 0.515 189.065933 0.396 189.982346 0.13 190.07399 1.291 192.065765 0.412 195.971405 0.255 196.075546 0.437 196.099854 0.159 196.992294 0.53 197.071136 0.195 197.107529 0.299 197.987442 30.135 198.115387 0.269 199.087509 0.316 201.034256 0.241 201.066177 2.926 202.042023 4.371 202.06134 0.906 202.074081 1.958 203.049561 2.052 203.070419 0.169 203.081772 22.072001 209.10762 0.157 210.115402 0.284 211.123474 0.53 211.955688 0.435 211.966354 1.193 211.974884 0.376 211.987946 0.155 211.99115 0.668 211.993561 0.478 212.003204 100.0 212.01268 0.326 212.01506 0.549 212.018463 0.187 212.050476 0.793 212.06395 0.323 212.13118 0.739 213.079269 0.388 213.138931 1.213 215.081833 0.486 216.089966 0.504 217.097641 2.529 224.003311 1.999 227.082291 0.533 229.097626 1.549 230.037354 1.231 231.045013 5.354 238.018967 6.406 239.118607 0.371 246.09993 0.365 249.055481 4.275 250.990829 0.581 255.113022 2.765 257.128815 3.366 258.136932 0.348 266.013824 31.52 273.124023 4.721 274.131714 11.492 275.139709 2.774 540.04834 0.279 540.144958 8.54 END IONS BEGIN IONS TITLE=CCMSLIB00010132457 PEPMASS=540.145 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=MCE-DRUG NAME=1103500-20-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132457 SCANS=2733 41.038818 0.354 52.999264 0.277 53.002186 1.505 55.017803 1.127 55.054214 1.628 57.057228 0.28 65.038528 1.367 67.050385 0.26 67.054169 6.793 69.033401 46.611 69.037735 0.73 69.040108 0.974 77.038406 0.273 95.049118 3.674 131.073044 2.212 132.080765 0.708 141.05748 0.346 149.015259 0.401 156.045166 0.259 156.068253 0.548 158.084198 0.552 159.091873 0.949 159.97113 0.282 167.073196 1.036 168.081039 2.332 170.08403 0.842 171.092026 1.201 171.971832 8.253 173.108078 0.245 173.516098 0.406 173.531372 0.278 175.063202 1.126 176.025955 0.35 177.034286 2.891 183.091934 0.81 184.100052 0.333 185.071243 0.621 185.107651 0.537 188.07103 0.489 189.065765 0.342 190.074036 1.291 195.971405 0.255 196.075546 0.437 196.992355 0.53 197.987503 30.135 198.11528 0.269 199.087692 0.316 201.066269 1.405 202.042099 2.69 202.0746 0.8 203.049225 1.734 203.081894 21.613001 211.123642 0.53 211.955688 0.435 211.965927 1.193 211.974884 0.376 212.003311 100.0 212.050476 0.793 212.06395 0.323 212.131241 0.739 213.079269 0.388 213.138977 1.213 215.081833 0.486 216.089966 0.504 217.097778 2.529 224.003296 1.999 227.082474 0.533 229.097733 1.549 230.037445 1.231 231.045029 5.354 238.018982 6.406 239.118607 0.371 246.09993 0.365 249.055481 4.275 250.990829 0.581 255.113281 1.359 257.128876 3.366 258.136932 0.348 266.013855 31.52 273.124207 4.721 274.131836 11.492 275.139862 2.774 540.04834 0.279 540.144958 8.54 END IONS BEGIN IONS TITLE=CCMSLIB00010132458 PEPMASS=540.145 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=MCE-DRUG NAME=1103500-20-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132458 SCANS=2734 41.038746 0.46 53.002129 1.956 55.017742 1.464 55.054157 2.115 57.057228 0.364 65.038467 1.776 67.054108 8.826 69.03334 60.562 69.038002 0.948 69.040108 1.265 77.038406 0.355 95.049049 3.446 131.073013 2.875 132.080765 0.92 141.05748 0.45 149.015259 0.521 156.045166 0.336 156.068253 0.713 158.084198 0.717 159.091812 1.233 159.97113 0.367 167.073318 1.346 168.08107 3.03 170.084229 1.094 171.092056 1.56 171.971863 10.723 173.108078 0.318 173.515717 0.462 175.063202 1.463 176.025955 0.455 177.034348 3.757 183.091965 1.053 184.100052 0.432 185.071243 0.807 185.10762 0.698 188.07103 0.636 189.065765 0.444 190.074112 1.678 195.971405 0.332 196.075806 0.567 196.992203 0.529 197.987595 39.154999 198.11528 0.349 199.087692 0.411 201.066376 1.826 202.042191 3.341 202.074753 1.039 203.049118 1.354 203.082001 28.083 211.123642 0.688 211.95578 0.521 211.966095 1.292 212.003494 100.0 212.050644 0.7 212.131393 0.95 213.139252 0.764 215.081528 0.517 216.08989 0.655 217.09787 3.286 224.00351 1.474 227.082474 0.692 229.097885 1.863 230.037613 1.038 231.045563 1.789 238.01944 3.518 239.119202 0.481 249.055954 1.435 255.113586 1.765 257.129303 2.962 266.014435 2.367 273.124603 4.238 274.132385 4.719 275.14032 3.04 END IONS BEGIN IONS TITLE=CCMSLIB00010132459 PEPMASS=540.145 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=MCE-DRUG NAME=1103500-20-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132459 SCANS=2735 173.531372 0.881 197.986984 1.28 212.003281 16.988001 231.044907 2.543 249.054962 1.642 257.127838 1.282 266.013855 100.0 273.124115 14.979 274.131805 24.973 540.04834 0.886 540.145081 27.094 END IONS BEGIN IONS TITLE=CCMSLIB00010132460 PEPMASS=540.145 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=MCE-DRUG NAME=1103500-20-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132460 SCANS=2736 41.03891 0.273 52.999264 0.277 53.002277 0.916 55.017906 0.692 55.054295 1.117 65.038658 0.605 67.050385 0.26 67.054253 5.259 69.033501 28.045 69.037224 0.384 95.049171 3.674 131.073242 0.364 159.092041 0.365 167.073044 0.778 168.080994 1.054 170.083435 0.287 171.09198 0.756 171.971786 5.378 173.516434 0.406 177.033646 0.293 183.091873 0.414 185.107697 0.342 190.073761 0.344 196.075104 0.265 196.992477 0.53 197.987396 20.721001 199.087692 0.264 201.065964 0.498 202.042007 2.69 202.07428 0.36 203.049286 1.734 203.081772 19.507 211.955612 0.435 211.96579 1.193 211.974884 0.376 212.003159 100.0 212.050354 0.793 212.06395 0.323 212.131104 0.739 213.079269 0.388 213.13884 1.213 215.082092 0.486 216.090042 0.468 217.097443 0.66 224.003174 1.999 229.097595 1.549 230.037338 1.231 231.044907 5.354 238.018799 6.406 239.118027 0.371 246.09993 0.365 249.05542 4.275 250.990829 0.581 255.112976 1.324 257.128693 3.366 258.136932 0.348 266.013763 19.944 273.123901 2.508 274.131683 11.492 275.139496 2.774 540.144226 1.469 END IONS BEGIN IONS TITLE=CCMSLIB00010132461 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132461 SCANS=2737 42.033859 0.14 43.029125 3.428 44.049469 0.131 44.255482 0.176 49.522633 0.097 50.01516 0.897 51.022972 3.036 52.018234 0.051 52.030788 0.254 53.002235 1.521 53.03862 0.213 55.017902 0.117 56.049435 1.108 57.934681 0.275 58.265003 0.119 60.055523 0.293 60.98399 0.052 61.010735 0.143 62.015114 0.051 62.018391 0.186 62.270504 0.234 62.274544 0.161 63.022934 0.298 65.038589 3.178 66.046402 1.309 67.029091 0.973 72.983917 0.232 74.015076 1.509 75.010391 0.049 75.022911 16.754 75.025368 0.169 76.018127 0.12 76.030724 0.978 77.002174 0.451 77.038551 2.932 78.033875 0.053 78.046379 2.501 79.017937 0.093 80.025642 0.053 82.052261 0.13 84.98394 0.972 85.991722 0.084 86.015068 0.052 86.999634 0.583 87.022903 0.156 88.018158 0.085 88.030739 0.325 89.038559 0.437 90.046394 0.104 91.054214 0.923 92.903687 0.141 93.033516 2.358 94.041321 4.495 95.049126 2.631 96.044312 0.051 96.983955 0.126 98.015083 0.25 98.99958 0.095 99.010338 0.347 99.022926 1.912 100.018173 0.342 100.030708 0.282 101.025963 0.044 101.038582 0.9 102.033844 0.142 102.046387 4.513 103.041656 0.087 103.054207 0.242 104.049454 0.326 105.044701 0.397 108.983948 0.169 110.999641 4.361 111.044075 0.892 112.007477 0.082 112.030701 0.068 113.038559 0.09 114.033859 1.913 114.046402 0.093 114.994514 0.053 115.041687 1.188 115.054214 0.266 116.025719 0.048 116.0495 0.234 117.057243 0.875 117.06987 0.227 119.049149 1.712 119.917618 0.109 120.044388 0.173 121.039665 0.45 122.940857 0.102 122.999649 3.337 123.99482 0.077 124.007416 0.091 125.015221 0.946 125.026001 0.528 125.038567 0.173 126.033836 1.242 126.046379 0.907 127.041634 4.965 127.05423 2.076 128.0495 7.434 128.055634 0.069 128.062027 15.692 128.064255 0.18 128.067566 0.125 128.071014 0.047 129.004639 0.126 129.010178 17.639999 129.012558 0.099 129.016006 0.103 129.044739 1.708 129.057312 2.231 129.069901 0.217 130.040009 0.243 130.06517 0.888 130.077637 0.155 131.060364 0.327 132.044464 0.09 133.052383 0.07 133.991852 0.309 137.015274 0.117 137.927979 0.546 138.010315 0.126 138.033768 0.062 138.936218 0.111 138.999557 0.089 139.005814 14.329 139.008316 0.075 139.041702 0.136 140.00293 0.129 140.049454 0.287 141.044662 0.06 142.052612 2.615 143.036591 0.101 143.060226 0.152 143.073059 0.048 144.044449 1.268 144.080688 0.12 145.064789 1.804 145.088516 0.34 146.060104 1.849 149.002747 0.884 149.015381 0.434 149.706497 0.076 149.71138 0.118 149.715897 0.224 149.717957 0.081 149.722153 0.108 150.01059 1.901 150.022675 0.107 152.026169 1.719 152.049576 0.132 152.951447 0.134 153.044754 0.644 153.057388 0.143 154.040009 1.77 154.052536 4.271 154.056351 0.049 154.065063 1.033 155.048706 0.062 155.052841 0.176 155.060379 22.514999 155.067795 0.121 155.073059 1.555 155.892426 0.168 156.060623 0.128 156.068146 20.572001 156.07103 0.258 156.075806 0.154 156.946213 0.106 157.052261 0.105 157.063431 0.065 157.076141 0.161 158.071304 0.615 159.006668 0.146 160.994995 0.084 161.002777 16.16 162.010605 0.274 162.023148 0.265 163.00592 0.102 163.03096 6.498 164.026291 0.293 165.021515 0.176 167.013489 0.053 168.02121 0.074 168.06839 0.165 169.076187 0.397 170.060272 0.255 170.071411 0.277 170.084213 0.108 170.917221 0.695 171.055511 0.112 171.079254 0.098 171.092072 0.118 172.099792 0.178 173.521622 0.063 173.524002 0.108 173.526474 0.097 173.903366 0.278 174.010666 0.503 176.01387 0.417 176.985825 0.127 177.007004 0.144 177.009705 0.131 177.012314 0.433 177.021515 72.470001 177.02858 0.442 177.030792 0.061 177.033356 0.204 177.038528 0.065 177.05835 0.177 178.029556 0.068 178.041916 0.125 179.060593 0.692 180.055893 1.306 181.058823 0.056 181.063568 3.626 181.076157 0.097 182.071503 0.152 187.002319 0.151 188.026733 0.238 188.927567 1.75 188.99765 0.123 189.021606 0.688 190.042007 0.945 191.037354 0.116 191.050034 0.303 192.044861 0.314 196.087143 1.032 197.082184 2.344 197.094971 1.121 198.076248 0.094 198.079224 0.287 198.081406 0.217 198.090057 39.299 198.098724 0.167 198.100769 0.282 198.104019 0.081 198.106735 0.051 199.098053 0.365 205.053299 0.1 206.938629 0.151 207.068558 1.169 211.943939 0.127 213.113754 0.762 215.037262 0.223 216.033005 0.217 217.040741 0.164 232.051865 0.095 232.064056 0.277 233.003845 0.143 233.025818 0.046 233.033401 0.086 233.041428 0.171 233.045242 0.452 233.048599 0.337 233.053955 0.9 233.059204 60.431 233.070129 0.249 233.07283 0.314 233.077118 0.102 233.080826 0.096 233.113876 0.128 234.043167 0.083 234.067322 0.41 249.011887 0.239 249.03038 0.754 249.042267 0.712 249.090652 100.0 249.13916 0.373 249.151871 0.694 249.168793 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010132462 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132462 SCANS=2738 42.033859 0.14 43.029087 1.185 44.049469 0.131 56.049435 1.108 57.934681 0.275 60.055523 0.293 61.010735 0.143 62.018391 0.186 62.270504 0.234 62.274544 0.161 82.052261 0.13 92.903687 0.141 115.054192 0.266 116.049545 0.173 117.057243 0.875 119.917618 0.109 122.940857 0.102 125.015221 0.946 127.05423 0.223 128.061996 3.33 129.010132 0.555 130.065536 0.138 130.077637 0.155 137.927979 0.546 138.010269 0.126 138.936218 0.111 139.005753 0.585 140.049179 0.109 142.052628 0.356 143.06015 0.152 144.080688 0.12 145.064774 1.485 145.088516 0.34 149.015381 0.434 149.71138 0.118 150.010452 0.391 150.022675 0.107 152.026169 1.719 152.951447 0.134 153.057465 0.143 154.065033 1.033 155.06012 0.741 155.073059 1.555 155.892426 0.168 156.946213 0.106 159.006668 0.146 161.002625 0.315 163.030975 3.95 165.021469 0.125 169.07637 0.152 170.084213 0.108 170.917221 0.695 171.092209 0.118 172.099792 0.178 173.526566 0.097 173.903366 0.278 176.985825 0.127 177.021591 23.978001 177.05835 0.177 179.060684 0.199 180.057495 0.257 187.002319 0.151 188.026733 0.238 188.927567 1.75 188.99765 0.123 190.042007 0.945 191.050034 0.303 192.044861 0.314 196.087173 1.032 197.080688 0.208 197.095367 0.276 198.090195 3.634 199.098099 0.192 205.053299 0.1 206.938629 0.151 207.068558 1.169 211.943939 0.127 213.113754 0.762 215.037262 0.223 216.033905 0.105 217.040741 0.164 232.06427 0.134 233.003845 0.143 233.059326 17.787001 233.113876 0.128 234.067352 0.41 249.011887 0.239 249.03038 0.754 249.042267 0.712 249.090652 100.0 249.13916 0.373 249.151871 0.694 249.168793 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010132463 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132463 SCANS=2739 62.270504 0.234 62.274544 0.161 149.71138 0.118 170.917175 0.695 177.021988 0.421 187.002319 0.151 188.927567 1.75 188.99765 0.123 206.938629 0.151 211.943939 0.127 233.059875 0.384 234.067749 0.147 249.011887 0.239 249.03038 0.754 249.042267 0.712 249.090652 100.0 249.13916 0.373 249.151871 0.694 249.168793 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010132464 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132464 SCANS=2740 42.033859 0.582 43.029087 4.94 44.049469 0.548 56.049435 4.623 57.934681 1.147 60.055523 1.223 61.010735 0.598 62.018391 0.776 82.052261 0.543 92.903687 0.589 115.054192 1.107 116.049545 0.721 117.057243 3.65 119.917618 0.456 122.940857 0.424 125.015221 3.946 127.05423 0.929 128.061996 13.886 129.010132 2.315 130.065536 0.575 130.077637 0.645 137.927979 2.278 138.010269 0.528 138.936218 0.463 139.005753 2.442 140.049179 0.456 142.052628 1.486 143.06015 0.632 144.080688 0.499 145.064774 6.195 145.088516 1.417 149.015381 1.812 150.010452 1.632 150.022675 0.446 152.026169 7.169 152.951447 0.559 153.057465 0.595 154.065033 4.307 155.06012 3.091 155.073059 6.485 155.892426 0.701 156.946213 0.441 159.006668 0.609 161.002625 1.312 163.030975 16.471001 165.021469 0.52 169.07637 0.634 170.084213 0.451 170.917511 0.494 171.092209 0.493 172.099792 0.741 173.526566 0.406 173.903366 1.16 176.985825 0.53 177.021591 100.0 177.05835 0.739 179.060684 0.83 180.057495 1.074 188.026733 0.992 190.042007 3.941 191.050034 1.264 192.044861 1.311 196.087173 4.304 197.080688 0.869 197.095367 1.152 198.090195 15.154 199.098099 0.802 205.053299 0.416 207.068558 4.876 213.113754 3.178 215.037262 0.931 216.033905 0.438 217.040741 0.685 232.06427 0.559 233.003845 0.596 233.059311 74.18 233.113876 0.534 234.067215 1.708 249.090515 16.172001 END IONS BEGIN IONS TITLE=CCMSLIB00010132465 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132465 SCANS=2741 62.270504 0.234 62.274544 0.161 149.71138 0.118 170.917358 0.695 177.021988 0.421 187.002319 0.151 188.927689 1.75 188.99765 0.123 206.938629 0.151 211.943939 0.127 233.059875 0.384 234.067749 0.147 249.011887 0.239 249.03038 0.754 249.042267 0.712 249.090683 100.0 249.13916 0.373 249.151871 0.694 249.168793 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010132466 PEPMASS=249.09 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=MCE-DRUG NAME=pyrimethamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) INCHIAUX=WKSAUQYGYAYLPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132466 SCANS=2742 42.033947 0.582 43.02919 4.94 44.049667 0.519 56.049561 4.623 57.934868 0.62 60.055649 0.917 61.010727 0.598 62.018513 0.755 82.052444 0.543 92.903687 0.589 115.054359 1.107 116.049622 0.613 117.057373 3.65 119.917618 0.456 125.015312 3.946 127.054306 0.82 128.062119 13.886 129.010284 2.181 130.065384 0.575 130.077591 0.645 137.928162 2.127 138.010269 0.528 138.936218 0.463 139.005981 2.096 142.052689 1.461 143.060349 0.632 145.064896 6.195 145.088562 1.417 149.015457 1.812 150.010529 1.558 152.026276 7.169 152.951355 0.418 153.05748 0.595 154.06514 4.257 155.060211 3.091 155.073181 6.485 155.892578 0.701 156.946213 0.441 159.007004 0.609 161.002838 1.312 163.031052 16.471001 165.0215 0.52 169.076538 0.634 171.092209 0.493 172.099762 0.741 173.903397 1.16 176.985825 0.53 177.021667 100.0 179.060455 0.797 180.057678 1.071 188.026688 0.919 190.042007 3.941 191.050125 1.264 192.044876 0.96 196.087143 4.304 197.081009 0.869 197.095734 0.883 198.090225 15.154 199.097916 0.563 207.068588 4.71 213.11377 2.676 215.036957 0.931 216.033905 0.438 217.040955 0.685 232.064331 0.559 233.003845 0.596 233.05928 74.18 233.113663 0.534 234.067062 1.41 249.090454 16.172001 END IONS BEGIN IONS TITLE=CCMSLIB00010132467 PEPMASS=261.063 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=MCE-DRUG NAME=Perzinfotel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2 INCHI=InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) INCHIAUX=BDABGOLMYNHHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132467 SCANS=2743 41.026093 0.869 41.038628 1.376 42.033867 5.208 44.049526 2.385 45.987232 0.356 46.968174 1.294 46.995049 1.0 51.939995 5.701 54.033867 3.017 56.049484 2.165 57.934803 1.244 58.065105 7.661 59.930237 0.811 61.010609 4.22 62.018452 3.018 63.026356 0.696 64.978676 1.372 66.963432 0.353 67.02906 4.672 67.041718 0.31 67.934868 0.709 68.013062 1.675 68.049446 4.412 68.942657 6.661 69.044762 0.672 69.950478 0.375 70.065071 30.246 78.01326 0.507 79.021149 6.95 80.013054 0.394 80.049438 9.306 82.028702 0.998 82.065094 9.346 83.024017 0.838 83.929764 0.693 84.080788 1.099 84.937607 1.138 86.015343 0.677 94.028763 0.44 94.065079 2.082 95.023987 9.204 95.060402 2.842 95.95137 0.663 96.044472 0.57 96.068199 8.93 96.080765 0.454 96.919876 0.539 96.937614 1.116 97.039658 0.547 97.076004 1.934 98.935493 2.11 98.984123 5.05 100.914726 0.793 102.91465 0.786 104.910278 1.243 104.930397 0.426 106.925934 0.847 107.060402 0.483 108.080772 0.799 109.004974 17.125999 109.076088 3.679 111.091637 0.413 113.026413 0.316 114.010353 0.57 114.948257 0.335 120.02095 1.738 122.940903 0.493 123.055321 2.342 123.091736 1.519 124.063187 2.237 124.09951 0.654 124.936562 3.47 125.070915 0.769 125.107338 17.101 126.031868 0.941 128.946106 2.11 130.925262 0.475 134.036591 1.201 137.954529 1.309 138.031494 2.227 141.021347 2.087 146.95668 7.053 146.995514 0.518 147.96434 0.57 148.935944 0.321 149.714432 1.277 149.716599 1.489 150.031662 0.843 152.047134 0.911 152.058167 2.129 152.951431 1.062 153.051727 0.58 153.058029 0.423 153.065918 47.209 154.947083 7.495 155.955612 0.727 156.962952 2.25 158.036545 0.786 158.995499 3.071 159.031982 3.388 160.935913 0.871 163.959366 0.475 164.967514 3.362 165.066132 8.758 169.052734 4.371 170.036774 0.508 172.957764 1.787 173.523087 0.876 173.525955 0.973 174.951843 6.703 175.9599 0.824 176.047424 5.739 177.042694 5.173 177.079102 1.13 178.063141 0.764 178.94722 1.4 182.942383 1.042 184.940277 2.607 187.027039 12.783 187.063339 3.704 188.047333 7.116 192.962387 9.846 193.970093 7.424 200.953171 2.792 205.073868 13.672 214.950821 1.804 215.021973 11.531 215.058121 0.555 233.032501 1.735 237.960388 3.509 243.038528 0.669 243.041382 0.414 243.047775 0.452 243.053238 100.0 261.063721 62.202 261.130676 2.408 END IONS BEGIN IONS TITLE=CCMSLIB00010132468 PEPMASS=261.063 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=MCE-DRUG NAME=Perzinfotel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2 INCHI=InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) INCHIAUX=BDABGOLMYNHHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132468 SCANS=2744 41.038586 2.212 42.033787 8.184 44.049511 1.52 56.049427 3.48 58.065048 9.525 59.930225 1.304 61.010578 6.785 62.018372 2.75 68.049385 5.177 68.942535 2.055 69.044823 1.081 70.06501 48.625999 79.021149 11.174 80.049446 14.961 82.028694 1.604 82.065079 2.654 94.065102 3.346 95.023994 3.628 95.060455 3.777 95.95137 1.066 96.068207 14.356 97.076012 3.109 98.984131 8.12 104.910324 1.998 106.926117 1.033 108.080841 1.284 109.005005 27.533001 109.076111 5.914 120.020988 2.793 123.055359 2.27 123.091881 1.733 124.063271 3.577 124.936592 5.578 125.107391 15.585 126.031868 1.512 134.036728 1.571 137.954529 2.104 138.031509 3.581 141.021454 1.886 146.957001 2.149 149.717896 1.189 150.031815 1.356 152.058456 1.707 152.951416 1.708 153.051727 0.932 153.066025 25.002001 154.947083 12.05 155.955612 1.168 156.962952 3.617 158.036499 1.264 159.032547 1.42 164.967789 3.219 165.06633 9.214 169.052902 2.349 170.036728 0.817 172.957764 2.873 173.522995 1.409 173.526367 1.565 174.952011 8.177 175.9599 1.324 176.04747 9.226 177.042816 8.316 177.079422 1.566 178.063141 1.228 178.94751 2.251 182.942383 1.675 184.940277 4.192 187.027512 4.569 187.063461 2.536 188.047363 11.44 192.962448 15.83 193.970093 11.936 200.953171 4.488 205.07402 12.963 214.950821 2.901 215.022369 3.607 237.960388 5.641 243.053345 50.230999 261.063721 100.0 261.130676 3.872 END IONS BEGIN IONS TITLE=CCMSLIB00010132469 PEPMASS=261.063 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=MCE-DRUG NAME=Perzinfotel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2 INCHI=InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) INCHIAUX=BDABGOLMYNHHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132469 SCANS=2745 44.049648 2.246 56.049557 1.488 58.065212 4.187 61.010719 3.869 62.01849 1.736 68.049522 3.138 70.065208 8.041 79.021263 2.686 80.049507 29.784 82.065269 2.239 94.065094 1.555 96.068268 6.096 97.075829 3.033 108.080841 2.556 109.005112 10.723 109.076103 4.157 123.091652 1.68 124.063011 2.584 124.937103 1.96 125.107445 31.025999 126.032028 1.87 134.036728 3.127 137.954529 4.189 138.031555 7.128 150.031769 2.381 152.058395 3.385 152.951416 3.4 153.051727 1.856 153.065994 49.773998 154.947052 23.99 156.963348 5.545 165.066177 18.344 169.052246 1.468 170.036728 1.627 172.957916 4.947 173.523682 2.805 174.952011 16.278999 175.9599 2.636 176.047531 18.367001 177.042648 16.555 177.079422 3.118 178.063141 2.445 184.940292 5.709 187.026932 3.725 187.063461 5.049 188.047379 22.775999 192.962463 31.514 193.970123 7.981 205.074112 25.806999 215.021408 3.485 243.053406 100.0 261.063904 67.272003 261.131104 2.969 END IONS BEGIN IONS TITLE=CCMSLIB00010132470 PEPMASS=261.063 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=MCE-DRUG NAME=Perzinfotel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2 INCHI=InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) INCHIAUX=BDABGOLMYNHHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132470 SCANS=2746 41.038586 4.55 42.033787 16.83 44.049408 3.125 56.0494 7.156 58.065014 19.587999 59.930225 2.681 61.010536 13.953 62.018333 5.655 68.049347 10.646 68.942535 4.225 69.044823 2.222 70.064995 100.0 79.021133 22.98 80.049362 21.622 82.028694 3.299 82.064995 5.458 94.065102 6.882 95.023994 7.462 95.060455 7.767 95.95137 2.192 96.068192 29.523001 97.076096 6.394 98.984131 16.698 104.910324 4.109 106.926117 2.125 109.004997 56.623001 109.076118 12.162 120.020988 5.745 123.055359 4.669 123.091988 3.563 124.06337 7.356 124.936501 11.472 138.031372 3.36 141.021454 3.879 146.957001 4.419 149.717896 2.445 150.031845 2.789 152.058533 3.511 153.066177 32.314999 154.947327 8.497 155.955612 2.402 158.036499 2.6 159.032547 2.92 164.967789 6.619 165.066513 17.733999 169.053116 4.831 172.958038 2.121 173.526367 3.218 177.043411 8.508 178.94751 4.629 187.02774 9.397 192.963318 3.337 215.022842 7.418 243.054199 5.299 END IONS BEGIN IONS TITLE=CCMSLIB00010132471 PEPMASS=261.063 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=MCE-DRUG NAME=Perzinfotel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2 INCHI=InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) INCHIAUX=BDABGOLMYNHHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132471 SCANS=2747 80.049438 6.566 109.0047 1.123 125.107323 11.246 126.031769 1.512 138.031555 1.316 153.065857 9.032 154.947006 8.048 156.962646 3.617 165.066147 1.494 172.95755 2.873 173.522125 1.126 176.047379 5.553 177.042343 2.388 182.942383 1.675 184.940262 4.192 188.047333 5.691 192.962296 10.814 193.970078 11.936 200.953171 4.488 205.073914 12.118 214.950821 2.901 237.960388 5.641 243.053146 27.778999 261.06366 100.0 261.130524 3.872 END IONS BEGIN IONS TITLE=CCMSLIB00010132472 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132472 SCANS=2748 41.038654 5.05 42.033901 6.792 43.041721 0.499 44.049549 4.932 51.023018 0.088 53.038605 0.41 55.054256 8.352 56.049503 0.918 57.057335 1.289 58.065128 53.779999 58.067654 0.231 63.022881 0.109 65.038567 0.195 67.041641 0.187 67.054207 0.248 68.049454 1.25 69.057297 0.146 69.069847 3.579 70.065086 7.869 71.072861 0.143 74.015076 0.124 74.930916 0.244 76.927818 0.404 77.038574 0.277 79.054199 0.326 80.049461 0.122 81.057289 0.13 81.069855 0.521 82.065102 3.278 83.072929 2.608 83.085503 0.332 84.080734 6.727 95.049133 0.224 96.080757 0.962 97.088593 0.754 98.014969 0.11 98.096413 2.916 109.010651 0.473 110.096352 0.307 112.103592 0.104 112.106804 0.266 112.109512 0.198 112.112015 100.0 112.11412 1.191 112.116455 1.036 112.119858 0.666 112.125755 0.545 112.129951 0.379 113.119644 1.587 115.054153 0.11 121.010612 0.204 122.015007 0.1 126.046349 0.146 127.054359 0.103 136.021606 0.151 139.054291 0.174 140.049576 0.166 141.069931 0.152 145.064804 0.333 146.006271 0.085 149.711838 0.148 149.715424 0.53 149.718033 0.371 149.720444 0.162 150.046448 0.356 151.054276 1.04 152.062057 9.82 153.057312 0.786 153.06987 2.398 155.060425 0.284 163.054337 0.467 164.04953 0.2 165.069977 0.186 167.073227 0.526 168.080887 0.269 169.064911 1.713 170.060165 0.246 171.026413 0.422 172.034439 0.097 172.952332 0.405 173.521774 0.248 173.523987 0.269 173.526276 0.255 176.062164 0.162 177.057449 0.416 178.065308 2.37 179.060562 0.396 179.07312 6.183 180.062378 0.248 180.067551 0.244 180.071533 0.138 180.080948 22.51 180.090195 0.136 180.099258 0.211 184.034241 0.71 185.042053 0.28 186.046494 0.114 187.054398 0.299 188.049637 0.222 188.06221 0.121 189.057159 0.125 189.069962 0.342 190.065186 0.619 191.072937 0.608 195.02655 0.27 196.02182 0.104 196.075714 0.348 199.045212 1.919 203.073166 0.415 204.080963 3.885 205.088608 0.202 208.034393 0.227 210.037567 0.169 211.045242 0.139 212.041122 0.184 212.053131 20.462999 212.064972 0.106 214.065582 0.127 214.069397 0.238 216.081085 0.471 217.088898 0.57 218.096802 0.411 222.037476 1.432 223.045334 2.825 224.053131 2.05 225.060959 0.117 235.045395 0.483 236.053116 9.429 237.060944 8.004 238.068771 1.185 248.143707 0.219 250.068741 0.586 251.076492 0.487 280.115784 11.353 311.157928 20.23 END IONS BEGIN IONS TITLE=CCMSLIB00010132473 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132473 SCANS=2749 42.033897 1.527 44.049564 3.177 55.054268 0.845 56.049503 1.635 57.057343 2.894 58.065098 52.636002 58.068329 0.515 69.069817 1.73 70.065071 17.669001 74.930916 0.547 76.927818 0.907 84.080719 15.105 98.096413 6.547 110.096191 0.568 112.111855 100.0 112.12011 1.495 112.125755 1.224 112.129951 0.852 113.119637 3.563 167.073349 0.925 172.952332 0.908 173.521744 0.557 173.525238 0.583 178.066208 0.493 179.073273 4.616 180.062378 0.557 180.067551 0.547 180.081131 29.945 180.099258 0.475 196.075623 0.57 199.045212 4.308 204.080841 1.012 212.053207 19.365 214.069397 0.535 218.096848 0.868 223.045486 2.562 224.053329 1.293 236.053406 8.594 237.06102 4.034 238.068909 0.566 280.115997 7.398 311.157928 45.424 END IONS BEGIN IONS TITLE=CCMSLIB00010132474 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132474 SCANS=2750 42.033897 2.901 44.049568 6.035 55.054268 1.606 56.049503 3.107 57.057339 5.499 58.065155 100.0 58.068413 0.959 69.069832 3.286 70.065109 33.568001 74.930916 1.039 76.927818 1.722 84.08078 28.697001 98.096443 12.439 112.112114 34.057999 167.073349 1.758 178.066208 0.936 179.073273 8.77 180.062378 1.058 180.067551 1.039 180.081146 56.889999 180.099258 0.902 196.075623 1.083 199.045319 8.185 204.080841 1.923 212.053375 36.790001 218.096848 1.65 223.045578 4.867 224.053543 2.456 236.053406 16.327999 237.061188 6.886 238.068909 1.074 END IONS BEGIN IONS TITLE=CCMSLIB00010132475 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132475 SCANS=2751 44.049538 0.634 57.057346 0.521 58.065052 27.917 58.068249 0.515 69.069778 0.698 70.065002 5.853 84.080627 5.383 98.096306 1.699 110.096191 0.568 112.111938 100.0 112.119865 1.495 112.12587 0.709 112.129951 0.852 113.11972 3.563 172.952332 0.908 173.525238 0.583 180.080841 1.069 199.045029 3.052 212.053101 15.145 214.069397 0.535 223.045197 0.871 224.052948 0.715 237.060928 4.034 280.116058 7.398 311.157928 12.824 END IONS BEGIN IONS TITLE=CCMSLIB00010132476 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132476 SCANS=2752 58.064838 10.16 70.064751 1.622 84.080383 1.887 112.111656 100.0 112.120377 1.986 112.125694 1.834 113.119476 2.687 173.521744 0.834 199.045242 1.524 212.052872 6.234 237.060516 0.9 280.115875 7.245 311.157959 68.066002 END IONS BEGIN IONS TITLE=CCMSLIB00010132477 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132477 SCANS=2753 42.033741 3.136 44.049416 5.566 55.054131 2.074 56.049362 3.899 57.057178 4.491 58.064964 100.0 58.068413 2.408 69.069649 3.442 70.064919 31.948999 76.927582 2.606 84.080551 27.559999 98.09623 13.67 112.111923 32.577 179.073227 9.774 180.081024 61.641998 180.099258 2.265 199.045151 8.8 212.053345 37.484001 223.045654 5.276 224.054108 2.109 236.05336 17.496 237.061066 5.348 END IONS BEGIN IONS TITLE=CCMSLIB00010132478 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132478 SCANS=2754 58.06488 28.832001 70.064827 6.114 84.080429 5.673 98.096153 2.266 112.111771 100.0 112.120209 1.737 112.12587 1.682 113.119476 3.94 180.080582 1.306 199.045029 3.615 212.053177 16.0 237.060898 6.148 280.116394 9.628 311.158417 14.067 END IONS BEGIN IONS TITLE=CCMSLIB00010132479 PEPMASS=311.158 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=MCE-DRUG NAME=Pecazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 INCHIAUX=CBHCDHNUZWWAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132479 SCANS=2755 58.064816 10.451 70.064682 2.288 112.11161 97.799004 112.120384 1.765 113.119339 3.119 173.522247 1.938 212.052917 7.134 280.115631 9.156 311.157928 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132480 PEPMASS=371.079 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=MCE-DRUG NAME=rebamipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132480 SCANS=2756 42.514858 0.107 44.013157 0.536 50.015152 1.636 51.02298 1.792 53.002239 1.521 54.016636 0.204 55.017899 0.109 56.964901 0.256 57.069855 0.185 60.98394 0.227 63.022953 1.342 65.038574 2.989 66.046379 1.116 68.997223 0.135 74.015083 5.298 75.022926 30.57 75.025375 0.266 76.030731 0.578 77.038574 0.893 79.021118 0.243 84.983948 2.264 86.999619 0.719 87.022949 0.129 89.038582 2.107 91.054298 0.313 93.033501 2.544 94.041313 4.107 95.049149 0.737 98.015144 0.145 99.022911 2.042 100.01815 0.126 101.038605 0.228 102.033829 0.176 103.054329 0.153 105.044693 0.135 110.999634 4.862 111.044083 1.037 113.015305 0.15 113.038643 0.252 114.04641 0.129 115.049629 0.162 115.054253 28.114 115.05703 0.257 115.058998 0.207 116.049545 1.927 117.057533 0.147 117.069977 0.344 119.049164 0.301 120.044518 0.104 121.039604 0.344 125.038612 4.571 125.041344 0.102 126.046532 0.149 127.054298 1.737 128.049606 0.868 128.062149 0.165 129.010178 17.534 129.013092 0.109 129.0448 0.259 130.028885 0.479 130.039963 0.165 130.065231 0.284 132.044586 0.303 133.064972 0.169 134.978806 0.201 136.931229 0.162 138.988327 0.272 138.994522 44.203999 138.999496 0.278 139.005753 16.035999 140.049576 1.538 141.057281 0.428 142.065201 8.865 143.04921 1.066 143.073135 0.318 144.08078 0.704 145.064896 4.253 146.060165 0.979 149.707794 0.169 149.71608 0.37 149.717697 0.219 149.722549 0.189 151.041702 0.441 152.042435 0.215 152.049576 28.573 153.04483 0.481 153.057388 0.7 154.06517 6.664 155.060425 1.664 156.021027 1.534 156.044464 0.174 159.068054 0.616 160.07576 0.505 161.059891 0.169 169.052429 0.132 170.052155 0.257 170.057007 0.312 170.060181 50.466999 170.068832 0.402 171.068008 3.108 172.075806 3.347 173.523544 0.306 173.526184 0.227 173.531311 0.184 174.055099 0.265 180.04454 10.002 180.055832 0.976 187.086685 1.396 188.070755 0.773 198.055084 8.796 216.017319 0.22 216.046539 0.142 216.049728 0.234 216.053574 0.609 216.056137 0.603 216.065765 100.0 216.078232 0.609 216.085312 0.109 268.26413 0.95 371.080383 2.03 END IONS BEGIN IONS TITLE=CCMSLIB00010132481 PEPMASS=371.079 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=MCE-DRUG NAME=rebamipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132481 SCANS=2757 57.069855 0.547 79.021118 0.717 110.99968 1.054 111.04435 0.617 115.05423 1.916 129.010132 5.563 134.978867 0.591 138.994354 56.82 139.0056 5.824 142.065125 5.251 144.080643 1.06 145.064682 0.841 152.049606 1.53 154.065109 5.763 156.020935 2.902 159.068054 1.818 160.075714 1.49 170.060181 49.063 171.067978 2.577 172.07579 5.486 173.5242 0.86 173.531311 0.541 180.044632 4.638 187.086685 4.118 188.070724 0.891 198.055038 11.876 216.017319 0.649 216.065765 100.0 268.26413 2.802 371.080383 5.987 END IONS BEGIN IONS TITLE=CCMSLIB00010132482 PEPMASS=371.079 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=MCE-DRUG NAME=rebamipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132482 SCANS=2758 57.069855 1.114 110.99968 2.147 111.04435 1.259 115.05423 3.904 129.010132 11.339 134.978867 1.205 138.994461 92.370003 139.005707 11.87 142.065125 10.703 144.080643 2.16 145.064682 1.714 152.049606 3.118 154.065109 11.746 156.021332 1.468 159.068054 3.706 160.075928 3.037 170.060181 100.0 171.067978 5.252 172.075806 11.182 173.531311 1.103 180.044632 9.452 188.070724 1.816 198.055038 24.205 216.06575 80.848999 END IONS BEGIN IONS TITLE=CCMSLIB00010132483 PEPMASS=371.079 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=MCE-DRUG NAME=rebamipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132483 SCANS=2759 138.994324 56.82 139.004852 0.808 156.020966 2.902 160.075531 0.808 170.060196 3.712 172.075684 2.986 173.5242 0.86 187.086807 2.682 198.055023 0.977 216.017242 0.649 216.065826 100.0 268.26416 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010132484 PEPMASS=371.079 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=MCE-DRUG NAME=rebamipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132484 SCANS=2760 79.021118 0.799 138.994263 41.902 156.020752 2.511 160.075394 0.644 170.060135 1.68 172.075974 1.361 187.086609 4.586 216.017395 0.681 216.065689 100.0 268.264099 2.733 371.080383 6.668 END IONS BEGIN IONS TITLE=CCMSLIB00010132485 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132485 SCANS=2761 41.038658 2.099 42.033913 13.286 44.049561 0.72 51.777699 0.232 53.038635 0.182 55.054276 0.243 56.049511 0.082 65.038605 0.782 67.017845 0.886 67.041656 0.495 67.054207 0.969 68.049461 8.109 68.051651 0.082 69.031357 0.099 69.033463 26.603001 69.035706 0.303 70.065132 1.226 71.024025 0.075 78.033813 0.211 80.049484 0.537 82.065094 8.003 82.068024 0.092 84.044373 0.247 84.080772 0.14 92.049431 0.127 94.065125 0.121 97.075958 0.587 98.059998 2.594 98.096405 0.135 109.076096 0.124 110.055695 0.243 110.060005 38.573002 110.064301 0.286 110.067924 0.219 110.077438 0.175 111.043968 0.65 111.055275 0.914 113.070953 0.119 119.060509 0.191 121.07608 0.112 123.055565 0.067 129.05481 0.103 137.070999 1.542 137.107376 0.16 138.054993 0.241 149.715256 0.239 149.717834 0.113 149.720322 0.068 150.078888 0.179 163.086685 0.218 165.065979 1.648 165.102371 1.115 173.519531 0.208 173.521561 0.091 173.5242 0.229 173.530075 0.193 174.079041 0.073 177.102631 0.057 178.11026 0.132 179.08168 4.422 179.118118 0.187 187.086884 0.078 189.102463 0.923 207.066727 0.322 207.076782 0.187 207.088318 0.065 207.09491 0.161 207.097961 0.092 207.10144 0.61 207.103851 0.424 207.113052 100.0 207.122131 0.546 207.124664 0.573 207.127975 0.391 207.131317 0.077 207.134293 0.088 207.158829 0.354 208.116241 0.062 427.214172 5.728 427.283386 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010132486 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132486 SCANS=2762 41.038441 0.328 42.033772 0.605 51.776558 0.246 67.053886 0.314 68.049164 1.06 69.033188 10.08 70.065079 0.259 82.064804 4.312 97.075706 0.818 98.059731 2.32 110.059738 33.841 110.067764 0.444 110.077438 0.354 111.043732 0.886 137.070709 0.323 165.065781 1.406 165.102112 0.317 173.519531 0.421 173.522522 0.407 173.530075 0.391 179.081604 2.392 189.102402 0.651 207.066727 0.653 207.076782 0.38 207.113037 100.0 207.158829 0.717 427.214172 11.608 427.283386 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010132487 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132487 SCANS=2763 41.038441 0.593 42.033772 1.094 67.053886 0.568 68.049164 1.918 69.033188 18.237 70.065079 0.469 82.064796 7.802 97.075737 1.481 98.059708 4.197 110.059731 61.230999 110.067764 0.803 110.077438 0.64 111.043732 1.603 137.070709 0.584 165.065704 2.543 165.102005 0.57 173.518936 0.6 173.529922 0.708 179.081619 4.328 189.102402 1.178 207.112976 100.0 207.158417 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010132488 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132488 SCANS=2764 173.518936 1.525 173.530243 1.451 207.113098 100.0 427.214172 50.556999 427.283386 1.061 END IONS BEGIN IONS TITLE=CCMSLIB00010132489 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132489 SCANS=2765 51.776558 0.246 69.033218 1.481 82.064842 0.732 97.07563 0.295 98.059814 0.707 110.059769 10.642 165.066101 0.351 165.102203 0.317 173.520477 0.421 173.522522 0.407 179.081589 0.979 207.066727 0.653 207.076782 0.38 207.113052 100.0 207.159042 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010132490 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132490 SCANS=2766 41.038441 0.593 42.033772 1.094 67.053886 0.568 68.049149 1.918 69.03318 18.237 70.065079 0.469 82.064789 7.802 97.075737 1.481 98.059708 4.197 110.059723 61.230999 110.067764 0.803 110.077438 0.64 111.043732 1.603 137.070709 0.584 165.065704 2.543 165.102005 0.57 173.529922 0.708 179.081573 4.328 189.102402 1.178 207.112946 100.0 207.158417 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010132491 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132491 SCANS=2767 173.518936 1.525 207.113068 100.0 427.21405 50.556999 427.283386 1.061 END IONS BEGIN IONS TITLE=CCMSLIB00010132492 PEPMASS=427.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paliperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132492 SCANS=2768 51.776558 0.246 69.033218 1.481 82.064842 0.732 97.07563 0.295 98.059814 0.707 110.059769 10.642 165.066101 0.351 165.102203 0.317 173.522522 0.407 179.081589 0.979 207.066727 0.653 207.076782 0.38 207.113052 100.0 207.159042 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010132493 PEPMASS=120.066 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=MCE-DRUG NAME=L-threonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132493 SCANS=2769 41.026047 0.1 41.038555 0.344 42.009968 0.165 42.033817 0.617 43.017776 0.403 43.041664 0.08 44.049412 0.126 44.979256 0.946 45.03339 0.836 45.987083 1.265 46.028725 2.19 46.9949 11.614 46.997406 0.374 46.999828 0.136 51.022915 0.752 53.01334 0.266 53.038551 0.078 56.046047 0.28 56.049408 61.021999 56.052818 1.235 56.055794 0.593 56.964664 0.761 57.033409 6.244 57.036804 0.106 57.057293 0.156 58.028561 0.342 58.065071 0.494 59.036407 0.112 61.010506 4.65 62.018307 1.988 62.989735 1.818 63.997559 33.721001 64.001312 0.756 64.003578 0.594 64.00779 0.164 65.038368 0.112 68.982407 0.17 69.486351 0.258 74.023613 0.334 74.054291 0.312 74.059853 100.0 74.064568 2.015 74.067284 1.501 74.069496 0.979 74.072472 0.408 74.075325 0.268 74.077942 0.129 75.043869 3.021 76.030708 0.049 76.039291 0.126 76.998146 0.656 77.038445 0.563 77.987709 0.219 78.491646 0.734 79.021057 59.742001 79.026077 1.192 79.029388 1.018 79.03167 0.601 79.034966 0.241 79.037918 0.126 84.044312 4.105 85.028389 0.143 86.003441 1.309 87.496964 0.237 88.506195 0.456 91.054085 0.513 93.069771 0.219 95.00872 2.057 95.048988 1.569 97.511467 1.119 102.046318 0.194 102.054863 32.300999 102.061775 0.52 102.067177 0.365 102.070549 0.276 102.075241 0.118 103.054108 1.615 105.044571 0.24 106.516876 0.486 107.997658 0.097 109.491478 0.16 118.496872 0.155 120.065521 13.852 120.080849 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132494 PEPMASS=120.066 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=MCE-DRUG NAME=L-threonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132494 SCANS=2770 41.038509 0.344 42.009968 0.165 42.033772 0.617 43.017776 0.403 44.049412 0.126 44.979256 0.946 45.03339 0.836 45.987083 1.265 46.028675 2.19 46.9949 11.614 46.997406 0.374 46.999828 0.136 51.022823 0.211 53.013317 0.266 56.045979 0.28 56.049351 61.021999 56.053097 1.235 56.055794 0.593 56.964657 0.761 57.033371 6.244 57.036804 0.106 58.028561 0.342 58.065014 0.494 59.036407 0.112 61.010506 4.65 62.018307 1.988 62.989731 1.818 63.997559 33.721001 64.001312 0.756 64.003578 0.594 64.00779 0.164 65.038368 0.112 68.982407 0.17 69.486351 0.258 74.023666 0.245 74.054291 0.312 74.059853 100.0 74.064568 2.015 74.067284 1.501 74.069496 0.979 74.072472 0.408 74.075325 0.268 74.077942 0.129 75.043869 3.021 76.039291 0.126 76.998146 0.656 77.038322 0.327 77.987709 0.219 78.491631 0.734 79.021057 59.742001 79.026077 1.192 79.029388 1.018 79.03167 0.601 79.034966 0.241 79.037918 0.126 84.044281 3.349 85.028442 0.143 86.003441 1.309 87.496964 0.237 88.506195 0.456 91.05407 0.513 93.069756 0.204 95.008728 2.057 95.048935 1.569 97.511467 1.119 102.054855 32.300999 102.061775 0.52 102.067177 0.365 102.070549 0.276 102.075241 0.118 103.054108 0.655 105.044548 0.24 106.516876 0.486 107.997658 0.097 109.491478 0.16 118.496872 0.155 120.065521 13.852 120.080849 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132495 PEPMASS=120.066 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=MCE-DRUG NAME=L-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132495 SCANS=2771 41.038509 0.75 42.009968 0.36 42.033772 1.347 43.017776 0.878 44.049412 0.275 44.979256 2.064 45.03339 1.825 45.987083 2.761 46.028656 4.778 46.9949 25.341 46.997406 0.815 46.9986 0.605 46.999828 0.296 51.022823 0.459 53.013317 0.581 56.04932 100.0 56.052494 2.278 56.054268 1.924 56.055759 1.043 56.057701 0.484 56.96463 1.66 57.033344 13.625 57.036804 0.231 58.028561 0.746 58.064972 0.603 59.036407 0.243 61.010483 10.146 62.018303 4.338 62.989727 3.966 63.997551 73.575996 64.001312 1.649 64.003578 1.297 64.005333 0.736 64.00779 0.358 65.038368 0.244 68.982407 0.37 69.486351 0.563 74.059814 10.664 75.043861 6.593 77.038322 0.714 77.987709 0.479 78.491631 1.601 79.021004 18.427999 79.026077 0.354 79.02932 0.303 84.044212 0.266 86.003372 0.36 87.496964 0.516 91.05407 1.12 95.048935 3.422 103.054008 1.4 105.044548 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010132496 PEPMASS=120.066 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=MCE-DRUG NAME=L-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132496 SCANS=2772 46.028698 0.658 56.045986 0.275 56.049377 45.709 56.052708 0.63 56.054363 0.956 56.055832 0.459 56.057693 0.177 56.964878 0.097 57.033413 2.071 58.065022 0.442 61.01059 0.494 63.997681 0.599 74.023636 0.16 74.05986 100.0 74.064545 1.884 74.067322 1.501 74.069519 0.979 74.072357 0.354 74.075348 0.268 75.043915 0.302 76.998146 0.656 79.021072 59.742001 79.026054 0.97 79.029411 1.018 79.0317 0.601 79.034828 0.215 79.037918 0.126 84.044296 3.262 86.003448 1.309 88.506195 0.456 93.069733 0.177 95.00872 0.138 97.511475 1.119 102.054871 32.300999 102.061676 0.52 102.067223 0.365 102.070541 0.276 102.075241 0.118 103.054245 0.323 106.516846 0.106 107.997658 0.097 109.491486 0.16 120.065536 13.852 120.080879 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132497 PEPMASS=120.066 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=MCE-DRUG NAME=L-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132497 SCANS=2773 46.028706 1.05 56.045967 0.312 56.049355 67.919998 56.052624 1.374 56.054317 1.352 56.05579 0.66 56.057743 0.288 57.033398 3.457 58.065029 0.55 61.010555 1.655 62.018333 0.242 62.989807 0.134 63.997623 2.017 74.023682 0.273 74.054291 0.347 74.059837 100.0 74.06459 2.243 74.067245 1.519 74.069466 1.031 74.072571 0.454 74.075272 0.139 74.077942 0.143 75.043892 0.932 76.039291 0.14 79.021042 65.778999 79.026093 1.327 79.029381 1.062 79.031631 0.636 79.035095 0.268 84.044266 3.728 85.028442 0.159 86.003448 0.719 93.069771 0.227 95.008728 2.29 97.511429 0.397 102.054832 23.101999 102.061905 0.415 102.067108 0.239 102.070564 0.206 103.054138 0.729 106.516884 0.541 109.491463 0.141 118.496872 0.173 120.065491 5.156 120.080803 2.665 END IONS BEGIN IONS TITLE=CCMSLIB00010132498 PEPMASS=120.066 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=MCE-DRUG NAME=D-threonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-STHAYSLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132498 SCANS=2774 41.026047 0.1 41.038555 0.344 42.009968 0.165 42.033817 0.617 43.017776 0.403 43.041664 0.08 44.049412 0.126 44.979256 0.946 45.03339 0.836 45.987083 1.265 46.028725 2.19 46.9949 11.614 46.997406 0.374 46.999828 0.136 51.022915 0.752 53.01334 0.266 53.038551 0.078 56.046047 0.28 56.049408 61.021999 56.052818 1.235 56.055794 0.593 56.964664 0.761 57.033409 6.244 57.036804 0.106 57.057293 0.156 58.028561 0.342 58.065071 0.494 59.036407 0.112 61.010506 4.65 62.018307 1.988 62.989735 1.818 63.997559 33.721001 64.001312 0.756 64.003578 0.594 64.00779 0.164 65.038368 0.112 68.982407 0.17 69.486351 0.258 74.023613 0.334 74.054291 0.312 74.059853 100.0 74.064568 2.015 74.067284 1.501 74.069496 0.979 74.072472 0.408 74.075325 0.268 74.077942 0.129 75.043869 3.021 76.030708 0.049 76.039291 0.126 76.998146 0.656 77.038445 0.563 77.987709 0.219 78.491646 0.734 79.021057 59.742001 79.026077 1.192 79.029388 1.018 79.03167 0.601 79.034966 0.241 79.037918 0.126 84.044312 4.105 85.028389 0.143 86.003441 1.309 87.496964 0.237 88.506195 0.456 91.054085 0.513 93.069771 0.219 95.00872 2.057 95.048988 1.569 97.511467 1.119 102.046318 0.194 102.054863 32.300999 102.061775 0.52 102.067177 0.365 102.070549 0.276 102.075241 0.118 103.054108 1.615 105.044571 0.24 106.516876 0.486 107.997658 0.097 109.491478 0.16 118.496872 0.155 120.065521 13.852 120.080849 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132499 PEPMASS=120.066 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=MCE-DRUG NAME=D-threonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-STHAYSLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132499 SCANS=2775 41.038509 0.344 42.009968 0.165 42.033772 0.617 43.017776 0.403 44.049412 0.126 44.979256 0.946 45.03339 0.836 45.987083 1.265 46.028675 2.19 46.9949 11.614 46.997406 0.374 46.999828 0.136 51.022823 0.211 53.013317 0.266 56.045979 0.28 56.049351 61.021999 56.053097 1.235 56.055794 0.593 56.964657 0.761 57.033371 6.244 57.036804 0.106 58.028561 0.342 58.065014 0.494 59.036407 0.112 61.010506 4.65 62.018307 1.988 62.989731 1.818 63.997559 33.721001 64.001312 0.756 64.003578 0.594 64.00779 0.164 65.038368 0.112 68.982407 0.17 69.486351 0.258 74.023666 0.245 74.054291 0.312 74.059853 100.0 74.064568 2.015 74.067284 1.501 74.069496 0.979 74.072472 0.408 74.075325 0.268 74.077942 0.129 75.043869 3.021 76.039291 0.126 76.998146 0.656 77.038322 0.327 77.987709 0.219 78.491631 0.734 79.021057 59.742001 79.026077 1.192 79.029388 1.018 79.03167 0.601 79.034966 0.241 79.037918 0.126 84.044281 3.349 85.028442 0.143 86.003441 1.309 87.496964 0.237 88.506195 0.456 91.05407 0.513 93.069756 0.204 95.008728 2.057 95.048935 1.569 97.511467 1.119 102.054855 32.300999 102.061775 0.52 102.067177 0.365 102.070549 0.276 102.075241 0.118 103.054108 0.655 105.044548 0.24 106.516876 0.486 107.997658 0.097 109.491478 0.16 118.496872 0.155 120.065521 13.852 120.080849 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132500 PEPMASS=120.066 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=MCE-DRUG NAME=D-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-STHAYSLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132500 SCANS=2776 41.038509 0.75 42.009968 0.36 42.033772 1.347 43.017776 0.878 44.049412 0.275 44.979256 2.064 45.03339 1.825 45.987083 2.761 46.028656 4.778 46.9949 25.341 46.997406 0.815 46.9986 0.605 46.999828 0.296 51.022823 0.459 53.013317 0.581 56.04932 100.0 56.052494 2.278 56.054268 1.924 56.055759 1.043 56.057701 0.484 56.96463 1.66 57.033344 13.625 57.036804 0.231 58.028561 0.746 58.064972 0.603 59.036407 0.243 61.010483 10.146 62.018303 4.338 62.989727 3.966 63.997551 73.575996 64.001312 1.649 64.003578 1.297 64.005333 0.736 64.00779 0.358 65.038368 0.244 68.982407 0.37 69.486351 0.563 74.059814 10.664 75.043861 6.593 77.038322 0.714 77.987709 0.479 78.491631 1.601 79.021004 18.427999 79.026077 0.354 79.02932 0.303 84.044212 0.266 86.003372 0.36 87.496964 0.516 91.05407 1.12 95.048935 3.422 103.054008 1.4 105.044548 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010132501 PEPMASS=120.066 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=MCE-DRUG NAME=D-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-STHAYSLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132501 SCANS=2777 46.028698 0.658 56.045986 0.275 56.049377 45.709 56.052708 0.63 56.054363 0.956 56.055832 0.459 56.057693 0.177 56.964878 0.097 57.033413 2.071 58.065022 0.442 61.01059 0.494 63.997681 0.599 74.023636 0.16 74.05986 100.0 74.064545 1.884 74.067322 1.501 74.069519 0.979 74.072357 0.354 74.075348 0.268 75.043915 0.302 76.998146 0.656 79.021072 59.742001 79.026054 0.97 79.029411 1.018 79.0317 0.601 79.034828 0.215 79.037918 0.126 84.044296 3.262 86.003448 1.309 88.506195 0.456 93.069733 0.177 95.00872 0.138 97.511475 1.119 102.054871 32.300999 102.061676 0.52 102.067223 0.365 102.070541 0.276 102.075241 0.118 103.054245 0.323 106.516846 0.106 107.997658 0.097 109.491486 0.16 120.065536 13.852 120.080879 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010132502 PEPMASS=120.066 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=MCE-DRUG NAME=D-threonine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-STHAYSLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132502 SCANS=2778 46.028706 1.05 56.045967 0.312 56.049355 67.919998 56.052624 1.374 56.054317 1.352 56.05579 0.66 56.057743 0.288 57.033398 3.457 58.065029 0.55 61.010555 1.655 62.018333 0.242 62.989807 0.134 63.997623 2.017 74.023682 0.273 74.054291 0.347 74.059837 100.0 74.06459 2.243 74.067245 1.519 74.069466 1.031 74.072571 0.454 74.075272 0.139 74.077942 0.143 75.043892 0.932 76.039291 0.14 79.021042 65.778999 79.026093 1.327 79.029381 1.062 79.031631 0.636 79.035095 0.268 84.044266 3.728 85.028442 0.159 86.003448 0.719 93.069771 0.227 95.008728 2.29 97.511429 0.397 102.054832 23.101999 102.061905 0.415 102.067108 0.239 102.070564 0.206 103.054138 0.729 106.516884 0.541 109.491463 0.141 118.496872 0.173 120.065491 5.156 120.080803 2.665 END IONS BEGIN IONS TITLE=CCMSLIB00010132503 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132503 SCANS=2779 41.038528 0.902 42.033794 4.775 43.054157 0.439 43.292606 0.157 43.294987 0.241 44.049389 33.549999 44.051598 1.129 44.053871 0.32 54.033859 0.059 55.041634 0.19 55.054123 0.185 55.934242 1.846 56.049355 8.941 56.05249 0.264 56.94202 0.163 58.064972 3.967 60.986443 0.207 68.049286 0.747 70.061394 0.155 70.064926 30.163 70.069214 0.561 70.071754 0.598 70.07383 0.276 71.060181 0.131 72.080521 0.994 72.936935 0.311 78.996941 0.234 80.992661 0.063 82.064934 0.22 83.06015 0.919 84.068016 2.77 84.080574 10.443 84.086212 0.226 84.089272 0.172 85.075798 0.901 87.086311 0.166 87.091454 26.982 87.097305 0.586 87.10096 0.437 87.1036 0.257 90.94738 0.2 91.955566 0.139 96.960777 0.198 97.007408 0.602 97.075874 0.329 98.083717 0.827 99.003159 0.394 99.091705 0.134 102.947609 0.17 105.934456 0.149 111.091202 0.256 112.099373 0.088 113.107178 21.830999 113.11174 0.082 113.11528 0.403 113.121475 0.279 114.971245 0.585 122.019119 0.628 128.950531 0.512 130.133774 2.915 132.003601 0.411 132.1017 0.283 146.96109 0.145 150.014069 0.573 156.149521 1.152 173.079071 0.325 173.176132 100.0 173.211472 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010132504 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132504 SCANS=2780 41.038498 0.902 42.033749 4.775 43.054119 0.439 43.292606 0.157 43.294987 0.241 44.049381 33.549999 44.051598 1.129 44.053871 0.32 55.054123 0.185 55.934242 1.846 56.049328 8.941 56.05249 0.264 56.94202 0.163 58.064953 3.967 68.049263 0.747 70.061394 0.155 70.064888 30.163 70.069214 0.561 70.071754 0.598 70.07383 0.276 71.060181 0.131 72.080498 0.994 72.936897 0.311 78.996872 0.169 82.06488 0.22 83.060081 0.919 84.067993 2.77 84.080544 10.443 84.086212 0.226 84.089272 0.172 85.075798 0.901 87.086311 0.166 87.091446 26.982 87.097305 0.586 87.10096 0.437 87.1036 0.257 90.94738 0.2 91.955566 0.139 96.960777 0.198 97.007339 0.602 97.075775 0.329 98.083664 0.827 99.003143 0.394 99.091789 0.134 102.947609 0.17 105.934456 0.149 111.091202 0.256 113.107155 21.830999 113.11528 0.403 113.121475 0.279 114.971245 0.585 122.019051 0.456 128.950531 0.512 130.133774 2.915 132.003601 0.411 132.1017 0.283 146.96109 0.145 150.014069 0.573 156.149521 1.152 173.079071 0.325 173.176132 100.0 173.211472 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010132505 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132505 SCANS=2781 41.038486 2.689 42.033737 14.233 43.054165 1.309 44.049374 100.0 44.05159 3.366 44.053902 0.953 55.054123 0.551 55.934216 5.502 56.049309 26.65 56.052486 0.698 56.94202 0.485 58.06493 8.005 68.049217 2.226 70.064857 89.903 70.069168 1.671 70.071793 1.782 70.07383 0.822 72.080513 1.856 72.936836 0.927 78.996872 0.504 82.064888 0.6 83.060104 2.739 84.06794 6.424 84.080505 20.865 85.075722 2.15 87.091431 27.641001 87.097275 0.526 90.947327 0.596 97.007347 1.794 97.075775 0.982 98.083611 1.91 99.003113 1.059 113.107101 11.838 122.01889 0.447 END IONS BEGIN IONS TITLE=CCMSLIB00010132506 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132506 SCANS=2782 43.292606 0.157 43.294987 0.241 44.049366 1.368 55.934093 0.152 56.049305 0.738 58.064884 0.526 70.064842 0.972 72.080421 0.439 84.067894 0.23 84.080444 1.046 85.075844 0.209 87.091377 14.447 87.09729 0.306 87.101051 0.245 91.955566 0.139 96.960777 0.198 105.934456 0.149 113.107086 20.33 113.115196 0.367 113.121506 0.279 114.971275 0.585 122.018929 0.4 128.950531 0.512 130.133713 2.915 132.003601 0.411 132.1017 0.283 146.96109 0.145 150.014069 0.573 156.14949 1.152 173.079071 0.325 173.176132 100.0 173.211472 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010132507 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132507 SCANS=2783 41.038544 0.955 42.033779 6.34 43.054054 1.115 44.049397 83.973999 44.051605 3.622 44.053833 0.865 55.934292 5.064 56.049347 32.078999 56.052494 0.978 58.064976 14.703 68.049324 1.824 70.061394 0.573 70.064926 83.831001 70.06926 1.979 70.071709 1.685 70.073822 0.691 71.060181 0.484 72.080528 3.682 72.937012 0.606 82.064873 0.814 83.059998 1.107 84.068047 10.266 84.080582 38.702 84.086212 0.837 84.089272 0.638 85.075851 3.338 87.086311 0.613 87.091492 100.0 87.097321 2.171 87.100914 1.62 87.1036 0.954 90.947441 0.574 97.007324 0.868 98.083702 3.063 99.003166 1.462 99.091789 0.498 102.947609 0.631 111.091202 0.95 113.107231 80.906998 113.115356 1.493 113.121437 1.025 114.971146 0.578 122.019203 1.689 130.133865 6.328 156.149628 1.123 173.176361 12.465 END IONS BEGIN IONS TITLE=CCMSLIB00010132508 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132508 SCANS=2784 41.038494 2.579 42.033752 13.751 43.054218 1.302 44.049393 100.0 44.051594 2.689 44.052773 2.297 55.934231 7.111 56.049324 23.57 56.942001 0.852 58.064964 8.173 68.049232 2.51 70.064888 87.726997 70.069115 0.916 70.071831 1.665 72.080566 1.35 72.93689 1.154 83.060104 1.621 84.06797 6.104 84.080536 18.136 85.075752 1.902 87.091461 24.524 97.007553 1.013 98.083633 1.834 113.107124 11.845 END IONS BEGIN IONS TITLE=CCMSLIB00010132509 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132509 SCANS=2785 44.049332 1.253 56.049263 0.7 58.064857 0.582 70.064819 0.903 84.080345 1.082 87.091324 14.422 113.107002 20.74 113.115067 0.346 114.971252 1.042 122.01873 0.448 128.950439 0.564 130.133621 3.217 150.013947 0.5 156.149429 1.185 173.176025 100.0 173.211502 0.601 END IONS BEGIN IONS TITLE=CCMSLIB00010132510 PEPMASS=173.176 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=MCE-DRUG NAME=Cyclen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CNCCNCCNCCN1 INCHI=InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 INCHIAUX=QBPPRVHXOZRESW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132510 SCANS=2786 41.038681 1.213 42.033966 6.637 44.04776 1.405 44.049603 83.808998 55.934513 7.812 56.049583 32.076 58.065243 14.163 68.049614 2.066 70.061394 1.414 70.065224 82.970001 72.080902 2.589 72.937119 1.241 84.06839 11.445 84.080963 38.803001 85.076271 4.044 87.086311 1.513 87.091873 100.0 98.084076 3.131 99.003708 1.256 113.107704 82.362 122.019768 1.539 130.134338 6.368 156.149857 1.244 173.176987 10.991 END IONS BEGIN IONS TITLE=CCMSLIB00010132511 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132511 SCANS=2787 41.038635 2.379 42.033878 1.079 43.017845 1.643 43.054218 0.614 44.049507 3.885 45.033508 1.532 45.987114 1.046 46.994942 1.929 51.02298 6.115 53.038548 1.605 55.017826 1.181 55.054195 1.621 56.049416 3.446 56.964668 0.967 57.033421 2.606 58.065033 2.052 59.036575 1.398 60.044346 2.907 61.010517 1.005 62.018299 9.449 63.997608 0.7 65.038582 22.568001 67.041672 0.382 67.054146 9.019 68.049408 4.038 69.033325 3.129 70.028702 1.151 70.065063 2.537 71.012497 0.482 71.048996 1.8 72.044319 4.438 73.028389 0.51 74.059914 15.851 74.064919 0.531 77.038567 3.96 79.020973 2.488 79.054138 1.029 80.049362 1.883 81.03334 2.628 82.065033 1.499 83.049042 3.156 84.044304 0.841 85.028214 0.811 86.059921 1.414 89.038521 0.741 90.046356 0.528 91.054245 0.4 92.049484 0.322 92.070435 16.038 93.033478 10.587 93.057297 0.514 94.065079 4.406 95.049103 19.739 96.044411 0.564 96.080643 0.745 97.028267 1.199 98.05999 3.117 99.043884 1.723 100.075661 0.486 102.054779 1.956 104.070435 3.306 105.044724 0.564 106.065063 1.021 107.049149 0.597 110.060005 3.341 111.041969 0.225 111.044029 12.352 111.067764 0.236 112.075691 0.572 113.059616 0.88 114.054787 0.485 115.054199 0.416 116.070557 7.176 117.057289 1.244 118.086143 1.805 120.080818 0.544 122.059998 1.891 123.043961 3.445 124.075645 1.45 128.070587 1.292 133.052307 0.252 134.060028 2.465 134.0811 4.52 136.075592 0.652 140.070602 1.392 141.054886 0.756 142.086151 1.365 143.001709 0.626 148.07576 0.752 152.070587 1.101 154.086212 1.41 158.0811 0.922 166.086472 0.839 168.102066 1.029 170.081558 1.82 172.097122 0.686 173.524643 0.614 173.528442 0.452 178.086792 0.811 178.957794 0.56 179.965622 0.982 184.097183 1.023 186.112488 0.985 188.091797 0.449 189.949905 1.122 196.096893 2.729 206.102539 2.035 207.960602 4.434 214.107788 2.798 232.118576 2.378 250.128784 6.153 268.070862 0.677 268.139465 100.0 268.206421 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010132512 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132512 SCANS=2788 41.038563 1.57 42.03384 1.009 43.017803 1.643 43.054218 0.614 44.049438 3.689 45.033451 1.532 45.987114 1.046 46.994942 1.929 53.038479 1.605 55.01778 1.181 55.054134 1.621 56.049377 3.446 56.964668 0.967 57.033386 2.606 58.064983 2.052 60.04427 2.776 61.010517 1.005 62.018299 9.449 63.997608 0.7 65.038483 1.935 67.054077 9.019 68.049324 3.293 69.03331 3.129 70.028641 0.581 70.064972 2.384 71.012497 0.482 71.048996 1.8 72.044228 3.182 73.028389 0.51 74.059845 15.851 74.064919 0.531 79.020973 2.488 79.0541 1.029 80.049324 1.883 81.03334 2.628 82.064964 1.499 83.048981 3.156 84.044304 0.841 85.028214 0.811 86.05986 1.414 92.070396 16.038 93.03334 1.178 94.06498 3.226 95.048981 8.916 96.044395 0.564 96.080643 0.745 97.028267 1.199 98.059921 2.527 99.043884 1.723 100.075661 0.486 102.054779 1.956 104.070435 3.306 106.065033 1.021 107.049149 0.597 110.059944 1.656 111.043945 5.833 112.075691 0.572 113.059616 0.88 114.054787 0.485 116.070503 6.046 118.086143 1.805 120.080818 0.544 122.059998 1.891 123.043961 3.445 124.075645 1.45 128.070587 1.292 134.059906 0.528 134.081039 4.52 136.075592 0.652 140.070602 1.392 141.054886 0.756 142.086151 1.365 143.001709 0.626 148.07576 0.752 152.070587 1.101 154.086212 1.41 158.0811 0.922 166.086472 0.839 168.102066 1.029 170.081558 1.82 172.097122 0.686 173.524643 0.614 173.528442 0.452 178.086792 0.811 178.957794 0.56 179.965622 0.982 184.097183 1.023 186.112488 0.985 188.091797 0.449 189.949905 1.122 196.096893 2.729 206.102539 2.035 207.960602 4.434 214.107788 2.798 232.118576 2.378 250.128784 6.153 268.070862 0.677 268.139465 100.0 268.206421 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010132513 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132513 SCANS=2789 41.038563 16.322001 42.03384 10.488 43.017807 17.079 43.054218 6.378 44.049446 38.34 45.033451 15.926 45.987106 10.874 46.994953 20.052 53.038494 16.679001 55.017727 12.27 55.054127 16.846001 56.049393 35.813999 56.964668 10.047 57.033405 27.084999 58.065002 21.327999 60.044296 28.854 61.010521 10.445 62.018353 74.398003 63.997581 7.278 65.03846 20.112 67.054092 93.742996 68.049339 34.227001 69.033333 32.527 70.028641 6.036 70.06498 24.781 71.012497 5.005 71.049026 18.705999 72.044235 33.077 73.028389 5.301 74.059875 100.0 79.021049 14.819 79.054123 10.692 80.049324 19.575001 81.033348 27.309999 82.064934 15.577 83.048996 32.806999 84.044304 8.743 85.028275 7.89 86.059906 14.695 92.070488 50.550999 93.033394 12.243 94.064995 33.533001 95.049004 85.404999 96.044395 5.866 96.080688 7.748 97.028275 12.457 98.059921 25.878 99.043861 9.17 102.054764 11.858 104.070404 11.162 106.065086 10.608 107.049271 6.205 110.059982 17.214001 111.043991 48.838001 112.075775 5.072 113.059792 5.355 116.070618 24.066 120.081085 5.442 122.059959 18.292999 123.043983 19.976 124.075645 10.436 128.070496 6.38 134.059906 5.485 134.081024 9.23 136.075775 6.12 140.070374 6.634 142.086151 5.926 152.07074 5.558 154.086304 8.99 168.102325 5.105 173.524399 4.99 196.09639 5.311 END IONS BEGIN IONS TITLE=CCMSLIB00010132514 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132514 SCANS=2790 62.018173 3.37 74.059685 1.767 79.020844 2.488 92.070267 7.932 95.048958 0.546 104.070305 0.464 111.043602 0.938 116.070374 1.035 123.043762 0.606 134.080841 1.816 173.524826 0.614 179.965622 0.982 189.949905 1.122 196.096558 1.418 206.102493 1.189 207.960602 4.434 214.107468 1.889 232.118301 2.378 250.128723 6.153 268.070862 0.677 268.139465 100.0 268.206421 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010132515 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132515 SCANS=2791 41.038559 3.77 43.017796 6.439 44.049419 10.682 45.033451 4.132 45.987129 4.325 46.994911 5.7 53.038441 3.601 55.017883 3.999 55.054153 4.102 56.049351 13.766 57.033344 7.45 58.064953 7.251 60.044235 13.412 61.010509 3.666 62.018307 58.917 63.99765 2.98 65.038536 4.799 67.054054 33.604 68.049301 12.386 69.033287 13.622 70.064949 8.127 71.048965 9.843 72.044205 13.205 74.059837 98.834 74.064919 3.309 79.02108 13.52 79.054054 3.74 80.049316 5.569 81.033325 10.429 82.065041 4.689 83.048958 14.454 85.028152 5.056 86.059799 7.816 92.070442 100.0 93.033234 3.877 94.064957 12.226 95.048965 55.596001 96.080582 3.485 97.028259 7.288 98.059921 15.756 99.0439 10.745 100.075661 3.03 102.054794 12.199 104.070457 20.611 106.064957 4.917 107.049026 3.698 110.059891 8.309 111.043961 36.369999 112.075623 3.569 113.059509 5.488 114.054787 3.022 116.07048 37.700001 118.086143 11.255 120.080559 3.39 122.060036 11.789 123.043991 21.483 124.075645 9.04 128.070633 8.058 134.081116 28.181999 136.075439 4.068 140.070709 8.681 141.054886 4.715 142.086151 8.51 143.001709 3.904 148.07576 4.687 152.070511 6.867 154.086151 8.791 158.0811 5.747 166.086472 5.232 168.101944 6.417 170.081558 11.35 172.097122 4.276 173.528442 2.818 178.086792 5.06 178.957794 3.494 184.097183 6.381 186.112488 6.141 188.091797 2.802 196.097153 17.016001 206.10257 12.688 214.108002 17.448 232.119064 8.893 250.129105 7.737 268.140076 22.306 END IONS BEGIN IONS TITLE=CCMSLIB00010132516 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132516 SCANS=2792 41.038582 16.322001 42.033821 10.488 43.017826 14.793 43.054188 6.378 44.04945 38.34 45.033463 15.926 46.994961 10.708 53.03846 12.794 55.017704 12.27 55.054134 16.846001 56.049397 32.923 56.964668 10.047 57.033409 26.009001 58.065006 21.327999 60.044289 27.264999 61.010529 7.045 62.018356 37.071999 63.997547 5.402 65.038467 20.112 67.0541 93.742996 68.049316 29.733999 69.033348 29.589001 70.028671 5.188 70.064987 23.871 71.049019 18.018 72.044258 31.797001 73.028389 5.301 74.059891 100.0 79.021072 14.819 79.054161 10.692 80.049316 19.575001 81.033386 25.708 82.064926 15.577 83.049034 28.788 84.044235 8.743 85.028282 7.89 86.059906 11.561 92.070503 41.542 93.033371 12.243 94.064964 31.174 95.049004 85.302002 96.044395 5.866 96.080376 7.521 97.028244 12.457 98.059921 25.878 99.04393 7.641 102.054695 11.611 104.070351 11.002 106.065155 10.608 107.049271 6.205 110.059944 14.461 111.043999 44.247002 116.070618 22.486 120.081261 5.065 122.059845 15.769 123.044044 14.706 124.075676 9.727 128.070496 6.38 134.080994 9.23 140.070541 6.16 142.085876 5.926 154.086182 7.392 173.524399 4.99 END IONS BEGIN IONS TITLE=CCMSLIB00010132517 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132517 SCANS=2793 62.018188 1.815 74.059715 1.767 79.020844 2.488 92.07029 7.932 95.048958 0.546 104.070305 0.464 111.043602 0.938 116.07045 1.035 123.043762 0.606 134.080902 1.816 173.524826 0.614 179.965973 0.677 196.096649 1.418 206.102509 1.189 207.960678 2.934 214.107635 1.889 232.1185 2.378 250.128754 6.153 268.070862 0.677 268.139496 100.0 268.20636 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010132518 PEPMASS=268.139 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=MCE-DRUG NAME=voglibose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=FZNCGRZWXLXZSZ-CIQUZCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132518 SCANS=2794 43.017807 6.439 44.049458 10.555 45.033451 4.132 46.994911 3.724 53.038582 3.104 55.017883 3.999 55.054157 4.102 56.049374 13.766 57.033356 7.45 58.064964 6.559 60.04427 12.38 61.010571 3.666 62.018349 29.912001 63.99765 2.98 65.038536 4.799 67.054085 33.604 68.04937 12.386 69.033318 13.622 70.064964 8.127 71.048996 9.843 72.044243 13.205 74.059875 98.834 79.021133 13.52 80.049339 5.569 81.033379 9.979 82.065117 4.506 83.048988 14.454 85.02813 5.056 86.059845 7.816 92.070488 100.0 93.033234 3.877 94.065025 11.094 95.048996 55.596001 96.080582 3.485 97.028244 7.288 98.059944 15.756 99.043968 10.745 100.075661 3.03 102.054848 12.199 104.070511 20.611 106.064903 4.631 107.049026 3.698 110.059952 8.309 111.044006 36.369999 112.075554 3.569 113.059669 3.465 114.054703 3.022 116.070511 36.34 118.086159 9.388 120.080559 3.39 122.060074 11.789 123.044044 21.483 124.075691 9.04 128.070786 8.058 134.081177 28.181999 140.070648 8.681 141.054962 4.715 142.086288 6.64 143.001709 3.904 148.075836 4.687 152.07045 6.867 154.086227 8.791 158.081009 5.747 166.086563 3.045 168.102158 6.167 170.081665 10.182 172.097321 4.276 173.528442 2.818 178.08667 5.06 184.097122 6.381 186.112579 4.206 188.091797 2.802 196.09726 17.016001 206.102692 12.688 214.108078 17.448 232.119202 7.072 250.12915 7.522 268.140259 21.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010132519 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132519 SCANS=2795 41.026058 0.272 41.038635 0.37 42.033882 14.999 43.04171 0.311 44.049458 16.422001 51.022991 2.001 56.049374 5.086 57.05711 3.783 58.064972 11.67 63.022945 6.117 64.018227 0.315 65.038589 0.848 68.049225 14.875 69.044708 1.209 69.05703 8.269 70.064926 17.431 71.060341 6.853 71.072723 0.866 75.022926 3.808 77.038567 1.856 78.033859 0.286 79.020813 1.358 79.05423 0.687 82.064957 1.067 83.060387 0.413 84.068184 0.421 84.080414 0.544 85.07576 7.393 89.038559 15.989 90.033829 0.449 90.04641 0.441 91.054237 2.383 95.049149 1.96 96.044426 0.413 98.083801 0.964 99.087784 0.339 99.091599 100.0 99.094734 1.74 99.098312 0.653 101.038589 0.885 101.107124 2.173 102.033989 0.219 103.054253 0.473 104.049461 2.529 105.033501 2.853 105.044716 0.322 106.06514 0.225 107.049141 0.427 116.049492 11.312 117.033447 7.354 119.049149 1.529 120.044434 0.446 127.041748 0.293 128.049484 9.347 129.044708 1.462 130.039917 0.371 132.044434 4.664 134.060028 0.787 135.044052 0.324 144.044449 11.184 144.055573 0.218 145.05217 0.862 146.060059 20.462 146.062729 0.269 149.023727 0.553 149.713867 0.372 149.716324 0.676 160.039444 9.011 162.055038 30.806 163.053406 1.22 172.050888 2.73 173.523392 0.568 208.006851 1.803 263.048676 0.965 308.106842 55.983002 END IONS BEGIN IONS TITLE=CCMSLIB00010132520 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132520 SCANS=2796 42.033745 2.202 44.049351 23.952 56.049286 9.085 57.05711 6.757 58.064922 20.844999 68.04921 26.570999 69.05703 14.77 70.06488 31.136 71.06012 1.384 71.072723 1.547 79.020813 2.425 82.064827 1.906 84.080414 0.971 85.07576 13.206 89.038261 1.779 98.083679 1.26 99.091423 82.431 99.098312 1.166 101.107124 3.882 116.049377 1.558 117.033302 8.568 120.044388 0.796 134.059845 0.958 144.044403 18.594999 145.05191 1.012 146.059891 11.205 149.023727 0.988 160.03949 7.046 162.055054 15.341 163.053406 2.179 172.050888 4.877 173.523392 1.014 208.006851 3.221 263.048676 1.723 308.106842 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132521 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132521 SCANS=2797 42.033733 2.711 44.049351 22.975 56.04929 11.181 57.057102 8.316 58.064922 25.653999 68.04921 32.702 69.057045 10.522 70.06488 38.32 71.060074 1.703 71.072723 1.904 79.020821 1.716 82.064812 2.346 85.075775 16.253 89.038261 2.189 98.083679 0.986 99.091438 100.0 99.098297 1.434 101.107101 2.847 116.049377 1.918 117.033325 10.545 134.059845 1.178 144.044418 22.885 145.05191 1.245 146.060028 5.255 160.039505 8.672 162.055054 18.879999 172.050934 5.228 173.523682 1.248 END IONS BEGIN IONS TITLE=CCMSLIB00010132522 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132522 SCANS=2798 44.049305 3.203 58.06488 2.802 68.049278 0.803 69.056946 1.545 79.020782 2.425 85.075691 0.895 99.091286 10.742 146.059708 9.869 163.053223 2.179 173.523026 0.823 208.006744 0.854 308.106812 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132523 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132523 SCANS=2799 42.033764 1.196 44.049358 29.056999 56.049282 9.715 57.057121 5.542 58.06493 21.113001 68.04921 23.695 69.05703 17.917999 70.06488 23.841 71.060188 1.189 71.072716 1.798 79.020851 1.55 82.064842 2.078 84.080414 1.178 85.075745 15.335 98.083679 1.529 99.091431 100.0 99.098328 1.404 101.10714 4.709 117.033134 1.342 120.044388 0.966 144.044373 17.438 146.059998 13.593 149.023727 1.199 160.039459 6.555 162.055054 17.934999 163.053909 1.01 172.050842 5.916 208.006882 3.907 263.048676 2.091 308.10791 5.133 END IONS BEGIN IONS TITLE=CCMSLIB00010132524 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132524 SCANS=2800 41.026131 0.1 41.038666 0.24 42.033913 0.411 43.017902 0.21 45.033432 0.517 50.015175 0.268 51.022999 6.842 52.030792 0.107 53.038639 1.985 54.033882 0.519 55.017906 1.77 59.049057 3.499 63.022961 1.251 64.030762 0.224 64.03318 0.157 65.038589 0.55 66.033867 0.146 66.04644 0.187 67.041664 0.862 67.05426 0.118 69.03344 1.624 77.038589 8.659 78.033852 0.379 78.046432 0.239 79.054237 5.111 80.049477 0.991 80.062088 0.169 81.033516 0.306 87.044006 2.394 89.038597 2.126 90.046425 0.983 91.041695 0.172 91.054245 1.495 92.049454 0.169 93.069946 0.145 95.049164 8.157 95.085564 0.261 96.044434 0.297 103.05423 1.756 104.049484 0.137 104.062065 0.11 105.044754 1.273 105.069901 4.732 106.041412 0.283 106.065155 41.653 106.068604 0.506 106.070435 0.117 107.044868 0.166 107.049179 53.804001 107.052925 0.514 107.055496 0.208 107.068428 0.291 107.07296 58.437 107.076775 0.673 107.085632 0.201 108.056931 0.62 117.069901 0.18 119.049156 0.79 119.085594 0.287 120.080795 0.529 121.088615 1.709 121.101173 0.198 122.091087 0.645 122.093887 0.104 122.096436 100.0 122.100143 0.759 122.102219 0.266 122.104317 0.737 122.11676 0.394 123.080452 1.293 129.070038 0.108 131.049149 0.169 132.057022 0.129 132.080872 0.135 134.036331 0.22 134.096481 0.186 137.05983 0.236 147.080475 6.601 148.075714 0.276 149.096039 0.113 149.713547 0.216 149.716492 0.551 152.062042 0.117 160.075684 0.125 173.522705 0.307 173.52562 0.31 175.07547 0.176 180.080933 0.117 190.122818 0.548 194.096619 0.394 195.104446 0.181 210.128128 0.207 223.099518 0.212 238.123062 0.225 255.125519 0.502 256.113068 0.154 256.117584 0.52 256.120758 0.331 256.133453 71.278999 256.146179 0.338 256.1492 0.454 256.153778 0.159 296.164856 7.946 342.169922 7.9 END IONS BEGIN IONS TITLE=CCMSLIB00010132525 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132525 SCANS=2801 41.038666 0.499 43.017864 0.436 45.033432 1.073 59.049057 7.266 69.03344 3.373 79.054047 0.658 87.044006 4.972 95.04911 0.43 105.069672 2.25 106.06517 1.087 107.049065 35.199001 107.056076 0.433 107.072815 27.068001 107.085632 0.417 108.056877 1.288 120.080742 0.591 121.088531 3.55 122.096382 100.0 122.104904 1.53 122.11676 0.818 123.080429 1.518 147.080536 2.92 173.526642 0.633 190.122818 1.139 238.123093 0.468 255.125488 1.043 256.133453 65.432999 296.164948 15.127 342.169922 16.405001 END IONS BEGIN IONS TITLE=CCMSLIB00010132526 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132526 SCANS=2802 41.038582 0.499 43.017864 0.436 45.033432 1.073 59.049004 7.266 69.033272 1.07 79.054047 0.658 87.043884 1.822 95.04911 0.43 105.069672 2.25 106.06517 1.087 107.049026 35.199001 107.056076 0.433 107.072807 27.068001 107.085632 0.417 108.056778 1.288 120.080742 0.591 121.088486 3.55 122.096344 100.0 122.104904 1.53 122.11676 0.818 123.080421 1.518 147.080475 2.92 173.526093 0.566 256.134033 1.193 END IONS BEGIN IONS TITLE=CCMSLIB00010132527 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132527 SCANS=2803 41.038784 0.532 59.049164 4.994 69.03347 5.155 87.044044 7.598 107.049187 10.904 107.073059 0.697 108.056992 1.596 121.088661 1.959 122.096458 67.712997 123.080437 0.962 147.080612 3.788 173.526047 0.968 190.123199 1.294 238.123291 0.636 255.125427 1.594 256.133484 100.0 296.164978 17.167999 342.170166 2.258 END IONS BEGIN IONS TITLE=CCMSLIB00010132528 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132528 SCANS=2804 59.04916 0.934 69.03347 3.161 87.044022 3.329 107.049438 2.465 122.09642 13.279 147.080597 0.92 173.527817 0.947 190.122528 1.873 238.122925 0.77 255.125595 1.214 256.133423 100.0 296.164948 24.888 342.169922 26.99 END IONS BEGIN IONS TITLE=CCMSLIB00010132529 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132529 SCANS=2805 45.033466 1.188 59.049015 7.915 69.03331 1.169 79.054062 0.637 87.0439 1.683 105.069687 2.188 106.065231 1.203 107.049057 35.915001 107.07283 28.530001 108.056732 1.427 121.088516 3.529 122.096375 100.0 122.104958 1.643 122.116814 0.906 123.080498 1.314 147.080566 2.758 256.134186 1.321 END IONS BEGIN IONS TITLE=CCMSLIB00010132530 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132530 SCANS=2806 41.038784 0.555 59.049248 4.858 69.033562 4.798 87.044136 7.389 107.049294 9.964 107.073059 0.728 108.057205 1.581 121.08876 2.046 122.096581 63.519001 123.080566 0.907 147.080811 3.957 173.526047 1.011 190.123276 1.352 238.123291 0.664 255.125534 1.665 256.133759 100.0 296.165314 15.684 342.17038 2.355 END IONS BEGIN IONS TITLE=CCMSLIB00010132531 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132531 SCANS=2807 69.033432 2.894 87.043983 3.329 107.049416 2.411 122.096367 12.723 147.080597 0.92 173.527817 0.947 190.12233 1.522 255.125778 1.173 256.13324 100.0 296.164703 24.059999 342.169617 26.99 END IONS BEGIN IONS TITLE=CCMSLIB00010132532 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132532 SCANS=2808 41.038677 0.082 45.033619 0.113 50.015171 0.229 51.022987 5.32 52.030796 1.102 53.002296 0.113 53.038624 1.037 55.017895 1.405 55.054287 0.105 56.049534 0.167 57.246716 0.24 63.022961 0.419 64.030777 0.191 65.038628 0.619 66.010017 0.125 66.046417 0.08 67.054245 0.511 68.997162 0.107 69.069862 0.11 75.022934 0.507 76.030769 0.983 77.038582 9.388 78.04641 11.686 78.048454 0.171 79.01786 0.081 79.054245 11.483 79.056343 0.188 81.033485 0.191 81.069885 0.18 84.044426 0.098 84.080788 0.105 89.038612 9.626 90.046455 2.678 91.05426 3.518 92.025688 1.899 92.062103 0.782 93.069939 0.417 94.041351 0.078 95.049156 8.509 95.085518 0.301 102.046394 0.083 104.933372 0.109 105.033524 3.442 105.044762 1.186 106.041351 6.819 107.049164 25.25 107.052826 0.228 110.036301 0.184 112.075706 2.093 114.091393 0.464 116.933441 0.105 117.033516 0.102 118.041412 0.137 119.013023 0.077 119.049232 0.133 120.020592 0.354 120.057037 0.105 121.064865 0.548 122.07267 1.254 132.928391 0.168 133.028488 0.092 134.036346 0.143 135.044128 6.149 142.949188 4.568 149.059799 0.258 149.705627 0.141 149.71225 0.314 149.715881 0.451 149.719528 0.209 149.727768 0.111 150.067642 4.016 151.039154 0.258 154.949234 0.515 155.956985 1.297 156.964844 1.228 157.972702 0.264 167.957108 3.904 168.964966 3.104 170.944138 0.272 172.959839 0.202 173.51738 0.252 173.523056 0.344 173.525848 0.283 173.529083 0.333 182.944305 3.389 182.955597 0.107 183.952072 3.375 184.950104 0.189 184.959869 26.139 184.969177 0.124 185.967728 1.978 186.975586 0.223 195.952026 0.909 196.959808 0.118 198.939117 0.689 212.954926 4.938 213.962738 2.902 228.933136 0.252 228.95015 0.127 228.968887 0.23 228.972885 0.727 228.975418 0.574 228.986206 100.0 228.996857 0.461 228.999634 0.648 229.003494 0.246 229.007004 0.113 229.040359 0.321 280.227661 1.974 END IONS BEGIN IONS TITLE=CCMSLIB00010132533 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132533 SCANS=2809 79.054184 0.814 91.05423 0.79 95.049065 0.358 107.04911 5.875 112.075668 1.125 114.091438 0.489 122.072533 0.37 135.044113 1.448 149.711624 0.706 150.067764 1.309 167.956955 0.742 168.964996 1.273 173.51738 0.566 173.522964 0.772 173.529083 0.749 183.951767 0.779 184.959854 5.557 185.967865 0.863 212.954941 1.31 213.962677 2.176 228.933136 0.566 228.986252 100.0 229.040359 0.721 280.227997 3.05 END IONS BEGIN IONS TITLE=CCMSLIB00010132534 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132534 SCANS=2810 79.054184 1.061 91.05423 1.03 95.049065 0.467 107.04911 7.656 112.075668 1.466 114.091438 0.638 122.072533 0.483 135.044113 1.888 150.067764 1.706 167.956955 0.967 168.964996 1.659 173.522964 1.006 173.530045 0.735 183.951767 1.015 184.959854 7.243 185.967865 1.125 212.954941 1.707 213.962677 2.836 228.933472 0.53 228.986237 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132535 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132535 SCANS=2811 173.516556 0.566 173.528351 0.749 228.933838 0.502 228.986221 100.0 229.040359 0.721 280.228119 1.82 END IONS BEGIN IONS TITLE=CCMSLIB00010132536 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132536 SCANS=2812 149.711624 0.794 173.518295 0.564 228.932281 0.636 228.986282 100.0 280.227936 3.43 END IONS BEGIN IONS TITLE=CCMSLIB00010132537 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132537 SCANS=2813 79.054184 1.061 91.05423 1.03 95.049065 0.467 107.049164 7.656 112.075668 1.466 114.091438 0.638 122.072533 0.483 135.044189 1.888 150.067764 1.706 167.956955 0.967 168.965057 1.659 173.522964 1.006 183.951767 1.015 184.95993 7.243 185.967865 1.125 212.954941 1.707 213.962708 2.836 228.933472 0.53 228.986221 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132538 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132538 SCANS=2814 173.528351 0.749 228.933838 0.502 228.986191 100.0 229.040359 0.721 280.227905 1.82 END IONS BEGIN IONS TITLE=CCMSLIB00010132539 PEPMASS=510.221 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=MCE-DRUG NAME=Pinaverium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1 INCHI=InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 INCHIAUX=DDHUTBKXLWCZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132539 SCANS=2815 228.932281 0.636 228.986267 100.0 280.227966 3.43 END IONS BEGIN IONS TITLE=CCMSLIB00010132540 PEPMASS=791.877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ioxilan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32) INCHIAUX=UUMLTINZBQPNGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132540 SCANS=2816 149.71666 35.102001 173.521927 66.671997 173.52858 100.0 173.532074 59.09 END IONS BEGIN IONS TITLE=CCMSLIB00010132542 PEPMASS=227.114 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=MCE-DRUG NAME=Nimorazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cncn1CCN1CCOCC1 INCHI=InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 INCHIAUX=MDJFHRLTPRPZLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132542 SCANS=2818 41.038651 1.969 42.033894 20.101999 42.035961 0.093 43.054287 0.62 44.049557 2.444 45.033535 1.419 53.013496 0.128 53.038658 0.248 54.033882 0.257 55.041695 2.172 55.054359 0.046 56.049477 1.131 58.065121 0.894 68.049454 2.064 69.057335 0.067 69.069916 0.051 70.065086 22.222 70.06736 0.234 70.06955 0.144 70.071861 0.15 72.044418 0.111 84.08075 4.333 85.052254 0.188 86.060074 0.111 86.096367 1.25 96.080872 0.109 100.075615 1.398 112.075783 0.102 114.082634 0.075 114.088913 0.288 114.091339 100.0 114.0952 0.891 114.098549 0.587 114.101433 0.072 114.105705 0.523 114.10994 0.43 139.008728 0.139 167.00412 0.151 173.526779 0.097 227.1147 1.182 END IONS BEGIN IONS TITLE=CCMSLIB00010132543 PEPMASS=227.114 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=MCE-DRUG NAME=Nimorazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cncn1CCN1CCOCC1 INCHI=InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 INCHIAUX=MDJFHRLTPRPZLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132543 SCANS=2819 41.038517 0.959 42.033783 8.834 42.035961 0.201 43.05418 0.412 44.049431 0.281 45.033432 1.498 55.041485 0.248 56.049343 1.126 58.065022 1.01 68.049332 1.305 70.064957 18.843 70.06955 0.313 70.071861 0.325 84.080627 5.175 86.096237 1.856 100.075569 3.03 114.09124 100.0 114.099251 1.272 114.105705 1.134 114.10994 0.931 139.008728 0.302 167.00412 0.327 173.526779 0.21 227.1147 2.562 END IONS BEGIN IONS TITLE=CCMSLIB00010132544 PEPMASS=227.114 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=MCE-DRUG NAME=Nimorazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cncn1CCN1CCOCC1 INCHI=InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 INCHIAUX=MDJFHRLTPRPZLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132544 SCANS=2820 41.038517 4.303 42.033779 39.652 42.035961 0.901 43.05418 1.848 44.049431 1.26 45.033432 6.725 55.041485 1.111 56.049343 5.053 58.065022 4.533 68.049332 5.856 70.064957 84.573997 70.06955 1.404 70.071861 1.458 84.08062 23.228001 86.096237 8.33 100.075584 13.598 114.091232 100.0 114.099167 1.428 139.008728 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010132545 PEPMASS=227.114 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=MCE-DRUG NAME=Nimorazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cncn1CCN1CCOCC1 INCHI=InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 INCHIAUX=MDJFHRLTPRPZLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132545 SCANS=2821 70.065018 0.483 84.081009 0.237 100.075577 0.751 114.091278 100.0 114.099136 1.094 114.110023 0.884 167.004288 0.327 173.526779 0.21 227.114716 2.562 END IONS BEGIN IONS TITLE=CCMSLIB00010132546 PEPMASS=227.114 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=MCE-DRUG NAME=Nimorazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cncn1CCN1CCOCC1 INCHI=InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 INCHIAUX=MDJFHRLTPRPZLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132546 SCANS=2822 42.033947 0.23 70.064934 1.297 84.080574 0.546 100.075539 1.472 114.091202 100.0 114.099365 1.309 114.105705 1.166 114.109863 0.958 167.003952 0.336 227.114639 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010132547 PEPMASS=278.125 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=MCE-DRUG NAME=Entecavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 INCHIAUX=QDGZDCVAUDNJFG-FXQIFTODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132547 SCANS=2823 40.018253 0.753 41.038551 0.388 43.017769 0.373 43.029144 10.185 53.013462 1.548 53.038456 1.318 53.997448 0.079 55.017925 0.1 55.029102 13.466 55.0541 0.14 56.013111 0.096 65.01342 1.91 65.0383 0.271 65.997421 0.1 66.046097 0.182 67.02906 0.266 67.054047 0.273 68.013069 0.722 68.0243 0.94 69.008339 0.094 70.039955 0.125 79.021263 0.167 79.054047 5.75 80.0243 5.867 81.008316 0.711 81.069717 8.741 82.039955 4.556 83.023979 0.421 85.064735 0.296 91.054031 0.238 92.024323 0.285 93.008347 2.604 95.048782 0.33 97.064728 1.043 98.034836 0.136 107.035225 2.999 107.037483 0.082 108.019241 0.073 109.05088 2.0 109.064804 0.99 110.034897 20.993 110.038734 0.249 128.045471 4.098 134.046188 1.845 135.018234 0.156 135.023331 0.108 135.030197 30.719999 135.035812 0.247 136.014221 1.061 149.710587 0.196 149.713943 0.15 149.716873 0.225 152.019424 0.157 152.027924 0.487 152.033752 0.405 152.038788 0.08 152.043579 0.105 152.047333 0.221 152.049484 0.666 152.056763 100.0 152.064056 0.595 152.066116 0.262 152.06813 0.118 152.080002 0.39 152.085709 0.545 152.093765 0.185 153.033539 0.157 153.040787 23.313999 153.048141 0.182 153.940277 0.148 154.02475 0.468 173.525482 0.167 173.528122 0.149 199.623901 0.167 278.125519 7.571 END IONS BEGIN IONS TITLE=CCMSLIB00010132548 PEPMASS=278.125 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=MCE-DRUG NAME=Entecavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 INCHIAUX=QDGZDCVAUDNJFG-FXQIFTODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132548 SCANS=2824 41.038509 0.553 43.017727 0.531 43.029045 0.298 53.038441 1.88 55.028992 0.323 55.0541 0.2 65.0383 0.387 66.046097 0.259 67.054047 0.39 79.021263 0.238 79.054031 8.2 81.06971 12.464 82.039879 0.24 85.064735 0.422 91.054031 0.34 95.048782 0.471 97.06469 1.488 107.034927 0.269 109.050804 1.409 109.064804 1.411 110.03479 6.307 128.04538 4.621 134.046051 0.882 135.018234 0.222 135.030182 6.167 136.014191 0.382 149.710587 0.279 152.019424 0.224 152.027924 0.694 152.033752 0.578 152.056839 100.0 152.080002 0.556 152.085709 0.777 152.093765 0.264 153.040817 28.423 153.940277 0.211 154.024643 0.549 173.525482 0.238 173.528122 0.212 199.623901 0.238 278.125519 10.797 END IONS BEGIN IONS TITLE=CCMSLIB00010132549 PEPMASS=278.125 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=MCE-DRUG NAME=Entecavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 INCHIAUX=QDGZDCVAUDNJFG-FXQIFTODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132549 SCANS=2825 41.038509 1.505 43.017727 1.445 43.029045 0.811 53.038441 5.115 55.028992 0.879 55.0541 0.544 65.0383 1.052 66.046097 0.704 67.054047 1.06 79.054024 22.306999 81.069664 33.907001 82.039879 0.653 85.064568 0.571 91.054031 0.925 95.048782 1.281 97.064629 3.575 107.034927 0.732 109.050804 3.832 110.03479 17.158001 128.045364 12.572 134.046051 2.399 135.018234 0.604 135.030167 16.777 136.014191 1.041 152.056808 100.0 153.040817 77.323997 154.024643 1.495 173.525482 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010132550 PEPMASS=278.125 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=MCE-DRUG NAME=Entecavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 INCHIAUX=QDGZDCVAUDNJFG-FXQIFTODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132550 SCANS=2826 79.054008 1.337 81.069687 11.533 85.064621 0.422 97.064674 1.488 109.064735 1.411 128.045654 0.213 135.030579 0.326 152.019363 0.22 152.027924 0.694 152.033875 0.578 152.056839 100.0 152.080078 0.541 152.085815 0.777 152.093735 0.264 153.040848 1.595 153.940277 0.211 278.126434 1.264 END IONS BEGIN IONS TITLE=CCMSLIB00010132551 PEPMASS=278.125 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=MCE-DRUG NAME=Entecavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 INCHIAUX=QDGZDCVAUDNJFG-FXQIFTODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132551 SCANS=2827 79.021263 0.268 79.054413 0.291 81.069908 4.78 85.064995 0.357 97.064804 0.98 109.064903 1.177 149.710587 0.315 152.01947 0.253 152.027924 0.703 152.033569 0.473 152.056839 100.0 152.079926 0.628 152.085602 0.774 152.093796 0.258 173.528122 0.24 199.623901 0.268 278.125427 12.183 END IONS BEGIN IONS TITLE=CCMSLIB00010132552 PEPMASS=411.025 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=MCE-DRUG NAME=Butoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132552 SCANS=2828 41.261784 0.257 44.979229 0.434 48.98402 0.174 50.015179 0.628 51.022991 1.43 52.030804 0.398 53.038647 0.377 62.015163 0.147 63.022957 2.529 64.030777 0.14 65.038597 0.923 66.046494 0.074 69.044441 0.343 72.983955 1.199 74.015137 0.835 74.999603 0.322 75.022949 0.676 76.030762 1.811 77.038589 1.747 78.04641 4.28 86.015114 0.17 87.022934 0.365 89.038597 4.716 90.046432 1.987 91.05426 1.307 95.049171 2.128 96.983971 0.091 98.015106 0.325 98.999634 2.573 99.022957 0.164 100.030746 0.204 101.038589 0.167 102.046432 6.427 103.054245 0.434 105.044792 0.273 114.046486 0.107 115.054276 26.999001 115.056915 0.294 115.059013 0.237 117.069916 0.102 119.049217 0.234 125.015259 24.679001 125.017502 0.208 125.020653 0.173 125.038544 0.188 126.04644 4.229 127.054291 1.793 128.056473 0.109 128.05896 0.073 128.062088 25.580999 128.067337 0.226 129.04483 0.133 129.064209 0.189 129.069901 33.348999 129.072235 0.413 129.075241 0.273 129.078918 0.129 130.068649 0.072 130.07193 0.344 130.077728 56.443001 130.080078 0.553 130.082428 0.4 130.085159 0.211 130.100037 0.19 137.015411 0.241 145.064911 1.691 147.080582 0.574 149.015305 0.107 149.698929 0.071 149.703995 0.079 149.707367 0.165 149.715408 0.229 149.724396 0.16 149.732788 0.065 150.023224 1.16 155.060486 0.767 157.076187 0.247 163.031052 0.438 165.013657 0.418 165.033829 0.081 165.036072 0.296 165.038483 0.681 165.046707 100.0 165.054886 0.725 165.057312 0.175 165.059555 0.144 165.061783 0.064 165.072144 0.286 165.079605 0.412 173.52243 0.221 173.526321 0.109 178.948761 0.202 190.948761 0.243 244.970627 0.163 411.027618 1.116 END IONS BEGIN IONS TITLE=CCMSLIB00010132553 PEPMASS=411.025 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=MCE-DRUG NAME=Butoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132553 SCANS=2829 44.979229 0.673 69.044441 0.533 115.054123 1.163 125.015167 13.171 128.062042 1.839 129.069824 16.332001 129.078918 0.2 130.077667 41.085999 130.100037 0.295 137.015533 0.234 145.065048 0.515 147.080612 0.891 150.02327 0.635 155.060791 0.199 157.076294 0.362 163.030975 0.622 165.013657 0.649 165.046722 100.0 165.072144 0.443 165.079605 0.64 173.5224 0.297 178.948761 0.313 190.948761 0.376 244.970627 0.254 411.027618 1.732 END IONS BEGIN IONS TITLE=CCMSLIB00010132554 PEPMASS=411.025 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=MCE-DRUG NAME=Butoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132554 SCANS=2830 44.979229 1.639 69.044434 1.297 115.054123 2.831 125.01516 32.056999 128.062042 4.477 129.069824 39.75 129.078918 0.487 130.077667 100.0 130.100037 0.719 137.015533 0.57 145.065048 1.253 147.080612 2.169 150.02327 1.546 155.060791 0.485 157.076294 0.882 163.030975 1.514 165.014374 0.518 165.046768 72.138 190.948761 0.916 END IONS BEGIN IONS TITLE=CCMSLIB00010132555 PEPMASS=411.025 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=MCE-DRUG NAME=Butoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132555 SCANS=2831 69.044441 0.342 165.013397 0.596 165.046707 100.0 165.072159 0.461 165.079575 0.629 173.5224 0.344 178.949432 0.245 411.027435 2.007 END IONS BEGIN IONS TITLE=CCMSLIB00010132556 PEPMASS=411.025 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=MCE-DRUG NAME=Butoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132556 SCANS=2832 69.044441 0.378 125.015457 0.44 129.069855 0.31 130.077774 0.602 165.013641 0.649 165.046722 100.0 165.072128 0.443 165.07962 0.64 178.948318 0.313 244.970627 0.254 411.028534 0.372 END IONS BEGIN IONS TITLE=CCMSLIB00010132557 PEPMASS=520.107 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=MCE-DRUG NAME=CEFORANIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 INCHIAUX=SLAYUXIURFNXPG-CRAIPNDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132557 SCANS=2833 41.038704 0.334 42.021351 0.433 42.033909 0.678 44.97942 5.913 45.987232 1.374 46.995049 0.283 50.015163 0.524 51.022976 17.235001 52.018219 0.233 52.030834 0.387 53.038624 0.925 54.033852 0.324 56.049534 0.476 58.994965 1.192 62.00589 2.527 63.022926 0.38 65.038589 0.741 66.033829 3.647 68.03688 1.055 68.049454 2.209 69.044701 0.652 70.994987 0.448 71.990234 4.253 72.998055 19.177999 73.039757 0.531 74.00589 2.052 74.015099 0.255 75.022926 0.352 76.030746 0.219 77.038567 12.868 78.033806 0.436 79.041649 0.464 79.054207 0.299 80.049438 2.646 81.044701 0.706 81.057381 0.512 82.052551 3.256 82.065002 1.095 84.044395 0.733 84.974304 0.91 85.010605 2.587 85.039566 1.728 86.005852 2.505 87.022934 0.236 89.038589 0.588 90.046417 0.282 91.05426 4.432 93.044708 1.069 93.057228 2.058 93.069878 0.381 95.049141 15.646 95.060371 5.902 96.068214 0.309 97.01059 1.724 98.005859 0.622 98.015129 0.338 99.026237 1.045 100.021446 2.314 101.034485 2.694 102.04641 1.47 103.050087 0.247 103.054222 67.087997 103.057869 1.215 104.049507 0.573 104.062073 3.02 105.044716 2.35 105.069855 0.742 106.052551 2.797 107.060371 8.709 108.068192 18.591999 109.076057 1.125 110.060051 0.524 111.022881 0.243 111.026268 0.678 111.055313 0.3 112.021538 3.897 112.039307 5.438 113.034492 1.662 114.037086 0.823 114.04631 0.308 115.054214 5.599 116.049461 0.204 116.062042 0.244 116.982735 0.879 117.057335 2.559 117.069862 1.059 118.065132 8.334 119.049187 0.346 120.080666 0.226 122.005936 0.624 124.021591 3.778 124.039215 0.605 125.016922 0.624 126.037186 5.799 126.046432 0.414 127.032509 0.61 128.016464 0.303 128.04953 1.618 128.062134 0.557 129.00029 0.581 129.044754 0.457 129.069855 0.681 130.059448 0.241 130.065155 51.458 130.067383 0.838 130.070847 0.379 131.049179 5.813 131.072815 1.67 132.080795 13.714 133.006714 0.668 133.064865 1.379 135.02652 1.488 139.032516 21.563999 139.034958 0.257 139.05423 0.949 140.016708 0.755 140.0495 0.536 140.062149 0.289 141.048187 11.96 142.065231 2.65 143.073196 0.817 143.993576 0.805 144.011444 0.794 144.068558 0.475 144.080917 2.406 145.064957 0.207 145.076111 4.697 146.060089 3.568 146.084076 0.428 147.026352 0.325 147.08078 0.193 147.084747 0.688 147.091721 100.0 147.098557 0.748 147.100647 0.315 148.075714 24.285999 149.714233 0.627 149.71666 0.688 150.046478 1.467 151.050293 0.869 151.05423 0.293 152.016541 5.648 152.058075 0.473 152.062088 1.997 153.011917 1.06 154.065201 0.703 155.99437 0.802 156.011475 8.248 157.04303 0.457 157.07634 0.774 158.009323 0.707 158.027267 0.432 159.091812 3.954 159.988541 0.224 160.075836 3.267 160.972641 0.681 161.04213 0.595 163.054337 0.432 164.049515 0.221 164.052475 0.442 164.062241 0.238 165.070129 0.298 166.065292 0.735 167.027634 18.084 167.07309 1.84 168.011627 1.862 168.068329 0.7 168.0811 0.8 169.043121 0.556 169.064926 0.41 169.076218 3.744 169.972992 0.514 170.027405 2.976 170.083771 0.867 170.096924 0.456 171.005096 0.643 171.022644 1.918 171.091919 9.748 172.075821 1.016 173.020645 1.346 173.107681 1.796 173.516434 0.434 173.521088 0.232 173.523331 0.937 173.526413 0.59 173.530319 0.735 173.533096 0.494 174.037521 0.744 176.053192 1.52 176.06221 0.635 177.057587 0.378 177.1026 0.632 178.065277 0.303 180.080612 0.632 182.097046 0.446 183.091934 0.91 185.038269 70.433998 185.071182 0.764 186.03746 2.971 186.07901 0.794 186.999573 0.353 187.053909 1.811 187.086807 4.037 187.110168 0.735 187.983673 2.267 188.049438 0.21 188.053177 1.868 188.070816 15.767 188.118332 0.621 189.014984 0.456 189.101974 0.626 190.065308 0.83 191.07312 0.588 192.06813 0.336 192.080902 0.428 193.076324 0.258 193.088654 0.2 194.097153 0.467 195.091995 0.677 196.006699 2.291 197.107681 0.883 199.0 0.468 201.048706 0.524 202.032379 0.741 203.041092 0.656 203.064133 8.724 203.082413 0.854 204.04837 1.069 204.08989 0.458 205.079208 2.552 205.097763 3.905 207.091843 0.707 209.108047 1.066 213.033417 1.908 214.017059 0.934 214.068695 0.539 215.082214 1.5 216.027359 0.438 217.010651 2.905 217.098053 1.533 219.092438 0.705 220.10025 0.713 221.107819 3.452 222.115707 2.189 231.056213 0.461 231.059235 0.731 231.077759 1.167 232.043304 1.701 234.123596 0.478 237.103119 0.946 238.134552 2.629 242.082748 0.487 248.103271 0.707 249.069794 0.525 253.079712 0.598 255.095734 7.379 259.108368 1.529 262.120087 0.755 270.106354 0.492 271.091095 0.943 272.122681 1.463 282.124573 0.474 298.101746 1.658 299.086884 0.962 303.079407 0.605 303.083618 0.459 315.080658 1.128 316.112152 12.214 342.090576 0.511 343.0755 1.522 360.101929 3.611 375.049561 0.455 520.106628 0.841 END IONS BEGIN IONS TITLE=CCMSLIB00010132558 PEPMASS=520.107 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=MCE-DRUG NAME=CEFORANIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 INCHIAUX=SLAYUXIURFNXPG-CRAIPNDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132558 SCANS=2834 44.979427 1.431 56.049534 0.676 58.994949 1.693 62.005859 3.523 65.038582 1.053 68.049431 2.622 72.997978 2.521 73.039757 0.754 74.005875 2.511 80.049393 3.757 81.044678 1.003 81.057373 0.727 82.052574 1.71 82.065002 1.554 84.974304 1.292 85.010551 3.672 85.039566 2.453 86.005852 3.556 91.054665 0.622 93.044647 1.376 93.057228 2.922 95.049019 0.726 95.060333 4.069 97.01059 2.447 98.005829 0.813 99.026237 1.484 100.021431 3.286 101.034485 3.825 103.054169 29.038 104.062073 4.287 105.069839 0.93 106.052521 2.752 107.060318 9.364 108.068176 26.396 109.076096 1.597 110.060051 0.744 111.026268 0.963 112.021515 5.533 112.039284 7.452 113.034492 2.359 114.037079 1.169 115.054222 2.947 116.982742 1.248 117.057693 0.692 117.069862 1.503 118.065102 5.058 122.005875 0.742 124.021591 5.363 124.039085 0.84 125.016922 0.886 126.037186 8.234 127.032509 0.866 128.062134 0.791 129.00029 0.824 129.069855 0.967 130.065186 42.534 131.04921 8.253 131.072815 2.37 132.080826 19.469999 133.006714 0.949 133.064941 1.609 135.02652 2.113 139.032547 21.398001 140.016739 1.073 141.048203 16.981001 142.065308 3.763 143.073227 1.16 143.993576 1.143 144.011444 1.128 144.068558 0.675 144.080917 3.416 145.076187 3.523 146.06015 4.509 147.091797 97.790001 148.075775 25.795 151.050262 1.233 152.016541 8.018 153.011917 1.505 155.99437 1.139 156.011505 10.742 157.076401 1.099 158.009323 1.004 158.027359 0.613 159.091827 5.614 160.075882 4.638 160.972672 0.966 161.04213 0.845 164.052475 0.628 167.027679 25.674999 168.011673 2.448 168.081406 0.685 169.043121 0.789 169.076279 3.587 170.027405 4.225 170.083771 1.231 170.097122 0.647 171.005096 0.912 171.022644 2.724 171.091965 13.84 172.075821 1.443 173.020645 1.911 173.107681 2.55 173.516434 0.616 173.530319 1.043 173.533096 0.701 174.037521 1.056 176.053192 2.158 177.1026 0.897 180.080612 0.898 182.097046 0.633 183.091934 1.292 185.038284 100.0 186.037506 2.482 186.07901 1.127 187.054062 2.571 187.086975 4.263 187.110168 1.044 187.983719 3.218 188.053558 1.416 188.070938 22.386 189.014984 0.648 189.101974 0.889 194.098114 0.626 195.092163 0.962 196.006699 3.253 197.107681 1.254 199.0 0.665 201.048706 0.744 202.032379 1.052 203.041092 0.931 203.064133 12.386 203.082413 1.212 204.04837 1.518 204.08989 0.65 205.079208 3.623 205.097763 5.544 207.091843 1.004 209.108047 1.514 213.033417 2.709 214.017059 1.326 214.068695 0.765 215.082214 2.129 216.027359 0.622 217.010651 4.125 217.098053 2.177 219.092438 1.002 220.10025 1.013 221.107819 4.901 222.115707 3.108 231.056213 0.655 231.059235 1.037 231.077759 1.656 232.043304 2.415 234.123596 0.679 237.103119 1.343 238.134552 3.732 242.082748 0.691 248.103271 1.004 249.069794 0.745 253.079712 0.849 255.095734 10.477 259.108368 2.171 262.120087 1.071 270.106354 0.699 271.091095 1.339 272.122681 2.077 282.124573 0.674 298.101746 2.353 299.086884 1.366 303.079407 0.859 303.083618 0.652 315.080658 1.602 316.112152 17.34 342.090576 0.726 343.0755 2.16 360.101929 5.126 375.049561 0.646 520.106628 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010132559 PEPMASS=520.107 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=MCE-DRUG NAME=CEFORANIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 INCHIAUX=SLAYUXIURFNXPG-CRAIPNDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132559 SCANS=2835 44.979427 3.011 56.049534 1.422 58.994949 3.563 62.005859 7.413 65.038582 2.215 68.049431 5.518 72.997978 5.305 74.005821 5.284 80.049393 7.906 81.044678 2.11 81.057373 1.531 82.052574 3.599 82.065002 3.271 84.974304 2.718 85.010551 7.728 86.005829 7.484 91.054665 1.309 93.044647 2.895 93.057228 6.149 95.049019 1.528 95.060333 8.563 97.01059 5.15 98.005829 1.712 99.026237 3.123 100.021439 6.914 103.054169 61.108002 104.062057 9.022 105.069839 1.956 106.052521 5.791 107.060333 19.707001 108.068176 55.549 109.076012 3.361 110.060051 1.567 111.026398 1.925 112.021523 11.643 112.039284 15.682 113.034607 4.964 114.036964 2.46 115.054222 6.203 116.982742 2.626 117.057693 1.456 117.069862 3.163 118.065102 10.644 122.005875 1.562 124.021622 11.287 124.039085 1.768 125.016922 1.865 126.037193 15.245 127.032372 1.822 128.062134 1.665 129.00029 1.735 129.069855 2.036 130.065186 89.510002 131.04921 17.368 131.072815 4.988 132.080826 40.973 133.064941 3.386 135.02652 4.446 139.032532 45.030998 140.016739 2.257 141.048218 22.132999 142.065308 7.919 143.073227 2.442 144.011612 2.374 144.068558 1.42 144.080978 7.189 145.076126 7.413 146.060135 9.488 147.091797 100.0 148.07576 44.257 151.050461 1.385 152.016602 16.874001 153.011963 3.168 155.994766 2.335 156.011475 22.606001 157.076401 2.312 158.027359 1.291 159.091797 11.814 160.075867 6.83 160.972519 1.747 167.027695 10.223 168.011658 5.151 168.081406 1.441 169.076294 7.548 170.083771 2.59 170.097122 1.361 171.091949 29.125999 172.075821 3.037 173.107712 3.082 174.037521 2.222 176.053192 4.54 180.080612 1.889 182.097046 1.331 183.091934 2.72 185.038391 7.965 186.037506 5.224 186.079163 2.372 187.087128 5.61 187.983765 3.54 188.053116 2.98 188.070877 9.973 194.098114 1.317 195.092163 2.024 196.006409 3.35 197.107819 2.639 201.048706 1.567 202.032379 2.215 203.041092 1.96 203.064178 17.868 204.048447 2.849 205.078995 1.839 205.097717 2.225 207.091843 2.112 209.108047 3.186 214.068695 1.609 219.092438 2.108 220.10025 2.132 221.107712 10.313 222.115585 5.024 232.042831 1.561 237.102341 1.281 238.134308 1.428 253.08017 1.786 END IONS BEGIN IONS TITLE=CCMSLIB00010132560 PEPMASS=520.107 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=MCE-DRUG NAME=CEFORANIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 INCHIAUX=SLAYUXIURFNXPG-CRAIPNDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132560 SCANS=2836 74.006088 0.672 85.039459 1.939 86.005806 1.677 100.021408 0.895 101.034378 2.042 103.054268 1.008 104.06218 0.682 107.060226 1.387 108.0681 4.137 109.076134 0.788 111.026138 0.984 112.0215 2.849 112.039284 2.62 113.034378 1.249 114.037231 0.933 124.021416 1.011 126.037148 8.42 127.032692 0.654 130.065186 3.447 131.04921 2.434 132.080795 7.146 139.032532 7.523 141.048172 17.365 143.993729 0.793 144.011139 0.65 144.080673 0.763 145.076416 0.885 146.060135 2.538 147.091766 100.0 148.075745 26.377001 151.050156 1.261 152.016541 8.038 153.011871 1.134 155.994156 1.164 156.011505 6.78 158.009354 1.027 159.091888 2.954 160.075882 4.743 160.972549 0.988 161.04213 0.864 164.052475 0.642 167.027664 26.254999 168.011688 2.492 169.042755 0.693 169.076218 0.77 170.027405 4.32 171.005096 0.933 171.022629 2.683 171.091995 5.046 173.020325 1.152 173.107635 2.607 173.530319 1.067 185.0383 75.186996 186.078796 0.813 187.054031 2.629 187.086945 4.36 187.110168 1.067 187.983765 2.909 188.054153 1.101 188.070969 22.892 196.006699 3.327 197.107452 0.76 199.000168 0.68 203.064163 12.665 203.082275 1.194 204.048294 1.552 204.08989 0.664 205.079315 3.705 205.097794 5.222 213.033646 1.726 214.017166 1.356 215.08226 2.178 217.01062 2.597 217.098282 1.365 221.108109 1.671 222.115814 3.178 231.059235 1.061 232.043396 2.47 237.10347 1.373 238.134644 3.816 242.082748 0.707 249.070114 0.643 253.079117 0.654 255.095825 10.714 259.10849 2.22 270.106354 0.715 271.091309 1.37 272.123138 1.359 282.124573 0.689 298.102081 1.329 299.087311 1.183 303.083618 0.667 315.081238 1.638 316.11261 6.649 343.075684 1.327 360.103485 0.934 END IONS BEGIN IONS TITLE=CCMSLIB00010132561 PEPMASS=520.107 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=MCE-DRUG NAME=CEFORANIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 INCHIAUX=SLAYUXIURFNXPG-CRAIPNDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132561 SCANS=2837 73.039757 0.754 85.03965 2.453 86.006065 0.619 101.034546 3.825 108.068459 0.809 109.076241 0.652 112.021492 1.233 113.034294 0.616 126.03727 3.691 130.065628 0.723 132.080856 3.021 133.006714 0.949 139.032669 2.879 141.048264 8.727 143.993469 1.143 146.060287 0.885 147.091827 79.925003 148.075806 19.996 152.016373 2.791 155.994125 0.73 156.011566 3.393 158.009262 0.707 159.091812 1.248 160.075928 2.737 160.972977 0.85 167.027679 15.211 169.043427 0.789 170.027405 3.73 171.022659 2.724 171.09198 2.105 173.020844 1.911 173.107742 1.422 173.516434 0.616 173.533096 0.701 177.1026 0.897 185.038269 100.0 187.054123 1.688 187.086884 3.308 187.983658 3.218 188.070908 19.476999 189.014984 0.648 189.101974 0.889 196.007126 1.122 198.999832 0.663 203.063995 4.651 203.08255 1.212 205.079132 2.395 205.097748 5.544 213.033264 2.709 214.016953 1.189 215.082123 1.328 216.027359 0.622 217.010666 4.125 217.097916 2.177 231.056213 0.655 231.077759 1.656 232.043442 1.099 234.123596 0.679 238.134491 2.302 248.103271 1.004 249.069534 0.745 255.095627 8.398 259.108246 1.69 262.120087 1.071 271.090607 0.644 272.122375 2.077 298.101562 2.353 299.086517 1.366 303.079407 0.859 315.080078 1.526 316.111969 17.34 342.090576 0.726 343.075378 2.16 360.101654 5.126 375.049561 0.646 520.106628 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010132562 PEPMASS=547.969 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=MCE-DRUG NAME=Cefazedone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 INCHIAUX=VTLCNEGVSVJLDN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132562 SCANS=2838 41.038647 0.759 42.033886 0.94 44.979404 7.696 46.995029 0.977 51.022957 0.474 53.002243 0.529 53.038612 4.394 54.033859 0.867 55.01786 0.962 56.013111 1.717 58.995022 0.635 65.038559 8.46 66.033798 0.633 66.046379 3.231 67.041656 1.414 67.054214 0.97 68.049393 3.989 70.028481 1.525 70.994965 0.879 77.038544 0.301 78.033752 0.356 78.046333 0.496 79.041641 0.417 80.049377 7.297 81.044701 0.719 82.028549 2.352 82.065102 0.906 84.983948 0.425 84.998047 0.436 85.010574 15.465 86.00576 1.667 87.01368 1.653 92.049423 4.935 93.044693 0.313 93.057259 9.63 94.052467 0.362 94.06498 1.823 95.049103 0.515 95.060448 0.689 96.044334 0.35 97.010582 3.878 98.005875 0.476 98.018425 0.539 99.026192 2.677 99.985138 0.611 100.021484 0.796 100.03894 1.244 102.033852 0.315 103.054161 0.414 104.049362 0.381 105.044731 0.453 105.057297 0.433 106.052574 0.491 107.060287 3.144 108.044456 0.414 108.068077 0.836 109.010651 1.294 109.03968 0.323 109.075935 0.439 110.060005 3.467 111.026268 1.951 112.021477 11.443 114.000664 0.8 114.03685 1.058 115.008453 2.648 119.060341 6.277 120.044319 6.304 120.068146 4.685 121.052223 0.581 124.021515 4.262 125.029427 0.744 126.037109 5.394 132.989044 0.716 135.05513 0.945 136.021545 2.73 137.005554 0.554 138.037186 0.994 139.03241 3.135 141.048126 2.483 147.051727 0.291 147.055237 13.554 147.091797 0.338 148.063049 22.174999 148.955444 1.199 149.715714 2.085 149.71785 0.331 152.016556 0.718 153.048096 12.534 154.032013 1.344 163.966568 5.295 164.0168 0.923 165.048752 0.658 173.5186 0.944 173.521744 0.697 173.52356 1.418 173.527084 0.31 175.966812 1.193 176.974564 10.395 181.033615 0.7 181.035782 0.341 181.043152 100.0 181.052399 0.526 203.961777 7.573 209.03891 0.655 244.988724 2.925 276.961914 0.718 277.969147 0.596 344.003143 15.008 387.992493 0.639 415.988495 1.027 END IONS BEGIN IONS TITLE=CCMSLIB00010132563 PEPMASS=547.969 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=MCE-DRUG NAME=Cefazedone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 INCHIAUX=VTLCNEGVSVJLDN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132563 SCANS=2839 68.049187 2.086 70.028481 2.861 80.049141 3.797 82.028496 4.411 85.010406 7.901 86.005623 2.751 87.013649 3.1 92.04924 1.381 93.057022 2.034 94.06488 2.651 95.060555 1.292 97.010445 1.662 99.02594 2.001 100.021469 1.337 100.03894 2.332 107.060181 3.854 108.067986 1.569 111.026215 3.016 112.0214 8.939 114.000664 1.501 114.03685 1.984 115.008453 4.965 119.060257 4.76 120.044174 4.719 120.068069 4.655 124.021515 3.879 126.037041 7.966 132.989044 1.343 135.055038 1.772 136.021545 4.366 138.037155 1.864 139.032379 5.879 141.048141 4.657 147.055283 12.851 148.063065 19.628 148.95546 2.248 152.016724 1.346 153.048096 15.335 154.031921 2.52 163.966553 9.93 164.016998 1.731 165.048752 1.234 173.5186 1.77 173.523743 2.66 175.966812 2.238 176.974564 19.497 181.043243 100.0 203.961792 14.204 209.03891 1.229 244.988724 5.486 276.961914 1.347 277.969147 1.117 344.003296 28.149 387.992493 1.199 415.988495 1.926 END IONS BEGIN IONS TITLE=CCMSLIB00010132564 PEPMASS=547.969 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=MCE-DRUG NAME=Cefazedone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 INCHIAUX=VTLCNEGVSVJLDN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132564 SCANS=2840 68.049187 10.702 70.028481 14.672 80.049141 19.475 82.028496 22.622999 85.010406 40.526001 86.005623 14.108 87.013649 15.899 92.04924 7.086 93.057022 10.433 94.06488 13.595 95.060555 6.627 97.010445 8.524 99.02594 10.261 100.021469 6.858 100.03894 11.963 107.060158 19.77 108.067986 8.046 111.026215 15.467 112.021393 45.851002 114.000664 7.697 114.03685 10.177 115.008453 25.468 119.060249 24.413 120.044174 24.204 120.068069 23.875999 124.021515 19.896999 126.037048 40.859001 132.989426 6.181 135.055023 8.646 136.021469 22.395 139.032272 30.155001 141.048233 13.983 147.055252 27.875999 148.06308 97.542 148.95546 11.532 152.016724 6.906 153.048035 55.233002 154.031754 7.165 163.966537 50.931999 173.523102 13.641 175.966812 11.48 176.974564 100.0 181.043243 90.586998 203.961823 72.851997 244.988785 28.139999 END IONS BEGIN IONS TITLE=CCMSLIB00010132565 PEPMASS=547.969 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=MCE-DRUG NAME=Cefazedone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 INCHIAUX=VTLCNEGVSVJLDN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132565 SCANS=2841 85.010384 1.285 107.060234 1.338 112.021439 1.115 119.060272 2.679 126.03701 1.482 132.988693 1.343 135.055054 1.772 136.021759 1.404 138.037155 1.864 139.03244 5.135 141.048096 4.657 147.055298 12.851 148.063065 19.628 153.048157 15.335 154.032013 2.52 163.966492 4.69 164.016998 1.731 173.52446 2.426 176.974579 2.394 181.043243 100.0 203.961746 7.124 244.988419 1.214 276.961914 1.347 277.969147 1.117 344.003418 13.11 END IONS BEGIN IONS TITLE=CCMSLIB00010132566 PEPMASS=547.969 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=MCE-DRUG NAME=Cefazedone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 INCHIAUX=VTLCNEGVSVJLDN-MLGOLLRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132566 SCANS=2842 139.032593 3.335 141.048141 5.032 147.055283 11.705 148.063019 13.66 153.04808 10.658 163.96698 2.901 165.048752 3.282 173.5186 4.709 181.043259 100.0 209.03891 3.27 344.003235 74.886002 387.992493 3.19 415.988495 5.125 END IONS BEGIN IONS TITLE=CCMSLIB00010132567 PEPMASS=558.132 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=MCE-DRUG NAME=cefpodoxime proxetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 INCHIAUX=LTINZAODLRIQIX-FBXRGJNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132567 SCANS=2843 44.979374 5.646 45.033466 6.406 55.029083 3.26 56.013081 3.591 56.979389 3.222 57.020977 1.51 59.990276 1.584 67.02903 2.574 68.013046 2.22 68.049255 4.236 69.069733 3.684 69.987183 2.987 71.990219 5.007 80.049332 7.667 81.044746 1.559 82.982437 2.714 83.99025 5.244 85.010483 13.442 87.001259 1.8 94.03997 11.937 94.995049 1.793 95.023941 1.903 95.047768 1.637 96.998062 8.392 97.010612 8.49 97.993332 2.476 98.005867 3.735 99.001114 5.11 100.008965 8.489 100.021149 4.095 105.044685 7.863 110.005791 6.729 111.00116 2.618 112.021431 18.614 112.039238 8.241 113.016792 2.159 114.000626 3.251 116.027565 5.537 120.055611 3.855 122.005508 4.01 123.001152 1.553 124.00898 38.208 124.021477 7.648 125.004181 100.0 125.016815 2.273 126.001678 3.432 126.012001 52.337002 127.019844 20.363001 134.058777 4.517 137.01683 10.398 138.012085 6.872 139.019882 13.678 139.03244 5.28 140.016434 9.478 140.999161 22.101999 142.032227 7.226 144.02272 18.142 149.713226 2.226 149.715805 12.31 149.717743 4.815 150.000717 3.66 152.016113 9.045 153.023239 3.744 155.027405 2.801 156.011307 15.966 156.02269 32.703999 165.011932 10.822 165.065842 1.904 166.030945 71.752998 167.027481 17.627001 170.027145 9.936 172.042694 5.773 173.521713 4.932 173.523926 7.583 173.5271 6.65 177.996048 2.749 179.002548 5.408 181.018051 3.664 182.02623 6.501 183.022629 1.728 183.033783 3.728 193.006775 21.792 196.006592 3.011 197.037949 3.145 197.049316 55.625 199.995041 3.463 201.043854 5.48 209.013092 19.384001 210.020966 13.121 211.017426 4.68 211.0289 11.868 213.044235 3.809 214.031021 1.9 214.053574 1.83 215.039459 3.763 225.033234 16.573 227.005966 4.644 241.039337 77.738998 247.011215 1.923 248.018875 4.15 259.052734 2.256 279.037537 3.274 285.011108 3.645 306.049622 6.746 319.019562 2.247 322.04303 1.732 324.059082 7.476 350.037842 4.29 382.064362 7.567 396.043915 12.294 410.059906 31.259001 428.07074 10.031 END IONS BEGIN IONS TITLE=CCMSLIB00010132568 PEPMASS=558.132 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=MCE-DRUG NAME=cefpodoxime proxetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 INCHIAUX=LTINZAODLRIQIX-FBXRGJNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132568 SCANS=2844 44.979309 4.601 45.033421 6.406 56.013031 3.591 68.049255 4.236 69.069733 3.684 80.049332 7.667 85.010483 13.442 97.010597 8.49 99.001076 4.082 100.021149 4.095 105.044685 7.863 110.005791 6.729 112.021431 18.614 112.039238 8.241 114.000526 3.251 116.027565 5.537 122.005508 4.01 124.009026 3.867 124.021477 7.648 125.00415 100.0 126.001678 3.432 126.011925 52.337002 127.019775 20.363001 137.016815 10.398 139.032394 5.28 140.016434 9.478 140.999161 22.101999 142.032288 7.226 144.02272 18.142 149.716614 3.944 150.000458 3.393 152.01622 9.045 153.023239 3.744 156.011276 15.966 156.022873 11.895 165.011948 9.921 166.030991 33.237 167.027466 17.627001 170.0271 9.936 172.042419 4.615 173.527603 6.65 179.002655 5.408 181.017944 3.664 182.025879 6.501 183.033936 3.728 193.00676 6.904 197.049484 5.219 199.995041 3.463 201.043671 5.48 209.013504 3.609 210.020889 13.121 211.029297 4.977 213.044235 3.809 215.03981 3.763 225.033295 13.652 241.039337 77.738998 285.011108 3.645 306.050049 6.746 324.059082 7.476 350.037964 4.29 382.064362 7.567 396.043915 12.294 410.059906 31.259001 428.07074 10.031 END IONS BEGIN IONS TITLE=CCMSLIB00010132569 PEPMASS=558.132 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=MCE-DRUG NAME=cefpodoxime proxetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 INCHIAUX=LTINZAODLRIQIX-FBXRGJNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132569 SCANS=2845 45.033409 4.301 69.069733 4.738 112.02137 4.883 126.011833 16.156 142.032928 4.388 152.016418 11.635 156.022675 11.931 167.027435 22.674 170.0271 12.781 172.042419 5.937 193.00676 8.881 197.048843 6.713 201.043671 7.05 210.02092 16.879 211.02861 5.818 213.044235 4.9 225.033295 17.562 241.039383 100.0 285.011108 4.688 306.050049 8.678 324.059113 8.95 350.037964 5.519 382.063354 6.978 396.044617 8.619 410.059998 23.171 428.070007 5.118 END IONS BEGIN IONS TITLE=CCMSLIB00010132570 PEPMASS=558.132 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=MCE-DRUG NAME=cefpodoxime proxetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 INCHIAUX=LTINZAODLRIQIX-FBXRGJNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132570 SCANS=2846 44.979309 4.601 45.033428 6.406 56.013031 3.591 68.049255 4.236 80.049332 7.667 85.010483 13.442 97.010597 8.49 99.001076 4.082 100.021149 4.095 105.044685 7.863 110.005791 6.729 112.021446 18.614 112.039238 8.241 114.000526 3.251 116.027565 5.537 122.005508 4.01 124.009026 3.867 124.021477 7.648 125.00415 100.0 126.001678 3.432 126.011955 52.337002 127.019775 20.363001 137.016815 10.398 139.032394 5.28 140.016434 9.478 140.999161 22.101999 142.031982 7.226 144.02272 18.142 149.716614 3.944 150.000458 3.393 152.015991 7.736 153.023239 3.744 156.011276 15.966 156.02301 11.895 165.011948 9.921 166.030991 33.237 167.027573 4.157 170.027435 3.425 173.526871 6.65 179.002655 5.408 181.017944 3.664 182.025879 6.501 183.033936 3.728 197.050201 4.704 199.995041 3.463 209.013504 3.609 211.029556 4.977 215.03981 3.763 END IONS BEGIN IONS TITLE=CCMSLIB00010132571 PEPMASS=558.132 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=MCE-DRUG NAME=cefpodoxime proxetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 INCHIAUX=LTINZAODLRIQIX-FBXRGJNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132571 SCANS=2847 126.01181 6.002 152.016251 5.385 156.022919 4.471 167.027481 8.724 170.026932 9.603 173.528427 7.821 210.020828 10.978 211.029861 4.287 241.039276 100.0 306.050079 5.165 324.059052 9.871 382.065063 9.992 396.043549 16.233999 410.059845 41.275002 428.071014 13.245 END IONS BEGIN IONS TITLE=CCMSLIB00010132572 PEPMASS=250.18 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=MCE-DRUG NAME=alprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 INCHIAUX=PAZJSJFMUHDSTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132572 SCANS=2848 41.038631 6.033 42.033901 0.522 43.017826 1.183 43.054272 6.486 44.049473 1.326 45.987255 0.823 46.995056 2.718 50.015152 0.456 51.022987 0.429 55.054211 0.507 56.049461 39.342999 56.052467 0.875 57.033451 0.879 57.934818 0.389 58.065037 5.909 58.932678 1.977 60.080666 0.739 61.010597 0.822 62.018459 10.188 63.022942 2.084 65.038567 3.849 67.054146 0.538 70.06514 0.533 72.044334 0.725 72.08065 43.763 72.085442 0.741 72.087776 0.743 73.956062 0.338 74.015114 0.513 74.059944 32.390999 74.064697 0.737 75.022919 0.529 76.030762 0.53 77.038544 1.987 78.046387 1.1 79.054146 1.646 81.069839 0.476 84.080711 1.041 86.096199 0.63 89.038551 2.954 90.904716 0.799 91.054138 27.628 92.900284 0.452 92.938202 0.452 93.901505 12.706 95.049103 1.903 98.015175 0.311 98.096375 20.448999 100.111847 0.828 102.046387 1.406 103.054108 1.514 104.062027 1.023 105.044685 0.391 105.069817 2.823 105.928268 0.331 107.049042 7.923 111.91198 0.446 115.05423 13.33 116.06205 1.172 116.097534 0.72 116.106979 84.186996 116.109062 1.45 116.111824 0.749 116.114693 0.657 117.069855 6.742 119.049103 3.259 119.08551 2.513 120.915382 0.747 121.064781 0.834 126.046394 1.702 127.054321 0.31 128.061981 2.77 129.069855 3.103 130.077667 2.242 131.049149 5.862 132.056931 4.078 133.064621 0.854 135.080231 0.875 138.925873 1.773 139.933762 0.336 143.085419 0.438 144.056915 2.141 145.064789 5.223 145.101227 4.126 147.080444 22.104 149.71608 1.097 150.046295 0.508 151.054245 0.365 152.062027 3.195 153.069839 1.298 154.077652 0.31 155.060333 0.431 155.085434 1.102 156.892151 3.105 157.064819 1.138 158.072662 2.735 161.096359 1.466 171.915634 15.963 173.096252 27.037001 173.52507 0.59 174.902786 2.903 189.926224 12.435 190.122803 1.229 207.936432 2.049 208.133438 3.169 232.169891 2.943 250.18045 100.0 250.240936 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010132573 PEPMASS=250.18 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=MCE-DRUG NAME=alprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 INCHIAUX=PAZJSJFMUHDSTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132573 SCANS=2849 41.038567 3.748 43.01778 1.183 43.054203 3.312 44.049431 1.326 46.994957 0.831 55.054211 0.507 56.049381 39.342999 56.052467 0.875 57.033413 0.879 58.065022 5.909 60.080666 0.739 61.010517 0.795 62.018326 4.608 67.054123 0.538 70.06514 0.533 72.044334 0.725 72.080643 43.763 72.085442 0.741 72.087776 0.743 74.059898 32.390999 74.064697 0.737 79.054062 1.646 84.080711 1.041 86.096199 0.63 91.054054 27.628 93.90136 1.006 95.049034 1.036 98.096336 20.448999 100.111847 0.828 103.053871 0.854 105.069763 2.506 107.049019 7.923 115.054085 2.162 116.097534 0.72 116.106956 46.480999 116.114693 0.657 117.069801 5.593 119.049065 2.565 119.085526 2.2 121.064781 0.834 128.061844 1.431 129.069885 0.895 130.077713 0.795 131.049133 4.717 132.0569 4.078 133.064621 0.854 135.080231 0.875 138.92569 0.877 144.056747 1.057 145.064789 5.223 145.101273 3.642 147.080521 8.621 155.085434 1.102 158.072723 1.511 161.096359 1.466 171.915833 2.792 173.096329 15.004 174.902725 1.777 189.926285 8.393 207.936432 2.049 208.133438 3.169 232.169891 2.943 250.18045 100.0 250.240936 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010132574 PEPMASS=250.18 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=MCE-DRUG NAME=alprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 INCHIAUX=PAZJSJFMUHDSTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132574 SCANS=2850 41.038536 9.525 43.01778 3.007 43.054176 8.418 44.0494 3.37 46.994957 2.112 56.049355 100.0 56.052467 2.224 58.064976 15.02 61.010468 2.021 62.01833 11.711 72.080559 29.77 74.059814 31.862 79.054062 4.183 84.080643 2.647 91.054047 70.223999 93.90136 2.556 95.048943 2.634 98.096313 7.496 100.111748 2.103 103.053871 2.171 105.069763 6.369 107.049004 20.138 115.054085 5.494 116.106903 5.4 117.069702 14.215 119.048943 3.167 119.085495 5.592 121.064781 2.12 128.061844 3.638 129.069916 2.275 130.077713 2.02 131.049088 11.989 132.056946 10.365 138.92569 2.228 144.056656 2.686 145.064758 7.567 147.08046 3.651 158.072662 3.84 174.902725 4.518 189.926773 1.758 END IONS BEGIN IONS TITLE=CCMSLIB00010132575 PEPMASS=250.18 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=MCE-DRUG NAME=alprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 INCHIAUX=PAZJSJFMUHDSTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132575 SCANS=2851 41.038761 1.311 43.01778 1.587 43.054329 1.48 44.04948 1.771 55.054211 1.09 56.049381 47.888 57.033413 1.892 58.065018 10.062 60.080666 1.589 61.010593 1.124 62.018299 2.036 67.054123 1.158 70.06514 1.146 72.044334 1.561 72.080612 94.153 72.085312 1.315 72.087776 1.598 74.059868 69.686996 74.064697 1.586 84.080833 1.267 86.096199 1.355 91.054085 12.492 95.049171 1.47 98.096306 43.993999 100.111977 1.433 107.049088 5.87 116.097534 1.55 116.106918 100.0 116.114693 1.413 117.069847 5.966 119.049118 5.518 119.085564 3.485 129.069839 1.649 131.049149 8.711 132.056793 3.123 133.064621 1.838 135.080231 1.882 144.056931 1.131 145.064835 11.238 145.101349 7.836 147.080521 18.547001 155.085434 2.371 158.072693 2.824 161.096481 3.154 171.915833 6.008 173.09639 30.547001 189.926392 14.848 207.935791 1.305 208.133484 4.106 232.170547 1.693 250.180893 45.243999 END IONS BEGIN IONS TITLE=CCMSLIB00010132576 PEPMASS=250.18 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=MCE-DRUG NAME=alprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 INCHIAUX=PAZJSJFMUHDSTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132576 SCANS=2852 56.049526 6.826 58.065166 1.905 72.080727 25.632 72.085548 0.741 74.060013 15.866 91.054138 1.344 98.096397 12.061 107.04892 0.854 116.107002 45.985001 117.070427 0.705 119.049072 0.847 131.049271 1.464 145.064728 2.263 145.10112 1.862 147.080521 4.715 158.072952 0.682 161.096146 0.764 173.096268 15.004 189.926163 8.393 207.93663 2.049 208.133408 3.169 232.169708 2.943 250.180359 100.0 250.240936 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010132579 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132579 SCANS=2855 41.038532 0.962 42.033829 0.961 44.049435 3.805 53.038498 2.852 55.05415 3.479 56.049374 1.231 63.022938 1.121 64.030777 0.418 65.038521 1.094 67.054115 5.143 68.049324 1.445 70.065033 1.219 74.01519 0.395 75.022957 0.363 76.030762 0.417 77.038574 0.799 78.033791 0.324 78.046425 1.421 79.0541 20.082001 80.049393 3.704 81.057167 0.301 81.064743 0.684 81.069748 22.583 82.064995 4.219 84.080536 0.78 87.022964 0.679 88.030746 0.615 89.038597 8.876 90.046425 6.063 90.903275 0.405 91.054169 2.274 93.069778 1.646 94.065056 1.896 95.04911 1.55 95.072784 0.96 95.085388 1.188 96.080704 1.451 98.01516 0.395 102.04641 7.273 103.041573 0.722 103.054268 0.728 105.06974 1.265 106.065094 1.398 107.085335 0.917 108.080658 2.257 109.064697 0.668 110.096336 4.006 111.022957 0.516 113.038582 0.673 114.033943 0.323 114.04641 2.976 115.041672 2.089 115.054245 5.673 116.049507 1.25 116.062103 0.321 117.057343 31.291 117.059402 0.645 117.069862 0.533 120.080673 1.391 122.015182 0.505 122.096336 1.82 124.112282 1.18 126.046394 0.325 127.054237 0.526 128.0495 2.324 128.062134 0.482 129.057312 5.586 130.041214 0.324 130.06517 1.793 131.073013 1.358 132.057053 0.989 133.052292 1.274 133.064804 1.447 134.09642 3.004 135.104309 0.712 136.112335 1.43 138.12764 0.957 139.054306 4.379 140.049545 2.485 140.062119 0.308 141.057343 24.257999 141.060608 0.325 142.065216 7.091 143.036545 0.543 143.073044 9.063 144.080856 3.01 145.052292 9.355 145.06485 1.773 146.060074 0.676 149.038788 0.352 149.70787 0.555 149.712601 0.536 149.715775 1.909 149.718414 0.74 149.722473 0.602 149.731003 0.408 150.046509 1.504 151.054199 0.527 152.062134 1.533 154.06517 5.824 155.06041 0.444 155.073013 4.776 156.044601 0.506 156.068359 0.436 156.080841 1.032 157.052307 3.091 158.060165 1.277 159.0681 1.539 160.075836 37.960999 161.038696 0.572 162.046631 0.432 162.090866 0.879 163.054352 2.191 164.049637 0.777 164.062225 0.754 165.070038 0.969 166.065338 8.124 166.122787 2.834 167.073151 5.691 168.044495 0.432 168.068405 1.068 168.0811 0.709 169.052383 25.854 169.065018 1.158 169.076294 0.413 170.060303 2.318 171.068054 1.554 172.075897 36.644001 173.083786 4.091 173.521744 0.882 173.524307 0.91 173.52681 0.308 174.046555 0.702 174.091629 3.172 176.062241 2.411 177.05751 0.562 177.07019 0.366 178.065323 1.414 178.077911 0.299 179.060699 0.415 179.073059 0.444 180.080978 3.325 181.076218 0.4 181.08876 0.771 182.060349 1.293 183.0681 4.425 183.091873 0.298 184.063705 0.334 184.075897 33.210999 184.969604 0.36 185.083817 1.697 186.055252 0.7 186.091568 23.066999 187.054413 0.964 188.049652 0.638 188.062363 0.457 188.07132 0.651 189.05748 0.437 189.070068 1.625 189.078842 1.539 190.065292 3.341 191.07312 4.28 192.068375 0.645 192.080933 1.563 193.076187 0.705 193.088715 0.672 194.060303 0.539 194.09668 0.428 195.067886 0.487 196.076187 1.453 197.084152 0.968 198.091751 5.96 199.086349 1.127 200.071625 0.816 200.106857 0.819 202.086746 1.16 204.081009 0.388 209.107605 0.318 210.091904 2.717 210.115326 0.411 211.08757 0.886 212.108337 0.881 213.10321 0.992 214.086838 0.743 220.075867 0.322 221.107468 0.306 224.107544 1.418 226.123062 1.698 227.11821 1.735 234.092972 0.822 236.107285 0.656 237.102463 1.278 238.110062 0.329 250.123108 0.824 251.118607 3.087 252.126282 2.996 252.138458 2.024 253.13382 16.990999 254.154053 0.978 264.138458 2.588 265.133881 1.359 278.15506 0.699 279.149628 2.694 307.181061 8.929 325.191406 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132580 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132580 SCANS=2856 41.038532 0.962 42.033829 0.961 44.049435 3.805 53.038479 2.852 55.054138 3.479 56.049374 1.231 65.038437 1.094 67.054092 5.143 68.049324 1.445 70.065033 1.219 77.038567 0.693 79.054077 20.082001 80.049324 3.469 81.064743 0.684 81.069733 22.583 82.064995 4.219 84.080536 0.78 91.054123 2.274 93.069778 1.646 94.065025 1.896 95.048996 1.55 95.072784 0.96 95.085388 1.188 96.080704 1.451 105.06974 1.265 106.065094 1.398 107.085335 0.917 108.080658 2.257 109.064697 0.668 110.096336 4.006 117.057388 1.223 120.080673 1.391 122.096336 1.82 124.112282 1.18 134.096405 3.004 135.104309 0.712 136.112335 1.43 138.12764 0.957 143.073242 1.675 145.052216 1.34 154.065247 1.174 155.07309 1.893 158.060226 1.14 159.068314 1.086 160.075882 13.139 162.090866 0.879 166.122787 2.834 167.073273 1.512 169.052872 1.992 170.060669 1.283 171.068024 0.979 172.076035 15.748 173.083893 4.091 173.521088 0.882 174.091751 3.172 180.081116 0.688 182.060547 1.145 183.068268 1.992 184.076004 12.943 185.083771 0.839 186.09166 7.468 188.071625 0.651 189.078842 1.539 196.076187 1.453 197.084152 0.968 198.091812 5.96 199.086349 1.127 200.071625 0.816 200.106857 0.819 202.086746 1.16 210.092041 2.717 211.087814 0.886 212.108337 0.881 213.10321 0.992 214.086838 0.743 224.107742 1.418 226.123062 1.698 227.11821 1.735 234.092972 0.822 250.123108 0.824 251.11879 3.087 252.127396 1.084 253.134171 5.951 264.138458 2.588 265.133881 1.359 278.15506 0.699 279.149628 2.694 307.181488 7.381 325.191406 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132581 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132581 SCANS=2857 41.038532 4.44 42.033764 4.438 44.049397 17.568001 53.038425 13.166 55.054085 16.062 56.049286 5.683 65.038437 5.052 67.054054 23.743999 68.049324 6.669 70.064934 5.628 77.038567 3.2 79.054047 92.719002 80.049301 16.017 81.069702 100.0 82.064972 19.476999 91.054108 10.5 93.069756 7.601 94.064911 8.754 95.048996 7.157 95.0728 4.433 95.085403 4.496 96.080696 4.429 105.069748 5.391 106.065094 6.453 108.08065 10.423 109.064697 3.086 110.096382 7.93 117.057388 5.648 120.080704 6.424 122.09639 4.645 124.112442 3.33 134.096481 10.213 136.112473 3.547 143.073242 7.733 145.052216 6.188 154.065247 5.422 155.07309 8.74 158.060226 5.265 159.068314 5.013 160.075958 55.403999 166.122971 4.505 167.073273 6.983 169.052872 9.196 170.060669 5.922 171.068024 4.522 172.076096 72.709 173.083939 18.610001 173.520935 4.072 174.091888 9.43 180.081116 3.178 182.060547 5.285 183.068268 9.196 184.076248 33.188 185.083755 3.043 186.091797 27.461 188.071625 3.008 189.078979 5.385 196.076477 5.562 197.084152 4.47 198.09201 21.669001 199.086731 5.205 200.071625 3.765 202.086777 3.307 210.092285 10.577 214.086838 3.431 224.108185 5.587 226.123474 3.443 234.092972 3.796 251.11911 9.282 253.134995 6.824 307.184357 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010132582 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132582 SCANS=2858 110.096153 1.432 160.075485 0.914 166.12291 0.704 173.519333 0.679 184.075348 1.889 198.091629 0.959 253.133911 1.462 264.138275 0.841 279.14859 0.759 307.181213 3.145 325.191345 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132583 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132583 SCANS=2859 42.033905 3.625 44.049492 11.903 53.038582 5.893 55.054214 10.978 56.049507 3.714 67.054153 17.013 70.065132 5.169 79.054131 50.106998 80.049377 7.919 81.064743 3.031 81.069763 100.0 82.065018 17.073 84.080536 3.453 91.054146 5.308 93.069817 5.961 94.065208 5.113 95.072769 3.741 95.085373 5.261 96.080704 6.424 105.069733 5.602 107.085335 4.061 108.080673 9.463 110.09639 17.739 120.080612 3.067 122.096298 8.058 124.11219 5.225 134.096344 13.304 135.104309 3.153 136.112259 6.333 138.12764 4.24 160.075851 58.181999 162.090866 3.892 166.122696 12.551 172.075958 51.125 173.083847 18.115999 173.522766 3.51 174.09166 14.045 184.075958 57.312 185.083771 3.715 186.091553 33.069 189.078735 6.817 196.075943 6.433 198.091675 26.391001 199.085861 3.852 200.106857 3.628 202.086716 5.135 210.091827 12.032 211.087814 3.924 212.108337 3.902 213.10321 4.394 224.107376 6.281 226.122879 7.518 227.11821 7.684 250.123108 3.648 251.118576 13.669 252.127396 4.798 253.134033 26.351 264.13855 11.459 265.133881 6.017 278.15506 3.093 279.149933 11.928 307.181335 32.686001 325.191986 31.711 END IONS BEGIN IONS TITLE=CCMSLIB00010132584 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132584 SCANS=2860 41.038532 4.44 42.033764 4.438 44.049427 17.568001 53.038483 13.166 55.054138 16.062 56.049385 4.501 65.038437 5.052 67.054123 23.743999 68.049408 6.669 70.065025 5.628 77.038567 3.2 79.054123 92.719002 80.049339 16.017 81.069763 100.0 82.065025 19.476999 91.054115 10.5 93.069847 7.601 94.065041 8.754 95.049057 7.157 95.0728 4.433 95.085403 4.496 96.080666 4.429 105.069786 5.391 106.065308 6.453 108.080734 10.423 109.064697 3.086 110.096436 7.93 117.057388 5.648 120.080902 6.424 122.09639 4.645 124.112442 3.33 134.096542 10.213 136.112473 3.547 143.073242 7.733 145.052353 6.188 154.065536 5.422 155.07312 8.74 158.060333 5.265 159.068085 5.013 160.076111 55.403999 166.123169 4.505 167.073547 6.983 169.052963 9.196 170.060669 5.922 171.068024 4.522 172.076263 72.709 173.084061 18.610001 173.521667 4.072 174.091934 9.43 180.081116 3.178 182.060547 5.285 183.068481 9.196 184.076431 33.188 185.083755 3.043 186.091919 27.461 188.071625 3.008 189.078979 5.385 196.076645 5.562 197.08432 3.761 198.092163 21.669001 199.086731 5.205 200.071625 3.765 210.092422 10.577 214.086838 3.431 224.108185 5.587 226.123474 3.443 234.092972 3.796 251.119522 9.282 253.134995 6.824 307.184357 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010132585 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132585 SCANS=2861 110.0961 1.432 160.075592 0.914 166.12291 0.704 184.075394 1.889 198.09166 0.959 253.133911 1.462 264.138275 0.841 279.14859 0.759 307.180969 3.145 325.191315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132586 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132586 SCANS=2862 42.033905 3.625 44.04953 11.903 53.038582 5.893 55.054256 10.978 56.049507 3.714 67.054192 17.013 70.065147 5.169 79.054176 50.106998 80.049446 7.919 81.069794 100.0 82.065025 17.073 84.080536 3.453 91.054115 5.308 93.069908 5.961 94.065208 5.113 95.072769 3.741 95.085373 5.261 96.080826 6.424 105.069809 5.602 107.085327 4.061 108.08078 9.463 110.096428 17.739 120.080612 3.067 122.096291 8.058 124.112144 5.225 134.096313 13.304 135.104324 3.153 136.112259 6.333 138.12764 4.24 160.075867 58.181999 162.090866 3.892 166.12265 12.551 172.075928 51.125 173.083771 18.115999 174.091522 14.045 184.075928 57.312 185.083694 3.715 186.091553 33.069 189.078476 6.817 196.075745 6.433 198.09166 26.391001 199.08638 3.852 200.106857 3.628 202.086716 5.135 210.091797 12.032 211.087814 3.924 212.108337 3.902 213.10321 4.394 224.107376 6.281 226.123199 7.518 227.118011 7.684 250.123108 3.648 251.1185 13.669 252.127396 4.798 253.133896 26.351 264.138611 11.459 265.133881 6.017 278.15506 3.093 279.149811 11.928 307.181183 32.686001 325.191742 31.711 END IONS BEGIN IONS TITLE=CCMSLIB00010132587 PEPMASS=501.192 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=MCE-DRUG NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[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@@]21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 INCHIAUX=WMWTYOKRWGGJOA-CENSZEJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132587 SCANS=2863 91.054146 24.216999 107.085442 36.028999 109.101135 40.647999 121.064667 92.664001 129.069931 14.625 143.085587 10.755 149.705276 15.42 149.712494 25.92 149.716156 68.931 149.720322 25.849001 149.728699 19.239 159.080826 22.254 171.080536 46.754002 173.522568 44.192001 173.525879 41.625999 173.529572 39.395 177.071182 26.358 179.050522 17.783001 179.086777 31.618999 185.059998 20.535 205.066406 62.762001 209.096146 11.489 217.101547 13.607 245.096375 24.281 260.120819 36.416 265.159393 38.797001 275.144104 23.903999 293.15448 100.0 313.160736 67.625 END IONS BEGIN IONS TITLE=CCMSLIB00010132588 PEPMASS=501.192 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=MCE-DRUG NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[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@@]21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 INCHIAUX=WMWTYOKRWGGJOA-CENSZEJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132588 SCANS=2864 91.054016 24.216999 107.085373 36.028999 109.10096 34.776001 121.064667 92.664001 159.080826 22.254 171.080536 46.754002 173.526062 41.625999 173.529572 39.395 179.086777 31.618999 185.060059 20.535 205.066574 62.762001 260.121185 36.416 265.159393 38.797001 275.144104 23.903999 293.15448 100.0 313.16095 67.625 END IONS BEGIN IONS TITLE=CCMSLIB00010132589 PEPMASS=501.192 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=MCE-DRUG NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[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@@]21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 INCHIAUX=WMWTYOKRWGGJOA-CENSZEJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132589 SCANS=2865 91.054016 26.134001 107.085373 38.881001 121.064667 100.0 159.080826 24.016001 171.080536 50.455002 173.529572 36.727001 179.086777 34.122002 185.060059 22.160999 260.121185 39.299 END IONS BEGIN IONS TITLE=CCMSLIB00010132590 PEPMASS=501.192 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=MCE-DRUG NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[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@@]21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 INCHIAUX=WMWTYOKRWGGJOA-CENSZEJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132590 SCANS=2866 109.100807 30.743999 173.529572 39.540001 205.066803 50.992001 265.159241 33.93 275.143524 23.992001 293.154572 100.0 313.161163 67.874001 END IONS BEGIN IONS TITLE=CCMSLIB00010132591 PEPMASS=501.192 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=MCE-DRUG NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[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@@]21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 INCHIAUX=WMWTYOKRWGGJOA-CENSZEJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132591 SCANS=2867 109.101097 34.776001 173.526062 41.625999 205.066376 62.762001 265.159515 38.797001 275.144745 22.649 293.154388 100.0 313.160736 62.372002 END IONS BEGIN IONS TITLE=CCMSLIB00010132592 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132592 SCANS=2868 44.049557 32.376999 58.065182 18.594999 72.04438 32.967999 100.111931 71.555 114.091438 34.922001 128.106979 45.444 136.112244 23.037001 138.055054 20.577999 142.086395 34.583 149.712585 21.481001 149.716232 39.801998 156.101929 52.452 156.137894 25.292999 166.122833 31.417 173.517075 74.011002 173.520279 90.112 173.52507 100.0 173.528412 86.779999 173.535995 29.059999 182.117798 24.809 194.117935 25.884001 199.143982 51.877998 210.148926 25.355 224.164948 99.866997 298.213074 21.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010132593 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132593 SCANS=2869 100.111885 79.406998 114.091438 38.754002 128.107025 33.748001 142.086395 38.379002 149.712128 23.837999 156.101898 58.208 156.137894 28.069 166.122833 34.863998 173.517075 82.133003 173.519592 100.0 173.528412 96.303001 173.535995 32.249001 194.117935 28.724001 199.143982 57.57 210.148926 28.136999 224.165253 74.932999 298.213074 24.097 END IONS BEGIN IONS TITLE=CCMSLIB00010132594 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132594 SCANS=2870 100.111908 86.291 128.106934 36.674 149.712128 25.903999 156.137894 30.502001 173.527542 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132595 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132595 SCANS=2871 100.111847 49.846001 114.091438 40.242001 128.107117 30.610001 142.086395 39.852001 156.101898 60.442001 166.122833 36.202999 173.517075 85.286003 173.529236 100.0 173.535995 33.487 194.117935 29.827 199.143982 59.779999 210.148926 29.216999 224.165253 77.808998 298.213074 25.021999 END IONS BEGIN IONS TITLE=CCMSLIB00010132596 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132596 SCANS=2872 100.111908 86.291 128.106934 36.674 156.137894 30.502001 173.527542 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132597 PEPMASS=1202.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cyclosporin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132597 SCANS=2873 100.111847 49.846001 114.091438 40.242001 128.107117 30.610001 142.086395 39.852001 156.101898 60.442001 166.122833 36.202999 173.529236 100.0 194.117935 29.827 199.143982 59.779999 210.148926 29.216999 224.165253 77.808998 298.213074 25.021999 END IONS BEGIN IONS TITLE=CCMSLIB00010132604 PEPMASS=355.096 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=MCE-DRUG NAME=Olutasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O INCHI=InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 INCHIAUX=NEQYWYXGTJDAKR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132604 SCANS=2880 47.006638 0.175 50.015141 0.105 51.022945 1.061 51.507401 0.062 51.50972 0.214 52.030758 0.059 53.038628 0.077 55.01796 0.048 63.022896 0.083 66.046333 0.102 74.015045 0.271 75.022881 1.74 76.018158 0.073 76.030693 0.74 77.002129 0.161 77.038536 1.261 78.046349 0.99 87.022865 0.07 89.038551 0.138 90.046356 0.126 91.054207 0.111 94.041252 0.039 95.049103 1.123 98.015045 0.186 99.022881 2.086 100.018112 0.334 100.030678 0.466 101.038559 0.171 102.033768 0.166 102.046333 1.021 103.041573 0.5 105.044685 0.171 115.05423 1.671 116.049522 0.17 116.062096 0.459 117.057304 0.392 119.049149 0.276 120.04438 0.094 124.030663 0.079 125.015297 0.124 125.038551 4.798 125.040886 0.059 126.03389 0.729 126.040764 0.053 126.046349 12.066 126.048531 0.141 126.051094 0.096 127.041603 3.938 127.043709 0.045 127.054207 0.058 128.049469 0.184 128.062119 0.152 129.010162 0.058 129.044724 0.222 129.057343 0.062 129.069916 0.258 130.039978 0.145 134.999664 0.202 138.01062 0.184 139.00589 0.04 140.049683 0.054 141.057419 0.047 142.065247 0.759 143.049164 1.015 143.073029 3.76 144.044403 0.693 144.057037 0.115 145.064774 0.083 146.060089 0.052 149.714127 0.057 149.716034 0.133 150.065674 0.058 151.041656 0.621 152.026276 0.073 152.0495 7.614 153.010223 0.12 153.045029 0.36 153.050079 0.204 153.057266 37.181 153.061081 0.032 153.064178 0.252 153.066757 0.065 153.069275 0.079 154.039978 1.291 155.06044 0.043 156.044479 0.333 161.01535 0.91 162.002518 0.03 162.01059 5.888 162.018509 0.043 163.005859 0.33 163.018219 0.034 164.026337 0.511 166.005569 0.502 169.052551 0.033 170.049149 0.034 170.060196 12.336 170.068802 0.085 171.068069 1.12 173.523056 0.093 173.525558 0.088 173.528702 0.081 177.034149 0.155 178.041962 0.832 179.026016 0.865 180.011948 0.039 180.021255 5.495 180.030609 0.032 180.055786 2.231 185.047348 0.028 186.010864 0.057 187.018539 0.297 187.98613 0.158 187.990128 0.029 187.995575 0.037 188.005112 0.063 188.007477 0.035 188.010223 0.15 188.013321 0.155 188.016205 0.473 188.01828 0.21 188.02623 72.469002 188.034241 0.508 188.036316 0.469 188.039047 0.231 188.042175 0.092 188.044846 0.096 188.060074 0.05 188.06543 0.171 188.077438 0.062 189.021561 1.074 189.029449 0.038 204.021408 0.06 205.991135 0.249 205.999298 0.041 206.005859 0.039 206.015732 0.117 206.01886 0.095 206.022156 0.207 206.025497 0.72 206.027771 0.704 206.036896 100.0 206.046112 0.261 206.048386 0.677 206.051651 0.235 206.054932 0.152 206.061066 0.087 206.06459 0.048 206.072205 0.225 206.077164 0.03 206.082993 0.271 207.040314 0.057 224.04776 0.798 355.097015 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010132605 PEPMASS=355.096 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=MCE-DRUG NAME=Olutasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O INCHI=InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 INCHIAUX=NEQYWYXGTJDAKR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132605 SCANS=2881 47.007633 0.152 51.507401 0.147 51.510361 0.251 115.05423 0.147 125.038704 0.124 126.046539 0.289 142.065399 0.168 143.072906 1.532 150.065674 0.137 152.0495 0.709 153.057297 6.116 161.015289 0.169 162.01059 0.618 164.026321 0.491 166.005035 0.167 170.060181 3.387 171.068039 1.134 173.522461 0.219 173.528702 0.191 178.041748 0.92 179.02594 0.311 180.021255 1.152 180.055817 0.862 187.98613 0.373 188.02623 56.557999 188.06543 0.406 188.077438 0.147 189.021896 0.362 205.991135 0.591 206.036926 100.0 206.072372 0.532 206.082993 0.642 224.04776 1.891 355.097015 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010132606 PEPMASS=355.096 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=MCE-DRUG NAME=Olutasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O INCHI=InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 INCHIAUX=NEQYWYXGTJDAKR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132606 SCANS=2882 47.007633 0.269 115.05423 0.26 125.038704 0.219 126.046539 0.511 142.065399 0.297 143.072906 2.708 150.065674 0.242 152.0495 1.254 153.057297 10.813 161.015289 0.299 162.01059 1.093 164.026321 0.867 166.005035 0.295 170.060181 5.988 171.068039 2.005 173.522461 0.388 178.041748 1.626 179.02594 0.551 180.021255 2.036 180.055817 1.523 187.98613 0.66 188.02623 100.0 188.06543 0.718 188.077438 0.26 189.021896 0.64 206.03685 67.913002 206.072449 0.377 206.082199 0.434 END IONS BEGIN IONS TITLE=CCMSLIB00010132607 PEPMASS=355.096 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=MCE-DRUG NAME=Olutasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O INCHI=InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 INCHIAUX=NEQYWYXGTJDAKR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132607 SCANS=2883 51.510368 0.246 205.991104 0.604 206.036957 100.0 206.072388 0.495 206.083115 0.643 224.047791 1.934 355.097015 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010132608 PEPMASS=355.096 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=MCE-DRUG NAME=Olutasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O INCHI=InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 INCHIAUX=NEQYWYXGTJDAKR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132608 SCANS=2884 51.507401 0.147 51.510353 0.251 173.528702 0.191 188.026901 0.249 205.991165 0.591 206.036942 100.0 206.072311 0.532 206.083191 0.642 224.047714 1.492 END IONS BEGIN IONS TITLE=CCMSLIB00010132609 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132609 SCANS=2885 42.033943 0.641 42.464806 0.387 44.46537 0.554 44.467846 0.783 50.015064 0.302 51.022945 9.02 53.038567 2.309 55.054157 0.637 56.049572 0.198 63.022919 0.32 65.03849 0.756 66.046364 0.338 75.531387 0.2 77.038513 3.296 79.054146 22.327 80.049507 0.253 81.069717 40.132999 81.071922 0.392 81.07476 0.551 87.022865 0.483 89.038651 0.243 92.049477 0.202 93.05732 2.669 94.065163 0.628 95.049088 14.893 96.044395 1.027 105.044678 2.014 106.060844 0.622 106.062965 0.185 106.065056 100.0 106.068947 0.603 106.071724 0.835 107.072929 4.752 111.022842 0.329 124.075676 0.257 125.047173 0.26 127.054138 0.305 135.022766 0.235 137.03862 0.489 139.054138 0.27 145.064774 1.531 149.703186 0.184 149.710419 0.27 149.712631 0.329 149.715073 1.08 149.717911 0.993 149.729156 0.206 153.057343 0.299 154.065109 2.383 155.060303 0.8 161.038635 0.296 163.054199 0.428 164.049484 3.642 165.044815 0.341 166.065262 0.443 173.520935 0.544 173.524155 0.665 173.526657 0.604 174.046494 0.32 176.062073 0.266 178.065033 0.21 179.060638 0.267 179.085922 0.223 181.076096 1.625 182.060165 1.647 185.038788 0.512 186.046585 0.256 187.054291 1.544 188.049545 0.431 188.062027 0.424 189.069916 1.052 190.065201 0.323 191.06041 10.495 191.085541 0.529 192.068176 0.452 193.064682 0.364 197.070862 0.849 198.046448 0.464 199.041855 0.206 200.062195 0.679 201.057312 0.605 201.069946 0.296 202.065216 0.231 202.077789 0.244 203.072983 0.244 203.085739 0.364 204.080902 0.242 205.076218 0.19 209.071091 13.503 211.054291 0.71 212.049561 0.938 212.06221 0.283 213.05748 0.476 213.070007 2.453 214.065308 2.586 214.077881 0.478 215.060532 0.3 215.073044 0.652 215.085709 0.854 216.068359 0.358 216.080933 0.888 217.088882 0.326 218.096497 1.18 219.091492 0.205 228.080811 0.216 229.076218 0.958 230.084091 0.377 230.096619 1.034 231.091675 0.233 231.104294 0.587 232.099747 0.316 232.112473 0.447 233.07132 0.637 234.091721 0.2 240.081039 0.22 241.076263 0.316 241.088821 0.501 242.08403 0.648 242.096649 0.796 243.091873 0.746 245.107605 0.276 246.078888 0.366 246.115311 0.304 247.087173 0.196 247.12291 0.437 255.091644 0.353 256.099701 0.699 257.107544 0.739 258.091736 0.243 258.102509 0.381 259.087036 0.287 259.12323 0.349 261.102539 0.701 267.091736 0.188 269.095062 0.18 270.078949 0.452 270.102966 0.194 272.082214 0.388 274.134155 0.398 275.118195 0.367 282.102936 0.333 283.086487 0.187 283.110718 0.204 284.082214 1.067 284.118408 1.423 285.090088 0.678 285.1026 1.926 286.097656 2.224 287.105682 0.586 299.105499 1.313 300.113739 2.101 302.047485 0.63 302.098999 1.078 302.108398 0.555 302.113159 0.332 302.128998 88.110001 302.145111 0.279 302.149292 0.427 302.209503 0.566 340.144714 0.436 354.159668 0.452 382.191315 19.263 400.201874 38.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010132610 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132610 SCANS=2886 42.464539 0.44 44.46537 0.628 44.467846 0.889 53.038509 2.621 55.054157 0.723 65.038399 0.858 77.038429 0.939 79.054024 21.169001 81.069679 45.548 81.07476 0.625 95.049034 1.953 106.064926 57.893002 106.071724 0.947 173.520935 0.618 173.524933 0.727 173.527313 0.685 191.060486 1.374 197.070816 0.963 209.071182 7.566 242.096817 0.642 261.1026 0.796 284.118286 1.167 285.103302 0.926 286.096466 0.446 287.105804 0.665 300.114288 1.596 302.047485 0.715 302.098999 1.223 302.12915 100.0 302.209503 0.642 340.145294 0.495 354.159576 0.513 382.191559 21.583 400.201874 43.789001 END IONS BEGIN IONS TITLE=CCMSLIB00010132611 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132611 SCANS=2887 53.038513 4.015 55.054157 1.107 65.038399 1.315 77.038429 1.439 79.054031 32.433998 81.06971 69.787003 81.074677 0.955 95.049034 2.993 106.064941 88.700996 106.071724 1.451 173.520279 0.82 191.060486 2.105 197.070816 1.476 209.071167 11.593 242.096817 0.983 261.1026 1.22 284.118408 1.789 285.103333 1.418 286.096466 0.683 287.105804 1.019 300.114288 2.446 302.098999 1.874 302.129333 100.0 340.145294 0.758 354.15921 0.717 382.191711 3.989 END IONS BEGIN IONS TITLE=CCMSLIB00010132612 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132612 SCANS=2888 44.46537 1.435 44.467846 2.03 173.524933 1.66 302.129578 1.919 382.190735 1.921 400.201843 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132613 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132613 SCANS=2889 42.464539 0.44 53.038498 0.546 79.053986 5.887 81.069649 35.397999 81.074852 0.625 106.064873 13.412 173.5215 0.618 173.527313 0.685 209.071304 1.505 284.118042 0.629 285.10321 0.553 302.047485 0.715 302.129028 100.0 302.209503 0.642 354.159912 0.513 382.191589 21.583 400.201904 7.776 END IONS BEGIN IONS TITLE=CCMSLIB00010132614 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132614 SCANS=2890 53.038513 4.015 55.054157 1.107 65.038399 1.315 77.038429 1.439 79.054039 32.433998 81.069725 69.787003 81.074677 0.955 95.049034 2.993 106.064949 88.700996 106.071724 1.451 191.060486 2.105 197.070816 1.476 209.071136 11.593 242.096817 0.983 261.1026 1.22 284.118408 1.789 285.103333 1.418 286.096466 0.683 287.105804 1.019 300.114288 2.446 302.098999 1.874 302.129333 100.0 340.145294 0.758 354.15921 0.717 382.191711 3.989 END IONS BEGIN IONS TITLE=CCMSLIB00010132615 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132615 SCANS=2891 44.46537 1.435 44.467846 2.03 173.5242 1.445 302.129578 1.919 382.190735 1.921 400.201721 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132616 PEPMASS=400.202 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=MCE-DRUG NAME=MK-7622 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(Cc2cc3c(ncn([C@H]4CCCC[C@@H]4O)c3=O)c3ccccc23)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1 INCHIAUX=JUVQLZBJFOGEEO-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132616 SCANS=2892 42.464539 0.44 53.038498 0.546 79.053986 5.887 81.069649 35.397999 81.074852 0.625 106.064873 13.412 173.5215 0.618 209.071304 1.505 284.118042 0.629 285.10321 0.553 302.047485 0.715 302.128998 100.0 302.209503 0.642 354.159912 0.513 382.191528 21.583 400.201904 7.776 END IONS BEGIN IONS TITLE=CCMSLIB00010132617 PEPMASS=432.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FN-1501 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(NC(=O)c3c(Nc4ncnc5c4cc[nH]5)cn[nH]3)cc2)CC1 INCHI=InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28) INCHIAUX=VXLAKHWYGRKCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132617 SCANS=2893 41.026047 0.171 42.03389 0.735 50.015175 0.153 51.022968 5.528 52.018211 0.116 53.038616 2.954 54.033859 1.74 55.017857 0.113 55.029118 0.43 56.049538 0.162 56.767036 0.084 58.065102 0.28 63.022926 4.313 64.01815 2.503 64.030731 0.165 65.002182 2.897 65.038567 0.469 66.033813 0.325 66.046387 0.555 67.029076 0.136 67.041641 3.801 77.038551 7.707 78.033813 0.47 78.046387 0.338 79.054192 15.473 79.056267 0.261 80.013054 0.098 80.049438 2.256 81.044662 0.15 82.028702 0.386 82.039932 0.081 89.038551 1.597 91.029045 0.374 91.041626 0.759 91.054184 0.761 93.008324 0.12 93.044716 0.325 95.049118 15.149 95.051888 0.217 96.044365 0.903 101.10714 0.562 103.054062 0.138 104.049454 0.381 104.061966 0.216 105.044708 2.41 105.057236 0.114 106.060791 0.479 106.06501 100.0 106.068466 1.12 106.070648 0.375 106.072906 0.501 106.077629 0.588 106.081459 0.376 107.085083 0.294 110.034904 0.087 115.054108 0.115 117.032082 0.112 117.044678 0.195 117.069733 0.138 118.039932 9.845 118.042 0.134 119.023987 0.917 119.085411 2.272 121.039589 0.19 129.044724 0.106 130.039993 0.699 135.03006 0.112 135.079849 0.231 136.050461 1.674 144.055634 0.324 145.050873 0.956 146.034882 0.251 149.711639 0.108 149.71434 0.441 149.717636 0.317 149.718903 0.09 149.724777 0.088 153.040695 0.098 154.039871 0.118 155.035233 0.157 157.050903 0.601 171.066559 1.067 172.050598 0.127 172.06189 0.731 173.045929 1.342 173.524338 0.31 173.526672 0.139 173.52829 0.245 173.534103 0.171 175.061417 0.11 184.061829 1.569 199.061539 0.107 199.072708 0.099 200.056778 2.664 209.057175 0.445 210.041321 0.13 218.06752 0.195 227.054443 0.181 227.057175 0.114 227.06781 28.076 227.078201 0.146 227.081009 0.175 228.052246 0.11 332.126221 0.551 432.226959 1.066 END IONS BEGIN IONS TITLE=CCMSLIB00010132618 PEPMASS=432.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FN-1501 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(NC(=O)c3c(Nc4ncnc5c4cc[nH]5)cn[nH]3)cc2)CC1 INCHI=InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28) INCHIAUX=VXLAKHWYGRKCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132618 SCANS=2894 79.053741 0.601 101.106941 1.096 106.064766 100.0 106.072922 1.228 106.077629 1.441 106.081459 0.921 107.085083 0.721 118.039742 2.771 119.08522 2.154 135.079849 0.567 136.050201 1.794 171.066391 1.526 172.06192 0.489 173.04599 0.694 173.52536 0.613 173.528778 0.6 173.534103 0.42 184.061249 0.753 200.05661 2.878 227.067841 60.048 332.126221 1.35 432.226959 2.615 END IONS BEGIN IONS TITLE=CCMSLIB00010132619 PEPMASS=432.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FN-1501 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(NC(=O)c3c(Nc4ncnc5c4cc[nH]5)cn[nH]3)cc2)CC1 INCHI=InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28) INCHIAUX=VXLAKHWYGRKCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132619 SCANS=2895 79.053741 0.97 101.106903 1.042 106.064751 100.0 106.073021 1.097 106.077606 1.491 107.085083 1.163 118.039742 4.472 119.085197 2.266 136.050201 2.895 171.066391 2.463 172.06192 0.79 173.04599 1.12 173.528778 0.969 184.061249 1.215 200.05661 4.645 227.067795 96.910004 END IONS BEGIN IONS TITLE=CCMSLIB00010132620 PEPMASS=432.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FN-1501 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(NC(=O)c3c(Nc4ncnc5c4cc[nH]5)cn[nH]3)cc2)CC1 INCHI=InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28) INCHIAUX=VXLAKHWYGRKCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132620 SCANS=2896 101.106926 0.919 106.064751 100.0 106.072777 1.226 106.07769 1.561 106.081467 0.992 119.085236 1.964 173.52536 0.664 227.067841 25.284 332.126282 1.462 432.226959 2.832 END IONS BEGIN IONS TITLE=CCMSLIB00010132621 PEPMASS=432.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FN-1501 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(NC(=O)c3c(Nc4ncnc5c4cc[nH]5)cn[nH]3)cc2)CC1 INCHI=InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28) INCHIAUX=VXLAKHWYGRKCGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132621 SCANS=2897 101.106972 1.096 106.064789 100.0 106.072998 1.228 106.077583 1.388 106.081451 0.921 119.08522 2.154 135.079849 0.567 173.534103 0.42 227.067917 35.485001 332.126099 0.854 END IONS BEGIN IONS TITLE=CCMSLIB00010132622 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132622 SCANS=2898 41.038471 2.382 43.017849 0.266 43.054089 0.516 45.267239 0.151 45.516563 0.179 45.519043 0.23 49.275043 0.146 50.014946 1.032 51.022747 14.137 51.025536 0.383 52.030563 0.252 53.038364 1.628 55.017712 3.436 60.080479 2.034 61.007072 0.368 62.01482 0.977 63.02264 4.931 65.038284 36.903 65.042244 0.679 65.044464 0.729 67.053902 0.586 69.033287 0.707 72.080399 8.322 72.085213 0.152 74.010521 0.141 74.014816 2.692 75.022652 1.263 76.030464 1.939 77.0336 0.125 77.038261 11.809 77.043343 0.216 78.046089 5.108 79.049355 0.119 79.053963 1.959 83.999313 0.189 85.006996 0.383 86.014809 1.31 87.022614 1.157 89.038284 1.973 91.040901 0.194 91.046623 0.349 91.053886 85.787003 91.060471 1.116 91.06411 1.379 91.067108 0.866 91.071106 0.367 93.069595 5.211 94.041145 0.237 95.048828 19.465 95.055756 0.367 95.059624 0.264 97.006966 0.419 98.014832 4.024 99.022675 1.533 100.030525 0.997 101.038231 0.151 102.039162 0.142 102.04615 3.385 102.127464 0.333 103.053978 5.299 104.061813 5.642 105.044456 2.113 105.069649 0.512 107.048882 0.959 109.064636 1.422 110.014893 0.657 111.022667 1.123 113.038361 0.613 115.054062 29.441999 115.062469 0.202 116.061913 1.508 117.069641 62.801998 117.078171 0.81 117.084641 0.673 117.08886 0.545 119.049271 0.151 119.060181 0.808 119.065193 0.31 119.085403 52.252998 119.095184 0.148 119.105492 0.408 119.999397 1.212 121.007065 1.925 121.064568 24.254 121.072891 0.288 122.014961 7.489 123.022781 2.703 124.030579 0.592 125.038414 0.802 126.046158 3.929 127.053986 1.957 128.051147 0.124 128.06189 2.883 129.069687 1.271 131.048981 1.788 131.085052 0.17 131.999268 0.224 132.056839 1.582 133.007523 0.138 134.015091 0.235 135.022781 0.233 137.038391 0.527 139.054062 1.624 140.061676 0.188 141.069824 5.32 145.064651 2.843 147.080292 19.816999 148.030151 0.152 149.038589 0.516 149.710785 0.319 149.713043 0.258 149.717285 0.44 149.719757 0.333 149.723373 0.145 150.046356 6.26 151.054123 6.013 152.033234 0.196 152.061859 62.452999 152.073105 0.87 152.084045 0.45 152.090881 0.493 153.040665 0.249 153.069672 42.634998 153.080673 0.802 153.092087 0.29 153.098938 0.36 154.048019 0.372 154.054977 0.241 154.077652 49.730999 154.101318 0.205 154.10762 0.31 155.048615 0.201 155.060196 1.768 155.08548 2.623 157.064743 0.18 161.038513 1.475 162.046326 2.108 163.054153 9.419 164.062103 3.093 165.069809 12.107 166.077438 0.262 167.085587 1.555 168.057449 0.29 169.064804 4.294 169.101227 3.355 171.080551 0.173 173.515427 0.137 173.518967 0.22 173.521942 0.179 173.524078 0.198 173.526489 0.145 173.52916 0.155 176.062241 0.655 177.070114 0.516 178.077835 8.853 179.060608 1.335 179.071823 0.152 179.085709 8.438 180.056625 0.157 181.016495 0.163 181.027283 0.488 181.035187 0.354 181.06488 76.330002 181.083221 0.157 181.094772 0.581 181.102417 0.648 181.112839 0.225 182.034805 0.665 182.042236 0.524 182.072617 100.0 182.101974 0.545 182.110672 0.699 182.121399 0.264 194.072922 0.264 195.080566 1.769 196.088318 0.357 197.095932 57.860001 197.112625 0.798 197.129227 0.463 197.137848 0.416 197.151642 0.201 207.091705 0.494 284.126556 0.262 284.14386 0.144 284.200989 36.701 284.274231 0.212 326.247772 10.165 END IONS BEGIN IONS TITLE=CCMSLIB00010132623 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132623 SCANS=2899 55.017555 2.386 60.080498 9.332 72.080421 32.422001 91.053894 21.891001 93.069504 5.746 95.049019 1.5 102.127464 3.28 105.069527 2.081 109.064644 1.551 115.053909 4.535 117.069641 15.661 119.085251 23.424999 121.064484 46.244999 129.069519 2.602 132.05687 2.01 147.080231 49.115002 154.07756 2.527 169.101028 4.295 173.5186 2.163 173.523819 1.737 173.528839 1.511 178.078171 1.693 179.085556 7.481 182.072739 13.159 197.096039 36.740002 284.201324 12.768 326.247772 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132624 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132624 SCANS=2900 55.017555 5.159 60.080513 8.699 72.080429 33.917 91.053894 47.337002 93.069511 12.425 95.049019 3.244 105.069527 4.5 109.064644 3.355 115.053909 9.806 117.069656 33.866001 119.085274 50.653999 121.064491 100.0 129.069519 5.626 132.05687 4.346 147.080261 72.373001 154.07756 5.465 169.101028 9.288 173.5186 4.678 173.523712 3.757 178.078171 3.661 179.085556 16.177999 182.072678 28.455 197.096054 66.037003 END IONS BEGIN IONS TITLE=CCMSLIB00010132625 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132625 SCANS=2901 147.079956 1.388 173.528366 1.474 284.20105 5.585 326.247772 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132626 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132626 SCANS=2902 60.08049 19.000999 72.080421 66.012001 91.053894 16.506001 93.069481 3.158 102.127464 6.677 117.069611 22.301001 119.085197 19.188 121.064468 84.899002 147.080231 100.0 173.523926 3.443 173.529297 3.077 182.073029 4.43 197.096024 74.803001 284.201477 25.997 326.248291 10.095 END IONS BEGIN IONS TITLE=CCMSLIB00010132627 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132627 SCANS=2903 60.08062 7.377 72.080452 25.698 91.053917 41.389999 93.069481 9.586 115.053963 9.085 117.06955 30.507 119.08522 52.139 121.064453 100.0 147.080215 67.401001 169.101212 7.572 173.5186 11.023 179.085587 16.355 182.072525 22.767 197.095856 65.669998 END IONS BEGIN IONS TITLE=CCMSLIB00010132628 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132628 SCANS=2904 147.079956 1.388 173.528107 1.428 284.200989 5.585 326.247925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132629 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132629 SCANS=2905 60.080517 17.646 72.08046 58.922001 91.053902 15.773 117.069695 21.690001 119.085098 20.579 121.064468 86.342003 147.080185 100.0 173.529297 6.805 197.095901 70.460999 284.201294 39.186001 326.247864 18.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010132630 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132630 SCANS=2906 44.023537 1.943 55.053959 18.614 149.688568 0.598 149.695587 0.52 149.702347 0.968 149.706573 1.514 149.709976 1.365 149.71312 3.578 149.716141 3.841 149.718826 1.806 149.721115 2.693 149.724518 1.389 149.728592 1.283 149.732483 0.781 149.739258 0.637 173.517319 1.457 173.522064 2.213 173.524429 2.294 173.528915 1.923 209.070862 5.87 214.122314 1.361 255.091736 0.94 280.087036 0.533 281.095154 1.293 282.10321 1.002 283.086792 0.97 294.102905 0.574 295.110565 0.799 296.082184 3.085 297.102081 0.933 297.12674 0.686 309.089935 0.891 310.097656 4.849 311.106018 2.693 312.113922 1.269 322.097504 1.571 323.105408 1.313 324.113525 3.339 325.121002 3.767 326.128998 6.496 327.136719 9.351 336.113373 1.973 337.121094 5.326 338.129059 2.361 338.165375 0.915 339.136566 3.764 340.143951 3.992 342.15976 3.745 350.129089 0.837 351.136993 0.891 352.144287 6.38 353.151611 3.119 366.159729 3.075 368.175659 3.62 380.175934 1.511 381.183807 33.551998 396.175903 0.676 396.207031 100.0 396.237 0.657 483.274963 33.632 END IONS BEGIN IONS TITLE=CCMSLIB00010132631 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132631 SCANS=2907 44.023937 2.21 55.053944 21.174 173.517319 1.658 173.521912 2.517 173.524887 2.609 173.528915 2.188 209.070862 6.678 214.122314 1.548 311.106445 3.064 312.114319 1.444 324.11377 3.251 325.120758 3.986 326.129028 7.389 327.136719 10.637 337.121124 6.059 338.129272 2.685 339.136566 4.281 340.14386 4.541 342.15976 4.26 352.144226 7.257 353.151215 3.548 366.159515 3.498 368.17569 1.893 381.183777 38.166 396.207245 100.0 483.274963 38.257 END IONS BEGIN IONS TITLE=CCMSLIB00010132632 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132632 SCANS=2908 55.053944 55.478001 173.521973 6.24 173.528687 5.732 209.070862 17.496 214.122314 4.057 311.106445 8.027 312.114319 3.783 324.11377 8.517 325.120758 10.444 326.129028 19.361 327.136719 27.871 337.121124 15.875 338.129272 7.036 339.136566 11.217 340.14386 11.899 342.15976 11.161 352.144226 19.014 353.151215 9.297 366.159515 9.164 368.17569 4.96 381.183807 100.0 396.20752 33.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010132633 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132633 SCANS=2909 44.023937 2.21 173.521866 2.517 173.52916 2.007 381.183441 1.501 396.207184 100.0 483.274658 6.737 END IONS BEGIN IONS TITLE=CCMSLIB00010132634 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132634 SCANS=2910 173.517319 3.853 173.524887 6.064 396.207306 100.0 483.275024 88.905998 END IONS BEGIN IONS TITLE=CCMSLIB00010132635 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132635 SCANS=2911 55.053921 55.478001 173.521973 6.24 209.070663 17.496 214.122314 4.057 311.106445 8.027 312.114319 3.783 324.11377 8.517 325.120453 10.444 326.128906 19.361 327.136536 27.871 337.121124 15.875 338.129272 7.036 339.136566 11.217 340.14386 11.899 342.15976 11.161 352.144226 19.014 353.151215 9.297 366.159515 9.164 368.17569 4.96 381.183533 100.0 396.207123 33.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010132636 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132636 SCANS=2912 44.023937 2.21 173.52916 2.007 381.183441 1.501 396.207214 100.0 483.27536 6.737 END IONS BEGIN IONS TITLE=CCMSLIB00010132637 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132637 SCANS=2913 173.517319 3.853 396.207184 100.0 483.274902 88.905998 END IONS BEGIN IONS TITLE=CCMSLIB00010132638 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132638 SCANS=2914 42.033855 1.003 44.13068 0.501 44.132938 0.346 50.015076 0.464 51.022911 14.132 53.038532 2.497 55.017784 0.234 56.049236 3.527 61.010307 1.268 63.022816 0.992 65.038483 11.906 77.038445 5.248 78.046204 0.346 79.054092 0.978 80.049393 0.296 84.080368 0.581 87.054924 1.652 91.054092 42.166 91.056702 0.655 93.069717 3.71 94.041176 0.475 95.049019 36.771999 95.051743 0.44 102.046288 1.274 102.054359 0.637 103.054077 50.789001 103.057236 0.615 104.052528 4.335 105.044594 5.608 107.049019 6.118 109.06469 0.693 115.049881 1.917 117.057152 0.429 118.065002 1.093 119.049019 15.827 119.072891 0.482 120.080605 100.0 120.083961 1.104 120.089264 1.853 120.095947 1.054 120.100609 0.824 121.064697 0.542 125.034935 0.521 130.064957 0.826 131.049118 0.355 132.080475 1.763 133.031555 3.635 133.052109 0.905 134.059967 0.564 136.069412 0.288 136.075562 79.612999 136.078262 1.26 136.081284 0.739 136.08519 1.094 143.045074 0.254 146.059937 1.815 147.044022 1.413 148.075546 10.53 149.712875 0.641 149.715469 1.269 149.718582 0.37 150.058197 18.156 150.07225 0.359 155.044891 0.265 159.091537 0.712 164.070206 0.521 173.518295 0.846 173.52182 0.668 173.524078 1.201 173.527542 0.998 173.530823 0.724 176.070419 0.827 177.102219 24.708 189.102005 0.742 193.097137 13.583 202.097824 0.429 203.117783 0.564 204.06543 0.747 205.097107 8.788 217.096893 0.945 221.092072 41.493999 221.104797 0.289 221.117569 0.517 223.108597 0.514 233.092224 2.667 234.123596 5.053 238.122452 0.549 244.107513 0.535 249.122528 0.621 251.121597 0.753 259.106812 0.592 262.118347 5.805 278.113556 44.577 283.143372 0.578 295.143585 0.546 297.126617 14.795 316.127563 0.792 317.159576 0.449 323.139008 1.716 336.136078 0.42 354.147583 4.289 380.159637 0.735 393.158661 0.635 397.186615 24.256001 397.233673 0.345 411.170624 1.231 425.181305 6.269 480.223145 0.524 574.23175 2.504 END IONS BEGIN IONS TITLE=CCMSLIB00010132639 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132639 SCANS=2915 44.13068 0.501 44.132938 0.346 56.049236 3.527 61.010307 1.268 65.03846 0.551 84.080368 0.581 87.054924 1.652 91.053879 11.114 93.069405 1.151 102.054359 0.637 103.053856 3.925 104.052528 4.335 107.048943 1.006 115.049881 1.917 118.064774 0.615 119.048843 7.425 120.080513 100.0 120.089264 1.853 120.095947 1.054 120.100609 0.824 125.034935 0.521 130.06485 0.826 132.080475 1.763 133.031555 3.635 134.060013 0.517 136.075485 66.908997 136.08519 1.094 147.044052 1.413 148.075516 10.53 149.712875 0.641 150.058197 18.156 150.07225 0.359 159.091537 0.712 164.069839 0.521 173.516846 0.725 173.518295 0.846 173.527985 0.998 173.530823 0.724 176.070221 0.827 177.102219 24.708 189.102005 0.742 193.097198 7.153 202.097824 0.429 203.117783 0.564 204.065491 0.739 205.097107 8.788 217.096893 0.945 221.092087 24.392 221.117569 0.517 223.108597 0.514 233.092346 1.913 234.123596 5.053 238.122452 0.549 244.107513 0.535 249.122528 0.621 251.121597 0.753 259.106812 0.592 262.118347 5.805 278.113556 44.577 283.143372 0.578 295.143585 0.546 297.126617 14.795 316.127563 0.792 317.159576 0.449 323.139008 1.716 336.136078 0.42 354.147583 4.289 380.159637 0.735 393.158661 0.635 397.186615 24.256001 397.233673 0.345 411.170624 1.231 425.181305 6.269 480.223145 0.524 574.23175 2.504 END IONS BEGIN IONS TITLE=CCMSLIB00010132640 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132640 SCANS=2916 56.049236 3.527 61.010307 1.268 65.03846 0.551 84.080368 0.581 87.054924 1.652 91.053879 11.114 93.069405 1.151 102.054359 0.637 103.053856 3.925 104.052422 4.335 107.048943 1.006 115.049881 1.917 118.064774 0.615 119.048843 7.425 120.080452 100.0 120.089264 1.853 120.095947 1.054 120.100609 0.824 125.034935 0.521 130.06485 0.826 132.080475 1.763 133.031479 3.635 134.060013 0.517 136.075439 66.908997 136.08519 1.094 147.044052 1.413 148.075516 10.53 150.05809 2.676 159.091843 0.598 164.069839 0.521 173.517624 0.829 173.527542 0.998 176.070221 0.827 177.102264 5.662 189.102005 0.742 193.097229 7.153 203.117783 0.564 204.065491 0.739 221.092377 6.197 233.093445 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132641 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132641 SCANS=2917 104.052597 5.989 120.080589 100.0 133.031799 2.325 136.075562 45.505001 148.075409 2.088 150.058167 38.146 159.091599 1.496 173.516846 1.524 173.528427 2.028 177.102188 51.912998 193.097092 7.88 205.097092 18.465 217.096893 1.986 221.091995 51.248001 221.117569 1.087 223.108597 1.08 233.091949 4.019 234.12352 10.617 238.122452 1.154 244.107513 1.124 249.122528 1.306 251.121597 1.583 259.106812 1.244 262.118286 12.196 278.113495 93.658997 283.143372 1.214 295.143585 1.148 297.126587 24.726 316.127563 1.664 323.138611 3.605 380.159576 1.544 393.159821 1.279 397.186371 14.506 425.179993 1.254 END IONS BEGIN IONS TITLE=CCMSLIB00010132642 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132642 SCANS=2918 44.13068 2.055 44.132938 1.42 104.052795 3.795 120.080704 47.435001 136.075592 24.330999 149.712875 2.63 150.058243 42.75 150.07225 1.472 159.091095 2.071 173.518951 3.468 173.530823 2.97 177.102295 25.384001 193.097397 2.731 202.097824 1.759 205.097122 35.953999 221.092178 24.743999 234.123901 4.965 262.118439 20.406 278.113647 100.0 297.126648 60.660999 317.159576 1.843 323.140869 1.49 336.136078 1.723 354.147583 17.587 380.159729 2.856 393.157532 2.603 397.186676 99.450996 397.233673 1.415 411.170624 5.049 425.181427 25.702 480.223145 2.147 574.23175 10.265 END IONS BEGIN IONS TITLE=CCMSLIB00010132643 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132643 SCANS=2919 56.049236 3.527 61.010307 1.268 65.03846 0.551 84.080368 0.581 87.054924 1.652 91.053871 11.114 93.069405 1.151 102.054359 0.637 103.053871 3.925 104.052422 4.335 107.048943 1.006 115.049881 1.917 118.064774 0.615 119.048851 7.425 120.08046 100.0 120.089264 1.853 120.095947 1.054 120.100609 0.824 125.034935 0.521 130.06485 0.826 132.080475 1.763 133.031479 3.635 134.060013 0.517 136.075455 66.908997 136.08519 1.094 147.044052 1.413 148.075516 10.53 150.058105 2.676 159.091843 0.598 164.069839 0.521 173.527542 0.998 176.070221 0.827 177.102341 5.662 189.102005 0.742 193.09726 7.153 203.117783 0.564 204.065491 0.739 221.092468 6.197 233.093445 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132644 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132644 SCANS=2920 104.052597 5.989 120.080627 100.0 133.031799 2.325 136.075577 45.505001 148.075409 2.088 150.058212 38.146 159.091599 1.496 173.528427 2.028 177.102188 51.912998 193.097107 7.88 205.097061 18.465 217.096893 1.986 221.09198 51.248001 221.117569 1.087 223.108597 1.08 233.091949 4.019 234.123535 10.617 238.122452 1.154 244.107513 1.124 249.122528 1.306 251.121597 1.583 259.106812 1.244 262.118317 12.196 278.113464 93.658997 283.143372 1.214 295.143585 1.148 297.126526 24.726 316.127563 1.664 323.138611 3.605 380.159576 1.544 393.159821 1.279 397.18631 14.506 425.179993 1.254 END IONS BEGIN IONS TITLE=CCMSLIB00010132645 PEPMASS=574.233 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=MCE-DRUG NAME=MET-enkephalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 INCHIAUX=YFGBQHOOROIVKG-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132645 SCANS=2921 44.13068 2.055 44.132938 1.42 104.052795 3.795 120.080742 47.435001 136.075638 24.330999 150.058258 42.75 150.07225 1.472 159.091095 2.071 173.530823 2.97 177.102356 25.384001 193.097397 2.731 202.097824 1.759 205.097137 35.953999 221.092148 24.743999 234.123901 4.965 262.118408 20.406 278.113617 100.0 297.126617 60.660999 317.159576 1.843 323.140869 1.49 336.136078 1.723 354.147583 17.587 380.159729 2.856 393.157532 2.603 397.186615 99.450996 397.233673 1.415 411.170624 5.049 425.181427 25.702 480.223145 2.147 574.23175 10.265 END IONS BEGIN IONS TITLE=CCMSLIB00010132646 PEPMASS=1131.49 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=MCE-DRUG NAME=Vapreotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O INCHI=InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) INCHIAUX=SWXOGPJRIDTIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132646 SCANS=2922 84.08036 63.964001 120.080353 70.089996 129.101974 61.695 136.075287 70.014999 149.715302 35.206001 149.718994 42.208 159.091141 74.369003 170.059982 31.499001 173.511169 29.351 173.515991 68.448997 173.529938 100.0 173.53476 44.518002 END IONS BEGIN IONS TITLE=CCMSLIB00010132647 PEPMASS=1131.49 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=MCE-DRUG NAME=Vapreotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O INCHI=InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) INCHIAUX=SWXOGPJRIDTIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132647 SCANS=2923 84.080307 86.009003 120.080353 94.245003 136.075287 94.144997 149.715302 47.34 159.091049 100.0 170.059982 42.354 END IONS BEGIN IONS TITLE=CCMSLIB00010132648 PEPMASS=1131.49 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=MCE-DRUG NAME=Vapreotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O INCHI=InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) INCHIAUX=SWXOGPJRIDTIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132648 SCANS=2924 84.080482 40.351002 129.101974 90.133003 136.075287 53.569 159.091263 83.636002 173.515991 100.0 173.53476 65.038002 END IONS BEGIN IONS TITLE=CCMSLIB00010132649 PEPMASS=1131.49 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=MCE-DRUG NAME=Vapreotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O INCHI=InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) INCHIAUX=SWXOGPJRIDTIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132649 SCANS=2925 149.718994 42.208 173.511169 29.351 173.529938 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132650 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132650 SCANS=2926 41.038597 1.788 43.017891 0.162 43.054199 0.219 45.265877 0.156 45.518242 0.236 49.274063 0.129 50.015091 1.067 51.0229 15.084 52.03072 0.548 53.002182 0.103 53.038532 1.08 55.017776 2.521 60.08057 0.991 61.007168 0.259 62.015003 0.752 63.022823 3.697 65.03846 32.667999 65.04071 0.326 67.054115 0.39 69.033363 0.51 71.050453 0.065 72.080505 4.593 74.014977 1.824 75.02282 0.988 76.030624 1.832 77.038445 10.26 77.040657 0.155 78.046265 5.024 79.054092 1.375 81.033401 0.113 83.999344 0.189 85.007149 0.492 86.014938 1.487 87.022789 0.663 88.03067 0.063 89.038437 1.325 90.046608 0.067 91.044289 0.066 91.048782 0.117 91.05407 79.102997 91.056679 1.254 91.059952 0.179 91.064598 0.071 92.061928 0.071 93.069717 4.042 94.041222 0.183 95.049004 25.235001 95.052094 0.308 97.007141 0.285 98.014977 3.496 99.022812 1.202 100.030617 0.823 101.002075 0.198 101.038544 0.093 102.046265 2.865 102.127251 0.302 103.05407 11.268 103.05719 0.131 104.061897 4.424 105.044586 1.655 105.069664 0.329 107.048958 0.557 109.007164 0.508 109.064644 1.154 110.014984 0.477 111.02282 0.869 113.038422 0.47 115.054115 2.891 116.061981 0.129 117.069748 6.103 117.071983 0.069 119.048981 0.125 119.060226 0.581 119.080452 0.146 119.085396 42.272999 119.087616 0.542 119.090462 0.467 119.09333 0.083 119.999329 0.964 121.007156 1.573 121.064606 21.045 121.06675 0.246 121.069618 0.167 122.014999 6.521 122.017197 0.078 123.022804 2.483 124.030624 0.578 125.038422 0.588 126.046234 3.722 127.054054 1.585 128.06189 3.49 129.044693 0.129 129.069717 0.882 131.04895 1.13 131.085419 0.096 132.056778 1.097 134.014832 0.089 135.022812 0.152 137.038422 0.456 138.046249 0.085 139.054123 1.51 140.061981 0.129 141.069794 4.52 142.07785 0.067 145.064636 2.983 147.022781 0.077 147.080246 13.59 147.083176 0.159 147.087082 0.09 148.030441 0.107 149.038452 0.467 149.713623 0.121 149.715881 0.368 149.718521 0.109 150.04628 6.434 151.054108 4.927 152.052429 0.11 152.054611 0.343 152.058014 0.077 152.061874 62.261002 152.064713 0.547 152.067963 0.503 152.071487 0.189 152.073334 0.087 153.062332 0.273 153.069687 41.034 153.072601 0.259 153.076279 0.263 153.079193 0.138 153.081268 0.069 154.065735 0.069 154.070023 0.245 154.077499 49.861 154.084839 0.35 154.08699 0.12 154.089005 0.065 155.04892 0.243 155.060181 1.559 155.085342 2.364 157.064667 0.098 161.038406 1.688 162.046265 1.95 163.054092 9.633 164.061996 2.814 165.066589 0.12 165.069839 11.768 165.073593 0.11 166.077606 0.148 167.085449 1.102 168.056915 0.168 168.093353 0.111 169.064743 4.91 169.101135 2.632 171.08046 0.136 173.522064 0.179 173.523666 0.198 173.528381 0.168 174.046707 0.088 176.062073 0.625 177.069885 0.401 178.077667 7.353 179.060364 1.088 179.08548 7.402 180.057068 0.118 180.093338 0.105 181.047318 0.115 181.052597 0.237 181.055313 0.567 181.05751 0.466 181.061218 1.227 181.064758 79.168999 181.072205 0.191 181.074234 0.43 181.076691 0.197 181.079605 0.125 181.085052 0.075 181.087509 0.065 182.055008 0.138 182.057358 0.086 182.060257 0.211 182.063034 0.809 182.065369 0.127 182.068954 0.424 182.07254 100.0 182.080338 0.61 182.082062 0.583 182.084839 0.241 182.087372 0.184 182.093048 0.084 194.072693 0.156 195.080368 1.444 196.088257 0.259 197.085266 0.293 197.087341 0.256 197.095901 52.597 197.106766 0.366 197.109695 0.141 197.118591 0.064 207.091568 0.335 239.143112 0.144 284.17691 0.089 284.200745 25.955 284.215729 0.083 284.219482 0.172 326.247498 19.809 END IONS BEGIN IONS TITLE=CCMSLIB00010132651 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132651 SCANS=2927 55.017586 1.492 60.080444 3.644 72.080368 15.146 91.05381 10.345 93.069489 2.568 95.048645 1.011 102.127251 1.527 105.069595 1.23 109.064323 0.851 115.053978 2.188 117.069534 7.256 119.085197 11.721 121.064461 23.563999 129.069855 1.155 132.056671 1.11 141.070023 1.004 147.080185 24.907 154.077148 1.381 169.101395 1.657 173.522064 0.904 173.524719 1.002 173.528381 0.848 178.077164 0.952 179.085403 3.455 182.072617 5.987 197.096024 19.535999 239.143112 0.728 284.201111 6.987 326.247498 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132652 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132652 SCANS=2928 55.017586 7.447 60.080482 6.331 72.080376 31.92 91.05381 51.625999 93.069527 12.813 95.048645 5.044 105.069595 6.137 109.064323 4.249 115.053909 10.922 117.069534 36.209999 119.085205 58.495998 121.064468 100.0 129.069763 5.765 132.056671 5.54 141.070023 5.011 147.080185 60.780998 154.077148 6.891 169.101364 8.27 173.522064 4.51 173.528885 4.025 178.077164 4.753 179.085342 17.245001 182.072647 29.881001 197.096039 58.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010132653 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132653 SCANS=2929 72.080307 1.676 102.127159 1.527 121.064316 1.093 147.079865 2.643 173.524719 1.002 284.200806 6.335 326.247467 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132654 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132654 SCANS=2930 60.080433 14.63 72.080368 60.808998 91.053818 20.802 93.069397 5.11 102.127357 5.495 115.054207 2.877 117.069542 22.039 119.085175 21.674 121.064461 94.608002 129.070007 3.212 147.080215 100.0 169.101486 2.773 173.527908 3.403 179.085648 3.657 182.072495 4.888 197.096008 78.434998 239.143112 2.922 284.201385 28.052 326.248779 9.412 END IONS BEGIN IONS TITLE=CCMSLIB00010132655 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132655 SCANS=2931 55.017574 5.701 60.080433 5.601 72.08036 28.879999 91.053795 54.226002 93.069496 13.931 105.06945 4.593 109.064087 4.62 115.053764 11.874 117.069527 30.988001 119.085197 55.143002 121.064453 100.0 129.069534 5.077 132.05661 6.023 147.0802 66.081001 154.077103 7.492 169.101334 8.107 178.076996 4.335 179.085403 18.167999 182.072739 32.311001 197.096069 60.264 END IONS BEGIN IONS TITLE=CCMSLIB00010132656 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132656 SCANS=2932 72.080238 1.676 102.127159 1.527 121.064316 1.093 147.079971 2.643 284.200714 6.335 326.247406 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132657 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132657 SCANS=2933 60.080399 14.63 72.080338 60.808998 91.05378 20.802 93.069389 5.11 102.127197 5.495 115.054207 2.877 117.069534 22.039 119.085083 21.674 121.064438 94.608002 129.070007 3.212 147.08017 100.0 173.527908 3.403 179.08577 3.657 182.072357 4.796 197.095963 78.434998 239.143112 2.922 284.201538 28.052 326.248627 9.412 END IONS BEGIN IONS TITLE=CCMSLIB00010132658 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132658 SCANS=2934 41.038479 2.02 43.01786 0.247 43.0541 0.562 45.519142 0.258 50.014973 0.846 51.022751 13.759 51.025951 0.456 52.030567 0.27 53.038376 1.501 55.017681 3.094 60.080463 1.96 61.006973 0.306 62.014824 0.978 63.022663 4.307 65.0383 35.087002 65.042274 0.794 65.044464 0.761 67.053963 0.536 69.03331 0.682 72.080414 8.103 74.014862 2.401 74.059776 0.135 75.022697 1.102 76.030472 1.535 77.038269 10.146 77.043228 0.152 77.046288 0.197 78.04612 4.639 79.049232 0.131 79.053955 1.864 83.998886 0.191 85.00705 0.505 86.014793 1.185 87.022652 0.838 89.038307 1.543 91.047661 0.161 91.053909 86.061996 91.060555 1.235 91.064125 1.443 91.067093 0.808 91.071213 0.398 93.069595 4.654 94.041275 0.148 95.048843 19.166 95.055527 0.34 95.059746 0.268 97.006973 0.344 98.014832 3.021 99.022705 1.397 100.030579 0.799 102.039185 0.132 102.046173 2.716 102.127335 0.423 103.053986 5.26 104.061821 5.485 105.044434 1.666 105.069611 0.628 107.048836 0.705 109.064629 1.276 110.014984 0.538 111.02272 0.927 113.038353 0.59 115.054008 20.995001 115.062393 0.322 115.072388 0.176 116.061829 0.941 117.069725 44.046001 117.077751 0.763 117.084778 0.303 117.089279 0.339 119.060303 0.807 119.065231 0.302 119.085403 50.647999 119.095291 0.163 119.105415 0.384 119.999374 1.083 121.007149 1.728 121.064552 20.941 121.072784 0.185 122.014984 7.276 123.012726 0.148 123.022797 2.913 124.030609 0.518 125.038277 0.715 126.046204 3.893 127.053986 1.687 128.061859 2.714 129.069717 1.072 131.049011 1.406 131.085251 0.238 132.056824 1.225 133.064713 0.167 135.022644 0.181 137.038361 0.448 139.054184 1.718 141.069763 4.683 145.064651 2.845 147.080307 20.587 147.091354 0.216 149.038467 0.541 149.709015 0.293 149.712173 0.399 149.716385 0.321 149.719604 0.237 149.722214 0.321 150.046387 6.21 151.054138 5.67 152.033401 0.227 152.061874 58.596001 152.073349 0.749 152.084122 0.454 152.090714 0.423 153.040695 0.207 153.069687 39.066002 153.081009 0.654 153.091751 0.321 153.098923 0.335 154.048187 0.312 154.055191 0.32 154.066757 0.825 154.077698 49.376999 154.089981 0.195 154.106979 0.292 155.048935 0.227 155.060242 1.505 155.085495 2.651 157.064804 0.15 161.038483 1.708 162.046371 2.317 163.054169 9.573 164.062119 3.084 165.069824 11.906 165.081711 0.22 166.077271 0.247 167.085632 1.484 168.056625 0.18 169.064728 3.906 169.101212 3.231 173.518372 0.187 173.520554 0.27 173.524353 0.28 173.529083 0.139 176.062134 0.681 177.07019 0.498 178.077835 8.342 179.060501 1.16 179.085632 7.807 181.027328 0.6 181.035095 0.383 181.045853 0.164 181.05162 1.245 181.064941 77.620003 181.09494 0.444 181.102386 0.575 181.113174 0.161 182.034729 0.637 182.042297 0.528 182.054184 0.152 182.072678 100.0 182.102219 0.553 182.110718 0.667 182.121704 0.322 194.072922 0.167 195.080566 1.563 196.088089 0.268 197.095963 54.217999 197.137665 0.37 207.091721 0.507 284.201355 2.3 326.247894 24.499001 326.341278 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010132659 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132659 SCANS=2935 41.038414 0.845 43.0541 1.005 55.017559 1.5 60.080456 4.172 72.080391 14.843 74.059776 0.55 77.038322 0.627 91.047646 0.552 91.053848 12.117 93.06955 3.362 95.048866 0.767 102.127335 1.726 105.069504 1.031 107.048927 0.798 109.064705 0.662 115.053986 2.67 117.069595 8.847 119.085243 14.27 121.064476 24.207001 129.069672 1.565 132.05687 1.119 141.069473 1.257 147.080231 25.259001 154.077545 1.244 169.101212 2.553 173.518372 0.764 173.520782 1.103 173.523575 0.807 178.077759 1.078 179.085526 3.92 182.072708 7.781 195.080795 0.705 197.096039 19.801001 284.201447 7.425 326.247894 100.0 326.341278 1.034 END IONS BEGIN IONS TITLE=CCMSLIB00010132660 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132660 SCANS=2936 41.038414 3.49 43.0541 4.151 55.017559 6.196 60.080448 6.913 72.080414 28.094 77.038322 2.59 91.047646 2.282 91.053848 50.054001 93.069527 13.89 95.048866 3.17 105.069504 4.257 107.048927 3.298 109.064705 2.735 115.053925 11.029 117.069603 36.544998 119.085258 58.950001 121.064476 100.0 129.069595 6.466 132.05687 4.625 141.069473 5.191 147.080246 63.654999 154.077545 5.139 169.101212 10.545 173.521194 4.557 178.077759 4.454 179.085464 16.191999 182.072662 32.144001 195.080795 2.911 197.096069 65.948997 END IONS BEGIN IONS TITLE=CCMSLIB00010132661 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132661 SCANS=2937 72.080399 1.399 102.127335 1.612 121.064293 0.727 147.080109 2.241 173.518372 0.764 173.523575 0.807 284.201172 5.645 326.247894 100.0 326.341278 1.034 END IONS BEGIN IONS TITLE=CCMSLIB00010132662 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132662 SCANS=2938 60.080456 16.516001 72.080383 58.764999 74.059776 2.176 91.053848 18.673 93.069641 4.059 102.127327 6.835 115.054306 2.148 117.069588 23.975 119.085228 26.695999 121.064484 93.091003 129.06987 2.493 147.080231 100.0 173.519958 2.244 179.08577 4.276 182.072845 7.498 197.096024 78.392998 284.20166 29.395 326.248657 10.125 END IONS BEGIN IONS TITLE=CCMSLIB00010132663 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132663 SCANS=2939 41.038414 3.49 43.0541 4.151 55.01754 6.196 60.080471 6.913 72.080406 28.094 77.038322 2.59 91.047646 2.282 91.053864 50.054001 93.069519 13.89 105.069504 4.257 107.048927 3.298 109.064728 2.735 115.053917 11.029 117.069595 36.544998 119.085266 58.950001 121.064476 100.0 129.069672 6.466 132.056992 4.625 141.069397 5.191 147.080261 63.654999 154.077515 5.139 169.101379 10.545 173.521194 4.557 178.077759 4.454 179.085602 16.191999 182.072647 32.144001 195.080795 2.911 197.096115 65.948997 END IONS BEGIN IONS TITLE=CCMSLIB00010132664 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132664 SCANS=2940 72.080345 1.399 102.127357 1.612 121.064293 0.727 147.080093 2.241 173.518372 0.764 284.201141 5.645 326.247833 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132665 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132665 SCANS=2941 60.080479 16.516001 72.080406 58.764999 91.053864 18.673 93.069565 4.059 102.127289 6.835 117.069595 23.975 119.085289 26.695999 121.064514 93.091003 147.080276 100.0 179.085922 4.276 182.0728 7.498 197.096054 78.392998 284.201813 29.395 326.248932 10.125 END IONS BEGIN IONS TITLE=CCMSLIB00010132666 PEPMASS=326.036 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=MCE-DRUG NAME=PF-06282999 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21) INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132666 SCANS=2942 51.022903 0.271 55.017811 7.331 56.013031 2.047 63.022789 0.416 65.038452 0.957 71.990112 0.271 72.983795 0.198 77.038399 1.298 78.046196 0.145 79.021072 0.333 82.02861 0.159 85.969414 0.282 89.038422 4.048 90.046249 0.583 91.054092 6.967 92.061928 0.374 95.049004 1.344 98.999435 1.504 102.046272 0.334 103.054092 2.023 105.03334 1.026 105.044472 0.256 107.072784 0.32 109.064713 0.221 112.007271 1.68 115.054085 0.488 116.049324 0.252 116.061935 0.627 120.056656 0.121 122.999466 0.285 124.007156 0.17 125.015099 15.672 125.017509 0.207 125.986435 0.297 127.030792 0.322 129.009842 0.223 130.064987 0.701 131.048965 0.409 131.072845 0.559 132.056854 0.7 137.015213 0.155 139.005524 0.243 139.030945 0.771 140.002243 0.81 141.009995 0.597 143.025803 0.4 144.044281 0.123 144.056778 0.262 149.015137 0.41 149.713425 0.128 149.715668 0.713 149.717972 0.397 150.994339 0.17 151.018173 0.698 152.002151 0.692 152.997635 0.128 153.021301 0.354 154.995834 0.53 155.016006 0.273 155.018082 0.711 155.02562 100.0 155.028687 1.673 155.032104 0.891 155.035156 0.275 155.048828 0.377 155.055664 0.682 158.059906 1.003 159.067764 3.303 163.005493 0.19 165.010071 1.379 166.017838 0.129 167.025589 0.15 168.021164 1.119 169.005005 1.999 172.039383 1.048 173.524033 0.371 173.526489 0.306 178.005478 0.154 178.989304 0.285 179.013229 1.004 179.025681 0.136 179.997131 0.233 180.021088 0.247 184.07579 0.723 186.054962 1.936 187.062759 1.303 188.070419 0.467 190.005295 0.263 194.036942 0.138 195.020538 0.273 203.027374 0.146 206.00029 3.286 207.008163 0.801 208.969727 0.21 218.050613 0.349 222.01886 0.309 222.021179 0.166 222.024963 0.162 222.031616 45.433998 236.964493 0.155 236.988174 0.115 246.045731 4.283 251.987656 0.674 253.018982 0.165 281.014587 7.97 309.009338 64.217003 309.091949 0.437 326.035522 1.658 326.664154 0.453 END IONS BEGIN IONS TITLE=CCMSLIB00010132667 PEPMASS=326.036 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=MCE-DRUG NAME=PF-06282999 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21) INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132667 SCANS=2943 55.017849 5.725 56.013084 0.477 79.021072 0.362 91.054161 2.95 103.054222 1.09 107.072784 0.348 116.061958 0.299 125.015228 4.893 130.065048 0.359 131.073044 0.277 132.056808 0.586 139.031143 0.751 140.002457 0.339 141.009995 0.392 143.026031 0.339 153.021469 0.311 154.995834 0.576 155.025696 100.0 155.048828 0.41 155.055664 0.741 158.060135 0.566 159.067856 2.31 165.010101 0.792 168.021317 1.216 169.00502 1.121 172.039841 0.624 173.52655 0.333 179.013504 0.45 184.07579 0.786 186.055008 0.591 187.062851 1.191 188.070251 0.343 195.020554 0.297 206.000473 1.26 207.008377 0.685 218.050476 0.379 222.031754 9.309 246.045792 1.411 251.987091 0.445 281.014557 8.539 309.009338 69.806999 309.091949 0.475 326.035522 1.802 326.664154 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010132668 PEPMASS=326.036 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=MCE-DRUG NAME=PF-06282999 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21) INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132668 SCANS=2944 55.017849 5.725 56.013084 0.477 91.054161 2.95 103.054222 1.09 107.072853 0.348 116.061958 0.299 125.015228 4.893 130.065048 0.359 131.073044 0.277 132.056808 0.586 139.031143 0.751 140.002457 0.339 141.009995 0.392 143.026031 0.339 153.021469 0.311 154.995834 0.576 155.025696 100.0 155.048828 0.41 155.055664 0.741 158.060135 0.566 159.067856 2.31 165.010101 0.792 168.021317 1.216 169.00502 1.121 172.039841 0.624 179.013504 0.45 184.07579 0.786 186.055008 0.591 187.062851 1.191 188.070251 0.343 195.020554 0.297 206.000473 1.26 207.008377 0.685 218.050476 0.379 222.03186 9.309 246.045776 1.411 251.987091 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010132669 PEPMASS=326.036 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=MCE-DRUG NAME=PF-06282999 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21) INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132669 SCANS=2945 222.031372 1.637 281.014648 4.3 309.00943 100.0 309.092255 0.68 326.035522 2.582 326.664154 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010132670 PEPMASS=326.036 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=MCE-DRUG NAME=PF-06282999 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21) INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132670 SCANS=2946 79.021072 0.632 107.072708 0.571 155.025894 1.251 173.52655 0.582 222.031631 8.562 246.045868 0.552 281.014526 14.939 309.009247 100.0 309.091614 0.73 END IONS BEGIN IONS TITLE=CCMSLIB00010132671 PEPMASS=392.147 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=MCE-DRUG NAME=ETC-159 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27) INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132671 SCANS=2947 43.570496 1.298 43.57296 1.144 46.021526 0.157 51.022907 2.431 52.018139 0.627 53.020607 0.181 53.03854 1.676 54.033752 1.655 55.029045 0.229 65.038498 0.196 77.038452 6.703 78.04628 0.458 79.028893 2.28 79.054108 2.771 81.044441 13.835 89.038475 0.223 91.054131 0.278 92.049507 0.153 93.044357 0.613 94.064812 0.869 95.049019 28.971001 95.052002 0.462 95.059898 0.327 102.046318 0.257 103.041504 1.375 103.0541 0.705 104.049332 1.544 105.044601 4.177 106.064995 2.999 108.055267 7.836 109.039307 8.817 111.055191 0.324 115.054123 1.127 116.04937 0.547 117.05719 0.902 118.052437 0.525 118.065086 0.237 120.055321 1.629 122.0709 2.576 124.050163 1.463 126.06601 0.346 127.049828 2.079 128.049347 1.235 128.061905 1.059 129.044571 0.302 129.057144 1.539 129.069733 0.353 130.064987 3.439 131.060211 0.173 132.055161 0.886 134.058304 0.527 136.050201 10.441 136.062653 0.296 138.065628 0.463 140.049377 2.794 142.052444 0.532 142.061035 0.635 142.064987 0.202 143.060303 0.257 144.0681 2.221 145.064651 0.23 145.075821 0.396 146.059891 0.305 147.055252 0.167 149.081863 5.614 149.704529 0.254 149.712433 0.385 149.715347 0.587 149.718231 0.514 149.720749 0.334 149.722504 0.301 149.728455 0.223 154.060806 1.23 155.06015 13.447 156.067993 1.81 156.080582 0.426 157.075836 6.519 164.0457 0.727 165.076614 0.324 167.060303 1.324 168.068176 0.807 171.080093 0.321 172.086792 34.787998 172.104111 0.31 173.521423 0.154 173.523605 0.545 173.526581 0.286 173.531616 0.304 179.056717 0.358 181.071808 0.484 182.056213 0.727 182.071304 0.629 183.079102 1.63 184.074417 0.285 184.077057 0.428 184.079147 0.257 184.086823 77.119003 184.096436 0.577 184.124985 0.434 185.070877 0.86 193.071823 53.310001 193.112656 0.379 198.065613 1.27 211.082489 44.234001 211.12944 0.307 212.034805 0.682 212.069901 0.555 212.072311 0.395 212.081833 100.0 212.091415 0.494 212.093811 0.679 212.129944 0.656 221.067017 10.403 392.028046 0.443 392.146393 64.113998 END IONS BEGIN IONS TITLE=CCMSLIB00010132672 PEPMASS=392.147 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=MCE-DRUG NAME=ETC-159 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27) INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132672 SCANS=2948 43.570496 1.298 43.57296 1.144 54.033596 1.087 77.03833 0.429 79.028725 2.28 81.044319 13.835 93.044357 0.613 94.064728 0.869 95.048729 1.408 95.059898 0.327 106.064774 0.691 108.055229 7.836 109.039261 8.817 111.055191 0.324 120.055305 1.629 122.070885 2.576 124.050163 1.463 126.06601 0.346 127.04982 2.079 130.064682 0.529 132.055161 0.886 134.058304 0.527 136.050171 10.441 136.062653 0.296 138.065628 0.463 140.049576 0.323 142.061035 0.635 144.067947 0.906 145.075821 0.396 149.081848 5.614 154.060806 1.23 155.059998 8.597 156.067596 0.285 157.075653 2.888 164.0457 0.727 165.076614 0.324 167.060318 0.523 171.080093 0.321 172.086761 34.787998 172.104111 0.31 173.522293 0.359 173.531616 0.304 179.056717 0.358 181.071808 0.484 182.056213 0.727 183.079086 0.661 184.086746 55.827 184.124985 0.434 185.070557 0.305 193.071823 53.310001 193.112656 0.379 198.065613 1.27 211.082489 44.234001 211.12944 0.307 212.034805 0.682 212.081863 100.0 212.129944 0.656 221.067032 10.403 392.028046 0.443 392.146393 64.113998 END IONS BEGIN IONS TITLE=CCMSLIB00010132673 PEPMASS=392.147 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=MCE-DRUG NAME=ETC-159 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27) INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132673 SCANS=2949 54.033596 1.946 77.03833 0.769 79.028725 4.084 81.044319 24.782 93.044357 1.097 94.064728 1.557 95.048729 2.522 95.059898 0.585 106.064774 1.238 108.055229 14.036 109.039261 15.793 111.055191 0.58 120.055305 2.917 122.070885 4.615 124.050163 2.62 126.06601 0.621 127.04982 3.724 130.064682 0.948 132.055161 1.588 134.058304 0.944 136.050171 18.702 136.062653 0.53 138.065628 0.83 140.049576 0.578 142.061035 1.137 144.067947 1.623 145.075821 0.709 149.081848 10.056 154.060806 2.203 155.059998 15.399 156.067596 0.511 157.075653 5.172 164.0457 1.302 165.076614 0.581 167.060318 0.937 171.080093 0.575 172.08667 62.313 173.531616 0.545 179.056717 0.641 181.071579 0.868 182.056213 1.301 183.079086 1.184 184.086731 100.0 184.124985 0.777 185.070557 0.546 193.071777 95.490997 193.112656 0.679 198.065613 2.274 211.082458 79.233002 211.12944 0.549 212.081726 22.774 221.066849 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010132674 PEPMASS=392.147 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=MCE-DRUG NAME=ETC-159 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27) INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132674 SCANS=2950 43.570469 2.024 43.572918 1.785 172.086899 4.724 193.073105 0.747 211.082764 3.073 212.034729 0.535 212.081818 73.265999 221.066971 6.754 392.028046 0.691 392.146393 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132675 PEPMASS=392.147 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=MCE-DRUG NAME=ETC-159 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27) INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132675 SCANS=2951 43.570541 0.824 43.573029 0.645 172.087128 7.659 172.104111 0.31 173.522293 0.359 181.072144 0.343 184.087631 0.8 193.072495 2.198 211.082657 5.269 212.034836 0.682 212.081909 100.0 212.129944 0.656 221.067078 10.403 392.146362 39.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010132676 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132676 SCANS=2952 47.129326 0.435 49.019241 1.023 49.022179 1.6 70.065109 0.814 80.049377 1.462 93.069778 0.524 95.0858 0.504 96.024185 0.367 105.069862 0.589 107.060013 0.53 110.096252 1.4 114.03466 0.635 119.060516 0.513 121.039749 1.509 121.075989 0.553 130.065216 2.635 131.060638 1.035 131.072861 0.541 132.068237 0.882 133.076065 0.999 135.055237 0.899 143.028946 0.667 144.081116 0.713 145.076065 5.02 146.083878 4.223 146.096512 0.54 147.055283 4.568 147.091522 0.912 149.70285 0.354 149.70845 0.592 149.711105 0.359 149.713562 1.246 149.715652 1.903 149.718231 0.617 149.720123 0.808 149.723999 0.228 149.727112 0.522 149.733536 0.311 151.035263 0.44 157.088486 1.178 158.03978 0.302 158.096313 0.71 159.054672 0.486 159.091766 1.56 160.112396 0.508 161.070679 0.697 163.035416 0.638 170.039917 0.328 170.096786 0.738 172.112305 3.749 173.071152 11.749 173.107529 1.95 173.120667 0.562 173.518478 0.819 173.521912 0.736 173.524612 0.919 173.526718 0.813 173.531891 0.525 181.025864 0.255 181.046204 0.791 183.091675 0.634 187.087677 0.617 187.123154 10.626 188.030563 0.379 188.050537 0.762 188.13092 3.982 189.038513 0.263 189.138748 4.059 190.046387 5.621 190.122986 0.671 191.04155 0.606 197.107315 2.575 206.041519 0.998 208.03714 28.933001 210.052689 100.0 210.099213 0.53 215.118134 32.497002 226.047638 66.311996 232.144791 10.441 254.042267 1.74 330.085693 0.714 356.099976 0.529 364.106018 1.34 396.168243 0.372 404.156525 0.782 406.152527 1.442 424.16275 20.947001 441.189392 67.871002 END IONS BEGIN IONS TITLE=CCMSLIB00010132677 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132677 SCANS=2953 49.019241 1.023 49.022179 1.6 70.065109 0.814 80.049377 1.462 93.069778 0.524 95.0858 0.504 105.069862 0.589 107.060013 0.53 110.096252 1.4 114.034561 0.607 119.060516 0.513 121.039749 1.509 121.075989 0.553 130.065216 2.635 131.060638 1.035 131.072861 0.541 132.068237 0.882 133.076065 0.999 135.055237 0.899 144.081116 0.713 145.076065 5.02 146.083878 4.223 146.096512 0.54 147.055283 4.568 147.091522 0.912 157.088486 1.178 158.096313 0.71 159.054672 0.486 159.091766 1.56 160.112396 0.508 161.070679 0.697 163.035568 0.638 170.096786 0.738 172.112305 3.749 173.071152 11.749 173.107529 1.95 173.120667 0.562 173.518478 0.819 173.52684 0.813 173.531891 0.525 181.046204 0.791 183.091675 0.634 187.087677 0.617 187.123154 10.626 188.050583 0.762 188.13092 3.982 189.138748 4.059 190.046417 5.621 190.122986 0.671 191.041733 0.606 197.107315 2.575 206.041763 0.998 208.037155 28.933001 210.052689 100.0 210.099213 0.53 215.118134 32.497002 226.047668 66.311996 232.144791 10.441 254.04248 1.74 330.085693 0.714 356.099976 0.529 364.106018 1.34 404.156036 0.659 406.152863 1.442 424.163055 15.744 441.189392 67.871002 END IONS BEGIN IONS TITLE=CCMSLIB00010132678 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132678 SCANS=2954 70.065109 0.814 80.049377 1.462 93.069778 0.524 95.0858 0.504 105.069862 0.589 107.060013 0.53 110.096252 1.4 114.034561 0.607 119.060516 0.513 121.039749 1.509 121.075989 0.553 130.065216 2.635 131.060638 1.035 131.072861 0.541 132.068237 0.882 133.076065 0.999 135.055237 0.899 144.081116 0.713 145.076065 5.02 146.083878 4.223 146.096512 0.54 147.055283 4.568 147.091522 0.912 157.088486 1.178 158.096313 0.71 159.054672 0.486 159.091766 1.56 160.112396 0.508 161.070679 0.697 163.035568 0.638 170.096786 0.738 172.112305 3.749 173.071152 11.749 173.107529 1.95 173.120667 0.562 173.518784 0.819 173.531891 0.525 181.046204 0.791 183.091675 0.634 187.087677 0.617 187.123154 10.626 188.050583 0.762 188.13092 3.982 189.138748 4.059 190.046417 5.621 190.122986 0.671 191.041733 0.606 197.107315 2.575 206.041763 0.998 208.037155 28.933001 210.052689 100.0 210.099213 0.53 215.118118 32.497002 226.047668 66.311996 232.144791 10.441 254.042587 1.74 330.085693 0.714 356.099976 0.529 364.106018 1.34 404.156036 0.659 406.15332 1.442 424.163086 1.026 END IONS BEGIN IONS TITLE=CCMSLIB00010132679 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132679 SCANS=2955 49.019241 1.507 49.022179 2.357 173.519135 1.2 406.153442 0.736 424.163055 23.197001 441.189453 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132680 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132680 SCANS=2956 49.022179 2.712 173.516983 1.562 173.52684 2.799 254.042252 2.704 406.151398 2.202 424.162964 50.041 441.18924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132681 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132681 SCANS=2957 173.51828 27.572001 210.052704 100.0 215.118286 30.768 226.047302 57.255001 424.1651 26.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010132682 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132682 SCANS=2958 70.065109 0.814 80.049377 1.462 93.069778 0.524 95.0858 0.504 105.069862 0.589 107.060013 0.53 110.096252 1.4 114.034561 0.607 119.060516 0.513 121.039749 1.509 121.075989 0.553 130.065216 2.635 131.060638 1.035 131.072861 0.541 132.068237 0.882 133.076065 0.999 135.055237 0.899 144.081116 0.713 145.076065 5.02 146.083878 4.223 146.096512 0.54 147.055283 4.568 147.091522 0.912 157.088486 1.178 158.096313 0.71 159.054672 0.486 159.091766 1.56 160.112396 0.508 161.070679 0.697 163.035568 0.638 170.096786 0.738 172.112305 3.749 173.071152 11.749 173.107529 1.95 173.120667 0.562 173.531891 0.525 181.046204 0.791 183.091675 0.634 187.087677 0.617 187.123154 10.626 188.050583 0.762 188.13092 3.982 189.138748 4.059 190.046417 5.621 190.122986 0.671 191.041733 0.606 197.107315 2.575 206.041763 0.998 208.037155 28.933001 210.052704 100.0 210.099213 0.53 215.118134 32.497002 226.047668 66.311996 232.144791 10.441 254.042587 1.74 330.085693 0.714 356.099976 0.529 364.106018 1.34 404.156036 0.659 406.15332 1.442 424.163086 1.026 END IONS BEGIN IONS TITLE=CCMSLIB00010132683 PEPMASS=441.19 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=MCE-DRUG NAME=PIM447 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 INCHIAUX=VRQXRVAKPDCRCI-ZNMIVQPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132683 SCANS=2959 49.022179 2.712 173.52684 2.799 254.042252 2.704 406.151398 2.202 424.162964 50.041 441.18924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132684 PEPMASS=521.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tezacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 INCHIAUX=MJUVRTYWUMPBTR-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132684 SCANS=2960 49.901882 1.753 49.904751 1.704 51.022896 4.694 53.038544 1.224 55.054241 1.95 57.033463 2.219 57.910946 0.673 70.065056 1.184 73.064766 1.263 77.038445 4.76 89.038414 0.641 91.054283 0.347 95.049026 15.412 102.046249 1.129 103.054108 98.174004 103.05748 1.484 103.059464 0.383 105.044579 2.414 109.044601 0.638 116.049431 0.614 118.065033 0.807 119.049141 0.338 120.080765 1.442 122.039948 0.923 131.049057 100.0 131.05162 1.309 131.054794 0.786 131.060181 0.738 133.044601 0.329 134.059906 0.531 135.047745 0.992 136.055481 0.635 140.049591 0.312 143.060303 0.653 146.039963 1.075 146.060043 1.795 147.047913 0.455 148.055649 3.811 149.050919 11.471 149.702209 0.302 149.706024 0.396 149.708725 0.585 149.711823 1.039 149.714249 1.893 149.717804 2.284 149.721802 0.711 149.726654 0.369 150.058685 1.62 151.066452 1.57 159.043732 0.781 161.050827 0.631 161.063492 0.66 162.058594 1.926 162.071457 0.975 163.066544 18.259001 164.05069 1.658 164.074326 0.553 165.08223 1.245 166.066162 0.45 169.075943 1.176 171.02533 1.734 172.055832 0.816 173.517578 0.878 173.521774 1.123 173.524719 1.472 173.526978 0.542 174.058731 0.541 174.07135 0.47 175.06662 4.065 176.074402 1.109 177.046021 0.573 177.082275 1.689 179.050354 0.621 179.060211 0.355 181.075974 0.689 182.0401 0.459 184.020554 0.581 185.004501 0.595 185.040878 0.939 186.058655 0.806 187.066528 1.294 188.049561 0.729 188.074432 0.55 189.046005 1.008 189.082245 3.474 195.045258 0.678 197.040833 70.553001 197.045288 0.798 197.051041 0.793 198.071793 0.386 199.05658 0.382 199.066635 1.379 200.074356 0.903 201.045853 3.29 201.082199 1.628 202.053879 0.47 202.102524 1.334 203.098083 1.175 205.077042 3.594 206.084885 0.899 207.093079 1.052 210.058716 0.666 211.066513 0.387 212.052155 0.753 213.045807 0.348 213.082169 0.43 215.061859 1.155 215.098099 1.322 216.069458 1.488 217.077301 6.777 217.11412 0.854 222.092636 1.623 223.087891 36.084999 224.095596 9.148 225.036072 1.109 225.082397 0.457 225.103363 1.271 226.047241 1.066 228.068878 0.33 229.077271 10.684 231.092911 1.287 235.066528 0.43 235.087143 0.851 237.082092 0.538 237.103531 4.159 242.085022 0.818 243.092819 6.622 250.11058 0.617 251.119171 0.876 255.092773 2.932 263.119202 1.23 273.103485 1.608 291.114105 11.771 339.093475 0.361 343.068451 0.389 345.048584 0.364 346.054688 0.748 347.099762 0.57 355.088501 0.35 358.055695 0.314 359.063263 3.454 360.071136 0.632 365.093445 0.3 367.08844 0.625 371.06311 0.319 372.070984 0.399 373.115326 0.341 375.095703 0.964 385.099823 0.481 387.094788 5.9 389.110809 1.474 401.111023 0.676 402.081696 0.456 403.125305 0.326 420.09314 2.862 421.136383 2.88 429.125214 0.863 431.121338 0.329 449.131561 78.528999 503.178528 9.797 521.189636 20.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010132685 PEPMASS=521.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tezacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 INCHIAUX=MJUVRTYWUMPBTR-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132685 SCANS=2961 49.901882 1.887 49.904751 1.835 55.054241 2.1 57.033459 2.389 57.910946 0.724 70.065056 1.274 73.064766 1.36 95.049286 0.845 103.054169 52.841999 118.065079 0.742 120.080765 1.552 131.049118 100.0 146.060074 1.932 148.05571 2.85 149.051056 6.972 150.058655 1.744 151.066437 1.69 159.043533 0.663 162.071716 0.727 163.066589 18.108 164.050781 1.784 165.08226 1.155 169.075943 1.088 171.025452 1.866 172.05629 0.693 173.517578 0.945 173.526459 1.48 175.066681 4.376 176.074387 1.107 177.082275 1.818 179.050385 0.668 185.004501 0.64 185.040894 1.011 187.066666 1.215 189.046265 0.771 189.082275 3.74 197.040863 75.953003 199.066681 0.865 201.046143 0.861 201.082306 1.752 202.102524 1.436 203.098175 1.265 205.077194 3.87 206.084869 0.968 207.09346 1.133 212.052322 0.81 215.062286 0.867 215.09816 1.423 216.069473 1.602 217.077438 7.008 217.11412 0.919 222.092712 1.747 223.087967 38.847 224.095673 6.92 225.036163 1.194 225.103317 0.786 226.047241 1.148 229.077576 10.104 231.093063 1.262 235.087204 0.916 237.103622 4.477 242.085419 0.646 243.092834 6.529 250.11026 0.665 251.119415 0.736 255.09285 1.975 263.11911 1.324 273.103729 1.633 291.114441 12.672 346.053955 0.805 359.06308 3.719 360.071136 0.68 367.088379 0.672 375.096649 1.038 387.094574 6.229 389.110809 1.305 420.093414 2.168 421.13623 2.609 429.125214 0.929 449.131531 84.540001 503.178528 10.547 521.189636 22.219999 END IONS BEGIN IONS TITLE=CCMSLIB00010132686 PEPMASS=521.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tezacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 INCHIAUX=MJUVRTYWUMPBTR-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132686 SCANS=2962 55.054241 2.1 57.033459 2.389 70.065056 1.274 73.064766 1.36 95.049286 0.845 103.054169 52.841999 118.065079 0.742 120.08091 1.552 131.049103 100.0 146.060074 1.932 148.05571 2.85 149.051056 6.972 150.058655 1.744 151.066437 1.69 159.043533 0.663 162.071716 0.727 163.066589 18.108 164.050781 1.784 165.08226 1.155 169.075943 1.088 171.025452 1.866 172.05629 0.693 173.526031 0.921 175.066681 4.376 176.074387 1.107 177.082275 1.818 179.050385 0.668 185.004501 0.64 185.040894 1.011 187.066666 1.215 189.046265 0.771 189.082275 3.74 197.040863 75.953003 199.066681 0.865 201.046143 0.861 201.082306 1.752 202.102524 1.436 203.098175 1.265 205.077194 3.87 206.084869 0.968 207.09346 1.133 212.052322 0.81 215.062286 0.867 215.09816 1.423 216.069473 1.602 217.077286 7.008 217.11412 0.919 222.092712 1.747 223.087936 38.847 224.095627 6.92 225.035706 0.663 225.103317 0.786 226.047241 1.148 229.077499 10.104 231.093063 1.262 235.087204 0.916 237.103622 4.477 242.085419 0.646 243.092804 6.529 250.11026 0.665 251.119415 0.736 255.092819 1.975 263.11911 1.324 273.103607 1.124 291.114288 1.725 346.053955 0.805 359.06308 3.719 360.071136 0.68 367.088379 0.672 387.094604 6.229 389.110626 1.305 420.093231 2.168 421.13623 2.609 END IONS BEGIN IONS TITLE=CCMSLIB00010132687 PEPMASS=521.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tezacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 INCHIAUX=MJUVRTYWUMPBTR-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132687 SCANS=2963 49.902004 2.232 49.904995 1.73 120.080956 1.668 131.049423 2.989 173.517578 1.118 197.040985 13.567 217.077927 2.599 223.088486 2.882 224.095749 4.062 225.036407 1.412 229.077988 2.118 243.093002 1.312 255.092941 0.994 273.10379 1.931 291.114441 14.989 375.096649 1.228 387.094482 1.832 389.111053 1.209 420.093842 1.167 429.125214 1.099 449.131409 100.0 503.178253 12.476 521.191833 1.471 END IONS BEGIN IONS TITLE=CCMSLIB00010132688 PEPMASS=521.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tezacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 INCHIAUX=MJUVRTYWUMPBTR-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132688 SCANS=2964 49.901608 1.281 49.904556 2.749 57.910946 1.085 120.080276 1.531 173.526718 2.217 197.039948 1.25 291.114655 1.192 449.131714 100.0 503.178894 11.211 521.189514 33.292 END IONS BEGIN IONS TITLE=CCMSLIB00010132689 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132689 SCANS=2965 41.038612 1.858 44.049484 14.701 53.038528 7.034 55.054184 3.647 56.049461 4.592 57.069828 28.962999 65.038429 0.96 67.054092 1.271 73.039497 3.911 79.054077 13.881 80.049294 2.112 81.069733 55.333 84.04425 17.972 84.080772 1.836 94.065018 20.285999 95.048996 1.643 95.07283 11.75 95.085449 8.846 96.080673 1.808 97.101044 4.762 98.014893 1.008 98.096291 12.597 99.080292 2.688 100.111923 8.863 101.070778 2.62 105.013405 0.99 107.02916 0.856 111.022797 0.837 112.111931 11.978 114.091232 9.059 114.127632 12.969 116.097549 1.632 116.106827 64.375 120.03688 1.608 122.01503 0.872 123.080322 1.159 133.044693 1.014 134.05249 2.438 138.010254 0.869 139.122986 0.762 140.106903 32.678001 142.12262 4.959 143.005783 13.203 146.014938 1.116 146.05249 3.864 148.055557 3.009 149.703186 1.639 149.708557 0.834 149.712006 2.511 149.714355 4.181 149.71666 4.527 149.720047 1.831 149.723907 2.104 149.727905 1.182 149.750229 0.851 150.046371 0.764 155.005646 3.301 155.117691 0.847 156.984924 1.848 156.995911 0.847 157.133331 2.484 161.06337 0.947 161.076004 0.848 162.071198 1.524 163.078903 0.773 166.005341 37.118 168.036835 0.886 168.068542 0.998 169.0215 1.308 171.024353 7.294 171.112518 3.249 173.522186 3.616 173.52475 3.776 173.526749 1.464 173.528885 3.249 173.533981 1.778 174.046509 1.908 175.041748 0.782 179.029205 2.665 181.02153 0.879 181.044724 1.274 182.016739 2.198 183.000961 3.295 185.038544 2.373 186.083954 1.044 190.005203 1.184 192.020859 4.397 192.037064 0.844 193.064682 1.27 194.052444 3.459 195.047714 1.01 196.032516 3.98 197.040359 4.732 198.047913 18.511999 198.185104 70.185997 199.041443 2.029 199.143661 4.521 200.02713 7.262 201.057114 5.311 202.064957 1.656 203.029068 5.219 203.036942 0.863 204.036896 3.762 205.044693 14.339 206.039978 3.401 207.060867 0.885 210.011703 2.941 218.059906 0.81 220.055588 0.785 221.063507 3.316 222.048126 1.947 222.071381 21.701 223.055862 0.884 230.029358 3.255 230.040436 1.438 231.04805 1.005 232.05571 27.084999 236.063904 3.388 237.033905 1.259 237.195663 3.692 238.07933 61.736 238.180252 5.033 248.083588 1.848 250.066177 21.488001 253.102631 25.593 253.190964 2.861 254.110428 20.141001 255.02449 1.525 255.206299 9.544 256.032288 7.624 257.04007 4.066 258.071411 1.137 259.079163 1.161 260.074371 0.845 264.998199 1.064 266.016602 3.267 267.024506 5.762 268.032227 3.799 272.003052 1.102 274.982605 1.589 284.027252 3.72 284.051117 0.838 285.035187 37.761002 292.00885 6.172 298.100494 5.693 301.993378 9.97 303.00116 4.822 308.004456 3.282 320.003601 100.0 320.035461 2.024 337.030365 2.916 345.034515 3.121 347.050232 3.801 363.045105 13.561 401.099854 1.875 403.113464 2.164 419.10788 19.444 544.193848 2.397 562.202698 64.491997 END IONS BEGIN IONS TITLE=CCMSLIB00010132690 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132690 SCANS=2966 44.049519 4.902 55.054214 1.959 56.049484 4.592 57.069839 17.375 73.039497 3.911 79.054062 4.43 81.069733 37.925999 84.04425 11.517 84.080772 1.836 95.085464 8.846 96.080673 1.808 97.101044 4.762 98.09626 4.504 99.080261 2.688 100.111931 7.955 101.070778 2.62 112.111931 11.978 114.091232 9.059 114.127632 12.969 116.097549 1.632 116.106796 64.375 140.106918 32.678001 142.122665 4.959 143.006165 1.97 157.133331 2.484 166.005356 37.118 171.024353 7.294 171.112518 3.249 173.522446 3.616 173.526428 3.755 173.529327 3.249 173.533981 1.778 182.016754 2.198 183.000961 3.295 192.020859 4.397 196.032608 3.98 197.040359 4.732 198.047943 18.511999 198.185028 30.063999 199.143646 4.521 200.02713 7.262 210.011703 2.941 237.195663 3.692 238.079254 45.785 238.180252 5.033 248.083588 1.848 253.102615 25.593 253.19104 1.531 254.110336 20.141001 255.206299 9.544 285.035278 15.528 292.008423 3.632 298.100494 5.693 308.004456 3.282 320.003571 100.0 320.035461 2.024 337.030365 2.916 345.034515 3.121 347.050232 3.801 363.045105 13.561 401.099854 1.875 403.113464 2.164 419.10788 19.444 544.193848 2.397 562.202698 64.491997 END IONS BEGIN IONS TITLE=CCMSLIB00010132691 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132691 SCANS=2967 44.049519 6.376 55.054214 2.548 56.049473 5.973 57.069836 22.601999 73.03949 4.824 79.054062 5.762 81.069748 49.335999 84.044235 14.982 84.080772 2.388 95.085457 11.507 96.080673 2.352 98.096375 5.339 99.08036 2.4 100.111977 8.93 101.070908 3.408 112.112 9.885 114.091255 6.221 114.127724 10.836 116.106888 20.74 140.106964 22.356001 142.122711 4.422 143.006165 2.563 166.005386 48.284 171.024353 9.488 173.52562 4.885 182.016754 2.859 183.000961 4.287 192.021011 5.719 196.032364 5.177 197.040207 6.155 198.048004 24.080999 198.185089 10.525 200.02713 9.446 238.07933 59.557999 253.102585 9.359 254.110336 11.825 285.035278 20.198999 292.008698 4.724 308.005157 2.765 320.003693 100.0 345.035248 3.63 END IONS BEGIN IONS TITLE=CCMSLIB00010132692 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132692 SCANS=2968 116.106491 7.018 173.527283 5.439 173.533981 2.757 255.206161 14.799 419.108826 6.598 544.195251 3.072 562.202698 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132693 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132693 SCANS=2969 56.049511 1.696 57.069851 6.309 73.039497 3.911 81.069717 23.099001 84.044281 4.655 95.085472 4.714 97.101044 4.762 98.096161 4.504 99.0802 2.688 100.111893 7.955 101.070641 2.514 112.111885 11.978 114.091225 9.059 114.127571 12.969 116.097549 1.632 116.106796 64.375 140.106888 32.678001 142.122635 4.959 157.133331 2.484 166.00528 17.237 171.024338 3.654 171.112518 3.249 173.522446 3.616 173.529327 3.249 182.016739 2.029 192.02066 3.136 196.033234 1.582 197.04071 2.033 198.047745 5.539 198.185013 30.063999 199.143646 4.521 200.027145 1.545 210.011703 2.941 237.195663 3.692 238.079041 15.337 238.180252 5.033 248.083588 1.848 253.102615 25.593 253.19104 1.531 254.110336 20.141001 255.206451 9.274 292.007904 2.037 298.100494 5.693 308.003998 3.282 320.003448 100.0 320.035461 2.024 337.030365 2.916 345.033844 3.121 347.050232 3.801 363.045105 13.561 401.099854 1.875 403.113464 2.164 419.107666 19.444 544.192688 2.397 END IONS BEGIN IONS TITLE=CCMSLIB00010132694 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132694 SCANS=2970 44.049519 6.376 55.054214 2.548 56.049473 5.973 57.069836 22.601999 73.03949 4.824 79.054062 5.762 81.069756 49.335999 84.044235 14.982 84.080772 2.388 95.085457 11.507 96.080673 2.352 98.096375 5.339 99.08036 2.4 100.111977 8.93 101.070908 3.408 112.112 9.885 114.091255 6.221 114.127724 10.836 116.106888 20.74 140.106964 22.356001 142.122711 4.422 143.006165 2.563 166.005371 48.284 171.024353 9.488 182.016754 2.859 183.000961 4.287 192.021011 5.719 196.032364 5.177 197.040207 6.155 198.048004 24.080999 198.185089 10.525 200.02713 9.446 238.079315 59.557999 253.102585 9.359 254.110336 11.825 285.035278 20.198999 292.008698 4.724 308.005157 2.765 320.003662 100.0 345.035248 3.63 END IONS BEGIN IONS TITLE=CCMSLIB00010132695 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132695 SCANS=2971 116.106491 7.018 173.527283 5.439 255.206161 14.799 419.108826 6.598 544.195251 3.072 562.202698 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132696 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAR405838 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 INCHIAUX=IDKAKZRYYDCJDU-HBMMIIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132696 SCANS=2972 56.049511 1.696 57.069851 6.309 73.039497 3.911 81.069717 23.099001 84.044281 4.655 95.085472 4.714 97.101044 4.762 98.096161 4.504 99.0802 2.688 100.111893 7.955 101.070641 2.514 112.111885 11.978 114.091225 9.059 114.127571 12.969 116.097549 1.632 116.106812 64.375 140.106857 32.678001 142.122635 4.959 157.133331 2.484 166.00528 17.237 171.024338 3.654 171.112518 3.249 173.522446 3.616 182.016739 2.029 192.02066 3.136 196.033234 1.582 197.04071 2.033 198.047745 5.539 198.185013 30.063999 199.143646 4.521 200.027145 1.545 210.011703 2.941 237.195663 3.692 238.079041 15.337 238.180252 5.033 248.083588 1.848 253.102615 25.593 253.19104 1.531 254.110336 20.141001 255.206451 9.274 292.007904 2.037 298.100494 5.693 308.003998 3.282 320.003387 100.0 320.035461 2.024 337.030365 2.916 345.033844 3.121 347.050232 3.801 363.045105 13.561 401.099854 1.875 403.113464 2.164 419.107666 19.444 544.192688 2.397 END IONS BEGIN IONS TITLE=CCMSLIB00010132697 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132697 SCANS=2973 46.018726 0.186 51.022911 0.41 54.033737 0.238 63.022827 0.501 65.03846 2.023 75.022804 0.234 77.038406 0.288 78.033745 0.224 79.017746 0.452 79.053955 0.673 87.022774 0.271 89.038414 0.915 91.0541 6.366 92.04937 0.574 94.064941 0.355 95.048935 0.65 102.046318 0.27 103.054039 0.705 106.064827 2.334 107.072662 12.624 110.059891 1.847 113.038414 0.701 114.046341 0.233 115.054108 19.422001 115.056252 0.306 116.049347 0.832 116.061935 0.378 117.057182 0.614 119.048988 0.208 124.075417 1.424 126.046219 0.217 127.054039 1.334 128.049332 0.446 128.061874 17.979 128.064301 0.22 129.069717 12.264 130.064957 0.692 131.048889 0.281 138.037048 4.928 139.054092 1.805 140.049332 1.555 140.052994 0.714 141.057175 1.414 141.069763 2.81 143.072952 0.184 145.064651 3.603 146.059814 0.229 149.700836 0.171 149.702927 0.176 149.706055 0.189 149.708633 0.318 149.711472 0.228 149.714325 1.764 149.717072 1.481 149.71933 0.937 149.721313 0.53 149.723495 0.204 149.727478 0.185 154.064941 2.572 155.060165 2.269 155.072784 1.24 156.04425 0.995 156.080612 11.036 157.064606 0.875 166.065094 1.28 167.072876 0.577 168.08078 0.291 169.05217 1.657 169.064697 0.209 169.088577 0.392 171.080429 0.176 173.520584 0.798 173.524063 0.939 173.526886 0.353 182.06015 0.453 183.067841 2.228 184.037369 0.611 184.063202 0.174 184.065964 0.592 184.075623 100.0 184.084991 0.58 184.087891 0.317 184.107056 0.995 184.112488 0.866 185.083481 1.167 194.071518 0.174 197.083023 0.509 212.095276 0.423 212.10701 96.748001 212.116547 0.321 212.118958 0.267 212.15387 0.629 213.114807 2.257 217.075928 0.186 218.063568 0.474 218.083694 0.276 219.091782 0.327 221.107254 0.27 222.115097 0.46 233.1073 0.656 249.102341 2.15 250.109985 1.352 251.11795 0.975 255.094437 0.177 264.068451 1.29 266.086853 0.303 282.082794 1.375 283.090088 3.548 293.164795 0.664 317.164551 0.347 337.153748 0.65 355.143921 1.357 356.151367 0.84 369.126801 0.761 370.134277 3.908 389.131897 2.797 399.207153 2.049 458.167633 0.508 462.218719 0.363 476.176025 3.472 494.189667 1.67 504.264862 0.382 548.253296 0.592 549.260498 0.402 581.234436 0.37 582.24176 7.389 638.303955 7.776 END IONS BEGIN IONS TITLE=CCMSLIB00010132698 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132698 SCANS=2974 79.053955 0.673 91.054245 0.431 95.048759 0.597 106.064796 2.334 107.072655 12.624 110.059822 0.488 115.054382 0.693 124.075409 1.424 129.06955 1.029 138.037033 4.928 140.052994 0.714 156.080627 2.688 173.519684 0.798 183.06778 0.877 184.037369 0.611 184.075577 100.0 184.107056 0.995 184.112488 0.866 185.083527 1.167 197.083023 0.509 212.106979 96.748001 212.15387 0.629 213.114792 2.257 218.063568 0.474 249.102448 2.15 250.110062 1.352 251.11795 0.975 264.068451 1.29 282.082794 1.375 283.090424 3.548 293.164795 0.664 317.164551 0.347 337.153656 0.65 355.143921 1.357 356.151367 0.84 369.126801 0.761 370.134277 3.908 389.131897 2.797 399.207153 2.049 458.167633 0.508 462.218719 0.363 476.176025 3.472 494.189667 1.67 504.264862 0.382 548.253296 0.592 549.260498 0.402 581.234436 0.37 582.24176 7.389 638.303955 7.776 END IONS BEGIN IONS TITLE=CCMSLIB00010132699 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132699 SCANS=2975 79.053955 0.673 91.054245 0.431 95.048759 0.597 106.064796 2.334 107.072647 12.624 110.059822 0.488 115.054382 0.693 124.075409 1.424 129.06955 1.029 138.037048 3.186 156.080627 2.688 183.06778 0.877 184.037369 0.611 184.075577 100.0 184.107056 0.995 184.112488 0.866 185.083527 1.167 197.083023 0.509 212.10701 83.121002 212.153961 0.553 213.114822 1.416 218.063568 0.474 249.102448 2.15 250.110062 1.352 251.11795 0.975 282.082794 1.375 283.090637 3.548 293.16452 0.524 355.143921 1.357 356.151367 0.84 END IONS BEGIN IONS TITLE=CCMSLIB00010132700 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132700 SCANS=2976 107.072685 3.107 124.075409 0.408 138.037018 5.093 140.052994 0.738 173.519714 0.825 184.075836 1.966 212.106934 100.0 212.153778 0.65 213.114761 2.333 264.068451 1.334 283.090118 2.518 293.165009 0.686 317.164551 0.359 337.153656 0.672 369.126801 0.787 370.134338 4.04 389.131897 2.891 399.206879 2.118 458.167633 0.525 462.218719 0.375 476.176178 3.588 494.189667 1.727 504.264862 0.395 548.253296 0.612 549.260498 0.415 581.234436 0.382 582.241516 6.192 638.303528 0.754 END IONS BEGIN IONS TITLE=CCMSLIB00010132701 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132701 SCANS=2977 138.037033 5.552 173.519653 4.32 212.10704 100.0 370.133911 3.239 399.20871 2.105 476.17569 8.913 582.241943 42.436001 638.304016 44.659 END IONS BEGIN IONS TITLE=CCMSLIB00010132702 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132702 SCANS=2978 41.026047 0.064 42.033863 0.106 42.521069 0.043 42.772999 0.276 44.049496 0.086 50.01511 0.05 51.022923 0.367 53.03857 0.073 56.010952 0.027 56.013069 15.62 56.015137 0.059 56.049454 5.314 57.028252 0.08 63.022877 0.196 65.038513 0.371 66.033737 0.033 66.046356 0.046 67.054131 0.054 70.028671 0.321 74.015053 0.054 75.022842 1.267 76.018112 0.026 76.030663 0.342 77.038475 1.101 78.04631 0.107 79.054146 0.071 80.049385 0.033 82.065041 0.174 87.022827 0.044 87.055176 0.342 88.030685 0.044 88.039169 0.036 89.038467 1.904 90.033707 0.046 90.04631 0.859 91.054123 1.534 92.049355 0.094 93.057167 0.061 94.065071 0.044 95.049042 1.178 97.088463 0.04 98.071182 0.04 99.02282 0.05 99.049004 0.023 99.053047 0.069 99.055176 16.290001 99.05825 0.208 99.062035 0.046 100.018005 0.06 100.063004 0.087 101.038498 0.331 101.070793 0.074 102.033752 0.04 102.046295 0.673 103.041481 0.043 103.054085 0.22 104.049347 0.286 105.044601 0.188 105.069733 0.043 108.080696 0.04 110.059845 0.029 113.038452 0.177 113.070831 0.081 114.033745 0.082 114.046265 0.114 115.04155 0.058 115.054123 5.311 115.056267 0.042 115.058861 0.051 116.04937 1.23 116.061951 0.783 117.057198 1.329 117.069748 0.09 118.065002 0.571 119.049049 0.47 119.060272 0.095 119.072876 0.069 120.04422 0.105 125.070755 0.062 126.033752 0.07 126.046265 0.073 127.041557 0.053 127.054085 0.244 128.049362 1.491 128.061935 2.164 128.064758 0.027 129.044617 0.534 129.057175 0.266 129.069763 3.405 129.075439 0.025 130.039825 0.129 130.065002 0.323 131.072861 0.235 131.085403 0.058 132.056824 0.033 132.080688 0.219 133.064926 0.027 134.059891 0.076 137.070847 0.076 139.054138 0.187 140.049377 0.682 140.062042 0.03 141.044571 0.112 141.057205 0.328 141.069778 0.113 142.05246 0.107 142.065048 2.891 142.067368 0.036 142.07756 0.356 143.060318 0.409 143.066223 0.106 143.069626 0.026 143.072861 13.529 143.079437 0.079 143.085403 0.041 144.044327 0.053 144.068146 1.039 144.076553 0.035 144.080673 0.522 145.064697 0.083 145.075851 0.07 146.059921 0.56 147.06781 0.432 149.692657 0.023 149.69931 0.032 149.705963 0.046 149.711731 0.023 149.71344 0.094 149.715881 0.115 149.718948 0.071 149.721268 0.024 149.726395 0.052 149.733368 0.023 151.086472 0.152 152.049591 0.037 152.094238 0.083 153.044632 0.625 153.102097 0.647 154.039841 0.124 154.052475 0.087 154.065002 0.196 155.060226 0.369 155.072739 0.034 155.085266 0.03 156.0681 0.188 156.080627 0.396 157.075974 0.276 157.088486 1.328 157.101013 0.218 158.083801 0.555 158.096313 4.697 158.103897 0.028 159.083786 0.055 159.091599 8.594 159.099304 0.067 160.075562 0.066 161.070618 0.031 166.05249 0.041 166.065079 0.246 167.060379 0.357 167.072906 0.244 168.068207 1.364 168.080765 0.343 169.067429 0.052 169.076019 7.388 169.084412 0.047 169.097107 0.042 170.060074 0.056 170.075241 0.116 170.083832 18.198 170.092407 0.129 170.094833 0.039 170.935806 0.027 171.051102 0.027 171.055298 0.236 171.059509 0.038 171.065964 0.059 171.070694 0.033 171.072845 0.058 171.077972 0.064 171.080444 0.223 171.083099 0.664 171.08493 0.071 171.091614 100.0 171.100204 0.638 171.102844 0.245 171.105179 0.158 171.107697 0.116 171.10968 0.028 171.114853 0.067 171.119583 0.047 171.125854 0.027 171.134308 0.032 172.09549 0.083 172.099503 1.891 172.111954 0.073 173.518845 0.073 173.52179 0.076 173.524582 0.085 173.527054 0.078 173.530136 0.079 175.062836 0.229 179.060394 0.051 181.07605 0.122 182.083817 0.217 183.091629 2.445 183.096481 0.029 184.062943 0.045 184.099487 1.353 185.070953 1.347 185.09761 0.06 185.099625 0.088 185.107285 11.828 185.117096 0.093 200.11824 0.132 227.10553 0.028 228.092331 0.051 228.096008 0.105 228.099945 0.224 228.102585 0.151 228.113251 35.849998 228.12384 0.155 228.126724 0.198 228.134415 0.031 228.137634 0.024 229.116577 0.032 243.130188 0.026 243.134323 0.069 243.137726 0.024 243.149139 10.737 243.163589 0.075 246.102585 0.033 261.15979 1.741 419.244385 1.319 END IONS BEGIN IONS TITLE=CCMSLIB00010132703 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132703 SCANS=2979 56.049675 0.96 87.055382 0.932 91.05394 1.019 99.055107 28.829 99.062859 0.889 129.069763 2.014 157.101028 0.909 159.091644 16.038 171.091797 10.836 172.099731 2.097 173.518845 1.413 173.521011 1.473 173.527588 1.522 173.530136 1.533 185.107559 2.668 228.113434 100.0 243.149765 4.155 261.160034 10.944 419.244385 25.605 END IONS BEGIN IONS TITLE=CCMSLIB00010132704 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132704 SCANS=2980 56.049675 1.1 87.055382 1.068 91.05394 1.168 99.055145 33.037998 99.062859 1.019 129.069763 2.307 157.101028 1.041 159.09169 18.379 171.091797 12.418 172.099731 2.403 173.518768 1.619 185.107559 3.057 228.113434 100.0 243.14978 4.392 261.160126 4.698 END IONS BEGIN IONS TITLE=CCMSLIB00010132705 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132705 SCANS=2981 173.521011 5.752 173.530136 5.988 228.1129 46.452999 419.244232 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132706 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132706 SCANS=2982 99.054939 5.853 159.091599 15.773 173.518936 1.274 173.527588 1.522 228.11348 100.0 243.149734 4.155 261.160034 10.944 419.248077 1.089 END IONS BEGIN IONS TITLE=CCMSLIB00010132707 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132707 SCANS=2983 99.054955 34.242001 129.069733 2.546 159.091614 19.356001 171.091736 15.617 172.099594 2.804 173.519241 2.516 185.107544 2.812 228.113541 100.0 243.149963 3.622 261.160522 4.829 END IONS BEGIN IONS TITLE=CCMSLIB00010132708 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132708 SCANS=2984 173.521011 5.752 228.112808 46.452999 419.244202 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132709 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132709 SCANS=2985 99.05484 6.089 159.091568 12.922 173.518936 1.693 228.113419 100.0 243.149628 3.295 261.159821 12.049 419.248077 1.447 END IONS BEGIN IONS TITLE=CCMSLIB00010132710 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132710 SCANS=2986 48.983994 0.103 51.022934 0.097 56.049492 0.127 57.013496 9.973 59.029148 0.579 61.007252 0.293 62.015076 1.249 63.022903 1.208 66.974487 2.016 72.983902 2.378 74.015015 0.133 75.022881 0.202 77.038498 0.087 81.013451 4.26 81.015511 0.053 82.021278 0.476 83.029106 9.634 83.031349 0.129 84.036926 0.179 86.014992 0.122 87.022873 0.382 88.030701 0.464 89.038521 0.634 90.974464 0.786 92.990158 0.47 95.049065 0.097 96.983917 0.752 97.044701 0.566 98.096252 0.667 98.999565 0.107 107.023552 0.048 107.029099 26.164 107.033226 0.261 107.035789 0.08 108.032547 0.058 108.036919 12.574 108.040848 0.147 116.990112 5.57 116.992203 0.086 122.999535 0.768 140.02681 0.065 142.979141 0.57 142.984573 0.382 142.991653 0.194 142.99913 0.576 143.005661 100.0 143.008118 1.585 143.012375 0.642 143.015457 1.953 143.017685 0.497 143.025864 0.845 143.03183 0.743 143.039703 0.315 143.046967 0.169 144.009338 0.052 149.713409 0.066 149.716431 0.131 173.521317 0.167 173.526566 0.174 173.529221 0.138 173.532349 0.102 423.068604 5.035 END IONS BEGIN IONS TITLE=CCMSLIB00010132711 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132711 SCANS=2987 83.028999 0.248 97.044487 0.156 98.096161 0.667 107.02903 1.47 108.036789 0.56 116.990036 0.401 142.979141 0.57 142.984573 0.382 142.991272 0.194 143.005585 100.0 143.015457 1.953 143.017685 0.497 143.025864 0.845 143.03183 0.743 143.039703 0.315 143.046967 0.169 173.521317 0.167 173.526566 0.174 173.529221 0.138 173.532349 0.102 423.068604 5.035 END IONS BEGIN IONS TITLE=CCMSLIB00010132712 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132712 SCANS=2988 143.005676 100.0 143.015686 1.902 173.528946 0.855 END IONS BEGIN IONS TITLE=CCMSLIB00010132713 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132713 SCANS=2989 83.028999 0.248 97.044487 0.156 98.096245 0.667 107.02903 1.47 108.036789 0.56 116.990036 0.401 142.979202 0.57 142.984573 0.382 143.005692 100.0 143.015457 1.953 143.026108 0.694 143.03212 0.743 143.039917 0.315 143.047058 0.169 173.521317 0.167 173.529602 0.099 END IONS BEGIN IONS TITLE=CCMSLIB00010132714 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132714 SCANS=2990 98.095932 0.662 142.991272 0.354 143.005295 100.0 143.017685 0.908 143.025589 1.542 143.031174 0.891 143.039398 0.413 173.526566 0.319 423.068298 9.191 END IONS BEGIN IONS TITLE=CCMSLIB00010132715 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132715 SCANS=2991 98.096214 0.73 142.979034 0.545 142.984573 0.376 143.00563 100.0 143.015411 1.833 143.026016 0.643 143.032028 0.77 143.039688 0.339 143.04686 0.179 173.532349 0.142 423.06955 2.132 END IONS BEGIN IONS TITLE=CCMSLIB00010132716 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132716 SCANS=2992 83.028999 0.248 97.044487 0.156 98.096245 0.667 107.02903 1.47 108.036789 0.56 116.990051 0.401 142.979202 0.57 142.984573 0.382 143.005692 100.0 143.015396 1.953 143.026108 0.694 143.032074 0.743 143.039917 0.315 143.047058 0.169 173.521317 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010132717 PEPMASS=423.068 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=MCE-DRUG NAME=875787-07-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132717 SCANS=2993 98.096214 0.73 142.979034 0.545 142.984573 0.376 143.00563 100.0 143.015366 1.833 143.026016 0.643 143.032028 0.77 143.039688 0.339 143.04686 0.179 173.532349 0.142 423.069702 2.132 END IONS BEGIN IONS TITLE=CCMSLIB00010132718 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132718 SCANS=2994 42.033886 0.34 43.017967 0.423 43.229088 0.37 44.013134 15.963 44.979359 1.571 50.015083 0.199 51.004066 0.278 51.022911 1.235 53.512085 0.189 54.03381 0.276 57.013466 0.47 59.990211 0.239 63.022861 0.685 68.013054 0.723 68.97924 1.092 68.994614 0.527 70.994858 0.202 75.003998 0.711 75.022835 3.875 77.019646 0.281 78.03373 1.605 80.049362 0.807 81.013405 0.719 81.033394 0.222 81.987038 0.21 83.028992 0.145 85.007126 0.143 89.038544 0.356 90.033699 1.472 90.046349 1.424 91.054108 0.347 94.994873 1.833 96.002747 0.295 96.044304 0.48 97.010521 0.209 99.003967 0.5 101.019638 2.163 101.038475 0.709 102.033722 0.257 102.04631 3.857 105.01342 0.273 105.044609 4.958 106.994904 0.512 107.029015 0.166 108.002724 0.811 108.04422 0.565 109.044762 6.305 112.021431 0.345 113.005386 0.362 113.039597 0.496 116.036697 0.297 116.049423 1.002 117.044579 0.688 117.057236 11.039 119.029144 0.318 119.049019 0.909 120.036888 0.231 120.044304 0.176 122.005745 10.01 123.013496 0.144 123.03521 0.366 125.005424 0.34 125.01963 1.774 126.033783 0.29 129.044647 0.722 130.039825 0.192 131.029053 1.419 134.005753 2.178 134.04744 0.202 134.060104 0.188 137.039703 0.289 139.035324 2.903 140.01651 1.116 143.030319 0.178 143.047623 0.277 144.044388 0.239 145.025894 8.746 146.039917 0.523 147.035263 1.215 149.016708 6.815 149.019684 0.218 149.708298 0.19 149.71257 0.494 149.714294 0.334 149.716049 1.088 149.719238 0.297 149.720993 0.201 149.72435 0.211 149.728195 0.161 150.00061 0.166 150.024567 0.98 150.027405 0.481 151.035294 21.455 151.042572 0.158 152.030533 0.729 154.039871 0.587 159.04158 7.675 163.032379 0.664 163.036499 0.389 164.016647 0.649 164.050644 0.702 166.019226 0.612 166.046326 4.926 167.027359 9.071 169.02597 0.302 169.046005 1.759 171.032959 0.219 171.041626 28.971001 172.036865 17.066 172.04007 0.294 173.020905 2.987 173.032166 0.809 173.516235 0.376 173.518921 0.406 173.522491 0.476 173.52507 0.55 173.528351 0.415 173.531876 0.328 176.024261 0.255 176.02774 25.599001 176.046005 0.334 177.011719 0.185 177.023102 0.607 185.044891 0.254 186.05249 2.296 190.047424 1.654 191.027374 0.673 192.022797 2.201 197.020828 0.611 212.068115 0.361 213.063843 0.392 214.03212 0.228 214.03537 0.767 214.037903 0.6 214.047562 100.0 214.057373 0.367 214.059601 0.581 214.063141 0.188 214.066467 0.143 215.07933 0.194 218.038376 0.564 241.058914 0.493 329.076996 0.605 362.056641 0.487 389.067902 16.079 431.079437 15.974 END IONS BEGIN IONS TITLE=CCMSLIB00010132719 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132719 SCANS=2995 43.017967 0.757 43.228592 0.661 44.013134 2.322 112.021431 0.617 122.005821 3.907 140.016556 1.997 149.016739 9.032 150.024597 1.753 151.035461 2.069 159.041702 0.83 163.032379 1.189 164.016647 1.162 166.019135 1.094 166.046478 0.704 167.027435 16.226999 171.041718 18.726 172.037064 7.771 173.020828 1.594 173.516235 0.672 173.518921 0.727 173.522293 0.852 173.525223 0.984 173.528351 0.743 173.531876 0.586 176.027802 44.004002 176.046005 0.597 177.023346 1.087 186.052353 1.47 191.027374 1.205 192.022797 3.938 213.064133 0.702 214.047607 100.0 218.038376 1.009 241.058914 0.882 329.076996 1.083 362.056641 0.87 389.068207 28.763 431.079437 28.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010132720 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132720 SCANS=2996 173.525223 10.663 214.046936 16.273001 389.067993 100.0 431.07901 16.353001 END IONS BEGIN IONS TITLE=CCMSLIB00010132721 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132721 SCANS=2997 43.017967 0.757 44.013134 2.322 112.021431 0.617 122.005821 3.907 140.016556 1.997 149.016754 9.032 150.024597 1.753 151.035461 2.069 159.041702 0.83 163.032379 1.189 164.016647 1.162 166.019135 1.094 166.046478 0.704 167.027466 16.226999 171.041702 18.726 172.037048 7.771 173.020828 1.594 173.518921 0.727 173.531876 0.586 176.027832 44.004002 176.046005 0.597 177.023346 1.087 186.052353 1.47 191.027374 1.205 192.022812 3.938 213.064133 0.702 214.047638 100.0 218.038559 1.009 241.058914 0.882 329.076996 1.083 362.055908 0.634 389.068665 3.255 END IONS BEGIN IONS TITLE=CCMSLIB00010132722 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132722 SCANS=2998 173.516235 2.353 173.52272 2.982 173.528351 2.599 214.04808 1.931 389.069061 42.175999 431.079468 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132723 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132723 SCANS=2999 43.228592 0.783 149.016693 3.936 167.027344 4.596 171.041763 2.539 172.037155 0.873 173.52182 0.903 176.027771 22.777 192.022781 2.051 214.047562 100.0 218.038116 0.818 362.057159 1.031 389.067902 34.077999 END IONS BEGIN IONS TITLE=CCMSLIB00010132724 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132724 SCANS=3000 43.017967 0.757 44.013161 2.322 112.021431 0.617 122.005852 3.907 140.016556 1.997 149.016769 9.032 150.024597 1.753 151.035461 2.069 159.041702 0.83 163.032379 1.189 164.016647 1.162 166.019135 1.094 166.046478 0.704 167.027451 16.226999 171.041718 18.726 172.037033 7.771 173.020828 1.594 176.027817 44.004002 176.046005 0.597 177.023346 1.087 186.052353 1.47 191.027374 1.205 192.022705 3.938 213.064133 0.702 214.047592 100.0 218.038559 1.009 241.058914 0.882 329.076996 1.083 362.055908 0.634 389.068176 3.255 END IONS BEGIN IONS TITLE=CCMSLIB00010132725 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132725 SCANS=3001 173.516235 2.353 214.04808 1.931 389.069122 42.175999 431.079498 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132726 PEPMASS=431.078 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=MCE-DRUG NAME=AMG-517 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132726 SCANS=3002 43.228592 0.783 149.016693 3.936 167.027344 4.596 171.041763 2.539 172.037155 0.873 176.027771 22.777 192.022781 2.051 214.047562 100.0 218.038116 0.818 362.057159 1.031 389.067902 34.077999 END IONS BEGIN IONS TITLE=CCMSLIB00010132727 PEPMASS=539.171 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=MCE-DRUG NAME=Fluticasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=XTULMSXFIHGYFS-VLSRWLAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132727 SCANS=3003 41.038651 3.638 55.054256 3.775 67.054184 12.2 79.054131 6.007 81.069817 3.33 91.054131 14.701 93.069725 10.105 95.012589 47.617001 95.04879 5.046 95.085564 4.458 103.054214 2.993 105.069725 9.939 107.085403 32.992001 109.044724 6.579 109.101082 37.271999 113.023094 8.33 113.076088 2.11 115.054184 4.826 117.069633 4.807 119.085411 7.951 121.064682 69.025002 123.060402 9.544 128.06192 14.399 129.069794 14.476 131.085358 11.527 133.044724 10.929 133.064713 6.216 134.052475 7.737 135.080383 15.01 135.116837 3.248 139.055359 11.318 141.069916 3.426 143.085495 4.125 145.064743 14.468 149.076111 5.644 149.713486 4.292 149.716278 11.892 149.718765 3.497 149.721436 1.886 150.046463 2.783 151.055389 2.668 151.091843 9.613 155.086563 14.689 157.06485 2.093 158.072586 2.85 159.063416 4.879 159.080444 20.055 161.059631 2.917 162.047485 9.957 165.069763 2.274 169.064789 5.739 171.080582 31.92 173.059692 3.312 173.096222 8.384 173.516785 5.931 173.519531 7.444 173.522354 7.426 173.525146 8.896 173.527893 7.172 176.062286 3.617 177.071075 17.039 178.077957 5.221 179.050339 35.387001 179.086884 31.0 185.059814 15.139 185.096756 6.227 187.054047 3.481 189.06987 11.84 193.101364 1.979 194.072662 2.172 195.080185 4.536 198.046402 3.144 199.05397 1.944 200.062088 13.32 201.069977 6.831 201.074554 6.365 202.077805 30.014999 204.093628 2.767 205.066055 59.907001 205.101639 3.518 206.072876 2.093 208.088486 2.802 209.096481 7.461 213.070053 12.294 214.077667 2.724 215.085739 24.525 217.101669 8.113 221.096283 4.147 222.104218 6.099 223.054184 2.126 223.112289 8.92 224.06221 5.23 225.069885 3.105 232.124954 5.276 234.104111 2.011 235.111893 3.612 236.119751 4.94 237.091232 2.488 241.101501 1.886 242.109116 4.509 245.096451 14.342 247.148682 7.915 249.091385 1.967 249.127518 5.867 250.135574 6.057 251.143311 9.791 257.132751 6.339 260.120056 22.278 261.127991 10.202 263.106598 4.193 265.158905 30.250999 275.143555 32.051998 278.130493 2.992 285.163483 3.828 293.154022 91.642998 295.150146 24.606001 303.138672 5.277 313.160248 100.0 331.15271 3.997 333.166534 12.661 359.1474 7.127 359.151062 5.238 361.143463 5.242 END IONS BEGIN IONS TITLE=CCMSLIB00010132728 PEPMASS=539.171 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=MCE-DRUG NAME=Fluticasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=XTULMSXFIHGYFS-VLSRWLAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132728 SCANS=3004 79.054085 6.007 91.054062 14.701 93.069641 10.105 95.012589 47.617001 95.04879 5.046 95.085564 4.458 105.069633 9.939 107.085373 32.992001 109.101013 37.271999 113.023094 8.33 117.069504 4.807 119.085388 7.951 121.064674 69.025002 129.069794 6.209 131.085358 11.527 133.064697 6.216 135.080414 15.01 139.055359 11.318 145.064804 14.468 151.091843 9.613 155.086563 14.689 159.063416 4.879 159.08049 20.055 169.064789 5.739 171.080688 31.92 173.096252 8.384 173.516785 5.931 173.519119 7.444 173.527969 7.172 177.07103 10.179 179.050186 5.329 179.08696 31.0 185.059967 14.493 185.097 6.227 195.080185 4.536 201.074554 6.365 205.066162 50.466999 209.096664 7.461 217.102356 4.642 222.10434 6.099 223.112411 8.92 232.125183 5.276 236.119476 4.94 242.1091 4.509 245.09671 14.342 247.149017 7.915 250.135803 6.057 251.1436 8.761 257.132843 6.339 260.120331 22.278 261.127991 10.202 265.159058 30.250999 275.143646 32.051998 285.163483 3.828 293.154175 91.642998 295.150146 24.606001 303.138672 5.277 313.160248 100.0 331.15271 3.997 333.166534 12.661 359.1474 7.127 359.151062 5.238 361.143463 5.242 END IONS BEGIN IONS TITLE=CCMSLIB00010132729 PEPMASS=539.171 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=MCE-DRUG NAME=Fluticasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=XTULMSXFIHGYFS-VLSRWLAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132729 SCANS=3005 79.054085 8.703 91.054062 21.298 93.069641 14.639 95.012558 68.985001 95.04879 7.311 95.085548 6.458 105.069633 14.4 107.085365 47.797001 109.100899 11.686 113.022743 7.184 117.069504 6.964 119.085388 11.519 121.064667 100.0 129.069794 8.996 131.085358 16.700001 133.06485 9.005 135.080521 21.746 139.055359 16.396999 145.064804 20.959999 151.091843 13.927 159.08049 29.055 169.064789 8.315 171.080551 46.243999 173.096252 12.146 173.516785 8.592 177.07103 14.747 179.050186 7.72 179.086929 44.910999 185.060135 20.997 185.097 9.022 195.080185 6.571 205.066086 28.405001 209.096664 10.809 217.102356 6.725 222.10434 8.835 223.112411 12.923 232.125183 7.644 236.119476 7.157 242.1091 6.532 245.09671 20.778 247.149017 11.467 250.135803 8.775 257.132843 9.184 260.120331 32.276001 261.127991 14.781 265.159241 11.911 275.14389 24.558001 END IONS BEGIN IONS TITLE=CCMSLIB00010132730 PEPMASS=539.171 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=MCE-DRUG NAME=Fluticasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=XTULMSXFIHGYFS-VLSRWLAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132730 SCANS=3006 95.012833 9.152 107.085373 6.26 109.101021 26.896999 113.023201 6.1 121.064713 7.513 133.064499 5.207 135.080139 4.91 155.086578 10.465 173.519119 7.444 179.087067 7.74 185.059769 10.72 201.074478 6.365 205.065918 31.225 251.143295 7.443 265.1586 21.643999 275.14325 21.375999 293.153839 91.642998 295.149719 16.219 313.15976 100.0 331.15271 3.997 333.165619 12.661 359.1474 7.127 361.143585 5.242 END IONS BEGIN IONS TITLE=CCMSLIB00010132731 PEPMASS=539.171 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=MCE-DRUG NAME=Fluticasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=XTULMSXFIHGYFS-VLSRWLAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132731 SCANS=3007 95.01252 15.155 95.085579 4.797 107.085388 11.626 109.101028 43.68 113.023224 9.762 121.06469 18.122 135.080368 7.946 155.086563 17.215 159.063416 5.718 171.081253 8.7 173.527969 8.405 179.086975 10.942 185.059921 9.986 201.074631 6.069 205.06633 59.144001 251.14386 10.268 265.159363 35.452 275.143799 37.563 285.163483 4.487 293.154541 100.0 295.150452 28.837 303.138672 6.184 313.160858 88.778999 333.167694 11.65 359.151062 6.138 361.14328 4.813 END IONS BEGIN IONS TITLE=CCMSLIB00010132732 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132732 SCANS=3008 41.038654 1.274 42.033886 0.101 43.531986 0.251 44.049541 3.209 45.057346 0.173 46.065231 0.075 50.015141 0.367 51.011375 0.122 51.022972 2.827 53.03862 0.416 54.010056 0.066 54.033825 0.109 55.054272 0.078 56.0495 0.108 58.065014 1.099 59.060371 0.178 60.068211 0.203 62.015106 0.378 63.022923 2.901 65.038559 25.636 65.04071 0.318 67.041626 0.083 68.049431 1.451 70.065094 0.788 73.075974 0.239 74.015076 0.087 75.022949 0.239 75.091614 8.658 75.094116 0.07 76.030716 0.118 77.038536 0.094 78.033775 0.15 80.049446 0.182 82.065094 6.09 82.067268 0.11 83.072922 5.085 83.075119 0.099 85.075882 0.143 86.999657 0.059 87.091682 0.136 89.038559 0.16 90.046432 0.064 91.048042 0.061 91.050781 0.086 91.054192 56.637001 91.0569 0.635 91.059792 0.127 93.03347 0.217 95.049088 0.114 96.080757 0.686 100.007378 0.118 100.03067 0.061 101.038559 0.067 102.033783 0.204 105.06987 0.076 109.991753 0.339 110.05999 0.085 110.999603 0.466 111.044014 0.076 112.007378 0.398 113.002708 0.09 113.070717 0.679 114.046425 0.181 115.054207 2.658 116.04937 0.308 116.062004 0.065 117.057343 0.164 117.069878 0.312 119.049095 0.13 120.044395 0.111 124.075668 0.187 125.015327 0.192 125.071014 0.076 127.041641 0.375 128.002304 0.393 128.049454 6.193 128.062073 0.089 129.010132 1.654 129.044693 0.237 129.052734 0.069 129.057297 0.062 129.069855 1.276 130.039963 0.102 131.085541 0.131 132.080627 0.157 136.007431 2.432 137.002686 6.581 138.010529 0.782 139.005722 1.092 140.0495 1.001 141.057358 1.211 142.052551 0.148 142.065125 1.329 144.036804 0.121 145.032104 0.063 145.052414 0.066 145.101242 0.081 146.060028 0.75 146.09642 0.24 147.047867 0.066 149.015289 0.597 149.019592 0.096 149.705978 0.11 149.713303 0.183 149.716309 0.435 149.721359 0.171 149.728302 0.103 150.01059 0.061 150.02298 0.084 151.018341 4.636 151.041641 0.075 152.049484 0.094 153.102173 0.196 154.039825 0.063 157.101242 0.922 158.083572 0.215 159.091736 0.336 160.075623 0.085 160.112167 0.238 162.010559 1.394 163.005859 0.667 163.018356 11.174 164.013641 4.717 164.021881 0.087 164.026276 0.091 165.02153 0.116 166.05275 0.1 167.060501 0.631 168.068298 7.579 169.071701 0.106 169.076126 4.351 170.060089 0.095 171.047974 0.183 173.096466 0.098 173.12027 0.082 173.517395 0.222 173.521988 0.241 173.524612 0.288 173.527206 0.11 174.1138 0.172 174.116333 0.215 174.11882 0.618 174.12088 0.59 174.127838 100.0 174.136765 0.566 174.139389 0.237 174.144379 0.102 176.026276 1.316 176.030762 0.227 177.021484 0.128 177.034119 6.131 177.038391 0.191 178.029404 0.42 178.037384 0.059 180.021072 0.184 182.016846 0.682 184.99649 0.159 185.07103 0.113 185.991898 0.078 187.018478 1.281 188.02626 0.387 188.050613 0.075 189.02153 1.176 192.001083 0.339 195.008209 0.064 196.036911 0.066 197.044708 1.191 198.011765 0.08 202.029388 0.27 202.122742 3.302 203.037201 13.216 204.030838 0.119 204.033707 0.402 204.036041 0.324 204.044968 54.681999 204.059738 0.129 205.048309 0.475 206.016922 0.713 210.011795 0.289 212.007431 0.346 213.02182 0.077 219.005951 0.111 231.006012 0.059 231.149429 0.178 232.013641 0.167 233.027939 0.284 238.071396 0.539 244.144028 0.26 246.028809 0.067 253.033875 0.184 272.140778 0.168 273.040192 11.194 273.057465 0.08 274.043304 0.145 276.189331 0.138 276.19339 0.071 276.207336 21.009001 276.22522 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010132733 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132733 SCANS=3009 58.064911 10.207 75.091408 21.443001 82.064842 7.166 83.072914 2.227 85.075882 1.404 91.054008 17.371 113.070702 6.675 129.069702 2.197 132.080627 1.546 158.083572 2.112 159.091736 3.306 173.517395 2.186 173.521637 2.365 173.524002 2.806 174.127899 84.617996 202.122711 6.085 204.045227 15.159 244.144028 2.552 272.140778 1.649 273.04068 23.26 276.20752 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132734 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132734 SCANS=3010 58.064938 12.063 75.091431 25.341 82.064842 8.469 83.072914 2.632 85.075882 1.659 91.054008 20.528 113.070747 7.888 129.069702 2.596 132.080627 1.827 158.083572 2.496 159.091736 3.907 173.517395 2.583 173.524246 3.316 174.127914 100.0 202.122986 7.191 204.045227 17.914 273.041321 9.871 276.208069 3.326 END IONS BEGIN IONS TITLE=CCMSLIB00010132735 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132735 SCANS=3011 58.064846 3.905 75.091293 4.345 113.070587 2.362 173.523743 2.595 174.12767 8.101 202.122437 6.082 244.144028 2.552 272.140778 1.649 273.040527 23.26 276.207489 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132736 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132736 SCANS=3012 173.521637 2.784 273.040527 18.243999 276.20752 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132737 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132737 SCANS=3013 58.064938 12.063 75.091423 25.341 82.064842 8.469 83.072914 2.632 85.075882 1.659 91.054016 20.528 113.070747 7.888 129.069702 2.596 132.080627 1.827 158.083572 2.496 159.091736 3.907 173.524246 3.316 174.127914 100.0 202.122986 7.191 204.045258 17.914 273.041321 9.871 276.208069 3.326 END IONS BEGIN IONS TITLE=CCMSLIB00010132738 PEPMASS=547.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anamorelin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 INCHIAUX=VQPFSIRUEPQQPP-MXBOTTGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132738 SCANS=3014 58.064846 3.905 75.091293 4.345 113.070587 2.362 173.523544 2.595 174.12767 8.101 202.122437 6.082 244.144028 2.552 272.140778 1.649 273.040497 23.26 276.207458 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132740 PEPMASS=243.149 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=MCE-DRUG NAME=Huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1\C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+ INCHIAUX=ZRJBHWIHUMBLCN-QDEBKDIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132740 SCANS=3016 41.038696 0.439 42.03392 0.272 43.05431 0.242 44.049618 0.115 49.019497 0.053 49.269642 0.046 49.271503 0.047 52.77496 0.03 53.038624 0.609 55.017887 0.305 55.054295 0.292 56.049484 0.088 56.528599 0.173 56.532051 0.223 57.069954 0.052 63.022953 0.073 65.038582 0.226 67.05423 0.242 68.049484 0.084 77.038696 0.222 79.054214 3.746 80.049446 2.43 80.055145 0.047 81.033501 0.256 81.069862 0.502 82.028748 0.143 84.959686 0.161 87.022903 0.051 88.018219 0.037 88.030731 0.044 89.038551 0.221 91.054207 1.13 92.049408 0.225 93.069893 1.058 94.065048 0.063 95.049103 0.925 96.044373 0.327 102.046432 0.067 103.054222 0.159 104.049454 0.564 105.044571 0.173 105.05719 0.083 105.069908 1.19 106.06517 4.737 108.044357 0.21 109.052261 0.049 110.060074 0.453 111.022964 0.046 113.038536 0.345 114.03376 0.053 114.046379 0.06 115.054192 1.225 116.049507 0.485 116.061951 0.114 117.057343 0.173 117.069893 0.241 118.065086 0.518 119.07299 0.329 120.044357 0.093 120.08075 0.119 122.060028 0.112 125.038582 0.118 126.046211 0.1 126.054985 1.655 126.065971 0.053 127.041618 0.031 127.054214 0.232 128.049866 0.205 128.062073 1.28 129.069901 1.823 130.065155 0.748 130.076523 0.057 131.085602 0.263 132.044479 0.971 132.08078 0.081 133.052277 1.351 134.060089 4.453 134.096497 0.677 134.107803 0.061 135.055527 0.104 137.038528 0.128 137.071014 0.09 138.046402 0.147 139.054184 1.428 140.049469 1.924 140.061996 0.411 141.057327 0.371 141.069855 1.465 142.06514 0.393 142.077805 0.92 143.073227 0.278 143.085587 1.361 144.080765 0.397 144.09285 0.05 145.064819 0.703 146.06012 1.317 147.067963 0.465 148.075745 0.108 149.038513 0.047 149.711578 0.032 149.713455 0.091 149.716019 0.121 149.718842 0.096 149.720734 0.033 150.046371 1.295 151.041367 0.031 151.05423 0.346 152.062042 1.146 153.057297 0.521 153.069901 2.236 154.062286 0.128 154.065094 8.029 154.067947 0.063 154.072632 0.063 154.07756 0.268 155.060394 0.392 155.072876 1.568 155.085709 0.675 156.056946 0.032 156.08078 1.609 156.093796 0.362 157.064865 0.06 157.088394 0.375 157.101471 0.405 158.044861 0.055 158.060104 1.928 158.075043 0.064 158.096512 0.248 159.080566 0.045 160.061844 0.053 160.07576 0.283 161.038574 0.108 161.070953 0.145 162.046448 0.124 162.973022 0.054 163.05423 1.015 164.049545 0.68 164.062042 0.629 165.057541 0.514 165.069946 2.243 166.065125 3.176 166.078094 2.184 167.072998 4.941 167.085983 0.261 168.0569 0.064 168.068054 0.028 168.076385 0.032 168.080811 6.668 168.084076 0.085 168.089081 0.045 168.093872 0.431 169.052444 0.156 169.06485 4.249 169.069229 0.031 169.075928 0.046 169.088669 4.665 169.101761 0.285 170.060272 1.233 170.096649 3.563 171.068008 0.222 171.080215 0.032 171.104126 0.129 171.117691 0.202 172.075882 1.276 172.112274 0.383 173.071365 0.087 173.519958 0.057 173.521912 0.063 173.523987 0.069 173.526718 0.056 174.046585 0.033 175.041794 0.032 176.062088 0.075 177.057404 1.543 178.056091 0.042 178.065201 6.536 178.077591 0.036 179.060501 0.851 179.072937 0.511 179.085999 0.497 180.080933 3.184 181.064987 0.038 181.070572 0.052 181.088562 0.801 181.101517 2.449 182.041183 0.057 182.060196 5.66 182.073471 0.112 182.083847 0.045 182.096558 1.847 182.1138 0.048 182.979904 0.055 183.068008 3.254 183.080475 0.098 183.091812 0.073 183.104401 2.148 183.117218 0.22 184.057053 0.071 184.075821 9.523 184.085556 0.078 184.112473 0.358 185.059921 0.036 185.083786 0.21 185.09613 0.032 186.091583 0.733 187.054321 0.101 187.086716 0.37 188.049545 0.242 188.062149 0.081 188.0952 0.076 189.057373 0.256 189.070007 0.516 190.06514 1.921 190.078323 0.076 190.080429 0.055 191.072952 1.575 191.086441 0.109 192.068207 0.055 192.080811 2.539 193.076004 0.063 193.088745 2.813 194.060104 0.122 194.072952 0.27 194.096542 0.183 195.067947 0.316 195.080429 0.038 195.091675 0.062 195.104385 0.078 196.061966 0.029 196.065109 0.126 196.067413 0.117 196.07576 18.801001 196.084229 0.062 196.086487 0.106 196.111786 0.59 197.040939 0.13 197.049759 0.082 197.068832 0.089 197.072876 0.139 197.083633 18.176001 197.09201 0.063 197.094666 0.182 197.117599 0.185 197.119888 0.102 198.080566 0.037 198.091553 7.485 198.127747 2.024 203.073059 0.031 204.055847 0.051 204.080917 0.191 205.08876 0.061 206.096725 0.581 207.104553 0.322 208.076477 0.065 208.112457 4.073 209.079498 0.089 209.083771 0.422 209.096375 0.685 209.107361 0.049 210.091553 8.766 210.103317 0.061 210.115204 0.029 211.086823 0.262 211.099396 12.437 211.111099 0.081 212.106995 0.136 213.102615 0.29 224.082382 0.065 224.107422 2.64 225.114883 0.14 225.138931 0.051 226.070419 0.617 226.081772 0.602 226.105591 0.04 226.109543 0.079 226.112122 0.048 226.123077 100.0 226.12944 0.031 226.132965 0.083 226.13588 0.087 226.164001 0.38 226.176193 0.651 226.190964 0.254 226.205765 0.122 226.23555 0.056 227.118149 0.916 228.125946 0.324 243.092636 0.075 243.104248 0.094 243.12767 0.203 243.149857 15.582 END IONS BEGIN IONS TITLE=CCMSLIB00010132741 PEPMASS=243.149 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=MCE-DRUG NAME=Huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1\C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+ INCHIAUX=ZRJBHWIHUMBLCN-QDEBKDIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132741 SCANS=3017 41.038696 0.439 42.03392 0.272 43.05431 0.242 44.049618 0.115 49.020042 0.053 49.269642 0.046 49.271854 0.047 53.03862 0.609 55.017883 0.305 55.054295 0.292 56.049484 0.088 56.528599 0.173 56.532215 0.223 57.069954 0.052 65.038567 0.226 67.05423 0.242 68.049484 0.084 77.038712 0.222 79.054222 3.746 80.049446 2.43 80.055145 0.047 81.033501 0.256 81.069862 0.502 82.028748 0.143 84.959686 0.161 89.038559 0.176 91.054214 1.13 92.049408 0.225 93.069893 1.058 94.065048 0.063 95.04911 0.925 96.044373 0.327 103.054253 0.159 104.049454 0.564 105.044571 0.173 105.05719 0.083 105.069916 1.19 106.06517 4.737 108.044357 0.21 109.052261 0.049 110.060074 0.453 115.054382 0.661 116.049522 0.485 116.061951 0.114 117.057419 0.173 117.069893 0.241 118.065086 0.518 119.07299 0.329 120.044357 0.093 120.08075 0.119 122.060028 0.112 126.045456 0.055 126.054993 1.655 126.065971 0.053 128.050095 0.205 128.062103 1.28 129.069901 1.823 130.06517 0.748 130.076523 0.057 131.085602 0.263 132.044495 0.971 132.08078 0.081 133.052277 1.351 134.060089 4.453 134.096497 0.677 134.107803 0.061 135.055527 0.104 137.071014 0.09 139.054352 0.282 140.049438 0.44 141.069946 0.791 142.065201 0.393 142.077835 0.92 143.073318 0.278 143.085602 1.361 144.08078 0.397 144.09285 0.05 145.064926 0.262 146.06015 1.317 147.067978 0.465 148.075745 0.108 152.062164 0.781 153.058105 0.131 153.069931 2.236 154.065125 5.583 154.07753 0.268 155.060715 0.109 155.072861 1.568 155.0858 0.675 156.08078 1.609 156.093887 0.362 157.064911 0.06 157.088379 0.375 157.101501 0.405 158.044861 0.055 158.06012 1.928 158.075043 0.064 158.096512 0.248 160.061844 0.053 160.07576 0.283 161.070953 0.145 162.973022 0.054 165.059052 0.142 165.070068 2.14 166.064911 2.538 166.078201 2.184 167.072968 0.586 167.086258 0.261 168.080856 5.102 168.094116 0.431 169.052765 0.156 169.088715 4.665 169.102036 0.285 170.060318 1.233 170.096649 3.563 171.068008 0.222 171.104126 0.129 171.117691 0.202 172.075897 1.276 172.112274 0.383 173.071365 0.087 173.519958 0.057 173.523865 0.062 177.057693 0.066 178.065369 2.445 179.072632 0.461 179.086197 0.497 180.081039 3.184 181.070572 0.052 181.088074 0.577 181.101578 2.449 182.041183 0.057 182.060226 5.66 182.073761 0.112 182.096649 1.847 182.1138 0.048 182.979904 0.055 183.068115 2.997 183.104584 2.088 183.117615 0.22 184.057053 0.071 184.075989 8.606 184.112991 0.341 185.083817 0.21 186.091614 0.733 187.086716 0.37 188.0952 0.076 189.070648 0.073 190.064926 0.184 190.078323 0.076 190.080429 0.055 191.072937 0.525 191.087067 0.109 192.080933 1.581 193.088821 2.813 194.072983 0.27 194.096619 0.183 195.068161 0.158 196.075867 16.795 196.111008 0.417 197.040939 0.13 197.049759 0.082 197.068436 0.089 197.083817 18.176001 197.117599 0.185 198.09169 7.485 198.127762 2.024 205.088898 0.061 206.096756 0.581 207.104645 0.322 208.076477 0.065 208.112503 4.073 209.079498 0.089 209.083786 0.422 209.09639 0.685 210.09166 8.766 211.099564 11.931 212.106888 0.136 213.102615 0.29 224.082382 0.065 224.107437 2.64 225.114883 0.127 225.138931 0.051 226.070419 0.617 226.081772 0.602 226.123123 100.0 226.164001 0.38 226.176193 0.651 226.190964 0.254 226.205765 0.122 226.23555 0.056 227.11824 0.916 228.125946 0.324 243.092636 0.075 243.104248 0.094 243.12767 0.203 243.149857 15.582 END IONS BEGIN IONS TITLE=CCMSLIB00010132742 PEPMASS=243.149 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=MCE-DRUG NAME=Huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1\C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+ INCHIAUX=ZRJBHWIHUMBLCN-QDEBKDIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132742 SCANS=3018 41.038685 2.611 42.033905 1.622 43.054279 1.439 44.049603 0.368 49.020042 0.318 53.038605 3.625 55.017868 1.723 55.054245 1.736 56.049442 0.526 65.038567 1.346 67.054207 1.439 68.049484 0.498 77.038651 1.322 79.054192 22.304001 80.049408 14.469 81.033463 1.523 81.069832 2.404 82.028671 0.63 84.959602 0.841 89.038559 1.046 91.054176 6.729 92.049393 1.342 93.069847 3.4 94.065048 0.374 95.049065 5.505 96.044357 1.945 103.054207 0.945 104.049431 3.357 105.044571 1.033 105.05719 0.491 105.06987 6.839 106.065094 19.629999 108.044296 0.964 110.060043 2.699 115.054291 3.938 116.049507 2.888 116.061951 0.676 117.057419 1.032 117.069763 1.432 118.065086 3.085 119.072884 1.959 120.044136 0.383 120.080566 0.709 122.059959 0.657 126.045456 0.326 126.05484 4.022 128.04985 1.218 128.062057 7.621 129.069885 10.853 130.06514 4.452 130.076523 0.339 131.085617 0.837 132.044418 5.304 132.080475 0.48 133.0522 8.042 134.060028 11.954 134.09639 3.332 135.055344 0.622 139.054306 1.681 140.049438 2.618 141.069962 4.71 142.065201 2.34 142.077774 5.475 143.073135 1.657 143.085556 8.102 144.080795 2.364 145.064926 1.558 146.060059 7.53 147.067932 1.817 148.075577 0.316 152.062119 4.647 153.058105 0.779 153.069885 13.312 154.065079 33.238998 154.077515 1.597 155.060715 0.648 155.072845 9.336 155.085846 3.34 156.080719 9.579 156.093796 2.154 157.065338 0.36 157.088409 2.232 157.101471 1.264 158.044861 0.329 158.060028 11.477 158.096344 1.479 160.075806 1.527 161.070862 0.864 165.059052 0.844 165.070053 12.741 166.064911 15.111 166.078171 13.001 167.072937 3.49 167.086227 1.553 168.080841 30.378 168.093765 1.42 169.052689 0.926 169.088654 27.774 170.060196 6.24 170.096558 12.747 171.067963 1.323 171.104477 0.667 171.118423 0.365 172.075775 6.871 172.112 0.879 173.071365 0.519 173.523575 0.32 177.057693 0.394 178.065338 14.56 179.072632 2.742 179.086334 2.961 180.080978 18.959 181.088074 3.439 181.101761 5.399 182.060165 33.699001 182.073761 0.669 182.096603 11.0 183.068039 17.847 183.104523 10.702 184.057053 0.423 184.075836 22.917 184.11264 1.053 185.084396 0.373 186.091553 2.721 187.08667 2.204 189.070648 0.435 190.064926 1.096 190.080429 0.326 191.072998 3.128 192.080887 9.415 193.08876 16.752001 194.072739 1.138 194.096436 1.09 195.068161 0.943 196.07576 100.0 196.110596 2.484 197.083664 49.125999 197.117249 0.782 198.091553 14.176 198.127396 2.232 205.088898 0.366 206.096634 3.457 207.104599 1.915 208.076477 0.388 208.112289 8.678 209.083786 2.513 210.091568 52.196999 211.099365 22.188 212.106827 0.811 213.10257 1.728 224.082382 0.39 224.107239 6.239 226.12294 9.45 227.118134 5.456 228.125412 0.419 243.14946 1.045 END IONS BEGIN IONS TITLE=CCMSLIB00010132743 PEPMASS=243.149 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=MCE-DRUG NAME=Huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1\C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+ INCHIAUX=ZRJBHWIHUMBLCN-QDEBKDIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132743 SCANS=3019 56.528599 0.173 56.532215 0.223 81.069695 0.102 93.069656 0.141 105.070007 0.147 106.065033 0.291 126.054794 0.243 131.085159 0.053 132.044464 0.154 133.052673 0.077 134.060013 1.811 143.085037 0.057 146.060135 0.27 155.085846 0.084 156.080414 0.149 158.059982 0.308 160.074783 0.056 162.973022 0.054 169.101791 0.061 170.060287 0.516 170.096634 0.408 172.075943 0.159 172.112549 0.092 173.524109 0.062 180.080765 0.054 181.101471 0.368 182.060974 0.057 182.979904 0.055 183.068314 0.106 183.117615 0.22 184.076035 4.723 184.113342 0.108 186.09169 0.236 193.087143 0.053 196.076324 0.389 197.068436 0.089 197.083923 4.884 198.091736 6.134 198.127808 1.535 208.112686 0.93 209.096603 0.428 210.091965 0.273 211.099777 3.241 224.107635 0.733 226.070419 0.617 226.081772 0.602 226.123123 100.0 226.164001 0.38 226.176208 0.651 226.190964 0.254 226.205765 0.122 226.23555 0.056 243.092636 0.075 243.104248 0.094 243.12767 0.203 243.149887 15.582 END IONS BEGIN IONS TITLE=CCMSLIB00010132744 PEPMASS=243.149 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=MCE-DRUG NAME=Huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1\C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+ INCHIAUX=ZRJBHWIHUMBLCN-QDEBKDIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132744 SCANS=3020 41.038712 1.571 42.033955 0.813 43.054344 1.256 44.049625 0.635 49.269642 0.255 49.271854 0.258 53.038673 0.881 55.017899 1.679 55.054379 0.981 56.049538 0.419 57.069954 0.284 65.038582 0.371 67.05426 1.113 77.038895 0.423 79.054276 10.274 80.049515 8.146 80.055145 0.258 81.033554 0.885 81.069923 2.761 82.028801 0.789 84.959763 0.888 91.054298 2.549 92.049438 0.502 93.069946 5.819 95.049294 1.311 96.044395 1.343 103.054367 0.311 104.049561 0.787 105.069946 6.55 106.065231 26.062 108.044403 1.155 109.052261 0.267 110.060104 2.395 115.054771 0.819 116.049568 0.729 117.070068 0.939 118.065102 1.024 119.073357 0.511 120.04451 0.512 120.081093 0.347 122.060097 0.614 126.055084 9.106 126.065971 0.29 128.051056 0.292 128.062347 1.138 129.069962 3.979 130.065308 0.843 131.085678 1.446 132.044556 5.343 132.081238 0.3 133.052338 5.916 134.06015 24.502001 134.096588 3.727 134.107803 0.336 135.055893 0.285 137.071014 0.494 139.05455 0.309 141.069885 1.315 142.065186 0.56 142.077957 2.598 143.073975 0.431 143.085709 4.913 144.080734 1.001 144.09285 0.274 146.060242 7.248 147.068008 2.558 148.075836 0.595 152.062454 0.636 153.070053 3.949 154.065353 5.317 154.077606 0.335 155.072906 2.542 155.08577 3.715 156.080872 8.699 156.09404 1.323 157.064484 0.326 157.088303 0.927 157.101517 2.227 158.060242 9.63 158.075043 0.351 158.096725 1.005 160.061844 0.293 160.075912 1.559 161.071075 0.596 165.070129 4.168 166.064926 5.684 166.078232 8.938 167.07309 0.754 167.086288 0.935 168.080887 6.181 168.094299 2.371 169.052948 0.335 169.088821 14.654 169.102097 1.569 170.060425 6.784 170.09671 19.604 171.068054 0.972 171.103836 0.712 171.117462 1.114 172.075989 7.022 172.112305 2.109 173.519958 0.313 178.065598 1.902 179.072601 0.415 179.085999 2.016 180.081131 11.99 181.070572 0.287 181.101532 13.475 182.041183 0.314 182.060379 12.717 182.096771 3.759 182.1138 0.264 183.068207 13.029 183.10463 11.489 184.076035 47.348 184.113068 1.874 185.083649 1.156 186.091614 4.033 187.086777 1.735 188.0952 0.42 190.078323 0.418 191.072708 0.774 191.087067 0.602 192.08107 2.342 193.088943 13.245 194.073166 1.484 194.096878 0.683 196.076019 57.362999 196.111465 2.084 197.040939 0.715 197.049759 0.451 197.083847 100.0 197.117859 1.015 198.091705 41.18 198.127792 11.138 206.096924 2.371 207.104706 1.223 208.112534 22.41 209.079498 0.488 209.096268 3.769 210.091782 35.401001 211.099579 65.640999 212.106949 0.611 213.102676 1.131 224.107468 14.526 225.114883 0.701 225.138931 0.281 226.123123 63.924 226.176071 0.492 227.118408 3.483 228.126068 1.78 243.149643 13.842 END IONS BEGIN IONS TITLE=CCMSLIB00010132745 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132745 SCANS=3021 40.018242 0.499 41.026066 11.053 41.038647 2.8 42.03389 2.984 43.041718 0.226 43.054295 1.164 44.049526 12.527 45.033512 6.629 53.013443 0.239 53.038609 2.602 54.03384 7.697 55.041637 0.313 55.05175 0.144 55.054234 45.894001 55.056293 0.277 56.046951 0.156 56.049477 97.721001 56.051556 0.507 57.057316 0.526 57.069904 0.196 59.04916 0.491 65.038574 1.144 66.046417 0.357 67.041649 0.566 67.054184 0.454 68.049446 4.993 69.057259 1.634 69.069817 12.404 70.065079 3.719 71.085495 0.39 72.080673 22.898001 72.083046 0.228 73.064697 4.237 74.02359 28.093 74.02597 0.237 77.038567 0.574 79.054192 9.642 80.049469 0.308 81.069832 23.813999 81.072014 0.41 82.065094 2.989 83.072929 0.725 91.054192 1.033 93.069839 0.186 94.065193 0.212 95.049141 0.777 95.085503 0.349 96.080734 0.335 97.101128 0.764 98.096344 100.0 98.099327 1.361 98.102707 0.384 98.107712 0.531 100.112007 1.398 102.054901 0.243 105.069824 0.242 107.08548 1.525 109.064697 0.162 116.10704 0.272 122.096344 0.373 124.106659 0.282 124.11203 52.807999 124.114296 0.372 124.117271 0.342 130.086212 0.679 135.080444 0.483 144.101898 1.715 144.13829 0.567 149.704742 0.248 149.712738 0.38 149.716125 0.839 149.718201 0.259 149.726166 0.319 152.106827 0.225 153.090942 0.15 168.101944 1.76 170.109009 0.304 170.117584 49.808998 170.128571 0.147 172.133301 43.561001 172.141846 0.199 173.523056 0.451 173.524933 0.483 173.528931 0.373 224.164612 0.62 249.196167 0.372 295.201813 29.882 295.221191 0.204 369.239807 3.768 END IONS BEGIN IONS TITLE=CCMSLIB00010132746 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132746 SCANS=3022 44.049351 2.063 45.033329 2.678 55.054024 3.595 56.04929 12.723 69.069595 1.511 70.064629 0.849 72.08049 14.991 73.064514 2.718 74.023384 2.704 81.069588 1.57 98.096161 78.996002 98.102936 0.882 98.107712 1.218 124.112015 3.999 144.101944 1.067 144.138275 0.695 170.117661 17.25 172.133316 100.0 173.525436 1.108 173.528931 0.856 295.203003 4.83 369.239807 8.649 END IONS BEGIN IONS TITLE=CCMSLIB00010132747 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132747 SCANS=3023 44.049351 2.611 45.033329 3.39 55.054024 4.55 56.04929 16.105 69.069595 1.913 70.064629 1.075 72.080498 18.976999 73.064514 3.441 74.023384 3.422 81.069588 1.987 98.096161 100.0 98.102936 1.117 98.107712 1.542 124.112015 5.063 144.101944 1.35 170.11763 5.409 172.133331 12.494 173.526123 1.402 END IONS BEGIN IONS TITLE=CCMSLIB00010132748 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132748 SCANS=3024 72.080467 6.008 98.096153 10.278 144.138275 0.695 170.117691 17.25 172.133316 100.0 173.524551 0.863 173.528931 0.856 295.203064 4.83 369.239716 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010132749 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132749 SCANS=3025 98.096115 2.275 170.11763 20.474001 172.133301 100.0 295.202972 7.871 369.239838 16.469999 END IONS BEGIN IONS TITLE=CCMSLIB00010132750 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132750 SCANS=3026 44.049351 2.611 45.033329 3.39 55.054024 4.55 56.049286 16.105 69.069595 1.913 70.064629 1.075 72.080498 18.976999 73.064514 3.441 74.023384 3.422 81.069588 1.987 98.096153 100.0 98.102936 1.117 98.107712 1.542 124.112015 5.063 144.101944 1.35 170.11763 5.409 172.133347 12.494 173.526123 1.402 END IONS BEGIN IONS TITLE=CCMSLIB00010132751 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132751 SCANS=3027 72.080467 6.008 98.096146 10.278 144.138275 0.695 170.117676 17.25 172.133301 100.0 173.528931 0.856 295.203064 4.83 369.239716 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010132752 PEPMASS=369.238 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=MCE-DRUG NAME=PERINDOPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 INCHIAUX=IPVQLZZIHOAWMC-QXKUPLGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132752 SCANS=3028 98.096115 2.275 170.117615 20.474001 172.133286 100.0 295.203094 7.871 369.239716 16.469999 END IONS BEGIN IONS TITLE=CCMSLIB00010132753 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132753 SCANS=3029 40.018204 0.125 41.038555 1.226 42.03392 0.112 43.029137 0.718 43.054142 0.196 43.241577 0.632 43.243958 0.379 45.033455 3.195 51.022961 1.133 53.002197 1.953 53.013428 0.094 54.021255 0.182 55.029118 5.207 57.044762 0.215 57.069767 0.456 61.009422 0.182 65.013367 0.942 65.038559 0.617 65.263939 0.238 65.267502 0.222 66.021187 0.165 67.029022 0.399 67.054039 0.278 68.024254 1.322 69.065651 0.21 69.069702 4.824 72.98391 0.12 74.015053 0.657 75.022865 19.438 75.025314 0.16 77.038536 0.088 79.017784 0.095 80.024269 3.228 82.039955 6.482 84.055565 0.442 84.983879 0.822 86.096237 0.292 86.99955 0.948 90.033836 0.238 92.024277 1.786 93.033401 2.803 93.057289 5.132 94.040382 1.197 95.049042 0.221 98.999527 3.364 103.041588 0.94 104.049461 0.204 106.027245 0.157 107.035172 14.486 107.039421 0.09 108.043022 0.778 109.042274 0.181 109.050812 19.35 109.055275 0.138 110.999557 6.223 111.044006 1.592 112.00737 0.674 114.033699 0.268 114.994476 0.097 115.041527 0.125 118.052521 0.289 119.035103 0.158 119.060417 0.137 120.044296 0.125 121.039566 0.285 121.050758 0.325 122.999504 1.243 123.994751 0.133 126.010437 0.622 127.018387 0.736 128.026093 6.464 128.036804 0.68 129.00441 0.118 129.010086 23.593 129.012238 0.35 129.015778 0.126 129.044617 0.288 130.039886 0.153 130.052444 0.394 131.06044 0.111 132.030426 0.427 133.038254 0.68 134.040085 0.203 134.046036 31.101 134.048401 0.274 134.052094 0.252 135.030151 0.091 137.002609 0.129 138.010452 7.054 138.012985 0.095 139.005692 17.910999 139.008255 0.166 139.011932 0.109 139.029099 0.14 140.002655 0.127 140.02597 0.49 140.036758 0.166 141.044601 0.141 142.052628 0.15 144.055527 0.196 147.994751 1.68 149.002579 0.085 149.700623 0.093 149.703094 0.099 149.708298 0.164 149.710236 0.197 149.71254 0.345 149.715439 0.521 149.718643 0.44 149.721252 0.219 149.722458 0.214 149.726364 0.116 149.730621 0.124 150.010452 3.463 150.06485 0.383 151.005676 1.169 151.018143 0.186 151.09758 0.156 152.056549 0.318 153.021378 1.467 154.039871 0.337 155.047699 1.475 156.021072 0.095 156.055527 1.217 157.039581 0.119 157.063446 1.507 158.047668 0.11 163.005753 1.398 164.0009 0.184 165.021423 4.216 166.005508 0.33 167.047791 0.67 168.055588 0.091 171.066666 0.188 173.516083 0.179 173.519333 0.245 173.521591 0.152 173.523895 0.31 173.526306 0.194 173.532425 0.189 175.001129 0.081 175.005783 11.782 175.014648 0.078 176.013672 0.623 176.093018 0.305 177.021423 1.101 178.016708 0.321 181.016388 0.124 181.050873 0.864 182.058731 4.687 183.06662 0.484 184.074417 11.135 185.058258 0.143 190.016632 2.981 191.000641 0.143 192.032242 0.338 193.016312 0.158 195.066452 0.214 196.074387 0.225 199.085205 0.187 200.000961 0.307 202.016632 1.343 203.024521 1.683 204.032196 0.308 208.061874 0.578 209.058105 0.099 209.069656 14.621 209.07399 0.194 210.077332 0.091 211.085266 0.158 216.032181 0.099 217.027573 0.96 218.035278 0.095 219.043381 11.839 220.027344 0.708 220.119415 0.226 225.088593 2.724 226.09642 0.711 231.043335 3.34 233.046463 0.118 237.088531 0.235 238.096298 0.136 243.030563 0.166 244.016541 0.488 244.019363 0.152 244.023575 0.552 244.026688 0.469 244.038498 85.510002 244.050217 0.459 244.053116 0.656 244.057281 0.254 244.061203 0.108 245.022736 0.949 245.041901 0.082 245.058594 0.24 246.053986 0.25 259.049713 0.536 260.057343 0.425 261.000275 0.634 261.013733 0.5 261.048462 0.424 261.052246 0.197 261.065033 100.0 261.07782 0.235 261.081085 0.488 261.085693 0.234 261.090637 0.151 261.116669 0.633 261.130249 0.777 261.148712 0.322 262.048553 0.272 270.055115 0.277 273.047516 0.097 273.065186 16.825001 273.082397 0.129 286.085846 1.226 287.081024 0.994 302.104584 0.392 303.10376 0.174 303.112152 18.254 311.19989 0.245 312.103394 0.23 315.11203 2.198 329.082581 0.175 329.127686 4.016 330.111877 0.801 347.137878 4.537 371.1745 0.652 372.157806 0.171 389.185028 28.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010132754 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132754 SCANS=3030 41.038555 1.226 43.054142 0.196 43.241577 0.632 43.243958 0.379 45.033455 3.195 53.002213 0.231 57.069767 0.456 65.263939 0.238 65.26812 0.222 67.054039 0.278 69.065651 0.21 69.069702 4.824 82.039795 0.176 86.096237 0.292 107.034859 0.217 109.042274 0.181 109.050728 5.828 128.026062 2.223 134.046051 7.066 138.010773 0.184 140.025681 0.178 152.056549 0.318 153.021683 0.234 173.516083 0.179 173.519333 0.245 173.52298 0.273 173.532425 0.189 176.093063 0.305 184.074539 0.362 209.070084 0.555 219.043625 3.833 220.119415 0.226 225.089035 1.243 226.09668 0.346 231.044083 0.79 244.01683 0.488 244.039001 29.283001 245.022827 0.949 245.058594 0.24 246.054077 0.25 259.050049 0.536 260.057434 0.425 261.000275 0.634 261.013733 0.5 261.065216 100.0 261.116669 0.633 261.130249 0.777 261.148712 0.322 262.048553 0.272 270.055115 0.277 273.065674 6.851 286.085968 1.226 287.081116 0.994 302.104675 0.392 303.112274 14.705 311.19989 0.245 312.103394 0.23 315.11203 2.198 329.082581 0.175 329.127686 4.016 330.111877 0.801 347.138062 4.537 371.1745 0.652 372.157806 0.171 389.185028 28.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010132755 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132755 SCANS=3031 41.038536 1.669 43.054142 0.266 45.033424 4.349 53.002213 0.314 57.069721 0.621 67.054039 0.379 69.065651 0.286 69.069679 6.12 82.039795 0.24 86.096237 0.397 107.034859 0.296 109.042274 0.247 109.05072 7.932 128.026077 3.025 134.046036 9.617 138.010773 0.25 140.025681 0.242 152.056793 0.432 153.021683 0.319 173.516083 0.243 173.52298 0.372 173.532425 0.257 176.093414 0.415 184.074539 0.492 209.070084 0.755 219.043701 5.217 225.088943 1.692 226.09668 0.471 231.044022 1.075 244.01683 0.665 244.039032 39.858002 245.023056 1.292 245.058594 0.327 246.054077 0.34 259.050049 0.73 260.057465 0.556 261.000702 0.771 261.014557 0.681 261.065613 100.0 261.130493 0.644 262.049438 0.37 270.055115 0.377 273.06601 8.047 286.086365 1.49 287.081512 1.353 303.112732 1.281 312.104065 0.313 329.12851 0.892 330.113647 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010132756 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132756 SCANS=3032 43.241577 2.25 43.243958 1.351 173.518875 0.678 261.065033 2.999 303.112213 9.989 311.19989 0.874 315.111786 1.773 347.137146 2.315 371.1745 1.077 389.185028 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132757 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132757 SCANS=3033 41.038601 0.571 45.033508 1.805 57.069832 0.305 65.263939 0.238 65.26812 0.222 69.069733 4.824 109.050774 0.726 128.025955 0.189 134.046173 0.756 152.056213 0.238 173.519684 0.245 176.092407 0.168 219.043045 0.487 220.119415 0.226 225.089661 0.177 231.044403 0.155 244.038712 3.769 245.022232 0.35 260.057404 0.425 260.999878 0.634 261.012848 0.461 261.064911 100.0 261.116669 0.633 261.130096 0.777 261.148712 0.322 262.047028 0.159 273.065369 6.851 286.085602 1.226 287.080719 0.99 302.104675 0.392 303.112274 14.705 312.102722 0.225 315.112091 2.198 329.082581 0.175 329.127563 4.016 330.111359 0.801 347.138184 4.537 371.1745 0.652 372.157806 0.171 389.185211 1.597 END IONS BEGIN IONS TITLE=CCMSLIB00010132758 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132758 SCANS=3034 41.038536 1.669 43.054142 0.266 45.033424 4.349 53.002213 0.314 57.069721 0.621 67.054039 0.379 69.065651 0.286 69.069679 6.12 82.039795 0.24 86.096237 0.397 107.034859 0.296 109.042274 0.247 109.05072 7.932 128.026077 3.025 134.046051 9.617 138.010773 0.25 140.025681 0.242 152.056793 0.432 153.021683 0.319 173.516083 0.243 173.532425 0.257 176.093414 0.415 184.074539 0.492 209.070084 0.755 219.043701 5.217 225.088943 1.692 226.09668 0.471 231.044022 1.075 244.01683 0.665 244.039047 39.858002 245.023056 1.292 245.058594 0.327 246.054077 0.34 259.050049 0.73 260.057465 0.556 261.000702 0.771 261.014557 0.681 261.065643 100.0 261.130493 0.644 262.049438 0.37 270.055115 0.377 273.06601 8.047 286.086365 1.49 287.081512 1.353 303.112732 1.281 312.104065 0.313 329.12851 0.892 330.113647 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010132759 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132759 SCANS=3035 43.241577 2.25 43.243958 1.351 173.518875 0.678 261.065033 2.999 303.112152 9.989 315.111786 1.773 347.137146 2.315 371.1745 1.077 389.184937 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132760 PEPMASS=389.185 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=MCE-DRUG NAME=purvalanol A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1 INCHIAUX=PMXCMJLOPOFPBT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132760 SCANS=3036 41.038601 0.571 45.033508 1.805 57.069832 0.305 65.263939 0.238 65.26812 0.222 69.06974 4.824 109.050774 0.726 128.025955 0.189 134.046173 0.756 152.056213 0.238 173.520416 0.24 176.092407 0.168 219.043045 0.487 220.119415 0.226 225.089661 0.177 231.044403 0.155 244.038712 3.769 245.022232 0.35 260.057404 0.425 260.999878 0.634 261.012848 0.461 261.064911 100.0 261.116669 0.633 261.130096 0.777 261.148712 0.322 262.047028 0.159 273.065369 6.851 286.085602 1.226 287.080719 0.99 302.104675 0.392 303.112274 14.705 312.102722 0.225 315.112091 2.198 329.082581 0.175 329.127563 4.016 330.111359 0.801 347.138184 4.537 371.1745 0.652 372.157806 0.171 389.185211 1.597 END IONS BEGIN IONS TITLE=CCMSLIB00010132761 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selonsertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132761 SCANS=3037 43.029091 0.952 44.90794 1.135 53.038548 0.728 55.054211 1.537 67.041618 2.565 80.049423 4.552 81.044624 0.564 81.057266 7.972 82.065109 8.791 94.028679 0.598 107.060295 0.487 109.044754 0.962 118.040077 1.788 121.039574 0.476 126.054962 1.75 136.055786 1.507 145.050934 45.848999 147.067245 1.049 148.05574 6.472 149.714828 3.742 149.718246 1.9 149.729843 1.113 162.03508 1.588 162.071289 0.569 162.077103 2.829 163.061432 100.0 168.081116 1.649 173.063934 1.312 173.521393 0.849 173.52417 1.93 173.526398 0.944 173.528961 1.051 174.058624 1.486 188.056107 1.395 188.087326 2.17 189.082367 3.349 192.068176 1.523 193.07608 1.174 195.091873 1.804 197.107529 3.594 198.071533 1.383 200.074539 4.508 214.090088 7.016 215.098114 35.412998 216.105911 2.151 217.063644 1.427 217.113739 21.378 218.071487 1.982 219.07901 0.561 220.063202 0.898 220.087219 1.951 221.071335 3.182 226.108505 0.648 242.108505 1.82 243.092957 33.214001 246.066345 1.506 247.074112 2.684 247.086914 2.697 248.082291 2.189 248.093506 0.614 260.069458 0.563 260.081879 1.727 274.084808 0.534 275.092957 0.569 276.088196 1.567 299.09317 0.556 302.140259 0.767 303.099426 0.698 327.124054 0.949 328.131683 2.89 330.134247 0.501 356.149902 0.491 357.145538 0.703 384.156616 9.223 386.152863 2.412 404.163513 55.095001 446.21109 30.896999 END IONS BEGIN IONS TITLE=CCMSLIB00010132762 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selonsertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132762 SCANS=3038 44.90794 1.135 55.054203 1.537 67.041634 2.565 80.049446 4.552 81.057281 7.972 82.06514 8.791 118.040161 1.788 126.055054 1.75 136.055771 1.507 145.050949 45.848999 147.067245 1.049 148.05574 6.472 149.718979 1.255 149.729843 1.113 162.03508 1.588 162.077042 2.829 163.061432 100.0 168.081116 1.649 173.063934 1.312 173.528961 1.051 174.058624 1.486 188.056107 1.395 188.087326 2.17 189.082367 3.349 195.091873 1.804 197.10817 1.077 198.071533 1.383 200.074539 4.508 214.090088 7.016 215.098114 35.412998 216.105911 2.151 217.11377 21.378 221.071991 1.651 242.108505 1.82 243.092957 33.214001 247.086914 2.697 248.082733 2.189 276.088318 1.567 384.15683 4.851 386.152863 2.412 404.163513 55.095001 446.21109 30.896999 END IONS BEGIN IONS TITLE=CCMSLIB00010132763 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selonsertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132763 SCANS=3039 44.90794 2.059 163.061005 12.949 173.528961 1.908 217.113281 6.59 243.092453 6.477 384.156891 8.805 386.15271 4.379 404.163025 100.0 446.210175 12.272 END IONS BEGIN IONS TITLE=CCMSLIB00010132764 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selonsertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132764 SCANS=3040 55.054203 1.537 67.041634 2.565 80.049446 4.552 81.057281 7.972 82.06514 8.791 118.040161 1.788 126.055054 1.75 136.055771 1.507 145.050949 45.848999 147.067245 1.049 148.05574 6.472 149.718979 1.255 149.729843 1.113 162.03508 1.588 162.077042 2.829 163.061462 100.0 168.081116 1.649 173.063934 1.312 174.058624 1.486 188.056107 1.395 188.087326 2.17 189.082367 3.349 195.091873 1.804 197.10817 1.077 198.071533 1.383 200.074539 4.508 214.090088 7.016 215.098114 35.412998 216.105911 2.151 217.113861 21.378 221.071991 1.651 242.108505 1.82 243.093018 33.214001 247.086914 2.697 248.082733 2.189 276.088318 1.567 384.156677 1.981 386.153198 1.059 END IONS BEGIN IONS TITLE=CCMSLIB00010132766 PEPMASS=210.076 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=MCE-DRUG NAME=(RS)-MCPG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)(C(=O)O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=DNCAZYRLRMTVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132766 SCANS=3042 41.038609 0.118 42.033764 0.557 43.01783 26.148001 43.019951 0.852 48.26347 0.239 50.015114 0.689 51.022919 19.702 53.038563 2.311 55.017799 0.387 63.022869 0.29 65.038513 5.501 67.054138 0.126 74.014977 0.122 75.02285 2.735 76.030647 0.25 77.038483 11.813 77.040512 0.174 78.046349 0.149 79.054047 4.33 81.033508 0.129 91.054115 16.490999 91.056747 0.209 93.069756 1.591 95.049026 30.319 95.051765 0.352 98.096405 0.351 101.038498 4.153 102.046288 2.442 103.037643 0.286 103.049561 0.175 103.0541 64.017998 103.057587 0.742 103.061012 1.179 103.066429 0.745 103.069756 0.496 103.074615 0.269 105.033371 2.271 105.044617 4.298 105.046761 0.12 105.06987 0.156 107.048996 0.433 118.065033 0.277 119.039314 0.245 119.049026 5.542 121.064743 13.861 123.044006 0.822 129.033386 4.582 129.044586 1.505 131.049103 4.08 137.059662 0.384 147.03508 0.113 147.037125 0.465 147.043976 64.005997 147.050858 0.439 147.054855 0.112 148.051743 0.697 149.059677 12.376 149.712723 0.16 149.715546 0.406 149.718475 0.236 151.038971 0.604 164.070557 1.574 165.038528 0.203 165.054672 16.908001 168.594727 0.624 173.524048 0.21 173.526611 0.34 175.039032 20.306 175.050232 1.097 188.07074 0.176 193.00827 0.547 193.049576 100.0 193.091385 0.66 193.101822 0.221 210.076218 5.935 211.059738 0.246 END IONS BEGIN IONS TITLE=CCMSLIB00010132767 PEPMASS=210.076 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=MCE-DRUG NAME=(RS)-MCPG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)(C(=O)O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=DNCAZYRLRMTVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132767 SCANS=3043 42.033733 0.557 43.017761 26.148001 43.019951 0.852 48.26347 0.239 51.022903 0.263 53.038433 0.964 55.017735 0.343 65.038292 0.481 77.038406 1.547 79.053947 4.33 91.053955 9.732 93.069633 0.98 95.048866 13.316 98.096405 0.351 101.038414 0.741 102.046204 1.751 103.037643 0.286 103.054039 64.017998 103.061073 1.179 103.066429 0.745 103.069756 0.496 103.074615 0.269 105.033272 1.671 105.044518 2.175 107.048836 0.237 119.039314 0.245 119.048935 5.114 121.06472 9.562 123.043938 0.356 129.033325 4.582 129.044342 0.543 131.049118 4.08 147.044006 35.313999 148.051514 0.49 149.059692 12.376 164.070557 1.574 165.038528 0.203 165.054657 12.326 168.594727 0.624 173.52359 0.21 173.526611 0.34 175.039062 16.459 193.00827 0.547 193.049576 100.0 193.091385 0.66 193.101822 0.221 210.076218 5.935 211.059738 0.246 END IONS BEGIN IONS TITLE=CCMSLIB00010132768 PEPMASS=210.076 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=MCE-DRUG NAME=(RS)-MCPG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)(C(=O)O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=DNCAZYRLRMTVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132768 SCANS=3044 42.033733 0.87 43.017742 40.845001 43.019951 1.332 43.02103 1.01 51.022903 0.411 53.038433 1.506 55.017735 0.535 65.038292 0.751 77.038406 2.416 79.053947 6.764 91.053955 15.201 93.069633 1.531 95.048866 20.799999 98.096581 0.302 101.038414 1.157 102.046204 2.735 103.037643 0.447 103.053955 100.0 103.061073 1.841 103.066429 1.164 103.069756 0.775 103.074615 0.421 105.03318 2.611 105.044518 3.397 107.048836 0.371 119.039314 0.382 119.048935 7.988 121.064568 2.344 123.043938 0.556 129.033325 7.157 129.044342 0.848 147.04393 55.161999 148.051514 0.766 164.070557 0.776 165.054626 1.422 175.038925 2.311 END IONS BEGIN IONS TITLE=CCMSLIB00010132769 PEPMASS=210.076 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=MCE-DRUG NAME=(RS)-MCPG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)(C(=O)O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=DNCAZYRLRMTVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132769 SCANS=3045 43.017952 0.726 48.26347 0.239 98.096397 0.331 103.054184 13.618 105.033623 0.207 121.064728 4.924 131.049103 3.638 147.044052 16.454 149.059677 10.464 164.070587 1.324 165.038528 0.203 165.054672 5.93 168.594513 0.624 173.52359 0.21 175.039078 11.224 193.007889 0.547 193.049561 100.0 193.0914 0.66 193.101822 0.221 210.076263 5.935 211.059967 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010132770 PEPMASS=210.076 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=MCE-DRUG NAME=(RS)-MCPG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)(C(=O)O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15) INCHIAUX=DNCAZYRLRMTVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132770 SCANS=3046 43.017921 2.666 98.096321 0.464 103.054169 35.105 105.033356 1.1 121.064735 12.631 131.049118 5.389 147.044052 45.543999 149.059692 16.348 164.070541 2.08 165.054657 16.281 168.595001 0.653 173.526611 0.45 175.039062 21.740999 193.008804 0.511 193.049591 100.0 193.09137 0.683 210.075958 1.517 211.05954 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010132771 PEPMASS=309.131 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=MCE-DRUG NAME=NECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 INCHIAUX=JADDQZYHOWSFJD-FLNNQWSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132771 SCANS=3047 40.01823 0.61 42.033875 0.095 43.01778 0.189 43.029121 0.301 44.013042 1.829 45.033501 0.147 45.044762 0.129 46.065098 0.218 53.997421 0.225 55.017818 0.073 55.029068 2.501 57.033367 1.031 58.960434 0.112 65.013374 5.977 66.021194 0.235 67.029007 7.019 71.012672 0.065 72.044273 1.475 73.028313 0.125 74.059799 0.12 74.928238 0.051 74.930763 10.117 74.933266 0.114 77.013336 0.678 79.029045 0.053 82.039925 1.06 83.012642 0.061 83.024025 0.041 85.02829 13.126 85.033508 0.236 85.037483 0.209 92.024231 13.376 92.026863 0.142 94.039932 4.49 98.096588 0.098 101.023155 0.146 102.054886 0.106 103.038803 0.235 109.050865 1.337 110.034805 0.092 112.050522 0.423 116.070503 0.126 119.030258 0.16 119.032959 0.361 119.035149 20.290001 119.037247 0.364 119.040123 0.184 135.053772 0.08 136.016769 0.088 136.037064 0.454 136.042206 0.369 136.049988 0.112 136.052139 0.073 136.056137 0.721 136.058823 0.595 136.061722 100.0 136.066544 0.728 136.070984 1.05 136.075058 0.055 136.080688 0.552 136.086197 0.491 136.093399 0.236 136.100311 0.144 136.974518 0.089 137.042816 0.253 137.045822 11.679 137.921295 0.164 148.061615 0.754 149.069458 0.076 149.701477 0.062 149.704681 0.086 149.70787 0.117 149.711426 0.15 149.714783 0.225 149.717987 0.204 149.721039 0.152 149.724396 0.141 149.727692 0.091 149.73082 0.064 152.944824 2.81 155.931702 0.116 156.065491 0.157 162.077316 0.216 170.955429 3.902 173.523849 0.127 173.526215 0.07 173.529083 0.118 174.076141 4.164 176.057144 0.113 177.064484 0.324 178.072372 0.438 188.96608 0.84 190.072418 0.121 208.083069 0.296 218.06752 0.23 230.959015 1.86 236.077957 1.722 248.96933 1.043 264.072815 4.422 309.130615 9.482 END IONS BEGIN IONS TITLE=CCMSLIB00010132772 PEPMASS=309.131 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=MCE-DRUG NAME=NECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 INCHIAUX=JADDQZYHOWSFJD-FLNNQWSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132772 SCANS=3048 43.01775 0.27 44.013031 2.607 46.06506 0.311 57.03336 1.469 58.960434 0.16 72.044273 2.102 74.059799 0.17 74.930695 9.781 85.02829 18.707001 85.033508 0.337 85.037483 0.297 94.039848 0.968 98.096588 0.14 101.023132 0.207 103.038803 0.335 116.070488 0.179 119.035103 1.93 136.016769 0.125 136.037064 0.648 136.042206 0.527 136.061707 100.0 136.07132 1.496 136.080688 0.787 136.086197 0.699 136.093399 0.336 136.100311 0.206 136.974518 0.127 137.045746 1.547 137.921356 0.234 148.06163 0.538 152.944916 4.005 156.065491 0.224 170.955521 5.561 173.529083 0.168 174.076157 5.935 176.05748 0.161 178.072495 0.407 188.96608 1.198 208.083221 0.359 218.067657 0.328 230.959015 2.651 236.078064 2.36 248.96933 1.487 264.072845 6.302 309.130615 13.514 END IONS BEGIN IONS TITLE=CCMSLIB00010132773 PEPMASS=309.131 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=MCE-DRUG NAME=NECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 INCHIAUX=JADDQZYHOWSFJD-FLNNQWSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132773 SCANS=3049 43.01775 0.274 44.013012 2.642 46.06506 0.315 57.03336 1.489 58.960434 0.162 72.044197 2.13 74.059799 0.173 74.930679 9.912 85.028198 18.566 85.033775 0.341 85.037483 0.301 94.039848 0.981 101.023323 0.21 103.038666 0.282 116.070488 0.182 119.035103 1.955 136.061691 100.0 136.07132 1.516 136.080627 0.797 136.086014 0.709 136.093353 0.277 136.100311 0.209 137.045746 1.568 137.921356 0.238 148.06163 0.545 152.944839 1.658 170.955612 1.65 176.0578 0.163 178.072586 0.412 188.966019 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010132774 PEPMASS=309.131 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=MCE-DRUG NAME=NECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 INCHIAUX=JADDQZYHOWSFJD-FLNNQWSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132774 SCANS=3050 44.013153 0.385 72.044373 1.21 74.930962 0.492 85.028381 18.707001 85.033127 0.239 98.096588 0.14 101.022881 0.154 103.038918 0.335 136.016769 0.125 136.03717 0.648 136.042252 0.527 136.061768 100.0 136.080719 0.544 136.086441 0.642 136.09343 0.336 136.974518 0.127 152.944946 4.005 156.066071 0.185 170.955551 5.561 173.529083 0.168 174.076233 3.312 176.057053 0.125 178.072418 0.267 188.966278 1.162 208.083221 0.359 218.067657 0.328 230.959091 0.745 236.078079 2.36 248.969437 0.198 264.073059 3.936 309.131165 1.884 END IONS BEGIN IONS TITLE=CCMSLIB00010132775 PEPMASS=309.131 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=MCE-DRUG NAME=NECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 INCHIAUX=JADDQZYHOWSFJD-FLNNQWSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132775 SCANS=3051 72.044426 0.394 85.028297 13.421 136.036911 0.516 136.04213 0.389 136.061676 100.0 136.080719 0.673 136.086121 0.629 136.09343 0.295 152.944901 2.006 156.065002 0.272 170.955399 3.875 174.076111 7.202 178.072388 0.214 188.965897 1.453 230.959 3.217 236.078018 1.08 248.969315 1.805 264.072693 7.648 309.130554 16.400999 END IONS BEGIN IONS TITLE=CCMSLIB00010132776 PEPMASS=506.109 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=MCE-DRUG NAME=Omipalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132776 SCANS=3052 56.23259 0.7 67.04158 0.366 68.049416 0.689 81.044632 0.678 93.04464 0.865 94.052521 0.32 95.060196 2.436 111.055069 1.948 122.04734 2.36 123.055107 8.985 124.063065 0.396 131.060287 0.514 132.06813 0.928 139.050018 1.211 149.709396 0.545 149.711563 0.554 149.713287 1.928 149.716202 1.957 149.718933 1.289 149.721695 0.456 149.725662 0.327 149.735504 0.358 154.064941 0.362 155.060196 0.417 170.060211 0.44 170.070953 0.346 173.521484 1.275 173.524399 1.502 173.526779 0.715 173.53215 1.0 177.057281 0.35 178.06514 0.896 179.060394 2.853 179.072983 0.307 180.068146 0.957 181.075851 0.468 182.071182 0.464 182.083786 0.404 190.065109 0.812 191.060165 0.448 191.072861 0.961 192.068085 0.919 192.08078 0.732 193.076202 0.442 202.065125 0.966 203.060471 0.429 203.072861 0.51 204.0681 0.66 204.080811 0.715 205.075974 2.116 206.071335 6.457 206.083847 0.706 207.079178 7.026 207.091232 0.402 208.087112 7.459 214.065186 0.814 215.060486 1.545 215.073166 0.373 216.068314 1.411 216.080887 0.474 217.076172 2.143 218.07132 0.881 218.083969 1.879 219.079239 1.325 219.091721 3.153 220.075897 0.351 220.087128 0.908 221.070999 0.471 222.102615 0.434 227.060486 0.428 227.072906 0.312 228.068253 0.979 228.080811 0.653 229.076172 5.048 230.071381 1.457 230.084015 1.496 231.079178 2.17 231.091736 0.588 232.086975 6.848 233.094757 0.61 234.102753 0.458 239.060501 0.385 240.068207 0.84 241.063461 0.929 241.075974 0.925 242.071304 2.135 242.083954 0.975 243.079193 2.956 243.09166 1.183 244.087036 10.243 245.071213 0.346 245.082199 1.794 245.094818 1.787 246.089951 0.903 246.1026 10.006 249.090088 0.893 250.097519 1.107 253.07605 0.71 254.071274 3.135 254.083939 0.509 255.079056 2.107 255.090881 1.04 256.074493 0.4 256.086945 5.93 257.082153 1.761 257.094757 2.5 258.089996 2.181 258.101868 1.484 259.098053 4.613 260.081665 0.518 260.104614 0.394 261.113861 1.12 266.071167 0.641 267.079224 0.707 268.074493 1.044 268.086884 0.434 269.082336 3.449 270.090057 1.711 270.102661 0.763 271.097992 7.73 271.109741 0.353 272.105988 3.787 272.118561 0.324 273.113708 7.245 274.097809 6.668 275.106049 1.611 279.066223 0.335 280.074554 0.332 281.082275 1.849 282.09024 2.693 283.098206 8.993 284.09317 0.535 284.105713 1.92 285.089966 0.49 285.100891 0.338 285.113647 1.697 286.098236 1.052 286.109009 30.642 287.105286 1.506 296.093048 0.771 297.100922 1.116 298.109009 11.219 299.092804 1.131 299.11676 16.538 300.103485 0.424 300.124481 53.057999 301.10849 13.261 301.132233 1.823 310.108978 3.672 311.092834 0.994 311.117249 3.678 313.107605 1.323 314.103699 4.838 328.119476 48.613998 329.127197 100.0 506.109131 32.140999 END IONS BEGIN IONS TITLE=CCMSLIB00010132777 PEPMASS=506.109 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=MCE-DRUG NAME=Omipalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132777 SCANS=3053 56.23259 0.7 95.060127 2.436 111.05497 1.948 122.047356 2.36 123.055099 8.985 139.049957 1.211 173.520599 1.275 173.53215 1.0 206.071411 2.904 207.079269 7.026 208.087158 7.459 220.087677 0.861 230.084 1.01 232.087082 1.495 244.087601 3.411 246.102875 1.785 249.090424 0.893 250.097534 1.107 255.090027 1.04 256.087616 2.526 257.094818 2.5 258.100769 1.484 259.099152 2.464 261.114136 1.12 269.082886 1.565 271.098267 5.007 272.10675 3.787 273.114349 6.121 274.0979 6.668 275.106049 1.611 281.082275 0.817 282.091278 1.0 283.098785 8.993 284.105682 1.92 285.113861 1.181 286.109161 30.642 287.105133 0.971 298.109467 10.868 299.117004 16.538 300.124817 41.696999 301.108887 9.553 310.109222 3.672 311.117249 3.678 313.107605 1.323 314.103729 4.838 328.119659 48.613998 329.127228 100.0 506.109131 32.140999 END IONS BEGIN IONS TITLE=CCMSLIB00010132778 PEPMASS=506.109 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=MCE-DRUG NAME=Omipalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132778 SCANS=3054 95.060112 5.841 111.05497 4.671 122.047287 5.661 123.055046 13.842 139.049866 2.903 206.071411 6.965 207.079315 16.85 208.087219 15.03 220.087677 2.065 230.084 2.423 232.087082 3.586 244.087601 8.181 246.102875 4.282 249.090424 2.142 250.097794 2.654 255.090027 2.494 256.087524 6.059 257.094635 5.997 258.100769 3.558 259.099152 5.91 261.114136 2.686 269.082886 3.753 271.098389 12.009 272.106628 9.082 273.114441 14.679 274.097992 15.992 275.10556 1.879 281.082275 1.959 282.091278 2.399 283.098755 21.568001 284.105499 3.74 285.113861 2.833 286.109314 73.487 287.105133 2.329 298.109406 26.065001 299.117584 17.645 300.125031 100.0 301.109039 22.91 310.109467 8.806 311.118958 3.176 313.107788 2.891 314.104034 3.907 328.120117 86.836998 329.127686 27.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010132779 PEPMASS=506.109 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=MCE-DRUG NAME=Omipalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132779 SCANS=3055 56.23259 1.305 173.53215 1.863 328.118469 2.033 329.127258 100.0 506.109131 59.872002 END IONS BEGIN IONS TITLE=CCMSLIB00010132780 PEPMASS=506.109 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=MCE-DRUG NAME=Omipalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132780 SCANS=3056 95.06015 1.405 111.054977 0.77 122.047447 1.724 123.05513 8.985 139.050079 1.023 173.520599 1.275 207.079224 5.142 208.087097 7.459 250.09726 1.056 256.087952 0.733 257.095337 0.918 271.097382 0.696 272.107269 1.014 273.114075 2.038 274.097687 2.598 275.106293 1.611 283.098846 2.711 284.105804 1.92 286.108673 9.618 287.105103 0.969 298.109741 2.52 299.11676 16.538 300.124573 37.780998 301.108704 8.373 310.108765 2.123 311.116638 3.678 313.107422 1.323 314.103607 4.838 328.119354 48.613998 329.127167 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132781 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132781 SCANS=3057 41.038612 0.289 42.033901 0.094 43.017899 0.219 51.022915 0.453 52.018257 0.079 53.038593 0.381 54.010002 0.158 55.01783 0.139 55.054237 0.262 56.049465 0.635 63.022888 0.117 64.01812 0.21 65.038521 59.932999 65.041138 0.312 66.03376 0.399 66.046371 0.13 67.041588 0.349 77.038506 0.123 78.033768 0.515 80.049431 0.176 83.049118 0.149 84.044342 0.088 90.014893 2.163 90.033768 0.079 91.041656 0.088 92.049377 16.114 92.051971 0.168 93.057068 1.065 94.039917 0.1 94.05246 0.322 94.065086 0.645 95.04908 0.243 96.044281 0.779 103.041573 0.264 104.049385 0.969 105.044594 0.29 105.057182 0.129 107.059929 0.301 108.044281 0.123 109.075806 2.578 110.05542 0.266 110.059944 62.089001 110.063522 0.643 110.065727 0.258 112.064278 0.142 117.02578 5.329 118.052322 0.383 119.060112 1.962 120.044312 0.102 120.067963 0.808 121.070747 0.573 121.07579 100.0 121.078194 1.106 121.081108 0.697 121.085312 0.857 121.091087 0.732 121.095642 0.448 122.059952 0.309 131.036423 0.338 132.036667 0.164 132.044296 0.637 133.052094 0.686 136.024246 0.445 136.086502 0.211 137.032043 0.709 144.055557 1.34 145.06337 2.765 146.047363 0.206 146.071136 0.83 147.055191 2.659 148.063004 0.611 149.707443 0.191 149.711548 0.137 149.713638 0.351 149.7164 0.539 149.718842 0.266 149.720551 0.193 150.054901 0.336 160.05043 0.121 163.035141 1.548 172.050568 0.218 172.074295 0.125 173.058395 3.145 173.082199 0.331 173.521011 0.321 173.523483 0.379 173.526337 0.347 173.529099 0.199 174.066208 2.226 178.046204 0.174 179.060272 0.103 185.082184 0.181 194.058762 0.107 195.025009 0.372 195.066528 0.306 198.046097 0.195 199.041641 0.119 199.053375 1.941 201.07695 0.104 206.07132 0.164 207.07901 0.138 210.077454 0.266 212.047913 0.193 212.093201 0.315 214.064987 0.125 215.07309 0.119 218.052643 0.321 220.061798 0.119 221.063385 0.141 222.077484 0.409 223.061783 0.128 225.057037 0.098 229.069626 0.11 231.047501 0.086 233.063354 0.133 240.068115 0.47 241.06955 0.261 241.075912 0.255 242.083725 0.285 244.05513 0.095 245.063461 0.508 253.06955 0.373 254.077438 0.183 260.074249 0.745 261.082062 0.555 262.090027 0.14 264.061737 0.156 265.069611 0.26 266.064697 0.132 266.077301 0.106 267.072754 0.17 268.062988 0.251 270.078552 0.139 273.05835 0.119 280.080627 1.35 281.088409 2.167 282.09613 0.29 286.108795 0.238 288.069244 0.548 289.077118 0.512 290.084869 2.398 291.093048 0.241 293.064697 0.213 300.124756 0.185 308.0755 3.313 309.08316 11.167 310.091003 7.472 321.083405 0.347 328.118439 0.27 329.126129 0.596 330.127563 0.377 331.130859 0.29 368.12851 0.185 369.13327 0.652 389.140228 0.249 397.104095 0.244 429.152405 0.502 508.137054 9.157 END IONS BEGIN IONS TITLE=CCMSLIB00010132782 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132782 SCANS=3058 65.038277 1.118 92.049034 0.871 93.056885 2.239 107.059792 0.633 109.075485 2.134 110.05954 6.886 118.05191 0.667 119.059822 4.125 120.067665 1.698 121.075485 100.0 121.085281 1.801 121.091087 1.538 121.095642 0.941 136.086502 0.444 173.058212 0.942 173.520462 0.674 173.523468 0.713 173.529099 0.417 199.053314 4.08 212.047913 0.407 242.083603 0.42 281.088165 1.368 286.108795 0.499 290.084869 1.921 291.093048 0.507 293.064545 0.448 300.124756 0.388 308.075623 4.151 309.08316 23.245001 310.091156 13.608 321.083405 0.73 328.118439 0.568 329.126129 1.252 330.127563 0.792 331.130859 0.609 368.12851 0.39 369.13327 1.37 389.140228 0.523 397.104095 0.513 429.152405 1.056 508.137054 19.247 END IONS BEGIN IONS TITLE=CCMSLIB00010132783 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132783 SCANS=3059 65.038277 1.434 92.049034 1.117 93.056854 2.87 107.059792 0.812 109.0755 1.472 110.059525 8.827 118.052025 0.855 119.059814 5.288 120.067596 1.581 121.075455 100.0 121.08535 1.906 121.091026 1.485 121.095604 0.952 136.086502 0.569 173.058212 1.208 173.521088 0.811 242.083435 0.539 281.088165 1.753 286.108795 0.64 290.084869 2.463 293.064545 0.574 308.07547 5.322 309.083008 14.723 310.091095 16.662001 328.118774 0.697 368.12851 0.5 369.133575 0.64 397.105072 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010132784 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132784 SCANS=3060 121.075508 17.948 173.519882 3.501 199.053284 10.939 329.125885 4.257 429.152618 3.147 508.137054 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132785 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132785 SCANS=3061 93.056969 0.797 109.075478 2.134 110.05957 1.967 118.051781 0.564 119.059845 1.711 120.067711 1.698 121.075508 100.0 121.085228 1.801 121.091133 1.538 121.095673 0.941 173.523468 0.713 173.529099 0.417 199.053329 4.08 212.047913 0.407 242.083771 0.395 291.093048 0.507 300.124756 0.388 308.076813 0.44 309.083252 23.245001 310.091248 13.608 321.083405 0.73 328.118134 0.568 329.126312 1.252 330.127563 0.792 331.130859 0.609 369.133148 1.37 389.140228 0.523 397.103363 0.513 429.152283 1.056 508.136932 0.495 END IONS BEGIN IONS TITLE=CCMSLIB00010132786 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132786 SCANS=3062 65.038277 1.434 92.049034 1.117 93.056854 2.87 107.059792 0.812 109.0755 1.472 110.059509 8.827 118.052025 0.855 119.059814 5.288 120.067596 1.581 121.075432 100.0 121.08535 1.906 121.091026 1.485 121.095604 0.952 136.086502 0.569 173.058212 1.208 242.083435 0.539 281.088165 1.753 286.108795 0.64 290.084869 2.463 293.064545 0.574 308.075378 5.322 309.083008 14.723 310.091064 16.662001 328.118774 0.697 368.12851 0.5 369.133575 0.64 397.105072 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010132787 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132787 SCANS=3063 121.075508 17.948 173.519882 3.501 199.053284 10.939 329.125885 4.257 429.152618 3.147 508.137024 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132788 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132788 SCANS=3064 93.056969 0.797 109.075478 2.134 110.05957 1.967 118.051781 0.564 119.059845 1.711 120.067711 1.698 121.07547 100.0 121.085228 1.801 121.091133 1.538 121.095673 0.941 173.523468 0.713 199.053314 4.08 212.047913 0.407 242.083771 0.395 291.093048 0.507 300.124756 0.388 308.076813 0.44 309.083221 23.245001 310.091187 13.608 321.083405 0.73 328.118134 0.568 329.126312 1.252 330.127563 0.792 331.130859 0.609 369.133148 1.37 389.140228 0.523 397.103363 0.513 429.152283 1.056 508.136932 0.495 END IONS BEGIN IONS TITLE=CCMSLIB00010132789 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132789 SCANS=3065 40.018215 0.261 41.026035 4.784 42.033863 22.341999 43.041676 0.505 44.049503 1.253 45.03352 0.942 54.03381 0.414 55.017853 0.247 55.054222 0.642 56.049454 39.618999 57.033482 0.834 57.057259 0.143 60.044388 0.206 63.022858 0.2 65.038536 0.21 67.041649 0.196 69.044662 1.558 70.028664 40.768002 70.030891 0.449 70.065063 0.409 71.060303 2.094 72.044304 0.22 72.080711 0.225 80.049393 1.03 82.065041 1.168 87.055199 0.787 88.075371 0.914 89.038467 0.38 91.054153 0.792 98.059975 0.138 99.055191 43.650002 99.058388 0.554 100.039246 0.271 100.075577 1.545 103.054123 1.108 105.069756 0.41 107.049065 1.554 113.070839 3.167 114.054871 13.605 115.054123 0.385 117.069778 0.474 119.049065 0.48 121.064674 0.546 121.075729 0.441 125.070816 2.889 126.054863 0.898 131.048981 0.186 133.064713 0.4 139.086365 0.145 143.07518 0.246 143.08139 49.208 143.083908 0.699 143.087463 0.415 144.056824 0.569 145.064682 6.199 149.059647 1.164 149.704376 0.209 149.712509 0.361 149.715912 1.05 149.718369 0.273 149.725357 0.302 149.731979 0.18 155.081375 0.554 157.087158 0.237 157.097092 100.0 157.104767 0.72 159.055206 0.294 159.080353 0.236 161.059586 0.38 161.091995 0.234 163.075333 0.581 173.091995 0.235 173.515152 0.295 173.521881 0.376 173.524521 0.602 173.526703 0.258 173.530746 0.392 179.070282 0.219 185.09198 0.166 187.075317 2.043 199.107574 0.39 205.085907 0.729 217.1185 0.616 231.112839 0.557 249.123154 0.379 273.123596 2.503 291.134064 12.243 309.144714 4.136 347.159973 0.237 365.170685 2.957 423.213715 0.849 510.282471 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010132790 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132790 SCANS=3066 56.049191 3.557 70.028458 12.121 88.075371 5.746 99.055016 40.410999 100.07534 1.913 113.070671 1.877 114.054718 11.091 121.075729 2.774 125.070686 5.559 143.081406 85.690002 145.064545 8.318 157.097076 100.0 173.515152 1.858 173.526215 3.715 173.530746 2.468 273.125153 1.905 291.13504 7.242 309.145721 10.768 365.171631 7.818 423.213715 5.341 510.282471 8.205 END IONS BEGIN IONS TITLE=CCMSLIB00010132791 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132791 SCANS=3067 56.049191 3.557 70.028458 12.121 88.075432 4.945 99.055016 40.410999 100.07534 1.913 113.070671 1.877 114.054718 11.091 121.075699 2.774 125.070686 5.559 143.081421 85.690002 145.064545 8.318 157.097092 100.0 173.515167 1.83 END IONS BEGIN IONS TITLE=CCMSLIB00010132792 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132792 SCANS=3068 88.075325 9.079 99.054985 9.671 121.075768 2.934 143.08139 55.570999 157.097076 100.0 173.515137 2.936 173.526215 5.87 273.125153 3.009 291.13504 11.443 309.145874 17.014 365.171844 12.353 423.214264 7.536 510.28302 4.473 END IONS BEGIN IONS TITLE=CCMSLIB00010132793 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132793 SCANS=3069 143.081436 23.577999 157.096954 100.0 173.530746 18.954 309.14502 19.058001 365.171082 20.940001 423.213257 41.016998 510.282257 63.008999 END IONS BEGIN IONS TITLE=CCMSLIB00010132794 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132794 SCANS=3070 70.028496 19.052 88.0755 9.034 99.055077 48.068001 114.054626 11.537 143.081497 84.783997 145.064453 8.695 157.097076 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132795 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132795 SCANS=3071 143.081512 55.259998 157.09726 100.0 173.526215 19.007999 291.135132 14.094 309.145844 23.346001 365.171814 19.351999 423.212494 10.736 END IONS BEGIN IONS TITLE=CCMSLIB00010132796 PEPMASS=510.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Landiolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 INCHIAUX=WMDSZGFJQKSLLH-RBBKRZOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132796 SCANS=3072 157.097031 100.0 173.530746 52.667 309.145599 39.854 510.282593 98.575996 END IONS BEGIN IONS TITLE=CCMSLIB00010132797 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132797 SCANS=3073 42.033855 0.567 44.0494 4.496 46.065056 11.623 72.044212 100.0 72.048203 1.957 72.051308 1.665 79.054024 6.48 94.06501 9.289 95.07283 3.061 96.073914 0.941 96.080582 21.018 100.075249 1.202 107.048958 9.707 112.021385 11.118 114.037033 1.442 122.059837 5.069 124.07547 10.971 128.052704 1.382 129.021225 8.882 130.005341 4.744 139.08638 2.147 149.705765 0.715 149.709686 0.586 149.711807 0.932 149.713928 2.229 149.717087 3.007 149.718857 1.428 149.721024 0.961 149.72879 0.705 152.106842 44.117001 153.047974 53.865002 155.000565 47.007 155.02713 3.511 155.063675 6.613 156.011063 1.037 158.026962 4.143 167.081558 1.476 167.117996 2.819 169.133423 10.296 173.517487 1.389 173.519867 1.639 173.52359 2.04 173.526367 1.888 177.048447 1.623 182.995743 2.664 190.068863 4.745 195.112885 7.57 198.069733 2.346 199.053696 15.354 205.079559 8.466 217.121399 1.0 232.090836 6.338 233.074951 8.372 248.122147 2.399 250.101562 2.931 260.085419 2.226 261.069153 2.219 262.100647 0.951 275.133331 2.751 276.081451 2.768 276.116913 14.332 278.132996 1.222 303.129028 1.496 304.111542 0.9 305.143158 1.605 306.127319 0.618 323.15329 1.791 348.185059 5.4 349.168976 11.192 351.12088 1.547 366.14093 1.011 366.195587 42.917999 376.179657 1.826 505.141571 0.981 548.183838 38.979 END IONS BEGIN IONS TITLE=CCMSLIB00010132798 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132798 SCANS=3074 44.049381 4.496 46.065029 11.623 72.044151 100.0 72.048676 1.957 72.051308 1.665 79.05397 6.48 94.064911 7.759 95.072777 1.605 96.073914 0.941 96.080536 21.018 100.075249 1.202 107.04892 9.707 112.021362 11.118 114.037033 1.442 122.059799 5.069 124.075455 10.971 128.052704 1.382 129.021225 8.882 130.005341 4.744 139.08638 2.147 152.106796 44.117001 153.047958 53.865002 155.000565 47.007 155.02713 3.511 155.063675 6.613 156.011063 1.037 158.026962 4.143 167.081558 1.476 167.117996 2.819 169.133408 10.296 173.517487 1.389 173.519867 1.639 173.524887 1.688 177.048538 1.623 182.995743 2.664 190.068863 4.745 195.112885 7.57 198.069839 2.346 199.053726 15.354 205.07959 8.466 217.121399 1.0 232.090836 6.338 233.075012 8.372 248.122391 2.399 250.101562 2.931 260.085419 2.226 261.069092 2.219 262.100647 0.951 275.133331 2.751 276.081451 2.768 276.117096 14.332 278.132996 1.222 303.129028 1.496 305.143158 1.605 323.15329 1.791 348.184906 2.128 349.168976 6.409 351.12088 1.547 366.14093 1.011 366.195648 42.917999 376.179657 1.826 505.141571 0.981 548.183838 38.979 END IONS BEGIN IONS TITLE=CCMSLIB00010132799 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132799 SCANS=3075 44.049381 4.496 46.065029 11.623 72.044151 100.0 72.048676 1.957 72.051308 1.665 79.05397 6.48 94.064911 7.759 95.072777 1.605 96.073914 0.941 96.080536 21.018 100.075249 1.202 107.04892 9.707 112.021362 11.118 114.037033 1.442 122.059799 5.069 124.075455 10.971 128.052704 1.382 129.021225 8.882 130.005341 4.744 139.08638 2.147 152.106857 44.117001 153.047958 53.865002 155.000565 47.007 155.02713 3.511 155.063675 6.613 156.011063 1.037 158.026962 4.143 167.081558 1.476 167.117996 2.819 169.133606 10.296 173.517487 1.389 177.048538 1.623 182.995743 2.664 190.068863 4.745 195.112885 7.57 198.069839 2.346 199.053726 15.354 205.07959 8.466 217.121399 1.0 232.090836 6.338 233.075012 8.372 248.122391 2.399 250.101562 2.931 260.085419 2.226 261.069092 2.219 262.100647 0.951 275.133331 2.751 276.081451 2.768 276.117096 14.332 278.132996 1.222 303.129028 1.496 305.143158 1.605 END IONS BEGIN IONS TITLE=CCMSLIB00010132800 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132800 SCANS=3076 152.106491 4.55 169.132782 2.141 173.524887 3.933 348.184814 2.687 349.168762 5.366 351.121826 2.456 366.14093 2.355 366.195618 100.0 376.179321 2.28 548.183838 90.82 END IONS BEGIN IONS TITLE=CCMSLIB00010132801 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132801 SCANS=3077 152.106491 17.860001 169.133026 9.226 173.519867 3.878 323.15329 4.238 348.184937 5.035 349.169037 15.166 351.120239 3.661 366.195679 100.0 376.17984 4.322 505.141571 2.322 548.18396 25.368 END IONS BEGIN IONS TITLE=CCMSLIB00010132802 PEPMASS=371.015 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=MCE-DRUG NAME=azosemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1 INCHI=InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) INCHIAUX=HMEDEBAJARCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132802 SCANS=3078 44.979385 12.13 53.038589 34.085999 68.979317 2.795 97.010536 100.0 129.138718 2.861 134.978668 4.232 149.718903 4.072 152.989197 4.592 173.519577 2.878 173.523178 3.661 226.123352 2.757 232.947006 5.176 250.956039 3.111 END IONS BEGIN IONS TITLE=CCMSLIB00010132803 PEPMASS=371.015 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=MCE-DRUG NAME=azosemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1 INCHI=InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) INCHIAUX=HMEDEBAJARCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132803 SCANS=3079 53.038517 7.627 97.010452 100.0 129.138718 6.747 134.978668 9.98 149.718903 9.602 152.989197 10.828 173.519577 6.786 173.523178 8.632 226.123352 6.502 232.947006 12.205 250.956039 7.336 END IONS BEGIN IONS TITLE=CCMSLIB00010132804 PEPMASS=371.015 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=MCE-DRUG NAME=azosemide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1 INCHI=InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) INCHIAUX=HMEDEBAJARCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132804 SCANS=3080 97.01046 100.0 149.718903 10.965 250.956039 8.378 END IONS BEGIN IONS TITLE=CCMSLIB00010132805 PEPMASS=371.015 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=MCE-DRUG NAME=azosemide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1 INCHI=InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) INCHIAUX=HMEDEBAJARCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132805 SCANS=3081 53.038517 8.373 97.010422 100.0 134.978668 10.956 152.989197 11.887 173.519577 7.45 END IONS BEGIN IONS TITLE=CCMSLIB00010132806 PEPMASS=371.015 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=MCE-DRUG NAME=azosemide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1 INCHI=InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) INCHIAUX=HMEDEBAJARCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132806 SCANS=3082 97.010468 100.0 129.138718 6.747 173.523178 8.632 226.123352 6.502 232.947006 12.205 END IONS BEGIN IONS TITLE=CCMSLIB00010132807 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132807 SCANS=3083 42.03389 1.613 43.041714 1.042 44.049538 7.087 45.23278 0.433 45.235111 0.613 50.015141 0.753 51.022949 11.941 52.030773 0.29 53.038586 2.344 54.010006 0.247 54.046406 2.969 55.017574 9.19 56.049496 1.744 58.065063 21.719999 62.015091 0.833 63.022903 12.281 64.030716 9.483 67.05423 0.245 69.03315 1.776 70.064964 1.406 72.080696 0.371 74.015083 0.639 75.022835 0.309 76.030708 1.463 77.038513 21.188 77.041077 0.264 79.054123 3.672 81.033424 1.186 89.038559 0.267 92.025604 29.424999 92.028999 0.359 92.036827 1.441 95.049057 33.977001 95.05262 0.359 97.01049 0.451 98.083496 0.928 98.096199 0.454 99.091431 2.125 101.107109 52.104 101.110313 0.773 101.11232 0.204 101.114349 0.799 102.046303 8.452 105.04467 5.634 107.049103 1.572 110.039932 0.252 111.047539 0.832 115.054146 0.482 116.049438 0.263 125.059547 7.964 130.041016 1.061 130.065201 0.242 131.060425 0.433 134.059906 0.225 135.037888 0.621 135.043854 100.0 135.046402 0.649 135.048767 0.89 135.051926 0.308 135.055069 4.901 135.061905 0.711 135.067978 0.662 139.054214 0.323 140.049469 0.568 141.138199 3.544 142.065109 0.341 143.060333 0.415 146.016266 1.375 149.702194 0.335 149.706894 0.621 149.712845 0.783 149.716507 1.661 149.721268 0.886 149.726135 0.548 149.730713 0.386 149.735168 0.208 154.065109 0.592 156.000778 0.677 156.055527 0.225 156.996307 1.085 157.063568 0.248 167.072556 0.634 168.055725 0.66 169.03978 0.214 169.076111 0.205 170.060013 0.514 171.012054 0.316 173.514648 0.444 173.518402 0.691 173.521378 0.32 173.522964 0.846 173.525955 0.781 173.528564 0.77 173.531982 0.454 174.091278 0.461 179.060516 0.478 180.964615 3.47 182.016373 1.529 182.096008 1.309 183.091782 0.971 186.033981 0.229 188.049637 0.227 194.071655 0.428 206.040054 0.314 207.091125 0.771 208.086884 3.466 208.959656 4.64 209.070496 0.584 209.107132 0.451 210.09111 1.235 212.049591 0.345 212.081848 0.218 215.060608 0.285 218.071426 0.231 219.078735 0.427 221.070847 0.44 221.128326 1.259 222.066666 0.193 234.066055 1.392 234.102814 0.541 235.087006 0.411 237.102188 2.246 246.066544 0.701 247.073685 1.324 250.077667 0.22 262.097534 1.861 276.080566 0.472 277.088928 0.954 278.072083 0.501 296.038635 0.306 303.103821 0.233 311.049561 0.972 312.058014 0.432 313.065308 1.759 314.049072 1.277 317.118713 0.4 331.098389 0.614 339.080933 0.227 343.099213 0.263 351.080414 1.433 353.096436 8.707 354.080566 0.48 367.075409 8.504 379.075806 4.024 391.076355 2.272 407.107117 32.626999 429.080933 1.524 507.206543 3.44 END IONS BEGIN IONS TITLE=CCMSLIB00010132808 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132808 SCANS=3084 45.23278 0.615 45.235111 0.871 55.017555 13.059 58.064816 7.583 69.03315 2.524 70.064758 1.158 77.038269 0.906 79.053864 0.836 92.025238 1.238 95.048653 3.813 97.01049 0.641 98.083496 1.318 98.096199 0.645 99.091202 2.451 101.106903 56.556 101.114349 1.136 102.045914 2.482 105.044609 0.864 111.047211 1.182 125.059212 3.737 130.040878 1.508 135.04361 100.0 135.054855 2.746 135.061905 1.011 135.067978 0.941 141.138199 5.035 146.016159 1.953 156.000595 0.827 167.072556 0.901 173.514648 0.63 173.518402 0.982 173.528564 1.094 173.531982 0.645 174.091278 0.654 180.964447 4.93 182.016373 2.172 182.096008 1.86 183.091782 1.38 207.091125 1.095 208.086838 4.925 208.959518 6.594 209.070496 0.83 209.107132 0.64 210.09111 1.755 219.078735 0.607 221.070847 0.625 221.128326 1.79 234.066025 1.978 234.102814 0.769 235.087006 0.584 237.102188 3.191 246.06662 0.996 247.073685 1.881 262.097534 2.644 278.071503 0.712 311.049438 0.616 312.058777 0.615 313.065582 2.5 314.049042 1.815 317.118713 0.568 331.098145 0.873 351.080414 2.037 353.096436 12.372 354.080566 0.682 367.075439 12.084 379.075806 5.717 391.076355 3.229 407.107117 46.361 429.080933 2.165 507.206543 4.888 END IONS BEGIN IONS TITLE=CCMSLIB00010132809 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132809 SCANS=3085 55.017555 17.517 58.0648 10.172 69.033104 3.385 70.064758 1.554 77.038269 1.216 79.053864 1.121 92.025238 1.66 95.048653 5.115 98.083382 1.768 98.096199 0.865 99.091248 3.288 101.10688 50.48 101.114563 1.176 102.045914 3.33 105.044609 1.159 111.047211 1.586 125.059212 5.013 130.040878 2.023 135.043579 100.0 135.055176 3.683 135.06813 1.102 141.138062 3.22 146.016159 2.62 156.000595 1.109 167.072556 1.209 173.518402 1.317 174.091278 0.878 180.964447 6.614 182.016373 2.914 182.096008 2.495 183.091782 1.851 207.091125 1.469 208.086838 6.607 208.959488 8.845 209.070496 1.113 209.107132 0.859 210.09111 2.354 219.078735 0.814 221.070847 0.838 234.066025 2.653 234.102814 1.031 235.087006 0.783 237.102203 2.85 246.06662 1.336 247.073685 2.524 262.097534 3.546 278.071503 0.955 311.049438 0.826 312.058777 0.824 313.065582 3.353 314.049042 2.434 317.118713 0.762 331.098145 1.171 351.080414 2.732 353.096466 16.596001 354.080566 0.915 367.07547 10.754 379.075836 7.669 391.076355 4.331 407.107086 4.683 END IONS BEGIN IONS TITLE=CCMSLIB00010132810 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132810 SCANS=3086 45.23278 0.615 45.235195 0.871 58.064896 1.45 69.033211 1.89 97.01049 0.641 98.083595 1.222 99.091232 1.107 101.106956 56.556 101.114212 1.136 135.043686 100.0 135.054306 1.615 135.067841 0.941 141.138321 5.035 173.514648 0.63 173.531982 0.645 208.959671 5.616 221.128357 1.79 237.102158 3.191 353.096344 2.033 367.07547 12.084 379.075592 0.773 407.107117 46.361 END IONS BEGIN IONS TITLE=CCMSLIB00010132811 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132811 SCANS=3087 45.235004 0.915 98.083519 1.488 99.090965 0.838 101.106842 50.331001 101.114296 1.027 135.043533 100.0 135.054901 1.215 135.061905 1.414 141.138123 6.846 173.528564 1.53 208.959198 3.051 221.128281 1.987 237.102295 0.998 367.075317 7.519 407.107147 46.707001 429.080933 3.028 507.206543 6.836 END IONS BEGIN IONS TITLE=CCMSLIB00010132812 PEPMASS=302.117 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=MCE-DRUG NAME=172889-27-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 INCHI=InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) INCHIAUX=PBBRWFOVCUAONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132812 SCANS=3088 43.02916 0.373 45.044807 0.288 46.995117 0.2 51.022968 0.08 53.002262 0.072 55.029133 1.451 55.934391 0.178 57.069931 0.132 61.007301 0.081 61.010708 0.195 61.511204 0.193 61.514351 0.203 62.015087 0.076 62.018379 1.085 63.022903 0.119 64.018158 0.235 65.013458 0.062 67.029068 0.24 70.03997 0.318 72.937302 0.129 72.983902 0.16 75.022903 0.602 82.03997 0.366 86.015076 0.121 86.99968 0.079 87.022957 0.061 88.01812 0.27 88.030708 0.102 89.038536 0.072 90.033813 0.162 93.033493 0.156 96.983894 0.124 100.018272 0.065 102.033829 0.125 104.049568 0.069 110.999619 0.155 111.044075 0.242 112.007431 0.552 112.018135 0.161 112.030754 0.064 113.025894 0.055 114.033813 2.531 115.041573 0.163 118.052612 0.069 118.92482 0.118 119.060379 0.076 120.044395 0.111 122.999588 0.18 125.015091 0.07 126.010529 0.104 127.018349 0.067 128.049515 0.185 129.010147 1.652 129.044678 0.424 129.057312 0.132 130.039978 0.175 131.060455 0.109 132.044342 0.114 133.947968 0.132 134.060043 0.063 134.956131 0.237 137.002655 0.362 137.015167 0.148 138.010498 1.218 138.033813 0.817 139.005768 1.436 139.029068 3.385 139.041641 0.196 140.037003 0.077 141.044724 0.841 141.057358 0.104 142.039963 0.063 142.052567 0.614 146.999588 0.222 147.994812 0.226 149.015305 0.692 149.713791 0.17 149.716187 0.263 149.718704 0.092 150.010559 2.268 151.018387 0.171 153.021484 0.49 155.060287 0.588 156.044312 0.116 156.055618 0.539 156.068222 0.458 157.039673 0.743 157.052216 0.342 157.063507 0.162 159.055344 0.694 161.9431 0.242 163.006027 0.07 164.001129 0.096 164.026215 0.374 165.021561 0.093 165.044846 0.773 166.005539 0.638 166.040054 4.212 166.052734 2.165 167.035339 0.21 167.047882 0.502 168.021439 0.085 168.055573 0.1 169.050934 0.131 169.063461 0.161 173.522141 0.158 173.524216 0.157 173.526337 0.09 174.010666 7.034 175.00592 0.923 175.050171 0.113 176.013763 0.063 177.021545 5.098 179.954666 0.136 182.071625 0.08 183.060989 0.121 183.066696 0.125 183.079269 3.427 184.050674 3.773 184.063248 0.089 184.074478 1.304 185.045975 0.261 187.005875 0.233 191.03714 0.39 192.021164 0.185 192.032257 0.112 192.043152 0.3 193.016327 0.065 193.05101 4.438 194.046204 1.652 194.058807 0.777 195.032028 0.08 201.021423 0.202 202.016815 1.861 204.032501 4.412 207.066681 0.076 210.042953 0.156 210.077896 0.401 211.061646 6.729 211.085098 0.356 213.137436 0.136 219.043472 5.498 220.027481 0.222 221.057297 0.215 222.043274 0.169 223.944214 1.138 229.014511 0.082 229.027756 14.207 245.046188 0.075 245.978424 0.166 245.995148 0.747 246.007156 0.697 246.014099 0.075 246.022614 0.081 246.030762 0.133 246.03476 0.184 246.039261 0.527 246.042572 0.474 246.054352 100.0 246.066086 0.401 246.069244 0.606 246.073227 0.213 246.077789 0.084 246.081757 0.1 246.101639 0.35 246.114426 0.654 246.131393 0.26 247.038361 1.671 302.037048 0.204 302.055939 0.228 302.085968 0.468 302.117737 30.138 302.198059 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010132813 PEPMASS=302.117 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=MCE-DRUG NAME=172889-27-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 INCHI=InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) INCHIAUX=PBBRWFOVCUAONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132813 SCANS=3089 43.029167 0.368 45.044815 0.288 46.995117 0.2 55.029171 0.203 55.934372 0.178 57.069931 0.132 61.010708 0.195 61.511204 0.193 61.515244 0.201 62.018372 1.085 70.039948 0.225 72.937439 0.129 82.039948 0.189 118.92482 0.118 133.947968 0.132 134.956131 0.237 138.01059 0.239 149.015411 0.208 150.010773 0.322 153.021774 0.205 155.060242 0.245 156.068344 0.22 161.9431 0.242 164.026276 0.159 166.03978 0.425 166.053207 0.439 173.521286 0.158 174.010742 4.21 175.006226 0.165 177.021652 1.858 179.954666 0.136 183.060989 0.121 183.079285 3.427 184.050781 0.375 184.074463 0.835 191.037109 0.39 193.051147 2.036 194.045624 0.165 201.021347 0.168 202.016891 1.045 204.032547 4.412 210.078094 0.401 211.061737 3.244 211.084778 0.356 213.137436 0.136 219.043549 5.201 220.027664 0.177 221.057419 0.215 222.043518 0.126 223.944214 1.138 229.027802 14.207 245.978424 0.166 245.995148 0.747 246.007156 0.697 246.054489 100.0 246.101639 0.35 246.114426 0.654 246.131393 0.26 247.038483 1.115 302.037048 0.204 302.055939 0.228 302.085968 0.468 302.117737 30.138 302.198059 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010132814 PEPMASS=302.117 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=MCE-DRUG NAME=172889-27-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 INCHI=InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) INCHIAUX=PBBRWFOVCUAONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132814 SCANS=3090 43.029167 1.001 45.044815 0.782 46.995117 0.544 55.029171 0.551 55.934372 0.483 57.069931 0.359 61.010708 0.53 62.018486 2.111 70.039948 0.611 72.937439 0.351 82.039948 0.513 118.92482 0.321 134.956131 0.644 138.01059 0.65 149.015411 0.564 150.010773 0.875 153.021774 0.558 155.060242 0.667 156.068344 0.598 164.026276 0.431 166.03978 1.154 166.053207 1.194 173.521286 0.43 174.010742 11.439 175.006226 0.448 177.021652 5.048 183.060989 0.329 183.079285 9.312 184.050781 1.019 184.074463 2.269 191.037109 1.06 193.051147 5.532 194.045624 0.449 201.021347 0.457 202.016891 2.838 204.032547 11.988 210.078094 1.089 211.061737 8.814 211.084778 0.968 219.043549 14.13 220.027664 0.48 221.057419 0.583 222.043518 0.342 229.027802 38.599998 245.995712 0.576 246.054306 100.0 246.100403 0.372 246.114273 0.667 247.038483 3.029 END IONS BEGIN IONS TITLE=CCMSLIB00010132815 PEPMASS=302.117 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=MCE-DRUG NAME=172889-27-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 INCHI=InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) INCHIAUX=PBBRWFOVCUAONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132815 SCANS=3091 61.511204 0.193 61.515244 0.201 62.018314 1.085 133.947968 0.132 161.943069 0.175 223.944397 0.242 229.027512 0.178 245.995132 0.747 246.007095 0.697 246.054504 100.0 246.101776 0.35 246.114532 0.654 246.131241 0.26 302.117767 4.115 END IONS BEGIN IONS TITLE=CCMSLIB00010132816 PEPMASS=302.117 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=MCE-DRUG NAME=172889-27-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 INCHI=InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) INCHIAUX=PBBRWFOVCUAONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132816 SCANS=3092 62.018307 0.686 161.943115 0.368 179.954666 0.206 213.137436 0.206 223.944183 1.728 245.978424 0.252 245.994934 0.72 246.007263 0.719 246.054565 100.0 246.102142 0.362 246.114349 0.603 246.131653 0.247 302.037048 0.31 302.055939 0.347 302.085968 0.711 302.117737 45.757999 302.198059 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010132817 PEPMASS=633.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Foretinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1 INCHI=InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) INCHIAUX=CXQHYVUVSFXTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132817 SCANS=3093 40.018261 0.1 41.026066 1.694 41.038689 0.114 42.033894 0.831 44.049541 1.124 45.033546 0.164 54.033859 0.191 55.041668 0.081 56.049496 16.197001 57.057339 0.079 58.065151 0.186 70.065086 8.864 70.067352 0.111 71.072975 0.11 72.044357 0.153 72.080742 3.602 82.065086 0.152 84.080711 0.167 85.052261 0.144 86.060013 0.215 98.060043 0.09 98.096443 0.13 100.065102 0.067 100.071732 0.247 100.07563 60.744999 100.078819 0.664 100.082581 0.224 100.086304 0.139 128.093201 0.082 128.097931 0.143 128.101318 0.559 128.106934 100.0 128.111664 0.821 128.115555 0.784 128.11908 0.118 128.124054 0.625 128.128876 0.483 128.13533 0.154 149.706345 0.084 149.711288 0.237 149.714386 0.309 149.717178 0.682 149.720261 0.151 149.722412 0.102 173.516266 0.197 173.521561 0.151 173.524094 0.315 173.531708 0.19 173.534531 0.123 633.253784 1.027 END IONS BEGIN IONS TITLE=CCMSLIB00010132818 PEPMASS=633.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Foretinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1 INCHI=InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) INCHIAUX=CXQHYVUVSFXTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132818 SCANS=3094 56.049332 1.278 70.064934 1.486 72.080605 0.8 100.0755 26.528999 100.082466 0.44 100.086998 0.272 128.106842 100.0 128.11615 1.536 128.124084 1.223 128.128876 0.947 128.13533 0.302 173.516266 0.386 173.523743 0.613 173.531708 0.373 173.534531 0.242 633.253784 2.01 END IONS BEGIN IONS TITLE=CCMSLIB00010132819 PEPMASS=633.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Foretinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1 INCHI=InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) INCHIAUX=CXQHYVUVSFXTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132819 SCANS=3095 56.049332 2.343 70.064934 2.725 72.080605 1.466 100.0755 48.626999 100.082466 0.806 100.086998 0.498 128.106888 100.0 128.115967 1.545 128.128845 0.813 173.531708 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010132820 PEPMASS=633.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Foretinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1 INCHI=InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) INCHIAUX=CXQHYVUVSFXTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132820 SCANS=3096 100.075462 2.52 128.106781 100.0 128.116364 1.536 128.124084 1.223 128.128922 0.947 128.13533 0.302 173.523743 0.613 END IONS BEGIN IONS TITLE=CCMSLIB00010132821 PEPMASS=633.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Foretinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1 INCHI=InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) INCHIAUX=CXQHYVUVSFXTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132821 SCANS=3097 100.075661 0.666 128.106888 100.0 128.115967 1.562 128.128784 0.745 173.516266 0.65 173.534531 0.407 633.253784 3.385 END IONS BEGIN IONS TITLE=CCMSLIB00010132822 PEPMASS=318.112 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=MCE-DRUG NAME=Oxyphenisatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132822 SCANS=3098 40.02634 0.203 41.038666 0.449 42.033894 3.56 43.037251 0.154 51.022972 0.415 54.033859 6.858 55.017902 0.538 55.037209 0.551 55.041676 8.992 55.054142 0.737 56.01704 0.205 56.045033 0.709 56.049507 0.715 59.060387 0.277 61.010555 0.9 62.018433 0.288 63.022926 1.077 63.997581 0.721 65.038574 0.616 66.033829 2.718 67.037193 0.188 68.997108 1.124 69.04467 3.635 70.048058 0.225 74.015099 0.421 75.022888 0.239 76.030815 0.149 77.038574 0.949 78.046494 0.211 79.017799 0.324 79.020943 4.61 81.044632 1.115 82.052498 4.098 83.055809 0.509 83.060349 1.005 84.044373 1.563 84.959488 1.33 85.047806 0.233 87.022919 0.582 89.038551 1.066 91.05423 0.346 93.044731 0.519 95.049179 2.031 95.060371 0.207 98.015099 0.532 99.022972 0.246 100.075554 0.523 101.003044 0.324 103.054306 0.154 105.044746 0.163 107.060364 2.133 108.055679 0.234 108.063721 0.467 110.062737 0.255 110.071213 11.874 111.068268 0.191 111.074562 1.041 113.038582 0.995 114.033852 0.159 114.046516 0.154 115.054253 8.55 115.056709 0.172 116.049477 0.274 120.044426 0.197 122.015167 0.163 122.070984 0.524 123.023026 0.37 123.068886 0.279 123.079025 11.975 124.076256 0.287 124.08255 2.101 124.086823 18.583 124.089226 0.205 125.084 0.698 125.090225 3.432 126.037231 0.564 126.046349 0.146 127.054207 0.278 128.049469 0.248 128.062103 0.619 129.069885 0.183 130.065201 0.927 137.082031 0.396 139.05426 4.053 140.049515 0.776 140.062073 1.184 141.069931 10.467 142.065186 0.585 144.044464 0.418 144.057114 0.276 145.064941 0.37 149.705276 0.221 149.711853 0.254 149.715454 0.657 149.718033 0.153 149.720306 0.33 149.728989 0.207 150.046478 0.605 151.054291 4.65 152.062103 2.03 153.057358 1.345 153.069901 0.528 154.065109 1.407 155.049194 0.191 155.060303 0.281 155.072952 0.84 159.08046 0.235 162.973755 0.623 166.065262 5.029 167.073074 26.562 167.09285 0.27 168.057114 1.111 168.080917 14.229 169.064941 10.782 169.076172 0.222 170.060257 0.75 173.51619 0.278 173.522675 0.388 173.525513 0.372 177.05748 3.592 178.065369 3.31 179.049393 0.199 179.060562 2.131 179.07309 0.684 180.056946 0.426 180.081055 0.603 180.984055 0.754 181.064896 0.211 194.060135 0.471 195.067963 1.409 196.052078 1.371 196.065186 0.327 196.067429 0.183 196.075851 50.518002 196.086472 0.263 197.059891 5.47 206.060287 0.429 207.068176 2.792 221.140427 0.443 223.063156 3.489 224.054077 0.306 224.058105 0.737 224.06076 0.735 224.070953 100.0 224.077484 0.195 224.084076 0.594 240.988678 0.389 253.111725 0.295 288.102997 0.313 291.181854 0.249 295.065552 1.144 317.63739 0.37 318.112732 0.775 318.331085 0.251 END IONS BEGIN IONS TITLE=CCMSLIB00010132823 PEPMASS=318.112 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=MCE-DRUG NAME=Oxyphenisatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132823 SCANS=3099 42.033825 0.881 54.033802 1.113 55.041523 3.237 55.054142 1.386 61.010555 1.694 62.018433 0.542 63.997581 1.356 69.044533 2.0 79.020943 8.676 81.044533 2.099 82.052383 4.94 83.055527 0.596 84.959488 2.504 100.075554 0.984 101.003044 0.61 107.060295 1.233 110.062737 0.48 110.071053 12.468 111.074493 1.96 122.070984 0.985 123.068886 0.524 123.07888 18.855 124.086433 19.062 125.090096 3.692 126.037231 1.061 137.082031 0.746 141.069931 2.115 149.711853 0.477 154.065063 0.704 162.973755 1.172 167.07312 4.355 167.09285 0.509 168.080994 9.783 169.065094 3.247 173.51619 0.524 173.522324 0.73 178.065491 2.707 180.081192 0.713 180.984055 1.42 195.067535 0.867 196.075989 52.108002 197.059998 5.892 207.068237 2.963 221.140427 0.834 223.063293 3.749 224.071014 100.0 240.988678 0.733 253.111725 0.555 288.102997 0.588 291.181854 0.469 295.065552 2.154 317.63739 0.697 318.112732 1.458 318.331085 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010132824 PEPMASS=318.112 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=MCE-DRUG NAME=Oxyphenisatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132824 SCANS=3100 42.033825 1.69 54.033802 2.136 55.041523 6.212 55.054142 2.66 61.010555 3.25 62.018433 1.04 63.997581 2.603 69.044533 3.838 79.021034 10.235 81.044533 4.028 82.052383 9.48 83.055527 1.144 84.959488 4.805 100.075584 1.889 107.060295 2.367 110.071152 23.382999 111.074615 3.761 122.070984 1.891 123.068886 1.006 123.078972 28.622 124.086388 12.405 125.090233 2.867 126.037231 2.036 137.082031 1.432 141.069931 4.059 154.065063 1.351 167.07312 8.358 168.080994 18.774 169.065094 6.231 173.521332 1.03 178.065491 5.195 180.081192 1.368 195.067535 1.664 196.075989 100.0 197.059998 11.306 207.068237 5.686 223.063293 7.195 224.071198 50.289001 288.102997 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010132825 PEPMASS=318.112 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=MCE-DRUG NAME=Oxyphenisatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132825 SCANS=3101 79.020927 8.932 101.003136 0.64 110.071007 13.087 111.074455 1.881 123.07885 17.91 124.086494 20.007999 125.090141 3.875 162.973938 1.23 173.523056 0.767 180.984192 0.732 221.140442 0.757 224.07103 100.0 240.988678 0.769 295.065674 2.261 317.63739 0.732 318.112732 1.53 END IONS BEGIN IONS TITLE=CCMSLIB00010132826 PEPMASS=318.112 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=MCE-DRUG NAME=Oxyphenisatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132826 SCANS=3102 79.020905 8.676 100.075485 0.497 101.002945 0.561 110.062737 0.48 110.070999 10.929 111.074387 1.72 123.078827 18.855 124.08638 17.277 125.089981 3.445 149.711853 0.477 162.973557 1.005 167.09285 0.509 173.51619 0.524 180.983994 1.42 221.140427 0.834 224.070953 100.0 253.111725 0.555 291.181854 0.469 295.065369 1.335 318.331085 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010132827 PEPMASS=325.114 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=MCE-DRUG NAME=Furaltadone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ INCHIAUX=YVQVOQKFMFRVGR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132827 SCANS=3103 41.026062 0.595 41.038651 1.296 42.033878 1.631 44.049507 0.907 45.033455 0.347 54.009995 0.317 54.033829 0.48 55.017776 0.578 55.041676 0.534 55.054241 0.355 56.04948 12.826 57.044701 1.402 57.057278 1.208 58.06509 1.478 66.033653 0.576 67.041519 1.335 68.025475 0.479 68.036827 1.561 68.049423 0.749 69.04467 0.703 69.057304 0.16 70.028717 0.199 70.065071 12.186 71.072838 0.404 72.044334 0.426 72.080704 5.025 79.021118 1.006 79.054298 0.138 80.049416 0.227 81.044556 0.416 82.004684 0.733 82.028442 0.44 82.052551 0.297 82.065056 1.276 83.036354 1.105 83.060333 2.106 83.072899 0.48 84.044357 9.335 84.068169 6.668 84.080704 2.055 85.039688 0.134 85.052155 0.24 85.075989 0.256 86.059921 15.173 87.067719 0.942 88.075661 3.389 91.053833 0.366 92.0494 0.241 93.044579 5.015 93.057213 0.202 94.052406 2.152 94.065002 0.578 95.036491 0.388 95.060303 0.176 96.068176 2.188 96.080681 0.167 97.07592 0.662 98.059998 2.691 98.083809 0.233 98.096382 0.67 99.091629 0.843 100.072914 0.286 100.07563 100.0 100.078781 1.118 100.082268 1.083 100.087273 0.692 100.090637 0.496 102.091087 0.596 106.065117 0.134 110.023468 0.294 110.060005 0.187 111.031334 1.144 111.067802 0.296 112.075638 17.212 112.078575 0.235 113.070717 0.197 113.08345 1.235 114.091316 3.741 119.060204 0.395 120.044334 0.258 120.08046 0.32 121.039574 2.713 121.052254 0.185 122.047432 0.172 123.031464 0.171 124.075752 0.395 125.070923 0.304 126.018585 0.312 126.078758 2.206 126.091255 2.601 127.086563 10.489 127.098495 0.397 128.106964 12.62 130.086166 0.844 135.055344 0.181 137.034714 0.387 140.034042 0.153 140.08168 0.301 147.055267 1.716 149.713531 0.274 149.716248 0.75 149.718079 0.192 150.091309 1.332 153.029388 0.444 154.097443 0.324 155.105347 1.772 167.045197 0.268 168.040497 2.6 173.515961 0.41 173.5233 0.348 173.526535 0.182 173.533249 0.322 177.053391 0.137 178.086502 1.433 181.060806 0.188 194.056107 2.218 194.081589 0.174 208.071915 0.265 208.084396 1.377 225.087219 4.679 235.095413 0.344 236.10321 1.118 252.082596 0.209 252.098007 32.817001 252.113449 0.221 253.105682 1.146 281.124786 34.889 325.114197 10.921 END IONS BEGIN IONS TITLE=CCMSLIB00010132828 PEPMASS=325.114 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=MCE-DRUG NAME=Furaltadone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ INCHIAUX=YVQVOQKFMFRVGR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132828 SCANS=3104 41.038574 0.583 42.033768 2.207 44.049412 1.171 45.033401 0.589 54.009956 0.477 54.033714 0.815 55.017719 0.982 56.049351 10.256 57.044662 2.276 57.057129 1.021 58.065006 2.277 66.033569 0.979 67.041466 2.269 68.025246 0.576 68.036728 2.37 68.049339 1.273 69.044563 0.999 70.064919 12.025 71.072762 0.68 72.044258 0.49 72.080566 4.287 79.021118 1.71 81.044449 0.707 82.004646 1.245 82.028442 0.748 82.052605 0.504 82.064941 1.146 83.036354 1.878 83.060295 0.908 84.044212 1.37 84.068115 2.793 84.080589 3.079 86.059845 25.783001 87.067612 1.601 88.075623 5.756 91.053833 0.622 93.044533 8.522 94.052368 3.657 94.064911 0.983 95.036499 0.66 96.068192 1.351 97.07563 0.621 98.059837 1.721 98.096359 1.138 99.091583 0.65 100.075531 100.0 100.08255 1.84 100.087273 1.175 100.090637 0.844 102.091087 1.013 110.023468 0.499 111.031334 1.943 112.075577 8.893 113.083382 0.851 114.091286 6.357 119.06002 0.642 120.080238 0.544 121.039505 4.611 124.075752 0.671 126.078827 3.093 126.091187 4.181 127.086517 16.612 127.097809 0.674 128.106934 19.712999 130.086166 1.434 137.034714 0.657 147.055283 2.591 150.091309 2.264 154.097382 0.55 155.105392 2.715 168.040512 4.418 173.515961 0.697 173.533249 0.547 178.086685 1.383 194.056076 3.77 208.084335 2.05 225.087219 7.951 236.103195 1.9 252.098129 55.764 253.10556 1.947 281.124847 59.283001 325.114197 18.556 END IONS BEGIN IONS TITLE=CCMSLIB00010132829 PEPMASS=325.114 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=MCE-DRUG NAME=Furaltadone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ INCHIAUX=YVQVOQKFMFRVGR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132829 SCANS=3105 41.038574 0.583 42.033768 2.207 44.049412 1.171 45.033401 0.589 54.009956 0.477 54.033714 0.815 55.017719 0.982 56.049343 10.256 57.044582 2.276 57.057129 1.021 58.065006 2.277 66.033569 0.979 67.041466 2.269 68.025246 0.576 68.036728 2.37 68.049339 1.273 69.044563 0.999 70.064919 12.025 71.072762 0.68 72.044258 0.49 72.080566 4.287 79.021019 1.013 81.044449 0.707 82.004646 1.245 82.028442 0.748 82.052605 0.504 82.064941 1.146 83.036354 1.878 83.060234 0.908 84.044212 1.37 84.080589 3.079 86.059845 25.783001 87.067612 1.601 91.053833 0.622 93.044533 8.522 94.052368 3.657 94.064911 0.983 95.036499 0.66 96.068047 1.351 97.07563 0.621 98.059837 1.721 98.096359 1.138 100.075485 100.0 100.08255 1.84 100.087273 1.175 100.090637 0.844 102.091087 1.013 110.023468 0.499 111.031334 1.943 112.075516 8.893 113.083298 0.851 114.091209 6.357 119.06002 0.642 120.080238 0.544 121.039497 4.611 124.075752 0.671 126.078842 0.719 126.091171 4.181 127.086449 1.139 128.106888 19.712999 130.086166 1.434 137.034714 0.657 147.055344 0.531 150.091309 2.264 168.040466 2.131 178.086685 1.383 END IONS BEGIN IONS TITLE=CCMSLIB00010132830 PEPMASS=325.114 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=MCE-DRUG NAME=Furaltadone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ INCHIAUX=YVQVOQKFMFRVGR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132830 SCANS=3106 57.044743 2.289 79.021133 2.879 83.060432 1.198 84.0681 4.175 88.07563 9.708 96.068497 0.904 100.075645 20.329 112.075615 4.883 114.091331 6.848 126.078781 3.183 126.091118 4.506 127.08651 28.021 127.097763 1.137 128.106934 18.216 147.055222 4.37 155.105347 4.58 168.040512 3.666 194.055954 5.332 208.084183 1.631 225.087112 13.177 236.10318 3.204 252.098007 84.452003 253.105606 3.284 281.124756 100.0 325.114136 31.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010132831 PEPMASS=325.114 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=MCE-DRUG NAME=Furaltadone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ INCHIAUX=YVQVOQKFMFRVGR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132831 SCANS=3107 56.049465 1.026 57.044708 2.906 79.021156 3.067 83.060234 1.474 84.044212 1.481 84.068123 5.008 88.075607 8.69 96.06823 1.86 99.091583 1.165 100.075653 44.959 112.075645 11.442 113.083511 1.016 114.091339 10.149 121.039566 1.188 126.078857 5.547 126.091248 6.331 127.086533 25.962999 127.09787 0.949 128.106964 32.187 147.055328 3.935 154.097382 0.987 155.105423 4.803 168.040527 7.922 173.515961 1.249 173.533249 0.981 194.056168 6.76 208.084412 3.677 225.087326 14.258 236.103226 2.865 252.098236 100.0 253.105499 2.641 281.125061 48.936001 325.114502 7.055 END IONS BEGIN IONS TITLE=CCMSLIB00010132832 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132832 SCANS=3108 40.018288 0.299 41.038647 2.308 42.03389 18.625999 43.02914 0.778 52.018219 1.182 54.03384 36.978001 55.041664 48.796001 56.049492 4.134 59.060383 1.294 64.018173 0.318 66.033813 9.534 69.044655 20.781 71.060394 0.442 80.049431 0.437 81.044647 5.442 82.05249 18.723 83.060326 5.612 84.044365 9.944 93.044678 3.658 95.048973 0.635 95.060341 0.968 96.068138 0.547 97.07605 0.324 107.060341 12.034 108.055588 1.389 110.071152 67.712997 110.073227 1.032 110.0756 0.678 114.036964 0.568 115.020592 0.681 122.071136 10.896 123.073692 0.503 123.076469 0.302 123.078987 79.25 123.081284 0.977 123.084297 0.534 123.087585 0.943 124.086807 100.0 124.089149 1.59 124.092155 0.812 124.096451 0.886 124.102272 0.886 126.037125 4.069 128.062073 0.361 145.075943 0.605 149.081787 2.657 149.711014 0.362 149.713242 0.354 149.715988 1.77 149.718552 0.709 154.043381 0.845 162.089905 1.397 162.103149 0.778 173.514816 0.87 173.521912 1.837 173.524689 1.828 173.526703 0.621 173.530716 1.176 173.533432 0.849 186.102844 4.588 201.113678 1.016 202.122559 0.491 203.129776 2.484 214.090073 1.074 218.075714 0.564 231.070511 0.483 235.101471 2.68 245.085739 2.079 246.09346 6.815 247.101929 0.476 263.095856 2.02 274.15625 0.592 291.181946 4.545 319.175476 0.723 323.153656 3.023 324.162384 1.443 333.138123 9.777 334.145782 3.202 335.15387 1.942 352.157013 0.921 353.163971 3.004 703.306519 1.245 END IONS BEGIN IONS TITLE=CCMSLIB00010132833 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132833 SCANS=3109 54.033714 6.452 55.041531 7.661 69.044479 3.421 81.04451 6.186 82.052383 10.348 83.06015 1.934 93.044662 1.811 95.048973 1.082 107.060181 3.261 108.055573 1.529 110.071007 61.301998 114.036964 0.969 115.020592 1.161 122.07103 18.573 123.078812 100.0 123.087585 1.607 124.086601 93.160004 124.096451 1.51 124.102272 1.51 126.037125 6.936 145.075943 1.032 149.081787 4.53 154.043381 1.44 162.089905 2.382 162.103149 1.326 173.514816 1.483 173.522079 3.131 173.530716 2.005 173.533432 1.447 186.102844 7.821 201.113678 1.731 202.122559 0.837 203.129776 4.233 214.090073 1.831 218.075714 0.962 231.070511 0.823 235.101471 4.568 245.08606 3.544 246.093491 11.616 247.101929 0.812 263.095856 3.443 274.15625 1.009 291.181946 7.747 319.175476 1.232 323.153656 5.153 324.162384 2.46 333.138519 16.302999 334.145782 5.458 335.15387 3.31 352.157013 1.57 353.163971 5.12 703.306519 2.123 END IONS BEGIN IONS TITLE=CCMSLIB00010132834 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132834 SCANS=3110 54.033714 6.452 55.041531 7.661 69.044479 3.421 81.04451 6.186 82.052383 10.348 83.06015 1.934 93.044662 1.811 95.048973 1.082 107.060181 3.261 108.055573 1.529 110.071114 61.301998 114.036964 0.969 122.071121 18.573 123.078941 100.0 123.087585 1.607 124.086807 43.215 124.09565 0.811 126.037125 6.936 145.075943 1.032 149.082138 0.871 154.043533 1.17 162.089905 2.382 162.103149 1.326 173.521729 2.869 186.102844 7.821 201.113678 1.731 202.122559 0.837 203.129776 4.233 214.090729 1.738 218.075714 0.962 231.070511 0.823 235.1017 4.568 245.086151 3.544 247.101929 0.812 263.097473 0.804 274.15625 1.009 291.182983 1.941 END IONS BEGIN IONS TITLE=CCMSLIB00010132835 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132835 SCANS=3111 110.070862 55.507999 115.020592 1.246 122.070885 14.066 123.078651 87.142998 124.086479 100.0 124.096878 1.62 124.102272 1.621 149.081726 4.862 154.043259 1.546 173.514816 1.591 173.522766 3.361 173.533432 1.553 214.089447 1.966 235.101105 3.212 245.085861 1.844 246.093491 12.469 263.09549 3.696 291.181671 8.316 319.175476 1.323 323.153656 5.532 324.162384 2.641 333.138214 17.500999 334.14566 5.858 335.153687 3.553 352.156219 1.686 353.163696 5.496 END IONS BEGIN IONS TITLE=CCMSLIB00010132836 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132836 SCANS=3112 110.071121 60.485001 122.071266 9.079 123.078941 56.522999 124.086823 100.0 173.521652 21.445999 173.530716 15.433 333.139008 74.375999 334.146179 14.301 335.154297 11.392 352.157928 10.348 353.16452 19.204 703.306519 16.34 END IONS BEGIN IONS TITLE=CCMSLIB00010132837 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132837 SCANS=3113 54.033707 6.452 55.041519 7.661 69.044479 3.421 81.04451 6.186 82.052361 10.348 83.06015 1.934 93.044662 1.811 95.048973 1.082 107.060181 3.261 108.055573 1.529 110.071106 61.301998 114.036964 0.969 122.071121 18.573 123.078934 100.0 123.087585 1.607 124.0868 43.215 124.09565 0.811 126.037125 6.936 145.075943 1.032 149.082138 0.871 154.043533 1.17 162.089905 2.382 162.103149 1.326 173.522095 1.491 186.102768 7.821 201.113678 1.731 202.122559 0.837 203.129776 4.233 214.090729 1.738 218.075714 0.962 231.070511 0.823 235.1017 4.568 245.086151 3.544 247.101929 0.812 263.097473 0.804 274.15625 1.009 291.182983 1.941 END IONS BEGIN IONS TITLE=CCMSLIB00010132838 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132838 SCANS=3114 110.070808 55.507999 115.020592 1.246 122.070808 14.066 123.07859 87.142998 124.086426 100.0 124.096878 1.62 124.102272 1.621 149.081726 4.862 154.043259 1.546 173.514816 1.591 173.533432 1.553 214.089447 1.966 235.101105 3.212 245.085861 1.844 246.093323 12.469 263.09549 3.696 291.181671 8.316 319.175476 1.323 323.153656 5.532 324.162384 2.641 333.138031 17.500999 334.14566 5.858 335.153687 3.553 352.156219 1.686 353.163696 5.496 END IONS BEGIN IONS TITLE=CCMSLIB00010132839 PEPMASS=703.305 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=MCE-DRUG NAME=Sulbutiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- INCHIAUX=CKHJPWQVLKHBIH-ZDSKVHJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132839 SCANS=3115 110.071121 60.485001 122.071266 9.079 123.078979 56.522999 124.086792 100.0 173.530716 15.433 333.138947 74.375999 334.146179 14.301 335.154297 11.392 352.157928 10.348 353.16452 19.204 703.306519 16.34 END IONS BEGIN IONS TITLE=CCMSLIB00010132850 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132850 SCANS=3126 41.038662 1.995 42.033897 0.709 43.01791 0.144 43.041721 0.247 44.049538 0.554 50.015156 1.227 51.02298 33.658001 51.025173 0.104 52.030781 0.085 53.03862 1.962 55.017899 0.83 62.015106 0.618 63.022942 4.646 64.030884 0.122 65.038574 41.765999 65.040672 0.403 66.046387 0.197 67.05426 0.094 72.044296 0.096 74.015068 0.19 75.022919 0.383 76.030746 0.458 77.038559 28.66 77.040588 0.376 78.046387 0.149 79.054214 1.408 80.049477 0.267 81.033524 0.124 81.069855 0.344 86.096214 0.755 89.038605 0.172 90.046402 0.207 91.045822 0.087 91.050797 0.48 91.054214 100.0 91.056824 1.785 91.059753 0.157 91.06353 0.113 93.057312 0.336 93.069855 2.338 94.041306 0.879 94.065109 0.217 95.049133 26.832001 95.052177 0.251 102.046402 2.277 103.054214 71.528999 103.057518 0.812 103.059517 0.254 104.049454 0.13 105.044724 4.919 106.065109 0.08 107.04702 0.081 107.049133 15.436 107.051147 0.209 107.053322 0.138 108.080788 0.247 109.064781 0.874 111.043983 0.125 115.054207 0.149 117.057304 0.575 117.069832 0.336 118.065109 1.763 119.049156 29.582001 119.051323 0.346 119.054153 0.245 119.072929 0.414 120.056915 0.492 120.074837 0.103 120.080742 50.051998 120.082878 0.454 120.085747 0.382 120.08905 0.17 121.064781 1.568 122.060028 0.444 126.046417 0.13 127.054199 0.091 132.101761 0.608 133.052185 0.566 134.060013 0.491 135.067871 0.119 135.080338 0.119 136.06958 0.297 136.075684 58.676998 136.078156 0.656 136.081833 0.522 136.08551 0.187 143.045135 0.139 145.064774 0.505 146.060043 0.184 146.09671 0.173 147.044052 0.2 147.067902 0.145 148.075745 0.23 149.711472 0.085 149.713638 0.261 149.715881 0.411 149.718628 0.158 149.721313 0.134 155.06041 0.185 160.075821 0.138 162.0914 3.658 164.070648 0.72 173.521133 0.324 173.524399 0.482 173.527466 0.332 173.531616 0.316 177.102386 4.233 205.097366 2.559 207.112976 9.155 231.11264 0.14 235.108017 4.038 247.108276 0.191 248.140121 0.186 249.087173 0.136 276.134857 0.485 279.171021 1.454 292.130066 3.01 292.167816 0.157 309.160492 0.142 318.182068 0.184 336.19278 1.029 337.15506 0.225 411.203979 1.321 439.199127 0.408 570.294861 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010132851 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132851 SCANS=3127 86.096214 7.349 91.053993 9.148 103.054031 3.059 119.048927 6.939 120.080635 98.302002 120.08905 1.658 132.101761 5.925 136.075592 100.0 136.085602 1.818 146.09671 1.684 148.075867 1.61 162.091553 3.748 173.520187 3.155 173.523849 3.084 173.528442 3.233 173.531616 3.075 177.102371 41.222 205.097366 24.917999 207.113098 27.723 231.11264 1.36 235.108139 29.150999 247.108795 1.395 248.140121 1.813 276.134857 4.72 279.171021 14.157 292.130127 29.315001 292.167816 1.527 309.160492 1.384 318.182068 1.791 336.19278 10.016 337.15506 2.188 411.203979 12.865 439.199127 3.97 570.294861 3.057 END IONS BEGIN IONS TITLE=CCMSLIB00010132852 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132852 SCANS=3128 86.096153 7.349 91.053993 9.148 103.054031 3.059 119.048927 6.939 120.08062 98.302002 120.08905 1.658 136.075592 100.0 136.085602 1.818 146.09671 1.684 148.075867 1.61 162.091553 3.748 173.523849 3.084 173.531616 3.075 177.102463 9.972 207.113235 16.341999 235.108414 2.682 END IONS BEGIN IONS TITLE=CCMSLIB00010132853 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132853 SCANS=3129 86.09623 14.357 120.080711 68.497002 132.101746 14.373 136.075623 56.002998 173.520187 7.654 177.102341 100.0 205.097321 47.229 207.113022 67.251999 231.11264 3.3 235.108093 70.716003 247.108795 3.383 248.140121 4.398 276.134644 11.45 279.170807 26.919001 292.129974 71.114998 292.167816 3.704 309.160492 3.356 337.15506 5.309 411.203125 7.686 END IONS BEGIN IONS TITLE=CCMSLIB00010132854 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132854 SCANS=3130 86.096397 7.274 120.080574 20.361 132.101776 13.382 136.075577 24.931999 173.528442 12.973 177.102448 50.070999 205.097412 100.0 207.113083 29.924999 235.1082 64.559998 276.135101 14.787 279.171234 56.814999 292.13031 77.134003 318.182068 7.187 336.19278 40.198002 411.204193 51.629002 439.199127 15.931 570.294861 12.267 END IONS BEGIN IONS TITLE=CCMSLIB00010132855 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132855 SCANS=3131 86.096153 7.194 91.054039 9.04 103.053993 3.041 119.048988 6.939 120.08065 98.302002 120.08905 1.658 136.075638 100.0 146.096695 1.684 148.075867 1.61 162.091751 3.412 173.531616 3.075 177.102524 9.448 207.113297 16.341999 235.108978 2.682 END IONS BEGIN IONS TITLE=CCMSLIB00010132856 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132856 SCANS=3132 86.096191 13.124 120.080727 68.497002 132.101776 14.373 136.075668 56.002998 173.519257 7.45 177.102493 100.0 205.097519 47.229 207.113235 67.251999 231.11293 3.3 235.108429 70.716003 247.108795 3.383 248.140121 4.398 276.134827 11.45 279.171051 26.919001 292.130463 71.114998 292.167816 3.704 309.160492 3.356 337.155823 5.309 411.204407 7.686 END IONS BEGIN IONS TITLE=CCMSLIB00010132857 PEPMASS=570.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=64963-01-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24+/m1/s1 INCHIAUX=ZHUJMSMQIPIPTF-JMBSJVKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132857 SCANS=3133 86.096397 7.274 120.080513 20.361 132.101776 13.382 136.075592 24.931999 173.527695 12.973 177.102417 50.070999 205.097458 100.0 207.113083 29.924999 235.1082 64.559998 276.134857 14.787 279.171265 56.814999 292.130371 77.134003 318.182068 7.187 336.192902 40.198002 411.204254 51.629002 439.199341 15.931 570.294861 12.267 END IONS BEGIN IONS TITLE=CCMSLIB00010132858 PEPMASS=224.128 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=MCE-DRUG NAME=Bucetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(=O)CC(C)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) INCHIAUX=LIAWQASKBFCRNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132858 SCANS=3134 40.018261 0.059 41.038681 0.064 42.033882 0.102 43.017811 1.761 44.013142 0.088 45.033443 0.947 50.015213 0.045 51.022961 1.331 52.018204 0.072 52.030827 0.073 53.002232 0.086 53.013454 0.195 53.038593 15.9 54.033848 0.164 55.017864 0.37 55.054249 0.134 62.01852 0.094 63.022907 0.383 64.018143 0.111 64.030762 0.088 65.038551 12.623 66.046394 0.178 67.041641 0.405 67.054245 0.135 68.013046 3.315 69.033401 1.312 77.038551 0.082 79.041611 0.072 80.049416 4.712 80.052109 0.048 81.030128 0.074 81.03344 42.535999 81.035622 0.683 81.037918 0.105 81.057266 0.842 82.065063 1.034 83.049118 0.059 87.043938 1.295 90.033791 0.617 91.054192 0.306 92.025658 0.087 92.049431 2.651 93.033485 2.32 93.057259 1.048 94.041237 0.35 94.065109 0.106 95.049072 0.202 96.044334 0.095 99.044044 0.072 105.044777 0.051 106.065063 0.123 107.036522 0.064 107.049065 0.257 108.032646 0.052 108.035591 0.133 108.039627 0.609 108.044304 100.0 108.047874 1.369 108.051147 0.717 108.054741 0.109 108.057587 0.806 108.061386 0.578 108.06646 0.224 108.071571 0.139 109.052177 1.234 110.059982 9.031 110.063774 0.12 111.044022 3.402 118.06501 0.052 121.039642 0.28 126.054886 0.083 134.059921 0.066 135.067917 0.087 136.039291 1.544 136.05127 0.183 136.075592 50.966 136.078232 0.058 136.081741 0.049 136.085693 0.78 136.094452 0.549 136.099823 0.417 136.107086 0.192 137.083588 0.077 138.066513 0.126 138.085037 0.102 138.091278 21.913 138.093643 0.301 138.097549 0.179 138.101593 0.19 146.034943 0.25 149.711777 0.05 149.714111 0.156 149.716675 0.164 149.720535 0.058 150.091232 0.065 160.075607 0.066 164.070602 15.31 164.106964 1.729 173.523697 0.137 173.525452 0.073 173.530258 0.19 178.086349 0.981 206.117813 11.167 224.128387 4.859 END IONS BEGIN IONS TITLE=CCMSLIB00010132859 PEPMASS=224.128 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=MCE-DRUG NAME=Bucetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(=O)CC(C)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) INCHIAUX=LIAWQASKBFCRNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132859 SCANS=3135 43.017811 2.524 45.033443 1.357 53.038578 0.298 62.01852 0.134 65.038437 0.953 68.012947 0.442 69.03331 1.123 80.049294 1.225 81.033302 7.174 82.064842 0.292 87.043938 1.855 91.054268 0.161 92.049248 0.583 93.033401 0.211 93.057182 0.321 107.049011 0.368 108.03508 0.19 108.04422 100.0 108.051796 1.028 108.057587 1.155 108.061386 0.829 108.06646 0.321 108.071571 0.2 109.052124 0.869 110.059921 4.78 111.043953 1.147 136.039154 1.26 136.05127 0.262 136.075562 73.039001 136.085693 1.118 136.094452 0.787 136.099823 0.598 136.107086 0.275 138.066513 0.181 138.091263 29.715 138.101593 0.272 149.716675 0.23 164.070602 21.941 164.106628 1.095 173.530258 0.273 178.086334 1.406 206.117859 16.004 224.128387 6.964 END IONS BEGIN IONS TITLE=CCMSLIB00010132860 PEPMASS=224.128 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=MCE-DRUG NAME=Bucetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(=O)CC(C)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) INCHIAUX=LIAWQASKBFCRNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132860 SCANS=3136 43.017944 3.545 45.033596 1.129 62.01852 0.305 69.03347 1.258 87.044037 4.212 108.044449 7.024 109.052315 1.524 110.060089 4.211 136.039276 1.842 136.05127 0.594 136.075699 100.0 136.095078 0.753 136.100006 0.681 136.1073 0.344 138.066513 0.411 138.091354 67.454002 149.716934 0.431 164.070648 49.806999 164.106461 2.398 173.530258 0.62 178.086411 3.192 206.117859 36.328999 224.128387 15.808 END IONS BEGIN IONS TITLE=CCMSLIB00010132861 PEPMASS=224.128 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=MCE-DRUG NAME=Bucetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(=O)CC(C)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) INCHIAUX=LIAWQASKBFCRNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132861 SCANS=3137 43.017799 1.559 45.03344 1.357 53.038578 0.298 65.038437 0.953 68.012947 0.442 69.033295 1.123 80.049294 1.225 81.033302 7.174 82.064842 0.292 91.054268 0.161 92.049248 0.583 93.033401 0.211 93.057182 0.321 107.049011 0.368 108.03508 0.19 108.044235 100.0 108.051781 1.028 108.057587 1.155 108.061386 0.829 108.06646 0.321 108.071571 0.2 109.052086 0.867 110.059929 4.78 111.043953 1.147 136.039017 0.208 136.075668 7.958 138.091324 1.95 149.716461 0.23 164.107468 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010132862 PEPMASS=224.128 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=MCE-DRUG NAME=Bucetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(=O)CC(C)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) INCHIAUX=LIAWQASKBFCRNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132862 SCANS=3138 43.017735 3.455 45.033371 1.353 69.033234 1.303 87.04377 1.439 108.044106 24.825001 108.05188 0.292 109.05201 1.19 110.059761 3.118 136.039108 1.725 136.075455 100.0 136.085693 1.531 136.094193 1.077 136.099731 0.818 136.106979 0.376 138.09111 25.968 138.101593 0.372 164.070511 13.464 164.106674 1.499 178.086258 1.679 206.117859 6.832 224.128281 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010132863 PEPMASS=255.174 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=MCE-DRUG NAME=4-Methylbenzylidene camphor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 INCHI=InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11- INCHIAUX=HEOCBCNFKCOKBX-KAMYIIQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132863 SCANS=3139 41.038647 4.12 43.01783 16.049 55.054165 6.98 57.033493 2.314 63.022884 9.528 65.038536 6.926 67.054108 6.076 69.069687 6.955 76.030693 2.523 77.038521 3.006 78.046341 3.949 79.054008 7.733 85.064713 5.52 87.022881 3.054 89.038506 12.658 91.05397 16.972 93.069786 8.114 95.049049 3.22 97.064651 44.688 102.046295 8.622 105.069633 45.456001 109.101021 5.022 111.080322 37.172001 115.054146 51.403 119.048897 5.42 119.085228 14.214 126.046181 2.314 128.061951 21.26 129.069809 5.344 131.085388 7.288 132.960907 4.821 139.054153 5.476 141.069794 50.926998 142.077591 49.967999 143.085464 10.97 145.10112 12.229 149.704147 3.611 149.711517 5.763 149.716049 8.089 149.718674 5.882 149.728348 3.435 150.046341 5.467 152.061981 13.194 153.069885 7.597 154.077576 8.584 155.085449 10.793 156.093369 34.59 157.101059 63.611 159.116684 6.649 161.038666 2.878 162.046417 3.703 163.054214 20.931 163.111435 5.64 164.062012 20.750999 165.069916 100.0 166.077301 5.882 167.085617 2.293 169.101151 10.3 171.080475 21.488001 171.116837 57.589001 173.521042 5.516 173.5242 5.039 176.062119 10.473 176.950363 5.486 177.06987 4.752 178.077789 29.509001 179.085464 10.056 180.093811 9.003 181.064896 8.687 182.072754 6.252 183.116623 11.373 185.096329 8.724 193.101044 3.98 195.11673 17.455 196.088333 6.63 197.09613 16.521999 197.132568 9.521 199.111755 13.107 209.133575 5.404 211.111786 8.635 211.148239 5.48 212.119659 62.654999 213.127472 29.094 227.143539 5.629 237.164093 17.398001 255.17453 96.528999 END IONS BEGIN IONS TITLE=CCMSLIB00010132864 PEPMASS=255.174 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=MCE-DRUG NAME=4-Methylbenzylidene camphor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 INCHI=InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11- INCHIAUX=HEOCBCNFKCOKBX-KAMYIIQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132864 SCANS=3140 43.017754 16.625999 55.054119 7.231 67.054108 6.294 69.069603 7.205 79.05394 8.011 85.064713 5.719 91.053947 17.583 93.069763 8.406 97.064522 29.254999 105.069626 47.091 109.101021 5.203 111.080246 24.194 119.048897 5.615 119.085228 14.725 128.061768 5.941 131.085388 7.55 132.960907 4.995 141.069534 4.994 142.077438 12.541 143.085373 11.365 145.10112 12.669 155.085556 6.789 156.093613 11.633 157.100967 26.157 159.116684 6.889 163.111435 5.843 165.070297 9.436 166.077301 6.093 169.100937 8.128 171.080414 7.218 171.116776 22.605 173.520874 5.715 176.950363 5.683 179.08519 6.463 180.094086 9.288 183.116623 11.782 185.096329 9.038 195.116684 18.083 197.096252 7.006 197.132568 9.863 199.111755 13.579 209.133575 5.598 212.119629 23.184999 213.127548 15.671 227.143539 5.831 237.164093 18.024 255.17453 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132865 PEPMASS=255.174 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=MCE-DRUG NAME=4-Methylbenzylidene camphor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 INCHI=InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11- INCHIAUX=HEOCBCNFKCOKBX-KAMYIIQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132865 SCANS=3141 43.01778 35.306999 55.054119 15.356 67.054108 13.366 69.069603 15.3 79.05394 17.011999 91.053947 37.338001 93.069763 17.851 97.064606 31.309 105.069656 100.0 111.080559 15.236 119.048843 11.924 119.085213 31.268999 128.061768 12.616 131.085464 16.034 141.069534 10.604 142.077438 26.632 143.085403 24.132999 145.10141 16.145 155.085556 14.416 156.093613 24.702999 157.100754 19.792 165.070297 20.038 166.077301 12.939 169.100937 17.26 171.11644 14.135 173.520874 12.135 179.08519 13.724 180.094086 19.725 195.116516 13.048 197.096252 14.877 END IONS BEGIN IONS TITLE=CCMSLIB00010132866 PEPMASS=255.174 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=MCE-DRUG NAME=4-Methylbenzylidene camphor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 INCHI=InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11- INCHIAUX=HEOCBCNFKCOKBX-KAMYIIQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132866 SCANS=3142 43.017685 22.566999 97.064552 100.0 105.069633 73.033997 109.101059 17.784 111.080276 82.699997 119.048943 18.900999 119.08522 41.292 131.085297 23.107 132.960907 17.073 143.085327 23.393 145.100937 43.304001 157.101028 89.410004 159.116684 23.546 163.11174 17.92 171.080566 24.673 171.116837 77.268997 183.116837 40.273998 185.096451 30.893 195.116821 61.810001 197.132797 33.713001 199.111877 46.415001 209.133575 19.136 212.119675 79.251999 213.127625 53.566002 227.143539 19.931999 237.163895 48.092999 255.174759 59.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010132867 PEPMASS=255.174 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=MCE-DRUG NAME=4-Methylbenzylidene camphor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 INCHI=InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11- INCHIAUX=HEOCBCNFKCOKBX-KAMYIIQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132867 SCANS=3143 85.064713 5.719 97.064407 20.559 105.069489 11.688 109.100975 4.706 111.080086 18.072001 119.085304 4.764 131.085373 5.798 145.101151 5.939 157.100967 24.662001 163.11116 5.843 171.080215 5.993 171.116821 18.205 176.950363 5.683 183.116348 9.436 185.096146 5.868 195.116531 10.542 197.132248 7.366 199.111618 11.947 212.119537 14.238 213.127457 15.224 237.164246 18.024 255.174484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132868 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132868 SCANS=3144 41.026054 0.291 41.038631 0.449 42.033871 1.843 43.041668 0.436 43.054245 0.362 44.049492 2.722 45.04472 1.976 51.022968 0.763 53.038586 0.481 54.033813 1.776 55.041584 1.271 55.054203 6.776 56.049454 11.772 57.057243 16.142 59.060177 2.215 61.039494 4.971 63.022915 0.966 65.038521 21.872 67.041618 1.012 67.054169 0.392 68.049324 11.318 68.061913 0.441 69.057182 1.83 69.069725 1.341 70.065018 46.242001 70.067284 0.457 71.023933 0.391 71.072899 0.314 76.927979 0.159 79.054161 0.51 80.049416 0.936 81.057228 0.778 81.069809 0.707 82.06501 8.768 82.067238 0.175 83.085472 0.205 84.080673 3.979 91.0541 30.535 91.05674 0.482 95.04908 0.336 96.080666 4.714 97.088455 15.556 98.096313 36.368 98.10009 0.351 99.104111 21.691999 99.106224 0.203 109.064651 16.987 113.10717 6.021 114.09124 0.243 115.11808 0.526 115.122849 100.0 115.126495 0.905 115.130074 0.475 119.060249 9.94 136.075745 0.968 139.08667 0.81 140.070526 0.525 140.118423 0.51 141.102158 18.927999 141.104614 0.201 149.7117 0.17 149.716156 0.681 149.718262 0.345 155.000916 0.363 155.016098 13.485 155.030853 0.359 156.113129 3.574 157.121017 3.053 172.042892 2.293 173.518066 0.49 173.521332 0.468 173.526489 0.464 312.138031 27.171 END IONS BEGIN IONS TITLE=CCMSLIB00010132869 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132869 SCANS=3145 44.049366 2.374 45.044624 0.871 54.033737 0.724 55.041489 1.589 55.054024 3.122 56.049313 4.053 57.057106 16.492001 59.060177 4.374 61.039494 9.817 65.038345 4.259 68.049255 22.35 68.061867 0.871 69.057091 2.622 69.069611 2.648 70.06488 37.764999 82.064873 8.862 84.080582 4.275 91.053955 49.367001 96.080566 3.92 97.088448 30.719999 98.09623 27.795 99.103996 27.455999 109.06456 27.187 113.10717 11.89 115.122833 100.0 115.130821 0.937 119.060165 16.598 136.075745 1.912 139.08667 1.6 140.118515 1.007 141.102158 37.377998 155.000916 0.717 155.016113 26.629999 155.030853 0.708 156.113129 7.057 157.121017 6.028 172.042892 4.529 173.518066 0.968 173.520554 0.924 173.527206 0.917 312.138031 53.655998 END IONS BEGIN IONS TITLE=CCMSLIB00010132870 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132870 SCANS=3146 44.049366 4.809 45.044624 1.765 54.033737 1.466 55.041489 3.22 55.054024 6.324 56.049313 8.211 57.05711 33.407001 59.060177 8.86 61.039429 7.271 65.038345 8.627 68.04921 34.932999 68.061867 1.764 69.057007 5.312 69.069611 5.364 70.064873 76.499001 82.064835 16.364 84.080582 8.66 91.05394 100.0 96.080513 6.433 97.088173 3.172 98.096161 46.849998 99.103989 55.615002 109.064537 55.07 113.107071 11.005 115.122734 52.291 119.060127 33.620998 136.075577 2.221 139.086349 1.919 141.102081 24.362 155.016022 4.954 173.518066 1.961 173.527206 1.857 END IONS BEGIN IONS TITLE=CCMSLIB00010132871 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132871 SCANS=3147 57.057022 0.926 61.039375 9.817 68.049194 22.35 69.057053 2.504 70.06488 2.588 82.064812 8.862 91.054016 6.531 96.08049 3.92 97.088341 29.996 98.096153 27.795 99.103981 7.923 109.064568 13.568 113.107124 11.89 115.122726 100.0 115.130821 0.937 119.060158 9.591 136.075714 1.912 139.086517 1.6 140.11824 0.949 141.102112 37.377998 155.000916 0.717 155.016083 26.629999 155.030853 0.708 156.113083 4.985 157.121033 2.375 172.042877 4.529 173.520554 0.924 312.139008 7.678 END IONS BEGIN IONS TITLE=CCMSLIB00010132872 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132872 SCANS=3148 61.03965 10.031 68.049469 11.762 69.057289 1.855 70.065155 0.884 82.065109 3.896 96.08075 2.914 97.08857 34.133999 98.096405 22.139 99.10421 1.44 109.06472 2.815 113.1073 9.07 115.122971 100.0 119.060493 2.455 136.075882 2.066 139.087372 0.838 140.118774 1.119 141.102295 22.306999 155.016174 14.218 156.113159 7.841 157.121017 6.699 172.042923 3.103 312.137878 59.619999 END IONS BEGIN IONS TITLE=CCMSLIB00010132873 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132873 SCANS=3149 44.049366 4.809 45.044624 1.765 54.033737 1.466 55.041489 3.22 55.054024 6.324 56.049313 8.211 57.05711 33.407001 59.060177 8.86 61.039429 7.271 65.038345 8.627 68.04921 34.932999 68.061867 1.764 69.057007 5.312 69.069611 5.364 70.064873 76.499001 82.064835 16.364 84.080582 8.66 91.05394 100.0 96.080513 6.433 97.088173 3.172 98.096161 46.849998 99.103989 55.615002 109.064537 55.07 113.107071 11.005 115.122734 52.291 119.060127 33.620998 136.075577 2.221 139.086349 1.919 141.102081 24.362 155.016022 4.954 173.518066 1.961 END IONS BEGIN IONS TITLE=CCMSLIB00010132874 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132874 SCANS=3150 57.057022 0.926 61.039375 9.817 68.049194 22.35 69.057053 2.504 70.06488 2.588 82.064812 8.862 91.054016 6.531 96.08049 3.92 97.088341 29.996 98.096153 27.795 99.103981 7.923 109.064568 13.568 113.107124 11.89 115.122726 100.0 115.130821 0.937 119.060158 9.591 136.075714 1.912 139.086517 1.6 140.11824 0.949 141.102112 37.377998 155.000916 0.717 155.016083 26.629999 155.030853 0.708 156.113083 4.985 157.121033 2.375 172.042877 4.529 173.520554 0.924 312.139008 7.678 END IONS BEGIN IONS TITLE=CCMSLIB00010132875 PEPMASS=312.138 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=MCE-DRUG NAME=tolazamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132875 SCANS=3151 61.03965 10.031 68.049477 11.762 69.057289 1.855 70.065155 0.884 82.065109 3.896 96.08075 2.914 97.088585 34.133999 98.09642 22.139 99.10421 1.44 109.06472 2.815 113.1073 9.07 115.122986 100.0 119.060493 2.455 136.075882 2.066 139.087372 0.838 140.118774 1.119 141.10231 22.306999 155.016159 14.218 156.113159 7.841 157.121017 6.699 172.042923 3.103 312.137848 59.619999 END IONS BEGIN IONS TITLE=CCMSLIB00010132876 PEPMASS=387.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MEBROFENIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1 INCHI=InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132876 SCANS=3152 41.02602 0.414 42.033859 40.691002 44.049397 0.991 56.049458 0.797 58.064865 1.083 60.0443 29.104 60.047752 0.529 65.038559 0.122 74.059723 1.111 88.0392 100.0 88.04174 1.322 88.044914 0.774 88.048729 0.896 88.051651 0.394 91.054192 0.673 95.049088 0.155 100.039024 0.593 101.047127 0.3 102.054688 0.742 103.054153 0.394 115.05423 0.642 117.069839 2.691 118.04982 3.162 118.077591 1.358 120.080727 1.206 132.080185 0.32 134.09642 0.438 135.104126 1.728 145.088501 0.846 146.044785 71.788002 146.072174 0.426 146.096252 1.06 147.103958 2.311 149.710709 0.158 149.712692 0.298 149.71434 0.532 149.716705 0.551 160.075394 1.497 173.517761 0.313 173.522156 0.265 173.523743 0.405 173.527603 0.34 174.091537 0.355 175.099167 3.271 196.996185 1.623 212.007172 1.932 214.022797 5.265 226.022949 21.75 265.03363 0.195 283.044556 5.504 297.060791 0.695 341.049622 13.554 387.054901 5.017 END IONS BEGIN IONS TITLE=CCMSLIB00010132877 PEPMASS=387.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MEBROFENIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1 INCHI=InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132877 SCANS=3153 41.02594 0.434 42.033688 11.399 42.03582 0.505 44.049374 1.381 56.049332 0.349 58.064865 1.509 60.044151 25.698999 60.047752 0.737 74.059723 1.548 88.039032 61.231998 88.045059 1.078 88.048729 1.248 88.051651 0.549 100.039024 0.826 102.054688 1.033 117.069946 0.502 118.049789 4.405 118.077438 1.636 132.080185 0.445 135.10379 0.954 145.088501 1.178 146.044769 100.0 146.072174 0.593 146.096222 1.476 147.103958 3.219 160.075394 2.085 173.517761 0.436 173.528427 0.473 174.091537 0.494 175.099167 4.557 196.996292 2.26 212.007187 2.692 214.022888 3.282 226.02298 30.297001 283.044647 7.666 297.060791 0.967 341.049622 18.881001 387.054901 6.988 END IONS BEGIN IONS TITLE=CCMSLIB00010132878 PEPMASS=387.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MEBROFENIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1 INCHI=InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132878 SCANS=3154 41.02594 0.708 42.033688 18.615999 42.03582 0.825 44.049316 2.255 56.049332 0.571 58.064865 2.465 60.044132 41.971001 60.047752 1.203 60.049492 0.993 74.059723 2.527 88.038948 100.0 88.045059 1.761 88.048729 2.038 88.051651 0.897 100.039024 1.349 102.054604 1.687 117.069946 0.819 118.04953 1.63 118.077438 2.671 132.080185 0.727 135.10379 1.557 145.088501 1.924 146.044571 7.273 146.096222 2.41 147.103958 5.257 160.075394 3.405 174.091537 0.807 175.099167 7.442 196.996292 3.692 212.007187 4.396 214.022858 4.879 226.022934 49.479 283.044098 1.123 END IONS BEGIN IONS TITLE=CCMSLIB00010132879 PEPMASS=387.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MEBROFENIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1 INCHI=InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132879 SCANS=3155 60.044483 0.432 88.039207 7.282 118.049751 3.313 146.044678 100.0 146.072205 0.608 173.528427 0.502 214.022751 3.479 226.023163 1.683 283.044373 3.266 297.061584 0.345 341.049286 20.01 387.054688 7.406 END IONS BEGIN IONS TITLE=CCMSLIB00010132880 PEPMASS=387.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MEBROFENIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1 INCHI=InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132880 SCANS=3156 44.049603 0.331 60.044407 1.449 88.039291 15.311 102.054916 0.374 118.049873 4.405 146.044876 100.0 146.072144 0.593 173.517761 0.436 214.023056 3.193 226.023193 5.102 283.0448 7.666 297.060516 0.967 341.049988 17.532 387.055756 1.867 END IONS BEGIN IONS TITLE=CCMSLIB00010132881 PEPMASS=405.127 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=MCE-DRUG NAME=sulfinpyrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 INCHI=InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 INCHIAUX=MBGGBVCUIVRRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132881 SCANS=3157 55.017879 11.065 65.038582 14.639 66.046333 16.674 77.038559 7.881 78.046326 8.256 83.012703 17.995001 91.054176 17.742001 92.049484 6.864 93.033524 5.634 93.057167 50.744999 95.049072 12.898 102.046371 27.729 103.054169 13.191 104.049316 22.91 117.057236 7.092 118.065109 20.216999 128.049438 10.453 129.05722 78.332001 130.064926 30.466999 132.080521 16.610001 149.715851 30.056999 149.719177 13.626 158.059982 60.438 160.075729 7.162 173.517181 12.002 173.521866 17.142 173.524765 18.910999 185.04718 72.575996 186.055008 62.741001 203.057877 34.271 211.087067 17.695999 233.107193 5.639 253.09816 13.39 261.102448 17.518999 279.113434 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132882 PEPMASS=405.127 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=MCE-DRUG NAME=sulfinpyrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 INCHI=InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 INCHIAUX=MBGGBVCUIVRRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132882 SCANS=3158 93.057098 32.509998 104.049202 22.91 118.065201 14.448 129.057144 31.120001 130.064728 28.327999 132.080429 16.610001 149.719818 13.626 158.059937 50.598 173.517181 12.002 173.521027 17.142 185.047058 19.344999 186.055023 33.068001 203.057861 34.271 211.08754 17.695999 253.09816 13.39 279.113525 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132883 PEPMASS=405.127 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=MCE-DRUG NAME=sulfinpyrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 INCHI=InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 INCHIAUX=MBGGBVCUIVRRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132883 SCANS=3159 93.056984 49.584999 104.049202 45.278 118.065201 28.554001 129.057144 61.505001 130.064728 55.987 132.080429 32.827999 158.059891 100.0 173.517181 23.719 186.054825 32.154999 203.057755 28.108999 END IONS BEGIN IONS TITLE=CCMSLIB00010132884 PEPMASS=405.127 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=MCE-DRUG NAME=sulfinpyrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 INCHI=InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 INCHIAUX=MBGGBVCUIVRRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132884 SCANS=3160 93.057106 49.650002 158.060089 22.523001 173.520935 25.389 185.046982 29.545 186.05513 50.501999 203.058121 52.34 211.08754 27.025999 279.113495 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132885 PEPMASS=405.127 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=MCE-DRUG NAME=sulfinpyrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 INCHI=InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 INCHIAUX=MBGGBVCUIVRRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132885 SCANS=3161 93.05722 19.188999 149.719818 13.626 173.521118 17.142 185.04715 15.804 203.057343 14.654 253.09816 13.39 279.113556 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132886 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132886 SCANS=3162 42.455612 1.847 45.906704 2.117 51.022896 1.308 63.0229 8.461 65.038521 4.277 74.015129 1.015 75.022881 1.284 77.038528 1.256 79.028999 1.906 87.022911 1.084 88.030624 1.506 89.038513 9.634 90.046371 1.439 95.049095 6.626 96.044281 1.17 96.055565 10.886 99.02282 1.291 105.04464 1.147 106.040001 9.38 107.029053 5.297 109.044693 1.698 113.038513 2.884 114.046394 2.215 115.054153 27.881001 116.049408 5.049 117.057236 2.177 119.02903 2.386 119.048935 1.825 125.038498 0.995 126.046318 4.254 127.054146 12.89 128.049393 3.785 129.044586 1.254 129.057205 2.137 130.065262 3.528 132.024307 5.613 132.056839 1.241 134.039993 6.067 134.059967 3.672 135.047821 1.141 139.054153 13.276 140.049408 6.936 140.062012 4.043 141.057236 19.778 142.052109 1.985 142.065109 81.064003 142.078339 2.013 143.04921 1.066 143.072983 65.648003 145.064758 12.026 147.035309 3.085 148.019104 2.608 149.698563 0.94 149.703918 1.679 149.708496 2.743 149.711136 2.166 149.713516 4.996 149.715927 6.775 149.718201 2.587 149.72049 2.727 149.723251 1.875 149.729019 1.602 150.034958 1.039 152.049484 2.276 153.05722 2.743 154.065063 50.841999 155.060287 5.89 159.035355 8.616 160.019455 3.26 160.043213 2.338 161.027115 6.642 164.049545 2.068 166.048874 1.964 166.052612 1.33 166.065247 53.955002 166.081497 1.873 167.060379 1.432 167.07309 59.928001 167.999191 0.921 168.068405 7.749 169.076248 31.146 170.014999 1.113 170.060043 2.216 173.518478 3.03 173.521484 1.452 173.52359 4.171 173.526215 2.256 173.529129 2.876 177.04599 1.892 179.060532 6.547 180.068237 10.004 180.080765 1.073 181.058975 1.472 181.076126 78.525002 185.038803 1.069 186.04631 3.468 187.030334 31.870001 187.047897 1.612 187.054291 1.505 188.037781 1.05 191.060272 4.314 192.0681 1.05 193.063461 4.004 205.045044 1.417 206.071396 22.789 207.079269 16.594999 208.087097 73.362 209.094849 1.194 212.049576 1.977 214.041336 15.67 214.065247 1.426 215.036697 3.135 216.037262 0.966 218.052902 1.27 222.071365 3.144 232.05188 9.367 235.098267 10.915 249.082764 4.497 273.08194 1.004 286.090759 1.58 299.085358 1.251 300.093231 3.286 301.101715 2.885 306.089813 1.485 307.09845 2.445 326.096222 1.786 327.104126 15.524 354.114777 92.569 355.098755 4.25 368.128723 1.46 382.110199 74.267998 386.138611 1.843 413.151978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132887 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132887 SCANS=3163 42.455612 1.847 45.906704 2.117 96.055618 10.886 106.040054 9.38 130.065262 3.528 134.040115 3.444 142.052109 1.985 142.065262 77.620003 142.078339 2.013 143.073059 65.648003 147.035492 1.589 154.065155 8.569 155.060135 1.831 159.035797 2.313 160.019638 2.419 160.043427 2.338 166.048874 1.964 166.065353 53.955002 166.081497 1.873 167.073212 59.928001 168.068604 7.749 169.07634 31.146 173.518478 3.03 173.529129 2.876 177.046173 1.759 179.061234 1.964 180.068192 6.538 181.058975 1.472 181.076279 66.904999 186.046478 3.204 187.030518 20.506001 187.047897 1.612 191.060257 4.314 193.063324 2.284 206.071686 9.238 207.079407 16.594999 208.087265 36.014999 214.041489 15.67 215.03688 3.135 222.071289 2.943 232.052124 6.695 235.098358 10.915 249.083115 4.497 286.090759 1.58 300.093384 3.286 301.102386 2.885 307.09903 2.445 327.104248 15.524 354.115021 82.352997 355.098785 4.25 368.128723 1.46 382.110229 74.267998 386.138611 1.843 413.151978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132888 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132888 SCANS=3164 96.055649 14.025 106.040054 12.084 130.065292 4.545 134.040115 4.437 142.052109 2.558 142.065262 100.0 142.078339 2.593 143.073074 84.575996 147.035492 2.047 154.065155 11.039 155.060135 2.359 159.035797 2.98 160.019638 3.116 160.043427 3.012 166.048874 2.53 166.065353 69.512001 166.081497 2.413 167.073212 77.207001 168.068512 9.983 169.076401 40.126999 173.518478 3.903 177.046173 2.266 179.061234 2.53 180.068283 8.423 181.076309 86.195999 186.046478 4.128 187.030518 26.417999 187.047897 2.077 191.060257 5.558 193.063324 2.943 206.071609 11.902 207.0793 21.379999 208.087296 43.969002 214.041489 20.187 215.03688 4.039 222.071289 3.791 232.051987 8.626 235.098297 12.385 249.083115 5.794 286.090759 2.036 300.093384 4.234 301.102386 3.717 307.09903 3.15 327.10437 20.0 354.115021 54.443001 355.097229 2.543 382.109924 7.405 END IONS BEGIN IONS TITLE=CCMSLIB00010132889 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132889 SCANS=3165 45.906704 2.117 173.528183 2.876 382.110626 6.883 413.152039 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132890 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132890 SCANS=3166 42.455612 2.243 96.055428 2.276 130.065201 2.129 142.065292 25.433001 143.073044 25.275999 166.065338 15.274 167.073212 19.722 168.068985 2.103 169.076187 15.321 173.530151 3.21 180.067902 2.39 181.058975 1.788 181.076202 26.354 187.030396 1.979 206.072098 2.18 207.079697 7.038 208.087234 43.731998 214.041489 10.103 232.052399 4.22 235.098419 13.254 327.103943 7.33 354.115021 100.0 355.099487 5.16 368.128723 1.773 382.110199 90.182999 386.138611 2.238 413.151093 5.614 END IONS BEGIN IONS TITLE=CCMSLIB00010132891 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132891 SCANS=3167 96.055649 14.025 106.040054 12.084 130.065292 4.545 134.040115 4.437 142.052109 2.558 142.065277 100.0 142.078339 2.593 143.07309 84.575996 147.035492 2.047 154.065155 11.039 155.060135 2.359 159.035797 2.98 160.019638 3.116 160.043427 3.012 166.048874 2.53 166.065369 69.512001 166.081497 2.413 167.073212 77.207001 168.068512 9.983 169.076401 40.126999 173.517639 3.903 177.046173 2.266 179.061234 2.53 180.068283 8.423 181.076324 86.195999 186.046478 4.128 187.030441 26.417999 187.047897 2.077 191.060257 5.558 193.063324 2.943 206.071609 11.902 207.079422 21.379999 208.08725 43.969002 214.041489 20.187 215.03688 4.039 222.071289 3.791 232.051987 8.626 235.098297 12.385 249.083115 5.794 286.090759 2.036 300.093384 4.234 301.102386 3.717 307.09903 3.15 327.10437 20.0 354.115051 54.443001 355.097229 2.543 382.109924 7.405 END IONS BEGIN IONS TITLE=CCMSLIB00010132892 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132892 SCANS=3168 45.906704 2.117 382.110626 6.883 413.151886 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132893 PEPMASS=413.152 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=MCE-DRUG NAME=capmatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132893 SCANS=3169 42.455612 2.243 42.457561 1.713 96.055428 2.276 130.065201 2.129 142.065292 25.433001 143.07309 25.275999 166.065308 15.274 167.073212 19.722 168.068985 2.103 169.076187 15.321 173.530365 3.124 180.067902 2.39 181.058975 1.788 181.076263 26.354 187.030396 1.979 206.072098 2.18 207.079697 7.038 208.087234 43.731998 214.041489 10.103 232.052399 4.22 235.098419 13.254 327.103943 7.33 354.11496 100.0 355.099487 5.16 368.128723 1.773 382.110199 90.182999 386.138611 2.238 413.151093 5.614 END IONS BEGIN IONS TITLE=CCMSLIB00010132894 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132894 SCANS=3170 42.033886 1.236 44.049503 38.042 53.013439 0.195 56.049488 0.781 56.90815 0.299 58.064941 43.745998 58.068405 1.019 58.071716 0.445 70.065048 0.74 72.080627 19.885 73.088371 1.847 74.096153 3.043 86.096153 19.02 91.054161 0.473 93.05722 0.353 100.075714 0.246 100.108086 0.418 100.111938 100.0 100.115036 1.186 100.118675 0.915 100.123589 0.77 100.127121 0.575 106.065071 0.143 108.080711 0.258 134.059982 0.272 135.067795 0.506 136.07576 1.128 137.078979 0.22 149.702103 0.252 149.705948 0.305 149.710022 0.565 149.712662 0.231 149.71434 0.738 149.716965 1.006 149.721878 0.387 149.725693 0.413 149.72966 0.275 149.733307 0.141 149.736862 0.138 149.74437 0.131 173.517365 0.295 173.521225 0.158 173.523727 0.539 173.525803 0.396 173.529663 0.475 242.024292 0.291 243.032013 0.184 333.053772 0.231 361.048737 0.195 369.134186 0.176 376.073792 0.528 377.079895 0.328 383.046753 0.354 389.079529 0.147 411.041656 1.738 411.077606 0.263 424.049164 0.13 439.073456 2.013 512.160889 11.216 END IONS BEGIN IONS TITLE=CCMSLIB00010132895 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132895 SCANS=3171 44.049385 11.695 56.90815 0.469 58.064941 68.544998 58.068405 1.597 58.071716 0.698 70.064972 0.562 72.080528 28.990999 73.088371 2.894 74.096153 4.768 86.096153 29.802 100.111816 100.0 100.118675 1.433 100.123589 1.207 100.127121 0.901 136.075897 0.976 149.713715 0.73 173.517365 0.462 173.522186 0.819 173.524933 0.772 173.529663 0.744 376.073792 0.827 377.080017 0.514 383.046753 0.554 411.042145 2.511 439.074219 3.153 512.160889 17.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010132896 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132896 SCANS=3172 44.049377 17.061001 58.06493 100.0 58.068409 2.33 58.071712 1.018 70.064972 0.821 72.080505 42.294998 73.088364 1.231 74.096169 3.177 86.096146 23.245001 100.111809 70.990997 100.11866 0.923 136.076019 0.988 173.522186 1.194 376.073792 1.207 377.080017 0.75 383.046753 0.808 411.042511 2.351 END IONS BEGIN IONS TITLE=CCMSLIB00010132897 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132897 SCANS=3173 56.90815 2.668 58.064716 4.094 74.095886 3.359 86.095932 18.131001 100.111542 60.77 149.713715 4.152 173.524933 4.395 173.529358 4.236 512.160889 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132898 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132898 SCANS=3174 44.049397 6.079 58.064957 57.530998 58.068405 1.359 58.07172 0.644 72.080551 26.789 73.088379 2.894 74.096176 4.768 86.096184 29.802 100.111847 100.0 100.118683 1.433 100.123589 1.207 100.127121 0.901 136.075806 0.976 173.517365 0.462 173.529999 0.674 411.041901 2.511 439.074219 3.153 END IONS BEGIN IONS TITLE=CCMSLIB00010132899 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132899 SCANS=3175 44.049374 17.061001 58.06493 100.0 58.068409 2.33 58.070084 2.222 58.071712 1.018 70.064972 0.821 72.080505 42.294998 73.088364 1.231 74.096169 3.177 86.096153 23.245001 100.111809 70.990997 100.11866 0.923 136.076019 0.988 376.073792 1.207 377.080017 0.75 383.046753 0.808 411.042511 2.351 END IONS BEGIN IONS TITLE=CCMSLIB00010132900 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132900 SCANS=3176 56.90815 2.668 58.064716 4.094 74.095886 3.359 86.095932 18.131001 100.111511 60.77 173.524933 4.395 512.160767 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132901 PEPMASS=512.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD0166285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 INCHI=InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31) INCHIAUX=IFPPYSWJNWHOLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132901 SCANS=3177 44.049397 6.079 58.064957 57.530998 58.068405 1.359 58.070095 1.156 58.07172 0.644 72.080559 26.789 73.088379 2.894 74.096176 4.768 86.096184 29.802 100.111847 100.0 100.118683 1.433 100.123589 1.207 100.127121 0.901 136.075806 0.976 173.517365 0.462 411.041901 2.511 439.074219 3.153 END IONS BEGIN IONS TITLE=CCMSLIB00010132902 PEPMASS=253.093 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=MCE-DRUG NAME=CNDAC [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1 INCHIAUX=DCYBPMFXJCWXNB-JWIUVKOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132902 SCANS=3178 40.018269 3.69 41.026108 0.042 42.033894 5.121 43.029156 0.797 44.013168 0.482 45.033432 0.364 51.010544 0.034 52.018219 11.297 52.020939 0.038 61.010654 0.029 67.029068 7.964 67.031181 0.077 68.013077 6.239 68.015228 0.067 68.049301 0.594 68.94268 0.033 69.008347 0.268 69.044662 10.008 69.046906 0.088 69.048996 0.086 70.028549 1.617 71.023949 0.623 73.028183 0.261 85.039673 0.063 94.028595 0.111 94.03997 5.412 94.042725 0.054 95.020393 0.123 95.023964 35.209 95.026833 0.427 95.030357 0.163 95.037941 0.125 96.044182 0.23 111.042633 0.048 112.017441 0.034 112.031937 0.45 112.040176 0.443 112.046013 0.093 112.050385 100.0 112.054192 0.991 112.057991 1.598 112.060326 0.074 112.064232 1.347 112.068375 0.921 112.073784 0.381 112.078903 0.193 112.084251 0.125 113.034592 0.206 139.923615 0.036 149.713943 0.032 149.717468 0.106 173.52243 0.053 173.524521 0.068 192.962601 0.087 253.093521 4.852 END IONS BEGIN IONS TITLE=CCMSLIB00010132903 PEPMASS=253.093 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=MCE-DRUG NAME=CNDAC [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1 INCHIAUX=DCYBPMFXJCWXNB-JWIUVKOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132903 SCANS=3179 40.018269 0.083 42.033783 0.936 45.033432 0.364 52.018093 0.265 67.028893 0.474 68.012901 0.432 68.049286 0.594 69.044525 5.141 69.048996 0.086 70.028542 1.617 71.023819 0.17 73.028183 0.261 94.028595 0.111 94.03981 1.974 95.023796 13.323 95.030174 0.163 95.037941 0.125 96.044182 0.23 112.031937 0.45 112.040176 0.443 112.05027 100.0 112.058258 1.598 112.064232 1.347 112.068375 0.921 112.073784 0.381 112.078903 0.193 112.084251 0.125 192.962738 0.087 253.093521 4.852 END IONS BEGIN IONS TITLE=CCMSLIB00010132904 PEPMASS=253.093 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=MCE-DRUG NAME=CNDAC [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1 INCHIAUX=DCYBPMFXJCWXNB-JWIUVKOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132904 SCANS=3180 40.018269 0.125 42.033783 1.415 45.033432 0.549 52.018093 0.4 67.028893 0.717 68.012901 0.654 68.049286 0.898 69.044525 7.769 69.048996 0.13 70.028542 2.444 71.023819 0.257 73.028183 0.394 94.028595 0.167 94.03981 2.984 95.023788 20.132999 95.030174 0.246 95.037941 0.188 96.044182 0.347 112.031967 0.424 112.050331 100.0 112.057961 1.73 112.064308 0.908 112.068642 0.922 112.07373 0.329 112.079216 0.222 END IONS BEGIN IONS TITLE=CCMSLIB00010132905 PEPMASS=253.093 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=MCE-DRUG NAME=CNDAC [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1 INCHIAUX=DCYBPMFXJCWXNB-JWIUVKOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132905 SCANS=3181 70.028458 0.132 95.023994 0.138 96.044006 0.117 112.040176 0.484 112.050133 100.0 112.058907 1.471 112.064064 1.473 112.068092 1.008 112.073547 0.355 112.078812 0.212 112.083984 0.136 253.09343 5.307 END IONS BEGIN IONS TITLE=CCMSLIB00010132906 PEPMASS=253.093 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=MCE-DRUG NAME=CNDAC [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1 INCHIAUX=DCYBPMFXJCWXNB-JWIUVKOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132906 SCANS=3182 69.044655 0.097 70.028595 0.202 95.02404 0.22 96.044281 0.207 112.031921 0.45 112.050346 100.0 112.05793 1.598 112.064407 1.014 112.068481 0.86 112.074013 0.381 112.078735 0.173 112.084549 0.112 192.962738 0.087 253.093887 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010132907 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132907 SCANS=3183 43.017944 0.708 50.015133 0.703 51.022972 21.266001 53.038616 1.411 55.017879 0.817 55.054276 0.508 63.022919 1.685 65.038567 6.098 66.046387 13.791 67.054245 1.977 68.025635 2.225 76.030693 0.405 77.038551 20.336 78.046432 1.133 79.017853 1.682 79.054207 1.592 81.033539 0.796 83.049126 4.148 89.038528 2.271 91.054192 2.539 92.025681 0.772 93.033501 2.846 94.041306 25.954 95.049133 9.714 96.056961 3.523 97.064796 8.431 101.015045 0.501 102.046371 14.893 103.054184 4.784 105.033493 4.954 105.044731 1.546 106.041367 0.36 107.012764 1.719 107.049156 0.519 108.056885 0.374 109.064804 1.23 111.044067 12.981 113.015121 0.703 115.054192 23.291 117.06987 2.393 119.049042 0.482 121.028488 0.799 121.064873 1.986 122.036217 22.506001 123.044044 8.183 123.080444 0.785 124.051872 0.498 125.059715 2.268 126.067535 16.642 129.01004 0.406 130.041367 7.575 131.049149 3.63 133.064789 2.557 136.051941 2.748 137.059738 50.994999 137.06221 0.603 138.067581 6.011 139.039139 0.474 139.075333 1.211 143.060379 1.56 145.064774 8.312 146.036209 0.764 147.043991 1.227 148.051834 9.816 149.713974 1.12 149.716202 1.825 149.718704 0.401 151.075531 0.5 154.062485 5.783 155.070251 1.279 163.075424 2.916 169.005112 1.139 169.08606 75.289001 169.090546 0.417 169.094345 0.427 173.515381 0.974 173.519424 1.33 173.523361 1.554 173.525757 1.576 173.53392 0.834 181.08609 9.249 184.985382 1.159 184.99025 0.712 185.000031 100.0 185.009644 0.623 187.015732 0.859 199.015732 14.251 210.008011 8.368 211.015747 2.445 217.026352 91.471001 225.031403 3.054 228.018539 3.451 241.054352 0.832 243.013077 0.861 243.041931 25.108999 307.003937 1.387 475.081665 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010132908 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132908 SCANS=3184 91.0541 1.055 121.064949 1.146 122.036186 1.43 123.044014 3.551 130.041916 0.885 137.059769 29.152 145.064835 1.343 148.051575 1.016 169.086075 34.278999 173.515381 0.974 173.519424 1.33 173.523239 1.554 173.526382 1.576 173.53392 0.834 181.086105 7.288 184.985382 1.159 185.000168 100.0 199.015854 10.482 210.00856 1.476 217.026382 91.471001 241.054352 0.832 243.013077 0.861 243.04187 23.745001 307.003937 1.387 475.081665 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010132909 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132909 SCANS=3185 91.0541 1.055 121.064949 1.146 122.036186 1.43 123.044014 3.551 130.041916 0.885 137.059769 29.152 145.064835 1.343 148.051575 1.016 169.086365 2.084 173.523239 1.554 173.526382 1.576 181.086197 1.637 184.985382 1.159 185.000183 100.0 199.015854 10.482 210.00856 1.476 217.026733 13.024 END IONS BEGIN IONS TITLE=CCMSLIB00010132910 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132910 SCANS=3186 169.086029 55.712002 173.519104 2.162 181.085983 9.425 184.999985 2.575 217.02626 100.0 241.054352 1.353 243.013077 1.399 243.041779 38.591 307.003937 2.255 475.081665 1.612 END IONS BEGIN IONS TITLE=CCMSLIB00010132911 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132911 SCANS=3187 169.086121 26.503 173.515381 1.065 173.519836 1.113 173.53392 0.911 181.086166 7.967 185.0 4.988 217.026413 100.0 243.041962 25.323999 END IONS BEGIN IONS TITLE=CCMSLIB00010132912 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132912 SCANS=3188 91.0541 1.055 121.064949 1.146 122.036186 1.43 123.043976 3.551 130.041916 0.885 137.059784 29.152 145.064835 1.343 148.051575 1.016 169.086365 2.084 173.526382 1.576 181.086197 1.637 184.985382 1.159 185.000198 100.0 199.015854 10.482 210.00856 1.476 217.026733 13.024 END IONS BEGIN IONS TITLE=CCMSLIB00010132913 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132913 SCANS=3189 169.086029 55.712002 173.519104 2.162 181.086029 9.425 184.999985 2.575 217.02623 100.0 241.054352 1.353 243.013077 1.399 243.041733 38.591 307.003937 2.255 475.081665 1.612 END IONS BEGIN IONS TITLE=CCMSLIB00010132914 PEPMASS=475.082 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=MCE-DRUG NAME=Briciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+ INCHIAUX=LXENKEWVEVKKGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132914 SCANS=3190 169.086166 26.503 173.515381 1.065 173.53392 0.911 181.086227 7.967 185.000076 4.988 217.026413 100.0 243.041977 25.323999 END IONS BEGIN IONS TITLE=CCMSLIB00010132915 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132915 SCANS=3191 41.272388 0.21 43.017929 0.151 45.033573 0.193 50.015163 0.174 51.02298 4.954 52.030807 0.171 53.038628 1.589 53.920731 0.204 55.017879 0.683 57.033535 0.253 58.065063 2.235 62.015034 0.139 63.022934 0.863 64.030746 0.298 65.038612 3.934 66.04641 0.571 67.054237 0.256 76.030762 0.477 77.038574 3.083 78.04641 4.4 79.054214 14.292 79.05632 0.223 80.049477 0.118 81.033485 0.215 81.057281 0.237 81.069908 0.161 82.041283 0.162 84.080711 0.233 85.028336 0.098 86.096497 0.226 89.038574 3.244 90.04641 2.972 91.054245 23.054001 91.056824 0.323 92.025665 0.35 92.062073 0.897 93.069916 2.39 94.041367 0.6 94.065117 0.453 94.077721 0.131 95.049149 16.694 95.052238 0.249 95.073013 0.092 95.085548 0.14 96.056992 0.294 96.080765 0.923 102.046425 2.05 103.05423 9.503 104.062042 2.585 105.033501 1.589 105.044739 2.363 105.069855 10.244 106.041267 0.11 107.049164 10.122 107.072884 0.155 107.085579 0.211 108.056931 0.366 108.080772 0.238 109.064743 0.411 109.088615 0.113 110.036179 0.089 110.096413 0.358 115.054306 0.158 118.038895 0.103 118.041306 4.124 118.065132 0.152 119.049179 8.964 120.057007 3.557 121.02845 0.202 121.064827 9.659 122.036255 0.325 122.072647 2.312 122.096405 0.798 123.044044 0.258 123.080467 0.517 124.051804 0.122 125.059731 0.372 131.049194 1.443 132.057083 0.487 133.028427 0.424 133.064804 7.184 133.076309 0.22 134.036499 0.094 134.072662 12.342 135.044083 15.294 135.046432 0.138 135.080444 2.459 136.051987 0.3 137.059814 0.359 137.096237 0.263 138.067581 0.2 139.039032 0.098 139.075302 0.111 145.06485 0.128 148.051819 0.144 149.059814 2.883 149.715195 0.581 149.717377 0.402 149.72168 0.23 150.046524 0.113 150.060501 0.239 150.067581 32.693001 150.074707 0.227 150.078049 0.435 150.081787 0.239 151.039108 1.837 151.075333 0.519 152.062103 0.339 152.083221 0.322 153.054657 0.584 154.062424 0.624 154.06514 0.097 161.059753 0.435 164.083542 0.181 165.054886 0.687 165.058319 0.377 165.064743 0.209 165.070526 0.142 165.08049 0.272 165.082977 0.651 165.091125 100.0 165.099442 0.644 165.101761 0.182 165.103989 0.163 165.123611 0.448 166.062592 0.707 167.070435 1.698 168.078247 2.407 169.086197 0.721 173.514938 0.256 173.518372 0.265 173.52269 0.373 173.526154 0.408 173.528931 0.278 173.533218 0.316 176.08342 0.543 180.078369 0.311 181.086121 2.47 195.101837 0.593 202.086334 0.094 205.086563 0.212 207.101807 0.785 216.102768 0.39 217.110275 0.573 232.097366 0.315 248.12854 0.617 260.128479 0.202 274.144714 0.12 275.152161 1.075 290.175476 4.902 291.170929 0.744 333.217255 2.933 485.300934 7.647 END IONS BEGIN IONS TITLE=CCMSLIB00010132916 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132916 SCANS=3192 53.920731 0.352 58.065052 3.865 77.038651 0.509 79.054054 3.736 84.080666 0.403 86.096497 0.391 91.054092 1.271 95.048965 0.614 96.080757 0.64 103.054146 3.054 104.061905 0.545 105.069778 11.002 107.048965 1.351 107.085556 0.364 109.064537 0.382 110.096375 0.454 118.0411 1.486 119.049042 1.2 120.056953 1.671 121.06472 2.2 122.072525 0.816 122.096367 1.38 123.080444 0.759 131.048889 0.502 133.064758 7.633 133.07637 0.381 134.072617 5.482 135.044022 4.476 135.080383 3.678 137.059921 0.621 137.096283 0.359 149.059906 0.768 149.72168 0.398 150.067535 36.685001 150.078049 0.753 150.081787 0.413 151.075272 0.598 152.083221 0.557 154.062439 1.078 161.059708 0.453 164.08371 0.314 165.058319 0.652 165.064743 0.361 165.09111 100.0 165.123611 0.775 166.062607 1.223 167.070435 2.935 168.078278 4.162 169.086212 1.246 173.514938 0.443 173.518372 0.459 173.521683 0.579 173.526016 0.705 173.528931 0.481 173.533218 0.547 176.083496 0.909 180.078461 0.538 181.086121 4.271 195.101837 1.026 205.086563 0.366 207.101776 1.357 216.102768 0.675 217.110336 0.991 232.097427 0.545 248.12854 1.067 275.15213 1.858 290.175507 8.476 291.170929 1.286 333.217224 5.071 485.300934 13.222 END IONS BEGIN IONS TITLE=CCMSLIB00010132917 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132917 SCANS=3193 58.065002 7.461 77.038651 0.982 79.054024 7.213 84.080666 0.778 91.054092 2.453 95.048965 1.185 96.080681 1.236 103.054123 5.895 104.061905 1.052 105.069748 21.239 107.048965 2.607 107.085556 0.703 109.064537 0.738 110.096191 0.877 118.0411 2.868 119.049042 2.316 120.056931 3.226 121.064758 4.248 122.072525 1.575 122.096321 2.663 123.080444 1.465 131.048889 0.968 133.064774 14.736 133.07637 0.735 134.072617 10.583 135.043991 8.64 135.080383 7.101 137.059921 1.199 137.096283 0.693 149.059906 1.483 150.067535 70.82 150.078049 1.453 151.075272 1.155 152.083221 1.075 154.062576 2.082 161.059708 0.874 165.058243 0.832 165.091171 100.0 166.062607 2.361 167.070465 5.667 168.078339 8.035 169.086258 2.405 173.518372 0.886 173.521683 1.118 176.083496 1.755 180.078461 1.038 181.086227 8.246 195.101898 1.981 205.086563 0.707 207.101868 2.621 216.102905 1.303 217.110336 1.914 232.097427 1.051 248.128876 1.513 275.152283 1.176 290.176025 2.473 END IONS BEGIN IONS TITLE=CCMSLIB00010132918 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132918 SCANS=3194 53.920731 1.995 149.72168 2.255 165.091156 100.0 173.514938 2.508 173.533218 3.098 290.175812 5.308 333.217377 9.055 485.300934 74.93 END IONS BEGIN IONS TITLE=CCMSLIB00010132919 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132919 SCANS=3195 58.065136 2.216 79.054222 0.754 86.096497 0.391 96.080841 0.58 103.054253 0.607 105.069893 3.132 110.096596 0.382 120.05703 0.431 121.064529 0.438 122.09642 1.173 133.064743 3.408 134.072632 1.364 135.044174 0.64 135.080368 1.889 150.06752 20.351999 150.081787 0.413 154.062073 0.377 164.08371 0.314 165.05838 0.652 165.064743 0.361 165.091064 100.0 165.123611 0.775 167.070358 1.029 168.078125 1.691 169.086151 1.1 173.526016 0.705 173.528931 0.481 181.085968 3.24 195.101761 0.85 207.101669 1.344 216.102615 0.613 248.128296 1.067 275.152069 1.858 290.175385 8.476 291.170929 1.286 333.217194 5.071 END IONS BEGIN IONS TITLE=CCMSLIB00010132920 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132920 SCANS=3196 58.065002 7.461 77.038651 0.982 79.054024 7.213 84.080666 0.778 91.054092 2.453 95.048965 1.185 96.080681 1.236 103.054123 5.895 104.061905 1.052 105.069756 21.239 107.048965 2.607 107.085556 0.703 109.064537 0.738 110.096191 0.877 118.0411 2.868 119.049042 2.316 120.056931 3.226 121.064758 4.248 122.072525 1.575 122.096321 2.663 123.080444 1.465 131.048889 0.968 133.064774 14.736 133.07637 0.735 134.072617 10.583 135.043991 8.64 135.080383 7.101 137.059921 1.199 137.096283 0.693 149.059906 1.483 150.067535 70.82 150.078049 1.453 151.075272 1.155 152.083221 1.075 154.062576 2.082 161.059708 0.874 165.058243 0.832 165.091171 100.0 166.062607 2.361 167.070465 5.667 168.078339 8.035 169.086258 2.405 173.521683 1.118 176.083496 1.755 180.078461 1.038 181.086227 8.246 195.101898 1.981 205.086563 0.707 207.101868 2.621 216.102905 1.303 217.110336 1.914 232.097427 1.051 248.128876 1.513 275.152283 1.176 290.176025 2.473 END IONS BEGIN IONS TITLE=CCMSLIB00010132921 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132921 SCANS=3197 53.920731 1.995 165.091171 100.0 290.175812 5.308 333.217377 9.055 485.300751 74.93 END IONS BEGIN IONS TITLE=CCMSLIB00010132922 PEPMASS=485.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gallopamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132922 SCANS=3198 58.065136 2.216 79.054222 0.754 86.096497 0.391 96.080841 0.58 103.054253 0.607 105.069893 3.132 110.096596 0.382 120.05703 0.431 121.064529 0.438 122.09642 1.173 133.064743 3.408 134.072632 1.364 135.044174 0.64 135.080368 1.889 150.067535 20.351999 150.081787 0.413 154.062073 0.377 164.08371 0.314 165.05838 0.652 165.064743 0.361 165.091064 100.0 165.123611 0.775 167.070358 1.029 168.078125 1.691 169.086151 1.1 173.528931 0.481 181.085968 3.24 195.101761 0.85 207.101669 1.344 216.102615 0.613 248.128296 1.067 275.152069 1.858 290.175323 8.476 291.170929 1.286 333.217194 5.071 END IONS BEGIN IONS TITLE=CCMSLIB00010132928 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132928 SCANS=3204 41.026085 0.56 41.038635 4.474 42.03389 18.712999 43.054279 3.396 44.049534 26.882999 44.979397 2.438 50.015167 0.515 51.022968 7.552 53.038624 1.23 55.04166 1.149 55.054237 2.006 56.049484 1.547 57.057335 0.411 58.994991 1.371 59.049118 7.128 62.015072 0.539 63.022923 4.088 64.018158 1.056 64.030708 0.624 65.038567 14.052 67.041656 1.316 67.054153 0.725 68.049438 1.793 68.979347 1.634 69.069794 1.145 70.028709 9.989 70.065094 22.219 71.060333 12.2 72.08075 0.898 74.015053 0.532 75.022888 0.542 76.030754 0.877 77.038551 8.802 78.033836 0.859 78.046371 1.876 79.054207 15.287 80.049438 0.689 81.069786 0.518 83.060333 0.935 84.068192 0.371 85.075989 4.71 87.02285 0.605 87.091637 35.856998 87.094025 0.49 88.018097 2.316 88.039261 4.236 89.038544 6.864 90.033813 0.948 90.046387 2.101 91.041695 1.916 91.054199 61.472 91.056793 1.008 92.06205 3.059 93.057304 1.392 93.069817 1.987 95.049118 8.536 96.044357 1.222 102.046387 2.978 103.054184 4.857 104.049469 11.1 104.062065 0.771 105.044701 1.47 105.057251 0.465 105.069855 38.618 106.065125 89.828003 106.068474 1.025 107.085381 0.744 108.002739 0.499 109.010513 0.704 113.0709 39.546001 114.033791 7.906 115.041702 0.395 115.054214 12.112 116.049454 5.915 116.062027 5.432 116.070587 2.002 117.057297 11.927 117.069839 20.922001 118.052628 4.289 118.06514 80.299004 118.067215 1.167 118.069962 0.734 118.077698 0.601 119.049103 0.402 119.060379 0.633 119.07296 86.348 119.07502 1.092 119.078033 0.825 119.085464 6.612 121.010582 0.771 121.101021 0.394 123.026222 0.706 126.046455 1.326 127.04155 0.619 127.054192 0.532 128.062057 10.383 129.069901 1.839 130.077713 2.41 131.060364 2.653 131.081543 0.419 131.08548 3.747 132.044388 0.561 132.056854 0.667 132.068237 2.14 132.093353 0.996 133.076019 11.654 133.101135 4.552 134.018463 17.792999 134.060089 0.945 135.02626 3.499 137.04187 5.358 141.044724 1.817 141.069855 2.45 142.052536 1.427 142.077652 2.639 143.060394 1.893 143.085541 0.608 145.064911 0.854 145.101181 21.938 147.026291 8.881 147.116806 2.569 148.034088 5.942 149.03862 3.2 149.041916 52.799 149.700012 0.389 149.706253 0.869 149.713867 1.526 149.716339 1.996 149.724823 0.913 149.731247 0.734 150.013382 0.957 150.046478 0.496 151.057587 2.658 152.062073 1.917 153.069901 0.671 155.060272 0.385 155.085648 0.427 156.093338 1.201 158.071289 2.033 159.026367 1.571 159.055313 0.595 159.079178 2.09 159.112839 31.907 159.11676 0.372 160.034195 4.244 160.08696 45.240002 160.124619 1.957 161.016891 0.397 161.041977 23.070999 161.071014 0.753 161.132217 0.511 165.03685 3.054 168.05574 3.382 171.026443 0.533 173.042114 4.433 173.519257 1.789 173.521713 1.879 173.524384 2.115 173.526581 0.997 173.529633 1.713 174.049881 3.5 175.057693 9.208 175.086578 0.462 175.148224 100.0 175.157059 0.624 176.081985 3.031 177.073334 1.003 178.097763 1.376 179.088943 1.912 184.034424 0.432 186.066284 9.524 187.05777 0.61 188.065598 0.73 189.073288 37.486 192.096848 1.008 203.179749 1.707 207.084061 0.574 217.104843 12.009 221.135986 0.725 231.120514 1.036 232.128342 7.603 240.044083 1.828 242.059174 1.03 249.13092 2.934 267.141541 40.009998 346.187988 0.926 398.150116 1.753 630.336914 1.644 END IONS BEGIN IONS TITLE=CCMSLIB00010132929 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132929 SCANS=3205 59.049049 11.156 83.060333 8.568 85.076027 10.517 87.091461 11.011 91.054062 100.0 105.069771 39.255001 106.065079 14.719 113.070816 39.108002 119.085442 19.372 133.075989 11.705 133.101166 41.696999 137.041779 19.507 147.116867 9.743 149.03862 29.318001 149.041229 31.849001 151.057693 7.679 159.112885 84.287003 160.087021 51.074001 161.041962 30.823999 173.519257 16.389999 173.521942 17.218 173.525146 18.679001 173.529633 15.688 175.148285 66.275002 178.097763 12.604 186.066345 23.745001 189.073349 25.789 203.179794 15.638 217.105087 33.276001 232.128601 25.124001 240.044083 16.746 242.059174 9.432 249.130966 16.007999 267.141907 77.447998 346.187988 8.487 398.150116 16.056999 630.336914 15.063 END IONS BEGIN IONS TITLE=CCMSLIB00010132930 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132930 SCANS=3206 59.049049 11.156 83.060333 8.568 85.076027 10.517 87.091461 11.011 91.054047 100.0 105.069771 39.255001 106.065079 14.719 113.070847 30.264999 119.085335 19.372 133.075989 11.705 133.101166 41.696999 137.041779 19.507 147.116867 9.743 149.041229 31.849001 151.057693 7.679 159.113678 12.716 160.087067 30.496 161.041962 30.823999 173.5224 17.218 175.148315 66.275002 186.066956 8.197 189.073547 25.789 217.105087 33.276001 232.128601 25.124001 END IONS BEGIN IONS TITLE=CCMSLIB00010132931 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132931 SCANS=3207 91.054176 11.649 113.070793 46.398998 119.08564 12.134 133.101105 10.477 149.03862 34.784 159.112823 100.0 160.08699 60.595001 173.519257 19.445 173.525146 22.162001 175.148224 36.112999 178.097763 14.954 186.066132 28.171 189.07283 11.996 203.179794 18.552999 240.044083 19.868 242.059174 11.191 249.130966 18.992001 267.141907 91.886002 346.187988 10.069 398.150208 19.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010132932 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132932 SCANS=3208 159.112335 49.953999 173.521469 100.0 173.529633 94.271004 267.141785 50.688 398.149994 63.555 630.336914 90.516998 END IONS BEGIN IONS TITLE=CCMSLIB00010132933 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132933 SCANS=3209 91.053986 100.0 105.069717 43.570999 113.070816 23.691999 119.084915 18.231001 133.101151 42.742001 149.041458 36.012001 160.087097 27.756001 161.04184 23.021 175.148239 62.075001 189.073425 23.620001 217.104691 21.917999 232.128372 23.077 END IONS BEGIN IONS TITLE=CCMSLIB00010132934 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132934 SCANS=3210 113.070793 28.907 149.038605 25.478001 159.112778 67.061996 160.087036 41.612 173.525146 34.005001 175.148224 19.457001 186.065903 26.400999 203.179901 17.962 249.130722 17.431999 267.141815 100.0 398.150024 25.038 END IONS BEGIN IONS TITLE=CCMSLIB00010132935 PEPMASS=630.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Upamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 INCHI=InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 INCHIAUX=HUASEDVYRABWCV-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132935 SCANS=3211 159.112701 49.943001 173.529633 100.0 398.149231 67.417999 630.335815 96.017998 END IONS BEGIN IONS TITLE=CCMSLIB00010132936 PEPMASS=712.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Talaporfin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2cc3[nH]c(cc4nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c5nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]5CCC(=O)O)C(C(=O)O)=C4C)c(CC)c3C INCHI=InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1 INCHIAUX=SIEXFRDYNDREBM-BRXYURPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132936 SCANS=3212 77.038559 8.414 78.04644 3.642 79.054169 14.481 90.046349 2.975 91.054192 27.222 95.04911 10.609 102.046463 3.074 103.054184 9.552 105.069771 9.264 107.049088 11.061 118.041405 4.003 119.049095 5.955 121.064667 6.493 133.064697 6.038 134.072601 11.074 135.044174 13.84 149.702408 9.585 149.713303 11.278 149.716232 36.161999 149.718567 7.317 149.724808 14.355 150.06752 35.472 165.091141 100.0 166.087189 6.386 173.51651 10.843 173.52002 14.874 173.522217 15.002 173.525284 17.15 173.527008 4.815 181.08606 6.122 225.139145 5.536 237.138077 6.611 239.082397 7.855 405.207794 6.244 407.222504 9.065 420.235748 5.444 421.240356 45.765999 433.239105 5.974 434.247131 8.898 435.256958 12.724 465.231506 11.81 479.245087 7.048 485.301422 17.868 537.25061 39.723999 668.309265 11.547 712.304138 7.922 END IONS BEGIN IONS TITLE=CCMSLIB00010132937 PEPMASS=712.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Talaporfin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2cc3[nH]c(cc4nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c5nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]5CCC(=O)O)C(C(=O)O)=C4C)c(CC)c3C INCHI=InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1 INCHIAUX=SIEXFRDYNDREBM-BRXYURPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132937 SCANS=3213 105.069717 12.156 121.06459 7.855 133.064575 7.922 135.04454 7.05 149.702408 12.577 149.712631 10.567 149.724808 18.834999 150.06749 46.542 165.091156 100.0 166.087189 8.38 173.51651 14.227 173.52002 19.514999 181.08606 8.032 225.139145 7.264 237.138077 8.674 239.082397 10.306 405.207794 8.193 407.222504 11.895 420.235748 7.143 421.240356 60.049 433.239105 7.839 434.247131 11.675 435.256958 16.695 465.231506 15.496 479.245087 9.247 485.301422 23.444 537.251282 52.120998 668.309265 15.15 712.304138 10.394 END IONS BEGIN IONS TITLE=CCMSLIB00010132938 PEPMASS=712.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Talaporfin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2cc3[nH]c(cc4nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c5nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]5CCC(=O)O)C(C(=O)O)=C4C)c(CC)c3C INCHI=InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1 INCHIAUX=SIEXFRDYNDREBM-BRXYURPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132938 SCANS=3214 105.069717 12.156 121.06459 7.855 133.064575 7.922 135.04454 7.05 150.06749 46.542 165.091125 100.0 166.087189 8.38 173.520721 19.514999 181.08606 8.032 225.139145 7.264 237.138077 8.674 239.082397 10.306 405.207794 8.193 407.222504 11.895 420.235748 7.143 421.240356 60.049 433.239105 7.839 434.247131 11.675 435.256958 16.695 465.231506 15.496 479.245087 9.247 END IONS BEGIN IONS TITLE=CCMSLIB00010132939 PEPMASS=712.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Talaporfin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2cc3[nH]c(cc4nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c5nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]5CCC(=O)O)C(C(=O)O)=C4C)c(CC)c3C INCHI=InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1 INCHIAUX=SIEXFRDYNDREBM-BRXYURPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132939 SCANS=3215 165.091217 100.0 173.51651 18.830999 485.300751 21.190001 537.251343 68.987999 668.309265 20.054001 END IONS BEGIN IONS TITLE=CCMSLIB00010132940 PEPMASS=712.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Talaporfin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2cc3[nH]c(cc4nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c5nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]5CCC(=O)O)C(C(=O)O)=C4C)c(CC)c3C INCHI=InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1 INCHIAUX=SIEXFRDYNDREBM-BRXYURPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132940 SCANS=3216 149.702408 53.646999 149.712631 45.073002 149.724808 80.342003 165.091141 46.882999 173.519196 71.869003 485.30188 100.0 537.250854 33.334999 712.304138 44.334 END IONS BEGIN IONS TITLE=CCMSLIB00010132941 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132941 SCANS=3217 41.038689 0.061 41.470879 0.045 41.473072 0.05 42.033936 0.04 43.017982 0.013 44.049591 0.026 50.015209 0.445 51.023018 3.401 51.025261 0.013 52.030849 2.246 52.033142 0.008 52.344143 0.031 53.00227 0.013 53.038666 1.062 54.010056 0.02 55.017921 0.305 55.054317 0.057 58.065144 0.043 60.281422 0.057 60.28495 0.055 62.015121 0.053 63.022968 0.41 65.038612 4.01 65.04113 0.016 66.046463 0.013 67.054268 0.124 70.065147 0.092 72.080772 1.009 72.0877 0.029 76.0308 0.185 77.038651 2.231 77.040672 0.031 78.034004 0.294 78.041473 0.025 78.043625 0.081 78.04644 22.936001 78.0485 0.351 78.050674 0.068 78.05294 0.021 78.055206 0.01 78.062027 0.008 79.017876 0.164 79.041702 0.024 79.054237 0.04 80.025688 0.008 80.049591 0.011 81.033562 0.071 89.039162 0.036 90.047112 0.037 91.05014 0.014 91.054276 9.735 91.056915 0.124 91.060379 0.07 91.064491 0.054 91.067551 0.04 92.036934 0.007 92.0494 0.01 92.062088 0.017 93.033638 0.021 93.069969 0.486 94.041412 0.009 94.065147 0.15 95.045662 0.027 95.049225 7.789 95.052055 0.085 95.055534 0.067 95.060249 0.051 95.063187 0.036 96.044472 0.532 97.05352 0.016 102.046585 0.018 103.054306 0.141 104.049606 0.011 105.0336 0.062 105.044846 1.049 106.041458 1.929 106.044975 0.015 106.065216 0.008 107.049248 0.317 107.060455 0.01 109.064957 0.027 110.060074 0.017 118.065269 0.095 119.049408 0.015 119.060577 0.74 120.057999 0.032 120.068352 0.033 120.973557 0.01 120.99144 0.027 121.020599 0.03 121.037857 0.012 121.044533 0.346 121.050896 0.026 121.055664 0.045 121.059708 0.242 121.064903 100.0 121.0672 0.648 121.069923 0.308 121.073494 1.611 121.075958 0.795 121.080849 1.364 121.083229 0.012 121.085403 0.893 121.091454 0.375 121.097282 0.214 121.102745 0.104 121.108795 0.077 121.114906 0.042 121.126106 0.028 121.133194 0.023 121.13813 0.024 121.144569 0.023 122.067673 0.028 132.068298 0.01 133.076141 0.135 135.055695 0.008 135.092072 0.074 149.715408 0.038 149.717728 0.029 164.118668 0.394 173.520477 0.019 173.524826 0.019 173.527298 0.015 178.135361 0.026 197.107529 0.013 226.110626 0.02 239.119507 0.019 241.059616 0.046 241.07634 0.158 241.088058 0.087 241.115005 0.021 241.119232 0.042 241.122284 0.032 241.134232 27.101 241.148422 0.044 241.180435 0.21 241.192032 0.229 241.208588 0.078 241.225037 0.046 241.24025 0.021 286.192322 2.441 END IONS BEGIN IONS TITLE=CCMSLIB00010132942 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132942 SCANS=3218 41.470879 0.045 41.473072 0.05 44.049591 0.026 50.015411 0.03 51.023247 0.172 52.031376 0.049 52.344143 0.031 53.038631 0.335 55.017883 0.21 58.065109 0.043 60.281422 0.057 60.285351 0.055 65.038658 0.291 67.054192 0.03 70.065147 0.092 72.080772 1.009 72.0877 0.029 77.038712 1.038 78.033699 0.023 78.046577 1.324 79.017738 0.046 79.054184 0.036 81.033524 0.048 89.039848 0.036 90.047539 0.037 91.054306 4.462 91.060669 0.07 91.064491 0.054 91.067551 0.04 93.069969 0.486 94.064949 0.033 95.049255 3.781 95.05574 0.067 95.060211 0.051 95.063187 0.036 96.044563 0.107 103.054283 0.141 105.044891 0.498 106.041519 0.671 107.049095 0.028 119.060661 0.74 120.058182 0.032 120.99144 0.027 121.020599 0.03 121.044502 0.346 121.064919 100.0 121.073509 1.611 121.075478 0.124 121.080856 1.364 121.085388 0.893 121.091454 0.375 121.097282 0.214 121.102745 0.104 121.108795 0.077 121.114906 0.042 121.126106 0.028 121.133194 0.023 121.13813 0.024 121.144569 0.023 122.067673 0.028 133.076172 0.107 135.092133 0.074 164.118668 0.394 173.520157 0.019 173.527298 0.015 178.135361 0.026 239.119507 0.019 241.059616 0.046 241.07634 0.158 241.088058 0.087 241.134369 27.101 241.180435 0.21 241.192032 0.229 241.208588 0.078 241.225037 0.046 241.24025 0.021 286.192322 2.441 END IONS BEGIN IONS TITLE=CCMSLIB00010132943 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132943 SCANS=3219 121.064659 99.297997 121.075661 12.138 241.134079 100.0 286.192444 26.552999 END IONS BEGIN IONS TITLE=CCMSLIB00010132944 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132944 SCANS=3220 44.049591 0.026 50.015411 0.03 51.023102 0.172 52.031174 0.049 52.344143 0.031 53.038631 0.335 55.017883 0.21 58.065109 0.043 65.038658 0.291 67.054192 0.03 70.065163 0.092 72.080772 1.009 77.038658 1.038 78.033699 0.023 78.046501 1.324 79.017738 0.046 79.054184 0.036 81.033524 0.048 89.039948 0.036 90.047592 0.037 91.054298 4.462 91.060669 0.07 91.064491 0.054 91.067551 0.04 93.069969 0.486 94.064949 0.033 95.049263 3.781 95.05574 0.067 95.060211 0.051 95.063187 0.036 96.044563 0.107 103.054283 0.141 105.044891 0.498 106.041489 0.671 107.049095 0.028 119.060738 0.351 120.058182 0.032 121.020599 0.03 121.064896 100.0 121.073364 1.057 121.080879 0.882 121.085381 0.739 121.091522 0.338 121.097336 0.214 121.102638 0.075 121.108749 0.056 121.115234 0.04 121.13813 0.024 122.067711 0.028 133.076233 0.107 135.092667 0.039 173.527298 0.015 END IONS BEGIN IONS TITLE=CCMSLIB00010132945 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132945 SCANS=3221 41.472958 0.032 51.023575 0.042 52.031456 0.033 70.065094 0.032 72.08065 0.972 72.0877 0.029 77.039085 0.054 78.046944 0.126 89.039711 0.025 90.047318 0.035 91.054352 0.124 95.049034 0.073 106.041626 0.044 119.060555 0.741 121.064766 100.0 121.07402 1.238 121.080658 1.366 121.085075 0.895 121.091209 0.376 121.097084 0.202 121.10247 0.104 121.10878 0.077 121.114655 0.042 121.126106 0.028 122.067635 0.028 133.075989 0.038 135.091995 0.074 164.118484 0.148 241.076782 0.064 241.088135 0.042 241.134674 9.85 241.180618 0.064 241.192551 0.07 241.208221 0.031 286.192505 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010132946 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132946 SCANS=3222 41.470879 0.064 41.473145 0.071 51.023769 0.032 52.031628 0.042 60.281422 0.081 60.285351 0.078 72.080894 1.289 77.039581 0.051 78.047203 0.127 90.047859 0.025 91.054695 0.072 95.049133 0.039 106.042015 0.044 119.060776 0.6 120.99144 0.038 121.044502 0.492 121.065163 100.0 121.073204 2.289 121.075287 0.17 121.081543 0.532 121.085915 0.753 121.091789 0.291 121.097488 0.193 121.103302 0.091 121.108887 0.063 121.114784 0.029 121.133194 0.033 121.144569 0.032 135.091843 0.048 164.118744 0.56 173.520157 0.027 178.135361 0.036 239.119507 0.027 241.059616 0.065 241.076172 0.224 241.088013 0.124 241.134262 38.494999 241.180374 0.299 241.191879 0.325 241.208725 0.11 241.225037 0.066 241.24025 0.029 286.192322 3.467 END IONS BEGIN IONS TITLE=CCMSLIB00010132947 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132947 SCANS=3223 44.049591 0.026 50.015411 0.03 51.023102 0.172 52.031174 0.049 52.344143 0.031 53.038631 0.335 55.017883 0.21 58.065109 0.043 65.038658 0.291 67.054192 0.03 70.065163 0.092 72.080772 1.009 77.038658 1.038 78.033699 0.023 78.046509 1.324 79.017738 0.046 79.054184 0.036 81.033524 0.048 89.039948 0.036 90.047592 0.037 91.054306 4.462 91.060669 0.07 91.064491 0.054 91.067551 0.04 93.069969 0.486 94.064949 0.033 95.049271 3.781 95.05574 0.067 95.060211 0.051 95.063187 0.036 96.044563 0.107 103.054283 0.141 105.044914 0.498 106.041489 0.671 107.049095 0.028 119.060738 0.351 120.058182 0.032 121.020599 0.03 121.064903 100.0 121.073334 1.057 121.080879 0.882 121.085381 0.739 121.091522 0.338 121.097336 0.214 121.102638 0.075 121.108749 0.056 121.115234 0.04 121.13813 0.024 122.067711 0.028 133.076233 0.107 135.092667 0.039 END IONS BEGIN IONS TITLE=CCMSLIB00010132948 PEPMASS=286.191 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=MCE-DRUG NAME=pyrilamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132948 SCANS=3224 41.470879 0.064 41.473145 0.071 51.023769 0.032 52.031628 0.042 60.281422 0.081 60.285351 0.078 72.080894 1.289 77.039581 0.051 78.047203 0.127 90.047859 0.025 91.054695 0.072 95.049133 0.039 106.042015 0.044 119.060776 0.6 120.99144 0.038 121.044502 0.492 121.065178 100.0 121.073204 2.289 121.081543 0.532 121.085915 0.753 121.091789 0.291 121.097488 0.193 121.103302 0.091 121.108887 0.063 121.114784 0.029 121.133194 0.033 121.144569 0.032 135.091843 0.048 164.118744 0.56 178.135361 0.036 239.119507 0.027 241.059616 0.065 241.076172 0.224 241.088013 0.124 241.134277 38.494999 241.180374 0.299 241.191879 0.325 241.208725 0.11 241.225037 0.066 241.24025 0.029 286.192322 3.467 END IONS BEGIN IONS TITLE=CCMSLIB00010132949 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132949 SCANS=3225 40.018333 0.011 41.026134 0.244 41.513325 0.012 42.010178 0.03 44.049553 0.195 45.033562 0.017 46.514835 0.174 46.639996 0.011 46.766781 0.018 48.001011 0.219 48.003799 0.158 49.830196 0.037 50.015285 0.025 51.023071 0.125 52.018284 0.025 52.030903 0.025 53.002346 0.028 53.513767 0.318 54.010136 0.023 56.049515 0.784 57.013577 0.934 57.03347 0.062 59.029217 0.139 61.007351 0.026 62.015182 0.121 63.022991 0.392 64.01825 0.069 64.030815 0.036 65.026115 0.521 65.038643 0.098 66.010147 0.141 66.021332 0.034 66.033882 0.041 67.017982 0.013 67.041756 0.074 68.005783 0.028 68.049606 0.037 71.02932 0.016 74.015213 0.032 74.060036 0.875 75.023026 0.222 76.018303 0.019 76.030762 0.039 77.038605 0.017 78.033974 0.825 78.046387 0.018 79.041733 0.095 80.025787 0.044 81.013557 0.894 82.008797 0.081 82.021446 0.137 82.028748 0.034 83.029205 0.965 83.031319 0.018 84.037102 0.079 85.007385 0.014 86.015175 0.44 87.010422 0.08 87.022995 0.153 88.018242 0.41 88.030846 1.213 88.033279 0.018 89.026039 0.029 89.038658 0.117 90.033897 0.055 90.046577 0.023 91.041756 0.026 91.054268 0.151 92.025879 0.758 92.037064 3.586 92.040054 0.049 92.049515 0.032 92.070618 1.007 93.021103 2.375 93.024063 0.033 93.033615 0.049 93.044777 0.368 93.057411 0.012 94.021523 0.517 94.028908 1.667 94.031975 0.024 94.05262 0.142 95.029312 0.26 95.049149 0.021 95.060448 0.251 96.044563 0.078 99.010437 0.026 99.023041 0.035 100.018272 0.069 101.026047 0.014 101.038559 0.012 102.034042 0.011 102.046463 0.253 103.041695 0.065 104.037102 0.046 104.049614 0.034 105.013596 0.316 106.008865 0.067 106.021439 1.205 106.023636 0.015 107.029266 0.974 107.085594 0.078 108.02449 0.45 108.03714 1.048 109.032448 0.013 109.039635 0.044 109.045029 0.017 109.076324 0.032 110.016487 0.504 111.010452 0.035 111.023018 0.083 111.048027 0.013 112.018265 0.307 112.028549 0.011 112.030884 0.532 113.026115 0.433 113.039124 0.765 114.033966 0.317 114.04657 0.135 115.041817 0.298 115.054375 0.029 116.025841 0.039 116.037079 0.015 116.049652 0.053 117.021133 0.179 117.044823 0.012 117.057472 0.061 118.021423 0.016 118.052795 0.015 119.024254 0.011 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0.019 139.029221 0.048 139.03743 0.008 139.041885 3.579 139.044525 0.037 139.047745 0.03 139.050095 0.015 140.037109 0.161 140.049683 2.448 140.052185 0.02 140.056168 0.019 141.044968 0.056 141.057526 0.045 142.052826 0.186 143.036819 0.081 144.037216 0.024 144.044632 0.079 145.032471 0.047 146.036942 0.011 146.040329 1.14 147.035583 0.244 147.04808 0.027 148.019623 0.143 148.030869 0.042 148.051636 0.032 148.055923 0.028 149.039902 0.03 149.702713 0.017 149.709732 0.029 149.713959 0.024 149.716003 0.047 149.721466 0.034 149.725098 0.02 149.727692 0.019 150.035141 0.071 150.047806 0.854 151.042999 0.053 152.050507 0.023 153.044876 0.03 154.040237 0.117 155.035706 0.021 155.060654 0.03 156.024567 0.033 156.04451 0.133 157.032532 0.085 157.040176 0.013 157.044937 0.034 157.052475 5.099 157.055664 0.079 157.060104 0.039 157.06218 0.013 157.064651 0.014 158.010681 0.011 158.021515 0.007 158.025345 0.023 158.027679 0.024 158.030243 0.041 158.0327 0.118 158.037323 0.124 158.040237 15.283 158.043396 0.183 158.047073 0.134 158.050201 0.044 158.052933 0.032 158.055344 0.013 158.060104 0.073 159.033585 0.016 159.035675 0.073 159.038071 0.031 159.040298 0.067 159.044083 0.024 159.048096 9.841 159.051041 0.178 159.055267 0.083 159.058151 0.025 159.060471 0.037 160.032455 0.048 160.039505 0.014 160.043396 1.91 160.046814 0.032 160.051483 0.022 160.055939 0.25 161.027496 0.072 161.063797 0.016 162.035385 0.011 162.058624 0.023 163.043182 0.026 163.050247 0.012 164.037216 0.016 164.050751 0.139 164.620255 0.007 165.045044 1.591 165.04924 0.012 165.057541 0.013 166.044556 0.038 166.052872 5.361 166.060974 0.038 166.063446 0.018 166.065964 0.025 167.037033 0.031 167.048203 0.046 167.05217 0.023 167.056595 0.011 167.060699 2.665 168.044861 0.058 168.056 0.014 168.068542 0.119 169.0327 0.019 169.040085 0.055 169.076416 0.166 170.04039 0.016 171.035782 0.064 171.048218 0.018 172.056137 0.029 173.064056 0.019 173.51796 0.035 173.52182 0.033 173.524765 0.04 173.527786 0.034 174.035507 0.032 175.043259 0.053 176.051041 0.033 177.046371 0.042 177.059006 0.048 179.06102 0.012 180.06871 0.014 181.07663 0.111 182.048111 0.016 182.084396 0.05 183.035873 0.033 183.055817 0.063 183.079559 0.077 184.04364 0.207 184.06366 0.759 185.041962 0.016 185.051514 2.279 185.06102 0.014 185.063919 0.018 185.071426 0.226 185.988022 0.011 186.004913 0.011 186.013306 0.012 186.016037 0.022 186.018311 0.021 186.019867 0.05 186.027084 0.021 186.029861 0.027 186.032272 0.017 186.035568 0.057 186.037964 0.033 186.040817 0.059 186.043579 0.081 186.046417 0.156 186.04921 0.453 186.050705 0.567 186.059067 62.386002 186.066666 0.282 186.068832 0.478 186.071747 0.134 186.074554 0.098 186.077301 0.066 186.080093 0.033 186.082779 0.031 186.085587 0.036 186.088379 0.014 186.089813 0.043 186.096176 0.015 186.097824 0.056 186.102402 0.013 186.104965 0.017 186.10907 0.026 186.235886 0.012 187.030457 0.011 187.033325 0.025 187.035721 0.012 187.039673 0.034 187.043243 3.715 187.05336 0.028 187.058121 0.08 187.062408 0.067 187.06691 8.913 187.076935 0.067 187.079437 0.018 187.082016 0.011 188.038635 0.024 188.050995 0.16 188.057846 0.023 188.074814 1.19 189.046005 0.04 189.082596 0.062 190.030472 0.046 191.061295 0.016 192.068848 0.043 193.040192 0.252 193.051605 0.015 193.076492 0.016 194.048004 0.161 194.059494 0.011 194.071671 0.02 195.055893 0.198 196.063553 0.355 197.035248 0.026 197.051407 0.051 197.071609 0.135 198.059937 0.028 199.067062 0.114 202.054337 0.023 203.062271 0.104 204.046219 0.044 204.072327 0.023 206.069794 0.021 208.040649 0.031 211.050888 0.151 212.038727 0.027 212.058716 0.032 212.063187 0.034 212.075851 0.073 213.046646 0.838 213.066483 0.076 213.070267 0.174 213.082932 0.172 213.839294 0.016 213.862549 0.016 213.952271 0.023 213.963898 0.032 213.977356 0.047 213.98027 0.018 213.988312 0.018 213.995239 0.011 214.006027 0.267 214.016281 0.269 214.021255 0.033 214.024643 0.047 214.028214 0.046 214.031418 0.068 214.035065 0.074 214.038452 0.2 214.041992 0.64 214.044403 0.717 214.054077 100.0 214.05838 1.342 214.06366 0.434 214.066193 0.705 214.069656 0.294 214.073074 0.165 214.076431 0.085 214.080185 0.051 214.083313 0.054 214.086182 0.022 214.091904 0.178 214.097214 0.035 214.099991 0.017 214.103165 0.29 214.10701 0.018 214.110825 0.012 214.11438 0.012 214.116867 0.116 214.122055 0.017 214.130432 0.064 214.134598 0.011 214.141037 0.017 214.143982 0.037 214.148132 0.019 214.246033 0.013 214.27243 0.017 215.061996 2.903 215.073853 0.013 215.08577 0.031 215.098694 0.035 216.057983 0.017 216.069885 0.157 216.093338 0.037 217.041397 0.479 217.07782 0.071 220.064987 0.168 220.087875 0.024 226.078598 0.053 229.101547 0.048 231.05806 0.022 231.081314 0.059 232.064392 0.036 232.088989 0.34 241.102768 0.034 243.08136 0.105 244.089401 0.043 246.04425 0.158 274.100525 0.024 287.107727 0.025 312.964111 0.086 314.980042 0.119 321.961548 0.056 338.979889 0.056 340.959076 0.1 341.990326 0.049 356.007965 0.022 357.984344 0.03 358.96994 0.157 369.986755 0.058 414.012421 0.117 431.883179 0.067 431.911835 0.065 432.021973 9.825 432.132843 0.042 432.161041 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010132950 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132950 SCANS=3226 44.049541 0.353 48.001011 0.499 48.003799 0.36 53.511646 0.232 53.514942 0.236 56.0495 1.783 57.033463 0.142 68.049744 0.052 74.060028 1.992 78.034019 0.124 79.041664 0.216 82.028732 0.078 91.054436 0.06 92.070602 2.291 93.020973 0.134 93.044708 0.155 94.028801 0.2 94.052559 0.323 95.06041 0.571 107.085594 0.178 109.039635 0.1 109.076324 0.072 119.060333 0.067 119.085648 0.958 135.047363 0.081 135.080597 0.259 148.051636 0.072 149.721619 0.064 157.052917 0.108 158.040817 0.141 159.048218 0.556 162.058624 0.053 166.052979 0.227 167.060837 0.091 168.068497 0.208 169.076462 0.378 173.51796 0.08 173.521317 0.076 173.525146 0.085 173.528503 0.078 181.07663 0.254 182.084396 0.114 183.079559 0.175 184.063583 0.307 185.051224 0.125 185.070877 0.075 186.020325 0.114 186.059158 17.264999 186.090439 0.098 186.098434 0.128 186.109619 0.06 187.043839 1.064 187.067047 6.275 188.057846 0.053 188.07486 2.241 189.082489 0.119 194.047424 0.061 195.056046 0.253 196.063583 0.808 197.071655 0.308 198.060287 0.064 199.066956 0.26 203.062866 0.076 204.072327 0.053 206.069794 0.049 208.040085 0.072 212.059006 0.072 212.075851 0.166 213.046432 0.571 213.069656 0.313 213.952271 0.053 213.963898 0.073 213.977356 0.107 214.005814 0.608 214.016174 0.613 214.054199 100.0 214.091949 0.404 214.103104 0.661 214.116882 0.265 214.130219 0.146 214.143982 0.084 215.061951 2.805 215.099487 0.051 216.07019 0.254 217.041855 0.111 217.077896 0.131 220.064987 0.382 220.08725 0.055 226.078598 0.121 229.101547 0.11 231.05806 0.051 231.081314 0.133 232.064392 0.082 232.088989 0.773 241.102768 0.076 243.08136 0.239 244.089401 0.099 246.04425 0.36 274.100525 0.054 287.107727 0.056 312.964111 0.196 314.980042 0.27 321.961548 0.129 338.979889 0.127 340.959076 0.228 341.990326 0.111 356.007965 0.051 357.984344 0.069 358.96994 0.358 369.986755 0.132 414.012421 0.266 431.883179 0.152 431.911835 0.148 432.021973 22.360001 432.132843 0.095 432.161041 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010132951 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132951 SCANS=3227 44.049541 0.353 53.511646 0.232 53.514942 0.236 56.0495 1.783 57.033463 0.142 68.049744 0.052 74.06002 1.992 78.034019 0.124 79.041664 0.216 82.028732 0.078 91.054436 0.06 92.07061 2.291 93.020973 0.134 93.044708 0.155 94.028801 0.2 94.052559 0.323 95.06041 0.571 107.085594 0.178 109.039635 0.1 109.076324 0.072 119.060333 0.067 119.085678 0.353 135.047363 0.081 135.080399 0.072 148.051636 0.072 157.052917 0.108 158.040817 0.141 159.048218 0.556 162.058624 0.053 166.052979 0.227 167.060837 0.091 168.068497 0.208 169.076462 0.378 173.51796 0.08 173.522171 0.076 181.07663 0.254 182.084396 0.114 183.079559 0.175 184.063583 0.307 185.051224 0.125 185.070877 0.075 186.020325 0.114 186.059158 17.264999 186.090439 0.098 186.098434 0.128 186.109619 0.06 187.043839 1.064 187.067047 6.275 188.057846 0.053 188.07486 2.241 189.082489 0.119 194.047424 0.061 195.056046 0.253 196.063583 0.808 197.071655 0.308 198.060287 0.064 199.066956 0.26 203.062866 0.076 204.072327 0.053 206.069794 0.049 208.040085 0.072 212.059006 0.072 212.075851 0.166 213.046432 0.571 213.069656 0.313 213.952271 0.053 213.963898 0.073 213.977356 0.107 214.005814 0.608 214.016174 0.613 214.054184 100.0 214.091949 0.404 214.103104 0.661 214.116882 0.265 214.130219 0.146 214.143982 0.084 215.061951 2.805 215.099487 0.051 216.07019 0.254 217.041855 0.111 217.077896 0.131 220.064987 0.382 220.08725 0.055 226.078598 0.121 229.101547 0.11 231.05806 0.051 231.081314 0.133 232.064392 0.082 232.088989 0.773 241.102768 0.076 243.08136 0.239 244.089401 0.099 246.04425 0.36 274.100525 0.054 287.107727 0.056 312.964111 0.196 314.980042 0.27 321.961548 0.129 338.979889 0.127 340.959015 0.228 341.990326 0.111 356.007965 0.051 357.984344 0.069 358.970093 0.116 369.986755 0.132 432.0224 0.107 END IONS BEGIN IONS TITLE=CCMSLIB00010132952 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132952 SCANS=3228 48.001011 2.231 48.003799 1.608 74.060074 1.116 92.070602 4.304 119.08564 4.285 135.080643 1.157 149.721619 0.285 173.525146 0.379 173.528503 0.348 214.054276 13.222 340.959351 0.242 358.969879 1.601 414.012421 1.188 431.883179 0.682 431.911835 0.662 432.021973 100.0 432.132843 0.425 432.161041 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010132953 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132953 SCANS=3229 92.070343 5.653 173.520432 7.896 214.054123 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132954 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132954 SCANS=3230 44.049629 0.353 53.51173 0.232 53.515026 0.198 56.049606 1.749 57.033577 0.142 68.049744 0.052 74.060143 1.966 78.034241 0.086 79.041779 0.216 82.028755 0.078 91.054436 0.06 92.070732 2.143 93.021042 0.134 93.04483 0.15 94.028946 0.199 94.052681 0.316 95.060509 0.571 107.085663 0.178 109.039696 0.075 109.07666 0.058 119.060349 0.067 119.08577 0.346 135.046661 0.054 135.080353 0.064 148.051636 0.072 157.05304 0.093 158.040985 0.138 159.04837 0.496 162.058624 0.053 166.053055 0.204 167.060959 0.091 168.068481 0.167 169.076523 0.328 173.522171 0.076 181.07666 0.182 182.084137 0.114 183.079666 0.175 184.06366 0.306 185.051208 0.107 185.070541 0.055 186.020325 0.114 186.059204 16.924 186.090652 0.082 186.098465 0.128 187.043839 1.064 187.067078 6.217 188.07489 2.143 189.082687 0.116 194.047424 0.061 195.055923 0.253 196.063644 0.796 197.071594 0.308 198.060287 0.064 199.067047 0.26 203.062988 0.053 208.039795 0.061 212.059784 0.072 212.07605 0.139 213.046387 0.571 213.06958 0.313 213.977356 0.107 214.005707 0.575 214.016174 0.613 214.054184 100.0 214.092087 0.399 214.103012 0.661 214.116882 0.265 214.130081 0.14 214.143982 0.084 215.061935 2.805 216.070084 0.254 217.041489 0.108 217.077591 0.131 220.064926 0.382 220.08725 0.055 226.078491 0.121 229.101532 0.11 231.080933 0.11 232.064407 0.082 232.088928 0.754 241.102921 0.065 243.081085 0.239 244.089355 0.099 246.044266 0.36 274.100525 0.054 287.108765 0.054 312.963928 0.192 314.979553 0.236 321.961426 0.129 338.97937 0.105 340.958801 0.228 341.989624 0.083 357.983246 0.069 358.970428 0.116 369.986725 0.104 432.021179 0.097 END IONS BEGIN IONS TITLE=CCMSLIB00010132955 PEPMASS=432.021 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=MCE-DRUG NAME=Pimasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 INCHIAUX=VIUAUNHCRHHYNE-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132955 SCANS=3231 48.001011 2.231 48.003799 1.608 74.060074 1.116 92.070602 4.304 119.08564 4.285 135.080643 1.157 149.721619 0.285 173.528503 0.348 214.054276 13.222 340.959351 0.242 358.969879 1.601 414.012421 1.188 431.883179 0.682 431.911835 0.662 432.021973 100.0 432.132843 0.425 432.161041 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010132956 PEPMASS=436.234 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=MCE-DRUG NAME=LY3200882 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132956 SCANS=3232 46.469452 1.593 55.054062 2.115 135.091751 3.381 149.69545 0.891 149.701904 0.858 149.708237 2.107 149.711044 1.948 149.713486 2.103 149.716125 7.542 149.718475 1.24 149.722168 2.0 149.728256 1.432 173.519257 2.766 173.522568 3.285 173.525833 2.713 183.091644 2.156 210.102936 10.055 211.11055 14.942 212.11824 2.482 228.113876 10.663 243.100967 3.367 277.145447 2.343 291.161407 1.92 360.183014 1.933 418.223969 100.0 436.236053 21.295 END IONS BEGIN IONS TITLE=CCMSLIB00010132957 PEPMASS=436.234 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=MCE-DRUG NAME=LY3200882 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132957 SCANS=3233 55.054062 4.908 135.091751 7.844 173.519257 6.417 183.091644 5.002 210.102936 23.329 211.11055 34.667 212.11824 5.758 228.113876 24.739 243.100967 7.812 277.145447 5.436 291.161407 4.454 360.183014 4.485 418.224579 100.0 436.236053 49.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010132958 PEPMASS=436.234 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=MCE-DRUG NAME=LY3200882 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132958 SCANS=3234 55.054062 11.587 135.091751 18.518 173.518143 11.795 183.091644 11.81 210.102936 55.077 211.110733 81.845001 212.11824 13.594 228.113876 58.405998 243.100967 18.444 277.145447 12.834 291.161407 10.516 360.183014 10.588 418.225433 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132959 PEPMASS=436.234 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=MCE-DRUG NAME=LY3200882 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132959 SCANS=3235 173.520126 12.989 418.225586 27.201 436.236053 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132961 PEPMASS=436.234 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=MCE-DRUG NAME=LY3200882 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132961 SCANS=3237 55.054062 11.587 135.091751 18.518 173.518143 11.795 183.091644 11.81 210.102936 55.077 211.110794 81.845001 212.11824 13.594 228.113876 58.405998 243.100967 18.444 277.145447 12.834 291.161407 10.516 360.183014 10.588 418.225372 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132964 PEPMASS=628.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Metrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132964 SCANS=3240 42.033939 1.723 43.017921 1.424 53.00222 0.598 56.049526 3.321 63.022976 0.727 65.038589 1.9 77.038605 1.574 78.033867 0.572 79.054253 1.92 82.06514 0.777 84.044426 0.638 90.03392 0.852 91.017944 0.566 91.041672 1.093 92.0495 7.098 94.028748 1.454 94.065102 0.842 95.049217 0.629 104.049477 3.614 105.044762 0.609 106.065178 4.687 108.04438 0.573 118.065109 1.062 119.036621 0.879 120.044357 1.128 131.060532 1.034 132.044479 3.835 133.052139 0.586 133.076126 2.468 134.060089 9.284 136.039215 0.636 145.07605 0.804 146.060135 0.59 147.03154 0.893 149.71344 0.854 149.716049 4.588 149.718216 0.68 158.047485 1.25 159.055313 1.261 160.039429 4.254 161.071045 3.411 162.055023 19.552999 162.07869 3.727 173.071182 9.88 173.521088 1.152 173.523651 3.162 173.526611 2.741 175.0867 0.927 179.057968 0.731 186.042786 0.721 188.034393 4.209 188.058197 4.15 191.045288 0.665 201.06601 9.058 202.07338 2.111 203.081726 6.2 204.089584 2.138 205.060532 2.5 205.073593 0.585 206.045227 1.469 206.068619 6.337 219.076797 0.88 229.061203 2.011 232.048019 1.146 233.055817 4.722 247.071625 100.0 331.966522 1.784 374.984436 8.543 END IONS BEGIN IONS TITLE=CCMSLIB00010132965 PEPMASS=628.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Metrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132965 SCANS=3241 134.059814 4.452 160.039322 3.162 161.07103 7.28 162.054779 21.115 162.078537 7.044 173.071167 3.373 173.523315 6.748 173.527557 5.85 201.065842 11.383 202.07338 4.506 203.081757 8.889 204.0896 4.563 205.060257 5.335 206.045288 2.893 206.06839 13.524 233.055695 10.077 247.071747 100.0 331.966522 3.806 374.984589 18.232 END IONS BEGIN IONS TITLE=CCMSLIB00010132966 PEPMASS=628.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Metrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132966 SCANS=3242 134.059814 6.542 160.039322 4.647 161.07103 10.698 162.054779 31.030001 162.078537 10.352 173.071167 4.957 173.527557 8.597 201.065842 16.728001 202.07338 6.622 203.081757 13.062 204.0896 6.706 205.060257 7.84 206.045288 4.251 206.068649 19.875 233.055832 14.809 247.071747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132967 PEPMASS=628.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Metrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132967 SCANS=3243 173.524002 6.738 206.067047 2.557 233.055237 3.06 247.071655 100.0 331.966522 3.806 374.984283 18.077999 END IONS BEGIN IONS TITLE=CCMSLIB00010132968 PEPMASS=628.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Metrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132968 SCANS=3244 173.522629 32.356998 247.072174 100.0 374.984894 87.426003 END IONS BEGIN IONS TITLE=CCMSLIB00010132969 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132969 SCANS=3245 42.518299 0.077 43.017948 1.014 44.049599 0.398 46.272579 0.188 46.274483 0.213 51.023052 0.075 53.038692 0.075 55.017906 0.282 57.069828 0.102 60.044403 0.636 61.010742 0.11 62.018497 0.159 63.022953 0.587 65.038612 0.353 74.015129 0.081 75.023018 0.051 76.0308 0.08 77.038612 0.307 78.046417 0.373 86.060028 0.869 89.03862 0.547 91.05426 1.164 95.049179 0.623 98.01516 0.136 102.046432 0.698 103.054298 0.116 105.04483 0.09 114.046524 0.235 115.049484 0.062 115.054276 12.241 115.056847 0.154 115.058411 0.141 116.057625 0.107 116.062111 0.384 117.069855 0.154 119.049141 0.089 124.030769 0.048 125.038559 0.075 126.046432 1.48 127.054291 0.898 128.062149 3.803 129.044739 0.064 129.069992 3.095 130.041382 0.093 132.057129 0.188 139.054321 0.432 140.062164 0.294 141.0616 0.055 141.06456 0.215 141.069962 31.591999 141.076431 0.208 141.080261 0.078 142.041504 0.611 142.072922 0.074 142.07782 7.09 142.081268 0.063 143.049255 0.357 143.085648 0.076 144.057037 0.437 145.064896 2.109 149.038651 0.063 149.711151 0.046 149.713684 0.152 149.715286 0.186 149.71756 0.217 150.046509 0.92 151.054337 1.998 152.055359 0.122 152.059555 0.348 152.062134 20.983999 152.069366 0.172 153.060532 0.063 153.062653 0.156 153.069946 23.931 153.076981 0.182 153.079346 0.056 154.070297 0.086 154.077789 17.555 154.085083 0.102 154.107071 0.138 155.049225 1.66 155.060516 1.116 155.085632 8.157 155.570602 0.062 156.057083 1.229 157.064941 0.68 157.101303 0.125 158.072769 0.662 159.080673 0.094 165.070206 0.109 167.086014 0.105 168.057175 0.713 169.056442 0.108 169.060669 0.053 169.064987 17.131001 169.07341 0.127 170.061844 0.058 170.064117 0.171 170.072784 32.896 170.081009 0.204 170.083862 0.091 170.10733 0.211 171.080673 1.612 173.522751 0.093 173.52417 0.111 173.530151 0.095 175.075592 0.083 179.060638 0.324 181.076309 1.167 183.080612 0.277 184.088501 0.75 185.046356 0.205 185.057297 0.67 185.065186 0.438 185.080826 0.115 185.083649 0.175 185.086441 0.455 185.088486 0.39 185.096298 100.0 185.103821 0.156 185.106018 0.518 185.10878 0.165 185.114365 0.055 185.12735 0.682 185.135101 0.765 185.146637 0.273 185.15683 0.13 185.167618 0.121 202.123001 18.028 202.167419 0.133 224.096344 0.351 227.107132 0.723 244.133713 14.532 244.26413 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010132970 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132970 SCANS=3246 43.017956 1.014 44.049599 0.398 46.272579 0.188 46.275223 0.213 55.017914 0.239 57.069828 0.102 60.044403 0.636 61.010742 0.11 62.018497 0.159 86.060028 0.869 91.054329 0.111 95.049141 0.363 115.054329 1.841 117.069656 0.095 127.054161 0.138 128.062164 1.764 129.070007 3.095 141.070114 4.069 142.07782 5.822 143.049164 0.107 144.056946 0.384 145.06488 0.844 149.718597 0.217 152.06221 6.455 153.069992 20.49 154.07782 17.555 154.107071 0.138 155.04921 1.66 155.061508 0.255 155.085632 8.157 156.057114 1.229 157.064941 0.655 158.072769 0.662 159.08078 0.094 165.070297 0.109 167.086014 0.105 168.057617 0.102 169.065063 9.419 170.072861 32.896 170.10733 0.211 171.080658 1.612 173.523636 0.104 173.530151 0.095 179.060699 0.14 181.076324 1.097 183.08049 0.277 184.088455 0.75 185.046356 0.205 185.057297 0.67 185.065186 0.438 185.096344 100.0 185.12735 0.682 185.135101 0.765 185.146637 0.273 185.15683 0.13 185.167618 0.121 202.123001 18.028 202.167419 0.133 224.096207 0.351 227.107285 0.502 244.133713 14.532 244.26413 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010132971 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132971 SCANS=3247 43.01796 3.081 44.049599 1.209 55.017914 0.725 57.069828 0.31 60.044453 0.913 61.010742 0.334 62.018578 0.484 86.060089 1.093 91.054329 0.337 95.049141 1.103 115.054329 5.595 117.069656 0.289 127.054161 0.421 128.062164 5.361 129.070007 9.409 141.070038 12.369 142.07782 17.698999 143.049164 0.325 144.056946 1.169 145.06488 2.564 152.06221 19.624001 153.069977 62.285999 154.07782 53.365002 154.107071 0.419 155.04921 5.045 155.061508 0.776 155.085648 24.795 156.057114 3.735 157.064941 1.99 158.072769 2.011 159.08078 0.287 165.070297 0.33 167.086014 0.319 168.057617 0.309 169.065063 28.632 170.072861 100.0 170.10733 0.64 171.080658 4.9 173.530151 0.287 179.060699 0.427 181.076324 3.335 183.08049 0.842 184.088455 2.28 185.096436 22.893 END IONS BEGIN IONS TITLE=CCMSLIB00010132972 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132972 SCANS=3248 46.272663 0.23 46.275185 0.155 60.04446 0.685 86.060127 0.792 141.071945 0.118 153.07077 0.36 154.077942 0.343 155.085663 0.278 170.073029 0.678 173.523636 0.127 184.08847 0.186 185.046432 0.211 185.057388 0.736 185.065292 0.537 185.096436 100.0 185.127472 0.517 185.1353 0.686 185.146591 0.269 185.156937 0.136 202.123047 22.096001 202.167419 0.163 224.09613 0.431 227.107285 0.615 244.133713 17.812 244.263947 0.628 END IONS BEGIN IONS TITLE=CCMSLIB00010132973 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132973 SCANS=3249 43.017929 0.118 46.272491 0.184 46.275242 0.213 60.044327 0.636 62.018383 0.109 86.059929 0.869 141.071167 0.13 149.718597 0.217 153.070053 0.868 154.077698 0.806 155.08551 0.709 170.072906 1.534 185.046295 0.205 185.057205 0.67 185.065063 0.412 185.096252 100.0 185.127274 0.682 185.134964 0.765 185.146667 0.273 185.156738 0.13 185.167618 0.121 202.12291 9.338 224.096329 0.215 227.107269 0.449 244.133728 3.962 244.264343 0.423 END IONS BEGIN IONS TITLE=CCMSLIB00010132974 PEPMASS=266.175 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=MCE-DRUG NAME=oxprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCOc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 INCHIAUX=CEMAWMOMDPGJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132974 SCANS=3250 41.038631 2.168 43.017963 0.196 43.054279 2.831 44.0495 0.83 56.049461 23.580999 56.052689 0.449 58.065117 4.983 60.04438 0.598 70.065109 0.445 72.080757 88.283997 72.084167 0.989 72.087791 1.142 74.059998 8.181 77.038651 0.245 79.054146 1.058 84.080696 0.507 91.054192 1.666 95.049004 1.308 98.096451 4.751 100.112045 0.904 102.04644 0.366 102.091393 1.039 103.054253 0.826 105.069824 2.829 107.049095 1.688 115.054245 1.014 116.10704 34.467999 116.109039 0.535 117.070007 0.316 119.001244 0.228 119.04924 0.197 120.056885 0.238 121.028473 0.751 122.036102 0.67 123.044189 0.799 128.062119 1.015 131.04924 0.577 131.08577 0.205 133.064819 0.516 135.044067 1.408 143.085617 0.28 145.064835 0.67 147.044128 0.772 147.080521 0.936 148.051987 0.957 149.059753 0.234 149.714966 0.916 149.71756 0.775 159.080383 0.456 161.059891 0.43 161.096207 0.364 163.075531 1.222 171.080658 0.262 173.524094 0.423 189.091232 6.496 206.11792 2.265 210.112762 0.419 224.128632 1.608 225.136429 26.940001 248.164856 4.907 266.119537 1.825 266.175629 100.0 266.241974 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010132975 PEPMASS=266.175 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=MCE-DRUG NAME=oxprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCOc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 INCHIAUX=CEMAWMOMDPGJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132975 SCANS=3251 41.038559 2.162 43.054203 2.633 44.049473 0.83 56.049416 23.580999 56.052689 0.449 58.065105 4.983 60.044346 0.598 70.065086 0.445 72.080727 59.611 72.084976 0.989 72.087791 1.142 74.059959 8.011 79.0541 1.058 84.080643 0.507 91.054108 1.666 95.049004 1.308 98.096466 4.751 100.112015 0.904 102.0914 1.039 103.054207 0.826 105.069794 2.829 107.049049 1.688 115.054222 0.532 116.107124 22.039 121.028488 0.751 122.036102 0.67 123.044189 0.799 131.049347 0.577 135.044067 1.408 147.044174 0.767 147.080643 0.936 148.052078 0.679 159.080475 0.456 163.075531 1.222 173.52446 0.407 189.091339 2.916 206.11795 2.265 224.128738 1.608 225.136429 26.940001 248.164932 3.695 266.119537 1.825 266.175629 100.0 266.241974 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010132976 PEPMASS=266.175 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=MCE-DRUG NAME=oxprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCOc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 INCHIAUX=CEMAWMOMDPGJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132976 SCANS=3252 41.038559 3.627 43.054203 4.418 44.049473 1.392 56.049389 39.557999 56.052689 0.753 58.065014 8.359 60.044346 1.003 70.065086 0.747 72.080612 100.0 72.085426 1.659 72.087791 1.915 74.059883 13.438 79.0541 1.775 84.080643 0.851 91.054108 2.795 95.049004 2.195 98.096344 3.476 100.111969 1.517 103.054207 1.386 105.069794 4.745 107.049049 2.832 115.054222 0.892 116.106972 6.287 121.028488 1.259 122.036102 1.124 123.044189 1.34 131.049347 0.968 135.044067 2.361 147.044174 1.287 148.052078 1.139 END IONS BEGIN IONS TITLE=CCMSLIB00010132977 PEPMASS=266.175 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=MCE-DRUG NAME=oxprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCOc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 INCHIAUX=CEMAWMOMDPGJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132977 SCANS=3253 56.049583 1.696 58.065228 2.075 72.080856 32.452999 74.060135 1.706 98.096542 3.406 102.091415 1.039 116.107185 22.039 147.08075 0.936 163.075562 1.032 173.52446 0.407 189.091339 2.372 206.118011 2.265 224.128586 1.608 225.136505 26.940001 248.164993 3.695 266.119812 1.825 266.175659 100.0 266.241974 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010132978 PEPMASS=266.175 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=MCE-DRUG NAME=oxprenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCOc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 INCHIAUX=CEMAWMOMDPGJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132978 SCANS=3254 56.049564 5.351 58.065186 6.116 72.08078 100.0 72.084404 1.759 74.060074 6.313 98.096466 10.633 100.112114 0.966 102.091377 2.038 116.107094 49.257 147.080521 1.95 159.080475 1.021 163.075516 2.736 189.091339 6.527 206.117874 4.377 224.128922 3.125 225.136322 38.085999 248.164841 6.025 266.118622 1.219 266.175507 78.874001 END IONS BEGIN IONS TITLE=CCMSLIB00010132979 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132979 SCANS=3255 42.033829 0.361 44.049431 5.315 44.979397 2.355 46.995068 0.172 50.015198 0.281 51.022984 2.828 53.038612 0.434 54.046471 0.135 56.049335 1.048 57.057182 0.455 58.064938 0.441 62.015144 0.676 63.022949 3.615 64.030769 0.866 65.038597 24.583 66.046394 0.354 68.979355 6.94 70.064911 1.001 74.015091 0.16 75.022903 0.215 77.038582 2.821 78.046394 0.372 79.05423 0.804 80.049469 0.236 81.98719 0.253 82.995033 0.282 89.038589 14.156 89.0411 0.227 90.046417 11.161 91.054237 4.529 92.049507 0.398 92.062119 0.173 93.057228 0.318 93.069901 0.311 94.065155 0.252 95.049156 5.601 96.044411 0.147 102.046501 0.143 103.054222 0.961 104.049484 2.537 105.044754 0.889 105.057312 2.124 105.069855 0.373 106.065109 1.996 107.08548 0.339 108.002869 1.253 109.006248 0.171 109.010681 41.140999 109.014854 0.421 109.017845 0.312 115.054283 0.459 116.049522 0.767 116.062141 0.294 117.052406 0.128 117.057343 25.396 117.059433 0.428 117.06218 0.216 117.069847 0.191 118.06514 7.542 119.072968 3.441 119.085426 0.578 120.075691 0.113 120.080795 19.082001 120.082932 0.187 120.085831 0.15 120.090988 0.225 121.010689 1.517 122.015114 0.15 123.026367 0.303 124.021507 0.409 126.04641 0.17 128.062027 0.202 130.065109 0.368 131.085602 0.673 132.068237 0.409 132.080856 0.599 133.076294 0.437 133.101257 0.818 134.060257 0.104 135.013809 0.163 136.021667 3.015 137.042007 0.429 145.088501 0.217 147.026367 0.298 147.091797 3.709 148.021652 10.985 148.034241 0.153 149.029572 2.447 149.711685 0.115 149.715225 0.288 149.717606 0.232 150.028122 0.191 150.030212 0.693 150.037323 100.0 150.045425 0.611 150.046509 0.382 151.045074 0.339 151.054398 0.116 152.06218 0.949 160.099701 0.231 161.10762 0.432 162.115387 1.093 164.053284 0.549 176.053299 0.958 180.081451 0.372 191.064117 0.557 193.079697 1.715 194.096924 0.265 213.061401 1.321 242.1008 0.444 256.11615 2.672 299.158112 38.666 END IONS BEGIN IONS TITLE=CCMSLIB00010132980 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132980 SCANS=3256 42.033737 0.848 44.049423 12.49 44.979282 1.577 56.049335 2.462 57.057182 1.068 58.064938 1.036 65.03846 1.022 70.064911 2.353 91.054123 1.447 93.057137 0.727 94.065208 0.592 104.049469 0.865 105.069855 0.876 106.065033 4.691 107.08548 0.796 109.010567 49.220001 109.017845 0.733 117.057289 14.239 118.065094 6.119 119.072945 5.158 119.085144 0.751 120.080788 17.482 120.090988 0.529 124.021507 0.962 130.065063 0.865 131.085602 1.581 132.068237 0.962 132.080856 1.407 133.076294 1.027 133.101257 1.921 136.021667 7.086 137.042007 1.009 145.088501 0.509 147.091782 2.71 148.021698 6.723 149.029633 2.404 150.037369 100.0 151.045074 0.797 160.099701 0.544 161.10762 1.016 162.115387 2.568 164.053284 1.291 176.053299 2.251 180.081451 0.875 191.064117 1.309 193.079697 4.031 194.096924 0.623 213.061401 3.105 242.1008 1.044 256.11615 6.279 299.158112 90.863998 END IONS BEGIN IONS TITLE=CCMSLIB00010132981 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132981 SCANS=3257 42.033737 1.66 44.049412 19.302 44.979286 3.088 56.049339 4.822 57.057205 1.784 58.064945 2.03 65.03846 2.002 70.064919 4.298 91.054123 2.834 93.057137 1.424 94.065208 1.159 104.049469 1.695 105.069855 1.716 106.065056 9.188 107.085594 1.208 109.010567 96.401001 109.017845 1.435 117.057281 27.888 118.065109 11.985 119.072952 10.103 119.085144 1.471 120.080788 34.240002 120.090988 1.036 124.021484 1.625 130.065063 1.694 131.085617 2.184 132.068375 1.883 132.080978 1.691 133.076385 1.242 133.101303 3.557 136.021683 13.878 147.091766 3.287 148.021683 9.388 149.029648 4.43 150.037384 100.0 151.044983 1.56 164.053253 2.528 180.081451 1.714 194.096924 1.221 213.061462 6.081 242.101288 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010132982 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132982 SCANS=3258 44.049561 3.633 117.057861 0.583 120.080978 1.08 147.091644 0.668 148.021622 1.784 150.037308 23.431999 161.107635 0.821 162.115295 2.827 176.053192 2.416 193.079697 4.436 256.115875 6.91 299.158081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132983 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132983 SCANS=3259 44.049397 12.49 44.979279 0.669 56.049335 2.41 57.057163 1.068 58.064926 0.875 70.064911 2.353 106.065002 4.223 107.085396 0.796 109.010567 16.295 117.057274 8.972 118.065063 3.729 119.072937 5.076 120.080772 16.398001 124.02153 0.962 131.085602 1.581 132.068054 0.725 132.08078 1.407 133.076233 1.027 133.101212 1.921 136.021637 3.635 137.042007 1.009 145.088501 0.509 147.091827 2.71 148.021713 6.723 149.029633 2.404 150.037369 100.0 151.045227 0.54 160.099701 0.544 161.107605 1.016 162.115524 1.731 164.053314 1.189 176.053406 2.251 191.064117 1.309 213.06134 2.973 242.100555 1.044 256.116516 4.834 299.159607 2.485 END IONS BEGIN IONS TITLE=CCMSLIB00010132984 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132984 SCANS=3260 42.033737 1.66 44.049404 19.302 44.979286 3.088 56.049339 4.822 57.057205 1.784 58.064945 2.03 65.03846 2.002 70.064949 4.298 91.054123 2.834 93.057137 1.424 94.065208 1.159 104.049469 1.695 105.069855 1.716 106.065056 9.188 107.085594 1.208 109.010567 96.401001 109.017845 1.435 117.057274 27.888 118.065086 11.985 119.072952 10.103 119.085144 1.471 120.080795 34.240002 120.090988 1.036 124.021484 1.625 130.065063 1.694 131.085617 2.184 132.068375 1.883 132.080978 1.691 133.076385 1.242 133.101303 3.557 136.021729 13.878 147.091766 3.287 148.021713 9.388 149.029648 4.43 150.037399 100.0 151.044983 1.56 164.053253 2.528 180.081451 1.714 194.096924 1.221 213.061462 6.081 242.101288 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010132985 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132985 SCANS=3261 44.049603 3.633 117.057861 0.583 120.080978 1.08 147.091644 0.668 148.021622 1.784 150.037369 23.431999 161.107635 0.821 162.115295 2.827 176.053192 2.416 193.079697 4.436 256.115875 6.91 299.158081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132986 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132986 SCANS=3262 44.049397 12.49 44.979279 0.669 56.049335 2.41 57.057163 1.068 58.064926 0.875 70.064911 2.353 106.065002 4.223 107.085396 0.796 109.010559 16.295 117.057281 8.972 118.065041 3.729 119.072937 5.076 120.080772 16.398001 124.02153 0.962 131.085602 1.581 132.068054 0.725 132.08078 1.407 133.076233 1.027 133.101212 1.921 136.021683 3.635 137.042007 1.009 145.088501 0.509 147.091827 2.71 148.021729 6.723 149.029633 2.404 150.037369 100.0 151.045227 0.54 160.099701 0.544 161.107605 1.016 162.115524 1.731 164.053314 1.189 176.053406 2.251 191.064117 1.309 213.06134 2.973 242.100555 1.044 256.116547 4.834 299.159607 2.485 END IONS BEGIN IONS TITLE=CCMSLIB00010132987 PEPMASS=413.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Opicapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132987 SCANS=3263 50.015167 2.927 51.022984 4.563 52.030815 17.655001 53.002251 7.998 54.010067 0.836 55.017883 1.754 61.007309 2.383 62.015129 5.895 63.022934 3.312 64.018181 0.993 65.038658 0.461 68.025574 1.416 68.997101 2.543 78.010048 0.461 79.01783 4.41 80.013054 0.823 80.025642 1.439 82.00502 0.408 90.033852 3.851 91.041695 0.361 92.013077 2.358 98.999649 0.513 107.01265 0.772 108.020599 78.272003 108.024284 0.73 108.044395 0.454 115.029221 0.529 116.037025 0.694 117.044769 8.464 118.052597 0.599 123.007591 1.584 123.994919 1.227 124.015533 1.271 125.002762 0.723 126.010597 0.672 129.044724 0.438 135.055344 0.884 136.015533 65.472 136.021576 0.534 137.010788 1.055 142.026306 0.752 142.04007 0.423 143.047897 0.897 144.055695 12.313 145.03978 0.452 145.063705 0.57 149.713333 0.331 149.715622 2.022 149.717865 0.901 151.00264 8.28 151.005814 0.759 152.010361 0.358 152.013702 1.883 153.021484 1.313 160.979477 0.634 163.005768 0.682 164.013626 1.228 165.005859 1.674 167.060181 0.315 169.016556 0.313 173.523026 1.142 173.526062 0.872 173.529205 0.872 178.016953 1.475 179.024673 1.899 180.032501 6.27 180.055786 0.864 181.063599 0.676 182.008545 100.0 182.016037 0.463 182.01825 0.861 186.982697 0.386 191.048004 0.396 192.055847 0.471 193.063553 1.158 194.071472 0.313 195.055206 0.35 199.990662 1.176 205.051147 0.505 206.058899 0.43 207.066864 1.974 213.993652 3.337 214.977707 0.484 215.00148 26.573 215.024673 0.469 215.985443 0.658 216.009567 1.552 216.032715 1.154 216.9935 3.051 217.040497 0.4 220.050888 0.678 222.06636 0.596 228.032578 0.329 229.040558 0.508 232.004318 1.764 234.054016 0.581 239.00174 0.704 241.988373 0.862 242.035751 0.711 251.001678 1.387 256.027435 0.323 257.035492 1.573 264.009521 1.221 277.005676 0.944 278.01297 0.972 278.996796 1.323 280.004639 1.202 292.004517 3.564 304.999664 2.509 306.007385 2.284 319.99942 2.473 322.004089 0.698 349.000244 0.822 413.005035 14.661 END IONS BEGIN IONS TITLE=CCMSLIB00010132988 PEPMASS=413.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Opicapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132988 SCANS=3264 68.025452 1.695 79.017555 1.337 92.013023 1.828 107.012589 1.484 108.020363 8.271 123.007545 3.046 136.015503 45.955002 142.026413 1.446 144.055618 2.153 151.00264 15.923 165.005951 2.594 173.529205 1.677 179.024551 1.764 180.032227 2.412 182.008636 100.0 199.990662 2.262 213.993561 3.454 215.001511 20.698999 216.009995 1.641 216.993546 5.868 232.004318 3.391 239.00174 1.354 241.988373 1.658 251.001801 2.668 257.035858 1.983 264.009766 1.868 277.006439 1.815 278.013397 1.87 278.996796 2.544 280.004639 2.311 292.004578 6.853 304.999786 4.825 306.007355 4.391 319.99942 4.755 322.004089 1.342 349.000244 1.58 413.005035 28.194 END IONS BEGIN IONS TITLE=CCMSLIB00010132989 PEPMASS=413.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Opicapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132989 SCANS=3265 68.025452 2.841 79.017555 2.24 92.012939 3.065 107.012589 2.488 108.020363 13.865 123.007545 5.106 136.015472 77.030998 142.026413 2.424 144.055618 3.609 151.00264 26.690001 165.005936 4.348 173.529205 2.811 179.024643 2.957 180.032227 4.043 182.008652 100.0 199.990906 3.792 213.993698 5.79 215.001633 19.017 216.009995 2.75 216.993515 9.835 232.003952 2.519 251.002182 4.472 257.035858 3.323 264.009766 3.132 277.006439 3.043 278.013977 3.134 280.005798 2.98 292.004791 10.92 305.000854 3.345 306.007935 2.654 END IONS BEGIN IONS TITLE=CCMSLIB00010132990 PEPMASS=413.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Opicapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132990 SCANS=3266 182.00856 24.736 215.000977 15.789 413.005035 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132991 PEPMASS=413.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Opicapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132991 SCANS=3267 92.013145 1.348 136.015625 11.109 151.00264 3.687 165.005997 1.325 179.02446 1.628 182.008636 100.0 199.990356 1.854 213.993408 2.921 215.001572 20.698999 216.993591 2.913 232.004486 3.391 239.00174 1.354 241.988373 1.658 251.001251 1.84 278.012817 1.859 278.996796 2.544 280.003723 2.311 292.004395 6.853 304.999329 4.825 306.007141 4.391 319.99942 4.755 322.004089 1.342 349.000244 1.58 END IONS BEGIN IONS TITLE=CCMSLIB00010132992 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132992 SCANS=3268 42.033905 5.552 44.049541 1.89 44.34763 1.657 56.0494 10.187 56.964725 8.076 58.06493 37.308998 70.064964 22.143 70.980438 2.246 79.053902 4.138 83.060341 3.343 84.067955 3.418 84.080376 3.3 90.046181 8.012 91.053955 6.051 98.083794 11.27 99.091476 28.132 100.099159 4.193 100.99099 3.521 105.044556 9.922 105.069725 5.296 109.064445 2.961 118.041115 26.535999 119.001518 1.442 119.048958 52.202 119.059647 5.916 124.021629 7.059 131.048996 8.036 133.101456 2.722 135.013641 7.041 136.021515 28.941999 149.016968 5.998 149.702759 1.669 149.709915 2.556 149.714462 6.093 149.717346 8.898 149.726212 2.364 151.03241 20.259001 157.100937 2.683 163.032745 5.631 172.075317 1.309 173.522858 4.808 173.525024 4.603 173.527496 4.89 173.530579 3.778 175.03273 2.848 176.027817 32.785999 177.048645 3.402 190.065323 2.73 194.09668 7.252 195.104462 11.187 198.109146 1.921 201.057358 1.29 203.073242 4.13 203.100937 6.943 203.603714 2.634 204.081024 4.735 205.076263 1.676 209.107956 4.421 212.106354 3.813 212.60849 1.338 214.065399 2.291 215.060532 2.074 216.068497 2.035 217.076141 1.383 217.132904 2.634 221.107941 3.736 222.092041 11.376 223.09967 51.215 224.107529 79.288002 237.10289 3.492 247.087524 8.054 249.102463 5.292 252.048126 2.996 261.10318 10.221 262.10498 4.069 263.10611 5.812 264.113617 5.129 281.087067 5.082 334.700134 3.212 365.141541 3.581 371.131989 3.692 399.127838 100.0 499.227356 41.325001 END IONS BEGIN IONS TITLE=CCMSLIB00010132993 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132993 SCANS=3269 56.049294 10.236 56.964588 5.978 58.06493 37.488998 70.064888 22.249001 79.053902 4.157 84.067856 3.434 84.080376 3.315 90.046181 8.05 91.053955 6.08 98.083611 8.376 99.091339 28.267 100.099159 4.213 105.044556 9.97 105.069656 5.322 109.064445 2.975 118.041115 26.663 119.048958 52.452999 119.059647 5.945 124.021629 7.093 131.048996 8.075 133.101456 2.735 135.013641 7.075 136.021515 29.082001 149.016968 6.026 151.03241 20.356001 157.100937 2.696 163.032745 5.658 173.522964 4.508 173.527557 4.913 173.530579 3.796 175.03273 2.862 176.027817 32.944 177.048645 3.418 194.09668 7.287 195.104462 11.241 203.100632 6.977 203.603714 2.646 209.107956 4.442 212.106216 3.791 217.132904 2.646 221.107941 3.754 222.092072 11.431 223.09967 51.460999 224.107529 79.669998 237.10289 3.509 247.087524 8.093 249.102463 5.318 252.048126 3.011 261.10318 10.27 262.10498 4.089 263.10611 5.839 264.113617 5.153 281.087067 5.107 334.700134 3.228 365.141541 3.598 371.131989 3.709 399.128174 100.0 499.227356 41.522999 END IONS BEGIN IONS TITLE=CCMSLIB00010132994 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132994 SCANS=3270 56.049294 12.848 56.964588 7.503 58.06493 47.055 70.064888 27.927 79.053902 5.218 84.067856 4.311 90.046181 10.105 91.053955 7.631 98.083725 8.778 99.091408 35.48 100.099205 5.288 105.044556 12.514 105.069656 6.68 109.064445 3.734 118.041115 33.466999 119.048958 65.838997 119.059647 7.462 124.021629 8.903 131.048996 10.135 133.101456 3.433 135.013641 8.88 136.021515 36.502998 149.016968 7.564 151.03241 25.551001 163.032745 7.101 173.527557 6.167 175.03273 3.592 176.027817 41.351002 177.048645 4.29 194.09668 9.147 195.104462 14.11 209.107956 5.576 221.107941 4.713 222.092072 14.348 223.09967 64.593002 224.107529 100.0 237.10289 4.404 247.087524 10.158 249.102463 6.675 252.048126 3.779 261.10318 12.891 262.10498 5.133 263.10611 7.33 264.113617 6.469 281.087067 6.41 365.141541 4.516 371.131989 4.656 399.12973 15.18 END IONS BEGIN IONS TITLE=CCMSLIB00010132995 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132995 SCANS=3271 58.064911 2.824 70.06488 2.768 84.080376 3.315 98.083519 8.376 99.091248 25.988001 100.099091 2.736 157.100937 2.696 173.522964 4.508 203.100632 6.977 203.603714 2.646 212.106216 3.791 217.132904 2.646 224.107407 2.718 334.700134 3.228 399.128021 100.0 499.22699 15.037 END IONS BEGIN IONS TITLE=CCMSLIB00010132996 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132996 SCANS=3272 99.091492 7.52 173.530579 9.142 399.128082 86.796997 499.227509 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010132997 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132997 SCANS=3273 115.122681 10.879 149.704758 4.641 149.713562 12.589 149.717056 20.174 149.719666 6.091 149.721848 5.954 149.728058 3.867 173.518555 10.329 173.521881 7.264 173.526489 5.624 245.063782 21.813999 287.111328 16.655001 324.106934 9.519 351.117767 22.288 353.13327 6.978 393.164429 100.0 395.179047 12.138 507.279846 7.057 END IONS BEGIN IONS TITLE=CCMSLIB00010132998 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132998 SCANS=3274 115.122681 10.879 173.518555 10.329 245.063782 21.813999 287.111328 16.655001 324.106934 9.519 351.117767 22.288 353.13327 6.978 393.164429 100.0 395.179047 12.138 507.279846 7.057 END IONS BEGIN IONS TITLE=CCMSLIB00010132999 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010132999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010132999 SCANS=3275 115.12252 19.964001 173.518738 22.114 245.063782 47.098 287.111328 35.959 324.106934 20.551001 351.117767 48.122002 353.13327 15.065 393.164795 100.0 395.180725 25.194 END IONS BEGIN IONS TITLE=CCMSLIB00010133000 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133000 SCANS=3276 115.122559 10.879 173.518372 10.329 393.163696 100.0 395.17746 12.138 END IONS BEGIN IONS TITLE=CCMSLIB00010133001 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133001 SCANS=3277 115.123062 10.089 393.165161 100.0 507.279846 9.439 END IONS BEGIN IONS TITLE=CCMSLIB00010133006 PEPMASS=869.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dioscin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=VNONINPVFQTJOC-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133006 SCANS=3282 55.054279 6.183 57.033489 10.144 67.054192 7.239 69.033546 9.981 69.069801 10.33 71.048927 48.577999 79.054161 7.978 81.069717 9.808 83.04892 20.492001 85.028137 100.0 91.054199 12.431 93.069862 7.76 95.08548 5.931 102.046402 4.602 105.06974 15.337 111.0439 24.302999 115.054161 10.935 117.069893 4.607 121.101105 5.072 128.061981 19.747 129.054352 54.653999 129.069778 8.739 131.085495 6.919 133.101135 8.059 142.077682 8.179 143.085587 7.619 145.101181 6.436 147.065201 16.423 147.11673 12.162 149.713516 6.183 149.716965 25.076 153.054413 13.064 155.08522 4.449 157.101227 16.166 159.11673 7.701 169.101166 4.256 173.520294 27.285 173.523987 32.258999 173.526642 30.212 197.132523 4.675 239.091782 14.584 253.195206 77.350998 271.206177 33.779999 293.125244 11.357 END IONS BEGIN IONS TITLE=CCMSLIB00010133007 PEPMASS=869.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dioscin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=VNONINPVFQTJOC-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133007 SCANS=3283 57.033489 10.144 69.033546 9.981 69.069801 10.33 71.048828 48.577999 81.069633 9.808 83.04882 20.492001 85.028107 100.0 105.069519 10.082 111.0438 24.302999 129.054352 54.653999 147.065201 16.423 147.116714 10.508 149.717728 10.658 153.054413 13.064 157.101425 13.022 173.519608 27.285 173.526672 30.212 239.091782 14.584 253.195282 55.259998 271.20636 33.779999 293.125244 11.357 END IONS BEGIN IONS TITLE=CCMSLIB00010133008 PEPMASS=869.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dioscin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=VNONINPVFQTJOC-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133008 SCANS=3284 57.033489 22.188999 69.033546 21.834 69.069801 22.594999 71.048897 75.028 81.069633 21.455 83.048851 44.824001 85.028152 100.0 105.069519 22.052999 147.11676 22.986 157.101425 28.483999 173.526352 62.169998 253.195999 24.098 END IONS BEGIN IONS TITLE=CCMSLIB00010133009 PEPMASS=869.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dioscin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=VNONINPVFQTJOC-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133009 SCANS=3285 71.048782 48.577999 83.048782 18.669001 85.028046 100.0 111.043762 24.302999 129.054276 54.653999 147.065292 12.747 147.116653 10.083 153.054413 13.064 173.526978 30.212 239.091187 11.387 253.195068 55.259998 271.206116 33.779999 END IONS BEGIN IONS TITLE=CCMSLIB00010133010 PEPMASS=869.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dioscin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=VNONINPVFQTJOC-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133010 SCANS=3286 71.048805 36.084 85.028175 100.0 111.043846 37.516998 129.054428 99.269997 147.06514 33.290001 149.717728 21.603001 173.519608 55.306999 239.092255 29.561001 253.195419 48.173 271.206757 45.144001 293.125244 23.021 END IONS BEGIN IONS TITLE=CCMSLIB00010133016 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133016 SCANS=3292 41.026081 0.317 41.038654 0.993 42.033886 13.512 43.054302 0.405 44.049557 1.614 45.033512 1.154 48.580921 0.308 51.022976 2.675 53.03862 0.329 54.010094 0.112 54.033878 0.182 54.046436 0.554 55.017891 0.116 55.041698 1.596 56.049465 1.739 57.057156 1.653 58.065086 0.809 62.015102 0.324 63.022926 5.878 64.030754 1.748 68.049416 1.676 70.065056 20.68 70.067375 0.229 72.08075 0.214 77.038559 2.983 79.054214 0.329 81.033455 0.196 84.080681 4.431 85.052216 0.237 86.05986 2.374 86.096306 1.381 87.067673 3.647 92.02565 4.55 92.036888 0.283 95.049126 4.582 100.075653 5.528 105.044708 0.75 107.049171 0.929 112.075615 0.207 114.086571 0.476 114.088722 0.25 114.091293 100.0 114.093369 1.623 114.096024 0.812 114.099213 0.755 114.109818 0.436 121.028404 0.329 125.059723 4.64 135.044052 5.064 135.055344 0.41 149.701996 0.13 149.707474 0.228 149.71196 0.221 149.715637 0.767 149.718781 0.318 149.724014 0.173 149.727249 0.164 173.514465 0.219 173.51796 0.293 173.524078 0.395 173.526718 0.387 173.531677 0.232 188.082199 0.413 324.134064 0.238 350.150787 0.794 437.21875 15.531 END IONS BEGIN IONS TITLE=CCMSLIB00010133017 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133017 SCANS=3293 42.033775 5.202 45.033413 1.23 48.580921 0.659 56.049374 2.583 57.057156 3.534 58.064995 1.08 68.049194 1.01 70.064934 21.16 84.080589 8.456 86.059845 5.078 86.096214 2.954 87.067673 7.8 95.049149 0.481 100.075493 3.069 114.091202 100.0 114.099258 1.616 114.109818 0.933 121.028404 0.704 125.059669 1.676 135.043991 10.831 173.514465 0.469 173.51796 0.627 173.52681 0.828 173.531677 0.495 188.082245 0.884 324.134064 0.509 350.150787 1.697 437.21875 33.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010133018 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133018 SCANS=3294 42.033779 7.645 45.033417 1.807 56.049377 3.795 57.057156 5.194 58.064995 1.588 68.049194 1.484 70.064934 31.099001 84.080582 12.428 86.059837 7.462 86.096207 4.342 87.067665 10.559 95.049149 0.706 100.075523 2.901 114.091225 100.0 114.099159 1.508 114.109947 0.887 121.028404 1.034 125.059669 2.463 135.043991 15.918 173.52681 1.217 188.082245 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010133019 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133019 SCANS=3295 48.580921 1.983 100.075424 1.4 114.090897 54.942001 173.514465 1.413 173.51796 1.886 173.531677 1.491 350.150085 1.444 437.21875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133020 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133020 SCANS=3296 42.033772 2.202 45.033409 0.616 56.049366 1.119 57.057148 1.394 70.064941 12.405 84.080605 5.788 86.05986 3.134 86.096214 1.708 87.067673 7.8 100.075485 3.069 114.091232 100.0 114.099327 1.616 114.109734 0.933 135.044006 9.171 324.134064 0.509 350.151001 1.697 END IONS BEGIN IONS TITLE=CCMSLIB00010133021 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133021 SCANS=3297 42.033775 7.645 45.033417 1.807 56.049377 3.795 57.057148 5.194 58.064968 1.588 68.049194 1.484 70.064919 31.099001 84.080566 12.428 86.059814 7.462 86.096176 4.342 87.067642 10.559 95.049149 0.706 100.0755 2.901 114.091209 100.0 114.099159 1.508 114.109947 0.887 121.028404 1.034 125.059616 2.463 135.043976 15.918 173.526718 1.065 188.082245 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010133022 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133022 SCANS=3298 48.580921 1.983 100.075424 1.4 114.090851 54.942001 173.514465 1.413 173.531677 1.491 350.150085 1.444 437.218597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133023 PEPMASS=437.218 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=MCE-DRUG NAME=TEMANOGREL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133023 SCANS=3299 42.033772 2.202 45.033409 0.616 56.049366 1.119 57.057148 1.394 70.064926 12.405 84.080582 5.788 86.05986 3.134 86.096199 1.708 87.067642 7.8 100.075417 3.069 114.091209 100.0 114.099327 1.616 114.109734 0.933 135.043976 9.171 324.134064 0.509 350.151001 1.697 END IONS BEGIN IONS TITLE=CCMSLIB00010133024 PEPMASS=204.049 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=MCE-DRUG NAME=4-(2-Aminoethyl)benzenesulfonyl fluoride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(S(=O)(=O)F)cc1 INCHI=InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 INCHIAUX=MGSKVZWGBWPBTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133024 SCANS=3300 42.033909 0.221 46.754116 0.2 46.756798 0.174 50.015163 1.813 51.022976 10.004 52.0308 4.077 53.038616 1.597 54.046448 0.057 55.017883 0.08 62.015106 0.094 62.018505 0.101 63.022938 1.798 64.030724 0.121 65.038574 0.955 67.054245 0.065 74.015083 0.072 75.022942 0.156 76.030746 0.834 77.038551 4.277 77.040588 0.063 78.042961 0.055 78.046356 29.365 78.04847 0.628 78.051041 0.382 78.054436 0.414 78.056602 0.198 81.033485 0.066 84.959641 0.118 89.038559 0.394 90.046387 0.407 91.054176 2.947 92.062012 2.013 93.069824 0.434 94.041328 0.07 95.049118 16.535 95.051918 0.224 102.046379 0.89 103.054207 21.761 103.05751 0.298 103.060699 0.372 103.06665 0.277 103.070015 0.208 104.045418 0.352 104.047592 0.049 104.054985 0.056 104.058327 0.244 104.061996 100.0 104.065231 0.755 104.068634 1.677 104.074631 1.201 104.078094 0.892 104.082993 0.382 104.08757 0.209 105.044701 2.509 107.049156 0.416 111.026321 1.428 118.04129 0.445 118.065193 0.096 119.049049 0.208 120.057007 2.0 121.010605 0.214 121.064796 2.354 122.052612 0.117 123.060493 1.737 131.060364 0.765 137.005737 0.141 139.021347 0.302 149.005585 0.118 149.714249 0.103 149.717346 0.146 155.015945 0.205 167.016357 3.092 173.522705 0.06 173.525131 0.116 185.027634 0.153 186.971878 0.208 186.983109 0.694 186.991333 0.546 187.012589 0.108 187.014648 0.092 187.02272 98.416 187.032394 0.129 187.054337 0.459 187.062225 0.685 187.0737 0.238 187.084198 0.142 204.026855 0.106 204.049484 29.915001 204.094391 0.193 205.033447 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010133025 PEPMASS=204.049 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=MCE-DRUG NAME=4-(2-Aminoethyl)benzenesulfonyl fluoride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(S(=O)(=O)F)cc1 INCHI=InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 INCHIAUX=MGSKVZWGBWPBTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133025 SCANS=3301 42.033897 0.221 46.754116 0.2 46.756798 0.174 51.023041 0.261 53.03854 0.448 62.018505 0.101 77.038483 2.451 78.046242 22.146999 78.051132 0.382 78.054436 0.414 78.056602 0.198 84.959641 0.118 91.054131 2.947 92.061974 2.013 95.048981 6.539 102.046249 0.878 103.054169 21.761 103.061188 0.372 103.06665 0.277 103.070015 0.208 104.045418 0.352 104.061935 100.0 104.069 1.677 104.074631 1.201 104.078094 0.892 104.082993 0.382 104.08757 0.209 105.044579 1.283 107.049156 0.416 111.026329 1.428 119.048958 0.208 120.05703 2.0 121.064796 2.354 122.052551 0.117 123.060509 1.737 131.060349 0.765 137.005722 0.141 139.021378 0.302 149.005508 0.118 155.015945 0.205 167.016495 3.092 173.525543 0.116 185.027634 0.153 186.971878 0.208 186.983109 0.694 186.991333 0.546 187.022766 98.416 187.054337 0.459 187.062225 0.685 187.0737 0.238 187.084198 0.142 204.026855 0.106 204.049484 29.915001 204.094391 0.193 205.033447 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010133026 PEPMASS=204.049 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=MCE-DRUG NAME=4-(2-Aminoethyl)benzenesulfonyl fluoride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(S(=O)(=O)F)cc1 INCHI=InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 INCHIAUX=MGSKVZWGBWPBTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133026 SCANS=3302 51.023041 0.261 53.03854 0.448 77.038445 2.451 78.046242 22.146999 78.051132 0.382 78.054436 0.414 78.056602 0.198 84.959641 0.118 91.0541 2.947 92.061935 1.319 95.048981 6.539 102.046249 0.878 103.054138 21.761 103.061172 0.372 103.06665 0.277 103.070015 0.208 104.045456 0.352 104.06189 100.0 104.068909 1.677 104.074631 1.201 104.078087 0.892 104.082863 0.382 104.087723 0.209 105.044579 1.283 107.049194 0.18 119.048958 0.208 120.056976 0.622 121.064789 0.777 122.052551 0.117 131.060211 0.268 187.022537 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00010133027 PEPMASS=204.049 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=MCE-DRUG NAME=4-(2-Aminoethyl)benzenesulfonyl fluoride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(S(=O)(=O)F)cc1 INCHI=InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 INCHIAUX=MGSKVZWGBWPBTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133027 SCANS=3303 42.033817 0.23 46.754089 0.183 46.756664 0.206 77.03904 0.256 78.046387 0.512 91.054169 0.862 92.061951 2.883 95.049042 0.369 103.054176 11.962 103.061226 0.185 104.045357 0.345 104.061951 91.704002 104.069138 1.634 104.074638 1.044 104.078056 0.789 104.083199 0.328 104.087372 0.22 107.049049 0.452 111.026253 2.045 120.056999 2.864 121.064758 3.371 123.060455 2.487 131.060364 1.096 137.005722 0.202 139.021271 0.432 149.005508 0.169 155.015549 0.211 167.016434 4.428 185.027634 0.219 186.971786 0.234 186.982986 0.709 186.99115 0.487 187.02272 100.0 187.054245 0.593 187.062088 0.747 187.073257 0.22 187.084366 0.17 204.026855 0.151 204.049454 5.687 205.033356 0.469 END IONS BEGIN IONS TITLE=CCMSLIB00010133028 PEPMASS=204.049 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=MCE-DRUG NAME=4-(2-Aminoethyl)benzenesulfonyl fluoride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(S(=O)(=O)F)cc1 INCHI=InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 INCHIAUX=MGSKVZWGBWPBTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133028 SCANS=3304 42.033958 0.225 46.754131 0.204 46.756905 0.177 62.018505 0.103 91.05455 0.17 92.062119 0.775 103.054436 1.914 104.062187 16.240999 104.078354 0.133 107.049217 0.422 111.026482 0.705 120.057205 0.534 121.06501 0.44 123.060654 0.607 131.060486 0.158 139.021515 0.22 155.01622 0.208 167.016586 1.888 173.525543 0.118 186.971954 0.211 186.9832 0.705 186.991455 0.555 187.022797 100.0 187.054428 0.466 187.062317 0.696 187.073975 0.242 187.084061 0.144 204.049484 30.396 204.094391 0.196 205.033585 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010133029 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133029 SCANS=3305 41.57806 0.654 41.58033 0.463 42.03392 0.176 44.049538 0.542 50.015163 0.274 51.022984 4.105 51.028446 0.103 51.031094 0.09 52.03083 0.043 53.002266 0.045 53.038631 0.759 55.017868 0.03 55.054291 0.17 56.049519 0.741 57.013546 0.062 57.057449 0.071 58.065166 0.183 63.022938 0.145 65.038582 0.276 67.041679 0.059 67.054237 1.11 68.049461 0.131 69.069885 0.17 70.065086 0.421 74.015091 0.12 75.022934 1.546 76.030754 0.147 77.038582 1.729 78.04641 0.098 79.054245 0.226 80.0495 0.204 81.033531 0.054 81.05722 0.072 81.069908 0.172 82.065163 3.66 83.02916 0.083 84.080833 1.692 85.088676 1.622 89.038628 0.052 89.047279 0.084 89.053947 0.073 90.046394 0.048 91.054253 0.744 93.070023 0.217 93.549782 0.065 94.065201 0.872 95.029198 0.146 95.045586 0.053 95.049156 8.154 95.051933 0.1 95.07299 0.82 96.037018 0.061 96.080841 1.771 97.044838 0.553 98.096504 5.085 98.102798 0.062 101.038628 0.092 102.04644 0.692 103.054253 35.722 103.057564 0.146 103.061058 0.537 103.06678 0.498 103.070007 0.298 103.074959 0.105 105.033516 0.062 105.044754 1.215 105.069984 0.197 107.029213 0.041 107.049301 0.137 108.080849 0.191 109.044914 1.076 109.064888 0.248 109.088654 0.106 113.039742 0.438 115.054276 0.16 116.062241 0.093 117.057411 0.242 117.069931 0.207 118.065216 0.071 119.049255 0.156 121.044899 0.332 121.06498 0.969 122.052834 0.33 123.033287 0.171 123.035316 0.323 123.03933 0.453 123.055191 0.06 123.057602 0.028 123.060547 100.0 123.062729 0.161 123.065659 0.112 123.077217 1.234 123.081085 0.806 123.087936 0.272 123.093628 0.183 123.099442 0.126 124.051964 0.396 124.063385 0.063 126.046516 0.061 127.054489 0.029 128.062119 0.178 129.044739 0.137 129.070023 0.26 130.077881 0.177 131.0495 0.162 131.085663 0.162 132.080978 0.573 133.044922 0.225 133.065033 0.113 135.044495 0.525 135.047928 0.112 135.060699 0.733 135.080673 0.169 136.052139 9.783 136.055786 0.037 136.076401 0.081 137.059998 1.498 137.063614 0.086 138.071304 0.134 139.075562 0.537 141.070358 0.098 143.049423 0.228 143.085846 0.343 144.057266 0.281 145.06514 0.431 145.101685 0.063 146.052399 0.059 146.072998 0.258 147.060455 0.111 147.080887 0.267 148.055527 0.232 149.060959 0.303 149.076523 0.308 149.712952 0.032 149.715897 0.192 149.717773 0.141 150.071411 1.313 151.075684 4.056 152.058365 0.148 152.062149 0.1 152.087234 24.341999 152.110489 0.178 152.116028 0.197 152.124405 0.063 153.070023 0.042 155.085556 0.07 157.065109 0.314 158.073013 0.916 159.044662 0.063 159.080872 1.429 160.088593 0.638 161.06015 0.456 161.076645 0.121 161.096329 0.11 162.069916 0.167 163.076462 0.199 164.086166 0.46 165.091614 0.169 166.103088 1.61 167.070816 0.18 171.080978 0.601 172.089157 0.095 173.09668 0.599 173.521729 0.049 173.524872 0.091 173.526413 0.086 173.528763 0.086 174.068268 0.44 174.104523 1.201 175.076019 0.633 175.091705 0.059 175.112061 0.107 176.083176 0.032 176.086411 1.023 177.092072 0.624 178.08786 0.081 178.103165 5.28 183.081223 0.063 184.11203 0.084 185.096756 0.36 186.104492 0.186 187.076157 0.123 188.084396 0.201 188.120041 0.115 189.092407 0.957 189.094971 0.036 190.100021 0.71 191.107147 0.942 192.101761 0.062 201.092163 0.089 202.102692 0.765 202.123245 0.107 203.108643 0.323 203.110916 0.039 204.073547 0.276 204.103668 0.055 204.107285 0.094 204.109619 0.062 204.118851 43.089001 204.127716 0.078 204.129776 0.101 204.133026 0.028 204.154861 0.293 204.163696 0.335 204.177002 0.112 204.188675 0.066 205.122986 1.119 206.134674 0.479 207.142212 0.069 214.123383 0.34 216.100266 0.059 216.139359 0.112 217.123108 0.592 218.134689 1.628 219.140762 0.055 232.134109 5.956 234.14949 0.738 246.149841 0.219 250.144577 0.268 252.160477 0.06 264.159149 0.082 298.161774 0.209 310.161041 0.094 324.176788 0.463 326.155579 0.145 340.17157 0.24 341.179077 0.671 342.186615 0.071 344.16568 0.094 356.098267 0.25 356.119141 0.196 356.202087 39.959999 356.282562 0.227 356.306458 0.289 356.335815 0.121 374.100952 0.176 374.212738 31.506001 374.299469 0.189 374.32486 0.221 374.357605 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010133030 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133030 SCANS=3306 41.57806 0.654 41.58033 0.463 42.033932 0.176 44.049538 0.542 51.023151 0.147 51.028076 0.103 51.031094 0.09 53.038609 0.172 55.054279 0.17 56.049519 0.741 57.057449 0.071 58.065166 0.183 65.038452 0.087 67.054245 1.11 68.049461 0.131 69.069885 0.17 70.065086 0.421 77.038712 0.468 79.054245 0.226 80.0495 0.204 81.05722 0.072 81.069908 0.172 82.06517 3.66 84.080833 1.692 85.088676 1.622 89.047279 0.084 89.053947 0.073 91.054253 0.744 93.070023 0.217 93.549782 0.065 94.065216 0.872 95.049202 2.168 95.073006 0.82 96.080841 1.771 97.044922 0.214 98.096504 5.085 98.102798 0.062 102.046669 0.28 103.054283 35.722 103.06131 0.537 103.06678 0.498 103.070007 0.298 103.074959 0.105 105.044807 0.363 105.070015 0.197 107.049408 0.137 108.080849 0.191 109.044975 1.076 109.064911 0.248 109.088654 0.106 115.054283 0.16 116.062241 0.093 117.057526 0.144 117.069931 0.207 119.049416 0.144 121.04512 0.166 121.065002 0.969 122.052887 0.33 123.033287 0.171 123.03933 0.453 123.060585 100.0 123.077217 1.234 123.081085 0.806 123.087936 0.272 123.093628 0.183 123.099442 0.126 124.051964 0.396 124.063385 0.063 128.062195 0.109 129.070068 0.26 130.077881 0.177 131.0495 0.162 131.085663 0.162 132.081039 0.573 133.045135 0.114 133.065033 0.113 135.044708 0.525 135.060745 0.733 135.080673 0.169 136.05217 9.783 136.076401 0.081 137.060028 1.498 138.071304 0.134 139.075562 0.537 141.070358 0.098 143.049454 0.228 143.085846 0.343 144.057297 0.281 145.06517 0.431 145.101685 0.063 146.052399 0.059 146.072998 0.258 147.06041 0.111 147.080948 0.267 148.055389 0.232 149.060959 0.303 149.076523 0.308 150.071411 1.313 151.075745 4.056 152.058365 0.148 152.087265 24.341999 152.110489 0.178 152.116028 0.197 152.124405 0.063 155.085556 0.07 157.065155 0.314 158.073029 0.916 159.044662 0.063 159.080902 1.429 160.088623 0.638 161.060196 0.456 161.076645 0.121 161.096329 0.11 162.069916 0.167 163.076462 0.199 164.086166 0.46 165.091614 0.169 166.103104 1.61 167.070816 0.18 171.081009 0.601 172.089157 0.095 173.096695 0.599 173.526413 0.086 173.528763 0.086 174.068268 0.44 174.104538 1.201 175.076065 0.633 175.091705 0.059 175.112061 0.107 176.086212 1.023 177.092148 0.624 178.08786 0.081 178.103195 5.28 183.081223 0.063 184.11203 0.084 185.096832 0.36 186.104492 0.186 187.076157 0.123 188.084396 0.201 188.120041 0.115 189.092484 0.957 190.100098 0.71 191.107162 0.942 192.101761 0.062 201.092163 0.089 202.102661 0.765 202.123245 0.107 203.108643 0.323 204.073547 0.276 204.118988 43.089001 204.154861 0.293 204.163696 0.335 204.177002 0.112 204.188675 0.066 205.123077 1.119 206.134674 0.479 207.142212 0.069 214.123444 0.34 216.100266 0.059 216.139359 0.112 217.123184 0.592 218.134735 1.628 219.140762 0.055 232.13414 5.956 234.14949 0.738 246.149841 0.219 250.144577 0.268 252.160477 0.06 264.159149 0.082 298.162079 0.209 310.161041 0.094 324.176849 0.463 326.155579 0.145 340.17157 0.24 341.179138 0.671 342.186615 0.071 344.16568 0.094 356.098267 0.25 356.119141 0.196 356.202118 39.959999 356.282562 0.227 356.306458 0.289 356.335815 0.121 374.100952 0.176 374.212738 31.506001 374.299469 0.189 374.32486 0.221 374.357605 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010133031 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133031 SCANS=3307 123.060524 26.042999 152.087158 46.162998 204.118835 20.191 356.202881 100.0 374.214569 20.82 END IONS BEGIN IONS TITLE=CCMSLIB00010133032 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133032 SCANS=3308 42.033859 0.176 44.049503 0.542 51.023151 0.147 53.038609 0.172 55.054279 0.17 56.049469 0.741 57.05743 0.062 58.065125 0.183 65.038452 0.087 67.054192 1.11 68.049461 0.131 69.069824 0.17 70.065063 0.421 77.038635 0.468 79.054192 0.226 80.049461 0.204 81.05722 0.072 81.069832 0.172 82.065117 3.66 84.080788 1.692 85.0886 0.798 91.054245 0.744 93.070023 0.217 94.065186 0.872 95.049179 2.168 95.07296 0.82 96.080811 1.771 97.044922 0.214 98.096458 5.085 102.046669 0.28 103.054268 35.722 103.061394 0.537 103.06678 0.498 103.070007 0.298 103.074959 0.105 105.044807 0.363 105.070015 0.197 107.049408 0.137 108.080811 0.191 109.044914 1.076 109.064911 0.248 109.08873 0.106 115.054283 0.16 116.062241 0.093 117.057518 0.144 117.069931 0.207 119.049416 0.144 121.04512 0.166 121.064972 0.969 122.052864 0.33 123.033287 0.171 123.039276 0.453 123.060555 100.0 123.077118 1.234 123.080849 0.806 123.087875 0.272 123.093712 0.183 123.099533 0.126 124.051949 0.396 124.063385 0.063 128.062195 0.109 129.070099 0.26 130.077942 0.177 131.049515 0.162 131.085663 0.162 132.081009 0.573 133.045135 0.114 133.065033 0.113 135.044708 0.525 135.060745 0.733 135.080658 0.169 136.05217 9.783 136.076401 0.081 137.060013 1.498 138.071167 0.12 139.075577 0.537 141.070358 0.098 143.049545 0.228 143.085846 0.343 144.057404 0.281 145.06517 0.431 145.101685 0.063 146.052399 0.059 146.072891 0.258 147.06041 0.111 147.080948 0.267 148.055527 0.232 149.061127 0.303 149.076553 0.308 150.071396 1.313 151.07576 3.714 152.087387 5.497 155.085556 0.07 157.06517 0.314 158.073044 0.916 159.044662 0.063 159.080948 1.429 160.088684 0.638 161.060226 0.456 161.076736 0.117 161.096756 0.11 162.070099 0.167 163.076752 0.196 164.085861 0.46 165.091629 0.169 166.103195 0.437 171.081055 0.601 172.088989 0.095 173.096756 0.599 173.528671 0.086 174.068359 0.44 174.104614 1.201 175.076096 0.633 175.091705 0.059 175.111938 0.103 176.086472 1.023 177.092514 0.437 178.08786 0.081 178.103348 2.009 183.081223 0.063 184.111954 0.084 185.096954 0.36 186.104584 0.11 187.076492 0.123 188.084854 0.154 189.093155 0.739 190.100266 0.71 191.107178 0.244 201.09227 0.089 202.103058 0.765 202.123413 0.092 203.108704 0.323 204.073608 0.164 204.119186 23.459 204.164001 0.155 205.123413 0.332 206.134796 0.209 214.123672 0.3 216.100266 0.059 217.123871 0.098 218.135132 0.365 232.13443 3.028 246.150162 0.093 250.145676 0.074 298.162079 0.209 324.178162 0.096 326.156128 0.105 340.172363 0.24 341.180725 0.063 356.204254 0.309 374.21347 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010133033 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133033 SCANS=3309 41.578041 1.636 41.58033 1.158 89.047279 0.211 89.053947 0.183 93.549782 0.163 123.060616 4.041 151.075394 0.39 152.087143 26.584999 152.116074 0.217 166.102966 0.58 173.526413 0.215 173.529831 0.19 178.103058 0.505 204.118729 3.178 205.122894 0.271 217.122803 0.282 218.134399 0.267 232.134277 0.454 234.149353 1.847 252.160477 0.151 356.098267 0.625 356.119141 0.49 356.201996 100.0 356.282562 0.568 356.306458 0.723 356.335815 0.304 374.100952 0.439 374.212677 78.844002 374.299469 0.472 374.32486 0.553 374.357605 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010133034 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133034 SCANS=3310 41.578285 0.073 42.034096 0.101 44.049625 0.293 51.028076 0.136 51.031094 0.119 56.049618 0.503 57.057468 0.094 58.065243 0.131 67.054344 0.773 69.070053 0.084 70.065163 0.202 77.039101 0.116 79.054459 0.074 80.049599 0.092 81.070023 0.16 82.065247 3.37 84.08091 1.288 85.088715 2.144 91.054344 0.103 94.065308 0.372 95.049362 0.362 95.073212 0.23 96.080894 1.521 98.096565 5.306 98.102798 0.082 103.054375 11.42 103.060928 0.149 108.080902 0.149 109.045166 0.444 109.088562 0.117 117.057549 0.08 121.065063 0.574 122.052917 0.332 123.039391 0.572 123.060623 100.0 123.077408 0.875 123.08139 0.829 123.088005 0.289 123.093513 0.182 123.099304 0.104 124.051987 0.26 129.069916 0.091 130.077728 0.09 131.049454 0.093 132.08107 0.629 135.044739 0.123 135.060745 0.636 135.080704 0.136 136.052155 5.825 137.060043 0.779 138.071426 0.177 139.075562 0.684 143.049133 0.078 144.057053 0.152 145.065155 0.175 146.07338 0.087 147.080963 0.133 148.054901 0.087 149.06073 0.273 149.076492 0.39 150.071457 0.946 151.075729 5.362 152.058365 0.196 152.087296 32.183998 152.110489 0.235 152.115997 0.26 152.124405 0.083 157.065079 0.073 158.072998 0.553 159.08078 0.58 160.088531 0.556 161.060089 0.197 161.076553 0.16 161.09549 0.075 162.06958 0.126 163.076187 0.263 164.086533 0.505 165.091583 0.216 166.103104 2.129 167.070816 0.238 171.080841 0.231 172.089401 0.08 173.096619 0.552 173.527878 0.109 174.068176 0.568 174.104462 1.354 175.075989 0.367 175.112167 0.142 176.085724 0.71 177.091904 0.825 178.103149 6.981 184.112122 0.105 185.096649 0.348 186.104431 0.246 187.075455 0.076 188.084045 0.266 188.120041 0.153 189.091965 1.265 190.099899 0.857 191.107162 1.246 192.101761 0.082 201.09198 0.072 202.102234 0.968 202.123108 0.142 203.108566 0.336 204.073517 0.365 204.118881 56.971001 204.154861 0.388 204.163559 0.443 204.177002 0.148 204.188675 0.087 205.123001 1.479 206.134613 0.633 207.142212 0.091 214.12323 0.449 216.139359 0.148 217.123138 0.783 218.134674 2.152 219.140762 0.073 232.133987 7.875 234.14975 0.537 246.149704 0.29 250.144272 0.355 264.159149 0.108 310.161041 0.124 324.176575 0.613 326.155182 0.192 340.170715 0.3 341.178986 0.887 342.186615 0.093 344.16568 0.124 356.202423 11.44 374.213135 2.427 END IONS BEGIN IONS TITLE=CCMSLIB00010133035 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133035 SCANS=3311 42.033859 0.176 44.049503 0.542 51.023151 0.147 53.038609 0.172 55.054279 0.17 56.049469 0.741 57.05743 0.062 58.065125 0.183 65.038452 0.087 67.054192 1.11 68.049461 0.131 69.069824 0.17 70.065063 0.421 77.038635 0.468 79.054192 0.226 80.049461 0.204 81.05722 0.072 81.069832 0.172 82.065117 3.66 84.080788 1.692 85.0886 0.798 91.054245 0.744 93.070023 0.217 94.065186 0.872 95.049179 2.168 95.07296 0.82 96.080811 1.771 97.044922 0.214 98.096466 5.085 102.046669 0.28 103.054268 35.722 103.061394 0.537 103.06678 0.498 103.070007 0.298 103.074959 0.105 105.044807 0.363 105.070015 0.197 107.049408 0.137 108.080811 0.191 109.044914 1.076 109.064911 0.248 109.08873 0.106 115.054283 0.16 116.062241 0.093 117.057518 0.144 117.069931 0.207 119.049416 0.144 121.04512 0.166 121.064972 0.969 122.052864 0.33 123.033287 0.171 123.039276 0.453 123.060555 100.0 123.077118 1.234 123.080849 0.806 123.087875 0.272 123.093712 0.183 123.099533 0.126 124.051949 0.396 124.063385 0.063 128.062195 0.109 129.070099 0.26 130.077942 0.177 131.049515 0.162 131.085663 0.162 132.081009 0.573 133.045135 0.114 133.065033 0.113 135.044708 0.525 135.060745 0.733 135.080658 0.169 136.05217 9.783 136.076401 0.081 137.060013 1.498 138.071167 0.12 139.075577 0.537 141.070358 0.098 143.049545 0.228 143.085846 0.343 144.057404 0.281 145.06517 0.431 145.101685 0.063 146.052399 0.059 146.072891 0.258 147.06041 0.111 147.080948 0.267 148.055527 0.232 149.061127 0.303 149.076553 0.308 150.071396 1.313 151.07576 3.714 152.087387 5.497 155.085556 0.07 157.06517 0.314 158.073044 0.916 159.044662 0.063 159.080948 1.429 160.088684 0.638 161.060226 0.456 161.076736 0.117 161.096756 0.11 162.070099 0.167 163.076752 0.196 164.085861 0.46 165.091629 0.169 166.103195 0.437 171.081055 0.601 172.088989 0.095 173.096756 0.599 173.527954 0.086 174.068359 0.44 174.104614 1.201 175.076096 0.633 175.091705 0.059 175.111938 0.103 176.086472 1.023 177.092514 0.437 178.08786 0.081 178.103348 2.009 183.081223 0.063 184.111954 0.084 185.096954 0.36 186.104584 0.11 187.076492 0.123 188.084854 0.154 189.093155 0.739 190.100266 0.71 191.107178 0.244 201.09227 0.089 202.103058 0.765 202.123413 0.092 203.108704 0.323 204.073608 0.164 204.119202 23.459 204.164001 0.155 205.123413 0.332 206.134796 0.209 214.123672 0.3 216.100266 0.059 217.123871 0.098 218.135132 0.365 232.13443 3.028 246.150162 0.093 250.145676 0.074 298.162079 0.209 324.178162 0.096 326.156128 0.105 340.172363 0.24 341.180725 0.063 356.204254 0.309 374.21347 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010133036 PEPMASS=374.213 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=MCE-DRUG NAME=Volinanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1 INCHIAUX=HXTGXYRHXAGCFP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133036 SCANS=3312 41.578041 1.636 41.58033 1.158 89.047279 0.211 89.053947 0.183 93.549782 0.163 123.060616 4.041 151.075394 0.39 152.087143 26.584999 152.116074 0.217 166.102966 0.58 173.526413 0.215 178.103058 0.505 204.118729 3.178 205.122894 0.271 217.122803 0.282 218.134399 0.267 232.134277 0.454 234.149353 1.847 252.160477 0.151 356.098267 0.625 356.119141 0.49 356.201996 100.0 356.282562 0.568 356.306458 0.723 356.335815 0.304 374.100952 0.439 374.212677 78.844002 374.299469 0.472 374.32486 0.553 374.357605 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010133037 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133037 SCANS=3313 43.017937 3.12 44.049614 1.23 55.017784 21.063999 56.049442 5.289 57.057274 1.094 58.065079 6.393 59.930187 2.1 61.800743 1.787 61.804855 2.067 65.038582 0.945 68.049438 1.958 70.065048 20.458 71.06028 1.14 71.072914 0.839 83.060204 7.857 85.075829 2.549 86.059807 20.475 92.049622 1.271 98.060295 0.776 99.068008 1.83 100.075478 0.937 106.065269 0.856 109.076149 0.974 110.060104 2.609 112.073463 0.382 112.075539 61.153 112.082794 0.937 112.084953 0.946 112.089256 1.056 117.057358 1.17 118.065071 3.071 119.060341 3.1 121.076035 1.453 128.049347 0.766 130.065277 1.868 131.060516 0.988 132.044434 1.878 132.068436 1.477 132.081192 1.023 133.052231 1.732 133.076279 1.829 134.060028 2.84 136.075684 1.833 144.080719 1.067 145.052292 2.085 145.075943 12.58 146.060013 11.185 146.073029 0.791 146.082916 0.76 147.067505 2.238 147.091705 2.701 148.075699 4.721 148.099228 0.731 149.070847 1.579 149.083511 7.377 149.713501 1.865 149.716644 3.304 149.719421 1.289 149.72467 0.464 150.091385 9.127 151.086517 1.092 157.075485 0.936 158.084351 1.224 159.067841 2.606 159.091949 2.211 160.062927 1.231 160.075836 8.253 160.100006 0.837 161.071121 2.585 162.091461 13.354 163.086624 2.358 164.071106 0.882 164.094635 0.942 165.102539 1.591 172.075882 1.851 173.071335 1.86 173.51738 1.332 173.522888 1.772 173.525497 1.739 174.091583 8.671 175.073669 0.86 175.086899 3.196 176.094788 3.25 177.102493 4.062 186.091553 0.78 187.087814 0.844 188.063614 0.731 188.082291 1.1 189.102661 1.726 190.109909 3.063 191.118118 4.49 192.125946 1.206 206.128769 2.812 207.136536 1.198 208.06871 1.257 210.954285 0.823 218.105133 2.205 228.074646 3.646 230.083862 3.894 231.068466 3.991 232.14386 0.915 233.12851 0.747 234.136139 0.985 235.068451 5.656 237.077637 0.881 244.143341 0.78 249.147827 1.331 253.069992 0.842 257.083984 0.824 262.079132 4.001 263.079163 1.072 264.088348 11.842 269.086945 1.919 270.096375 4.532 282.085602 7.232 284.094818 7.064 286.15564 3.131 338.104797 1.236 343.110565 1.344 344.094482 0.805 346.109497 1.517 349.119263 1.286 350.10495 0.816 353.115448 0.766 354.098206 1.098 355.105865 0.904 358.113068 1.016 361.123871 0.853 363.136841 1.35 364.119263 0.734 365.115753 1.098 368.111389 1.568 369.122101 1.118 371.123779 1.189 372.113251 0.782 375.135925 1.794 376.122253 1.148 377.114716 3.697 377.156219 0.881 379.13028 3.269 381.113586 1.201 382.12674 1.333 383.125519 11.986 385.137787 5.891 387.132019 1.329 389.148041 2.04 392.125519 0.792 394.117493 0.972 395.126526 1.277 396.134644 1.035 397.135162 7.215 398.131378 1.106 399.137604 3.482 400.135315 0.793 401.134003 2.098 402.137909 1.257 403.141449 7.178 404.152832 0.772 409.141998 4.482 411.154694 3.516 412.123901 0.937 413.134247 2.476 414.136169 0.826 415.147797 3.404 416.149384 1.596 416.155701 1.537 417.15921 9.551 420.193146 1.293 422.170105 0.779 424.154053 0.822 424.15918 0.813 425.14093 1.11 427.146118 1.317 428.180603 0.911 429.159668 7.941 430.165497 1.276 430.176758 2.024 431.163818 3.112 437.135651 3.674 439.149902 3.445 440.153473 1.825 441.162872 1.245 442.172943 1.577 443.177948 2.6 444.160248 0.762 449.15274 0.793 453.16629 1.47 454.198608 8.478 456.187256 1.517 457.167175 2.176 458.175659 0.774 458.185425 1.089 459.189026 0.823 459.193878 3.104 460.206665 3.49 462.203339 1.805 463.191223 1.41 464.183167 4.596 469.159668 3.504 470.190308 7.846 471.175415 4.252 473.174194 1.606 474.204865 12.529 481.184631 2.579 482.187988 1.137 484.188751 2.666 494.207184 1.193 496.209381 15.555 497.18985 1.066 501.201416 0.793 501.207581 9.356 502.217255 8.668 513.19397 2.747 514.129639 0.761 514.217468 18.007 516.215271 13.505 524.203491 1.034 525.205017 3.359 541.20343 0.765 556.227661 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133038 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133038 SCANS=3314 43.018013 0.742 44.049614 1.23 55.017784 21.063999 56.049442 5.289 57.057274 1.094 58.065079 6.393 59.930187 2.1 61.800743 1.787 61.804855 2.067 65.038582 0.945 68.049438 1.958 70.065033 20.458 71.06028 1.14 71.072914 0.839 83.060204 7.857 85.075829 2.549 86.059807 20.475 92.049622 1.271 98.060295 0.776 99.068008 1.83 100.075478 0.937 106.065269 0.856 109.076149 0.974 110.060104 2.609 112.0755 61.153 112.082794 0.937 112.084953 0.946 112.089256 1.056 117.057358 1.17 118.065071 3.071 119.060341 3.1 121.076035 1.453 128.049347 0.766 130.065277 1.868 131.060516 0.988 132.044434 1.878 132.068436 1.477 132.081192 1.023 133.052231 1.732 133.076279 1.829 134.060028 2.84 136.075684 1.833 144.080719 1.067 145.052292 2.085 145.075943 12.58 146.060013 11.185 146.073029 0.791 146.082916 0.76 147.067505 2.238 147.091705 2.701 148.075699 4.721 148.099228 0.731 149.070847 1.579 149.083511 7.377 149.714462 1.154 149.718689 1.187 150.091385 9.127 151.086517 1.092 157.075485 0.936 158.084351 1.224 159.067841 2.606 159.091949 2.211 160.062927 1.231 160.075836 8.253 160.100006 0.837 161.071121 2.585 162.091461 13.354 163.086624 2.358 164.071106 0.882 164.094635 0.942 165.102539 1.591 172.075882 1.851 173.071335 1.86 173.51738 1.332 173.522293 1.772 174.091583 8.671 175.073669 0.86 175.086899 3.196 176.094788 3.25 177.102493 4.062 186.091553 0.78 187.087814 0.844 188.063614 0.731 188.082291 1.1 189.102661 1.726 190.109909 3.063 191.118118 4.49 192.125946 1.206 206.128769 2.812 207.136536 1.198 208.06871 1.257 210.954285 0.823 218.105133 2.205 228.074646 3.646 230.083862 3.894 231.068466 3.991 232.14386 0.915 233.12851 0.747 234.136139 0.985 235.068451 5.656 237.077637 0.881 244.143341 0.78 249.147827 1.331 253.069992 0.842 257.083984 0.824 262.079132 4.001 263.079163 1.072 264.088348 11.842 269.086945 1.919 270.096375 4.532 282.085602 7.232 284.094818 7.064 286.15564 3.131 338.104797 1.236 343.110565 1.344 344.094482 0.805 346.109497 1.517 349.119263 1.286 350.10495 0.816 353.115448 0.766 354.098206 1.098 355.105865 0.904 358.113068 1.016 361.123871 0.853 363.136841 1.35 364.119263 0.734 365.115753 1.098 368.111389 1.568 369.122101 1.118 371.123779 1.189 372.113251 0.782 375.135925 1.794 376.122253 1.148 377.114716 3.697 377.156219 0.881 379.13028 3.269 381.113586 1.201 382.12674 1.333 383.125519 11.986 385.137787 5.891 387.132019 1.329 389.148041 2.04 392.125519 0.792 394.117493 0.972 395.126526 1.277 396.134644 1.035 397.135162 7.215 398.131378 1.106 399.137604 3.482 400.135315 0.793 401.134003 2.098 402.137909 1.257 403.141449 7.178 404.152832 0.772 409.141998 4.482 411.154694 3.516 412.123901 0.937 413.134247 2.476 414.136169 0.826 415.147797 3.404 416.149384 1.596 416.155701 1.537 417.15921 9.551 420.193146 1.293 422.170105 0.779 424.154053 0.822 424.15918 0.813 425.14093 1.11 427.146118 1.317 428.180603 0.911 429.159668 7.941 430.165497 1.276 430.176758 2.024 431.163818 3.112 437.135651 3.674 439.149902 3.445 440.153473 1.825 441.162872 1.245 442.172943 1.577 443.177948 2.6 444.160248 0.762 449.15274 0.793 453.16629 1.47 454.198608 8.478 456.187256 1.517 457.167175 2.176 458.175659 0.774 458.185425 1.089 459.189026 0.823 459.193878 3.104 460.206665 3.49 462.203339 1.805 463.191223 1.41 464.183167 4.596 469.159668 3.504 470.190308 7.846 471.175415 4.252 473.174194 1.606 474.204865 12.529 481.184631 2.579 482.187988 1.137 484.188751 2.666 494.207184 1.193 496.209381 15.555 497.18985 1.066 501.201416 0.793 501.207581 9.356 502.217255 8.668 513.19397 2.747 514.129639 0.761 514.217468 18.007 516.215271 13.505 524.203491 1.034 525.205017 3.359 541.20343 0.765 556.227661 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133039 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133039 SCANS=3315 43.018013 1.214 44.049614 2.011 55.017887 34.445 56.049511 8.65 57.057274 1.79 58.065163 10.453 59.930241 3.435 65.038582 1.545 68.049438 3.202 70.065109 33.453999 71.06028 1.864 71.072914 1.372 83.060333 12.848 85.076004 4.169 86.06002 25.643 92.049622 2.078 98.060295 1.269 99.068008 2.993 100.075592 1.533 106.065269 1.4 109.076149 1.593 110.060104 4.266 112.075699 100.0 112.082794 1.532 117.057358 1.913 118.065071 5.021 119.060341 5.069 121.076035 2.375 128.049347 1.253 130.065277 3.054 131.060516 1.616 132.044434 3.072 132.068436 2.415 132.081192 1.674 133.052231 2.832 133.076279 2.991 134.060028 4.644 136.075684 2.998 144.080719 1.746 145.052292 3.41 145.076157 20.570999 146.060104 18.291 146.073029 1.294 146.082916 1.243 147.067505 3.66 147.091705 4.417 148.07579 7.719 148.099228 1.195 149.070847 2.582 149.083679 12.063 149.714462 1.886 150.091446 14.925 151.086517 1.786 157.075485 1.531 158.084351 2.002 159.0681 4.262 159.091949 3.615 160.062927 2.013 160.075974 13.496 160.100006 1.369 161.071121 4.227 162.091568 21.837 163.086838 3.856 164.071106 1.442 164.094635 1.54 165.102539 2.602 172.075882 3.027 173.071335 3.042 173.522125 2.897 174.091675 14.179 175.073669 1.406 175.087143 5.226 176.09494 5.314 177.102585 6.642 187.087814 1.381 188.063614 1.195 188.082291 1.799 189.102661 2.822 190.110336 5.008 191.118362 7.342 192.126297 1.554 206.128967 4.598 207.136536 1.959 208.06871 2.056 218.105194 2.71 228.074646 5.962 230.083862 6.368 231.068466 6.527 235.06839 9.249 237.077637 1.441 249.147766 2.176 253.069992 1.377 257.083984 1.347 262.079437 6.542 263.079163 1.753 264.088501 19.365 269.086945 3.137 270.096375 7.412 282.085907 11.826 284.095093 11.552 338.104797 2.022 343.110565 2.197 344.094482 1.317 346.109497 2.48 349.119263 2.103 350.10495 1.334 353.115448 1.252 354.098206 1.796 355.105865 1.478 358.113068 1.661 361.123871 1.395 363.136841 2.208 364.119263 1.201 365.115753 1.795 368.111389 2.565 369.122101 1.828 371.123779 1.944 372.113251 1.279 375.135925 2.934 376.122253 1.878 377.114624 6.045 377.156219 1.441 379.13028 5.345 381.113586 1.964 382.12674 2.179 383.12558 19.6 385.137543 9.634 387.132019 2.173 389.148041 3.337 392.125519 1.296 394.117493 1.589 395.126526 2.089 396.134644 1.693 397.135162 11.799 398.131378 1.808 399.137604 5.694 400.135315 1.297 401.134003 3.43 402.137909 2.056 403.141663 11.737 404.152832 1.262 409.141876 7.33 411.154419 5.75 412.123901 1.532 413.134155 4.049 414.136169 1.351 415.147156 5.566 416.149384 2.609 417.158234 15.618 420.193146 2.114 422.170105 1.274 424.154053 1.344 425.14093 1.815 427.146118 2.153 428.180603 1.49 429.158447 12.687 430.176758 3.31 431.163666 5.089 437.135315 6.009 439.149811 5.633 440.152374 1.513 441.161499 1.831 443.176971 4.093 453.165985 1.368 454.198029 5.998 457.166504 3.015 458.185425 1.782 459.189026 1.345 460.20755 3.436 462.202667 2.952 464.183228 7.515 470.190857 12.83 474.204102 7.011 484.189453 3.679 496.209229 2.328 501.201416 1.297 502.217407 1.373 514.217468 1.215 516.21521 1.797 525.203308 1.574 END IONS BEGIN IONS TITLE=CCMSLIB00010133040 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133040 SCANS=3316 61.800743 1.787 61.804855 2.067 149.718689 1.187 173.51738 1.332 516.21405 1.201 556.227661 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133041 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133041 SCANS=3317 55.017605 19.58 56.04921 2.564 58.064865 4.316 59.930073 1.619 70.064804 11.223 83.05999 7.611 85.075615 3.45 86.059647 33.967999 100.075356 1.482 112.075294 100.0 112.084953 1.57 112.089256 1.751 145.075699 18.802 146.05957 3.824 148.075439 2.727 149.083206 6.3 150.091019 2.871 159.067123 1.511 160.075394 4.013 162.091095 6.355 163.085999 1.37 173.522446 2.897 174.091217 3.314 175.086182 1.788 176.094177 1.336 177.102112 1.586 186.091553 1.293 190.109207 3.173 191.117859 6.863 192.125656 2.002 206.128326 2.023 210.954285 1.365 218.105087 3.658 232.14386 1.519 233.12851 1.24 234.136139 1.634 235.068848 1.516 244.143341 1.295 249.147888 2.138 262.078064 1.909 264.087921 6.54 270.096405 1.724 282.084869 5.35 284.09436 6.648 286.15564 5.195 377.115082 1.781 383.125366 6.025 385.138763 2.371 397.135193 2.333 403.14093 5.014 409.142273 3.887 411.155151 3.576 413.134521 1.281 415.148651 4.177 416.155701 2.549 417.16217 5.325 424.15918 1.349 429.160889 13.175 430.165497 2.117 431.164093 2.87 437.136383 2.672 439.150055 3.18 440.154053 3.027 441.164124 2.065 442.172943 2.616 443.178894 4.314 444.160248 1.264 449.15274 1.316 453.166443 2.439 454.198853 14.066 456.187256 2.517 457.167755 3.611 458.175659 1.284 459.193878 5.15 460.206146 5.79 462.20401 2.988 463.191223 2.339 464.183044 5.401 469.159668 5.813 470.189697 11.459 471.175415 7.053 473.174194 2.664 474.205139 20.785 481.184631 4.278 482.187988 1.886 484.188141 4.424 494.207184 1.98 496.209412 25.806 497.18985 1.768 501.207581 15.522 502.217255 14.38 513.19397 4.557 514.129639 1.262 514.217468 29.874001 516.215393 22.405001 524.203491 1.716 525.205505 5.572 541.20343 1.27 556.227783 10.101 END IONS BEGIN IONS TITLE=CCMSLIB00010133042 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133042 SCANS=3318 43.018013 1.214 44.049614 2.011 55.017887 34.445 56.049511 8.65 57.057274 1.79 58.065163 10.453 59.930241 3.435 65.038582 1.545 68.049438 3.202 70.065109 33.453999 71.06028 1.864 71.072914 1.372 83.060333 12.848 85.076004 4.169 86.06002 25.643 92.049622 2.078 98.060295 1.269 99.068008 2.993 100.075592 1.533 106.065269 1.4 109.076149 1.593 110.060104 4.266 112.075706 100.0 112.082794 1.532 117.057358 1.913 118.065071 5.021 119.060341 5.069 121.076035 2.375 128.049347 1.253 130.065277 3.054 131.060516 1.616 132.044434 3.072 132.068436 2.415 132.081192 1.674 133.052231 2.832 133.076279 2.991 134.060028 4.644 136.075684 2.998 144.080719 1.746 145.052292 3.41 145.076157 20.570999 146.060104 18.291 146.073029 1.294 146.082916 1.243 147.067505 3.66 147.091705 4.417 148.07579 7.719 148.099228 1.195 149.070847 2.582 149.083679 12.063 150.091446 14.925 151.086517 1.786 157.075485 1.531 158.084351 2.002 159.0681 4.262 159.091949 3.615 160.062927 2.013 160.075974 13.496 160.100006 1.369 161.071121 4.227 162.091568 21.837 163.086838 3.856 164.071106 1.442 164.094635 1.54 165.102539 2.602 172.075882 3.027 173.071335 3.042 173.522125 2.897 174.091675 14.179 175.073669 1.406 175.087143 5.226 176.09494 5.314 177.102585 6.642 187.087814 1.381 188.063614 1.195 188.082291 1.799 189.102661 2.822 190.110336 5.008 191.118362 7.342 192.126297 1.554 206.128967 4.598 207.136536 1.959 208.06871 2.056 218.105194 2.71 228.074646 5.962 230.083862 6.368 231.068466 6.527 235.06839 9.249 237.077637 1.441 249.147766 2.176 253.069992 1.377 257.083984 1.347 262.079437 6.542 263.079163 1.753 264.088501 19.365 269.086945 3.137 270.096375 7.412 282.085907 11.826 284.095093 11.552 338.104797 2.022 343.110565 2.197 344.094482 1.317 346.109497 2.48 349.119263 2.103 350.10495 1.334 353.115448 1.252 354.098206 1.796 355.105865 1.478 358.113068 1.661 361.123871 1.395 363.136841 2.208 364.119263 1.201 365.115753 1.795 368.111389 2.565 369.122101 1.828 371.123779 1.944 372.113251 1.279 375.135925 2.934 376.122253 1.878 377.114624 6.045 377.156219 1.441 379.13028 5.345 381.113586 1.964 382.12674 2.179 383.12558 19.6 385.137543 9.634 387.132019 2.173 389.148041 3.337 392.125519 1.296 394.117493 1.589 395.126526 2.089 396.134644 1.693 397.135162 11.799 398.131378 1.808 399.137604 5.694 400.135315 1.297 401.134003 3.43 402.137909 2.056 403.141663 11.737 404.152832 1.262 409.141876 7.33 411.154419 5.75 412.123901 1.532 413.134155 4.049 414.136169 1.351 415.147156 5.566 416.149384 2.609 417.158234 15.618 420.193146 2.114 422.170105 1.274 424.154053 1.344 425.14093 1.815 427.146118 2.153 428.180603 1.49 429.158447 12.687 430.176758 3.31 431.163666 5.089 437.135315 6.009 439.149811 5.633 440.152374 1.513 441.161499 1.831 443.176971 4.093 453.165985 1.368 454.198029 5.998 457.166504 3.015 458.185425 1.782 459.189026 1.345 460.20755 3.436 462.202667 2.952 464.183228 7.515 470.190857 12.83 474.204102 7.011 484.189453 3.679 496.209229 2.328 501.201416 1.297 502.217407 1.373 514.217468 1.215 516.21521 1.797 525.203308 1.574 END IONS BEGIN IONS TITLE=CCMSLIB00010133043 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133043 SCANS=3319 61.800743 1.787 61.804855 2.067 149.718689 1.187 173.518204 1.332 516.21405 1.201 556.2276 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133044 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133044 SCANS=3320 55.017605 19.58 56.04921 2.564 58.064865 4.316 59.930073 1.619 70.064804 11.223 83.05999 7.611 85.075615 3.45 86.059647 33.967999 100.075356 1.482 112.075287 100.0 112.084953 1.57 112.089256 1.751 145.075699 18.802 146.05957 3.824 148.075439 2.727 149.083206 6.3 150.091019 2.871 159.067123 1.511 160.075394 4.013 162.091095 6.355 163.085999 1.37 173.522583 2.897 174.091217 3.314 175.086182 1.788 176.094177 1.336 177.102112 1.586 186.091553 1.293 190.109207 3.173 191.117859 6.863 192.125656 2.002 206.128326 2.023 210.954285 1.365 218.105087 3.658 232.14386 1.519 233.12851 1.24 234.136139 1.634 235.068848 1.516 244.143341 1.295 249.147888 2.138 262.078064 1.909 264.087921 6.54 270.096405 1.724 282.084869 5.35 284.09436 6.648 286.15564 5.195 377.115082 1.781 383.125366 6.025 385.138763 2.371 397.135193 2.333 403.14093 5.014 409.142273 3.887 411.155151 3.576 413.134521 1.281 415.148651 4.177 416.155701 2.549 417.16217 5.325 424.15918 1.349 429.160889 13.175 430.165497 2.117 431.164093 2.87 437.136383 2.672 439.150055 3.18 440.154053 3.027 441.164124 2.065 442.172943 2.616 443.178894 4.314 444.160248 1.264 449.15274 1.316 453.166443 2.439 454.198853 14.066 456.187256 2.517 457.167755 3.611 458.175659 1.284 459.193878 5.15 460.206146 5.79 462.20401 2.988 463.191223 2.339 464.183044 5.401 469.159668 5.813 470.189697 11.459 471.175415 7.053 473.174194 2.664 474.205139 20.785 481.184631 4.278 482.187988 1.886 484.188141 4.424 494.207184 1.98 496.209412 25.806 497.18985 1.768 501.207581 15.522 502.217255 14.38 513.19397 4.557 514.129639 1.262 514.217468 29.874001 516.215393 22.405001 524.203491 1.716 525.205505 5.572 541.20343 1.27 556.227783 10.101 END IONS BEGIN IONS TITLE=CCMSLIB00010133045 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=midecamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC INCHI=InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 INCHIAUX=DMUAPQTXSSNEDD-QALJCMCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133045 SCANS=3321 41.038662 4.798 42.03389 1.137 43.017918 2.833 44.049545 2.364 45.033554 1.114 45.057392 0.447 46.065197 0.677 51.022968 2.063 53.03862 20.615999 55.017891 0.465 55.041706 0.265 55.054234 1.986 56.049545 0.331 57.033493 4.03 58.028782 0.707 58.065144 7.38 59.049171 6.593 65.038582 2.837 66.046402 3.559 67.054222 0.312 68.049431 1.566 69.033493 1.679 70.06514 1.917 71.072929 0.555 72.04438 0.488 72.080727 0.701 73.052185 12.056 77.038574 1.826 79.054199 26.962 80.049446 0.593 81.03344 4.344 81.057281 0.917 81.069855 19.784 82.065102 0.386 83.049088 16.236 83.072906 0.461 84.080818 2.33 85.02845 0.744 86.060051 0.861 86.09642 0.535 87.044067 5.347 87.067856 0.393 88.075676 23.278999 88.078171 0.35 91.054192 0.792 94.041328 0.916 95.049133 6.527 96.080734 3.83 98.060089 0.524 98.096397 8.828 100.075714 3.643 101.083511 3.416 102.091507 0.246 105.044708 0.965 109.060349 0.659 109.064812 100.0 109.069107 0.698 109.08226 0.752 111.044014 0.315 112.075706 0.758 114.091362 3.022 115.099289 3.615 116.070625 10.205 116.107002 0.416 126.091293 1.072 127.075386 5.928 128.061981 0.593 128.106903 0.401 130.086304 0.321 132.10199 2.833 149.712936 0.534 149.715851 0.92 149.718414 0.576 156.102005 8.633 157.086258 1.992 158.117752 0.558 165.070023 0.603 172.096924 0.563 173.517517 1.111 173.520401 0.295 173.522781 1.682 173.525681 1.612 173.527206 0.471 173.530106 0.844 174.112701 72.512001 178.077835 0.341 183.101974 1.013 201.112381 9.619 374.217072 0.531 464.296082 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010133046 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=midecamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC INCHI=InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 INCHIAUX=DMUAPQTXSSNEDD-QALJCMCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133046 SCANS=3322 53.038513 0.789 55.0541 1.362 57.033455 2.411 58.065063 1.875 73.052048 1.742 79.05407 4.717 81.033257 1.407 81.06971 4.51 83.04908 17.875 84.080887 1.362 85.02858 0.728 87.043953 0.698 88.075592 5.88 95.048981 0.755 98.096382 3.617 100.07579 1.705 101.083481 0.951 109.064812 100.0 109.08226 0.828 114.091331 1.725 115.099678 0.756 116.070572 3.33 127.075401 6.526 132.10199 3.119 156.102081 7.321 157.086258 2.193 158.117752 0.614 172.096924 0.62 173.517517 1.223 173.530106 0.929 174.112732 79.831001 183.101974 1.115 201.112381 10.59 374.217072 0.585 464.296082 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010133047 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=midecamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC INCHI=InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 INCHIAUX=DMUAPQTXSSNEDD-QALJCMCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133047 SCANS=3323 83.048912 4.534 109.064629 51.832001 127.075188 7.441 132.101929 1.831 156.102097 3.668 174.112625 100.0 183.101929 2.838 201.112259 26.719 374.217072 1.49 END IONS BEGIN IONS TITLE=CCMSLIB00010133048 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=midecamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC INCHI=InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 INCHIAUX=DMUAPQTXSSNEDD-QALJCMCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133048 SCANS=3324 53.038513 2.873 55.0541 4.96 57.03336 8.779 58.064991 6.828 73.052048 6.345 79.054016 17.177999 81.033257 5.123 81.069633 16.426001 83.048927 40.534 87.043953 2.542 88.075478 21.415001 95.048981 2.75 98.096191 6.088 100.075577 2.803 109.064629 100.0 114.091148 3.286 116.070335 4.345 173.517517 4.455 174.112671 3.204 END IONS BEGIN IONS TITLE=CCMSLIB00010133049 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=midecamycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC INCHI=InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 INCHIAUX=DMUAPQTXSSNEDD-QALJCMCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133049 SCANS=3325 57.0336 1.528 58.065231 0.839 79.054344 0.876 81.069931 1.655 83.049194 17.875 84.080887 1.362 85.02858 0.728 88.075768 4.016 98.096466 3.617 100.075882 1.705 101.083481 0.951 109.064896 100.0 109.08226 0.828 114.091431 1.725 115.099678 0.756 116.070656 3.33 127.075493 6.526 132.102005 3.119 156.102081 7.321 157.086258 2.193 158.117752 0.614 172.096924 0.62 173.530106 0.929 174.112778 79.831001 183.102036 1.025 201.112503 10.59 464.296082 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010133050 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133050 SCANS=3326 41.038658 0.48 43.029133 0.977 45.044804 0.639 45.987309 0.334 46.994999 0.588 50.015205 0.192 51.02298 4.987 53.038643 0.611 55.02911 1.234 58.932663 0.39 61.010525 0.438 62.018406 2.742 63.022926 3.276 65.038582 9.734 74.015099 0.394 75.022926 0.573 76.018158 0.155 76.030746 0.301 77.038567 8.686 78.033836 0.654 78.046318 0.188 79.05423 0.308 86.015022 0.226 87.022911 0.968 89.038574 5.183 90.04641 5.591 90.904732 0.515 91.047813 0.352 91.054222 23.441 92.049438 1.087 93.901459 0.714 95.049149 9.208 96.044395 0.586 98.015129 0.615 99.022942 0.195 102.033859 0.229 102.046417 0.705 103.054222 3.987 104.049484 7.469 105.044731 1.803 105.069878 1.939 106.065102 3.167 109.007301 0.315 110.015083 0.411 111.022949 0.658 113.038567 1.034 115.04174 0.238 115.054214 16.889 115.056213 0.188 116.049492 1.375 116.062057 1.247 117.057304 2.276 118.065193 0.675 119.060387 0.35 119.073006 0.441 120.044418 0.176 120.080803 0.714 122.015106 0.222 123.022903 0.2 124.030807 0.156 126.046402 0.569 128.049484 0.75 129.0448 0.669 130.040024 0.254 130.065186 11.322 131.060425 24.993999 131.072952 0.344 132.068253 0.297 132.080811 1.688 134.015045 0.154 134.060165 0.45 135.02301 0.203 137.03862 0.611 138.0466 0.165 138.925797 0.701 139.054291 2.027 140.049515 0.343 145.07605 1.208 146.059937 0.398 146.071381 3.36 149.713791 0.253 149.715881 0.644 150.046448 0.799 151.054474 0.208 152.062057 0.516 156.891937 0.469 157.076111 0.548 159.079285 0.344 161.038651 0.728 162.046539 0.902 163.054321 7.633 164.0495 0.46 164.06218 4.226 165.066879 0.162 165.070038 18.5 166.065323 0.514 166.07785 1.684 167.07312 0.844 168.057068 0.213 169.064911 0.306 171.915619 2.643 173.52269 0.313 173.524658 0.53 173.52832 0.462 174.046631 0.538 174.902817 0.973 176.062256 0.898 177.057495 0.227 177.070099 0.401 178.065277 0.26 178.077957 1.644 179.085693 2.717 180.081024 0.898 181.101425 1.205 185.038513 0.161 186.046661 0.166 187.054428 0.923 188.049652 0.422 188.062286 0.358 189.057373 0.162 189.070053 2.23 189.926086 4.948 189.945557 0.316 190.065277 2.281 191.073105 1.895 191.085815 0.915 192.080856 4.935 192.093536 0.903 193.078354 0.404 193.080795 0.263 193.088791 48.542999 193.098999 0.207 194.096603 5.853 201.057434 0.3 202.065338 0.209 203.073196 0.789 204.081207 1.44 205.088684 0.509 206.096741 3.708 207.104477 1.853 208.100525 0.29 208.112335 26.85 212.049698 0.244 213.057587 0.345 214.065414 2.462 215.073257 0.864 216.068558 0.265 216.081146 4.723 217.076309 0.648 217.088928 2.637 218.084198 2.029 219.091614 0.441 221.10788 0.807 231.092133 0.686 232.099991 2.039 233.107666 2.069 234.091461 0.429 248.118698 0.769 250.072372 0.734 250.134155 100.0 250.19429 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010133051 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133051 SCANS=3327 43.029133 0.977 45.044804 0.639 45.987309 0.334 46.994999 0.588 61.010525 0.438 62.018406 2.742 91.047813 0.352 91.054176 9.841 92.049408 1.087 93.901375 0.714 95.049042 0.624 103.054176 0.943 104.049431 2.023 105.069862 1.939 106.065102 3.167 115.054214 5.137 116.0495 1.18 116.06208 1.247 117.05732 2.276 118.065193 0.675 119.060387 0.35 119.073006 0.441 120.080803 0.714 128.0495 0.514 130.06517 4.849 131.06041 11.478 132.080795 1.688 134.06012 0.45 138.925797 0.701 145.07605 1.208 146.059906 0.398 146.071381 3.36 156.891937 0.469 157.076111 0.548 159.079285 0.344 165.070312 0.715 166.077805 1.19 171.915619 2.643 173.523605 0.361 173.52832 0.462 174.902847 0.973 178.078018 1.644 179.085709 2.717 180.081055 0.898 181.101456 1.205 189.070053 0.542 189.926086 4.948 189.945557 0.316 191.085861 0.915 192.079224 0.43 193.088882 13.472 194.096558 2.224 204.081314 1.44 205.088684 0.509 206.096756 3.708 207.104462 0.937 208.112411 9.803 216.081223 2.32 217.088959 1.974 218.084274 1.177 219.091614 0.441 221.10788 0.807 231.092133 0.686 232.099991 2.039 233.107666 2.069 234.091461 0.429 248.118698 0.769 250.072372 0.734 250.134155 100.0 250.19429 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010133052 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133052 SCANS=3328 43.029133 4.189 45.044804 2.742 45.987309 1.431 46.994999 2.52 61.010525 1.876 62.018406 11.759 91.047813 1.509 91.054176 42.202999 92.049408 4.66 93.901375 3.062 95.049042 2.674 103.054176 4.045 104.049431 8.675 105.069862 8.317 106.065102 13.581 115.054214 22.028999 116.0495 5.061 116.06208 5.348 117.05732 9.759 118.065193 2.895 119.060387 1.503 119.073006 1.891 120.080803 3.064 128.0495 2.203 130.06517 20.796 131.06041 49.221001 132.080795 7.241 134.06012 1.928 138.925797 3.007 145.07605 5.182 146.059906 1.706 146.071381 14.41 156.891937 2.01 157.076111 2.348 159.079285 1.477 165.070312 3.067 166.077805 5.102 171.915878 1.608 173.523605 1.548 173.527359 1.466 174.902847 4.173 178.078018 7.049 179.085709 11.651 180.081055 3.852 181.101456 5.166 189.070053 2.323 189.926071 2.625 191.085861 3.922 192.079224 1.843 193.088882 57.776001 194.096558 9.536 204.081314 6.176 205.088684 2.184 206.096756 15.899 207.104462 4.017 208.112411 42.040001 216.081223 9.95 217.088959 8.467 218.084274 5.047 219.091614 1.891 221.10788 3.46 231.092133 2.941 232.099991 8.742 233.107666 8.873 234.091461 1.839 248.118698 3.296 250.134262 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133053 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133053 SCANS=3329 171.915588 2.643 173.529022 0.462 189.926086 4.948 189.945557 0.316 250.072372 0.734 250.134125 100.0 250.19429 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010133054 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133054 SCANS=3330 43.029144 4.189 45.044762 1.792 45.987309 1.431 46.995071 2.52 62.018444 10.737 91.054169 42.202999 92.049309 4.66 93.901459 3.052 95.049088 2.674 103.054199 3.968 104.049355 8.675 105.069839 6.86 106.065063 13.581 115.054176 22.028999 116.0495 4.872 116.062027 5.348 117.057274 9.016 118.065239 2.895 120.080734 2.539 128.049377 2.129 130.065094 20.796 131.060349 49.221001 132.080704 7.241 134.059937 1.484 138.925766 2.847 145.076035 5.182 146.071274 14.41 156.891983 2.01 157.076065 1.914 165.070007 3.067 166.077805 5.102 174.902756 3.154 178.077789 7.049 179.085541 11.651 180.081009 3.852 181.101242 5.166 189.070084 2.323 189.926071 2.625 191.085693 3.922 193.08873 57.776001 194.096588 9.536 204.080841 6.041 205.088989 1.486 206.096558 15.443 207.104065 3.133 208.112183 42.040001 216.0811 9.95 217.088745 8.467 218.083939 5.047 219.091675 1.891 221.107986 3.365 231.091751 2.941 232.099808 8.742 233.10733 8.873 248.118484 2.737 250.133972 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133055 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133055 SCANS=3331 171.915619 2.742 173.529022 0.48 189.926102 5.135 189.945557 0.328 250.134064 100.0 250.194199 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010133056 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133056 SCANS=3332 41.038643 0.467 42.03389 1.68 44.049553 6.163 44.565334 1.11 45.033558 6.185 54.238476 0.963 54.241669 1.094 56.049515 0.721 58.065174 0.767 59.06049 0.917 66.033844 0.821 67.029053 1.185 68.049507 2.381 69.069862 0.611 70.065109 9.482 72.044411 1.177 77.013405 0.961 79.054222 0.49 81.044724 0.939 82.06514 0.723 84.080803 1.177 86.09642 0.488 88.075668 10.136 91.029045 10.939 92.036858 3.126 93.044701 1.626 94.03997 0.363 94.065269 0.716 96.080795 1.265 97.07605 0.457 100.075668 0.556 101.016983 0.935 102.091217 0.905 106.039993 0.377 107.06028 0.803 109.076065 0.941 110.071617 0.771 114.091377 20.672001 115.086716 1.139 118.039948 12.765 120.055618 1.414 121.063339 0.82 125.016884 3.816 126.99678 0.767 131.1185 0.671 134.07132 2.218 135.079193 2.416 136.08696 1.364 140.025742 0.685 149.714081 1.66 149.716309 2.918 150.012299 0.876 150.102646 0.661 151.098053 2.089 152.027893 2.086 152.081848 0.519 161.082245 52.425999 173.521545 0.559 173.524536 1.508 173.526566 0.737 173.529999 1.313 174.077744 0.382 174.090363 2.453 175.085388 1.349 176.027893 1.327 176.093323 5.544 178.043839 2.612 180.11351 2.937 187.09819 3.487 189.11348 0.439 191.038834 1.769 192.058838 1.048 193.054581 23.275999 199.08522 0.45 202.109268 1.906 205.042709 1.953 205.054443 3.007 206.065613 0.891 207.070358 3.844 217.053818 0.913 218.049332 1.144 219.034073 1.327 219.070389 4.307 220.065872 0.996 231.135437 1.214 232.065582 100.0 232.078979 0.381 233.049362 4.742 233.074295 1.309 234.081207 13.347 248.151077 2.459 258.08136 19.903999 260.060333 9.402 260.096344 3.186 268.032288 1.448 280.123657 1.345 286.077454 0.744 292.031097 3.2 317.026886 1.376 319.042938 1.88 319.134247 11.849 343.042694 1.127 347.127472 1.581 360.067963 3.968 401.095001 53.962002 427.110962 5.603 488.162933 54.889 END IONS BEGIN IONS TITLE=CCMSLIB00010133057 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133057 SCANS=3333 44.049561 6.163 44.564854 1.11 45.033573 3.028 54.238476 0.963 54.241669 1.094 58.065174 0.767 59.06049 0.917 68.049522 2.381 70.065117 9.482 72.044388 1.123 81.044724 0.939 84.080803 1.177 88.075668 10.136 93.044693 1.626 94.065269 0.716 96.080826 1.265 101.016983 0.935 102.091217 0.905 107.060219 0.803 109.076057 0.941 110.071617 0.771 114.091393 20.672001 115.086739 1.139 125.016884 3.816 126.99678 0.767 131.1185 0.671 134.071457 1.488 135.079269 2.416 136.08699 1.364 140.025742 0.685 149.715729 2.038 150.012299 0.876 151.098053 2.089 152.027893 2.086 161.082367 11.164 173.525894 1.376 173.529999 1.313 174.090439 2.453 176.027893 1.327 176.093353 5.544 178.043839 2.612 180.113708 2.8 187.09819 3.487 191.038834 1.769 192.058838 1.048 193.054581 23.275999 202.109619 1.906 205.042709 1.953 206.065613 0.891 207.070358 3.844 217.053818 0.913 218.049332 1.144 219.034073 1.327 219.070389 4.307 220.065872 0.996 232.06575 100.0 233.049423 4.742 233.074295 1.309 234.081223 13.347 248.151398 2.084 258.08136 19.903999 260.060455 9.402 260.096283 3.186 268.032288 1.448 280.123657 1.345 286.077454 0.744 292.031097 3.2 317.026886 1.376 319.042938 1.88 319.134277 11.849 343.042694 1.127 347.127472 1.581 360.067963 3.968 401.095306 53.962002 427.110962 5.603 488.162933 54.889 END IONS BEGIN IONS TITLE=CCMSLIB00010133058 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133058 SCANS=3334 44.049561 6.163 45.033585 3.028 58.065174 0.767 59.06049 0.917 68.049522 2.381 70.065125 9.482 72.044388 1.123 81.044724 0.939 84.080734 1.177 88.075684 10.094 93.044693 1.626 94.065269 0.716 96.080864 1.252 101.016983 0.935 107.060219 0.803 109.076057 0.941 110.071617 0.771 114.091431 9.443 125.016884 3.816 126.99678 0.767 131.1185 0.671 134.071457 1.488 135.079269 2.416 136.08699 1.364 140.025742 0.685 150.012299 0.876 151.098053 2.089 152.027893 2.086 161.082382 11.164 173.525894 1.376 174.090439 2.453 176.027893 1.327 176.093353 5.544 178.043839 2.612 180.113708 2.8 187.09819 3.487 191.038834 1.769 192.058838 1.048 193.054611 23.275999 202.109619 1.906 205.042709 1.953 206.065613 0.891 207.070419 3.844 217.053818 0.913 218.049332 1.144 219.034073 1.327 219.070526 4.307 220.065872 0.996 232.065796 100.0 233.049347 4.742 233.074295 1.309 234.081314 13.347 248.151398 2.084 258.08139 19.903999 260.060516 6.509 260.096436 3.186 268.032288 1.448 280.123657 1.345 292.031158 3.2 317.026886 1.376 319.042938 1.88 319.134644 6.321 343.042694 1.127 360.068207 3.968 401.095551 12.627 427.111511 2.026 END IONS BEGIN IONS TITLE=CCMSLIB00010133059 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133059 SCANS=3335 54.238476 1.754 54.241669 1.994 149.715729 3.713 173.531067 2.055 401.094757 5.298 488.162964 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133060 PEPMASS=488.163 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=MCE-DRUG NAME=Dasatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133060 SCANS=3336 44.049557 1.678 44.564854 2.057 45.03355 2.775 70.065094 7.072 84.080887 1.906 88.075653 18.784 96.080788 2.344 102.091217 1.677 114.09137 38.307999 115.086739 2.111 161.082184 1.596 173.529068 2.434 176.093307 1.476 193.054474 10.347 207.07019 2.801 219.069778 1.902 232.065659 80.163002 233.049545 5.482 234.081055 11.815 258.081268 12.006 260.060394 17.423 260.095764 1.874 286.077454 1.379 292.030975 2.012 319.134094 21.959 347.127472 2.93 360.067596 4.6 401.095276 100.0 427.110748 10.384 488.162598 8.555 END IONS BEGIN IONS TITLE=CCMSLIB00010133061 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133061 SCANS=3337 41.026089 0.453 41.038654 2.091 42.03389 3.375 43.029133 0.692 50.015129 1.278 51.022968 43.124001 52.018208 4.548 53.002247 1.906 53.013458 12.198 53.038631 2.913 54.033871 0.607 56.0495 3.25 57.033504 1.01 57.044758 0.979 58.028751 1.443 62.015064 0.463 63.022934 2.845 64.030739 0.61 65.038574 56.256001 66.033836 1.031 66.046349 0.614 69.033562 0.596 69.044716 0.909 70.028725 1.732 75.023041 0.466 76.030708 0.522 77.038567 37.119999 78.046402 0.918 79.029053 4.308 80.03688 2.261 81.044609 0.512 90.033806 0.962 91.041641 1.748 91.054199 86.792999 91.056801 1.366 92.02562 2.027 92.049492 1.361 93.033493 0.761 93.044678 3.656 93.069786 9.202 95.049095 38.722 97.039627 69.521004 97.043213 0.612 102.046432 2.072 103.041618 8.635 103.054176 100.0 103.058151 0.643 104.02565 9.692 105.044716 6.302 106.03994 83.613998 106.043243 0.944 106.05249 0.487 106.065041 0.965 107.048988 3.528 107.060356 0.841 109.064766 16.444 111.05526 7.824 112.039238 0.571 116.049515 2.149 117.044693 0.877 118.039955 0.557 118.052536 23.603001 119.036568 12.62 119.060333 4.15 120.044594 3.265 120.055603 90.723 120.058731 1.091 121.028397 1.58 121.064705 46.073002 122.03614 0.853 122.059853 1.354 123.043961 4.953 123.066711 3.074 128.049469 0.395 130.028717 1.213 130.040054 0.822 131.036591 0.879 131.06041 5.956 132.055573 1.625 132.068237 0.9 133.039459 0.56 133.076202 0.465 134.047501 0.633 134.05986 3.92 135.043808 3.429 135.066391 1.226 137.047165 5.261 143.060516 0.75 144.044449 2.655 144.055603 0.43 145.039658 1.76 146.023544 0.499 146.047424 18.767 147.066864 2.106 149.045883 62.987999 149.070572 4.774 149.7155 2.573 149.717819 2.557 155.060516 1.501 156.068054 1.304 157.050888 1.089 159.05542 1.007 161.071045 0.498 161.082321 12.713 162.054642 0.962 163.050293 2.662 167.016068 6.28 171.055481 6.809 171.066513 0.456 172.050476 0.488 173.518158 1.506 173.521576 0.677 173.523697 2.04 173.526733 0.749 173.528702 1.676 173.5345 0.894 175.061676 4.179 176.05687 1.729 177.041061 23.172001 177.066223 1.869 178.037613 0.925 187.050613 2.844 189.040817 0.468 189.077255 28.403999 191.056564 2.674 192.040329 0.595 196.074478 0.437 202.072662 9.868 204.052109 2.097 204.088837 0.842 207.051758 1.06 208.074631 0.636 214.098495 0.999 216.051773 0.478 216.088455 7.864 217.067474 0.562 217.072372 51.904999 217.093872 1.503 217.0961 2.238 218.0672 1.349 218.080185 0.685 218.103928 0.436 221.082779 2.908 222.077759 2.345 223.085526 3.092 224.069733 0.542 236.069489 2.972 239.094284 1.205 248.094803 0.911 249.077988 0.878 250.072464 1.49 251.080536 1.054 254.103958 1.598 261.101837 1.059 264.088898 4.28 276.088715 9.447 278.069214 1.169 278.103943 0.93 279.075684 37.848 282.099609 4.481 290.104462 1.253 292.084167 2.247 293.091431 2.497 294.099121 66.555 296.115631 1.423 308.115509 6.339 310.094482 13.194 325.116791 3.935 326.125885 8.24 492.13324 33.118999 END IONS BEGIN IONS TITLE=CCMSLIB00010133062 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133062 SCANS=3338 65.03849 2.328 77.038452 2.165 91.054085 26.332001 93.044579 3.004 93.06971 12.402 95.048965 26.094 97.039589 4.019 103.054085 78.505997 105.044632 2.913 106.039848 65.232002 106.065041 1.532 107.048828 4.048 109.064674 10.093 111.054848 1.511 119.060287 3.114 120.045296 2.889 120.055565 46.034 121.064667 73.144997 122.03614 1.354 122.059792 2.15 123.043961 7.863 123.066711 4.88 131.06041 9.455 134.05986 6.224 135.043991 5.444 135.066391 1.946 145.039719 2.795 146.047241 4.391 147.066864 3.344 149.045822 100.0 149.07048 7.579 149.718765 2.614 155.06076 1.479 156.068054 2.07 159.05542 1.599 161.082413 10.813 162.054642 1.527 167.016068 9.97 171.055527 4.939 173.518158 2.391 173.523865 3.238 173.529037 2.66 173.5345 1.42 175.061676 6.635 176.05687 2.745 177.041061 36.786999 177.066223 2.968 178.037949 1.468 187.050613 4.514 189.077362 21.16 191.056564 4.246 202.072662 15.667 204.052109 3.329 204.088837 1.337 207.051956 1.683 214.098495 1.587 216.088699 6.002 217.072479 55.636002 217.093872 2.386 218.066696 1.356 221.082901 4.616 239.094284 1.913 248.094803 1.446 249.077988 1.393 250.072342 2.061 254.103958 2.538 261.101837 1.681 264.088898 6.794 276.08902 12.778 278.069214 1.856 278.103943 1.477 279.076111 47.882 282.099609 7.113 290.104462 1.989 292.084167 3.568 293.092346 2.25 294.099609 69.820999 296.115631 2.259 308.115509 10.064 310.094482 20.945999 325.116791 6.248 326.125885 13.082 492.13324 52.580002 END IONS BEGIN IONS TITLE=CCMSLIB00010133063 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133063 SCANS=3339 65.03849 2.328 77.038452 2.165 91.05407 26.332001 93.044579 3.004 93.06971 10.108 95.048965 26.094 97.039589 4.019 103.054085 65.589996 105.044609 2.913 106.039848 65.232002 106.065041 1.532 107.048828 4.048 109.064705 10.093 111.054848 1.511 119.060226 3.114 120.045296 2.889 120.055557 46.034 121.064674 21.253 122.059792 2.15 123.043877 3.42 123.066666 4.88 131.060394 9.455 134.059998 6.224 135.044037 4.075 135.066391 1.946 145.039719 2.795 146.047241 4.391 147.066864 3.344 149.045822 100.0 149.070801 7.579 155.06076 1.479 156.068085 2.07 159.05542 1.599 161.082474 10.813 162.054642 1.527 167.016068 1.506 171.055527 4.939 173.518295 2.368 173.529037 2.66 175.061737 6.635 176.057327 1.849 177.041077 16.750999 177.06633 2.968 178.037949 1.468 187.050507 2.817 189.077393 21.16 191.056747 3.04 202.072586 9.251 207.051956 1.683 214.098495 1.587 217.072495 13.72 221.082733 4.616 239.093521 1.913 248.094803 1.446 250.072342 2.061 254.103882 2.538 264.089264 4.221 276.08902 12.778 279.076111 47.882 282.10022 4.247 290.104462 1.989 294.099609 23.146999 296.115631 1.632 308.115601 3.343 310.094177 1.7 326.127228 1.93 END IONS BEGIN IONS TITLE=CCMSLIB00010133064 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133064 SCANS=3340 103.053749 2.912 121.064095 7.611 149.718765 4.972 167.015366 5.872 173.518723 4.547 173.524109 5.131 217.071259 5.84 294.09845 5.219 325.116241 11.883 326.12439 8.299 492.13324 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133065 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133065 SCANS=3341 91.054108 16.608999 93.069702 15.798 95.048965 27.715 103.054085 100.0 105.044678 2.061 106.039818 12.931 109.064644 10.622 119.060394 2.272 120.05558 16.250999 121.06469 93.171997 122.03614 1.725 123.043991 10.016 123.06678 3.753 131.060455 4.918 134.059509 2.913 135.043945 6.935 149.045822 61.695 149.069122 2.27 156.068008 2.436 161.082321 7.829 167.016296 12.699 173.517059 1.989 173.523651 4.125 173.5345 1.809 175.061539 3.555 176.056549 3.496 177.041046 46.860001 177.06601 1.876 187.050674 5.75 189.077332 23.108999 191.056427 5.408 202.072708 19.955999 204.052109 4.241 204.088837 1.703 216.088699 7.645 217.07254 70.867996 217.093872 3.039 218.066696 1.728 221.083298 2.4 239.095215 1.993 249.077988 1.775 254.10405 3.135 261.101837 2.141 264.088684 8.655 276.088959 7.291 278.069214 2.365 278.103943 1.882 279.076172 20.478001 282.099243 9.061 292.084167 4.544 293.092346 2.866 294.09967 88.938004 296.115631 2.877 308.115479 12.819 310.094513 26.681 325.117584 5.679 326.126221 16.664 END IONS BEGIN IONS TITLE=CCMSLIB00010133066 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133066 SCANS=3342 65.03849 2.328 77.038452 2.165 91.0541 26.332001 93.044579 3.004 93.069756 10.108 95.048996 26.094 97.039589 4.019 103.054123 65.589996 105.044609 2.913 106.039886 65.232002 106.065041 1.532 107.048828 4.048 109.06472 10.093 111.054848 1.511 119.060226 3.114 120.045296 2.889 120.055603 46.034 121.064713 21.253 122.059792 2.15 123.043877 3.42 123.066666 4.88 131.060364 9.455 134.059998 6.224 135.044037 4.075 135.066391 1.946 145.039719 2.795 146.047241 4.391 147.066864 3.344 149.045868 100.0 149.070801 7.579 155.06076 1.479 156.068085 2.07 159.05542 1.599 161.082474 10.813 162.054642 1.527 167.016068 1.506 171.055527 4.939 173.518295 2.368 175.061737 6.635 176.057327 1.849 177.041107 16.750999 177.06633 2.968 178.037949 1.468 187.050507 2.817 189.077423 21.16 191.056747 3.04 202.072662 9.251 207.051956 1.683 214.098495 1.587 217.072556 13.72 221.082733 4.616 239.093521 1.913 248.094803 1.446 250.072342 2.061 254.103882 2.538 264.089264 4.221 276.089172 12.778 279.076202 47.882 282.10022 4.247 290.104462 1.989 294.099762 23.146999 296.115631 1.632 308.115601 3.343 310.094177 1.7 326.127228 1.93 END IONS BEGIN IONS TITLE=CCMSLIB00010133067 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133067 SCANS=3343 103.053749 2.912 121.064095 7.611 149.718765 4.972 167.015366 5.872 173.518723 4.547 217.071259 5.84 294.09845 5.219 325.116241 11.883 326.12439 8.299 492.132812 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133068 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133068 SCANS=3344 91.054092 16.608999 93.069717 15.798 95.048973 27.715 103.0541 100.0 105.044678 2.061 106.039833 12.931 109.064644 10.622 119.060394 2.272 120.055573 16.250999 121.064705 93.171997 122.03614 1.725 123.044022 10.016 123.06678 3.753 131.060455 4.918 134.059509 2.913 135.043945 6.935 149.045822 61.695 149.069122 2.27 156.068008 2.436 161.082321 7.829 167.016434 12.699 173.523651 4.125 175.061539 3.555 176.056549 3.496 177.041031 46.860001 177.06601 1.876 187.050674 5.75 189.077408 23.108999 191.056427 5.408 202.072754 19.955999 204.052109 4.241 204.088837 1.703 216.088867 7.645 217.072571 70.867996 217.093872 3.039 218.066696 1.728 221.083298 2.4 239.095215 1.993 249.077988 1.775 254.10405 3.135 261.101837 2.141 264.088715 8.655 276.088959 7.291 278.069214 2.365 278.103943 1.882 279.076263 20.478001 282.099243 9.061 292.084167 4.544 293.092346 2.866 294.09967 88.938004 296.115631 2.877 308.115509 12.819 310.094574 26.681 325.117584 5.679 326.125885 16.664 END IONS BEGIN IONS TITLE=CCMSLIB00010133069 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133069 SCANS=3345 50.015167 0.041 51.022972 0.093 57.01355 20.764 57.01569 0.084 59.029194 6.27 59.458393 0.09 61.007347 0.075 62.015148 0.49 63.022953 8.227 65.038597 0.219 78.046417 0.076 81.013535 1.422 83.02507 0.111 83.029144 38.318001 83.031418 0.555 83.034218 0.124 89.038582 3.517 95.049133 0.067 103.05423 0.091 107.029198 0.141 108.037094 0.08 109.030312 0.061 109.034576 0.174 109.037857 0.101 109.040085 0.53 109.042496 0.095 109.044746 100.0 109.048279 1.268 109.051689 0.782 109.058189 0.749 109.061943 0.476 109.067314 0.237 109.072067 0.126 123.06044 0.072 149.69252 0.045 149.699753 0.066 149.703934 0.099 149.707748 0.116 149.711914 0.234 149.714508 0.316 149.717194 0.315 149.720749 0.198 149.724258 0.133 149.728394 0.121 149.732285 0.052 149.736023 0.057 149.743607 0.056 173.514771 0.091 173.52121 0.071 173.525208 0.195 173.527481 0.186 173.532089 0.145 535.112122 3.32 END IONS BEGIN IONS TITLE=CCMSLIB00010133070 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133070 SCANS=3346 57.013435 0.791 59.029064 0.368 59.458393 0.158 63.022739 0.295 83.028984 5.767 89.038368 0.5 109.035271 0.305 109.044655 100.0 109.052277 1.368 109.058205 1.31 109.061943 0.834 109.067314 0.415 109.072067 0.221 173.514771 0.159 173.525253 0.34 173.527481 0.325 173.532089 0.253 535.112122 5.81 END IONS BEGIN IONS TITLE=CCMSLIB00010133071 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133071 SCANS=3347 57.013424 0.809 59.029064 0.376 63.022739 0.302 83.028984 5.898 89.038368 0.512 109.035316 0.239 109.04467 100.0 109.052292 1.399 109.058167 1.231 109.062019 0.816 109.067192 0.318 109.072372 0.226 173.514771 0.163 173.532089 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010133072 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133072 SCANS=3348 59.458393 2.719 109.044357 98.264 173.525284 5.86 535.112122 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133073 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133073 SCANS=3349 57.013474 0.212 83.028976 1.673 109.035233 0.305 109.044662 100.0 109.052261 1.276 109.058235 1.31 109.061874 0.834 109.067413 0.415 109.071709 0.191 173.525208 0.312 173.527481 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010133074 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133074 SCANS=3350 57.013432 0.809 59.029057 0.376 63.022797 0.302 83.029007 5.898 89.038406 0.512 109.035309 0.239 109.044693 100.0 109.05233 1.399 109.058151 1.231 109.062134 0.816 109.067192 0.318 109.072372 0.226 173.531281 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010133075 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133075 SCANS=3351 59.458393 2.719 109.044395 98.264 173.525284 5.86 535.112183 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133076 PEPMASS=535.112 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=MCE-DRUG NAME=Praliciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32) INCHIAUX=CYSJNTQNMDWAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133076 SCANS=3352 57.013474 0.212 83.028976 1.673 109.035233 0.305 109.044662 100.0 109.052361 1.276 109.058235 1.31 109.061821 0.834 109.067421 0.415 109.071709 0.191 173.525208 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010133077 PEPMASS=540.159 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=MCE-DRUG NAME=Encorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 INCHIAUX=CMJCXYNUCSMDBY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133077 SCANS=3353 42.033916 1.729 44.049526 3.081 56.049515 5.234 57.057301 10.515 60.019047 1.745 69.044701 5.745 70.065018 2.155 72.080681 27.612 73.064682 7.721 81.044708 2.026 84.044281 8.558 93.044655 1.055 94.039978 2.041 105.044724 1.748 111.055336 2.653 116.070427 100.0 116.080505 1.948 120.055618 1.096 132.055664 3.364 135.066513 9.028 147.066467 7.336 149.710876 1.398 149.715164 5.942 149.717926 4.718 149.720932 1.428 151.005737 1.234 159.066605 8.031 162.010529 1.779 171.012161 4.464 173.517776 2.446 173.521667 1.636 173.523926 4.081 173.526367 2.581 173.53154 2.271 183.012344 2.526 187.005814 1.515 189.021545 1.539 191.060501 4.314 199.066833 1.156 201.06987 1.339 202.072571 0.957 204.055878 2.697 205.063644 9.012 206.071533 2.492 212.074539 0.922 213.021606 4.529 218.071686 1.1 219.066864 1.649 225.06987 1.412 226.029633 3.619 226.077774 2.347 228.02002 2.327 233.069931 1.276 233.08223 2.606 234.077805 1.057 238.077789 1.535 240.032486 14.718 245.082443 4.005 246.023254 1.223 246.090271 4.104 249.034088 1.818 252.06842 0.884 252.080643 1.258 253.027985 2.095 253.075989 1.21 253.088593 7.034 254.035812 1.387 254.048233 1.847 255.04335 2.011 256.05127 1.06 265.088867 3.168 266.096558 5.357 268.038635 34.812 273.089172 1.794 279.079468 1.368 280.087311 1.238 281.059174 0.932 281.09491 45.119999 282.042542 10.67 282.054596 3.083 293.09433 0.823 297.065308 1.491 309.065247 4.607 310.08551 46.603001 317.071442 39.099998 323.080994 2.637 323.141602 19.125 324.089478 17.652 324.101288 1.618 329.07135 26.652 329.082886 0.861 343.08844 2.489 351.112915 2.228 359.11795 58.209 365.126556 4.038 366.133942 3.421 371.117889 40.146 372.077301 1.109 373.09726 6.872 385.133636 6.052 386.093719 2.453 386.140869 4.57 414.123962 7.811 423.077545 2.28 425.096558 4.602 428.139435 5.738 465.126984 9.377 508.131744 6.173 540.158386 60.902 END IONS BEGIN IONS TITLE=CCMSLIB00010133078 PEPMASS=540.159 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=MCE-DRUG NAME=Encorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 INCHIAUX=CMJCXYNUCSMDBY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133078 SCANS=3354 56.049511 5.067 57.057285 10.202 60.019047 1.745 70.064911 2.153 72.080635 27.612 73.064651 7.721 84.04425 8.558 116.070358 100.0 116.080505 1.948 147.066422 2.456 173.517776 2.446 173.523804 3.761 173.53154 2.271 268.038605 22.107 281.094971 45.119999 282.043976 7.109 310.08551 46.603001 317.071411 39.099998 323.081207 2.637 323.14151 19.125 324.089844 17.652 329.071198 26.652 343.08844 2.489 351.112915 2.228 359.11792 58.209 365.126556 4.038 366.133942 3.421 371.117828 40.146 373.09726 6.872 385.133636 6.052 386.093719 2.453 386.140869 4.57 414.123962 7.811 423.077545 2.28 425.096558 4.602 428.139435 5.738 465.126984 9.377 508.131744 6.173 540.158386 60.902 END IONS BEGIN IONS TITLE=CCMSLIB00010133079 PEPMASS=540.159 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=MCE-DRUG NAME=Encorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 INCHIAUX=CMJCXYNUCSMDBY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133079 SCANS=3355 56.049511 10.874 57.057354 21.892 70.064911 4.62 72.080734 59.249001 73.064766 16.568001 84.044365 18.364 116.070602 92.765999 147.066422 5.271 173.517776 5.249 268.038696 47.437 281.095032 96.818001 282.043976 15.254 310.085663 100.0 317.071381 83.901001 323.081207 5.658 323.141571 41.037998 324.089966 37.876999 329.071259 57.191002 343.08844 5.341 351.112915 4.782 359.118073 92.82 365.126556 8.665 371.118011 86.144997 385.13385 12.986 386.093719 5.263 414.123932 7.802 428.140625 5.017 END IONS BEGIN IONS TITLE=CCMSLIB00010133080 PEPMASS=540.159 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=MCE-DRUG NAME=Encorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 INCHIAUX=CMJCXYNUCSMDBY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133080 SCANS=3356 60.019047 2.866 116.070091 9.879 173.523804 6.176 508.132935 3.811 540.158386 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133081 PEPMASS=540.159 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=MCE-DRUG NAME=Encorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 INCHIAUX=CMJCXYNUCSMDBY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133081 SCANS=3357 57.057137 4.839 72.080482 17.923 73.064514 6.241 84.044098 6.762 116.070274 100.0 116.080505 1.948 173.53154 2.271 268.037872 3.076 281.094116 2.68 310.085358 39.443001 317.071747 4.119 323.141388 10.809 324.089661 12.999 329.070679 3.204 359.117828 58.209 366.133942 3.421 371.117615 37.605 373.09726 6.872 385.133301 3.797 386.140869 4.57 414.123962 7.811 423.077545 2.28 425.096558 4.602 428.138947 5.738 465.126984 9.377 508.131317 6.173 END IONS BEGIN IONS TITLE=CCMSLIB00010133082 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133082 SCANS=3358 41.038654 16.752001 42.033901 1.858 43.017864 8.52 43.054333 0.339 44.049545 3.525 45.033554 3.935 45.057377 0.864 46.065186 1.075 53.038609 0.591 55.041664 2.73 55.054253 2.351 56.049519 1.001 57.033501 1.191 57.05732 0.389 58.028767 2.491 58.065121 11.726 59.049168 11.474 67.054207 0.408 68.049461 4.841 69.033478 2.302 70.065109 3.095 71.049118 0.827 71.072914 1.155 72.044357 0.676 72.08075 1.038 73.05217 17.733999 77.038528 0.288 79.054222 1.012 80.049446 1.995 81.057281 2.481 81.069855 2.31 82.065094 1.66 83.048988 11.879 83.072906 1.418 84.080711 3.547 85.028397 0.894 85.064819 0.341 86.060043 1.451 86.096382 0.705 87.044044 7.164 87.067856 0.852 88.075645 33.805 94.065147 0.488 96.080757 9.885 98.060036 0.906 98.096397 26.795 99.043869 1.18 100.075645 5.247 101.059471 13.09 101.083511 4.273 102.09137 0.468 109.064728 0.789 110.096474 0.439 111.043968 0.676 112.075729 1.254 114.091301 4.403 115.099159 4.858 116.070595 14.316 116.10704 0.782 126.091354 3.073 127.075241 7.586 128.062042 0.886 128.106949 1.006 130.086273 0.743 132.101837 10.163 143.070267 0.672 144.102051 0.339 145.085861 6.805 149.716476 1.051 149.720993 0.694 156.101959 11.474 158.117554 0.66 165.070007 0.909 173.513077 0.765 173.515503 1.265 173.518936 1.977 173.523682 2.421 173.526932 2.378 173.532089 1.438 173.534973 0.884 174.103806 0.494 174.112671 100.0 232.154343 0.835 318.192902 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010133083 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133083 SCANS=3359 43.017742 5.559 55.05415 1.03 58.064953 2.422 70.065079 0.934 73.052002 3.682 83.048874 11.879 84.080528 1.492 87.043892 0.917 88.075432 9.203 98.096222 4.526 99.043869 1.18 100.075478 1.848 101.059471 13.09 101.083405 1.099 109.064667 0.789 114.091118 1.55 115.098846 0.707 116.070419 3.904 126.091393 0.722 127.075233 7.586 132.101807 10.163 143.070267 0.672 145.085861 6.805 149.720993 0.694 156.101913 9.106 158.117554 0.66 173.513077 0.765 173.515503 1.265 173.518936 1.977 173.527527 2.378 173.532089 1.438 173.534973 0.884 174.112717 100.0 232.154343 0.835 318.192902 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010133084 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133084 SCANS=3360 55.05415 11.192 58.064953 26.319 70.065079 10.146 73.051971 40.012001 83.048904 73.252998 84.080475 8.624 87.043892 9.97 88.075439 100.0 98.096268 24.739 100.0755 11.498 101.059486 15.438 101.083351 8.081 114.091194 12.562 116.070381 16.02 173.518814 20.780001 173.526672 25.84 174.112854 14.053 END IONS BEGIN IONS TITLE=CCMSLIB00010133085 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133085 SCANS=3361 43.017735 5.559 58.064945 1.397 73.052124 0.976 83.048866 11.879 84.080559 1.492 88.075424 6.695 98.096199 4.526 99.043869 1.18 100.075462 1.848 101.059471 13.09 101.083443 1.099 109.064667 0.789 114.091064 1.55 115.098846 0.707 116.070435 3.904 126.091393 0.722 127.075241 7.586 132.101822 10.163 143.070267 0.672 145.085861 6.805 156.101913 9.106 158.117554 0.66 173.513077 0.765 173.528595 1.92 173.532089 1.438 174.112717 100.0 232.154343 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010133086 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133086 SCANS=3362 43.017799 2.37 83.048828 4.907 101.059486 7.493 127.075226 8.595 132.10173 5.977 145.085876 10.456 149.720993 1.888 156.101791 2.339 173.515503 3.44 173.519043 5.374 173.534973 2.402 174.112717 100.0 318.192902 4.888 END IONS BEGIN IONS TITLE=CCMSLIB00010133087 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133087 SCANS=3363 55.05415 11.192 58.064941 26.319 70.065079 10.146 73.051979 40.012001 83.04892 73.252998 84.08049 8.624 87.043854 9.97 88.075432 100.0 98.096268 24.739 100.075508 11.498 101.05941 15.438 101.083351 8.081 114.09111 12.562 116.070351 16.02 173.518814 20.780001 174.112946 14.053 END IONS BEGIN IONS TITLE=CCMSLIB00010133088 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133088 SCANS=3364 43.017727 5.559 58.064922 1.397 73.052063 0.976 83.048859 11.879 84.080566 1.492 88.075417 6.695 98.096214 4.526 99.043869 1.18 100.075508 1.848 101.059456 13.09 101.083359 1.099 109.064667 0.789 114.091125 1.55 115.098846 0.707 116.070412 3.904 126.091393 0.722 127.075218 7.586 132.101822 10.163 143.070267 0.672 145.085861 6.805 156.101913 9.106 158.117554 0.66 173.513077 0.765 173.532089 1.438 174.112701 100.0 232.154343 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010133089 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010133089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133089 SCANS=3365 43.017799 2.37 83.048782 4.907 101.059525 7.493 127.07518 8.595 132.1017 5.977 145.085892 10.456 156.101746 2.339 173.515503 3.44 173.534973 2.402 174.112747 100.0 318.19281 4.888 END IONS BEGIN IONS TITLE=CCMSLIB00010133095 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133095 SCANS=3371 41.038708 1.724 42.010197 0.053 42.033958 0.32 43.017933 0.074 44.049587 0.067 50.015224 0.802 51.023029 30.013 53.002258 0.056 53.013535 0.141 53.038681 2.927 54.01012 0.085 55.017933 1.946 55.054348 0.082 56.049561 3.178 57.033432 0.143 57.057392 0.1 62.015182 0.491 62.018639 0.198 63.022999 4.066 65.038643 33.269001 65.041023 0.155 66.046478 0.523 67.054359 0.085 74.015175 0.082 75.02301 0.184 76.030869 0.211 77.038651 26.805 77.040993 0.422 78.046486 0.409 79.054298 23.601999 79.056473 0.259 80.049538 0.085 81.033569 0.239 81.069977 0.14 89.038673 1.732 90.046516 0.518 91.047874 0.135 91.049957 0.107 91.054314 75.941002 91.056976 1.096 91.060234 0.12 92.049553 0.067 94.041428 2.623 95.045601 0.071 95.049248 23.287001 95.052193 0.29 102.046516 0.983 103.04792 0.064 103.054329 35.471001 103.057899 0.32 103.061882 0.065 104.049561 0.123 104.062172 0.193 105.033684 0.086 105.044861 3.91 105.057556 0.076 105.065659 0.369 105.069984 100.0 105.073669 1.106 105.075859 0.249 105.077591 0.077 105.08123 0.067 106.065247 0.822 107.044991 0.108 107.049248 26.747 107.05262 0.303 107.054749 0.133 108.057076 0.227 108.081001 0.067 109.064812 0.229 110.060219 0.085 115.054367 2.534 116.049599 0.257 116.062225 0.073 117.057442 0.756 118.041458 0.477 118.065239 0.22 119.049301 0.458 120.044556 0.725 120.057144 0.429 121.064957 0.122 131.049316 1.275 132.057159 0.765 132.080963 0.893 133.052399 0.298 133.055588 0.073 133.058929 0.252 133.064941 50.700001 133.067322 0.822 133.070389 0.393 133.07254 0.121 133.076401 0.119 133.101425 0.182 134.060211 4.042 135.068054 2.245 135.080627 3.93 143.060562 0.065 149.712631 0.13 149.716431 0.35 149.719238 0.119 150.082382 0.113 150.084518 0.283 150.091568 42.262001 150.098724 0.27 150.104614 0.079 150.127991 0.29 151.075684 0.247 173.522766 0.147 173.526337 0.127 173.531128 0.149 178.123123 0.471 221.949539 0.151 240.139038 0.065 282.186432 4.437 300.196625 0.937 END IONS BEGIN IONS TITLE=CCMSLIB00010133096 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133096 SCANS=3372 55.017765 2.08 56.049408 6.085 57.033432 1.524 62.018639 2.111 65.038361 1.62 79.054123 4.09 91.047874 1.443 91.054153 100.0 91.060402 1.284 95.048981 1.921 103.054192 2.377 105.069817 49.304001 107.049088 4.036 109.064682 2.445 115.054123 1.808 133.064896 29.323 133.076584 1.27 133.101547 1.941 135.067764 3.284 135.080658 6.325 150.091629 87.414001 150.128021 3.092 151.075684 2.629 173.523178 1.569 173.526688 1.355 173.531128 1.586 178.123093 5.022 221.949539 1.612 282.186462 47.264999 300.196625 9.984 END IONS BEGIN IONS TITLE=CCMSLIB00010133097 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133097 SCANS=3373 55.017765 2.08 56.049408 6.085 57.033432 1.524 65.038361 1.62 79.054123 4.09 91.047874 1.443 91.054092 100.0 91.060402 1.284 95.048981 1.921 103.054192 2.377 105.069801 49.304001 107.049088 4.036 109.064682 2.445 115.054123 1.808 133.064865 29.323 133.076584 1.27 135.067764 3.284 150.091492 15.099 173.523987 1.561 173.531128 1.586 END IONS BEGIN IONS TITLE=CCMSLIB00010133098 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133098 SCANS=3374 62.01865 2.415 91.05426 47.714001 105.07 3.276 133.064972 13.272 133.101547 2.221 135.080643 7.236 150.09166 100.0 150.128021 2.963 151.075806 3.007 173.526688 1.55 178.123093 5.746 282.186615 27.226 END IONS BEGIN IONS TITLE=CCMSLIB00010133099 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133099 SCANS=3375 62.018627 3.289 91.054337 16.08 133.064835 2.907 135.080734 4.336 150.091614 53.151001 150.128036 6.543 151.075485 3.74 173.522385 3.319 178.123108 8.64 221.949539 3.41 282.186371 100.0 300.196625 21.124001 END IONS BEGIN IONS TITLE=CCMSLIB00010133100 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133100 SCANS=3376 56.049438 6.101 79.0541 6.235 91.047874 2.947 91.054108 100.0 103.054253 2.564 105.069824 50.901001 107.049103 4.564 133.064896 28.413 135.067902 3.204 150.091537 15.049 173.531128 3.238 END IONS BEGIN IONS TITLE=CCMSLIB00010133101 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133101 SCANS=3377 91.054085 47.534 105.069885 3.326 133.064926 16.087999 135.080505 7.423 150.091583 100.0 178.123383 4.423 282.187225 31.232 END IONS BEGIN IONS TITLE=CCMSLIB00010133102 PEPMASS=300.196 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=MCE-DRUG NAME=nylidrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133102 SCANS=3378 91.054222 12.021 135.080795 3.078 150.091507 41.695999 150.127869 3.892 178.123276 5.608 282.186554 100.0 300.19693 19.309999 END IONS BEGIN IONS TITLE=CCMSLIB00010133103 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133103 SCANS=3379 44.0495 0.214 46.457954 0.221 46.460514 0.19 56.0495 0.396 57.013557 0.926 58.065094 0.457 59.029198 0.332 63.022976 0.527 68.049469 0.851 70.065002 0.427 82.065048 0.305 83.02916 2.168 83.060448 0.111 83.072968 0.725 84.080666 0.479 85.052223 0.232 85.076042 0.384 86.059952 0.252 89.038544 0.217 97.076012 0.533 98.083824 0.939 99.091667 0.94 101.107246 0.665 109.035156 0.332 109.0448 100.0 109.052208 1.643 109.058083 1.04 109.062271 0.908 109.072426 0.243 122.052422 0.143 124.055809 0.17 136.056488 0.148 137.076233 0.158 138.071426 0.246 140.09462 0.704 142.005646 0.325 149.706757 0.09 149.711441 0.278 149.715851 0.533 149.718292 0.232 149.720474 0.086 149.722534 0.27 150.071487 2.071 151.079559 0.514 152.087051 0.18 154.005508 0.177 156.021301 0.347 164.087601 0.418 165.095032 0.321 166.005753 0.243 166.102936 0.229 167.01358 0.143 168.021545 0.112 173.515518 0.178 173.522156 0.297 173.524384 0.344 173.528778 0.236 173.532516 0.135 183.032349 0.706 184.016357 0.384 189.139145 0.228 192.1185 0.143 193.113815 0.301 209.048233 0.648 209.14534 6.952 222.056183 0.094 223.063873 0.66 249.079315 0.512 308.080627 0.861 374.088745 0.188 374.143433 5.03 418.133484 11.114 435.15976 1.748 END IONS BEGIN IONS TITLE=CCMSLIB00010133104 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133104 SCANS=3380 44.0495 0.214 46.457954 0.221 46.460514 0.19 56.049473 0.396 57.013512 0.236 58.065094 0.457 68.049377 0.71 70.064941 0.427 82.06498 0.305 83.02906 2.008 83.072884 0.53 84.080666 0.479 85.052223 0.232 85.076042 0.384 86.059952 0.252 89.038368 0.217 97.075958 0.533 98.083801 0.939 99.091614 0.94 101.107246 0.665 109.035156 0.332 109.044769 100.0 109.052208 1.643 109.058083 1.04 109.062271 0.908 109.072426 0.243 122.052422 0.143 124.055809 0.17 136.056488 0.148 138.071426 0.246 140.094696 0.704 142.005646 0.325 150.071487 2.071 151.079559 0.514 152.087051 0.18 154.005371 0.14 156.021301 0.347 164.087601 0.418 165.095032 0.321 166.005951 0.243 173.515518 0.178 173.528778 0.236 173.532516 0.135 183.032425 0.167 184.016357 0.384 189.139709 0.137 209.048553 0.257 209.145355 6.952 223.064072 0.239 308.080658 0.861 374.088745 0.188 374.143494 5.03 418.133484 11.114 435.15976 1.748 END IONS BEGIN IONS TITLE=CCMSLIB00010133105 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133105 SCANS=3381 44.0495 0.214 56.049473 0.396 57.013512 0.236 58.065094 0.457 68.049377 0.71 70.064941 0.427 82.06498 0.305 83.02906 2.008 83.072884 0.53 84.080666 0.479 85.052223 0.232 85.076042 0.384 86.059952 0.252 89.038368 0.217 97.075958 0.533 98.083801 0.939 99.091576 0.94 101.107193 0.665 109.035156 0.332 109.044739 100.0 109.052361 1.643 109.058083 1.04 109.062271 0.908 109.072426 0.243 122.052422 0.143 124.055809 0.17 136.056488 0.148 138.071426 0.246 140.094574 0.704 142.005646 0.325 150.071487 2.071 151.079453 0.514 152.087051 0.18 154.005371 0.14 156.021301 0.347 164.087601 0.418 165.095032 0.321 166.005951 0.243 173.515518 0.178 173.532516 0.135 183.032425 0.167 184.016617 0.384 189.139709 0.137 209.048553 0.257 209.145355 0.236 223.064072 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010133106 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133106 SCANS=3382 46.45797 1.985 46.460506 1.695 109.04496 42.451 140.094925 1.951 209.145309 47.292999 308.080292 2.511 374.088745 1.688 374.14328 37.879002 418.133209 100.0 435.159546 15.725 END IONS BEGIN IONS TITLE=CCMSLIB00010133107 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133107 SCANS=3383 46.457943 1.329 46.460522 1.177 99.091766 1.469 101.107361 2.002 109.044891 100.0 109.051285 1.697 140.094742 3.593 151.079727 1.987 173.528778 1.46 184.015976 1.672 209.145386 42.992001 308.08078 5.327 374.143677 31.108999 418.133759 66.213997 435.160614 2.559 END IONS BEGIN IONS TITLE=CCMSLIB00010133108 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133108 SCANS=3384 41.038734 1.235 43.017963 0.089 44.026546 0.246 50.015263 0.245 51.023067 1.779 51.776733 0.02 53.002369 0.019 53.038692 0.041 54.010159 0.033 55.017986 0.064 56.049641 0.056 57.069977 0.02 58.065262 0.184 61.007397 0.015 61.762402 0.013 62.015224 0.293 63.023045 2.248 64.030968 0.051 65.027527 0.014 65.031013 0.019 65.034447 0.036 65.038666 48.735001 65.040878 0.212 65.043716 0.068 65.04689 0.022 65.048752 0.018 65.052422 0.013 66.042152 0.017 66.046471 0.264 67.054352 0.173 72.984024 0.057 74.015228 0.015 75.023109 0.02 76.031052 0.019 77.038689 0.131 78.046562 0.012 79.054298 0.11 81.069946 0.202 86.096542 0.18 89.038773 0.138 90.046661 0.05 90.99482 0.015 91.030136 0.013 91.032761 0.013 91.037369 0.025 91.041504 0.013 91.04438 0.037 91.047729 0.062 91.050514 0.075 91.054344 63.654999 91.056953 0.846 91.059723 0.118 91.062645 0.047 91.064941 0.048 91.068214 0.02 91.070564 0.03 91.075218 0.017 91.079132 0.013 91.114861 0.019 92.025841 0.015 92.057739 0.034 92.062119 0.026 93.033623 0.015 93.07 0.231 94.041389 0.735 95.049263 0.151 98.99971 0.671 102.046486 0.018 103.054337 0.036 104.025986 0.028 105.033607 0.074 105.044922 0.018 105.070015 0.659 107.049263 0.139 109.028542 0.024 109.055763 0.012 109.058189 0.023 109.060577 0.06 109.065002 14.878 109.068489 0.202 109.070679 0.058 109.073112 0.016 109.075768 0.016 109.079208 0.012 110.036377 0.017 111.044113 0.038 111.069199 0.027 112.112122 0.038 115.054382 0.085 116.062202 0.094 117.070091 0.064 118.041908 0.032 118.065498 0.054 118.957397 0.012 118.960373 0.012 118.972725 0.017 119.01548 0.013 119.023926 0.05 119.027008 0.018 119.02916 0.197 119.033768 0.051 119.036736 0.028 119.040726 0.11 119.044334 0.587 119.046761 0.135 119.049393 100.0 119.051743 1.607 119.054497 0.865 119.057129 0.118 119.059616 5.138 119.062935 0.036 119.065521 0.184 119.06884 0.271 119.07296 0.034 119.075706 0.099 119.07769 0.026 119.082535 0.013 119.085579 1.271 119.102341 0.013 119.127289 0.015 119.137634 0.012 119.140137 0.013 120.052681 0.068 120.05722 0.083 125.015427 0.08 125.986908 0.025 126.994667 0.133 128.062241 0.134 129.070038 0.068 131.085785 0.176 132.080887 0.042 133.064957 0.03 136.07608 0.041 138.994644 0.018 139.005829 0.015 139.054474 0.024 141.01033 0.056 141.070129 0.079 142.077911 0.024 143.085739 0.041 144.057129 0.097 144.093536 0.017 145.005219 0.163 145.065033 0.034 145.101425 0.017 148.076019 0.307 149.015381 0.032 149.705078 0.021 149.712936 0.03 149.715698 0.08 149.718002 0.041 149.726593 0.019 150.046768 0.017 151.031052 0.037 152.062241 0.021 153.07016 0.076 154.078018 0.013 154.982178 0.016 154.989609 4.152 154.99707 0.029 155.000763 0.061 155.018997 0.027 155.049255 0.036 155.060471 0.013 155.08577 0.063 156.057083 0.023 156.093567 0.112 161.038864 0.016 161.084366 0.032 162.02327 0.025 162.046661 0.02 163.031219 0.049 163.054535 0.087 164.062286 0.052 165.010529 0.179 165.070221 0.094 166.07811 0.105 166.989777 0.023 167.085876 0.039 168.057343 0.053 168.093842 0.027 169.06517 0.228 171.044281 0.029 171.117233 0.05 173.51503 0.025 173.518326 0.041 173.52179 0.038 173.523911 0.052 173.529617 0.04 174.092026 0.043 175.031235 0.012 175.099808 0.026 175.123444 0.035 175.949463 0.016 176.022171 0.014 176.034943 0.012 176.0392 0.02 176.062515 0.063 176.070908 0.243 176.075577 0.015 176.078766 0.223 176.085892 0.039 176.092957 0.117 176.095749 0.154 176.098602 0.535 176.107346 79.384003 176.116241 0.542 176.11911 0.229 176.121216 0.421 176.123825 0.02 176.126434 0.078 176.1297 0.04 176.135391 0.297 176.143509 0.347 176.153931 0.14 176.164139 0.085 176.184509 0.033 176.195145 0.014 177.110901 0.085 179.02623 0.304 181.005447 0.12 181.065079 0.016 182.072983 0.03 183.080963 0.1 184.052338 0.04 184.088638 0.355 185.039108 0.021 186.046936 0.027 187.054718 0.049 188.062408 0.021 189.070267 0.257 190.078018 0.015 191.026047 0.048 191.062485 0.083 193.005463 0.153 193.041885 0.037 193.092621 0.052 193.133881 8.345 193.166306 0.051 193.175034 0.061 194.073074 0.047 195.021057 0.06 195.044342 0.015 196.052322 0.051 197.060074 0.21 200.062469 0.072 201.070145 0.021 202.078079 0.07 203.026321 0.05 204.034073 0.035 205.005661 0.016 205.041763 0.015 205.065338 0.017 207.021271 0.803 210.06813 0.014 211.016266 0.589 211.075974 0.048 212.083725 0.257 215.026352 0.042 218.013474 0.15 218.073212 0.197 219.021225 0.199 219.057724 0.344 219.149704 0.027 221.037079 0.06 225.031937 0.116 229.042038 0.222 231.016129 0.025 231.021347 1.76 232.029175 0.877 233.166153 0.048 234.032593 0.043 245.037033 0.099 245.060165 0.038 246.068024 0.309 247.03746 0.034 247.040695 0.033 247.046783 0.056 247.052536 5.489 247.067474 0.031 247.075806 0.044 247.180908 0.695 248.048111 0.039 252.034149 0.012 265.041992 0.066 268.028839 0.029 271.052795 0.24 281.03717 0.764 282.045013 0.215 283.052856 0.278 291.102631 0.028 295.054077 0.034 297.104492 0.055 325.099609 2.656 363.244202 0.069 382.157349 0.08 474.171051 0.099 500.198395 0.476 517.224487 1.183 END IONS BEGIN IONS TITLE=CCMSLIB00010133109 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133109 SCANS=3385 44.025494 0.228 44.027962 0.213 56.049641 0.115 58.065281 0.382 65.038689 0.747 79.054329 0.212 86.096565 0.214 91.054398 6.698 93.07 0.356 95.049225 0.109 98.999763 0.114 103.054344 0.073 105.070015 1.366 109.064964 2.203 112.112 0.079 115.054337 0.08 117.07016 0.132 119.023224 0.103 119.02906 0.409 119.049332 71.106003 119.057938 1.796 119.065666 0.381 119.06929 0.562 119.075462 0.206 119.085625 2.636 120.0569 0.123 125.015617 0.064 128.062332 0.173 129.070038 0.117 131.085892 0.328 132.080688 0.088 136.07608 0.084 141.010315 0.115 143.08577 0.084 145.005035 0.063 148.075867 0.368 149.015137 0.058 153.070404 0.068 154.98967 8.42 155.018997 0.055 155.085938 0.085 156.093552 0.231 161.084427 0.067 163.031387 0.102 165.01059 0.305 166.078201 0.075 169.065598 0.096 171.117294 0.104 173.51503 0.051 173.51712 0.058 173.518326 0.085 173.529617 0.082 174.091858 0.089 175.099258 0.053 175.123505 0.073 176.070908 0.504 176.078552 0.463 176.10733 100.0 176.12117 0.873 176.135391 0.617 176.143585 0.72 176.153931 0.291 176.164139 0.177 176.184509 0.068 177.111069 0.115 179.026367 0.253 181.005417 0.249 183.081085 0.199 184.088654 0.737 191.025772 0.062 191.062485 0.172 193.005539 0.272 193.092621 0.109 193.133881 17.309 193.166306 0.105 193.175034 0.127 195.020966 0.097 197.060104 0.1 207.021317 1.528 211.016281 1.222 212.083771 0.533 218.013519 0.102 219.021118 0.413 219.057709 0.534 219.149704 0.055 221.037186 0.124 225.031952 0.24 229.042038 0.461 231.021469 0.93 232.02919 1.8 233.166153 0.1 234.032593 0.09 245.037018 0.195 247.052673 6.872 247.181015 0.901 248.048508 0.08 265.041962 0.136 268.028717 0.059 271.052795 0.498 281.03717 1.584 282.045013 0.447 283.052856 0.577 291.102631 0.059 295.054077 0.07 297.104492 0.115 325.099609 5.508 363.244202 0.144 382.157349 0.166 474.171051 0.205 500.198395 0.987 517.224487 2.454 END IONS BEGIN IONS TITLE=CCMSLIB00010133110 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133110 SCANS=3386 56.04961 0.162 58.065266 0.537 65.038689 1.05 79.054329 0.299 86.096497 0.106 91.054352 9.42 93.07 0.5 95.049225 0.153 98.999763 0.161 103.054344 0.103 105.070007 1.921 109.064964 3.099 112.11187 0.098 115.054337 0.113 117.07016 0.185 119.023224 0.145 119.02906 0.575 119.049316 100.0 119.057938 2.526 119.065666 0.536 119.06929 0.79 119.075462 0.289 119.085533 3.708 120.0569 0.174 125.015617 0.091 128.062332 0.244 129.070038 0.165 131.08577 0.461 132.080475 0.09 136.075912 0.119 141.010315 0.162 143.08577 0.118 145.005035 0.089 148.075897 0.517 149.015137 0.082 153.070404 0.096 154.98967 11.842 155.018997 0.078 155.085938 0.119 156.093552 0.326 163.031387 0.143 165.01059 0.429 166.078201 0.105 169.065598 0.136 171.117142 0.147 173.51712 0.081 173.519226 0.119 176.070847 0.212 176.078598 0.125 176.107422 34.667999 176.13562 0.204 176.143509 0.237 176.153961 0.1 179.026367 0.355 181.005432 0.35 183.081085 0.28 184.088654 1.037 191.025772 0.087 191.062485 0.242 193.005539 0.382 195.020966 0.137 197.060104 0.141 207.021286 2.148 211.016281 1.719 212.083771 0.75 218.013519 0.144 219.021118 0.581 219.057724 0.751 221.037216 0.174 225.031952 0.338 229.042038 0.648 231.021469 1.308 232.02919 2.532 234.032593 0.127 245.037018 0.275 247.052673 9.665 248.048508 0.113 265.041962 0.191 268.028717 0.083 281.03717 2.228 282.044922 0.301 283.052826 0.811 295.054077 0.099 325.099854 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010133111 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133111 SCANS=3387 44.025509 0.228 44.027973 0.213 56.049679 0.112 58.065304 0.22 86.096588 0.214 91.054939 0.335 105.070045 0.301 109.064873 0.071 112.112114 0.079 119.049431 11.687 119.06929 0.089 119.085747 1.753 131.086456 0.069 132.080841 0.088 136.076309 0.063 148.07579 0.148 154.989807 0.208 161.084427 0.067 171.117508 0.072 173.51503 0.051 173.517242 0.071 174.092148 0.089 175.099258 0.053 175.123505 0.073 176.071136 0.504 176.078613 0.463 176.107361 100.0 176.135483 0.617 176.143677 0.72 176.153854 0.291 176.164291 0.177 176.184509 0.068 177.111237 0.115 181.005386 0.066 193.134094 7.115 207.021484 0.296 211.016281 0.166 219.057541 0.05 219.149704 0.055 221.037109 0.067 233.166153 0.1 247.052719 1.998 247.181137 0.901 271.052765 0.498 281.036957 0.084 282.045044 0.447 283.05304 0.498 291.102631 0.059 297.104492 0.115 325.09967 5.508 363.244843 0.137 382.15799 0.166 474.170746 0.205 500.197205 0.123 517.224426 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010133112 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133112 SCANS=3388 44.025471 0.207 44.027946 0.208 56.049625 0.099 91.055588 0.178 119.049454 3.795 119.085648 0.54 173.529617 0.13 174.091476 0.111 176.070618 0.551 176.078384 0.288 176.107224 100.0 176.12117 1.383 176.135193 0.742 176.143463 0.674 176.154037 0.322 176.163895 0.167 177.11084 0.139 193.092621 0.173 193.133789 27.436001 193.166306 0.167 193.175034 0.201 247.052414 0.234 247.180847 1.097 271.052948 0.256 283.052185 0.142 325.099426 4.057 363.243622 0.228 382.156464 0.184 474.171875 0.122 500.198547 1.565 517.224487 3.89 END IONS BEGIN IONS TITLE=CCMSLIB00010133113 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133113 SCANS=3389 56.04961 0.162 58.065266 0.537 65.038689 1.05 79.054329 0.299 86.096497 0.106 91.054352 9.42 93.07 0.5 95.049225 0.153 98.999763 0.161 103.054344 0.103 105.070007 1.921 109.064964 3.099 112.11187 0.098 115.054337 0.113 117.07016 0.185 119.023224 0.145 119.02906 0.575 119.049316 100.0 119.057938 2.526 119.065666 0.536 119.06929 0.79 119.075462 0.289 119.085533 3.708 120.0569 0.174 125.015617 0.091 128.062332 0.244 129.070038 0.165 131.08577 0.461 132.080475 0.09 136.075912 0.119 141.010315 0.162 143.08577 0.118 145.005035 0.089 148.075897 0.517 149.015137 0.082 153.070404 0.096 154.98967 11.842 155.018997 0.078 155.085938 0.119 156.093552 0.326 163.031387 0.143 165.01059 0.429 166.078201 0.105 169.065598 0.136 171.117142 0.147 173.519226 0.119 176.070847 0.212 176.078598 0.125 176.107422 34.667999 176.13562 0.204 176.143509 0.237 176.153961 0.1 179.026367 0.355 181.005432 0.35 183.081085 0.28 184.088654 1.037 191.025772 0.087 191.062485 0.242 193.005539 0.382 195.020966 0.137 197.060104 0.141 207.021286 2.148 211.016281 1.719 212.083771 0.75 218.013519 0.144 219.021118 0.581 219.057724 0.751 221.037216 0.174 225.031952 0.338 229.042038 0.648 231.021469 1.308 232.02919 2.532 234.032593 0.127 245.037018 0.275 247.052658 9.665 248.048508 0.113 265.041962 0.191 268.028717 0.083 281.03717 2.228 282.044922 0.301 283.052826 0.811 295.054077 0.099 325.099854 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010133114 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133114 SCANS=3390 44.025509 0.228 44.027973 0.213 56.049679 0.112 58.065304 0.22 86.096588 0.214 91.054939 0.335 105.070045 0.301 109.064873 0.071 112.112114 0.079 119.049438 11.687 119.06929 0.089 119.085747 1.753 131.086456 0.069 132.080841 0.088 136.076309 0.063 148.07579 0.148 154.989807 0.208 161.084427 0.067 171.117508 0.072 173.517242 0.071 174.092148 0.089 175.099258 0.053 175.123505 0.073 176.071136 0.504 176.078613 0.463 176.107361 100.0 176.135483 0.617 176.143677 0.72 176.153854 0.291 176.164291 0.177 176.184509 0.068 177.111237 0.115 181.005386 0.066 193.134094 7.115 207.021484 0.296 211.016281 0.166 219.057541 0.05 219.149704 0.055 221.037109 0.067 233.166153 0.1 247.052704 1.998 247.181137 0.901 271.052765 0.498 281.036957 0.084 282.045044 0.447 283.05304 0.498 291.102631 0.059 297.104492 0.115 325.09964 5.508 363.244843 0.137 382.15799 0.166 474.170746 0.205 500.197205 0.123 517.224426 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010133115 PEPMASS=517.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SB-743921 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 INCHIAUX=PGXYIBJJCLWJST-MUUNZHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133115 SCANS=3391 44.025471 0.207 44.027946 0.208 56.049625 0.099 91.055588 0.178 119.049454 3.795 119.085648 0.54 174.091476 0.111 176.070618 0.551 176.078384 0.288 176.107224 100.0 176.12117 1.383 176.135193 0.742 176.143463 0.674 176.154037 0.322 176.163895 0.167 177.11084 0.139 193.092621 0.173 193.133789 27.436001 193.166306 0.167 193.175034 0.201 247.052414 0.234 247.180847 1.097 271.052948 0.256 283.052185 0.142 325.099365 4.057 363.243622 0.228 382.156464 0.184 474.171875 0.122 500.198547 1.565 517.224365 3.89 END IONS BEGIN IONS TITLE=CCMSLIB00010133116 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133116 SCANS=3392 41.026081 0.667 41.03867 1.066 42.033909 0.335 44.049564 0.148 51.022987 0.949 52.018223 2.037 53.026047 8.051 53.038624 0.799 54.033871 1.071 55.017918 0.149 55.029099 0.182 55.054291 0.405 56.013145 0.829 56.049503 6.211 57.044731 2.078 63.010365 0.271 64.018188 10.186 65.025993 0.489 65.038582 0.289 66.021255 0.474 66.033844 0.315 67.029076 1.572 67.041664 0.397 67.054192 0.308 68.013084 0.475 68.049477 3.007 68.996895 0.322 69.057297 1.949 69.069855 1.857 70.065094 1.027 76.927979 0.108 77.025978 0.229 77.038574 0.455 78.033836 1.424 79.029076 1.066 79.054176 1.309 80.036896 7.599 80.038925 0.14 80.049477 0.994 81.044731 7.238 81.046875 0.137 81.057297 0.788 81.069809 4.245 82.028748 1.326 82.052559 1.485 82.065086 1.318 83.072952 0.556 90.021248 0.457 91.029099 0.631 91.054298 0.096 92.036911 0.484 93.044739 5.097 94.06514 0.187 95.049164 0.53 95.060402 0.529 96.044365 2.452 96.080742 1.243 97.039566 0.317 98.096413 22.781 98.099831 0.222 102.046471 0.141 104.036919 0.24 105.044754 7.857 105.046906 0.113 106.039925 0.253 106.065147 0.513 107.047813 22.995001 107.049858 0.309 107.052048 0.198 107.060471 0.328 108.055679 1.539 117.032173 6.403 117.04483 0.117 118.040016 7.571 119.060448 0.262 120.055664 0.389 120.080887 0.17 121.063484 0.102 122.07132 4.232 122.096329 0.153 123.055298 0.218 123.091728 1.3 124.075691 2.892 130.039993 0.185 131.047882 0.892 132.055664 22.614 132.061432 0.177 134.052551 0.126 134.058731 19.987 136.050659 1.088 146.071442 0.156 147.066559 0.543 148.075699 0.754 149.073029 0.295 149.075745 0.552 149.08226 100.0 149.089279 0.889 149.093414 0.139 149.110123 0.312 149.71347 0.187 149.715912 0.361 149.718201 0.118 150.06633 3.216 157.063568 0.262 158.058838 2.247 159.066605 0.626 161.082047 0.277 165.102356 5.75 170.07164 0.106 171.066681 0.129 172.087219 0.303 173.073654 0.157 173.082413 19.761 173.091217 0.141 173.518707 0.241 173.521835 0.134 173.52475 0.264 173.526886 0.259 174.090179 0.912 187.098587 0.385 201.113953 0.86 229.145294 0.532 246.17131 1.013 272.151276 0.642 285.040375 0.765 313.035309 1.255 313.134918 0.209 313.177521 40.584999 313.220184 0.201 313.263123 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010133117 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133117 SCANS=3393 56.049397 5.367 57.04459 1.482 67.028893 0.626 67.054169 0.545 68.996895 0.792 69.069756 2.521 70.06488 0.757 79.054085 2.723 81.044434 0.563 81.069748 10.459 82.065025 3.247 93.044579 2.953 96.044243 2.377 96.080566 1.494 97.039543 0.781 98.096336 28.256001 105.044762 0.829 107.047813 0.869 108.055611 0.615 118.039978 1.073 122.071243 2.318 123.091873 0.842 124.075676 6.207 132.055649 2.622 134.058731 3.733 136.050613 0.547 147.066422 0.741 148.075684 1.032 149.082245 93.155998 149.110123 0.77 150.066437 0.822 159.066605 1.541 161.082047 0.683 165.102295 8.264 172.087311 0.659 173.082504 21.719 173.518707 0.594 173.524719 0.509 173.5271 0.637 174.090179 2.247 187.098587 0.949 201.113953 2.118 229.145294 1.312 246.17131 2.497 272.151276 1.581 285.040375 1.885 313.035309 3.093 313.134918 0.516 313.177521 100.0 313.220184 0.495 313.263123 0.791 END IONS BEGIN IONS TITLE=CCMSLIB00010133118 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133118 SCANS=3394 56.049328 6.733 57.04459 1.859 67.028893 0.786 67.054169 0.683 68.996895 0.994 69.069649 3.163 70.06488 0.95 79.054001 3.416 81.044434 0.706 81.069649 11.505 82.064934 3.707 93.044518 3.704 96.04422 2.983 96.080437 1.874 97.039513 0.829 98.096245 34.548 105.044762 1.04 107.047813 1.09 108.055611 0.771 118.039978 1.347 122.07122 2.908 124.075607 4.558 132.055573 3.29 134.058716 4.683 136.050613 0.687 147.066254 0.929 149.082245 100.0 150.066437 1.031 159.066635 1.934 165.10228 1.613 172.087311 0.826 173.082504 27.247999 173.517822 0.728 174.090149 1.935 187.098587 1.191 201.11409 2.657 272.151886 0.919 313.177246 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010133119 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133119 SCANS=3395 81.069542 1.237 98.095993 1.614 149.081833 13.08 165.101959 6.994 173.524719 0.509 173.52742 0.631 246.171112 1.243 313.034882 3.093 313.17749 100.0 313.220184 0.495 313.263123 0.791 END IONS BEGIN IONS TITLE=CCMSLIB00010133120 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133120 SCANS=3396 56.049583 2.023 69.069939 1.609 79.054291 1.259 81.069855 11.228 82.065109 3.486 93.044846 0.755 96.044327 0.71 96.080803 0.842 97.039574 0.838 98.096436 30.332001 122.071365 0.482 123.091873 0.904 124.075714 6.663 132.056107 0.528 134.058853 0.777 147.066696 0.476 148.075684 1.108 149.082291 100.0 149.110123 0.826 159.066559 0.692 161.082047 0.734 165.10257 8.871 173.08252 12.257 173.519562 0.638 173.526779 0.684 174.090195 2.412 201.113724 1.306 229.145294 1.408 246.171417 2.68 272.151001 1.697 285.040375 2.023 313.037567 0.608 313.134918 0.554 313.177765 16.049 END IONS BEGIN IONS TITLE=CCMSLIB00010133121 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133121 SCANS=3397 56.049316 6.733 57.044559 1.859 67.028893 0.786 67.054169 0.683 68.996895 0.994 69.069672 3.163 70.06488 0.95 79.05394 3.416 81.044434 0.706 81.069641 11.505 82.064949 3.707 93.044495 3.704 96.044189 2.983 96.080437 1.874 97.039513 0.829 98.096222 34.548 105.044762 1.04 107.047813 1.09 108.055611 0.771 118.039978 1.347 122.071159 2.908 124.075623 4.558 132.055557 3.29 134.058762 4.683 136.050613 0.687 147.066254 0.929 149.082245 100.0 150.066437 1.031 159.066711 1.934 165.10228 1.613 172.087311 0.826 173.08252 27.247999 174.090149 1.935 187.098587 1.191 201.11409 2.657 272.151886 0.919 313.177246 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010133122 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133122 SCANS=3398 81.069542 1.237 98.095993 1.614 149.081818 13.08 165.10199 6.994 173.524719 0.509 246.171112 1.243 313.034851 3.093 313.17746 100.0 313.263123 0.791 END IONS BEGIN IONS TITLE=CCMSLIB00010133123 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133123 SCANS=3399 56.049583 2.023 69.069939 1.609 79.054291 1.259 81.069908 11.228 82.065163 3.486 93.044846 0.755 96.044327 0.71 96.080803 0.842 97.039574 0.838 98.096466 30.332001 122.071365 0.482 123.091873 0.904 124.075737 6.663 132.056107 0.528 134.058853 0.777 147.066696 0.476 148.075684 1.108 149.082306 100.0 149.110123 0.826 159.066559 0.692 161.082047 0.734 165.10257 8.871 173.082504 12.257 173.519562 0.638 174.090256 2.412 201.113724 1.306 229.145294 1.408 246.171524 2.68 272.151001 1.697 285.040009 2.023 313.037567 0.608 313.134918 0.554 313.177643 16.049 END IONS BEGIN IONS TITLE=CCMSLIB00010133124 PEPMASS=463.233 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=MCE-DRUG NAME=hydrocortisone hemisuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133124 SCANS=3400 55.017681 43.731998 73.028183 47.443001 91.054131 25.296 97.064621 48.830002 101.023232 100.0 105.069824 38.627998 119.085564 48.025002 121.064667 58.039001 123.080246 29.249001 129.069702 23.868999 131.085526 29.943001 143.085632 25.868 145.101135 29.257 149.714355 52.167 149.717255 41.650002 157.100998 26.077999 159.080338 29.895 173.09581 23.332001 173.517349 25.381001 173.521881 28.368999 173.525742 41.560001 173.529297 30.823 183.116043 25.288 187.111664 24.422001 241.15918 27.542999 252.151123 18.417 267.175018 93.232002 291.174896 22.665001 309.186005 87.416 327.19635 64.110001 345.20694 34.432999 END IONS BEGIN IONS TITLE=CCMSLIB00010133125 PEPMASS=463.233 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=MCE-DRUG NAME=hydrocortisone hemisuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133125 SCANS=3401 55.017681 43.731998 73.028183 47.443001 91.054131 25.296 97.064621 48.830002 101.023232 100.0 105.069824 38.627998 119.085564 48.025002 121.064667 58.039001 123.080246 29.249001 129.069702 23.868999 131.085526 29.943001 143.085678 25.868 145.101135 29.257 157.100998 26.077999 159.080338 29.895 173.09581 23.332001 173.517349 25.381001 173.525528 41.560001 173.529297 30.823 183.116043 25.288 187.111664 24.422001 241.15918 27.542999 267.175446 57.028999 291.174896 22.665001 309.186005 87.416 327.19635 64.110001 345.20694 34.432999 END IONS BEGIN IONS TITLE=CCMSLIB00010133126 PEPMASS=463.233 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=MCE-DRUG NAME=hydrocortisone hemisuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133126 SCANS=3402 55.017681 43.731998 73.028183 47.443001 91.054131 25.296 97.064606 48.830002 101.023178 100.0 105.069824 38.627998 119.085526 48.025002 121.064713 58.039001 123.080246 29.249001 129.069702 23.868999 131.085526 29.943001 143.085678 25.868 145.101135 29.257 157.100998 26.077999 159.080597 22.162001 173.09581 23.332001 173.517349 25.381001 183.116043 25.288 END IONS BEGIN IONS TITLE=CCMSLIB00010133127 PEPMASS=463.233 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=MCE-DRUG NAME=hydrocortisone hemisuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133127 SCANS=3403 97.064644 53.460999 101.023338 91.652 119.085632 51.404999 121.064606 75.565002 159.080719 52.422001 173.525528 72.875999 187.111664 42.824001 241.15918 48.296001 267.175415 100.0 309.185486 82.818001 327.195862 69.440002 END IONS BEGIN IONS TITLE=CCMSLIB00010133128 PEPMASS=463.233 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=MCE-DRUG NAME=hydrocortisone hemisuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133128 SCANS=3404 159.079773 33.630001 173.529297 35.259998 267.175537 33.104 291.174896 25.927999 309.186279 100.0 327.196655 73.339996 345.20694 39.389999 END IONS BEGIN IONS TITLE=CCMSLIB00010133129 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133129 SCANS=3405 40.018261 1.316 43.017807 0.248 43.029163 0.498 44.979416 0.07 45.033379 0.176 45.0448 0.142 45.987186 0.299 46.995007 0.616 53.997475 0.141 55.017784 0.472 55.029106 2.59 57.033398 0.585 61.010605 0.351 61.028301 0.119 62.018398 2.767 65.013428 8.944 66.021233 0.243 66.938324 0.04 67.02906 7.7 67.031204 0.075 69.033401 0.232 71.012634 0.218 73.028236 0.157 77.013412 0.82 79.021301 0.077 82.039978 1.137 82.933212 0.052 83.940994 0.051 85.028229 0.195 92.020874 0.087 92.024323 14.547 92.026955 0.234 94.039963 5.436 94.042633 0.066 109.050903 1.525 109.053139 0.042 112.050552 0.188 115.038879 0.085 119.030228 0.157 119.03524 24.759001 119.037834 0.479 119.040321 0.216 119.043106 0.056 119.962143 0.074 135.054123 0.061 136.037155 0.396 136.042114 0.187 136.048309 0.18 136.050613 0.038 136.055618 0.497 136.061737 100.0 136.064407 0.04 136.067947 0.765 136.07135 1.27 136.074875 0.05 136.080505 0.787 136.085983 0.618 136.093231 0.249 136.100082 0.138 137.045837 6.588 137.048309 0.075 137.051834 0.037 149.715683 0.141 149.718002 0.036 173.522736 0.1 173.525314 0.071 178.957916 0.312 179.965652 0.344 189.9505 0.179 207.9608 1.776 268.104401 4.13 268.13858 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010133130 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133130 SCANS=3406 43.017807 0.357 44.979416 0.101 45.033379 0.253 45.987152 0.43 46.994953 0.887 55.017784 0.679 57.033398 0.842 61.010536 0.505 61.028301 0.172 62.018337 3.982 69.033401 0.334 71.012634 0.314 73.028236 0.226 79.021324 0.11 85.028229 0.281 92.024368 0.16 94.039886 1.409 109.050888 0.216 112.050537 0.232 115.038879 0.122 119.035217 2.871 119.962143 0.107 136.037155 0.57 136.042114 0.269 136.048309 0.259 136.061661 100.0 136.07135 1.828 136.080505 1.133 136.086014 0.889 136.093231 0.358 136.100082 0.198 137.045837 2.624 173.522064 0.144 178.958008 0.256 179.965668 0.495 189.950836 0.258 207.960831 2.556 268.104401 5.943 268.13858 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010133131 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133131 SCANS=3407 57.033306 0.102 62.018192 1.494 136.048309 0.259 136.061447 100.0 136.072174 1.258 136.080322 1.133 136.085632 0.889 136.093002 0.358 136.099945 0.198 173.521362 0.144 178.957794 0.254 179.965424 0.495 207.960632 2.556 268.10434 5.943 268.13858 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010133132 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133132 SCANS=3408 43.017807 0.423 44.979416 0.12 45.033379 0.3 45.987125 0.51 46.994942 1.051 55.017776 0.805 57.033386 0.999 61.010517 0.599 61.028301 0.204 62.01836 4.365 69.033348 0.396 71.012634 0.372 73.028221 0.268 79.021324 0.131 85.028175 0.333 92.024368 0.19 94.039886 1.67 109.050888 0.257 112.050537 0.275 119.035217 3.403 119.962143 0.127 136.037277 0.471 136.061752 100.0 136.07135 1.873 136.080444 0.746 136.086395 0.847 136.093262 0.299 136.100204 0.191 137.045837 3.11 173.522964 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010133133 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133133 SCANS=3409 45.987263 0.106 46.99501 0.157 55.017818 0.211 57.033459 0.284 61.010593 0.166 62.018375 4.046 69.033554 0.112 73.028259 0.165 85.02832 0.167 115.038879 0.124 136.037079 0.579 136.042114 0.273 136.061783 100.0 136.070786 1.857 136.080826 0.799 136.086105 0.714 136.093445 0.352 136.100128 0.181 178.958206 0.26 179.966187 0.247 189.950836 0.262 207.96138 0.911 268.105225 0.414 END IONS BEGIN IONS TITLE=CCMSLIB00010133134 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133134 SCANS=3410 42.261612 0.146 43.029148 0.828 51.004135 0.837 51.022972 1.899 55.01786 2.829 55.029118 0.849 57.013523 3.093 59.519886 0.149 63.02293 1.549 65.038589 0.427 69.013428 0.219 70.039932 43.013 70.043633 0.711 74.015083 0.759 75.004082 0.934 75.022911 8.929 77.002159 3.257 77.019707 0.687 77.038567 0.422 79.029007 0.166 81.013474 1.988 82.039948 3.106 83.029129 0.411 83.047783 1.747 84.055573 0.388 87.022881 0.216 89.038551 2.432 91.054214 5.358 93.013504 4.109 95.029175 0.291 95.049133 0.363 96.036949 0.156 98.015114 7.153 99.010353 0.277 99.022911 24.089001 100.01815 0.776 100.050507 0.479 101.019714 3.728 101.038589 3.224 105.013542 0.284 107.029129 2.833 109.042641 0.102 109.044777 7.805 109.047089 0.113 111.024185 0.159 113.019821 0.2 113.039719 1.425 115.035461 0.548 115.054085 0.211 116.049393 0.194 117.033447 0.134 119.029152 8.6 119.049149 7.612 119.051758 0.136 120.037025 0.255 121.044792 27.127001 121.046844 0.182 121.052734 0.366 123.035324 0.83 125.019722 1.314 125.038483 0.476 126.027534 0.318 126.033798 0.659 127.03537 32.071999 127.037773 0.166 127.040924 0.22 127.043785 0.448 128.049393 0.199 129.044739 7.669 131.029312 1.151 137.039749 3.43 139.027054 0.182 139.029114 0.391 139.0354 50.143002 139.037659 0.81 139.041733 0.361 140.030701 0.422 141.014694 4.355 141.02594 0.711 141.051056 16.868 143.049072 0.148 144.036957 0.221 144.044373 0.355 145.044876 0.291 146.040009 2.168 147.031815 0.155 147.035294 18.302 149.019745 0.194 149.039734 0.602 149.697678 0.161 149.702072 0.231 149.706848 0.373 149.71196 0.505 149.713989 0.393 149.716232 0.726 149.719162 0.138 149.721313 0.497 149.726135 0.421 149.730728 0.226 149.735214 0.194 150.027679 0.257 151.0354 25.808001 152.030594 0.27 153.038483 0.405 153.044739 0.537 154.039948 0.776 158.040146 0.189 163.055542 0.996 164.043488 1.082 164.050552 0.494 165.05127 0.343 166.046387 4.802 167.050507 0.502 168.062088 0.306 169.035065 0.151 169.037582 0.335 169.046051 58.618 169.052505 0.157 169.054565 0.514 170.071396 0.529 172.055893 0.604 173.051132 8.196 173.06813 0.256 173.522552 0.433 173.525879 0.298 176.030823 0.452 177.046051 0.758 178.033905 0.165 178.046616 0.632 179.054062 0.151 187.056549 0.795 193.057343 2.943 200.040726 0.235 200.061996 9.447 208.068436 0.174 219.060303 0.328 220.018677 0.572 220.04393 0.263 220.048203 0.128 220.055344 0.734 220.058151 0.355 220.068329 100.0 220.078186 0.572 220.080933 0.504 220.084625 0.337 238.022934 0.42 238.051254 0.242 238.06041 0.133 238.06459 0.413 238.067551 0.269 238.078918 68.554001 238.090103 0.271 238.093018 0.371 238.122604 0.306 238.136169 0.483 289.10141 3.164 307.111877 16.014999 END IONS BEGIN IONS TITLE=CCMSLIB00010133135 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133135 SCANS=3411 43.029144 1.095 55.017876 3.744 55.029148 1.124 70.039932 56.915001 70.043633 0.941 75.023033 0.524 77.038605 0.313 82.039917 1.832 83.047813 1.703 84.055573 0.513 91.054192 4.763 100.050507 0.631 101.038666 1.304 109.044647 0.933 115.035736 0.272 119.049072 4.034 121.044769 35.895 121.052734 0.485 127.035385 42.437 127.043785 0.593 129.044739 6.158 139.035431 48.228001 141.014694 5.762 141.051071 22.319 145.044937 0.385 146.039856 1.343 147.035324 1.778 149.039612 0.796 151.0354 34.148998 163.055634 0.949 164.043839 0.858 165.051514 0.291 166.046387 4.277 167.050629 0.664 169.046127 59.852001 172.056046 0.363 173.051147 7.63 173.06813 0.339 173.522217 0.573 173.524139 0.437 173.527008 0.393 176.030975 0.375 177.046066 0.967 178.046921 0.574 187.056549 1.052 193.057373 1.891 200.040726 0.311 200.062027 5.809 219.060074 0.315 220.018677 0.757 220.04393 0.348 220.06842 100.0 238.022934 0.555 238.051254 0.32 238.079025 90.709 238.122604 0.405 238.136169 0.639 289.10141 4.186 307.111877 21.191 END IONS BEGIN IONS TITLE=CCMSLIB00010133136 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133136 SCANS=3412 43.029144 1.925 55.017876 6.578 55.029148 1.974 70.039917 100.0 70.043625 1.653 75.023033 0.921 77.038605 0.55 82.039917 3.219 83.047813 2.992 84.055542 0.902 91.054192 8.369 100.050507 1.108 101.038666 2.291 109.044647 1.639 115.035736 0.479 119.049072 7.087 121.044769 63.067001 121.052734 0.851 127.03537 74.561996 127.043785 1.041 129.044739 10.82 139.035416 84.736 141.014694 10.125 141.051071 39.215 145.044937 0.677 146.039856 2.36 147.035324 3.123 149.039612 1.399 151.0354 60.0 163.055634 1.668 164.043839 1.507 165.051514 0.511 166.046402 7.515 167.050629 1.167 169.046082 42.514999 172.056046 0.637 173.051147 13.405 173.06813 0.595 173.523392 0.651 176.030975 0.66 177.046066 1.698 178.046921 1.009 193.057404 3.323 200.040726 0.546 200.061981 10.206 219.060074 0.554 220.04393 0.611 220.068359 13.599 238.078888 1.992 END IONS BEGIN IONS TITLE=CCMSLIB00010133137 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133137 SCANS=3413 70.039909 33.533001 70.043648 0.461 84.055603 0.396 121.044876 0.852 127.035423 6.311 139.035736 2.901 141.014725 0.894 141.051071 5.722 151.035461 3.325 166.046234 0.478 169.046112 59.852001 173.051239 0.605 173.527008 0.393 187.056625 1.052 193.057281 0.442 200.062119 3.132 220.018677 0.757 220.06842 100.0 238.022995 0.466 238.051254 0.32 238.079041 74.800003 289.101227 1.077 307.111847 2.042 END IONS BEGIN IONS TITLE=CCMSLIB00010133138 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133138 SCANS=3414 70.040016 16.353001 127.035881 0.982 139.036362 0.397 141.051163 0.747 151.035446 0.499 169.046249 20.094 173.521454 0.632 173.524139 0.481 187.056381 0.511 220.018661 0.629 220.068436 97.426003 238.022873 0.612 238.079025 100.0 238.122604 0.446 238.136169 0.704 289.10144 4.615 307.111908 23.362 END IONS BEGIN IONS TITLE=CCMSLIB00010133139 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133139 SCANS=3415 43.029144 1.925 55.017895 6.578 55.029148 1.974 70.039932 100.0 70.043625 1.653 75.023033 0.921 77.038605 0.55 82.039917 3.219 83.047813 2.992 84.055542 0.902 91.054192 8.369 100.050507 1.108 101.038666 2.291 109.044647 1.639 115.035736 0.479 119.04911 7.087 121.044785 63.067001 121.052734 0.851 127.035378 74.561996 127.043785 1.041 129.044739 10.82 139.035416 84.736 141.014664 10.125 141.051071 39.215 145.044937 0.677 146.039856 2.36 147.035324 3.123 149.039612 1.399 151.0354 60.0 163.055634 1.668 164.043839 1.507 165.051514 0.511 166.046402 7.515 167.050629 1.167 169.046082 42.514999 172.056046 0.637 173.051147 13.405 173.06813 0.595 173.523392 0.651 176.030975 0.66 177.046066 1.698 178.046921 1.009 193.057404 3.323 200.040726 0.546 200.061951 10.206 219.060074 0.554 220.04393 0.611 220.068329 13.599 238.078888 1.992 END IONS BEGIN IONS TITLE=CCMSLIB00010133140 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133140 SCANS=3416 70.039925 33.533001 70.043648 0.461 84.055603 0.396 121.044876 0.852 127.035416 6.311 139.035736 2.901 141.014725 0.894 141.051086 5.722 151.035477 3.325 166.046234 0.478 169.046112 59.852001 173.051239 0.605 173.527679 0.377 187.056625 1.052 193.057281 0.442 200.062164 3.132 220.018677 0.757 220.068405 100.0 238.022995 0.466 238.079025 74.800003 289.101227 1.077 307.111847 2.042 END IONS BEGIN IONS TITLE=CCMSLIB00010133141 PEPMASS=307.111 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=MCE-DRUG NAME=fluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133141 SCANS=3417 70.040001 16.353001 127.035881 0.982 139.036362 0.397 141.051163 0.747 151.035446 0.499 169.046204 20.094 173.524139 0.481 187.056381 0.511 220.018661 0.629 220.068375 97.426003 238.022873 0.612 238.078964 100.0 238.122604 0.446 238.136169 0.704 289.10141 4.615 307.111847 23.362 END IONS BEGIN IONS TITLE=CCMSLIB00010133142 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133142 SCANS=3418 51.022945 0.973 53.038616 1.481 63.0229 0.684 65.038551 2.639 75.022835 0.589 77.038528 10.819 89.038513 1.682 90.046379 0.666 91.054192 29.704 95.049088 23.929001 102.046349 1.519 103.054184 20.007 104.0494 0.326 105.044678 3.381 105.06987 0.322 106.065063 1.108 109.06472 0.71 115.054192 6.42 116.049431 0.496 116.062027 1.691 117.057259 2.112 117.067421 0.335 117.069847 12.872 118.065117 47.919998 119.072929 0.504 120.080803 6.548 128.049454 1.665 129.05722 0.681 130.059341 0.519 130.065094 100.0 130.067444 1.487 130.070496 0.903 131.072952 23.903 131.075272 0.397 132.080795 3.84 134.096329 0.698 142.065018 0.54 143.072922 4.147 144.080765 36.532001 144.083298 0.439 145.064697 0.6 146.05986 0.495 146.096497 7.458 149.700699 0.349 149.707047 0.686 149.71196 0.421 149.714279 1.403 149.716812 1.973 149.72168 0.768 149.729568 0.462 155.060501 0.432 162.091415 9.312 164.070694 9.621 172.075562 0.84 173.521408 1.202 173.522736 1.073 173.524979 1.162 173.528595 0.984 188.070969 1.015 190.078308 0.656 190.086349 99.422997 235.107925 2.793 351.170227 53.786999 425.207336 15.79 END IONS BEGIN IONS TITLE=CCMSLIB00010133143 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133143 SCANS=3419 91.054199 48.896 115.054634 1.271 117.069862 21.188999 118.065132 78.882004 120.081062 2.852 130.065262 19.271999 131.073029 30.332001 132.080841 6.322 134.096268 1.149 144.080887 32.041 146.096512 12.277 162.091492 15.329 164.070709 15.837 172.075531 1.383 173.520584 1.979 173.524796 1.777 173.528595 1.619 188.070969 1.672 190.086456 100.0 235.108032 4.597 351.170258 88.539001 425.207336 25.992001 END IONS BEGIN IONS TITLE=CCMSLIB00010133144 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133144 SCANS=3420 91.054192 48.896 115.054634 1.271 117.069893 21.188999 118.065132 78.882004 120.081062 2.852 130.065262 19.271999 131.073029 30.332001 132.080841 6.322 134.096268 1.149 144.080887 32.041 146.096512 12.277 162.091492 15.329 164.070724 15.837 172.075531 1.383 173.520981 1.979 188.070969 1.672 190.086533 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133145 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133145 SCANS=3421 91.054459 1.469 117.069763 6.218 118.06514 2.774 146.096481 1.704 164.070663 5.508 173.528595 1.829 190.086334 78.141998 235.108032 5.192 351.170166 100.0 425.206787 3.724 END IONS BEGIN IONS TITLE=CCMSLIB00010133146 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133146 SCANS=3422 173.520081 2.527 173.524796 2.827 190.086441 41.688 351.17038 100.0 425.207428 41.344002 END IONS BEGIN IONS TITLE=CCMSLIB00010133147 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133147 SCANS=3423 91.054283 48.896 115.054634 1.271 117.069984 21.188999 118.065208 78.882004 120.081062 2.852 130.065353 19.271999 131.07312 30.332001 132.080948 6.322 134.096268 1.149 144.080948 32.041 146.096558 12.277 162.091553 15.329 164.070786 15.837 172.075531 1.383 173.520233 1.696 188.070969 1.672 190.086578 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133148 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133148 SCANS=3424 91.054459 1.469 117.069832 6.218 118.06514 2.774 146.096481 1.704 164.070709 5.508 173.528595 1.829 190.08638 78.141998 235.108032 5.192 351.170227 100.0 425.206787 3.724 END IONS BEGIN IONS TITLE=CCMSLIB00010133149 PEPMASS=425.207 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=MCE-DRUG NAME=benazepril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 INCHIAUX=XPCFTKFZXHTYIP-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133149 SCANS=3425 173.520081 2.527 190.086426 41.688 351.170258 100.0 425.207123 41.344002 END IONS BEGIN IONS TITLE=CCMSLIB00010133150 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133150 SCANS=3426 41.038681 0.131 42.033909 6.81 43.029144 3.463 43.041718 0.156 44.013142 1.485 50.015163 0.142 50.518276 0.225 51.022964 3.879 52.018215 9.029 52.030792 1.256 53.00222 0.661 53.013462 2.955 53.026024 0.407 53.038616 0.232 54.033855 4.877 55.017876 6.365 55.054268 0.202 57.069836 0.608 65.038559 3.563 67.029037 1.169 67.054207 0.55 69.044708 3.182 70.028732 0.502 70.052582 0.121 75.022888 0.153 77.038521 2.988 78.046158 0.336 79.029053 1.863 79.054199 0.491 80.013062 18.974001 80.015144 0.164 80.02565 0.147 80.036819 2.188 81.033432 0.309 81.044701 1.924 90.03373 0.118 91.054123 1.392 92.049423 0.845 93.033463 0.914 93.044624 0.133 93.069847 0.276 95.049072 10.112 95.051826 0.144 97.039612 21.875 97.043144 0.205 102.033798 0.315 103.054192 0.155 104.025658 0.207 104.0494 0.366 105.04467 0.57 105.057373 0.128 105.069778 1.388 106.035316 0.212 106.03994 40.73 106.04348 0.383 107.023979 0.505 107.04789 0.466 108.056747 2.01 109.028358 1.512 109.052155 0.648 111.044006 0.471 111.05529 0.404 115.054253 0.275 117.069901 0.282 118.052467 0.201 119.036568 0.128 119.060326 1.754 120.044334 13.622 120.055626 0.49 121.028358 1.182 121.039581 0.243 121.064674 1.04 122.058617 2.903 123.043983 2.131 123.06646 6.679 123.076836 0.254 124.050514 7.289 125.034538 1.497 128.062042 0.154 129.044571 0.135 130.028748 0.386 130.039963 1.231 131.060562 0.291 131.085587 0.335 132.044357 0.882 132.068146 1.04 133.052124 1.307 133.10112 0.205 134.059311 0.922 135.043945 1.643 135.066544 6.061 144.045074 0.31 146.04744 0.318 147.055206 8.41 147.066528 16.709 148.0392 0.17 148.074326 0.154 149.045792 4.48 149.069778 0.68 149.715927 0.682 149.717651 0.458 150.053513 1.367 150.066284 0.641 151.111771 0.844 157.039703 0.204 157.050934 0.211 158.023697 0.269 158.058655 0.131 160.063156 0.199 161.046814 0.121 161.06958 0.422 161.107361 2.559 162.053879 0.521 172.061829 0.189 173.51651 0.228 173.520248 0.486 173.524033 0.546 173.525955 0.445 173.533264 0.355 174.07756 0.546 175.050262 1.271 175.057007 0.131 175.0616 10.7 175.085419 0.632 176.056931 0.491 177.040985 0.708 181.068268 0.177 185.045944 0.325 189.065018 0.667 190.072601 0.548 191.056427 0.286 197.063095 1.02 202.029114 0.263 202.057999 0.278 202.06134 0.733 202.063492 0.573 202.072449 100.0 202.081284 0.421 202.083557 0.653 202.086594 0.239 202.089737 0.126 202.130341 0.192 203.056702 1.665 203.080338 2.157 204.051773 0.641 205.059784 0.651 224.093399 0.5 237.101685 0.291 241.0896 0.593 248.093231 0.26 252.088013 0.517 255.111877 0.719 263.056488 0.645 264.08844 0.459 276.088898 0.575 279.075653 0.364 280.064819 0.16 280.083313 20.488001 281.067291 0.115 283.106781 0.431 292.083832 0.271 293.091431 0.251 294.099182 0.926 296.077026 0.213 310.093689 0.391 311.101807 2.206 312.108948 0.346 324.109711 0.319 355.126801 0.308 508.163483 0.51 552.190979 4.666 END IONS BEGIN IONS TITLE=CCMSLIB00010133151 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133151 SCANS=3427 57.069778 1.168 67.054214 0.473 77.038353 1.023 78.046158 0.645 80.012856 1.659 80.036705 3.193 81.044586 0.743 91.054031 2.675 93.069878 0.531 95.04895 8.738 97.039421 6.666 105.044571 0.667 105.069717 2.616 106.03981 15.463 107.047974 0.896 108.056747 3.863 109.052155 1.245 119.060341 0.607 120.044228 1.44 121.064674 1.998 122.058601 5.578 123.043991 4.094 123.066437 9.2 123.076836 0.489 124.050446 5.115 125.034416 0.484 131.060562 0.559 131.085709 0.644 132.068146 1.998 133.052094 2.512 134.059601 1.771 135.043945 3.157 135.066483 2.196 144.045074 0.595 147.054977 1.938 147.066544 5.137 149.045776 8.608 149.069778 1.306 150.053513 2.628 150.066284 1.232 151.111801 1.623 161.06955 0.727 161.107391 4.918 162.053894 1.002 173.51651 0.438 173.519562 0.935 173.525284 1.024 173.533264 0.683 175.06163 9.246 175.085449 1.214 176.056931 0.943 177.041016 1.36 181.068268 0.34 189.065018 1.281 190.072601 1.052 191.056427 0.549 197.063095 1.961 202.029114 0.506 202.07254 100.0 202.130341 0.368 203.056702 3.199 203.080368 3.885 204.051773 1.232 205.059784 1.25 224.093399 0.77 237.101685 0.559 241.0896 1.14 248.093231 0.5 255.111877 1.381 264.08844 0.883 276.088898 1.105 279.07605 0.646 280.083649 18.853001 283.106781 0.829 292.083832 0.521 293.091431 0.482 294.099182 1.779 296.077026 0.41 310.093689 0.75 311.101807 4.239 312.108673 0.666 324.109711 0.612 355.126801 0.592 508.163483 0.98 552.190979 8.966 END IONS BEGIN IONS TITLE=CCMSLIB00010133152 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133152 SCANS=3428 57.069695 2.245 67.054214 1.077 77.038353 2.328 78.046158 1.468 80.012856 3.777 80.036674 7.268 81.044586 1.691 91.054008 6.09 93.069878 1.209 95.048866 19.893 97.039398 15.175 105.04454 1.519 105.069687 5.957 106.03978 35.202999 107.047974 2.039 108.056709 8.794 109.052101 2.833 119.060341 1.382 120.044228 3.278 121.064514 1.516 122.058586 12.699 123.043976 2.576 123.066399 20.943001 123.076836 1.113 124.050438 11.644 125.034416 1.102 131.060562 1.272 131.085709 1.465 132.068069 4.548 133.052124 5.718 134.059464 4.032 135.043854 5.952 135.066452 5.0 144.045074 1.355 147.054977 4.412 147.066544 11.696 149.045761 19.597 149.069778 2.973 150.053513 5.982 150.066147 1.689 151.11174 2.608 161.06955 1.655 161.107346 8.162 162.053894 2.281 173.52037 1.346 173.533707 1.111 175.0616 21.049 175.085449 2.763 176.056961 2.147 177.041 2.745 189.065247 1.97 190.072647 2.121 191.056427 1.251 202.072586 100.0 203.056778 2.183 203.080368 7.429 205.05983 1.723 224.093399 1.753 237.101974 1.273 255.111938 2.289 264.088593 2.01 276.088654 2.516 279.07605 1.471 280.08374 42.919998 294.099335 3.352 END IONS BEGIN IONS TITLE=CCMSLIB00010133153 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133153 SCANS=3429 173.525284 11.421 173.532928 7.614 202.071869 37.431999 241.089447 6.401 311.101196 19.629999 355.126801 6.606 508.163483 10.931 552.190979 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133154 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133154 SCANS=3430 57.069847 1.168 80.036949 0.392 91.054115 0.904 95.049042 7.608 97.039543 1.049 105.04464 0.348 105.069794 0.943 106.039978 2.471 108.056854 1.594 109.052208 1.194 121.064728 1.998 122.058662 1.74 123.043991 4.094 123.066498 7.298 124.050468 1.316 132.068405 0.509 133.051987 0.588 134.060043 0.568 135.044022 3.157 135.066605 0.367 147.066559 0.671 149.045837 4.083 150.053513 2.229 150.06636 1.232 151.111847 1.623 161.107422 4.918 173.51651 0.438 173.519058 0.935 173.53331 0.45 175.061676 3.187 176.056885 0.667 177.041031 1.36 181.068268 0.34 189.064865 1.281 190.07254 1.052 197.063095 1.961 202.029114 0.506 202.072556 100.0 202.130341 0.368 203.056686 3.199 203.080368 3.885 204.051773 1.232 205.059753 1.25 237.101364 0.49 241.089676 1.14 248.093231 0.5 255.111832 1.381 264.088257 0.63 276.089264 0.823 280.083527 17.365 283.106781 0.829 292.083832 0.521 293.091431 0.482 294.09906 1.779 296.077026 0.41 310.093689 0.75 311.102081 4.239 312.108673 0.666 324.109711 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010133155 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133155 SCANS=3431 57.069683 2.321 77.038353 2.407 80.012924 3.905 80.036697 7.516 81.044601 1.748 91.054077 6.297 93.069878 1.25 95.048912 18.082001 97.039459 15.691 105.04467 1.571 105.069725 6.159 106.039841 36.401001 107.04805 2.108 108.056763 9.093 109.052216 2.93 120.044296 2.578 121.064468 1.567 122.058632 13.132 123.043983 2.663 123.066444 19.155001 124.050499 12.04 131.060562 1.315 131.085526 1.244 132.068176 4.494 133.052185 5.912 134.059616 4.169 135.043854 5.121 135.066483 4.646 144.045074 1.402 147.055038 4.562 147.066666 9.072 149.045837 19.528 149.069839 2.703 150.053619 5.478 151.111542 2.01 161.069763 1.711 161.107422 7.548 162.054153 2.359 173.52037 1.392 175.061676 20.198 175.085999 2.857 176.056992 2.135 177.040924 2.637 189.065567 1.715 190.072739 2.193 202.072678 100.0 203.056793 2.257 203.080505 7.092 205.059814 1.504 224.093246 1.342 255.111725 2.232 264.088837 2.078 276.088318 1.937 279.075806 1.409 280.083862 44.214001 294.099548 2.61 END IONS BEGIN IONS TITLE=CCMSLIB00010133156 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133156 SCANS=3432 173.525284 11.421 202.071869 37.431999 241.08905 6.401 311.101166 19.629999 355.126801 6.606 508.164124 10.931 552.190857 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133157 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133157 SCANS=3433 57.069736 1.129 91.054054 1.075 95.048973 6.848 97.03936 1.095 105.069656 1.053 106.039909 2.848 108.056633 1.42 109.052238 0.833 121.064674 2.006 122.058617 1.586 123.043976 4.075 123.066391 6.005 124.050323 1.34 132.068298 0.606 133.051895 0.699 134.059906 0.647 135.044022 2.599 147.066803 0.797 149.045822 4.273 150.053528 2.649 150.066483 0.807 151.111755 1.421 161.107407 4.375 173.519058 1.111 175.061691 3.547 176.057053 0.75 177.041199 1.567 189.064926 1.508 190.072617 0.893 197.063202 1.552 202.029114 0.602 202.072632 100.0 203.056885 2.733 203.080399 4.515 204.051697 1.079 205.059982 1.413 237.101929 0.582 241.090088 1.123 255.112167 1.642 276.089569 0.898 280.083832 18.000999 283.106903 0.892 293.091125 0.573 294.09967 1.929 310.093506 0.56 311.102417 5.039 312.108307 0.791 324.109222 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010133158 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133158 SCANS=3434 40.763618 0.058 41.038658 0.07 41.267529 0.223 41.771118 0.238 42.033894 0.47 43.017921 0.061 43.041737 0.059 44.049553 0.23 50.015179 0.643 51.023003 0.686 52.030827 0.111 53.038635 0.12 55.017902 0.054 55.054279 0.201 56.049507 1.367 57.057323 2.31 58.065128 0.517 61.007263 0.089 62.015133 0.263 63.022949 1.959 65.038589 0.998 67.054222 0.483 68.049469 0.543 69.069862 0.153 70.065102 0.322 74.015121 2.145 75.022949 1.22 76.030769 1.758 77.038605 1.293 78.046417 1.98 79.054222 0.071 81.06987 0.065 82.065102 0.839 83.072906 0.157 84.080666 0.132 85.007301 0.116 86.015114 0.667 86.059959 1.288 87.022942 2.971 88.030762 0.258 89.038574 1.676 91.054237 0.58 93.069839 0.302 95.049164 1.09 96.080772 0.119 98.015129 3.134 98.096413 2.978 99.022949 1.595 100.030769 0.766 101.038635 0.106 102.046425 3.67 105.044746 0.207 109.007317 0.075 110.015144 1.056 111.022957 2.315 112.0308 0.135 113.038589 1.465 114.046471 0.054 115.054253 8.121 115.05645 0.082 119.049187 0.121 119.999504 0.094 121.007324 0.165 122.015137 1.225 123.022957 0.92 124.0308 0.689 124.111732 0.156 125.038628 0.966 126.046432 6.675 126.04879 0.111 126.091194 0.256 127.054306 0.182 128.062088 6.54 129.044861 0.09 131.999527 0.204 133.007339 0.269 134.015137 0.412 135.022964 0.484 136.030838 0.175 137.038635 1.295 138.046463 0.227 139.054276 6.613 139.057648 0.049 140.062134 0.147 140.10701 6.051 141.069962 4.082 142.122681 6.769 143.04921 0.124 145.064819 0.277 149.038681 0.999 149.710922 0.114 149.713684 0.101 149.716034 0.188 149.718582 0.095 149.721954 0.106 150.039383 0.124 150.046478 16.506001 150.049377 0.187 150.053497 0.095 151.054337 6.526 152.048508 0.1 152.05275 0.114 152.055038 0.407 152.05806 0.14 152.062073 68.246002 152.064819 0.59 152.069016 0.532 152.071762 0.228 152.077835 0.094 155.06041 0.117 161.038666 5.664 162.042358 0.057 162.046494 5.554 163.046677 0.166 163.054291 24.768999 163.062332 0.168 163.064499 0.057 164.054031 0.129 164.062134 17.062 164.070297 0.101 164.072678 0.054 165.050583 0.066 165.05365 0.054 165.057068 0.12 165.059311 0.187 165.062225 0.624 165.069977 98.025002 165.074158 0.091 165.078003 0.726 165.080566 0.285 165.082932 0.117 165.085144 0.126 165.08725 0.092 165.089569 0.053 165.091843 0.063 166.074615 0.06 166.077835 12.025 166.085968 0.062 167.052216 0.284 167.059158 0.236 167.072495 0.147 167.074753 0.23 167.077255 0.646 167.085617 100.0 167.093948 0.748 167.096313 0.257 167.098907 0.148 167.100998 0.076 167.112305 0.3 167.118866 0.364 167.128082 0.147 168.057114 1.289 169.064941 2.513 173.523056 0.151 173.525421 0.116 308.200867 29.219999 308.282928 0.207 END IONS BEGIN IONS TITLE=CCMSLIB00010133159 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133159 SCANS=3435 41.770298 0.254 41.772354 0.234 44.049553 0.281 56.049515 0.336 57.057297 1.117 58.065098 1.123 67.054184 0.493 68.049591 0.334 70.065086 0.699 82.065048 1.227 84.080666 0.286 86.059959 2.795 91.054268 0.291 93.069801 0.54 96.080696 0.257 98.096375 5.03 124.11158 0.339 126.091194 0.556 140.106995 5.18 142.122665 8.941 152.062119 10.223 165.070038 11.983 166.077866 4.349 167.052216 0.617 167.059158 0.512 167.085648 100.0 167.112305 0.651 167.118866 0.79 167.128082 0.319 169.064957 0.486 173.522202 0.328 173.525024 0.253 308.200867 63.403 308.282928 0.449 END IONS BEGIN IONS TITLE=CCMSLIB00010133160 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133160 SCANS=3436 41.770298 0.272 44.049553 0.3 56.049515 0.36 57.057274 1.195 58.065079 1.2 67.054184 0.527 68.049591 0.357 70.065079 0.747 82.065018 1.312 84.080666 0.306 86.059959 2.989 91.054268 0.312 93.069763 0.577 96.080696 0.275 98.096352 5.378 124.110947 0.277 126.091225 0.595 140.106995 3.814 142.122665 9.559 152.062103 10.93 165.070023 12.812 166.077866 4.65 167.0522 0.605 167.059326 0.547 167.085678 100.0 167.112488 0.525 167.118881 0.798 169.064957 0.52 173.522202 0.351 308.201477 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010133161 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133161 SCANS=3437 140.106964 0.527 167.085571 6.218 308.200836 100.0 308.282928 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010133162 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133162 SCANS=3438 41.772354 0.234 57.057343 0.613 58.065155 0.381 70.065109 0.259 82.065117 0.582 86.059967 1.075 93.069855 0.454 98.096397 4.588 124.112068 0.339 126.091156 0.386 140.10701 5.18 142.122681 4.695 152.062119 1.224 165.070145 2.027 166.077911 0.708 167.052216 0.617 167.058945 0.435 167.085617 100.0 167.112167 0.651 167.118835 0.79 167.128082 0.319 173.525024 0.253 308.20108 9.344 END IONS BEGIN IONS TITLE=CCMSLIB00010133163 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133163 SCANS=3439 57.057152 1.437 58.06493 1.31 67.054016 0.496 70.065018 0.409 82.064758 0.909 86.059814 2.557 93.069664 0.677 98.096207 4.959 124.110947 0.399 126.091217 0.459 140.106842 3.914 142.122589 9.985 152.062042 12.9 165.069962 13.391 166.077744 4.733 167.052094 0.649 167.085617 100.0 167.118515 0.736 308.202179 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010133164 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133164 SCANS=3440 140.107101 0.401 167.08551 5.706 308.200653 100.0 308.282715 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010133165 PEPMASS=308.201 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=MCE-DRUG NAME=benztropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20? INCHIAUX=GIJXKZJWITVLHI-YOFSQIOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133165 SCANS=3441 57.05735 0.52 58.065075 0.379 82.065269 0.533 86.059998 1.242 93.070137 0.325 98.096428 4.192 140.107056 5.051 142.122711 4.887 152.062149 1.196 165.070145 2.546 166.077911 0.858 167.052185 0.707 167.059021 0.461 167.085663 100.0 167.118683 0.8 173.525635 0.317 308.201172 11.781 END IONS BEGIN IONS TITLE=CCMSLIB00010133166 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133166 SCANS=3442 40.502151 0.136 40.504292 0.251 41.026085 0.22 41.038662 0.496 42.033886 4.714 43.041729 0.275 44.049564 0.116 44.979408 8.475 46.994995 0.348 48.99073 0.158 50.01516 0.092 51.022972 0.791 52.030796 0.376 53.038616 2.787 54.033875 1.5 54.046459 0.121 55.041641 1.342 55.05423 2.929 57.98719 0.126 58.994972 4.039 59.990276 0.101 62.005928 0.094 62.99942 0.395 65.038513 10.986 65.993362 0.466 66.046349 0.519 66.99675 0.127 67.041634 0.231 67.054291 0.052 68.049446 1.346 68.97934 0.306 69.057243 0.913 69.987183 0.175 70.994942 9.554 70.997253 0.085 72.002716 3.333 73.010399 0.225 78.033813 0.338 79.021042 0.187 79.041641 0.358 80.0494 4.479 81.016792 0.79 81.057304 0.287 82.020187 0.743 82.065094 0.501 84.0028 0.823 84.998085 0.131 85.010612 7.31 85.012955 0.126 86.005875 0.075 86.018356 2.069 93.057335 0.095 94.994965 0.247 96.0028 0.42 96.04438 0.696 97.010612 1.84 98.005852 0.655 98.018463 0.163 99.014015 0.109 99.02623 4.857 100.021477 0.067 106.971542 0.13 112.015549 0.053 112.021523 29.469 112.024849 0.287 112.027267 0.066 112.029472 0.249 113.019852 0.132 113.024666 0.327 113.029282 60.416 113.032913 0.607 113.036674 0.779 113.043442 0.649 113.04747 0.469 113.053154 0.171 126.031654 0.212 126.037163 37.558998 126.039368 0.093 126.041588 0.388 126.045509 0.231 126.058632 0.208 127.04493 0.317 135.003082 0.184 161.981735 0.614 162.013992 100.0 162.045898 0.615 162.055313 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010133167 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133167 SCANS=3443 40.502151 0.136 40.504292 0.251 42.033775 0.995 44.979324 0.571 46.99482 0.155 48.99073 0.158 53.038467 0.26 54.033939 0.112 55.041534 0.794 55.054092 0.922 58.99485 1.521 62.99942 0.395 65.038399 5.36 65.993362 0.466 66.046173 0.131 66.99675 0.127 68.049271 0.177 69.057083 0.283 70.994797 3.747 72.002617 3.333 73.010399 0.225 79.021042 0.187 80.049263 2.506 81.016792 0.79 82.020187 0.743 82.065102 0.12 84.002724 0.169 85.01046 1.194 86.018257 2.069 96.002731 0.171 97.01049 0.607 98.005737 0.655 99.014015 0.109 99.026108 3.478 106.971542 0.13 112.021446 13.505 112.029472 0.249 113.01931 0.132 113.029205 57.587002 113.037148 0.779 113.043442 0.649 113.04747 0.469 113.053154 0.171 126.037125 24.570999 126.046227 0.231 126.058632 0.208 127.04493 0.317 135.003082 0.184 161.981735 0.614 162.013992 100.0 162.045898 0.615 162.055313 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010133168 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133168 SCANS=3444 42.033768 1.965 44.979313 1.127 46.99482 0.305 48.99073 0.312 53.038467 0.512 54.033939 0.222 55.041538 1.568 55.054111 1.821 58.994858 3.001 62.999432 0.78 65.038414 10.58 65.993378 0.919 66.046173 0.258 66.99675 0.251 68.049271 0.35 69.057083 0.559 70.994797 7.397 72.002625 6.579 73.010452 0.445 80.049271 4.946 81.016785 0.466 82.020134 0.524 82.065086 0.237 84.002724 0.334 85.01046 2.356 86.018265 4.084 96.002731 0.338 97.01046 1.198 98.005768 1.294 99.014015 0.215 99.026123 6.865 106.971451 0.209 112.021439 26.657 112.029472 0.492 113.01931 0.261 113.029213 100.0 113.037163 1.472 113.043434 1.106 113.047516 0.772 113.053154 0.337 126.037125 25.407 126.046227 0.455 127.044968 0.442 162.013992 4.171 END IONS BEGIN IONS TITLE=CCMSLIB00010133169 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133169 SCANS=3445 40.502151 0.136 40.504292 0.251 79.021042 0.187 81.016823 0.79 82.02021 0.743 99.026093 0.284 112.022423 0.111 113.029266 5.51 126.037148 7.67 135.003357 0.138 161.981735 0.614 162.013992 100.0 162.045898 0.615 162.055313 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010133170 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133170 SCANS=3446 42.033825 0.229 44.979351 0.428 55.041519 0.261 55.054039 0.504 58.994835 1.301 62.999405 0.62 65.038376 4.793 65.993347 0.586 70.994797 1.099 72.002586 1.858 73.010345 0.357 80.049225 0.895 81.016747 0.737 82.02018 0.644 82.065125 0.181 85.010452 0.636 86.018234 0.984 97.010536 0.614 98.005676 0.549 99.0261 5.891 106.971611 0.226 112.021431 5.162 113.029198 100.0 113.03714 1.353 113.043442 1.128 113.047432 0.814 126.037117 42.667 126.058632 0.362 127.044907 0.55 135.002869 0.319 162.013977 28.834 END IONS BEGIN IONS TITLE=CCMSLIB00010133171 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133171 SCANS=3447 43.017738 1.669 44.464211 1.174 50.015167 1.232 51.02298 34.439999 53.038628 2.952 54.033916 0.997 56.049389 5.031 63.022942 7.586 64.018173 6.037 65.038582 1.508 77.038551 21.598 78.033882 0.767 79.054131 0.833 80.049393 2.462 81.033478 5.305 82.06498 37.599998 90.033821 57.778999 91.054214 1.516 92.049507 1.175 93.044678 0.808 93.05732 0.82 95.049118 35.056 105.033394 87.098999 105.044998 6.204 106.065125 1.746 107.060371 4.868 108.044334 0.879 108.080795 1.113 116.0495 1.76 117.044716 22.379 117.057304 0.944 118.052643 1.277 118.065117 2.763 119.060341 5.458 120.044746 1.723 121.028267 4.229 132.055634 0.934 133.063416 1.306 133.076019 3.314 134.060089 1.217 134.071304 18.349001 134.083496 1.829 135.055389 4.263 144.044617 1.545 144.068375 1.834 145.03978 4.479 145.07608 2.71 147.055161 0.876 147.079254 0.77 149.713135 2.496 149.716049 5.865 149.719147 2.239 161.071106 3.811 162.102707 47.5 163.050308 100.0 163.086517 0.968 163.110489 2.99 164.049637 1.526 166.065308 1.338 167.07312 1.601 169.076202 1.551 170.084106 12.892 173.071304 6.478 173.522079 2.823 173.525085 3.122 173.528656 2.535 173.531784 1.71 174.079163 3.128 181.076263 1.846 183.092468 2.695 186.09166 2.107 192.080887 0.784 193.076202 4.306 194.084015 5.535 195.091736 0.99 199.08667 2.637 201.066238 3.416 207.091873 1.142 208.099823 2.575 209.071289 14.949 209.107544 3.892 210.115112 1.083 211.087097 14.976 213.102859 4.099 221.071136 1.683 222.079437 4.237 223.087051 3.69 225.066559 2.263 225.102707 7.282 225.126831 3.277 235.086945 0.869 236.094681 2.875 237.066559 7.854 237.102722 57.333 238.110489 5.786 239.082123 12.816 239.118317 9.268 254.129257 5.026 256.144897 9.254 265.097656 9.533 269.092773 1.782 280.109009 2.01 280.144501 2.006 282.124573 4.6 289.109985 3.095 296.139862 2.416 298.155182 3.466 318.110809 1.91 319.118988 6.989 339.124329 1.025 342.144348 4.232 343.120575 4.108 357.135101 13.22 383.150848 24.312 398.161438 4.573 400.177032 69.385002 442.187714 81.948997 END IONS BEGIN IONS TITLE=CCMSLIB00010133172 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133172 SCANS=3448 43.017738 1.916 56.04932 5.776 77.038414 2.362 80.049187 2.826 82.064972 43.169998 90.033661 2.186 95.048981 6.814 105.033356 100.0 105.045845 2.475 117.044579 6.436 118.065102 1.902 119.060326 6.267 120.044746 1.978 121.028267 4.856 133.075897 2.621 134.071274 7.021 134.083023 2.1 135.056 1.736 144.044754 1.774 144.068375 2.106 145.039978 3.644 145.07608 3.112 161.071228 2.561 162.102737 21.438 163.050339 80.113998 163.110443 3.178 170.084106 14.802 173.071304 7.438 173.521515 3.152 173.525284 3.584 173.529022 2.911 173.531784 1.964 174.079163 3.591 183.092468 3.095 186.09166 2.419 199.08667 3.027 201.066238 3.922 209.071732 2.146 211.087158 17.194 213.102859 4.706 222.080276 2.669 223.087128 4.236 225.066559 2.598 225.102707 8.361 225.126831 3.762 237.067017 9.017 237.103027 40.290001 238.110687 6.643 239.082123 14.714 239.118393 10.641 254.129257 5.77 256.144897 10.624 265.0979 10.945 269.09314 1.929 280.109009 2.308 280.144501 2.304 282.124573 5.281 289.109985 3.553 296.139862 2.774 298.155182 3.979 318.110809 2.193 319.118988 8.024 342.144348 4.859 343.120575 4.716 357.135101 15.178 383.151245 27.913 398.161438 5.251 400.177155 65.291 442.187714 94.087997 END IONS BEGIN IONS TITLE=CCMSLIB00010133173 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133173 SCANS=3449 43.017738 1.916 56.04932 5.776 77.038414 2.362 80.049187 2.826 82.064888 43.169998 90.033661 2.186 95.048981 6.814 105.03331 100.0 105.045845 2.475 117.044579 6.436 118.065102 1.902 119.060211 6.267 120.044746 1.978 121.028267 4.856 133.075897 2.621 134.071228 7.021 134.083023 2.1 135.056 1.736 144.044754 1.774 144.068375 2.106 145.039978 3.644 145.07608 3.112 161.071228 2.561 162.102783 21.438 163.050369 80.113998 163.110458 3.178 170.084106 14.802 173.071274 7.438 173.529022 2.911 174.079163 3.591 183.092468 3.095 186.09166 2.419 199.08667 3.027 201.06633 3.922 209.071732 2.146 211.087219 17.194 213.102829 4.706 222.080276 2.669 223.087387 4.203 225.066559 2.598 225.102768 6.621 225.126831 3.762 237.067017 9.017 237.103058 40.290001 238.110687 6.643 239.082352 14.18 239.118607 10.641 254.129669 5.77 256.145264 8.697 265.098053 10.945 269.09314 1.929 280.109009 2.308 282.125336 3.254 289.109985 3.553 296.140381 2.774 343.120575 4.716 357.136139 9.297 383.152374 20.902 398.16333 2.348 400.178955 5.59 END IONS BEGIN IONS TITLE=CCMSLIB00010133174 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133174 SCANS=3450 173.521515 3.35 400.17746 12.938 442.187714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133175 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133175 SCANS=3451 82.065086 45.925999 105.033485 50.904999 119.060585 4.175 134.071381 3.287 145.039993 3.067 162.102692 29.0 163.050278 58.453999 163.110413 4.107 170.084061 3.005 173.071381 4.882 173.525284 5.49 173.531784 3.007 201.066101 3.677 211.086746 4.315 213.10289 2.934 223.086884 6.488 225.102661 12.805 237.102753 6.43 239.081894 22.537001 239.117828 6.174 254.128479 4.612 256.144592 16.271999 265.097565 8.747 280.144501 3.528 282.124084 8.089 296.13913 3.033 298.155182 6.095 318.110809 3.359 319.118988 12.289 342.144348 7.443 357.13443 23.247999 383.150391 42.752998 398.160583 8.042 400.176941 100.0 442.187378 4.882 END IONS BEGIN IONS TITLE=CCMSLIB00010133176 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133176 SCANS=3452 43.017727 2.0 56.049259 6.109 77.038391 2.498 80.049011 2.989 82.064865 45.310001 90.033585 2.312 95.049004 6.723 105.033264 100.0 105.045837 2.468 117.044586 6.807 118.065102 2.011 119.060188 6.628 121.028229 5.136 133.075958 2.318 134.071182 7.426 134.082947 2.221 144.068146 2.228 145.039917 3.854 145.075821 3.291 162.102737 20.952 163.050308 83.716003 163.110229 3.361 170.084045 14.819 173.071136 7.867 173.528336 2.549 174.078873 3.647 183.092499 3.273 186.09166 2.559 199.086563 3.202 201.066513 3.592 209.071991 2.27 211.087082 18.186001 213.102844 4.383 222.08075 2.823 223.087601 3.489 225.066498 2.748 225.102814 6.926 225.126526 3.235 237.067139 8.637 237.102997 42.613998 238.110641 6.048 239.08223 13.889 239.118561 11.255 254.1297 6.103 256.145172 8.264 265.097992 9.327 280.109406 2.441 282.125641 2.879 289.110352 3.679 296.139771 2.908 343.120758 4.467 357.136414 9.83 383.152374 20.406 398.163696 1.96 400.178589 5.145 END IONS BEGIN IONS TITLE=CCMSLIB00010133177 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133177 SCANS=3453 173.522263 3.394 400.177277 13.108 442.187714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133178 PEPMASS=442.187 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=MCE-DRUG NAME=AMG 579 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133178 SCANS=3454 82.065109 39.879002 105.033508 50.754002 119.060661 4.19 134.071503 3.079 145.039993 3.079 162.102737 26.440001 163.050323 58.673 163.110611 4.074 170.084061 3.016 173.071609 3.063 173.531784 3.019 201.065887 3.426 211.086365 4.332 223.086716 6.512 225.102768 10.707 237.102905 6.454 239.081955 21.677999 239.117523 6.197 254.12851 3.119 256.144775 16.333 265.09787 8.78 280.144501 3.542 282.124451 8.119 296.13913 3.044 298.15506 6.117 319.118866 12.136 342.144135 6.629 357.134583 23.334999 383.150452 42.912998 398.161285 8.072 400.177063 100.0 442.187805 4.238 END IONS BEGIN IONS TITLE=CCMSLIB00010133179 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133179 SCANS=3455 40.018234 0.313 41.038658 1.5 42.033901 0.576 43.017899 0.094 50.015163 0.436 51.022976 4.594 52.018234 0.137 52.030807 0.186 53.002243 0.104 53.038624 2.144 54.010036 0.179 54.033875 0.366 55.017887 0.22 55.054276 0.11 56.013115 6.665 56.049519 0.393 62.015099 0.385 63.022942 2.262 64.018181 0.733 64.030777 0.262 65.034874 0.06 65.038574 47.601002 65.040733 0.264 65.043564 0.086 66.033829 1.307 66.046394 0.701 67.041649 0.279 67.054214 0.405 68.049454 0.195 77.038559 5.684 78.033813 0.234 78.046394 1.798 79.041618 0.197 79.054214 2.264 80.049461 2.656 81.0336 0.064 81.057335 0.116 82.065109 0.398 83.04924 0.076 88.039284 0.289 89.038582 2.088 90.033852 0.075 90.046425 1.495 91.041679 0.183 91.048035 0.067 91.05085 0.08 91.054222 38.300999 91.056931 0.414 91.059525 0.074 92.049469 22.555 92.052109 0.245 92.061996 0.152 93.057297 1.471 93.069878 2.177 94.065117 0.261 95.049141 8.956 95.085503 0.511 96.044373 0.308 102.046402 0.115 103.054222 0.939 104.049454 0.809 105.044731 1.134 105.057312 1.865 105.069893 0.188 106.065102 3.314 107.049164 0.063 107.072929 0.832 108.080688 0.162 109.052208 0.151 110.060051 3.357 116.049469 0.368 117.044815 0.075 117.054893 0.065 117.057304 5.479 118.052605 0.087 118.065125 23.378 118.067223 0.112 118.069305 0.319 119.060364 1.486 119.07048 0.064 119.072975 6.945 119.07534 0.093 120.068184 0.217 120.075668 0.25 120.080772 60.817001 120.082932 0.819 120.085846 0.538 120.088776 0.183 124.112045 0.165 132.044388 0.207 133.052155 0.106 133.076065 0.275 134.060059 1.631 134.083847 0.642 135.09169 1.564 136.075699 0.256 142.122711 0.072 145.052292 0.249 145.076096 0.219 146.06012 2.41 147.067947 2.201 148.060959 0.085 148.064606 0.165 148.066681 0.255 148.068771 0.546 148.075714 100.0 148.078217 0.839 148.082443 0.89 148.086731 0.09 148.088882 0.111 148.092194 0.067 149.709106 0.063 149.712341 0.119 149.715836 0.376 149.718719 0.114 156.101913 0.271 161.07103 1.231 162.078842 0.195 163.078506 0.072 163.08667 10.162 164.070633 0.277 173.51651 0.133 173.521484 0.199 173.523422 0.218 173.526566 0.223 173.532227 0.15 178.097687 0.431 181.097412 0.164 272.177216 0.151 303.171631 0.735 318.185059 0.192 336.193085 0.153 371.234436 0.926 404.255798 0.794 END IONS BEGIN IONS TITLE=CCMSLIB00010133180 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133180 SCANS=3456 91.054031 2.481 92.049194 1.938 93.069656 2.456 106.06498 13.65 118.06501 25.645 119.060249 2.152 120.08062 17.832001 134.060135 2.227 135.091751 4.795 146.060181 6.861 147.068207 1.267 148.075684 100.0 156.101913 2.634 161.071075 9.636 162.078827 1.629 163.086716 19.598 173.51651 1.298 173.521484 1.933 173.526733 2.165 173.532227 1.456 178.097687 4.196 181.097412 1.595 272.177216 1.472 303.171783 7.15 318.185059 1.864 336.193085 1.493 371.234436 9.01 404.255798 7.726 END IONS BEGIN IONS TITLE=CCMSLIB00010133181 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133181 SCANS=3457 91.054031 2.481 92.049194 1.938 93.069656 2.456 106.06498 13.65 118.064987 25.645 119.060249 2.152 120.08062 17.832001 134.060135 2.227 135.091751 4.795 146.060104 3.119 147.068207 1.267 148.075668 100.0 161.071075 6.174 162.078827 1.629 163.086716 15.887 173.51651 1.298 173.526566 1.314 173.532654 1.202 178.097687 4.196 END IONS BEGIN IONS TITLE=CCMSLIB00010133182 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133182 SCANS=3458 118.065353 1.769 146.060211 7.415 148.075729 100.0 156.101913 2.846 161.071091 10.414 163.086716 21.18 173.531891 1.573 181.097412 1.724 272.177216 1.591 303.172058 7.728 318.185059 2.015 371.235077 4.453 END IONS BEGIN IONS TITLE=CCMSLIB00010133183 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133183 SCANS=3459 148.075623 100.0 163.086685 16.193001 173.521484 7.284 173.526825 8.156 303.171143 10.757 336.193085 5.626 371.234161 33.948002 404.255798 29.108999 END IONS BEGIN IONS TITLE=CCMSLIB00010133184 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133184 SCANS=3460 106.064934 16.075001 118.064995 28.660999 120.080612 19.063999 135.091919 5.669 146.060257 3.603 148.075638 100.0 161.071167 6.537 163.086761 19.719 173.526566 3.573 178.097534 5.535 END IONS BEGIN IONS TITLE=CCMSLIB00010133185 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133185 SCANS=3461 146.060272 7.477 148.075684 100.0 161.071106 10.074 163.086609 20.322001 173.531235 4.02 303.171631 11.904 371.234528 6.079 END IONS BEGIN IONS TITLE=CCMSLIB00010133186 PEPMASS=404.254 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=MCE-DRUG NAME=HDAC-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO INCHI=InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=AFDPFLDWOXXHQM-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133186 SCANS=3462 148.075562 100.0 163.086563 17.076 173.521484 10.474 303.171051 15.468 336.192169 6.913 371.233917 48.816002 404.255615 40.632 END IONS BEGIN IONS TITLE=CCMSLIB00010133187 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133187 SCANS=3463 41.038673 0.586 44.049553 6.755 45.03352 1.289 51.023006 1.117 53.038631 0.953 55.054283 0.273 56.049507 6.445 63.022972 1.01 65.038605 11.031 67.05423 0.382 73.064781 3.822 74.023659 4.778 77.038582 1.115 78.046425 0.368 79.05423 3.825 81.069885 6.815 82.065125 0.725 84.04435 0.243 89.038589 2.027 91.054245 45.821999 91.056976 0.551 95.049133 0.89 102.046371 0.547 102.054955 9.235 107.085564 1.519 115.054268 41.880001 115.056274 0.553 115.058975 0.374 116.062073 2.108 117.069901 100.0 117.072006 0.311 117.074799 0.827 124.112083 17.362 130.086334 36.963001 130.08847 0.331 134.096512 18.778 144.080917 0.46 149.713882 0.611 149.71637 0.902 160.112213 21.497 170.117737 15.981 173.517471 0.438 173.519501 0.647 173.52359 0.694 173.527008 0.625 188.107437 0.359 206.117966 1.012 206.154282 0.347 234.135391 0.295 234.138641 0.286 234.143997 0.326 234.149323 46.200001 431.25528 1.289 END IONS BEGIN IONS TITLE=CCMSLIB00010133188 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133188 SCANS=3464 44.049408 5.265 45.033417 3.069 56.04937 10.555 73.064552 2.777 91.054047 17.386999 102.054771 8.693 117.069695 44.484001 124.111984 6.21 130.086075 15.438 134.096313 7.102 160.111969 7.089 170.117584 13.731 173.517471 1.612 173.519501 2.379 173.527374 2.3 234.149292 100.0 431.25528 4.74 END IONS BEGIN IONS TITLE=CCMSLIB00010133189 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133189 SCANS=3465 44.049408 11.836 45.033417 6.899 56.04937 23.728001 73.064552 6.243 91.054047 39.085999 102.054771 19.542 117.069695 100.0 124.111984 13.961 130.086136 34.706001 134.096375 15.965 160.112061 15.937 170.117691 9.29 173.528229 4.712 234.149933 5.152 END IONS BEGIN IONS TITLE=CCMSLIB00010133190 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133190 SCANS=3466 117.069824 2.253 130.086014 10.982 134.096222 4.219 160.111877 5.961 170.117538 13.731 173.526581 2.3 234.149261 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133191 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133191 SCANS=3467 170.117599 15.242 173.517471 2.584 173.519501 3.813 234.149323 100.0 431.25528 7.598 END IONS BEGIN IONS TITLE=CCMSLIB00010133192 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133192 SCANS=3468 44.049442 14.813 45.033443 11.262 56.049435 30.363001 91.054146 42.236 102.054848 26.948999 117.069839 100.0 124.112106 13.179 130.086273 42.484001 134.096573 22.362 160.112137 23.878 170.11795 11.376 173.528473 8.836 END IONS BEGIN IONS TITLE=CCMSLIB00010133193 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133193 SCANS=3469 130.086044 11.139 134.096268 6.792 160.111984 7.185 170.117584 14.518 173.525986 4.414 234.149307 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133194 PEPMASS=431.254 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=MCE-DRUG NAME=trandolapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 INCHIAUX=VXFJYXUZANRPDJ-WTNASJBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133194 SCANS=3470 170.117752 14.334 173.517471 3.051 234.149384 100.0 431.255676 5.173 END IONS BEGIN IONS TITLE=CCMSLIB00010133195 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133195 SCANS=3471 41.038681 0.802 42.033878 1.702 44.049458 36.132 44.051674 1.008 44.053993 0.383 44.979439 0.176 46.995014 0.246 50.015175 0.268 51.022991 3.752 52.018265 0.119 52.030811 1.977 53.038616 11.422 54.033894 0.265 56.002075 0.124 56.964767 10.411 56.968033 0.192 60.481163 0.57 61.010708 0.1 62.98991 6.291 63.9977 6.888 65.038582 1.835 66.046425 0.529 67.041672 0.448 67.054207 3.381 67.993111 0.768 68.982498 0.988 69.486427 4.771 74.975311 0.676 76.998207 7.828 77.038635 0.142 77.987846 1.388 78.013412 0.084 78.033821 3.118 78.491714 12.444 79.021179 1.902 79.041672 3.765 79.054222 0.23 80.049492 0.138 86.003479 22.416 86.009064 0.359 86.012932 0.338 86.015762 0.222 86.50499 0.599 86.993202 2.637 87.005478 0.218 87.497078 8.375 87.500336 0.059 87.929131 0.089 88.499252 0.137 89.999893 0.091 90.48307 0.81 92.04953 0.362 93.057327 2.615 94.057175 0.211 94.059494 0.233 94.065094 100.0 94.067848 1.212 94.071449 1.375 94.075745 0.903 94.07888 0.697 94.083099 0.298 95.00425 0.064 95.008827 22.105 95.012421 0.177 95.036606 0.292 95.049118 0.501 95.510536 0.218 95.99852 0.542 96.010941 0.172 96.044395 8.769 96.502403 2.946 97.51152 0.386 97.994881 2.075 98.501213 0.121 98.984398 0.237 99.005142 0.364 99.488213 5.857 100.981895 0.091 102.016846 0.069 102.952522 0.13 104.014114 3.145 106.065125 15.973 106.069359 0.126 106.072617 0.166 106.516853 0.793 106.999908 16.033001 107.007118 0.281 107.501289 0.766 107.989555 0.321 108.010323 0.098 108.493484 17.339001 108.500839 0.285 108.994492 0.574 109.987251 0.089 116.005249 35.826 116.013336 0.636 116.024246 0.326 116.506546 1.986 116.994972 0.442 117.00721 0.261 117.498795 27.733 117.518234 0.243 118.000099 1.061 118.500633 0.178 118.507904 0.218 120.001549 1.249 125.010574 10.457 125.511925 0.439 126.50415 0.83 127.513283 1.67 129.00679 1.395 136.518799 0.252 137.107407 20.014 137.120132 0.18 138.49527 0.216 149.714478 0.165 149.719025 0.099 173.525909 0.082 END IONS BEGIN IONS TITLE=CCMSLIB00010133196 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133196 SCANS=3472 42.033806 1.3 44.049458 48.508999 44.051674 1.354 44.053993 0.514 46.994923 0.268 51.022938 0.428 53.038513 3.787 56.964687 13.474 56.968033 0.257 60.481163 0.765 62.989796 3.247 63.997623 9.248 65.038475 0.538 67.054077 1.762 67.993111 1.031 68.982468 1.326 69.48642 6.405 74.975197 0.557 76.998192 10.51 77.987762 1.864 78.033676 1.533 78.491676 16.705999 79.021088 2.066 86.003448 30.094999 86.009064 0.483 86.012932 0.454 86.015762 0.298 86.50499 0.804 86.993034 0.636 87.005478 0.292 87.496971 5.892 90.483063 1.088 93.057198 0.9 94.057175 0.283 94.065018 100.0 94.071404 1.846 94.075745 1.212 94.07888 0.935 94.083099 0.4 95.008736 10.62 95.048988 0.419 96.044296 6.607 97.511475 0.518 97.994881 2.786 98.984398 0.318 99.488205 7.864 104.013985 1.458 106.065071 13.128 106.072617 0.223 106.516808 0.877 106.999908 21.525999 107.007118 0.377 107.501289 1.029 107.989571 0.431 108.493454 23.278999 108.500839 0.383 108.994385 0.771 116.005241 48.098 116.013336 0.853 116.024246 0.438 116.506508 2.667 116.994972 0.594 117.00721 0.35 117.498802 37.233002 117.518234 0.326 118.000015 1.425 118.500633 0.239 118.507904 0.293 120.001549 1.676 125.010582 14.04 125.511925 0.59 126.50415 1.114 127.51329 2.242 129.00679 1.872 136.518799 0.339 137.107407 26.870001 137.120132 0.241 138.49527 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010133197 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133197 SCANS=3473 42.033806 2.681 44.049446 100.0 44.051659 2.791 44.052811 2.149 44.053993 1.06 46.994923 0.552 51.022938 0.881 53.038513 7.806 56.964687 27.775999 56.968033 0.53 60.481163 1.578 62.989796 6.694 63.997623 19.063999 65.038475 1.108 67.054077 3.632 67.99292 2.125 68.982468 2.734 69.48642 13.203 74.975197 1.148 76.998131 21.665001 77.987762 3.842 78.033676 3.16 78.491676 34.439999 79.021088 4.258 86.003433 62.040001 86.009064 0.995 86.012932 0.937 86.015762 0.615 86.50499 1.657 86.993034 1.31 87.005478 0.602 87.496971 12.146 93.057198 1.855 94.064995 91.483002 94.071472 1.609 94.075691 1.02 94.078903 0.957 95.00872 17.929001 95.048988 0.863 96.044296 13.62 97.511475 1.068 106.065025 6.917 108.493439 0.527 END IONS BEGIN IONS TITLE=CCMSLIB00010133198 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133198 SCANS=3474 44.049458 20.1 44.051697 0.596 44.052689 0.359 67.993561 0.435 76.998398 1.424 79.021027 0.284 86.003448 2.991 90.483025 1.111 94.057175 0.289 94.064995 100.0 94.071503 1.886 94.075645 1.166 94.078926 0.896 94.083099 0.409 95.008705 1.142 97.994835 2.846 98.984398 0.324 99.488174 8.033 106.065056 13.41 106.072617 0.228 106.999893 21.988001 107.007118 0.385 107.501289 1.051 107.9897 0.44 108.493416 23.778999 108.500839 0.391 108.994324 0.787 116.005226 49.131001 116.013336 0.872 116.024246 0.447 116.506454 2.724 117.00721 0.357 117.498772 3.711 118.507904 0.299 120.001747 0.465 125.010544 3.483 127.51329 0.74 137.107376 27.447001 138.49527 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010133199 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133199 SCANS=3475 44.049473 25.327 44.051689 0.663 44.052879 0.516 56.964703 0.556 76.998901 0.545 79.021103 0.864 86.003685 1.386 90.483185 0.359 94.065041 100.0 94.071259 1.614 94.075867 1.212 94.078827 0.935 94.083099 0.387 95.008759 10.62 97.995178 0.45 99.488579 0.685 104.013985 1.458 106.065094 12.452 106.516808 0.877 107.000366 0.821 107.98938 0.298 108.493538 11.289 108.994484 0.433 116.00528 26.832001 116.506615 1.473 116.994972 0.594 117.498802 37.233002 117.518234 0.326 118.000015 1.425 118.500633 0.239 120.001495 1.676 125.01059 14.04 125.511925 0.59 126.50415 1.114 127.51329 2.242 129.00679 1.872 136.518799 0.339 137.107468 10.533 137.120132 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010133200 PEPMASS=436.126 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=MCE-DRUG NAME=Danicamtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1 INCHI=InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1 INCHIAUX=NREKKBAMVWQRES-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133200 SCANS=3476 41.038647 0.806 42.033909 45.155998 43.02916 7.292 44.049519 0.457 44.979416 0.677 47.029228 1.61 51.02298 9.137 53.038635 3.668 54.033894 1.212 55.054165 3.749 56.013145 2.753 56.049435 5.73 59.029186 2.137 65.038589 3.381 67.054176 8.293 68.049438 0.597 69.008339 0.752 69.013527 2.154 70.028763 0.575 70.995071 0.542 73.044815 4.578 76.021477 1.129 77.038574 9.894 78.04641 0.509 79.05423 4.004 80.049438 0.823 81.069809 4.776 82.028725 1.594 82.065018 1.897 83.085617 0.548 84.08065 24.094 85.0448 5.899 85.08403 1.299 86.005829 5.709 87.060463 0.705 91.054207 23.607 92.049408 0.558 93.057327 1.534 93.069855 35.804001 93.072449 0.482 94.065071 1.027 95.049141 12.818 95.072914 0.683 99.060463 1.353 105.044731 2.426 106.064743 1.724 108.080711 5.258 109.039589 3.091 110.096397 15.814 111.018883 16.676001 111.060524 0.5 111.08007 1.369 112.043167 6.618 113.016754 4.469 113.076073 8.04 114.071297 24.224001 121.075897 2.968 126.091324 3.696 127.050247 0.677 127.055275 1.556 128.08699 3.83 128.106995 1.725 129.011749 1.644 129.044861 0.45 130.102707 99.050003 130.10498 1.082 130.107208 0.763 130.113266 0.819 131.04158 1.029 132.044312 8.657 136.075714 4.972 140.045471 4.187 147.055374 1.594 149.071045 4.694 149.7146 1.501 149.716568 2.007 154.086349 4.394 156.082001 25.354 157.006744 10.996 159.00235 6.632 164.118454 10.723 172.096649 0.977 173.521744 1.402 173.526031 1.244 173.528976 1.188 175.017776 1.135 177.013229 7.002 179.008743 100.0 187.086792 6.453 197.019531 3.143 220.108627 1.745 223.029114 1.939 232.145157 17.865 233.14798 3.329 236.102386 1.049 238.119232 1.313 240.114777 46.797001 258.124329 7.653 259.127258 1.702 292.214142 4.278 293.216766 0.879 326.115448 3.216 436.127594 6.086 END IONS BEGIN IONS TITLE=CCMSLIB00010133201 PEPMASS=436.126 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=MCE-DRUG NAME=Danicamtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1 INCHI=InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1 INCHIAUX=NREKKBAMVWQRES-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133201 SCANS=3477 42.033749 8.814 55.054047 6.391 56.049351 9.766 67.053947 6.095 76.021408 1.924 81.069427 2.144 82.064987 3.233 84.080643 41.066002 85.08403 2.214 86.005554 3.242 91.053932 11.299 93.069664 27.596001 94.064957 1.75 95.048935 4.958 106.064743 2.938 108.080582 6.42 109.0392 1.907 110.096306 26.954 111.018829 26.792 111.08007 2.333 113.016586 7.461 113.075859 6.158 114.071182 41.287998 121.075897 5.058 126.091324 6.299 128.08699 3.437 128.106995 2.939 130.102707 78.088997 130.113266 1.396 132.044312 14.755 136.075607 4.505 140.045456 7.136 147.055374 2.716 149.071045 8.001 154.086349 7.49 156.081985 25.945 157.006744 18.742001 159.002213 2.404 164.118454 18.277 172.096649 1.664 173.520966 2.017 173.528976 2.025 175.017776 1.934 177.013229 11.934 179.00882 100.0 187.086792 10.998 197.019531 5.357 220.108627 2.974 223.029114 3.305 232.145157 30.450001 233.14798 5.674 236.102386 1.788 238.119232 2.238 240.114899 79.761002 258.124329 13.044 259.127258 2.901 292.214142 7.291 293.216766 1.498 326.115448 5.481 436.127594 10.372 END IONS BEGIN IONS TITLE=CCMSLIB00010133202 PEPMASS=436.126 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=MCE-DRUG NAME=Danicamtiv (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1 INCHI=InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1 INCHIAUX=NREKKBAMVWQRES-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133202 SCANS=3478 42.033749 13.14 55.054047 9.528 56.049297 14.56 67.053947 9.086 76.021408 2.868 81.069427 3.196 82.064857 4.82 84.080513 61.224998 85.08403 3.301 86.005554 4.833 91.053932 16.846001 93.069641 41.143002 94.064957 2.609 95.048935 7.392 106.064743 4.38 108.080582 9.571 109.0392 2.844 110.096207 40.186001 111.0187 39.944 111.08007 3.478 113.016586 11.124 113.075859 9.181 114.071152 61.556 121.075897 7.542 128.086853 5.125 130.102524 48.583 132.044312 21.997999 136.075607 6.717 140.044998 3.111 147.055099 4.049 149.070923 11.929 156.081863 34.001999 157.006561 22.388 159.002213 3.584 164.118393 24.136 179.008728 100.0 187.086746 16.396999 END IONS BEGIN IONS TITLE=CCMSLIB00010133203 PEPMASS=436.126 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=MCE-DRUG NAME=Danicamtiv (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1 INCHI=InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1 INCHIAUX=NREKKBAMVWQRES-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133203 SCANS=3479 56.049641 1.749 82.065201 2.097 84.080849 26.15 93.070038 1.701 110.096512 13.076 111.019043 16.582001 114.071411 6.135 126.091385 5.776 128.087158 2.594 128.107056 2.757 130.102798 78.088997 140.045593 7.136 147.05574 2.031 149.071228 7.571 154.086411 7.49 156.082092 25.945 157.006851 18.742001 164.118546 18.277 173.528976 2.025 175.017776 1.934 177.013199 11.934 179.008881 100.0 187.087021 2.163 197.019501 5.357 220.108154 2.974 223.029144 3.305 232.145065 14.585 233.14769 2.07 240.114807 68.711998 258.124115 13.044 259.127319 2.901 292.213776 6.431 326.115051 3.778 END IONS BEGIN IONS TITLE=CCMSLIB00010133204 PEPMASS=436.126 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=MCE-DRUG NAME=Danicamtiv (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1 INCHI=InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1 INCHIAUX=NREKKBAMVWQRES-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133204 SCANS=3480 82.06498 2.83 84.080627 14.581 110.096283 2.566 111.018776 3.653 126.09127 7.898 128.106949 3.685 130.102661 26.822001 130.113266 1.75 140.04541 2.918 149.070923 3.088 154.086258 6.97 156.082047 5.399 157.006866 7.681 164.118256 4.787 172.096649 2.087 173.520966 2.529 177.01329 8.273 179.008804 99.560997 197.019577 5.337 220.109131 3.443 223.029068 3.466 232.145203 38.175999 233.148087 7.113 236.102386 2.242 238.119232 2.805 240.11499 100.0 258.124542 14.758 259.127136 1.92 292.214447 9.141 293.216766 1.879 326.115723 6.872 436.127594 13.004 END IONS BEGIN IONS TITLE=CCMSLIB00010133205 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133205 SCANS=3481 42.033905 2.251 43.041721 1.394 44.049553 8.76 52.018272 0.221 56.049511 2.051 57.057365 0.19 58.06514 25.818001 65.020767 0.229 70.065109 3.501 72.08078 0.347 83.060371 0.188 84.06823 0.361 84.080757 0.194 91.054314 0.164 99.091614 4.645 101.107224 57.179001 101.110901 0.495 101.114624 0.425 101.119011 0.517 115.054276 0.707 127.054253 0.308 128.06218 0.12 139.054352 0.906 140.049637 0.606 140.062134 0.359 145.064835 0.691 149.702515 0.162 149.70578 0.215 149.710144 0.269 149.713699 0.351 149.716187 1.138 149.718475 0.185 149.72197 0.299 149.724289 0.269 149.728317 0.218 150.046509 0.967 151.054337 10.538 152.04953 0.487 152.062134 3.931 153.057373 0.503 153.070007 0.761 154.065247 0.649 155.060379 0.439 163.054428 1.091 164.049622 0.902 164.06221 0.597 165.044739 0.221 165.057495 0.349 166.065399 0.449 167.073196 1.214 169.064972 17.916 170.060211 1.386 173.516617 0.41 173.523453 0.64 173.525864 0.546 173.532074 0.386 174.046646 1.497 175.041809 0.633 175.054489 0.632 176.049881 0.368 176.062286 22.687 176.071381 0.179 177.057556 11.918 177.070114 10.223 178.052917 0.277 178.065338 23.483999 178.077774 0.264 179.060623 5.841 179.073029 0.159 180.055939 0.308 186.034103 0.537 187.041855 0.726 188.049698 5.435 189.044891 0.348 189.05751 1.164 190.052719 0.214 190.065369 1.151 191.060516 0.189 191.073074 0.465 192.06839 0.244 193.064651 0.557 194.060257 1.293 195.055557 0.138 195.080582 0.403 196.076004 0.382 201.057571 0.901 202.05275 0.34 202.065414 3.786 203.060669 4.411 203.073212 18.32 204.055862 0.537 204.068481 4.208 204.081085 17.283001 204.092392 0.125 205.076324 15.727 206.07164 3.662 206.083893 0.242 208.076096 0.13 213.045013 0.843 214.052872 1.545 215.060745 7.105 216.06868 2.071 217.063736 0.653 220.076096 1.559 221.071457 0.169 230.071686 6.354 231.079468 22.943001 232.063492 0.533 232.087311 7.234 233.07132 0.486 250.097855 2.791 260.057648 0.579 260.061401 0.255 260.065735 0.809 260.069427 0.593 260.082123 100.0 260.094788 0.319 260.098602 0.305 260.146179 0.293 433.128174 1.488 533.228394 2.53 END IONS BEGIN IONS TITLE=CCMSLIB00010133206 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133206 SCANS=3482 56.049522 0.634 58.064953 3.506 70.064941 1.063 99.091377 4.66 101.10701 60.219002 101.114624 0.877 101.119011 1.067 173.516617 0.846 173.523071 1.321 173.532074 0.797 176.062286 1.943 177.070099 3.639 178.065216 3.703 203.073105 3.416 204.081116 11.084 205.076263 8.944 206.071686 1.081 215.060883 1.7 216.068893 0.665 231.079575 7.759 232.087433 13.066 250.0979 4.448 260.057648 1.195 260.082275 100.0 260.146179 0.606 433.128387 3.071 533.228394 5.222 END IONS BEGIN IONS TITLE=CCMSLIB00010133207 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133207 SCANS=3483 56.049522 0.79 58.064953 4.368 70.064941 1.325 99.091469 2.894 101.107101 23.242001 173.522614 1.646 173.532227 0.994 176.062286 2.421 177.070099 4.534 178.065216 4.614 203.073105 4.256 204.081116 13.81 205.076263 11.143 206.071686 1.347 215.060883 2.118 216.068893 0.829 231.079575 9.668 232.087433 16.280001 250.0979 5.541 260.057648 1.489 260.082397 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133208 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133208 SCANS=3484 58.064953 0.947 99.091347 4.66 101.106995 60.219002 101.114532 0.877 101.119049 1.067 173.517334 0.846 173.53186 0.568 260.082184 100.0 260.146179 0.606 433.128967 1.773 END IONS BEGIN IONS TITLE=CCMSLIB00010133209 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133209 SCANS=3485 99.091362 6.496 101.106987 100.0 101.114761 1.152 101.118965 1.703 173.515823 1.554 173.523636 2.221 260.082214 43.410999 433.128052 6.246 533.228394 10.621 END IONS BEGIN IONS TITLE=CCMSLIB00010133210 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133210 SCANS=3486 56.049522 0.79 58.065002 4.368 70.064941 1.325 99.091545 2.894 101.107162 23.242001 173.532227 0.994 176.062332 2.421 177.070175 4.534 178.065414 4.614 203.073181 4.256 204.081238 13.81 205.076416 11.143 206.071686 1.347 215.060883 2.118 216.068893 0.829 231.079819 9.668 232.087585 16.280001 250.098022 5.541 260.057648 1.489 260.08255 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133211 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133211 SCANS=3487 58.064953 0.947 99.09137 4.66 101.10701 60.219002 101.114532 0.877 101.119049 1.067 173.53186 0.568 260.082245 100.0 260.146179 0.606 433.129791 1.773 END IONS BEGIN IONS TITLE=CCMSLIB00010133212 PEPMASS=533.227 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=MCE-DRUG NAME=GZD824 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#Cc2cc3c(nc2)[nH]nc3)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133212 SCANS=3488 99.091377 6.496 101.106995 100.0 101.114761 1.152 101.118965 1.703 173.523636 2.221 260.082245 43.410999 433.128723 6.246 533.228394 10.621 END IONS BEGIN IONS TITLE=CCMSLIB00010133218 PEPMASS=169.097 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=MCE-DRUG NAME=pyridoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133218 SCANS=3494 41.026085 0.373 41.038689 0.469 42.033897 1.812 43.017887 0.924 43.041756 0.085 44.049561 0.135 44.979309 0.596 45.98711 0.369 46.994953 1.478 48.990738 0.256 50.015167 0.443 51.022976 13.237 52.018265 0.127 53.002216 0.61 53.038624 7.537 54.033871 0.99 55.017902 0.238 55.054237 1.054 56.049538 0.356 57.033531 0.098 59.930183 0.552 61.010586 1.023 61.927746 0.576 62.015152 0.089 62.018368 0.469 62.989803 3.982 63.006516 0.192 63.022942 0.942 63.997738 0.177 64.014236 0.166 64.030762 0.303 64.98558 0.564 65.038582 12.023 66.033836 0.294 66.046394 3.19 67.041649 4.453 67.05423 0.84 68.0131 0.105 68.049461 0.502 69.033524 0.077 69.069901 0.194 69.998978 0.375 70.028824 0.08 70.499451 0.279 70.997696 0.313 72.937119 0.506 77.008499 0.177 77.038574 27.129 77.040726 0.435 78.013382 1.337 78.033829 2.354 78.046417 0.294 78.515121 0.342 79.0131 0.412 79.02108 1.322 79.041679 0.253 79.054207 17.129 79.056335 0.314 80.009033 0.414 80.049477 16.073 80.051666 0.298 81.0168 0.262 81.033478 0.348 81.057289 7.99 82.065125 1.935 83.049263 0.119 84.482346 0.207 87.906456 0.109 89.038597 0.412 90.947906 0.185 90.995445 0.484 91.004753 0.194 91.041656 2.237 91.054207 0.239 91.499359 0.374 91.985023 0.297 91.993889 0.556 91.999863 0.46 92.049454 0.714 92.488861 1.558 92.493813 0.106 92.497871 0.64 92.983498 0.216 92.989197 0.775 92.993217 0.612 92.997704 0.104 93.05732 0.895 93.487457 1.887 93.493469 0.799 93.987404 0.256 93.991333 1.473 94.065147 7.501 94.491295 0.21 95.049141 26.061001 95.052406 0.159 95.072922 0.916 96.04438 2.051 96.080795 6.714 97.064835 0.286 99.011101 0.952 99.51181 0.906 100.000702 4.516 100.009666 1.517 100.501137 0.5 100.504257 4.711 100.509483 0.171 100.511642 0.115 100.999123 5.958 101.005234 4.641 101.4991 0.746 101.50309 9.772 101.506721 0.149 101.998055 1.057 102.003174 1.6 102.005798 0.172 102.492355 0.111 102.498596 1.259 102.93013 0.088 102.969749 0.186 102.996597 2.0 103.496498 0.116 104.049492 0.47 104.967072 0.205 105.044739 3.927 105.057365 0.495 106.060371 0.184 106.06514 58.832001 106.068329 0.636 106.071365 0.212 107.049118 0.278 107.072975 1.034 108.016357 10.252 108.044441 1.125 108.516953 10.506 109.005898 0.209 109.01487 16.374001 109.018593 0.188 109.052231 0.378 109.509605 0.467 109.515015 2.103 109.516808 0.78 110.010262 0.441 110.060036 0.212 110.489754 0.08 110.508331 0.721 111.008369 0.156 113.011314 0.217 116.049538 0.133 117.057381 0.113 117.522415 0.18 118.020134 0.331 118.052589 1.285 118.065269 0.119 118.520004 0.084 119.524368 0.276 120.024986 0.319 120.52285 0.556 120.98024 0.547 121.501099 0.53 121.981277 0.244 122.001831 0.821 122.060112 1.577 122.499702 1.257 122.977356 0.384 122.999557 0.088 123.067917 2.382 123.091766 0.745 124.07576 12.207 124.077988 0.141 124.081093 0.096 126.055054 0.194 126.987946 0.32 129.012756 0.6 129.513626 1.357 130.011398 2.671 130.506439 2.951 131.007065 6.469 131.06041 0.306 131.504852 11.138 132.005157 1.51 132.068283 0.294 133.052078 0.085 133.076111 0.524 134.048508 0.169 134.053268 0.364 134.060074 86.094002 134.062485 0.875 134.066086 0.674 134.069855 0.316 134.9561 0.203 135.055267 0.084 135.06778 0.105 135.927841 0.1 136.952484 0.18 137.047333 0.738 138.018127 3.148 138.518906 8.018 139.003708 0.158 139.016647 13.27 139.517365 1.959 143.012619 0.214 145.986359 0.283 147.984482 0.193 147.99942 0.085 149.07106 0.089 149.715347 0.226 149.717499 0.146 150.055115 0.462 150.951096 0.301 151.058533 0.212 151.071533 0.102 151.076599 0.247 151.079422 0.827 151.086716 100.0 151.093185 0.739 151.100067 0.111 151.115387 0.237 151.999023 0.373 152.041992 0.319 152.061279 0.15 152.064972 0.286 152.070694 48.450001 152.077988 0.397 152.093231 0.252 152.099747 0.417 153.000061 0.182 153.996277 0.281 155.955002 0.268 156.989532 0.428 157.952118 0.408 169.080643 0.168 169.097458 6.984 173.524063 0.127 174.954636 0.179 178.946274 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010133219 PEPMASS=169.097 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=MCE-DRUG NAME=pyridoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133219 SCANS=3495 42.03376 1.147 43.017788 1.26 44.979263 1.231 45.98711 0.763 46.994926 3.05 48.990738 0.528 51.022884 0.805 53.002087 0.438 53.038479 3.004 54.033745 0.499 55.054085 1.301 59.930149 1.14 61.010521 2.112 61.927692 1.19 62.018318 0.967 62.989765 8.219 63.006516 0.396 63.997738 0.365 64.014236 0.342 64.985535 1.164 65.038437 5.475 66.046211 1.012 67.041466 1.355 67.054123 0.588 68.04937 0.553 69.99894 0.775 70.499451 0.576 70.997559 0.647 72.936981 0.437 77.008499 0.366 77.038422 3.767 78.013382 2.761 78.033592 0.53 78.515121 0.707 79.0131 0.85 79.021057 2.729 79.054039 16.874001 80.009033 0.854 80.049301 5.301 81.0168 0.541 81.033371 0.417 81.057144 6.531 82.064934 1.274 84.482346 0.427 90.947906 0.382 90.995445 1.0 91.004753 0.4 91.041504 0.998 91.499344 0.773 91.985023 0.612 91.993889 1.148 91.999901 0.95 92.049088 0.513 92.488838 3.215 92.497795 1.322 92.983315 0.445 92.989098 1.6 92.993256 1.263 93.057228 0.482 93.487381 3.894 93.493515 1.648 93.991257 3.041 94.064949 3.66 95.048981 17.631001 95.072746 1.027 96.044197 1.859 96.080666 3.762 97.064827 0.59 99.011093 1.966 99.51181 1.87 100.000694 9.32 100.009636 3.13 100.504112 9.723 100.999069 12.296 101.005341 9.578 101.503021 20.169001 101.998016 2.181 102.004044 0.673 102.498589 2.598 102.969749 0.383 102.996559 4.128 104.966934 0.424 105.044594 2.953 106.064995 29.591 106.072327 0.437 107.072845 0.523 108.016335 21.16 108.04438 0.451 108.516998 21.684 109.005898 0.432 109.014839 33.796001 109.052078 0.513 109.509529 0.964 109.515388 3.091 110.010216 0.909 110.508331 1.488 113.011314 0.448 117.522415 0.372 118.020134 0.684 118.052475 0.889 119.524368 0.57 120.024986 0.658 120.52285 1.149 120.98024 1.129 121.501099 1.095 121.981277 0.504 122.001831 1.695 122.060097 0.785 122.499702 2.594 122.977356 0.793 123.06781 2.096 124.075653 6.184 126.987946 0.66 129.012756 1.238 129.513626 2.801 130.011398 5.514 130.506439 6.091 131.00708 13.352 131.504868 22.988001 132.005371 3.117 134.048508 0.349 134.060028 46.571999 134.069412 0.652 134.9561 0.419 136.952484 0.372 137.047485 0.674 138.018127 6.497 138.518906 16.549 139.003708 0.326 139.016663 27.388 139.517426 4.043 143.012619 0.442 145.986359 0.584 147.984482 0.399 150.950989 0.621 151.058441 0.438 151.086685 65.612999 151.115387 0.49 151.999023 0.769 152.041992 0.658 152.070648 100.0 152.093231 0.519 152.099747 0.86 153.000061 0.375 153.996277 0.58 155.955048 0.553 156.989532 0.883 157.952103 0.843 169.080643 0.346 169.097458 14.414 174.954636 0.37 178.946274 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010133220 PEPMASS=169.097 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=MCE-DRUG NAME=pyridoxamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133220 SCANS=3496 42.03376 2.462 43.017788 2.705 44.979263 2.642 45.98711 1.637 46.994926 6.548 48.990738 1.133 51.022884 1.728 53.002087 0.941 53.038479 6.45 54.033745 1.072 55.054085 2.794 59.930149 2.447 61.010517 4.536 61.927692 2.555 62.018349 2.077 62.989769 17.646999 63.006516 0.85 63.997738 0.784 64.014236 0.735 64.985603 2.499 65.038437 11.757 66.046211 2.172 67.041466 2.91 67.054123 1.262 68.04937 1.187 69.99894 1.664 70.499451 1.237 70.997559 1.388 72.936981 0.938 77.008499 0.785 77.038422 8.088 78.014015 3.377 78.033592 1.137 78.515121 1.517 79.0131 1.825 79.021111 3.347 79.054039 36.233002 80.049301 11.383 81.016846 0.787 81.033371 0.895 81.057144 14.024 82.064934 2.736 84.482346 0.918 90.947906 0.819 90.995445 2.146 91.041504 2.143 91.499344 1.659 91.985023 1.315 91.993889 2.465 91.999863 2.04 92.049088 1.102 92.488838 6.903 92.497795 2.838 92.983315 0.956 92.989098 3.435 92.993256 2.711 93.057228 1.035 93.487381 8.362 93.493515 3.539 93.991257 6.53 94.064949 7.859 95.048981 37.856998 95.072746 2.205 96.044197 3.992 96.080635 8.077 97.064827 1.267 100.000694 20.011999 100.504028 20.878 100.999069 26.403 101.005363 20.566 101.503014 43.306999 101.998016 4.683 102.004044 1.444 102.498589 5.579 102.969749 0.823 102.996559 8.864 104.966934 0.91 105.044594 6.341 106.064987 63.537998 106.072327 0.938 107.072845 1.122 108.016281 2.059 108.04438 0.968 108.517288 1.589 109.005898 0.927 109.014885 2.766 109.052078 1.102 109.509529 2.07 110.010216 1.952 110.508331 3.196 113.011314 0.961 118.052475 1.909 120.98024 2.424 121.981277 1.083 122.060097 1.685 122.977356 1.702 123.06781 4.501 124.075661 13.279 134.060013 100.0 134.069412 1.401 137.047485 1.447 151.086487 1.095 151.999023 1.652 152.070663 2.234 153.000061 0.806 153.996277 1.245 END IONS BEGIN IONS TITLE=CCMSLIB00010133221 PEPMASS=169.097 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=MCE-DRUG NAME=pyridoxamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133221 SCANS=3497 61.010593 0.97 62.989773 1.067 64.985374 0.449 78.013214 2.761 79.021042 2.199 80.009102 0.854 81.016792 0.516 91.004601 0.382 96.08091 0.374 99.011124 1.454 99.511871 1.064 100.009689 1.998 100.504478 0.562 101.005257 0.338 101.503098 0.935 106.064964 4.06 108.016312 10.599 108.517021 12.114 109.014801 17.988001 109.515495 1.421 118.019806 0.437 120.522652 0.525 121.501099 1.095 122.001831 1.695 122.499664 2.594 124.075562 1.565 126.9879 0.66 129.012756 1.238 129.513626 2.801 130.011383 5.514 130.506393 6.091 131.007019 13.352 131.504822 22.988001 132.005463 3.117 134.048508 0.349 134.060013 6.354 134.955673 0.321 138.018112 6.497 138.51889 16.549 139.003708 0.326 139.016647 27.388 139.51741 4.043 143.012848 0.442 145.986359 0.584 147.984482 0.399 150.951202 0.384 151.086624 65.612999 151.115387 0.49 152.041931 0.533 152.070587 100.0 152.092667 0.519 152.099731 0.86 156.989532 0.883 169.080643 0.346 169.097397 14.414 174.954636 0.37 178.946274 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010133222 PEPMASS=169.097 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=MCE-DRUG NAME=pyridoxamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133222 SCANS=3498 61.01046 1.045 62.018265 0.596 62.989735 1.387 64.985512 0.459 78.013191 2.707 79.021042 2.754 80.008949 0.77 81.016777 0.546 91.004898 0.404 92.0 0.375 96.080688 0.731 99.01107 1.984 99.511772 1.887 100.009605 3.159 100.504486 1.704 101.005211 1.857 101.503059 2.743 106.065018 10.281 108.01635 21.353001 108.516975 21.882 109.014862 34.103001 109.515343 3.119 117.522415 0.375 118.02034 0.69 119.524368 0.575 120.024986 0.664 120.522942 1.159 121.501091 0.686 122.001839 1.296 122.060097 0.562 122.499756 2.183 124.075668 3.69 126.987999 0.515 129.513626 0.849 130.011429 2.095 130.506485 5.541 131.007141 11.654 131.504913 21.24 132.005249 2.277 134.060089 16.341999 134.956421 0.422 136.952484 0.376 138.018188 2.772 138.518967 5.477 139.016693 8.914 139.517441 1.557 143.01236 0.402 150.950851 0.627 151.058441 0.442 151.086746 59.037998 152.042038 0.664 152.070709 100.0 152.093796 0.51 152.099762 0.662 155.955048 0.558 157.952103 0.85 169.097626 4.889 END IONS BEGIN IONS TITLE=CCMSLIB00010133223 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133223 SCANS=3499 41.038658 0.358 43.02914 0.932 45.987331 0.425 46.995087 0.763 51.02298 0.774 52.018173 0.478 56.04953 0.557 61.010624 2.233 62.015125 0.362 62.018417 3.699 63.022926 1.525 64.018188 4.712 65.025955 0.403 65.038567 10.692 66.033821 13.169 67.02903 0.218 67.041687 0.26 75.022911 0.626 76.018173 0.26 77.038559 0.301 78.033813 2.099 79.021202 0.6 79.041641 1.778 80.049431 1.866 81.044624 0.267 82.02874 0.899 84.044411 0.338 84.959724 1.908 88.030746 1.257 89.038567 9.312 90.033867 0.612 90.046402 0.703 91.029068 7.445 91.041679 0.333 91.054245 1.085 92.049454 12.172 93.044724 1.79 93.057297 9.888 94.028725 0.598 95.049171 0.438 96.044388 1.721 99.022942 0.269 100.018227 0.38 101.038597 0.333 102.033783 0.323 102.970085 0.452 103.041687 0.266 104.049477 0.437 105.044708 0.264 106.028687 0.421 106.03997 0.426 110.060158 0.621 114.033821 1.696 115.041649 2.679 116.049484 11.718 117.044708 0.663 117.057297 4.853 118.039948 1.581 118.052567 0.774 118.065147 2.471 119.049149 0.699 119.060463 0.261 120.044403 0.282 120.055481 0.563 121.039635 21.283001 121.041908 0.376 126.033821 0.91 126.042442 0.939 127.041718 0.347 128.0495 2.287 129.044739 1.318 129.057343 0.802 130.040009 0.451 130.052582 0.675 130.06514 0.905 131.060379 0.309 132.044357 0.205 132.068176 0.651 134.060074 9.36 135.055267 0.492 136.050613 1.181 139.050232 7.807 141.044739 1.007 142.040039 0.245 142.052582 6.556 143.056946 0.218 143.060425 22.368 144.044403 1.288 144.055664 0.4 144.068207 0.423 145.050949 1.916 145.07608 1.873 146.034943 4.045 146.060074 0.293 147.018906 1.278 147.055313 0.277 149.716019 1.026 149.717743 0.58 150.05368 1.558 153.044785 4.97 154.040009 1.468 154.052551 0.236 155.06041 7.082 156.055496 0.26 156.068283 2.185 157.063614 0.636 159.055283 0.632 161.071014 1.024 163.050491 0.299 163.061523 55.023998 163.069687 0.378 163.959305 1.56 164.045563 9.353 165.0298 1.495 167.047943 0.378 168.055786 3.618 169.063614 6.277 170.062683 0.355 170.071426 62.672001 170.079819 0.404 170.975983 0.722 171.055573 0.713 171.079254 0.595 172.087112 2.017 173.522003 0.223 173.524323 0.455 173.526627 0.245 179.954376 2.357 180.055832 6.953 181.03978 0.37 181.063629 0.674 181.969955 0.447 181.987595 0.623 182.071518 0.734 183.055298 0.25 184.051147 0.496 186.066406 0.846 195.066711 8.121 196.05072 0.332 196.07457 10.805 197.058609 0.607 197.082367 17.896999 198.066376 7.582 199.050537 1.146 199.098038 3.904 200.082123 0.831 201.06636 0.569 208.05098 0.282 216.077209 2.865 218.092758 3.186 224.069595 1.142 225.064423 0.433 225.077408 59.428001 225.090469 0.317 226.061356 4.727 242.103928 100.0 243.088028 17.219 END IONS BEGIN IONS TITLE=CCMSLIB00010133224 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133224 SCANS=3500 45.987331 0.425 46.995094 0.763 61.010612 2.233 62.01841 3.699 65.038574 2.071 79.021202 0.6 80.049423 1.866 84.95974 1.908 92.049446 7.383 93.057297 2.577 96.044403 0.891 102.970085 0.452 110.060211 0.621 116.049644 0.708 117.057228 2.291 118.065186 2.041 120.055344 0.563 121.039719 3.113 126.042442 0.939 128.049606 1.129 130.065079 0.708 132.068222 0.651 134.060242 1.016 139.050278 5.017 142.052536 0.484 143.060486 8.715 144.044403 0.97 145.051056 0.488 145.07608 1.873 146.03508 0.901 150.05368 1.558 153.045029 1.639 155.060425 7.082 156.068314 2.185 157.06369 0.636 163.061493 18.809999 163.959274 1.56 164.045578 6.909 165.030121 0.979 168.055786 0.505 169.06366 2.83 170.071472 26.475 170.975983 0.722 171.055832 0.556 172.087173 2.017 179.954376 2.357 180.055893 6.795 181.063614 0.6 181.969955 0.447 181.987595 0.623 182.071548 0.734 184.051147 0.496 195.066788 2.53 196.074692 5.183 197.082382 7.02 198.066345 2.549 199.050797 0.629 199.098022 3.904 200.082123 0.831 201.06636 0.569 216.077271 2.865 218.092758 3.186 225.077454 22.903 226.061005 0.591 242.103928 100.0 243.088028 17.219 END IONS BEGIN IONS TITLE=CCMSLIB00010133225 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133225 SCANS=3501 46.995094 2.883 61.010662 5.956 62.018471 13.97 65.038574 7.821 79.021286 2.266 80.049393 7.05 84.959816 5.888 92.049477 27.889 93.057327 9.734 96.044403 3.364 110.060211 2.344 116.049644 2.673 117.057228 8.655 118.065186 7.708 120.055344 2.128 121.03968 11.758 126.042442 3.548 128.049606 4.264 130.065079 2.675 132.068222 2.458 134.060242 3.839 139.050308 18.950001 142.052536 1.827 143.060486 32.917 144.044403 3.664 145.051056 1.844 145.075974 7.075 146.035172 3.402 150.053665 3.646 153.045029 6.191 155.060455 26.75 156.068359 8.253 157.06369 2.401 163.0616 28.778999 164.045624 26.096001 165.030121 3.697 168.055786 1.906 169.06369 10.69 170.071503 100.0 171.055832 2.099 172.087173 5.199 180.055908 25.665001 181.063614 2.267 182.071869 2.774 184.051147 1.872 195.066788 9.555 196.074677 19.579 197.082413 16.26 198.066528 8.697 199.050797 2.376 199.098175 3.838 216.077377 8.402 218.092926 2.795 225.07753 23.073 226.061005 2.23 243.088318 15.374 END IONS BEGIN IONS TITLE=CCMSLIB00010133226 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133226 SCANS=3502 61.010365 0.606 62.018188 0.788 79.021088 0.461 92.04921 0.617 163.061249 2.809 163.959213 1.56 170.975983 0.722 179.954376 2.357 181.969955 0.447 181.987595 0.623 199.098038 0.554 225.077423 2.558 242.103928 100.0 243.087875 2.96 END IONS BEGIN IONS TITLE=CCMSLIB00010133227 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133227 SCANS=3503 45.987331 1.857 61.010647 9.751 62.018391 13.151 65.038574 2.687 80.049461 5.451 84.959671 8.333 92.049423 30.040001 93.057205 4.002 102.970085 1.972 117.057198 2.237 121.039825 4.766 139.050201 9.769 143.060486 10.155 145.076355 3.068 146.034958 2.715 150.053696 6.803 155.060318 11.687 156.068222 4.061 163.061493 82.129997 163.959412 2.387 164.045486 12.447 169.063477 2.992 170.071426 64.938004 172.087173 8.809 180.055847 11.345 182.071198 2.798 196.074738 9.612 197.082367 30.65 198.066177 11.132 199.097977 17.048 200.082123 3.63 201.06636 2.482 216.077179 12.511 218.092728 13.911 225.077438 100.0 242.103928 43.845001 243.087997 75.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010133228 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133228 SCANS=3504 46.995094 2.883 61.010738 5.956 62.018547 13.97 65.038643 7.821 79.021286 2.266 80.049507 7.05 84.959816 5.888 92.049561 27.889 93.057373 9.734 96.044403 3.364 110.060211 2.344 116.049644 2.673 117.057327 8.655 118.065231 7.708 120.055344 2.128 121.039742 11.758 126.042442 3.548 128.049606 4.264 130.065079 2.675 132.068222 2.458 134.060242 3.839 139.050369 18.950001 142.052536 1.827 143.060547 32.917 144.044403 3.664 145.051056 1.844 145.076019 7.075 146.035172 3.402 150.053665 3.646 153.045166 6.191 155.060516 26.75 156.068375 8.253 157.06369 2.401 163.061646 28.778999 164.04567 26.096001 165.030121 3.697 168.055786 1.906 169.063736 10.69 170.071548 100.0 171.055832 2.099 172.087219 5.199 180.055954 25.665001 181.063614 2.267 182.071869 2.774 184.051147 1.872 195.066727 9.555 196.074707 19.579 197.082413 16.26 198.066589 8.697 199.050797 2.376 199.098175 3.838 216.077438 8.402 218.092926 2.795 225.07753 23.073 226.061005 2.23 243.088287 15.374 END IONS BEGIN IONS TITLE=CCMSLIB00010133229 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133229 SCANS=3505 61.010365 0.606 62.018188 0.788 79.021088 0.461 92.04921 0.617 163.061325 2.809 163.959259 1.56 170.975983 0.722 179.954376 2.357 181.969955 0.447 181.987595 0.623 199.098038 0.554 225.077438 2.558 242.103943 100.0 243.087906 2.96 END IONS BEGIN IONS TITLE=CCMSLIB00010133230 PEPMASS=242.104 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=MCE-DRUG NAME=Peldesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cc2Cc2cnccc2)c(=O)[nH]1 INCHI=InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18) INCHIAUX=DOHVAKFYAHLCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133230 SCANS=3506 45.987331 1.857 61.010712 9.751 62.018494 13.151 65.038574 2.687 80.049461 5.451 84.959671 8.333 92.049507 30.040001 93.057205 4.002 102.970085 1.972 117.057198 2.237 121.039825 4.766 139.050262 9.769 143.060547 10.155 145.076355 3.068 146.034958 2.715 150.053848 6.803 155.060318 11.687 156.068222 4.061 163.061554 82.129997 163.959412 2.387 164.045563 12.447 169.063477 2.992 170.071487 64.938004 172.087143 8.809 180.056 11.345 182.071198 2.798 196.074707 9.612 197.082367 30.65 198.066315 11.132 199.098099 17.048 200.082123 3.63 201.06636 2.482 216.077194 12.511 218.092682 13.911 225.077469 100.0 242.103912 43.845001 243.088013 75.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010133231 PEPMASS=272.106 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=MCE-DRUG NAME=Carbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) INCHIAUX=VDTNNGKXZGSZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133231 SCANS=3507 41.038639 1.442 46.995106 0.772 48.990864 0.614 53.038616 4.095 53.93911 0.953 56.964848 2.517 57.069736 11.559 61.010609 2.666 62.018406 3.799 63.006481 0.934 63.02634 0.633 64.01429 1.28 65.038559 93.049004 65.040596 1.109 66.033859 1.219 68.0495 0.847 70.941833 3.655 74.096199 94.545998 74.101036 2.275 74.103462 1.328 74.93071 6.387 79.021034 5.076 80.049454 15.907 88.952385 1.046 92.049416 100.0 98.918938 0.787 107.060349 3.349 108.04435 57.209 110.059959 14.287 116.929573 3.005 131.953064 3.152 134.978836 0.811 149.715805 2.621 149.717758 1.036 149.963516 1.441 154.008423 1.168 155.027313 1.337 156.011475 66.681 163.013641 3.835 170.955627 2.595 173.038086 2.593 173.5233 1.674 173.525787 1.114 188.966187 2.413 193.95369 3.821 203.542953 2.878 211.963104 3.3 230.960953 2.121 272.108032 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010133232 PEPMASS=272.106 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=MCE-DRUG NAME=Carbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) INCHIAUX=VDTNNGKXZGSZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133232 SCANS=3508 41.038631 1.525 57.069736 12.226 61.010475 2.731 62.018333 4.018 65.038422 21.93 74.096199 100.0 74.101036 2.407 74.103462 1.405 74.93071 6.755 79.020996 5.369 80.049324 2.966 92.049294 50.02 108.044281 42.629002 110.059906 15.111 149.963394 1.524 155.027313 1.415 156.01149 70.528 170.955627 2.745 173.038086 2.743 173.523422 1.77 188.966187 2.553 193.95369 4.041 203.542953 3.044 211.963104 3.49 230.960953 2.243 272.108032 6.568 END IONS BEGIN IONS TITLE=CCMSLIB00010133233 PEPMASS=272.106 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=MCE-DRUG NAME=Carbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) INCHIAUX=VDTNNGKXZGSZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133233 SCANS=3509 41.038631 3.049 57.069759 24.443001 61.010475 5.459 62.018333 8.033 65.038422 43.841999 74.096237 15.665 74.93071 13.505 79.021019 8.356 80.049324 5.929 92.049294 100.0 108.044281 85.223 110.059906 30.209 156.01152 4.257 END IONS BEGIN IONS TITLE=CCMSLIB00010133234 PEPMASS=272.106 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=MCE-DRUG NAME=Carbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) INCHIAUX=VDTNNGKXZGSZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133234 SCANS=3510 57.069706 4.089 74.096207 100.0 74.101006 2.33 74.103462 1.405 79.021019 5.369 92.049461 1.987 108.044464 1.758 155.027313 1.415 156.011505 58.341 170.955444 2.436 173.038086 2.743 193.953629 4.041 203.542953 3.044 211.963058 3.49 230.960953 2.243 272.108185 6.568 END IONS BEGIN IONS TITLE=CCMSLIB00010133235 PEPMASS=272.106 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=MCE-DRUG NAME=Carbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) INCHIAUX=VDTNNGKXZGSZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133235 SCANS=3511 57.069706 6.061 74.096184 100.0 74.101067 2.73 79.02095 5.905 92.04924 3.951 108.044243 5.904 149.963394 1.729 156.011475 80.004997 170.955795 3.113 173.523422 2.008 188.966187 2.896 193.953781 2.592 211.963165 2.676 272.107422 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010133236 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133236 SCANS=3512 41.038666 2.442 42.033741 0.117 44.049381 5.429 44.052696 0.123 50.015167 0.553 51.022984 4.61 53.00222 0.061 54.010067 0.071 55.017857 0.07 56.964703 0.115 58.532776 0.111 61.010551 0.163 62.015129 0.535 63.022942 4.843 65.036469 0.111 65.038567 42.771 65.040894 0.236 75.022896 0.058 79.020943 0.158 89.038612 0.13 90.046555 0.073 91.043106 0.045 91.046967 0.094 91.049835 0.156 91.054153 100.0 91.056808 1.046 91.060211 0.45 91.064095 0.605 91.067139 0.403 91.071526 0.179 130.065002 0.157 143.072769 0.135 144.080887 0.051 149.715927 0.237 149.718109 0.074 156.080658 0.204 157.088547 0.148 173.523529 0.114 173.525803 0.087 218.096344 0.129 234.072647 0.264 234.083755 0.185 234.102676 0.047 234.110046 0.111 234.114059 0.32 234.116837 0.25 234.127914 48.727001 234.139084 0.197 234.14183 0.324 234.145706 0.126 234.149475 0.07 234.172256 0.196 234.183289 0.285 248.143509 0.617 277.17038 1.441 END IONS BEGIN IONS TITLE=CCMSLIB00010133237 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133237 SCANS=3513 42.033741 0.282 44.049381 13.06 44.052696 0.295 56.964703 0.276 58.533428 0.246 61.010551 0.391 65.038399 1.42 79.020943 0.379 91.046967 0.225 91.053993 100.0 91.060219 1.082 91.064278 1.455 91.067139 0.969 91.071365 0.431 130.065002 0.378 143.072769 0.324 156.080521 0.378 173.523529 0.274 218.096344 0.311 234.072647 0.634 234.083755 0.445 234.12793 86.730003 234.172256 0.47 234.183289 0.685 248.143448 1.483 277.17038 3.468 END IONS BEGIN IONS TITLE=CCMSLIB00010133238 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133238 SCANS=3514 42.033741 0.282 44.049397 13.06 44.052696 0.295 56.964703 0.276 61.010551 0.391 65.038399 1.42 91.046967 0.225 91.053986 100.0 91.060219 1.082 91.064278 1.455 91.067139 0.969 91.071365 0.431 130.065002 0.378 143.072769 0.324 156.080521 0.378 173.523438 0.238 218.096344 0.311 234.127502 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010133239 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133239 SCANS=3515 44.049416 2.079 58.533428 0.284 79.021011 0.437 91.05452 2.103 173.523605 0.316 234.072647 0.731 234.083633 0.494 234.12793 100.0 234.172287 0.534 234.183258 0.79 248.143402 1.356 277.170349 3.998 END IONS BEGIN IONS TITLE=CCMSLIB00010133240 PEPMASS=277.17 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=MCE-DRUG NAME=Mebhydrolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133240 SCANS=3516 44.049305 3.577 79.020851 0.372 91.053963 7.909 234.072647 0.705 234.083862 0.526 234.12793 100.0 234.172241 0.557 234.183304 0.799 248.143494 1.755 277.170532 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010133241 PEPMASS=235.119 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=MCE-DRUG NAME=Cyclo(-His-Pro) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 INCHI=InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 INCHIAUX=NAKUGCPAQTUSBE-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133241 SCANS=3517 40.01825 0.132 41.038658 0.67 42.03392 1.563 43.041733 0.97 52.01823 0.231 53.038593 0.151 54.033859 4.252 55.041668 1.518 56.049511 38.150002 57.020924 0.386 61.010464 0.344 66.033836 4.106 67.041649 0.271 68.049438 2.263 69.044708 1.241 70.065002 22.827999 70.069466 0.385 70.071877 0.381 80.049469 1.36 81.044678 7.141 82.028778 0.152 82.05246 17.160999 83.060349 40.182999 83.062622 0.582 84.044373 0.145 91.054283 0.209 93.044724 26.295 93.047836 0.295 93.057243 0.144 94.052528 0.14 94.065216 0.145 95.060364 5.723 97.076012 0.147 98.059929 1.216 107.060349 0.263 108.080757 0.862 109.075912 0.367 110.065475 0.252 110.071274 100.0 110.074814 0.972 110.07843 0.749 110.084892 0.64 110.088867 0.493 118.065109 0.403 120.055542 0.254 121.039604 4.228 121.076035 1.7 122.07132 0.29 123.055367 0.894 125.07093 0.619 126.042465 0.291 133.076157 0.242 134.071381 0.217 135.091705 1.884 137.07106 0.912 138.066299 0.959 145.076126 0.354 148.050552 0.363 149.070984 1.381 149.715454 0.392 153.065948 0.579 154.073761 2.632 162.102692 16.177 166.061478 4.126 189.11351 0.277 190.097794 0.427 207.124527 4.043 217.109055 1.324 235.063843 0.616 235.077011 0.282 235.119629 71.801003 235.17485 0.494 END IONS BEGIN IONS TITLE=CCMSLIB00010133242 PEPMASS=235.119 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=MCE-DRUG NAME=Cyclo(-His-Pro) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 INCHI=InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 INCHIAUX=NAKUGCPAQTUSBE-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133242 SCANS=3518 54.03371 0.618 55.04155 0.485 56.049397 1.518 61.010464 0.479 68.049225 0.675 70.064995 31.792999 70.069466 0.536 70.071877 0.531 81.044586 7.833 82.052414 23.900999 83.060211 13.896 93.044601 10.438 95.060226 2.399 98.059929 1.694 109.075745 0.511 110.071205 86.640999 110.07885 1.044 110.084892 0.891 110.088867 0.686 121.039574 2.453 121.076088 1.314 122.071358 0.403 123.055367 1.245 125.07093 0.861 137.07106 1.27 138.066299 1.336 148.050552 0.506 149.070984 1.923 153.065994 0.446 154.073792 1.976 162.102798 7.91 166.061478 5.746 189.11351 0.386 190.097794 0.595 207.124527 5.631 217.109055 1.843 235.063843 0.858 235.077011 0.393 235.119629 100.0 235.17485 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010133243 PEPMASS=235.119 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=MCE-DRUG NAME=Cyclo(-His-Pro) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 INCHI=InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 INCHIAUX=NAKUGCPAQTUSBE-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133243 SCANS=3519 54.03371 0.908 55.04155 0.712 56.049397 2.232 68.049225 0.992 70.064964 43.325001 70.071938 0.781 81.044594 11.514 82.052414 35.131001 83.060219 20.424999 93.044594 15.343 95.060204 3.526 98.059914 2.49 109.075745 0.751 110.07119 100.0 110.078697 1.012 110.084946 0.919 110.088608 0.82 121.039612 3.322 121.07608 1.932 123.055405 0.748 125.070976 1.266 137.071152 1.775 149.070938 1.064 154.073883 2.727 162.102798 4.616 END IONS BEGIN IONS TITLE=CCMSLIB00010133244 PEPMASS=235.119 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=MCE-DRUG NAME=Cyclo(-His-Pro) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 INCHI=InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 INCHIAUX=NAKUGCPAQTUSBE-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133244 SCANS=3520 70.065224 8.151 82.05294 0.659 110.071465 15.445 138.066498 1.336 162.102936 4.93 166.061523 5.746 190.09758 0.595 207.124603 5.631 217.108917 1.336 235.063843 0.858 235.077011 0.393 235.119629 100.0 235.17485 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010133245 PEPMASS=235.119 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=MCE-DRUG NAME=Cyclo(-His-Pro) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 INCHI=InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 INCHIAUX=NAKUGCPAQTUSBE-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133245 SCANS=3521 61.010464 0.553 70.064957 36.695 70.069466 0.619 70.071793 0.439 81.044579 3.602 82.052399 19.172001 83.060181 5.64 93.044624 3.324 95.060257 2.212 98.059944 1.501 110.071175 100.0 110.078949 1.205 110.084862 1.029 110.089081 0.792 121.039536 2.831 121.076103 0.814 122.071358 0.466 123.055351 1.437 125.070862 0.712 137.070984 1.466 138.066025 1.09 148.050552 0.584 149.070999 2.219 153.065994 0.514 154.073715 2.28 162.102722 9.129 166.06131 1.989 189.11351 0.446 190.098007 0.645 207.124161 1.459 217.109161 2.128 235.119751 6.597 END IONS BEGIN IONS TITLE=CCMSLIB00010133246 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133246 SCANS=3522 47.768433 0.061 48.020035 0.066 48.27203 0.11 51.023029 0.277 52.028236 0.242 53.038673 0.179 54.033886 0.079 63.022976 0.287 65.038651 1.068 66.046432 0.569 67.041656 0.144 77.038696 0.123 78.033882 1.064 79.041771 0.131 79.054306 0.549 80.049416 0.434 87.022972 0.194 89.038651 0.471 90.046486 0.302 91.041748 0.067 91.054298 0.502 92.049507 0.775 93.057304 3.596 93.059868 0.063 95.049263 0.244 96.044441 0.943 103.054337 0.333 105.069954 3.77 110.015236 0.049 110.060104 1.551 111.023026 0.095 113.038597 0.144 114.034187 0.05 114.046532 0.194 115.04171 0.185 115.049553 0.06 115.051941 0.05 115.054306 10.272 115.056358 0.047 116.049591 0.546 116.062187 0.059 117.057388 3.817 128.06218 0.622 129.069946 1.049 130.065262 0.076 130.07782 0.072 132.056961 0.069 133.052353 0.051 134.060104 0.897 137.038712 0.126 139.054321 0.983 140.049576 0.375 140.062164 0.309 141.057465 0.125 141.069992 0.135 145.064957 0.148 149.023621 0.139 149.70726 0.056 149.713028 0.133 149.715912 0.196 149.719345 0.113 149.72467 0.082 150.046478 0.091 151.054291 0.075 152.049484 0.079 152.06218 0.315 153.05748 0.09 153.070084 0.069 154.065338 0.146 155.060394 0.058 161.038681 0.319 162.04657 0.319 163.054382 2.146 164.049652 0.335 164.062241 1.478 165.05751 0.11 165.070099 7.83 166.065353 1.507 166.077927 0.609 167.073166 5.64 168.057205 0.069 168.081268 0.047 169.065048 0.114 173.519943 0.075 173.522095 0.076 173.5242 0.127 174.046844 0.053 176.062302 0.225 177.057571 0.213 178.06543 0.223 178.078049 0.078 179.072922 0.058 179.085754 0.124 180.081039 1.149 181.088867 1.457 181.101562 0.145 184.075958 0.104 187.054474 0.057 188.049728 0.231 189.057556 0.496 189.070175 0.144 190.065399 2.135 191.060547 0.051 191.062866 0.216 191.065216 0.094 191.073196 27.808001 191.083252 0.167 191.085648 0.17 192.070618 0.192 192.072891 0.145 192.077103 0.137 192.080994 29.795 192.089127 0.147 192.091385 0.164 192.094299 0.068 193.072372 0.049 193.075394 0.086 193.078415 0.323 193.080643 0.276 193.084778 0.085 193.088837 42.662998 193.092804 0.357 193.097015 0.267 193.099289 0.251 193.102325 0.129 193.105148 0.068 193.114105 0.047 193.129852 0.087 201.057526 0.127 202.065506 0.169 203.073273 0.17 204.081116 0.415 205.088867 0.091 206.096832 3.556 207.104691 3.446 208.065628 0.193 208.081161 0.062 208.088196 0.12 208.090683 0.141 208.097412 0.19 208.100555 0.54 208.103195 0.556 208.112381 100.0 208.121613 0.335 208.123962 0.662 208.127472 0.26 208.130478 0.203 208.137375 0.05 208.140442 0.082 208.158981 0.199 209.115448 0.053 210.127808 0.246 279.18634 1.485 END IONS BEGIN IONS TITLE=CCMSLIB00010133247 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133247 SCANS=3523 80.049133 0.47 91.054253 0.326 92.049019 0.282 93.057045 3.4 96.044182 0.34 105.069633 0.961 110.059837 0.866 115.054214 0.231 116.049591 0.266 117.057121 1.194 129.069702 0.475 134.059952 0.973 149.023621 0.404 165.070084 0.419 166.077469 0.416 167.073135 2.049 173.519943 0.216 173.524048 0.314 180.081039 1.22 181.088928 1.36 191.072937 0.245 192.081207 4.832 193.088989 48.347 193.129852 0.253 206.097 1.61 207.104797 4.041 208.065628 0.56 208.088196 0.347 208.112442 100.0 208.158981 0.575 210.127716 0.389 279.18634 4.301 END IONS BEGIN IONS TITLE=CCMSLIB00010133248 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133248 SCANS=3524 80.049133 0.972 91.054253 0.674 92.049019 0.583 93.057045 7.032 96.044182 0.703 105.069633 1.988 110.059837 1.791 115.054214 0.478 116.049591 0.551 117.057121 2.469 129.069702 0.982 134.059952 2.013 149.024246 0.569 165.070084 0.866 166.077469 0.861 167.073135 4.239 173.519943 0.447 180.081039 2.524 181.088928 2.812 191.072937 0.507 192.081207 9.995 193.088989 100.0 193.129852 0.522 206.097 3.331 207.104797 8.358 208.112701 33.431 END IONS BEGIN IONS TITLE=CCMSLIB00010133249 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133249 SCANS=3525 149.023651 0.436 208.065628 0.634 208.088196 0.393 208.112457 100.0 210.127716 0.44 279.186279 4.871 END IONS BEGIN IONS TITLE=CCMSLIB00010133250 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133250 SCANS=3526 149.023148 0.404 173.524048 0.314 193.089172 0.572 208.112381 100.0 208.158981 0.575 279.186615 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010133251 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133251 SCANS=3527 80.049133 0.972 91.054253 0.674 92.049019 0.583 93.057076 7.032 96.044182 0.703 105.069733 1.988 110.05986 1.791 115.054214 0.478 116.049591 0.551 117.05719 2.469 129.06987 0.982 134.059875 2.013 165.070251 0.866 166.077469 0.861 167.073166 4.239 173.519943 0.447 180.081039 2.524 181.088928 2.812 191.072937 0.507 192.081284 9.995 193.089035 100.0 193.129852 0.522 206.097 3.331 207.104843 8.358 208.112732 33.431 END IONS BEGIN IONS TITLE=CCMSLIB00010133252 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133252 SCANS=3528 208.065628 0.634 208.088196 0.393 208.112518 100.0 210.127716 0.44 279.186249 4.871 END IONS BEGIN IONS TITLE=CCMSLIB00010133253 PEPMASS=279.186 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=MCE-DRUG NAME=triprolidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ INCHIAUX=CBEQULMOCCWAQT-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133253 SCANS=3529 193.089172 0.572 208.112381 100.0 208.158981 0.575 279.18634 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010133254 PEPMASS=340.202 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=MCE-DRUG NAME=methylergonovine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133254 SCANS=3530 42.033916 1.031 44.049549 6.376 50.015209 0.154 51.02301 0.215 52.019142 0.176 55.017948 0.322 55.054298 1.603 55.780949 0.167 56.049526 1.549 63.022968 0.697 65.038673 0.212 68.049507 0.206 72.080688 2.135 74.015152 0.366 75.022934 0.272 76.030762 0.2 77.038567 0.581 78.046417 0.656 86.015129 0.196 87.022942 0.851 89.038589 0.694 90.09127 1.872 95.049156 0.625 98.015152 0.346 99.022972 0.4 102.046417 1.128 110.01519 0.323 111.022995 0.566 113.038597 0.636 115.054253 0.751 117.057411 0.157 125.038628 0.367 126.046425 2.502 126.091148 1.298 127.054245 0.999 128.062088 1.308 129.069916 0.928 130.065277 0.35 135.023041 0.171 137.038651 0.695 138.033981 0.201 138.046432 0.831 139.054276 1.879 140.04953 0.751 140.062103 0.442 141.069992 0.546 144.102051 1.039 145.06485 1.921 149.038788 0.162 149.709625 0.341 149.715561 0.943 149.717941 0.433 149.725479 0.289 149.732605 0.168 150.046494 3.347 151.054291 3.99 152.054871 0.223 152.062103 29.766001 152.065918 0.144 153.057388 1.696 153.069916 21.311001 154.065186 7.569 154.077484 0.167 155.06041 0.807 155.072998 3.219 155.085556 0.34 156.08078 0.567 161.038666 1.819 162.046494 1.858 163.054337 8.773 164.049606 2.308 164.062149 16.93 165.057449 1.55 165.070038 2.744 166.065292 1.967 167.07312 6.816 167.085938 0.383 168.057083 0.592 168.081039 1.836 169.064957 7.277 170.060165 0.342 170.096603 0.365 171.080627 0.552 173.523163 0.472 173.525894 0.458 173.532654 0.315 176.062256 0.17 177.05751 0.85 178.065338 6.857 179.049438 0.215 179.060608 2.01 179.073151 7.37 180.05719 7.294 180.069092 0.167 180.076187 0.158 180.080978 42.103001 180.090195 0.224 181.064987 5.842 181.076202 2.379 181.088898 4.128 182.079178 0.167 182.084045 17.848 182.096817 4.174 183.068344 0.192 184.052109 0.162 187.041794 0.136 188.049683 1.516 189.057465 1.021 190.065308 12.073 191.060547 1.072 191.07312 22.142 191.078232 0.161 192.068329 4.159 192.080978 7.576 193.076233 5.422 193.088806 1.184 194.060562 0.347 194.084106 0.626 194.096664 2.914 195.091949 0.458 195.10463 1.867 196.052063 0.168 196.099655 0.445 196.112335 1.559 197.107483 22.275999 198.091629 0.231 203.060638 0.167 204.068481 0.146 204.081039 0.538 205.076294 6.152 206.060349 0.763 206.084106 4.651 206.096771 0.622 207.068176 21.333 207.080521 0.258 207.082993 0.168 207.085922 0.177 207.091919 36.807999 207.103378 0.256 208.060791 0.221 208.064377 0.535 208.066895 0.615 208.075974 100.0 208.085266 0.351 208.087524 0.783 208.0905 0.228 208.097122 1.769 208.099731 20.009001 209.107834 0.494 220.076736 0.336 220.099579 0.863 221.107788 3.981 222.092148 0.168 222.115585 1.003 223.087036 0.408 223.11026 0.593 223.112701 0.207 223.123322 88.136002 223.133362 0.451 223.136337 0.48 223.140045 0.236 224.094757 2.429 225.102707 3.595 225.140015 0.328 251.11821 1.964 251.154678 0.651 269.128967 1.461 279.14975 2.246 297.160156 17.205999 297.199951 0.312 309.16153 0.669 322.192352 0.762 340.155609 1.143 340.202087 27.587 END IONS BEGIN IONS TITLE=CCMSLIB00010133255 PEPMASS=340.202 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=MCE-DRUG NAME=methylergonovine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133255 SCANS=3531 42.033936 0.734 44.049549 15.799 55.017948 0.798 55.054321 3.972 56.0495 1.454 72.080666 5.289 90.091232 4.638 126.091148 3.216 130.065475 0.868 144.102051 2.575 153.057388 0.7 153.070007 7.209 154.065491 2.344 156.08078 0.804 165.069992 1.564 167.073196 6.722 167.086121 0.949 168.081146 4.549 173.524323 1.11 173.532654 0.781 179.073624 1.584 180.081116 72.012001 181.065186 2.99 181.089371 2.806 182.083496 3.922 182.097092 6.632 190.065521 7.756 191.073181 19.080999 192.0811 13.109 193.076355 3.803 194.061188 0.86 194.09671 6.487 195.104935 1.781 196.112427 2.29 197.107605 20.598 207.068298 30.469999 207.092102 25.450001 208.076096 100.0 208.097122 4.383 208.099777 28.254 209.107956 1.224 220.076736 0.833 220.098755 0.693 221.107864 5.892 222.115631 2.484 223.123489 79.641998 224.094894 2.96 225.102859 8.725 225.140015 0.812 251.11821 4.865 251.154572 1.335 269.128967 3.621 279.14978 5.565 297.160278 41.466999 297.199951 0.774 309.16153 1.659 322.192352 1.889 340.155609 2.831 340.202087 68.356003 END IONS BEGIN IONS TITLE=CCMSLIB00010133256 PEPMASS=340.202 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=MCE-DRUG NAME=methylergonovine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133256 SCANS=3532 42.033936 0.991 44.049587 21.326 55.017948 1.078 55.054321 5.361 56.0495 1.963 72.080765 3.234 90.091331 4.088 126.091324 1.356 130.065475 1.172 153.057388 0.945 153.070007 9.731 154.065491 3.164 156.08078 1.085 165.069992 2.111 167.073196 9.074 167.086121 1.281 168.081146 6.14 173.532654 1.054 179.073624 2.138 180.081131 97.200996 181.065186 4.035 181.089371 3.787 182.083496 5.294 182.097137 8.952 190.065521 10.47 191.073181 25.754999 192.0811 17.695 193.076355 5.133 194.061188 1.161 194.096741 8.756 195.104935 2.404 196.112427 3.092 197.107712 14.478 207.068298 41.129002 207.092102 34.353001 208.076126 100.0 208.099777 38.137001 209.107956 1.652 220.076736 1.124 220.098755 0.936 221.107971 7.953 222.115631 3.353 223.123581 30.612 224.094635 2.958 225.102539 2.005 END IONS BEGIN IONS TITLE=CCMSLIB00010133257 PEPMASS=340.202 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=MCE-DRUG NAME=methylergonovine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133257 SCANS=3533 44.049423 4.741 72.080582 5.289 90.091164 4.638 126.09111 3.216 144.101974 2.575 168.081146 1.235 173.52475 0.93 180.0811 12.785 182.096954 2.042 192.080948 4.137 194.096741 3.842 197.107635 20.598 208.076141 100.0 208.097122 4.383 221.107071 0.848 223.123566 79.641998 224.095093 2.96 225.102936 8.725 225.140015 0.812 251.118256 4.865 251.154572 1.335 269.129333 3.621 279.150085 5.565 297.160767 32.478001 309.161316 1.659 322.193207 1.36 340.153687 2.101 340.203064 21.183001 END IONS BEGIN IONS TITLE=CCMSLIB00010133258 PEPMASS=340.202 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=MCE-DRUG NAME=methylergonovine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133258 SCANS=3534 44.049545 1.606 72.08075 3.675 90.091225 1.955 126.091118 1.703 144.10228 1.265 173.523972 1.624 180.080917 2.263 192.08165 1.357 194.09639 1.703 197.107437 14.52 208.075912 44.0 223.123138 35.147999 225.102753 2.514 251.118149 4.523 269.128357 3.362 279.149414 6.607 297.159912 60.662998 297.199951 1.132 309.161957 1.306 322.191742 2.763 340.157043 4.142 340.201782 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133259 PEPMASS=636.279 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=MCE-DRUG NAME=Teglarinad [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 INCHI=InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1 INCHIAUX=RXXJCNMVVRGOJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133259 SCANS=3535 42.033958 0.429 51.022984 5.066 52.018269 0.428 52.0308 7.276 53.038631 2.698 54.033836 0.527 55.054111 7.175 59.049034 32.779999 66.033836 1.743 68.0495 0.655 77.013382 0.565 78.033852 11.632 79.029121 0.622 79.041656 42.535 80.0495 3.423 83.085304 4.865 93.044777 4.936 95.060349 18.09 96.044418 0.574 103.075249 8.95 105.044792 1.828 107.060333 1.679 120.055634 100.0 120.057938 1.922 120.060768 1.016 125.070824 1.843 132.05571 14.904 141.009827 1.015 145.050903 1.791 149.713501 0.802 149.716843 2.69 150.066452 1.669 173.524094 2.248 173.527039 1.98 330.138062 5.352 636.276794 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133260 PEPMASS=636.279 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=MCE-DRUG NAME=Teglarinad [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 INCHI=InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1 INCHIAUX=RXXJCNMVVRGOJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133260 SCANS=3536 55.054111 19.761999 59.049004 90.292999 83.085304 13.4 95.060211 23.872999 103.075226 24.652 107.060333 4.624 120.055534 100.0 125.070824 5.076 132.055618 11.399 141.009827 2.796 145.050903 4.934 150.066452 4.597 173.522034 5.852 173.524948 5.858 173.527039 5.454 330.138275 14.743 636.276794 3.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133261 PEPMASS=636.279 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=MCE-DRUG NAME=Teglarinad [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 INCHI=InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1 INCHIAUX=RXXJCNMVVRGOJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133261 SCANS=3537 55.054104 19.158001 59.048981 64.824997 83.085251 3.822 95.060196 23.872999 103.075066 5.128 107.060112 3.31 120.055504 100.0 125.070686 4.86 132.055603 5.431 141.009766 2.796 145.051041 4.934 150.066422 4.597 173.522034 5.852 END IONS BEGIN IONS TITLE=CCMSLIB00010133262 PEPMASS=636.279 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=MCE-DRUG NAME=Teglarinad [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 INCHI=InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1 INCHIAUX=RXXJCNMVVRGOJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133262 SCANS=3538 103.075447 60.077 173.527039 100.0 330.13913 81.790001 636.276794 57.575001 END IONS BEGIN IONS TITLE=CCMSLIB00010133263 PEPMASS=636.279 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=MCE-DRUG NAME=Teglarinad [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 INCHI=InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1 INCHIAUX=RXXJCNMVVRGOJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133263 SCANS=3539 55.054115 20.561001 59.049019 93.941002 83.08532 13.942 95.060234 17.040001 103.075226 25.648001 107.060486 4.811 120.055573 100.0 125.070953 5.282 132.055618 11.86 141.009903 2.811 145.050644 2.947 150.066483 3.105 173.524948 6.095 330.138 15.338 END IONS BEGIN IONS TITLE=CCMSLIB00010133264 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133264 SCANS=3540 41.267883 0.185 42.033916 0.263 43.802063 0.184 50.015179 0.562 51.023003 1.616 53.002262 1.673 57.013542 0.075 59.029186 0.416 63.023006 0.112 65.038589 4.045 68.005676 0.091 69.013512 1.288 70.064995 0.312 71.029175 0.886 73.008461 0.087 74.015106 9.461 75.022942 54.321999 75.025398 0.506 75.027588 0.109 76.026291 0.143 76.030701 0.077 77.038605 0.124 79.017876 0.248 84.03698 0.092 85.044815 0.27 89.038589 0.252 91.054276 0.095 93.033539 1.987 95.029205 5.847 95.049156 0.372 98.096451 0.213 99.024124 0.183 102.046425 0.145 103.054222 0.178 109.044853 0.276 111.044121 1.522 113.035225 0.309 113.03775 0.518 113.039764 40.111 113.041794 0.429 113.04435 0.439 113.046867 0.082 114.043175 0.114 115.044174 0.088 115.05426 0.262 116.049507 0.415 117.057304 0.177 117.069992 0.117 118.065132 0.102 119.049171 0.1 123.014931 0.122 123.018829 0.518 123.021461 0.117 123.024117 100.0 123.026337 1.306 123.029465 0.564 123.033028 1.01 123.035278 32.984001 123.03746 0.263 123.040337 0.343 123.04496 0.25 124.027466 0.443 124.032394 0.208 126.046516 0.092 128.049515 0.244 128.062119 0.186 129.044846 0.119 129.057327 1.158 129.070038 0.094 130.06517 0.795 131.060471 0.177 131.072968 0.177 132.068176 0.073 132.080841 0.076 134.060043 0.15 139.054123 0.116 140.049545 0.182 141.057465 0.111 142.065216 0.208 143.060455 0.474 143.072998 0.601 144.068298 1.816 144.080841 0.824 145.076096 0.382 145.088654 0.772 149.702103 0.09 149.705887 0.308 149.709564 0.162 149.713898 0.413 149.716782 0.324 149.718323 0.162 149.720551 0.35 149.724274 0.238 149.728256 0.132 149.731674 0.122 149.748138 0.079 153.044693 0.13 154.065216 0.091 155.060394 1.483 156.068237 0.707 156.080826 0.148 157.07608 0.634 158.083984 0.691 158.096527 0.395 159.055374 0.182 159.07933 0.09 159.091873 0.223 160.075699 0.105 161.107376 0.396 164.087219 0.11 165.038025 0.292 165.055817 0.132 165.060471 0.256 165.062943 0.403 165.071167 77.973999 165.079422 0.575 165.081741 0.12 165.084183 0.169 165.103394 0.316 166.065384 0.135 166.074554 1.107 168.068466 0.399 169.076187 1.648 170.071426 2.418 170.084 1.99 171.079254 0.228 171.091827 1.552 172.087158 0.699 172.099701 0.998 172.112122 0.13 173.107178 0.524 173.51239 0.195 173.521713 0.142 173.523788 0.272 173.526901 0.214 173.530396 0.523 181.076111 0.087 183.0793 0.076 183.091949 0.288 184.087143 0.77 184.095047 0.079 184.099716 0.447 185.094955 1.942 185.107513 10.355 186.102814 0.376 186.110886 0.153 186.115326 3.377 187.110458 0.157 187.123154 6.281 194.097931 0.597 197.108429 0.174 198.102859 0.123 198.115692 0.392 200.1185 9.23 200.126862 0.099 201.126236 8.968 201.138809 7.639 201.1409 1.344 202.134277 0.655 208.113831 0.239 209.117325 0.241 211.12381 0.466 213.139145 1.451 230.165756 1.665 256.17569 0.227 366.197296 0.305 394.229584 10.316 END IONS BEGIN IONS TITLE=CCMSLIB00010133265 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133265 SCANS=3541 43.802063 0.413 70.064995 0.703 98.096451 0.481 113.039665 0.999 123.02404 85.096001 123.033081 2.275 123.04496 0.564 124.02742 0.998 158.096359 0.396 161.107376 0.891 165.038025 0.658 165.071182 100.0 165.103394 0.711 166.07457 2.495 170.083984 0.507 171.091644 0.641 172.099747 1.785 173.106903 1.18 173.51239 0.44 173.524857 0.575 173.527802 0.482 173.530396 1.178 185.107651 5.778 186.115295 3.592 187.123138 3.959 194.097931 1.344 197.108429 0.392 198.115692 0.884 200.11879 2.845 201.125977 6.385 201.1409 3.028 202.134369 1.475 208.113831 0.538 209.117325 0.543 211.123901 1.049 213.139145 3.27 230.165756 3.751 256.17569 0.511 366.197296 0.688 394.229584 23.239 END IONS BEGIN IONS TITLE=CCMSLIB00010133266 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133266 SCANS=3542 70.065018 0.826 98.096558 0.565 113.039665 1.174 123.024071 100.0 123.033211 2.674 123.04496 0.662 124.02742 1.173 158.096359 0.465 161.107391 0.924 165.071228 63.347 166.074692 1.774 170.083984 0.596 171.091644 0.753 172.099792 2.098 173.107468 1.387 173.51239 0.517 173.530655 1.384 185.107681 6.79 186.115341 4.221 187.123138 3.747 197.108429 0.461 198.115692 1.039 200.118713 3.343 201.125626 3.12 201.140732 2.581 202.134186 0.529 211.123795 1.233 213.139236 3.034 END IONS BEGIN IONS TITLE=CCMSLIB00010133267 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133267 SCANS=3543 43.802063 1.769 123.024422 2.173 165.071274 100.0 173.524002 2.284 173.529816 2.226 194.097992 1.55 201.139587 2.331 208.113831 2.302 209.117325 2.324 230.16571 16.052 256.17569 2.185 394.229584 99.454002 END IONS BEGIN IONS TITLE=CCMSLIB00010133268 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133268 SCANS=3544 70.064957 0.466 98.096344 0.465 123.023956 37.293999 123.032631 0.662 161.107361 0.891 165.038025 0.658 165.071152 100.0 165.103394 0.711 166.074493 2.495 172.099625 0.448 173.106049 0.777 173.52565 0.575 173.527802 0.482 185.107574 3.899 186.115189 1.977 187.123138 3.959 194.097916 1.344 200.119049 0.845 201.126129 6.385 201.141251 3.028 202.13443 1.475 211.124191 0.415 213.139069 3.27 230.165878 0.985 366.197296 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010133269 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133269 SCANS=3545 70.065018 0.826 98.096558 0.565 113.039665 1.174 123.024109 100.0 123.033112 2.674 123.04496 0.662 124.02742 1.173 158.096359 0.465 161.107391 0.924 165.071228 63.347 166.074738 1.774 170.083984 0.596 171.091644 0.753 172.099731 2.098 173.107468 1.387 173.51239 0.517 173.530655 1.384 185.107697 6.79 186.115295 4.221 187.123108 3.747 197.108429 0.461 198.115692 1.039 200.118713 3.343 201.125504 3.12 201.140549 2.581 202.134186 0.529 211.123795 1.233 213.139236 3.034 END IONS BEGIN IONS TITLE=CCMSLIB00010133270 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133270 SCANS=3546 43.802063 1.769 123.024422 2.173 165.071274 100.0 173.529816 2.226 194.097992 1.55 201.139587 2.331 208.113831 2.302 209.117325 2.324 230.165619 16.052 256.17569 2.185 394.229492 99.454002 END IONS BEGIN IONS TITLE=CCMSLIB00010133271 PEPMASS=394.229 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=MCE-DRUG NAME=lumateperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 INCHI=InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 INCHIAUX=HOIIHACBCFLJET-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133271 SCANS=3547 70.064957 0.466 98.096344 0.465 123.023964 37.293999 123.032631 0.662 161.107361 0.891 165.038025 0.658 165.071136 100.0 165.103394 0.711 166.074493 2.495 172.099625 0.448 173.106049 0.777 173.527802 0.482 185.107651 3.899 186.115189 1.977 187.123154 3.959 194.097916 1.344 200.119049 0.845 201.126205 6.385 201.141388 3.028 202.134369 1.475 211.124191 0.415 213.138916 3.27 230.165878 0.985 366.197296 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010133272 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133272 SCANS=3548 41.026104 0.414 42.033924 0.952 43.017944 16.316999 44.04958 12.97 45.033634 0.387 56.049473 3.911 57.020977 4.631 58.028763 21.122999 58.065105 1.108 59.049175 0.298 68.0495 0.394 69.057343 0.286 72.044403 28.017 73.052139 51.026001 73.054604 0.509 80.049553 0.623 86.060112 0.297 87.067795 3.022 88.075546 100.0 88.078171 1.202 88.081696 1.528 88.08503 1.398 88.08802 0.898 97.052269 0.566 100.039368 0.607 112.075783 0.705 115.062836 20.419001 115.06498 0.374 130.086044 69.261002 130.088776 0.396 130.09642 1.038 130.103561 1.148 149.709061 0.621 149.715256 1.847 149.718628 0.674 149.725235 0.524 173.517166 0.666 173.524841 1.058 173.528076 0.823 173.530502 0.79 295.123596 27.496 309.103394 0.891 338.082123 0.57 338.128998 20.721001 467.207947 1.731 END IONS BEGIN IONS TITLE=CCMSLIB00010133273 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133273 SCANS=3549 56.049244 1.589 58.028492 3.702 58.064941 0.732 72.044067 0.973 73.051888 26.143 87.067513 1.441 88.075317 100.0 88.081696 1.964 88.08503 1.797 88.08802 1.154 115.06237 1.345 130.085922 89.023003 130.09642 1.335 130.103561 1.476 173.517166 0.856 173.525696 1.318 173.528076 1.057 173.530502 1.016 295.123596 35.341999 309.103394 1.145 338.082123 0.733 338.128998 26.632999 467.207947 2.225 END IONS BEGIN IONS TITLE=CCMSLIB00010133274 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133274 SCANS=3550 56.049244 1.589 58.028492 3.702 58.064941 0.732 72.044067 0.973 73.05188 26.143 87.067513 1.441 88.075317 100.0 88.081696 1.964 88.08503 1.797 88.08802 1.154 115.06237 1.345 130.085968 5.178 173.516876 0.702 173.530655 1.016 295.123596 35.341999 309.103394 1.145 338.12915 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010133275 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133275 SCANS=3551 73.052208 0.75 88.075348 17.952 130.085953 100.0 130.096451 1.499 130.103607 1.62 173.51741 0.962 173.525696 1.481 338.082123 0.823 338.129059 27.851999 467.207947 2.5 END IONS BEGIN IONS TITLE=CCMSLIB00010133276 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133276 SCANS=3552 73.05188 1.239 88.075294 36.75 130.085892 100.0 130.09639 1.481 130.103516 1.678 173.528076 1.202 173.530334 1.069 338.128937 30.284 END IONS BEGIN IONS TITLE=CCMSLIB00010133277 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133277 SCANS=3553 56.04924 1.589 58.028477 3.702 58.064976 0.732 72.044067 0.973 73.05188 26.143 87.067513 1.441 88.075333 100.0 88.081749 1.964 88.08503 1.797 88.08802 1.154 115.062393 1.345 130.085983 5.178 173.530655 1.016 295.123596 35.341999 309.103912 1.145 338.12915 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010133278 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133278 SCANS=3554 73.052208 0.75 88.075371 17.952 130.085983 100.0 130.096466 1.499 130.103607 1.62 173.525696 1.481 338.082123 0.823 338.129181 27.851999 467.208313 2.5 END IONS BEGIN IONS TITLE=CCMSLIB00010133279 PEPMASS=467.208 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=MCE-DRUG NAME=staurosporine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 INCHIAUX=HKSZLNNOFSGOKW-FYTWVXJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133279 SCANS=3555 73.05188 1.239 88.075302 36.75 130.085892 100.0 130.096344 1.481 130.103516 1.678 173.530334 1.069 338.128967 30.284 END IONS BEGIN IONS TITLE=CCMSLIB00010133280 PEPMASS=1131.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-Escin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O INCHI=InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1 INCHIAUX=AXNVHPCVMSNXNP-YSYFQUGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133280 SCANS=3556 83.048866 25.444 119.085587 22.375 173.523666 100.0 173.529922 42.383999 END IONS BEGIN IONS TITLE=CCMSLIB00010133287 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=MCE-DRUG NAME=cis-Urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C\c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- INCHIAUX=LOIYMIARKYCTBW-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133287 SCANS=3563 41.038628 0.186 42.033924 0.119 44.979328 0.097 45.987186 0.054 46.994926 0.15 52.018253 1.675 53.002262 0.236 54.010078 0.268 55.017879 0.217 56.049511 0.953 56.964748 0.073 57.03352 0.089 61.010574 0.442 63.997635 0.376 64.018303 0.034 65.026031 0.077 66.029091 0.088 66.033806 22.198999 66.036835 0.423 66.039963 0.354 66.044395 0.105 69.044785 0.053 75.010345 0.035 76.018204 0.076 78.491905 0.06 78.996941 0.128 79.021118 0.805 84.044426 0.059 86.003433 0.131 87.999802 0.064 92.036987 0.073 93.035172 0.045 93.041092 0.293 93.044739 63.702999 93.047424 0.687 93.050667 0.645 93.053169 0.047 93.055229 0.592 93.058189 0.344 93.062454 0.166 94.028732 0.113 95.008827 0.071 97.006805 0.126 108.493423 0.162 109.010811 0.477 110.4897 0.081 111.055412 0.09 116.005402 0.148 117.498848 0.065 118.016052 0.197 120.032486 0.027 120.997009 0.021 121.018761 0.383 121.027313 0.062 121.030167 0.111 121.034546 0.532 121.039665 100.0 121.041946 1.366 121.044853 0.88 121.047859 1.406 121.050697 0.098 121.055214 0.734 121.060066 0.707 121.066124 0.323 121.07177 0.149 121.077454 0.077 121.081001 0.023 121.083344 0.062 139.050339 2.951 END IONS BEGIN IONS TITLE=CCMSLIB00010133288 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=MCE-DRUG NAME=cis-Urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C\c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- INCHIAUX=LOIYMIARKYCTBW-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133288 SCANS=3564 41.038578 0.222 42.033916 0.073 44.979305 0.116 45.987186 0.064 46.994892 0.179 52.018242 0.113 53.002254 0.067 54.009953 0.066 55.0177 0.108 56.0494 0.905 56.964748 0.087 57.033466 0.104 61.010551 0.527 63.997627 0.449 66.029091 0.105 66.033684 23.055 66.037766 0.504 66.039963 0.422 66.044395 0.125 78.491905 0.072 78.996895 0.153 79.021118 0.959 86.003433 0.156 87.999802 0.076 92.036903 0.087 93.044617 48.158001 93.05088 0.769 93.055298 0.706 93.058189 0.41 93.062454 0.198 94.028625 0.133 95.008827 0.085 97.006935 0.151 108.493423 0.193 109.010811 0.569 110.4897 0.096 111.055237 0.085 116.005402 0.177 117.498848 0.078 118.01606 0.235 121.018944 0.456 121.039581 100.0 121.047859 1.676 121.055313 0.875 121.060074 0.843 121.06617 0.385 121.07177 0.177 121.077454 0.091 121.083344 0.074 139.050339 3.518 END IONS BEGIN IONS TITLE=CCMSLIB00010133289 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=MCE-DRUG NAME=cis-Urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C\c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- INCHIAUX=LOIYMIARKYCTBW-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133289 SCANS=3565 41.038578 0.46 42.033916 0.153 44.979305 0.241 45.987186 0.134 46.994892 0.371 52.018242 0.234 53.002254 0.138 54.009953 0.137 55.0177 0.224 56.0494 1.879 56.964748 0.181 57.033466 0.217 61.010517 0.58 63.997635 0.932 66.029091 0.218 66.033684 47.873001 66.037766 1.047 66.039963 0.877 66.041855 0.409 66.044395 0.259 78.491905 0.149 78.996895 0.318 79.021133 0.511 86.003304 0.236 87.999802 0.158 92.036903 0.181 93.044609 100.0 93.050873 1.597 93.055305 1.467 93.058159 0.851 93.062454 0.41 94.028648 0.277 97.007263 0.313 121.039612 15.334 121.047943 0.246 END IONS BEGIN IONS TITLE=CCMSLIB00010133290 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=MCE-DRUG NAME=cis-Urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C\c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- INCHIAUX=LOIYMIARKYCTBW-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133290 SCANS=3566 61.010559 0.584 63.997612 0.174 66.033722 1.097 79.021111 0.932 86.003525 0.173 93.044632 24.454 93.050903 0.327 93.055275 0.372 93.058243 0.227 94.028595 0.105 95.008827 0.094 97.006271 0.083 108.49324 0.134 109.010918 0.204 110.489693 0.078 111.055237 0.094 117.498848 0.086 118.016006 0.126 121.018967 0.486 121.039574 100.0 121.047699 1.548 121.055267 0.941 121.060104 0.836 121.066193 0.327 121.071777 0.193 121.077454 0.102 139.050354 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010133291 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=MCE-DRUG NAME=cis-Urocanic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C\c1cnc[nH]1 INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- INCHIAUX=LOIYMIARKYCTBW-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133291 SCANS=3567 61.010574 0.263 66.033752 0.124 79.021126 0.959 93.044662 3.604 108.493538 0.193 109.01078 0.569 110.489708 0.096 116.005402 0.177 118.016083 0.235 121.018921 0.456 121.039589 100.0 121.047989 1.676 121.055351 0.875 121.060043 0.843 121.066154 0.385 121.071754 0.177 121.083344 0.074 139.050339 3.518 END IONS BEGIN IONS TITLE=CCMSLIB00010133292 PEPMASS=254.096 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=MCE-DRUG NAME=Verdiperstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2 INCHI=InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) INCHIAUX=FVJCUZCRPIMVLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133292 SCANS=3568 41.038635 0.204 42.033958 0.333 43.054379 0.141 44.979458 0.172 45.033569 2.21 48.509735 0.244 52.018253 2.79 53.002258 0.377 53.013512 0.088 53.038639 1.193 54.033928 0.599 56.049557 0.387 58.995125 0.797 66.033875 0.302 67.029144 0.265 67.041687 0.439 68.013138 0.154 68.049431 0.09 69.06971 0.43 70.028801 0.985 78.033989 0.105 79.029129 5.381 80.046761 0.07 80.049515 10.009 81.044792 0.762 82.028847 0.106 82.052574 0.567 83.990417 0.147 85.969658 0.195 86.006058 0.115 92.036942 0.219 93.044777 1.442 94.028816 0.083 94.040108 1.015 95.060402 0.103 95.990311 0.335 96.044586 0.074 96.068161 0.093 96.974388 0.107 97.039726 0.269 98.006004 1.108 99.013878 0.07 105.044846 0.164 106.040092 8.538 106.052666 0.118 107.024017 0.126 107.052147 0.105 107.058311 0.072 107.060432 4.903 108.032021 0.069 108.044464 0.969 108.068306 0.169 109.039764 0.259 110.047493 0.135 111.001282 1.658 117.0448 0.313 119.024178 0.19 122.006058 0.109 123.001236 1.673 124.009094 0.258 124.039375 0.135 125.016838 0.284 125.070976 1.264 126.042526 0.284 126.055031 0.434 133.027222 0.085 134.029022 0.078 134.035004 11.404 134.037537 0.078 134.047653 0.068 135.019043 3.185 135.042892 0.117 135.049194 0.097 135.055359 16.91 135.057877 0.209 135.061279 0.14 136.050766 0.167 138.012222 7.473 138.024445 0.227 138.996246 0.311 139.032623 0.413 149.710953 0.287 149.714386 0.239 149.717133 0.283 149.725815 0.218 150.066238 0.109 150.996246 6.217 152.027786 0.149 152.030212 0.113 152.045624 6.829 153.029617 0.168 153.065918 1.732 166.007233 2.68 166.043533 0.148 167.027435 0.068 168.022888 0.913 169.00705 0.622 173.520538 0.238 173.524704 0.154 184.017715 0.237 192.023376 0.072 193.996964 0.294 194.01889 0.097 194.024811 0.246 194.027908 0.543 194.030273 0.521 194.038437 100.0 194.046768 0.455 194.048935 0.687 194.051941 0.211 194.054871 0.174 194.070755 0.317 194.080231 0.309 195.02272 0.112 212.03717 0.107 212.039917 0.083 212.049179 17.406 254.096344 9.149 END IONS BEGIN IONS TITLE=CCMSLIB00010133293 PEPMASS=254.096 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=MCE-DRUG NAME=Verdiperstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2 INCHI=InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) INCHIAUX=FVJCUZCRPIMVLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133293 SCANS=3569 41.038605 0.412 43.054379 0.286 45.033554 4.477 52.018345 0.212 56.049587 0.304 58.995121 0.23 67.041756 0.375 69.06971 0.871 70.028778 0.861 79.02916 0.905 80.0495 7.66 81.044815 0.956 82.052582 1.132 93.044693 1.188 98.00602 0.416 106.040062 1.691 107.052147 0.212 107.060417 8.073 108.044464 0.979 109.039894 0.248 111.001114 0.334 123.001198 0.903 125.016785 0.441 125.070885 1.674 126.055054 0.431 134.035065 4.603 135.019104 0.951 135.055359 21.346001 138.012222 4.069 138.023941 0.261 139.032791 0.434 149.710953 0.581 149.717636 0.572 149.725815 0.442 150.996277 12.593 152.030212 0.23 152.045639 8.786 153.065857 3.508 166.007278 2.257 168.022842 1.622 169.00708 1.26 173.520538 0.483 184.017517 0.372 193.996964 0.596 194.038452 100.0 194.070755 0.642 194.080231 0.626 212.049194 26.323 254.096344 18.534 END IONS BEGIN IONS TITLE=CCMSLIB00010133294 PEPMASS=254.096 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=MCE-DRUG NAME=Verdiperstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2 INCHI=InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) INCHIAUX=FVJCUZCRPIMVLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133294 SCANS=3570 41.038666 1.932 43.054379 1.339 45.033607 20.975 52.018345 0.995 56.049587 1.426 58.995121 1.078 67.041756 1.754 69.069954 1.18 70.028778 4.032 79.02916 4.242 80.0495 35.886002 81.044815 4.48 82.052582 5.303 93.044693 5.567 98.00602 1.949 106.040062 7.921 107.052147 0.994 107.060448 37.821999 108.044464 4.586 109.039894 1.163 111.001114 1.564 123.001198 4.228 125.016785 2.064 125.07103 6.13 126.055054 2.021 134.035065 21.562 135.019104 4.457 135.05542 100.0 138.012222 19.061001 138.023941 1.221 139.032791 2.033 149.717636 2.681 150.996277 58.994999 152.030212 1.075 152.045654 41.160999 153.066177 4.326 166.007309 10.575 168.022919 5.286 169.00708 5.902 184.017517 1.744 194.038559 82.285004 212.04953 1.066 END IONS BEGIN IONS TITLE=CCMSLIB00010133295 PEPMASS=254.096 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=MCE-DRUG NAME=Verdiperstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2 INCHI=InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) INCHIAUX=FVJCUZCRPIMVLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133295 SCANS=3571 41.038521 0.294 45.033382 1.293 69.069618 0.871 107.060043 0.628 125.07077 1.674 134.035049 0.464 135.055176 6.139 150.996277 1.25 152.045395 0.371 153.065796 3.508 166.00705 0.378 168.022751 1.622 193.996597 0.596 194.038406 100.0 194.070755 0.642 194.080017 0.626 212.049149 23.414 254.096161 2.438 END IONS BEGIN IONS TITLE=CCMSLIB00010133296 PEPMASS=254.096 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=MCE-DRUG NAME=Verdiperstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2 INCHI=InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) INCHIAUX=FVJCUZCRPIMVLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133296 SCANS=3572 45.033508 0.536 69.069771 0.456 135.055359 1.331 149.710953 0.699 149.725815 0.532 153.065796 1.554 168.022919 0.743 173.520538 0.581 193.99736 0.68 194.038498 100.0 194.070755 0.339 194.080475 0.671 212.049225 31.677999 254.096375 22.304001 END IONS BEGIN IONS TITLE=CCMSLIB00010133297 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133297 SCANS=3573 41.267612 0.063 42.033924 0.11 50.015232 0.126 51.023041 0.501 52.018311 0.243 53.038708 0.123 55.017948 0.495 55.522362 0.07 62.015247 0.093 62.519424 0.172 62.522545 0.271 63.02298 1.636 65.038658 6.355 66.046509 0.155 68.049362 0.32 70.028801 1.875 74.015121 0.382 75.022987 0.666 76.018227 0.082 76.030777 0.352 77.03862 0.436 78.033928 0.198 78.046432 0.518 79.054321 0.589 81.033569 0.108 86.015114 0.309 87.022957 1.32 88.030823 0.193 89.034676 0.262 89.038651 57.577999 89.041725 0.529 89.044601 0.071 90.03392 0.698 90.046486 0.395 91.054306 0.385 92.049561 0.901 93.0336 1.759 95.04921 0.84 97.076118 0.492 98.015137 0.59 99.022972 0.331 100.030792 0.102 102.033928 1.718 102.04644 0.94 104.025772 0.257 105.04483 0.137 107.049248 12.726 107.053162 0.118 110.01516 0.554 111.022987 1.014 111.044174 1.719 112.030876 0.074 113.038628 1.02 115.054314 2.503 116.049599 24.645 116.05172 0.108 116.05423 0.204 117.033615 6.74 118.028793 0.118 120.044533 5.379 122.015167 0.302 123.022995 0.22 124.030853 0.107 125.038643 0.461 126.046455 1.857 127.041832 0.097 127.054352 0.116 128.062149 0.566 130.040115 7.732 130.065338 0.096 134.015198 0.145 134.060226 0.84 135.02298 0.246 135.044174 1.161 136.030899 0.115 137.038666 0.96 138.046509 0.156 139.054337 2.739 140.049561 0.376 140.062134 0.225 141.070023 0.746 144.033401 0.092 144.037827 0.213 144.044525 32.629002 144.047256 0.581 144.05069 0.273 144.053055 0.078 145.064896 0.262 149.038712 0.629 149.700897 0.06 149.708359 0.118 149.712189 0.125 149.715347 0.317 149.717773 0.257 149.71965 0.111 149.722748 0.142 149.731354 0.062 150.039368 0.069 150.046509 10.57 151.054352 1.322 152.049789 0.095 152.054886 0.13 152.062149 18.153 152.065399 0.148 152.069489 0.107 153.057419 3.161 153.070007 10.089 153.07312 0.138 154.041382 0.131 154.065247 0.766 154.077805 0.532 155.049301 0.072 155.060547 0.118 155.073105 0.07 157.052414 0.121 161.038712 3.1 162.046555 3.247 162.055191 0.074 163.046188 0.082 163.051346 0.151 163.054367 14.215 163.062378 0.083 164.049591 0.352 164.062195 6.571 165.05751 0.088 165.061722 0.144 165.066788 0.438 165.070084 23.642 165.073685 0.13 165.077377 0.126 166.065338 0.604 166.077942 2.622 167.049454 0.179 167.073196 1.55 167.08577 11.46 168.0448 0.146 168.05719 0.693 168.081024 0.171 169.065002 1.408 170.060379 0.165 171.080719 0.365 172.039703 0.07 172.050842 0.119 173.513535 0.1 173.522293 0.259 173.52478 0.297 173.528519 0.245 173.531784 0.205 174.046631 1.102 175.041763 0.181 175.054565 0.256 176.062286 3.851 177.05751 1.457 177.070175 1.376 178.065384 2.142 178.077957 0.271 179.049377 0.077 179.060669 0.283 179.073242 1.279 179.085815 0.076 180.05719 0.329 180.081055 0.673 181.052536 0.524 181.065094 3.648 181.076294 0.208 182.060379 0.531 182.072952 0.677 183.068237 0.164 190.065308 0.676 191.073151 1.664 192.081009 4.067 193.065002 0.306 193.088898 4.661 194.060287 0.236 194.073013 1.469 194.096695 4.185 195.068069 0.133 195.080795 2.499 196.075943 0.594 199.075851 0.075 201.057541 0.33 202.065399 0.289 202.086517 0.741 203.073227 1.212 204.0811 1.825 205.065125 0.223 205.088989 0.177 206.060394 1.316 207.056931 0.088 207.068253 17.524 207.079437 0.071 208.07608 0.735 209.060104 0.238 209.071274 0.068 209.084259 0.093 219.068115 0.151 220.07608 5.748 221.083908 9.602 222.078979 0.181 222.08168 0.109 222.091766 25.437 222.102081 0.121 222.104492 0.171 222.116959 0.112 231.068298 0.294 231.113159 0.732 232.076187 1.36 233.084 0.241 234.05545 0.082 235.063293 0.506 248.071091 0.729 249.078918 5.051 250.007874 0.193 250.025421 0.603 250.038055 0.454 250.054199 0.066 250.062378 0.14 250.067093 0.213 250.07132 0.662 250.074356 0.462 250.086624 100.0 250.098831 0.491 250.101852 0.725 250.10643 0.288 250.114761 0.082 250.135483 0.582 250.147614 0.731 250.164505 0.256 251.089813 0.17 482.208221 2.702 END IONS BEGIN IONS TITLE=CCMSLIB00010133298 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133298 SCANS=3574 62.519424 0.182 62.523396 0.25 68.049271 0.338 70.028732 0.684 89.038803 0.321 97.076118 0.521 107.049141 1.805 115.054306 0.508 116.049469 0.771 117.033844 0.148 135.044296 0.835 144.033401 0.097 144.044479 3.939 152.062378 0.687 153.069962 2.546 165.070175 1.688 166.077942 0.497 167.0858 3.499 173.513535 0.106 173.525162 0.315 173.529144 0.259 173.531784 0.217 177.069931 0.434 179.073624 0.223 181.06514 1.317 192.0811 0.644 193.088974 1.221 194.073624 0.561 194.096558 1.55 195.080902 1.013 196.075836 0.156 202.086533 0.597 204.080963 0.757 207.068268 6.617 208.075882 0.262 220.076202 0.618 221.08403 1.98 222.091827 16.077999 222.116959 0.119 231.113144 0.774 232.07663 0.327 248.071442 0.17 249.078903 2.333 250.007874 0.205 250.025421 0.638 250.038055 0.481 250.086685 100.0 250.135483 0.616 250.147614 0.773 250.164505 0.271 251.089767 0.18 482.208221 2.859 END IONS BEGIN IONS TITLE=CCMSLIB00010133299 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133299 SCANS=3575 62.519619 0.256 68.049408 0.491 70.028732 1.19 89.038803 0.559 97.076118 0.905 107.049141 3.14 115.054306 0.883 116.049469 1.341 117.033844 0.257 135.044296 1.452 144.033401 0.169 144.044479 6.851 152.062378 1.195 153.069962 4.427 165.070175 2.936 166.077942 0.865 167.0858 6.086 173.513535 0.184 173.529434 0.405 177.069931 0.755 179.073624 0.387 181.06514 2.29 192.0811 1.121 193.088974 2.124 194.073624 0.976 194.096558 2.696 195.080902 1.761 196.075836 0.272 202.086761 0.282 204.080963 1.316 207.068268 11.508 208.075882 0.455 220.076202 1.075 221.08403 3.444 222.091827 27.962 222.116959 0.206 232.07663 0.569 248.071442 0.296 249.078903 4.057 250.025681 0.659 250.038147 0.554 250.086716 100.0 250.135559 0.519 250.147903 0.694 250.164505 0.263 END IONS BEGIN IONS TITLE=CCMSLIB00010133300 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133300 SCANS=3576 62.519264 0.182 62.523396 0.25 68.049164 0.338 173.52887 0.259 173.532028 0.217 202.086319 0.597 231.112885 0.41 250.007874 0.205 250.025131 0.638 250.037994 0.481 250.086624 100.0 250.135406 0.616 250.147446 0.773 250.164505 0.271 251.089767 0.18 482.20874 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010133301 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133301 SCANS=3577 173.525162 0.505 173.531509 0.298 202.086838 0.48 231.113297 1.243 250.025635 0.685 250.03804 0.6 250.086731 100.0 250.135529 0.551 250.147629 0.71 482.208099 4.591 END IONS BEGIN IONS TITLE=CCMSLIB00010133302 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133302 SCANS=3578 62.519619 0.256 68.049492 0.491 70.028763 1.19 89.038803 0.559 97.076149 0.905 107.04924 3.14 115.054306 0.883 116.049599 1.341 117.033844 0.257 135.044403 1.452 144.044586 6.851 152.062454 1.195 153.070038 4.427 165.070267 2.936 166.077957 0.865 167.085907 6.086 173.529053 0.391 177.070145 0.755 179.073624 0.387 181.065247 2.29 192.081253 1.121 193.089081 2.124 194.073395 0.976 194.096725 2.696 195.080933 1.761 196.075836 0.272 202.086761 0.282 204.081055 1.316 207.068344 11.508 208.075882 0.455 220.076324 1.075 221.084122 3.444 222.091904 27.962 232.07663 0.569 248.071442 0.296 249.078995 4.057 250.025681 0.659 250.038147 0.554 250.086777 100.0 250.135559 0.519 250.147903 0.694 250.164505 0.263 END IONS BEGIN IONS TITLE=CCMSLIB00010133303 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133303 SCANS=3579 62.519264 0.182 62.523396 0.25 68.049164 0.338 173.532028 0.217 202.086319 0.597 231.112885 0.41 250.007874 0.205 250.025131 0.638 250.037994 0.481 250.086624 100.0 250.135406 0.616 250.147476 0.773 250.164505 0.271 251.089767 0.18 482.20874 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010133304 PEPMASS=482.207 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=MCE-DRUG NAME=Acebilustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 INCHI=InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=GERJIEKMNDGSCS-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133304 SCANS=3580 173.525162 0.505 202.086838 0.48 231.11348 1.243 250.025635 0.685 250.03804 0.6 250.086777 100.0 250.135529 0.551 250.147629 0.71 482.207947 4.591 END IONS BEGIN IONS TITLE=CCMSLIB00010133305 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133305 SCANS=3581 42.033916 0.704 44.013165 0.223 48.984032 0.241 50.015175 0.713 51.022987 15.636 52.018246 0.137 53.002274 0.101 53.038635 0.81 63.022953 2.033 65.038589 2.654 68.994614 0.219 72.98394 1.099 74.015106 1.92 74.999611 0.263 75.004089 0.197 75.022934 49.806 75.025383 0.465 76.018173 0.606 76.030754 0.127 77.038582 2.566 78.04641 0.25 89.038567 4.475 90.046394 1.797 91.054237 12.08 92.049515 0.124 95.049156 8.538 96.984016 0.103 98.999603 2.165 99.022881 0.145 100.018372 0.108 101.03862 9.908 102.033844 0.969 102.046402 0.562 103.054199 1.551 104.049522 0.196 105.044746 1.225 111.02417 0.122 113.019806 0.215 115.054291 0.142 118.06514 0.159 119.049179 23.021 119.052315 0.2 120.044434 0.976 125.015228 17.177999 125.0177 0.135 126.046402 0.472 127.041664 0.372 127.054253 0.168 128.043854 0.616 128.046356 0.164 128.049484 100.0 128.053299 0.856 128.056732 0.296 128.059128 0.851 128.062042 1.585 128.066559 0.296 128.071396 0.412 129.044754 21.039 129.046967 0.196 129.057251 1.272 129.069855 0.143 130.040054 1.259 130.065125 3.582 131.03035 0.139 141.025925 0.59 141.070038 0.301 143.010376 1.128 144.018173 0.739 145.076019 2.731 146.060074 7.206 149.015381 0.513 149.703125 0.129 149.706558 0.234 149.709213 0.214 149.71312 0.238 149.71579 0.415 149.718643 0.285 149.721268 0.157 149.724594 0.216 149.730423 0.134 155.060501 0.132 155.085587 0.414 156.014511 0.416 156.020279 0.27 156.03688 0.195 156.044403 65.453003 156.051895 0.16 156.055603 0.295 156.068298 0.373 156.074585 0.538 156.093018 0.336 163.016647 11.829 163.030975 1.719 163.054306 0.102 165.046951 0.49 165.070129 0.103 173.071121 11.376 173.516556 0.323 173.520615 0.299 173.523254 0.517 173.526001 0.477 173.528564 0.431 173.531998 0.288 176.008255 0.151 191.062485 1.297 193.007309 1.369 208.089249 0.593 211.017853 0.183 211.086868 0.531 213.013626 16.691 213.025497 0.105 241.008545 18.101999 241.01973 0.936 250.086655 1.005 270.035248 0.226 620.156433 1.563 END IONS BEGIN IONS TITLE=CCMSLIB00010133306 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133306 SCANS=3582 75.022835 0.891 91.054024 1.045 95.049042 0.368 101.038849 0.848 119.049072 1.372 125.015198 12.977 128.049393 65.219002 128.059128 1.3 128.066559 0.452 128.071396 0.629 129.044647 1.483 129.05719 1.944 130.065048 4.916 145.075928 2.674 146.059982 3.339 149.015381 0.783 156.014511 0.636 156.020279 0.412 156.044388 100.0 156.055603 0.451 156.068298 0.569 156.074585 0.823 156.092545 0.426 163.030975 2.627 165.046951 0.749 173.071136 14.129 173.516556 0.494 173.519897 0.457 173.528564 0.659 173.531998 0.44 191.062485 1.982 208.089249 0.906 211.086868 0.811 213.01387 1.029 241.008728 17.037001 250.086655 1.536 270.035248 0.345 620.156433 2.388 END IONS BEGIN IONS TITLE=CCMSLIB00010133307 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133307 SCANS=3583 75.022835 1.366 91.054001 1.602 95.049042 0.564 101.038544 1.3 119.048981 2.103 125.015083 16.868 128.049301 100.0 128.059479 1.994 128.066559 0.692 128.071289 0.964 129.044632 2.274 129.057098 2.98 130.064987 7.537 145.075928 4.1 146.059921 5.12 149.015335 1.149 156.044266 44.423 156.055603 0.692 163.030777 1.685 173.071091 21.664 173.515106 0.532 173.531174 0.569 213.01387 1.577 241.008804 25.763 250.086761 1.448 END IONS BEGIN IONS TITLE=CCMSLIB00010133308 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133308 SCANS=3584 156.044205 68.644997 173.517502 13.312 173.519897 19.145 173.5327 18.41 620.156433 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133309 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133309 SCANS=3585 75.022835 0.298 91.054108 0.319 101.039444 0.44 119.049446 0.336 125.015297 12.977 128.049515 42.645 128.058426 0.635 128.071625 0.305 129.044678 0.541 129.057526 0.578 130.065247 1.41 146.060135 1.199 149.015427 0.783 156.014511 0.636 156.020279 0.412 156.044418 100.0 156.068298 0.569 156.074585 0.823 156.092545 0.426 163.031052 2.627 165.046951 0.749 173.071228 8.369 173.516953 0.494 173.528564 0.659 191.062485 1.982 208.089249 0.906 211.086868 0.811 241.008652 17.037001 250.086594 1.536 270.035248 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010133310 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133310 SCANS=3586 75.022835 1.366 91.054001 1.602 95.049042 0.564 101.038544 1.3 119.048981 2.103 125.01506 16.868 128.049286 100.0 128.059479 1.994 128.066559 0.692 128.071289 0.964 129.044632 2.274 129.057098 2.98 130.064972 7.537 145.075897 4.1 146.059891 5.12 149.015335 1.149 156.044235 44.423 156.055603 0.692 163.030777 1.685 173.07106 21.664 173.531174 0.569 213.01387 1.577 241.008728 25.763 250.086761 1.448 END IONS BEGIN IONS TITLE=CCMSLIB00010133311 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133311 SCANS=3587 156.044205 68.644997 173.519897 19.145 620.156433 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133312 PEPMASS=620.153 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=MCE-DRUG NAME=NKP608 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 INCHIAUX=NXLUTEDAEFXMQR-BJKOFHAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133312 SCANS=3588 75.022835 0.298 91.054108 0.319 101.039444 0.44 119.049446 0.336 125.01532 12.977 128.04953 42.645 128.058426 0.635 128.071625 0.305 129.044678 0.541 129.057526 0.578 130.065247 1.41 146.060165 1.199 149.015427 0.783 156.014511 0.636 156.020279 0.412 156.044418 100.0 156.068298 0.569 156.074585 0.823 156.092545 0.426 163.031052 2.627 165.046951 0.749 173.071213 8.369 173.516953 0.494 191.062485 1.982 208.089249 0.906 211.086868 0.811 241.008591 17.037001 250.086594 1.536 270.035248 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010133313 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133313 SCANS=3589 41.038742 0.287 42.033993 1.618 43.054398 0.21 44.049633 7.166 44.979477 3.513 46.99514 0.165 50.015228 0.098 51.02301 0.669 53.038654 4.556 54.034054 0.252 54.04652 0.048 54.755753 0.155 54.759163 0.155 55.041824 0.28 55.054344 0.342 56.049587 6.288 56.05233 0.091 57.987232 0.077 58.065258 0.704 58.99511 0.996 61.010677 0.09 62.015118 0.114 63.022961 0.697 65.03862 6.311 67.041695 0.068 67.054314 0.679 68.049576 0.505 68.979401 0.516 69.019501 0.108 69.024155 0.091 69.057312 0.076 70.056107 0.223 70.060257 0.13 70.065208 45.956001 70.068947 0.738 70.072166 0.45 70.074226 0.304 70.076927 0.19 70.995094 0.799 72.080849 0.167 73.010902 0.125 74.015137 0.143 75.022964 0.192 76.030762 0.143 77.038673 0.154 78.033836 0.1 78.046432 0.571 79.054359 0.897 80.049507 1.09 81.057358 1.427 82.065262 1.273 84.080917 1.358 85.01078 1.863 86.015083 0.077 87.022934 0.157 89.038673 0.536 90.046471 0.408 91.051018 0.109 91.054291 17.881001 91.056992 0.243 91.059586 0.216 91.067795 0.115 92.979439 0.075 93.057426 0.116 94.065285 0.643 94.995415 0.084 95.049225 0.663 95.07325 0.348 96.044411 0.136 96.08091 13.948 96.084435 0.053 96.086571 0.244 96.995995 0.538 97.008163 0.069 97.010765 100.0 97.013504 0.202 97.016335 1.851 97.022285 0.828 97.02549 0.803 97.029869 0.357 97.033813 0.164 97.038002 0.106 97.073807 0.172 97.088707 27.374001 97.094345 0.506 97.100166 0.183 97.103485 0.232 97.107758 0.093 98.015137 0.248 99.022987 0.161 100.030815 0.065 102.046432 1.094 103.054314 0.278 104.049461 0.043 105.044746 0.119 105.07003 0.313 108.00293 0.115 108.081039 0.346 109.010834 1.434 110.015221 0.071 110.018372 0.106 111.022987 0.116 111.02652 6.432 113.038597 0.099 115.05439 2.059 116.062271 0.255 117.057312 0.124 117.070061 3.764 117.080437 0.069 118.065178 0.156 119.049164 0.058 119.999542 0.044 121.007248 0.052 121.010933 1.74 122.015129 0.328 122.018738 0.159 123.022964 0.169 123.026527 3.422 123.037308 0.071 124.021866 0.189 124.030762 0.043 125.038658 0.082 126.037476 0.207 126.046455 0.536 126.967323 0.514 127.054352 0.611 128.059204 0.042 128.062241 12.658 128.074066 0.089 129.044952 0.055 129.070175 1.087 130.065247 0.162 131.073105 0.119 132.057175 0.049 132.081329 0.215 133.010834 0.05 133.088699 0.039 134.007156 0.089 134.018692 2.608 135.002014 0.301 135.020309 0.149 135.02652 59.007999 135.028748 0.041 135.032562 0.135 135.035767 0.639 135.04541 0.323 135.050934 0.412 135.057983 0.198 135.071701 0.061 137.038696 0.055 137.042282 2.668 137.054535 0.095 138.046509 0.043 139.054367 1.505 140.053329 0.121 140.062149 0.202 141.070129 2.225 142.077881 0.163 143.049225 0.047 143.073166 0.04 144.081039 0.525 145.010773 0.092 145.064941 0.732 145.088867 0.375 146.018707 0.076 146.096619 0.365 147.013123 0.103 147.026672 4.573 147.040253 0.076 148.021622 0.168 148.034348 0.174 149.029587 0.202 149.042374 1.108 149.714539 0.12 149.717148 0.153 150.037903 0.235 150.046463 0.311 151.045197 0.093 151.054337 0.077 151.058029 0.135 152.053284 1.088 152.06221 2.951 152.983231 0.108 153.070099 0.604 155.060577 0.328 158.018677 0.165 158.096802 0.208 159.026718 0.61 159.104691 0.077 160.034515 4.661 161.038116 0.058 161.042313 18.315001 162.037369 1.194 162.046555 0.068 163.045242 1.592 163.054382 0.422 163.05809 0.688 164.053329 1.089 164.062225 0.271 164.983612 0.136 165.061142 0.497 165.070251 0.843 166.069092 0.614 166.078186 0.437 167.08609 0.964 169.010925 0.267 169.065048 0.444 170.018723 0.366 171.026703 12.518 172.034637 3.004 173.042511 3.087 173.520981 0.086 173.523438 0.092 173.526154 0.066 174.050598 0.131 175.058151 0.246 176.053314 0.383 176.062271 0.513 176.9832 0.083 177.061127 0.207 177.07019 0.249 177.991135 0.138 178.032379 0.257 178.039581 0.167 178.059387 0.098 178.069031 33.604 178.077911 1.701 178.098251 0.195 178.105545 0.231 178.11644 0.105 178.998932 1.516 179.017349 0.065 179.060715 0.041 179.076935 3.644 179.085983 0.638 181.016052 0.062 183.026703 0.54 184.034683 16.513 184.072418 0.092 185.042511 13.037 186.050308 5.324 187.057373 0.093 189.991135 1.681 190.069138 0.189 190.998947 1.011 191.076736 0.176 192.084778 10.182 193.014679 3.325 196.034271 0.127 197.042648 2.981 198.050705 0.25 199.058212 0.465 201.07402 0.159 201.99118 0.085 202.999069 2.719 203.021469 0.077 203.077042 0.073 204.006836 3.226 205.014725 8.804 207.030426 0.276 209.042801 0.625 210.050598 0.765 211.058365 6.389 211.081909 0.082 212.042114 0.063 212.066254 2.732 212.089844 0.085 214.999542 0.118 216.007065 1.592 216.990021 0.079 217.014923 6.206 218.979736 0.525 218.990921 0.33 219.014038 0.061 219.017487 0.146 219.02002 0.108 219.030334 79.681 219.040161 0.088 219.042511 0.136 219.070084 0.207 219.080658 0.45 219.109177 0.116 226.998627 0.088 229.014954 0.851 230.022812 0.45 231.030624 0.065 233.045563 0.158 243.031128 0.201 244.986038 0.143 245.046234 20.721001 247.06192 0.398 276.017426 0.363 276.031403 0.213 276.052582 0.068 276.088501 48.874001 276.144836 0.305 276.159027 0.333 276.180176 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010133314 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133314 SCANS=3590 41.038773 0.287 42.034004 1.618 43.054398 0.21 44.049633 7.166 44.979549 3.513 46.995167 0.165 51.023228 0.076 53.038734 1.601 54.034054 0.252 54.755753 0.155 54.759163 0.155 55.041824 0.28 55.054447 0.219 56.049618 6.288 56.05233 0.091 58.065258 0.704 58.995113 0.996 61.010677 0.09 65.038803 0.248 67.054337 0.679 68.049591 0.505 68.979546 0.397 69.019501 0.108 69.024155 0.091 69.057312 0.076 70.056107 0.223 70.060257 0.13 70.065208 45.956001 70.068947 0.738 70.072166 0.45 70.074226 0.304 70.076927 0.19 70.99514 0.799 72.080849 0.167 73.010902 0.125 77.038826 0.154 78.046547 0.141 79.054382 0.897 80.049591 0.266 81.057487 0.432 82.065277 1.273 84.080917 1.358 85.010796 1.863 89.039627 0.083 91.05439 13.087 91.059586 0.216 91.067795 0.115 93.057426 0.116 94.065315 0.643 94.995415 0.084 95.049385 0.663 95.07325 0.348 96.080956 13.948 96.086571 0.244 96.995995 0.538 97.010796 100.0 97.016335 1.851 97.022285 0.828 97.02549 0.803 97.029869 0.357 97.033813 0.164 97.038002 0.106 97.073807 0.172 97.088715 27.374001 97.094345 0.506 97.100166 0.183 97.103485 0.232 97.107758 0.093 103.054344 0.278 105.044762 0.119 105.070076 0.19 108.081039 0.346 109.010864 1.434 110.018372 0.106 111.026558 6.432 115.054558 1.907 116.06237 0.255 117.070129 3.764 117.080437 0.069 121.011009 1.74 122.018791 0.159 123.026535 3.422 123.037308 0.071 124.021866 0.189 126.037476 0.207 126.967369 0.514 127.054832 0.197 128.062347 12.658 128.074066 0.089 129.070206 1.087 131.073105 0.119 132.081421 0.215 134.007156 0.089 134.01889 2.556 135.002014 0.301 135.026596 59.007999 135.035767 0.639 135.04541 0.323 135.050934 0.412 135.057983 0.198 135.071701 0.061 137.042297 2.668 137.054535 0.095 139.055344 0.122 140.053329 0.121 141.070251 2.225 142.077911 0.163 144.081238 0.336 145.065109 0.505 145.08905 0.269 146.096649 0.365 147.013123 0.103 147.026718 4.573 147.040253 0.076 148.034348 0.174 149.029587 0.202 149.042404 1.108 149.712936 0.113 150.037903 0.235 151.045197 0.093 151.058029 0.135 152.053284 1.088 152.062515 1.451 152.983231 0.108 153.070129 0.604 155.061005 0.167 158.018631 0.115 158.096802 0.208 159.026779 0.61 159.104691 0.077 160.034546 4.661 161.042389 18.315001 162.037918 0.181 163.045471 0.949 163.05809 0.688 164.053329 1.089 164.983612 0.136 165.061142 0.497 165.070328 0.843 166.069092 0.614 166.078186 0.437 167.08609 0.964 171.026855 12.518 172.034653 3.004 173.042542 3.087 173.520981 0.086 173.524567 0.087 174.050598 0.131 175.058289 0.246 176.053314 0.383 176.983246 0.083 177.061172 0.207 177.991135 0.138 178.032379 0.257 178.039581 0.167 178.069122 33.604 178.098251 0.195 178.105545 0.231 178.11644 0.105 178.999039 1.516 179.017349 0.065 179.076935 3.644 179.086044 0.638 181.016052 0.062 183.026917 0.147 184.03479 16.513 184.072418 0.092 185.042633 13.037 186.05043 5.324 187.057373 0.093 189.991196 1.681 190.069138 0.189 190.998993 1.011 191.076736 0.176 192.084778 10.182 193.014679 3.325 196.034271 0.127 197.042648 2.981 198.050705 0.25 199.058212 0.465 201.07402 0.159 201.99118 0.085 202.999115 2.719 203.021469 0.077 203.077042 0.073 204.006897 3.226 205.014725 8.804 207.030426 0.276 209.042801 0.625 210.050598 0.765 211.058365 6.389 211.081909 0.082 212.042114 0.063 212.066254 2.732 212.089844 0.085 214.999542 0.118 216.007065 1.592 216.990021 0.079 217.014923 6.206 218.979736 0.525 218.990921 0.33 219.030396 79.681 219.070084 0.207 219.080658 0.45 219.109177 0.116 229.014954 0.851 230.022812 0.45 231.030624 0.065 233.045563 0.158 243.031128 0.201 244.986038 0.143 245.046234 20.721001 247.06192 0.398 276.017426 0.363 276.031403 0.213 276.052582 0.068 276.088501 48.874001 276.144836 0.305 276.159027 0.333 276.180176 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010133315 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133315 SCANS=3591 42.034008 0.249 44.049641 6.615 54.755718 0.194 54.759216 0.195 56.049652 0.555 58.065254 0.815 68.049652 0.164 69.019501 0.135 69.024155 0.114 70.056107 0.279 70.065208 51.130001 70.068878 0.854 70.072136 0.499 70.074249 0.381 70.07692 0.205 72.080772 0.139 82.065308 0.281 84.080917 1.351 85.010826 0.895 91.054962 0.145 94.0653 0.213 96.080948 10.614 96.086479 0.186 96.996086 0.136 97.010849 23.474001 97.025589 0.19 97.073807 0.216 97.08873 32.453999 97.094276 0.635 97.099983 0.221 97.103592 0.291 108.08094 0.24 111.026573 2.062 117.070061 0.128 121.011703 0.166 123.026527 3.799 126.037392 0.26 128.062531 0.301 134.019684 0.161 135.002014 0.378 135.026566 62.805 135.045334 0.406 135.050995 0.389 135.058029 0.209 137.042282 3.349 137.054489 0.119 140.053268 0.152 147.026779 2.217 149.042374 1.39 149.712936 0.141 152.053268 1.366 160.034363 0.176 161.042358 20.959 163.058014 0.863 164.053345 0.44 165.061066 0.624 166.069046 0.771 171.027054 0.892 172.034683 0.256 173.04245 1.231 173.524567 0.11 175.05835 0.302 178.032272 0.322 178.039581 0.21 178.069016 42.174 178.098251 0.244 178.105545 0.29 178.11644 0.132 178.999008 1.535 179.076874 4.573 184.034958 0.167 185.042603 4.568 186.05043 1.462 190.99913 0.257 191.07666 0.22 192.084747 12.778 193.014603 2.87 199.057999 0.31 201.074188 0.2 202.999161 0.573 204.006729 0.597 205.014694 11.049 207.030472 0.346 211.058304 6.372 212.066132 1.65 217.014893 3.634 218.979706 0.659 218.990921 0.414 219.030334 100.0 219.080688 0.564 219.109177 0.146 230.022766 0.159 233.045563 0.198 243.031158 0.169 244.986038 0.18 245.046173 26.006001 247.061844 0.5 276.017426 0.456 276.031403 0.268 276.08847 61.337002 276.144836 0.383 276.159027 0.418 276.180176 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010133316 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133316 SCANS=3592 41.038773 0.287 42.034008 1.618 43.054398 0.21 44.049644 7.166 44.979542 3.513 46.995167 0.165 51.023228 0.076 53.038734 1.601 54.034012 0.252 55.041824 0.28 55.054424 0.219 56.049618 6.288 56.05233 0.091 58.065273 0.487 58.995125 0.996 61.010677 0.09 65.038803 0.248 67.054337 0.679 68.049591 0.505 68.979546 0.397 69.057312 0.076 70.065216 36.476002 70.068947 0.573 70.072151 0.36 70.074203 0.28 70.076942 0.153 70.995132 0.799 72.08078 0.155 73.010864 0.125 77.038826 0.154 78.046547 0.141 79.054382 0.897 80.049591 0.266 81.05748 0.432 82.065269 1.273 84.080933 1.028 85.010803 1.863 89.039627 0.083 91.054375 13.087 91.059586 0.216 91.067795 0.115 93.057426 0.116 94.065338 0.643 94.995415 0.084 95.049385 0.663 95.073296 0.348 96.080963 13.948 96.086639 0.244 96.995956 0.538 97.01078 100.0 97.016296 1.851 97.022163 0.828 97.025467 0.803 97.02993 0.357 97.033813 0.164 97.038002 0.106 97.088684 7.586 97.094078 0.111 103.054344 0.278 105.044762 0.119 105.070076 0.19 108.0811 0.286 109.010872 1.434 110.018372 0.106 111.02655 6.432 115.054535 1.907 116.06237 0.255 117.070129 3.764 117.080437 0.069 121.010971 1.74 122.018791 0.159 123.026543 2.938 123.037308 0.071 124.021866 0.189 126.967438 0.514 127.054832 0.197 128.062347 12.658 128.074066 0.089 129.07019 1.087 131.073105 0.119 132.081268 0.215 134.007156 0.089 134.018814 2.556 135.026611 42.146 135.035767 0.639 135.045319 0.283 135.050934 0.281 137.042313 1.003 139.055344 0.122 141.070251 2.225 142.077911 0.163 144.081238 0.336 145.065109 0.505 145.08905 0.269 146.096664 0.365 147.013123 0.103 147.026688 4.573 148.034317 0.174 149.029587 0.202 149.042435 0.686 150.037903 0.235 151.045197 0.093 152.062515 1.451 152.983231 0.108 153.070129 0.604 155.061005 0.167 158.018631 0.115 158.096802 0.208 159.026718 0.61 159.104416 0.077 160.034546 4.661 161.042404 5.561 162.037918 0.181 163.045517 0.949 163.057693 0.069 164.053268 1.089 164.983612 0.136 165.070328 0.843 166.078186 0.437 167.08606 0.964 171.026825 12.518 172.034637 3.004 173.042542 3.087 173.521255 0.086 174.050598 0.131 175.058456 0.233 176.053299 0.383 176.983246 0.083 177.061188 0.207 177.991135 0.138 178.069519 5.689 178.999039 1.516 179.086044 0.638 183.026917 0.147 184.03479 16.513 184.072418 0.092 185.042603 13.037 186.05043 5.324 187.056778 0.093 189.99118 1.681 190.069138 0.189 190.998917 1.011 192.085114 0.185 193.014709 0.875 196.034271 0.127 197.042618 2.981 198.050552 0.25 199.05835 0.215 201.99118 0.085 202.999069 2.719 203.021469 0.077 204.006882 3.226 205.01503 0.271 209.042801 0.625 210.050629 0.765 211.05835 3.246 211.081909 0.082 212.066238 0.937 214.999542 0.118 216.00708 1.592 217.014893 6.206 219.030472 1.258 229.014954 0.851 230.022949 0.45 243.031509 0.091 245.046555 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010133317 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133317 SCANS=3593 41.038769 0.188 42.033985 0.787 44.049618 11.705 44.97979 0.236 54.03421 0.107 54.755802 0.167 54.759083 0.184 55.054535 0.103 56.049614 2.012 58.065254 1.193 58.995075 0.413 68.049561 0.294 70.060257 0.221 70.065186 77.880997 70.069008 1.25 70.072197 0.763 70.076912 0.323 70.995178 0.355 72.080963 0.283 73.010963 0.148 79.054398 0.197 81.057526 0.135 82.065285 0.851 84.08091 2.301 85.01078 2.474 91.054619 0.526 94.065269 0.546 95.073166 0.336 96.08094 13.48 96.086548 0.229 96.99604 0.322 97.010811 67.269997 97.016434 1.338 97.022644 0.479 97.025497 0.574 97.029709 0.218 97.088699 46.389 97.094467 0.857 97.100349 0.31 97.103371 0.363 97.107758 0.158 108.081047 0.587 109.010826 0.292 111.02655 4.787 115.054909 0.243 117.070107 0.587 121.010971 0.864 123.026527 5.8 126.037575 0.323 126.967133 0.263 128.062363 2.894 129.07045 0.134 132.081955 0.103 134.019196 0.392 135.026611 100.0 135.045547 0.538 135.050903 0.698 135.057953 0.335 135.071701 0.103 137.042297 3.239 137.054611 0.109 140.053406 0.139 146.096588 0.246 147.026718 4.174 147.040253 0.128 148.034424 0.15 149.042404 1.729 151.058029 0.229 152.053314 1.169 159.026932 0.435 159.10498 0.125 160.034546 1.425 161.042404 31.038 163.044876 0.103 163.058243 0.936 164.053406 1.048 165.061234 0.816 166.069168 0.67 167.086258 0.305 171.026962 4.175 172.034668 1.35 173.042618 2.71 173.520706 0.145 175.05809 0.417 176.053421 0.132 177.061157 0.271 178.032578 0.245 178.069168 34.118999 178.999084 2.486 179.017349 0.111 179.077011 5.408 181.016052 0.105 184.034973 1.273 185.042664 17.976 186.050446 7.139 187.057999 0.147 189.991333 0.502 190.069138 0.296 190.999069 1.16 191.076859 0.158 192.084824 8.782 193.014725 5.635 197.043091 0.282 198.050964 0.234 199.058258 0.788 201.073776 0.196 202.999237 1.471 203.077042 0.124 204.006943 3.511 205.014771 12.599 207.030334 0.231 210.050461 0.271 211.058411 10.827 212.042114 0.106 212.06633 4.63 212.089844 0.145 216.006943 0.335 216.990021 0.135 217.014984 9.785 218.979782 0.565 219.030502 89.547997 219.070084 0.351 219.080627 0.516 230.022675 0.745 231.030624 0.111 243.03093 0.341 245.046356 15.63 247.062271 0.13 276.052582 0.115 276.088776 9.599 END IONS BEGIN IONS TITLE=CCMSLIB00010133318 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133318 SCANS=3594 42.034008 0.249 44.049641 6.615 54.755718 0.194 54.759216 0.195 56.049652 0.555 58.065254 0.815 68.049652 0.164 69.019501 0.135 69.024155 0.114 70.056107 0.279 70.065216 51.130001 70.068878 0.854 70.072136 0.499 70.074249 0.381 70.07692 0.205 72.080772 0.139 82.065308 0.281 84.080917 1.351 85.010826 0.895 91.054962 0.145 94.0653 0.213 96.080948 10.614 96.086479 0.186 96.996086 0.136 97.010857 23.474001 97.025589 0.19 97.073807 0.216 97.088737 32.453999 97.094276 0.635 97.099983 0.221 97.103592 0.291 108.08094 0.24 111.026573 2.062 117.070061 0.128 121.011703 0.166 123.026527 3.799 126.037392 0.26 128.062531 0.301 134.019684 0.161 135.002014 0.378 135.026581 62.805 135.045334 0.406 135.050995 0.389 135.058029 0.209 137.042282 3.349 137.054489 0.119 140.053268 0.152 147.026779 2.217 149.042374 1.39 149.712936 0.141 152.053268 1.366 160.034363 0.176 161.042358 20.959 163.058014 0.863 164.053345 0.44 165.061066 0.624 166.069046 0.771 171.027054 0.892 172.034683 0.256 173.04245 1.231 175.05835 0.302 178.032272 0.322 178.039581 0.21 178.069031 42.174 178.098251 0.244 178.105545 0.29 178.11644 0.132 178.999008 1.535 179.076874 4.573 184.034958 0.167 185.042603 4.568 186.05043 1.462 190.99913 0.257 191.07666 0.22 192.084747 12.778 193.014603 2.87 199.057999 0.31 201.074188 0.2 202.999161 0.573 204.006729 0.597 205.014694 11.049 207.030472 0.346 211.058304 6.372 212.066132 1.65 217.014893 3.634 218.979706 0.659 218.990921 0.414 219.030334 100.0 219.080688 0.564 219.109177 0.146 230.022766 0.159 233.045563 0.198 243.031158 0.169 244.986038 0.18 245.046188 26.006001 247.061844 0.5 276.017426 0.456 276.031403 0.268 276.08847 61.337002 276.144836 0.383 276.159027 0.418 276.180176 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010133319 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133319 SCANS=3595 41.038773 0.287 42.034008 1.618 43.054398 0.21 44.049648 7.166 44.051517 0.081 44.979542 3.513 46.995167 0.165 51.023228 0.076 53.038734 1.601 54.034012 0.252 55.041824 0.28 55.054424 0.219 56.049622 6.288 56.05233 0.091 58.065273 0.487 58.995125 0.996 61.010677 0.09 65.038803 0.248 67.054337 0.679 68.049591 0.505 68.979546 0.397 69.057312 0.076 70.065224 36.476002 70.068947 0.573 70.072151 0.36 70.074203 0.28 70.076942 0.153 70.995132 0.799 72.08078 0.155 73.010864 0.125 77.038826 0.154 78.046547 0.141 79.054382 0.897 80.049591 0.266 81.05748 0.432 82.065269 1.273 84.080933 1.028 85.010803 1.863 89.039627 0.083 91.054382 13.087 91.059586 0.216 91.067795 0.115 93.057426 0.116 94.065338 0.643 94.995415 0.084 95.049385 0.663 95.073296 0.348 96.080971 13.948 96.086639 0.244 96.995956 0.538 97.010788 100.0 97.016296 1.851 97.022163 0.828 97.025467 0.803 97.02993 0.357 97.033813 0.164 97.038002 0.106 97.088684 7.586 97.094078 0.111 103.054344 0.278 105.044762 0.119 105.070076 0.19 108.0811 0.286 109.010872 1.434 110.018372 0.106 111.026558 6.432 115.054535 1.907 116.06237 0.255 117.070129 3.764 117.080437 0.069 121.010971 1.74 122.018791 0.159 123.026543 2.938 123.037308 0.071 124.021866 0.189 126.967438 0.514 127.054832 0.197 128.062347 12.658 128.074066 0.089 129.07019 1.087 131.073105 0.119 132.081268 0.215 134.007156 0.089 134.018814 2.556 135.026611 42.146 135.035767 0.639 135.045319 0.283 135.050934 0.281 137.042313 1.003 139.055344 0.122 141.070251 2.225 142.077911 0.163 144.081238 0.336 145.065109 0.505 145.08905 0.269 146.096664 0.365 147.013123 0.103 147.026703 4.573 148.034317 0.174 149.029587 0.202 149.042435 0.686 150.037903 0.235 151.045197 0.093 152.062515 1.451 152.983231 0.108 153.070129 0.604 155.061005 0.167 158.018631 0.115 158.096802 0.208 159.026718 0.61 159.104416 0.077 160.034561 4.661 161.042404 5.561 162.037918 0.181 163.045517 0.949 163.057693 0.069 164.053268 1.089 164.983612 0.136 165.070328 0.843 166.078186 0.437 167.08606 0.964 171.026825 12.518 172.034637 3.004 173.042542 3.087 173.521255 0.086 174.050598 0.131 175.058456 0.233 176.053299 0.383 176.983246 0.083 177.061188 0.207 177.991135 0.138 178.069534 5.689 178.999039 1.516 179.086044 0.638 183.026917 0.147 184.03479 16.513 184.072418 0.092 185.042618 13.037 186.05043 5.324 187.056778 0.093 189.99118 1.681 190.069138 0.189 190.998917 1.011 192.085114 0.185 193.014709 0.875 196.034271 0.127 197.042618 2.981 198.050552 0.25 199.05835 0.215 201.99118 0.085 202.999069 2.719 203.021469 0.077 204.006882 3.226 205.01503 0.271 209.042801 0.625 210.050629 0.765 211.05835 3.246 211.081909 0.082 212.066238 0.937 214.999542 0.118 216.00708 1.592 217.014893 6.206 219.030472 1.258 229.014954 0.851 230.022949 0.45 243.031509 0.091 245.046555 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010133320 PEPMASS=276.088 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=MCE-DRUG NAME=Tipepidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(=C(c2cccs2)c2cccs2)C1 INCHI=InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 INCHIAUX=JWIXXNLOKOAAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133320 SCANS=3596 41.038769 0.188 42.033985 0.787 44.049622 11.705 44.051594 0.136 44.97979 0.236 54.03421 0.107 54.755802 0.167 54.759083 0.184 55.054535 0.103 56.049614 2.012 58.065254 1.193 58.995075 0.413 68.049561 0.294 70.060257 0.221 70.065193 77.880997 70.069008 1.25 70.072197 0.763 70.073997 0.629 70.076912 0.323 70.995178 0.355 72.080963 0.283 73.010963 0.148 79.054398 0.197 81.057526 0.135 82.065285 0.851 84.08091 2.301 85.01078 2.474 91.054619 0.526 94.065269 0.546 95.073166 0.336 96.080948 13.48 96.086548 0.229 96.99604 0.322 97.010818 67.269997 97.016434 1.338 97.022644 0.479 97.025497 0.574 97.029709 0.218 97.088707 46.389 97.094467 0.857 97.100349 0.31 97.103371 0.363 97.107758 0.158 108.081047 0.587 109.010826 0.292 111.02655 4.787 115.054909 0.243 117.070107 0.587 121.010971 0.864 123.026527 5.8 126.037575 0.323 126.967133 0.263 128.062363 2.894 129.07045 0.134 132.081955 0.103 134.019196 0.392 135.026611 100.0 135.045547 0.538 135.050903 0.698 135.057953 0.335 135.071701 0.103 137.042297 3.239 137.054611 0.109 140.053406 0.139 146.096588 0.246 147.026718 4.174 147.040253 0.128 148.034424 0.15 149.042404 1.729 151.058029 0.229 152.053314 1.169 159.026932 0.435 159.10498 0.125 160.034546 1.425 161.042419 31.038 163.044876 0.103 163.058243 0.936 164.053406 1.048 165.061234 0.816 166.069168 0.67 167.086258 0.305 171.026962 4.175 172.034668 1.35 173.042618 2.71 175.05809 0.417 176.053421 0.132 177.061157 0.271 178.032578 0.245 178.069183 34.118999 178.999084 2.486 179.017349 0.111 179.077011 5.408 181.016052 0.105 184.034973 1.273 185.042679 17.976 186.050446 7.139 187.057999 0.147 189.991333 0.502 190.069138 0.296 190.999069 1.16 191.076859 0.158 192.084854 8.782 193.014725 5.635 197.043091 0.282 198.050964 0.234 199.058258 0.788 201.073776 0.196 202.999237 1.471 203.077042 0.124 204.006943 3.511 205.014786 12.599 207.030334 0.231 210.050461 0.271 211.058426 10.827 212.042114 0.106 212.06633 4.63 212.089844 0.145 216.006943 0.335 216.990021 0.135 217.014984 9.785 218.979782 0.565 219.030502 89.547997 219.070084 0.351 219.080627 0.516 230.022675 0.745 231.030624 0.111 243.03093 0.341 245.046356 15.63 247.062271 0.13 276.052582 0.115 276.088776 9.599 END IONS BEGIN IONS TITLE=CCMSLIB00010133321 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133321 SCANS=3597 41.038605 1.119 42.033859 1.094 50.015163 0.34 51.022968 3.49 52.030788 1.379 53.038471 23.348 53.041828 0.793 54.033852 0.46 55.054066 18.26 55.057217 0.56 56.013062 0.255 62.015079 0.243 63.022919 1.345 64.030762 0.331 65.038559 9.157 66.046371 0.373 67.041573 0.342 67.054138 2.826 68.049187 0.289 69.069695 0.82 70.028572 0.407 70.064827 0.317 75.022903 0.489 76.030754 0.253 77.025986 0.201 77.038551 1.777 78.033806 0.833 78.046379 4.127 79.041618 0.878 79.054031 6.838 80.049301 7.957 81.057312 0.304 81.069664 12.163 82.02861 0.316 82.064888 4.256 83.085304 2.352 89.038528 7.181 90.033813 0.14 90.046371 4.719 91.054192 24.122999 91.057182 0.388 92.049446 0.345 93.057274 1.954 93.069786 1.181 94.065079 30.294001 94.06781 0.357 94.072128 0.329 95.04908 3.215 95.072922 0.808 96.044319 1.315 96.080864 0.337 98.059898 0.581 102.033829 0.489 102.046333 0.288 103.041679 0.267 103.054184 0.46 104.049446 8.235 104.062012 0.147 105.044739 0.548 105.057304 3.683 105.069717 2.792 106.065048 1.0 107.072868 1.635 107.085526 0.208 108.044243 2.394 108.080688 0.936 109.052147 0.941 109.064796 0.301 110.059906 1.288 115.054214 2.445 116.049438 1.634 116.061951 0.169 117.057259 16.636 117.05941 0.204 117.069862 1.795 118.065079 10.006 119.072906 0.952 119.085419 1.093 120.044411 0.253 120.080719 4.248 121.08857 1.522 122.059944 2.886 123.067818 22.771999 123.070084 0.285 124.075653 0.636 126.046448 0.142 126.054939 0.967 128.062042 0.832 130.039993 0.267 130.065125 1.254 131.072922 0.228 132.044373 0.274 132.080765 1.445 133.088486 0.365 134.059967 0.465 134.096359 1.605 136.063568 0.297 136.075684 58.285 136.078232 0.475 136.081833 0.431 137.083481 3.577 142.06517 0.205 143.072998 0.655 144.08075 0.822 145.064743 0.356 145.101517 0.502 146.060074 0.869 146.096375 0.434 147.067856 6.132 147.104385 0.545 148.075699 2.646 149.083511 0.735 149.70575 0.232 149.712021 0.371 149.714874 0.452 149.717133 0.419 149.719376 0.374 149.727707 0.218 150.091354 1.261 160.075851 0.595 161.083633 0.827 162.091415 21.792999 162.127792 15.097 163.099503 0.585 173.524094 0.326 173.528229 0.261 176.107178 0.879 190.122894 1.861 208.087173 0.645 208.096573 0.531 208.133545 100.0 208.156784 0.295 208.170425 0.628 208.179596 0.73 END IONS BEGIN IONS TITLE=CCMSLIB00010133322 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133322 SCANS=3598 41.03849 1.111 42.033722 0.499 51.022816 0.321 53.038433 23.348 53.041828 0.793 55.054066 18.26 55.057217 0.56 56.013062 0.255 65.038445 0.623 67.041458 0.227 67.054008 2.435 68.049187 0.289 69.069695 0.82 70.028572 0.407 70.064827 0.317 77.038475 0.46 79.053986 6.838 80.049248 7.957 81.069656 12.163 82.028503 0.316 82.06488 4.256 83.085304 2.352 91.054024 3.181 93.057137 0.631 93.069672 1.181 94.064903 10.831 94.072128 0.329 95.048889 1.736 96.044159 1.315 96.080864 0.337 98.059898 0.581 103.054146 0.46 105.044891 0.353 105.057312 0.23 105.06971 2.792 106.064949 1.0 107.072784 1.471 108.044243 2.394 108.080597 0.936 109.052063 0.559 110.059837 1.288 117.057213 0.484 117.069893 0.923 118.064926 1.666 119.072815 0.392 119.08535 1.093 120.08065 2.805 121.088562 0.539 122.059891 2.886 123.067726 7.761 124.075638 0.636 126.054939 0.967 132.08075 0.687 133.088348 0.365 134.059967 0.465 134.096268 1.198 136.063568 0.297 136.075623 22.32 137.083466 2.964 144.080627 0.31 145.101517 0.502 146.096283 0.393 147.067795 1.969 147.104553 0.545 148.075714 2.646 149.083511 0.735 150.091354 1.261 160.075806 0.357 162.091446 8.967 162.127747 4.058 163.099625 0.585 173.524094 0.326 173.528229 0.261 176.107178 0.879 190.122894 1.861 208.087173 0.645 208.096573 0.531 208.133545 100.0 208.156784 0.295 208.170425 0.628 208.179596 0.73 END IONS BEGIN IONS TITLE=CCMSLIB00010133323 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133323 SCANS=3599 41.038467 4.759 42.033722 2.137 51.022816 1.374 53.038425 100.0 53.041828 3.397 55.054062 78.209999 55.057217 2.4 56.013062 1.091 65.038445 2.667 67.041458 0.972 67.054008 10.428 68.049187 1.239 69.069756 1.965 70.028587 1.508 77.038475 1.97 79.053986 29.285999 80.049248 34.078999 81.069664 30.371 82.028503 1.354 82.064857 9.3 83.085297 6.042 91.054016 13.625 93.057137 2.704 93.069672 4.523 94.064911 41.743 94.072128 1.408 95.04892 7.435 96.044151 5.632 103.054146 1.972 105.044891 1.513 105.057312 0.987 105.069725 6.42 106.06498 3.817 107.072762 5.013 108.044327 4.472 108.080597 3.596 109.052063 2.393 110.059799 4.397 117.057213 2.071 117.069832 3.955 118.064926 7.135 119.072815 1.679 119.085541 2.036 120.080666 8.885 121.088577 1.925 122.059921 4.34 123.067741 20.813999 124.075615 1.551 126.055176 2.407 132.080902 2.943 134.059906 1.99 134.096283 5.132 136.075638 95.596001 137.083466 10.6 144.080627 1.328 146.096283 1.685 147.067825 8.434 147.104477 1.399 148.075745 11.334 150.091293 5.292 160.075806 1.531 162.091492 38.405998 162.127991 3.276 163.099594 1.855 173.528229 1.118 176.107224 2.151 190.122955 6.122 208.133713 4.538 END IONS BEGIN IONS TITLE=CCMSLIB00010133324 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133324 SCANS=3600 53.03841 0.471 81.069588 1.226 82.06485 0.572 94.064827 0.756 105.069504 0.355 122.059669 0.663 123.067719 0.841 136.075729 0.695 162.127731 1.457 173.524094 0.326 190.122879 0.539 208.087173 0.645 208.096573 0.531 208.133514 100.0 208.170425 0.628 208.179596 0.73 END IONS BEGIN IONS TITLE=CCMSLIB00010133325 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133325 SCANS=3601 41.038548 1.88 53.038448 83.167999 55.054077 47.594002 67.054016 11.197 69.069656 4.021 70.028564 1.997 70.064827 1.553 79.053993 23.562 80.04924 35.811001 81.069656 59.648998 82.064896 20.870001 83.085304 11.533 91.054039 8.785 93.069679 5.792 94.064903 53.117001 95.04882 4.207 96.044167 4.84 96.080864 1.654 98.059898 2.851 105.069717 13.692 106.064934 4.903 107.0728 7.215 108.044205 11.74 108.080589 4.591 110.059875 6.315 117.07003 1.998 119.085266 5.361 120.080643 13.757 121.088547 2.645 122.059929 14.154 123.067719 38.057999 124.075645 3.118 126.054802 4.74 132.080521 2.408 133.088348 1.792 134.060043 1.666 134.096252 4.9 136.063568 1.456 136.075592 81.606003 137.083481 14.534 145.101517 2.462 147.067719 2.088 147.104599 2.674 148.075668 10.447 149.083511 3.604 150.0914 6.186 162.091385 31.355 162.127716 19.899 163.09964 2.871 176.107162 4.311 190.122864 9.128 208.133682 100.0 208.156784 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010133326 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133326 SCANS=3602 41.038479 4.759 42.033722 2.137 51.022816 1.374 53.038448 100.0 53.041393 3.397 53.042744 2.107 55.054077 78.209999 55.057217 2.4 55.058743 1.68 56.013062 1.091 65.038483 2.667 67.041458 0.972 67.054016 10.428 68.049187 1.239 69.069756 1.965 70.028587 1.508 77.038475 1.97 79.054008 29.285999 80.049286 34.078999 81.069687 30.371 82.028503 1.354 82.064911 9.3 83.085312 6.042 91.05407 13.625 93.057137 2.704 93.069748 4.523 94.064949 41.743 94.072128 1.408 95.049019 7.435 96.044197 5.632 103.054146 1.972 105.044891 1.513 105.057312 0.987 105.069778 6.42 106.065086 3.817 107.072815 5.013 108.044342 4.472 108.080666 3.596 109.05217 2.393 110.059853 4.397 117.057457 2.071 117.069878 3.955 118.064972 7.135 119.072815 1.679 119.085541 2.036 120.080757 8.885 121.088638 1.925 122.060013 4.34 123.067802 20.813999 124.075615 1.551 126.055176 2.407 132.080917 2.943 134.059906 1.99 134.096329 5.132 136.075699 95.596001 137.083557 10.6 144.080627 1.328 146.096283 1.685 147.067917 8.434 147.104477 1.399 148.075806 11.334 150.0914 5.292 160.075806 1.531 162.091583 38.405998 162.128143 3.276 163.099594 1.855 173.528229 1.118 176.107483 2.151 190.123138 6.122 208.133652 4.538 END IONS BEGIN IONS TITLE=CCMSLIB00010133327 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133327 SCANS=3603 53.038391 0.386 81.069603 1.171 82.064743 0.44 94.064812 0.756 105.069504 0.355 122.059647 0.663 123.067673 0.826 136.075668 0.695 162.127762 1.277 173.524094 0.326 190.122742 0.539 208.087204 0.645 208.096664 0.531 208.133514 100.0 208.170425 0.628 208.179596 0.73 END IONS BEGIN IONS TITLE=CCMSLIB00010133328 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133328 SCANS=3604 41.038548 1.88 53.038498 83.167999 55.054127 47.594002 67.054047 11.197 69.069664 4.021 70.028564 1.997 70.064827 1.553 79.054047 23.562 80.049301 35.811001 81.069695 59.648998 82.064934 20.870001 83.08535 11.533 91.0541 8.785 93.069778 5.792 94.064964 53.117001 95.048904 4.207 96.044258 4.84 96.080864 1.654 98.059868 2.851 105.069801 13.692 106.06498 4.903 107.072891 7.215 108.044281 11.74 108.080658 4.591 110.059982 6.315 117.07003 1.998 119.085297 5.361 120.080711 13.757 121.088547 2.645 122.059998 14.154 123.067802 38.057999 124.075867 3.118 126.054893 4.74 132.080521 2.408 133.088348 1.792 134.059891 1.666 134.096344 4.9 136.075668 81.606003 137.083557 14.534 145.101517 2.462 147.067719 2.088 147.104599 2.674 148.075775 10.447 149.083511 3.604 150.091522 6.186 162.091461 31.355 162.127792 19.899 163.09964 2.871 176.107117 4.311 190.122971 9.128 208.133759 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133329 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133329 SCANS=3605 40.018253 0.136 41.038582 3.259 42.033905 4.134 43.029137 0.082 43.054153 2.058 50.015163 1.821 51.022968 33.570999 51.025669 0.217 52.018223 1.036 52.030804 2.06 53.038609 0.363 54.033863 0.188 55.017929 0.145 56.049492 2.954 59.023941 0.9 59.060238 0.317 60.080555 0.182 64.018181 0.257 65.038528 1.909 66.033813 6.679 67.017792 0.271 67.029068 0.105 67.041656 0.113 68.01313 0.145 73.075829 1.063 76.018188 0.354 77.026031 0.162 78.033783 37.577999 78.035927 0.494 78.038628 0.561 78.041809 0.415 78.044258 0.252 79.038895 0.098 79.041588 33.855 79.043732 0.44 79.046585 0.754 79.049728 0.507 79.052162 0.364 80.049332 8.626 80.055176 0.164 82.028755 0.391 84.044388 0.23 92.036911 0.275 92.049416 1.713 93.044716 10.564 93.047417 0.124 94.028755 0.271 94.052628 0.222 95.060257 0.325 96.044334 1.86 101.002922 0.568 101.070816 2.23 102.006248 0.408 104.036903 0.134 105.044617 0.367 106.028702 9.63 107.036545 5.117 107.038834 0.084 108.044289 2.486 109.052086 3.732 109.063293 0.207 111.031425 2.372 119.023994 0.15 119.06041 0.118 120.055626 10.13 120.058151 0.093 120.065521 0.175 121.030067 0.112 121.034462 0.479 121.039612 100.0 121.042099 1.517 121.044594 0.836 121.047981 0.754 121.050575 0.076 121.055031 0.503 121.059761 0.337 121.066071 0.204 123.055199 3.381 124.062988 0.19 136.050629 1.009 137.034515 0.475 137.05838 11.468 138.059921 0.377 138.066177 89.733002 138.071121 0.614 138.076019 1.235 138.090958 0.707 138.098419 0.265 173.528946 0.234 180.113449 35.68 END IONS BEGIN IONS TITLE=CCMSLIB00010133330 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133330 SCANS=3606 41.038521 3.632 42.033794 1.211 43.054153 2.294 50.015118 0.343 51.022842 8.292 51.025669 0.242 52.01812 0.319 52.030758 0.256 53.038532 0.359 56.049351 1.909 59.023819 0.753 59.060238 0.353 60.080555 0.202 65.038422 1.899 66.033661 2.701 67.017662 0.199 73.075829 1.185 78.033653 29.164 78.038628 0.625 78.041809 0.463 78.044258 0.281 79.041481 37.728001 79.046585 0.84 79.049728 0.565 79.052162 0.406 80.049255 9.613 80.055176 0.183 92.049294 1.909 93.044571 8.691 94.052765 0.183 95.060257 0.362 96.04422 2.073 101.002922 0.634 101.070816 2.485 102.006248 0.455 105.044533 0.409 106.02858 8.581 107.03643 2.449 108.044273 2.77 109.052078 4.159 109.062836 0.186 111.031372 2.644 120.05555 9.229 120.065521 0.195 121.039513 53.284 121.048119 0.84 121.055275 0.561 121.059761 0.376 121.066071 0.228 123.055183 3.768 124.062988 0.211 136.050705 0.599 137.034409 0.529 137.05835 12.78 138.066147 100.0 138.076248 1.377 138.090958 0.788 138.098419 0.296 173.528946 0.261 180.113449 39.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010133331 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133331 SCANS=3607 41.038536 9.628 42.033794 3.209 43.054169 6.079 50.015118 0.908 51.022839 21.978001 51.025669 0.641 52.01812 0.845 52.030758 0.679 53.038532 0.951 56.049377 5.061 59.023842 1.5 59.060238 0.937 65.038429 5.032 66.033661 7.16 67.017662 0.527 73.075943 0.957 78.033653 77.301003 78.038628 1.656 78.041809 1.226 78.044258 0.744 79.041473 100.0 79.046585 2.227 79.049728 1.498 79.052162 1.075 80.049294 25.48 92.049339 4.235 93.044579 23.035999 94.052765 0.485 95.060234 0.959 96.044212 5.495 105.044533 1.083 106.028603 16.882 107.036453 6.492 108.044296 7.343 109.052147 3.45 109.062836 0.492 111.031395 7.007 120.055565 9.892 120.065521 0.517 121.039536 62.442001 121.048088 1.15 123.055389 1.414 136.050705 1.588 137.034409 1.402 137.058365 4.978 138.066208 5.825 173.528946 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010133332 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133332 SCANS=3608 41.038498 2.15 43.054138 3.041 51.02293 0.509 56.049324 1.541 59.023804 1.139 60.080555 0.306 65.038338 0.352 73.075798 1.791 78.033638 6.073 79.041473 7.616 80.049232 13.006 80.055176 0.277 92.049263 2.886 93.044479 1.358 95.06028 0.491 96.04425 0.49 101.002922 0.448 101.070854 1.793 106.028557 12.972 107.036407 3.304 108.044258 2.317 109.052063 6.287 111.031219 0.508 120.055542 13.952 121.039497 80.551003 121.048149 1.27 121.055275 0.848 121.059761 0.568 121.066071 0.344 123.055176 5.328 137.058334 19.319 138.066147 100.0 138.076294 1.551 138.091019 0.803 180.113449 10.19 END IONS BEGIN IONS TITLE=CCMSLIB00010133333 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133333 SCANS=3609 41.038494 0.665 43.054153 0.775 56.049313 0.546 73.075821 0.927 78.033707 0.675 79.041664 1.069 80.04924 5.499 92.049255 0.666 101.002922 0.634 101.070793 2.485 102.006248 0.455 106.02858 3.401 107.036415 0.699 108.044243 0.746 109.052078 3.128 120.055557 3.317 121.039513 34.431 121.048088 0.499 123.055161 3.768 124.062988 0.211 137.05835 7.108 138.066147 100.0 138.076202 1.377 138.090927 0.788 138.098419 0.296 180.113449 39.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010133344 PEPMASS=342.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=N-acetylsphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1 INCHIAUX=BLTCBVOJNNKFKC-QUDYQQOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133344 SCANS=3620 41.038651 1.989 42.033924 0.454 43.017929 0.197 43.054302 1.858 44.04958 0.178 53.038628 0.264 54.03389 0.379 55.054256 5.032 56.049488 3.522 57.069893 2.772 60.044376 3.888 65.038597 1.613 66.067436 0.221 67.041664 3.684 67.054214 2.604 68.049469 0.357 69.069839 1.532 70.065109 0.815 71.085526 1.038 77.038589 0.992 79.02124 0.199 79.054207 6.333 80.049484 3.514 81.057304 6.11 81.069839 2.024 82.065094 48.710999 82.067276 0.941 83.049126 2.491 83.085472 1.063 84.044296 0.581 85.10112 0.303 91.054237 1.8 93.06987 3.225 94.065147 4.407 95.049149 1.078 95.07296 18.888 95.085503 1.376 96.080765 9.289 97.064781 0.302 97.101173 0.531 102.054901 1.119 105.070007 0.189 107.085472 1.691 108.080803 3.208 109.088623 0.955 109.101173 0.922 110.096352 0.803 121.101143 2.394 122.096458 0.251 123.116714 0.6 135.116852 1.995 137.132339 0.394 149.132507 0.746 149.711838 0.587 149.713959 0.623 149.716431 1.214 149.72168 0.498 173.520844 0.374 173.523651 0.547 173.526382 0.315 211.205978 0.753 247.24231 4.662 252.268738 5.065 264.247284 0.314 264.251862 0.457 264.262085 0.186 264.268799 100.0 264.281799 0.411 264.2854 0.655 265.252808 2.624 282.27948 1.5 294.279663 6.938 306.27951 24.344 324.289917 16.021999 END IONS BEGIN IONS TITLE=CCMSLIB00010133345 PEPMASS=342.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=N-acetylsphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1 INCHIAUX=BLTCBVOJNNKFKC-QUDYQQOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133345 SCANS=3621 55.054123 2.334 56.049416 3.468 57.069832 1.298 60.044369 9.083 67.054199 2.292 69.069733 1.762 79.054138 3.125 81.069794 2.331 82.064987 11.62 83.085373 1.181 93.069839 2.341 95.072815 1.743 95.085518 3.215 96.08075 3.548 97.10125 1.241 102.054901 2.614 107.085266 1.255 109.101204 2.154 121.10112 5.593 123.116638 1.402 135.116867 4.66 137.132339 0.921 149.132538 1.743 149.711838 1.37 149.72168 1.163 173.520844 0.874 211.205978 1.76 247.24231 10.889 252.268692 4.331 264.26889 100.0 265.252808 4.759 282.27948 3.504 294.279694 16.207001 306.279449 56.865002 324.289917 37.425999 END IONS BEGIN IONS TITLE=CCMSLIB00010133346 PEPMASS=342.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=N-acetylsphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1 INCHIAUX=BLTCBVOJNNKFKC-QUDYQQOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133346 SCANS=3622 60.044044 5.718 121.100952 5.1 135.116776 4.06 149.72168 5.587 173.520844 4.196 252.26918 4.852 264.26886 100.0 294.279877 7.224 306.279327 15.841 324.291534 4.182 END IONS BEGIN IONS TITLE=CCMSLIB00010133347 PEPMASS=342.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=N-acetylsphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1 INCHIAUX=BLTCBVOJNNKFKC-QUDYQQOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133347 SCANS=3623 55.054123 20.087 56.049416 29.844999 57.069832 11.168 60.04443 8.789 67.054131 16.573 69.069733 15.164 79.054039 26.893999 81.069778 15.918 82.064987 100.0 93.069725 11.739 95.072815 14.997 95.085487 8.184 96.08075 30.534 149.711838 11.791 264.269592 35.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010133348 PEPMASS=342.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=N-acetylsphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O INCHI=InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1 INCHIAUX=BLTCBVOJNNKFKC-QUDYQQOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133348 SCANS=3624 60.044403 9.083 67.05426 2.292 79.054253 2.835 81.069809 2.331 83.085373 1.181 93.069908 2.341 95.085526 3.215 97.10125 1.241 102.054901 2.614 107.085266 1.255 109.101204 2.154 121.101151 5.593 123.116638 1.402 135.116882 4.66 137.132339 0.921 149.132538 1.743 211.205978 1.76 247.24231 10.889 252.268585 4.331 264.26886 100.0 265.252808 4.759 282.27948 3.504 294.279663 16.207001 306.279449 56.865002 324.289886 37.425999 END IONS BEGIN IONS TITLE=CCMSLIB00010133349 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=MCE-DRUG NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)[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@@]21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133349 SCANS=3625 43.017799 29.038 55.054325 3.359 61.028297 5.283 65.038567 7.21 67.054054 4.767 69.03347 4.146 69.069862 1.822 74.015083 2.557 75.022903 1.56 76.030731 2.571 77.038498 7.529 78.046394 6.364 79.054176 5.463 81.069702 6.441 87.022903 3.27 91.054192 24.381001 93.069717 8.854 95.049049 7.3 95.08532 7.018 98.015091 4.093 101.023148 9.048 102.046394 7.581 103.054153 6.874 104.061996 7.355 105.069839 12.092 107.04911 9.385 107.085365 16.493999 109.064598 4.322 111.022881 3.077 113.038483 1.997 115.054184 8.22 117.069847 8.079 119.085564 18.002001 121.064743 27.823999 121.101044 6.04 122.015129 1.642 125.038467 1.601 126.046394 9.378 127.054123 1.725 128.062057 39.903999 129.069901 2.138 131.049133 15.282 131.085648 9.673 132.056961 19.208 133.064987 3.318 133.101318 4.698 135.080429 13.579 137.096191 4.967 139.054199 3.759 141.069839 6.718 143.085495 8.368 145.064789 11.971 145.10141 4.698 147.080536 100.0 149.038696 1.702 149.096252 14.617 149.714203 6.894 149.717407 6.494 150.046402 20.226 151.05426 7.701 151.111572 4.608 152.062088 61.702999 153.070007 6.814 153.0914 6.528 155.060226 2.083 155.085526 3.453 158.073502 4.026 159.080597 16.927 161.038605 1.724 161.096252 15.405 163.054214 9.982 164.062103 2.173 165.069962 2.966 169.064865 5.879 170.072678 3.705 171.080643 44.592999 172.088287 2.005 173.096375 17.188999 173.523361 6.372 173.526154 4.711 174.046555 3.511 175.054504 1.861 176.062225 32.269001 177.070007 7.791 177.0914 10.533 178.077881 44.713001 179.085724 10.388 181.064987 4.261 181.10173 3.536 183.080643 3.473 185.096344 15.359 187.075882 10.824 187.112228 6.084 189.06987 2.134 191.08551 1.62 193.1017 3.497 194.109573 3.308 195.081146 3.705 195.101944 4.905 196.088089 4.468 197.096542 7.651 202.077927 7.629 203.085526 2.282 204.094055 5.445 208.089218 6.026 209.097061 6.725 209.132721 7.272 210.104492 5.051 211.112411 14.822 212.119873 3.56 213.128204 7.327 215.086121 1.574 219.117172 5.235 221.096878 5.86 222.104614 15.013 223.112259 7.821 225.128326 13.397 226.078018 15.501 227.0858 6.375 227.143646 28.479 228.093704 5.793 229.101395 3.722 231.080933 3.29 232.088333 1.61 233.096268 2.388 235.11232 12.342 236.119629 3.81 237.127808 66.250999 238.099121 1.709 239.085648 3.06 239.143509 12.1 241.12233 3.877 243.116943 1.748 245.096313 2.363 246.104126 2.503 247.111908 1.718 248.119568 3.672 249.127533 5.561 251.143616 6.013 253.123383 6.571 253.159607 11.595 255.138748 6.149 261.127777 4.28 262.135498 1.81 263.143982 6.038 267.13913 4.225 267.175385 3.464 275.144379 5.115 276.151733 3.752 277.159882 13.202 279.175171 8.919 281.190918 7.419 291.17514 25.309999 295.171112 3.355 301.15976 11.807 307.169739 3.501 309.186249 26.077999 319.170593 21.957001 327.195068 5.023 337.181824 14.748 355.189758 7.413 379.191223 3.397 397.201447 6.073 END IONS BEGIN IONS TITLE=CCMSLIB00010133350 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=MCE-DRUG NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)[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@@]21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133350 SCANS=3626 43.017799 50.403 55.054325 5.831 61.028297 9.171 67.054054 8.274 69.03347 7.197 79.054169 9.482 81.069702 11.18 91.054161 15.047 93.069695 15.369 95.048973 7.749 95.08532 12.181 101.023148 15.705 105.069839 20.99 107.085365 28.629 109.064598 7.501 117.069756 6.424 119.085564 30.957001 121.064713 48.296001 121.101044 10.485 128.062073 6.525 131.085648 16.791 133.064987 5.759 133.101318 8.155 135.080429 23.57 137.096191 8.621 141.069794 5.79 143.085358 11.99 145.064789 20.778999 145.10141 8.154 147.080521 100.0 149.096252 25.372 149.713516 7.561 151.111572 7.998 153.0914 11.331 155.085526 5.993 158.073502 6.989 159.080597 29.381001 161.096252 26.74 171.080765 42.220001 173.096375 29.837 173.5224 9.88 177.0914 18.282 179.086014 10.502 181.10173 6.138 183.08075 6.028 185.096375 26.659 187.075882 18.788 187.112228 10.56 193.1017 6.07 194.109573 5.743 195.081146 6.432 195.101944 8.514 196.088089 7.756 197.096756 13.281 204.094055 9.451 208.089218 10.46 209.097061 11.673 209.132645 6.419 210.104492 8.767 211.112411 25.726999 212.119873 6.179 213.128204 12.718 221.096878 10.172 222.104752 26.059 223.112259 13.575 225.128326 23.254 227.143784 49.433998 235.112289 21.424 237.128082 79.589996 239.143509 21.004 241.12233 6.729 248.119568 6.374 249.127686 9.653 251.143616 10.438 253.123383 11.406 253.159607 20.127001 255.138748 10.673 261.127747 6.166 263.143982 10.48 267.13913 7.333 267.175385 6.013 275.144379 8.879 276.152435 6.373 277.159882 22.916 279.175171 15.481 281.190918 12.878 291.175659 35.084 295.171112 5.823 301.15976 20.493999 307.169739 6.078 309.186249 45.265999 319.170593 38.112 327.195068 8.718 337.181824 25.6 355.189758 12.867 379.191223 5.896 397.201447 10.541 END IONS BEGIN IONS TITLE=CCMSLIB00010133351 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=MCE-DRUG NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)[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@@]21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133351 SCANS=3627 43.017803 56.319 55.054325 6.516 67.054054 9.245 69.03347 8.041 79.054169 10.595 81.069702 12.492 91.054161 16.813 93.069695 17.173 95.048973 8.659 95.085274 13.611 105.069839 23.452999 107.085335 31.989 109.064598 8.382 117.069756 7.178 119.085487 34.59 121.064705 53.964001 121.100975 9.028 128.062073 7.291 131.085541 18.761 133.064987 6.435 133.101501 9.112 135.080399 23.323 141.069794 6.47 143.085358 13.397 145.064789 23.218 145.10141 9.111 147.080521 100.0 149.09642 12.41 149.712982 8.448 155.085526 6.697 158.073502 7.809 159.080627 32.830002 161.096512 17.934 171.080734 47.175999 173.096451 26.392 179.086014 11.735 181.10173 6.859 183.08075 6.735 185.096405 29.788 187.076065 7.924 193.1017 6.782 194.109573 6.417 195.081146 7.186 196.088089 8.666 197.096603 14.84 204.094055 10.56 208.089218 11.688 209.097061 13.043 209.132645 7.173 210.104492 9.796 211.112152 15.033 212.119873 6.904 221.096786 11.366 222.104752 29.118 223.112137 11.681 225.128693 12.093 235.112259 20.461 237.127945 16.781 248.119568 7.122 249.128113 7.058 263.143616 7.177 END IONS BEGIN IONS TITLE=CCMSLIB00010133352 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=MCE-DRUG NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)[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@@]21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133352 SCANS=3628 43.017818 25.07 61.028297 9.171 95.085411 5.98 101.02314 14.79 107.085449 22.462 119.085762 11.375 121.064751 12.868 121.101189 10.485 131.085938 6.21 133.101379 7.88 135.08046 23.57 137.096207 7.114 147.080551 100.0 149.096283 25.372 153.091324 11.331 159.080658 23.804001 161.096176 26.74 171.080765 33.208 173.096375 29.837 177.091583 18.282 185.096649 26.233 187.075775 18.788 187.11235 10.56 197.09671 9.473 211.11261 25.726999 213.128311 12.718 221.097107 7.528 223.112595 13.575 225.128128 23.254 227.143951 49.433998 235.112274 21.424 237.128128 79.589996 239.143478 21.004 241.122757 6.729 249.127411 9.653 251.143646 9.663 253.123672 10.559 253.159592 20.127001 255.138687 10.673 261.127747 6.166 263.144623 10.48 267.175385 6.013 275.143616 8.805 276.152435 6.373 277.160156 22.916 279.174835 12.007 291.175781 35.084 301.160034 15.62 309.186768 15.896 319.170776 21.382999 337.182312 12.551 END IONS BEGIN IONS TITLE=CCMSLIB00010133353 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=MCE-DRUG NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)[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@@]21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133353 SCANS=3629 43.017746 15.181 101.023155 22.569 107.085297 16.795 121.100914 9.832 133.101074 10.86 135.080414 20.25 137.096191 12.388 147.08049 100.0 149.096115 31.671 149.714142 9.187 151.111572 11.493 153.091522 10.738 159.080368 17.715 161.096146 31.257 171.080811 29.156 173.096298 29.462999 173.5224 14.197 177.091187 23.77 185.095932 25.056 187.075943 22.107 187.112076 11.627 195.101944 12.235 197.097198 8.339 211.11232 23.669001 213.128098 18.006001 221.096771 10.82 223.111801 10.786 225.128357 17.975 227.14357 55.125 235.11235 23.539 237.128052 87.515999 239.143585 14.704 241.121857 8.957 251.1436 15.0 253.123108 16.389999 253.159622 19.0 255.13884 12.393 263.14328 8.807 267.13913 10.538 275.145111 12.759 277.159454 22.285999 279.175446 22.246 281.190918 18.506001 291.175507 45.695999 295.171112 8.368 301.159546 29.450001 307.169739 8.734 309.186066 65.046997 319.170502 54.766998 327.195068 12.528 337.18158 36.786999 355.189758 18.49 379.191223 8.473 397.201447 15.147 END IONS BEGIN IONS TITLE=CCMSLIB00010133354 PEPMASS=447.175 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=MCE-DRUG NAME=CVT-6883 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O INCHI=InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) INCHIAUX=KOYXXLLNCXWUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133354 SCANS=3630 44.049469 17.572001 56.049351 6.534 83.060211 43.550999 140.043411 5.48 141.050964 8.983 149.713593 5.342 149.715652 16.716 149.718094 9.365 159.041656 56.673 162.072113 5.643 166.046539 4.506 173.051193 2.632 173.518448 6.723 173.521835 5.853 173.524292 8.765 173.526779 4.4 173.530838 6.335 201.046204 9.883 201.083435 6.358 229.077332 6.644 232.068604 6.986 252.074448 15.934 264.074768 5.153 302.10434 9.043 314.085693 38.778 322.11084 11.167 334.090759 6.094 340.064941 9.488 342.116608 24.589001 357.091095 6.763 362.123474 25.242001 365.116821 6.619 377.098816 11.285 385.124512 8.029 405.129974 12.485 419.146606 4.87 447.175537 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133355 PEPMASS=447.175 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=MCE-DRUG NAME=CVT-6883 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O INCHI=InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) INCHIAUX=KOYXXLLNCXWUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133355 SCANS=3631 44.049419 17.572001 56.049252 6.534 83.06015 43.550999 140.043411 5.48 141.050964 8.983 159.041595 56.673 162.072556 5.643 166.046539 4.506 173.518448 6.723 173.530838 6.335 201.046219 9.883 201.083435 6.358 229.077332 6.644 232.06868 6.986 252.074448 15.934 264.075012 5.153 302.10434 9.043 314.085785 38.778 322.111389 11.167 334.090759 6.094 340.065125 9.488 342.117126 13.374 357.091095 6.763 362.123566 25.242001 365.116821 6.619 377.098816 11.285 385.124512 8.029 405.129974 12.485 419.146606 4.87 447.175537 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133356 PEPMASS=447.175 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=MCE-DRUG NAME=CVT-6883 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O INCHI=InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) INCHIAUX=KOYXXLLNCXWUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133356 SCANS=3632 44.049397 31.007 56.049252 11.53 83.06012 76.846001 140.043411 9.669 141.050964 15.851 159.041595 100.0 162.072556 9.958 166.046539 7.951 173.530914 10.605 201.046036 17.438999 201.083435 11.219 232.06868 12.327 252.074448 28.115 264.075012 9.093 302.10434 15.957 314.085754 68.424004 334.090851 10.753 340.065125 16.742001 342.117218 13.039 357.091156 10.802 362.123199 12.395 END IONS BEGIN IONS TITLE=CCMSLIB00010133358 PEPMASS=447.175 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=MCE-DRUG NAME=CVT-6883 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O INCHI=InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) INCHIAUX=KOYXXLLNCXWUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133358 SCANS=3634 44.049469 28.533001 83.060219 66.439003 159.041626 40.450001 173.530762 25.099001 201.046432 32.681999 229.077332 26.320999 314.085968 41.226002 322.111389 44.241001 334.090668 21.488001 342.117065 52.980999 357.091034 26.794001 362.123657 100.0 365.116821 26.224001 377.098816 44.705002 385.124512 31.806999 405.129974 49.462002 419.146606 19.295 447.177277 22.408001 END IONS BEGIN IONS TITLE=CCMSLIB00010133359 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133359 SCANS=3635 41.026093 0.217 42.033913 0.504 44.049541 0.253 46.804153 0.235 51.022987 0.233 54.033855 0.351 55.054363 0.154 56.049496 9.677 57.069901 0.997 63.022972 0.384 65.038597 2.287 68.049347 4.045 69.044563 1.369 70.065041 0.562 74.096375 0.269 79.053993 0.406 80.049324 0.59 81.044601 0.742 82.05246 0.487 82.065163 0.2 83.06028 1.871 84.068146 1.939 85.076004 1.442 89.03862 0.379 91.054253 12.868 92.049454 15.929 92.051987 0.185 93.057274 1.612 94.065056 6.224 95.049248 0.143 95.06041 0.33 96.044441 2.524 97.05233 0.217 97.075905 100.0 97.078781 0.244 97.082558 1.578 97.087257 1.377 97.090385 0.953 98.060089 0.293 98.083733 5.73 102.046516 0.14 105.033539 0.161 105.069916 0.936 106.065071 1.628 107.048828 0.432 109.076004 0.771 110.060089 0.258 112.075722 0.335 112.112038 0.595 115.054291 11.986 116.062103 0.534 117.069939 19.124001 117.072212 0.234 121.03952 0.912 121.076012 4.649 122.083626 0.388 123.091652 5.699 124.099556 1.123 128.062149 0.638 128.081818 0.712 129.069931 2.67 131.085617 1.16 132.080658 1.619 133.064804 9.786 133.0755 0.332 135.091537 0.473 137.058533 0.261 138.065933 0.334 143.085648 0.926 145.06488 8.154 145.076263 0.195 145.101196 0.421 147.091751 1.683 149.700256 0.156 149.706711 0.315 149.715439 1.304 149.71814 0.609 149.719543 0.385 149.72583 0.354 149.731995 0.187 157.064941 2.121 159.091812 0.144 160.112198 0.591 161.096161 0.428 167.105865 0.272 171.080582 0.997 173.519867 0.664 173.522491 0.659 173.524628 0.725 173.526764 0.742 174.091019 3.42 174.102859 8.064 175.07579 7.332 175.110733 2.707 176.113754 0.141 176.118393 20.306 180.113327 2.554 184.144363 0.376 187.111633 0.152 188.107132 11.822 188.11853 0.168 189.091156 0.275 190.122223 0.352 192.102249 3.938 201.126419 0.269 206.118073 2.478 214.134415 0.761 221.139908 0.332 223.168823 0.331 244.133316 0.292 246.149185 0.416 271.144562 1.05 271.168152 0.182 272.152496 6.794 273.160095 0.402 277.202728 7.379 306.150696 0.424 315.217926 1.723 320.165009 1.973 324.159515 1.062 338.174866 1.403 364.201904 4.7 403.225311 0.782 421.236237 13.594 465.28653 3.211 495.274445 0.417 513.286804 0.826 596.36145 0.608 614.371216 2.812 END IONS BEGIN IONS TITLE=CCMSLIB00010133360 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133360 SCANS=3636 56.049358 2.698 65.038574 0.313 68.049294 4.045 69.044495 1.369 70.064987 0.562 79.053993 0.406 80.049294 0.59 81.04438 0.457 82.052345 0.44 83.060173 1.871 84.068024 0.652 91.054138 1.96 92.049339 5.374 93.057198 1.129 94.064957 5.09 95.06044 0.33 97.075874 100.0 97.082558 1.578 97.087257 1.377 97.090385 0.953 98.060089 0.293 98.083687 5.73 105.069916 0.936 106.065041 1.628 107.048828 0.432 112.112038 0.595 115.054192 0.942 117.069817 2.099 121.03952 0.912 121.075996 4.649 122.08345 0.388 123.091652 5.699 124.099556 1.123 129.069946 2.67 131.085617 1.16 132.080658 1.619 133.064804 9.786 133.075089 0.332 135.091537 0.473 137.058533 0.261 138.065933 0.334 143.085724 0.926 145.064957 2.168 145.101135 0.333 147.092026 0.639 149.719543 0.385 157.064957 2.121 161.096161 0.428 167.105865 0.272 171.080612 0.997 173.519867 0.664 173.524948 0.725 173.527725 0.742 174.090973 3.42 174.103088 4.56 175.075806 7.332 175.110809 2.707 176.118607 3.437 180.113327 2.554 184.14418 0.358 188.107101 11.822 189.091156 0.275 190.122223 0.352 192.102371 3.938 206.118073 2.478 214.134445 0.761 221.139954 0.332 223.168823 0.331 271.144348 0.47 272.152924 2.518 273.160095 0.402 277.20282 7.379 306.150696 0.424 315.217926 1.723 320.165009 1.973 338.174866 1.403 364.201965 4.7 403.22525 0.782 421.236298 10.491 465.28653 3.211 495.274445 0.417 513.286804 0.826 596.36145 0.608 614.371216 2.812 END IONS BEGIN IONS TITLE=CCMSLIB00010133361 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133361 SCANS=3637 56.049339 2.698 65.038574 0.313 68.049294 4.045 69.044495 1.369 70.064987 0.562 79.053993 0.406 80.049294 0.59 81.04438 0.457 82.052345 0.44 83.060173 1.871 84.068024 0.652 91.054138 1.96 92.049339 5.374 93.057198 1.129 94.064949 5.09 95.06044 0.33 97.075874 100.0 97.082558 1.578 97.087257 1.377 97.090385 0.953 98.060089 0.293 98.083694 5.73 105.069916 0.936 106.065041 1.628 107.048828 0.432 112.112038 0.595 115.054192 0.942 117.069817 2.099 121.03952 0.912 121.075996 4.649 122.08345 0.388 123.091652 5.699 124.099556 1.123 129.069946 2.67 131.085617 1.16 132.08075 1.619 133.064819 9.786 133.075089 0.332 135.091537 0.473 137.058533 0.261 138.065933 0.334 143.085724 0.926 145.064957 2.168 145.101135 0.333 147.092026 0.639 149.719543 0.385 157.064957 2.121 161.096161 0.428 167.105865 0.272 171.080612 0.997 173.527328 0.742 174.090973 3.42 174.103333 4.56 175.075806 7.332 175.11084 2.707 176.118698 3.437 180.113266 0.577 188.107742 0.851 189.091156 0.275 190.122223 0.352 192.102402 3.938 206.118332 2.478 214.134827 0.761 223.168823 0.331 271.144348 0.47 272.153412 2.427 306.150696 0.424 421.2388 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010133362 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133362 SCANS=3638 56.049465 3.954 94.065041 4.993 97.075943 8.007 98.083611 3.662 132.08046 6.608 133.064651 10.027 173.520081 5.619 173.528214 5.215 174.102646 21.399 175.110657 4.75 176.118408 13.489 180.113174 20.264999 184.14418 3.025 188.10704 100.0 192.101974 2.655 206.117722 15.738 214.133698 3.192 221.139954 2.81 272.152435 21.299999 273.160095 3.399 277.202637 62.417999 315.217926 14.572 320.164642 16.691 338.174866 11.869 364.201691 39.756001 403.22525 6.614 421.236053 88.740997 465.28537 23.323 495.274445 3.524 513.286743 6.987 614.367065 5.164 END IONS BEGIN IONS TITLE=CCMSLIB00010133363 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133363 SCANS=3639 173.519608 15.983 173.524948 22.591 180.113495 79.516998 188.107224 44.629002 277.203339 89.626999 320.166382 16.326 364.203735 23.072001 421.237793 27.249001 465.287506 100.0 513.286865 17.597 596.36145 18.926001 614.372131 87.571999 END IONS BEGIN IONS TITLE=CCMSLIB00010133364 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133364 SCANS=3640 56.049339 2.698 65.038574 0.313 68.049278 4.045 69.044495 1.369 70.064987 0.562 79.053993 0.406 80.049294 0.59 81.04438 0.457 82.052345 0.44 83.060173 1.871 84.068024 0.652 91.054138 1.96 92.049339 5.374 93.057198 1.129 94.064957 5.09 95.06044 0.33 97.075874 100.0 97.082558 1.578 97.087257 1.377 97.090385 0.953 98.060089 0.293 98.083694 5.73 105.069916 0.936 106.065041 1.628 107.048828 0.432 112.112038 0.595 115.054192 0.942 117.069817 2.099 121.03952 0.912 121.075996 4.649 122.08345 0.388 123.091667 5.699 124.099556 1.123 129.069946 2.67 131.085617 1.16 132.08075 1.619 133.064835 9.786 133.075089 0.332 135.091537 0.473 137.058533 0.261 138.065933 0.334 143.085724 0.926 145.064957 2.168 145.101135 0.333 147.092026 0.639 157.064957 2.121 161.096161 0.428 167.105865 0.272 171.080612 0.997 173.527328 0.742 174.090973 3.42 174.103333 4.56 175.075806 7.332 175.11084 2.707 176.118698 3.437 180.113266 0.577 188.107742 0.851 189.091156 0.275 190.122223 0.352 192.102402 3.938 206.118332 2.478 214.134827 0.761 223.168823 0.331 271.144348 0.47 272.153412 2.427 306.150696 0.424 421.2388 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010133365 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133365 SCANS=3641 56.049465 3.954 94.065041 4.993 97.075943 8.007 98.083611 3.662 132.08046 6.608 133.064651 10.027 173.520081 5.619 174.102646 21.399 175.110657 4.75 176.118408 13.489 180.113174 20.264999 184.14418 3.025 188.107025 100.0 192.101974 2.655 206.117722 15.738 214.133698 3.192 221.139954 2.81 272.152435 21.299999 273.160095 3.399 277.202637 62.417999 315.217926 14.572 320.164642 16.691 338.174866 11.869 364.201691 39.756001 403.22525 6.614 421.235962 88.740997 465.28537 23.323 495.274445 3.524 513.286743 6.987 614.367065 5.164 END IONS BEGIN IONS TITLE=CCMSLIB00010133366 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=indinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 INCHIAUX=CBVCZFGXHXORBI-PXQQMZJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133366 SCANS=3642 173.524948 22.591 180.113495 79.516998 188.107224 44.629002 277.203339 89.626999 320.166382 16.326 364.203735 23.072001 421.237793 27.249001 465.287506 100.0 513.286865 17.597 596.36145 18.926001 614.372131 87.571999 END IONS BEGIN IONS TITLE=CCMSLIB00010133367 PEPMASS=124.016 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=MCE-DRUG NAME=3-Chloro-L-alanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCl)C(=O)O INCHI=InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=ASBJGPTTYPEMLP-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133367 SCANS=3643 42.033798 2.786 42.035995 0.061 43.041622 2.062 43.043827 0.061 78.004372 0.4 78.010254 100.0 78.015411 1.99 78.018288 1.656 78.020699 1.045 78.023903 0.398 78.026939 0.239 78.029984 0.16 78.033096 0.089 100.503326 0.08 124.0159 4.454 124.024689 0.062 124.086792 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010133368 PEPMASS=124.016 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=MCE-DRUG NAME=3-Chloro-L-alanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCl)C(=O)O INCHI=InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=ASBJGPTTYPEMLP-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133368 SCANS=3644 42.033798 2.896 42.035995 0.063 43.041622 2.144 43.043827 0.063 78.004364 0.346 78.010269 100.0 78.015411 2.069 78.018295 1.599 78.020699 1.007 78.023926 0.414 78.026985 0.221 78.02993 0.134 124.015984 0.631 124.086731 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010133369 PEPMASS=124.016 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=MCE-DRUG NAME=3-Chloro-L-alanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCl)C(=O)O INCHI=InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=ASBJGPTTYPEMLP-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133369 SCANS=3645 42.033794 1.008 43.04163 0.514 78.004387 0.4 78.010239 100.0 78.015411 1.978 78.018288 1.656 78.020699 1.045 78.02388 0.394 78.026894 0.239 78.030022 0.16 78.033096 0.089 100.503326 0.08 124.015892 4.454 124.024689 0.062 124.086807 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010133370 PEPMASS=124.016 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=MCE-DRUG NAME=3-Chloro-L-alanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCl)C(=O)O INCHI=InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=ASBJGPTTYPEMLP-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133370 SCANS=3646 42.033802 1.008 43.04163 0.487 78.004372 0.372 78.010239 100.0 78.015434 1.978 78.018272 1.656 78.020706 1.045 78.023827 0.394 78.026787 0.18 78.030159 0.16 100.50338 0.07 124.0159 4.454 124.086853 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010133371 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133371 SCANS=3647 40.018242 0.712 42.033878 0.202 43.017899 0.161 43.029118 0.357 44.049534 6.239 44.979397 1.944 45.033512 0.201 45.987263 0.106 47.990299 1.045 53.038574 0.144 53.99744 0.121 54.033844 1.395 55.029079 3.086 55.041679 0.567 56.049473 1.954 57.03352 0.179 58.994995 1.228 59.990242 1.643 60.044403 0.091 61.010635 7.701 62.005878 1.731 65.013382 6.05 66.021217 0.209 67.02903 5.243 68.049416 0.213 69.033401 0.127 70.028755 0.088 70.065086 0.374 70.994957 0.176 71.049042 0.214 72.044373 0.158 73.010612 0.36 73.028366 0.091 77.013367 0.634 82.039909 1.233 88.018494 0.252 88.021416 74.819 88.02401 1.02 88.026886 0.684 88.031036 0.731 88.033722 0.467 88.038712 0.423 89.005524 0.374 90.03714 0.311 92.024261 12.362 92.026878 0.204 94.039909 1.226 96.044411 0.15 97.028229 1.653 98.060081 0.531 99.043884 0.712 102.037125 0.673 102.054932 0.117 109.050819 1.404 112.050423 0.099 114.037216 0.284 118.049828 0.156 119.03019 0.102 119.035156 17.837999 119.037254 0.267 119.040222 0.171 130.031998 0.107 134.022491 0.182 134.02684 42.275002 134.029556 0.384 134.032883 0.363 134.036789 0.717 134.057663 0.153 136.042648 0.137 136.055649 0.116 136.061615 100.0 136.064087 0.345 136.067749 0.807 136.071625 0.816 136.075058 0.137 136.078186 0.087 136.080215 0.462 136.086075 0.408 137.045731 11.901 137.048203 0.142 144.047852 0.122 148.042603 0.6 149.714813 0.415 149.718842 0.207 160.042679 0.394 168.048035 0.115 173.518311 0.229 173.52356 0.297 173.526489 0.098 173.531784 0.179 178.053238 0.109 186.058426 0.23 204.068909 0.253 214.053452 0.334 232.063995 0.983 250.074493 11.258 385.129944 1.736 END IONS BEGIN IONS TITLE=CCMSLIB00010133372 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133372 SCANS=3648 56.049324 0.806 61.010391 0.467 88.021233 100.0 88.026993 1.391 88.031036 1.485 88.033722 0.95 88.037888 0.598 90.037109 0.632 97.028076 3.361 99.043716 1.447 102.036926 0.646 119.034966 0.581 134.026672 85.948997 134.036789 1.458 134.057663 0.311 136.061478 94.304001 136.071625 1.659 136.080215 0.939 136.086075 0.829 137.045761 1.334 148.042572 0.327 149.719727 0.421 173.518311 0.465 173.522369 0.508 173.531784 0.364 232.064011 1.999 250.074509 22.889999 385.129944 3.53 END IONS BEGIN IONS TITLE=CCMSLIB00010133373 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133373 SCANS=3649 56.049324 0.806 61.010391 0.467 88.021233 100.0 88.026993 1.391 88.031036 1.485 88.033722 0.95 88.037888 0.598 90.037109 0.632 97.02813 3.361 99.043701 0.718 102.036926 0.646 119.034966 0.581 134.026794 27.153 134.035522 0.444 136.061554 94.304001 136.071075 1.659 136.080292 0.618 136.086319 0.713 137.045761 1.334 173.518311 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010133374 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133374 SCANS=3650 88.021248 2.349 97.027931 0.764 99.043655 1.454 134.026642 76.033997 134.036972 1.176 136.061417 100.0 136.072037 1.238 136.080154 1.076 136.085953 0.915 173.522369 0.583 232.064041 2.292 250.074478 26.25 385.129944 4.048 END IONS BEGIN IONS TITLE=CCMSLIB00010133375 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133375 SCANS=3651 88.021225 3.545 97.028015 1.558 99.043785 1.592 134.026672 94.523003 134.037033 1.604 134.057663 0.342 136.061447 100.0 136.072006 1.382 136.080215 0.913 136.085999 0.912 148.042572 0.36 149.719727 0.463 173.531784 0.4 232.06398 1.463 250.07457 12.973 385.130005 0.892 END IONS BEGIN IONS TITLE=CCMSLIB00010133376 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133376 SCANS=3652 56.049324 0.806 61.010391 0.467 88.021233 100.0 88.026993 1.391 88.031036 1.485 88.033722 0.95 88.037888 0.598 90.037109 0.632 97.02813 3.361 99.043701 0.718 102.036926 0.646 119.034966 0.581 134.026794 27.153 134.035522 0.444 136.061554 94.304001 136.071075 1.659 136.080292 0.618 136.086319 0.713 137.045761 1.334 END IONS BEGIN IONS TITLE=CCMSLIB00010133377 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133377 SCANS=3653 88.021248 2.349 97.027931 0.764 99.043655 1.454 134.026642 76.033997 134.036972 1.176 136.061417 100.0 136.072037 1.238 136.080154 1.076 136.085953 0.915 173.522369 0.583 232.064041 2.292 250.074463 26.25 385.129944 4.048 END IONS BEGIN IONS TITLE=CCMSLIB00010133378 PEPMASS=385.129 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=MCE-DRUG NAME=S-adenosylhomocysteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133378 SCANS=3654 88.021225 3.545 97.028015 1.558 99.043785 1.592 134.026657 94.523003 134.037033 1.604 134.057663 0.342 136.061432 100.0 136.072006 1.382 136.080215 0.913 136.085999 0.912 148.042572 0.36 232.06398 1.463 250.074539 12.973 385.130005 0.892 END IONS BEGIN IONS TITLE=CCMSLIB00010133379 PEPMASS=586.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=amikacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O INCHI=InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 INCHIAUX=LKCWBDHBTVXHDL-RMDFUYIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133379 SCANS=3655 41.038662 3.053 42.033905 2.306 44.049557 1.57 45.033524 0.873 53.038609 0.845 55.054253 2.243 56.0495 8.779 57.033512 9.664 57.044785 0.785 59.049202 0.843 60.044392 9.308 65.038559 3.206 67.041626 3.08 67.054214 0.994 68.049438 26.952 69.033463 5.31 72.044365 1.721 73.028389 0.921 74.060081 0.8 80.049454 2.928 82.065094 9.015 83.049156 2.346 84.044365 26.142 85.028381 11.701 86.060013 1.185 92.049469 2.537 95.060356 1.119 98.060028 0.659 101.070839 0.865 102.054901 25.132 109.076027 2.067 110.060028 7.581 111.043991 0.859 115.038925 2.187 128.070587 3.825 143.081604 0.689 144.065475 4.442 145.097153 18.804001 146.081192 3.649 149.715637 2.687 149.71788 0.757 162.076187 7.992 163.107834 100.0 173.092178 9.209 173.521286 1.08 173.523727 3.017 173.526596 1.869 187.107758 1.494 204.087143 1.941 205.118942 4.641 229.118637 1.037 246.145096 4.825 247.129059 10.479 264.156036 30.934999 306.166321 2.95 324.177673 2.083 425.226105 2.85 END IONS BEGIN IONS TITLE=CCMSLIB00010133380 PEPMASS=586.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=amikacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O INCHI=InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 INCHIAUX=LKCWBDHBTVXHDL-RMDFUYIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133380 SCANS=3656 68.049232 2.008 84.044205 2.771 102.054588 3.903 144.06546 1.881 145.097244 3.556 162.076233 9.001 163.107925 100.0 173.092117 1.878 173.523285 2.9 187.107773 1.683 204.087143 2.186 205.11908 5.227 246.145172 2.574 247.129227 5.43 264.156036 34.839001 306.166321 3.322 324.177673 2.346 425.226105 3.209 END IONS BEGIN IONS TITLE=CCMSLIB00010133381 PEPMASS=586.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=amikacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O INCHI=InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 INCHIAUX=LKCWBDHBTVXHDL-RMDFUYIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133381 SCANS=3657 68.049232 22.862 84.044205 31.552999 102.054588 44.438999 145.097046 40.487999 163.107742 100.0 173.092117 21.382999 247.129333 61.821999 END IONS BEGIN IONS TITLE=CCMSLIB00010133382 PEPMASS=586.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=amikacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O INCHI=InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 INCHIAUX=LKCWBDHBTVXHDL-RMDFUYIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133382 SCANS=3658 162.075912 17.232 163.107925 95.622002 264.156189 100.0 324.177246 24.223 425.227173 34.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010133383 PEPMASS=586.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=amikacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O INCHI=InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 INCHIAUX=LKCWBDHBTVXHDL-RMDFUYIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133383 SCANS=3659 144.06546 1.881 145.097565 2.232 162.076294 9.001 163.107941 100.0 173.523285 2.9 187.107773 1.683 204.087143 2.186 205.11908 5.227 246.145172 2.574 247.129089 4.124 264.156006 34.839001 306.166321 3.322 324.17807 2.346 425.224152 1.749 END IONS BEGIN IONS TITLE=CCMSLIB00010133384 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133384 SCANS=3660 42.033909 0.394 44.049541 1.522 50.581615 0.61 50.584648 0.573 51.022987 0.464 53.038624 0.177 55.054302 0.453 56.0201 0.134 56.023235 0.124 56.049461 0.285 58.06514 3.89 65.038574 0.785 66.531174 0.213 66.533295 0.094 66.535507 0.176 67.054199 1.701 68.049461 0.321 70.065086 9.399 70.069267 0.145 72.080788 0.199 74.015076 0.216 75.022919 1.797 77.038559 0.643 78.046387 0.145 79.054352 0.155 82.065086 0.76 83.02919 0.119 84.080757 11.873 84.085999 0.171 91.054207 11.759 91.056786 0.168 93.033524 0.07 94.065117 1.128 95.02916 0.17 95.049141 3.382 96.080757 2.51 98.015076 0.25 98.096436 1.079 99.022881 0.095 101.038574 0.116 102.046402 0.364 103.05423 0.866 105.044739 0.41 105.069901 0.593 108.080605 0.198 109.044792 0.555 110.040031 0.531 110.096306 0.17 112.055931 0.145 113.039688 1.378 115.054253 1.203 116.049484 0.101 116.06205 0.136 117.069855 1.977 119.049156 0.592 120.04435 0.085 121.044769 0.104 122.015114 0.092 122.040024 10.852 123.022842 0.115 123.035286 1.194 124.05574 1.476 126.034012 0.09 127.054222 0.215 128.0495 4.094 128.062057 5.452 129.044739 0.662 129.057297 0.073 129.069885 2.657 130.065186 0.535 130.077652 0.559 131.074722 0.133 131.085602 1.787 133.044968 0.089 133.06488 1.36 135.060547 0.311 136.055771 1.171 138.071259 0.22 140.049545 0.095 141.069916 2.194 142.065109 0.283 142.077896 0.22 143.073395 0.604 143.085587 6.773 144.044434 0.087 144.080704 0.339 145.064819 0.597 145.101257 4.458 146.040085 0.303 146.060074 1.628 148.055786 0.614 149.076279 0.132 149.708023 0.127 149.710175 0.071 149.712143 0.159 149.714951 0.361 149.71785 0.311 149.719452 0.129 149.723083 0.137 150.071609 0.163 152.062057 0.122 153.069946 0.803 154.04007 0.103 154.065384 0.13 154.07782 0.662 155.060394 0.177 155.072739 0.078 155.085571 3.695 156.080765 0.144 156.093399 0.881 157.088348 0.171 157.1017 0.118 164.050735 0.178 166.065125 0.337 166.078903 0.146 167.073029 0.448 167.085846 0.233 168.080872 1.201 169.064941 0.322 169.101395 0.503 170.052734 0.423 170.096634 2.211 171.104263 0.648 172.11264 0.231 173.523178 0.277 173.525681 0.267 173.527451 0.22 173.531494 0.155 174.046661 0.109 174.071564 0.072 175.054337 0.157 175.078964 0.157 176.062241 0.894 177.070023 0.988 181.044861 0.103 181.1017 0.199 183.060532 0.09 185.063766 0.106 186.127945 0.469 187.054779 0.074 187.079269 0.078 188.087341 0.367 193.064957 0.217 194.052795 0.38 195.060577 0.361 196.068436 3.247 197.076233 1.904 198.071503 1.282 200.062454 0.091 200.087067 0.466 201.057526 0.373 202.065414 0.34 202.12207 0.213 203.073151 0.396 204.081024 1.177 204.138626 0.773 205.045074 0.157 207.06076 0.162 209.063797 0.203 211.079514 0.979 212.087402 2.14 212.143845 3.661 213.070694 0.07 217.088821 0.137 218.097336 0.172 220.056198 0.068 220.068649 0.145 221.063858 0.197 222.071686 3.398 223.079453 1.356 224.035339 0.388 224.074295 0.129 224.076782 0.088 224.080627 0.072 224.087326 60.702 224.097672 0.083 224.100174 0.181 224.128296 0.505 224.13913 0.514 224.152939 0.189 225.095032 1.007 226.103378 0.453 227.073242 0.087 228.080994 0.123 230.09671 0.087 230.128693 0.116 230.154434 11.099 231.104187 0.078 232.055939 0.081 233.063889 0.088 233.076431 0.162 234.07164 0.528 235.079437 0.749 236.087296 0.85 237.095123 0.868 238.102921 8.4 238.123428 0.155 238.131622 0.17 240.081207 0.104 241.088593 0.124 244.111771 0.141 244.170044 2.343 246.071686 0.077 246.127075 0.215 248.08728 1.636 249.09523 2.668 250.102722 0.427 251.110779 0.404 252.118713 0.45 261.094971 0.071 262.102753 1.464 263.11084 0.325 264.118622 16.891001 264.144043 0.149 265.126465 0.197 266.066833 0.615 266.117188 0.258 266.121063 0.204 266.127869 0.16 266.134338 100.0 266.14743 0.159 266.150848 0.241 266.202271 0.659 267.13797 0.143 276.119598 0.178 278.134735 1.826 295.160095 0.206 307.16156 0.341 309.177643 0.314 323.191559 0.21 455.249481 31.059999 END IONS BEGIN IONS TITLE=CCMSLIB00010133385 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133385 SCANS=3661 42.033928 0.394 44.049541 1.522 50.581615 0.61 50.584648 0.573 55.054314 0.453 56.0201 0.134 56.023235 0.124 56.049461 0.285 58.06514 3.89 66.531174 0.213 66.535507 0.176 67.054192 1.701 68.049461 0.321 70.065086 9.399 70.069267 0.145 72.080788 0.199 79.054443 0.155 82.065086 0.76 84.080765 11.873 84.085999 0.171 91.054192 7.01 94.06514 1.128 96.080772 2.51 98.096436 1.079 103.054535 0.115 105.069939 0.569 108.080605 0.198 109.044785 0.555 110.040009 0.531 110.096306 0.17 112.055931 0.145 113.03965 0.44 115.054359 1.074 117.069847 1.977 122.040024 10.852 123.03537 0.399 124.055771 1.476 128.050064 0.305 128.062088 5.452 129.069901 2.657 130.065216 0.535 130.07756 0.374 131.074722 0.133 131.085602 1.787 133.064911 1.36 135.060547 0.311 136.055801 1.171 138.071213 0.22 141.069931 2.194 142.065063 0.258 142.077896 0.22 143.074539 0.313 143.085617 6.773 144.080673 0.339 145.064789 0.597 145.101303 4.458 146.060196 0.444 148.055847 0.614 149.076309 0.132 150.07164 0.163 153.070007 0.803 154.065674 0.121 154.077881 0.662 155.060608 0.177 155.085587 3.695 156.093399 0.881 157.08812 0.171 157.1017 0.118 166.065018 0.255 166.078903 0.146 167.085846 0.233 168.080902 1.201 169.101395 0.503 170.096664 2.211 171.104248 0.648 172.11264 0.231 173.5242 0.263 173.527451 0.22 173.531494 0.155 175.078964 0.157 177.069702 0.237 181.1017 0.199 186.127945 0.469 188.087387 0.367 196.068665 0.353 197.076233 1.605 198.071533 1.282 200.087051 0.466 202.12207 0.213 204.081253 0.764 204.138626 0.773 211.07959 0.979 212.087402 2.14 212.14389 3.661 218.098175 0.172 222.071915 1.595 223.079422 1.356 224.035339 0.388 224.087387 60.702 224.128296 0.505 224.13913 0.514 224.152939 0.189 225.094986 1.007 226.103378 0.453 230.128693 0.116 230.154541 11.099 235.079514 0.376 236.087479 0.85 237.095169 0.868 238.102982 8.4 238.123428 0.155 238.131622 0.17 244.111771 0.141 244.170059 2.343 246.127075 0.215 248.087448 1.369 249.095291 2.668 250.102692 0.427 251.110779 0.404 252.118713 0.45 262.102753 1.464 263.110931 0.325 264.118713 16.891001 264.144043 0.149 265.126221 0.197 266.066833 0.615 266.13446 100.0 266.202271 0.659 267.138245 0.143 276.119598 0.178 278.134735 1.826 295.160095 0.206 307.16156 0.341 309.177643 0.314 323.191559 0.21 455.249481 31.059999 END IONS BEGIN IONS TITLE=CCMSLIB00010133386 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133386 SCANS=3662 42.033928 0.649 44.049534 2.507 55.054321 0.746 56.0201 0.221 56.023235 0.204 56.049461 0.47 58.065128 6.408 67.054176 2.803 68.0494 0.528 70.065063 15.484 70.069267 0.239 72.080788 0.328 79.054443 0.255 82.065041 1.253 84.080727 19.559999 84.085999 0.281 91.054176 11.549 94.065132 1.859 96.080727 4.136 98.096382 1.46 103.054535 0.19 105.069862 0.937 108.080605 0.326 109.044785 0.914 110.040009 0.876 110.096306 0.28 112.055931 0.239 113.03965 0.725 115.054276 1.77 117.069824 3.256 122.040001 17.878 123.03537 0.658 124.055756 2.432 128.050064 0.503 128.062057 8.981 129.069855 4.378 130.06517 0.882 130.07756 0.615 131.074722 0.219 131.085587 2.944 133.064804 2.008 135.060547 0.513 136.055771 1.929 138.071213 0.362 141.069901 3.615 142.065063 0.424 142.077896 0.362 143.074539 0.516 143.085556 11.158 144.080673 0.558 145.064651 0.983 145.101242 7.344 146.060196 0.732 148.055847 1.012 149.076309 0.218 150.07164 0.269 153.069901 1.323 154.065674 0.2 154.077881 1.091 155.060608 0.292 155.085541 6.087 156.093307 1.451 157.08812 0.281 157.1017 0.195 166.065018 0.42 166.078903 0.241 167.085907 0.385 168.080872 1.979 169.101303 0.829 170.096603 3.642 171.104248 1.067 172.112671 0.38 173.524323 0.434 173.527847 0.31 175.078964 0.258 177.069702 0.39 181.101578 0.206 186.127731 0.569 188.087387 0.604 196.068665 0.582 197.076233 2.644 198.071472 2.112 200.087051 0.767 202.12207 0.351 204.081253 1.258 204.138794 0.288 211.079376 1.613 212.087341 3.526 212.143631 2.484 218.098175 0.283 222.071732 2.627 223.079285 2.234 224.035339 0.64 224.087296 100.0 224.128296 0.832 224.13913 0.847 224.152939 0.312 225.094879 1.659 226.103104 0.551 230.128693 0.192 230.154373 3.227 235.079514 0.619 236.087479 1.401 237.095078 1.43 238.102875 13.838 238.123428 0.255 238.131622 0.28 244.111771 0.233 244.169693 1.406 246.127075 0.354 248.087448 2.255 249.095245 4.395 250.102478 0.704 251.110779 0.666 252.118607 0.741 262.102875 2.412 263.110931 0.535 264.1185 22.577 264.144043 0.246 265.125641 0.325 266.134216 65.317001 266.201843 0.421 276.11908 0.245 278.134277 1.384 END IONS BEGIN IONS TITLE=CCMSLIB00010133387 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133387 SCANS=3663 50.581615 1.962 50.584648 1.845 70.065056 0.451 173.524063 0.783 173.5271 0.709 224.087189 0.613 230.154022 1.358 244.169952 0.859 264.117981 0.787 266.134155 42.694 323.19165 0.677 455.249451 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133388 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133388 SCANS=3664 44.049553 1.103 55.054291 0.148 58.065159 2.465 66.531174 0.213 66.535507 0.176 67.05426 0.393 68.049561 0.21 70.065117 7.883 82.065132 0.745 84.080795 10.306 91.054321 0.951 94.065155 0.351 96.080841 1.613 98.096474 1.079 105.070229 0.159 115.054817 0.191 117.069908 0.608 122.040138 1.9 124.055817 0.477 128.062286 0.86 129.070007 0.852 130.065323 0.198 131.085648 0.832 133.065002 1.36 136.055893 0.284 141.070007 0.66 143.085724 3.361 145.065262 0.168 145.10144 1.738 153.070557 0.148 155.085709 1.525 156.093903 0.173 167.085754 0.146 168.081024 0.234 169.101486 0.476 170.096802 0.887 171.104233 0.162 172.112625 0.23 173.531494 0.155 181.101776 0.199 186.128098 0.469 198.071732 0.382 204.138596 0.773 211.080399 0.255 212.087494 1.843 212.143997 3.661 222.072601 0.413 223.080276 0.221 224.087616 24.577999 225.095413 0.271 226.103592 0.453 230.154587 11.099 237.095657 0.177 238.103149 4.736 244.170197 2.343 249.095505 0.606 250.103073 0.241 252.118835 0.35 262.102356 0.392 264.118927 16.891001 265.126923 0.168 266.066833 0.615 266.134583 100.0 266.202423 0.659 267.138245 0.143 276.120026 0.178 278.134949 1.826 295.160095 0.206 307.16156 0.341 309.177643 0.314 323.191437 0.157 455.249725 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010133389 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133389 SCANS=3665 42.033928 0.649 44.049557 2.507 55.054321 0.746 56.0201 0.221 56.023235 0.204 56.049461 0.47 58.065136 6.408 67.054176 2.803 68.0494 0.528 70.065071 15.484 70.069267 0.239 72.080788 0.328 79.054443 0.255 82.065041 1.253 84.080734 19.559999 84.085999 0.281 91.054176 11.549 94.065132 1.859 96.080734 4.136 98.096382 1.46 103.054535 0.19 105.069862 0.937 108.080605 0.326 109.044785 0.914 110.040009 0.876 110.096306 0.28 112.055931 0.239 113.03965 0.725 115.054276 1.77 117.069832 3.256 122.040009 17.878 123.03537 0.658 124.055756 2.432 128.050064 0.503 128.062057 8.981 129.06987 4.378 130.06517 0.882 130.07756 0.615 131.074722 0.219 131.085587 2.944 133.064835 2.008 135.060547 0.513 136.055786 1.929 138.071213 0.362 141.069885 3.615 142.065063 0.424 142.077896 0.362 143.074539 0.516 143.085556 11.158 144.080673 0.558 145.064651 0.983 145.101242 7.344 146.060196 0.732 148.055847 1.012 149.076309 0.218 150.07164 0.269 153.069901 1.323 154.065674 0.2 154.077881 1.091 155.060608 0.292 155.08551 6.087 156.093307 1.451 157.08812 0.281 157.1017 0.195 166.065018 0.42 166.078903 0.241 167.085907 0.385 168.080872 1.979 169.101303 0.829 170.096603 3.642 171.104248 1.067 172.112671 0.38 173.524323 0.434 175.078964 0.258 177.069702 0.39 181.101578 0.206 186.127731 0.569 188.087387 0.604 196.068665 0.582 197.076202 2.644 198.071472 2.112 200.087051 0.767 202.12207 0.351 204.081253 1.258 204.138794 0.288 211.079376 1.613 212.087311 3.526 212.1436 2.484 218.098175 0.283 222.071823 2.627 223.079285 2.234 224.035339 0.64 224.087265 100.0 224.128296 0.832 224.13913 0.847 224.152939 0.312 225.094879 1.659 226.103104 0.551 230.128693 0.192 230.154434 3.227 235.079514 0.619 236.087479 1.401 237.095078 1.43 238.102814 13.838 238.123428 0.255 238.131622 0.28 244.111771 0.233 244.169693 1.406 246.127075 0.354 248.087448 2.255 249.095184 4.395 250.102478 0.704 251.110779 0.666 252.118607 0.741 262.102875 2.412 263.110931 0.535 264.118439 22.577 264.144043 0.246 265.125641 0.325 266.134125 65.317001 266.201843 0.421 276.11908 0.245 278.134277 1.384 END IONS BEGIN IONS TITLE=CCMSLIB00010133390 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133390 SCANS=3666 50.581615 1.962 50.584648 1.845 70.065056 0.451 173.5271 0.709 224.087189 0.613 230.154022 1.358 244.169952 0.859 264.117981 0.787 266.134155 42.694 323.19165 0.677 455.24942 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133391 PEPMASS=455.249 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=MCE-DRUG NAME=Siramesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133391 SCANS=3667 44.049564 1.103 55.054291 0.148 58.06517 2.465 66.531174 0.213 66.535507 0.176 67.05426 0.393 68.049561 0.21 70.065125 7.883 82.065132 0.745 84.080803 10.306 91.054321 0.951 94.065155 0.351 96.080841 1.613 98.096474 1.079 105.070229 0.159 115.054817 0.191 117.069908 0.608 122.040138 1.9 124.055817 0.477 128.062286 0.86 129.070007 0.852 130.065323 0.198 131.085648 0.832 133.065002 1.36 136.055893 0.284 141.070007 0.66 143.085739 3.361 145.065262 0.168 145.10144 1.738 153.070557 0.148 155.085709 1.525 156.093903 0.173 167.085754 0.146 168.081024 0.234 169.101486 0.476 170.096802 0.887 171.104233 0.162 172.112625 0.23 181.101776 0.199 186.128098 0.469 198.071732 0.382 204.138596 0.773 211.080399 0.255 212.08757 1.843 212.143982 3.661 222.072601 0.413 223.080276 0.221 224.087646 24.577999 225.095413 0.271 226.103592 0.453 230.154617 11.099 237.095657 0.177 238.10318 4.736 244.170212 2.343 249.095505 0.606 250.103073 0.241 252.118835 0.35 262.102356 0.392 264.118958 16.891001 265.126923 0.168 266.066833 0.615 266.134613 100.0 266.202423 0.659 267.138245 0.143 276.120026 0.178 278.134918 1.826 295.160095 0.206 307.16156 0.341 309.177643 0.314 323.191437 0.157 455.249725 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010133392 PEPMASS=189.087 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=MCE-DRUG NAME=N-Acetyl-L-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133392 SCANS=3668 41.038651 6.318 42.033928 0.092 43.01783 2.629 43.041718 0.15 44.013153 0.348 44.979294 0.427 45.987129 0.489 46.994907 1.574 55.017876 0.671 56.049496 26.450001 57.057373 0.179 60.044266 0.737 61.010624 5.498 62.018318 2.783 62.989746 0.927 63.997753 0.293 66.033859 0.229 66.938339 0.23 78.013199 0.59 79.021072 1.197 82.933243 0.958 83.060387 4.378 83.941071 0.397 84.040787 0.33 84.044357 100.0 84.046745 1.217 84.049789 0.807 84.053368 0.622 84.055817 0.432 85.028305 0.327 101.070824 0.794 101.951569 0.117 102.054932 1.738 118.95443 0.138 126.055084 0.377 129.065872 2.081 130.049866 46.292999 130.052216 0.16 130.055649 0.168 130.058884 0.681 130.067429 0.364 130.072739 0.337 143.081573 1.045 144.065506 0.606 147.076462 2.49 148.94725 0.175 149.715836 0.292 149.983414 0.454 151.477478 0.219 158.988922 0.451 160.94249 0.521 171.076752 0.777 172.060715 3.865 173.5233 0.115 173.525742 0.085 178.957886 5.488 189.087387 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010133393 PEPMASS=189.087 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=MCE-DRUG NAME=N-Acetyl-L-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133393 SCANS=3669 41.038536 3.324 43.017803 5.679 44.979294 0.922 45.987103 1.057 46.994907 3.399 56.049358 10.976 60.044228 1.593 61.010506 5.5 62.018318 6.012 62.989746 2.003 78.013199 1.275 79.021004 2.585 83.060181 2.14 84.04422 94.360001 84.049751 1.743 84.053368 1.344 84.055817 0.934 85.028206 0.707 101.07077 1.715 102.054832 1.986 126.055092 0.815 129.065781 4.496 130.04982 100.0 130.058884 1.471 130.067429 0.786 130.072739 0.729 143.081573 2.257 144.065491 1.308 147.076447 5.379 149.983414 0.98 151.477478 0.473 158.988922 0.975 160.94252 1.125 171.076752 1.678 172.06073 8.349 178.95787 5.369 189.087387 1.548 END IONS BEGIN IONS TITLE=CCMSLIB00010133394 PEPMASS=189.087 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=MCE-DRUG NAME=N-Acetyl-L-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133394 SCANS=3670 41.038536 3.523 43.017799 6.019 44.979294 0.977 45.987148 1.12 46.994915 3.603 56.049358 11.632 60.044216 1.182 61.010521 5.829 62.018349 2.986 62.989746 2.123 78.013199 1.351 83.060211 2.246 84.04422 100.0 84.049767 1.848 84.053368 1.424 84.055817 0.989 85.028206 0.749 102.054886 0.428 130.049759 3.262 END IONS BEGIN IONS TITLE=CCMSLIB00010133395 PEPMASS=189.087 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=MCE-DRUG NAME=N-Acetyl-L-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133395 SCANS=3671 45.987022 0.591 46.994888 0.804 60.044144 1.022 61.010441 1.364 62.01828 5.959 79.020973 2.324 83.060112 1.543 84.044205 19.165001 101.07077 1.765 102.054832 1.668 126.055145 0.838 129.065765 4.627 130.04982 100.0 130.059143 1.318 130.067383 0.808 130.072617 0.743 143.081604 2.322 144.06546 1.346 147.076462 5.535 149.983414 1.009 151.477478 0.487 158.988922 1.004 160.942535 0.736 171.076721 1.727 172.06073 8.592 178.957886 4.589 189.087387 1.593 END IONS BEGIN IONS TITLE=CCMSLIB00010133396 PEPMASS=189.087 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=MCE-DRUG NAME=N-Acetyl-L-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133396 SCANS=3672 43.017822 0.785 46.9949 1.37 60.044285 1.593 61.010509 2.05 62.018337 6.012 79.021034 2.585 83.060188 2.14 84.044243 26.643999 84.049698 0.435 101.070778 1.585 102.054825 1.986 126.055008 0.5 129.065811 3.693 130.04982 100.0 130.05867 1.471 130.06749 0.635 130.072861 0.729 143.081512 1.25 144.065552 0.828 147.076431 4.007 160.94252 1.125 171.076828 0.535 172.06073 2.811 178.95787 5.369 END IONS BEGIN IONS TITLE=CCMSLIB00010133397 PEPMASS=205.191 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=MCE-DRUG NAME=ethambutol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NCCN[C@@H](CC)CO INCHI=InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 INCHIAUX=AEUTYOVWOVBAKS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133397 SCANS=3673 41.0023 0.068 41.026096 0.066 41.038692 3.134 42.010113 0.113 42.033916 1.64 43.017944 0.033 43.041779 0.09 43.054337 2.207 44.04493 0.036 44.047226 0.126 44.049534 62.313999 44.051758 1.214 44.05397 0.434 45.033596 0.578 46.065296 0.042 53.013523 0.16 53.038651 1.305 54.033855 0.036 55.05175 0.048 55.054291 35.330002 55.057022 0.351 55.060337 0.138 56.049526 2.135 57.057392 0.052 57.070011 0.056 58.065269 0.05 60.044437 0.227 62.018497 0.09 62.060062 1.523 68.049507 0.103 69.069893 0.288 70.065155 0.421 72.080788 0.707 73.06485 0.179 74.060066 0.911 79.054253 0.072 81.069916 0.225 82.065239 0.035 86.096626 0.034 88.075844 0.09 90.091278 0.581 98.096519 2.824 116.087486 0.372 116.099533 0.098 116.102226 0.361 116.107018 100.0 116.110901 0.724 116.113403 0.281 116.11544 1.792 116.121841 1.183 116.125999 0.922 116.131706 0.416 116.13707 0.169 116.142868 0.116 205.191711 8.796 END IONS BEGIN IONS TITLE=CCMSLIB00010133398 PEPMASS=205.191 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=MCE-DRUG NAME=ethambutol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NCCN[C@@H](CC)CO INCHI=InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 INCHIAUX=AEUTYOVWOVBAKS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133398 SCANS=3674 41.038586 0.376 42.033833 0.768 43.054222 0.375 44.047138 0.126 44.049454 43.331001 44.051735 1.214 44.05397 0.434 45.033474 0.118 53.038525 0.316 55.054184 14.384 55.057228 0.351 55.060337 0.138 56.049431 1.79 60.044292 0.121 62.018497 0.09 62.059925 0.909 69.06974 0.155 70.065033 0.197 72.080627 0.385 73.064751 0.114 74.059921 0.483 79.054115 0.072 81.069801 0.143 90.091255 0.581 98.096367 1.513 116.087509 0.372 116.106934 100.0 116.115402 1.792 116.121887 1.183 116.125999 0.922 116.131706 0.416 116.13707 0.169 116.142868 0.116 205.191711 8.796 END IONS BEGIN IONS TITLE=CCMSLIB00010133399 PEPMASS=205.191 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=MCE-DRUG NAME=ethambutol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NCCN[C@@H](CC)CO INCHI=InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 INCHIAUX=AEUTYOVWOVBAKS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133399 SCANS=3675 41.038586 0.869 42.033836 1.772 43.054222 0.866 44.049454 100.0 44.05172 2.801 44.052876 2.144 44.053967 1.003 44.055271 0.494 45.033474 0.272 53.038525 0.73 55.054184 33.195 55.057228 0.81 55.058964 0.623 55.060337 0.319 56.049438 4.132 60.0443 0.235 62.059933 0.572 69.069786 0.357 70.06501 0.45 72.080666 0.675 73.064751 0.264 74.059967 0.677 79.054115 0.166 98.096436 1.128 116.107048 11.287 116.115128 0.17 END IONS BEGIN IONS TITLE=CCMSLIB00010133400 PEPMASS=205.191 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=MCE-DRUG NAME=ethambutol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NCCN[C@@H](CC)CO INCHI=InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 INCHIAUX=AEUTYOVWOVBAKS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133400 SCANS=3676 42.033825 0.242 44.047138 0.155 44.049465 20.849001 44.051765 0.521 44.05291 0.456 44.053982 0.214 55.054192 3.129 56.049419 0.963 60.044289 0.15 62.018497 0.111 62.059944 1.12 69.069679 0.161 70.065056 0.242 72.080635 0.475 73.064743 0.096 74.059929 0.595 81.069801 0.177 90.091293 0.576 98.096367 1.866 116.087555 0.429 116.106987 100.0 116.115143 1.734 116.12207 1.1 116.126114 0.892 116.131783 0.326 116.137253 0.209 205.191818 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010133401 PEPMASS=205.191 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=MCE-DRUG NAME=ethambutol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](CO)NCCN[C@@H](CC)CO INCHI=InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 INCHIAUX=AEUTYOVWOVBAKS-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133401 SCANS=3677 44.049427 3.805 44.051769 0.15 55.054188 0.519 56.0494 0.201 62.059868 0.317 72.080498 0.13 74.059814 0.161 90.091225 0.581 98.096291 0.536 116.087471 0.372 116.10688 100.0 116.115623 1.792 116.12175 1.183 116.125908 0.922 116.13166 0.416 116.136879 0.167 116.142868 0.116 205.191696 8.796 END IONS BEGIN IONS TITLE=CCMSLIB00010133402 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133402 SCANS=3678 41.026127 2.687 41.038692 0.087 42.02137 7.165 42.03392 1.453 43.029186 1.296 44.04958 7.557 44.97945 0.056 52.018318 0.064 54.033894 31.620001 54.036331 0.095 55.029152 0.144 56.049549 0.942 57.934853 2.292 61.010635 0.47 68.049507 6.432 69.044754 0.208 69.057289 2.259 70.052574 5.244 70.06517 0.186 71.06041 0.145 71.950485 0.078 72.937164 0.12 75.945389 0.211 79.021133 0.927 80.049469 0.088 81.044701 0.843 82.048027 0.209 82.052605 0.17 85.039749 0.127 87.945412 0.159 95.060448 0.128 97.072128 0.368 97.076057 100.0 97.078957 1.147 97.082367 0.463 97.087265 0.472 97.090462 0.35 97.094643 0.114 98.079025 0.058 98.083763 49.912998 98.086838 0.367 98.090469 0.738 98.095215 0.883 98.098389 0.45 98.103111 0.226 101.906921 0.249 102.042519 0.115 102.914719 0.941 104.930382 0.633 120.925339 0.086 122.940948 0.696 124.050491 0.299 125.053925 0.246 134.940994 0.061 137.928207 0.117 142.061081 0.492 143.064209 0.394 149.714828 0.2 149.717636 0.123 152.951538 1.797 153.959351 0.153 154.967041 0.37 157.011154 0.143 166.995529 0.202 170.96199 0.247 173.51889 0.121 173.524078 0.123 180.946014 0.32 182.944702 0.449 198.95697 0.39 212.955276 0.261 224.071915 0.38 259.040466 7.232 END IONS BEGIN IONS TITLE=CCMSLIB00010133403 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133403 SCANS=3679 42.033817 0.298 54.033829 0.547 57.934772 0.431 61.010563 0.579 68.049355 0.306 69.057182 2.676 70.052437 2.543 79.021111 1.857 81.04464 0.771 82.048027 0.418 97.075943 78.463997 97.082512 0.927 97.087265 0.945 97.090462 0.702 97.094643 0.229 98.083672 100.0 98.090553 1.479 98.095215 1.769 98.098389 0.901 98.103111 0.453 102.042511 0.23 102.914589 0.437 104.930328 0.344 122.940918 0.993 124.050499 0.6 125.053925 0.492 142.061081 0.987 143.064209 0.789 152.951477 3.599 153.959351 0.306 154.967041 0.741 157.011154 0.287 166.995529 0.405 170.96199 0.494 173.51889 0.243 180.946014 0.64 182.944717 0.9 198.95697 0.782 212.955276 0.524 224.071915 0.76 259.040466 14.489 END IONS BEGIN IONS TITLE=CCMSLIB00010133404 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133404 SCANS=3680 42.033817 0.38 54.033829 0.697 57.934772 0.549 61.010574 0.738 68.049355 0.39 69.057167 3.41 70.052437 3.241 79.021111 2.367 81.04464 0.983 82.048027 0.532 97.075958 100.0 97.082512 1.181 97.087265 1.204 97.090462 0.895 97.094643 0.291 98.083786 46.749001 98.090363 0.5 102.042511 0.293 102.914589 0.557 104.930328 0.438 122.940887 1.265 124.050873 0.375 125.05397 0.369 152.951599 1.501 153.959351 0.39 157.011154 0.366 173.51889 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010133405 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133405 SCANS=3681 61.010548 0.455 69.057304 0.258 97.075935 15.354 98.083733 100.0 98.09037 1.216 98.095383 1.266 98.098366 0.901 98.103218 0.453 122.94104 0.262 124.050316 0.6 125.053894 0.492 142.061493 0.39 143.064316 0.527 152.951569 3.599 154.966995 0.544 166.995209 0.321 170.962402 0.456 180.946426 0.248 182.944839 0.605 224.072601 0.349 259.040833 1.762 END IONS BEGIN IONS TITLE=CCMSLIB00010133406 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133406 SCANS=3682 97.075775 6.511 98.083549 100.0 98.090752 1.639 98.095093 1.96 98.098404 0.978 98.102982 0.428 142.060913 1.094 143.064148 0.874 152.951248 2.243 154.967072 0.821 166.995789 0.449 170.961609 0.548 180.945862 0.71 182.944626 0.998 198.95697 0.867 212.955276 0.58 224.071594 0.843 259.040436 16.058001 END IONS BEGIN IONS TITLE=CCMSLIB00010133407 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133407 SCANS=3683 41.038689 4.793 42.010086 0.051 42.033924 1.012 43.054329 2.55 53.0135 0.123 53.038647 0.085 54.03392 0.057 55.054298 2.826 56.049534 17.906 56.051636 0.089 57.06995 0.232 65.038628 0.149 67.05426 1.34 68.049507 0.275 69.05732 0.325 69.069939 0.07 70.065147 0.825 72.080818 0.062 82.06517 0.693 83.073051 0.171 84.07782 0.126 84.080795 31.444 84.083115 0.484 84.085953 0.138 95.049194 0.07 96.080757 0.065 97.088654 0.069 98.096458 6.857 105.069939 0.147 106.065208 0.236 107.07299 0.321 122.096619 0.06 123.080498 0.092 124.112206 0.222 126.105858 0.232 126.115593 0.16 126.118217 0.135 126.122284 0.579 126.127716 100.0 126.129974 0.759 126.132874 0.649 126.136612 0.958 126.14093 0.09 126.14447 0.557 126.14917 0.408 126.155838 0.198 132.080872 0.122 149.714569 0.091 149.717606 0.136 150.0914 0.473 173.519714 0.117 173.524292 0.127 173.52652 0.118 194.991196 0.121 275.212311 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010133408 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133408 SCANS=3684 41.038677 0.291 43.054253 0.526 55.05418 0.234 56.049377 2.931 67.054169 0.293 70.065094 0.233 84.080658 14.892 84.086197 0.271 98.096321 4.828 126.105858 0.455 126.115593 0.314 126.127579 100.0 126.136536 1.875 126.144333 1.091 126.14917 0.798 126.155838 0.388 150.091293 0.692 173.519714 0.23 173.524292 0.248 173.52652 0.231 194.991196 0.237 275.212311 17.384001 END IONS BEGIN IONS TITLE=CCMSLIB00010133409 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133409 SCANS=3685 41.038677 0.452 43.054253 0.817 55.05418 0.364 56.049377 4.554 67.054169 0.456 70.065094 0.361 84.080658 23.134001 84.086197 0.421 98.096336 7.5 126.105904 0.52 126.127686 100.0 126.136169 1.848 126.144646 0.671 126.149361 0.754 173.519714 0.357 173.524292 0.386 END IONS BEGIN IONS TITLE=CCMSLIB00010133410 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133410 SCANS=3686 84.080734 0.43 98.096046 0.294 126.10582 0.455 126.12764 100.0 126.13623 1.875 126.144447 0.795 126.149414 0.798 126.155838 0.388 150.091278 0.692 275.212921 1.641 END IONS BEGIN IONS TITLE=CCMSLIB00010133411 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133411 SCANS=3687 126.115593 0.389 126.127403 100.0 126.137589 1.195 126.144127 1.352 126.148804 0.949 150.091339 0.494 173.52652 0.287 194.991196 0.293 275.21228 21.549 END IONS BEGIN IONS TITLE=CCMSLIB00010133412 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133412 SCANS=3688 41.038677 0.452 43.054253 0.817 55.05418 0.364 56.049377 4.554 67.054169 0.456 70.065094 0.361 84.080666 23.134001 84.086197 0.421 98.096336 7.5 126.105904 0.52 126.127686 100.0 126.136116 1.848 126.144646 0.671 126.149361 0.754 173.524292 0.386 END IONS BEGIN IONS TITLE=CCMSLIB00010133413 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133413 SCANS=3689 84.080734 0.43 98.096046 0.294 126.10582 0.455 126.127625 100.0 126.136307 1.875 126.144447 0.795 126.149414 0.798 126.155838 0.388 150.091278 0.692 275.212982 1.641 END IONS BEGIN IONS TITLE=CCMSLIB00010133414 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133414 SCANS=3690 126.115593 0.389 126.127403 100.0 126.137466 1.195 126.144127 1.352 126.148804 0.949 150.091339 0.494 275.21228 21.549 END IONS BEGIN IONS TITLE=CCMSLIB00010133415 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133415 SCANS=3691 41.038654 0.132 42.033882 0.758 44.049522 4.096 53.002258 0.275 55.017937 0.266 56.049469 1.456 57.013596 0.141 58.065163 0.826 58.277378 0.209 67.017952 0.14 68.049484 0.177 69.038055 0.164 70.065102 2.23 71.07299 0.222 83.029205 0.256 83.060379 0.095 84.959465 0.473 85.076141 0.099 89.038643 0.46 91.054321 0.254 103.054298 0.353 104.049576 0.246 107.029243 1.496 108.024483 0.184 108.037048 0.541 109.044891 1.3 110.040108 0.13 113.039825 0.315 115.054329 0.191 116.049568 0.814 117.057381 0.397 120.037056 0.093 121.032234 0.196 121.044846 0.191 122.040154 0.839 123.035393 0.286 128.049637 0.228 129.044876 0.167 129.057419 0.249 130.065231 1.72 131.060486 0.4 132.044571 0.228 133.044907 0.618 134.040176 1.315 134.060181 0.731 135.048019 3.975 136.055832 0.704 137.051102 0.417 140.049652 0.532 142.065308 0.213 143.060471 0.391 143.072769 0.199 144.044479 0.401 144.055695 0.174 144.068314 0.152 144.080826 0.141 145.052353 0.157 145.076096 0.209 146.040253 0.378 146.06015 0.098 147.047974 0.215 147.055328 0.123 148.055817 1.965 149.051132 0.321 149.063629 0.177 149.705048 0.154 149.712692 0.233 149.715942 0.525 149.717606 0.42 149.719681 0.242 149.727478 0.147 150.058868 0.321 150.071518 0.158 151.042953 0.318 152.05072 0.34 154.066193 0.203 155.060501 0.488 156.044693 0.105 156.055588 0.104 156.068298 0.933 157.052414 0.119 157.063599 0.141 157.076141 0.83 158.040329 0.125 158.047562 0.157 158.060181 0.388 158.08403 0.157 159.055435 0.278 159.091766 0.287 160.055908 0.287 161.051056 0.333 162.035156 4.596 162.05896 0.231 162.071487 0.143 163.042984 4.215 163.066696 0.954 163.079437 0.098 164.050766 1.766 165.046082 0.094 165.082184 0.199 167.060623 0.434 168.068451 0.169 169.063705 0.258 169.076248 0.77 170.071503 1.129 170.084229 0.103 171.055557 0.373 171.07933 0.721 171.091904 0.227 172.055954 0.117 172.063354 0.278 172.075897 0.757 172.08725 0.107 173.051224 0.206 173.071121 1.203 173.083893 0.145 173.107834 0.098 173.516083 0.191 173.520691 0.215 173.52211 0.162 173.52417 0.278 173.526703 0.1 174.059082 0.461 175.042969 0.1 175.066864 0.827 176.050949 0.819 176.074631 4.694 176.087234 0.129 176.09111 0.201 177.058731 0.858 177.082443 0.825 178.053772 1.449 178.066635 1.051 178.090256 0.25 179.061661 0.939 179.074341 0.312 179.077377 0.174 180.045807 0.236 180.984482 0.288 181.076492 0.159 182.071564 0.267 183.079391 0.361 183.09198 0.091 184.06337 0.835 184.087234 0.732 185.051773 0.18 185.05864 0.246 185.071182 5.057 185.09494 0.136 186.059113 0.462 186.066391 0.643 186.078903 0.324 186.115265 0.102 187.066849 1.488 187.086655 0.105 188.050842 0.659 189.046066 0.897 189.082367 0.516 190.053726 0.78 190.066498 1.754 190.089737 0.167 191.061691 15.517 191.074326 2.296 191.098251 0.117 192.069489 0.985 192.08223 0.542 194.071503 0.164 196.087128 0.139 197.058594 0.122 197.071213 0.24 197.094971 0.203 198.066406 3.679 198.0793 0.61 198.102737 0.233 199.074234 3.23 199.086838 0.624 199.11058 0.105 200.082031 1.838 200.094879 0.149 201.102448 1.45 202.05397 0.101 202.090546 0.287 203.061783 8.635 203.073227 0.115 204.069611 5.156 204.105423 0.89 205.066101 0.214 205.068542 0.246 205.077454 39.903 205.089691 1.497 205.114044 0.191 206.071594 0.172 206.085266 1.773 206.097946 0.324 207.056656 0.147 207.093094 1.073 208.087372 0.18 209.0952 0.179 210.066666 0.154 210.103088 0.129 211.074402 0.368 211.086792 0.102 211.110977 0.17 212.082199 5.956 212.118668 0.412 213.090042 1.15 213.102539 1.018 213.126175 0.165 214.097794 0.816 214.110016 0.102 214.134918 0.094 215.098267 1.087 216.069336 0.191 217.064667 0.112 217.077545 1.918 218.085403 4.862 219.080826 0.175 219.093231 24.955999 219.10582 0.141 220.101151 0.401 221.072205 0.176 223.065002 0.199 223.074387 0.202 224.08226 0.483 225.090149 0.394 226.097916 7.559 226.134338 0.194 227.105698 7.275 227.118347 0.468 228.113556 6.404 229.12149 0.102 229.133804 0.093 230.08577 0.133 231.056641 1.856 231.093124 0.339 233.095032 0.513 233.098099 0.246 233.10881 100.0 233.115982 0.107 233.119736 0.213 233.122711 0.701 233.126526 0.26 233.129745 0.11 238.13414 0.211 239.141983 0.153 240.113541 0.826 241.121338 1.068 245.10881 0.628 246.10408 0.169 247.111969 0.182 248.119812 0.447 249.067963 0.556 254.092651 0.096 254.129349 0.212 255.137039 0.192 256.144623 23.507 256.150787 0.429 259.124237 0.232 272.103241 0.406 274.135559 4.29 276.080597 0.232 276.128143 0.152 276.133209 0.573 276.136993 0.133 276.144073 0.161 276.151123 81.245003 276.168671 0.564 276.173523 0.196 276.186432 0.231 282.124054 0.188 300.134613 0.645 302.130829 0.281 320.140961 25.532 END IONS BEGIN IONS TITLE=CCMSLIB00010133416 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133416 SCANS=3692 42.033844 2.135 44.049477 12.186 56.049351 3.62 58.065144 2.456 70.065041 6.132 71.07299 0.661 84.959465 1.408 116.049538 0.736 130.065109 0.792 134.060394 0.466 135.048187 1.016 136.05571 0.908 143.060333 0.856 143.07251 0.592 144.044235 0.781 148.055786 1.395 150.071548 0.469 154.066193 0.603 156.068207 1.729 157.075928 1.353 158.059921 0.587 162.034851 1.304 163.042862 2.26 163.066376 2.694 164.050629 3.954 165.081985 0.591 167.06044 0.879 169.075836 0.552 171.091827 0.675 172.075912 2.252 173.070831 0.79 173.516083 0.569 173.51976 0.638 173.525925 0.751 175.066635 1.558 176.051254 1.153 176.074524 8.781 176.09111 0.598 177.058716 1.865 177.082275 2.028 178.053085 1.454 178.067108 1.521 178.090134 0.745 179.061554 1.742 179.077377 0.519 180.984482 0.857 184.063278 2.092 185.052124 0.535 185.071014 10.734 186.059235 1.206 187.066742 4.159 188.050797 1.961 189.045776 1.09 189.082108 1.536 190.052399 1.156 190.066696 2.94 190.089432 0.496 191.061401 9.216 192.069382 1.887 192.082764 0.782 198.065765 1.403 198.080963 0.9 198.102249 0.694 199.074203 1.264 200.081467 1.068 201.102615 0.89 202.090851 0.853 203.061722 25.691999 204.069534 15.339 204.105423 2.648 205.077347 62.150002 206.085129 4.13 207.092972 2.636 211.110977 0.505 212.082138 1.881 213.102448 3.029 215.098236 3.234 216.068726 0.568 217.077377 2.502 218.085358 8.406 219.093246 17.473 220.101227 0.735 221.07196 0.524 223.065536 0.592 226.098007 3.367 226.134338 0.578 227.105896 3.114 228.113541 3.141 231.056641 5.522 231.092865 1.008 233.108948 77.482002 241.121628 0.68 249.067963 1.654 254.129929 0.538 256.144806 24.231001 259.124146 0.689 272.103241 1.207 274.13559 3.896 276.080597 0.69 276.151215 100.0 276.186432 0.688 300.134613 1.919 302.130829 0.836 320.140961 75.966003 END IONS BEGIN IONS TITLE=CCMSLIB00010133417 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133417 SCANS=3693 42.033844 3.435 44.049442 19.608 56.049351 5.825 58.065098 3.247 70.064964 9.866 71.07299 1.063 84.959465 2.265 116.049538 1.185 130.065109 1.275 134.060394 0.75 135.048187 1.635 136.05571 1.46 143.060333 1.378 143.07251 0.952 144.044235 1.257 148.055786 2.244 150.071548 0.755 154.066193 0.971 156.068207 2.782 157.075928 2.177 158.059921 0.945 162.034851 2.098 163.042862 3.636 163.066376 4.334 164.050629 6.363 165.081985 0.951 167.06044 1.414 169.075836 0.889 171.091827 1.087 172.075912 3.624 173.070831 1.271 173.51976 1.027 175.066635 2.506 176.051254 1.855 176.074524 14.128 176.09111 0.963 177.058716 3.0 177.082275 3.263 178.053085 2.339 178.067108 2.447 178.090134 1.198 179.061554 2.803 179.077377 0.835 184.063278 3.366 185.052124 0.86 185.071014 17.271 186.059235 1.94 187.066742 6.692 188.050797 3.154 189.045776 1.753 189.082108 2.472 190.052399 1.86 190.066696 4.731 190.089432 0.797 191.061401 14.828 192.069382 3.036 198.065765 2.257 198.080963 1.449 198.102249 1.116 199.074203 2.034 200.081467 1.719 201.102478 1.433 202.090851 1.373 203.061722 41.338001 204.069519 24.681 204.105423 4.26 205.077316 100.0 206.085022 6.645 207.092926 4.242 211.110977 0.813 212.082138 3.027 213.102448 4.873 215.098053 5.203 216.068726 0.915 217.077377 4.025 218.085358 13.526 219.093155 28.114 221.07196 0.844 223.065536 0.952 226.098007 5.417 226.134338 0.93 227.105881 3.393 228.113388 4.716 231.056641 8.885 231.092865 1.622 233.108826 69.281998 249.067963 2.662 254.129929 0.865 256.144501 3.139 272.103241 1.943 276.151672 1.596 300.134613 3.087 320.14093 4.533 END IONS BEGIN IONS TITLE=CCMSLIB00010133418 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133418 SCANS=3694 44.049583 3.64 58.065182 2.456 70.065125 3.624 173.516083 0.569 173.525925 0.751 180.984253 0.722 192.082764 0.782 201.102783 0.748 203.061462 0.808 204.069687 1.555 205.077759 3.478 206.085541 1.111 207.093018 2.512 215.098602 1.521 219.093384 13.884 220.101227 0.735 227.105911 3.114 228.113678 3.141 233.109024 77.482002 241.121628 0.68 256.144897 24.231001 259.124146 0.689 274.135803 3.896 276.080627 0.69 276.151337 100.0 276.186432 0.688 302.130829 0.836 320.141144 24.141001 END IONS BEGIN IONS TITLE=CCMSLIB00010133419 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133419 SCANS=3695 44.049507 0.774 70.065201 1.006 180.98468 0.88 219.09317 3.106 233.108902 19.323 256.144653 7.181 274.134979 1.387 276.080566 0.663 276.151123 100.0 320.1409 78.053001 END IONS BEGIN IONS TITLE=CCMSLIB00010133420 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133420 SCANS=3696 42.033844 3.435 44.0495 19.608 56.049419 5.825 58.065098 3.247 70.065018 9.866 71.07299 1.063 84.959503 2.265 116.049538 1.185 130.065109 1.275 134.060394 0.75 135.048187 1.635 136.05571 1.46 143.060333 1.378 143.07251 0.952 144.044235 1.257 148.055786 2.244 150.071548 0.755 154.066193 0.971 156.068207 2.782 157.075928 2.177 158.059921 0.945 162.034851 2.098 163.042923 3.636 163.066452 4.334 164.05069 6.363 165.081985 0.951 167.06044 1.414 169.075836 0.889 171.091827 1.087 172.075912 3.624 173.070831 1.271 173.51976 1.027 175.066635 2.506 176.051254 1.855 176.0746 14.128 176.09111 0.963 177.058716 3.0 177.082275 3.263 178.053085 2.339 178.067108 2.447 178.090134 1.198 179.061554 2.803 179.077377 0.835 184.063263 3.366 185.052124 0.86 185.07106 17.271 186.059235 1.94 187.066757 6.692 188.050797 3.154 189.045776 1.753 189.082108 2.472 190.052399 1.86 190.066696 4.731 190.089432 0.797 191.061447 14.828 192.069382 3.036 198.065765 2.257 198.080963 1.449 198.102249 1.116 199.074203 2.034 200.081467 1.719 201.102478 1.433 202.090851 1.373 203.061737 41.338001 204.069611 24.681 204.105469 4.26 205.077362 100.0 206.085052 6.645 207.092926 4.242 211.110977 0.813 212.082138 3.027 213.102448 4.873 215.09816 5.203 216.068726 0.915 217.077454 4.025 218.085434 13.526 219.09317 28.114 221.07196 0.844 223.065536 0.952 226.098007 5.417 226.134338 0.93 227.105881 3.393 228.113388 4.716 231.056686 8.885 231.092865 1.622 233.108826 69.281998 249.067963 2.662 254.129929 0.865 256.144501 3.139 272.103241 1.943 276.151672 1.596 300.134613 3.087 320.14093 4.533 END IONS BEGIN IONS TITLE=CCMSLIB00010133421 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133421 SCANS=3697 44.049625 3.64 58.065228 2.456 70.065178 3.624 173.525925 0.751 180.984253 0.722 192.082764 0.782 201.102783 0.748 203.061462 0.808 204.069656 1.555 205.077667 3.478 206.085541 1.111 207.093063 2.512 215.098602 1.521 219.093384 13.884 220.101227 0.735 227.105911 3.114 228.113617 3.141 233.109009 77.482002 241.121628 0.68 256.144836 24.231001 259.124146 0.689 274.135742 3.896 276.080627 0.69 276.151215 100.0 302.130829 0.836 320.141022 24.141001 END IONS BEGIN IONS TITLE=CCMSLIB00010133422 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=MCE-DRUG NAME=norfloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 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=3 SPECTRUMID=CCMSLIB00010133422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133422 SCANS=3698 44.049507 0.774 70.065201 1.006 180.98468 0.88 219.09314 3.106 233.10881 19.323 256.144531 7.181 274.134979 1.387 276.080566 0.663 276.15094 100.0 320.140717 78.053001 END IONS BEGIN IONS TITLE=CCMSLIB00010133423 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133423 SCANS=3699 40.018276 0.445 41.026089 0.122 41.03867 1.215 41.345734 0.353 41.347946 0.498 42.033894 0.336 46.519547 0.163 50.015179 0.855 51.023003 8.26 52.018253 0.621 53.038647 5.47 54.033844 1.802 56.049545 0.383 62.776253 0.22 63.022961 0.149 64.018211 1.109 65.026016 0.146 66.033836 16.701 66.035904 0.184 67.029037 2.028 67.041679 0.354 68.049431 7.602 69.044754 0.589 75.010361 0.132 75.02298 0.317 76.018196 1.285 77.013428 0.208 77.026009 0.484 77.038589 1.547 78.033852 5.539 79.041687 0.167 80.049492 0.154 81.044777 0.203 82.028778 0.713 88.018196 1.159 90.033882 0.166 91.029129 1.087 91.04174 0.119 92.036934 0.461 93.044769 10.966 94.040016 0.272 94.052513 0.463 95.049164 1.42 95.060349 7.804 96.044418 1.174 96.080574 0.236 100.018166 0.123 101.026085 0.115 102.033875 0.41 103.02916 0.139 103.041702 0.294 104.036964 0.353 104.049507 5.178 105.042458 0.142 105.044769 43.061001 105.048546 0.519 107.060463 0.321 112.018234 1.016 113.013481 0.334 114.03389 0.476 115.029175 0.206 116.037102 0.128 116.049515 0.146 117.04483 0.361 118.040039 8.248 118.052612 0.784 119.047882 0.596 120.044525 0.234 121.039658 0.212 122.027016 0.61 125.070961 0.19 128.036972 0.344 128.049606 0.125 129.044815 3.129 130.040054 0.43 130.052658 0.867 131.024094 0.121 131.047928 0.311 131.060471 11.679 132.05571 14.988 132.058212 0.165 133.063477 0.336 134.035019 0.119 134.071365 1.681 135.055405 0.297 136.050644 1.075 139.029175 4.462 140.024368 0.224 141.044785 0.358 142.0401 1.693 142.052658 0.29 143.047928 1.02 144.05574 2.421 145.05101 0.18 149.071075 0.121 149.708649 0.188 149.714981 0.527 149.717514 0.423 149.720795 0.126 149.72464 0.243 150.066299 2.876 153.044876 0.134 154.040115 0.282 155.047882 0.235 155.060532 0.386 156.055725 4.807 157.039764 0.844 157.051208 0.228 157.063599 6.623 158.058853 2.655 158.071442 7.41 159.055542 0.419 159.059601 0.392 159.066666 52.991001 159.069885 0.233 159.07431 0.236 160.042953 1.148 160.05072 0.465 165.032211 0.122 166.040207 4.368 167.035461 0.4 167.048096 0.153 168.055862 0.544 169.051102 1.471 170.058929 0.341 170.071564 0.556 171.066696 0.147 173.519577 0.257 173.522446 0.384 173.524689 0.384 174.066452 0.158 180.055908 0.576 181.063644 0.164 182.059006 2.148 182.071518 0.413 183.066788 7.68 183.079361 0.333 184.050827 1.694 184.062042 0.281 184.074829 0.828 185.046066 0.585 185.069855 1.839 185.082458 1.928 186.065094 0.249 186.067795 0.473 186.069992 0.164 186.077652 79.773003 186.081558 0.219 186.087051 0.478 186.090256 0.25 187.053833 0.473 192.043304 0.197 193.051102 9.372 194.046158 0.125 195.066788 0.332 196.061661 0.429 196.0746 0.227 197.082458 3.32 198.077377 0.548 206.059006 0.112 207.06694 0.379 208.074768 0.145 209.070084 0.15 209.082611 0.401 210.07782 15.822 210.089569 0.148 211.061813 2.301 211.085739 0.901 212.093826 0.298 224.093552 2.732 234.077881 0.766 237.089706 0.359 239.105377 0.295 249.088852 0.132 250.096817 0.369 251.081482 0.689 251.088745 0.673 251.091721 0.488 251.104324 100.0 251.116425 0.434 251.119598 0.605 251.124008 0.324 280.131744 0.363 372.124084 24.74 END IONS BEGIN IONS TITLE=CCMSLIB00010133424 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133424 SCANS=3700 41.038609 0.69 41.345734 0.859 41.347946 1.211 42.033829 0.816 54.033756 2.123 66.033714 10.738 67.028938 4.041 68.049362 17.108999 93.044662 7.733 94.052483 1.127 95.060272 16.990999 96.080574 0.574 105.044846 0.818 118.040031 1.809 122.027016 1.482 131.060364 2.05 132.055618 2.191 134.07135 1.974 144.05574 1.484 150.066223 0.877 157.063553 1.474 158.058487 0.823 158.071518 2.155 159.066696 25.412001 160.042953 2.791 173.519577 0.625 173.522781 0.933 173.526352 0.69 183.066925 2.629 184.075027 2.013 185.069901 2.465 186.077744 62.689999 187.053833 1.15 193.051361 0.584 196.060974 0.579 197.08255 3.445 198.077377 1.332 210.078079 12.342 211.06189 0.648 211.085907 1.592 212.093826 0.725 224.093765 3.011 234.077942 0.958 237.089706 0.872 239.105377 0.718 250.097305 0.609 251.081482 1.676 251.104675 100.0 280.131744 0.882 372.124084 60.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010133425 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133425 SCANS=3701 41.038609 1.061 42.033829 1.256 54.03376 3.267 66.033714 16.52 67.028915 6.217 68.049347 21.115 93.04464 11.897 95.060272 14.097 105.044846 1.259 118.040031 2.784 131.060364 3.154 132.055618 3.37 134.07135 3.037 144.05574 2.283 150.066223 1.349 157.063553 2.268 158.058487 1.267 158.071518 3.315 159.066711 39.095001 160.042984 1.329 173.523743 1.307 183.066925 4.045 184.075272 1.991 185.069901 1.889 186.077789 96.445 193.051361 0.899 196.060974 0.892 197.082626 5.3 198.07753 2.049 210.07814 18.987 211.06189 0.997 211.085922 2.45 212.093719 1.115 224.093918 4.633 234.077942 1.473 237.090393 1.341 251.081512 1.366 251.104813 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133426 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133426 SCANS=3702 41.345734 1.427 41.347946 2.014 68.049072 1.496 95.059967 2.947 173.521912 1.551 186.07724 5.751 187.053543 1.911 251.104309 7.595 372.124023 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133427 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133427 SCANS=3703 54.033745 1.054 66.03373 2.903 67.028992 2.229 68.049393 17.108999 93.044708 3.19 94.052483 1.127 95.06031 16.990999 96.080574 0.574 122.027016 1.482 159.066666 10.918 160.042938 2.791 173.519577 0.625 173.526352 0.69 184.07486 2.013 185.069901 2.465 186.077744 49.484001 187.054153 0.991 197.082275 0.87 198.077118 0.816 210.077972 7.453 211.085892 0.735 212.093948 0.619 224.093475 1.704 237.08902 0.866 239.105377 0.718 250.097305 0.609 251.081451 1.676 251.104599 100.0 280.131744 0.882 372.124878 3.549 END IONS BEGIN IONS TITLE=CCMSLIB00010133428 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133428 SCANS=3704 41.038609 1.061 42.033829 1.256 54.03376 3.267 66.033737 16.52 67.028931 6.217 68.049355 21.115 93.04464 11.897 95.06028 14.097 105.044846 1.259 118.040031 2.784 131.060318 3.154 132.055588 3.37 134.071396 3.037 144.055679 2.283 157.06366 2.268 158.058487 1.267 158.071625 3.315 159.066727 39.095001 160.042984 1.329 183.066925 4.045 184.075317 1.991 185.069885 1.889 186.07782 96.445 193.051361 0.899 196.060974 0.892 197.082565 5.3 198.07753 2.049 210.078171 18.987 211.06189 0.997 211.085922 2.45 212.093719 1.115 224.093796 4.633 234.077942 1.473 237.090393 1.341 251.081818 1.366 251.104843 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133429 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133429 SCANS=3705 41.345734 1.427 41.347946 2.014 68.049072 1.496 95.059982 2.947 173.521973 1.551 186.077286 5.751 187.053543 1.911 251.104248 7.595 372.123993 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133430 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133430 SCANS=3706 54.033745 1.054 66.033669 2.903 67.028961 2.229 68.049332 17.108999 93.044685 3.19 94.052483 1.127 95.060257 16.990999 96.080688 0.574 122.026833 1.482 159.066681 10.918 160.042969 2.791 173.519577 0.625 184.07489 2.013 185.069962 2.465 186.077774 49.484001 187.054398 0.965 197.082275 0.87 198.077118 0.816 210.078049 7.453 211.085892 0.735 212.093948 0.619 224.093613 1.704 237.08902 0.866 239.105377 0.718 250.097305 0.609 251.081451 1.676 251.104736 100.0 280.131744 0.882 372.125275 3.549 END IONS BEGIN IONS TITLE=CCMSLIB00010133431 PEPMASS=143.081 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=MCE-DRUG NAME=piracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CCCC1=O INCHI=InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) INCHIAUX=GMZVRMREEHBGGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133431 SCANS=3707 41.0261 0.138 41.038635 21.129999 42.033894 5.686 43.041691 0.054 43.054272 2.83 44.049526 0.166 50.015141 0.055 51.022957 0.043 52.030739 0.202 53.002239 0.07 53.038582 0.32 54.010067 0.16 54.033863 0.121 55.017868 0.196 55.041702 0.077 63.022861 0.055 67.041519 0.245 68.049416 5.082 69.026741 0.036 69.029572 0.038 69.033424 40.861 69.03566 0.42 69.037834 0.358 69.039856 0.449 70.058121 0.079 70.060928 0.056 70.065063 74.561996 70.067337 0.804 70.069603 0.457 70.07164 0.638 70.076538 0.163 76.03067 0.07 79.04155 0.733 80.049408 0.473 86.514275 0.043 90.033775 0.049 91.041664 0.072 93.018326 0.043 98.051704 0.262 98.056046 0.421 98.059937 100.0 98.063316 0.881 98.066513 1.101 98.069191 0.057 98.071304 1.293 98.07444 0.926 98.079178 0.34 98.083267 0.195 98.087448 0.126 99.522133 0.121 100.026047 0.076 101.002953 0.219 102.006836 0.093 103.041588 0.091 104.049347 0.198 107.027657 0.188 111.013611 0.155 113.021309 0.079 118.052475 0.117 120.0028 0.055 120.029144 0.061 126.032951 0.202 126.054802 39.620998 126.063263 0.716 126.071938 0.33 126.076469 0.322 126.082787 0.109 134.530518 0.877 135.013626 0.04 143.043839 1.429 143.081528 2.152 143.535553 0.096 143.545822 0.14 151.062943 0.123 END IONS BEGIN IONS TITLE=CCMSLIB00010133432 PEPMASS=143.081 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=MCE-DRUG NAME=piracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CCCC1=O INCHI=InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) INCHIAUX=GMZVRMREEHBGGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133432 SCANS=3708 41.038532 6.303 41.040607 0.202 42.033829 0.914 43.054173 1.754 52.030689 0.111 53.038452 0.127 67.041443 0.261 68.049286 3.681 69.033295 25.575001 69.037834 0.381 69.040085 0.478 70.064919 36.481998 70.069641 0.486 70.071892 0.679 70.076538 0.174 79.041466 0.372 80.049248 0.362 98.051765 0.279 98.059807 100.0 98.066666 1.172 98.071304 1.377 98.074493 0.986 98.079178 0.362 98.083267 0.207 98.087448 0.134 101.002953 0.233 102.006836 0.099 104.049347 0.211 111.013565 0.165 126.032951 0.215 126.054787 42.182999 126.063263 0.762 126.071938 0.352 126.076469 0.342 126.082787 0.116 134.530518 0.933 143.043839 1.522 143.081528 2.291 143.535553 0.102 143.545822 0.149 151.062943 0.131 END IONS BEGIN IONS TITLE=CCMSLIB00010133433 PEPMASS=143.081 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=MCE-DRUG NAME=piracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CCCC1=O INCHI=InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) INCHIAUX=GMZVRMREEHBGGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133433 SCANS=3709 41.038532 17.277 41.040607 0.554 41.041565 0.498 42.033775 2.506 43.054173 4.807 52.030689 0.305 53.038452 0.347 67.041443 0.716 68.049294 10.09 69.033295 70.105003 69.037834 1.045 69.040085 1.309 69.042053 0.682 70.064919 100.0 70.069641 1.333 70.071892 1.862 70.073875 0.985 70.076538 0.477 79.041443 1.019 80.049255 0.991 98.059868 53.91 98.066444 0.815 98.071358 0.665 98.074715 0.529 104.049347 0.579 111.013725 0.413 END IONS BEGIN IONS TITLE=CCMSLIB00010133434 PEPMASS=143.081 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=MCE-DRUG NAME=piracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CCCC1=O INCHI=InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) INCHIAUX=GMZVRMREEHBGGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133434 SCANS=3710 68.049301 0.145 69.033363 0.388 70.064911 1.935 98.051765 0.342 98.059837 100.0 98.066422 1.371 98.071335 1.266 98.074486 0.87 98.079285 0.394 98.083206 0.185 98.087502 0.165 101.002953 0.286 102.006836 0.122 126.032951 0.264 126.05481 51.801998 126.062897 0.936 126.072083 0.432 126.076508 0.421 126.082787 0.143 134.530533 0.977 143.043869 1.869 143.081543 2.813 143.535553 0.125 143.545822 0.182 END IONS BEGIN IONS TITLE=CCMSLIB00010133435 PEPMASS=143.081 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=MCE-DRUG NAME=piracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CCCC1=O INCHI=InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) INCHIAUX=GMZVRMREEHBGGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133435 SCANS=3711 42.034283 0.108 68.049217 0.243 69.033318 0.735 70.06488 4.052 70.069618 0.09 79.041504 0.232 80.049232 0.083 98.059776 100.0 98.066956 1.172 98.071266 1.377 98.074463 0.986 98.079079 0.362 98.083305 0.207 98.087395 0.132 111.013412 0.165 126.054756 25.181999 126.063873 0.454 126.071678 0.189 126.076408 0.223 134.530502 0.933 143.043762 0.689 143.081467 0.745 151.062943 0.131 END IONS BEGIN IONS TITLE=CCMSLIB00010133441 PEPMASS=256.097 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=MCE-DRUG NAME=Amfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) INCHIAUX=SOYCMDCMZDHQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133441 SCANS=3717 42.033909 0.155 44.013123 0.176 50.015182 0.77 51.022984 28.732 52.018242 0.867 52.522106 0.181 53.038624 3.045 54.033886 0.27 54.046459 0.17 55.017925 0.194 62.015129 0.179 63.022949 4.196 64.018188 0.132 64.030792 0.305 65.026039 0.259 65.038582 1.215 67.05423 0.103 68.013077 1.744 74.015106 0.449 75.022934 1.445 76.018211 0.421 76.030746 0.399 77.038567 18.049999 77.040947 0.185 78.033829 1.426 78.04641 0.312 79.021149 0.261 79.041756 0.11 79.054268 0.112 80.049438 0.33 81.033531 0.12 86.015106 0.332 87.022919 2.45 88.018188 0.25 88.030762 0.258 89.038567 3.731 90.033798 0.135 90.046417 0.106 91.054237 1.263 92.025673 3.413 95.049133 38.867001 95.052132 0.46 96.044388 2.901 98.015106 0.683 99.022934 0.464 100.030762 0.205 102.033829 0.511 102.046394 0.563 103.041718 0.086 103.05423 0.147 104.049454 35.138 104.052628 0.378 104.054771 0.12 104.056808 0.186 105.033478 15.254 105.037598 0.148 105.041862 0.179 105.044708 4.993 105.057274 0.512 109.007256 0.144 110.015114 0.401 111.022934 0.849 112.030693 0.082 113.038567 3.768 113.040947 0.076 114.033836 0.496 114.046394 0.273 115.054237 3.345 116.049484 0.379 116.062073 0.686 117.057312 0.347 118.065109 0.245 120.044418 0.554 122.015121 0.282 122.060242 0.083 123.022919 0.254 124.030762 0.137 125.038559 0.166 126.046417 0.859 127.054291 0.151 128.049438 0.134 128.062088 1.411 129.069946 1.024 130.040024 0.537 130.06517 0.084 132.038528 0.355 132.044388 54.678001 132.046631 0.686 132.049423 0.507 132.053787 0.402 132.0569 0.122 132.06749 0.216 132.080673 0.095 134.015106 0.12 135.022919 0.183 137.03862 0.704 138.046448 0.495 139.047852 0.105 139.054245 14.683 139.05751 0.078 139.060562 0.105 140.049484 5.958 140.062088 1.806 141.057327 0.183 141.069931 1.138 143.073105 0.104 143.085617 0.097 144.057037 2.366 145.06485 0.771 149.038513 0.433 149.707657 0.123 149.709885 0.08 149.713303 0.284 149.715988 0.308 149.718155 0.15 149.720642 0.095 149.724152 0.172 150.046478 2.657 150.054993 23.996 150.065796 0.163 151.054321 0.262 152.049576 0.144 152.062088 3.033 153.057388 0.106 153.069931 2.156 154.065125 0.476 154.077774 0.782 155.060455 0.348 155.073029 0.103 155.085556 3.394 156.080933 0.083 157.064743 0.152 160.03154 0.092 160.039337 14.643 160.05043 0.123 161.03862 1.176 162.046432 1.06 163.054291 5.918 164.049561 0.475 164.062134 2.393 165.057434 0.278 165.069977 12.922 165.078201 0.096 166.065216 12.348 166.077881 0.462 167.064621 0.183 167.073029 30.737 167.077316 0.176 167.081116 0.235 167.085846 0.195 168.057114 0.522 168.080917 0.18 169.064957 0.557 170.060623 0.11 173.523438 0.178 173.52536 0.137 177.05751 0.493 178.050186 0.922 178.065399 0.183 179.073181 0.695 180.080978 10.406 181.065079 0.164 181.088821 1.616 182.060181 0.289 182.096649 5.366 183.068222 0.424 183.080688 2.356 184.075912 0.262 190.065414 0.83 191.073151 0.897 192.080978 2.291 193.065125 0.695 193.07637 0.121 193.088959 0.784 194.060181 0.421 194.072784 0.455 195.046494 0.169 195.054169 0.101 195.057449 0.262 195.059555 0.141 195.068008 48.241001 195.07338 0.126 195.078613 0.305 207.06839 0.112 208.076035 2.124 209.083862 8.974 210.04451 0.701 210.055237 0.479 210.067184 0.176 210.07637 0.15 210.079758 0.477 210.082062 0.407 210.091614 100.0 210.100952 0.314 210.103302 0.524 210.106583 0.202 210.139038 0.609 238.086716 20.391001 256.065613 0.184 256.09726 7.017 256.12854 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010133442 PEPMASS=256.097 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=MCE-DRUG NAME=Amfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) INCHIAUX=SOYCMDCMZDHQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133442 SCANS=3718 51.022972 0.17 52.521267 0.181 53.038395 0.38 68.012856 0.227 77.038399 1.769 79.021149 0.261 91.054253 0.184 95.048935 5.849 96.044296 0.247 104.049301 9.597 104.056808 0.186 105.033455 12.367 105.041862 0.179 105.044571 0.809 115.054031 0.296 132.044312 23.077 132.053818 0.402 132.06749 0.216 141.069946 0.432 144.056976 1.142 150.054962 13.222 150.065796 0.163 152.062012 0.622 153.069809 0.55 155.08548 1.384 160.039444 6.827 165.069931 5.28 167.073029 6.012 178.050171 0.922 180.081024 1.141 181.088837 0.918 182.059738 0.161 182.096634 2.491 183.080734 1.134 190.065887 0.237 191.073288 0.399 192.081024 1.311 193.065323 0.282 193.089218 0.287 195.046494 0.169 195.068115 13.61 208.076187 0.7 209.084015 3.797 210.04451 0.701 210.055237 0.479 210.067184 0.176 210.091705 100.0 210.139038 0.609 238.086716 20.391001 256.065613 0.184 256.09726 7.017 256.12854 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010133443 PEPMASS=256.097 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=MCE-DRUG NAME=Amfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) INCHIAUX=SOYCMDCMZDHQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133443 SCANS=3719 51.022972 0.722 53.038395 1.615 68.012856 0.965 77.038399 7.511 91.054253 0.783 95.04892 24.834 96.044296 1.05 104.049301 40.749001 104.056808 0.791 105.033302 28.157 105.044571 3.435 115.054031 1.255 132.044296 97.988998 132.053818 1.705 132.06749 0.919 141.069946 1.836 144.056976 4.848 150.054962 56.145 150.065796 0.691 152.062012 2.641 153.069809 2.337 155.08548 5.875 160.039291 5.955 165.069931 22.42 167.073029 25.528999 178.050079 1.073 180.081024 4.847 181.088837 3.898 182.059738 0.683 182.096634 10.576 183.080734 4.816 190.065887 1.005 191.073288 1.692 192.081024 5.565 193.065323 1.197 193.089218 1.22 195.046494 0.716 195.0681 57.792 208.076187 2.97 209.084 16.125 210.067184 0.746 210.091705 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133444 PEPMASS=256.097 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=MCE-DRUG NAME=Amfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) INCHIAUX=SOYCMDCMZDHQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133444 SCANS=3720 52.521267 0.181 79.021164 0.261 95.049187 0.305 105.033508 12.367 132.044525 1.072 150.055054 1.043 160.039474 6.827 178.050186 0.922 195.069138 0.228 209.084229 0.192 210.044266 0.701 210.055252 0.479 210.091705 100.0 210.139069 0.609 238.086777 6.785 256.097626 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010133445 PEPMASS=256.097 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=MCE-DRUG NAME=Amfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) INCHIAUX=SOYCMDCMZDHQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133445 SCANS=3721 79.021126 0.497 105.033508 17.485001 105.041862 0.424 132.044556 0.4 160.039459 10.224 178.050201 1.03 210.045197 0.594 210.055222 0.57 210.091705 100.0 210.138947 0.643 238.0867 48.403 256.065613 0.436 256.097229 16.657 256.12854 0.401 END IONS BEGIN IONS TITLE=CCMSLIB00010133446 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133446 SCANS=3722 44.979416 1.051 51.022991 0.245 67.01371 0.228 67.041359 0.523 68.979317 0.645 75.022911 0.357 77.038567 0.249 78.033836 0.98 78.046349 0.569 79.041534 1.809 80.049194 16.398001 80.054924 0.42 89.038574 0.283 92.97934 0.26 95.04911 1.219 95.06015 1.367 96.044296 1.148 99.022911 0.29 103.041595 0.256 104.049423 2.184 105.033455 0.322 106.041306 0.318 106.065086 0.323 110.005936 0.337 111.013573 2.649 112.021507 0.421 115.054199 1.449 118.052505 0.289 121.010674 0.223 121.039726 0.173 125.038521 0.966 126.0336 0.245 126.04641 0.252 127.041626 0.982 127.054214 0.45 128.049377 0.236 128.062057 0.319 129.044724 0.483 131.024002 0.269 131.060425 0.294 132.044174 0.639 133.052139 1.278 134.005905 0.266 134.060028 0.43 135.013626 0.177 139.05423 0.378 140.049454 1.223 140.062073 0.509 142.065109 0.411 143.049103 0.514 144.044312 0.237 145.064819 2.155 146.005951 0.247 146.018524 0.271 148.021561 0.247 149.702332 0.18 149.707352 0.266 149.711578 0.272 149.714615 0.887 149.717331 0.781 149.719818 0.345 149.724075 0.222 149.727112 0.249 150.054886 2.572 151.041626 0.698 151.062759 1.815 152.049454 0.936 153.044769 0.586 153.057281 0.759 154.040161 0.184 154.052521 0.234 154.065125 18.285999 155.060364 1.027 155.072906 0.182 157.052338 0.257 158.018616 0.237 159.026398 0.431 161.016907 0.785 161.058823 0.552 162.024948 0.198 164.04953 0.599 165.044922 0.229 165.057281 0.196 166.052551 0.244 166.065247 1.344 167.073044 3.283 168.068359 0.697 169.010712 0.599 169.076172 2.685 170.006027 0.628 170.018555 0.358 170.06015 1.888 171.013824 0.644 171.026428 8.844 172.021683 1.293 172.034164 0.809 173.02951 0.337 173.522278 0.429 173.524368 0.442 174.024612 0.193 174.066238 0.89 175.050018 0.417 175.07399 4.648 176.058472 0.184 178.052628 0.287 179.060471 4.66 180.05574 0.419 180.068298 0.985 181.076157 1.469 182.060165 1.041 182.084274 0.37 183.013885 0.37 183.067917 0.405 184.021667 1.004 185.02951 0.743 186.037323 4.48 189.011734 1.723 190.043533 1.193 191.027512 0.187 191.06041 0.425 192.068253 0.3 193.063568 0.492 194.006027 0.284 194.060287 0.232 195.013641 0.307 195.068008 1.058 196.021652 2.741 197.016953 0.565 197.029495 4.685 197.071121 0.965 198.024765 3.578 198.037323 12.301 199.008911 0.282 199.021408 0.176 199.032501 0.219 199.045166 3.094 200.02916 1.092 201.024551 0.211 206.038528 2.082 206.071518 0.671 207.046402 0.98 207.055542 0.682 207.079376 0.975 208.009216 0.337 208.0634 0.61 208.086807 0.432 209.07132 0.774 210.024826 0.382 210.079147 0.403 211.032608 1.243 211.045242 0.305 212.040466 0.677 213.048386 2.826 214.032394 1.361 217.063721 0.19 221.017059 0.38 221.058853 0.237 222.024948 0.379 223.032761 1.674 224.01651 0.362 224.027893 0.519 224.040497 0.968 225.024628 0.232 225.035828 4.851 225.048416 1.179 226.019699 1.652 226.032379 3.103 227.040298 1.356 234.066559 0.275 234.09024 0.281 235.074188 1.502 235.098083 0.759 236.082077 10.182 238.043564 0.968 239.051392 1.42 240.035538 0.373 240.059174 14.29 241.043198 20.823999 242.074875 0.639 243.058853 0.996 248.027786 0.236 249.03566 1.05 250.043533 2.256 251.092819 0.39 252.022873 0.215 252.100555 0.433 253.030731 2.22 266.038452 0.251 267.046143 0.331 267.070129 4.652 268.032104 0.237 268.036957 0.616 268.040985 0.422 268.047516 0.744 268.054108 100.0 268.067657 0.553 268.070801 0.676 268.076294 0.357 269.038086 0.307 269.049286 0.438 285.006714 0.395 285.080688 62.712002 285.155609 0.553 286.064941 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010133447 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133447 SCANS=3723 67.041359 0.834 78.033836 0.591 79.041458 2.885 80.049187 26.148001 80.054924 0.67 95.049065 0.606 95.06015 2.179 96.044189 1.83 104.049362 1.812 111.013557 4.224 112.021507 0.672 132.044083 1.019 133.052124 2.038 150.054886 4.101 151.06279 2.894 154.065186 6.609 161.058823 0.881 169.07634 2.079 171.026642 2.86 173.524597 0.59 174.066208 1.243 175.049911 0.666 175.073959 3.965 182.084351 0.59 186.037476 2.554 189.011734 2.747 190.043533 1.903 196.021439 0.74 197.029984 0.94 197.07164 0.951 198.03746 7.048 199.045258 3.194 206.038528 3.32 207.046402 1.563 207.079636 1.254 208.06369 0.802 208.085846 0.598 209.071777 0.795 210.079514 0.643 213.048492 4.507 214.032501 1.137 223.033051 1.876 224.040298 0.985 225.03656 3.763 225.04866 1.012 226.032394 3.673 227.040375 2.163 235.074066 1.395 236.082336 9.914 238.043961 1.028 239.051697 2.264 240.059311 8.123 241.043304 12.949 243.058762 1.589 250.043625 1.591 251.092773 0.622 252.100555 0.69 253.030945 3.481 267.070282 3.553 268.05426 83.378998 285.006714 0.63 285.080688 100.0 285.155609 0.881 286.064941 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010133448 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133448 SCANS=3724 67.041359 3.073 78.033836 2.179 79.041458 10.635 80.049232 96.378998 95.049065 2.233 95.060226 8.033 96.044289 6.746 104.049362 6.68 111.013611 15.569 112.021507 2.476 132.044083 3.756 133.05217 7.511 150.054916 15.117 151.06279 10.668 154.065186 24.360001 161.058823 3.246 169.07634 7.661 171.026642 10.541 174.066208 4.583 175.049911 2.453 175.074158 6.526 182.084351 2.176 186.037476 9.413 189.012009 10.125 190.043823 5.58 196.021439 2.728 197.029984 3.463 197.07164 3.504 198.03746 25.98 199.045258 11.775 206.038818 7.813 207.047089 5.407 207.079636 4.624 208.06369 2.956 208.085846 2.204 209.071777 2.932 210.079514 2.371 213.048599 16.613001 214.032501 4.19 223.033051 6.915 224.040298 3.63 225.03656 13.869 226.032455 13.539 227.040634 7.972 235.074081 5.141 236.082443 36.543999 238.043961 3.79 239.051697 8.343 240.05954 29.938999 241.043549 47.730999 243.058411 2.187 250.043625 5.865 251.092194 2.293 253.031082 12.83 267.070526 3.94 268.054657 100.0 285.081329 3.652 END IONS BEGIN IONS TITLE=CCMSLIB00010133449 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133449 SCANS=3725 80.048973 0.692 173.524597 0.59 268.054352 3.439 285.006714 0.63 285.080688 100.0 285.155609 0.881 END IONS BEGIN IONS TITLE=CCMSLIB00010133450 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133450 SCANS=3726 80.049126 24.32 80.054924 0.803 95.060051 2.144 96.044067 1.73 111.013367 1.464 133.052002 1.107 150.054794 1.679 151.06282 0.932 175.073868 4.755 189.011368 2.578 190.043289 2.282 198.037415 1.639 206.038345 3.981 207.045746 1.875 213.048187 1.85 225.04866 1.214 226.032242 2.068 227.039719 1.003 235.074036 1.095 236.082031 4.236 240.059052 8.105 241.043015 12.857 243.058899 1.906 251.093399 0.707 252.100555 0.827 253.030548 1.521 267.07019 4.262 268.054138 100.0 285.08078 27.782 286.064941 1.35 END IONS BEGIN IONS TITLE=CCMSLIB00010133451 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133451 SCANS=3727 67.041359 3.073 78.033836 2.179 79.041412 10.635 80.049255 96.378998 95.049065 2.233 95.060143 8.033 96.044289 6.746 104.049362 6.68 111.01368 15.569 112.021507 2.476 132.044083 3.756 133.05217 7.511 150.054947 15.117 151.06279 10.668 154.06517 24.360001 161.058823 3.246 169.07634 7.661 171.026642 10.541 174.066208 4.583 175.049911 2.453 175.074158 6.526 182.084351 2.176 186.037613 9.413 189.012115 10.125 190.043823 5.58 196.021439 2.728 197.029984 3.463 197.07164 3.504 198.037491 25.98 199.045319 11.775 206.03862 7.813 207.047089 5.407 207.079636 4.624 208.06369 2.956 208.085846 2.204 209.071777 2.932 210.079514 2.371 213.048676 16.613001 214.032501 4.19 223.033051 6.915 224.040298 3.63 225.03656 13.869 226.032394 13.539 227.040634 7.972 235.074081 5.141 236.082489 36.543999 238.043961 3.79 239.051697 8.343 240.059647 29.938999 241.043625 47.730999 243.058411 2.187 250.043625 5.865 251.092194 2.293 253.031296 12.83 267.070526 3.94 268.054688 100.0 285.081329 3.652 END IONS BEGIN IONS TITLE=CCMSLIB00010133452 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133452 SCANS=3728 80.048973 0.692 173.524597 0.59 268.054443 3.439 285.006714 0.63 285.080658 100.0 285.155609 0.881 END IONS BEGIN IONS TITLE=CCMSLIB00010133453 PEPMASS=285.08 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=MCE-DRUG NAME=Nolatrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Sc2ccncc2)c2c(cc1)nc(N)[nH]c2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133453 SCANS=3729 80.049149 24.32 80.054924 0.803 95.060051 2.144 96.044067 1.73 111.013367 1.464 133.052002 1.107 150.054794 1.679 151.06282 0.932 175.073959 4.755 189.011368 2.578 190.043289 2.282 198.037415 1.639 206.038345 3.981 207.045746 1.875 213.048187 1.85 225.04866 1.214 226.032242 2.068 227.039719 1.003 235.074036 1.095 236.08194 4.236 240.059036 8.105 241.043045 12.857 243.058899 1.906 251.093399 0.707 252.100555 0.827 253.030548 1.521 267.070251 4.262 268.054108 100.0 285.080719 27.782 286.064941 1.35 END IONS BEGIN IONS TITLE=CCMSLIB00010133454 PEPMASS=591.148 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=MCE-DRUG NAME=LUSUTROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC INCHI=InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 INCHIAUX=NOZIJMHMKORZBA-KJCUYJGMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133454 SCANS=3730 149.714264 100.0 149.717987 49.037998 166.018219 40.349998 173.517532 36.602001 173.523102 52.117001 173.529785 43.960999 193.00531 79.598 221.000443 90.824997 256.977417 75.639 489.044922 56.194 END IONS BEGIN IONS TITLE=CCMSLIB00010133455 PEPMASS=591.148 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=MCE-DRUG NAME=LUSUTROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC INCHI=InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 INCHIAUX=NOZIJMHMKORZBA-KJCUYJGMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133455 SCANS=3731 149.713699 53.419998 166.018219 44.424999 173.517532 40.299 173.529785 48.402 193.00531 87.638 221.000443 100.0 256.977417 83.278999 489.044922 61.869999 END IONS BEGIN IONS TITLE=CCMSLIB00010133456 PEPMASS=591.148 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=MCE-DRUG NAME=LUSUTROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC INCHI=InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 INCHIAUX=NOZIJMHMKORZBA-KJCUYJGMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133456 SCANS=3732 149.713699 53.419998 166.018219 44.424999 193.00531 87.638 221.000443 100.0 256.977417 83.278999 END IONS BEGIN IONS TITLE=CCMSLIB00010133459 PEPMASS=357.091 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=MCE-DRUG NAME=R1530 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc2C(c3ccccc3Cl)=Nc3c(C)[nH]nc3Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133459 SCANS=3735 42.033947 1.738 53.03867 0.376 63.022861 0.554 74.014992 0.745 75.022812 0.591 81.013474 0.478 81.044792 0.479 82.021202 0.577 87.02285 0.575 94.021271 0.658 97.032181 1.421 98.014977 0.959 99.022888 0.63 100.018082 0.861 101.025955 0.478 107.029068 0.512 109.03215 1.8 111.022797 0.604 121.03215 3.317 122.015076 0.395 123.022858 0.684 125.015236 0.927 128.036835 1.334 129.044754 0.521 131.029053 0.724 133.032303 0.685 134.027435 1.031 137.051041 0.534 138.010574 1.287 139.05426 0.61 140.049423 0.585 146.015167 0.494 147.035187 2.148 148.042999 2.425 149.038544 0.766 149.050842 0.841 149.701935 0.514 149.704208 0.977 149.710251 0.868 149.713165 1.372 149.715744 1.97 149.718323 1.254 149.721603 0.405 149.724838 1.192 150.046371 0.93 152.050293 1.093 154.039932 0.625 155.047485 0.52 156.055511 0.761 157.044739 6.652 158.027496 0.698 158.040024 1.719 161.038574 0.404 162.022446 0.684 162.046188 0.417 163.041626 1.005 164.049484 4.614 165.044968 0.507 166.065247 2.019 169.045059 0.84 169.06485 0.798 170.052887 0.824 170.06015 0.889 172.055801 1.023 173.05101 0.621 173.522324 1.066 173.524963 1.13 173.528275 1.078 174.046265 2.634 174.058929 1.861 175.041824 0.876 175.054138 6.336 176.038086 0.739 176.062012 1.843 177.046005 8.629 177.057404 0.997 177.07016 0.715 178.053879 1.417 178.06517 0.412 179.029266 0.519 179.061081 0.98 180.081024 0.371 181.044907 1.009 181.051056 0.43 182.040009 2.757 182.059036 1.536 183.047989 0.449 183.060638 0.491 183.066574 0.468 184.055817 18.761 185.038223 0.394 185.063736 3.616 186.033844 0.518 186.046234 0.419 187.041672 0.428 187.054993 0.627 188.049591 2.226 189.044739 1.264 189.057312 1.196 190.052689 0.819 190.065445 0.772 191.060455 15.89 192.068237 0.77 193.032471 0.433 193.064651 1.027 194.060089 1.396 195.048111 0.718 196.055878 0.641 196.073669 0.846 197.051056 0.378 199.066589 0.71 201.045654 0.773 201.057358 3.73 202.053329 2.076 202.065109 20.747 203.049088 4.249 203.060638 2.469 203.072968 5.617 204.056732 1.08 204.080917 2.803 205.044937 0.561 205.076126 1.243 206.040161 1.663 207.047958 0.545 207.060562 0.802 208.055878 3.304 209.051086 2.5 209.063782 0.71 209.071243 0.533 210.056534 2.305 210.05899 4.945 211.066742 10.992 213.057861 1.417 214.065186 1.299 215.060684 0.722 216.068481 0.552 217.052917 1.694 217.063919 0.946 218.072052 2.073 219.024918 0.689 220.075775 0.432 222.058807 0.556 222.071228 0.401 223.066956 0.806 224.087219 0.538 225.078934 1.407 225.082321 0.399 228.082779 1.188 229.052216 1.037 229.076202 6.482 230.06015 14.97 230.071518 1.202 230.084045 2.632 231.067917 0.779 231.079376 0.932 231.091949 5.427 232.056244 0.496 232.076706 5.369 232.087296 1.057 233.051102 0.881 234.059006 1.392 234.071533 0.717 235.066803 1.405 236.062119 0.684 236.0746 1.489 237.069855 0.999 238.052094 0.769 238.077805 9.145 239.061981 4.742 244.074661 0.687 245.040253 0.431 245.083481 4.1 246.016891 0.52 246.035706 15.946 246.092331 1.294 247.06665 1.504 248.061966 0.429 248.074905 0.626 249.082413 2.888 250.07753 0.811 250.090103 3.146 251.098145 5.185 252.093658 1.54 253.07782 2.414 254.083893 0.857 258.089996 0.879 259.097961 21.879999 261.069824 0.613 262.077637 2.133 263.073334 0.399 263.085419 0.533 264.06958 0.397 264.080994 0.572 266.072937 3.883 273.047607 1.317 274.030823 3.468 277.088562 2.32 278.096466 3.897 279.097778 0.6 279.104584 71.884003 280.088959 1.212 285.059845 1.291 286.067505 2.973 287.063141 1.314 289.05423 11.028 290.0961 0.539 291.104767 3.232 299.049408 1.298 302.117004 0.859 306.091797 1.281 307.100128 2.66 313.063385 4.138 314.073242 6.453 321.115448 3.197 322.12323 0.845 330.080811 6.748 342.068542 3.623 357.090912 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133460 PEPMASS=357.091 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=MCE-DRUG NAME=R1530 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc2C(c3ccccc3Cl)=Nc3c(C)[nH]nc3Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133460 SCANS=3736 125.015236 0.927 138.010574 1.287 149.704208 0.977 149.724945 1.192 152.050919 1.093 173.52507 0.982 173.528275 1.078 174.059097 1.861 175.054382 4.502 177.046066 8.629 178.05426 1.417 179.061234 0.98 182.058853 1.536 184.056015 3.226 185.063828 1.164 189.05722 1.196 196.073669 0.846 202.065216 11.979 203.049133 3.046 203.072708 1.18 204.057037 1.08 210.056534 2.305 211.06694 6.862 213.057861 1.417 214.065186 1.299 217.052917 1.694 218.072662 2.073 225.078934 1.407 228.082779 1.188 230.060349 11.961 231.092514 0.822 232.076843 5.369 238.052094 0.769 238.077911 9.145 239.062119 4.742 245.083664 2.652 246.03595 10.004 246.093536 1.107 250.090057 3.146 251.09816 5.185 252.093796 1.54 253.07782 2.414 254.083893 0.857 259.098328 8.097 262.077667 1.743 266.072937 3.883 273.047607 1.317 274.031067 3.468 277.088348 2.32 278.096313 3.753 279.104706 71.884003 280.089111 1.212 285.059845 1.291 286.067505 2.973 287.063141 1.314 289.054596 11.028 291.105072 3.232 299.049408 1.298 302.117004 0.859 306.091797 1.281 307.100128 2.66 313.063385 4.138 314.073242 6.453 321.115448 3.197 322.12323 0.845 330.080811 6.748 342.068542 3.623 357.090912 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133461 PEPMASS=357.091 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=MCE-DRUG NAME=R1530 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc2C(c3ccccc3Cl)=Nc3c(C)[nH]nc3Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133461 SCANS=3737 125.015236 1.29 138.010574 1.79 152.050919 1.521 173.528275 1.499 174.059097 2.588 175.054382 6.263 177.046066 12.004 178.05426 1.971 179.061234 1.363 182.058853 2.136 184.056015 4.488 185.063828 1.62 189.05722 1.664 196.073669 1.177 202.065216 16.664 203.049133 4.238 203.072708 1.642 204.057037 1.502 210.056534 3.206 211.06694 9.546 213.057861 1.971 214.065186 1.807 217.052917 2.356 218.072662 2.884 225.078934 1.957 228.082779 1.653 230.060349 16.639 231.092514 1.143 232.076843 7.47 238.052094 1.07 238.077911 12.722 239.062119 6.597 245.083664 3.69 246.03595 13.916 246.093536 1.54 250.090057 4.377 251.09816 7.212 252.093796 2.143 253.07782 3.358 254.083893 1.193 259.098328 11.263 262.077667 2.425 266.072937 5.401 273.047607 1.832 274.031067 4.824 277.088348 3.227 278.096313 5.221 279.104706 100.0 280.089111 1.686 285.059845 1.796 286.067505 4.136 287.063141 1.828 289.054596 15.341 291.105072 4.495 299.049408 1.806 302.117004 1.195 306.091797 1.781 307.100128 3.7 313.063385 5.756 314.073242 8.977 321.115448 4.447 322.12323 1.175 330.081635 2.212 342.068542 5.04 357.09198 3.321 END IONS BEGIN IONS TITLE=CCMSLIB00010133462 PEPMASS=357.091 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=MCE-DRUG NAME=R1530 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc2C(c3ccccc3Cl)=Nc3c(C)[nH]nc3Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133462 SCANS=3738 149.704208 0.977 149.724945 1.192 173.52507 0.982 330.080597 6.748 357.090881 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133463 PEPMASS=357.091 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=MCE-DRUG NAME=R1530 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)cc2C(c3ccccc3Cl)=Nc3c(C)[nH]nc3Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133463 SCANS=3739 125.015137 1.29 138.010757 1.79 152.051193 1.521 174.059235 2.588 175.05452 6.067 177.046204 10.239 178.054581 1.178 182.059174 1.711 184.056122 4.488 185.063568 1.59 189.057022 1.339 196.073669 1.177 202.065308 14.993 203.049164 4.238 203.0728 1.441 204.056595 1.178 210.0569 3.206 211.067001 9.546 213.058029 1.971 214.065063 1.655 217.053497 2.356 218.072891 2.442 225.07962 1.887 228.082779 1.653 230.060349 16.639 231.092514 1.143 232.076813 7.47 238.052094 1.07 238.07785 12.722 239.062103 6.597 245.08371 3.69 246.035965 13.21 246.093536 1.54 250.089844 4.173 251.09816 7.212 252.09346 1.548 253.077972 3.358 259.098267 11.263 262.077484 2.198 266.07312 4.974 273.047394 1.832 274.030914 4.824 277.088287 3.227 278.096191 5.221 279.104645 100.0 280.089539 1.686 286.067657 4.136 287.062561 1.675 289.054474 15.341 291.104889 4.495 299.048889 1.806 302.116272 1.086 306.091827 1.781 307.100403 3.7 313.062836 5.756 314.073059 8.977 321.115112 4.447 322.12323 1.175 330.081543 2.212 342.068085 5.04 357.091156 2.97 END IONS BEGIN IONS TITLE=CCMSLIB00010133464 PEPMASS=418.18 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=MCE-DRUG NAME=ZSTK474 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133464 SCANS=3740 40.018234 0.217 41.026024 0.099 41.03862 1.953 42.033878 24.125999 43.017838 0.279 43.029099 0.185 43.054268 2.512 44.049492 2.36 45.03352 1.999 46.462811 0.303 46.465492 0.348 53.013432 0.685 55.029072 0.148 56.049473 0.147 67.029007 4.234 68.022003 0.102 68.024246 57.808998 68.026398 0.628 68.049347 2.881 69.008255 0.117 69.044617 2.719 71.049034 1.088 72.044266 3.088 74.059891 0.456 81.044701 0.169 83.060341 0.113 84.044243 0.736 86.060089 0.238 92.024261 0.337 94.036407 0.234 94.039886 68.957001 94.042595 0.726 94.046135 0.366 94.050621 0.28 96.044235 0.302 96.055489 0.828 97.039528 1.51 100.018074 0.36 110.034737 0.099 111.055145 0.866 113.070808 1.877 117.045685 0.298 127.028976 0.304 137.082123 0.101 138.066086 100.0 138.072449 0.193 138.075912 1.311 138.090897 0.768 138.098282 0.294 144.055511 0.22 145.039474 0.145 149.707199 0.211 149.715012 0.322 149.717743 0.36 154.039856 0.862 155.034958 0.311 165.077072 0.776 172.050629 0.307 173.521866 0.297 173.524994 0.294 174.046219 1.455 194.052475 2.653 195.06665 0.273 268.14035 0.23 286.11142 0.226 334.142975 0.199 398.176208 0.402 418.179657 18.073999 END IONS BEGIN IONS TITLE=CCMSLIB00010133465 PEPMASS=418.18 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=MCE-DRUG NAME=ZSTK474 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133465 SCANS=3741 41.038532 0.402 42.033852 0.481 43.017761 0.209 43.054153 0.421 44.049408 1.155 45.033447 0.423 46.462811 0.303 46.465492 0.348 67.02887 1.175 68.024132 6.551 68.049255 2.337 69.044518 2.719 71.04895 0.816 72.044174 2.9 74.059799 0.456 84.044151 0.494 86.060089 0.238 94.03978 20.173 94.046135 0.366 94.050621 0.28 96.044159 0.27 96.055435 0.828 97.039413 1.51 111.055077 0.866 113.07077 1.877 117.045685 0.298 138.066055 100.0 138.075912 1.311 138.090897 0.768 138.098282 0.294 149.707199 0.211 149.717911 0.36 165.077072 0.776 173.521759 0.297 173.523941 0.195 174.046219 0.276 194.052719 1.196 268.14035 0.23 286.11142 0.226 334.142975 0.199 398.176208 0.402 418.179657 18.073999 END IONS BEGIN IONS TITLE=CCMSLIB00010133466 PEPMASS=418.18 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=MCE-DRUG NAME=ZSTK474 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133466 SCANS=3742 41.038532 0.402 42.033852 0.481 43.017761 0.209 43.054153 0.421 44.049408 1.155 45.033447 0.423 67.02887 1.175 68.024132 6.551 68.049255 2.337 69.044518 2.719 71.04895 0.816 72.044174 2.9 74.059799 0.456 84.044151 0.494 86.060089 0.238 94.03978 20.173 94.046135 0.366 94.050621 0.28 96.044159 0.27 96.055435 0.828 97.039413 1.51 111.055077 0.866 113.07077 1.877 117.045685 0.298 138.066071 100.0 138.075912 1.311 138.090897 0.768 138.098282 0.294 149.707199 0.211 149.717911 0.36 165.077072 0.776 173.521759 0.297 174.046219 0.276 194.052719 1.196 268.140228 0.222 286.11142 0.226 334.142975 0.199 398.176208 0.402 418.180603 0.262 END IONS BEGIN IONS TITLE=CCMSLIB00010133467 PEPMASS=418.18 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=MCE-DRUG NAME=ZSTK474 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133467 SCANS=3743 46.462811 1.679 46.465492 1.925 138.065643 4.025 173.523941 1.08 268.140472 1.274 418.179657 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133468 PEPMASS=418.18 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=MCE-DRUG NAME=ZSTK474 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133468 SCANS=3744 42.033867 0.444 44.049427 1.155 45.033443 0.423 67.028854 1.175 68.024132 6.551 68.049263 2.337 69.044533 2.719 71.048935 0.811 72.044189 2.9 74.059837 0.445 84.044197 0.477 94.03978 20.173 94.046143 0.366 94.050621 0.28 96.044006 0.245 96.055443 0.828 97.039398 1.51 111.055099 0.866 113.070724 1.877 117.045685 0.298 138.066071 100.0 138.090942 0.768 138.097763 0.231 149.707199 0.211 149.717911 0.36 165.077087 0.776 174.046402 0.196 194.052719 1.196 334.142975 0.199 398.175903 0.402 418.179871 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010133469 PEPMASS=475.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lerociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) INCHIAUX=YPJRHEKCFKOVRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133469 SCANS=3745 41.038624 4.212 43.054264 5.328 56.049446 42.723 58.065117 2.708 70.065056 4.251 71.072876 2.93 72.08075 1.954 82.065018 1.862 83.060249 7.755 84.080696 16.813999 86.096199 8.544 98.096268 52.923 107.047668 7.654 111.091621 2.045 120.055504 2.44 125.107193 13.798 133.075882 3.887 149.713409 3.126 149.715622 14.241 149.718231 3.801 162.1026 3.724 173.523148 7.336 173.525772 5.818 173.52774 6.404 176.11821 3.784 188.118149 1.792 189.126129 3.301 204.149765 6.662 222.160172 2.963 223.085159 1.942 224.093079 2.766 237.088501 2.819 238.096466 19.375 239.104019 1.84 251.104218 9.817 252.111938 5.831 264.111908 2.923 265.083496 2.307 265.119934 5.733 266.127869 3.058 279.09964 4.617 283.09375 4.037 294.147034 9.014 297.110321 6.425 308.16217 4.637 321.169922 21.735001 322.140625 4.93 336.156372 11.644 336.19339 33.868 340.153473 4.756 351.181152 8.824 364.188141 28.721001 382.199432 32.928001 390.2052 13.279 475.292664 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133470 PEPMASS=475.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lerociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) INCHIAUX=YPJRHEKCFKOVRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133470 SCANS=3746 56.049332 21.959999 83.060158 7.755 86.096146 8.544 98.096199 52.923 125.107162 13.798 173.521149 6.539 173.523254 7.09 173.52829 6.404 204.150177 5.425 238.097137 6.321 251.104538 7.759 252.111969 3.976 265.119934 5.071 279.100037 4.617 283.09375 4.037 294.147308 9.014 297.110321 6.425 308.16217 4.637 321.170563 15.452 322.139801 3.573 336.194061 33.868 340.153473 4.756 351.181152 8.824 364.188995 19.243 382.199829 32.928001 390.2052 13.279 475.292664 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133471 PEPMASS=475.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lerociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) INCHIAUX=YPJRHEKCFKOVRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133471 SCANS=3747 56.049332 41.493999 83.060158 14.653 86.096146 16.145 98.096199 100.0 125.107162 26.072001 173.521149 12.356 173.523254 13.397 204.150177 10.251 238.097137 11.944 251.104538 14.661 252.111969 7.512 265.119934 9.582 279.100037 8.724 283.09375 7.628 294.147308 17.032 297.110321 12.14 308.16217 8.762 321.170563 29.198 322.139801 6.752 336.194061 63.994999 340.153473 8.987 351.181152 16.673 364.188995 36.361 382.199829 62.219002 390.2052 25.091 475.290833 7.757 475.296356 7.932 END IONS BEGIN IONS TITLE=CCMSLIB00010133473 PEPMASS=475.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lerociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) INCHIAUX=YPJRHEKCFKOVRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133473 SCANS=3749 56.049355 39.669998 83.060272 15.645 86.096123 13.611 98.096222 100.0 125.107147 23.539 173.521149 13.483 204.150269 11.186 238.097336 11.335 251.105042 14.948 252.111969 8.197 265.119934 10.456 279.09964 7.77 283.09375 8.324 294.147217 18.584999 297.110291 13.247 308.162201 9.561 321.170563 31.860001 322.139801 7.368 336.194122 69.831001 340.153992 9.807 351.181366 17.267 364.189026 39.676998 382.199951 67.892998 390.205566 26.25 475.290833 8.464 END IONS BEGIN IONS TITLE=CCMSLIB00010133474 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133474 SCANS=3750 43.683453 1.731 43.685795 2.229 44.049492 3.409 72.080704 4.09 84.080719 0.98 92.048973 4.472 107.059784 7.683 113.106934 2.955 115.122681 11.839 125.106636 2.234 149.707214 4.274 149.710144 0.777 149.713577 3.055 149.71666 5.974 149.719925 1.041 149.72641 3.479 173.52066 2.698 173.523483 3.16 173.525681 2.601 173.528366 2.975 176.061401 3.809 220.067703 1.73 245.06308 18.205999 261.081238 2.766 287.110291 14.615 324.105469 11.039 351.116302 21.063999 353.131409 6.976 366.152344 3.427 393.163513 100.0 395.179199 9.019 507.278351 10.139 END IONS BEGIN IONS TITLE=CCMSLIB00010133475 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133475 SCANS=3751 43.683453 1.731 43.685795 2.229 92.048973 4.472 107.059784 7.683 113.106743 2.955 115.122459 10.734 125.106636 2.234 149.707214 4.274 149.72641 3.479 173.52034 2.698 173.528366 2.975 176.061401 3.809 220.067703 1.73 245.06308 18.205999 261.081238 2.766 287.110291 14.615 324.105469 11.039 351.116302 21.063999 353.131409 6.976 366.152344 3.427 393.163513 100.0 395.179199 9.019 507.278351 10.139 END IONS BEGIN IONS TITLE=CCMSLIB00010133476 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133476 SCANS=3752 92.048973 9.653 107.059784 16.584 115.122421 16.132999 173.529007 6.048 176.061401 8.222 220.067703 3.734 245.06308 39.299999 261.081238 5.97 287.110291 31.549 324.105469 23.83 351.116302 45.471001 353.131409 15.058 366.152344 7.397 393.163574 100.0 395.178925 19.365999 END IONS BEGIN IONS TITLE=CCMSLIB00010133477 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133477 SCANS=3753 43.685795 2.229 113.106606 2.955 115.122475 10.734 125.106636 2.234 173.52034 2.698 393.163513 100.0 395.179169 9.019 507.277618 2.588 END IONS BEGIN IONS TITLE=CCMSLIB00010133478 PEPMASS=507.279 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=MCE-DRUG NAME=Abemaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc5c(nc(C)n5C(C)C)c(F)c4)n3)cc2)CC1 INCHI=InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) INCHIAUX=UZWDCWONPYILKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133478 SCANS=3754 43.683453 1.949 113.106918 2.62 115.122467 8.803 149.707214 4.812 149.72641 3.918 173.527756 3.349 393.163513 100.0 395.180389 2.319 507.278534 11.415 END IONS BEGIN IONS TITLE=CCMSLIB00010133479 PEPMASS=516.194 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=MCE-DRUG NAME=Dubermatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 INCHI=InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) INCHIAUX=YUAALFPUEOYPNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133479 SCANS=3755 46.231068 1.659 46.233707 1.976 91.053909 3.125 104.049202 11.35 116.049248 7.846 131.060074 3.128 132.044312 2.699 138.000656 9.516 140.016327 1.486 143.060867 1.391 149.71312 0.614 149.716553 5.178 150.000671 8.031 173.515686 1.317 173.523544 2.678 173.528244 2.196 180.081482 1.544 181.088867 4.266 191.02449 30.492001 202.016617 2.499 204.032639 6.507 216.032654 8.049 217.040405 2.018 219.091995 1.597 229.028488 2.112 244.087173 4.053 255.06868 2.68 264.060181 1.545 271.09845 19.941 272.106232 10.1 280.063049 3.665 287.093933 8.897 288.101349 48.863998 292.052063 2.737 305.060883 1.608 306.068146 3.186 307.045502 1.513 307.075378 100.0 308.082825 2.078 323.070435 4.71 335.060852 2.022 371.037109 19.933001 416.093994 89.066002 END IONS BEGIN IONS TITLE=CCMSLIB00010133480 PEPMASS=516.194 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=MCE-DRUG NAME=Dubermatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 INCHI=InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) INCHIAUX=YUAALFPUEOYPNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133480 SCANS=3756 46.231068 1.659 46.233707 1.976 91.053909 3.125 104.049202 11.35 116.049248 7.846 131.060074 3.128 132.044312 2.699 138.000656 9.516 140.016327 1.486 143.060867 1.391 150.000671 8.031 173.515686 1.317 173.522919 1.818 173.528244 2.196 180.081482 1.544 181.088867 4.266 191.02449 30.492001 202.016617 2.499 204.032639 6.507 216.032654 8.049 217.040405 2.018 219.091995 1.597 229.028488 2.112 244.087173 4.053 255.06868 2.68 264.060181 1.545 271.09845 19.941 272.106232 10.1 280.063049 3.665 287.093933 8.897 288.101349 48.863998 292.052063 2.737 305.060883 1.608 306.068146 3.186 307.045502 1.513 307.075378 100.0 308.082825 2.078 323.070435 4.71 335.060852 2.022 371.037109 19.933001 416.093994 89.066002 END IONS BEGIN IONS TITLE=CCMSLIB00010133481 PEPMASS=516.194 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=MCE-DRUG NAME=Dubermatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 INCHI=InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) INCHIAUX=YUAALFPUEOYPNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133481 SCANS=3757 91.053909 3.125 104.049202 11.35 116.049248 7.846 131.060074 3.128 132.044312 2.699 138.000656 9.516 140.016327 1.486 143.060867 1.391 150.000671 8.031 173.515686 1.317 180.081482 1.544 181.088867 4.266 191.02449 30.492001 202.016617 2.499 204.032639 6.507 216.032654 8.049 217.040405 2.018 219.091995 1.597 229.028488 2.112 244.087173 4.053 255.06868 2.68 264.060181 1.545 271.09845 19.941 272.106232 10.1 280.063049 3.665 287.093933 8.897 288.101349 48.863998 292.052063 2.737 305.060883 1.608 306.068146 3.186 307.045502 1.513 307.075378 100.0 308.082825 2.078 323.070435 4.71 335.060852 2.022 371.037231 19.933001 END IONS BEGIN IONS TITLE=CCMSLIB00010133482 PEPMASS=516.194 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=MCE-DRUG NAME=Dubermatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 INCHI=InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) INCHIAUX=YUAALFPUEOYPNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133482 SCANS=3758 46.231056 1.862 46.233639 1.806 173.528244 2.465 416.093933 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133483 PEPMASS=516.194 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=MCE-DRUG NAME=Dubermatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 INCHI=InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) INCHIAUX=YUAALFPUEOYPNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133483 SCANS=3759 46.231079 1.687 46.233761 2.238 173.522919 2.06 371.035828 1.985 416.094025 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133484 PEPMASS=297.123 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=MCE-DRUG NAME=215543-92-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O INCHI=InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- INCHIAUX=JNDVEAXZWJIOKB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133484 SCANS=3760 42.033863 0.733 55.017754 1.455 63.022976 0.315 65.038589 1.788 74.015167 0.194 80.0495 0.292 87.022987 0.157 89.038605 0.183 92.049484 1.051 94.065094 0.256 98.015205 0.386 99.02301 0.198 108.044228 0.341 110.060066 0.759 111.023125 0.155 113.038666 0.165 115.054276 1.277 117.057266 0.205 118.065063 0.375 120.080734 0.382 122.015175 0.212 123.022934 0.222 126.046402 0.139 128.049576 0.129 130.065521 0.28 132.044525 0.144 137.038559 0.245 138.046692 0.218 139.054337 2.027 140.04953 0.731 141.069962 0.118 146.059723 0.272 148.03093 0.153 149.038605 0.172 149.71167 0.239 149.714813 0.653 149.718002 0.541 149.719879 0.255 149.721817 0.129 150.046524 1.098 151.05426 0.286 152.062073 0.473 153.069901 0.344 154.06517 0.411 156.044266 0.706 158.06015 0.121 161.038742 0.337 162.046555 0.482 163.054382 3.605 164.049606 0.879 164.06221 2.247 165.057526 0.168 165.070023 13.329 165.074265 0.135 166.065277 2.255 167.07309 2.325 168.057144 0.209 168.080826 0.848 169.064957 2.408 170.060226 0.136 173.038803 0.155 173.522095 0.296 173.524796 0.34 174.046646 2.47 175.041885 0.629 175.054459 0.713 176.062256 3.016 177.057556 1.213 177.070099 1.863 178.065262 0.481 178.077942 0.978 179.060577 0.418 179.073166 0.137 180.080948 0.888 181.076202 0.487 182.059998 0.65 182.084045 0.634 182.096558 1.162 183.080521 0.132 184.07579 0.928 188.049728 0.532 189.057449 0.271 190.065323 3.93 191.060532 0.131 191.067886 0.134 191.07312 6.971 192.068359 0.732 192.080902 5.788 193.065048 1.653 193.076218 2.75 193.088699 0.114 194.060242 1.429 194.083954 1.116 194.096756 0.152 195.068008 1.827 195.080704 0.254 195.089508 0.303 195.091904 0.56 196.075684 6.899 196.096451 0.254 196.09967 0.17 197.083969 0.393 197.107422 0.429 201.057556 3.522 202.065369 1.747 203.060638 1.029 204.055771 0.369 204.068405 1.066 205.076263 0.338 206.084106 0.529 207.091888 1.336 208.075897 1.246 208.098618 0.319 209.071396 0.328 209.107483 4.859 210.079071 0.768 210.091385 2.577 215.060181 0.132 216.068481 0.729 217.07637 0.705 218.084183 2.113 219.068283 3.472 219.091965 13.871 220.063339 0.3 220.065704 0.16 220.071426 0.308 220.075928 42.244999 220.08844 0.271 220.099472 1.516 221.071259 5.705 222.078979 11.435 223.086853 1.065 224.094528 1.596 225.102509 3.139 235.086884 1.173 236.094589 1.119 237.045868 0.666 237.058258 0.352 237.102493 100.0 237.147446 0.559 237.158661 0.742 251.117981 0.709 279.113342 2.884 297.123932 13.476 298.074707 1.077 END IONS BEGIN IONS TITLE=CCMSLIB00010133485 PEPMASS=297.123 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=MCE-DRUG NAME=215543-92-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O INCHI=InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- INCHIAUX=JNDVEAXZWJIOKB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133485 SCANS=3761 42.033852 0.733 55.017719 1.455 94.065094 0.256 108.044228 0.341 118.065063 0.375 120.080734 0.382 130.065521 0.28 146.059723 0.272 153.069839 0.344 154.06514 0.321 156.044235 0.706 165.06987 3.732 166.065063 0.281 167.072891 0.939 168.080765 0.848 177.070053 0.991 178.077972 0.458 180.080811 0.888 182.059952 0.65 182.096542 1.162 184.075638 0.928 191.072601 0.484 192.080658 4.536 193.075928 0.494 194.083755 1.116 195.067566 0.345 195.089508 0.303 196.075623 6.899 196.096451 0.254 197.083969 0.393 202.06546 0.388 207.091766 1.138 208.075714 1.246 208.098618 0.319 209.071579 0.276 209.107468 4.859 210.091339 2.577 218.084076 0.417 219.069168 0.434 219.091827 6.959 220.075699 17.264 220.098404 0.824 221.071045 1.489 222.078827 10.75 223.086868 1.065 224.094299 1.531 225.102417 2.622 235.086853 1.173 236.094559 1.119 237.045868 0.666 237.058258 0.352 237.102493 100.0 237.147446 0.559 237.158661 0.742 251.117981 0.709 279.113373 2.884 297.123932 13.476 298.074707 1.077 END IONS BEGIN IONS TITLE=CCMSLIB00010133486 PEPMASS=297.123 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=MCE-DRUG NAME=215543-92-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O INCHI=InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- INCHIAUX=JNDVEAXZWJIOKB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133486 SCANS=3762 42.033852 4.248 55.017803 8.426 94.065094 1.483 108.044228 1.978 118.065063 2.173 130.065521 1.622 146.059433 1.538 153.069839 1.993 154.06514 1.862 156.044235 4.092 165.06987 21.618 166.065063 1.63 167.072891 5.441 168.080765 4.911 177.070053 5.743 178.077972 2.652 180.080811 5.146 182.059952 3.764 182.096542 6.731 184.075638 5.375 191.072601 2.805 192.080658 26.273001 193.075928 2.864 194.083755 6.466 195.067566 1.999 195.089508 1.754 196.075623 39.965 196.096451 1.472 197.083969 2.275 202.06546 2.247 207.091766 6.594 208.075714 7.218 208.098618 1.849 209.071579 1.597 209.107468 28.148001 210.091339 14.926 218.084076 2.415 219.069168 2.511 219.091827 40.311001 220.075684 100.0 220.098404 4.772 221.071045 8.625 222.078796 62.27 223.086868 6.171 224.094223 8.869 225.102356 6.041 235.086853 6.795 236.094559 6.484 237.102325 77.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010133487 PEPMASS=297.123 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=MCE-DRUG NAME=215543-92-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O INCHI=InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- INCHIAUX=JNDVEAXZWJIOKB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133487 SCANS=3763 55.017483 0.505 120.080582 0.285 146.059998 0.272 196.075699 0.388 209.107422 0.72 220.075806 2.158 222.079437 0.45 224.094467 0.775 225.102325 2.622 237.046021 0.666 237.057648 0.352 237.102448 100.0 237.147446 0.559 237.158981 0.742 251.117783 0.709 279.113403 0.742 297.123322 1.027 298.074585 1.077 END IONS BEGIN IONS TITLE=CCMSLIB00010133488 PEPMASS=297.123 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=MCE-DRUG NAME=215543-92-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O INCHI=InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- INCHIAUX=JNDVEAXZWJIOKB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133488 SCANS=3764 120.080849 0.467 225.102783 1.01 237.045685 0.69 237.05899 0.365 237.102585 100.0 237.158203 0.62 251.11821 0.783 279.113373 3.523 297.123962 16.462999 298.074829 1.097 END IONS BEGIN IONS TITLE=CCMSLIB00010133489 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133489 SCANS=3765 41.038769 0.039 43.018009 1.397 45.033653 0.595 50.015175 0.039 51.023041 0.065 51.765026 0.023 52.030865 0.081 52.268951 0.029 53.002354 0.045 53.038708 0.128 55.017986 0.55 57.013561 1.387 57.033653 0.144 59.029202 0.354 60.275341 0.037 62.015179 0.073 63.022968 1.666 65.038689 0.802 67.054359 0.529 67.272339 0.229 67.276573 0.21 68.997215 0.074 69.033607 0.039 71.012901 0.035 71.04924 0.119 74.015144 0.169 75.022972 0.124 76.0308 0.082 77.03875 0.16 78.046532 0.331 79.017944 0.027 79.054367 0.194 80.025856 0.091 81.013535 0.626 81.033653 0.286 83.029175 5.417 83.032097 0.049 85.028564 0.377 86.015129 0.11 87.022957 1.206 88.0308 0.056 89.038612 0.273 91.054375 2.76 92.025894 0.04 93.070023 0.106 94.021355 0.04 95.042145 0.048 95.049309 3.573 96.037033 0.053 97.044861 0.059 98.01516 0.302 98.036407 0.072 99.022972 0.137 100.030815 0.076 102.046555 0.344 103.054359 0.361 105.013618 0.071 105.044853 0.13 105.069946 0.031 106.021385 0.051 106.041504 0.161 107.027107 0.02 107.029182 4.188 107.033432 0.032 107.049347 1.546 108.020752 0.037 108.057205 0.191 109.007248 0.041 109.028587 0.934 109.040558 0.033 109.044983 4.523 109.049332 0.033 109.064766 0.081 110.015129 0.182 111.022987 0.467 111.044197 0.03 112.030746 0.024 113.038956 0.64 115.045029 0.04 115.05442 1.684 117.070061 0.23 119.049416 0.11 120.037041 0.14 121.028549 0.021 121.045044 0.353 121.065002 4.592 122.01516 0.205 123.0242 0.988 123.036087 0.224 123.038849 0.042 123.044243 6.017 123.049438 0.038 123.060631 0.773 124.030853 0.052 125.038635 0.046 125.060066 0.062 126.046425 0.148 127.054482 0.087 129.013504 0.033 129.044968 0.107 130.041534 0.485 131.029251 0.089 131.049377 0.313 131.999527 0.032 132.037079 0.204 132.057205 0.023 133.007385 0.053 133.014648 0.061 133.021378 0.182 133.026199 0.126 133.030624 0.022 133.033875 0.023 133.03891 0.138 133.041855 0.022 133.044968 23.790001 133.050812 0.172 133.05426 0.043 133.05928 0.096 133.06456 0.561 133.07579 0.061 134.015182 0.156 134.052826 0.036 135.02298 0.209 135.044296 0.45 135.060684 2.124 136.031036 0.037 137.038635 0.174 138.046417 0.046 139.054276 0.084 143.060822 0.055 145.045181 0.033 145.065048 3.43 146.052933 2.379 147.044815 0.269 147.060715 3.429 149.707825 0.05 149.715424 0.102 149.71814 0.086 149.720505 0.059 149.723465 0.024 149.726822 0.025 149.731918 0.027 152.062134 0.124 153.070175 0.038 155.060699 0.322 157.044907 0.081 158.072937 0.08 159.060806 0.535 160.052155 0.029 160.068665 0.241 161.039948 0.467 161.076401 0.377 163.054794 0.176 164.0625 0.026 165.070221 0.604 168.037247 0.044 169.064987 0.037 170.052933 0.513 171.060822 0.687 172.06868 0.28 173.040192 0.034 173.051331 0.105 173.06012 0.041 173.076675 0.062 173.523666 0.063 173.526306 0.047 173.531265 0.049 174.046951 0.026 175.055664 0.05 176.062332 0.161 177.070206 0.924 178.07811 0.771 179.029388 0.066 179.086044 0.13 180.037064 0.026 181.045059 0.307 181.064957 0.023 182.052887 0.162 183.051254 0.085 183.060806 11.659 183.07048 0.068 183.073318 0.03 184.068771 0.461 185.038757 0.063 185.076569 0.287 186.046906 0.049 187.054474 0.478 188.062378 0.153 189.07019 3.422 190.078125 0.206 191.085999 0.327 192.037094 0.041 192.056824 0.024 193.065079 0.068 193.101898 0.087 194.052933 0.237 195.060791 0.145 195.080734 0.04 196.047363 0.039 196.068665 2.499 196.071991 0.056 196.07428 0.025 196.089706 0.047 197.065689 0.024 197.076492 3.306 198.047836 0.151 198.084412 1.268 199.055679 0.378 199.092224 0.059 200.062485 0.221 200.064331 0.05 201.070618 0.044 202.078171 0.216 203.029404 0.141 203.086197 0.203 204.037247 0.125 205.045044 0.779 205.065262 0.392 206.052887 0.416 206.073212 0.469 207.037842 0.047 207.049179 0.067 207.051697 0.061 207.060791 10.092 207.069855 0.065 207.072205 0.074 207.080795 0.06 208.056992 0.043 208.059113 0.023 208.068726 5.774 208.080276 0.025 208.088608 0.069 209.030869 0.062 209.06105 0.039 209.064758 0.1 209.067001 0.068 209.076523 13.876 209.085663 0.045 209.088135 0.079 210.047913 0.046 210.084442 2.286 211.055969 1.478 211.092346 0.461 212.063782 0.75 213.071426 0.327 213.107834 0.103 216.037323 0.088 216.057632 0.024 217.045288 0.063 217.065506 0.085 218.053024 0.872 218.073257 0.182 219.061066 0.312 219.081512 0.049 220.068939 2.339 221.060043 0.04 221.07663 0.494 221.09697 0.319 222.084885 0.09 223.056 0.458 223.092636 0.178 224.063751 0.175 225.071533 2.449 226.027802 0.05 226.066254 0.049 226.068771 0.033 226.079407 7.607 226.089783 0.034 226.092499 0.046 227.050522 0.044 227.087189 0.644 231.081207 0.089 233.060196 0.054 233.076828 0.238 234.068192 0.49 235.055862 0.265 235.076248 0.065 236.063904 3.586 237.071701 2.789 238.079498 2.099 239.050858 0.571 239.087265 0.266 240.058472 0.047 240.095016 0.174 241.066849 0.039 241.088074 0.111 241.091446 0.114 241.097153 0.167 241.102707 16.822001 241.114258 0.054 241.117233 0.091 242.074707 0.042 247.067383 0.139 249.071625 0.039 249.091599 0.404 250.079849 0.118 251.08725 0.713 252.058533 0.408 252.095032 0.098 253.066452 2.624 253.071808 0.048 254.051163 0.042 254.074219 3.767 267.082489 0.226 268.090027 0.076 268.953674 0.054 268.971527 0.056 268.991364 0.092 269.00943 0.224 269.029602 0.703 269.043701 0.644 269.056763 0.021 269.080292 0.241 269.084351 0.179 269.097809 100.0 269.111267 0.132 269.114807 0.215 269.119812 0.095 269.124451 0.051 269.152618 0.487 269.166016 0.756 269.185913 0.264 269.205383 0.132 269.2229 0.083 270.101807 0.094 340.17099 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010133490 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133490 SCANS=3766 41.038769 0.039 43.018021 1.397 45.03368 0.595 53.038673 0.047 55.018028 0.356 57.033684 0.144 65.038727 0.251 67.054398 0.444 67.271866 0.229 67.276573 0.21 68.997345 0.042 71.04924 0.119 77.038773 0.122 78.046562 0.068 79.05442 0.135 80.025948 0.062 81.033676 0.286 83.029419 0.049 85.028603 0.377 91.054428 1.071 93.070053 0.106 95.042145 0.048 95.04937 2.872 102.04702 0.075 103.054405 0.277 105.044693 0.051 106.041664 0.057 107.049408 1.546 108.057266 0.191 109.028625 0.514 109.045059 4.032 109.064529 0.078 113.040001 0.084 115.045029 0.04 115.05452 1.141 117.070114 0.23 119.049553 0.11 121.045082 0.353 121.065102 4.592 123.024399 0.988 123.036957 0.143 123.044312 4.87 123.060738 0.773 125.060257 0.062 127.054558 0.08 130.041687 0.258 131.049484 0.294 133.014648 0.061 133.021378 0.182 133.026199 0.126 133.045135 23.790001 133.059677 0.096 133.064255 0.561 133.07579 0.061 135.044357 0.331 135.06076 2.124 143.060822 0.055 145.06517 3.43 146.05307 1.558 147.045258 0.269 147.060791 3.429 155.060806 0.211 158.073196 0.069 159.060913 0.535 160.068787 0.241 161.040009 0.228 161.076614 0.136 163.055679 0.081 165.070389 0.351 170.053513 0.124 171.061005 0.258 172.068787 0.17 173.076843 0.062 173.523117 0.051 173.531265 0.049 176.062561 0.044 177.070633 0.097 178.078308 0.322 179.086273 0.13 183.061081 4.067 184.068893 0.461 185.076752 0.287 189.070435 1.852 190.078308 0.198 191.086227 0.327 193.102081 0.087 195.060959 0.145 195.080673 0.04 196.047363 0.039 196.068985 1.576 196.071991 0.056 196.089706 0.047 197.076736 1.214 198.049133 0.082 198.084549 1.268 199.056152 0.242 199.092392 0.059 200.064331 0.05 201.070648 0.044 202.078186 0.208 203.086334 0.203 205.065552 0.18 206.07338 0.469 207.037842 0.047 207.061279 2.024 208.069016 4.807 209.030869 0.062 209.076813 9.793 210.084778 1.947 211.056198 1.478 211.092575 0.452 212.063965 0.75 213.071808 0.327 217.066238 0.074 218.052994 0.044 218.073471 0.182 219.06134 0.307 219.082047 0.049 220.069061 1.876 221.076599 0.494 221.097595 0.304 222.085083 0.09 223.056213 0.458 223.093094 0.141 224.063934 0.088 225.071945 1.243 226.027802 0.05 226.079681 7.607 227.050461 0.044 227.087433 0.168 231.081497 0.083 233.07695 0.238 234.06839 0.49 235.055786 0.157 235.076889 0.065 236.064087 3.586 237.071838 2.789 238.079636 2.099 239.051071 0.571 239.087402 0.262 240.095123 0.174 241.103088 5.019 242.075119 0.042 247.067535 0.139 249.092056 0.167 250.080231 0.118 251.087616 0.301 252.059174 0.152 252.095123 0.083 253.066727 2.624 253.071808 0.048 254.051163 0.042 254.074692 2.853 267.082886 0.157 268.090179 0.076 268.953674 0.054 268.971527 0.056 268.991364 0.092 269.00943 0.224 269.029602 0.703 269.043701 0.644 269.0979 100.0 269.152618 0.487 269.166016 0.756 269.185913 0.264 269.205383 0.132 269.2229 0.083 270.101929 0.094 340.17099 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010133491 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133491 SCANS=3767 41.038769 0.165 43.018032 5.873 45.03368 2.499 53.038673 0.197 55.018028 1.498 57.033684 0.606 65.038727 1.053 67.054398 1.868 68.997345 0.176 71.04924 0.502 77.038773 0.513 78.046562 0.286 79.05442 0.568 80.025948 0.26 81.033676 1.203 83.029419 0.205 85.028603 1.585 91.054428 4.503 93.070053 0.447 95.042145 0.202 95.04937 12.074 102.04702 0.314 103.054405 1.166 105.044693 0.213 106.041664 0.239 107.049416 6.497 108.057266 0.803 109.028717 2.159 109.045059 16.947001 109.064529 0.327 113.040001 0.353 115.045029 0.167 115.05452 4.795 117.070114 0.969 119.049553 0.464 121.045082 1.484 121.065094 19.299999 123.024384 4.153 123.036957 0.6 123.044357 20.472 123.060738 3.251 125.060257 0.261 127.054558 0.334 130.041687 1.085 131.049484 1.235 133.014648 0.258 133.021378 0.766 133.026199 0.531 133.045135 100.0 133.059677 0.405 133.064255 2.356 133.07579 0.257 135.044388 1.392 135.06076 8.929 143.060822 0.233 145.06517 14.417 146.053055 6.55 147.045258 1.133 147.060806 14.414 155.060806 0.886 158.073196 0.291 159.060913 2.25 160.068787 1.011 161.040146 0.96 161.076752 0.293 163.055679 0.341 165.070389 1.473 170.053513 0.523 171.061005 1.084 172.068787 0.714 173.076843 0.259 173.531265 0.204 176.062561 0.184 177.070633 0.408 178.078308 1.355 179.086273 0.545 183.061081 17.094 184.068893 1.937 185.076752 1.207 189.070435 7.786 190.078308 0.833 191.086227 1.374 193.102081 0.364 195.060959 0.608 195.080673 0.167 196.047363 0.163 196.068985 6.626 196.089706 0.199 197.076736 5.101 198.049133 0.344 198.084549 5.328 199.056152 1.019 199.092392 0.246 200.064331 0.208 201.070648 0.185 202.078186 0.876 203.086334 0.853 205.065552 0.755 206.07338 1.972 207.037842 0.199 207.061279 8.509 208.069016 20.205 209.030869 0.26 209.076813 41.164001 210.084778 8.186 211.056198 6.215 211.092606 1.899 212.063965 3.152 213.071808 1.376 217.066238 0.311 218.052994 0.185 218.073471 0.767 219.06134 1.291 219.082047 0.204 220.069061 7.884 221.076599 2.077 221.097595 1.278 222.085083 0.379 223.056213 1.925 223.093094 0.593 224.063934 0.37 225.071945 5.227 226.027802 0.21 226.079681 31.974001 227.050461 0.186 227.087738 0.511 231.081497 0.35 233.07695 1.002 234.06839 2.061 235.055786 0.661 235.076889 0.272 236.064072 15.072 237.071823 11.722 238.079697 8.821 239.051071 2.402 239.087402 1.102 240.095123 0.731 241.103195 6.861 242.075119 0.177 247.067535 0.585 249.091797 0.701 250.080231 0.497 251.087631 1.265 252.059174 0.639 252.095123 0.347 253.066727 11.03 254.051163 0.175 254.074631 11.993 267.082672 0.658 268.090179 0.32 269.098175 3.518 END IONS BEGIN IONS TITLE=CCMSLIB00010133492 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133492 SCANS=3768 43.017948 0.054 67.27182 0.229 67.276535 0.21 109.028389 0.07 123.044113 0.419 133.045151 0.342 147.060791 0.102 196.071991 0.056 209.077103 0.146 226.079086 0.067 227.086365 0.045 237.071823 0.163 238.077835 0.054 241.102921 1.634 254.075485 0.238 267.082794 0.07 268.953674 0.054 268.99118 0.092 269.009308 0.224 269.029572 0.703 269.043671 0.644 269.097778 100.0 269.152618 0.487 269.165955 0.756 269.185852 0.264 269.205139 0.132 269.222931 0.083 270.101746 0.094 340.17099 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010133493 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133493 SCANS=3769 43.01796 0.278 67.271919 0.227 67.276619 0.203 107.049332 0.16 109.028503 0.275 109.045097 0.083 121.065277 0.106 123.024658 0.059 123.044228 1.75 133.04509 1.559 135.044281 0.128 135.060883 0.142 145.065063 0.165 146.053574 0.053 147.060638 0.547 161.039658 0.111 161.076553 0.158 173.523117 0.059 209.076874 0.705 211.092422 0.115 226.079819 0.371 227.087494 0.195 236.064575 0.092 237.071899 0.634 238.079468 0.191 241.103119 5.816 249.092361 0.156 251.087585 0.207 253.071808 0.056 254.074692 0.679 267.083191 0.135 268.971527 0.064 268.991547 0.091 269.009583 0.25 269.029633 0.713 269.043732 0.599 269.098022 100.0 269.152649 0.507 269.166077 0.747 269.186005 0.233 269.205627 0.136 269.222839 0.079 270.102203 0.076 END IONS BEGIN IONS TITLE=CCMSLIB00010133494 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133494 SCANS=3770 42.904709 0.13 42.907085 0.091 51.023014 0.014 55.029144 0.014 57.013569 0.047 58.766087 0.011 59.017471 0.138 59.019577 0.124 60.851051 0.048 60.855076 0.044 62.772469 0.243 62.775837 0.303 63.022987 0.065 65.013512 0.011 67.029106 0.021 75.022972 0.012 78.033867 0.049 80.0495 0.068 81.013535 0.044 83.029221 0.033 85.007278 0.017 86.015167 0.03 87.022957 0.091 88.018272 0.016 89.038628 0.018 90.046432 0.014 92.024345 0.033 95.049217 0.013 96.044434 0.083 98.015129 0.011 99.022972 0.014 105.01355 0.037 106.0214 0.023 107.029236 0.065 108.037018 0.079 109.007332 0.026 110.015175 0.035 111.02298 0.06 112.018272 0.018 115.041702 0.016 116.049553 0.012 117.057358 0.054 119.035263 0.058 122.015152 0.012 126.033829 0.029 129.013565 0.019 131.029251 0.052 132.024506 0.015 132.037094 0.104 133.032227 0.015 133.044876 0.052 134.015152 0.016 134.040192 0.012 135.023163 0.014 135.047989 0.011 136.061813 1.506 137.038651 0.054 137.045975 0.085 138.046555 0.013 144.044434 0.024 146.040161 0.644 146.052628 0.011 147.060181 0.025 149.703705 0.012 149.711105 0.024 149.713501 0.034 149.716202 0.057 149.718475 0.03 149.723785 0.024 149.727158 0.018 150.047653 0.018 150.951157 0.081 154.040054 0.063 157.044998 0.021 158.040192 0.059 158.052734 0.049 161.063782 0.015 163.055298 0.016 164.050766 0.401 165.057571 0.022 167.07283 0.01 170.060425 0.012 172.055984 0.147 173.051315 0.014 173.518555 0.03 173.521927 0.02 173.523865 0.038 173.526413 0.024 173.52887 0.028 180.037186 0.03 181.045029 0.201 182.040344 0.06 182.052933 0.407 183.048187 0.083 183.060715 0.06 184.056015 0.129 185.063812 1.831 186.047836 0.06 186.058899 0.012 187.042068 0.015 187.055527 0.016 188.049881 0.124 189.057556 0.14 190.052826 0.013 190.065399 0.057 192.068314 0.02 193.052444 0.011 193.065109 0.022 194.052948 0.016 194.060364 0.021 195.048111 0.028 195.060654 0.013 196.055969 0.147 197.051224 0.042 197.945724 0.025 201.057953 0.051 202.06543 0.089 203.06073 0.017 204.081009 0.018 206.040405 0.173 207.036072 0.017 207.048203 0.152 207.06813 0.046 208.044373 0.023 208.056046 2.242 209.051483 0.09 209.0578 0.015 209.063889 1.315 210.059143 1.003 210.071701 0.11 211.042877 0.012 212.050949 0.026 213.045197 0.04 214.052917 0.08 215.060776 0.198 216.068634 0.359 217.076477 0.103 219.04866 0.011 220.076096 0.011 221.051254 0.029 221.063904 0.045 222.071747 0.226 223.067032 0.023 223.079269 0.014 224.087479 0.181 225.058792 0.028 225.083084 0.038 226.066742 0.039 227.060974 0.026 228.06871 0.03 229.076492 0.137 230.084442 0.014 231.092026 0.152 232.043564 0.028 232.063538 0.012 232.101334 0.032 233.051376 0.243 233.063507 0.018 234.052094 0.015 234.059219 1.222 234.071655 0.043 235.053207 0.032 235.056061 0.028 235.061478 0.072 235.067062 4.364 235.079529 0.023 235.986038 0.045 236.002396 0.09 236.018463 0.378 236.030411 0.233 236.037491 0.011 236.044937 0.023 236.048584 0.022 236.052551 0.045 236.05661 0.079 236.060654 0.156 236.063614 0.223 236.069443 0.107 236.074753 57.526001 236.085968 0.113 236.08873 0.168 236.09288 0.066 236.096649 0.036 236.100693 0.028 236.108353 0.018 236.112671 0.012 236.119461 0.395 236.130661 0.445 236.146957 0.18 236.162384 0.082 236.178543 0.052 236.192856 0.027 236.211105 0.029 237.078033 0.071 247.067108 0.062 248.074707 0.043 249.082718 1.671 250.090775 1.231 251.036774 0.532 251.049362 0.462 251.065369 0.012 251.069687 0.023 251.073776 0.037 251.078491 0.071 251.082535 0.249 251.085693 0.144 251.098038 100.0 251.110275 0.234 251.113297 0.203 251.118134 0.08 251.122238 1.137 251.126541 0.027 251.130905 0.019 251.135635 0.011 251.145615 0.843 251.159454 0.73 251.177612 0.336 251.19455 0.186 251.211487 0.081 251.229034 0.061 251.263794 0.029 252.101257 0.122 386.152802 6.219 386.270874 0.043 END IONS BEGIN IONS TITLE=CCMSLIB00010133495 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133495 SCANS=3771 42.904709 0.13 42.907085 0.091 59.016647 0.138 59.020443 0.124 60.851051 0.048 60.855076 0.044 62.772198 0.243 62.776352 0.303 80.049507 0.068 96.044487 0.038 117.057388 0.054 119.035301 0.038 136.061798 1.506 137.046051 0.085 147.059982 0.025 149.717773 0.024 149.723785 0.024 150.951157 0.081 172.056213 0.147 173.518555 0.03 173.522171 0.034 173.52887 0.028 184.056152 0.084 185.064636 0.04 197.945724 0.025 209.064392 0.026 210.072006 0.053 224.087723 0.181 225.083328 0.038 231.09198 0.152 232.101776 0.032 234.071747 0.043 235.068695 0.162 235.986038 0.045 236.002396 0.09 236.018463 0.378 236.030411 0.233 236.074829 57.526001 236.119461 0.395 236.130661 0.445 236.146957 0.18 236.162384 0.082 236.178543 0.052 236.192856 0.027 236.211105 0.029 237.077682 0.071 249.083099 1.039 250.090942 1.231 251.036774 0.532 251.049362 0.462 251.097992 100.0 251.122238 1.137 251.145615 0.843 251.159454 0.73 251.177612 0.336 251.19455 0.186 251.211487 0.081 251.229034 0.061 251.263794 0.029 252.101028 0.122 386.152802 6.219 386.270874 0.043 END IONS BEGIN IONS TITLE=CCMSLIB00010133496 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133496 SCANS=3772 59.016647 0.24 59.020443 0.216 60.851051 0.084 60.855076 0.077 62.77235 0.205 62.776512 0.179 80.049507 0.118 96.044487 0.066 117.057388 0.093 119.035301 0.065 136.061951 2.618 137.046051 0.147 147.059982 0.044 150.951157 0.141 172.056213 0.256 173.519424 0.052 173.52887 0.05 184.056152 0.146 185.064636 0.069 209.064392 0.045 210.072006 0.093 224.087723 0.314 225.083328 0.066 231.09198 0.265 234.071747 0.075 235.068695 0.281 235.986038 0.079 236.002396 0.157 236.018463 0.658 236.030411 0.404 236.074814 100.0 236.119461 0.687 236.130661 0.774 236.146957 0.312 236.162384 0.143 236.178543 0.091 236.192856 0.048 236.211105 0.05 237.077682 0.124 249.083023 1.806 250.090866 2.14 251.036789 0.497 251.049408 0.452 251.098282 83.267998 251.14595 0.438 251.160126 0.573 251.177826 0.256 251.194427 0.116 251.211884 0.078 252.100708 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010133497 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133497 SCANS=3773 62.771984 0.22 62.776218 0.303 136.061569 1.302 173.522171 0.034 197.945724 0.025 232.101974 0.031 236.075378 0.906 249.083038 0.127 250.091064 0.125 251.097702 100.0 251.122238 1.137 251.145447 0.843 251.158615 0.73 251.177475 0.336 251.19455 0.186 251.210938 0.081 251.228958 0.061 251.263596 0.029 252.100708 0.122 386.152618 0.533 END IONS BEGIN IONS TITLE=CCMSLIB00010133498 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133498 SCANS=3774 42.904709 0.15 42.907085 0.105 62.77232 0.281 62.776466 0.239 136.061966 0.628 149.717773 0.027 149.723785 0.028 173.517578 0.031 232.101578 0.037 236.076859 0.373 249.084183 0.092 250.091751 0.123 251.036758 0.616 251.049347 0.535 251.098175 100.0 251.145721 0.538 251.16011 0.687 251.177673 0.29 251.194595 0.143 251.211929 0.07 251.229126 0.055 251.263992 0.032 252.101608 0.116 386.152832 7.204 386.270874 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010133499 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133499 SCANS=3775 59.016647 0.24 59.020443 0.216 60.851051 0.084 60.855076 0.077 62.77235 0.205 62.776512 0.179 80.049507 0.118 96.044487 0.066 117.057388 0.093 119.035301 0.065 136.061951 2.618 137.046051 0.147 147.059982 0.044 172.056213 0.256 173.519424 0.052 184.056152 0.146 185.064636 0.069 209.064392 0.045 210.072006 0.093 224.087723 0.314 225.083328 0.066 231.09198 0.265 234.071747 0.075 235.068695 0.281 235.986038 0.079 236.002396 0.157 236.018463 0.658 236.030411 0.404 236.074814 100.0 236.119461 0.687 236.130661 0.774 236.146957 0.312 236.162384 0.143 236.178543 0.091 236.192856 0.048 236.211105 0.05 237.077682 0.124 249.083023 1.806 250.090866 2.14 251.036789 0.497 251.049408 0.452 251.098282 83.267998 251.14595 0.438 251.160126 0.573 251.177826 0.256 251.194427 0.116 251.211884 0.078 252.100708 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010133500 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133500 SCANS=3776 62.771984 0.22 62.776218 0.303 136.061569 1.302 173.522903 0.034 232.101974 0.031 236.075378 0.906 249.083038 0.127 250.091064 0.125 251.097702 100.0 251.122238 1.137 251.145447 0.843 251.158615 0.73 251.177475 0.336 251.19455 0.186 251.210938 0.081 251.228958 0.061 251.263596 0.029 252.100708 0.122 386.152618 0.533 END IONS BEGIN IONS TITLE=CCMSLIB00010133501 PEPMASS=386.152 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=MCE-DRUG NAME=AMG319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2ccc(F)cc2nc1-c1ccccn1 INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 INCHIAUX=KWRYMZHCQIOOEB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133501 SCANS=3777 42.904709 0.15 42.907085 0.105 62.77232 0.281 62.776466 0.239 136.061966 0.628 149.723785 0.028 173.517578 0.031 232.101578 0.037 236.076859 0.373 249.084183 0.092 250.091751 0.123 251.036758 0.616 251.049347 0.535 251.098175 100.0 251.145721 0.538 251.16011 0.687 251.177673 0.29 251.194595 0.143 251.211929 0.07 251.229126 0.055 251.263992 0.032 252.101608 0.116 386.152832 7.204 386.270874 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010133502 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133502 SCANS=3778 41.038643 0.175 42.033905 1.055 43.343246 0.19 43.34568 0.141 44.04958 0.042 48.984028 0.122 50.015213 0.041 51.022972 0.359 52.018215 0.249 52.0308 0.243 55.017914 0.051 56.049507 0.809 62.015125 0.19 63.022942 1.423 64.018219 0.047 64.030792 0.072 65.038605 0.256 66.033829 1.616 66.046333 0.044 67.010696 0.102 67.014709 0.083 67.017807 0.095 68.013039 0.046 68.049492 0.106 69.033562 0.043 72.98394 0.842 74.999603 0.26 78.033813 1.322 79.041634 1.69 82.028717 0.137 84.044395 0.088 89.038589 3.491 89.040977 0.037 90.046417 1.237 92.036903 0.087 93.044739 3.246 94.028687 0.049 95.060371 0.036 96.044388 2.645 98.999619 1.63 111.031509 0.072 119.023972 0.068 121.013237 0.078 121.019218 0.185 121.023224 0.111 121.034447 0.146 121.039635 32.037998 121.042778 0.318 121.047508 0.523 121.05558 0.194 121.060181 0.249 121.066101 0.097 124.007416 0.036 124.987244 0.154 124.998276 0.037 125.00396 0.052 125.007729 0.134 125.009895 0.247 125.015251 100.0 125.017693 0.955 125.020752 0.514 125.023964 1.692 125.032097 0.933 125.036652 0.892 125.042892 0.302 125.048988 0.178 125.054703 0.09 128.049545 0.054 149.690796 0.038 149.701797 0.065 149.705627 0.082 149.709442 0.13 149.71431 0.167 149.716583 0.194 149.721497 0.106 149.725235 0.108 149.729156 0.071 149.736511 0.034 173.520966 0.11 173.524597 0.12 173.527939 0.094 204.080933 0.045 240.058105 0.471 242.073486 0.141 267.966614 0.117 267.985291 0.345 267.998901 0.296 268.035675 0.086 268.052856 46.367001 268.066101 0.046 268.069641 0.109 268.107147 0.2 268.121033 0.33 268.140076 0.104 362.105743 3.296 390.101013 9.228 END IONS BEGIN IONS TITLE=CCMSLIB00010133503 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133503 SCANS=3779 43.343246 0.19 43.34568 0.141 67.010696 0.102 67.015259 0.083 89.038666 0.422 93.044586 0.133 96.04438 2.643 98.999664 0.171 121.013237 0.078 121.019218 0.185 121.023224 0.111 121.03965 32.037998 121.047684 0.523 121.05558 0.194 121.060181 0.249 121.066101 0.097 124.987244 0.154 125.015244 100.0 125.024094 1.692 125.032097 0.933 125.036652 0.892 125.042892 0.302 125.048988 0.178 125.054703 0.09 173.520462 0.11 173.524628 0.113 173.528351 0.094 240.058426 0.471 242.073486 0.141 267.966614 0.117 267.985291 0.345 267.998901 0.296 268.052917 46.367001 268.107147 0.2 268.121033 0.33 268.140076 0.104 362.105743 3.296 390.101013 9.228 END IONS BEGIN IONS TITLE=CCMSLIB00010133504 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133504 SCANS=3780 89.038666 0.422 93.044586 0.133 96.044296 0.747 98.999664 0.171 121.039604 18.708 121.048027 0.321 121.055298 0.153 121.059998 0.153 124.987244 0.154 125.015221 100.0 125.024094 1.692 125.032097 0.933 125.036652 0.892 125.042892 0.302 125.048988 0.178 125.054703 0.09 173.528687 0.094 240.058533 0.471 268.053467 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010133505 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133505 SCANS=3781 67.010696 0.221 67.015259 0.179 96.044426 5.701 121.013237 0.168 121.019272 0.4 121.023224 0.239 121.039696 69.096001 121.05584 0.417 121.060265 0.536 121.066101 0.21 125.01545 19.52 173.520462 0.237 173.527237 0.193 240.05809 0.315 267.966614 0.253 267.985107 0.744 267.998901 0.638 268.052948 100.0 268.107147 0.431 268.121033 0.712 268.140076 0.225 362.105927 2.957 390.101318 2.241 END IONS BEGIN IONS TITLE=CCMSLIB00010133506 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133506 SCANS=3782 43.343246 0.726 43.34568 0.537 96.044357 8.995 121.019142 0.518 121.039627 100.0 121.04747 1.998 121.055542 0.657 121.060219 0.829 125.016068 2.058 173.524628 0.431 173.529465 0.24 242.073486 0.539 267.98587 0.459 268.052826 68.799004 362.105682 12.6 390.100983 35.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010133507 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133507 SCANS=3783 89.038666 0.422 93.044586 0.133 96.044296 0.747 98.999664 0.171 121.039604 18.708 121.048027 0.321 121.055298 0.153 121.059998 0.153 124.987244 0.154 125.015221 100.0 125.024094 1.692 125.032097 0.933 125.036652 0.892 125.042892 0.302 125.048988 0.178 125.054703 0.09 173.528687 0.094 240.058533 0.471 268.053467 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010133508 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133508 SCANS=3784 67.010696 0.221 67.015259 0.179 96.044441 5.701 121.013237 0.168 121.019272 0.4 121.023224 0.239 121.039711 69.096001 121.05584 0.417 121.060265 0.536 121.066101 0.21 125.015465 19.52 173.527237 0.193 240.05809 0.315 267.966614 0.253 267.985107 0.744 267.998901 0.638 268.052948 100.0 268.107147 0.431 268.121033 0.712 268.140076 0.225 362.105927 2.957 390.101318 2.241 END IONS BEGIN IONS TITLE=CCMSLIB00010133509 PEPMASS=390.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Indibulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133509 SCANS=3785 43.343246 0.726 43.34568 0.537 96.044365 8.995 121.019142 0.518 121.039635 100.0 121.04747 1.998 121.055542 0.657 121.060219 0.829 125.016068 2.058 173.529465 0.24 242.073486 0.539 267.98587 0.459 268.052826 68.799004 362.105682 12.6 390.100952 35.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010133510 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133510 SCANS=3786 41.038654 0.709 46.132893 1.506 51.022976 3.086 53.038631 2.515 56.049408 1.414 63.022938 1.609 65.038574 16.455999 67.054214 0.945 77.038582 3.51 78.046387 6.383 79.054207 4.522 89.038559 0.949 91.054199 40.153999 92.049423 1.283 93.06987 2.146 95.049133 14.447 102.04641 0.895 103.054214 5.705 104.0495 1.378 104.062042 8.468 105.044708 1.983 105.05719 9.638 106.065147 1.705 107.085388 4.16 115.054184 2.743 116.049469 1.743 117.05722 3.149 117.069801 5.08 118.065079 5.816 119.060394 2.607 119.073067 3.955 119.085434 100.0 120.068054 6.44 128.049377 0.888 129.033401 0.871 129.044785 0.838 129.057358 0.868 130.065125 1.625 131.060333 1.962 132.06813 8.776 132.080704 9.325 133.075989 2.664 134.060013 1.566 134.08374 3.91 135.080017 4.141 142.052704 1.07 143.060333 3.116 144.055725 1.004 144.080795 6.825 147.091705 2.978 149.705109 1.245 149.709946 1.32 149.711502 0.843 149.712845 4.058 149.7164 4.776 149.718979 2.733 149.720901 0.723 149.724411 1.836 149.728012 1.111 149.7341 0.754 155.060394 1.421 157.063416 1.098 161.071014 0.895 162.091629 2.815 163.099335 4.337 170.071457 1.483 173.519287 1.959 173.5224 1.982 173.524872 3.266 177.101944 1.55 178.110367 9.528 184.087128 1.81 229.076065 0.826 243.079483 1.225 243.091919 1.216 244.087189 3.697 245.094925 1.889 245.107407 0.857 246.102631 1.044 254.071579 1.511 255.079269 0.968 256.087128 2.292 257.095123 0.896 258.102936 2.561 260.106781 3.293 268.087616 0.918 270.102936 0.67 271.098633 0.803 273.114685 3.512 281.082428 1.307 282.090424 2.686 283.098145 8.723 284.10611 4.016 285.114044 9.986 286.121704 20.667 287.129669 18.712999 288.137085 2.615 297.113953 0.95 301.110016 2.36 312.124451 1.347 313.109161 2.357 313.145844 3.048 315.125092 2.096 316.121155 1.586 318.111115 1.957 328.120361 4.631 329.124786 1.523 331.156372 3.692 342.135101 16.298 343.131409 5.449 343.1427 1.131 344.149963 1.972 356.13501 7.12 357.142822 7.946 357.146515 2.131 368.137634 1.453 369.14621 16.604 370.15448 9.047 370.166168 1.216 371.161957 5.026 372.169769 1.859 397.178711 2.779 415.187683 76.616997 END IONS BEGIN IONS TITLE=CCMSLIB00010133511 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133511 SCANS=3787 46.132893 1.966 56.049408 1.845 91.054024 5.812 105.05719 12.579 106.065292 2.225 107.085388 5.43 117.057182 3.261 117.069542 1.914 118.065041 3.708 119.073441 2.43 119.085281 70.902 120.068054 8.405 130.065094 2.121 132.068146 11.454 132.080704 12.171 134.083679 5.104 135.080017 5.404 144.080795 8.908 147.091705 3.887 162.091629 3.674 163.099335 5.66 173.519287 2.557 173.525314 3.261 177.101944 2.023 178.110367 12.435 184.087128 2.362 260.106781 4.298 273.114685 4.584 284.106995 3.471 285.114594 13.034 286.122162 23.368999 287.130249 13.731 288.136658 2.531 301.110016 3.081 313.109741 3.077 313.145996 3.978 315.125092 2.736 316.121155 2.071 328.120636 6.044 329.124786 1.988 331.156372 4.818 342.135681 11.27 343.13269 6.882 344.149139 2.574 356.13501 9.293 357.142822 10.371 357.146515 2.781 369.147186 18.163 370.155914 11.085 371.16275 6.56 372.169769 2.427 397.178711 3.628 415.187683 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133512 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133512 SCANS=3788 56.049408 3.589 91.054024 11.304 105.057182 24.465 106.065292 4.328 107.085388 10.56 117.057182 6.342 117.069542 3.723 118.064896 7.211 119.073441 4.726 119.085396 100.0 120.068054 16.347 130.065094 4.126 132.068146 22.277 132.080704 23.671 134.083679 9.926 144.080795 15.297 147.091705 7.56 162.091629 7.145 163.099197 9.394 177.101944 3.935 178.110382 24.184999 184.087128 4.594 260.106781 8.36 273.114685 8.915 284.106995 6.751 285.114655 25.35 286.12207 45.450001 287.129974 24.419001 288.136658 4.923 301.10968 5.992 313.109955 5.41 316.121155 4.027 328.120117 11.756 329.124786 3.867 342.135254 13.575 343.133484 8.073 344.14859 4.508 356.134521 18.073999 357.146515 5.409 369.147339 11.595 370.157074 7.973 END IONS BEGIN IONS TITLE=CCMSLIB00010133513 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133513 SCANS=3789 46.132893 1.966 119.085075 70.902 135.080017 5.404 173.519287 2.557 415.1875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133514 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133514 SCANS=3790 91.054016 3.529 105.057228 4.487 107.085396 4.748 118.065208 5.497 119.085419 100.0 132.080688 12.363 134.083694 4.88 144.080795 14.992 163.099457 9.526 173.525314 5.488 178.110336 16.813 285.114532 17.316999 286.122589 8.061 287.130493 23.108999 301.110443 4.021 313.109558 5.178 313.145996 6.694 315.125092 4.604 328.121918 4.086 331.156372 8.109 342.135925 18.968 343.132202 11.582 344.149628 4.332 356.13559 13.449 357.142822 17.454 369.147125 30.569 370.155487 18.656 371.16275 11.04 372.169769 4.084 397.178711 6.105 415.188904 23.389999 END IONS BEGIN IONS TITLE=CCMSLIB00010133515 PEPMASS=437.042 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=MCE-DRUG NAME=NELOTANSERIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133515 SCANS=3791 42.033913 1.892 50.015175 0.718 51.004124 1.304 51.022984 2.742 52.030807 2.634 53.038635 0.798 54.033859 1.338 57.013554 1.365 57.04472 4.518 62.015106 2.368 63.022945 7.855 65.038589 2.186 67.02906 11.762 72.036964 0.782 75.004105 2.11 75.022942 1.673 77.038567 1.816 78.033852 0.655 79.054222 2.313 80.025665 1.045 80.049461 2.507 81.013496 6.621 82.021332 11.555 83.029144 0.959 83.060295 0.729 88.030678 1.103 89.026016 0.759 89.038551 6.432 90.033829 1.732 90.04644 1.901 91.041626 0.812 91.054207 1.327 92.049477 1.534 93.057335 2.328 95.049149 4.714 95.060364 0.677 96.04438 1.28 98.036232 1.192 101.019753 13.336 102.02758 15.459 102.046425 0.809 103.041634 2.085 103.054253 3.208 104.049477 5.141 105.044746 1.589 106.065155 9.179 107.060455 0.683 108.024307 0.65 108.044441 0.574 109.032234 11.391 110.040085 0.546 110.060051 0.758 113.038635 0.579 114.033836 3.59 115.041641 9.978 115.054253 2.344 116.03688 0.583 116.049492 7.172 117.044769 1.193 117.05732 5.661 118.052567 2.444 118.065208 0.787 119.036522 1.617 119.060432 1.464 120.044441 0.868 128.036942 0.692 128.0495 3.919 129.033936 0.64 129.038422 100.0 129.040619 1.112 129.044556 2.008 129.057373 1.79 130.028717 2.219 130.039993 0.628 130.046432 1.309 130.052658 0.631 130.065155 5.388 131.036591 1.438 131.049164 0.895 131.06041 4.214 132.044418 19.797001 132.068237 1.763 132.080963 0.733 133.052261 0.655 133.07605 6.124 133.960052 0.644 134.060104 4.367 140.04953 1.331 141.044739 3.07 142.052582 5.604 143.036606 7.315 143.047897 1.201 143.06044 4.234 144.031815 4.509 144.044449 2.58 144.055695 0.762 144.068314 0.73 145.039658 2.561 145.052261 2.948 145.07608 1.35 146.04747 2.646 146.060089 2.118 147.055328 0.767 148.039307 1.859 148.063156 1.129 149.702286 0.947 149.707184 0.681 149.711578 1.532 149.714981 2.562 149.718399 2.681 149.721497 0.621 149.727753 1.244 155.060257 1.536 156.044403 4.294 156.05542 0.736 156.068237 0.676 157.039703 4.544 157.063522 1.685 158.04747 1.52 158.059937 2.268 158.07135 3.33 159.03154 2.843 159.055374 7.08 159.067871 0.895 159.079025 0.661 160.039368 3.756 160.07579 1.012 160.087021 9.928 161.034515 1.111 161.070999 8.887 162.055008 0.69 169.039719 1.86 170.023849 0.624 170.047607 5.559 170.071228 0.613 171.031586 4.7 171.05542 11.677 172.026871 4.327 172.039429 7.066 172.063217 3.094 172.087524 1.64 173.03476 2.602 173.047333 6.766 173.058548 1.885 173.071167 2.342 173.09491 1.693 173.519196 1.883 173.521591 0.925 173.524384 2.252 173.526932 1.061 173.531326 1.368 174.042572 1.576 174.055267 1.479 175.08696 0.715 183.055481 0.995 185.034714 3.028 185.04744 2.453 185.058365 0.884 185.071121 7.865 186.042664 1.34 186.055115 4.606 186.06636 18.49 186.068466 2.46 186.102554 0.812 187.050369 40.574001 187.074173 1.048 187.086929 3.077 188.058228 2.328 188.061722 1.364 188.082001 59.813999 189.06604 0.899 195.055344 1.052 196.050522 0.753 197.034729 5.658 197.058456 1.18 198.042542 16.931999 198.065689 1.472 199.037781 13.373 199.050873 1.46 200.058243 0.922 200.08194 1.961 201.065994 10.097 201.089966 1.083 202.073898 7.801 202.097519 4.108 203.105545 39.747002 211.050568 1.043 212.082092 3.616 213.053482 1.168 214.061356 57.491001 215.069153 4.438 228.077164 17.965 229.084976 96.625999 230.092789 16.5 249.997223 1.218 263.97699 0.802 264.960724 3.947 265.992065 2.035 266.999817 2.743 275.9776 1.802 282.023865 6.877 291.97226 2.028 292.979675 4.675 308.003296 60.584999 358.122955 2.687 437.042145 40.752998 END IONS BEGIN IONS TITLE=CCMSLIB00010133516 PEPMASS=437.042 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=MCE-DRUG NAME=NELOTANSERIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133516 SCANS=3792 57.044624 5.8 129.0383 53.077 130.046524 1.956 133.076004 1.864 156.044342 2.07 158.05954 3.389 159.055481 1.828 160.087021 5.961 161.070892 6.29 170.047531 8.306 171.031433 5.945 171.055405 13.666 172.039291 4.816 172.063232 3.113 172.088333 1.922 173.047348 10.11 173.071121 3.5 173.094864 2.437 173.519196 2.814 173.531326 2.044 174.055252 2.21 185.047562 3.665 185.07106 11.753 186.055038 6.883 186.068466 3.676 187.050217 16.388 187.087677 1.8 188.061722 2.039 188.081924 51.306 197.034607 4.827 198.04245 25.302999 198.064667 2.156 199.051392 2.181 200.081726 2.931 201.065887 15.088 202.073807 11.657 202.097183 3.033 203.105469 33.132999 212.081955 5.404 214.061279 77.693001 215.06871 1.91 228.077209 11.492 229.084976 100.0 230.092789 10.339 249.997223 1.82 264.96051 5.898 265.992065 3.04 266.999817 4.098 275.977905 2.693 282.023865 10.277 291.972137 3.03 292.979523 6.986 308.003418 90.532997 358.122955 4.015 437.042145 60.898998 END IONS BEGIN IONS TITLE=CCMSLIB00010133517 PEPMASS=437.042 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=MCE-DRUG NAME=NELOTANSERIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133517 SCANS=3793 57.044594 7.465 129.038254 68.317001 133.076004 2.399 156.044342 2.664 158.05954 4.362 159.055481 2.353 160.087021 7.672 161.070892 8.097 170.047501 10.691 171.031433 7.652 171.055328 17.59 172.039291 6.198 172.063232 4.007 172.088333 2.473 173.047195 13.013 173.071121 4.505 173.094864 3.137 173.531204 2.631 174.055252 2.844 185.047562 4.717 185.071014 15.127 186.054871 8.859 186.068466 4.732 187.050232 21.094 187.087677 2.317 188.061722 2.624 188.081879 66.037003 197.034607 6.213 198.042328 32.568001 198.064667 2.775 199.051392 2.807 200.082016 3.773 201.065811 19.42 202.073669 15.004 202.097183 3.903 203.105331 15.564 212.082077 6.956 214.061218 100.0 215.06871 2.458 228.077148 14.791 229.084854 63.145 230.093063 7.185 249.997223 2.342 264.960999 7.591 265.991882 3.913 266.999725 3.138 275.977905 3.466 282.023224 2.47 291.972137 3.9 292.979462 4.826 308.003357 16.146 END IONS BEGIN IONS TITLE=CCMSLIB00010133518 PEPMASS=437.042 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=MCE-DRUG NAME=NELOTANSERIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133518 SCANS=3794 129.038361 3.78 173.531479 2.894 203.105042 4.974 229.08429 5.938 282.023743 6.422 308.003265 69.497002 358.122955 6.593 437.042145 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133519 PEPMASS=437.042 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=MCE-DRUG NAME=NELOTANSERIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133519 SCANS=3795 57.044685 2.83 129.038345 45.452999 130.046524 1.956 170.047684 1.822 171.055801 2.5 173.047852 3.022 173.519196 2.814 185.071213 4.028 186.055374 3.642 187.050171 4.457 188.082016 31.969 198.042679 12.921 200.081223 1.711 201.066055 6.419 202.073944 10.876 203.10556 33.132999 212.081757 3.532 214.061432 31.162001 228.077316 7.445 229.085052 100.0 230.092636 10.339 264.959137 2.036 265.992371 1.833 266.999878 4.098 282.024048 10.277 292.979553 6.986 308.003479 90.532997 END IONS BEGIN IONS TITLE=CCMSLIB00010133520 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133520 SCANS=3796 41.038509 0.135 42.033688 1.366 43.041534 0.194 44.049297 100.0 44.051582 5.143 44.053883 1.116 44.05687 0.254 51.022823 0.146 53.038387 0.118 55.054035 0.242 65.038292 0.861 67.053909 2.03 77.038239 0.656 78.046036 0.232 79.021118 0.127 79.053848 1.321 80.049416 0.134 81.069504 0.46 89.038078 0.164 91.053886 2.332 93.069473 0.602 95.04879 0.662 102.04615 0.216 103.053886 0.957 104.06176 0.174 105.044556 0.131 105.069572 0.662 113.0383 0.144 115.053963 0.529 117.06958 0.977 118.065079 0.146 119.085266 1.571 121.064377 0.247 121.088104 0.126 121.100952 0.373 126.046028 0.18 128.0616 0.682 129.069656 0.315 130.06488 3.467 130.077087 0.308 131.072647 3.19 131.084488 0.156 132.080368 0.118 133.100922 1.434 134.096039 0.399 136.111816 0.2 139.030777 0.13 139.054016 0.322 141.069595 0.158 142.077499 0.163 143.073044 0.139 143.085419 0.233 144.080566 0.65 144.093445 0.215 145.088303 0.65 145.101059 0.749 146.096176 5.058 147.080048 0.175 148.111832 0.629 149.119614 0.199 149.703506 0.149 149.708847 0.145 149.711685 0.279 149.715134 0.226 149.717728 0.274 149.721176 0.187 149.729187 0.124 150.046188 0.344 151.054047 0.163 152.061813 1.11 153.069733 0.223 154.064804 0.2 154.077179 0.131 155.085327 0.219 156.080505 0.231 157.088348 0.296 157.101135 0.261 158.096283 1.084 159.103973 0.42 160.111771 0.343 161.119522 0.239 162.091095 0.236 162.127243 0.157 168.093719 0.135 169.101074 0.446 170.095551 0.128 170.109375 0.164 172.111923 0.723 173.523514 0.116 173.529114 0.126 178.944916 0.123 181.088943 0.2 181.101349 0.248 182.096375 0.24 184.112717 0.167 185.119888 0.254 187.135361 0.132 188.10701 0.328 190.122375 0.427 196.111938 0.275 197.119995 0.148 198.12767 0.318 206.108673 0.17 207.116974 0.165 210.127228 0.197 214.122726 1.124 224.143417 0.985 228.138519 0.645 238.09964 0.318 238.1595 0.318 239.167358 0.246 256.169739 28.233999 END IONS BEGIN IONS TITLE=CCMSLIB00010133521 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133521 SCANS=3797 41.038509 0.135 42.033688 1.366 43.041534 0.194 44.049297 100.0 44.051582 5.143 44.053883 1.116 44.05687 0.254 55.054035 0.242 65.03833 0.341 67.053909 2.03 77.038315 0.231 79.021118 0.127 79.053848 1.321 80.049416 0.134 81.069504 0.46 91.053871 2.332 93.069473 0.602 95.04879 0.662 103.053871 0.155 105.044601 0.126 105.069565 0.662 115.053848 0.313 117.069572 0.977 119.085258 1.571 121.064377 0.247 121.088104 0.126 121.100952 0.373 129.069794 0.315 130.064987 0.348 130.077377 0.308 131.072662 2.258 133.100922 1.101 134.096085 0.399 136.111816 0.2 139.030777 0.13 142.077499 0.163 143.085419 0.233 144.080566 0.65 144.093445 0.215 145.088303 0.65 145.101028 0.749 146.096161 3.819 147.080048 0.175 148.111832 0.629 149.119614 0.199 149.71199 0.279 154.077179 0.131 155.085327 0.219 157.088348 0.296 157.101135 0.261 158.096283 1.084 159.103973 0.42 160.111771 0.343 161.119522 0.239 162.091095 0.236 162.127243 0.157 168.093719 0.135 169.101074 0.446 170.095551 0.128 170.109375 0.164 172.111923 0.723 173.529114 0.126 178.944916 0.123 181.101349 0.248 182.095932 0.192 184.112717 0.167 185.119888 0.254 187.135361 0.132 188.10701 0.328 190.122375 0.427 196.111694 0.265 197.119995 0.148 198.12767 0.318 206.108673 0.17 207.116974 0.165 210.127228 0.197 214.122665 1.124 224.143417 0.985 228.138519 0.645 238.09964 0.318 238.1595 0.318 239.167358 0.246 256.169739 28.233999 END IONS BEGIN IONS TITLE=CCMSLIB00010133522 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133522 SCANS=3798 41.038509 0.135 42.03371 1.366 43.041534 0.194 44.049343 100.0 44.051601 3.335 44.053856 1.082 44.056496 0.254 55.054035 0.242 65.03833 0.341 67.053947 2.03 77.038315 0.231 79.021118 0.127 79.053886 1.321 80.049416 0.134 81.069588 0.347 91.053886 2.332 93.069565 0.532 95.048782 0.662 103.053871 0.155 105.044601 0.126 105.069603 0.662 115.053848 0.313 117.06958 0.977 119.085274 1.571 121.064163 0.131 121.088104 0.126 121.101089 0.373 129.069717 0.315 130.064987 0.348 130.077377 0.308 131.072678 2.258 133.100937 1.101 134.096191 0.389 142.077499 0.163 143.085526 0.233 144.080536 0.65 144.093521 0.215 145.088333 0.65 145.101135 0.475 146.096191 3.029 148.111374 0.152 154.077179 0.131 155.085327 0.219 157.088348 0.296 157.101273 0.261 158.096298 1.084 159.103989 0.264 160.111816 0.343 162.091019 0.126 168.093719 0.135 169.101151 0.235 170.095551 0.128 170.109634 0.138 172.111984 0.645 173.529114 0.126 181.101456 0.248 182.095932 0.192 184.112717 0.167 185.119781 0.193 188.107025 0.144 190.12204 0.138 196.111847 0.265 197.120773 0.148 198.127701 0.318 207.116974 0.165 214.122406 0.496 224.143326 0.599 228.138535 0.162 238.159485 0.169 256.169739 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010133523 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133523 SCANS=3799 42.033688 0.93 44.049278 100.0 44.051571 4.707 44.053909 1.13 44.056492 0.232 117.069267 0.145 146.096115 0.199 147.080154 0.177 148.111984 0.639 149.119614 0.202 149.71199 0.283 178.944916 0.124 238.09964 0.323 256.169739 28.656 END IONS BEGIN IONS TITLE=CCMSLIB00010133524 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133524 SCANS=3800 42.033661 1.16 43.041534 0.151 44.049271 100.0 44.051582 5.154 44.053879 1.119 44.057781 0.199 67.053848 1.441 79.053787 0.768 81.069443 0.461 91.053833 1.165 93.069405 0.603 95.04882 0.316 105.069473 0.245 117.069633 0.571 119.085243 1.215 121.064491 0.247 121.100815 0.369 129.069977 0.15 131.072632 1.094 133.100891 1.046 134.095963 0.4 136.111816 0.2 139.030777 0.13 143.08522 0.132 144.080627 0.237 144.093353 0.17 145.088226 0.345 145.100967 0.751 146.09613 3.828 147.079956 0.176 148.11174 0.24 157.100998 0.241 158.096283 0.727 159.103958 0.421 160.11171 0.293 161.119522 0.24 162.091125 0.237 162.127243 0.157 169.101028 0.447 170.109146 0.164 172.111862 0.724 181.101212 0.182 185.119965 0.255 187.135361 0.132 188.10701 0.329 190.122482 0.428 196.111465 0.185 197.119217 0.148 198.127625 0.184 206.108673 0.17 210.127228 0.197 214.122787 1.126 224.143478 0.987 228.138519 0.646 238.159515 0.319 239.167358 0.247 256.169739 6.119 END IONS BEGIN IONS TITLE=CCMSLIB00010133525 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133525 SCANS=3801 41.038509 0.135 42.033718 1.366 43.041534 0.194 44.049347 100.0 44.051609 3.335 44.052647 2.266 44.053856 1.082 44.055187 0.446 44.056496 0.254 44.0578 0.123 55.054092 0.242 65.03833 0.341 67.05397 2.03 77.038315 0.231 79.053932 1.321 80.049416 0.134 81.069603 0.347 91.053932 2.332 93.069618 0.532 95.048805 0.662 103.053986 0.155 105.044601 0.126 105.069664 0.662 115.053848 0.313 117.069641 0.977 119.085358 1.571 121.064163 0.131 121.088104 0.126 121.101067 0.373 129.069717 0.315 130.065063 0.348 130.077377 0.308 131.072708 2.258 133.100967 1.101 134.096298 0.389 142.077499 0.163 143.085526 0.233 144.080521 0.65 144.093521 0.215 145.088379 0.65 145.101196 0.475 146.096237 3.029 148.111374 0.152 154.077179 0.131 155.085327 0.219 157.088409 0.296 157.101227 0.261 158.096298 1.084 159.103989 0.264 160.111847 0.343 162.091019 0.126 168.093719 0.135 169.101059 0.235 170.095551 0.128 170.109634 0.138 172.112015 0.645 173.529114 0.126 181.101456 0.248 182.095932 0.192 184.112717 0.167 185.119781 0.193 188.107025 0.144 190.12204 0.138 196.111847 0.265 197.120773 0.148 198.128052 0.318 207.116974 0.165 214.12236 0.496 224.143463 0.599 228.138535 0.162 238.159485 0.169 256.1698 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010133526 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133526 SCANS=3802 42.033684 0.93 44.049278 100.0 44.051571 4.707 44.052601 3.198 44.053913 1.13 44.05521 0.387 44.056492 0.232 117.069267 0.145 146.096298 0.199 147.080154 0.177 148.111954 0.639 149.119614 0.202 238.101135 0.13 256.169861 28.656 END IONS BEGIN IONS TITLE=CCMSLIB00010133527 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133527 SCANS=3803 42.033665 1.16 43.041534 0.151 44.049274 100.0 44.051586 5.154 44.052586 2.862 44.053879 1.119 44.055199 0.439 44.057781 0.199 67.053879 1.441 79.05381 0.768 81.069443 0.461 91.053886 1.165 93.069458 0.603 95.048737 0.316 105.069473 0.245 117.069611 0.571 119.085266 1.215 121.064491 0.247 121.100807 0.369 129.069977 0.15 131.072693 1.094 133.100952 1.046 134.0961 0.4 136.111816 0.2 143.08522 0.132 144.080597 0.237 144.093353 0.17 145.088333 0.345 145.100967 0.751 146.096176 3.828 147.079956 0.176 148.111923 0.24 157.100952 0.241 158.096359 0.727 159.103806 0.421 160.111786 0.293 161.119522 0.24 162.091125 0.237 162.127243 0.157 169.101013 0.447 170.109146 0.164 172.111862 0.724 181.101212 0.182 185.120163 0.255 187.135361 0.132 188.107239 0.329 190.122528 0.428 196.111465 0.185 197.119217 0.148 198.127625 0.184 206.108673 0.17 210.127228 0.197 214.12291 1.126 224.143585 0.987 228.138626 0.646 238.159622 0.319 239.167358 0.247 256.169891 6.119 END IONS BEGIN IONS TITLE=CCMSLIB00010133528 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133528 SCANS=3804 42.009968 1.587 42.012203 2.206 45.033398 2.239 54.351398 0.881 69.044472 1.233 95.060112 0.839 112.055359 1.24 113.0709 0.799 149.696518 0.881 149.707672 1.539 149.709641 1.892 149.713852 2.539 149.716919 2.329 149.720062 2.117 149.723373 2.183 173.51358 0.754 173.518311 1.056 173.520569 1.469 173.523148 1.483 173.527191 1.256 173.531387 0.835 239.027451 2.978 245.070862 5.626 246.066132 2.467 247.043121 1.444 250.018555 0.737 261.047424 0.751 263.027283 7.049 266.038422 2.006 272.081238 0.972 273.07843 1.962 275.027313 1.406 279.047882 1.093 280.054321 2.682 281.086548 0.941 284.069397 1.133 288.035065 3.769 289.04306 6.114 290.038788 3.934 291.069916 1.12 292.05426 2.978 302.039398 1.219 304.054108 1.173 306.067688 2.18 307.065063 4.385 308.096497 2.919 316.049225 1.376 317.049347 7.729 329.049286 2.846 332.060486 0.771 333.075195 0.88 334.075745 13.896 335.096344 1.007 343.063934 1.361 346.075745 6.15 352.073181 0.751 352.122803 17.021999 360.091217 1.948 361.074127 2.455 378.058746 0.959 378.10199 100.0 489.149811 34.376999 END IONS BEGIN IONS TITLE=CCMSLIB00010133529 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133529 SCANS=3805 42.01001 1.587 42.012268 2.206 45.033527 0.712 54.351398 0.881 112.055634 0.936 113.0709 0.799 173.519379 0.9 173.522415 1.325 173.526825 1.178 239.027908 1.264 263.026581 1.184 266.03891 0.933 280.053833 2.068 281.086548 0.941 289.043823 1.769 290.038452 2.451 291.069916 1.12 292.052979 0.741 306.069214 1.535 307.065002 4.385 308.096771 2.919 316.049133 1.058 317.049347 5.101 332.060974 0.746 333.075195 0.88 334.075897 13.896 335.096344 1.007 343.06424 1.361 346.075897 3.331 352.073181 0.751 352.122833 17.021999 360.090912 1.948 361.074768 2.455 378.058746 0.959 378.102264 100.0 489.149811 34.376999 END IONS BEGIN IONS TITLE=CCMSLIB00010133530 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133530 SCANS=3806 42.010124 1.844 42.012352 1.762 45.033527 1.493 112.05558 1.59 113.0709 1.676 173.519379 1.888 239.027908 2.65 263.026581 2.483 266.03891 1.957 280.053833 4.337 281.086548 1.974 289.043823 3.71 290.038452 5.14 291.069916 2.348 292.052979 1.555 306.069214 3.22 307.065002 9.196 308.096771 6.123 316.049133 2.218 317.049347 10.699 332.060974 1.566 333.075195 1.846 334.075806 29.142 335.096344 2.113 343.06424 2.854 346.075897 6.985 352.122589 16.372999 360.090912 4.084 361.074768 5.148 378.101898 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133531 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133531 SCANS=3807 54.351398 2.562 173.526825 3.428 378.101654 10.769 489.149872 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133532 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133532 SCANS=3808 42.009949 1.587 42.012238 2.206 112.055672 0.936 173.522415 1.325 334.076416 2.638 352.073181 0.751 352.122955 17.021999 378.058746 0.959 378.102448 100.0 489.148956 1.962 END IONS BEGIN IONS TITLE=CCMSLIB00010133533 PEPMASS=1167.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALARELIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)/t31-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1 INCHIAUX=QLGKMLRGKPKGKI-QWQCQAQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133533 SCANS=3809 70.064743 28.639999 84.044067 39.262001 110.071037 100.0 149.705887 23.912001 149.710281 39.979 149.716766 55.745998 149.720291 45.858002 149.72316 28.976 159.091064 26.827999 173.512817 34.259998 173.515778 68.209999 173.521301 98.460999 173.524628 75.242996 173.53186 57.777 173.534882 37.929001 176.081772 36.269001 221.10318 50.144001 249.098114 77.857002 END IONS BEGIN IONS TITLE=CCMSLIB00010133534 PEPMASS=1167.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALARELIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)/t31-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1 INCHIAUX=QLGKMLRGKPKGKI-QWQCQAQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133534 SCANS=3810 70.064743 31.084999 110.071381 26.212 149.72316 31.451 159.091064 29.118999 173.515778 74.033997 173.520767 100.0 173.534882 41.167999 176.081818 27.726999 221.103348 34.131001 249.098282 84.504997 END IONS BEGIN IONS TITLE=CCMSLIB00010133535 PEPMASS=1167.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALARELIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)/t31-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1 INCHIAUX=QLGKMLRGKPKGKI-QWQCQAQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133535 SCANS=3811 110.071381 35.405998 173.516357 100.0 173.535599 40.456001 176.081818 37.451 221.103302 42.641998 END IONS BEGIN IONS TITLE=CCMSLIB00010133536 PEPMASS=1167.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALARELIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)/t31-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1 INCHIAUX=QLGKMLRGKPKGKI-QWQCQAQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133536 SCANS=3812 149.72316 53.006001 173.515045 100.0 173.534348 69.383003 END IONS BEGIN IONS TITLE=CCMSLIB00010133537 PEPMASS=1167.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALARELIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)/t31-,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1 INCHIAUX=QLGKMLRGKPKGKI-QWQCQAQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133537 SCANS=3813 70.064743 31.084999 159.091064 29.118999 173.520767 100.0 221.103394 34.131001 249.098282 84.504997 END IONS BEGIN IONS TITLE=CCMSLIB00010133543 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133543 SCANS=3819 41.02607 0.032 41.038746 0.022 42.033901 1.645 50.015129 0.384 51.022942 8.796 51.025185 0.032 52.018192 0.188 52.030792 0.169 53.038609 0.993 54.033867 0.202 55.017895 0.035 62.015175 0.022 63.022919 0.346 64.018166 0.032 64.030762 0.056 65.026024 0.058 65.038567 3.47 65.040604 0.042 66.033829 0.062 66.046387 0.092 67.041618 0.07 67.054214 0.054 68.036873 0.213 68.0495 0.025 69.044701 0.149 75.022903 0.231 76.018127 0.071 76.030746 0.05 77.038544 7.441 77.040573 0.101 78.033775 4.536 78.035843 0.072 78.046371 1.451 79.029015 0.038 79.041641 0.541 80.049454 0.096 81.033447 0.054 81.044716 0.555 82.052567 0.062 84.031776 0.041 89.038528 1.061 90.033829 0.315 90.046379 0.919 91.029076 0.043 91.041679 0.511 91.054214 4.746 91.057335 0.053 92.03688 0.709 92.049461 0.538 93.044739 0.083 93.057281 0.067 94.052513 0.168 95.049118 10.266 95.052544 0.104 95.054901 0.024 95.060219 0.054 96.04071 0.055 96.044342 12.385 96.047264 0.147 96.050354 0.031 97.039627 0.078 98.048698 0.031 102.033806 0.346 103.041656 0.196 104.040627 0.023 104.042885 0.051 104.04557 0.088 104.049408 22.030001 104.052757 0.26 104.054619 0.12 104.057579 0.039 105.044701 1.846 105.057266 0.699 106.039879 0.022 106.052551 0.966 108.044334 0.041 109.052292 0.03 109.064812 0.368 110.060043 0.179 114.033821 0.059 115.041534 0.033 116.049477 0.343 117.044762 2.106 117.05497 0.025 117.057289 5.006 117.05941 0.078 117.062225 0.039 118.052521 5.203 118.054642 0.049 118.065056 2.149 118.067223 0.03 119.049187 0.02 119.060349 0.665 120.044395 0.327 121.039543 0.072 122.060036 4.13 122.062263 0.056 122.065216 0.03 128.049469 0.226 129.044754 0.104 130.040024 0.257 130.052597 0.264 132.055557 0.713 132.068222 0.081 134.060104 0.102 135.055328 0.246 136.075897 0.032 142.052643 0.035 143.053802 0.032 143.060425 4.915 143.066986 0.037 144.055649 0.385 144.068283 2.136 145.032928 0.02 145.04071 0.06 145.046021 0.029 145.051987 0.032 145.054947 0.04 145.059906 0.066 145.063202 0.124 145.067154 0.309 145.069153 0.555 145.075912 100.0 145.078629 0.63 145.082336 0.7 145.084656 0.094 145.087357 0.64 145.090866 0.112 145.094193 0.067 145.096542 0.59 145.102219 0.4 145.110596 0.208 145.11795 0.078 145.143341 0.02 145.199646 0.023 146.060089 0.127 146.068481 0.045 146.074921 0.04 146.076996 0.066 146.083694 13.397 146.086914 0.022 146.090668 0.086 146.095444 0.198 146.104141 0.168 146.110062 0.118 146.118515 0.058 147.05513 0.026 147.066422 0.021 149.713593 0.047 149.716064 0.133 149.718948 0.052 150.042343 0.397 157.063477 0.062 168.055679 0.033 169.063599 0.071 170.071426 0.214 171.079178 0.043 173.517731 0.053 173.520538 0.05 173.524445 0.064 173.526276 0.035 174.077438 0.149 180.055542 0.034 182.071274 0.04 183.066864 0.022 183.079117 0.031 184.087265 0.052 186.077438 0.022 195.066574 0.103 196.074417 0.022 197.082138 0.059 209.08226 0.041 211.097961 0.046 223.097855 0.024 234.077591 0.03 236.093292 0.044 248.093231 0.024 250.108627 0.115 261.088531 0.076 275.104279 0.114 288.098938 0.023 289.119995 0.027 291.135742 0.034 301.119812 0.029 302.115326 0.209 303.122986 0.428 318.146332 12.533 318.23407 0.091 346.152435 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010133544 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133544 SCANS=3820 77.038551 0.098 78.033798 0.081 91.054047 0.313 94.052467 0.216 95.049026 0.261 96.044197 0.62 104.049278 3.34 105.044586 0.186 117.057205 1.696 118.052437 6.778 118.064743 0.842 119.060104 0.318 122.059914 1.412 132.055542 1.227 143.060471 1.131 144.055725 0.584 144.068298 1.327 145.04071 0.103 145.075729 100.0 145.087646 1.101 145.096588 1.014 145.102264 0.689 145.110519 0.358 145.11795 0.134 146.068481 0.078 146.08345 23.055 146.095566 0.341 146.104141 0.289 146.110062 0.203 146.118515 0.1 149.719849 0.089 150.042313 0.682 170.071564 0.313 173.517731 0.091 173.520081 0.087 173.524902 0.101 174.077515 0.161 184.087448 0.073 250.107849 0.077 302.115814 0.113 318.146332 21.568001 318.23407 0.157 346.152435 0.499 END IONS BEGIN IONS TITLE=CCMSLIB00010133545 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133545 SCANS=3821 77.038551 0.098 78.033798 0.081 91.054047 0.313 94.052467 0.216 95.049026 0.261 96.044197 0.62 104.049278 3.34 105.044586 0.186 117.057205 1.696 118.052437 6.778 118.064743 0.842 119.060104 0.318 122.059914 1.412 132.055588 1.227 143.060471 1.131 144.055725 0.584 144.068298 1.327 145.04071 0.103 145.075912 100.0 145.086395 0.165 145.097046 0.757 145.102692 0.689 145.110931 0.358 145.118393 0.134 146.083725 14.544 150.042313 0.682 170.071564 0.313 173.520081 0.087 173.524384 0.101 174.078369 0.088 184.087448 0.073 250.107849 0.077 302.115814 0.113 END IONS BEGIN IONS TITLE=CCMSLIB00010133546 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133546 SCANS=3822 145.075577 100.0 145.087723 1.616 145.096436 1.474 145.101944 0.903 145.110229 0.355 145.117432 0.171 146.068481 0.117 146.083344 34.083 146.095627 0.511 146.104156 0.405 146.109955 0.306 173.525452 0.145 174.077118 0.192 318.146301 32.578999 318.23407 0.237 346.152435 0.754 END IONS BEGIN IONS TITLE=CCMSLIB00010133547 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133547 SCANS=3823 132.055054 0.18 145.075607 100.0 145.087769 1.634 145.096375 1.506 145.102097 0.887 145.110245 0.397 146.083374 34.230999 146.09552 0.506 146.104126 0.429 146.110168 0.302 146.118515 0.148 149.719849 0.132 173.517731 0.136 174.077362 0.239 318.146423 11.105 END IONS BEGIN IONS TITLE=CCMSLIB00010133548 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133548 SCANS=3824 77.038551 0.098 78.033798 0.081 91.054047 0.313 94.052467 0.216 95.049026 0.261 96.044212 0.62 104.049286 3.34 105.044586 0.186 117.05722 1.696 118.052444 6.778 118.064766 0.842 119.060104 0.318 122.059929 1.412 132.055588 1.227 143.060471 1.131 144.055649 0.584 144.068314 1.327 145.04071 0.103 145.075912 100.0 145.097046 0.757 145.102722 0.689 145.110931 0.358 145.118393 0.134 146.08374 14.544 150.042389 0.682 170.071564 0.313 173.520081 0.087 174.078369 0.088 184.087448 0.073 250.107849 0.077 302.115814 0.113 END IONS BEGIN IONS TITLE=CCMSLIB00010133549 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133549 SCANS=3825 145.075577 100.0 145.087738 1.616 145.096436 1.474 145.101944 0.903 145.110229 0.355 145.117432 0.171 146.068481 0.117 146.083344 34.083 146.095627 0.511 146.104156 0.405 146.109955 0.306 174.077118 0.192 318.146301 32.578999 318.23407 0.237 346.152435 0.754 END IONS BEGIN IONS TITLE=CCMSLIB00010133550 PEPMASS=346.152 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=MCE-DRUG NAME=Savolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 INCHIAUX=XYDNMOZJKOGZLS-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133550 SCANS=3826 132.055054 0.18 145.075592 100.0 145.087769 1.634 145.096375 1.506 145.102097 0.887 145.110245 0.397 146.083359 34.230999 146.09552 0.506 146.104126 0.429 146.110168 0.302 146.118515 0.148 173.517731 0.136 174.077362 0.239 318.146393 11.105 END IONS BEGIN IONS TITLE=CCMSLIB00010133551 PEPMASS=460.13 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=MCE-DRUG NAME=Glumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cnn3S(=O)(=O)c3cnc4ccc(-c5cn(C)nc5)cn34)nc2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133551 SCANS=3827 46.064976 2.014 51.123768 1.06 51.126766 1.586 65.038506 0.424 91.054131 1.458 95.049057 0.611 104.049194 1.529 104.061905 0.401 105.044647 0.96 107.085464 0.672 116.049599 0.763 117.057007 0.688 118.052376 0.798 119.060356 2.715 119.085236 4.712 120.067627 0.689 129.044556 0.999 130.052658 1.333 131.06044 2.412 135.079834 1.025 142.052444 1.243 143.048248 0.821 143.060379 6.53 144.055542 1.014 144.068314 1.902 145.063309 0.814 145.075623 0.735 146.071304 1.917 149.698624 0.366 149.706833 0.83 149.714844 1.749 149.719254 0.647 149.723236 0.637 149.731125 0.367 155.060883 0.745 156.055527 6.99 157.050537 0.686 157.063461 2.991 158.059204 1.604 158.071289 25.153 159.079041 25.593 169.063522 1.184 170.054932 0.631 170.071243 31.127001 170.083954 0.653 171.065994 2.726 171.079239 18.375 172.073837 2.546 172.087402 2.841 173.517014 0.757 173.519424 0.752 173.52211 0.902 173.525314 1.325 173.531967 0.992 174.066223 8.843 174.090118 8.175 175.074493 2.02 176.081879 83.747002 182.057877 0.75 183.066559 4.122 185.082169 9.13 187.098068 2.879 197.082153 46.493999 198.089996 100.0 198.106583 1.091 198.112747 0.697 199.08519 47.588001 200.082138 1.583 201.078354 0.605 202.043655 2.01 203.092834 9.093 212.093307 7.548 213.076767 2.753 214.085007 15.959 224.093292 0.734 246.057022 7.913 261.043549 3.405 268.074371 0.359 269.082031 0.497 300.123108 1.031 324.122162 0.78 325.120178 0.71 326.128174 0.943 327.123383 0.772 356.160889 0.699 369.156342 0.918 396.166412 0.962 460.129333 69.069 END IONS BEGIN IONS TITLE=CCMSLIB00010133552 PEPMASS=460.13 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=MCE-DRUG NAME=Glumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cnn3S(=O)(=O)c3cnc4ccc(-c5cn(C)nc5)cn34)nc2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133552 SCANS=3828 46.064976 2.014 51.123768 1.06 51.126766 1.586 104.049194 1.529 105.044647 0.96 107.085464 0.672 116.049599 0.763 117.057007 0.688 118.052376 0.798 119.060356 2.715 119.085075 4.712 120.067627 0.689 129.044556 0.999 130.052658 1.333 131.06044 2.412 135.079834 1.025 142.052444 1.243 143.048248 0.821 143.060379 6.53 144.055542 1.014 144.068314 1.902 145.063309 0.814 145.075623 0.735 146.071304 1.917 155.060883 0.745 156.055527 6.99 157.050537 0.686 157.063461 2.991 158.059204 1.604 158.071289 25.153 159.079041 25.593 169.063522 1.184 170.054932 0.631 170.071243 31.127001 170.083954 0.653 171.065994 2.726 171.079239 18.375 172.073837 2.546 172.087402 2.841 173.517014 0.757 173.519424 0.752 173.531967 0.992 174.066223 8.843 174.090118 8.175 175.074493 2.02 176.081879 83.747002 182.057877 0.75 183.066559 4.122 185.082184 9.13 187.098068 2.879 197.082153 46.493999 198.089996 100.0 198.106583 1.091 198.112747 0.697 199.08519 47.588001 200.082138 1.583 201.078354 0.605 202.043655 2.01 203.092834 9.093 212.093307 7.548 213.076767 2.753 214.085007 15.959 224.093292 0.734 246.057022 7.913 261.043549 3.405 300.123108 1.031 324.122162 0.78 325.120178 0.71 326.128174 0.943 327.123383 0.772 356.160889 0.699 369.156342 0.918 396.166412 0.962 460.129333 69.069 END IONS BEGIN IONS TITLE=CCMSLIB00010133553 PEPMASS=460.13 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=MCE-DRUG NAME=Glumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cnn3S(=O)(=O)c3cnc4ccc(-c5cn(C)nc5)cn34)nc2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133553 SCANS=3829 46.065151 2.014 104.049194 1.529 105.044647 0.96 107.085464 0.672 116.049599 0.763 117.057007 0.688 118.052376 0.798 119.060356 2.715 119.085419 2.531 120.067627 0.689 129.044556 0.999 130.052658 1.333 131.06044 2.412 142.052444 1.243 143.048248 0.821 143.060379 6.53 144.055542 1.014 144.068314 1.902 145.063309 0.814 145.075623 0.735 146.071304 1.917 155.060883 0.745 156.055527 6.99 157.050537 0.686 157.063461 2.991 158.059204 1.604 158.071289 25.153 159.079041 25.593 169.063522 1.184 170.054932 0.631 170.071243 31.127001 170.083954 0.653 171.065994 2.726 171.079239 18.375 172.073837 2.546 172.087402 2.841 173.517014 0.757 173.532822 0.689 174.066223 8.843 174.090118 8.175 175.074493 2.02 176.081879 83.747002 182.057877 0.75 183.066559 4.122 185.082184 9.13 187.098068 2.879 197.082169 46.493999 198.089996 100.0 198.106583 1.091 198.112747 0.697 199.085205 47.588001 200.082138 1.583 201.078354 0.605 202.043655 2.01 203.092834 9.093 212.093307 7.548 213.077866 0.753 214.085007 15.959 224.093292 0.734 246.057022 7.913 300.123108 1.031 324.122162 0.78 325.120178 0.71 326.128174 0.943 327.123383 0.772 356.160889 0.699 369.156342 0.918 END IONS BEGIN IONS TITLE=CCMSLIB00010133554 PEPMASS=460.13 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=MCE-DRUG NAME=Glumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cnn3S(=O)(=O)c3cnc4ccc(-c5cn(C)nc5)cn34)nc2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133554 SCANS=3830 46.064873 2.33 51.123695 1.534 51.126755 2.297 119.08493 4.794 173.531372 1.437 213.076477 1.092 261.042511 1.32 460.129303 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133555 PEPMASS=460.13 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=MCE-DRUG NAME=Glumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cnn3S(=O)(=O)c3cnc4ccc(-c5cn(C)nc5)cn34)nc2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133555 SCANS=3831 46.064865 3.206 51.123848 1.666 51.126785 2.136 119.084991 8.461 135.079834 1.84 173.519424 1.35 197.081696 2.837 198.090347 1.35 199.084229 1.723 213.076538 4.944 261.043823 6.114 396.166412 1.728 460.129364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133556 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133556 SCANS=3832 42.033871 0.596 43.017895 0.107 50.007198 0.055 55.261044 0.06 57.013519 0.061 60.044338 3.159 62.015137 0.125 62.2603 0.248 63.022949 0.164 71.036209 0.216 75.004021 0.132 81.013428 0.082 82.02137 0.096 83.029221 0.073 89.025955 0.134 90.054642 3.765 92.025711 0.224 94.021378 0.102 99.004028 0.096 101.019676 0.189 102.027496 0.078 105.013405 0.057 106.021263 0.201 110.016098 0.356 112.01194 0.241 117.020927 6.58 124.011864 0.109 125.01963 0.181 126.027466 0.08 128.006866 0.271 130.022461 0.209 135.01149 1.6 144.036804 0.123 148.03186 0.116 149.019699 0.454 149.706818 0.092 149.709732 0.12 149.713776 0.186 149.715881 0.41 149.718201 0.142 149.72142 0.13 149.724396 0.106 149.730316 0.089 150.014908 0.102 150.027527 1.404 151.04158 0.296 154.021378 0.165 155.029037 0.147 156.037033 0.118 157.032227 0.362 158.016052 0.057 164.043289 0.273 168.038284 0.082 169.026031 0.112 171.047928 0.846 172.031967 0.297 173.019791 1.417 173.521469 0.193 173.523544 0.235 173.525955 0.184 173.530563 0.182 174.015045 0.143 174.018768 0.076 174.027649 9.089 174.036514 0.062 175.022919 0.245 175.035477 1.184 175.042877 0.072 176.030518 0.093 178.022675 0.09 180.024429 0.747 181.028824 0.135 181.032288 9.868 182.040115 3.725 183.048065 0.073 185.027328 0.139 191.03035 0.146 192.038162 0.973 193.025955 0.386 193.033401 0.09 194.021042 0.107 194.033844 0.139 198.035156 0.201 199.022858 0.129 199.042847 2.096 200.019714 0.175 200.021973 0.17 200.03064 23.905001 200.034607 0.133 200.04158 0.154 201.027405 0.168 201.03006 0.126 201.034454 0.339 201.038528 22.669001 201.049408 0.12 202.022522 0.144 202.046341 1.137 203.017868 0.222 205.03334 0.171 209.038727 0.14 213.02211 0.069 219.049255 5.466 220.037018 3.155 221.032074 0.208 221.035095 0.164 221.040039 0.487 221.044876 28.497 221.055115 0.1 221.05748 0.165 221.060974 0.061 228.025604 0.111 229.020233 0.082 229.033539 12.772 230.041397 0.088 233.028534 0.093 247.044022 1.042 248.032211 0.116 248.978912 0.38 248.991302 0.315 249.007034 0.063 249.011475 0.061 249.015671 0.2 249.019867 0.242 249.024231 0.701 249.027573 0.36 249.039642 100.0 249.05162 0.57 249.054932 0.52 249.05928 0.217 249.068085 0.177 249.072174 0.071 249.086914 0.359 249.100449 0.396 249.118103 0.167 250.047211 0.486 264.050354 0.119 267.049927 0.138 281.02948 0.118 338.0896 0.131 356.098358 0.23 375.944366 1.052 483.005066 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010133557 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133557 SCANS=3833 60.044178 0.908 62.261368 0.208 71.036209 0.361 90.054565 6.292 149.714859 0.251 173.521484 0.323 173.524216 0.369 173.530563 0.304 200.031128 0.327 201.038498 2.194 219.049576 0.635 221.044876 6.05 229.033585 3.12 247.043869 0.875 248.978912 0.635 248.991302 0.527 249.039658 100.0 249.086914 0.599 249.100449 0.661 249.118103 0.28 250.046051 0.424 264.050354 0.198 267.049683 0.231 281.02948 0.197 338.0896 0.22 356.098358 0.385 375.944672 1.757 483.005066 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010133558 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133558 SCANS=3834 60.044334 0.709 90.054794 0.399 173.523224 0.349 173.531128 0.234 200.031128 0.327 201.038498 2.194 219.049576 0.635 221.044876 6.05 229.033585 3.12 247.043869 0.875 248.978806 0.635 248.991302 0.521 249.039673 100.0 249.086945 0.599 249.10025 0.661 249.118073 0.28 250.045975 0.424 281.02948 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010133559 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133559 SCANS=3835 60.044098 0.907 62.261322 0.216 71.036255 0.397 90.054543 6.918 173.525162 0.406 248.978989 0.618 249.039642 100.0 249.087128 0.528 249.100281 0.662 249.118134 0.294 250.046021 0.298 264.050262 0.218 267.049927 0.254 338.0896 0.242 356.098358 0.423 375.944916 1.932 483.005066 0.302 END IONS BEGIN IONS TITLE=CCMSLIB00010133560 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133560 SCANS=3836 60.044132 0.977 62.26141 0.224 71.036163 0.354 90.054581 4.877 149.714859 0.27 173.521484 0.347 173.530121 0.327 248.978958 0.652 248.991302 0.567 249.039642 100.0 249.08667 0.506 249.1008 0.708 250.046143 0.425 264.050476 0.209 267.049438 0.243 375.944397 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010133561 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133561 SCANS=3837 60.044334 0.709 90.054794 0.399 173.523224 0.349 200.031128 0.327 201.038498 2.194 219.049576 0.635 221.044891 6.05 229.033585 3.12 247.043869 0.875 248.978806 0.635 248.991302 0.521 249.039673 100.0 249.086945 0.599 249.10025 0.661 249.118073 0.28 250.045975 0.424 281.02948 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010133562 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133562 SCANS=3838 60.044098 0.907 62.261322 0.216 71.036255 0.397 90.054543 6.918 173.52446 0.399 248.978989 0.618 249.039642 100.0 249.087128 0.528 249.100281 0.662 249.118134 0.294 250.046021 0.298 264.050262 0.218 267.049927 0.254 338.0896 0.242 356.098358 0.423 375.944916 1.932 483.005066 0.302 END IONS BEGIN IONS TITLE=CCMSLIB00010133563 PEPMASS=483.002 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=MCE-DRUG NAME=391210-10-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 INCHIAUX=SUDAHWBOROXANE-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133563 SCANS=3839 60.044132 0.977 62.26141 0.224 71.036163 0.354 90.054581 4.877 173.521484 0.347 248.978958 0.652 248.991302 0.567 249.039642 100.0 249.08667 0.506 249.1008 0.708 250.046143 0.425 264.050476 0.209 267.049438 0.243 375.944397 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010133564 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133564 SCANS=3840 58.064926 100.0 58.068455 2.375 65.038513 0.953 72.080498 11.436 91.054123 2.767 105.069778 2.711 115.0541 1.923 117.069695 0.75 119.085457 1.601 128.061874 1.555 129.069733 4.904 131.085434 1.844 141.069687 0.843 144.093277 2.964 149.701569 0.816 149.705597 1.812 149.710678 0.845 149.715057 7.618 149.717896 4.023 149.72084 1.454 149.725754 1.653 149.730225 1.423 153.069839 0.882 157.064667 2.407 159.080399 1.782 159.116776 16.691 165.069855 0.721 169.101318 0.769 171.080322 1.003 172.088242 6.451 173.516846 2.014 173.519394 3.009 173.522202 3.575 173.523911 3.434 173.527023 2.942 187.111771 14.302 END IONS BEGIN IONS TITLE=CCMSLIB00010133565 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133565 SCANS=3841 58.064926 100.0 58.068455 2.375 72.080498 11.436 159.116714 2.048 172.088181 1.604 173.516846 2.014 173.519394 3.009 173.521439 3.575 173.523865 3.424 173.527756 2.921 187.111725 2.647 END IONS BEGIN IONS TITLE=CCMSLIB00010133566 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133566 SCANS=3842 58.06493 100.0 72.080513 19.597 172.088181 2.936 173.521439 6.541 END IONS BEGIN IONS TITLE=CCMSLIB00010133567 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133567 SCANS=3843 58.064934 100.0 58.068455 2.375 72.080513 11.436 159.116714 2.048 173.523865 3.424 173.527756 2.921 187.111649 2.647 END IONS BEGIN IONS TITLE=CCMSLIB00010133568 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133568 SCANS=3844 58.064922 100.0 58.068455 2.351 72.08046 6.882 173.516846 2.991 173.519394 4.468 187.111862 2.272 END IONS BEGIN IONS TITLE=CCMSLIB00010133569 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133569 SCANS=3845 58.064922 100.0 72.080536 18.004999 173.521439 11.468 END IONS BEGIN IONS TITLE=CCMSLIB00010133570 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133570 SCANS=3846 58.064934 100.0 58.068474 2.308 72.080498 12.107 159.116638 2.615 173.527756 4.11 187.112061 2.742 END IONS BEGIN IONS TITLE=CCMSLIB00010133571 PEPMASS=617.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alvespimycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 INCHIAUX=KUFRQPKVAWMTJO-LMZWQJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133571 SCANS=3847 58.064896 100.0 58.068455 2.453 72.080429 6.828 173.516846 3.12 187.112076 2.371 END IONS BEGIN IONS TITLE=CCMSLIB00010133572 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133572 SCANS=3848 42.033855 0.741 44.049561 0.187 45.033562 0.256 54.033806 0.539 55.02906 0.22 64.018089 0.412 67.028984 0.316 67.281258 0.193 68.0494 0.12 69.04464 0.487 70.065094 0.126 78.288345 0.142 79.028969 0.316 80.049332 0.13 81.044617 1.621 82.039917 0.188 82.052475 0.121 86.059845 0.994 89.01329 0.273 91.028915 0.475 92.036865 0.167 93.044662 0.178 94.039833 0.169 95.060303 0.487 96.044434 0.257 96.055603 0.62 104.024147 0.192 105.044609 0.709 106.039879 1.918 107.023895 0.139 107.047798 0.134 107.060364 0.326 108.055511 1.675 113.070892 0.186 118.039879 0.411 120.055534 0.442 121.050789 1.702 122.071198 1.002 123.066422 0.84 125.070801 0.387 130.039856 0.409 131.035141 2.316 132.055542 1.166 133.050766 3.545 133.063309 0.132 134.05867 0.155 135.066483 0.298 142.039871 0.194 143.035156 0.621 144.043015 0.194 144.055542 0.248 145.050766 0.797 146.046112 0.189 146.071152 0.122 147.066452 2.338 148.061722 0.702 148.07431 0.125 149.045792 0.149 149.082123 1.631 149.704559 0.119 149.710846 0.197 149.714096 0.673 149.716843 0.744 149.720383 0.499 149.72583 0.123 149.72905 0.157 150.066162 0.588 151.061325 0.379 152.081604 0.153 157.050735 1.953 158.046021 5.568 158.058563 0.53 158.071243 0.185 159.053833 1.035 159.066391 2.336 160.061646 2.581 160.074265 0.269 161.0457 0.547 161.069565 0.12 161.081909 0.151 163.061295 0.197 165.077057 0.31 170.045959 0.169 172.061752 2.594 173.056885 0.121 173.06955 0.121 173.082184 0.638 173.521317 0.323 173.522324 0.281 173.524353 0.37 173.526855 0.143 173.533081 0.378 174.077438 3.799 175.061493 0.947 175.072723 0.212 176.056686 0.519 182.046341 0.194 183.066452 0.234 184.061768 2.135 185.057053 2.297 185.069595 0.432 185.082184 0.747 186.064896 0.542 186.077408 1.36 187.072647 0.86 187.085236 0.217 188.080612 0.175 188.093079 0.733 189.088318 0.856 190.072021 0.156 193.108353 6.307 196.06131 0.148 198.077362 0.52 199.072601 5.216 200.080521 0.479 200.092987 2.61 201.076981 0.165 201.088226 15.479 201.099564 0.146 202.072296 0.799 202.083496 0.425 202.09613 0.555 203.06749 0.53 209.057053 0.209 210.077423 0.431 211.072617 0.579 213.088364 0.379 215.091431 0.174 215.104065 3.428 216.099258 0.554 217.083282 0.929 225.075836 0.16 225.088394 1.02 226.083618 5.567 227.091431 1.381 227.103973 6.987 228.099304 4.358 228.111801 0.419 237.075623 0.145 240.099304 0.282 241.10733 0.147 241.119827 0.144 242.102997 0.163 242.114853 4.598 243.110123 1.181 244.094177 3.348 252.099152 0.73 253.094513 0.275 254.102615 0.721 254.114807 0.174 255.110397 1.394 267.110107 2.387 268.130768 0.117 269.103607 0.114 269.108521 0.631 269.112213 0.384 269.125732 100.0 269.139313 0.537 269.14267 0.688 269.147766 0.24 269.152191 0.127 270.109406 0.167 279.110199 0.235 280.118073 0.268 281.125916 1.099 283.141846 0.407 285.1203 0.153 286.141907 0.313 295.141357 2.297 311.136444 0.703 313.067932 0.404 313.130432 0.462 313.134949 0.518 313.151947 80.589996 313.16922 0.258 313.173431 0.594 313.179016 0.152 313.218262 0.334 313.237366 0.465 355.14502 0.35 355.198669 49.459 END IONS BEGIN IONS TITLE=CCMSLIB00010133573 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133573 SCANS=3849 81.044426 0.85 86.059746 1.366 95.060211 0.344 96.055664 0.414 108.055351 1.274 121.050682 0.754 122.071129 0.811 123.066376 0.594 147.066589 0.694 149.082108 2.166 149.720413 0.686 150.066376 0.34 159.066559 0.465 160.061676 1.141 173.52005 0.444 173.523788 0.497 173.533081 0.519 174.077469 1.869 184.062561 0.357 185.056946 0.725 186.077316 0.815 187.072662 0.981 193.108414 5.771 199.072571 2.007 200.093002 1.89 201.088318 14.825 202.096466 0.479 211.072235 0.376 215.104156 1.702 217.083237 1.276 225.088623 0.905 226.08374 4.227 227.103912 6.394 228.099686 4.646 242.114883 5.936 243.110046 1.483 244.094254 4.6 252.099182 0.915 254.103317 0.99 255.111023 1.224 267.110168 2.574 269.125854 63.647999 280.1185 0.368 281.126251 1.145 283.142029 0.559 286.142578 0.43 295.141602 2.117 311.136627 0.966 313.067932 0.555 313.152039 100.0 313.218262 0.459 313.237366 0.638 355.14502 0.48 355.198669 67.945999 END IONS BEGIN IONS TITLE=CCMSLIB00010133574 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133574 SCANS=3850 81.044426 1.335 86.059746 2.146 95.060211 0.54 96.055664 0.65 108.055351 2.002 121.050682 1.185 122.071129 1.274 123.066376 0.934 147.066589 1.09 149.082108 3.404 150.066376 0.535 159.066559 0.731 160.061676 1.793 173.52005 0.697 173.524246 0.781 174.077469 2.937 184.062561 0.561 185.056946 1.14 186.077316 1.28 187.072662 1.541 193.108368 9.066 199.072571 3.153 200.093002 2.97 201.088318 23.292999 202.096466 0.752 211.072235 0.591 215.104156 2.674 217.083237 2.005 225.088623 1.422 226.083786 6.641 227.103897 10.046 228.099686 7.299 242.114914 9.327 243.110046 2.33 244.094238 7.227 252.099182 1.438 254.103317 1.556 255.111023 1.923 267.110321 4.044 269.125977 100.0 280.1185 0.579 281.126251 1.799 283.142029 0.879 286.142578 0.675 295.141785 3.326 311.137024 1.517 313.152405 40.777 355.199036 2.277 END IONS BEGIN IONS TITLE=CCMSLIB00010133575 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133575 SCANS=3851 149.720413 1.01 173.524429 0.729 173.533081 0.763 313.15213 17.711 355.14502 0.707 355.1987 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133576 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133576 SCANS=3852 173.522675 0.496 173.525925 0.459 193.10849 3.733 201.088272 1.936 226.08342 0.505 227.103973 0.871 228.099686 0.64 242.1147 1.012 244.094452 0.716 267.1091 0.396 269.125702 44.370998 295.141205 1.09 311.136169 0.84 313.067932 0.555 313.151917 100.0 313.218262 0.459 313.237366 0.638 355.198517 19.497999 END IONS BEGIN IONS TITLE=CCMSLIB00010133577 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133577 SCANS=3853 81.044426 1.335 86.059746 2.146 95.060211 0.54 96.055664 0.65 108.055351 2.002 121.050682 1.185 122.071129 1.274 123.066376 0.934 147.066589 1.09 149.082108 3.404 150.066376 0.535 159.066559 0.731 160.061676 1.793 173.52005 0.697 174.077469 2.937 184.062561 0.561 185.056946 1.14 186.077316 1.28 187.072662 1.541 193.108383 9.066 199.072571 3.153 200.093002 2.97 201.088333 23.292999 202.096466 0.752 211.072235 0.591 215.104156 2.674 217.083237 2.005 225.088623 1.422 226.083817 6.641 227.103912 10.046 228.099747 7.299 242.114929 9.327 243.110046 2.33 244.094223 7.227 252.099182 1.438 254.103317 1.556 255.111023 1.923 267.110321 4.044 269.126007 100.0 280.1185 0.579 281.126251 1.799 283.142029 0.879 286.142578 0.675 295.141785 3.326 311.137024 1.517 313.152435 40.777 355.199036 2.277 END IONS BEGIN IONS TITLE=CCMSLIB00010133578 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133578 SCANS=3854 173.524429 0.729 313.15213 17.711 355.14502 0.707 355.19873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133579 PEPMASS=355.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1246560-33-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C INCHI=InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) INCHIAUX=QYBGBLQCOOISAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133579 SCANS=3855 173.525925 0.459 193.10849 3.733 201.088272 1.936 226.08342 0.505 227.103973 0.871 228.099686 0.64 242.1147 1.012 244.094452 0.716 267.1091 0.396 269.125702 44.370998 295.141205 1.09 311.136169 0.84 313.067932 0.555 313.151917 100.0 313.218262 0.459 313.237366 0.638 355.198486 19.497999 END IONS BEGIN IONS TITLE=CCMSLIB00010133580 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133580 SCANS=3856 41.038616 0.19 41.794907 0.35 41.797199 0.267 42.033852 0.613 43.017864 1.301 43.041653 0.099 44.04953 0.161 50.015106 0.145 51.022923 1.634 53.038555 0.305 55.017803 1.155 62.015049 0.183 63.022846 5.382 65.038506 6.691 66.046249 0.107 67.041557 0.361 69.033394 0.178 74.015045 0.235 75.022835 0.738 76.030685 0.143 77.038467 1.563 78.033745 0.095 78.046272 0.27 79.054108 1.939 80.049355 0.321 86.014954 0.077 87.022858 0.48 89.03846 8.654 90.033638 0.104 90.046265 0.216 91.041542 0.176 91.054115 29.735001 91.056709 0.519 92.049377 0.338 93.057152 0.344 95.036491 0.116 95.049042 5.38 96.044334 0.284 98.015068 0.098 100.030693 0.081 101.038498 0.284 102.033699 0.347 102.046341 0.571 103.054108 0.9 104.049347 3.941 105.033371 0.133 105.044617 0.744 105.05719 0.224 105.06974 0.136 106.052429 0.246 106.065018 1.717 107.060379 0.233 108.044304 0.21 110.059959 0.136 113.038445 0.077 114.033768 0.158 114.04631 0.153 115.054131 39.729 115.05751 0.474 115.060089 0.124 116.049393 2.624 116.061958 1.944 117.044632 0.114 117.057213 1.783 117.069824 8.679 118.041199 0.104 118.052437 0.577 118.065033 2.088 119.049057 0.528 119.06028 0.657 120.044296 0.493 126.046288 1.089 127.054115 1.882 128.049362 2.801 128.061981 0.35 129.044586 0.535 130.039948 0.076 130.052521 0.172 130.065002 0.403 131.049042 0.114 131.060272 6.168 132.068115 0.866 133.064835 0.098 133.075928 11.276 133.07843 0.157 133.081909 0.101 134.059952 0.621 134.083801 0.24 135.055099 0.109 137.070862 0.433 140.049438 0.105 141.044495 0.083 142.052475 0.326 143.060333 0.467 144.056915 1.395 144.068237 0.259 145.039139 0.241 145.053925 0.09 145.057877 0.45 145.064697 100.0 145.067535 1.257 145.070282 0.733 145.075836 9.998 145.078506 0.079 146.059952 0.454 147.055206 0.246 147.091599 1.316 148.063065 1.152 148.075638 0.187 149.070831 0.256 149.704208 0.121 149.713181 0.184 149.716003 0.299 149.718674 0.199 149.726791 0.101 149.729095 0.1 150.046356 0.171 152.062042 0.136 155.060287 2.175 156.044189 0.127 156.068069 0.175 157.064468 0.221 157.075974 0.673 158.059784 0.155 159.055206 2.032 159.067703 0.084 160.06311 0.095 160.086838 2.862 161.070816 12.718 162.078613 0.732 163.054077 0.175 165.069855 0.213 171.055191 0.102 171.080414 0.159 172.075653 0.083 173.062134 0.099 173.070999 15.54 173.520386 0.195 173.523773 0.261 173.526276 0.246 173.531189 0.16 174.046448 0.096 174.078613 1.68 174.091522 3.253 174.10257 0.271 175.077545 0.169 175.086624 21.007 175.095383 0.112 176.062057 0.313 178.078064 0.078 180.052963 0.097 184.063004 0.076 185.038483 0.075 185.071014 0.305 187.086548 0.88 188.081924 0.458 189.069901 0.187 190.065247 0.105 190.097244 0.421 200.061996 0.151 200.070724 0.746 201.054794 0.238 201.057114 0.218 201.06575 35.528 201.07457 0.141 201.076904 0.233 201.079803 0.098 202.07782 0.134 202.097458 4.558 203.072845 0.15 203.081497 3.973 204.080765 0.168 205.06456 0.1 215.094009 0.192 230.092667 1.511 232.108292 0.957 244.108215 0.406 263.117279 0.303 277.133881 0.356 305.128448 1.721 334.154816 0.35 376.164948 16.17 END IONS BEGIN IONS TITLE=CCMSLIB00010133581 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133581 SCANS=3857 41.794907 0.901 41.797199 0.685 44.04953 0.414 55.017807 0.476 91.054199 1.364 96.044472 0.526 107.060379 0.599 115.054268 4.057 116.049667 0.658 117.069939 3.211 131.060532 1.152 132.068115 0.579 133.075989 12.154 134.06015 0.438 145.038223 0.503 145.064728 100.0 145.07518 3.06 147.091568 1.167 148.063156 2.96 148.075638 0.481 149.070847 0.658 155.060547 0.625 157.064468 0.569 157.076385 0.712 159.055344 2.164 160.087189 0.968 161.070908 13.428 162.078613 1.275 171.080414 0.409 173.071106 15.492 173.52002 0.501 173.523041 0.597 173.527008 0.632 173.531189 0.41 174.078552 4.317 174.091965 2.996 175.086685 22.497 185.07106 0.785 187.086548 2.262 188.081924 1.177 190.097244 1.082 200.071426 0.483 201.06572 36.52 202.097488 11.717 203.081528 7.835 215.094009 0.495 230.092667 3.884 232.108292 2.461 244.108215 1.044 263.117279 0.779 277.133881 0.914 305.128448 4.423 334.154816 0.899 376.164948 41.563999 END IONS BEGIN IONS TITLE=CCMSLIB00010133582 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133582 SCANS=3858 55.017807 0.573 91.054199 1.642 107.060379 0.722 115.054214 4.885 116.049667 0.792 117.069969 3.866 131.060532 1.388 132.068115 0.697 133.075989 14.635 134.06015 0.527 145.038223 0.605 145.064789 100.0 145.075226 3.685 147.091568 1.405 148.063156 3.564 148.075638 0.579 149.071152 0.489 155.060547 0.752 157.064087 0.603 157.076385 0.857 159.055267 2.606 160.087189 1.165 161.070969 16.169001 162.078766 1.379 173.071136 18.653999 173.527618 0.761 173.531189 0.494 174.078629 5.198 174.092209 2.156 175.086731 27.089001 185.070694 0.945 187.086426 1.348 188.081924 1.417 190.097458 1.303 200.071426 0.581 201.065811 25.459999 202.097534 14.109 203.081543 6.782 230.092804 4.677 232.108566 1.658 263.117889 0.607 305.12851 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010133583 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133583 SCANS=3859 41.794907 2.167 41.797199 1.649 145.064667 42.162998 161.070755 4.337 173.52002 1.206 173.526398 1.508 201.065659 31.594999 232.108261 1.054 305.128693 3.491 376.164978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133584 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133584 SCANS=3860 44.04953 0.414 96.044472 0.526 115.054573 0.637 117.069733 0.472 133.075928 2.214 145.064682 100.0 145.075089 1.88 149.070648 0.658 157.064804 0.569 159.055603 0.606 161.070862 12.198 162.078476 1.275 171.080414 0.409 173.070953 3.154 173.523041 0.597 174.078339 1.813 174.091827 2.996 175.086609 17.382 185.071548 0.602 187.086609 2.262 190.096725 0.441 201.065689 36.52 202.097382 5.75 203.081512 7.835 215.094009 0.495 230.092438 2.498 232.108154 2.461 244.108215 1.044 263.116882 0.779 277.133881 0.914 305.128357 4.423 334.154816 0.899 376.164612 3.589 END IONS BEGIN IONS TITLE=CCMSLIB00010133585 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133585 SCANS=3861 55.017807 0.573 91.054199 1.642 107.060379 0.722 115.05426 4.885 116.049667 0.792 117.069969 3.866 131.060532 1.388 132.068115 0.697 133.076035 14.635 134.06015 0.527 145.038223 0.605 145.064819 100.0 145.075226 3.685 147.091568 1.405 148.063156 3.564 148.075638 0.579 149.071152 0.489 155.060547 0.752 157.064087 0.603 157.076385 0.857 159.055267 2.606 160.087189 1.165 161.070984 16.169001 162.078766 1.379 173.071167 18.653999 173.527618 0.761 174.078659 5.198 174.092209 2.156 175.086761 27.089001 185.070694 0.945 187.086426 1.348 188.081924 1.417 190.097458 1.303 200.071426 0.581 201.065842 25.459999 202.097549 14.109 203.081589 6.782 230.092804 4.677 232.108566 1.658 263.117889 0.607 305.12851 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010133586 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133586 SCANS=3862 41.794907 2.167 41.797199 1.649 145.064713 42.162998 161.070755 4.337 173.526398 1.508 201.065704 31.594999 232.108261 1.054 305.128693 3.491 376.164917 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133587 PEPMASS=376.166 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=MCE-DRUG NAME=AFN-1252 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ INCHIAUX=QXTWSUQCXCWEHF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133587 SCANS=3863 44.04953 0.414 96.044472 0.526 115.054573 0.637 117.069733 0.472 133.075928 2.214 145.064697 100.0 145.075089 1.88 149.070648 0.658 157.064804 0.569 159.055603 0.606 161.070892 12.198 162.078476 1.275 171.080414 0.409 173.070953 3.154 174.078339 1.813 174.091827 2.996 175.086609 17.382 185.071548 0.602 187.086609 2.262 190.096725 0.441 201.065704 36.52 202.097366 5.75 203.081528 7.835 215.094009 0.495 230.092438 2.498 232.108154 2.461 244.108215 1.044 263.116882 0.779 277.133881 0.914 305.128296 4.423 334.154816 0.899 376.164612 3.589 END IONS BEGIN IONS TITLE=CCMSLIB00010133588 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133588 SCANS=3864 41.038551 0.629 41.353996 0.508 43.353138 1.262 43.355549 2.446 45.033482 0.391 56.013035 0.347 67.041473 0.239 69.033302 9.061 69.069679 2.273 70.028534 2.12 81.044571 0.384 83.049088 0.236 89.038361 0.275 113.038406 2.416 114.033669 0.62 115.054192 0.499 116.049294 0.334 128.049255 0.457 139.04155 0.205 139.054062 0.314 140.049332 7.241 141.057144 1.396 142.052414 0.583 142.065048 0.837 145.064682 0.655 146.05986 0.254 149.701462 0.333 149.704803 0.282 149.709763 0.572 149.713394 0.863 149.716003 1.576 149.719452 0.573 149.721024 0.326 149.724854 0.41 149.729263 0.277 149.732224 0.22 151.06134 0.228 152.049316 0.525 153.056976 0.286 154.064896 0.963 155.060165 2.551 156.067978 0.342 157.052002 0.37 158.059723 0.403 159.055161 0.379 165.044479 0.309 166.052429 2.173 166.065018 0.513 167.060257 3.108 168.068085 1.926 169.075943 1.107 170.083893 0.25 173.517456 0.49 173.521851 0.502 173.523666 0.774 173.526474 0.663 179.060226 0.333 180.044312 2.066 180.055511 0.524 180.080917 0.271 181.063385 0.541 181.075912 1.65 182.071198 1.407 182.083725 0.58 183.079025 0.768 185.070892 1.713 186.055054 0.263 190.064941 0.303 192.055481 0.348 193.063324 0.469 194.071106 4.547 195.055069 0.294 195.079056 0.283 197.070663 0.447 199.086426 0.681 205.075836 0.47 208.074249 1.106 208.0867 0.406 209.082138 19.902 210.066528 0.248 210.078308 0.377 210.089935 63.563999 210.099106 0.27 210.101639 0.355 211.097778 2.093 216.065399 0.334 217.076004 0.497 218.08371 0.573 219.066498 0.724 219.091599 0.41 220.074448 0.413 221.082214 0.822 222.066116 4.982 222.08992 0.486 223.097763 2.392 227.081116 0.315 230.071365 0.362 231.078995 0.439 232.086746 0.969 233.081818 0.814 233.094604 0.428 235.09761 0.458 236.069122 1.005 236.093124 1.07 237.077011 31.320999 237.11319 0.314 238.060822 0.741 238.108566 0.416 239.068924 0.504 239.092545 0.699 241.063522 0.369 242.071136 0.415 242.079773 7.442 243.079285 0.244 244.073914 0.207 247.060944 1.053 247.086411 0.239 249.113342 1.69 251.128937 0.401 252.136978 0.443 254.103546 0.83 255.087479 17.120001 257.08194 1.289 258.090027 1.32 259.097656 5.652 260.105469 9.595 261.113281 0.364 262.084717 0.277 263.056519 0.612 263.092682 1.096 264.089325 0.415 265.133514 0.225 266.0867 0.286 266.103455 39.473 266.111908 0.258 276.088226 0.238 277.108521 1.216 278.092102 0.26 278.116455 0.563 279.123901 0.4 280.131897 0.313 281.066986 0.484 281.103241 0.441 287.092743 7.084 289.108459 0.443 292.084106 1.071 292.095398 1.269 292.119995 0.473 304.118835 0.23 305.062408 0.458 305.103363 19.591999 306.134491 0.528 316.119141 7.688 322.143433 0.526 322.148071 0.309 322.166077 77.117996 322.183716 0.253 322.188354 0.476 323.113617 14.987 334.129547 1.547 348.144348 0.94 348.182526 1.003 362.19928 0.64 372.181519 25.684999 390.1922 100.0 390.308716 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010133589 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133589 SCANS=3865 41.038486 0.629 41.354469 0.449 43.353138 1.262 43.355549 2.446 69.033173 3.55 69.069588 2.273 70.028458 2.12 173.517456 0.49 173.522415 0.577 173.52681 0.663 180.04451 0.992 209.082138 11.662 210.089996 6.213 211.097458 0.587 221.082382 0.544 222.066086 3.011 223.097672 2.392 232.086456 0.448 235.09761 0.458 236.069077 0.784 236.093658 0.84 237.077042 23.757 238.060303 0.419 242.079559 0.477 247.060638 0.941 249.113297 1.439 254.103821 0.83 257.082001 1.122 258.090271 0.607 259.097839 5.273 260.10556 5.423 263.056519 0.612 263.092682 1.096 266.103516 31.389 277.108612 1.216 278.116455 0.563 287.093109 7.062 289.108521 0.425 292.084106 1.071 292.121124 0.473 305.062408 0.458 305.103638 19.591999 316.119507 5.65 322.166382 61.786999 323.1138 8.924 334.129547 1.547 348.144348 0.94 348.182526 1.003 362.19928 0.64 372.181824 19.386999 390.1922 100.0 390.308716 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010133590 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133590 SCANS=3866 41.038486 2.005 69.033142 11.309 69.069504 7.242 70.028389 6.753 173.51709 1.535 173.522415 1.84 180.04451 3.162 209.082092 37.153999 210.089996 19.795 211.097458 1.87 221.082382 1.734 222.066147 9.594 223.097672 7.62 232.086456 1.428 235.09761 1.458 236.069077 2.498 236.093658 2.676 237.076996 75.686996 242.079559 1.518 247.060638 2.997 249.113297 4.585 254.103821 2.644 257.082001 3.575 258.090271 1.933 259.097809 16.799 260.10553 17.275999 263.092499 3.492 266.103485 100.0 277.108368 3.873 278.116455 1.795 287.093048 22.497999 292.083649 3.411 292.121124 1.507 305.103943 15.54 316.119415 18.000999 322.166443 78.863998 323.1138 8.21 334.128723 2.123 372.181763 8.854 END IONS BEGIN IONS TITLE=CCMSLIB00010133591 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133591 SCANS=3867 43.353138 1.262 43.355549 2.446 173.517807 0.49 173.527527 0.616 305.102997 1.238 322.166077 2.13 323.113892 1.477 372.181519 1.206 390.192139 100.0 390.308716 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010133592 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133592 SCANS=3868 41.354469 0.727 69.033287 1.39 69.069778 1.509 70.028709 0.95 173.526138 1.073 209.082489 2.186 222.06575 0.892 237.077209 11.052 238.060303 0.679 259.0979 1.96 260.105896 1.042 263.056519 0.991 263.093018 0.867 266.103668 10.16 277.108948 1.529 287.093201 8.93 289.108521 0.688 292.085114 0.82 305.062408 0.741 305.103607 31.709 316.119598 7.645 322.166382 100.0 323.1138 14.443 334.129883 2.503 348.144348 1.521 348.182526 1.623 362.19928 1.036 372.181854 31.375999 390.192749 15.853 END IONS BEGIN IONS TITLE=CCMSLIB00010133593 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133593 SCANS=3869 41.038486 2.005 69.033157 11.309 69.069504 7.242 70.028389 6.753 173.522415 1.84 180.04451 3.162 209.082153 37.153999 210.08992 19.795 211.097458 1.87 221.082382 1.734 222.066254 9.594 223.097672 7.62 232.086456 1.428 235.09761 1.458 236.069077 2.498 236.093658 2.676 237.077042 75.686996 242.079559 1.518 247.060638 2.997 249.113297 4.585 254.103821 2.644 257.082001 3.575 258.090271 1.933 259.0979 16.799 260.105591 17.275999 263.092499 3.492 266.103546 100.0 277.108368 3.873 278.116455 1.795 287.093079 22.497999 292.083649 3.411 292.121124 1.507 305.103882 15.54 316.119568 18.000999 322.166504 78.863998 323.113953 8.21 334.128723 2.123 372.181976 8.854 END IONS BEGIN IONS TITLE=CCMSLIB00010133594 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133594 SCANS=3870 43.353138 1.262 43.355549 2.446 173.527527 0.616 305.102997 1.238 322.166077 2.13 323.113892 1.477 372.181519 1.206 390.192108 100.0 390.308716 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010133595 PEPMASS=390.192 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=MCE-DRUG NAME=Solcitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133595 SCANS=3871 41.354469 0.727 69.033287 1.39 69.069778 1.509 70.028709 0.95 209.082489 2.186 222.06575 0.892 237.077271 11.052 238.060303 0.679 259.0979 1.96 260.105896 1.042 263.056519 0.991 263.093018 0.867 266.103699 10.16 277.108948 1.529 287.093262 8.93 289.108521 0.688 292.085114 0.82 305.062408 0.741 305.103638 31.709 316.119446 7.645 322.166412 100.0 323.113861 14.443 334.129883 2.503 348.144348 1.521 348.182526 1.623 362.19928 1.036 372.181885 31.375999 390.19278 15.853 END IONS BEGIN IONS TITLE=CCMSLIB00010133599 PEPMASS=209.092 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=MCE-DRUG NAME=D-Kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHIAUX=YGPSJZOEDVAXAB-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133599 SCANS=3875 41.038647 0.36 42.033894 0.198 43.017864 3.834 44.049568 0.693 46.02879 1.625 50.015152 1.135 51.022949 44.928001 51.025192 0.18 53.002193 1.811 53.038601 2.481 54.033833 0.165 63.022877 0.758 65.038536 7.378 66.046387 0.359 67.054192 0.678 71.012642 1.713 74.023544 7.886 75.022896 0.567 77.038528 32.591999 77.041084 0.313 78.046371 0.519 88.039314 0.94 89.038528 1.694 90.046364 0.906 91.054161 32.332001 91.057236 0.391 92.049362 8.213 93.057281 1.623 94.061592 0.446 94.065094 100.0 94.068459 0.91 94.070633 0.687 94.07914 0.418 95.049088 36.650002 95.051819 0.431 99.007637 9.238 101.038536 0.3 103.054153 0.225 104.049431 42.508999 104.052605 0.459 104.054634 0.154 105.033463 1.835 105.04467 2.797 110.060005 0.323 116.034538 0.384 116.049423 0.262 117.057251 5.496 117.959442 0.301 118.065056 26.299999 118.067154 0.473 118.069969 0.242 118.073128 0.329 119.049095 0.56 120.04435 15.97 122.060013 0.815 128.049423 6.641 129.044678 0.566 132.044342 19.101999 132.046814 0.229 136.075699 25.587 136.07814 0.399 146.053207 0.438 146.060013 86.977997 146.062653 1.467 146.066208 0.682 149.713791 0.269 149.716522 0.566 149.719269 0.412 150.054962 22.372 163.086639 6.22 164.070633 3.987 173.523621 0.555 173.526581 0.455 174.055069 23.525999 191.081161 0.153 192.065598 39.731998 192.086884 0.344 209.092239 3.953 END IONS BEGIN IONS TITLE=CCMSLIB00010133600 PEPMASS=209.092 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=MCE-DRUG NAME=D-Kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHIAUX=YGPSJZOEDVAXAB-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133600 SCANS=3876 43.017815 6.764 44.049568 1.545 46.02879 3.62 51.022865 0.871 53.002071 1.964 53.038582 0.822 65.038437 3.399 71.012535 2.364 74.023544 17.57 77.038368 2.122 88.039314 2.094 91.054039 38.641998 92.049294 18.299 93.057274 0.774 94.065086 100.0 94.070633 1.532 94.07914 0.931 95.048943 12.958 99.007652 9.032 104.049461 8.727 105.033409 0.965 105.044502 1.682 110.059975 0.702 116.034538 0.856 117.057198 7.652 117.959442 0.67 118.065002 48.679001 118.073128 0.733 120.04435 35.584 122.060059 0.921 128.049408 6.22 132.044357 22.372 136.075745 42.306 146.060089 56.099998 149.719269 0.919 150.055069 28.65 163.086639 13.858 164.070694 8.883 173.523727 1.238 173.526718 1.014 174.055176 30.385 192.065643 88.528999 192.086884 0.766 209.092239 8.808 END IONS BEGIN IONS TITLE=CCMSLIB00010133601 PEPMASS=209.092 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=MCE-DRUG NAME=D-Kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHIAUX=YGPSJZOEDVAXAB-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133601 SCANS=3877 44.049549 1.512 46.028801 2.959 74.023575 7.472 88.039238 2.166 94.065071 100.0 94.070137 1.584 99.007645 5.583 104.049919 0.901 116.034569 0.886 118.065056 2.321 120.044342 12.845 132.044525 0.766 136.075638 41.616001 146.060043 43.084 150.054977 26.273001 163.086563 14.334 164.070618 9.188 173.523727 1.28 174.055054 22.761999 192.065567 91.568001 192.086884 0.792 209.092209 9.11 END IONS BEGIN IONS TITLE=CCMSLIB00010133602 PEPMASS=209.092 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=MCE-DRUG NAME=D-Kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHIAUX=YGPSJZOEDVAXAB-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133602 SCANS=3878 43.017803 13.116 44.04953 1.425 46.02866 3.678 51.022865 1.69 53.002071 3.809 53.038582 1.593 65.038437 6.592 71.012535 4.583 74.023445 34.070999 77.038368 4.114 91.054039 74.931999 92.049294 35.484001 93.057274 1.501 94.064926 93.164001 94.071526 1.635 95.048943 25.127001 99.007523 9.755 104.04937 16.923 105.033409 1.87 105.044502 3.262 110.059975 1.36 117.057198 14.839 118.064964 94.396004 118.073128 1.421 120.044289 69.001999 128.049408 12.062 132.044342 43.382999 136.075668 3.145 146.060013 100.0 149.719269 1.782 173.526718 1.967 174.054977 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010133603 PEPMASS=209.092 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=MCE-DRUG NAME=D-Kynurenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1C(=O)C[C@@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 INCHIAUX=YGPSJZOEDVAXAB-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133603 SCANS=3879 43.017937 0.718 44.049603 1.545 46.028851 3.62 74.023682 11.758 88.039398 1.989 94.065186 100.0 94.07914 0.931 99.007721 9.032 104.049637 2.45 116.0345 0.748 117.959442 0.67 118.065262 6.716 120.044472 18.913 122.060059 0.921 132.044403 1.406 136.075851 42.306 146.060211 56.099998 150.055161 28.65 163.086761 8.307 164.070786 7.099 174.055267 30.385 192.065781 46.516998 209.092407 1.518 END IONS BEGIN IONS TITLE=CCMSLIB00010133604 PEPMASS=214.063 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=MCE-DRUG NAME=(R)-Baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC[C@H](CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 INCHIAUX=KPYSYYIEGFHWSV-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133604 SCANS=3880 41.038689 0.152 43.017826 1.669 44.013126 3.933 46.065086 0.331 51.022964 0.378 55.934273 3.89 56.049515 0.357 56.942211 0.215 62.015121 0.233 63.022907 6.611 65.038551 7.167 72.936928 0.461 75.022888 0.781 77.038567 0.278 84.044434 0.294 85.028465 0.439 87.02285 0.567 88.030678 0.166 89.038544 11.778 90.046387 0.507 90.903183 0.461 90.947563 0.597 91.054161 3.001 91.955498 0.304 92.062042 0.167 95.049042 0.596 96.961098 0.322 98.999611 0.379 101.038658 0.191 102.046349 2.154 104.049423 0.343 105.934685 0.184 113.015244 0.422 113.038757 0.153 114.046425 0.475 114.971466 1.414 115.049232 0.435 115.05159 0.176 115.054199 74.605003 115.056549 0.972 115.059036 0.669 115.06163 0.419 116.057053 0.439 116.062019 73.761002 116.064095 0.54 116.066719 0.628 116.069862 0.538 117.057289 0.998 118.065102 3.725 119.049232 0.716 119.072937 5.564 120.057037 0.253 125.015259 7.928 126.046387 2.523 126.971535 1.026 128.950668 1.567 129.044724 0.574 131.929749 0.232 132.057053 0.202 133.06485 3.618 137.01532 2.436 142.041245 0.176 142.065109 0.251 142.966171 0.308 143.04921 2.262 143.060425 2.111 143.072968 5.215 144.050156 0.32 144.056976 50.764 144.063461 0.328 146.961258 0.447 149.01532 1.284 149.71373 0.219 149.715729 0.58 149.96109 0.56 151.021606 0.19 151.023758 0.721 151.030945 100.0 151.038864 0.521 151.043793 0.187 153.033997 0.184 153.046783 0.657 154.041855 3.575 155.025848 4.455 161.015274 0.188 161.059769 1.088 168.057587 0.69 171.05545 0.423 172.977386 0.768 173.523209 0.261 178.042007 6.869 179.016617 0.217 179.021103 0.202 179.025986 41.113998 179.044815 0.357 189.021606 1.197 196.052551 18.153 197.020874 0.549 197.036636 29.365 214.063385 18.892 214.253189 0.732 END IONS BEGIN IONS TITLE=CCMSLIB00010133605 PEPMASS=214.063 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=MCE-DRUG NAME=(R)-Baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC[C@H](CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 INCHIAUX=KPYSYYIEGFHWSV-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133605 SCANS=3881 43.017773 3.199 44.012997 3.073 46.065086 0.634 55.934246 7.458 56.049507 0.684 72.936844 0.884 90.903137 0.661 90.947563 1.144 91.054054 4.283 91.955467 0.584 95.048981 1.143 96.961098 0.618 102.046272 2.01 113.015244 0.809 114.971466 2.71 115.054161 52.355 115.061592 0.804 116.061981 90.002998 116.069862 1.032 117.057297 0.615 118.065102 3.25 119.049339 0.839 119.072914 8.472 125.015213 10.114 126.971535 1.967 128.950668 3.004 133.064896 6.173 137.015366 4.177 142.966171 0.591 143.049286 1.109 143.060455 3.339 143.073105 5.704 144.057083 29.044001 146.961258 0.858 149.015442 1.605 149.96109 1.074 151.030945 100.0 153.047028 1.063 154.04187 3.757 155.025833 5.061 161.05986 0.74 172.977386 1.473 178.042068 5.971 179.026031 46.708 179.044815 0.685 189.022125 0.713 196.052628 34.804001 197.020874 1.052 197.036652 56.299999 214.063385 36.220001 214.253189 1.404 END IONS BEGIN IONS TITLE=CCMSLIB00010133606 PEPMASS=214.063 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=MCE-DRUG NAME=(R)-Baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC[C@H](CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 INCHIAUX=KPYSYYIEGFHWSV-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133606 SCANS=3882 43.017773 3.555 44.012997 3.414 46.065086 0.704 55.934246 8.287 56.049507 0.76 72.936844 0.982 90.903137 0.734 90.947563 1.271 91.054054 4.759 95.048981 1.27 102.046272 2.233 113.015244 0.899 115.054146 58.169998 115.061592 0.893 116.061981 100.0 116.069862 1.147 117.057297 0.684 118.065102 3.611 119.049339 0.932 119.072914 9.413 125.015205 11.238 128.950485 0.672 133.064896 6.859 137.015366 4.641 143.060455 3.71 143.073105 6.337 144.057098 32.27 149.015442 1.783 151.031006 37.553001 154.04216 1.36 155.025986 0.74 161.05986 0.823 178.042511 1.137 179.026688 1.016 189.022125 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010133607 PEPMASS=214.063 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=MCE-DRUG NAME=(R)-Baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC[C@H](CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 INCHIAUX=KPYSYYIEGFHWSV-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133607 SCANS=3883 96.961098 1.021 114.971443 3.706 125.015076 1.814 126.971558 3.252 128.950653 4.28 142.966171 0.977 144.056976 3.207 146.961288 1.21 149.961227 1.019 151.03093 100.0 154.041809 5.249 155.025864 4.457 172.977356 2.435 178.042084 4.94 179.026077 63.571999 179.044891 0.956 196.052673 57.540001 197.020874 1.739 197.036697 93.078003 214.063431 59.881001 214.253464 2.32 END IONS BEGIN IONS TITLE=CCMSLIB00010133608 PEPMASS=214.063 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=MCE-DRUG NAME=(R)-Baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC[C@H](CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 INCHIAUX=KPYSYYIEGFHWSV-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133608 SCANS=3884 91.955467 0.584 114.971489 2.71 115.054779 1.329 125.015335 1.869 126.971489 1.269 128.950714 3.004 143.049286 1.109 144.057083 5.446 146.961243 0.858 149.961014 1.074 151.030945 100.0 153.047028 1.063 154.04184 3.757 155.025787 5.061 172.977448 0.648 178.041977 5.971 179.025986 46.708 179.044754 0.685 196.052551 24.052 197.036575 38.955002 214.063232 12.124 214.252823 1.089 END IONS BEGIN IONS TITLE=CCMSLIB00010133609 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133609 SCANS=3885 45.033489 2.173 46.064903 3.046 51.022984 1.858 65.038551 4.518 73.064796 1.414 77.038551 3.431 78.046364 2.841 79.054199 1.582 91.054161 14.624 95.049133 3.87 103.054176 2.179 104.062004 3.355 107.085075 7.437 115.05439 1.182 117.069847 2.121 119.085327 38.436001 135.079941 7.301 149.70459 2.374 149.711029 3.659 149.713196 1.121 149.715485 8.185 149.718109 2.783 149.723572 3.166 149.729614 1.98 173.51741 2.988 173.521378 3.612 173.524933 4.5 173.526688 1.202 183.060547 1.148 212.087326 1.415 223.079254 1.573 224.087097 2.548 225.094818 1.532 226.103043 1.605 235.079453 1.122 236.087143 1.172 238.102707 3.538 239.110565 2.076 240.118271 3.503 248.087204 2.791 249.09491 4.926 250.102661 2.49 251.110504 1.398 252.118362 6.418 253.126022 2.168 254.097321 1.615 254.133957 3.106 255.141724 1.515 262.1026 1.36 264.118317 11.407 265.126251 2.216 266.134003 13.952 267.141052 4.065 268.113495 2.487 268.14975 4.046 276.118896 1.357 278.134277 4.512 280.149811 19.492001 281.157471 2.017 282.129028 9.234 282.132294 2.259 282.165558 13.161 284.108459 1.677 284.14505 4.023 292.149902 8.379 294.129059 3.074 294.165466 2.784 296.144745 3.172 296.181152 2.341 298.16037 3.507 300.175751 2.547 308.144836 1.385 310.160217 7.811 311.167908 1.674 312.175903 30.392 313.183624 1.646 314.15506 32.596001 314.191711 11.065 324.175781 38.82 326.15506 4.786 326.191772 7.108 328.207184 5.296 340.207001 6.035 342.187805 3.996 356.201782 100.0 460.249298 64.404999 END IONS BEGIN IONS TITLE=CCMSLIB00010133610 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133610 SCANS=3886 46.064903 4.439 91.053864 3.593 107.085075 10.838 119.084999 48.462002 135.079941 10.64 173.51741 4.354 173.520309 5.264 173.526398 6.1 264.118103 8.425 266.133667 4.253 267.139801 3.575 280.149445 11.452 282.128601 4.649 282.132294 3.292 282.165588 18.667 284.145325 3.788 298.160553 5.111 300.175751 3.711 310.159973 5.711 312.175873 21.548 314.154846 24.356001 314.192047 8.472 324.175751 23.576 326.192017 10.359 328.207245 7.719 340.207001 8.795 342.187805 5.823 356.201782 100.0 460.249298 93.859001 END IONS BEGIN IONS TITLE=CCMSLIB00010133611 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133611 SCANS=3887 46.064911 4.439 91.053864 3.593 107.085075 10.838 119.085007 26.857 135.080032 4.42 173.51741 4.354 173.520309 5.264 173.525589 6.1 264.118103 8.425 266.133667 4.253 267.139801 3.575 280.149445 11.452 282.128601 4.649 282.132294 3.292 282.165588 18.667 284.145325 3.788 298.160553 5.111 300.175751 3.711 310.159973 5.711 312.175873 21.548 314.154846 24.356001 314.192047 8.472 324.175751 23.576 326.192017 10.359 328.207245 7.719 340.207001 8.795 342.187805 5.823 356.201782 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133612 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133612 SCANS=3888 46.064892 4.526 119.084991 51.632999 135.079895 11.336 173.527344 5.674 460.249298 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133613 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133613 SCANS=3889 46.064861 4.067 91.053864 3.593 107.085083 5.245 119.084915 22.052999 173.524963 6.033 264.117615 8.425 266.133698 3.972 267.139801 3.575 280.149109 11.452 282.165436 15.34 298.159882 4.888 310.159424 5.711 312.175812 21.548 314.154663 24.356001 314.191986 8.472 324.17569 23.576 326.191986 10.359 328.206818 7.719 340.206604 7.658 342.187347 5.823 356.201599 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133614 PEPMASS=460.249 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=MCE-DRUG NAME=cerivastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 INCHIAUX=SEERZIQQUAZTOL-ANMDKAQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133614 SCANS=3890 46.064899 3.69 119.084938 41.348999 135.079895 7.397 173.527344 5.674 460.249115 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133615 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133615 SCANS=3891 55.054291 7.554 67.05423 13.04 69.069893 17.872999 79.054161 7.561 81.069778 33.612 93.069855 33.986 95.085388 54.712002 105.069786 23.687 107.085365 50.854 109.101143 20.059 119.08548 40.264 121.101097 59.105 123.116676 19.52 131.085602 9.989 133.101105 21.790001 135.080414 9.681 135.116745 28.42 145.101242 12.116 147.116959 18.48 149.095978 18.077999 149.132462 34.667999 149.708084 16.427999 149.715668 71.183998 149.71843 9.725 149.72316 16.304001 149.730682 8.17 159.116699 13.465 161.132492 10.084 163.148087 11.096 171.117081 12.879 173.132736 17.278999 173.518768 43.536999 173.521454 22.955999 173.525299 49.213001 175.148224 21.349001 189.163879 27.73 191.179291 8.207 199.148376 7.884 201.163742 7.664 215.143295 7.561 217.159027 28.955 241.195145 12.769 257.190247 7.231 453.33783 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133616 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133616 SCANS=3892 81.069702 25.219999 95.08522 37.303001 105.069702 23.687 107.085228 41.874001 119.085419 28.275 121.100998 39.335999 123.116547 19.52 133.101059 18.219999 135.116699 25.195999 147.117172 18.48 149.716751 24.223 173.518768 43.536999 173.52478 49.213001 175.148102 19.322001 453.338013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133617 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133617 SCANS=3893 81.069702 57.928001 95.08522 85.681 105.069702 54.407001 107.085228 96.18 119.085419 64.944 121.100998 90.351997 123.116547 44.834999 133.101059 41.848999 135.116699 57.873001 147.117172 42.446999 173.519348 100.0 175.148102 44.380001 END IONS BEGIN IONS TITLE=CCMSLIB00010133619 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133619 SCANS=3895 149.716751 28.039 173.52478 56.967999 453.338013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133620 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133620 SCANS=3896 41.038517 0.067 42.033714 1.547 43.041527 0.179 44.049313 100.0 44.051605 4.499 44.053909 1.057 44.056892 0.218 44.059147 0.149 51.022785 0.205 53.038368 0.116 55.017624 0.144 55.054104 0.188 57.033264 0.109 61.010361 0.073 62.018299 0.06 63.022625 0.071 64.043907 0.055 65.038315 0.467 67.053947 1.836 74.014877 0.057 75.022552 0.064 77.038261 0.283 78.04612 0.153 79.02095 0.188 79.053925 1.236 80.049149 0.082 81.069618 0.398 84.080505 0.069 89.038338 0.12 91.053917 2.31 93.069595 0.644 95.048843 0.672 95.085213 0.099 100.504486 0.113 102.04612 0.155 103.05394 0.537 104.061714 0.104 105.044273 0.101 105.069618 0.528 107.08522 0.057 108.016266 0.094 108.044121 0.088 108.080246 0.076 112.075394 0.074 115.053963 0.281 117.069679 0.948 118.064888 0.119 118.07753 0.173 119.08532 1.34 120.093216 0.096 121.064568 0.186 121.088455 0.082 121.100922 0.352 126.046104 0.111 127.054352 0.057 128.049728 0.064 128.061783 0.401 129.069595 0.261 130.054596 0.051 130.064865 1.527 130.077316 0.294 131.072678 2.071 131.084854 0.117 132.080414 0.07 133.100967 1.016 133.958817 0.062 134.096191 0.347 134.956207 0.057 136.111954 0.123 137.095978 0.113 139.03093 0.099 139.05394 0.156 141.069778 0.09 142.077454 0.111 143.072739 0.072 143.08522 0.234 144.080582 0.588 144.093353 0.225 145.088425 0.619 145.101135 0.642 146.096222 3.276 146.110321 0.063 147.06752 0.063 147.080322 0.254 148.112015 0.852 149.11998 0.194 149.70842 0.059 149.712418 0.074 149.715073 0.088 149.717819 0.115 149.721451 0.077 150.046295 0.196 150.950394 0.066 151.054169 0.078 152.061829 0.661 153.069717 0.079 154.064911 0.126 154.077255 0.075 154.562088 0.056 155.085266 0.196 156.080536 0.088 156.093063 0.134 157.088165 0.207 157.101242 0.228 158.096207 0.905 159.103989 0.307 160.111969 0.36 161.119995 0.182 162.091293 0.16 162.127609 0.176 163.03093 0.127 163.531189 0.076 167.048737 0.051 167.07254 0.091 167.085815 0.074 168.093384 0.067 169.101135 0.352 170.096039 0.121 170.109421 0.112 171.104233 0.152 172.112106 0.695 173.08371 0.106 173.522949 0.058 173.526016 0.057 174.127563 0.072 178.945831 0.068 179.085892 0.079 181.08902 0.09 181.101166 0.199 182.096191 0.151 183.104065 0.102 183.118439 0.061 184.112122 0.151 185.120178 0.162 186.128036 0.133 187.135239 0.096 187.585754 0.106 188.107178 0.272 190.122711 0.386 192.093216 0.116 194.096542 0.057 195.103867 0.103 196.054611 0.058 196.11171 0.239 196.126602 0.085 196.59079 0.087 197.015747 0.059 197.096481 0.072 197.119629 0.101 198.127823 0.228 206.109314 0.115 207.117386 0.153 209.120178 0.13 210.128113 0.155 212.143921 0.081 214.122849 0.877 224.143784 0.734 228.138641 0.543 228.175385 0.081 238.09967 0.268 238.159592 0.266 239.167007 0.302 256.106964 0.14 256.170074 21.750999 256.21933 0.093 256.233887 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133621 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133621 SCANS=3897 41.038517 0.067 42.033714 1.547 43.041527 0.179 44.049313 100.0 44.051605 4.499 44.053909 1.057 44.056892 0.218 44.059147 0.149 53.038368 0.116 55.017624 0.144 55.054104 0.188 57.033264 0.109 61.010361 0.073 62.018299 0.06 64.043907 0.055 65.038368 0.314 67.053947 1.836 77.038399 0.161 79.02095 0.188 79.053932 1.236 80.049149 0.082 81.069618 0.398 84.080505 0.069 91.053932 2.31 93.069595 0.644 95.048866 0.672 95.085213 0.099 100.504486 0.113 103.054047 0.225 104.061646 0.104 105.044342 0.101 105.069649 0.528 107.08522 0.057 108.016266 0.094 108.044121 0.088 108.080246 0.076 112.075394 0.074 115.05394 0.281 117.069695 0.948 118.065033 0.119 118.07753 0.173 119.08532 1.34 120.093216 0.096 121.064568 0.186 121.088455 0.082 121.100922 0.352 128.061752 0.105 129.069595 0.261 130.064911 0.322 130.07756 0.294 131.072708 2.071 131.084946 0.117 133.100983 1.016 133.958817 0.062 134.096176 0.347 134.956207 0.057 136.111954 0.123 137.095978 0.113 139.03093 0.099 142.077454 0.111 143.08522 0.234 144.080566 0.588 144.093353 0.225 145.088455 0.619 145.101151 0.642 146.096237 3.276 146.110321 0.063 147.06752 0.063 147.080338 0.254 148.112015 0.852 149.11998 0.194 150.950394 0.066 154.077255 0.075 154.562088 0.056 155.085266 0.196 156.093063 0.134 157.088165 0.207 157.101242 0.228 158.096207 0.905 159.103989 0.307 160.111969 0.36 161.119995 0.182 162.091293 0.16 162.127609 0.176 163.03093 0.127 163.531189 0.076 167.048737 0.051 167.085815 0.074 168.093384 0.067 169.101135 0.352 170.096039 0.121 170.109421 0.112 171.104233 0.152 172.112106 0.695 173.08371 0.106 173.522949 0.058 173.526016 0.057 174.127563 0.072 178.945831 0.068 179.085892 0.079 181.101166 0.199 182.096329 0.101 183.104065 0.102 183.118439 0.061 184.112122 0.151 185.120178 0.162 186.128036 0.133 187.135239 0.096 187.585754 0.106 188.107178 0.272 190.122711 0.386 192.093216 0.116 194.096542 0.057 195.103867 0.103 196.054611 0.058 196.111786 0.239 196.126602 0.085 196.59079 0.087 197.015747 0.059 197.096481 0.072 197.119629 0.101 198.127823 0.228 206.109314 0.115 207.117386 0.153 209.120178 0.13 210.128113 0.155 212.143921 0.081 214.122971 0.877 224.143784 0.734 228.138641 0.543 228.175385 0.081 238.09967 0.268 238.159592 0.266 239.167007 0.302 256.106964 0.14 256.170074 21.750999 256.21933 0.093 256.233887 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133622 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133622 SCANS=3898 41.038517 0.072 42.033718 1.654 43.041531 0.191 44.04932 100.0 44.051594 3.977 44.053913 0.915 44.056519 0.211 44.059151 0.076 53.038368 0.123 55.017624 0.154 55.054108 0.201 57.033203 0.116 61.010319 0.078 62.018299 0.065 65.038376 0.335 67.053955 1.962 77.038345 0.172 79.020935 0.162 79.053917 1.321 80.049149 0.087 81.069626 0.36 91.053932 2.47 93.069603 0.543 95.048882 0.718 100.504486 0.121 103.054047 0.241 104.061646 0.111 105.044342 0.108 105.069633 0.564 107.08522 0.06 108.016434 0.068 108.044029 0.094 112.075455 0.079 115.053886 0.301 117.069672 1.013 118.064941 0.127 118.077591 0.131 119.08532 1.432 121.064507 0.105 121.088455 0.087 121.100922 0.355 128.061752 0.112 129.069672 0.279 130.064911 0.344 130.077454 0.314 131.072693 2.214 131.084946 0.125 133.100983 1.086 134.096191 0.327 136.111969 0.093 137.09581 0.095 139.031113 0.106 142.077454 0.119 143.08522 0.25 144.080582 0.629 144.09343 0.241 145.08844 0.662 145.101166 0.514 146.096207 2.888 146.110321 0.067 147.06752 0.068 147.080383 0.118 148.112 0.099 154.077255 0.08 155.085297 0.209 156.093063 0.143 157.088165 0.221 157.101303 0.243 158.096191 0.967 159.104004 0.246 160.111969 0.343 161.119827 0.065 162.091385 0.109 167.085815 0.079 168.093384 0.072 169.100952 0.3 170.096039 0.13 170.109512 0.119 171.10434 0.162 172.112106 0.743 173.08371 0.113 173.526016 0.061 179.085892 0.084 181.101089 0.213 182.096329 0.108 183.104065 0.109 183.119034 0.062 184.112137 0.161 185.120117 0.157 186.128021 0.1 188.107162 0.201 190.12233 0.134 192.093216 0.124 194.096542 0.061 195.104233 0.11 196.111862 0.255 197.119644 0.095 198.127899 0.244 206.109222 0.123 207.117477 0.164 209.120178 0.139 210.127747 0.162 212.143356 0.062 214.122849 0.462 224.143723 0.54 228.138596 0.205 238.159454 0.195 239.167145 0.09 256.1698 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010133623 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133623 SCANS=3899 42.033718 1.043 43.041519 0.137 44.049316 100.0 44.051609 4.499 44.053909 0.952 44.057781 0.176 64.043907 0.055 79.02095 0.188 93.069405 0.057 117.069771 0.162 121.064423 0.097 146.096344 0.202 147.080399 0.192 148.11203 0.852 149.11998 0.194 154.562088 0.056 163.03093 0.127 163.531189 0.076 178.945831 0.068 187.585754 0.106 196.054611 0.058 196.59079 0.087 197.015747 0.059 214.122238 0.057 238.09967 0.268 256.106964 0.14 256.170074 21.750999 256.21933 0.093 256.233887 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133624 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133624 SCANS=3900 42.03371 1.482 43.041534 0.162 44.049309 100.0 44.051609 4.441 44.053909 1.134 44.056507 0.234 44.059147 0.16 55.01762 0.117 55.0541 0.125 57.03339 0.06 61.01041 0.069 65.038345 0.09 67.05394 1.394 77.038528 0.068 79.020966 0.158 79.053963 0.786 81.069611 0.426 84.080505 0.074 91.053932 1.109 93.069611 0.69 95.048813 0.279 95.085213 0.106 105.069679 0.185 108.016151 0.101 108.044235 0.08 108.080246 0.081 112.075325 0.068 115.054146 0.084 117.06971 0.518 118.065155 0.1 118.077484 0.186 119.085327 0.962 120.093216 0.102 121.064682 0.2 121.100922 0.377 129.069397 0.103 130.077881 0.109 131.072739 1.01 133.100983 1.013 133.958817 0.067 134.096161 0.372 134.956207 0.062 136.111938 0.132 137.096115 0.121 139.030701 0.084 143.085205 0.131 144.080521 0.177 144.093231 0.159 145.088486 0.39 145.101151 0.688 146.096252 3.513 147.080276 0.273 148.111969 0.222 150.950394 0.071 155.08519 0.098 157.101166 0.24 158.096222 0.603 159.103973 0.329 160.111954 0.386 161.120056 0.195 162.091232 0.172 162.127609 0.189 167.048737 0.055 169.101273 0.378 170.109329 0.119 171.104019 0.077 172.112122 0.715 173.522949 0.062 174.127563 0.077 181.101334 0.091 183.117889 0.065 184.112076 0.071 185.120239 0.173 186.128036 0.143 187.135239 0.103 188.107178 0.292 190.122833 0.414 195.103302 0.072 196.111618 0.128 196.126602 0.091 197.096481 0.078 197.119614 0.109 198.127716 0.167 206.109436 0.093 207.117264 0.119 210.128479 0.166 212.144318 0.087 214.123077 0.941 224.143829 0.787 228.138657 0.582 228.175385 0.087 238.159698 0.286 239.166977 0.324 256.170044 5.855 END IONS BEGIN IONS TITLE=CCMSLIB00010133625 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133625 SCANS=3901 41.038517 0.072 42.033718 1.654 43.041531 0.191 44.049316 100.0 44.051594 3.977 44.052639 3.102 44.053913 0.915 44.055191 0.524 44.056519 0.211 44.057774 0.115 44.059151 0.076 53.038368 0.123 55.017624 0.154 55.054058 0.201 57.033203 0.116 61.010319 0.078 62.018299 0.065 65.038345 0.335 67.053963 1.962 77.038345 0.172 79.020912 0.162 79.053932 1.321 80.049149 0.087 81.069588 0.36 91.05394 2.47 93.069603 0.543 95.048889 0.718 100.504486 0.121 103.053993 0.241 104.061646 0.111 105.044342 0.108 105.069626 0.564 107.08522 0.06 108.016434 0.068 108.044029 0.094 112.075455 0.079 115.053886 0.301 117.069672 1.013 118.064941 0.127 118.077591 0.131 119.085304 1.432 121.064507 0.105 121.088455 0.087 121.100868 0.355 128.061752 0.112 129.069672 0.279 130.064911 0.344 130.077454 0.314 131.072708 2.214 131.084946 0.125 133.100983 1.086 134.096176 0.327 136.111969 0.093 137.09581 0.095 142.077454 0.119 143.08522 0.25 144.080566 0.629 144.09343 0.241 145.088394 0.662 145.101151 0.514 146.096222 2.888 146.110321 0.067 147.06752 0.068 147.080383 0.118 148.112 0.099 154.077255 0.08 155.085297 0.209 156.093063 0.143 157.088165 0.221 157.101303 0.243 158.096268 0.967 159.104004 0.246 160.112 0.343 161.119827 0.065 162.091385 0.109 167.085815 0.079 168.093384 0.072 169.101028 0.3 170.096039 0.13 170.109512 0.119 171.10434 0.162 172.112106 0.743 173.08371 0.113 179.085892 0.084 181.101089 0.213 182.096329 0.108 183.104065 0.109 183.119034 0.062 184.112137 0.161 185.120117 0.157 186.128021 0.1 188.107162 0.201 190.12233 0.134 192.093216 0.124 194.096542 0.061 195.104233 0.11 196.111862 0.255 197.119644 0.095 198.127777 0.244 206.109222 0.123 207.117477 0.164 209.120178 0.139 210.127747 0.162 212.143356 0.062 214.122849 0.462 224.143799 0.54 228.138596 0.205 238.159454 0.195 239.167145 0.09 256.16983 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010133626 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133626 SCANS=3902 42.033718 1.043 43.041519 0.137 44.049316 100.0 44.051613 4.499 44.052616 3.14 44.053909 0.952 44.055214 0.613 44.056545 0.138 44.057781 0.176 64.043907 0.055 79.02095 0.188 93.069405 0.057 117.069771 0.162 121.064423 0.097 146.096344 0.202 147.080399 0.192 148.11203 0.852 149.11998 0.194 154.562088 0.056 163.03093 0.127 163.531189 0.076 178.945984 0.054 187.585754 0.106 196.054611 0.058 196.59079 0.087 197.015747 0.059 214.122238 0.057 238.099869 0.091 256.106964 0.14 256.170197 21.750999 256.21933 0.093 256.233887 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010133627 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133627 SCANS=3903 42.03371 1.482 43.041534 0.162 44.049309 100.0 44.051613 4.441 44.052601 3.031 44.053909 1.134 44.055225 0.431 44.056507 0.234 44.059147 0.16 55.01762 0.117 55.0541 0.125 57.03339 0.06 61.01041 0.069 65.038345 0.09 67.053963 1.394 77.038528 0.068 79.020966 0.158 79.053963 0.786 81.069588 0.426 84.080505 0.074 91.053955 1.109 93.069611 0.69 95.048813 0.279 95.085213 0.106 105.069679 0.185 108.016151 0.101 108.044235 0.08 108.080246 0.081 112.075325 0.068 115.054146 0.084 117.06971 0.518 118.065155 0.1 118.077484 0.186 119.085365 0.962 120.093216 0.102 121.064682 0.2 121.100945 0.377 129.069397 0.103 130.077881 0.109 131.072784 1.01 133.101028 1.013 134.096222 0.372 134.956207 0.062 136.111938 0.132 137.096115 0.121 143.085205 0.131 144.080521 0.177 144.093338 0.159 145.088531 0.39 145.101212 0.688 146.096298 3.513 147.080276 0.273 148.111969 0.222 155.08519 0.098 157.101166 0.24 158.096237 0.603 159.104095 0.329 160.112045 0.386 161.120056 0.195 162.091232 0.172 162.127609 0.189 169.101273 0.378 170.109329 0.119 171.104019 0.077 172.112213 0.715 174.127563 0.077 181.101334 0.091 183.117889 0.065 184.112076 0.071 185.120239 0.173 186.128036 0.143 187.135239 0.103 188.107178 0.292 190.122818 0.414 195.103302 0.072 196.111618 0.128 196.126602 0.091 197.096481 0.078 197.119614 0.109 198.127716 0.167 206.109436 0.093 207.117264 0.119 210.128479 0.166 212.144318 0.087 214.123108 0.941 224.143906 0.787 228.138794 0.582 228.175385 0.087 238.159698 0.286 239.167053 0.324 256.170166 5.855 END IONS BEGIN IONS TITLE=CCMSLIB00010133628 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133628 SCANS=3904 42.009941 1.692 42.012222 2.196 44.0494 0.665 45.033421 5.055 54.033657 0.482 54.34787 0.773 54.351215 1.34 65.038345 0.446 68.04921 0.551 69.044464 2.171 72.044128 0.729 75.022652 1.31 80.049339 0.603 81.044502 1.572 92.049217 0.684 94.039696 0.442 95.060143 1.427 105.044594 0.446 107.060165 0.321 112.05545 3.522 113.039444 0.736 113.070763 0.74 125.070862 0.36 138.066086 0.429 149.707474 0.598 149.709915 0.913 149.713135 1.199 149.716415 1.212 149.720612 1.054 149.722977 0.556 162.001083 0.539 173.518616 0.497 173.522339 0.604 173.524612 0.556 173.527191 0.595 173.530731 0.392 175.008926 1.026 190.065125 0.56 212.016739 1.015 213.047409 0.325 216.067551 0.358 217.076462 1.327 222.066711 1.079 223.044693 0.602 224.041 0.948 227.026993 0.32 229.075684 0.393 230.072067 0.433 231.054993 0.44 234.037216 0.811 235.032043 0.325 239.027451 6.218 240.035431 0.469 245.071106 9.85 246.037582 1.077 246.066422 4.933 247.044632 3.313 248.040787 1.65 249.012741 0.346 250.020035 1.776 251.027695 0.44 256.075134 0.417 259.033539 0.424 259.074402 0.563 260.040619 0.63 261.048157 2.157 262.037781 0.86 263.004242 0.331 263.027527 14.289 264.034607 0.39 264.06012 0.522 265.038239 0.827 266.038605 3.066 267.021393 0.469 267.047546 0.502 271.05957 0.313 271.08728 0.424 272.08197 1.788 273.037994 0.524 273.078644 4.143 274.050385 0.899 274.086823 0.525 275.027924 1.892 275.056458 0.305 276.033905 0.496 277.043121 0.995 279.047455 1.764 280.054169 5.726 280.088074 0.352 281.08667 0.708 283.074524 0.327 284.069855 2.21 285.077667 0.642 286.085785 0.405 287.028381 0.597 288.035736 6.757 289.04306 11.326 290.03894 8.011 291.046509 1.098 291.070038 1.411 292.054443 5.861 297.078308 0.358 298.085907 0.437 299.09375 0.34 301.034027 0.662 302.039093 2.182 303.048248 0.393 304.054352 1.706 305.056366 1.076 306.06778 3.877 307.065002 4.724 308.049957 0.379 308.096436 3.341 310.085419 0.305 314.049622 0.554 315.039856 0.883 316.049286 2.474 316.052338 0.528 317.049347 13.124 317.09729 0.605 318.068298 0.488 319.064972 0.78 320.096558 0.793 328.040863 0.411 329.049652 5.664 330.056091 0.381 331.065033 0.391 332.060669 1.897 333.078003 0.976 334.028473 0.336 334.075745 16.625999 335.096283 1.274 336.078918 0.338 343.064606 1.598 346.075989 11.601 346.125641 0.319 352.122467 20.304001 360.091125 2.153 361.075226 3.269 377.98819 0.714 378.058441 1.113 378.102051 100.0 378.213531 0.448 488.983582 0.379 489.149384 52.053001 END IONS BEGIN IONS TITLE=CCMSLIB00010133629 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133629 SCANS=3905 42.009953 1.692 42.012234 2.196 45.033382 0.63 54.34787 0.773 54.351215 1.34 69.044373 0.538 72.044121 0.729 95.060097 0.606 112.055389 1.257 113.070808 0.74 149.712845 0.47 173.522537 0.604 173.526459 0.582 173.531082 0.378 213.047409 0.325 239.027206 1.793 245.070709 0.423 246.065826 0.523 247.044968 0.334 263.026398 0.911 264.06012 0.522 266.037933 1.076 272.08197 0.365 280.053436 2.572 280.088074 0.352 281.08667 0.708 284.069977 0.548 288.033478 0.328 289.043243 1.634 290.038361 2.36 291.070038 1.411 292.053864 1.172 304.053619 0.632 306.067596 2.011 307.064697 4.724 308.096436 3.341 316.050079 1.104 317.048798 5.115 317.097229 0.453 320.096558 0.793 329.049377 0.621 331.065155 0.391 332.060913 0.486 333.077332 0.844 334.028473 0.336 334.075531 16.625999 335.096283 1.274 336.078918 0.338 343.064117 1.422 346.075409 3.643 352.122559 16.316999 360.090912 2.153 361.075104 3.269 377.987976 0.714 378.058624 1.113 378.101959 100.0 378.213531 0.448 488.983582 0.379 489.149384 52.053001 END IONS BEGIN IONS TITLE=CCMSLIB00010133630 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133630 SCANS=3906 42.00996 1.704 42.012249 2.106 45.033382 1.006 69.044373 0.859 72.044121 1.164 95.060097 0.967 112.055267 1.863 113.070808 1.182 173.522537 0.964 213.047409 0.519 239.027206 2.862 245.070709 0.675 246.065826 0.835 247.044968 0.534 263.026398 1.455 264.06012 0.833 266.037933 1.718 272.08197 0.583 280.053436 4.106 280.088074 0.562 281.08667 1.13 284.069977 0.874 288.033478 0.524 289.043243 2.608 290.038361 3.767 291.070038 2.253 292.053864 1.871 304.053619 1.009 306.067596 3.211 307.064697 7.542 308.096252 5.333 316.050079 1.763 317.048798 8.166 317.097229 0.723 320.096558 1.266 329.049377 0.992 331.065155 0.624 332.060913 0.776 333.077332 1.348 334.028473 0.537 334.07547 26.542 335.096283 2.033 336.078918 0.539 343.064117 2.27 346.075409 5.815 352.122162 17.360001 360.090912 3.437 361.075104 5.219 378.101501 100.0 378.213531 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010133631 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133631 SCANS=3907 54.34787 1.486 54.351215 2.574 149.712845 0.902 173.531082 0.726 352.122589 1.174 378.101288 9.751 488.983582 0.728 489.149353 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133632 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133632 SCANS=3908 42.009949 1.692 42.012226 2.196 112.055504 1.257 173.526459 0.582 307.064636 0.443 308.097504 0.52 334.076111 2.008 352.122833 16.316999 377.987976 0.714 378.058624 1.113 378.102295 100.0 489.150421 1.875 END IONS BEGIN IONS TITLE=CCMSLIB00010133638 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133638 SCANS=3914 42.033958 0.763 44.0495 26.049999 58.065083 0.218 71.526642 0.205 91.054237 0.778 105.069801 0.255 107.049141 0.399 115.054176 0.754 117.070007 0.319 125.015274 0.337 128.061996 0.423 129.069611 0.218 130.06514 0.333 131.072922 0.583 132.080978 0.633 133.08876 0.594 139.054169 0.546 141.010254 0.569 144.080811 1.086 145.088928 0.551 146.096451 0.21 149.01532 0.387 149.705765 0.133 149.711395 0.196 149.713959 0.247 149.716034 0.412 149.719757 0.194 149.722092 0.19 149.728287 0.14 150.046326 0.362 151.054092 0.093 152.06192 1.257 158.096634 0.187 162.02301 0.197 162.046265 0.079 163.054092 0.675 164.061951 1.223 165.069839 8.664 166.043671 0.199 166.077682 7.943 167.049835 0.47 168.056915 0.295 169.064835 0.136 173.512405 0.162 173.522491 0.198 173.524689 0.237 173.530273 0.277 174.046432 0.098 176.062057 0.499 178.041916 0.341 179.049042 0.167 180.056946 0.867 181.064865 0.366 183.080566 0.443 187.054153 0.132 188.061996 0.201 189.069778 1.652 190.07756 0.372 191.085602 0.821 192.093445 0.823 193.064743 0.278 194.072632 4.009 195.081161 0.245 199.030655 0.094 200.061951 0.356 201.046478 2.539 201.069687 0.219 202.077759 0.584 203.08551 0.11 205.064819 0.901 215.025909 4.841 218.072708 1.866 219.067795 0.108 219.080566 1.807 220.075775 0.169 220.088379 1.541 221.095947 0.336 228.033554 0.378 229.041519 7.62 234.091675 0.516 236.107178 0.943 239.025757 0.357 241.041473 0.449 255.057037 0.259 256.052521 0.757 270.067932 0.221 286.023804 0.669 286.041473 0.44 286.099274 100.0 286.174072 0.697 286.194244 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010133639 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133639 SCANS=3915 42.033958 0.763 44.0495 26.049999 58.065083 0.218 71.526642 0.205 91.054237 0.778 105.069801 0.255 107.049141 0.399 115.054222 0.754 117.070007 0.319 125.015274 0.337 128.061996 0.423 129.069611 0.218 130.06514 0.333 131.072922 0.583 132.080978 0.633 133.08876 0.594 141.010254 0.569 144.080811 1.086 145.088928 0.551 146.096451 0.21 149.01532 0.387 158.096634 0.187 162.02301 0.197 165.070053 3.624 166.043671 0.199 166.07782 7.943 167.049942 0.47 173.512405 0.162 173.523575 0.187 173.530273 0.277 178.041916 0.341 181.064865 0.366 183.080658 0.443 191.085815 0.821 192.093445 0.823 194.072861 4.009 195.081161 0.245 201.046661 1.719 202.077957 0.584 205.064896 0.901 215.026062 4.841 218.073334 0.366 219.080719 1.807 220.088562 1.375 228.033524 0.2 229.041641 4.218 234.091858 0.516 236.107178 0.943 241.041473 0.449 255.057037 0.259 256.052521 0.757 270.067932 0.221 286.023804 0.669 286.041473 0.44 286.099274 100.0 286.174072 0.697 286.194244 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010133640 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133640 SCANS=3916 42.033958 2.93 44.049549 100.0 58.065083 0.836 91.054237 2.987 105.069801 0.98 107.049141 1.531 115.054222 2.893 117.070007 1.223 125.015274 1.293 128.061996 1.624 129.069611 0.838 130.06514 1.279 131.072922 2.238 132.080978 2.429 133.08876 2.28 141.010254 2.186 144.080811 4.171 145.088928 2.114 146.096451 0.804 149.01532 1.484 158.096634 0.718 162.02301 0.757 165.070053 13.912 166.043671 0.765 166.077866 30.493 167.049942 1.805 173.530884 0.884 178.041916 1.308 181.064865 1.405 183.080658 1.701 191.085815 3.152 192.093445 3.16 194.07283 15.389 195.081161 0.941 201.046646 6.598 202.077957 2.242 205.064896 3.458 215.026077 18.582001 218.073334 1.404 219.080643 6.936 220.088593 5.278 228.033524 0.768 229.041809 16.191 234.091858 1.981 236.107178 3.622 241.041473 1.722 255.057098 0.993 256.052521 2.907 270.067932 0.85 286.098969 0.962 END IONS BEGIN IONS TITLE=CCMSLIB00010133641 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133641 SCANS=3917 44.049255 0.627 71.526642 0.205 173.523575 0.187 229.041092 0.571 286.023804 0.669 286.041473 0.44 286.099274 100.0 286.174133 0.697 286.194244 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010133642 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133642 SCANS=3918 44.049232 3.56 173.512405 0.319 173.52977 0.545 229.041351 1.893 286.099274 100.0 286.17392 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010133643 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133643 SCANS=3919 44.049328 100.0 166.077118 12.699 194.073273 6.621 201.046692 17.334999 215.025833 14.404 219.081299 5.973 220.088409 8.791 229.041489 28.542 255.056961 5.354 286.099426 33.237999 END IONS BEGIN IONS TITLE=CCMSLIB00010133644 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133644 SCANS=3920 42.033958 2.93 44.049576 100.0 58.065083 0.836 91.054237 2.987 105.069801 0.98 107.049141 1.531 115.054222 2.893 117.070007 1.223 125.015274 1.293 128.061996 1.624 129.069611 0.838 130.06514 1.279 131.072922 2.238 132.080978 2.429 133.08876 2.28 141.010254 2.186 144.080917 4.171 145.088928 2.114 146.096451 0.804 149.01532 1.484 158.096634 0.718 162.02301 0.757 165.070068 13.912 166.043671 0.765 166.077911 30.493 167.049942 1.805 173.530884 0.884 178.041916 1.308 181.064865 1.405 183.080658 1.701 191.085815 3.152 192.093445 3.16 194.072876 15.389 195.081161 0.941 201.046738 6.598 202.077957 2.242 205.064896 3.458 215.026108 18.582001 218.073334 1.404 219.080643 6.936 220.088593 5.278 228.033524 0.768 229.041855 16.191 234.091858 1.981 236.107178 3.622 241.041473 1.722 255.057098 0.993 256.052521 2.907 270.067932 0.85 286.098969 0.962 END IONS BEGIN IONS TITLE=CCMSLIB00010133645 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133645 SCANS=3921 44.049232 3.56 229.041214 1.893 286.099243 100.0 286.17392 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010133646 PEPMASS=384.213 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=MCE-DRUG NAME=CA-074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1 INCHIAUX=ZEZGJKSEBRELAS-PEDHHIEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133646 SCANS=3922 41.038582 0.847 42.03384 0.093 43.017841 0.094 43.041653 0.074 43.054234 1.439 44.049438 0.232 53.03857 0.203 58.064907 0.122 60.080536 0.668 61.028286 0.087 68.049377 1.375 68.997025 0.046 69.069626 1.712 70.028465 0.399 70.057159 0.054 70.059265 0.061 70.064957 100.0 70.067894 1.115 70.071236 0.411 70.073723 0.209 71.012512 1.012 84.08049 0.385 86.059853 0.684 86.096176 4.806 88.038986 0.44 95.085381 0.096 98.060097 0.047 112.075432 0.173 113.095863 0.083 116.059883 0.112 116.070396 40.308998 116.072762 0.458 116.075356 0.332 116.07859 0.563 116.08503 0.467 116.089439 0.342 116.095276 0.146 126.090912 0.109 128.070496 0.131 128.106857 0.159 130.086029 1.445 138.091278 0.1 146.080994 0.614 149.700745 0.064 149.705704 0.115 149.71051 0.158 149.712799 0.042 149.715744 0.232 149.71843 0.068 149.720825 0.206 149.725876 0.119 149.730789 0.085 149.735229 0.047 154.086044 0.181 156.065277 0.2 156.101669 1.04 173.520096 0.129 173.522583 0.142 173.526733 0.079 173.531342 0.089 174.075928 0.686 184.097183 0.097 198.148972 0.348 213.159561 0.137 239.139435 0.195 241.154785 1.841 253.154831 0.154 259.165344 1.434 269.149841 0.364 281.149994 0.401 287.160492 0.521 384.213379 0.68 END IONS BEGIN IONS TITLE=CCMSLIB00010133647 PEPMASS=384.213 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=MCE-DRUG NAME=CA-074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1 INCHIAUX=ZEZGJKSEBRELAS-PEDHHIEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133647 SCANS=3923 41.038464 0.715 43.017811 0.234 43.0541 0.758 44.04932 0.574 58.064838 0.304 60.080475 1.657 69.06955 4.247 70.028404 0.989 70.064789 55.158001 70.06916 1.437 70.071541 1.019 70.073723 0.519 71.012405 2.511 84.080429 0.955 86.059563 0.293 86.096054 11.923 88.038925 1.092 95.085381 0.239 112.075394 0.429 113.095863 0.207 116.059883 0.278 116.070267 100.0 116.078659 1.396 116.08503 1.159 116.089439 0.849 116.095276 0.363 126.090767 0.269 128.07048 0.324 128.106857 0.394 130.085999 3.584 146.080902 0.305 154.085953 0.359 156.065277 0.224 156.101669 2.581 173.520096 0.319 173.531342 0.221 174.075775 0.857 184.097183 0.24 198.148972 0.864 213.159561 0.34 239.139435 0.483 241.1548 4.566 253.154831 0.383 259.165375 3.558 269.149841 0.902 281.149994 0.995 287.160492 1.292 384.213379 1.687 END IONS BEGIN IONS TITLE=CCMSLIB00010133648 PEPMASS=384.213 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=MCE-DRUG NAME=CA-074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1 INCHIAUX=ZEZGJKSEBRELAS-PEDHHIEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133648 SCANS=3924 41.038464 1.295 43.017811 0.423 43.0541 1.375 44.04932 1.041 58.064838 0.551 60.080475 3.004 69.06955 7.7 70.028404 1.794 70.064781 100.0 70.06916 2.605 70.071541 1.847 70.073723 0.941 71.012405 4.553 84.080429 1.731 86.059563 0.532 86.096046 21.615999 88.038925 1.979 95.085381 0.434 112.075394 0.777 116.070274 44.166 116.078682 0.616 126.090767 0.488 128.07048 0.587 128.106857 0.715 130.085968 6.498 146.080765 0.553 156.065277 0.405 156.101471 0.428 173.520096 0.579 END IONS BEGIN IONS TITLE=CCMSLIB00010133649 PEPMASS=384.213 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=MCE-DRUG NAME=CA-074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1 INCHIAUX=ZEZGJKSEBRELAS-PEDHHIEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133649 SCANS=3925 70.064819 8.367 86.096069 1.866 116.059837 0.252 116.070251 100.0 116.078682 1.407 116.085007 1.196 116.089607 0.876 130.086121 0.617 156.101685 1.144 174.07576 0.389 198.148926 0.508 239.139297 0.498 241.15477 3.423 259.165375 3.673 269.149994 0.932 281.149811 0.745 287.160431 1.334 384.213226 1.742 END IONS BEGIN IONS TITLE=CCMSLIB00010133650 PEPMASS=384.213 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=MCE-DRUG NAME=CA-074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1 INCHIAUX=ZEZGJKSEBRELAS-PEDHHIEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133650 SCANS=3926 70.064827 10.466 86.096077 3.84 113.095863 0.207 116.059929 0.278 116.070274 100.0 116.078636 1.396 116.085045 1.125 116.089272 0.817 116.095276 0.363 130.085999 1.768 146.0811 0.212 154.085953 0.359 156.101685 2.581 173.531342 0.221 174.07579 0.857 184.097183 0.24 198.148987 0.864 213.159561 0.34 239.139664 0.289 241.154816 4.566 253.154831 0.383 259.165375 2.966 269.149658 0.689 281.150116 0.995 287.160645 0.433 384.213837 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010133651 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133651 SCANS=3927 41.038734 0.329 43.018513 0.494 43.054523 0.333 44.049545 0.775 50.912922 1.828 50.916016 1.553 53.002266 0.411 56.049477 0.762 68.049454 6.472 69.044533 0.393 70.065071 2.761 71.060204 0.599 72.071388 0.565 72.080681 100.0 72.084198 2.123 72.087982 0.503 72.090179 0.692 83.060318 0.569 84.068199 1.628 85.07592 0.399 125.015282 21.481001 133.076309 0.694 134.071106 0.778 137.01532 2.812 146.071106 0.474 147.079407 0.333 147.091797 0.596 148.087006 3.51 149.094803 2.636 149.107208 0.362 149.694077 0.22 149.697678 0.261 149.701355 0.375 149.704666 0.563 149.709396 0.811 149.712997 1.077 149.716522 1.725 149.718582 1.434 149.721298 0.821 149.724838 0.656 149.72879 0.466 149.732422 0.242 149.736206 0.228 149.73996 0.222 149.743652 0.236 150.102707 13.368 151.030579 0.335 152.002686 0.562 153.0103 0.492 159.079041 1.346 160.087036 1.136 161.09491 2.026 162.102585 2.616 165.010559 0.402 165.102478 4.733 166.098175 0.362 172.075577 0.334 172.08754 1.372 173.094193 0.342 173.5177 0.584 173.521072 0.529 173.524261 0.888 173.526535 0.458 174.102829 59.337002 176.11853 10.408 188.118362 1.533 189.113464 2.297 190.097458 0.614 190.134201 0.512 191.118164 1.837 192.113281 12.764 192.133072 0.488 196.052444 2.836 200.118469 5.577 201.113297 0.548 215.129089 1.354 216.137146 3.716 217.145096 65.022003 218.128906 1.667 219.123962 0.723 222.068298 3.675 233.139816 1.043 235.155579 30.738001 261.132111 0.452 369.147308 3.287 387.157867 26.91 399.158173 0.792 458.230713 80.591003 458.381775 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010133652 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133652 SCANS=3928 41.038734 0.329 43.018513 0.494 43.054523 0.333 44.049545 0.775 50.912922 1.828 50.916016 1.553 53.002266 0.411 56.049477 0.762 68.049454 6.472 69.044533 0.393 70.065079 2.761 71.060204 0.599 72.071388 0.565 72.080681 100.0 72.084198 2.123 72.087982 0.503 72.090179 0.692 83.060318 0.569 84.068199 1.628 85.07592 0.399 125.015297 21.481001 133.076309 0.694 134.071106 0.778 137.01532 2.812 146.071106 0.474 147.079407 0.333 147.09201 0.596 148.087021 3.51 149.094803 2.636 149.107208 0.362 150.102707 13.368 151.030579 0.335 152.002686 0.562 153.0103 0.492 159.079117 1.346 160.087112 1.136 161.09491 2.026 162.102585 2.616 165.010559 0.402 165.102478 4.733 166.098175 0.362 172.08754 1.372 173.094193 0.342 173.5177 0.584 173.519882 0.529 173.525116 0.848 174.102844 59.337002 176.11853 10.408 188.118362 1.533 189.113464 2.297 190.097458 0.614 190.134201 0.512 191.118164 1.837 192.113281 12.764 192.133072 0.488 196.052444 2.836 200.118469 5.577 201.113297 0.548 215.129089 1.354 216.137146 3.716 217.145126 65.022003 218.128906 1.667 219.123962 0.723 222.068375 3.675 233.139816 1.043 235.155579 30.738001 261.132111 0.452 369.147369 3.287 387.157867 26.91 399.158173 0.792 458.230713 80.591003 458.381775 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010133653 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133653 SCANS=3929 41.038734 0.329 43.054523 0.333 44.049545 0.775 53.002266 0.411 56.049477 0.762 68.049454 6.472 69.044533 0.393 70.065079 2.761 71.060204 0.599 72.071388 0.565 72.080711 100.0 72.084198 2.123 72.087982 0.503 72.090179 0.692 83.060318 0.569 84.068199 1.628 85.07592 0.399 125.015297 21.481001 133.076309 0.694 134.071106 0.778 137.01532 2.812 146.071106 0.474 147.079407 0.333 147.09201 0.596 148.087021 3.51 149.094803 2.636 149.107208 0.362 150.102707 13.368 151.030579 0.335 152.002686 0.562 153.0103 0.492 159.079117 1.346 160.087112 1.136 161.09491 2.026 162.102585 2.616 165.010559 0.402 165.102478 4.733 166.098175 0.362 172.08754 1.372 173.094193 0.342 173.5177 0.584 174.102844 59.337002 176.11853 10.408 188.118362 1.533 189.113464 2.297 190.097458 0.614 190.134201 0.512 191.118164 1.837 192.113281 12.764 192.133072 0.488 196.052444 2.836 200.118469 5.577 201.113297 0.548 215.129089 1.354 216.137146 3.716 217.145126 65.022003 218.128906 1.667 219.123962 0.723 222.068375 3.675 233.139816 1.043 235.155609 30.738001 261.132111 0.452 369.1474 1.961 387.15863 1.553 END IONS BEGIN IONS TITLE=CCMSLIB00010133654 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133654 SCANS=3930 50.912937 2.268 50.916039 1.927 72.08062 4.266 173.525116 1.052 235.155365 1.151 369.148224 0.973 387.157623 11.505 458.230591 100.0 458.381775 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010133655 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133655 SCANS=3931 43.018513 0.825 50.912899 2.018 50.915981 1.825 72.080513 25.546 173.519882 0.884 217.14444 0.834 235.155396 5.787 369.147156 5.495 387.157898 44.993 399.158173 1.324 458.230896 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133656 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133656 SCANS=3932 43.01786 0.787 44.049461 10.119 45.006569 0.972 45.008793 1.139 45.033478 1.273 53.038528 2.046 55.054153 45.452999 59.049023 5.264 60.904995 1.022 60.909054 1.29 82.064934 11.066 83.048927 8.343 86.059776 54.109001 86.065414 0.938 86.068848 0.673 93.04451 1.72 107.060356 0.252 119.060158 0.815 126.09111 100.0 126.095398 0.81 126.099457 1.453 126.107758 0.82 126.1129 0.865 134.071213 1.795 136.086426 0.495 144.055649 0.658 144.101685 15.783 147.066544 1.92 149.701645 0.335 149.704437 0.369 149.71492 2.038 149.717758 1.684 149.719986 0.267 149.723465 0.241 149.726624 0.444 161.082092 5.635 162.066193 4.84 173.515778 0.634 173.519043 0.946 173.521606 0.517 173.524124 1.172 173.526337 0.674 173.529587 0.907 173.533066 0.752 208.074493 1.892 209.082275 1.108 243.043503 26.166 244.051254 8.56 255.043457 0.632 257.058868 1.118 258.066132 0.843 269.058899 1.554 270.066528 0.249 271.075012 0.502 312.065063 0.498 365.05957 1.004 369.09613 0.556 405.028046 1.097 405.072784 58.965 418.081238 0.716 431.088501 3.303 448.115509 3.746 474.093903 9.855 530.156494 2.655 548.166504 60.525002 END IONS BEGIN IONS TITLE=CCMSLIB00010133657 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133657 SCANS=3933 43.01786 0.787 44.049442 10.119 45.006569 0.972 45.009094 1.139 45.033443 0.59 55.054131 11.808 59.048946 3.014 60.904995 1.022 60.909054 1.29 82.064888 11.066 83.048874 8.343 86.059769 54.109001 86.065414 0.938 86.068848 0.673 93.04451 1.72 119.060158 0.815 126.091072 100.0 126.099731 1.453 126.107758 0.82 126.1129 0.865 134.071228 1.795 136.086426 0.495 144.055786 0.658 144.101669 15.783 147.066544 1.92 161.082092 5.635 162.066193 4.84 173.515778 0.634 173.519043 0.946 173.529587 0.907 173.533066 0.752 208.074493 1.892 209.082275 1.108 243.043503 26.166 244.051254 8.56 255.043549 0.632 257.058868 1.118 258.066132 0.843 269.05899 1.554 271.075012 0.502 312.065063 0.498 365.05957 1.004 369.09613 0.556 405.028046 1.097 405.073151 58.965 418.081238 0.716 431.088684 3.303 448.115601 3.746 474.094299 9.855 530.156494 2.655 548.166504 60.525002 END IONS BEGIN IONS TITLE=CCMSLIB00010133658 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133658 SCANS=3934 43.01786 0.902 44.049461 11.589 45.009056 0.58 45.033443 0.675 55.054138 13.524 59.048981 3.452 82.064911 12.674 83.048935 9.556 86.059837 61.972 86.065254 1.074 93.04451 1.97 119.060158 0.933 126.091133 100.0 126.099319 1.664 134.071228 2.056 136.086426 0.567 144.055786 0.753 144.101868 3.07 147.066544 2.199 161.082108 6.454 162.066223 5.544 173.519043 1.084 173.529678 0.585 208.074493 2.167 209.082275 1.269 243.043503 29.969 244.051254 9.804 255.043549 0.723 257.058868 1.28 258.066132 0.965 269.05899 1.78 271.075012 0.575 312.065063 0.571 365.05957 1.15 369.09613 0.637 405.072906 29.117001 418.081238 0.82 431.088806 3.783 474.094299 2.754 END IONS BEGIN IONS TITLE=CCMSLIB00010133659 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133659 SCANS=3935 60.904995 1.688 60.909054 2.131 126.090607 1.837 144.101334 4.472 173.515579 0.868 173.532379 1.242 405.072327 6.082 530.154846 2.146 548.166504 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133660 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133660 SCANS=3936 44.049374 2.894 45.006569 0.972 45.009109 1.139 55.054096 2.873 59.048851 1.153 82.064819 3.663 83.048798 6.978 86.059692 46.355999 86.065598 0.797 86.068848 0.673 126.091026 100.0 126.100182 1.311 126.107758 0.82 126.1129 0.865 144.101685 15.783 161.082077 3.354 162.066055 1.424 173.515945 0.634 173.529541 0.907 173.534088 0.499 243.043716 1.46 244.0513 1.84 405.028046 1.097 405.073303 58.965 431.088562 3.208 448.115601 3.746 474.094299 9.855 530.157288 2.655 548.16864 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010133661 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133661 SCANS=3937 43.01786 0.902 44.049461 11.589 45.009056 0.58 45.033443 0.675 55.054146 13.524 59.048981 3.452 82.064919 12.674 83.048958 9.556 86.059853 61.972 86.065254 1.074 93.04451 1.97 119.060158 0.933 126.091156 100.0 126.099319 1.664 134.071228 2.056 136.086426 0.567 144.055786 0.753 144.101974 3.07 147.066544 2.199 161.082108 6.454 162.066223 5.544 173.529678 0.585 208.074493 2.167 209.082275 1.269 243.043549 29.969 244.051376 9.804 255.043549 0.723 257.058868 1.28 258.066132 0.965 269.05899 1.78 271.075012 0.575 312.065063 0.571 365.05957 1.15 369.09613 0.637 405.072998 29.117001 418.081238 0.82 431.088806 3.783 474.094299 2.754 END IONS BEGIN IONS TITLE=CCMSLIB00010133662 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133662 SCANS=3938 60.904995 1.688 60.909054 2.131 126.090607 1.837 144.101334 4.472 173.532379 1.242 405.072327 6.082 530.154846 2.146 548.166443 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133663 PEPMASS=548.167 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=MCE-DRUG NAME=TAK-285 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133663 SCANS=3939 44.049374 2.894 45.006569 0.972 45.009109 1.139 55.054096 2.873 59.048851 1.153 82.064819 3.663 83.04882 6.978 86.059692 46.355999 86.065598 0.797 86.068848 0.673 126.091026 100.0 126.100182 1.311 126.107758 0.82 126.1129 0.865 144.1017 15.783 161.082077 3.354 162.066055 1.424 173.515945 0.634 173.534088 0.499 243.043716 1.46 244.0513 1.84 405.028046 1.097 405.073303 58.965 431.088562 3.208 448.115601 3.746 474.094299 9.855 530.157288 2.655 548.16864 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010133664 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133664 SCANS=3940 44.979347 0.202 46.019001 0.211 51.022884 0.376 54.033794 0.287 63.022823 0.552 65.038483 2.453 77.038406 0.369 78.033699 0.268 79.0177 0.549 87.02282 0.345 89.038452 1.353 91.054108 7.8 92.049347 0.609 94.065063 0.578 95.048996 0.833 102.046219 0.214 103.054108 0.897 106.064964 2.047 107.0728 10.967 110.059914 2.476 113.03846 0.771 114.046379 0.283 115.054123 22.716 115.056198 0.274 116.049362 1.113 116.061958 0.516 116.070374 0.947 117.057259 0.693 117.069778 0.198 124.075508 0.909 126.046272 0.293 127.0541 1.658 128.049347 0.391 128.06189 21.333 128.064301 0.267 129.044556 0.244 129.069733 14.097 130.064972 0.818 131.048965 0.266 136.021561 0.216 138.037079 5.564 139.054138 2.462 140.049347 2.051 140.052505 0.681 141.057205 1.745 141.069778 3.042 142.065018 0.259 143.072693 0.197 145.064682 4.42 146.059906 0.261 149.704422 0.223 149.710373 0.487 149.711792 0.278 149.715012 1.711 149.718002 1.159 149.719849 0.487 149.722 0.45 149.725281 0.212 149.72847 0.201 154.064957 3.379 155.060211 2.689 155.072754 1.422 156.04422 1.328 156.080597 13.052 157.064606 1.027 166.065079 1.443 167.072784 0.648 168.080887 0.32 169.052139 2.103 169.088821 0.445 173.518784 0.879 173.522644 1.128 173.525467 1.06 173.526459 0.661 182.059921 0.541 183.067856 2.524 184.065948 0.691 184.075623 100.0 184.08432 0.747 184.088013 0.232 184.107559 0.777 184.112839 0.9 185.083389 1.399 197.083008 0.449 212.106995 78.960999 212.153854 0.514 213.114639 2.112 217.076309 0.283 218.063919 0.479 218.084091 0.265 219.091751 0.383 222.115143 0.401 233.107178 0.623 249.102173 1.723 250.110077 1.495 251.118332 0.973 264.068909 0.611 266.086823 0.304 282.081757 0.744 283.090057 3.018 293.165161 0.509 337.155365 0.536 355.143402 1.109 356.150848 0.648 369.12851 0.523 370.134979 3.428 389.133209 2.489 399.207062 1.324 458.166687 0.463 476.176849 2.671 494.191406 1.506 582.243225 5.756 638.305664 6.642 END IONS BEGIN IONS TITLE=CCMSLIB00010133665 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133665 SCANS=3941 106.064972 2.385 107.0728 12.779 110.060013 0.52 115.054077 0.518 116.070374 1.104 124.075508 1.059 128.062103 0.551 129.069702 0.875 138.037018 5.013 140.052505 0.793 156.080658 2.233 169.089142 0.502 173.518784 1.024 173.521652 1.314 183.068054 0.927 184.075668 100.0 184.107559 0.905 184.112839 1.049 185.083374 1.63 197.083008 0.524 212.107025 92.0 212.153854 0.599 213.114578 2.46 218.063919 0.558 249.102264 2.007 250.110275 1.353 251.118332 1.133 264.068909 0.711 282.081757 0.867 283.090271 3.517 293.165161 0.592 337.156097 0.624 355.143402 1.292 356.150848 0.755 369.12851 0.609 370.134979 3.994 389.133209 2.9 399.207062 1.543 458.166687 0.539 476.176849 3.113 494.191406 1.754 582.243225 6.707 638.305664 7.739 END IONS BEGIN IONS TITLE=CCMSLIB00010133666 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133666 SCANS=3942 106.064972 2.385 107.072853 12.779 110.060013 0.52 115.054077 0.518 124.075508 1.059 128.062103 0.551 129.069702 0.875 138.037094 3.016 156.080658 2.233 169.089142 0.502 183.068054 0.927 184.075668 100.0 184.107559 0.905 184.112839 1.049 185.083374 1.63 197.083008 0.524 212.10701 82.856003 213.113983 1.375 218.063919 0.558 249.102264 2.007 250.110275 1.353 251.118332 1.133 282.081757 0.867 283.090027 3.517 355.143402 1.292 356.150848 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010133667 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133667 SCANS=3943 107.072548 2.989 116.070328 1.027 138.036942 5.449 140.052505 0.862 173.521652 1.428 184.075592 2.353 212.10704 100.0 212.153854 0.651 213.114914 2.674 264.068909 0.773 283.090607 2.822 293.165161 0.644 337.156097 0.679 369.12851 0.662 370.13504 4.341 389.133209 3.152 399.207886 1.677 458.166687 0.586 476.177002 3.383 494.191406 1.907 582.243652 6.709 638.308777 0.719 END IONS BEGIN IONS TITLE=CCMSLIB00010133668 PEPMASS=638.305 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=MCE-DRUG NAME=FIBOFLAPON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ncc(C)cc5)ccc43)cc2)cc1 INCHI=InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) INCHIAUX=DFQGDHBGRSTTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133668 SCANS=3944 116.070419 6.424 138.037186 3.645 173.518784 5.959 212.107071 100.0 370.134521 3.023 399.204315 2.681 476.176544 8.307 582.242798 39.032001 638.30542 45.042 END IONS BEGIN IONS TITLE=CCMSLIB00010133669 PEPMASS=323.103 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=MCE-DRUG NAME=Dynasore [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O INCHI=InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+ INCHIAUX=SYNDQCRDGGCQRZ-VXLYETTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133669 SCANS=3945 41.038624 0.218 42.03389 0.101 42.76091 0.219 43.029087 4.016 50.015137 0.105 51.022942 1.296 52.030796 0.098 53.002205 0.14 53.038578 7.8 55.017834 7.262 62.015068 0.667 63.022896 17.143 64.01812 0.077 65.038536 10.795 65.040581 0.139 66.046448 0.123 67.054192 0.131 74.015038 0.429 75.022873 2.216 77.038506 0.454 78.03389 0.158 78.046326 1.711 79.017799 0.164 80.049377 1.318 81.033401 12.839 81.039047 0.132 86.015022 0.274 87.022881 1.075 88.030724 0.265 89.038506 21.275999 89.041512 0.323 90.03376 0.693 91.017815 0.31 91.054176 0.137 93.033539 0.131 94.041351 0.078 95.049072 0.76 96.044304 0.079 99.022911 0.215 105.033417 0.262 105.044479 0.21 106.028824 0.075 106.041283 0.473 107.012657 1.568 107.049034 0.077 107.060349 0.126 108.044235 2.151 109.028328 3.01 110.036194 0.317 111.043892 0.353 113.038513 0.229 114.046394 0.423 115.042656 0.084 115.045326 0.13 115.048813 0.381 115.054138 100.0 115.05677 1.426 115.058899 0.915 115.061745 0.246 115.064323 0.092 117.069717 0.382 118.028664 0.435 119.049133 0.069 122.036324 0.317 123.043953 2.864 123.055283 0.12 124.05175 1.449 125.038498 0.742 126.054878 0.114 127.038864 4.778 130.041245 0.142 130.064865 0.311 132.0569 0.212 133.039459 0.079 135.055161 0.364 136.039291 21.347 136.04184 0.181 136.045303 0.155 137.0345 9.478 137.03714 0.137 137.047089 0.627 138.031418 0.068 142.041245 0.292 142.065018 0.07 143.049118 1.998 145.06488 1.197 149.700394 0.075 149.704193 0.18 149.708237 0.213 149.712921 0.29 149.715912 0.351 149.719528 0.339 149.724442 0.241 149.728424 0.176 149.732361 0.11 149.736084 0.079 149.747482 0.069 150.031036 0.106 151.041595 0.121 151.050217 1.938 152.049423 0.542 153.044632 0.089 153.065826 19.591999 153.07666 0.136 153.080994 0.145 155.060104 0.274 161.035248 0.14 161.059677 5.418 170.036377 0.101 170.06015 4.625 171.010101 0.335 171.028015 0.124 171.03035 0.087 171.032852 0.217 171.036346 0.621 171.044067 99.746002 171.052887 0.672 171.055145 0.343 171.057678 0.108 171.067398 0.077 173.523773 0.196 173.526474 0.168 179.045288 2.953 180.055725 1.091 188.07077 0.898 189.05513 0.265 213.066345 0.63 244.973343 0.199 305.091827 0.195 323.102753 16.899 END IONS BEGIN IONS TITLE=CCMSLIB00010133670 PEPMASS=323.103 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=MCE-DRUG NAME=Dynasore [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O INCHI=InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+ INCHIAUX=SYNDQCRDGGCQRZ-VXLYETTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133670 SCANS=3946 43.028999 4.449 53.038448 1.79 55.0177 1.845 78.046173 0.371 80.049248 1.03 81.033241 7.396 81.039047 0.276 90.033653 0.422 91.054138 0.286 105.044067 0.43 107.012512 1.386 108.044136 4.513 109.02829 3.477 111.043839 0.741 115.054062 35.771999 115.06208 0.392 117.069717 0.802 118.028641 0.912 123.043877 2.899 124.051666 3.039 127.038811 4.594 130.064865 0.653 135.05513 0.763 136.039368 32.412998 137.0345 9.194 137.047012 1.313 142.041245 0.613 143.049118 1.64 145.06488 2.511 149.718964 0.712 151.050385 1.534 153.065872 27.132999 153.07666 0.286 153.080994 0.304 155.060104 0.575 161.035797 0.294 161.059677 5.444 170.060318 4.777 171.010101 0.704 171.044189 100.0 173.526642 0.353 179.04541 4.815 180.055923 0.32 188.07077 1.885 189.05513 0.557 213.066345 1.321 244.973343 0.418 305.091827 0.409 323.102753 35.450001 END IONS BEGIN IONS TITLE=CCMSLIB00010133671 PEPMASS=323.103 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=MCE-DRUG NAME=Dynasore [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O INCHI=InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+ INCHIAUX=SYNDQCRDGGCQRZ-VXLYETTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133671 SCANS=3947 43.028999 8.62 53.038448 3.467 55.0177 3.574 78.046173 0.72 80.049248 1.995 81.033241 14.329 81.039047 0.535 90.033653 0.817 91.054138 0.555 105.044067 0.832 107.012512 2.686 108.044136 8.743 109.028236 6.736 111.043839 1.436 115.054047 69.301003 115.06208 0.759 117.069717 1.553 118.028641 1.767 123.043877 5.617 124.051666 5.888 127.03878 8.9 130.064865 1.265 135.05513 1.479 136.039185 27.628 137.03447 17.812 137.047012 2.544 142.041245 1.188 143.049118 3.178 145.064758 4.864 151.050323 2.33 153.06575 36.577 153.07666 0.554 153.080994 0.589 155.060104 1.115 161.035797 0.569 161.059677 10.547 170.060242 4.923 171.009827 0.579 171.044098 100.0 173.526642 0.685 180.055923 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010133672 PEPMASS=323.103 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=MCE-DRUG NAME=Dynasore [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O INCHI=InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+ INCHIAUX=SYNDQCRDGGCQRZ-VXLYETTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133672 SCANS=3948 109.028549 0.657 115.055153 0.579 127.038986 0.82 136.039474 32.412998 137.034698 1.616 145.065018 2.432 151.05043 1.534 153.065979 27.132999 170.060425 4.777 171.010193 0.704 171.044296 100.0 179.045502 4.815 188.070923 1.885 189.05513 0.557 213.06633 1.321 323.103149 7.967 END IONS BEGIN IONS TITLE=CCMSLIB00010133673 PEPMASS=323.103 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=MCE-DRUG NAME=Dynasore [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O INCHI=InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+ INCHIAUX=SYNDQCRDGGCQRZ-VXLYETTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133673 SCANS=3949 136.039322 28.799999 145.064835 1.825 149.718964 1.168 153.065781 15.891 170.06015 3.03 171.010147 0.635 171.044083 100.0 179.045258 5.221 188.070511 1.89 213.066391 1.098 244.973343 0.685 305.091827 0.671 323.102661 58.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010133674 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133674 SCANS=3950 41.038673 2.825 50.015152 1.426 51.022976 1.962 52.030777 26.645 53.038639 2.112 55.054256 21.693001 65.038582 10.285 66.04631 1.089 67.041664 1.201 67.054192 29.594 68.049355 25.326 70.065086 1.192 77.038605 0.766 78.033791 3.414 79.041634 25.732 79.054153 1.333 80.049484 1.903 82.064972 9.245 86.059715 9.967 86.096062 3.718 90.033836 1.211 91.041641 3.368 91.054161 1.594 92.036888 10.08 92.049461 3.014 93.044693 4.264 93.057297 6.959 93.069847 6.046 94.028854 0.799 94.06514 1.038 95.049118 2.196 95.085487 90.774002 96.044373 5.266 97.052177 2.179 103.041634 0.97 105.044716 2.365 106.052521 9.382 107.036545 1.444 110.05999 3.894 117.057213 0.985 118.052544 86.885002 119.060379 21.962999 120.044418 13.673 120.068207 39.229 122.060104 1.849 131.060287 1.349 132.068253 1.585 133.076019 2.235 134.047455 11.512 134.060074 2.486 138.054916 0.786 146.047485 30.509001 147.055313 6.684 148.063095 69.574997 149.070953 19.204 149.107422 2.592 149.704727 1.434 149.71283 1.958 149.716049 10.547 149.718735 1.671 149.725281 1.602 149.732376 0.841 160.063004 1.945 160.075836 1.26 161.070999 69.75 163.050323 1.969 163.086685 14.65 172.063309 2.058 173.07103 1.006 173.515884 3.37 173.52095 1.34 173.522552 5.341 173.525482 5.349 173.5336 2.101 175.050385 26.395 175.086777 2.006 176.058228 11.336 177.06601 4.726 177.101852 2.344 178.073776 2.406 185.071014 3.929 186.078949 1.115 189.065979 25.502001 190.073898 5.828 191.081619 100.0 192.068344 1.079 197.071014 1.0 200.058304 2.186 203.081726 7.661 204.089371 0.986 205.09729 7.165 214.074387 1.57 215.081787 7.149 217.097321 1.935 227.08168 1.095 229.097382 2.548 241.064072 2.102 243.113098 1.286 285.160034 47.299 303.170898 2.758 326.117493 2.849 END IONS BEGIN IONS TITLE=CCMSLIB00010133675 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133675 SCANS=3951 67.054024 31.761 68.04921 77.292999 82.06485 39.085999 86.059677 42.138 86.096062 15.718 93.069702 8.024 95.085243 52.580002 161.070801 18.643999 173.515884 14.249 173.523361 21.497 173.5336 8.882 175.050323 7.267 177.066116 8.558 177.101517 9.91 189.066101 43.535 190.074219 14.822 191.081512 45.174 203.081818 27.18 205.097198 28.139 215.082092 9.49 241.064072 8.886 285.160309 100.0 303.170898 11.659 326.117493 12.046 END IONS BEGIN IONS TITLE=CCMSLIB00010133676 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133676 SCANS=3952 67.054024 41.091999 68.04924 100.0 82.064903 50.569 86.059708 17.358999 86.096184 14.354 93.069702 10.381 95.085312 68.027 161.070801 24.121 173.515228 14.928 173.522552 27.573 173.5336 11.491 175.050323 9.402 177.066116 11.072 189.066132 56.324001 190.074219 19.176001 191.081696 58.445999 203.081818 35.165001 215.082092 12.278 END IONS BEGIN IONS TITLE=CCMSLIB00010133677 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133677 SCANS=3953 68.049141 39.431 82.064758 21.094999 86.059669 42.138 86.09597 15.718 95.085083 23.506001 173.52417 21.497 177.101517 9.91 189.065918 9.628 191.081192 27.598 205.097198 28.139 241.064072 8.886 285.160217 100.0 303.170898 11.659 326.117157 11.381 END IONS BEGIN IONS TITLE=CCMSLIB00010133678 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133678 SCANS=3954 173.516418 71.971001 285.160828 100.0 326.117798 60.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010133679 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133679 SCANS=3955 67.054024 41.091999 68.04924 100.0 82.064903 50.569 86.059708 17.358999 86.096184 14.354 93.069702 10.381 95.085304 68.027 161.070801 24.121 173.515228 14.928 173.5336 11.491 175.050323 9.402 177.066116 11.072 189.066071 56.324001 190.074219 19.176001 191.081696 58.445999 203.081818 35.165001 215.082092 12.278 END IONS BEGIN IONS TITLE=CCMSLIB00010133680 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133680 SCANS=3956 68.049316 30.943001 86.059914 28.121 173.523315 87.109001 205.097305 29.441 285.160675 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133681 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133681 SCANS=3957 42.033901 1.508 44.049534 8.791 46.06517 0.93 50.015121 0.889 51.022964 1.517 52.030762 5.595 53.038601 0.884 54.033878 0.271 54.046417 0.527 55.017876 1.251 55.771873 0.178 56.049477 0.232 58.065136 21.615 58.068153 0.38 61.007229 0.297 62.015064 2.54 63.022884 12.454 64.030708 2.418 65.038544 2.417 66.04245 0.255 66.046387 8.714 67.041687 0.133 68.025597 0.35 72.044373 0.656 74.01503 1.403 75.022865 1.082 76.030678 1.215 77.038574 0.752 78.033813 0.273 78.046341 0.966 79.021057 0.507 79.041595 12.181 79.043747 0.209 79.054169 0.975 79.271011 0.243 80.049446 3.42 85.007179 0.146 86.015022 0.653 87.022842 1.717 88.018166 0.117 88.030708 0.181 89.025612 0.232 89.038528 34.995998 89.041206 0.388 89.0429 0.589 89.051544 0.299 90.033661 0.495 90.046379 53.497002 90.048866 0.591 90.051598 0.964 90.059532 0.475 91.041435 0.33 91.054199 13.351 92.049461 3.809 92.061928 0.132 93.033432 0.326 93.057304 1.067 93.069908 0.932 94.041382 0.941 94.065208 0.602 95.049088 2.173 96.04438 0.415 98.005943 0.339 98.01503 1.978 99.022827 1.192 100.030663 0.531 102.046333 1.063 103.054214 0.734 104.049423 0.742 105.033531 0.698 105.044685 0.902 105.057236 0.437 105.06987 2.375 106.052513 5.963 106.065147 1.345 107.036491 0.435 107.049164 4.736 107.060303 1.754 108.044479 1.152 108.05706 1.836 109.010895 0.338 109.064903 0.645 109.088768 0.642 110.015022 0.518 110.06012 0.279 111.022842 0.629 111.03141 0.199 113.038498 3.033 114.033775 0.271 114.046371 0.132 115.054214 7.885 116.049522 0.84 116.06205 0.157 117.044708 1.225 117.057259 0.798 117.070038 0.263 118.052696 0.276 118.065109 2.354 119.036682 1.932 119.049088 0.315 119.060715 0.483 119.072983 3.812 119.999336 0.411 120.044441 12.77 120.052948 0.197 120.080811 17.569 121.007149 0.586 122.015015 2.655 122.036308 5.669 122.059448 0.221 123.022827 1.214 123.055397 0.38 124.021675 0.379 124.030663 0.446 124.039536 0.202 125.016975 0.28 125.038513 0.661 126.046333 2.178 127.008957 0.334 127.054184 0.765 128.049469 0.338 128.062042 5.266 129.057358 0.344 129.069901 1.254 130.052582 0.12 130.065155 0.844 131.073059 0.437 132.044601 0.244 132.08075 0.57 133.039673 0.434 133.088623 5.628 134.04747 22.417 134.056168 0.41 134.093369 0.114 134.09642 28.875999 134.098999 0.228 134.102341 0.125 134.105865 0.246 135.022964 0.129 135.055283 10.295 135.080429 0.331 135.104279 54.977001 135.106674 0.14 135.113754 0.292 135.123138 0.242 135.128738 0.391 136.039474 0.337 136.10791 0.3 137.016769 0.245 137.038559 0.48 138.01358 0.922 138.033905 0.127 138.046356 0.415 139.021088 0.443 139.054153 11.081 139.056702 0.153 140.016846 0.279 140.049423 2.741 140.061966 3.406 141.057312 0.214 141.069946 6.375 142.065201 0.417 143.049088 0.167 143.072937 0.198 145.064789 1.29 149.034622 0.615 149.704315 0.154 149.70636 0.162 149.709457 0.12 149.711487 0.117 149.71373 0.513 149.716721 0.621 149.719452 0.257 149.721024 0.237 149.725098 0.104 149.729019 0.144 150.046356 0.598 150.066742 0.685 150.09108 0.297 151.041733 0.167 151.050308 0.969 151.054138 0.349 152.049454 0.561 152.058197 1.803 152.062012 4.108 153.011887 0.634 153.057266 4.2 153.069916 4.045 154.009338 0.256 154.065094 3.218 154.077835 1.219 155.01619 1.289 155.060287 1.04 155.073029 1.447 155.085541 1.335 156.044312 0.14 156.0681 0.631 156.080826 2.967 158.047592 0.374 163.054138 0.191 163.08667 1.063 164.0495 0.417 164.061874 0.117 165.057297 0.207 165.069916 0.913 165.078613 0.724 165.995987 0.623 166.065186 3.434 167.003815 1.059 167.060471 0.391 167.064713 0.113 167.073029 20.194 167.094269 10.673 168.011734 0.67 168.068268 0.484 168.080948 15.874 169.064865 2.4 169.076004 0.55 169.089081 1.334 170.06012 0.708 171.011307 1.572 171.055435 0.111 172.075806 0.211 173.522583 0.27 173.524689 0.33 173.530228 0.203 177.057449 0.786 178.065384 2.879 179.060486 2.768 179.073303 0.616 180.055679 0.156 180.068314 3.342 180.080978 31.316 180.118103 0.257 181.006912 0.796 181.076324 0.131 181.083832 0.124 181.088837 43.543999 182.063614 1.655 182.096527 9.74 182.101364 0.112 183.071472 0.343 183.080505 0.136 183.092896 0.182 184.061813 0.224 185.071091 0.227 186.022507 0.605 190.065094 0.138 191.060394 0.226 191.072861 0.109 192.068314 0.199 192.081284 0.434 193.064941 0.141 193.076294 3.771 194.061295 0.292 194.084152 3.825 195.055496 0.732 195.068008 0.281 195.070328 0.349 195.091949 7.171 196.075974 3.351 196.099319 0.597 197.071289 0.366 198.058792 3.198 200.074326 1.927 203.060684 0.141 204.068848 0.402 205.076401 3.567 206.060623 0.252 206.084427 1.657 208.059326 0.744 208.063309 3.233 208.076096 17.714001 209.079086 0.155 209.083847 13.259 209.107605 0.21 210.091614 41.398998 210.100922 0.125 210.103241 0.226 210.138397 0.245 211.086655 0.116 211.089645 0.287 214.054413 0.292 216.069336 6.035 221.071335 0.951 222.079163 1.201 223.035538 0.535 223.047073 0.518 223.070129 0.198 223.073654 0.596 223.076462 0.219 223.080109 0.146 223.086899 88.911003 223.096939 0.454 223.099548 0.472 223.128098 0.453 223.138428 0.608 224.071091 0.31 224.094803 2.512 241.073761 0.749 241.097702 10.532 241.538452 0.475 242.537613 0.224 246.058929 0.58 253.133987 7.404 272.04068 0.283 273.046051 2.454 274.053986 4.505 291.116913 1.613 305.059814 1.866 308.106537 0.363 317.009399 0.655 317.028473 0.693 317.061676 0.911 317.0961 100.0 317.183319 0.386 318.098816 0.352 332.107269 4.38 350.076538 0.383 350.117859 30.079 END IONS BEGIN IONS TITLE=CCMSLIB00010133682 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133682 SCANS=3958 42.033932 1.508 44.049534 8.791 46.06517 0.93 51.023399 0.234 52.030666 0.188 53.03862 0.336 54.033932 0.271 55.017937 0.625 56.049492 0.232 58.065166 21.615 58.068153 0.38 63.023087 0.623 65.038597 1.212 66.04245 0.255 66.046402 8.714 68.02562 0.35 72.044373 0.656 77.03904 0.285 78.033882 0.273 79.021057 0.507 79.041664 2.471 79.054192 0.975 79.271011 0.243 80.0495 1.895 89.025612 0.232 89.038605 32.971001 89.043556 0.589 89.051544 0.299 90.033318 0.389 90.046432 53.497002 90.051598 0.964 90.059532 0.475 91.041344 0.33 91.054237 13.351 92.049484 3.809 93.033432 0.326 93.057335 1.067 93.069946 0.932 94.041389 0.941 94.065399 0.602 95.04911 0.755 96.04438 0.415 98.005943 0.339 103.054298 0.734 104.049438 0.61 105.033577 0.698 105.044762 0.499 105.057266 0.437 105.069916 2.375 106.05265 2.386 106.065178 1.345 107.036484 0.435 107.049179 4.736 107.060287 1.381 108.044479 1.152 108.057068 1.836 109.010895 0.338 109.064957 0.645 109.088768 0.642 110.06012 0.279 115.054344 3.123 116.049675 0.84 117.0448 1.225 117.057281 0.476 117.070038 0.263 118.05278 0.276 118.065224 2.354 119.036705 1.932 119.049072 0.315 119.060776 0.483 119.073074 3.812 120.044449 12.77 120.052948 0.197 120.080872 17.569 122.036324 5.669 122.059448 0.221 123.055397 0.38 124.021675 0.379 124.039536 0.202 125.016975 0.28 127.008957 0.334 127.054337 0.294 128.06218 2.933 129.070007 1.254 130.065216 0.844 131.073196 0.437 132.044601 0.244 132.080811 0.57 133.039688 0.434 133.08873 5.628 134.047501 22.417 134.056168 0.41 134.096466 28.875999 134.105865 0.246 135.055359 10.295 135.080429 0.331 135.104294 54.977001 135.113754 0.292 135.123138 0.242 135.128738 0.391 136.039474 0.337 136.10791 0.3 137.016769 0.245 138.013611 0.922 139.021088 0.443 139.05455 0.282 140.016846 0.279 140.049576 0.744 140.061096 0.208 141.070084 6.375 142.065414 0.417 143.072922 0.198 145.064987 1.179 149.034622 0.615 149.720245 0.238 150.066742 0.685 150.09108 0.297 151.050308 0.969 151.053955 0.349 152.058197 1.803 152.062302 3.39 153.011887 0.634 153.057236 2.597 153.07016 4.045 154.009338 0.256 154.065186 3.003 154.078064 1.219 155.016235 1.289 155.060226 0.719 155.073105 1.447 155.086151 0.393 156.068039 0.631 156.081024 2.777 158.047623 0.374 163.08667 1.063 165.07872 0.724 165.996033 0.623 166.065491 2.697 167.003815 1.059 167.073334 19.375 167.094269 10.673 168.011734 0.67 168.081116 15.874 169.064896 2.082 169.075836 0.447 169.089325 1.334 170.060349 0.539 171.011307 1.572 172.075806 0.211 173.524887 0.327 173.530228 0.203 177.05748 0.622 178.065598 2.879 179.060623 1.998 179.074219 0.616 180.081268 31.316 180.118103 0.257 181.006912 0.796 181.088974 43.543999 182.063614 1.655 182.096756 5.255 183.071472 0.343 183.092896 0.182 184.061813 0.224 185.071121 0.227 186.022507 0.605 192.082703 0.215 193.076385 3.771 194.061859 0.292 194.084274 3.825 195.055618 0.732 195.070328 0.349 195.092072 7.171 196.076096 3.351 196.099304 0.597 197.071548 0.366 198.058823 3.198 200.074326 1.927 204.069077 0.402 205.076553 3.567 206.060867 0.252 206.084457 1.657 208.059326 0.744 208.076111 17.714001 209.083893 13.259 209.107605 0.21 210.091782 41.398998 210.138397 0.245 211.089645 0.287 214.054413 0.292 216.069336 6.035 221.071365 0.951 222.07933 1.201 223.035538 0.535 223.047073 0.518 223.087051 88.911003 223.128098 0.453 223.138428 0.608 224.071304 0.31 224.094894 2.512 241.073761 0.749 241.097702 10.532 241.538452 0.475 242.537613 0.224 246.058929 0.58 253.134033 7.404 272.04068 0.283 273.046051 2.454 274.054016 4.505 291.116913 1.613 305.059814 1.866 308.106537 0.363 317.009399 0.655 317.028473 0.693 317.061676 0.911 317.09613 100.0 317.183319 0.386 318.098816 0.352 332.107269 4.38 350.076538 0.383 350.117859 30.079 END IONS BEGIN IONS TITLE=CCMSLIB00010133683 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133683 SCANS=3959 42.033932 2.819 44.049564 16.433001 46.065193 1.107 51.023399 0.438 52.030666 0.351 53.03862 0.628 54.033932 0.506 55.017937 1.169 56.049492 0.434 58.065166 40.403 58.068153 0.711 63.023087 1.165 65.038597 2.265 66.04245 0.477 66.04641 16.289 68.02562 0.654 72.044441 0.549 77.03904 0.533 78.033882 0.51 79.041664 4.619 79.054192 1.823 80.049477 3.543 89.025612 0.433 89.038589 61.632 89.043556 1.102 89.051544 0.559 90.033318 0.727 90.046425 100.0 90.051598 1.801 90.059532 0.888 91.041344 0.617 91.054245 24.955999 92.0495 7.121 93.033432 0.609 93.057373 1.995 93.069969 1.742 94.041389 1.759 94.065254 1.126 95.04911 1.411 96.04438 0.777 98.005943 0.633 103.054298 1.373 104.049438 1.14 105.033577 1.305 105.044762 0.933 105.057266 0.816 105.069962 4.439 106.052605 4.46 106.065186 2.515 107.036484 0.813 107.049202 8.854 107.060303 2.582 108.044495 2.153 108.057068 3.432 109.010986 0.632 109.064957 1.206 109.088913 0.682 110.06012 0.521 115.054337 5.837 116.049675 1.57 117.044861 2.29 117.057281 0.89 117.070038 0.492 118.05278 0.516 118.065224 4.401 119.036705 3.611 119.060776 0.904 119.073067 7.125 120.04451 21.150999 120.052948 0.367 120.080872 32.841 122.036324 10.597 122.059448 0.414 123.055397 0.709 124.039536 0.377 125.016975 0.524 127.054337 0.549 128.06218 5.483 129.070007 2.343 130.065125 1.578 131.073196 0.816 132.044601 0.455 132.080811 1.065 133.039658 0.451 133.08873 10.521 134.047638 5.143 134.096542 38.424 135.055466 7.994 135.10437 68.485001 136.039642 0.63 138.013596 1.724 139.020813 0.38 139.05455 0.527 140.049576 1.391 140.061096 0.388 141.070084 11.916 142.065414 0.78 143.072922 0.369 145.064987 2.204 150.066666 1.28 150.09108 0.556 151.053955 0.652 152.062302 6.337 153.057236 4.855 153.07016 7.561 154.009338 0.479 154.065186 5.614 154.078064 2.279 155.016205 1.745 155.060226 1.344 155.073105 2.704 155.086151 0.734 156.068039 1.179 156.08107 5.19 158.047623 0.699 163.086731 0.344 165.078873 1.112 165.996063 1.059 166.065491 5.041 167.003815 1.98 167.073303 36.216999 167.094254 13.13 168.081131 29.673 169.064896 3.891 169.075836 0.835 169.089417 2.494 170.060349 1.007 171.011627 0.841 172.075806 0.395 173.525269 0.611 173.530228 0.38 177.05748 1.163 178.065598 5.381 179.060623 3.734 179.074219 1.151 180.081268 58.539001 180.118103 0.48 181.088989 81.396004 182.06218 0.697 182.096771 9.822 183.092896 0.339 184.061813 0.418 185.071121 0.425 192.082703 0.402 193.076385 7.048 194.061859 0.546 194.084274 7.15 195.055359 1.369 195.070328 0.653 195.092102 13.405 196.076157 6.264 196.099304 1.116 197.071548 0.685 198.059128 1.1 204.069077 0.751 205.076614 6.668 206.060867 0.47 206.084457 3.098 208.059326 1.391 208.076157 15.996 209.083954 24.785 209.107605 0.392 210.091949 5.763 221.071365 1.778 222.079498 2.246 223.08725 20.749001 224.09523 2.035 241.073761 1.4 273.04657 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010133684 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133684 SCANS=3960 42.033951 0.493 44.049583 8.853 46.065216 1.046 58.065212 2.918 66.046288 0.366 72.044449 0.738 79.021225 0.399 79.041702 0.268 80.049583 0.551 89.038757 1.953 90.046661 1.639 91.054268 5.655 92.049385 0.634 93.057396 0.971 93.06987 0.294 94.065773 0.267 105.069809 0.552 106.052742 0.887 106.065163 0.52 107.049255 1.905 107.060387 0.537 108.044441 0.602 109.010796 0.327 109.088867 0.722 115.054428 0.35 117.04483 0.777 119.049072 0.354 119.073151 0.584 120.044487 14.362 120.08091 2.306 124.021675 0.426 127.008957 0.376 130.065475 0.322 133.039703 0.488 133.08876 4.975 134.047638 21.097 134.096512 32.477001 135.05542 11.579 135.080429 0.372 135.104324 61.834 135.123138 0.273 135.128738 0.44 136.039291 0.371 136.10791 0.338 137.016769 0.276 138.013657 0.379 139.021454 0.498 140.016846 0.314 149.034714 0.368 150.066895 0.337 151.050323 0.843 152.05835 1.96 153.011993 0.713 155.016296 1.45 156.080917 1.392 163.086792 1.195 165.078598 0.815 165.996017 0.701 167.074265 0.762 167.094315 12.004 168.011734 0.754 168.081039 1.711 169.089005 0.393 171.011276 1.768 173.52446 0.32 173.526627 0.317 180.081329 2.081 181.006927 0.895 181.088913 5.704 182.063736 1.55 182.096756 2.077 183.071411 0.35 186.022507 0.68 195.055969 0.594 195.091965 2.733 196.075958 1.73 198.058746 3.597 200.074326 1.464 205.076294 1.078 208.076065 19.923 209.083755 5.069 210.091751 46.562 210.138397 0.275 211.089645 0.322 214.054413 0.328 216.069305 3.155 222.078781 0.434 223.035782 0.602 223.046783 0.582 223.087021 100.0 223.128098 0.51 223.13855 0.684 224.071304 0.348 224.094864 2.825 241.097641 11.845 246.058929 0.652 253.133942 8.328 273.04599 2.76 274.053833 5.066 291.116821 0.793 305.059662 2.099 317.010834 0.303 317.028168 0.346 317.095795 65.603996 317.183319 0.434 318.099213 0.327 332.107056 0.749 350.117218 2.101 END IONS BEGIN IONS TITLE=CCMSLIB00010133685 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133685 SCANS=3961 42.033909 0.244 44.049404 4.825 46.065067 0.563 58.065022 0.777 72.044159 0.325 79.020943 0.507 79.271011 0.243 89.03894 0.271 90.046669 0.232 91.054031 1.38 93.05703 0.301 105.069695 0.235 106.052818 0.238 107.049019 1.525 107.060173 0.563 109.088425 0.349 117.044373 0.243 119.073006 0.221 120.044289 7.046 120.080612 0.456 133.039719 0.246 133.088577 0.788 134.047379 22.417 134.056168 0.41 134.096329 17.120001 134.105865 0.246 135.055222 8.533 135.104156 24.469999 135.113754 0.292 139.020767 0.333 149.034576 0.615 149.720245 0.238 151.050308 0.969 152.05806 1.803 153.011703 0.338 155.016129 0.386 163.086395 0.492 167.094193 4.689 171.011185 0.919 180.081146 0.416 181.006882 0.415 181.089005 0.436 182.063828 1.655 182.096542 0.354 183.071518 0.343 195.092163 0.411 196.07608 0.395 198.058853 2.063 200.074326 1.927 208.076187 5.351 209.083145 0.4 210.091858 8.606 216.069351 6.035 223.035156 0.347 223.047546 0.304 223.087082 55.006001 223.138168 0.312 224.094421 0.656 241.097885 3.756 241.538452 0.475 242.537613 0.224 253.134155 5.353 272.04068 0.283 273.045105 0.277 274.05426 3.013 291.116974 1.613 305.06012 1.062 308.106537 0.363 317.008789 0.655 317.028625 0.693 317.061676 0.911 317.096344 100.0 318.09848 0.352 332.1073 4.38 350.076538 0.383 350.11792 30.079 END IONS BEGIN IONS TITLE=CCMSLIB00010133686 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133686 SCANS=3962 42.033932 2.819 44.049564 16.433001 46.065193 1.107 51.023399 0.438 52.030666 0.351 53.03862 0.628 54.033932 0.506 55.017937 1.169 56.049492 0.434 58.065166 40.403 58.068153 0.711 63.023087 1.165 65.038597 2.265 66.04245 0.477 66.04641 16.289 68.02562 0.654 72.044441 0.549 77.03904 0.533 78.033882 0.51 79.041664 4.619 79.054192 1.823 80.049477 3.543 89.025612 0.433 89.038597 61.632 89.043556 1.102 89.051544 0.559 90.033318 0.727 90.046425 100.0 90.051598 1.801 90.059532 0.888 91.041344 0.617 91.054245 24.955999 92.0495 7.121 93.033432 0.609 93.057373 1.995 93.069969 1.742 94.041389 1.759 94.065254 1.126 95.04911 1.411 96.04438 0.777 98.005943 0.633 103.054298 1.373 104.049438 1.14 105.033577 1.305 105.044762 0.933 105.057266 0.816 105.069962 4.439 106.052605 4.46 106.065186 2.515 107.036484 0.813 107.049202 8.854 107.060303 2.582 108.044495 2.153 108.057068 3.432 109.010986 0.632 109.064957 1.206 109.088913 0.682 110.06012 0.521 115.054337 5.837 116.049675 1.57 117.044861 2.29 117.057281 0.89 117.070038 0.492 118.05278 0.516 118.065224 4.401 119.036705 3.611 119.060776 0.904 119.073067 7.125 120.04451 21.150999 120.052948 0.367 120.080872 32.841 122.036324 10.597 122.059448 0.414 123.055397 0.709 124.039536 0.377 125.016975 0.524 127.054337 0.549 128.06218 5.483 129.070007 2.343 130.065125 1.578 131.073196 0.816 132.044601 0.455 132.080811 1.065 133.039658 0.451 133.08873 10.521 134.047638 5.143 134.096542 38.424 135.055466 7.994 135.10437 68.485001 136.039642 0.63 138.013596 1.724 139.020813 0.38 139.05455 0.527 140.049576 1.391 140.061096 0.388 141.070084 11.916 142.065414 0.78 143.072922 0.369 145.064987 2.204 150.066666 1.28 150.09108 0.556 151.053955 0.652 152.062302 6.337 153.057236 4.855 153.07016 7.561 154.009338 0.479 154.065186 5.614 154.078064 2.279 155.016205 1.745 155.060226 1.344 155.073105 2.704 155.086151 0.734 156.068039 1.179 156.08107 5.19 158.047623 0.699 163.086731 0.344 165.078873 1.112 165.996063 1.059 166.065491 5.041 167.003815 1.98 167.073303 36.216999 167.094254 13.13 168.081131 29.673 169.064896 3.891 169.075836 0.835 169.089417 2.494 170.060349 1.007 171.011627 0.841 172.075806 0.395 173.530228 0.38 177.05748 1.163 178.065598 5.381 179.060623 3.734 179.074219 1.151 180.081268 58.539001 180.118103 0.48 181.088989 81.396004 182.06218 0.697 182.096771 9.822 183.092896 0.339 184.061813 0.418 185.071121 0.425 192.082703 0.402 193.076385 7.048 194.061859 0.546 194.084274 7.15 195.055359 1.369 195.070328 0.653 195.092102 13.405 196.076157 6.264 196.099304 1.116 197.071548 0.685 198.059128 1.1 204.069077 0.751 205.076614 6.668 206.060867 0.47 206.084457 3.098 208.059326 1.391 208.076157 15.996 209.083954 24.785 209.107605 0.392 210.091949 5.763 221.071365 1.778 222.079498 2.246 223.08725 20.749001 224.09523 2.035 241.073761 1.4 273.04657 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010133687 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133687 SCANS=3963 42.033951 0.493 44.049583 8.853 46.065216 1.046 58.065212 2.918 66.046288 0.366 72.044449 0.738 79.021225 0.399 79.041702 0.268 80.049583 0.551 89.038757 1.953 90.046661 1.639 91.054268 5.655 92.049385 0.634 93.057396 0.971 93.06987 0.294 94.065773 0.267 105.069809 0.552 106.052742 0.887 106.065163 0.52 107.049255 1.905 107.060387 0.537 108.044441 0.602 109.010796 0.327 109.088867 0.722 115.054428 0.35 117.04483 0.777 119.049072 0.354 119.073151 0.584 120.044487 14.362 120.08091 2.306 124.021675 0.426 127.008957 0.376 130.065475 0.322 133.039703 0.488 133.08876 4.975 134.047638 21.097 134.096512 32.477001 135.05542 11.579 135.080429 0.372 135.104324 61.834 135.123138 0.273 135.128738 0.44 136.039291 0.371 136.10791 0.338 137.016769 0.276 138.013657 0.379 139.021454 0.498 140.016846 0.314 149.034714 0.368 150.066895 0.337 151.050323 0.843 152.05835 1.96 153.011993 0.713 155.016296 1.45 156.080917 1.392 163.086792 1.195 165.078598 0.815 165.996017 0.701 167.074265 0.762 167.094315 12.004 168.011734 0.754 168.081039 1.711 169.089005 0.393 171.011276 1.768 173.52446 0.32 180.081329 2.081 181.006927 0.895 181.088913 5.704 182.063736 1.55 182.096756 2.077 183.071411 0.35 186.022507 0.68 195.055969 0.594 195.091965 2.733 196.075958 1.73 198.058746 3.597 200.074326 1.464 205.076294 1.078 208.076065 19.923 209.083755 5.069 210.091751 46.562 210.138397 0.275 211.089645 0.322 214.054413 0.328 216.069305 3.155 222.078781 0.434 223.035782 0.602 223.046783 0.582 223.087021 100.0 223.128098 0.51 223.13855 0.684 224.071304 0.348 224.094864 2.825 241.097641 11.845 246.058929 0.652 253.133942 8.328 273.04599 2.76 274.053833 5.066 291.116821 0.793 305.059662 2.099 317.010834 0.303 317.028168 0.346 317.095795 65.603996 317.183319 0.434 318.099213 0.327 332.107056 0.749 350.117218 2.101 END IONS BEGIN IONS TITLE=CCMSLIB00010133688 PEPMASS=350.117 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=MCE-DRUG NAME=Resminostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+ INCHIAUX=FECGNJPYVFEKOD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133688 SCANS=3964 42.033909 0.244 44.049404 4.825 46.065067 0.563 58.065022 0.777 72.044159 0.325 79.020943 0.507 79.271011 0.243 89.03894 0.271 90.046669 0.232 91.054031 1.38 93.05703 0.301 105.069695 0.235 106.052818 0.238 107.049019 1.525 107.060173 0.563 109.088425 0.349 117.044373 0.243 119.073006 0.221 120.044289 7.046 120.080612 0.456 133.039719 0.246 133.088577 0.788 134.047379 22.417 134.056168 0.41 134.096329 17.120001 134.105865 0.246 135.055222 8.533 135.104156 24.469999 135.113754 0.292 139.020767 0.333 149.034576 0.615 149.720123 0.238 151.050308 0.969 152.05806 1.803 153.011703 0.338 155.016129 0.386 163.086395 0.492 167.094193 4.689 171.011185 0.919 180.081146 0.416 181.006882 0.415 181.089005 0.436 182.063828 1.655 182.096542 0.354 183.071518 0.343 195.092163 0.411 196.07608 0.395 198.058853 2.063 200.074326 1.927 208.076187 5.351 209.083145 0.4 210.091858 8.606 216.069351 6.035 223.035156 0.347 223.047546 0.304 223.087082 55.006001 223.138168 0.312 224.094421 0.656 241.097885 3.756 241.538452 0.475 242.537613 0.224 253.134155 5.353 272.04068 0.283 273.045105 0.277 274.05426 3.013 291.116974 1.613 305.06012 1.062 308.106537 0.363 317.008789 0.655 317.028625 0.693 317.061676 0.911 317.096344 100.0 318.09848 0.352 332.1073 4.38 350.076538 0.383 350.11792 30.079 END IONS BEGIN IONS TITLE=CCMSLIB00010133694 PEPMASS=442.089 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=MCE-DRUG NAME=ML355 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O INCHI=InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24) INCHIAUX=OWHBVKBNNRYMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133694 SCANS=3970 41.038658 0.128 43.017899 0.123 49.121971 0.177 50.015114 0.144 51.022942 3.887 53.038578 0.874 55.017822 0.335 63.0229 0.202 65.038521 7.071 66.046356 13.858 68.049301 0.609 74.015106 0.091 76.030663 0.097 77.038513 2.317 78.046341 0.116 79.054146 4.89 80.049377 1.612 80.061951 0.185 81.069771 4.796 87.022873 0.196 89.038536 0.364 90.046356 0.102 91.054138 3.995 92.049316 18.450001 92.055908 0.267 92.059425 0.227 93.033432 0.142 93.057098 0.716 94.041245 8.689 95.049065 6.152 96.04438 0.324 98.015076 0.095 105.033424 0.158 105.044662 1.007 106.041222 0.138 106.064964 0.536 107.049042 2.674 107.072807 0.221 108.044243 9.762 108.057144 0.312 109.064697 6.749 110.059906 4.783 111.044044 0.3 113.038506 0.198 115.054153 0.216 119.060318 0.236 120.055588 0.421 121.039459 0.113 122.03614 6.599 122.059952 0.376 124.039116 0.278 130.065094 0.109 135.043945 0.948 136.051804 0.965 136.0755 0.249 137.034653 0.582 137.054031 0.119 137.059631 100.0 137.062256 0.314 137.065186 0.56 137.06752 0.146 137.079086 0.859 137.084137 0.82 137.091217 0.314 139.054184 1.302 140.049438 0.322 140.062027 0.117 141.069763 0.589 149.711426 0.182 149.713974 0.452 149.716812 0.513 149.719269 0.395 149.720871 0.204 151.032318 1.043 156.011322 5.189 156.080582 0.398 157.088531 0.511 167.072998 0.867 168.056854 0.166 168.080856 4.893 169.06488 0.89 169.088638 1.089 173.52211 0.278 173.524185 0.349 173.52774 0.291 184.075638 0.318 185.083771 1.232 186.067795 0.188 195.068176 0.328 196.05278 0.188 196.07576 2.379 197.059509 0.101 197.083542 0.993 200.107147 0.944 201.091354 0.3 210.091858 0.311 211.075684 0.223 212.070938 2.507 213.07872 1.001 228.048462 0.198 228.102097 26.634001 228.11261 0.122 228.11525 0.169 229.109497 0.248 230.117142 0.263 239.070648 0.249 244.097 13.744 246.11261 0.126 260.091919 0.366 291.987518 0.337 292.002228 0.247 292.064026 51.151001 292.12558 0.264 292.14093 0.368 306.036774 6.641 442.088867 6.105 END IONS BEGIN IONS TITLE=CCMSLIB00010133695 PEPMASS=442.089 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=MCE-DRUG NAME=ML355 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O INCHI=InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24) INCHIAUX=OWHBVKBNNRYMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133695 SCANS=3971 49.121971 0.177 65.038399 3.232 68.049232 0.609 79.053993 1.263 80.049263 0.359 80.06189 0.178 81.069641 1.921 91.054016 1.233 92.049225 18.450001 92.055908 0.267 92.059425 0.227 93.057098 0.716 94.041077 0.675 95.04892 0.475 96.04438 0.324 106.064903 0.536 107.048965 1.15 107.0728 0.221 108.044182 9.762 108.057449 0.312 109.064568 3.069 110.059868 4.783 120.055588 0.421 122.036018 0.961 122.059906 0.376 124.039116 0.278 135.0439 0.948 136.051788 0.965 136.075424 0.249 137.034653 0.582 137.059631 100.0 137.079086 0.859 137.084137 0.82 137.091217 0.314 141.069733 0.589 151.032303 1.043 156.011444 1.778 156.080246 0.202 157.088593 0.511 167.073059 0.762 168.080887 4.893 169.064941 0.89 169.088608 1.089 173.521805 0.278 173.528198 0.291 184.075516 0.318 185.083908 1.232 186.067978 0.188 195.06842 0.328 196.053299 0.188 196.075806 2.379 197.083572 0.993 200.107513 0.578 201.091766 0.3 210.09227 0.311 211.076111 0.223 212.071075 2.507 213.078964 1.001 228.048462 0.198 228.102219 25.711 229.109497 0.248 230.117142 0.263 239.070648 0.249 244.097031 13.744 260.091919 0.366 291.987518 0.337 292.002228 0.247 292.064026 51.151001 292.12558 0.264 292.14093 0.368 306.036774 6.641 442.088867 6.105 END IONS BEGIN IONS TITLE=CCMSLIB00010133696 PEPMASS=442.089 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=MCE-DRUG NAME=ML355 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O INCHI=InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24) INCHIAUX=OWHBVKBNNRYMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133696 SCANS=3972 65.038399 3.232 68.049232 0.609 79.053993 1.263 80.049263 0.359 80.06189 0.178 81.069641 1.921 91.054016 1.233 92.049225 18.450001 92.055908 0.267 92.059425 0.227 93.057098 0.716 94.041077 0.675 95.04892 0.475 106.064903 0.536 107.048965 1.15 107.0728 0.221 108.044174 9.762 108.057449 0.312 109.064568 3.069 110.059868 4.783 120.055588 0.421 122.036018 0.961 122.059906 0.376 135.0439 0.948 136.051788 0.965 136.075424 0.249 137.034653 0.582 137.059601 100.0 137.079086 0.859 137.084137 0.82 137.091217 0.314 141.069733 0.589 151.032303 1.043 156.011353 1.778 156.080246 0.202 157.088593 0.511 167.073059 0.762 168.080887 4.893 169.064941 0.89 169.088608 1.089 173.528198 0.291 184.075516 0.318 185.083908 1.232 186.067978 0.188 195.06842 0.328 196.053299 0.188 196.075806 2.379 197.083572 0.993 200.107513 0.578 201.091766 0.3 210.09227 0.311 211.076111 0.223 212.071075 2.507 213.078964 1.001 228.102356 1.621 239.070679 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010133697 PEPMASS=442.089 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=MCE-DRUG NAME=ML355 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O INCHI=InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24) INCHIAUX=OWHBVKBNNRYMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133697 SCANS=3973 49.121971 0.346 137.059814 6.029 156.011459 1.081 173.521805 0.544 228.102127 20.65 230.117142 0.514 239.070633 0.488 244.096863 12.651 260.091736 0.45 291.987427 0.659 292.002228 0.483 292.063873 100.0 292.12558 0.515 292.14093 0.719 306.036621 12.983 442.088745 11.934 END IONS BEGIN IONS TITLE=CCMSLIB00010133698 PEPMASS=442.089 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=MCE-DRUG NAME=ML355 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O INCHI=InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24) INCHIAUX=OWHBVKBNNRYMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133698 SCANS=3974 96.04438 0.76 108.044441 1.012 124.039116 0.653 137.059875 17.472 156.011536 3.767 228.048462 0.465 228.102249 60.362999 229.109497 0.582 244.097107 32.266998 260.09201 0.859 291.98764 0.74 292.064209 100.0 306.036957 12.277 442.089386 3.238 END IONS BEGIN IONS TITLE=CCMSLIB00010133704 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133704 SCANS=3980 43.017887 2.213 45.809525 1.397 55.017914 2.183 55.054176 29.363001 57.069904 1.685 67.054085 17.466999 69.069733 6.357 76.039162 74.944 77.038582 2.083 79.054085 16.708 81.069725 34.708 83.049149 2.612 83.085297 8.417 85.064667 8.1 91.054085 18.771999 93.06974 27.274 95.049065 3.531 95.085388 32.549999 97.101151 1.386 105.069717 36.560001 107.085373 32.874001 109.064804 3.514 109.101006 20.612 111.080345 3.441 112.075508 5.694 114.054901 2.166 115.054153 11.196 117.069717 6.725 119.085373 34.563 121.101036 15.585 123.080254 8.35 123.11657 5.324 125.096077 2.248 128.061935 5.633 129.069733 5.442 131.085434 21.525 133.101013 26.643999 135.080765 3.362 135.116684 11.751 137.095886 5.0 138.091339 1.901 139.054153 3.996 141.069824 18.148001 142.077652 20.605 143.085464 22.483 144.093338 3.172 145.101074 34.070999 147.116714 21.416 149.095917 6.8 149.132492 5.319 149.708466 2.754 149.716141 12.531 149.717987 7.6 149.722931 3.377 149.730087 1.794 150.046249 4.458 151.111649 1.989 152.061966 9.12 152.106995 1.844 153.069855 1.739 155.08548 8.659 156.06543 2.064 156.093399 2.682 157.101105 39.075001 158.081116 28.784 159.116745 32.326 161.132477 9.53 163.054199 13.478 163.112 3.528 164.062042 11.131 165.069901 42.004002 166.122787 1.59 167.085556 4.447 168.09346 1.509 169.101242 18.082001 170.1091 2.132 171.116821 31.882999 172.096878 1.691 173.09642 3.079 173.132584 12.335 173.517807 3.804 173.521378 5.389 173.524475 6.063 173.526581 3.279 173.529068 4.123 175.111725 6.879 175.148163 5.183 177.127197 4.014 178.077759 9.285 179.085587 37.318001 180.093353 2.534 181.101166 6.917 182.109039 1.795 183.116913 32.292 184.096909 2.621 184.124954 1.586 185.095993 5.178 185.132553 25.466999 187.111542 4.417 187.148056 9.815 189.127426 4.914 189.163559 1.551 192.093338 1.497 193.101242 6.078 194.109009 19.796 195.116959 8.454 196.124908 4.283 197.132523 12.416 198.112534 2.964 199.148132 30.493 201.163773 8.062 203.143051 3.678 207.117096 3.348 208.124771 1.46 209.132599 60.098999 210.112717 3.118 210.140564 2.097 211.148315 20.207001 212.128586 2.017 213.127472 2.245 213.163864 28.096001 215.143311 2.175 215.179779 4.606 217.15889 1.712 221.132629 2.139 223.148514 9.425 224.128326 2.625 225.164047 12.603 227.143204 26.722 227.179611 14.112 229.158905 7.304 231.174576 2.776 235.148636 3.109 237.164062 6.984 239.179749 6.65 241.158844 5.074 241.195282 7.685 243.17453 5.71 247.148315 2.182 249.163651 1.773 250.144028 1.509 251.179337 1.721 253.195389 1.955 255.174454 4.414 263.17984 3.407 277.195526 1.676 293.22702 4.147 295.205902 2.084 295.242432 4.122 302.175323 1.759 304.191071 1.86 309.257965 1.423 318.206696 1.73 319.242096 73.155998 337.252563 83.089996 412.284912 100.0 430.290558 2.96 430.295441 49.574001 448.305115 12.201 466.315247 7.159 END IONS BEGIN IONS TITLE=CCMSLIB00010133705 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133705 SCANS=3981 55.053982 23.382 67.053902 17.466999 69.069542 6.357 76.038956 74.944 79.053909 16.708 81.069542 34.708 83.085129 8.417 85.064461 8.1 91.053871 16.554001 93.069572 27.274 95.049042 3.531 95.085228 32.549999 105.069542 36.560001 107.085228 32.874001 109.100868 20.612 111.080292 3.441 112.075394 5.694 117.06955 6.477 119.085213 34.563 121.100906 15.585 123.080154 8.35 123.116402 5.324 129.069595 4.931 131.085297 21.525 133.100876 26.643999 135.080765 3.362 135.116547 11.751 137.095703 5.0 143.085388 21.665001 145.100952 34.070999 147.116623 21.416 149.095764 6.8 149.132538 5.319 155.085358 8.659 157.101028 39.075001 158.080902 13.405 159.116623 32.326 161.132477 9.35 163.112198 3.528 167.085342 2.994 169.101273 18.082001 171.116745 31.882999 173.096542 3.079 173.132629 12.335 173.517807 3.804 173.520523 5.389 173.522858 5.288 173.529572 4.123 175.111603 6.879 175.147934 3.151 177.126907 4.014 181.101044 5.256 183.116928 32.292 185.095901 5.178 185.132538 25.466999 187.111115 4.417 187.147873 9.815 189.127396 4.914 194.108551 3.496 195.117035 8.454 196.125122 4.283 197.132492 12.416 199.148056 30.493 201.163712 8.062 203.143143 3.075 209.132614 51.595001 211.148361 20.207001 213.163666 26.018999 215.179916 4.606 223.14888 9.425 225.164215 12.603 227.143158 18.996 227.17952 8.656 229.158752 6.098 235.148895 3.109 237.164169 6.496 239.180008 6.65 241.19519 4.123 263.180389 3.407 293.227844 3.648 295.24231 3.462 319.242188 17.014 337.252563 53.026001 412.284973 100.0 430.290558 2.96 430.295441 49.574001 448.305115 12.201 466.315247 7.159 END IONS BEGIN IONS TITLE=CCMSLIB00010133706 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133706 SCANS=3982 55.053982 31.198999 67.053902 23.306 69.069542 8.483 76.038979 100.0 79.053909 22.292999 81.069542 46.312 83.085129 11.232 85.064461 10.809 91.053871 22.089001 93.069572 36.393002 95.049042 4.711 95.085228 43.431999 105.069542 48.783001 107.085228 43.865002 109.100868 27.504 111.080292 4.592 112.075394 7.597 117.06955 8.642 119.085213 46.118999 121.100906 20.795 123.080154 11.141 123.116402 7.103 129.069595 6.579 131.085297 28.722 133.100876 35.551998 135.080765 4.486 135.116547 15.68 137.095703 6.672 143.085388 28.908001 145.100952 45.462002 147.116623 28.576 149.095764 9.074 149.132538 7.097 155.085358 11.555 157.101028 52.139 158.080963 17.886999 159.116653 43.133999 161.132477 12.476 163.112198 4.707 167.085342 3.996 169.101273 24.128 171.116745 42.542999 173.096542 4.109 173.132629 16.459 173.517807 5.075 173.529572 5.502 175.111603 9.179 175.147934 4.204 177.126907 5.356 181.101044 7.013 183.116928 43.089001 185.095901 6.909 185.132538 33.980999 187.111115 5.894 187.147873 13.096 189.127396 6.557 194.108551 4.664 195.117035 11.28 196.125122 5.715 197.132492 16.566 199.148178 40.688 201.163712 10.757 203.143143 4.103 209.132706 68.845001 211.148361 26.962999 213.163849 34.717999 215.179916 6.146 223.14888 12.576 225.164215 16.816 227.143478 25.347 227.179749 11.55 229.158752 8.137 235.148895 4.148 237.164169 8.668 239.180008 8.874 241.195541 5.502 263.180389 4.546 293.227844 4.867 295.24231 4.619 319.243011 9.157 END IONS BEGIN IONS TITLE=CCMSLIB00010133707 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133707 SCANS=3983 76.038971 5.492 173.520691 5.389 319.242157 8.65 337.252533 38.917999 412.284851 100.0 430.290558 2.96 430.295319 49.574001 448.305115 12.201 466.315247 7.159 END IONS BEGIN IONS TITLE=CCMSLIB00010133708 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133708 SCANS=3984 76.03878 13.669 158.080811 12.197 159.116379 4.527 173.520325 5.216 173.522858 6.229 199.146851 3.481 209.131836 7.799 213.163071 9.111 227.142456 10.366 227.179062 4.945 241.194748 3.864 319.241882 20.040001 337.252563 62.457001 412.285126 100.0 430.295715 25.801001 END IONS BEGIN IONS TITLE=CCMSLIB00010133709 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133709 SCANS=3985 55.053982 31.198999 67.053902 23.306 69.069542 8.483 76.038979 100.0 79.053909 22.292999 81.069542 46.312 83.085129 11.232 85.064461 10.809 91.053871 22.089001 93.069572 36.393002 95.049042 4.711 95.085228 43.431999 105.069542 48.783001 107.085213 43.865002 109.100868 27.504 111.080292 4.592 112.075394 7.597 117.06955 8.642 119.085213 46.118999 121.100906 20.795 123.080154 11.141 123.116402 7.103 129.069595 6.579 131.085297 28.722 133.100876 35.551998 135.080765 4.486 135.116547 15.68 137.095703 6.672 143.085388 28.908001 145.100983 45.462002 147.116623 28.576 149.095764 9.074 149.132538 7.097 155.085358 11.555 157.101028 52.139 158.080963 17.886999 159.116653 43.133999 161.132477 12.476 163.112198 4.707 167.085342 3.996 169.101273 24.128 171.116745 42.542999 173.096542 4.109 173.132629 16.459 173.529572 5.502 175.111603 9.179 175.147934 4.204 177.126907 5.356 181.101044 7.013 183.116928 43.089001 185.095901 6.909 185.132538 33.980999 187.111115 5.894 187.147873 13.096 189.127396 6.557 194.108551 4.664 195.117035 11.28 196.125122 5.715 197.132492 16.566 199.148178 40.688 201.163712 10.757 203.143143 4.103 209.13269 68.845001 211.148361 26.962999 213.16391 34.717999 215.179916 6.146 223.14888 12.576 225.164215 16.816 227.143478 25.347 227.179749 11.55 229.158752 8.137 235.148895 4.148 237.164169 8.668 239.180008 8.874 241.195541 5.502 263.180389 4.546 293.227844 4.867 295.24231 4.619 319.243011 9.157 END IONS BEGIN IONS TITLE=CCMSLIB00010133710 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133710 SCANS=3986 76.038971 5.492 173.520584 5.389 319.242157 8.65 337.252502 38.917999 412.28479 100.0 430.295319 49.574001 448.305115 12.201 466.315247 7.159 END IONS BEGIN IONS TITLE=CCMSLIB00010133711 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycocholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133711 SCANS=3987 76.03878 13.669 158.080811 12.197 159.116379 4.527 173.522858 6.229 199.146851 3.481 209.131836 7.799 213.163071 9.111 227.142456 10.366 227.179062 4.945 241.194748 3.864 319.241852 20.040001 337.252472 62.457001 412.284943 100.0 430.295715 25.801001 END IONS BEGIN IONS TITLE=CCMSLIB00010133717 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133717 SCANS=3993 41.038662 2.661 42.03392 0.101 43.017925 0.277 43.054314 0.235 44.0495 0.226 44.97942 3.554 46.995052 0.057 50.015156 0.8 51.022972 25.694 52.030788 0.126 53.002216 0.09 53.038624 4.986 54.010067 0.082 55.017883 5.481 57.057274 0.077 58.995037 0.099 62.015106 0.678 63.02293 5.699 64.030869 0.077 65.035423 0.056 65.038574 44.994999 65.041061 0.179 67.017883 0.102 67.054207 4.333 68.979378 0.087 69.033531 0.101 70.99498 0.469 72.080696 6.478 74.015076 0.297 75.022911 0.412 76.030754 0.349 77.035172 0.087 77.038559 27.202 77.041145 0.259 78.046394 1.541 79.01783 0.171 79.054222 9.724 79.056297 0.151 81.033485 0.704 85.010643 0.335 86.015091 0.074 87.022919 0.341 88.075607 0.07 89.038551 2.598 90.046402 0.092 91.046303 0.059 91.050728 0.06 91.054214 100.0 91.056877 1.654 91.059692 0.153 93.069923 0.382 95.049141 27.155001 95.05204 0.331 95.054924 0.094 97.053391 0.063 98.015106 0.273 99.023064 0.06 100.030754 0.087 102.046394 0.936 103.054253 1.694 104.06208 1.448 105.033485 0.185 105.044739 4.342 105.046967 0.069 105.069923 0.257 106.086266 0.058 107.044807 0.322 107.049126 84.752998 107.053352 0.889 107.05584 0.16 109.010582 0.095 109.064774 0.089 111.026276 10.407 111.028305 0.06 111.03083 0.098 114.046402 0.079 115.054222 9.975 115.056412 0.075 115.059052 0.078 117.069885 1.634 119.049179 0.265 119.083076 0.068 119.085541 17.527 119.087807 0.295 119.090561 0.164 121.064781 0.065 126.046425 0.982 127.054245 0.352 128.062057 3.913 129.06987 0.8 131.049225 6.918 131.051514 0.088 132.057007 8.931 132.059418 0.129 145.064865 1.051 146.072739 0.094 147.065826 0.057 147.071457 0.162 147.073471 0.286 147.08046 73.742996 147.083267 0.118 147.086884 0.45 147.093353 0.078 149.714203 0.147 149.715973 0.253 155.060471 0.293 157.076233 0.057 170.099869 1.608 173.523788 0.166 218.15416 3.084 316.173309 3.576 END IONS BEGIN IONS TITLE=CCMSLIB00010133718 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133718 SCANS=3994 44.049423 1.136 67.05394 1.319 72.080551 16.6 91.054024 20.968 95.049057 1.083 107.048996 14.757 111.026108 14.017 117.069649 2.426 119.085411 19.363001 128.0616 0.989 129.069717 1.71 132.056824 9.463 145.064896 1.589 147.080399 100.0 170.099731 6.041 173.524277 1.133 218.154373 3.255 316.173309 27.507 END IONS BEGIN IONS TITLE=CCMSLIB00010133719 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133719 SCANS=3995 72.080551 18.906 111.0261 10.773 147.080414 100.0 170.09993 13.4 173.524979 3.173 218.154617 9.118 316.174011 17.576 END IONS BEGIN IONS TITLE=CCMSLIB00010133720 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133720 SCANS=3996 44.049408 1.899 67.05394 2.205 72.080551 20.332001 91.054008 35.058998 95.049057 1.81 107.048988 24.673 111.026123 22.791 117.069649 4.056 119.085388 32.375999 128.0616 1.654 129.069717 2.86 132.056808 15.823 145.064896 2.657 147.080429 100.0 173.524261 1.634 END IONS BEGIN IONS TITLE=CCMSLIB00010133721 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133721 SCANS=3997 72.080421 12.099 111.025841 9.362 147.080048 75.862999 170.099533 21.962999 173.52356 3.843 218.153915 10.65 316.173157 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133722 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133722 SCANS=3998 44.049442 0.98 72.080574 16.6 91.054077 5.47 107.049019 3.833 111.026138 14.017 119.085457 10.662 132.056885 2.29 147.080444 100.0 170.099823 2.378 218.154907 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010133723 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133723 SCANS=3999 72.080589 18.514 91.054039 36.945999 107.049019 28.844999 111.026237 22.774 119.085464 35.049 132.05687 15.836 147.08049 100.0 173.524261 4.781 END IONS BEGIN IONS TITLE=CCMSLIB00010133724 PEPMASS=316.173 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=MCE-DRUG NAME=ent-Rotigotine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133724 SCANS=4000 72.080399 8.566 111.025673 8.035 147.080048 62.633999 170.099579 13.509 218.153946 9.328 316.173096 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133725 PEPMASS=379.165 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=MCE-DRUG NAME=GLPG1205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1 INCHIAUX=IRBAWVGZNJIROV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133725 SCANS=4001 41.03857 0.532 42.128216 0.633 42.130554 0.545 43.017799 0.324 44.013206 0.218 45.033459 20.177 45.036942 0.509 53.013515 0.137 53.038704 0.301 55.054165 1.257 57.033428 32.889 57.037888 0.566 59.049057 4.09 65.038597 1.604 67.029221 0.126 68.013069 0.181 69.777489 0.123 70.02877 0.115 73.02832 1.264 73.06469 1.117 75.043945 3.661 81.044601 0.452 83.048988 1.617 89.038475 0.174 91.054222 0.317 101.059578 35.223999 101.066338 0.59 101.071281 0.289 101.074738 0.245 103.054291 0.137 109.076042 0.683 110.079796 0.185 115.054192 1.142 116.049461 0.616 116.062042 0.606 126.046448 0.118 127.054192 0.179 128.062057 1.75 129.06987 0.484 130.065231 0.254 139.054214 0.646 140.049454 0.995 140.062057 0.115 141.069931 2.339 142.065155 0.596 142.077728 0.39 143.073013 2.549 145.064758 0.343 149.709091 0.208 149.711227 0.162 149.713715 0.44 149.7164 0.606 149.720428 0.176 150.046448 0.113 152.062073 6.998 153.057358 0.576 153.069916 3.771 154.065155 1.597 154.077774 0.916 155.06044 0.24 155.085724 0.136 156.044388 0.212 156.081009 0.16 163.054108 0.424 164.049515 0.116 164.062057 0.345 165.069977 11.621 166.065231 4.908 166.07785 4.685 167.073074 2.078 167.085663 7.734 168.080917 0.899 168.093353 0.129 169.052567 0.119 169.064896 0.962 169.076309 0.204 169.101379 0.395 170.060211 0.386 170.084167 0.109 171.068008 0.751 173.51915 0.223 173.522003 0.268 173.523682 0.357 173.526306 0.359 173.530365 0.229 176.06221 0.771 177.057388 0.396 177.07019 0.734 178.065262 2.35 178.077896 7.521 179.060471 0.199 179.073013 2.671 179.085846 1.633 180.080994 2.225 180.093475 0.306 181.08876 1.206 181.101334 2.343 182.096634 0.117 184.075729 0.118 187.054321 0.167 188.049576 0.152 188.062561 0.12 189.069977 1.311 190.065201 0.766 190.077866 0.923 191.073013 1.31 191.085602 1.199 192.080841 4.101 192.093597 0.405 193.06485 0.239 193.088745 8.896 193.101257 0.422 193.631287 0.735 194.072723 0.265 194.096573 12.279 195.104446 0.699 196.075607 0.189 198.091507 1.27 200.062057 0.175 201.057281 0.287 202.06514 0.167 203.073166 1.781 204.080902 0.708 205.088745 0.213 206.060272 0.205 206.096802 1.318 207.104462 1.692 208.076324 0.145 208.099701 0.305 208.112427 3.824 209.083969 0.201 212.107513 0.12 216.081009 0.253 217.089035 0.282 218.084106 0.258 218.096924 0.375 219.068146 0.139 219.081085 0.159 219.091843 0.384 220.076126 0.652 220.099915 0.116 221.084091 0.438 222.091446 0.237 225.078934 0.314 233.107849 0.213 234.091599 0.273 235.099167 0.118 235.123291 3.337 236.099945 0.142 236.107254 20.070999 252.089462 0.206 253.097031 0.121 261.102722 1.433 261.132019 0.192 263.082123 0.214 264.08963 1.001 278.105011 0.326 279.040558 0.674 279.0578 0.486 279.084503 0.298 279.095154 0.275 279.11319 100.0 279.126984 0.19 279.131195 0.24 279.18512 0.62 379.165131 32.645 END IONS BEGIN IONS TITLE=CCMSLIB00010133726 PEPMASS=379.165 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=MCE-DRUG NAME=GLPG1205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1 INCHIAUX=IRBAWVGZNJIROV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133726 SCANS=4002 41.038532 0.532 42.128216 0.633 42.130554 0.545 43.017799 0.324 45.033451 20.177 45.036942 0.509 55.054153 1.257 57.033401 32.889 57.037888 0.566 59.049057 4.09 65.038536 0.2 73.02832 1.264 73.064682 1.117 75.0439 3.661 81.044533 0.452 83.048981 1.617 101.059563 35.223999 101.066338 0.59 101.071281 0.289 101.074738 0.245 109.076073 0.683 110.079796 0.185 141.070084 0.467 143.072998 0.762 152.062363 0.624 153.070129 0.675 154.064957 0.307 154.077927 0.264 165.070114 1.666 166.06488 0.684 166.078064 1.093 167.072937 0.258 167.085907 1.485 169.101456 0.253 171.068115 0.393 173.51915 0.223 173.527328 0.359 173.530365 0.229 177.071152 0.162 178.078018 1.94 179.071686 0.256 179.086395 0.542 180.081055 1.054 181.101379 1.28 191.08551 0.508 192.080994 0.526 193.088959 1.839 193.631287 0.735 194.096695 8.819 195.104553 0.347 198.091736 0.478 203.073624 0.483 206.09729 0.39 207.104294 0.558 208.11261 2.65 218.097214 0.375 220.076874 0.251 221.084625 0.249 233.108154 0.211 235.123825 1.728 236.107712 10.757 261.103149 1.017 261.132019 0.192 263.082489 0.17 264.090057 0.59 278.104736 0.193 279.040558 0.674 279.0578 0.486 279.084503 0.298 279.113251 100.0 279.18512 0.62 379.165131 32.645 END IONS BEGIN IONS TITLE=CCMSLIB00010133727 PEPMASS=379.165 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=MCE-DRUG NAME=GLPG1205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1 INCHIAUX=IRBAWVGZNJIROV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133727 SCANS=4003 41.03854 1.358 43.017799 0.985 45.033424 61.348 45.035774 1.46 45.036942 1.548 55.054115 3.822 57.033371 100.0 57.036591 1.663 57.038445 1.72 57.039963 1.302 59.049004 5.783 65.038536 0.607 73.028259 3.843 73.064629 1.149 75.043869 11.131 81.044533 1.375 83.048927 2.738 101.059547 16.191 109.076073 2.077 110.079796 0.563 141.070084 1.42 143.072998 2.316 152.062363 1.896 153.070129 2.052 154.064957 0.934 154.077927 0.802 165.070114 5.067 166.06488 2.079 166.078064 3.323 167.072937 0.783 167.085907 4.516 169.101456 0.77 171.068115 1.196 173.51915 0.677 177.071152 0.493 178.078018 5.899 179.071686 0.777 179.086395 1.647 180.081055 3.205 181.101379 3.891 191.08551 1.546 192.080994 1.6 193.088959 5.592 194.096695 26.815001 195.104553 1.056 198.091736 1.454 203.073624 1.468 206.09729 1.187 207.104294 1.695 208.11261 8.059 218.097214 1.14 220.076874 0.764 221.084625 0.758 233.108154 0.642 235.123825 5.254 236.107712 32.708 261.103149 3.092 261.132019 0.583 263.082489 0.518 264.090057 1.795 278.104736 0.586 279.084503 0.907 279.1138 76.031998 END IONS BEGIN IONS TITLE=CCMSLIB00010133728 PEPMASS=379.165 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=MCE-DRUG NAME=GLPG1205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1 INCHIAUX=IRBAWVGZNJIROV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133728 SCANS=4004 41.038525 0.532 45.033508 9.465 55.054214 0.96 57.03344 22.509001 57.036667 0.259 59.049088 4.09 73.028351 0.607 73.064705 1.117 75.043938 1.923 83.049011 1.617 101.059601 35.223999 101.066208 0.59 101.074738 0.245 109.076065 0.567 173.527328 0.359 279.040558 0.674 279.0578 0.486 279.113373 100.0 279.185364 0.62 379.16571 4.528 END IONS BEGIN IONS TITLE=CCMSLIB00010133729 PEPMASS=379.165 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=MCE-DRUG NAME=GLPG1205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1 INCHIAUX=IRBAWVGZNJIROV-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133729 SCANS=4005 42.128216 0.838 42.130554 0.722 45.033466 3.756 55.054119 0.416 57.033405 9.602 59.049046 1.992 73.028557 0.322 73.064659 0.53 75.043938 0.662 83.048958 0.791 101.059509 32.519001 101.066566 0.432 101.071281 0.383 173.530365 0.304 193.631287 0.973 279.112915 100.0 279.184845 0.748 379.165039 43.245998 END IONS BEGIN IONS TITLE=CCMSLIB00010133730 PEPMASS=334.14 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=MCE-DRUG NAME=Golotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 INCHIAUX=CATMPQFFVNKDEY-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133730 SCANS=4006 41.038639 0.431 43.01796 0.11 44.013142 0.572 45.033531 0.147 50.015152 0.119 51.022968 0.939 53.002197 0.258 55.017883 0.125 56.049408 1.502 62.015167 0.142 63.022923 1.19 64.03067 0.15 65.038551 16.330999 67.041634 0.142 77.038544 0.746 78.033844 0.174 79.054138 0.172 80.049416 0.314 83.060287 0.312 84.044174 13.335 84.049973 0.324 85.028229 0.401 89.038544 2.55 90.046371 2.19 91.054184 48.832001 91.056847 0.646 91.059372 0.114 93.057281 0.123 95.049103 0.928 96.044296 0.146 102.046417 0.14 102.054893 0.319 103.054169 0.582 104.049454 0.384 105.044685 0.144 105.069824 0.427 109.064766 0.222 113.03849 0.145 115.054199 28.035 115.057838 0.308 116.049431 1.522 116.062019 3.975 117.057266 13.942 117.059441 0.172 117.067497 0.131 117.069832 5.772 118.059265 0.346 118.065071 84.672997 118.067291 1.53 118.070007 0.868 118.072868 0.208 126.046371 0.631 127.054207 0.903 128.049454 0.893 128.061996 0.232 129.05719 0.197 129.065826 0.197 129.069763 0.289 130.049759 3.339 130.065079 3.178 131.072891 0.155 132.044418 0.191 132.080704 5.939 134.060013 0.309 139.054123 0.114 140.049438 0.465 141.057343 0.64 142.065094 8.265 143.072952 21.086 143.075531 0.201 143.079514 0.17 144.044434 0.723 144.080765 17.712 144.083405 0.138 145.064789 1.697 146.051071 0.161 146.053177 0.499 146.059982 100.0 146.066574 0.71 146.070984 0.42 149.715759 0.544 149.718018 0.241 150.046371 0.305 151.05423 0.147 152.061996 0.608 153.069931 0.201 154.06517 0.635 155.060364 0.801 155.072952 0.234 156.080704 0.283 157.07608 0.114 158.059967 0.612 158.083832 0.279 159.091644 12.51 160.075699 1.006 166.065125 0.128 167.072983 0.454 168.080856 0.42 169.07608 1.869 170.06012 5.533 170.083984 0.649 173.523026 0.344 173.525757 0.315 173.528137 0.312 180.080856 1.737 181.076111 0.553 182.084 0.871 182.096497 0.164 183.091736 0.401 187.086472 0.401 188.060699 0.294 188.070709 59.549999 188.07843 0.204 188.08078 0.357 188.08345 0.17 188.110397 0.451 195.091965 0.302 197.107407 0.635 205.097443 15.978 207.091843 0.159 208.075882 0.294 223.086899 0.656 225.102615 3.679 271.108063 0.784 317.113556 0.787 334.140808 1.244 END IONS BEGIN IONS TITLE=CCMSLIB00010133731 PEPMASS=334.14 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=MCE-DRUG NAME=Golotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 INCHIAUX=CATMPQFFVNKDEY-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133731 SCANS=4007 56.049301 1.726 84.04409 22.393999 84.049973 0.543 85.028023 0.434 91.05397 0.491 102.054955 0.501 115.054092 0.83 117.057449 0.587 117.069588 1.177 118.064865 21.191999 130.049698 5.121 130.065048 2.861 132.080643 6.853 142.064926 2.981 143.072769 2.663 144.080673 12.018 146.05986 48.381001 146.07103 0.705 149.717957 0.405 158.060074 0.397 159.09166 8.981 160.075592 1.087 170.060074 5.011 173.525803 0.528 173.528137 0.524 180.080856 0.622 187.086472 0.673 188.07074 100.0 188.110397 0.758 205.097443 26.832001 223.087234 0.461 225.102692 6.178 271.108063 1.317 317.113556 1.321 334.140808 2.088 END IONS BEGIN IONS TITLE=CCMSLIB00010133732 PEPMASS=334.14 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=MCE-DRUG NAME=Golotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 INCHIAUX=CATMPQFFVNKDEY-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133732 SCANS=4008 56.049301 3.569 84.044067 46.285999 84.049973 1.123 85.028023 0.898 91.05397 1.015 115.054092 1.716 117.057449 1.214 117.069588 2.433 118.064865 43.801998 130.049606 1.935 130.065018 5.913 132.080582 14.165 142.064926 6.161 143.072769 5.504 144.080673 24.841 146.059845 100.0 146.07103 1.458 158.060074 0.822 159.091644 11.674 160.075592 2.247 170.06012 10.358 173.52626 0.972 180.080856 1.285 188.070724 12.384 223.087234 0.952 225.102661 5.137 END IONS BEGIN IONS TITLE=CCMSLIB00010133733 PEPMASS=334.14 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=MCE-DRUG NAME=Golotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 INCHIAUX=CATMPQFFVNKDEY-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133733 SCANS=4009 84.044136 7.93 102.054955 0.501 118.064781 0.348 130.049683 5.121 130.065323 0.39 132.08078 1.404 144.080719 2.206 146.059921 12.884 159.09166 8.981 170.059799 0.7 173.528137 0.524 187.08667 0.294 188.070724 100.0 188.110641 0.758 205.097427 4.275 225.102753 6.178 271.107727 0.505 317.112976 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010133734 PEPMASS=334.14 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=MCE-DRUG NAME=Golotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 INCHIAUX=CATMPQFFVNKDEY-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133734 SCANS=4010 84.044159 1.768 130.049744 3.769 132.081192 0.5 146.059967 2.124 149.717957 0.468 159.09169 7.273 173.525391 0.61 187.08638 0.777 188.07077 100.0 188.110092 0.736 205.097443 30.983999 225.1026 3.329 271.108185 1.521 317.113708 1.525 334.140808 2.412 END IONS BEGIN IONS TITLE=CCMSLIB00010133735 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133735 SCANS=4011 42.033897 12.702 43.018005 0.116 44.013172 0.091 44.049484 10.703 44.051651 0.347 50.015133 0.191 51.022945 1.985 51.509106 0.117 53.038609 0.074 55.054237 0.164 56.049435 0.62 59.513683 0.223 59.517536 0.19 62.015068 0.169 63.022896 2.804 65.038536 2.259 67.017815 2.834 68.013069 0.214 68.0494 0.574 70.028671 1.286 72.044334 3.572 72.98391 0.618 74.01506 0.357 74.059982 2.226 75.022873 9.901 75.025368 0.134 76.030678 0.72 77.038536 0.394 78.046371 0.079 80.049416 0.152 83.012344 0.181 84.044342 1.326 86.015045 0.107 87.022842 0.421 88.030693 3.155 89.038506 3.773 90.033768 0.079 90.046341 0.423 91.054184 4.067 94.065033 0.214 95.049103 0.415 96.044228 1.026 96.98391 0.178 98.059967 0.441 98.999542 1.49 99.044029 0.201 100.039154 0.161 101.038536 1.714 102.046356 18.653 102.049477 0.207 102.051582 0.104 103.054123 0.098 104.049339 0.165 105.03344 0.578 105.044693 0.09 109.064682 0.097 113.015213 0.265 113.038506 3.112 114.033928 0.075 114.046341 5.456 115.049355 0.106 115.054176 21.712999 115.058006 0.189 116.049408 3.469 116.052025 0.116 116.059654 0.061 116.062012 3.045 117.057144 0.141 118.041245 0.152 119.049103 5.025 120.044746 0.18 122.059746 0.428 122.999489 0.536 124.039253 0.808 125.015213 0.768 126.046417 0.527 126.054947 0.271 127.054169 0.346 128.049469 1.302 128.062042 3.132 129.044678 5.96 129.047607 0.073 129.057144 0.824 129.069839 0.559 130.065079 0.077 130.077682 0.265 132.0569 2.905 133.064865 0.253 134.059998 0.217 137.015244 20.948999 137.017654 0.199 137.020889 0.141 137.023392 0.079 138.01059 0.284 138.055023 0.225 138.994553 1.29 139.030945 0.081 139.054169 0.212 140.026199 1.426 140.049454 1.936 140.062119 0.104 141.010315 0.217 141.057251 0.969 141.069839 0.283 142.04129 2.145 142.058548 0.128 142.065125 20.809999 142.067642 0.111 142.070877 0.128 142.077469 0.472 143.049103 0.354 143.060287 0.147 143.072968 12.34 143.07547 0.169 144.056915 0.254 145.064911 0.716 146.059982 0.423 148.039368 1.046 149.008255 0.176 149.015228 29.421 149.017914 0.446 149.021927 0.184 149.024368 0.097 149.688354 0.076 149.702744 0.133 149.706467 0.207 149.710144 0.282 149.712372 0.14 149.714859 0.33 149.717667 0.362 149.721298 0.288 149.725723 0.22 149.729507 0.159 149.733047 0.1 150.046356 0.322 151.03093 1.851 152.061981 0.556 153.069916 0.128 154.065094 0.463 154.077682 0.17 155.025848 1.923 155.049164 0.071 155.060394 0.313 155.072998 0.236 156.044296 0.448 156.08078 1.434 157.05217 0.467 157.088608 1.085 159.044189 0.143 160.075745 2.85 162.023087 0.13 163.015411 0.112 163.031021 2.816 164.02623 1.04 165.002167 0.141 165.0103 21.243999 165.018463 0.111 165.045731 0.312 165.069809 0.061 166.050049 0.285 166.065186 0.19 167.073135 0.303 167.081772 0.394 168.056763 0.116 168.081024 0.194 169.064667 0.138 169.088913 0.281 170.051834 0.089 170.060165 17.841 170.068527 0.118 171.044113 1.736 171.068024 0.344 172.097061 0.86 173.522507 0.249 173.525436 0.269 173.531403 0.155 175.031219 0.593 176.026291 0.081 176.034531 5.75 176.062164 0.201 177.010361 1.715 177.034012 0.541 177.057449 0.135 178.037231 0.09 178.042007 10.768 178.065262 0.289 178.077499 0.082 179.026047 0.243 179.073425 0.121 180.06485 0.269 180.081055 0.636 181.064926 0.407 181.088898 1.262 183.020981 0.637 183.068085 0.157 184.075882 3.617 185.083725 2.035 186.054657 0.069 187.031555 0.116 189.010361 0.607 189.04689 0.188 190.041885 0.384 191.026215 0.363 192.021286 0.606 192.057617 2.234 194.037155 0.154 194.097076 0.126 196.075943 1.185 197.083878 1.345 198.091705 0.456 202.042526 0.264 202.086487 5.076 203.027267 0.148 203.049408 0.194 204.022018 0.172 204.057846 1.775 205.005295 0.167 205.991913 0.21 206.022202 0.16 206.025558 0.382 206.027924 0.348 206.036942 59.089001 206.046097 0.209 206.048416 0.379 206.051712 0.137 206.055099 0.099 206.059952 0.097 206.071793 0.164 207.068237 0.194 208.060791 7.898 209.062927 0.134 209.083984 1.003 210.092117 0.11 211.052124 0.119 212.070908 0.479 213.078705 2.993 214.042389 0.619 215.026962 0.129 215.050507 0.17 216.057983 0.462 217.028458 0.11 218.037277 0.484 218.074066 0.11 219.022141 0.118 220.039993 0.13 220.052673 23.368 220.075989 0.101 223.084671 0.139 224.071198 1.199 224.108749 0.127 225.079208 0.998 226.087067 0.446 230.036789 0.273 230.076584 0.294 230.081589 1.873 231.045013 0.238 231.069153 0.476 232.053116 3.854 233.060806 1.348 234.068573 0.505 236.070663 0.147 238.006088 0.628 238.017838 0.452 238.049072 0.182 238.052261 0.196 238.057953 0.396 238.063156 100.0 238.077591 0.155 238.087738 0.145 238.107071 0.586 238.120026 0.648 240.102448 0.524 242.037857 0.462 243.045288 0.367 244.053314 0.778 245.084824 0.114 246.032684 0.122 246.067917 0.12 248.018127 0.14 248.047531 7.264 248.074478 0.118 251.081161 0.08 251.097046 0.269 252.065826 0.251 252.102448 0.382 258.066559 0.196 258.112671 0.176 259.075958 0.247 260.026337 0.308 260.047852 2.59 261.05545 0.258 262.063751 0.125 266.058136 0.261 270.032501 0.623 276.079041 0.207 278.092285 0.198 286.063385 0.81 288.024261 0.622 288.044128 0.531 294.011536 0.247 294.089508 34.938999 294.166962 0.262 295.10791 0.805 303.089874 1.819 306.054352 0.385 316.073578 0.295 320.066681 1.29 331.085083 0.286 334.084595 2.108 346.083466 0.265 348.084137 0.291 360.099976 0.63 377.126465 3.925 392.125336 0.4 409.137512 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010133736 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133736 SCANS=4012 42.033802 2.658 43.018005 0.116 44.04948 10.703 44.051651 0.347 55.054176 0.164 56.049389 0.62 59.513683 0.223 59.517536 0.19 67.017693 0.913 68.04937 0.349 70.028618 0.583 72.044281 0.941 74.059898 1.083 75.022873 0.219 80.049416 0.152 83.012344 0.181 84.044342 1.326 91.05407 0.501 94.065033 0.214 95.049309 0.136 96.04422 1.026 98.059967 0.441 100.039154 0.161 101.038551 0.293 102.046272 2.638 115.054146 3.277 116.048988 0.125 116.052025 0.116 116.061951 1.377 117.05687 0.11 119.049026 0.66 120.044975 0.18 122.059746 0.428 124.039253 0.808 125.015175 0.768 126.054947 0.271 127.054047 0.124 128.049591 0.675 128.062027 1.075 129.044708 0.867 129.056229 0.147 129.069839 0.325 133.065247 0.147 137.015244 8.305 138.010834 0.284 138.055023 0.225 138.994553 1.29 140.026199 0.817 140.049667 0.73 141.010406 0.217 141.069611 0.2 142.040894 0.29 142.06517 9.892 142.077194 0.472 143.073013 5.719 144.056763 0.17 145.065155 0.316 146.059937 0.423 148.039352 1.046 149.015289 14.841 151.03093 1.197 153.069916 0.128 154.065216 0.114 154.077682 0.17 155.025864 1.145 155.060226 0.152 155.073334 0.167 156.044266 0.448 156.080826 1.203 157.051987 0.362 157.088593 0.906 159.044403 0.141 160.075836 1.194 163.015411 0.112 163.031052 2.365 164.026443 0.939 165.010361 14.49 165.04509 0.312 166.050049 0.285 167.073273 0.224 167.081772 0.394 168.056641 0.116 168.081131 0.194 169.088913 0.281 170.060257 14.485 171.044113 0.529 171.068008 0.305 172.097061 0.86 173.525192 0.269 173.531403 0.155 175.031342 0.593 176.034531 5.75 177.010483 1.658 177.033646 0.183 178.042084 7.08 179.02623 0.127 179.073425 0.121 180.06485 0.269 180.081268 0.598 181.065018 0.117 181.088898 1.262 183.020981 0.637 183.068115 0.157 184.075974 3.176 185.083847 1.678 187.031555 0.116 189.010452 0.328 189.04689 0.188 190.04187 0.384 191.026215 0.363 192.021515 0.351 192.057755 1.298 194.03746 0.154 194.097076 0.126 196.075943 1.185 197.083878 1.345 198.091705 0.456 202.042938 0.264 202.086548 3.616 203.027267 0.148 203.049408 0.194 204.022507 0.172 204.057846 1.775 205.991913 0.21 206.036987 32.411999 206.071793 0.164 207.068298 0.194 208.060806 7.898 209.062927 0.134 209.083984 1.003 210.092117 0.11 211.052124 0.119 212.071045 0.479 213.078766 2.993 214.042389 0.619 215.026962 0.129 215.050507 0.17 216.057983 0.462 217.028458 0.11 218.037323 0.484 218.074066 0.11 219.022141 0.118 220.052811 19.709 223.084671 0.139 224.071396 1.199 224.108749 0.127 225.079208 0.998 226.087067 0.446 230.036697 0.273 230.076584 0.294 230.081711 1.873 231.045013 0.238 231.069153 0.476 232.053116 3.854 233.060806 1.348 234.068573 0.505 236.070663 0.147 238.006088 0.628 238.017838 0.452 238.063141 100.0 238.087738 0.145 238.107071 0.586 238.120026 0.648 240.102448 0.524 242.037857 0.462 243.045288 0.367 244.053314 0.778 245.084824 0.114 246.032684 0.122 246.067917 0.12 248.018127 0.14 248.047638 7.264 248.074478 0.118 251.097046 0.269 252.065826 0.251 252.102448 0.382 258.066559 0.196 258.112823 0.176 259.075958 0.247 260.026337 0.308 260.047852 2.59 261.05545 0.258 262.063751 0.125 266.058136 0.261 270.032501 0.623 276.079041 0.207 278.092285 0.198 286.063385 0.81 288.024261 0.622 288.044128 0.531 294.011536 0.247 294.089569 34.938999 294.166962 0.262 295.108002 0.805 303.089874 1.819 306.054352 0.385 316.073578 0.295 320.066681 1.29 331.085083 0.286 334.084595 2.108 346.083466 0.265 348.084137 0.291 360.099976 0.63 377.126465 3.925 392.125336 0.4 409.137512 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010133737 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133737 SCANS=4013 42.033791 17.909 43.018005 0.784 44.049427 72.113998 44.051651 2.339 44.05267 1.419 55.054176 1.103 56.049389 4.175 67.017693 6.15 68.04937 2.352 70.028618 3.929 72.044235 6.344 74.059868 7.299 75.022873 1.479 80.049416 1.025 83.012344 1.219 84.044281 3.69 91.05407 3.378 94.065033 1.445 95.049309 0.917 96.04422 6.91 98.059967 2.974 100.039154 1.085 101.038551 1.978 102.046272 17.771999 115.054146 22.080999 116.048988 0.844 116.052025 0.782 116.061951 9.279 117.05687 0.741 119.049026 4.449 120.044975 1.211 122.059746 2.882 124.039253 5.445 125.015175 5.173 126.055 1.827 127.054047 0.835 128.049591 4.546 128.062027 7.243 129.044708 5.84 129.056229 0.993 129.069839 2.191 133.065247 0.988 137.015244 55.960999 138.010834 1.916 138.055023 1.519 138.994553 8.69 140.026199 5.507 140.049667 4.916 141.010406 1.464 141.069611 1.349 142.040894 1.956 142.065155 66.654999 142.077194 3.177 143.072998 38.533001 144.056763 1.148 145.065155 2.13 146.059937 2.853 148.039352 7.049 149.015274 100.0 151.03093 8.064 153.069916 0.86 154.065216 0.771 154.077682 1.146 155.025833 7.713 155.060226 1.024 155.073334 1.126 156.044266 3.018 156.080826 8.106 157.051987 2.439 157.088593 6.107 159.044403 0.948 160.075806 8.043 163.015411 0.756 163.031006 15.935 164.026443 6.327 165.010361 97.635002 165.04509 2.1 166.050049 1.918 167.073273 1.508 168.056641 0.781 168.081131 1.31 169.088913 1.895 170.060272 97.598999 171.044113 3.562 171.068008 2.053 173.531403 1.046 175.031342 3.994 176.034531 38.747002 177.010513 11.172 177.033646 1.234 178.042084 47.705002 179.02623 0.855 179.073425 0.818 180.06485 1.813 180.081268 4.032 181.065018 0.787 181.088898 8.5 183.020981 4.295 183.068115 1.058 184.076035 21.402 185.083832 11.304 187.031555 0.782 189.010452 2.209 189.04689 1.269 190.04187 2.589 191.026215 2.449 192.021515 2.368 192.057693 8.745 194.03746 1.038 194.097076 0.847 196.075943 7.981 197.083878 9.062 198.091705 3.072 202.042938 1.781 202.086609 2.712 203.027267 0.998 203.049408 1.306 204.022507 1.156 204.057846 11.958 206.037201 46.294998 206.071793 1.106 207.068298 1.305 208.060928 49.951 209.062927 0.901 209.083984 6.757 210.092117 0.741 211.052124 0.804 212.07106 2.326 213.07901 5.034 214.042389 4.172 215.026962 0.87 215.050507 1.148 216.057983 3.11 217.028458 0.741 218.037323 3.259 218.074066 0.743 219.022141 0.793 220.052994 59.847 223.084671 0.937 224.071381 8.081 224.108749 0.856 225.079208 6.722 226.087067 3.003 230.036697 1.837 230.076584 1.979 231.045013 1.603 231.069153 3.209 232.053146 25.966 233.060806 9.085 234.068573 3.404 236.070663 0.99 238.063141 1.392 238.087738 0.979 240.102448 3.528 242.037857 3.111 243.045288 2.472 244.053162 5.244 245.084824 0.767 246.032684 0.821 246.067917 0.809 248.048141 9.577 248.074478 0.792 251.095932 1.812 252.065826 1.69 252.102448 2.573 258.066559 1.322 259.075623 0.911 260.026337 2.078 260.047943 17.451 261.05545 1.738 262.063751 0.843 270.032501 4.199 276.079102 1.067 286.063049 1.307 288.025482 2.049 306.054352 2.596 334.085785 1.497 END IONS BEGIN IONS TITLE=CCMSLIB00010133738 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133738 SCANS=4014 42.033932 0.512 44.04953 13.309 72.044533 0.333 74.059952 0.837 84.044365 2.836 126.054871 0.388 137.015228 1.665 142.065216 2.922 143.073059 1.819 149.015549 2.246 155.025986 0.618 160.076019 0.413 163.031281 0.922 165.010376 7.443 167.081772 0.842 170.060257 18.796 172.097061 1.838 177.010376 0.925 178.042053 5.097 184.075851 2.618 185.084045 0.377 192.058243 0.329 202.086563 7.73 205.991913 0.448 206.036972 69.287003 208.060745 16.884001 212.070999 1.024 213.078751 6.398 220.05278 42.132 224.071487 0.408 230.081696 4.003 232.05275 0.583 238.006317 0.638 238.063278 100.0 238.107086 0.519 238.120071 0.657 244.054001 0.372 248.047623 15.529 251.098328 0.501 258.112396 0.377 259.076141 0.528 260.047485 1.401 266.058289 0.558 276.078979 0.443 278.092285 0.423 286.063538 1.732 288.023163 1.33 288.044128 1.136 294.089844 30.705999 295.108185 1.72 303.089966 3.889 316.073578 0.631 320.065796 1.374 331.08548 0.609 334.084381 4.507 360.100037 1.297 377.126831 4.598 END IONS BEGIN IONS TITLE=CCMSLIB00010133739 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133739 SCANS=4015 44.049541 3.954 59.513683 0.223 59.517536 0.19 74.059975 0.141 84.044357 0.548 142.065338 0.196 143.073349 0.15 149.015778 0.137 165.010376 0.906 170.060242 2.961 172.097046 0.724 173.525192 0.269 178.042084 0.723 184.07547 0.145 202.086487 1.942 206.036926 13.848 208.060623 2.678 212.071106 0.217 213.078659 1.28 220.052658 6.111 230.081757 0.88 238.005981 0.628 238.017838 0.452 238.06308 100.0 238.107071 0.586 238.12001 0.648 248.018127 0.14 248.047455 3.593 258.113281 0.166 266.057892 0.188 286.063049 0.211 288.025452 0.275 294.011536 0.247 294.089478 34.938999 294.166962 0.262 295.107391 0.229 303.0896 0.538 320.067139 1.29 331.084686 0.286 334.085266 0.231 346.083466 0.265 348.084137 0.291 360.099945 0.63 377.126251 3.925 392.125336 0.4 409.137512 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010133740 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133740 SCANS=4016 51.022953 9.193 53.038612 0.997 56.049522 3.723 58.27235 0.23 61.910942 0.582 61.915028 0.681 65.038559 0.235 77.038521 2.84 78.046356 0.826 79.054184 3.424 83.029114 0.24 90.046371 1.728 91.054199 0.568 95.049088 11.203 105.04467 1.717 106.065079 28.408001 111.047829 0.756 116.049492 0.274 117.057251 10.999 117.069832 0.277 118.041252 0.997 118.065002 0.218 119.08535 0.349 121.05217 0.291 127.042702 0.43 130.06514 0.73 132.068237 0.776 133.052139 0.315 134.060013 0.213 144.044388 1.207 145.052155 34.259998 145.054718 0.507 145.058868 0.285 145.087692 0.338 146.060028 0.264 147.091644 6.593 149.047089 3.623 149.7099 0.287 149.712601 0.644 149.71582 2.035 149.718307 0.897 149.720505 0.282 150.046371 0.277 158.060242 0.369 162.018585 0.214 162.055099 0.419 172.062469 0.31 173.515549 0.491 173.5186 0.784 173.52388 1.048 173.526932 0.312 173.530075 0.459 173.533066 0.472 177.042145 1.463 187.086502 0.796 189.10228 1.591 196.075684 0.356 200.058014 1.838 215.081818 9.648 217.110077 4.756 222.078827 0.306 223.086655 0.74 233.03746 0.573 233.078278 0.807 233.081055 0.443 233.092194 100.0 233.103226 0.415 233.105881 0.647 242.085556 0.544 243.092743 0.345 249.101578 0.47 250.073563 0.633 251.081467 0.525 255.06955 0.448 269.073914 0.311 270.080078 47.306 271.078613 0.224 271.087921 50.442001 281.072052 0.425 297.067261 11.587 309.104248 0.524 325.133453 0.567 337.097992 0.392 342.137573 4.01 343.145233 6.451 351.113586 1.585 470.137634 1.92 485.161407 14.754 542.194458 0.917 557.219299 33.433998 END IONS BEGIN IONS TITLE=CCMSLIB00010133741 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133741 SCANS=4017 56.049522 1.944 61.910942 0.631 61.915028 0.738 106.065079 9.115 119.08535 0.378 130.06514 0.791 132.068298 0.841 145.0522 32.134998 145.087692 0.367 147.091675 7.143 149.047165 1.756 158.060242 0.4 162.055313 0.454 172.062469 0.335 173.515549 0.531 173.5186 0.85 173.530075 0.497 173.533066 0.511 177.042221 1.585 187.086502 0.862 189.10228 1.724 200.057953 1.991 215.081924 6.263 217.110092 5.153 233.03746 0.621 233.092178 100.0 242.085556 0.59 249.101578 0.51 250.073563 0.685 255.06955 0.486 269.073914 0.337 270.080078 51.251999 271.087982 54.648998 281.072052 0.46 297.067261 12.553 309.104248 0.568 325.133453 0.614 337.097992 0.425 342.137573 4.345 343.145203 6.989 351.113586 1.717 470.137634 2.08 485.161407 15.985 542.194458 0.993 557.219299 36.223 END IONS BEGIN IONS TITLE=CCMSLIB00010133742 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133742 SCANS=4018 56.049522 3.359 106.065094 15.756 119.08535 0.653 130.06514 1.368 132.068298 1.454 145.0522 55.547001 145.087692 0.634 147.09166 12.347 149.047165 3.035 158.060242 0.692 162.055313 0.785 172.062469 0.58 173.530075 0.859 177.042221 2.74 187.086502 1.49 189.102386 2.98 200.057953 3.442 215.08197 8.906 217.110077 8.907 233.092224 100.0 242.085556 1.019 249.101578 0.881 250.073563 1.185 255.06955 0.839 269.073914 0.582 270.080078 88.589996 271.087982 94.461998 281.072052 0.796 297.0672 21.698 309.104248 0.982 337.097992 0.734 342.137604 4.621 343.144775 2.677 351.113586 2.968 470.136871 2.535 485.161377 2.888 END IONS BEGIN IONS TITLE=CCMSLIB00010133743 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133743 SCANS=4019 61.910942 1.741 61.915028 2.036 173.515549 1.467 173.533066 1.412 233.091812 2.23 485.161682 1.653 557.219421 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133744 PEPMASS=557.219 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=MCE-DRUG NAME=Ningetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(F)c(Oc3ccnc4cc(OCC(C)(C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) INCHIAUX=VQYYQSZNRVQLIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133744 SCANS=4020 106.064972 1.343 145.052155 1.095 147.091766 1.774 173.5186 0.85 189.102127 1.225 215.081879 6.263 217.110229 0.495 233.03746 0.621 233.092163 100.0 270.080139 9.683 271.087982 24.354 297.067444 4.399 325.133453 0.614 342.137543 4.345 343.145294 6.989 470.138153 2.08 485.161407 15.985 542.194458 0.993 557.218445 4.482 END IONS BEGIN IONS TITLE=CCMSLIB00010133745 PEPMASS=425.103 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=MCE-DRUG NAME=Zibotentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133745 SCANS=4021 40.125774 0.271 41.026081 0.944 41.038666 0.279 42.033901 9.984 43.017914 0.131 43.029144 2.254 44.036976 0.273 47.232292 0.257 52.018219 0.962 53.026035 0.776 54.033859 6.833 55.02911 0.355 55.041698 1.662 56.013153 0.132 56.049496 7.178 57.04475 1.18 57.05732 0.535 58.028751 0.228 63.022915 0.171 65.026001 0.407 66.021187 0.182 66.033813 2.24 67.029007 2.915 67.041634 1.392 68.036873 0.334 68.049446 1.802 69.008308 0.828 69.044701 5.693 69.057243 0.205 70.028725 2.82 70.065094 0.396 75.022926 0.138 79.029099 0.158 80.036835 0.584 81.044685 2.222 82.028748 0.187 82.052513 5.182 83.060333 7.382 87.022919 0.169 89.038536 0.161 92.036888 1.561 93.044708 1.267 94.039909 0.25 94.052505 5.119 95.048538 0.13 95.060371 0.242 96.055595 21.464001 96.059265 0.237 97.03965 3.175 98.047417 0.407 106.040085 0.184 108.055611 1.265 109.039635 0.596 109.063423 10.7 110.071251 43.631001 110.073349 0.167 110.075699 0.387 110.078194 0.502 111.05526 3.191 111.079063 10.551 112.063072 1.21 113.038574 0.266 113.070747 0.12 120.055679 0.692 121.063385 2.15 122.047447 1.994 124.050545 2.287 125.058426 0.671 126.046387 0.222 126.066139 0.797 129.057327 0.261 138.066193 15.559 138.068832 0.225 139.048676 0.551 139.054245 0.582 139.073975 100.0 139.076599 0.728 139.080368 0.417 139.083038 2.094 139.093994 0.846 139.099091 0.707 139.106476 0.349 140.0495 0.764 140.081741 0.808 141.057098 0.362 141.065735 0.472 149.703049 0.398 149.713303 0.512 149.716904 0.689 149.719711 0.283 149.729294 0.469 152.049484 0.336 153.057358 7.124 154.065109 3.601 155.072906 0.787 156.044189 0.133 166.065353 0.628 167.060547 0.343 167.073166 3.537 168.068268 0.819 169.075974 0.18 170.059937 0.269 173.518295 0.335 173.521835 0.237 173.523941 0.486 173.526688 0.494 179.060715 1.744 180.044769 2.006 181.052567 0.993 181.07634 1.16 182.060364 15.118 182.081085 0.38 192.068237 0.141 194.071289 0.268 195.055298 0.737 197.071121 0.511 201.077255 0.575 205.076004 0.183 206.071411 0.242 208.087097 0.133 209.071259 0.255 210.066116 0.275 211.086578 0.516 218.071396 0.262 220.087097 0.189 222.06665 1.778 223.074341 2.359 224.082199 2.428 232.087097 0.388 234.089966 0.225 235.07399 0.184 236.082397 1.215 237.090027 16.059 244.005981 0.337 244.087082 0.207 245.082397 0.158 248.081284 0.141 259.098236 0.29 260.081696 0.155 262.084991 0.332 263.092865 0.21 277.108734 0.283 286.029755 0.338 286.109283 0.276 287.092682 0.264 288.04361 0.423 301.109039 0.41 302.060211 0.724 302.103851 0.368 305.103668 0.786 318.135345 1.552 329.115173 0.265 334.129852 0.169 344.114075 0.479 361.140961 10.018 425.103119 15.096 END IONS BEGIN IONS TITLE=CCMSLIB00010133746 PEPMASS=425.103 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=MCE-DRUG NAME=Zibotentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133746 SCANS=4022 40.125774 0.271 42.033852 0.483 47.232292 0.257 54.033829 0.333 55.041721 0.268 56.049454 1.148 66.033867 0.253 67.028961 2.915 67.041588 0.324 68.049355 0.313 69.044464 0.382 80.036819 0.584 81.044617 0.672 82.052467 1.732 83.060242 2.247 92.037003 0.307 93.044701 0.428 94.052483 5.119 95.060448 0.242 96.055542 8.5 97.039749 0.612 98.047409 0.25 108.055611 0.556 109.039627 0.596 109.063393 10.7 110.071228 43.631001 110.078194 0.502 111.055283 2.243 111.079048 10.086 112.063042 1.122 120.055756 0.692 121.063339 2.15 122.04747 1.994 124.050537 2.178 125.058426 0.671 126.066147 0.797 138.066193 13.692 139.048676 0.551 139.073944 100.0 139.083038 2.094 139.093994 0.846 139.099091 0.707 139.106476 0.349 140.049667 0.312 140.08168 0.808 141.057098 0.362 149.703049 0.398 149.715042 0.269 149.729294 0.469 153.057404 4.511 154.064972 1.712 155.072906 0.787 166.065353 0.628 167.060547 0.343 167.073181 3.537 168.068314 0.819 170.059921 0.269 173.518295 0.335 173.522858 0.416 173.527359 0.494 179.06076 1.744 180.0448 2.006 181.052567 0.993 181.076447 1.16 182.060364 15.118 182.081085 0.38 195.055328 0.737 197.071213 0.511 201.077316 0.575 209.071259 0.255 211.086578 0.516 222.066711 1.778 223.074341 2.359 224.082199 2.428 236.082458 1.215 237.090027 16.059 244.005981 0.337 259.098572 0.29 286.029755 0.338 286.109467 0.276 287.092285 0.264 288.04361 0.423 301.109314 0.41 302.060211 0.724 305.103607 0.671 318.135864 0.947 329.115509 0.265 344.114014 0.479 361.140991 10.018 425.103119 15.096 END IONS BEGIN IONS TITLE=CCMSLIB00010133747 PEPMASS=425.103 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=MCE-DRUG NAME=Zibotentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133747 SCANS=4023 42.033852 1.084 54.033829 0.749 55.041721 0.602 56.049454 2.578 66.033867 0.567 67.028961 6.547 67.041588 0.727 68.049355 0.702 69.044464 0.857 80.036819 1.31 81.044617 1.51 82.052467 3.888 83.060242 5.045 92.037003 0.69 93.044701 0.961 94.052483 11.495 95.060448 0.544 96.055534 19.087 97.039749 1.374 98.047409 0.562 108.055611 1.248 109.039627 1.337 109.063393 24.027 110.071228 97.977997 110.078194 1.128 111.055275 5.037 111.079048 22.65 112.063042 2.519 120.055756 1.553 121.063339 4.829 122.04747 4.479 124.050537 4.89 125.058464 0.648 126.066147 1.273 138.066223 30.746 139.07402 100.0 139.099335 0.797 140.049667 0.7 140.081833 0.826 141.057098 0.812 153.057404 10.13 154.064972 3.845 155.072906 1.766 166.065353 1.411 167.060547 0.769 167.073181 7.943 168.068314 1.838 170.059921 0.604 173.527359 1.109 179.06076 3.917 180.0448 4.504 181.052567 2.23 181.076447 2.604 182.060349 33.948002 182.081085 0.854 195.055328 1.654 197.071213 1.148 201.077316 1.291 209.071259 0.573 211.086578 1.159 222.066833 3.993 223.074432 3.825 224.082245 1.036 236.082458 2.729 237.090149 3.702 244.005981 0.756 259.098572 0.651 286.109467 0.619 301.109314 0.921 318.136444 1.946 END IONS BEGIN IONS TITLE=CCMSLIB00010133748 PEPMASS=425.103 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=MCE-DRUG NAME=Zibotentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133748 SCANS=4024 40.125774 0.271 67.028938 0.512 96.055649 0.324 109.063377 1.139 110.071213 4.002 111.055321 0.423 111.079048 1.03 125.058472 0.671 126.066193 0.797 138.066147 5.784 139.048645 0.551 139.073929 100.0 139.083038 2.094 139.093994 0.846 139.098969 0.707 139.106476 0.349 140.081757 0.808 173.518295 0.335 182.060776 0.593 222.066376 0.64 223.074265 2.359 224.082123 2.428 237.090012 16.059 286.029755 0.338 287.092285 0.264 288.04361 0.423 302.060486 0.724 305.103607 0.671 318.135315 0.947 329.115509 0.265 344.114014 0.479 361.1409 10.018 425.103088 3.05 END IONS BEGIN IONS TITLE=CCMSLIB00010133749 PEPMASS=425.103 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=MCE-DRUG NAME=Zibotentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133749 SCANS=4025 47.232292 0.52 110.071175 0.94 125.058296 0.705 126.066032 0.627 138.066147 7.801 139.048737 0.566 139.073914 100.0 140.081467 1.025 149.703049 0.805 149.715042 0.544 149.729294 0.949 173.522858 0.842 224.082397 1.64 237.090042 12.672 302.059784 1.024 361.141144 14.219 425.103119 30.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010133750 PEPMASS=439.188 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=MCE-DRUG NAME=Sotrastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133750 SCANS=4026 42.033844 5.679 42.458447 0.423 44.049526 0.79 48.796906 1.324 48.799706 2.159 56.049393 1.29 57.04454 1.065 58.065002 11.719 70.064987 2.031 72.080574 0.902 82.064934 1.837 84.080505 21.917999 85.075729 0.791 91.054276 0.458 106.065033 0.418 115.054115 2.278 116.049217 0.672 117.057114 0.7 118.064964 4.761 119.060081 1.554 119.085365 1.849 120.080406 1.755 130.064896 1.552 132.068024 1.319 132.08075 1.092 140.049408 0.656 142.065002 2.761 143.060287 3.384 145.075912 7.336 149.695496 0.398 149.703735 0.539 149.70813 0.612 149.711243 0.811 149.71315 1.562 149.717072 2.987 149.719772 0.676 149.722336 0.553 149.726318 0.697 155.060257 0.423 158.057434 0.724 158.071121 11.45 159.078888 1.881 160.086899 3.392 166.052765 0.603 167.060318 0.936 168.055542 0.545 168.080246 1.056 169.076355 1.283 170.071289 3.971 171.05542 0.56 173.513443 0.697 173.523239 1.529 173.525909 1.375 173.529022 1.3 185.070999 1.707 186.066193 0.699 188.081711 1.318 194.07132 5.538 195.078979 0.74 196.08696 0.533 209.082184 0.614 212.081848 5.535 213.076935 3.646 214.065155 0.443 216.08107 0.421 221.082199 0.66 222.066132 4.86 223.050323 6.967 237.065857 0.532 237.076889 6.131 238.061081 2.309 238.065567 0.426 238.097107 0.888 239.060715 0.995 241.076019 1.404 242.083923 0.453 243.092102 1.374 247.050095 0.93 253.075928 0.532 255.0914 1.341 256.086914 0.529 256.099365 0.527 263.056519 2.756 264.076691 1.149 265.072052 16.503 266.084076 1.174 267.079529 1.163 267.088287 0.794 267.091766 0.888 268.087097 5.975 269.094788 0.731 269.104797 1.643 269.107819 0.816 270.102783 3.4 271.086243 0.988 282.1026 1.941 283.098175 1.25 283.11087 0.447 284.106262 0.496 284.117615 2.221 285.113495 0.845 286.097504 4.663 291.087158 1.047 293.095276 0.457 294.102722 4.498 295.098053 1.275 295.102814 0.754 295.109558 0.465 296.081238 2.208 296.105774 1.78 296.10965 1.385 297.063171 0.869 297.066284 0.402 308.105865 0.54 309.113281 4.373 310.121643 3.003 311.12915 68.742996 312.137238 1.29 314.092834 1.098 337.107544 2.917 337.146759 1.757 339.085968 3.071 339.124237 5.716 353.103577 1.04 354.132996 1.264 365.103333 1.95 382.130127 24.853001 408.147003 0.714 439.18808 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133751 PEPMASS=439.188 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=MCE-DRUG NAME=Sotrastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133751 SCANS=4027 42.033844 5.679 44.049526 0.79 48.796906 1.324 48.799706 2.159 56.049393 1.29 57.04454 1.065 58.065002 11.719 70.064987 2.031 72.080574 0.902 82.064934 1.837 84.080505 21.917999 85.075729 0.791 115.054077 0.768 116.049065 0.672 117.057045 0.7 118.064949 4.761 119.060081 1.554 119.085068 0.878 120.080322 1.755 130.064819 1.552 132.068024 1.319 132.080811 1.092 142.064896 2.538 143.060303 3.109 145.075897 7.336 158.057434 0.724 158.071091 11.45 159.078827 1.881 160.086868 3.392 168.080246 1.056 169.076416 1.283 170.071289 3.971 173.513443 0.697 173.529022 1.3 185.07106 1.707 186.066193 0.699 188.081711 1.318 194.071381 2.576 212.081802 5.535 213.076797 3.646 222.066055 4.86 223.050308 6.967 237.076477 6.131 238.061066 2.309 238.097107 0.888 241.075287 0.848 243.092285 1.374 247.050095 0.93 255.091232 1.341 263.056519 2.756 264.076691 1.149 265.07193 16.503 267.088287 0.794 268.087158 5.101 269.104797 1.643 270.102631 3.4 271.085815 0.988 282.102356 1.941 283.098175 1.25 284.11676 2.221 285.113495 0.845 286.097412 4.663 291.087158 1.047 294.102661 4.498 295.102814 0.754 296.081055 2.208 296.10965 1.385 297.063171 0.869 309.112823 4.373 310.121704 3.003 311.129089 68.742996 312.137238 1.29 314.092834 1.098 337.10733 2.917 337.146759 1.757 339.085632 3.071 339.124207 5.716 353.103424 1.04 354.132996 1.264 365.103088 1.95 382.130005 23.122 408.147003 0.714 439.18808 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133752 PEPMASS=439.188 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=MCE-DRUG NAME=Sotrastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133752 SCANS=4028 42.033844 8.261 44.049526 1.15 56.049393 1.876 57.04454 1.549 58.065002 17.047001 70.064987 2.954 72.080574 1.312 82.064934 2.672 84.080566 31.884001 85.075729 1.151 115.054077 1.117 116.049065 0.978 117.057045 1.019 118.064949 6.926 119.060081 2.261 120.080322 2.554 130.064819 2.258 132.068024 1.918 132.080811 1.589 142.064896 3.692 143.060303 4.523 145.075897 10.672 158.057434 1.053 158.071091 16.657 159.078827 2.736 160.086868 4.934 168.080246 1.536 169.076416 1.866 170.071289 5.776 173.513443 1.013 173.528809 1.642 185.07106 2.483 186.066193 1.017 188.081711 1.918 194.071381 3.747 212.081802 8.051 213.076797 5.304 222.066055 7.07 223.050308 10.134 237.076477 8.919 238.061066 3.359 238.097107 1.292 241.075287 1.233 243.092285 1.999 247.050095 1.353 255.091232 1.951 263.056519 4.009 264.076691 1.672 265.07193 24.006001 267.088287 1.155 268.087158 7.42 269.104797 2.39 270.102631 4.946 271.085815 1.437 282.102356 2.823 283.098175 1.819 284.11676 3.231 285.113495 1.23 286.097412 6.784 291.087158 1.523 294.102661 6.544 295.102814 1.096 296.081055 3.212 296.10965 2.014 297.063171 1.265 309.112823 6.362 310.121704 4.369 311.129089 100.0 312.137238 1.877 314.092834 1.597 337.10733 4.243 337.146759 2.556 339.085632 4.467 339.124207 8.315 353.103424 1.513 354.132996 1.839 365.103088 2.837 382.129791 33.634998 408.147003 1.039 END IONS BEGIN IONS TITLE=CCMSLIB00010133753 PEPMASS=439.188 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=MCE-DRUG NAME=Sotrastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133753 SCANS=4029 48.79694 1.324 48.799797 2.159 119.085068 0.878 173.529205 1.3 382.130066 9.615 439.187988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133754 PEPMASS=439.188 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=MCE-DRUG NAME=Sotrastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133754 SCANS=4030 48.79686 1.374 48.799583 2.47 84.080032 4.408 382.130188 29.386 439.188202 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133755 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=MCE-DRUG NAME=milrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010133755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133755 SCANS=4031 42.033943 2.169 50.015133 0.603 51.022961 14.802 52.018188 0.158 52.030788 0.447 53.021614 0.238 53.038597 0.269 54.033916 0.644 54.046436 0.089 61.007271 0.466 62.015079 5.211 63.022907 14.123 64.01815 0.84 64.030731 0.226 65.02597 0.365 65.038559 2.241 67.041618 0.152 68.013359 0.146 74.015053 0.364 75.010231 0.092 75.022888 0.768 76.018166 0.187 77.038559 1.74 78.033829 1.044 78.046425 0.096 79.041634 3.305 79.054298 0.102 80.049492 0.503 81.033485 0.159 86.015076 0.233 87.010292 0.194 87.022888 0.951 88.01812 1.307 88.030708 6.364 89.026009 0.176 89.038528 22.224001 89.041077 0.233 90.033791 0.95 90.046364 2.169 91.041626 0.268 91.054184 0.345 92.04953 0.214 93.057358 1.114 94.065201 0.601 95.04911 3.135 95.060387 0.57 96.044365 3.314 99.022934 0.098 100.01812 0.1 102.033783 0.273 102.046356 0.155 103.054214 1.18 104.041298 0.196 104.049469 33.009998 104.05323 0.311 105.044724 0.613 106.065102 0.095 107.049072 0.138 111.031441 0.136 112.018196 0.111 113.026001 0.14 113.038551 1.104 114.033791 7.812 114.036224 0.098 114.046371 0.448 115.041618 9.557 115.043938 0.123 115.054199 9.601 115.056755 0.094 116.049454 23.247 116.051506 0.291 116.054184 0.191 117.044708 0.161 117.057289 5.236 117.059807 0.094 118.028633 0.19 118.052498 0.114 118.054657 0.152 118.065163 2.469 119.02404 0.274 119.04908 0.227 119.060272 0.196 123.010384 0.097 128.049393 0.6 129.044815 0.321 129.057312 0.36 130.065231 2.056 131.060516 0.216 132.044403 0.117 132.056961 0.427 132.068527 0.211 133.0522 0.648 134.060074 2.42 138.033829 0.334 139.041687 0.158 140.036942 0.154 140.049591 6.189 141.044876 0.791 141.057327 2.61 142.039047 0.147 142.046097 0.185 142.052567 31.929001 142.055069 0.364 142.058777 0.169 142.065125 5.262 143.048141 0.095 143.053741 0.239 143.060394 40.058998 143.06691 0.304 143.072586 1.169 144.044434 0.15 144.055725 0.535 144.068222 0.364 145.07608 1.745 146.059891 0.12 146.084229 0.47 149.713394 0.142 149.715744 0.28 149.717926 0.136 153.044662 0.1 155.060425 1.32 156.068344 0.785 157.052277 0.342 157.061676 0.174 157.076218 3.131 158.060257 0.63 159.055481 0.464 165.044785 0.177 166.05278 1.296 167.047806 0.101 167.060669 6.431 168.055511 0.646 168.068634 4.237 169.063354 1.046 169.076538 3.187 170.059235 0.149 170.071976 0.256 171.055588 1.679 173.518295 0.233 173.523026 0.154 173.525772 0.167 181.063599 0.115 182.071457 1.245 183.055496 0.309 183.079315 2.752 184.063339 0.549 184.06749 0.166 184.087112 21.872 184.096588 0.149 185.071136 2.92 191.048141 0.083 192.055756 0.178 193.06366 1.279 194.071533 0.943 195.055603 1.311 197.058777 0.261 210.066528 1.209 211.074005 0.182 212.034363 0.694 212.04393 0.53 212.082062 100.0 212.119827 0.514 212.129898 0.741 212.14325 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010133756 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=MCE-DRUG NAME=milrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010133756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133756 SCANS=4032 42.033962 2.169 53.021614 0.238 54.033936 0.644 63.02298 0.299 68.013359 0.146 78.034019 0.266 79.041718 0.752 80.04953 0.503 89.038673 1.204 90.033928 0.233 91.054245 0.345 92.049606 0.214 93.057373 1.114 94.065201 0.601 95.060387 0.57 96.044464 0.294 103.054253 0.291 104.041298 0.196 104.049561 13.402 105.044838 0.31 115.054306 2.907 116.049606 8.478 117.057434 1.866 118.028633 0.19 118.054657 0.152 118.065208 2.469 119.02404 0.274 119.060272 0.196 128.04921 0.315 129.045334 0.187 129.057358 0.36 130.065292 2.056 131.060638 0.216 132.068527 0.211 134.060226 1.568 140.049683 6.189 141.045532 0.189 141.057541 0.524 142.039047 0.147 142.052734 6.889 142.065338 2.084 143.060532 15.538 143.071457 0.601 144.044525 0.15 144.055832 0.39 144.068375 0.302 145.076202 1.616 146.084229 0.47 155.060593 0.657 156.068451 0.785 157.061676 0.174 157.076294 3.131 158.060257 0.63 159.055481 0.464 166.052826 1.296 167.060699 6.431 168.055435 0.646 168.068649 4.237 169.063141 1.046 169.076553 3.187 170.059235 0.149 170.071976 0.256 171.055588 1.679 173.518295 0.233 173.525558 0.167 182.071503 0.493 183.079468 1.03 184.06749 0.166 184.087326 7.111 185.07132 1.173 193.063766 0.955 194.071671 0.943 195.055603 1.311 197.058777 0.261 210.066528 1.209 211.074005 0.182 212.034363 0.694 212.04393 0.53 212.082062 100.0 212.119827 0.514 212.129898 0.741 212.14325 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010133757 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=MCE-DRUG NAME=milrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010133757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133757 SCANS=4033 42.033962 13.962 54.033936 4.143 63.02298 1.923 68.013359 0.943 78.034019 1.71 79.041718 4.843 80.04953 3.24 89.038673 7.751 90.033928 1.497 91.054245 2.219 92.049606 1.38 93.057373 7.169 94.065201 3.868 95.060387 3.667 96.044464 1.89 103.054253 1.872 104.041298 1.259 104.049561 86.254997 105.044838 1.997 115.054306 18.709 116.049606 54.563 117.057434 12.012 118.028633 1.224 118.054657 0.981 118.065208 15.894 119.02404 1.76 119.060272 1.264 128.04921 2.026 129.045334 1.204 129.057358 2.316 130.065292 13.234 131.060638 1.393 132.068527 1.36 134.060226 10.095 140.049683 39.833 141.045532 1.218 141.057541 3.375 142.039047 0.943 142.052734 44.337002 142.065338 13.415 143.060532 100.0 143.071457 3.866 144.044525 0.966 144.055832 2.51 144.068375 1.942 145.076202 10.402 146.084229 3.023 155.060593 4.228 156.068451 5.052 157.061676 1.118 157.076294 20.152 158.060257 4.053 159.055481 2.985 166.052826 8.342 167.060699 41.389999 168.055435 4.155 168.068649 27.268 169.063141 6.733 169.076553 20.514 170.059235 0.962 170.071976 1.649 171.055588 10.806 173.525558 1.074 182.071503 3.173 183.079468 6.628 184.06749 1.07 184.087326 45.766998 185.07132 7.553 193.063766 6.148 194.071671 6.068 195.055603 8.438 197.058777 1.677 210.066528 7.782 211.074005 1.172 212.08223 99.441002 END IONS BEGIN IONS TITLE=CCMSLIB00010133758 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=MCE-DRUG NAME=milrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010133758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133758 SCANS=4034 53.021614 0.238 173.518295 0.233 212.034363 0.694 212.04393 0.53 212.082031 100.0 212.119827 0.514 212.129898 0.741 212.14325 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010133759 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=MCE-DRUG NAME=milrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010133759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133759 SCANS=4035 42.033958 12.324 54.033924 3.588 63.022797 1.174 78.033882 1.666 79.04171 4.843 80.049492 3.24 89.038673 7.751 90.033745 1.497 91.054131 1.846 92.049507 1.38 93.057343 5.834 94.065216 3.868 95.060463 3.667 96.044594 1.887 103.05426 1.854 104.049553 86.254997 105.044945 1.997 115.054283 18.709 116.049599 54.563 117.057449 12.012 118.028633 1.224 118.065201 15.894 119.02404 1.76 119.060211 1.264 128.048859 1.589 129.045334 1.204 129.057358 2.316 130.065277 13.234 131.060593 1.393 132.068481 1.36 134.060226 10.095 140.049667 39.66 141.045334 1.218 141.057556 3.375 142.039047 0.943 142.052734 44.337002 142.065323 13.049 143.060516 100.0 143.071716 3.866 144.055923 2.51 144.068542 1.483 145.076202 10.402 146.084183 3.023 155.060654 4.193 156.068405 5.052 157.076294 20.152 158.060257 4.053 159.055496 2.985 166.052841 8.342 167.060684 41.389999 168.055511 3.976 168.068665 22.667999 169.06311 6.733 169.076553 20.514 170.059235 0.962 170.072083 1.516 171.055557 10.806 173.524689 1.034 182.071564 3.173 183.079437 6.628 184.087311 45.766998 185.071259 7.553 193.063721 5.174 194.071655 6.068 195.055573 8.438 197.058578 1.573 210.066574 7.781 211.073914 1.172 212.08223 99.441002 END IONS BEGIN IONS TITLE=CCMSLIB00010133760 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133760 SCANS=4036 41.038609 0.226 42.033859 0.295 50.015141 0.126 51.022945 0.407 52.018093 0.244 53.038574 2.09 54.033718 4.482 55.041557 1.605 56.027565 0.167 56.031025 0.258 62.015068 0.644 63.022888 3.928 64.01815 0.369 65.038521 0.461 67.041588 0.176 68.036804 0.142 68.04937 2.273 69.044449 0.92 74.015045 0.142 75.02285 0.15 76.030693 0.203 77.038544 0.221 78.046326 0.404 80.049377 5.431 81.038048 0.292 81.044472 58.418999 81.049927 1.513 81.052673 1.173 81.056961 4.838 81.061981 0.155 82.045845 0.324 82.052284 70.764 82.057854 1.447 82.06089 1.238 82.06356 0.673 82.066849 0.275 83.060188 0.254 88.018097 0.127 89.03849 8.786 90.03373 0.443 93.044624 0.131 94.065056 0.202 95.04908 1.446 95.060257 9.754 99.055038 0.381 102.046318 0.673 103.054115 1.077 105.044685 0.206 107.060242 3.809 108.068031 5.254 113.038414 0.078 115.054138 1.626 116.04937 11.259 116.051659 0.136 116.054153 0.109 121.075752 0.568 126.04631 0.457 127.054146 0.249 128.049469 0.186 128.061981 4.244 129.069794 5.124 130.065048 2.13 140.04953 0.294 141.05719 0.108 142.064972 1.019 145.064743 0.287 146.059937 0.069 149.713959 0.127 149.71611 0.223 154.065125 0.199 155.060257 0.318 155.0728 0.119 156.080688 4.45 196.087021 0.22 224.066711 0.642 224.07724 0.562 224.118484 100.0 224.158569 0.499 224.170715 0.675 224.185364 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010133761 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133761 SCANS=4037 52.018093 0.244 54.033703 4.482 55.041553 1.605 56.027565 0.167 56.031025 0.258 68.049271 1.013 69.044449 0.92 80.049255 0.393 81.038048 0.292 81.044464 58.418999 81.049927 1.513 81.052673 1.173 81.056282 1.864 81.061981 0.155 82.045845 0.324 82.052277 70.764 82.057854 1.447 82.06089 1.238 82.06356 0.673 82.066849 0.275 83.060188 0.254 89.038452 0.449 94.065063 0.178 95.06012 3.762 99.055038 0.381 103.054039 0.813 107.060135 1.04 108.06797 4.694 115.054085 0.77 116.049309 5.496 121.075752 0.568 128.062119 0.486 129.069702 1.342 130.065002 1.02 140.049561 0.294 142.064972 1.019 156.080734 1.415 196.087021 0.22 224.066711 0.642 224.07724 0.562 224.118484 100.0 224.158569 0.499 224.170715 0.675 224.185364 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010133762 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133762 SCANS=4038 52.018093 0.345 54.03373 6.334 55.041561 2.268 68.049301 1.431 69.044518 0.743 80.049255 0.555 81.044556 80.154999 81.049881 1.577 81.052597 0.736 81.056564 2.634 82.052361 100.0 82.057777 2.044 82.061043 1.301 82.063568 0.952 82.066895 0.388 89.038452 0.634 94.065063 0.241 95.060234 3.641 99.055138 0.41 103.054123 1.149 107.060257 1.47 108.068085 3.448 115.054077 1.088 116.049416 7.767 121.075806 0.291 128.062119 0.686 129.069809 1.896 130.065155 1.03 140.049561 0.416 142.06514 1.341 156.08107 0.785 224.118988 1.744 END IONS BEGIN IONS TITLE=CCMSLIB00010133763 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133763 SCANS=4039 56.027565 0.167 56.031025 0.258 81.044441 3.461 82.052246 1.932 95.060097 0.254 108.068047 0.205 156.080704 0.155 224.06662 0.642 224.07724 0.562 224.118469 100.0 224.158569 0.499 224.170715 0.675 224.185364 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010133764 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133764 SCANS=4040 54.033607 2.126 55.041523 0.605 68.049156 0.541 69.044411 1.566 80.049263 0.26 81.038048 0.498 81.04438 99.468002 81.049957 2.576 81.052711 1.997 81.05574 1.671 81.061981 0.264 82.045845 0.552 82.052185 100.0 82.05793 2.412 82.060776 2.109 82.063553 0.962 82.066803 0.41 83.060188 0.432 94.065071 0.303 95.060036 6.406 99.05497 0.649 103.053719 0.368 107.059929 1.059 108.067902 7.992 115.054123 0.274 116.049179 7.509 121.075729 0.966 129.069595 2.199 130.064896 1.737 142.064819 1.734 156.080597 2.409 196.087021 0.375 224.067093 0.267 224.11853 38.173 END IONS BEGIN IONS TITLE=CCMSLIB00010133765 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133765 SCANS=4041 41.026058 0.054 41.038677 0.116 41.133575 0.473 41.13583 0.364 42.033894 1.467 43.029148 0.076 44.049595 0.063 51.022964 0.67 51.037548 0.239 52.018204 0.632 53.026012 0.24 53.038609 0.296 54.033844 0.551 55.02916 0.065 55.041668 0.152 55.054264 4.706 56.049507 0.78 65.038559 0.303 66.033783 3.354 67.029045 0.085 67.041618 0.696 67.054199 2.391 68.049438 0.981 69.044678 0.116 69.057274 0.113 69.069916 0.151 70.065102 0.145 77.038506 0.077 78.033798 0.738 79.02903 0.601 79.054268 0.16 80.036819 0.09 80.0494 0.597 81.044701 0.439 81.057228 0.378 81.069855 0.166 82.065041 2.558 83.072922 0.295 84.080719 0.354 91.054237 0.216 93.044685 2.64 93.057327 0.071 93.069885 0.288 94.052505 1.315 94.065086 0.344 95.049118 0.224 95.060326 7.41 95.085442 0.475 96.04435 0.324 96.068115 0.516 96.080688 0.377 105.044685 0.092 106.052551 0.367 106.06514 0.057 107.060371 0.437 108.068092 1.031 108.080803 0.094 109.063347 0.937 109.076012 0.648 110.071243 2.285 110.083786 0.144 110.096352 0.41 111.055298 0.122 111.104324 0.512 112.111977 1.671 118.06517 0.064 119.060371 0.17 120.055656 0.059 120.068192 0.218 121.028473 0.256 121.075951 1.235 122.066002 0.109 122.071228 30.42 122.073418 0.289 122.076164 0.237 122.083572 1.564 123.078964 0.843 124.086983 0.09 130.065094 0.142 131.060394 0.09 132.055603 0.196 132.068253 0.14 133.063416 0.181 133.076004 0.207 134.060104 0.109 134.071198 2.022 134.08255 0.112 135.079041 1.286 135.091507 0.473 136.086899 4.503 136.099457 0.2 137.095093 0.134 138.066269 0.363 145.075882 0.081 146.07132 0.189 147.079102 0.51 147.091568 0.16 148.086899 6.316 149.094711 0.519 149.106888 0.11 149.714508 0.202 149.71701 0.23 150.102554 0.641 159.091782 0.458 160.08696 0.287 161.094849 0.117 162.102493 1.806 163.123215 0.372 173.517853 0.141 173.521194 0.155 173.524521 0.175 173.52713 0.144 174.102921 0.322 175.110535 0.139 176.118317 6.38 176.143539 0.057 177.126236 0.712 190.134033 0.887 202.134186 0.216 204.104843 0.363 204.114655 0.277 204.127609 0.131 204.131683 0.164 204.134033 0.901 204.138214 0.661 204.140579 0.418 204.149673 100.0 204.158508 0.531 204.160919 0.543 204.164169 0.29 204.167343 0.089 204.170486 0.069 204.18602 0.214 204.19455 0.274 205.152649 0.069 205.157333 0.26 324.171173 0.341 342.181824 1.133 370.104156 0.149 370.212921 23.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010133766 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133766 SCANS=4042 41.133575 1.027 41.13583 0.789 42.033958 0.465 55.041649 0.329 55.054272 0.273 56.049519 0.985 67.054062 0.566 68.049408 0.928 69.05722 0.246 70.065079 0.314 78.033989 0.295 80.049294 0.611 81.057175 0.821 81.069801 0.235 82.064987 5.55 83.072914 0.64 84.080719 0.767 94.052429 2.135 94.065048 0.357 95.060272 7.956 95.085274 0.432 96.068115 1.119 96.080627 0.775 107.060455 0.33 108.068077 2.238 109.063324 2.032 109.076035 0.947 110.071205 1.73 110.083786 0.312 110.096298 0.884 111.104309 1.111 112.111977 3.626 121.028488 0.555 121.07589 2.247 122.071152 16.461 122.083443 3.393 123.078964 1.829 133.075943 0.45 134.060104 0.236 134.071167 4.388 134.08255 0.243 135.079041 2.789 135.091476 1.026 136.086868 4.304 136.099457 0.435 137.095093 0.291 147.091537 0.347 148.086868 6.217 149.094696 1.125 149.106796 0.239 150.102524 1.39 159.091949 0.526 162.102493 3.918 163.123215 0.807 173.517853 0.306 173.52066 0.336 173.525192 0.358 173.527679 0.313 174.103348 0.332 176.118317 8.148 177.126236 1.545 190.134033 1.925 202.13443 0.361 204.104843 0.788 204.114655 0.6 204.127609 0.284 204.133865 1.955 204.149841 100.0 204.18602 0.465 204.19455 0.594 205.157333 0.564 324.171173 0.741 342.181824 2.459 370.104156 0.323 370.212921 50.304001 END IONS BEGIN IONS TITLE=CCMSLIB00010133767 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133767 SCANS=4043 42.033958 0.975 55.041649 0.689 55.054272 0.572 56.049519 2.064 67.054062 1.186 68.049408 1.945 69.05722 0.515 70.065079 0.658 78.033989 0.617 80.049294 1.28 81.057205 1.72 81.069801 0.492 82.064995 11.628 83.072914 1.34 84.080719 1.607 94.05246 4.474 94.065048 0.747 95.060265 16.667999 95.085274 0.905 96.068054 2.344 96.080627 1.624 107.060455 0.691 108.068024 4.688 109.063301 4.258 109.076035 1.985 110.07119 3.624 110.083893 0.654 110.096382 1.852 111.104256 2.328 112.111969 7.597 121.028389 1.163 121.075874 4.708 122.071129 34.486 122.08342 7.108 123.078979 3.832 133.075943 0.942 134.060104 0.493 134.071152 9.192 134.08255 0.508 135.078995 5.844 135.091522 2.149 136.086823 9.017 136.099503 0.911 147.091537 0.727 148.086807 13.026 149.094574 2.358 149.106796 0.502 150.102448 2.912 159.091949 1.102 162.102417 8.208 163.123001 1.691 173.521408 0.703 174.103348 0.696 176.118179 17.07 177.1259 2.288 190.133789 4.033 202.134506 0.756 204.149475 100.0 204.194504 0.875 342.179047 0.597 END IONS BEGIN IONS TITLE=CCMSLIB00010133768 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133768 SCANS=4044 41.133575 2.041 41.13583 1.569 173.517853 0.609 173.527679 0.622 204.127609 0.565 204.149948 22.91 324.171173 1.472 370.104156 0.643 370.21286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133769 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133769 SCANS=4045 81.057098 0.29 82.064972 1.745 94.052338 0.703 95.060287 3.087 96.068237 0.533 108.068199 0.845 109.063362 1.542 110.071251 0.653 110.083649 0.255 110.096161 0.523 111.104378 0.933 112.111992 1.339 121.028664 0.305 121.075928 0.811 122.071236 5.232 122.083534 0.914 123.078896 0.479 134.071243 1.157 135.079102 1.888 135.091309 0.305 136.087036 1.3 136.09938 0.276 137.095093 0.291 148.087006 2.136 149.09491 0.65 150.102676 0.647 162.102783 0.913 163.123489 0.62 173.519791 0.292 173.525192 0.358 176.118591 4.021 177.126465 1.545 190.134415 1.286 202.134338 0.253 204.104843 0.788 204.114655 0.6 204.133865 1.955 204.150009 100.0 204.18602 0.465 204.19458 0.594 205.157333 0.564 342.182159 2.459 370.213898 3.472 END IONS BEGIN IONS TITLE=CCMSLIB00010133770 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133770 SCANS=4046 42.033958 0.975 55.041649 0.689 55.054272 0.572 56.049519 2.064 67.054062 1.186 68.049408 1.945 69.05722 0.515 70.065079 0.658 78.033989 0.617 80.049294 1.28 81.057205 1.72 81.069801 0.492 82.065002 11.628 83.072914 1.34 84.080719 1.607 94.052483 4.474 94.065048 0.747 95.06028 16.667999 95.085274 0.905 96.068054 2.344 96.080627 1.624 107.060455 0.691 108.068054 4.688 109.063301 4.258 109.076035 1.985 110.071121 3.624 110.083893 0.654 110.096382 1.852 111.104256 2.328 112.111969 7.597 121.028389 1.163 121.075874 4.708 122.071136 34.486 122.08345 7.108 123.078979 3.832 133.075943 0.942 134.060104 0.493 134.071152 9.192 134.08255 0.508 135.078995 5.844 135.091522 2.149 136.086823 9.017 136.099503 0.911 147.091537 0.727 148.086823 13.026 149.094574 2.358 149.106796 0.502 150.102448 2.912 159.091949 1.102 162.102448 8.208 163.123001 1.691 174.103348 0.696 176.118195 17.07 177.1259 2.288 190.133789 4.033 202.134506 0.756 204.14946 100.0 204.194504 0.875 342.179047 0.597 END IONS BEGIN IONS TITLE=CCMSLIB00010133771 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133771 SCANS=4047 41.133575 2.041 41.13583 1.569 173.517853 0.609 204.127609 0.565 204.149963 22.91 324.171173 1.472 370.104156 0.643 370.21283 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133772 PEPMASS=370.213 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=MCE-DRUG NAME=Pirodavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133772 SCANS=4048 81.057098 0.29 82.064972 1.745 94.052338 0.703 95.060287 3.087 96.068237 0.533 108.068199 0.845 109.063362 1.542 110.071251 0.653 110.083649 0.255 110.096161 0.523 111.104378 0.933 112.111992 1.339 121.028664 0.305 121.075928 0.811 122.071243 5.232 122.083534 0.914 123.078896 0.479 134.071243 1.157 135.079102 1.888 135.091309 0.305 136.087036 1.3 136.09938 0.276 137.095093 0.291 148.087006 2.136 149.09491 0.65 150.102676 0.647 162.102783 0.913 163.123489 0.62 173.519791 0.292 176.118652 4.021 177.126465 1.545 190.134415 1.286 202.134338 0.253 204.104843 0.788 204.114655 0.6 204.133865 1.955 204.150024 100.0 204.18602 0.465 204.19458 0.594 205.157333 0.564 342.182159 2.459 370.213898 3.472 END IONS BEGIN IONS TITLE=CCMSLIB00010133773 PEPMASS=453.177 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=MCE-DRUG NAME=Merimepodib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 INCHIAUX=JBPUGFODGPKTDW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133773 SCANS=4049 40.018234 3.095 41.038666 2.719 42.033875 2.182 43.017956 1.044 43.054256 2.441 51.022938 6.242 53.002113 1.673 53.038597 1.53 54.033855 0.736 55.017826 1.264 55.054203 1.433 63.022926 1.965 64.030685 0.865 65.038536 3.588 66.046333 2.232 67.041603 1.832 67.0541 1.681 68.013039 11.15 71.049088 44.709 71.085464 0.825 76.030685 0.954 77.038506 5.015 78.033775 0.713 79.02169 0.803 79.054161 6.051 80.049385 1.884 81.057205 2.466 81.069702 0.768 83.049263 0.838 89.038513 1.972 91.041534 0.741 91.054153 7.114 92.025597 1.716 92.0494 3.088 93.057251 8.298 93.070076 0.778 94.065025 5.08 95.049065 11.028 95.085434 0.943 96.044312 2.606 103.041557 1.091 103.054123 0.953 104.049385 13.233 105.044624 1.413 105.057213 1.37 106.065063 34.381001 106.073555 1.098 107.036491 1.418 108.080963 0.827 109.052147 1.923 110.060036 0.587 115.054184 0.766 116.049423 3.768 117.057205 1.632 118.052452 1.604 118.065025 7.403 119.036469 1.161 119.049088 1.649 119.060303 6.788 120.044281 1.455 120.0681 1.98 120.080704 0.985 121.0522 0.918 121.065247 0.747 122.060196 1.04 124.073006 0.491 124.075607 20.42 125.059486 0.483 128.049362 3.621 129.044678 1.04 130.052444 1.239 130.065063 7.786 131.036484 1.666 131.060318 1.812 131.072922 1.297 132.044327 26.535999 132.06813 9.911 133.015778 1.184 133.052124 2.876 134.059952 4.294 135.031311 0.541 136.075638 12.201 143.073029 1.207 144.044434 1.591 145.039536 0.781 145.075928 11.825 146.023529 1.883 146.047363 1.8 146.059952 10.227 146.096313 0.854 147.055161 6.78 147.067795 1.347 148.039246 1.445 148.063019 19.659 148.075714 2.178 149.047104 2.268 149.070969 4.227 149.706528 0.469 149.70961 0.556 149.712448 0.64 149.714523 2.832 149.718307 1.94 149.722275 0.583 150.054901 19.972 156.044556 1.559 158.047256 2.262 158.060104 3.43 159.031418 4.267 160.039154 0.853 160.050613 2.232 160.063171 2.351 161.070938 3.944 162.054947 28.34 162.078796 1.798 163.054276 0.592 163.086609 14.883 164.070496 2.283 165.070023 0.679 167.08165 5.749 171.05542 3.032 172.039429 4.974 173.034607 1.292 173.071075 10.367 173.521454 1.233 173.524094 1.872 173.526535 1.736 174.042282 4.149 174.055099 3.466 175.02655 2.833 176.034256 23.820999 176.057953 2.857 188.04953 0.581 189.065918 4.456 189.070023 0.46 190.04985 0.72 190.065186 1.877 190.073715 11.403 191.073074 0.925 191.081543 100.0 201.057312 0.577 201.065887 3.192 202.037552 0.499 202.049805 0.572 204.080643 0.452 216.053436 1.155 217.060944 81.456001 217.073685 0.562 220.075958 0.584 229.061172 1.395 232.075729 0.514 234.078812 1.862 235.08696 0.947 235.099228 0.6 236.095016 1.291 237.123718 31.277 248.094894 0.8 249.102509 0.769 252.089447 1.302 261.065674 1.305 262.073883 1.436 263.102997 1.163 267.112946 6.449 277.097626 2.747 278.091797 0.809 279.100616 0.849 279.112579 1.225 293.116089 0.503 294.123993 2.141 295.107605 2.498 322.118896 39.976002 339.145233 7.006 365.124542 8.33 383.135315 12.645 453.177032 13.926 END IONS BEGIN IONS TITLE=CCMSLIB00010133774 PEPMASS=453.177 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=MCE-DRUG NAME=Merimepodib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 INCHIAUX=JBPUGFODGPKTDW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133774 SCANS=4050 41.03867 3.647 43.017956 1.4 43.054249 3.274 53.002113 2.244 55.017826 1.695 55.054203 1.922 67.0541 2.255 68.013016 3.347 71.049088 59.964001 71.085464 1.107 79.02169 1.077 79.054131 3.761 81.069702 1.03 83.049263 1.124 91.054031 1.454 93.057632 1.046 93.070076 1.044 94.064972 6.814 95.048973 2.574 95.085434 1.265 104.049286 1.649 106.065071 41.825001 106.073555 1.473 108.080963 1.11 115.054184 1.027 118.06501 6.451 120.04425 1.952 120.080635 1.19 121.065247 1.002 122.060463 1.395 124.075623 21.783001 128.04924 1.906 130.065079 10.442 131.072937 1.74 132.044373 20.021999 132.068069 6.615 133.052078 3.857 134.059967 5.758 136.075607 13.651 143.073166 1.499 144.04451 1.395 145.075943 15.859 146.059937 13.717 147.054855 2.17 147.067719 1.585 148.062912 8.515 148.07576 2.921 149.07103 5.669 150.054901 26.785999 156.044678 2.091 158.046799 1.443 158.06015 4.6 159.031174 1.48 160.063171 2.332 161.070908 5.29 162.054947 25.115999 162.078812 2.411 163.086578 7.854 164.070297 1.826 167.081741 5.278 171.055542 4.067 172.039734 2.709 173.071136 13.904 173.520966 1.341 173.526489 2.329 174.040771 1.064 174.055252 3.832 176.034256 31.948 176.057709 2.906 189.065933 5.976 190.07373 15.293 191.081604 100.0 201.065903 3.588 216.053436 1.549 217.061081 49.868999 229.061172 1.871 234.07843 1.399 235.087219 1.27 236.095428 1.732 237.123749 41.948002 248.0952 1.073 252.089447 1.746 262.074005 1.926 263.102997 1.559 267.113007 8.649 277.097778 3.684 278.09082 1.085 279.112579 1.643 294.124115 2.871 295.107605 3.35 322.118896 53.616001 339.145233 9.396 365.124542 11.172 383.135315 16.959 453.177032 18.677 END IONS BEGIN IONS TITLE=CCMSLIB00010133775 PEPMASS=453.177 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=MCE-DRUG NAME=Merimepodib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 INCHIAUX=JBPUGFODGPKTDW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133775 SCANS=4051 41.03867 6.081 43.017956 2.334 43.054249 5.46 53.002113 3.742 55.017826 2.827 55.054203 3.206 67.0541 3.761 68.013016 5.581 71.049057 100.0 71.085464 1.846 79.02169 1.796 79.054131 6.272 81.069702 1.718 83.049263 1.874 91.054031 2.425 93.057632 1.745 93.070076 1.741 94.064972 11.363 95.048973 4.293 95.085434 2.109 104.049286 2.75 106.065002 69.75 106.073555 2.456 108.080963 1.851 115.054184 1.713 118.06501 10.758 120.04425 3.255 120.080635 1.985 121.065247 1.67 122.060463 2.327 124.075623 36.327 128.04924 3.178 130.065079 17.414 131.072937 2.902 132.044373 33.389999 132.068069 11.032 133.052078 6.433 134.059967 9.603 136.075607 22.764999 143.073166 2.499 144.04451 2.327 145.075943 26.448 146.059937 22.875 147.054855 3.619 147.067719 2.643 148.062912 14.199 148.07576 4.872 149.070908 8.675 150.054871 44.669998 156.044678 3.487 158.046799 2.406 158.06015 7.671 159.031174 2.467 160.063171 3.889 161.070908 8.822 162.054886 41.884998 162.078812 4.021 163.086578 13.098 164.070297 3.045 171.055542 6.783 172.039734 4.518 173.07103 19.530001 173.520966 2.236 174.040771 1.775 174.055252 6.39 176.034271 53.278999 176.057709 4.847 189.065933 9.967 190.07373 25.504 191.081436 50.32 201.065903 5.983 216.053436 2.583 217.060883 40.747002 234.07843 2.333 235.087219 2.117 236.095428 2.888 248.0952 1.79 252.089447 2.911 262.074005 3.212 267.112701 9.776 277.09787 3.13 278.09082 1.81 END IONS BEGIN IONS TITLE=CCMSLIB00010133776 PEPMASS=453.177 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=MCE-DRUG NAME=Merimepodib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 INCHIAUX=JBPUGFODGPKTDW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133776 SCANS=4052 71.04908 29.475 106.065231 10.613 149.071152 4.743 162.055344 2.438 167.081848 4.578 173.071365 5.284 173.526489 3.075 191.081665 100.0 217.061157 65.850998 237.123795 55.391998 263.102905 2.059 267.113342 5.495 295.108246 1.813 322.119049 57.464001 339.145416 12.407 365.124512 14.753 383.135376 22.393999 453.177124 24.663 END IONS BEGIN IONS TITLE=CCMSLIB00010133777 PEPMASS=453.177 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=MCE-DRUG NAME=Merimepodib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 INCHIAUX=JBPUGFODGPKTDW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133777 SCANS=4053 71.049133 47.022999 106.065193 11.444 149.07106 5.669 150.055206 2.157 162.055084 5.862 167.08168 5.278 173.071152 13.904 176.034073 2.194 191.081619 100.0 217.061111 43.598999 229.061172 1.871 237.123703 32.777 263.103088 1.525 267.113037 8.649 277.097717 3.684 279.112579 1.643 294.124115 2.871 295.107361 3.35 322.118774 53.616001 339.144928 6.367 365.124573 9.858 383.135193 10.937 453.176697 4.572 END IONS BEGIN IONS TITLE=CCMSLIB00010133778 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133778 SCANS=4054 41.038689 0.164 43.017895 0.828 43.054356 0.164 44.049541 2.788 51.022961 3.229 53.038601 0.406 56.04945 0.419 57.033554 0.508 60.024437 0.17 63.022923 0.345 65.019737 2.573 65.038574 1.009 71.049133 1.65 75.022964 0.211 77.038528 2.03 78.046379 0.167 79.054138 0.221 81.05722 0.172 90.04641 0.165 91.054222 4.154 95.04911 4.8 101.038528 0.197 102.046379 0.357 103.054214 19.306 104.0494 0.23 104.062042 0.249 105.033424 0.748 105.044678 0.89 105.069778 0.334 106.065109 0.404 107.049232 0.423 107.072937 1.18 115.054268 1.505 117.057327 0.526 117.069885 0.992 118.041283 0.504 118.065125 0.564 119.049171 2.279 119.085579 0.975 125.038605 0.477 126.046349 0.667 127.041878 0.204 127.054184 1.998 128.049454 1.805 128.062119 0.674 129.044724 0.573 129.070023 0.917 130.065094 0.441 131.049194 7.894 132.044373 0.779 132.056992 2.437 132.080826 0.294 133.064819 0.567 134.06015 0.391 135.067917 2.646 136.052017 0.321 140.049423 0.197 142.065155 0.959 143.060349 0.351 144.080719 0.161 145.052216 1.25 145.064835 2.285 146.060013 1.819 147.044098 1.294 147.060486 0.285 147.080551 2.011 148.039276 0.242 148.057007 0.412 149.059769 0.436 149.704437 0.22 149.708572 0.292 149.710983 0.167 149.712814 0.565 149.715469 1.06 149.718552 0.704 149.721024 0.344 149.723465 0.334 149.727692 0.271 152.049484 0.693 153.044708 0.277 153.057297 2.08 154.052551 0.333 154.065125 4.834 155.049149 0.243 155.060333 1.573 155.072906 0.221 156.044373 0.298 157.065262 0.321 159.055298 0.166 160.075912 0.961 162.071381 0.356 164.049515 0.821 165.044495 0.191 166.052612 0.17 166.06543 0.778 170.060165 2.109 172.075745 0.341 173.059906 0.483 173.523346 0.829 173.525955 0.792 173.529877 0.587 174.055145 0.587 174.067963 0.506 175.070816 0.162 175.075531 42.268002 176.070816 0.53 177.0448 0.159 178.052704 0.168 179.060501 5.241 180.044373 0.196 180.068298 1.854 181.076187 5.003 182.060287 16.346001 182.079361 0.331 183.055405 0.424 183.068024 0.237 188.071304 0.426 190.052643 0.41 190.066437 2.466 190.086472 0.246 191.060593 1.398 191.09433 7.487 192.068344 1.626 192.102127 0.964 193.086136 0.909 197.047409 2.371 198.055038 0.501 199.075562 0.214 200.070724 1.711 201.054871 0.37 201.066101 0.221 201.078674 1.658 201.09111 0.175 202.086456 3.196 204.05806 0.214 206.074127 0.61 207.055389 0.36 208.06337 9.065 209.02475 0.505 209.07132 56.874001 209.117981 0.4 211.08699 0.882 216.102234 2.35 218.061417 0.404 218.081757 0.442 219.082077 0.733 221.061279 1.898 226.086548 2.627 227.082001 23.634001 235.076645 0.582 236.057037 0.271 236.082367 3.472 236.108398 0.208 237.010193 0.757 237.021942 0.526 237.052261 0.193 237.066254 100.0 237.076981 0.233 237.080154 0.24 237.12236 0.62 239.087997 1.433 241.06691 0.282 244.097534 0.408 246.092758 8.438 250.098007 0.6 254.092346 0.363 255.078186 0.334 266.098938 13.772 267.082611 0.636 284.109619 86.581001 284.182587 0.52 324.044983 0.346 324.134338 59.612999 607.236145 5.636 END IONS BEGIN IONS TITLE=CCMSLIB00010133779 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133779 SCANS=4055 56.049389 0.297 57.033581 0.508 65.019775 0.895 71.049141 1.65 91.054276 2.305 95.049164 0.994 103.054291 16.221001 105.06974 0.334 107.049461 0.423 115.054634 0.518 117.069954 0.744 119.049286 2.24 119.085602 0.975 128.062363 0.353 129.070129 0.917 131.049271 7.894 132.057114 1.98 133.06485 0.567 135.068054 0.777 145.065048 1.103 147.044205 1.294 147.080643 2.011 148.057098 0.412 149.059799 0.436 154.065338 1.945 157.065262 0.321 160.076157 0.365 166.065659 0.591 170.060364 0.348 173.521744 0.818 173.524551 0.769 173.529877 0.587 174.068542 0.503 175.075653 42.268002 181.076355 1.911 182.060532 14.97 182.079361 0.331 188.071686 0.426 190.067184 0.375 191.061661 0.524 191.094406 7.487 192.06897 0.684 192.102249 0.964 193.086151 0.909 197.04747 2.371 198.054962 0.288 200.070694 0.345 201.078857 1.565 202.086731 3.196 206.074326 0.61 208.063797 5.631 209.02475 0.505 209.071533 56.874001 209.117981 0.4 211.087051 0.882 216.102249 2.35 218.082047 0.442 219.082291 0.733 221.061401 1.898 226.086838 1.73 227.082169 23.634001 235.076553 0.582 236.057037 0.271 236.08255 3.472 237.010193 0.757 237.021942 0.526 237.066422 100.0 237.12236 0.62 239.087891 1.433 241.066666 0.282 244.097794 0.408 246.093002 8.438 250.098068 0.6 254.092346 0.363 255.078186 0.334 266.098877 13.185 267.082153 0.636 284.109619 86.581001 284.182587 0.52 324.044983 0.346 324.134369 59.612999 607.236145 5.636 END IONS BEGIN IONS TITLE=CCMSLIB00010133780 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133780 SCANS=4056 56.049389 0.297 57.033581 0.508 65.019775 0.895 71.049156 1.65 91.054276 2.305 95.049164 0.994 103.054291 16.221001 105.06974 0.334 107.049461 0.423 115.054634 0.518 117.069954 0.744 119.049286 2.24 119.085602 0.975 128.062363 0.353 129.070129 0.917 131.049286 7.894 132.057114 1.98 133.06485 0.567 135.068054 0.777 145.065048 1.103 147.044205 1.294 147.080627 2.011 148.057098 0.412 149.059799 0.436 154.065338 1.945 157.065262 0.321 160.076157 0.365 166.065659 0.591 170.060364 0.348 173.521713 0.818 174.068542 0.503 175.07579 42.268002 181.076355 1.911 182.060532 14.97 182.079361 0.331 188.071686 0.426 190.067184 0.375 191.061661 0.524 191.094482 7.487 192.06897 0.684 192.102249 0.964 193.086029 0.352 197.04747 2.371 198.054962 0.288 200.070694 0.345 201.079102 1.565 202.086761 3.196 206.074326 0.61 208.063797 5.631 209.02475 0.505 209.071533 56.874001 209.117981 0.4 211.087051 0.882 216.102463 2.35 218.082047 0.442 219.082291 0.733 221.061661 1.898 226.086838 1.73 227.082169 23.634001 235.07695 0.582 236.057037 0.271 236.08255 3.472 237.010193 0.757 237.021942 0.526 237.066574 100.0 237.12236 0.62 239.088089 0.793 241.066666 0.282 246.093307 8.438 250.098068 0.6 254.092346 0.363 255.078186 0.334 266.099365 2.081 284.110474 0.664 324.135437 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010133781 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133781 SCANS=4057 71.04908 0.573 103.054207 1.102 131.049255 0.963 147.080688 0.753 173.521393 1.011 173.524551 1.022 175.075485 42.522999 191.094055 1.991 193.086197 1.208 201.077988 0.588 202.086624 1.556 216.101883 1.774 221.060989 1.587 235.076035 0.581 236.082489 0.453 237.066101 63.792999 239.087769 1.904 244.097794 0.542 246.092636 7.571 266.098785 17.52 267.082153 0.845 284.109558 100.0 284.182678 0.673 324.044983 0.46 324.134277 79.216003 607.236511 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010133782 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133782 SCANS=4058 173.522095 0.928 173.529877 0.678 175.075577 8.595 237.066269 3.417 246.092651 1.417 266.09903 3.966 284.10968 100.0 284.182526 0.601 324.134521 31.252001 607.236084 6.51 END IONS BEGIN IONS TITLE=CCMSLIB00010133783 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133783 SCANS=4059 56.049389 0.297 57.033581 0.508 65.019775 0.895 71.049156 1.65 91.054276 2.305 95.049164 0.994 103.054314 16.221001 105.06974 0.334 107.049461 0.423 115.054634 0.518 117.069954 0.744 119.049286 2.24 119.085602 0.975 128.062363 0.353 129.070129 0.917 131.049316 7.894 132.057114 1.98 133.06485 0.567 135.068054 0.777 145.065048 1.103 147.044205 1.294 147.080627 2.011 148.057098 0.412 149.059799 0.436 154.065338 1.945 157.065262 0.321 160.076157 0.365 166.065659 0.591 170.060364 0.348 173.522125 0.818 174.068542 0.503 175.075806 42.268002 181.076355 1.911 182.060562 14.97 182.079361 0.331 188.071686 0.426 190.067184 0.375 191.061661 0.524 191.094482 7.487 192.06897 0.684 192.102249 0.964 193.086029 0.352 197.04747 2.371 198.054962 0.288 200.070694 0.345 201.079102 1.565 202.086761 3.196 206.074326 0.61 208.063797 5.631 209.02475 0.505 209.071548 56.874001 209.117981 0.4 211.087051 0.882 216.102463 2.35 218.082047 0.442 219.082291 0.733 221.061661 1.898 226.086838 1.73 227.082199 23.634001 235.07695 0.582 236.057037 0.271 236.08255 3.472 237.010193 0.757 237.021942 0.526 237.066589 100.0 237.12236 0.62 239.088089 0.793 241.066666 0.282 246.093307 8.438 250.098068 0.6 254.092346 0.363 255.078186 0.334 266.099365 2.081 284.110474 0.664 324.135437 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010133784 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133784 SCANS=4060 71.04908 0.573 103.054207 1.102 131.049255 0.963 147.080688 0.753 173.521393 1.011 175.075485 42.522999 191.094055 1.991 193.086197 1.208 201.077988 0.588 202.086624 1.556 216.101883 1.774 221.060989 1.587 235.076035 0.581 236.082489 0.453 237.066086 63.792999 239.087769 1.904 244.097794 0.542 246.09259 7.571 266.098785 17.52 267.082153 0.845 284.109528 100.0 284.182678 0.673 324.044983 0.46 324.134247 79.216003 607.236511 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010133785 PEPMASS=607.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7594 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 INCHIAUX=ZZWJKLGCDHYVMB-BWGXUDETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133785 SCANS=4061 173.529877 0.678 175.075577 8.595 237.066269 3.417 246.092651 1.417 266.09903 3.966 284.10968 100.0 284.182526 0.601 324.134521 31.252001 607.236084 6.51 END IONS BEGIN IONS TITLE=CCMSLIB00010133786 PEPMASS=187.054 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=MCE-DRUG NAME=Carbimazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)n1ccn(C)c1=S INCHI=InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 INCHIAUX=CFOYWRHIYXMDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133786 SCANS=4062 41.026077 0.405 42.033875 2.781 44.049496 1.372 44.979362 0.676 45.987118 0.449 46.06501 0.052 46.994949 1.654 47.982887 0.131 48.002792 0.127 48.9907 0.449 53.013275 0.128 54.03384 1.066 55.029102 0.115 55.041676 0.294 56.036942 0.48 56.049458 8.503 56.05246 0.1 57.044727 0.139 57.053295 0.091 57.057255 24.294001 57.060257 0.526 57.063732 0.203 57.934685 0.553 57.987209 0.045 58.932571 0.442 58.994965 2.369 59.930183 1.857 59.940361 0.104 59.990227 0.203 60.930443 0.173 61.01049 1.231 61.927738 1.189 62.018276 2.209 62.989719 2.347 63.006332 0.234 63.021626 0.101 63.997589 0.131 64.014076 0.653 64.985512 0.289 68.036919 0.042 68.049446 0.046 69.044655 0.46 70.064957 0.254 70.994934 0.043 71.060295 1.307 71.990211 0.368 72.998039 0.483 73.010483 0.103 73.956001 0.142 74.005798 3.634 74.010735 0.06 74.013069 0.064 74.927353 0.14 74.95369 0.101 75.935287 0.559 75.94532 0.086 76.932838 0.064 76.951233 0.046 77.94072 0.119 77.950874 0.101 78.013153 1.729 78.018753 0.058 78.930473 0.077 79.020973 2.491 79.938286 0.073 80.008949 0.258 80.024429 0.105 80.03688 0.029 81.016747 0.571 81.044685 3.186 81.047508 0.038 82.05249 1.403 83.060272 1.497 84.080666 0.128 85.088348 0.152 86.005806 0.24 88.015602 0.062 88.021454 6.053 88.024017 0.072 88.027649 0.062 91.912361 0.18 91.966484 0.068 93.908348 0.076 93.945854 0.32 95.060318 0.04 95.951134 0.106 97.039627 0.037 98.005867 0.039 98.047485 0.056 100.008911 1.128 102.03701 0.139 104.910164 0.051 105.908386 0.029 106.925697 0.064 107.923904 0.049 108.923218 0.036 109.075859 0.067 109.922913 0.152 110.083977 0.068 110.920799 0.073 111.091484 0.164 111.919228 0.06 111.956482 0.084 112.917618 0.077 113.016739 0.343 114.022263 0.026 114.024605 1.557 115.012947 0.25 115.020813 0.061 115.023445 0.066 115.027664 0.433 115.032356 100.0 115.034515 0.547 115.037109 0.93 115.040573 1.146 115.046806 0.775 115.051071 0.57 115.056686 0.241 115.062004 0.116 115.067215 0.07 116.485184 0.157 117.483093 0.185 117.981888 0.053 119.907318 0.274 121.903145 0.081 121.91291 0.036 122.930817 0.077 124.936272 0.029 124.991379 0.222 125.490471 0.89 125.934647 0.048 125.989517 0.273 126.091476 0.069 126.488548 0.904 126.933922 0.033 126.987885 0.443 128.040298 0.099 133.996429 0.075 134.994797 0.147 135.495209 0.067 135.993271 0.177 136.998444 0.086 137.917938 0.347 137.928558 0.089 137.996658 0.072 138.915939 0.081 138.935898 0.074 139.913788 0.074 139.923584 0.181 139.97345 0.056 140.912689 0.079 140.931305 0.275 141.04808 0.117 141.920639 0.127 141.931198 0.04 142.928528 0.152 143.06369 14.979 143.066208 0.141 143.070404 0.105 143.074341 0.17 143.090118 0.108 145.986679 0.085 147.482529 0.076 147.980835 0.33 148.481369 0.067 148.978622 0.942 149.478714 0.158 149.714539 0.12 149.715622 0.084 149.718155 0.029 149.976959 0.052 152.941406 0.424 152.953323 0.055 153.936859 0.056 153.949173 0.25 153.959549 0.321 154.936783 0.094 154.947037 0.174 154.957123 0.049 154.962753 0.027 154.993301 0.81 155.492233 0.338 155.928818 0.209 155.945038 0.038 155.954742 1.694 155.991562 0.176 156.49054 0.893 156.943893 0.113 156.95549 0.22 156.958206 0.095 156.989731 0.477 157.489502 0.07 157.924622 0.059 157.952011 0.889 157.958755 0.041 158.942123 0.089 159.022324 1.862 166.501877 0.064 170.952209 0.589 171.960007 0.734 172.948532 0.172 172.958191 0.173 173.956299 0.29 174.955215 0.153 182.933548 0.056 187.053864 6.591 187.106323 0.055 188.963257 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010133787 PEPMASS=187.054 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=MCE-DRUG NAME=Carbimazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)n1ccn(C)c1=S INCHI=InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 INCHIAUX=CFOYWRHIYXMDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133787 SCANS=4063 42.033772 1.544 44.049408 1.834 44.979263 0.797 45.987083 0.723 46.06501 0.084 46.9949 2.665 47.982887 0.212 48.002792 0.205 48.9907 0.724 53.013275 0.207 54.033676 0.313 55.041603 0.099 56.049335 7.409 56.052586 0.161 57.04464 0.219 57.053432 0.147 57.057137 30.18 57.060452 0.847 57.063732 0.327 57.934639 0.89 58.932507 0.712 58.994835 1.949 59.930073 1.579 59.940323 0.168 59.990116 0.136 60.930393 0.234 61.010456 1.983 61.927635 0.747 62.018276 3.56 62.989719 3.782 63.006275 0.377 63.021626 0.162 63.997589 0.211 64.014076 1.053 64.985512 0.466 69.04451 0.486 70.064903 0.409 71.060158 1.369 71.990211 0.113 73.010422 0.167 73.956001 0.229 74.005669 5.203 74.010735 0.097 74.013069 0.103 74.927315 0.226 75.935173 0.53 75.94532 0.139 76.932755 0.098 77.940674 0.167 77.950821 0.163 78.013153 2.786 78.018753 0.093 79.020973 4.014 80.008949 0.416 80.024429 0.169 81.016747 0.92 81.044495 0.532 82.052383 1.088 83.060143 2.412 84.080635 0.207 85.088287 0.245 86.005661 0.309 88.015602 0.099 88.021309 8.051 88.027649 0.1 91.9123 0.29 91.966484 0.11 93.908348 0.122 93.945847 0.515 95.951134 0.17 100.00882 1.383 102.036987 0.224 109.075859 0.108 109.922859 0.246 110.083977 0.109 110.920799 0.118 111.091469 0.265 111.919228 0.097 111.956482 0.135 112.917618 0.123 113.016685 0.553 114.024498 1.669 115.013039 0.403 115.032242 100.0 115.040733 1.847 115.046967 1.249 115.051086 0.918 115.056686 0.389 115.062004 0.187 115.067215 0.112 116.485184 0.254 117.483093 0.298 117.981888 0.085 119.907272 0.441 121.903137 0.13 122.930817 0.123 124.991379 0.358 125.490471 1.434 125.989517 0.439 126.091476 0.111 126.488548 1.456 126.987885 0.714 128.04039 0.113 133.996429 0.121 134.994797 0.237 135.495209 0.107 135.993271 0.284 136.998444 0.139 137.917923 0.559 137.928558 0.144 137.996658 0.116 138.915939 0.131 138.935898 0.12 139.91391 0.12 139.923798 0.21 139.97345 0.09 140.912689 0.127 140.931381 0.218 141.048065 0.189 141.920441 0.205 142.928284 0.194 143.06366 22.395 143.074341 0.274 143.090118 0.175 145.986679 0.137 147.482529 0.122 147.980835 0.531 148.481369 0.109 148.978622 1.518 149.478714 0.255 149.713425 0.193 149.976959 0.085 152.941406 0.682 152.953323 0.088 153.936859 0.089 153.949173 0.403 153.959549 0.518 154.936783 0.151 154.947083 0.28 154.993301 1.305 155.492233 0.544 155.928818 0.337 155.954758 1.187 155.991562 0.283 156.49054 1.44 156.943634 0.182 156.95607 0.355 156.989731 0.769 157.489502 0.113 157.924622 0.094 157.951965 1.029 158.942261 0.143 159.022324 3.001 166.501877 0.103 170.952209 0.949 171.960007 1.182 172.948532 0.277 172.958191 0.279 173.956299 0.467 174.955215 0.247 182.933548 0.089 187.053864 10.622 187.106323 0.088 188.963257 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010133788 PEPMASS=187.054 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=MCE-DRUG NAME=Carbimazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)n1ccn(C)c1=S INCHI=InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 INCHIAUX=CFOYWRHIYXMDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133788 SCANS=4064 42.033772 5.115 44.049404 6.076 44.979263 2.641 45.987083 2.396 46.994904 8.83 47.982887 0.701 48.002739 0.68 48.9907 2.399 53.013275 0.686 54.033676 1.037 55.041603 0.329 56.049335 24.549999 56.052586 0.535 56.054226 0.468 57.044624 0.726 57.053432 0.486 57.057137 100.0 57.060452 2.806 57.062092 2.059 57.063732 1.082 57.934639 2.951 58.932507 2.358 58.994831 6.457 59.930073 5.231 59.940323 0.557 59.990116 0.452 60.930393 0.775 61.010468 6.571 61.927635 2.475 62.018295 10.279 62.989731 12.532 63.006302 1.251 63.021648 0.523 63.997589 0.699 64.014091 3.154 64.985527 1.543 69.04451 1.609 70.064911 1.356 71.060158 4.535 71.990211 0.373 73.010368 0.552 73.956001 0.759 74.005684 17.24 74.010735 0.322 74.013069 0.343 74.927315 0.749 75.935173 1.755 75.94532 0.461 76.932755 0.325 77.940674 0.555 77.950821 0.539 78.013176 4.022 79.021042 1.513 80.00901 0.554 81.044495 1.763 82.052368 3.603 83.060158 7.991 84.080811 0.324 86.005661 1.023 88.021332 26.677 88.027649 0.333 91.9123 0.962 91.966484 0.365 93.908348 0.405 93.945847 1.707 95.951134 0.564 100.008781 4.583 109.075859 0.358 109.922859 0.814 110.920799 0.392 111.919228 0.321 111.956482 0.448 112.917618 0.409 113.016617 1.831 114.024483 4.476 115.03231 65.445 115.040527 1.031 115.047028 0.778 115.051353 0.615 119.907272 1.462 121.903137 0.431 122.930618 0.393 137.917923 1.852 137.928558 0.478 138.935898 0.397 139.913696 0.398 139.923615 0.695 140.912689 0.421 140.931381 0.721 141.920532 0.679 142.928284 0.643 143.063568 0.373 153.959351 1.715 155.928757 1.117 155.954788 2.252 157.951996 1.756 158.942261 0.474 170.952667 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010133789 PEPMASS=187.054 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=MCE-DRUG NAME=Carbimazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)n1ccn(C)c1=S INCHI=InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 INCHIAUX=CFOYWRHIYXMDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133789 SCANS=4065 42.03376 0.333 44.0494 0.298 45.987083 0.296 46.994892 0.541 48.002926 0.102 48.990704 0.183 56.049332 0.886 57.044678 0.1 57.057137 7.06 57.06044 0.185 57.062031 0.147 58.994865 0.213 61.010464 1.244 62.01828 3.701 62.989712 1.586 63.006222 0.192 63.021603 0.169 64.014091 1.094 64.985535 0.2 70.064934 0.201 71.06015 0.398 73.01049 0.124 74.005653 3.435 78.013161 2.827 79.020988 2.677 80.00898 0.409 80.024559 0.132 81.016739 0.552 82.052467 0.215 83.06012 0.966 84.080605 0.215 85.088326 0.255 88.021294 7.342 100.008827 0.269 102.037025 0.233 110.083977 0.113 111.091446 0.275 113.016891 0.179 114.024513 1.735 115.013039 0.419 115.032242 100.0 115.040703 1.716 115.046967 1.299 115.051102 0.922 115.056671 0.376 115.062119 0.194 116.485184 0.264 117.483093 0.31 117.981888 0.089 122.931 0.128 124.991409 0.372 125.490479 0.978 125.98938 0.301 126.091377 0.115 126.488518 0.95 126.987854 0.454 128.04039 0.117 137.917908 0.387 138.915939 0.136 139.914124 0.117 139.924133 0.114 141.048111 0.197 141.920258 0.112 143.06366 10.232 143.07428 0.104 148.978622 0.181 152.941452 0.709 153.936859 0.093 153.949005 0.419 153.959671 0.449 154.936783 0.157 154.947235 0.15 155.929001 0.124 155.954758 1.234 156.943558 0.126 156.955948 0.369 157.924622 0.098 157.951935 1.07 159.022232 0.688 170.952164 0.987 171.9599 0.596 172.948532 0.288 173.956345 0.215 174.955475 0.124 187.053726 0.881 188.963165 0.122 END IONS BEGIN IONS TITLE=CCMSLIB00010133790 PEPMASS=187.054 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=MCE-DRUG NAME=Carbimazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)n1ccn(C)c1=S INCHI=InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 INCHIAUX=CFOYWRHIYXMDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133790 SCANS=4066 42.033852 0.091 44.049503 0.095 45.987064 0.109 46.06501 0.084 46.994892 0.197 48.002769 0.081 56.049297 0.204 57.057106 1.294 61.010391 0.503 62.018238 1.716 62.98967 0.825 64.01403 0.547 64.985413 0.11 70.064804 0.111 74.00563 0.983 78.013138 2.786 78.018753 0.093 79.020958 4.014 80.008888 0.416 80.024338 0.169 81.016747 0.92 83.060074 0.276 84.080582 0.184 85.088234 0.169 88.015602 0.099 88.021278 2.836 100.009224 0.134 102.036949 0.206 111.091515 0.137 114.024498 0.975 115.032227 100.0 115.040794 1.847 115.046959 1.248 115.05101 0.918 115.056702 0.389 115.061882 0.18 115.067215 0.112 124.991333 0.293 125.490463 1.434 125.989609 0.439 126.091583 0.108 126.488564 1.456 126.9879 0.714 133.996429 0.121 134.994797 0.237 135.495209 0.107 135.993271 0.284 136.998444 0.139 137.917923 0.116 137.996658 0.116 139.97345 0.09 141.048019 0.152 143.06366 22.395 143.074371 0.274 143.090118 0.175 145.986679 0.137 147.482529 0.122 147.980835 0.531 148.481369 0.109 148.978622 1.518 149.478714 0.255 149.713425 0.193 149.976959 0.085 152.941208 0.156 152.953323 0.088 153.949387 0.293 153.960052 0.114 154.947006 0.28 154.993301 1.305 155.492233 0.544 155.954697 0.537 155.991562 0.283 156.49054 1.44 156.943695 0.182 156.956406 0.123 156.989731 0.769 157.489502 0.113 157.951981 0.447 159.022339 3.001 166.501877 0.103 170.952225 0.487 171.960068 1.182 172.958191 0.279 173.956284 0.467 174.955093 0.247 182.933548 0.089 187.053879 10.622 187.106323 0.088 188.963364 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010133791 PEPMASS=416.09 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=MCE-DRUG NAME=acemetacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133791 SCANS=4067 40.026375 0.194 41.038654 0.551 50.015141 3.481 51.022961 3.569 52.02631 0.204 53.00222 4.217 53.038609 0.629 55.017872 0.236 60.983967 0.342 63.022926 0.403 65.038559 6.323 66.041901 1.174 66.046364 2.522 67.05423 0.265 69.033264 0.335 74.01506 12.763 75.022896 67.999001 75.025383 0.679 75.027626 0.174 76.030701 1.22 77.038544 2.86 78.041885 0.828 78.046364 1.804 79.01783 0.261 79.021156 0.435 79.049713 0.54 79.054192 1.279 80.057549 0.443 84.983925 5.312 86.999557 1.961 89.038551 0.845 90.046364 0.328 91.054192 10.269 92.057533 3.804 93.03347 5.831 93.06987 0.398 94.04129 9.701 94.073174 0.258 95.049103 3.013 96.044365 0.135 96.052444 0.771 98.096222 1.651 101.015472 0.156 102.04641 0.214 103.054184 1.901 104.049393 0.145 104.057556 0.722 104.061996 2.248 105.044716 0.596 105.065353 0.814 106.048172 0.143 107.085457 0.969 108.088692 0.379 110.999619 12.874 111.044037 2.101 114.994507 0.211 115.054222 0.645 116.049446 0.316 116.057579 0.677 117.069778 1.126 118.073196 1.082 119.085487 23.556999 119.087646 0.376 120.088829 14.118 120.0914 0.437 121.039627 0.922 128.049454 0.241 129.010147 43.277 129.012497 0.154 129.01593 0.32 130.065125 6.53 131.072937 13.311 135.080368 0.951 136.083817 0.431 138.969391 0.425 138.988281 0.594 138.994537 100.0 139.000885 0.725 139.005692 39.783001 139.013321 0.603 139.019943 0.588 140.002792 0.334 143.072952 0.197 149.715942 0.705 158.060211 0.144 159.067886 12.221 173.517822 0.307 173.521378 0.438 173.524521 0.483 173.527206 0.388 174.075485 0.251 174.082626 0.145 174.091461 25.753 174.100433 0.151 246.185577 1.302 260.092224 5.62 312.079376 4.151 416.09024 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010133792 PEPMASS=416.09 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=MCE-DRUG NAME=acemetacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133792 SCANS=4068 51.0228 0.569 69.033264 0.43 75.022827 0.816 79.021156 0.558 86.999359 0.565 91.053993 1.465 92.057434 0.357 93.033287 1.075 94.04126 0.508 98.096222 2.117 107.085457 1.242 108.088692 0.485 110.999626 1.671 111.043983 1.547 117.069504 0.592 119.085457 13.115 120.088806 8.371 129.010117 12.744 135.080368 1.22 136.083817 0.553 138.969391 0.545 138.994446 100.0 139.0056 14.841 139.013794 0.773 139.019943 0.754 159.068069 0.335 173.517822 0.394 173.520767 0.561 173.527206 0.498 174.075485 0.322 174.091675 11.439 246.185577 1.67 260.092224 7.206 312.079376 5.323 416.09024 2.625 END IONS BEGIN IONS TITLE=CCMSLIB00010133793 PEPMASS=416.09 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=MCE-DRUG NAME=acemetacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133793 SCANS=4069 51.0228 0.569 69.033264 0.43 75.022827 0.816 79.021103 0.558 86.999359 0.565 91.053993 1.465 92.057434 0.357 93.033287 1.075 94.04126 0.508 98.096313 2.117 107.085457 1.242 108.088692 0.485 110.999626 1.671 111.043983 1.547 117.069504 0.592 119.085442 11.041 120.088814 6.956 129.010117 12.744 135.080765 0.386 138.96933 0.545 138.994446 100.0 139.005692 14.841 139.020126 0.592 159.068069 0.335 173.520767 0.561 174.075485 0.322 174.091644 3.362 END IONS BEGIN IONS TITLE=CCMSLIB00010133794 PEPMASS=416.09 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=MCE-DRUG NAME=acemetacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133794 SCANS=4070 98.096115 0.51 119.085579 18.281 120.08889 11.207 135.080399 1.202 136.084045 0.77 138.969467 0.603 138.994553 100.0 139.020035 0.875 173.527206 0.694 174.091736 13.939 246.185486 2.328 260.092133 10.045 312.079041 7.419 416.090179 3.659 END IONS BEGIN IONS TITLE=CCMSLIB00010133795 PEPMASS=416.09 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=MCE-DRUG NAME=acemetacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133795 SCANS=4071 79.021233 0.409 98.096039 0.848 119.08535 13.976 120.088722 8.938 135.080215 1.303 136.083588 0.581 138.994385 100.0 139.004776 1.808 139.013794 0.825 139.019714 0.805 173.517822 0.421 174.091629 12.215 246.185715 1.241 260.092468 3.519 312.079865 3.824 416.090637 0.49 END IONS BEGIN IONS TITLE=CCMSLIB00010133796 PEPMASS=495.219 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=MCE-DRUG NAME=fluocinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 INCHIAUX=WJOHZNCJWYWUJD-IUGZLZTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133796 SCANS=4072 43.017735 33.219002 51.022987 5.414 53.038567 2.684 59.049076 4.55 65.03862 2.64 69.033211 5.669 77.038589 4.599 78.046349 2.067 79.053833 7.304 91.054008 11.653 93.069603 7.279 95.048935 12.502 97.028091 9.969 101.023056 19.114 105.069565 14.127 107.048981 8.459 109.064354 7.337 115.054207 4.445 117.06955 5.996 119.085976 4.498 121.064598 100.0 128.062042 4.632 129.069473 8.042 131.085449 5.159 133.064606 10.052 135.080231 15.074 137.075775 5.266 139.055283 5.612 145.064575 19.743999 147.0802 10.502 149.71283 4.248 149.715363 13.001 149.718567 6.394 149.721222 2.34 151.07489 5.183 157.064621 4.526 158.072723 5.145 159.080261 17.686001 161.059891 6.496 165.070786 7.604 169.065079 8.83 171.080444 17.594999 173.095596 5.116 173.520645 2.091 173.524506 8.444 173.526657 4.518 173.530518 6.915 175.075134 5.712 177.071045 6.515 179.085678 4.767 183.080276 6.357 185.05957 9.744 185.095642 5.827 191.086441 4.552 192.093399 2.475 193.101517 7.2 195.080429 5.947 195.117279 4.633 196.088089 5.307 197.096481 7.602 205.06633 6.629 207.117126 2.654 208.088501 8.09 209.09613 6.648 210.104507 4.898 211.111847 8.871 215.085709 2.818 219.080688 3.138 220.08844 2.886 221.096481 11.994 222.104126 7.379 223.112213 12.53 225.128067 4.766 230.109177 3.299 231.116898 5.683 232.088211 4.422 233.096146 8.369 234.104294 7.601 235.112137 13.896 238.098862 6.341 239.107056 7.299 241.123535 5.57 246.104553 6.256 247.111908 6.139 248.119247 5.995 249.127686 7.245 251.106506 7.397 253.122513 28.902 257.096039 3.119 258.104431 8.18 259.112061 6.141 261.091125 2.133 261.128174 5.595 263.108368 4.161 263.143707 5.73 273.128418 10.731 277.123108 13.619 291.138519 23.695999 301.123169 8.99 309.150085 9.042 311.143402 4.229 319.133881 26.947001 337.144379 35.278999 339.140961 9.734 355.154266 5.252 357.150024 11.467 379.154022 8.768 397.167847 5.679 417.173157 5.324 455.208832 6.501 475.214691 5.52 495.219666 5.461 END IONS BEGIN IONS TITLE=CCMSLIB00010133797 PEPMASS=495.219 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=MCE-DRUG NAME=fluocinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 INCHIAUX=WJOHZNCJWYWUJD-IUGZLZTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133797 SCANS=4073 43.017735 33.219002 59.049076 4.55 69.033211 5.669 79.053833 7.304 91.053909 11.653 93.069603 7.279 95.048767 12.502 97.028091 9.969 101.023056 19.114 105.069565 14.127 107.048981 8.459 109.064354 7.337 115.054207 4.445 117.06955 5.996 119.085976 4.498 121.064537 100.0 129.069473 8.042 131.085449 5.159 133.064606 10.052 135.080231 15.074 137.075775 5.266 139.055283 5.612 145.064575 19.743999 147.0802 10.502 151.07489 5.183 157.064621 4.526 158.072723 5.145 159.080261 17.686001 161.059891 6.496 165.070786 7.604 169.065079 8.83 171.080444 17.594999 173.095596 5.116 173.526657 4.518 173.530518 6.915 175.075134 5.712 177.071045 6.515 179.085678 4.767 183.080276 6.357 185.05957 9.744 185.095642 5.827 191.086945 4.552 193.101517 7.2 195.080292 5.947 195.117279 4.633 196.088089 5.307 197.096481 7.602 205.06633 6.629 208.088501 8.09 209.09613 6.648 210.104691 4.898 211.111847 8.871 221.096481 11.994 222.104126 7.379 223.112213 12.53 225.128067 4.766 231.116898 5.683 232.088211 4.422 233.096176 8.369 234.104294 7.601 235.112244 13.896 239.107056 7.299 241.123535 5.57 246.104553 6.256 247.111908 6.139 248.119034 5.995 249.127731 7.245 251.106506 7.397 253.122498 17.926001 258.104675 8.18 259.112183 6.141 261.128174 5.595 263.108368 4.161 263.144135 5.73 273.128815 10.731 277.123108 13.619 291.138794 22.105 301.123169 8.99 309.150085 9.042 311.143402 4.229 319.133881 26.947001 337.144379 35.278999 339.140961 9.734 355.154266 5.252 357.150024 11.467 379.154022 8.768 397.167847 5.679 417.173157 5.324 455.208832 6.501 475.214691 5.52 495.219666 5.461 END IONS BEGIN IONS TITLE=CCMSLIB00010133798 PEPMASS=495.219 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=MCE-DRUG NAME=fluocinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 INCHIAUX=WJOHZNCJWYWUJD-IUGZLZTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133798 SCANS=4074 43.017715 33.219002 59.049076 4.55 69.033211 5.669 79.053833 7.304 91.053909 11.653 93.069603 7.279 95.048767 12.502 97.028091 9.969 105.069565 14.127 107.048981 8.459 109.064354 7.337 115.054207 4.445 117.06955 5.996 119.085976 4.498 121.064522 100.0 129.069473 8.042 131.085449 5.159 133.064606 10.052 135.080231 15.074 137.075775 5.266 139.055283 5.612 145.064575 19.743999 147.0802 10.502 157.064621 4.526 158.072723 5.145 159.080261 17.686001 161.059891 6.496 165.070786 7.604 169.065079 8.83 171.080429 17.594999 173.095596 5.116 173.526657 4.518 175.075134 5.712 177.071045 6.515 179.085678 4.767 183.080276 6.357 185.059631 9.744 185.095642 5.827 191.086945 4.552 193.101517 7.2 195.080292 5.947 195.117279 4.633 196.088089 5.307 197.096481 7.602 205.066315 6.629 208.088501 8.09 209.09613 6.648 210.104691 4.898 211.111603 8.871 221.096481 11.994 222.104126 7.379 223.112061 12.53 225.128067 4.766 231.116898 5.683 232.088211 4.422 233.096176 8.369 234.104294 7.601 235.112198 13.896 246.104553 6.256 247.111908 6.139 248.119034 5.995 249.127472 6.432 251.106049 4.664 258.104675 8.18 259.112183 6.141 261.127594 5.595 273.128021 8.346 END IONS BEGIN IONS TITLE=CCMSLIB00010133799 PEPMASS=495.219 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=MCE-DRUG NAME=fluocinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 INCHIAUX=WJOHZNCJWYWUJD-IUGZLZTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133799 SCANS=4075 43.017906 11.855 101.023071 32.293999 121.064598 61.466 135.080139 13.141 173.530518 19.6 223.112686 26.736 239.107651 15.165 249.128296 12.14 253.122681 39.875 261.129395 11.678 263.144287 16.243 273.130554 13.073 277.123047 31.636 291.138763 54.388 301.123047 25.483 309.150269 23.504999 319.133942 70.072998 337.144562 100.0 339.140564 27.59 357.150085 32.505001 379.154358 24.854 397.167847 16.098 417.173157 15.092 455.208832 18.426001 475.214691 15.646 495.219666 15.479 END IONS BEGIN IONS TITLE=CCMSLIB00010133800 PEPMASS=495.219 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=MCE-DRUG NAME=fluocinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 INCHIAUX=WJOHZNCJWYWUJD-IUGZLZTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133800 SCANS=4076 43.017715 24.65 101.023048 53.41 121.064552 100.0 135.080292 11.692 151.07489 14.483 159.080261 12.817 171.08049 14.224 185.059448 12.315 205.066345 13.45 211.112244 14.539 223.112015 32.830002 235.11235 15.971 239.106613 20.396999 241.123535 15.564 249.127609 20.243999 251.106796 20.67 253.12236 50.091999 261.127747 12.896 263.108368 11.628 263.143951 14.347 273.128662 29.987 277.123138 38.056999 291.138794 61.768002 301.123322 20.051001 309.149902 25.268 311.143402 11.816 319.13382 75.301003 337.144135 79.556999 339.141388 23.752001 355.154266 14.675 357.149933 21.097 379.15329 11.822 END IONS BEGIN IONS TITLE=CCMSLIB00010133805 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133805 SCANS=4081 41.038673 5.261 42.033875 3.078 43.017937 9.06 43.05434 20.291 44.979393 7.383 45.033607 1.675 46.995052 0.765 51.022938 1.528 53.002274 3.293 53.038624 1.688 55.017952 1.557 55.054279 25.141001 57.033543 8.856 57.069962 5.611 58.994999 19.902 59.049183 3.797 63.022888 1.39 65.038551 12.038 66.046371 1.039 67.054222 41.904999 68.979271 0.738 69.033485 4.523 69.069885 34.040001 70.994972 9.108 71.012825 2.62 71.049156 27.059999 71.085587 2.603 73.064812 2.331 77.038551 1.603 78.046349 2.583 79.054207 17.702 80.061974 0.428 81.069885 53.924999 83.049141 2.046 83.085541 13.805 85.010635 1.779 85.064789 4.355 89.023415 1.32 89.038483 1.208 91.054192 31.084999 92.049431 0.506 92.062012 6.546 93.057259 10.421 93.069893 19.066999 94.04126 0.623 94.065155 1.209 95.049126 10.579 95.085571 29.459 97.010612 9.381 97.028603 0.609 97.06488 8.545 97.10128 9.377 99.026367 1.849 99.044113 1.477 99.080505 10.215 100.021507 2.704 101.096169 4.132 103.054161 5.294 104.061981 3.899 105.04467 1.102 105.069923 11.451 106.065086 0.618 107.072884 2.461 107.085594 28.224001 107.09407 0.937 108.002823 0.638 108.080727 12.084 109.01062 1.792 109.064789 7.144 109.092583 0.788 109.101196 54.360001 109.110069 0.785 110.018394 1.654 111.02639 21.389 111.080521 5.612 111.116898 0.8 112.021576 29.465 113.029465 2.767 113.059769 17.462 113.096169 1.544 115.054169 6.149 117.054749 1.26 117.057289 0.705 117.069962 2.031 119.060295 1.271 119.085663 11.617 120.080727 3.183 121.01059 2.277 121.064613 1.061 121.101318 14.898 122.018394 2.233 123.026283 14.189 123.080513 5.459 123.116959 3.919 125.041946 30.075001 125.059067 0.673 125.096191 13.971 126.037285 16.091999 127.05426 0.575 127.0755 2.322 127.111794 3.862 128.016739 1.355 128.062027 0.444 129.069931 1.628 130.032196 5.281 130.065094 1.623 130.077805 1.334 131.070328 10.779 131.072937 1.916 131.085602 3.133 132.080841 8.094 133.10141 4.331 135.026382 2.701 135.080521 1.668 135.116974 4.828 137.029388 1.736 137.042007 9.351 137.096237 7.377 137.12059 0.806 137.132614 16.431999 138.037354 2.23 139.054108 1.057 139.111938 15.905 140.053024 9.491 141.054764 11.331 141.127533 2.108 142.077911 2.612 143.085754 2.799 143.106659 0.868 144.011246 1.126 144.080719 2.069 144.093872 1.134 145.064651 0.652 145.088409 0.603 145.10144 5.699 147.11702 6.226 148.0215 0.454 148.034149 1.18 149.029388 0.599 149.042145 1.493 149.09613 1.69 149.132614 15.978 149.713089 1.018 149.715607 2.802 149.718491 0.929 150.037262 8.499 151.045135 13.931 151.057953 2.489 151.11174 2.144 152.052994 29.416 152.061996 1.619 153.060577 1.363 153.091202 9.54 153.128189 0.651 154.068909 1.193 155.085815 1.778 155.106812 3.448 155.143021 3.828 156.093353 3.501 157.101471 3.084 157.122528 2.022 159.065414 4.312 159.117325 2.77 160.112411 1.285 161.042282 2.174 161.132721 2.114 162.037308 1.128 163.044922 3.492 163.054276 1.074 163.057938 2.407 163.111877 2.528 163.148193 2.153 164.036774 0.625 164.052963 64.0 164.062012 0.909 164.069611 0.635 165.060791 10.561 165.069931 6.215 165.091919 0.814 165.127609 7.765 166.03215 0.472 166.0345 1.285 166.06517 0.733 166.068634 100.0 166.076828 1.003 167.073029 1.291 167.085632 0.711 167.106735 0.826 167.143295 7.307 168.047974 2.171 168.080765 0.464 169.064758 0.51 169.101608 1.366 170.109467 1.641 171.026382 3.242 171.101715 2.935 171.117447 1.874 173.132797 1.173 173.518188 1.404 173.522781 1.979 173.524597 1.808 173.526611 1.745 173.531677 0.878 175.057693 2.948 175.148636 1.671 176.053207 8.401 176.062164 0.627 177.060623 1.37 177.069839 0.478 177.073456 0.392 177.127594 2.315 177.163788 0.428 178.059357 0.663 178.06868 89.93 178.077759 2.436 178.087265 0.886 179.085632 1.94 179.143219 1.028 180.048019 2.384 180.080734 0.802 180.084549 1.894 181.123276 1.065 182.063782 0.724 182.096603 0.43 183.138184 1.419 184.03421 0.67 185.081116 1.003 189.073853 1.702 189.112076 1.044 189.127716 1.34 189.164124 5.815 190.068726 4.596 191.143524 1.053 191.179596 1.733 192.048416 1.511 192.084503 8.477 193.12265 2.456 194.064209 2.257 194.100174 15.641 195.117279 1.097 195.137741 0.657 197.152664 0.953 199.147781 0.622 201.164566 1.581 202.069168 3.875 204.084671 8.404 206.100266 7.491 207.138474 0.992 207.174805 9.817 208.116043 7.41 209.116135 0.602 209.135773 0.9 209.154205 0.878 209.190582 1.423 214.068756 1.205 215.076767 1.467 216.084747 4.984 217.092163 0.846 218.100296 3.164 219.174698 5.629 220.079575 1.527 220.115677 1.742 222.095825 1.213 225.185364 41.584999 228.085281 1.404 230.100418 6.599 232.116302 1.919 234.095581 1.531 237.185516 10.776 242.100403 1.569 243.120911 0.797 244.116043 6.604 246.131729 4.446 248.110626 1.872 255.196121 3.183 258.131012 0.658 259.16922 0.735 260.147339 2.649 262.125946 0.838 272.148071 0.657 274.163574 1.76 277.181274 0.962 278.157776 4.416 279.194397 0.876 284.147522 10.181 289.180237 0.894 290.194427 1.697 292.172852 0.841 295.190857 2.88 302.158081 26.708 304.173401 0.758 307.191803 0.922 314.194794 4.794 320.168243 99.575996 325.20224 1.37 330.191101 1.078 332.167664 0.6 332.204895 24.965 360.235748 1.927 384.23645 3.564 402.24704 22.995001 420.257629 11.616 428.262726 0.888 490.262024 8.458 508.272766 15.199 END IONS BEGIN IONS TITLE=CCMSLIB00010133806 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133806 SCANS=4082 41.038719 5.283 43.017979 9.098 43.054348 20.378 44.979477 2.771 45.033627 1.682 53.002274 3.307 53.038712 1.696 55.017952 1.564 55.05431 25.247999 57.033562 8.894 57.069977 5.635 58.995068 8.526 59.049183 3.813 65.038658 2.82 67.054268 42.083 69.033485 4.543 69.069901 34.185001 70.995071 6.228 71.012825 2.632 71.049156 27.176001 71.085587 2.614 73.064812 2.341 77.038765 1.083 79.054276 17.777 81.069916 54.153999 83.049141 2.054 83.085564 13.864 85.010727 1.786 85.064789 4.374 89.023415 1.326 91.054283 14.601 92.062119 2.354 93.05751 1.05 93.069939 19.148001 94.065178 1.214 95.049225 10.624 95.085587 29.584 97.010773 4.179 97.028603 0.612 97.064896 8.581 97.101288 9.417 99.026451 1.857 99.044113 1.483 99.080521 10.259 100.021507 2.716 101.096169 4.149 103.054176 1.515 105.069962 11.5 107.072945 1.517 107.085625 28.344 107.09407 0.941 108.080826 8.607 109.010597 1.035 109.064865 7.175 109.092583 0.792 109.101257 54.591 109.110069 0.789 111.026436 21.48 111.080521 5.636 111.116898 0.803 112.021645 29.59 113.029533 2.779 113.059769 17.535999 113.096169 1.551 117.054749 1.265 117.069962 2.039 119.085678 11.667 120.080833 2.35 121.064613 1.066 121.101326 14.961 123.026375 14.249 123.080551 5.482 123.116959 3.935 125.042053 27.580999 125.059067 0.676 125.096191 14.03 126.037315 16.16 127.0755 2.332 127.111816 3.878 128.01683 1.36 129.069992 1.635 130.032257 5.304 130.07785 1.34 131.070328 10.825 131.085617 3.147 132.080978 8.032 133.10141 4.349 135.02655 2.712 135.080521 1.675 135.117004 4.849 137.029694 0.919 137.042221 9.391 137.096268 7.408 137.12059 0.81 137.132614 16.502001 138.037399 2.239 139.111938 15.973 140.053085 9.532 141.054764 11.379 141.127533 2.117 142.077911 2.623 143.085754 2.811 143.106659 0.871 144.011246 1.131 144.080765 1.619 144.093872 1.138 145.101456 5.724 147.11705 6.252 148.034058 1.185 149.042145 1.5 149.096161 1.698 149.132614 16.046 150.037369 8.536 151.045212 13.99 151.05806 2.499 151.11174 2.153 152.05304 29.542 153.060577 1.369 153.091202 9.581 153.128189 0.654 154.069046 1.198 155.085815 1.785 155.106857 3.462 155.143021 3.844 156.093353 3.516 157.101501 3.097 157.122528 2.03 159.065414 4.331 159.117325 2.782 160.112518 1.291 161.042282 2.183 161.132721 2.123 162.037415 1.133 163.044678 1.528 163.058136 2.417 163.111923 2.539 163.148239 2.162 164.036774 0.627 164.053116 64.272003 164.069611 0.638 165.060852 10.606 165.091919 0.817 165.127701 7.798 166.0345 1.291 166.068771 99.894997 167.106735 0.829 167.143295 7.338 168.047974 2.18 169.101608 1.372 170.109467 1.648 171.101715 2.947 171.117447 1.882 173.132797 1.178 173.518188 1.41 173.52179 1.987 173.524887 1.732 173.527512 1.753 173.531677 0.881 175.057739 2.961 175.148636 1.678 176.053284 8.437 177.060577 1.376 177.12767 2.325 178.068848 62.752998 178.087265 0.89 179.143219 1.033 180.048019 2.394 180.084549 1.902 181.123276 1.07 182.063782 0.727 183.138184 1.425 185.081116 1.008 189.073853 1.709 189.112076 1.048 189.127731 1.346 189.164124 5.839 190.068756 4.615 191.143524 1.058 191.179596 1.74 192.048416 1.517 192.08461 8.513 193.12265 2.467 194.064209 2.267 194.10022 15.708 195.117279 1.102 195.137741 0.66 197.152664 0.957 199.147781 0.625 201.164566 1.588 202.069214 3.892 204.084717 8.44 206.100266 7.523 207.138702 0.997 207.174805 9.859 208.116043 7.442 209.116135 0.605 209.135773 0.904 209.154205 0.881 209.190582 1.429 214.068756 1.21 215.076767 1.473 216.084778 5.005 217.092163 0.849 218.100296 3.177 219.174698 5.653 220.079575 1.534 220.115677 1.75 222.095825 1.218 225.185364 41.762001 228.085281 1.41 230.100418 6.627 232.116302 1.927 234.095581 1.537 237.185516 10.822 242.100403 1.576 243.120911 0.8 244.116043 6.632 246.131729 4.464 248.110626 1.88 255.196121 3.196 258.131012 0.661 259.16922 0.738 260.147369 2.66 262.125946 0.842 272.148071 0.66 274.163574 1.767 277.181274 0.967 278.157898 4.434 279.194397 0.879 284.147552 10.224 289.180237 0.898 290.194427 1.704 292.172852 0.844 295.190857 2.892 302.158112 26.822001 304.173401 0.761 307.191803 0.926 314.194794 4.814 320.168518 100.0 325.20224 1.376 330.191101 1.083 332.167664 0.603 332.204895 25.070999 360.235748 1.935 384.23645 3.579 402.24704 23.093 420.257629 11.665 428.262726 0.892 490.262024 8.494 508.272766 15.264 END IONS BEGIN IONS TITLE=CCMSLIB00010133807 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133807 SCANS=4083 41.038738 8.22 43.017971 14.156 43.054367 23.475 44.979477 4.311 45.033627 2.617 53.002274 5.145 53.038712 2.638 55.017952 2.433 55.05431 39.283001 57.033558 13.838 57.069977 8.767 58.995068 13.266 59.049179 5.933 65.038658 4.387 67.054268 65.475998 69.033501 7.068 69.069908 53.188 70.995071 9.691 71.012825 4.094 71.049187 42.282001 71.085617 4.067 73.06485 2.471 77.038765 1.685 79.054268 27.659 81.069916 84.258003 83.049141 3.196 83.085579 21.57 85.010727 2.779 85.064789 6.805 89.023499 2.063 91.054283 22.716999 92.062119 3.663 93.05751 1.634 93.069939 29.792999 94.065178 1.889 95.049232 16.530001 95.085594 46.028999 97.010773 6.502 97.064896 13.351 97.10128 14.652 99.026451 2.889 99.044037 2.307 99.080521 15.961 100.021561 4.225 101.096298 2.097 103.054176 2.358 105.069962 17.892 107.072945 2.36 107.085625 44.099998 107.09407 1.464 108.080826 13.391 109.010597 1.611 109.064865 11.163 109.101257 84.936996 111.026443 33.421001 111.080528 8.769 112.021637 46.039001 113.029533 4.324 113.059784 18.474001 117.069962 3.173 119.085686 18.152 120.080833 3.656 121.064613 1.658 121.101326 23.278 123.026344 22.17 123.080521 8.529 123.116959 6.123 125.042053 42.912998 125.096222 11.188 126.0373 25.143 128.016876 2.117 129.069992 2.544 130.032242 8.252 130.07785 2.084 131.085617 4.896 132.080978 12.497 133.101379 6.767 135.02655 4.22 135.080521 2.607 135.116928 7.2 137.029694 1.43 137.042221 14.611 137.096176 9.739 137.132721 5.781 138.037399 3.484 139.112045 5.026 140.053055 14.83 141.054642 1.599 142.077911 4.081 143.085754 4.373 144.011246 1.76 144.080765 2.52 144.093872 1.771 145.10141 8.905 147.11705 9.728 148.034058 1.844 149.042145 2.333 149.09613 2.641 149.132614 7.155 150.037354 13.28 151.045181 21.767 151.05806 3.888 151.111496 2.192 152.053024 45.963001 153.060577 2.13 154.068939 1.864 155.085815 2.778 156.093353 5.47 157.101501 4.819 159.117264 4.329 160.11264 2.008 161.042282 3.397 161.132965 2.412 162.037415 1.762 163.044678 2.377 163.058136 3.761 163.112061 2.533 164.053085 100.0 165.060867 16.502001 165.12764 4.155 166.033875 2.008 166.068787 86.609001 168.048035 3.177 169.101608 2.134 170.109467 2.564 171.117355 2.928 173.132675 1.833 173.52179 3.092 173.524887 2.695 175.057739 4.606 176.053192 13.127 177.060577 2.14 177.12764 2.248 178.068878 58.879002 180.084366 2.959 189.074112 2.659 190.068741 7.181 192.084534 13.245 194.06427 2.433 194.100311 10.366 195.117279 1.714 202.069092 6.055 204.084564 13.132 206.100235 4.632 208.115952 2.429 214.068756 1.883 215.076767 2.293 216.084778 7.788 218.100067 3.366 220.114838 1.748 228.085587 2.156 230.100311 5.696 242.100433 2.33 244.115707 3.477 260.147125 1.37 278.157593 2.657 302.158264 1.751 320.168671 5.354 END IONS BEGIN IONS TITLE=CCMSLIB00010133808 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133808 SCANS=4084 41.038712 5.181 43.018021 1.382 43.054337 20.378 55.05431 2.125 57.033566 2.499 57.069981 1.957 59.049202 0.782 67.054245 2.988 69.033432 1.315 69.069893 14.734 71.049149 26.25 71.085518 1.208 73.064827 2.341 79.054375 0.88 81.069908 11.378 83.085556 7.22 85.064796 2.347 89.023323 1.124 93.069923 4.431 95.049171 1.614 95.085579 10.964 97.028603 0.612 97.064819 3.493 97.101288 7.126 99.044228 0.99 99.080528 7.114 100.021309 0.692 101.096199 4.149 105.069969 2.124 107.08564 13.488 109.064857 1.417 109.092583 0.792 109.101273 30.740999 109.110069 0.789 111.026329 1.029 111.080498 2.656 111.116898 0.803 112.021713 4.04 113.059784 17.535999 113.096169 1.551 117.054749 1.265 119.085655 3.109 121.101318 9.465 123.026955 0.804 123.080635 2.117 123.116974 3.743 125.042015 2.417 125.059067 0.676 125.096214 14.03 126.037392 2.66 127.0755 2.332 127.11187 3.878 128.016769 1.047 130.032379 0.775 131.070404 10.825 133.101471 2.385 135.117096 4.849 137.042206 0.632 137.096298 7.408 137.13266 16.502001 139.111969 15.973 140.053131 4.982 141.05481 11.379 141.127625 2.117 145.101608 1.628 147.11705 6.11 149.096222 1.179 149.13266 16.046 150.037506 1.154 151.045761 0.728 151.111908 2.153 152.053116 16.073999 153.091248 9.581 153.128189 0.654 154.069183 1.017 155.106964 3.462 155.14299 2.189 157.12262 1.76 159.065475 2.773 159.117416 2.094 160.112259 0.627 161.132553 2.123 163.111847 2.539 163.148239 2.162 164.036774 0.627 164.053162 28.163 164.069611 0.638 165.060852 4.888 165.091919 0.817 165.127762 7.798 166.035797 0.612 166.068832 99.894997 167.106735 0.829 167.143402 7.338 168.047913 2.18 171.101669 2.594 171.117569 1.523 173.133011 0.673 173.527512 1.753 175.148636 1.678 176.053528 3.248 177.127686 2.325 178.068924 62.752998 179.143219 1.033 180.047958 2.394 180.084869 1.095 181.123276 1.07 182.063782 0.727 183.13826 1.425 185.081909 0.834 189.073334 0.856 189.127731 1.346 189.164246 5.839 190.068817 1.411 191.143524 1.058 191.179596 1.74 192.048416 1.517 192.084671 6.568 193.122681 2.467 194.064163 2.267 194.10025 15.708 195.137741 0.66 199.147781 0.625 201.164566 1.588 202.069611 1.117 204.084839 7.366 206.100403 7.523 207.138702 0.997 207.174896 8.714 208.116013 7.442 209.116135 0.605 209.135773 0.904 209.154434 0.739 209.190582 1.429 216.084824 4.66 217.092163 0.849 218.100449 3.177 219.174774 5.653 220.079575 1.534 220.116226 1.75 222.095825 1.218 225.185455 14.527 228.084976 1.41 230.100449 6.627 232.116302 1.927 234.095581 1.537 237.185516 9.807 242.100372 1.576 243.120911 0.8 244.11618 6.632 246.131668 4.464 248.110626 1.88 255.19664 0.995 258.131012 0.661 259.16922 0.738 260.147461 2.66 262.125946 0.842 272.148071 0.66 274.163574 1.767 277.181213 0.835 278.158173 4.434 279.194397 0.879 284.147644 10.224 289.181366 0.6 290.194427 1.704 292.172852 0.844 295.18927 0.775 302.158142 26.822001 304.173401 0.761 314.194916 4.814 320.16861 100.0 325.200531 0.705 330.191101 1.083 332.167664 0.603 332.205048 25.070999 360.235748 1.935 384.236603 3.579 402.247162 20.309999 420.257568 11.665 428.26236 0.892 490.262299 2.077 508.272888 4.671 END IONS BEGIN IONS TITLE=CCMSLIB00010133809 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133809 SCANS=4085 41.038681 3.1 43.054317 4.485 69.069839 5.595 71.049103 10.379 73.064751 2.823 81.069885 4.059 83.085434 2.003 95.085548 4.431 97.065132 1.357 97.101311 1.764 99.080505 1.787 101.095909 1.657 107.08551 4.905 109.101234 8.84 113.059708 7.736 121.101326 2.81 123.116936 2.51 125.0961 8.158 127.111664 2.076 131.070236 10.699 135.116928 2.453 137.096405 2.491 137.12059 1.172 137.132523 21.061001 139.111801 9.117 141.054718 10.707 141.127335 1.548 143.106659 1.261 147.11702 2.63 149.132492 9.648 152.052872 5.852 153.091141 7.695 155.106644 2.407 155.143036 5.564 157.122452 2.938 159.065384 6.268 164.05307 7.657 165.060623 1.418 165.127563 4.08 166.068634 73.384003 167.143173 8.516 171.101761 4.266 173.518188 2.04 173.531677 1.276 178.06871 56.804001 178.087265 1.287 180.048096 2.941 183.138107 1.721 185.08046 1.459 189.112076 1.517 189.163834 3.855 192.084808 1.621 193.122589 2.1 194.100037 8.445 197.152664 1.386 204.085007 1.799 206.100037 5.437 207.174713 14.269 208.11618 3.062 209.154007 1.276 216.084595 1.228 219.174561 3.977 225.185333 60.443001 230.100494 3.449 237.185501 15.662 244.115952 1.773 246.131805 4.624 255.195953 4.626 277.181305 1.399 278.156952 1.19 284.147308 5.761 289.179474 1.299 295.191284 4.186 302.158051 21.856001 307.191803 1.341 314.194519 3.037 320.168365 100.0 325.203125 1.991 332.204742 25.406 384.236237 3.117 402.246948 33.423 420.25769 13.504 428.263092 1.279 490.261963 12.293 508.272736 22.091999 END IONS BEGIN IONS TITLE=CCMSLIB00010133810 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133810 SCANS=4086 41.038738 8.22 43.017971 14.156 43.054367 23.475 44.979477 4.311 45.033627 2.617 53.002274 5.145 53.038712 2.638 55.017952 2.433 55.05431 39.283001 57.033558 13.838 57.069977 8.767 58.995068 13.266 59.049179 5.933 65.038658 4.387 67.054268 65.475998 69.033501 7.068 69.069908 53.188 70.995071 9.691 71.012825 4.094 71.049187 42.282001 71.085617 4.067 73.06485 2.471 77.038765 1.685 79.054268 27.659 81.069923 84.258003 83.049141 3.196 83.085579 21.57 85.010727 2.779 85.064789 6.805 89.023499 2.063 91.054283 22.716999 92.062119 3.663 93.05751 1.634 93.069939 29.792999 94.065178 1.889 95.049232 16.530001 95.085594 46.028999 97.010773 6.502 97.064896 13.351 97.10128 14.652 99.026451 2.889 99.044037 2.307 99.080521 15.961 100.021561 4.225 101.096298 2.097 103.054176 2.358 105.069962 17.892 107.072945 2.36 107.085625 44.099998 107.09407 1.464 108.080826 13.391 109.010597 1.611 109.064865 11.163 109.101265 84.936996 111.026443 33.421001 111.080528 8.769 112.021637 46.039001 113.029533 4.324 113.059784 18.474001 117.069962 3.173 119.085686 18.152 120.080833 3.656 121.064613 1.658 121.101326 23.278 123.026344 22.17 123.080521 8.529 123.116959 6.123 125.042076 42.912998 125.096222 11.188 126.0373 25.143 128.016876 2.117 129.069992 2.544 130.032242 8.252 130.07785 2.084 131.085617 4.896 132.080978 12.497 133.101379 6.767 135.02655 4.22 135.080521 2.607 135.116928 7.2 137.029694 1.43 137.042221 14.611 137.096176 9.739 137.132721 5.781 138.037399 3.484 139.112045 5.026 140.053055 14.83 141.054642 1.599 142.077911 4.081 143.085754 4.373 144.011246 1.76 144.080765 2.52 144.093872 1.771 145.10141 8.905 147.11705 9.728 148.034058 1.844 149.042145 2.333 149.09613 2.641 149.132614 7.155 150.037354 13.28 151.045181 21.767 151.05806 3.888 151.111496 2.192 152.053024 45.963001 153.060577 2.13 154.068939 1.864 155.085815 2.778 156.093353 5.47 157.101501 4.819 159.117264 4.329 160.11264 2.008 161.042282 3.397 161.132965 2.412 162.037415 1.762 163.044678 2.377 163.058136 3.761 163.112061 2.533 164.053101 100.0 165.060867 16.502001 165.12764 4.155 166.033875 2.008 166.068787 86.609001 168.048035 3.177 169.101608 2.134 170.109467 2.564 171.117355 2.928 173.132675 1.833 173.524887 2.695 175.057739 4.606 176.053192 13.127 177.060577 2.14 177.12764 2.248 178.068893 58.879002 180.084366 2.959 189.074112 2.659 190.068741 7.181 192.084534 13.245 194.06427 2.433 194.100311 10.366 195.117279 1.714 202.069092 6.055 204.084564 13.132 206.100235 4.632 208.115952 2.429 214.068756 1.883 215.076767 2.293 216.084778 7.788 218.100067 3.366 220.114838 1.748 228.085587 2.156 230.100311 5.696 242.100433 2.33 244.115707 3.477 260.147125 1.37 278.157593 2.657 302.158264 1.751 320.168671 5.354 END IONS BEGIN IONS TITLE=CCMSLIB00010133811 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133811 SCANS=4087 41.038712 5.181 43.018021 1.382 43.054337 20.378 55.05431 2.125 57.033566 2.499 57.069981 1.957 59.049202 0.782 67.054245 2.988 69.033432 1.315 69.069893 14.734 71.049149 26.25 71.085518 1.208 73.064827 2.341 79.054375 0.88 81.069908 11.378 83.085556 7.22 85.064796 2.347 89.023323 1.124 93.069923 4.431 95.049171 1.614 95.085579 10.964 97.028603 0.612 97.064819 3.493 97.101288 7.126 99.044228 0.99 99.080528 7.114 100.021309 0.692 101.096199 4.149 105.069969 2.124 107.08564 13.488 109.064857 1.417 109.092583 0.792 109.101273 30.740999 109.110069 0.789 111.026329 1.029 111.080498 2.656 111.116898 0.803 112.021713 4.04 113.059784 17.535999 113.096169 1.551 117.054749 1.265 119.085655 3.109 121.101318 9.465 123.026955 0.804 123.080635 2.117 123.116974 3.743 125.042015 2.417 125.059067 0.676 125.096214 14.03 126.037392 2.66 127.0755 2.332 127.11187 3.878 128.016769 1.047 130.032379 0.775 131.070404 10.825 133.101471 2.385 135.117096 4.849 137.042206 0.632 137.096298 7.408 137.13266 16.502001 139.111969 15.973 140.053131 4.982 141.05481 11.379 141.127625 2.117 145.101608 1.628 147.11705 6.11 149.096222 1.179 149.13266 16.046 150.037506 1.154 151.045761 0.728 151.111908 2.153 152.053116 16.073999 153.091248 9.581 153.128189 0.654 154.069183 1.017 155.106964 3.462 155.14299 2.189 157.12262 1.76 159.065475 2.773 159.117416 2.094 160.112259 0.627 161.132553 2.123 163.111847 2.539 163.148239 2.162 164.036774 0.627 164.053177 28.163 164.069611 0.638 165.060852 4.888 165.091919 0.817 165.127762 7.798 166.035797 0.612 166.068848 99.894997 167.106735 0.829 167.143402 7.338 168.047913 2.18 171.101669 2.594 171.117569 1.523 173.133011 0.673 173.527512 1.753 175.148636 1.678 176.053528 3.248 177.127686 2.325 178.068939 62.752998 179.143219 1.033 180.047958 2.394 180.084869 1.095 181.123276 1.07 182.063782 0.727 183.13826 1.425 185.081909 0.834 189.073334 0.856 189.127731 1.346 189.164246 5.839 190.068817 1.411 191.143524 1.058 191.179596 1.74 192.048416 1.517 192.084671 6.568 193.122681 2.467 194.064163 2.267 194.10025 15.708 195.137741 0.66 199.147781 0.625 201.164566 1.588 202.069611 1.117 204.084839 7.366 206.100403 7.523 207.138702 0.997 207.174896 8.714 208.116013 7.442 209.116135 0.605 209.135773 0.904 209.154434 0.739 209.190582 1.429 216.084824 4.66 217.092163 0.849 218.100449 3.177 219.174774 5.653 220.079575 1.534 220.116226 1.75 222.095825 1.218 225.185455 14.527 228.084976 1.41 230.100449 6.627 232.116302 1.927 234.095581 1.537 237.185516 9.807 242.100372 1.576 243.120911 0.8 244.11618 6.632 246.131668 4.464 248.110626 1.88 255.19664 0.995 258.131012 0.661 259.16922 0.738 260.147461 2.66 262.125946 0.842 272.148071 0.66 274.163574 1.767 277.181213 0.835 278.158173 4.434 279.194397 0.879 284.147644 10.224 289.181366 0.6 290.194427 1.704 292.172852 0.844 295.18927 0.775 302.158142 26.822001 304.173401 0.761 314.194916 4.814 320.16861 100.0 325.200531 0.705 330.191101 1.083 332.167664 0.603 332.205078 25.070999 360.235748 1.935 384.236603 3.579 402.247162 20.309999 420.257568 11.665 428.26236 0.892 490.262299 2.077 508.272888 4.671 END IONS BEGIN IONS TITLE=CCMSLIB00010133812 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=QXRSDHAAWVKZLJ-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133812 SCANS=4088 41.038681 3.1 43.054317 4.485 69.069839 5.595 71.049118 10.379 73.064751 2.823 81.069885 4.059 83.085434 2.003 95.085548 4.431 97.065132 1.357 97.101311 1.764 99.080505 1.787 101.095909 1.657 107.08551 4.905 109.101234 8.84 113.059708 7.736 121.101326 2.81 123.116936 2.51 125.096153 8.158 127.111664 2.076 131.070251 10.699 135.116928 2.453 137.096405 2.491 137.12059 1.172 137.132568 21.061001 139.111801 9.117 141.054718 10.707 141.127335 1.548 143.106659 1.261 147.11702 2.63 149.132492 9.648 152.052872 5.852 153.091141 7.695 155.106644 2.407 155.143036 5.564 157.122452 2.938 159.065384 6.268 164.05307 7.657 165.060623 1.418 165.127563 4.08 166.068665 73.384003 167.143173 8.516 171.101761 4.266 173.518188 2.04 178.068756 56.804001 178.087265 1.287 180.048096 2.941 183.138107 1.721 185.08046 1.459 189.112076 1.517 189.163834 3.855 192.084808 1.621 193.122589 2.1 194.100067 8.445 197.152664 1.386 204.085007 1.799 206.100037 5.437 207.174713 14.269 208.11618 3.062 209.154007 1.276 216.084595 1.228 219.174561 3.977 225.185333 60.443001 230.100494 3.449 237.185425 15.662 244.115952 1.773 246.131805 4.624 255.195953 4.626 277.181305 1.399 278.156952 1.19 284.147308 5.761 289.179474 1.299 295.191284 4.186 302.157959 21.856001 307.191803 1.341 314.194519 3.037 320.168365 100.0 325.203125 1.991 332.204773 25.406 384.236237 3.117 402.246887 33.423 420.257385 13.504 428.263092 1.279 490.261993 12.293 508.272675 22.091999 END IONS BEGIN IONS TITLE=CCMSLIB00010133821 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133821 SCANS=4097 41.038666 0.358 50.015167 0.378 51.022972 7.988 52.018227 0.359 61.010616 0.276 62.015137 0.505 63.022938 15.292 65.038582 15.873 74.015106 0.196 75.022934 1.723 78.033798 7.23 78.03582 0.133 86.015091 0.182 87.022926 1.242 88.030724 0.25 89.038574 22.313 89.04126 0.249 95.056725 0.068 95.060341 13.694 95.063347 0.193 96.044342 11.688 96.047089 0.161 113.038574 0.218 114.046471 0.546 115.046608 0.126 115.049179 0.524 115.054214 100.0 115.057526 1.097 115.059914 0.768 115.06237 0.529 115.064445 0.069 115.068878 0.351 115.073174 0.281 117.069794 1.317 121.039581 3.02 132.057022 0.105 143.023041 0.3 143.038635 0.152 143.04245 0.38 143.049164 73.580002 143.051819 0.657 143.054291 0.536 143.059158 0.44 143.075195 0.26 149.715866 0.245 149.718536 0.07 154.947098 0.197 165.070099 0.059 170.976364 0.146 173.522186 0.127 176.970978 0.208 191.073212 0.28 192.080872 0.318 210.091446 0.104 218.084183 0.38 219.079285 0.075 219.091965 9.238 219.116486 0.119 237.04599 0.341 237.059296 0.258 237.08168 0.818 237.102692 46.812 237.158768 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010133822 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133822 SCANS=4098 51.022858 0.364 61.010616 0.587 78.033691 1.925 95.060265 11.498 96.044235 13.99 115.054123 79.564003 115.062096 1.125 115.06871 0.747 115.073174 0.598 117.069794 2.8 121.039581 6.421 143.023041 0.639 143.049149 100.0 143.059814 0.936 143.075195 0.553 154.947098 0.419 170.976364 0.31 173.522003 0.27 176.970978 0.443 219.092224 6.651 219.116486 0.252 237.04599 0.725 237.059296 0.548 237.08168 1.739 237.102692 99.532997 237.158768 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010133823 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133823 SCANS=4099 51.022858 0.457 61.010479 0.632 78.033646 2.419 95.060204 10.425 96.044189 17.584 115.0541 100.0 115.062096 1.414 115.06871 0.938 115.073174 0.752 117.069733 2.511 121.039513 4.1 143.049103 69.154999 143.059372 0.991 143.07515 0.384 219.092545 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010133824 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133824 SCANS=4100 95.060265 3.892 96.04425 0.461 115.055077 0.346 117.069786 0.857 121.039597 1.785 143.049164 15.092 154.947098 0.421 170.976364 0.312 173.522003 0.272 176.970978 0.445 219.092194 6.134 219.116486 0.254 237.04599 0.729 237.059296 0.551 237.08168 1.747 237.102692 100.0 237.158768 0.524 END IONS BEGIN IONS TITLE=CCMSLIB00010133825 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133825 SCANS=4101 61.010731 0.587 78.033844 0.574 95.060303 11.498 96.044312 7.54 115.054192 25.209 117.069832 2.8 121.039604 6.421 143.023041 0.639 143.049179 100.0 143.060181 0.936 143.075226 0.553 219.092209 6.651 237.102753 4.636 END IONS BEGIN IONS TITLE=CCMSLIB00010133826 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133826 SCANS=4102 51.022865 0.457 61.010479 0.632 78.033653 2.419 95.060211 10.425 96.044205 17.584 115.054108 100.0 115.062126 1.414 115.06871 0.938 115.073013 0.752 117.06974 2.511 121.039528 4.1 143.049118 69.154999 143.059387 0.991 143.075134 0.384 219.092529 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010133827 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133827 SCANS=4103 95.060371 5.0 96.044319 0.679 115.054817 0.462 117.070015 0.946 121.039726 2.099 143.049255 19.789 173.522003 0.4 219.092163 7.197 237.045929 0.673 237.059174 0.429 237.102631 100.0 237.158112 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010133828 PEPMASS=237.102 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=MCE-DRUG NAME=887603-94-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 INCHI=InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2 INCHIAUX=QZWYXEBIQWJXAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133828 SCANS=4104 78.033623 0.574 95.060051 11.127 96.044083 8.677 115.053963 28.256001 117.069626 3.381 121.039391 6.397 143.048935 100.0 143.060181 1.428 143.075226 0.843 219.092148 6.032 237.102722 3.83 END IONS BEGIN IONS TITLE=CCMSLIB00010133839 PEPMASS=426.019 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=MCE-DRUG NAME=AT-007 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12 INCHI=InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) INCHIAUX=ORQGHAJIWGGFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133839 SCANS=4115 42.033901 3.77 44.013161 0.713 44.979393 26.566 47.334267 0.483 51.004128 0.36 51.022964 0.708 53.002247 0.343 53.038612 0.468 57.0135 0.261 62.015129 0.314 63.022923 7.117 64.018143 0.412 65.038574 4.658 68.97934 1.083 68.994652 0.297 73.01062 0.385 75.004082 1.037 75.022911 1.27 76.018127 0.432 80.049423 0.281 82.994987 2.267 90.033798 0.694 97.010597 1.969 100.021538 0.304 101.019829 0.265 102.033836 0.91 103.041649 0.318 106.995003 0.987 108.002708 1.547 109.008545 0.262 109.010612 11.133 110.989883 5.496 111.00116 0.902 113.039742 0.321 120.002869 0.323 120.04438 1.075 121.010551 3.019 122.005844 0.777 123.997757 0.267 124.021492 0.624 125.005531 0.443 125.01973 2.45 130.040039 1.133 132.018204 1.269 132.024429 1.724 133.026016 0.754 134.005951 2.689 134.040283 0.323 134.989868 34.066002 135.000473 0.638 135.013702 1.927 135.985107 7.234 135.997711 0.502 137.005783 0.846 138.0009 0.231 139.001297 1.897 140.03064 1.904 144.998154 0.239 145.026031 2.91 146.005936 2.823 147.013779 0.714 149.005463 0.89 149.707428 0.318 149.710907 0.371 149.712662 0.653 149.715714 1.644 149.719238 0.803 149.723526 0.254 150.000763 0.545 150.035004 0.922 151.008591 4.818 151.032303 0.793 152.009232 0.546 152.01651 68.927002 152.030624 11.111 153.995636 1.426 156.991852 3.623 162.000824 1.08 163.022781 0.257 165.011871 1.823 166.012375 0.353 166.01976 11.45 168.991974 0.579 170.041183 0.334 172.037201 1.085 173.518509 0.74 173.5215 0.489 173.523956 0.872 173.526154 0.553 173.529144 0.571 174.982483 0.247 175.008881 0.238 175.990463 3.232 175.996902 0.243 176.998154 1.212 177.011871 13.99 177.995941 6.27 179.027603 6.438 180.011475 0.808 184.002899 5.739 188.998199 5.959 193.007141 1.08 194.007095 0.317 194.995056 0.773 196.00293 19.907 196.006454 8.682 204.009186 23.993999 205.007019 0.923 208.99826 0.497 214.014038 0.253 215.996841 0.483 215.999756 0.38 216.004333 1.157 216.009293 100.0 216.021378 0.379 216.057739 0.629 217.016953 3.251 218.025177 1.065 220.021851 0.348 221.029999 0.361 222.037628 0.661 223.017624 1.551 223.045334 0.298 226.046921 0.276 229.004669 3.923 231.020142 29.224001 231.027008 0.267 232.027908 0.635 233.992523 0.494 234.019867 16.926001 255.017517 0.601 291.033203 3.936 292.040863 0.65 323.00531 0.622 324.013153 2.62 352.007416 6.791 365.002991 0.523 380.013702 15.538 382.02948 9.528 426.019043 24.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010133840 PEPMASS=426.019 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=MCE-DRUG NAME=AT-007 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12 INCHI=InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) INCHIAUX=ORQGHAJIWGGFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133840 SCANS=4116 44.979271 6.693 47.334267 0.483 97.01049 0.827 108.002579 1.542 109.010468 3.597 110.9897 1.374 121.01049 3.019 122.005836 0.762 124.021454 0.624 134.006088 1.236 134.989822 34.066002 134.999878 0.638 135.985092 7.234 135.997665 0.502 137.005783 0.846 149.005356 0.89 150.000763 0.545 151.00856 4.818 151.032227 0.793 152.016464 42.792999 152.028763 1.093 153.995636 1.426 165.011871 1.823 166.01976 11.45 172.037369 0.765 173.518509 0.74 173.529144 0.571 177.011887 13.99 177.995941 6.27 179.027603 6.438 184.003235 0.571 188.998138 1.734 193.007141 1.08 196.003082 19.907 196.006454 8.682 204.009323 17.937 205.00705 0.923 216.009399 100.0 216.057739 0.629 217.016937 3.251 218.025223 1.065 223.017624 1.551 229.004807 3.923 231.020233 21.695 232.027832 0.635 233.992523 0.494 234.019989 16.926001 255.017776 0.601 291.033386 3.936 292.040863 0.65 323.00531 0.622 324.013306 2.62 352.007446 6.791 365.002991 0.523 380.013702 15.538 382.02948 9.528 426.019043 24.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010133841 PEPMASS=426.019 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=MCE-DRUG NAME=AT-007 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12 INCHI=InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) INCHIAUX=ORQGHAJIWGGFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133841 SCANS=4117 44.979271 6.693 97.01049 0.827 108.002579 1.542 109.010468 3.597 110.9897 1.374 121.01049 3.019 122.005836 0.762 124.021454 0.624 134.006088 1.236 134.989807 34.066002 134.999878 0.638 135.985092 7.234 135.997665 0.502 137.005783 0.846 149.005356 0.89 150.000763 0.545 151.00856 4.818 151.032227 0.793 152.016388 40.160999 152.028763 1.093 153.995483 1.426 165.011963 1.823 166.019745 11.45 172.037369 0.765 173.529144 0.571 177.011887 13.99 177.995941 6.27 179.027618 6.438 184.003235 0.571 188.998138 1.734 196.003082 19.907 204.009308 17.937 205.00705 0.923 216.009415 100.0 216.057739 0.629 217.016968 3.251 218.024963 1.065 223.017273 1.551 229.004807 3.923 231.02037 9.626 232.027832 0.635 233.992523 0.494 234.02005 16.926001 255.017776 0.601 291.033386 3.936 292.040863 0.65 323.00531 0.622 324.013519 2.62 352.008453 1.257 END IONS BEGIN IONS TITLE=CCMSLIB00010133842 PEPMASS=426.019 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=MCE-DRUG NAME=AT-007 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12 INCHI=InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) INCHIAUX=ORQGHAJIWGGFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133842 SCANS=4118 134.98999 6.506 152.016525 90.622002 153.995911 1.637 165.011703 2.222 166.019775 16.908001 173.517563 1.076 177.011948 3.928 177.995941 4.455 179.027618 9.248 193.007141 2.288 196.006454 18.385 204.009766 1.931 216.009354 100.0 217.0168 2.002 218.025711 1.173 223.018005 3.065 231.020172 45.942001 234.019882 20.215 324.012665 1.723 352.007324 14.381 365.002991 1.108 380.013672 32.904999 382.029449 20.177 426.019043 12.737 END IONS BEGIN IONS TITLE=CCMSLIB00010133843 PEPMASS=426.019 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=MCE-DRUG NAME=AT-007 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12 INCHI=InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) INCHIAUX=ORQGHAJIWGGFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133843 SCANS=4119 47.334267 1.976 152.016541 49.687 166.019699 7.04 173.51915 3.032 179.027328 3.475 196.006424 8.491 216.009354 34.105 231.020233 22.040001 234.019897 8.579 352.006866 2.426 380.013733 29.118999 382.029541 37.546001 426.019043 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133844 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133844 SCANS=4120 41.026077 0.81 42.033909 3.105 48.272289 0.216 51.022991 3.108 52.019905 0.462 52.022854 0.651 52.030849 0.207 53.002293 0.249 53.026077 0.532 53.038639 0.387 54.033867 21.447001 55.029152 0.299 55.041721 0.526 56.049416 3.205 63.022945 1.414 65.038589 0.845 66.033844 0.933 67.029076 0.286 68.0495 0.77 70.065018 0.62 76.018188 0.255 78.033806 2.473 80.036903 1.358 80.049187 1.445 81.044754 0.408 82.02877 0.993 82.052551 0.332 86.015129 0.258 87.022934 1.454 88.030724 0.281 89.038582 1.829 90.046387 0.402 95.049149 0.412 95.060432 0.293 96.044365 6.934 97.075928 26.747 98.015144 0.247 99.023018 0.343 104.049385 14.989 109.039444 0.769 110.015205 0.283 111.022949 0.448 113.038605 1.524 114.033958 0.2 114.046394 0.295 115.041733 0.305 115.054253 23.322001 115.056313 0.333 117.05722 1.659 118.065086 0.491 122.015182 0.278 123.035553 0.264 123.050133 0.381 123.055237 57.568001 123.060616 0.339 123.064148 0.599 127.049835 0.54 137.038635 0.784 138.046463 0.264 139.054306 4.082 140.049545 1.562 140.062134 0.971 141.057419 0.307 141.065887 2.794 149.709473 0.372 149.713165 0.382 149.715347 0.746 149.717819 0.447 149.72049 0.408 149.72406 0.319 149.731949 0.208 150.046417 0.224 152.049545 0.498 152.062149 0.41 154.065323 0.246 161.038712 2.124 162.046539 2.111 163.041641 0.199 163.054337 8.045 164.049606 1.437 164.06218 1.867 165.057449 0.501 165.070038 11.348 166.065292 4.727 166.07785 0.674 167.07312 15.655 168.036972 0.187 168.056961 0.233 169.064957 0.25 173.518112 0.625 173.52269 0.72 173.524933 0.801 173.528015 0.655 174.046799 0.256 177.057587 0.386 178.065338 0.441 180.081039 1.1 182.097 0.385 184.075897 0.336 188.049881 0.369 189.057602 0.318 190.065323 3.081 191.060455 0.387 191.062653 0.264 191.07312 40.650002 191.083298 0.318 192.060577 0.427 192.068359 1.205 192.080948 59.944 192.091095 0.239 192.101471 0.429 193.077454 0.882 193.080643 0.41 193.088806 100.0 193.099319 0.598 194.060364 0.218 194.084 0.357 194.096725 0.314 201.057602 0.416 202.065399 0.349 203.060822 0.25 207.092148 1.582 208.099915 1.723 210.09198 0.422 220.087585 4.127 221.0952 0.711 222.071945 0.885 232.077072 0.389 235.099365 0.412 237.08316 0.78 239.06218 0.597 252.069748 1.058 265.078339 1.622 296.120636 0.496 300.107361 0.535 316.12619 0.84 317.132843 0.651 344.121826 4.878 360.163055 0.417 372.127411 5.526 468.194672 30.489 END IONS BEGIN IONS TITLE=CCMSLIB00010133845 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133845 SCANS=4121 42.033813 0.713 52.019905 0.807 52.022854 1.138 54.033672 3.487 56.049309 5.572 70.064995 1.084 78.033562 1.061 80.049187 2.526 96.044136 3.741 97.075806 35.226002 104.049248 16.181999 109.039444 1.344 117.057167 2.9 118.065086 0.859 123.055122 84.852997 123.064148 1.047 127.049835 0.943 141.065887 4.884 167.073044 6.078 173.518112 1.093 173.521301 1.094 173.522934 1.259 173.528015 1.144 180.081039 1.923 182.097 0.672 191.073441 4.396 192.060577 0.746 192.081039 33.532001 192.101471 0.75 193.088943 100.0 207.092148 2.765 208.099915 3.012 210.09198 0.738 220.087585 7.213 221.0952 1.244 222.071945 1.546 232.077072 0.68 235.099365 0.72 237.08316 1.363 239.06218 1.043 252.069748 1.85 265.078339 2.836 296.120636 0.867 300.107361 0.936 316.12619 1.469 317.132843 1.138 344.121826 8.527 360.163055 0.729 372.127411 9.658 468.194672 53.292 END IONS BEGIN IONS TITLE=CCMSLIB00010133846 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133846 SCANS=4122 42.033813 0.713 54.033672 3.487 56.049309 5.572 70.064995 1.084 78.033562 1.061 80.049187 2.526 96.044136 3.741 97.075806 35.226002 104.049248 16.181999 109.039444 1.344 117.057167 2.9 118.065086 0.859 123.055122 84.852997 123.064148 1.047 127.049835 0.943 141.065887 4.884 167.073044 6.078 173.518112 1.093 173.521301 1.094 173.523743 1.259 180.081039 1.923 182.097 0.672 191.073441 4.396 192.060577 0.746 192.081039 33.532001 192.101471 0.75 193.088943 100.0 207.092148 2.765 208.099915 3.012 210.09198 0.738 220.087585 7.213 221.0952 1.244 222.071945 1.546 232.077072 0.68 235.099365 0.72 237.08316 1.363 239.06218 1.043 252.069748 1.85 265.078339 2.836 296.120636 0.867 300.107361 0.936 316.12619 1.469 317.132843 1.138 344.121826 8.527 360.163055 0.729 372.127411 9.658 END IONS BEGIN IONS TITLE=CCMSLIB00010133847 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133847 SCANS=4123 52.019905 1.515 52.022854 2.134 173.521942 1.944 173.528015 2.147 468.194672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133848 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133848 SCANS=4124 42.03389 0.713 54.033703 3.341 56.049309 5.572 70.064941 1.084 80.049217 2.526 96.044151 3.476 97.075821 35.226002 104.049263 16.181999 109.039413 1.344 117.057198 2.9 118.065178 0.859 123.055138 84.852997 123.064224 1.047 127.049835 0.943 141.065872 4.884 167.07312 6.078 173.521301 1.094 180.0811 1.923 191.073624 3.387 192.060547 0.729 192.0811 33.532001 192.101364 0.75 193.088989 100.0 207.092209 2.51 208.099869 3.012 210.091888 0.738 220.087753 6.395 221.09581 1.244 222.072189 1.385 235.099365 0.72 237.083237 0.971 239.062195 1.043 252.069641 1.454 265.0784 2.531 300.10788 0.936 316.125488 0.931 317.133667 0.986 344.121918 6.967 360.163055 0.729 372.127625 7.162 END IONS BEGIN IONS TITLE=CCMSLIB00010133849 PEPMASS=468.194 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=MCE-DRUG NAME=319460-94-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+ INCHIAUX=JXSVVZKPEDIRTN-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133849 SCANS=4125 52.019905 1.515 52.022854 2.134 173.528015 2.147 468.19458 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133850 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133850 SCANS=4126 40.030842 1.125 41.038662 7.97 42.03389 3.422 43.017906 5.424 43.054298 1.465 44.013142 1.39 44.049549 0.528 45.033569 31.926001 50.015167 0.832 51.022972 9.484 52.030796 1.255 53.002319 0.357 53.038628 1.099 55.017883 2.934 55.054268 6.281 56.049519 2.81 57.057327 2.5 57.069965 0.557 58.028759 4.522 59.049194 0.486 63.022926 0.462 65.038567 17.23 66.046387 39.168999 66.048454 0.465 67.054222 7.029 68.049461 2.978 69.033485 6.749 69.057274 1.021 69.06987 20.403 70.065125 3.107 71.049133 4.643 72.080742 44.563 73.064781 41.134998 75.044083 0.387 76.030731 0.387 77.038551 5.469 78.046387 4.135 79.017815 0.667 79.05423 5.313 80.049469 0.677 80.062073 0.378 81.069885 4.332 82.065125 1.897 83.085541 1.922 84.044395 0.874 84.080788 1.694 90.046394 0.535 91.05423 7.506 93.033493 0.85 93.069893 3.297 94.041306 47.870998 94.044418 0.571 94.065193 0.497 95.049126 4.892 95.072937 0.343 95.085556 3.242 96.080772 0.862 97.064804 13.795 97.088638 0.429 97.101166 0.39 98.096481 1.912 100.075623 24.476 101.059738 1.599 103.054253 0.561 105.033501 1.855 105.044693 0.78 105.069931 1.293 106.041367 0.464 107.049156 7.698 107.085541 2.844 108.056961 0.839 108.080788 0.645 109.064835 5.495 109.101204 2.616 110.096451 1.0 111.068001 0.46 112.075623 0.386 112.112099 35.422001 113.096054 0.704 115.054268 1.768 117.069893 6.928 117.102081 13.064 119.049217 0.948 119.085564 3.009 121.064796 5.122 121.101219 1.877 122.036232 29.563 122.096413 0.725 123.04406 7.419 123.080437 2.427 124.051849 0.373 124.112106 3.345 126.046448 0.461 126.091393 4.053 126.127785 0.426 129.069992 1.214 131.049194 1.26 131.085602 1.051 133.06488 1.002 135.044083 16.889999 135.047333 0.283 135.080505 3.611 136.051926 18.450001 136.112122 1.732 137.059738 100.0 137.062241 1.371 137.06456 0.755 137.083649 0.634 137.119995 0.28 138.067627 3.072 138.091385 1.065 138.127808 3.459 139.075378 1.946 140.107071 17.0 141.069931 0.47 143.049347 0.779 143.085663 0.849 144.057129 0.452 144.101959 1.357 145.064835 4.158 145.101334 0.953 146.072662 0.741 147.08049 3.073 148.052048 0.451 148.088364 1.422 149.059784 4.52 149.09613 3.359 149.703781 0.563 149.711212 0.85 149.71344 0.86 149.715454 3.033 149.724762 0.647 149.732513 0.377 150.127701 0.418 151.075424 15.914 151.135574 0.361 152.062012 0.843 152.107101 1.027 152.143417 1.769 153.069885 0.702 154.122726 10.301 155.085663 0.659 157.064896 2.919 157.101257 0.883 158.117584 1.5 159.080566 2.238 160.051971 0.958 161.059738 0.845 161.096298 0.692 162.067627 1.636 163.075455 19.865999 164.062347 0.334 164.083298 2.361 164.107117 3.585 165.069962 1.28 165.091293 0.446 165.115204 0.477 166.122818 2.088 167.070297 0.365 169.06517 0.712 169.086166 0.509 169.101578 0.449 170.072784 0.4 170.117661 0.402 171.080719 2.578 172.08847 0.779 173.060104 0.621 173.096405 1.542 173.517426 0.946 173.521164 0.746 173.52417 1.622 174.067902 0.932 175.075577 6.707 176.062408 0.723 176.083344 0.676 177.07019 0.603 177.091171 57.598 178.077896 3.399 179.085739 1.36 179.106857 7.569 179.130692 0.508 180.138474 2.218 180.174927 1.792 181.064911 1.427 183.08075 0.916 184.088501 0.456 185.060333 0.352 185.096359 1.455 185.132721 0.62 186.067795 0.523 186.104431 0.491 187.075653 5.836 187.112137 0.643 188.083496 0.922 189.091293 5.876 190.099045 1.085 191.106857 2.032 193.065125 0.36 193.122482 0.589 194.072968 0.461 194.190536 51.228001 195.081024 0.451 195.101868 0.896 197.096344 1.218 198.10437 0.454 199.075333 0.574 199.112137 0.879 200.083481 0.43 201.091278 2.774 201.12767 0.386 202.077667 0.409 202.099014 0.894 203.106995 3.896 204.114975 0.562 205.12265 2.589 205.159088 0.364 208.169846 14.133 209.096329 0.607 209.117508 54.095001 210.067917 0.362 211.07576 0.363 211.112167 0.84 213.091446 1.482 213.127838 2.689 214.099274 0.637 215.107101 3.796 216.114853 0.891 217.122726 2.85 219.138306 1.228 222.185593 38.120998 223.133301 0.641 225.091476 0.666 225.127579 0.495 226.180618 2.831 227.107086 2.324 227.143417 0.566 229.122726 5.217 230.130722 0.394 231.138336 1.352 233.153961 0.699 235.133423 0.589 239.143616 0.445 241.122894 0.518 242.130554 0.671 242.154282 1.256 243.138351 2.368 244.146164 1.698 245.153946 4.098 247.133514 0.493 253.122772 1.103 253.159302 0.344 254.166809 0.868 255.138382 0.675 257.154175 1.465 259.133179 1.371 259.169617 1.057 261.14859 1.122 262.180267 1.031 269.154205 1.099 271.170044 0.701 273.14917 0.91 275.164215 0.37 277.18042 0.655 285.149139 2.119 285.185486 3.163 291.195831 0.503 295.169678 0.399 300.209381 0.346 301.180328 0.552 303.160248 0.358 309.185486 0.628 311.201538 0.341 313.18045 0.854 315.194763 0.389 317.21167 0.822 327.19632 0.43 331.190704 0.518 334.238098 0.603 341.211578 0.342 346.237915 0.642 401.268097 0.743 418.29715 2.463 436.306976 3.096 534.390747 0.99 552.403076 0.896 END IONS BEGIN IONS TITLE=CCMSLIB00010133851 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133851 SCANS=4127 45.03347 8.128 55.054317 5.659 69.069679 20.288 71.048973 5.593 72.080544 27.372 73.064568 45.036999 97.06456 21.962999 100.075462 93.319 107.048904 7.769 109.064682 7.799 117.069618 8.198 117.102036 100.0 121.06459 7.907 135.043732 12.554 136.051819 14.359 137.059662 43.751999 138.127747 9.18 139.075302 8.49 140.106918 11.072 145.064758 5.993 149.059677 7.268 149.095825 5.884 151.075439 22.452999 154.12265 15.977 163.075363 29.236 173.517426 7.244 173.523285 12.219 175.075302 9.86 177.091263 29.408001 179.10701 11.763 189.091721 5.561 208.169724 11.862 209.117508 38.219002 222.185486 38.361 229.122604 7.52 285.185455 8.822 401.268097 5.686 418.29715 18.858 436.307159 23.698 534.390747 7.577 552.403076 6.861 END IONS BEGIN IONS TITLE=CCMSLIB00010133852 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133852 SCANS=4128 45.03347 8.71 55.054317 6.064 69.069679 21.740999 71.048973 5.994 72.080544 29.332001 73.064568 48.262001 97.06456 23.535 100.075485 100.0 107.048904 8.325 109.064682 8.357 117.069618 8.785 117.102142 19.455 121.06459 8.473 135.043732 13.453 136.051819 15.387 137.059662 46.884998 138.127747 9.837 139.075302 9.098 140.106857 11.865 145.064758 6.422 149.059677 7.789 149.095825 6.305 151.075439 24.059999 154.12265 17.121 163.075363 31.329 173.523972 13.094 175.075302 10.566 177.091415 31.513 179.10701 12.606 189.091721 5.96 208.169922 12.711 209.117722 40.956001 222.185379 9.441 229.122604 8.059 END IONS BEGIN IONS TITLE=CCMSLIB00010133853 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133853 SCANS=4129 73.06456 22.879999 100.075409 35.228001 117.101997 100.0 140.10701 6.041 173.517426 7.244 177.090759 8.834 208.169388 6.675 209.117279 33.805 222.185516 38.361 285.185455 8.822 401.268097 5.686 418.29715 18.858 436.307037 21.837999 END IONS BEGIN IONS TITLE=CCMSLIB00010133854 PEPMASS=552.401 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=MCE-DRUG NAME=Aliskiren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 INCHIAUX=UXOWGYHJODZGMF-QORCZRPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133854 SCANS=4130 117.102104 100.0 173.522568 33.77 436.307281 68.796997 534.390747 21.996 552.403076 19.917 END IONS BEGIN IONS TITLE=CCMSLIB00010133855 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133855 SCANS=4131 43.02916 0.5 45.0448 0.332 51.022976 0.313 55.029129 1.7 57.01355 0.531 61.519901 0.251 67.029083 0.459 70.040016 0.39 75.022926 0.549 76.018181 0.221 77.002167 0.142 77.013458 0.13 82.039993 0.477 83.029152 1.892 89.038597 0.287 92.049492 0.25 95.049171 0.277 96.044449 0.196 99.022942 0.243 100.018196 0.685 102.033859 0.592 105.04483 0.106 109.028442 0.362 109.044815 0.128 112.031921 1.33 116.049522 0.792 117.04483 0.103 118.028786 0.101 120.044411 0.781 121.039665 0.113 121.044891 0.278 122.040146 0.141 123.024033 0.231 125.039764 0.145 126.033882 1.347 127.029114 0.449 127.0429 0.17 129.034607 0.21 129.044785 2.797 130.0289 0.26 130.040024 1.08 132.024475 0.328 133.044907 0.129 137.027237 0.848 137.039719 0.099 138.035049 1.631 139.018982 0.18 139.030304 1.066 143.060471 0.498 144.044495 1.264 144.055847 0.249 145.03978 0.272 146.040085 1.085 146.052551 0.103 147.024017 0.181 147.03537 0.368 147.055374 0.249 148.019348 0.173 149.039841 0.55 149.045929 0.555 149.051056 0.147 149.700256 0.176 149.703079 0.209 149.709671 0.23 149.712967 0.367 149.715576 0.57 149.718491 0.325 149.720428 0.105 149.722626 0.105 149.724869 0.292 149.732651 0.095 150.035065 3.432 151.042877 0.366 153.045135 1.697 154.028854 0.701 154.040054 3.98 155.024094 0.104 155.035248 0.454 156.055664 0.282 157.019897 0.155 157.03978 0.281 159.035553 0.138 164.050735 0.655 165.046204 0.183 166.029816 0.111 170.071442 0.419 171.05542 0.392 171.066742 0.986 172.050735 0.521 173.046082 0.355 173.051224 0.59 173.515167 0.248 173.521835 0.434 173.524277 0.497 173.527161 0.466 174.035172 8.326 174.046417 1.149 175.019104 0.104 175.030441 3.173 176.038422 0.126 177.046082 7.513 181.041245 0.159 181.046295 0.1 181.051056 12.129 182.035141 0.12 184.030685 0.147 187.030579 0.311 191.061417 0.662 192.056824 0.17 194.052689 0.134 195.056641 0.124 198.066376 0.586 198.077591 0.522 199.061691 0.689 201.046143 0.311 201.057327 1.658 202.041321 2.399 204.056946 2.956 209.046112 0.273 210.067734 0.135 211.041855 0.137 212.043518 0.139 213.051224 0.142 214.059143 0.574 218.072845 0.124 219.067947 6.699 220.052032 0.466 222.067795 0.127 222.077911 0.14 226.07251 0.313 227.056702 0.138 229.052338 12.847 241.046265 0.426 242.054062 0.22 245.070908 0.286 246.020203 0.305 246.059738 0.195 246.063751 0.692 246.066757 0.429 246.078812 100.0 246.090698 0.565 246.093552 0.642 246.09816 0.235 247.062897 1.832 247.081802 0.109 265.066162 0.213 270.049103 1.611 285.072723 1.884 288.126282 11.814 572.192688 2.259 END IONS BEGIN IONS TITLE=CCMSLIB00010133856 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133856 SCANS=4132 149.703079 0.458 173.515167 0.543 173.520554 0.895 173.527893 1.02 174.034882 1.602 177.046066 0.557 181.050812 0.635 191.060623 0.475 204.056808 2.438 219.068008 2.76 229.052353 5.794 245.070862 0.627 246.020203 0.667 246.07901 100.0 270.049225 3.524 285.07309 3.228 288.126587 18.775999 572.192688 4.944 END IONS BEGIN IONS TITLE=CCMSLIB00010133857 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133857 SCANS=4133 173.515167 0.703 173.527145 1.322 174.034882 2.076 177.046066 0.722 181.050812 0.823 191.060623 0.616 204.056808 3.16 219.067978 3.577 229.052338 7.51 245.070694 0.626 246.078857 100.0 270.049286 4.568 285.072235 1.487 288.12619 1.252 END IONS BEGIN IONS TITLE=CCMSLIB00010133858 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133858 SCANS=4134 149.703079 9.262 173.520554 18.106001 288.126678 29.358 572.192688 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133859 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133859 SCANS=4135 173.528763 0.884 219.0681 0.546 229.052414 0.853 245.070999 0.627 246.020203 0.667 246.079117 100.0 270.049103 1.269 285.073395 3.228 288.126617 18.775999 END IONS BEGIN IONS TITLE=CCMSLIB00010133860 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133860 SCANS=4136 173.515167 0.703 174.034882 2.076 177.046066 0.722 181.050812 0.823 191.060623 0.616 204.056808 3.16 219.067871 3.577 229.052277 7.51 245.070694 0.626 246.078842 100.0 270.049286 4.568 285.072235 1.487 288.12619 1.252 END IONS BEGIN IONS TITLE=CCMSLIB00010133861 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133861 SCANS=4137 173.519424 10.875 288.126678 29.358 572.192688 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133862 PEPMASS=572.19 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=MCE-DRUG NAME=Umbralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 INCHIAUX=IUVCFHHAEHNCFT-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133862 SCANS=4138 173.527878 0.826 219.0681 0.546 229.052414 0.853 245.070999 0.627 246.020203 0.667 246.079147 100.0 270.049103 1.269 285.073395 3.228 288.126617 18.775999 END IONS BEGIN IONS TITLE=CCMSLIB00010133868 PEPMASS=258.088 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=MCE-DRUG NAME=RX-3117 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1 INCHIAUX=QLLGKCJUPWYJON-HLTSFMKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133868 SCANS=4144 40.018272 3.215 42.033897 5.21 43.02916 0.836 44.013176 0.529 47.02924 0.223 51.022984 0.367 52.018227 11.519 53.038574 7.823 54.033859 0.249 55.017784 0.198 55.054329 0.079 57.013504 0.304 59.029102 0.193 60.019749 0.117 63.022964 0.144 65.038506 0.381 66.021286 0.091 67.029068 7.472 68.013084 5.893 68.036911 0.184 68.049484 0.247 69.008339 0.409 69.04467 10.247 70.028748 0.176 71.023933 0.73 71.029175 0.208 72.036957 0.265 73.008461 0.122 73.044746 2.714 77.038605 0.149 78.033852 0.252 79.029068 0.347 79.05423 0.132 80.049454 1.004 81.033401 4.427 81.044792 0.165 81.05735 0.078 83.029068 4.793 83.047798 0.941 85.039597 0.912 85.044823 0.078 90.033897 0.117 92.04953 0.191 93.044762 0.081 94.039955 5.792 94.065155 0.683 95.020393 0.154 95.023964 36.914001 95.026901 0.48 95.030251 0.189 95.049171 0.578 96.044418 0.693 97.028496 0.075 97.039696 0.368 97.04483 0.26 98.0401 0.581 99.024048 0.587 100.031914 0.403 101.039749 3.471 104.049461 2.842 105.044746 0.374 106.028748 0.374 106.065147 0.111 108.044495 0.446 109.028351 0.333 110.040031 0.327 110.06002 0.1 111.024063 0.232 111.042732 1.129 111.047897 0.115 112.032158 0.475 112.04319 0.102 112.045914 0.38 112.050514 100.0 112.054276 1.16 112.057274 1.765 112.064728 0.895 112.068634 0.744 112.073921 0.366 112.079071 0.162 113.034599 0.224 117.044746 0.112 119.060341 0.786 120.044502 0.099 121.039619 0.13 121.07608 0.343 122.034912 0.721 122.060059 0.152 124.039352 0.201 124.055748 0.43 126.034966 0.193 126.055 0.918 128.050613 0.682 129.034653 2.698 129.044678 0.148 131.047928 0.108 131.060455 2.422 132.04451 0.437 132.068329 0.182 134.023743 0.18 134.040237 0.141 134.060135 0.299 135.047943 0.13 136.039551 0.097 136.043243 0.097 137.050995 0.232 138.034973 0.868 146.071365 0.245 147.055359 0.456 148.063126 0.084 149.051086 0.188 149.071091 0.953 149.712326 0.085 149.713898 0.197 149.716873 0.323 149.719986 0.102 150.055069 0.12 150.05896 0.384 151.06665 1.066 152.034134 0.078 152.050659 0.227 153.045929 0.124 154.029984 0.911 156.055588 0.104 159.04277 1.09 159.055435 0.967 160.050644 0.097 162.066376 0.179 163.074188 0.112 164.082047 0.517 167.061508 0.111 168.056992 0.075 172.050674 0.24 173.058655 0.105 173.514343 0.161 173.522339 0.115 173.525055 0.179 173.530807 0.182 174.066422 1.551 175.0504 0.323 175.054413 0.085 177.046082 0.317 177.066193 0.451 179.061783 1.979 179.947876 0.206 180.057022 0.102 180.069824 0.164 182.07283 0.208 192.076889 2.202 194.072632 0.699 195.056686 0.563 197.072083 0.084 202.061264 0.591 204.057129 0.214 210.067627 0.501 211.075455 0.082 212.083344 0.41 220.071976 0.547 222.067566 5.167 240.059326 0.094 240.063751 0.335 240.06665 0.25 240.07811 52.866001 240.089676 0.195 240.092606 0.338 240.096527 0.151 240.135345 0.25 258.088593 20.361 END IONS BEGIN IONS TITLE=CCMSLIB00010133869 PEPMASS=258.088 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=MCE-DRUG NAME=RX-3117 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1 INCHIAUX=QLLGKCJUPWYJON-HLTSFMKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133869 SCANS=4145 42.033791 0.889 52.018112 0.486 53.038475 7.306 55.017727 0.225 57.013367 0.344 59.029007 0.194 65.038414 0.432 67.028908 0.687 68.012932 0.454 69.04454 7.349 71.023743 0.322 73.04464 3.078 80.049362 0.387 81.033333 5.02 83.029015 5.435 85.03949 0.334 94.039833 2.782 94.065117 0.208 95.023827 17.309 95.030251 0.214 101.039688 0.828 104.049362 0.758 108.044609 0.221 109.028229 0.333 111.042633 0.259 112.032158 0.539 112.050453 100.0 112.057426 2.002 112.064728 1.015 112.068634 0.844 112.073921 0.415 112.079071 0.184 119.060059 0.242 121.076088 0.193 122.034836 0.19 126.055008 0.489 128.050552 0.264 129.034683 3.019 131.060532 0.766 151.066498 0.347 159.042694 0.352 159.055679 0.248 173.514343 0.183 173.530807 0.206 174.066498 0.337 177.066437 0.205 179.06192 0.49 179.947876 0.234 180.069962 0.186 192.076782 0.314 202.061172 0.671 210.067703 0.569 220.071991 0.621 222.067627 2.685 240.078064 49.271999 240.135345 0.284 258.088593 23.091 END IONS BEGIN IONS TITLE=CCMSLIB00010133870 PEPMASS=258.088 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=MCE-DRUG NAME=RX-3117 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1 INCHIAUX=QLLGKCJUPWYJON-HLTSFMKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133870 SCANS=4146 42.033791 0.891 52.018112 0.486 53.038475 7.317 55.017727 0.225 57.013367 0.345 59.029007 0.194 65.038414 0.432 67.028908 0.688 68.012932 0.455 69.04454 7.361 71.023743 0.322 73.044624 3.083 80.049362 0.388 81.03331 5.028 83.028976 5.444 85.03949 0.334 94.039833 2.787 94.065117 0.208 95.023819 17.336 95.030251 0.215 101.039665 0.829 104.049362 0.759 108.044609 0.222 109.027939 0.184 111.042633 0.259 112.032043 0.448 112.050377 100.0 112.058075 1.724 112.064369 1.017 112.06855 0.836 112.073914 0.415 119.060059 0.242 121.076088 0.193 122.034836 0.19 126.055054 0.489 128.050552 0.265 129.034607 0.655 131.060532 0.767 151.066498 0.347 159.042694 0.353 159.055679 0.249 174.066513 0.338 179.06192 0.491 180.069962 0.186 240.078918 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010133871 PEPMASS=258.088 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=MCE-DRUG NAME=RX-3117 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1 INCHIAUX=QLLGKCJUPWYJON-HLTSFMKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133871 SCANS=4147 81.033661 0.232 83.029335 0.379 101.040024 0.317 112.032173 0.531 112.050522 100.0 112.057228 1.934 112.064865 0.872 112.068581 0.764 112.07402 0.315 129.034714 3.651 179.947845 0.283 202.061081 0.518 210.067825 0.697 220.071762 0.673 222.067688 3.292 240.07811 60.424 240.134308 0.348 258.088593 28.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010133872 PEPMASS=258.088 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=MCE-DRUG NAME=RX-3117 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1 INCHIAUX=QLLGKCJUPWYJON-HLTSFMKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133872 SCANS=4148 73.044861 0.225 81.033409 0.635 83.029129 0.845 95.024178 0.239 101.039574 0.548 109.028389 0.333 112.032234 0.539 112.050476 100.0 112.057022 2.002 112.065018 0.884 112.068756 0.844 112.073837 0.308 112.079071 0.184 126.054909 0.202 129.034653 3.019 173.514343 0.183 173.530807 0.206 174.066483 0.223 177.066437 0.205 179.947891 0.234 192.076782 0.314 202.061234 0.671 210.067505 0.343 220.072205 0.621 222.067566 2.444 240.078003 38.217999 240.136414 0.276 258.088531 6.461 END IONS BEGIN IONS TITLE=CCMSLIB00010133873 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133873 SCANS=4149 44.049538 5.733 54.033833 0.302 55.029087 0.434 69.04467 0.575 75.022903 0.914 81.044693 0.825 82.039925 0.564 86.071251 0.34 92.024284 1.113 93.03344 0.36 93.057335 0.466 94.039963 0.463 106.039932 0.732 107.035187 1.365 108.055649 2.018 109.050941 1.585 110.034882 0.838 110.999649 0.451 111.04409 0.453 112.050415 0.32 119.073097 0.542 124.050743 0.461 125.015236 0.311 128.026184 2.644 129.010178 4.646 132.04306 0.418 133.050888 6.124 134.046188 1.401 135.030151 3.647 135.066559 1.659 136.06189 1.247 138.010544 2.374 139.005768 3.855 149.704712 0.243 149.70874 0.506 149.713074 0.747 149.716583 1.506 149.718933 0.874 149.721207 0.546 149.729721 0.238 150.010483 1.346 150.077515 0.52 153.077133 0.518 154.041901 1.021 154.052444 0.231 160.061905 6.915 161.045959 3.762 163.005783 0.392 165.021484 0.949 173.519897 0.483 173.522263 0.547 173.525284 0.723 175.005951 2.202 176.01384 0.281 177.021484 0.486 178.07254 1.634 179.037399 2.363 181.063553 0.328 182.058777 0.568 184.074509 1.172 189.021591 0.406 190.016724 0.701 202.016815 0.638 204.032272 0.34 208.074585 2.702 209.069992 2.715 209.082336 1.135 216.032654 0.412 219.043625 6.759 220.027618 0.26 231.043427 1.099 234.077927 0.967 235.08606 0.605 243.043564 2.887 244.038879 28.829 245.022919 13.154 245.059158 14.831 251.104279 2.446 252.087555 0.53 259.049957 0.967 261.06546 3.524 270.054688 15.656 287.081116 45.217999 288.065186 9.967 305.091583 24.629999 329.127777 0.726 347.098724 0.795 347.13855 100.0 347.236847 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010133874 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133874 SCANS=4150 44.049538 5.733 93.057526 0.466 108.055672 2.018 109.050987 1.585 110.034882 0.838 119.073158 0.542 124.050865 0.461 128.026199 2.644 129.010345 0.816 133.050903 6.124 134.046234 1.401 135.030182 3.647 135.066574 1.659 136.061935 1.247 138.010681 1.033 150.077515 0.52 153.077148 0.518 154.041901 1.021 160.061981 6.915 161.046005 3.762 173.519897 0.483 173.526642 0.661 175.006241 0.751 178.07254 1.634 179.037491 2.363 184.0746 0.847 208.074585 2.272 209.070511 1.611 219.043732 6.759 231.043411 1.099 234.07811 0.967 235.08606 0.605 243.043564 2.887 244.038971 28.829 245.023056 13.154 245.059174 14.831 251.104385 2.446 252.087555 0.53 259.049957 0.967 261.065491 3.524 270.05484 15.656 287.081329 28.959999 288.065277 9.967 305.09201 8.169 329.127777 0.726 347.098724 0.795 347.13855 100.0 347.236847 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010133875 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133875 SCANS=4151 44.049538 19.798 93.057526 1.608 108.055672 6.968 109.050987 5.475 110.034882 2.892 119.073158 1.872 124.050865 1.593 128.026199 9.129 129.010345 2.819 133.050903 21.146 134.046234 4.837 135.030182 12.593 135.066574 5.73 136.061935 4.306 138.010681 3.566 150.077515 1.796 153.077148 1.789 154.041901 3.526 160.061981 23.877001 161.046005 12.992 173.519897 1.667 175.006241 2.594 178.07254 5.642 179.037491 8.161 184.0746 2.924 208.074585 7.846 209.070511 5.563 219.043732 23.339001 231.043411 3.795 234.07811 3.338 235.08606 2.088 243.043564 9.971 244.038971 99.550003 245.023056 45.422001 245.059143 51.212002 251.104385 8.446 252.087555 1.829 259.049957 3.338 261.065491 12.168 270.05484 54.060001 287.081268 100.0 288.065216 34.417 305.091919 16.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010133876 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133876 SCANS=4152 173.526199 0.661 305.091339 2.726 347.138275 100.0 347.236847 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010133877 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133877 SCANS=4153 173.527237 0.832 287.08197 1.586 305.092346 13.506 329.127777 1.2 347.098724 1.314 347.138977 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133878 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133878 SCANS=4154 244.038879 9.177 245.059769 9.282 270.054993 11.979 287.081543 100.0 288.065735 21.697001 305.091858 66.855003 END IONS BEGIN IONS TITLE=CCMSLIB00010133879 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133879 SCANS=4155 44.049553 19.798 93.057526 1.608 108.055672 6.968 109.050987 5.475 110.034882 2.892 119.073158 1.872 124.050865 1.593 128.026199 9.129 129.010345 2.819 133.050934 21.146 134.046234 4.837 135.030182 12.593 135.066574 5.73 136.061935 4.306 138.010681 3.566 150.077515 1.796 153.077148 1.789 154.041901 3.526 160.061951 23.877001 161.046005 12.992 173.519897 1.667 175.006241 2.594 178.07254 5.642 179.037491 8.161 184.0746 2.924 208.074585 7.846 209.070511 5.563 219.043701 23.339001 231.043411 3.795 234.07811 3.338 235.08606 2.088 243.043564 9.971 244.038971 99.550003 245.023056 45.422001 245.059128 51.212002 251.104385 8.446 252.087555 1.829 259.049957 3.338 261.065491 12.168 270.054749 54.060001 287.081238 100.0 288.065186 34.417 305.091919 16.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010133880 PEPMASS=347.138 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=MCE-DRUG NAME=212779-48-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21 INCHI=InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) INCHIAUX=XZEFMZCNXDQXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133880 SCANS=4156 287.08197 1.586 305.092346 13.506 329.127777 1.2 347.098724 1.314 347.138947 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133881 PEPMASS=177.088 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=MCE-DRUG NAME=MK-0354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2 INCHI=InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13) INCHIAUX=LTQYSJKGRPGMPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133881 SCANS=4157 40.018265 0.292 41.026062 0.872 41.038616 1.698 42.033875 1.911 43.029133 4.44 44.979443 0.108 46.995106 0.088 50.01516 0.16 51.022957 3.814 52.018219 3.326 52.030815 0.311 53.013496 0.119 53.02607 0.705 53.038578 17.240999 53.041412 0.392 54.033844 6.65 54.046387 0.209 55.029095 1.17 55.041672 1.612 55.054222 1.78 56.049477 0.75 56.964775 6.92 57.934696 0.786 58.960842 0.24 58.988018 0.161 60.481228 0.306 61.47924 0.098 62.989899 1.828 63.022942 0.205 63.993305 0.118 63.997707 3.109 64.018181 0.253 64.985718 0.597 64.997108 0.113 65.001106 0.154 65.026009 0.605 65.038528 3.09 65.993507 1.062 66.033806 10.516 66.035881 0.119 66.046326 0.523 67.02906 2.643 67.041595 3.82 67.054176 3.423 67.993042 0.992 68.024292 5.354 68.049423 1.432 68.982544 0.368 68.990829 0.2 69.044655 0.294 69.486473 1.471 69.980545 0.155 70.484428 0.466 74.975304 0.574 76.018242 0.082 76.998177 8.761 77.038536 1.308 77.499725 0.958 77.987862 0.736 77.996109 1.887 78.033783 1.478 78.046333 0.241 78.491753 3.795 78.985779 0.244 78.99147 0.107 78.993416 0.289 79.021118 1.493 79.02906 6.473 79.041595 0.596 79.054169 0.279 79.489677 1.895 80.024551 0.114 80.036911 0.466 80.049416 15.524 80.051598 0.209 81.016945 0.414 81.044685 3.717 81.057266 1.679 82.039948 0.735 82.052513 6.069 82.065056 4.24 83.047752 0.339 83.060364 0.224 86.003456 22.507999 86.009193 0.402 86.012871 0.303 86.015739 0.214 86.504974 2.325 86.993172 0.3 87.001389 5.75 87.0056 0.153 87.497055 1.927 87.502113 0.172 87.991112 0.148 87.996834 0.138 88.494972 1.119 90.033867 0.122 90.483047 0.353 91.054199 0.357 91.480888 0.17 92.036842 0.406 92.049454 0.41 93.044731 0.577 93.057259 0.97 94.040001 0.409 94.065086 2.008 95.008774 5.842 95.049072 1.755 95.060333 3.003 95.51033 0.911 96.006714 3.142 96.044373 1.009 96.055634 0.243 96.502373 0.204 97.076096 0.164 97.511513 0.367 97.994629 0.864 98.49614 0.322 98.509407 0.153 98.992645 0.558 99.488129 3.671 99.989479 0.899 100.486069 2.279 104.014069 0.194 104.0494 0.405 105.011963 0.134 105.044724 2.617 106.039879 0.897 106.052513 0.286 106.991631 0.184 106.999809 7.697 107.008484 0.197 107.047684 0.495 107.060371 6.334 107.069115 0.163 107.501205 2.615 107.989769 0.2 107.997772 5.518 108.04306 0.29 108.055626 5.311 108.068214 1.296 108.493408 10.114 108.49987 0.168 108.987411 0.138 108.994781 2.667 109.05088 1.13 109.063461 1.159 109.482742 0.164 109.491386 9.075 109.495483 0.35 109.992485 0.318 116.005142 17.441 116.013603 0.234 116.50647 5.704 117.003098 12.309 117.007195 0.158 117.498726 1.536 117.505028 0.393 117.998413 0.248 118.000275 0.752 118.496727 3.805 118.500755 0.219 119.060318 0.303 120.001419 0.25 120.055641 0.703 120.068214 0.151 120.999451 0.161 121.050896 25.719999 121.052963 0.323 121.056084 0.201 121.05912 0.171 121.061485 0.199 121.076004 0.335 122.06118 0.179 122.071281 6.914 123.055305 0.136 124.050552 0.171 125.01049 1.315 125.512009 0.456 126.008461 0.765 127.502037 0.101 127.513031 0.266 128.511032 0.302 130.487823 0.241 132.055679 1.956 133.063507 0.267 134.058716 0.507 134.07106 0.414 137.00177 0.291 137.503021 0.266 137.999893 0.455 139.061554 1.162 139.493317 0.349 146.006912 0.514 146.508011 0.334 147.004974 0.961 148.074463 0.185 149.054123 0.568 149.069031 0.109 149.075256 0.286 149.08223 100.0 149.089355 0.386 149.093567 0.136 149.097366 0.079 149.104385 0.778 149.110168 0.816 149.118179 0.316 149.699585 0.082 149.703598 0.193 149.707809 0.251 149.712082 0.355 149.716141 0.444 149.72084 0.335 149.725037 0.261 149.72934 0.194 150.066162 0.641 153.95932 0.88 173.523163 0.241 173.525391 0.103 177.088699 14.266 END IONS BEGIN IONS TITLE=CCMSLIB00010133882 PEPMASS=177.088 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=MCE-DRUG NAME=MK-0354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2 INCHI=InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13) INCHIAUX=LTQYSJKGRPGMPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133882 SCANS=4158 41.025967 0.286 41.038551 1.464 42.033806 1.357 43.029037 2.767 51.022858 1.55 52.01812 0.317 53.038506 14.616 53.041412 0.392 54.033756 3.373 54.046329 0.209 55.028988 0.678 55.041576 0.733 55.054127 1.218 56.049385 0.601 56.96468 4.406 57.934658 0.786 58.988018 0.161 60.48119 0.306 62.989773 0.698 63.997627 2.067 65.03846 2.812 65.993423 0.487 66.033669 4.955 66.046165 0.297 67.028915 0.955 67.041504 2.861 67.054085 2.659 67.993057 0.992 68.024178 3.659 68.049316 0.977 68.98246 0.179 68.990784 0.2 69.044548 0.246 69.486397 1.471 70.48439 0.302 74.97525 0.503 76.998154 8.761 77.038437 0.779 77.499664 0.958 77.987785 0.377 77.996056 1.887 78.033691 1.21 78.046227 0.241 78.491684 3.795 78.993256 0.158 79.021019 1.493 79.028938 1.724 79.041435 0.277 79.054054 0.203 79.48954 0.847 80.049309 10.994 81.016823 0.281 81.044594 3.064 81.057144 1.254 82.039886 0.698 82.052406 4.167 82.064926 2.63 83.047707 0.236 83.060303 0.181 86.003418 22.507999 86.009193 0.402 86.012871 0.303 86.015739 0.214 86.504791 2.325 87.001328 5.75 87.496956 1.294 87.502548 0.172 88.49482 0.343 90.483047 0.353 91.054131 0.229 91.480835 0.17 92.036736 0.361 92.049377 0.257 93.044678 0.35 93.057167 0.97 94.039986 0.366 94.064964 1.356 95.008713 5.842 95.048981 1.755 95.060211 1.876 95.51001 0.64 96.006645 1.545 96.044304 1.009 97.511505 0.367 97.994629 0.864 98.49614 0.322 98.992645 0.558 99.488121 3.671 99.989357 0.899 100.486031 2.279 104.049294 0.318 105.044632 1.781 106.039551 0.321 106.052452 0.195 106.991631 0.184 106.999809 7.697 107.008484 0.197 107.047432 0.29 107.06028 4.251 107.069115 0.163 107.501183 2.615 107.989769 0.2 107.997765 5.518 108.043129 0.249 108.055519 2.545 108.068146 0.735 108.493393 10.114 108.49987 0.168 108.994583 2.667 109.050758 0.347 109.063393 0.842 109.482742 0.164 109.491341 7.104 109.992668 0.318 116.005142 17.441 116.013603 0.234 116.506378 5.704 117.003075 12.309 117.498672 1.536 117.505096 0.393 117.99987 0.498 118.496719 1.239 119.060097 0.256 120.001396 0.25 120.055542 0.239 121.050827 13.213 121.05912 0.171 121.061485 0.199 122.06118 0.179 122.071205 4.552 125.01049 1.315 125.511932 0.456 126.008461 0.765 127.513031 0.266 128.511032 0.302 130.487823 0.241 132.055618 1.11 134.058609 0.363 134.070862 0.414 137.00177 0.291 137.503021 0.266 137.999893 0.455 139.061539 1.162 139.493317 0.349 146.006912 0.514 146.508011 0.334 147.004974 0.961 149.054123 0.568 149.082214 100.0 149.104385 0.778 149.110168 0.816 149.118179 0.316 150.065765 0.19 153.95932 0.88 173.522736 0.241 177.088699 14.266 END IONS BEGIN IONS TITLE=CCMSLIB00010133883 PEPMASS=177.088 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=MCE-DRUG NAME=MK-0354 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2 INCHI=InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13) INCHIAUX=LTQYSJKGRPGMPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133883 SCANS=4159 41.025967 1.272 41.03854 6.503 42.033802 6.03 43.029041 12.291 51.022858 6.886 52.01812 1.409 53.038506 64.935997 53.041412 1.741 53.042957 1.104 54.033749 14.987 54.046329 0.927 55.028976 3.014 55.041576 3.255 55.054115 5.413 56.049381 2.669 56.96468 19.577 57.934658 3.494 58.988018 0.717 60.48119 1.36 62.989773 3.102 63.997627 9.182 65.03846 12.495 65.993423 2.162 66.033669 22.014999 66.046165 1.322 67.028915 4.245 67.041496 12.711 67.054092 11.816 67.99295 4.409 68.024185 16.256001 68.049309 4.341 68.98246 0.797 68.990784 0.891 69.044479 1.008 69.486397 6.535 70.48439 1.341 74.975189 2.233 76.998138 38.924999 77.038452 3.462 77.499603 4.255 77.987785 1.675 77.99604 8.385 78.033707 5.377 78.046227 1.072 78.491684 16.858999 78.993256 0.7 79.021027 6.632 79.028923 7.659 79.041435 1.231 79.48954 3.762 80.049316 48.842999 81.016823 1.251 81.044601 13.613 81.057129 5.57 82.039886 3.101 82.052422 18.513 82.064919 5.66 86.003418 100.0 86.009193 1.785 86.012871 1.346 86.015739 0.949 86.504768 10.331 87.00132 25.545 87.496956 5.747 87.502548 0.764 88.49482 1.523 91.054131 1.016 92.036736 1.603 92.049377 1.144 93.044693 1.555 93.057152 4.307 94.039932 1.624 94.065002 2.745 95.008713 25.955999 95.048988 7.796 95.060242 4.742 95.51001 2.844 96.00666 6.865 96.044312 4.482 97.511505 1.629 99.488144 2.426 100.486092 1.691 105.04464 7.913 106.039551 1.427 106.052452 0.867 107.047462 1.29 107.060303 7.941 108.042953 1.105 108.055565 4.104 108.068153 0.988 108.493431 5.605 108.995148 1.861 109.050789 1.465 109.063576 0.972 109.491325 3.939 117.49884 0.795 119.060097 1.137 121.050842 27.792999 122.071251 4.33 132.055603 3.484 134.058685 0.938 134.071106 1.841 139.061432 2.899 149.082321 6.492 END IONS BEGIN IONS TITLE=CCMSLIB00010133884 PEPMASS=177.088 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=MCE-DRUG NAME=MK-0354 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2 INCHI=InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13) INCHIAUX=LTQYSJKGRPGMPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133884 SCANS=4160 41.038559 0.698 42.033821 0.641 43.029057 3.249 53.038513 5.677 54.033752 1.037 55.029015 0.529 55.054161 0.848 56.049397 0.489 56.964691 0.64 65.038437 0.936 66.033691 0.946 67.028923 0.5 67.041534 1.257 67.054077 3.777 67.993256 0.28 68.024193 3.238 68.049347 0.996 69.044617 0.425 74.975441 0.278 76.998199 3.296 77.038406 0.486 77.499992 0.29 77.99614 0.602 78.033607 0.358 79.021004 0.595 79.029007 0.523 79.054054 0.351 80.049332 16.082001 81.044563 1.726 81.057152 1.791 82.039871 0.384 82.052422 4.168 82.064949 4.542 83.047707 0.408 83.060303 0.313 86.003426 7.809 86.504898 0.812 87.001427 1.82 90.4832 0.609 91.480835 0.294 93.044655 0.39 93.05722 0.623 94.040092 0.316 94.064964 2.342 95.008705 2.05 95.048981 1.493 95.060226 3.24 96.006569 0.396 96.044296 0.857 97.994545 0.734 98.495857 0.279 98.992813 0.766 99.488136 6.342 99.989403 1.553 100.486038 3.937 104.049408 0.549 105.044655 2.863 106.999863 7.792 107.008484 0.341 107.047379 0.277 107.06031 7.344 107.069115 0.282 107.501213 2.195 107.989769 0.346 107.997894 4.603 108.043365 0.314 108.055542 4.397 108.068153 1.27 108.493416 17.471001 108.49987 0.29 108.994514 4.608 109.050735 0.599 109.063431 1.455 109.482742 0.283 109.491371 12.271 109.992668 0.55 116.005219 15.283 116.506462 5.043 117.003159 10.937 117.498787 2.653 117.999817 0.86 118.496742 2.14 120.001396 0.432 120.055542 0.412 121.05085 22.825001 121.05912 0.296 121.061485 0.344 122.06118 0.309 122.071236 7.864 125.010529 1.09 125.511894 0.488 126.008469 0.668 127.513008 0.343 132.055618 1.918 134.058563 0.627 134.070251 0.285 139.0616 2.008 149.054138 0.628 149.082306 100.0 149.110062 0.719 149.118286 0.327 150.065811 0.283 153.959351 0.948 177.088852 3.61 END IONS BEGIN IONS TITLE=CCMSLIB00010133885 PEPMASS=177.088 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=MCE-DRUG NAME=MK-0354 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2 INCHI=InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13) INCHIAUX=LTQYSJKGRPGMPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133885 SCANS=4161 41.038612 0.181 43.028973 0.766 53.038429 0.833 54.033894 0.183 67.054054 0.831 67.993385 0.226 68.024101 0.678 68.04924 0.206 76.998291 0.389 80.049232 4.002 81.044601 0.298 81.057175 0.407 82.052307 0.751 82.06488 1.34 86.003342 0.5 87.001076 0.21 90.482758 0.189 94.064926 0.845 95.04895 0.337 95.060143 0.976 97.994675 0.864 98.496284 0.322 98.992508 0.558 99.488075 1.408 99.989258 0.448 100.486 1.095 104.049133 0.235 105.044571 0.651 106.991631 0.184 106.999779 7.697 107.060219 2.781 107.501167 2.615 107.997704 5.518 108.055435 1.241 108.06813 0.361 108.493301 3.577 108.994522 0.977 109.063194 0.362 109.491241 2.239 116.005104 17.441 116.013603 0.234 116.50634 5.704 117.003036 12.309 117.498207 0.441 117.505096 0.393 118.0 0.22 118.49662 0.345 121.050774 6.821 122.071136 2.626 125.010475 1.315 125.511955 0.456 126.008461 0.765 127.513046 0.266 128.511032 0.302 130.487823 0.241 132.055634 0.529 137.00177 0.291 137.503021 0.266 137.999893 0.455 139.061539 0.459 139.493317 0.349 146.006912 0.514 146.508011 0.334 147.004974 0.961 149.054123 0.568 149.082153 100.0 149.104385 0.778 149.110214 0.816 149.118103 0.316 150.065735 0.19 153.959305 0.88 173.522736 0.241 177.088669 14.266 END IONS BEGIN IONS TITLE=CCMSLIB00010133886 PEPMASS=356.003 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=MCE-DRUG NAME=667463-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(ccc(Br)c2)/C1=C1/Nc2ccccc2/C1=N\O INCHI=InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ INCHIAUX=DDLZLOKCJHBUHD-WAVHTBQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133886 SCANS=4162 51.022972 0.961 51.268494 0.121 53.038609 0.197 65.020271 0.244 75.022903 0.55 76.030823 0.123 77.038544 2.276 78.033806 0.296 89.038567 0.387 90.046432 0.282 92.0494 0.155 95.04911 2.363 96.04438 0.239 102.033791 0.845 103.041634 0.653 104.049438 0.397 105.044708 0.372 115.041649 0.116 118.052399 0.189 120.04438 0.645 125.038536 0.204 127.054291 0.136 128.049408 0.555 129.044708 0.515 130.039948 0.729 131.060471 0.49 132.044373 0.319 140.049484 0.289 141.057373 0.181 145.064743 0.249 146.059998 0.263 149.038528 0.19 149.713882 0.406 149.716034 0.746 149.71843 0.391 150.046402 0.62 151.054214 4.414 152.049454 0.795 152.061951 0.248 153.044846 0.162 153.057281 0.321 154.065125 0.207 155.060394 0.2 157.039612 0.53 162.046509 0.269 163.054291 0.327 164.049622 0.407 164.062103 0.205 165.044876 0.158 165.057358 0.235 165.069946 0.342 166.065598 0.131 168.068253 1.439 169.064865 8.174 170.060089 1.222 173.517059 0.215 173.523605 0.34 173.52623 0.3 175.041397 0.136 176.049667 0.33 177.057419 5.491 178.052628 0.186 178.065231 3.115 179.060471 4.093 179.073105 0.134 180.055817 0.26 181.960052 0.257 187.041916 0.133 188.049591 3.574 189.0448 0.277 189.057404 1.255 190.059952 0.119 190.065201 16.223 191.060486 0.413 191.073059 0.667 192.068436 0.112 192.080917 0.172 193.07605 0.249 194.060104 1.419 194.071289 0.11 195.055496 0.169 196.075867 0.183 197.070984 0.601 202.052689 0.392 202.065277 0.139 203.060516 1.678 203.073242 0.107 204.055786 0.658 204.068375 2.144 204.081192 0.118 205.061508 0.129 205.064728 0.366 205.067368 0.239 205.070389 0.096 205.076157 53.455002 205.085251 0.245 205.087463 0.346 205.090805 0.2 205.099152 0.212 206.060135 0.122 206.084167 0.232 207.068085 0.3 208.075928 0.445 209.071152 0.214 209.955322 1.907 213.045013 0.265 214.052841 0.315 215.060623 3.273 216.06842 15.378 217.063919 0.18 217.066345 0.13 217.076233 26.229 217.088562 0.171 218.071564 0.103 218.084091 3.064 219.091782 1.494 220.087143 1.408 221.071167 0.174 221.094849 0.246 221.955154 0.602 223.074219 1.196 223.934189 0.33 229.076248 0.442 230.071503 4.585 231.07933 5.896 232.087128 18.784 232.100616 0.158 233.071045 0.481 233.094788 0.414 235.086838 3.649 241.063339 0.144 242.071381 0.394 247.086731 2.712 248.081985 0.218 249.089386 0.47 258.066162 0.429 259.043121 0.227 259.074188 10.262 260.017029 0.32 260.032928 0.274 260.057526 0.686 260.061066 0.22 260.065552 0.701 260.069031 0.399 260.08197 100.0 260.094849 0.464 260.098083 0.604 260.102905 0.249 260.146515 0.28 261.065948 0.123 262.061066 0.115 276.077576 0.42 277.085052 5.894 282.987213 0.273 283.994507 0.274 311.005981 1.086 337.992554 3.599 338.981934 0.305 339.000366 5.919 339.983826 0.442 356.003113 10.164 END IONS BEGIN IONS TITLE=CCMSLIB00010133887 PEPMASS=356.003 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=MCE-DRUG NAME=667463-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(ccc(Br)c2)/C1=C1/Nc2ccccc2/C1=N\O INCHI=InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ INCHIAUX=DDLZLOKCJHBUHD-WAVHTBQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133887 SCANS=4163 131.060501 1.141 149.71846 0.91 168.068497 0.74 173.517059 0.501 173.52243 0.765 173.526779 0.626 181.960052 0.598 190.065094 0.555 204.068741 1.067 205.076355 16.823999 205.099152 0.495 206.084961 0.483 209.955322 4.439 216.068863 0.66 217.076538 6.664 219.091202 0.779 220.087326 1.434 221.955154 1.4 223.074539 1.104 223.934189 0.769 230.071747 2.815 231.079575 5.116 232.087296 12.996 233.071014 1.12 233.094788 0.964 235.086975 5.565 247.087006 4.007 249.088959 0.673 258.065918 0.574 259.043121 0.528 259.074341 10.565 260.017029 0.745 260.032928 0.638 260.057983 1.596 260.082275 100.0 260.146515 0.651 276.078583 0.554 277.085236 12.089 282.987213 0.635 283.994507 0.638 311.006073 2.527 337.99292 8.376 338.981232 0.619 339.000427 13.778 339.983673 0.751 356.003113 23.657 END IONS BEGIN IONS TITLE=CCMSLIB00010133888 PEPMASS=356.003 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=MCE-DRUG NAME=667463-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(ccc(Br)c2)/C1=C1/Nc2ccccc2/C1=N\O INCHI=InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ INCHIAUX=DDLZLOKCJHBUHD-WAVHTBQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133888 SCANS=4164 131.060501 1.227 168.068497 0.796 173.517059 0.538 181.960052 0.643 190.065094 0.596 204.068741 1.148 205.076355 18.094 205.099152 0.532 206.084961 0.52 209.955292 4.774 216.068863 0.71 217.076538 7.167 219.091202 0.838 220.087326 1.543 221.955154 1.506 223.07428 0.988 230.071747 3.028 231.079575 5.502 232.087296 13.978 233.071014 1.205 233.094498 0.527 235.086975 5.985 247.087036 4.31 258.065918 0.618 259.043335 0.568 259.074341 11.362 260.082245 100.0 260.146515 0.7 276.078583 0.596 282.987213 0.683 283.994507 0.686 311.005646 2.639 337.992706 9.008 338.981232 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010133889 PEPMASS=356.003 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=MCE-DRUG NAME=667463-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(ccc(Br)c2)/C1=C1/Nc2ccccc2/C1=N\O INCHI=InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ INCHIAUX=DDLZLOKCJHBUHD-WAVHTBQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133889 SCANS=4165 173.52243 0.765 209.955429 1.611 223.074768 1.104 223.93428 0.769 233.09494 0.964 247.086929 1.277 249.088959 0.673 259.042908 0.513 259.074524 8.866 260.017029 0.745 260.032928 0.638 260.057983 1.596 260.082428 100.0 277.085571 12.089 311.006653 2.527 337.993317 5.952 339.000671 10.647 339.983673 0.751 356.003784 4.967 END IONS BEGIN IONS TITLE=CCMSLIB00010133890 PEPMASS=356.003 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=MCE-DRUG NAME=667463-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(ccc(Br)c2)/C1=C1/Nc2ccccc2/C1=N\O INCHI=InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ INCHIAUX=DDLZLOKCJHBUHD-WAVHTBQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133890 SCANS=4166 149.71846 3.257 173.526779 2.242 223.934067 1.966 259.073883 11.344 260.08194 100.0 277.084869 38.109001 311.005432 2.343 337.992645 7.266 339.000244 49.331001 356.002991 84.702003 END IONS BEGIN IONS TITLE=CCMSLIB00010133891 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133891 SCANS=4167 40.684101 1.226 40.686321 0.901 41.038441 1.524 42.033684 1.31 43.041553 0.78 58.064999 100.0 58.068398 2.482 58.071743 1.043 65.038574 0.843 66.021278 0.347 67.02906 0.411 77.013466 0.472 78.046463 0.254 79.054207 0.323 81.0336 0.27 90.046425 0.398 91.05423 1.485 92.049446 0.313 93.032166 0.875 93.05735 1.258 94.03994 0.996 95.012787 0.308 95.049225 0.473 104.049469 0.509 105.032181 0.522 106.039986 0.412 106.065086 0.397 107.049179 0.848 111.044106 0.591 116.049477 0.255 117.057404 0.355 118.041367 1.472 118.052589 0.569 119.035255 0.343 119.06044 0.506 120.044395 0.459 121.051987 3.021 122.034958 1.486 125.059586 1.154 131.035187 0.254 132.043152 0.832 133.051056 0.847 134.036316 1.495 134.060013 0.376 136.039413 0.709 137.070999 0.307 144.043427 0.588 145.039749 0.362 146.036377 0.523 146.046326 0.919 146.06012 0.75 147.031601 0.372 147.044083 20.594999 147.055298 1.178 148.039413 0.649 148.051819 0.336 149.047089 6.244 149.703812 0.267 149.708267 0.412 149.713181 0.495 149.715958 1.679 149.718536 0.79 149.721176 0.43 149.72699 0.264 156.05571 0.419 158.0466 0.262 159.054016 3.943 160.061768 2.044 161.047302 0.639 161.05957 0.392 161.070816 0.399 162.054932 3.969 170.047729 0.485 171.055542 0.267 172.039551 0.676 173.034836 2.942 173.047226 0.295 173.05867 0.324 173.520996 0.657 173.522156 0.57 173.524231 0.809 173.528839 0.68 174.042496 2.708 175.050339 0.316 176.0569 0.466 185.05719 0.454 186.066467 0.487 187.050385 0.673 187.063217 0.402 188.058182 0.778 189.065948 1.823 191.06926 0.264 194.059158 0.248 201.053482 1.259 202.061417 0.596 215.069305 0.815 216.064499 1.071 216.077103 1.52 220.062088 0.25 227.067459 0.266 237.08876 1.331 249.077423 0.74 249.089066 0.735 264.088074 0.506 265.07254 0.429 265.08371 0.244 266.090729 0.608 267.098907 0.837 277.059601 2.184 277.083954 1.306 292.083588 1.4 293.078522 0.628 293.10257 0.242 294.086395 17.379999 308.126099 0.797 309.077271 0.553 309.110291 48.737999 318.110229 0.255 320.126343 1.033 321.109985 1.244 349.141327 4.624 366.167755 55.790001 END IONS BEGIN IONS TITLE=CCMSLIB00010133892 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133892 SCANS=4168 40.684101 1.226 40.686321 0.901 41.038441 1.524 42.033684 1.31 43.041553 0.78 58.064999 100.0 58.068398 2.482 58.071743 1.043 121.051163 0.922 133.051163 0.635 147.043747 5.606 147.055344 0.577 149.04689 3.779 159.053741 1.454 160.061554 2.044 162.054794 2.945 173.519806 0.657 173.528839 0.68 174.04213 0.998 188.058105 0.624 189.065948 1.248 201.05365 0.946 216.077408 0.845 249.089615 0.591 266.090088 0.608 277.059082 1.208 277.084534 1.013 292.084229 0.724 294.086517 9.246 308.126099 0.797 309.077271 0.553 309.110443 48.737999 320.126648 1.033 321.110016 1.039 349.141571 4.624 366.167755 55.790001 END IONS BEGIN IONS TITLE=CCMSLIB00010133893 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133893 SCANS=4169 41.038441 2.566 42.033684 2.205 43.041553 1.313 58.064877 100.0 58.06847 3.615 121.051163 1.552 133.051163 1.069 147.043747 9.436 147.055344 0.971 149.04689 6.361 159.053741 2.448 160.061554 3.44 162.054794 4.957 173.528839 1.145 174.04213 1.679 188.058105 1.05 189.065948 2.1 201.05365 1.593 216.077408 1.422 249.089615 0.995 266.090088 1.024 277.059082 2.033 277.084534 1.706 292.084229 1.219 294.086517 15.562 309.110199 6.478 END IONS BEGIN IONS TITLE=CCMSLIB00010133894 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133894 SCANS=4170 58.064983 100.0 58.068424 2.482 58.071743 1.043 173.520569 0.633 294.086426 0.878 308.126099 0.797 309.077271 0.553 309.110596 48.737999 320.126648 1.033 321.110016 1.039 349.141968 4.624 366.168427 9.769 END IONS BEGIN IONS TITLE=CCMSLIB00010133895 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133895 SCANS=4171 40.684101 2.057 40.686321 1.511 58.065136 100.0 58.068165 1.679 173.519073 1.101 309.110229 44.869999 349.140961 5.046 366.167664 93.569 END IONS BEGIN IONS TITLE=CCMSLIB00010133896 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133896 SCANS=4172 41.038441 2.566 42.033684 2.205 43.041553 1.313 58.064877 100.0 58.06847 3.615 58.070015 2.474 121.051163 1.552 133.051163 1.069 147.043747 9.436 147.055344 0.971 149.04689 6.361 159.053741 2.448 160.061554 3.44 162.054794 4.957 173.528839 1.145 174.04213 1.679 188.058105 1.05 189.065948 2.1 201.05365 1.593 216.077408 1.422 249.089615 0.995 266.090088 1.024 277.059082 2.033 277.084534 1.706 292.084229 1.219 294.086517 15.562 309.110199 6.478 END IONS BEGIN IONS TITLE=CCMSLIB00010133897 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133897 SCANS=4173 58.064983 100.0 58.068424 2.482 58.070129 2.097 58.071743 1.043 173.520569 0.633 294.086426 0.878 308.126099 0.797 309.077271 0.553 309.110596 48.737999 320.126648 1.033 321.110016 1.039 349.141968 4.624 366.168427 9.769 END IONS BEGIN IONS TITLE=CCMSLIB00010133898 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133898 SCANS=4174 40.684101 2.057 40.686321 1.511 58.065151 100.0 58.068165 1.679 173.519073 1.101 309.110229 44.869999 349.140961 5.046 366.167633 93.569 END IONS BEGIN IONS TITLE=CCMSLIB00010133899 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dalcetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133899 SCANS=4175 41.038628 12.6 43.054268 4.002 53.002098 0.703 53.013435 0.233 53.038574 2.251 55.054199 100.0 55.056984 1.121 57.069839 7.964 65.038567 0.457 66.046402 0.525 67.054199 0.773 69.069778 75.994003 69.072983 0.753 69.076454 1.097 71.04908 2.303 71.085434 9.943 71.090172 0.329 81.069847 1.789 83.079872 0.352 83.085403 23.007 85.101105 9.107 93.057259 2.742 95.085487 4.213 97.101097 80.389 97.107452 1.265 97.112267 0.738 97.115784 0.69 109.101181 2.605 111.098663 0.438 111.116806 69.611 111.123596 1.1 111.134682 0.52 125.132492 9.422 126.03717 5.005 149.715271 0.564 149.717941 0.358 167.179657 30.771999 173.51445 0.32 173.523727 0.54 173.526489 0.581 173.529907 0.342 196.05899 0.323 196.079361 9.401 320.204803 6.283 390.245056 0.723 END IONS BEGIN IONS TITLE=CCMSLIB00010133900 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dalcetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133900 SCANS=4176 41.038578 4.87 43.054237 4.033 53.002098 0.875 53.038486 0.686 55.054115 62.081001 55.057251 1.395 57.06982 9.907 67.054214 0.92 69.069702 70.442001 69.073921 0.937 69.076454 1.365 71.049057 0.483 71.085426 12.368 71.090172 0.41 81.069847 2.225 83.079872 0.438 83.085388 28.620001 85.101105 11.329 95.085487 5.241 97.101089 100.0 97.107452 1.573 97.112267 0.918 97.115784 0.859 109.101181 3.24 111.098663 0.545 111.116806 86.593002 111.123596 1.369 111.134682 0.647 125.132492 11.721 126.037209 2.865 167.179657 38.278999 173.51445 0.398 173.526749 0.723 173.529907 0.426 196.05899 0.402 196.079361 11.695 320.204803 7.815 390.245056 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010133901 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dalcetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133901 SCANS=4177 41.038532 6.914 43.054176 5.725 53.002098 1.242 53.038486 0.974 55.054096 88.129997 55.057251 1.98 55.058838 1.813 57.069756 14.064 67.054146 1.306 69.069672 100.0 69.073921 1.33 69.076454 1.937 71.08532 8.421 81.069679 1.027 83.085327 40.629002 85.100998 4.984 95.085419 0.605 97.100983 80.220001 97.107384 1.101 111.116676 19.292 125.132332 0.9 126.037186 3.487 173.526749 1.026 END IONS BEGIN IONS TITLE=CCMSLIB00010133902 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dalcetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133902 SCANS=4178 41.038784 0.593 43.05442 1.142 55.05442 2.637 57.069954 6.009 69.069908 7.438 71.085541 11.965 81.069954 2.436 83.085556 12.121 85.101204 11.805 95.085564 5.737 97.101219 100.0 97.115906 0.848 109.101234 3.547 111.098717 0.597 111.116905 94.791 111.134773 0.678 125.132553 12.83 126.037354 2.172 167.179688 41.902 173.51445 0.436 196.079376 12.802 320.204681 8.555 390.245056 0.984 END IONS BEGIN IONS TITLE=CCMSLIB00010133903 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dalcetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133903 SCANS=4179 41.038734 0.683 43.054291 1.222 55.054234 3.789 57.069805 6.424 67.054367 0.427 69.069763 11.103 71.049057 0.483 71.085381 12.368 71.090172 0.41 81.069786 1.993 83.079872 0.438 83.085388 14.48 85.101036 11.329 95.085388 4.113 97.101036 100.0 97.107483 1.573 97.112267 0.918 97.115669 0.859 109.10112 2.618 111.098595 0.481 111.116722 82.091003 111.123596 1.369 111.134598 0.647 125.132439 10.802 126.037132 2.865 167.179611 21.774 173.529907 0.426 196.05899 0.402 196.079346 7.04 320.205048 3.906 END IONS BEGIN IONS TITLE=CCMSLIB00010133904 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133904 SCANS=4180 58.267952 0.259 63.022964 0.75 65.038567 0.221 77.038597 0.169 80.049484 0.518 87.022942 0.844 89.038567 0.766 95.049149 0.539 105.044815 0.936 110.015137 0.282 111.022903 0.444 113.038589 0.691 114.033867 0.176 115.05426 0.816 116.049477 0.188 137.038559 1.115 138.046371 0.369 139.054321 0.655 140.0495 3.918 142.052536 0.157 145.06459 0.192 147.055145 0.391 149.70459 0.365 149.711044 0.196 149.713242 0.565 149.716202 0.909 149.719528 0.411 149.725464 0.254 149.728775 0.299 150.046265 0.211 151.050095 0.401 151.054245 0.316 152.049576 0.196 152.062103 1.713 153.069977 6.119 154.064896 0.154 161.034912 3.033 161.038635 1.91 162.046432 2.603 163.054306 10.904 164.049561 4.685 164.06221 1.972 165.044785 0.168 165.057495 0.385 165.070038 11.44 166.065277 0.206 166.077805 0.25 167.073212 0.237 168.057266 0.189 169.064911 2.656 170.060257 0.491 173.034973 1.834 173.513626 0.42 173.523727 0.758 173.526505 0.538 173.529465 0.533 173.533356 0.469 177.057495 1.277 178.065292 1.808 179.045441 2.902 179.060562 1.021 179.073227 0.699 180.062363 0.386 180.081131 26.884001 188.049591 2.315 189.057434 3.329 190.065247 36.131001 190.069214 0.62 190.075134 0.253 191.045441 2.427 191.060501 0.609 191.07312 1.195 192.068405 4.252 192.080917 0.566 193.052231 0.289 193.089066 0.903 194.060059 0.199 194.084198 0.24 195.091812 9.471 196.075821 13.678 203.060577 0.315 204.068512 0.658 205.076385 4.617 206.060303 0.838 206.08432 2.705 207.055557 0.717 207.068176 0.721 207.076691 1.465 207.091995 24.275 207.103714 0.249 208.075974 11.524 208.099548 0.981 208.112152 0.205 210.091751 0.334 219.09227 0.839 220.099792 0.355 221.071213 4.345 225.102829 0.455 232.063309 0.433 233.050705 0.654 233.05748 0.627 233.060181 0.573 233.071243 100.0 233.08223 0.413 233.08493 0.708 233.088852 0.309 234.078781 0.966 234.115967 0.358 235.123474 0.896 238.065491 0.171 239.081863 3.567 251.073212 0.222 251.081955 7.102 266.084106 0.226 267.113251 8.332 279.113831 30.6 349.107422 0.404 367.119263 0.428 385.130798 0.472 411.110901 1.216 429.121277 0.58 439.142212 1.185 457.152374 2.774 END IONS BEGIN IONS TITLE=CCMSLIB00010133905 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133905 SCANS=4181 95.049324 0.902 105.044952 0.836 147.055145 0.83 151.049973 0.85 152.062302 1.364 153.070099 12.987 161.034943 6.438 165.070267 3.951 173.034973 3.892 173.513626 0.891 173.524048 1.372 173.527328 1.141 173.529465 1.132 173.533356 0.995 178.065521 1.881 179.045486 6.16 179.073563 1.483 180.062363 0.819 180.081253 57.056999 190.065643 7.765 191.045441 5.15 191.073288 2.537 192.068726 9.025 193.089447 1.282 195.09201 4.07 196.076248 4.655 205.076706 8.976 206.084503 5.74 207.092224 40.153999 208.076324 14.958 208.099548 2.081 210.091782 0.708 219.09285 0.794 221.071686 1.868 225.102829 0.965 233.050705 1.388 233.071579 100.0 234.078781 2.051 234.116638 0.759 235.123566 1.902 239.082123 2.921 251.082092 15.073 267.113556 12.976 279.113861 64.943001 349.107422 0.857 367.119263 0.908 385.130798 1.002 411.110901 2.581 429.121277 1.231 439.142212 2.515 457.152374 5.887 END IONS BEGIN IONS TITLE=CCMSLIB00010133906 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133906 SCANS=4182 95.049324 1.159 105.044952 1.074 147.055145 1.067 151.049973 1.093 152.062302 1.753 153.070099 16.691 161.034943 8.274 165.070267 5.078 173.034973 5.002 173.513626 1.146 173.524048 1.764 173.532822 1.278 178.065521 2.418 179.045471 7.917 179.073563 1.906 180.062363 1.052 180.081253 73.331001 190.065643 9.98 191.045273 0.945 191.073288 3.26 192.068726 11.599 193.089447 1.648 195.092117 5.231 196.076248 5.982 205.076706 11.537 206.084503 7.377 207.09227 51.605999 208.076324 19.225 208.099548 2.675 210.091782 0.91 219.09285 1.02 221.072037 1.909 233.050827 1.249 233.071594 100.0 234.078781 2.636 234.116638 0.975 251.081985 5.631 END IONS BEGIN IONS TITLE=CCMSLIB00010133907 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133907 SCANS=4183 173.527328 1.664 173.534073 1.076 179.045425 1.576 191.04538 6.082 195.091476 1.012 207.092178 27.157 221.071381 1.5 233.050674 1.191 233.071594 100.0 235.123825 1.08 239.082397 2.13 251.082092 11.74 267.113556 18.916 279.113861 94.670998 385.129883 1.461 411.110992 3.763 429.121979 1.795 439.141388 3.666 457.152435 8.581 END IONS BEGIN IONS TITLE=CCMSLIB00010133908 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133908 SCANS=4184 173.529465 1.132 179.045532 2.45 191.045502 5.15 195.091949 0.988 207.092178 29.846001 221.071564 1.868 225.102829 0.965 233.050629 1.388 233.071564 100.0 235.123459 1.902 239.081985 2.921 251.082123 15.073 267.113556 10.266 279.113861 50.210999 349.107422 0.857 367.119263 0.908 385.13205 0.727 411.110779 2.518 429.120148 0.752 439.143127 2.285 457.152222 1.779 END IONS BEGIN IONS TITLE=CCMSLIB00010133909 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133909 SCANS=4185 95.049324 1.159 105.044952 1.074 147.055145 1.067 151.049973 1.093 152.062302 1.753 153.070099 16.691 161.034943 8.274 165.070267 5.078 173.034973 5.002 173.524048 1.764 178.065521 2.418 179.045471 7.917 179.073563 1.906 180.062363 1.052 180.081268 73.331001 190.065643 9.98 191.045273 0.945 191.073288 3.26 192.068726 11.599 193.089447 1.648 195.092117 5.231 196.076248 5.982 205.076706 11.537 206.084503 7.377 207.09227 51.605999 208.076324 19.225 208.099548 2.675 210.091782 0.91 219.09285 1.02 221.072037 1.909 233.050827 1.249 233.071594 100.0 234.078781 2.636 234.116638 0.975 251.081985 5.631 END IONS BEGIN IONS TITLE=CCMSLIB00010133910 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133910 SCANS=4186 173.534073 1.076 179.045425 1.576 191.04538 6.082 195.091476 1.012 207.092178 27.157 221.071381 1.5 233.050674 1.191 233.071609 100.0 235.123825 1.08 239.082397 2.13 251.082092 11.74 267.113556 18.916 279.113861 94.670998 385.129883 1.461 411.110992 3.763 429.121979 1.795 439.141388 3.666 457.152435 8.581 END IONS BEGIN IONS TITLE=CCMSLIB00010133911 PEPMASS=457.151 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=MCE-DRUG NAME=azilsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133911 SCANS=4187 179.045532 2.45 191.045502 5.15 195.091949 0.988 207.092163 29.846001 221.071564 1.868 225.102829 0.965 233.050629 1.388 233.071564 100.0 235.123459 1.902 239.081985 2.921 251.082123 15.073 267.113556 10.266 279.113861 50.210999 349.107422 0.857 367.119263 0.908 385.13205 0.727 411.110779 2.518 429.120148 0.752 439.143127 2.285 457.152222 1.779 END IONS BEGIN IONS TITLE=CCMSLIB00010133912 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133912 SCANS=4188 40.763557 0.037 41.015591 0.032 41.267574 0.139 41.771652 0.242 50.015209 0.343 51.023029 0.407 52.030853 0.094 53.03867 0.08 56.049484 0.072 62.015182 0.087 63.022984 1.215 65.038628 1.171 74.01516 1.13 75.022987 0.666 76.030807 0.992 77.038628 0.537 78.046455 1.171 85.007378 0.046 85.076027 0.37 86.015144 0.307 87.022972 1.683 88.030785 0.173 89.038612 1.214 91.054268 0.324 95.049202 1.003 98.015182 1.553 99.022995 0.736 100.030807 0.512 101.038628 0.065 102.046471 2.365 105.044785 0.146 109.007446 0.034 110.015175 0.662 111.022987 1.268 112.0308 0.085 113.038628 0.995 114.046486 0.034 115.054291 4.976 115.056793 0.037 115.059128 0.043 119.049217 0.088 122.01519 0.487 123.023003 0.371 124.03083 0.407 125.038666 0.63 126.046471 4.244 126.048782 0.059 127.054321 0.163 128.056671 0.034 128.062119 6.787 128.064285 0.075 128.067764 0.056 129.044785 0.065 134.015182 0.147 135.02301 0.269 136.030853 0.098 137.038666 0.829 138.046494 0.153 139.054306 3.923 140.062134 0.075 141.069962 4.069 141.072678 0.069 143.049271 0.092 145.064941 0.282 149.038712 0.555 149.702148 0.042 149.708206 0.061 149.713806 0.115 149.716309 0.149 149.719604 0.046 149.724838 0.07 149.731766 0.046 150.039413 0.086 150.046509 10.242 150.053589 0.068 151.054367 2.276 152.040405 0.033 152.047714 0.052 152.04866 0.045 152.052032 0.109 152.055069 0.335 152.058212 0.077 152.062103 46.308998 152.064957 0.791 152.068756 0.478 152.071487 0.157 152.073608 0.098 152.075562 0.034 152.078873 0.036 152.083755 0.034 153.044754 0.033 153.065475 0.066 155.060471 0.14 161.038696 3.144 162.046524 3.841 163.04393 0.034 163.046478 0.126 163.054306 16.152 163.062332 0.124 163.064529 0.037 164.062164 9.77 164.066422 0.039 164.068481 0.07 165.049973 0.053 165.052353 0.033 165.054733 0.051 165.057098 0.097 165.059372 0.132 165.062592 0.347 165.070023 58.902 165.07785 0.36 165.080627 0.188 165.083008 0.091 165.085281 0.043 165.087677 0.048 165.092209 0.033 166.041565 0.033 166.069489 0.113 166.074341 0.319 166.077896 12.067 166.085464 0.091 166.088348 0.033 167.039383 0.031 167.042755 0.083 167.052139 0.355 167.059097 0.26 167.062943 0.041 167.065414 0.078 167.067627 0.089 167.069916 0.067 167.07254 0.133 167.074829 0.247 167.077759 0.608 167.085648 100.0 167.093918 0.747 167.096405 0.264 167.098816 0.166 167.101273 0.133 167.106079 0.07 167.108231 0.063 167.112289 0.331 167.118988 0.383 167.122437 0.037 167.128708 0.156 167.134247 0.034 167.137558 0.073 168.057144 0.967 168.089172 0.161 169.065002 2.4 173.51799 0.081 173.521561 0.046 173.523621 0.125 173.526703 0.129 293.166687 0.121 461.258636 0.115 END IONS BEGIN IONS TITLE=CCMSLIB00010133913 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133913 SCANS=4189 41.770111 0.145 41.772274 0.241 152.062149 10.411 165.070129 12.4 166.077942 4.357 167.042755 0.162 167.052246 0.688 167.059036 0.504 167.085754 100.0 167.112289 0.643 167.118988 0.744 167.128708 0.303 167.137558 0.143 168.089645 0.158 169.065125 0.517 173.51799 0.158 173.521912 0.189 173.524063 0.227 173.52742 0.251 293.167267 0.235 461.258636 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010133914 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133914 SCANS=4190 41.772297 0.232 152.062134 12.607 165.070099 15.015 166.077911 5.276 167.052078 0.668 167.058914 0.311 167.085739 100.0 167.112183 0.779 167.118927 0.773 167.128403 0.261 169.065125 0.626 173.521912 0.229 173.527634 0.303 END IONS BEGIN IONS TITLE=CCMSLIB00010133915 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133915 SCANS=4191 41.770111 0.145 41.772282 0.241 165.070862 0.514 166.078629 0.133 167.042709 0.162 167.052399 0.688 167.059113 0.504 167.08577 100.0 167.112381 0.621 167.119034 0.744 167.128815 0.303 167.137558 0.143 168.08963 0.158 173.51799 0.158 173.527145 0.204 293.167267 0.235 461.258636 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010133916 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133916 SCANS=4192 41.77224 0.228 152.063095 0.161 165.070587 0.403 167.042801 0.182 167.052246 0.693 167.059021 0.392 167.085754 100.0 167.112289 0.692 167.118973 0.726 167.128845 0.306 168.089661 0.185 173.524063 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010133917 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133917 SCANS=4193 41.772297 0.232 152.062134 12.607 165.070099 15.015 166.077927 5.276 167.052078 0.668 167.058914 0.311 167.085739 100.0 167.112183 0.779 167.118927 0.773 167.128403 0.261 169.065125 0.626 173.527634 0.303 END IONS BEGIN IONS TITLE=CCMSLIB00010133918 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133918 SCANS=4194 41.770111 0.145 41.772282 0.241 165.070862 0.514 166.078629 0.133 167.042709 0.162 167.052399 0.688 167.059113 0.504 167.08577 100.0 167.112381 0.621 167.119034 0.744 167.128815 0.303 167.137558 0.143 168.08963 0.158 173.527145 0.204 293.167267 0.235 461.258636 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010133919 PEPMASS=461.259 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=MCE-DRUG NAME=41332-24-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2 INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133919 SCANS=4195 41.77224 0.228 152.063095 0.161 165.070587 0.403 167.042801 0.182 167.052246 0.693 167.059021 0.392 167.08577 100.0 167.112289 0.692 167.118973 0.726 167.128845 0.306 168.089661 0.185 173.524063 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010133920 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133920 SCANS=4196 42.033661 1.363 44.046799 1.102 44.049271 100.0 44.051601 4.532 44.053833 1.164 44.056507 0.255 51.022884 0.245 53.038536 0.099 55.054111 0.193 63.0228 0.156 65.038429 1.184 67.053848 1.336 74.014961 0.131 75.022758 0.105 76.030571 0.099 77.038399 0.696 78.046211 0.356 79.053909 0.973 81.069511 0.354 87.022781 0.123 89.038376 0.315 91.054008 3.488 93.069466 0.428 95.048927 0.907 98.014915 0.076 102.046211 0.346 103.054031 1.604 104.061852 0.27 105.044479 0.193 105.069664 0.471 111.02272 0.106 113.038368 0.118 115.054062 0.857 116.049362 0.098 117.057076 0.13 117.069588 0.877 118.064949 0.208 118.077522 0.098 119.085297 1.808 120.08075 0.072 121.100845 0.275 122.014946 0.094 126.046143 0.371 127.054024 0.167 128.04924 0.13 128.061859 1.373 129.069641 0.259 130.064941 5.169 130.077469 0.258 131.069809 0.072 131.072739 5.399 131.085358 0.219 132.080551 0.149 133.100998 2.058 134.096207 0.394 139.054108 0.375 140.049255 0.103 141.057159 0.14 141.069763 0.293 142.064926 0.137 142.077316 0.211 143.07283 0.231 143.085602 0.236 144.080566 0.723 144.092972 0.191 145.064606 0.12 145.088348 0.881 145.101013 0.72 146.096237 7.888 147.067871 0.07 147.080246 0.203 148.111832 0.396 149.713058 0.147 149.716019 0.308 149.718445 0.111 150.046249 0.493 151.053986 0.242 152.061874 2.192 153.069733 0.366 154.064911 0.319 155.08519 0.209 156.080597 0.287 157.087982 0.223 157.101013 0.178 158.0961 0.73 159.103912 0.253 160.111969 0.287 161.119659 0.191 162.127731 0.145 163.054153 0.111 164.061859 0.098 165.069748 0.229 166.065063 0.069 167.072845 0.11 169.100998 0.329 171.104019 0.112 172.111847 0.669 173.52417 0.176 180.080597 0.126 181.08847 0.158 181.101334 0.182 182.096329 0.3 185.119827 0.159 187.054001 0.102 188.061798 0.097 188.107224 0.15 189.069733 0.589 190.064926 0.098 190.07756 0.161 190.122284 0.408 191.072678 0.125 191.085342 0.504 192.080811 0.08 192.093079 0.113 193.088379 0.125 194.096329 0.363 196.112 0.246 197.120148 0.069 198.127731 0.209 208.112061 0.21 209.119827 0.328 214.122498 1.031 224.14328 1.152 228.13887 0.382 238.099487 0.278 238.159256 0.196 239.166046 0.236 256.169556 24.969 END IONS BEGIN IONS TITLE=CCMSLIB00010133921 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133921 SCANS=4197 42.033661 1.363 44.046799 1.102 44.049271 100.0 44.051601 4.532 44.053833 1.164 44.056507 0.255 55.054111 0.193 65.038269 0.326 67.053848 1.336 77.038376 0.322 79.053848 0.973 81.069511 0.354 91.053825 2.126 93.069466 0.428 95.048683 0.505 103.053894 0.168 105.044365 0.152 105.069519 0.404 115.054115 0.237 117.069519 0.877 119.085167 1.181 121.100845 0.275 129.06958 0.259 130.064819 0.344 130.077271 0.257 131.072617 1.716 133.100845 0.802 134.096054 0.282 142.077316 0.211 143.085602 0.236 144.08049 0.526 144.092972 0.191 145.088196 0.491 145.100937 0.574 146.096115 2.506 147.080246 0.203 148.111832 0.396 155.08519 0.209 157.087982 0.223 157.101013 0.178 158.0961 0.73 159.103912 0.253 160.111969 0.287 161.119659 0.191 162.127731 0.145 169.100998 0.329 172.111847 0.669 173.526093 0.156 181.101334 0.182 182.096252 0.141 185.119827 0.159 188.107224 0.15 190.122147 0.273 196.112198 0.193 198.127731 0.209 214.122421 0.662 224.143127 0.601 228.13887 0.382 238.099487 0.278 238.159256 0.196 239.166046 0.236 256.169556 24.969 END IONS BEGIN IONS TITLE=CCMSLIB00010133922 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133922 SCANS=4198 42.033691 1.363 44.046806 0.7 44.049309 100.0 44.051586 3.906 44.053814 0.917 55.054111 0.193 65.038269 0.326 67.053894 1.336 77.038376 0.322 79.053856 0.973 81.069633 0.326 91.053841 2.126 93.069473 0.428 95.048721 0.505 103.053894 0.168 105.044365 0.152 105.069519 0.404 115.054115 0.237 117.069511 0.877 119.085182 1.181 121.100983 0.253 129.06958 0.259 130.064819 0.344 130.077271 0.257 131.072632 1.716 133.100906 0.747 134.096024 0.197 142.077316 0.211 143.085602 0.236 144.080551 0.526 144.092972 0.191 145.088181 0.491 145.10112 0.349 146.096161 1.94 155.08519 0.209 157.087982 0.223 157.101166 0.162 158.096069 0.73 159.104004 0.179 160.112122 0.214 169.101044 0.191 172.111877 0.669 181.101334 0.182 182.096252 0.141 185.119827 0.159 196.112198 0.193 198.127502 0.209 214.122498 0.356 224.143311 0.416 238.159073 0.173 256.169403 0.358 END IONS BEGIN IONS TITLE=CCMSLIB00010133923 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133923 SCANS=4199 42.033627 0.941 44.046768 1.056 44.04924 100.0 44.051601 4.599 44.052612 2.816 44.053833 1.186 44.05521 0.422 44.056496 0.157 67.053749 0.238 79.054131 0.149 81.069519 0.167 93.069489 0.243 117.069496 0.208 119.085228 0.168 133.100845 0.292 145.100662 0.216 146.096115 1.108 147.080246 0.206 158.096115 0.154 190.121994 0.278 214.122192 0.485 224.142853 0.275 228.138947 0.249 239.166763 0.239 256.169525 18.737 END IONS BEGIN IONS TITLE=CCMSLIB00010133924 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133924 SCANS=4200 42.033665 0.91 44.046829 1.138 44.049267 100.0 44.051613 4.68 44.053852 1.053 44.056515 0.264 146.096268 0.267 147.080246 0.184 148.111832 0.409 173.526093 0.161 238.099487 0.287 256.169556 25.784 END IONS BEGIN IONS TITLE=CCMSLIB00010133925 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133925 SCANS=4201 42.033615 1.4 44.046761 1.071 44.049259 100.0 44.051605 4.681 44.052616 2.951 44.053833 0.882 67.05381 3.646 79.053772 2.062 81.069405 1.25 91.05378 2.663 93.06945 1.512 95.048553 0.578 117.069565 0.638 119.085121 2.486 121.100723 0.972 131.072556 3.011 133.100784 2.83 134.096085 0.996 144.080307 0.556 145.088242 0.963 145.100937 2.025 146.096069 8.845 157.100861 0.627 158.09613 1.389 159.103836 0.893 160.111847 1.014 161.119659 0.673 162.127731 0.512 169.100967 1.16 172.111816 2.067 188.107224 0.528 190.12233 0.824 198.128036 0.523 214.122528 2.335 224.143112 2.121 228.138824 1.348 238.159424 0.692 239.165344 0.833 256.169464 13.406 END IONS BEGIN IONS TITLE=CCMSLIB00010133926 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133926 SCANS=4202 42.033699 1.363 44.046806 0.7 44.049305 100.0 44.051586 3.906 44.052673 2.777 44.053822 0.917 44.055145 0.587 55.054176 0.164 65.038322 0.229 67.053917 1.336 77.038376 0.322 79.053879 0.973 81.069649 0.326 91.053864 2.126 93.069466 0.428 95.048767 0.505 105.069481 0.348 115.054161 0.237 117.069565 0.877 119.085243 1.181 121.101006 0.253 129.069534 0.259 130.064911 0.319 130.077301 0.251 131.072662 1.67 133.101044 0.712 134.095764 0.185 142.077316 0.211 143.085449 0.236 144.080704 0.526 145.088272 0.491 145.101303 0.349 146.096176 1.918 155.08519 0.209 157.088181 0.223 157.101135 0.16 158.096069 0.73 159.104065 0.176 160.112152 0.196 169.100708 0.19 172.111862 0.448 181.101135 0.182 185.119827 0.159 196.111816 0.172 198.127594 0.209 214.122742 0.356 224.143524 0.407 256.169464 0.358 END IONS BEGIN IONS TITLE=CCMSLIB00010133927 PEPMASS=256.17 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=MCE-DRUG NAME=Atomoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@@H](Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 INCHIAUX=VHGCDTVCOLNTBX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133927 SCANS=4203 42.033676 0.91 44.046833 1.138 44.049271 100.0 44.051613 4.68 44.052612 2.846 44.05386 1.053 44.055164 0.394 44.056515 0.264 146.096481 0.267 147.080246 0.184 148.111832 0.409 173.526093 0.161 256.169647 25.784 END IONS BEGIN IONS TITLE=CCMSLIB00010133928 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133928 SCANS=4204 42.011761 2.244 44.049488 0.185 45.033463 2.189 54.033756 0.176 54.347885 0.769 54.351265 1.195 65.038452 0.152 68.049362 0.222 69.044456 0.665 72.044098 0.404 75.022766 0.518 80.049316 0.307 81.044594 0.599 92.049301 0.217 93.04464 0.109 94.039841 0.175 94.521606 0.207 94.525955 0.207 94.528587 0.212 95.060165 0.832 105.04464 0.203 107.060173 0.203 108.055534 0.201 111.047844 0.113 112.055466 1.442 113.039528 0.283 113.070549 0.457 125.070908 0.105 138.066147 0.2 149.699356 0.111 149.704025 0.224 149.710754 0.294 149.713837 0.525 149.716537 0.67 149.723022 0.284 149.72673 0.171 149.72905 0.179 162.000671 0.246 164.027435 0.107 173.513855 0.212 173.521484 0.387 173.524338 0.426 173.531143 0.218 175.008636 0.542 188.0401 0.103 190.064957 0.307 191.060287 0.111 195.055359 0.154 196.021851 0.105 201.048035 0.177 203.060257 0.133 203.072723 0.139 205.076065 0.095 211.032471 0.116 212.016434 0.477 216.068115 0.278 217.076004 0.677 218.071213 0.131 218.084015 0.096 219.091629 0.27 220.021301 0.166 221.016678 0.111 222.024582 0.205 222.037003 0.203 222.066254 0.573 223.032837 0.115 223.04512 0.295 224.040176 0.675 226.019501 0.111 226.031937 0.127 227.027512 0.135 229.075821 0.203 230.071152 0.278 231.055267 0.3 231.078949 0.124 233.029282 0.293 233.05838 0.144 234.024567 0.185 234.037125 0.529 235.032425 0.383 236.016479 0.11 236.053024 0.111 237.047989 0.283 238.032135 0.316 238.043015 0.096 238.055634 0.147 239.027283 3.378 240.035095 0.309 240.059433 0.197 243.092072 0.121 244.063141 0.151 245.016632 0.094 245.070892 6.377 246.03717 0.753 246.066116 2.993 247.032333 0.405 247.044952 2.148 247.097931 0.129 248.016281 0.188 248.040131 0.915 249.011658 0.285 249.047699 0.151 250.019424 1.028 250.043152 0.119 250.055954 0.172 251.027405 0.333 253.042892 0.345 254.071213 0.127 254.074142 0.497 256.062805 0.134 256.074432 0.302 257.057953 0.109 257.070892 0.177 258.024597 0.098 258.066071 0.206 258.090027 0.125 259.032227 0.283 259.074036 0.381 260.040161 0.371 260.081757 0.298 261.047913 1.322 262.031891 0.628 262.043152 0.546 262.055756 0.368 263.027191 9.417 263.050842 0.194 263.063354 0.385 264.034912 0.332 264.047485 0.107 264.059113 0.543 264.071594 0.163 265.030396 0.365 265.042969 0.527 265.066589 0.291 266.038055 2.005 266.050171 0.098 266.072693 0.225 267.022308 0.35 267.045868 0.473 270.065948 0.13 271.061218 0.294 271.07431 0.154 271.086456 0.402 272.027313 0.152 272.040161 0.214 272.05304 0.224 272.06897 0.125 272.08197 1.308 273.035492 0.397 273.048096 0.113 273.060577 0.153 273.077209 2.765 273.089691 0.465 274.019592 0.192 274.043274 0.297 274.05603 0.404 274.084778 0.401 275.027313 1.516 275.051117 0.425 276.022797 0.161 276.035217 0.369 276.058746 0.148 277.042908 0.779 278.038025 0.182 278.073975 0.218 279.046051 1.279 279.058716 0.242 280.053772 3.595 280.085907 0.197 280.090088 0.21 281.085632 0.635 283.073883 0.218 284.069305 1.458 285.077026 0.332 286.043304 0.232 286.084961 0.293 287.027313 0.384 287.051239 0.194 287.092468 0.191 288.021484 0.157 288.035187 4.94 288.047974 0.115 288.059021 0.318 289.030457 0.725 289.043091 8.019 289.053436 0.16 290.038239 5.425 290.050659 0.234 290.064392 0.225 291.046112 0.937 291.069763 1.147 292.053955 3.683 297.077057 0.311 298.0849 0.244 299.092834 0.279 300.022644 0.201 300.035156 0.226 300.059509 0.162 301.030396 0.552 301.043182 0.137 301.095825 0.154 302.038025 1.419 303.04599 0.326 303.058716 0.1 303.07016 0.167 304.040894 0.126 304.053802 1.629 305.048981 0.477 305.061737 0.672 306.057068 1.34 306.068817 2.089 306.080536 0.141 307.064606 4.003 308.04834 0.311 308.096161 3.032 310.083984 0.261 311.092743 0.144 313.042725 0.191 314.038422 0.188 314.049744 0.399 314.10376 0.206 315.033325 0.565 315.046082 0.397 315.058441 0.221 316.04126 1.173 316.050476 1.107 316.05368 1.359 317.048889 9.849 317.095306 0.425 317.103058 0.833 318.033325 0.3 318.069397 0.345 319.065277 0.7 320.096161 0.797 326.038239 0.158 327.033691 0.135 328.041382 0.278 329.04895 4.223 330.057007 0.231 331.064392 0.458 332.059875 1.28 333.067749 0.301 333.076447 1.061 333.08017 0.446 334.075287 15.68 335.059479 0.117 335.095856 1.069 336.07486 0.196 336.079742 0.281 336.103333 0.146 343.064484 1.352 344.060211 0.102 346.075348 8.867 348.090942 0.103 351.090363 0.317 352.096924 0.105 352.122406 15.927 352.147278 0.106 360.090881 2.512 361.074921 3.367 377.988068 0.661 378.014435 0.603 378.059204 1.44 378.072937 0.432 378.078491 0.255 378.101593 100.0 378.123291 0.398 378.130096 0.481 378.215363 0.533 379.106201 0.223 488.984558 0.303 489.149628 47.327 END IONS BEGIN IONS TITLE=CCMSLIB00010133929 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133929 SCANS=4205 42.009918 1.603 42.012226 2.143 45.033352 0.502 54.347885 0.769 54.351265 1.195 69.044334 0.482 72.044014 0.404 94.521606 0.207 94.528587 0.212 95.060089 0.643 112.055336 0.958 113.070419 0.457 173.513855 0.212 173.519089 0.302 173.521072 0.387 173.531143 0.218 224.039978 0.258 237.047806 0.219 239.027115 1.137 240.059433 0.197 245.070587 0.484 246.066132 0.477 247.04541 0.207 254.074142 0.497 263.026764 1.222 263.062775 0.327 264.059235 0.543 266.038239 0.913 266.072693 0.225 272.082794 0.207 273.079163 0.273 278.073975 0.218 280.053528 2.306 280.085907 0.197 281.085632 0.635 284.069458 0.533 288.035187 0.371 289.043396 1.549 290.038208 1.982 290.06543 0.225 291.069733 1.147 292.05365 1.034 298.0849 0.17 302.036865 0.276 303.07135 0.167 304.053925 0.57 306.067139 1.718 307.064728 4.003 308.096191 3.032 310.083069 0.257 314.048157 0.267 316.050476 1.107 317.048706 5.452 317.095306 0.425 318.0336 0.3 318.069244 0.166 319.066681 0.288 320.096161 0.797 328.041687 0.178 329.048767 0.754 331.064362 0.458 332.059875 0.698 333.076447 1.061 334.075287 15.68 335.095886 1.069 336.07486 0.196 343.064545 1.352 346.075195 4.12 351.090576 0.207 352.122498 15.195 360.09082 2.512 361.07489 3.367 377.988068 0.661 378.014435 0.603 378.059204 1.44 378.101807 100.0 378.215363 0.533 379.107147 0.223 488.984558 0.303 489.149628 47.327 END IONS BEGIN IONS TITLE=CCMSLIB00010133930 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133930 SCANS=4206 42.009953 1.738 42.012253 2.062 45.033352 0.883 69.044334 0.847 72.044014 0.71 95.060089 1.13 112.055359 1.285 113.070419 0.803 173.513855 0.373 173.51976 0.595 173.531143 0.383 224.039978 0.454 237.047806 0.385 239.027115 1.999 240.059433 0.347 245.070587 0.851 246.066132 0.838 247.04541 0.365 254.074142 0.874 263.026764 2.148 263.062775 0.576 264.059235 0.954 266.038239 1.604 266.072693 0.395 272.082794 0.364 273.079163 0.479 278.073975 0.384 280.053589 4.055 280.085907 0.347 281.085632 1.116 284.069458 0.936 288.035187 0.652 289.043396 2.723 290.038208 3.485 290.06543 0.396 291.069733 2.016 292.05365 1.818 298.0849 0.3 302.036865 0.485 303.07135 0.294 304.053925 1.002 306.067139 3.021 307.064636 7.038 308.096191 5.33 310.083069 0.452 314.048157 0.47 316.050476 1.947 317.048706 9.587 317.095306 0.747 318.0336 0.527 318.069244 0.292 319.066681 0.506 320.096161 1.4 328.041687 0.314 329.048767 1.326 331.064362 0.805 332.059875 1.227 333.076447 1.866 334.075195 27.568001 335.095886 1.88 336.07486 0.344 343.064545 2.377 346.075043 7.244 351.090576 0.364 352.122101 15.271 360.090729 4.416 361.074768 5.92 378.10144 100.0 378.214874 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010133931 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133931 SCANS=4207 54.347885 1.624 54.351265 2.525 173.519089 0.638 173.521866 0.788 352.122559 1.38 378.101593 13.578 488.984558 0.64 489.149597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133932 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133932 SCANS=4208 42.009899 1.603 42.012211 2.143 94.521606 0.207 94.528587 0.212 112.055321 0.958 173.521469 0.387 280.05307 0.241 307.065338 0.679 308.096191 0.406 317.048889 0.37 334.075836 2.38 346.076904 0.402 352.122711 15.195 360.091522 0.383 361.075531 0.553 377.988068 0.661 378.014435 0.603 378.059204 1.44 378.10202 100.0 378.215759 0.533 379.107147 0.223 489.149872 1.548 END IONS BEGIN IONS TITLE=CCMSLIB00010133933 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133933 SCANS=4209 42.009953 1.738 42.012253 2.062 45.033352 0.883 69.044334 0.847 72.044014 0.71 95.060089 1.13 112.055359 1.285 113.070419 0.803 173.513855 0.373 173.531143 0.383 224.039978 0.454 237.047806 0.385 239.027115 1.999 240.059433 0.347 245.070587 0.851 246.066132 0.838 247.04541 0.365 254.074142 0.874 263.026764 2.148 263.062775 0.576 264.059235 0.954 266.038239 1.604 266.072693 0.395 272.082794 0.364 273.079163 0.479 278.073975 0.384 280.053589 4.055 280.085907 0.347 281.085632 1.116 284.069458 0.936 288.035187 0.652 289.043396 2.723 290.038208 3.485 290.06543 0.396 291.069733 2.016 292.05365 1.818 298.0849 0.3 302.036865 0.485 303.07135 0.294 304.053925 1.002 306.067139 3.021 307.064636 7.038 308.096191 5.33 310.083069 0.452 314.048157 0.47 316.050476 1.947 317.048706 9.587 317.095306 0.747 318.0336 0.527 318.069244 0.292 319.066681 0.506 320.096161 1.4 328.041687 0.314 329.048767 1.326 331.064362 0.805 332.059875 1.227 333.076447 1.866 334.075195 27.568001 335.095886 1.88 336.07486 0.344 343.064545 2.377 346.075043 7.244 351.090576 0.364 352.12207 15.271 360.090729 4.416 361.074768 5.92 378.10141 100.0 378.214874 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010133934 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133934 SCANS=4210 54.347885 1.624 54.351265 2.525 173.519089 0.638 352.122559 1.38 378.101562 13.578 488.984558 0.64 489.149597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133935 PEPMASS=489.15 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=MCE-DRUG NAME=ILORASERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cn(CCO)nc2)c2c1c(-c1ccc(NC(=O)Nc3cc(F)ccc3)cc1)cs2 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133935 SCANS=4211 42.009899 1.603 42.012211 2.143 94.521606 0.207 94.528587 0.212 112.055321 0.958 173.522049 0.349 280.05307 0.241 307.065338 0.679 308.096191 0.406 317.048889 0.37 334.075836 2.38 346.076904 0.402 352.122742 15.195 360.091522 0.383 361.075531 0.553 377.988068 0.661 378.014435 0.603 378.059204 1.44 378.10202 100.0 378.215759 0.533 379.107147 0.223 489.149872 1.548 END IONS BEGIN IONS TITLE=CCMSLIB00010133941 PEPMASS=244.118 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=MCE-DRUG NAME=Tepilamide fumarate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC INCHI=InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+ INCHIAUX=AKUGRXRLHCCENI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133941 SCANS=4217 41.038548 2.124 42.010056 0.811 43.017872 4.521 43.02903 0.723 43.054192 1.463 44.013058 0.689 44.049488 6.353 46.065121 1.973 53.002132 30.117001 53.004986 0.808 53.01347 0.15 55.017792 0.83 56.049488 0.453 57.033459 0.373 58.028755 0.145 58.065102 4.918 59.012878 0.284 71.012619 0.352 72.044182 1.916 72.080627 17.339001 72.083054 0.143 72.085335 0.261 74.090767 0.236 74.096214 40.287998 74.098816 0.219 74.101143 0.991 74.10347 0.95 74.105896 0.443 83.012695 0.24 85.028252 66.795998 85.031288 0.383 85.033806 1.312 85.037468 1.039 85.039963 0.615 85.043648 0.268 86.059998 0.518 86.096321 10.722 99.007568 0.4 104.070595 0.428 113.012856 0.462 113.023079 100.0 113.027863 0.232 113.031784 1.674 113.036972 1.505 113.041206 0.941 113.046814 0.452 114.091103 19.917999 114.099747 0.311 114.105034 0.215 131.033401 0.309 132.077835 0.332 132.101761 77.692001 132.107758 0.51 132.111954 1.197 132.11972 1.057 132.124725 0.693 132.131332 0.295 146.117371 0.962 149.71582 0.417 149.718597 0.183 171.028809 2.953 173.522964 0.198 173.526001 0.173 173.528854 0.306 212.092056 1.919 244.118332 35.422001 244.263962 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010133942 PEPMASS=244.118 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=MCE-DRUG NAME=Tepilamide fumarate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC INCHI=InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+ INCHIAUX=AKUGRXRLHCCENI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133942 SCANS=4218 41.03849 2.124 42.010006 0.281 43.017776 1.864 43.028946 0.723 43.054134 1.463 44.012997 0.689 44.0494 4.461 46.065029 1.184 53.002075 30.117001 53.004986 0.808 55.017727 0.83 57.033337 0.236 58.064972 0.998 59.012997 0.231 71.012581 0.352 72.04406 1.916 72.08049 17.339001 72.085335 0.261 74.090767 0.236 74.096115 40.287998 74.101143 0.991 74.10347 0.95 74.105896 0.443 85.028175 66.795998 85.033806 1.312 85.037468 1.039 85.039963 0.615 85.043648 0.268 86.096199 5.644 99.007538 0.4 113.012856 0.462 113.022995 100.0 113.031784 1.674 113.036972 1.505 113.041206 0.941 113.046814 0.452 114.091042 19.917999 114.099747 0.311 114.105034 0.215 131.033401 0.309 132.077835 0.332 132.101669 77.692001 132.112061 1.197 132.11972 1.057 132.124725 0.693 132.131332 0.295 146.117371 0.962 171.028809 2.953 173.528854 0.306 212.092056 1.919 244.118332 35.422001 244.263962 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010133943 PEPMASS=244.118 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=MCE-DRUG NAME=Tepilamide fumarate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC INCHI=InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+ INCHIAUX=AKUGRXRLHCCENI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133943 SCANS=4219 41.038517 3.18 42.010006 0.421 43.017776 2.791 43.028946 1.083 43.054169 2.19 44.013023 1.031 44.0494 6.679 46.065029 1.772 53.002075 45.088001 53.004986 1.209 53.006557 0.843 55.017727 1.243 57.033337 0.353 58.064972 1.495 71.012581 0.527 72.044128 1.112 72.080544 25.959 72.085373 0.391 74.096199 35.806 74.101051 0.806 74.103432 0.545 74.105988 0.46 85.028191 100.0 85.033806 1.964 85.037468 1.555 85.039963 0.921 85.043648 0.402 86.096191 8.45 99.007538 0.599 113.023148 36.917 113.031044 0.63 113.041687 0.43 114.091255 1.604 132.101837 14.045 173.528854 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010133944 PEPMASS=244.118 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=MCE-DRUG NAME=Tepilamide fumarate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC INCHI=InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+ INCHIAUX=AKUGRXRLHCCENI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133944 SCANS=4220 41.038399 0.358 43.0541 0.486 44.013 0.362 72.04406 2.462 72.080444 11.028 74.096077 52.007999 74.101166 1.28 74.103477 1.227 74.105843 0.572 85.028061 4.156 86.096413 0.342 113.01281 0.409 113.022957 100.0 113.031845 1.677 113.036964 1.437 113.04113 0.91 113.046776 0.421 114.091026 25.712999 114.099663 0.401 114.105034 0.277 131.03331 0.399 132.077835 0.428 132.101639 90.112999 132.112 1.4 132.11972 1.268 132.124664 0.74 146.117401 1.242 171.028793 3.812 212.091995 2.477 244.118301 45.726002 244.263809 0.695 END IONS BEGIN IONS TITLE=CCMSLIB00010133945 PEPMASS=244.118 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=MCE-DRUG NAME=Tepilamide fumarate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC INCHI=InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+ INCHIAUX=AKUGRXRLHCCENI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133945 SCANS=4221 41.038433 0.621 43.054104 1.058 44.012928 0.318 53.002056 0.511 59.012997 0.231 72.044037 1.916 72.080452 11.493 72.085297 0.26 74.090767 0.236 74.096092 34.544998 74.101166 0.868 74.103485 0.86 74.105881 0.37 85.028099 7.426 86.096153 0.496 113.012886 0.462 113.022987 100.0 113.031929 1.674 113.03698 1.505 113.041115 0.941 113.046837 0.452 114.091049 14.962 114.099838 0.262 131.033524 0.246 132.101669 77.692001 132.112106 1.197 132.119736 1.057 132.124771 0.693 132.131332 0.295 146.11734 0.7 171.028824 1.895 212.092239 0.562 244.118423 9.43 244.264206 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010133950 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=MCE-DRUG NAME=Nepicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1 INCHIAUX=YZZVIKDAOTXDEB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133950 SCANS=4226 41.766747 0.096 42.033875 1.765 43.041725 0.1 44.979374 10.398 51.004097 0.911 51.022942 0.583 52.018234 0.115 53.013397 0.127 53.038593 0.199 54.033833 13.86 55.029121 0.133 55.041664 5.974 56.97937 0.205 57.013504 3.474 58.994976 6.499 59.990234 17.059999 63.0229 0.84 68.979294 0.64 69.04464 10.469 69.974548 1.677 71.990173 0.499 75.004013 0.701 75.022911 0.21 77.019669 0.751 77.038528 0.235 81.013458 1.316 83.029091 0.405 83.990196 0.799 86.005814 45.900002 86.008217 0.674 86.010742 0.118 87.02285 0.102 95.049065 0.827 95.990196 0.658 96.036919 0.173 101.019676 4.054 105.04467 0.174 107.029099 2.857 112.99823 0.354 113.001953 0.235 113.006439 0.282 113.009453 0.16 113.016693 100.0 113.02037 0.975 113.024132 1.34 113.030655 0.886 113.034988 0.661 113.040405 0.315 120.036804 0.156 125.019669 0.134 126.046318 0.325 127.029694 0.146 127.035278 29.231001 127.040726 0.247 127.044258 0.262 127.054123 0.308 128.027634 0.174 130.043289 13.772 139.035172 0.366 141.05098 0.118 145.064713 0.387 146.052551 0.775 147.035263 0.162 147.060349 1.485 149.713806 0.189 149.715958 0.313 149.718964 0.155 151.035309 1.594 152.043137 1.348 155.060287 0.146 163.055466 0.102 164.043198 0.268 165.051086 0.925 167.050308 0.198 167.058319 0.217 167.066666 37.723 167.074982 0.292 173.051086 0.115 173.522339 0.173 173.524734 0.263 184.093277 0.794 296.103119 20.326 END IONS BEGIN IONS TITLE=CCMSLIB00010133951 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=MCE-DRUG NAME=Nepicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1 INCHIAUX=YZZVIKDAOTXDEB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133951 SCANS=4227 42.03376 0.285 44.979191 2.078 54.033749 0.36 58.994797 0.654 59.990025 0.431 69.044434 3.929 86.0056 10.561 112.99823 0.444 113.001953 0.295 113.006439 0.353 113.016594 100.0 113.024475 1.681 113.030655 1.111 113.034988 0.83 113.040405 0.395 127.03521 22.834999 127.044258 0.328 130.043289 17.278 139.035049 0.445 147.060364 1.864 152.043198 1.115 165.051117 1.161 167.050308 0.248 167.066757 20.289 173.525757 0.33 184.093277 0.996 296.103119 25.500999 END IONS BEGIN IONS TITLE=CCMSLIB00010133952 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=MCE-DRUG NAME=Nepicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1 INCHIAUX=YZZVIKDAOTXDEB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133952 SCANS=4228 42.03376 0.399 44.979191 2.916 54.033749 0.505 58.994797 0.917 59.990025 0.604 69.044434 5.513 86.0056 14.818 113.016533 100.0 113.0243 1.634 113.030693 1.072 113.035034 0.927 127.035202 32.041 127.044258 0.461 139.035049 0.625 147.060364 2.615 152.043198 1.564 165.051117 1.628 167.066757 20.555 173.524948 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010133953 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=MCE-DRUG NAME=Nepicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1 INCHIAUX=YZZVIKDAOTXDEB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133953 SCANS=4229 86.0056 0.529 113.006439 0.353 113.016533 100.0 113.024597 1.681 113.030624 1.111 113.034821 0.83 113.040405 0.395 127.03537 0.503 130.043213 6.586 167.066757 20.289 184.093246 0.862 296.104065 2.922 END IONS BEGIN IONS TITLE=CCMSLIB00010133954 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=MCE-DRUG NAME=Nepicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1 INCHIAUX=YZZVIKDAOTXDEB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133954 SCANS=4230 112.99823 0.607 113.001953 0.404 113.016747 100.0 113.035187 0.756 130.04332 23.618999 167.050308 0.339 167.066757 10.139 173.526321 0.451 184.093292 1.361 296.103027 34.859001 END IONS BEGIN IONS TITLE=CCMSLIB00010133955 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133955 SCANS=4231 41.038631 0.738 42.010086 0.059 42.033882 3.489 43.041737 0.064 43.054256 0.3 44.049534 0.41 44.979397 0.094 49.007359 0.083 50.015125 22.134001 51.022957 2.357 52.030769 2.657 53.013439 0.17 53.038586 0.258 54.033821 0.091 55.017883 0.08 55.054226 4.857 56.049469 11.795 56.051624 0.064 56.759552 0.066 57.069881 0.274 58.064957 2.438 62.015072 0.09 63.022919 1.034 64.030823 0.079 65.038544 0.383 66.046356 0.227 67.041603 0.277 67.054192 1.268 68.049408 0.496 69.057259 0.282 69.069839 0.751 70.065048 4.553 71.072914 0.148 74.015076 0.154 75.022881 0.419 76.030693 23.458 76.033211 0.249 77.038513 1.84 78.046341 13.041 78.048477 0.221 79.017776 0.83 79.054146 0.125 80.049416 0.116 81.033501 0.072 82.065079 1.305 83.072922 0.267 84.080696 27.528 84.083038 0.428 85.010582 0.113 91.017754 0.182 91.054153 0.124 92.025604 0.386 94.041252 0.869 94.994911 0.237 95.049072 1.632 96.002769 0.178 96.080658 0.227 97.010582 0.078 97.088593 0.265 98.096306 15.378 98.099243 0.164 104.025589 2.523 104.036819 0.217 105.033424 1.058 105.04464 0.353 106.041252 0.765 107.012703 0.188 108.080887 0.06 109.01049 0.057 110.096352 0.932 112.104645 0.164 112.109543 0.676 112.111938 100.0 112.115562 1.307 112.117958 0.315 112.120361 0.205 112.125259 0.153 113.005508 0.151 119.012779 0.067 122.989822 0.17 123.007584 0.283 123.043976 0.141 123.997643 0.174 133.028351 0.85 134.030197 0.069 134.036133 21.954 134.038574 0.232 134.041519 0.211 134.04393 0.068 135.043991 0.871 136.015381 0.095 137.023209 0.113 141.000351 0.237 149.700821 0.103 149.706696 0.111 149.709503 0.103 149.714752 0.282 149.717987 0.174 149.721283 0.159 149.727051 0.102 149.729385 0.093 150.031052 0.219 151.038864 0.219 154.97963 0.072 166.026093 0.835 173.518005 0.13 173.522415 0.126 173.52449 0.233 173.528381 0.184 182.003357 0.208 183.011246 0.067 184.990311 0.077 198.995071 0.068 199.00592 12.454 227.020584 0.07 227.024277 0.165 227.03743 25.569 227.047546 0.094 227.050735 0.176 227.063187 0.129 355.168427 4.542 END IONS BEGIN IONS TITLE=CCMSLIB00010133956 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133956 SCANS=4232 55.053951 1.57 56.049156 2.538 58.064854 18.495001 84.080399 22.306 98.096077 11.238 110.096222 1.581 112.111702 100.0 112.120163 1.552 112.125259 1.16 134.036026 4.166 173.518005 0.988 173.524826 1.442 173.528381 1.398 199.00589 12.436 227.03746 22.393 227.063187 0.977 355.168427 34.453999 END IONS BEGIN IONS TITLE=CCMSLIB00010133957 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133957 SCANS=4233 55.053951 2.143 56.049156 3.465 58.064854 24.25 84.080406 30.448 98.096085 15.341 110.096222 2.159 112.111725 100.0 112.120148 1.736 134.036026 5.687 173.518005 1.349 173.528 1.908 199.00592 16.976 227.037476 30.566999 227.063187 1.334 END IONS BEGIN IONS TITLE=CCMSLIB00010133958 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133958 SCANS=4234 112.111473 13.653 173.524124 3.345 173.528839 3.293 355.168335 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133959 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133959 SCANS=4235 58.064854 18.495001 84.080391 8.627 98.096069 9.135 112.111694 100.0 112.120178 1.552 112.125259 1.16 173.525375 1.442 199.005615 1.645 227.037445 22.209999 355.169189 3.79 END IONS BEGIN IONS TITLE=CCMSLIB00010133960 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133960 SCANS=4236 58.06493 24.221001 84.080498 30.879 98.096123 15.943 112.111824 100.0 134.036148 6.362 173.528 6.845 199.005997 18.027 227.037521 35.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010133961 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133961 SCANS=4237 112.11142 8.37 173.528839 4.377 355.168518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133962 PEPMASS=355.169 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=MCE-DRUG NAME=Sultopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1 INCHI=InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) INCHIAUX=UNRHXEPDKXPRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133962 SCANS=4238 58.064949 17.816999 84.080467 10.183 98.096138 11.6 112.111832 100.0 173.525375 4.713 227.037567 27.278999 355.170013 7.042 END IONS BEGIN IONS TITLE=CCMSLIB00010133963 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133963 SCANS=4239 50.763027 0.224 50.764942 0.183 57.013481 0.189 68.994629 0.293 72.010223 0.076 72.012901 0.16 81.013435 0.172 83.02906 0.191 105.013512 0.137 106.021202 0.112 107.029076 0.203 129.013306 0.082 131.029099 0.286 132.024307 0.246 132.036942 0.332 133.044754 0.151 146.052399 0.105 149.711243 0.093 149.713776 0.167 149.715637 0.463 149.720383 0.088 151.035278 0.41 152.030472 0.09 153.057205 0.213 155.029037 1.492 156.024307 0.239 156.03688 2.701 157.044769 0.565 158.040146 0.111 162.033691 0.254 163.041595 1.37 164.049408 0.248 170.040085 0.078 172.055756 0.759 173.518509 0.234 173.521545 0.098 173.524063 0.347 173.526566 0.286 173.530823 0.248 174.047592 0.377 175.035446 1.828 176.03067 0.649 176.04332 0.546 180.044479 0.146 181.032394 0.102 181.052261 0.718 182.040054 9.722 183.047928 4.067 184.055771 0.75 189.038437 0.092 190.04631 3.138 191.047913 0.082 191.054214 3.926 200.030212 0.092 200.05072 0.101 201.058533 0.867 202.046356 16.124001 202.996399 0.22 203.010178 0.758 203.019165 0.79 203.036514 0.133 203.039688 0.15 203.042831 0.448 203.045334 0.533 203.054199 100.0 203.062897 0.318 203.065369 0.37 203.068558 0.194 203.071228 0.088 203.08989 0.25 203.099594 0.677 204.057541 0.099 218.041443 2.278 219.049408 2.135 221.044876 0.161 222.052719 0.198 232.095581 0.254 287.037079 0.475 287.94751 0.16 287.969513 0.537 287.984344 0.46 288.020325 0.156 288.025543 0.379 288.029266 0.269 288.044525 74.055 288.059631 0.175 288.063263 0.26 288.104767 0.347 288.120483 0.563 301.0896 0.194 454.083282 2.588 END IONS BEGIN IONS TITLE=CCMSLIB00010133964 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133964 SCANS=4240 50.76194 0.224 50.764942 0.183 72.012901 0.16 173.518509 0.234 173.522141 0.257 173.527298 0.286 173.530823 0.248 191.054443 1.386 202.047211 0.997 202.996399 0.22 203.010178 0.758 203.019165 0.79 203.054413 100.0 203.08989 0.25 203.099594 0.677 218.041977 0.35 219.049652 2.135 222.052734 0.198 232.095581 0.254 287.037262 0.475 287.94751 0.16 287.969513 0.537 287.984344 0.46 288.044556 74.055 288.104767 0.347 288.120483 0.563 301.0896 0.194 454.083282 2.588 END IONS BEGIN IONS TITLE=CCMSLIB00010133965 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133965 SCANS=4241 173.519836 3.664 203.054062 7.076 288.044434 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133966 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133966 SCANS=4242 50.76194 0.224 50.764942 0.183 173.522141 0.257 173.527298 0.286 191.054443 1.386 202.047211 0.997 202.996399 0.22 203.010178 0.758 203.019165 0.79 203.054413 100.0 203.08989 0.25 203.099594 0.677 218.041977 0.35 219.049652 2.135 222.052734 0.198 232.095581 0.254 287.037262 0.475 288.044983 17.746 301.0896 0.194 END IONS BEGIN IONS TITLE=CCMSLIB00010133967 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133967 SCANS=4243 173.5177 0.344 203.054901 0.47 287.96994 0.744 287.984589 0.738 288.044678 100.0 288.105377 0.323 288.12085 0.758 454.083405 4.147 END IONS BEGIN IONS TITLE=CCMSLIB00010133968 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133968 SCANS=4244 72.012901 0.216 173.517944 0.315 173.530823 0.336 203.054794 1.009 287.94751 0.216 287.969147 0.725 287.98407 0.551 288.044403 100.0 288.104401 0.469 288.120178 0.76 454.082794 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010133969 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133969 SCANS=4245 50.76194 0.224 50.764942 0.183 173.522141 0.257 191.054443 1.386 202.047211 0.997 202.996399 0.22 203.010178 0.758 203.019165 0.79 203.054428 100.0 203.08989 0.25 203.099594 0.677 218.041977 0.35 219.049652 2.135 222.052734 0.198 232.095581 0.254 287.037262 0.475 288.044952 17.746 301.0896 0.194 END IONS BEGIN IONS TITLE=CCMSLIB00010133970 PEPMASS=454.082 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=MCE-DRUG NAME=AMG-333 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1 INCHIAUX=QEBYISWYMFIXOZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133970 SCANS=4246 72.012901 0.216 173.530823 0.336 203.054794 1.009 287.94751 0.216 287.969147 0.725 287.98407 0.551 288.044373 100.0 288.104401 0.469 288.120178 0.76 454.082794 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010133971 PEPMASS=479.085 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=MCE-DRUG NAME=Belvarafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29) INCHIAUX=KVCQTKNUUQOELD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133971 SCANS=4247 53.229725 1.044 53.232971 1.345 123.000992 1.161 125.01667 0.783 130.065109 1.74 135.001205 5.859 149.699356 0.289 149.702667 0.556 149.706604 0.735 149.710831 0.988 149.7146 1.412 149.717545 1.353 149.721985 1.066 149.726044 0.698 149.729889 0.65 149.733673 0.327 150.012192 1.046 152.027725 93.944 155.06041 8.443 156.001175 3.242 156.068146 0.656 158.059952 0.757 159.996338 0.633 160.980423 2.83 173.071136 3.292 173.515625 0.582 173.523575 1.075 173.526245 0.842 173.533539 0.639 177.022995 1.033 178.007431 3.311 183.055511 4.602 195.975876 0.54 196.017639 100.0 201.065948 4.28 236.164474 0.549 244.086914 0.571 250.090302 1.699 262.04483 0.547 265.05191 0.564 266.060547 0.647 273.090179 1.409 274.09848 0.569 279.070251 2.994 289.054901 2.407 292.088074 2.717 301.077942 3.103 302.085938 1.364 303.069977 2.727 306.080475 1.871 307.065002 2.102 308.058746 2.35 316.065155 4.684 317.048157 0.924 328.064758 60.367001 334.075836 2.139 335.071075 1.24 441.067719 1.375 461.075348 1.033 479.084656 58.965 END IONS BEGIN IONS TITLE=CCMSLIB00010133972 PEPMASS=479.085 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=MCE-DRUG NAME=Belvarafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29) INCHIAUX=KVCQTKNUUQOELD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133972 SCANS=4248 53.229725 1.044 53.232971 1.345 123.000992 1.161 125.01667 0.783 130.065109 1.74 135.001205 5.859 150.012192 1.046 152.027725 93.944 155.06041 8.443 156.001175 3.242 156.068146 0.656 158.059952 0.757 159.996338 0.633 160.980423 2.83 173.071136 3.292 173.515625 0.582 173.524063 1.075 173.533539 0.639 177.022995 1.033 178.007431 3.311 183.055511 4.602 195.975876 0.54 196.017639 100.0 201.065948 4.28 236.164551 0.549 250.090302 1.699 262.04483 0.547 265.05191 0.564 266.060547 0.647 273.090179 1.409 274.09848 0.569 279.070251 2.994 289.054901 2.407 292.088074 2.717 301.077942 3.103 302.085938 1.364 303.069977 2.727 306.080475 1.871 307.065002 2.102 308.058746 2.35 316.065155 4.684 317.048157 0.924 328.064758 60.367001 334.075836 2.139 335.071075 1.24 441.067719 1.375 461.075348 1.033 479.084656 58.965 END IONS BEGIN IONS TITLE=CCMSLIB00010133973 PEPMASS=479.085 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=MCE-DRUG NAME=Belvarafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29) INCHIAUX=KVCQTKNUUQOELD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133973 SCANS=4249 123.000992 1.161 125.01667 0.783 130.065109 1.74 135.001205 5.859 150.012192 1.046 152.027725 93.944 155.06041 8.443 156.001175 3.242 156.068146 0.656 158.059952 0.757 159.996338 0.633 160.980423 2.83 173.071136 3.292 173.515625 0.582 173.533539 0.639 177.022995 1.033 178.007431 3.311 183.055511 4.602 195.975876 0.54 196.017654 100.0 201.065948 4.28 250.090302 1.699 262.04483 0.547 265.05191 0.564 266.060547 0.647 273.090179 1.409 274.09848 0.569 279.070251 2.994 289.054901 2.407 292.088074 2.717 301.077942 3.103 302.085938 1.364 303.069977 2.727 306.080475 1.871 307.065002 2.102 308.058746 2.35 316.065155 4.684 317.048157 0.924 328.064758 60.367001 334.075836 2.139 335.071075 1.24 441.067719 1.375 461.075348 1.033 479.085083 1.178 END IONS BEGIN IONS TITLE=CCMSLIB00010133974 PEPMASS=479.085 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=MCE-DRUG NAME=Belvarafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29) INCHIAUX=KVCQTKNUUQOELD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133974 SCANS=4250 53.229729 1.771 53.232979 2.281 173.524002 1.824 196.017181 1.238 236.164551 0.932 479.084595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133975 PEPMASS=479.085 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=MCE-DRUG NAME=Belvarafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29) INCHIAUX=KVCQTKNUUQOELD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133975 SCANS=4251 53.229717 1.704 53.23296 2.181 173.524155 1.47 196.017166 4.989 479.084686 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133976 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133976 SCANS=4252 40.894405 0.218 41.026047 0.271 41.038624 2.11 42.033867 1.884 43.054256 0.248 44.013115 18.195 44.04948 3.443 48.452583 0.108 51.022911 0.341 53.013489 0.118 53.038525 2.131 54.033714 1.504 55.017696 0.233 55.054119 6.813 55.057243 0.229 56.049316 0.43 56.682358 0.261 57.057304 0.109 63.022884 0.126 65.03849 6.078 66.046303 0.113 67.029053 0.257 67.04155 13.057 67.054085 4.568 68.049248 1.36 69.033394 0.158 69.069687 0.752 70.064926 3.314 77.03849 0.37 78.033768 0.104 79.054176 0.134 80.049316 5.228 81.033211 0.336 81.057098 1.277 81.069603 0.33 82.064919 19.84 82.067467 0.288 82.070641 0.377 83.085365 0.132 91.054024 2.106 93.057205 0.112 93.069649 3.236 94.039932 0.127 94.06501 2.688 95.04892 0.696 95.072723 2.752 96.044304 0.103 98.059776 46.215 98.062775 0.424 98.066711 1.256 98.071053 0.914 98.074257 0.398 98.096169 1.569 105.044525 0.122 105.069481 1.749 106.072952 0.518 108.080536 1.548 110.059486 0.229 110.078522 0.329 110.086632 0.341 110.091911 0.107 110.096199 100.0 110.099831 0.56 110.104057 1.298 110.109741 1.26 110.113739 0.853 110.119011 0.35 115.041534 0.529 117.044479 0.149 119.047554 0.107 122.999496 0.286 125.015251 0.12 126.010506 0.107 129.010086 0.51 130.052444 0.111 135.055054 0.165 137.015152 0.118 138.010422 1.243 139.005707 0.422 140.026093 0.145 140.036774 0.476 141.044678 0.182 142.052444 0.759 144.055466 0.126 147.994598 0.107 149.708054 0.168 149.711258 0.174 149.714859 0.929 149.71756 0.792 149.720581 0.182 150.010422 2.106 151.018372 0.105 153.02121 0.541 156.055527 0.297 157.063354 3.24 158.047287 0.145 165.021362 0.897 167.047775 1.265 168.055786 0.185 169.050705 0.175 169.063431 1.04 173.515335 0.227 173.517731 0.276 173.521774 0.285 173.524384 0.457 173.529953 0.332 173.533875 0.214 175.005753 3.284 176.013504 0.114 177.021362 0.667 177.057251 0.122 180.032227 0.113 183.066544 0.252 184.050766 0.113 184.074341 2.134 189.021271 0.813 192.032135 0.549 192.068222 0.107 194.04599 0.143 196.017838 0.214 202.016632 1.276 204.032181 0.792 207.078918 0.115 211.111618 0.223 214.041779 0.283 215.037308 0.122 219.043411 0.11 219.07901 0.544 220.027161 0.917 221.082047 0.138 227.03688 0.173 229.026901 0.115 231.043198 0.236 243.079407 0.127 245.082062 0.491 246.08989 0.222 248.002716 0.544 252.044754 0.162 254.047775 0.89 255.042679 0.128 256.05072 0.484 267.103943 0.263 268.074432 0.666 269.082184 1.232 277.040436 0.215 278.048035 0.133 279.043152 0.117 279.055847 0.291 281.058868 0.14 294.066589 0.265 303.043121 0.793 304.050995 2.324 305.058899 0.184 314.024597 0.149 320.069427 0.281 329.03537 0.185 332.069397 0.205 339.019623 0.742 341.035126 1.125 347.115906 0.103 355.074036 0.108 356.046173 6.247 368.046204 9.563 382.084991 0.154 391.050873 0.574 392.045807 0.103 408.077606 0.517 418.061981 1.403 420.077606 0.494 422.093079 0.576 436.072601 8.219 437.104187 0.755 465.099426 0.861 465.130798 0.573 510.156677 13.04 END IONS BEGIN IONS TITLE=CCMSLIB00010133977 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133977 SCANS=4253 40.894794 0.218 44.012943 0.925 44.04929 0.785 53.038292 0.73 54.033596 1.325 55.01762 0.233 55.053947 5.755 55.057243 0.229 56.04916 0.387 56.682358 0.261 65.038269 0.959 67.04129 1.918 67.053848 1.574 68.049103 1.36 69.069489 0.504 70.06472 2.47 80.049034 1.657 81.033043 0.336 81.056877 0.709 81.069443 0.33 82.06472 12.915 82.070641 0.377 91.053787 1.501 93.069481 2.959 94.064865 0.599 95.048691 0.568 95.072502 2.321 98.059662 46.215 98.066711 1.256 98.071053 0.914 98.074257 0.398 98.0961 1.569 105.069481 1.749 106.072952 0.518 108.080345 1.537 110.059174 0.229 110.078522 0.329 110.086632 0.341 110.096115 100.0 110.104057 1.298 110.109741 1.26 110.113739 0.853 110.119011 0.35 173.515335 0.227 173.517731 0.276 173.523514 0.445 173.529953 0.332 173.533875 0.214 196.017838 0.214 211.111618 0.223 220.02655 0.255 267.103943 0.263 304.051147 0.596 339.020294 0.456 341.034943 0.85 356.046387 6.247 368.046356 9.563 408.077789 0.517 418.062195 1.403 420.077606 0.494 422.093079 0.576 436.072815 8.219 437.104187 0.755 465.099426 0.861 465.130798 0.573 510.156677 13.04 END IONS BEGIN IONS TITLE=CCMSLIB00010133978 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133978 SCANS=4254 98.059723 15.173 110.09623 100.0 173.515335 8.989 436.073608 10.329 END IONS BEGIN IONS TITLE=CCMSLIB00010133979 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133979 SCANS=4255 40.894764 0.37 44.01289 1.57 44.049232 1.333 53.038235 1.24 54.03352 2.249 55.01762 0.395 55.053905 9.768 55.057243 0.388 56.04916 0.657 65.038223 1.628 67.041245 3.255 67.053772 2.671 68.049011 2.308 69.069397 0.855 70.064682 4.192 80.04895 2.812 81.033043 0.57 81.056824 1.203 81.069443 0.56 82.064636 21.919001 82.070526 0.64 91.053734 2.547 93.069374 5.023 94.064751 1.017 95.048584 0.964 95.072426 3.94 98.05954 78.439003 98.066788 2.132 98.070869 1.552 98.074257 0.676 98.095909 2.11 105.069359 2.938 106.072861 0.55 108.080246 2.608 110.059174 0.389 110.095879 100.0 110.104805 1.759 110.109535 1.861 110.113464 0.993 173.517731 0.469 173.523514 0.755 220.02655 0.433 304.051147 1.011 339.020294 0.774 341.034943 1.443 356.046265 10.603 368.046295 16.231001 408.077789 0.878 418.062195 2.381 420.077576 0.839 422.093079 0.977 436.072815 7.803 437.104248 1.282 END IONS BEGIN IONS TITLE=CCMSLIB00010133980 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133980 SCANS=4256 56.682358 0.396 82.065079 0.515 98.059906 4.995 98.096283 0.747 110.078522 0.499 110.096275 100.0 110.10347 1.621 110.109993 0.807 110.114082 0.825 173.529953 0.504 211.111618 0.338 267.103943 0.4 356.046509 2.617 368.0466 1.669 436.07312 5.213 465.099426 1.307 465.130798 0.87 510.156677 19.805 END IONS BEGIN IONS TITLE=CCMSLIB00010133981 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133981 SCANS=4257 40.894825 0.203 44.013126 0.272 44.049458 0.257 53.038429 0.3 54.033737 0.722 55.054089 1.819 65.038391 0.366 67.041451 0.576 67.054062 0.564 68.049248 0.8 69.069664 0.272 70.06485 0.804 80.049232 0.677 81.057007 0.274 82.06488 6.06 82.070824 0.235 91.053894 0.791 93.069641 1.895 94.065086 0.302 95.048904 0.287 95.07267 1.027 98.059769 43.73 98.066551 0.6 98.071304 0.659 98.096191 1.569 105.069603 1.749 106.073013 0.518 108.080521 0.892 110.086632 0.341 110.096153 100.0 110.103951 1.298 110.10981 1.26 110.113701 0.853 110.119011 0.35 173.533875 0.214 196.017838 0.214 356.046448 6.087 368.046387 8.483 420.077667 0.268 436.072693 8.219 437.104065 0.318 510.156586 1.524 END IONS BEGIN IONS TITLE=CCMSLIB00010133982 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133982 SCANS=4258 40.894764 0.37 44.01289 1.57 44.049232 1.333 53.038235 1.24 54.03352 2.249 55.01762 0.395 55.053905 9.768 55.057243 0.388 56.04916 0.657 65.038223 1.628 67.041245 3.255 67.053772 2.671 68.049011 2.308 69.069397 0.855 70.064682 4.192 80.04895 2.812 81.033043 0.57 81.056824 1.203 81.069443 0.56 82.064629 21.919001 82.070526 0.64 91.053734 2.547 93.069374 5.023 94.064751 1.017 95.048584 0.964 95.072426 3.94 98.059532 78.439003 98.066788 2.132 98.070869 1.552 98.074257 0.676 98.095909 2.11 105.069359 2.938 106.072861 0.55 108.080246 2.608 110.059174 0.389 110.095871 100.0 110.104805 1.759 110.109535 1.861 110.113464 0.993 173.517731 0.469 220.02655 0.433 304.051147 1.011 339.020294 0.774 341.034943 1.443 356.046265 10.603 368.046295 16.231001 408.077789 0.878 418.062195 2.381 420.077576 0.839 422.093079 0.977 436.072815 7.803 437.104248 1.282 END IONS BEGIN IONS TITLE=CCMSLIB00010133983 PEPMASS=510.157 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=MCE-DRUG NAME=otenabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133983 SCANS=4259 56.682358 0.396 82.065079 0.515 98.059906 4.995 98.096283 0.747 110.078522 0.499 110.096283 100.0 110.10347 1.621 110.109993 0.807 110.114082 0.825 173.529694 0.504 211.111618 0.338 267.103943 0.4 356.046509 2.617 368.0466 1.669 436.07312 5.213 465.099426 1.307 465.130798 0.87 510.156616 19.805 END IONS BEGIN IONS TITLE=CCMSLIB00010133984 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133984 SCANS=4260 40.51799 0.276 51.022991 0.657 57.013569 0.278 63.022968 1.803 65.038612 1.665 75.022942 4.927 77.002205 0.406 77.038582 0.388 83.029167 1.286 87.022942 0.263 89.038589 2.706 91.054245 1.146 93.01355 0.232 95.029198 0.222 95.04924 0.414 96.03701 0.538 98.015175 0.538 99.022949 3.421 100.018204 2.105 101.03862 1.835 107.029182 0.891 108.036972 1.108 109.044846 7.887 113.039742 0.883 114.046371 0.236 115.054268 11.057 116.049515 2.053 119.029182 0.638 119.049187 2.221 120.037003 1.513 121.044846 1.089 122.040085 0.363 123.035355 0.539 125.03862 0.598 126.033882 1.538 128.04953 2.382 129.044769 2.592 130.065063 0.491 133.044861 6.27 134.040115 0.955 134.052704 1.576 135.047943 3.186 135.060547 2.704 136.055695 0.214 137.039642 0.194 140.049515 2.44 141.057434 0.326 142.065231 4.811 143.049179 0.24 143.073181 1.666 144.044525 1.035 145.044952 0.303 146.040146 9.245 146.05275 0.37 146.060135 0.884 147.035416 0.548 147.047958 2.576 148.055756 19.612 149.705688 0.336 149.713547 0.53 149.715927 0.908 149.72348 0.49 150.071426 2.923 152.050644 0.206 154.04007 2.044 156.080917 6.669 158.040039 0.252 160.055832 2.585 160.075851 9.925 161.063675 13.759 162.063553 0.606 162.067459 0.257 162.071518 100.0 162.079514 0.666 162.08197 0.249 163.055496 0.921 163.079575 0.224 164.050797 2.778 167.07309 0.226 173.520996 0.518 173.52449 0.704 178.066559 12.148 206.061646 7.247 220.077591 0.581 305.145508 2.499 349.135132 10.511 END IONS BEGIN IONS TITLE=CCMSLIB00010133985 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133985 SCANS=4261 115.054214 7.817 130.065018 1.566 142.065323 10.717 143.073181 5.314 148.055832 19.584 150.071381 2.299 156.080978 5.448 160.076035 11.108 161.063858 2.767 162.071579 100.0 173.520615 1.653 173.523926 2.247 178.066803 31.108999 206.061935 13.494 220.077591 1.854 305.145508 7.973 349.135132 33.535 END IONS BEGIN IONS TITLE=CCMSLIB00010133986 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133986 SCANS=4262 115.054214 10.247 130.06514 2.053 142.065308 14.049 143.073242 6.966 148.055832 25.672001 150.071274 3.014 156.081116 5.384 160.076035 14.289 161.063858 3.628 162.071655 100.0 173.520615 2.167 178.066803 40.780998 206.062027 6.326 220.077591 2.43 END IONS BEGIN IONS TITLE=CCMSLIB00010133987 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133987 SCANS=4263 156.080566 4.712 162.071228 33.641998 173.523926 6.699 305.145355 23.775999 349.135132 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010133988 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133988 SCANS=4264 130.064896 1.529 142.065369 3.42 143.073044 2.626 148.055786 2.686 150.071503 1.931 156.081009 5.448 160.076035 11.108 162.071564 100.0 178.066788 18.527 206.061905 13.494 305.145874 3.058 END IONS BEGIN IONS TITLE=CCMSLIB00010133989 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133989 SCANS=4265 41.038696 0.127 42.033936 0.499 44.049618 0.371 46.995129 0.169 51.023003 0.173 53.038647 0.305 54.033947 0.067 55.017933 1.126 55.054287 2.525 56.04953 2.77 58.065212 0.599 61.010624 0.719 62.018402 0.16 63.022991 0.073 63.942337 0.295 63.997787 0.495 65.038605 0.751 66.046379 0.081 66.295464 0.224 66.299988 0.179 67.041664 0.121 67.054253 1.032 68.049515 0.218 69.069931 0.124 70.065178 2.367 72.080803 0.229 74.015099 0.123 75.022949 0.292 77.002243 0.206 77.038597 0.388 78.033829 0.256 78.046417 0.135 79.021187 1.117 79.041702 0.068 79.05426 1.406 80.0495 0.989 80.062073 0.233 80.945068 0.876 81.044716 0.085 81.05732 0.121 81.069946 0.304 82.065201 0.721 83.073051 0.557 84.080772 4.311 85.084282 0.142 86.096542 0.294 89.038589 0.087 91.054276 1.779 92.049484 0.409 92.062012 0.059 93.05735 0.815 93.069931 0.363 94.065186 1.104 95.049171 1.146 95.073105 0.372 96.044434 0.101 96.068253 0.059 96.080872 2.518 97.088715 0.305 98.015129 0.149 98.060143 2.598 98.096519 7.155 98.955673 0.2 99.023056 0.228 103.054222 0.269 104.049515 0.409 105.033539 0.106 105.044777 1.93 105.057381 0.192 105.069946 0.345 106.04808 0.097 106.052536 0.065 106.065216 0.909 107.060333 0.062 107.073021 0.745 107.085709 0.173 108.06826 0.112 108.080826 1.988 109.088715 0.838 110.06012 0.285 110.096565 1.685 111.104492 0.249 112.075844 2.788 112.112244 0.203 115.054283 0.21 116.062096 0.178 116.966225 1.047 117.057335 0.213 117.069931 0.085 118.065201 0.908 119.049179 0.063 119.073029 0.295 119.085747 0.14 120.037109 0.972 120.068253 0.15 120.080864 3.877 121.076073 0.233 121.088707 0.617 122.071289 0.067 122.083969 0.364 122.096519 2.733 123.05529 0.101 123.104378 0.374 124.075706 0.106 124.112259 1.543 128.062073 0.139 129.069946 0.086 130.065201 0.333 130.578949 12.731 131.073029 0.207 131.080505 1.486 131.085693 0.164 132.055756 0.732 132.080902 1.087 133.039673 0.105 133.088791 3.154 133.100952 0.212 134.096573 1.509 135.000183 0.15 135.091873 0.744 135.104431 0.856 136.007645 0.689 136.075928 0.291 136.112213 19.719 136.118286 0.183 136.122116 0.207 137.011063 0.061 137.107513 0.082 137.120117 5.625 138.004486 0.163 138.091629 0.431 138.127991 0.702 141.057373 0.085 142.065292 0.106 142.950348 0.579 143.072998 0.193 144.080902 0.183 146.096527 2.06 147.091797 0.194 147.104401 0.587 148.075836 0.887 148.099503 0.158 148.112213 20.117001 148.119186 0.134 149.071304 0.249 149.083755 0.272 149.107468 2.191 149.120148 1.193 149.704315 0.077 149.713058 0.207 149.715607 0.304 149.718262 0.195 149.720963 0.065 149.726135 0.106 150.066376 0.232 150.091568 0.448 150.115387 2.29 150.127914 11.774 150.139084 0.12 151.123047 0.091 151.13588 0.493 152.062271 0.068 152.1073 0.178 153.010864 0.129 154.065308 0.123 155.006012 0.643 156.013641 0.502 157.00322 0.159 158.011063 0.123 158.096603 0.149 159.066818 0.123 160.050797 0.193 160.075974 0.119 160.112305 0.635 161.083801 3.564 161.107574 0.121 161.119919 0.231 162.091629 2.335 162.128021 2.679 163.00618 0.275 163.099625 0.418 163.123306 0.185 163.136353 0.142 164.107452 0.453 164.13089 0.221 164.144058 0.219 173.523209 0.143 173.52478 0.129 174.091888 0.453 174.128174 0.404 175.12323 0.226 175.136322 0.223 176.107437 4.171 176.143829 0.917 176.970047 0.686 176.974182 0.195 177.077347 5.838 177.094254 0.127 177.102463 0.383 177.115524 0.194 177.138962 3.246 178.080536 0.465 178.123276 0.168 178.146759 0.452 178.159332 0.161 179.154678 0.117 186.940186 0.407 186.95575 0.198 187.123245 0.097 188.107376 0.887 188.143723 0.722 189.11528 0.374 190.122986 0.706 190.159393 0.2 190.982758 1.757 191.154785 0.374 191.986069 0.23 192.162567 1.914 192.979813 1.479 202.123047 0.15 203.118362 0.113 204.138702 0.338 204.174973 0.185 204.964874 1.376 205.117111 0.162 205.122467 0.146 205.12468 0.09 205.133896 21.541 205.142639 0.125 205.145264 0.143 205.169418 0.215 206.142136 0.185 206.190796 2.161 207.149933 0.158 218.154587 0.253 219.14975 1.383 219.186234 0.906 220.157455 0.137 220.194122 0.697 229.170578 0.233 230.154495 0.286 233.165543 0.34 235.18074 0.154 247.180923 15.956 247.195633 0.081 248.188873 0.619 260.15097 1.911 261.153015 0.211 265.124359 0.596 265.138153 0.403 265.159302 0.121 265.191406 100.0 265.243073 0.629 265.258545 0.667 265.27774 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010133990 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133990 SCANS=4266 42.033943 0.499 44.049618 0.371 46.995171 0.169 55.017971 1.045 55.054283 2.525 56.049526 2.77 58.065216 0.599 61.010567 0.719 62.018402 0.16 63.997807 0.443 66.295464 0.224 66.299988 0.179 67.054245 0.563 68.049522 0.218 69.069931 0.124 70.065193 2.367 72.080803 0.229 77.002274 0.206 79.021156 1.117 79.054344 0.391 80.049561 0.338 80.945145 0.17 81.069969 0.304 82.065231 0.721 83.073059 0.557 84.080772 4.311 85.084282 0.142 86.096542 0.294 91.054405 0.38 93.069962 0.307 94.065292 0.512 95.049019 0.138 95.073097 0.372 96.080879 2.518 97.088715 0.305 98.060165 2.598 98.096519 7.155 98.955711 0.12 99.023125 0.228 104.049583 0.397 105.044838 0.697 105.070023 0.345 106.065353 0.414 107.073067 0.745 107.085823 0.173 108.080917 1.147 109.088715 0.838 110.060287 0.128 110.096596 1.685 111.104492 0.249 112.075851 2.788 112.112244 0.203 116.966255 1.047 118.065445 0.151 119.085823 0.14 120.037117 0.972 120.080963 3.877 121.088837 0.418 122.096603 2.733 123.104378 0.374 124.112259 1.543 130.578949 12.731 131.080505 1.486 131.085739 0.164 132.055878 0.679 132.080978 0.341 133.088821 3.154 133.100952 0.212 134.096649 1.456 135.000183 0.15 135.092712 0.141 135.104538 0.856 136.007767 0.538 136.075974 0.291 136.112289 14.256 136.122116 0.207 137.120117 5.625 138.004486 0.163 138.091629 0.431 138.127991 0.702 142.950302 0.579 146.096664 0.45 147.104568 0.254 148.075912 0.739 148.112305 13.879 149.072067 0.138 149.083755 0.272 149.107666 0.173 149.120193 1.193 150.066452 0.126 150.091583 0.374 150.11676 0.205 150.127975 9.316 150.139084 0.12 151.13588 0.493 152.1073 0.178 153.010864 0.129 155.006012 0.643 156.013641 0.502 157.00322 0.159 158.011063 0.123 159.066818 0.123 160.050903 0.193 160.112381 0.635 161.083801 3.564 161.119858 0.231 162.09166 2.335 162.128036 2.679 163.00618 0.275 163.099625 0.418 163.123505 0.185 163.136353 0.142 164.107452 0.453 164.13089 0.221 164.144058 0.219 173.522766 0.143 173.52478 0.129 174.091888 0.453 174.128143 0.404 175.136322 0.223 176.107468 4.171 176.143906 0.917 176.970642 0.381 177.077408 5.838 177.094254 0.127 177.115524 0.194 177.139053 3.246 178.080475 0.465 178.123276 0.168 178.146759 0.452 179.154678 0.117 186.940186 0.407 186.95575 0.198 188.107483 0.887 188.143799 0.528 189.11528 0.374 190.122971 0.706 190.159393 0.2 190.982758 1.757 191.154785 0.374 191.986069 0.23 192.162567 1.914 192.979813 1.479 202.123047 0.15 204.13887 0.338 204.175079 0.185 204.96489 1.376 205.117111 0.162 205.134018 15.762 205.169128 0.215 206.142136 0.185 206.190933 2.161 207.149933 0.158 218.154587 0.253 219.14975 1.383 219.186234 0.906 220.157455 0.137 220.194122 0.697 229.170578 0.233 230.154541 0.286 233.165543 0.34 235.18074 0.154 247.181076 12.115 248.188873 0.619 260.15097 1.911 261.153015 0.211 265.124359 0.596 265.138153 0.403 265.159302 0.121 265.191406 100.0 265.243073 0.629 265.258545 0.667 265.27774 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010133991 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133991 SCANS=4267 42.033943 3.167 44.049618 2.357 46.995171 1.07 55.017971 6.629 55.054325 16.02 56.049564 17.576 58.065216 3.802 61.01067 4.56 62.018574 0.959 63.997807 2.809 67.054245 3.57 68.049522 1.385 69.069931 0.784 70.065193 15.015 72.080803 1.454 77.002274 1.309 79.02121 7.089 79.054344 2.48 80.049561 2.146 80.945145 1.076 81.069969 1.929 82.065231 4.574 83.073059 3.531 84.080856 26.648001 85.084419 0.773 86.096542 1.864 91.054405 2.412 93.069962 1.949 94.065292 3.251 95.049019 0.875 95.073097 2.363 96.080879 15.974 97.088715 1.933 98.060165 16.483999 98.096527 45.390999 98.955711 0.759 99.023125 1.447 104.049583 2.521 105.044838 4.425 105.070023 2.188 106.065353 2.629 107.073067 4.724 107.085823 1.096 108.080917 7.276 109.088715 5.314 110.060287 0.812 110.096596 10.688 111.104492 1.582 112.075851 17.686001 112.112244 1.288 116.966293 6.642 118.065445 0.957 119.085823 0.889 120.037155 6.17 120.080963 24.6 121.088837 2.654 122.096603 17.341 123.104378 2.372 124.112259 9.79 131.085739 1.041 132.055878 4.306 132.080978 2.161 133.088821 20.007999 133.100952 1.343 134.096649 9.235 135.000183 0.95 135.092712 0.893 135.104538 5.434 136.007767 3.412 136.075974 1.847 136.112305 90.445 136.122116 1.314 137.120117 35.689999 138.004486 1.032 138.091629 2.732 138.127991 4.452 142.950409 1.7 146.096664 2.855 147.104568 1.614 148.075912 4.691 148.112305 88.055 149.072067 0.878 149.083755 1.723 149.107666 1.1 149.120193 7.567 150.066452 0.799 150.091583 2.37 150.11676 1.301 150.127991 59.102001 150.139084 0.762 151.13588 3.128 152.1073 1.127 153.010864 0.816 155.006149 4.08 156.013641 3.183 157.00322 1.007 158.011063 0.781 159.066818 0.778 160.050903 1.222 160.112381 4.027 161.083801 22.612 161.119858 1.465 162.09166 14.812 162.128036 17.0 163.00618 1.747 163.099625 2.653 163.123505 1.173 163.136353 0.898 164.107452 2.872 164.13089 1.399 164.144058 1.387 173.522766 0.908 173.52478 0.82 174.091888 2.875 174.128143 2.561 175.136322 1.413 176.107468 26.465 176.143906 5.816 176.971893 1.29 177.077515 37.037998 177.115524 1.234 177.139053 20.591 178.080292 2.953 178.123276 1.065 178.146759 2.871 179.154678 0.74 188.107483 5.629 188.143799 3.347 189.11528 2.372 190.122971 4.477 190.159393 1.269 190.983261 0.992 191.154785 2.371 192.162567 12.141 192.980164 1.079 202.123047 0.949 204.13887 2.145 204.175079 1.177 205.117111 1.026 205.134033 100.0 205.169128 1.366 206.142136 1.173 206.190933 13.71 207.149933 1.004 218.154587 1.605 219.14975 8.773 219.186234 5.748 220.157455 0.868 220.194122 4.425 229.170578 1.476 230.154541 1.812 233.165543 2.155 235.18074 0.975 247.181061 76.861 248.189072 3.451 265.159302 0.77 265.191711 19.52 END IONS BEGIN IONS TITLE=CCMSLIB00010133992 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133992 SCANS=4268 55.054344 0.128 56.049561 0.52 61.010586 0.333 62.018387 0.16 66.295464 0.224 66.299988 0.179 79.021194 1.073 84.08075 4.311 85.084167 0.142 130.578949 12.731 131.080505 1.486 136.112274 0.292 137.120163 0.217 142.950333 0.423 148.112305 0.636 150.128143 0.16 155.005951 0.156 176.969955 0.285 177.077332 5.116 178.080658 0.305 186.940186 0.407 186.95575 0.198 190.982697 1.757 191.986069 0.23 192.979752 1.479 204.96489 1.376 205.133728 0.51 247.18103 1.066 248.188705 0.619 260.15097 1.911 261.153015 0.211 265.124359 0.596 265.138153 0.403 265.191406 100.0 265.243073 0.629 265.258545 0.667 265.27774 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010133993 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=MCE-DRUG NAME=Oxymatrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133993 SCANS=4269 55.054031 20.929001 56.04932 26.67 61.010448 31.374001 62.018261 7.478 79.020966 24.403 84.080536 48.962002 98.096199 6.745 116.966156 19.025999 120.036858 6.16 136.112 10.425 142.950211 27.093 148.112167 17.294001 150.127594 9.05 155.005722 12.977 176.107452 7.676 176.97049 17.851 177.077301 100.0 177.094254 5.952 178.080734 5.869 190.983002 5.947 192.979904 6.019 205.133911 18.538 247.181625 18.718 265.191986 28.822001 END IONS BEGIN IONS TITLE=CCMSLIB00010133994 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133994 SCANS=4270 42.034019 3.167 44.049656 2.242 46.995235 0.935 55.018032 6.629 55.054409 16.02 56.049644 17.576 58.06525 3.802 61.010822 4.56 62.018669 0.959 63.997902 2.809 67.054298 3.57 68.049652 1.202 69.069931 0.784 70.065262 15.015 72.080902 1.454 77.002281 0.978 79.02137 6.996 79.054459 2.119 80.049774 1.642 80.945343 1.036 81.070107 1.535 82.065315 4.574 83.073158 3.531 84.080971 26.648001 85.084419 0.773 86.09668 1.746 91.054428 2.412 93.070061 1.842 94.065361 3.106 95.049416 0.875 95.073189 2.067 96.080978 14.762 97.08886 1.747 98.060287 14.961 98.096626 45.390999 98.955711 0.759 99.023354 1.447 104.049713 2.365 105.044968 4.425 105.070053 2.188 106.065468 2.454 107.073196 4.197 107.085968 1.096 108.081055 6.234 109.088806 4.906 110.06044 0.738 110.096718 10.688 111.104713 1.582 112.075974 17.686001 112.112526 1.288 116.966476 6.511 118.065445 0.957 119.085823 0.889 120.037292 6.17 120.081093 24.6 121.088943 2.654 122.096756 17.341 123.104424 2.372 124.112389 9.79 131.085953 0.955 132.055984 3.698 132.081131 2.161 133.088959 20.007999 133.100952 1.321 134.096786 9.163 135.000183 0.95 135.104721 5.434 136.007965 3.412 136.076065 1.847 136.112473 89.239998 137.120255 35.689999 138.091858 2.732 138.128174 4.452 142.95047 1.137 146.096909 2.855 147.104599 1.227 148.07608 4.691 148.112457 86.249001 149.071884 0.878 149.083862 1.678 149.107758 1.1 149.120392 7.187 150.066559 0.781 150.091919 2.37 150.11676 1.301 150.128159 59.102001 151.136017 2.719 152.107239 0.954 155.006302 4.08 156.013824 2.915 157.003342 1.007 158.011063 0.781 160.051117 1.088 160.112625 3.714 161.084 22.612 161.120209 1.374 162.091827 13.822 162.128235 17.0 163.006195 1.595 163.099915 2.338 163.123627 1.173 163.136353 0.898 164.107666 2.872 164.130875 1.295 164.144119 0.803 173.52478 0.82 174.09201 2.563 174.12825 1.922 175.136642 1.413 176.107651 26.465 176.144226 5.362 176.971756 1.216 177.077698 37.037998 177.115738 1.234 177.139267 19.488001 178.08049 2.953 178.123459 1.065 178.14711 2.751 179.154678 0.74 188.107666 5.629 188.143982 3.068 189.11554 1.937 190.123215 4.157 190.159897 0.967 190.983734 0.773 191.155121 2.029 192.162781 12.141 192.980164 1.079 202.123398 0.949 204.139069 1.681 204.175064 0.964 205.117111 1.026 205.134247 100.0 206.142136 1.173 206.191162 13.71 207.149841 1.004 218.155228 1.455 219.150024 8.483 219.186432 5.113 220.157455 0.868 220.194336 4.425 229.170944 1.476 230.154709 1.281 233.165558 2.155 235.180969 0.9 247.18132 76.861 248.189377 3.435 265.191986 19.52 END IONS BEGIN IONS TITLE=CCMSLIB00010133995 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=MCE-DRUG NAME=Oxymatrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 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=3 SPECTRUMID=CCMSLIB00010133995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133995 SCANS=4271 55.054344 0.128 56.049561 0.52 61.010754 0.333 62.018646 0.147 66.295464 0.224 66.299988 0.179 79.021248 1.073 84.080818 4.311 85.084167 0.142 130.579025 12.731 131.080566 1.486 136.112274 0.292 137.120163 0.217 142.950592 0.315 148.112305 0.636 150.128143 0.16 155.005951 0.156 176.969955 0.285 177.077377 5.116 178.080658 0.305 186.940338 0.239 186.95575 0.198 190.982788 1.757 191.986069 0.23 192.979813 1.479 204.964981 1.376 205.133728 0.51 247.180923 1.066 248.188705 0.619 260.15094 1.911 261.153015 0.211 265.124359 0.596 265.138153 0.403 265.191406 100.0 265.243073 0.629 265.258545 0.667 265.27774 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010133996 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133996 SCANS=4272 42.033939 4.022 43.029148 0.379 44.269142 0.238 50.012718 0.281 50.01519 0.521 51.022995 4.474 52.018246 0.382 52.030811 0.178 53.038631 0.623 54.033875 0.447 55.054295 23.732 56.049545 18.417999 57.069927 0.546 64.018211 0.142 65.03775 0.212 66.046478 0.15 67.041672 0.681 67.054283 1.863 68.01313 0.165 68.049522 3.326 69.057304 0.141 76.018188 0.199 77.025993 0.446 77.038574 2.196 78.033836 3.273 78.046402 0.14 79.041634 0.434 79.054237 0.455 80.049484 1.103 81.044724 0.583 82.02874 0.2 82.052582 0.338 82.065155 2.977 83.073006 2.739 84.044395 0.307 84.077805 0.158 84.080833 49.603001 84.083336 0.552 84.086189 0.371 92.036888 0.559 92.049484 0.301 93.044754 1.304 93.057289 0.2 94.052559 1.426 94.065147 2.335 95.024132 0.15 95.049141 1.391 95.060356 0.585 96.044411 0.765 103.041565 0.145 104.03688 0.495 104.0495 8.205 105.033531 2.314 105.044754 20.082001 105.048767 0.144 106.028748 0.27 106.052589 0.993 107.060394 1.185 110.047508 0.932 110.059998 0.149 119.060387 0.292 120.04438 0.307 120.055649 2.289 121.039711 0.21 121.063484 0.893 121.07608 0.576 122.060089 0.573 122.07132 1.455 123.055344 2.931 130.040024 0.286 130.578979 0.58 131.047852 0.308 131.060425 0.96 132.031891 0.209 132.044479 0.931 132.055695 15.191 132.058121 0.221 132.068192 0.149 133.039688 1.727 134.071335 0.317 135.055344 0.799 142.040024 0.467 147.066605 0.312 148.063232 0.484 148.074432 2.533 149.058472 1.935 149.07106 3.67 149.082275 0.901 149.708145 0.205 149.715454 0.997 149.717911 0.254 149.722672 0.274 149.724731 0.253 150.055038 0.51 150.066315 3.243 151.050293 0.273 155.005951 0.674 159.06665 2.6 160.050659 3.711 173.517212 0.328 173.521027 0.199 173.523819 0.523 173.526291 0.349 173.532639 0.266 175.061661 0.28 176.06955 13.461 176.074188 0.15 177.041489 0.383 177.065582 0.244 177.068161 0.637 177.070343 0.264 177.07373 1.719 177.077332 100.0 177.086365 0.737 177.089127 0.231 177.091415 0.149 178.061356 0.428 178.08078 0.143 178.08548 0.34 190.982925 0.899 258.13504 0.176 259.119781 0.416 259.12677 0.207 259.143158 32.043999 259.158997 0.21 260.087585 0.327 260.130341 0.247 260.134552 0.665 260.137817 0.411 260.150909 96.304001 260.163666 0.439 260.167084 0.566 260.171967 0.157 367.053162 1.974 450.126923 10.04 END IONS BEGIN IONS TITLE=CCMSLIB00010133997 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133997 SCANS=4273 42.033962 0.79 50.012718 0.416 50.015217 0.351 55.054321 11.29 56.04953 15.722 67.054321 1.887 68.049522 4.75 82.06514 3.691 83.07296 3.89 84.080765 40.931 84.086189 0.549 94.065224 0.492 104.049538 1.543 105.044838 1.25 123.055458 0.478 130.578979 0.858 132.055893 2.89 149.070999 1.37 150.066559 1.344 155.005966 0.996 159.066864 0.636 160.050751 1.715 173.517212 0.484 173.532639 0.394 176.069717 11.101 177.041489 0.567 177.077408 100.0 178.085846 0.503 190.983047 1.33 259.119781 0.616 259.143494 41.034 260.087585 0.484 260.151276 70.831001 367.053162 2.92 450.126923 14.848 END IONS BEGIN IONS TITLE=CCMSLIB00010133998 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133998 SCANS=4274 42.033962 0.79 55.05434 11.29 56.049572 15.722 67.054321 1.887 68.049522 4.75 82.065193 3.691 83.073006 3.89 84.080849 40.931 94.065224 0.492 104.049538 1.543 105.044838 1.25 123.055458 0.478 132.055893 2.89 149.070999 1.37 150.066559 1.344 155.005966 0.996 159.066864 0.636 160.050751 1.715 176.069702 11.101 177.041489 0.567 177.077408 100.0 190.983154 1.33 259.143036 0.554 260.151123 14.983 END IONS BEGIN IONS TITLE=CCMSLIB00010133999 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010133999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010133999 SCANS=4275 55.054161 2.065 56.049381 5.204 82.064926 1.313 83.072838 2.076 84.080673 41.078999 84.086189 0.775 130.578857 0.751 173.517578 0.684 176.069748 5.064 177.077454 19.586 178.085846 0.71 190.982895 1.423 259.119781 0.869 259.143616 57.932999 260.087585 0.683 260.151398 100.0 367.053802 4.122 450.127441 3.066 END IONS BEGIN IONS TITLE=CCMSLIB00010134000 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134000 SCANS=4276 50.012718 1.528 50.015217 1.287 56.049397 2.696 84.080696 34.412998 130.579056 3.15 173.516739 1.33 173.532639 1.445 176.070099 1.53 177.077377 4.702 259.143341 99.755997 260.151093 100.0 367.052307 8.364 450.126862 54.488998 END IONS BEGIN IONS TITLE=CCMSLIB00010134001 PEPMASS=743.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Troxerutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 INCHIAUX=IYVFNTXFRYQLRP-VVSTWUKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134001 SCANS=4277 43.017986 3.441 45.033581 24.502001 48.347755 1.62 57.033417 9.022 68.997139 4.65 69.033249 4.019 71.048935 34.508999 83.049103 3.366 85.028107 33.748001 92.025711 4.162 93.033569 5.022 97.02832 4.218 109.028534 2.154 111.007736 6.775 121.028442 11.376 123.044151 2.324 126.031242 2.144 127.039055 2.342 129.054153 19.424999 131.04924 1.599 133.028427 1.57 135.044067 2.17 137.023438 23.315001 147.044113 3.498 147.064636 3.791 149.023392 2.88 149.713669 5.368 149.71611 13.5 153.018234 51.506001 161.060013 3.211 163.039108 9.914 165.018433 15.561 166.026321 2.516 171.044296 1.945 173.059891 5.533 173.522369 9.218 173.525085 8.892 173.531555 6.071 175.038834 1.707 179.03392 1.869 181.049774 2.396 183.029114 5.618 183.044159 3.242 187.039093 5.224 189.054657 4.743 197.044479 6.788 201.054749 14.756 203.034027 1.802 205.050018 1.596 211.039124 1.697 213.055023 2.311 217.049759 14.975 218.057693 1.997 219.065384 2.607 228.04213 6.324 229.049835 37.154999 231.0289 2.002 232.036743 1.55 239.034332 1.64 245.044785 17.190001 246.052444 6.458 247.060318 3.863 257.044647 19.958 269.044678 2.248 271.060272 1.934 273.03949 11.572 274.047668 12.916 285.039978 14.911 286.047546 2.141 287.055817 9.644 301.034424 8.812 301.070892 5.355 302.042755 14.824 303.050629 33.181999 315.050049 6.253 317.065735 2.172 318.073547 1.836 328.057343 1.846 329.065826 13.829 331.081055 4.327 345.060425 8.176 346.068817 11.848 347.076324 20.493999 357.060486 2.106 359.07608 4.688 373.091888 4.652 390.095062 1.656 391.102997 17.766001 435.128571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134002 PEPMASS=743.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Troxerutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 INCHIAUX=IYVFNTXFRYQLRP-VVSTWUKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134002 SCANS=4278 57.033379 9.022 69.033249 4.019 71.048874 34.508999 83.049103 3.366 85.028076 33.748001 97.02832 4.218 129.054153 19.424999 137.023697 4.771 147.064636 3.791 153.018036 10.585 165.018494 4.951 173.522995 9.218 173.531555 6.071 229.050232 10.214 245.045349 5.169 257.044983 9.348 273.039368 4.698 274.047913 6.203 285.040314 12.958 287.056305 9.644 301.034515 5.863 301.071106 3.33 302.043579 8.677 303.0513 28.402 329.066223 9.521 346.069641 8.429 347.076813 13.19 391.105042 5.508 435.128662 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134003 PEPMASS=743.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Troxerutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 INCHIAUX=IYVFNTXFRYQLRP-VVSTWUKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134003 SCANS=4279 57.033379 26.145 69.033249 11.645 71.048981 100.0 83.049103 9.755 85.028221 97.795998 97.02832 12.224 137.023697 13.826 153.018036 30.674 165.018494 14.348 173.531555 17.591 229.050232 29.597 245.045349 14.977 257.044983 27.087 273.039368 13.613 274.047913 17.975 285.040314 37.549999 287.056305 27.947001 301.034515 16.989 301.071106 9.65 302.043579 25.145 303.0513 82.304001 329.066223 27.589001 346.069641 24.424 347.076813 38.223 391.105042 15.961 END IONS BEGIN IONS TITLE=CCMSLIB00010134004 PEPMASS=743.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Troxerutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 INCHIAUX=IYVFNTXFRYQLRP-VVSTWUKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134004 SCANS=4280 71.048775 7.541 85.027969 18.827 129.054245 14.77 147.064636 3.791 173.522446 9.218 435.128693 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134005 PEPMASS=743.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Troxerutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 INCHIAUX=IYVFNTXFRYQLRP-VVSTWUKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134005 SCANS=4281 71.048668 16.436001 85.027977 36.743 129.054092 22.365 173.523544 10.479 435.128632 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134006 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134006 SCANS=4282 43.028992 26.507 43.031681 0.786 44.0368 4.29 45.044621 1.67 51.022961 0.394 58.039799 7.762 61.007294 0.203 62.015095 0.651 63.0229 0.565 64.005112 0.27 64.018181 0.191 67.029037 0.324 68.024101 0.851 71.976105 0.946 72.983917 4.222 74.015068 1.206 75.022903 1.141 76.018272 0.147 77.038559 0.911 82.944939 0.431 86.015053 0.218 86.963181 1.914 87.022896 2.181 88.018059 0.183 88.030701 0.655 89.038528 5.493 90.033791 0.503 95.049133 0.779 95.976082 0.225 96.983925 2.127 98.015053 0.176 98.999535 1.428 100.018127 0.82 102.033829 0.633 103.041634 0.306 104.049454 1.592 105.044815 0.145 106.028763 0.169 106.944954 2.613 108.983932 6.423 109.991722 0.204 112.007362 0.262 114.033783 0.473 115.028946 0.359 117.044693 0.383 118.028793 0.18 120.044357 0.418 120.983994 0.304 121.99176 1.661 122.997055 0.147 122.99955 4.409 123.994789 1.678 124.007401 1.653 124.018135 0.258 125.002632 0.567 126.994476 0.508 128.002274 0.607 129.010147 0.374 129.044724 0.372 130.040009 0.535 130.944962 0.411 131.060394 4.835 132.960617 1.727 132.983917 0.183 138.010513 3.624 139.005814 0.291 139.018326 0.706 144.960648 0.761 146.976624 0.264 147.994858 0.876 149.00264 0.207 149.712158 0.186 149.715088 0.575 149.718536 0.345 150.010437 0.36 151.005814 0.348 151.018311 3.272 152.013535 2.594 154.005463 0.148 155.000717 0.191 156.960648 18.247999 157.063492 0.424 158.071365 0.252 158.961288 0.278 158.976303 15.564 159.971527 1.876 159.995041 0.237 162.971237 1.287 164.001175 0.458 165.021545 6.752 166.005432 0.178 166.029343 14.094 166.04541 0.288 168.021378 0.224 170.963898 0.907 171.971619 4.545 172.966888 5.326 173.515305 0.3 173.517517 0.267 173.522125 0.206 173.52449 0.319 173.533081 0.415 173.98735 1.155 176.013885 0.266 178.016922 0.932 179.024734 0.434 183.971695 2.972 184.967056 0.292 184.980209 0.308 185.987396 0.607 186.077515 0.373 186.982513 7.749 194.963821 2.25 196.966446 0.419 210.959335 0.248 210.982635 15.88 211.977905 3.1 220.038895 0.882 229.004501 0.645 256.015289 100.0 256.078003 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010134007 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134007 SCANS=4283 43.028992 26.507 43.031681 0.786 44.0368 4.29 45.044621 1.67 58.039799 7.762 64.005112 0.27 68.024101 0.851 108.984085 0.301 122.999413 2.037 123.994698 0.346 128.002213 0.247 131.060257 0.838 132.960541 0.434 138.010422 0.823 144.96077 0.271 146.976624 0.264 150.010437 0.36 151.005829 0.348 151.018311 3.272 152.013474 2.446 156.960587 5.125 158.961288 0.278 158.976257 6.49 159.971527 1.706 162.97139 0.764 164.001404 0.458 165.021469 2.818 166.029282 5.05 166.04541 0.288 168.021378 0.224 170.963913 0.903 171.971603 4.545 172.966919 3.23 173.515305 0.3 173.517517 0.267 173.533081 0.415 173.98735 1.155 176.014069 0.266 178.016922 0.932 179.024734 0.434 183.971771 2.972 184.980209 0.308 185.987457 0.607 186.982559 4.666 196.966446 0.419 210.959335 0.248 210.982819 6.786 211.978058 1.601 220.038895 0.882 229.004501 0.645 256.015289 100.0 256.078003 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010134008 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134008 SCANS=4284 43.028999 100.0 43.031681 2.964 44.036816 16.183001 45.044643 6.301 58.039806 29.282 68.024101 3.21 108.984085 1.136 122.999413 7.686 123.994698 1.305 128.002213 0.933 131.060257 3.161 132.960541 1.635 138.010422 3.105 144.96077 1.022 146.976624 0.997 150.010437 1.359 151.005829 1.313 151.018311 12.346 152.013474 9.227 156.960617 19.333 158.961288 1.05 158.976288 24.483999 159.971527 6.435 162.97139 2.884 164.001404 1.728 165.021515 10.63 166.029358 19.052999 166.04541 1.086 168.021378 0.846 170.963913 3.406 171.971634 17.145 172.966919 12.186 173.515305 1.133 173.533081 1.567 173.987335 4.358 176.014069 1.003 178.016922 3.518 179.024734 1.639 183.971817 11.211 184.980209 1.162 185.987488 2.29 186.98262 17.603001 196.966446 1.58 210.959335 0.935 210.982864 25.6 211.978241 6.041 220.039291 3.328 229.004501 2.434 256.015717 13.387 END IONS BEGIN IONS TITLE=CCMSLIB00010134009 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134009 SCANS=4285 64.005112 0.27 173.517517 0.267 256.015289 100.0 256.078003 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010134010 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134010 SCANS=4286 43.028904 37.808998 44.036701 8.621 45.044537 5.856 58.039703 12.984 151.01828 6.802 156.960083 6.203 158.976028 11.352 165.02124 7.386 166.0289 14.472 171.971405 12.351 173.98735 4.695 183.971603 9.429 185.987411 8.694 186.982315 15.064 210.982651 25.966999 211.977188 5.154 220.038315 9.301 256.015198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134011 PEPMASS=256.015 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=MCE-DRUG NAME=lamotrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1 INCHI=InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) INCHIAUX=PYZRQGJRPPTADH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134011 SCANS=4287 43.028999 100.0 43.031158 3.121 43.032242 2.623 44.036812 14.471 45.044659 5.758 58.039803 30.830999 68.02417 2.868 122.999352 8.093 123.994942 1.278 128.002213 0.982 131.060181 3.328 138.010437 3.269 144.96077 1.076 146.976624 1.05 150.010025 1.426 151.005737 1.112 151.018265 12.998 152.013443 9.715 156.960587 20.355 158.961288 1.106 158.976273 25.778999 159.971359 6.775 162.971359 2.145 164.001251 1.41 165.021469 11.192 166.029297 18.964001 168.021378 0.891 170.963669 3.333 171.971649 18.052 172.966873 11.785 173.987305 4.588 176.014069 1.056 178.016891 3.704 179.024551 1.543 183.971817 11.804 184.97998 1.217 185.987396 2.411 186.982666 18.393999 196.966446 1.664 210.959335 0.985 210.982864 26.952999 211.978546 6.361 220.039352 2.997 229.00473 2.563 256.015564 14.094 END IONS BEGIN IONS TITLE=CCMSLIB00010134013 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134013 SCANS=4289 42.033897 8.276 44.049557 2.645 56.04937 10.019 58.064922 33.853001 70.06498 19.198 83.060394 2.891 84.068192 1.852 90.046249 6.715 91.0541 4.472 98.083656 8.289 99.091492 23.131001 100.099258 4.249 105.044472 9.831 118.041122 21.746 119.048935 49.619999 119.059311 4.886 124.021317 6.203 131.04866 6.505 135.013428 7.67 136.021515 26.969 149.016876 6.053 149.713776 8.884 149.717331 11.176 151.032364 18.809999 173.515823 5.496 173.522186 6.02 173.526154 5.448 173.528168 6.893 173.533173 4.362 176.027954 28.688999 194.096542 6.297 195.104401 9.827 209.107605 5.262 222.092041 10.058 223.09964 44.056 224.107559 73.154999 247.087372 6.225 249.103302 4.774 261.103058 11.389 263.106445 6.838 281.086578 4.393 371.132233 4.232 399.127838 100.0 499.228668 34.146999 END IONS BEGIN IONS TITLE=CCMSLIB00010134014 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134014 SCANS=4290 56.049244 12.099 58.064922 40.882 70.06488 23.184 90.046249 8.11 91.0541 5.401 98.083488 10.01 99.091331 27.934 100.099258 5.131 105.044472 11.872 118.041122 26.261 119.048935 59.923 119.059311 5.9 124.021317 7.491 131.04866 7.855 135.013428 9.263 136.021515 32.568001 149.016876 7.31 151.032364 22.715 173.515823 6.637 173.528168 8.324 173.533173 5.267 176.027954 34.645 194.096542 7.604 195.104401 11.867 209.107605 6.355 222.092041 12.147 223.09964 53.203999 224.107559 88.344002 247.087372 7.518 249.103302 5.765 261.103058 13.754 263.106445 8.258 281.086578 5.305 371.132233 5.111 399.12851 100.0 499.228668 41.237 END IONS BEGIN IONS TITLE=CCMSLIB00010134015 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134015 SCANS=4291 56.049244 13.695 58.064922 46.276001 70.06488 26.243 90.046249 9.18 91.0541 6.113 98.083603 8.722 99.091469 30.419001 105.044472 13.438 118.041122 29.726 119.048935 67.829002 119.059311 6.679 124.021317 8.48 131.04866 8.892 135.013428 10.485 136.021515 36.865002 149.016876 8.274 151.032364 25.712 173.516342 7.513 176.027954 39.216 194.096542 8.607 195.104401 13.433 209.107605 7.193 222.092041 13.749 223.09964 60.223 224.107559 100.0 247.087372 8.51 249.103302 6.526 261.103058 15.569 263.106445 9.347 281.086578 6.005 371.132233 5.785 399.130646 11.483 END IONS BEGIN IONS TITLE=CCMSLIB00010134016 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134016 SCANS=4292 98.083397 10.01 99.091194 27.934 100.099258 5.131 173.515198 5.465 173.533173 5.267 399.12796 100.0 499.226685 12.167 END IONS BEGIN IONS TITLE=CCMSLIB00010134017 PEPMASS=499.227 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=MCE-DRUG NAME=Masitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) INCHIAUX=WJEOLQLKVOPQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134017 SCANS=4293 173.528168 20.186001 399.129333 92.452003 499.229248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134018 PEPMASS=732.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DANOPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O INCHI=InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1 INCHIAUX=ZVTDLPBHTSMEJZ-JSZLBQEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134018 SCANS=4294 68.04924 100.0 149.715256 16.712 162.127792 20.438999 173.518112 24.063 173.521957 20.940001 173.529861 22.148001 173.536652 10.742 END IONS BEGIN IONS TITLE=CCMSLIB00010134019 PEPMASS=732.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DANOPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O INCHI=InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1 INCHIAUX=ZVTDLPBHTSMEJZ-JSZLBQEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134019 SCANS=4295 68.04924 100.0 162.127792 20.438999 173.521957 20.940001 END IONS BEGIN IONS TITLE=CCMSLIB00010134020 PEPMASS=732.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DANOPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O INCHI=InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1 INCHIAUX=ZVTDLPBHTSMEJZ-JSZLBQEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134020 SCANS=4296 149.715256 69.450996 173.518112 100.0 173.536652 44.643002 END IONS BEGIN IONS TITLE=CCMSLIB00010134021 PEPMASS=190.056 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=MCE-DRUG NAME=thiotepa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=P(N1CC1)(N1CC1)N1CC1 INCHI=InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 INCHIAUX=FOCVUCIESVLUNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134021 SCANS=4297 41.02607 0.659 42.033859 16.895 43.041714 4.266 44.04953 72.754997 44.979305 2.405 45.98415 5.153 45.987171 2.636 46.968143 0.378 46.994961 9.824 47.004589 0.504 51.940037 0.247 56.049438 12.693 57.987202 0.635 58.99197 3.091 58.994991 4.527 59.999714 24.487 61.010624 28.372999 62.01403 0.506 62.018379 14.204 62.945229 77.202003 62.948784 0.847 62.951 0.768 62.989742 1.993 63.99762 5.85 64.014053 0.609 64.96093 0.453 66.938332 1.079 67.934898 0.437 68.049477 0.542 68.94268 0.513 69.044632 2.592 71.99968 6.14 73.007523 3.81 74.00589 0.352 74.015305 7.676 74.945305 0.644 75.013741 0.449 76.960846 3.592 77.956184 0.552 77.968704 0.303 78.013222 0.948 78.940216 0.308 78.976631 0.384 79.021011 20.627001 82.933228 4.127 83.06041 0.357 83.929749 0.342 83.941071 1.303 84.937607 0.314 84.948929 0.23 85.010605 0.508 86.015388 1.225 87.010582 1.354 93.98745 0.334 94.971436 0.41 95.966682 1.435 101.026268 8.896 101.951645 0.466 102.037125 0.489 102.976547 0.393 103.971786 31.393 104.979645 2.277 105.987434 6.992 113.026299 0.55 114.034073 0.243 115.042007 0.527 118.954391 0.514 120.003113 0.325 121.982384 4.35 129.986603 0.49 135.998062 0.433 139.993027 0.753 147.013962 100.0 147.024658 1.071 147.040817 0.669 148.947235 0.622 149.713104 1.728 149.716171 0.849 150.982224 0.838 159.987656 0.925 160.947357 0.284 161.943665 1.179 162.951706 1.115 163.958878 0.515 165.024673 16.627001 173.523773 0.392 177.960022 0.494 178.957932 22.719999 179.954514 9.746 179.961594 0.34 180.952698 0.792 190.056488 8.916 193.952606 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010134022 PEPMASS=190.056 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=MCE-DRUG NAME=thiotepa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=P(N1CC1)(N1CC1)N1CC1 INCHI=InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 INCHIAUX=FOCVUCIESVLUNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134022 SCANS=4298 42.03376 10.468 44.049385 4.819 44.97924 2.405 45.984051 1.915 45.987087 2.636 46.994896 9.824 56.049335 8.431 58.994873 3.107 59.999619 14.656 61.010483 14.024 62.01828 14.204 62.945114 41.773998 62.948784 0.847 62.951 0.768 62.989704 1.993 63.997574 5.85 64.014053 0.609 69.04451 1.44 71.99955 3.289 73.007385 1.446 74.015175 5.441 76.960732 2.931 78.013222 0.948 79.020981 20.627001 87.010468 0.634 95.966537 0.725 101.026115 1.724 103.971611 11.165 105.987343 2.574 129.986603 0.49 147.013947 100.0 147.024658 1.071 147.040817 0.669 149.712372 1.728 150.982224 0.838 159.987656 0.925 161.943558 1.072 162.951706 1.115 163.958878 0.515 165.024658 16.627001 177.959915 0.494 178.957977 9.432 179.954514 7.961 180.952698 0.792 190.056488 8.916 193.952606 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010134023 PEPMASS=190.056 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=MCE-DRUG NAME=thiotepa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=P(N1CC1)(N1CC1)N1CC1 INCHI=InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 INCHIAUX=FOCVUCIESVLUNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134023 SCANS=4299 42.033764 25.059 44.049381 4.098 44.97924 5.756 45.984051 4.584 45.987095 6.309 46.994907 23.517 56.049347 20.183001 58.994873 7.437 59.999622 35.083 61.01049 33.571999 62.018318 29.08 62.945114 100.0 62.948784 2.028 62.951 1.839 62.989704 4.77 63.997574 14.004 69.044518 3.447 71.99955 7.873 73.007385 3.462 74.01519 13.024 76.960732 7.017 78.013222 2.269 79.021034 20.820999 87.010498 1.473 101.026108 4.127 103.971619 26.728001 105.987358 4.815 END IONS BEGIN IONS TITLE=CCMSLIB00010134024 PEPMASS=190.056 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=MCE-DRUG NAME=thiotepa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=P(N1CC1)(N1CC1)N1CC1 INCHI=InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 INCHIAUX=FOCVUCIESVLUNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134024 SCANS=4300 42.033726 1.069 44.049335 3.641 45.98703 1.004 46.994835 2.03 56.049282 1.704 59.999569 1.531 61.010426 3.183 62.018219 14.204 62.945091 3.726 64.014076 0.609 79.02092 20.627001 95.966568 0.602 101.026077 0.637 103.97155 3.464 105.987289 1.659 147.013901 100.0 147.024796 0.978 147.040817 0.669 150.982224 0.838 159.987518 0.925 161.943558 1.072 162.951828 1.009 163.958878 0.515 165.024628 15.703 178.957962 8.751 179.954529 7.961 180.952347 0.603 190.056442 8.916 193.952606 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010134025 PEPMASS=190.056 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=MCE-DRUG NAME=thiotepa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=P(N1CC1)(N1CC1)N1CC1 INCHI=InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 INCHIAUX=FOCVUCIESVLUNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134025 SCANS=4301 42.033764 2.481 44.049423 5.836 45.987122 1.283 46.994907 3.165 56.049339 3.147 59.99963 4.09 61.01049 7.648 62.018314 15.615 62.945129 9.765 64.014023 0.575 69.044502 0.955 74.01503 0.726 79.021019 24.531 87.010445 0.768 95.966507 0.879 101.026154 1.587 103.971634 8.948 105.987358 3.117 129.986603 0.594 147.013992 100.0 147.024536 1.297 149.712372 2.092 159.9879 0.611 162.951599 1.35 165.024689 20.138 177.959915 0.598 178.957993 11.424 179.954498 9.244 180.952957 0.96 190.056625 2.986 END IONS BEGIN IONS TITLE=CCMSLIB00010134026 PEPMASS=250.064 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=MCE-DRUG NAME=sulfapyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010134026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134026 SCANS=4302 42.033817 6.373 44.049477 7.475 51.02298 0.575 53.038639 0.313 55.017849 3.219 56.049408 2.492 57.057236 2.566 62.01833 0.665 63.022953 0.279 65.038567 6.939 67.041527 0.465 68.049438 0.405 70.065018 6.503 72.075531 0.344 72.080704 100.0 72.08493 1.638 72.08786 0.94 72.090141 0.945 78.033844 0.273 79.04174 0.151 80.049423 1.122 92.049423 7.933 93.044777 0.371 93.057129 0.57 94.052444 0.605 95.060333 3.25 96.04438 0.965 107.060211 1.027 108.044357 6.108 110.06002 1.197 115.053925 0.304 119.060585 0.304 124.075653 0.408 134.071136 0.648 134.082916 0.317 135.055267 1.645 140.049545 0.644 145.075714 0.326 147.055222 0.489 149.697433 0.158 149.70491 0.482 149.712692 0.64 149.715927 0.504 149.719147 0.654 149.72316 0.189 149.727844 0.326 149.748856 0.144 155.060471 0.293 156.011414 8.408 156.068222 0.261 156.080902 1.494 157.006653 0.666 157.076035 0.472 162.079056 0.541 163.074203 0.244 166.052765 0.848 167.060547 2.089 168.068359 0.937 171.915771 0.783 173.071243 0.803 173.522903 0.626 173.525497 0.271 173.527786 0.706 176.581741 0.187 177.085693 0.284 178.097672 0.256 181.076202 0.448 182.071365 0.206 183.079315 0.819 183.09198 1.681 184.087173 4.947 185.072144 0.506 185.076813 0.365 188.06958 0.265 189.926056 1.397 192.594589 0.454 193.063873 0.378 193.092422 3.203 193.097839 0.18 200.100052 0.509 200.604416 0.349 205.097504 1.969 208.087494 1.553 214.097702 0.788 225.114105 3.573 226.097702 0.421 228.113495 1.826 229.076492 0.152 230.07135 0.145 249.931213 0.319 250.064758 12.075 250.642242 3.601 END IONS BEGIN IONS TITLE=CCMSLIB00010134027 PEPMASS=250.064 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=MCE-DRUG NAME=sulfapyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010134027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134027 SCANS=4303 42.033817 6.373 44.049477 7.475 55.017838 3.219 56.049408 2.492 57.057236 2.566 62.01833 0.665 65.038437 2.876 67.041527 0.465 68.049438 0.405 70.065018 6.503 72.075531 0.344 72.080704 100.0 72.08493 1.638 72.08786 0.94 72.090141 0.945 80.049316 1.122 92.049339 7.566 93.044785 0.371 93.057129 0.57 94.052444 0.605 95.060303 3.25 96.044365 0.435 107.060211 1.027 108.044312 6.108 110.059998 1.197 115.053925 0.304 119.060585 0.304 124.075653 0.408 134.071136 0.648 134.082916 0.317 135.055267 1.645 145.075714 0.326 147.055222 0.489 156.011429 8.408 156.080902 1.494 157.006653 0.666 157.075989 0.472 162.079056 0.541 167.06044 0.794 171.915771 0.783 173.071243 0.803 173.528198 0.706 181.076202 0.448 183.09201 1.681 184.087219 3.446 185.072235 0.506 189.926056 1.397 192.594376 0.454 193.063873 0.378 193.092545 1.746 200.099945 0.509 200.604416 0.349 205.097504 1.969 208.087494 1.553 214.097687 0.788 225.114105 3.573 226.097702 0.421 228.113495 1.826 249.931213 0.319 250.064758 12.075 250.642242 3.601 END IONS BEGIN IONS TITLE=CCMSLIB00010134028 PEPMASS=250.064 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=MCE-DRUG NAME=sulfapyridine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010134028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134028 SCANS=4304 42.033791 14.845 44.049438 17.410999 55.017754 6.98 56.049377 5.806 57.057194 5.976 62.01833 1.548 65.038437 6.698 67.041527 1.083 68.049438 0.942 70.064957 15.147 72.080597 100.0 72.085274 1.641 72.087822 1.766 80.049316 2.613 92.049332 17.622999 93.044785 0.864 93.057129 1.327 94.052444 1.408 95.060234 7.57 96.044365 1.013 107.060211 2.391 108.044273 14.227 110.059998 2.789 115.053925 0.707 119.060585 0.708 124.075653 0.951 134.071136 1.51 134.082916 0.738 135.055267 3.831 145.075714 0.76 147.055222 1.14 156.080902 3.48 157.075989 1.1 162.079056 1.26 167.06044 1.849 173.071243 1.871 173.528198 1.645 181.076202 1.043 183.09201 3.917 184.087402 2.399 185.072235 1.178 193.063873 0.879 208.087494 3.617 225.114136 8.323 226.097702 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010134029 PEPMASS=250.064 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=MCE-DRUG NAME=sulfapyridine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010134029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134029 SCANS=4305 42.033989 0.473 44.049553 1.412 55.017883 2.619 57.057343 0.325 70.065094 1.727 72.080727 100.0 72.084824 1.638 72.08783 0.94 72.090179 0.945 92.049408 0.331 95.060417 0.911 108.04451 0.447 156.011459 6.12 157.0065 0.395 171.915634 0.783 184.087219 2.067 189.926041 0.823 192.594437 0.416 193.092392 1.575 200.099991 0.509 205.097702 0.863 214.097687 0.788 228.113434 1.826 249.931213 0.319 250.064819 12.075 250.642242 3.601 END IONS BEGIN IONS TITLE=CCMSLIB00010134030 PEPMASS=250.064 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=MCE-DRUG NAME=sulfapyridine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010134030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134030 SCANS=4306 42.033997 0.581 44.049568 1.934 55.017876 3.536 56.049603 0.421 57.057415 0.443 70.065117 2.55 72.075531 0.378 72.080719 100.0 72.084885 1.738 72.087929 1.022 72.090103 0.936 92.049377 0.785 95.060364 2.143 108.044434 1.319 156.011398 9.237 157.006744 0.732 171.91597 0.554 184.087158 3.786 189.926071 1.535 192.594315 0.499 193.092682 1.918 200.099899 0.555 200.604416 0.383 205.097427 2.163 214.097702 0.798 225.113998 0.971 228.113663 0.633 250.064651 7.682 END IONS BEGIN IONS TITLE=CCMSLIB00010134031 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134031 SCANS=4307 41.038578 3.211 41.267586 0.168 43.054169 4.153 45.807884 0.423 45.810474 0.611 48.769642 0.146 50.01519 0.461 51.022991 3.096 53.038696 0.304 55.017933 0.557 55.532104 0.167 55.777782 0.198 60.080654 0.782 62.015137 0.454 63.022961 3.107 65.038605 30.357 65.040619 0.374 70.065002 0.329 71.048897 0.966 72.080582 2.995 74.01516 0.331 75.023003 0.259 76.0308 0.262 77.038651 1.289 78.046448 1.281 79.05426 0.463 81.069847 0.35 86.096329 0.388 87.022972 0.816 89.038628 0.785 91.05088 0.233 91.054245 66.611 91.057167 0.757 95.04921 1.913 98.01519 0.527 99.022957 0.28 100.030716 0.176 102.046463 2.471 102.127838 0.349 103.054253 0.55 104.049553 0.182 104.062164 0.312 105.033508 5.14 105.044884 0.393 105.069893 1.293 106.06514 0.24 107.049019 1.424 110.015198 0.209 111.022987 0.505 113.038635 0.685 115.054306 7.928 116.06218 0.599 117.05735 0.221 117.069893 2.858 118.065208 0.361 119.049118 1.816 122.015167 0.292 123.022919 0.209 125.038673 0.589 126.046471 4.085 127.054367 0.471 128.049561 0.253 128.062134 3.242 129.069901 1.354 130.065201 4.72 131.049316 0.407 131.073029 0.353 132.057068 0.195 133.064743 2.483 135.022995 0.226 137.038712 0.542 137.059692 1.773 139.054337 2.922 140.0495 0.443 141.069992 2.5 142.065292 0.247 142.077713 0.192 143.073074 3.02 144.080872 10.997 145.06485 5.324 145.088684 2.667 146.060135 0.167 149.038651 0.47 149.706604 0.296 149.709488 0.155 149.71225 0.381 149.715561 0.75 149.718231 0.569 149.721542 0.42 149.72374 0.316 149.728333 0.29 150.046494 5.714 151.054352 4.151 152.055161 0.332 152.059372 0.959 152.062149 52.845001 152.069321 0.387 153.070007 1.41 154.077682 0.381 155.060455 0.496 155.085602 1.631 161.038696 1.479 162.046509 2.183 163.054352 5.98 163.075439 1.111 164.049606 0.399 164.06221 8.817 165.061844 0.338 165.065887 0.168 165.070038 60.798 165.078201 0.516 166.065308 0.583 166.077881 9.292 167.073151 0.834 167.07724 0.374 167.085663 68.717003 167.093887 0.512 168.05722 0.516 169.065002 3.155 173.521561 0.384 173.522888 0.572 173.525375 0.607 173.529495 0.465 174.046646 1.913 175.054459 1.17 176.062271 19.146 177.070084 5.985 178.077942 2.259 179.060638 0.49 179.085754 0.912 180.080963 0.214 180.093597 0.901 181.064972 1.572 181.101395 0.86 182.072815 0.673 183.080688 1.485 187.054398 0.404 188.062302 0.279 189.057343 0.177 189.070145 1.23 190.065353 0.669 190.077881 1.284 191.07312 3.215 191.085892 0.192 192.080948 5.246 193.065018 0.297 193.076218 0.19 193.088821 16.329 193.094131 0.174 193.101471 0.176 194.072861 3.582 194.096603 0.628 195.070145 0.529 195.072189 0.334 195.080627 70.496002 195.085953 0.212 195.088974 0.469 195.091217 0.451 195.094223 0.206 195.100464 0.271 195.114502 0.445 195.11702 1.826 197.096329 0.698 198.046951 0.221 199.054581 0.199 200.062286 1.964 201.07016 2.09 202.077972 8.118 203.073181 0.223 203.0858 1.496 204.081116 1.149 204.093658 0.447 205.076355 0.433 205.088455 0.164 205.101486 3.916 206.096741 4.804 207.080719 0.349 207.104614 1.308 208.088516 1.324 211.075699 0.326 213.09137 12.676 218.09697 0.159 219.104538 0.192 220.112442 0.56 221.096588 0.235 221.120331 0.387 222.115097 0.452 222.123199 0.309 222.128067 62.377998 222.140594 0.328 223.061798 0.299 223.092377 0.613 223.095444 0.265 223.099167 0.671 223.101868 0.627 223.112091 100.0 223.122299 0.307 223.124893 0.605 223.12851 0.216 237.127304 0.153 240.138962 0.328 248.1436 0.174 249.151382 0.344 264.142761 0.328 264.174988 20.273001 265.159058 2.111 282.186523 2.067 300.196472 6.293 342.244019 0.348 370.238403 3.134 412.284851 29.673 END IONS BEGIN IONS TITLE=CCMSLIB00010134032 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134032 SCANS=4308 41.038506 6.372 43.054157 8.242 45.807884 0.84 45.810474 1.213 60.080601 1.553 70.065002 0.653 71.048897 1.917 72.080544 5.943 86.096329 0.769 91.054016 15.989 102.127838 0.693 105.033386 3.715 105.069839 1.421 107.048981 2.826 115.054176 1.027 117.069771 4.027 119.048676 1.071 129.069519 0.933 133.064713 4.928 137.059631 3.52 145.064728 5.004 163.075485 1.82 165.070312 1.762 166.078018 0.888 167.085571 9.301 173.522125 0.959 173.526184 1.204 173.529495 0.922 177.069992 1.351 180.093811 0.851 181.101395 1.706 183.080688 1.71 195.080612 39.299 195.100464 0.538 195.114502 0.883 197.096329 1.385 205.101624 4.819 208.088577 1.575 213.091431 12.027 222.12822 14.996 223.061798 0.593 223.092499 1.216 223.112198 100.0 240.138962 0.652 264.142761 0.651 264.175293 14.093 265.159271 1.642 282.186737 4.102 300.19696 10.897 342.244019 0.691 370.238403 6.221 412.284851 58.888 END IONS BEGIN IONS TITLE=CCMSLIB00010134033 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134033 SCANS=4309 41.038498 11.311 43.05415 14.63 60.080532 2.416 70.065002 1.16 71.04882 1.667 72.080521 8.798 86.096306 1.366 91.053993 28.381001 105.033356 6.594 105.069839 2.522 107.04895 5.016 115.054176 1.823 117.06974 7.148 119.048676 1.901 129.069519 1.656 133.064713 8.747 137.059601 6.247 145.064713 8.882 163.075562 3.23 165.070312 3.128 166.078018 1.577 167.085587 16.509001 173.525421 2.137 173.529633 1.636 177.069992 2.398 180.093811 1.51 181.101028 2.21 183.080688 3.035 195.080597 69.759003 195.114624 1.568 197.096222 2.293 205.101547 8.554 208.088577 2.796 213.09137 20.364 222.128128 26.618 223.112106 100.0 264.175232 5.204 300.196777 1.524 END IONS BEGIN IONS TITLE=CCMSLIB00010134034 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134034 SCANS=4310 45.807884 1.426 45.810474 2.061 173.527084 1.74 173.529297 1.144 223.111694 4.107 264.174835 1.849 370.237122 4.795 412.28479 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134035 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134035 SCANS=4311 41.038525 3.426 43.054176 5.03 60.080658 1.553 71.048935 1.917 72.080559 5.943 86.096359 0.643 91.0541 3.748 102.127838 0.693 105.033478 1.28 107.049072 1.051 117.069832 2.115 133.064697 2.172 137.059692 1.505 145.064758 1.83 163.075317 0.881 167.085495 1.019 173.522125 0.959 181.101669 1.706 195.080688 10.665 195.100464 0.538 195.114304 0.561 197.096436 1.385 205.101822 1.87 213.091492 12.027 222.128311 13.974 223.061798 0.593 223.092499 1.216 223.112259 100.0 240.138962 0.652 264.142761 0.651 264.175354 14.093 265.159271 1.642 282.186737 4.102 300.196991 10.897 342.244019 0.691 370.239014 6.221 412.286682 2.528 END IONS BEGIN IONS TITLE=CCMSLIB00010134036 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134036 SCANS=4312 41.038486 11.311 43.054134 14.63 60.080532 2.416 70.065002 1.16 71.04882 1.667 72.080498 8.798 86.096306 1.366 91.053955 28.381001 105.033264 6.594 105.069839 2.522 107.048897 5.016 115.054176 1.823 117.06971 7.148 119.048676 1.901 129.069519 1.656 133.064667 8.747 137.05954 6.247 145.064651 8.882 163.075562 3.23 165.070312 3.128 166.078018 1.577 167.085556 16.509001 173.525421 2.137 177.069992 2.398 180.093811 1.51 181.101028 2.21 183.080688 3.035 195.080551 69.759003 195.114624 1.568 197.096222 2.293 205.101639 8.554 208.088577 2.796 213.091339 20.364 222.128082 26.618 223.112076 100.0 264.17511 5.204 300.196777 1.524 END IONS BEGIN IONS TITLE=CCMSLIB00010134037 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134037 SCANS=4313 45.807884 1.426 45.810474 2.061 173.527084 1.74 223.111694 4.107 264.174835 1.849 370.237122 4.795 412.28476 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134038 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134038 SCANS=4314 41.038544 3.426 43.054184 5.03 60.080658 1.553 71.048935 1.917 72.080589 5.943 86.096359 0.643 91.054115 3.748 102.127838 0.693 105.033478 1.28 107.049072 1.051 117.069862 2.115 133.064819 2.172 137.059692 1.505 145.064758 1.83 163.075317 0.881 167.085495 1.019 173.522461 0.959 181.101669 1.706 195.080688 10.665 195.100464 0.538 195.114304 0.561 197.096436 1.385 205.101654 1.87 213.091507 12.027 222.128326 13.974 223.061798 0.593 223.092499 1.216 223.112259 100.0 240.138962 0.652 264.142761 0.651 264.175293 14.093 265.159271 1.642 282.186523 4.102 300.19693 10.897 342.244019 0.691 370.239044 6.221 412.286469 2.528 END IONS BEGIN IONS TITLE=CCMSLIB00010134039 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134039 SCANS=4315 42.033794 0.798 44.049416 1.834 56.049358 1.148 57.057167 1.095 70.064934 3.595 72.075546 0.385 72.080528 100.0 72.08532 1.879 72.087662 1.727 72.089859 0.993 72.092621 0.465 149.690704 0.128 149.694382 0.132 149.701645 0.25 149.7061 0.239 149.709778 0.422 149.713409 0.71 149.717194 1.023 149.719208 0.454 149.721939 0.357 149.725449 0.351 149.729507 0.277 149.736832 0.119 173.518311 0.403 173.521729 0.337 173.524902 0.468 173.529495 0.392 341.150696 0.163 354.175262 0.281 356.150879 0.118 385.177063 0.353 427.187775 0.323 455.218018 0.303 500.191498 0.246 500.276825 6.3 END IONS BEGIN IONS TITLE=CCMSLIB00010134040 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134040 SCANS=4316 42.033794 0.798 44.049416 1.834 56.049358 1.148 57.057167 1.095 70.064934 3.595 72.075546 0.385 72.080528 100.0 72.08532 1.879 72.087662 1.727 72.089859 0.993 72.092621 0.465 173.518311 0.403 173.522324 0.337 173.524948 0.447 173.529495 0.392 354.175262 0.281 385.176971 0.353 427.187561 0.284 455.218018 0.303 500.191498 0.246 500.276825 6.3 END IONS BEGIN IONS TITLE=CCMSLIB00010134041 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134041 SCANS=4317 42.033775 1.114 44.049416 2.561 56.049347 1.604 57.057152 1.53 70.064919 5.02 72.080559 100.0 72.085396 1.833 72.087715 1.744 72.089836 1.079 72.09243 0.406 173.522324 0.471 173.528702 0.548 354.175262 0.392 385.176971 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010134042 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134042 SCANS=4318 42.033855 0.274 44.049416 0.438 56.049393 0.309 57.057224 0.276 70.064987 1.128 72.080574 100.0 72.085342 1.879 72.08773 1.727 72.089851 0.993 72.092743 0.465 173.517746 0.367 173.524948 0.447 427.187561 0.284 455.218018 0.303 500.277893 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010134043 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134043 SCANS=4319 72.075546 0.888 72.080391 100.0 72.085197 2.986 72.087479 2.325 72.089912 1.121 173.518814 0.929 173.530426 0.782 500.191498 0.568 500.276672 14.537 END IONS BEGIN IONS TITLE=CCMSLIB00010134044 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134044 SCANS=4320 42.033775 1.114 44.0494 2.561 56.049347 1.604 57.057152 1.53 70.064911 5.02 72.080544 100.0 72.085396 1.833 72.087723 1.744 72.089836 1.079 72.09243 0.406 173.528702 0.548 354.175262 0.392 385.176971 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010134045 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134045 SCANS=4321 42.033855 0.274 44.049416 0.438 56.049393 0.309 57.057224 0.276 70.06498 1.128 72.080566 100.0 72.085358 1.879 72.087738 1.727 72.089851 0.993 72.092743 0.465 173.524948 0.447 427.187561 0.284 455.218018 0.303 500.277893 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010134046 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134046 SCANS=4322 72.075546 0.888 72.080353 100.0 72.085197 2.986 72.087479 2.325 72.089912 1.121 173.518814 0.929 500.191498 0.568 500.276215 14.537 END IONS BEGIN IONS TITLE=CCMSLIB00010134047 PEPMASS=356.151 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=MCE-DRUG NAME=KO-947 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3 INCHI=InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25) INCHIAUX=ODIUJYZERXVGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134047 SCANS=4323 50.015205 0.21 51.022987 1.123 52.030807 1.323 52.522015 0.195 59.023464 0.229 63.022915 1.467 65.038559 16.375 67.041641 3.075 68.049454 0.322 78.033829 1.303 79.041618 38.207001 79.043701 0.597 80.049446 0.459 91.054176 36.299999 91.056793 0.422 94.052544 8.102 95.049126 0.477 96.04438 0.308 104.049484 0.476 105.044701 1.62 111.031471 1.589 115.054192 0.4 117.044746 0.204 117.057289 0.399 125.038551 0.669 126.046417 0.286 127.041611 0.183 127.054199 1.013 128.049469 1.158 128.061996 0.212 129.044754 0.464 129.057281 0.643 130.052322 0.197 130.065125 0.929 131.060394 1.047 132.068161 0.385 137.038574 0.437 138.033768 0.262 138.046417 1.929 139.05426 5.617 140.049515 0.524 140.062073 1.771 141.057251 0.256 142.052505 0.308 143.049149 0.294 143.060394 0.728 144.055664 0.43 145.064789 1.333 149.69632 0.2 149.709106 0.488 149.71376 0.813 149.716461 0.924 149.718842 0.353 149.721542 0.431 151.041702 0.288 152.049484 1.152 152.061996 0.32 153.044769 0.292 153.057297 2.614 154.052505 0.41 154.065125 6.716 155.049133 0.229 155.060364 3.694 155.072998 0.688 156.056976 0.548 156.068115 0.731 157.063477 0.409 157.076035 0.432 159.05542 0.293 164.04953 9.633 165.044861 0.789 165.057434 3.45 166.065292 4.645 167.060593 0.289 167.07309 20.002001 168.068329 0.404 168.081085 4.212 169.063705 0.496 170.06015 1.63 172.05069 4.416 173.517365 0.433 173.521652 0.4 173.523895 0.612 173.526901 0.557 178.052719 0.317 178.065308 0.275 179.060516 8.168 179.073151 0.243 180.055756 0.493 180.068344 2.783 180.080933 2.141 181.063614 1.414 181.076157 10.267 181.088699 1.349 182.060196 0.332 182.071457 7.871 182.084 0.965 183.068024 0.733 183.079193 19.049999 184.07576 0.353 184.086823 0.319 187.061951 0.555 190.052567 0.504 191.060455 4.584 192.055603 0.284 192.068253 23.740999 192.073639 0.198 193.063599 0.407 193.076248 1.03 194.071411 1.543 194.084091 1.347 195.079239 1.485 195.091965 4.255 196.087143 0.209 206.071457 7.612 206.083832 0.271 207.079269 26.093 207.091003 0.299 208.063416 4.7 208.074753 0.538 208.087128 5.693 209.071106 6.771 209.082352 5.185 209.094849 1.765 210.078506 0.408 210.090164 65.907997 210.099121 0.417 210.101883 0.545 217.063568 0.268 218.071472 0.314 219.066818 0.419 221.071304 0.451 221.082397 5.946 222.078888 0.23 222.090378 0.267 223.086792 0.371 223.098373 5.21 224.106171 5.322 225.077744 1.045 227.069077 0.242 235.07428 0.534 235.085587 0.353 235.09819 0.721 236.069672 0.837 236.082245 5.341 236.093277 100.0 236.107361 0.657 236.110947 0.239 237.077347 5.233 237.089951 0.583 237.100967 0.448 248.093491 0.597 249.07753 2.223 250.085312 9.797 250.108963 0.216 251.09317 5.249 264.071503 0.286 264.088287 46.546001 264.104675 0.29 265.09671 0.688 266.104431 0.694 278.104736 0.778 328.156189 2.472 356.150665 52.792 END IONS BEGIN IONS TITLE=CCMSLIB00010134048 PEPMASS=356.151 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=MCE-DRUG NAME=KO-947 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3 INCHI=InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25) INCHIAUX=ODIUJYZERXVGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134048 SCANS=4324 79.041611 2.299 91.054138 29.190001 94.052559 2.244 154.06517 1.625 155.073074 0.765 166.065384 3.335 167.073181 11.428 168.081116 7.978 172.05101 1.092 173.517365 0.82 173.527512 1.055 180.068253 0.945 181.076294 8.961 182.08403 1.828 183.079269 1.633 187.061951 1.051 192.068268 0.97 193.076431 1.95 194.084259 2.551 195.09201 8.061 208.063889 2.875 208.087311 2.602 209.071503 2.454 209.094757 1.374 210.090424 48.921001 221.082077 2.12 223.098373 9.87 224.106171 10.082 225.077744 1.98 236.093491 71.355003 237.077637 3.341 237.100967 0.848 248.093491 1.131 249.077881 2.84 250.085403 18.558001 251.093323 9.943 264.088562 63.995998 265.09671 1.302 266.104431 1.315 278.104736 1.475 328.156189 4.683 356.150665 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134049 PEPMASS=356.151 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=MCE-DRUG NAME=KO-947 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3 INCHI=InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25) INCHIAUX=ODIUJYZERXVGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134049 SCANS=4325 79.041611 3.222 91.054138 40.908001 94.052559 3.145 154.06517 2.278 155.073074 1.072 166.065384 4.673 167.073181 16.014999 168.081116 11.18 172.05101 1.531 173.527512 1.478 180.068253 1.324 181.076294 12.559 182.08403 2.562 183.079269 2.288 187.061951 1.474 192.068268 1.359 193.076431 2.733 194.084259 3.575 195.09201 11.297 208.063889 4.029 208.087311 3.647 209.071503 3.439 209.094757 1.925 210.090424 68.559998 221.082077 2.971 223.098373 13.832 224.106171 14.129 225.077744 2.775 236.093491 100.0 237.077637 4.682 237.100967 1.188 248.093491 1.585 249.077881 3.98 250.085403 26.007999 251.093323 13.935 264.088562 89.686996 265.09671 1.825 266.104431 1.842 278.104736 2.066 328.156189 6.563 356.151398 22.398001 END IONS BEGIN IONS TITLE=CCMSLIB00010134051 PEPMASS=356.151 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=MCE-DRUG NAME=KO-947 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3 INCHI=InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25) INCHIAUX=ODIUJYZERXVGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134051 SCANS=4327 79.04155 2.51 91.054062 36.353001 94.052551 3.029 154.065262 2.278 155.073074 1.072 166.065216 4.673 167.07312 13.257 168.0811 9.8 172.05098 1.531 180.068253 1.324 181.076294 12.559 182.083908 2.535 183.07933 1.463 187.061676 1.27 192.068268 1.359 193.076477 2.444 194.084274 3.195 195.092026 9.261 208.064087 4.029 208.087219 3.647 209.071381 3.439 209.09494 1.925 210.090439 66.053001 221.081985 2.68 223.098434 13.832 224.106216 14.129 225.077759 2.38 236.093552 100.0 237.077728 4.682 248.093185 1.427 249.077972 3.664 250.085541 26.007999 251.093369 13.935 264.088684 89.686996 265.096954 1.539 266.104523 1.747 278.10498 2.066 328.156464 6.563 356.151642 22.398001 END IONS BEGIN IONS TITLE=CCMSLIB00010134052 PEPMASS=419.183 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=MCE-DRUG NAME=Futibatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 INCHIAUX=KEIPNCCJPRMIAX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134052 SCANS=4328 41.038639 0.418 46.574734 0.665 51.02298 0.534 53.038639 0.357 55.017838 32.400002 59.518253 0.28 68.049416 18.389 69.057228 0.607 70.064972 47.459999 70.069313 0.57 75.022911 0.719 77.038551 0.575 78.033813 0.503 79.054176 1.376 82.064911 8.294 91.054214 1.025 92.049469 0.346 95.049141 1.689 96.044373 2.385 96.080795 0.971 101.038559 0.329 102.03392 0.28 103.029045 0.781 104.049416 0.591 105.044724 0.412 106.065056 12.893 107.036545 0.351 114.033836 1.768 117.020905 0.301 117.057335 0.335 119.049156 1.442 120.044403 0.627 121.039627 0.75 122.060089 0.467 124.075623 59.925999 124.080956 0.459 127.041656 0.723 128.049484 8.382 129.044724 3.106 130.040024 0.557 131.060257 0.45 132.043076 0.421 133.028458 2.32 138.033905 0.677 139.029114 1.016 140.049652 0.819 141.044754 1.105 142.052597 1.757 146.060074 4.341 148.051437 1.651 149.045883 0.868 149.705673 0.42 149.708633 0.266 149.711899 0.451 149.713577 1.214 149.71611 1.792 149.719147 0.713 149.721024 0.383 149.728668 0.357 150.054977 5.937 151.07547 0.273 152.049438 0.33 153.044693 0.783 153.057327 0.299 154.052582 1.164 155.060379 14.269 156.044235 0.406 156.055618 2.743 157.039703 0.371 158.046448 0.28 159.055084 0.538 161.059814 0.634 164.049545 0.43 165.044815 0.838 166.040039 0.803 166.052551 0.355 167.047958 1.627 168.055679 0.398 168.068329 0.36 169.050858 0.279 169.076004 0.768 170.060074 0.749 171.055603 0.344 173.521759 0.803 173.524384 1.055 173.527512 0.278 179.060501 1.321 180.04454 0.776 180.055801 1.901 181.063629 2.735 182.058914 0.517 182.071457 14.045 183.055435 1.084 183.066696 0.867 184.050735 1.452 184.062073 1.555 193.051056 0.853 194.047821 0.354 194.071442 0.699 195.055588 0.628 195.066681 0.494 196.06192 2.329 196.087234 0.549 197.07019 1.719 197.081924 0.297 198.078003 0.293 206.05899 0.686 207.066803 0.733 208.06218 0.451 208.074631 0.735 209.05864 0.463 209.070068 1.05 209.082321 0.301 210.066208 2.942 210.077652 41.764 211.050568 0.303 211.061691 1.728 219.066727 0.425 220.062073 0.377 221.046066 1.239 221.070084 0.469 222.066498 0.61 222.077728 2.742 223.061676 0.338 223.085556 1.475 224.082047 0.456 224.093399 3.113 225.077271 0.505 225.090042 0.671 232.038315 0.864 234.053864 0.546 234.077606 0.308 235.061646 1.043 236.093552 0.316 237.053558 0.339 237.064804 1.901 237.089996 0.466 238.058533 0.514 238.061295 0.851 238.072586 94.300003 238.08374 0.546 238.086533 0.532 239.056595 1.096 241.097321 0.346 247.062134 0.327 249.041153 2.038 249.065552 0.762 250.072906 1.277 251.080505 2.469 252.076523 0.482 252.088165 13.332 253.08432 0.606 253.096008 15.499 254.079987 0.81 264.064423 1.183 265.059784 2.643 265.096375 0.299 266.06778 3.307 268.108154 0.352 269.103577 0.656 279.088379 2.057 280.083466 7.555 281.091217 30.1 296.106903 0.415 296.114655 100.0 296.192505 0.718 308.11438 0.612 336.144592 0.99 365.171875 7.127 366.155945 1.121 419.183044 33.764 END IONS BEGIN IONS TITLE=CCMSLIB00010134053 PEPMASS=419.183 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=MCE-DRUG NAME=Futibatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 INCHIAUX=KEIPNCCJPRMIAX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134053 SCANS=4329 46.574734 0.665 55.017727 12.405 68.049286 8.198 69.057175 0.607 70.064919 47.459999 70.069313 0.57 79.054108 0.642 82.064911 8.294 96.044312 0.79 96.080841 0.8 106.064934 8.38 124.075508 38.594002 148.051483 0.779 150.054993 0.82 173.523361 0.884 173.526169 0.923 210.065735 0.737 224.093506 1.817 238.072952 37.873001 249.065552 0.762 250.073639 1.277 251.080994 1.597 252.08812 4.852 253.095963 9.039 254.079758 0.608 264.064178 0.88 266.068176 3.307 279.088776 0.915 280.083893 3.004 281.09137 24.295 296.114655 100.0 296.192505 0.718 336.14444 0.99 365.171875 6.873 366.156158 0.711 419.183044 33.764 END IONS BEGIN IONS TITLE=CCMSLIB00010134054 PEPMASS=419.183 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=MCE-DRUG NAME=Futibatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 INCHIAUX=KEIPNCCJPRMIAX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134054 SCANS=4330 55.017731 26.138 68.049309 17.273001 69.057175 1.279 70.064941 100.0 79.054108 1.353 82.064941 14.866 96.044312 1.665 96.080841 1.685 106.064995 17.657 124.075638 44.999001 148.051483 1.642 150.054993 1.727 173.526199 1.944 210.065735 1.552 224.093506 3.829 238.073044 79.800003 249.065552 1.605 250.073166 2.692 251.080994 3.365 252.088242 10.224 253.096268 19.045 254.079758 1.28 264.064178 1.855 266.068268 6.967 279.089478 1.928 280.083923 6.33 281.091827 51.191002 296.115417 72.848 END IONS BEGIN IONS TITLE=CCMSLIB00010134055 PEPMASS=419.183 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=MCE-DRUG NAME=Futibatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 INCHIAUX=KEIPNCCJPRMIAX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134055 SCANS=4331 46.574734 1.969 70.065056 3.069 82.065376 1.749 124.07579 14.849 173.526138 2.285 296.114929 32.361 365.171997 2.058 419.183044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134056 PEPMASS=419.183 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=MCE-DRUG NAME=Futibatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 INCHIAUX=KEIPNCCJPRMIAX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134056 SCANS=4332 55.017723 6.27 68.049225 3.011 70.064888 32.438999 70.069313 0.57 82.06485 8.294 106.064819 4.638 124.075401 38.594002 173.523361 0.884 238.072464 6.503 250.074677 0.59 252.087708 1.347 253.095413 5.162 266.067963 1.51 279.087799 0.651 280.083801 1.227 281.090881 23.858 296.11438 100.0 296.192505 0.718 336.14444 0.99 365.171875 6.873 366.156158 0.711 419.183411 0.925 END IONS BEGIN IONS TITLE=CCMSLIB00010134061 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134061 SCANS=4337 40.01828 0.064 40.030849 0.076 41.026119 0.615 41.038704 0.12 42.033909 0.702 43.017975 0.14 44.979458 0.223 46.995445 0.16 50.015221 1.08 51.023033 7.777 52.01828 0.318 52.030838 1.42 53.002289 0.132 53.038677 1.181 54.010109 0.191 54.033905 0.184 55.017948 0.169 55.041756 0.059 55.054344 0.145 56.04958 0.222 56.964828 5.202 58.987888 0.108 59.977425 0.61 60.481342 0.984 62.989971 4.811 63.022995 0.118 63.997765 3.956 64.018242 0.206 64.030861 0.062 65.0261 0.061 65.038643 45.810001 65.040779 0.223 66.033897 0.55 66.046394 10.963 66.049713 0.212 66.052429 0.155 67.041634 3.651 67.054321 0.062 67.993065 1.438 68.049423 0.355 68.982674 1.145 69.486565 3.613 74.975426 0.566 76.018257 0.67 76.998322 7.717 77.000893 0.075 77.0261 0.232 77.500137 0.1 77.987938 0.988 78.033897 7.039 78.491829 4.404 79.021263 1.592 79.041672 0.49 80.049507 3.378 81.057358 0.383 83.04924 0.113 86.003586 14.857 86.006729 0.16 86.00914 0.129 86.50528 0.196 86.993279 0.2 87.005844 0.077 87.497101 1.187 87.9291 0.196 88.506393 0.108 90.033958 0.088 90.4832 0.235 91.041763 0.113 92.049561 13.042 92.052277 0.185 93.05732 51.595001 93.060097 0.584 93.063507 0.526 93.067886 0.699 93.070839 0.496 94.065186 0.17 95.008881 3.718 95.036713 0.061 95.51062 0.087 96.044487 8.131 96.502342 0.17 97.511581 0.165 97.995285 0.141 99.488243 2.321 100.981804 0.084 102.952644 0.063 103.029167 0.407 104.014145 0.376 104.036995 0.112 105.04483 0.297 106.516922 0.119 107.000076 1.69 107.989716 0.153 108.044426 1.921 108.493523 8.822 108.501068 0.137 108.994797 0.248 109.052322 0.201 109.987183 0.061 110.049271 0.056 110.05323 0.063 110.060158 54.534 110.063843 0.513 110.067101 0.143 110.069954 0.071 112.064484 0.091 116.005272 7.922 116.013573 0.117 116.506599 0.446 117.498825 5.218 118.000183 0.156 118.052841 0.138 119.05246 0.135 119.055405 0.501 119.060493 100.0 119.06385 1.069 119.065529 0.724 119.068665 0.986 119.075951 0.686 119.080238 0.496 119.085945 0.195 120.001686 0.203 120.068253 13.493 120.076675 0.222 121.03981 0.839 125.01059 1.859 125.51268 0.12 126.055046 0.169 126.504471 0.134 127.513344 0.278 137.046082 0.39 137.059006 0.087 137.071014 70.037003 137.08017 1.398 137.083755 0.088 137.090302 0.534 137.095749 0.538 137.102829 0.229 END IONS BEGIN IONS TITLE=CCMSLIB00010134062 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134062 SCANS=4338 42.033836 1.003 51.022915 1.141 52.03072 0.455 53.038654 0.198 56.964718 4.142 62.989838 1.088 63.997662 2.976 65.03849 5.629 66.046295 13.821 66.050423 0.302 66.052429 0.221 67.041534 5.214 67.99295 0.434 68.049355 0.507 68.982582 0.432 69.486443 1.641 74.975388 0.253 76.998222 4.015 77.987816 0.617 78.033737 3.148 78.491722 5.025 79.021111 0.68 79.041527 0.7 80.049316 0.434 86.003471 11.93 86.00914 0.184 86.50518 0.217 87.496994 1.695 90.4832 0.336 92.049423 9.769 93.057236 73.667999 93.063507 0.751 93.067886 0.998 93.070839 0.708 94.065117 0.243 95.008774 3.67 96.044319 5.458 96.502235 0.193 97.511513 0.236 97.995285 0.201 99.488235 3.313 103.02903 0.292 104.01403 0.221 105.044785 0.424 107.000076 2.412 107.989708 0.219 108.04438 2.742 108.493507 12.596 108.501068 0.196 108.994797 0.354 109.052284 0.287 110.060028 17.202 110.067642 0.203 116.005272 11.311 116.013573 0.167 116.506599 0.637 117.498817 7.45 118.000183 0.223 119.060425 82.57 119.068863 1.408 119.076012 0.98 119.080238 0.708 119.085945 0.279 120.001686 0.29 120.068245 19.264999 120.076675 0.317 121.039749 0.305 125.01059 2.654 125.51268 0.172 126.055046 0.241 126.504471 0.191 127.513344 0.397 137.046082 0.557 137.059006 0.124 137.071014 100.0 137.08017 1.996 137.083755 0.125 137.090302 0.762 137.095749 0.769 137.102829 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134063 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134063 SCANS=4339 42.033836 1.361 51.022915 1.549 52.03072 0.617 53.038654 0.269 56.964722 5.623 62.989838 1.477 63.997658 4.04 65.038475 7.641 66.046295 18.761999 66.050423 0.41 66.052429 0.3 67.041534 7.077 67.992889 0.32 68.049301 0.411 68.982582 0.586 69.48642 2.228 76.998207 4.187 77.987816 0.838 78.033722 4.273 78.491722 6.821 79.021095 0.891 79.041527 0.95 80.049194 0.321 86.003464 13.009 86.50518 0.295 87.496994 2.302 92.049431 13.261 93.05722 100.0 93.06353 1.02 93.067886 1.355 93.070824 0.961 95.008774 4.17 96.044327 7.409 96.502235 0.261 97.51162 0.237 103.02903 0.396 104.014061 0.244 105.044685 0.576 108.044411 1.908 110.060036 23.351 110.067642 0.276 119.060448 33.719002 119.068993 0.627 119.080353 0.325 120.06823 0.333 121.039749 0.414 137.070816 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010134064 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134064 SCANS=4340 56.964695 0.826 63.997761 0.171 65.039001 0.202 67.992989 0.526 68.049393 0.614 69.486725 0.159 74.975388 0.307 76.998207 4.863 78.033928 0.322 78.491798 0.252 79.021141 0.824 80.049393 0.525 86.003471 14.448 86.00914 0.223 90.483032 0.407 92.0494 0.841 93.057243 58.783001 93.063507 0.597 93.067894 0.789 93.070862 0.555 94.065117 0.294 95.008766 4.445 96.044312 1.174 97.511429 0.286 99.488182 4.013 104.014145 0.268 105.04483 0.4 107.000145 0.979 107.989586 0.198 108.04438 3.321 108.493515 13.163 108.501152 0.2 108.994858 0.429 109.052361 0.347 110.060036 3.999 116.005272 2.494 117.49884 2.627 119.060425 100.0 119.068832 1.705 119.076027 1.187 119.080223 0.857 119.085945 0.338 120.00174 0.351 120.068253 19.771 120.076637 0.27 126.055046 0.291 137.059006 0.15 137.071045 43.000999 137.080063 0.839 137.083755 0.152 137.095764 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010134065 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134065 SCANS=4341 68.049362 0.377 76.998436 0.684 79.021004 0.186 80.049301 0.25 86.003494 2.851 90.483437 0.241 93.057243 14.756 93.063423 0.201 95.008766 2.066 96.044258 0.346 97.995285 0.201 99.488312 2.269 104.01387 0.178 105.044914 0.179 107.000053 2.412 107.989799 0.219 108.04435 2.098 108.493507 12.596 108.500999 0.196 108.99472 0.265 109.052193 0.221 110.060005 1.725 116.005272 11.311 116.013573 0.167 116.506599 0.637 117.498817 7.45 118.000183 0.223 119.060417 50.938 119.068855 0.949 119.075981 0.586 119.080208 0.448 120.001633 0.284 120.068237 19.264999 120.076706 0.317 125.01059 2.654 125.51268 0.172 126.504471 0.191 127.513344 0.397 137.046082 0.557 137.070999 100.0 137.080215 1.996 137.090302 0.762 137.095749 0.769 137.102829 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134066 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134066 SCANS=4342 42.033836 1.361 51.022915 1.549 52.03072 0.617 53.038654 0.269 56.96471 3.935 62.98983 0.868 63.997654 2.816 65.038483 7.641 66.046295 18.761999 66.050423 0.41 66.052429 0.3 67.041534 7.077 68.049301 0.411 69.486427 1.548 76.998215 1.909 77.987808 0.416 78.033714 4.273 78.491707 4.162 79.02108 0.617 79.041527 0.95 80.049194 0.321 86.003448 9.044 87.496979 2.073 92.049423 13.261 93.05722 100.0 93.06353 1.02 93.067886 1.355 93.070824 0.961 95.008766 4.066 96.044319 7.409 103.02903 0.396 105.044685 0.576 108.044395 1.908 110.060028 23.351 110.067642 0.276 119.06044 33.719002 119.068993 0.627 119.080353 0.325 120.06823 0.333 121.039749 0.414 137.070816 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010134067 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134067 SCANS=4343 56.964649 0.695 65.039001 0.202 67.99292 0.526 68.049393 0.614 74.97525 0.307 76.998192 4.421 78.033928 0.322 78.49173 0.249 79.021103 0.824 80.049393 0.525 86.003471 9.481 90.483002 0.406 92.0494 0.841 93.057243 58.783001 93.063507 0.597 93.067894 0.789 93.070862 0.555 94.065117 0.294 95.008766 2.367 96.044296 1.174 99.488167 3.7 105.04483 0.4 107.000168 0.979 108.044373 3.321 108.493515 9.216 108.995049 0.345 109.052361 0.347 110.060043 3.999 116.005264 1.595 117.498802 1.639 119.060425 100.0 119.068832 1.705 119.076027 1.187 119.080223 0.857 119.085945 0.338 120.001938 0.206 120.068253 19.771 120.076637 0.27 126.055046 0.206 137.071045 43.000999 137.080063 0.839 137.095764 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010134068 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134068 SCANS=4344 68.049362 0.377 79.020866 0.168 80.049301 0.25 86.00351 0.993 93.057236 14.756 93.063423 0.201 95.008766 2.066 96.044258 0.346 99.488457 0.345 104.01387 0.178 105.044914 0.179 107.000107 0.248 108.044334 2.098 108.493484 6.319 108.99469 0.166 109.052193 0.221 110.059998 1.725 116.005249 9.018 116.506744 0.31 117.498795 7.45 118.000183 0.223 119.06041 50.938 119.068855 0.949 119.075981 0.586 119.080208 0.448 120.00174 0.264 120.06823 19.264999 120.076706 0.317 125.010551 2.654 125.51268 0.172 126.504471 0.191 127.513237 0.306 137.046082 0.557 137.070999 100.0 137.080246 1.996 137.090302 0.762 137.095749 0.769 137.102829 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134069 PEPMASS=334.064 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=MCE-DRUG NAME=GSK1059615 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1 INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10- INCHIAUX=QDITZBLZQQZVEE-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134069 SCANS=4345 58.065063 1.717 72.080627 4.71 149.703964 0.67 149.715393 1.085 149.728592 0.77 173.52063 0.931 173.528214 0.759 184.021194 0.743 192.08107 0.672 218.084457 1.417 219.0923 2.377 229.07724 0.776 230.083862 1.105 231.065811 0.598 231.092209 14.92 234.055466 0.777 236.051743 0.725 257.07132 1.089 260.094818 2.057 261.048401 0.635 261.103088 0.793 262.056793 1.332 262.087006 0.697 263.064087 100.0 263.130096 0.865 264.065826 0.671 271.086823 1.865 274.075073 0.586 275.082153 3.746 289.097778 11.578 303.076813 4.398 303.113983 1.871 316.145416 0.653 318.569855 0.733 334.064697 52.972 334.102936 0.751 334.106995 0.696 334.114441 0.749 334.15567 4.863 END IONS BEGIN IONS TITLE=CCMSLIB00010134070 PEPMASS=334.064 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=MCE-DRUG NAME=GSK1059615 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1 INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10- INCHIAUX=QDITZBLZQQZVEE-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134070 SCANS=4346 58.065075 1.717 72.080627 4.71 149.703964 0.67 149.716095 0.926 149.728592 0.77 173.52063 0.931 184.021194 0.743 192.08107 0.672 218.084457 1.417 219.0923 2.377 229.07724 0.776 230.083862 1.105 231.065811 0.598 231.092209 14.92 234.055466 0.777 236.051743 0.725 257.07132 1.089 260.094818 2.057 261.048401 0.635 261.103088 0.793 262.056793 1.332 262.087006 0.697 263.064117 100.0 263.130096 0.865 264.065826 0.671 271.086823 1.865 274.075073 0.586 275.082245 3.746 289.097961 6.34 END IONS BEGIN IONS TITLE=CCMSLIB00010134071 PEPMASS=334.064 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=MCE-DRUG NAME=GSK1059615 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1 INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10- INCHIAUX=QDITZBLZQQZVEE-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134071 SCANS=4347 58.065052 2.446 72.080635 5.792 149.714798 2.048 173.528214 1.434 263.063965 32.644001 275.081757 2.007 289.097687 21.857 303.076813 8.302 303.113983 3.532 316.145416 1.233 318.569855 1.383 334.064697 100.0 334.102936 1.417 334.106995 1.313 334.114441 1.413 334.15567 9.181 END IONS BEGIN IONS TITLE=CCMSLIB00010134072 PEPMASS=334.064 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=MCE-DRUG NAME=GSK1059615 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1 INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10- INCHIAUX=QDITZBLZQQZVEE-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134072 SCANS=4348 58.064945 2.446 72.080528 5.792 149.714798 2.048 263.063904 32.644001 275.08197 2.007 289.097565 21.857 303.076569 8.302 303.1138 3.532 316.145416 1.233 318.569855 1.383 334.064697 100.0 334.102936 1.417 334.155518 9.181 END IONS BEGIN IONS TITLE=CCMSLIB00010134073 PEPMASS=449.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Karenitecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1 INCHIAUX=POADTFBBIXOWFJ-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134073 SCANS=4349 41.038685 3.914 42.033909 1.638 43.017952 1.77 44.979046 3.084 53.038651 10.192 57.033394 3.353 59.036613 2.105 61.010357 4.942 62.989563 4.445 65.038628 2.442 66.046455 1.952 70.065086 5.856 71.049171 2.786 73.046654 51.494999 74.059929 6.703 75.025963 3.46 77.038582 1.663 79.020798 4.609 79.05423 12.188 80.057571 1.219 81.033524 2.471 81.06987 10.218 82.065163 1.583 82.073318 1.229 84.080627 4.027 87.044075 1.504 88.075661 2.646 91.057236 100.0 95.049217 2.962 98.060104 2.085 98.096451 3.139 102.054939 2.168 109.064774 56.997002 110.068077 8.052 110.096458 1.335 128.106918 16.535999 142.122574 6.325 149.714859 3.127 149.718018 1.234 160.096512 12.335 160.133041 3.879 168.081451 2.51 173.518051 3.232 173.531342 3.227 174.11235 4.561 181.076553 3.17 195.091934 10.225 219.092377 2.694 233.108185 31.309999 234.116226 3.352 241.116318 5.599 247.123627 11.369 261.103088 9.049 262.110565 3.634 267.13266 2.365 268.141296 3.98 275.118134 4.134 289.098633 3.112 303.114594 4.204 318.13739 18.436001 319.164459 4.492 320.171753 11.182 321.180054 3.561 332.135162 2.364 333.142395 2.966 349.176056 2.695 389.1698 5.057 405.200592 14.136 449.189545 98.775002 END IONS BEGIN IONS TITLE=CCMSLIB00010134074 PEPMASS=449.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Karenitecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1 INCHIAUX=POADTFBBIXOWFJ-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134074 SCANS=4350 44.979046 3.084 57.033394 3.353 61.010357 4.942 62.989563 4.445 70.064926 2.505 73.046654 51.494999 74.05986 6.703 75.025963 3.46 79.020798 4.609 79.054047 3.353 81.069611 3.866 84.08049 4.027 88.075661 2.646 91.057236 100.0 109.064499 40.073002 110.067879 8.052 128.106689 10.852 142.122192 3.646 160.096405 12.335 160.13269 3.804 168.081451 2.51 173.518051 3.232 173.531342 3.227 174.11235 4.561 181.076553 3.17 195.091934 10.225 219.092377 2.694 233.108185 31.309999 234.116226 3.352 241.116318 5.599 247.123627 11.369 261.103088 9.049 262.110565 3.634 267.13266 2.365 268.141296 3.98 275.118134 4.134 289.098633 3.112 303.114594 4.204 318.13739 18.436001 319.164459 4.492 320.171753 11.182 321.180054 3.561 332.135162 2.364 333.142395 2.966 349.176056 2.695 389.1698 5.057 405.200592 14.136 449.189545 98.775002 END IONS BEGIN IONS TITLE=CCMSLIB00010134075 PEPMASS=449.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Karenitecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1 INCHIAUX=POADTFBBIXOWFJ-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134075 SCANS=4351 44.979046 3.084 57.033394 3.353 61.010357 4.942 62.989563 4.445 70.064926 2.505 73.046654 51.494999 74.05986 6.703 75.025963 3.46 79.020798 4.609 79.054047 3.353 81.069611 3.866 84.080505 4.027 88.075661 2.646 91.057236 100.0 109.064781 30.18 110.068207 4.772 128.106903 4.637 168.081451 2.51 173.518051 3.232 181.076553 3.17 195.091934 10.225 219.092377 2.694 233.108185 31.309999 234.116226 3.352 241.116318 5.599 247.123627 11.369 261.103088 9.049 262.110565 3.634 267.13266 2.365 268.141296 3.98 275.118134 4.134 289.098633 3.112 303.114594 4.204 318.13739 18.436001 319.164459 4.492 320.171753 11.182 321.180054 3.561 332.135162 2.364 333.142395 2.966 349.176056 2.695 389.1698 5.057 405.20108 14.136 END IONS BEGIN IONS TITLE=CCMSLIB00010134076 PEPMASS=449.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Karenitecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1 INCHIAUX=POADTFBBIXOWFJ-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134076 SCANS=4352 109.064362 38.304001 110.067787 6.544 128.106628 10.986 142.122177 3.692 160.09642 8.643 160.132721 2.719 173.531128 2.943 449.189484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134077 PEPMASS=449.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Karenitecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1 INCHIAUX=POADTFBBIXOWFJ-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134077 SCANS=4353 84.080467 2.573 109.064407 41.153999 110.067757 8.269 128.106674 10.526 142.122223 3.654 160.09639 12.668 160.13266 3.907 173.531525 3.314 174.11235 4.684 405.198517 3.551 449.189606 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134078 PEPMASS=441.037 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=MCE-DRUG NAME=Binimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134078 SCANS=4354 42.033901 0.892 51.022991 1.035 53.002201 1.697 55.017887 1.069 56.049477 1.142 57.013527 2.794 63.022945 1.007 64.018166 5.545 70.021248 1.01 71.029076 0.8 76.018089 4.012 78.033829 2.25 81.013435 2.58 81.044701 1.674 82.021255 2.096 82.028625 1.756 83.029137 0.954 84.024376 1.734 84.03688 1.064 91.028999 2.613 92.013107 0.823 96.024368 3.124 97.019638 1.057 97.03215 1.448 98.039993 7.419 103.029015 8.219 105.044662 5.562 109.032166 3.162 110.02739 1.251 110.923965 3.756 111.03524 1.33 111.047844 1.256 119.023895 3.595 121.03952 1.145 123.035225 18.834 125.050858 6.447 130.039886 5.358 132.055542 7.852 133.03952 2.417 137.038391 1.031 138.058823 5.11 147.010284 0.88 148.018082 1.867 148.042938 3.141 149.70639 1.353 149.709625 4.456 149.714767 4.46 149.716995 5.607 149.721832 1.781 149.72525 2.116 149.729446 1.049 150.046234 54.972 150.066086 1.203 151.054001 1.213 152.061813 25.701 153.045807 1.378 155.029129 1.629 156.024414 1.009 160.050522 10.371 160.939667 21.542 162.033783 1.111 163.054047 6.685 164.06134 1.789 165.069748 100.0 169.032181 1.741 173.516907 1.785 173.522308 3.262 173.525009 3.115 173.52774 2.412 175.03537 0.79 180.056839 34.763 182.040085 6.549 183.035492 1.115 183.048035 1.845 187.950638 29.861 187.955612 0.854 188.958389 0.875 189.038422 1.682 189.0448 2.351 190.04129 0.913 191.048996 9.366 196.043106 3.506 206.060028 1.484 209.051178 1.518 210.058731 2.347 211.042801 1.096 211.054413 1.265 215.041672 6.012 222.046387 1.745 228.049271 1.037 229.05751 0.882 230.041412 1.237 231.049042 2.059 236.061966 3.141 237.057343 1.535 237.069809 2.645 238.053818 1.585 238.065048 1.012 238.07753 1.294 242.052444 7.726 243.036469 8.447 243.060455 1.443 250.041046 1.058 251.07283 1.539 252.080338 0.782 256.044067 1.82 256.068146 2.513 257.051941 1.893 257.063293 5.361 257.067139 3.141 257.075897 0.961 259.055145 0.865 264.056946 1.144 265.052246 1.003 265.064362 2.017 270.047577 6.294 280.076202 1.278 284.063202 3.548 285.071045 64.606003 312.000519 5.356 335.992462 1.987 360.001648 1.899 363.976715 1.19 363.988525 3.055 379.000183 16.370001 441.037506 17.955 END IONS BEGIN IONS TITLE=CCMSLIB00010134079 PEPMASS=441.037 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=MCE-DRUG NAME=Binimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134079 SCANS=4355 109.032188 2.793 138.058929 5.11 149.709625 4.456 149.72525 2.116 150.046341 40.237999 160.939804 11.015 163.054184 3.483 164.061111 1.789 165.069824 100.0 173.516907 1.785 173.521194 3.262 173.52774 2.412 180.056808 10.468 187.950699 22.792 191.049042 7.419 257.067139 3.141 270.047699 5.206 285.071228 35.113998 312.000519 5.356 335.992462 1.987 360.001648 1.899 363.988525 3.055 379.000549 13.856 441.037506 17.955 END IONS BEGIN IONS TITLE=CCMSLIB00010134080 PEPMASS=441.037 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=MCE-DRUG NAME=Binimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134080 SCANS=4356 109.032188 2.793 138.058929 5.11 150.046341 40.237999 160.939804 11.015 163.054184 3.483 164.061111 1.789 165.069855 100.0 173.516907 1.785 180.056854 9.674 187.950699 22.792 191.049042 7.419 257.067139 3.141 270.047699 5.206 285.071106 35.113998 311.999451 2.395 335.992462 1.987 END IONS BEGIN IONS TITLE=CCMSLIB00010134081 PEPMASS=441.037 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=MCE-DRUG NAME=Binimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134081 SCANS=4357 165.069748 100.0 173.521194 7.417 180.056778 23.806 187.950699 17.93 285.071014 75.556999 312.001007 12.181 360.001648 4.319 363.987335 6.947 378.999969 31.511 441.035797 11.772 END IONS BEGIN IONS TITLE=CCMSLIB00010134082 PEPMASS=441.037 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=MCE-DRUG NAME=Binimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134082 SCANS=4358 149.709625 19.023001 149.72525 9.031 165.069626 17.407 173.52774 10.295 285.071716 100.0 363.98996 10.816 379.001648 31.160999 441.037994 76.647003 END IONS BEGIN IONS TITLE=CCMSLIB00010134083 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134083 SCANS=4359 41.026134 0.29 41.038647 0.574 42.033905 63.972 43.041748 0.293 44.049541 2.32 54.033875 0.397 55.041668 0.613 56.049511 3.594 57.057354 0.49 58.065159 0.739 68.049477 0.709 69.044693 1.971 70.062805 0.4 70.065041 100.0 70.068375 0.869 70.0718 0.893 82.065086 0.779 83.060341 6.19 97.076012 1.809 98.083801 18.431 113.107239 62.238998 113.110924 0.433 113.115189 0.868 173.524796 1.503 173.530609 1.035 540.26239 3.026 END IONS BEGIN IONS TITLE=CCMSLIB00010134084 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134084 SCANS=4360 70.064888 93.567001 70.06929 1.664 70.0718 1.71 98.083611 9.028 113.107117 100.0 113.115189 1.663 173.524796 2.879 173.530609 1.982 540.26239 5.796 END IONS BEGIN IONS TITLE=CCMSLIB00010134085 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134085 SCANS=4361 70.064903 100.0 70.069374 1.757 70.0718 1.828 98.083626 9.649 113.107155 46.573002 173.530609 2.118 END IONS BEGIN IONS TITLE=CCMSLIB00010134086 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134086 SCANS=4362 113.107193 100.0 173.524673 12.428 540.26239 25.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134087 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134087 SCANS=4363 70.064873 75.334 70.069206 1.664 98.08358 5.755 113.107086 100.0 113.115189 1.663 173.524902 2.879 END IONS BEGIN IONS TITLE=CCMSLIB00010134093 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=MCE-DRUG NAME=prednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134093 SCANS=4369 43.017754 6.223 51.022957 1.112 53.038548 0.723 55.017719 1.595 55.05405 3.419 63.022911 1.278 65.038551 7.682 67.053963 4.732 69.033241 1.56 74.015099 1.084 75.022919 1.15 76.030716 1.088 77.038559 5.136 78.046349 3.048 79.054024 6.539 81.069649 4.3 83.049103 1.422 87.022888 1.674 89.038551 1.009 91.054123 21.775 93.069626 8.473 95.049042 5.861 95.085274 4.425 97.064445 2.086 98.015068 1.977 99.022865 1.022 101.059563 2.132 102.046333 1.839 103.054199 5.159 104.062004 4.556 105.044708 1.038 105.069702 10.74 107.049072 7.687 107.085236 6.134 109.064545 1.868 109.100868 2.297 111.022911 1.751 115.054192 5.845 117.069763 7.683 119.085403 16.447001 121.064583 37.198002 122.015045 0.842 123.022942 0.8 126.046349 3.825 128.062027 3.323 129.069794 4.41 130.077728 2.517 131.049118 12.482 131.085281 4.921 132.056946 17.136 133.06488 2.721 133.101089 2.841 135.080338 8.238 137.038513 0.717 139.054306 2.178 139.075272 1.795 141.069733 1.572 143.085281 5.138 145.064728 5.217 145.10112 5.579 147.080383 100.0 147.093948 1.519 149.096146 1.685 149.7155 4.793 149.718033 1.239 150.046402 7.063 151.054184 2.704 152.062042 21.559999 153.069855 2.998 155.08548 3.593 157.064865 3.761 158.072617 10.709 159.080444 8.36 161.096008 4.642 163.054276 4.021 163.075287 4.1 165.069992 1.116 165.090866 3.359 169.064941 2.237 171.080521 28.625 173.096161 31.254 173.520294 1.721 173.521957 1.941 173.525116 2.175 173.530853 1.6 174.046555 1.67 175.054443 1.103 176.062164 10.392 177.069962 3.216 178.077805 15.719 179.085663 5.774 181.064865 1.821 183.080597 0.903 185.096176 3.425 187.111801 2.201 190.077576 0.703 193.101395 1.874 195.08046 2.773 196.08847 1.912 197.096222 3.844 199.111694 3.455 205.10112 2.388 208.088669 5.735 209.096481 5.119 210.104706 2.529 211.112015 3.241 213.127762 1.46 221.096329 2.968 222.104355 3.487 223.11203 9.906 224.008514 2.116 224.120163 1.842 225.01619 4.575 225.127548 2.943 227.142654 1.41 233.096481 0.87 235.112091 2.256 237.127594 5.266 239.143372 4.904 241.158981 2.562 245.096283 0.987 247.112305 1.495 249.127655 3.913 251.143585 5.633 259.112 1.158 261.127533 0.895 263.143372 4.621 265.159119 8.396 266.166779 3.476 267.174866 4.933 274.135376 0.859 277.159271 4.17 279.139374 1.853 279.175018 8.722 283.169189 2.476 285.185181 1.366 289.159424 13.032 295.170074 2.588 297.185181 1.685 307.169922 15.894 325.180206 14.13 343.190674 28.407 361.201813 2.457 END IONS BEGIN IONS TITLE=CCMSLIB00010134094 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=MCE-DRUG NAME=prednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134094 SCANS=4370 43.017681 11.485 55.017616 2.945 55.053993 6.31 67.053917 8.734 69.033112 2.878 79.053856 12.069 81.069603 7.936 83.049103 2.625 91.053909 26.139999 93.069572 15.638 95.048882 6.295 95.085243 8.168 97.064445 3.849 101.059563 3.935 103.054237 2.52 105.069626 19.823 107.04879 2.578 107.085182 11.322 109.064545 3.448 109.100868 4.239 115.054161 3.489 117.069611 9.451 119.085251 24.104 121.064545 68.653999 128.062027 4.64 129.069641 5.872 131.085281 9.083 132.056686 5.742 133.06488 5.022 133.101089 5.244 135.080307 15.205 139.075272 3.313 141.069733 2.902 143.085251 9.483 145.064667 9.629 145.101135 10.296 147.080307 100.0 147.093948 2.804 149.096146 3.111 155.08548 6.631 157.065018 3.123 158.072617 14.713 159.080444 15.429 161.096008 8.567 163.075287 7.567 165.090866 6.199 171.080521 52.832001 173.096115 32.75 173.520294 3.176 173.522476 3.583 173.530853 2.952 178.077454 2.712 179.085632 3.578 185.096115 6.321 187.111801 4.063 193.101395 3.459 195.080322 5.118 196.08847 3.53 197.096207 7.094 199.111633 6.376 205.10112 4.408 208.08876 10.584 209.096603 9.447 210.104706 4.667 211.112 5.981 213.127762 2.695 221.096298 5.477 222.104385 6.437 223.112061 18.282 224.008514 3.905 224.120163 3.4 225.01619 8.444 225.127472 5.431 227.142654 2.603 235.112198 4.164 237.127563 9.719 239.143372 9.051 241.158981 4.728 247.112579 2.759 249.127686 7.221 251.143692 10.397 263.143372 8.528 265.159119 15.496 266.166748 6.415 267.174866 9.104 277.159271 7.696 279.139374 3.42 279.175049 16.099001 283.169189 4.57 285.185181 2.521 289.159454 24.052999 295.170074 4.776 297.185181 3.11 307.170013 29.334999 325.180298 26.08 343.190674 52.429001 361.201813 4.535 END IONS BEGIN IONS TITLE=CCMSLIB00010134095 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=MCE-DRUG NAME=prednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134095 SCANS=4371 43.017681 11.485 55.017616 2.945 55.053993 6.31 67.053917 8.734 69.033112 2.878 79.053856 12.069 81.069603 7.936 83.049103 2.625 91.053909 26.139999 93.069572 15.638 95.048882 6.295 95.085205 8.168 97.064445 3.849 103.054237 2.52 105.069626 19.823 107.04879 2.578 107.085175 11.322 109.064545 3.448 109.100853 4.239 115.054161 3.489 117.069611 9.451 119.085251 24.104 121.064552 68.653999 128.062027 4.64 129.069641 5.872 131.085281 9.083 132.056686 5.742 133.06488 5.022 133.101089 5.244 135.080276 15.205 141.069733 2.902 143.085251 9.483 145.064667 9.629 145.101074 10.296 147.080322 100.0 155.08548 6.631 157.065018 3.123 158.072617 14.713 159.080444 15.429 161.096085 8.129 163.075272 2.833 171.080521 52.832001 173.096176 30.875 173.522476 3.583 178.077454 2.712 179.085632 3.578 185.095947 6.321 187.112 2.819 193.101395 3.459 195.080322 5.118 196.08847 3.53 197.096329 7.094 205.10112 4.408 208.08876 10.584 209.096603 9.447 210.104706 4.667 211.111923 5.981 213.12851 2.545 221.096497 5.477 222.104385 6.437 223.112244 12.388 224.120163 3.4 225.127975 2.534 235.112076 4.164 237.127884 3.405 249.128647 2.757 251.143784 10.397 END IONS BEGIN IONS TITLE=CCMSLIB00010134096 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=MCE-DRUG NAME=prednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134096 SCANS=4372 107.085152 5.246 109.100731 3.816 121.064247 14.721 135.080109 8.572 147.080002 100.0 147.093948 4.225 149.095993 4.687 161.095627 10.084 163.074951 7.37 165.090729 7.979 171.080154 23.969 173.095779 38.84 173.520294 4.785 185.095856 3.963 187.111404 5.443 197.09581 6.857 199.111282 7.723 211.111343 6.745 213.12706 4.061 223.111465 20.393 224.008286 3.809 225.016006 12.723 225.126968 7.528 227.142654 3.922 237.127197 9.942 239.143082 10.121 241.158783 5.749 247.111572 4.156 249.127136 7.45 251.143402 5.007 263.14267 9.194 265.158752 22.743 266.166168 4.103 267.17453 10.653 277.158783 9.585 279.140259 4.985 279.174774 24.257 283.169189 6.886 285.185181 3.798 289.159119 27.348 295.169312 6.876 297.185181 4.685 307.169556 44.201 325.179871 39.294998 343.190247 78.998001 361.201813 6.833 END IONS BEGIN IONS TITLE=CCMSLIB00010134097 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=MCE-DRUG NAME=prednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134097 SCANS=4373 95.08532 3.871 101.059563 4.281 107.085243 4.484 109.100975 4.084 121.064728 16.25 135.080429 12.325 139.075272 3.604 145.101349 2.882 147.08049 100.0 149.096329 2.941 159.080475 3.905 161.096222 9.319 163.075516 8.232 165.090973 6.744 171.080704 32.626999 173.096313 35.626999 173.530853 3.212 185.096512 4.779 187.112015 4.42 197.096359 6.051 199.111908 6.937 211.112549 6.475 221.095978 3.591 223.112366 19.888 224.008667 4.248 225.016403 8.215 225.127716 5.908 235.112381 2.976 237.127716 10.573 239.143585 9.846 241.159149 5.143 247.113617 2.915 249.127701 7.856 263.14389 9.278 265.159485 16.858 266.166992 6.979 267.17514 9.904 277.159668 8.372 279.138489 3.721 279.175323 16.284 289.159698 26.166 295.170776 5.195 307.170624 23.003 325.181091 16.069 343.191406 32.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010134098 PEPMASS=371.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lornoxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134098 SCANS=4374 42.033875 1.174 44.049526 2.611 50.01516 1.082 51.022968 32.021999 52.018223 1.087 58.028645 0.512 67.041634 0.875 68.049461 0.1 68.979378 0.142 72.983963 0.485 78.033813 36.102001 78.036072 0.502 78.940369 0.089 79.020981 0.802 80.049469 0.36 94.052505 1.324 94.995033 0.142 95.048706 0.084 95.05368 0.129 95.060303 100.0 95.063095 1.393 95.066933 0.808 95.071198 0.567 95.074226 0.397 96.038139 0.096 96.041664 0.175 96.044373 54.441002 96.047264 0.73 96.050491 0.125 97.010696 0.203 98.048615 0.103 98.999565 0.164 100.951256 0.538 104.955933 0.769 105.044647 1.073 107.060287 0.353 108.002846 0.476 114.967163 0.204 116.956017 0.218 121.030197 0.107 121.033012 0.343 121.035797 0.973 121.039673 75.688004 121.045044 0.246 121.047844 0.54 121.059944 0.257 123.055237 2.765 124.021568 0.205 130.971283 0.169 135.013748 0.171 135.055298 0.298 136.08696 0.963 141.963974 0.12 142.971725 0.81 144.950989 0.869 148.050583 0.872 148.928146 0.553 149.034851 0.235 149.058411 0.901 149.716202 0.315 150.943695 0.603 152.016556 1.356 153.024338 0.372 156.974945 0.172 159.998306 0.183 162.06633 2.367 163.074219 0.451 164.08194 12.27 164.92308 0.289 169.982803 0.346 173.521271 0.215 173.524536 0.245 173.526489 0.277 176.92334 1.297 177.955017 1.236 186.985565 0.147 187.993439 2.083 188.045746 0.856 188.923325 0.084 192.918365 0.896 203.934586 0.845 233.94545 1.093 294.159607 0.238 308.026886 0.275 371.989532 2.011 END IONS BEGIN IONS TITLE=CCMSLIB00010134099 PEPMASS=371.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lornoxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134099 SCANS=4375 42.033764 1.917 44.049427 1.01 51.022842 1.03 58.028645 1.198 78.033707 3.073 79.020981 1.876 94.052361 0.9 95.060181 100.0 95.066757 1.891 95.071198 1.326 95.074226 0.929 96.044212 29.761 100.951256 1.259 104.955887 1.8 105.044464 0.66 107.060143 0.508 114.967163 0.477 121.039497 76.219002 121.047829 1.265 121.059944 0.603 123.055046 1.274 130.971283 0.395 136.087067 0.683 144.950958 2.035 148.05072 0.981 148.928146 1.295 149.034851 0.55 149.058456 0.636 150.943695 1.411 152.016541 0.916 156.974945 0.402 162.066376 5.541 163.074341 1.056 164.081985 19.641001 164.92308 0.678 173.520798 0.504 173.5271 0.649 176.92334 3.037 177.955017 2.893 187.99353 4.877 188.045822 0.857 192.918396 2.097 203.934586 1.979 233.94545 2.558 294.159607 0.558 308.026886 0.643 371.989532 4.708 END IONS BEGIN IONS TITLE=CCMSLIB00010134100 PEPMASS=371.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lornoxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134100 SCANS=4376 42.033783 2.066 44.049435 1.088 51.022842 1.11 58.028645 1.292 78.033707 3.312 79.021049 1.793 94.052361 0.97 95.060219 100.0 95.066666 1.767 95.071274 1.354 95.074226 0.935 96.04422 32.082001 100.951256 1.358 104.955887 1.94 105.044464 0.711 107.060226 0.547 114.967163 0.514 121.039513 73.681 121.047752 1.235 121.059944 0.65 123.055122 1.373 130.971283 0.426 144.950974 2.194 148.05072 1.058 148.928146 1.396 149.058456 0.686 150.943558 1.521 152.016632 0.452 156.974945 0.433 164.082016 0.981 164.92308 0.73 173.520493 0.543 176.92334 3.274 177.955231 0.688 192.91835 2.26 203.934402 1.132 END IONS BEGIN IONS TITLE=CCMSLIB00010134101 PEPMASS=371.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lornoxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134101 SCANS=4377 42.033703 0.566 44.049404 0.428 79.020958 1.876 95.060165 100.0 95.066803 1.891 95.071167 1.326 95.074203 0.929 96.04409 1.704 107.060059 0.489 121.03949 76.219002 121.047859 1.265 123.054871 0.578 136.087067 0.683 144.950943 1.55 149.034851 0.55 150.944138 0.457 152.016495 0.916 162.06636 5.541 163.074173 1.056 164.081985 15.426 173.521118 0.504 176.92334 1.269 177.954941 2.893 187.993484 4.877 188.045761 0.857 192.918472 1.607 203.934464 1.979 233.945557 2.558 371.989716 0.418 END IONS BEGIN IONS TITLE=CCMSLIB00010134102 PEPMASS=371.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lornoxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134102 SCANS=4378 79.02095 2.449 95.060165 100.0 95.066803 1.985 95.071136 1.34 95.074257 1.049 121.03949 72.585999 121.047897 1.156 144.950943 0.831 162.066406 4.924 163.074585 1.055 164.08197 26.632 173.5271 0.88 177.955154 0.797 187.993576 5.544 188.045898 0.941 203.935196 0.949 233.945328 2.91 294.159607 0.757 308.026886 0.872 371.989502 6.384 END IONS BEGIN IONS TITLE=CCMSLIB00010134103 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134103 SCANS=4379 41.038677 0.982 42.033913 4.267 44.049545 0.302 45.689816 0.114 47.779865 0.249 53.038647 0.245 54.033867 0.397 55.017963 0.047 55.054279 11.475 65.038597 2.122 66.046455 0.118 67.017853 0.572 67.041672 0.61 67.05423 2.554 68.025703 0.087 68.049469 6.123 69.031311 0.085 69.033478 13.38 69.035728 0.111 78.033905 0.075 79.054306 0.161 80.049461 0.51 81.033524 0.078 81.05732 0.209 82.065125 12.386 82.067474 0.077 89.03849 0.062 90.046394 0.058 91.041679 0.268 92.049461 0.106 94.065178 0.195 95.06041 0.09 95.073013 0.115 99.091728 0.186 100.075722 0.063 104.049431 0.071 106.052574 0.072 106.065193 0.198 107.060448 0.134 107.07296 0.7 108.044411 0.211 108.08075 0.087 110.055511 0.051 110.060036 10.803 110.064415 0.082 117.057281 0.11 119.060425 0.108 120.080788 0.155 121.076073 0.319 122.083878 0.161 123.067886 0.091 123.091705 0.229 124.075706 0.206 125.070969 0.729 132.068375 0.065 132.080795 0.136 133.088684 0.091 135.05542 0.172 146.096512 0.046 148.112122 0.843 149.071045 0.26 149.690002 0.052 149.697296 0.066 149.700775 0.067 149.704407 0.094 149.708267 0.149 149.712051 0.176 149.716095 0.257 149.719009 0.178 149.723633 0.142 149.727524 0.107 149.730728 0.076 149.734802 0.047 149.749878 0.048 150.078812 2.034 161.071075 0.2 163.0867 1.606 163.123077 2.509 167.081635 0.113 173.107452 0.069 173.518112 0.137 173.521454 0.142 173.523941 0.182 173.526276 0.107 173.528931 0.11 175.086746 0.047 189.102921 0.057 191.065765 0.099 191.077148 0.27 191.085526 0.2 191.090454 0.066 191.099091 0.124 191.102066 0.076 191.104752 0.248 191.107697 0.553 191.109924 0.278 191.117996 100.0 191.126083 0.377 191.128296 0.68 191.131989 0.179 191.134155 0.167 191.139801 0.056 191.149612 0.199 191.158997 0.304 191.17067 0.132 192.121674 0.058 411.219208 5.647 END IONS BEGIN IONS TITLE=CCMSLIB00010134104 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134104 SCANS=4380 45.689816 0.27 47.78051 0.261 67.05397 0.333 68.049156 0.368 69.033226 2.162 82.064911 1.834 110.059822 4.714 148.112061 0.528 163.086624 0.472 163.123184 0.833 173.518112 0.325 173.521118 0.339 173.523163 0.414 173.528931 0.261 191.065765 0.236 191.077148 0.643 191.085526 0.476 191.117981 100.0 191.133102 0.397 191.149612 0.474 191.158997 0.722 191.17067 0.313 411.219208 13.429 END IONS BEGIN IONS TITLE=CCMSLIB00010134105 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134105 SCANS=4381 67.05397 0.36 68.049156 0.397 69.033218 2.338 82.064911 1.982 110.05983 5.097 148.112061 0.571 163.086624 0.511 163.123184 0.9 173.518372 0.303 173.528931 0.283 191.065765 0.255 191.077057 0.584 191.085526 0.514 191.117996 100.0 191.149445 0.387 191.159088 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010134106 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134106 SCANS=4382 45.689816 1.087 173.523163 1.667 191.11792 100.0 191.133102 1.598 411.219208 54.026001 END IONS BEGIN IONS TITLE=CCMSLIB00010134107 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134107 SCANS=4383 47.78051 0.261 69.033287 0.244 110.059753 0.448 173.517899 0.325 173.521118 0.339 191.07724 0.643 191.117981 100.0 191.149734 0.474 191.158905 0.63 191.17067 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010134108 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134108 SCANS=4384 67.05397 0.36 68.049156 0.397 69.033218 2.338 82.064911 1.982 110.05983 5.097 148.112061 0.571 163.086563 0.511 163.123306 0.9 173.528931 0.283 191.065765 0.255 191.077057 0.584 191.085526 0.514 191.118011 100.0 191.149445 0.387 191.159088 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010134109 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134109 SCANS=4385 45.689831 1.087 173.524094 1.667 191.118011 100.0 411.219574 45.012001 END IONS BEGIN IONS TITLE=CCMSLIB00010134110 PEPMASS=411.219 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=MCE-DRUG NAME=risperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134110 SCANS=4386 47.78051 0.261 69.033287 0.244 110.059753 0.448 173.517899 0.325 191.07724 0.643 191.117981 100.0 191.149734 0.474 191.158905 0.63 191.17067 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010134111 PEPMASS=426.169 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=MCE-DRUG NAME=domperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134111 SCANS=4387 41.038685 0.623 43.771816 0.252 47.350746 0.186 51.02298 2.187 53.038631 0.139 55.054234 0.149 63.022945 0.184 64.018166 0.102 64.030762 0.077 65.038574 29.032 65.041161 0.148 66.033875 0.098 70.065094 0.08 75.022957 0.107 77.038559 1.78 78.033905 0.082 79.041695 0.18 80.049515 0.097 81.033554 0.08 84.080627 0.315 90.033806 0.535 91.041641 0.368 92.045967 0.114 92.049469 24.094999 92.052177 0.271 95.049133 2.418 98.096313 0.54 102.033821 0.132 104.049599 0.102 105.044746 0.364 106.028824 0.181 106.05262 1.532 107.060417 0.264 110.060059 0.677 117.057266 0.073 118.052582 0.356 118.065239 0.187 119.051704 0.097 119.055321 0.483 119.060379 77.889999 119.062851 1.03 119.065163 0.716 119.067802 0.199 119.070152 0.116 120.044365 0.121 130.039963 0.142 130.065384 0.079 131.060501 1.095 132.068314 0.931 132.080933 0.088 133.03981 0.084 133.076126 0.201 134.047531 1.808 135.055389 0.41 147.027649 0.299 147.045593 0.163 147.048462 0.448 147.055313 74.580002 147.062225 0.611 147.066132 0.096 147.077057 0.393 147.082596 0.4 147.091476 0.308 149.71579 0.345 149.718002 0.079 159.055389 0.14 160.063339 0.186 172.062866 0.17 173.522308 0.256 173.525711 0.267 175.051163 0.369 175.05838 0.305 175.067978 0.098 175.070023 0.088 175.077927 0.675 175.086807 100.0 175.095901 0.585 175.098358 0.293 175.100784 0.123 175.115555 0.271 175.122482 0.397 207.032318 0.414 235.063675 1.076 252.090759 0.308 426.169952 7.092 END IONS BEGIN IONS TITLE=CCMSLIB00010134112 PEPMASS=426.169 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=MCE-DRUG NAME=domperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134112 SCANS=4388 47.350746 0.356 84.080627 0.602 98.096191 0.749 119.060211 15.766 134.047348 0.592 147.027649 0.572 147.055267 92.906998 147.077057 0.752 147.082596 0.766 147.09108 0.484 172.062866 0.325 173.5215 0.48 173.526001 0.511 175.051163 0.705 175.05838 0.584 175.086868 100.0 175.115555 0.519 175.122482 0.759 207.032364 0.792 235.063889 0.865 252.090759 0.589 426.169952 13.568 END IONS BEGIN IONS TITLE=CCMSLIB00010134113 PEPMASS=426.169 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=MCE-DRUG NAME=domperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134113 SCANS=4389 84.080673 0.639 98.096146 0.703 119.060204 16.969999 134.047348 0.637 147.027649 0.615 147.055237 100.0 147.077057 0.809 147.08255 0.824 147.09108 0.521 172.062866 0.349 173.521988 0.517 175.086807 47.506001 175.122498 0.379 207.032166 0.852 235.063324 0.373 END IONS BEGIN IONS TITLE=CCMSLIB00010134114 PEPMASS=426.169 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=MCE-DRUG NAME=domperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134114 SCANS=4390 47.350746 2.397 147.055588 2.418 173.526001 3.434 175.086868 100.0 426.169861 91.238998 END IONS BEGIN IONS TITLE=CCMSLIB00010134115 PEPMASS=426.169 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=MCE-DRUG NAME=domperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134115 SCANS=4391 84.080582 0.602 98.09623 0.749 119.060242 2.127 147.055313 47.014999 147.082672 0.402 173.520905 0.399 175.051163 0.705 175.05838 0.584 175.086884 100.0 175.115555 0.519 175.122482 0.759 207.032669 0.518 235.064117 0.865 252.090759 0.589 426.17337 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010134121 PEPMASS=400.128 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=MCE-DRUG NAME=VT-464 (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1 INCHIAUX=ZBRAJOQFSNYJMF-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134121 SCANS=4397 42.033947 1.844 44.049648 1.442 58.065002 1.908 67.054344 2.047 70.065193 1.45 72.080505 15.148 94.065193 3.585 111.026466 3.267 141.070053 0.615 146.059235 0.885 149.708618 0.652 149.71106 0.592 149.713409 1.946 149.716309 2.449 149.719147 1.848 149.722122 0.674 149.725464 0.389 149.727509 0.533 152.061996 0.652 153.069885 1.966 156.080978 0.979 165.070099 3.315 166.078033 2.402 167.08577 1.804 173.522125 1.243 173.524918 1.414 173.527939 1.116 176.062149 0.743 177.070084 1.64 178.078278 2.103 179.08638 1.574 181.064789 0.994 181.088852 0.536 181.101425 4.047 183.061417 1.139 183.092712 0.884 189.069992 1.345 190.065125 0.54 190.078293 1.85 191.073059 1.226 191.085861 6.759 192.080933 0.744 193.064606 0.409 193.088806 4.382 194.05278 0.578 194.072678 0.744 194.075363 1.314 194.096725 31.028 195.080856 2.341 196.068878 5.81 197.077072 1.121 201.05751 0.418 202.065338 0.63 203.050644 3.233 203.086121 2.392 204.081207 6.851 205.088974 7.964 206.096695 4.274 207.10463 0.737 208.08699 1.313 208.112595 1.9 209.096298 3.839 209.119812 1.072 210.091064 1.904 211.092178 0.389 214.06543 0.566 216.081055 1.048 217.088898 0.823 218.09697 3.228 219.08107 3.657 219.104553 1.542 220.068634 1.999 220.071854 1.589 220.076019 1.794 220.112381 5.072 221.063934 1.309 221.076096 0.531 221.083191 3.43 221.120331 5.352 222.071533 4.967 222.092072 30.327999 223.079666 1.885 228.058365 2.1 229.054276 1.127 231.062286 1.695 236.107285 1.578 237.115845 1.364 238.086487 2.208 238.102615 5.228 240.082794 1.762 242.073471 1.618 245.077713 6.005 259.092926 2.776 260.0896 3.544 260.101196 0.716 267.08136 1.12 268.077667 8.62 269.085236 17.532 270.072906 0.467 270.076202 0.845 270.087585 0.833 271.080933 0.545 272.088928 4.342 286.104309 8.089 287.112061 6.542 288.083771 17.034 289.091553 2.157 314.099152 1.106 327.100586 8.437 337.084808 2.084 338.080109 6.007 339.087769 15.843 353.151367 1.109 354.111206 100.0 370.168274 1.05 385.177246 1.273 END IONS BEGIN IONS TITLE=CCMSLIB00010134122 PEPMASS=400.128 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=MCE-DRUG NAME=VT-464 (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1 INCHIAUX=ZBRAJOQFSNYJMF-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134122 SCANS=4398 42.033947 1.844 44.049648 1.442 58.065002 1.908 67.054344 2.047 70.065193 1.45 72.080505 15.148 94.065193 3.585 111.026466 3.267 146.059235 0.885 153.069885 1.966 156.080978 0.979 165.07016 3.315 166.078217 2.402 167.08577 1.804 173.524399 1.062 173.52829 1.116 177.070129 1.64 178.078278 2.103 179.08638 1.574 181.064819 0.994 181.101456 4.047 183.061417 1.139 183.092712 0.884 190.078293 1.85 191.085861 6.759 193.088852 4.382 194.075363 1.314 194.096756 31.028 195.081024 2.341 196.068939 5.81 197.077072 1.121 203.05072 3.233 203.086121 2.392 204.081421 6.851 205.089096 7.964 206.096695 4.274 208.08699 1.313 208.112625 1.9 209.096252 3.839 209.119812 1.072 210.090958 1.904 218.097244 3.228 219.081207 3.657 219.10463 1.212 220.071854 1.589 220.112411 5.072 221.083084 3.43 221.120316 5.352 222.071304 4.368 222.092072 30.327999 223.079666 1.885 228.058365 2.1 229.054276 1.127 231.062286 1.695 236.107346 1.578 237.115845 1.364 238.086487 2.208 238.102615 5.228 240.082794 1.762 242.073471 1.618 245.077744 6.005 259.092804 2.776 260.089752 3.544 267.08136 1.12 268.077667 8.62 269.085236 17.532 270.076202 0.845 270.087585 0.833 272.08905 4.342 286.104279 8.089 287.112 6.542 288.083771 17.034 289.091553 2.157 314.099152 1.106 327.100586 8.437 337.084808 2.084 338.08017 6.007 339.087982 10.777 353.151367 1.109 354.111206 100.0 370.168274 1.05 385.177246 1.273 END IONS BEGIN IONS TITLE=CCMSLIB00010134123 PEPMASS=400.128 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=MCE-DRUG NAME=VT-464 (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1 INCHIAUX=ZBRAJOQFSNYJMF-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134123 SCANS=4399 42.033947 5.944 44.049648 4.647 58.065216 6.149 67.054344 6.597 70.065193 4.674 72.080811 26.003 94.065269 11.553 111.026466 10.53 153.069885 6.335 156.080978 3.156 165.07016 10.683 166.078217 7.743 167.08577 5.813 177.070129 5.286 178.078278 6.777 179.08638 5.073 181.064819 3.204 181.101456 13.044 183.061417 3.672 183.092712 2.849 190.078293 5.963 191.085861 21.785 193.088852 14.123 194.075363 4.236 194.096756 100.0 195.081024 7.545 196.068939 18.726 197.077072 3.613 203.05072 10.418 203.086121 7.709 204.081421 22.079 205.089096 25.667999 206.096695 13.774 208.08699 4.232 208.112625 6.125 209.096252 12.373 209.119812 3.456 210.090958 6.137 218.096954 10.403 219.081207 11.787 219.10463 3.905 220.071854 5.121 220.112885 12.554 221.083084 11.053 221.120453 17.249001 222.071304 14.077 222.092072 97.744003 223.079666 6.074 228.058365 6.769 229.054276 3.634 231.062286 5.462 236.107346 5.085 237.115845 4.397 238.086487 7.118 240.082794 5.679 242.073471 5.215 245.077744 19.351999 259.092773 6.743 260.089752 11.422 268.077667 27.781 269.085236 56.505001 270.076202 2.722 272.08905 13.994 286.10434 26.069 287.112213 8.11 288.083771 54.900002 289.091553 6.952 338.08017 19.361 339.087799 17.983 353.151367 3.575 END IONS BEGIN IONS TITLE=CCMSLIB00010134124 PEPMASS=400.128 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=MCE-DRUG NAME=VT-464 (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1 INCHIAUX=ZBRAJOQFSNYJMF-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134124 SCANS=4400 58.064766 1.168 72.080406 11.48 173.52829 1.116 220.112335 1.93 238.102676 1.845 267.080841 0.979 286.104156 1.559 287.111755 2.515 327.100403 6.797 337.084747 1.031 339.088104 4.073 354.111176 100.0 370.168274 1.05 385.176392 1.2 END IONS BEGIN IONS TITLE=CCMSLIB00010134125 PEPMASS=400.128 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=MCE-DRUG NAME=VT-464 (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1 INCHIAUX=ZBRAJOQFSNYJMF-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134125 SCANS=4401 58.064899 1.56 72.080421 17.384001 94.064911 1.144 146.059235 1.016 173.524399 1.218 218.098404 0.92 220.112061 5.821 221.11969 1.295 238.1026 6.0 259.092804 3.185 267.081818 1.285 270.087585 0.956 286.104187 2.973 287.112 7.508 314.099152 1.269 327.100739 9.683 337.084839 2.391 339.088043 12.368 354.111267 100.0 385.17804 1.461 END IONS BEGIN IONS TITLE=CCMSLIB00010134126 PEPMASS=402.11 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=MCE-DRUG NAME=Flavopiridol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@H](O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 INCHIAUX=BIIVYFLTOXDAOV-YVEFUNNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134126 SCANS=4402 41.038631 0.442 42.033752 18.094999 42.035831 0.953 43.054153 0.526 44.049412 26.634001 44.051651 1.338 44.677525 0.763 44.679996 0.696 58.06498 0.675 70.056236 0.636 70.064987 100.0 70.069275 3.076 70.071472 2.292 70.074074 0.892 71.048935 2.079 80.049477 0.517 81.057281 0.502 84.080559 0.897 94.064964 2.138 95.049156 0.357 96.080696 4.923 112.075699 0.537 114.091354 8.962 123.043945 0.411 131.049271 0.507 137.015091 0.467 138.994186 4.506 149.713089 0.537 149.716034 1.319 149.718552 0.268 159.044174 0.443 162.994186 0.87 163.038681 1.247 165.017914 1.239 165.054886 0.267 173.521469 0.254 173.524582 0.73 173.529434 0.648 177.018097 0.865 177.05452 2.867 183.028717 0.455 187.038879 0.985 189.070114 0.418 191.033768 2.1 205.049423 2.572 222.112854 3.665 248.092041 3.745 285.031677 0.699 289.026154 0.559 298.03775 0.414 299.046692 0.606 301.02652 2.348 313.025116 0.906 313.065033 0.479 323.047058 0.406 326.03476 1.905 327.041687 1.776 341.00943 0.432 341.057648 37.220001 341.069916 0.247 356.117462 0.624 384.100403 3.735 402.110596 44.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010134127 PEPMASS=402.11 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=MCE-DRUG NAME=Flavopiridol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@H](O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 INCHIAUX=BIIVYFLTOXDAOV-YVEFUNNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134127 SCANS=4403 41.038624 0.442 42.033737 18.094999 42.035831 0.953 43.054066 0.526 44.049404 26.634001 44.051651 1.338 44.677525 0.763 44.679996 0.696 58.064842 0.675 70.056236 0.636 70.06498 100.0 70.069275 3.076 70.071472 2.292 70.074074 0.892 71.048836 2.079 84.080559 0.897 94.064911 2.138 96.08062 4.923 112.075699 0.537 114.091339 8.962 131.049271 0.507 137.015091 0.467 138.994186 4.506 159.044174 0.443 162.994186 0.87 163.038681 1.247 165.017914 1.239 173.524033 0.527 173.529434 0.648 177.018097 0.865 177.05452 2.867 183.028717 0.455 187.038879 0.985 191.033737 2.1 205.049423 2.572 222.112991 3.4 248.092102 3.745 285.031677 0.699 289.026154 0.559 298.03775 0.414 299.046692 0.606 301.02652 2.348 313.025116 0.906 313.065033 0.479 323.047058 0.406 326.03476 1.905 327.041687 1.776 341.00943 0.432 341.057739 37.220001 356.117462 0.624 384.100403 3.735 402.110596 44.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010134128 PEPMASS=402.11 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=MCE-DRUG NAME=Flavopiridol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@H](O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 INCHIAUX=BIIVYFLTOXDAOV-YVEFUNNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134128 SCANS=4404 41.038624 0.47 42.033672 19.25 42.035831 1.014 42.036823 0.658 43.054066 0.559 44.049309 28.333 44.051651 1.423 44.052631 0.91 58.064842 0.718 70.064774 100.0 70.069275 3.272 70.071472 2.438 70.073914 0.949 71.048744 2.212 84.080437 0.954 94.064743 2.274 96.080353 4.404 114.090988 2.856 131.049271 0.539 137.015091 0.497 138.994186 4.793 159.044174 0.471 162.994186 0.926 163.038681 1.327 165.017914 1.318 173.524033 0.561 177.018097 0.921 177.05452 3.05 183.028717 0.484 187.038879 1.048 191.033737 2.234 205.049423 2.736 285.031677 0.743 289.026154 0.595 298.03775 0.441 299.046692 0.645 301.026672 2.498 313.025116 0.964 313.065033 0.51 323.047058 0.431 326.03476 2.026 341.00943 0.46 341.057617 13.543 END IONS BEGIN IONS TITLE=CCMSLIB00010134129 PEPMASS=402.11 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=MCE-DRUG NAME=Flavopiridol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@H](O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 INCHIAUX=BIIVYFLTOXDAOV-YVEFUNNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134129 SCANS=4405 42.034 4.406 44.049633 11.245 70.056236 0.636 70.065208 100.0 70.074287 0.694 71.049202 0.524 84.080788 0.5 94.065331 0.873 96.080894 4.923 112.075699 0.537 114.091537 8.962 173.529434 0.648 222.11322 3.4 248.092361 3.745 301.026184 0.951 327.041962 1.776 341.057892 37.220001 384.101105 3.131 402.110809 10.687 END IONS BEGIN IONS TITLE=CCMSLIB00010134130 PEPMASS=402.11 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=MCE-DRUG NAME=Flavopiridol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@H](O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 INCHIAUX=BIIVYFLTOXDAOV-YVEFUNNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134130 SCANS=4406 42.033726 1.858 44.049362 4.925 44.677525 1.706 44.679996 1.556 70.06485 65.273003 70.069267 1.388 96.08046 3.503 114.091057 6.788 222.112625 4.86 248.091492 3.568 327.041016 1.573 341.057495 37.785 356.117462 1.397 384.099823 8.355 402.110535 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134131 PEPMASS=219.113 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=MCE-DRUG NAME=1-Methyl-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 INCHI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=ZADWXFSZEAPBJS-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134131 SCANS=4407 42.033909 1.177 44.979446 0.317 45.987247 0.926 46.995064 0.173 49.010761 0.161 50.522243 0.194 51.023029 0.227 55.018002 0.106 60.986519 0.481 61.010647 1.844 62.929104 0.168 63.006489 0.195 63.022968 0.421 64.030792 0.72 65.03862 6.232 74.023514 0.246 75.022903 0.111 77.038612 0.471 78.033859 0.351 78.997086 0.608 79.054253 0.264 80.049477 0.104 89.038612 9.734 90.046448 8.272 91.054268 21.555 91.056961 0.247 95.049194 0.573 96.044357 0.332 97.007515 0.605 99.003334 0.111 102.046471 0.225 103.054291 0.555 105.069946 1.058 113.038704 0.188 114.046494 0.323 115.054306 21.655001 115.056534 0.192 115.059029 0.178 116.049561 0.835 116.062141 3.431 117.052444 0.128 117.057381 28.68 117.05957 0.5 117.062202 0.219 117.069939 2.139 118.065323 0.179 119.049255 0.125 126.046562 0.098 127.054314 0.388 128.049622 0.953 128.062149 3.504 129.044861 0.147 129.057419 0.495 129.069977 3.579 130.065247 3.634 131.073074 4.942 131.085709 0.375 132.075012 0.429 132.080872 56.353001 132.08313 0.737 132.086746 0.427 133.064835 0.107 139.054367 0.379 140.049637 0.83 140.996368 0.44 141.057434 3.015 141.070068 0.299 142.065277 6.943 143.069794 0.11 143.073105 18.299 143.983292 0.878 144.080948 3.46 145.064911 0.632 146.060181 0.391 146.096603 1.028 149.702271 0.149 149.708374 0.246 149.713409 0.107 149.71582 0.421 149.718063 0.102 149.722244 0.226 149.72908 0.187 154.065277 2.875 155.060486 0.257 155.073105 1.222 156.080948 20.705 156.088379 0.114 157.011353 0.335 157.081085 0.241 157.08876 33.342999 157.096329 0.183 158.060242 1.083 158.083862 0.25 158.088867 0.124 158.093826 0.244 158.096588 20.396 158.104218 0.155 159.006851 4.482 160.068985 0.285 160.075867 54.544998 160.083664 0.43 160.0914 0.172 166.065384 0.631 167.073212 0.39 169.052689 0.471 170.060272 0.226 173.107697 1.019 173.518539 0.181 173.523163 0.18 174.091766 0.294 182.060379 0.072 183.068115 0.541 184.076035 9.629 184.080902 0.104 187.063141 0.128 200.999786 0.288 202.042236 0.453 202.051468 0.294 202.072037 0.297 202.075287 0.538 202.086578 100.0 202.095551 0.51 202.097595 0.836 202.130463 0.389 202.143265 0.167 219.01059 2.026 219.11319 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010134132 PEPMASS=219.113 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=MCE-DRUG NAME=1-Methyl-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 INCHI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=ZADWXFSZEAPBJS-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134132 SCANS=4408 42.033787 0.85 45.987122 0.751 50.522667 0.289 61.010517 2.892 74.023514 0.386 91.054092 5.114 96.044022 0.328 97.007423 0.949 103.054466 0.352 105.069946 0.604 115.054176 7.761 116.062119 1.075 117.057281 11.759 117.069588 1.084 128.049957 0.376 128.061996 0.988 129.070007 1.991 130.065216 1.774 131.073059 3.861 132.080872 25.431999 140.996689 0.38 141.057343 0.671 142.065231 1.746 143.07312 12.402 143.98317 1.006 144.080948 5.425 145.064575 0.391 146.060272 0.34 146.096588 1.612 154.06514 0.746 155.073196 0.651 156.081009 7.638 157.011353 0.526 157.088852 19.209 158.060226 0.392 158.083862 0.391 158.096664 7.854 159.006851 4.309 160.075943 21.386999 160.0914 0.269 169.052902 0.485 173.107697 1.599 173.518539 0.284 183.067749 0.375 184.076248 2.886 200.999832 0.451 202.042236 0.71 202.051468 0.461 202.086655 100.0 202.130463 0.61 202.143265 0.262 219.01059 3.178 219.11319 0.764 END IONS BEGIN IONS TITLE=CCMSLIB00010134133 PEPMASS=219.113 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=MCE-DRUG NAME=1-Methyl-L-tryptophan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 INCHI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=ZADWXFSZEAPBJS-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134133 SCANS=4409 42.033787 3.343 45.987122 2.953 61.01049 11.372 74.023514 1.517 91.054092 20.108999 96.044022 1.29 97.007423 3.73 103.054466 1.385 105.069946 2.375 115.054176 30.514999 116.062119 4.226 117.057281 46.236 117.069588 4.261 128.049957 1.477 128.061996 3.884 129.070007 7.827 130.065216 6.975 131.073059 15.182 132.080856 100.0 141.057343 2.637 142.065231 6.867 143.07312 48.764999 143.98317 3.957 144.080917 21.333 145.064575 1.537 146.060272 1.338 146.096558 6.339 154.06514 2.932 155.073196 2.56 156.081009 30.032 157.088852 75.530998 158.083862 1.539 158.096695 11.477 159.007507 2.529 160.076019 14.527 169.052902 1.906 183.067749 1.475 184.076324 9.097 END IONS BEGIN IONS TITLE=CCMSLIB00010134134 PEPMASS=219.113 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=MCE-DRUG NAME=1-Methyl-L-tryptophan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 INCHI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=ZADWXFSZEAPBJS-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134134 SCANS=4410 50.522667 0.289 61.010567 0.35 132.081055 0.369 140.996689 0.38 144.081009 0.392 157.011169 0.342 158.096527 3.296 159.006729 2.761 160.075882 8.766 160.0914 0.269 173.107574 1.054 173.518539 0.284 184.076233 1.146 200.999802 0.407 202.042114 0.71 202.051468 0.461 202.086655 100.0 202.130524 0.61 202.143265 0.262 219.010574 3.178 219.11319 0.764 END IONS BEGIN IONS TITLE=CCMSLIB00010134135 PEPMASS=219.113 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=MCE-DRUG NAME=1-Methyl-L-tryptophan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 INCHI=InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=ZADWXFSZEAPBJS-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134135 SCANS=4411 61.010647 0.626 132.080963 1.661 144.081131 0.996 146.096649 0.992 157.011475 0.667 157.08905 0.717 158.060226 0.498 158.09671 9.964 159.006821 5.466 160.075943 27.132 173.107773 2.028 184.076187 3.661 200.999847 0.572 202.042404 0.642 202.086655 100.0 202.130402 0.745 219.01062 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010134136 PEPMASS=238.093 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=MCE-DRUG NAME=Biopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134136 SCANS=4412 40.018295 0.832 41.038681 0.48 42.033924 2.178 43.017883 7.237 43.029156 3.183 45.033375 0.898 52.018253 1.597 53.026077 4.032 53.038593 2.897 54.033894 5.523 55.017876 0.813 55.029148 1.061 55.041718 1.381 56.049538 2.134 58.028809 0.357 61.010555 1.9 62.018288 1.003 65.013458 1.125 66.021271 0.756 66.033867 1.955 67.029091 7.713 67.041687 0.399 68.013092 0.399 68.024307 2.471 68.036903 1.5 68.049461 3.945 69.008377 1.557 69.044701 3.623 70.039986 0.309 77.013458 1.038 78.021301 3.453 78.033859 3.003 79.029106 3.467 80.036919 7.47 80.049362 5.97 81.044754 14.234 82.028816 0.52 82.039993 0.455 82.052582 2.023 83.06041 1.517 84.055664 0.592 85.039627 0.587 86.03495 0.344 91.029137 2.055 92.02433 2.687 92.036972 0.488 93.032181 1.789 93.044746 2.554 94.039993 2.582 94.052582 0.496 95.024033 0.951 95.047844 3.124 95.060364 5.068 96.031845 1.111 96.044395 2.043 96.055603 1.702 97.039688 2.575 97.076141 0.31 105.032181 3.414 105.044701 4.336 106.040031 18.473 106.05265 0.325 107.024002 0.574 107.047829 6.524 107.060379 1.382 108.044426 1.563 108.055656 28.049999 109.039703 0.58 109.063438 2.093 110.071342 1.233 111.055428 0.346 112.05056 9.526 118.040054 0.47 118.052406 0.677 119.024208 0.298 119.035301 0.596 119.047791 0.563 120.043121 2.678 120.055656 3.207 121.039742 0.593 121.050827 1.569 121.063469 0.404 122.034935 6.734 122.071297 9.34 123.042694 2.253 123.054886 0.613 123.066605 0.347 124.050568 27.179001 124.087013 0.611 125.034515 0.452 125.058456 1.053 126.066238 0.735 127.050194 0.366 130.039963 5.546 132.043137 4.67 132.05542 1.716 133.039581 0.907 133.050964 11.377 134.035019 0.39 134.058777 5.618 134.071442 0.325 135.030212 0.322 135.042847 0.71 135.055389 0.3 135.066559 4.134 136.038086 0.511 136.050674 2.65 137.045883 3.762 139.0616 0.426 140.045456 3.997 141.065918 0.563 145.051041 0.455 146.058823 0.608 147.030273 0.814 147.053986 0.387 147.06662 8.337 148.03804 2.764 149.045868 12.082 149.082306 3.996 149.714096 0.797 149.716034 1.083 149.71843 0.326 150.053711 4.276 150.06633 2.042 151.050308 0.309 151.061554 12.689 152.04567 0.676 152.082092 0.301 153.053329 0.885 154.061234 0.697 157.050888 1.788 159.066681 1.002 160.050659 0.629 160.061935 1.638 161.04599 5.605 163.04895 0.382 163.061569 0.674 164.05687 2.447 164.093399 0.653 165.040756 1.268 165.064682 8.996 165.077377 11.662 166.072479 1.845 167.056549 0.649 168.077133 0.314 173.52153 0.623 173.524139 0.62 174.077667 0.886 174.952072 1.444 175.061707 2.109 176.057083 1.203 177.040878 0.839 177.06012 0.344 177.064819 34.855 177.077377 4.746 177.091446 0.336 178.048904 1.733 178.062653 0.74 178.072617 100.0 178.081589 0.607 179.056625 2.855 185.046127 2.384 190.072647 2.647 191.056732 0.265 191.080444 4.48 192.051865 2.157 192.078049 0.397 192.088242 68.325996 192.962402 2.432 193.059647 12.739 193.072311 11.041 193.96991 1.19 194.06749 67.039001 194.077606 0.402 194.088562 0.514 195.075272 0.543 202.072708 7.995 202.093231 0.566 203.05658 0.803 205.122772 1.58 220.070419 0.605 220.083405 86.495003 220.146591 1.702 221.067444 3.25 238.094025 71.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010134137 PEPMASS=238.093 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=MCE-DRUG NAME=Biopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134137 SCANS=4413 43.017769 8.905 43.028976 1.573 45.033375 1.258 53.038391 2.231 61.010525 2.661 62.018288 1.406 67.028885 2.406 68.02404 2.164 68.049194 1.273 69.044418 0.978 80.049179 8.362 81.04451 2.104 92.024155 1.78 93.044586 1.195 94.039757 1.311 95.047951 0.984 95.060158 2.291 96.04435 1.593 96.055435 1.661 105.031853 1.236 105.044571 6.073 106.039749 3.001 107.04763 5.398 107.060265 1.936 108.044289 1.079 108.055435 8.283 109.063194 2.807 112.050362 2.415 118.052155 0.948 120.042992 1.156 120.055565 2.646 121.050522 1.855 122.03479 2.47 122.071091 4.339 123.042564 3.155 123.05423 0.859 124.050446 15.763 130.039886 7.768 132.043015 3.296 132.055298 2.403 133.039337 1.27 133.050781 3.891 134.058594 5.443 135.066315 2.814 136.050613 1.045 137.045975 2.091 140.04538 5.599 147.066544 4.759 148.037979 3.389 149.045792 6.199 149.082214 1.351 150.053589 5.99 150.06636 0.883 151.061478 7.287 153.053238 1.239 157.050797 2.504 159.066788 1.404 160.050461 0.881 161.046143 1.821 164.05687 3.427 165.040558 1.776 165.064514 5.187 165.077713 4.38 166.072296 0.968 173.520737 0.872 174.952133 2.023 175.061691 1.917 176.057312 1.568 177.064819 18.841999 178.048996 2.427 178.072678 52.368999 179.056564 1.726 185.046173 2.787 190.072769 3.708 191.080521 3.8 192.05188 3.022 192.088379 32.832001 192.962402 3.406 193.059418 9.024 193.072632 6.068 193.96991 1.667 194.067596 41.132 194.088562 0.72 195.075211 0.761 202.072784 11.199 202.093231 0.793 203.056473 1.125 205.122787 2.213 220.083557 64.291 220.146942 2.385 221.067474 4.552 238.094025 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134138 PEPMASS=238.093 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=MCE-DRUG NAME=Biopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134138 SCANS=4414 43.017727 48.206001 43.028976 8.513 45.033375 6.813 53.038391 12.079 61.010517 14.406 62.018288 7.609 67.028885 13.023 68.02404 11.715 68.049194 6.89 69.044418 5.293 80.049179 45.269001 81.04451 11.39 92.024155 9.638 93.044586 6.469 94.039757 7.099 95.047951 5.329 95.060158 12.403 96.04435 8.625 96.055435 8.992 105.031853 6.692 105.044571 32.875 106.039749 16.247999 107.04763 29.224001 107.060265 10.479 108.044289 5.839 108.055397 44.838001 109.063194 15.196 112.050362 13.073 118.052155 5.134 120.042992 6.257 120.055565 14.324 121.050522 10.043 122.03479 13.372 122.071091 23.486 123.042564 17.080999 123.05423 4.649 124.05043 85.333 130.039886 42.053001 132.043015 17.843 132.055298 13.008 133.039337 6.876 133.050781 21.063 134.058594 29.466999 135.066315 15.236 136.050613 5.657 137.045975 11.318 140.04538 30.309 147.066483 25.761 148.037979 18.344 149.045761 33.556 149.082214 7.312 150.053589 32.425999 150.06636 4.781 151.061447 39.445 153.053238 6.707 157.050797 13.557 159.066788 7.598 160.05011 4.615 161.046143 9.858 164.056824 18.554001 165.040558 9.612 165.064499 28.080999 165.077789 23.709 175.061905 7.721 176.057495 8.486 177.064804 100.0 178.048996 13.138 178.072632 45.827999 179.056396 8.883 185.046265 11.62 190.072769 20.073 191.080704 20.568001 192.05188 16.357 192.088562 9.784 193.059875 48.852001 194.067688 11.56 END IONS BEGIN IONS TITLE=CCMSLIB00010134139 PEPMASS=238.093 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=MCE-DRUG NAME=Biopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134139 SCANS=4415 43.017818 5.144 61.010544 2.689 80.04921 1.444 108.05584 1.418 124.050499 6.027 147.066727 2.803 149.045883 2.912 151.061737 1.684 160.050812 1.682 164.057007 2.085 165.064545 5.104 165.077591 4.805 166.072296 1.849 173.520737 1.666 174.952209 3.862 175.061523 3.66 176.057114 2.685 177.064819 35.98 178.072662 100.0 179.056717 3.296 185.046097 5.323 191.08017 3.995 192.088364 62.692001 192.962418 6.504 193.058289 7.19 193.072632 11.587 194.067581 78.542 194.088562 1.375 195.075211 1.453 202.072708 21.385 202.093231 1.514 203.056473 2.147 205.122787 4.225 220.083603 89.976997 220.146729 2.458 221.06749 8.693 238.094284 38.588001 END IONS BEGIN IONS TITLE=CCMSLIB00010134140 PEPMASS=238.093 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=MCE-DRUG NAME=Biopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134140 SCANS=4416 43.017982 1.069 174.951981 0.888 177.064911 5.156 178.072739 20.645 192.088394 19.48 192.962357 1.914 193.059479 1.557 193.96991 1.667 194.067596 31.5 202.072906 6.096 220.083511 64.291 220.147064 2.385 221.067459 2.239 238.093979 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134141 PEPMASS=368.172 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=MCE-DRUG NAME=Pyrazoloacridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134141 SCANS=4417 58.064899 11.318 86.096016 7.291 143.060455 1.888 149.713379 1.349 149.71608 6.804 173.523529 3.247 173.526199 1.829 173.529388 3.187 178.065414 1.413 205.063599 2.019 206.071579 39.265999 217.063812 1.265 221.071411 6.466 221.084106 1.6 222.066483 5.552 232.087158 2.086 233.058792 2.04 233.095306 10.455 234.066544 38.445 234.078705 1.024 234.102966 4.759 245.094879 1.865 246.066559 1.065 248.082184 30.830999 249.089981 18.639 249.102646 1.279 250.061554 5.351 252.064438 1.119 260.082153 2.951 261.089935 9.563 262.097656 5.476 264.076782 3.145 275.105835 7.461 276.113708 31.202999 277.121613 10.52 278.080444 6.496 295.08313 23.375999 306.111633 18.622 308.090851 1.474 308.103455 3.001 323.114136 100.0 368.171783 19.000999 END IONS BEGIN IONS TITLE=CCMSLIB00010134142 PEPMASS=368.172 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=MCE-DRUG NAME=Pyrazoloacridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134142 SCANS=4418 58.064899 15.554 86.096016 10.019 149.715424 9.35 173.524643 4.397 173.529388 4.38 206.071381 9.854 234.06636 38.106998 248.082077 28.273001 249.089981 17.011999 250.061691 7.354 261.089722 3.637 262.097321 6.932 264.07666 4.322 275.105865 8.757 276.113708 42.882 277.121979 6.097 278.08075 6.731 295.083557 7.426 306.111847 8.798 308.103455 4.124 323.114197 100.0 368.171783 26.112 END IONS BEGIN IONS TITLE=CCMSLIB00010134143 PEPMASS=368.172 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=MCE-DRUG NAME=Pyrazoloacridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134143 SCANS=4419 58.064899 36.271999 86.096054 23.365 173.53006 10.215 206.071381 22.979 234.06636 88.863998 248.082077 65.931999 249.089981 39.672001 250.061691 17.15 261.089722 8.482 262.097321 16.164 264.07666 10.079 275.105865 20.422001 276.113708 100.0 277.121979 14.219 278.08075 15.697 295.083954 17.316999 306.111816 20.517 308.103455 9.618 END IONS BEGIN IONS TITLE=CCMSLIB00010134144 PEPMASS=368.172 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=MCE-DRUG NAME=Pyrazoloacridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134144 SCANS=4420 86.096008 8.812 173.528488 3.281 295.08313 7.167 306.111969 3.475 323.114288 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134145 PEPMASS=368.172 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=MCE-DRUG NAME=Pyrazoloacridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134145 SCANS=4421 86.095947 8.358 149.715424 14.495 173.524643 6.817 323.114044 100.0 368.171783 40.480999 END IONS BEGIN IONS TITLE=CCMSLIB00010134146 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134146 SCANS=4422 41.03867 2.027 42.03392 4.544 43.01791 3.074 43.041759 0.281 44.049576 0.408 53.038654 0.167 54.033901 0.201 55.017941 0.13 55.054222 7.526 56.049515 20.839001 57.033539 5.986 57.057316 0.426 57.069885 4.256 58.06496 0.968 59.068222 0.307 65.038597 0.725 67.041672 0.287 67.054199 7.208 68.049469 0.477 69.057312 0.59 70.06514 0.166 71.049011 1.552 72.080658 34.859001 72.083061 0.22 72.085274 0.573 72.087753 0.645 82.065056 1.221 83.085403 0.381 84.080765 28.809 84.083351 0.224 85.06472 3.585 97.101112 0.614 98.060074 0.267 99.04393 8.433 100.075607 0.56 102.082581 0.316 102.084991 0.152 102.087105 0.586 102.091255 100.0 102.094513 0.915 102.097878 1.591 102.103294 1.433 102.106812 0.778 102.111725 0.382 125.095985 0.327 128.070618 2.516 149.700302 0.117 149.707855 0.235 149.712051 0.145 149.715073 0.759 149.71788 0.563 149.721146 0.336 149.728653 0.195 158.118179 0.309 170.117783 0.666 173.516006 0.254 173.519501 0.304 173.521973 0.365 173.523758 0.391 173.528137 0.385 184.133423 1.902 186.112747 0.825 201.159912 1.199 224.164963 1.714 285.181763 5.737 353.243988 2.131 386.271149 0.271 386.327484 1.809 END IONS BEGIN IONS TITLE=CCMSLIB00010134147 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134147 SCANS=4423 41.038609 0.29 42.03389 0.279 43.017822 0.605 55.054131 7.569 56.049393 1.705 57.057274 0.429 57.069794 1.493 58.06496 0.974 59.068222 0.309 67.054085 2.51 71.048973 1.561 72.080574 35.056999 72.085274 0.576 72.087753 0.649 82.064835 0.373 83.085281 0.384 84.080635 7.52 85.064636 2.985 97.101059 0.617 98.060074 0.269 99.043907 8.481 100.075607 0.564 102.082581 0.318 102.091125 100.0 102.098221 1.6 102.103294 1.442 102.106812 0.783 102.111725 0.384 125.095947 0.328 128.070572 1.292 158.118179 0.31 170.117783 0.67 173.516006 0.256 173.519501 0.305 173.522156 0.367 173.528137 0.387 184.133392 1.508 186.112854 0.463 201.159912 1.206 224.165085 1.172 285.181763 5.769 353.24408 2.143 386.271149 0.272 386.327484 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010134148 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134148 SCANS=4424 41.038609 0.826 42.03389 0.795 43.017822 1.725 55.054134 21.59 56.049393 4.863 57.057274 1.223 57.069794 4.258 58.065063 2.687 59.068222 0.881 67.054085 7.16 71.048973 4.451 72.080612 100.0 72.085358 1.644 72.087753 1.851 82.064835 1.064 83.085281 1.094 84.080658 21.452 85.064636 8.515 97.101059 1.76 98.060074 0.766 99.043938 24.193001 100.075607 1.608 102.091217 97.480003 102.098167 1.39 102.103256 1.237 125.095947 0.937 128.070587 2.834 158.118179 0.885 170.117783 1.911 173.519501 0.871 173.528076 0.996 186.112885 1.322 END IONS BEGIN IONS TITLE=CCMSLIB00010134149 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134149 SCANS=4425 58.064846 1.192 72.08046 16.948 72.085213 0.365 84.080589 1.134 99.043663 1.159 102.082581 0.422 102.091019 100.0 102.098427 1.237 102.10321 1.917 102.106758 1.008 128.070709 0.337 173.521606 0.488 173.528183 0.514 184.132904 0.46 201.160004 1.122 285.18158 7.672 353.243866 2.849 386.271149 0.362 386.327393 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010134150 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134150 SCANS=4426 55.054089 0.765 58.064968 0.974 72.080582 33.429001 72.085205 0.431 72.087761 0.595 84.080589 2.347 99.043892 4.105 102.082588 0.273 102.091171 100.0 102.098122 1.6 102.103394 1.267 102.106857 0.783 102.111725 0.384 128.070526 1.292 173.516006 0.256 173.522705 0.367 184.133514 1.508 186.112793 0.305 201.159851 1.206 224.165085 1.172 285.182068 3.669 353.244354 1.858 386.327637 1.348 END IONS BEGIN IONS TITLE=CCMSLIB00010134151 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134151 SCANS=4427 41.038609 0.826 42.03389 0.795 43.017822 1.725 55.054134 21.59 56.049385 4.863 57.057274 1.223 57.06979 4.258 58.065063 2.687 59.068222 0.881 67.054085 7.16 71.048973 4.451 72.080612 100.0 72.085358 1.644 72.087753 1.851 82.064835 1.064 83.085281 1.094 84.08065 21.452 85.064629 8.515 97.101059 1.76 98.060074 0.766 99.043938 24.193001 100.075432 1.608 102.091217 97.480003 102.098167 1.39 102.103256 1.237 125.095993 0.937 128.070618 2.834 158.118179 0.885 170.117645 1.911 173.519501 0.871 186.112762 1.322 END IONS BEGIN IONS TITLE=CCMSLIB00010134152 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134152 SCANS=4428 58.064846 1.192 72.080399 16.948 72.085213 0.365 84.080475 1.134 99.043663 1.159 102.082581 0.422 102.090919 100.0 102.098595 1.237 102.10321 1.917 102.106758 1.008 128.070709 0.337 173.521606 0.488 184.132904 0.46 201.159821 1.122 285.181396 7.672 353.243835 2.849 386.271149 0.362 386.327393 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010134153 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=actinonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 INCHIAUX=XJLATMLVMSFZBN-VYDXJSESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134153 SCANS=4429 55.054089 0.765 58.064968 0.974 72.080566 33.429001 72.085205 0.431 72.087761 0.595 84.080574 2.347 99.043892 4.105 102.082588 0.273 102.091148 100.0 102.09803 1.6 102.103394 1.267 102.106857 0.783 102.111725 0.384 128.07045 1.292 173.522705 0.367 184.133423 1.508 186.112793 0.305 201.159851 1.206 224.165085 1.172 285.181854 3.669 353.244476 1.858 386.327637 1.348 END IONS BEGIN IONS TITLE=CCMSLIB00010134154 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134154 SCANS=4430 41.118141 1.932 89.038536 0.706 90.033844 0.534 91.054039 1.257 104.049507 1.516 123.994949 6.927 129.057373 1.251 130.065201 1.202 132.044601 1.157 142.052658 2.252 143.036697 0.572 144.044556 1.391 145.052368 2.017 146.060135 1.62 149.713669 1.401 149.71611 3.67 149.718338 1.037 152.997513 0.659 156.04454 2.265 158.047653 0.961 158.060257 0.663 159.068024 5.89 166.065262 1.596 170.023895 1.126 170.047699 23.694 171.031433 0.538 172.03952 0.857 173.520081 1.466 173.524307 1.977 173.526733 1.121 174.055206 1.003 186.042618 1.036 186.055099 0.807 187.050385 12.743 192.068237 1.923 193.052658 0.511 193.07608 1.329 194.060364 0.529 195.055542 0.567 201.066208 1.61 202.050552 3.884 202.073944 28.132999 205.076431 0.909 207.06813 1.779 208.063385 1.404 214.042191 2.189 219.055542 0.948 219.076843 1.833 220.063477 1.657 221.071335 9.293 232.063492 1.218 233.071213 0.878 234.063843 2.96 234.078766 0.575 235.087143 0.781 241.02916 0.645 242.024521 1.108 242.03685 0.668 243.03244 1.692 246.066498 1.966 247.050507 1.548 247.074219 1.469 248.058289 3.942 249.066147 6.502 254.024582 0.564 255.032196 11.74 256.040039 2.581 258.01944 0.917 260.058197 0.536 261.066376 0.974 274.061859 1.309 275.069611 1.704 278.092743 0.654 282.019409 1.856 283.027405 24.297001 284.035339 21.174999 286.052551 1.463 293.011536 0.598 295.027496 2.012 297.042999 0.587 302.056152 0.61 303.040192 0.589 307.095367 0.579 310.014557 1.684 310.037781 0.83 311.022095 4.372 312.030212 30.891001 326.032745 1.148 327.017303 3.997 327.053558 1.555 337.00119 0.931 338.033203 8.761 342.064117 1.039 344.079987 6.194 370.059082 100.0 370.086029 0.755 427.117218 46.823002 END IONS BEGIN IONS TITLE=CCMSLIB00010134155 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134155 SCANS=4431 41.116341 1.404 41.11858 2.124 91.054039 1.626 170.047806 2.748 173.520081 1.897 173.523941 2.558 187.050293 2.334 202.051941 1.554 202.073975 15.26 219.07695 2.372 234.063828 3.831 283.028168 1.876 284.036255 5.487 286.052551 1.894 310.014557 1.721 312.03064 29.087999 327.017395 5.172 327.053833 2.013 338.03363 11.338 344.080048 5.388 370.059296 100.0 427.117218 60.597 END IONS BEGIN IONS TITLE=CCMSLIB00010134156 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134156 SCANS=4432 91.054298 3.356 170.047806 6.103 173.519867 3.947 187.050293 5.185 202.051941 3.451 202.073975 33.894001 219.07695 5.267 234.063828 8.508 283.028168 4.166 284.036255 12.186 286.052551 4.206 310.014557 3.823 312.030731 64.607002 327.017395 11.488 327.053833 4.47 338.033691 25.183001 344.080811 6.254 370.059845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134157 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134157 SCANS=4433 173.520279 3.131 370.059143 20.611 427.117218 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134158 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134158 SCANS=4434 41.116341 1.404 41.11858 2.124 91.053802 1.626 173.523941 2.558 312.030121 4.417 338.033447 3.132 344.079651 5.388 370.059082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134159 PEPMASS=452.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cabergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 INCHIAUX=KORNTPPJEAJQIU-KJXAQDMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134159 SCANS=4435 41.038631 3.117 44.049461 4.88 55.017864 2.892 58.065075 18.812 68.049484 5.12 70.065018 15.184 72.080788 1.641 84.044373 2.52 84.080688 3.516 86.05999 3.333 86.096321 16.006001 88.075684 7.661 96.080681 3.65 99.068024 1.251 103.122932 4.071 112.075615 19.049999 114.091278 24.031 124.075745 2.171 125.083382 5.362 126.091286 3.884 129.069946 1.983 129.102097 12.026 130.065018 1.523 141.069992 2.557 144.080719 1.805 149.70459 1.619 149.712585 2.843 149.715607 9.544 149.718475 3.433 149.727066 1.731 149.729126 1.648 154.065155 18.215 155.072983 3.664 156.080719 5.255 157.133606 2.556 165.070007 4.171 167.07309 17.576 167.085632 3.17 168.080917 31.184 169.07605 1.905 170.096405 1.738 170.141525 6.513 173.520966 4.496 173.523773 5.028 173.526123 4.149 173.531113 3.285 174.159821 5.574 180.080902 8.039 181.076233 4.827 181.088669 2.141 182.083954 7.651 182.096878 5.774 183.092087 3.381 191.073029 3.669 192.068253 2.482 192.081009 6.73 193.076263 3.744 193.08876 2.267 194.084106 1.778 194.096634 31.25 195.091751 3.204 196.099701 3.483 196.112305 1.646 197.07103 1.275 204.080994 1.79 205.076294 4.039 206.083984 6.571 206.09671 2.208 207.0681 1.276 207.09198 20.629 208.075943 1.816 208.099762 19.731001 209.107635 12.144 210.091904 4.403 210.115509 11.551 219.092056 4.022 220.099731 4.613 221.107956 3.954 222.091797 4.251 222.114746 2.695 223.123306 12.305 230.084152 2.58 231.091995 2.835 233.107941 8.298 237.102478 8.817 238.110504 13.659 245.107407 2.277 246.115753 3.695 247.123428 2.303 249.138962 21.625 251.118195 1.296 251.154633 24.499001 261.138947 24.937 265.134033 7.165 267.149536 6.949 277.134369 1.27 279.149628 100.0 281.164734 1.472 294.160736 2.029 295.168671 4.423 324.208527 2.724 336.207214 34.007999 381.265259 71.637001 452.302429 19.349001 END IONS BEGIN IONS TITLE=CCMSLIB00010134160 PEPMASS=452.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cabergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 INCHIAUX=KORNTPPJEAJQIU-KJXAQDMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134160 SCANS=4436 44.049393 6.812 58.065006 26.26 68.049576 3.851 70.064896 21.195999 84.08062 4.908 86.059967 4.652 86.096207 21.195 88.0756 5.671 96.080544 5.095 103.122902 5.682 112.075516 22.066999 114.091202 33.544998 125.083176 5.338 126.091156 5.422 129.102051 16.788 149.71405 5.009 154.065186 19.634001 156.080597 7.335 167.073044 19.431 168.080917 43.529999 170.141434 6.982 173.520966 6.277 173.523865 7.015 173.531113 4.585 174.159821 7.78 180.080765 9.365 181.076202 6.739 182.083801 10.681 182.097336 7.869 183.092163 4.72 192.081238 9.094 194.09668 43.622002 207.092194 16.57 208.099838 26.174999 209.107712 16.952 210.092163 6.147 210.115616 16.124001 219.092224 3.901 220.099564 6.44 221.107986 5.52 222.091843 5.933 222.11438 3.762 223.123291 17.177 233.108292 11.583 237.102341 12.308 238.110565 19.066999 246.116241 5.158 249.13913 27.684999 251.154633 34.199001 261.139099 17.021999 265.134033 8.178 267.14917 5.52 279.149658 69.023003 324.208527 3.803 336.207214 36.292 381.265259 100.0 452.302429 27.009001 END IONS BEGIN IONS TITLE=CCMSLIB00010134161 PEPMASS=452.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cabergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 INCHIAUX=KORNTPPJEAJQIU-KJXAQDMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134161 SCANS=4437 44.049393 15.617 58.064972 60.199001 68.049576 8.829 70.064896 48.589001 84.080559 11.251 86.059967 10.665 86.096207 48.588001 88.075645 9.015 96.080544 11.679 112.075516 50.587002 114.091202 76.899002 125.083176 12.237 126.091156 12.43 129.102036 30.202 154.065186 45.008999 156.080597 16.815001 167.073044 44.544998 168.080917 99.788002 173.523865 16.082001 180.080765 21.469 181.076202 15.448 182.083801 24.483999 182.097336 18.039 183.092163 10.82 192.081238 20.847 194.09668 100.0 207.092194 37.986 208.099823 60.002998 209.107712 38.860001 210.092163 14.09 210.115616 36.963001 219.092224 8.942 220.099564 14.762 221.107986 12.654 222.091843 13.602 222.11438 8.624 223.123291 39.376999 233.108292 26.552999 237.102341 28.214001 238.110565 43.709999 246.116241 11.823 249.13942 26.687 251.1548 78.398003 261.139282 31.136999 265.134033 18.747999 267.148743 9.313 279.149963 45.869999 END IONS BEGIN IONS TITLE=CCMSLIB00010134162 PEPMASS=452.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cabergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 INCHIAUX=KORNTPPJEAJQIU-KJXAQDMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134162 SCANS=4438 58.065216 5.826 84.080696 4.868 86.096214 15.115 88.075569 7.638 103.122902 7.653 129.102203 22.611 170.141434 9.404 173.531113 6.176 208.099869 13.991 238.110535 6.897 249.139008 37.287998 251.154251 21.577999 261.138977 22.926001 267.149506 7.435 279.14978 92.963997 324.208527 5.122 336.207275 48.880001 381.265259 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134163 PEPMASS=452.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cabergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 INCHIAUX=KORNTPPJEAJQIU-KJXAQDMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134163 SCANS=4439 129.101791 8.333 149.71405 5.009 173.520966 6.277 174.159821 7.78 279.149353 45.568001 336.20697 7.331 381.265259 100.0 452.302429 27.009001 END IONS BEGIN IONS TITLE=CCMSLIB00010134164 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134164 SCANS=4440 41.038651 0.4 42.033913 2.17 42.494228 0.222 43.02916 0.262 44.979408 0.248 50.01516 2.057 51.022972 45.978001 52.01823 15.435 52.0308 0.358 53.002316 0.155 53.013554 0.151 53.038631 2.478 54.033844 0.188 55.017876 0.286 56.049549 0.173 57.013569 0.214 57.987198 0.342 62.015175 0.238 63.022926 3.871 64.018242 0.161 65.038574 0.448 66.033806 0.301 66.046394 0.133 67.029076 0.279 67.032883 0.126 67.054214 0.517 68.049538 0.189 68.979347 1.959 69.013489 0.218 69.044724 7.168 70.975113 0.328 70.99498 0.267 74.015083 2.25 75.022926 7.093 76.030739 1.307 77.038559 32.179001 77.040665 0.627 78.033821 0.417 79.029083 10.126 79.054199 0.244 80.036903 0.344 80.049446 0.217 80.937408 0.215 81.033508 0.172 81.044746 0.23 81.987167 2.234 83.029121 0.243 83.060379 1.076 83.982994 0.298 88.018211 0.185 88.030762 3.756 89.03437 0.173 89.038574 55.773998 89.041069 0.618 90.033791 0.348 90.041939 1.75 90.046379 2.26 91.029091 0.381 91.045311 0.276 91.054245 0.61 92.049477 0.855 92.979362 8.58 93.044746 0.279 93.982658 0.186 94.040001 0.148 94.065094 0.149 94.975151 1.032 95.029175 0.779 95.045578 0.213 95.049133 35.806999 95.052345 0.327 95.060417 0.381 96.036972 0.253 96.044388 0.17 96.055618 13.963 97.039658 12.197 97.044823 2.607 101.038605 0.395 102.033913 0.13 102.046394 4.912 103.050133 0.418 103.054207 80.236 103.05748 1.135 103.059464 0.204 103.061798 0.12 104.0495 0.286 105.044731 4.999 105.987198 2.465 106.052589 0.603 107.049164 1.031 107.060402 0.94 107.983055 0.428 108.002792 0.572 108.055626 0.792 109.050941 0.124 113.039742 2.308 115.029099 0.321 115.054276 0.297 116.04953 0.361 116.979446 0.47 117.044746 0.475 117.057365 0.13 118.039978 0.146 118.052505 0.349 118.06517 0.204 119.049187 0.733 119.06041 12.78 120.055679 0.635 121.04483 1.429 121.050896 0.761 123.026306 0.211 123.035332 1.391 123.055321 0.297 123.060425 71.946999 123.062645 0.855 123.065681 0.515 123.07032 0.28 124.007538 0.223 124.996681 0.579 125.015175 0.178 126.004539 1.255 127.012344 1.038 128.036804 0.189 128.049515 0.166 129.044739 1.615 130.040039 0.406 130.052628 0.171 130.995102 0.231 131.047867 0.492 131.060425 0.438 132.002884 6.415 132.055664 2.184 133.006119 0.23 133.010696 24.702 133.013733 0.116 133.063477 1.622 133.998718 0.862 134.014008 0.963 134.018509 10.977 135.0065 3.323 135.017471 0.242 135.021805 0.488 135.055267 0.236 136.014328 0.784 138.004517 0.306 139.012299 0.189 140.007645 0.241 141.044785 0.165 142.040009 0.652 143.047836 0.619 143.060379 0.915 143.960953 0.292 144.055679 1.105 145.050919 1.168 145.063492 0.747 146.07132 7.594 147.055237 0.163 147.079102 0.223 148.086868 0.256 149.713043 0.331 149.715363 0.673 149.718185 0.233 150.066422 0.122 151.021301 4.055 152.024765 0.158 153.017059 0.46 153.044861 0.281 154.039963 0.208 154.052628 0.182 155.04776 0.365 155.060455 0.236 156.055649 3.968 156.068344 0.131 157.050903 0.302 157.063538 0.795 158.058777 7.62 158.071289 0.275 159.066559 0.352 160.050507 0.491 160.08696 0.168 161.016907 2.308 162.090118 0.788 163.012741 0.195 164.082001 0.177 166.023376 0.251 166.040314 0.133 167.047897 0.146 167.979568 0.285 168.043152 0.186 168.055817 0.453 168.968979 0.176 168.979019 0.298 168.983017 2.773 169.051041 0.676 169.063599 0.332 169.076157 0.188 169.965469 0.256 169.967911 0.691 169.976532 100.0 169.985382 1.191 169.989883 0.122 170.059006 0.296 170.071426 2.11 170.984329 0.214 171.066696 0.53 172.021729 0.295 172.074509 1.511 173.029465 0.141 173.082367 18.316 173.521912 0.288 173.523911 0.424 173.529526 0.335 174.037369 1.952 174.06633 0.336 176.033295 0.224 180.055832 0.711 181.05101 0.546 181.063614 0.866 182.058914 1.631 182.071503 0.426 182.984436 0.224 183.066711 3.756 183.079269 0.192 184.074539 0.68 185.082397 0.398 186.077499 0.124 187.097977 0.158 188.093094 0.195 189.101059 1.003 193.051071 0.166 194.071533 0.256 195.066666 0.908 196.061859 0.435 196.074509 0.342 196.087006 0.368 197.082306 2.803 198.077637 0.148 199.08548 0.154 199.098099 0.179 200.093277 3.253 201.077271 0.624 202.109116 0.122 207.066803 0.686 208.062012 0.646 208.074646 0.942 209.001755 0.354 209.006546 0.172 209.06987 1.661 209.082504 0.131 209.995361 13.303 210.004593 0.177 210.009781 0.15 210.077698 3.172 211.003265 6.157 211.08551 2.412 212.093369 0.285 213.101135 0.764 214.1091 0.39 215.092972 0.225 215.104294 0.366 220.062195 0.194 222.077713 0.743 223.085571 1.528 223.097885 0.134 224.093369 7.462 225.088669 0.203 226.108978 0.349 227.104416 0.381 228.112411 0.182 234.077637 0.472 235.072922 0.755 236.080765 0.852 239.104263 0.636 241.120117 2.878 249.088333 0.207 250.096344 0.227 251.104233 13.772 252.09935 0.424 253.106918 0.129 266.115234 0.276 268.113464 0.452 268.11731 0.143 268.123871 0.221 268.130768 64.995003 268.144379 0.31 268.147522 0.38 268.163269 0.264 390.184387 2.481 END IONS BEGIN IONS TITLE=CCMSLIB00010134165 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134165 SCANS=4441 69.044502 1.999 95.048859 4.714 96.055496 3.369 97.039482 3.532 103.05407 57.123001 123.060226 100.0 123.07032 1.613 146.071152 2.181 169.976608 14.62 173.082443 10.949 173.523224 2.318 173.529526 1.934 200.093369 2.424 209.995209 11.004 211.003311 3.05 224.093292 2.602 241.121368 1.867 251.10466 9.175 268.131012 56.099998 268.163269 1.525 390.184387 14.312 END IONS BEGIN IONS TITLE=CCMSLIB00010134166 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134166 SCANS=4442 69.044502 2.159 95.048859 5.093 96.055496 3.64 97.039482 3.816 103.05407 61.715 123.060379 100.0 146.071152 2.356 169.976608 15.795 173.082443 11.829 173.522339 2.132 200.093369 2.618 211.003555 3.296 224.093292 2.812 241.121368 2.017 251.10466 9.913 268.131348 11.023 END IONS BEGIN IONS TITLE=CCMSLIB00010134167 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134167 SCANS=4443 103.054001 2.627 123.060097 100.0 123.07032 1.613 173.529526 1.934 209.995132 11.004 211.003036 2.812 268.130951 56.099998 268.163269 1.525 390.183685 2.833 390.187775 2.063 END IONS BEGIN IONS TITLE=CCMSLIB00010134168 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134168 SCANS=4444 123.060158 97.179001 173.523987 9.191 209.995346 26.410999 268.131042 100.0 390.184509 56.736 END IONS BEGIN IONS TITLE=CCMSLIB00010134169 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134169 SCANS=4445 96.055603 4.533 103.054077 67.314003 123.06041 100.0 169.976562 18.733 173.082428 11.498 251.104675 9.84 268.131317 11.488 END IONS BEGIN IONS TITLE=CCMSLIB00010134170 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134170 SCANS=4446 123.06012 100.0 123.070824 4.574 173.529526 5.485 209.995178 18.110001 211.003372 3.975 268.131042 71.459999 268.163269 4.323 390.187775 5.85 END IONS BEGIN IONS TITLE=CCMSLIB00010134171 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134171 SCANS=4447 123.060318 68.422997 209.995651 24.832001 268.131226 100.0 390.184814 67.396004 END IONS BEGIN IONS TITLE=CCMSLIB00010134172 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134172 SCANS=4448 42.033894 0.081 43.018013 0.034 44.013157 0.451 44.049564 6.891 45.033619 3.418 45.268944 0.233 49.267796 0.059 49.683521 0.072 50.01519 0.044 51.004154 0.39 51.022999 0.308 53.038635 0.189 55.771507 0.118 56.275108 0.169 56.277077 0.063 63.022942 0.068 63.027592 0.049 67.528618 0.083 67.53212 0.064 68.994682 0.166 72.044388 0.592 74.015091 0.077 75.02298 0.262 76.030739 0.045 77.019768 2.041 77.038582 2.25 78.033867 0.479 78.046425 0.079 87.022934 0.059 89.038589 0.035 91.05423 0.419 93.03479 0.035 95.049156 2.712 96.044434 0.394 98.015099 0.093 99.022934 0.229 100.018173 0.079 100.030678 0.045 101.038597 0.324 102.046417 0.097 103.041679 0.036 103.054276 0.454 105.044739 0.355 114.04644 0.049 115.054276 0.387 116.062042 0.046 117.069931 0.872 119.049171 0.658 120.044518 0.032 122.014984 0.04 125.02095 0.797 125.038605 0.923 126.033928 0.05 126.04644 2.042 127.041733 0.554 127.054283 6.56 127.056541 0.07 127.059723 0.053 128.046783 0.031 128.04953 1.414 128.062119 0.054 129.044785 0.586 129.057419 0.061 130.040024 0.037 137.038605 0.115 138.046555 0.085 139.054291 0.36 140.049591 0.134 140.062225 0.082 142.05275 0.032 142.065277 0.066 143.04924 0.193 144.044418 0.065 145.057999 0.064 145.06488 18.174 145.067551 0.212 145.071594 0.14 145.073654 0.057 146.06012 2.982 147.06929 0.032 149.03862 0.042 149.699936 0.031 149.705978 0.069 149.713486 0.082 149.715744 0.182 149.717896 0.067 149.721329 0.091 149.728333 0.058 150.046463 0.237 151.041718 0.17 151.054291 0.12 152.049561 2.74 152.06218 0.19 153.044815 0.298 153.057388 1.773 153.069931 0.111 154.040024 0.086 154.052765 0.047 154.055786 0.042 154.058243 0.122 154.065201 23.375 154.068268 0.069 154.072601 0.189 154.074677 0.068 155.06044 7.279 155.067932 0.076 156.057358 0.048 156.080933 0.059 161.038681 0.058 162.0466 0.04 163.054367 0.205 164.049606 0.303 164.062332 0.054 165.05748 0.364 166.065338 1.163 167.073212 0.679 168.063309 3.935 168.06839 0.134 168.081024 0.385 169.047379 0.297 169.065002 0.168 169.076218 0.04 170.051666 0.04 170.060211 7.811 171.05545 0.584 172.075928 1.698 173.518204 0.103 173.520996 0.054 173.523575 0.139 173.526062 0.101 173.528503 0.103 177.057556 0.119 178.052811 0.145 178.065384 0.164 179.051163 0.094 179.053284 0.06 179.055664 0.035 179.060577 16.284 179.069778 0.1 179.072556 0.058 180.044601 0.043 180.055847 2.402 180.058914 0.062 180.068436 11.87 180.078094 0.06 180.080994 0.393 180.086105 0.073 181.038361 0.267 181.047348 0.181 181.053635 0.044 181.055969 0.077 181.05867 0.101 181.061356 0.131 181.064072 0.281 181.067398 0.835 181.072342 0.663 181.076202 100.0 181.083466 0.401 181.085617 0.717 181.088379 0.214 181.091049 0.128 181.093704 0.159 181.096176 0.048 181.101807 0.061 181.107101 0.04 181.113937 0.261 181.125122 0.115 181.144348 0.036 182.060364 0.51 182.079605 0.092 182.083908 0.285 183.068115 0.063 183.091873 0.314 184.075989 0.386 190.065689 0.051 191.060593 0.104 192.068344 0.25 192.081268 0.148 193.076309 0.681 194.07132 0.048 194.084122 1.111 195.055573 0.034 195.079224 0.16 195.09198 0.769 196.058334 0.4 196.0634 0.04 196.087402 0.177 197.051117 0.039 197.054779 0.034 197.057251 0.084 197.060364 0.178 197.062714 0.115 197.071106 28.92 197.079575 0.142 197.081863 0.177 197.084946 0.062 197.088089 0.054 198.074768 0.039 199.075531 0.055 199.086777 0.077 205.076294 0.569 206.071167 0.106 206.084152 0.155 207.079422 2.899 207.09198 6.325 208.087234 4.107 208.099808 2.932 209.071335 1.259 209.095047 3.835 209.107651 1.52 211.08696 0.118 218.08429 0.051 219.079422 0.046 220.087418 0.212 222.06665 0.042 222.079544 0.05 222.102875 0.197 223.066452 0.049 223.070251 0.143 223.074097 0.374 223.076584 0.254 223.082184 0.078 223.086929 52.535 223.097229 0.259 223.099823 0.322 223.103485 0.092 223.110779 0.195 224.082214 0.222 224.090256 0.049 224.09494 0.048 224.118652 2.438 225.050568 0.233 225.062027 0.152 225.066879 0.039 225.074478 0.05 225.081863 0.088 225.085739 0.171 225.089432 0.551 225.092117 0.292 225.10257 84.891998 225.112946 0.54 225.11554 0.629 225.119461 0.217 225.123016 0.103 225.126373 0.067 225.133881 0.038 225.14447 0.211 225.154694 0.252 225.169388 0.077 226.105972 0.083 227.118225 0.488 232.087402 0.074 233.094864 0.07 234.103012 1.532 235.086761 0.199 236.082184 0.088 236.094162 0.114 236.119308 0.064 241.09726 0.139 242.129532 0.102 250.096878 0.081 251.081589 0.041 251.10585 0.294 252.052231 0.086 252.097824 0.161 252.101242 0.118 252.113434 21.74 252.129196 0.11 252.160721 0.069 252.175491 0.109 253.097488 1.992 262.09787 0.194 269.092346 0.034 270.055817 0.318 270.069305 0.26 270.101837 0.049 270.107208 0.143 270.124268 41.27 270.141418 0.124 270.179016 0.194 270.19278 0.254 270.21228 0.102 271.128052 0.075 280.108093 0.217 306.123962 0.158 323.150787 0.199 394.140747 0.083 419.169647 0.124 447.164276 2.537 465.175018 1.013 END IONS BEGIN IONS TITLE=CCMSLIB00010134173 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134173 SCANS=4449 42.033894 0.197 44.049545 13.821 45.033619 0.149 45.267723 0.182 45.270046 0.17 49.683521 0.175 56.273869 0.167 56.277077 0.153 67.528618 0.201 67.532684 0.155 72.04435 0.163 77.019745 0.667 125.020958 1.93 154.065399 0.318 166.065521 0.777 167.073349 0.714 168.063309 9.534 168.081192 0.481 169.047379 0.72 173.518204 0.249 173.528931 0.249 180.068558 5.368 180.086105 0.176 181.038361 0.647 181.046799 0.439 181.076294 99.968002 181.113937 0.632 181.125122 0.277 182.060532 0.598 182.082855 0.303 183.091888 0.761 184.076035 0.936 192.081268 0.36 193.076828 0.301 194.084335 0.751 195.092255 0.905 196.058334 0.97 196.088196 0.145 197.071259 3.055 206.070633 0.194 207.092056 7.554 208.099838 4.651 209.07135 1.851 209.107681 3.683 211.086838 0.171 220.087555 0.368 222.102631 0.314 223.087051 26.781 224.082092 0.219 224.11882 3.76 225.050323 0.565 225.061508 0.369 225.102737 78.458 225.144333 0.512 225.154694 0.61 225.169388 0.187 227.118256 1.183 234.103226 1.324 235.086533 0.405 236.082184 0.214 236.094162 0.275 236.119308 0.155 241.097 0.31 242.130051 0.196 250.096878 0.197 251.105988 0.489 252.052231 0.209 252.113495 36.213001 252.160721 0.167 252.175491 0.263 253.097702 2.414 262.09787 0.47 270.055817 0.771 270.069305 0.629 270.124359 100.0 270.179016 0.469 270.19278 0.616 270.21228 0.248 271.128052 0.183 280.108093 0.527 306.123962 0.382 323.150787 0.483 394.140747 0.201 419.169647 0.3 447.164276 6.148 465.175018 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010134174 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134174 SCANS=4450 42.033894 0.198 44.049545 13.825 45.033619 0.149 45.267723 0.182 45.270046 0.17 56.277077 0.153 72.04435 0.163 77.019745 0.668 125.020958 1.931 154.065399 0.318 166.065521 0.777 167.073349 0.714 168.063599 0.892 168.081192 0.481 169.047379 0.72 173.518753 0.249 173.529495 0.156 180.068558 5.37 180.086105 0.176 181.038361 0.647 181.046799 0.439 181.076279 100.0 181.113937 0.632 181.125122 0.278 182.060532 0.598 182.082855 0.303 183.091995 0.761 184.076035 0.936 192.081268 0.36 193.076828 0.301 194.084335 0.751 195.092255 0.905 196.088196 0.145 197.071259 3.056 206.070633 0.194 207.092087 7.557 208.099854 4.652 209.071426 1.851 209.107681 3.684 211.086838 0.171 220.087555 0.368 222.102631 0.315 223.087082 26.790001 224.08136 0.147 224.118835 3.761 225.0504 0.565 225.061508 0.369 225.102783 78.483002 225.144394 0.434 225.154831 0.525 225.16951 0.187 227.118317 0.258 234.10321 1.324 235.086212 0.405 236.082184 0.214 236.119308 0.155 242.130051 0.196 250.096878 0.197 251.106796 0.231 252.113647 1.044 253.09819 0.386 262.097931 0.47 270.124786 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010134175 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134175 SCANS=4451 44.049541 5.38 56.273869 0.224 67.532684 0.208 168.063248 12.757 173.518677 0.33 181.076416 6.348 183.091492 0.286 196.058273 1.225 207.091934 2.038 208.099777 0.852 209.070999 0.501 209.107651 2.696 223.086975 28.517 224.082581 0.293 224.118774 2.352 225.050232 0.658 225.102646 100.0 225.144287 0.685 225.154587 0.816 225.169266 0.242 227.118195 1.583 234.103256 1.156 235.086868 0.516 236.094162 0.369 241.097 0.415 251.105606 0.654 252.052231 0.28 252.113434 48.451 252.160721 0.223 252.175491 0.352 253.09761 3.229 262.097778 0.294 270.055725 0.525 270.069122 0.325 270.124237 73.047997 270.178925 0.453 270.19223 0.536 280.108093 0.705 306.123962 0.512 323.150665 0.646 419.169647 0.401 447.164032 3.681 END IONS BEGIN IONS TITLE=CCMSLIB00010134176 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134176 SCANS=4452 44.049568 0.655 49.683521 0.175 67.528618 0.201 168.0634 3.031 173.516891 0.193 173.52858 0.249 181.077301 0.916 196.058395 0.97 207.091904 0.287 209.107941 0.211 223.087189 3.592 225.102844 16.753 227.118423 0.26 252.113617 18.35 253.097717 0.74 270.055847 0.771 270.069366 0.629 270.12442 100.0 270.179108 0.469 270.193115 0.616 270.21228 0.248 271.128052 0.183 323.15094 0.401 394.140747 0.201 447.164398 6.148 465.175018 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010134177 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134177 SCANS=4453 42.033894 0.198 44.049545 13.825 44.05154 0.175 45.033619 0.149 45.267723 0.182 45.270046 0.17 56.277077 0.153 72.04435 0.163 77.019745 0.668 125.020958 1.931 154.065399 0.318 166.065521 0.777 167.073349 0.714 168.063599 0.892 168.081192 0.481 169.047379 0.72 173.529495 0.156 180.068558 5.37 180.086105 0.176 181.038361 0.647 181.046799 0.439 181.076279 100.0 181.113937 0.632 181.125122 0.278 182.060532 0.598 182.082855 0.303 183.091995 0.761 184.076035 0.936 192.081268 0.36 193.076828 0.301 194.084335 0.751 195.092255 0.905 196.088196 0.145 197.071259 3.056 206.070633 0.194 207.092087 7.557 208.099854 4.652 209.071426 1.851 209.107681 3.684 211.086838 0.171 220.087555 0.368 222.102631 0.315 223.087082 26.790001 224.08136 0.147 224.118835 3.761 225.0504 0.565 225.061508 0.369 225.102783 78.483002 225.144394 0.434 225.154831 0.525 225.16951 0.187 227.118317 0.258 234.10321 1.324 235.086212 0.405 236.082184 0.214 236.119308 0.155 242.130051 0.196 250.096878 0.197 251.106796 0.231 252.113647 1.044 253.09819 0.386 262.097931 0.47 270.124786 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010134178 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134178 SCANS=4454 44.049541 5.38 56.273869 0.224 67.532684 0.208 168.063248 12.757 173.518677 0.33 181.076416 6.348 183.091492 0.286 196.058273 1.225 207.091934 2.038 208.099777 0.852 209.070999 0.501 209.107651 2.696 223.086975 28.517 224.082581 0.293 224.118774 2.352 225.050232 0.658 225.102646 100.0 225.144287 0.685 225.154587 0.816 225.169266 0.242 227.118195 1.583 234.103256 1.156 235.086868 0.516 236.094162 0.369 241.097 0.415 251.105606 0.654 252.052231 0.28 252.113434 48.451 252.160721 0.223 252.175491 0.352 253.09761 3.229 262.097778 0.294 270.055725 0.525 270.069122 0.325 270.124237 73.047997 270.178925 0.453 270.19223 0.536 280.108093 0.705 306.123962 0.512 323.150665 0.646 419.169647 0.401 447.164032 3.681 END IONS BEGIN IONS TITLE=CCMSLIB00010134179 PEPMASS=465.174 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=MCE-DRUG NAME=Crenigacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 INCHIAUX=YCBAQKQAINQRFW-UGSOOPFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134179 SCANS=4455 44.049568 0.655 49.683521 0.175 67.528618 0.201 168.0634 3.031 173.516891 0.193 181.077301 0.916 196.058395 0.97 207.091904 0.287 209.107941 0.211 223.087189 3.592 225.102859 16.753 227.118423 0.26 252.113617 18.35 253.097717 0.74 270.055847 0.771 270.069366 0.629 270.12442 100.0 270.179108 0.469 270.193115 0.616 270.21228 0.248 271.128052 0.183 323.15094 0.401 394.140747 0.201 447.164398 6.148 465.175018 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010134180 PEPMASS=516.166 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=MCE-DRUG NAME=Taranabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 INCHIAUX=QLYKJCMUNUWAGO-GAJHUEQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134180 SCANS=4456 41.038597 1.012 51.004105 0.824 57.013504 0.819 58.064945 23.018 68.994637 3.646 69.033325 13.076 75.004059 12.595 76.018166 1.461 86.040039 0.466 86.059875 39.443001 86.062256 0.862 89.038445 0.778 94.028725 0.452 95.036575 0.302 95.049187 0.349 96.024376 0.502 98.059944 0.292 99.004059 1.811 99.999321 0.592 103.05407 3.725 104.013062 14.45 112.075569 1.275 114.034904 1.075 116.030617 1.249 116.049393 1.665 119.0103 1.586 124.019325 3.756 125.015121 99.220001 125.017616 0.634 125.023933 1.418 125.036232 0.825 126.014961 8.885 130.065048 29.683001 139.030869 5.404 144.025528 1.311 146.02124 9.462 149.700775 0.404 149.704971 0.561 149.708679 0.872 149.711288 0.46 149.713837 1.439 149.716537 1.564 149.718918 0.632 149.720245 1.112 149.724182 0.375 149.729218 0.686 149.747055 0.286 156.080429 0.3 164.023605 0.605 164.031845 100.0 164.039856 0.665 165.046463 0.694 173.520508 1.041 173.522629 1.255 173.525208 1.743 173.530823 0.691 191.073273 0.851 204.063187 89.334 204.068954 0.387 204.072067 0.298 204.074478 0.635 210.068085 1.28 226.04248 2.558 230.068237 0.627 232.05835 35.411999 246.090164 0.564 268.088593 0.47 325.147186 3.56 353.099854 0.862 353.141815 57.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010134181 PEPMASS=516.166 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=MCE-DRUG NAME=Taranabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 INCHIAUX=QLYKJCMUNUWAGO-GAJHUEQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134181 SCANS=4457 58.064919 23.198999 69.033226 8.457 86.059814 23.399 89.038445 0.784 103.054047 3.754 116.049393 1.678 125.015129 100.0 125.023933 1.43 125.036232 0.831 130.065063 29.916 139.030914 5.447 164.031876 32.139 173.520142 1.049 173.523315 1.265 173.530823 0.697 191.073273 0.858 204.063599 4.705 226.042725 2.578 230.068237 0.632 232.058411 35.689999 246.090164 0.569 325.147339 3.588 353.099854 0.869 353.142059 57.667 END IONS BEGIN IONS TITLE=CCMSLIB00010134182 PEPMASS=516.166 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=MCE-DRUG NAME=Taranabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 INCHIAUX=QLYKJCMUNUWAGO-GAJHUEQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134182 SCANS=4458 58.064919 23.198999 69.033211 8.457 86.059799 23.399 89.038445 0.784 103.054047 3.754 116.049393 1.678 125.015121 100.0 125.023933 1.43 125.036232 0.831 130.065048 29.916 139.030914 5.447 164.031876 32.139 173.520142 1.049 191.073273 0.858 204.063599 4.705 226.042725 2.578 END IONS BEGIN IONS TITLE=CCMSLIB00010134183 PEPMASS=516.166 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=MCE-DRUG NAME=Taranabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 INCHIAUX=QLYKJCMUNUWAGO-GAJHUEQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134183 SCANS=4459 86.059914 2.273 125.015572 1.02 164.031906 14.855 173.523315 2.302 204.063522 2.853 232.058304 64.976997 246.090164 1.035 325.14679 3.398 353.141449 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134184 PEPMASS=516.166 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=MCE-DRUG NAME=Taranabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 INCHIAUX=QLYKJCMUNUWAGO-GAJHUEQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134184 SCANS=4460 69.033295 3.764 86.05986 8.57 125.015198 6.294 130.065262 1.959 164.03186 18.225 173.530823 1.209 204.063614 5.797 230.068237 1.095 232.058563 41.412998 325.147614 6.222 353.099854 1.507 353.142639 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134190 PEPMASS=168.102 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=MCE-DRUG NAME=Synephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134190 SCANS=4466 40.98732 0.239 41.038673 0.591 41.988132 0.034 42.033905 6.362 43.017937 0.099 44.049538 0.551 44.979404 1.05 45.033421 0.087 45.98719 0.362 46.995041 1.951 48.002762 0.106 48.990757 0.087 50.015148 0.195 51.022991 1.318 52.030811 0.03 53.038647 0.61 55.017906 0.538 55.054329 0.05 55.934341 0.288 56.049522 1.531 56.942139 0.191 56.964886 0.028 57.057339 3.181 57.934753 0.232 58.02879 0.045 58.932636 0.126 58.997829 0.593 59.93021 0.743 59.998646 0.053 60.00444 0.065 60.930515 0.04 60.993931 0.23 61.010632 1.009 61.494312 0.028 61.497959 0.058 61.927692 0.113 62.015114 0.235 62.018429 0.865 62.989899 5.742 62.993618 0.064 63.006401 0.076 63.022949 1.499 63.989346 0.039 63.993336 0.049 63.997707 0.233 64.014282 0.092 64.0308 0.054 64.985558 0.229 65.005615 0.074 65.038597 12.151 65.041016 0.075 66.04641 0.183 67.041641 0.156 67.054306 0.055 68.049553 0.031 69.009689 0.172 69.510056 0.028 69.999123 1.29 70.499565 0.165 70.503098 0.055 70.957817 0.183 70.997879 0.054 71.929237 0.079 72.937096 0.852 73.974693 0.036 74.478661 0.091 74.927559 0.05 75.935318 0.076 75.999168 0.075 76.933006 0.067 77.008278 0.222 77.03862 5.853 77.040665 0.09 77.94072 0.087 78.009186 0.046 78.013947 2.331 78.018661 0.051 78.033844 0.074 78.046455 0.141 78.491768 0.024 78.515221 0.201 79.00441 0.166 79.017921 0.027 79.021156 1.781 79.041687 0.059 79.054245 4.02 79.056396 0.062 79.504875 0.029 80.009087 0.174 80.024734 0.063 80.049492 0.722 80.062057 0.55 81.01693 0.173 81.033546 0.119 81.057343 0.147 81.069901 1.29 81.990402 0.083 82.065216 0.065 82.494415 0.157 82.979881 0.389 82.994637 0.03 83.049248 0.062 83.480286 0.067 83.483833 0.938 83.984192 0.129 83.987762 0.326 84.014832 0.149 84.04454 0.028 84.488213 0.058 84.959335 0.985 84.977425 0.046 85.481323 0.049 85.960129 0.108 85.967186 0.229 86.003532 0.065 87.020081 0.226 87.520538 0.037 87.906532 0.143 88.968422 0.071 89.038597 1.438 89.059479 0.073 89.939949 0.032 90.006233 0.42 90.04644 1.468 90.506401 0.055 90.947594 0.424 90.995537 0.992 91.048859 0.041 91.050934 0.079 91.054245 28.591999 91.056847 0.367 91.059944 0.097 91.495979 0.157 91.499519 2.322 91.502182 0.036 91.985191 2.824 91.999855 0.327 92.049507 0.725 92.485626 0.304 92.489082 8.677 92.491814 0.114 92.910301 0.021 92.989502 0.912 92.992935 2.59 92.995735 0.044 93.033501 0.043 93.057373 0.097 93.069946 1.865 93.493401 0.521 94.028793 0.084 94.041374 1.729 94.06517 0.136 95.049179 6.016 95.052811 0.051 95.056267 0.054 95.951431 0.052 96.044411 0.101 99.011261 4.544 99.511665 0.468 99.996956 0.045 100.000816 10.42 100.003922 0.157 100.007141 0.129 100.016075 0.076 100.501312 1.701 100.504677 27.037001 100.507759 0.437 100.509827 0.105 100.512032 0.125 100.519997 0.115 100.990479 0.147 101.00515 5.051 101.494392 0.751 101.506989 0.082 101.994835 0.109 101.998283 3.11 102.046577 0.059 102.498665 0.526 102.930008 0.144 102.96991 1.391 102.99929 0.145 103.007584 0.032 103.054276 1.588 103.970718 0.198 103.977798 0.214 103.997101 0.088 104.049423 0.063 104.062195 0.172 105.033478 0.043 105.044769 0.793 105.057259 0.078 105.069992 0.474 105.917175 0.057 106.041512 0.031 106.065186 2.204 106.907837 0.034 107.044899 0.165 107.049194 29.657 107.05278 0.303 107.056519 0.159 107.072922 0.389 108.012108 0.177 108.016495 41.244999 108.019905 0.439 108.0233 0.205 108.029869 0.189 108.033493 0.163 108.044487 0.078 108.054871 0.032 108.056999 2.223 108.065475 0.061 108.080879 0.169 108.517029 7.415 108.957863 0.053 109.006104 0.341 109.018623 0.163 109.064903 4.124 109.506516 0.116 109.510025 1.462 110.010376 0.33 110.060089 0.438 110.51918 0.064 111.003654 0.046 111.044151 0.131 111.508812 0.218 112.012634 0.317 112.513199 0.057 113.50602 0.062 113.990036 0.093 114.986153 0.263 115.024315 0.036 115.054344 0.102 116.049538 0.294 116.909241 0.08 116.984238 0.092 117.021828 0.424 117.057396 2.367 117.522156 0.092 117.917145 0.078 118.041374 0.737 118.065186 2.152 119.001244 0.28 119.049248 7.769 119.054291 0.066 119.059677 0.05 119.524506 0.5 119.9076 0.032 120.002007 0.045 120.024918 0.075 120.044464 3.425 120.057076 0.198 120.080902 0.078 120.940559 0.123 120.980469 0.863 121.039688 0.052 121.064896 3.654 121.067047 0.035 121.088638 0.031 121.491051 0.055 121.501244 1.645 121.98111 0.111 121.988304 0.169 122.001656 0.345 122.096565 0.18 122.994896 0.026 123.991394 0.222 125.490662 0.127 125.989632 0.399 126.488998 0.146 126.988098 0.126 129.01297 2.673 129.513748 0.558 130.002518 0.093 130.065262 0.273 130.500732 0.027 130.5065 11.094 130.508911 0.064 130.515533 0.136 130.529587 0.09 131.007065 2.122 131.011673 0.038 131.073059 0.12 132.080902 0.983 133.052322 0.338 133.065033 0.115 133.088745 0.343 133.988358 0.199 134.060135 7.488 134.065414 0.052 134.919983 0.18 134.956207 0.771 134.989319 0.031 135.058319 0.047 135.061859 0.149 135.067963 26.747 135.074036 0.178 135.078415 0.04 135.927795 0.1 136.951935 0.065 137.011856 0.254 137.476166 0.155 137.918228 0.052 138.012695 0.05 138.018204 12.255 138.027832 0.223 138.03717 0.076 138.043411 0.108 138.474564 0.055 138.518906 2.482 138.915863 0.086 138.99118 0.155 139.923676 0.065 139.973434 0.063 140.931244 0.097 142.014496 0.148 144.05574 0.097 144.988007 0.668 145.489059 0.092 145.986023 0.178 146.060287 0.046 146.481415 0.062 146.985947 0.234 147.485718 0.117 147.982712 0.081 148.075912 0.136 148.480591 0.128 148.978638 0.174 149.08371 0.482 149.526337 0.188 149.703461 0.033 149.711121 0.064 149.713898 0.146 149.716431 0.082 149.719498 0.074 149.725967 0.048 150.054688 0.092 150.063141 0.254 150.069 0.198 150.074158 0.053 150.076309 0.037 150.082138 0.234 150.08432 0.63 150.091431 100.0 150.098557 0.663 150.101898 0.956 150.106689 0.055 150.110733 0.031 150.113754 0.276 150.119965 0.365 150.127945 0.097 150.136017 0.081 150.951248 1.014 151.096863 0.06 151.952972 0.076 151.998978 0.459 152.941727 0.036 152.950745 0.05 152.9673 0.132 152.999649 0.046 153.065338 0.03 153.948959 0.056 153.960022 0.069 154.94696 0.192 155.954971 0.411 155.991638 0.302 156.490906 0.147 156.990005 0.069 157.952713 0.091 167.954117 0.093 168.102173 0.089 168.961975 0.227 170.010361 0.065 171.959717 0.09 172.958481 0.162 173.524353 0.044 178.946457 0.951 END IONS BEGIN IONS TITLE=CCMSLIB00010134191 PEPMASS=168.102 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=MCE-DRUG NAME=Synephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134191 SCANS=4467 40.987274 0.128 42.033798 5.252 42.035866 0.154 44.049408 0.503 44.97929 1.35 45.033421 0.197 45.987125 0.819 46.994934 3.222 48.002762 0.24 48.990696 0.197 51.02301 0.121 53.038555 0.335 55.017796 0.22 55.934269 0.651 56.049381 1.172 56.942112 0.433 57.057198 2.165 57.934685 0.526 58.932568 0.166 58.997631 0.304 59.930141 1.68 60.993881 0.214 61.010529 2.283 61.927658 0.256 62.01836 1.958 62.989777 8.632 62.993618 0.145 63.006378 0.171 63.997616 0.526 64.014214 0.208 64.985535 0.517 65.038437 1.762 66.046265 0.145 67.041458 0.147 69.009834 0.197 69.998993 1.297 70.957764 0.413 71.92923 0.18 72.936958 1.416 75.935257 0.157 76.933029 0.151 77.008125 0.503 77.038429 0.693 77.940628 0.197 78.013374 5.275 78.018661 0.115 78.515305 0.188 79.004288 0.225 79.021088 4.031 79.054062 1.906 80.009087 0.395 80.024734 0.143 80.049362 0.405 80.061913 0.399 81.016922 0.391 81.06971 0.934 81.990379 0.171 82.494553 0.18 82.979576 0.187 83.483795 0.542 83.987717 0.34 84.488266 0.131 84.95903 0.137 87.01992 0.232 88.968422 0.16 89.059479 0.164 90.006477 0.563 90.046227 0.754 90.947563 0.959 90.995461 1.918 91.054092 19.188 91.060112 0.219 91.499466 1.801 91.985062 1.234 91.999832 0.309 92.049286 0.268 92.488945 5.751 92.992767 4.357 93.069771 0.859 93.493477 0.642 94.041206 1.357 94.065071 0.122 95.048981 4.06 95.056267 0.122 95.951431 0.117 99.011192 4.627 99.51178 0.719 100.000702 18.091999 100.007523 0.293 100.016075 0.171 100.504494 27.545 100.512032 0.284 100.519997 0.26 101.005188 3.996 101.494324 0.678 101.998146 5.024 102.49868 0.769 102.969673 0.501 103.054176 1.786 103.977943 0.136 105.044594 0.687 105.069817 0.168 106.065033 1.307 107.049065 22.493999 107.056519 0.36 107.072639 0.417 108.016388 44.537998 108.023911 0.464 108.029869 0.428 108.033493 0.368 108.056831 2.545 108.065475 0.139 108.517014 7.337 108.957863 0.12 109.005959 0.491 109.018547 0.161 109.064774 1.307 109.50985 1.482 110.010323 0.265 110.06002 0.414 110.519127 0.145 111.508774 0.492 112.012505 0.716 112.513351 0.129 113.50602 0.14 113.990166 0.211 114.986145 0.594 116.909233 0.181 116.984238 0.208 117.021858 0.537 117.057266 1.644 118.041199 0.885 118.065063 2.308 119.001175 0.274 119.049149 6.253 119.05925 0.113 119.524452 1.132 120.025185 0.146 120.044357 2.972 120.940468 0.259 120.9804 1.813 121.064789 2.838 121.491051 0.124 121.501213 3.722 121.980545 0.179 121.988281 0.33 122.001701 0.781 123.991379 0.503 125.490662 0.287 125.989632 0.904 126.488998 0.331 126.988098 0.284 129.012955 6.048 129.513824 1.262 130.002441 0.209 130.065338 0.121 130.506454 25.101 130.515533 0.308 130.529587 0.204 131.007156 4.801 132.080811 0.875 133.065063 0.151 133.088486 0.234 133.988327 0.2 134.060074 7.412 134.920059 0.408 134.956207 1.744 135.067947 10.712 136.951767 0.147 137.011826 0.388 137.476166 0.35 138.018188 27.73 138.027832 0.505 138.03717 0.172 138.043411 0.244 138.474564 0.124 138.518951 5.617 138.991135 0.35 139.923813 0.148 139.973434 0.143 140.931183 0.219 142.014496 0.336 144.988007 1.511 145.489059 0.208 145.986023 0.404 146.481415 0.141 146.985947 0.53 147.485718 0.265 147.982712 0.183 148.075912 0.126 148.480591 0.29 148.978638 0.395 149.083603 0.267 149.526337 0.426 149.713593 0.33 150.054688 0.209 150.063141 0.575 150.068726 0.449 150.091431 100.0 150.1017 2.163 150.113693 0.624 150.119965 0.826 150.127945 0.22 150.136017 0.184 150.951263 2.295 151.096863 0.135 151.952972 0.171 151.998978 1.038 152.950745 0.113 152.9673 0.298 153.948959 0.126 153.960022 0.157 154.94696 0.434 155.955032 0.931 155.991638 0.683 156.490906 0.332 156.990005 0.157 157.952713 0.205 168.102173 0.202 168.962036 0.513 170.010361 0.146 171.959717 0.204 172.958481 0.367 178.946457 2.153 END IONS BEGIN IONS TITLE=CCMSLIB00010134192 PEPMASS=168.102 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=MCE-DRUG NAME=Synephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134192 SCANS=4468 40.987274 0.463 42.033798 19.068001 42.035866 0.561 44.049408 1.825 44.97929 4.902 45.033447 0.717 45.987125 2.973 46.994934 11.698 48.002773 0.805 48.990696 0.716 51.02301 0.439 53.038555 1.216 55.017796 0.798 55.934269 2.362 56.049381 4.254 56.942112 1.572 57.057198 7.86 57.934685 1.908 58.932568 0.603 58.997631 1.105 59.930141 6.1 60.993881 0.776 61.010536 8.288 61.927658 0.928 62.018349 7.108 62.989773 31.337 62.993618 0.525 62.995605 0.432 63.006332 0.62 63.997616 1.911 64.014214 0.755 64.985519 1.878 65.038437 6.398 66.046265 0.528 67.041458 0.534 69.009773 0.714 69.998993 4.709 70.957764 1.501 71.92923 0.652 72.936958 5.14 75.935257 0.571 76.933029 0.547 77.008125 1.827 77.038429 2.517 77.940628 0.716 78.014023 7.478 78.515305 0.684 79.004288 0.818 79.021072 9.229 79.054062 6.921 80.049362 1.469 80.061913 1.448 81.017097 0.451 81.06971 3.393 81.990379 0.622 82.494492 0.652 82.979576 0.679 83.483795 1.967 83.987717 1.233 84.488266 0.474 84.95903 0.498 87.01992 0.843 88.968422 0.582 90.046227 2.736 90.947563 3.482 90.995461 6.964 91.054085 69.658997 91.060112 0.797 91.499329 6.538 91.985062 4.48 91.999832 1.122 92.049286 0.974 92.488945 20.879999 92.992767 15.819 93.069733 3.118 93.493477 2.33 94.041206 4.925 94.065071 0.444 95.048981 14.74 95.056267 0.443 95.951431 0.425 99.01091 0.665 100.000702 65.681999 100.007523 1.062 100.016075 0.62 100.504463 100.0 100.512032 1.03 100.519997 0.942 101.00518 14.508 101.494324 2.461 101.998146 18.24 102.49868 2.793 102.969673 1.818 103.054176 6.483 103.977943 0.493 105.044594 2.494 105.069839 0.611 106.065033 4.746 107.049049 81.661003 107.056519 1.308 107.072639 1.515 108.016342 7.5 108.056831 9.241 108.065475 0.503 108.516975 1.306 108.957863 0.435 109.005959 1.783 109.064697 4.652 109.509811 5.379 110.010323 0.964 110.06002 1.502 111.508774 1.788 112.012505 2.601 112.513351 0.47 113.50602 0.508 116.909233 0.656 117.057251 5.97 118.041199 3.212 118.065063 8.377 119.049103 2.236 120.044357 10.789 120.940468 0.939 120.9804 6.582 121.064751 2.675 121.980545 0.65 121.988281 1.199 130.065338 0.438 132.080688 1.243 133.088486 0.848 133.988327 0.725 134.060074 26.909 134.920044 1.48 134.956116 0.931 135.067917 38.889 137.011612 1.408 138.991135 1.272 139.923813 0.536 140.931183 0.793 148.075912 0.457 149.083603 0.968 150.091248 1.127 150.951324 1.2 151.998978 3.769 155.954849 1.281 170.010361 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010134193 PEPMASS=168.102 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=MCE-DRUG NAME=Synephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134193 SCANS=4469 42.033852 0.105 45.033436 0.176 48.002785 0.202 61.010525 1.125 62.01836 0.624 62.989777 2.235 64.985542 0.19 69.009888 0.117 78.013237 5.275 78.018661 0.115 79.021088 3.27 80.009094 0.394 80.024658 0.143 81.016891 0.382 82.494629 0.13 89.059479 0.164 90.006531 0.455 91.054115 1.629 91.499825 0.316 99.011169 2.814 99.511826 0.296 100.000793 0.126 100.504601 1.058 101.005127 0.121 107.049957 0.214 108.016357 24.209999 108.02401 0.334 108.033279 0.207 108.517006 3.732 109.01825 0.142 109.06485 0.457 110.519127 0.145 113.990166 0.211 114.986092 0.498 116.984116 0.195 117.021866 0.222 119.000916 0.135 119.049103 3.244 119.05925 0.113 119.524414 0.773 121.064758 1.334 121.491051 0.124 121.501167 3.722 122.001732 0.781 123.991333 0.353 125.490654 0.217 125.98967 0.849 126.489128 0.331 126.98806 0.284 129.012939 6.048 129.513718 1.262 130.002518 0.209 130.506409 25.101 130.515778 0.284 130.529587 0.204 131.00705 4.801 132.080566 0.461 134.956116 1.27 135.067917 2.213 137.012024 0.171 137.476013 0.35 138.018158 27.73 138.027832 0.505 138.03717 0.172 138.043411 0.244 138.474564 0.124 138.518906 5.617 139.973434 0.143 142.014359 0.313 144.987961 1.511 145.489059 0.208 145.985992 0.404 146.985947 0.53 147.485718 0.265 147.982712 0.183 148.480591 0.29 148.978607 0.395 149.52626 0.426 150.054535 0.209 150.062958 0.575 150.068573 0.333 150.091354 100.0 150.1017 2.163 150.113312 0.624 150.119919 0.826 150.136017 0.184 150.951157 1.558 151.096863 0.135 152.950745 0.113 152.967285 0.28 153.948959 0.126 154.946945 0.361 155.954971 0.423 155.991638 0.683 156.490906 0.332 156.990005 0.157 168.102173 0.202 168.961884 0.421 171.959503 0.204 172.958603 0.367 178.946365 2.153 END IONS BEGIN IONS TITLE=CCMSLIB00010134194 PEPMASS=168.102 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=MCE-DRUG NAME=Synephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 INCHIAUX=YRCWQPVGYLYSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134194 SCANS=4470 42.033791 0.575 45.033371 0.219 48.002735 0.288 57.057205 0.345 61.010517 1.616 62.018375 1.372 62.989784 3.513 63.006439 0.164 64.98558 0.242 69.00988 0.2 78.013245 6.021 79.021095 4.844 80.009079 0.474 80.024811 0.158 81.016891 0.47 90.006432 0.677 91.054131 5.86 91.49971 0.691 93.069946 0.197 99.011215 5.561 99.511757 0.864 100.000748 0.376 100.504669 4.544 101.005272 0.513 105.069794 0.195 107.049507 0.476 108.016411 53.528 108.023842 0.558 108.029869 0.514 108.033615 0.442 108.517021 8.818 109.018814 0.194 109.064827 1.57 109.510078 0.329 114.986191 0.714 116.984352 0.25 117.021851 0.646 117.057327 0.402 119.001305 0.329 119.049179 7.515 119.524475 1.361 120.025185 0.175 121.064812 3.411 121.501282 3.36 122.001656 0.718 123.991409 0.604 125.490669 0.345 125.989594 1.086 126.488869 0.382 126.988144 0.328 129.013031 2.396 129.51413 0.557 130.002365 0.244 130.506516 26.697001 130.51532 0.37 131.007278 5.14 132.080978 1.051 133.065063 0.181 134.92009 0.204 134.956284 2.096 135.068039 6.874 136.951767 0.177 137.011963 0.393 137.47641 0.278 138.018295 11.717 138.519058 2.396 142.014618 0.403 144.988144 0.655 145.98613 0.154 146.481415 0.169 148.978699 0.256 149.526611 0.158 149.713593 0.396 150.054886 0.202 150.063324 0.672 150.068848 0.539 150.091537 100.0 150.114212 0.558 150.12001 0.79 150.127945 0.265 150.951324 2.758 151.952972 0.206 152.9673 0.359 153.960022 0.189 154.946976 0.522 155.955139 1.118 157.952713 0.246 168.962173 0.617 171.959976 0.203 172.958313 0.347 178.94664 1.314 END IONS BEGIN IONS TITLE=CCMSLIB00010134195 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134195 SCANS=4471 41.038658 0.676 41.51638 0.074 41.768375 0.235 42.033894 0.305 43.017879 3.114 44.049507 0.073 45.033531 3.211 50.510689 0.196 52.018253 0.077 53.038605 0.166 54.03384 0.179 55.041668 0.203 55.05423 2.351 56.049454 0.855 57.057327 0.096 58.065163 0.191 61.007248 0.121 62.015125 0.273 63.022949 3.595 64.018204 0.097 65.038597 1.226 67.054161 0.199 68.049454 1.208 69.033485 0.165 69.057381 0.078 69.069855 0.372 70.065033 0.427 77.038582 0.154 78.033852 0.078 79.054184 0.101 80.049416 0.091 81.069908 0.082 82.065063 0.253 83.060356 0.224 83.072945 0.073 84.044373 0.151 84.080719 3.385 85.028381 0.135 86.015091 0.343 86.096497 0.259 87.022934 1.812 87.043976 7.224 87.046478 0.122 88.018188 0.279 88.030731 0.102 89.038582 3.355 90.033821 0.23 90.046379 0.149 91.054253 0.105 94.065117 0.411 95.049133 0.254 96.044373 0.244 96.080757 1.89 97.075935 0.53 98.015106 0.092 98.059914 0.66 99.02298 0.128 100.075676 0.118 110.096405 0.179 111.022995 0.102 111.09166 0.265 111.104248 0.262 112.075714 0.185 112.099518 1.913 113.038589 4.321 113.107353 0.207 114.033852 0.668 114.046432 0.624 115.054237 1.524 116.0495 0.314 116.062065 0.14 116.070656 0.13 117.057297 0.401 120.080704 0.136 122.060051 0.069 122.096397 0.427 124.112053 6.785 124.11425 0.085 126.046371 0.11 127.041664 0.083 127.054306 0.102 128.049515 0.582 132.057007 0.271 137.038681 0.231 138.046448 0.39 139.054276 14.942 139.056747 0.119 139.060455 0.086 140.04953 9.305 140.062073 4.321 141.057327 0.472 141.069916 0.155 142.086441 0.089 145.064758 0.076 146.060028 0.092 149.713943 0.154 149.716217 0.296 150.0914 0.582 151.094543 0.103 164.049667 0.233 165.057541 0.419 166.054565 0.084 166.05687 0.173 166.065262 29.597 166.073502 0.197 167.039337 0.263 167.054993 0.101 167.057617 0.117 167.059967 0.129 167.06221 0.242 167.06488 0.783 167.073059 100.0 167.080963 0.756 167.083771 0.274 167.086182 0.137 167.08847 0.176 167.093124 0.072 167.098785 0.235 167.10675 0.295 168.076416 0.078 168.102051 0.311 170.109146 0.139 170.117691 21.761 170.126221 0.143 173.518295 0.157 173.521561 0.085 173.52356 0.238 173.526077 0.219 181.050934 0.093 186.112595 1.867 196.144867 0.271 201.034271 0.639 201.99762 0.249 202.027725 0.202 202.030792 0.629 202.033127 0.373 202.041962 91.263 202.050888 0.478 202.053085 0.602 202.056366 0.219 202.058823 0.646 202.076065 0.276 202.086685 0.295 210.077835 0.118 213.108093 0.154 227.105469 5.926 227.607071 1.865 227.621323 0.089 228.108704 0.206 283.156067 0.531 283.657837 0.272 304.119781 0.468 305.122772 0.091 389.162903 2.147 END IONS BEGIN IONS TITLE=CCMSLIB00010134196 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134196 SCANS=4472 43.017792 2.731 45.033428 1.442 55.054089 1.381 56.049366 2.016 67.05407 0.436 68.049355 0.396 70.064919 0.706 82.064903 0.597 84.080627 4.695 86.096687 0.351 87.043861 11.281 97.075737 0.507 98.059837 1.556 112.099525 0.82 113.107338 0.488 124.111984 5.308 150.091431 0.664 166.066147 0.349 167.039337 0.621 167.073059 100.0 167.098785 0.555 167.10675 0.696 170.117691 32.050999 173.518295 0.371 173.522644 0.543 173.525909 0.516 186.112564 2.949 196.144867 0.639 201.99762 0.587 202.041916 99.777 202.058823 1.524 202.076065 0.65 202.086685 0.697 227.105789 1.178 227.606522 0.412 283.156067 1.252 283.657837 0.642 304.119965 0.436 389.162903 5.063 END IONS BEGIN IONS TITLE=CCMSLIB00010134197 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134197 SCANS=4473 43.017792 2.731 45.033428 1.442 55.054089 1.381 56.049366 2.016 67.05407 0.436 68.049355 0.396 70.064919 0.706 82.064903 0.597 84.080551 4.695 86.096687 0.351 87.043839 11.281 97.075737 0.507 98.059837 1.556 124.111977 5.308 150.091446 0.664 166.066147 0.349 167.039337 0.621 167.073059 100.0 167.098785 0.555 167.10675 0.696 170.117752 4.09 173.523682 0.465 202.042114 17.948999 304.120789 0.436 END IONS BEGIN IONS TITLE=CCMSLIB00010134198 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134198 SCANS=4474 84.080719 2.544 87.043991 1.879 112.099419 0.821 113.107376 0.451 124.11203 1.086 150.0914 0.526 167.073029 14.845 170.117599 32.123001 173.518295 0.372 173.525909 0.517 186.112442 1.731 201.997177 0.588 202.041824 100.0 202.058823 1.527 202.076065 0.651 202.086624 0.698 227.105865 1.181 227.605972 0.413 304.119049 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00010134199 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134199 SCANS=4475 84.080879 0.596 112.099777 0.443 113.1073 0.61 167.073288 4.907 170.117783 30.197001 173.521759 0.679 186.112625 3.691 196.144867 0.8 201.998215 0.53 202.042007 100.0 202.086761 0.778 227.105606 0.694 227.607193 0.433 283.156067 1.567 283.657837 0.804 389.162903 6.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134200 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134200 SCANS=4476 43.017792 2.731 45.033428 1.442 55.054089 1.381 56.049366 2.016 67.05407 0.436 68.049355 0.396 70.064919 0.706 82.064903 0.597 84.080582 4.695 86.096687 0.351 87.043839 11.281 98.059837 1.556 124.111977 5.308 150.091415 0.664 166.066147 0.349 167.039337 0.621 167.073059 100.0 167.098785 0.555 167.10675 0.696 170.117752 4.09 173.523682 0.465 202.042114 17.948999 END IONS BEGIN IONS TITLE=CCMSLIB00010134201 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134201 SCANS=4477 84.080719 2.544 87.043991 1.879 112.099571 0.641 113.107384 0.33 124.11203 1.086 150.091263 0.526 167.073029 14.845 170.117599 32.123001 173.518295 0.372 186.112442 1.731 201.997177 0.588 202.041809 100.0 202.058823 1.527 202.076065 0.651 202.086624 0.698 227.105606 0.799 227.605972 0.413 304.119019 0.372 END IONS BEGIN IONS TITLE=CCMSLIB00010134202 PEPMASS=389.163 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=MCE-DRUG NAME=Bepotastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 INCHIAUX=YWGDOWXRIALTES-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134202 SCANS=4478 84.080879 0.596 167.073288 4.907 170.117783 30.197001 186.112625 3.691 196.145264 0.684 201.998215 0.53 202.042007 100.0 202.086761 0.778 227.105682 0.653 283.155914 1.066 283.658051 0.556 389.162842 6.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134203 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134203 SCANS=4479 41.038677 0.556 44.049515 13.894 45.033459 3.017 51.02298 0.946 56.04945 10.86 58.064999 0.486 58.536674 0.199 62.015064 0.289 63.022949 1.393 65.038582 12.283 73.06472 5.811 74.023659 0.9 77.038567 0.927 78.046425 0.344 82.06501 0.459 84.044411 0.381 89.038567 1.126 91.054207 30.211 91.057526 0.259 95.049133 0.563 102.054901 14.26 105.069901 0.239 107.049133 0.228 112.099625 0.825 115.054237 23.497 116.062065 0.919 117.057266 1.023 117.065025 0.312 117.069847 56.591999 117.07254 0.592 118.065102 0.319 119.085396 0.72 121.065025 0.211 130.086273 67.544998 130.088577 0.789 130.091995 0.646 134.096436 33.373001 134.098862 0.272 134.102509 0.32 144.08078 0.759 145.052216 0.36 146.060028 1.05 146.072647 0.45 149.702042 0.332 149.707825 0.243 149.711319 0.226 149.715134 0.987 149.717987 0.607 149.720398 0.341 149.723969 0.224 149.727524 0.403 151.075363 0.283 160.075745 1.543 160.112152 35.319 160.119873 0.231 161.083603 1.909 162.127777 0.983 165.091064 0.292 173.519135 0.701 173.522339 0.779 173.525009 0.888 177.091034 0.35 188.107117 0.494 190.086655 1.213 192.102081 4.353 194.117645 0.397 206.117996 1.681 206.154449 0.722 234.13533 0.56 234.1492 100.0 234.160416 0.229 234.163025 0.551 236.092163 3.604 238.107727 3.914 283.156189 1.929 283.657104 0.927 291.669556 1.989 292.171448 0.941 304.118073 0.473 425.20871 0.642 499.244751 2.528 END IONS BEGIN IONS TITLE=CCMSLIB00010134204 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134204 SCANS=4480 44.049412 4.621 45.033394 3.017 56.049332 10.038 58.064999 0.486 73.064568 2.659 82.06501 0.459 91.054039 17.157 102.054787 9.208 112.099625 0.825 115.054008 0.852 117.069771 41.527 119.085365 0.72 130.086243 14.482 134.096405 7.906 160.112183 7.434 161.083771 1.135 162.127792 0.983 173.519135 0.701 173.521545 0.746 173.524002 0.82 190.086899 1.213 192.102249 3.374 206.118591 0.513 206.15448 0.722 234.149246 100.0 236.092163 3.604 238.107788 3.914 283.156189 1.929 283.657104 0.927 291.669556 1.989 292.171448 0.941 304.118073 0.473 425.20871 0.642 499.244751 2.528 END IONS BEGIN IONS TITLE=CCMSLIB00010134205 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134205 SCANS=4481 44.049374 11.128 45.033394 7.265 56.049332 24.171 58.064999 1.17 73.064568 6.404 82.06501 1.106 91.054039 41.314999 102.054779 22.173 112.09964 1.932 115.054008 2.051 117.069763 100.0 119.085396 1.305 130.086227 34.874001 134.09639 19.039 160.112228 17.903 161.083771 2.733 173.523621 1.622 190.086899 2.922 192.102341 8.126 234.149551 5.203 236.093369 1.128 304.118073 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010134206 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134206 SCANS=4482 44.049595 0.948 102.054916 0.492 112.099602 0.825 117.069916 2.768 119.085335 0.681 130.086273 12.375 134.09642 6.008 160.112183 7.18 162.127792 0.983 173.524307 0.82 192.102112 0.811 206.118591 0.513 206.15448 0.722 234.149231 100.0 236.092041 3.604 238.107758 3.914 283.155945 1.929 283.657104 0.927 END IONS BEGIN IONS TITLE=CCMSLIB00010134207 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134207 SCANS=4483 119.085365 0.81 130.085999 1.578 134.096466 0.614 160.11171 0.6 173.519135 0.789 173.521545 0.84 192.101883 0.577 234.149246 100.0 236.092087 1.557 238.107819 3.33 283.156738 0.882 291.669556 2.239 292.171448 1.059 425.20871 0.723 499.244751 2.846 END IONS BEGIN IONS TITLE=CCMSLIB00010134208 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134208 SCANS=4484 44.049374 11.128 45.033386 7.265 56.049335 24.171 58.064999 1.17 73.064575 6.404 82.06501 1.106 91.054047 41.314999 102.054802 22.173 112.09964 1.932 115.054008 2.051 117.069778 100.0 119.085396 1.305 130.086243 34.874001 134.09642 19.039 160.112274 17.903 161.083771 2.733 173.523621 1.622 190.086899 2.922 192.102371 8.126 234.14978 5.203 236.093369 1.128 304.118073 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010134209 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134209 SCANS=4485 44.049595 0.948 102.054916 0.492 112.099602 0.825 117.069969 2.768 119.085335 0.681 130.086334 12.375 134.096481 6.008 160.112198 7.18 162.127792 0.983 192.102112 0.811 206.118591 0.513 206.15448 0.722 234.149231 100.0 236.092087 3.604 238.107758 3.914 283.155945 1.929 283.657104 0.927 END IONS BEGIN IONS TITLE=CCMSLIB00010134210 PEPMASS=499.244 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=MCE-DRUG NAME=MOEXIPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 INCHIAUX=UWWDHYUMIORJTA-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134210 SCANS=4486 119.085365 0.81 130.085999 1.578 134.096466 0.614 160.11171 0.6 173.521545 0.84 192.101883 0.577 234.149246 100.0 236.092087 1.557 238.10762 3.33 283.156738 0.882 291.669556 2.239 292.171448 1.059 425.20871 0.723 499.245117 2.846 END IONS BEGIN IONS TITLE=CCMSLIB00010134211 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134211 SCANS=4487 40.018288 0.415 41.038681 2.304 42.03392 0.353 43.029179 3.861 43.041763 0.327 43.519505 0.099 44.037003 0.052 47.776192 0.227 51.022972 0.069 52.018246 0.375 52.030819 0.094 53.0135 0.808 53.026073 0.101 53.038635 0.291 53.997513 0.118 54.02132 4.68 54.033894 0.235 55.029148 2.346 56.036968 1.496 56.04953 1.066 57.04483 0.075 57.057388 0.209 58.06514 10.637 58.067398 0.055 65.013458 3.496 66.021286 3.588 66.033867 0.125 67.029099 1.273 67.041687 0.136 67.054047 0.986 68.024345 3.303 68.03698 0.081 68.0495 0.989 69.032181 0.053 69.044815 0.177 77.01342 0.08 77.038246 0.271 78.033844 0.462 79.016518 0.643 79.029099 0.494 79.04171 0.092 79.054039 6.865 79.059387 0.172 79.061981 0.139 80.024353 6.203 80.026482 0.098 80.036888 0.107 80.0495 0.277 81.032188 2.07 81.044754 0.695 82.016174 0.089 82.040031 2.302 82.052521 0.071 83.047966 0.066 83.060341 0.571 84.055679 0.13 85.050827 0.063 91.016624 0.056 91.029297 0.054 92.024361 4.065 92.036865 0.047 93.032196 0.403 93.044769 0.863 94.040016 1.04 95.048874 1.36 95.06044 1.207 96.043846 0.229 96.055672 0.161 97.039711 0.053 97.064606 0.127 103.029091 0.196 104.024284 0.063 105.03212 0.064 105.044762 1.41 106.027451 0.724 106.040031 1.216 106.052643 0.107 107.035286 13.956 107.037361 0.208 107.039505 0.118 107.047852 0.296 107.06041 0.133 108.038727 0.116 108.043106 24.405001 108.046463 0.319 108.048805 0.075 108.055649 0.888 109.050926 11.924 109.055321 0.114 109.063393 0.053 110.034966 0.092 112.050667 0.049 117.032211 0.073 118.040039 0.129 119.035294 1.133 120.043129 0.277 120.055679 0.955 121.039696 0.098 121.050934 0.419 122.058861 0.07 122.071289 1.491 123.054008 1.022 123.066551 0.111 126.066338 0.06 130.040039 0.414 131.035187 0.051 132.043106 0.078 132.05571 0.955 133.038391 8.27 133.05098 0.783 133.063553 0.504 134.040131 0.154 134.046188 36.584999 134.048798 0.878 134.05127 0.376 134.054031 0.09 134.058716 0.657 135.054047 0.39 136.061874 1.131 137.045868 1.768 137.082306 0.101 145.050873 0.072 146.046234 0.49 147.066605 1.853 148.061859 0.46 148.074493 0.1 149.069778 0.42 149.082291 4.956 149.703003 0.109 149.706924 0.081 149.709579 0.142 149.715271 0.256 149.717606 0.171 149.721085 0.123 149.725876 0.047 149.729736 0.129 150.05275 0.052 150.055801 0.08 150.0578 0.217 150.064926 31.83 150.067566 0.529 150.072037 0.172 150.077347 1.074 151.061432 0.079 151.072754 0.879 157.051025 0.222 158.058868 0.053 159.054092 0.232 162.077652 0.128 163.072769 1.28 164.093231 2.633 165.077393 0.061 172.062027 0.337 173.069885 1.007 173.523514 0.182 173.526352 0.122 174.068604 0.321 174.070724 0.198 174.077637 45.257 174.085999 0.239 174.089264 0.155 175.061707 0.587 175.072922 3.997 176.080627 0.366 189.088379 0.074 191.063751 0.245 191.076248 0.051 191.088043 0.161 191.090897 0.266 191.093964 0.711 191.096039 0.628 191.104156 100.0 191.112305 0.266 191.11438 0.669 191.118042 0.198 191.120316 0.092 191.122894 0.08 191.126312 0.049 191.134705 0.073 191.136795 0.175 191.145187 0.266 191.156586 0.112 287.162506 8.389 END IONS BEGIN IONS TITLE=CCMSLIB00010134212 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134212 SCANS=4488 41.03854 0.456 56.049324 0.43 58.064941 6.825 67.054047 2.699 77.038246 0.741 79.054039 18.804001 79.059387 0.47 79.061981 0.381 83.060127 0.458 95.048874 3.726 97.064606 0.347 105.044548 1.013 107.035179 0.583 108.042839 0.54 109.050705 5.027 120.05542 0.444 122.07106 1.125 132.055237 0.474 134.04599 9.224 136.061813 0.802 137.045578 0.73 147.066391 1.183 149.082123 3.166 150.064774 22.541 150.07692 0.632 151.07254 0.555 163.072617 1.508 164.093094 2.506 173.522247 0.304 173.526993 0.334 174.07756 13.449 175.072754 0.685 176.0802 0.318 191.063751 0.671 191.104187 100.0 191.119003 0.426 191.136795 0.48 191.145187 0.727 191.156586 0.307 287.162506 22.978001 END IONS BEGIN IONS TITLE=CCMSLIB00010134213 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134213 SCANS=4489 41.03854 2.024 56.049324 1.907 58.064941 30.277 67.054016 11.976 77.038246 3.287 79.053955 83.421997 79.059387 2.084 79.061981 1.69 83.060127 2.032 95.048874 16.531 105.044548 4.492 107.035179 2.586 108.042839 2.398 109.050705 22.302999 120.05542 1.968 122.07106 4.991 132.055237 2.104 134.04599 40.922001 136.061813 3.559 137.045578 3.239 147.066391 5.247 149.082123 14.045 150.064758 100.0 150.07692 2.803 151.07254 2.463 163.072617 6.69 164.093094 11.119 173.526993 1.482 174.077545 59.666 175.072754 3.04 176.0802 1.409 191.104065 91.573997 191.119003 1.889 END IONS BEGIN IONS TITLE=CCMSLIB00010134214 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134214 SCANS=4490 67.054276 0.332 79.054283 6.474 97.064606 0.347 150.065002 1.954 164.093124 0.373 173.522247 0.304 174.07785 0.837 191.063797 0.671 191.104233 100.0 191.136795 0.48 191.145187 0.727 191.156586 0.307 287.162231 5.907 END IONS BEGIN IONS TITLE=CCMSLIB00010134215 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134215 SCANS=4491 79.054054 2.047 191.06366 0.672 191.104141 100.0 287.162567 39.637001 END IONS BEGIN IONS TITLE=CCMSLIB00010134216 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134216 SCANS=4492 41.03854 2.024 56.049324 1.907 58.064938 30.277 67.054016 11.976 77.038246 3.287 79.053955 83.421997 79.059387 2.084 79.061981 1.69 83.060127 2.032 95.048874 16.531 105.044548 4.492 107.035179 2.586 108.042839 2.398 109.05069 22.302999 120.05542 1.968 122.07106 4.991 132.055237 2.104 134.045975 40.922001 136.061813 3.559 137.045578 3.239 147.066391 5.247 149.082123 14.045 150.064743 100.0 150.07692 2.803 151.07254 2.463 163.072617 6.69 164.093094 11.119 174.07753 59.666 175.072754 3.04 176.0802 1.409 191.10405 91.573997 191.119003 1.889 END IONS BEGIN IONS TITLE=CCMSLIB00010134217 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134217 SCANS=4493 67.054276 0.332 79.054298 6.474 97.064606 0.347 150.065002 1.954 164.093124 0.373 173.522247 0.304 174.07785 0.837 191.063797 0.671 191.104233 100.0 191.136795 0.48 191.145187 0.727 191.156586 0.307 287.162231 5.907 END IONS BEGIN IONS TITLE=CCMSLIB00010134218 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134218 SCANS=4494 79.054054 2.047 191.06366 0.672 191.104141 100.0 287.162567 39.637001 END IONS BEGIN IONS TITLE=CCMSLIB00010134219 PEPMASS=452.185 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=MCE-DRUG NAME=TAS-114 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1 INCHI=InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1 INCHIAUX=AMCGLRWKUQPNKD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134219 SCANS=4495 40.018272 3.6 41.038673 3.777 42.033928 7.751 43.017933 6.458 44.013176 2.116 44.049568 5.341 51.022987 5.444 52.018215 0.404 53.002254 2.197 53.038647 1.856 55.017834 2.566 56.049545 0.617 58.065147 4.82 59.049183 1.091 63.985172 1.589 65.038605 1.932 67.029083 0.435 68.013107 3.56 69.069901 1.663 70.028748 42.194 77.038597 30.438 78.046387 0.635 79.98008 3.842 82.028694 18.389 91.054237 24.521 93.069862 28.415001 94.041321 0.631 95.024002 2.854 95.049164 33.415001 96.008018 27.009001 102.046448 1.273 103.05423 29.903999 103.057281 0.371 105.044754 4.823 105.069855 1.367 113.034576 100.0 113.038185 1.372 113.041725 0.934 115.054306 0.503 119.085533 2.243 121.064781 99.399002 121.067001 0.945 121.070023 0.913 121.073151 0.656 122.027054 36.808998 122.029823 0.366 123.011063 0.474 125.034592 11.62 133.064758 5.375 140.037766 3.554 149.715439 1.475 149.718552 0.344 152.037704 8.183 173.516663 0.663 173.522964 1.167 173.525848 0.858 189.127625 52.540001 206.097046 0.675 245.092331 0.646 264.065369 23.65 END IONS BEGIN IONS TITLE=CCMSLIB00010134220 PEPMASS=452.185 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=MCE-DRUG NAME=TAS-114 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1 INCHI=InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1 INCHIAUX=AMCGLRWKUQPNKD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134220 SCANS=4496 55.017681 2.498 58.064976 2.319 70.028481 2.616 82.028572 20.450001 91.054085 6.46 93.069702 16.872999 95.048973 3.941 96.007759 3.249 103.054115 8.33 105.069855 2.435 113.034523 94.379997 113.041725 1.664 119.085533 3.995 121.064697 100.0 121.073151 1.168 122.026978 28.898001 125.034508 7.548 133.064758 9.577 140.037781 6.331 152.037704 14.578 173.516663 1.18 189.12767 93.603996 206.097046 1.202 245.092331 1.151 264.065369 42.133999 END IONS BEGIN IONS TITLE=CCMSLIB00010134221 PEPMASS=452.185 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=MCE-DRUG NAME=TAS-114 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1 INCHI=InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1 INCHIAUX=AMCGLRWKUQPNKD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134221 SCANS=4497 55.017681 2.498 58.064976 2.319 70.028481 2.616 82.028557 20.450001 91.054085 6.46 93.069702 16.872999 95.048973 3.941 96.007759 3.249 103.054115 8.33 105.069855 2.435 113.034439 28.818001 119.085091 1.69 121.064682 100.0 121.073151 1.168 122.026939 28.898001 125.034454 3.154 133.064774 9.577 173.516571 1.085 189.127716 14.028 206.097046 1.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134222 PEPMASS=452.185 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=MCE-DRUG NAME=TAS-114 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1 INCHI=InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1 INCHIAUX=AMCGLRWKUQPNKD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134222 SCANS=4498 113.034607 100.0 119.085693 4.407 121.064934 1.525 122.027115 6.811 125.034622 4.41 140.037842 4.469 152.037827 13.778 189.127731 85.992996 264.06543 46.473999 END IONS BEGIN IONS TITLE=CCMSLIB00010134223 PEPMASS=452.185 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=MCE-DRUG NAME=TAS-114 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1 INCHI=InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1 INCHIAUX=AMCGLRWKUQPNKD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134223 SCANS=4499 82.028793 1.318 113.03447 100.0 113.041725 1.763 119.085556 3.776 121.064934 4.349 122.027008 11.784 125.03447 7.997 133.064682 1.876 140.03775 6.708 152.037598 15.446 173.516739 1.251 189.127609 99.178001 245.092331 1.22 264.065186 17.870001 END IONS BEGIN IONS TITLE=CCMSLIB00010134224 PEPMASS=479.065 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=MCE-DRUG NAME=AZD7545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 INCHIAUX=DTDZLJHKVNTQGZ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134224 SCANS=4500 42.033916 2.474 51.022972 4.908 52.018211 3.144 63.022907 8.067 65.038567 13.303 72.044121 24.796 77.038597 1.609 78.033798 2.439 79.054199 1.521 80.013062 2.923 80.049408 1.179 81.033424 1.099 86.99958 3.322 90.033813 11.484 91.041649 1.075 95.049103 1.988 98.999596 1.969 104.025421 2.518 105.033066 2.233 106.028748 2.38 108.044327 1.959 110.005867 1.594 111.013786 0.948 111.04406 3.108 114.01049 17.832001 120.080688 10.07 121.028343 19.105 121.039627 3.213 126.01046 4.225 127.018181 5.649 130.005432 1.457 142.005463 35.771 144.021255 1.281 145.982605 3.506 148.075699 2.984 149.083496 4.049 149.707733 1.736 149.714493 6.735 149.717484 4.989 149.721436 4.869 156.974716 2.433 173.518158 3.053 173.522934 3.92 173.52533 3.742 173.527237 1.069 173.977661 100.0 173.995361 2.17 201.973587 2.102 294.000153 5.036 313.987091 3.531 339.056885 7.734 452.019379 4.964 479.065582 14.033 END IONS BEGIN IONS TITLE=CCMSLIB00010134225 PEPMASS=479.065 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=MCE-DRUG NAME=AZD7545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 INCHIAUX=DTDZLJHKVNTQGZ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134225 SCANS=4501 72.044121 24.796 104.025421 2.518 105.033066 2.233 120.080536 9.166 121.028229 18.85 127.018173 5.649 142.005249 7.152 148.075699 2.984 149.083496 4.049 149.720871 4.869 173.518158 3.053 173.52327 3.812 173.977676 100.0 173.995361 2.17 201.973587 2.102 294.000153 5.036 313.987091 3.531 339.057343 7.486 452.019379 4.964 479.065582 14.033 END IONS BEGIN IONS TITLE=CCMSLIB00010134226 PEPMASS=479.065 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=MCE-DRUG NAME=AZD7545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 INCHIAUX=DTDZLJHKVNTQGZ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134226 SCANS=4502 72.044121 24.796 104.025421 2.518 105.033066 2.233 120.080513 7.993 121.028244 18.85 127.018135 5.649 142.00531 7.152 149.083496 4.049 173.52327 3.812 173.977676 100.0 173.995361 2.17 201.973587 2.102 293.999847 3.128 END IONS BEGIN IONS TITLE=CCMSLIB00010134227 PEPMASS=479.065 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=MCE-DRUG NAME=AZD7545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 INCHIAUX=DTDZLJHKVNTQGZ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134227 SCANS=4503 149.720871 34.695 173.517502 18.111 479.065582 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134228 PEPMASS=479.065 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=MCE-DRUG NAME=AZD7545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 INCHIAUX=DTDZLJHKVNTQGZ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134228 SCANS=4504 72.044128 42.681 120.080559 25.84 121.028214 36.237999 127.018227 13.028 142.005112 9.175 148.075699 8.412 173.518707 8.608 173.977692 100.0 294.000336 14.199 313.987091 9.955 339.057343 21.105 452.019379 13.994 END IONS BEGIN IONS TITLE=CCMSLIB00010134229 PEPMASS=490.182 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=MCE-DRUG NAME=LY3295668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1 INCHI=InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 INCHIAUX=YQQZZYYQTCPEAS-OYLFLEFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134229 SCANS=4505 42.033916 0.358 53.038582 1.219 63.022892 0.626 68.049446 2.122 71.060333 0.409 78.033829 0.417 79.041656 0.732 80.049461 0.472 83.029137 1.156 84.036949 0.702 90.033783 1.187 91.041626 0.688 97.063431 0.733 98.039978 5.408 99.047829 4.138 107.029144 0.98 108.044342 0.524 109.032265 0.559 110.040024 2.131 111.047852 2.124 115.054291 0.338 117.057281 0.335 124.075615 1.263 125.050972 0.434 128.050568 2.788 130.065125 0.815 132.080811 0.344 135.047836 0.437 136.042999 0.364 137.050888 0.99 138.058762 0.364 139.066574 0.532 142.065231 0.34 143.005783 47.261002 143.016815 0.853 145.002594 1.905 145.063705 0.398 146.039948 0.482 148.05574 0.836 149.715408 2.155 149.717911 1.767 151.054077 0.452 151.066757 0.526 157.076019 0.616 158.071152 0.428 161.063583 1.585 162.071335 2.243 163.066574 3.05 163.079437 1.187 164.061691 1.039 165.069656 1.222 166.077438 0.996 172.032455 3.214 173.521423 0.619 173.524353 1.537 173.526627 0.699 173.530991 1.167 177.082397 5.914 178.077591 3.099 186.048294 2.058 186.090118 0.946 188.062256 0.485 189.070175 0.883 193.088623 5.984 198.04837 0.878 205.088715 9.007 206.096466 100.0 207.104233 5.483 219.104065 1.42 226.121826 0.788 230.096207 0.818 238.079712 1.223 239.129669 2.166 243.105011 1.126 244.112473 2.178 245.119049 0.885 253.14534 1.594 259.100952 0.927 259.13562 10.518 266.074554 8.455 267.161163 0.372 273.151581 7.442 282.069427 0.809 285.151398 0.919 287.167145 1.109 313.145966 0.812 472.17099 18.02 490.181122 7.093 END IONS BEGIN IONS TITLE=CCMSLIB00010134230 PEPMASS=490.182 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=MCE-DRUG NAME=LY3295668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1 INCHI=InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 INCHIAUX=YQQZZYYQTCPEAS-OYLFLEFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134230 SCANS=4506 98.039825 2.024 124.075615 1.263 143.005722 47.261002 143.016815 0.853 145.002594 1.905 161.063629 1.336 162.071198 2.243 163.06633 1.531 163.07959 1.187 164.061539 0.912 165.069565 0.935 166.077286 0.996 172.032455 3.214 173.529022 1.028 173.530991 1.167 177.082321 3.312 178.077499 1.628 186.048294 2.058 186.090118 0.946 189.070435 0.883 193.088623 5.984 198.04837 0.878 205.08876 9.007 206.096512 100.0 207.104355 3.442 219.104065 1.42 226.121826 0.788 230.095856 0.818 238.079712 1.223 239.129669 2.166 243.105011 1.126 244.112686 2.178 245.119049 0.885 253.145462 1.594 259.100952 0.927 259.135742 6.755 266.074768 4.215 273.151825 4.592 282.069427 0.809 285.151398 0.919 287.167145 1.109 313.145966 0.812 472.17099 18.02 490.181122 7.093 END IONS BEGIN IONS TITLE=CCMSLIB00010134231 PEPMASS=490.182 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=MCE-DRUG NAME=LY3295668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1 INCHI=InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 INCHIAUX=YQQZZYYQTCPEAS-OYLFLEFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134231 SCANS=4507 98.039825 2.024 124.075615 1.263 143.005722 47.261002 143.016815 0.853 145.002594 1.905 161.063629 1.336 162.071198 2.243 163.06633 1.531 163.07959 1.187 164.061539 0.912 165.069565 0.935 166.077286 0.996 172.032455 3.214 173.531891 1.167 177.082321 3.312 178.077499 1.628 186.048111 2.058 186.090118 0.946 189.070435 0.883 193.088623 5.984 198.04837 0.878 205.08876 9.007 206.096527 100.0 207.104401 3.442 219.104065 1.42 226.121826 0.788 230.095856 0.818 238.079712 1.223 239.129669 2.166 243.105011 1.126 244.112686 2.178 245.119049 0.885 253.145462 1.594 259.100952 0.927 259.135803 6.755 266.074829 1.887 273.151947 4.592 285.151398 0.919 287.167145 1.109 END IONS BEGIN IONS TITLE=CCMSLIB00010134232 PEPMASS=490.182 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=MCE-DRUG NAME=LY3295668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1 INCHI=InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 INCHIAUX=YQQZZYYQTCPEAS-OYLFLEFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134232 SCANS=4508 143.005768 8.981 173.529022 5.705 186.048553 7.67 206.096436 94.339996 207.104294 11.384 259.13562 23.073999 266.074768 23.393 273.151703 20.08 282.069427 4.492 313.145966 4.508 472.170868 100.0 490.181091 5.177 END IONS BEGIN IONS TITLE=CCMSLIB00010134233 PEPMASS=490.182 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=MCE-DRUG NAME=LY3295668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1 INCHI=InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 INCHIAUX=YQQZZYYQTCPEAS-OYLFLEFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134233 SCANS=4509 173.530075 8.039 206.095993 6.618 266.074677 5.588 472.171173 100.0 490.181122 48.988998 END IONS BEGIN IONS TITLE=CCMSLIB00010134234 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134234 SCANS=4510 127.035538 25.99 137.034683 2.819 149.701675 1.462 149.707642 2.706 149.715378 10.877 149.717194 7.536 149.719788 3.461 149.726089 2.389 149.73175 1.362 149.737549 0.958 152.045654 100.0 173.522415 5.011 173.525208 5.225 173.530594 4.157 199.032822 5.766 226.020538 3.084 227.027954 35.938 242.038086 2.307 270.034149 2.262 335.05954 2.285 378.066406 1.288 397.069977 2.207 421.07312 8.812 548.107849 4.783 624.188232 2.01 END IONS BEGIN IONS TITLE=CCMSLIB00010134235 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134235 SCANS=4511 127.035538 25.99 137.034683 2.819 152.045685 100.0 173.523132 5.011 173.52562 5.225 173.530594 4.157 199.032822 5.766 226.020538 3.084 227.027954 35.938 242.038086 2.307 335.05954 2.285 397.069977 2.207 421.073273 8.812 548.107849 4.783 624.188232 2.01 END IONS BEGIN IONS TITLE=CCMSLIB00010134236 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134236 SCANS=4512 127.035538 25.99 137.034683 2.819 152.045685 100.0 173.530655 4.157 199.032822 5.766 226.020538 3.084 227.027954 35.938 242.038086 2.307 335.05954 2.285 END IONS BEGIN IONS TITLE=CCMSLIB00010134237 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134237 SCANS=4513 152.045471 34.186001 173.523132 56.862999 173.52562 59.297001 397.069977 25.051001 421.073273 100.0 548.108887 54.278 END IONS BEGIN IONS TITLE=CCMSLIB00010134238 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134238 SCANS=4514 173.530518 100.0 548.105713 62.926998 624.188232 55.182999 END IONS BEGIN IONS TITLE=CCMSLIB00010134239 PEPMASS=624.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Relugolix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134239 SCANS=4515 127.035301 18.105 152.045593 100.0 173.53009 34.702999 227.027847 29.179001 END IONS BEGIN IONS TITLE=CCMSLIB00010134240 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134240 SCANS=4516 41.02607 0.384 42.033878 6.437 43.041729 0.687 44.049465 1.427 52.802578 0.499 56.049446 9.824 58.064983 100.0 58.068352 3.769 58.071712 1.04 70.065041 8.909 72.080589 0.472 83.060356 0.627 84.068085 0.928 97.075737 0.989 98.083778 0.661 99.091537 23.813999 99.09948 0.495 100.099289 32.646999 100.106316 0.539 101.107422 0.525 149.702042 0.389 149.705704 0.3 149.708374 0.258 149.712173 0.43 149.714737 1.129 149.717834 0.703 149.720093 0.326 149.723755 0.281 149.728745 0.401 154.06102 0.289 163.05452 0.471 166.09761 0.741 170.071655 0.219 171.079208 0.326 173.51712 0.544 173.520981 0.364 173.523605 0.845 173.526428 0.712 173.528412 0.81 173.531036 0.569 183.055298 0.304 184.108139 0.217 186.065933 0.23 197.08223 0.237 211.050507 0.253 211.061554 0.47 212.069656 0.227 213.077148 0.258 225.077347 1.074 226.085037 0.425 239.056625 0.309 253.072083 0.63 254.079941 1.251 255.124222 1.546 282.111481 0.46 283.119446 9.033 285.135162 0.221 299.114441 1.168 311.151062 3.675 312.158142 0.316 475.212189 21.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010134241 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134241 SCANS=4517 42.03376 1.506 44.049362 1.427 52.802578 0.499 56.049278 5.639 58.064915 100.0 58.068352 3.769 58.071712 1.04 70.064857 5.464 72.080505 0.472 84.067863 0.726 97.075737 0.989 98.08371 0.661 99.091423 23.813999 99.09948 0.495 100.099281 32.646999 100.106316 0.539 101.107422 0.525 163.05452 0.471 166.09758 0.573 173.51712 0.544 173.526428 0.712 173.528732 0.81 173.531036 0.569 254.079758 1.251 255.124466 1.071 282.111481 0.46 283.11969 7.416 299.114441 0.963 311.151367 3.675 475.212189 21.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010134242 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134242 SCANS=4518 42.033722 1.506 44.049294 1.258 56.049232 5.639 58.06485 100.0 58.068371 3.769 58.071716 1.04 70.064789 5.464 72.080505 0.472 84.067757 0.726 97.075584 0.989 99.091263 10.765 100.099106 8.451 166.09758 0.573 173.526428 0.712 173.528946 0.534 254.079758 1.251 255.124466 1.071 282.111481 0.46 283.119354 7.416 299.113953 0.963 END IONS BEGIN IONS TITLE=CCMSLIB00010134243 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134243 SCANS=4519 52.802578 2.352 58.064808 9.989 99.091148 12.245 100.098976 18.809 173.51712 2.565 173.531021 2.682 475.212067 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134244 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134244 SCANS=4520 42.033829 0.945 44.049423 1.648 56.049351 4.365 58.064995 100.0 58.068325 2.809 58.071709 0.985 70.064941 4.796 84.06797 0.802 97.075912 0.969 98.08371 0.763 99.091522 27.504 99.09948 0.571 100.099365 37.705002 100.106316 0.622 101.107422 0.606 163.05452 0.544 173.528595 0.936 173.531052 0.572 283.120087 6.669 299.11496 1.104 311.151367 4.244 475.216034 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010134245 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134245 SCANS=4521 42.033722 1.506 44.049294 1.258 56.049232 5.639 58.064846 100.0 58.068371 3.769 58.069962 2.689 58.071716 1.04 70.064789 5.464 72.080505 0.472 84.067757 0.726 97.075584 0.989 99.091263 10.765 100.099106 8.451 166.09758 0.573 173.526428 0.712 254.079758 1.251 255.124466 1.071 282.111481 0.46 283.119354 7.416 299.113953 0.963 END IONS BEGIN IONS TITLE=CCMSLIB00010134246 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134246 SCANS=4522 52.802578 2.352 58.064808 9.989 99.091148 12.245 100.098976 18.809 173.51712 2.565 475.211884 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134247 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010134247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134247 SCANS=4523 42.033829 0.945 44.049423 1.648 56.049351 4.365 58.064995 100.0 58.068325 2.809 58.070095 1.783 58.071709 0.985 70.064941 4.796 84.06797 0.802 97.075912 0.969 98.08371 0.763 99.091522 27.504 99.09948 0.571 100.099365 37.705002 100.106316 0.622 101.107422 0.606 163.05452 0.544 173.528595 0.936 283.120087 6.669 299.11496 1.104 311.151367 4.244 475.216034 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010134248 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134248 SCANS=4524 41.038651 0.973 42.033897 0.824 43.017933 0.089 43.041698 0.521 44.049541 12.531 45.765514 0.1 50.015137 0.133 51.004112 0.188 51.022972 0.545 53.03862 21.614 54.010052 0.175 54.033844 0.182 55.017929 0.127 55.054272 0.159 56.049511 0.401 57.013519 0.529 57.057304 0.105 57.069912 0.218 58.065128 8.164 63.022907 0.369 65.038559 0.149 66.029999 0.179 66.033813 100.0 66.035866 0.904 66.038116 0.198 66.04641 0.19 67.01783 14.3 67.019966 0.174 67.054214 0.212 68.049431 0.109 68.994614 0.255 70.065048 0.232 72.080788 0.108 74.015068 0.539 75.004074 0.712 75.022911 3.872 76.030769 0.128 77.019707 0.277 77.038559 0.377 79.054214 0.681 80.049469 10.231 80.051582 0.176 81.013611 0.558 81.069786 3.501 83.029121 0.339 84.068291 0.119 84.080711 3.284 85.076027 0.987 87.022865 0.166 89.038551 0.369 90.046379 0.458 91.05423 5.577 94.041328 0.08 95.049179 0.122 96.036934 0.164 96.080727 0.243 97.076088 0.222 98.083794 0.1 98.096336 0.392 99.004066 0.657 99.091621 0.694 101.019707 1.919 101.038582 3.793 101.103394 0.136 101.107277 26.017 101.11068 0.215 102.046394 3.922 103.054214 0.132 104.025642 0.747 104.06205 0.14 105.013481 0.245 105.069878 0.622 107.029129 0.752 107.06041 3.694 108.044426 0.939 109.044815 0.601 112.09919 0.242 113.03968 0.11 114.027588 0.543 115.054237 3.15 116.062096 0.221 118.041306 0.569 119.049156 7.834 119.051338 0.103 120.037003 2.221 121.0448 9.475 121.046967 0.147 125.019737 1.439 125.070976 2.563 127.035431 0.339 129.033478 6.011 129.044724 7.544 129.04715 0.104 131.029175 1.355 133.044815 4.75 133.064804 0.137 134.072678 0.274 135.049225 0.28 135.055283 52.740002 135.057907 0.185 135.060303 0.454 135.063156 0.134 135.091705 0.131 139.035431 0.883 140.043228 4.281 141.05101 0.104 143.049194 1.316 145.026001 0.878 148.031876 0.823 149.036133 0.105 149.039749 12.339 149.042572 0.221 149.046738 0.116 149.697861 0.107 149.70134 0.138 149.705505 0.173 149.708801 0.279 149.714935 0.571 149.717499 0.389 149.720291 0.313 149.723572 0.15 149.72702 0.183 149.731125 0.162 150.027679 0.313 151.028275 0.163 151.035416 26.024 152.081802 1.4 153.051056 3.438 155.066666 0.766 159.041718 0.564 163.055496 0.523 164.043274 0.269 164.081848 0.581 165.051117 0.479 167.030396 0.616 168.038254 2.622 169.026291 0.098 169.046097 0.444 171.041733 8.725 171.046127 0.105 173.057373 0.938 173.517227 0.299 173.521927 0.367 173.523819 0.469 173.526627 0.128 173.529465 0.343 183.052048 0.282 183.054214 0.24 183.061722 47.681999 183.071381 0.258 185.057541 0.125 188.04454 0.109 203.067963 8.118 214.084381 0.105 228.099792 0.126 232.144669 23.155001 232.158264 0.162 271.141754 0.338 303.168182 6.94 315.168854 0.724 534.305481 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010134249 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134249 SCANS=4525 44.04945 2.259 58.06496 14.037 66.033676 11.787 70.065002 2.682 79.054306 2.266 81.069656 13.622 84.080528 12.704 85.076157 2.455 97.07618 2.374 98.096321 4.049 99.091606 6.076 101.107132 42.953999 112.09919 2.796 133.044586 2.583 135.055191 100.0 149.039673 8.143 152.082077 2.548 153.051086 9.884 171.041901 5.729 173.056946 3.122 173.517227 3.462 173.524292 5.183 173.529465 3.97 183.061874 27.051001 203.068024 15.461 232.14476 42.855 271.141571 3.908 303.168457 51.598 315.168854 8.379 534.305481 7.783 END IONS BEGIN IONS TITLE=CCMSLIB00010134250 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134250 SCANS=4526 44.04945 2.259 58.06496 14.037 66.033676 11.787 70.065002 2.682 79.054306 2.266 81.069656 13.622 84.080528 12.704 85.076157 2.455 97.07618 2.374 98.096321 4.049 99.091576 6.076 101.107132 41.896999 112.09919 2.796 133.044586 2.583 135.055191 100.0 149.039673 8.143 152.082077 2.548 153.051086 9.884 171.041901 5.729 173.056946 3.122 173.524384 5.183 173.528992 3.97 183.061874 27.051001 203.068161 15.461 232.145782 3.376 END IONS BEGIN IONS TITLE=CCMSLIB00010134251 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134251 SCANS=4527 99.091644 8.497 101.107132 83.248001 135.055145 28.155001 173.524185 9.125 173.529953 7.391 203.067856 23.6 232.144653 83.056 271.141571 7.575 303.168304 100.0 315.168854 16.239 END IONS BEGIN IONS TITLE=CCMSLIB00010134252 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134252 SCANS=4528 101.107193 21.542999 173.517227 17.879999 232.144943 41.057999 303.168854 100.0 315.168854 20.698999 534.305481 40.195 END IONS BEGIN IONS TITLE=CCMSLIB00010134253 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134253 SCANS=4529 58.064945 18.695 66.033714 11.095 81.069626 12.838 84.080513 8.628 101.107117 42.873001 135.055145 100.0 173.528992 11.856 183.061737 30.337999 203.068298 15.373 END IONS BEGIN IONS TITLE=CCMSLIB00010134254 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134254 SCANS=4530 101.107162 73.726997 135.055389 25.771999 173.524185 20.393999 203.067932 20.85 232.145065 71.803001 303.168793 100.0 315.170105 17.964001 END IONS BEGIN IONS TITLE=CCMSLIB00010134255 PEPMASS=534.305 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=MCE-DRUG NAME=Vicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 INCHIAUX=CNPVJJQCETWNEU-CYFREDJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134255 SCANS=4531 173.517029 26.021999 232.145004 39.283001 303.168823 100.0 534.304504 41.209 END IONS BEGIN IONS TITLE=CCMSLIB00010134256 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134256 SCANS=4532 42.033878 33.138 43.017883 2.014 43.041698 28.792 44.049515 27.941999 48.024475 0.507 55.054222 1.21 56.049416 1.069 57.057289 1.14 57.069878 4.774 63.023006 0.576 65.038582 4.407 68.049408 0.727 70.028687 6.773 71.036499 21.844 72.044289 1.722 84.044403 0.972 85.028313 0.883 85.052208 2.584 86.059982 1.788 88.039215 2.405 91.054153 28.757999 92.0494 0.994 105.069672 2.78 106.065041 1.083 112.039207 8.174 112.050407 6.677 115.054169 3.142 116.0495 1.146 117.057243 1.21 118.064972 1.325 119.010101 0.748 120.044327 7.414 130.049774 24.09 131.057663 0.856 132.044281 0.736 132.08075 2.232 140.030487 0.699 140.04953 0.976 142.065063 2.653 148.111923 0.644 149.703537 0.794 149.709412 0.631 149.711655 0.583 149.71347 2.493 149.716415 2.751 149.719345 1.8 149.723572 0.533 149.726471 0.929 158.096527 3.046 160.036789 2.748 160.075714 23.84 161.020844 4.414 163.01651 2.388 166.003555 1.275 168.025497 1.355 169.02594 2.465 173.516693 1.777 173.521698 1.916 173.524155 2.65 173.52652 1.15 173.530563 1.465 173.534195 1.133 174.016235 10.302 176.107132 12.005 188.032043 2.542 191.081528 16.469 208.038193 7.813 209.022079 0.675 234.054031 0.575 236.019165 0.576 236.033081 91.449997 237.017685 1.147 247.144363 90.418999 254.043472 0.522 275.139343 16.653 278.044128 2.501 279.028168 1.673 285.094116 1.91 296.014832 1.398 296.024048 1.4 296.054565 100.0 386.171967 1.188 552.172485 1.841 570.184021 1.699 END IONS BEGIN IONS TITLE=CCMSLIB00010134257 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134257 SCANS=4533 42.033852 3.011 43.041714 2.316 44.049511 19.955 57.069893 4.774 70.028671 3.313 71.036461 7.005 85.052315 1.182 91.054138 13.144 105.06929 1.153 112.039192 7.633 112.050407 6.677 118.064926 1.325 120.044342 7.414 130.049744 16.294001 132.080917 2.196 158.096695 3.046 160.036758 1.096 160.07579 23.84 161.020966 2.388 169.02597 2.465 173.516693 1.777 173.526077 2.342 173.530563 1.465 173.534195 1.133 174.016403 6.468 176.107224 12.005 188.032501 1.109 191.081558 9.53 208.0383 5.757 236.033325 26.638 237.017975 1.147 247.144394 90.418999 275.139343 16.653 278.044586 2.501 279.028412 1.673 285.094116 1.91 296.014832 1.398 296.024048 1.4 296.054596 100.0 386.171967 1.188 552.172485 1.841 570.184021 1.699 END IONS BEGIN IONS TITLE=CCMSLIB00010134258 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134258 SCANS=4534 42.033852 11.304 43.041714 8.695 44.049511 74.911003 57.069893 17.923 70.028671 12.438 71.036461 26.298 85.052315 4.439 91.054138 49.342999 105.06929 4.327 112.039246 28.653999 112.050522 25.066 118.064926 4.976 120.044342 27.830999 130.050064 11.392 132.080917 8.245 158.096695 11.435 160.036758 4.114 160.07579 89.498001 161.020966 8.965 169.02597 9.254 173.524384 5.665 173.526855 8.357 174.016403 24.281 176.107224 45.066002 188.032501 4.163 191.08165 22.415001 208.0383 21.611 236.03334 100.0 237.017975 4.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134259 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134259 SCANS=4535 112.050285 2.097 130.049698 8.983 173.515823 1.643 173.52533 2.342 173.534195 1.133 191.081146 2.367 236.033035 2.454 247.144089 46.330002 275.139038 16.653 285.093689 1.91 296.054291 100.0 552.172485 1.841 570.184021 1.699 END IONS BEGIN IONS TITLE=CCMSLIB00010134260 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134260 SCANS=4536 112.038986 2.074 112.050278 4.358 130.049713 16.907 173.517502 1.844 173.530563 1.521 191.081604 9.889 236.033325 13.446 247.144562 93.823997 275.139771 11.888 278.044586 2.595 279.028412 1.736 285.094849 1.182 296.014832 1.451 296.024048 1.452 296.054901 100.0 386.171967 1.232 END IONS BEGIN IONS TITLE=CCMSLIB00010134261 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134261 SCANS=4537 42.033852 11.304 43.041714 8.695 44.049511 74.911003 57.069893 17.923 70.028671 12.438 71.036461 26.298 85.052315 4.439 91.054138 49.342999 105.06929 4.327 112.039246 28.653999 112.050522 25.066 118.064926 4.976 120.044342 27.830999 130.050064 11.392 132.080917 8.245 158.096695 11.435 160.036758 4.114 160.07579 89.498001 161.020966 8.965 169.02597 9.254 173.524384 5.665 174.016403 24.281 176.107224 45.066002 188.032501 4.163 191.08165 22.415001 208.0383 21.611 236.03334 100.0 237.017975 4.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134262 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134262 SCANS=4538 112.050285 2.097 130.049698 8.983 173.52533 2.342 191.081146 2.367 236.033035 2.454 247.144058 46.330002 275.139038 16.653 285.093689 1.91 296.05423 100.0 552.172485 1.841 570.184021 1.699 END IONS BEGIN IONS TITLE=CCMSLIB00010134263 PEPMASS=570.186 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=MCE-DRUG NAME=Emricasan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 INCHIAUX=SCVHJVCATBPIHN-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134263 SCANS=4539 112.038986 2.074 112.050278 4.358 130.049713 16.907 173.530563 1.521 191.081604 9.889 236.033325 13.446 247.144547 93.823997 275.139771 11.888 278.044586 2.595 279.028412 1.736 285.094849 1.182 296.014832 1.451 296.024048 1.452 296.054901 100.0 386.171967 1.232 END IONS BEGIN IONS TITLE=CCMSLIB00010134264 PEPMASS=666.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NATAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O INCHI=InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 INCHIAUX=NCXMLFZGDNKEPB-FFPOYIOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134264 SCANS=4540 79.054024 66.588997 81.069489 45.356998 85.027985 48.360001 91.053986 91.330002 93.069679 37.691002 95.012413 57.889 95.048859 56.016998 105.069916 58.463001 117.069839 66.929001 129.070129 51.162998 131.085709 37.014999 157.101196 39.299 159.11647 43.973999 173.519592 83.107002 173.522781 100.0 183.117645 44.144001 243.138687 46.173 END IONS BEGIN IONS TITLE=CCMSLIB00010134265 PEPMASS=666.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NATAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O INCHI=InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 INCHIAUX=NCXMLFZGDNKEPB-FFPOYIOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134265 SCANS=4541 79.054024 72.910004 81.069489 49.661999 85.027985 52.951 91.053986 100.0 93.069679 41.269001 95.012413 63.383999 95.048859 61.334999 105.069916 64.013 117.069839 73.281998 129.070129 56.02 131.085709 40.528 END IONS BEGIN IONS TITLE=CCMSLIB00010134267 PEPMASS=666.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NATAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O INCHI=InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 INCHIAUX=NCXMLFZGDNKEPB-FFPOYIOWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134267 SCANS=4543 157.101196 47.286999 159.11647 52.912998 173.519592 100.0 183.117645 53.117001 243.139236 55.558998 END IONS BEGIN IONS TITLE=CCMSLIB00010134268 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=MCE-DRUG NAME=Kawain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)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+/t12-/m0/s1 INCHIAUX=XEAQIWGXBXCYFX-GUOLPTJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134268 SCANS=4544 41.038654 0.379 43.017803 0.405 46.994907 0.434 50.01519 0.958 51.022999 1.761 52.030838 0.245 53.038605 0.22 55.017895 3.886 57.033485 0.223 57.934818 9.076 61.010632 0.978 62.015163 0.482 62.018459 0.933 63.00655 0.164 63.022968 14.129 65.038612 15.739 68.942619 0.296 68.996895 2.495 72.937134 0.281 74.015144 2.674 74.93084 4.933 74.937531 4.609 75.02298 3.362 75.945427 0.688 76.030792 2.213 77.038574 2.95 78.046432 1.675 79.021263 0.186 85.028503 0.308 86.015144 0.564 87.022972 2.076 87.945435 0.258 88.03083 0.271 89.038635 21.417 89.041115 0.376 91.054085 7.231 92.025635 0.951 92.947975 0.369 93.955772 0.356 94.041351 0.442 95.04911 3.246 98.01516 3.278 99.02301 1.452 99.044037 0.926 100.030853 0.822 102.046455 2.708 102.914696 1.656 103.038925 0.414 103.054054 0.647 104.930389 2.909 105.044739 0.438 105.955925 0.205 108.057022 0.36 109.064949 0.675 110.015114 0.513 111.023071 0.516 113.038651 0.287 114.046486 0.46 115.046913 0.148 115.049583 0.491 115.054298 100.0 115.059128 0.946 115.06179 0.21 115.064201 0.301 116.07077 0.63 117.069733 0.292 119.049049 0.133 119.917542 0.549 120.925133 0.291 121.007347 0.254 122.015205 1.84 122.940933 2.006 123.023018 1.24 124.030914 0.485 125.038673 0.473 126.046455 2.893 127.039322 0.488 127.054283 2.099 128.061996 10.827 129.04483 0.199 129.069992 6.064 131.04924 0.323 133.065369 0.371 134.94104 0.381 137.928024 2.418 139.054306 0.638 141.069962 9.021 142.077789 2.909 143.085785 1.702 145.06488 2.924 147.923843 0.136 149.702332 0.191 149.709778 0.871 149.715927 0.563 149.718094 0.34 149.72522 0.563 150.046524 1.479 151.054352 3.11 152.054916 0.231 152.062149 42.335999 152.069336 0.307 152.944977 0.373 152.95163 6.047 153.0625 0.253 153.069962 45.523998 153.077225 0.341 154.077805 2.293 155.049179 0.406 155.060455 1.455 155.085632 24.298 155.09314 0.142 157.065094 2.218 157.101456 0.142 162.046463 0.224 163.054367 1.12 164.062225 0.482 165.070099 2.217 166.077927 0.243 167.085815 1.234 168.057129 0.483 169.065002 7.183 170.072815 14.567 170.957199 1.421 170.961136 1.892 171.080933 4.208 173.524017 0.297 174.951172 0.311 175.075623 0.426 179.060608 0.413 181.065079 18.048 181.076263 0.19 182.944962 0.371 185.082077 0.4 185.086426 0.289 185.09639 51.536999 185.103928 0.168 185.106018 0.349 187.112228 1.574 188.966354 0.876 189.091415 0.989 190.947235 0.781 192.962814 0.903 199.075867 5.732 213.091705 6.184 231.102386 1.966 END IONS BEGIN IONS TITLE=CCMSLIB00010134269 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=MCE-DRUG NAME=Kawain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)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+/t12-/m0/s1 INCHIAUX=XEAQIWGXBXCYFX-GUOLPTJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134269 SCANS=4545 43.017803 1.21 46.994907 1.3 51.023029 0.887 55.017891 11.627 57.934696 4.544 61.010563 2.698 62.018459 2.791 65.038391 2.541 68.942619 0.886 68.996895 7.465 74.930695 9.08 74.937218 1.328 75.945518 0.953 77.038383 1.919 85.028503 0.92 89.038307 0.939 91.05407 21.636 92.025482 1.02 92.947853 1.103 93.955772 1.064 94.041351 1.322 95.048973 9.711 99.044037 2.771 102.914581 1.388 103.038925 1.24 103.054054 1.936 104.93026 0.889 105.044594 1.259 109.064949 2.019 115.054306 100.0 115.064201 0.902 116.07077 1.885 117.069603 0.874 120.925133 0.869 122.940872 3.441 127.039322 1.459 127.054161 3.003 128.061966 32.396 129.069992 18.143 131.04924 0.967 133.065369 1.111 137.927887 3.539 141.06987 5.68 142.077774 3.313 143.085785 5.093 145.06485 8.748 149.709427 2.606 149.724792 1.684 152.062103 60.964001 152.951675 18.091999 153.070023 44.252998 154.077805 5.949 155.060455 4.354 155.08577 26.499001 157.065094 6.635 165.070251 1.072 167.08609 1.295 169.065002 14.81 170.073029 6.796 170.957199 4.252 170.961136 5.662 171.080948 12.59 174.951172 0.931 175.075623 1.274 179.060547 1.235 181.065308 26.343 182.944962 1.111 185.082077 1.198 185.096664 60.457001 187.112289 4.709 188.966354 2.62 189.091415 2.96 190.947235 2.337 192.962814 2.7 199.075867 17.152 213.091705 18.503 231.102386 5.882 END IONS BEGIN IONS TITLE=CCMSLIB00010134270 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=MCE-DRUG NAME=Kawain (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)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+/t12-/m0/s1 INCHIAUX=XEAQIWGXBXCYFX-GUOLPTJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134270 SCANS=4546 43.017803 1.982 46.994907 2.129 51.023029 1.453 55.017719 6.751 57.934696 7.442 61.010498 4.419 62.018307 4.571 65.038391 4.161 68.942619 1.452 68.996895 12.226 74.930695 14.871 74.937218 2.176 75.945518 1.561 77.038383 3.143 89.038307 1.539 91.054047 35.433998 92.025482 1.67 92.947853 1.807 93.955772 1.743 94.041351 2.164 95.048973 15.903 99.043571 1.43 102.914581 2.273 103.054054 3.171 104.93026 1.456 105.044594 2.062 115.054115 100.0 115.064201 1.477 117.069603 1.431 120.925133 1.424 122.940773 5.636 127.039169 1.433 127.054161 4.918 128.061966 53.055 129.069778 28.691999 131.049164 1.583 137.927887 5.796 141.06987 9.302 142.077774 5.425 143.085464 2.849 145.06485 14.327 152.062103 99.842003 153.069885 72.474998 154.077744 9.743 155.060455 7.131 155.085632 4.361 157.064728 3.212 165.070251 1.756 169.065002 24.254 170.072922 11.13 171.080231 2.097 179.060547 2.023 181.06488 5.66 END IONS BEGIN IONS TITLE=CCMSLIB00010134271 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=MCE-DRUG NAME=Kawain (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)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+/t12-/m0/s1 INCHIAUX=XEAQIWGXBXCYFX-GUOLPTJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134271 SCANS=4547 55.017921 11.627 62.018559 1.497 85.028503 0.92 91.054146 1.174 99.044136 2.771 103.038925 1.24 109.064911 2.019 115.054337 100.0 116.070763 1.865 127.039337 1.194 129.070084 14.97 131.049316 0.941 143.085846 2.699 152.95163 18.091999 153.070145 19.594 155.085739 22.834999 157.065079 5.779 170.073288 1.74 170.957199 4.252 171.080933 12.056 174.951172 0.931 175.075623 1.274 181.065231 19.540001 182.944962 1.111 185.082077 1.198 185.096634 60.457001 187.112289 4.709 188.965927 0.958 189.091415 2.96 190.947021 2.337 192.962662 1.535 199.075821 17.152 213.091675 18.503 231.102325 5.882 END IONS BEGIN IONS TITLE=CCMSLIB00010134272 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=MCE-DRUG NAME=Kawain (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)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+/t12-/m0/s1 INCHIAUX=XEAQIWGXBXCYFX-GUOLPTJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134272 SCANS=4548 55.017941 8.361 61.0107 1.35 62.018585 2.266 91.054306 2.028 99.04409 2.662 109.065018 1.277 115.054398 100.0 116.070778 2.021 122.941116 1.427 127.039398 1.565 129.070129 19.454 133.065369 1.191 143.085861 5.461 149.709427 2.795 149.724792 1.806 152.951736 14.868 153.07016 33.193001 154.078003 1.676 155.0858 28.414 157.065216 7.115 167.08609 1.389 170.07309 6.279 170.961136 6.071 171.081024 13.5 181.065414 28.247 185.09671 57.291 187.112305 3.348 188.966507 2.81 190.94754 1.722 192.962906 2.896 199.075928 10.811 213.091751 13.894 231.102692 1.411 END IONS BEGIN IONS TITLE=CCMSLIB00010134273 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=MCE-DRUG NAME=Ganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010134273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134273 SCANS=4549 40.01828 1.421 42.03392 0.025 43.029171 10.637 43.031231 0.041 44.01318 0.077 45.033417 1.141 46.02882 0.064 53.0135 2.558 53.997498 0.085 55.026619 0.023 55.029133 14.708 55.031261 0.082 55.033989 0.022 56.013161 0.127 57.03336 1.049 60.020485 0.074 62.018414 0.047 65.013466 3.186 65.015495 0.032 65.997475 0.133 66.021255 0.024 67.029106 0.248 68.013123 1.082 68.024353 1.48 69.008385 0.117 70.040016 0.128 75.043869 0.185 79.021126 0.057 80.024361 8.45 80.02652 0.167 81.008369 0.839 82.040016 5.114 82.042213 0.087 83.02404 0.455 87.043945 0.58 92.024399 0.334 93.008415 2.776 93.011047 0.041 94.040009 0.058 98.034958 0.114 105.054619 0.117 107.035309 3.09 108.019287 0.072 109.050964 2.037 110.026741 0.024 110.030312 0.112 110.034966 21.004 110.038872 0.236 110.041466 0.072 122.034973 0.075 128.045578 3.537 128.047867 0.062 128.051163 0.025 134.04631 1.827 135.01976 0.044 135.0242 0.221 135.026932 0.055 135.030258 33.317001 135.03244 0.201 135.03627 0.265 135.039902 0.049 135.043488 0.029 136.014297 1.052 140.045593 0.147 149.716568 0.079 151.049454 0.035 152.019684 0.106 152.027878 0.356 152.033707 0.296 152.036911 0.042 152.039413 0.042 152.044312 0.086 152.046829 0.252 152.049591 0.627 152.056808 100.0 152.064041 0.699 152.066132 0.201 152.068222 0.137 152.07222 0.088 152.079758 0.315 152.08577 0.435 152.088882 0.033 152.094055 0.166 152.10199 0.083 153.031357 0.042 153.034164 0.127 153.040878 20.462999 153.048157 0.132 153.0504 0.057 153.052505 0.03 153.070526 0.121 154.024902 0.379 155.045227 0.054 164.056976 0.14 171.051498 0.095 173.523605 0.052 256.105072 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010134274 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=MCE-DRUG NAME=Ganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010134274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134274 SCANS=4550 43.029026 0.93 45.033417 2.127 55.028973 0.965 57.03336 1.957 60.020485 0.138 62.018337 0.087 68.01297 0.105 75.043869 0.345 79.021126 0.106 80.024147 0.377 82.039825 0.592 87.043945 1.082 93.008324 0.142 105.054619 0.218 107.035149 0.615 109.050827 1.614 110.034859 9.026 110.042336 0.123 122.035049 0.11 128.045471 5.541 134.046204 1.168 135.030243 8.2 136.01413 0.432 140.045609 0.16 152.019302 0.197 152.027878 0.663 152.033707 0.552 152.056778 100.0 152.07988 0.587 152.08577 0.812 152.094055 0.31 152.10199 0.155 153.040848 35.903 153.070526 0.226 154.024811 0.597 164.057098 0.261 171.051498 0.177 256.105072 1.505 END IONS BEGIN IONS TITLE=CCMSLIB00010134275 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=MCE-DRUG NAME=Ganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010134275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134275 SCANS=4551 43.029026 2.592 45.033409 5.925 55.028973 2.687 57.03336 5.45 60.020485 0.385 62.018337 0.243 68.01297 0.292 75.043854 0.961 79.021126 0.296 80.024147 1.05 82.039825 1.648 87.043945 0.944 93.008324 0.397 107.035149 1.714 109.050827 4.494 110.034859 25.139 110.042336 0.344 122.035049 0.306 128.045471 15.434 134.046204 3.254 135.030228 22.839001 136.01413 1.204 140.045609 0.445 152.028076 0.553 152.0336 0.382 152.05687 74.18 152.079819 0.512 152.085678 0.515 153.040848 100.0 153.070526 0.629 154.024811 1.663 171.051498 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010134276 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=MCE-DRUG NAME=Ganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010134276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134276 SCANS=4552 45.033455 0.222 57.033337 0.116 75.043945 0.128 87.043976 0.65 105.054596 0.181 135.030853 0.124 152.027878 0.622 152.03363 0.466 152.056732 100.0 152.079788 0.559 152.0858 0.817 152.094025 0.312 152.101883 0.156 153.041077 0.272 164.057129 0.262 256.105042 1.514 END IONS BEGIN IONS TITLE=CCMSLIB00010134277 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=MCE-DRUG NAME=Ganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010134277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134277 SCANS=4553 45.033451 0.287 57.033371 0.34 75.043854 0.209 87.043922 1.082 105.054634 0.218 135.030594 0.133 152.019302 0.197 152.027817 0.663 152.033783 0.552 152.056808 100.0 152.079987 0.587 152.08577 0.761 152.094086 0.291 152.102097 0.137 153.041 0.678 164.057068 0.237 256.105133 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010134278 PEPMASS=372.149 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=MCE-DRUG NAME=602306-29-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134278 SCANS=4554 108.055344 2.189 134.07106 21.406 135.078766 2.18 149.702652 1.253 149.709686 1.93 149.713318 0.849 149.716263 5.84 149.723221 1.829 149.731262 0.869 157.076141 2.082 173.523819 2.46 173.526993 2.359 173.529663 2.264 250.109024 60.540001 251.116821 66.292999 266.103973 2.357 283.107086 3.887 330.102142 100.0 372.149323 15.204 END IONS BEGIN IONS TITLE=CCMSLIB00010134279 PEPMASS=372.149 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=MCE-DRUG NAME=602306-29-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134279 SCANS=4555 108.055344 3.302 134.07106 32.290001 135.078766 3.289 157.076141 3.141 173.526993 3.559 173.529663 3.414 250.109024 91.321999 251.116821 100.0 266.103973 3.555 283.107086 5.863 330.102142 96.183998 372.149323 22.934999 END IONS BEGIN IONS TITLE=CCMSLIB00010134280 PEPMASS=372.149 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=MCE-DRUG NAME=602306-29-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134280 SCANS=4556 108.055344 3.302 134.07106 32.290001 135.078766 3.289 157.076141 3.141 173.526993 3.559 250.109024 91.321999 251.116837 100.0 266.103973 3.555 283.107086 5.863 330.102356 9.731 END IONS BEGIN IONS TITLE=CCMSLIB00010134281 PEPMASS=372.149 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=MCE-DRUG NAME=602306-29-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134281 SCANS=4557 173.529053 3.55 251.116455 3.623 330.102112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134282 PEPMASS=372.149 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=MCE-DRUG NAME=602306-29-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134282 SCANS=4558 173.530304 7.333 330.102203 100.0 372.149323 52.126999 END IONS BEGIN IONS TITLE=CCMSLIB00010134283 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taletrectinib (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1 INCHIAUX=HEVHTYMYEMEBPX-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134283 SCANS=4559 41.026146 0.191 43.029167 0.665 44.036999 0.366 51.023014 0.457 52.01825 0.919 53.026081 0.824 54.033882 14.572 56.773006 0.212 58.065063 0.585 65.03862 0.568 67.029106 1.092 68.036934 3.155 69.044777 0.275 75.022949 0.535 77.038612 0.972 78.04644 0.223 79.029091 1.8 79.054253 2.925 80.036926 1.087 81.044724 11.35 89.038605 0.756 91.05426 0.811 92.036957 0.398 92.049477 0.351 94.039993 1.179 94.06517 0.204 95.049034 1.959 96.055656 0.308 101.107109 1.566 103.054169 1.709 104.04953 1.35 105.033539 1.276 105.04483 0.23 105.057434 0.318 106.065147 4.588 107.049187 12.157 108.055611 4.363 111.044235 0.229 116.049561 1.505 117.057358 0.895 118.041359 1.345 119.04921 0.799 120.044456 5.041 121.05088 0.585 122.060051 2.044 123.060356 2.751 128.049545 0.415 130.065262 0.809 131.04924 1.28 131.06044 0.301 132.044479 4.777 133.052307 2.492 134.060074 6.739 138.07106 0.649 140.049606 0.894 142.052872 0.206 144.044479 0.405 144.055695 0.718 145.052368 0.298 145.076187 0.261 146.060104 0.703 147.055389 0.767 149.071075 0.658 149.715668 1.235 149.717972 0.457 155.060471 1.091 156.044418 0.367 156.068253 0.777 157.076126 0.894 158.04747 0.268 158.060242 0.404 159.055435 0.424 159.068024 0.244 160.063416 0.306 167.060516 0.188 171.055573 0.447 172.063309 0.533 172.087189 0.242 173.071167 1.318 173.521042 0.412 173.521835 0.282 173.523849 0.63 173.526291 0.459 173.530899 0.498 176.082184 0.223 182.071503 0.642 183.055588 0.544 183.079376 0.294 184.063446 0.54 184.086975 0.192 185.071091 1.282 197.082443 0.319 198.066513 0.309 198.079025 0.202 198.09024 0.732 199.074295 2.523 199.098053 2.796 200.082077 5.178 210.066605 1.099 211.074387 1.455 211.098206 0.7 212.082184 7.315 225.07753 0.814 226.085327 11.531 227.079727 0.653 227.082596 0.264 227.093063 100.0 227.106262 0.583 227.109756 0.228 227.145035 0.422 239.092972 1.335 284.150574 2.328 349.146179 20.291 406.204498 20.858999 END IONS BEGIN IONS TITLE=CCMSLIB00010134284 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taletrectinib (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1 INCHIAUX=HEVHTYMYEMEBPX-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134284 SCANS=4560 54.033634 1.067 58.065063 0.773 81.044456 4.247 101.107109 2.069 103.054008 2.098 106.06472 0.922 107.048935 1.481 108.055328 2.708 120.04422 0.672 122.059761 0.858 123.060295 3.634 132.044495 0.749 134.059875 3.333 138.07106 0.857 173.071045 0.851 173.519775 0.544 173.530899 0.658 182.071381 0.518 185.070709 0.817 198.090225 0.967 199.074387 2.788 199.097885 1.646 200.081894 4.723 210.066711 1.331 211.074234 1.923 212.082138 6.325 225.077515 1.075 226.085434 15.233 227.093109 100.0 227.145035 0.557 239.092972 1.763 284.150574 3.075 349.146179 26.806 406.204498 27.556 END IONS BEGIN IONS TITLE=CCMSLIB00010134285 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taletrectinib (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1 INCHIAUX=HEVHTYMYEMEBPX-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134285 SCANS=4561 54.033634 1.067 58.064938 0.773 81.044456 4.247 101.107079 0.883 103.053925 2.098 106.06472 0.922 107.048935 1.481 108.055328 2.708 120.04422 0.672 122.059761 0.858 123.060211 3.634 132.044495 0.749 134.059875 3.333 138.07106 0.857 173.071045 0.851 173.530777 0.658 182.071381 0.518 185.070709 0.817 198.090225 0.967 199.074387 2.788 199.097885 1.646 200.081985 4.723 210.066711 1.331 211.074234 1.923 212.082092 6.325 225.077515 1.075 226.085388 15.233 227.093094 100.0 227.145035 0.557 239.093536 1.763 349.146851 6.48 END IONS BEGIN IONS TITLE=CCMSLIB00010134286 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taletrectinib (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1 INCHIAUX=HEVHTYMYEMEBPX-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134286 SCANS=4562 101.106949 7.508 123.059929 2.532 173.531052 1.906 226.086288 1.997 227.093277 1.961 284.150452 11.158 349.145874 3.573 406.204529 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134287 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taletrectinib (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1 INCHIAUX=HEVHTYMYEMEBPX-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134287 SCANS=4563 58.065197 1.418 101.107361 2.764 103.054298 1.213 123.060524 4.887 173.519775 1.079 200.081055 0.953 212.08223 7.435 226.085464 10.347 227.093124 100.0 239.091614 1.478 284.150818 3.628 349.146027 53.198002 406.204102 6.197 END IONS BEGIN IONS TITLE=CCMSLIB00010134288 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134288 SCANS=4564 41.026073 0.168 41.038658 6.116 42.033901 9.495 43.054317 0.116 44.049534 3.764 53.038616 0.626 55.054249 17.867001 56.049515 0.593 57.057369 0.105 65.038544 0.159 67.054237 0.413 68.049461 0.264 69.069832 4.628 70.065063 9.56 79.054085 0.946 81.057312 0.074 82.065132 0.219 83.072929 0.53 91.054131 0.804 95.049133 0.093 96.080719 0.805 98.088379 0.067 98.091515 0.082 98.096313 100.0 98.099655 1.183 98.102982 0.675 98.107674 0.69 98.110878 0.504 98.115448 0.232 103.053986 0.237 105.033241 0.158 105.069733 0.216 115.054268 0.102 116.061981 0.1 117.069702 0.289 128.061874 0.211 129.06987 0.208 131.085541 0.764 141.069855 0.114 143.08548 0.292 149.709412 0.07 149.716415 0.398 149.717987 0.146 152.061951 0.395 155.085342 0.271 165.069992 0.491 166.077789 0.106 167.085648 1.128 173.522156 0.153 173.524826 0.164 173.527435 0.153 181.100861 0.162 209.132751 0.528 294.221893 2.076 312.232422 13.369 END IONS BEGIN IONS TITLE=CCMSLIB00010134289 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134289 SCANS=4565 42.033802 0.623 44.049385 0.719 55.054077 2.629 69.069611 1.059 70.064896 5.029 79.053963 1.332 91.053978 1.199 96.080559 0.597 98.096138 100.0 98.103127 1.232 98.107674 1.258 98.110878 0.919 98.115448 0.423 103.05381 0.432 105.033241 0.289 105.069626 0.386 117.069534 0.422 128.061752 0.366 129.069916 0.38 131.085526 0.593 143.085434 0.421 155.085251 0.489 167.085724 0.671 173.523438 0.289 173.527435 0.279 181.100388 0.295 209.132904 0.485 294.222046 3.361 312.232422 24.395 END IONS BEGIN IONS TITLE=CCMSLIB00010134290 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134290 SCANS=4566 42.033802 0.648 44.049385 0.748 55.054077 2.735 69.069611 1.101 70.064888 5.232 79.053963 1.386 91.053978 1.247 96.080559 0.621 98.096176 100.0 98.103073 1.281 98.107742 1.271 98.111046 0.863 98.11515 0.368 103.05381 0.45 105.033241 0.301 105.069626 0.402 117.069534 0.439 128.061752 0.381 129.069916 0.395 131.085632 0.617 143.085342 0.438 155.085251 0.509 167.085785 0.698 181.100388 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010134291 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134291 SCANS=4567 70.064949 0.346 79.053978 0.343 98.096207 100.0 98.103195 1.041 98.10788 1.258 98.110809 0.919 98.115692 0.423 131.085403 0.459 143.085587 0.276 167.085663 0.533 173.527435 0.279 209.132904 0.485 294.222443 2.175 312.233246 4.606 END IONS BEGIN IONS TITLE=CCMSLIB00010134292 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134292 SCANS=4568 98.095963 100.0 98.103127 2.027 98.107361 1.94 98.110748 0.906 173.523438 0.495 294.221802 5.744 312.232269 41.692001 END IONS BEGIN IONS TITLE=CCMSLIB00010134293 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134293 SCANS=4569 42.033802 0.648 44.049385 0.748 55.05407 2.735 69.069611 1.101 70.064888 5.232 79.053925 1.386 91.053963 1.247 96.080559 0.621 98.096161 100.0 98.102806 1.281 98.107742 1.271 98.111046 0.863 98.11515 0.368 103.05381 0.45 105.033241 0.301 105.069626 0.402 117.069534 0.439 128.061752 0.381 129.069916 0.395 131.085632 0.617 143.085342 0.438 155.085251 0.509 167.085785 0.698 181.100388 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010134294 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134294 SCANS=4570 70.064949 0.346 79.053978 0.343 98.096207 100.0 98.102921 1.041 98.10788 1.258 98.110809 0.919 98.115692 0.423 131.085403 0.459 143.085587 0.276 167.085663 0.533 173.527435 0.279 209.132904 0.485 294.222504 2.175 312.233307 4.606 END IONS BEGIN IONS TITLE=CCMSLIB00010134295 PEPMASS=312.232 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=MCE-DRUG NAME=biperiden [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134295 SCANS=4571 98.095947 100.0 98.103142 2.027 98.107361 1.94 98.110748 0.906 173.523438 0.495 294.22171 5.744 312.232239 41.692001 END IONS BEGIN IONS TITLE=CCMSLIB00010134296 PEPMASS=280.069 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=MCE-DRUG NAME=Cidofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1 INCHI=InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 INCHIAUX=VWFCHDSQECPREK-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134296 SCANS=4572 40.01825 3.22 42.033871 3.95 46.96817 1.459 52.018196 11.674 54.033859 1.469 55.017868 1.261 57.033436 6.345 64.978561 6.127 67.029015 8.298 68.013031 6.227 69.044624 10.475 71.023956 0.933 80.049408 1.534 81.044601 12.406 94.039909 5.651 94.989182 1.815 95.023911 36.863998 107.060211 2.909 112.050423 100.0 112.052811 0.992 112.999557 5.383 121.004799 1.234 124.050575 5.48 125.058296 1.164 136.050522 3.715 149.023285 2.286 149.707001 1.497 149.71344 2.231 149.715988 4.796 149.723053 2.189 149.728897 0.968 150.026764 2.324 150.066177 10.959 151.015457 4.841 151.07399 2.088 158.011414 3.199 168.042114 2.995 168.076767 52.053001 173.518509 1.888 173.521011 0.893 173.524078 2.086 173.52597 0.981 214.037796 19.495001 244.048401 12.669 262.058838 58.474998 262.08844 1.521 280.069916 22.926001 END IONS BEGIN IONS TITLE=CCMSLIB00010134297 PEPMASS=280.069 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=MCE-DRUG NAME=Cidofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1 INCHI=InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 INCHIAUX=VWFCHDSQECPREK-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134297 SCANS=4573 57.033306 14.31 64.978477 13.819 69.044472 11.714 81.044464 22.084999 95.023788 13.714 107.059929 5.311 112.050278 100.0 112.999397 12.14 124.050873 4.29 149.023285 5.156 150.026764 5.242 150.066025 8.801 151.015518 6.472 168.042358 4.087 168.076691 46.109001 173.518509 4.258 214.037827 12.829 244.048508 20.136999 262.05899 62.263 262.08844 3.43 280.069916 51.709 END IONS BEGIN IONS TITLE=CCMSLIB00010134298 PEPMASS=280.069 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=MCE-DRUG NAME=Cidofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1 INCHI=InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 INCHIAUX=VWFCHDSQECPREK-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134298 SCANS=4574 57.033306 14.31 64.978477 13.819 69.044472 11.714 81.044464 22.084999 95.023788 13.714 107.059929 5.311 112.050262 100.0 112.999397 12.14 124.050873 4.29 150.065765 8.801 214.038071 12.829 END IONS BEGIN IONS TITLE=CCMSLIB00010134299 PEPMASS=280.069 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=MCE-DRUG NAME=Cidofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1 INCHI=InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 INCHIAUX=VWFCHDSQECPREK-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134299 SCANS=4575 112.050331 100.0 149.023621 4.273 150.026764 6.449 150.066467 6.298 151.015518 7.963 168.042358 5.028 168.076767 56.730999 173.518509 5.238 214.037476 10.728 244.048615 24.775999 262.059143 54.818001 262.08844 4.221 280.070709 9.856 END IONS BEGIN IONS TITLE=CCMSLIB00010134300 PEPMASS=280.069 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=MCE-DRUG NAME=Cidofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1 INCHI=InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 INCHIAUX=VWFCHDSQECPREK-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134300 SCANS=4576 112.050179 48.160999 149.023056 8.28 168.076569 52.021999 244.048203 10.577 262.058868 100.0 280.069794 83.051003 END IONS BEGIN IONS TITLE=CCMSLIB00010134301 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134301 SCANS=4577 41.038616 1.221 42.033863 1.075 43.017868 4.9 43.028999 0.912 43.041695 1.185 43.054253 0.424 44.0495 2.078 53.038589 0.695 55.017845 0.882 55.054207 26.749001 56.049469 3.079 57.033474 0.315 58.065094 16.559 59.060379 0.593 60.0443 12.12 60.055428 8.072 65.038528 0.299 67.054131 3.72 67.542648 0.214 69.06971 1.592 70.065056 1.288 71.072868 0.846 71.08548 0.34 72.044266 1.64 72.080696 1.078 77.038536 0.708 79.054077 5.249 81.033371 1.036 81.069725 3.237 83.049141 0.437 83.085396 8.302 84.044228 1.755 86.034683 0.646 91.054062 2.471 93.069679 3.137 94.064972 1.525 95.048981 2.492 95.085342 1.968 96.080482 0.587 97.064499 0.657 98.096245 0.738 100.111938 100.0 100.115295 1.007 100.118767 0.953 102.066025 0.651 105.033234 0.615 105.06974 3.616 107.085396 2.711 108.080696 0.232 109.064743 0.847 109.100929 0.835 111.043846 0.811 119.085373 2.877 120.080658 0.235 121.064651 0.316 121.100929 0.993 122.059891 0.449 123.043922 4.136 123.080376 0.541 123.116554 0.452 133.064636 0.446 133.101135 0.307 136.111984 0.514 137.059631 0.366 137.096054 0.315 137.132385 0.5 140.070465 2.743 141.069717 0.257 142.122498 27.695999 142.125305 0.247 147.116714 5.534 149.059509 0.466 149.132385 1.717 149.713409 0.454 149.716095 1.291 151.075241 0.706 164.082962 0.254 164.143356 2.145 165.127426 1.215 165.151154 0.315 166.158966 0.563 173.51918 0.474 173.52211 0.486 173.524963 0.663 173.528793 0.498 173.532532 0.479 175.111832 1.082 182.154007 0.279 184.169617 0.689 192.138351 1.134 193.122269 5.584 206.154053 0.346 210.148926 9.837 211.133057 1.425 228.15979 0.807 252.160049 2.057 269.186157 1.995 270.141693 0.463 270.152863 0.524 270.156006 0.338 270.170197 83.652 270.180695 5.665 270.187653 0.329 287.19986 0.706 311.206268 0.489 312.192596 1.258 329.218292 40.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010134302 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134302 SCANS=4578 41.038521 0.797 43.017727 1.697 43.028946 1.402 44.049309 1.349 55.054054 17.084 58.06493 8.971 60.044178 16.836 60.055367 12.408 67.054039 3.241 69.069595 2.447 72.044113 1.804 79.053925 6.665 81.033257 1.146 81.06958 3.951 83.085228 10.498 84.044159 1.42 86.034622 0.992 91.053848 2.721 93.069565 4.822 94.064842 1.922 95.048828 2.962 95.085182 2.902 96.080345 0.902 97.064377 1.009 98.096008 0.917 100.111778 100.0 100.118767 1.465 102.066025 1.0 105.033096 0.945 105.069633 5.558 107.085312 4.167 109.064697 1.301 109.100746 1.284 111.04364 0.95 119.085281 4.423 121.100708 1.284 122.059914 0.69 123.043854 4.014 123.116394 0.695 133.064575 0.686 140.070404 4.216 142.122421 41.001999 147.116684 7.997 149.132339 2.64 151.075195 0.978 164.143356 3.298 165.127502 1.708 173.51918 0.729 173.528793 0.766 173.532532 0.737 175.111862 1.664 192.138641 0.868 193.122238 5.729 210.149033 7.344 211.133194 2.19 228.160004 1.24 252.160324 3.161 269.186371 1.297 270.141693 0.711 270.170502 73.908997 287.19986 1.085 311.206268 0.751 312.192596 1.933 329.218292 62.382 END IONS BEGIN IONS TITLE=CCMSLIB00010134303 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134303 SCANS=4579 41.038521 0.797 43.017727 1.697 43.028946 1.402 44.049309 1.349 55.054054 17.084 58.06493 8.971 60.044167 16.836 60.055397 12.408 67.054039 3.241 69.069595 2.447 72.044136 1.804 79.053925 6.665 81.033257 1.146 81.06958 3.951 83.085228 10.498 84.044159 1.42 86.034622 0.992 91.053848 2.721 93.069565 4.822 94.064842 1.922 95.048828 2.962 95.085182 2.902 96.080345 0.902 97.064377 1.009 98.096008 0.917 100.111778 100.0 100.118767 1.465 105.033096 0.945 105.069633 5.558 107.085281 4.167 109.064697 1.301 109.100746 1.284 111.04364 0.95 119.085281 4.423 121.100708 1.284 122.059914 0.69 123.043793 4.014 123.116394 0.695 133.064575 0.686 140.070404 4.216 142.122513 7.151 147.11673 7.997 149.132385 0.863 151.075195 0.978 164.143356 3.298 165.127777 1.383 173.528793 0.766 173.532532 0.737 175.112534 0.731 192.138382 0.868 193.122528 2.273 210.149078 4.428 END IONS BEGIN IONS TITLE=CCMSLIB00010134304 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134304 SCANS=4580 60.04422 5.616 60.055397 8.691 72.04406 1.177 83.085228 1.496 100.111786 28.903 102.066025 1.354 107.085472 1.057 123.04422 0.934 142.122452 55.476002 147.116577 4.749 149.132339 3.572 165.127289 2.311 175.111572 2.251 192.138931 0.995 193.12236 7.752 210.149109 9.937 211.133194 2.963 228.160004 1.678 252.160767 4.278 269.186371 1.755 270.141693 0.962 270.170746 100.0 287.19986 1.467 311.206757 1.011 312.192932 2.616 329.218781 21.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010134305 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134305 SCANS=4581 60.05508 3.055 100.111412 3.113 142.12204 10.398 173.51918 1.168 193.120941 1.739 210.148346 1.756 252.159225 2.053 270.170074 73.107002 311.20578 1.204 312.19223 2.929 329.21817 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134306 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134306 SCANS=4582 41.038521 0.797 43.017727 1.697 43.028946 1.402 44.049309 1.349 55.054043 17.084 58.064926 8.971 60.044159 16.836 60.055386 12.408 67.054008 3.241 69.069595 2.447 72.044136 1.804 79.053909 6.665 81.033257 1.146 81.06958 3.951 83.085236 10.498 84.044159 1.42 86.034622 0.992 91.053848 2.721 93.069542 4.822 94.064842 1.922 95.048767 2.962 95.085182 2.902 96.080345 0.902 97.064377 1.009 98.096008 0.917 100.111763 100.0 100.118767 1.465 105.033096 0.945 105.069611 5.558 107.085258 4.167 109.064697 1.301 109.100746 1.284 111.04364 0.95 119.085297 4.423 121.100708 1.284 122.059914 0.69 123.0438 4.014 123.116394 0.695 133.064575 0.686 140.070328 4.216 142.122467 7.151 147.116714 7.997 149.132385 0.863 151.075195 0.978 164.143341 3.298 165.127777 1.383 173.532532 0.737 175.112534 0.731 192.138382 0.868 193.122528 2.273 210.149048 4.428 END IONS BEGIN IONS TITLE=CCMSLIB00010134307 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134307 SCANS=4583 60.044212 5.616 60.055416 8.691 72.04406 1.177 83.085228 1.496 100.111832 28.903 102.066025 1.354 107.085472 1.057 123.04422 0.934 142.122528 55.476002 147.116684 4.749 149.132263 3.572 165.127289 2.311 175.111572 2.251 192.138931 0.995 193.122467 7.752 210.149094 9.937 211.133194 2.963 228.160004 1.678 252.160767 4.278 269.186371 1.755 270.141693 0.962 270.170898 100.0 287.19986 1.467 311.206757 1.011 312.192932 2.616 329.219025 21.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010134308 PEPMASS=329.218 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=MCE-DRUG NAME=Peramivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N INCHI=InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 INCHIAUX=XRQDFNLINLXZLB-CKIKVBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134308 SCANS=4584 60.05508 3.055 100.111412 3.113 142.121964 10.398 193.120941 1.739 210.148346 1.756 252.159225 2.053 270.170044 73.107002 311.20578 1.204 312.19223 2.929 329.21814 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134309 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134309 SCANS=4585 41.038551 0.774 42.033768 2.489 44.049404 18.681999 55.054127 0.803 56.049309 1.381 58.064968 6.315 67.054024 0.697 70.064957 2.801 82.064896 0.648 84.080597 5.091 98.059639 0.654 107.029091 0.751 110.05941 0.649 110.071274 0.736 115.054268 0.403 122.039886 0.902 124.021248 0.559 127.035294 0.385 128.049774 0.357 129.044647 0.526 134.039993 1.444 135.047913 0.455 139.02272 0.857 140.030548 0.551 142.065216 0.41 147.047821 1.948 148.055588 1.608 149.050888 1.349 149.701614 0.56 149.707962 0.793 149.713242 0.659 149.715729 2.356 149.717743 1.216 149.724167 0.8 150.034851 0.467 152.030563 0.729 152.050522 0.556 153.038391 2.711 154.046448 0.368 154.052826 0.372 155.041458 0.546 155.060257 1.787 158.040039 0.486 161.050873 0.781 161.063507 0.374 162.034882 2.498 162.071152 0.489 163.04277 0.637 166.033676 4.168 166.046326 2.066 166.06633 0.349 167.04158 2.173 167.060486 0.381 168.067947 0.4 169.033401 2.523 169.076035 2.655 170.060135 0.463 172.055634 0.829 173.051056 1.229 173.521149 0.417 173.523956 1.073 173.526215 0.777 173.528992 0.823 174.058853 13.576 175.042984 0.499 175.06665 1.42 176.050644 4.736 179.04213 0.561 180.025772 0.42 180.045486 0.71 180.04953 0.61 180.061813 0.607 181.033401 8.013 182.041229 2.974 183.055283 0.473 185.050949 0.418 186.036148 0.88 187.066635 2.263 188.050369 0.401 188.074417 0.758 189.045776 1.321 189.082092 0.454 190.066177 1.944 191.061462 0.399 193.033569 0.616 193.057205 2.543 194.041367 1.496 194.064972 7.168 194.077621 0.767 195.038025 0.488 195.049011 53.613998 195.072708 2.934 196.044235 8.632 197.052032 6.565 197.070816 1.948 198.066299 0.399 199.066574 0.766 200.05069 0.631 201.058472 0.84 202.053711 19.607 203.061584 7.205 204.056732 0.843 205.057266 0.489 207.036652 0.887 207.073181 0.568 208.056885 2.927 208.080734 3.745 209.052246 2.485 209.064682 1.216 215.0616 4.231 216.056808 1.374 216.069458 1.823 217.064651 1.381 217.077286 12.763 218.072556 0.973 219.093002 0.591 221.052124 0.913 222.06012 7.965 223.067978 18.096001 223.080536 1.287 224.07579 2.315 224.08194 1.038 225.083572 8.311 225.102295 0.57 226.097504 0.77 229.077286 0.907 230.072571 1.631 230.085541 1.709 231.080261 0.574 231.092606 1.068 234.097336 0.583 235.067856 2.762 236.075714 5.559 237.061707 0.678 237.065186 0.34 237.077866 0.462 237.083481 100.0 238.097549 0.473 239.117889 0.402 240.113159 0.559 244.088333 1.983 245.095673 0.646 245.108185 1.306 246.103714 1.065 247.111526 0.97 250.091324 0.881 251.099106 32.532001 252.113281 0.696 253.12085 0.401 258.103729 1.197 259.111359 1.265 260.119232 1.119 262.091492 0.762 263.098999 0.443 265.114868 70.899002 265.147461 0.801 268.144592 1.161 273.127411 0.455 273.926666 0.811 281.07428 1.619 288.150909 17.556 291.094147 0.386 291.118195 0.429 291.130737 4.736 306.141693 1.551 308.122772 0.829 308.157227 44.432999 309.104828 1.868 352.094452 0.725 352.147491 37.111 END IONS BEGIN IONS TITLE=CCMSLIB00010134310 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134310 SCANS=4586 41.038551 1.091 42.033726 3.511 44.04937 26.351 55.054127 1.132 56.049248 1.948 58.064922 8.907 67.054024 0.983 70.064896 3.95 82.064896 0.914 84.080551 7.181 98.059639 0.922 110.05941 0.916 110.071274 1.038 124.021248 0.789 148.055481 0.792 155.060059 0.858 162.034592 1.036 166.033325 0.88 173.524002 1.506 173.526886 1.095 173.528992 1.161 174.058548 1.349 175.066605 1.437 176.049988 1.065 179.04213 0.791 181.033356 1.867 182.041397 2.064 189.045441 0.919 190.065781 1.303 194.04187 1.44 194.064972 10.111 195.049057 6.566 195.07251 4.138 196.044144 3.394 197.05191 4.843 197.070145 0.771 202.053665 5.021 203.061584 10.162 208.056885 4.129 208.080872 4.362 209.05246 3.456 215.061752 2.022 216.069458 2.512 217.077377 9.226 221.051956 1.19 222.060257 11.234 223.068298 17.231001 224.076126 2.946 225.083755 5.439 230.086624 1.201 231.092255 1.506 234.097336 0.823 235.067963 3.896 236.075821 7.841 237.061707 0.956 237.083694 66.043999 244.08873 0.749 245.10762 1.583 250.091446 0.918 251.099182 22.132999 265.115051 100.0 265.147461 1.13 273.926666 1.144 281.07428 2.283 288.151276 14.693 291.130798 4.826 306.141876 2.187 308.122772 1.169 308.157593 62.669998 309.104919 2.635 352.094452 1.022 352.147491 52.342999 END IONS BEGIN IONS TITLE=CCMSLIB00010134311 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134311 SCANS=4587 41.038551 1.652 42.033726 5.316 44.049343 39.898998 55.054127 1.714 56.049248 2.949 58.064884 13.487 67.054024 1.489 70.064812 5.981 82.064896 1.383 84.080467 7.715 98.059639 1.396 110.05941 1.387 124.021248 1.195 148.055481 1.199 155.060059 1.3 162.034592 1.568 166.033325 1.333 173.524002 2.28 174.058548 2.042 175.066605 2.176 176.049988 1.613 179.04213 1.198 181.033356 2.827 182.041397 3.125 189.045441 1.391 190.065781 1.973 194.04187 2.18 194.064972 15.309 195.049057 9.942 195.07251 6.265 196.044235 5.138 197.05191 7.332 197.070145 1.168 202.053665 7.603 203.061584 15.387 208.056885 6.252 208.080872 6.604 209.05246 5.233 215.061752 3.062 216.069458 3.804 217.077377 13.97 221.051956 1.802 222.060257 17.009001 223.068253 26.09 224.076126 4.46 225.084061 3.978 230.086624 1.818 231.092255 2.28 234.097336 1.246 235.068024 5.899 236.075821 11.872 237.061707 1.447 237.08371 100.0 244.08873 1.135 245.10762 2.397 250.091446 1.389 251.099289 11.701 265.115173 39.311001 265.147614 1.13 281.07428 3.457 309.104645 2.015 END IONS BEGIN IONS TITLE=CCMSLIB00010134312 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134312 SCANS=4588 44.04945 8.261 58.065014 3.93 70.065041 2.01 84.080597 7.181 110.071045 1.02 173.528992 1.161 223.068817 1.59 225.083588 5.439 235.067703 1.103 237.083282 3.515 251.099121 22.132999 265.114899 100.0 288.151184 14.693 291.130646 4.826 306.141876 2.187 308.157135 50.713001 309.105042 2.635 352.146576 11.398 END IONS BEGIN IONS TITLE=CCMSLIB00010134313 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134313 SCANS=4589 44.049404 2.375 84.080627 2.152 110.071503 1.656 173.526886 1.748 196.043762 1.232 225.083832 2.609 251.099289 6.223 265.115387 42.707001 265.147339 1.803 273.926666 1.825 288.15155 7.024 291.131226 2.556 308.122772 1.866 308.157959 100.0 352.094452 1.631 352.147675 83.522003 END IONS BEGIN IONS TITLE=CCMSLIB00010134314 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134314 SCANS=4590 41.038551 1.652 42.033733 5.316 44.049366 39.898998 55.054127 1.714 56.049244 2.777 58.064907 13.487 67.054024 1.489 70.064835 5.981 82.064896 1.383 84.080521 7.715 98.059639 1.396 110.05941 1.387 124.021248 1.195 148.055481 1.199 155.060059 1.3 162.034592 1.568 166.033325 1.333 173.524002 2.28 174.058548 2.042 175.066605 2.176 176.049988 1.613 179.04213 1.198 181.033234 2.827 182.041321 3.125 189.045441 1.391 190.065994 1.973 194.04187 2.18 194.065033 15.309 195.049088 9.942 195.072617 6.265 196.04451 5.138 197.052078 7.332 197.070145 1.168 202.053848 7.603 203.0616 15.387 208.056808 6.252 208.080841 6.604 209.05278 5.233 215.061539 3.062 216.06955 3.804 217.077469 13.97 221.051956 1.802 222.060318 17.009001 223.068314 26.09 224.076126 4.46 225.084106 3.978 230.086624 1.818 231.092255 2.28 234.097336 1.246 235.067947 5.899 236.075943 11.872 237.061707 1.447 237.083786 100.0 244.08873 1.135 245.10762 2.397 250.091446 1.389 251.099518 11.701 265.115265 39.311001 265.147614 1.13 281.07428 3.457 309.104645 2.015 END IONS BEGIN IONS TITLE=CCMSLIB00010134315 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134315 SCANS=4591 44.049446 8.261 58.064964 3.93 70.064987 2.01 84.080597 7.181 173.528992 1.161 223.068817 1.59 225.083588 5.439 235.067703 1.103 237.083618 3.515 251.099182 22.132999 265.114929 100.0 288.151215 14.693 291.130524 4.826 306.141663 2.187 308.157135 50.713001 309.105042 2.635 352.146545 11.398 END IONS BEGIN IONS TITLE=CCMSLIB00010134316 PEPMASS=352.147 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=MCE-DRUG NAME=lomefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134316 SCANS=4592 44.049404 2.375 84.080627 2.152 110.071915 1.514 173.526886 1.748 196.043762 1.232 225.083832 2.609 251.099533 6.223 265.115326 42.707001 265.147339 1.803 273.92627 1.709 288.151611 7.024 291.131226 2.556 308.122772 1.866 308.157928 100.0 352.094452 1.631 352.147644 83.522003 END IONS BEGIN IONS TITLE=CCMSLIB00010134317 PEPMASS=505.153 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=MCE-DRUG NAME=Clindamycin phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 INCHIAUX=UFUVLHLTWXBHGZ-MGZQPHGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134317 SCANS=4593 69.069664 1.325 70.064873 1.996 82.064774 1.505 126.127449 100.0 126.136909 1.542 149.719925 1.057 173.51535 1.041 173.521179 1.668 173.533386 1.097 505.153992 2.697 END IONS BEGIN IONS TITLE=CCMSLIB00010134318 PEPMASS=505.153 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=MCE-DRUG NAME=Clindamycin phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 INCHIAUX=UFUVLHLTWXBHGZ-MGZQPHGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134318 SCANS=4594 69.069664 1.325 70.064873 1.996 82.064774 1.505 126.127411 100.0 126.136909 1.542 149.719925 1.057 END IONS BEGIN IONS TITLE=CCMSLIB00010134319 PEPMASS=505.153 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=MCE-DRUG NAME=Clindamycin phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 INCHIAUX=UFUVLHLTWXBHGZ-MGZQPHGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134319 SCANS=4595 126.127579 100.0 173.51535 3.575 173.521179 5.729 173.533386 3.768 505.153992 9.26 END IONS BEGIN IONS TITLE=CCMSLIB00010134320 PEPMASS=505.153 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=MCE-DRUG NAME=Clindamycin phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 INCHIAUX=UFUVLHLTWXBHGZ-MGZQPHGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134320 SCANS=4596 126.127563 100.0 173.51535 3.658 173.533386 3.856 505.154236 9.474 END IONS BEGIN IONS TITLE=CCMSLIB00010134321 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134321 SCANS=4597 40.255287 0.115 42.751881 0.223 43.029175 11.442 46.96838 0.213 47.253555 0.233 48.984043 0.207 53.013493 0.121 54.021313 0.827 55.029144 2.686 56.036964 1.769 60.055641 68.806999 60.058739 0.827 60.061722 0.621 60.064781 0.23 61.039646 0.738 61.979244 10.867 62.018581 0.25 62.963291 0.171 63.994892 24.103001 66.021286 6.777 70.039993 3.288 73.97924 8.117 79.005791 0.239 80.024353 0.6 81.032173 0.421 82.040009 0.147 86.034882 3.785 88.990135 13.691 91.005814 0.79 97.050919 0.319 98.034927 0.763 98.058731 0.423 100.990173 11.408 106.016708 0.601 107.035233 0.436 108.043106 10.056 115.981674 0.387 115.994827 0.122 115.997169 0.468 116.001076 73.318001 116.00592 0.52 116.016022 0.469 116.020081 0.484 125.045868 1.496 126.053658 0.491 133.027771 0.111 143.01207 4.741 145.027771 0.424 149.715607 0.432 149.717896 0.128 161.015381 0.279 161.019714 0.459 161.022629 39.98 161.030518 0.283 170.023102 0.297 170.993469 0.16 170.995743 0.168 170.998413 0.74 171.004013 0.189 171.007019 100.0 171.015762 0.65 171.018021 0.315 173.523972 0.237 188.033737 1.908 188.977509 0.56 188.985504 0.35 189.007675 0.416 189.017624 71.372002 189.027832 0.323 189.030441 0.169 189.049744 0.395 189.057571 0.557 191.021881 0.126 196.002319 0.224 213.029129 2.324 230.055664 41.450001 END IONS BEGIN IONS TITLE=CCMSLIB00010134322 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134322 SCANS=4598 43.029152 12.379 47.25309 0.326 55.02906 1.282 60.055641 96.405998 60.058739 1.159 60.061722 0.87 60.064781 0.322 61.039646 1.034 61.979183 3.019 62.018581 0.35 63.994831 10.807 73.979126 0.499 80.024292 0.448 86.034882 5.304 88.990044 6.854 91.00573 0.745 100.990089 5.014 107.034996 0.471 108.043045 10.368 115.981674 0.543 116.00103 83.134003 116.016022 0.658 116.020081 0.678 125.045738 0.529 143.012009 4.443 145.027771 0.594 161.022629 29.747 170.02327 0.382 171.007095 30.124001 188.033737 2.674 188.977509 0.785 188.985504 0.49 189.017654 100.0 189.049744 0.554 189.057571 0.781 196.002319 0.314 213.029129 3.257 230.055664 58.077 END IONS BEGIN IONS TITLE=CCMSLIB00010134323 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134323 SCANS=4599 43.029137 14.891 55.02906 1.542 60.055607 84.014 60.058884 1.313 60.061123 1.046 60.062634 0.773 60.064781 0.388 61.979183 3.632 62.018578 0.393 63.994831 12.999 73.979126 0.601 80.024292 0.539 86.034828 0.748 88.990044 8.244 91.00573 0.896 100.990089 6.031 107.034996 0.567 108.043045 12.471 115.981674 0.653 116.001022 100.0 116.016022 0.791 116.020081 0.815 125.045738 0.637 143.011993 5.344 161.022614 35.782001 171.007065 3.309 189.017685 11.408 END IONS BEGIN IONS TITLE=CCMSLIB00010134324 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134324 SCANS=4600 43.029217 2.209 47.25309 0.326 60.055679 96.405998 60.058552 1.159 60.062923 0.817 61.039722 0.668 62.018589 0.35 86.034927 3.676 116.001167 3.103 143.012085 0.495 161.022644 14.253 170.023636 0.317 171.007095 30.124001 188.033661 0.961 188.977509 0.785 188.985413 0.49 189.017654 100.0 189.049683 0.554 189.057587 0.781 196.002319 0.314 213.029343 0.959 230.05571 8.597 END IONS BEGIN IONS TITLE=CCMSLIB00010134325 PEPMASS=230.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMILORIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134325 SCANS=4601 43.029194 1.225 60.055626 85.474998 60.0588 1.269 60.061169 1.023 60.062767 0.836 61.0396 1.254 86.034851 6.436 116.001091 0.456 145.027771 0.721 161.022797 1.876 170.02298 0.463 171.007111 15.345 188.033768 3.245 188.977509 0.738 188.985626 0.492 189.017639 100.0 189.049835 0.527 189.057556 0.787 213.029068 3.952 230.055664 70.475998 END IONS BEGIN IONS TITLE=CCMSLIB00010134326 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134326 SCANS=4602 41.038689 1.639 42.033916 0.278 44.049423 0.126 50.015198 0.324 51.023003 9.971 52.018253 0.266 52.030823 1.003 52.781158 0.235 53.002304 0.047 54.010044 0.076 55.017914 0.058 62.015148 0.35 63.02298 3.297 65.036552 0.113 65.038612 26.597 65.041245 0.144 66.033897 0.058 66.046432 0.157 67.041664 0.069 70.064926 0.141 72.080589 2.037 72.085533 0.089 75.023079 0.05 78.029648 0.046 78.033859 20.823 78.03598 0.29 79.041679 4.033 89.038605 0.087 90.0466 0.055 91.040573 0.044 91.047585 0.124 91.050888 0.245 91.054237 93.757004 91.057022 1.454 91.060165 0.427 91.064293 0.48 91.067146 0.265 91.071404 0.124 92.049507 0.255 93.057343 2.485 95.036598 0.193 96.040802 0.084 96.044426 17.301001 96.047485 0.235 98.048622 0.045 108.044456 0.137 110.060135 0.065 118.052658 0.154 119.049728 0.045 119.052223 0.075 119.055542 0.422 119.060432 62.644001 119.062752 1.01 119.065437 0.422 119.069206 0.239 119.072006 0.042 119.075668 0.163 119.080101 0.119 120.063202 0.075 120.068253 20.355 120.070564 0.271 120.073372 0.188 120.076897 0.106 121.076279 0.118 149.709976 0.039 149.712387 0.073 149.71521 0.174 149.717575 0.146 173.523209 0.101 209.108414 0.042 210.115829 0.105 211.076248 0.356 211.085648 0.302 211.095016 0.042 211.101273 0.129 211.104568 0.138 211.107925 0.248 211.111496 0.672 211.113892 0.606 211.123322 100.0 211.132706 0.406 211.135284 0.61 211.138565 0.274 211.141968 0.122 211.145462 0.075 211.148804 0.078 211.160843 0.187 211.170975 0.379 211.184448 0.132 256.181641 3.336 256.212952 0.087 256.263672 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010134327 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134327 SCANS=4603 44.049423 0.249 52.779121 0.166 52.781963 0.191 65.038429 0.997 70.064926 0.279 72.080589 4.036 72.085533 0.177 91.046875 0.245 91.054062 57.540001 91.060463 0.846 91.064308 0.952 91.0672 0.525 91.071404 0.246 93.057175 1.072 96.044205 0.824 108.044472 0.172 119.060333 28.187 119.069221 0.473 119.075668 0.323 119.080101 0.235 120.068146 11.04 120.076897 0.21 121.076492 0.21 173.522415 0.183 210.116043 0.16 211.076248 0.705 211.085648 0.599 211.123398 100.0 211.160843 0.37 211.170975 0.75 211.184448 0.262 256.181641 6.607 256.212952 0.173 256.263672 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010134328 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134328 SCANS=4604 44.049423 0.433 65.038429 1.733 70.064926 0.484 72.080582 7.013 72.085533 0.308 91.046875 0.427 91.054047 100.0 91.060463 1.47 91.064308 1.654 91.0672 0.912 91.071404 0.428 93.057175 1.864 96.044205 1.432 108.044472 0.3 119.06031 48.987 119.069221 0.822 119.075668 0.561 119.080101 0.409 120.068146 19.187 120.076897 0.365 121.076492 0.365 173.522919 0.292 211.12355 4.932 END IONS BEGIN IONS TITLE=CCMSLIB00010134329 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134329 SCANS=4605 52.779179 0.18 52.78199 0.184 72.080711 1.169 91.055077 0.621 119.061287 0.427 211.076538 0.721 211.085724 0.65 211.123474 100.0 211.161224 0.388 211.171112 0.72 211.184372 0.257 256.181641 7.18 256.212952 0.188 256.263947 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010134330 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134330 SCANS=4606 52.77906 0.158 52.781944 0.191 72.080513 1.545 91.054337 1.057 119.060524 1.021 120.0681 0.652 173.521957 0.183 210.116043 0.16 211.075989 0.705 211.085571 0.536 211.123322 100.0 211.160461 0.37 211.170853 0.75 211.184509 0.262 256.181549 1.682 256.263245 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010134331 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134331 SCANS=4607 44.04948 0.393 65.03849 1.733 70.064972 0.484 72.080635 7.013 72.085533 0.308 91.046875 0.427 91.054108 100.0 91.060005 1.406 91.064384 1.275 91.06723 0.912 91.071388 0.382 93.057236 1.864 96.044296 1.432 119.060402 48.987 119.080101 0.409 120.06823 19.187 120.076408 0.283 121.076492 0.365 173.522919 0.292 211.123672 4.333 END IONS BEGIN IONS TITLE=CCMSLIB00010134332 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134332 SCANS=4608 52.78199 0.184 72.080612 1.169 91.055054 0.621 119.06115 0.427 211.076462 0.721 211.085724 0.65 211.123489 100.0 211.161362 0.388 211.171112 0.72 211.184372 0.257 256.181763 7.18 END IONS BEGIN IONS TITLE=CCMSLIB00010134333 PEPMASS=256.181 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=MCE-DRUG NAME=tripelennamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 INCHIAUX=UFLGIAIHIAPJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134333 SCANS=4609 52.77906 0.158 52.781967 0.191 72.080551 1.545 91.054398 1.057 119.060501 1.021 120.06813 0.652 210.116043 0.16 211.075958 0.705 211.085571 0.536 211.123383 100.0 211.160629 0.37 211.171036 0.75 211.184326 0.262 256.181641 1.682 END IONS BEGIN IONS TITLE=CCMSLIB00010134334 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134334 SCANS=4610 41.026108 0.155 41.038662 0.338 42.033936 0.429 44.049564 0.159 51.023018 0.373 52.01825 0.577 53.026066 2.344 53.038624 0.437 54.033905 1.134 55.029102 0.503 55.054287 0.438 56.013161 0.235 56.049522 5.659 57.044773 2.271 61.010715 0.424 62.0187 0.241 64.018219 10.095 66.033852 0.466 67.029076 1.516 67.05423 0.357 68.013115 0.239 68.049484 2.872 69.057304 1.931 69.069878 2.852 70.065132 0.883 76.927956 0.495 77.026024 0.183 78.033852 0.859 78.923973 0.238 79.021248 0.959 79.02906 0.291 79.054245 2.418 80.036919 2.113 80.049515 0.503 81.044762 7.204 81.057297 0.3 81.069923 9.909 82.02877 1.103 82.052567 1.365 82.06517 2.783 83.07296 0.624 91.029121 0.598 91.054268 0.131 92.036949 0.286 93.044777 5.327 95.049164 0.47 95.060333 0.502 96.044411 1.93 96.080811 1.326 97.039772 0.782 98.096474 26.438 98.102745 0.342 98.111023 0.223 104.036957 0.26 105.044777 7.125 106.039986 0.144 106.065048 0.297 107.047867 23.452999 107.05117 0.308 107.060509 0.387 108.055672 1.729 117.032211 1.869 118.040062 7.06 119.060471 0.126 120.05571 0.294 120.0811 0.301 122.071419 4.235 122.096779 0.458 123.055817 0.281 123.091782 0.89 124.065453 0.237 124.075844 5.814 131.047867 0.642 132.05574 6.598 134.058807 8.284 136.050598 0.67 137.107498 0.303 146.071381 0.138 147.066666 0.859 148.075714 1.043 149.054352 0.56 149.06073 0.487 149.069305 0.114 149.073212 0.245 149.075211 0.547 149.082382 100.0 149.089279 0.785 149.091385 0.214 149.11055 0.604 149.713287 0.173 149.715195 0.4 149.71843 0.15 150.066391 2.846 157.063599 0.257 158.058868 1.581 159.066833 1.451 161.082428 0.689 165.10257 7.617 165.118805 0.232 172.087296 0.451 172.953262 0.233 173.073624 0.168 173.082504 20.427 173.524582 0.304 174.090439 1.675 174.948486 0.236 187.098083 0.643 201.113937 1.594 215.128922 0.302 229.145706 1.205 234.952072 0.238 246.171997 1.995 272.151794 1.061 313.091858 0.367 313.177643 57.807999 313.246521 0.311 313.262726 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010134335 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134335 SCANS=4611 41.038654 0.383 42.033951 0.418 53.03862 0.496 55.029076 0.571 55.054268 0.498 56.049515 5.793 57.044743 1.717 61.010715 0.481 62.0187 0.274 67.028954 0.478 67.054222 0.405 68.049431 0.371 69.057243 0.391 69.069878 3.239 70.065147 0.926 76.927963 0.562 78.923973 0.271 79.021248 1.089 79.054237 2.746 81.04464 1.09 81.069923 11.254 82.052444 0.465 82.065178 3.161 93.044746 3.507 95.049156 0.534 95.060226 0.57 96.044418 2.192 96.080826 1.507 97.039772 0.888 98.096504 30.027 98.102745 0.388 98.111023 0.254 105.044594 0.891 106.064964 0.309 107.048065 1.247 107.060562 0.293 108.055611 0.931 118.040115 0.873 120.055748 0.334 120.0812 0.342 122.07148 2.808 122.096779 0.52 123.055817 0.319 123.091888 1.01 124.065453 0.269 124.07589 6.603 132.055786 2.649 134.058807 3.981 136.050491 0.714 137.107498 0.344 147.066666 0.976 148.075623 1.184 149.054352 0.636 149.06073 0.553 149.082458 100.0 149.11055 0.687 150.066467 0.912 159.066849 1.648 161.082428 0.782 165.102646 8.651 165.118805 0.264 172.087448 0.512 172.953568 0.264 173.082611 22.573999 173.524307 0.345 174.090439 1.902 174.948486 0.268 187.098083 0.731 201.113937 1.81 215.128922 0.343 229.145706 1.368 234.952072 0.27 246.171997 2.265 272.151794 1.206 313.091858 0.417 313.177643 65.654999 313.246521 0.354 313.262726 0.551 END IONS BEGIN IONS TITLE=CCMSLIB00010134336 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134336 SCANS=4612 41.038654 0.458 42.033878 0.499 53.03862 0.593 55.029076 0.683 55.054207 0.595 56.049469 6.927 57.044716 2.053 61.01059 0.575 67.028954 0.571 67.054222 0.484 68.049431 0.444 69.057243 0.468 69.069794 3.873 70.065063 1.108 76.927956 0.672 78.923973 0.324 79.021072 0.59 79.054176 3.284 81.04464 1.304 81.069817 12.476 82.052444 0.556 82.065086 3.78 93.044708 4.193 95.049156 0.638 95.060226 0.682 96.04435 2.622 96.080772 1.801 97.03965 0.825 98.096397 35.672001 98.102745 0.464 98.111023 0.303 105.044594 1.066 106.064964 0.37 107.047981 1.491 107.060562 0.35 108.055611 1.113 118.040115 1.044 120.055748 0.399 120.081299 0.332 122.071419 3.357 123.091705 0.861 124.075798 4.516 132.05574 3.168 134.058762 4.761 136.050568 0.854 147.066666 1.167 148.075424 0.755 149.082367 100.0 149.110504 0.821 150.066467 1.091 159.066742 1.971 161.082062 0.481 165.102737 1.041 172.087448 0.613 173.082504 26.993999 173.524307 0.413 174.090363 1.8 187.098068 0.874 201.113785 2.165 215.129044 0.41 229.145676 0.435 246.172134 0.441 272.15152 1.092 313.178345 1.041 END IONS BEGIN IONS TITLE=CCMSLIB00010134337 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134337 SCANS=4613 79.021263 1.659 81.069977 1.487 82.06514 0.458 98.096458 2.894 124.075722 0.875 148.075638 0.429 149.082367 25.032 165.102509 13.177 165.11879 0.399 174.948502 0.401 234.952072 0.412 246.17157 1.6 313.091858 0.635 313.177521 100.0 313.246521 0.539 313.262726 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010134338 PEPMASS=313.177 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=MCE-DRUG NAME=Tofacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1cc[nH]2 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 INCHIAUX=UJLAWZDWDVHWOW-YPMHNXCESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134338 SCANS=4614 42.034054 0.283 55.054375 0.27 56.049652 1.943 57.044865 0.373 61.010868 0.387 62.0187 0.274 69.070038 1.743 70.065376 0.35 76.927979 0.319 79.021347 0.788 79.05439 1.134 81.070023 11.254 82.065277 3.129 93.044968 0.621 96.044548 1.087 96.080902 0.974 97.039864 0.888 98.096611 30.027 107.048447 0.273 120.081123 0.342 122.071747 0.647 122.096779 0.52 123.055817 0.319 123.092018 1.01 124.065453 0.269 124.075958 6.603 132.056 0.622 134.059006 0.818 136.050339 0.357 137.107498 0.344 148.075714 1.184 149.054352 0.636 149.06073 0.553 149.08255 100.0 149.110596 0.627 159.067184 0.573 161.082611 0.782 165.102783 7.878 165.11882 0.264 172.953568 0.264 173.082794 13.032 174.0905 1.902 174.948471 0.268 187.098099 0.457 201.114197 1.014 215.128799 0.317 229.145706 1.368 246.17218 2.265 272.152008 1.206 313.178253 10.722 END IONS BEGIN IONS TITLE=CCMSLIB00010134339 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=MCE-DRUG NAME=hydroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134339 SCANS=4615 41.038666 8.926 43.017849 16.41 53.038658 6.797 55.017902 4.751 59.930275 38.237999 61.010586 12.481 61.92786 15.399 62.018444 11.024 62.989952 7.186 69.069878 6.054 77.038628 5.14 79.020897 13.418 79.054214 15.08 81.069878 15.801 94.899117 4.799 95.04921 6.329 95.898613 21.252001 96.896286 34.382 97.064751 100.0 109.064758 65.643997 115.054222 6.657 121.912941 7.343 139.923584 27.787001 140.931366 6.819 141.921127 9.975 149.70784 7.977 149.715439 14.896 149.718094 5.053 149.723373 8.589 149.731964 4.41 154.947098 14.77 159.886887 16.233999 172.915054 14.251 173.519119 9.548 173.521835 13.658 173.525345 12.759 173.912445 6.172 174.910492 87.227997 177.897873 9.781 190.924622 9.609 191.923203 11.342 192.921158 36.919998 252.925583 15.73 331.227692 29.145 END IONS BEGIN IONS TITLE=CCMSLIB00010134340 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=MCE-DRUG NAME=hydroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134340 SCANS=4616 43.017769 24.906 61.010456 18.944 62.018394 16.731001 79.020897 20.365 81.06987 16.162001 97.064606 100.0 109.064667 79.777 149.715637 19.554001 154.947083 14.968 172.915054 21.629 173.519119 14.492 173.521484 20.73 173.526291 16.847 174.910568 51.664001 177.897949 14.846 190.924622 14.584 191.923203 17.214001 192.921265 56.035 252.925583 23.875 331.227692 44.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010134341 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=MCE-DRUG NAME=hydroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134341 SCANS=4617 43.017769 24.906 61.010456 18.944 62.018394 16.731001 79.02092 16.316999 81.06987 16.162001 97.064568 100.0 109.064575 79.777 154.947083 14.968 173.519119 14.492 174.910461 16.830999 177.897949 14.846 END IONS BEGIN IONS TITLE=CCMSLIB00010134342 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=MCE-DRUG NAME=hydroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134342 SCANS=4618 79.020882 28.318001 97.064644 100.0 109.064751 80.109001 172.915054 30.075001 173.526291 23.427 174.910538 71.838997 190.924622 20.278999 191.923203 23.936001 192.921219 65.765999 END IONS BEGIN IONS TITLE=CCMSLIB00010134343 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=MCE-DRUG NAME=hydroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134343 SCANS=4619 97.064629 76.786003 109.064781 45.231998 149.715637 34.896 173.521484 36.994999 174.910736 35.118 192.921295 100.0 252.925583 42.605999 331.227692 78.941002 END IONS BEGIN IONS TITLE=CCMSLIB00010134344 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134344 SCANS=4620 41.038452 0.823 42.03371 1.023 43.041504 0.698 53.002014 0.62 58.064999 100.0 58.06834 3.933 58.071762 1.098 65.038574 0.793 66.046455 0.228 67.029099 0.545 77.013466 0.306 78.046364 0.233 79.020958 0.426 79.054222 0.321 90.046349 0.217 91.05423 1.151 92.0495 0.324 93.032173 0.413 93.057304 1.062 94.039978 0.797 95.012787 0.28 95.049164 0.447 104.049469 0.448 105.03215 0.63 106.039925 0.487 107.036705 0.223 107.049164 0.54 111.04409 0.283 117.057175 0.353 118.041298 1.234 118.052536 0.457 119.060493 0.481 120.044441 0.379 121.051926 2.519 122.034927 1.216 125.059738 1.1 131.035339 0.343 132.043121 0.801 133.051208 0.776 134.036301 1.327 134.060165 0.231 136.039337 0.578 144.043137 0.466 144.055756 0.218 145.039581 0.236 146.036255 0.416 146.046448 0.699 146.060059 0.644 147.031601 0.289 147.044098 16.566999 147.047684 0.23 147.055267 0.954 148.039368 0.633 148.052063 0.225 149.047104 5.088 149.713486 0.599 149.715851 1.502 156.055603 0.41 158.046371 0.215 159.054031 2.739 160.061859 1.523 161.047119 0.552 161.07103 0.369 162.055023 3.468 172.039291 0.52 172.050766 0.219 173.03479 2.336 173.058319 0.239 173.515793 0.428 173.521912 0.445 173.525162 0.665 173.532013 0.456 174.042618 2.114 175.05043 0.643 176.057022 0.296 185.057205 0.55 187.050354 0.395 187.063049 0.343 188.058014 0.523 189.065948 1.477 191.069183 0.383 195.066772 0.213 201.053452 0.995 202.061371 0.67 215.06929 0.732 216.064575 0.622 216.077225 1.057 220.062439 0.215 232.062164 0.231 237.088821 0.831 249.077408 0.327 249.088638 0.582 265.07251 0.438 266.091187 0.65 267.099396 0.879 277.059601 1.506 277.084381 1.009 278.068237 0.233 292.08371 1.034 293.078156 0.46 294.086639 12.858 308.125732 0.699 309.109955 34.693001 321.110168 0.606 349.140778 2.104 366.167511 20.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010134345 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134345 SCANS=4621 41.038452 0.823 42.03371 1.023 43.041504 0.698 53.002014 0.62 58.064999 100.0 58.06834 3.933 58.071762 1.098 79.020958 0.426 121.051445 0.977 133.051392 0.553 147.043945 5.554 149.046951 4.518 159.05394 1.72 160.061752 1.522 162.054886 2.964 173.515793 0.428 173.525711 0.665 173.532013 0.456 174.042572 0.963 188.057739 0.445 189.06572 1.113 201.053314 0.622 216.077469 0.676 266.090912 0.65 277.059113 1.402 277.085419 0.685 292.084137 0.64 293.076965 0.46 294.086853 6.896 309.110168 26.85 321.110168 0.606 349.140747 2.101 366.167511 20.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010134346 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134346 SCANS=4622 41.038452 1.478 42.03371 1.839 43.041504 1.254 53.002014 1.114 58.064896 100.0 58.068386 4.023 58.069988 2.642 58.071743 1.252 121.051445 1.755 133.051392 0.994 147.043945 9.979 149.046951 8.117 159.05394 3.09 160.061752 2.735 162.054886 5.326 173.526581 1.195 174.042572 1.731 188.057739 0.799 189.06572 2.0 201.053314 1.117 216.077469 1.215 266.090912 1.167 277.059113 2.518 277.085419 1.23 292.084137 1.15 293.076965 0.826 294.086823 12.39 309.110199 4.158 END IONS BEGIN IONS TITLE=CCMSLIB00010134347 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134347 SCANS=4623 58.064907 100.0 58.068398 3.933 58.069984 2.653 58.071774 1.098 79.020958 0.426 173.515793 0.428 173.532013 0.456 294.087128 0.544 309.110199 26.85 321.110168 0.606 349.140961 2.101 366.16806 3.175 END IONS BEGIN IONS TITLE=CCMSLIB00010134348 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134348 SCANS=4624 58.065216 100.0 58.067924 1.123 173.524719 0.862 309.110107 24.016001 349.14032 1.706 366.167419 30.021 END IONS BEGIN IONS TITLE=CCMSLIB00010134349 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134349 SCANS=4625 40.018276 0.341 41.026115 0.139 41.03867 1.177 41.345852 0.239 41.347935 0.347 42.033916 0.407 46.519535 0.163 50.015198 0.513 51.022999 4.605 52.018253 0.431 53.038643 2.684 54.033855 1.237 56.049541 0.284 62.776272 0.249 64.018211 0.947 65.026001 0.132 66.033844 17.591999 66.035942 0.154 67.02906 2.104 67.041664 0.317 68.049461 6.99 69.044739 0.626 75.022995 0.153 76.018188 0.659 76.030746 0.121 77.013481 0.138 77.026009 0.239 77.038605 0.966 78.033852 2.978 79.041618 0.128 80.049469 0.196 81.044746 0.19 82.028755 0.515 88.018196 0.513 90.033852 0.112 91.029114 0.612 92.036934 0.323 93.044762 10.758 93.047485 0.179 94.040001 0.224 94.052521 0.378 95.049179 0.832 95.060394 7.687 96.044395 0.652 96.080841 0.333 102.03389 0.109 103.029037 0.128 103.041679 0.254 104.036919 0.239 104.049515 4.97 105.042473 0.113 105.044769 24.011 105.048233 0.266 107.060463 0.324 112.01825 0.569 113.013481 0.17 114.033875 0.383 115.029144 0.138 117.044777 0.439 118.040024 8.779 118.042641 0.122 118.052605 0.671 119.047913 0.584 120.044533 0.234 120.055862 0.109 121.039696 0.157 122.02713 0.547 123.091843 0.267 125.071083 0.099 128.037018 0.189 129.0448 1.835 130.04007 0.367 130.052628 0.905 131.047882 0.283 131.060455 6.816 132.05571 12.523 132.05806 0.143 133.063522 0.387 134.07135 2.039 135.055374 0.293 136.050659 0.52 139.029175 2.667 140.024445 0.145 141.0448 0.26 142.040085 1.185 142.052673 0.304 143.047897 1.109 144.05574 2.669 145.05101 0.133 149.071167 0.106 149.703659 0.141 149.711502 0.224 149.714096 0.216 149.715744 0.48 149.727692 0.166 150.06633 1.242 154.040054 0.144 155.047897 0.145 155.060547 0.145 156.055695 3.089 157.039825 0.464 157.051178 0.188 157.063583 6.791 158.058853 1.677 158.071426 4.124 159.051666 0.207 159.055588 0.4 159.062622 0.129 159.066635 34.799 159.073975 0.263 160.042892 1.161 160.050751 0.376 165.032364 0.111 166.040176 2.269 167.035416 0.294 167.048096 0.179 168.055862 0.701 169.051147 1.648 170.05896 0.466 170.071533 0.526 171.066788 0.137 173.518387 0.303 173.521484 0.141 173.523834 0.313 173.526291 0.169 180.055939 0.628 181.063644 0.156 182.058975 1.239 182.071594 0.223 183.066818 4.43 183.079269 0.372 184.050766 1.088 184.062073 0.323 184.074677 0.634 185.046097 0.344 185.069901 2.107 185.082474 1.366 186.064972 0.175 186.067749 0.527 186.069946 0.4 186.073944 0.254 186.077652 73.968002 186.08548 0.213 186.087524 0.352 186.090057 0.135 186.093124 0.13 187.053589 0.517 192.043411 0.144 193.051117 5.662 195.066803 0.26 196.062027 0.448 196.074539 0.205 197.082443 3.362 198.077576 0.581 207.066895 0.408 208.074738 0.108 209.069931 0.133 209.082443 0.217 210.077789 10.846 210.090012 0.144 211.061798 1.561 211.085693 0.792 212.093323 0.247 223.085587 0.105 224.093536 2.884 234.077896 0.631 236.081589 0.094 237.089096 0.35 239.10495 0.322 239.10759 0.251 249.088272 0.129 250.096207 0.339 251.075836 0.114 251.081757 0.436 251.088715 0.645 251.09198 0.394 251.104294 100.0 251.116486 0.496 251.119568 0.668 251.124207 0.298 251.128113 0.104 251.164948 0.256 280.130554 0.279 372.123871 17.121 END IONS BEGIN IONS TITLE=CCMSLIB00010134350 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134350 SCANS=4626 41.038616 0.601 41.345852 0.685 41.347935 0.995 42.033871 0.626 54.033806 2.149 66.033699 12.556 67.029007 4.244 68.049423 18.992001 93.04464 8.624 94.052475 1.084 95.060371 22.025 96.043846 0.73 96.080841 0.955 105.044853 0.886 118.039925 1.484 122.02713 1.568 123.091843 0.766 131.060318 2.067 132.055649 2.14 134.071121 1.804 136.050797 0.863 144.05571 2.353 150.066467 1.328 157.063614 2.553 158.058319 0.965 158.071579 2.41 159.051666 0.594 159.06665 28.804001 160.042892 3.326 169.051331 0.806 173.518387 0.868 173.524033 0.854 183.066986 3.537 184.074722 1.815 185.069916 2.6 186.077713 73.144997 187.053589 1.48 193.051086 0.636 197.08255 3.149 198.077576 1.664 210.077988 14.271 211.061707 0.86 211.085754 1.906 212.093323 0.707 224.093674 4.012 234.077957 0.813 237.089096 1.003 239.10495 0.923 239.10759 0.718 250.095795 0.744 251.081757 1.249 251.104538 100.0 251.164948 0.733 280.130554 0.8 372.123871 49.054001 END IONS BEGIN IONS TITLE=CCMSLIB00010134351 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134351 SCANS=4627 41.038616 0.822 42.033871 0.856 54.03373 2.938 66.033669 17.166 67.028915 5.802 68.049324 22.688 93.044563 11.79 94.05233 1.399 95.060242 12.995 96.043846 0.998 105.044853 1.211 118.039925 2.029 131.060318 2.825 132.055649 2.926 134.071167 2.467 136.050797 1.179 144.05571 3.216 150.066467 1.816 157.063614 3.491 158.058319 1.319 158.071548 3.295 159.066635 39.379002 160.04248 0.882 169.051331 1.102 173.524124 1.167 183.066925 4.835 184.074966 2.149 185.069809 3.141 186.077713 100.0 193.051086 0.869 197.082581 4.305 198.077637 2.275 210.078018 19.51 211.061707 1.175 211.085815 2.605 212.093323 0.966 224.093643 5.485 234.077957 1.112 237.089233 1.371 251.081543 1.673 251.104706 96.915001 END IONS BEGIN IONS TITLE=CCMSLIB00010134352 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134352 SCANS=4628 41.345852 1.396 41.347935 2.029 68.049141 1.841 95.060043 3.317 159.065552 1.252 173.517426 1.354 173.523941 1.696 186.077164 7.686 187.053192 2.44 251.104141 8.953 372.123871 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134353 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134353 SCANS=4629 54.033916 1.481 66.033867 2.536 67.029144 2.919 68.04953 18.992001 93.044815 3.527 94.052612 1.084 95.060455 22.025 96.080841 0.955 122.02713 1.568 123.091843 0.766 134.071014 0.686 158.071701 0.593 159.051666 0.594 159.066757 11.633 160.042969 3.326 173.519135 0.868 183.067276 0.747 184.074524 1.815 185.070007 2.6 186.077759 53.588001 187.053894 1.48 197.082443 0.61 198.077484 0.831 210.077927 7.736 211.085617 0.721 224.093765 1.789 237.088913 0.696 239.10495 0.923 239.10759 0.718 250.095795 0.744 251.08197 1.249 251.104446 100.0 251.164948 0.733 280.130554 0.8 372.123901 3.547 END IONS BEGIN IONS TITLE=CCMSLIB00010134354 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134354 SCANS=4630 41.038616 1.231 54.033703 3.744 66.033646 14.56 67.028885 5.918 68.049294 22.042 93.044548 11.042 95.060219 11.288 118.039871 2.866 131.060181 2.853 132.055649 3.923 134.071075 2.456 144.055573 2.96 150.066483 1.841 157.063431 3.37 158.058228 1.494 158.071533 3.668 159.066589 39.880001 173.524124 1.75 183.06691 5.103 184.075119 1.706 185.069885 3.301 186.077652 99.988998 193.051208 1.303 197.082382 3.894 198.077316 2.135 210.077942 19.198 211.085754 1.954 224.093765 4.368 237.089661 1.48 251.10463 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134355 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134355 SCANS=4631 41.347847 1.751 68.04911 2.348 95.059921 3.383 173.517426 1.727 186.076935 6.81 187.053314 2.567 251.104095 10.766 372.123749 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134356 PEPMASS=372.124 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=MCE-DRUG NAME=Baricitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134356 SCANS=4632 54.033947 1.196 66.033943 2.218 67.029213 3.073 68.049606 18.450001 93.044899 3.879 94.052589 1.28 95.060562 20.115 122.02726 1.831 159.066895 10.598 160.043167 2.576 173.519135 1.168 184.074509 2.213 185.070145 2.604 186.077927 51.186001 187.054001 1.469 198.077469 0.873 210.07814 8.192 211.085617 0.97 224.093933 1.582 237.088821 0.919 239.10759 0.966 250.096359 0.979 251.08197 1.681 251.104675 100.0 372.124115 3.144 END IONS BEGIN IONS TITLE=CCMSLIB00010134357 PEPMASS=389.163 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=MCE-DRUG NAME=Levocetirizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 INCHIAUX=ZKLPARSLTMPFCP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134357 SCANS=4633 41.015648 0.043 41.267635 0.252 41.519554 0.184 45.033569 0.146 50.262371 0.173 56.049519 0.223 63.022984 0.572 65.038643 0.368 72.983994 0.075 82.065186 0.051 83.060387 0.252 84.068214 0.717 86.015228 0.055 87.023003 0.283 89.038628 0.224 91.054268 0.442 98.999672 0.665 103.038971 0.042 110.015121 0.045 111.02298 0.095 111.091682 0.201 113.038673 0.13 114.04657 0.043 115.054321 7.996 115.056404 0.125 115.058975 0.074 126.046524 0.15 136.007553 0.076 137.038757 0.073 138.046478 0.053 139.054352 6.429 139.060638 0.048 140.06221 0.083 149.015457 0.319 149.70578 0.07 149.712387 0.093 149.715912 0.16 149.720688 0.085 149.722733 0.092 149.72876 0.058 152.06218 0.15 158.081238 0.056 161.038788 0.375 162.023438 0.092 162.046616 0.277 163.054474 6.328 164.051758 0.041 164.054169 0.098 164.062271 16.188 164.070343 0.118 165.044266 0.065 165.050262 0.067 165.052582 0.071 165.05484 0.054 165.057114 0.126 165.059494 0.24 165.061874 0.677 165.070099 100.0 165.078293 0.847 165.080872 0.299 165.083069 0.141 165.085403 0.105 165.087631 0.054 165.08992 0.06 165.0923 0.051 165.094513 0.044 165.099075 0.07 165.106293 0.045 166.060211 0.077 166.064835 0.088 166.067215 0.286 166.070007 0.383 166.077911 74.57 166.082184 0.05 166.086273 0.634 166.088623 0.144 166.090866 0.431 166.093338 0.1 166.095551 0.042 166.09996 0.046 166.1035 0.291 166.11055 0.271 166.120819 0.115 168.057251 1.117 173.521393 0.062 173.523819 0.142 173.526062 0.108 173.528625 0.104 175.031403 0.063 183.080734 2.993 186.023392 0.066 187.108093 1.338 193.076248 0.689 196.052322 0.053 199.03125 1.068 200.98996 0.172 201.003098 0.428 201.012024 0.46 201.026138 0.096 201.03569 0.446 201.038116 0.387 201.046906 80.828003 201.055557 0.36 201.057938 0.534 201.061081 0.184 201.06366 0.278 201.070419 0.065 201.081711 0.269 201.091232 0.435 201.103775 0.167 202.050613 0.051 389.164856 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010134358 PEPMASS=389.163 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=MCE-DRUG NAME=Levocetirizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 INCHIAUX=ZKLPARSLTMPFCP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134358 SCANS=4634 50.260002 0.205 50.262959 0.229 84.068192 0.374 149.715805 0.249 165.070023 20.542999 165.081909 0.366 166.077744 60.643002 166.09082 0.703 166.1035 0.476 166.11055 0.442 166.120819 0.188 173.528625 0.169 183.080627 3.991 187.108246 2.183 193.07608 1.124 199.031052 0.53 200.98996 0.281 201.003098 0.698 201.012024 0.751 201.046936 100.0 201.06337 0.453 201.081711 0.438 201.091232 0.709 201.103775 0.273 389.164856 0.635 END IONS BEGIN IONS TITLE=CCMSLIB00010134359 PEPMASS=389.163 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=MCE-DRUG NAME=Levocetirizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 INCHIAUX=ZKLPARSLTMPFCP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134359 SCANS=4635 84.068192 0.617 165.069962 33.875 165.081909 0.604 166.077728 100.0 166.09082 1.159 166.1035 0.784 166.11055 0.729 166.120819 0.31 173.528625 0.279 183.080643 6.581 193.07608 1.853 199.031052 0.874 201.046646 47.464001 201.06337 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010134360 PEPMASS=389.163 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=MCE-DRUG NAME=Levocetirizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 INCHIAUX=ZKLPARSLTMPFCP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134360 SCANS=4636 50.259941 0.158 50.262928 0.237 165.070679 0.982 166.078018 2.256 183.08049 0.324 187.108124 1.273 201.003006 0.624 201.01181 0.579 201.04689 100.0 201.081192 0.453 201.091187 0.733 201.103622 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010134361 PEPMASS=389.163 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=MCE-DRUG NAME=Levocetirizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 INCHIAUX=ZKLPARSLTMPFCP-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134361 SCANS=4637 50.260048 0.205 50.262993 0.197 149.715805 0.249 165.071365 0.375 166.078369 0.275 187.108307 2.183 200.98996 0.281 201.003174 0.698 201.012177 0.751 201.047058 100.0 201.082413 0.325 201.091263 0.709 201.103958 0.209 389.164856 0.635 END IONS BEGIN IONS TITLE=CCMSLIB00010134362 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134362 SCANS=4638 40.264977 0.228 41.038605 0.161 42.033859 0.073 50.015152 0.154 51.022926 0.903 53.038548 0.629 54.010006 0.077 55.017742 7.145 61.007229 0.106 62.015038 0.828 63.022839 20.25 63.025322 0.076 65.038483 13.701 68.99691 5.902 74.014992 0.377 75.02282 2.08 77.038445 1.305 78.04628 0.574 79.054062 6.086 79.056442 0.088 86.014977 0.266 87.022812 1.618 88.03067 0.243 89.034203 0.052 89.038445 26.827 89.040993 0.341 89.043457 0.051 90.04631 0.19 91.054062 11.008 91.057205 0.125 93.069695 0.937 95.049011 7.598 95.051704 0.073 102.046318 0.125 103.054062 3.482 104.061905 1.043 105.033363 0.094 105.044601 0.924 105.069687 8.756 105.072937 0.104 106.064911 0.299 107.049042 0.189 107.072861 0.073 111.057175 0.089 112.064987 0.102 113.038513 0.278 114.046341 0.419 115.030365 0.046 115.043976 0.049 115.046478 0.192 115.049065 0.477 115.054077 100.0 115.056862 1.251 115.061455 0.409 115.065758 0.058 115.068634 0.455 115.072678 0.361 115.078499 0.153 116.06192 0.486 117.06971 0.357 118.041267 0.072 118.065033 0.083 119.049026 4.019 119.072784 0.269 120.080681 0.055 121.088417 0.725 122.091789 0.077 131.048904 0.074 132.056839 0.212 133.0616 0.052 133.064651 5.866 143.049072 0.208 144.056763 0.077 149.715317 0.18 149.71756 0.176 150.951065 0.146 152.061905 0.113 153.069687 0.066 153.078171 0.093 158.096237 0.105 160.051773 0.101 161.027725 0.466 161.035065 0.318 161.038025 0.09 161.042419 0.08 161.044952 0.091 161.049301 0.307 161.051956 0.541 161.05957 93.425003 161.06749 0.688 161.069748 0.13 161.072113 0.176 161.078873 0.096 161.083252 0.055 161.09137 0.453 161.100632 0.223 161.108231 0.106 163.054108 0.094 164.062119 0.053 164.593948 0.072 165.06987 0.223 165.103958 0.051 167.073135 0.052 171.601761 0.251 172.10318 0.059 172.105576 0.101 172.609558 0.151 173.111221 0.063 173.520325 0.107 173.524551 0.095 173.527054 0.047 179.072632 0.053 179.617645 0.315 180.080704 0.153 180.121277 0.758 180.623001 0.246 181.08847 0.063 187.633133 2.196 188.134735 0.726 194.096252 0.149 195.10437 0.061 223.123062 0.247 224.130814 0.079 229.097366 13.735 239.154297 0.612 240.157501 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010134363 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134363 SCANS=4639 40.263531 0.147 40.26495 0.268 55.017597 3.854 68.996773 4.82 77.03833 0.232 79.053879 1.886 89.038422 0.249 91.053902 6.019 93.069588 0.71 95.048805 0.43 103.053925 1.172 105.069557 6.351 106.064758 0.275 115.053986 60.662998 115.062111 0.557 115.068657 0.621 115.072906 0.491 115.078499 0.208 116.061798 0.203 117.069649 0.141 119.048912 1.63 119.072777 0.234 121.088394 0.468 133.06459 3.759 150.951065 0.199 161.027725 0.635 161.035065 0.434 161.05957 100.0 161.09137 0.618 161.100632 0.304 161.108231 0.144 173.519775 0.146 173.524414 0.129 179.618698 0.137 180.121414 1.033 180.623077 0.335 187.633255 2.993 188.134827 0.989 223.123764 0.144 229.097366 18.722 239.154968 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134364 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134364 SCANS=4640 55.017597 6.354 68.996773 7.946 77.03833 0.382 79.053879 3.109 89.038422 0.411 91.053902 9.922 93.069618 1.171 95.048805 0.709 103.053925 1.932 105.069565 10.47 106.064758 0.454 115.05397 100.0 115.062111 0.919 115.068657 1.023 115.072906 0.81 115.078499 0.344 116.061798 0.335 117.069649 0.233 119.048904 2.686 119.072777 0.385 121.088448 0.54 133.064621 6.196 161.059601 19.245001 223.123764 0.237 239.154907 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010134365 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134365 SCANS=4641 40.263531 0.147 40.265694 0.268 55.017567 0.141 68.996742 0.538 91.053947 0.434 93.069489 0.185 105.069496 0.44 115.054031 5.612 119.048927 0.726 121.088348 0.468 133.064484 0.833 150.951035 0.173 161.027603 0.635 161.059525 100.0 161.091263 0.618 161.100632 0.304 161.108231 0.144 173.519775 0.146 179.618698 0.137 180.121399 1.033 180.623077 0.335 187.633347 0.661 188.134949 0.285 229.097672 1.528 239.155029 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134366 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134366 SCANS=4642 40.26379 0.202 115.054611 1.046 150.951096 0.233 161.027893 0.596 161.035065 0.507 161.059631 100.0 161.091507 0.592 173.524414 0.151 180.121475 0.433 187.63324 3.499 188.134796 1.156 229.097336 21.892 END IONS BEGIN IONS TITLE=CCMSLIB00010134367 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134367 SCANS=4643 55.017601 6.354 68.996773 7.946 77.03833 0.382 79.053902 3.109 89.038422 0.411 91.053902 9.922 93.069611 1.171 95.048759 0.709 103.053932 1.932 105.069572 10.47 106.064873 0.278 115.053978 100.0 115.062111 0.919 115.068657 1.023 115.072906 0.81 115.078499 0.344 116.061798 0.335 117.069649 0.233 119.048897 2.686 121.088593 0.335 133.064621 6.196 161.059601 19.245001 239.15506 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010134368 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134368 SCANS=4644 40.263531 0.147 40.265694 0.268 55.017567 0.141 68.996742 0.538 91.053947 0.434 93.069489 0.185 105.069496 0.44 115.054016 5.612 119.048889 0.726 121.088348 0.332 133.064499 0.833 161.027603 0.635 161.059509 100.0 161.091263 0.618 161.100632 0.304 161.108231 0.144 173.519775 0.146 180.121429 1.033 180.623077 0.335 187.633331 0.661 188.13446 0.18 229.09761 1.528 239.155212 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134369 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134369 SCANS=4645 40.26379 0.202 40.265728 0.152 115.054611 1.046 161.027893 0.596 161.035065 0.507 161.059631 100.0 161.091507 0.592 173.524414 0.151 180.121445 0.377 187.63324 3.038 188.134735 0.942 229.097321 21.892 END IONS BEGIN IONS TITLE=CCMSLIB00010134370 PEPMASS=451.212 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=MCE-DRUG NAME=sofalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+ INCHIAUX=GFWRVVCDTLRWPK-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134370 SCANS=4646 42.572994 0.316 51.022903 0.826 53.002159 0.556 53.038532 15.509 55.017796 1.055 63.022823 0.273 65.03846 4.865 68.996979 8.745 69.069763 2.157 77.038406 0.772 79.05407 2.717 81.033348 46.703999 81.035477 0.743 89.038391 0.352 91.054077 7.857 93.033333 0.23 94.041176 0.717 95.048996 3.886 96.020538 0.17 99.044113 0.158 103.05407 1.877 105.044556 0.674 105.069725 25.558001 105.072823 0.324 107.049004 3.456 108.020454 0.372 109.028267 1.658 111.043961 2.229 115.054115 0.944 119.049019 4.329 120.05677 1.021 121.028275 2.917 121.039528 0.265 123.044037 1.288 127.038795 2.252 131.049072 4.227 133.064651 51.852001 133.067093 0.24 136.998581 0.611 137.00351 0.48 137.017044 0.511 137.023209 100.0 137.025604 0.964 137.028641 0.785 137.031174 0.335 137.043076 0.676 137.047836 0.811 139.03891 9.465 144.056961 0.519 147.043961 16.198999 149.02327 0.99 149.710281 0.229 149.714691 0.631 149.717758 0.602 149.721802 0.239 149.725647 0.149 150.031204 0.405 150.046249 0.346 151.038925 0.685 152.061874 0.886 163.039017 0.7 163.054047 0.175 165.069916 0.169 167.033829 22.232 173.520874 0.172 173.523224 0.612 175.038956 0.8 176.061981 0.99 179.085724 0.624 194.987228 0.35 195.017914 0.184 195.028687 59.401001 195.03894 0.206 195.069473 0.356 197.096405 0.337 207.080597 0.656 210.067703 0.487 211.07547 0.171 223.075623 0.534 225.091125 1.13 235.075638 0.451 239.069611 0.326 241.084473 0.33 251.07074 0.475 252.078033 0.877 253.085709 1.389 255.06514 0.693 269.080688 15.828 279.065002 0.939 297.075592 4.872 315.086182 94.818001 315.171936 0.652 383.148468 14.597 451.21051 3.492 END IONS BEGIN IONS TITLE=CCMSLIB00010134371 PEPMASS=451.212 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=MCE-DRUG NAME=sofalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+ INCHIAUX=GFWRVVCDTLRWPK-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134371 SCANS=4647 42.572994 0.316 55.017841 0.591 69.069763 2.157 79.054214 0.517 81.033516 0.63 91.054169 0.877 95.049095 0.764 103.054253 0.451 105.069778 12.082 107.049004 3.456 111.043991 1.645 115.054382 0.506 119.049049 4.141 121.028313 1.261 123.044113 1.288 131.049118 4.227 133.064667 51.852001 136.998581 0.611 137.00351 0.48 137.0233 100.0 137.043076 0.676 137.047836 0.811 139.038925 8.875 144.056992 0.519 147.044052 16.198999 149.02327 0.99 150.031204 0.405 151.038956 0.685 163.039093 0.7 167.03389 22.232 175.03891 0.8 179.085724 0.624 194.987228 0.35 195.028717 59.401001 195.069473 0.356 197.096619 0.337 207.080597 0.656 210.067764 0.487 223.075745 0.534 225.091202 1.13 235.075775 0.451 239.069229 0.326 241.084473 0.33 251.07074 0.475 252.078049 0.877 253.085693 1.389 255.065201 0.693 269.080719 12.81 279.065002 0.939 297.075653 4.872 315.086212 94.818001 315.171936 0.652 383.148468 14.597 451.21051 3.492 END IONS BEGIN IONS TITLE=CCMSLIB00010134372 PEPMASS=451.212 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=MCE-DRUG NAME=sofalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+ INCHIAUX=GFWRVVCDTLRWPK-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134372 SCANS=4648 55.017841 0.591 69.069756 2.157 79.054214 0.517 81.033516 0.63 91.054169 0.877 95.049095 0.764 103.054253 0.451 105.069778 12.082 107.049004 3.456 111.043991 1.645 115.054382 0.506 119.049049 4.141 121.028313 1.261 123.044022 1.288 131.049118 4.227 133.064667 51.852001 136.998581 0.611 137.00351 0.48 137.023285 100.0 137.043076 0.676 137.047836 0.811 139.03894 8.875 144.056992 0.519 147.044052 16.198999 149.02327 0.99 150.031204 0.405 151.038879 0.59 163.039093 0.7 167.033875 17.843 175.03891 0.8 179.085724 0.624 195.028763 3.005 197.096619 0.337 207.080597 0.656 210.067764 0.487 223.075745 0.534 225.091293 0.993 235.075775 0.451 239.069229 0.326 251.07074 0.475 252.078049 0.877 253.085861 0.49 255.065201 0.693 269.080719 5.921 279.064789 0.939 END IONS BEGIN IONS TITLE=CCMSLIB00010134373 PEPMASS=451.212 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=MCE-DRUG NAME=sofalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+ INCHIAUX=GFWRVVCDTLRWPK-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134373 SCANS=4649 69.069801 0.856 123.044395 0.616 133.064774 2.142 137.023438 8.322 139.038879 2.035 147.044037 10.789 151.039032 0.995 167.03389 32.327 194.987228 0.509 195.028717 86.372002 195.069473 0.517 225.09111 1.643 241.084473 0.48 253.085632 2.02 269.080719 18.627001 279.065277 1.148 297.075653 7.085 315.086182 100.0 315.171295 0.756 383.148743 1.35 END IONS BEGIN IONS TITLE=CCMSLIB00010134374 PEPMASS=451.212 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=MCE-DRUG NAME=sofalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+ INCHIAUX=GFWRVVCDTLRWPK-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134374 SCANS=4650 42.572994 0.333 137.024094 0.492 147.044098 1.245 167.03389 2.754 195.028717 20.254999 269.080627 1.598 297.075684 1.712 315.086243 100.0 315.172455 0.688 383.148438 15.395 451.21051 3.683 END IONS BEGIN IONS TITLE=CCMSLIB00010134375 PEPMASS=465.218 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=MCE-DRUG NAME=Tozasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 INCHI=InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134375 SCANS=4651 42.03381 2.893 44.049454 20.287001 51.02293 0.581 51.688965 1.406 51.692043 2.339 52.018112 1.327 53.038509 2.881 54.03376 1.883 55.02903 0.643 56.049442 1.186 58.064964 4.877 66.033722 1.438 67.028969 0.932 68.049347 1.054 69.033264 16.399 72.080551 2.254 81.04454 4.231 82.052391 4.385 82.064911 2.939 84.080544 18.57 85.027901 1.225 85.075813 1.604 93.044594 1.323 95.060211 3.2 96.055504 1.023 106.039795 0.875 107.060196 0.968 108.05529 0.607 110.070854 2.159 111.055122 0.896 119.060417 0.746 120.055481 1.559 122.071091 22.486 123.06636 1.583 124.021332 7.396 124.086929 1.087 132.055389 0.813 134.058624 0.878 134.070969 2.008 136.086792 11.183 145.063385 1.21 146.07132 1.254 147.066345 6.489 148.086868 1.516 149.082016 29.264999 149.693909 0.647 149.697495 0.597 149.701157 0.87 149.704971 1.46 149.708984 1.973 149.7108 2.874 149.714401 3.482 149.717453 2.665 149.720505 2.481 149.72467 1.901 149.7285 1.336 149.732407 1.028 149.735901 0.609 149.739517 0.617 149.746918 0.632 150.102493 1.781 161.082184 1.177 163.097534 1.472 164.052765 1.612 171.091095 1.136 172.08696 1.334 173.082077 10.996 173.521729 2.323 173.525238 2.253 174.077301 1.32 175.084412 1.25 175.098953 1.27 176.052841 2.178 187.099472 1.02 188.092865 1.835 189.088242 1.32 190.108536 83.205002 191.103729 0.657 192.04744 1.789 199.072266 0.834 200.093185 1.478 201.088104 5.088 214.108841 1.328 215.103989 33.035 216.124283 13.246 227.104813 1.138 230.140396 2.287 235.075867 1.708 241.120331 1.26 247.075089 1.49 297.093292 1.083 314.11911 2.716 323.107056 1.438 324.114319 1.657 326.118073 5.358 328.122406 6.523 339.12674 2.107 340.133636 24.759001 341.117737 0.986 350.117981 3.226 354.13974 1.714 366.108612 1.413 366.152802 1.708 390.149231 1.158 397.191681 3.767 408.159821 24.421 408.223938 1.034 434.17511 4.423 465.217346 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134376 PEPMASS=465.218 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=MCE-DRUG NAME=Tozasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 INCHI=InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134376 SCANS=4652 42.033802 2.893 44.049438 10.872 51.688965 1.406 51.692043 2.339 53.038464 1.039 56.049438 1.186 58.064964 4.877 69.033264 16.399 72.080551 2.254 81.044334 1.685 82.064911 2.939 84.080544 18.57 85.027901 1.225 85.075813 1.604 95.060165 1.45 110.070854 2.159 122.07106 14.651 123.066406 1.208 124.021332 7.396 124.086929 1.087 134.070969 2.008 136.086777 11.183 145.063339 1.21 146.071487 1.254 147.066299 6.489 148.086975 1.222 149.082016 29.264999 149.711197 2.874 149.724594 1.214 150.102448 1.633 161.082184 1.177 163.097534 1.472 164.052765 1.612 171.091095 1.136 172.08696 1.334 173.082062 10.996 173.522125 2.323 174.077301 1.32 175.083618 1.209 175.098953 1.27 176.052841 2.178 187.099472 1.02 188.092865 1.835 190.108582 51.93 192.04744 1.789 200.093185 1.478 201.088104 5.088 215.103973 20.525999 216.124237 8.497 227.104813 1.138 230.140396 2.287 235.075867 1.708 241.120331 1.26 247.075089 1.49 297.093292 1.083 314.11911 2.716 323.107056 1.438 324.114319 1.657 326.118073 5.358 328.122406 6.523 339.12674 2.107 340.133636 24.759001 341.117737 0.986 350.117981 3.226 354.13974 1.714 366.108612 1.413 366.152802 1.708 390.149231 1.158 397.191681 3.767 408.159821 24.421 408.223938 1.034 434.17511 4.423 465.217346 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134377 PEPMASS=465.218 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=MCE-DRUG NAME=Tozasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 INCHI=InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134377 SCANS=4653 42.033802 5.571 44.049438 20.936001 53.038464 2.001 56.049438 2.285 58.064964 9.391 69.033264 31.579 72.080551 4.341 81.044334 3.245 82.064911 5.66 84.080544 35.758999 85.075813 3.089 95.060165 2.793 110.070854 4.158 122.07106 28.214001 123.066406 2.327 124.021332 14.242 124.086929 2.094 134.070969 3.866 136.086777 21.534 145.063339 2.329 146.071487 2.416 147.066299 12.495 148.086975 2.354 149.082016 56.355 150.102448 3.144 161.082184 2.266 163.097534 2.835 164.052765 3.104 171.091095 2.188 172.08696 2.568 173.082062 21.174 173.522125 4.473 174.077301 2.543 175.083618 2.327 175.098953 2.445 176.052841 4.194 187.099472 1.965 188.092865 3.534 190.108582 100.0 192.04744 3.444 200.093185 2.845 201.088104 9.799 215.103973 39.527 216.124237 16.362 227.104813 2.192 230.140396 4.403 235.075867 3.288 241.120331 2.426 247.075089 2.869 297.093292 2.085 314.11911 5.231 323.107056 2.769 324.114319 3.191 326.118073 10.317 328.122406 12.561 339.12674 4.057 340.133636 47.676998 341.117737 1.899 350.117981 6.211 354.13974 3.3 366.108612 2.721 366.152802 3.288 390.149231 2.229 397.191681 7.253 408.159821 47.027 408.223938 1.99 434.17511 8.517 465.217102 2.396 END IONS BEGIN IONS TITLE=CCMSLIB00010134378 PEPMASS=465.218 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=MCE-DRUG NAME=Tozasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 INCHI=InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134378 SCANS=4654 51.688965 1.406 51.692043 2.339 85.027901 1.225 149.711197 2.874 149.724594 1.214 465.217346 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134379 PEPMASS=465.218 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=MCE-DRUG NAME=Tozasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 INCHI=InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134379 SCANS=4655 42.033772 3.764 44.049431 20.336 53.038464 2.014 56.049438 2.299 58.064941 7.801 69.033257 31.406 72.080566 2.939 81.044266 3.266 82.064835 5.697 84.080513 33.359001 85.075798 2.718 95.060165 2.811 110.070801 4.185 122.07103 28.396 123.066254 2.126 124.021355 12.511 124.086929 2.108 134.071045 3.891 136.086761 20.528999 145.063095 2.146 146.071243 2.164 147.066254 11.457 148.086975 2.369 149.081985 50.952999 150.102463 2.797 161.08165 2.065 163.097534 2.853 164.052795 3.125 171.091095 2.202 172.087097 1.922 173.082031 21.311001 173.522842 4.502 174.077728 2.559 175.098953 2.461 176.052734 3.439 187.099472 1.978 188.092728 2.848 190.108551 100.0 192.04744 3.467 201.088165 9.862 215.103973 39.782001 216.124298 16.468 227.104813 2.206 230.140594 4.432 235.075577 2.559 241.120331 2.442 247.075104 1.927 297.093292 2.098 314.118835 5.265 323.107056 2.787 324.114838 3.076 326.118164 10.384 328.122772 12.642 339.127411 4.002 340.133728 47.985001 341.117737 1.911 350.118378 6.251 354.13974 3.321 366.108612 2.739 366.15387 2.633 390.149231 2.244 397.192566 7.3 408.159851 47.331001 408.223938 2.003 434.174683 7.333 465.217102 2.412 END IONS BEGIN IONS TITLE=CCMSLIB00010134380 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134380 SCANS=4656 40.513847 0.226 41.038609 0.141 41.267536 0.078 42.033871 0.094 43.017899 14.66 44.049488 0.101 45.033489 0.229 47.04916 0.227 47.26754 0.068 50.015045 0.173 51.022907 0.254 53.038616 0.28 54.77935 0.076 55.017845 0.612 55.054192 0.394 56.049442 1.365 58.065102 5.323 59.049103 0.403 60.044338 0.183 63.022865 0.875 64.030746 0.069 65.032639 0.384 65.038475 28.377001 65.040634 0.241 66.03373 0.431 66.046349 0.225 67.054146 1.115 69.033394 0.195 70.065079 0.221 71.049057 4.251 72.080711 0.952 74.014969 0.618 75.022812 0.256 75.043991 4.454 76.030647 0.452 77.038528 0.276 78.046318 0.158 79.054146 1.623 80.049385 0.072 81.033409 0.656 81.069794 0.664 82.065071 0.494 83.049126 0.559 84.080742 4.857 85.007126 0.103 85.028389 0.466 85.064751 0.696 86.014984 0.354 87.022812 1.184 87.043976 0.519 88.07563 2.614 89.038513 2.661 90.033691 0.073 90.046333 0.239 91.041512 0.079 91.054153 3.746 92.045959 0.194 92.04937 38.25 92.052002 0.332 93.033417 0.188 93.069862 0.898 94.041313 0.081 94.06501 0.285 95.04908 1.286 95.085274 0.164 96.080742 0.334 97.064827 0.694 98.014992 1.06 98.096397 0.653 99.02282 0.362 99.04393 0.195 100.030647 0.204 100.076141 0.129 101.059662 1.221 102.046272 0.351 103.054207 0.778 104.025581 0.78 105.044792 0.084 105.069847 2.036 106.065086 0.096 107.049171 0.96 107.085396 0.232 108.080757 1.278 109.028427 0.697 109.064812 1.117 110.015007 0.401 110.059967 0.912 110.09642 0.47 111.022842 1.044 111.044083 0.776 113.038506 0.483 113.059731 0.938 114.091438 0.326 115.054207 2.534 116.049454 3.195 116.062073 0.251 117.057304 0.134 117.060555 0.152 117.069893 2.782 118.041275 0.276 118.077553 0.121 119.04921 0.375 119.085579 1.024 119.999352 0.266 120.036247 0.081 120.039116 0.299 120.044304 58.035 120.046494 0.582 120.049316 0.412 120.052368 0.081 120.080734 0.145 121.007141 0.373 121.028358 0.522 121.064812 1.092 121.088493 0.106 121.10096 0.189 122.014954 1.676 122.096382 0.636 123.022766 0.898 123.044113 0.767 123.080528 0.598 124.030647 0.26 125.038361 0.098 125.059662 0.977 126.04628 0.344 127.054214 0.208 128.061996 1.635 129.06987 9.011 130.065018 1.226 130.077667 0.239 131.049149 0.437 131.07341 0.16 131.085587 5.545 131.097 0.145 132.080994 0.159 133.064957 0.397 133.101273 0.526 134.015121 0.127 134.059937 0.135 134.096481 0.697 135.022812 0.201 135.044052 0.223 135.080505 0.753 136.030624 0.069 136.112366 0.242 137.038574 0.421 137.059814 1.339 138.046219 0.106 138.055115 0.682 139.039062 0.192 139.054184 3.542 139.075531 0.22 140.049423 0.397 140.061996 0.311 141.055008 0.51 141.069931 2.406 142.077682 1.123 143.07164 0.305 143.085587 2.766 144.044388 7.729 144.080658 0.393 145.064804 0.969 145.088623 0.803 145.101334 0.772 146.014954 0.131 146.036194 0.256 146.072739 0.676 146.096497 0.864 147.022888 0.092 147.080612 0.854 147.104294 0.295 148.030701 0.081 148.112137 0.983 149.038589 0.297 149.059845 0.302 149.096191 0.266 149.703903 0.108 149.712372 0.181 149.713821 0.119 149.715805 0.522 149.718369 0.177 149.724823 0.158 149.732437 0.077 150.04631 2.703 151.054138 0.554 151.075455 0.526 152.061951 4.094 153.054794 0.524 153.057022 0.104 153.069794 2.662 154.065018 0.776 154.077591 0.636 155.060211 0.167 155.071884 0.155 155.085526 5.201 156.080612 0.268 156.093475 0.695 157.06485 0.688 157.088379 0.099 157.101227 5.671 158.072617 0.226 158.096405 1.117 159.080627 1.477 159.103897 0.254 159.116974 2.047 160.08876 0.147 160.112106 0.775 161.038513 1.294 161.047485 0.094 161.059738 1.086 161.09613 4.877 161.119858 0.147 161.132507 0.096 162.023285 0.293 162.042282 0.119 162.04657 2.015 162.054901 100.0 162.06279 0.785 162.065063 0.314 162.069839 0.077 162.087372 0.303 162.09108 0.131 162.127716 0.241 163.046066 0.071 163.054138 15.706 163.06218 0.117 163.076035 0.225 164.049133 0.07 164.061996 5.57 164.107208 0.147 165.061584 0.168 165.069855 27.096001 165.077972 0.215 166.065094 2.232 166.077713 1.698 167.070648 0.563 167.072937 3.157 167.085678 4.152 167.102402 0.139 168.057007 0.265 168.080734 0.532 168.093506 0.602 169.064835 0.806 169.088226 0.29 169.101349 2.537 170.015045 0.122 170.09639 0.321 171.080673 1.073 171.104065 0.183 171.116974 0.556 172.088318 0.192 172.112259 0.861 173.059738 0.148 173.096313 0.916 173.120178 0.561 173.521088 0.093 173.522766 0.364 173.52504 0.384 173.528488 0.317 173.531174 0.224 174.046448 0.619 174.091705 0.299 174.12793 2.532 175.054153 0.156 175.075394 0.284 175.112152 0.246 175.136139 0.54 176.062042 0.919 176.070801 0.27 176.107468 0.215 176.143768 0.283 177.06987 0.479 177.091461 0.189 178.065109 0.346 178.077789 3.251 178.123032 0.305 179.060242 0.146 179.06778 0.147 179.072952 0.532 179.085617 2.806 180.066132 0.184 180.08078 7.77 180.087891 0.077 180.093521 1.099 180.10466 0.138 181.064789 0.372 181.088608 7.135 181.101303 3.104 182.072952 0.15 182.096466 2.721 183.080688 0.915 183.104141 0.239 183.117142 0.868 184.088379 0.209 184.112152 0.679 185.038605 0.532 185.096497 1.048 185.119934 0.62 185.132401 0.09 186.046417 0.835 186.128036 0.837 187.054199 3.24 187.075302 0.239 187.112106 0.948 187.135391 0.115 188.049332 0.156 188.062012 1.121 188.082901 0.1 188.107132 0.195 188.14328 0.209 189.057175 0.117 189.069809 10.383 189.090973 0.196 189.127472 0.146 190.065094 0.608 190.077667 2.805 190.122543 0.303 191.072861 0.626 191.08551 6.24 191.105301 0.142 191.13028 0.198 192.080673 0.435 192.093521 1.064 192.138702 0.277 193.064804 0.133 193.068619 0.154 193.081528 0.167 193.088562 0.568 193.101456 5.361 194.072556 1.308 194.096359 3.255 194.109085 0.987 195.080566 1.045 195.104187 5.595 195.117004 2.472 196.088638 0.337 196.112106 0.878 197.0383 0.11 197.096329 1.125 197.11972 0.508 197.133575 0.143 198.04631 1.286 198.12767 2.238 199.054092 1.198 199.075958 0.177 199.112 1.044 199.135086 0.278 200.061966 5.756 200.106934 0.162 200.143661 0.766 201.057281 0.174 201.069794 5.224 201.0914 0.304 201.150223 0.154 202.066147 0.156 202.077576 19.614 202.08847 0.124 202.123062 0.178 202.159271 0.591 203.073074 0.445 203.085403 15.165 203.106445 0.151 204.080765 1.225 204.093292 16.02 204.115906 0.163 205.064651 0.273 205.088501 0.533 205.10141 2.717 206.073624 0.145 206.096436 0.225 206.110001 1.059 206.115036 0.575 206.154373 0.344 207.081284 0.444 207.104233 0.149 207.117126 2.169 208.088486 0.586 208.111954 0.683 209.038345 0.075 209.059631 0.083 209.083572 0.126 209.09613 3.939 209.119873 0.856 209.132477 9.082 210.067368 0.092 210.091461 0.336 210.10405 0.819 210.115967 0.126 210.127716 26.636 210.132065 0.376 210.139526 0.237 211.054245 0.449 211.075394 0.356 211.111969 1.117 211.135574 1.626 212.049408 0.082 212.062088 0.216 212.143463 4.657 213.057617 0.072 213.06987 2.187 213.091812 0.24 213.12796 0.291 213.151245 2.475 214.06514 0.541 214.077682 0.472 214.12323 0.241 214.159424 0.339 215.072998 0.387 215.085587 5.694 215.107315 0.254 216.080811 2.246 216.093552 0.448 216.139343 0.134 217.088638 1.699 217.101349 1.174 218.072601 1.021 218.09642 2.445 218.109299 1.345 218.117584 0.091 219.080368 2.632 219.104202 1.243 219.116867 39.005001 219.126801 0.191 219.129272 0.251 220.075699 0.311 220.088364 0.664 220.111954 1.978 220.124634 0.194 221.096268 1.52 221.119812 0.218 221.132751 2.885 222.046432 0.164 222.103989 0.61 222.128036 0.757 223.054245 0.097 223.076447 0.136 223.112076 1.643 223.135727 0.182 223.150436 0.172 224.062103 0.746 224.106827 0.088 224.143524 0.635 225.069916 0.527 225.090897 0.209 225.127609 1.061 225.151352 0.151 226.077744 3.744 226.123367 0.235 226.159149 0.156 227.072983 0.29 227.085526 1.291 227.107086 0.908 227.143936 0.226 228.08078 0.901 228.09346 1.486 228.138138 0.256 229.088516 0.302 229.101349 1.641 229.123611 0.266 230.109543 0.186 230.154984 0.153 231.081161 0.217 231.11731 0.774 232.088608 0.739 232.111618 0.158 233.095642 0.282 233.133591 0.196 234.10376 0.345 234.127991 0.418 235.111984 1.024 235.136002 0.444 236.107269 0.116 236.119461 0.633 236.1436 1.123 237.127716 3.856 237.151047 0.314 238.099915 0.161 238.123611 0.418 238.159225 0.882 239.106766 0.462 239.142975 0.67 240.138641 0.261 241.122269 0.288 241.159622 0.398 242.154572 0.801 243.13858 0.189 244.112015 0.11 244.170319 0.304 245.120758 0.23 246.103836 0.387 246.128555 0.3 247.112167 4.659 248.106506 0.087 248.118896 0.171 248.143692 1.031 249.127457 1.622 249.151794 0.446 250.122559 0.108 250.129105 0.194 250.159317 0.781 251.109009 0.2 251.130219 0.085 251.143341 4.241 251.166611 0.118 252.138763 0.255 252.174728 0.233 253.122498 1.124 253.158386 0.698 253.182449 0.077 254.153885 0.211 255.138153 0.396 259.13385 0.924 260.143311 0.081 261.127502 0.711 261.15329 0.195 262.122955 0.245 262.159088 0.288 263.131622 0.392 263.137939 0.448 264.114014 0.233 264.138947 0.422 264.174805 1.73 265.122528 1.489 265.151825 0.136 266.154083 0.517 267.135376 0.159 267.138275 0.483 267.16333 0.227 268.170898 0.147 269.154114 1.217 270.15155 0.16 270.185516 0.575 271.133087 0.444 274.159454 1.07 277.146027 0.161 278.155029 0.231 279.138489 5.524 280.134796 0.261 280.169952 2.248 281.154144 1.065 281.177155 0.111 282.186096 0.258 283.169281 0.562 284.165558 0.195 290.154022 0.117 291.163391 0.148 292.169983 4.887 293.154053 0.278 293.177368 0.075 294.14975 0.162 294.185242 0.299 295.157867 0.543 296.16449 0.351 296.201416 1.485 297.148834 1.282 298.180786 1.86 299.165619 0.202 306.185822 1.317 308.164398 0.117 309.172668 0.375 310.181244 0.401 311.165009 1.786 312.19577 0.19 313.180847 0.239 316.191284 0.301 324.196045 13.723 327.184082 0.26 328.190552 0.208 328.227966 0.421 329.175293 0.44 330.20697 1.082 338.212158 0.856 342.206818 1.297 343.191162 0.388 346.199005 0.154 356.221832 12.379 370.238007 0.4 374.233154 2.658 374.286957 0.148 388.24881 3.682 406.258789 1.073 424.269684 0.41 503.252869 0.274 535.279602 0.602 567.304443 0.286 585.316467 21.322001 END IONS BEGIN IONS TITLE=CCMSLIB00010134381 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134381 SCANS=4657 47.049175 0.612 53.038616 0.754 55.017849 1.648 55.054195 1.059 56.049458 2.511 58.065109 14.326 59.049099 1.085 60.044338 0.493 65.032639 1.035 65.037811 1.364 67.054161 3.0 69.033394 0.525 70.065079 0.594 71.049065 11.44 72.080704 2.563 75.043999 11.986 79.054169 4.369 81.033409 1.765 81.069801 1.786 82.065086 1.331 83.049126 1.504 84.080742 13.071 85.028389 1.254 85.064751 1.872 87.044037 1.397 88.075638 7.034 91.054184 10.081 92.049461 2.327 93.033417 0.505 93.069885 2.416 94.065102 0.767 95.049088 3.462 95.085274 0.441 96.080742 0.899 97.064865 1.867 98.096397 1.758 99.04393 0.524 100.076141 0.348 101.059669 3.287 103.054329 1.091 105.069901 5.479 107.049171 2.583 107.085396 0.625 108.080788 3.439 109.028427 1.877 109.064819 3.005 110.09642 1.265 111.044083 2.088 113.059731 2.525 114.091438 0.879 115.054413 2.296 116.049736 0.521 116.06208 0.676 117.060555 0.409 117.069954 7.487 119.049263 1.008 119.085632 2.756 120.044449 27.243999 120.080734 0.39 121.028419 0.504 121.064842 2.94 121.10096 0.51 122.096413 1.711 123.044113 2.064 123.080528 1.608 125.059723 2.629 128.062149 4.399 129.069901 24.250999 130.077682 0.642 131.049225 0.765 131.073776 0.432 131.085617 14.923 131.097 0.39 132.080994 0.429 133.065033 1.069 133.101273 1.416 134.096573 1.877 135.044052 0.6 135.080521 2.026 136.112366 0.65 137.059845 3.603 138.055115 1.835 139.039062 0.516 139.075531 0.592 141.055008 1.372 141.070038 6.474 142.077728 3.022 143.071167 0.821 143.085663 7.444 144.044495 5.248 144.080719 1.058 145.064941 2.607 145.088593 1.325 145.10141 2.077 146.073563 0.385 146.096573 2.326 147.080612 2.298 147.104416 0.794 148.112167 2.645 149.059845 0.813 149.096191 0.715 149.718918 0.42 151.075455 1.416 152.062927 0.514 153.054794 1.41 153.069977 3.149 154.077713 1.678 155.071884 0.418 155.085617 13.996 156.080414 0.397 156.093628 1.871 157.06488 1.852 157.101273 15.262 158.072617 0.609 158.096512 3.006 159.080627 3.976 159.103836 0.683 159.116974 5.509 160.08876 0.397 160.112228 2.086 161.059982 1.498 161.096298 7.446 161.119827 0.395 162.023285 0.79 162.055069 100.0 162.087372 0.817 162.127869 0.496 163.076035 0.605 164.107208 0.397 165.07019 5.122 166.077972 1.716 167.070648 1.514 167.085876 11.175 167.102402 0.373 168.080582 0.415 168.094055 1.006 169.065384 0.961 169.08696 0.345 169.10144 6.829 170.096466 0.864 171.080734 2.889 171.103775 0.494 171.117172 1.496 172.088318 0.516 172.112457 2.317 173.096313 2.466 173.120255 1.511 173.523193 0.979 173.525681 1.033 173.528488 0.854 173.531174 0.602 174.091705 0.806 174.127975 6.813 175.075394 0.765 175.112152 0.662 175.136139 1.453 176.070801 0.725 176.107468 0.579 176.143768 0.762 177.091461 0.509 178.078156 4.897 178.123032 0.82 179.06778 0.396 179.085831 7.551 180.066132 0.495 180.093948 2.958 180.10466 0.372 181.064758 1.0 181.088058 1.053 181.101562 8.353 182.072937 0.405 182.096741 1.921 183.080719 2.463 183.117294 2.336 184.088379 0.563 184.112305 1.826 185.096497 2.82 185.11998 1.67 186.128235 2.253 187.075302 0.643 187.112106 2.553 188.107132 0.526 188.14328 0.562 189.07045 0.713 189.090973 0.529 189.127472 0.394 190.078201 1.872 190.122543 0.815 191.085815 7.135 191.105301 0.382 191.13028 0.534 192.093887 2.864 192.138702 0.746 193.068619 0.415 193.081528 0.448 193.101593 14.428 194.109695 1.165 195.080795 2.812 195.117126 6.653 196.08902 0.906 196.112411 2.364 197.096375 3.029 197.119614 0.965 197.133575 0.384 198.127991 3.599 199.075958 0.475 199.112045 2.809 199.134827 0.748 200.106934 0.436 200.143799 2.061 201.0914 0.818 201.150223 0.415 202.078354 2.107 202.123062 0.479 202.159271 1.589 203.085815 4.837 203.106445 0.406 204.093811 12.899 204.115906 0.438 205.101501 7.312 206.07428 0.391 206.11055 2.85 206.115036 1.546 206.154373 0.926 207.081284 1.196 207.117233 5.836 208.088623 1.578 208.111374 0.772 209.096359 3.527 209.132858 7.135 210.10437 1.114 210.128113 15.242 211.075546 0.437 211.112152 3.005 211.136032 2.916 212.143799 12.533 213.091812 0.646 213.12796 0.784 213.151764 3.038 214.12323 0.648 214.159897 0.911 215.086029 0.578 215.107315 0.685 216.093872 1.205 216.139343 0.362 217.101669 2.214 218.110291 1.283 219.079254 1.143 219.117264 22.139999 220.088364 0.702 220.110077 0.449 221.096436 4.092 221.132904 7.764 222.10405 1.643 222.128494 2.038 223.076447 0.367 223.112183 4.421 223.135895 0.489 223.150436 0.464 224.143814 1.708 225.090897 0.562 225.127701 2.855 225.151566 0.407 226.123672 0.631 226.159286 0.421 227.107086 2.443 227.143936 0.609 228.094193 0.701 228.138138 0.689 229.101517 3.711 229.123611 0.717 230.109543 0.499 230.154984 0.411 231.081161 0.585 231.117416 2.083 232.08873 1.99 232.111465 0.425 233.095642 0.759 233.133591 0.526 234.10376 0.928 234.128708 0.874 235.112106 2.756 235.136444 1.194 236.119461 1.704 236.144043 2.656 237.127777 10.378 237.151016 0.845 238.099915 0.434 238.124054 1.125 238.159607 2.373 239.106766 1.243 239.142975 1.802 240.138794 0.703 241.122269 0.774 241.159622 1.071 242.154572 2.156 243.13858 0.509 244.170319 0.818 245.120758 0.619 246.103836 1.043 246.12912 0.807 247.112244 12.538 248.118652 0.461 248.143951 2.776 249.127487 4.365 249.152405 1.199 250.129105 0.522 250.159668 2.101 251.109009 0.538 251.143372 11.415 252.139481 0.687 252.175064 0.627 253.122543 3.024 253.158386 1.878 254.153961 0.569 255.138153 1.066 259.13385 2.486 261.127502 1.914 261.15329 0.523 262.123383 0.659 262.159271 0.775 263.132721 1.054 263.137939 1.206 264.114014 0.627 264.139648 1.137 264.17514 4.657 265.122528 4.008 265.151825 0.367 266.154388 1.39 267.135376 0.428 267.138275 1.299 267.16333 0.611 268.170898 0.396 269.154114 3.276 270.15155 0.432 270.185669 1.547 271.133087 1.194 274.159668 2.878 277.146027 0.433 278.155701 0.622 279.138519 14.867 280.135223 0.702 280.170135 6.05 281.154144 2.866 282.186493 0.694 283.169281 1.514 284.165558 0.524 291.163391 0.399 292.170258 13.152 293.154053 0.749 294.150116 0.436 294.185394 0.717 295.158569 1.461 296.164429 0.943 296.201782 3.998 297.148834 3.45 298.180878 5.006 299.165619 0.543 306.185883 3.545 309.173157 0.807 310.181244 1.078 311.165009 4.808 312.19577 0.513 313.180847 0.645 316.191284 0.811 324.196411 36.932999 327.184601 0.7 328.190552 0.56 328.227966 1.133 329.175293 1.185 330.20697 2.911 338.212158 2.303 342.206818 3.491 343.191162 1.045 346.199005 0.414 356.222473 22.493 370.238007 1.077 374.233154 7.154 374.286957 0.398 388.24881 9.909 406.258789 2.889 424.269684 1.104 503.252869 0.737 535.279602 1.621 567.304443 0.769 585.316467 57.383999 END IONS BEGIN IONS TITLE=CCMSLIB00010134382 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134382 SCANS=4658 47.049175 0.612 53.038616 0.754 55.017864 1.648 55.054195 1.059 56.049442 2.511 58.065098 14.326 59.049065 1.085 60.044338 0.493 65.038559 1.364 67.054161 3.0 69.033394 0.525 70.065025 0.594 71.049065 11.44 72.080696 2.563 75.043983 11.986 79.054153 4.369 81.03344 1.765 81.069832 1.786 82.065086 1.331 83.04911 1.504 84.080727 13.071 85.028336 1.254 85.064728 1.872 87.044083 1.397 88.07563 5.247 91.054184 10.081 92.049461 2.327 93.033417 0.505 93.06987 2.416 94.065155 0.767 95.049057 3.462 95.085274 0.441 96.080727 0.899 97.064835 1.867 98.096344 1.758 99.044037 0.524 101.059677 3.287 103.054329 1.091 105.069878 5.479 107.049149 2.583 107.08535 0.625 108.080811 3.439 109.028404 1.877 109.064827 3.005 110.096367 1.265 111.044022 2.088 113.059708 2.525 114.091492 0.841 115.054329 2.296 116.049736 0.521 116.06208 0.676 117.060555 0.409 117.069954 7.487 119.04924 1.008 119.085602 2.756 120.044441 27.243999 120.080734 0.39 121.028419 0.504 121.064827 2.94 121.100861 0.423 122.096428 1.711 123.044083 2.064 123.080475 1.608 125.059677 2.629 128.062119 4.399 129.06987 24.250999 130.077682 0.642 131.049286 0.765 131.073776 0.432 131.085602 14.923 132.080994 0.429 133.065018 1.069 133.101349 1.416 134.096542 1.877 135.043961 0.6 135.080521 2.026 136.112366 0.65 137.059875 3.488 138.055237 1.144 139.039154 0.438 139.075485 0.592 141.055191 0.845 141.070007 6.474 142.077698 3.022 143.071457 0.821 143.085663 7.444 144.04451 5.248 144.080719 1.058 145.064911 2.607 145.088669 1.325 145.10144 2.077 146.073563 0.385 146.096512 2.326 147.080643 2.298 147.104416 0.794 148.112091 2.645 149.059952 0.813 149.096161 0.715 151.075424 1.236 152.062927 0.514 153.054764 1.41 153.069901 3.149 154.077713 1.678 155.072372 0.389 155.085617 13.996 156.080414 0.397 156.093567 1.871 157.064987 1.852 157.101257 15.262 158.072617 0.609 158.096573 3.006 159.080643 3.976 159.103836 0.683 159.116943 4.239 160.08876 0.397 160.112213 2.086 161.059906 1.498 161.096268 7.446 161.119827 0.395 162.023392 0.749 162.055054 100.0 162.087738 0.817 162.127869 0.496 163.075699 0.605 164.107208 0.397 165.070129 5.122 166.077972 1.716 167.071136 1.143 167.085846 11.175 167.102402 0.373 168.080582 0.415 168.094055 1.006 169.06543 0.961 169.10144 6.829 170.096664 0.864 171.080582 2.889 171.103775 0.494 171.117172 1.496 172.088318 0.516 172.112305 2.317 173.096207 2.466 173.120346 1.511 173.528687 0.545 173.531174 0.602 174.091721 0.806 174.12796 6.813 175.075211 0.765 175.112457 0.662 175.136215 1.453 176.070663 0.543 176.107498 0.579 176.143768 0.762 177.091476 0.509 178.078094 4.897 178.123123 0.525 179.06778 0.396 179.085846 7.551 180.093948 2.958 181.064697 1.0 181.088196 1.053 181.101517 8.353 182.072937 0.405 182.096802 1.921 183.08075 2.463 183.117371 2.336 184.088379 0.563 184.112244 1.826 185.096481 2.82 185.119934 1.67 186.128204 2.253 187.075317 0.643 187.112122 2.553 188.10704 0.526 188.143784 0.562 189.07045 0.713 189.090912 0.497 189.127472 0.394 190.078201 1.872 190.122696 0.815 191.0858 7.135 191.105301 0.382 191.130264 0.517 192.093842 2.864 192.138687 0.746 193.068619 0.415 193.101562 14.428 194.109695 1.165 195.080841 2.812 195.117172 6.653 196.08902 0.906 196.112396 2.364 197.096344 3.029 197.119614 0.965 198.128036 3.599 199.075958 0.475 199.111969 2.809 199.13501 0.748 200.106934 0.436 200.143799 2.061 201.091415 0.795 201.150314 0.415 202.078171 2.107 202.123062 0.479 202.159164 1.589 203.085922 4.837 203.106949 0.394 204.093796 12.899 204.115906 0.438 205.101486 7.312 206.07428 0.391 206.11055 2.85 206.154068 0.447 207.081085 1.196 207.117203 5.494 208.088562 1.578 208.111374 0.772 209.096329 3.527 209.132843 5.481 210.10405 1.114 210.128052 10.643 211.075546 0.437 211.112137 3.005 211.136017 2.916 212.143768 11.437 213.091644 0.646 213.128036 0.543 213.151779 3.038 214.123444 0.648 214.16008 0.86 215.086029 0.578 215.107758 0.685 216.093872 1.205 217.101547 2.214 218.110138 1.283 219.079498 1.143 219.117264 20.416 220.088364 0.702 220.110077 0.449 221.096329 4.092 221.132797 5.513 222.104172 1.643 222.128479 2.038 223.076447 0.367 223.112137 4.184 223.135895 0.489 224.143845 1.708 225.091309 0.516 225.127548 2.462 225.151566 0.407 226.123672 0.631 226.159744 0.421 227.107117 1.62 228.094193 0.701 228.138199 0.689 229.101395 3.711 229.123734 0.479 230.109543 0.499 230.154739 0.379 231.081161 0.585 231.117477 1.572 232.088821 1.99 232.111465 0.425 233.095688 0.759 234.103439 0.928 234.128708 0.874 235.112015 2.244 235.136795 1.194 236.119476 1.704 236.144165 2.656 237.127747 6.441 237.151688 0.845 238.099915 0.434 238.124542 0.736 238.159729 2.373 239.106705 0.778 239.142593 1.057 240.138779 0.703 241.121246 0.442 241.160645 0.505 242.154633 0.916 244.170242 0.623 245.120758 0.619 246.103745 1.043 246.129257 0.807 247.112259 7.441 248.118561 0.461 248.144089 2.347 249.126968 1.803 249.152405 1.199 250.130264 0.379 250.159744 1.624 251.1091 0.372 251.143219 5.452 252.139481 0.687 252.175293 0.627 253.122437 1.433 253.157639 0.607 254.153961 0.569 255.137161 0.593 259.134491 1.64 261.127716 1.016 261.153961 0.376 262.123383 0.659 262.158478 0.665 263.132721 1.054 264.113983 0.627 264.139404 1.137 264.17511 4.074 265.122101 1.556 266.154266 1.39 267.135376 0.428 267.162933 0.611 268.170898 0.396 269.154083 1.104 270.15155 0.432 270.185638 1.234 271.13327 0.442 274.159515 1.789 277.146393 0.433 278.155701 0.622 279.138641 3.955 280.134369 0.702 280.169952 3.301 281.15448 0.631 282.186646 0.694 283.169006 0.445 284.165558 0.524 291.164551 0.399 292.170105 4.976 294.150116 0.436 294.185181 0.459 295.157806 0.785 296.164124 0.943 296.201874 2.059 297.148529 0.941 298.18103 2.448 306.185791 0.996 309.173065 0.45 310.181458 0.551 311.165375 0.948 324.19635 8.487 328.191376 0.56 330.206696 0.809 338.211884 0.398 342.206573 1.167 346.198151 0.414 356.222534 3.954 374.233734 1.278 388.248718 0.977 END IONS BEGIN IONS TITLE=CCMSLIB00010134383 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134383 SCANS=4659 65.032639 1.803 65.037056 2.338 149.718918 0.732 162.054184 1.298 173.525681 1.8 324.195526 1.244 356.221527 2.229 374.232513 1.056 388.248505 1.865 406.258362 2.665 567.305969 1.34 585.316528 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134384 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134384 SCANS=4660 55.017822 1.042 56.049492 1.18 58.065125 13.659 59.049137 1.055 67.054153 1.266 70.065155 0.407 71.049072 7.647 72.080719 2.282 75.044014 10.337 79.054199 1.487 81.033318 0.601 81.069748 1.003 82.065094 0.402 83.049156 0.789 84.080765 11.362 85.028481 0.761 85.064781 1.559 87.043961 0.91 88.075638 7.036 91.054199 2.845 93.069923 1.36 94.065048 0.709 95.049156 1.39 96.080757 0.816 97.064919 1.113 98.096474 1.356 99.043793 0.403 100.076141 0.348 101.059654 2.275 105.069962 2.192 107.04921 1.519 107.085464 0.414 108.080757 1.971 109.028481 0.702 109.064812 2.223 110.096474 1.163 111.044182 1.274 113.059769 1.366 114.091385 0.879 115.054756 0.585 117.069962 3.285 119.049309 0.617 119.085678 1.597 120.044472 12.344 121.064873 1.694 121.101036 0.51 122.09639 1.133 123.044182 0.869 123.080605 1.15 125.059799 1.779 128.062378 0.609 129.069962 11.969 131.049088 0.35 131.085632 10.499 131.097 0.39 133.065079 0.477 133.101196 1.175 134.096634 1.006 135.044174 0.404 135.080536 1.152 137.05983 3.604 138.055038 1.836 139.038986 0.516 139.075607 0.416 141.054886 1.373 141.070129 2.398 142.077927 0.482 143.070831 0.716 143.085663 3.634 144.044464 1.063 145.065033 1.099 145.088379 0.5 145.101379 1.266 146.096756 0.862 147.080582 1.795 148.112305 1.589 149.059708 0.57 149.096237 0.401 151.075485 1.417 153.054825 1.131 153.070251 0.873 155.071442 0.418 155.085632 7.584 156.093765 0.708 157.064713 1.092 157.101288 13.061 158.096344 0.995 159.080582 2.047 159.117004 5.511 160.112244 1.005 161.060074 1.308 161.096329 6.402 162.023193 0.79 162.055084 100.0 162.08696 0.698 163.076385 0.562 165.070496 1.175 167.070282 1.515 167.085922 5.227 169.065292 0.416 169.08696 0.345 169.10144 4.477 170.096039 0.395 171.080963 1.898 171.117188 1.179 172.112686 1.53 173.096481 1.763 173.120026 0.644 173.523193 0.979 173.528366 0.854 174.09166 0.351 174.128006 5.456 175.075653 0.561 175.111816 0.608 175.136017 0.942 176.070892 0.726 176.107422 0.444 176.143753 0.752 177.091446 0.487 178.078506 0.905 178.122971 0.82 179.085815 3.375 180.066132 0.496 180.10466 0.372 181.06488 0.485 181.087784 0.489 181.101639 5.033 182.096634 0.914 183.080658 1.471 183.117188 1.644 184.112411 0.969 185.096527 2.44 185.120026 1.423 186.128311 0.98 187.075272 0.512 187.112091 1.873 188.107224 0.492 188.142654 0.454 189.091019 0.529 190.122192 0.356 191.085861 3.147 191.130295 0.534 192.094101 0.677 192.138733 0.569 193.081528 0.448 193.101639 9.411 195.080688 1.421 195.117065 4.906 196.112427 1.394 197.096405 2.122 197.133575 0.384 198.127945 3.201 199.112122 2.665 199.134567 0.502 200.143784 1.404 201.091385 0.818 201.150131 0.38 202.079086 0.51 202.159409 1.351 203.085388 1.287 203.105957 0.406 204.093842 4.321 205.101532 5.262 206.115036 1.547 206.15451 0.927 207.081848 0.408 207.117264 5.838 208.088821 0.432 209.096405 2.77 209.132858 7.137 210.105255 0.402 210.128159 15.246 211.112183 2.736 211.136078 1.652 212.143829 12.536 213.092026 0.477 213.127899 0.784 213.151733 1.978 214.122849 0.377 214.159729 0.912 215.106781 0.577 216.139343 0.362 217.101852 1.378 218.110748 0.434 219.07869 0.489 219.117279 22.145 221.096542 3.761 221.13298 7.766 222.103729 0.666 222.12851 0.723 223.112213 4.422 223.150436 0.464 224.143768 0.759 225.090515 0.562 225.127823 2.855 226.158768 0.37 227.107056 2.444 227.143936 0.609 228.138062 0.564 229.101685 2.494 229.12352 0.717 230.155197 0.411 231.117371 2.084 232.088577 1.243 233.095551 0.385 233.133591 0.526 234.104538 0.371 235.112183 2.757 235.13533 0.372 236.1194 0.601 236.143814 1.363 237.127808 10.38 237.149933 0.523 238.123734 1.125 238.159439 1.772 239.106812 1.244 239.143188 1.803 240.138809 0.43 241.122849 0.774 241.159134 1.071 242.154556 2.157 243.13858 0.509 244.17038 0.818 246.10405 0.405 246.128876 0.476 247.112244 12.541 248.118759 0.404 248.143829 2.776 249.127701 4.366 249.152405 0.463 250.12825 0.522 250.159622 2.102 251.108948 0.539 251.143433 11.418 252.17482 0.552 253.122604 3.025 253.15863 1.879 255.138702 1.066 259.133423 2.486 261.12738 1.915 261.152802 0.524 262.159943 0.775 263.137939 1.206 264.114075 0.512 264.139984 0.761 264.17514 4.658 265.122681 4.009 265.151825 0.367 266.154541 1.347 267.138275 1.299 267.163788 0.507 269.154114 3.277 270.185699 1.547 271.133026 1.194 274.15976 2.879 277.14566 0.425 279.138489 14.87 280.136871 0.369 280.170227 6.052 281.154083 2.867 282.18634 0.665 283.169373 1.514 284.165527 0.354 291.16214 0.362 292.170319 13.155 293.154053 0.749 294.185547 0.718 295.158997 1.462 296.164886 0.62 296.201721 3.998 297.148926 3.45 298.180817 5.007 299.165619 0.544 306.185913 3.545 309.173187 0.807 310.181122 1.078 311.164948 4.809 312.19577 0.513 313.180847 0.645 316.191284 0.812 324.196442 36.941002 327.184601 0.701 328.189301 0.377 328.227966 1.133 329.175293 1.185 330.207031 2.911 338.212219 2.304 342.206909 3.492 343.191162 1.046 346.199951 0.383 356.222504 22.499001 370.238007 1.077 374.233093 7.155 374.286957 0.398 388.24884 9.912 406.259033 2.89 424.269684 1.104 503.252869 0.737 535.279602 1.621 567.302307 0.55 585.315796 1.412 END IONS BEGIN IONS TITLE=CCMSLIB00010134385 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134385 SCANS=4661 47.049175 0.612 53.038616 0.754 55.017864 1.648 55.054195 1.059 56.049442 2.511 58.065098 14.326 59.049065 1.085 60.044338 0.493 65.038559 1.364 67.054161 3.0 69.033394 0.525 70.065025 0.594 71.049065 11.44 72.080696 2.563 75.043991 11.986 79.054153 4.369 81.03344 1.765 81.069832 1.786 82.065086 1.331 83.04911 1.504 84.080727 13.071 85.028336 1.254 85.064728 1.872 87.044083 1.397 88.07563 5.247 91.054184 10.081 92.049461 2.327 93.033417 0.505 93.06987 2.416 94.065155 0.767 95.049057 3.462 95.085274 0.441 96.080727 0.899 97.064835 1.867 98.096344 1.758 99.044037 0.524 101.059677 3.287 103.054329 1.091 105.069878 5.479 107.049149 2.583 107.08535 0.625 108.080811 3.439 109.028404 1.877 109.064827 3.005 110.096367 1.265 111.044022 2.088 113.059708 2.525 114.091492 0.841 115.054329 2.296 116.049736 0.521 116.06208 0.676 117.060555 0.409 117.069954 7.487 119.04924 1.008 119.085602 2.756 120.044449 27.243999 120.080734 0.39 121.028419 0.504 121.064827 2.94 121.100861 0.423 122.096428 1.711 123.044083 2.064 123.080475 1.608 125.059677 2.629 128.062119 4.399 129.069885 24.250999 130.077682 0.642 131.049286 0.765 131.073776 0.432 131.085602 14.923 132.080994 0.429 133.065018 1.069 133.101349 1.416 134.096542 1.877 135.043961 0.6 135.080521 2.026 136.112366 0.65 137.059875 3.488 138.055237 1.144 139.039154 0.438 139.075485 0.592 141.055191 0.845 141.070007 6.474 142.077698 3.022 143.071457 0.821 143.085663 7.444 144.04451 5.248 144.080719 1.058 145.064911 2.607 145.088669 1.325 145.10144 2.077 146.073563 0.385 146.096512 2.326 147.080643 2.298 147.104416 0.794 148.112091 2.645 149.059952 0.813 149.096161 0.715 151.075424 1.236 152.062927 0.514 153.054764 1.41 153.069901 3.149 154.077713 1.678 155.072372 0.389 155.085617 13.996 156.080414 0.397 156.093567 1.871 157.064987 1.852 157.101257 15.262 158.072617 0.609 158.096573 3.006 159.080643 3.976 159.103836 0.683 159.116943 4.239 160.08876 0.397 160.112213 2.086 161.059906 1.498 161.096268 7.446 161.119827 0.395 162.023392 0.749 162.055069 100.0 162.087738 0.817 162.127869 0.496 163.075699 0.605 164.107208 0.397 165.070129 5.122 166.077972 1.716 167.071136 1.143 167.085846 11.175 167.102402 0.373 168.080582 0.415 168.094055 1.006 169.06543 0.961 169.10144 6.829 170.096664 0.864 171.080582 2.889 171.103775 0.494 171.117172 1.496 172.088318 0.516 172.112305 2.317 173.096207 2.466 173.120346 1.511 173.531174 0.602 174.091721 0.806 174.12796 6.813 175.075211 0.765 175.112457 0.662 175.136215 1.453 176.070663 0.543 176.107498 0.579 176.143768 0.762 177.091476 0.509 178.078094 4.897 178.123123 0.525 179.06778 0.396 179.085846 7.551 180.093948 2.958 181.064697 1.0 181.088196 1.053 181.101517 8.353 182.072937 0.405 182.096802 1.921 183.08075 2.463 183.117371 2.336 184.088379 0.563 184.112244 1.826 185.096481 2.82 185.119934 1.67 186.128204 2.253 187.075317 0.643 187.112122 2.553 188.10704 0.526 188.143784 0.562 189.07045 0.713 189.090912 0.497 189.127472 0.394 190.078201 1.872 190.122696 0.815 191.0858 7.135 191.105301 0.382 191.130264 0.517 192.093842 2.864 192.138687 0.746 193.068619 0.415 193.101593 14.428 194.109695 1.165 195.080841 2.812 195.117172 6.653 196.08902 0.906 196.112396 2.364 197.096344 3.029 197.119614 0.965 198.128036 3.599 199.075958 0.475 199.111969 2.809 199.13501 0.748 200.106934 0.436 200.143799 2.061 201.091415 0.795 201.150314 0.415 202.078171 2.107 202.123062 0.479 202.159164 1.589 203.085922 4.837 203.106949 0.394 204.093781 12.899 204.115906 0.438 205.101486 7.312 206.07428 0.391 206.11055 2.85 206.154068 0.447 207.081085 1.196 207.117203 5.494 208.088562 1.578 208.111374 0.772 209.096329 3.527 209.132843 5.481 210.10405 1.114 210.128052 10.643 211.075546 0.437 211.112137 3.005 211.136017 2.916 212.143768 11.437 213.091644 0.646 213.128036 0.543 213.151779 3.038 214.123444 0.648 214.16008 0.86 215.086029 0.578 215.107758 0.685 216.093872 1.205 217.101547 2.214 218.110138 1.283 219.079498 1.143 219.117249 20.416 220.088364 0.702 220.110077 0.449 221.096329 4.092 221.132797 5.513 222.104172 1.643 222.128479 2.038 223.076447 0.367 223.112137 4.184 223.135895 0.489 224.143845 1.708 225.091309 0.516 225.127548 2.462 225.151566 0.407 226.123672 0.631 226.159744 0.421 227.107117 1.62 228.094193 0.701 228.138199 0.689 229.101395 3.711 229.123734 0.479 230.109543 0.499 230.154739 0.379 231.081161 0.585 231.117477 1.572 232.088821 1.99 232.111465 0.425 233.095688 0.759 234.103439 0.928 234.128708 0.874 235.112015 2.244 235.136795 1.194 236.119476 1.704 236.144165 2.656 237.127747 6.441 237.151688 0.845 238.099915 0.434 238.124542 0.736 238.159729 2.373 239.106705 0.778 239.142593 1.057 240.138779 0.703 241.121246 0.442 241.160645 0.505 242.154633 0.916 244.170242 0.623 245.120758 0.619 246.103745 1.043 246.129257 0.807 247.112259 7.441 248.118561 0.461 248.144089 2.347 249.126968 1.803 249.152405 1.199 250.130264 0.379 250.159744 1.624 251.1091 0.372 251.143219 5.452 252.139481 0.687 252.175293 0.627 253.122437 1.433 253.157639 0.607 254.153961 0.569 255.137161 0.593 259.134491 1.64 261.127716 1.016 261.153961 0.376 262.123383 0.659 262.158478 0.665 263.132721 1.054 264.113983 0.627 264.139404 1.137 264.17511 4.074 265.122101 1.556 266.154266 1.39 267.135376 0.428 267.162933 0.611 268.170898 0.396 269.154083 1.104 270.15155 0.432 270.185638 1.234 271.13327 0.442 274.159515 1.789 277.146393 0.433 278.155701 0.622 279.138641 3.955 280.134369 0.702 280.169952 3.301 281.15448 0.631 282.186646 0.694 283.169006 0.445 284.165558 0.524 291.164551 0.399 292.170105 4.976 294.150116 0.436 294.185181 0.459 295.157806 0.785 296.164124 0.943 296.201874 2.059 297.148529 0.941 298.18103 2.448 306.185791 0.996 309.173065 0.45 310.181458 0.551 311.165375 0.948 324.19635 8.487 328.191376 0.56 330.206696 0.809 338.211884 0.398 342.206573 1.167 346.198151 0.414 356.222534 3.954 374.233734 1.278 388.248718 0.977 END IONS BEGIN IONS TITLE=CCMSLIB00010134386 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134386 SCANS=4662 65.032639 1.803 65.037056 2.338 149.718918 0.732 162.054184 1.298 173.525162 1.8 324.195526 1.244 356.221527 2.229 374.232513 1.056 388.248505 1.865 406.258362 2.665 567.305969 1.34 585.316467 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134387 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-BAERZWJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134387 SCANS=4663 55.017822 1.042 56.049492 1.18 58.065128 13.659 59.049137 1.055 67.054153 1.266 70.065155 0.407 71.049072 7.647 72.080719 2.282 75.044014 10.337 79.054199 1.487 81.033318 0.601 81.069748 1.003 82.065094 0.402 83.049156 0.789 84.080765 11.362 85.028481 0.761 85.064781 1.559 87.043961 0.91 88.075638 7.036 91.054199 2.845 93.069923 1.36 94.065048 0.709 95.049156 1.39 96.080757 0.816 97.064919 1.113 98.096474 1.356 99.043793 0.403 100.076141 0.348 101.059654 2.275 105.069962 2.192 107.04921 1.519 107.085464 0.414 108.080757 1.971 109.028481 0.702 109.064812 2.223 110.096474 1.163 111.044182 1.274 113.059769 1.366 114.091385 0.879 115.054756 0.585 117.069962 3.285 119.049309 0.617 119.085678 1.597 120.044487 12.344 121.064873 1.694 121.101036 0.51 122.09639 1.133 123.044182 0.869 123.080605 1.15 125.059799 1.779 128.062378 0.609 129.069962 11.969 131.049088 0.35 131.085632 10.499 131.097 0.39 133.065079 0.477 133.101196 1.175 134.096634 1.006 135.044174 0.404 135.080536 1.152 137.05983 3.604 138.055038 1.836 139.038986 0.516 139.075607 0.416 141.054886 1.373 141.070129 2.398 142.077927 0.482 143.070831 0.716 143.085663 3.634 144.044464 1.063 145.065033 1.099 145.088379 0.5 145.101379 1.266 146.096756 0.862 147.080582 1.795 148.112305 1.589 149.059708 0.57 149.096237 0.401 151.075485 1.417 153.054825 1.131 153.070251 0.873 155.071442 0.418 155.085632 7.584 156.093765 0.708 157.064713 1.092 157.101288 13.061 158.096344 0.995 159.080582 2.047 159.117004 5.511 160.112244 1.005 161.060074 1.308 161.096329 6.402 162.023193 0.79 162.055099 100.0 162.08696 0.698 163.076385 0.562 165.070496 1.175 167.070282 1.515 167.085922 5.227 169.065292 0.416 169.08696 0.345 169.10144 4.477 170.096039 0.395 171.080963 1.898 171.117188 1.179 172.112686 1.53 173.096481 1.763 173.120026 0.644 173.523193 0.979 174.09166 0.351 174.128006 5.456 175.075653 0.561 175.111816 0.608 175.136017 0.942 176.070892 0.726 176.107422 0.444 176.143753 0.752 177.091446 0.487 178.078506 0.905 178.122971 0.82 179.085815 3.375 180.066132 0.496 180.10466 0.372 181.06488 0.485 181.087784 0.489 181.101639 5.033 182.096634 0.914 183.080658 1.471 183.117188 1.644 184.112411 0.969 185.096527 2.44 185.120026 1.423 186.128311 0.98 187.075272 0.512 187.112091 1.873 188.107224 0.492 188.142654 0.454 189.091019 0.529 190.122192 0.356 191.085861 3.147 191.130295 0.534 192.094101 0.677 192.138733 0.569 193.081528 0.448 193.101639 9.411 195.080688 1.421 195.117065 4.906 196.112427 1.394 197.096405 2.122 197.133575 0.384 198.127945 3.201 199.112122 2.665 199.134567 0.502 200.143784 1.404 201.091385 0.818 201.150131 0.38 202.079086 0.51 202.159409 1.351 203.085388 1.287 203.105957 0.406 204.093842 4.321 205.101532 5.262 206.115036 1.547 206.15451 0.927 207.081848 0.408 207.117264 5.838 208.088821 0.432 209.096405 2.77 209.132858 7.137 210.105255 0.402 210.128159 15.246 211.112183 2.736 211.136078 1.652 212.143845 12.536 213.092026 0.477 213.127899 0.784 213.151733 1.978 214.122849 0.377 214.159729 0.912 215.106781 0.577 216.139343 0.362 217.101852 1.378 218.110748 0.434 219.07869 0.489 219.117279 22.145 221.096542 3.761 221.13298 7.766 222.103729 0.666 222.12851 0.723 223.112213 4.422 223.150436 0.464 224.143768 0.759 225.090515 0.562 225.127823 2.855 226.158768 0.37 227.107056 2.444 227.143936 0.609 228.138062 0.564 229.101685 2.494 229.12352 0.717 230.155197 0.411 231.117371 2.084 232.088577 1.243 233.095551 0.385 233.133591 0.526 234.104538 0.371 235.112183 2.757 235.13533 0.372 236.1194 0.601 236.143814 1.363 237.127808 10.38 237.149933 0.523 238.123734 1.125 238.159439 1.772 239.106812 1.244 239.143188 1.803 240.138809 0.43 241.122849 0.774 241.159134 1.071 242.154556 2.157 243.13858 0.509 244.17038 0.818 246.10405 0.405 246.128876 0.476 247.112244 12.541 248.118759 0.404 248.143829 2.776 249.127701 4.366 249.152405 0.463 250.12825 0.522 250.159622 2.102 251.108948 0.539 251.143433 11.418 252.17482 0.552 253.122604 3.025 253.15863 1.879 255.138702 1.066 259.133423 2.486 261.12738 1.915 261.152802 0.524 262.159943 0.775 263.137939 1.206 264.114075 0.512 264.139984 0.761 264.17514 4.658 265.122681 4.009 265.151825 0.367 266.154541 1.347 267.138275 1.299 267.163788 0.507 269.154114 3.277 270.185699 1.547 271.133026 1.194 274.15976 2.879 277.14566 0.425 279.13855 14.87 280.136871 0.369 280.170227 6.052 281.154083 2.867 282.18634 0.665 283.169373 1.514 284.165527 0.354 291.16214 0.362 292.170349 13.155 293.154053 0.749 294.185547 0.718 295.158997 1.462 296.164886 0.62 296.201721 3.998 297.148926 3.45 298.180817 5.007 299.165619 0.544 306.185913 3.545 309.173187 0.807 310.181122 1.078 311.164948 4.809 312.19577 0.513 313.180847 0.645 316.191284 0.812 324.196442 36.941002 327.184601 0.701 328.189301 0.377 328.227966 1.133 329.175293 1.185 330.207031 2.911 338.212219 2.304 342.206909 3.492 343.191162 1.046 346.199951 0.383 356.222504 22.499001 370.238007 1.077 374.233093 7.155 374.286957 0.398 388.24884 9.912 406.259033 2.89 424.269684 1.104 503.252869 0.737 535.279602 1.621 567.302307 0.55 585.315796 1.412 END IONS BEGIN IONS TITLE=CCMSLIB00010134388 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134388 SCANS=4664 42.033707 1.854 43.041531 0.315 56.049274 0.484 58.061279 0.897 58.064842 100.0 58.068836 2.663 58.072102 0.904 58.074814 0.228 149.713715 0.215 149.716553 0.367 149.720963 0.083 173.522217 0.176 173.524887 0.236 173.529999 0.159 211.086517 0.214 296.139435 34.544998 296.218719 0.269 END IONS BEGIN IONS TITLE=CCMSLIB00010134389 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134389 SCANS=4665 42.033707 1.854 43.041531 0.315 56.049274 0.484 58.061279 0.897 58.064842 100.0 58.068836 2.663 58.072102 0.904 58.074814 0.228 149.716995 0.331 173.525192 0.236 173.529999 0.159 211.086517 0.214 296.139435 34.544998 296.218719 0.269 END IONS BEGIN IONS TITLE=CCMSLIB00010134390 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134390 SCANS=4666 58.064968 100.0 58.068474 2.147 173.529999 1.827 END IONS BEGIN IONS TITLE=CCMSLIB00010134391 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134391 SCANS=4667 42.033726 1.854 43.041531 0.315 56.049274 0.484 58.064899 100.0 58.069981 2.155 58.073639 0.481 58.075661 0.228 149.716995 0.331 173.525192 0.236 211.086517 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010134392 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134392 SCANS=4668 42.033649 0.416 58.06126 1.013 58.064789 100.0 58.06834 3.124 58.069916 2.191 58.071651 1.349 58.073875 0.308 296.139374 51.542999 296.218719 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010134393 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134393 SCANS=4669 42.033657 0.392 58.061291 1.163 58.064808 100.0 58.068333 3.453 58.071701 1.065 296.139709 13.23 END IONS BEGIN IONS TITLE=CCMSLIB00010134394 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134394 SCANS=4670 42.033726 1.854 43.041531 0.315 56.049274 0.484 58.064896 100.0 58.068386 1.673 58.070129 2.155 58.071682 1.012 58.073639 0.481 58.075661 0.228 149.716995 0.331 173.525192 0.236 211.086517 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010134395 PEPMASS=296.139 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=MCE-DRUG NAME=PJ34 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 INCHI=InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) INCHIAUX=UYJZZVDLGDDTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134395 SCANS=4671 42.033657 0.392 58.061291 1.163 58.064781 100.0 58.068325 3.453 58.069908 2.554 58.071701 1.065 58.073669 0.392 296.139648 13.23 END IONS BEGIN IONS TITLE=CCMSLIB00010134396 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apratastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 INCHIAUX=MAVDNGWEBZTACC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134396 SCANS=4672 41.038597 1.246 42.033871 4.815 43.017723 0.259 43.054295 0.171 44.979374 2.135 46.995022 0.857 50.015198 0.14 51.022938 1.955 52.030781 0.185 53.001965 0.478 53.03857 2.102 54.033817 0.722 55.01762 1.035 55.054199 0.784 56.049465 0.483 58.065132 0.138 58.994961 3.078 60.002792 1.319 61.01067 0.145 63.022884 0.802 65.038513 8.553 67.041603 0.177 67.054161 0.464 68.049377 1.193 69.033226 2.097 69.069534 0.344 70.064987 1.641 70.994904 0.493 71.072868 0.195 73.01059 0.331 77.038483 5.53 78.046341 4.335 79.054024 5.437 80.049393 5.22 81.033127 0.421 81.057228 4.696 82.06501 0.786 83.048943 0.252 84.080704 0.533 85.010551 0.447 87.026207 1.796 88.021179 0.276 89.038521 0.327 91.054123 23.790001 91.056725 0.348 93.069763 1.142 94.064972 0.46 95.049011 5.446 95.072563 0.506 96.080658 19.746 96.083611 0.212 100.021423 1.798 101.029205 0.31 101.042015 0.302 102.03698 1.028 102.046333 0.296 103.054085 3.305 104.061935 5.854 105.044594 0.913 105.069641 3.683 107.04892 0.682 107.085365 4.334 109.028198 4.442 109.06469 0.503 111.043831 2.537 114.037102 13.611 114.03923 0.219 115.04493 0.371 115.054047 3.365 116.06179 0.863 117.069717 2.8 119.048805 0.915 119.060326 0.184 119.085304 59.866001 119.08754 0.757 119.090385 0.453 119.094208 0.437 119.100349 0.546 119.104584 0.322 121.039436 2.556 121.064575 0.169 128.052673 3.524 129.060471 100.0 129.064423 0.936 129.067902 0.472 129.070145 0.871 129.077789 0.962 129.082535 0.66 130.068298 2.08 131.048843 0.36 132.056915 0.29 133.064362 0.736 135.080124 2.632 141.000198 0.522 144.047363 0.808 144.05687 6.9 147.065292 0.269 149.713455 0.276 149.71611 0.898 156.995346 4.364 160.051834 0.581 173.07399 0.281 173.52063 0.372 173.524323 0.452 173.531586 0.282 201.102478 0.322 209.026627 1.178 225.021698 8.65 229.09668 0.682 243.031998 0.459 281.137512 0.282 354.082611 27.382 415.099182 1.24 415.211517 0.466 END IONS BEGIN IONS TITLE=CCMSLIB00010134397 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apratastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 INCHIAUX=MAVDNGWEBZTACC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134397 SCANS=4673 41.038452 0.488 43.017723 0.414 53.001965 0.763 53.03841 0.653 55.01762 1.653 55.05415 0.565 58.994827 0.558 65.038307 1.92 68.049179 0.552 69.033226 3.35 69.069534 0.549 70.064812 2.06 77.038078 0.506 79.053902 8.684 81.033127 0.672 82.064873 0.67 83.048943 0.403 87.026115 0.808 88.021179 0.44 91.053917 5.874 94.064804 0.734 95.048828 2.829 95.072563 0.809 96.080475 17.252001 100.021278 1.335 101.029205 0.495 101.042015 0.482 102.036858 1.641 103.053978 5.017 104.061806 0.635 105.044418 0.536 105.069611 5.882 107.04892 1.09 107.085274 5.055 109.028198 7.095 111.043831 4.052 114.036964 5.833 115.053993 5.374 116.06179 1.378 117.069542 1.134 119.048805 1.462 119.085106 53.102001 119.094208 0.699 119.100349 0.871 119.104584 0.515 121.039436 4.083 128.052567 5.629 129.060272 100.0 129.070145 1.391 129.077789 1.537 129.082535 1.054 130.068115 3.153 131.048843 0.575 132.056915 0.463 133.064362 1.175 135.080063 4.205 141.000168 0.834 144.04718 1.29 144.056885 11.021 147.065292 0.429 156.995346 6.97 160.051834 0.929 173.07399 0.45 173.52034 0.594 173.531586 0.45 201.102478 0.515 209.026413 1.882 225.021591 2.817 229.09668 1.09 243.031738 0.733 281.137512 0.451 354.082611 43.737999 415.099182 1.981 415.211517 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010134398 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apratastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 INCHIAUX=MAVDNGWEBZTACC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134398 SCANS=4674 41.038452 0.501 43.017723 0.425 53.001965 0.782 53.03841 0.67 55.01762 1.695 55.05415 0.579 58.994827 0.572 65.038307 1.969 68.049179 0.566 69.033226 3.436 69.069534 0.563 70.064812 2.113 77.038078 0.519 79.053902 8.907 81.033127 0.69 82.064873 0.688 83.048943 0.414 87.026115 0.829 88.021179 0.451 91.053917 6.024 94.064804 0.753 95.048828 2.902 95.072563 0.83 96.080475 17.694 100.021278 1.37 101.029205 0.508 101.042015 0.495 102.036858 1.683 103.053978 5.146 104.061806 0.651 105.044418 0.55 105.069611 6.033 107.04892 1.118 107.085274 5.185 109.028198 7.277 111.043831 4.156 114.036964 5.982 115.053993 5.512 116.06179 1.413 117.069542 1.163 119.048805 1.499 119.085274 43.441002 119.093437 0.717 121.039436 4.188 128.052628 5.773 129.060425 100.0 129.06958 1.14 129.07811 0.881 129.082413 0.721 130.068298 2.776 131.048843 0.59 132.056915 0.475 133.064484 1.15 135.080444 1.136 141.000168 0.855 144.056854 11.304 156.995346 7.149 160.051834 0.952 173.52034 0.61 201.102478 0.528 225.021957 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010134399 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apratastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 INCHIAUX=MAVDNGWEBZTACC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134399 SCANS=4675 119.08503 100.0 119.094795 1.201 119.100449 1.708 128.052444 1.584 129.060181 89.318001 129.070541 1.264 130.068054 4.464 133.06427 2.303 135.080002 6.864 144.04715 1.704 147.065552 0.841 173.07399 0.881 173.531586 0.881 209.026352 2.329 225.0215 1.378 229.096741 2.136 281.137512 0.884 354.082611 85.714996 415.099182 3.883 415.211517 1.458 END IONS BEGIN IONS TITLE=CCMSLIB00010134400 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apratastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 INCHIAUX=MAVDNGWEBZTACC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134400 SCANS=4676 119.085045 53.102001 119.094467 0.66 119.100235 0.754 119.104584 0.515 128.052429 2.075 129.060181 100.0 129.070419 1.391 129.077606 1.537 129.082626 1.054 130.068008 3.153 133.064301 0.871 135.080017 4.205 144.047211 1.29 144.057327 0.699 147.065018 0.429 209.026443 1.882 225.0215 2.817 229.096619 1.02 243.031738 0.733 354.082642 28.996 END IONS BEGIN IONS TITLE=CCMSLIB00010134401 PEPMASS=468.081 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=MCE-DRUG NAME=SX-682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1 INCHI=InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28) INCHIAUX=SDUDZBCEHIZMFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134401 SCANS=4677 45.014267 0.251 52.030773 0.527 53.038536 0.594 57.013477 6.949 59.029114 2.706 63.022865 4.681 68.994568 34.675999 70.028694 0.84 77.03846 0.321 78.04631 7.95 79.054115 0.916 81.013466 0.26 83.029053 38.007999 83.031258 0.498 84.032364 0.298 85.025406 0.411 89.038475 5.632 89.059731 0.605 95.023842 0.41 95.049057 0.396 96.007919 0.257 104.042702 0.667 106.041191 1.129 109.025459 1.907 109.044708 52.540001 109.04673 0.532 109.049072 0.569 110.04805 0.566 111.001007 1.102 111.047623 0.49 111.985123 0.641 113.039482 0.312 115.034859 3.205 122.03994 2.39 127.035141 0.584 132.037598 0.308 135.041061 5.704 138.996048 1.131 146.039932 1.902 148.055527 1.174 149.716248 2.138 149.718506 0.516 153.05162 2.052 154.039825 0.295 163.066193 0.305 164.050537 1.079 168.067947 0.472 173.029129 0.235 173.051086 0.652 173.518295 0.668 173.520889 0.242 173.523697 0.979 173.526276 0.925 174.037231 0.43 175.036514 100.0 175.045532 0.703 176.039902 1.225 176.050919 0.818 181.022873 1.078 185.064285 0.437 189.045944 0.928 191.061447 4.5 200.031525 0.523 201.032837 0.576 201.048264 0.475 205.022888 0.249 216.057037 1.43 217.057938 0.327 218.042221 0.605 218.046082 1.388 218.065979 0.315 219.04361 35.495998 219.049332 0.648 232.033951 1.1 237.054169 3.158 253.057846 0.443 269.053406 0.262 270.054352 0.367 279.055084 0.71 329.037018 0.256 390.085907 0.676 417.08847 0.259 418.098724 0.3 424.073547 7.239 425.076569 0.514 450.069946 4.972 END IONS BEGIN IONS TITLE=CCMSLIB00010134402 PEPMASS=468.081 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=MCE-DRUG NAME=SX-682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1 INCHI=InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28) INCHIAUX=SDUDZBCEHIZMFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134402 SCANS=4678 70.02874 1.989 83.029205 1.87 89.059731 1.433 109.044876 18.150999 111.001038 2.607 111.985275 1.517 122.040047 3.421 135.041138 1.691 138.996094 2.677 146.040253 2.953 148.055618 2.605 149.715897 1.985 153.051712 2.654 164.050598 1.368 173.051544 1.544 173.518295 1.58 173.526367 2.188 175.036606 100.0 176.039993 1.633 176.051346 1.745 181.022858 2.551 189.046295 1.699 191.061539 5.769 201.048264 1.125 216.05722 2.992 218.045303 3.285 219.043777 59.595001 237.054169 7.475 279.055756 1.252 424.073547 17.129999 425.076569 1.217 450.070007 11.766 END IONS BEGIN IONS TITLE=CCMSLIB00010134403 PEPMASS=468.081 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=MCE-DRUG NAME=SX-682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1 INCHI=InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28) INCHIAUX=SDUDZBCEHIZMFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134403 SCANS=4679 70.02874 1.989 83.029205 1.87 109.044876 18.150999 111.001038 2.607 111.985275 1.517 122.040047 3.421 135.041138 1.691 146.040253 2.953 148.055618 2.605 153.051712 2.654 164.050598 1.368 173.051544 1.544 173.518295 1.58 175.036774 100.0 176.051346 1.745 181.022858 2.551 189.046295 1.699 191.061554 5.769 218.045303 3.285 219.043945 59.595001 237.054428 7.475 279.055756 1.252 END IONS BEGIN IONS TITLE=CCMSLIB00010134404 PEPMASS=468.081 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=MCE-DRUG NAME=SX-682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1 INCHI=InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28) INCHIAUX=SDUDZBCEHIZMFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134404 SCANS=4680 89.059731 1.643 138.996094 3.07 173.526367 2.509 175.036499 100.0 176.039993 1.872 191.061523 4.204 201.048264 1.289 216.05722 3.431 219.04361 33.056999 237.054138 3.901 424.072968 8.59 450.069489 13.359 END IONS BEGIN IONS TITLE=CCMSLIB00010134405 PEPMASS=468.081 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=MCE-DRUG NAME=SX-682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1 INCHI=InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28) INCHIAUX=SDUDZBCEHIZMFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134405 SCANS=4681 149.715897 11.589 175.036179 86.543999 219.043121 47.108002 237.053757 24.889999 424.073822 100.0 425.076569 7.105 450.070526 68.684998 END IONS BEGIN IONS TITLE=CCMSLIB00010134406 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134406 SCANS=4682 44.013103 1.086 57.683197 2.227 65.038475 1.578 76.018028 1.752 78.033798 0.773 90.033775 0.89 92.049377 2.915 94.028671 2.252 95.049004 0.865 104.036758 0.768 105.044601 1.067 109.044739 0.817 112.039192 28.080999 115.054115 2.058 118.052444 1.268 119.060181 3.174 120.044266 1.346 128.04953 0.945 130.039932 1.172 130.052414 2.4 132.055374 2.25 134.047348 5.252 140.049393 1.07 142.065094 1.029 144.055557 0.755 145.025787 1.57 145.063232 6.325 146.059875 0.933 146.07106 7.094 148.050446 1.808 149.701584 1.245 149.710342 1.36 149.713562 5.441 149.716461 6.086 149.71965 4.187 149.723633 1.11 149.726913 1.891 155.060318 0.979 159.04158 1.843 160.075607 2.826 164.049515 0.823 167.041245 1.993 167.060303 0.729 168.068359 0.794 169.075851 1.433 172.036774 1.311 173.070984 1.034 173.518814 2.599 173.52179 3.225 173.524628 3.44 173.528351 2.691 173.53186 1.609 179.060211 0.791 180.081009 0.72 182.040115 1.171 183.036438 24.253 185.044769 2.334 186.052475 8.429 190.040909 1.871 191.060135 0.812 192.068146 0.955 193.044388 6.943 193.075943 0.889 194.051941 1.613 194.05983 0.712 194.070999 0.776 201.050888 0.915 204.055832 0.735 205.076157 0.971 206.040253 0.723 206.071243 1.165 207.056137 1.847 208.055771 1.001 209.051071 0.884 210.047363 53.202999 210.058929 1.267 211.066635 0.846 213.050934 7.188 217.057114 0.903 217.063202 0.833 218.052368 2.532 218.071411 1.883 219.079224 2.753 220.087051 9.339 221.094833 9.364 224.055756 1.096 226.046448 1.729 228.06221 0.966 230.053726 7.634 230.065445 0.871 231.060059 1.343 231.072998 1.638 238.077499 1.628 243.060455 1.462 244.068069 2.684 248.068008 3.389 257.075867 7.314 258.083649 8.009 263.080322 1.519 264.073822 3.935 268.067963 0.809 270.083893 3.311 271.079437 5.333 273.063629 2.474 274.058929 1.954 274.071564 1.239 275.066742 4.792 275.070282 2.15 285.094818 21.538 286.078827 0.901 286.102386 4.266 288.074463 10.274 289.082397 17.1 290.059326 0.79 290.090118 52.123001 291.085693 1.478 291.097046 6.314 292.069031 4.248 299.073212 1.158 305.100861 4.799 306.084808 1.601 307.091553 1.895 308.101379 1.745 313.089752 2.283 338.084961 2.548 339.086151 2.362 358.090729 3.173 383.112183 1.852 439.11026 1.968 459.11795 7.707 471.134827 1.972 479.124146 5.045 483.097626 3.048 499.13028 30.754 503.104828 3.732 519.135315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134407 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134407 SCANS=4683 57.683197 2.227 119.060028 3.174 130.052429 2.4 132.055313 2.25 145.063217 6.325 146.071045 7.094 148.050446 1.808 159.04126 1.797 167.041245 1.993 173.518814 2.599 173.520874 1.907 173.525909 3.24 173.52887 2.691 173.53186 1.609 186.052475 8.429 193.044388 6.943 194.051941 1.613 207.056137 1.847 210.047363 19.521999 213.050934 7.188 218.052277 2.532 220.087463 1.958 221.094757 4.328 230.053726 7.634 244.067871 2.684 248.067871 3.389 258.083191 2.6 263.080322 1.519 264.07373 3.935 270.083801 3.311 271.080048 5.333 275.070282 2.15 285.095093 15.465 286.102386 2.736 289.082794 15.066 290.090302 34.834999 291.096344 6.314 292.069031 4.248 305.100861 4.799 306.084808 1.601 307.091553 1.895 308.101379 1.745 313.089752 2.283 338.084961 2.548 339.086151 2.362 358.090729 3.173 383.112183 1.852 439.11026 1.968 459.11795 7.707 471.134827 1.972 479.124146 5.045 483.097626 3.048 499.13031 30.754 503.104828 3.732 519.135315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134408 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134408 SCANS=4684 119.060028 9.112 130.052429 6.89 132.055313 6.459 145.063217 18.156 146.071045 20.365 148.050446 5.191 159.04126 5.159 167.041245 5.721 173.520874 5.476 173.524994 8.152 173.53186 4.619 186.052475 24.197001 193.044388 19.931999 194.051941 4.632 207.056137 5.304 210.047363 56.042999 213.050934 20.635 218.052277 7.268 220.087463 5.622 221.094757 12.423 230.053726 21.914 244.067871 7.705 248.067871 9.729 258.083191 7.464 263.080322 4.362 264.07373 11.296 270.083801 9.506 271.080048 15.308 275.070282 6.171 285.095093 44.396 286.102386 7.855 289.082794 43.250999 290.090302 100.0 291.096344 18.125999 292.069031 12.194 305.100861 13.777 306.084808 4.595 307.091553 5.44 308.101379 5.011 313.089752 6.554 338.084961 7.315 339.086151 6.78 358.090729 9.108 383.112183 5.318 439.11026 5.649 459.11795 22.125 471.134827 5.661 479.124146 14.481 483.097626 8.749 499.13031 88.285004 503.104828 10.713 519.135681 12.668 END IONS BEGIN IONS TITLE=CCMSLIB00010134409 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134409 SCANS=4685 57.683197 2.227 173.519562 2.299 173.526718 3.24 173.52887 2.691 519.135315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134410 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134410 SCANS=4686 119.060181 9.112 130.052383 6.89 132.055405 6.459 145.063232 18.156 146.071014 20.343 148.050262 5.191 159.04126 5.159 167.041702 5.588 186.052567 24.197001 193.044266 19.931999 194.051941 4.632 207.056366 5.304 210.047287 56.042999 213.050766 20.176001 218.052505 6.634 221.094559 12.423 230.053574 21.914 244.067657 7.705 248.067856 9.729 258.082855 4.606 264.073608 11.296 270.08374 9.506 271.079926 15.308 275.069916 6.171 285.094727 44.396 286.102631 7.211 289.082489 43.250999 290.090149 100.0 291.096008 18.125999 292.068787 12.194 305.101471 13.777 307.091553 5.44 308.101379 5.011 313.089752 6.554 338.085114 7.315 339.085449 6.78 358.090454 9.108 439.11026 5.649 459.117157 22.125 471.134827 5.661 479.122406 14.481 483.09848 8.749 499.129089 88.285004 503.104614 10.713 519.134888 12.668 END IONS BEGIN IONS TITLE=CCMSLIB00010134411 PEPMASS=519.136 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=MCE-DRUG NAME=RAF265 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2 INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34) INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134411 SCANS=4687 57.683109 3.253 173.526718 6.8 519.135376 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134417 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134417 SCANS=4693 41.038647 2.56 43.017853 31.646999 43.054279 2.725 50.015167 0.676 51.022968 17.959 53.038609 3.496 55.017849 8.011 55.054146 0.934 57.069744 4.581 63.022957 0.508 65.038551 6.297 66.046394 1.482 67.054176 3.227 68.997124 0.567 75.022881 0.641 77.038536 51.751999 77.040588 0.814 78.046356 0.649 79.021072 3.029 79.054161 56.133999 79.056831 0.582 81.033279 1.069 81.069855 1.499 85.064598 2.593 89.038551 1.283 90.046356 1.503 91.054192 11.445 92.025696 1.57 92.061928 0.544 93.033257 2.909 93.069786 1.463 94.041313 2.392 94.065002 4.938 95.049088 42.319 95.051933 0.607 102.046394 0.704 103.054192 28.528999 104.061981 0.482 105.033478 14.938 105.044701 6.726 105.069847 57.749001 107.049088 39.764 107.051338 0.414 107.085487 4.126 108.056938 0.635 109.02829 14.648 109.064728 3.525 111.044014 3.205 115.054199 5.126 117.069862 2.722 118.041313 1.364 119.049072 0.69 120.056938 1.223 121.064812 1.568 122.036148 1.429 123.044006 17.686001 124.051842 2.134 125.059723 1.587 131.049133 0.719 133.064789 4.562 135.044006 9.418 135.055222 0.701 135.080429 60.187 135.082794 0.412 136.051788 0.381 137.059692 16.007 145.064835 0.797 147.044052 4.218 148.051727 0.409 149.059723 4.293 149.096039 0.594 149.713867 0.4 149.716507 1.403 149.718201 0.413 150.067551 6.917 151.038849 0.995 151.075378 26.799 153.054733 3.42 153.091064 4.158 161.059647 1.421 161.071014 39.308998 163.075409 100.0 165.054825 3.729 165.070068 0.451 165.091049 44.858002 167.034088 2.576 173.521698 0.596 173.523911 1.385 173.526733 0.655 173.528885 1.013 173.531342 1.101 175.075546 1.539 177.091248 8.209 179.045151 1.921 179.070328 1.428 181.049728 15.674 189.091385 1.377 191.070282 2.134 191.106827 5.242 193.08609 13.452 193.122406 41.129002 195.091324 0.578 195.101639 64.934998 204.102371 0.787 205.122498 2.516 207.101883 11.738 207.13739 0.834 209.080978 2.856 233.117615 1.492 235.133057 2.115 315.15921 4.841 325.154724 3.169 343.153595 0.827 357.169525 4.515 361.163483 1.432 403.175018 12.281 END IONS BEGIN IONS TITLE=CCMSLIB00010134418 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134418 SCANS=4694 43.017773 21.038 55.017693 2.329 55.0541 0.934 57.069744 4.581 65.038391 1.968 67.054016 1.723 77.038383 1.949 79.021072 3.029 79.053986 14.285 81.03318 1.069 85.064598 2.593 91.054108 2.631 93.033218 2.909 93.069641 1.463 94.065002 4.938 95.04895 18.181 103.054001 2.164 105.033478 2.456 105.06971 13.855 107.049004 26.823999 107.085381 1.847 109.02829 14.648 109.06459 2.29 111.044014 3.205 115.053932 1.03 117.069786 1.43 121.064827 1.568 122.036148 1.429 123.043953 17.686001 125.059914 0.969 133.064743 2.877 135.043976 9.418 135.080383 17.658001 137.059723 6.048 147.044144 4.218 149.059723 4.293 150.067566 6.917 151.075363 14.646 153.054749 3.42 153.09111 4.158 161.059418 1.358 161.071228 7.799 163.075409 100.0 165.054977 3.729 165.091095 19.426001 167.034088 2.576 173.524597 1.278 173.528885 1.013 173.531342 1.101 175.075516 1.539 177.091324 8.209 179.045151 1.921 179.070328 1.428 181.049728 15.674 189.091385 1.377 191.070282 2.134 191.106827 5.242 193.086243 6.245 193.122452 24.202 195.101761 28.297001 204.102371 0.787 205.122498 2.516 207.101883 11.738 207.13739 0.834 209.080978 2.856 233.117615 1.492 235.133057 2.115 315.15921 4.841 325.154724 3.169 343.153595 0.827 357.169525 4.515 361.163483 1.432 403.175018 12.281 END IONS BEGIN IONS TITLE=CCMSLIB00010134419 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134419 SCANS=4695 43.017746 78.429001 55.017693 8.682 55.0541 3.482 57.069721 17.08 65.038391 7.338 67.054016 6.422 77.038383 7.265 79.020996 11.294 79.053986 53.255001 81.03318 3.986 91.054108 9.809 93.033218 10.843 93.069641 5.453 94.064926 13.729 95.04895 67.777 103.054001 8.066 105.033478 9.156 105.069702 51.652 107.049004 100.0 107.085381 6.884 109.02829 54.605999 109.06459 8.539 111.044014 11.949 115.053932 3.84 117.069786 5.331 121.064827 5.847 122.036148 5.327 123.043953 65.931999 125.059914 3.612 133.064697 10.727 135.044006 35.109001 135.080414 65.829002 137.059753 22.545 147.044144 15.724 149.059814 15.436 150.067657 25.787001 151.075424 54.601002 153.054855 12.749 153.091187 4.031 161.059418 5.062 161.071243 29.075001 163.075592 38.609001 165.054962 13.901 165.091309 19.892 167.034607 3.644 173.531174 4.106 175.075516 5.737 177.091354 30.601 179.045151 7.161 179.070404 5.324 181.050003 14.849 189.091385 5.133 193.086319 5.312 193.123352 4.767 195.102005 18.238001 207.102142 7.474 END IONS BEGIN IONS TITLE=CCMSLIB00010134420 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134420 SCANS=4696 43.017773 10.176 57.069714 2.971 79.020882 1.172 85.064537 2.593 94.064964 4.938 95.049034 1.081 105.069725 0.753 107.048996 5.574 123.043869 3.917 133.064911 0.754 135.043823 1.709 135.080307 17.587 137.059647 4.591 149.059647 4.293 150.067459 4.685 151.075272 11.489 153.054581 2.091 153.09111 4.158 161.071136 0.994 163.075378 100.0 165.055008 1.84 165.091034 19.426001 167.03389 2.576 173.524597 1.278 173.528885 1.013 177.091217 1.865 179.070206 0.834 181.049667 15.674 191.070343 0.96 191.106949 5.003 193.086304 6.245 193.122528 20.867001 195.101776 28.297001 205.122589 1.761 207.101913 11.738 209.080963 2.043 233.117737 1.492 235.133438 1.397 315.160522 1.056 357.170319 2.034 403.175171 1.267 END IONS BEGIN IONS TITLE=CCMSLIB00010134421 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134421 SCANS=4697 43.017952 3.155 57.069897 1.369 79.021294 2.228 85.064667 2.16 94.065117 3.876 107.049103 1.202 123.044098 1.463 135.080582 4.885 137.059845 1.288 149.059692 1.894 150.06749 1.737 151.075348 6.314 153.091095 4.256 163.075409 100.0 165.091095 16.704 173.53157 0.905 181.049698 6.792 191.070251 2.235 191.10672 5.49 193.086075 3.125 193.12236 25.346001 195.101669 20.993 204.102371 0.824 205.122421 2.635 207.1017 5.494 207.13739 0.873 209.080978 2.991 233.117432 1.03 235.132812 2.215 315.158905 5.07 325.154724 3.318 343.153595 0.866 357.169159 4.728 361.163483 1.5 403.174988 12.862 END IONS BEGIN IONS TITLE=CCMSLIB00010134422 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134422 SCANS=4698 43.017746 78.429001 55.017693 8.682 55.0541 3.482 57.069721 17.08 65.038391 7.338 67.054016 6.422 77.038383 7.265 79.020996 11.294 79.053986 53.255001 81.03318 3.986 91.054108 9.809 93.033218 10.843 93.069641 5.453 94.064926 13.729 95.04895 67.777 103.054001 8.066 105.033478 9.156 105.069702 51.652 107.049019 100.0 107.085381 6.884 109.028297 54.605999 109.06459 8.539 111.044014 11.949 115.053932 3.84 117.069786 5.331 121.064827 5.847 122.036148 5.327 123.043968 65.931999 125.059914 3.612 133.064697 10.727 135.044052 35.109001 135.080444 65.829002 137.059753 22.545 147.044144 15.724 149.059814 15.436 150.067657 25.787001 151.075439 54.601002 153.054855 12.749 153.091187 4.031 161.059418 5.062 161.071243 29.075001 163.075577 38.609001 165.054962 13.901 165.091309 19.892 167.034607 3.644 175.075516 5.737 177.091446 30.601 179.045151 7.161 179.070404 5.324 181.050003 14.849 189.091385 5.133 193.086319 5.312 193.123352 4.767 195.102005 18.238001 207.102142 7.474 END IONS BEGIN IONS TITLE=CCMSLIB00010134423 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134423 SCANS=4699 43.017773 10.176 57.069714 2.971 79.020882 1.172 85.064537 2.593 94.064964 4.938 95.049034 1.081 105.069725 0.753 107.048996 5.574 123.043869 3.917 133.064911 0.754 135.043823 1.709 135.080307 17.587 137.059647 4.591 149.059647 4.293 150.067459 4.685 151.075272 11.489 153.054581 2.091 153.09111 4.158 161.071136 0.994 163.075378 100.0 165.055008 1.84 165.091034 19.426001 167.03389 2.576 173.528885 1.013 177.091217 1.865 179.070206 0.834 181.049698 15.674 191.070343 0.96 191.106949 5.003 193.086304 6.245 193.122543 20.867001 195.101776 28.297001 205.122589 1.761 207.101898 11.738 209.080963 2.043 233.117737 1.492 235.133438 1.397 315.160522 1.056 357.170319 2.034 403.175171 1.267 END IONS BEGIN IONS TITLE=CCMSLIB00010134424 PEPMASS=403.175 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=MCE-DRUG NAME=79558-09-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) INCHIAUX=HBBVCKCCQCQCTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134424 SCANS=4700 43.017952 3.155 57.069897 1.369 79.021294 2.228 85.064667 2.16 94.065117 3.876 107.049103 1.202 123.044098 1.463 135.080582 4.885 137.059845 1.288 149.059692 1.894 150.06749 1.737 151.075348 6.314 153.091095 4.256 163.075424 100.0 165.09111 16.704 173.531601 0.835 181.049698 6.792 191.070251 2.235 191.10672 5.49 193.086075 3.125 193.122375 25.346001 195.101715 20.993 204.102371 0.824 205.122421 2.635 207.1017 5.494 207.13739 0.873 209.080978 2.991 233.117432 1.03 235.132812 2.215 315.158905 5.07 325.154724 3.318 343.153595 0.866 357.169159 4.728 361.163483 1.5 403.174988 12.862 END IONS BEGIN IONS TITLE=CCMSLIB00010134430 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134430 SCANS=4706 41.038616 0.055 42.033848 0.118 50.015125 0.315 50.127789 0.426 50.130802 0.351 50.513523 0.172 50.51619 0.234 51.02293 0.544 55.017887 0.057 63.022865 0.224 64.01812 0.099 65.038498 9.456 66.03376 0.639 67.04155 0.201 76.018074 0.189 76.030647 0.077 77.025887 0.513 79.017731 0.188 81.033463 0.059 84.080589 1.383 89.038406 0.072 90.03373 1.015 91.054207 0.069 92.049377 3.138 95.049034 0.061 103.041565 0.055 104.036743 0.268 105.020836 0.335 106.028633 0.893 110.060104 0.056 119.049049 0.201 119.060249 0.109 120.039124 0.097 120.044289 24.457001 120.046501 0.349 120.049286 0.216 120.052597 0.178 121.052101 0.155 123.031342 0.147 132.031723 0.255 135.055145 0.224 140.049423 0.07 146.060074 0.119 147.055191 9.197 147.057938 0.112 148.039246 0.663 149.047165 0.191 149.702438 0.072 149.707138 0.076 149.710129 0.111 149.713028 0.078 149.715698 0.229 149.718323 0.07 149.725601 0.092 154.065063 0.059 159.042648 0.655 167.037186 1.387 167.060303 0.088 173.518219 0.136 173.5224 0.228 173.525375 0.208 173.529449 0.174 175.05043 0.116 179.037628 0.206 181.076035 1.044 182.083878 0.899 183.092636 0.112 187.03775 1.372 193.05246 0.117 195.091614 0.115 196.099213 0.051 197.107498 0.228 198.115433 0.262 202.003769 0.199 202.016861 0.669 202.025879 0.572 202.029312 0.193 202.046539 0.117 202.049881 0.274 202.052155 0.285 202.061127 100.0 202.069931 0.133 202.072144 0.322 202.096756 0.525 202.105667 0.721 202.11824 0.28 202.130753 0.126 203.037216 0.066 203.064316 0.154 204.04541 0.213 205.054108 0.115 217.053238 1.302 218.060913 7.159 231.069077 0.314 233.084244 21.646999 233.097656 0.066 451.164062 21.042 451.311554 0.17 END IONS BEGIN IONS TITLE=CCMSLIB00010134431 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134431 SCANS=4707 50.127789 0.426 50.130802 0.351 50.513523 0.172 50.516518 0.234 65.038467 0.303 84.080589 1.383 92.049324 0.347 119.048889 0.161 120.044273 10.72 120.052673 0.178 135.054993 0.127 146.060089 0.119 147.055191 9.197 148.039291 0.663 159.042526 0.137 167.037201 1.387 173.518219 0.136 173.522125 0.228 173.529449 0.174 175.05043 0.116 179.037628 0.206 183.092636 0.112 187.037872 1.354 193.05246 0.117 197.107819 0.228 198.115555 0.262 202.003769 0.199 202.016861 0.669 202.025879 0.572 202.061172 100.0 202.096756 0.525 202.105667 0.721 202.11824 0.28 202.130753 0.126 203.064316 0.154 204.04541 0.213 205.054108 0.115 217.053406 1.302 218.060944 7.159 231.069077 0.314 233.084381 21.646999 451.164062 21.042 451.311554 0.17 END IONS BEGIN IONS TITLE=CCMSLIB00010134432 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134432 SCANS=4708 50.513523 0.172 50.516518 0.234 65.038467 0.303 84.080551 0.705 92.049324 0.347 119.048889 0.161 120.044273 10.72 120.052673 0.178 135.054993 0.127 146.060089 0.119 147.055191 9.197 148.039291 0.663 159.042526 0.137 167.037231 1.387 173.529587 0.174 175.05043 0.116 179.037628 0.206 183.092636 0.112 187.037872 1.354 193.05246 0.117 197.107819 0.228 198.115555 0.262 202.003769 0.199 202.016891 0.669 202.025879 0.572 202.061234 100.0 202.096756 0.525 202.105667 0.721 202.11824 0.28 202.130753 0.126 203.064316 0.154 204.04541 0.213 205.054108 0.115 217.053406 1.302 218.060944 7.159 231.069077 0.314 233.084488 21.646999 END IONS BEGIN IONS TITLE=CCMSLIB00010134433 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134433 SCANS=4709 50.127777 2.025 50.13081 1.666 84.08065 3.798 167.037048 0.616 173.518219 0.647 202.061111 48.415001 233.084244 8.245 451.164093 100.0 451.311554 0.81 END IONS BEGIN IONS TITLE=CCMSLIB00010134434 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134434 SCANS=4710 50.127804 1.261 50.130791 0.828 84.080566 5.501 167.037125 1.117 173.522125 0.906 173.528458 0.465 202.016754 0.566 202.060974 100.0 233.084045 23.139999 451.164032 58.296001 END IONS BEGIN IONS TITLE=CCMSLIB00010134435 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134435 SCANS=4711 173.53006 5.516 202.061157 100.0 233.084366 31.743 END IONS BEGIN IONS TITLE=CCMSLIB00010134436 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134436 SCANS=4712 50.513523 0.172 50.516518 0.234 65.038467 0.303 84.080551 0.705 92.049324 0.347 119.048889 0.161 120.044273 10.72 120.052673 0.178 135.054993 0.127 146.060089 0.119 147.055206 9.197 148.039291 0.663 159.042526 0.137 167.037231 1.387 173.529587 0.174 175.05043 0.116 179.037628 0.206 183.092636 0.112 187.037872 1.354 193.05246 0.117 197.107819 0.228 198.115555 0.262 202.003769 0.199 202.016891 0.669 202.025879 0.572 202.061234 100.0 202.096756 0.525 202.105667 0.721 202.11824 0.28 202.130753 0.126 203.064316 0.154 204.04541 0.213 205.054108 0.115 217.053406 1.302 218.060944 7.159 231.069077 0.314 233.084488 21.646999 END IONS BEGIN IONS TITLE=CCMSLIB00010134437 PEPMASS=451.164 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=MCE-DRUG NAME=Nemorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(ccc(Cl)c3C)[nH]2)c1 INCHI=InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 INCHIAUX=NBGABHGMJVIVBW-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134437 SCANS=4713 50.127804 1.261 50.130791 0.828 84.080566 5.501 167.037125 1.117 173.528458 0.465 202.016754 0.566 202.060974 100.0 233.08403 23.139999 451.164001 58.296001 END IONS BEGIN IONS TITLE=CCMSLIB00010134438 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134438 SCANS=4714 42.033863 0.816 43.041676 0.432 44.049503 0.558 54.03381 0.774 54.046413 0.323 55.041637 2.129 56.049458 3.869 57.127735 1.022 57.131359 1.185 58.065117 0.635 64.018097 0.281 68.049408 2.105 69.044685 0.229 69.057228 1.273 69.987167 0.303 70.065048 2.237 71.072891 0.35 80.049393 0.247 81.044647 0.492 82.052444 0.803 83.060257 2.949 84.997948 0.256 86.059891 0.621 89.038528 0.836 90.033745 0.643 91.054199 0.247 93.987091 0.45 95.049057 0.231 96.002747 0.381 96.068062 0.237 97.075905 19.934 98.08374 3.495 99.091499 0.862 110.005913 0.183 115.053978 0.197 117.044632 0.789 120.997971 0.877 122.005783 0.427 123.013641 0.342 124.021942 0.465 125.016624 0.199 125.038559 0.243 135.001068 0.263 135.055222 0.413 140.049316 0.476 143.047668 0.221 144.055542 0.343 145.050827 0.192 149.01683 0.202 149.698822 0.208 149.702652 0.379 149.706757 0.566 149.711533 0.575 149.713409 0.284 149.716049 1.139 149.718536 0.758 149.722702 0.698 149.727066 0.476 149.731033 0.313 149.738495 0.187 150.02449 0.805 150.046356 0.206 151.04155 0.242 152.049408 0.27 153.044586 0.253 162.033768 0.234 164.040222 0.704 164.049393 0.773 165.044708 0.187 166.065186 0.213 169.064713 0.24 170.059952 0.391 173.516647 0.53 173.521637 0.4 173.523804 0.771 173.526825 0.455 173.530807 0.56 175.041641 0.191 177.044876 0.231 177.057297 0.322 177.069199 40.618 177.078323 0.215 178.052505 0.351 178.065155 0.346 179.060379 0.777 180.055405 0.197 196.021423 0.235 211.032471 0.191 222.02475 0.202 223.032776 0.341 224.040421 0.514 225.047974 1.172 226.043243 0.596 237.048065 0.42 238.043488 0.331 238.055679 0.302 239.063309 0.578 249.035675 0.185 250.043457 0.52 251.038712 2.953 253.054321 2.95 264.046234 0.484 264.05899 0.427 265.05304 0.391 265.055786 0.799 265.066864 0.585 266.062134 0.479 266.067108 1.481 266.074646 0.355 267.069794 2.741 277.054169 0.589 279.069092 2.084 280.074982 0.712 280.085724 0.613 288.124512 0.48 291.070129 0.201 292.065125 1.009 292.069885 1.893 293.073425 5.651 293.085327 0.652 294.080902 8.61 295.065094 0.235 304.064972 0.2 305.073425 0.939 306.080963 2.114 306.134491 1.193 307.088654 1.774 308.096588 0.447 310.100983 2.309 320.096985 0.883 322.075348 1.418 337.10025 0.658 338.106659 100.0 338.203064 0.674 350.106628 4.079 351.114441 52.481998 352.121582 1.725 363.101868 2.02 364.121918 0.799 365.117249 2.9 378.125916 1.454 379.135498 0.422 391.13205 0.94 514.168457 53.956001 END IONS BEGIN IONS TITLE=CCMSLIB00010134439 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134439 SCANS=4715 56.049461 2.734 57.127735 1.022 57.131359 1.185 68.049408 0.582 69.057236 0.573 70.065025 0.907 82.052391 0.46 83.060226 1.455 86.059891 0.621 97.075882 19.934 98.083725 3.495 99.091484 0.862 124.021942 0.465 164.040222 0.704 173.516647 0.53 173.522964 0.767 173.52536 0.76 173.530807 0.56 177.069183 40.618 225.047928 1.172 226.043137 0.596 239.063293 0.578 251.038788 2.953 253.054382 2.95 265.05304 0.391 265.056458 0.799 266.067108 1.481 267.069824 2.741 277.054199 0.589 279.069092 2.084 280.074982 0.712 280.085724 0.613 288.124512 0.48 292.069885 1.893 293.073578 5.651 294.080902 7.898 305.073425 0.939 306.080963 2.114 306.134491 1.193 307.088654 1.774 308.096588 0.447 310.100983 2.309 320.096985 0.883 322.075348 1.418 337.10025 0.658 338.106628 100.0 338.203064 0.674 350.106628 4.079 351.114441 52.481998 352.121582 1.725 363.101868 2.02 364.121918 0.799 365.117249 2.9 378.125916 1.454 379.135498 0.422 391.13205 0.94 514.168457 53.956001 END IONS BEGIN IONS TITLE=CCMSLIB00010134440 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134440 SCANS=4716 56.049461 2.734 68.049408 0.582 69.057236 0.573 70.065025 0.907 82.052391 0.46 83.060226 1.455 86.059891 0.621 97.075882 19.934 98.083725 3.495 99.091484 0.862 124.021942 0.465 164.040222 0.704 173.516937 0.355 173.522964 0.767 173.52536 0.76 173.531677 0.477 177.069183 40.618 225.047928 1.172 226.043137 0.596 239.063293 0.578 251.038788 2.953 253.054382 2.95 265.05304 0.391 265.056458 0.799 266.067108 1.481 267.069824 2.741 277.054199 0.589 279.069092 2.084 280.074982 0.712 280.085724 0.613 288.124512 0.48 292.069885 1.893 293.073578 5.651 294.080902 7.898 305.073425 0.939 306.080963 2.114 306.134491 1.193 307.088654 1.774 308.096588 0.447 310.100983 2.309 320.096985 0.883 322.075348 1.418 337.10025 0.658 338.106628 100.0 338.203064 0.674 350.106598 4.079 351.114441 52.481998 352.121582 1.725 363.101868 2.02 364.121918 0.799 365.117249 2.9 378.125916 1.454 379.135498 0.422 391.13205 0.94 514.166626 1.485 END IONS BEGIN IONS TITLE=CCMSLIB00010134441 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134441 SCANS=4717 57.127735 1.894 57.131359 2.196 173.516464 0.982 173.530075 1.038 350.106689 1.515 514.168518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134442 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134442 SCANS=4718 56.049454 2.734 68.049393 0.496 69.057144 0.501 70.064957 0.907 82.052391 0.46 83.060196 1.342 97.075874 19.934 98.083694 3.223 99.091492 0.862 164.040161 0.704 173.52536 0.76 177.069138 39.764999 225.047897 1.082 226.042877 0.596 239.063583 0.538 251.038605 2.791 253.054245 2.95 265.056458 0.799 266.067291 1.383 267.069519 2.495 277.054138 0.589 279.069214 2.084 280.074982 0.712 288.124725 0.48 292.071014 1.749 293.073364 5.455 294.080811 7.546 305.073273 0.606 306.081024 2.114 306.134308 1.132 307.08847 1.638 308.095459 0.389 310.100739 2.286 320.095917 0.61 322.075226 1.32 337.099365 0.658 338.106415 100.0 338.202789 0.672 350.106415 4.079 351.114258 52.481998 352.121368 1.725 363.102051 1.913 364.121674 0.659 365.117279 2.9 378.125275 1.313 391.131989 0.94 514.166748 1.485 END IONS BEGIN IONS TITLE=CCMSLIB00010134443 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134443 SCANS=4719 57.127735 1.894 57.131359 2.196 173.530075 1.038 350.106689 1.515 514.168457 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134444 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134444 SCANS=4720 41.026024 0.234 41.038616 1.965 42.033867 30.905001 44.049515 5.801 46.065147 0.319 50.015068 0.395 51.0229 0.909 52.03072 2.558 53.038551 3.975 54.033817 0.285 55.017818 1.742 55.054211 1.353 56.013065 0.187 56.049465 0.817 58.028786 0.114 58.065102 1.278 65.03849 0.905 66.04631 0.127 67.041573 2.103 67.054138 1.368 68.025574 0.33 68.049408 2.981 69.033424 2.256 69.05722 1.704 70.065063 0.343 72.044296 2.803 77.038498 0.171 78.033714 0.535 79.041519 1.142 80.049377 0.513 81.033455 0.163 82.028641 0.297 82.065025 19.832001 82.067551 0.246 84.080681 82.916 84.082939 1.245 84.085388 0.13 92.049278 0.165 93.057182 1.27 94.065018 22.790001 94.068588 0.271 96.044273 0.732 98.059959 0.552 110.059952 10.889 112.070969 0.237 112.075584 100.0 112.077637 0.7 112.080154 0.72 112.082703 0.184 126.091293 0.519 149.713547 0.239 149.71611 1.375 149.718307 0.123 155.117828 28.285 173.516876 0.367 173.521881 0.318 173.524612 0.582 173.526901 0.516 173.530609 0.498 414.12326 1.074 END IONS BEGIN IONS TITLE=CCMSLIB00010134445 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134445 SCANS=4721 72.044067 1.235 82.064827 16.700001 84.080498 23.587 94.064903 2.936 110.059814 11.398 112.075439 54.237999 155.117828 100.0 173.516876 1.299 173.524811 2.043 173.527023 1.824 173.530609 1.762 414.125061 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010134446 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134446 SCANS=4722 72.044067 2.276 82.064835 30.790001 84.080498 43.488998 94.064903 5.412 110.059814 12.063 112.075439 100.0 155.117752 14.737 173.516876 2.395 173.527023 3.362 END IONS BEGIN IONS TITLE=CCMSLIB00010134447 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134447 SCANS=4723 82.064812 5.619 84.080513 1.264 110.059822 11.398 112.075455 21.877001 155.117844 100.0 173.524811 2.043 173.529785 1.762 414.124695 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010134448 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134448 SCANS=4724 110.059776 5.024 112.075401 3.554 155.117813 100.0 173.531601 1.679 414.12561 1.093 END IONS BEGIN IONS TITLE=CCMSLIB00010134449 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134449 SCANS=4725 82.064796 30.443001 84.08049 39.594002 94.064995 5.203 110.059837 8.467 112.075409 100.0 155.117737 8.295 173.516876 6.996 END IONS BEGIN IONS TITLE=CCMSLIB00010134450 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134450 SCANS=4726 82.064804 5.4 110.05986 13.582 112.075432 23.41 155.117859 100.0 173.524811 6.36 414.124878 2.969 END IONS BEGIN IONS TITLE=CCMSLIB00010134451 PEPMASS=568.233 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=MCE-DRUG NAME=H3B-6545 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1 INCHI=InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24- INCHIAUX=JPFTZIJTXCHJNE-HMOQVRKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134451 SCANS=4727 110.059822 5.074 112.075333 3.766 155.117844 100.0 173.531754 1.33 END IONS BEGIN IONS TITLE=CCMSLIB00010134452 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134452 SCANS=4728 42.033703 0.882 42.269089 0.08 44.049389 19.740999 44.051601 1.513 44.053913 0.209 45.772476 0.057 50.015125 0.157 51.022942 0.259 53.027779 0.191 53.030994 0.189 62.015087 0.781 63.022915 1.6 64.030823 0.057 65.038551 0.696 74.015053 0.477 75.022881 0.244 76.030701 0.154 77.038536 0.166 78.046303 0.055 86.015053 0.243 87.022873 0.53 88.018173 0.103 88.030693 1.463 89.038521 1.197 90.046341 0.711 91.054146 0.493 94.065231 0.102 95.04908 0.44 98.015053 0.134 100.030785 0.057 101.03862 0.075 102.046371 0.139 103.054146 0.13 105.044662 0.079 113.038528 1.802 114.033791 0.233 114.046349 3.666 115.041611 0.26 115.054153 9.227 115.057816 0.123 116.049408 1.064 117.033409 0.085 117.05722 0.162 117.069725 0.06 118.041245 0.26 119.049072 0.298 119.060272 0.189 126.046333 2.084 127.041641 0.093 127.054153 0.409 128.049393 1.528 128.062012 1.317 129.044662 0.339 129.057205 0.099 129.069763 0.544 130.065048 0.081 132.056915 5.235 132.059067 0.059 133.064713 1.149 134.060013 0.109 139.054169 0.256 140.049423 2.807 140.05275 0.055 140.062057 0.085 141.057251 3.39 141.069748 1.461 142.052505 0.377 142.065048 1.846 143.060287 0.995 145.064713 1.432 145.076431 0.092 146.059982 0.49 147.080383 0.205 149.703018 0.058 149.706589 0.08 149.713333 0.145 149.716187 0.199 149.718994 0.108 149.725113 0.073 153.057144 0.414 154.065063 0.893 155.060257 0.881 155.072891 0.63 156.068253 0.088 156.080765 0.529 157.075821 0.138 159.080322 1.334 160.075531 0.07 161.070908 0.266 164.049469 0.082 166.065186 0.193 167.06041 0.969 167.073044 0.588 168.059875 0.13 168.068207 22.65 168.076721 0.152 168.080872 1.658 169.069336 0.192 169.076035 37.830002 169.084579 0.251 169.088242 0.278 169.09285 0.124 169.109909 0.167 170.060043 0.09 170.083908 0.353 171.09169 0.916 173.523926 0.163 173.526245 0.054 179.060364 0.19 180.068268 2.695 181.076096 4.231 182.083954 1.895 183.079361 0.074 183.082138 0.155 183.091736 24.771999 183.099304 0.121 183.101318 0.18 183.107239 0.151 192.068161 0.148 193.076111 0.375 194.083984 0.407 195.091736 9.49 195.109024 0.085 212.056396 0.226 212.070862 0.643 212.080399 0.611 212.118393 100.0 212.156219 0.42 212.166367 0.735 212.179703 0.246 212.193115 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010134453 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134453 SCANS=4729 42.033703 0.882 44.049389 19.740999 44.051601 1.513 44.053913 0.209 53.027779 0.191 53.030994 0.189 94.065231 0.102 115.053886 0.638 116.049629 0.086 119.060272 0.189 126.046326 0.171 129.069412 0.154 133.064575 0.109 141.06958 1.461 142.064789 0.365 143.059998 0.475 145.064224 0.11 145.076431 0.092 147.080338 0.178 153.056915 0.307 154.065109 0.242 155.05986 0.2 155.07251 0.112 156.080704 0.361 157.075668 0.138 159.080261 1.334 166.065186 0.175 167.059662 0.154 167.073196 0.335 168.068069 10.768 168.08136 1.247 169.076096 22.030001 169.088776 0.278 169.09285 0.124 169.109909 0.167 170.083984 0.353 171.091675 0.916 173.523666 0.163 179.060196 0.19 180.068268 2.695 181.076218 1.474 182.083939 0.926 183.091812 15.305 183.107239 0.151 193.076187 0.375 194.084076 0.407 195.091827 5.697 195.109024 0.085 212.056396 0.226 212.070862 0.643 212.080399 0.611 212.118393 100.0 212.156219 0.42 212.166367 0.735 212.179703 0.246 212.193115 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010134454 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134454 SCANS=4730 42.033554 4.466 44.049198 100.0 44.051575 7.666 44.052601 3.178 44.053871 1.061 44.055325 0.514 115.053802 3.231 116.049629 0.434 119.059959 0.665 126.046326 0.865 129.069412 0.781 133.064575 0.552 141.069534 7.402 142.064789 1.851 143.059998 2.404 145.064224 0.559 145.076431 0.465 147.080338 0.901 153.056915 1.556 154.065109 1.227 155.05986 1.012 155.07251 0.566 156.080582 1.828 157.075668 0.701 159.0802 6.759 166.065186 0.888 167.059662 0.78 167.073288 1.699 168.067993 54.543999 168.081299 6.316 169.075882 74.709 169.088776 1.408 170.083817 1.786 171.091507 4.642 173.523666 0.823 179.060196 0.964 180.068207 13.653 181.076096 7.466 182.083908 4.689 183.09169 49.723 183.107239 0.765 193.076202 1.9 194.084015 2.059 195.091736 22.528 195.109024 0.431 212.118484 11.458 END IONS BEGIN IONS TITLE=CCMSLIB00010134455 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134455 SCANS=4731 44.049534 1.201 53.027779 0.191 53.030994 0.189 169.076202 4.21 169.09285 0.124 181.076828 0.121 183.091904 1.682 195.092163 0.397 212.056396 0.226 212.070801 0.643 212.080399 0.611 212.118378 100.0 212.156219 0.42 212.166367 0.735 212.179703 0.246 212.193115 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010134456 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134456 SCANS=4732 42.033947 2.471 44.049587 82.283997 44.051945 0.528 44.053978 0.604 94.065231 0.465 115.054398 0.451 119.060493 0.857 141.069916 0.98 156.081055 0.563 159.080521 1.295 167.072922 0.457 168.068344 13.584 168.081497 2.843 169.076218 100.0 169.109909 0.757 170.084183 1.352 171.091858 4.158 180.068436 4.12 181.076324 4.619 182.084076 1.008 183.091873 69.473999 193.076111 0.512 194.084335 0.499 195.091873 25.858999 212.071136 0.568 212.118439 90.788002 END IONS BEGIN IONS TITLE=CCMSLIB00010134457 PEPMASS=223.119 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=MCE-DRUG NAME=IBMX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 INCHI=InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=APIXJSLKIYYUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134457 SCANS=4733 40.018208 0.241 41.038464 0.607 41.764477 0.235 43.029121 0.092 44.013115 0.21 55.02668 0.068 55.029057 34.071999 55.031448 0.134 56.013077 0.443 57.044674 0.09 57.069801 1.641 58.028778 0.067 67.02903 0.565 68.013046 0.12 81.00827 1.137 82.039871 9.781 82.042076 0.154 83.02388 1.926 93.008308 0.156 94.039948 0.099 107.035172 0.069 108.01918 0.16 110.027809 0.063 110.030304 0.289 110.034775 70.814003 110.038277 0.819 110.040413 0.167 110.04213 0.765 110.045799 0.06 110.048294 0.498 110.052132 0.394 110.057487 0.19 128.045395 3.647 135.030075 0.245 136.014114 0.776 149.045761 0.367 149.71611 0.192 154.024673 1.258 167.022842 0.368 167.030411 0.255 167.041031 0.082 167.04306 0.106 167.045578 0.333 167.047867 0.606 167.056396 100.0 167.064621 0.761 167.06723 0.155 167.069412 0.149 167.073959 0.07 167.090042 0.331 173.517807 0.177 173.526199 0.256 223.0672 0.256 223.07959 0.164 223.119232 37.747002 223.17067 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010134458 PEPMASS=223.119 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=MCE-DRUG NAME=IBMX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 INCHI=InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=APIXJSLKIYYUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134458 SCANS=4734 41.038464 1.071 41.764977 0.231 55.028885 8.285 55.032036 0.237 57.069801 2.896 82.039696 6.348 83.023697 1.36 110.03466 79.204002 110.042557 1.349 110.048294 0.88 110.052132 0.696 110.057487 0.336 128.045349 2.118 135.030029 0.419 136.014084 1.37 149.045792 0.647 154.024704 1.265 167.022842 0.649 167.030411 0.45 167.056458 100.0 167.090042 0.584 173.517807 0.312 173.526291 0.452 223.0672 0.452 223.07959 0.29 223.119232 66.603996 223.17067 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010134459 PEPMASS=223.119 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=MCE-DRUG NAME=IBMX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 INCHI=InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=APIXJSLKIYYUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134459 SCANS=4735 41.038464 1.352 55.028885 10.46 55.032036 0.299 57.069664 3.657 82.039696 8.015 83.023697 1.717 110.034622 100.0 110.042557 1.704 110.048294 1.11 110.052132 0.879 110.057487 0.424 128.045258 2.674 135.030029 0.529 136.014084 1.73 149.045792 0.817 154.024719 1.597 167.056427 19.747999 173.526291 0.571 END IONS BEGIN IONS TITLE=CCMSLIB00010134460 PEPMASS=223.119 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=MCE-DRUG NAME=IBMX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 INCHI=InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=APIXJSLKIYYUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134460 SCANS=4736 41.764977 0.231 57.069931 2.431 110.03495 9.327 128.045502 1.182 154.024643 0.242 167.022842 0.649 167.030411 0.45 167.056488 100.0 167.090088 0.584 223.119339 20.635 END IONS BEGIN IONS TITLE=CCMSLIB00010134461 PEPMASS=223.119 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=MCE-DRUG NAME=IBMX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 INCHI=InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=APIXJSLKIYYUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134461 SCANS=4737 57.069916 1.042 110.034996 1.838 167.056427 83.390999 167.089966 0.538 173.517807 0.468 223.0672 0.679 223.07959 0.435 223.119202 100.0 223.17067 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010134462 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134462 SCANS=4738 42.033882 13.3 51.02298 0.39 52.018192 4.242 53.026051 0.227 53.038582 0.329 54.033833 0.342 56.795536 0.35 58.028755 53.678001 65.038567 0.806 66.033783 10.768 67.029022 0.298 67.041611 0.376 68.03685 0.911 68.0495 0.211 70.008713 1.192 75.004112 0.204 77.038536 1.817 78.027031 0.194 78.033829 0.215 79.028969 1.273 81.033478 0.289 81.04464 0.585 84.031761 0.324 89.038567 0.22 90.014946 10.726 90.033813 2.359 91.041618 0.601 92.030731 0.505 92.049446 2.739 93.044647 16.389999 93.057289 0.692 94.052307 17.131001 94.065125 1.01 95.049095 4.361 95.060272 3.663 102.033829 0.46 103.017853 0.26 103.041611 0.343 104.049484 0.281 105.044693 0.882 106.06514 0.226 108.055321 1.584 109.039444 1.614 109.062973 3.225 110.060051 0.213 110.070892 1.169 111.055229 0.689 114.033806 0.585 116.049469 0.624 117.021011 0.27 117.023438 0.192 117.025856 36.505001 117.028145 0.235 117.030777 0.26 117.044701 3.255 118.052544 1.598 119.047836 0.368 119.060356 30.363001 120.044426 1.383 120.055382 7.344 121.050827 0.325 121.063141 6.85 122.071083 29.669001 122.076424 0.252 122.082062 0.35 128.036743 0.201 129.044662 0.272 130.039963 1.943 131.060333 0.176 132.036789 1.346 135.055344 0.321 135.066238 1.681 137.032104 1.205 137.081924 1.415 141.044708 1.406 142.021118 0.305 142.052704 0.207 144.055634 0.936 145.039658 13.86 145.050751 0.245 146.071243 0.953 149.051056 0.255 149.703781 0.239 149.708847 0.304 149.711945 0.384 149.714355 0.88 149.716583 1.036 149.720047 0.309 149.722061 0.227 149.725296 0.3 150.078506 0.742 153.044662 0.166 157.051056 0.17 158.071304 0.247 159.035263 0.237 159.055313 0.571 159.066498 0.439 166.046356 0.164 168.051315 0.165 168.055695 8.98 169.050964 0.212 169.063583 0.198 173.051025 0.238 173.516205 0.506 173.521133 0.619 173.522247 0.541 173.524261 0.748 173.526962 0.349 173.531754 0.37 173.534744 0.356 176.081833 1.526 178.040237 0.166 180.055923 0.163 182.071289 0.689 186.046341 0.601 186.066299 9.524 186.077484 0.444 188.061859 0.485 191.04158 0.761 193.050949 0.534 193.057083 0.298 195.06662 6.65 196.061951 0.201 200.048309 2.047 204.056213 0.409 205.051224 0.183 206.052597 0.518 206.058456 0.16 208.074554 0.187 210.07132 1.522 211.072876 0.173 212.049454 0.24 213.057266 18.743 215.072952 2.536 217.075729 0.523 218.052673 6.843 218.058685 0.162 219.066864 0.311 221.063858 0.584 222.059067 1.591 228.057312 1.081 231.066788 0.352 232.068314 0.379 233.063492 27.726 233.070602 0.22 233.081375 0.193 235.079208 33.682999 236.074371 0.38 237.051666 0.544 237.081497 0.454 238.058899 3.116 241.052383 0.26 241.069687 0.933 242.065231 0.492 244.061905 0.213 245.069809 0.159 246.077652 0.271 247.0802 0.522 252.074326 1.607 253.053848 0.342 253.06958 54.533001 253.081894 0.805 253.084839 0.196 253.1082 0.169 254.077026 9.313 254.115906 0.22 255.022217 0.52 255.062347 1.182 255.069626 0.381 255.072861 0.412 255.079559 1.054 255.085358 67.279999 255.097809 0.243 255.101013 0.411 255.148193 0.364 256.061798 0.341 256.080841 0.6 257.069733 0.4 257.088013 2.19 258.077484 0.774 259.072632 0.243 259.085388 0.206 259.098724 2.127 260.093079 0.589 261.058441 2.313 261.088196 0.163 263.075317 0.799 264.037689 0.243 266.076569 0.348 266.079285 0.375 267.059326 0.87 281.036896 0.535 281.057495 0.399 281.065002 32.300999 283.0914 1.03 285.088837 0.23 289.120239 0.593 292.101044 1.966 293.065704 0.53 293.108429 0.688 294.096832 0.832 295.08075 0.434 296.087372 0.634 304.13089 1.433 307.110535 1.178 311.091309 0.157 311.096588 0.334 312.07309 0.456 312.084991 0.554 312.099243 1.224 312.106689 100.0 312.123627 0.386 312.12793 0.471 312.191589 0.791 313.107361 1.453 314.115509 1.832 315.079437 0.164 321.069336 0.258 324.10672 1.475 333.113678 0.964 334.122406 0.464 336.091736 0.343 342.110413 1.488 346.141571 1.851 347.1492 1.359 353.118927 0.553 356.099304 1.105 362.116547 1.598 363.167236 5.574 364.132538 0.747 369.072815 0.473 371.136932 1.993 372.144043 1.406 373.125305 2.629 391.143097 1.534 392.150391 1.07 400.111542 0.404 401.120575 0.472 415.155029 0.462 432.16217 2.527 480.105621 2.796 491.141449 0.346 511.147675 14.463 END IONS BEGIN IONS TITLE=CCMSLIB00010134463 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134463 SCANS=4739 56.795536 0.35 58.028591 6.72 66.033707 0.445 79.028786 0.385 81.044586 0.516 93.04451 3.928 94.052231 17.131001 95.060135 1.163 108.055321 1.584 109.039398 1.614 109.062973 3.225 110.070892 1.169 117.025871 0.905 119.047836 0.368 119.06028 0.644 120.045341 0.465 120.055328 7.344 121.063034 6.85 122.070854 18.16 122.082062 0.35 135.066238 1.681 137.081924 1.415 145.039536 0.676 150.078506 0.742 173.516205 0.506 173.520065 0.619 173.525513 0.611 173.531754 0.37 173.534744 0.356 176.081619 0.724 182.071289 0.689 200.048309 2.047 210.07132 1.522 217.075729 0.523 218.053116 0.605 221.063858 0.584 222.059067 1.591 228.057312 1.081 235.079453 11.539 237.051666 0.544 237.081497 0.454 238.058914 3.116 241.069687 0.933 242.065231 0.492 247.0802 0.522 252.074249 0.351 253.069702 17.92 254.076828 9.313 255.022217 0.52 255.062347 1.182 255.085602 65.301003 255.148193 0.364 256.081207 0.6 257.088013 2.19 259.098724 2.127 261.059052 0.526 263.075317 0.799 266.076569 0.348 266.079285 0.375 267.059326 0.87 281.036896 0.535 281.065216 31.99 283.0914 1.03 289.120239 0.593 292.101135 1.966 293.065704 0.53 293.108429 0.688 294.096832 0.832 295.08075 0.434 296.087372 0.634 304.13089 1.433 307.110535 1.178 311.096588 0.334 312.07309 0.456 312.106659 100.0 312.191589 0.791 313.107483 1.453 314.116058 1.267 324.10672 1.475 333.113678 0.964 334.122406 0.464 336.091736 0.343 342.110413 1.488 346.141571 1.851 347.1492 1.359 353.118927 0.553 356.099304 1.105 362.116547 1.598 363.167236 5.574 364.132538 0.747 369.072815 0.473 371.136932 1.993 372.144043 1.406 373.125305 2.629 391.143097 1.534 392.150391 1.07 400.111542 0.404 401.120575 0.472 415.155029 0.462 432.16217 2.527 480.105621 2.796 491.141449 0.346 511.147675 14.463 END IONS BEGIN IONS TITLE=CCMSLIB00010134464 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134464 SCANS=4740 173.51442 59.591 173.531754 67.205002 312.109009 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134465 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134465 SCANS=4741 58.028591 10.291 66.033707 0.681 79.028786 0.59 81.044586 0.79 93.04454 6.015 94.05233 26.233999 95.060135 1.781 108.055443 2.426 109.039497 2.471 109.063232 3.459 110.070999 1.791 117.025871 1.386 119.047836 0.564 119.06028 0.986 120.045341 0.713 120.055511 11.246 121.063324 9.615 122.071114 27.337999 122.082062 0.536 135.066559 2.575 137.082123 2.166 145.039536 1.035 150.078659 1.136 173.516357 0.775 173.534744 0.546 176.082016 1.108 182.071289 1.055 210.07132 2.331 217.076553 0.801 218.053116 0.926 221.063858 0.894 222.059296 2.436 228.057419 1.655 235.079468 17.671 237.051666 0.833 237.081497 0.695 238.059158 4.772 241.069687 1.428 242.065231 0.753 247.0802 0.799 252.074249 0.538 253.07019 27.441999 254.077789 1.181 255.022217 0.796 255.062347 1.81 255.0858 100.0 255.148193 0.558 256.081207 0.919 257.088593 1.847 259.100159 0.652 261.059052 0.805 263.076172 1.183 266.079285 0.575 281.036896 0.819 281.06543 48.987999 283.092041 1.508 289.120239 0.907 292.101379 3.01 293.065704 0.811 294.0979 0.786 295.08075 0.665 296.087372 0.53 304.132019 1.589 307.111176 1.421 312.07309 0.699 312.107605 63.244999 313.107758 2.225 314.116058 1.94 324.106476 0.969 333.115845 0.532 334.122406 0.71 336.091736 0.525 342.110687 2.279 346.141907 2.834 347.14917 2.08 356.101501 0.538 362.117157 2.446 363.168579 2.781 369.072815 0.724 371.137573 3.051 372.144684 0.866 391.144409 1.633 END IONS BEGIN IONS TITLE=CCMSLIB00010134466 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134466 SCANS=4742 56.795536 2.421 173.517563 2.582 173.525513 4.226 312.106415 7.574 432.162018 3.983 480.105469 18.968 511.147675 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134467 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134467 SCANS=4743 93.044258 0.525 94.051926 5.676 108.054962 0.528 109.039131 0.585 109.06279 3.225 110.07074 0.851 120.054985 3.811 121.062767 6.85 122.070602 18.16 135.06572 1.014 137.081558 0.761 150.078171 0.352 173.520065 0.619 176.080765 0.33 200.048309 2.047 217.074493 0.347 222.058197 0.435 228.056976 0.365 235.078995 0.511 238.058121 0.924 253.069138 15.497 254.076752 9.313 255.084717 14.963 257.087708 2.19 259.09845 2.127 263.074463 0.799 266.076569 0.348 267.059326 0.87 281.064331 7.483 283.09079 1.03 292.100464 0.69 293.108429 0.688 294.096191 0.832 296.087372 0.634 304.130066 1.433 307.110046 1.178 311.096588 0.334 312.106262 100.0 312.191589 0.791 313.106964 0.835 324.106842 1.475 333.112885 0.964 342.109222 0.321 346.140594 0.634 347.149353 0.321 353.118927 0.553 356.098602 1.105 362.115509 0.927 363.166809 5.574 364.132538 0.747 371.135803 1.098 372.143768 1.406 373.125305 2.629 391.142181 1.534 392.150391 1.07 400.111542 0.404 401.120575 0.472 415.155029 0.462 432.162201 2.527 480.105743 2.796 491.141449 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010134468 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134468 SCANS=4744 58.028591 10.291 66.033707 0.681 79.028786 0.59 81.044586 0.79 93.04454 6.015 94.05233 26.233999 95.060135 1.781 108.055443 2.426 109.039497 2.471 109.063232 3.459 110.070999 1.791 117.025871 1.386 119.047836 0.564 119.06028 0.986 120.045341 0.713 120.055511 11.246 121.063324 9.615 122.071114 27.337999 122.082062 0.536 135.066559 2.575 137.082123 2.166 145.039536 1.035 150.078659 1.136 173.534805 0.546 176.082016 1.108 182.071289 1.055 210.07132 2.331 217.076553 0.801 218.053116 0.926 221.063858 0.894 222.059296 2.436 228.057419 1.655 235.079468 17.671 237.051666 0.833 237.081497 0.695 238.059158 4.772 241.069687 1.428 242.065231 0.753 247.0802 0.799 252.074249 0.538 253.07019 27.441999 254.077789 1.181 255.022217 0.796 255.062347 1.81 255.0858 100.0 255.148193 0.558 256.081207 0.919 257.088593 1.847 259.100159 0.652 261.059052 0.805 263.076172 1.183 266.079285 0.575 281.036896 0.819 281.06543 48.987999 283.092041 1.508 289.120239 0.907 292.101379 3.01 293.065704 0.811 294.0979 0.786 295.08075 0.665 296.087372 0.53 304.132019 1.589 307.111176 1.421 312.07309 0.699 312.107605 63.244999 313.107758 2.225 314.116058 1.94 324.106476 0.969 333.115845 0.532 334.122406 0.71 336.091736 0.525 342.110687 2.279 346.141907 2.834 347.14917 2.08 356.101501 0.538 362.117157 2.446 363.168579 2.781 369.072815 0.724 371.137573 3.051 372.144684 0.866 391.144409 1.633 END IONS BEGIN IONS TITLE=CCMSLIB00010134469 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134469 SCANS=4745 56.795536 2.421 173.525513 4.226 312.106415 7.574 432.162018 3.983 480.105469 18.968 511.147552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134470 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134470 SCANS=4746 41.038616 0.991 42.033844 2.909 44.049503 0.263 51.022942 1.707 53.038555 2.528 55.054157 2.231 56.049412 16.705999 57.013493 3.451 59.029137 0.482 63.022884 3.481 64.018158 0.665 65.038452 0.585 66.046326 0.293 71.029068 0.451 76.01812 7.347 77.038498 0.386 78.033752 1.839 79.054039 19.184 80.0494 0.564 81.013443 0.595 81.069695 65.226997 81.074783 1.201 81.078308 0.779 81.080856 0.731 82.008675 0.556 82.028717 0.272 83.029076 9.681 84.02433 0.509 90.033745 3.693 95.048965 0.654 96.024323 8.189 96.044205 0.206 98.039963 2.072 98.09626 78.834999 98.099167 0.971 98.102699 0.562 105.04464 3.008 106.028618 0.626 108.024323 0.958 108.044304 1.501 110.039955 3.612 117.044617 0.418 122.039894 0.261 124.055618 0.346 125.050842 1.795 126.034836 0.88 128.050507 0.526 130.065033 0.265 131.060257 1.026 132.055542 0.802 133.039551 1.465 135.035156 0.399 135.055222 0.347 137.050873 1.814 149.050842 1.347 149.715454 1.728 149.717621 1.1 150.058762 0.357 151.054001 0.438 151.066437 0.68 152.061829 0.646 153.045746 96.581001 153.048676 0.701 153.052979 0.791 158.071198 1.653 160.05043 0.933 161.03833 0.364 161.050873 0.329 164.061707 0.845 165.045807 0.264 173.522964 0.744 173.526031 0.608 177.069626 0.489 177.082352 0.442 178.077499 7.862 179.060913 0.598 180.056732 55.360001 180.066025 0.394 180.075455 0.619 182.072174 0.977 185.082199 0.684 188.0616 0.47 192.056778 1.196 194.072418 1.897 195.091476 0.235 197.107208 0.38 198.067291 11.264 204.056595 0.88 205.088394 1.442 206.059875 0.386 206.072571 0.271 207.056015 0.41 207.067673 66.665001 207.078918 0.539 212.081863 0.957 212.118103 0.543 216.044418 0.464 216.056885 0.505 217.113556 0.583 218.072327 1.323 219.067841 6.376 219.080109 0.471 221.083328 28.797001 222.102417 0.253 225.07724 0.279 231.067886 0.357 231.080246 0.693 232.088165 3.977 233.083206 1.736 240.113144 4.933 245.083282 2.056 248.079239 0.416 248.094193 100.0 248.105896 0.375 248.10939 0.768 257.083252 0.306 260.093689 2.566 260.119507 9.374 267.123566 0.678 272.094543 0.691 286.111237 1.02 286.122589 0.446 287.130402 2.237 301.146179 5.54 308.151154 1.219 328.156677 32.897999 345.183044 71.206001 END IONS BEGIN IONS TITLE=CCMSLIB00010134471 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134471 SCANS=4747 42.033768 1.009 53.038506 3.55 55.054054 1.783 56.049358 21.299999 65.038353 0.822 79.053978 26.941999 81.069656 91.602997 81.074783 1.687 81.078308 1.094 81.080856 1.027 95.048843 0.919 98.096191 85.807999 98.102699 0.79 149.050781 1.567 149.713806 0.963 153.045578 7.879 173.521454 1.014 178.077469 7.04 179.060791 0.84 180.056641 36.500999 180.075455 0.869 182.072021 1.373 192.056778 1.68 194.072632 2.229 198.067322 10.373 204.05629 0.76 205.088409 1.498 207.067764 51.396999 212.081909 1.232 212.117905 0.759 217.113556 0.818 218.072098 1.232 219.067871 8.954 221.083435 18.073 232.08815 5.521 233.08316 2.437 240.113174 6.927 245.083252 2.887 248.094376 84.135002 260.093567 3.603 260.119629 13.164 267.123138 0.952 272.094421 0.971 286.111725 1.432 287.130493 3.142 301.146362 7.78 308.151459 1.711 328.15686 46.202 345.183044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134472 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134472 SCANS=4748 42.033768 1.101 53.038483 3.876 55.054054 1.946 56.049343 23.252001 65.038353 0.897 79.053963 29.410999 81.069633 100.0 81.074814 1.842 81.078308 1.194 81.080856 1.121 95.048843 1.003 98.096153 54.008999 149.050781 1.71 149.713806 1.051 153.045578 8.601 173.521149 1.107 178.077438 7.686 179.060791 0.917 180.056595 39.847 180.075455 0.948 182.072021 1.498 192.056778 1.834 194.072632 2.433 198.067291 11.324 204.05629 0.83 205.088165 1.636 207.067657 56.108002 212.081909 1.344 212.117905 0.828 217.113556 0.893 218.072098 1.344 219.067795 9.775 221.083313 19.73 232.088074 6.027 233.083023 2.661 240.113129 7.562 245.083252 3.152 248.094208 29.905001 260.09317 2.121 260.119446 14.371 267.123138 1.04 272.094421 1.06 286.111053 1.34 301.146179 3.928 328.156769 4.631 END IONS BEGIN IONS TITLE=CCMSLIB00010134473 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134473 SCANS=4749 81.069595 0.965 98.096107 23.181999 248.093948 12.32 328.156525 25.506001 345.183014 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134474 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134474 SCANS=4750 53.038601 0.916 56.049389 14.843 79.054031 9.146 81.069695 69.376999 81.074738 1.111 98.09623 100.0 98.102699 0.921 173.52179 1.08 178.077576 1.981 180.056854 7.495 198.067596 1.657 205.088715 1.402 207.067902 43.798 219.067978 7.098 221.083603 16.778999 232.088699 0.95 233.08345 1.291 240.113297 3.016 248.094498 98.050003 260.093781 4.199 260.120026 7.556 286.112274 1.669 287.130493 3.662 301.146454 9.066 308.151459 1.994 328.157043 53.844002 345.184052 1.495 END IONS BEGIN IONS TITLE=CCMSLIB00010134475 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134475 SCANS=4751 42.033768 1.101 53.038483 3.876 55.054054 1.946 56.049343 23.252001 65.038353 0.897 79.053963 29.410999 81.069633 100.0 81.074814 1.842 81.078308 1.194 81.080856 1.121 95.048843 1.003 98.096153 54.008999 149.050781 1.71 153.045578 8.601 173.521149 1.107 178.077438 7.686 179.060791 0.917 180.056595 39.847 180.075455 0.948 182.072021 1.498 192.056778 1.834 194.072632 2.433 198.067291 11.324 204.05629 0.83 205.088165 1.636 207.067657 56.108002 212.081909 1.344 212.117905 0.828 217.113556 0.893 218.072098 1.344 219.067795 9.775 221.083313 19.73 232.088074 6.027 233.083023 2.661 240.113129 7.562 245.083252 3.152 248.094208 29.905001 260.09317 2.121 260.119446 14.371 267.123138 1.04 272.094421 1.06 286.111053 1.34 301.146179 3.928 328.156769 4.631 END IONS BEGIN IONS TITLE=CCMSLIB00010134476 PEPMASS=345.183 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=MCE-DRUG NAME=TAK-659 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=MJHOMTRKVMKCNE-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134476 SCANS=4752 81.069595 0.965 98.096107 23.181999 248.093948 12.32 328.156525 25.506001 345.183014 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134477 PEPMASS=505.227 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=MCE-DRUG NAME=TAK-901 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3c2c2c(ncc(C)c2)[nH]3)c1 INCHI=InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) INCHIAUX=WKDACQVEJIVHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134477 SCANS=4753 42.03392 1.584 43.455364 1.404 43.457676 2.152 44.049362 1.284 55.054119 3.087 56.137508 1.037 70.064796 3.682 96.080139 1.05 98.096123 16.424999 135.080109 1.207 149.712936 0.692 149.715744 3.983 149.718765 0.539 173.521347 0.803 173.524353 2.182 173.525925 2.058 173.529648 1.957 189.018448 0.878 189.069901 1.503 201.06987 1.123 214.065002 1.0 214.077713 0.554 215.085693 2.151 216.080948 1.051 219.080582 1.34 220.075943 0.528 224.062225 0.483 225.057617 2.089 226.065353 1.297 227.073074 5.878 228.080994 2.345 229.076141 0.833 231.06517 3.728 236.049591 1.705 238.065353 14.067 239.073151 2.87 240.080963 18.879999 241.076248 1.688 241.088745 7.861 242.084 1.472 242.096542 2.732 243.091507 1.449 244.075851 0.52 249.07518 1.252 251.073105 0.651 253.076141 4.736 254.083832 3.941 255.091736 9.607 265.076263 1.412 266.083984 3.04 267.091766 8.559 268.09967 11.744 269.107483 60.675999 270.115448 82.524002 271.123199 2.317 298.110687 22.690001 298.149231 0.95 302.105835 9.969 330.100433 3.0 335.085419 21.511 335.128204 1.448 363.079254 6.242 363.116669 28.348 391.111389 100.0 505.225708 37.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010134478 PEPMASS=505.227 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=MCE-DRUG NAME=TAK-901 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3c2c2c(ncc(C)c2)[nH]3)c1 INCHI=InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) INCHIAUX=WKDACQVEJIVHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134478 SCANS=4754 43.455364 1.404 43.457676 2.152 44.049255 1.284 55.053894 1.872 56.137508 1.037 70.064613 3.682 96.080139 1.05 98.095894 16.424999 135.079895 1.207 173.525024 2.061 173.529648 1.957 231.065048 3.728 249.07518 1.252 255.091614 1.021 269.109375 2.818 270.115631 82.524002 271.123291 1.729 298.11084 22.690001 298.149231 0.95 302.105927 9.969 330.100433 3.0 335.085571 21.511 335.128204 1.448 363.078888 3.616 363.117157 28.348 391.111389 100.0 505.225708 37.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010134479 PEPMASS=505.227 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=MCE-DRUG NAME=TAK-901 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3c2c2c(ncc(C)c2)[nH]3)c1 INCHI=InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) INCHIAUX=WKDACQVEJIVHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134479 SCANS=4755 43.457443 1.138 44.049122 1.555 55.053806 2.269 70.064545 4.462 96.080139 1.272 98.09584 11.754 135.079895 1.462 173.525024 2.498 231.065018 2.858 255.091614 1.237 269.109375 3.414 270.115662 100.0 271.123291 2.095 298.11087 27.495001 298.149231 1.151 302.105927 12.08 330.100433 3.636 335.085663 26.066 363.078888 4.382 363.117401 34.351002 391.112762 42.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010134480 PEPMASS=505.227 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=MCE-DRUG NAME=TAK-901 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3c2c2c(ncc(C)c2)[nH]3)c1 INCHI=InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) INCHIAUX=WKDACQVEJIVHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134480 SCANS=4756 56.137508 2.788 98.095871 21.461 173.528992 5.262 335.128204 3.895 391.110809 87.891998 505.225708 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134481 PEPMASS=505.227 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=MCE-DRUG NAME=TAK-901 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3c2c2c(ncc(C)c2)[nH]3)c1 INCHI=InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) INCHIAUX=WKDACQVEJIVHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134481 SCANS=4757 43.455364 1.404 43.457779 2.152 44.049423 1.041 55.05405 1.045 70.064697 2.771 98.09594 16.424999 173.530609 1.325 231.065079 3.728 249.07518 1.252 270.114899 4.626 298.110535 2.915 335.084656 2.384 363.116211 7.737 391.111115 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134482 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134482 SCANS=4758 48.470318 1.895 55.054218 20.378 57.069908 1.734 67.054176 3.347 70.065109 2.94 82.065063 1.693 83.049011 13.038 149.708176 2.447 149.715729 14.779 149.71875 3.205 161.07106 6.531 173.517654 3.815 173.520828 5.957 173.523392 6.516 173.526443 3.992 189.114868 9.598 216.076981 1.777 227.069 1.354 228.100769 3.483 228.113297 1.682 230.129105 1.62 239.092957 1.838 241.108551 5.632 242.080093 1.539 253.108551 2.84 254.092407 1.394 254.103714 1.986 255.087692 6.534 255.123886 1.526 256.095612 10.419 256.108032 1.552 265.108521 1.516 266.103668 1.382 267.087921 2.04 267.123901 1.758 268.083099 3.08 268.095764 2.567 269.090607 1.949 269.103638 11.475 270.11264 5.104 271.119934 9.009 279.124054 1.87 280.095825 1.541 281.103577 4.389 281.139984 11.045 282.098846 3.69 282.111145 1.958 283.106384 1.604 283.116028 3.708 283.119537 5.766 292.132446 1.427 293.140045 5.281 294.098907 2.432 294.135223 1.417 295.119446 5.326 296.11441 12.0 296.117554 4.019 296.126862 2.057 297.123688 11.087 297.134521 2.617 298.130585 14.636 307.119171 3.725 307.155365 1.972 308.114563 6.044 309.134308 3.948 310.130096 4.022 310.135193 5.032 322.130402 4.634 323.150482 4.739 324.145508 5.814 324.1828 5.539 325.166412 15.733 335.150085 1.506 336.146088 4.271 351.168945 1.636 352.140594 1.649 352.177399 5.965 353.161194 3.041 354.192657 1.984 364.177185 2.02 365.197205 3.562 367.177216 5.59 377.197235 1.802 380.171448 3.109 381.180817 3.897 382.188293 21.780001 392.171783 3.503 393.192291 1.727 398.206207 3.339 406.187317 2.1 407.208496 4.442 408.203156 2.705 408.239258 4.551 420.202362 1.779 436.234192 100.0 453.260956 68.029999 536.33374 4.952 553.36145 43.539001 END IONS BEGIN IONS TITLE=CCMSLIB00010134483 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134483 SCANS=4759 55.054146 11.203 70.065125 4.322 83.048836 7.56 161.071213 4.988 173.517654 5.608 173.520721 8.757 189.114868 8.948 269.103729 4.307 270.11322 7.502 271.12085 10.238 283.116028 5.451 296.117554 5.907 297.124268 16.297001 298.131134 21.514999 309.133606 5.804 310.135193 7.397 322.131836 4.523 323.150604 4.821 324.145203 5.681 324.184174 5.495 325.167023 23.127001 336.146698 6.278 352.178589 8.768 353.161285 4.47 365.197357 5.235 367.177826 8.216 380.171204 4.571 381.18219 5.729 382.189026 32.015999 398.206085 4.909 407.209167 6.386 436.234589 65.540001 453.260956 100.0 536.333435 7.28 553.36145 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134484 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134484 SCANS=4760 55.054146 34.991001 70.065125 13.499 83.048836 23.614 161.071213 15.58 173.52121 25.087 189.114868 27.948 269.103729 13.454 270.11322 23.431999 271.12085 31.976999 283.116028 17.025 296.117554 18.451 297.124268 50.903999 298.131134 67.200996 309.133606 18.128 310.135193 23.104 322.131836 14.128 323.150604 15.058 324.145203 17.743 324.184174 17.163 325.167023 72.236 336.146698 19.611 352.178589 27.388 353.161285 13.963 365.197357 16.353001 367.177826 25.664 380.171204 14.276 381.18219 17.893 382.189026 100.0 398.206085 15.332 407.209167 19.948 436.235321 64.918999 END IONS BEGIN IONS TITLE=CCMSLIB00010134485 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134485 SCANS=4761 173.520264 8.757 436.234314 65.540001 453.260925 100.0 536.333435 7.28 553.36261 15.195 END IONS BEGIN IONS TITLE=CCMSLIB00010134486 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134486 SCANS=4762 173.517654 8.762 436.235046 6.911 453.261017 55.542999 553.361145 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134487 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134487 SCANS=4763 41.038658 1.698 42.033878 1.302 43.017834 0.137 44.049534 3.936 44.051727 0.114 51.023022 0.104 52.01823 1.012 53.038624 2.999 54.033859 21.063999 54.037128 0.272 54.039879 0.111 55.041714 0.228 56.049473 1.595 57.057415 0.044 59.930176 0.413 60.044292 5.536 60.049755 0.11 66.033859 0.047 67.041656 0.532 68.036896 0.09 68.049461 6.484 68.051666 0.057 69.044701 0.763 70.065079 0.142 78.033875 0.053 80.049469 4.066 80.051613 0.081 81.030045 0.042 81.040245 0.093 81.044708 85.963997 81.046921 1.661 81.049706 1.132 81.053246 0.955 81.055664 0.565 81.05896 0.262 81.062271 0.149 82.052505 3.048 83.060265 5.33 83.065819 0.087 86.060036 0.048 92.036888 0.138 95.056808 0.079 95.060394 27.302999 95.063477 0.356 95.066582 0.204 95.071266 0.15 95.074348 0.128 96.044426 0.091 96.068336 0.121 97.076057 0.753 99.05529 1.384 100.956856 0.116 100.99633 0.09 101.003113 1.391 107.060394 6.252 107.064651 0.053 109.063568 0.085 118.967377 0.522 124.065445 0.25 124.076462 0.137 124.08197 0.476 124.086975 100.0 124.089088 1.102 124.092194 0.855 124.095848 1.057 124.098335 0.102 124.103592 0.641 124.108131 0.552 124.11412 0.219 124.11998 0.096 125.070984 11.165 125.073151 0.116 125.076447 0.082 125.079803 0.108 142.071548 0.218 142.097534 39.837002 142.107315 0.768 142.117523 0.285 142.123749 0.327 142.131165 0.136 END IONS BEGIN IONS TITLE=CCMSLIB00010134488 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134488 SCANS=4764 41.038555 1.092 42.033794 2.143 43.017834 0.226 44.049458 6.481 44.051727 0.187 52.018108 0.829 53.038498 1.693 54.033749 18.219 54.037296 0.449 54.039879 0.183 55.041683 0.214 56.049397 2.626 59.930084 0.67 60.044292 9.114 60.049755 0.181 67.041512 0.378 68.049332 7.665 69.044594 1.256 70.064873 0.194 80.049332 2.983 81.044594 96.816002 81.049812 1.863 81.053246 1.572 81.055664 0.931 81.05896 0.431 81.062271 0.245 82.052414 5.018 83.060249 8.776 83.065819 0.144 95.060303 19.886999 95.066772 0.336 95.071266 0.247 95.074348 0.211 96.068466 0.151 97.075928 0.799 99.055237 2.279 100.956856 0.191 100.99633 0.148 101.003113 2.29 107.06031 3.442 118.967377 0.86 124.065445 0.412 124.086937 100.0 124.095802 1.74 124.103592 1.055 124.108131 0.909 124.11412 0.361 124.11998 0.158 125.07093 13.481 125.079803 0.177 142.071548 0.359 142.097534 65.591003 142.107315 1.265 142.117523 0.47 142.123749 0.538 142.131165 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010134489 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134489 SCANS=4765 42.033817 0.267 44.049473 7.202 54.033821 0.77 56.049442 1.372 59.930134 0.317 60.044323 6.029 68.049416 0.409 69.044632 1.75 80.049393 1.613 81.044624 100.0 81.049828 1.821 81.053284 1.485 81.05574 1.165 82.05249 0.401 83.060295 10.642 83.065819 0.231 95.060341 28.598 95.066833 0.525 95.071388 0.313 95.074356 0.338 97.075935 1.286 99.055275 3.669 101.003159 0.603 107.060356 4.333 118.967499 0.42 124.087013 32.898998 124.095726 0.576 124.108025 0.277 125.071022 9.927 142.097672 4.73 END IONS BEGIN IONS TITLE=CCMSLIB00010134490 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134490 SCANS=4766 41.038555 1.128 42.033794 2.214 43.017834 0.234 44.049446 1.929 52.018108 0.857 53.038498 1.749 54.033745 18.818001 54.037296 0.463 54.039879 0.189 55.041683 0.221 56.049381 2.712 59.930096 0.692 60.04427 9.414 60.049755 0.186 67.041512 0.391 68.049332 7.917 69.044571 0.874 70.064873 0.201 80.049301 3.081 81.044563 100.0 81.049789 1.924 81.053207 1.624 81.055588 0.962 81.05896 0.445 81.062271 0.253 82.052406 5.183 83.060211 9.065 95.060265 20.541 95.066719 0.348 95.071182 0.255 95.074348 0.218 96.068466 0.156 97.075813 0.346 99.055199 1.761 107.060272 0.947 124.086906 0.272 125.070908 0.188 END IONS BEGIN IONS TITLE=CCMSLIB00010134491 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134491 SCANS=4767 44.049438 5.125 44.05167 0.14 56.049377 0.627 60.044292 1.436 69.044556 1.158 80.049385 0.284 81.044586 31.865 81.04982 0.595 81.053215 0.54 81.055618 0.292 83.060234 5.911 95.06028 10.93 95.066719 0.148 97.075867 0.408 99.055199 0.638 100.99633 0.148 101.003082 2.29 107.060272 2.517 118.967392 0.713 124.086899 100.0 124.095779 1.74 124.103554 1.055 124.108109 0.909 124.114189 0.361 124.11998 0.158 125.070885 13.468 125.079704 0.165 142.071548 0.359 142.097504 65.591003 142.107376 1.265 142.117523 0.47 142.123749 0.538 142.131165 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010134492 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134492 SCANS=4768 44.049461 8.776 44.051769 0.254 56.049412 1.289 59.930004 0.264 60.044319 3.268 69.044617 1.7 80.049347 0.636 81.044609 68.267998 81.049835 1.412 81.053284 1.051 81.05571 0.696 81.058968 0.278 83.060265 9.255 95.06031 21.496 95.066795 0.39 95.071259 0.273 97.076012 0.897 99.055229 1.792 100.956856 0.259 101.003143 3.037 107.060318 4.661 118.967331 1.165 124.065445 0.558 124.08696 100.0 124.095848 1.81 124.103645 0.964 124.108192 0.884 124.114021 0.323 125.070946 18.254999 125.079895 0.24 142.09761 38.908001 142.107162 0.818 END IONS BEGIN IONS TITLE=CCMSLIB00010134493 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134493 SCANS=4769 41.038555 1.128 42.033794 2.214 43.017857 0.234 44.049442 1.929 52.018108 0.857 53.038498 1.749 54.033745 18.818001 54.036739 0.463 54.03838 0.337 54.039879 0.189 55.041683 0.221 56.049381 2.712 59.930077 0.692 60.044266 9.414 60.049755 0.186 67.041504 0.391 68.049324 7.917 69.044571 0.874 70.064896 0.201 80.049301 3.081 81.044556 100.0 81.049789 1.924 81.0532 1.624 81.055557 0.962 81.05896 0.445 81.062271 0.253 82.052399 5.183 83.060204 9.065 95.060265 20.541 95.066719 0.348 95.071281 0.255 95.074348 0.218 96.068466 0.156 97.075836 0.346 99.055206 1.408 107.060234 0.947 124.086906 0.272 125.070908 0.188 END IONS BEGIN IONS TITLE=CCMSLIB00010134494 PEPMASS=142.097 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=MCE-DRUG NAME=L-histidinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134494 SCANS=4770 44.049458 8.776 44.051769 0.254 56.049397 1.289 59.930004 0.264 60.044308 3.268 69.044617 1.7 80.049347 0.636 81.044594 68.267998 81.04985 1.412 81.053223 1.051 81.055679 0.696 81.058945 0.278 83.060249 9.255 95.060295 21.496 95.06678 0.39 95.071259 0.273 97.076035 0.897 99.055214 1.194 100.956856 0.259 101.003098 0.992 107.06031 4.661 118.967316 1.165 124.065445 0.558 124.086937 100.0 124.095863 1.81 124.103645 0.964 124.108246 0.884 124.114006 0.323 125.070915 18.254999 125.079895 0.24 142.09758 38.908001 142.107269 0.818 END IONS BEGIN IONS TITLE=CCMSLIB00010134495 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134495 SCANS=4771 41.03867 2.433 42.033905 0.578 44.049534 12.627 45.033459 5.054 50.015179 0.619 51.022987 4.524 55.054279 0.183 56.049473 16.066999 56.052639 0.291 57.033623 0.175 58.065128 0.335 58.536633 0.178 62.015137 0.715 63.022945 5.761 65.038597 44.452999 65.040619 0.243 70.065079 2.79 73.064758 4.969 74.023674 1.046 77.038589 1.14 78.046402 0.432 79.054291 0.16 82.065086 0.722 84.044441 0.397 89.038589 1.896 91.05423 95.450996 91.056839 1.137 91.060677 0.394 91.06424 0.501 95.049149 0.866 98.059975 0.442 102.046394 0.483 102.054955 18.502001 102.057121 0.169 102.063057 0.328 103.054283 0.26 105.044746 0.202 105.069893 1.231 115.054268 36.263 115.056763 0.548 116.062096 1.722 116.070702 2.288 117.05735 0.434 117.064903 0.478 117.069901 86.346001 117.072037 1.211 117.074699 0.58 117.077965 0.583 117.08902 0.379 119.085968 0.291 128.062073 0.855 130.06517 0.295 130.086349 56.632 130.088608 0.789 130.09082 0.469 131.085632 0.338 132.080795 0.287 134.085022 0.348 134.096527 27.566 142.086456 0.411 143.085663 1.013 144.080856 0.861 149.713455 0.553 149.715881 1.027 149.718979 0.3 149.721802 0.171 160.104431 0.167 160.112213 31.365 160.127899 0.336 162.128143 0.705 173.517029 0.367 173.524109 0.537 173.526306 0.292 173.530548 0.475 188.107239 0.594 206.118011 1.616 206.154541 0.568 232.133453 0.545 234.094757 0.598 234.127518 0.163 234.135468 0.456 234.138504 0.388 234.149368 100.0 234.163284 0.382 234.192169 0.404 234.205017 0.654 303.171234 15.769 377.207886 11.522 END IONS BEGIN IONS TITLE=CCMSLIB00010134496 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134496 SCANS=4772 44.049461 7.833 45.033409 5.054 56.049374 16.066999 56.052639 0.291 58.065117 0.324 70.065025 2.787 73.064651 3.45 82.064926 0.34 91.054108 31.136999 91.060677 0.394 91.06424 0.501 98.059975 0.442 102.054863 11.549 102.063057 0.328 105.069832 1.042 115.054268 0.9 116.070732 2.288 117.06987 52.195 117.077965 0.583 117.08902 0.379 119.085968 0.291 130.086365 16.974001 134.085022 0.348 134.096542 8.234 142.086487 0.296 143.085724 0.559 160.112274 16.704 160.127899 0.336 162.128235 0.705 173.517029 0.367 173.524017 0.537 173.530548 0.475 206.118088 1.616 206.154709 0.568 232.13324 0.545 234.094757 0.598 234.149414 100.0 234.192169 0.404 234.205017 0.654 303.171234 15.769 377.207886 11.522 END IONS BEGIN IONS TITLE=CCMSLIB00010134497 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134497 SCANS=4773 44.049423 15.008 45.033409 9.684 56.049358 30.783001 56.052639 0.558 58.065117 0.621 70.064964 5.339 73.064598 6.61 82.064926 0.652 91.054092 59.655998 91.060677 0.755 91.06424 0.96 98.059975 0.847 102.054855 22.125999 102.063057 0.628 105.069832 1.996 115.054268 1.725 116.070648 2.639 117.069855 100.0 117.077965 1.116 117.08902 0.726 119.085968 0.558 130.086304 26.305 134.085022 0.667 134.096497 14.072 142.086487 0.568 143.085724 1.07 160.112289 29.570999 160.127899 0.643 173.524017 1.03 206.117538 0.69 234.150314 2.143 END IONS BEGIN IONS TITLE=CCMSLIB00010134498 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134498 SCANS=4774 44.04958 2.572 56.049671 0.751 70.065331 0.575 73.064873 0.737 91.055458 0.454 102.055122 0.603 116.070755 2.288 117.070015 5.81 130.086411 16.974001 134.096558 8.234 160.112259 16.704 162.128235 0.705 173.530807 0.426 206.11821 1.616 206.154709 0.568 232.13324 0.545 234.094742 0.598 234.149399 100.0 234.192169 0.404 234.205185 0.654 303.171112 14.381 377.20755 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010134499 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134499 SCANS=4775 116.070778 1.107 117.070137 0.641 130.086456 2.899 134.096695 1.028 160.112274 2.45 173.517029 0.42 173.530304 0.544 234.094772 0.648 234.149414 100.0 234.204788 0.582 303.171326 18.052999 377.207916 13.191 END IONS BEGIN IONS TITLE=CCMSLIB00010134500 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134500 SCANS=4776 44.049416 15.008 45.033413 9.684 56.049355 30.783001 56.052639 0.558 58.065117 0.621 70.064949 5.339 73.064613 6.61 82.064926 0.652 91.054092 59.655998 91.060677 0.755 91.06424 0.96 98.059975 0.847 102.054848 22.125999 102.063057 0.628 105.069832 1.996 115.054268 1.725 116.070587 2.639 117.069862 100.0 117.077965 1.116 117.08902 0.726 119.085968 0.558 130.086334 26.305 134.085022 0.667 134.096527 14.072 142.086487 0.568 143.085724 1.07 160.11232 29.570999 160.127899 0.643 173.523163 1.018 206.117538 0.69 234.150314 2.143 END IONS BEGIN IONS TITLE=CCMSLIB00010134501 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134501 SCANS=4777 44.049622 2.572 56.049671 0.751 70.065331 0.575 73.064873 0.737 91.055458 0.454 102.055122 0.603 116.070854 2.288 117.070091 5.81 130.086487 16.974001 134.096664 8.234 160.112335 16.704 162.128235 0.705 206.11821 1.616 206.154709 0.568 232.13324 0.545 234.094742 0.598 234.149414 100.0 234.192169 0.404 234.205185 0.654 303.171112 14.381 377.20755 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010134502 PEPMASS=377.207 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=MCE-DRUG NAME=enalapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 INCHIAUX=GBXSMTUPTTWBMN-XIRDDKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134502 SCANS=4778 116.070778 1.107 117.070137 0.641 130.086456 2.899 134.096695 1.028 160.112274 2.45 173.530304 0.544 234.094772 0.648 234.149445 100.0 234.204788 0.582 303.171295 18.052999 377.207825 13.191 END IONS BEGIN IONS TITLE=CCMSLIB00010134503 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134503 SCANS=4779 42.244041 0.562 42.246231 0.801 69.044487 0.427 79.053886 2.527 81.069595 10.647 91.053879 0.467 115.054001 1.684 116.049164 0.669 117.056923 1.079 118.064804 0.593 119.059906 0.712 119.072685 0.703 129.044769 0.645 130.064774 1.03 131.059982 1.212 132.080338 0.844 135.054977 0.387 140.049225 0.688 142.052231 0.739 142.065094 1.045 143.060486 0.754 144.05542 1.199 144.080429 1.393 145.075867 1.364 146.07106 0.717 149.708984 1.042 149.712036 1.844 149.715012 1.915 149.71788 2.001 149.721634 0.878 149.723389 0.792 155.060242 0.539 156.055084 1.718 156.068207 1.212 157.075729 6.411 158.058426 0.542 158.071136 0.546 158.083664 4.438 159.06723 0.473 159.091431 3.974 167.06044 0.757 168.06813 0.863 169.076065 3.348 170.070877 0.951 170.084213 1.042 171.066452 2.945 171.091705 1.017 172.08728 0.732 173.081787 1.354 173.518204 0.609 173.520782 0.826 173.523392 0.805 173.525421 0.847 173.528503 0.727 183.066315 1.671 184.087021 9.576 184.105789 0.424 186.10257 5.082 194.071014 1.119 195.066498 0.58 196.072784 0.592 196.089676 0.53 198.076218 0.428 199.097641 1.596 200.092865 1.367 210.077759 0.619 211.097931 8.864 212.093262 1.118 213.113495 4.824 224.092682 1.509 225.100754 0.621 228.087936 0.937 238.108856 2.524 239.115921 0.95 240.094986 0.551 240.124435 100.0 240.181168 0.898 251.11615 0.983 252.124298 1.124 258.134583 0.67 266.104462 0.725 267.107483 1.012 268.08493 0.537 268.119293 86.905998 268.15271 0.629 268.186584 0.68 278.140259 0.76 286.129181 0.737 320.186554 1.491 348.18158 24.669001 380.150909 0.609 380.166565 0.65 380.208435 37.339001 398.219269 10.594 END IONS BEGIN IONS TITLE=CCMSLIB00010134504 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134504 SCANS=4780 42.244041 0.562 42.246231 0.801 79.053894 2.527 81.069588 10.647 149.710602 0.98 159.091522 1.115 173.081726 0.726 184.086914 0.669 186.102371 0.712 199.097183 0.972 211.097656 2.808 213.113419 3.708 228.087936 0.937 238.108643 2.524 239.115692 0.95 240.124268 100.0 240.181168 0.898 251.11615 0.983 252.124298 1.124 258.134583 0.67 266.104462 0.725 267.106903 1.012 268.119202 86.905998 268.186584 0.68 278.140259 0.76 286.129181 0.737 320.186554 1.461 348.181671 24.669001 380.150909 0.609 380.166565 0.65 380.208435 37.339001 398.219269 10.594 END IONS BEGIN IONS TITLE=CCMSLIB00010134505 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134505 SCANS=4781 42.244041 1.506 42.246262 2.145 149.709488 2.038 268.119507 21.916 348.181946 19.365 380.150909 1.63 380.166565 1.74 380.208679 100.0 398.219269 28.372999 END IONS BEGIN IONS TITLE=CCMSLIB00010134506 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134506 SCANS=4782 79.053894 2.527 81.069557 10.647 149.711472 0.98 159.091522 1.115 173.081726 0.726 184.086914 0.669 186.102371 0.712 199.097183 0.972 211.097656 2.808 213.113419 3.708 228.087936 0.937 238.108643 2.524 239.115692 0.95 240.124268 100.0 240.181168 0.898 251.11615 0.983 252.124298 1.124 258.134583 0.67 266.104462 0.725 267.107391 1.012 268.11908 86.905998 268.186584 0.68 278.140259 0.76 320.186432 1.461 END IONS BEGIN IONS TITLE=CCMSLIB00010134507 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134507 SCANS=4783 42.246181 0.842 81.069832 2.393 240.124634 3.347 267.106232 1.195 268.119324 100.0 286.129181 1.165 320.186676 1.925 348.18158 39.002998 380.208069 36.082001 END IONS BEGIN IONS TITLE=CCMSLIB00010134508 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134508 SCANS=4784 41.038464 5.04 42.033691 7.639 43.054077 1.127 44.049316 3.158 49.025089 0.757 49.027988 1.018 53.038376 1.148 55.053997 22.07 56.049232 12.923 57.057018 1.397 57.069599 1.165 65.038231 2.025 67.041489 0.662 67.053871 25.657 68.049149 20.587999 69.056984 14.979 69.069519 4.686 70.064781 4.221 77.03846 0.645 79.053871 2.971 80.048958 1.999 81.056946 0.62 81.069504 4.4 82.064735 5.011 83.072647 2.584 84.080391 9.001 85.088158 3.517 91.05381 2.244 93.069511 1.438 94.064674 2.767 95.048676 1.048 95.072517 1.56 95.085205 3.307 96.080368 2.05 97.10096 1.862 98.096069 46.219002 107.048889 1.114 109.100807 10.882 110.095863 0.588 112.111694 7.883 119.048798 0.741 121.064438 5.209 121.100754 0.723 126.127335 88.738998 126.136589 1.222 126.148514 0.735 128.06192 1.202 134.059769 1.757 135.067551 5.315 136.075394 0.878 138.127441 100.0 138.137344 1.589 140.130768 0.558 140.143051 52.040001 140.153168 0.867 149.707947 0.925 149.712143 1.601 149.7155 1.714 149.719604 1.547 149.725876 0.614 173.517029 0.594 173.519302 0.891 173.525055 1.083 173.531052 0.6 232.169495 0.998 246.185135 2.82 258.185181 1.697 260.200806 1.61 273.196228 2.263 274.205017 0.675 275.212006 1.14 276.196045 21.115999 441.241821 42.229 END IONS BEGIN IONS TITLE=CCMSLIB00010134509 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134509 SCANS=4785 42.033672 2.047 44.049294 7.478 49.025089 1.793 49.027988 2.411 55.053982 5.024 56.049213 16.979 57.057041 2.693 57.069611 2.76 67.053825 4.446 69.069496 11.097 70.064758 5.347 79.05381 1.957 81.069473 5.064 82.064713 11.703 84.080376 21.313999 85.088165 8.328 91.053856 1.991 93.069397 1.825 95.08519 2.858 98.096016 28.655001 107.048889 2.637 109.100761 1.754 112.111694 14.439 119.048798 1.754 121.064415 12.336 126.127274 20.295 134.059677 4.161 135.067551 12.586 136.075394 2.08 138.127411 13.548 140.130768 1.321 140.143036 65.413002 173.518478 2.11 173.520828 1.802 173.524872 2.564 232.169495 2.364 246.185135 6.677 258.185181 4.019 260.200806 3.812 273.196228 5.358 274.205017 1.599 275.212006 2.7 276.196167 42.236 441.241821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134510 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134510 SCANS=4786 42.033672 3.13 44.049294 11.432 55.053982 7.68 56.049213 25.957001 57.057041 4.117 57.069611 4.219 67.053825 6.796 69.069496 16.964001 70.064758 8.175 79.05381 2.991 81.069473 7.742 82.064713 17.891001 84.080376 32.584 85.088165 12.732 91.053856 3.044 93.069397 2.79 95.08519 4.369 98.096016 43.806 107.048889 4.032 109.100761 2.682 112.111694 22.073 119.048798 2.681 121.064415 18.858 126.127274 31.025 134.059677 6.362 135.067551 19.240999 136.075394 3.18 138.127411 20.712 140.130768 2.02 140.143036 100.0 173.524872 3.92 232.169495 3.614 246.185135 10.208 258.185181 6.144 260.200806 5.828 273.196228 8.191 274.205017 2.444 275.212006 4.127 276.196167 64.569 END IONS BEGIN IONS TITLE=CCMSLIB00010134511 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134511 SCANS=4787 49.025089 1.793 49.027988 2.411 173.518478 2.11 173.520828 1.802 441.241821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134512 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134512 SCANS=4788 42.033684 2.977 44.049282 9.757 55.05389 7.681 56.049175 23.066 57.056992 3.204 57.069511 4.219 67.053818 6.797 69.069443 16.761999 70.064713 8.175 81.069427 7.743 82.064674 17.893 84.080307 32.587002 85.088165 12.733 91.053795 3.044 93.06929 2.79 95.085075 4.37 98.09597 43.811001 107.048897 3.552 109.100693 2.682 112.111664 22.076 121.064423 16.436001 126.127251 31.028999 134.059402 4.637 135.06749 19.243 136.075333 3.181 138.12735 20.582001 140.14296 100.0 232.169556 3.27 246.185226 10.209 258.184937 6.145 260.200775 5.829 273.19635 8.192 274.204742 2.444 275.211853 4.127 276.196136 64.575996 END IONS BEGIN IONS TITLE=CCMSLIB00010134513 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134513 SCANS=4789 49.025089 1.793 49.027988 2.411 173.518478 2.11 441.24173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134519 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134519 SCANS=4795 51.022717 1.838 52.03056 1.1 55.798519 0.796 55.802029 1.057 56.049465 0.792 57.057205 1.521 63.022606 1.022 64.030434 1.679 65.038277 7.048 77.038223 7.356 78.046043 13.317 79.053886 3.469 80.04921 0.786 86.060196 0.532 91.054016 0.527 92.025284 7.063 92.049026 1.009 93.03315 1.274 95.048775 5.76 104.049126 4.404 105.04438 1.518 105.057121 1.394 106.064812 5.581 107.048805 1.536 107.060059 2.717 107.072647 1.514 108.056648 8.501 109.064453 0.826 118.064804 0.616 119.072563 0.569 120.044136 1.243 121.065117 0.456 122.072411 1.727 125.059334 4.034 132.080627 1.035 133.076233 0.536 134.059814 7.826 134.071991 0.356 134.083923 0.418 134.096481 0.657 135.05513 3.019 135.05838 1.079 135.067734 64.568001 135.078629 0.47 135.091965 0.492 136.075577 1.438 147.068573 0.567 148.063202 0.583 148.075745 1.209 149.071426 0.385 149.083511 2.164 149.70842 1.088 149.711594 1.292 149.715179 1.099 149.718185 2.03 149.721252 1.552 149.723618 0.82 150.078568 3.604 150.091187 5.425 160.06282 0.534 160.076279 0.534 162.055298 0.45 162.076309 0.414 162.0914 7.69 163.099182 3.906 164.107071 1.393 165.102203 2.423 166.086472 0.427 167.094696 0.731 173.515564 0.579 173.518417 0.718 173.522995 0.827 173.525375 0.786 173.527542 0.777 173.531158 0.611 173.533905 0.46 175.08696 0.535 177.0784 1.303 177.103134 0.525 178.086411 20.139999 178.104614 0.429 178.108597 0.507 182.117752 1.41 192.102036 11.58 193.109787 100.0 193.151505 0.717 205.097397 0.793 207.112686 1.493 208.120926 17.98 233.052536 3.542 246.084274 1.999 265.058868 0.395 290.054047 1.718 320.064514 2.712 334.077026 0.453 343.079193 0.415 353.078033 0.745 354.08606 0.83 361.088654 0.4 362.098755 0.449 368.088501 0.372 373.090485 1.26 381.09668 4.141 382.104431 0.451 384.095123 0.892 389.118195 3.066 393.096619 1.555 394.103729 0.862 395.111786 1.262 398.099731 0.561 403.157867 0.425 405.172333 2.64 410.161591 1.059 416.207245 2.098 419.131653 1.028 439.138214 7.424 440.144928 2.881 442.187653 1.509 442.192383 0.638 451.157745 3.621 456.139893 3.57 471.163666 16.934 502.205444 45.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010134520 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134520 SCANS=4796 55.798519 0.796 55.802029 1.057 56.049465 0.792 57.057281 1.521 78.046371 0.518 86.060196 0.532 106.065086 0.765 108.056938 1.275 120.044479 0.707 121.065117 0.456 122.072472 1.727 132.080826 1.035 133.076233 0.536 134.060272 1.07 134.071991 0.356 134.083923 0.418 135.05838 1.079 135.067871 64.568001 135.091965 0.492 136.07579 1.438 147.068573 0.567 148.063202 0.583 148.075821 1.209 149.071426 0.385 149.083572 2.164 150.078735 3.501 150.091537 2.497 160.06282 0.534 160.076279 0.534 162.055298 0.45 162.076309 0.414 162.091461 7.69 163.099258 3.906 164.107162 1.393 165.102509 2.423 166.086472 0.427 167.094696 0.731 173.51503 0.522 173.517471 0.635 173.52298 0.827 173.532257 0.466 175.08696 0.535 177.078644 1.303 177.103134 0.525 178.086517 19.238001 178.108597 0.507 182.117752 1.41 192.102127 11.58 193.109802 100.0 193.151505 0.717 205.097397 0.793 207.1129 1.493 208.120987 17.98 233.052536 3.542 246.084274 1.999 265.058868 0.395 290.054047 1.718 320.064514 2.712 334.077026 0.453 343.079193 0.415 353.078033 0.745 354.08606 0.83 361.088654 0.4 362.098755 0.449 368.088501 0.372 373.090485 1.26 381.09668 4.141 382.104431 0.451 384.095123 0.892 389.118195 3.066 393.096619 1.555 394.103729 0.862 395.111786 1.262 398.099731 0.561 403.157867 0.425 405.172333 2.64 410.161591 1.059 416.207245 2.098 419.131653 1.028 439.138214 7.424 440.144928 2.881 442.187653 1.509 442.192383 0.638 451.157745 3.621 456.139893 3.57 471.163666 16.934 502.205444 45.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010134521 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134521 SCANS=4797 55.798519 1.75 55.802029 2.322 173.517563 1.396 173.53183 0.915 193.109512 0.999 416.20578 0.997 442.192383 1.402 471.165466 4.369 502.205444 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134522 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134522 SCANS=4798 56.049465 1.227 57.057281 2.356 78.046371 0.802 86.060196 0.824 106.065086 1.185 108.056938 1.974 120.044479 1.095 121.065117 0.707 122.072586 2.675 132.080856 1.603 133.076233 0.829 134.060272 1.658 134.071991 0.551 134.083923 0.647 135.05838 1.671 135.067917 100.0 135.091965 0.762 136.075806 2.227 147.068573 0.879 148.063202 0.902 148.075821 1.873 149.071426 0.597 149.083694 3.351 150.078735 5.421 150.091583 3.868 160.06282 0.827 160.076279 0.827 162.055298 0.697 162.076309 0.642 162.091537 11.91 163.099426 6.05 164.10733 2.157 165.102509 3.753 166.086472 0.662 167.094696 1.132 173.51503 0.809 173.522507 1.28 173.532639 0.721 175.08696 0.829 177.078705 2.019 177.103134 0.813 178.08667 29.795 178.108597 0.785 182.118271 1.42 192.102249 17.934 193.110031 84.634003 205.097397 1.228 207.112915 2.009 208.121109 27.847 233.052536 5.486 246.084259 3.096 265.058868 0.612 290.054291 2.661 320.065338 2.398 334.077026 0.701 343.079193 0.642 353.078033 1.155 354.08606 1.285 361.088654 0.619 362.098755 0.695 368.088501 0.576 373.090485 1.951 381.096863 6.413 382.104431 0.699 384.09491 0.731 389.1185 4.748 393.097534 2.174 394.105469 1.245 395.112427 1.568 398.099731 0.868 403.157867 0.659 405.174652 1.15 410.162201 1.417 419.131653 1.592 439.138763 11.498 440.146088 1.926 451.158966 1.741 456.141998 0.918 471.165466 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010134523 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134523 SCANS=4799 122.072212 0.724 132.08078 0.543 135.067719 15.588 136.075729 0.576 149.083221 0.802 150.091415 0.94 162.091263 2.83 163.098984 2.453 164.10675 0.575 173.51738 0.579 173.523499 0.757 177.078537 0.829 178.086243 10.061 182.117416 1.41 192.101822 4.864 193.109665 100.0 193.151505 0.717 207.112885 1.493 208.120743 9.801 246.08432 0.53 290.053558 0.922 320.064056 2.712 381.095703 0.882 384.095245 0.892 389.116791 0.699 393.095764 1.555 394.102112 0.862 395.111298 1.262 405.171692 2.64 410.161072 1.059 416.207581 2.098 439.137604 6.819 440.14444 2.881 442.187653 1.509 451.157349 3.621 456.139526 3.57 471.163391 16.934 502.205231 1.199 END IONS BEGIN IONS TITLE=CCMSLIB00010134524 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134524 SCANS=4800 55.798519 1.75 55.802029 2.322 173.53183 0.915 193.109512 0.999 416.20578 0.997 442.192383 1.402 471.165283 4.369 502.205444 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134525 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134525 SCANS=4801 56.049465 1.227 57.057281 2.356 78.046371 0.802 86.060196 0.824 106.065086 1.185 108.056938 1.974 120.044479 1.095 121.065117 0.707 122.072723 2.675 132.080856 1.603 133.076233 0.829 134.060272 1.658 134.071991 0.551 134.083923 0.647 135.05838 1.671 135.067947 100.0 135.091965 0.762 136.075806 2.227 147.068573 0.879 148.063202 0.902 148.075821 1.873 149.071426 0.597 149.083694 3.351 150.078796 5.421 150.091629 3.868 160.06282 0.827 160.076279 0.827 162.055298 0.697 162.076309 0.642 162.091537 11.91 163.099472 6.05 164.10733 2.157 165.102539 3.753 166.086472 0.662 167.094696 1.132 173.522507 1.28 175.08696 0.829 177.078705 2.019 177.103134 0.813 178.086685 29.795 178.108597 0.785 182.118271 1.42 192.102234 17.934 193.110031 84.634003 205.097397 1.228 207.112915 2.009 208.121094 27.847 233.052628 5.486 246.084259 3.096 265.058868 0.612 290.054291 2.661 320.065338 2.398 334.077026 0.701 343.079193 0.642 353.078033 1.155 354.08606 1.285 361.088654 0.619 362.098755 0.695 368.088501 0.576 373.090485 1.951 381.096741 6.413 382.104431 0.699 384.09491 0.731 389.1185 4.748 393.097534 2.174 394.105469 1.245 395.112427 1.568 398.099731 0.868 403.157867 0.659 405.174652 1.15 410.162201 1.417 419.131653 1.592 439.138458 11.498 440.146118 1.926 451.158966 1.741 456.141998 0.918 471.165466 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010134526 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134526 SCANS=4802 122.072212 0.724 132.08078 0.543 135.067734 15.588 136.075729 0.576 149.083221 0.802 150.091415 0.94 162.091217 2.83 163.098984 2.453 164.10675 0.575 173.51738 0.579 177.078537 0.829 178.086273 10.061 182.117416 1.41 192.101822 4.864 193.10965 100.0 193.151505 0.717 207.112885 1.493 208.120712 9.801 246.08432 0.53 290.053558 0.922 320.063812 2.712 381.095703 0.882 384.095245 0.892 389.116791 0.699 393.095764 1.555 394.102112 0.862 395.111298 1.262 405.171692 2.64 410.161072 1.059 416.207581 2.098 439.137268 6.819 440.144501 2.881 442.187653 1.509 451.157104 3.621 456.139526 3.57 471.162964 16.934 502.205231 1.199 END IONS BEGIN IONS TITLE=CCMSLIB00010134527 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134527 SCANS=4803 41.038464 0.799 42.033688 1.439 44.049316 12.034 53.038277 1.213 55.05394 1.129 56.049469 0.72 57.471035 0.893 57.474689 1.114 58.064842 37.980999 58.068279 1.17 68.049568 0.611 69.044373 2.453 69.069504 2.342 70.064758 7.556 79.053833 9.455 80.04911 0.579 81.069473 22.863001 82.064743 4.235 83.059998 2.791 83.07251 0.807 84.080383 100.0 84.08609 2.235 84.089401 2.022 84.092125 0.872 95.048859 0.633 96.080437 2.482 97.075699 1.925 97.088326 0.821 98.096062 9.538 100.111679 3.944 110.096046 5.525 111.103836 1.993 112.111694 58.619999 112.119492 0.722 112.124931 0.553 117.044548 0.688 124.111626 0.848 125.106865 0.916 127.122482 2.705 129.138229 4.141 131.059998 0.796 145.039078 0.784 149.707123 0.724 149.710556 1.166 149.712784 1.77 149.715561 1.942 149.718826 1.544 149.721649 1.129 149.722824 0.824 149.72757 0.73 154.060974 0.649 155.059998 1.378 158.046661 0.667 158.070694 0.638 159.055557 0.62 164.080917 0.561 166.097305 7.173 170.071442 0.679 171.078888 0.813 173.514114 0.58 173.516739 0.651 173.518158 1.026 173.522736 1.103 173.524979 0.972 173.528275 0.981 173.530884 0.801 183.054962 0.955 186.065674 1.115 191.084717 2.683 197.082169 0.718 198.089325 0.98 211.061111 1.509 212.06958 1.169 213.076431 1.398 216.105057 0.973 225.077148 5.609 226.085068 1.529 227.093216 0.59 239.056458 1.047 239.092453 0.733 241.071686 0.644 253.071869 2.461 254.079559 3.36 255.089798 1.055 255.123932 10.465 256.095825 0.814 267.123779 1.029 269.103577 0.703 269.140076 0.863 278.116302 1.548 282.112396 0.667 283.119171 68.374001 284.126831 2.92 285.134735 1.068 296.126495 2.13 297.134705 2.81 299.114075 22.902 313.127258 0.582 313.13089 0.864 325.166077 16.035 326.173401 2.615 364.107544 0.934 517.258667 48.912998 END IONS BEGIN IONS TITLE=CCMSLIB00010134528 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134528 SCANS=4804 42.033737 1.439 44.049313 12.034 53.038277 1.213 55.053928 1.129 56.049469 0.72 57.471035 0.893 57.474689 1.114 58.064842 37.980999 58.068279 1.17 68.049568 0.611 69.069504 2.342 70.064781 7.556 79.053841 9.455 81.069473 22.863001 82.064743 4.235 83.059998 2.791 83.07251 0.807 84.080383 100.0 84.08609 2.235 84.089401 2.022 84.092125 0.872 95.048859 0.633 96.080437 2.482 97.088326 0.821 98.096062 9.538 100.111679 3.944 110.096046 5.525 111.103836 1.993 112.111687 58.619999 112.119492 0.722 112.124931 0.553 124.111626 0.848 125.106865 0.916 127.122482 2.705 129.138229 4.141 149.710571 0.786 149.713409 1.77 149.72757 0.73 164.080917 0.561 166.097366 1.889 173.524094 1.069 173.530487 0.801 191.084717 2.683 216.105057 0.973 227.093216 0.59 241.071686 0.644 254.079971 1.347 255.089783 1.055 255.124008 10.434 256.095581 0.772 267.123779 1.029 269.103577 0.703 269.140076 0.863 278.116302 1.548 282.112396 0.667 283.119171 68.374001 284.126923 2.92 285.134735 1.068 296.126495 2.13 297.134705 2.81 299.114105 22.902 313.127258 0.582 313.13089 0.864 325.166046 16.035 326.173584 2.615 364.107544 0.934 517.258667 48.912998 END IONS BEGIN IONS TITLE=CCMSLIB00010134529 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134529 SCANS=4805 57.471035 1.826 57.474689 2.277 112.11158 1.716 149.713409 3.618 149.72757 1.492 173.524124 2.04 173.530792 1.485 216.105057 1.99 517.258667 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134530 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134530 SCANS=4806 42.033737 1.439 44.049313 12.034 53.038277 1.213 55.053928 1.129 56.049469 0.72 58.064842 37.980999 58.068279 1.17 68.049568 0.611 69.069504 2.342 70.064781 7.556 79.053841 9.455 81.069473 22.863001 82.064743 4.235 83.059998 2.791 83.07251 0.807 84.080383 100.0 84.08609 2.235 84.089401 2.022 84.092125 0.872 95.048859 0.633 96.080437 2.482 97.088326 0.821 98.096062 9.538 100.111679 3.944 110.096046 5.525 111.103836 1.993 112.111694 58.619999 112.119492 0.722 112.124931 0.553 124.111626 0.848 125.106865 0.916 127.122482 2.705 129.138229 4.141 149.710571 0.786 164.080917 0.561 166.097366 1.889 173.524078 1.069 173.530197 0.801 191.084717 2.683 216.105072 0.746 227.093216 0.59 241.071686 0.644 254.079971 1.347 255.089783 1.055 255.124008 10.434 256.095581 0.772 267.123779 1.029 269.103577 0.703 269.140076 0.863 278.116302 1.548 282.112396 0.667 283.119171 68.374001 284.126923 2.92 285.134735 1.068 296.126495 2.13 297.134705 2.81 299.114105 22.902 313.127258 0.582 313.13089 0.864 325.166046 16.035 326.173584 2.615 364.107544 0.934 END IONS BEGIN IONS TITLE=CCMSLIB00010134531 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134531 SCANS=4807 57.471035 1.826 57.474689 2.277 112.11158 1.716 149.713409 3.618 149.72757 1.492 173.524124 2.04 216.105057 1.99 517.258545 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134532 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134532 SCANS=4808 42.033836 1.439 44.049412 12.034 53.038368 1.213 55.05407 1.129 56.049469 0.72 58.064964 37.980999 58.068192 0.686 68.049568 0.611 69.069626 2.342 70.064911 7.556 79.053978 9.455 81.069611 22.863001 82.064896 4.235 83.06012 2.791 83.072662 0.807 84.080536 100.0 84.085884 1.617 84.089714 1.531 84.092125 0.872 95.048859 0.633 96.080574 2.482 97.088348 0.821 98.096191 9.538 100.111801 3.944 110.096184 5.525 111.103996 1.993 112.111839 58.619999 112.119492 0.722 124.111938 0.848 125.107002 0.916 127.12265 2.705 129.138504 4.141 149.710571 0.786 166.097733 1.889 173.529678 0.801 191.084793 2.683 216.105988 0.649 227.093216 0.59 241.071335 0.589 254.080307 1.347 255.091278 0.668 255.12413 10.434 256.095123 0.643 267.124237 0.735 269.103577 0.703 269.140076 0.863 278.116486 1.548 283.119232 66.191002 284.126984 2.433 285.134491 1.068 296.126801 2.13 297.134827 2.762 299.114197 22.902 313.127258 0.582 325.166107 15.255 326.173523 2.403 364.107422 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134533 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134533 SCANS=4809 41.038464 1.305 42.033707 0.865 43.017921 0.238 44.049416 0.94 51.022739 0.572 53.038658 0.686 54.024567 0.207 54.027756 0.172 55.017834 0.51 55.054165 4.066 56.049347 0.366 57.033497 0.431 57.05711 0.677 57.069866 0.786 57.590263 0.375 57.593922 0.244 58.065052 6.024 59.068474 0.723 63.022594 0.483 65.038322 1.249 67.041443 0.167 67.053963 7.726 68.049171 3.043 69.033447 0.298 69.069786 2.851 70.064949 1.488 71.049072 0.886 71.068443 0.161 71.085487 0.194 73.064522 0.218 76.030396 0.199 77.038338 0.606 78.046196 0.323 79.054092 5.538 80.057526 0.279 81.069771 17.24 81.074478 0.221 82.064842 2.959 82.073158 0.745 83.049072 0.974 83.060387 0.479 83.072624 1.948 83.085472 1.407 84.080696 14.413 84.085625 0.191 85.064743 0.527 85.078056 0.206 85.084038 3.164 89.038124 0.584 91.054008 2.761 93.069679 7.565 94.06469 0.373 95.048927 0.996 95.072662 0.336 95.08535 8.676 95.092964 0.15 96.080521 2.09 97.064751 1.44 97.101158 1.649 98.096321 1.803 99.043999 1.934 99.08046 0.229 99.099846 0.404 100.112083 1.005 101.11541 0.244 102.045998 0.514 103.054054 0.146 105.069778 6.577 107.049179 0.206 107.085449 8.445 109.064751 2.528 109.088165 0.199 109.101135 5.254 109.110046 0.164 110.096375 0.723 111.080421 1.132 111.103905 0.24 111.117294 0.189 112.103508 0.173 112.111969 12.432 113.059769 0.24 113.096489 0.172 113.11544 4.112 115.053932 2.249 117.069946 1.215 119.08551 11.031 121.064751 1.676 121.10112 7.576 121.11145 0.181 122.095901 0.189 123.080353 1.916 123.116776 2.161 124.090424 0.327 124.111908 64.514 124.12146 0.409 124.128647 0.458 124.133034 0.55 124.139328 0.16 125.096085 1.352 125.119537 0.252 126.046196 0.244 127.122871 0.595 128.061752 1.5 128.126495 0.184 129.069855 0.707 129.13858 1.826 130.14209 0.62 131.08551 3.764 133.064896 0.348 133.101135 9.323 135.08046 2.068 135.116806 3.211 137.096085 1.26 137.132492 1.063 139.075394 0.221 139.111908 0.436 141.069763 0.358 142.07785 0.321 143.085587 2.203 144.093628 0.247 145.101242 6.003 147.08049 1.247 147.116837 6.225 149.09613 5.964 149.132431 2.811 149.704254 0.214 149.712555 0.358 149.718567 0.356 149.721161 0.197 149.725235 0.264 151.111801 0.629 151.148026 0.182 153.127441 0.19 155.085449 1.175 156.084091 3.848 157.101151 3.317 158.109268 0.333 159.080582 0.478 159.116821 5.572 159.132248 0.187 161.096207 2.037 161.132446 4.509 163.111771 18.990999 163.147949 1.916 164.062515 0.169 165.069778 0.774 165.090836 0.236 165.127502 1.582 166.097504 0.236 167.107315 0.224 168.093521 0.182 169.101273 2.006 170.10907 0.406 171.117004 2.792 171.133926 0.175 172.124939 0.181 173.096222 0.69 173.132614 4.752 173.518005 0.263 173.521729 0.353 173.525894 0.305 173.529221 0.286 175.111969 4.32 175.148285 4.45 177.109955 0.164 177.127594 5.598 177.164032 0.707 179.143448 0.666 182.1091 0.448 183.116959 1.615 185.132645 2.958 187.111908 0.907 187.148239 3.694 189.127457 2.01 189.163986 1.194 191.085098 1.654 191.143127 1.599 192.08786 0.623 193.122421 0.64 193.158447 0.657 196.124619 0.403 197.132568 2.124 198.140106 0.158 199.148209 1.9 201.127701 0.776 201.16394 2.106 203.143173 3.019 203.179657 0.544 205.122559 0.247 205.159042 0.956 207.13826 0.17 210.139877 0.148 211.148361 2.614 212.157394 0.194 213.164108 1.094 215.143372 1.493 215.179794 1.335 216.105469 100.0 216.143692 0.56 216.154678 0.644 217.158844 1.193 219.174759 0.229 221.153839 1.662 225.164154 1.177 227.179718 2.193 229.158936 1.147 229.195282 1.671 231.1745 0.41 233.153885 0.649 233.190384 0.314 235.169373 0.568 239.17984 0.419 241.195145 0.662 243.175003 0.299 243.210526 0.299 245.190109 5.515 247.17009 0.295 247.205399 0.186 254.079071 0.152 255.086853 0.205 255.123978 0.738 255.211304 0.165 256.127289 0.809 257.190765 0.21 257.226318 1.549 259.205261 0.202 267.210693 2.596 273.220245 0.218 275.237946 0.365 283.119202 4.444 284.122284 6.317 284.159851 0.163 285.131134 0.35 285.221741 5.442 285.258728 0.165 297.133209 0.253 298.136719 0.185 299.113922 1.535 300.117126 2.009 303.232178 3.118 325.165894 0.918 326.16922 2.499 327.177338 0.217 419.158203 0.196 475.218597 0.299 518.258301 6.133 518.329895 13.265 END IONS BEGIN IONS TITLE=CCMSLIB00010134534 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134534 SCANS=4810 43.017921 0.238 44.049538 0.94 53.038658 0.686 54.024567 0.207 54.027756 0.172 55.017887 0.51 55.054207 4.066 56.049599 0.16 57.033497 0.431 57.057362 0.167 57.069866 0.786 57.590263 0.375 57.593922 0.244 58.065094 6.024 59.068474 0.723 65.038643 0.421 67.054153 5.188 68.049576 0.294 69.033447 0.298 69.069786 2.851 70.065086 1.488 71.049072 0.886 71.068443 0.161 71.085487 0.194 73.064522 0.218 77.038757 0.329 79.054131 5.538 80.057526 0.279 81.069778 17.24 81.074478 0.221 82.06514 1.412 82.073158 0.745 83.049072 0.974 83.060387 0.479 83.072945 0.481 83.085472 1.407 84.080696 14.413 84.085625 0.191 85.064743 0.527 85.078056 0.206 85.084038 3.164 91.054192 2.761 93.069771 7.565 95.049103 0.996 95.085434 8.676 95.092964 0.15 96.080757 1.033 97.064751 1.44 97.101158 1.649 98.096413 1.803 99.043999 1.934 99.08046 0.229 99.099846 0.404 100.112083 1.005 101.11541 0.244 103.054054 0.146 105.069801 6.577 107.049179 0.206 107.085464 8.445 109.064751 2.528 109.101135 5.254 109.110046 0.164 110.096474 0.723 111.080421 1.132 111.103905 0.24 111.117294 0.189 112.112038 12.432 113.059769 0.24 113.096489 0.172 113.11544 4.112 117.069946 1.215 119.085526 11.031 121.064751 1.676 121.101158 7.576 121.11145 0.181 123.080376 1.916 123.116814 2.161 124.090424 0.327 124.112022 64.514 124.122444 0.168 124.128845 0.458 124.133156 0.55 124.139328 0.16 125.096085 1.352 125.119087 0.161 127.122871 0.595 128.062149 0.207 128.126495 0.184 129.069855 0.707 129.13858 1.826 130.14209 0.62 131.08551 3.764 133.064896 0.348 133.101181 9.323 135.08046 2.068 135.116791 3.211 137.096085 1.26 137.132492 1.063 139.075394 0.221 139.111908 0.436 141.069916 0.343 142.07785 0.321 143.085587 2.203 144.093628 0.247 145.101242 6.003 147.08049 1.247 147.116837 6.225 149.09613 5.964 149.132431 2.811 149.704254 0.214 149.725235 0.264 151.111801 0.629 151.148026 0.182 153.127441 0.19 155.085449 1.175 156.084137 3.848 157.101151 3.317 158.109268 0.333 159.080582 0.478 159.116821 5.572 159.132248 0.187 161.096207 2.037 161.132446 4.509 163.111771 18.990999 163.147949 1.916 165.090836 0.236 165.127502 1.582 166.097504 0.236 167.107315 0.224 168.093521 0.182 169.101273 2.006 170.10907 0.406 171.117004 2.792 171.133926 0.175 172.124939 0.181 173.096222 0.69 173.132614 4.752 173.517776 0.263 173.520508 0.257 173.522797 0.314 173.529068 0.276 175.111969 4.32 175.148285 4.45 177.109955 0.164 177.127594 5.598 177.164032 0.707 179.143448 0.666 182.1091 0.448 183.116959 1.615 185.132645 2.958 187.111908 0.907 187.148239 3.694 189.127457 2.01 189.163986 1.194 191.085098 1.654 191.143127 1.599 192.08786 0.623 193.122421 0.64 193.158447 0.657 196.124619 0.403 197.132568 2.124 198.140106 0.158 199.148209 1.9 201.127701 0.776 201.16394 2.106 203.143173 3.019 203.179657 0.544 205.122559 0.247 205.159042 0.956 207.13826 0.17 210.139877 0.148 211.148361 2.614 212.157394 0.194 213.164108 1.094 215.143387 1.493 215.179794 1.335 216.105469 100.0 216.143692 0.56 216.154678 0.644 217.158844 1.193 219.174759 0.229 221.153839 1.662 225.164154 1.177 227.179718 2.193 229.158936 1.147 229.195282 1.671 231.1745 0.41 233.153885 0.649 233.190384 0.314 235.169373 0.568 239.17984 0.419 241.195145 0.662 243.175003 0.299 243.210526 0.299 245.190109 5.515 247.17009 0.295 247.205399 0.186 254.079071 0.152 255.086853 0.205 255.123978 0.738 255.211304 0.165 256.127289 0.809 257.190765 0.21 257.226318 1.549 259.205261 0.202 267.210693 2.596 273.220245 0.218 275.237946 0.365 283.119202 4.444 284.122284 6.317 284.159851 0.163 285.131134 0.35 285.221741 5.442 285.258728 0.165 297.133209 0.253 298.136719 0.185 299.113922 1.535 300.117126 2.009 303.232178 3.118 325.165894 0.918 326.16922 2.499 327.177338 0.217 419.158203 0.196 475.218597 0.299 518.258301 6.133 518.329895 13.265 END IONS BEGIN IONS TITLE=CCMSLIB00010134535 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134535 SCANS=4811 43.017921 0.369 44.049534 1.457 53.038628 1.064 55.017853 0.791 55.054199 6.302 56.049599 0.248 57.033504 0.668 57.057362 0.259 57.069878 1.219 58.065098 9.337 59.068455 1.121 65.038651 0.652 67.054146 8.042 68.049576 0.456 69.033417 0.462 69.069763 4.419 70.065071 2.306 71.049072 1.374 71.068443 0.25 71.085579 0.225 77.038757 0.509 79.054123 8.584 80.057526 0.433 81.069778 26.722 81.074364 0.342 82.065079 2.188 82.073204 1.155 83.049057 1.509 83.060417 0.742 83.072945 0.746 83.085487 2.097 84.080696 22.341 84.085625 0.296 85.064636 0.817 85.078064 0.32 85.084045 4.904 91.054153 4.28 93.069778 11.726 95.049088 1.544 95.085442 13.449 95.092964 0.233 96.08075 1.601 97.064758 2.231 97.101128 1.452 98.09642 2.794 99.043968 2.044 99.099831 0.627 100.112053 0.647 101.115318 0.291 103.054054 0.226 105.069794 10.195 107.049179 0.319 107.085472 13.09 109.064728 3.919 109.10112 7.605 109.110046 0.255 110.096413 1.057 111.080406 1.754 112.112022 11.423 113.059738 0.372 113.115456 3.794 117.069962 1.884 119.085526 17.099001 121.064735 2.598 121.101166 11.743 123.080399 2.97 123.116798 2.134 124.090424 0.507 124.112015 100.0 124.128845 0.71 124.133217 0.852 124.139328 0.248 125.0961 1.681 125.119087 0.25 127.122978 0.668 128.062149 0.32 129.069855 1.095 129.13855 0.778 130.141922 0.344 131.08548 5.834 133.064743 0.54 133.101181 14.451 135.080429 3.206 135.116821 4.955 137.096161 1.944 137.132538 0.702 139.075394 0.342 139.112015 0.459 141.069916 0.532 142.07785 0.498 143.085587 3.414 144.093628 0.382 145.101242 9.304 147.080505 1.932 147.116806 9.266 149.09613 9.245 149.132446 2.861 151.111755 0.8 155.085388 1.822 156.084122 5.964 157.101151 5.141 158.109268 0.516 159.080704 0.741 159.116821 8.637 159.132339 0.252 161.09613 2.926 161.132431 5.842 163.111755 20.552999 163.147873 1.336 165.090714 0.272 165.127502 1.4 166.097504 0.366 168.093521 0.282 169.101288 3.109 170.10907 0.629 171.117035 3.978 172.124939 0.28 173.096222 1.069 173.132568 6.102 173.520508 0.399 173.529068 0.428 175.111984 4.414 175.148285 4.613 177.109955 0.254 177.127655 5.134 177.164276 0.354 179.14325 0.58 182.109085 0.694 183.116989 2.504 185.13269 4.095 187.111923 1.134 187.148224 3.916 189.12738 1.943 189.164078 0.739 191.08548 0.415 191.143158 1.187 193.12265 0.274 193.158188 0.283 196.124619 0.625 197.132629 2.322 198.140106 0.245 199.148163 1.917 201.12767 0.6 201.164032 2.091 203.143173 1.84 203.180099 0.354 205.159149 0.585 210.139877 0.229 211.148392 2.316 212.157394 0.301 213.163986 1.042 215.143494 0.944 215.179825 0.793 216.105515 74.771004 216.143845 0.382 216.154419 0.487 217.158905 0.55 221.153763 0.276 225.164001 0.854 227.179504 1.443 229.158936 0.528 229.195114 0.885 241.194733 0.301 245.190277 0.368 254.079071 0.235 255.086853 0.318 255.123978 1.144 256.127289 1.255 267.210632 0.541 283.119202 6.889 284.122253 9.792 284.159851 0.253 285.131134 0.543 297.133209 0.392 298.136719 0.286 299.113953 2.379 300.117126 3.113 325.165955 1.128 326.169403 2.698 327.177338 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134536 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134536 SCANS=4812 54.024567 0.207 54.02776 0.188 57.590263 0.41 57.593922 0.268 81.069794 0.789 95.08551 1.26 97.101219 0.337 99.043999 0.498 105.069611 0.184 107.085434 0.464 109.101166 0.88 119.085579 0.438 121.101143 0.564 123.11676 0.431 124.11216 2.385 131.085892 0.214 133.101135 0.664 135.080902 0.184 135.116653 0.444 137.132477 0.22 145.101181 0.345 147.116943 0.792 149.096283 0.54 149.132538 0.484 149.704254 0.234 149.725235 0.289 156.084091 0.313 157.101349 0.254 159.116852 0.615 161.096405 0.337 161.132523 0.505 163.111755 3.085 163.147934 0.434 165.127563 0.449 171.116821 0.447 173.13266 0.775 173.517776 0.288 173.522034 0.34 175.111923 0.947 175.148453 0.65 177.127655 1.071 179.143982 0.218 183.116302 0.181 185.132584 0.345 187.147888 0.54 189.12735 0.348 189.164017 0.346 191.142899 0.402 193.121628 0.213 193.158463 0.238 197.132446 0.358 199.148026 0.358 201.127258 0.195 201.163971 0.49 203.14325 0.822 203.179337 0.181 205.158875 0.321 207.13826 0.186 211.148193 0.544 213.164246 0.337 215.143539 0.496 215.17984 0.627 216.105438 100.0 216.154953 0.63 217.158798 0.433 221.153763 1.393 225.164368 0.283 227.179703 1.502 229.158981 0.627 229.195404 1.293 231.174377 0.196 233.153915 0.598 233.190384 0.343 235.169174 0.621 241.195236 0.37 243.176117 0.194 243.209991 0.189 245.190094 6.036 247.169861 0.231 247.206253 0.204 257.226257 1.696 259.205261 0.221 267.210693 2.841 273.220245 0.239 275.237946 0.4 285.22171 5.956 285.258728 0.181 303.232086 3.412 518.257751 6.712 518.329895 14.517 END IONS BEGIN IONS TITLE=CCMSLIB00010134537 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134537 SCANS=4813 44.049545 0.632 53.03875 0.241 54.024567 0.207 54.027752 0.167 55.017986 0.183 55.054226 1.827 57.033482 0.262 57.069855 0.659 58.06509 3.812 59.068508 0.44 65.03862 0.199 67.054184 1.451 69.033501 0.184 69.069817 2.009 70.065109 0.639 71.049065 0.817 71.085419 0.194 73.064522 0.218 79.054153 2.036 81.069786 13.332 81.074623 0.176 82.065407 0.306 82.073097 0.557 83.049088 0.692 83.060356 0.46 83.085457 1.407 84.080704 9.509 85.064888 0.394 85.078049 0.174 85.084038 1.94 91.054344 0.692 93.069771 2.865 95.049126 0.432 95.085419 7.322 96.08078 0.305 97.064743 1.219 97.101158 1.649 98.096405 1.099 99.044014 1.934 99.08046 0.229 99.099876 0.269 100.112091 1.005 101.115479 0.244 105.069824 2.994 107.085457 5.62 109.064781 1.817 109.101135 5.254 110.096535 0.723 111.080437 1.085 111.103905 0.24 111.117294 0.189 112.112045 12.432 113.059814 0.19 113.096489 0.172 113.115433 4.112 117.069908 0.497 119.085518 6.608 121.064789 0.951 121.101151 5.23 121.11145 0.181 123.080353 1.793 123.116829 2.161 124.112022 32.383999 124.122444 0.168 124.133018 0.238 125.096069 1.352 127.122795 0.595 128.126495 0.184 129.138596 1.826 130.142151 0.62 131.08551 1.891 133.065186 0.178 133.101181 7.178 135.080475 1.755 135.116776 3.211 137.096024 1.26 137.132477 1.063 139.111847 0.436 143.085602 1.122 145.101227 4.104 147.080475 1.122 147.116837 6.225 149.09613 5.612 149.132416 2.811 151.111832 0.629 151.148026 0.182 153.127441 0.19 155.085526 0.788 156.084152 2.058 157.101135 2.269 159.080414 0.314 159.116821 4.97 159.132172 0.187 161.096252 2.037 161.132446 4.509 163.111786 18.990999 163.14798 1.916 165.090927 0.236 165.127487 1.582 167.107315 0.224 169.101257 1.427 171.117004 2.792 171.133926 0.175 173.096207 0.619 173.132629 4.752 173.523544 0.314 175.111984 4.32 175.14827 4.45 177.127548 5.598 177.163956 0.707 179.143402 0.666 182.109131 0.162 183.116989 1.535 185.132614 2.958 187.111908 0.907 187.1483 3.694 189.127518 2.01 189.16394 1.194 191.085037 1.654 191.143173 1.599 192.08786 0.623 193.122589 0.64 193.158524 0.657 197.132538 2.124 199.14827 1.9 201.127808 0.776 201.163864 2.106 203.143158 3.019 203.179565 0.544 205.122559 0.247 205.159042 0.956 211.148361 2.614 213.164154 1.094 215.143295 1.493 215.179749 1.335 216.105469 100.0 216.143616 0.56 216.154572 0.644 217.158844 1.193 219.174759 0.229 221.1539 1.662 225.164185 1.177 227.179825 2.193 229.158905 1.147 229.195267 1.671 231.174561 0.41 233.153854 0.649 235.169647 0.396 239.17984 0.419 241.195221 0.662 243.174347 0.299 243.210831 0.299 245.190155 2.236 247.170258 0.295 247.204422 0.162 255.211304 0.165 257.190765 0.21 257.226379 1.05 267.210724 2.24 283.119232 1.505 284.122406 1.851 285.221802 1.843 299.113861 0.694 300.117096 0.76 303.232727 0.453 325.165863 0.918 326.169067 2.499 419.158203 0.196 475.218597 0.299 518.260681 1.469 END IONS BEGIN IONS TITLE=CCMSLIB00010134538 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134538 SCANS=4814 43.017921 0.369 44.049534 1.457 53.038628 1.064 55.017853 0.791 55.054226 6.302 56.049599 0.248 57.033504 0.668 57.057362 0.259 57.069878 1.219 58.065109 9.337 59.068455 1.121 65.038651 0.652 67.054169 8.042 68.049576 0.456 69.033417 0.462 69.069794 4.419 70.065071 2.306 71.049072 1.374 71.068443 0.25 71.085579 0.225 77.038757 0.509 79.054146 8.584 80.057526 0.433 81.069801 26.722 81.074364 0.342 82.065079 2.188 82.073204 1.155 83.049057 1.509 83.060417 0.742 83.072945 0.746 83.085487 2.097 84.080704 22.341 84.085625 0.296 85.064636 0.817 85.078064 0.32 85.084061 4.904 91.054184 4.28 93.069809 11.726 95.049088 1.544 95.085472 13.449 95.092964 0.233 96.08075 1.601 97.064758 2.231 97.101128 1.452 98.09642 2.794 99.043999 2.044 99.099831 0.627 100.112053 0.647 101.115318 0.291 103.054054 0.226 105.069824 10.195 107.049179 0.319 107.085503 13.09 109.064751 3.919 109.101151 7.605 109.110046 0.255 110.096413 1.057 111.080406 1.754 112.112038 11.423 113.059738 0.372 113.115456 3.794 117.069962 1.884 119.085556 17.099001 121.064766 2.598 121.101196 11.743 123.080429 2.97 123.116798 2.134 124.090424 0.507 124.112038 100.0 124.128845 0.71 124.133217 0.852 124.139328 0.248 125.0961 1.681 125.119087 0.25 127.122978 0.668 128.062149 0.32 129.069855 1.095 129.13855 0.778 130.141922 0.344 131.08551 5.834 133.064743 0.54 133.101196 14.451 135.080429 3.206 135.116837 4.955 137.09613 1.944 137.132538 0.702 139.075394 0.342 139.112015 0.459 141.069916 0.532 142.07785 0.498 143.085587 3.414 144.093628 0.382 145.101273 9.304 147.080505 1.932 147.116837 9.266 149.096146 9.245 149.132462 2.861 151.111755 0.8 155.085434 1.822 156.084152 5.964 157.101212 5.141 158.109268 0.516 159.080704 0.741 159.116852 8.637 159.132339 0.252 161.09613 2.926 161.132462 5.842 163.111786 20.552999 163.147873 1.336 165.090714 0.272 165.127502 1.4 166.097504 0.366 168.093521 0.282 169.101257 3.109 170.10907 0.629 171.11705 3.978 172.124939 0.28 173.096222 1.069 173.132599 6.102 173.529068 0.428 175.111984 4.414 175.148315 4.613 177.109955 0.254 177.127625 5.134 177.164276 0.354 179.14325 0.58 182.109085 0.694 183.116959 2.504 185.13269 4.095 187.111923 1.134 187.148224 3.916 189.12738 1.943 189.164078 0.739 191.08548 0.415 191.143158 1.187 193.12265 0.274 193.158188 0.283 196.124619 0.625 197.132629 2.322 198.140106 0.245 199.148163 1.917 201.12767 0.6 201.164001 2.091 203.143173 1.84 203.180099 0.354 205.159149 0.585 210.139877 0.229 211.1483 2.316 212.157394 0.301 213.163986 1.042 215.143494 0.944 215.179825 0.793 216.105499 74.771004 216.143845 0.382 216.154419 0.487 217.158905 0.55 221.153763 0.276 225.164001 0.854 227.179504 1.443 229.158936 0.528 229.195114 0.885 241.194733 0.301 245.190277 0.368 254.079071 0.235 255.086853 0.318 255.123978 1.144 256.127289 1.255 267.210632 0.541 283.119232 6.889 284.122223 9.792 284.159851 0.253 285.131134 0.543 297.133209 0.392 298.136719 0.286 299.113953 2.379 300.117126 3.113 325.165955 1.128 326.169403 2.698 327.177338 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134539 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134539 SCANS=4815 54.024567 0.207 54.02776 0.188 57.590263 0.41 57.593922 0.268 81.069794 0.789 95.08551 1.26 97.101219 0.337 99.043999 0.498 105.069611 0.184 107.085434 0.464 109.101166 0.88 119.085579 0.438 121.101143 0.564 123.11676 0.431 124.112122 2.385 131.085892 0.214 133.101135 0.664 135.080902 0.184 135.116653 0.444 137.132477 0.22 145.101181 0.345 147.116943 0.792 149.096283 0.54 149.132538 0.484 156.084091 0.313 157.101349 0.254 159.116852 0.615 161.096405 0.337 161.132523 0.505 163.111771 3.085 163.147934 0.434 165.127563 0.449 171.116821 0.447 173.13266 0.775 173.517776 0.288 175.111923 0.947 175.148453 0.65 177.127655 1.071 179.143982 0.218 183.116302 0.181 185.132584 0.345 187.147888 0.54 189.12735 0.348 189.164017 0.346 191.142899 0.402 193.121628 0.213 193.158463 0.238 197.132446 0.358 199.148026 0.358 201.127258 0.195 201.163971 0.49 203.14325 0.822 203.179337 0.181 205.158875 0.321 207.13826 0.186 211.148193 0.544 213.164246 0.337 215.143539 0.496 215.17984 0.627 216.105423 100.0 216.154953 0.63 217.158798 0.433 221.153763 1.393 225.164368 0.283 227.179703 1.502 229.158981 0.627 229.195404 1.293 231.174377 0.196 233.153915 0.598 233.190384 0.343 235.169174 0.621 241.195236 0.37 243.176117 0.194 243.209991 0.189 245.190063 6.036 247.169861 0.231 247.206253 0.204 257.226257 1.696 259.205261 0.221 267.210663 2.841 273.220245 0.239 275.237946 0.4 285.22168 5.956 285.258728 0.181 303.232056 3.412 518.257751 6.712 518.329651 14.517 END IONS BEGIN IONS TITLE=CCMSLIB00010134540 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134540 SCANS=4816 44.049545 0.632 53.03875 0.241 54.024567 0.207 54.027752 0.167 55.017986 0.183 55.054253 1.827 57.033482 0.262 57.069855 0.659 58.065109 3.812 59.068508 0.44 65.03862 0.199 67.054184 1.451 69.033501 0.184 69.069832 2.009 70.065109 0.639 71.049065 0.817 71.085419 0.194 73.064522 0.218 79.054161 2.036 81.069809 13.332 81.074623 0.176 82.065407 0.306 82.073097 0.557 83.049088 0.692 83.060356 0.46 83.085457 1.407 84.080711 9.509 85.064888 0.394 85.078049 0.174 85.084038 1.94 91.054344 0.692 93.069817 2.865 95.049126 0.432 95.085457 7.322 96.08078 0.305 97.064743 1.219 97.101143 1.649 98.096405 1.099 99.044022 1.934 99.08046 0.229 99.099876 0.269 100.112091 1.005 101.115479 0.244 105.069847 2.994 107.085487 5.62 109.064789 1.817 109.101173 5.254 110.096535 0.723 111.080475 1.085 111.103905 0.24 111.117294 0.189 112.112053 12.432 113.059814 0.19 113.096489 0.172 113.115456 4.112 117.069908 0.497 119.085548 6.608 121.064789 0.951 121.101181 5.23 121.11145 0.181 123.080399 1.793 123.116829 2.161 124.112053 32.383999 124.133018 0.238 125.096069 1.352 127.122795 0.595 128.126495 0.184 129.138596 1.826 130.142151 0.62 131.085541 1.891 133.065186 0.178 133.101212 7.178 135.080521 1.755 135.116837 3.211 137.096054 1.26 137.132477 1.063 139.111847 0.436 143.085602 1.122 145.101242 4.104 147.080475 1.122 147.116852 6.225 149.096146 5.612 149.132462 2.811 151.111832 0.629 151.148026 0.182 153.127441 0.19 155.085526 0.788 156.084213 2.058 157.101166 2.269 159.080414 0.314 159.116867 4.97 159.132172 0.187 161.096222 2.037 161.132477 4.509 163.111801 18.990999 163.148041 1.916 165.090927 0.236 165.127472 1.582 167.107315 0.224 169.101257 1.427 171.11705 2.792 171.133926 0.175 173.096207 0.619 173.132629 4.752 173.524292 0.294 175.112 4.32 175.148285 4.45 177.127579 5.598 177.163956 0.707 179.143402 0.666 182.109131 0.162 183.116989 1.535 185.132629 2.958 187.111908 0.907 187.148285 3.694 189.127518 2.01 189.16394 1.194 191.085037 1.654 191.143173 1.599 192.08786 0.623 193.122589 0.64 193.158524 0.657 197.132599 2.124 199.1483 1.9 201.127808 0.776 201.163818 2.106 203.143188 3.019 203.179565 0.544 205.122559 0.247 205.159042 0.956 211.148346 2.614 213.164154 1.094 215.143356 1.493 215.179779 1.335 216.105453 100.0 216.143616 0.56 216.154572 0.644 217.15889 1.193 219.174759 0.229 221.153839 1.662 225.164185 1.177 227.179764 2.193 229.158905 1.147 229.195312 1.671 231.174561 0.41 233.153854 0.649 235.169647 0.396 239.17984 0.419 241.195206 0.662 243.174347 0.299 243.210831 0.299 245.190155 2.236 247.170258 0.295 247.204422 0.162 255.211304 0.165 257.190765 0.21 257.226379 1.05 267.210724 2.24 283.119232 1.505 284.122406 1.851 285.221771 1.843 299.113861 0.694 300.117096 0.76 303.232727 0.453 325.165863 0.918 326.169067 2.499 419.158203 0.196 475.218597 0.299 518.260681 1.469 END IONS BEGIN IONS TITLE=CCMSLIB00010134541 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134541 SCANS=4817 40.018196 0.714 41.026024 7.177 42.021332 0.264 42.033852 11.32 43.029083 12.302 44.036854 1.066 45.044708 0.426 51.022903 1.622 52.01815 6.839 54.033752 0.496 55.017704 0.999 55.029003 7.609 55.041607 0.305 56.036854 1.494 57.044659 0.291 58.028645 1.712 63.02282 0.375 65.038467 0.241 66.021149 3.924 67.028961 11.613 68.024216 0.24 68.036736 6.7 69.044594 37.008999 69.046783 0.349 70.039848 0.946 72.031403 0.595 72.055481 0.956 75.022842 0.323 77.038422 0.973 79.05397 5.271 82.039803 0.228 83.023796 3.715 83.047653 16.625 84.03167 0.404 85.03936 1.582 89.038429 0.455 91.053909 4.833 92.049324 0.408 92.061623 0.958 93.032112 0.268 93.057175 0.999 94.039864 13.219 94.064941 2.09 95.048927 3.208 96.055527 0.386 97.050713 31.785999 98.034637 0.639 98.058434 2.102 99.042763 0.477 100.050209 0.536 102.046196 0.35 103.053947 3.152 104.049294 7.083 105.044594 0.502 105.069649 7.927 106.064926 2.891 107.04763 0.19 109.050652 1.892 109.064743 0.473 110.034744 1.035 110.05851 64.182999 110.060608 0.953 110.062943 0.525 110.066521 1.076 110.071663 0.936 111.066368 81.926003 111.06855 0.425 111.070869 0.711 112.05043 1.189 112.074303 1.082 113.038445 0.239 114.033768 0.26 115.05407 0.993 116.04937 0.784 117.057182 0.965 118.065018 0.293 119.048981 0.313 119.06012 1.595 120.056641 3.452 121.075874 0.308 123.066345 1.904 124.07415 2.006 125.045586 20.695999 125.04805 0.315 126.046295 0.427 126.053345 3.285 127.054092 0.231 127.061783 0.518 128.04924 0.328 128.06189 0.88 129.044662 0.242 129.069748 0.389 130.064957 1.091 131.060089 2.077 131.072937 0.312 132.044174 0.468 132.068054 0.714 132.080612 0.252 133.051971 0.35 133.064728 2.42 133.075836 0.851 134.059906 0.772 134.071106 0.212 135.066254 0.554 137.082077 0.75 140.049225 0.236 141.044403 0.228 143.060364 0.318 144.044235 0.394 145.075806 0.821 146.059814 0.224 146.083817 0.285 148.051666 9.279 148.074265 0.406 149.059265 0.865 149.071091 0.691 149.083435 0.232 149.712189 0.269 149.715607 1.012 149.717346 0.542 149.719513 0.243 150.091141 0.24 151.098206 0.462 154.06517 0.286 155.060379 0.226 156.067871 0.373 156.080353 0.492 157.075851 0.609 158.059784 0.291 158.071167 0.59 158.083618 2.13 159.055023 1.111 159.091415 0.502 160.063049 0.371 160.075119 1.698 161.070831 1.127 163.062332 0.443 164.08316 0.568 169.07634 0.298 170.071228 0.445 171.055222 0.286 171.091553 0.286 172.074615 0.518 173.070862 0.511 173.10733 0.852 173.517273 0.732 173.520065 0.63 173.523376 0.655 173.526123 0.524 173.530746 0.521 174.09111 0.948 175.086639 1.189 175.097961 0.403 183.078995 0.612 183.091476 0.301 184.075424 0.789 185.070862 3.004 185.081863 0.805 186.066071 2.936 186.078796 0.401 186.080963 0.462 187.061279 0.445 187.097672 1.248 188.08197 0.364 191.117859 0.76 198.065933 0.405 198.102448 0.729 198.104507 0.453 199.061203 0.411 199.086472 0.56 199.09787 0.579 200.069183 0.638 200.081573 0.234 200.105606 0.259 201.076889 1.609 201.102127 4.249 201.113251 0.278 202.085098 1.296 202.097321 0.265 203.056488 0.288 203.078094 0.229 203.081314 0.647 203.083969 0.323 203.092621 100.0 203.101547 0.5 203.10379 0.726 203.114624 0.473 203.117371 0.583 210.066025 0.387 211.0979 0.28 213.077011 0.581 213.113571 2.199 214.084671 0.325 215.055878 0.565 215.092834 5.296 215.129318 1.947 216.063614 0.515 225.113556 0.202 226.097626 1.374 227.092728 1.838 228.064102 0.681 228.10051 1.338 229.071899 2.031 229.108322 1.439 230.080246 0.656 230.116516 1.219 231.087814 7.773 232.058762 0.697 241.108612 1.692 242.079895 0.371 242.116028 0.638 243.051163 0.911 243.08783 6.019 243.123978 57.602001 244.131653 1.248 245.066849 1.679 245.112411 0.428 245.139633 7.12 246.074677 1.372 247.082809 0.874 257.103271 2.921 258.111023 3.122 271.119263 1.753 272.126648 1.206 273.134766 6.446 322.09494 0.463 324.076141 0.986 354.122681 86.712997 354.224335 0.522 END IONS BEGIN IONS TITLE=CCMSLIB00010134542 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134542 SCANS=4818 41.025871 0.645 43.028957 1.894 44.036793 1.229 55.01767 1.152 55.028774 0.868 68.036461 3.674 69.044403 1.821 72.031403 0.686 72.055481 0.471 77.038269 0.505 79.053879 6.078 83.023697 1.45 83.047356 3.535 85.039062 0.651 91.053864 5.574 92.061623 1.105 94.064812 0.852 95.048706 2.191 97.050552 8.569 98.034569 0.737 98.058296 1.516 99.042763 0.55 100.049988 0.522 103.053818 3.635 104.049187 1.728 105.069618 9.141 106.064812 0.728 109.050461 2.182 109.064743 0.545 110.058403 74.017998 110.066521 1.241 110.071899 1.079 111.066277 36.293999 112.074303 1.248 115.053734 0.752 119.05983 0.709 120.056641 3.981 123.066345 2.196 124.074097 1.367 125.045555 21.729 126.053299 3.788 127.061783 0.597 130.064819 0.636 131.05983 0.903 133.064728 2.791 134.059814 0.89 135.066147 0.639 137.082077 0.865 148.051666 10.7 148.073517 0.469 149.059265 0.998 149.071091 0.797 149.715088 1.167 151.098206 0.533 156.080246 0.567 158.083435 0.615 159.054962 0.971 160.074585 1.424 161.070984 1.102 163.062332 0.511 164.08316 0.655 173.10733 0.982 173.517273 0.844 173.520065 0.727 173.524155 0.665 173.530746 0.601 174.090973 1.093 175.086731 1.372 184.075272 0.909 185.081635 0.928 186.065811 1.108 186.080963 0.532 187.097641 1.439 191.117859 0.876 198.102463 0.841 198.104507 0.523 199.09819 0.668 200.069397 0.736 201.076874 1.855 201.102234 3.237 202.08519 1.038 203.092728 35.715 203.114624 0.546 213.113571 2.536 215.055634 0.651 215.092865 6.107 215.129379 2.246 216.063614 0.594 226.097839 1.584 227.092789 2.12 228.064102 0.786 228.100601 1.543 229.071899 2.342 229.108322 1.66 230.080246 0.756 230.116516 1.406 231.087814 8.964 232.058762 0.803 241.108704 1.952 243.088364 3.432 243.124115 27.792999 244.131577 1.439 245.066971 1.936 245.112411 0.493 245.139664 8.211 246.074677 1.582 247.082809 1.008 257.103271 3.369 258.111023 3.6 271.119263 2.022 272.126648 1.391 273.134766 7.434 322.09494 0.534 324.076141 1.137 354.122681 100.0 354.224335 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010134543 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134543 SCANS=4819 41.025871 0.872 43.0289 2.559 44.036701 1.661 55.017593 1.557 55.028774 1.172 68.036461 4.963 69.044334 2.461 72.031403 0.927 77.038269 0.683 79.053787 8.212 83.023514 1.959 83.047356 4.775 85.039062 0.88 91.05381 7.53 92.061623 1.493 94.064812 1.151 95.048706 2.96 97.050453 11.576 98.034569 0.996 98.058296 2.048 100.049988 0.705 103.053757 4.911 104.049057 2.334 105.069427 12.316 106.064812 0.983 109.050461 2.948 110.058289 100.0 110.066521 1.677 110.071899 1.458 111.066078 42.402 115.053734 1.016 119.05983 0.958 120.056557 5.378 123.066109 1.873 124.073906 1.846 125.045387 15.399 126.05323 5.118 130.064819 0.86 131.05983 1.22 133.064377 1.811 134.059357 1.202 135.066147 0.863 137.082092 0.907 148.051498 14.457 149.059265 1.348 149.071091 1.077 156.080246 0.766 158.083435 0.831 159.054916 1.312 160.074585 1.924 161.070877 1.489 164.083298 0.694 173.107376 1.327 173.517273 1.14 173.519669 0.982 174.09079 1.477 175.086517 1.472 184.075272 1.229 185.081635 1.254 186.065628 1.496 186.080963 0.719 187.097641 1.944 191.117447 1.183 198.104507 0.706 199.09819 0.903 200.069397 0.994 201.076675 2.506 201.102173 3.815 202.084976 0.927 203.092667 14.139 203.114624 0.737 213.113495 3.426 215.055634 0.88 215.092834 8.251 215.129471 0.766 216.063614 0.803 227.092987 2.864 228.064102 1.062 228.100571 1.431 229.071869 3.164 229.108383 2.242 230.116333 1.042 231.087753 2.639 232.058762 1.086 241.108887 2.637 243.088089 4.637 243.124069 7.033 244.131577 1.944 245.066788 2.616 245.139725 0.92 246.074448 1.155 247.08284 0.696 257.10318 4.552 258.111053 2.309 271.119476 0.912 273.134979 5.159 322.09494 0.722 324.077026 1.537 END IONS BEGIN IONS TITLE=CCMSLIB00010134544 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134544 SCANS=4820 111.066002 0.785 125.045197 3.363 149.715088 1.167 173.530746 0.601 203.0923 2.249 231.087814 0.753 243.123596 1.606 245.139465 2.642 273.134644 4.085 354.122711 100.0 354.224335 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010134545 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134545 SCANS=4821 43.02916 1.213 44.037033 1.036 55.017803 1.469 69.044563 1.769 72.055481 1.019 79.054123 5.021 83.02417 1.194 91.054298 1.524 95.048691 1.251 97.050758 9.009 99.042763 1.19 103.053993 2.922 104.049515 1.517 105.069809 19.788 109.064743 1.18 110.058594 100.0 111.066452 78.567001 112.074303 2.702 120.057144 1.389 123.066498 4.753 124.074356 2.115 125.0457 47.037998 126.053459 3.629 127.061783 1.292 133.064896 6.041 134.060638 1.071 137.082077 1.872 148.051865 20.25 148.073517 1.014 151.098206 1.154 159.055023 1.622 161.071121 1.671 163.062332 1.107 164.083054 1.419 173.107254 1.139 173.520508 1.43 173.524155 1.441 174.091278 1.335 175.086914 2.969 186.066025 2.126 191.118576 1.117 198.102463 1.821 201.07724 2.29 201.102295 7.008 202.085327 2.247 203.092758 77.313004 213.113754 2.347 215.092957 3.5 215.129349 4.861 226.097839 3.43 227.092377 2.201 228.100632 3.339 229.07196 1.985 229.108154 1.137 230.080246 1.637 230.116608 3.044 231.08783 19.405001 241.108505 3.948 243.088806 4.583 243.124161 60.164001 245.067673 1.071 245.112411 1.068 245.139725 17.774 246.074799 3.425 247.082794 2.182 257.103516 2.917 258.111023 7.793 271.119171 4.377 272.126648 3.011 273.134735 16.093 324.074799 1.605 354.12262 21.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010134546 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134546 SCANS=4822 41.025871 0.872 43.0289 2.559 44.036701 1.661 55.017593 1.557 55.028774 1.172 68.036461 4.963 69.044334 2.461 72.031403 0.927 77.038269 0.683 79.053787 8.212 83.023514 1.959 83.047356 4.775 85.039062 0.88 91.05381 7.53 92.061623 1.493 94.064812 1.151 95.048706 2.96 97.050453 11.576 98.034569 0.996 98.058296 2.048 100.049988 0.705 103.053757 4.911 104.049057 2.334 105.069427 12.316 106.064812 0.983 109.050461 2.948 110.058281 100.0 110.066521 1.677 110.071899 1.458 111.066078 42.402 115.053734 1.016 119.05983 0.958 120.056557 5.378 123.066109 1.873 124.073906 1.846 125.045372 15.399 126.05323 5.118 130.064819 0.86 131.05983 1.22 133.064377 1.811 134.059357 1.202 135.066147 0.863 137.082092 0.907 148.051483 14.457 149.059265 1.348 149.071091 1.077 156.080246 0.766 158.083435 0.831 159.054916 1.312 160.074585 1.924 161.070877 1.489 164.083298 0.694 173.107376 1.327 173.517273 1.14 174.09079 1.477 175.086517 1.472 184.075272 1.229 185.081635 1.254 186.065628 1.496 186.080963 0.719 187.097641 1.944 191.117447 1.183 198.104507 0.706 199.09819 0.903 200.069397 0.994 201.076675 2.506 201.102173 3.815 202.084976 0.927 203.092667 14.139 203.114624 0.737 213.113495 3.426 215.055634 0.88 215.092834 8.251 215.129471 0.766 216.063614 0.803 227.092987 2.864 228.064102 1.062 228.100571 1.431 229.071869 3.164 229.108383 2.242 230.116333 1.042 231.087753 2.639 232.058762 1.086 241.108887 2.637 243.088089 4.637 243.124069 7.033 244.131577 1.944 245.066788 2.616 245.139725 0.92 246.074448 1.155 247.08284 0.696 257.10318 4.552 258.111053 2.309 271.119476 0.912 273.134979 5.159 322.09494 0.722 324.077026 1.537 END IONS BEGIN IONS TITLE=CCMSLIB00010134547 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134547 SCANS=4823 111.066002 0.785 125.045197 3.363 173.53096 0.601 203.0923 2.249 231.087814 0.753 243.123596 1.606 245.139465 2.642 273.134644 4.085 354.122681 100.0 354.224335 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010134548 PEPMASS=354.123 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=MCE-DRUG NAME=Gefapixant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134548 SCANS=4824 43.02916 1.213 44.037033 1.036 55.017803 1.469 69.044563 1.769 72.055481 1.019 79.054123 5.021 83.02417 1.194 91.054298 1.524 95.048691 1.251 97.050758 9.009 99.042763 1.19 103.053993 2.922 104.049515 1.517 105.069809 19.788 109.064743 1.18 110.058609 100.0 111.06646 78.567001 112.074303 2.702 120.057144 1.389 123.066498 4.753 124.074356 2.115 125.045723 47.037998 126.053459 3.629 127.061783 1.292 133.064896 6.041 134.060638 1.071 137.082077 1.872 148.051865 20.25 148.073517 1.014 151.098206 1.154 159.055023 1.622 161.071121 1.671 163.062332 1.107 164.083054 1.419 173.107254 1.139 173.520508 1.43 174.091278 1.335 175.086914 2.969 186.066025 2.126 191.118576 1.117 198.102463 1.821 201.07724 2.29 201.102295 7.008 202.085327 2.247 203.092773 77.313004 213.113754 2.347 215.092957 3.5 215.129349 4.861 226.097839 3.43 227.092377 2.201 228.100632 3.339 229.07196 1.985 229.108154 1.137 230.080246 1.637 230.116608 3.044 231.08783 19.405001 241.108505 3.948 243.088806 4.583 243.124161 60.164001 245.067673 1.071 245.112411 1.068 245.139725 17.774 246.074799 3.425 247.082794 2.182 257.103516 2.917 258.111023 7.793 271.119171 4.377 272.126648 3.011 273.134735 16.093 324.074799 1.605 354.12262 21.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010134549 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134549 SCANS=4825 41.038609 0.927 42.033836 0.38 43.00993 0.24 43.689594 0.155 43.691822 0.152 44.013096 3.066 47.512543 0.263 50.015182 0.108 51.022919 0.996 53.03854 0.221 54.033783 0.11 55.054234 0.089 56.049397 1.641 57.06979 0.213 62.015076 0.126 63.022831 7.675 64.018051 0.227 65.038498 1.016 67.04155 0.14 67.054115 0.237 68.049355 0.531 69.069763 0.429 72.044235 5.509 74.014877 0.123 74.059982 0.172 75.022827 0.299 77.038483 2.577 79.054085 1.075 80.049339 2.38 81.033432 0.081 81.05719 2.952 84.044144 0.198 89.038429 100.0 89.040962 1.316 89.043602 0.218 89.049088 0.081 90.033707 1.578 91.0541 0.39 92.04937 0.258 93.033401 0.402 94.065025 0.919 95.049042 2.167 96.080658 18.08 96.083473 0.289 100.075577 2.233 101.038513 0.386 101.071106 0.161 102.033737 0.127 103.054085 0.093 104.049408 0.458 105.03334 0.785 105.04467 0.34 105.069778 0.091 106.04113 0.368 106.049835 0.165 107.048874 0.206 111.043922 0.192 115.041603 0.16 115.054108 0.145 116.040359 0.098 116.044395 0.546 116.046631 0.094 116.049385 94.968002 116.052605 0.813 116.055717 0.307 116.05909 0.105 119.04908 0.725 120.044312 0.234 121.039604 0.079 123.043808 0.226 128.043777 0.113 128.049377 16.283001 128.054993 0.091 129.044617 0.761 130.039932 0.177 130.064911 0.076 132.044357 0.264 134.059967 1.78 134.072479 0.56 139.054016 0.078 144.037613 0.398 144.044312 63.584 144.046722 0.376 144.050278 0.549 144.052841 0.153 144.054916 0.132 147.044037 0.313 149.055832 0.242 149.705215 0.136 149.709686 0.099 149.713257 0.277 149.7155 0.492 149.718338 0.314 149.726273 0.15 150.046326 0.207 151.054245 0.098 152.06192 0.099 157.064392 0.2 161.059662 1.014 163.054169 0.156 164.062134 0.099 165.069824 0.275 166.062271 0.137 166.122543 0.25 169.064651 0.174 171.031555 0.079 171.055161 1.139 172.028076 0.283 172.030548 0.188 172.032608 0.59 172.036163 1.571 172.039368 85.696999 172.048096 0.51 172.055664 0.114 173.517334 0.163 173.521667 0.255 173.523636 0.263 173.527618 0.216 173.531189 0.158 174.046646 0.29 176.062012 0.691 178.077652 0.222 182.072845 0.179 187.054276 0.246 188.062103 0.271 189.069839 1.572 189.163849 0.085 190.037018 0.111 190.039612 0.273 190.041809 0.191 190.049789 49.34 190.057755 0.313 190.059952 0.327 190.063034 0.115 190.065384 0.359 190.077545 0.331 190.081314 0.204 190.089218 0.231 191.08548 0.357 192.053757 0.09 192.101822 0.08 193.064774 0.081 195.054962 0.086 197.05983 0.255 198.046387 0.206 199.054474 0.094 200.062012 0.623 202.077713 0.079 222.066727 0.192 231.080399 0.095 234.067368 0.19 235.075623 0.299 237.090805 0.453 247.0755 0.143 248.083008 1.047 249.090652 0.544 260.087219 0.178 263.07254 0.443 263.081055 0.152 263.106689 0.348 265.085724 2.71 276.088898 0.265 277.08606 0.744 278.091888 0.153 279.102661 0.15 281.092316 1.022 289.097504 0.128 291.101532 1.144 304.119995 0.195 319.14389 2.462 320.128448 1.759 336.160431 0.182 337.154633 21.591 338.174896 14.486 350.17511 0.551 364.190613 0.955 393.217346 6.403 393.276093 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010134550 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134550 SCANS=4826 42.033817 1.302 43.689594 0.532 43.691822 0.52 44.013065 3.376 56.049397 5.614 57.06979 0.729 72.044197 8.929 74.059982 0.59 84.044144 0.679 96.080643 5.151 100.075546 7.64 101.071106 0.552 105.033272 2.687 106.049835 0.565 116.049309 2.561 123.043808 0.774 128.049103 2.264 134.072693 0.532 144.04422 6.434 147.044037 1.071 149.055832 0.829 157.064331 0.683 161.059586 3.471 166.122513 0.855 169.064545 0.595 171.055161 1.972 172.039352 41.501999 173.517334 0.557 173.521362 0.874 173.528214 0.74 173.531189 0.541 182.072845 0.611 190.049759 100.0 190.065292 1.23 190.081314 0.697 190.089218 0.791 197.05983 0.872 222.066727 0.658 234.067307 0.649 235.075699 1.022 237.090805 1.551 248.083008 3.584 249.090652 1.86 260.087219 0.609 263.07254 1.516 263.10675 1.19 265.085602 8.208 276.088562 0.74 277.086182 2.547 278.091888 0.525 279.102661 0.512 281.092438 3.498 291.101624 3.915 304.11972 0.666 319.143921 8.426 320.128448 6.02 336.160431 0.624 337.154694 73.885002 338.174957 24.464001 350.17511 1.887 364.190613 3.268 393.217346 21.91 393.276093 0.558 END IONS BEGIN IONS TITLE=CCMSLIB00010134551 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134551 SCANS=4827 42.033817 1.302 44.013065 3.376 56.04937 5.614 57.06979 0.729 72.044182 8.929 74.059952 0.59 84.044144 0.679 96.080521 3.859 100.075462 5.906 105.033272 2.687 106.049911 0.542 116.049309 2.561 123.043808 0.774 128.049103 2.264 134.072693 0.532 144.04422 6.434 147.044037 1.071 157.064331 0.683 161.059479 3.471 166.122253 0.763 169.064545 0.595 171.055161 1.972 172.039154 41.501999 173.516449 0.481 182.072845 0.611 190.049576 100.0 190.065292 1.23 190.081314 0.697 190.089218 0.791 197.05983 0.872 222.066727 0.658 234.067307 0.649 235.075699 1.022 237.090805 1.551 248.083008 3.584 249.090652 1.86 263.07254 1.516 263.10675 1.19 265.08551 8.208 276.088562 0.74 277.085815 2.547 278.091888 0.525 279.102661 0.512 291.101288 3.915 304.11972 0.666 319.143677 7.677 END IONS BEGIN IONS TITLE=CCMSLIB00010134552 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134552 SCANS=4828 56.049419 6.596 72.044296 1.719 74.060013 0.785 96.080704 7.762 100.075592 11.513 106.049759 0.852 149.055832 1.25 161.060181 0.838 166.122742 1.289 172.039459 55.653999 173.518097 0.839 173.521362 1.317 190.049973 100.0 265.085938 4.473 277.086761 2.32 281.09259 5.271 291.102051 4.278 319.144165 12.697 320.128479 9.071 336.160431 0.94 337.154816 42.289001 338.175049 36.866001 350.175171 2.843 364.190582 4.925 393.21759 6.543 END IONS BEGIN IONS TITLE=CCMSLIB00010134553 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134553 SCANS=4829 43.689594 0.72 43.691822 0.703 56.049435 2.142 96.080688 3.831 100.075562 4.513 101.071106 0.748 172.040405 4.88 173.528214 1.002 173.531189 0.732 190.049896 27.947001 260.087219 0.824 281.092224 3.535 319.143738 3.155 320.128296 3.323 337.154633 100.0 338.174835 28.188 350.174957 0.786 364.190674 3.758 393.217285 29.653999 393.276093 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010134554 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134554 SCANS=4830 42.033836 1.302 44.013092 3.376 56.0494 4.845 57.069839 0.71 72.044197 8.929 84.044121 0.679 96.080544 3.54 100.075493 5.205 105.033325 2.415 116.049377 2.561 123.043747 0.692 128.049194 2.264 134.072693 0.532 144.04422 6.434 147.044006 1.071 157.064407 0.683 161.059418 3.002 166.12233 0.763 169.064545 0.595 171.055099 1.972 172.039139 41.501999 182.072952 0.611 190.049545 100.0 190.065338 1.23 190.081314 0.697 190.089035 0.791 197.059769 0.872 222.066681 0.658 234.066956 0.649 235.0755 0.913 237.090836 1.368 248.08284 3.584 249.090546 1.86 263.07254 1.516 263.106689 0.956 265.085449 7.434 276.088562 0.74 277.085846 2.543 291.101135 3.915 304.11972 0.666 319.143463 7.677 END IONS BEGIN IONS TITLE=CCMSLIB00010134555 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134555 SCANS=4831 56.049408 7.073 72.044289 1.881 96.080658 7.678 100.075569 9.916 149.055801 0.881 161.060806 0.917 166.122742 1.41 172.039429 60.882999 173.518097 0.917 190.049911 100.0 265.085815 4.893 277.086517 2.538 281.092407 5.766 291.10202 4.68 319.144135 13.89 320.128479 9.924 336.160431 1.029 337.154724 46.262001 338.174957 40.328999 350.174774 3.11 364.190491 5.387 393.21759 7.158 END IONS BEGIN IONS TITLE=CCMSLIB00010134556 PEPMASS=393.217 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=MCE-DRUG NAME=Ivacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134556 SCANS=4832 43.689594 0.72 43.691822 0.703 56.049416 2.142 96.08065 3.831 100.075523 4.422 172.040161 4.88 173.531189 0.732 190.04985 27.947001 260.087219 0.824 281.092163 3.535 319.144043 3.155 320.128113 3.323 337.154541 100.0 338.174774 28.188 350.174957 0.786 364.190369 3.758 393.217163 29.653999 393.276093 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010134557 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134557 SCANS=4833 41.038609 0.927 42.033836 0.38 43.00993 0.24 43.689594 0.155 43.691822 0.152 44.013096 3.066 47.512543 0.263 50.015182 0.108 51.022919 0.996 53.03854 0.221 54.033783 0.11 55.054234 0.089 56.049397 1.641 57.06979 0.213 62.015076 0.126 63.022831 7.675 64.018051 0.227 65.038498 1.016 67.04155 0.14 67.054115 0.237 68.049355 0.531 69.069763 0.429 72.044235 5.509 74.014877 0.123 74.059982 0.172 75.022827 0.299 77.038483 2.577 79.054085 1.075 80.049339 2.38 81.033432 0.081 81.05719 2.952 84.044144 0.198 89.038429 100.0 89.040962 1.316 89.043602 0.218 89.049088 0.081 90.033707 1.578 91.0541 0.39 92.04937 0.258 93.033401 0.402 94.065025 0.919 95.049042 2.167 96.080658 18.08 96.083473 0.289 100.075577 2.233 101.038513 0.386 101.071106 0.161 102.033737 0.127 103.054085 0.093 104.049408 0.458 105.03334 0.785 105.04467 0.34 105.069778 0.091 106.04113 0.368 106.049835 0.165 107.048874 0.206 111.043922 0.192 115.041603 0.16 115.054108 0.145 116.040359 0.098 116.044395 0.546 116.046631 0.094 116.049385 94.968002 116.052605 0.813 116.055717 0.307 116.05909 0.105 119.04908 0.725 120.044312 0.234 121.039604 0.079 123.043808 0.226 128.043777 0.113 128.049377 16.283001 128.054993 0.091 129.044617 0.761 130.039932 0.177 130.064911 0.076 132.044357 0.264 134.059967 1.78 134.072479 0.56 139.054016 0.078 144.037613 0.398 144.044312 63.584 144.046722 0.376 144.050278 0.549 144.052841 0.153 144.054916 0.132 147.044037 0.313 149.055832 0.242 149.705215 0.136 149.709686 0.099 149.713257 0.277 149.7155 0.492 149.718338 0.314 149.726273 0.15 150.046326 0.207 151.054245 0.098 152.06192 0.099 157.064392 0.2 161.059662 1.014 163.054169 0.156 164.062134 0.099 165.069824 0.275 166.062271 0.137 166.122543 0.25 169.064651 0.174 171.031555 0.079 171.055161 1.139 172.028076 0.283 172.030548 0.188 172.032608 0.59 172.036163 1.571 172.039368 85.696999 172.048096 0.51 172.055664 0.114 173.517334 0.163 173.521667 0.255 173.523636 0.263 173.527618 0.216 173.531189 0.158 174.046646 0.29 176.062012 0.691 178.077652 0.222 182.072845 0.179 187.054276 0.246 188.062103 0.271 189.069839 1.572 189.163849 0.085 190.037018 0.111 190.039612 0.273 190.041809 0.191 190.049789 49.34 190.057755 0.313 190.059952 0.327 190.063034 0.115 190.065384 0.359 190.077545 0.331 190.081314 0.204 190.089218 0.231 191.08548 0.357 192.053757 0.09 192.101822 0.08 193.064774 0.081 195.054962 0.086 197.05983 0.255 198.046387 0.206 199.054474 0.094 200.062012 0.623 202.077713 0.079 222.066727 0.192 231.080399 0.095 234.067368 0.19 235.075623 0.299 237.090805 0.453 247.0755 0.143 248.083008 1.047 249.090652 0.544 260.087219 0.178 263.07254 0.443 263.081055 0.152 263.106689 0.348 265.085724 2.71 276.088898 0.265 277.08606 0.744 278.091888 0.153 279.102661 0.15 281.092316 1.022 289.097504 0.128 291.101532 1.144 304.119995 0.195 319.14389 2.462 320.128448 1.759 336.160431 0.182 337.154633 21.591 338.174896 14.486 350.17511 0.551 364.190613 0.955 393.217346 6.403 393.276093 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010134558 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134558 SCANS=4834 42.033817 1.302 43.689594 0.532 43.691822 0.52 44.013065 3.376 56.049397 5.614 57.06979 0.729 72.044197 8.929 74.059982 0.59 84.044144 0.679 96.080643 5.151 100.075546 7.64 101.071106 0.552 105.033272 2.687 106.049835 0.565 116.049309 2.561 123.043808 0.774 128.049103 2.264 134.072693 0.532 144.04422 6.434 147.044037 1.071 149.055832 0.829 157.064331 0.683 161.059586 3.471 166.122513 0.855 169.064545 0.595 171.055161 1.972 172.039352 41.501999 173.517334 0.557 173.521362 0.874 173.528214 0.74 173.531189 0.541 182.072845 0.611 190.049759 100.0 190.065292 1.23 190.081314 0.697 190.089218 0.791 197.05983 0.872 222.066727 0.658 234.067307 0.649 235.075699 1.022 237.090805 1.551 248.083008 3.584 249.090652 1.86 260.087219 0.609 263.07254 1.516 263.10675 1.19 265.085602 8.208 276.088562 0.74 277.086182 2.547 278.091888 0.525 279.102661 0.512 281.092438 3.498 291.101624 3.915 304.11972 0.666 319.143921 8.426 320.128448 6.02 336.160431 0.624 337.154694 73.885002 338.174957 24.464001 350.17511 1.887 364.190613 3.268 393.217346 21.91 393.276093 0.558 END IONS BEGIN IONS TITLE=CCMSLIB00010134559 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134559 SCANS=4835 42.033817 1.302 44.013065 3.376 56.04937 5.614 57.06979 0.729 72.044182 8.929 74.059952 0.59 84.044144 0.679 96.080521 3.859 100.075462 5.906 105.033272 2.687 106.049911 0.542 116.049309 2.561 123.043808 0.774 128.049103 2.264 134.072693 0.532 144.04422 6.434 147.044037 1.071 157.064331 0.683 161.059479 3.471 166.122253 0.763 169.064545 0.595 171.055161 1.972 172.039154 41.501999 173.516449 0.481 182.072845 0.611 190.049576 100.0 190.065292 1.23 190.081314 0.697 190.089218 0.791 197.05983 0.872 222.066727 0.658 234.067307 0.649 235.075699 1.022 237.090805 1.551 248.083008 3.584 249.090652 1.86 263.07254 1.516 263.10675 1.19 265.08551 8.208 276.088562 0.74 277.085815 2.547 278.091888 0.525 279.102661 0.512 291.101288 3.915 304.11972 0.666 319.143677 7.677 END IONS BEGIN IONS TITLE=CCMSLIB00010134560 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134560 SCANS=4836 56.049419 6.596 72.044296 1.719 74.060013 0.785 96.080704 7.762 100.075592 11.513 106.049759 0.852 149.055832 1.25 161.060181 0.838 166.122742 1.289 172.039459 55.653999 173.518097 0.839 173.521362 1.317 190.049973 100.0 265.085938 4.473 277.086761 2.32 281.09259 5.271 291.102051 4.278 319.144165 12.697 320.128479 9.071 336.160431 0.94 337.154816 42.289001 338.175049 36.866001 350.175171 2.843 364.190582 4.925 393.21759 6.543 END IONS BEGIN IONS TITLE=CCMSLIB00010134561 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134561 SCANS=4837 43.689594 0.72 43.691822 0.703 56.049435 2.142 96.080688 3.831 100.075562 4.513 101.071106 0.748 172.040405 4.88 173.528214 1.002 173.531189 0.732 190.049896 27.947001 260.087219 0.824 281.092224 3.535 319.143738 3.155 320.128296 3.323 337.154633 100.0 338.174835 28.188 350.174957 0.786 364.190674 3.758 393.217285 29.653999 393.276093 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010134562 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134562 SCANS=4838 42.033836 1.302 44.013092 3.376 56.0494 4.845 57.069839 0.71 72.044197 8.929 84.044121 0.679 96.080544 3.54 100.075493 5.205 105.033325 2.415 116.049377 2.561 123.043747 0.692 128.049194 2.264 134.072693 0.532 144.04422 6.434 147.044006 1.071 157.064407 0.683 161.059418 3.002 166.12233 0.763 169.064545 0.595 171.055099 1.972 172.039139 41.501999 182.072952 0.611 190.049545 100.0 190.065338 1.23 190.081314 0.697 190.089035 0.791 197.059769 0.872 222.066681 0.658 234.066956 0.649 235.0755 0.913 237.090836 1.368 248.08284 3.584 249.090546 1.86 263.07254 1.516 263.106689 0.956 265.085449 7.434 276.088562 0.74 277.085846 2.543 291.101135 3.915 304.11972 0.666 319.143463 7.677 END IONS BEGIN IONS TITLE=CCMSLIB00010134563 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134563 SCANS=4839 56.049408 7.073 72.044289 1.881 96.080658 7.678 100.075569 9.916 149.055801 0.881 161.060806 0.917 166.122742 1.41 172.039429 60.882999 173.518097 0.917 190.049911 100.0 265.085815 4.893 277.086517 2.538 281.092407 5.766 291.10202 4.68 319.144135 13.89 320.128479 9.924 336.160431 1.029 337.154724 46.262001 338.174957 40.328999 350.174774 3.11 364.190491 5.387 393.21759 7.158 END IONS BEGIN IONS TITLE=CCMSLIB00010134564 PEPMASS=393.217 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=MCE-DRUG NAME=ADL5859 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134564 SCANS=4840 43.689594 0.72 43.691822 0.703 56.049416 2.142 96.08065 3.831 100.075523 4.422 172.040161 4.88 173.531189 0.732 190.04985 27.947001 260.087219 0.824 281.092163 3.535 319.144043 3.155 320.128113 3.323 337.154541 100.0 338.174774 28.188 350.174957 0.786 364.190369 3.758 393.217163 29.653999 393.276093 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010134565 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134565 SCANS=4841 53.684521 1.645 53.687382 2.329 69.033203 2.398 149.688095 0.595 149.695618 0.591 149.699677 0.808 149.703064 1.193 149.707809 2.154 149.71228 2.594 149.715759 5.794 149.718628 3.351 149.72319 2.529 149.727127 1.464 149.731369 1.097 149.738861 0.64 149.742676 0.638 173.514999 1.411 173.519211 2.647 173.524567 3.131 173.52858 2.823 173.533615 1.384 196.096649 2.215 230.071808 2.077 240.088135 4.323 245.083466 1.479 276.076965 1.437 306.099426 1.32 309.083923 1.432 310.093079 4.062 315.099457 1.88 316.106628 2.388 324.107941 2.037 332.102203 1.617 333.109528 2.65 340.140137 3.019 344.102478 2.789 347.088257 4.61 359.125824 2.155 361.104431 1.386 364.093079 2.516 377.137207 2.434 387.119385 2.082 401.136108 1.32 402.142914 2.39 405.131592 7.423 415.115601 4.47 419.147217 1.638 425.137268 5.117 433.126343 10.626 435.121918 4.041 447.140533 2.017 453.132324 5.345 467.147156 1.311 483.178101 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134566 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134566 SCANS=4842 53.684521 1.645 53.687706 2.329 69.033203 2.398 173.514999 1.411 173.519211 2.647 173.52449 3.131 173.52858 2.823 173.533615 1.384 196.096649 2.215 230.071808 2.077 240.088135 4.323 245.083466 1.479 276.076965 1.437 306.099426 1.32 309.083923 1.432 310.093079 4.062 315.099457 1.88 316.106628 2.388 324.107941 2.037 332.102203 1.617 333.109528 2.65 340.140137 3.019 344.102478 2.789 347.088257 4.61 359.125824 2.155 361.104431 1.386 364.093079 2.516 377.137207 2.434 387.119385 2.082 401.136108 1.32 402.142914 2.39 405.131592 7.423 415.115601 4.47 419.147217 1.638 425.137268 5.117 433.126343 10.626 435.121918 4.041 447.140533 2.017 453.132324 5.345 467.147156 1.311 483.178162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134567 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134567 SCANS=4843 69.033203 22.570999 173.514999 13.281 173.528564 21.370001 173.533615 13.029 196.096649 20.841999 230.071808 19.542999 240.088135 40.681999 245.083466 13.921 276.076965 13.526 306.099426 12.421 309.083923 13.472 310.093079 38.228001 315.099457 17.694 316.106628 22.474001 324.107941 19.167999 332.102203 15.216 333.109528 24.938999 340.140137 28.41 344.102478 26.245001 347.088257 43.387001 359.125824 20.278999 361.104431 13.044 364.093079 23.674 377.137207 22.909 387.119385 19.591 401.136108 12.424 402.142914 22.488001 405.131592 69.853996 415.115601 42.068001 419.147217 15.414 425.137268 48.16 433.126343 100.0 435.121918 38.029999 447.140533 18.983999 453.132324 50.300999 467.147156 12.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134568 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134568 SCANS=4844 53.684521 1.645 53.687744 2.329 173.519211 2.647 173.52449 3.131 483.178192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134569 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134569 SCANS=4845 53.687641 1.992 173.52858 4.182 483.178162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134570 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134570 SCANS=4846 69.033203 22.570999 173.514999 13.281 173.533615 13.029 196.096619 20.841999 230.071808 19.542999 240.08812 40.681999 245.083466 13.921 276.076965 13.526 306.099426 12.421 309.083923 13.472 310.093475 38.228001 315.099457 17.694 316.106628 22.474001 324.107941 19.167999 332.102203 15.216 333.109528 24.938999 340.140137 28.41 344.102478 26.245001 347.088196 43.387001 359.125824 20.278999 361.104431 13.044 364.093079 23.674 377.137207 22.909 387.119385 19.591 401.136108 12.424 402.142914 22.488001 405.13147 69.853996 415.115479 42.068001 419.147217 15.414 425.137268 48.16 433.126556 100.0 435.122528 38.029999 447.140533 18.983999 453.132141 50.300999 467.147156 12.337 END IONS BEGIN IONS TITLE=CCMSLIB00010134571 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134571 SCANS=4847 53.684521 1.645 53.687744 2.329 173.52449 3.131 483.178131 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134573 PEPMASS=401.232 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=MCE-DRUG NAME=deprodone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1 INCHIAUX=DRSFVGQMPYTGJY-GNSLJVCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134573 SCANS=4849 43.017738 12.314 51.022961 0.724 55.017879 0.451 55.054234 1.033 57.033356 3.608 63.022915 0.64 65.038544 3.251 67.054108 1.652 69.069817 0.613 74.015076 0.797 74.096191 0.953 75.022865 0.777 76.030708 1.103 77.038521 1.943 78.046349 5.948 79.054108 3.914 81.06974 2.519 85.064781 1.41 86.014977 0.506 87.022881 0.842 89.038506 0.62 91.054161 8.983 93.069771 4.863 95.049065 4.026 95.085426 1.701 98.01503 1.307 99.022835 0.666 99.080261 7.961 102.046333 10.214 103.054214 2.577 104.062019 2.002 105.044716 0.587 105.06974 5.08 107.049118 3.427 107.085388 7.207 109.064384 1.021 109.100914 1.319 110.015022 0.587 111.022858 0.94 115.054169 7.41 117.069778 3.606 119.085472 7.583 121.064651 18.405001 121.101028 1.515 122.015053 1.891 123.022873 0.972 123.080353 1.414 124.03067 0.454 125.038445 0.459 126.046379 3.705 127.054176 2.586 128.061996 48.155998 128.06427 0.684 129.069809 1.332 130.077667 0.589 131.049118 5.025 131.085464 3.48 132.056931 6.456 133.064651 0.479 133.101135 1.928 134.047134 0.875 135.022797 0.591 135.068985 0.624 135.080353 10.325 139.054184 2.149 141.069839 8.584 142.077667 1.874 143.08548 8.937 144.0569 1.222 145.064728 4.982 145.101089 4.198 146.072525 0.435 147.080399 41.363998 147.094009 0.692 147.11676 4.939 149.038498 0.884 149.07132 1.485 149.096024 7.516 149.706375 0.577 149.713806 1.108 149.716049 2.075 149.718674 0.579 149.721725 0.848 149.730545 0.533 150.046387 7.132 151.054184 2.017 151.111816 1.151 152.062027 23.728001 153.06987 3.474 155.060257 2.319 155.085434 2.064 156.056931 0.572 157.064819 1.111 157.101028 1.48 158.072647 2.143 159.080414 4.952 159.116806 2.486 160.088379 0.634 161.038559 0.568 161.096115 2.303 162.046432 0.467 163.05423 2.799 163.075348 5.114 163.111618 2.534 165.069962 1.896 166.077698 1.007 167.085617 0.841 168.093399 1.279 169.064865 6.677 170.072617 0.678 171.080444 100.0 171.083633 0.882 171.087067 0.696 172.088272 0.524 173.096207 13.735 173.132797 0.903 173.521057 1.054 173.524124 1.37 173.527084 1.029 174.046478 0.972 175.054382 0.481 175.111938 1.572 176.062134 9.301 177.069916 2.072 178.077774 12.577 179.060333 0.492 179.085587 3.339 180.093399 0.834 181.06485 1.308 181.101166 1.252 182.072693 0.739 183.080643 0.578 183.11734 1.508 185.096191 2.068 187.111832 1.93 189.069946 0.732 189.091278 1.566 190.077759 1.486 191.085571 1.676 192.093628 0.667 193.101181 1.045 194.072708 2.596 195.080582 3.458 195.116913 0.806 196.088409 1.829 197.096146 1.811 199.111603 0.503 201.127441 4.478 202.077774 0.449 203.085892 0.607 204.093094 0.461 205.101456 1.119 207.080627 1.185 207.117065 0.65 208.088501 3.941 209.096237 5.84 210.104355 1.339 211.111893 2.455 212.119736 0.534 213.091293 1.743 215.106964 2.436 219.11705 0.428 220.088715 0.536 221.09642 5.008 222.104141 1.599 223.111969 8.733 224.119873 1.765 225.127594 2.493 233.132553 0.452 234.103409 0.798 235.112 1.967 236.120026 1.126 237.127579 3.049 238.135498 0.506 239.143616 1.195 249.12793 1.656 249.16394 2.049 250.126907 0.838 250.135223 1.484 250.627518 1.333 251.143219 9.264 261.126923 0.835 262.136414 0.897 263.143433 1.178 265.158813 32.560001 266.166656 23.202999 266.199341 0.723 267.141479 0.606 267.17453 23.153999 276.151581 0.712 281.15451 1.04 281.188263 0.52 285.185577 1.864 291.174866 15.074 306.161255 0.569 309.185211 19.658001 323.088715 1.169 383.222168 2.409 END IONS BEGIN IONS TITLE=CCMSLIB00010134574 PEPMASS=401.232 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=MCE-DRUG NAME=deprodone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1 INCHIAUX=DRSFVGQMPYTGJY-GNSLJVCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134574 SCANS=4850 43.017738 33.705002 57.033356 9.875 67.053871 3.038 74.096191 2.608 79.05397 10.713 81.069633 6.893 85.064781 3.859 91.053947 13.056 93.069695 13.309 95.04895 2.906 95.085358 4.657 99.080261 21.789 105.069588 13.903 107.085312 19.725 109.064384 2.793 109.100769 3.611 115.053932 4.149 117.069664 9.871 119.085289 9.372 121.064621 50.375 121.100945 4.148 123.080353 3.869 128.062073 4.278 129.069687 2.217 131.085464 9.523 133.10112 5.277 134.047134 2.395 135.068985 1.709 135.080338 28.26 142.077682 2.773 143.08551 8.772 145.064667 6.443 145.101105 11.49 147.080368 50.345001 147.094009 1.893 147.11673 8.129 149.07132 4.065 149.096024 20.572001 151.111816 3.15 155.085312 5.648 157.100937 4.052 158.072693 5.867 159.080383 13.554 159.116821 6.804 161.096176 6.302 163.075348 13.997 163.111618 6.936 168.093399 3.5 171.08049 100.0 173.096237 37.591999 173.132797 2.473 173.520126 2.885 173.527298 2.817 175.111938 4.302 179.085617 2.274 183.11734 4.127 185.096313 5.66 187.111832 5.283 189.091278 4.287 195.080811 4.796 196.088699 3.45 197.096069 4.956 201.127441 12.256 205.101959 2.217 208.088455 5.815 209.096298 13.356 210.105286 2.306 211.112015 5.285 213.091293 4.772 215.106964 6.668 221.096512 13.706 222.104355 3.62 223.112244 18.658001 224.120453 4.148 225.127625 6.823 234.103409 2.184 235.112045 5.385 236.120667 3.083 237.127777 5.717 239.143616 3.271 249.12793 4.532 249.164505 2.893 250.126907 2.295 250.627518 3.649 251.143616 24.441999 261.126923 2.285 262.136414 2.454 263.143433 3.225 265.159088 49.130001 266.166992 39.645 266.199341 1.979 267.141479 1.66 267.174591 63.374001 276.151581 1.949 281.15451 2.847 281.188263 1.422 285.185577 5.102 291.174866 41.258999 306.161255 1.558 309.185211 53.804001 323.088715 3.2 383.222168 6.594 END IONS BEGIN IONS TITLE=CCMSLIB00010134575 PEPMASS=401.232 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=MCE-DRUG NAME=deprodone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1 INCHIAUX=DRSFVGQMPYTGJY-GNSLJVCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134575 SCANS=4851 43.017693 36.234001 57.033276 10.616 67.053871 3.266 74.096191 2.586 79.053932 11.517 81.069633 7.411 91.053947 14.035 93.069633 14.308 95.04895 3.125 95.085335 5.006 99.079987 2.763 105.06958 14.946 107.085258 19.002001 109.064384 3.003 109.100632 3.392 115.053932 4.461 117.069664 10.611 119.085251 10.076 121.064606 54.154999 121.100922 3.134 128.062073 4.599 129.069687 2.384 131.08551 10.238 133.100967 5.673 134.047134 2.575 135.080246 17.052 142.077682 2.981 143.08551 9.43 145.064667 6.927 145.101044 12.352 147.080338 54.123001 147.116577 4.213 149.096024 4.421 155.085312 6.072 157.101288 4.356 158.072693 6.307 159.080338 14.571 159.116989 4.971 161.096451 5.083 163.075394 7.901 168.093399 3.762 171.080521 100.0 173.096237 32.533001 173.520126 3.101 179.085617 2.445 185.096008 6.084 195.080811 5.156 196.088699 3.709 197.095886 5.327 205.101959 2.383 208.088455 6.251 209.096359 14.358 210.105286 2.479 211.112289 5.645 221.096512 5.612 222.104355 3.892 223.112274 20.058001 224.120453 4.459 225.126663 2.331 234.103409 2.348 235.112076 3.306 236.120667 3.314 237.127975 6.146 249.165146 3.11 251.143936 26.275999 261.126923 2.457 265.159668 7.751 266.166779 4.942 END IONS BEGIN IONS TITLE=CCMSLIB00010134576 PEPMASS=401.232 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=MCE-DRUG NAME=deprodone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1 INCHIAUX=DRSFVGQMPYTGJY-GNSLJVCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134576 SCANS=4852 43.017757 14.861 57.033337 7.655 74.096191 2.608 79.054176 1.859 81.069633 3.146 85.064766 2.503 93.069641 5.377 95.085381 4.339 99.080215 15.782 105.069641 1.983 107.08532 19.725 109.100891 3.611 119.085442 2.324 121.064659 11.193 121.10096 4.148 123.080429 3.869 131.085297 2.317 133.101212 5.197 135.068985 1.709 135.080353 28.26 145.101257 4.554 147.080368 49.303001 147.094009 1.893 147.116791 8.129 149.071381 4.065 149.096024 18.531 151.112015 2.803 157.100327 2.29 159.080597 6.448 159.116714 6.804 161.0961 6.302 163.075378 13.554 163.111542 4.86 171.08049 100.0 173.096252 37.591999 173.132797 2.473 173.527298 2.817 175.111969 4.302 183.117371 4.127 185.096268 4.67 187.11203 5.283 189.09111 1.732 197.096527 4.559 201.127487 12.256 209.096283 5.374 211.111923 5.285 213.091171 1.989 215.107452 2.368 221.096603 12.1 223.112213 14.215 225.128159 5.52 235.111893 5.23 237.128189 4.002 239.144073 3.271 249.127731 4.532 249.163528 1.912 251.143677 15.909 262.136414 2.454 263.143799 3.225 265.159363 45.103001 266.167175 39.645 266.199341 1.979 267.141479 1.66 267.174988 44.977001 276.151581 1.949 281.15451 2.847 281.188263 1.422 285.185608 5.102 291.175323 24.426001 306.161255 1.558 309.186096 13.556 END IONS BEGIN IONS TITLE=CCMSLIB00010134577 PEPMASS=401.232 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=MCE-DRUG NAME=deprodone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1 INCHIAUX=DRSFVGQMPYTGJY-GNSLJVCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134577 SCANS=4853 43.017925 10.551 57.033535 8.411 85.064789 6.064 93.070045 4.819 99.08033 34.243 107.085381 19.752001 121.064735 5.95 123.080261 4.816 133.101242 5.155 135.080383 35.169998 147.080414 54.116001 147.11673 11.099 149.071259 5.187 149.096024 32.330002 151.111633 4.95 159.080002 3.449 159.116806 6.818 161.095963 6.011 163.075302 21.997 163.111664 10.9 171.08046 100.0 173.096222 42.786999 175.111893 3.517 183.117294 3.998 185.096786 6.564 187.11142 3.92 189.091354 6.737 197.095749 5.431 201.12738 13.889 209.096039 3.695 211.111801 6.673 213.091339 7.499 215.106796 10.479 221.096436 21.540001 223.112228 12.649 225.127487 10.723 235.112167 8.463 237.127075 6.155 239.142868 3.197 249.128357 3.23 250.126907 3.607 250.627518 5.735 251.142914 19.545 263.143036 4.483 265.158722 77.211998 266.166718 32.763 267.174316 99.598 285.185547 6.402 291.174591 64.842003 309.184998 84.556999 323.088715 5.03 383.222168 10.362 END IONS BEGIN IONS TITLE=CCMSLIB00010134578 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCK-B Receptor Antagonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134578 SCANS=4854 43.017887 0.954 57.069859 16.434999 69.069939 0.523 105.04464 1.016 106.065033 1.046 118.065079 0.869 123.091331 1.403 139.054153 0.535 140.049393 0.282 145.052261 1.147 149.071091 1.536 149.705734 0.242 149.710159 0.488 149.71376 1.799 149.716309 1.983 149.71907 0.559 149.721771 0.63 149.725342 0.234 164.049393 0.31 166.065094 1.292 167.072968 2.218 168.080688 0.32 173.521408 0.453 173.524536 1.057 173.527679 0.848 179.060349 0.576 182.083771 0.967 192.068192 1.686 193.07605 4.757 194.083847 19.705 195.091782 10.39 206.071396 25.93 207.0793 39.448002 208.087112 5.46 209.095047 4.802 220.087189 2.936 221.071732 0.867 221.094986 10.558 222.078873 5.246 222.102905 2.699 224.082153 5.259 227.118103 0.984 230.117538 1.749 234.103104 0.766 236.08223 1.269 247.098526 0.524 248.082382 1.306 249.08934 1.547 250.097275 1.198 259.098114 0.567 261.138519 0.514 290.165985 0.34 291.137909 0.537 304.144592 1.024 305.151489 0.913 306.160492 46.189999 307.144348 0.916 308.176331 0.978 316.145294 0.408 333.170685 1.213 334.155182 37.036999 351.181519 100.0 377.160614 1.09 482.218689 1.086 499.244843 4.286 END IONS BEGIN IONS TITLE=CCMSLIB00010134579 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCK-B Receptor Antagonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134579 SCANS=4855 57.069859 16.434999 69.07003 0.523 105.04464 1.016 106.065033 1.046 118.065079 0.869 123.091331 1.403 145.052261 1.147 149.071091 1.536 167.073029 2.218 173.52327 1.038 173.528412 0.848 182.083771 0.967 193.076218 1.588 194.083939 7.612 195.091812 10.39 206.071396 25.93 207.0793 39.448002 208.087128 5.46 209.095047 4.802 220.087372 2.936 221.071991 0.867 221.095047 10.558 222.078873 5.246 222.102997 2.699 224.082153 5.259 227.118164 0.984 230.117538 1.749 234.103104 0.766 236.08223 1.269 247.098526 0.524 248.082382 1.306 249.08934 1.547 250.097275 1.198 259.098114 0.567 261.138519 0.514 290.165985 0.34 291.137909 0.537 304.144592 1.024 305.151489 0.913 306.160522 46.189999 307.144348 0.916 308.176331 0.978 316.145294 0.408 333.170685 1.213 334.155182 37.036999 351.181519 100.0 377.160614 1.09 482.218689 1.086 499.244843 4.286 END IONS BEGIN IONS TITLE=CCMSLIB00010134580 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCK-B Receptor Antagonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134580 SCANS=4856 57.069859 35.581001 69.07003 1.132 105.04464 2.199 106.065033 2.264 118.065079 1.881 123.091515 3.037 145.052261 2.483 149.071091 3.326 167.073029 4.803 173.529327 1.753 182.083771 2.093 193.076218 3.437 194.083939 16.48 195.091812 22.493 206.071411 56.138 207.0793 85.403999 208.087128 11.82 209.095047 10.395 220.087372 6.356 221.071991 1.876 221.095047 22.857 222.078873 11.358 222.102997 5.844 224.082153 11.385 227.118164 2.131 230.117706 3.786 234.103104 1.659 236.08223 2.748 247.098526 1.135 248.082382 2.827 249.08934 3.35 250.097641 2.593 259.098114 1.227 261.138519 1.113 291.137909 1.162 304.144592 2.216 305.151489 1.976 306.160522 100.0 307.144348 1.982 334.155212 3.785 END IONS BEGIN IONS TITLE=CCMSLIB00010134581 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCK-B Receptor Antagonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134581 SCANS=4857 123.091454 0.617 173.52327 1.038 230.117371 0.508 306.16095 1.657 334.155304 13.099 351.181488 100.0 377.160187 0.885 482.21759 1.086 499.245026 4.286 END IONS BEGIN IONS TITLE=CCMSLIB00010134582 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCK-B Receptor Antagonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134582 SCANS=4858 123.091042 1.41 173.527527 1.021 206.070984 0.602 207.079697 0.895 230.117401 1.946 250.096329 0.57 290.165985 0.41 306.160461 8.296 308.176331 1.177 316.145294 0.491 333.170685 1.46 334.155121 44.575001 351.181549 100.0 377.16095 1.312 482.219818 1.288 499.243683 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010134583 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134583 SCANS=4859 42.033772 0.878 42.244007 0.475 42.246227 0.595 43.029041 0.477 67.028862 0.558 69.044456 0.831 79.054131 2.093 80.049225 0.735 81.069717 8.214 91.05397 0.928 92.049339 0.661 94.039749 0.832 96.055466 0.765 103.053902 0.699 104.049355 0.859 105.044609 0.45 115.054077 2.854 116.049309 1.311 117.044594 0.713 117.057152 1.699 118.064812 1.026 119.060318 1.265 119.072899 1.526 120.080627 0.501 129.044556 1.051 130.040497 0.473 130.064941 2.23 131.060211 2.117 131.072021 0.353 132.055405 0.591 132.080765 1.124 134.059952 0.391 135.054886 0.5 140.049393 1.082 141.044586 0.4 141.05722 0.451 142.052567 1.485 142.065155 1.894 143.060257 1.038 143.072525 0.448 144.055573 1.884 144.08078 2.682 145.075928 2.454 146.071365 1.291 147.091965 0.485 149.07132 0.428 149.708008 0.706 149.710739 0.794 149.714157 1.663 149.717163 1.296 149.719269 1.11 149.721893 1.03 149.723816 0.43 155.060471 0.822 156.055313 3.187 156.06839 1.769 157.075928 10.962 158.05867 1.08 158.071121 1.113 158.083832 7.902 159.054703 0.452 159.06691 0.501 159.091537 7.613 167.06041 0.967 168.068405 1.451 169.050278 0.452 169.076157 6.886 170.071182 1.759 170.084442 1.667 171.066574 5.772 171.091949 2.07 172.087326 0.926 173.082291 2.225 173.517532 0.459 173.52063 0.643 173.523193 0.537 173.525513 0.679 173.528397 0.57 183.066483 3.072 184.087128 15.513 185.082092 1.045 185.09697 0.504 186.102722 9.288 194.071442 1.402 195.066574 1.112 196.073135 1.102 196.087753 1.221 196.089905 0.463 197.08313 0.539 198.07692 1.045 199.097946 2.865 200.09317 2.384 201.077255 0.491 208.074112 0.482 210.077957 0.768 211.098129 14.046 212.09375 1.463 213.113831 8.203 223.098038 0.959 224.093185 2.793 225.100815 1.132 228.088318 0.64 238.109177 3.103 239.115479 1.431 239.117096 1.079 240.081512 0.681 240.093033 1.009 240.095505 0.481 240.124649 100.0 240.181244 0.759 251.117065 0.846 252.125046 0.831 266.105743 0.612 267.107208 1.105 267.110168 0.445 268.119568 80.904999 268.186615 0.546 278.139374 0.597 320.187805 2.845 348.181854 26.601 380.149628 0.469 380.208374 29.323 398.219421 9.88 END IONS BEGIN IONS TITLE=CCMSLIB00010134584 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134584 SCANS=4860 42.244053 0.629 42.246262 0.788 79.054131 2.774 81.069763 10.885 149.715591 1.303 149.721054 0.972 159.091568 1.043 173.08223 0.93 173.521057 0.808 173.528534 0.632 184.087418 0.823 186.10257 0.764 199.09816 0.981 201.077194 0.583 211.09816 2.713 213.113892 3.231 228.088898 0.723 238.109482 2.357 239.116318 1.051 240.124817 100.0 251.117493 1.121 252.124847 1.101 266.105743 0.812 267.108032 1.058 268.119751 92.345001 278.139374 0.791 320.187561 1.305 348.181946 25.160999 380.149475 0.622 380.208618 38.859001 398.219421 13.093 END IONS BEGIN IONS TITLE=CCMSLIB00010134585 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134585 SCANS=4861 42.244053 1.618 42.246262 2.028 149.715591 3.354 268.119507 19.031 348.181885 17.290001 380.149475 1.601 380.208679 100.0 398.219452 33.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010134586 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134586 SCANS=4862 79.054131 2.774 81.06974 10.885 149.721054 0.972 159.091568 1.043 173.08223 0.93 173.528534 0.632 184.087418 0.823 186.10257 0.764 199.09816 0.981 201.077194 0.583 211.09816 2.713 213.113892 3.231 228.088898 0.723 238.109482 2.357 239.116318 1.051 240.124817 100.0 251.117493 1.121 252.124847 1.101 266.105743 0.812 267.108276 1.058 268.119781 92.345001 278.139374 0.791 320.187683 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010134587 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134587 SCANS=4863 81.069916 2.617 173.521057 1.321 240.124786 2.716 267.107727 1.244 268.11972 100.0 320.187317 1.265 348.181976 41.106998 380.208527 42.213001 398.218903 1.728 END IONS BEGIN IONS TITLE=CCMSLIB00010134588 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134588 SCANS=4864 41.038483 4.805 42.03373 7.388 43.054165 1.439 44.049366 5.711 49.02515 0.941 49.027996 1.504 53.038338 1.01 55.054008 19.948 56.049274 13.308 57.057102 2.246 57.069691 2.192 65.038284 2.409 67.053947 27.421 68.049171 18.384001 69.056961 13.092 69.069572 9.077 70.064827 3.776 77.038322 0.959 79.053963 3.159 80.049133 1.745 81.057213 0.626 81.06958 4.14 82.06485 9.481 83.072632 2.286 84.08046 15.3 85.088326 7.021 91.053986 1.917 93.069618 1.79 94.064873 2.443 95.048828 0.729 95.072617 1.713 95.085243 3.352 96.080521 1.838 97.100807 0.994 98.09613 39.280998 98.104004 0.514 99.104149 0.47 107.048836 2.04 108.056755 0.59 109.100906 11.647 110.096466 0.671 112.111816 10.613 119.048851 1.269 121.064606 8.761 121.10112 0.807 123.043877 1.09 126.127357 75.386002 126.137672 1.242 128.061523 0.872 134.059784 3.117 135.056656 0.53 135.067673 8.756 136.0755 1.82 138.127502 100.0 138.137039 1.645 140.143173 88.986 140.153778 0.681 140.168518 0.802 147.044144 0.624 149.711426 1.322 149.715912 1.598 149.718552 1.537 149.720718 1.261 173.518127 0.806 173.52301 0.926 173.52655 0.805 173.529297 0.591 232.169891 2.094 246.185303 4.84 258.185242 3.316 260.19812 0.418 260.200989 2.57 273.19632 3.662 274.204285 1.672 275.212006 1.541 276.160553 0.529 276.196045 28.781 395.23703 0.767 441.24173 62.896 END IONS BEGIN IONS TITLE=CCMSLIB00010134589 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134589 SCANS=4865 42.033779 2.834 44.049393 9.08 49.02515 1.497 49.027996 2.392 55.05407 6.046 56.049309 19.6 57.057125 3.572 57.06974 3.485 67.053978 4.948 69.069611 14.432 70.064873 6.003 79.053947 1.837 81.069595 6.582 82.064865 15.073 83.072708 1.627 84.080505 24.325001 85.088333 11.162 91.054039 1.952 93.069618 2.297 95.085258 3.378 96.080559 2.316 98.096161 35.737 98.104004 0.818 99.104149 0.748 107.048836 3.244 108.056755 0.938 109.100899 2.798 110.096466 1.066 112.111824 16.874001 119.048851 2.017 121.064598 13.93 123.043877 1.732 126.127464 25.556 126.138649 0.869 134.059799 4.956 135.056656 0.842 135.067673 13.921 136.0755 2.894 138.127533 17.179001 140.143204 88.682999 140.154556 1.083 147.044144 0.991 173.522537 1.471 173.52655 1.28 232.169891 3.33 246.185303 7.695 258.185242 5.272 260.19812 0.665 260.200989 4.086 273.19632 5.822 274.204285 2.659 275.212006 2.45 276.160553 0.841 276.196106 45.759998 395.23703 1.219 441.24173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134590 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134590 SCANS=4866 42.033779 3.196 44.049393 10.239 55.05407 6.817 56.049309 22.101 57.057125 4.028 57.06974 3.929 67.053978 5.579 69.069611 16.274 70.064873 6.769 79.053947 2.072 81.069595 7.422 82.064865 16.997 83.072708 1.835 84.080505 27.43 85.088333 12.587 91.054039 2.202 93.069618 2.591 95.085258 3.809 96.080559 2.611 98.096161 40.297001 98.104004 0.922 99.104149 0.843 107.048836 3.658 108.056755 1.058 109.100899 3.155 110.096466 1.203 112.111824 19.028 119.048851 2.275 121.064598 15.708 123.043877 1.953 126.127464 28.818001 126.138649 0.98 134.059799 5.588 135.056656 0.95 135.067673 15.698 136.0755 3.264 138.127533 19.372 140.143204 100.0 140.154556 1.221 147.044144 1.118 173.522598 1.596 173.52655 1.443 232.169891 3.755 246.185303 8.677 258.185242 5.944 260.19812 0.75 260.200989 4.607 273.19632 6.566 274.204285 2.998 275.212006 2.763 276.160553 0.949 276.196106 51.599998 395.23703 1.375 END IONS BEGIN IONS TITLE=CCMSLIB00010134591 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134591 SCANS=4867 49.02515 1.497 49.027996 2.392 173.522476 1.471 276.195679 1.582 441.24173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134592 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134592 SCANS=4868 42.033848 3.196 44.049469 10.239 55.05415 6.817 56.049393 22.101 57.057213 4.028 57.069824 3.929 67.054062 5.579 69.069725 16.274 70.064964 6.769 79.054024 2.072 81.069695 6.566 82.064972 16.997 83.0728 1.835 84.080605 27.320999 85.08844 12.587 91.054047 2.202 93.069695 2.591 95.085358 3.809 96.080528 2.611 98.096237 40.297001 98.104004 0.922 99.104149 0.843 107.048943 3.658 108.056908 1.027 109.100945 3.155 110.096344 1.203 112.111938 19.028 119.048981 2.23 121.064713 15.708 123.044014 1.909 126.127594 28.818001 134.05986 5.588 135.056656 0.95 135.067734 15.698 136.075394 3.264 138.127609 19.372 140.143295 100.0 147.044357 1.118 173.522827 1.596 232.169952 3.356 246.185425 8.677 258.185394 5.343 260.200836 4.607 273.195984 5.179 274.20343 2.269 275.211365 2.763 276.160553 0.949 276.195862 46.962002 END IONS BEGIN IONS TITLE=CCMSLIB00010134593 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134593 SCANS=4869 49.02515 1.497 49.027996 2.392 173.522476 1.471 276.195679 1.582 441.241699 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134599 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134599 SCANS=4875 51.022751 2.641 52.030582 1.62 53.038441 1.387 55.798683 1.022 55.802082 1.384 56.049232 0.898 57.057117 1.29 63.022659 1.698 64.030518 2.22 65.0383 13.664 77.038246 13.989 78.046074 22.450001 79.053909 6.824 80.049217 1.734 91.054024 0.802 92.025337 12.777 92.049095 2.373 93.03315 2.155 95.04882 11.136 104.049133 8.018 105.044395 2.379 105.057014 1.797 106.064812 9.774 107.048813 3.81 107.060036 3.073 107.072662 2.52 108.056648 17.278999 109.064339 1.029 111.043732 0.979 118.064941 1.122 119.072891 1.207 120.044128 2.849 121.064102 0.884 122.072243 1.676 125.059395 7.464 132.080551 1.232 134.059784 13.326 135.055313 4.867 135.067673 94.251999 135.07756 1.445 135.079514 0.652 136.075455 2.105 147.06778 0.821 148.075653 1.263 149.083633 1.533 149.707672 0.674 149.712463 2.96 149.7155 1.164 149.716705 1.19 149.719635 2.479 150.078629 6.396 150.091354 9.796 162.091278 7.282 163.099228 3.39 164.106979 1.384 165.102249 4.262 173.513855 0.64 173.516922 0.706 173.518188 1.074 173.522034 1.269 173.523529 1.081 173.525482 1.18 173.528275 1.028 173.530472 0.84 173.533188 0.707 177.07872 1.038 178.086456 37.842999 182.117493 0.999 192.101929 9.927 193.096985 1.036 193.109787 100.0 193.125229 0.677 193.131622 0.622 205.097595 0.746 207.113235 1.247 208.120926 16.846001 233.052551 3.145 246.08342 1.774 290.054657 1.854 320.065399 2.398 353.078064 0.637 354.085693 1.342 373.089966 1.103 381.096375 3.95 384.095764 0.818 389.118469 2.531 393.098175 1.404 395.112 1.19 398.101868 0.669 405.173859 2.377 410.163208 0.752 416.209381 2.165 419.13028 0.923 439.138733 6.649 440.145203 2.392 442.187775 1.617 451.158722 3.819 456.141266 3.326 471.164948 16.971001 471.242767 0.677 502.206055 56.168999 END IONS BEGIN IONS TITLE=CCMSLIB00010134600 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134600 SCANS=4876 55.798683 1.171 55.802082 1.585 56.049232 1.028 57.057137 1.477 108.056717 1.296 122.072266 1.919 132.080551 1.411 134.059845 1.195 135.06778 69.572998 135.07782 0.926 136.075424 1.558 148.075516 1.447 149.083725 1.756 150.078659 3.674 150.091583 2.187 162.091354 8.339 163.099365 3.883 164.106873 1.322 165.102173 2.609 173.516922 0.808 173.51828 1.138 173.521286 1.454 173.52504 1.127 177.07872 1.189 178.086533 21.349001 182.117493 1.145 192.102036 11.153 193.10994 100.0 193.125229 0.775 193.131622 0.712 205.097595 0.855 207.113297 1.428 208.120972 19.292999 233.052551 3.602 246.08342 2.031 290.054657 2.124 320.065399 2.746 353.078064 0.73 354.085693 1.537 373.089966 1.264 381.096375 4.524 384.095764 0.937 389.118469 2.898 393.098175 1.608 395.112 1.362 398.101868 0.766 405.173859 2.722 410.163208 0.861 416.209381 2.479 419.13028 1.057 439.138733 7.614 440.145203 2.739 442.187775 1.852 451.158722 4.374 456.141266 3.809 471.164948 19.436001 471.242767 0.776 502.206055 64.327003 END IONS BEGIN IONS TITLE=CCMSLIB00010134601 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134601 SCANS=4877 56.049232 1.478 57.057137 2.123 108.056717 1.862 122.072266 2.758 132.080551 2.027 134.059845 1.718 135.067734 100.0 135.07782 1.33 136.075424 2.239 148.075516 2.08 149.083817 2.523 150.078659 5.281 150.091583 3.144 162.091309 11.986 163.099228 5.581 164.106873 1.9 165.102173 3.751 173.516922 1.162 173.521286 2.089 177.078796 1.709 178.086456 30.686001 182.116608 1.055 192.101929 16.031 193.109833 87.861 193.125229 1.114 193.131622 1.023 205.097595 1.228 207.113449 1.674 208.120895 27.731001 233.052551 5.178 246.083771 2.92 290.054199 3.052 320.065582 1.706 353.078064 1.049 354.085693 2.209 373.089966 1.816 381.096375 6.503 389.118225 4.166 393.097717 1.803 395.110962 1.68 398.101868 1.101 419.13028 1.519 439.138794 10.213 440.145844 2.369 451.160156 1.536 456.14212 1.183 471.167206 1.307 END IONS BEGIN IONS TITLE=CCMSLIB00010134602 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134602 SCANS=4878 55.798683 1.82 55.802082 2.464 173.519073 1.769 471.165131 3.722 502.206024 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134603 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134603 SCANS=4879 135.068008 13.576 149.083557 0.929 162.091537 2.056 163.099655 1.937 173.51712 0.772 173.52504 1.127 177.078629 0.911 178.086731 8.521 182.118073 1.145 192.102264 4.953 193.110016 100.0 207.113174 1.428 208.121124 9.454 246.082489 0.765 290.055756 0.887 320.065308 2.746 384.095764 0.937 389.119354 0.773 393.098541 1.608 395.112915 1.362 405.173859 2.722 410.163208 0.861 416.209381 2.479 439.138702 7.614 440.144806 2.739 442.187775 1.852 451.158356 4.374 456.141083 3.809 471.164795 19.436001 471.242767 0.776 502.207458 1.898 END IONS BEGIN IONS TITLE=CCMSLIB00010134604 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134604 SCANS=4880 56.049232 1.478 57.057137 2.123 108.056717 1.862 122.072266 2.758 132.080551 2.027 134.059845 1.718 135.067734 100.0 135.07782 1.33 136.075424 2.239 148.075516 2.08 149.083817 2.523 150.078659 5.281 150.091583 3.144 162.091309 11.986 163.099228 5.581 164.106873 1.9 165.102173 3.751 173.516922 1.162 177.078796 1.709 178.086441 30.686001 182.116608 1.055 192.101929 16.031 193.109833 87.861 193.125229 1.114 193.131622 1.023 205.097595 1.228 207.113449 1.674 208.120895 27.731001 233.052551 5.178 246.083771 2.92 290.054199 3.052 320.065582 1.706 353.078064 1.049 354.085693 2.209 373.089966 1.816 381.096375 6.503 389.118225 4.166 393.097717 1.803 395.110962 1.68 398.101868 1.101 419.13028 1.519 439.138794 10.213 440.145844 2.369 451.160156 1.536 456.14212 1.183 471.167206 1.307 END IONS BEGIN IONS TITLE=CCMSLIB00010134605 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134605 SCANS=4881 55.798683 1.82 55.802082 2.464 173.519073 1.769 471.165131 3.722 502.205994 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134606 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134606 SCANS=4882 135.068008 13.576 149.083557 0.929 162.091537 2.056 163.099655 1.937 173.51712 0.772 177.078629 0.911 178.086792 8.521 182.118073 1.145 192.102264 4.953 193.110031 100.0 207.113174 1.428 208.121124 9.454 246.082489 0.765 290.055756 0.887 320.065308 2.746 384.095764 0.937 389.119354 0.773 393.098541 1.608 395.112915 1.362 405.173859 2.722 410.163208 0.861 416.209381 2.479 439.138702 7.614 440.144806 2.739 442.187775 1.852 451.158356 4.374 456.141083 3.809 471.164764 19.436001 471.242767 0.776 502.207458 1.898 END IONS BEGIN IONS TITLE=CCMSLIB00010134607 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134607 SCANS=4883 41.038467 3.203 42.033722 3.047 44.04937 12.341 44.051571 0.636 53.038433 1.099 55.054012 2.506 56.049267 0.961 57.057472 0.386 57.471096 0.671 57.474705 0.918 58.064896 38.097 58.068279 1.783 67.028671 0.643 68.049194 1.388 69.044426 5.521 69.069595 3.043 70.064812 7.771 79.017624 0.786 79.053894 9.506 80.049103 0.805 81.069572 22.799999 81.075264 0.635 82.064827 3.788 83.060059 2.718 83.07267 1.029 84.080444 100.0 84.086143 3.299 84.089394 2.605 84.092438 0.764 86.096138 0.466 95.048462 0.425 95.060349 0.583 96.080452 2.803 97.075699 3.796 97.088219 0.796 98.096092 9.017 100.111778 4.436 104.049088 0.974 106.028236 0.912 107.012207 0.611 110.096115 6.208 111.091454 0.759 111.103928 2.017 112.111748 65.587997 112.120132 1.123 112.125687 1.092 117.044121 0.821 119.060165 0.716 124.111885 0.881 125.107147 0.932 127.12265 3.094 128.049469 0.584 129.044357 0.804 129.138321 4.619 130.0522 0.649 131.060226 1.723 134.023544 0.544 136.050369 0.628 143.060287 0.617 145.039429 1.684 149.706985 0.759 149.709412 1.27 149.711304 1.667 149.715271 1.954 149.718491 1.523 149.720993 1.363 149.722794 0.77 154.061111 1.257 155.060089 2.108 156.055206 0.678 157.063034 1.283 158.047485 1.418 158.070831 1.787 159.055176 1.386 164.081741 0.704 166.097565 15.256 169.076111 0.787 170.071396 1.28 171.079025 2.243 173.515518 0.658 173.518219 0.842 173.520721 0.987 173.52449 1.08 173.527176 1.04 173.529907 0.851 183.054901 1.978 184.050415 0.923 184.108185 0.901 186.065994 1.88 191.084778 3.301 197.082169 1.99 198.066467 0.914 198.089828 2.194 199.074203 0.714 211.061279 3.187 212.069366 1.95 213.077164 1.769 216.105255 0.68 223.073654 0.801 225.077225 10.803 226.085068 3.765 227.092667 1.636 227.129456 0.688 233.139252 0.493 238.097137 0.975 238.099625 0.447 239.056351 1.835 239.092865 1.592 240.100525 1.144 241.071594 1.133 253.072357 4.409 254.079742 6.638 255.089432 1.793 255.092377 0.53 255.124054 23.18 255.154831 0.42 256.096802 1.852 267.123871 1.063 269.103577 0.765 269.139587 1.064 270.075958 0.82 271.120117 0.779 278.116302 1.953 282.111969 1.05 283.119202 81.93 283.191406 0.672 284.126984 3.179 285.134796 1.343 296.127106 2.627 297.134674 3.743 297.171509 0.384 299.114288 28.746 299.144592 0.442 310.14209 0.667 313.1297 0.98 325.166199 20.372 326.174103 3.22 331.085846 0.729 339.182495 0.639 347.081696 0.574 364.107971 0.945 432.169006 0.856 517.259033 41.188 END IONS BEGIN IONS TITLE=CCMSLIB00010134608 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134608 SCANS=4884 42.033806 1.643 44.049374 12.341 44.051571 0.636 53.038441 1.099 55.054008 1.643 56.049267 0.961 57.057472 0.386 57.471096 0.671 57.474705 0.918 58.064911 38.097 58.068279 1.783 68.049339 0.464 69.069611 3.043 70.064819 7.771 79.053902 9.506 81.06958 22.799999 81.075264 0.635 82.064842 3.788 83.060059 2.718 83.072708 0.774 84.080452 100.0 84.086143 3.299 84.089394 2.605 84.092438 0.764 86.096138 0.466 95.048462 0.425 96.080452 2.803 97.075752 0.456 97.088219 0.796 98.096092 9.017 100.111778 4.436 110.0961 6.208 111.091476 0.396 111.103889 2.017 112.111771 58.511002 112.120155 1.123 112.125542 1.029 124.111885 0.881 125.107147 0.932 127.12265 3.094 129.138321 4.619 154.061661 0.441 164.081741 0.704 166.097458 1.835 173.519806 0.947 173.52507 0.982 173.530228 0.831 191.084778 3.301 216.105255 0.68 226.084503 0.393 227.093719 0.462 233.139252 0.493 238.099625 0.447 241.071274 0.594 254.07988 1.422 255.089447 0.887 255.124069 10.582 255.154831 0.42 256.096222 1.101 267.123871 1.063 269.103577 0.765 269.139587 1.064 278.116302 1.953 282.111664 1.05 283.119171 81.93 283.191406 0.672 284.126801 3.055 285.134796 1.343 296.126953 2.627 297.134674 3.743 297.171509 0.384 299.114075 28.746 299.144592 0.442 310.14209 0.667 313.1297 0.98 325.166107 20.372 326.173828 3.22 331.085846 0.729 339.182495 0.639 347.081696 0.574 364.107971 0.945 432.169006 0.856 517.259033 41.188 END IONS BEGIN IONS TITLE=CCMSLIB00010134609 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134609 SCANS=4885 42.033806 1.643 44.049374 12.341 44.051571 0.636 53.038441 1.099 55.054008 1.643 56.049267 0.961 57.057472 0.386 58.064911 38.097 58.068279 1.783 68.049339 0.464 69.069611 3.043 70.064819 7.771 79.053902 9.506 81.06958 22.799999 81.075264 0.635 82.064842 3.788 83.060059 2.718 83.072708 0.774 84.080452 100.0 84.086143 3.299 84.089394 2.605 84.092438 0.764 86.096138 0.466 95.048462 0.425 96.080452 2.803 97.075752 0.456 97.088219 0.796 98.096092 9.017 100.111778 4.436 110.0961 6.208 111.091476 0.396 111.103889 2.017 112.111771 58.511002 112.120155 1.123 112.125542 1.029 124.111885 0.881 125.107147 0.932 127.12265 3.094 129.138321 4.619 154.061661 0.441 164.081741 0.704 166.097458 1.835 173.519531 0.947 173.52507 0.982 173.530228 0.831 191.084778 3.301 216.105865 0.68 226.084503 0.393 227.093719 0.462 233.139252 0.493 238.099625 0.447 241.071274 0.594 254.07988 1.422 255.089447 0.887 255.124069 10.582 255.154831 0.42 256.096222 1.101 267.123871 1.063 269.103577 0.765 269.139587 1.064 278.116302 1.953 282.111664 1.05 283.119171 81.93 283.191406 0.672 284.126801 3.055 285.134796 1.343 296.126953 2.627 297.134674 3.743 297.171509 0.384 299.114075 28.746 299.144592 0.442 310.14209 0.667 313.1297 0.98 325.166107 20.372 326.173828 3.22 331.085846 0.729 339.182495 0.639 347.081696 0.574 364.107971 0.945 432.169006 0.856 END IONS BEGIN IONS TITLE=CCMSLIB00010134610 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134610 SCANS=4886 57.471096 1.628 57.474705 2.228 112.111984 1.589 173.520294 1.338 216.104507 1.374 517.259033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134611 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134611 SCANS=4887 42.033657 1.106 44.049244 11.699 44.051571 0.685 53.038319 1.15 55.053883 1.768 56.049118 0.825 58.064758 38.888 58.068314 1.919 58.069836 1.175 69.069443 2.42 70.064674 8.366 79.053703 9.702 81.069397 23.357 81.075012 0.683 82.064682 3.996 83.059875 2.926 83.072586 0.833 84.080246 100.0 84.08625 3.551 84.089142 2.804 84.092445 0.822 96.080246 2.352 97.087959 0.856 98.095901 9.462 100.111549 4.775 110.095894 6.683 111.103661 2.172 112.11158 62.016998 112.120445 1.209 112.125542 1.107 125.106857 0.871 127.122406 3.242 129.138107 4.972 164.081451 0.695 166.096924 1.456 173.52507 1.057 191.084518 3.553 216.105362 0.65 241.070724 0.639 254.079803 1.531 255.089096 0.954 255.123962 11.391 256.095947 1.185 267.123962 0.878 269.102631 0.823 269.139374 1.145 278.116089 2.102 282.111511 1.131 283.119049 88.195 283.191406 0.724 284.126648 3.288 285.134857 1.446 296.12674 2.828 297.134491 4.03 299.113983 30.944 310.14209 0.718 313.130035 0.949 325.166046 21.93 326.173889 3.466 331.085388 0.785 339.182495 0.688 347.081696 0.618 364.107635 1.017 432.168549 0.921 END IONS BEGIN IONS TITLE=CCMSLIB00010134612 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134612 SCANS=4888 57.471096 1.628 57.474705 2.228 112.111984 1.589 216.104507 1.374 517.259033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134613 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134613 SCANS=4889 41.038494 2.545 42.033745 1.519 43.018047 0.137 44.049404 1.073 50.015076 0.171 51.02277 1.115 53.002117 0.121 53.038631 0.617 54.024853 0.146 54.027721 0.193 55.017849 0.451 55.051239 0.142 55.054188 3.788 56.049355 0.631 57.03352 0.416 57.057156 1.261 57.069942 0.928 57.586464 0.174 57.590374 0.371 57.593956 0.237 58.061989 0.149 58.065094 5.695 59.068481 0.705 63.022717 0.69 65.038353 2.128 66.046623 0.122 67.041374 0.286 67.05397 14.234 67.060349 0.254 68.049202 5.56 69.033485 0.274 69.069878 2.808 70.064919 2.018 71.049164 0.856 71.068466 0.152 71.085762 0.171 73.064789 0.171 74.014732 0.24 75.02269 0.2 76.030525 0.266 77.038307 0.832 78.046066 0.456 79.054161 5.523 79.06208 0.101 80.049255 0.225 80.057663 0.298 81.05719 0.216 81.069862 16.719 81.074333 0.313 82.064865 4.741 82.073326 0.787 83.049164 0.891 83.060425 0.402 83.072655 3.644 83.085564 1.492 84.080818 13.643 84.085365 0.146 85.028664 0.115 85.064835 0.515 85.078117 0.176 85.08419 3.071 89.038284 0.792 91.054054 2.384 93.063065 0.166 93.069748 7.389 94.064804 0.507 95.048943 1.153 95.07267 0.573 95.085419 8.712 96.080566 3.489 97.064873 1.327 97.101257 1.722 98.096413 1.79 99.044151 2.373 99.080391 0.174 99.099854 0.414 100.112167 0.933 101.059723 0.102 101.115326 0.216 102.046143 0.812 103.054146 0.203 105.044594 0.16 105.062042 0.148 105.069939 6.277 107.049538 0.221 107.085617 7.719 108.080574 0.301 109.064911 2.355 109.088341 0.43 109.101318 5.02 110.096489 0.958 111.080482 1.111 111.105148 0.157 111.116905 0.216 112.112068 12.86 112.119469 0.162 112.12162 0.197 113.059799 0.312 113.096107 0.211 113.115585 4.327 115.053963 3.847 117.070107 1.186 119.085686 10.061 121.064972 1.588 121.101288 6.989 122.015099 0.198 122.096092 0.308 123.080589 1.846 123.116905 2.028 124.111969 62.094002 124.121254 0.755 124.128197 0.442 124.133179 0.415 125.096268 1.351 125.106827 0.128 125.119659 0.519 126.046051 0.386 127.054138 0.243 127.123192 0.5 128.061859 2.687 128.12677 0.209 129.070114 0.567 129.138748 1.799 130.077774 0.17 130.142136 0.47 131.0858 3.492 133.064941 0.37 133.10141 8.673 135.080673 2.054 135.116989 3.242 137.09642 1.329 137.132675 1.03 139.075531 0.211 139.111984 0.496 141.070511 0.272 141.091522 0.233 142.078064 0.295 143.085831 1.752 144.093521 0.269 145.065628 0.102 145.101456 5.692 147.080765 1.279 147.117142 6.184 149.09642 5.834 149.117569 0.11 149.132812 2.92 149.71315 0.3 149.717346 0.347 149.720627 0.172 151.112106 0.636 151.148285 0.234 153.091354 0.135 155.085846 1.129 156.08429 3.489 157.0914 0.161 157.101486 2.901 158.109634 0.306 159.080734 0.43 159.117157 5.626 161.096497 1.956 161.132828 4.33 161.148865 0.122 162.140793 0.11 163.053909 0.302 163.100418 0.206 163.112076 18.337999 163.148163 1.854 164.062119 0.249 165.069931 1.219 165.091309 0.287 165.127823 1.615 166.097565 0.189 167.086441 0.12 167.106918 0.159 168.094498 0.269 169.101761 1.993 170.109436 0.312 171.11731 2.805 171.133911 0.154 172.125702 0.159 173.096664 0.824 173.115158 0.144 173.13298 4.317 173.150757 0.129 173.517212 0.219 173.521652 0.264 173.523285 0.32 173.527832 0.241 173.531372 0.158 175.11232 4.288 175.148697 4.27 175.166168 0.116 177.09198 0.113 177.110077 0.158 177.127914 5.645 177.164291 0.644 179.106445 0.162 179.1436 0.669 181.103149 0.113 181.123901 0.119 182.109756 0.339 183.117447 1.572 184.12587 0.145 185.114059 0.121 185.133011 2.67 186.140778 0.13 187.11232 0.698 187.148712 3.335 189.127991 2.074 189.164246 1.029 191.085419 1.737 191.143539 1.668 192.088257 0.634 193.123077 0.581 193.159073 0.588 195.117722 0.118 196.124969 0.418 197.133087 1.953 197.152298 0.143 198.093918 0.112 198.1409 0.168 199.148697 1.529 201.128021 0.631 201.164352 2.295 203.121902 0.131 203.143631 2.951 203.179642 0.54 205.123474 0.256 205.15947 0.927 207.139191 0.188 210.140839 0.179 211.148773 2.525 212.157547 0.134 213.164429 1.202 215.14357 1.441 215.180084 1.308 216.056885 0.699 216.105743 100.0 216.143661 0.35 216.155258 0.673 217.107681 0.178 217.159409 1.042 217.195358 0.149 219.175339 0.254 221.154449 1.668 223.148727 0.125 223.170975 0.207 224.158249 0.119 225.164841 1.077 227.091644 0.114 227.180283 2.583 229.159454 1.166 229.196014 1.548 230.167191 0.214 231.17482 0.344 233.154129 0.549 233.190811 0.311 235.16983 0.443 238.172165 0.146 239.180618 0.418 241.195969 0.744 243.174683 0.453 243.211395 0.344 245.190475 4.793 247.170105 0.244 247.207016 0.227 255.091568 0.116 255.124756 0.682 255.211426 0.15 256.098267 0.144 256.127594 0.765 257.191223 0.301 257.22699 1.143 259.206146 0.242 267.211426 2.335 268.128448 0.111 275.237518 0.329 279.12149 0.107 283.119995 4.29 284.12323 6.216 285.130859 0.168 285.134766 0.15 285.22226 4.625 296.127563 0.139 297.134277 0.31 298.13797 0.287 299.115112 1.361 300.11792 2.094 303.232513 2.56 303.270721 0.147 314.131897 0.102 325.167114 0.93 326.17038 2.095 327.177795 0.266 419.158844 0.247 433.171234 0.135 475.222076 0.318 518.25946 6.092 518.3302 13.336 END IONS BEGIN IONS TITLE=CCMSLIB00010134614 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134614 SCANS=4890 41.03904 0.112 42.034241 0.148 43.018047 0.137 44.049568 0.79 53.002117 0.121 53.038658 0.617 54.024853 0.146 54.027721 0.193 55.01796 0.451 55.051239 0.142 55.054295 3.788 56.04961 0.236 57.03352 0.416 57.057495 0.134 57.069942 0.928 57.586464 0.174 57.590374 0.371 57.593956 0.237 58.061989 0.149 58.065174 5.695 59.068481 0.705 65.038719 0.424 66.046623 0.122 67.054268 4.525 68.049484 0.231 69.033485 0.274 69.069878 2.808 70.06517 1.516 71.049164 0.856 71.068466 0.152 71.085762 0.171 73.064789 0.171 77.038811 0.305 79.05426 5.523 79.06208 0.101 80.057663 0.298 81.069885 16.719 81.074333 0.313 82.065231 1.372 82.073326 0.787 83.049164 0.891 83.060425 0.402 83.073166 0.478 83.085564 1.492 84.080826 13.643 84.085365 0.146 85.028664 0.115 85.064835 0.515 85.078117 0.176 85.08419 3.071 91.054413 2.384 93.063065 0.166 93.069946 7.389 95.049225 1.153 95.085594 8.712 96.080933 1.127 97.064873 1.327 97.101257 1.722 98.096535 1.79 99.044151 2.373 99.080391 0.174 99.099854 0.414 100.112167 0.933 101.059723 0.102 101.115326 0.216 103.054642 0.099 105.044594 0.16 105.062042 0.148 105.070007 6.277 107.049538 0.221 107.085655 7.719 109.064911 2.355 109.101318 5.02 110.096596 0.958 111.080544 1.111 111.105148 0.157 111.116905 0.216 112.11219 12.86 112.119469 0.162 112.12162 0.197 113.059799 0.312 113.096107 0.211 113.115585 4.327 115.054756 0.116 117.070107 1.186 119.085732 10.061 121.065033 1.588 121.101387 6.989 123.080681 1.846 123.116943 2.028 124.112251 62.094002 124.133743 0.415 125.096268 1.351 125.106827 0.128 125.120026 0.272 127.123192 0.5 128.062775 0.144 128.12677 0.209 129.070114 0.567 129.138748 1.799 130.077774 0.17 130.142136 0.47 131.0858 3.492 133.065018 0.37 133.10141 8.673 135.080673 2.054 135.11702 3.242 137.09642 1.329 137.132675 1.03 139.075531 0.211 139.111984 0.496 141.070511 0.272 141.091522 0.233 142.078064 0.295 143.085831 1.752 144.093521 0.269 145.065628 0.102 145.101486 5.692 147.080765 1.279 147.117142 6.184 149.09642 5.834 149.117569 0.11 149.132812 2.92 151.112106 0.636 151.148285 0.234 153.091354 0.135 155.085846 1.129 156.084457 3.489 157.101486 2.901 158.109634 0.306 159.080734 0.43 159.117188 5.626 161.096497 1.956 161.132828 4.33 161.148865 0.122 162.140793 0.11 163.100418 0.206 163.112122 18.337999 163.148239 1.854 165.091309 0.287 165.127823 1.615 166.097565 0.189 167.086441 0.12 167.106918 0.159 168.094498 0.269 169.101761 1.993 170.109436 0.312 171.11731 2.805 171.133911 0.154 172.125702 0.159 173.096664 0.824 173.115158 0.144 173.13298 4.317 173.150757 0.129 173.521652 0.264 173.527832 0.241 175.11232 4.288 175.148697 4.27 175.166168 0.116 177.09198 0.113 177.110077 0.158 177.127914 5.645 177.164291 0.644 179.106445 0.162 179.1436 0.669 181.103149 0.113 181.123901 0.119 182.109756 0.339 183.117447 1.572 184.12587 0.145 185.114059 0.121 185.133011 2.67 186.140778 0.13 187.11232 0.698 187.148712 3.335 189.127991 2.074 189.164246 1.029 191.085419 1.737 191.143539 1.668 192.088257 0.634 193.123077 0.581 193.159073 0.588 195.117722 0.118 196.124969 0.418 197.133087 1.953 197.152298 0.143 198.093918 0.112 198.1409 0.168 199.148697 1.529 201.128021 0.631 201.164352 2.295 203.121902 0.131 203.143631 2.951 203.179642 0.54 205.123474 0.256 205.15947 0.927 207.139191 0.188 210.140839 0.179 211.148773 2.525 212.157547 0.134 213.164429 1.202 215.143723 1.441 215.180206 1.308 216.057281 0.699 216.10585 100.0 216.143631 0.35 216.155487 0.673 217.107681 0.178 217.159409 1.042 217.195358 0.149 219.175339 0.254 221.154449 1.668 223.148727 0.125 223.170975 0.207 224.158249 0.119 225.164841 1.077 227.091644 0.114 227.180283 2.583 229.159454 1.166 229.196014 1.548 230.167191 0.214 231.17482 0.344 233.154129 0.549 233.190811 0.311 235.16983 0.443 238.172165 0.146 239.180618 0.418 241.195969 0.744 243.174683 0.453 243.211395 0.344 245.190475 4.793 247.170105 0.244 247.207016 0.227 255.091568 0.116 255.124756 0.682 255.211426 0.15 256.098267 0.144 256.127594 0.765 257.191223 0.301 257.22699 1.143 259.206146 0.242 267.211426 2.335 268.128448 0.111 275.237518 0.329 279.12149 0.107 283.119995 4.29 284.12323 6.216 285.130859 0.168 285.134766 0.15 285.22226 4.625 296.127563 0.139 297.134277 0.31 298.13797 0.287 299.115112 1.361 300.11792 2.094 303.232513 2.56 303.270721 0.147 314.131897 0.102 325.167114 0.93 326.17038 2.095 327.177795 0.266 419.158844 0.247 433.171234 0.135 475.222076 0.318 518.25946 6.092 518.3302 13.336 END IONS BEGIN IONS TITLE=CCMSLIB00010134615 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134615 SCANS=4891 41.03904 0.18 42.034241 0.238 43.018047 0.221 44.049614 1.272 53.002117 0.195 53.038666 0.994 54.025017 0.22 55.017986 0.726 55.051239 0.228 55.054333 6.101 56.04961 0.38 57.033581 0.67 57.057495 0.216 57.069988 1.494 58.065212 9.171 59.068527 1.135 65.038719 0.683 66.046623 0.196 67.054283 7.288 68.049484 0.373 69.033524 0.441 69.069946 4.521 70.065201 2.441 71.049225 1.378 71.068466 0.246 71.085899 0.257 73.064766 0.275 77.038811 0.491 79.054291 8.894 79.06208 0.162 80.057663 0.48 81.069931 26.924 81.074066 0.504 82.065239 2.209 82.073364 1.267 83.049194 1.435 83.060509 0.647 83.073174 0.77 83.085632 2.151 84.080872 21.972 84.085365 0.235 85.028664 0.185 85.064873 0.747 85.078117 0.284 85.084251 4.945 91.054413 3.839 93.063065 0.267 93.069977 11.899 95.049248 1.856 95.085648 14.03 96.08094 1.814 97.064911 2.137 97.101326 1.658 98.096603 2.883 99.044266 2.099 99.08036 0.281 99.099884 0.666 100.112297 0.937 101.059723 0.165 101.115387 0.269 103.054642 0.16 105.044594 0.257 105.070061 10.108 107.049538 0.356 107.085693 12.431 109.064941 3.792 109.101379 7.752 110.096626 1.543 111.080551 1.653 111.105362 0.209 112.112267 12.554 113.05986 0.435 113.115677 3.841 115.054756 0.187 117.070137 1.91 119.085777 16.202 121.065071 2.557 121.101433 11.255 123.080757 2.973 123.117035 2.394 124.112282 100.0 124.133934 0.669 125.096367 1.948 125.120026 0.438 127.123352 0.592 128.062775 0.233 129.070114 0.914 129.138718 0.968 130.077774 0.273 130.142227 0.325 131.085846 5.623 133.065018 0.596 133.101471 13.968 135.080734 3.309 135.117142 4.679 137.096466 2.14 137.132782 0.956 139.075531 0.339 139.111801 0.268 141.070511 0.438 141.091415 0.179 142.078064 0.476 143.085861 2.821 144.093521 0.433 145.065628 0.164 145.101547 9.166 147.080872 2.059 147.117218 8.709 149.096497 9.395 149.117569 0.177 149.132965 2.961 151.112015 0.771 153.091034 0.16 155.085922 1.818 156.084518 5.619 157.101547 4.672 158.109634 0.493 159.080795 0.693 159.117233 9.06 161.096542 3.149 161.132904 5.774 162.140793 0.176 163.100418 0.332 163.112198 19.931 163.148193 1.359 165.091324 0.327 165.127869 1.624 166.097565 0.305 167.086441 0.194 168.094498 0.434 169.101852 3.21 170.109436 0.502 171.117371 4.497 172.125702 0.256 173.096848 1.095 173.133072 6.654 173.150757 0.209 173.527649 0.388 175.112366 5.014 175.148834 4.559 177.091736 0.165 177.110077 0.254 177.127991 5.825 177.164108 0.488 179.143784 0.599 181.103149 0.181 182.109848 0.546 183.117508 2.532 184.12587 0.234 185.133072 3.752 186.140778 0.21 187.112259 1.086 187.148804 3.987 189.127945 1.805 189.164383 0.942 191.085327 0.463 191.14357 1.622 192.088852 0.218 193.12323 0.335 193.158981 0.344 195.117722 0.19 196.125031 0.673 197.133102 2.701 197.152298 0.23 198.093918 0.18 198.1409 0.27 199.148773 1.778 201.127991 0.556 201.164337 1.974 203.143661 2.046 203.180176 0.316 205.122849 0.168 205.159775 0.523 210.14093 0.288 211.148819 2.109 212.156982 0.197 213.164612 1.066 215.143646 1.053 215.180389 0.804 216.057755 0.536 216.106018 79.292999 217.159607 0.691 219.175308 0.231 221.154953 0.366 223.148727 0.201 224.158249 0.192 225.164871 0.862 227.091644 0.183 227.180298 1.371 229.159393 0.787 229.196304 0.81 230.16655 0.186 231.175034 0.192 233.153244 0.166 235.169907 0.196 238.171829 0.234 239.180984 0.306 241.195587 0.38 243.174332 0.219 245.191147 0.43 255.091568 0.187 255.124756 1.098 256.098267 0.233 256.127594 1.232 257.191772 0.162 257.22702 0.191 267.211578 0.53 268.128448 0.178 279.12149 0.172 283.119995 6.908 284.123169 10.011 285.130859 0.271 285.222992 0.237 296.127563 0.224 297.134277 0.498 298.138306 0.462 299.115021 2.191 300.117981 3.372 314.131897 0.164 325.167053 1.218 326.17038 3.061 327.177856 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010134616 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134616 SCANS=4892 57.586464 0.219 57.590374 0.466 57.593956 0.297 81.069908 0.797 83.085617 0.194 95.085548 1.195 97.10125 0.332 99.044121 0.426 107.085548 0.328 109.101341 0.684 119.085587 0.401 121.101318 0.457 123.116562 0.384 124.112282 2.395 133.101303 0.534 135.116714 0.432 137.132309 0.207 145.100922 0.452 147.117126 0.845 149.096024 0.485 149.132675 0.565 156.083893 0.31 157.101425 0.192 159.116974 0.678 161.096344 0.264 161.132523 0.538 163.11203 2.986 163.148178 0.538 165.127838 0.46 171.116791 0.353 173.132706 0.7 173.52803 0.289 175.112198 0.937 175.148392 0.681 177.127701 1.014 177.163986 0.209 179.143204 0.311 185.132706 0.309 187.1483 0.608 189.128067 0.339 189.163574 0.206 191.143356 0.36 193.122955 0.203 193.158478 0.205 197.133591 0.298 199.147934 0.319 201.127731 0.205 201.164276 0.437 203.143463 0.845 203.17897 0.243 205.159042 0.363 211.148605 0.457 213.163574 0.226 215.1436 0.528 215.179977 0.581 216.056793 0.602 216.105652 100.0 216.143631 0.439 216.15535 0.693 217.107361 0.224 217.159256 0.426 221.154205 1.554 225.164749 0.317 227.180069 1.255 229.15947 0.438 229.195694 1.054 231.174377 0.299 233.154266 0.677 233.190369 0.39 235.169632 0.556 241.195938 0.42 243.173645 0.272 243.21051 0.202 245.190338 6.019 247.170654 0.224 257.226746 1.436 259.205597 0.232 267.211029 2.932 275.237518 0.413 285.221985 5.808 303.232483 3.215 303.270721 0.185 518.258362 7.651 518.3302 16.747 END IONS BEGIN IONS TITLE=CCMSLIB00010134617 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134617 SCANS=4893 44.049507 0.62 53.038635 0.211 54.0247 0.146 54.027721 0.193 55.017891 0.172 55.054218 2.028 57.033436 0.307 57.069866 0.563 58.061989 0.149 58.065109 3.119 59.068413 0.436 67.054207 1.339 69.033424 0.17 69.069778 1.928 70.065102 0.703 71.049095 0.76 71.08564 0.171 73.064812 0.167 79.054176 1.967 81.069824 13.533 81.074738 0.204 82.065178 0.264 82.07328 0.587 83.04911 0.596 83.060341 0.393 83.073143 0.181 83.085503 1.492 84.08075 8.972 85.064804 0.515 85.084106 2.042 91.054413 0.569 93.069862 2.741 95.049171 0.443 95.085533 7.067 96.08091 0.326 97.064835 1.252 97.101219 1.722 98.096405 0.954 99.044098 2.373 99.080429 0.134 99.099815 0.301 100.112091 0.933 101.11528 0.216 105.062042 0.148 105.069893 2.998 107.085594 4.97 109.064873 1.626 109.10125 5.02 110.09655 0.637 111.080544 1.111 111.104973 0.157 111.116905 0.216 112.112144 12.86 112.119469 0.162 112.12162 0.197 113.059753 0.312 113.096107 0.211 113.115532 4.327 117.070023 0.447 119.085655 6.185 121.064964 0.826 121.101334 5.269 123.080574 1.394 123.116936 2.028 124.112183 30.5 124.133247 0.16 125.096176 1.351 125.106827 0.128 127.12307 0.5 128.12677 0.209 129.070129 0.165 129.138748 1.799 130.14209 0.47 131.085693 1.825 133.101334 6.952 135.080597 1.827 135.116943 3.242 137.096375 1.194 137.132675 1.03 139.075546 0.127 139.112045 0.496 141.091583 0.233 143.0858 1.09 145.101456 3.966 147.080658 1.139 147.117081 6.184 149.096375 5.519 149.132751 2.92 151.112183 0.636 151.148285 0.234 153.091583 0.135 155.085709 0.7 156.084412 2.076 157.10141 2.211 159.080643 0.293 159.117157 4.781 161.096451 1.908 161.132797 4.33 161.148865 0.122 163.112091 18.337999 163.14827 1.854 165.091309 0.287 165.127792 1.615 167.106918 0.159 169.101624 1.45 171.117294 2.805 171.133911 0.154 173.096527 0.824 173.115158 0.144 173.132919 4.317 173.521652 0.264 175.112305 4.288 175.148636 4.27 175.166168 0.116 177.092209 0.113 177.127899 5.645 177.164444 0.644 179.106445 0.162 179.143631 0.669 181.123901 0.119 182.109512 0.113 183.117386 1.386 185.114059 0.121 185.13298 2.67 187.112381 0.698 187.148712 3.335 189.128006 2.074 189.164276 1.029 191.085434 1.737 191.143555 1.668 192.088135 0.634 193.123062 0.581 193.159271 0.588 196.124802 0.147 197.133011 1.953 199.148773 1.529 201.128113 0.631 201.164383 2.295 203.121902 0.131 203.143661 2.951 203.179688 0.54 205.123734 0.256 205.1595 0.927 207.139191 0.188 210.140701 0.13 211.148773 2.525 212.158051 0.134 213.164459 1.202 215.143784 1.441 215.180206 1.308 216.057388 0.699 216.105927 100.0 216.155594 0.673 217.108078 0.148 217.159378 1.042 217.195358 0.149 219.175354 0.254 221.154572 1.668 223.170975 0.207 225.164856 1.077 227.180359 2.583 229.15947 1.166 229.196091 1.548 230.167526 0.214 231.175064 0.344 233.154175 0.549 233.191605 0.177 235.170029 0.412 238.172531 0.138 239.18045 0.418 241.196106 0.744 243.175278 0.453 243.211807 0.344 245.190659 2.598 247.169693 0.244 247.207016 0.227 255.211426 0.15 257.19104 0.301 257.227264 1.069 259.206573 0.242 267.211823 2.179 283.119995 1.249 284.123474 1.575 285.134766 0.15 285.222778 2.092 298.137146 0.113 299.115326 0.525 300.117706 0.772 303.232788 0.375 325.167145 0.93 326.17038 2.095 327.177673 0.139 419.158844 0.247 433.171234 0.135 475.222076 0.318 518.263489 1.607 END IONS BEGIN IONS TITLE=CCMSLIB00010134618 PEPMASS=332.218 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=MCE-DRUG NAME=Marimastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C INCHI=InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 INCHIAUX=OCSMOTCMPXTDND-OUAUKWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134618 SCANS=4894 41.038616 1.179 42.033897 0.118 43.017879 0.538 43.054276 0.265 44.049564 0.129 53.002316 0.062 53.038616 0.171 54.03384 0.183 55.017891 0.119 55.05423 0.58 56.049454 0.376 57.033485 0.478 57.069901 0.185 59.049202 0.109 61.010483 0.695 62.023602 0.191 65.038574 0.436 67.054146 0.24 69.033455 0.061 69.069794 11.891 69.073067 0.138 69.076462 0.2 69.992416 0.063 70.065079 0.403 71.072884 1.781 71.085411 0.214 79.054176 1.194 80.01297 0.241 80.049393 0.626 81.057281 0.171 81.069801 6.592 82.065086 0.06 83.049049 0.395 83.072937 0.067 83.085449 0.08 85.028313 0.083 85.064743 0.158 86.083977 0.417 86.087105 0.214 86.089714 0.21 86.092911 0.349 86.096344 100.0 86.09877 1.116 86.10144 1.544 86.10569 1.419 86.108398 0.939 86.112228 0.347 86.11544 0.236 87.080406 0.148 88.039268 0.14 91.053871 0.138 92.049393 0.262 93.057243 0.114 95.049088 0.171 96.08075 0.212 97.064735 0.564 99.080376 0.222 100.039215 0.752 100.075562 0.14 102.091286 0.229 105.928131 0.205 107.060341 0.243 108.0681 0.43 109.064713 1.368 110.023598 0.319 110.059914 0.18 112.07563 0.505 114.018471 0.248 114.091072 0.158 118.052361 0.27 123.055336 0.131 123.938576 0.488 124.063255 0.075 124.075722 0.301 127.075294 2.996 128.034195 0.7 137.059692 0.834 138.925339 0.141 139.054245 0.146 142.086288 0.131 144.101898 7.6 144.105026 0.093 144.108536 0.086 145.085876 0.209 145.133636 2.136 149.710617 0.093 149.713226 0.31 149.715546 0.313 149.718872 0.237 149.722321 0.076 152.070633 0.188 153.949387 0.97 160.096848 0.866 166.065308 0.48 170.081268 2.266 171.960022 0.295 172.097 1.029 173.518417 0.122 173.521332 0.06 173.523865 0.17 173.526169 0.122 182.084015 0.133 183.091522 0.065 188.091919 1.21 192.068253 0.413 193.076248 0.522 205.077011 0.162 209.095016 0.097 209.976196 0.414 210.102722 0.492 211.032745 0.067 211.086823 0.255 212.15274 0.093 212.155167 0.11 212.164688 15.553 231.964203 0.128 239.051361 0.304 240.159698 7.873 240.188217 0.159 253.966141 0.314 255.170471 0.076 256.15448 0.228 271.201996 5.08 271.977142 0.36 273.181366 12.605 274.06488 2.72 283.16626 0.242 299.196625 0.323 301.176086 19.864 332.070251 1.492 332.217926 0.903 332.325836 0.11 END IONS BEGIN IONS TITLE=CCMSLIB00010134619 PEPMASS=332.218 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=MCE-DRUG NAME=Marimastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C INCHI=InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 INCHIAUX=OCSMOTCMPXTDND-OUAUKWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134619 SCANS=4895 41.038521 1.179 43.017765 0.494 43.05418 0.265 55.054073 0.28 56.049347 0.376 57.033295 0.204 61.010483 0.695 62.023529 0.191 67.054001 0.238 69.069649 11.891 69.073883 0.138 69.076462 0.2 70.064941 0.398 71.072716 1.125 71.085228 0.214 79.053963 0.675 80.012802 0.23 80.049286 0.38 81.069641 6.592 83.04892 0.395 85.064651 0.158 86.083977 0.417 86.08654 0.214 86.089714 0.21 86.096291 100.0 86.101418 1.544 86.105782 1.419 86.108398 0.939 86.112228 0.347 86.11544 0.236 91.053871 0.138 92.049286 0.144 95.048874 0.147 96.080696 0.212 97.06459 0.564 99.080254 0.222 100.039093 0.752 100.075409 0.14 105.928131 0.205 108.067978 0.274 109.06459 1.368 110.023537 0.319 110.059776 0.18 112.075508 0.261 114.018394 0.248 114.090919 0.158 118.052361 0.27 123.938576 0.488 124.075706 0.301 127.075203 1.816 128.03418 0.7 137.059662 0.834 138.925339 0.141 144.102066 2.131 145.085831 0.209 145.133652 2.136 153.949387 0.97 160.096893 0.346 166.065445 0.221 170.081314 2.019 171.960022 0.295 172.097061 1.029 173.518417 0.122 188.092133 0.678 193.076385 0.414 205.077011 0.162 209.976196 0.414 210.102692 0.254 212.164871 5.459 231.964203 0.128 239.051285 0.197 240.159698 7.873 240.188217 0.159 253.966141 0.314 256.154419 0.15 271.201996 5.08 271.977142 0.36 273.181396 12.605 274.065002 1.362 283.16626 0.242 299.196625 0.323 301.176086 19.864 332.070251 1.492 332.217926 0.903 332.325836 0.11 END IONS BEGIN IONS TITLE=CCMSLIB00010134620 PEPMASS=332.218 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=MCE-DRUG NAME=Marimastat (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C INCHI=InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 INCHIAUX=OCSMOTCMPXTDND-OUAUKWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134620 SCANS=4896 41.038521 1.179 43.017765 0.494 43.05418 0.265 55.054073 0.28 56.049347 0.376 57.033295 0.204 61.010483 0.695 62.023529 0.191 67.054001 0.238 69.069633 11.891 69.073883 0.138 69.076462 0.2 70.064941 0.398 71.072716 1.125 71.085228 0.214 79.053963 0.675 80.012802 0.23 80.049286 0.38 81.069641 6.592 83.04892 0.395 85.064651 0.158 86.089714 0.21 86.096138 100.0 86.101723 1.338 86.105682 1.419 86.108215 0.939 86.111992 0.347 86.11544 0.236 91.053871 0.138 92.049286 0.144 95.048874 0.147 96.080696 0.212 97.06459 0.564 99.080254 0.222 100.039093 0.752 100.075409 0.14 105.928131 0.205 108.067978 0.274 109.06459 1.368 110.023537 0.319 110.059776 0.18 112.075508 0.261 114.018394 0.248 114.090919 0.158 118.052361 0.27 123.938576 0.488 124.075706 0.301 127.075188 1.816 128.03418 0.7 137.059662 0.834 138.925339 0.141 145.085831 0.209 153.949265 0.568 160.096649 0.31 166.065445 0.221 170.081299 2.019 171.959885 0.182 193.076385 0.414 205.077011 0.162 210.102692 0.254 212.164932 0.731 239.051285 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010134621 PEPMASS=332.218 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=MCE-DRUG NAME=Marimastat (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C INCHI=InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 INCHIAUX=OCSMOTCMPXTDND-OUAUKWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134621 SCANS=4897 69.069771 0.403 86.084 0.52 86.08654 0.358 86.09639 100.0 86.10099 1.871 86.105904 0.723 86.108711 0.716 86.112305 0.308 144.102005 2.102 145.133606 3.329 153.949493 0.733 160.096786 0.206 171.960114 0.492 172.097015 1.644 173.518417 0.204 188.09227 0.436 209.975967 0.58 212.164795 4.386 231.964203 0.214 240.159622 13.149 240.188217 0.265 253.965973 0.488 256.154877 0.157 271.201965 8.485 271.977142 0.601 273.181305 21.052999 274.064667 1.636 283.16626 0.405 299.196625 0.54 301.176025 33.178001 332.069977 2.493 332.217926 1.508 332.325836 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010134622 PEPMASS=332.218 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=MCE-DRUG NAME=Marimastat (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C INCHI=InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1 INCHIAUX=OCSMOTCMPXTDND-OUAUKWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134622 SCANS=4898 69.069885 0.487 86.083954 0.465 86.096405 100.0 86.101463 1.724 86.105881 0.991 86.108459 0.721 86.112442 0.357 127.075409 0.188 144.102097 2.379 145.133682 2.384 153.949417 1.083 160.097153 0.387 170.081512 0.185 171.960007 0.227 172.097107 1.149 188.092072 0.757 209.976379 0.462 212.164902 6.093 240.15979 8.67 253.966309 0.351 256.154144 0.168 271.202118 2.13 273.181549 8.145 274.065247 1.52 301.176239 6.638 332.070923 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010134628 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134628 SCANS=4904 41.026093 0.266 50.015182 0.478 51.022984 7.486 52.030807 2.99 53.038635 0.965 54.033894 0.245 56.013161 0.685 63.022961 0.271 65.038589 6.095 66.046417 1.963 67.041672 1.574 76.030838 0.256 77.038589 3.697 78.033836 0.468 78.046402 14.189 79.041656 2.945 79.054184 0.251 80.049469 2.436 82.065125 0.223 86.096413 0.501 89.038574 1.556 90.046402 0.39 91.041656 0.428 91.054222 0.256 92.049431 19.122 93.057259 28.42 93.05983 0.232 94.065117 0.339 95.049164 12.728 96.044388 1.136 98.015221 0.237 104.049492 47.393002 104.053581 0.417 105.033539 0.277 105.044769 1.989 105.057297 43.837002 105.060844 0.579 106.041306 0.196 106.065163 0.189 110.06002 28.103001 116.049538 0.615 120.044525 0.189 133.052261 2.603 134.059998 0.892 137.04718 4.991 139.054199 0.297 149.0401 0.364 149.047165 100.0 149.050201 0.489 149.054123 0.559 149.074966 0.871 149.700577 0.214 149.7061 0.277 149.709137 0.342 149.712769 0.536 149.71553 1.053 149.718567 0.534 149.72168 0.451 149.725601 0.315 149.728439 0.338 150.046494 2.096 151.054504 0.184 152.062073 0.392 164.049683 0.516 165.057663 0.192 166.065277 0.492 169.065002 0.974 173.517731 0.444 173.520386 0.502 173.523926 0.621 173.525864 0.383 173.527328 0.578 173.53154 0.42 177.042267 24.934999 177.057465 0.522 178.050049 1.871 178.065323 1.021 179.060608 0.298 179.073151 0.687 180.080902 0.827 181.037155 11.042 192.068298 0.491 193.076202 1.386 194.08403 5.354 195.091888 2.061 205.076324 0.67 206.084137 2.504 207.091949 6.963 208.099792 14.147 222.102951 4.694 223.110703 0.332 224.118546 1.091 225.102692 2.285 250.082809 0.266 250.09169 0.445 250.097763 35.396 250.113358 0.194 267.100708 0.592 269.075226 0.315 269.092377 50.066002 269.109253 0.322 286.134277 0.383 298.134491 0.606 315.160797 2.209 359.150269 60.511002 377.161163 5.51 END IONS BEGIN IONS TITLE=CCMSLIB00010134629 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134629 SCANS=4905 65.038399 1.987 78.046249 1.316 80.049377 0.627 86.096413 0.501 92.049316 17.785 93.057152 28.42 104.049408 3.806 105.057175 22.458 110.059898 12.457 133.052246 2.026 134.059952 0.79 137.047089 1.627 149.04718 100.0 149.074966 0.871 173.517731 0.444 173.520386 0.502 173.522919 0.508 173.527939 0.578 173.53154 0.42 177.042297 16.943001 178.050125 1.871 181.037201 9.858 194.084106 1.333 195.091904 1.094 207.092056 2.209 208.09996 3.227 222.103134 1.866 225.10289 1.912 250.097946 18.576 269.092438 50.066002 315.160614 1.716 359.150299 60.511002 377.161163 5.51 END IONS BEGIN IONS TITLE=CCMSLIB00010134630 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134630 SCANS=4906 65.038399 1.987 78.046249 1.316 80.049377 0.627 86.096336 0.473 92.049271 17.785 93.057114 28.42 104.049408 3.806 105.057159 22.458 110.059868 12.457 133.052139 0.783 134.059952 0.79 137.047089 1.627 149.047165 100.0 149.074966 0.871 173.517731 0.444 173.522919 0.508 177.042297 13.882 178.050018 0.978 181.037201 9.858 194.084106 1.333 195.091904 1.094 207.092041 2.209 208.09996 3.227 222.103134 1.866 225.102859 0.971 250.098038 18.576 269.093964 0.409 END IONS BEGIN IONS TITLE=CCMSLIB00010134631 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134631 SCANS=4907 86.096481 1.002 92.049492 8.515 93.057327 10.208 105.057343 2.127 110.060066 4.677 133.052292 4.046 149.047333 7.37 173.520386 1.004 173.53154 0.839 177.042267 33.841 178.05014 3.737 207.092072 2.57 225.102905 3.819 250.097748 16.205 269.092377 100.0 315.160614 3.428 359.150116 69.889 END IONS BEGIN IONS TITLE=CCMSLIB00010134632 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134632 SCANS=4908 93.057449 0.732 173.527939 0.955 177.042496 2.177 178.050201 1.12 250.097595 1.648 269.092529 36.542999 359.150391 100.0 377.161163 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010134633 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134633 SCANS=4909 65.038399 1.987 78.046249 1.316 80.049377 0.627 86.096336 0.473 92.049278 17.785 93.057114 28.42 104.049408 3.806 105.057159 22.458 110.059875 12.457 133.052139 0.783 134.059952 0.79 137.047089 1.627 149.047165 100.0 149.074966 0.871 173.517731 0.444 177.042282 13.882 178.050018 0.978 181.037216 9.858 194.084106 1.333 195.091904 1.094 207.092041 2.209 208.09996 3.227 222.103134 1.866 225.102859 0.971 250.098053 18.576 269.093964 0.409 END IONS BEGIN IONS TITLE=CCMSLIB00010134634 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134634 SCANS=4910 86.096481 1.002 92.049492 8.515 93.057327 10.208 105.057343 2.127 110.060066 4.677 133.052292 4.046 149.047333 7.37 173.53154 0.839 177.042267 33.841 178.05014 3.737 207.092072 2.57 225.102905 3.819 250.097748 16.205 269.092377 100.0 315.160614 3.428 359.150116 69.889 END IONS BEGIN IONS TITLE=CCMSLIB00010134635 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134635 SCANS=4911 93.057449 0.732 177.042496 2.177 178.050201 1.12 250.097595 1.648 269.092529 36.542999 359.15036 100.0 377.161163 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010134636 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134636 SCANS=4912 42.128471 0.572 42.130695 0.498 51.022968 0.836 51.773106 0.225 53.038647 0.519 63.022995 1.589 65.038612 3.692 66.046486 0.226 72.277489 0.166 75.022926 0.39 76.030777 0.188 77.038582 1.435 78.03389 0.392 79.04171 0.332 79.054283 4.276 80.049461 0.187 81.06958 0.405 89.038643 24.698 90.03389 0.22 90.046501 2.066 91.041679 0.205 91.054298 1.135 92.049522 5.084 95.049164 5.497 96.044434 0.453 102.033829 0.49 102.046364 0.239 103.041695 0.417 103.054283 0.416 104.049553 9.44 105.0336 3.544 105.044769 1.358 105.057396 4.554 106.065285 0.422 107.049141 0.272 107.060555 3.845 115.041779 0.279 115.054405 0.179 116.049561 3.04 117.057343 0.773 118.04142 1.139 118.052536 0.19 119.08535 0.4 120.044449 0.566 128.04953 0.486 129.044785 2.193 130.040009 0.884 130.052658 2.72 130.065262 1.149 131.060501 4.048 132.044678 0.393 132.068405 0.345 133.052399 0.437 134.060226 1.549 137.047195 0.533 138.03389 0.282 138.046448 0.989 139.054321 0.161 140.049545 0.407 142.052704 0.687 143.060699 0.247 146.071396 0.2 147.055359 0.866 149.071167 0.173 149.701187 0.235 149.707184 0.163 149.709915 0.356 149.712036 0.327 149.713699 0.846 149.716675 1.176 149.720108 0.43 149.723358 0.367 149.731857 0.166 150.046371 1.027 151.05423 0.585 152.0495 0.479 152.062073 1.241 153.044739 0.309 153.057236 0.326 153.069931 0.264 154.065201 0.26 155.060486 1.017 155.070221 0.405 156.055756 18.167 156.068268 0.945 157.063583 2.314 157.076401 0.696 158.071533 1.996 161.038513 0.24 162.033844 0.337 163.041885 0.238 163.054245 0.263 164.04953 4.33 165.044891 0.375 165.057449 1.533 166.065323 0.266 167.073166 0.59 168.06842 0.83 168.0811 3.239 169.064896 3.155 170.06015 0.517 171.066666 1.247 173.082474 4.202 173.519058 0.462 173.523148 0.59 173.52623 0.455 173.529465 0.347 174.066528 18.587999 175.041763 0.244 177.044891 0.246 177.057449 1.658 178.065277 3.59 179.060532 1.235 179.073135 4.992 180.06868 0.182 180.080917 3.256 181.063736 0.255 181.076248 0.436 182.071701 0.506 183.067352 0.649 183.079712 0.216 185.082458 5.994 188.049606 1.062 189.044922 0.533 189.053635 0.215 189.057404 0.365 190.052765 0.364 190.065262 0.635 191.060547 1.958 191.073242 0.355 192.068329 10.932 192.081161 0.21 193.063492 0.187 193.076508 0.254 194.060303 0.446 194.071442 0.396 195.07933 0.546 195.091888 10.087 196.075806 0.601 197.107697 1.254 203.060593 0.877 204.055954 0.37 204.068436 0.617 205.076248 21.794001 206.07193 0.544 206.084061 31.461 207.080292 0.663 207.082855 0.515 207.091934 100.0 207.101089 0.504 207.103455 0.737 207.106659 0.237 208.087082 0.222 208.099899 17.628 213.044815 0.252 214.052719 0.177 215.060638 0.622 216.068558 0.819 217.063904 0.963 217.076523 0.573 218.084198 0.781 219.079575 0.642 219.092117 0.982 220.087372 0.784 221.095337 0.283 222.090393 0.204 222.103027 0.28 225.102509 1.139 232.087341 0.933 233.095078 1.159 234.102951 2.627 235.098053 0.235 243.07933 0.542 244.087402 0.919 245.08255 2.037 245.095428 0.635 246.090424 3.627 246.102386 4.098 257.083405 0.171 259.098236 5.499 260.106079 9.69 261.049805 0.545 261.097351 0.447 261.101074 0.319 261.113831 88.244003 261.12677 0.253 261.130157 0.433 289.089905 0.564 289.094116 0.51 289.108978 80.339996 289.128082 0.414 289.184082 0.513 307.119568 7.647 379.167053 30.15 397.17746 1.828 END IONS BEGIN IONS TITLE=CCMSLIB00010134637 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134637 SCANS=4913 42.128471 0.649 42.130695 0.565 79.054321 2.772 81.06958 0.46 89.038681 9.362 90.046776 0.425 95.049477 0.588 104.049789 1.419 105.03363 3.214 105.057442 2.336 107.060555 4.358 116.049614 1.133 118.041466 1.291 119.08535 0.454 131.060608 1.304 132.044815 0.445 133.052521 0.394 134.060272 1.608 155.070221 0.459 156.055862 1.376 157.063522 0.549 157.076538 0.789 158.071701 1.806 168.081207 3.671 173.082565 2.321 173.519058 0.523 173.522125 0.624 173.529465 0.393 174.066666 13.694 183.066574 0.711 185.082642 3.051 195.092102 3.363 197.107758 1.421 206.084503 2.077 207.092133 55.136002 208.100052 5.016 219.092117 1.113 225.102509 1.291 234.102982 2.977 244.087433 0.85 245.095718 0.516 246.101852 4.644 259.098602 1.482 260.106354 10.981 261.049805 0.618 261.113983 100.0 289.1091 83.359001 289.184082 0.582 307.119568 8.666 379.167084 34.167 397.17746 2.072 END IONS BEGIN IONS TITLE=CCMSLIB00010134638 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134638 SCANS=4914 79.054321 2.772 81.06958 0.46 89.038681 9.362 90.046776 0.425 95.049477 0.588 104.049789 1.419 105.03363 3.214 105.057442 2.336 107.060562 4.358 116.049614 1.133 118.041466 1.291 131.060608 1.304 132.044815 0.445 133.052521 0.394 134.060272 1.608 156.055862 1.376 157.063522 0.549 157.076538 0.789 158.071701 1.806 168.081207 3.671 173.082626 2.321 173.519058 0.523 173.521255 0.624 174.066666 13.694 183.066574 0.711 185.082718 3.051 195.092407 1.22 197.107864 1.421 206.084503 2.077 207.092178 55.136002 208.100052 5.016 219.092117 1.113 234.102982 2.977 244.087433 0.85 245.095718 0.516 246.101852 4.644 259.098602 1.482 260.106354 10.981 261.049805 0.618 261.113983 100.0 289.109283 12.143 307.119446 1.018 END IONS BEGIN IONS TITLE=CCMSLIB00010134639 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134639 SCANS=4915 42.128548 0.677 107.060501 0.722 173.082474 2.056 173.523087 0.684 185.082535 2.668 195.092056 4.034 197.10762 1.389 207.092102 39.367001 225.102509 1.549 261.114075 3.986 289.10907 100.0 289.184082 0.698 307.119598 10.396 379.167053 34.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010134640 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134640 SCANS=4916 42.128407 1.899 42.130695 1.653 119.08535 1.327 155.070221 1.345 173.529465 1.151 195.091614 1.245 207.091949 9.139 289.109039 60.720001 307.119568 6.067 379.167114 100.0 397.17746 6.063 END IONS BEGIN IONS TITLE=CCMSLIB00010134641 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134641 SCANS=4917 79.054321 2.772 89.038696 9.362 90.046776 0.425 95.049477 0.588 104.049789 1.419 105.03363 3.214 105.057442 2.336 107.060562 4.358 116.049614 1.133 118.041466 1.291 131.060608 1.304 132.044815 0.445 133.052521 0.394 134.060272 1.608 156.055862 1.376 157.063522 0.549 157.076538 0.789 158.071701 1.806 168.081207 3.671 173.082626 2.321 173.519058 0.523 174.066681 13.694 183.066574 0.711 185.082718 3.051 195.092407 1.22 197.107864 1.421 206.084503 2.077 207.092178 55.136002 208.100052 5.016 219.092117 1.113 234.102982 2.977 244.087433 0.85 245.095718 0.516 246.101852 4.644 259.098602 1.482 260.106354 10.981 261.049805 0.618 261.113983 100.0 289.109283 12.143 307.119446 1.018 END IONS BEGIN IONS TITLE=CCMSLIB00010134642 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134642 SCANS=4918 42.128548 0.677 107.060501 0.722 173.082474 2.056 173.523087 0.684 185.082535 2.668 195.092056 4.034 197.10762 1.389 207.092087 39.367001 225.102509 1.549 261.114075 3.986 289.10907 100.0 289.184082 0.698 307.119568 10.396 379.167023 34.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010134643 PEPMASS=397.177 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=MCE-DRUG NAME=Mocetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134643 SCANS=4919 42.128407 1.899 42.130695 1.653 119.08535 1.327 195.091614 1.245 207.091949 9.139 289.109009 60.720001 307.119568 6.067 379.167023 100.0 397.17746 6.063 END IONS BEGIN IONS TITLE=CCMSLIB00010134644 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134644 SCANS=4920 46.908321 0.37 46.910892 0.275 52.01823 0.226 53.002247 0.268 53.038467 1.05 55.017731 0.761 55.054066 21.045 55.05722 0.595 56.049484 0.114 57.033344 0.349 71.048996 0.316 77.038574 0.232 83.042419 0.307 83.048805 100.0 83.054649 2.725 83.057625 2.314 83.060349 1.065 83.063751 0.396 89.038559 0.423 90.046394 0.542 95.04911 0.304 101.059349 0.272 103.054207 0.591 115.05423 0.164 117.057365 0.147 118.052513 0.11 121.04483 0.131 122.052628 0.492 123.060402 3.578 128.062012 0.511 129.069733 0.291 130.06514 0.635 133.044785 0.159 135.047867 0.388 135.060532 0.143 144.068253 0.404 145.064819 0.136 145.076019 1.138 146.052689 0.106 148.05574 1.598 149.039734 0.585 149.704391 0.152 149.709091 0.331 149.712906 0.268 149.715958 0.786 149.718277 0.269 149.723953 0.248 149.727264 0.214 150.047668 0.321 150.071365 4.704 151.055298 0.982 155.060379 0.134 157.07608 11.274 159.060516 0.113 160.068466 0.223 161.063736 0.172 162.071457 0.435 163.042801 3.644 163.055481 1.556 167.073105 0.115 173.521744 0.342 173.525314 0.379 174.071579 0.223 175.055588 0.265 175.092255 0.374 176.050827 1.251 177.058395 0.301 177.07132 0.302 178.066452 11.779 178.084793 0.24 186.071655 0.187 187.079346 0.508 189.058151 0.258 190.066513 1.555 191.07428 0.157 196.068466 0.274 197.076294 0.136 199.079315 0.391 200.050888 0.131 201.07106 0.269 202.066574 0.121 202.102982 0.866 203.087036 0.623 204.082336 0.831 209.076263 0.117 212.087418 0.485 213.071655 0.662 213.094864 0.168 214.066788 0.191 215.074524 1.253 217.089279 0.329 222.071564 0.191 223.079346 0.131 227.074081 0.277 230.0979 1.448 232.113068 0.274 235.07962 0.177 236.087341 0.155 237.094574 0.249 248.08725 0.095 249.083282 0.096 251.074188 0.124 252.081985 0.101 263.098236 0.205 264.10672 0.229 266.097931 0.107 277.114685 0.289 279.130035 0.275 306.140045 0.303 307.124847 0.638 319.112 0.275 320.120239 0.721 322.135345 6.242 334.087952 0.238 334.135498 16.441 356.156586 0.456 357.140472 0.127 374.166962 3.1 404.177368 3.05 422.187744 17.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010134645 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134645 SCANS=4921 46.908321 0.37 46.910892 0.275 53.002247 0.268 53.038452 1.05 55.017731 0.761 55.054062 21.045 55.05722 0.595 57.033344 0.349 71.048996 0.316 83.042419 0.307 83.048805 100.0 83.054649 2.725 83.057625 2.314 83.060349 1.065 83.063751 0.396 101.059349 0.272 123.060272 0.606 128.06192 0.459 129.069641 0.291 130.065033 0.42 144.068268 0.384 145.076035 1.138 148.055664 0.582 149.039703 0.585 149.709091 0.331 149.71553 0.572 149.723953 0.248 150.047714 0.321 150.071289 1.867 151.055267 0.982 157.07608 11.274 162.071503 0.435 163.04248 0.814 163.055588 1.556 173.520615 0.342 175.055481 0.265 175.092407 0.374 176.050827 1.251 177.058273 0.301 177.071747 0.302 178.066528 8.405 178.084793 0.24 187.079269 0.508 189.057602 0.258 190.066574 1.555 199.079315 0.391 201.07106 0.269 202.103027 0.866 203.087143 0.623 204.082336 0.831 212.087509 0.485 213.071808 0.662 215.07457 1.253 217.089615 0.329 227.074081 0.277 230.09787 1.448 232.113068 0.274 237.094574 0.249 264.107056 0.229 277.115112 0.289 279.130035 0.275 306.139801 0.303 307.124878 0.638 320.120636 0.721 322.135681 2.776 334.087952 0.238 334.135498 16.441 356.157166 0.456 374.167023 3.1 404.177368 3.05 422.187744 17.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010134646 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134646 SCANS=4922 53.002247 0.373 53.038452 1.464 55.017731 1.061 55.054089 29.332001 55.05722 0.83 57.033344 0.486 71.048996 0.441 83.042419 0.427 83.04892 100.0 83.05455 1.971 83.057755 1.494 83.060356 0.953 83.063881 0.436 101.059418 0.38 123.060272 0.845 128.06192 0.639 129.069641 0.405 130.065033 0.585 144.068268 0.535 145.076035 1.586 148.055664 0.812 149.039703 0.815 150.047714 0.447 150.071289 2.602 151.055267 1.369 157.07608 15.713 162.071503 0.606 163.04248 1.134 163.055588 2.169 173.519867 0.406 175.055481 0.37 175.092407 0.522 176.050827 1.744 177.058273 0.42 177.071747 0.421 178.066559 11.715 178.084793 0.335 187.079269 0.708 189.057602 0.36 190.066574 2.167 199.079315 0.545 201.07106 0.375 202.103027 1.208 203.087143 0.868 204.082336 1.158 212.087509 0.676 213.071808 0.923 215.07457 1.747 217.089615 0.459 227.074081 0.386 230.09787 2.018 232.113068 0.382 237.094574 0.347 264.107056 0.319 277.115112 0.402 279.130035 0.383 306.139801 0.423 307.124878 0.89 320.120636 1.005 322.136658 1.047 334.1362 6.299 356.157166 0.636 374.167542 1.774 END IONS BEGIN IONS TITLE=CCMSLIB00010134647 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134647 SCANS=4923 55.053925 4.341 83.048676 100.0 83.054779 2.725 83.057526 2.314 83.06031 1.065 83.063652 0.396 101.059273 0.239 157.07579 0.232 173.520432 0.312 178.065964 0.397 322.135498 2.776 334.135529 16.441 374.16687 3.1 404.177734 2.261 422.18808 3.745 END IONS BEGIN IONS TITLE=CCMSLIB00010134648 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134648 SCANS=4924 46.908321 0.885 46.910892 0.658 55.054081 2.096 83.048912 100.0 83.054344 1.656 83.0578 1.273 83.06041 1.047 149.709091 0.792 149.71553 1.366 149.723953 0.594 173.521408 0.818 322.135284 1.232 334.087952 0.569 334.135193 27.455999 374.166534 1.055 404.177094 7.292 422.187683 41.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010134649 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134649 SCANS=4925 53.002247 0.373 53.038452 1.464 55.017731 1.061 55.054089 29.332001 55.05722 0.83 55.058834 0.538 57.033344 0.486 71.048996 0.441 83.042419 0.427 83.04892 100.0 83.05455 1.971 83.057755 1.494 83.060356 0.953 83.063881 0.436 101.059418 0.38 123.060272 0.845 128.06192 0.639 129.069641 0.405 130.065033 0.585 144.068268 0.535 145.076035 1.586 148.055664 0.812 149.039703 0.815 150.047714 0.447 150.071289 2.602 151.055267 1.369 157.07608 15.713 162.071503 0.606 163.04248 1.134 163.055588 2.169 173.519867 0.406 175.055481 0.37 175.092407 0.522 176.050827 1.744 177.058273 0.42 177.071747 0.421 178.066559 11.715 178.084793 0.335 187.079269 0.708 189.057602 0.36 190.066574 2.167 199.079315 0.545 201.07106 0.375 202.103027 1.208 203.087143 0.868 204.082336 1.158 212.087509 0.676 213.071808 0.923 215.07457 1.747 217.089615 0.459 227.074081 0.386 230.09787 2.018 232.113068 0.382 237.094574 0.347 264.107056 0.319 277.115112 0.402 279.130035 0.383 306.139801 0.423 307.124878 0.89 320.120636 1.005 322.136658 1.047 334.1362 6.299 356.157166 0.636 374.167542 1.774 END IONS BEGIN IONS TITLE=CCMSLIB00010134650 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134650 SCANS=4926 55.053925 4.341 83.048653 100.0 83.054779 2.725 83.057526 2.314 83.06031 1.065 83.063652 0.396 101.059273 0.239 157.07579 0.232 173.520432 0.312 178.065964 0.397 322.135498 2.776 334.135498 16.441 374.16687 3.1 404.177734 2.261 422.18808 3.745 END IONS BEGIN IONS TITLE=CCMSLIB00010134651 PEPMASS=422.187 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=MCE-DRUG NAME=TAK-071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1 INCHIAUX=WFSARWQASFQZMG-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134651 SCANS=4927 46.908321 0.885 46.910892 0.658 55.054081 2.096 83.048912 100.0 83.054344 1.656 83.0578 1.273 83.06041 1.047 149.709091 0.792 149.723953 0.594 173.521408 0.818 322.135284 1.232 334.087952 0.569 334.135193 27.455999 374.166534 1.055 404.177094 7.292 422.187622 41.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010134652 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134652 SCANS=4928 42.563747 1.166 43.017918 0.898 44.979439 1.874 52.018215 6.085 53.038628 2.717 57.044773 0.871 58.995018 12.644 65.038589 5.04 66.033844 4.003 67.054237 2.06 80.049469 2.478 82.06514 0.914 84.055641 0.879 91.054222 1.662 92.049454 2.698 93.033539 0.824 93.057289 1.576 97.010658 12.357 99.026314 5.142 109.010521 0.997 110.999657 1.655 111.026382 0.931 116.049568 1.21 117.057343 1.044 119.060516 0.913 121.010696 1.04 122.00592 2.65 123.026299 2.072 124.021576 7.958 125.015282 1.423 126.037216 8.668 129.010132 7.353 134.018478 0.951 135.026291 0.901 136.021637 1.976 136.034134 1.675 138.010559 0.79 138.994537 6.577 139.005753 6.798 139.021225 2.66 143.060471 1.374 144.068222 2.201 148.034058 1.205 149.015244 1.471 149.042099 2.131 149.703232 1.849 149.705719 1.371 149.713562 1.781 149.715958 6.876 149.720322 2.265 149.729599 1.169 150.037231 16.577 152.016495 15.522 154.077759 0.888 160.021469 0.869 161.016876 1.995 162.037247 1.816 163.032578 4.428 164.016586 3.207 167.073181 1.177 173.513748 1.799 173.522263 3.667 173.524109 4.066 173.526718 1.108 173.529724 2.749 177.048279 11.634 177.057663 1.514 178.065369 1.003 179.07309 1.342 181.043167 6.166 184.034317 1.298 184.087448 0.824 187.032516 2.316 190.065125 1.917 193.043091 1.337 193.07634 0.826 196.021683 1.356 198.050064 0.9 202.042419 0.897 203.051254 1.071 204.059219 6.303 204.068542 1.094 205.043213 5.28 205.076263 5.944 209.029602 0.853 210.03743 2.196 211.045319 4.65 212.052979 0.782 214.042023 3.07 214.065308 1.306 215.049789 0.89 215.060699 0.914 216.068405 1.128 218.074905 55.137001 220.021606 1.426 221.019028 1.158 222.037857 0.977 223.03273 9.229 225.021912 0.825 229.052963 1.197 229.076645 1.215 230.038452 1.483 233.019012 1.308 236.053345 0.899 237.048431 7.857 237.061066 2.471 238.056198 100.0 239.037415 3.427 239.064026 8.418 240.045181 6.893 242.084305 1.435 246.014252 7.606 246.037537 2.377 246.069748 38.632 247.021835 1.169 247.032852 3.451 247.045563 1.206 248.029861 2.691 248.040314 1.448 248.053574 1.14 252.071777 1.752 253.053314 0.904 256.993805 1.068 257.006378 0.864 258.001587 18.629 264.02417 2.691 272.017303 3.85 272.029755 2.253 273.025116 22.476 274.045013 4.864 287.040894 0.903 289.056305 13.492 291.035553 7.159 299.040741 3.057 300.024689 1.969 300.035492 4.676 300.060913 2.152 311.04068 3.016 312.048645 1.955 313.056396 1.374 314.051483 6.965 315.059784 2.998 327.035004 3.585 327.072144 3.52 340.066742 4.991 341.062134 71.505997 342.046204 3.963 342.06955 6.26 355.077087 3.981 383.014832 1.743 383.072998 70.938004 492.125427 14.109 END IONS BEGIN IONS TITLE=CCMSLIB00010134653 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134653 SCANS=4929 138.994537 7.622 149.703232 3.703 149.716858 11.267 150.037003 5.431 173.513748 3.603 173.522537 7.344 173.524689 8.145 173.529724 5.507 173.531586 4.022 177.048264 7.558 181.043198 3.885 204.059219 10.023 218.07486 54.297001 238.056107 46.82 246.014557 4.308 246.069473 11.143 258.001801 5.814 264.023346 3.451 272.029633 4.512 273.025024 30.347 274.04483 9.742 289.05603 17.938999 291.03537 13.916 300.034546 6.966 312.048737 3.528 314.051178 9.814 327.034241 5.488 327.072845 5.331 340.065613 3.241 341.062012 61.007999 342.068817 5.917 355.076172 6.824 383.014832 3.491 383.073151 100.0 492.125427 28.26 END IONS BEGIN IONS TITLE=CCMSLIB00010134654 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134654 SCANS=4930 138.994537 12.493 150.037003 8.903 173.513748 5.906 173.530273 8.29 177.048264 12.388 181.043198 6.368 204.059219 16.429001 218.074905 89.0 238.056107 76.744003 246.014557 7.061 246.069946 11.055 258.001801 9.53 264.023346 5.657 272.029633 7.397 273.025024 49.743 274.04483 15.969 289.05603 29.403999 291.03537 22.809999 300.034546 11.418 312.048737 5.783 314.051361 16.086 327.034241 8.995 327.072845 8.738 341.062042 100.0 342.068146 8.755 355.077515 11.186 END IONS BEGIN IONS TITLE=CCMSLIB00010134655 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134655 SCANS=4931 173.524689 8.145 173.531586 4.022 218.074249 4.149 246.069183 11.143 314.05069 3.482 340.065613 3.241 341.06192 29.233 342.069427 5.917 355.07431 4.954 383.014832 3.491 383.073181 100.0 492.124786 4.836 END IONS BEGIN IONS TITLE=CCMSLIB00010134656 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134656 SCANS=4932 149.703232 7.004 149.716858 21.308001 173.522537 13.889 173.529205 10.415 383.073059 100.0 492.125519 53.445 END IONS BEGIN IONS TITLE=CCMSLIB00010134657 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134657 SCANS=4933 138.994537 12.493 150.037003 8.903 173.513748 5.906 173.531189 6.846 177.048264 12.388 181.043198 6.368 204.059219 16.429001 218.074905 89.0 238.056107 76.744003 246.014557 7.061 246.069946 11.055 258.001801 9.53 264.023346 5.657 272.029633 7.397 273.025024 49.743 274.04483 15.969 289.05603 29.403999 291.03537 22.809999 300.034546 11.418 312.048737 5.783 314.051361 16.086 327.034241 8.995 327.072845 8.738 341.062042 100.0 342.068146 8.755 355.077515 11.186 END IONS BEGIN IONS TITLE=CCMSLIB00010134658 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134658 SCANS=4934 173.531586 4.022 218.074249 4.149 246.069183 11.143 314.05069 3.482 340.065613 3.241 341.06192 29.233 342.069427 5.917 355.07431 4.954 383.014832 3.491 383.07309 100.0 492.124786 4.836 END IONS BEGIN IONS TITLE=CCMSLIB00010134659 PEPMASS=492.126 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=MCE-DRUG NAME=birabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 INCHIAUX=GNMUEVRJHCWKTO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134659 SCANS=4935 149.703232 32.868 149.716858 100.0 173.529205 48.876999 END IONS BEGIN IONS TITLE=CCMSLIB00010134660 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134660 SCANS=4936 41.038647 0.216 42.033875 0.094 43.029125 1.412 43.054283 0.079 44.010979 0.206 44.012768 0.195 46.995079 0.077 50.015129 0.113 51.022942 1.692 52.018188 0.496 52.030773 0.097 53.002205 0.09 53.038586 5.086 54.033836 0.108 54.52129 0.117 54.524212 0.127 55.01783 0.074 56.049477 0.501 61.010708 0.081 62.018482 0.452 62.527359 0.122 62.531483 0.135 63.022919 0.124 65.025963 0.05 66.033783 0.478 67.029022 0.109 68.013031 1.007 68.049431 0.133 69.008301 0.389 76.018112 0.188 77.025871 0.036 78.033775 1.738 79.017776 0.191 79.021225 0.078 79.02903 0.108 79.041588 0.289 80.013031 0.299 80.049408 7.736 80.051498 0.143 80.054031 0.106 81.033432 5.928 81.035591 0.123 90.033798 0.051 92.036842 0.422 93.008308 0.924 93.044678 1.266 93.901405 0.083 94.028679 0.149 96.044327 0.862 97.052162 0.104 98.059692 0.078 102.033852 0.038 103.029037 0.562 105.044678 0.376 106.028687 4.644 106.030922 0.046 106.052422 0.114 107.036522 0.101 108.044327 3.56 108.047768 0.032 112.039291 0.054 115.029083 0.037 119.047768 0.437 120.03183 0.039 120.055573 1.012 121.039574 5.289 121.041756 0.079 122.023613 0.189 123.055138 0.066 124.039261 0.133 130.037018 0.031 130.039932 2.543 131.023956 0.589 131.047729 0.093 133.039581 0.184 134.04747 1.3 135.031616 0.046 138.925888 0.066 147.042664 0.99 148.022308 0.139 148.037506 0.032 148.043472 0.146 148.046631 0.035 148.050461 21.434 148.053238 0.23 148.057419 0.152 148.059586 0.055 148.078278 0.144 149.034561 0.231 149.058411 0.969 149.700455 0.042 149.706207 0.086 149.71463 0.134 149.717651 0.124 149.725754 0.081 149.731125 0.06 151.050171 1.795 156.891876 0.075 158.034927 0.479 159.042816 0.153 164.082092 0.124 171.915833 0.334 173.523865 0.078 173.525726 0.054 174.902817 0.157 175.037872 3.27 175.0401 0.103 175.989075 0.097 175.998795 0.191 176.009476 0.647 176.016724 0.465 176.028519 0.067 176.031219 0.101 176.033798 0.091 176.036377 0.416 176.038513 0.261 176.041992 0.436 176.045502 100.0 176.054474 0.57 176.057159 0.208 176.059677 0.068 176.062073 0.052 176.064621 0.032 176.067474 0.053 176.074265 0.682 176.081558 0.744 176.092072 0.275 176.102203 0.156 176.111954 0.102 186.041229 0.593 189.926239 0.758 190.097748 0.062 191.10675 0.089 193.098785 0.067 207.064072 0.094 207.935577 0.076 208.071854 0.411 218.014542 0.072 218.028427 0.117 218.042679 0.392 218.053009 0.203 218.076401 0.087 218.080032 0.249 218.082413 0.166 218.092621 56.365002 218.102402 0.191 218.104904 0.228 218.108612 0.084 218.111908 0.043 218.132187 0.423 218.142166 0.42 218.156891 0.144 218.170135 0.076 218.184174 0.063 249.933136 0.073 250.057648 0.428 250.069992 0.309 250.118866 66.753998 250.166489 0.392 250.180161 0.457 250.197601 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010134661 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134661 SCANS=4937 41.038731 0.078 43.029156 0.269 43.054283 0.079 44.010021 0.206 44.012508 0.195 46.995079 0.077 53.038639 0.485 54.52129 0.117 54.524651 0.127 61.010708 0.081 62.018486 0.452 62.527359 0.122 62.531483 0.135 68.013 0.077 68.049515 0.074 69.008652 0.059 78.03392 0.126 79.021225 0.078 80.049431 6.083 80.054031 0.106 81.033577 0.299 93.008522 0.063 93.044891 0.076 93.901283 0.065 96.044258 0.081 98.059547 0.078 105.0448 0.117 106.028755 0.464 108.04438 2.549 119.048073 0.152 120.055634 0.725 121.039635 0.721 123.055069 0.066 130.039963 0.592 131.023926 0.128 133.039551 0.12 134.047684 0.765 138.925888 0.066 147.042755 0.871 148.022308 0.139 148.050552 20.958 148.078278 0.144 149.034805 0.23 149.058411 0.969 151.050262 1.795 156.891876 0.075 158.03511 0.479 159.043228 0.087 164.082092 0.124 171.915833 0.334 173.524246 0.074 174.902847 0.157 175.037964 3.27 175.0401 0.103 175.989075 0.097 175.998795 0.191 176.009476 0.647 176.016724 0.465 176.045547 100.0 176.074265 0.682 176.081558 0.744 176.092072 0.275 176.102203 0.156 176.111954 0.102 186.041443 0.593 189.92627 0.758 190.097748 0.062 191.10675 0.089 193.098785 0.067 207.064072 0.094 207.935577 0.076 208.071854 0.411 218.014542 0.072 218.028427 0.117 218.042679 0.392 218.053009 0.203 218.092728 56.365002 218.132187 0.423 218.142166 0.42 218.156891 0.144 218.170135 0.076 218.184174 0.063 249.933136 0.073 250.057648 0.428 250.069992 0.309 250.118866 66.753998 250.166489 0.392 250.180161 0.457 250.197601 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010134662 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134662 SCANS=4938 176.045319 15.052 218.092606 100.0 250.118942 18.233 END IONS BEGIN IONS TITLE=CCMSLIB00010134663 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134663 SCANS=4939 41.038731 0.078 43.029156 0.269 43.054283 0.079 44.010033 0.206 44.012508 0.195 46.995079 0.077 53.038639 0.485 61.010807 0.063 62.018467 0.452 68.013 0.077 68.049515 0.074 69.008652 0.059 78.03392 0.126 79.021362 0.06 80.049431 6.083 80.054031 0.106 81.033577 0.299 93.008522 0.063 93.044891 0.076 93.901283 0.065 96.044258 0.081 98.059547 0.078 105.0448 0.117 106.028755 0.464 108.04438 2.549 119.048073 0.152 120.055641 0.725 121.039635 0.721 123.055069 0.066 130.039963 0.592 131.023926 0.128 133.039551 0.12 134.047623 0.765 138.925888 0.066 147.042755 0.871 148.022308 0.139 148.050552 20.958 148.078278 0.144 149.034805 0.23 149.058411 0.969 151.050262 1.795 156.891876 0.075 158.03511 0.479 159.043228 0.087 164.082214 0.121 173.524673 0.074 174.902863 0.157 175.037918 3.27 175.998764 0.191 176.009445 0.647 176.016647 0.432 176.045532 100.0 176.074219 0.682 176.081497 0.744 176.091995 0.275 176.102356 0.156 176.112137 0.073 186.041412 0.593 189.926575 0.08 218.092758 8.527 END IONS BEGIN IONS TITLE=CCMSLIB00010134664 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134664 SCANS=4940 54.521229 0.175 54.524612 0.19 62.527359 0.183 62.531483 0.202 79.021194 0.108 171.915787 0.5 173.52359 0.105 175.0401 0.154 176.045715 2.687 189.926178 1.135 191.10675 0.133 207.935577 0.115 208.07196 0.616 218.028427 0.176 218.042648 0.539 218.052826 0.251 218.092728 82.633003 218.132034 0.633 218.142105 0.629 218.157043 0.216 218.170135 0.114 249.933136 0.109 250.057648 0.64 250.069992 0.462 250.118866 100.0 250.166489 0.587 250.180161 0.684 250.197601 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010134665 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134665 SCANS=4941 44.01001 0.211 44.012512 0.191 54.521355 0.13 54.524704 0.113 61.010628 0.093 62.018517 0.348 79.021149 0.089 80.049454 0.741 108.044418 0.304 120.055527 0.071 134.048203 0.094 147.042664 0.078 148.050613 4.138 149.058411 0.275 151.050308 0.371 164.081985 0.142 171.91597 0.154 173.524475 0.069 174.902832 0.171 175.03804 1.834 175.989075 0.111 175.99884 0.215 176.009506 0.658 176.0168 0.533 176.045563 100.0 176.074341 0.61 176.081619 0.763 176.092148 0.271 176.101974 0.111 176.111832 0.117 186.041656 0.094 189.926392 0.392 190.097748 0.071 193.098785 0.077 207.064072 0.107 208.07164 0.258 218.014542 0.082 218.042709 0.45 218.053162 0.232 218.092728 64.668999 218.132355 0.418 218.142227 0.482 218.156738 0.161 218.184174 0.073 250.118912 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010134666 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134666 SCANS=4942 41.038731 0.078 43.029156 0.269 43.054283 0.079 44.010033 0.206 44.012508 0.195 46.995079 0.077 53.038639 0.485 61.010807 0.063 62.018467 0.452 68.013 0.077 68.049515 0.074 69.008652 0.059 78.03392 0.126 79.021362 0.06 80.049431 6.083 80.054031 0.106 81.033577 0.299 93.008522 0.063 93.044891 0.076 93.901283 0.065 96.044258 0.081 98.059547 0.078 105.0448 0.117 106.028755 0.464 108.04438 2.549 119.048073 0.152 120.055641 0.725 121.039635 0.721 123.055069 0.066 130.039963 0.592 131.023926 0.128 133.039551 0.12 134.047623 0.765 138.925888 0.066 147.042755 0.871 148.022308 0.139 148.050552 20.958 148.078278 0.144 149.034805 0.23 149.058411 0.969 151.050262 1.795 156.891876 0.075 158.03511 0.479 159.043228 0.087 164.082214 0.121 174.902863 0.157 175.037918 3.27 175.998764 0.191 176.009445 0.647 176.016647 0.432 176.045532 100.0 176.074219 0.682 176.081497 0.744 176.091995 0.275 176.102356 0.156 176.112137 0.073 186.041412 0.593 189.926575 0.08 218.092758 8.527 END IONS BEGIN IONS TITLE=CCMSLIB00010134667 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=MCE-DRUG NAME=Oxibendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010134667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134667 SCANS=4943 54.521229 0.175 54.524612 0.19 62.527359 0.183 62.531483 0.202 79.021194 0.108 171.915787 0.5 173.52359 0.105 175.0401 0.154 176.045715 2.687 189.926178 1.135 191.10675 0.133 207.935577 0.115 208.07196 0.616 218.028427 0.176 218.042648 0.539 218.052826 0.251 218.092728 82.633003 218.132034 0.633 218.142105 0.629 218.157043 0.216 218.170135 0.114 249.933136 0.109 250.057648 0.64 250.069992 0.462 250.118866 100.0 250.166489 0.587 250.180161 0.684 250.197601 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010134668 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=MCE-DRUG NAME=DEXKETOPROFEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1 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)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134668 SCANS=4944 43.017887 1.325 50.015114 2.348 51.022926 84.021004 51.025127 0.331 53.03854 4.481 54.946846 0.431 55.017834 0.529 61.010509 0.933 63.022816 0.324 65.038475 0.332 70.941719 0.327 77.038483 64.182999 77.041122 0.661 79.021004 1.099 79.054123 0.861 81.033424 0.399 91.054062 2.83 93.069687 2.162 95.049019 63.819 95.052292 0.875 95.060303 0.858 98.897346 1.59 102.046265 0.683 103.054077 17.059999 105.033371 100.0 105.036766 1.32 105.040672 0.78 105.044617 11.23 105.069801 0.634 115.054047 3.171 121.064636 4.41 131.049057 10.395 131.060272 0.823 132.960678 1.845 139.054031 2.349 148.955643 1.564 149.059555 0.36 149.711029 0.82 149.71373 0.389 149.715805 1.323 153.958969 0.811 161.887817 1.262 163.054108 2.055 164.061951 6.092 165.069855 45.709999 166.077698 5.846 173.522308 0.593 173.524918 0.699 176.911163 1.706 176.951218 1.526 177.054642 23.819 177.065918 1.677 178.077789 0.831 179.085464 0.463 181.101242 1.993 189.069794 0.601 190.077774 0.551 190.924423 0.66 191.085495 1.753 193.064774 3.33 194.072571 50.044998 194.961212 1.537 209.091797 0.661 209.096252 75.319 209.120224 0.667 255.102066 10.03 END IONS BEGIN IONS TITLE=CCMSLIB00010134669 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=MCE-DRUG NAME=DEXKETOPROFEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1 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)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134669 SCANS=4945 43.017918 0.953 51.022793 1.437 53.038414 2.893 61.010468 1.239 77.03833 8.667 79.02095 1.459 91.053925 1.75 93.069557 2.269 95.048859 49.356998 103.053986 12.356 105.033264 79.32 105.040672 1.036 105.044632 9.316 121.064575 3.179 131.048981 3.433 132.960556 2.394 148.955643 2.077 149.711029 1.088 153.958969 1.077 165.070007 1.742 166.077896 1.283 176.910919 1.337 176.951218 2.026 177.054688 13.169 190.924423 0.876 194.072723 6.642 194.961212 2.041 209.096313 100.0 209.120224 0.885 255.102066 13.317 END IONS BEGIN IONS TITLE=CCMSLIB00010134670 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=MCE-DRUG NAME=DEXKETOPROFEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1 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)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134670 SCANS=4946 43.017918 1.374 51.022793 2.073 53.038414 4.174 61.010468 1.787 77.03833 12.502 79.02095 2.105 91.053925 2.524 93.069557 3.274 95.048859 71.195999 103.053986 17.823 105.033249 100.0 105.044495 13.438 121.064507 4.586 131.048935 4.952 132.960526 1.691 165.070007 2.512 166.077896 1.851 177.054459 2.751 194.072754 9.581 END IONS BEGIN IONS TITLE=CCMSLIB00010134671 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=MCE-DRUG NAME=DEXKETOPROFEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1 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)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134671 SCANS=4947 95.048866 4.331 105.033249 100.0 105.040672 1.306 105.041962 1.289 105.045883 1.278 121.064789 1.207 131.049026 3.59 132.960571 3.018 148.955536 2.618 153.958969 1.357 176.910919 1.686 176.951111 1.624 177.054626 16.601999 194.072693 7.474 209.096161 91.559998 209.120224 1.116 255.100952 1.113 END IONS BEGIN IONS TITLE=CCMSLIB00010134672 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=MCE-DRUG NAME=DEXKETOPROFEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1 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)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134672 SCANS=4948 105.033333 40.359001 148.955841 1.144 149.711029 1.088 176.951294 2.026 177.054825 8.033 190.924423 0.876 194.961212 2.041 209.09642 100.0 255.102142 13.317 END IONS BEGIN IONS TITLE=CCMSLIB00010134673 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134673 SCANS=4949 41.026039 0.044 41.038639 2.222 42.033886 7.967 42.036083 0.022 43.27702 0.027 50.015068 0.032 50.275742 0.249 51.022957 0.13 53.038597 0.098 53.275696 0.017 54.033852 3.684 54.035862 0.024 54.046421 0.017 56.04953 0.324 61.010647 0.07 62.015049 0.025 63.022915 0.272 64.030701 0.102 65.038536 0.421 66.033768 0.022 66.046379 0.024 68.049431 0.653 74.01503 0.033 75.022888 0.074 76.030663 0.043 77.038528 0.644 78.033783 0.036 78.046349 0.064 79.021095 0.068 79.054192 1.121 80.049438 0.162 81.057266 0.134 87.022842 0.026 88.030708 0.03 89.038506 1.908 89.040932 0.025 90.046364 1.547 91.054192 6.082 91.056915 0.092 93.057304 0.032 95.049095 0.767 95.05661 0.162 95.060303 25.322001 95.063148 0.251 95.066498 0.273 95.071266 0.192 95.074448 0.192 95.078552 0.078 96.044418 0.038 96.068237 0.017 101.038536 0.034 102.046371 0.188 103.041573 0.016 103.054192 0.977 104.049454 0.203 104.06205 0.033 105.044678 0.108 105.069862 2.144 105.072914 0.021 106.065086 0.069 113.038467 0.066 114.033844 0.014 114.046356 0.087 115.041702 0.027 115.048744 0.037 115.052109 0.048 115.054207 9.691 115.05764 0.094 115.061028 0.022 116.049461 0.263 116.057487 0.023 116.059814 0.021 116.062042 3.272 116.064133 0.02 116.066841 0.031 117.050964 0.017 117.055061 0.019 117.057289 4.571 117.059395 0.041 117.061798 0.043 117.064926 0.02 117.067398 0.019 117.069832 3.616 117.071991 0.047 117.074722 0.034 118.065071 0.564 119.049149 0.052 119.085487 0.027 126.04631 0.115 127.054199 0.111 128.049454 0.449 128.062027 0.36 129.044632 0.08 129.057297 0.297 129.06987 0.676 130.059448 0.059 130.06218 0.018 130.065109 10.044 130.067505 0.164 130.070084 0.07 130.072433 0.04 130.077713 0.046 131.060333 0.018 131.066238 0.033 131.072952 13.27 131.075302 0.174 131.078842 0.144 131.082184 0.027 131.08551 0.347 132.056976 0.022 132.080811 0.717 133.064972 0.022 134.059998 0.048 139.054169 0.124 140.049469 0.223 140.061966 0.016 141.057281 0.28 141.069916 0.368 142.052765 0.025 142.058884 0.025 142.062225 0.046 142.06517 3.632 142.071701 0.029 143.055145 0.018 143.060715 0.041 143.06636 0.17 143.069931 0.125 143.072968 26.924 143.076355 0.207 143.079224 0.238 143.081924 0.071 143.085403 0.032 143.088882 0.021 144.075546 0.048 144.080811 9.964 144.083313 0.031 144.087555 0.082 145.064804 0.376 145.076065 0.025 145.088669 0.701 146.060074 0.224 146.083847 0.046 146.089249 0.208 146.09642 24.917999 146.099091 0.174 146.102325 0.205 146.10524 0.101 146.1073 0.029 146.111084 0.026 149.703125 0.023 149.711075 0.036 149.713821 0.046 149.715851 0.076 149.7258 0.033 149.733566 0.024 153.05722 0.087 154.065079 0.423 155.060379 0.189 155.072937 0.081 156.068222 0.108 156.077072 0.018 156.080811 2.348 156.08844 0.019 156.975006 0.081 157.052353 0.214 157.076126 0.477 157.088608 1.591 157.091843 0.023 158.060394 0.078 158.065247 0.121 158.073395 0.019 158.075775 0.029 158.084442 2.026 158.088821 0.224 158.091827 0.276 158.096405 56.169998 158.103516 0.377 158.106323 0.208 158.108521 0.081 158.110794 0.059 158.114899 0.036 158.117081 0.023 158.120651 0.126 158.127121 0.141 158.135712 0.044 158.139023 0.017 159.099869 0.021 160.07576 0.047 166.065155 0.159 167.060364 0.046 167.073029 0.214 168.068253 1.22 168.080811 1.163 169.052292 0.176 169.076035 0.251 170.060211 0.019 170.083832 0.336 170.09639 0.095 171.067978 0.028 171.091919 0.255 171.104202 0.033 172.075912 5.12 172.082672 0.028 172.084793 0.038 172.099701 1.683 173.096283 0.031 173.098648 0.091 173.107498 12.782 173.116379 0.085 173.11882 0.032 173.524139 0.043 173.526306 0.023 174.091675 0.09 174.985458 0.141 179.060425 0.026 181.076004 0.058 182.06012 0.051 182.084015 0.022 183.086823 0.021 183.091782 1.721 183.095581 0.02 184.075851 0.802 184.099396 0.161 185.107407 0.615 186.079391 0.058 186.091415 0.102 197.070847 0.023 198.078766 0.238 199.087372 0.035 200.094666 0.041 201.045288 0.125 201.047592 0.021 201.058243 0.381 201.067154 0.358 201.0755 0.056 201.078674 0.028 201.081757 0.065 201.085098 0.107 201.088028 0.244 201.09137 0.745 201.09346 0.547 201.10231 100.0 201.11113 0.453 201.113449 0.657 201.116455 0.224 201.119766 0.122 201.122818 0.059 201.125885 0.059 201.136856 0.373 201.146408 0.449 201.15419 0.024 201.159119 0.186 201.171127 0.103 201.183533 0.049 202.106171 0.037 213.090103 0.069 213.092636 0.039 213.102356 8.203 213.114136 0.034 216.864304 0.045 216.978149 0.096 234.988678 0.26 295.155731 2.87 END IONS BEGIN IONS TITLE=CCMSLIB00010134674 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134674 SCANS=4950 41.038704 0.212 42.033966 0.994 50.273865 0.235 50.276833 0.239 54.03389 2.723 56.049702 0.06 61.010647 0.115 68.049477 0.299 79.021095 0.112 91.054375 0.123 95.060303 39.832001 95.066628 0.449 95.071175 0.316 95.074448 0.315 95.078552 0.128 105.069908 0.063 115.054359 0.167 117.057243 0.172 117.069962 0.347 118.065102 0.231 130.065277 0.253 131.073166 0.609 131.085358 0.071 132.080811 0.231 141.069778 0.067 142.065536 0.089 143.07312 2.883 144.080917 2.024 145.088791 0.248 146.096512 9.141 156.080933 0.461 156.975037 0.134 157.088669 0.677 158.065247 0.198 158.084961 0.083 158.096573 29.870001 158.121002 0.207 158.127121 0.231 158.135712 0.072 168.08107 0.495 170.083939 0.109 172.075989 2.61 172.099762 0.881 173.10759 9.515 173.525055 0.065 174.985458 0.232 183.092056 1.304 184.076019 0.753 184.098984 0.088 185.107666 0.368 186.079208 0.086 186.091873 0.064 198.078964 0.083 201.045288 0.205 201.058334 0.626 201.067154 0.588 201.10228 100.0 201.136856 0.613 201.146469 0.738 201.159119 0.306 201.171127 0.17 201.183533 0.08 213.1026 4.514 216.864304 0.074 216.978226 0.157 234.988831 0.428 295.155731 4.715 END IONS BEGIN IONS TITLE=CCMSLIB00010134675 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134675 SCANS=4951 41.038704 0.532 42.033966 2.497 54.033897 6.836 56.049702 0.15 61.010647 0.288 68.049477 0.749 79.021095 0.281 91.054375 0.309 95.060387 100.0 95.074654 0.79 95.07869 0.322 105.069908 0.158 115.054359 0.418 117.057243 0.431 117.069962 0.872 118.065102 0.581 130.065277 0.634 131.073166 1.529 131.085358 0.178 132.080811 0.579 141.069778 0.167 142.065536 0.224 143.07312 7.238 144.080917 5.082 145.088791 0.622 146.096512 22.948999 156.080933 1.158 156.974915 0.336 157.088669 1.7 158.065247 0.498 158.084961 0.209 158.096588 74.988998 158.121002 0.52 158.127121 0.58 158.135712 0.18 168.08107 1.243 170.083939 0.273 172.075989 6.553 172.099762 2.212 173.10759 23.888 173.524292 0.142 174.985458 0.582 183.092056 3.274 184.076019 1.892 184.098984 0.22 185.107666 0.924 186.091873 0.16 198.078964 0.209 201.058853 0.323 201.067154 0.226 201.102478 47.862999 201.13736 0.256 201.146637 0.373 213.102631 1.501 END IONS BEGIN IONS TITLE=CCMSLIB00010134676 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134676 SCANS=4952 50.273792 0.172 50.276764 0.245 54.033714 0.136 95.060165 23.915001 95.06675 0.461 95.071175 0.324 95.074173 0.224 95.078346 0.089 146.096466 0.203 156.975266 0.066 158.096481 1.416 172.075928 0.072 173.107422 0.56 173.525726 0.066 183.092026 0.119 185.107666 0.112 186.078949 0.063 201.045288 0.21 201.058441 0.643 201.067276 0.604 201.102325 100.0 201.137451 0.485 201.146561 0.735 201.159103 0.265 201.171249 0.135 201.183609 0.082 213.102676 4.637 216.864304 0.076 216.978226 0.161 234.988892 0.324 295.156708 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010134677 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134677 SCANS=4953 50.273914 0.235 50.276913 0.209 95.060326 8.836 95.066231 0.136 95.074394 0.078 158.096497 0.125 186.079391 0.086 201.058121 0.61 201.067001 0.47 201.102188 100.0 201.136322 0.613 201.146362 0.738 201.159134 0.306 201.171021 0.17 201.183472 0.08 213.102509 3.748 216.978195 0.071 234.988785 0.428 295.15567 4.715 END IONS BEGIN IONS TITLE=CCMSLIB00010134678 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134678 SCANS=4954 41.038704 0.532 42.033966 2.497 54.033901 6.836 56.049702 0.15 61.010628 0.288 68.049477 0.749 79.02108 0.281 91.054375 0.309 95.060387 100.0 95.074654 0.79 95.07869 0.322 105.069908 0.158 115.054359 0.418 117.057243 0.431 117.069962 0.872 118.065102 0.581 130.065277 0.634 131.073135 1.529 131.085358 0.178 132.080811 0.579 141.069778 0.167 142.065536 0.224 143.07312 7.238 144.080917 5.082 145.088791 0.622 146.096512 22.948999 156.080933 1.158 156.974915 0.336 157.088699 1.7 158.065247 0.498 158.096573 74.988998 158.121002 0.52 158.127121 0.58 158.135712 0.18 168.0811 1.243 170.083939 0.273 172.075989 6.553 172.099731 2.212 173.10759 23.888 174.985397 0.582 183.092026 3.274 184.076019 1.892 184.098984 0.22 185.107666 0.924 186.091873 0.16 198.078964 0.209 201.058853 0.323 201.067154 0.226 201.102463 47.862999 201.13736 0.256 201.146637 0.373 213.102585 1.501 END IONS BEGIN IONS TITLE=CCMSLIB00010134679 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134679 SCANS=4955 50.273792 0.172 50.276764 0.245 54.033714 0.136 95.060173 23.915001 95.06675 0.461 95.071175 0.324 95.074173 0.224 95.078346 0.089 146.096466 0.203 156.975266 0.066 158.096512 1.416 172.075928 0.072 173.107422 0.56 173.525726 0.066 183.092026 0.119 185.107666 0.112 186.078949 0.063 201.045288 0.21 201.058395 0.643 201.067276 0.604 201.102325 100.0 201.137451 0.485 201.146561 0.735 201.159103 0.265 201.171249 0.135 201.183609 0.082 213.102676 4.637 216.864304 0.076 216.977982 0.161 234.988922 0.324 295.156708 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010134680 PEPMASS=295.155 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=MCE-DRUG NAME=alosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134680 SCANS=4956 50.273914 0.235 50.276913 0.209 95.060341 8.836 95.066231 0.136 95.074394 0.078 158.096497 0.125 186.079391 0.086 201.058121 0.61 201.067001 0.47 201.102173 100.0 201.136322 0.613 201.146362 0.738 201.159134 0.306 201.171021 0.17 201.183472 0.08 213.102493 3.748 234.988754 0.428 295.155609 4.715 END IONS BEGIN IONS TITLE=CCMSLIB00010134681 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134681 SCANS=4957 41.038616 0.94 42.033867 0.109 43.017872 0.405 43.041714 0.057 44.0495 0.301 50.015121 0.611 51.022926 23.414 51.025589 0.059 52.030807 0.071 53.002186 0.123 53.038582 5.762 54.046459 0.049 55.017838 6.805 57.069847 0.098 62.01506 0.05 62.01823 0.319 63.022881 1.403 64.014084 0.27 65.038536 1.368 66.046333 0.101 67.017784 0.1 67.041557 0.129 67.054146 0.237 68.025665 0.062 68.049385 0.103 68.997009 1.732 69.033432 0.057 70.028732 0.064 72.937073 0.063 75.022957 0.049 77.035057 0.048 77.038498 27.200001 77.040855 0.262 77.043304 0.056 78.046341 0.656 79.017784 0.279 79.054153 8.831 79.056244 0.112 81.033424 0.88 81.069778 0.064 82.041222 0.307 82.065025 0.198 84.080673 0.364 89.038498 0.238 91.054169 4.742 92.062004 0.222 93.03347 0.056 94.041252 0.603 95.049057 26.697001 95.052078 0.317 97.064651 0.087 103.054192 0.078 105.044655 4.236 105.069778 0.083 106.065041 0.124 107.035194 0.047 107.039413 0.096 107.041702 0.128 107.044746 0.452 107.049034 100.0 107.052483 0.987 107.055618 1.047 107.059235 0.082 107.062149 0.762 107.065865 0.628 107.07048 0.188 107.072891 0.047 107.075432 0.119 107.085213 0.055 109.064629 0.367 110.036133 1.295 110.059906 0.384 115.054161 1.063 117.069901 0.127 118.065056 0.099 119.049095 1.905 120.056915 1.771 121.064636 0.054 123.043907 0.162 125.059555 5.408 133.064789 0.052 134.059875 0.196 135.043915 0.691 135.056046 0.222 135.07431 0.08 135.080399 42.432999 135.083496 0.049 135.086395 0.141 135.089615 0.615 135.099075 0.305 135.104797 0.285 135.111725 0.146 137.059631 0.298 147.080383 0.086 149.714645 0.27 149.717194 0.147 150.091309 0.156 152.056366 0.112 152.070496 12.112 162.091629 0.149 164.107101 0.848 166.007828 0.099 170.08139 0.799 173.516113 0.098 173.52182 0.085 173.525925 0.118 223.944473 0.224 225.940903 0.204 286.144409 5.444 304.154938 7.901 END IONS BEGIN IONS TITLE=CCMSLIB00010134682 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134682 SCANS=4958 41.038528 0.237 53.038548 0.179 62.01823 0.515 64.014084 0.436 68.997002 0.179 77.038605 0.196 79.05397 1.943 91.053955 0.27 95.048927 1.978 105.044907 0.219 107.048935 100.0 107.056389 1.689 107.062164 1.229 107.065865 1.014 107.07048 0.303 107.075432 0.192 109.064438 0.213 110.059875 0.244 115.053925 0.282 125.059502 2.673 135.043793 0.265 135.056381 0.359 135.080414 68.497002 135.089615 0.993 135.099075 0.492 135.104797 0.459 135.111725 0.235 152.056366 0.18 152.070618 8.252 162.091721 0.24 164.107224 1.368 166.007828 0.159 170.08139 1.289 173.516113 0.158 173.526505 0.169 223.944473 0.361 225.940903 0.329 286.144653 8.788 304.154938 12.753 END IONS BEGIN IONS TITLE=CCMSLIB00010134683 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134683 SCANS=4959 41.038528 0.237 53.038548 0.179 62.018169 0.318 64.014084 0.22 68.997002 0.179 77.038605 0.196 79.05397 1.943 91.053955 0.27 95.048927 1.978 105.044907 0.219 107.04892 100.0 107.056419 1.689 107.062172 1.229 107.06591 1.014 107.07048 0.303 107.075432 0.192 109.064438 0.213 110.059875 0.244 115.053925 0.282 125.059517 2.673 135.043793 0.265 135.080338 5.462 152.070496 1.815 173.516113 0.158 173.526978 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010134684 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134684 SCANS=4960 62.018219 0.752 64.014084 0.636 107.048943 44.154999 107.056267 0.685 107.062157 0.529 107.065697 0.368 125.05941 0.511 135.080353 100.0 135.089615 1.45 135.099075 0.718 135.104797 0.671 135.111725 0.344 152.070587 12.048 162.091537 0.351 164.107193 1.708 166.007828 0.233 170.081268 0.629 173.526031 0.247 286.145355 3.092 304.155609 1.534 END IONS BEGIN IONS TITLE=CCMSLIB00010134685 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134685 SCANS=4961 62.018322 0.511 107.049187 11.691 135.056381 0.692 135.08049 100.0 152.056366 0.348 152.070679 9.6 162.091995 0.33 164.107239 2.638 170.081421 2.485 223.944473 0.696 225.940903 0.635 286.14447 16.938 304.154877 24.58 END IONS BEGIN IONS TITLE=CCMSLIB00010134686 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134686 SCANS=4962 41.038528 0.237 53.038548 0.179 68.997002 0.179 77.038605 0.196 79.05397 1.943 91.053955 0.27 95.04892 1.978 105.044907 0.219 107.04892 100.0 107.056419 1.689 107.062172 1.229 107.06591 1.014 107.07048 0.303 107.075432 0.192 109.064438 0.213 110.059875 0.244 115.053925 0.282 125.059517 2.673 135.043793 0.265 135.080338 5.462 152.070496 1.815 173.526978 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010134687 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134687 SCANS=4963 107.048943 44.154999 107.056267 0.685 107.062157 0.529 107.065697 0.368 125.05941 0.511 135.080353 100.0 135.089615 1.45 135.099075 0.718 135.104797 0.671 135.111725 0.344 152.070602 12.048 162.091537 0.351 164.107193 1.708 170.081268 0.629 173.526031 0.247 286.145355 3.092 304.155609 1.534 END IONS BEGIN IONS TITLE=CCMSLIB00010134688 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=MCE-DRUG NAME=fenoterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010134688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134688 SCANS=4964 107.049202 11.691 135.056381 0.692 135.080505 100.0 152.056366 0.348 152.070694 9.6 162.091995 0.33 164.107239 2.638 170.081421 2.485 223.944153 0.441 225.941605 0.383 286.14447 16.938 304.154846 24.58 END IONS BEGIN IONS TITLE=CCMSLIB00010134689 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134689 SCANS=4965 51.022961 0.216 53.038601 0.205 54.521107 0.144 63.022934 0.363 64.030708 0.138 65.038544 0.456 70.26149 0.227 77.038559 1.143 87.022896 0.3 88.030724 0.524 89.038544 10.166 90.046379 11.762 91.054176 1.062 92.049431 1.529 95.049095 1.92 98.015099 0.143 101.038429 0.138 105.044724 0.323 111.022896 0.322 113.038551 0.284 114.033821 0.922 115.041626 3.473 115.054153 0.236 116.049438 9.163 117.033424 0.229 117.057243 0.174 119.049095 0.326 120.044334 1.813 122.015038 0.173 122.999657 0.124 127.041626 0.201 128.049423 1.163 129.044724 0.354 132.044296 0.208 133.0522 0.431 134.060013 0.362 136.007309 0.207 137.038559 0.31 138.03389 0.175 138.046387 0.153 139.054138 0.247 140.049454 1.104 144.044418 0.77 146.060089 0.178 149.707687 0.307 149.711548 0.239 149.713928 0.581 149.716705 0.775 149.718842 0.25 149.721573 0.34 149.728149 0.23 150.010483 0.839 150.046417 0.224 160.039398 0.167 161.038559 1.402 162.010513 1.089 162.033783 0.181 162.046402 0.746 162.054916 10.628 162.059143 0.154 163.018326 7.287 163.05423 4.173 164.049484 1.936 164.062103 2.808 165.057373 0.169 165.069962 0.59 166.06514 0.354 167.013321 0.292 167.073059 1.186 169.039963 0.163 169.064972 0.173 173.521942 0.41 173.524826 0.449 173.52858 0.417 174.04657 0.378 175.00589 0.162 175.041748 0.508 177.057434 0.588 178.049835 0.134 178.052917 0.147 178.06517 0.402 186.033981 0.257 187.041763 0.531 188.049576 5.199 189.044846 0.19 189.057404 3.126 190.052567 0.163 190.061249 0.316 190.065201 21.337999 191.06044 0.524 191.073029 2.15 192.068268 1.232 192.081009 0.223 193.052246 0.226 194.060257 0.219 195.008316 0.22 196.075821 0.311 199.03096 1.089 199.041763 0.843 200.049667 0.411 201.057465 1.841 202.05278 0.474 202.065186 0.201 203.072937 0.339 205.016495 0.3 207.068161 0.359 208.063217 0.146 208.075851 0.222 209.071167 0.254 214.052719 0.298 215.060638 2.833 216.063354 0.133 216.068451 9.611 217.076279 17.400999 217.088562 0.139 218.060486 0.752 218.071594 0.428 218.07428 0.193 218.079346 0.208 218.084061 57.654999 218.096512 0.383 219.055374 0.132 219.06813 0.605 224.026382 0.816 226.052856 1.148 227.060684 1.501 228.055801 0.173 228.068466 4.772 229.076309 0.277 235.086761 0.307 236.026443 0.293 238.04184 0.201 239.03714 0.805 244.063293 0.377 245.071106 6.767 246.073456 0.252 246.078918 20.556999 251.037262 0.576 252.044998 3.545 253.05278 1.399 254.036514 0.15 263.03714 1.883 263.081635 0.139 279.032043 0.421 280.04007 2.276 281.019135 0.137 281.0242 0.188 281.029572 0.676 281.033325 0.501 281.04126 0.326 281.047791 100.0 281.062347 0.536 281.065887 0.7 281.071136 0.295 281.084534 0.281 299.058167 3.533 373.095154 6.551 END IONS BEGIN IONS TITLE=CCMSLIB00010134690 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134690 SCANS=4966 162.054504 4.672 173.522781 1.678 173.525452 1.805 173.52858 1.707 217.075806 1.258 218.083786 5.052 245.070297 1.875 246.078674 11.549 253.052673 2.163 263.036743 1.26 281.047821 100.0 281.084534 1.149 299.058289 3.221 373.095154 26.812 END IONS BEGIN IONS TITLE=CCMSLIB00010134691 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134691 SCANS=4967 173.529419 2.194 281.04776 100.0 281.084534 2.019 299.058197 5.661 373.095642 14.937 END IONS BEGIN IONS TITLE=CCMSLIB00010134692 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134692 SCANS=4968 162.054504 5.168 173.522781 1.856 173.528534 1.664 217.075806 1.391 218.083786 5.588 245.070297 2.074 246.078674 12.775 253.052673 2.393 263.036743 1.394 281.047821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134693 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134693 SCANS=4969 173.528 6.366 281.047699 68.928001 299.058472 6.565 373.095001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134695 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134695 SCANS=4971 162.054138 4.68 173.522781 3.875 218.083527 6.451 246.078491 14.317 281.047729 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134696 PEPMASS=373.095 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=MCE-DRUG NAME=glafenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134696 SCANS=4972 173.528458 6.277 281.047791 68.928001 299.058472 6.565 373.095001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134697 PEPMASS=443.208 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=MCE-DRUG NAME=163521-19-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1 INCHI=InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32) INCHIAUX=RSXUEYFLDNUILS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134697 SCANS=4973 42.033875 0.155 43.041695 0.207 44.049538 0.997 49.243717 0.287 49.246399 0.367 49.276306 0.15 50.015133 0.242 51.022945 4.774 53.038589 0.451 55.05426 1.096 56.049496 0.794 57.057289 0.524 58.065186 0.481 63.02293 0.145 65.038513 0.327 67.054153 0.184 68.049431 0.616 68.997025 0.304 70.065094 2.153 72.080803 0.352 74.015091 0.243 75.022873 8.197 76.01815 0.501 77.038513 8.807 78.03376 0.333 78.046303 0.298 79.054131 0.436 83.060303 0.22 84.080795 0.941 89.038475 1.015 90.046326 0.56 91.054161 4.223 92.0494 0.422 95.04908 8.184 96.044312 0.237 98.096458 1.142 99.022888 0.408 100.018181 0.693 101.038528 4.914 102.03376 2.422 102.046349 0.242 103.054131 1.354 104.049431 0.157 105.033401 0.515 105.04467 1.356 105.069778 0.777 107.049103 0.148 114.03376 0.224 115.054176 1.418 116.049408 1.249 117.057259 1.504 118.041229 0.556 118.065094 0.479 119.049095 8.224 120.044334 2.28 120.080711 0.603 126.03376 0.501 126.046272 0.14 127.041595 1.104 127.054207 0.198 128.049408 19.563999 128.055023 0.154 129.044662 8.317 129.047638 0.142 130.039948 2.814 130.065079 6.589 131.049164 0.371 131.060394 1.265 131.072891 0.633 132.056793 0.174 132.080765 1.622 133.052155 0.232 134.036087 0.417 134.060013 0.301 139.054337 0.202 140.049393 0.27 141.057159 0.159 142.052505 0.263 142.065125 0.796 143.060425 0.624 144.044296 0.307 144.080841 0.303 145.028183 0.275 145.064728 0.249 146.059982 2.824 148.075745 0.87 149.710938 0.394 149.715591 0.702 149.71785 0.272 150.046265 0.15 152.062073 0.231 153.044678 3.242 153.069855 0.163 154.039841 0.634 154.052505 0.221 154.065063 0.82 155.050583 0.272 155.053085 0.748 155.060303 100.0 155.067535 0.603 155.072235 0.223 156.055573 0.187 156.06813 0.734 156.080841 0.195 157.052063 0.147 158.060059 1.87 159.067856 2.11 160.075714 1.314 162.031143 0.416 163.054108 0.168 164.0495 0.275 167.060471 0.139 168.068222 1.491 168.081146 0.479 169.076157 3.668 170.060135 0.229 170.096588 0.447 171.055267 0.503 173.517273 0.325 173.52153 0.473 173.524353 0.528 173.526596 0.268 173.530487 0.396 176.034332 0.549 176.070618 0.164 177.042099 0.859 179.033951 0.213 180.067993 0.357 180.081024 0.556 181.076004 0.495 182.084045 0.917 185.070969 0.215 186.055161 0.744 188.034317 1.422 189.029541 0.791 189.042068 1.077 190.050232 0.747 195.091843 2.753 197.093689 0.144 197.096512 0.601 197.098663 0.26 197.107376 77.921997 197.11586 0.477 197.11795 0.431 197.121063 0.191 200.094452 0.436 202.049988 0.235 204.065659 14.454 209.107727 0.353 215.045303 0.773 216.065598 0.731 218.082367 0.345 229.060913 1.476 230.081345 0.529 240.149612 3.102 243.076584 0.737 244.08432 10.651 245.092117 0.524 246.100204 0.344 247.100067 0.178 247.107773 12.167 397.202423 0.721 443.207672 16.267 END IONS BEGIN IONS TITLE=CCMSLIB00010134698 PEPMASS=443.208 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=MCE-DRUG NAME=163521-19-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1 INCHI=InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32) INCHIAUX=RSXUEYFLDNUILS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134698 SCANS=4974 44.049583 1.299 49.243717 0.466 49.246399 0.595 55.054272 0.768 56.049522 1.135 58.065186 0.78 70.065102 3.491 72.080803 0.571 84.080795 1.525 91.054184 0.539 98.096458 1.853 115.054428 0.804 117.057472 0.915 118.065132 0.611 130.065231 6.766 131.049347 0.601 131.060562 1.0 132.080841 2.63 134.060059 0.488 142.065399 0.639 143.060532 1.012 148.075821 1.411 149.710938 0.64 155.06041 100.0 158.060242 3.032 159.068008 2.573 160.075806 2.131 168.081146 0.776 169.07634 3.996 170.096771 0.589 173.517273 0.527 173.520859 0.767 173.530487 0.642 176.034454 0.89 180.067993 0.579 182.084274 0.914 186.055389 1.207 188.034424 2.306 190.050461 1.212 195.091858 4.465 197.107452 65.602997 200.094452 0.707 204.065796 23.440001 209.107727 0.572 216.065552 1.185 218.082367 0.559 230.081512 0.858 240.149612 5.031 244.084396 6.977 245.092041 0.691 246.100204 0.558 247.10791 8.983 397.202423 1.169 443.207672 26.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010134699 PEPMASS=443.208 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=MCE-DRUG NAME=163521-19-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1 INCHI=InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32) INCHIAUX=RSXUEYFLDNUILS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134699 SCANS=4975 44.049595 1.299 55.054272 0.768 56.049522 1.135 58.065189 0.78 70.065125 2.955 72.080803 0.571 84.080811 1.399 91.054184 0.539 98.096519 1.853 115.054428 0.804 117.057472 0.915 118.065132 0.611 130.065262 6.766 131.049347 0.601 131.060593 1.0 132.080856 2.63 134.060059 0.488 142.065399 0.639 143.060577 1.012 148.075821 1.411 155.060471 100.0 158.060272 3.032 159.0681 2.573 160.075897 2.131 168.081146 0.776 169.07637 3.996 170.096771 0.589 173.517273 0.527 176.034454 0.89 180.067993 0.579 182.084396 0.914 186.055618 1.207 188.034424 2.306 190.0504 1.212 195.091949 4.465 197.107635 27.709 200.094055 0.522 204.065887 23.440001 216.065765 1.185 218.082367 0.559 230.081665 0.782 244.084473 5.765 247.108231 1.966 END IONS BEGIN IONS TITLE=CCMSLIB00010134700 PEPMASS=443.208 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=MCE-DRUG NAME=163521-19-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1 INCHI=InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32) INCHIAUX=RSXUEYFLDNUILS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134700 SCANS=4976 49.243717 1.767 49.246399 2.256 149.710938 2.425 173.520859 2.906 197.106735 12.845 247.10759 3.465 443.207703 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134701 PEPMASS=443.208 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=MCE-DRUG NAME=163521-19-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1 INCHI=InChI=1S/C26H26N4O3/c27-16-18-4-6-23-22(13-18)19(17-28-23)3-1-2-8-29-9-11-30(12-10-29)21-5-7-24-20(14-21)15-25(33-24)26(31)32/h4-7,13-15,17,28H,1-3,8-12H2,(H,31,32) INCHIAUX=RSXUEYFLDNUILS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134701 SCANS=4977 44.049568 1.825 58.065178 1.056 70.065079 5.322 84.08078 2.325 98.09639 2.733 130.06514 2.76 131.060501 0.783 132.08078 1.698 143.060455 1.018 155.060303 77.064003 158.060181 2.579 159.067688 1.166 160.075714 3.219 169.076279 2.789 173.530487 0.978 182.084045 0.79 186.055084 1.297 190.050613 0.812 195.091736 5.12 197.107407 100.0 200.094757 1.078 204.065674 26.059 209.107727 0.872 216.065323 1.731 230.081375 1.308 240.149612 7.668 244.084335 10.635 245.092041 1.054 246.100204 0.851 247.10788 13.693 397.202423 1.783 443.207336 2.893 END IONS BEGIN IONS TITLE=CCMSLIB00010134702 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134702 SCANS=4978 57.013504 0.558 62.015102 0.306 63.022915 5.325 64.018188 0.31 65.038551 0.631 74.015099 0.347 75.022903 0.319 81.013466 0.505 83.02919 0.227 85.007256 0.351 86.015076 1.037 87.022888 5.678 88.018127 0.918 88.030685 1.141 89.038536 1.861 90.033791 0.216 90.046356 1.555 95.04908 0.339 98.015053 0.595 99.022896 0.414 105.013489 0.432 107.029121 0.453 109.007301 0.261 110.015068 1.758 111.022911 3.32 112.018143 1.012 113.038544 4.293 114.033936 1.76 114.046379 2.081 115.041664 0.637 115.054245 0.633 116.049454 0.343 117.057274 3.048 119.999405 0.352 121.007263 0.222 122.015053 0.949 123.022903 0.501 124.018166 0.213 128.049438 0.793 129.013412 0.314 129.044678 0.242 131.029129 0.338 131.999466 0.259 132.044403 0.182 132.056961 2.032 133.044785 0.482 134.015121 0.69 135.010483 0.193 135.022919 0.973 136.018143 0.858 136.030685 0.209 137.038574 1.297 138.033783 1.155 138.046448 0.325 139.041718 0.534 139.054276 0.67 140.0495 11.282 141.057297 3.352 142.052567 0.813 146.015137 0.531 146.060043 0.213 147.010452 0.256 149.038605 0.396 149.70311 0.254 149.710083 0.424 149.713089 0.374 149.715088 0.763 149.717911 0.587 149.721527 0.257 149.725739 0.356 150.046432 0.777 151.041748 0.191 152.04985 0.178 155.029205 0.531 156.02446 0.258 157.007294 0.425 157.044861 0.938 157.052246 0.564 158.015137 0.778 158.040131 1.211 158.06012 0.432 159.010345 0.618 159.022903 0.194 159.055466 0.186 160.030655 0.449 161.038589 7.476 162.033813 1.55 162.046432 1.904 163.041702 0.581 163.05426 6.749 164.049515 3.173 164.062103 0.643 165.044815 0.578 165.057465 0.488 165.069931 0.583 166.052643 1.656 166.065247 0.802 167.060501 10.521 168.03714 0.595 168.068314 36.145 168.076691 0.257 169.065063 0.193 169.076111 0.37 170.060165 0.193 171.047958 0.244 173.519577 0.36 173.522659 0.44 173.524902 0.38 173.526001 0.226 174.034256 0.205 175.041748 1.324 176.049637 0.271 177.04483 0.308 177.05751 1.035 178.065201 0.37 179.029266 0.979 180.037064 0.329 181.044907 1.803 181.052414 0.391 182.040176 1.274 182.05278 1.71 183.048019 0.389 183.060593 2.019 183.067993 0.189 184.055832 4.36 185.070175 0.614 186.03389 3.126 186.047684 0.227 187.041733 2.892 188.04953 27.021 189.044785 1.544 189.057373 9.562 190.052628 0.814 190.065201 12.184 191.060425 1.485 191.073074 0.859 191.075897 0.394 192.044525 0.184 192.068283 1.576 193.052338 0.859 193.076218 0.961 194.060211 0.987 195.048035 0.324 195.05542 0.198 196.055862 0.614 199.041794 0.626 200.049637 0.232 201.044907 0.33 202.052734 0.296 202.06636 0.418 203.060501 0.886 204.068741 0.724 206.040237 1.188 207.048004 0.54 207.055771 0.27 207.0681 1.087 208.055923 6.954 208.063232 0.395 208.075775 0.316 209.051254 1.397 209.063797 11.195 209.071014 0.537 210.059158 1.477 210.071594 22.771999 211.066742 1.164 212.074844 0.186 213.044937 2.807 214.052765 3.312 215.060608 12.861 216.056061 0.37 216.06842 24.577999 217.063736 1.168 217.069977 0.203 217.076263 27.305 218.06073 0.187 218.071487 2.161 218.084106 1.596 219.055557 0.38 219.09198 1.129 221.051407 0.442 222.058945 0.526 223.066772 1.421 224.075165 0.424 226.052902 0.458 227.060638 4.502 228.05603 0.207 232.063599 0.206 233.051178 1.218 233.07106 0.181 234.058975 2.114 235.066803 5.486 235.08696 0.288 236.063187 0.2 236.074661 22.972 236.102356 0.372 237.069962 2.555 237.082413 8.385 238.077606 0.21 240.055801 0.272 241.063568 2.914 242.071411 5.289 243.079269 14.081 244.072113 0.366 244.087067 65.028 244.098495 0.296 244.101761 0.361 245.071152 0.19 247.066498 0.571 248.062042 0.255 261.070831 0.373 262.077667 8.441 263.08551 9.883 264.027557 0.656 264.060181 0.389 264.093262 100.0 264.126282 0.411 264.146088 0.5 264.159576 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134703 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134703 SCANS=4979 114.034988 0.654 140.049545 6.778 141.057343 1.408 158.060181 0.432 166.052567 0.736 167.060547 4.595 168.068359 14.245 173.519577 0.36 173.521683 0.44 173.525803 0.362 183.060577 1.315 184.055771 2.88 185.070175 0.614 189.057037 0.488 190.065277 8.384 191.059525 0.537 191.075897 0.394 192.068298 0.547 193.076218 0.91 196.055954 0.614 203.060501 0.5 204.069748 0.395 208.056259 0.477 209.06398 4.022 210.07164 9.391 211.066376 0.377 215.060806 0.739 216.068451 6.673 217.076279 9.463 218.071152 0.538 219.092102 1.129 222.058746 0.526 223.066559 1.223 224.075165 0.424 227.060898 1.039 235.066742 1.925 236.074753 9.878 236.102356 0.372 237.082428 3.557 242.071487 1.234 243.079361 7.37 244.087189 30.677999 247.066193 0.42 261.070831 0.373 262.077667 8.441 263.08551 9.883 264.027557 0.656 264.060181 0.389 264.093262 100.0 264.126282 0.411 264.146088 0.5 264.159576 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134704 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134704 SCANS=4980 140.049728 2.245 167.060608 3.839 168.068405 7.367 184.056091 0.522 185.070984 0.808 190.06546 2.224 209.065125 0.666 210.07164 4.188 216.068588 1.765 217.076248 5.837 219.09259 0.782 223.06665 0.847 224.075485 0.571 227.061096 0.561 235.066345 0.513 236.074875 4.471 237.08255 4.784 243.079559 2.914 244.087219 38.932999 262.07785 3.839 263.08551 5.999 264.093292 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134705 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134705 SCANS=4981 173.521683 0.44 264.027557 0.656 264.060181 0.389 264.093201 100.0 264.126282 0.411 264.146088 0.5 264.159576 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134706 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134706 SCANS=4982 114.034988 2.133 140.0495 22.094 141.057343 4.591 158.060181 1.407 166.052567 2.399 167.060516 14.979 168.068344 46.433998 173.519577 1.173 173.525803 1.181 183.060577 4.285 184.055725 9.388 185.069382 2.002 189.057037 1.59 190.065247 27.329 191.059525 1.751 191.075897 1.285 192.068298 1.783 193.076218 2.967 196.055954 2.002 203.060501 1.629 204.069748 1.286 208.056259 1.556 209.063843 13.11 210.07164 30.611 211.066376 1.229 215.060806 2.409 216.06842 21.752001 217.076294 30.844999 218.071152 1.753 219.091843 3.68 222.058746 1.716 223.066513 3.987 224.074829 1.288 227.060822 3.388 235.066818 6.273 236.074722 32.199001 236.102356 1.214 237.082291 11.259 242.071487 4.021 243.0793 24.024 244.087173 100.0 247.066193 1.37 261.070831 1.216 262.077576 27.514 263.08551 32.215 264.093292 73.671997 END IONS BEGIN IONS TITLE=CCMSLIB00010134707 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134707 SCANS=4983 140.049728 2.245 167.060608 3.839 168.068451 7.367 184.056091 0.522 185.070984 0.808 190.06546 2.224 209.065125 0.666 210.07164 4.188 216.068588 1.765 217.076385 5.837 219.09259 0.782 223.06665 0.847 224.075485 0.571 227.061096 0.561 235.066345 0.513 236.074875 4.471 237.08255 4.784 243.079559 2.914 244.08728 38.932999 262.07785 3.839 263.08548 5.999 264.093323 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134708 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134708 SCANS=4984 173.521683 0.44 264.027557 0.656 264.093201 100.0 264.146088 0.5 264.159576 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010134709 PEPMASS=264.093 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=MCE-DRUG NAME=T807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1 INCHI=InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H INCHIAUX=GETAAWDSFUCLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134709 SCANS=4985 114.034988 2.133 140.049515 22.094 141.057343 4.591 158.060181 1.407 166.052567 2.399 167.060516 14.979 168.068329 46.433998 173.525803 1.181 183.060577 4.285 184.055725 9.388 185.069382 2.002 189.057037 1.59 190.065216 27.329 191.059525 1.751 191.075897 1.285 192.068298 1.783 193.076218 2.967 196.055954 2.002 203.060501 1.629 204.069748 1.286 208.056259 1.556 209.063843 13.11 210.071609 30.611 211.066376 1.229 215.060806 2.409 216.06842 21.752001 217.076294 30.844999 218.071152 1.753 219.091843 3.68 222.058746 1.716 223.066513 3.987 224.074829 1.288 227.060822 3.388 235.066818 6.273 236.074692 32.199001 236.102356 1.214 237.082291 11.259 242.071487 4.021 243.079285 24.024 244.087112 100.0 247.066193 1.37 261.070831 1.216 262.077515 27.514 263.08548 32.215 264.093201 73.671997 END IONS BEGIN IONS TITLE=CCMSLIB00010134710 PEPMASS=330.13 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=MCE-DRUG NAME=EIDD 2801 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 INCHIAUX=HTNPEHXGEKVIHG-QCNRFFRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134710 SCANS=4986 40.018242 0.688 41.026062 2.828 41.038563 0.702 42.033878 2.886 43.017849 0.087 43.029144 0.672 43.054207 0.928 44.013145 0.248 52.018196 0.49 54.03384 0.611 55.017818 0.711 55.029079 15.994 55.031109 0.059 56.013092 3.489 56.036907 0.237 57.033504 0.243 57.044682 0.259 58.028767 0.089 66.021217 5.231 66.023232 0.06 67.005241 0.547 67.02903 4.637 68.013062 0.724 68.036858 14.004 68.038986 0.163 69.008278 1.482 69.020897 0.378 69.033401 0.435 69.044678 7.894 69.046814 0.087 69.992332 0.213 70.028725 0.136 71.012718 0.095 71.023888 0.056 71.049034 0.619 73.039597 0.034 82.034653 0.035 82.039879 21.208 82.04216 0.342 82.044914 0.238 82.048599 0.22 82.050919 0.154 83.023933 1.073 83.047745 16.306 83.050133 0.267 84.031769 1.07 85.02832 0.279 85.039528 0.188 87.031487 0.104 87.043884 0.132 89.059502 0.481 91.054466 0.091 93.032143 0.12 94.016151 0.282 95.023911 1.325 95.026085 0.038 97.028305 1.587 97.035599 0.101 101.034538 0.053 110.034836 7.176 110.039368 0.071 111.018906 0.276 111.042671 17.538 111.046394 0.204 111.049629 0.117 112.026672 0.725 115.038887 1.708 128.022842 0.481 128.027344 0.282 128.03476 0.099 128.038162 0.238 128.040985 0.642 128.045349 100.0 128.047531 1.889 128.05101 0.874 128.054016 1.48 128.057388 0.058 128.059433 0.072 128.062485 0.673 128.067719 0.654 128.074234 0.322 149.7146 0.139 149.717331 0.154 173.512939 0.118 173.522293 0.106 173.524918 0.125 173.532181 0.16 185.081116 0.212 203.091736 2.669 330.130768 0.743 END IONS BEGIN IONS TITLE=CCMSLIB00010134711 PEPMASS=330.13 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=MCE-DRUG NAME=EIDD 2801 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 INCHIAUX=HTNPEHXGEKVIHG-QCNRFFRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134711 SCANS=4987 41.038521 0.822 42.033787 0.559 43.017727 0.102 43.054173 1.087 55.017723 0.51 55.028965 1.866 56.012936 0.402 57.044586 0.257 58.028725 0.104 66.021118 0.14 67.028976 0.105 68.036743 0.499 69.008118 0.404 69.033302 0.478 69.044579 0.266 71.048973 0.725 82.039772 16.618 82.045013 0.278 82.048599 0.258 82.050919 0.181 83.023819 0.535 83.04763 1.351 85.028198 0.174 85.039322 0.105 87.0438 0.155 89.059471 0.563 91.054466 0.107 95.023453 0.128 97.028244 1.859 97.035599 0.119 110.034767 5.901 111.018829 0.131 111.042587 7.243 111.050316 0.137 112.026588 0.64 115.038879 2.001 128.022842 0.564 128.027405 0.33 128.045303 100.0 128.05397 1.733 128.062485 0.788 128.067719 0.766 128.074234 0.378 173.512939 0.138 173.532181 0.188 185.081177 0.248 203.091736 3.127 330.130768 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010134712 PEPMASS=330.13 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=MCE-DRUG NAME=EIDD 2801 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 INCHIAUX=HTNPEHXGEKVIHG-QCNRFFRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134712 SCANS=4988 41.038517 1.338 42.033787 0.91 43.017727 0.166 43.054176 1.769 55.017723 0.831 55.028965 3.038 56.012936 0.654 57.044586 0.418 58.028725 0.17 66.021118 0.227 67.028976 0.172 68.036743 0.813 69.008118 0.657 69.033279 0.778 69.044579 0.433 71.048904 0.265 82.039772 27.052 82.045013 0.453 82.048599 0.42 82.050919 0.294 83.023819 0.871 83.04763 2.2 85.028412 0.21 85.039322 0.171 89.05941 0.247 91.054466 0.174 95.023453 0.208 97.028221 1.037 110.034767 9.606 111.018829 0.213 111.042587 11.79 111.050316 0.222 112.026588 1.041 128.022812 0.465 128.045303 100.0 128.054062 1.785 128.062469 0.812 128.067764 0.802 173.512939 0.224 173.532181 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134713 PEPMASS=330.13 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=MCE-DRUG NAME=EIDD 2801 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 INCHIAUX=HTNPEHXGEKVIHG-QCNRFFRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134713 SCANS=4989 41.038563 0.131 43.054176 0.476 71.049004 0.622 82.039764 0.158 85.028168 0.12 87.043877 0.156 89.059494 0.567 97.028259 1.835 97.035599 0.12 115.038879 2.017 128.022842 0.568 128.027374 0.319 128.045319 100.0 128.053833 1.747 128.062531 0.794 128.067688 0.747 128.074341 0.361 185.080856 0.25 203.091751 3.152 330.130768 0.878 END IONS BEGIN IONS TITLE=CCMSLIB00010134714 PEPMASS=330.13 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=MCE-DRUG NAME=EIDD 2801 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 INCHIAUX=HTNPEHXGEKVIHG-QCNRFFRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134714 SCANS=4990 41.038506 0.336 43.054169 0.496 69.033401 0.117 71.048965 0.725 82.03981 0.359 85.028053 0.174 87.043724 0.154 89.059464 0.495 97.028244 1.859 110.03479 0.215 111.042473 0.129 115.038872 1.629 128.022858 0.509 128.02742 0.33 128.045288 100.0 128.054047 1.722 128.062454 0.752 128.067703 0.766 128.074142 0.378 185.081512 0.228 203.091675 1.249 END IONS BEGIN IONS TITLE=CCMSLIB00010134715 PEPMASS=537.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SKQ-1 ion [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O INCHI=InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1 INCHIAUX=ZFUDULLGKXSPPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134715 SCANS=4991 45.759109 0.188 46.96817 0.266 55.054276 0.506 56.988876 0.867 63.022919 0.697 65.038589 0.302 67.054268 0.354 67.981026 0.533 74.01519 0.152 76.03067 0.152 77.038582 0.191 78.046326 0.496 79.054199 4.766 79.981003 1.053 80.988838 1.839 81.99662 0.278 87.022903 0.199 89.038528 1.024 91.054207 1.513 93.069809 0.361 95.049118 0.215 95.085281 0.336 98.015015 0.248 102.046356 0.932 103.054123 0.142 103.981018 0.166 104.988861 0.307 105.069839 0.386 107.004486 12.225 107.007675 0.148 107.085457 0.24 108.012314 11.154 109.020157 0.622 111.022957 0.156 113.038574 0.387 115.05423 7.288 123.080276 0.565 126.022881 0.731 126.046364 2.224 131.004517 0.982 133.020157 2.75 134.027939 3.19 135.080734 0.369 139.05426 6.2 141.069916 1.043 149.039001 0.174 149.709076 0.163 149.713364 0.467 149.716675 0.709 149.719589 0.261 149.721695 0.145 150.046387 1.369 151.054245 0.578 151.075165 1.409 152.054886 0.231 152.062042 29.933001 152.064682 0.267 153.06543 0.182 154.077652 0.386 155.004532 0.375 155.085678 0.189 156.012344 0.886 157.020187 13.262 163.054306 0.245 165.069962 0.702 167.085541 0.146 169.064911 0.271 170.02803 0.303 173.520477 0.325 173.523895 0.675 173.526825 0.572 175.03093 0.769 178.077667 0.241 179.085632 0.4 181.020325 2.399 182.028061 0.961 183.02623 0.713 183.028519 0.455 183.035934 100.0 183.043472 0.271 183.045471 0.574 183.048401 0.287 184.039291 0.653 184.043808 2.461 185.051636 7.432 186.059418 0.831 187.054291 0.29 189.070007 0.352 196.043701 0.444 197.051529 0.861 199.067123 5.937 200.074036 0.577 201.046204 0.163 202.054382 0.187 202.077438 0.169 211.067245 0.898 215.085861 0.34 219.057022 0.18 224.062546 0.391 226.078049 0.844 228.093567 4.315 231.036163 0.218 233.051636 0.447 245.051651 0.375 255.036057 0.537 257.051666 2.407 259.06723 6.459 260.075043 2.788 261.082886 14.968 262.074463 0.156 262.090698 25.649 263.098511 8.703 275.081085 0.254 275.09198 0.407 275.098694 28.283001 275.116302 0.146 276.101746 0.233 289.114288 29.256001 290.117645 0.293 294.080627 0.313 303.130249 1.216 317.14566 1.198 331.16095 1.916 345.176544 2.35 359.192261 1.3 387.223541 1.882 537.291321 12.593 END IONS BEGIN IONS TITLE=CCMSLIB00010134716 PEPMASS=537.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SKQ-1 ion [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O INCHI=InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1 INCHIAUX=ZFUDULLGKXSPPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134716 SCANS=4992 55.054276 3.187 67.054268 2.227 79.054077 8.273 91.054207 8.033 93.069809 2.272 95.085281 2.114 105.069839 2.428 107.004585 6.149 108.012306 46.506001 123.080276 3.555 135.080734 2.325 141.070053 1.824 149.717911 1.868 151.075165 8.867 152.062286 4.037 173.519836 2.042 173.525269 4.079 173.527206 3.597 183.03595 69.994003 184.043777 15.487 185.05162 38.019001 186.059418 5.231 199.067123 37.363998 200.074036 3.633 261.082733 39.109001 262.090576 95.777 263.098358 26.125999 275.098755 87.957001 289.114502 100.0 294.080627 1.968 303.130249 7.654 317.14566 7.54 331.16095 12.055 345.176544 14.79 359.192261 8.184 387.223541 11.84 537.291321 79.244003 END IONS BEGIN IONS TITLE=CCMSLIB00010134717 PEPMASS=537.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SKQ-1 ion [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O INCHI=InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1 INCHIAUX=ZFUDULLGKXSPPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134717 SCANS=4993 79.053902 2.566 91.054199 2.447 95.085197 2.328 108.012207 8.317 149.717911 2.088 151.075073 9.912 173.519836 2.283 173.526093 4.201 183.035828 14.122 184.043427 3.014 185.051559 18.048 186.059235 5.847 199.067017 31.422001 200.074005 4.061 261.082489 9.728 262.090546 100.0 263.098236 28.927 275.098724 50.212002 289.114594 58.902 294.080597 2.2 303.130066 3.78 317.145447 5.421 331.161377 7.407 345.176666 13.035 359.192352 9.148 387.223358 13.235 537.291016 18.541 END IONS BEGIN IONS TITLE=CCMSLIB00010134719 PEPMASS=537.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SKQ-1 ion [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O INCHI=InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1 INCHIAUX=ZFUDULLGKXSPPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134719 SCANS=4995 55.054276 3.187 67.054268 2.227 79.054123 8.273 91.054207 8.033 93.069809 2.272 95.085358 2.114 105.069839 2.428 107.004585 6.149 108.012321 46.506001 123.080276 3.555 135.080734 2.325 141.070053 1.824 151.075272 7.671 152.062286 4.037 173.524506 4.079 183.03598 69.994003 184.043839 15.487 185.051651 38.019001 186.059692 3.494 199.067215 37.363998 200.074097 1.883 261.082794 39.109001 262.090607 95.777 263.09845 26.125999 275.098785 87.957001 289.114471 100.0 294.080658 1.853 303.130341 7.654 317.145782 7.54 331.160736 12.055 345.176453 14.79 359.192169 7.758 387.223969 4.862 END IONS BEGIN IONS TITLE=CCMSLIB00010134720 PEPMASS=537.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SKQ-1 ion [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O INCHI=InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1 INCHIAUX=ZFUDULLGKXSPPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134720 SCANS=4996 79.053902 2.566 91.054199 2.447 95.085197 2.328 108.012207 8.317 151.075073 9.912 173.519836 2.283 183.035828 14.122 184.043427 3.014 185.051559 18.048 186.059235 5.847 199.067017 31.422001 200.074005 4.061 261.082489 9.728 262.090485 100.0 263.098236 28.927 275.098755 50.212002 289.114502 58.902 294.080597 2.2 303.130066 3.78 317.145447 5.421 331.161377 7.407 345.176666 13.035 359.192352 9.148 387.223358 13.235 537.291016 18.541 END IONS BEGIN IONS TITLE=CCMSLIB00010134722 PEPMASS=692.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-8353 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1 INCHI=InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 INCHIAUX=KPQQGHGDBBJGFA-QNGWXLTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134722 SCANS=4998 42.03389 3.499 53.038517 3.132 55.017872 0.382 55.05415 2.007 57.044735 2.227 61.010502 12.382 63.022884 0.981 67.041397 1.572 68.049324 1.536 69.033257 5.566 69.044716 0.377 69.057098 1.647 80.049248 8.64 81.057114 4.425 82.064873 18.9 84.080528 1.146 87.022858 0.4 89.03849 0.619 91.05423 0.426 96.044182 2.74 99.055016 1.086 101.041725 2.124 102.046379 0.652 108.044136 43.485001 109.051979 4.82 110.059799 8.749 113.029335 0.582 113.038483 0.904 114.046249 0.59 114.066055 0.706 115.020882 1.623 115.054146 9.606 116.049446 0.547 116.052628 3.47 126.046288 0.532 128.052658 13.378 128.061981 1.277 129.069778 1.561 130.068375 10.628 131.060379 0.582 132.056732 0.588 132.068176 1.089 139.054123 1.861 140.049393 2.562 140.062012 0.391 141.057205 1.371 141.069778 8.125 142.065079 0.956 142.077637 0.359 144.047638 2.095 145.064621 0.383 145.075714 0.457 149.701828 0.745 149.707138 0.392 149.709854 0.63 149.712585 1.71 149.715607 2.384 149.718719 1.44 149.723602 0.968 152.061935 0.533 153.05719 2.762 153.069855 2.348 154.065094 1.132 154.07756 1.225 155.060364 0.676 155.085449 0.692 156.047577 15.011 156.080521 1.89 159.080338 1.993 166.065155 3.675 167.073013 2.726 168.068192 6.061 168.08078 14.582 169.07605 2.524 172.086945 1.755 173.521103 0.803 173.524445 2.139 173.526642 2.123 180.080841 1.268 181.076004 1.571 181.088608 1.523 182.083893 2.739 183.091705 7.611 184.075653 0.365 194.071426 0.518 194.096283 0.422 196.086945 3.461 197.107452 0.802 208.087036 2.424 209.094864 5.683 211.074127 0.382 212.118423 2.389 222.10257 1.329 223.110519 1.044 224.105164 0.753 224.118271 100.0 224.131058 0.547 224.137604 1.384 225.077026 1.606 227.093338 2.231 229.076019 0.613 238.084747 0.857 239.093033 14.718 239.129028 0.88 253.072266 4.141 265.071655 0.84 277.107849 1.141 279.08786 1.626 281.140686 2.078 287.093719 1.127 292.096375 1.201 305.104065 11.137 307.119476 0.895 310.166534 2.186 334.130005 7.744 341.106262 2.13 353.106262 1.164 376.176117 3.612 382.133209 20.819 396.185181 3.49 424.180206 26.940001 439.154144 3.134 481.200806 1.071 692.31366 1.864 END IONS BEGIN IONS TITLE=CCMSLIB00010134723 PEPMASS=692.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-8353 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1 INCHI=InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 INCHIAUX=KPQQGHGDBBJGFA-QNGWXLTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134723 SCANS=4999 53.038387 3.518 55.054005 1.756 61.010414 15.497 67.041397 1.967 68.049248 1.923 69.033218 6.966 69.057037 2.061 80.049141 10.814 81.056999 5.539 82.064842 23.655001 84.080528 1.435 96.044113 3.429 99.055016 1.359 101.041573 2.658 108.044098 54.425999 109.051918 6.033 110.059761 10.951 115.020882 2.032 116.052589 4.343 128.052628 16.743999 130.068359 13.302 141.069504 1.804 144.047623 2.622 156.047562 18.787001 156.080139 1.361 159.080688 0.929 166.065033 1.264 168.067596 1.416 168.080841 7.018 172.087173 0.864 173.526581 2.657 182.083984 1.193 183.091766 3.817 196.087112 1.8 209.094986 2.67 212.118423 2.99 222.102539 1.098 224.118317 100.0 224.137604 1.732 225.076935 2.011 227.093414 2.792 238.084747 1.073 239.093109 18.421 239.129028 1.102 253.07225 5.182 265.071655 1.051 277.107849 1.428 279.08786 2.036 281.140686 2.601 287.093719 1.41 292.096375 1.503 305.104156 13.939 307.119476 1.121 310.166534 2.736 334.130066 9.692 341.106262 2.666 353.106262 1.456 376.176117 4.52 382.133209 26.056999 396.185181 4.368 424.180206 33.717999 439.154144 3.922 481.200806 1.341 692.31366 2.333 END IONS BEGIN IONS TITLE=CCMSLIB00010134724 PEPMASS=692.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-8353 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1 INCHI=InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 INCHIAUX=KPQQGHGDBBJGFA-QNGWXLTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134724 SCANS=5000 53.038387 6.464 55.054005 3.226 61.010414 28.474001 67.041397 3.615 68.049248 3.533 69.033218 12.8 69.057037 3.787 80.049141 19.868999 81.056999 10.177 82.064835 43.463001 84.080528 2.636 96.044113 6.3 101.041573 4.884 108.04409 100.0 109.051918 11.084 110.059761 20.121 115.020882 3.733 116.052589 7.979 128.052597 30.764 130.068253 10.434 141.069504 3.314 144.047455 4.817 156.047516 34.519001 156.080139 2.5 159.080688 1.707 166.065033 2.323 168.067596 2.601 168.080841 12.894 172.087173 1.587 173.526245 4.175 182.083984 2.193 183.091766 7.013 196.087112 3.307 209.094986 4.906 212.1185 5.494 222.102539 2.017 224.118454 57.508999 225.076935 3.694 227.093414 5.131 238.084747 1.971 239.093109 33.847 253.07225 9.522 265.071655 1.931 277.107849 2.623 279.08786 3.74 281.140717 4.779 287.093719 2.591 292.096375 2.761 305.104156 25.611 307.119476 2.059 334.130249 17.809 END IONS BEGIN IONS TITLE=CCMSLIB00010134725 PEPMASS=692.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-8353 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1 INCHI=InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 INCHIAUX=KPQQGHGDBBJGFA-QNGWXLTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134725 SCANS=5001 82.064911 1.505 99.055016 1.359 108.044426 1.265 128.052734 5.367 130.068405 13.302 144.047974 1.296 156.047775 3.294 173.526871 2.657 212.118332 2.548 224.11824 100.0 224.137604 1.732 239.129028 1.102 281.140656 1.107 310.166534 2.736 334.129639 4.6 341.106262 2.666 353.106262 1.456 376.176117 4.52 382.133118 26.056999 396.185181 4.368 424.179779 33.717999 439.153534 3.922 END IONS BEGIN IONS TITLE=CCMSLIB00010134726 PEPMASS=692.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-8353 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1 INCHI=InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1 INCHIAUX=KPQQGHGDBBJGFA-QNGWXLTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134726 SCANS=5002 224.118439 100.0 382.134766 7.449 424.181793 44.924 439.15567 8.001 481.200806 6.708 692.31366 11.67 END IONS BEGIN IONS TITLE=CCMSLIB00010134727 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134727 SCANS=5003 41.0261 0.145 41.038464 0.322 42.033913 0.136 46.06509 0.331 50.01511 0.241 51.022945 1.953 52.030785 0.247 53.038597 0.356 54.033852 0.984 62.023735 0.251 65.038544 11.977 66.046356 6.483 67.041603 1.622 68.027214 0.249 68.029861 0.195 74.015083 0.14 75.022911 0.277 77.038544 0.34 78.033775 1.364 80.04937 6.733 87.022781 0.175 92.049416 9.965 93.054237 0.339 93.057213 42.265999 93.060287 0.561 93.063339 0.574 93.070793 0.363 94.065033 1.547 95.049133 0.966 96.044327 2.712 98.015022 0.304 99.022888 0.286 102.046318 0.127 103.041603 0.165 103.054207 0.175 104.049431 0.221 105.044655 0.167 106.065102 0.456 110.05555 0.184 110.059959 25.891001 110.063507 0.399 110.067612 0.261 111.022881 0.176 115.041565 0.117 115.054184 0.75 116.049446 0.158 117.057281 0.868 118.065018 0.741 119.049149 0.165 122.01506 0.191 123.022881 0.175 125.038544 2.609 126.033867 0.244 126.046356 1.485 127.041634 1.321 128.049469 0.596 129.044693 0.226 130.039917 0.143 130.065109 1.448 131.072983 0.526 133.075897 0.451 135.091675 0.154 139.054306 0.113 140.049484 0.471 142.052582 0.137 142.06517 0.307 143.049149 0.923 144.044418 0.268 146.060089 0.222 148.030731 0.149 149.038483 0.163 149.709259 0.674 149.712387 0.247 149.713837 0.553 149.716003 0.666 149.719818 0.384 149.724777 0.359 149.727432 0.148 149.733032 0.143 150.046402 0.305 151.041763 0.331 152.049469 3.392 153.044708 2.816 153.057281 2.589 154.039948 0.542 154.052505 1.052 154.065109 0.6 155.060333 6.473 156.068069 0.307 161.038528 0.429 162.033676 0.174 163.054153 0.183 164.049484 0.486 165.044861 0.125 165.057373 0.153 166.06517 0.448 167.060394 0.162 167.073181 0.119 168.068237 0.788 169.064941 0.215 169.076096 6.153 170.06012 8.964 170.083893 0.195 171.055389 1.395 173.038727 0.13 173.521027 0.297 173.522964 0.365 173.525192 0.55 173.530563 0.291 174.046539 0.844 175.041748 0.392 176.049622 0.138 177.057419 0.294 178.052734 0.198 179.051163 0.189 179.060471 31.143999 179.069656 0.179 180.049316 0.269 180.055756 1.685 180.05899 0.35 180.068283 43.698002 180.0755 0.22 180.077621 0.279 180.080292 0.121 181.063461 0.181 181.076111 0.283 182.071472 0.686 183.068161 0.669 185.05983 0.112 186.03389 0.211 186.042465 0.206 187.04158 0.205 187.054291 0.275 188.049561 1.785 189.045044 0.124 189.057358 0.492 189.069778 0.125 190.065186 1.088 191.060104 0.113 192.068237 1.199 193.064819 0.387 193.076157 4.214 194.060181 0.712 194.071518 0.176 195.055374 0.113 195.079208 0.282 196.087021 4.332 196.099213 0.148 197.094818 10.605 198.046402 0.141 199.041687 0.255 200.062119 0.256 201.057449 1.719 202.052689 0.29 202.065262 0.466 203.060516 0.702 203.073059 0.192 204.055862 0.168 204.068451 0.309 205.076401 0.567 207.067947 0.112 210.054993 0.31 215.060516 0.307 216.068283 0.439 217.076141 0.331 218.084137 0.429 219.091904 1.076 227.060913 0.134 227.07312 0.147 228.068283 0.567 229.076263 2.644 230.071533 0.772 230.084061 0.157 231.079407 1.804 241.063629 0.182 241.076324 0.126 242.07135 0.201 242.083832 0.125 243.079254 1.28 243.091858 0.209 244.087234 5.272 245.095367 0.666 245.107468 0.686 246.087662 0.199 246.102783 25.16 253.076172 0.309 254.071304 1.048 254.083862 0.18 255.079117 0.689 255.091904 0.853 256.087006 5.14 257.095062 6.847 267.077087 1.749 268.085266 0.772 270.102631 0.536 271.111023 0.339 272.04953 0.599 272.065521 0.635 272.092072 1.324 272.096008 0.264 272.100891 0.694 272.104401 0.385 272.118561 100.0 272.132233 0.494 272.135681 0.643 272.140808 0.218 272.188019 0.522 288.149811 0.872 289.116364 0.35 289.145355 26.466999 314.165588 1.191 315.124084 0.241 331.191406 0.639 333.134857 9.138 347.07016 2.099 375.181793 11.486 END IONS BEGIN IONS TITLE=CCMSLIB00010134728 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134728 SCANS=5004 41.038464 0.379 46.06509 0.389 62.023735 0.295 65.038399 1.989 68.027214 0.293 80.049225 6.367 92.04924 3.946 93.057068 41.106998 93.063339 0.675 93.070793 0.426 94.064911 1.818 106.065056 0.344 110.059822 23.356001 110.067612 0.307 117.057251 0.815 118.064819 0.69 130.065063 1.333 131.072937 0.45 133.075821 0.53 149.709625 0.792 149.715332 0.466 149.724854 0.422 155.060287 6.348 156.067886 0.319 169.076141 2.145 173.520752 0.35 173.526031 0.647 173.530563 0.342 179.060608 6.527 180.049316 0.316 180.068344 35.376999 183.068161 0.786 193.076111 4.197 196.087158 2.864 197.094849 9.94 205.076691 0.58 210.054993 0.364 219.092117 1.021 229.07634 1.42 231.079636 1.764 244.087555 6.195 245.096573 0.47 246.103012 16.656 255.092987 0.353 256.088654 0.362 257.095367 5.077 267.077087 2.055 268.085266 0.907 270.102417 0.453 271.111206 0.398 272.04953 0.704 272.065521 0.746 272.092072 1.556 272.118805 100.0 272.188019 0.614 288.14975 1.025 289.116364 0.411 289.145447 31.1 314.165588 1.4 315.124084 0.283 331.191406 0.75 333.134857 10.738 347.07016 2.466 375.181793 13.497 END IONS BEGIN IONS TITLE=CCMSLIB00010134729 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134729 SCANS=5005 41.038464 0.921 46.065075 0.946 65.038399 4.839 80.049225 15.488 92.04924 9.6 93.057068 100.0 93.063339 1.641 93.070793 1.037 94.064896 4.422 106.065056 0.837 110.059822 56.817001 110.067612 0.746 117.057251 1.982 118.064819 1.678 130.065063 3.244 131.072937 1.094 149.715332 1.133 155.060257 15.442 156.067886 0.776 169.076141 5.218 173.526031 1.573 179.060577 15.877 180.049316 0.77 180.068329 86.059998 183.068161 1.913 193.076111 10.209 196.087143 6.967 197.094864 24.181999 205.076691 1.41 210.054993 0.886 219.092117 2.485 229.07634 3.454 231.079636 4.292 244.08757 15.07 245.096573 1.143 246.103058 36.716 255.092987 0.858 256.088654 0.88 257.095367 12.35 267.077087 5.0 270.102417 1.101 271.111206 0.969 272.118988 33.699001 289.145752 1.013 END IONS BEGIN IONS TITLE=CCMSLIB00010134730 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134730 SCANS=5006 62.023735 0.295 68.027214 0.293 80.049225 0.42 93.057098 2.85 94.064972 0.574 110.059784 0.488 133.075821 0.53 155.060745 0.336 173.530273 0.342 179.061172 0.355 180.068527 1.528 196.087296 0.46 197.094849 5.036 244.087463 0.665 246.103104 16.656 268.085266 0.907 272.049835 0.704 272.065521 0.746 272.092072 1.556 272.118958 100.0 272.18866 0.614 288.149933 1.025 289.116364 0.411 289.145813 24.325001 314.16629 0.956 331.190765 0.272 333.135406 3.108 347.070709 2.038 375.182709 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010134731 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134731 SCANS=5007 46.065109 0.479 149.709625 1.217 149.724854 0.649 173.520752 0.537 173.530869 0.484 197.094742 1.289 246.102646 10.12 272.049042 0.682 272.11853 100.0 272.187103 0.661 288.149536 1.349 289.145172 47.785999 314.165131 2.151 315.124084 0.434 331.19162 1.153 333.134705 16.499001 347.069702 3.789 375.181732 20.739 END IONS BEGIN IONS TITLE=CCMSLIB00010134732 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134732 SCANS=5008 41.038464 0.921 65.038399 4.839 80.049225 15.488 92.04924 9.6 93.057068 100.0 93.063339 1.641 93.070793 1.037 94.064896 4.422 106.065056 0.837 110.059822 56.817001 110.067612 0.746 117.057251 1.982 118.064819 1.678 130.065063 3.244 131.072937 1.094 155.060257 15.442 156.067886 0.776 169.076141 5.218 173.526031 1.573 179.060577 15.877 180.049316 0.77 180.068329 86.059998 183.068161 1.913 193.076111 10.209 196.087143 6.967 197.094864 24.181999 205.076691 1.41 210.054993 0.886 219.092117 2.485 229.07634 3.454 231.079636 4.292 244.08757 15.07 245.096573 1.143 246.103058 36.716 255.092987 0.858 256.088654 0.88 257.095367 12.35 267.076965 5.0 270.102417 1.101 271.111206 0.969 272.119019 33.699001 289.145752 1.013 END IONS BEGIN IONS TITLE=CCMSLIB00010134733 PEPMASS=375.182 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=MCE-DRUG NAME=1029692-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1 INCHIAUX=IHIWYQYVBNODSV-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134733 SCANS=5009 173.530869 0.484 197.094742 1.289 246.102631 10.12 272.049042 0.682 272.1185 100.0 272.187103 0.661 288.149536 1.349 289.145142 47.785999 314.165131 2.151 315.124084 0.434 331.19162 1.153 333.134705 16.499001 347.069489 3.789 375.181732 20.739 END IONS BEGIN IONS TITLE=CCMSLIB00010134739 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134739 SCANS=5015 42.033882 8.067 43.041672 1.215 44.049446 1.145 46.065151 0.107 55.054203 0.779 56.049473 6.02 57.057297 0.283 57.069855 0.2 58.061176 0.467 58.065063 80.149002 58.067616 0.282 58.069782 1.606 58.073879 0.287 65.038589 0.149 70.065071 2.602 71.072884 3.545 72.080719 0.331 75.022903 0.103 76.03067 0.117 78.046356 0.171 80.049469 0.116 84.080727 1.065 85.08847 2.079 91.054169 0.163 95.049118 0.269 100.096588 0.331 100.108887 0.312 100.111977 100.0 100.115578 1.331 100.118362 0.907 100.123825 0.281 100.127396 0.59 102.046356 0.372 106.065002 0.111 109.010666 0.234 124.021347 0.185 125.038551 0.105 126.046349 0.57 130.065216 0.122 139.054108 0.112 141.070099 0.107 144.080704 0.259 145.064774 0.241 149.697571 0.113 149.704346 0.22 149.708191 0.144 149.712296 0.193 149.71553 0.555 149.71843 0.25 149.722198 0.214 149.725754 0.11 149.729156 0.19 150.046417 1.274 151.054245 0.258 152.062012 5.763 153.05722 0.393 153.069839 1.449 155.060272 0.152 167.073029 0.25 169.06485 1.44 170.060211 0.144 171.026337 0.294 173.520645 0.294 173.524277 0.591 173.526428 0.187 173.529968 0.219 176.06218 0.168 177.057419 0.19 178.065231 1.381 179.060516 0.308 179.073044 3.885 180.06192 0.217 180.071365 0.112 180.080841 15.553 180.099289 0.201 184.034164 0.565 185.041946 0.24 193.088806 0.115 196.075714 0.309 198.037247 0.192 199.045166 1.15 204.080963 0.862 206.096771 0.321 210.037277 0.108 211.045029 0.137 212.053024 16.417999 212.076523 0.176 220.112442 0.269 221.120193 0.355 224.053177 0.242 225.060486 0.121 238.068649 0.184 254.099792 3.334 299.157745 45.860001 299.236359 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010134740 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134740 SCANS=5016 42.033817 1.858 43.041561 0.554 44.049351 1.312 55.0541 0.277 56.049301 0.408 58.061176 0.622 58.065018 100.0 58.069782 2.142 58.073879 0.383 70.06485 0.239 71.072746 0.563 85.088295 0.949 100.096588 0.442 100.111923 87.547997 100.118401 1.21 100.123825 0.375 100.127396 0.786 124.021339 0.21 173.520096 0.392 173.523178 0.349 173.527618 0.225 173.529968 0.292 179.073227 1.699 180.06192 0.289 180.080948 10.399 180.099289 0.268 198.037186 0.257 199.045227 1.44 206.097 0.289 212.053192 10.505 212.076523 0.235 220.112717 0.307 221.120422 0.323 254.099747 2.617 299.157745 61.166 299.236359 0.421 END IONS BEGIN IONS TITLE=CCMSLIB00010134741 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134741 SCANS=5017 42.03376 1.858 43.041561 0.554 44.049351 1.312 55.0541 0.277 56.049301 0.408 58.061176 0.622 58.064938 100.0 58.069786 2.142 58.073879 0.383 70.06485 0.239 71.072746 0.563 85.088295 0.949 100.111824 24.645 100.118576 0.353 124.021339 0.21 173.527618 0.225 179.073227 1.699 180.06192 0.289 180.080933 10.399 180.099289 0.268 198.037186 0.257 199.045258 1.44 206.097 0.289 212.053299 5.672 212.076523 0.235 220.112717 0.307 221.120682 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010134742 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134742 SCANS=5018 42.034012 0.601 58.065125 70.747002 58.068394 0.468 58.071236 0.667 100.096588 0.505 100.111992 100.0 100.119148 0.466 100.124176 0.428 100.127487 0.898 173.520096 0.448 180.081131 0.759 199.045105 0.637 212.053223 11.999 221.120193 0.369 254.099945 2.875 299.158051 11.135 END IONS BEGIN IONS TITLE=CCMSLIB00010134743 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134743 SCANS=5019 58.06506 40.833 58.068058 0.732 100.111885 100.0 100.118103 1.783 100.123405 0.46 100.127251 0.78 173.523178 0.514 173.529968 0.43 212.052963 6.577 254.099548 3.855 299.157684 90.096001 299.236359 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010134744 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134744 SCANS=5020 42.033749 1.858 43.041561 0.554 44.049351 1.312 55.0541 0.277 56.049301 0.408 58.061176 0.622 58.064926 100.0 58.068356 2.057 58.070118 2.142 58.071716 1.058 58.073879 0.383 70.06485 0.239 71.072746 0.563 85.088295 0.949 100.111809 24.645 100.118576 0.353 124.021339 0.21 173.527618 0.225 179.073135 1.699 180.06192 0.289 180.080902 10.399 180.099289 0.268 198.037186 0.257 199.045334 1.44 206.097 0.289 212.053253 5.672 212.076523 0.235 220.112717 0.307 221.120682 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010134745 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134745 SCANS=5021 42.034012 0.601 58.065163 70.747002 58.071899 0.667 100.096588 0.505 100.112022 100.0 100.124176 0.428 100.127487 0.898 173.520096 0.448 180.081131 0.759 199.045105 0.637 212.053162 11.999 221.120193 0.369 254.09996 2.875 299.157959 11.135 END IONS BEGIN IONS TITLE=CCMSLIB00010134746 PEPMASS=299.158 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=MCE-DRUG NAME=trimeprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134746 SCANS=5022 58.065105 40.833 58.068058 0.732 100.111931 100.0 100.118103 1.783 100.127251 0.78 173.523178 0.514 212.052948 6.577 254.099625 3.855 299.157623 90.096001 299.236359 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010134747 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134747 SCANS=5023 41.03862 2.126 44.049549 0.258 50.015137 0.925 51.022942 11.027 52.030777 4.211 52.274128 0.23 53.038593 0.86 55.017834 0.422 62.015057 1.149 63.022888 6.197 64.030716 0.808 65.038528 50.043999 66.046326 0.286 67.054169 0.286 74.015053 0.43 75.022873 0.698 76.030693 0.933 77.038506 8.195 78.03376 0.986 78.046349 39.674 78.048393 0.45 79.017784 0.288 79.041565 0.544 79.054161 2.474 89.038506 13.402 90.046349 9.655 91.054169 100.0 91.056877 1.341 92.049393 0.404 93.069855 0.466 95.049072 12.484 96.044319 0.664 98.015022 0.924 99.022888 0.387 102.046333 0.321 103.041588 0.547 103.054131 4.188 105.033432 2.667 105.044662 1.03 105.069817 0.509 106.041275 2.808 107.049095 0.737 110.014999 0.239 111.022827 0.453 115.054161 3.05 116.049454 0.749 117.057243 24.726999 117.059479 0.375 117.069824 1.314 118.065041 98.321999 118.067207 1.487 118.069962 0.82 119.049088 13.215 119.085556 0.577 121.007149 0.442 121.064728 63.824001 121.066978 0.637 121.069839 0.523 122.014999 1.165 123.02285 0.604 124.030663 0.311 126.046295 0.319 128.061996 0.456 130.041275 0.514 130.158722 1.362 131.049118 6.47 131.072769 0.372 132.056885 0.377 133.064804 0.533 135.043991 23.77 135.046356 0.323 135.080368 0.848 136.075562 0.378 139.054138 0.514 141.069992 0.227 143.049072 1.135 144.056885 0.761 144.080765 0.254 145.052231 0.457 145.064667 3.131 146.060013 20.719 147.044052 7.316 147.067886 0.371 147.080399 7.938 148.051849 6.681 149.059738 1.985 149.684341 0.248 149.690353 0.316 149.699005 0.216 149.701385 0.247 149.703018 0.91 149.706558 0.686 149.709244 1.364 149.711639 0.339 149.714752 1.633 149.71666 1.625 149.719376 1.708 149.723267 1.035 149.72699 0.429 149.730057 0.628 149.739212 0.219 149.743332 0.42 149.749268 0.228 149.762558 0.27 149.781647 0.243 150.046402 0.824 151.054214 1.616 152.061996 2.063 153.069885 0.57 155.048935 0.247 159.044052 5.105 159.080444 0.939 161.047195 0.248 161.059723 4.213 162.091324 0.664 163.054245 0.506 164.06192 0.838 165.06987 51.349998 165.077911 0.272 166.077728 17.513 168.057007 0.632 169.064865 1.913 173.059799 1.642 173.512283 0.884 173.519348 0.893 173.521805 0.632 173.524567 0.994 173.527603 0.956 173.53067 1.705 174.046494 0.27 174.055191 1.31 176.062149 5.377 176.070755 40.153999 177.069946 5.64 178.077774 8.194 179.049133 0.375 179.060181 0.288 179.085602 1.165 181.064896 0.51 181.101059 0.246 185.059875 0.363 186.046478 0.289 187.039017 0.289 188.070877 0.377 189.069916 0.555 190.049881 2.135 190.077728 0.483 191.070389 1.722 191.085541 0.378 192.093338 0.226 193.06485 2.543 194.072632 18.177999 195.08049 0.682 202.086334 2.136 205.064911 1.152 206.072693 1.687 207.080688 0.987 208.088455 1.264 209.059875 1.854 209.084427 0.537 209.087021 0.243 209.096176 83.403 209.107864 0.496 211.075516 0.317 217.050079 0.538 218.073013 0.249 219.080536 0.348 221.05983 0.846 222.067657 3.189 228.065964 0.719 235.112061 0.314 236.083328 2.229 237.054672 0.313 237.076889 0.306 237.09108 47.971001 252.07811 1.121 263.107025 0.327 265.086029 0.301 267.084625 0.37 267.101624 48.245998 267.118317 0.248 279.101898 1.085 281.117493 0.23 293.117706 0.436 310.14386 22.127001 311.0914 0.299 333.218719 0.795 336.123138 5.847 354.133759 8.491 359.233856 1.002 364.117859 0.465 511.281433 4.719 END IONS BEGIN IONS TITLE=CCMSLIB00010134748 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134748 SCANS=5024 91.054008 38.374001 103.053825 4.676 115.054085 3.441 118.064926 100.0 119.049011 26.134001 121.06456 69.010002 130.158722 9.318 131.049103 17.370001 135.0439 40.126999 143.048996 3.417 144.056763 3.991 145.064392 4.726 146.059891 47.401001 147.080322 23.792 148.051666 4.501 149.05983 6.491 159.080536 6.424 161.05957 6.777 173.059662 6.25 173.512283 6.046 173.519348 6.109 173.525192 6.55 173.528458 6.543 173.53067 11.666 174.055527 3.375 176.070618 58.091 190.049957 5.432 202.086304 6.922 228.066452 3.415 267.102173 9.816 310.144287 14.364 333.218719 5.44 336.123444 15.421 354.133942 52.348 359.233856 6.857 364.117859 3.179 511.281433 32.291 END IONS BEGIN IONS TITLE=CCMSLIB00010134749 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134749 SCANS=5025 91.054008 38.374001 103.053825 4.676 115.054085 3.441 118.064926 100.0 119.049011 26.134001 121.064621 69.010002 130.158768 9.318 131.049103 17.370001 135.043961 40.126999 143.048996 3.417 144.056763 3.991 145.064392 4.726 146.059921 47.401001 147.080399 23.792 148.051666 4.501 149.05983 6.491 159.080704 6.424 161.059692 6.777 173.059662 6.25 173.512283 6.046 173.528442 5.621 173.531265 11.666 174.055527 3.375 176.070816 33.747002 190.049957 5.432 202.086121 6.922 228.066452 3.415 267.102203 4.198 END IONS BEGIN IONS TITLE=CCMSLIB00010134750 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134750 SCANS=5026 118.064842 5.474 121.064476 60.577 130.158661 11.654 135.043594 11.82 146.05954 6.055 147.079971 9.673 159.080246 6.044 161.059387 7.875 173.519348 10.516 173.529419 9.463 176.070526 100.0 202.086533 9.666 267.102173 16.898001 310.144592 24.726999 333.218719 9.365 336.12381 26.547001 354.134216 90.114998 359.234131 11.803 511.282104 5.85 END IONS BEGIN IONS TITLE=CCMSLIB00010134751 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134751 SCANS=5027 121.064369 13.705 173.525192 13.724 173.528473 13.709 176.070267 7.481 310.143433 9.919 336.122528 12.825 354.133636 100.0 359.233398 8.91 364.117859 6.661 511.281372 67.655998 END IONS BEGIN IONS TITLE=CCMSLIB00010134752 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134752 SCANS=5028 91.054085 45.330002 118.064987 100.0 119.049141 33.918999 121.06469 76.111 130.158844 8.529 131.049179 22.816 135.044113 38.481998 146.060013 45.234001 147.080536 23.752001 161.059845 7.979 173.059677 9.403 173.512283 10.913 173.531265 21.058001 176.071045 35.971001 190.049484 6.507 267.102325 6.262 END IONS BEGIN IONS TITLE=CCMSLIB00010134753 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134753 SCANS=5029 121.064476 47.139999 135.043564 9.672 173.529877 10.501 176.070404 75.647003 202.086548 7.566 267.101776 14.554 310.14444 27.438999 333.218628 10.392 336.123657 29.459 354.134064 100.0 359.234253 13.098 511.282104 6.492 END IONS BEGIN IONS TITLE=CCMSLIB00010134754 PEPMASS=511.28 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=MCE-DRUG NAME=Atrasentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 INCHIAUX=MOTJMGVDPWRKOC-QPVYNBJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134754 SCANS=5030 121.064339 13.705 173.527679 13.709 176.070267 7.481 310.143433 9.919 336.122528 12.825 354.133514 100.0 359.233398 8.91 364.117859 6.661 511.281128 67.655998 END IONS BEGIN IONS TITLE=CCMSLIB00010134760 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134760 SCANS=5036 43.017849 0.149 47.687817 0.428 47.690624 0.311 50.015244 0.041 51.022984 0.074 51.771191 0.173 51.774284 0.226 52.030781 0.504 53.034149 0.069 53.038544 0.191 54.033802 0.083 63.022877 0.106 67.041473 0.264 67.054131 0.101 68.013039 0.079 68.0494 0.077 69.033417 0.166 70.065041 0.125 74.015022 0.064 76.030693 0.081 77.038582 0.084 78.033821 0.095 79.041603 3.023 79.043686 0.051 79.054008 0.646 80.044952 0.426 80.049332 1.318 82.064857 0.108 82.994965 0.075 87.02285 0.13 89.038536 0.056 91.054222 0.124 92.04937 0.082 93.044861 0.038 94.06501 0.344 95.049026 0.495 95.060379 0.108 96.04438 0.158 98.015038 0.131 99.022827 0.072 102.046318 0.069 105.044655 0.284 109.007172 0.044 110.005821 0.122 110.015045 0.069 110.059875 0.083 111.022865 0.124 111.031456 0.058 113.023262 0.204 113.038498 0.08 115.054169 0.676 117.057144 0.192 120.068092 0.091 121.07579 0.108 122.015007 0.046 126.046356 0.057 129.044693 0.557 129.069809 0.123 134.08371 0.09 137.0168 5.339 137.02298 0.044 137.038559 0.115 138.013794 0.095 138.016495 0.079 138.02002 1.236 138.046295 0.042 139.054199 0.05 140.049484 1.909 141.069962 0.234 145.064667 0.088 148.063049 0.093 149.107407 0.305 149.708237 0.077 149.710724 0.048 149.713669 0.13 149.715836 0.336 149.71875 0.064 149.72348 0.084 150.046402 0.101 151.05423 0.055 151.12294 0.567 152.062042 1.082 153.06987 7.483 153.080551 0.138 154.065063 0.172 161.107407 0.089 162.046387 0.076 163.05426 1.407 163.122849 0.217 164.049454 0.434 164.062134 0.374 165.057297 0.07 165.070007 1.613 166.065186 0.48 166.078217 0.247 167.07309 1.361 167.085587 0.112 168.056915 0.073 168.06839 0.158 169.06485 0.453 170.060059 0.049 173.517563 0.128 173.52005 0.143 173.521942 0.155 173.524445 0.188 173.526978 0.078 173.530228 0.128 176.062073 0.116 177.057251 0.101 177.070648 0.335 177.102539 5.616 178.06514 0.246 178.077972 19.197001 178.114914 0.129 179.060318 0.094 179.072891 0.991 179.085754 6.052 180.043472 0.212 180.080994 30.563 180.118103 0.228 181.076218 0.274 188.049454 0.409 189.057327 0.387 189.07045 0.15 190.025024 0.166 190.033325 0.116 190.059937 0.045 190.065277 22.709 190.105682 0.174 191.060303 0.081 191.07309 10.733 192.067856 5.125 192.081467 6.034 193.065048 0.391 193.088882 0.205 194.060242 0.316 195.113007 19.922001 196.076019 2.11 200.062073 0.065 202.077896 0.235 203.072723 0.043 203.086014 0.357 204.080765 0.172 204.09375 0.406 205.076416 5.183 205.079193 0.116 205.088516 0.084 205.10112 1.246 206.066315 0.082 206.084351 15.011 206.096603 0.39 207.045822 0.65 207.055328 0.606 207.069855 0.083 207.080154 0.075 207.091888 100.0 207.100876 0.038 207.103165 0.084 207.127975 0.41 207.138245 0.679 207.151413 0.272 207.164032 0.12 207.177231 0.085 208.076035 1.235 208.096542 0.208 209.083771 0.35 210.091827 0.152 213.12352 0.898 214.06546 0.043 216.081512 0.163 217.088181 0.086 218.084198 0.291 219.092331 0.23 219.117172 1.299 221.107391 0.171 230.097122 0.229 231.087662 0.119 231.091721 0.076 232.100021 0.564 233.083694 0.17 233.107758 2.29 234.091843 0.248 235.098236 7.612 247.114258 0.378 247.120178 0.601 247.123352 0.212 249.103043 0.243 257.107391 0.087 260.106964 0.128 275.118378 12.304 303.124603 0.211 307.129181 0.406 319.107941 0.755 325.140106 0.147 328.193451 0.286 347.113922 0.317 350.991974 0.216 351.994934 0.188 352.989624 0.084 355.182648 0.138 357.207367 0.637 368.175964 0.139 383.187134 0.594 386.186768 0.232 401.197723 1.022 406.041504 0.127 411.193146 0.651 422.064301 0.201 423.06781 0.521 424.061523 0.153 425.234375 0.497 429.066467 0.154 429.093506 0.106 429.203583 20.274 429.340118 0.139 447.213837 2.66 541.218689 4.362 559.229248 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010134761 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134761 SCANS=5037 43.017815 0.109 47.687817 0.428 47.690624 0.311 51.771191 0.173 51.774284 0.226 53.038467 0.136 54.033802 0.083 67.041473 0.264 67.054131 0.101 69.033417 0.166 70.065033 0.125 77.038605 0.084 79.041512 0.179 79.054001 0.646 80.049301 1.318 82.064857 0.108 91.054222 0.124 92.04937 0.082 94.06501 0.344 95.048973 0.495 95.060379 0.108 105.044624 0.284 113.023262 0.204 115.054169 0.676 117.057144 0.192 121.07579 0.108 129.044693 0.557 129.069809 0.123 134.08371 0.09 137.016785 4.934 138.019867 1.236 140.049561 1.909 141.069962 0.234 148.063065 0.093 149.107483 0.305 151.12294 0.567 152.062241 1.082 153.069901 7.483 153.080551 0.138 154.065063 0.172 161.107407 0.089 163.054474 1.407 163.122849 0.217 164.062744 0.194 165.070068 1.613 166.065201 0.48 166.078217 0.247 167.073105 1.361 167.085587 0.112 168.06839 0.158 169.06514 0.453 173.517563 0.128 173.52005 0.143 173.522949 0.174 173.530228 0.128 177.056992 0.101 177.071014 0.335 177.10257 5.616 178.078003 19.197001 178.114914 0.129 179.072769 0.991 179.0858 6.052 180.043472 0.212 180.081055 30.563 180.118103 0.228 181.076263 0.274 189.070633 0.15 190.025024 0.166 190.033325 0.116 190.065491 22.709 190.105682 0.174 191.073212 10.733 192.067673 5.125 192.081497 6.034 193.065109 0.391 193.08905 0.205 194.060242 0.316 195.113052 19.922001 196.076096 2.11 202.078491 0.137 203.086136 0.357 204.09375 0.406 205.076599 5.183 205.079193 0.116 205.10112 1.246 206.066315 0.082 206.084442 15.011 206.097397 0.109 207.045822 0.65 207.055328 0.606 207.069855 0.083 207.091949 100.0 207.127975 0.41 207.138245 0.679 207.151413 0.272 207.164032 0.12 207.177231 0.085 208.076126 1.235 208.096542 0.208 209.083954 0.35 210.091827 0.152 213.12352 0.898 216.081726 0.163 217.088181 0.086 218.084351 0.291 219.092331 0.23 219.117172 1.299 221.107391 0.171 230.097122 0.229 231.087662 0.119 232.100174 0.564 233.083878 0.137 233.107895 2.29 234.091843 0.248 235.098267 7.612 247.114258 0.378 247.120178 0.601 247.123474 0.212 249.103043 0.243 257.107391 0.087 260.106964 0.128 275.118408 12.304 303.124603 0.211 307.129181 0.406 319.107941 0.755 325.140106 0.147 328.193451 0.286 347.113922 0.317 350.991974 0.216 351.994934 0.188 352.989624 0.084 355.182648 0.138 357.207367 0.637 368.175964 0.139 383.187134 0.594 386.186768 0.232 401.197723 1.022 406.041504 0.127 411.193146 0.651 422.064301 0.201 423.06781 0.521 424.061523 0.153 425.234375 0.497 429.066467 0.154 429.093506 0.106 429.203583 20.274 429.340118 0.139 447.213837 2.66 541.218689 4.362 559.229248 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010134762 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134762 SCANS=5038 43.017815 0.109 51.771111 0.173 51.774231 0.226 53.038467 0.136 54.033802 0.083 67.041473 0.264 67.054131 0.101 69.033295 0.09 70.065033 0.125 77.038605 0.084 79.041512 0.179 79.054001 0.646 80.049301 1.318 82.064857 0.108 91.054222 0.124 92.04937 0.082 94.06501 0.344 95.048973 0.495 95.060379 0.108 105.044624 0.284 113.023323 0.204 115.054169 0.676 117.057144 0.192 121.07579 0.108 129.044693 0.557 129.069809 0.123 134.08371 0.09 137.016785 4.368 138.019897 1.08 140.049561 1.909 141.069962 0.234 148.063065 0.093 149.107483 0.305 151.12294 0.567 152.062241 1.082 153.069901 7.483 153.080551 0.138 154.065063 0.172 161.107407 0.089 163.054474 1.407 163.122925 0.211 164.062744 0.194 165.070068 1.613 166.065201 0.48 166.078217 0.247 167.073105 1.361 167.08577 0.112 168.06839 0.158 169.06514 0.453 173.52005 0.143 173.522949 0.174 177.056992 0.101 177.071014 0.335 177.102585 5.616 178.078003 19.197001 178.114914 0.129 179.072769 0.991 179.085938 6.052 180.043472 0.212 180.081055 30.563 180.118103 0.228 181.076263 0.274 189.070633 0.15 190.025024 0.166 190.033325 0.116 190.065475 22.709 190.105682 0.174 191.073212 10.733 192.067673 5.125 192.081711 6.034 193.064987 0.391 193.08905 0.205 194.060242 0.316 195.113159 19.922001 196.076096 2.11 202.078491 0.137 203.086136 0.357 204.093811 0.406 205.076599 5.183 205.099411 0.316 206.066315 0.082 206.084442 15.011 207.04599 0.65 207.05542 0.606 207.092041 100.0 207.12822 0.31 207.138367 0.679 207.151474 0.272 207.177231 0.085 208.076126 1.235 208.097076 0.208 209.083954 0.35 210.091827 0.152 216.081726 0.163 217.088181 0.086 218.084351 0.291 219.092331 0.23 221.10762 0.171 230.097122 0.229 231.087662 0.119 232.100174 0.564 233.083878 0.137 233.108124 2.29 234.091995 0.248 235.098648 0.668 247.123474 0.212 249.103592 0.177 275.119019 0.181 350.991974 0.216 351.994934 0.188 352.989624 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010134763 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134763 SCANS=5039 47.687813 1.561 47.690613 1.133 113.023148 0.318 137.016754 17.989 138.019867 4.501 151.122864 1.255 173.517899 0.468 177.102524 1.867 178.077896 2.588 179.085648 6.105 190.067352 0.346 192.080627 1.098 195.112915 33.550999 205.101318 2.291 207.045761 0.62 207.091827 100.0 207.138184 0.62 213.123337 1.518 219.117065 3.56 233.107727 1.841 235.098145 6.347 247.114258 1.377 275.118347 36.283001 303.124786 0.633 307.12912 1.17 319.10791 1.9 325.140106 0.536 328.193329 0.354 347.113861 0.557 357.206848 1.196 368.176331 0.501 383.187317 1.128 386.18634 0.845 401.197601 3.051 411.192902 2.375 422.064636 0.732 423.067871 1.9 424.061523 0.556 425.2341 1.813 429.066376 0.562 429.093231 0.387 429.203552 73.920998 429.340118 0.507 447.213837 9.699 541.218811 15.903 559.229248 2.325 END IONS BEGIN IONS TITLE=CCMSLIB00010134764 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134764 SCANS=5040 47.68782 0.523 47.690636 0.37 51.771275 0.219 51.774357 0.206 69.033478 0.212 113.023239 0.229 137.0168 5.896 138.019836 1.579 151.122986 0.623 163.122787 0.277 167.085358 0.116 173.517227 0.16 173.530228 0.164 177.102509 1.335 178.078033 2.297 179.085693 7.019 180.081512 0.11 190.06665 0.281 192.080841 1.916 193.065353 0.243 195.112991 22.986 204.093521 0.121 205.079193 0.148 205.101456 1.592 206.097397 0.14 207.045593 0.598 207.055176 0.459 207.069855 0.106 207.091873 100.0 207.127777 0.524 207.138107 0.655 207.151337 0.284 207.164032 0.154 208.09584 0.201 213.123596 1.147 219.117264 1.659 221.107071 0.162 233.107574 1.829 234.091446 0.125 235.098267 9.726 247.120178 0.768 249.102631 0.311 257.107391 0.111 260.106964 0.163 275.118469 15.721 303.124451 0.27 307.129211 0.519 319.107941 0.965 328.193512 0.366 347.113953 0.405 355.182648 0.176 357.207611 0.814 368.175598 0.177 383.187042 0.759 386.187256 0.262 401.197845 1.306 406.041504 0.162 411.193451 0.72 422.063843 0.195 423.067688 0.339 425.234863 0.327 429.066559 0.17 429.093842 0.104 429.203644 24.188999 447.213837 1.173 541.218323 1.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134765 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134765 SCANS=5041 43.017815 0.109 51.771111 0.173 51.774231 0.226 53.038467 0.136 54.033802 0.083 67.041473 0.264 67.054131 0.101 69.033295 0.09 70.065033 0.125 77.038605 0.084 79.041512 0.179 79.054001 0.646 80.049301 1.318 82.064857 0.108 91.054222 0.124 92.04937 0.082 94.06501 0.344 95.048973 0.495 95.060379 0.108 105.044624 0.284 113.023323 0.204 115.054169 0.676 117.057144 0.192 121.07579 0.108 129.044693 0.557 129.069809 0.123 134.08371 0.09 137.016815 4.368 138.019913 1.08 140.049561 1.909 141.069962 0.234 148.063065 0.093 149.107483 0.305 151.12294 0.567 152.062241 1.082 153.069901 7.483 153.080551 0.138 154.065063 0.172 161.107407 0.089 163.054474 1.407 163.122925 0.211 164.062744 0.194 165.070068 1.613 166.065201 0.48 166.078217 0.247 167.073105 1.361 167.08577 0.112 168.06839 0.158 169.06514 0.453 173.522949 0.174 177.056992 0.101 177.071014 0.335 177.102585 5.616 178.078003 19.197001 178.114914 0.129 179.072769 0.991 179.085953 6.052 180.043472 0.212 180.081055 30.563 180.118103 0.228 181.076263 0.274 189.070633 0.15 190.025024 0.166 190.033325 0.116 190.065475 22.709 190.105682 0.174 191.073212 10.733 192.067673 5.125 192.081696 6.034 193.064987 0.391 193.08905 0.205 194.060242 0.316 195.113159 19.922001 196.076096 2.11 202.078491 0.137 203.086136 0.357 204.093811 0.406 205.076614 5.183 205.099411 0.316 206.066315 0.082 206.084442 15.011 207.04599 0.65 207.05542 0.606 207.092041 100.0 207.12822 0.31 207.138367 0.679 207.151474 0.272 207.177231 0.085 208.076126 1.235 208.097076 0.208 209.083954 0.35 210.091827 0.152 216.081726 0.163 217.088181 0.086 218.084351 0.291 219.092331 0.23 221.10762 0.171 230.097122 0.229 231.087662 0.119 232.100174 0.564 233.083878 0.137 233.108124 2.29 234.091995 0.248 235.098648 0.668 247.123474 0.212 249.103592 0.177 275.119019 0.181 350.991974 0.216 351.994934 0.188 352.989624 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010134766 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134766 SCANS=5042 47.687813 1.561 47.690613 1.133 113.023148 0.318 137.016754 17.989 138.019882 4.501 151.122864 1.255 173.518524 0.468 177.102524 1.867 178.077896 2.588 179.085648 6.105 190.067352 0.346 192.080627 1.098 195.112915 33.550999 205.101318 2.291 207.045761 0.62 207.091827 100.0 207.138184 0.62 213.123337 1.518 219.117065 3.56 233.107727 1.841 235.098145 6.347 247.114258 1.377 275.118317 36.283001 303.124786 0.633 307.12912 1.17 319.10791 1.9 325.140106 0.536 328.193329 0.354 347.113861 0.557 357.206848 1.196 368.176331 0.501 383.187317 1.128 386.18634 0.845 401.197601 3.051 411.192902 2.375 422.064636 0.732 423.067871 1.9 424.061523 0.556 425.2341 1.813 429.066376 0.562 429.093231 0.387 429.203522 73.920998 429.340118 0.507 447.213837 9.699 541.218689 15.903 559.229248 2.325 END IONS BEGIN IONS TITLE=CCMSLIB00010134767 PEPMASS=559.23 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=MCE-DRUG NAME=Olmesartan medoxomil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134767 SCANS=5043 47.68782 0.523 47.690636 0.37 51.771275 0.219 51.774357 0.206 69.033478 0.212 113.023239 0.229 137.016815 5.896 138.019852 1.579 151.122986 0.623 163.122787 0.277 167.085358 0.116 173.517227 0.16 177.102509 1.335 178.078033 2.297 179.085693 7.019 180.081512 0.11 190.06665 0.281 192.080841 1.916 193.065353 0.243 195.112991 22.986 204.093521 0.121 205.079193 0.148 205.101456 1.592 206.097397 0.14 207.045593 0.598 207.055176 0.459 207.091873 100.0 207.127777 0.524 207.138107 0.655 207.151337 0.284 207.164032 0.154 208.09584 0.201 213.123596 1.147 219.117264 1.659 221.107071 0.162 233.107574 1.829 234.091446 0.125 235.098251 9.726 247.120178 0.768 249.102631 0.311 257.107391 0.111 260.106964 0.163 275.118439 15.721 303.124451 0.27 307.129211 0.519 319.107941 0.965 328.193512 0.366 347.113953 0.405 355.182648 0.176 357.207611 0.814 368.175598 0.177 383.187042 0.759 386.187256 0.262 401.197845 1.306 406.041504 0.162 411.193451 0.72 422.063843 0.195 423.067688 0.339 425.234863 0.327 429.066559 0.17 429.093842 0.104 429.203613 24.188999 447.213837 1.173 541.218323 1.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134784 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134784 SCANS=5060 42.03384 0.42 42.243889 0.702 42.246212 0.908 60.03117 0.31 67.028946 0.382 69.044594 0.511 79.054054 1.571 80.049339 0.624 81.069633 8.062 91.0541 0.629 92.049377 0.333 94.039894 0.52 96.055458 0.397 103.054092 0.455 104.049286 0.55 105.044548 0.379 110.059959 0.318 115.054092 2.2 116.049339 0.713 117.044571 0.369 117.057129 0.993 118.052368 0.402 118.065002 0.716 119.06028 0.862 119.072815 0.916 120.080597 0.342 129.04451 0.572 130.064941 1.647 131.060211 1.461 132.080627 0.814 135.055283 0.333 140.049301 0.77 141.04451 0.376 141.057144 0.309 142.052399 0.937 142.064987 1.274 143.060318 0.745 143.073013 0.366 144.055542 1.227 144.06813 0.334 144.080627 1.78 145.075867 1.674 146.071075 0.813 147.091461 0.462 149.070801 0.428 149.704285 0.284 149.706924 0.476 149.711075 0.643 149.713852 1.498 149.716843 2.018 149.719971 0.687 149.722488 0.509 149.724747 0.464 149.731674 0.279 155.060181 0.755 156.055389 2.23 156.067978 1.374 157.07579 8.502 158.058594 0.883 158.07106 0.986 158.083633 6.363 159.055038 0.323 159.066299 0.505 159.091476 6.55 167.060364 0.582 168.055511 0.355 168.068054 1.215 169.050674 0.297 169.075897 5.494 170.071182 2.012 170.083664 1.325 171.066391 5.129 171.078812 0.345 171.091553 1.516 172.086899 0.87 173.082138 1.468 173.516693 0.546 173.522949 0.986 173.52565 0.945 173.528687 0.809 174.066055 0.392 175.086304 0.321 183.066437 2.223 183.079025 0.669 184.074234 0.596 184.086823 12.2 185.082138 1.022 185.094315 0.508 186.102478 7.271 187.086212 0.279 194.071091 1.29 195.066406 1.007 196.074158 1.543 196.086746 1.055 197.082153 0.407 198.077179 0.848 198.089722 0.637 198.101974 0.286 199.097702 2.162 200.092728 1.774 201.076904 0.693 208.074585 0.36 209.081924 0.594 210.077332 0.67 210.089828 0.309 211.08519 0.966 211.097687 12.534 212.092926 1.208 212.105499 0.51 213.113373 6.524 223.097733 0.687 224.093033 2.092 225.100861 0.964 228.087616 0.665 238.108719 2.896 239.111359 0.377 239.116333 0.918 240.087997 1.229 240.10965 0.596 240.112686 0.365 240.124237 100.0 240.129852 1.519 240.135147 0.489 240.138657 0.726 251.117172 0.761 252.12439 0.644 266.103271 0.742 267.106995 0.936 268.11908 75.911003 268.135742 0.303 278.1409 0.911 286.129395 0.633 320.186829 3.1 348.181396 30.465 380.208221 40.011002 398.218536 9.697 END IONS BEGIN IONS TITLE=CCMSLIB00010134785 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134785 SCANS=5061 42.243889 0.868 42.246212 1.121 79.054039 1.941 81.069603 9.957 149.718491 1.63 159.091705 0.727 173.082504 0.799 173.516693 0.674 173.528687 0.999 186.102692 0.749 199.09816 1.003 200.092087 0.748 211.09761 2.508 213.113556 2.738 238.109055 2.824 239.115845 1.016 240.124466 100.0 251.11792 0.94 252.124512 0.796 266.103271 0.917 267.106995 1.157 268.119171 93.758003 278.1409 1.125 286.129395 0.782 320.187164 2.086 348.18161 37.580002 380.208221 49.417 398.218536 11.976 END IONS BEGIN IONS TITLE=CCMSLIB00010134786 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134786 SCANS=5062 79.054039 1.941 81.069588 9.957 159.091705 0.727 173.082504 0.799 173.516693 0.674 186.102692 0.749 199.09816 1.003 200.092087 0.748 211.09761 2.508 213.113556 2.738 238.109055 2.824 239.115845 1.016 240.124466 100.0 251.11792 0.94 252.124512 0.796 266.10321 0.917 267.107178 1.157 268.119202 93.758003 278.1409 1.125 320.187134 2.086 END IONS BEGIN IONS TITLE=CCMSLIB00010134787 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134787 SCANS=5063 81.069695 2.232 173.528427 1.304 240.124405 3.11 266.103333 0.967 267.106781 1.397 268.119141 100.0 286.129395 1.1 320.187225 2.117 348.18158 52.904999 380.208038 47.938 END IONS BEGIN IONS TITLE=CCMSLIB00010134788 PEPMASS=398.219 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=MCE-DRUG NAME=cc-223 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 INCHI=InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15- INCHIAUX=UFKLYTOEMRFKAD-SHTZXODSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134788 SCANS=5064 42.243889 1.756 42.246212 2.268 149.718491 3.299 173.528931 2.021 268.119049 17.132999 348.181671 19.899 380.208344 100.0 398.218536 24.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010134789 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134789 SCANS=5065 41.038574 3.409 42.033825 6.261 43.041649 0.367 43.054195 0.844 44.049435 2.592 51.022926 0.346 53.038498 0.709 55.054138 20.405001 56.049381 10.002 57.057236 0.965 57.069672 0.799 65.038414 1.64 67.041481 0.573 67.054054 23.006001 68.049316 18.007 69.057129 11.773 69.069672 3.231 70.064957 3.427 71.085342 0.346 77.038353 0.482 79.054047 2.263 80.049271 1.289 81.069687 2.684 82.064911 3.911 83.072754 1.914 84.080536 5.139 85.088303 1.402 91.054062 2.404 93.06971 1.25 94.064934 1.807 95.048973 0.499 95.072716 1.073 95.085335 2.072 96.080597 1.708 97.100975 0.912 98.096237 41.199001 103.054031 0.499 107.048775 0.573 107.085236 0.765 108.080559 0.578 109.10096 8.948 110.096252 0.351 112.111794 2.44 115.054077 0.411 119.04892 0.639 121.06456 2.166 121.100945 0.575 126.046181 0.384 126.127434 86.473 126.129784 0.965 126.132927 0.67 128.061829 1.016 134.059891 0.813 135.067413 2.158 136.07518 0.59 137.08313 0.405 138.121124 0.464 138.127502 100.0 138.130142 1.517 138.133606 0.742 140.136765 0.482 140.143173 80.555 140.145706 0.627 149.7099 0.449 149.714279 1.428 149.7173 1.764 149.720474 0.347 173.517792 0.977 173.521378 0.539 173.523392 1.255 173.526733 1.297 173.53067 1.0 246.185486 1.038 258.184448 1.197 260.200531 1.45 273.196777 0.855 274.205017 0.825 275.211121 1.067 276.195679 28.462999 395.236847 1.052 441.24176 12.27 END IONS BEGIN IONS TITLE=CCMSLIB00010134790 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134790 SCANS=5066 44.049252 8.302 55.054016 7.942 56.049213 19.829 57.069557 5.953 67.053909 6.576 69.069519 16.382999 70.064903 8.122 81.069527 6.412 82.06472 16.694 84.08036 27.775 85.088211 10.523 98.096001 38.424 107.048775 4.299 112.111649 18.318001 121.064415 16.263 126.127228 28.577999 134.059952 5.144 135.067337 16.202 136.07518 4.426 138.127213 16.541 140.143021 100.0 173.517792 7.339 173.527496 9.734 173.53067 7.509 246.185486 7.789 258.183655 5.532 260.200439 10.889 273.196777 6.42 274.205017 6.195 275.211121 8.014 276.195862 52.029999 395.236847 7.897 441.24176 92.113998 END IONS BEGIN IONS TITLE=CCMSLIB00010134791 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134791 SCANS=5067 44.049252 8.302 55.054016 7.942 56.049213 19.829 57.069557 5.953 67.053909 6.576 69.069519 16.382999 70.064903 8.122 81.069527 6.412 82.06472 16.694 84.08036 27.775 85.088211 10.523 98.096024 38.424 107.048775 4.299 112.111633 18.318001 121.064415 16.263 126.127228 28.577999 134.059952 5.144 135.067337 16.202 136.07518 4.426 138.127243 16.541 140.143021 100.0 173.527237 8.419 173.53067 7.509 246.185486 7.789 258.183655 5.532 273.197113 6.42 276.195892 43.549999 END IONS BEGIN IONS TITLE=CCMSLIB00010134792 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134792 SCANS=5068 173.517792 7.967 173.527481 8.819 441.241852 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134793 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134793 SCANS=5069 98.095894 18.972 112.111687 14.561 138.127151 20.392 140.143005 85.567001 173.527725 18.708 260.200439 20.927999 273.196411 11.497 274.205017 11.907 275.211121 15.403 276.195831 100.0 395.236847 15.179 441.241272 35.993 END IONS BEGIN IONS TITLE=CCMSLIB00010134794 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tirofiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 INCHIAUX=COKMIXFXJJXBQG-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134794 SCANS=5070 56.049213 25.615999 69.06958 16.323 82.064812 14.091 84.080383 33.280998 85.088303 14.343 98.0961 50.165001 112.111794 22.924 121.064476 14.524 126.127312 22.913 135.06723 19.096001 138.127045 17.742001 140.143066 100.0 276.195831 47.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010134801 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134801 SCANS=5077 50.015102 0.251 51.022881 1.846 52.030708 1.134 52.352856 0.52 53.038525 1.24 54.046333 0.671 55.79858 0.919 55.802002 1.147 56.049381 1.113 57.057266 1.428 63.0228 0.985 64.030579 1.383 65.038445 9.741 77.038399 2.587 78.046234 20.202 79.054047 4.238 80.049286 0.516 91.054024 0.325 92.02549 8.876 92.03688 0.268 92.049294 1.309 93.033318 0.829 94.065048 0.328 95.048973 15.536 104.049286 6.481 105.044548 2.416 105.057137 1.619 106.064957 7.483 107.048965 0.969 107.060196 2.587 108.056786 11.909 111.043884 1.411 117.057159 0.365 120.044228 2.368 120.068039 0.271 121.064629 0.521 122.072372 1.576 125.059486 7.305 132.080612 1.46 133.076004 0.649 134.059875 10.421 135.055084 3.889 135.061584 0.363 135.067703 76.121002 135.072464 0.643 135.091766 0.729 136.075516 1.525 147.067642 0.45 148.06279 0.678 148.075592 1.271 149.083511 1.921 149.711548 0.546 149.713745 0.889 149.716034 2.192 149.71846 1.14 150.078598 4.955 150.091431 2.345 160.062958 0.691 162.091202 7.617 163.099106 3.741 164.106979 1.325 165.102112 3.176 166.086105 0.661 167.094147 0.559 173.515671 0.712 173.521484 0.792 173.523804 1.184 173.526672 1.037 173.531357 0.754 177.078476 1.571 177.101776 0.613 178.086243 20.389 182.117584 1.172 192.101791 11.858 193.096878 0.822 193.109634 100.0 193.113602 0.837 193.117615 0.554 193.119781 0.462 207.112762 1.585 208.120651 18.761999 209.050919 0.324 212.049484 0.614 214.065033 0.287 233.052017 3.861 246.083405 2.221 290.053345 2.521 320.063934 4.341 331.074677 0.701 334.078674 0.622 353.076477 1.398 354.085144 1.115 361.088837 1.007 362.097015 0.678 368.087708 0.332 371.151764 0.643 373.088684 1.534 375.105103 0.857 381.09549 7.331 382.104004 0.703 384.095184 1.74 389.117157 4.327 390.148163 0.633 393.096344 3.188 394.103607 1.366 395.111633 2.001 398.098724 0.888 403.15625 0.977 403.162781 1.039 405.172729 4.187 410.161102 1.676 416.208069 3.409 419.130768 1.632 421.125305 0.748 425.120514 0.568 427.162598 0.84 431.149811 0.509 439.137207 11.777 440.144165 4.627 442.187012 2.131 451.157257 7.435 456.139954 6.043 471.163239 28.040001 502.20517 52.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134802 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134802 SCANS=5078 52.352856 0.52 55.79858 0.919 55.802002 1.147 56.049381 1.113 57.057274 1.428 78.046364 0.713 106.064842 0.714 108.056839 1.548 120.044342 0.769 122.07235 1.576 132.080627 1.46 133.076004 0.649 134.060043 0.883 135.067764 69.156998 135.091766 0.729 136.075424 1.525 148.06279 0.678 148.075607 1.271 149.083557 1.921 150.078629 4.054 150.091599 2.345 160.062958 0.691 162.091232 7.617 163.099197 3.741 164.107056 1.325 165.102158 3.176 166.086105 0.661 167.094147 0.559 173.515671 0.712 173.522537 1.107 173.52684 1.037 173.531357 0.754 177.078476 1.571 177.101501 0.613 178.086258 20.389 182.117584 1.172 192.101868 11.858 193.109695 100.0 207.112869 1.585 208.120743 18.761999 233.052017 3.861 246.083405 2.221 290.053345 2.521 320.063934 4.341 331.074677 0.701 334.07901 0.622 353.076538 1.398 354.085144 1.115 362.097015 0.678 371.151764 0.643 373.088654 1.534 375.105103 0.857 381.09549 7.331 382.104004 0.703 384.095184 1.74 389.117157 4.327 390.148163 0.633 393.096466 3.188 394.103607 1.366 395.111633 2.001 398.098724 0.888 403.15625 0.977 403.162781 1.039 405.172729 4.187 410.161102 1.676 416.208069 3.409 419.130707 1.545 421.125305 0.748 425.120514 0.568 427.162598 0.84 431.149811 0.509 439.137329 11.777 440.144196 4.627 442.187012 2.131 451.157257 7.435 456.139954 6.043 471.163239 28.040001 502.20517 52.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134803 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134803 SCANS=5079 56.049381 1.61 57.057289 2.065 78.046364 1.03 106.064842 1.032 108.056839 2.238 120.044342 1.112 122.072327 2.279 132.080643 2.112 133.076004 0.938 134.060043 1.277 135.067749 100.0 135.091766 1.053 136.075424 2.206 148.06279 0.981 148.075607 1.838 149.083542 2.777 150.078629 5.862 150.091583 3.391 160.062958 1.0 162.091232 11.014 163.099213 5.409 164.107086 1.916 165.102158 4.592 166.086105 0.956 167.094147 0.808 173.515274 0.8 173.522537 1.601 177.078522 2.272 177.101501 0.887 178.086243 29.482 182.117599 1.272 192.101807 17.146999 193.109665 78.207001 207.112961 2.158 208.120697 27.129999 233.052017 5.583 246.083511 3.212 290.053406 3.646 320.063599 2.871 331.074677 1.013 334.07901 0.899 353.076385 2.021 354.085114 1.612 362.097015 0.98 371.151764 0.93 373.088654 2.218 375.105103 1.239 381.095398 10.601 382.104004 1.017 389.117096 6.257 390.148163 0.915 393.097626 2.804 394.102966 1.576 395.112152 1.802 398.099121 1.283 403.15625 1.413 405.173096 1.523 410.160797 1.723 419.130371 2.234 439.136902 17.030001 440.14386 2.55 451.156891 1.765 456.13913 1.394 471.162964 1.959 END IONS BEGIN IONS TITLE=CCMSLIB00010134804 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134804 SCANS=5080 55.79858 1.76 55.802002 2.197 173.531357 1.445 193.108994 1.093 416.207367 1.272 442.18634 1.241 471.163116 4.664 502.205139 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134805 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134805 SCANS=5081 52.352856 0.52 57.057232 0.547 122.07238 0.881 132.080566 0.511 135.067825 17.254 149.083588 1.102 150.091629 0.833 162.091202 2.435 163.099182 2.338 164.106995 0.632 173.515976 0.712 173.52684 1.037 177.0784 0.738 178.086319 9.539 182.117569 1.172 192.10199 5.32 193.109726 100.0 207.112793 1.585 208.120834 11.022 246.082932 0.507 290.053223 1.152 320.064087 4.341 353.076721 1.007 354.085205 1.043 381.095886 1.734 384.095184 1.74 389.117279 1.758 393.095764 3.188 394.104095 1.366 395.111328 2.001 398.098175 0.638 403.162781 1.039 405.172638 4.187 410.161316 1.676 416.208221 3.409 419.131256 0.929 421.125305 0.748 425.120514 0.568 427.162598 0.84 431.149811 0.509 439.137756 11.466 440.144318 4.627 442.187225 2.131 451.157318 7.435 456.140076 6.043 471.163269 28.040001 502.206268 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010134806 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134806 SCANS=5082 56.049381 1.61 57.057289 2.065 78.046364 1.03 106.064842 1.032 108.056839 2.238 120.044342 1.112 122.072327 2.279 132.080643 2.112 133.076004 0.938 134.060043 1.277 135.067764 100.0 135.091766 1.053 136.075424 2.206 148.06279 0.981 148.075607 1.838 149.083542 2.777 150.078629 5.862 150.091583 3.391 160.062958 1.0 162.091232 11.014 163.099213 5.409 164.107086 1.916 165.102158 4.592 166.086105 0.956 167.094147 0.808 173.522537 1.601 177.078522 2.272 177.101501 0.887 178.086243 29.482 182.117599 1.272 192.101837 17.146999 193.10968 78.207001 207.112961 2.158 208.120682 27.129999 233.052017 5.583 246.083511 3.212 290.053406 3.646 320.063599 2.871 331.074677 1.013 334.07901 0.899 353.076385 2.021 354.085114 1.612 362.097015 0.98 371.151764 0.93 373.088654 2.218 375.105103 1.239 381.095398 10.601 382.104004 1.017 389.117096 6.257 390.148163 0.915 393.097626 2.804 394.102966 1.576 395.112152 1.802 398.099121 1.283 403.15625 1.413 405.173096 1.523 410.160797 1.723 419.130371 2.234 439.136902 17.030001 440.14386 2.55 451.156891 1.765 456.13913 1.394 471.162964 1.959 END IONS BEGIN IONS TITLE=CCMSLIB00010134807 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134807 SCANS=5083 55.79858 1.76 55.802002 2.197 173.531754 1.041 193.108994 1.093 416.207367 1.272 442.18634 1.241 471.163116 4.664 502.205048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134808 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134808 SCANS=5084 52.352856 0.52 57.057232 0.547 122.07238 0.881 132.080566 0.511 135.067841 17.254 149.083588 1.102 150.091629 0.833 162.091202 2.435 163.099182 2.338 164.106995 0.632 173.52684 1.037 177.0784 0.738 178.086319 9.539 182.117569 1.172 192.10199 5.32 193.109741 100.0 207.112793 1.585 208.120834 11.022 246.082932 0.507 290.053223 1.152 320.064087 4.341 353.076721 1.007 354.085205 1.043 381.095886 1.734 384.095184 1.74 389.117279 1.758 393.095764 3.188 394.104095 1.366 395.111328 2.001 398.098175 0.638 403.162781 1.039 405.172638 4.187 410.161316 1.676 416.208221 3.409 419.131256 0.929 421.125305 0.748 425.120514 0.568 427.162598 0.84 431.149811 0.509 439.137756 11.466 440.144318 4.627 442.187225 2.131 451.157318 7.435 456.140076 6.043 471.163269 28.040001 502.206268 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010134809 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134809 SCANS=5085 41.038582 0.491 42.033794 1.429 44.04937 12.013 53.038406 0.946 55.054073 1.415 56.049202 0.794 57.470959 1.7 57.47467 2.273 58.064926 36.013 58.070007 0.963 68.036774 0.314 68.049294 0.781 69.044571 3.67 69.069595 2.239 70.064865 7.266 79.017685 0.363 79.053902 8.806 80.049278 0.598 81.04451 0.476 81.06955 20.091999 82.064835 4.051 83.060028 2.345 83.072708 0.86 84.080406 89.760002 84.086113 1.796 84.089439 1.811 86.096069 0.622 92.049286 0.524 96.080414 2.462 97.075867 2.396 97.088448 0.783 98.096085 8.842 100.111717 4.224 104.049232 0.849 106.028572 0.413 107.01265 0.648 107.060287 0.322 110.096054 5.841 111.103943 2.11 112.111816 51.904999 112.115387 0.678 112.119919 0.857 112.125076 0.615 117.044441 0.828 119.060127 0.441 120.04425 0.559 124.111633 0.755 125.107208 0.663 127.122566 2.597 128.049133 0.48 129.044495 0.371 129.13829 4.098 130.052399 0.505 131.06015 1.168 132.04425 0.466 134.023514 0.334 143.047821 0.449 143.060059 0.491 144.067764 0.324 145.039398 0.98 148.086716 0.423 149.699509 0.38 149.704788 0.66 149.707642 0.693 149.7117 0.693 149.713486 1.285 149.716293 1.917 149.719284 0.752 149.724274 0.674 149.729721 0.383 149.732574 0.36 154.060837 1.27 155.060135 1.489 156.055405 0.529 156.067947 0.334 157.06311 1.109 158.047089 0.88 158.071091 1.141 159.055008 0.971 164.08168 0.725 166.097397 10.297 169.075653 0.55 170.071167 0.758 171.078949 1.331 173.034378 0.356 173.516861 0.877 173.520798 1.278 173.522049 0.837 173.524231 1.397 173.526718 1.288 173.531143 0.659 182.071075 0.31 183.05513 1.902 183.066376 0.537 183.091705 0.342 184.050385 0.57 184.074356 0.388 184.107925 2.529 185.058319 0.446 185.08194 0.421 186.065994 1.42 191.084488 2.64 197.07048 0.464 197.081909 1.532 198.065948 0.686 198.089798 1.65 199.073792 0.711 200.069092 0.31 200.081635 0.54 200.117905 0.387 210.102203 0.362 211.050125 1.572 211.061279 3.175 212.069138 1.964 213.076996 1.314 214.085007 0.37 216.105164 0.667 224.081604 0.43 225.076965 8.638 226.084747 3.295 227.092529 1.369 227.129059 0.68 228.112854 0.337 238.097397 1.01 239.05629 2.006 239.092529 1.046 240.064056 0.448 240.100433 0.907 241.071869 1.227 243.1241 0.362 253.071716 4.819 254.079605 6.318 254.116409 0.318 255.087341 1.848 255.090042 0.93 255.12381 24.195999 256.095886 1.417 256.107941 0.677 267.087555 0.371 267.123627 1.448 268.095428 0.312 269.10257 0.783 269.13913 0.862 270.074371 0.547 271.118683 0.64 278.116119 1.831 282.111023 0.914 283.10022 0.479 283.118896 89.150002 283.133484 0.331 283.137024 0.604 283.191864 0.654 284.126617 3.889 285.134857 1.138 296.126801 2.71 297.134979 3.863 299.113892 33.006001 299.145477 0.583 310.14151 0.991 310.144745 0.653 313.12973 1.346 325.16571 24.653 326.173584 4.488 347.080139 0.667 364.106812 1.45 432.169098 0.77 517.258362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134810 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134810 SCANS=5086 42.033741 1.429 44.049355 12.013 53.038357 0.946 55.05402 1.415 56.049126 0.794 57.470959 1.7 57.47467 2.273 58.064877 36.013 58.070007 0.963 69.06958 2.239 70.064812 7.266 79.053879 8.806 81.069534 20.091999 82.064812 4.051 83.060028 2.345 83.072678 0.86 84.080406 89.760002 84.086113 1.796 84.089439 1.811 86.096069 0.622 96.080414 2.462 97.088448 0.783 98.096085 8.842 100.111717 4.224 110.096031 5.841 111.103897 2.11 112.111732 51.807999 112.119919 0.857 112.125076 0.615 124.111633 0.755 125.107208 0.663 127.122566 2.597 129.13829 4.098 149.712021 0.602 164.08168 0.725 166.097366 2.357 173.516861 0.877 173.52002 1.278 173.526688 1.288 173.531143 0.659 191.084488 2.64 216.105164 0.667 226.084351 0.651 227.092346 0.804 241.071838 0.812 254.079987 1.909 255.090042 0.93 255.123871 12.086 256.096741 1.002 267.123627 1.448 269.10257 0.783 269.13913 0.862 278.116211 1.831 282.111237 0.914 283.11908 89.150002 283.191864 0.654 284.126648 3.889 285.134857 1.138 296.126801 2.71 297.134979 3.863 299.113922 33.006001 299.145477 0.583 310.14151 0.991 310.144745 0.653 313.12973 1.346 325.165741 24.653 326.173645 4.488 347.080139 0.667 364.106812 1.45 432.169098 0.77 517.258362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134811 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134811 SCANS=5087 42.033741 1.592 44.049355 13.383 53.038357 1.054 55.05402 1.577 56.049126 0.885 58.064877 40.120998 58.070007 1.073 69.06958 2.495 70.064812 8.095 79.053879 9.81 81.069534 22.384001 82.064812 4.513 83.060028 2.612 83.072678 0.958 84.080406 100.0 84.086113 2.001 84.089439 2.018 86.096069 0.693 96.080414 2.743 97.088448 0.872 98.096085 9.85 100.111717 4.706 110.096031 6.507 111.103897 2.351 112.11174 57.717999 112.119919 0.954 112.125076 0.685 124.111633 0.841 125.107208 0.739 127.122566 2.893 129.13829 4.566 164.08168 0.808 166.097366 2.626 173.516861 0.978 173.520355 1.424 173.527054 1.435 173.531143 0.734 191.084488 2.941 226.084351 0.726 227.092346 0.896 241.071838 0.905 254.079987 2.127 255.090042 1.036 255.123871 13.465 256.096741 1.116 267.123627 1.613 269.10257 0.872 269.13913 0.96 278.116211 2.04 282.111237 1.018 283.11908 99.32 283.191864 0.728 284.126648 4.333 285.134857 1.268 296.126801 3.02 297.134979 4.303 299.113922 36.771999 299.145477 0.649 310.14151 1.105 310.144745 0.727 313.12973 1.499 325.165741 27.465 326.173645 5.0 347.080139 0.743 364.106812 1.616 432.169098 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010134812 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134812 SCANS=5088 57.470959 1.7 57.47467 2.273 112.111305 1.137 149.712021 0.602 173.519653 1.136 173.526306 1.273 216.105164 0.667 517.258362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134813 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134813 SCANS=5089 42.033703 1.479 44.04929 12.157 53.038261 0.97 55.053883 1.224 56.049126 0.891 58.064808 35.268002 58.068344 0.791 58.070007 1.081 69.069473 2.512 70.064743 8.151 79.05378 9.052 81.06945 22.537001 82.064697 3.253 83.059952 2.63 83.072586 0.895 84.080315 95.706001 84.086273 2.014 84.08934 2.032 86.096069 0.698 96.080299 2.762 97.088448 0.878 98.095978 9.541 100.11161 3.796 110.095947 5.804 111.103706 2.367 112.111626 55.474998 112.120293 0.961 112.125076 0.689 124.111633 0.847 125.107277 0.689 127.122459 2.822 129.138214 4.597 164.08168 0.813 166.097031 2.272 173.516861 0.984 191.084198 2.961 227.092346 0.902 241.071793 0.911 254.080124 2.141 255.089142 1.043 255.123718 13.557 256.096619 0.988 267.123779 1.624 269.102386 0.878 269.139282 0.884 278.115662 2.054 282.110779 0.999 283.118896 100.0 283.191864 0.733 284.126465 4.363 285.134521 1.277 296.126892 3.04 297.134705 4.236 299.113739 37.022999 299.145477 0.654 310.14151 1.112 313.130096 1.51 325.165527 27.653 326.173462 5.034 347.080139 0.748 364.10675 1.627 432.170105 0.863 END IONS BEGIN IONS TITLE=CCMSLIB00010134814 PEPMASS=517.259 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=MCE-DRUG NAME=Udenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1 INCHI=InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) INCHIAUX=IYFNEFQTYQPVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134814 SCANS=5090 57.470959 1.7 57.47467 2.273 112.111305 1.137 173.526306 1.273 216.105164 0.667 517.258362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134815 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134815 SCANS=5091 41.038609 1.37 42.033833 1.386 43.01786 0.314 44.049469 0.926 50.015064 0.164 51.022869 1.335 53.002079 0.177 53.038525 0.596 54.025249 0.215 55.017757 0.56 55.05415 3.659 56.049412 0.345 57.033409 0.38 57.057236 1.149 57.069778 0.797 57.582897 0.232 57.590206 0.467 57.593872 0.321 58.065014 5.9 59.068344 0.733 63.022766 0.854 65.038445 2.22 67.041512 0.3 67.054077 18.687 67.056137 0.204 68.049332 7.043 69.033386 0.371 69.069687 2.899 70.064972 1.761 71.048996 0.815 71.068283 0.261 73.064842 0.21 74.014915 0.177 75.022736 0.184 76.030579 0.239 77.038437 0.426 78.046219 0.552 79.054024 5.344 80.049347 0.235 80.057304 0.335 81.057175 0.131 81.069656 16.499001 81.074677 0.19 82.064964 4.998 82.073112 0.915 83.048912 0.882 83.060257 0.412 83.0728 3.652 83.085335 1.51 84.080582 13.583 84.085815 0.18 85.06459 0.414 85.078171 0.228 85.083946 2.917 87.022743 0.148 89.038376 1.111 91.054062 2.589 93.057076 0.144 93.069695 7.452 94.064941 0.681 95.048958 1.567 95.072975 0.508 95.085327 8.46 96.080627 3.116 97.010567 0.099 97.064659 1.475 97.08847 0.108 97.10099 1.633 98.014908 0.159 98.096252 1.599 99.043884 1.953 99.0802 0.21 99.099625 0.304 100.111847 0.986 101.115273 0.244 102.046211 0.894 103.05397 0.356 104.061874 0.223 105.044495 0.254 105.069687 6.135 107.049049 0.212 107.085312 8.245 107.094193 0.181 108.080574 0.322 109.064674 1.993 109.088448 0.389 109.092506 0.179 109.10096 4.814 110.096245 0.894 111.080353 1.123 111.099487 0.173 112.111877 12.426 113.059715 0.308 113.106819 0.181 113.115356 4.216 115.054039 5.009 116.061836 0.108 117.069786 1.116 118.077461 0.359 119.085373 10.12 121.064606 1.812 121.090981 0.188 121.100983 7.422 121.111534 0.202 122.09623 0.233 123.080254 1.908 123.116631 2.006 124.090378 0.348 124.106422 0.151 124.11187 63.679001 124.115761 0.483 124.118614 0.169 124.13295 0.478 124.139297 0.196 125.095894 1.291 125.119705 0.505 126.046188 0.457 127.054001 0.259 127.122795 0.647 128.06189 3.162 129.06958 0.709 129.138474 1.742 130.077438 0.102 130.142075 0.509 131.085388 3.563 133.064514 0.299 133.101013 8.707 135.080292 2.177 135.105896 0.193 135.116714 2.917 137.096024 1.178 137.132446 1.0 139.054001 0.149 139.075012 0.228 139.111725 0.509 141.069748 1.552 141.091232 0.219 142.07756 0.398 143.085434 2.068 144.09314 0.246 145.101044 5.999 147.080368 1.242 147.116684 5.934 147.130402 0.219 149.096008 5.768 149.110046 0.197 149.132339 2.913 149.713058 0.161 149.715912 0.442 151.111694 0.74 151.148178 0.265 152.061768 0.106 155.085358 1.095 156.083893 3.517 157.09166 0.178 157.100967 3.143 158.108826 0.314 159.080261 0.396 159.116638 5.708 161.095978 1.828 161.132324 4.11 163.05394 0.35 163.111557 18.333 163.128098 0.213 163.147781 1.772 164.061859 0.272 165.069733 1.373 165.090607 0.294 165.127243 1.376 168.092896 0.258 169.101135 1.694 170.109299 0.294 171.11676 2.926 172.124924 0.192 173.096146 0.757 173.132523 4.414 173.515854 0.264 173.521286 0.454 173.524063 0.442 173.526627 0.17 173.533661 0.216 175.111801 4.249 175.148117 4.427 177.110138 0.194 177.12735 5.529 177.163666 0.641 179.142944 0.595 182.109177 0.357 183.11676 1.581 184.124634 0.216 185.132431 2.9 187.111572 0.779 187.147995 3.729 189.127304 2.063 189.163513 0.99 191.084839 1.665 191.143036 1.384 192.087784 0.673 193.121994 0.623 193.158325 0.459 195.117584 0.157 196.124725 0.311 197.132309 2.019 198.140503 0.157 199.148071 1.691 201.127487 0.635 201.163513 2.497 203.14296 2.915 203.179306 0.839 205.122345 0.318 205.158875 1.077 207.138016 0.211 209.132477 0.174 211.148193 2.463 212.155716 0.234 213.163666 1.211 215.143036 1.451 215.179596 1.316 216.055878 0.554 216.066986 0.372 216.092972 0.36 216.095322 0.251 216.105209 100.0 216.11499 0.273 216.117599 0.362 216.120773 0.176 216.154083 0.63 216.181595 0.184 217.158783 1.04 219.175262 0.254 221.153763 1.549 223.14798 0.179 223.1698 0.186 225.163788 1.154 227.179443 2.541 229.158707 1.267 229.195129 1.594 231.174484 0.413 233.153488 0.751 233.19043 0.295 235.16925 0.569 239.179581 0.47 241.194977 0.701 243.174332 0.371 243.21048 0.459 245.189896 5.715 247.169708 0.225 247.2052 0.235 255.088135 0.165 255.124146 0.831 256.12735 1.034 257.190277 0.305 257.226166 1.516 259.206238 0.21 267.21051 2.626 268.126831 0.173 275.23642 0.453 279.119995 0.181 283.119171 5.73 284.12204 8.257 284.161072 0.171 285.129913 0.307 285.221313 6.254 297.13147 0.336 298.137909 0.364 299.1138 1.748 300.117035 2.7 303.23175 3.511 325.165863 1.43 326.168884 3.253 327.176422 0.315 348.082336 0.211 365.109528 0.221 419.158752 0.26 433.170776 0.187 475.219116 0.313 518.257996 8.509 518.329651 16.304001 518.339478 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134816 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134816 SCANS=5092 41.038818 0.177 43.01786 0.314 44.049473 0.885 53.002079 0.177 53.038528 0.596 54.024593 0.215 55.017761 0.56 55.054146 3.659 56.049488 0.176 57.033409 0.38 57.069778 0.797 57.582897 0.232 57.590206 0.467 57.593872 0.321 58.065014 5.9 59.068344 0.733 65.038445 0.442 67.054054 4.968 68.049469 0.262 69.033386 0.371 69.069687 2.899 70.064957 1.527 71.048996 0.815 71.068283 0.261 73.064842 0.21 77.038719 0.244 79.054001 5.344 80.057304 0.335 81.069656 16.499001 81.074677 0.19 82.064949 1.466 82.073112 0.915 83.048912 0.882 83.060257 0.412 83.072922 0.664 83.085335 1.51 84.080582 13.583 84.085815 0.18 85.06459 0.414 85.078171 0.228 85.083946 2.917 91.054108 2.589 93.069656 7.452 95.048927 1.169 95.074081 0.191 95.085312 8.46 96.08065 1.219 97.064659 1.475 97.10099 1.633 98.096237 1.599 99.043884 1.953 99.0802 0.21 99.099625 0.304 100.111847 0.986 101.115273 0.244 103.053818 0.165 105.044357 0.2 105.069695 6.135 107.049049 0.212 107.085304 8.245 107.094193 0.181 109.064674 1.993 109.092506 0.179 109.10096 4.814 110.096252 0.894 111.080376 1.123 111.099548 0.173 112.111893 12.426 113.059715 0.308 113.106819 0.181 113.115364 4.216 117.069847 1.116 119.085381 10.12 121.064606 1.812 121.090981 0.188 121.10099 7.422 121.111534 0.202 123.080254 1.908 123.116631 2.006 124.090378 0.348 124.111877 63.679001 124.13295 0.478 124.139297 0.196 125.095894 1.291 125.119743 0.306 127.122795 0.647 128.062531 0.254 129.069565 0.709 129.138474 1.742 130.142075 0.509 131.085388 3.563 133.064362 0.299 133.101028 8.707 135.080292 2.177 135.105896 0.193 135.11673 2.917 137.096024 1.178 137.132446 1.0 139.075012 0.228 139.111725 0.509 141.069977 0.204 141.091232 0.219 142.07756 0.398 143.085434 2.068 144.09314 0.246 145.101044 5.999 147.080368 1.242 147.116684 5.934 147.130402 0.219 149.096008 5.768 149.110046 0.197 149.132339 2.913 151.111694 0.74 151.148178 0.265 155.085358 1.095 156.083878 3.517 157.100967 3.143 158.108826 0.314 159.080261 0.396 159.116638 5.708 161.095978 1.828 161.132324 4.11 163.111557 18.333 163.128098 0.213 163.147736 1.772 165.090607 0.294 165.127243 1.376 168.092896 0.258 169.101135 1.694 170.109299 0.294 171.11676 2.926 172.124924 0.192 173.096146 0.757 173.132523 4.414 173.515854 0.264 173.521027 0.454 173.533661 0.216 175.111801 4.249 175.148117 4.427 177.110138 0.194 177.12735 5.529 177.163666 0.641 179.142944 0.595 182.109177 0.357 183.11676 1.581 184.124634 0.216 185.132431 2.9 187.111572 0.779 187.147995 3.729 189.127304 2.063 189.163513 0.99 191.084839 1.665 191.143036 1.384 192.087784 0.673 193.121994 0.623 193.158325 0.459 195.117584 0.157 196.124725 0.311 197.132309 2.019 198.140503 0.157 199.148071 1.691 201.127487 0.635 201.163513 2.497 203.14296 2.915 203.179306 0.839 205.122345 0.318 205.158875 1.077 207.138016 0.211 209.132477 0.174 211.148193 2.463 212.155716 0.234 213.163666 1.211 215.143051 1.451 215.179688 1.316 216.055878 0.554 216.066986 0.372 216.105194 100.0 216.154083 0.63 216.181595 0.184 217.158783 1.04 219.175262 0.254 221.153763 1.549 223.14798 0.179 223.1698 0.186 225.163788 1.154 227.179443 2.541 229.158707 1.267 229.195129 1.594 231.174484 0.413 233.153488 0.751 233.19043 0.295 235.16925 0.569 239.179581 0.47 241.194977 0.701 243.174332 0.371 243.21048 0.459 245.189896 5.715 247.169708 0.225 247.2052 0.235 255.088135 0.165 255.124146 0.831 256.12735 1.034 257.190277 0.305 257.226166 1.516 259.206238 0.21 267.21051 2.626 268.126831 0.173 275.23642 0.453 279.119995 0.181 283.119171 5.73 284.12204 8.257 284.161072 0.171 285.129913 0.307 285.221313 6.254 297.13147 0.336 298.137909 0.364 299.1138 1.748 300.117035 2.7 303.23175 3.511 325.165863 1.43 326.168884 3.253 327.176422 0.315 348.082336 0.211 365.109528 0.221 419.158752 0.26 433.170776 0.187 475.219116 0.313 518.257996 8.509 518.329651 16.304001 518.339478 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134817 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134817 SCANS=5093 41.038818 0.279 43.01786 0.493 44.049458 1.39 53.002079 0.277 53.038544 0.937 55.017723 0.879 55.054127 5.746 56.049488 0.276 57.033405 0.596 57.069782 1.252 58.064995 9.265 59.068336 1.151 65.038445 0.694 67.054031 7.802 68.049469 0.412 69.033295 0.582 69.069664 4.552 70.064941 2.399 71.048958 1.28 71.068283 0.411 77.038719 0.383 79.053978 8.392 80.057304 0.526 81.069641 25.909 81.074677 0.299 82.064934 2.302 82.073112 1.436 83.048859 1.385 83.060257 0.647 83.072876 1.042 83.08532 2.339 84.080559 21.33 84.085815 0.283 85.064514 0.527 85.07814 0.358 85.083939 4.581 91.05407 4.066 93.069641 11.703 95.048935 1.836 95.074081 0.3 95.085274 13.286 96.080612 1.915 97.064621 2.316 97.101028 1.327 98.096184 2.511 99.043884 1.822 99.080124 0.297 99.099525 0.451 100.111763 0.778 103.053818 0.259 105.044357 0.314 105.069679 9.634 107.049049 0.332 107.085297 12.948 107.094193 0.284 109.064659 3.13 109.092506 0.282 109.100945 7.561 110.096214 1.403 111.080376 1.764 111.099548 0.271 112.111885 11.593 113.059769 0.358 113.115349 3.801 117.069862 1.752 119.085358 15.892 121.064621 2.846 121.091057 0.295 121.100967 11.655 121.111534 0.317 123.080215 2.996 123.116638 2.345 124.090378 0.547 124.111862 100.0 124.132843 0.751 124.139297 0.308 125.095863 1.746 125.119743 0.481 127.12281 0.669 128.062531 0.4 129.069489 1.113 129.138504 0.851 130.141922 0.258 131.085358 5.596 133.064362 0.47 133.101013 13.674 135.0802 3.419 135.11673 4.581 137.096024 1.849 137.132294 0.719 139.075378 0.336 139.112167 0.329 141.069977 0.32 142.07756 0.625 143.085388 3.247 144.09314 0.386 145.101028 9.421 147.080368 1.95 147.116684 9.319 149.095993 9.058 149.132355 3.167 151.111877 0.759 155.085449 1.72 156.083847 5.523 157.100998 4.936 158.108826 0.493 159.080246 0.622 159.116669 8.964 161.096054 2.871 161.13237 5.661 163.111572 19.584999 163.128098 0.334 163.147644 1.341 165.090881 0.249 165.127335 1.317 168.092896 0.405 169.101212 2.661 170.109299 0.462 171.116776 4.441 172.124924 0.302 173.096283 0.86 173.132568 6.157 173.515839 0.414 173.520721 0.595 173.533798 0.309 175.111862 4.536 175.148117 4.634 177.110138 0.304 177.127396 5.154 177.163193 0.36 179.142883 0.55 182.109177 0.56 183.11676 2.483 184.124634 0.34 185.132523 3.384 187.111435 1.101 187.147995 3.749 189.127289 1.636 189.163498 0.897 191.085663 0.346 191.143066 1.379 193.158127 0.376 195.117584 0.247 196.125015 0.488 197.132355 2.455 198.140503 0.247 199.148148 1.894 201.127487 0.609 201.163651 1.966 203.143158 1.766 203.179321 0.371 205.159088 0.552 209.132477 0.273 211.148361 2.028 212.155716 0.368 213.163834 0.908 215.143127 0.982 215.179779 0.577 216.105286 74.319 216.15329 0.502 217.159149 0.504 221.154434 0.403 223.14798 0.281 225.163925 0.704 227.179398 1.287 229.158585 0.356 229.19545 0.937 239.179764 0.285 243.175156 0.261 245.189468 0.348 255.088135 0.26 255.124146 1.306 256.12735 1.624 257.190247 0.255 267.210663 0.529 268.126831 0.272 279.119995 0.284 283.119232 8.999 284.122131 12.967 284.161072 0.269 285.129913 0.483 285.220032 0.268 297.13147 0.527 298.137909 0.572 299.113953 2.746 300.117188 4.239 325.166229 1.588 326.169189 3.53 327.175964 0.494 365.109528 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010134818 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134818 SCANS=5094 54.024651 0.24 57.582897 0.264 57.590206 0.532 57.593872 0.365 81.069664 0.564 95.085358 1.099 97.101097 0.285 99.043861 0.331 107.085403 0.348 109.10096 0.65 119.085609 0.509 121.101013 0.534 123.116615 0.343 124.112022 2.242 133.101013 0.588 135.11673 0.384 145.101288 0.352 147.08049 0.276 147.116791 0.724 149.096283 0.538 149.13237 0.529 156.083954 0.371 157.100677 0.239 159.116684 0.636 161.095932 0.316 161.13237 0.585 163.111557 3.403 163.147614 0.635 165.127335 0.315 171.116547 0.515 173.132416 0.724 173.514923 0.258 173.521271 0.517 175.111618 0.819 175.148193 0.861 177.12735 1.27 185.132355 0.273 187.148163 0.531 189.12764 0.438 189.163193 0.28 191.14325 0.291 193.121857 0.263 193.158218 0.249 197.132034 0.315 199.148682 0.282 201.127457 0.246 201.163544 0.496 203.142822 0.749 203.17955 0.244 205.159042 0.319 211.148087 0.635 215.14299 0.515 215.179703 0.55 216.055878 0.631 216.066986 0.424 216.105179 100.0 216.154327 0.627 217.159073 0.462 221.153687 1.607 225.164169 0.269 227.17955 1.232 229.158646 0.588 229.195007 1.22 231.174973 0.255 233.153595 0.855 233.19043 0.336 235.169083 0.649 241.195145 0.405 243.173477 0.243 245.18988 6.508 247.204681 0.237 257.226013 1.726 259.206238 0.239 267.210419 2.991 275.23642 0.516 285.221375 7.122 303.231812 3.999 518.257568 9.69 518.329651 18.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010134819 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134819 SCANS=5095 44.0495 0.535 53.03849 0.212 54.02454 0.215 55.017872 0.201 55.05418 1.89 57.033417 0.254 57.069771 0.561 58.065048 3.115 59.068359 0.348 67.054138 1.506 69.033585 0.181 69.069725 1.982 70.065002 0.69 71.049034 0.695 73.064842 0.21 79.054062 2.154 81.069679 13.578 82.065033 0.225 82.073112 0.642 83.048973 0.713 83.060249 0.325 83.073105 0.182 83.08535 1.51 84.08062 9.314 85.064659 0.414 85.078209 0.213 85.083954 1.974 91.054276 0.663 93.06971 2.978 95.04892 0.372 95.08535 6.85 96.080772 0.427 97.064705 1.129 97.10096 1.633 98.096321 1.179 99.043892 1.953 99.080276 0.21 99.099724 0.304 100.111893 0.986 101.115273 0.244 105.069733 2.82 107.085304 4.974 109.06469 1.731 109.100983 4.793 110.096306 0.561 111.080383 0.995 112.1119 12.426 113.059669 0.308 113.106819 0.181 113.115372 4.216 117.069809 0.497 119.085403 5.784 121.064552 0.642 121.090904 0.179 121.101028 5.327 123.080292 1.616 123.116631 2.006 124.111893 32.120998 124.133141 0.276 125.095917 1.291 127.122787 0.647 129.069824 0.223 129.138458 1.742 130.14212 0.509 131.085464 1.752 133.101044 7.097 135.080399 1.779 135.105896 0.193 135.116714 2.874 137.096039 1.121 137.132507 1.0 139.074661 0.228 139.111542 0.509 141.091232 0.219 143.085495 1.08 145.101074 4.064 147.080353 1.148 147.116684 5.727 147.130402 0.219 149.096008 5.478 149.110046 0.197 149.132309 2.913 151.111572 0.74 151.148178 0.265 155.085205 0.612 156.083908 2.169 157.100952 2.11 159.080276 0.358 159.116608 4.89 161.095886 1.826 161.132294 4.11 163.111542 18.333 163.147827 1.772 165.090454 0.294 165.127167 1.376 169.101028 1.472 171.116791 2.926 173.096054 0.757 173.132507 4.414 173.5168 0.224 173.533539 0.216 175.111786 4.249 175.148102 4.427 177.127335 5.529 177.163834 0.641 179.142975 0.595 183.11676 1.42 185.13237 2.9 187.111694 0.779 187.147964 3.729 189.127243 2.063 189.163605 0.99 191.084732 1.665 191.142975 1.384 192.087784 0.673 193.122055 0.623 193.158478 0.459 196.124252 0.199 197.132324 2.019 199.147934 1.691 201.127502 0.635 201.163452 2.497 203.142914 2.915 203.17923 0.839 205.122345 0.318 205.158768 1.077 207.138016 0.211 211.148132 2.463 213.163589 1.211 215.143036 1.451 215.179657 1.316 216.105164 100.0 216.154282 0.63 216.181595 0.184 217.158554 1.04 219.175262 0.254 221.153717 1.549 223.1698 0.186 225.163666 1.154 227.179428 2.541 229.158752 1.267 229.195084 1.594 231.174225 0.413 233.153351 0.623 235.16951 0.388 239.17952 0.47 241.194885 0.701 243.174454 0.371 243.21048 0.459 245.189941 2.397 247.169708 0.225 247.205658 0.235 257.190277 0.305 257.226349 1.074 267.210602 2.356 283.119019 1.983 284.121735 2.436 285.221252 1.944 299.113495 0.838 300.116547 0.936 303.230988 0.319 325.165619 1.43 326.168701 3.253 327.176971 0.251 348.082336 0.211 419.158752 0.26 433.170776 0.187 475.219116 0.313 518.259766 2.309 518.339478 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134820 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134820 SCANS=5096 41.038818 0.279 43.01786 0.493 44.049458 1.39 53.002079 0.277 53.038544 0.937 55.017723 0.879 55.054146 5.746 56.049488 0.276 57.033405 0.596 57.069782 1.252 58.064999 9.265 59.068336 1.151 65.038445 0.694 67.054054 7.802 68.049469 0.412 69.033295 0.582 69.069687 4.552 70.064941 2.399 71.048958 1.28 71.068283 0.411 77.038719 0.383 79.054001 8.392 80.057304 0.526 81.069656 25.909 81.074677 0.299 82.064934 2.302 82.073112 1.436 83.048859 1.385 83.060257 0.647 83.072876 1.042 83.08532 2.339 84.080574 21.33 84.085815 0.283 85.064514 0.527 85.07814 0.358 85.083939 4.581 91.054085 4.066 93.069664 11.703 95.048935 1.836 95.074081 0.3 95.085297 13.286 96.080612 1.915 97.064621 2.316 97.101028 1.327 98.096191 2.511 99.043884 1.822 99.080124 0.297 99.099525 0.451 100.111763 0.778 103.053818 0.259 105.044357 0.314 105.069702 9.634 107.049049 0.332 107.085312 12.948 107.094193 0.284 109.064629 3.13 109.092506 0.282 109.100967 7.561 110.096214 1.403 111.080376 1.764 111.099548 0.271 112.1119 11.593 113.059769 0.358 113.115349 3.801 117.069862 1.752 119.085365 15.892 121.064606 2.846 121.091057 0.295 121.10099 11.655 121.111534 0.317 123.080193 2.996 123.116623 2.345 124.090378 0.547 124.111885 100.0 124.132843 0.751 124.139297 0.308 125.095863 1.746 125.119743 0.481 127.12281 0.669 128.062531 0.4 129.069489 1.113 129.138504 0.851 130.141922 0.258 131.085373 5.596 133.064362 0.47 133.101044 13.674 135.080231 3.419 135.11676 4.581 137.096024 1.849 137.132294 0.719 139.075378 0.336 139.112167 0.329 141.069977 0.32 142.07756 0.625 143.085419 3.247 144.09314 0.386 145.101044 9.421 147.080368 1.95 147.116714 9.319 149.095993 9.058 149.132339 3.167 151.111877 0.759 155.085449 1.72 156.083878 5.523 157.100983 4.936 158.108826 0.493 159.080246 0.622 159.116653 8.964 161.096054 2.871 161.132355 5.661 163.111588 19.584999 163.128098 0.334 163.147644 1.341 165.090881 0.249 165.127258 1.317 168.092896 0.405 169.101181 2.661 170.109299 0.462 171.11676 4.441 172.124924 0.302 173.096283 0.86 173.132568 6.157 173.515839 0.414 173.533798 0.309 175.111862 4.536 175.148117 4.634 177.110138 0.304 177.127441 5.154 177.163193 0.36 179.142883 0.55 182.109177 0.56 183.11676 2.483 184.124634 0.34 185.132477 3.384 187.111435 1.101 187.147995 3.749 189.127289 1.636 189.163498 0.897 191.085663 0.346 191.143066 1.379 193.158127 0.376 195.117584 0.247 196.125015 0.488 197.132355 2.455 198.140503 0.247 199.148148 1.894 201.127487 0.609 201.163651 1.966 203.143158 1.766 203.179321 0.371 205.159088 0.552 209.132477 0.273 211.148361 2.028 212.155716 0.368 213.163834 0.908 215.143127 0.982 215.179779 0.577 216.10527 74.319 216.15329 0.502 217.159149 0.504 221.154434 0.403 223.14798 0.281 225.163925 0.704 227.179398 1.287 229.158585 0.356 229.19545 0.937 239.179764 0.285 243.175156 0.261 245.189468 0.348 255.088135 0.26 255.124146 1.306 256.12735 1.624 257.190247 0.255 267.210663 0.529 268.126831 0.272 279.119995 0.284 283.119171 8.999 284.122101 12.967 284.161072 0.269 285.129913 0.483 285.220032 0.268 297.13147 0.527 298.137909 0.572 299.113953 2.746 300.117188 4.239 325.166229 1.588 326.169189 3.53 327.175964 0.494 365.109528 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010134821 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134821 SCANS=5097 54.024651 0.24 57.582897 0.264 57.590206 0.532 57.593872 0.365 81.069664 0.564 95.085358 1.099 97.101097 0.285 99.043861 0.331 107.085403 0.348 109.10096 0.65 119.085609 0.509 121.101013 0.534 123.116615 0.343 124.112038 2.242 133.101013 0.588 135.11673 0.384 145.101288 0.352 147.08049 0.276 147.116791 0.724 149.096283 0.538 149.13237 0.529 156.083954 0.371 157.100677 0.239 159.116684 0.636 161.095932 0.316 161.13237 0.585 163.111557 3.403 163.147614 0.635 165.127335 0.315 171.116547 0.515 173.132416 0.724 173.514923 0.258 175.111618 0.819 175.148193 0.861 177.12735 1.27 185.132355 0.273 187.148163 0.531 189.12764 0.438 189.163193 0.28 191.14325 0.291 193.121857 0.263 193.158218 0.249 197.132034 0.315 199.148682 0.282 201.127457 0.246 201.163544 0.496 203.142822 0.749 203.17955 0.244 205.159042 0.319 211.148087 0.635 215.14299 0.515 215.179703 0.55 216.055878 0.631 216.066986 0.424 216.105164 100.0 216.154327 0.627 217.159073 0.462 221.153687 1.607 225.164169 0.269 227.17955 1.232 229.158646 0.588 229.195007 1.22 231.174973 0.255 233.153595 0.855 233.19043 0.336 235.169083 0.649 241.195145 0.405 243.173477 0.243 245.18988 6.508 247.204681 0.237 257.226013 1.726 259.206238 0.239 267.210449 2.991 275.23642 0.516 285.221283 7.122 303.23172 3.999 518.257507 9.69 518.329346 18.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010134822 PEPMASS=518.33 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=MCE-DRUG NAME=Retapamulin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 INCHIAUX=STZYTFJPGGDRJD-NHUWBDDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134822 SCANS=5098 44.0495 0.535 53.03849 0.212 54.02454 0.215 55.017872 0.201 55.05418 1.89 57.033417 0.254 57.069771 0.561 58.065048 3.115 59.068359 0.348 67.054138 1.506 69.033585 0.181 69.069725 1.982 70.065002 0.69 71.049034 0.695 73.064842 0.21 79.0541 2.154 81.069702 13.578 82.065033 0.225 82.073112 0.642 83.048973 0.713 83.060249 0.325 83.073105 0.182 83.08535 1.51 84.080635 9.314 85.064659 0.414 85.078209 0.213 85.083954 1.974 91.054276 0.663 93.06974 2.978 95.04892 0.372 95.085358 6.85 96.080772 0.427 97.064705 1.129 97.100998 1.633 98.096321 1.179 99.043938 1.953 99.080276 0.21 99.099724 0.304 100.111893 0.986 101.115273 0.244 105.06974 2.82 107.085335 4.974 109.06469 1.731 109.101013 4.793 110.096306 0.561 111.080383 0.995 112.111908 12.426 113.059669 0.308 113.106819 0.181 113.115372 4.216 117.069809 0.497 119.085449 5.784 121.064552 0.642 121.090904 0.179 121.101044 5.327 123.080292 1.616 123.116638 2.006 124.111923 32.120998 124.133141 0.276 125.095917 1.291 127.122787 0.647 129.069824 0.223 129.138458 1.742 130.14212 0.509 131.08548 1.752 133.101074 7.097 135.080399 1.779 135.105896 0.193 135.116745 2.874 137.096039 1.121 137.132507 1.0 139.074661 0.228 139.111542 0.509 141.091232 0.219 143.085495 1.08 145.101089 4.064 147.080353 1.148 147.116714 5.727 147.130402 0.219 149.096024 5.478 149.110046 0.197 149.132355 2.913 151.111572 0.74 151.148178 0.265 155.085205 0.612 156.083923 2.169 157.100952 2.11 159.080276 0.358 159.116608 4.89 161.095871 1.826 161.132324 4.11 163.111542 18.333 163.147827 1.772 165.090454 0.294 165.127167 1.376 169.101074 1.472 171.11676 2.926 173.096054 0.757 173.132507 4.414 173.5168 0.224 173.533829 0.18 175.111771 4.249 175.148102 4.427 177.127335 5.529 177.163834 0.641 179.142975 0.595 183.11676 1.42 185.132355 2.9 187.111694 0.779 187.14798 3.729 189.127274 2.063 189.163605 0.99 191.084732 1.665 191.142975 1.384 192.087784 0.673 193.122055 0.623 193.158478 0.459 196.124252 0.199 197.132324 2.019 199.147934 1.691 201.127502 0.635 201.163544 2.497 203.142914 2.915 203.17923 0.839 205.122345 0.318 205.158768 1.077 207.138016 0.211 211.148102 2.463 213.163589 1.211 215.143036 1.451 215.179657 1.316 216.105148 100.0 216.154282 0.63 216.181595 0.184 217.158554 1.04 219.175262 0.254 221.153717 1.549 223.1698 0.186 225.163666 1.154 227.179428 2.541 229.158752 1.267 229.194977 1.594 231.174225 0.413 233.153351 0.623 235.16951 0.388 239.17952 0.47 241.194885 0.701 243.174454 0.371 243.21048 0.459 245.189911 2.397 247.169708 0.225 247.205658 0.235 257.190277 0.305 257.226349 1.074 267.210571 2.356 283.119019 1.983 284.121735 2.436 285.22113 1.944 299.113495 0.838 300.116547 0.936 303.230988 0.319 325.165619 1.43 326.16864 3.253 327.176971 0.251 348.082336 0.211 419.158752 0.26 433.170776 0.187 475.219116 0.313 518.259766 2.309 518.339478 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010134823 PEPMASS=406.185 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=MCE-DRUG NAME=SGI-1776 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134823 SCANS=5099 41.038658 0.808 42.033916 5.044 44.049519 1.968 45.132622 0.145 53.038647 0.158 55.054272 0.751 56.049534 0.172 57.057331 0.08 58.065113 3.795 65.038597 0.081 66.033852 0.101 67.041664 0.353 67.054245 0.223 68.049492 0.429 69.057335 0.192 69.069817 2.892 70.065063 2.394 79.05423 0.143 80.049477 0.343 81.057304 0.391 81.069817 0.167 82.065132 9.297 82.067368 0.165 83.072929 5.391 83.075226 0.094 84.08075 2.629 93.044754 0.119 94.065147 0.492 95.072945 0.379 96.080803 0.076 97.088615 0.128 108.080765 0.134 110.096413 3.663 112.104927 0.108 112.107468 0.453 112.112038 100.0 112.1157 1.393 112.11937 0.645 112.125999 0.565 112.130112 0.374 149.713623 0.179 149.71637 0.343 151.123016 0.279 152.118225 0.61 173.519791 0.206 173.524277 0.206 173.526245 0.159 193.063721 0.284 211.074402 0.142 239.093292 0.596 307.080688 0.272 406.185272 7.737 END IONS BEGIN IONS TITLE=CCMSLIB00010134824 PEPMASS=406.185 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=MCE-DRUG NAME=SGI-1776 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134824 SCANS=5100 41.038555 0.39 42.033806 0.625 44.049423 2.073 45.132622 0.321 55.054165 0.398 58.064983 3.604 69.069687 3.526 70.064941 3.283 79.054253 0.308 81.069725 0.353 82.064957 1.817 83.0728 2.898 84.080582 1.946 110.096298 3.243 112.111916 100.0 112.119965 1.431 112.125999 1.254 112.130112 0.83 151.122864 0.29 152.118164 0.924 173.519363 0.457 193.063843 0.631 239.093719 0.789 307.08078 0.604 406.185272 17.166 END IONS BEGIN IONS TITLE=CCMSLIB00010134825 PEPMASS=406.185 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=MCE-DRUG NAME=SGI-1776 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134825 SCANS=5101 41.038555 0.451 42.033806 0.723 44.049408 2.399 55.054165 0.46 58.064983 4.17 69.069695 4.08 70.064941 3.799 79.054253 0.356 81.069725 0.409 82.064934 2.102 83.0728 3.353 84.080605 2.252 110.096283 3.682 112.111961 100.0 112.119858 1.502 112.126122 1.125 112.130257 0.905 173.518997 0.525 193.063843 0.73 239.093719 0.913 307.078766 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010134826 PEPMASS=406.185 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=MCE-DRUG NAME=SGI-1776 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134826 SCANS=5102 45.132622 0.97 112.111626 100.0 112.120476 2.324 112.125381 1.519 406.185272 51.91 END IONS BEGIN IONS TITLE=CCMSLIB00010134827 PEPMASS=406.185 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=MCE-DRUG NAME=SGI-1776 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134827 SCANS=5103 44.049465 0.741 58.06498 1.417 69.069679 1.349 70.064949 1.139 82.065025 0.555 83.072792 0.889 84.080521 0.612 110.096321 3.243 112.111969 100.0 112.119789 1.431 112.126144 1.254 112.129974 0.83 151.122864 0.29 152.118164 0.924 173.519714 0.457 239.093735 0.517 307.081757 0.604 406.185638 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010134828 PEPMASS=440.175 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=MCE-DRUG NAME=Ziresovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134828 SCANS=5104 42.033909 2.024 44.049496 1.051 45.574795 0.535 48.906715 0.848 48.909595 1.167 54.03389 0.438 56.049473 6.079 57.057358 1.485 65.038567 2.009 68.04921 1.774 71.060333 0.704 86.059822 4.523 89.038551 1.245 91.054123 9.823 95.049095 0.738 103.054146 0.427 104.049515 1.159 106.065125 1.057 109.010597 1.857 109.064789 0.645 111.026108 3.892 115.054153 5.276 116.049477 2.147 116.061897 7.793 117.057266 1.293 117.06971 6.828 118.052483 0.863 118.065117 5.112 119.060417 0.344 120.080475 0.721 128.049484 1.102 129.044785 0.407 130.065292 0.994 131.06044 4.176 131.073029 0.372 132.068253 1.265 132.080917 0.76 133.076065 1.911 134.018478 0.864 135.026215 3.445 137.005508 7.072 139.021149 1.498 140.049515 0.756 142.052673 0.822 142.06517 0.393 143.047867 0.408 143.06041 3.359 143.072968 0.344 144.068283 0.614 144.08075 1.193 145.072769 0.37 145.07605 22.080999 146.060165 0.466 146.083954 0.686 147.091721 2.929 149.710175 0.679 149.712662 0.779 149.715958 2.101 149.718964 0.87 149.721329 0.483 149.725266 0.545 151.021194 1.285 153.044724 0.529 155.016129 2.026 155.060379 2.508 156.068207 1.289 157.063522 1.116 157.075989 2.331 158.071365 5.255 159.078964 2.224 159.091873 2.066 160.087128 1.317 161.070984 0.738 163.054276 0.434 167.060394 0.348 168.068481 0.466 169.031952 1.717 169.076141 2.167 170.071411 1.486 171.055481 0.532 171.079315 1.64 171.091812 10.48 172.087082 4.402 172.099854 0.332 173.094925 1.374 173.519028 0.904 173.522079 0.94 173.52507 1.247 174.090134 4.859 175.098053 2.395 176.082245 0.707 180.055908 0.43 181.031967 16.643999 181.063736 0.645 183.078995 0.657 184.087265 6.356 185.094864 0.417 186.102783 3.894 187.054306 0.356 187.097992 3.484 187.110382 0.74 188.04953 0.523 188.105728 1.204 188.118362 34.042999 189.069901 0.355 190.065353 0.713 193.063736 0.663 194.05928 0.415 194.071365 1.058 195.066605 0.506 195.079315 0.669 196.044113 0.593 196.074219 0.433 196.087189 2.356 197.082352 1.823 197.095383 1.452 198.058029 1.0 198.089584 3.705 198.10318 3.744 199.098083 16.365 201.11377 10.849 207.06691 0.433 208.07457 0.453 210.102936 0.52 211.098236 8.923 212.10614 10.756 212.118515 2.764 213.101578 0.646 213.11377 100.0 213.123291 0.455 213.125549 0.698 214.065292 0.622 214.097916 0.954 214.121552 3.206 215.129623 0.728 216.06871 0.402 216.0811 0.348 217.076401 0.316 218.084152 0.857 218.129272 1.153 219.066818 0.412 219.091904 0.714 220.074829 0.775 220.087173 0.782 221.08252 2.641 221.095169 0.347 222.090332 2.29 222.102966 0.55 223.09845 7.146 224.106323 1.059 225.114044 5.751 227.129608 1.476 228.124649 0.704 235.110504 0.844 237.114059 17.226 238.121597 1.921 239.129715 15.388 243.124786 3.125 249.114044 0.733 251.129501 0.865 254.140625 1.321 255.124649 0.886 260.119202 0.906 262.121277 0.511 263.130157 1.013 267.124756 0.795 269.14212 0.816 284.151794 1.072 288.149261 1.056 291.160706 0.621 299.129425 0.673 301.145538 2.082 329.176605 1.099 338.096558 0.699 352.111298 0.694 355.071991 0.588 355.123108 17.348 367.123596 8.36 369.139099 3.168 381.139862 0.947 393.13855 11.635 393.194946 0.58 405.141052 0.56 410.166107 22.096001 423.150177 3.285 440.175323 53.111 END IONS BEGIN IONS TITLE=CCMSLIB00010134829 PEPMASS=440.175 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=MCE-DRUG NAME=Ziresovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134829 SCANS=5105 44.049408 1.562 45.574795 0.906 48.906715 1.437 48.909595 1.977 56.049339 5.673 68.04921 3.005 86.059822 7.662 91.054047 16.639 95.049049 1.25 109.010597 3.146 111.026108 6.593 115.054131 8.937 116.061897 13.202 117.06971 11.566 120.080475 1.221 130.06543 1.684 132.068298 2.144 132.080917 1.288 134.018478 1.464 135.026215 5.835 137.005508 11.98 139.021149 2.537 143.060165 1.274 144.080597 1.73 145.07608 11.264 146.084183 1.161 147.091721 4.961 151.021194 2.177 155.016129 3.433 157.075867 3.948 158.071396 3.135 159.078873 3.768 159.092041 3.168 160.087128 2.23 169.031952 2.909 170.071396 1.441 171.092026 7.132 172.087189 4.022 173.094894 2.327 173.519028 1.532 173.525528 2.037 174.090134 8.231 175.098053 4.058 176.082367 1.198 181.031967 28.193001 183.078995 1.112 184.087296 10.767 186.102814 6.597 187.098022 5.902 188.118454 34.675999 196.044113 1.005 196.087234 3.991 197.09552 2.459 198.058029 1.693 198.088516 3.723 198.103333 6.342 199.098083 27.721001 201.11377 18.377001 210.102936 0.881 211.098297 15.115 212.106277 18.219 213.113861 100.0 214.098129 1.617 214.121536 5.431 215.129623 1.233 218.129272 1.953 223.098541 12.104 224.106323 1.794 225.114044 9.742 227.129608 2.5 228.124649 1.193 235.110504 1.429 237.114059 29.179001 238.121597 3.254 239.129715 26.066999 243.124786 5.293 249.114044 1.242 251.129501 1.465 254.140625 2.237 255.124649 1.501 260.119202 1.535 262.121277 0.866 263.130157 1.717 267.124756 1.347 269.14212 1.382 284.151794 1.815 288.149261 1.789 291.160706 1.052 299.129425 1.14 301.145538 3.527 329.176605 1.862 338.096558 1.184 352.111298 1.176 355.071991 0.996 355.123108 29.386 367.123596 14.161 369.139099 5.366 381.139862 1.604 393.139282 18.142 393.194946 0.983 405.141052 0.948 410.166168 37.429001 423.150177 5.564 440.175323 89.966003 END IONS BEGIN IONS TITLE=CCMSLIB00010134830 PEPMASS=440.175 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=MCE-DRUG NAME=Ziresovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134830 SCANS=5106 44.049408 1.562 56.049351 5.673 68.049171 3.005 86.059845 5.921 91.054047 16.639 95.049049 1.25 109.010597 3.146 111.026131 6.593 115.054123 8.937 116.06189 13.202 117.069725 11.566 120.080475 1.221 130.06543 1.684 132.068298 2.144 132.080917 1.288 134.018478 1.464 135.026199 5.835 137.005493 11.98 139.021149 2.537 143.060165 1.274 144.080597 1.73 145.07605 11.264 146.084183 1.161 147.09166 4.961 151.021194 2.177 155.016129 3.433 157.075867 3.948 158.071396 3.135 159.078873 3.768 159.091965 3.168 160.087128 2.23 169.031952 2.909 170.071396 1.441 171.091965 7.132 172.087372 4.022 173.094894 2.327 173.526306 2.037 174.090164 8.231 175.097977 4.058 176.082367 1.198 181.031998 28.193001 183.078995 1.112 184.087296 10.767 186.102859 6.597 187.09816 5.902 188.118515 34.675999 196.087173 3.991 197.095215 2.459 198.058044 1.693 198.088516 3.723 198.103409 6.342 199.098114 27.721001 201.113724 18.377001 211.098312 15.115 212.106277 18.219 213.113876 100.0 214.098129 1.617 214.121628 5.431 215.129623 1.233 223.098572 12.104 224.106125 1.794 225.114136 9.742 227.129608 2.5 228.124649 1.193 235.110504 1.429 237.114059 29.179001 238.121582 3.254 239.129715 26.066999 249.114044 1.242 251.130127 1.465 254.140564 2.237 255.124649 1.501 260.119202 1.535 263.130157 1.717 267.124908 1.199 288.149445 1.789 299.129425 1.14 301.145844 3.527 329.176056 1.208 355.123138 10.676 367.124207 4.225 369.140045 2.193 393.13916 6.316 410.166351 6.954 END IONS BEGIN IONS TITLE=CCMSLIB00010134831 PEPMASS=440.175 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=MCE-DRUG NAME=Ziresovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134831 SCANS=5107 48.906715 1.597 48.909595 2.197 173.524567 1.802 440.175049 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134832 PEPMASS=440.175 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=MCE-DRUG NAME=Ziresovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134832 SCANS=5108 45.574795 1.424 56.049316 3.964 68.049263 3.046 86.059799 12.039 91.054047 4.741 111.026001 1.981 115.054169 2.769 116.061966 2.971 117.06958 2.743 135.026291 1.837 137.0056 4.968 145.076492 1.603 147.091934 2.297 159.092346 1.361 171.092407 1.686 172.086655 2.099 173.519028 2.407 174.089981 2.001 175.098297 1.748 181.031921 23.073 184.087265 3.919 186.102631 2.727 187.097473 2.231 188.118332 31.316 196.044113 1.578 196.087479 1.777 197.096329 1.45 198.058014 1.537 198.102997 2.478 199.097961 10.411 201.113907 8.706 210.102936 1.385 211.098251 9.258 212.106262 9.336 213.113831 100.0 214.121292 3.213 218.129272 3.069 223.098404 4.951 224.10672 1.376 225.113815 5.716 237.114044 13.883 238.121613 3.459 239.129715 14.732 243.124786 8.316 251.128769 1.98 254.140732 1.751 262.121277 1.36 267.124603 2.117 269.14212 2.172 284.151794 2.852 288.148987 1.982 291.160706 1.652 301.144714 2.08 329.176971 2.926 338.096558 1.861 352.111298 1.847 355.071991 1.564 355.123108 46.173 367.123413 22.252001 369.138702 8.432 381.139862 2.521 393.139343 28.507 393.194946 1.545 405.141052 1.489 410.166138 58.812 423.150177 8.742 440.176544 30.103001 END IONS BEGIN IONS TITLE=CCMSLIB00010134833 PEPMASS=320.233 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=MCE-DRUG NAME=AR-9281 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134833 SCANS=5109 41.038639 0.918 42.033882 6.719 43.017899 12.216 50.015175 0.13 51.022949 3.127 52.030792 0.12 53.038593 1.406 55.05423 48.758999 55.056271 0.161 56.049477 28.908001 56.051594 0.121 57.069893 0.639 65.038551 1.417 66.046349 0.092 67.054169 4.943 69.057274 0.651 69.069817 1.0 72.044327 5.471 77.038521 3.809 78.046349 0.232 79.054131 13.327 79.056557 0.16 80.049446 0.127 81.069809 5.331 82.065033 1.548 84.077698 0.407 84.080688 100.0 84.083031 1.865 84.085953 0.573 84.089561 0.466 84.092194 0.358 84.959442 0.63 91.054176 6.207 93.069794 14.403 93.073174 0.123 94.077637 0.172 95.049088 8.986 101.107269 1.433 105.04467 1.415 105.069832 0.847 107.085434 6.877 109.064751 0.536 114.091408 0.32 124.075577 1.048 125.10746 0.146 126.085892 0.522 126.09127 91.827003 126.09343 0.242 126.096809 0.782 126.099899 0.318 133.101181 0.179 135.1073 0.098 135.110687 0.401 135.11676 65.635002 135.119247 0.748 135.121628 0.491 135.124557 0.24 135.140762 0.419 143.091187 0.488 143.112793 0.229 143.117798 88.079002 143.124649 0.297 143.12738 1.783 143.13858 0.579 143.144119 0.667 143.151688 0.278 149.713333 0.098 149.715744 0.314 149.718201 0.162 152.143326 0.568 158.976364 0.327 173.521591 0.104 173.524612 0.214 184.108231 0.605 320.2341 3.02 END IONS BEGIN IONS TITLE=CCMSLIB00010134834 PEPMASS=320.233 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=MCE-DRUG NAME=AR-9281 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134834 SCANS=5110 42.033745 0.383 43.017757 0.491 55.054062 1.695 56.049328 2.899 67.053986 1.432 72.044144 1.92 79.053963 3.244 81.069679 0.745 82.064827 0.634 84.080521 37.664001 84.086151 0.651 84.089561 0.529 84.092194 0.407 84.959442 0.715 91.054306 0.234 93.069641 4.303 101.107071 0.364 107.085289 3.831 124.075539 0.609 126.091141 25.268999 126.099792 0.362 135.116699 49.685001 135.140762 0.475 143.091187 0.554 143.117737 100.0 143.12738 2.024 143.13858 0.657 143.144119 0.757 143.151688 0.315 152.143311 0.541 158.976334 0.371 173.523697 0.243 184.108231 0.686 320.2341 3.429 END IONS BEGIN IONS TITLE=CCMSLIB00010134835 PEPMASS=320.233 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=MCE-DRUG NAME=AR-9281 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134835 SCANS=5111 42.033745 0.771 43.017757 0.988 55.054062 3.412 56.049328 5.835 67.053986 2.883 72.044144 3.864 79.053963 6.529 81.069679 1.499 82.064827 1.276 84.080513 75.805 84.086151 1.31 84.089561 1.065 84.092194 0.818 84.959442 1.439 91.054306 0.471 93.069641 8.661 101.107071 0.733 107.085289 7.711 126.091133 50.858002 126.099792 0.728 135.116684 100.0 135.140762 0.957 143.117767 9.336 END IONS BEGIN IONS TITLE=CCMSLIB00010134836 PEPMASS=320.233 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=MCE-DRUG NAME=AR-9281 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134836 SCANS=5112 84.080711 0.826 124.075432 0.513 126.091171 3.416 135.116699 29.802 143.091171 0.554 143.117722 100.0 143.12738 2.024 143.138596 0.657 143.144028 0.757 143.151657 0.315 152.143295 0.521 158.976471 0.232 184.108139 0.686 320.2341 3.429 END IONS BEGIN IONS TITLE=CCMSLIB00010134837 PEPMASS=320.233 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=MCE-DRUG NAME=AR-9281 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134837 SCANS=5113 84.080612 2.111 124.075623 0.673 126.091164 7.484 135.11673 46.977001 143.091202 0.592 143.117752 100.0 143.12738 2.168 143.138565 0.509 143.144211 0.793 143.151733 0.313 152.143311 0.597 158.976242 0.41 173.523697 0.268 184.108444 0.322 320.234131 1.174 END IONS BEGIN IONS TITLE=CCMSLIB00010134838 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134838 SCANS=5114 41.019138 0.073 41.025558 1.966 41.027668 1.53 41.038654 0.262 42.03389 0.069 43.029121 0.088 43.05431 0.128 50.015121 0.047 51.022938 0.224 51.279285 0.101 51.281406 0.083 51.53307 0.074 52.018204 0.08 53.038616 0.05 54.021263 0.623 54.033829 0.153 55.029102 0.315 55.054314 0.774 56.0495 1.552 57.044773 0.034 58.065147 0.077 61.790092 0.195 61.793522 0.24 63.022896 0.275 65.038582 2.831 66.021217 0.247 67.029037 0.334 67.041603 0.063 68.036873 0.056 68.049438 0.181 69.044685 0.07 70.065109 0.491 72.080795 0.404 79.029022 0.285 80.024277 0.033 80.036835 0.081 80.049416 0.044 81.032104 0.508 81.04467 0.297 82.039932 0.198 83.060326 0.086 89.039223 0.069 90.046875 0.068 91.041008 0.45 91.04364 0.354 91.054237 64.008003 91.057037 0.081 91.060364 0.313 91.06456 0.522 91.067604 0.489 91.071472 0.2 91.075089 0.094 92.024261 0.492 92.036842 0.077 92.306076 0.23 92.313507 0.178 93.032104 0.441 93.044678 0.154 94.039925 0.439 94.052467 0.032 95.060356 0.146 96.044296 0.031 96.055595 0.134 97.076027 0.075 105.04467 0.09 106.027313 0.04 106.039932 0.421 106.064888 0.07 107.035187 0.213 107.047752 0.068 107.060326 0.118 108.01915 0.031 108.042999 3.518 108.055557 0.167 109.02713 0.03 109.05085 0.751 110.034767 0.039 112.050507 0.051 118.027405 0.05 118.039909 0.083 119.035187 0.593 119.047752 0.219 119.060295 0.041 120.042999 0.13 120.05558 0.378 120.080948 0.415 121.05085 0.678 121.063507 0.032 122.058632 0.057 122.071251 0.255 123.066505 1.231 124.050514 0.072 132.055603 0.13 133.038269 0.377 133.050827 0.395 133.063324 0.034 134.046173 0.615 134.05864 0.065 134.071259 0.218 135.030365 0.107 135.054031 4.075 135.066376 0.529 136.058517 0.033 136.061813 4.564 136.064224 0.064 136.086884 0.043 137.045761 0.444 137.069534 0.031 144.055603 0.089 145.050827 0.34 145.10144 0.115 146.046036 0.07 146.058655 0.283 146.07132 0.034 147.053909 0.118 147.066498 0.878 148.061752 3.338 148.074295 0.287 148.086716 0.033 149.069794 0.171 149.082199 0.308 149.701569 0.039 149.703995 0.036 149.711151 0.07 149.713394 0.055 149.715942 0.154 149.71814 0.088 149.720062 0.071 149.726044 0.059 150.041183 0.064 150.077484 0.229 150.090103 0.045 151.061432 0.065 152.056747 0.097 158.058746 0.056 159.066528 0.231 160.06189 0.132 160.07428 0.05 161.082184 0.483 162.077545 0.145 163.072952 5.188 163.097885 0.796 164.04837 0.172 164.055847 0.139 164.08075 26.360001 164.093124 0.044 164.113907 0.156 164.122177 0.075 165.088593 2.028 165.113663 0.24 166.072403 0.075 167.044174 0.483 171.066589 0.109 172.061844 0.399 172.087296 0.095 173.069702 1.318 173.519455 0.08 173.522079 0.084 173.524475 0.099 174.064835 0.064 174.077621 0.797 175.072845 0.32 175.085556 0.034 176.093323 0.276 177.088516 3.268 177.101547 0.463 178.096115 0.06 178.109131 7.064 186.077835 0.079 187.085327 0.043 188.083145 0.031 188.093155 5.069 188.098145 0.032 188.10318 0.034 189.088562 1.184 189.113556 0.098 190.072769 0.138 190.096222 0.065 190.109055 0.338 191.104263 2.653 191.129181 0.049 192.124924 0.13 196.070648 0.141 197.084396 0.067 199.098373 0.348 200.093185 0.136 203.104492 1.338 205.061249 0.098 205.075073 0.344 205.083969 0.296 205.104965 0.044 205.108337 0.111 205.110748 0.112 205.119843 45.584999 205.128662 0.09 205.131271 0.128 205.134308 0.058 205.144669 0.099 205.156418 0.164 205.165924 0.297 205.178543 0.118 206.068634 0.076 206.081848 0.229 206.092499 0.103 206.10379 0.033 206.109863 0.323 206.115997 0.039 206.127869 35.147999 206.138855 0.035 206.164352 0.193 206.173645 0.244 206.185898 0.067 207.099487 2.783 207.135681 2.833 213.114471 0.215 214.108887 0.083 215.116776 0.059 216.124878 0.146 217.12056 0.803 218.140579 0.241 219.135727 10.545 220.143784 0.425 224.093597 0.208 225.1017 0.768 226.110184 0.084 228.125061 0.087 230.140411 0.878 231.136124 2.201 232.120041 0.067 232.143768 0.204 233.151642 2.17 234.157867 0.068 235.130936 0.871 236.138153 0.102 238.109604 0.94 239.104614 1.041 243.147003 0.07 245.151718 3.912 247.08934 0.229 247.106918 0.647 247.120605 0.602 247.144485 1.556 247.147293 0.056 247.151474 0.2 247.154617 0.12 247.166992 100.0 247.17836 0.132 247.181793 0.173 247.185898 0.052 247.19046 0.032 247.215057 0.42 247.227737 0.61 247.244934 0.22 247.261932 0.144 247.276825 0.064 248.152725 0.254 248.174896 12.592 248.235062 0.087 249.146576 2.527 253.11972 0.077 254.127823 0.079 255.135986 7.833 259.167511 0.633 260.174927 0.232 261.183014 0.764 263.161102 0.092 267.148438 0.869 271.159271 0.069 277.177826 0.71 278.185272 2.422 280.166779 0.063 281.151978 0.418 291.194122 0.243 296.176758 0.089 297.155426 0.075 297.183044 3.997 309.183807 0.628 310.16806 0.117 327.193542 2.185 351.229919 0.224 369.097198 0.199 369.128601 0.563 369.239288 95.028 369.325745 0.753 369.348175 0.748 369.380646 0.266 369.411346 0.132 369.443146 0.088 370.242554 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010134839 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134839 SCANS=5115 41.019138 0.073 41.025558 1.966 41.027668 1.53 51.278461 0.101 51.281406 0.083 51.53307 0.074 55.054314 0.774 56.04961 0.075 61.789467 0.195 61.793522 0.24 65.038666 1.33 70.065331 0.125 72.080795 0.404 89.039223 0.069 90.046875 0.068 91.041008 0.45 91.04364 0.354 91.054253 64.008003 91.060364 0.313 91.06456 0.522 91.067604 0.489 91.071472 0.2 91.075089 0.094 92.306076 0.23 92.313507 0.178 106.064888 0.07 108.043549 0.28 109.051071 0.144 120.080948 0.415 121.051384 0.146 123.066902 0.248 134.0466 0.542 135.030365 0.107 135.054291 4.075 135.064529 0.122 136.062088 4.564 145.10144 0.115 148.062302 0.497 149.070084 0.171 149.082504 0.135 150.078064 0.12 152.056747 0.097 160.062332 0.102 162.077652 0.145 163.073044 5.188 163.098373 0.404 164.04837 0.172 164.055847 0.139 164.080887 26.360001 164.113907 0.156 164.122177 0.075 165.088699 2.028 165.113846 0.24 167.044434 0.483 172.087296 0.095 173.069824 0.068 173.519455 0.08 173.526184 0.096 174.078293 0.346 175.073425 0.144 176.093491 0.276 177.088776 3.268 177.101776 0.463 178.109207 7.064 186.07814 0.079 188.093643 2.17 189.089035 1.184 190.072845 0.138 190.109573 0.338 191.10437 2.653 192.124924 0.13 196.070648 0.141 197.084396 0.067 199.098373 0.348 203.104523 1.338 205.061249 0.098 205.075073 0.344 205.083969 0.296 205.120178 45.584999 205.156418 0.164 205.165924 0.297 205.178543 0.118 206.068634 0.076 206.081848 0.229 206.092499 0.103 206.109863 0.323 206.12793 35.147999 206.164352 0.193 206.173645 0.244 206.185898 0.067 207.099579 2.783 207.135712 2.833 213.114471 0.215 216.12532 0.146 217.120697 0.803 218.140778 0.241 219.135895 10.545 220.143875 0.425 224.093658 0.208 225.1017 0.768 226.110184 0.084 228.125061 0.087 230.140701 0.878 231.136276 2.201 232.120041 0.067 232.144257 0.204 233.151733 2.17 234.157867 0.068 235.130936 0.871 236.138153 0.102 238.109604 0.94 239.104614 1.041 243.147003 0.07 245.151718 3.912 247.08934 0.229 247.106918 0.647 247.120605 0.602 247.144501 1.556 247.16716 100.0 247.215057 0.42 247.227737 0.61 247.244934 0.22 247.261932 0.144 247.276825 0.064 248.152725 0.254 248.174927 12.592 248.235062 0.087 249.146637 2.527 253.11972 0.077 254.127823 0.079 255.135986 7.833 259.167511 0.633 260.174927 0.232 261.183014 0.764 263.161102 0.092 267.148438 0.869 271.159271 0.069 277.177826 0.71 278.185272 2.422 280.166779 0.063 281.151978 0.418 291.194122 0.243 296.176758 0.089 297.155426 0.075 297.183044 3.997 309.183807 0.628 310.16806 0.117 327.193542 2.185 351.229919 0.224 369.097198 0.199 369.128601 0.563 369.239288 95.028 369.325745 0.753 369.348175 0.748 369.380646 0.266 369.411346 0.132 369.443146 0.088 370.242554 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010134840 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134840 SCANS=5116 41.019138 0.103 51.278461 0.143 51.281406 0.117 55.054401 1.09 56.04961 0.105 61.789604 0.231 61.793751 0.185 65.038712 1.874 70.065331 0.176 72.080894 0.568 89.039223 0.097 90.046875 0.096 91.041008 0.634 91.04364 0.499 91.054359 90.171997 91.064835 0.439 91.067863 0.689 91.071579 0.282 91.075356 0.133 106.064888 0.099 108.043549 0.395 109.051071 0.202 120.081078 0.584 121.051384 0.206 123.066902 0.35 134.0466 0.763 135.030365 0.151 135.054306 5.74 135.064529 0.171 136.062103 6.43 148.062302 0.7 149.070084 0.241 149.082504 0.19 150.078064 0.169 152.056747 0.137 160.062332 0.144 162.077652 0.204 163.073135 7.308 163.098373 0.569 164.04837 0.242 164.055847 0.196 164.080963 37.134998 164.113907 0.22 164.122177 0.106 165.088791 2.857 165.11409 0.339 167.044434 0.68 172.087296 0.134 173.069824 0.096 173.525665 0.135 174.078293 0.488 175.073425 0.203 176.093552 0.389 177.088867 4.604 177.101624 0.653 178.109268 9.951 186.07814 0.112 188.093643 3.057 189.089035 1.668 190.072845 0.195 190.109421 0.475 191.104431 3.737 192.124924 0.183 196.070648 0.199 197.084396 0.095 199.098465 0.491 203.104538 1.885 205.061249 0.138 205.075073 0.485 205.083969 0.418 205.120193 64.218002 205.156418 0.232 205.165924 0.418 205.178543 0.166 206.109863 0.455 206.128082 22.627001 207.099594 3.921 207.135788 1.517 213.114609 0.302 216.12532 0.205 217.120667 1.131 218.140549 0.201 219.135986 14.856 220.143997 0.506 224.093658 0.293 225.101791 1.082 226.110184 0.119 228.125061 0.122 230.140732 1.238 231.136383 2.977 232.120041 0.094 232.14386 0.287 233.151749 3.056 235.131226 0.509 238.109543 1.324 239.104599 1.467 245.151779 5.511 247.106888 0.642 247.12056 0.553 247.167282 100.0 247.215134 0.423 247.228012 0.59 247.244919 0.239 248.175034 1.431 249.146759 2.363 253.11972 0.109 254.12677 0.111 255.136032 5.837 259.16748 0.545 261.183838 0.132 263.161285 0.12 267.148376 0.863 281.151855 0.589 297.182953 0.427 309.183838 0.325 327.193054 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010134841 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134841 SCANS=5117 41.025558 2.068 41.027668 1.61 91.054153 0.876 92.306076 0.242 92.313507 0.188 173.518982 0.062 205.120331 0.092 206.127563 1.77 207.135391 0.469 219.135727 0.209 231.136078 0.101 245.150864 0.145 247.166656 8.718 248.1745 5.257 249.145462 0.119 255.135529 0.142 260.17511 0.06 261.182281 0.329 277.17746 0.444 278.18512 2.549 280.166779 0.066 291.193695 0.065 297.182281 1.561 327.19278 0.802 351.22876 0.236 369.097198 0.21 369.128601 0.592 369.239227 100.0 369.325745 0.792 369.348175 0.787 369.380646 0.279 369.411346 0.139 369.443146 0.093 370.242554 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010134842 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134842 SCANS=5118 41.025513 0.066 51.53307 0.074 55.054092 0.303 61.789349 0.195 61.793396 0.24 65.038445 0.278 72.080498 0.139 91.054054 35.227001 91.060364 0.313 91.0644 0.522 91.067215 0.332 91.071289 0.123 91.074745 0.072 120.080627 0.171 135.054184 0.375 136.061844 0.434 145.10144 0.115 163.072784 1.818 164.080673 9.349 165.088501 1.032 165.113342 0.113 173.519806 0.08 173.526855 0.074 176.093262 0.067 177.088272 0.563 177.102066 0.231 178.10907 2.778 188.093491 0.085 189.089066 0.173 190.110062 0.108 191.104111 0.665 199.098038 0.098 203.104492 0.187 205.120041 7.726 206.068634 0.076 206.081848 0.229 206.092499 0.103 206.127884 35.147999 206.164352 0.193 206.173645 0.244 206.185898 0.067 207.099426 0.539 207.135727 2.833 213.114197 0.102 217.120743 0.543 218.140915 0.241 219.135803 9.533 220.143768 0.425 225.101151 0.125 230.140396 0.092 231.136185 2.201 232.144669 0.203 233.151718 1.555 234.157867 0.068 235.130814 0.871 236.138153 0.102 238.109879 0.207 239.104767 0.086 243.147003 0.07 245.151688 3.866 247.08934 0.229 247.106934 0.647 247.120636 0.602 247.144501 1.556 247.16713 100.0 247.215012 0.42 247.227539 0.61 247.244934 0.22 247.261932 0.144 247.276825 0.064 248.152725 0.254 248.175095 12.592 248.235062 0.087 249.146591 2.527 254.128906 0.077 255.135986 7.833 259.167511 0.633 260.174896 0.232 261.183228 0.764 263.160919 0.092 267.148499 0.869 271.159271 0.069 277.17804 0.71 278.185944 0.613 281.152161 0.329 291.194244 0.243 296.176758 0.089 297.155426 0.075 297.18335 3.997 309.183777 0.628 310.16806 0.117 327.193848 2.185 351.23111 0.217 369.240967 2.851 END IONS BEGIN IONS TITLE=CCMSLIB00010134843 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134843 SCANS=5119 41.019138 0.103 51.278461 0.143 51.281406 0.117 55.054401 1.09 56.04961 0.105 61.789604 0.231 61.793751 0.185 65.038727 1.874 70.065331 0.176 72.080894 0.568 89.039223 0.097 90.046875 0.096 91.041008 0.634 91.04364 0.499 91.054367 90.171997 91.064835 0.439 91.067863 0.689 91.071579 0.282 91.075356 0.133 106.064888 0.099 108.043549 0.395 109.051071 0.202 120.081078 0.584 121.051384 0.206 123.066902 0.35 134.0466 0.763 135.030365 0.151 135.054321 5.74 135.064529 0.171 136.062119 6.43 148.062302 0.7 149.070084 0.241 149.082504 0.19 150.078064 0.169 152.056747 0.137 160.062332 0.144 162.077652 0.204 163.073151 7.308 163.098373 0.569 164.04837 0.242 164.055847 0.196 164.080978 37.134998 164.113907 0.22 164.122177 0.106 165.088821 2.857 165.11409 0.339 167.044434 0.68 172.087296 0.134 173.069824 0.096 173.526672 0.098 174.078293 0.488 175.073425 0.203 176.093552 0.389 177.088898 4.604 177.101624 0.653 178.109299 9.951 186.07814 0.112 188.093704 3.057 189.08905 1.668 190.072845 0.195 190.109421 0.475 191.104462 3.737 192.124924 0.183 196.070648 0.199 197.084396 0.095 199.098465 0.491 203.104538 1.885 205.061249 0.138 205.075073 0.485 205.083969 0.418 205.120224 64.218002 205.156418 0.232 205.165924 0.418 205.178543 0.166 206.109863 0.455 206.128113 22.627001 207.09964 3.921 207.135849 1.517 213.114609 0.302 216.12532 0.205 217.120667 1.131 218.140549 0.201 219.136017 14.856 220.143997 0.506 224.093658 0.293 225.101791 1.082 226.110184 0.119 228.125061 0.122 230.140823 1.238 231.136414 2.977 232.120041 0.094 232.14386 0.287 233.151779 3.056 235.131226 0.509 238.109604 1.324 239.10466 1.467 245.15184 5.511 247.106888 0.642 247.12056 0.553 247.167313 100.0 247.215134 0.423 247.228012 0.59 247.244919 0.239 248.175049 1.431 249.14682 2.363 253.11972 0.109 254.12677 0.111 255.136047 5.837 259.16748 0.545 261.183838 0.132 263.161285 0.12 267.148376 0.863 281.151855 0.589 297.182953 0.427 309.183838 0.325 327.193054 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010134844 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134844 SCANS=5120 41.023796 0.134 41.025475 2.068 41.027668 1.61 41.029144 0.128 91.054153 0.876 92.306076 0.242 92.313507 0.188 173.518982 0.062 205.120331 0.092 206.127563 1.77 207.135391 0.469 219.135727 0.209 231.136078 0.101 245.150864 0.145 247.166672 8.718 248.174515 5.257 249.145462 0.119 255.135529 0.142 260.17511 0.06 261.182281 0.329 277.17746 0.444 278.18515 2.549 280.166779 0.066 291.193695 0.065 297.182281 1.561 327.19278 0.802 351.22876 0.236 369.097198 0.21 369.128601 0.592 369.239227 100.0 369.325745 0.792 369.348175 0.787 369.380646 0.279 369.411346 0.139 369.443146 0.093 370.242554 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010134845 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aftin-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(N(C)Cc2ccccc2)n1 INCHI=InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 INCHIAUX=YPYWONAECUVKHY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134845 SCANS=5121 41.025513 0.066 41.027493 0.066 51.53307 0.074 55.054092 0.303 61.789349 0.195 61.793396 0.24 65.038445 0.278 72.080498 0.139 91.054047 35.227001 91.060364 0.313 91.0644 0.522 91.067215 0.332 91.071289 0.123 91.074745 0.072 120.080627 0.171 135.054184 0.375 136.061844 0.434 145.10144 0.115 163.072784 1.818 164.080673 9.349 165.088501 1.032 165.113342 0.113 173.519806 0.08 176.093262 0.067 177.088272 0.563 177.102066 0.231 178.109055 2.778 188.093491 0.085 189.089066 0.173 190.110062 0.108 191.104111 0.665 199.098038 0.098 203.104492 0.187 205.120041 7.726 206.068634 0.076 206.081848 0.229 206.092499 0.103 206.127884 35.147999 206.164352 0.193 206.173645 0.244 206.185898 0.067 207.099426 0.539 207.135727 2.833 213.114197 0.102 217.120743 0.543 218.140915 0.241 219.135818 9.533 220.143768 0.425 225.101151 0.125 230.140396 0.092 231.1362 2.201 232.144669 0.203 233.151718 1.555 234.157867 0.068 235.130814 0.871 236.138153 0.102 238.109879 0.207 239.104767 0.086 243.147003 0.07 245.151703 3.866 247.08934 0.229 247.106934 0.647 247.120636 0.602 247.144501 1.556 247.167145 100.0 247.215012 0.42 247.227539 0.61 247.244934 0.22 247.261932 0.144 247.276825 0.064 248.152725 0.254 248.17511 12.592 248.235062 0.087 249.146652 2.527 254.128906 0.077 255.136002 7.833 259.167511 0.633 260.174896 0.232 261.183258 0.764 263.160919 0.092 267.148499 0.869 271.159271 0.069 277.17804 0.71 278.185944 0.613 281.152161 0.329 291.194244 0.243 296.176758 0.089 297.155426 0.075 297.183411 3.997 309.183777 0.628 310.16806 0.117 327.193909 2.185 351.23111 0.217 369.240997 2.851 END IONS BEGIN IONS TITLE=CCMSLIB00010134846 PEPMASS=292.073 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=MCE-DRUG NAME=zomepirac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134846 SCANS=5122 41.038662 2.837 42.033901 2.692 50.015167 4.328 51.022972 3.58 53.002247 4.187 53.038616 0.512 54.033859 0.093 55.017872 0.271 55.054306 0.067 55.934414 0.188 56.0495 0.159 56.964863 0.081 58.028717 0.114 60.983971 0.412 61.010578 0.467 62.018391 0.098 62.989937 0.067 65.038589 6.697 66.046394 2.703 67.041626 0.274 67.054214 4.456 68.049461 0.632 72.937103 0.527 74.015091 13.686 74.017502 0.141 75.022919 68.0 75.025375 0.614 75.027527 0.079 76.030746 1.371 77.038551 0.588 78.033836 0.141 79.017845 0.263 79.054199 1.119 80.025673 0.125 80.049469 0.373 81.069855 0.249 84.983955 5.523 86.999565 1.813 90.903236 0.111 90.947502 0.178 91.05423 0.263 92.049454 0.587 93.033478 6.296 93.057304 4.5 94.041328 9.728 94.043892 0.07 95.049126 0.525 96.044373 0.084 101.015236 0.104 105.044739 0.122 105.916992 0.126 106.065102 0.476 107.072945 2.489 108.080673 41.716 108.084084 0.493 108.088486 0.264 108.093651 0.352 110.060028 0.189 110.999626 13.266 111.00164 0.136 111.004089 0.118 111.044037 1.934 114.994537 0.205 118.924835 0.531 121.039658 0.901 121.052116 0.104 129.004456 0.108 129.010147 41.351002 129.012451 0.499 129.015503 0.348 129.019028 0.175 133.948349 0.891 135.927704 0.094 136.075592 4.963 136.078461 0.088 137.928314 0.136 138.969009 0.407 138.980484 0.216 138.988266 0.557 138.994492 100.0 138.997009 1.525 138.999466 0.657 139.002121 0.106 139.00563 39.323002 139.008636 0.646 139.013229 0.818 139.019455 0.573 139.026901 0.283 139.054214 0.19 140.003189 0.213 149.711212 0.153 149.715271 0.321 149.717941 0.155 149.725891 0.131 151.958954 0.563 167.073074 0.184 168.080933 0.464 171.904572 0.091 172.022842 0.088 172.913712 0.332 173.523621 0.166 173.526443 0.14 175.900864 0.149 182.096664 0.169 190.9245 0.559 195.068222 0.104 196.075836 0.337 210.091721 0.329 211.099442 1.054 213.915054 0.661 231.044632 0.153 231.926407 0.184 246.068359 1.012 250.928406 0.566 274.063477 0.19 292.074066 8.413 END IONS BEGIN IONS TITLE=CCMSLIB00010134847 PEPMASS=292.073 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=MCE-DRUG NAME=zomepirac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134847 SCANS=5123 51.022842 0.935 61.010433 0.294 65.038551 0.198 75.022835 1.208 86.999443 0.959 90.947403 0.208 93.03334 1.616 93.057526 0.168 94.041153 0.792 108.080475 23.878 108.088486 0.308 108.093651 0.411 110.999619 2.884 111.043945 2.236 121.039566 0.207 129.010086 20.222 129.019028 0.204 136.07547 3.263 137.928314 0.159 138.969009 0.475 138.980484 0.252 138.994354 100.0 139.0056 24.353001 139.013824 0.956 139.019455 0.669 139.026901 0.331 140.003754 0.165 151.958984 0.385 172.913712 0.388 173.522491 0.189 173.526443 0.163 175.900864 0.175 190.9245 0.653 210.092316 0.161 211.099319 0.207 213.915054 0.772 231.926407 0.215 246.068451 0.753 250.928406 0.661 274.063477 0.222 292.074066 9.826 END IONS BEGIN IONS TITLE=CCMSLIB00010134848 PEPMASS=292.073 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=MCE-DRUG NAME=zomepirac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134848 SCANS=5124 51.022842 1.47 61.010433 0.462 65.038551 0.311 75.022835 1.9 86.999443 1.508 90.947403 0.328 93.03334 2.541 93.057526 0.265 94.041153 1.245 108.080643 4.234 110.999565 4.535 111.043945 3.516 121.039566 0.326 129.010086 31.799999 129.019028 0.321 137.928314 0.25 138.969116 0.478 138.980484 0.397 138.994507 100.0 139.005692 38.296001 139.02002 0.755 139.026703 0.347 140.003754 0.26 173.526443 0.257 175.900864 0.274 210.092316 0.254 211.099319 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010134849 PEPMASS=292.073 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=MCE-DRUG NAME=zomepirac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134849 SCANS=5125 108.080353 32.209 108.088753 0.416 108.093651 0.555 136.075363 4.401 138.994141 100.0 139.005371 1.161 139.013718 1.289 139.018921 0.786 139.026871 0.446 172.913437 0.524 173.522491 0.255 190.924164 0.467 213.915054 1.041 231.926285 0.232 246.068344 1.016 250.928192 0.892 274.063477 0.3 292.073914 13.254 END IONS BEGIN IONS TITLE=CCMSLIB00010134850 PEPMASS=292.073 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=MCE-DRUG NAME=zomepirac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134850 SCANS=5126 108.080612 17.989 108.088181 0.277 111.000221 0.248 136.075607 2.515 138.968948 0.475 138.994431 100.0 139.004395 1.763 139.013947 0.763 139.019531 0.669 139.027069 0.309 151.958984 0.385 172.914017 0.363 190.924667 0.653 213.91507 0.319 231.926498 0.215 246.068558 0.719 250.928879 0.288 292.074524 3.046 END IONS BEGIN IONS TITLE=CCMSLIB00010134851 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134851 SCANS=5127 41.038696 0.127 42.033894 1.463 45.033577 78.799004 46.013306 0.124 46.968365 0.218 48.984005 0.622 50.015198 0.248 51.02298 9.772 53.038628 1.136 58.960407 0.16 62.015129 0.38 63.022938 7.166 64.030754 0.522 65.038582 8.378 67.054222 0.171 72.983932 4.251 74.999603 1.144 75.022919 0.877 77.038574 14.18 77.041145 0.171 86.99958 0.13 89.038574 20.455999 89.041031 0.212 90.046402 10.832 90.048874 0.139 91.054237 33.414001 91.057045 0.388 92.062065 1.117 93.033485 0.716 94.04129 0.244 94.065102 0.159 95.049164 13.288 95.051971 0.153 96.983955 0.252 98.999603 12.452 99.002434 0.145 104.025742 0.135 105.033524 17.298 105.037628 0.153 105.044746 2.115 107.049126 0.152 109.064842 3.498 110.999649 0.749 111.04406 0.251 112.007462 2.225 117.057327 2.509 119.06041 1.065 121.039848 0.126 122.060074 0.232 125.009911 0.32 125.015274 63.527 125.017403 0.833 125.020508 0.514 125.022919 0.203 126.037262 0.138 127.021217 1.483 127.030945 0.66 129.010178 2.88 133.028488 4.96 138.994583 13.582 138.996933 0.179 139.005783 3.774 139.021133 0.267 140.002411 1.669 148.051971 2.416 149.713074 0.274 149.7164 0.498 149.717896 0.278 152.016647 0.151 152.02002 0.516 152.026245 80.912003 152.033646 0.534 152.037811 0.184 154.03212 0.354 154.041901 11.23 154.99614 0.536 155.016113 0.238 155.018967 0.676 155.025864 100.0 155.033432 0.572 155.035538 0.171 155.03978 0.357 155.049149 0.241 155.055908 0.518 158.012939 0.276 167.997681 0.187 169.031937 0.287 173.51889 0.252 173.521729 0.175 173.52417 0.425 173.531754 0.242 183.011459 0.261 183.020996 39.745998 183.030685 0.26 184.013657 0.494 184.037247 0.125 184.042953 0.391 184.052582 72.345001 184.062424 0.364 184.065048 0.22 184.090576 0.461 201.031662 0.437 212.047485 82.002998 212.095169 0.581 338.061188 3.476 380.071442 2.494 END IONS BEGIN IONS TITLE=CCMSLIB00010134852 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134852 SCANS=5128 45.033657 9.202 91.054352 1.932 95.049301 0.357 105.033623 2.009 109.06498 1.089 119.060379 0.31 125.015419 27.877001 127.021217 1.809 139.021133 0.326 148.052048 1.056 149.712921 0.334 152.026306 38.080002 154.042084 4.064 154.99614 0.654 155.02597 94.777 155.039551 0.329 155.049149 0.294 155.055908 0.632 169.031937 0.349 173.51889 0.307 173.52272 0.463 173.531754 0.295 183.021042 17.441 184.013657 0.603 184.052597 88.223 184.090576 0.562 201.03157 0.533 212.047485 100.0 212.095169 0.708 338.061188 4.239 380.071442 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010134853 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134853 SCANS=5129 45.033638 9.709 91.054352 2.038 95.049301 0.377 105.033623 2.12 109.06498 1.15 119.060379 0.327 125.015419 29.414 127.021362 1.436 148.052048 1.114 152.026367 40.179001 154.042099 4.288 154.99614 0.69 155.025986 100.0 155.049149 0.31 155.055908 0.666 173.523331 0.489 183.021103 18.402 184.052826 16.132 END IONS BEGIN IONS TITLE=CCMSLIB00010134854 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134854 SCANS=5130 45.034008 0.522 125.015312 1.011 127.021111 2.05 139.021133 0.369 152.026169 14.579 154.042038 0.919 155.025803 6.0 155.039551 0.373 173.52179 0.351 173.531754 0.334 183.020981 17.483 184.013657 0.683 184.052597 100.0 184.090576 0.637 201.03157 0.604 212.047623 89.733002 338.061462 1.214 END IONS BEGIN IONS TITLE=CCMSLIB00010134855 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134855 SCANS=5131 127.02121 1.068 149.712921 0.334 152.02623 1.587 155.026428 0.637 169.031937 0.349 173.51889 0.307 183.020905 2.244 184.052475 25.052999 212.047363 100.0 212.095169 0.708 338.061127 4.239 380.071442 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010134856 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134856 SCANS=5132 45.033638 9.709 91.054352 2.038 95.049301 0.377 105.033623 2.12 109.06498 1.15 119.060379 0.327 125.015427 29.414 127.021362 1.436 148.052048 1.114 152.026367 40.179001 154.042099 4.288 154.99614 0.69 155.025986 100.0 155.049149 0.31 155.055908 0.666 183.021133 18.402 184.052826 16.132 END IONS BEGIN IONS TITLE=CCMSLIB00010134857 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134857 SCANS=5133 45.034008 0.522 125.015312 1.011 127.021111 2.05 139.021133 0.369 152.026154 14.579 154.042038 0.919 155.025803 6.0 155.039551 0.373 173.531754 0.334 183.020966 17.483 184.013657 0.683 184.052582 100.0 184.090576 0.637 201.03157 0.604 212.047623 89.733002 338.061462 1.214 END IONS BEGIN IONS TITLE=CCMSLIB00010134858 PEPMASS=380.072 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=MCE-DRUG NAME=vicagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1 INCHI=InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1 INCHIAUX=GNHHCBSBCDGWND-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134858 SCANS=5134 127.02121 1.068 152.02623 1.587 155.026428 0.637 169.031937 0.349 173.51889 0.307 183.020905 2.244 184.05249 25.052999 212.047363 100.0 212.095169 0.708 338.061127 4.239 380.071442 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010134859 PEPMASS=485.19 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=MCE-DRUG NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[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@@]21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=BDSYKGHYMJNPAB-LICBFIPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134859 SCANS=5135 48.983883 9.548 51.022991 13.005 57.033375 12.486 65.038597 4.878 76.978767 10.505 77.038574 16.129 78.046387 5.668 91.054077 22.289 93.069778 10.234 95.049225 13.897 102.046417 5.915 105.069466 13.728 107.085571 10.408 117.069832 11.631 121.064781 97.815002 126.046486 5.133 128.062088 19.483 131.085556 13.748 133.101044 19.112 135.080429 18.041 139.05574 8.596 143.085556 8.195 145.064957 17.683001 147.080429 9.469 149.713684 6.392 149.716064 25.92 159.080704 18.809 161.096466 15.185 165.071121 12.441 169.065277 10.989 171.057556 7.543 171.080643 22.072001 173.096649 12.668 173.516937 10.187 173.519852 13.372 173.523956 14.958 173.526413 8.833 183.080475 9.201 185.07341 15.293 187.075638 13.14 202.077957 10.09 203.086044 19.929001 209.09584 7.61 211.112579 8.027 215.085876 7.687 217.101532 7.927 218.109436 8.84 222.104935 9.342 226.078217 4.762 227.085892 9.362 228.093536 10.382 229.1017 5.819 231.080994 31.767 233.132828 7.343 239.0858 4.854 239.143066 9.07 243.116913 9.53 244.088654 5.345 245.096634 18.662001 246.104355 37.695999 249.091339 5.26 257.132874 3.845 259.112244 8.965 260.1203 15.329 261.127625 100.0 264.114746 5.383 274.095306 5.043 274.135406 8.336 275.143585 49.396 276.15152 20.077 277.159454 14.427 279.138641 33.178001 289.160217 9.127 293.154999 8.489 297.169098 7.863 299.144073 10.141 317.154907 14.81 353.131866 26.400999 371.142487 15.789 373.138885 10.034 391.148438 11.846 END IONS BEGIN IONS TITLE=CCMSLIB00010134860 PEPMASS=485.19 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=MCE-DRUG NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[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@@]21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=BDSYKGHYMJNPAB-LICBFIPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134860 SCANS=5136 48.983883 9.761 57.033375 12.765 76.978767 10.74 91.053993 22.787001 93.069778 10.463 95.049324 8.036 105.069466 14.035 107.085571 10.641 117.069832 11.89 121.064743 100.0 131.085556 14.055 133.101044 19.539 135.080429 18.444 139.05574 8.788 143.085556 8.378 145.064957 18.077999 147.080429 9.68 159.080704 19.229 161.096466 15.524 165.071121 12.719 169.065277 11.234 171.057556 7.712 171.080643 22.565001 173.096649 12.951 173.516937 10.415 173.519852 13.671 183.080475 9.406 185.07341 15.634 187.075638 13.434 203.086609 10.706 209.09584 7.78 211.112579 8.207 222.104935 9.55 231.081802 9.938 239.143066 9.273 243.116669 8.301 245.097092 10.286 246.104462 15.492 259.112091 9.165 260.121918 9.102 261.128143 31.032 275.143799 19.809999 276.151703 14.306 277.159454 14.749 279.139069 22.468 289.160217 9.331 293.154999 8.679 297.169098 8.038 299.144073 10.368 317.154907 15.14 353.131866 26.990999 371.142487 16.142 373.138885 10.258 391.148438 12.111 END IONS BEGIN IONS TITLE=CCMSLIB00010134861 PEPMASS=485.19 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=MCE-DRUG NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[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@@]21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=BDSYKGHYMJNPAB-LICBFIPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134861 SCANS=5137 48.983883 9.761 57.033401 12.765 76.978767 10.74 91.053993 22.787001 93.069778 10.463 95.049324 8.036 105.069466 14.035 107.085571 10.641 117.069832 11.89 121.064743 100.0 131.085556 14.055 133.101227 19.539 135.080353 18.298 139.05574 8.788 143.085556 8.378 145.064957 18.077999 147.080429 9.68 159.080719 19.229 161.096375 15.524 165.071121 12.719 169.065277 11.234 171.080612 22.565001 173.096649 12.951 173.519852 13.671 183.080475 9.406 203.086609 10.706 209.09584 7.78 222.104935 9.55 231.081802 9.938 243.116669 8.301 245.097092 10.286 246.104462 15.492 259.112091 9.165 260.121918 9.102 261.128265 24.365 275.143555 8.027 276.15213 9.366 END IONS BEGIN IONS TITLE=CCMSLIB00010134862 PEPMASS=485.19 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=MCE-DRUG NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[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@@]21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=BDSYKGHYMJNPAB-LICBFIPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134862 SCANS=5138 121.064743 95.913002 133.100952 45.319 135.080414 41.875 171.08078 54.729 173.517654 38.169998 185.073486 57.301998 187.075684 36.054001 261.128143 100.0 275.144073 72.607002 276.151245 34.346001 277.158905 54.056999 279.138641 82.348 317.154022 54.577999 353.131714 98.922997 371.141785 59.160999 373.138885 37.598 391.148438 44.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010134863 PEPMASS=485.19 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=MCE-DRUG NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[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@@]21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=BDSYKGHYMJNPAB-LICBFIPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134863 SCANS=5139 57.033337 20.382 121.064751 100.0 133.100891 34.694 135.080521 45.574001 159.080688 22.542 161.096588 27.596001 171.057556 19.056 171.080551 45.951 173.516129 22.827999 185.073334 32.488998 187.075607 33.194 211.112579 20.278 239.143066 22.913 261.128021 76.678001 275.143616 45.410999 276.151733 35.348999 277.160034 33.007 279.139618 41.678001 289.160217 23.056 293.154999 21.445 297.169098 19.862 299.144073 25.618 317.155792 37.410999 353.13208 45.893002 371.143555 25.938999 END IONS BEGIN IONS TITLE=CCMSLIB00010134864 PEPMASS=512.059 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=MCE-DRUG NAME=cefmenoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 INCHIAUX=HJJDBAOLQAWBMH-YCRCPZNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134864 SCANS=5140 41.026096 0.43 41.03867 0.638 42.033905 0.484 44.979374 3.937 45.033558 0.869 51.022949 0.808 53.038567 4.966 55.029099 0.813 56.013123 0.697 56.979382 1.599 58.994999 0.354 59.990288 0.613 65.038322 0.915 67.029037 0.511 68.013107 0.419 68.036911 0.499 68.0494 2.841 69.044678 0.564 69.98716 0.786 70.98243 0.645 70.995033 0.395 71.990173 1.121 72.998001 1.017 78.033806 1.587 79.041626 0.742 80.049332 12.561 81.044731 0.393 82.982422 1.575 83.990265 1.331 85.010551 13.372 93.044716 1.529 94.039986 2.815 94.052612 0.84 94.995071 0.375 95.060303 2.524 96.04425 1.758 96.998062 1.987 97.010544 16.599001 97.993309 4.503 98.005745 1.721 98.97728 0.351 99.001045 2.342 99.025894 1.056 100.008972 2.09 100.99292 1.148 102.046455 0.357 105.04467 1.338 106.028679 1.642 106.039925 0.559 106.052513 4.715 107.036629 0.862 107.060326 5.94 108.044426 0.992 108.068115 1.047 109.075989 2.71 110.059853 0.963 111.001137 0.571 111.013687 3.211 112.008987 0.512 112.021492 36.085999 112.039368 0.745 113.0168 0.599 113.029358 0.966 114.000641 3.295 114.037277 0.795 116.027397 0.999 118.039917 0.557 118.052505 0.39 119.060295 1.081 120.055603 1.252 122.00589 2.051 123.001022 0.491 124.008957 7.598 124.021454 9.605 125.00415 100.0 125.006477 0.604 125.009537 0.472 125.014145 1.719 125.016846 0.68 125.026474 1.159 126.012001 32.109001 127.019844 2.737 128.027725 0.708 129.037064 0.741 133.039764 0.392 134.047638 1.075 134.058716 1.299 136.021591 0.547 137.016678 0.824 138.012054 1.59 139.019913 3.486 139.032486 19.440001 139.035812 0.367 140.016449 34.536999 140.027786 0.602 140.040451 1.895 140.999161 18.1 141.048111 3.822 144.022598 5.341 144.055634 0.372 146.071243 0.553 148.021545 0.35 149.016815 0.778 149.69696 0.369 149.703812 0.603 149.710007 0.901 149.712067 1.162 149.714294 1.48 149.716537 2.463 149.723816 0.943 149.730713 0.553 150.012085 1.015 150.024704 0.431 151.019943 1.286 151.032516 0.9 151.050247 1.102 151.991516 1.501 152.016022 7.896 152.040359 1.102 153.022949 6.184 154.006699 1.892 155.027435 0.872 155.981201 0.525 156.022644 12.747 156.047394 1.806 156.055649 0.443 157.0634 0.668 158.027267 1.034 158.071381 1.025 159.06636 0.329 162.024689 0.795 163.032516 2.525 165.023148 0.582 166.01889 0.789 166.030945 17.398001 167.027527 57.740002 168.010574 0.709 171.066574 0.472 172.074585 0.34 173.082275 1.484 173.517532 0.835 173.523544 1.549 173.526917 1.418 174.024826 1.32 174.033234 0.85 174.090027 0.458 175.032532 1.154 175.992615 0.446 176.027939 1.714 177.023117 0.798 178.043991 0.76 179.002625 6.304 180.010361 1.515 181.018143 9.576 182.026031 4.545 183.03392 1.627 184.074417 1.469 185.038513 1.667 185.082336 1.533 186.090103 1.217 188.027771 0.591 189.035965 0.989 190.019775 1.92 190.043686 1.656 191.027496 3.616 193.018402 1.258 195.004471 0.466 196.04187 1.13 197.049316 15.249 199.061646 0.412 200.027771 0.493 200.093292 0.337 201.044434 4.164 202.028519 2.713 202.043549 1.585 203.038895 1.412 203.051224 0.496 204.046646 0.378 204.989273 0.446 205.030731 0.753 205.054825 1.016 207.004395 0.806 208.000046 0.481 209.013199 6.766 210.003021 2.272 210.020676 1.834 210.077499 0.326 211.028915 5.285 211.085403 0.528 212.036591 3.838 213.044617 2.777 215.039062 0.895 215.990128 3.997 216.046646 0.894 217.054581 9.681 218.038803 0.553 218.062408 1.269 219.070053 1.214 222.015503 0.373 224.99115 0.721 230.049683 0.782 231.057724 0.782 232.000443 1.622 232.041107 0.849 232.065826 3.24 233.050232 0.724 234.999741 1.809 236.005814 0.376 241.039429 19.802999 242.049881 1.283 243.057571 1.405 244.041656 0.428 244.065475 15.214 245.04985 4.107 249.02681 6.603 250.010483 1.363 260.061554 1.004 262.021759 0.381 264.037231 1.514 265.021423 2.355 275.090393 1.142 276.037781 5.327 276.092804 1.453 277.02124 12.146 277.046021 11.203 278.029694 2.263 292.033203 1.423 293.040833 6.351 296.063934 3.257 308.064178 2.915 321.036346 0.731 324.059021 40.811001 352.053528 4.705 368.048615 4.118 396.04361 25.410999 512.057373 3.259 END IONS BEGIN IONS TITLE=CCMSLIB00010134865 PEPMASS=512.059 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=MCE-DRUG NAME=cefmenoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 INCHIAUX=HJJDBAOLQAWBMH-YCRCPZNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134865 SCANS=5141 44.979267 3.937 53.038418 4.966 65.038322 0.915 68.049263 2.841 71.989967 1.088 72.997879 1.017 80.049225 12.561 85.010445 13.372 93.044655 0.741 95.060143 1.836 96.044052 1.758 97.010437 16.599001 98.005646 1.721 99.000893 2.342 99.025894 1.056 100.992859 1.148 105.044548 1.338 106.02861 1.642 106.052368 2.328 107.036629 0.862 107.060249 5.94 108.044426 0.992 108.068008 1.047 109.075989 2.71 110.059853 0.963 111.013664 3.211 112.021446 36.085999 112.039368 0.745 113.029312 0.966 114.000526 3.295 114.037277 0.795 116.027397 0.999 122.005852 2.051 124.021423 9.605 125.004074 100.0 125.014145 1.719 125.026474 1.159 126.011955 32.109001 127.019806 2.737 128.027725 0.708 129.037064 0.741 134.047638 1.075 137.016449 0.824 139.032471 19.440001 140.016418 34.536999 140.040512 1.895 140.999146 18.1 141.048096 3.822 144.022598 5.341 149.712067 1.162 151.032578 0.9 151.050262 1.102 151.991516 1.501 152.016052 7.896 152.040359 1.102 153.022934 6.184 154.006699 1.892 156.022644 12.747 156.047318 1.806 158.027267 1.034 166.01889 0.789 166.031265 3.803 167.027557 57.740002 168.010574 0.709 173.517532 0.835 173.522552 1.549 173.527771 1.418 174.033234 0.85 176.027939 1.714 178.044174 0.76 179.00264 6.304 180.010361 1.515 181.018158 9.576 182.026062 4.545 183.03392 1.627 185.038635 1.667 189.036255 0.989 190.02005 0.839 190.044189 0.917 191.027527 1.575 193.018402 1.258 196.04187 1.13 197.049469 1.254 201.044434 4.164 202.028519 2.713 203.039047 1.412 205.055099 1.016 207.004227 0.797 209.013458 2.285 210.020569 1.834 211.028961 5.285 212.036591 3.838 213.044769 2.777 215.0392 0.895 215.990128 3.997 217.054871 4.356 224.99115 0.721 230.049683 0.782 231.057831 0.782 232.000671 1.622 232.040848 0.849 232.066055 3.24 233.050232 0.724 241.039474 19.802999 244.065826 4.276 245.049911 4.107 249.026901 6.603 260.061554 1.004 264.037231 1.514 265.021423 2.355 275.090393 1.142 276.038116 3.26 276.092712 0.836 277.020416 6.464 277.046478 11.203 278.029694 2.263 292.033203 1.423 293.040833 6.351 296.063934 3.257 308.064178 2.915 321.036346 0.731 324.059021 40.811001 352.053528 4.705 368.048615 4.118 396.04361 25.410999 512.057373 3.259 END IONS BEGIN IONS TITLE=CCMSLIB00010134866 PEPMASS=512.059 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=MCE-DRUG NAME=cefmenoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 INCHIAUX=HJJDBAOLQAWBMH-YCRCPZNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134866 SCANS=5142 44.979267 3.937 53.038418 4.966 65.038322 0.915 68.049263 2.841 71.989967 1.088 72.997879 1.017 80.049225 12.561 85.010429 13.372 93.044655 0.741 95.060143 1.836 96.044052 1.758 97.010437 16.599001 98.005646 1.721 99.000893 2.342 99.025894 1.056 100.992859 1.148 105.044548 1.338 106.02861 1.642 106.052368 2.328 107.036629 0.862 107.060188 5.94 108.044426 0.992 108.068008 1.047 110.059853 0.963 111.013664 3.211 112.021408 36.085999 112.039368 0.745 113.029312 0.966 114.000526 3.295 114.037277 0.795 116.027397 0.999 122.005852 2.051 124.021423 9.605 125.004066 100.0 125.014145 1.719 125.026474 1.159 126.011917 32.109001 127.019806 2.737 128.027725 0.708 129.037064 0.741 134.047638 1.075 137.016449 0.824 139.03241 19.059 140.016403 34.536999 140.040512 1.895 140.999115 18.1 141.04805 3.822 144.022598 5.341 151.032578 0.9 151.050262 1.102 151.991516 1.501 152.01535 7.882 153.022934 6.184 154.006699 1.892 156.022583 7.601 158.027267 1.034 166.01889 0.789 166.031265 3.803 167.027573 19.972 168.010574 0.709 173.527771 1.418 176.027939 1.714 178.044174 0.76 179.00264 6.304 180.010086 0.88 181.018127 9.576 182.025955 4.545 183.03392 1.627 189.036255 0.989 190.02005 0.839 190.044189 0.917 191.027527 1.575 193.018204 1.258 197.049866 0.758 203.039047 1.412 205.055099 1.016 207.004227 0.797 209.013458 2.285 211.029022 4.049 215.0392 0.895 217.054871 4.356 224.99115 0.721 230.049683 0.782 231.058121 0.77 232.000671 1.622 232.040848 0.849 232.066101 3.24 233.050232 0.724 244.065933 3.699 245.050079 4.107 249.027222 2.863 END IONS BEGIN IONS TITLE=CCMSLIB00010134867 PEPMASS=512.059 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=MCE-DRUG NAME=cefmenoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 INCHIAUX=HJJDBAOLQAWBMH-YCRCPZNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134867 SCANS=5143 107.060432 2.14 109.076088 5.057 112.021591 18.552 125.004112 2.163 126.012268 5.538 139.032547 19.882 140.999893 1.896 141.048035 4.501 152.016495 12.63 156.02269 13.484 167.027557 51.928001 173.517532 2.045 181.018784 2.196 182.02681 1.778 196.041702 2.023 201.044464 5.256 202.028442 3.32 210.020096 2.555 211.028854 6.842 212.036545 4.946 213.044647 3.894 215.989746 4.838 232.065948 2.4 241.039276 48.369999 244.065887 3.775 245.049286 3.449 249.026443 9.044 264.036438 1.793 265.021301 3.263 275.089661 2.799 276.038116 6.734 276.092712 2.048 277.02002 10.469 277.046143 27.299 278.029114 3.487 292.032501 3.209 293.040558 11.801 296.063538 7.981 308.063995 7.142 321.036346 1.791 324.058624 100.0 352.052979 11.529 368.04776 10.091 396.043182 62.265999 512.057373 7.986 END IONS BEGIN IONS TITLE=CCMSLIB00010134868 PEPMASS=512.059 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=MCE-DRUG NAME=cefmenoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 INCHIAUX=HJJDBAOLQAWBMH-YCRCPZNHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134868 SCANS=5144 85.010651 1.348 107.060295 6.704 109.075912 4.694 112.021469 25.263 125.00425 4.919 126.012032 10.746 139.032486 33.667 140.016525 5.031 140.999146 3.231 141.048172 6.599 149.712067 2.013 152.016449 13.676 152.040359 1.908 156.022675 22.076 156.047318 3.128 167.027557 100.0 173.522552 2.682 174.033234 1.472 180.010529 2.624 181.018036 3.656 182.026047 2.009 185.038635 2.887 193.018661 1.752 196.041992 1.957 197.04924 2.171 201.044418 7.211 202.028549 4.699 210.020828 3.177 211.028976 9.152 212.036606 6.646 213.04483 4.809 215.990311 6.922 231.057556 1.354 232.066025 5.176 241.039658 34.296001 244.065704 7.406 245.049973 4.188 249.027023 11.436 260.061554 1.74 264.037598 2.622 265.021515 4.079 275.091339 1.56 276.038116 5.646 277.02066 11.196 277.046814 19.402 278.03006 3.919 292.033875 2.464 293.041046 10.999 296.064362 5.107 308.064453 3.71 324.059448 63.657001 352.054352 5.415 368.0495 7.053 396.044708 16.909 END IONS BEGIN IONS TITLE=CCMSLIB00010134869 PEPMASS=289.227 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=MCE-DRUG NAME=bupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) INCHIAUX=LEBVLXFERQHONN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134869 SCANS=5145 41.038685 0.354 42.033894 0.299 44.049526 0.097 53.013462 0.046 53.038673 0.02 54.01009 0.017 55.054256 0.821 56.049477 4.467 56.052628 0.048 56.964684 0.06 57.06987 2.113 65.038582 0.045 67.054192 0.344 68.049461 0.046 69.057297 0.068 69.069855 0.108 70.065056 1.181 72.30883 0.039 79.020981 0.114 79.054222 0.024 82.065094 0.151 83.073128 0.067 84.080696 17.667999 84.083092 0.13 84.086258 0.347 84.089645 0.251 84.092331 0.168 84.095932 0.076 88.075623 0.08 95.04911 0.027 96.08078 0.055 98.089287 0.037 98.096367 14.486 98.100182 0.045 98.103027 0.166 98.107895 0.184 98.111145 0.124 98.115822 0.054 105.069885 0.076 106.065109 0.077 106.08606 0.154 107.072952 0.082 112.112053 1.146 122.096535 0.057 123.08046 0.057 132.080811 0.095 138.127792 0.103 140.110458 0.168 140.117615 0.545 140.122879 0.428 140.129257 0.231 140.133453 0.02 140.136917 0.169 140.14328 100.0 140.148743 0.242 140.153122 2.023 140.16301 0.828 140.168716 0.787 140.176422 0.308 140.183243 0.157 140.190628 0.093 140.198273 0.058 140.205154 0.039 141.146729 0.04 149.715393 0.047 149.718002 0.021 150.09137 0.532 173.526062 0.041 184.042114 0.033 218.075363 0.063 220.060059 0.063 229.064987 0.062 289.152344 0.118 289.197754 0.036 289.22818 18.117001 289.292572 0.635 289.32666 0.049 END IONS BEGIN IONS TITLE=CCMSLIB00010134870 PEPMASS=289.227 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=MCE-DRUG NAME=bupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) INCHIAUX=LEBVLXFERQHONN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134870 SCANS=5146 41.038742 0.229 42.033848 0.162 44.049469 0.059 55.054203 0.24 56.049412 2.449 56.052628 0.048 56.964684 0.06 57.069817 2.047 67.054131 0.242 70.064995 1.181 72.30883 0.039 79.020981 0.114 82.065041 0.136 83.073441 0.067 84.08065 17.667999 84.086258 0.347 84.089645 0.251 84.092331 0.168 84.095932 0.076 88.075623 0.08 96.08075 0.055 98.089287 0.037 98.096329 14.486 98.103027 0.166 98.107895 0.184 98.111145 0.124 98.115822 0.054 105.069908 0.076 106.08606 0.154 107.072983 0.074 112.112045 1.146 122.096535 0.057 123.080452 0.057 132.080811 0.095 138.127792 0.103 140.110458 0.168 140.117615 0.545 140.122879 0.428 140.129257 0.231 140.14325 100.0 140.153198 2.023 140.16301 0.828 140.168686 0.787 140.176422 0.308 140.183243 0.157 140.190628 0.093 140.198273 0.058 140.205154 0.039 141.146729 0.04 150.091385 0.532 173.526062 0.041 184.042114 0.033 218.075363 0.063 220.060059 0.063 229.064987 0.062 289.152344 0.118 289.197754 0.036 289.22818 18.117001 289.292572 0.635 289.32666 0.049 END IONS BEGIN IONS TITLE=CCMSLIB00010134871 PEPMASS=289.227 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=MCE-DRUG NAME=bupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) INCHIAUX=LEBVLXFERQHONN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134871 SCANS=5147 41.038635 0.359 42.033848 0.253 44.049469 0.092 55.054203 0.376 56.049408 3.839 56.052628 0.075 56.964684 0.094 57.069809 3.208 67.054131 0.38 70.064995 1.851 79.020996 0.072 82.065041 0.213 83.07325 0.105 84.08065 27.694 84.086258 0.544 84.089645 0.394 84.092331 0.263 84.095932 0.119 88.075645 0.102 96.08075 0.086 98.096329 22.705999 98.103027 0.26 98.107895 0.289 98.111145 0.194 98.115822 0.085 105.069908 0.12 107.072983 0.116 112.112053 1.797 122.096535 0.09 123.080452 0.089 132.080811 0.148 138.127792 0.161 140.117722 0.55 140.122803 0.344 140.143341 100.0 140.152847 1.909 140.163086 0.751 140.169006 0.799 140.176498 0.333 140.183334 0.17 140.190704 0.071 140.197784 0.069 150.091492 0.312 173.525421 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010134872 PEPMASS=289.227 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=MCE-DRUG NAME=bupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) INCHIAUX=LEBVLXFERQHONN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134872 SCANS=5148 41.039181 0.037 56.049728 0.034 57.069927 0.084 70.064888 0.042 79.021126 0.072 83.073822 0.034 84.08075 0.463 88.0756 0.08 98.089287 0.037 98.096352 0.834 106.086113 0.154 112.111847 0.058 140.110458 0.168 140.117554 0.545 140.122925 0.428 140.143311 100.0 140.152893 2.023 140.163437 0.536 140.168915 0.787 140.17662 0.308 140.183136 0.157 140.19075 0.093 140.198639 0.058 141.146729 0.04 150.091522 0.532 173.52681 0.035 184.042114 0.033 218.075363 0.063 289.197754 0.036 289.228851 2.398 289.294098 0.385 END IONS BEGIN IONS TITLE=CCMSLIB00010134873 PEPMASS=289.227 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=MCE-DRUG NAME=bupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) INCHIAUX=LEBVLXFERQHONN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134873 SCANS=5149 41.038971 0.052 57.070084 0.05 72.30883 0.055 79.020882 0.161 84.080742 0.113 98.096245 0.164 106.085876 0.065 140.129257 0.326 140.143066 100.0 140.154236 1.385 140.162704 1.17 140.168137 0.863 140.176117 0.366 140.183289 0.199 140.190414 0.109 140.205154 0.055 150.091095 0.436 220.060059 0.089 229.064987 0.088 289.152344 0.167 289.228088 25.601999 289.291626 0.898 289.32666 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010134874 PEPMASS=474.173 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=MCE-DRUG NAME=Leucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134874 SCANS=5150 43.029156 1.525 54.033871 0.604 56.049538 1.104 60.055637 1.148 65.038597 23.341 68.049461 2.961 69.032166 1.691 69.044708 1.453 77.038567 0.68 79.054192 2.486 81.044716 0.652 86.034866 4.607 92.049477 14.733 93.044746 10.1 94.039955 0.698 95.049156 0.949 95.060425 3.164 96.04451 0.493 96.055641 2.875 97.039665 0.681 103.054222 0.892 105.033539 1.535 105.057289 0.653 106.065109 6.389 107.023994 4.123 107.072838 1.264 108.055595 0.727 110.034988 0.569 110.060097 1.565 110.071342 1.774 111.053986 3.013 112.06179 0.762 113.045769 7.569 120.04438 70.191002 120.052872 1.201 120.055573 0.523 120.080917 0.501 121.039665 3.211 121.050911 2.331 123.030212 0.468 123.066597 0.6 124.050583 3.433 125.034546 3.119 127.061447 0.738 130.065186 0.62 132.044525 0.494 134.035095 0.506 134.060059 13.94 135.066528 2.636 137.045822 1.009 137.082184 0.843 138.066208 9.083 138.077423 2.495 139.049164 4.068 139.061386 0.724 140.056763 3.98 148.039352 0.562 148.061813 1.87 149.045853 10.96 149.713577 0.715 149.716309 3.25 149.718643 0.495 151.061661 1.865 152.056717 10.833 152.093155 0.829 153.040817 0.464 156.076752 1.628 158.060165 2.232 162.077545 0.813 163.061554 8.934 164.056793 1.885 165.064651 14.157 166.06427 0.505 166.072479 93.544998 167.043961 24.972 167.048264 0.514 167.069672 0.504 167.075455 2.427 173.52092 1.604 173.524307 2.053 173.526794 0.8 178.072723 3.171 179.08046 1.633 180.088196 32.285999 181.072144 4.552 189.065903 0.612 208.083237 57.054001 256.119507 0.436 271.13089 5.65 273.146149 0.889 299.125549 26.104 317.136322 4.104 327.1203 100.0 345.130707 8.625 474.171936 1.322 END IONS BEGIN IONS TITLE=CCMSLIB00010134875 PEPMASS=474.173 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=MCE-DRUG NAME=Leucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134875 SCANS=5151 86.034645 1.39 92.049232 1.122 93.04467 1.789 105.033501 1.535 106.064987 4.443 107.072723 1.264 113.045624 3.55 120.044304 70.191002 120.052872 1.201 134.059967 13.94 135.066483 1.081 138.065903 1.167 140.056732 3.98 149.045807 1.647 151.061829 1.865 152.056671 9.276 156.076538 1.043 158.06012 2.169 163.061523 7.138 164.056778 1.242 165.064606 12.171 166.072464 93.544998 167.043991 10.441 167.075287 2.427 173.520126 1.604 173.524078 2.053 178.072754 3.171 179.080414 1.417 180.088181 32.112999 181.072159 1.477 208.083267 57.054001 271.131165 5.65 299.125977 10.056 317.136566 4.104 327.1203 100.0 345.130707 8.625 474.171936 1.322 END IONS BEGIN IONS TITLE=CCMSLIB00010134876 PEPMASS=474.173 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=MCE-DRUG NAME=Leucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134876 SCANS=5152 86.034645 1.486 92.049232 1.2 93.04467 1.913 105.033501 1.641 106.064987 4.75 107.072723 1.351 113.045624 3.795 120.044304 75.035004 120.052872 1.284 134.059967 14.902 135.066483 1.156 138.065903 1.248 140.056732 4.254 149.045807 1.761 151.061829 1.994 152.056671 9.916 156.076538 1.115 158.06012 2.319 163.061523 7.63 164.056778 1.327 165.064606 13.011 166.072495 100.0 167.043991 11.162 167.076279 1.643 173.524078 2.195 178.072754 3.39 179.080414 1.515 180.088181 34.328999 181.072159 1.579 208.083313 60.991001 271.131165 6.039 299.126343 10.75 317.136902 4.387 327.121033 2.29 END IONS BEGIN IONS TITLE=CCMSLIB00010134877 PEPMASS=474.173 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=MCE-DRUG NAME=Leucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134877 SCANS=5153 166.072311 5.344 167.074905 2.427 173.524063 1.505 208.082886 6.302 299.125519 8.041 317.136108 3.252 327.120331 100.0 345.130615 4.402 END IONS BEGIN IONS TITLE=CCMSLIB00010134878 PEPMASS=474.173 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=MCE-DRUG NAME=Leucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134878 SCANS=5154 166.071991 4.282 167.075012 2.084 173.520126 1.659 327.12027 100.0 345.130768 8.917 474.171936 1.366 END IONS BEGIN IONS TITLE=CCMSLIB00010134879 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134879 SCANS=5155 40.028141 0.087 41.038654 0.536 42.033913 1.494 43.01791 0.109 43.054363 0.097 44.530834 0.146 46.245277 0.452 46.247829 0.33 50.015163 0.143 51.022976 0.791 53.038647 0.354 55.05426 1.44 58.02877 3.007 59.029179 0.163 59.775463 0.078 62.01511 0.279 63.022942 0.995 65.038574 8.893 67.054237 0.692 69.069855 3.514 74.015144 0.077 75.022911 0.195 77.002167 0.367 77.01976 0.102 77.038567 3.336 78.046394 1.313 79.05423 1.43 81.069855 5.435 83.029144 3.189 83.085495 0.804 86.015106 0.085 87.02285 0.085 89.038567 1.551 90.046425 0.801 91.054222 21.375999 91.056999 0.254 92.062042 0.272 93.013443 0.151 93.057335 0.111 93.069878 2.872 95.049141 3.324 95.085548 0.678 98.015114 0.669 99.022926 1.708 102.04641 0.211 103.054237 2.38 104.049461 0.093 104.06205 2.204 105.044708 0.597 105.069908 1.261 106.06517 0.11 106.077583 0.343 107.049217 0.133 107.072937 0.112 108.080841 0.154 109.044823 14.425 109.047165 0.08 109.064827 1.315 113.019852 0.082 115.054245 3.435 116.049576 0.097 116.062088 0.291 117.05732 0.508 117.067497 0.074 117.069885 8.673 117.072128 0.151 118.065163 2.32 118.07769 0.337 119.029167 0.717 119.049538 0.263 119.06041 0.474 119.085564 3.615 119.999626 0.098 120.037003 0.132 120.080902 0.128 121.007286 0.107 121.064819 0.247 121.08873 0.08 121.101189 0.311 122.015129 0.437 123.022949 0.221 123.060493 0.268 125.038567 0.139 127.035431 0.433 127.054222 0.251 128.062088 2.295 129.069916 1.006 130.06517 3.355 130.077728 0.178 131.029129 0.075 131.072998 3.056 131.085831 0.336 132.080856 1.975 133.025925 0.12 133.044876 3.424 133.064651 0.257 133.088654 2.013 133.101227 0.601 134.072784 0.345 137.03978 0.198 137.096146 2.304 139.035446 1.062 139.054214 0.232 140.062134 0.167 141.025909 0.247 141.051117 0.177 141.069901 5.83 141.072571 0.084 142.077774 6.571 143.072998 0.114 143.085739 0.188 144.036972 0.337 144.080811 0.908 144.093369 0.152 145.044922 0.106 145.06485 0.368 145.088638 2.427 145.101318 0.457 146.052658 1.165 146.060165 8.785 146.096466 9.107 147.035355 1.036 147.041595 0.085 147.060501 0.127 147.067902 0.655 147.091721 1.603 147.103836 0.151 148.075668 0.104 149.038605 0.126 149.702332 0.112 149.705276 0.141 149.708344 0.165 149.713776 0.194 149.716064 0.63 149.722458 0.179 149.730286 0.109 150.046326 0.31 150.0914 4.791 151.035446 0.411 151.054184 0.168 152.06218 0.122 153.051056 0.989 153.070023 0.124 155.060394 0.181 155.085617 0.516 157.044922 0.314 158.033997 0.14 158.09668 0.667 159.001984 0.264 159.010681 0.651 159.01709 0.525 159.034683 0.146 159.041718 100.0 159.049515 0.19 159.060486 0.211 159.066498 0.626 159.072571 0.755 159.081482 0.252 159.090088 0.158 160.06839 0.184 160.075882 2.557 160.089401 0.163 160.104294 0.225 160.108154 0.117 160.112137 41.672001 160.11998 0.32 160.12326 0.273 161.057449 0.075 161.076111 0.094 161.119995 1.373 163.054855 0.196 164.043304 0.385 165.051193 0.564 165.069992 0.286 168.037079 0.549 169.044998 0.157 169.064896 0.219 170.05275 3.428 170.109207 0.302 171.060577 1.715 173.051025 0.187 173.057526 7.883 173.517029 0.182 173.521469 0.267 173.522202 0.234 173.524445 0.351 173.527008 0.311 173.534088 0.171 174.091797 0.763 175.0354 0.168 175.099365 0.987 176.107239 0.935 177.051254 3.398 178.077927 0.262 178.103806 0.244 178.11348 0.339 178.122787 71.307999 178.131912 0.531 178.134552 0.183 178.140945 0.173 178.159134 0.206 179.085648 0.235 183.041809 0.396 183.060715 0.178 185.039001 0.079 185.057556 1.947 187.036774 0.335 187.054855 0.214 188.043396 0.519 188.062408 0.084 189.051208 0.428 189.069992 0.082 190.058914 0.468 190.123215 0.245 191.056595 0.115 191.066788 13.387 195.041794 0.657 196.049591 3.129 197.057434 4.445 198.065338 0.265 199.073059 1.135 199.092087 0.138 200.068436 0.315 209.057571 0.433 210.065445 0.2 211.054382 0.105 211.073196 12.871 213.07016 0.137 219.098114 0.085 223.048172 0.085 224.081223 0.197 226.077896 0.141 239.085846 0.208 239.090286 0.199 239.092957 0.175 239.104462 27.954 239.118805 0.156 240.081161 0.265 241.088974 0.226 241.120224 5.63 242.09671 0.105 244.112183 0.083 246.065491 0.119 250.078247 0.076 251.073242 0.114 289.120667 0.272 303.135986 0.269 348.156921 4.041 357.181213 0.15 371.198517 0.617 376.205933 0.344 386.221283 0.703 388.224426 0.192 416.154633 0.177 416.219879 19.933001 517.267029 2.471 END IONS BEGIN IONS TITLE=CCMSLIB00010134880 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134880 SCANS=5156 46.245277 0.452 46.247829 0.33 53.038734 0.16 55.054241 1.44 67.054199 0.692 69.069847 3.514 79.054214 0.929 81.069847 5.435 83.085495 0.804 91.054222 3.022 93.069832 0.519 95.049271 0.145 95.085541 0.678 103.054527 0.175 105.069969 0.289 106.077583 0.343 109.045113 0.418 115.054367 0.195 117.069916 1.839 118.065224 0.336 118.07769 0.337 119.049538 0.263 119.085579 3.615 129.070129 0.152 131.085876 0.336 132.081039 0.379 133.044952 0.276 133.064651 0.257 133.101273 0.526 134.072784 0.345 137.096161 0.808 143.085785 0.188 145.08847 0.212 145.101547 0.436 146.060165 8.785 146.09639 0.314 147.067902 0.655 147.091736 0.473 147.103836 0.151 149.708023 0.153 150.091492 0.225 153.05101 0.625 158.09668 0.667 159.001984 0.264 159.010681 0.651 159.01709 0.525 159.041748 100.0 159.066498 0.626 159.072571 0.755 159.081482 0.252 159.090088 0.158 160.075897 2.557 160.089401 0.163 160.112167 16.160999 160.123734 0.273 173.057571 7.883 173.517029 0.182 173.520126 0.267 173.523148 0.319 173.527008 0.311 173.534088 0.171 174.091797 0.763 175.099365 0.987 176.107239 0.935 177.051773 0.17 178.104446 0.244 178.122849 26.455 178.140945 0.173 178.159134 0.206 185.057602 1.947 187.036774 0.335 190.123215 0.245 191.066681 0.289 197.057541 1.018 199.073059 1.135 199.092087 0.138 200.068436 0.315 211.073441 1.62 239.104416 11.811 241.120239 5.63 289.120667 0.272 303.135986 0.269 348.156921 4.041 357.181213 0.15 371.198517 0.617 376.205933 0.344 386.221283 0.703 388.224426 0.192 416.154633 0.177 416.219879 19.933001 517.267029 2.471 END IONS BEGIN IONS TITLE=CCMSLIB00010134881 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134881 SCANS=5157 53.038734 0.16 55.054249 1.44 67.054199 0.692 69.069855 3.514 79.054214 0.929 81.069847 5.435 83.085495 0.804 91.054222 3.022 93.069832 0.519 95.049271 0.145 95.085541 0.678 103.054527 0.175 105.069969 0.289 106.077583 0.343 109.045113 0.418 115.054367 0.195 117.069916 1.839 118.065224 0.336 118.07769 0.337 119.049538 0.263 119.085587 3.615 129.070129 0.152 131.085876 0.336 132.081039 0.379 133.044952 0.276 133.064651 0.257 133.101486 0.274 134.072784 0.345 137.096161 0.808 143.085785 0.188 145.08847 0.212 145.101547 0.436 146.060165 8.785 146.09639 0.314 147.067902 0.655 147.091736 0.473 147.103836 0.151 150.091492 0.225 153.05101 0.625 158.09668 0.667 159.001984 0.264 159.010681 0.651 159.01709 0.525 159.041748 100.0 159.066498 0.626 159.072571 0.755 159.081482 0.252 159.090088 0.158 160.075897 2.557 160.089401 0.163 160.112244 9.115 173.057556 7.883 173.517029 0.182 173.522339 0.319 174.091797 0.763 175.099442 0.764 176.107254 0.935 177.051773 0.17 178.104492 0.244 178.123047 4.151 185.057587 1.947 187.037048 0.239 191.066681 0.289 197.057541 1.018 199.073059 1.135 199.092087 0.138 200.068436 0.315 211.073471 1.62 239.104691 1.704 241.120422 2.851 289.120667 0.272 303.135986 0.269 357.181213 0.15 371.198517 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010134882 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134882 SCANS=5158 46.245277 1.204 46.247841 0.913 55.054192 0.699 67.054222 0.999 69.069778 0.743 81.06987 2.408 83.085495 1.818 119.085548 3.911 133.101166 1.99 146.059967 1.586 159.041763 12.229 160.112137 61.088001 160.123734 1.034 173.057678 3.167 173.520126 1.008 173.527008 1.177 175.099304 3.73 176.107162 1.27 178.104401 0.652 178.122833 100.0 178.159134 0.778 185.057632 0.787 187.036591 1.267 190.123215 0.927 211.073318 1.879 239.104401 44.647999 241.120193 21.280001 348.156921 15.275 376.205933 1.299 386.221283 2.659 388.224426 0.726 416.219666 60.179001 END IONS BEGIN IONS TITLE=CCMSLIB00010134883 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134883 SCANS=5159 46.245277 2.269 46.247822 1.654 149.708023 0.766 160.112015 7.975 173.524033 1.491 173.534088 0.858 178.122757 26.820999 178.140945 0.868 239.104294 6.486 241.119217 1.175 348.157074 3.211 416.154633 0.886 416.220032 100.0 517.267029 12.397 END IONS BEGIN IONS TITLE=CCMSLIB00010134884 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134884 SCANS=5160 53.038734 0.16 55.054314 1.44 67.054291 0.692 69.069908 3.514 79.054268 0.929 81.069908 5.435 83.085564 0.804 91.054283 3.022 93.069885 0.519 95.049271 0.145 95.085648 0.678 103.054527 0.175 105.070023 0.289 106.077644 0.343 109.045113 0.418 115.054367 0.195 117.069962 1.839 118.065224 0.336 118.077896 0.337 119.049538 0.263 119.085663 3.615 129.070129 0.152 131.085876 0.336 132.0811 0.379 133.044952 0.276 133.064651 0.257 133.101486 0.274 134.072784 0.345 137.096207 0.808 143.085785 0.188 145.08847 0.212 145.101547 0.436 146.060211 8.785 146.09639 0.314 147.067993 0.655 147.091751 0.473 147.103836 0.151 150.091553 0.225 153.050919 0.625 158.096756 0.667 159.001984 0.264 159.010681 0.651 159.01709 0.525 159.041779 100.0 159.066498 0.626 159.072617 0.755 159.081482 0.252 159.090088 0.158 160.075928 2.557 160.089401 0.163 160.112259 9.115 173.057556 7.883 173.517029 0.182 174.091705 0.763 175.099503 0.764 176.107285 0.935 177.051773 0.17 178.104355 0.244 178.123077 4.151 185.057587 1.947 187.037048 0.239 191.066681 0.289 197.057556 1.018 199.073044 1.135 199.092087 0.138 200.068436 0.315 211.073441 1.62 239.104706 1.704 241.120392 2.851 289.119934 0.272 303.135986 0.269 357.181213 0.15 371.197937 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010134885 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134885 SCANS=5161 46.245277 1.204 46.247841 0.913 55.054192 0.699 67.054237 0.999 69.069778 0.743 81.069832 2.408 83.085495 1.818 119.085472 3.911 133.101044 1.99 146.059967 1.586 159.041733 12.229 160.112091 61.088001 160.123734 1.034 173.05751 3.167 173.520126 1.008 175.099274 3.73 176.107162 1.27 178.122772 100.0 178.159134 0.778 185.057632 0.787 187.036591 1.267 190.123215 0.927 211.073318 1.879 239.104324 44.647999 241.120132 21.280001 348.156799 15.275 376.205933 1.299 386.221222 2.659 388.224426 0.726 416.219513 60.179001 END IONS BEGIN IONS TITLE=CCMSLIB00010134886 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Siponimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ INCHIAUX=KIHYPELVXPAIDH-HNSNBQBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134886 SCANS=5162 46.245277 2.269 46.247959 1.654 149.708023 0.766 160.112198 7.975 173.524033 1.491 178.122894 26.820999 178.140945 0.868 239.104446 6.486 241.119217 1.175 348.157043 3.211 416.220093 100.0 517.266907 12.397 END IONS BEGIN IONS TITLE=CCMSLIB00010134887 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134887 SCANS=5163 41.038624 0.787 42.033859 2.04 43.017841 1.388 43.041649 0.646 44.049488 1.25 50.015171 0.237 51.022995 4.344 52.030811 0.143 53.038616 0.385 55.017811 0.564 55.054199 2.799 56.049492 3.172 57.033401 0.541 57.057304 5.59 57.069809 0.461 58.065052 7.832 58.069996 0.139 59.930183 0.776 60.044353 0.281 62.015179 0.125 63.022964 0.684 65.038605 8.177 67.054153 6.68 67.058144 0.155 68.049446 2.396 69.033409 0.202 69.069817 0.746 70.065041 0.948 77.038559 1.823 78.046425 0.235 79.054153 0.167 80.049492 0.599 81.044762 0.166 81.05732 0.668 81.069756 0.45 82.065086 0.618 83.072906 0.994 83.085426 0.271 85.064812 0.151 91.05088 0.103 91.054245 19.766001 91.057068 0.269 91.061035 0.148 93.057381 0.129 93.069855 5.582 94.065147 0.776 95.049156 7.478 95.051926 0.108 95.060379 0.095 95.072914 0.247 95.085518 0.526 96.08078 2.52 98.09642 10.446 101.003044 1.915 105.044769 0.588 109.088615 0.135 111.080421 0.351 118.967361 0.671 124.086365 0.138 124.112213 0.866 142.096466 0.523 142.101883 0.427 142.122711 100.0 142.132645 1.809 142.142944 0.621 142.148849 0.76 142.156525 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010134888 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134888 SCANS=5164 41.038589 0.787 42.033817 2.04 43.017841 1.388 43.041649 0.646 44.049458 1.25 51.022907 0.15 53.038513 0.311 55.017792 0.564 55.05418 2.799 56.049412 1.186 57.033401 0.541 57.057243 4.077 57.069809 0.461 58.065052 7.832 58.069996 0.139 59.930183 0.776 60.044353 0.281 65.038498 0.565 67.054131 6.68 67.058144 0.155 68.04937 1.285 69.033409 0.202 69.069771 0.746 70.06501 0.948 77.038467 1.135 79.054085 0.167 81.044762 0.166 81.069756 0.45 82.065063 0.618 83.072868 0.994 83.085426 0.271 85.064812 0.151 91.054153 4.895 91.061035 0.148 93.069809 5.582 94.065117 0.215 95.049072 2.807 95.0728 0.172 95.085442 0.296 96.080719 1.068 98.096375 10.446 101.003044 1.915 105.044762 0.588 109.088615 0.135 111.080421 0.351 118.967361 0.671 124.086365 0.138 124.112213 0.866 142.096466 0.523 142.101883 0.427 142.122711 100.0 142.132645 1.809 142.142944 0.621 142.148849 0.76 142.156525 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010134889 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134889 SCANS=5165 41.038589 6.122 42.033817 15.856 43.017841 10.788 43.041649 5.024 44.049458 9.717 51.022907 1.163 53.038513 2.415 55.017792 4.387 55.05418 21.761 56.049412 9.223 57.033401 4.208 57.057243 31.693001 57.069809 3.585 58.065056 60.886002 58.069996 1.084 59.930183 6.037 60.044353 2.184 65.038498 4.396 67.054131 51.93 67.058144 1.208 68.04937 9.986 69.033409 1.569 69.069771 5.797 70.06501 7.368 77.038467 8.827 79.054085 1.3 81.044762 1.289 81.069756 3.498 82.065063 4.807 83.072868 7.729 83.085426 2.107 85.064812 1.173 91.054153 38.054001 91.061035 1.151 93.069809 43.395 94.065117 1.672 95.049072 21.825001 95.0728 1.336 95.085442 2.305 96.080719 8.302 98.096375 81.211998 105.044762 4.573 109.088615 1.052 111.080421 2.732 124.112213 6.731 142.122772 100.0 142.132629 1.718 END IONS BEGIN IONS TITLE=CCMSLIB00010134890 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134890 SCANS=5166 58.065006 0.183 93.069839 0.363 98.096359 0.375 101.003044 1.915 118.967361 0.671 124.086365 0.138 124.112206 0.359 142.096466 0.523 142.101883 0.427 142.122696 100.0 142.132645 1.809 142.142944 0.621 142.148849 0.76 142.156525 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010134891 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134891 SCANS=5167 41.038567 5.921 42.033798 16.577999 43.017818 9.753 43.041622 5.253 44.049431 10.16 53.038528 2.525 55.017757 3.816 55.054146 22.752001 56.049385 9.643 57.033382 4.4 57.057217 33.136002 57.069767 3.748 58.065025 63.657001 58.069973 1.127 59.930149 6.311 60.044331 2.284 65.038452 4.596 67.054092 54.293999 67.058167 1.262 68.049332 9.643 69.033455 1.383 69.06974 6.061 70.06498 7.614 77.038452 9.229 79.054054 1.359 81.069748 3.526 82.065063 5.026 83.072823 8.081 83.085373 2.203 85.064842 1.227 91.054108 39.785999 93.069771 45.370998 94.065193 1.703 95.049019 22.819 95.085335 2.41 96.080673 8.68 98.096329 84.910004 105.044632 4.781 111.08036 2.857 124.11216 7.037 142.122711 100.0 142.132538 1.614 END IONS BEGIN IONS TITLE=CCMSLIB00010134892 PEPMASS=142.123 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=MCE-DRUG NAME=Tropine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(O)C2 INCHI=InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHIAUX=CYHOMWAPJJPNMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134892 SCANS=5168 58.065037 0.183 93.069901 0.363 98.096428 0.375 101.00322 0.28 118.967407 0.671 124.112206 0.359 142.096527 0.523 142.101883 0.427 142.122726 100.0 142.132599 1.809 142.143005 0.621 142.148911 0.76 142.156525 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010134893 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134893 SCANS=5169 41.038681 8.093 41.779572 0.221 42.033932 5.654 44.049576 1.328 51.022987 0.383 52.030796 0.478 53.038647 0.899 54.033897 14.675 55.041733 0.44 55.054283 6.028 56.013145 5.944 56.049534 15.558 57.057358 2.859 57.069935 0.375 58.028801 0.972 63.022964 0.409 65.038589 4.568 67.041656 3.719 67.054214 24.966999 67.056366 0.278 68.0495 7.172 68.062088 0.403 69.057304 2.104 69.069893 2.024 70.065155 4.209 74.015198 0.479 75.023003 0.3 77.038628 0.569 79.041649 1.159 79.05426 1.371 80.0495 1.425 81.033478 0.414 81.05735 1.878 81.069916 0.85 82.028732 5.269 82.065132 5.02 83.072968 1.464 84.080765 21.115 86.096283 6.488 87.023018 0.742 89.038712 0.23 91.054253 0.276 92.049492 1.016 93.057259 0.274 94.06517 8.018 95.049194 0.836 95.085564 1.151 96.044373 0.699 96.080818 75.695999 96.083839 0.994 98.015167 0.877 98.096466 41.152 98.100159 0.434 99.023079 0.44 99.055283 0.589 108.080856 0.445 109.088715 0.649 110.015297 0.207 110.060036 13.581 110.096489 3.441 111.023048 0.694 111.104294 13.764 112.018318 0.215 112.075722 4.107 113.038696 0.232 113.07106 0.228 115.054237 0.23 122.015236 0.989 122.096489 1.232 123.022957 0.664 124.030853 0.212 124.112137 100.0 124.114403 1.128 124.117378 0.747 124.122543 0.508 125.115463 0.413 134.015259 0.406 135.023163 0.401 137.038696 0.233 139.054352 0.757 140.049652 0.683 146.015289 0.362 147.02301 0.351 148.030823 0.303 149.038712 0.765 149.698532 0.264 149.70311 0.324 149.706497 0.532 149.710449 0.6 149.713226 0.324 149.715439 0.749 149.717484 0.784 149.722183 0.37 149.724625 0.459 149.730362 0.354 150.046585 1.575 150.127838 4.277 151.054443 0.236 152.049637 0.763 152.062195 0.353 161.038742 1.484 162.046616 0.359 163.054459 1.176 164.049545 0.407 166.065277 0.568 167.073196 1.072 167.109726 0.486 167.118103 68.820999 167.126358 0.512 168.121323 0.437 169.065048 0.304 170.015381 0.374 170.060226 0.302 173.038818 0.304 173.517426 0.667 173.519745 1.05 173.521912 0.623 173.523849 1.136 173.526886 0.311 173.529816 0.973 174.046722 3.178 175.042007 1.038 175.054565 0.43 176.049789 0.674 176.062408 1.727 177.057709 0.84 178.065674 0.374 179.060623 0.233 187.054504 0.716 188.04982 0.513 189.057541 0.539 189.070114 0.368 190.065369 0.75 191.073135 0.417 192.06868 0.246 193.076187 0.348 194.084244 0.877 195.091766 0.334 195.139053 0.313 195.149445 46.719002 198.0466 0.537 200.062408 0.611 201.057617 1.227 202.065475 1.322 202.077957 0.309 203.060562 0.322 203.073257 0.894 204.081131 1.653 205.076385 0.882 245.108322 0.449 246.116165 1.096 247.1241 0.9 274.111572 1.44 275.118896 1.525 303.150543 1.387 316.121918 2.42 318.138458 0.547 329.131226 0.556 331.145172 4.043 346.095154 0.657 361.154663 0.453 375.134094 1.419 405.143921 0.463 414.218689 1.073 458.207153 1.595 502.196533 1.337 587.286499 15.149 588.286316 0.578 END IONS BEGIN IONS TITLE=CCMSLIB00010134894 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134894 SCANS=5170 55.054123 2.702 56.049351 4.042 65.038414 2.119 67.041504 1.365 67.05407 28.648001 69.069801 2.829 82.028587 3.525 82.065002 6.419 84.08065 39.797001 86.096283 18.513 96.080643 2.254 98.096321 13.62 110.059982 38.75 111.104149 1.487 112.075592 4.882 124.112076 100.0 124.122543 1.449 150.127716 3.96 167.118164 69.707001 173.517426 1.903 173.519745 2.995 173.523438 3.016 173.525482 2.933 173.529816 2.776 194.084427 1.689 195.14949 28.316 245.108322 1.281 246.116165 3.128 247.1241 2.568 274.111572 4.109 275.118896 4.35 303.150543 3.958 316.121918 6.905 318.138458 1.562 329.131226 1.586 331.145172 11.536 346.095154 1.874 361.154663 1.292 375.134094 4.049 405.143921 1.32 414.218689 3.061 458.207153 4.552 502.196533 3.814 587.286499 43.223999 588.286316 1.649 END IONS BEGIN IONS TITLE=CCMSLIB00010134895 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134895 SCANS=5171 55.054123 3.876 56.04929 5.799 65.038414 3.04 67.041504 1.958 67.054001 41.097 69.06974 4.058 82.028488 5.057 82.064857 9.209 84.080574 57.091999 86.096199 26.558001 96.080643 3.233 98.096237 13.631 110.059868 33.992001 111.104149 2.133 112.075394 4.792 124.112007 90.127998 124.122543 2.079 150.12767 5.681 167.118179 100.0 173.525482 4.208 173.529816 3.982 194.084427 2.423 195.149734 3.556 245.108322 1.838 246.116165 4.488 247.1241 3.684 274.111572 5.894 275.118896 6.241 303.151398 5.679 316.122467 9.906 318.138458 2.241 329.131226 2.276 331.145966 15.072 346.0961 2.688 361.155762 1.854 414.219696 2.644 END IONS BEGIN IONS TITLE=CCMSLIB00010134896 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134896 SCANS=5172 124.111465 3.924 173.519104 5.709 173.523438 6.977 195.148972 11.359 587.28656 100.0 588.286316 3.816 END IONS BEGIN IONS TITLE=CCMSLIB00010134897 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134897 SCANS=5173 56.049488 1.738 67.054184 17.028999 69.069946 1.251 82.028717 2.6 82.065231 4.126 84.08075 34.863998 86.096375 18.406 98.096375 13.62 110.060051 38.75 112.075729 4.882 124.112129 100.0 150.127762 3.001 167.118164 67.778999 173.517426 1.903 173.520279 2.995 195.149551 28.316 303.14856 1.694 316.120422 2.561 331.14447 11.536 346.093781 1.27 361.153534 1.284 375.134094 4.049 405.143921 1.32 414.218079 3.061 458.207153 4.552 502.196533 3.814 587.285339 1.414 END IONS BEGIN IONS TITLE=CCMSLIB00010134898 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134898 SCANS=5174 55.054123 3.876 56.049309 5.799 65.038414 3.04 67.041504 1.958 67.054008 41.097 69.06974 4.058 82.028511 5.057 82.064873 9.209 84.080574 57.091999 86.096199 26.558001 96.080643 3.233 98.096275 13.631 110.059891 33.992001 111.104149 2.133 112.075424 4.792 124.112 90.127998 150.12767 5.681 167.118164 100.0 173.525482 4.208 194.084427 2.423 195.149734 3.556 245.108322 1.838 246.116165 4.488 247.1241 3.684 274.111572 5.894 275.118988 6.241 303.151398 5.679 316.122345 9.906 318.138458 2.241 329.131226 2.276 331.145813 15.072 346.0961 2.688 361.155762 1.854 414.219696 2.644 END IONS BEGIN IONS TITLE=CCMSLIB00010134899 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134899 SCANS=5175 124.111465 3.924 173.523438 6.977 195.148972 11.359 587.286438 100.0 588.286316 3.816 END IONS BEGIN IONS TITLE=CCMSLIB00010134900 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134900 SCANS=5176 56.049488 1.738 67.054237 17.028999 69.069946 1.251 82.028717 2.6 82.065216 4.126 84.080795 34.863998 86.09642 18.406 98.096405 13.62 110.060097 38.75 112.075706 4.882 124.11216 100.0 150.127838 3.001 167.118134 67.778999 173.520279 2.995 195.149475 28.316 303.14856 1.694 316.120422 2.561 331.144257 11.536 346.093781 1.27 361.153534 1.284 375.134094 4.049 405.143921 1.32 414.218079 3.061 458.207153 4.552 502.196533 3.814 587.285339 1.414 END IONS BEGIN IONS TITLE=CCMSLIB00010134901 PEPMASS=411.147 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=MCE-DRUG NAME=Solabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1 INCHIAUX=LLDXOPKUNJTIRF-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134901 SCANS=5177 42.033882 2.01 43.680836 0.236 44.0495 0.344 50.01516 0.266 51.022968 0.452 53.038609 0.412 54.033878 0.23 55.041702 0.181 60.023712 0.239 60.025757 0.191 62.015106 0.128 63.022923 2.495 65.038574 0.66 68.0494 0.409 72.98391 1.215 74.015068 0.564 74.999603 0.267 75.022919 0.931 76.030724 0.389 77.038559 1.161 78.046387 0.473 80.049438 0.206 86.015068 0.287 87.022934 0.669 89.038574 5.872 90.046387 2.062 91.05423 3.018 92.06208 0.208 93.057335 0.139 95.049133 4.784 98.015099 0.903 98.999603 2.424 99.022926 0.46 100.030724 0.244 101.038513 0.31 102.046402 4.377 103.054207 9.197 104.049477 0.727 104.062096 0.333 105.033463 0.377 105.044731 0.697 110.015121 0.208 111.022934 0.537 112.007431 0.272 113.038605 0.41 115.05423 4.367 116.049515 0.816 116.062027 2.941 117.057327 3.109 117.069885 4.141 118.065125 5.158 118.077759 0.174 119.012794 0.147 119.049149 0.911 119.072968 6.848 119.075623 0.113 119.99942 0.139 121.007339 0.15 122.015083 0.919 123.022919 0.582 124.007408 0.134 124.030792 0.15 125.015274 20.113001 125.017426 0.202 125.038612 0.181 126.046425 1.146 127.054253 0.414 128.049606 0.197 128.062057 3.66 129.044739 0.964 129.069946 0.49 130.065155 10.541 133.064713 0.285 134.06012 1.11 135.022949 0.126 137.015289 0.865 137.038651 0.477 138.01059 0.295 138.023132 1.606 138.046555 0.152 139.030975 3.927 139.054276 1.72 140.049515 0.547 141.069916 2.1 143.060333 0.11 143.073257 0.3 144.055603 0.113 144.080856 3.129 145.06488 1.097 145.088715 5.103 149.03862 0.123 149.713028 0.236 149.716156 0.486 149.718399 0.317 150.046478 3.587 151.018295 1.803 151.031021 7.256 151.054337 0.454 152.026184 1.727 152.062119 14.856 153.046646 1.33 153.057083 0.135 153.069931 5.482 154.041916 8.6 154.065247 0.171 154.077759 5.271 155.060455 0.531 155.085602 0.722 161.038696 0.954 162.046494 1.255 163.031174 0.522 163.054321 8.473 164.026382 1.014 164.049591 0.478 164.062134 2.602 165.034302 0.599 165.05751 0.127 165.070023 7.636 166.065292 0.952 166.077896 0.744 167.073059 2.068 167.085724 3.752 168.057663 0.427 168.080917 0.786 168.09343 0.237 169.064972 2.107 169.088791 0.607 169.101303 0.155 170.096573 0.179 171.080521 0.574 172.052658 1.456 173.516418 0.235 173.522278 0.368 173.52504 0.404 173.527191 0.12 174.046661 0.657 175.054306 0.124 176.062256 1.945 177.057571 0.233 177.070129 1.469 178.04184 0.452 178.065323 0.532 178.077942 8.006 179.060516 0.402 179.073151 1.14 179.085785 4.335 180.020538 0.381 180.029266 0.256 180.048233 0.256 180.057724 52.132999 180.080963 13.036 180.094894 0.31 181.065018 3.073 181.069138 0.207 181.076309 0.238 181.088852 6.058 185.059875 0.524 188.049637 0.499 189.057419 0.404 190.065277 3.092 191.07312 2.252 192.080948 2.764 193.088806 4.772 194.060349 0.297 194.086136 0.181 194.096634 26.132 194.102066 0.115 195.080627 0.42 195.08461 0.279 195.104477 13.735 196.076111 0.679 196.112289 10.896 198.068237 35.740002 203.073227 0.331 204.0811 1.927 205.076096 0.152 207.067932 0.141 210.091858 0.632 211.075333 0.111 212.071121 0.54 213.079071 0.478 220.076141 2.226 222.091827 1.675 223.07576 0.15 224.071075 0.72 225.078735 0.169 226.086761 0.583 238.086655 4.597 239.082413 0.108 239.094391 0.431 240.044754 0.455 240.079742 0.273 240.083527 0.278 240.087753 0.608 240.090958 0.645 240.096542 0.163 240.102264 100.0 240.113724 0.281 240.116714 0.576 240.124802 0.145 254.105896 0.337 350.094696 0.412 393.136719 7.49 411.147095 6.891 END IONS BEGIN IONS TITLE=CCMSLIB00010134902 PEPMASS=411.147 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=MCE-DRUG NAME=Solabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1 INCHIAUX=LLDXOPKUNJTIRF-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134902 SCANS=5178 42.033825 2.581 43.680836 0.305 44.049408 0.445 60.023712 0.31 68.049255 0.309 77.03875 0.262 91.054108 1.191 95.049225 0.535 102.046364 0.336 103.054138 8.464 115.054184 4.597 116.061935 3.007 117.05732 3.477 117.069839 5.361 118.06501 2.824 119.072876 3.82 125.015274 14.911 128.062012 3.687 129.069977 0.585 130.06517 9.348 133.064697 0.369 137.015305 0.625 138.023026 0.535 139.030975 4.834 141.069794 0.508 143.073532 0.32 144.080887 3.841 145.064957 1.301 145.08876 5.358 151.018112 2.004 151.031128 6.265 152.026138 1.541 152.062469 1.174 153.046707 1.134 153.069931 1.235 154.041992 9.451 154.077866 2.312 155.060608 0.688 155.085693 0.832 163.031235 0.675 164.026688 0.671 165.03447 0.776 165.070541 0.753 167.072464 0.684 167.085953 2.114 168.058258 0.553 168.08078 0.963 172.052658 1.885 173.516418 0.304 173.524765 0.498 177.070389 0.915 178.041626 0.585 178.07811 4.636 179.085907 4.81 180.020538 0.494 180.029266 0.332 180.057846 67.496002 180.081055 7.303 180.094894 0.402 181.069138 0.267 181.08902 6.262 191.073547 0.312 192.081116 2.318 193.08902 1.946 194.096756 22.238001 195.08461 0.361 195.10466 12.313 196.076813 0.879 196.112396 10.165 198.068283 46.272999 204.08136 2.495 210.092575 0.379 212.07135 0.633 213.079544 0.548 220.07634 2.882 222.091904 1.825 224.071259 0.923 226.086868 0.755 238.086792 5.136 239.094406 0.464 240.044754 0.589 240.079742 0.353 240.102417 100.0 254.105896 0.436 350.094696 0.534 393.136719 9.698 411.147095 8.922 END IONS BEGIN IONS TITLE=CCMSLIB00010134903 PEPMASS=411.147 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=MCE-DRUG NAME=Solabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1 INCHIAUX=LLDXOPKUNJTIRF-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134903 SCANS=5179 42.033806 9.279 44.049408 1.6 68.049255 1.112 77.03875 0.941 91.054108 4.284 95.049225 1.922 102.046364 1.207 103.054138 30.431 115.054184 16.528999 116.061935 10.81 117.05732 12.502 117.069809 19.275 118.06501 10.153 119.072876 13.736 125.015228 53.609001 128.062012 13.257 129.069977 2.105 130.06514 33.610001 133.064697 1.327 137.015305 2.247 138.023026 1.923 139.030899 17.381001 141.069794 1.827 143.073532 1.152 144.080872 13.808 145.064957 4.678 145.088699 19.263 151.018173 7.206 151.031082 22.523001 152.026077 5.54 152.062469 4.223 153.046646 4.076 153.069931 4.44 154.041901 17.249001 154.077866 8.311 155.060608 2.474 155.085693 2.991 163.031326 1.799 164.026688 2.411 165.03447 2.789 165.070541 2.706 167.072464 2.458 167.085953 7.599 168.058548 0.988 168.08078 3.461 177.070389 3.291 178.041626 2.102 178.07811 16.667 179.085907 17.292999 180.057846 34.952999 180.081055 26.254999 181.069138 0.961 181.08902 22.511999 191.073547 1.121 192.081116 8.335 193.08902 6.998 194.096756 79.952003 195.08461 1.299 195.104645 44.269001 196.076813 3.159 196.112396 36.547001 198.067902 7.679 204.08136 8.969 210.092575 1.362 212.07135 2.277 213.079544 1.969 220.076309 8.645 222.09201 6.56 224.071259 3.319 226.086868 2.716 238.087128 4.338 239.094406 1.669 240.079742 1.269 240.102661 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134904 PEPMASS=411.147 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=MCE-DRUG NAME=Solabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1 INCHIAUX=LLDXOPKUNJTIRF-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134904 SCANS=5180 42.033939 0.45 60.023712 0.31 117.069984 1.026 125.015518 1.528 130.065506 0.625 139.031235 1.672 144.080978 0.674 145.088928 1.787 151.017715 0.309 151.031204 3.183 152.026413 0.36 153.046844 0.534 154.042068 9.451 163.031174 0.675 168.058121 0.553 172.052704 0.941 173.524765 0.498 180.020538 0.494 180.029266 0.332 180.057892 67.496002 180.094894 0.402 194.09668 1.64 195.104889 0.882 196.112473 4.097 198.06842 23.983 220.076431 2.882 222.091583 0.586 238.086884 5.136 240.044754 0.589 240.102493 100.0 254.105896 0.436 350.095276 0.529 393.136963 1.802 411.148193 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010134905 PEPMASS=411.147 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=MCE-DRUG NAME=Solabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1 INCHIAUX=LLDXOPKUNJTIRF-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134905 SCANS=5181 43.680836 0.5 125.016113 0.524 139.030685 0.54 145.08873 0.508 151.031128 0.758 154.041916 8.895 172.052628 3.089 173.516418 0.499 180.057739 50.880001 196.111877 0.888 198.068237 75.837997 220.076096 1.027 238.086609 7.354 240.102188 100.0 350.094147 0.874 393.136658 15.894 411.147064 14.622 END IONS BEGIN IONS TITLE=CCMSLIB00010134906 PEPMASS=177.098 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=MCE-DRUG NAME=L-canavanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134906 SCANS=5182 42.021248 0.364 42.033882 4.83 42.035961 0.152 43.017925 0.258 43.029041 7.121 43.031212 0.292 43.041653 0.344 44.013077 0.624 44.049416 3.812 45.033531 2.19 46.028816 0.088 54.033829 1.888 56.049404 31.631001 56.052437 0.887 56.05579 0.299 56.964748 3.052 57.934654 0.577 58.036118 0.16 58.039871 20.287001 58.043316 0.593 58.046761 0.14 58.064842 0.149 58.960842 0.172 59.023827 4.982 59.047623 3.442 60.055489 0.981 60.481251 0.197 62.989891 0.79 63.997677 1.402 64.985695 0.291 64.997215 0.079 65.993484 0.516 67.992867 0.569 69.486389 0.659 70.028549 0.164 70.484169 0.2 72.00798 0.228 72.039963 0.113 72.041977 0.187 72.044327 69.058998 72.046692 0.633 72.048759 0.858 72.051308 0.515 72.05349 0.371 73.02816 0.653 74.023537 5.937 74.059868 11.214 74.064842 0.26 74.067154 0.196 74.97525 0.261 75.042557 0.374 76.044731 0.409 76.050346 100.0 76.055428 2.28 76.058067 1.75 76.060417 1.065 76.063599 0.457 76.998085 3.812 77.499603 0.345 77.987846 0.163 77.996048 1.004 78.491684 1.446 78.985847 0.131 79.021088 0.736 79.4897 0.685 80.024544 0.093 81.017036 0.225 84.044289 1.574 84.055603 0.195 85.028297 0.379 86.003387 8.993 86.009315 0.215 86.504845 0.781 86.993217 0.248 87.001335 2.538 87.497047 1.719 87.991112 0.129 88.495026 0.919 89.04705 0.429 89.070587 0.201 95.008789 3.95 95.510391 0.781 96.006737 2.606 96.010925 0.133 96.502396 0.286 97.500336 0.19 97.511604 0.089 97.99482 0.411 98.5093 0.075 98.992691 0.324 99.488136 0.955 100.486229 0.573 102.054878 12.588 102.058006 0.151 102.062019 0.202 104.014145 0.367 105.01207 0.282 106.516823 0.163 106.999931 3.248 107.501274 1.029 107.514748 0.071 107.997849 2.3 108.493408 4.503 108.502258 0.149 108.994698 1.062 109.491402 2.736 109.49556 0.114 109.993225 0.098 114.066292 0.66 116.005249 6.34 116.045486 0.102 116.081825 0.707 116.506599 1.942 117.003174 4.888 117.065941 0.36 117.498848 1.039 117.504402 0.217 117.998459 0.255 118.000351 0.537 118.04985 28.742001 118.051956 0.119 118.058037 0.425 118.064926 0.244 118.069016 0.225 118.49675 3.552 118.500778 0.169 120.065536 4.215 120.999413 0.109 125.010506 0.518 125.511757 0.205 126.008507 0.705 127.501953 0.197 127.513153 0.208 131.092804 1.967 132.076859 0.692 135.076553 1.388 137.50293 0.129 137.999649 0.2 139.493057 0.194 146.007248 0.143 146.50853 0.195 147.005188 0.356 149.696121 0.084 149.699707 0.099 149.703384 0.155 149.70723 0.207 149.711075 0.261 149.714722 0.379 149.716995 0.104 149.718079 0.304 149.722855 0.269 149.72673 0.19 149.730484 0.144 149.7341 0.093 153.959381 0.648 159.087875 2.035 160.063828 0.098 160.071838 33.215 160.102631 0.243 173.524933 0.109 177.098679 16.673 END IONS BEGIN IONS TITLE=CCMSLIB00010134907 PEPMASS=177.098 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=MCE-DRUG NAME=L-canavanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134907 SCANS=5183 42.021229 0.364 42.033779 1.029 42.035961 0.152 43.029007 7.121 43.031212 0.292 43.041546 0.265 44.013 0.618 44.049389 3.812 45.033394 0.341 54.033646 0.396 56.049339 31.631001 56.052544 0.887 56.05579 0.299 56.964619 1.839 57.934639 0.577 58.036118 0.16 58.039814 20.287001 58.043316 0.593 58.046761 0.14 58.064842 0.149 59.023827 4.982 59.047623 3.442 60.055489 0.981 60.481251 0.197 62.98975 0.262 63.997547 0.978 65.993286 0.196 67.992867 0.569 69.486351 0.659 70.028549 0.164 70.484169 0.2 72.044205 31.785 72.048759 0.858 72.051308 0.515 72.05349 0.371 73.02816 0.653 74.02346 5.937 74.059837 11.214 74.064842 0.26 74.067154 0.196 74.975159 0.261 75.042496 0.374 76.044731 0.409 76.050346 100.0 76.055428 2.28 76.058067 1.75 76.060417 1.065 76.063599 0.457 76.998077 3.812 77.499603 0.345 77.987762 0.15 77.996017 1.004 78.491585 1.446 79.020996 0.736 79.489594 0.301 84.044212 1.574 84.055634 0.195 85.028206 0.379 86.003342 8.993 86.009315 0.215 86.504692 0.781 87.001259 2.538 87.496712 0.303 89.04705 0.429 89.070587 0.201 95.008636 1.985 95.51001 0.269 96.006607 0.502 97.99482 0.411 98.992691 0.324 99.488121 0.955 100.486252 0.573 102.05484 12.588 102.062019 0.202 106.999931 3.248 107.501274 1.029 107.997849 2.3 108.493393 4.503 108.502258 0.149 108.994476 1.062 109.491356 2.736 114.066299 0.66 116.005249 6.34 116.081795 0.536 116.506531 1.942 117.003174 4.888 117.065941 0.36 117.498871 1.039 117.504402 0.217 118.000069 0.352 118.049843 28.742001 118.058037 0.425 118.064926 0.244 118.069016 0.225 118.496803 0.73 120.065536 4.215 125.010506 0.518 125.511017 0.136 126.008644 0.245 127.513153 0.208 131.092804 1.967 132.076859 0.692 135.076553 1.388 137.50293 0.129 137.999649 0.2 139.493057 0.194 146.007248 0.143 146.50853 0.195 147.005188 0.356 153.959381 0.648 159.087875 2.035 160.07193 33.215 160.102631 0.243 177.098679 16.673 END IONS BEGIN IONS TITLE=CCMSLIB00010134908 PEPMASS=177.098 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=MCE-DRUG NAME=L-canavanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134908 SCANS=5184 42.021229 0.864 42.033768 2.441 42.035961 0.362 43.028992 16.896999 43.031212 0.693 43.041546 0.628 44.013 1.466 44.049381 9.045 45.033394 0.808 54.033646 0.939 56.049324 75.051003 56.052544 2.106 56.054138 1.656 56.05579 0.709 56.964607 4.362 57.934639 1.369 58.036118 0.38 58.039799 48.137001 58.043327 1.407 58.044922 1.156 58.046761 0.333 58.064842 0.354 59.023811 11.821 59.047615 8.166 60.055439 1.393 60.481251 0.468 62.98975 0.621 63.997547 2.321 65.993286 0.464 67.992867 1.349 69.486351 1.563 70.028549 0.389 70.484169 0.476 72.044159 62.448002 72.04879 1.551 72.051178 1.221 72.053452 0.651 73.02816 1.548 74.023407 14.087 74.059792 14.093 74.975159 0.619 75.042419 0.887 76.044693 0.56 76.050293 100.0 76.055534 2.065 76.058037 2.04 76.060432 1.026 76.998039 9.044 77.499603 0.818 77.987762 0.355 77.995964 2.383 78.491585 3.431 79.02095 1.745 79.489594 0.714 84.044151 3.076 85.028175 0.898 86.003334 21.337999 86.009315 0.51 86.504486 1.853 87.001251 6.021 87.496712 0.719 89.046997 0.496 95.008629 4.709 95.51001 0.638 96.006653 1.192 99.487991 0.589 102.054733 2.996 108.493179 1.423 109.491333 1.023 118.049622 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010134909 PEPMASS=177.098 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=MCE-DRUG NAME=L-canavanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134909 SCANS=5185 42.033875 0.145 43.029034 1.378 44.049404 1.181 56.049355 12.187 56.05254 0.362 56.054234 0.223 56.964748 0.153 58.039825 7.609 58.043289 0.221 58.044914 0.193 59.023891 0.507 59.047634 0.461 60.055473 0.981 72.044205 31.785 72.048737 0.858 72.0513 0.494 72.05352 0.371 74.023476 5.859 74.059837 11.214 74.064842 0.26 74.067154 0.196 75.042679 0.148 76.050331 100.0 76.05542 2.28 76.058052 1.75 76.060394 1.065 76.063583 0.457 76.998184 0.528 77.996353 0.163 79.021263 0.136 84.04422 1.574 84.055634 0.195 85.028236 0.359 86.003395 1.843 86.505775 0.149 87.001305 0.551 89.046989 0.429 89.070465 0.201 95.008675 0.622 96.006485 0.201 97.994835 0.135 99.488152 0.955 100.48629 0.573 102.054817 12.588 102.062073 0.202 106.999969 0.945 107.501564 0.28 107.997688 0.609 108.493408 4.503 108.502258 0.149 108.994492 1.062 109.491356 2.736 114.066216 0.364 116.005234 4.512 116.081856 0.305 116.506546 1.577 117.003143 3.201 117.065987 0.349 117.498871 1.039 118.000069 0.352 118.049828 21.179001 118.058098 0.336 118.496803 0.73 120.065514 3.852 125.010551 0.518 125.511017 0.136 126.008507 0.245 131.092743 0.294 132.07692 0.527 135.076553 0.566 153.959427 0.417 159.087967 0.292 160.07196 7.845 177.098785 1.579 END IONS BEGIN IONS TITLE=CCMSLIB00010134910 PEPMASS=177.098 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=MCE-DRUG NAME=L-canavanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134910 SCANS=5186 43.029163 0.48 44.049442 0.343 56.049416 3.866 58.039906 3.115 59.024017 0.212 59.047836 0.156 60.055546 0.851 72.044273 19.511999 72.051537 0.378 74.023537 3.287 74.059898 5.427 76.044754 0.486 76.050392 100.0 76.055389 1.899 76.058113 1.644 76.06044 0.959 76.063622 0.418 76.99852 0.223 84.044334 0.737 86.003311 0.287 89.04734 0.159 89.070778 0.15 97.99482 0.489 98.992691 0.385 99.488129 0.735 100.486198 0.494 102.054886 11.21 102.061928 0.14 106.999924 3.86 107.501198 1.223 107.997887 2.734 108.493446 1.766 108.9944 0.326 109.491356 1.124 114.066345 0.784 116.005264 7.536 116.081764 0.637 116.506516 2.309 117.003197 5.81 117.065903 0.428 117.504402 0.258 118.04985 34.165001 118.057983 0.505 118.064926 0.29 118.069016 0.268 120.065559 5.011 125.010429 0.358 126.00885 0.193 127.513153 0.247 131.092819 2.338 132.076813 0.823 135.076553 1.65 137.50293 0.153 137.999649 0.238 139.493057 0.231 146.007248 0.17 146.50853 0.232 147.005188 0.424 153.959351 0.77 159.08786 2.419 160.07193 39.481998 160.102631 0.289 177.098663 19.818001 END IONS BEGIN IONS TITLE=CCMSLIB00010134911 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134911 SCANS=5187 41.038624 0.691 42.033909 1.292 43.054283 0.754 44.049553 1.416 62.015125 0.473 63.022957 2.516 65.038628 0.632 66.04644 0.199 67.765434 0.215 68.049576 0.411 70.065063 22.112 70.069344 0.262 71.060341 1.039 74.015083 0.301 75.022934 0.222 76.030769 0.169 77.038651 0.307 79.054344 0.969 80.049606 0.278 85.076363 0.321 86.015114 1.194 87.022949 3.501 88.018188 0.412 88.030785 0.758 89.038597 0.709 90.03389 0.219 91.054352 0.493 92.025673 0.293 92.062164 0.327 93.057335 3.635 95.04921 0.893 98.015137 1.137 99.022934 0.27 100.030792 0.188 104.049591 2.838 105.044807 0.17 106.065193 0.753 107.049316 0.282 110.015205 0.516 111.02301 1.236 112.018227 0.312 112.0308 0.254 113.038628 0.706 114.033897 1.4 114.046494 0.499 117.05748 0.313 118.065239 4.213 119.073059 1.74 120.044556 0.185 125.986778 0.501 128.062073 0.241 132.057129 0.298 134.060181 0.263 137.038696 5.844 138.033951 1.165 138.046509 5.311 139.041794 0.229 139.054337 0.93 140.049591 0.538 149.01532 0.418 149.700745 0.209 149.704391 0.215 149.707321 0.256 149.713196 0.388 149.716293 0.915 149.718628 0.505 149.722137 0.363 149.724564 0.336 149.729126 0.216 150.04657 0.376 152.062241 0.334 153.069946 0.16 154.005585 0.248 154.065201 0.344 155.049194 0.175 156.057022 0.752 157.052368 0.351 162.046585 0.19 163.041779 0.222 163.054413 0.924 164.026352 0.229 164.049637 18.155001 164.062286 0.358 165.057526 3.975 165.070099 0.224 166.04155 0.233 166.065353 0.605 167.073212 0.53 169.065002 0.479 173.015533 1.508 173.517349 0.327 173.521667 0.199 173.524094 0.494 173.526535 0.217 174.010773 0.96 177.057495 0.341 178.065445 0.368 179.060593 0.269 179.073441 0.194 180.068527 0.666 180.081024 1.153 181.065201 0.149 181.076431 0.221 181.088867 0.502 183.068146 0.595 188.049805 0.203 190.065369 1.339 191.07312 0.384 192.044571 0.46 192.068375 0.741 192.080948 0.276 193.042023 0.334 193.044067 0.213 193.052444 53.731998 193.057755 0.171 193.060379 0.22 193.062836 0.397 193.076187 0.852 193.088852 0.295 194.060318 0.405 195.068115 0.157 200.020691 0.158 200.026443 7.603 201.034302 0.68 202.018295 0.155 203.060593 0.162 204.068634 0.156 205.076309 0.442 206.084152 0.802 207.068344 0.216 207.092087 2.305 208.07605 0.288 208.09996 2.711 209.083939 0.575 210.055313 1.591 211.06311 1.795 214.042252 0.32 215.03746 0.387 216.021408 0.152 216.045319 0.153 218.03717 0.411 218.08403 0.387 219.068237 0.503 220.05098 0.853 220.076187 0.261 221.04834 0.289 221.071609 0.279 227.013657 0.215 227.037308 0.24 227.049591 0.169 228.014526 0.158 228.0215 13.943 228.034088 0.21 228.044937 0.207 229.029297 0.474 229.052872 0.183 229.07637 0.235 230.037186 0.614 233.107605 0.262 234.079132 0.528 235.087021 4.033 236.071228 0.179 236.094879 0.423 241.053223 0.359 242.060883 0.668 243.045212 0.162 243.068893 0.638 244.052719 1.917 245.048019 15.455 246.032043 3.598 247.087036 0.156 253.052902 0.542 254.024506 0.517 254.036789 0.828 256.040192 0.231 261.102661 0.311 269.048859 0.448 270.056274 0.228 270.068451 0.31 270.996368 0.405 271.036255 0.925 271.046478 0.649 271.049835 0.569 271.063751 100.0 271.077393 0.539 271.080963 0.71 271.085754 0.289 281.047699 0.166 282.055939 0.377 295.063477 0.297 297.079529 8.964 314.020935 0.408 314.105988 71.849998 END IONS BEGIN IONS TITLE=CCMSLIB00010134912 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134912 SCANS=5188 41.038624 0.961 42.033909 1.799 43.054283 1.049 44.049553 1.97 68.049576 0.571 70.065063 30.775 70.069344 0.365 71.060341 1.446 85.076363 0.446 93.05732 0.822 104.049606 1.01 106.065125 0.607 118.065231 1.494 119.073013 1.478 164.049789 2.188 173.517349 0.456 173.524292 0.552 192.044373 0.432 193.052628 29.240999 200.026535 3.626 207.092316 1.127 208.100128 1.472 209.084076 0.508 210.055328 1.428 220.050995 0.755 221.04834 0.402 228.021637 14.065 230.037277 0.855 235.087296 2.241 236.094925 0.573 243.069122 0.728 244.052689 0.574 245.048187 7.487 246.032196 2.342 254.036072 0.797 261.102875 0.432 269.050018 0.429 270.996368 0.564 271.036255 1.287 271.063965 80.292 282.056 0.524 297.079895 10.068 314.020935 0.568 314.105988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134913 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134913 SCANS=5189 41.038689 3.288 42.033955 6.151 43.054325 3.589 44.04961 6.739 68.049576 1.954 70.06517 72.011002 71.06044 4.944 85.076363 1.527 93.057411 2.812 104.049606 3.455 106.065125 2.077 118.0653 5.11 119.073158 5.053 164.049789 7.481 192.044373 1.476 193.052643 100.0 200.026535 12.399 207.092316 3.853 208.100067 5.035 209.084076 1.738 210.055328 4.883 220.050995 2.581 228.021622 48.101002 230.037308 2.923 235.087326 7.664 236.095184 1.959 243.069122 2.49 244.052917 1.963 245.04805 4.483 246.03212 8.011 254.035477 2.726 261.102875 1.478 269.050018 1.468 271.063995 96.132004 282.056 1.792 297.079987 10.772 END IONS BEGIN IONS TITLE=CCMSLIB00010134914 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134914 SCANS=5190 70.065125 4.265 173.517349 0.456 245.048141 4.386 271.063843 16.191999 297.078918 1.293 314.020935 0.568 314.105957 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134915 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134915 SCANS=5191 41.038525 0.811 42.03381 1.041 43.054234 1.175 44.049438 1.248 70.06498 38.328999 70.069344 0.454 71.060234 1.759 93.057182 0.734 118.064987 0.492 119.072762 1.088 173.524292 0.688 193.052505 4.877 208.100357 0.437 221.04834 0.5 228.021667 13.2 230.037247 1.012 235.087143 0.728 236.094543 0.448 244.052322 0.477 245.048233 9.325 246.032333 1.73 254.037109 0.563 270.996368 0.703 271.036255 1.603 271.063965 100.0 297.079956 12.539 314.106415 5.006 END IONS BEGIN IONS TITLE=CCMSLIB00010134916 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134916 SCANS=5192 41.038708 2.364 42.033974 6.151 43.054344 3.514 44.049644 5.465 68.049576 1.954 70.065208 67.189003 71.060501 4.765 85.076363 1.527 93.057487 2.8 104.049599 3.356 106.065025 2.077 118.065361 5.11 119.073181 5.053 164.049744 7.481 192.044373 1.476 193.052628 100.0 200.026505 12.399 207.092285 3.853 208.09993 5.035 209.083603 1.577 210.055618 4.883 220.050934 2.581 228.021591 48.101002 230.037308 2.923 235.087296 7.664 236.095123 1.957 243.068878 1.687 244.05336 1.963 245.047913 4.483 246.032166 3.879 254.035583 2.402 261.102875 1.478 269.050018 1.468 271.063904 96.132004 282.055756 1.792 297.079865 10.772 END IONS BEGIN IONS TITLE=CCMSLIB00010134917 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134917 SCANS=5193 70.065155 3.727 173.517349 0.456 245.048065 4.386 271.063812 16.191999 297.07901 1.293 314.020935 0.568 314.105865 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134918 PEPMASS=314.105 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=MCE-DRUG NAME=amoxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1 INCHI=InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 INCHIAUX=QWGDMFLQWFTERH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134918 SCANS=5194 41.038486 0.811 42.033772 0.678 43.054195 1.088 44.049393 1.108 70.064949 35.063999 70.069344 0.454 71.060226 1.759 93.057182 0.734 118.064987 0.492 119.072762 1.088 173.524292 0.688 193.052521 4.4 208.100357 0.437 221.04834 0.5 228.02179 13.2 230.037247 1.012 235.087189 0.728 236.094543 0.448 244.052322 0.477 245.04834 9.325 246.032928 0.697 254.037109 0.563 270.996368 0.703 271.036255 1.603 271.064087 100.0 297.080139 12.539 314.106628 5.006 END IONS BEGIN IONS TITLE=CCMSLIB00010134919 PEPMASS=396.153 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=MCE-DRUG NAME=ORBIFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ INCHIAUX=QIPQASLPWJVQMH-DTORHVGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134919 SCANS=5195 41.038605 5.388 42.033825 3.755 43.041584 1.288 53.00219 1.973 55.054104 0.884 56.049416 2.418 58.065025 37.624001 68.049469 0.479 70.065002 2.248 79.054077 1.214 81.069649 0.98 84.08062 6.8 98.096336 7.356 131.029175 0.837 135.0439 1.162 139.022797 0.558 143.010559 0.536 149.710312 0.424 149.712845 1.453 149.716049 2.378 149.719788 1.147 149.723404 0.491 150.06813 0.786 151.022873 0.839 151.0354 2.945 152.030746 0.468 157.013443 1.138 158.0401 3.422 164.03067 0.497 165.03862 0.473 165.044907 0.674 166.052643 0.932 168.025742 0.479 170.021484 0.66 173.524124 1.38 173.526688 0.643 173.528549 0.913 174.016174 0.405 178.046616 0.717 179.054214 0.497 183.055557 0.45 184.024338 3.718 184.037033 1.517 185.051102 1.886 186.052475 0.42 186.058365 2.14 187.024048 1.27 187.066772 1.379 188.031982 1.153 190.046478 1.274 191.041702 3.372 192.025879 0.545 192.049591 1.571 192.062241 0.846 193.057236 1.004 194.04126 0.411 195.036713 0.443 197.028503 0.72 198.016083 0.5 198.040329 0.529 199.0242 3.878 200.032043 0.88 204.049805 0.541 205.057556 4.18 206.04158 1.09 206.065491 4.693 207.036743 0.422 210.052872 1.457 211.048187 2.582 212.032272 3.671 213.040115 2.042 213.046234 0.693 214.035141 5.022 214.054092 4.646 215.042923 0.518 215.062256 0.959 216.027023 4.544 218.041443 1.532 219.036743 0.42 219.051407 0.896 219.073639 0.757 220.044678 1.0 221.052307 0.425 224.032104 1.863 225.027466 5.984 225.039948 0.43 225.064117 1.958 226.047729 14.768 226.072067 10.293 227.042831 0.574 227.055679 14.591 227.098114 0.462 232.06427 2.051 233.052536 12.652 234.060349 8.801 235.068207 2.913 238.047913 2.756 239.043655 1.759 240.063217 0.769 245.052917 0.879 246.043869 0.908 247.06871 1.254 249.084946 0.871 253.058945 5.442 254.066635 8.927 254.072937 0.671 255.074265 12.819 255.08075 1.027 255.092972 0.855 256.088196 1.664 259.067993 0.805 265.058258 0.988 267.038605 3.425 267.075073 3.201 271.112183 1.567 291.127289 0.946 295.105682 100.0 295.124908 0.662 309.121399 1.171 332.157135 4.372 335.136353 2.022 350.147736 2.481 352.163086 45.191002 396.153229 27.327 END IONS BEGIN IONS TITLE=CCMSLIB00010134920 PEPMASS=396.153 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=MCE-DRUG NAME=ORBIFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ INCHIAUX=QIPQASLPWJVQMH-DTORHVGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134920 SCANS=5196 41.038536 7.451 42.033813 5.193 43.041584 1.781 53.002129 2.728 55.054104 1.222 56.049377 3.344 58.065025 52.032001 70.064972 3.109 79.054077 1.679 81.069649 1.355 84.08062 9.404 98.096268 10.173 135.0439 1.607 150.06813 1.087 173.529083 1.263 184.023407 1.289 186.057037 2.111 190.046539 1.762 191.041687 1.653 192.062347 1.17 193.057236 1.389 199.024368 4.424 200.032089 1.217 205.057831 4.37 206.065643 6.49 210.052872 2.015 211.04834 3.57 212.032425 5.077 213.040604 2.529 214.034851 2.694 214.05423 5.599 215.063004 1.04 218.041428 2.118 219.051407 1.239 219.073639 1.047 224.032059 1.831 225.027649 4.329 225.06424 2.708 226.047684 12.422 226.07222 14.234 227.055756 15.573 232.063721 2.005 233.052841 13.794 234.060471 10.926 235.068436 4.029 238.047943 3.811 239.044342 2.433 240.063217 1.063 245.053207 1.216 247.068878 1.734 249.084946 1.204 253.059219 6.931 254.066788 12.346 255.074402 8.714 259.067993 1.113 265.058258 1.366 267.038605 4.737 267.075226 4.427 271.112183 2.166 291.127289 1.308 295.105713 100.0 309.121399 1.62 332.15683 4.522 335.136353 2.796 350.147736 3.432 352.163055 62.495998 396.153229 37.792 END IONS BEGIN IONS TITLE=CCMSLIB00010134921 PEPMASS=396.153 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=MCE-DRUG NAME=ORBIFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ INCHIAUX=QIPQASLPWJVQMH-DTORHVGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134921 SCANS=5197 41.038536 14.32 42.033813 9.981 43.041584 3.424 53.002129 5.243 55.054104 2.349 56.049377 6.428 58.065014 100.0 70.064972 5.974 79.054077 3.227 81.069649 2.604 84.08065 16.01 98.096306 8.777 135.0439 3.088 184.023407 2.477 186.057037 4.057 190.046539 3.387 191.041687 3.176 192.062347 2.248 193.057236 2.67 199.024368 8.503 200.032089 2.34 205.057831 8.399 206.065643 12.472 210.052872 3.873 211.04834 6.862 212.032425 9.757 213.040604 4.861 214.034851 5.178 214.05423 10.76 215.063004 1.998 218.041428 4.071 219.051407 2.382 219.073639 2.012 224.032059 3.519 225.027649 8.32 225.06424 5.205 226.047684 23.874001 226.07222 27.357 227.055893 29.93 232.063721 3.854 233.052841 26.51 234.060577 20.997999 235.068436 7.743 238.047943 7.325 239.044342 4.676 245.053207 2.337 247.068878 3.332 253.059326 13.321 254.066986 23.726999 255.074646 16.747 259.067993 2.139 265.058258 2.625 267.038605 9.103 267.075226 8.507 295.106537 23.549999 END IONS BEGIN IONS TITLE=CCMSLIB00010134922 PEPMASS=396.153 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=MCE-DRUG NAME=ORBIFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ INCHIAUX=QIPQASLPWJVQMH-DTORHVGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134922 SCANS=5198 58.065052 22.362 84.080635 9.404 98.096245 10.173 150.06813 1.087 173.529083 1.263 227.054214 1.467 234.059631 1.362 240.063217 1.063 249.084946 1.204 253.05867 1.368 254.066269 4.481 255.074005 5.225 271.112183 2.166 291.127289 1.308 295.105591 100.0 309.121399 1.62 332.15683 4.522 335.136353 2.796 350.147736 3.432 352.162964 62.495998 396.152832 10.937 END IONS BEGIN IONS TITLE=CCMSLIB00010134923 PEPMASS=396.153 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=MCE-DRUG NAME=ORBIFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ INCHIAUX=QIPQASLPWJVQMH-DTORHVGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134923 SCANS=5199 58.064999 6.628 84.08036 2.879 98.096329 3.793 295.105774 30.466 352.163177 100.0 396.153351 82.662003 END IONS BEGIN IONS TITLE=CCMSLIB00010134924 PEPMASS=473.174 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=MCE-DRUG NAME=dexamethasone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=VQODGRNSFPNSQE-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134924 SCANS=5200 43.017845 16.747 67.054131 12.341 69.069717 11.072 79.054138 10.334 81.069649 9.786 91.05407 23.539 93.069763 15.964 95.049011 9.525 95.085251 11.036 98.984062 49.374001 105.069817 28.889999 107.085449 30.481001 109.064842 8.521 109.101051 12.924 119.085571 31.152 121.064735 52.646999 121.101028 9.828 123.080521 7.782 128.062027 8.514 131.085754 20.417 133.101212 13.702 135.080536 20.374001 137.096329 17.280001 143.085724 19.599001 145.064835 26.099001 145.101028 7.832 147.080521 100.0 149.096115 19.972 149.695389 3.769 149.69902 4.147 149.702698 6.157 149.706528 9.875 149.710495 11.751 149.714066 16.903 149.716537 24.297001 149.720032 11.794 149.722366 16.166 149.726334 10.969 149.730133 7.472 149.733871 4.367 151.111786 11.261 155.085297 10.263 157.101593 8.1 159.080582 50.075001 161.059799 16.462999 161.096283 31.407 167.085617 9.222 171.08078 54.479 173.096375 21.798 173.517395 8.612 173.523056 13.806 173.52504 14.851 173.533768 6.966 177.090775 8.992 179.085098 9.528 185.096512 38.584999 187.075684 32.768002 195.081512 8.689 196.088577 10.04 197.096191 17.902 204.094055 12.665 209.096588 17.256001 210.104736 9.719 211.112228 18.917 212.120728 8.322 213.128342 9.745 219.117401 15.022 221.096588 12.82 222.104523 39.264 223.112183 14.719 225.127945 15.011 227.143875 27.271 234.104614 8.003 235.112778 26.368 237.127884 53.146999 239.107941 7.23 245.096664 3.361 249.12822 8.208 251.143402 7.341 253.125717 7.889 253.159729 9.563 255.137512 7.955 262.135803 11.452 267.175476 9.032 277.160583 20.886999 281.191528 10.614 291.175354 31.225 295.171631 12.243 297.187714 7.619 301.159515 20.429001 307.170013 13.33 309.186005 46.403999 319.170441 47.93 325.181061 11.073 327.197571 12.62 337.180908 57.550999 355.191193 38.083 435.159149 32.335999 END IONS BEGIN IONS TITLE=CCMSLIB00010134925 PEPMASS=473.174 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=MCE-DRUG NAME=dexamethasone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=VQODGRNSFPNSQE-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134925 SCANS=5201 43.017845 16.747 67.054131 12.341 69.069717 11.072 79.054138 10.334 81.069649 9.786 91.05407 23.539 93.069763 15.964 95.049011 9.525 95.085251 11.036 98.984062 49.374001 105.069801 28.889999 107.085434 30.481001 109.064842 8.521 109.101051 12.924 119.085571 31.152 121.064735 52.646999 121.101028 9.828 123.080521 7.782 128.062027 8.514 131.085754 20.417 133.101212 13.702 135.080536 20.374001 137.096329 17.280001 143.085724 19.599001 145.064835 26.099001 145.101028 7.832 147.080536 100.0 149.096115 19.972 149.720032 11.794 151.111786 11.261 155.085297 10.263 157.101593 8.1 159.080582 50.075001 161.059799 16.462999 161.096283 31.407 167.085617 9.222 171.08078 54.479 173.096375 21.798 173.517395 8.612 173.526016 14.851 173.533768 6.966 177.090775 8.992 179.085098 9.528 185.096512 38.584999 187.075684 32.768002 195.081512 8.689 196.088577 10.04 197.096191 17.902 204.094055 12.665 209.096588 17.256001 210.104736 9.719 211.112335 18.917 212.120728 8.322 213.128342 9.745 219.117462 15.022 221.096588 12.82 222.104614 39.264 223.112183 14.719 225.127945 15.011 227.143875 27.271 234.104614 8.003 235.112778 26.368 237.128006 53.146999 239.107941 7.23 249.12851 8.208 251.143402 7.341 253.125717 7.889 253.159729 9.563 255.137512 7.955 262.135803 11.452 267.175476 9.032 277.160583 20.886999 281.191528 10.614 291.175446 31.225 295.171631 12.243 297.187714 7.619 301.159515 20.429001 307.170013 13.33 309.186249 46.403999 319.170441 47.93 325.181061 11.073 327.197571 12.62 337.180969 57.550999 355.191315 38.083 435.159149 32.335999 END IONS BEGIN IONS TITLE=CCMSLIB00010134926 PEPMASS=473.174 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=MCE-DRUG NAME=dexamethasone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=VQODGRNSFPNSQE-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134926 SCANS=5202 43.017845 16.747 67.054131 12.341 69.069717 11.072 79.054138 10.334 81.069649 9.786 91.05407 23.539 93.069763 15.964 95.049011 9.525 95.085251 11.036 98.984047 49.374001 105.069801 28.889999 107.085449 30.481001 109.064842 8.521 109.101051 12.924 119.085571 31.152 121.064735 52.646999 121.101028 9.828 123.080521 7.782 128.062027 8.514 131.085754 20.417 133.101212 13.702 135.080505 20.374001 137.096237 8.753 143.085724 19.599001 145.064835 26.099001 145.101028 7.832 147.080551 100.0 149.095963 8.93 155.085297 10.263 157.101593 8.1 159.080612 50.075001 161.059784 16.462999 161.096252 31.407 167.085617 9.222 171.080704 54.479 173.096436 21.798 173.517395 8.612 179.085098 9.528 185.096588 38.584999 187.075485 18.900999 195.081512 8.689 196.088577 10.04 197.096191 17.902 204.094055 12.665 209.096588 17.256001 210.104736 9.719 211.11235 18.917 212.120728 8.322 213.128174 9.745 219.117462 15.022 221.096588 12.82 222.104614 39.264 223.112183 14.719 225.127686 15.011 227.143829 9.218 234.104614 8.003 235.112823 26.368 237.128204 21.434 249.12851 8.208 262.135803 11.452 END IONS BEGIN IONS TITLE=CCMSLIB00010134927 PEPMASS=473.174 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=MCE-DRUG NAME=dexamethasone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=VQODGRNSFPNSQE-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134927 SCANS=5203 107.085411 18.899 137.096451 16.171 147.080536 53.141998 149.096008 15.968 151.111847 19.566999 161.096466 29.837 171.081085 17.636999 173.533768 12.104 185.096191 19.141001 187.075821 34.362 211.112137 17.955 227.144073 31.164 235.112411 19.594999 237.128067 66.065002 239.107941 12.562 277.160126 32.258999 281.191498 18.443001 291.175323 38.264 295.171844 21.273001 297.187714 13.238 301.159485 29.969999 307.170441 17.134001 309.186157 80.629997 319.170288 83.281998 325.181061 19.24 327.197571 21.927999 337.180939 100.0 355.191193 66.171997 435.159027 56.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010134928 PEPMASS=473.174 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=MCE-DRUG NAME=dexamethasone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=VQODGRNSFPNSQE-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134928 SCANS=5204 98.984131 18.990999 107.085411 29.674999 135.080597 22.677 137.096298 32.514 147.080521 81.043999 149.096237 37.578999 149.720032 22.191999 151.111725 19.830999 159.080383 16.927999 161.05983 15.156 161.096207 47.883999 171.080856 29.823 173.096252 18.18 173.526016 27.943001 177.090775 16.92 185.096542 37.832001 187.075699 61.653999 211.112427 29.865 213.12851 18.084999 225.128281 21.982 227.143768 51.312 235.112915 34.963001 237.127884 100.0 251.143402 13.813 253.125717 14.844 253.159729 17.993999 255.137512 14.968 267.175476 16.995001 277.161011 39.299999 281.191559 19.079 291.175537 58.752998 295.171387 19.625 301.159515 38.438 307.169708 25.082001 309.18634 66.047997 319.170593 89.611 337.18103 90.612 355.191528 38.113998 435.159454 24.233999 END IONS BEGIN IONS TITLE=CCMSLIB00010134929 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134929 SCANS=5205 41.038677 0.111 41.272919 0.217 42.033901 0.088 43.017925 0.113 44.049492 0.797 45.033558 0.211 50.01519 0.353 51.022999 11.531 52.030823 0.244 53.038643 1.383 55.017902 1.385 57.033497 0.19 63.022961 0.319 65.038605 6.954 66.046425 0.402 67.05426 0.112 74.015106 0.101 76.030769 0.372 77.038597 7.886 77.040787 0.129 78.046425 4.185 79.05423 13.669 79.05632 0.209 81.033516 0.23 86.060234 0.137 89.038612 1.084 90.046425 2.659 91.054253 22.034 91.057152 0.238 92.025726 0.3 92.062073 0.913 93.069916 2.609 94.041359 0.47 94.077728 0.119 95.049164 16.079 95.051918 0.177 96.056992 0.291 102.046425 1.65 103.054245 9.496 103.058289 0.103 104.062057 2.802 105.033531 2.442 105.044762 2.121 105.069885 10.009 106.041451 0.088 107.049164 14.567 107.053093 0.159 107.085602 0.219 108.057037 0.338 109.064842 0.335 115.054291 0.191 117.069878 0.128 118.041351 3.892 118.065201 0.127 119.049187 8.359 119.085564 0.308 120.057014 3.843 121.028435 0.101 121.064835 13.214 121.066917 0.142 122.036324 0.243 122.072655 2.224 123.044113 0.213 123.080452 0.449 124.051964 0.127 131.04921 1.578 132.056931 0.415 133.028488 0.673 133.06485 4.988 133.075745 0.129 134.072662 11.532 134.075027 0.086 135.038086 0.1 135.041122 0.084 135.044098 20.982 135.046387 0.12 135.050156 0.177 135.055984 0.118 135.08049 2.718 137.059875 0.155 137.096176 0.289 138.067719 0.193 147.067749 0.127 147.080536 0.705 149.056244 0.079 149.059799 2.243 149.713531 0.242 149.716736 0.241 149.718552 0.077 150.06041 0.19 150.067581 27.285 150.074692 0.201 150.076981 0.105 151.039062 1.425 162.091476 0.099 165.058426 0.328 165.064728 0.19 165.069214 0.077 165.080643 0.074 165.082886 0.598 165.091125 100.0 165.09874 0.741 165.101761 0.333 165.104019 0.08 165.116806 0.293 165.123703 0.338 173.520966 0.188 173.522232 0.119 173.524902 0.224 173.527435 0.218 177.091125 0.1 194.117752 0.792 238.144394 0.257 346.201355 11.663 END IONS BEGIN IONS TITLE=CCMSLIB00010134930 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134930 SCANS=5206 44.049461 1.794 57.033455 0.338 77.038658 0.454 79.054085 4.522 86.060234 0.309 90.046165 0.414 91.054077 1.264 92.062035 0.319 93.069801 0.266 95.048927 0.773 103.054138 4.397 104.061951 0.985 105.069794 10.97 107.049034 1.85 109.064804 0.473 118.041237 2.303 119.048965 1.583 119.085594 0.354 120.056946 2.11 121.064713 3.006 122.072479 1.039 123.080376 0.559 131.049149 0.763 132.056473 0.372 133.064774 7.031 133.075516 0.29 134.072617 7.181 135.044052 5.458 135.055984 0.266 135.080429 2.823 147.06781 0.286 147.080658 0.79 149.059982 1.006 150.06752 30.736 165.058426 0.739 165.064728 0.429 165.091156 100.0 165.117188 0.659 165.123703 0.761 173.520065 0.424 173.524597 0.505 173.527435 0.491 194.117828 1.784 238.144394 0.58 346.201355 26.254999 END IONS BEGIN IONS TITLE=CCMSLIB00010134931 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134931 SCANS=5207 44.049484 5.835 57.033455 1.101 77.038658 1.478 79.054085 14.711 86.060234 1.006 90.046165 1.346 91.054077 4.111 92.062035 1.037 93.069801 0.864 95.048927 2.516 103.054138 14.307 104.061951 3.205 105.069801 35.692001 107.049034 6.02 109.064804 1.54 118.041237 7.492 119.048965 5.152 119.085594 1.151 120.056946 6.865 121.064713 9.781 122.072479 3.382 123.080376 1.817 131.049149 2.483 132.056473 1.211 133.064774 22.875999 133.075516 0.945 134.072617 23.362 135.044052 17.757 135.055984 0.866 135.080475 9.186 147.06781 0.931 149.059982 3.271 150.06752 100.0 165.091202 79.427002 173.520218 1.379 173.527496 1.599 END IONS BEGIN IONS TITLE=CCMSLIB00010134932 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134932 SCANS=5208 44.049412 1.444 105.06971 0.632 133.064728 0.548 135.08017 0.501 147.08075 0.79 150.067505 6.305 165.058426 0.739 165.064728 0.429 165.091171 100.0 165.117188 0.659 165.123703 0.761 173.519913 0.401 194.117889 1.784 238.144669 0.58 346.202606 3.36 END IONS BEGIN IONS TITLE=CCMSLIB00010134933 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134933 SCANS=5209 44.049515 0.838 147.080521 0.824 150.067734 1.872 165.091095 100.0 173.524597 0.918 173.527359 0.841 194.117752 2.76 238.144104 1.039 346.201202 47.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010134934 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134934 SCANS=5210 44.049427 5.835 57.033455 1.101 77.038658 1.478 79.054016 14.711 86.060234 1.006 90.046165 1.346 91.054031 4.111 92.062035 1.037 93.069801 0.864 95.048874 2.516 103.054092 14.307 104.061913 3.205 105.069756 35.692001 107.049004 6.02 109.064804 1.54 118.041161 7.492 119.049004 5.152 119.085327 1.151 120.056915 6.865 121.064674 9.781 122.072449 3.382 123.080559 1.817 131.049225 2.483 132.056473 1.211 133.064743 22.875999 133.075516 0.945 134.072601 23.362 135.043991 17.757 135.055984 0.866 135.080414 9.186 147.06781 0.931 149.059952 3.271 150.067505 100.0 165.091202 79.427002 173.527496 1.599 END IONS BEGIN IONS TITLE=CCMSLIB00010134935 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134935 SCANS=5211 44.049431 1.444 105.06971 0.632 133.064728 0.548 135.08017 0.501 147.080612 0.79 150.06749 6.305 165.058426 0.739 165.064728 0.429 165.091141 100.0 165.117188 0.659 165.123703 0.761 173.519913 0.401 194.117844 1.784 238.144669 0.58 346.202362 3.36 END IONS BEGIN IONS TITLE=CCMSLIB00010134936 PEPMASS=346.201 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=MCE-DRUG NAME=Bevantolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134936 SCANS=5212 44.049515 0.838 147.080521 0.824 150.067734 1.872 165.091141 100.0 173.524597 0.918 194.11792 2.76 238.144104 1.039 346.201263 47.727001 END IONS BEGIN IONS TITLE=CCMSLIB00010134937 PEPMASS=409.132 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=MCE-DRUG NAME=Tesaglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O INCHI=InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 INCHIAUX=CXGTZJYQWSUFET-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134937 SCANS=5213 51.022964 6.453 53.038616 2.151 65.038605 4.417 77.038574 21.281 78.984871 2.106 79.021019 8.74 91.054192 33.320999 92.062004 2.296 93.069893 18.059 95.049149 26.952 103.054214 27.577999 105.044769 3.656 119.049187 7.577 120.056915 33.403999 121.064751 100.0 149.715546 7.205 149.718124 2.121 173.517654 4.386 173.521378 2.464 173.523499 6.638 173.526154 3.458 173.528381 4.992 173.531143 4.373 199.042542 62.346001 335.096558 5.543 END IONS BEGIN IONS TITLE=CCMSLIB00010134938 PEPMASS=409.132 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=MCE-DRUG NAME=Tesaglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O INCHI=InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 INCHIAUX=CXGTZJYQWSUFET-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134938 SCANS=5214 79.021019 12.587 91.053925 7.864 93.069946 6.22 119.04921 9.639 120.05687 39.52 121.064705 100.0 173.517654 6.316 173.528381 7.189 173.531143 6.298 199.042572 89.787003 335.096558 7.983 END IONS BEGIN IONS TITLE=CCMSLIB00010134939 PEPMASS=409.132 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=MCE-DRUG NAME=Tesaglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O INCHI=InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 INCHIAUX=CXGTZJYQWSUFET-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134939 SCANS=5215 79.021126 11.143 91.053925 7.864 93.069946 6.22 119.04921 9.639 120.05687 39.52 121.064705 100.0 173.528381 7.189 199.042664 8.53 END IONS BEGIN IONS TITLE=CCMSLIB00010134940 PEPMASS=409.132 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=MCE-DRUG NAME=Tesaglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O INCHI=InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 INCHIAUX=CXGTZJYQWSUFET-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134940 SCANS=5216 79.020988 18.082001 173.531143 9.047 199.042511 100.0 335.096558 11.467 END IONS BEGIN IONS TITLE=CCMSLIB00010134941 PEPMASS=409.132 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=MCE-DRUG NAME=Tesaglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O INCHI=InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 INCHIAUX=CXGTZJYQWSUFET-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134941 SCANS=5217 79.020935 11.103 173.517654 7.035 199.042618 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134947 PEPMASS=571.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=carbenoxolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 INCHIAUX=OBZHEBDUNPOCJG-WBXJDKIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134947 SCANS=5223 43.017941 3.656 55.054211 12.038 57.069931 5.881 67.054131 11.919 69.069771 15.117 79.054131 7.294 81.069778 30.884001 83.04892 9.566 83.085403 6.744 91.054153 9.605 93.069832 24.877001 95.048996 6.975 95.085464 57.421001 97.10125 2.811 101.023193 7.802 105.069847 24.615 107.085442 52.353001 109.064857 7.088 109.101097 26.301001 119.08551 45.174 121.064934 8.185 121.101112 48.421001 123.080261 6.451 123.116791 15.212 131.085541 6.718 133.101166 27.973 135.080505 13.165 135.116852 36.938999 143.085648 5.292 145.101349 11.364 147.080444 2.835 147.116852 18.094999 149.096207 46.181999 149.132477 20.23 149.71312 4.471 149.715988 25.389999 149.717911 4.308 157.101181 10.147 159.117004 13.07 161.096146 4.976 161.132492 14.598 163.111542 8.097 163.148239 6.486 169.101181 3.664 171.117264 8.178 173.096436 2.738 173.132614 16.645 173.522079 14.07 173.524948 13.537 173.526871 12.763 173.531158 10.025 175.112137 7.067 175.148438 19.407 177.164032 14.621 178.077789 2.638 185.13269 4.823 187.111801 3.306 187.148605 9.954 189.070038 3.096 189.127762 3.48 189.164017 24.855 191.17955 6.672 197.132462 6.44 199.148331 11.702 201.127304 3.877 201.164001 3.879 203.143417 3.522 213.164032 3.911 215.143555 7.703 215.179672 4.179 217.159241 15.967 219.174835 2.911 225.163528 2.546 227.179764 4.253 235.170029 8.272 241.195404 3.906 263.165131 5.741 267.210754 4.05 285.221771 9.868 289.180267 3.495 357.244049 6.843 407.331573 3.979 435.326752 7.058 453.336853 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134948 PEPMASS=571.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=carbenoxolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 INCHIAUX=OBZHEBDUNPOCJG-WBXJDKIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134948 SCANS=5224 55.054123 9.003 67.054062 11.919 69.069633 10.764 79.054024 7.294 81.069672 30.884001 83.04892 9.566 83.085335 6.744 91.054039 9.605 93.069756 23.837 95.048889 6.975 95.085373 52.09 101.023193 7.802 105.069801 24.615 107.085365 52.353001 109.101028 26.301001 119.08548 45.174 121.065018 8.185 121.101028 48.421001 123.08017 6.451 123.116722 12.199 131.085541 6.718 133.101105 27.973 135.080536 13.165 135.116867 36.938999 145.101517 11.314 147.116852 18.094999 149.096222 46.181999 149.132446 12.523 149.716843 7.82 157.101135 8.822 159.117081 13.07 161.132416 14.598 163.111496 8.097 171.117447 8.178 173.132614 16.645 173.522186 14.07 173.527161 12.763 173.531158 10.025 175.112335 6.731 175.148483 19.407 177.164108 14.621 187.148773 9.954 189.164139 24.855 197.13237 6.44 199.148346 11.702 215.143646 7.703 217.159668 13.503 235.170395 8.272 263.16571 5.741 357.244049 6.843 435.327179 7.058 453.33728 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134949 PEPMASS=571.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=carbenoxolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 INCHIAUX=OBZHEBDUNPOCJG-WBXJDKIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134949 SCANS=5225 55.054123 17.195999 67.054062 22.767 69.069633 20.561001 79.054024 13.933 81.069672 58.992001 83.04892 18.271999 83.085335 12.882 91.054039 18.346001 93.069756 45.532001 95.048889 13.323 95.085388 99.499001 101.023193 14.903 105.069801 47.018002 107.085365 100.0 109.101028 50.237999 119.08548 86.288002 121.065018 15.634 121.101028 92.489998 123.08017 12.322 123.116791 23.301001 131.085541 12.833 133.101105 53.431999 135.080536 25.146 135.116852 70.557999 145.101517 21.611 147.116852 34.563 149.096222 88.212997 149.132477 20.690001 157.101135 16.851 159.117081 24.965 161.132462 27.884001 163.111496 15.467 171.117447 15.621 173.132614 31.795 173.522186 26.875 175.112335 12.857 175.148392 37.07 177.163864 11.788 187.148773 19.013 189.164078 47.476002 197.13237 12.302 199.148346 22.351999 215.143646 14.713 217.160065 18.378 END IONS BEGIN IONS TITLE=CCMSLIB00010134950 PEPMASS=571.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=carbenoxolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 INCHIAUX=OBZHEBDUNPOCJG-WBXJDKIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134950 SCANS=5226 95.085304 13.825 123.116631 11.625 135.117004 8.132 149.132431 16.285 161.132324 9.789 173.527161 16.597 175.148697 11.649 177.164215 19.013 189.164246 20.76 217.159393 17.559999 235.170395 10.757 263.16571 7.465 357.244049 8.898 435.327179 9.178 453.338287 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134951 PEPMASS=571.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=carbenoxolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 INCHIAUX=OBZHEBDUNPOCJG-WBXJDKIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134951 SCANS=5227 149.716843 7.82 173.531158 10.025 453.336487 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010134952 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134952 SCANS=5228 41.038677 1.316 42.03392 1.371 43.017933 0.135 45.033592 0.16 46.780899 0.116 47.284832 0.219 51.023003 0.436 52.018246 0.207 53.026085 0.155 53.038643 1.205 54.033886 1.45 55.029148 0.21 55.041714 0.757 55.054287 0.652 56.049538 0.598 57.033554 0.223 58.065189 29.309 58.071918 0.232 59.049202 1.713 65.038605 0.949 66.033836 0.623 66.046387 0.126 67.041679 0.445 67.054245 2.526 68.049484 5.253 69.044739 0.528 69.05732 0.429 69.069923 0.17 70.065208 0.2 72.080818 0.149 75.022964 0.089 77.03862 0.991 78.033859 0.176 78.046509 0.073 79.054245 5.384 80.049484 0.708 81.044769 0.523 81.057343 0.18 81.069893 6.912 82.052567 0.229 82.06514 0.36 83.049194 0.48 83.060371 1.247 87.091484 0.171 89.038589 0.113 89.107353 26.784 89.120163 0.207 90.046455 0.104 91.05426 3.34 92.049545 0.339 93.05735 0.804 93.069908 2.376 94.06514 2.509 95.049217 3.813 95.056412 0.153 95.060387 45.735001 95.063248 0.496 95.066048 0.133 95.079094 0.149 95.085503 0.85 96.044418 0.36 96.068214 1.043 97.064842 0.312 97.07605 1.407 101.107384 5.46 102.046448 0.09 103.054276 1.209 104.0495 0.739 104.06205 0.063 105.0448 0.604 105.057358 0.089 105.069939 2.968 106.052589 0.294 106.06517 1.567 107.060417 0.336 107.072983 0.342 107.085548 1.239 108.068192 0.086 108.080772 0.219 109.064339 0.198 109.076073 10.232 109.078384 0.075 110.060028 0.211 111.081924 0.147 111.091759 0.843 113.070992 2.388 115.05426 0.487 116.049507 0.174 116.062096 0.068 117.057343 1.465 117.069977 0.103 118.052582 0.293 118.065178 0.918 118.908951 0.306 119.060471 0.657 119.072998 0.418 119.085373 0.356 119.925575 0.14 120.068245 0.234 120.080879 0.676 120.924629 2.04 121.07608 2.984 121.08857 0.104 122.083839 0.101 123.091682 4.703 125.096298 0.151 128.062134 0.536 129.069962 0.242 130.065216 1.935 131.060486 0.816 131.073029 1.25 132.068314 0.913 132.080841 1.433 133.064346 0.137 133.07608 3.628 134.083954 0.179 134.096405 0.197 135.091766 1.494 137.107376 0.528 141.057419 0.084 142.065155 0.232 143.06041 0.16 143.072922 0.15 143.08577 0.239 144.068298 0.447 144.080856 1.008 145.06488 0.104 145.076126 3.003 145.088654 0.688 146.083908 0.732 146.096588 0.616 147.091751 5.422 147.105209 0.174 148.099655 0.491 149.070969 0.208 149.107452 0.363 149.703232 0.114 149.711807 0.279 149.713806 0.275 149.716949 0.312 149.71936 0.142 149.726532 0.105 149.729767 0.08 150.115631 0.156 154.065277 0.305 155.060562 0.082 155.072983 0.166 156.068253 0.132 157.076157 0.705 158.084015 0.288 158.09668 0.207 159.091797 7.697 160.099426 0.346 160.112213 0.71 161.107437 4.776 161.122894 0.173 162.127869 0.224 163.123001 0.416 168.081085 0.1 169.076187 0.167 170.084076 0.147 170.09671 0.568 171.091934 1.327 172.099716 1.288 173.107544 0.271 173.517853 0.163 173.521927 0.086 173.524323 0.263 173.526733 0.232 173.530365 0.161 173.533051 0.144 174.115555 0.291 175.123383 0.746 176.987579 1.161 177.13887 1.048 185.107727 0.17 187.110321 0.159 187.113113 0.367 187.115402 0.213 187.123138 55.359001 187.132935 0.375 189.122818 0.139 189.125702 0.25 189.128738 0.722 189.138748 100.0 189.146667 0.372 189.148849 0.568 189.151596 0.198 189.154449 0.085 189.157196 0.087 189.17836 0.233 191.154648 0.227 194.998108 0.593 205.110901 0.135 205.122253 0.163 205.133774 22.406 205.144882 0.107 205.156235 0.159 205.17009 1.426 215.154739 0.397 233.0504 0.211 233.151306 0.247 233.153778 0.134 233.165115 33.143002 233.175995 0.193 233.17868 0.192 235.175446 0.328 235.180832 17.749001 235.194611 0.11 251.059692 0.168 279.207336 14.74 367.306702 2.355 END IONS BEGIN IONS TITLE=CCMSLIB00010134953 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134953 SCANS=5229 41.038719 0.943 42.033966 0.797 43.017956 0.321 45.033592 0.38 54.033791 0.299 55.054337 0.615 56.049564 1.422 57.033554 0.531 58.065189 69.693001 58.071918 0.552 59.049198 4.073 67.054268 2.464 68.049515 1.361 69.069969 0.39 70.065254 0.476 72.080818 0.355 77.038788 0.378 79.054253 7.881 80.049484 0.742 81.044785 1.245 81.069908 6.581 82.065155 0.296 83.049202 1.142 83.060387 2.965 87.091484 0.408 89.107353 63.689999 89.120163 0.492 91.054283 2.353 93.069916 4.651 94.065071 1.832 95.049194 0.931 95.060425 74.292 95.079094 0.353 95.085533 2.021 96.06823 1.486 97.064842 0.741 97.076035 1.827 101.107384 12.984 105.069977 5.297 106.065292 0.584 107.060394 0.799 107.085556 2.212 109.063133 0.375 109.066269 0.308 109.076111 20.121 111.081924 0.349 111.091797 2.004 113.071091 3.721 118.065254 0.957 118.908951 0.729 119.060524 1.563 119.085022 0.394 119.925575 0.332 120.081131 0.298 120.924629 4.851 121.076134 7.095 123.091751 10.275 125.096298 0.36 129.070007 0.385 130.065353 0.658 131.060654 1.55 131.073059 1.418 132.06842 0.699 132.080872 1.219 133.064346 0.326 133.076111 8.628 134.096298 0.395 135.091797 3.553 137.107346 1.256 143.085892 0.569 144.080856 0.583 145.076157 7.14 145.088654 1.049 146.083908 1.737 146.096725 1.157 147.091827 7.589 147.105209 0.413 148.09996 0.323 149.107513 0.863 149.7108 0.663 150.115631 0.371 155.072983 0.376 158.096985 0.38 159.091858 13.516 160.099106 0.399 160.11232 1.688 161.107513 10.644 161.122894 0.41 163.122955 0.988 170.096817 1.352 171.092087 0.765 172.099747 2.39 173.10759 0.374 173.517853 0.389 173.524826 0.58 173.527267 0.552 173.530365 0.382 173.533051 0.342 174.115875 0.311 175.123398 1.773 176.987579 2.762 177.138947 1.487 185.107895 0.394 187.123199 62.066002 189.138824 100.0 189.17836 0.554 191.154648 0.541 194.998108 1.411 205.110901 0.321 205.133926 21.375999 205.156235 0.379 205.170059 1.122 215.154694 0.943 233.0504 0.502 233.165237 35.757 235.180862 24.809999 251.059692 0.4 279.207336 35.050999 367.306702 5.6 END IONS BEGIN IONS TITLE=CCMSLIB00010134954 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134954 SCANS=5230 41.038719 1.269 42.033966 1.073 43.017956 0.432 45.033592 0.511 54.033791 0.403 55.054337 0.828 56.049545 1.914 57.033554 0.714 58.065189 93.808998 58.071918 0.743 59.049202 5.483 67.054268 3.316 68.049515 1.832 69.069969 0.525 70.065254 0.64 72.080788 0.417 77.038788 0.508 79.05426 10.608 80.049484 0.999 81.044785 1.675 81.069908 8.858 82.065155 0.398 83.049202 1.538 83.060387 3.991 89.107368 12.067 91.054283 3.167 93.069916 6.26 94.065071 2.466 95.049194 1.253 95.060425 100.0 95.079094 0.475 95.085533 2.72 96.06823 2.0 97.064842 0.998 97.076057 2.459 101.107475 0.637 105.069962 7.13 106.065292 0.786 107.060394 1.076 107.085579 2.978 109.063133 0.504 109.066269 0.414 109.076103 27.084 111.081924 0.469 111.091728 2.698 113.071075 5.008 118.065254 1.288 118.908951 0.981 119.060524 2.104 119.085022 0.53 119.925575 0.447 120.081131 0.401 120.924614 6.53 121.076118 9.55 123.091759 13.831 129.070007 0.518 130.065353 0.886 131.060593 2.086 131.073059 1.908 132.06842 0.94 132.080872 1.641 133.064346 0.439 133.076096 11.614 134.096298 0.531 135.091812 4.782 137.107361 1.691 143.085892 0.766 144.080856 0.784 145.076141 9.611 145.088654 1.412 146.083908 2.338 146.096725 1.558 147.091812 10.215 147.105209 0.556 148.09996 0.435 149.107513 1.162 150.115631 0.499 155.072983 0.506 158.096985 0.512 159.091858 18.193001 160.099106 0.538 160.11232 2.272 161.107544 14.327 161.122894 0.553 163.122849 1.33 170.096817 1.819 171.092087 1.029 172.099747 3.217 173.10759 0.503 173.524933 0.78 173.527267 0.743 174.115875 0.419 175.123245 1.565 177.138992 2.002 185.107895 0.531 187.12323 22.819 189.13887 19.191999 205.134033 4.057 205.169662 0.418 233.165405 2.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134955 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134955 SCANS=5231 56.049629 0.375 58.065178 36.950001 59.049194 1.326 72.080841 0.355 79.054199 1.139 81.069893 0.956 83.060387 0.916 87.091484 0.408 89.107323 61.362 89.12014 0.472 93.069893 0.59 95.060417 9.323 97.075958 0.589 101.107346 6.591 105.070061 0.906 107.085495 0.916 109.076103 5.138 111.091873 1.403 113.071213 0.554 120.924774 0.635 121.076218 1.102 123.091698 1.916 125.096298 0.36 131.060959 0.35 133.076172 1.36 135.091751 0.757 137.107315 0.415 145.076324 0.581 147.091858 1.562 159.091843 3.083 161.107452 4.169 163.123199 0.419 173.517853 0.389 173.524719 0.571 173.533051 0.342 175.123428 1.773 176.987564 2.762 177.13884 0.618 187.123169 62.066002 189.138779 100.0 189.17836 0.554 191.154648 0.541 194.997925 1.411 205.110901 0.321 205.133865 21.375999 205.156723 0.329 205.170166 1.122 215.154694 0.943 233.165176 35.757 235.18074 16.502001 279.207245 6.751 END IONS BEGIN IONS TITLE=CCMSLIB00010134956 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134956 SCANS=5232 58.06522 27.955 89.107368 100.0 89.120178 0.773 95.060776 1.181 101.107399 20.386 109.076294 1.152 111.091866 0.781 149.7108 1.041 159.091965 0.975 161.107559 1.234 173.530365 0.601 175.123581 0.853 176.987625 1.407 187.123276 49.341 189.138901 89.584999 194.998306 2.02 205.134003 16.865 205.155807 0.595 233.0504 0.788 233.165298 46.346001 235.180939 38.953999 251.059692 0.628 279.207367 55.034 367.306702 8.792 END IONS BEGIN IONS TITLE=CCMSLIB00010134957 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134957 SCANS=5233 41.038719 1.269 42.033966 1.073 43.017956 0.432 45.033592 0.511 54.033791 0.403 55.054337 0.828 56.049545 1.914 57.033554 0.714 58.065193 93.808998 58.071918 0.743 59.049202 5.483 67.054268 3.316 68.049515 1.832 69.069969 0.525 70.065254 0.64 72.080788 0.417 77.038788 0.508 79.05426 10.608 80.049484 0.999 81.044785 1.675 81.069908 8.858 82.065155 0.398 83.049202 1.538 83.060387 3.991 89.107368 12.067 91.054283 3.167 93.069916 6.26 94.065071 2.466 95.049194 1.253 95.060425 100.0 95.079094 0.475 95.085533 2.72 96.06823 2.0 97.064842 0.998 97.076057 2.459 101.107475 0.637 105.069962 7.13 106.065292 0.786 107.060394 1.076 107.085579 2.978 109.063133 0.504 109.066269 0.414 109.076103 27.084 111.081924 0.469 111.091728 2.698 113.071075 5.008 118.065254 1.288 118.908951 0.981 119.060524 2.104 119.085022 0.53 119.925575 0.447 120.081131 0.401 120.924614 6.53 121.076118 9.55 123.091759 13.831 129.070007 0.518 130.065353 0.886 131.060593 2.086 131.073059 1.908 132.06842 0.94 132.080872 1.641 133.064346 0.439 133.076096 11.614 134.096298 0.531 135.091812 4.782 137.107361 1.691 143.085892 0.766 144.080856 0.784 145.076141 9.611 145.088654 1.412 146.083908 2.338 146.096725 1.558 147.091812 10.215 147.105209 0.556 148.09996 0.435 149.107513 1.162 150.115631 0.499 155.072983 0.506 158.096985 0.512 159.091858 18.193001 160.099106 0.538 160.11232 2.272 161.107544 14.327 161.122894 0.553 163.122849 1.33 170.096817 1.819 171.092087 1.029 172.099747 3.217 173.10759 0.503 173.527267 0.743 174.115875 0.419 175.123245 1.565 177.138992 2.002 185.107895 0.531 187.12323 22.819 189.13887 19.191999 205.134033 4.057 205.169662 0.418 233.165405 2.306 END IONS BEGIN IONS TITLE=CCMSLIB00010134958 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134958 SCANS=5234 56.049629 0.375 58.065182 36.950001 59.049194 1.326 72.080841 0.355 79.054199 1.139 81.069893 0.956 83.060387 0.916 87.091484 0.408 89.10733 61.362 89.12014 0.472 93.069893 0.59 95.060417 9.323 97.075958 0.589 101.107346 6.591 105.070061 0.906 107.085495 0.916 109.076103 5.138 111.091873 1.403 113.071213 0.554 120.924774 0.635 121.076218 1.102 123.091698 1.916 125.096298 0.36 131.060959 0.35 133.076172 1.36 135.091751 0.757 137.107315 0.415 145.076324 0.581 147.091858 1.562 159.091843 3.083 161.107452 4.169 163.123199 0.419 173.517853 0.389 173.533051 0.342 175.123428 1.773 176.987564 2.762 177.13884 0.618 187.123169 62.066002 189.138779 100.0 189.17836 0.554 191.154648 0.541 194.997925 1.411 205.110901 0.321 205.133865 21.375999 205.156723 0.329 205.170166 1.122 215.154694 0.943 233.165176 35.757 235.18074 16.502001 279.207245 6.751 END IONS BEGIN IONS TITLE=CCMSLIB00010134959 PEPMASS=367.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1629013-22-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1 INCHI=InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23) INCHIAUX=SPEGERVLTUWZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134959 SCANS=5235 58.06522 27.955 89.107376 100.0 89.120178 0.773 95.060776 1.181 101.107399 20.386 109.076294 1.152 111.091866 0.781 159.091965 0.975 161.107559 1.234 175.123581 0.853 176.987625 1.407 187.123276 49.341 189.138901 89.584999 194.998306 2.02 205.134003 16.865 205.155807 0.595 233.0504 0.788 233.165283 46.346001 235.180939 38.953999 251.059692 0.628 279.207336 55.034 367.306702 8.792 END IONS BEGIN IONS TITLE=CCMSLIB00010134960 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134960 SCANS=5236 40.018272 3.902 41.038548 1.435 42.033916 5.251 43.017929 0.152 43.029156 0.754 43.054173 0.421 44.013165 0.494 45.033585 0.223 47.012848 0.208 51.004147 0.939 52.01823 12.134 57.06979 39.094002 57.073009 0.998 57.076283 0.426 59.029171 3.934 67.029076 7.859 68.013084 6.537 69.008324 0.27 69.044716 10.462 71.023979 0.748 73.028404 0.2 79.035393 1.091 87.024025 2.082 94.039986 5.404 95.023994 38.612999 95.026894 0.538 99.11676 1.23 107.03035 0.503 112.043327 0.109 112.045944 0.373 112.050514 100.0 112.054161 0.948 112.057381 0.853 112.064392 0.518 112.068558 0.442 113.034584 0.299 127.111786 0.282 135.02533 0.107 149.713409 0.332 149.716766 0.571 149.719666 0.21 173.519836 0.337 173.522583 0.327 173.525696 0.341 238.155502 10.773 264.013489 0.282 264.079468 40.926998 264.145874 0.303 390.18399 5.286 END IONS BEGIN IONS TITLE=CCMSLIB00010134961 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134961 SCANS=5237 41.038532 2.758 43.054138 0.809 57.069759 75.129997 57.073009 1.918 57.076283 0.818 59.02898 0.91 69.044533 1.084 87.023758 0.953 95.023804 2.481 99.116737 2.364 112.050392 100.0 112.058037 1.639 112.064392 0.995 112.068558 0.85 127.111786 0.543 149.713181 0.548 173.519836 0.648 173.522232 0.628 238.155518 20.702999 264.013489 0.543 264.079468 78.653 264.145874 0.582 390.18399 10.159 END IONS BEGIN IONS TITLE=CCMSLIB00010134962 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134962 SCANS=5238 41.038536 2.758 43.054138 0.809 57.069725 75.129997 57.073013 1.918 57.076283 0.818 59.02898 0.91 69.044533 1.084 87.023758 0.953 95.023804 2.481 112.050346 100.0 112.058037 1.639 112.064392 0.995 112.068459 0.85 173.522186 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010134963 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134963 SCANS=5239 41.038517 0.804 57.069748 69.935997 57.073006 1.844 57.076279 0.813 99.116631 2.063 112.050392 100.0 112.058029 1.73 112.068657 0.968 173.519836 0.802 173.522263 0.704 238.15567 10.337 264.079681 51.439999 390.184387 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010134964 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134964 SCANS=5240 57.069878 34.651001 99.116814 3.006 112.05056 36.451 127.111786 0.69 149.713181 0.697 173.522232 0.799 238.155457 26.322001 264.013489 0.69 264.079346 100.0 264.145874 0.739 390.18396 12.916 END IONS BEGIN IONS TITLE=CCMSLIB00010134965 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134965 SCANS=5241 41.038536 2.758 43.054138 0.809 57.069725 75.129997 57.073013 1.918 57.074673 1.434 57.076283 0.818 59.02898 0.91 69.044533 1.084 87.023758 0.953 95.023804 2.481 112.050346 100.0 112.058037 1.639 112.064392 0.995 112.068459 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010134966 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134966 SCANS=5242 41.038517 0.804 57.069752 69.935997 57.073006 1.844 57.074684 1.212 57.076279 0.813 99.116631 2.063 112.050392 100.0 112.058029 1.73 112.068657 0.968 173.519836 0.802 238.15567 10.337 264.079712 51.439999 390.184387 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010134967 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2334737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1 INCHIAUX=MEOYFIHNRBNEPI-UXIGCNINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134967 SCANS=5243 57.069885 34.651001 99.116814 3.006 112.050568 36.451 127.111786 0.69 173.522232 0.799 238.155441 26.322001 264.013489 0.69 264.079346 100.0 264.145874 0.739 390.18396 12.916 END IONS BEGIN IONS TITLE=CCMSLIB00010134968 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134968 SCANS=5244 41.038639 2.412 43.017803 0.308 51.022976 2.829 52.030785 0.388 53.002159 0.962 53.038635 2.045 55.017982 0.408 55.054214 15.775 55.058788 0.295 57.033554 0.401 57.069843 1.45 63.022942 1.101 65.038574 12.201 67.054192 0.895 69.033447 1.28 69.069786 75.212997 69.074181 0.743 69.076599 1.191 76.030792 0.198 77.038559 2.873 78.046387 5.537 79.054207 4.519 83.049255 0.364 83.085449 2.591 85.028313 0.441 89.038567 1.65 91.054214 31.094 93.069931 1.711 95.049141 10.447 102.04641 0.276 103.05423 4.161 104.062057 6.973 105.044724 1.392 105.069817 2.841 107.04921 1.336 107.085503 5.48 109.064796 0.78 111.11676 43.773998 111.120277 0.541 111.125755 0.569 111.129845 0.474 115.054237 7.939 117.069862 3.806 119.060371 0.239 119.085487 81.460999 119.089447 1.09 119.092651 0.882 119.095161 1.38 119.100098 1.091 119.105232 0.751 121.064781 0.246 128.062317 0.682 129.054504 0.49 129.069839 2.609 131.049088 0.633 131.085709 0.825 133.064713 1.023 135.044067 8.023 135.056244 0.314 135.080368 5.467 135.091873 0.376 141.069916 1.874 142.077835 0.416 143.085587 3.571 145.064804 0.359 147.044052 1.262 147.064911 0.519 149.059921 1.029 149.700333 0.475 149.710251 0.263 149.712402 0.447 149.71579 1.294 149.718414 0.604 149.720825 0.314 149.726151 0.472 153.070206 0.391 154.077682 0.492 155.060562 0.247 155.085693 2.493 156.093491 0.406 159.044266 0.888 165.069931 0.564 169.101456 2.905 173.522476 0.439 173.524445 0.659 173.529068 0.527 173.531235 0.478 178.078033 1.784 179.085815 0.628 184.124771 0.355 189.070221 0.85 190.077911 2.394 191.08577 3.636 192.093674 1.005 193.101501 1.124 202.078308 1.013 203.085831 3.699 204.093796 6.524 205.07933 0.355 205.101608 9.933 205.123764 0.298 215.085831 0.308 216.093109 0.297 217.101501 1.319 218.109497 4.107 219.080597 0.665 219.117233 1.591 231.081284 0.841 231.117752 0.775 232.124954 1.017 233.133102 1.246 235.075851 3.563 236.083694 5.244 237.091309 2.613 245.097458 0.661 247.148422 0.743 248.084167 0.54 249.091522 23.996 259.111633 0.927 261.090149 0.415 262.099121 0.741 263.107086 6.853 273.128998 0.381 273.164093 0.282 276.115906 0.37 277.122955 15.982 281.138977 0.527 291.138397 10.224 303.138458 1.163 317.154541 3.349 332.178101 1.789 347.100311 0.712 347.200775 100.0 347.299744 0.551 415.237335 2.535 END IONS BEGIN IONS TITLE=CCMSLIB00010134969 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134969 SCANS=5245 41.03862 2.412 43.017803 0.308 53.002159 0.962 53.038689 0.407 55.017982 0.408 55.054195 15.775 55.058788 0.295 57.033554 0.401 57.069839 1.45 67.054184 0.895 69.033447 1.28 69.069763 75.212997 69.074181 0.743 69.076599 1.191 79.05407 0.897 83.049255 0.364 83.085442 2.591 85.028313 0.441 91.054153 12.203 93.069977 0.379 95.049278 0.393 103.054237 1.492 104.062035 0.562 105.069794 2.841 107.049225 1.336 107.085464 5.48 109.064713 0.431 111.11673 43.773998 111.125755 0.569 111.129845 0.474 115.05423 3.503 117.069801 3.34 119.085396 70.146004 119.092842 0.882 119.095161 1.38 119.100098 1.091 119.105232 0.751 128.062622 0.559 129.054504 0.49 129.069839 2.609 131.049088 0.633 131.085709 0.825 133.064713 1.023 135.044083 8.023 135.056244 0.314 135.080353 5.467 135.091873 0.376 141.069916 1.874 142.077835 0.416 143.085602 3.571 147.044052 1.262 147.064911 0.519 149.059921 1.029 149.700333 0.475 149.715561 0.861 149.726151 0.472 153.070206 0.391 154.077682 0.492 155.085693 2.493 156.093491 0.406 159.044266 0.888 165.069656 0.428 169.101532 2.905 173.525513 0.568 173.529068 0.527 173.531235 0.478 178.078079 1.784 179.085815 0.628 184.124771 0.355 189.071014 0.285 190.077972 2.394 191.0858 3.636 192.093735 1.005 193.101501 1.124 202.078857 0.966 203.085907 3.699 204.093857 6.524 205.07933 0.355 205.101624 9.933 205.123764 0.298 216.093109 0.297 217.101501 1.319 218.109497 4.107 219.080597 0.665 219.117233 1.591 231.081284 0.841 231.117752 0.775 232.124954 1.017 233.133102 1.246 235.075912 3.563 236.08374 5.244 237.091293 2.613 245.097458 0.661 247.148346 0.743 248.084167 0.54 249.091614 23.996 259.111633 0.927 261.090149 0.415 262.099121 0.741 263.107147 6.853 273.128998 0.381 273.164093 0.282 276.115906 0.37 277.123016 15.982 281.138977 0.527 291.138489 10.224 303.138458 1.163 317.154541 3.349 332.178101 1.789 347.100311 0.712 347.200867 100.0 347.299744 0.551 415.237335 2.535 END IONS BEGIN IONS TITLE=CCMSLIB00010134970 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134970 SCANS=5246 41.03862 3.207 43.017803 0.409 53.002159 1.279 53.038689 0.541 55.017982 0.542 55.054195 20.973 55.058788 0.392 57.033554 0.533 57.069839 1.928 67.054184 1.19 69.033409 1.702 69.069763 100.0 69.074181 0.988 69.076599 1.584 79.05407 1.193 83.049255 0.484 83.085442 3.445 85.028313 0.586 91.054153 16.224001 93.069977 0.503 95.049278 0.522 103.054237 1.984 104.062035 0.747 105.069794 3.777 107.049225 1.776 107.085464 7.285 109.064713 0.573 111.116821 11.923 111.125969 0.478 115.05423 4.658 117.069801 4.441 119.08551 65.379997 119.092842 1.173 128.062622 0.743 129.069839 3.468 131.049088 0.841 131.085709 1.096 133.064682 1.137 135.044083 10.668 135.056244 0.418 135.080551 1.632 141.069916 2.492 142.077835 0.552 143.085602 4.748 147.044052 1.678 149.059921 1.368 153.070206 0.52 154.077682 0.654 155.085693 3.314 156.093491 0.54 159.044266 1.181 165.069656 0.569 169.101532 3.862 173.525513 0.755 178.078079 2.372 179.085815 0.835 184.124771 0.472 189.071014 0.379 190.077972 3.183 191.0858 4.834 192.093735 1.336 193.101501 1.495 202.078857 1.284 203.085907 4.918 204.093857 8.674 205.07933 0.472 205.101624 13.206 205.123764 0.397 216.093109 0.395 217.101501 1.754 218.109497 5.46 219.080597 0.884 219.117233 2.115 231.081284 1.118 231.117752 1.03 232.124954 1.352 233.133041 1.657 235.075912 4.738 236.08374 6.972 237.091461 1.621 245.097458 0.879 247.148651 0.498 248.084167 0.717 249.091614 31.903999 259.111633 1.232 261.090149 0.552 262.099121 0.985 263.107269 9.112 273.128998 0.506 273.164093 0.375 276.115906 0.492 277.123169 21.249001 291.138519 3.075 303.138458 1.546 317.154541 4.453 332.178101 2.379 347.20166 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010134971 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134971 SCANS=5247 69.069496 2.592 111.116364 20.940001 111.125618 0.569 111.129845 0.474 119.08506 63.436001 119.095161 1.38 119.100098 1.091 119.104973 0.751 129.054367 0.442 133.064377 0.99 135.080002 4.061 147.064926 0.443 173.531235 0.478 237.091003 1.525 247.148422 0.67 263.106567 0.981 277.122681 3.636 281.138977 0.527 291.138397 5.877 347.100311 0.712 347.200928 100.0 347.299744 0.551 415.237213 2.535 END IONS BEGIN IONS TITLE=CCMSLIB00010134972 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134972 SCANS=5248 69.033508 1.225 69.06987 10.659 111.11689 61.284 119.085617 98.205002 119.105568 0.809 129.054626 0.686 133.065048 1.433 135.080566 7.654 135.091873 0.526 147.064911 0.727 149.700333 0.665 149.715561 1.205 149.726151 0.661 173.529068 0.738 233.13327 0.559 237.09137 3.658 247.148132 1.04 249.091782 1.054 263.107086 2.499 277.122894 9.714 291.138519 14.313 347.200775 100.0 347.299744 0.637 415.237915 0.68 END IONS BEGIN IONS TITLE=CCMSLIB00010134973 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134973 SCANS=5249 41.03862 3.207 43.017803 0.409 53.002159 1.279 53.038689 0.541 55.017982 0.542 55.054203 20.973 55.058788 0.392 57.033554 0.533 57.069839 1.928 67.054184 1.19 69.033409 1.702 69.069771 100.0 69.074181 0.988 69.076599 1.584 79.05407 1.193 83.049255 0.484 83.085442 3.445 85.028313 0.586 91.054169 16.224001 93.069977 0.503 95.049278 0.522 103.054237 1.984 104.062035 0.747 105.069794 3.777 107.049225 1.776 107.085464 7.285 109.064713 0.573 111.116821 11.923 111.125969 0.478 115.05423 4.658 117.069801 4.441 119.085518 65.379997 119.092842 1.173 128.062622 0.743 129.069839 3.468 131.049088 0.841 131.085709 1.096 133.064682 1.137 135.044098 10.668 135.056244 0.418 135.080551 1.632 141.069916 2.492 142.077835 0.552 143.085602 4.748 147.044052 1.678 149.059921 1.368 153.070206 0.52 154.077682 0.654 155.085709 3.314 156.093491 0.54 159.044266 1.181 165.069656 0.569 169.101501 3.862 173.526169 0.684 178.078079 2.372 179.085815 0.835 184.124771 0.472 189.071014 0.379 190.077972 3.183 191.0858 4.834 192.093735 1.336 193.101501 1.495 202.078857 1.284 203.085892 4.918 204.093872 8.674 205.07933 0.472 205.101624 13.206 205.123764 0.397 216.093109 0.395 217.101501 1.754 218.109497 5.46 219.080597 0.884 219.117233 2.115 231.081284 1.118 231.117752 1.03 232.124954 1.352 233.133041 1.657 235.075912 4.738 236.083725 6.972 237.091461 1.621 245.097458 0.879 247.148651 0.498 248.084167 0.717 249.091599 31.903999 259.111633 1.232 261.090149 0.552 262.099121 0.985 263.10733 9.112 273.128998 0.506 273.164093 0.375 276.115906 0.492 277.123138 21.249001 291.138519 3.075 303.138458 1.546 317.154449 4.453 332.178101 2.379 347.20166 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010134974 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134974 SCANS=5250 69.069496 2.592 111.116356 20.940001 111.125618 0.569 111.129845 0.474 119.08506 63.436001 119.095161 1.38 119.100098 1.091 119.104973 0.751 129.054367 0.442 133.064377 0.99 135.080002 4.061 147.064926 0.443 173.530945 0.478 237.091003 1.525 247.148422 0.67 263.106567 0.981 277.122681 3.636 281.138977 0.527 291.138397 5.877 347.100311 0.712 347.200928 100.0 347.299744 0.551 415.237213 2.535 END IONS BEGIN IONS TITLE=CCMSLIB00010134975 PEPMASS=415.238 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=MCE-DRUG NAME=Palovarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ INCHIAUX=YTFHCXIPDIHOIA-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134975 SCANS=5251 69.033508 1.225 69.069885 10.659 111.116913 61.284 119.085625 98.205002 119.105568 0.809 129.054626 0.686 133.065048 1.433 135.080566 7.654 135.091873 0.526 147.064911 0.727 149.700333 0.665 149.715561 1.205 149.726151 0.661 173.529053 0.738 233.13327 0.559 237.09137 3.658 247.148132 1.04 249.091782 1.054 263.107086 2.499 277.122955 9.714 291.138519 14.313 347.200745 100.0 347.299744 0.637 415.237915 0.68 END IONS BEGIN IONS TITLE=CCMSLIB00010134976 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134976 SCANS=5252 41.038692 2.551 43.054344 1.918 48.125622 0.258 48.984051 0.123 51.022968 0.613 55.006393 0.16 61.979225 0.229 62.01511 0.4 63.022957 0.219 64.018234 0.161 65.518845 0.21 66.046387 0.283 72.98394 1.423 74.015099 0.12 75.022911 1.55 76.01815 0.295 76.030754 0.557 77.002724 0.107 78.033867 0.181 79.041656 0.474 86.015083 0.499 87.010338 0.323 88.018166 1.4 88.030823 0.142 89.025986 0.151 90.033829 0.153 92.036865 0.215 92.049507 0.46 93.044724 0.196 95.049187 0.138 96.044418 0.355 96.983971 0.996 97.979202 0.225 101.002701 0.36 102.033836 1.672 103.041656 2.85 104.0495 0.463 105.044807 0.182 110.999855 0.14 111.994759 0.132 112.018188 0.493 113.026009 3.155 114.010582 0.184 114.033882 0.224 115.041718 0.211 116.036964 0.166 117.044762 0.271 119.085464 0.43 120.044411 2.395 120.983978 1.262 121.03978 0.196 121.979202 0.268 122.999588 0.312 123.994919 0.375 125.002693 0.191 128.013596 0.552 129.010361 0.131 129.044754 11.982 129.047195 0.167 130.005478 0.151 130.040039 2.622 130.052597 8.613 130.055634 0.147 131.036545 0.316 131.06044 0.971 133.052292 0.25 138.010574 13.085 138.01326 0.222 139.005829 0.208 139.029114 1.257 140.036957 5.111 141.021561 0.12 142.052673 0.573 147.055344 0.767 147.994904 19.775999 147.997604 0.31 148.063232 0.285 149.69812 0.14 149.710999 0.298 149.713608 0.431 149.716187 0.721 149.718918 0.349 149.720428 0.134 149.722717 0.291 149.734573 0.13 150.010635 0.445 152.013626 1.0 153.021484 0.508 156.055679 10.531 157.039749 0.662 157.055908 0.287 157.063522 42.250999 157.06633 0.634 157.069778 0.307 158.047562 5.063 158.071426 0.162 159.079178 0.133 165.013229 0.181 165.017334 0.146 165.021561 39.264 165.024811 0.376 165.029587 0.212 166.005585 1.523 166.029434 0.856 173.519257 0.411 173.521805 0.321 173.52446 0.467 173.526596 0.276 173.53006 0.429 174.066376 0.23 175.005966 6.365 176.013824 0.418 177.021637 0.514 184.050781 0.496 185.05864 0.945 191.024643 3.403 192.022141 0.37 192.024521 0.394 192.02861 0.215 192.03244 50.712002 192.042633 0.304 192.045807 0.174 193.016495 4.524 194.048126 0.423 195.032166 0.162 203.000565 0.14 203.069199 0.146 219.019806 0.137 219.055954 0.162 219.97757 0.603 219.987823 0.552 220.011414 0.169 220.014999 0.598 220.017502 0.621 220.0224 0.123 220.027573 95.196999 220.032135 1.48 220.03746 0.74 220.040161 0.717 220.043716 0.195 220.068085 0.467 220.077896 0.666 221.011581 0.453 238.038147 30.111 262.008789 0.614 262.023071 0.399 262.049988 0.49 262.053375 0.297 262.057922 0.67 262.06134 0.473 262.074493 100.0 262.087524 0.475 262.09079 0.661 262.139343 0.587 262.158356 0.291 280.085114 37.808998 280.103546 0.248 391.072876 0.489 433.119965 12.983 END IONS BEGIN IONS TITLE=CCMSLIB00010134977 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134977 SCANS=5253 48.125622 0.271 119.085464 0.451 129.04509 0.375 156.055954 0.885 157.063721 7.035 165.021774 4.974 173.519257 0.432 173.53006 0.451 175.005478 0.289 184.051025 0.378 185.058884 0.572 192.032684 17.580999 193.016693 0.306 219.97757 0.633 219.987823 0.58 220.027817 100.0 220.068085 0.49 220.077896 0.699 238.038361 30.403999 262.008789 0.645 262.023071 0.419 262.050415 0.515 262.074585 94.462997 262.139343 0.616 262.158356 0.305 280.085388 17.278999 391.072876 0.514 433.119965 13.638 END IONS BEGIN IONS TITLE=CCMSLIB00010134978 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134978 SCANS=5254 119.085815 0.336 129.04509 0.375 156.055954 0.885 157.063721 7.035 165.021774 4.974 173.529312 0.451 175.005478 0.289 184.051025 0.378 185.058884 0.572 192.032684 17.580999 193.016693 0.306 219.97757 0.633 219.987823 0.58 220.027817 100.0 220.068085 0.49 220.077896 0.699 238.038391 30.403999 262.074738 6.734 280.085693 1.118 END IONS BEGIN IONS TITLE=CCMSLIB00010134979 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134979 SCANS=5255 119.085236 0.356 173.530258 0.371 220.027786 12.421 238.038177 4.02 262.008789 0.683 262.023071 0.443 262.074554 100.0 262.139343 0.652 262.158356 0.323 280.085358 18.292 391.072876 0.544 433.119385 3.9 END IONS BEGIN IONS TITLE=CCMSLIB00010134980 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134980 SCANS=5256 48.125622 1.01 119.085373 1.685 173.519257 1.612 173.530777 1.362 220.027863 3.422 262.050415 1.922 262.074646 100.0 280.085419 16.673 433.120148 50.903999 END IONS BEGIN IONS TITLE=CCMSLIB00010134981 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134981 SCANS=5257 119.085815 0.336 129.04509 0.375 156.055954 0.885 157.063721 7.035 165.02179 4.974 175.005478 0.289 184.051025 0.378 185.058884 0.572 192.032684 17.580999 193.016693 0.306 219.97757 0.633 219.987823 0.58 220.027817 100.0 220.068085 0.49 220.077896 0.699 238.038391 30.403999 262.074799 6.734 280.085693 1.118 END IONS BEGIN IONS TITLE=CCMSLIB00010134982 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134982 SCANS=5258 119.085236 0.356 220.027802 12.421 238.038193 4.02 262.008789 0.683 262.023071 0.443 262.074554 100.0 262.139343 0.652 262.158356 0.323 280.085327 18.292 391.072876 0.544 433.119385 3.9 END IONS BEGIN IONS TITLE=CCMSLIB00010134983 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134983 SCANS=5259 48.125622 1.01 119.085373 1.685 173.519257 1.612 220.027863 3.422 262.050415 1.922 262.074646 100.0 280.08548 16.673 433.120056 50.903999 END IONS BEGIN IONS TITLE=CCMSLIB00010134984 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1096708-71-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 INCHIAUX=VWMJHAFYPMOMGF-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134984 SCANS=5260 41.038677 0.289 42.033901 0.12 44.979462 0.324 45.044804 0.476 46.96838 1.402 46.99506 0.173 54.033897 1.421 56.979412 0.13 57.987209 5.332 58.995014 27.794001 58.997803 0.244 62.963295 0.108 65.013443 0.127 66.021255 24.541 66.023369 0.216 68.049492 0.361 70.994995 0.678 73.979202 3.116 75.994804 0.143 84.974236 0.659 85.010651 0.18 86.00592 0.55 100.983932 0.088 100.990112 47.279999 100.993492 0.639 100.996201 0.159 101.974159 0.458 103.005798 0.158 110.005859 0.412 112.014503 0.105 112.021553 100.0 112.025124 0.455 112.02906 1.677 112.035744 1.008 112.039673 0.939 112.044716 0.283 112.050026 0.188 119.000702 0.332 128.001038 3.583 130.016708 0.873 138.00087 0.732 139.008987 0.182 146.011642 4.454 149.702667 0.157 149.708496 0.119 149.71225 0.238 149.714371 0.355 149.716522 0.569 149.720917 0.189 149.723633 0.16 149.727936 0.141 155.011917 0.747 159.976151 0.1 171.044479 0.191 173.013855 0.171 173.022675 31.104 173.029404 0.11 173.030563 0.153 173.034042 0.083 173.517944 0.238 173.520615 0.351 173.52272 0.375 173.526566 0.237 173.997803 0.131 174.006668 21.847 174.015488 0.153 179.982452 0.256 180.990204 0.089 181.028046 0.236 181.998215 0.175 197.008804 0.274 197.993011 1.296 199.038361 2.171 209.00914 2.355 220.001251 0.437 221.009277 0.092 222.988541 6.243 225.003891 0.086 237.004028 0.413 251.97345 0.931 252.98082 0.195 263.020172 0.335 264.011169 0.316 279.968445 1.145 280.976196 4.216 284.037292 0.323 290.029663 0.187 290.998291 0.319 310.016327 0.221 333.908875 0.22 334.002533 31.326 334.097198 0.276 506.0177 4.144 END IONS BEGIN IONS TITLE=CCMSLIB00010134985 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1096708-71-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 INCHIAUX=VWMJHAFYPMOMGF-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134985 SCANS=5261 44.979565 0.172 54.033951 0.343 57.987194 1.381 58.994991 21.503 58.998096 0.244 66.021301 0.19 70.99498 0.678 85.010651 0.18 86.005951 0.514 100.990105 9.51 100.996773 0.159 110.005859 0.412 112.021538 100.0 112.029205 1.677 112.035744 1.008 112.039673 0.939 112.044716 0.283 112.050026 0.188 128.001038 2.561 130.016724 0.873 138.00087 0.732 139.008987 0.182 146.011658 4.04 155.011917 0.747 171.044479 0.191 173.02272 31.104 173.517944 0.238 173.520615 0.351 174.00676 8.291 181.028046 0.236 197.008636 0.274 197.993088 0.636 199.038361 2.171 209.009674 0.516 222.988541 6.243 237.004013 0.316 251.973495 0.931 252.980576 0.195 263.020172 0.335 264.011169 0.316 279.968597 1.145 280.976318 3.4 284.037292 0.323 290.029663 0.187 290.998291 0.319 310.016327 0.221 333.908875 0.22 334.002533 31.326 334.097198 0.276 506.0177 4.144 END IONS BEGIN IONS TITLE=CCMSLIB00010134986 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1096708-71-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 INCHIAUX=VWMJHAFYPMOMGF-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134986 SCANS=5262 44.979565 0.172 54.033951 0.343 57.987194 1.381 58.994987 21.503 58.998096 0.244 66.021301 0.19 70.99498 0.678 85.010651 0.18 86.005951 0.514 100.990097 9.51 100.996773 0.159 110.005859 0.412 112.021523 100.0 112.029053 1.677 112.035744 1.008 112.039703 0.939 112.044716 0.283 112.050026 0.188 128.001053 2.561 130.0168 0.873 138.000824 0.732 139.008987 0.182 146.011642 4.04 155.011902 0.747 171.044479 0.191 173.022736 3.126 173.520157 0.351 174.006744 8.291 181.028046 0.236 197.008636 0.274 197.993088 0.636 199.038498 0.75 209.009674 0.516 222.988495 6.243 237.004013 0.316 251.973495 0.931 252.980576 0.195 263.020172 0.335 264.011169 0.316 279.968536 1.145 280.976349 2.704 290.029663 0.187 290.998291 0.319 334.002258 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010134987 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1096708-71-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 INCHIAUX=VWMJHAFYPMOMGF-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134987 SCANS=5263 58.995087 1.144 100.990486 0.681 112.021584 100.0 112.039574 0.801 128.000931 0.436 130.016693 1.878 138.001007 0.536 146.012009 0.608 155.011978 0.633 173.022705 77.947998 173.517944 0.596 174.006775 9.947 199.038376 5.44 222.989426 0.855 279.968781 0.843 280.976257 8.521 284.037537 0.454 310.015747 0.539 333.90863 0.474 334.002319 78.502998 334.097198 0.693 506.017609 0.853 END IONS BEGIN IONS TITLE=CCMSLIB00010134988 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1096708-71-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1 INCHIAUX=VWMJHAFYPMOMGF-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134988 SCANS=5264 112.021545 14.977 112.030495 0.723 130.016586 1.179 173.022736 100.0 173.521088 1.221 174.006943 1.668 199.038177 2.626 280.97644 2.053 284.03714 1.145 310.016876 0.782 333.909058 0.779 334.002808 96.975998 506.0177 14.694 END IONS BEGIN IONS TITLE=CCMSLIB00010134989 PEPMASS=580.28 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=MCE-DRUG NAME=CEP-37440 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 INCHIAUX=BCSHRERPHLTPEE-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134989 SCANS=5265 46.568085 0.955 46.570774 1.125 50.017143 0.612 50.019966 0.897 115.054115 0.402 120.044426 1.041 127.086472 0.575 129.069778 2.809 130.077713 0.354 137.047089 0.435 143.04924 0.889 143.073059 0.327 149.707764 0.37 149.709564 0.442 149.712326 1.121 149.715546 2.368 149.718414 1.726 149.721725 0.554 149.725861 0.257 149.729446 0.283 149.733063 0.276 156.080704 1.551 157.064651 3.535 157.088196 1.641 158.072357 0.872 158.096054 1.321 159.080292 0.769 169.039948 0.254 169.052216 0.288 169.133484 1.595 170.047653 0.659 170.060226 0.292 173.519501 0.905 173.521683 0.894 173.524704 1.372 173.52771 1.318 174.091431 1.145 183.068192 0.299 184.075653 1.44 185.058487 0.754 188.106827 1.408 197.05838 1.067 198.066422 0.539 201.102356 0.334 211.061691 0.349 211.074173 1.701 212.068924 0.703 213.077301 0.25 214.061218 0.354 232.027634 0.63 315.088013 0.593 325.108582 0.912 334.061676 0.399 337.109253 1.373 338.116638 0.488 340.09436 0.562 341.140015 0.289 349.108856 0.379 351.124207 1.691 352.132263 0.803 353.103973 0.492 353.126678 0.29 353.139893 100.0 359.066803 0.693 367.119415 1.097 368.127167 5.982 369.134918 6.475 373.085358 0.784 383.150696 1.464 387.101013 2.487 403.09613 0.745 404.104675 1.141 419.127197 52.863998 450.169342 38.792999 580.279602 7.672 END IONS BEGIN IONS TITLE=CCMSLIB00010134990 PEPMASS=580.28 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=MCE-DRUG NAME=CEP-37440 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 INCHIAUX=BCSHRERPHLTPEE-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134990 SCANS=5266 46.568085 0.955 46.570774 1.125 50.017143 0.612 50.019966 0.897 127.086472 0.575 129.069519 1.369 143.049301 0.564 156.080521 1.326 157.064575 3.535 157.088196 1.641 158.072174 0.872 158.095978 1.321 159.080261 0.769 169.133484 1.595 173.519058 0.905 173.524948 1.372 173.527878 1.318 174.091431 1.145 184.0755 1.44 188.10675 1.408 197.058334 1.067 198.06636 0.539 211.074081 1.701 212.068924 0.703 232.027634 0.63 325.108429 0.912 337.110077 0.914 340.09436 0.562 351.124115 1.691 352.132263 0.803 353.139923 100.0 359.066803 0.693 367.119598 1.097 368.127197 5.982 369.134857 6.475 373.085358 0.784 383.150757 1.464 387.101135 2.487 403.09613 0.745 404.10495 1.141 419.127167 52.863998 450.169342 38.792999 580.279602 7.672 END IONS BEGIN IONS TITLE=CCMSLIB00010134991 PEPMASS=580.28 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=MCE-DRUG NAME=CEP-37440 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 INCHIAUX=BCSHRERPHLTPEE-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134991 SCANS=5267 127.086472 0.575 129.069519 1.369 143.049301 0.564 156.080521 1.326 157.064575 3.535 157.088196 1.641 158.072174 0.872 158.095978 1.321 159.080261 0.769 169.133484 1.595 173.524948 1.372 174.091431 1.145 184.0755 1.44 188.10675 1.408 197.058334 1.067 198.06636 0.539 211.074081 1.701 212.068924 0.703 232.027634 0.63 325.108429 0.912 337.110077 0.914 340.09436 0.562 351.124115 1.691 352.132263 0.803 353.139923 100.0 359.066803 0.693 367.119598 1.097 368.127197 5.982 369.134857 6.475 373.085358 0.784 383.150757 1.464 387.101135 2.487 403.09613 0.745 404.10495 1.141 419.127686 5.227 END IONS BEGIN IONS TITLE=CCMSLIB00010134992 PEPMASS=580.28 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=MCE-DRUG NAME=CEP-37440 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 INCHIAUX=BCSHRERPHLTPEE-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134992 SCANS=5268 46.568085 1.807 46.570774 2.129 50.017147 1.157 50.02 1.697 173.527878 2.494 353.139435 5.77 419.127106 100.0 450.169342 73.382004 580.278625 1.568 END IONS BEGIN IONS TITLE=CCMSLIB00010134993 PEPMASS=580.28 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=MCE-DRUG NAME=CEP-37440 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 INCHIAUX=BCSHRERPHLTPEE-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134993 SCANS=5269 50.017139 1.846 50.019928 2.63 173.519058 3.172 419.12735 18.733999 450.169342 100.0 580.279724 26.892 END IONS BEGIN IONS TITLE=CCMSLIB00010134994 PEPMASS=293.151 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=MCE-DRUG NAME=MSX-122 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134994 SCANS=5270 42.03389 2.332 43.017899 0.122 43.029137 0.359 44.049595 0.127 49.52631 0.241 51.022961 0.348 52.018204 1.397 53.013443 0.901 53.026024 0.191 53.038612 0.486 54.03384 1.919 55.029064 0.14 55.041664 0.19 56.013123 0.118 56.049511 0.069 63.022919 0.342 65.038544 3.551 67.029091 0.07 68.0243 0.134 69.044678 0.641 70.028709 0.575 75.022858 0.128 76.03067 0.089 77.038559 1.176 78.046387 0.428 79.029045 1.019 79.054153 0.239 80.036858 2.304 80.049332 0.185 81.044662 3.32 82.052544 0.124 89.038437 0.148 90.046387 0.101 91.047783 0.131 91.054184 13.084 91.057068 0.193 92.062019 4.464 93.044754 0.071 93.069817 2.781 95.049103 5.934 95.060402 0.131 96.055573 5.045 97.036011 0.151 97.039581 35.320999 97.042923 0.355 97.046242 0.508 97.050713 0.34 97.05397 0.271 102.046394 0.43 103.041763 0.075 103.054176 10.653 103.061188 0.184 104.049408 0.282 104.061989 1.16 105.044685 0.86 105.069923 0.105 106.039932 12.571 106.047256 0.18 108.055542 26.177999 108.059868 0.215 108.062714 0.443 108.072754 0.186 112.026794 0.066 115.054199 0.236 116.049438 0.186 117.057274 0.262 117.069817 0.162 118.052521 0.092 118.065102 1.839 119.060501 0.076 119.068031 0.073 119.072914 12.945 119.07531 0.096 119.081146 0.195 120.055626 1.17 124.050545 0.988 126.046341 0.218 127.054108 0.069 128.049484 1.208 128.062027 0.252 129.044678 0.163 129.057281 0.229 129.069656 0.265 130.052582 0.187 130.065186 0.465 131.060303 0.335 132.055618 0.193 133.063431 0.512 142.05278 0.079 142.065048 0.089 143.060333 0.087 143.072876 0.146 144.08078 0.474 145.064819 0.204 145.076096 0.775 146.060104 1.301 149.71312 0.141 149.716537 0.239 149.719742 0.085 154.065125 0.463 154.977859 0.446 155.060318 0.701 156.068176 0.45 156.080887 0.355 157.063354 0.302 157.076279 0.243 157.088654 0.099 158.071182 0.234 168.068359 0.094 169.063522 0.102 169.076294 0.91 170.071426 0.377 170.084274 0.29 171.091904 2.697 172.988693 0.197 173.522293 0.155 173.525879 0.14 173.912552 0.128 181.076294 2.267 182.071365 1.35 182.084488 0.24 183.079361 6.328 186.102737 17.058001 191.923294 0.208 193.063766 0.094 194.071365 0.259 195.079269 0.091 196.087143 1.686 197.09494 2.377 198.059647 0.554 198.068237 0.398 198.088852 0.278 198.091919 0.703 198.094131 0.693 198.102707 100.0 198.111511 0.283 198.113525 0.689 198.116577 0.164 198.119797 0.148 198.136688 0.497 198.145966 0.72 198.158096 0.303 214.982101 0.398 293.120728 0.173 293.151886 13.209 END IONS BEGIN IONS TITLE=CCMSLIB00010134995 PEPMASS=293.151 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=MCE-DRUG NAME=MSX-122 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134995 SCANS=5271 42.033928 0.158 49.524162 0.174 49.526905 0.208 54.033768 0.651 69.044548 0.243 70.028656 0.299 77.038506 0.354 79.029022 0.694 79.054085 0.254 80.036736 0.576 80.049217 0.197 81.044571 2.872 91.047783 0.139 91.054115 7.967 92.061966 0.614 93.069733 2.958 95.048965 0.976 96.055496 5.366 97.03949 29.632 97.046242 0.541 97.050713 0.362 97.05397 0.288 103.054123 11.332 103.061188 0.196 104.049271 0.158 104.061928 0.593 105.04451 0.201 106.039864 13.373 106.047256 0.192 108.055489 27.163 108.062714 0.472 108.072754 0.198 118.065079 1.091 119.072884 11.935 119.081146 0.207 120.055634 1.244 124.050537 1.051 128.049576 0.435 129.069397 0.213 130.065216 0.495 131.060226 0.298 132.055527 0.206 133.063416 0.545 144.080811 0.501 145.076096 0.824 146.06012 1.384 154.065155 0.492 154.977859 0.474 155.060272 0.745 156.068161 0.427 156.081009 0.239 157.063248 0.321 157.076477 0.229 158.070969 0.197 169.076416 0.968 170.071365 0.362 170.084549 0.301 171.091949 2.868 172.988693 0.21 173.522293 0.165 173.912552 0.137 181.076385 2.412 182.071075 0.281 182.084976 0.249 183.079422 6.731 186.102753 18.145 191.923294 0.221 196.087311 1.794 197.095032 2.302 198.059647 0.589 198.068237 0.423 198.102707 100.0 198.136688 0.529 198.145966 0.766 198.158096 0.322 214.982101 0.423 293.120728 0.184 293.151886 14.051 END IONS BEGIN IONS TITLE=CCMSLIB00010134996 PEPMASS=293.151 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=MCE-DRUG NAME=MSX-122 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134996 SCANS=5272 42.033928 0.533 54.033768 2.197 69.044548 0.82 70.028656 1.008 77.038506 1.196 79.029022 2.344 79.054085 0.857 80.036736 1.945 80.049217 0.664 81.044571 9.691 91.054062 26.885 92.061966 2.071 93.069733 9.984 95.048965 3.294 96.055481 18.110001 97.039482 100.0 97.046242 1.825 97.050713 1.22 97.05397 0.972 103.054115 38.241001 103.061188 0.661 104.049271 0.532 104.061928 2.001 105.04451 0.677 106.039848 45.130001 106.047256 0.647 108.055489 49.685001 108.062912 0.81 118.065079 3.682 119.072876 40.276001 119.081146 0.7 120.055618 4.199 124.050545 3.546 128.049576 1.467 129.069397 0.719 130.065216 1.669 131.060226 1.004 132.055527 0.694 133.063416 1.839 144.080811 1.69 145.076096 2.782 146.06012 4.672 154.065155 1.661 154.977875 1.386 155.060272 2.516 156.068161 1.44 156.081009 0.805 157.063248 1.085 157.076477 0.773 158.070969 0.665 169.076431 3.266 170.071365 1.222 170.084549 1.017 171.091949 9.68 172.988617 0.707 173.522293 0.558 181.076401 8.139 182.071075 0.949 182.084976 0.839 183.079437 22.715 196.087265 6.054 197.095032 7.768 198.102905 53.275002 END IONS BEGIN IONS TITLE=CCMSLIB00010134997 PEPMASS=293.151 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=MCE-DRUG NAME=MSX-122 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134997 SCANS=5273 49.524162 0.174 49.526905 0.208 81.044594 0.217 91.047783 0.139 91.054192 4.28 93.069725 0.258 96.055595 1.122 97.03965 0.816 103.054214 0.734 106.039955 2.618 108.05555 27.163 108.062683 0.472 119.073059 0.501 120.055748 0.166 124.050484 0.224 154.977844 0.474 169.076324 0.124 171.091934 0.355 172.988831 0.131 173.912552 0.137 181.076279 0.337 183.079346 0.711 186.102768 9.954 191.923294 0.221 196.087692 0.22 197.095016 0.181 198.05957 0.589 198.068253 0.419 198.102676 100.0 198.13652 0.529 198.145981 0.766 198.15799 0.322 214.982376 0.237 293.151703 1.397 END IONS BEGIN IONS TITLE=CCMSLIB00010134998 PEPMASS=293.151 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=MCE-DRUG NAME=MSX-122 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134998 SCANS=5274 91.054192 1.886 96.055397 0.243 106.039833 0.466 108.05542 29.323 108.062599 0.383 108.072754 0.268 186.102737 24.551001 198.059723 0.733 198.068222 0.573 198.102692 100.0 198.136963 0.425 198.14595 0.698 198.158234 0.302 214.981949 0.573 293.120728 0.249 293.151917 19.011 END IONS BEGIN IONS TITLE=CCMSLIB00010134999 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010134999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010134999 SCANS=5275 41.03867 0.13 42.033905 0.463 42.773083 0.193 50.015182 0.323 51.022991 1.24 53.038624 0.345 54.033855 0.168 55.017918 0.248 62.015099 0.502 63.022961 4.121 64.018166 0.184 64.030792 0.117 65.026169 0.107 65.038597 1.55 68.997177 0.161 74.015106 0.943 74.930786 1.919 75.022942 2.094 76.018173 1.042 76.030777 0.688 77.038582 3.396 78.033844 1.068 78.04644 3.241 79.041695 2.921 80.049522 0.191 81.033501 0.106 86.015167 0.234 87.022957 1.414 88.018188 0.151 88.030754 2.622 89.038597 16.284 90.033852 1.789 90.046448 1.159 91.041687 0.248 91.054253 4.432 92.049507 0.268 95.049164 3.24 96.044411 1.197 98.015137 1.669 99.022964 0.763 100.018173 0.154 100.030762 0.402 101.03862 1.476 102.033875 0.514 102.046455 13.256 103.029083 0.959 103.041687 1.834 103.054276 0.722 104.049507 0.256 105.044762 1.178 105.057297 0.212 108.044426 0.392 110.015144 0.448 110.060089 0.191 111.022964 1.233 112.018219 0.182 113.038651 0.836 114.03389 3.229 114.046486 1.072 115.041733 8.138 115.054298 9.187 116.049553 11.682 116.062111 0.711 117.044792 0.529 117.057358 4.038 117.069962 0.947 118.052559 0.473 118.065079 0.688 119.049202 2.405 119.060165 0.385 120.044441 0.506 121.039696 0.318 121.064751 0.422 122.015182 0.609 123.022957 0.652 124.030785 0.454 125.038635 0.434 126.033859 0.125 126.046463 1.527 127.04174 0.26 127.054276 1.478 128.04953 11.974 128.062164 0.123 129.0448 3.788 129.057358 26.511999 129.059555 0.123 129.063019 0.179 129.069977 0.27 130.040085 0.449 130.052658 0.764 130.065155 2.218 131.049316 0.149 131.06044 0.361 131.073074 0.205 132.057083 0.253 132.068298 0.207 133.052322 0.441 134.015182 0.302 134.06012 4.143 135.02301 0.495 135.055328 0.554 137.038666 0.667 137.059891 0.218 138.033966 0.375 139.041779 0.188 139.054276 1.584 140.049576 2.301 140.062134 0.389 141.044922 0.316 141.057419 3.415 141.069885 0.686 142.046188 0.147 142.052673 25.455999 142.059265 0.146 142.065231 6.965 143.053833 0.28 143.060516 51.810001 143.067139 0.285 143.073029 8.216 144.055801 0.271 144.068359 0.854 144.080902 28.705 144.083481 0.259 145.06488 1.657 145.076035 0.95 146.015167 0.125 146.060165 1.768 146.072876 0.169 147.023071 0.143 147.055374 0.533 148.030884 0.234 148.051956 0.174 149.038696 0.851 149.702362 0.166 149.709702 0.293 149.71138 0.122 149.713531 0.343 149.716293 0.734 149.718674 0.401 149.722946 0.312 149.729935 0.159 150.046494 6.95 150.050079 0.135 151.041748 0.176 151.054306 0.628 151.075272 0.302 152.049576 1.195 152.062134 0.825 152.94487 0.643 153.044861 0.494 153.057373 0.921 154.052582 0.154 154.06517 9.645 155.052902 0.316 155.06041 40.351002 155.067825 0.228 155.072891 2.065 156.060776 0.207 156.068207 80.519997 156.07579 0.52 156.077942 0.279 157.007339 0.14 157.076157 0.602 158.015213 0.216 158.072723 0.2 160.075958 0.193 161.038742 1.655 161.04718 0.135 161.059937 0.171 161.071045 0.933 162.0466 0.917 163.054352 2.812 164.049637 1.584 164.062225 0.336 165.045029 0.134 165.05748 0.322 165.070084 0.13 166.052795 0.35 166.065308 2.244 167.060638 0.367 167.07312 5.381 168.068375 3.401 168.080933 3.197 169.064972 1.051 169.076187 11.413 170.060196 0.284 170.08403 5.245 170.955505 0.527 171.080795 0.187 171.083176 0.664 171.091812 100.0 171.10051 0.592 171.102951 0.231 172.075851 0.198 172.09967 0.13 173.083725 0.191 173.107941 0.411 173.521896 0.318 173.523956 0.353 173.526459 0.157 173.528793 0.288 174.046616 0.505 174.067734 0.594 175.041855 0.297 175.054382 0.174 176.049683 0.183 176.062256 1.636 177.057495 1.017 177.070023 0.117 178.052795 0.144 178.065323 2.343 178.077637 0.127 179.060577 1.402 179.073105 1.359 180.068375 1.678 180.080948 1.04 181.052399 0.155 181.076187 1.868 182.060333 0.258 182.084137 0.819 182.09668 0.122 183.091995 0.267 185.071213 0.129 189.091125 0.721 191.07312 0.37 192.068314 1.372 192.080917 0.473 193.076202 5.572 193.088837 0.414 194.060242 1.326 194.08403 4.182 194.096619 0.565 195.068069 0.914 195.091843 5.475 196.075836 1.369 196.099762 0.286 197.107635 0.207 203.060577 0.421 204.068375 0.445 204.080978 0.466 205.076294 1.521 205.088867 0.384 206.060303 0.865 206.084122 1.65 206.096786 0.384 207.055573 0.255 207.068176 1.689 207.091965 1.783 208.063431 1.433 208.075928 0.826 208.099808 1.053 209.071198 0.571 209.107681 1.727 210.091522 0.35 210.11557 0.126 211.123322 0.419 214.086502 0.162 216.10257 1.35 218.084183 0.214 219.068085 0.135 219.091949 0.248 220.07608 0.552 220.099701 0.222 221.071259 1.785 221.083908 0.34 221.107666 3.196 222.055283 2.188 222.079071 6.74 222.09166 2.131 222.115494 1.441 223.063034 0.744 223.086899 17.639999 223.099442 0.592 223.123398 0.684 224.070892 2.879 224.107346 0.136 229.07637 0.203 230.958755 0.289 231.091934 0.362 232.076019 0.198 232.099838 0.532 233.07132 0.354 233.083862 0.694 233.107651 1.472 234.05545 0.2 234.079041 1.495 234.091721 0.378 234.115433 0.179 235.063049 1.118 235.086945 1.523 235.099579 0.313 235.12355 0.595 236.058365 0.719 236.070953 0.573 236.094833 0.204 237.078644 0.351 237.102707 0.834 238.08667 0.86 239.094452 0.409 247.086914 0.211 248.107376 0.156 249.066055 0.557 249.078613 0.269 249.102554 3.812 250.07399 9.11 250.086487 4.192 250.110397 4.137 251.081833 12.553 251.094208 2.091 251.118225 7.13 252.089493 0.159 252.102097 0.478 253.097305 0.294 253.109863 0.626 254.118011 0.49 259.086975 0.541 260.094696 0.221 261.078857 0.261 261.102478 1.901 262.11026 0.904 263.081635 0.519 263.118744 1.157 264.102081 0.447 265.097565 9.656 265.110046 1.917 265.133789 0.726 266.105347 18.834999 266.11792 3.232 266.141571 0.315 267.112854 0.338 275.118317 0.222 276.102417 0.542 277.097534 0.975 277.134491 1.47 278.105408 2.441 279.113525 1.738 280.133606 0.595 281.128937 6.966 282.148682 0.131 291.113464 0.116 292.133392 0.136 293.109467 0.148 293.128876 23.742001 294.136658 18.556999 309.160248 44.402 309.243744 0.366 END IONS BEGIN IONS TITLE=CCMSLIB00010135000 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135000 SCANS=5276 74.930634 2.548 105.044479 0.736 118.065002 0.796 119.060043 0.868 121.064751 0.951 130.065002 1.232 143.060364 2.949 144.080887 2.212 145.076004 2.14 151.075272 0.681 154.065109 1.518 156.068192 3.028 157.076141 1.146 169.076233 3.344 170.084076 2.533 170.955475 1.186 171.091904 52.252998 173.107941 0.925 173.521851 0.717 173.524429 0.795 173.528793 0.648 209.107971 0.786 211.123322 0.943 216.10257 3.039 223.087357 1.882 223.123825 1.098 224.071198 0.598 230.958755 0.651 234.091919 0.695 235.08728 0.995 235.123795 0.905 237.103485 0.831 238.08699 1.353 239.094864 0.825 249.10318 2.591 250.086258 0.745 250.11171 1.557 251.083389 3.138 251.119064 3.885 253.109802 0.947 254.118073 1.103 262.110138 0.721 263.118866 2.605 265.098907 3.38 266.106445 4.963 277.134888 3.31 279.114563 1.956 281.129547 5.181 293.129944 6.289 294.13739 4.981 309.160248 100.0 309.243744 0.824 END IONS BEGIN IONS TITLE=CCMSLIB00010135001 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135001 SCANS=5277 74.930618 11.921 105.044479 3.442 118.065002 3.726 119.060043 4.058 121.064751 4.448 130.065002 5.764 143.060364 13.794 144.080856 10.35 145.075989 10.009 154.064926 7.104 156.068161 14.163 157.076141 5.361 169.076141 15.643 170.084152 11.851 171.091934 100.0 173.524429 3.721 209.107971 3.679 211.123322 4.413 216.1026 14.218 223.087357 8.804 223.123825 5.136 224.071198 2.798 234.091919 3.252 235.08728 4.657 235.123795 4.236 237.103485 3.886 238.08699 6.332 239.094833 3.713 249.103256 12.119 250.086258 3.485 250.112564 3.177 251.08284 14.678 251.118973 18.174999 253.110382 3.183 262.110138 3.374 263.118805 11.891 265.09845 15.812 266.106171 11.129 277.134674 12.97 279.114349 7.085 281.129883 4.104 293.130005 27.242001 294.137726 3.077 END IONS BEGIN IONS TITLE=CCMSLIB00010135002 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135002 SCANS=5278 170.955017 0.934 171.091766 14.776 230.958755 0.651 281.128632 1.6 294.136322 0.829 309.160187 100.0 309.243744 0.824 END IONS BEGIN IONS TITLE=CCMSLIB00010135003 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135003 SCANS=5279 74.930672 2.018 143.060379 2.43 144.080933 1.608 145.076004 1.726 151.075272 1.303 154.065414 1.779 156.068298 2.4 169.076569 1.56 170.084 4.428 170.955826 2.269 171.091919 100.0 173.107941 1.77 173.521851 1.372 173.528793 1.241 216.102539 5.117 239.094879 1.579 249.103088 4.633 250.111343 2.979 251.084778 2.321 251.119263 3.145 253.10939 1.813 254.118073 2.111 263.118927 4.985 265.099579 4.429 266.106598 9.498 277.135071 6.334 279.114746 3.744 281.129761 9.915 293.129883 12.035 294.137512 9.532 309.161194 12.252 END IONS BEGIN IONS TITLE=CCMSLIB00010135004 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135004 SCANS=5280 105.044479 3.442 118.065002 3.726 119.060043 4.058 121.064751 4.448 130.065002 5.764 143.060333 13.794 144.080963 10.35 145.075989 10.009 154.064941 7.104 156.068207 14.163 157.076141 5.361 169.076218 15.643 170.084229 11.851 171.091965 100.0 209.107971 3.679 211.123322 4.413 216.102722 14.218 223.087082 8.804 223.123825 5.136 224.071198 2.798 234.091919 3.252 235.087952 4.657 235.123795 4.236 237.103485 3.886 238.08699 6.332 239.094406 3.713 249.103302 12.119 250.086258 3.485 250.112564 3.177 251.082977 14.678 251.118958 18.174999 253.110382 3.183 262.110138 3.374 263.118896 11.891 265.098541 15.812 266.106293 11.129 277.134674 12.97 279.114563 7.085 281.129883 4.104 293.129974 27.242001 294.137726 3.077 END IONS BEGIN IONS TITLE=CCMSLIB00010135005 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135005 SCANS=5281 171.091888 14.776 281.128632 1.6 294.136322 0.829 309.160156 100.0 309.243744 0.824 END IONS BEGIN IONS TITLE=CCMSLIB00010135006 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=MCE-DRUG NAME=Gts-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ INCHIAUX=RPYWXZCFYPVCNQ-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135006 SCANS=5282 143.060562 2.43 144.080933 1.608 145.076004 1.726 151.075272 1.303 154.065414 1.779 156.068115 2.4 169.076324 1.56 170.083969 4.428 171.091919 100.0 173.107635 1.77 173.521851 1.372 216.102356 5.117 239.094879 1.579 249.103149 4.633 250.111435 2.979 251.085342 2.321 251.119156 3.145 253.10939 1.813 254.118073 2.111 263.118927 4.985 265.099579 4.429 266.106567 9.498 277.134857 6.334 279.114349 3.744 281.12973 9.915 293.130005 12.035 294.137573 9.532 309.161194 12.252 END IONS BEGIN IONS TITLE=CCMSLIB00010135007 PEPMASS=330.218 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=MCE-DRUG NAME=BAVISANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1 INCHI=InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2 INCHIAUX=BGBVSGSIXIIREO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135007 SCANS=5283 41.038639 0.503 42.03389 1.324 43.017872 0.274 44.049492 1.759 50.015133 0.924 51.022957 35.555 53.038616 4.414 54.033855 1.823 55.017841 0.353 55.041668 1.154 55.054264 0.349 56.049484 4.588 57.057335 0.334 58.065083 0.735 62.018551 0.601 63.022903 0.759 65.038567 4.236 66.046356 0.863 67.041634 1.128 68.049408 6.597 69.04467 1.629 69.057236 2.236 69.069855 0.298 70.028618 0.598 70.065048 3.082 71.060349 0.411 71.072952 0.289 72.044334 0.735 72.080757 0.425 76.030731 0.477 77.038551 18.572001 78.046394 0.521 79.054222 1.117 80.049446 0.997 81.044701 3.025 81.057274 0.899 82.05249 2.796 82.065033 5.001 83.060326 2.585 83.072868 0.709 84.044273 2.452 84.068138 3.466 84.080612 2.037 85.052116 4.217 85.075996 1.392 86.059967 0.84 89.038551 1.283 90.046349 10.328 91.047882 0.608 91.054192 26.000999 93.069885 1.822 94.065002 1.32 95.049126 54.014999 95.052635 0.452 95.060318 3.432 95.072968 0.533 96.068169 0.327 96.080711 4.597 97.075974 13.101 97.088478 1.569 98.059975 4.091 98.083809 2.148 99.06781 0.726 100.075668 4.746 102.046349 0.937 103.054176 3.083 104.049492 0.3 104.062073 0.837 105.029182 0.471 105.033463 100.0 105.036964 1.8 105.044754 8.887 105.069817 6.294 106.065132 0.738 109.064819 0.342 109.075989 6.224 110.083832 1.545 111.091667 4.773 115.054237 5.958 116.049507 0.271 116.062073 4.078 117.057304 1.646 117.067581 0.318 117.069878 8.744 118.041229 7.762 118.06501 2.118 119.049088 5.281 119.060295 0.299 120.080681 1.208 122.036133 0.413 123.091599 1.501 124.099472 21.777 124.101974 0.572 125.1073 8.891 126.046432 1.016 127.054214 0.456 128.062042 6.938 129.057404 0.399 129.06987 2.902 130.065125 1.711 130.077698 0.554 131.049133 4.061 131.073181 0.745 131.085526 14.839 132.08075 1.571 139.054245 0.362 139.086624 0.683 141.069946 1.244 142.065201 0.405 142.077866 0.52 143.073044 1.392 143.085648 2.241 144.080841 1.977 145.064865 1.343 145.088776 0.342 145.101151 0.56 146.06015 1.696 146.096481 0.815 147.067764 0.293 147.080215 0.292 148.075577 0.955 148.111938 0.457 149.059677 0.934 149.712936 0.952 149.716141 1.257 149.719345 0.673 153.06987 0.566 154.065201 0.999 155.060532 0.595 155.072983 0.834 155.085602 0.512 156.080811 0.424 157.064835 2.653 157.076157 0.343 157.088791 0.702 158.059967 1.037 158.083801 0.405 158.096527 2.618 159.104355 4.457 160.075699 3.108 160.111877 1.131 161.083527 0.985 168.080933 1.057 169.088776 1.469 170.084045 0.374 170.096558 3.332 171.091675 0.564 171.104401 1.686 172.099472 0.287 172.112366 1.43 173.521301 0.678 173.523834 0.832 173.526123 0.619 173.528137 0.902 173.912964 1.132 174.091507 1.269 176.070694 1.453 176.107132 5.174 184.099518 0.292 185.107437 0.926 185.120087 0.6 186.091537 0.925 186.12796 0.527 187.123169 0.4 191.923126 1.312 198.127762 0.631 199.12294 0.572 200.13089 0.304 204.091003 0.347 204.09317 0.685 204.10202 76.667 204.12468 0.619 213.102432 0.384 213.139023 0.285 214.110397 0.377 214.146957 0.44 215.142395 0.362 215.154526 55.52 215.166763 0.33 228.126007 0.395 242.1418 0.367 243.135178 0.405 243.137909 0.367 243.149475 55.700001 245.165237 1.09 247.144196 0.69 251.92691 1.339 287.176758 0.56 330.217712 63.557999 END IONS BEGIN IONS TITLE=CCMSLIB00010135008 PEPMASS=330.218 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=MCE-DRUG NAME=BAVISANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1 INCHI=InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2 INCHIAUX=BGBVSGSIXIIREO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135008 SCANS=5284 42.033813 1.551 44.049419 2.608 55.041618 0.996 56.049385 4.781 58.06501 1.091 62.018551 0.892 68.049278 9.783 69.044563 1.447 69.057114 3.316 70.028503 0.886 70.064949 4.57 82.052399 2.414 82.064903 7.416 83.060242 3.473 83.072815 0.875 84.044128 1.969 84.068016 1.902 84.080544 3.021 85.052002 3.042 85.07608 0.833 86.059959 1.245 90.046181 2.842 91.047882 0.902 91.054062 21.767 93.069923 1.0 94.064751 1.531 95.048912 2.783 95.060234 5.089 96.080605 6.818 97.07592 9.27 97.088272 2.327 98.059906 1.926 98.08374 1.092 103.053986 1.58 105.033363 49.360001 105.045906 0.929 105.069687 8.586 109.075928 6.746 110.083809 2.084 111.091705 3.033 115.054039 1.287 117.057304 1.266 117.069824 3.825 118.041191 11.384 118.064903 2.761 119.049065 7.832 120.080528 1.249 123.091522 2.226 124.099472 29.194 125.10733 9.862 128.061737 1.342 129.069824 2.245 130.065048 2.08 131.049149 4.086 131.073578 1.105 131.085526 10.834 132.08075 2.33 143.073029 0.87 143.085861 1.197 144.080887 1.772 146.060364 1.244 146.096588 0.918 148.075516 1.283 157.064941 2.236 158.059906 1.538 158.09668 3.882 159.104248 1.643 160.075684 1.633 160.111725 1.677 170.096603 1.793 172.112625 1.297 173.521301 1.006 173.52388 1.234 173.528137 1.338 173.912964 1.679 176.107346 2.323 186.09166 1.372 191.923126 1.946 204.102097 100.0 204.12468 0.918 215.154617 65.509003 243.149506 57.993999 245.165237 1.617 247.144196 1.023 251.92691 1.986 287.176758 0.831 330.217712 94.254997 END IONS BEGIN IONS TITLE=CCMSLIB00010135009 PEPMASS=330.218 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=MCE-DRUG NAME=BAVISANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1 INCHI=InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2 INCHIAUX=BGBVSGSIXIIREO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135009 SCANS=5285 42.033813 3.142 44.049419 5.284 55.041618 2.017 56.049385 9.686 58.06501 2.21 62.018551 1.807 68.049278 19.82 69.044563 2.931 69.057114 6.719 70.028503 1.795 70.064949 9.259 82.052399 4.89 82.064903 15.024 83.060173 7.036 83.072815 1.773 84.044128 3.989 84.068016 3.854 84.080544 6.12 85.052002 6.163 86.059898 2.439 90.046181 5.758 91.047882 1.827 91.054024 44.098999 93.069923 2.026 94.064751 3.101 95.048912 5.639 95.060234 10.31 96.080605 13.813 97.075844 18.781 97.088272 4.713 98.059799 3.902 98.08374 2.212 103.053986 3.201 105.033348 100.0 105.045906 1.883 105.069687 17.393999 109.075928 13.667 110.083809 4.223 111.091522 6.145 115.054039 2.608 117.057304 2.564 117.069824 7.748 118.041183 23.063 118.064903 5.595 119.048981 15.867 120.080528 2.531 123.091431 4.51 124.099403 59.146 125.107262 13.852 128.061737 2.719 129.069824 4.549 130.065048 4.213 131.048981 7.603 131.073578 2.238 131.08551 21.950001 132.08075 4.721 143.073029 1.762 143.085861 2.426 144.080887 3.59 146.060364 2.52 146.096588 1.859 148.075516 2.6 157.064926 4.53 158.059906 3.116 158.09668 7.865 159.104248 3.328 160.07579 3.308 160.111725 3.397 170.096603 3.632 172.112625 2.628 173.528137 2.71 176.107422 4.707 186.091675 2.063 191.923553 2.46 204.102203 18.937 215.155182 3.068 243.149963 2.066 END IONS BEGIN IONS TITLE=CCMSLIB00010135010 PEPMASS=330.218 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=MCE-DRUG NAME=BAVISANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1 INCHI=InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2 INCHIAUX=BGBVSGSIXIIREO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135010 SCANS=5286 83.060425 1.242 85.07608 0.833 86.060013 1.245 91.054535 1.86 97.076073 4.639 98.060143 0.893 105.033615 3.1 111.092033 1.658 118.041321 0.804 119.049141 6.723 123.091652 1.528 124.099564 20.139999 125.107384 9.862 131.049286 4.086 131.085602 3.535 157.064972 2.135 160.075485 0.797 173.52388 1.234 173.912964 1.679 176.107147 0.862 186.091644 1.372 191.923218 1.946 204.102097 100.0 215.154617 65.509003 243.149521 57.993999 245.165268 0.981 247.143692 0.884 287.176758 0.831 330.217773 18.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010135011 PEPMASS=330.218 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=MCE-DRUG NAME=BAVISANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1 INCHI=InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2 INCHIAUX=BGBVSGSIXIIREO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135011 SCANS=5287 119.049164 2.103 124.099556 2.831 125.1073 2.648 131.04924 1.351 173.521301 1.067 191.922592 1.398 204.102097 60.323002 204.12468 0.974 215.154602 42.646 243.14949 43.287998 245.165207 1.715 247.144623 1.086 251.92691 2.107 330.217712 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135012 PEPMASS=364.14 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=MCE-DRUG NAME=Serabelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1 INCHI=InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22) INCHIAUX=BLGWHBSBBJNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135012 SCANS=5288 40.458897 2.047 40.461094 1.497 42.033852 7.428 45.033508 1.658 51.022999 0.191 56.049507 0.533 58.065071 0.746 60.044327 0.613 62.015045 0.313 63.022938 3.835 64.018181 0.194 65.038582 0.718 70.028618 55.066002 70.032639 0.714 72.04435 0.41 74.015099 0.202 75.022919 0.372 82.065018 1.256 86.015053 0.324 86.059898 2.375 87.022926 1.593 88.018173 0.755 88.030746 0.199 88.075554 0.977 89.038567 0.762 90.033806 0.595 95.049149 0.443 99.022896 0.286 100.018158 0.156 103.054237 0.226 110.059929 1.345 113.038574 9.05 114.033829 2.093 114.046425 0.172 114.054832 11.311 115.054214 0.466 118.052612 0.42 119.049217 0.211 125.038589 0.951 126.033791 0.141 126.046425 0.257 127.041626 0.189 127.054276 0.161 128.049484 1.216 129.044769 0.946 132.044434 0.226 134.047501 0.389 138.033752 0.198 138.054733 0.53 140.043076 0.165 140.0495 22.826 140.051971 0.354 141.057281 0.51 143.049164 0.345 143.060379 0.29 145.064835 0.686 146.060059 0.237 147.055328 0.438 149.710693 0.167 149.713348 0.559 149.716125 0.766 149.718582 0.51 151.041656 0.504 152.04953 3.19 153.044754 0.267 153.057327 0.527 154.039917 0.166 154.05275 0.171 154.06514 1.827 155.049271 0.193 155.060394 2.883 156.044373 0.561 156.055679 0.324 156.068237 0.596 157.052322 0.178 158.047638 0.41 158.060043 0.403 164.04953 0.293 165.044907 0.306 166.052689 0.4 167.060501 2.188 168.044464 12.332 168.068298 0.834 169.052399 0.2 169.076141 0.847 170.060196 3.927 171.055435 0.963 173.521469 0.452 173.524155 0.517 173.526245 0.336 173.52739 0.381 177.044952 0.24 178.05275 0.804 179.060532 8.186 180.044586 1.584 180.055817 1.157 180.068329 3.627 181.076172 6.112 182.060028 0.165 182.071426 0.867 182.084061 5.529 183.055496 0.577 184.050735 1.301 184.0634 0.173 185.071014 0.731 191.060547 0.158 192.068344 0.285 193.063553 0.364 194.071457 1.882 195.05542 1.946 196.050751 0.359 196.08699 3.854 197.071075 4.437 198.055084 0.251 202.061234 0.506 204.055939 0.286 205.06366 0.277 206.071411 1.096 207.055542 1.565 207.079102 1.21 208.063553 0.31 208.087051 0.757 209.058609 0.278 209.071167 2.67 210.05484 0.172 210.066391 24.785 210.078964 0.92 211.074127 0.525 221.082626 0.345 222.066452 8.121 222.09021 0.172 224.082123 1.033 227.092773 0.629 228.076935 11.256 234.066315 1.096 236.082535 0.609 237.067001 0.682 248.069427 0.363 249.077316 9.442 250.085175 1.563 251.07756 0.331 251.080536 0.442 251.092819 61.620998 251.105179 0.212 251.108292 0.455 253.072418 0.954 261.077179 0.173 263.09198 0.449 264.100861 0.707 277.072266 28.639 277.101562 0.723 277.108704 0.539 278.103821 0.171 279.087982 12.604 295.083191 0.677 364.032135 0.603 364.140106 100.0 364.222839 0.54 364.248199 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010135013 PEPMASS=364.14 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=MCE-DRUG NAME=Serabelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1 INCHI=InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22) INCHIAUX=BLGWHBSBBJNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135013 SCANS=5289 40.458897 2.047 40.461094 1.497 42.033852 7.428 45.033508 1.658 56.049507 0.533 58.065071 0.746 60.044327 0.613 70.028618 55.066002 70.032639 0.714 72.04435 0.41 82.065018 1.256 86.059898 2.375 88.075554 0.977 110.059929 1.345 114.054832 11.311 138.054733 0.53 140.04953 1.242 155.060623 0.343 167.060364 0.497 168.044373 12.332 173.520981 0.452 173.524109 0.468 173.528564 0.381 179.060486 1.934 180.067581 0.326 181.076263 0.979 185.070984 0.731 194.071609 0.453 196.086731 0.343 197.071091 0.528 206.071335 1.096 207.055573 1.141 207.078079 0.32 208.086884 0.757 209.070999 1.419 210.06636 15.022 211.074036 0.525 222.066345 4.632 224.082092 0.882 227.092773 0.629 228.076904 11.256 234.06633 1.096 236.082535 0.609 237.067368 0.682 249.077271 9.442 250.085327 1.563 251.092819 50.116001 253.072418 0.954 263.09198 0.449 264.100861 0.707 277.072266 28.639 277.101562 0.723 279.088043 12.604 295.083191 0.677 364.032135 0.603 364.140106 100.0 364.222839 0.54 364.248199 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010135014 PEPMASS=364.14 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=MCE-DRUG NAME=Serabelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1 INCHI=InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22) INCHIAUX=BLGWHBSBBJNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135014 SCANS=5290 42.033852 13.489 45.033508 3.011 56.049507 0.967 58.065071 1.355 60.044327 1.112 70.028618 100.0 70.032639 1.296 72.04435 0.745 82.065018 2.281 86.059898 4.312 88.075554 1.774 110.059929 2.443 114.05484 20.540001 138.054733 0.962 140.04953 2.256 155.060623 0.624 167.060364 0.902 168.044373 22.395 173.520981 0.821 173.524109 0.85 179.060486 3.511 180.067581 0.593 181.076263 1.778 185.070984 1.328 194.071609 0.823 196.086731 0.623 197.071091 0.958 206.071335 1.99 207.055573 2.072 207.078079 0.58 208.086884 1.375 209.070999 2.576 210.06636 27.281 211.074036 0.953 222.066345 8.412 224.082092 1.602 227.092773 1.142 228.076904 20.440001 234.06633 1.99 236.082535 1.106 237.067368 1.239 249.077271 17.146999 250.085327 2.838 251.092819 91.010002 253.072418 1.732 263.09198 0.815 264.100861 1.284 277.072266 52.008999 277.101562 1.312 279.088043 22.888 295.083191 1.23 364.140228 19.046 END IONS BEGIN IONS TITLE=CCMSLIB00010135015 PEPMASS=364.14 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=MCE-DRUG NAME=Serabelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1 INCHI=InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22) INCHIAUX=BLGWHBSBBJNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135015 SCANS=5291 40.458897 2.047 40.461094 1.497 114.054779 1.171 173.528564 0.381 277.072327 7.565 364.032135 0.603 364.140076 100.0 364.222839 0.54 364.248199 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010135016 PEPMASS=364.14 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=MCE-DRUG NAME=Serabelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1 INCHI=InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22) INCHIAUX=BLGWHBSBBJNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135016 SCANS=5292 42.03384 13.484 45.033504 3.115 56.049492 1.0 58.065048 1.248 60.0443 0.921 70.028595 100.0 70.032677 0.905 72.044304 0.73 82.064995 1.931 86.059914 4.461 88.075516 1.686 110.059845 2.218 114.054802 19.683001 138.054764 0.996 140.049484 2.156 155.060623 0.645 167.060013 0.933 168.044312 22.351 173.524109 0.88 179.060471 3.526 180.067581 0.613 181.076279 1.542 185.070847 1.278 194.071701 0.851 196.086731 0.644 197.071198 0.991 206.071152 1.913 207.055511 2.144 207.078079 0.601 208.086914 1.282 209.070663 2.666 210.066238 28.224001 211.073578 0.809 222.066223 8.672 224.082169 1.603 227.09288 1.182 228.076828 21.146999 234.066025 2.059 236.08255 0.934 237.068115 1.18 249.077148 17.74 250.085159 2.693 251.092697 94.157997 253.072311 1.455 263.09314 0.804 264.100647 1.328 277.072144 53.807999 277.101501 1.316 279.087891 23.68 295.082367 1.273 364.140106 19.705 END IONS BEGIN IONS TITLE=CCMSLIB00010135017 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135017 SCANS=5293 41.038658 0.114 50.015221 0.064 51.022991 0.655 52.030869 0.057 53.038654 0.054 55.017887 0.047 56.049541 0.065 61.007309 0.115 61.010517 0.19 62.015133 1.136 63.022949 9.468 63.02544 0.061 64.018204 0.204 64.030785 0.119 65.038597 6.114 67.041664 0.218 74.015121 0.572 75.022942 0.822 76.030792 0.058 77.038658 0.054 78.033852 1.373 78.046417 0.205 79.041672 0.273 79.054253 0.068 80.049438 0.057 81.033531 0.049 83.060287 0.043 84.068153 0.073 85.075996 0.072 86.015099 0.289 86.05999 0.068 87.022949 1.102 88.018173 0.24 88.030762 2.048 89.035263 0.052 89.038589 14.237 89.041237 0.179 90.033852 0.257 90.046425 0.659 91.041649 0.195 91.054253 0.454 92.0495 0.619 95.049149 0.165 96.044418 1.957 97.076134 0.04 102.03392 0.057 102.046425 0.439 103.054192 0.06 104.049484 0.201 104.062012 0.085 107.04924 0.042 107.08564 0.123 110.060097 0.603 113.038605 2.975 113.040726 0.053 114.033859 0.501 114.046455 3.065 115.04174 0.355 115.046715 0.049 115.049377 0.193 115.05426 36.847 115.056816 0.495 115.058601 0.413 115.060623 0.171 115.06324 0.049 116.049522 4.54 116.051575 0.066 116.062111 0.184 117.057335 0.785 117.069969 0.064 118.041145 0.183 119.085472 1.15 120.088608 0.094 124.099182 0.113 127.041664 0.053 128.049576 0.103 130.065109 0.354 132.057053 1.923 133.052322 0.134 133.064819 0.117 134.057083 0.041 134.06012 6.894 134.066086 0.048 135.080688 0.198 137.083481 0.079 140.046371 0.047 140.049576 3.323 140.052216 0.04 141.050934 0.158 141.057373 26.103001 141.059814 0.382 141.063705 0.21 141.067551 0.046 142.03157 0.148 142.038849 0.566 142.044144 0.296 142.047455 0.049 142.051865 0.087 142.05484 0.135 142.058762 0.709 142.06514 100.0 142.067764 0.07 142.071198 0.806 142.074615 1.912 142.07843 0.096 142.082367 0.057 142.085617 0.666 142.091202 0.748 142.098846 0.307 142.106003 0.157 142.113174 0.122 143.072968 24.065001 143.075562 0.172 143.079605 0.096 143.083313 0.371 143.099258 0.165 144.05574 0.157 145.050995 0.175 149.708542 0.046 149.712418 0.157 149.714996 0.217 149.718277 0.196 149.722778 0.061 155.060486 0.254 160.075943 1.351 165.612518 1.033 166.114227 0.247 173.516754 0.09 173.522278 0.108 173.525513 0.13 203.118301 0.107 215.155441 0.11 243.150253 0.129 290.18692 0.053 294.956604 0.136 330.218933 0.275 345.146606 3.193 345.19516 0.092 373.153381 0.504 END IONS BEGIN IONS TITLE=CCMSLIB00010135018 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135018 SCANS=5294 61.010517 0.2 89.038567 0.131 91.054214 0.24 107.08564 0.13 115.054184 3.975 116.049683 0.149 117.057114 0.15 118.040695 0.193 119.085396 0.966 120.088608 0.1 124.099182 0.119 130.065109 0.374 134.060059 0.677 135.080688 0.209 140.049652 0.129 141.057465 2.769 142.03157 0.156 142.038849 0.597 142.044144 0.312 142.065079 100.0 142.074722 2.016 142.085617 0.702 142.091202 0.789 142.098846 0.324 142.106003 0.166 142.113174 0.129 143.072922 25.382 143.083313 0.392 143.099258 0.174 145.050995 0.185 149.712753 0.121 155.060486 0.268 160.075943 1.425 165.612488 1.089 166.114258 0.261 173.516754 0.095 203.118439 0.113 215.155441 0.116 243.150253 0.136 294.956604 0.143 330.218933 0.29 345.147034 3.368 345.19516 0.097 373.153381 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010135019 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135019 SCANS=5295 119.085449 0.966 130.065079 0.167 135.080551 0.209 141.057297 0.198 142.038849 0.597 142.044067 0.312 142.065063 100.0 142.074722 2.016 142.085266 0.702 142.091217 0.789 142.098831 0.324 142.105972 0.164 142.113174 0.129 143.072906 17.729 143.083435 0.265 143.098877 0.105 165.612534 1.089 166.114227 0.261 215.155441 0.116 243.150253 0.136 294.956238 0.143 330.218689 0.231 345.147034 1.846 END IONS BEGIN IONS TITLE=CCMSLIB00010135020 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135020 SCANS=5296 61.010517 0.234 89.038567 0.154 91.054214 0.281 107.08564 0.152 115.054184 4.653 116.049683 0.175 117.057114 0.175 118.040695 0.225 119.08535 0.432 124.099182 0.14 130.065125 0.438 134.060059 0.793 140.049652 0.151 141.05748 3.241 142.03157 0.183 142.038879 0.563 142.04422 0.356 142.06514 100.0 142.085938 0.674 142.091248 0.802 142.098907 0.273 142.106033 0.194 143.072952 29.714001 143.083237 0.458 143.099487 0.203 145.050995 0.216 149.712753 0.142 155.060486 0.314 160.075943 1.668 203.118439 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010135021 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135021 SCANS=5297 119.085342 1.026 120.088608 0.126 135.080948 0.13 141.057266 0.19 142.038803 0.577 142.044128 0.376 142.065048 100.0 142.085754 0.639 142.091141 0.761 142.098801 0.335 143.072891 16.037001 165.612442 1.054 166.114304 0.247 173.516754 0.12 294.957031 0.162 330.219116 0.366 345.147034 4.249 345.19516 0.123 373.153381 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010135022 PEPMASS=506.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bardoxolone methyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 INCHIAUX=WPTTVJLTNAWYAO-KPOXMGGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135022 SCANS=5298 43.017918 6.611 55.054279 17.743 67.054146 22.235001 69.069786 22.105 79.054176 21.101999 81.069794 52.964001 83.085625 6.918 91.054192 14.349 93.069778 25.327999 95.085449 61.117001 105.069756 30.056 107.04924 6.068 107.085434 50.581001 109.064682 14.029 109.101105 44.959999 119.085464 33.721001 121.06472 8.181 121.101135 33.014999 123.11676 11.581 131.085403 13.442 133.100998 21.657 135.080551 10.058 135.116943 13.213 143.085526 12.035 145.101105 14.283 147.08046 14.038 149.716187 51.369999 149.717804 31.278 157.101089 12.508 158.096451 6.77 159.116669 12.567 161.096054 12.95 161.132736 13.663 162.091431 15.252 163.14801 39.341999 165.163544 19.785 169.101349 8.128 171.116867 7.172 173.520462 24.268 173.522995 23.516001 173.524918 25.316 173.530426 19.500999 174.091309 16.533001 175.112427 11.606 175.148315 37.876999 177.163895 70.459 178.077759 11.221 185.132599 10.152 197.132446 6.694 203.143448 21.965 210.128021 6.522 228.138519 15.73 308.164551 13.721 428.293854 13.756 446.306885 100.0 506.327789 30.589001 END IONS BEGIN IONS TITLE=CCMSLIB00010135023 PEPMASS=506.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bardoxolone methyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 INCHIAUX=WPTTVJLTNAWYAO-KPOXMGGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135023 SCANS=5299 67.054039 16.365 69.069687 19.601999 79.054085 14.891 81.069702 52.964001 93.069641 25.238001 95.085365 61.117001 105.069641 28.471001 107.085335 50.581001 109.064568 14.029 109.101021 38.044998 119.085419 33.721001 121.101074 33.014999 131.085297 13.442 133.100876 21.657 135.117004 13.213 145.101074 14.283 147.080475 14.038 157.101059 12.376 161.095917 12.95 161.132736 13.663 162.0914 13.723 163.147949 39.341999 165.163483 19.785 173.520264 24.268 173.523819 24.158001 173.530426 19.500999 174.091232 16.533001 175.112595 11.606 175.148331 37.876999 177.163925 61.040001 203.143661 21.965 308.164215 13.721 428.293854 13.756 446.307159 100.0 506.327789 30.589001 END IONS BEGIN IONS TITLE=CCMSLIB00010135024 PEPMASS=506.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bardoxolone methyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 INCHIAUX=WPTTVJLTNAWYAO-KPOXMGGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135024 SCANS=5300 67.054039 26.775999 69.069687 32.074001 79.054085 24.364 81.069702 86.660004 93.069641 41.294998 95.085365 100.0 105.069641 46.584999 107.085335 82.761002 109.064568 22.954 109.101028 62.25 119.085419 55.174999 121.101074 54.019001 131.085297 21.993 133.100876 35.435001 135.117004 21.618999 145.101074 23.370001 147.080475 22.969 157.101059 20.25 161.095917 21.188999 161.132736 22.356001 162.0914 22.455 163.147919 64.372002 173.523819 39.527 174.091232 27.052 175.112595 18.99 175.148331 61.974998 177.164124 41.849998 203.143829 35.668999 END IONS BEGIN IONS TITLE=CCMSLIB00010135025 PEPMASS=506.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bardoxolone methyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 INCHIAUX=WPTTVJLTNAWYAO-KPOXMGGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135025 SCANS=5301 95.085381 16.908001 109.101006 23.503 163.147995 23.900999 165.163483 19.785 173.520264 24.268 175.148315 29.086 177.163849 61.040001 203.143494 21.965 308.164215 13.721 428.293854 13.756 446.307404 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135026 PEPMASS=506.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bardoxolone methyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 INCHIAUX=WPTTVJLTNAWYAO-KPOXMGGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135026 SCANS=5302 173.530426 21.295 446.306885 100.0 506.327789 33.403 END IONS BEGIN IONS TITLE=CCMSLIB00010135027 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=MCE-DRUG NAME=pheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135027 SCANS=5303 41.516403 0.037 41.768402 0.118 42.020321 0.087 49.028465 0.267 50.015186 0.035 51.02298 0.202 53.038647 0.027 56.964825 0.13 62.015106 0.111 63.022919 2.443 64.018173 0.068 65.038574 2.1 74.015076 0.075 75.022896 0.069 76.030838 0.03 77.038605 0.041 78.033882 0.091 79.041718 0.044 79.054268 0.056 80.049477 0.122 81.033455 0.036 84.959618 0.243 86.01506 0.125 87.022903 1.31 88.018135 0.318 88.030731 0.141 89.038544 2.642 89.040993 0.04 90.033791 0.187 90.046402 0.125 91.054237 9.518 91.05722 0.079 91.061211 0.06 92.0495 0.341 93.057358 0.387 94.065224 0.147 95.049164 0.186 96.044434 0.249 98.015076 0.087 99.022865 0.114 102.046425 0.059 103.054253 0.29 104.049553 0.148 105.044754 0.037 105.057358 0.054 110.015106 0.049 110.060104 0.798 111.022919 0.107 112.018105 0.028 113.038559 3.735 113.040833 0.034 114.033821 0.613 114.04644 0.268 115.05426 1.677 116.049492 0.333 116.062088 0.066 117.057381 3.075 117.069977 0.138 118.055641 0.062 118.065208 8.876 118.070107 0.071 118.075386 0.061 119.049187 0.065 119.073021 1.663 119.075584 0.028 126.046432 0.106 127.041679 0.076 127.054222 0.04 128.04953 0.765 128.062134 0.08 129.044739 0.082 129.069977 0.075 130.065125 0.041 131.073151 0.05 132.044464 0.043 132.057022 0.218 134.06015 0.042 137.038589 0.33 138.046448 0.362 139.042099 0.031 139.047775 0.066 139.054276 12.023 139.056747 0.11 139.060242 0.092 139.062515 0.034 140.043076 0.041 140.049515 7.929 140.055756 0.058 140.062073 2.337 140.064789 0.026 141.057358 0.196 141.069931 0.347 145.064896 0.049 146.060104 0.168 149.715469 0.097 149.718018 0.063 150.046494 0.146 152.049576 0.031 152.062103 0.341 153.057404 0.038 153.069794 0.028 155.060486 0.029 158.060272 0.029 162.973892 0.137 163.054413 0.099 164.049698 0.316 164.062241 0.041 165.057571 0.346 165.070084 0.097 166.057404 0.108 166.065323 15.472 166.073608 0.082 167.04007 0.075 167.047806 0.024 167.055222 0.027 167.059891 0.086 167.062332 0.116 167.06488 0.35 167.07312 45.591 167.081161 0.295 167.083969 0.121 167.086227 0.056 167.08873 0.054 167.091019 0.039 167.095688 0.026 167.098801 0.091 167.106613 0.092 168.067566 0.042 168.070038 0.098 168.072556 0.249 168.076584 0.046 168.080917 35.509998 168.089355 0.247 168.091812 0.085 168.094086 0.053 168.096405 0.028 168.114655 0.139 168.123474 0.055 169.064941 0.084 173.524094 0.061 173.52681 0.028 176.062302 0.061 177.057602 0.038 178.065384 0.15 178.078064 0.05 179.073105 0.032 179.085342 0.03 180.081039 0.862 180.983719 0.063 181.088806 0.389 184.076035 0.028 192.081024 0.051 193.088959 0.332 194.096725 1.646 195.104584 0.442 196.053665 0.024 196.057556 0.136 196.06543 0.03 196.070145 0.433 196.074677 0.037 196.078674 0.416 196.086594 0.052 196.089569 0.037 196.092453 0.068 196.09552 0.189 196.098465 0.278 196.101654 0.515 196.103806 0.477 196.112289 100.0 196.120636 0.449 196.122971 0.794 196.125946 0.194 196.128952 0.097 196.131989 0.078 196.134964 0.063 196.137756 0.036 196.143646 0.037 196.146255 0.215 196.155075 0.404 196.16156 0.028 196.167313 0.16 196.17894 0.09 197.115601 0.023 241.17067 6.738 END IONS BEGIN IONS TITLE=CCMSLIB00010135028 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=MCE-DRUG NAME=pheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135028 SCANS=5304 49.026443 0.218 49.029297 0.236 65.038475 0.156 80.049294 0.122 84.959473 0.283 91.054047 6.625 91.061211 0.104 92.049332 0.173 93.056984 0.096 103.054031 0.177 110.059914 0.617 115.05426 0.14 117.05722 1.447 118.055641 0.106 118.065063 4.545 118.075386 0.104 119.072861 1.085 141.069366 0.125 162.973892 0.236 166.066376 0.107 167.04007 0.129 167.073105 24.915001 167.098801 0.156 167.106613 0.158 168.080887 37.848999 168.114655 0.239 168.123474 0.095 180.081009 0.64 180.983719 0.107 181.08873 0.668 194.09671 1.378 195.104477 0.592 196.057556 0.233 196.070145 0.743 196.078629 0.714 196.112381 100.0 196.146255 0.369 196.154999 0.693 196.167313 0.274 196.17894 0.154 241.17067 11.557 END IONS BEGIN IONS TITLE=CCMSLIB00010135029 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=MCE-DRUG NAME=pheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135029 SCANS=5305 65.038475 0.413 80.049294 0.323 84.959473 0.748 91.054047 17.503 91.061211 0.274 92.049332 0.458 93.056984 0.253 103.054031 0.469 110.059914 1.63 115.05426 0.37 117.05722 3.824 118.055641 0.28 118.065025 12.008 118.075386 0.275 119.072861 2.865 141.069366 0.331 166.066376 0.282 167.04007 0.342 167.073105 65.825996 167.098801 0.411 167.106613 0.418 168.080887 100.0 168.114655 0.63 168.123474 0.251 180.081009 1.692 181.08873 1.765 194.09671 3.642 195.10466 1.565 196.070297 0.523 196.078445 0.415 196.112289 85.542 196.145828 0.414 196.154846 0.599 END IONS BEGIN IONS TITLE=CCMSLIB00010135030 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=MCE-DRUG NAME=pheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135030 SCANS=5306 49.026497 0.218 49.029362 0.181 118.06678 0.101 162.97406 0.236 195.104004 0.126 196.057526 0.233 196.070175 0.743 196.078629 0.714 196.112411 100.0 196.146362 0.365 196.155075 0.693 196.167007 0.232 196.17894 0.154 241.170639 11.557 END IONS BEGIN IONS TITLE=CCMSLIB00010135031 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=MCE-DRUG NAME=pheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 INCHIAUX=IJHNSHDBIRRJRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135031 SCANS=5307 49.026371 0.167 49.029247 0.245 162.973679 0.191 167.074509 0.124 168.081497 0.145 180.983719 0.112 195.104172 0.148 196.057602 0.207 196.070053 0.678 196.078659 0.658 196.112381 100.0 196.146317 0.383 196.154984 0.702 196.167572 0.285 241.170807 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010135032 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135032 SCANS=5308 40.018414 0.009 41.026203 0.041 41.03875 0.401 42.026352 0.009 42.030781 0.027 42.033974 24.09 42.037281 0.028 42.335724 0.03 42.369392 0.024 42.373772 0.025 43.041836 0.022 43.05439 0.016 43.983826 0.01 44.049641 1.566 44.881355 0.021 44.979427 0.039 45.987251 0.116 46.995087 0.242 49.010723 0.023 51.022999 0.23 53.013634 0.02 53.038708 0.17 54.033981 0.33 54.046539 0.047 55.041855 0.367 55.054382 1.937 55.934429 0.133 56.049629 2.005 56.051708 0.011 57.057457 1.697 57.070107 0.014 58.065304 0.024 60.986504 0.221 61.010674 0.204 61.792938 0.025 61.79697 0.028 62.01849 0.144 63.00647 0.015 63.022972 0.052 63.989994 0.015 64.03083 0.009 65.038696 0.155 66.04644 0.011 67.041756 0.144 67.054352 0.614 68.043045 0.01 68.047379 0.034 68.049599 10.853 68.051735 0.101 68.056831 0.01 69.07 0.222 70.023605 0.02 70.05336 0.014 70.059891 0.063 70.065201 49.013 70.067482 0.57 70.069733 0.157 70.071922 0.254 70.07402 0.108 70.076851 0.049 70.079147 0.034 70.08342 0.009 70.106209 0.015 77.038605 0.275 78.03389 0.011 78.997055 0.156 79.02124 0.047 79.054268 0.388 80.049622 0.208 80.062111 0.011 80.992699 0.034 81.057503 0.165 82.065315 1.955 82.067467 0.025 83.073151 1.609 83.07608 0.016 87.906479 0.03 89.038635 0.122 90.046448 0.048 90.903267 1.06 90.905914 0.011 91.054283 0.018 94.065422 0.089 95.049179 0.284 95.085617 0.042 96.044395 0.014 96.081009 1.442 96.084618 0.012 97.007645 0.049 97.089264 0.012 98.028839 0.013 98.03109 0.024 98.03698 0.016 98.048607 0.011 98.056099 0.012 98.060081 0.01 98.06839 0.021 98.074615 0.015 98.076897 0.016 98.078979 0.014 98.081001 0.019 98.083794 0.042 98.086136 0.047 98.088387 0.03 98.092285 0.133 98.096413 100.0 98.099632 1.193 98.10305 1.334 98.105736 0.037 98.107841 1.245 98.110992 0.849 98.115425 0.33 98.119766 0.191 98.123863 0.095 98.128311 0.059 98.132721 0.026 98.136932 0.034 98.139343 0.012 98.145424 0.021 98.149673 0.023 98.155197 0.009 98.163223 0.021 98.166504 0.012 99.003311 0.047 99.100243 0.01 103.054276 0.187 105.044769 0.053 105.069931 0.787 105.917114 0.013 106.065155 1.483 106.068695 0.015 107.049171 0.023 107.07299 1.988 107.076668 0.022 107.085617 0.011 108.057007 0.04 108.913902 0.024 117.055 0.007 117.057388 0.258 117.917145 0.014 120.080841 0.014 121.088799 0.008 122.096535 0.263 123.080566 0.347 125.001205 0.031 125.972649 0.073 132.080887 0.596 133.076202 0.018 140.99614 0.184 143.011795 0.057 143.983261 0.234 149.702164 0.01 149.71019 0.018 149.715149 0.028 149.717438 0.024 149.724319 0.017 149.732056 0.008 150.091507 2.663 150.098587 0.016 153.893814 0.323 159.006744 0.69 159.010742 0.01 166.995667 0.02 168.917358 0.52 168.99118 0.303 171.904572 0.124 173.523758 0.018 173.52626 0.012 186.92807 0.196 187.001846 0.196 247.121674 0.08 247.13356 0.069 247.181473 12.5 247.228134 0.052 247.241974 0.095 247.258957 0.035 END IONS BEGIN IONS TITLE=CCMSLIB00010135033 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135033 SCANS=5309 42.033958 0.852 42.335724 0.033 42.369392 0.027 42.373772 0.028 44.049492 0.2 44.881355 0.023 55.04211 0.027 55.054218 0.252 56.049446 0.078 57.057278 0.098 61.01054 0.024 61.792938 0.028 61.79697 0.032 62.018353 0.043 67.054169 0.117 68.049492 0.187 69.069778 0.084 70.060219 0.072 70.065025 13.437 70.069733 0.176 70.071999 0.286 70.07402 0.122 70.076523 0.055 70.079147 0.039 82.065178 0.041 83.072945 0.202 90.903305 0.04 96.080795 0.587 98.031113 0.027 98.096252 100.0 98.103127 1.503 98.107841 1.403 98.110985 0.957 98.11544 0.372 98.119789 0.215 98.123886 0.107 98.128387 0.067 98.132721 0.029 98.136932 0.039 98.145424 0.023 98.149673 0.026 105.069885 0.124 107.07296 0.172 117.057281 0.035 122.096619 0.065 123.080688 0.093 132.080917 0.113 140.995972 0.027 143.011887 0.022 143.983292 0.058 150.091614 0.526 153.894363 0.048 159.006775 0.26 166.995667 0.022 168.91745 0.117 168.991318 0.195 171.904953 0.049 186.928253 0.128 187.001968 0.221 247.121674 0.09 247.13356 0.078 247.181473 14.091 247.228134 0.058 247.241974 0.107 247.258957 0.039 END IONS BEGIN IONS TITLE=CCMSLIB00010135034 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135034 SCANS=5310 42.033882 0.981 42.373772 0.032 44.049492 0.23 55.042068 0.031 55.054218 0.29 56.049446 0.09 57.057278 0.113 61.01054 0.028 62.018353 0.05 67.054169 0.135 68.049492 0.215 69.069778 0.096 70.060219 0.082 70.065018 15.465 70.069733 0.203 70.071999 0.329 70.07402 0.141 70.076523 0.063 70.079147 0.045 82.065178 0.048 83.072945 0.233 90.903305 0.046 96.080803 0.676 98.096268 100.0 98.103004 1.147 98.107903 1.504 98.110985 0.881 98.115639 0.351 98.119873 0.248 98.123871 0.104 98.128372 0.068 98.132721 0.033 98.136749 0.045 98.149673 0.03 105.069885 0.143 107.07296 0.198 117.057281 0.041 122.096619 0.074 123.080688 0.107 132.080917 0.13 140.995972 0.031 143.011887 0.025 143.983292 0.067 150.091522 0.161 153.894363 0.055 159.006821 0.299 171.904953 0.056 END IONS BEGIN IONS TITLE=CCMSLIB00010135035 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135035 SCANS=5311 42.03429 0.112 42.335724 0.033 55.042286 0.026 70.065117 0.742 96.08065 0.042 98.031021 0.027 98.096291 100.0 98.102936 1.119 98.107956 1.318 98.111038 0.957 98.115349 0.372 98.119949 0.196 98.123863 0.107 98.128632 0.064 98.136856 0.038 150.091721 0.526 159.006775 0.121 166.996078 0.018 168.917557 0.117 168.991455 0.138 186.928345 0.068 187.002106 0.171 247.181732 1.738 END IONS BEGIN IONS TITLE=CCMSLIB00010135036 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135036 SCANS=5312 42.034286 0.1 42.369392 0.032 44.881355 0.028 55.041946 0.026 61.792938 0.033 61.79697 0.039 70.065056 0.235 98.031227 0.028 98.096191 100.0 98.103348 1.812 98.107681 1.691 98.110909 1.054 98.115349 0.386 98.119514 0.222 98.123932 0.123 98.128166 0.08 98.137184 0.047 98.145424 0.028 150.091492 0.446 159.006317 0.03 166.995346 0.027 168.917313 0.098 168.991211 0.236 186.928192 0.154 187.001862 0.267 247.121674 0.109 247.13356 0.094 247.181442 16.983 247.228134 0.07 247.241974 0.129 247.258957 0.047 END IONS BEGIN IONS TITLE=CCMSLIB00010135037 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135037 SCANS=5313 42.03389 0.981 42.373772 0.032 44.049492 0.23 55.042068 0.031 55.054218 0.29 56.049446 0.09 57.057278 0.113 62.018353 0.05 67.054169 0.135 68.049492 0.215 69.069778 0.096 70.060219 0.082 70.065025 15.465 70.069733 0.203 70.071999 0.329 70.07402 0.141 70.076523 0.063 70.079147 0.045 82.065178 0.048 83.072945 0.233 90.903305 0.046 96.080811 0.676 98.096268 100.0 98.103004 1.147 98.107903 1.504 98.110985 0.881 98.115639 0.351 98.119873 0.248 98.123871 0.104 98.128372 0.068 98.132721 0.033 98.136749 0.045 98.149673 0.03 105.069885 0.143 107.07296 0.198 117.057281 0.041 122.096619 0.074 123.080688 0.107 132.080917 0.13 140.995636 0.031 143.983307 0.042 150.091522 0.161 153.894363 0.055 159.006958 0.218 171.905228 0.056 END IONS BEGIN IONS TITLE=CCMSLIB00010135038 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135038 SCANS=5314 42.03429 0.112 42.335724 0.033 55.042286 0.026 70.065117 0.742 96.08065 0.042 98.031021 0.027 98.096291 100.0 98.102936 1.119 98.107956 1.318 98.111038 0.957 98.115349 0.372 98.119949 0.196 98.123863 0.107 98.128632 0.064 98.136856 0.038 150.091736 0.526 159.00679 0.07 168.917664 0.117 168.991714 0.137 186.928497 0.068 187.002594 0.07 247.181763 1.738 END IONS BEGIN IONS TITLE=CCMSLIB00010135039 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135039 SCANS=5315 42.034286 0.1 42.369392 0.032 44.881355 0.028 55.041946 0.026 61.792938 0.033 61.79697 0.039 70.065056 0.235 98.031227 0.028 98.096191 100.0 98.103355 1.812 98.107681 1.691 98.110909 1.054 98.115349 0.386 98.119514 0.222 98.123932 0.123 98.128166 0.08 98.137184 0.047 98.145424 0.028 150.091492 0.446 159.005875 0.028 168.917496 0.098 168.991623 0.121 186.92836 0.154 187.002228 0.208 247.121674 0.109 247.13356 0.094 247.181458 16.983 247.228134 0.07 247.241974 0.129 247.258957 0.047 END IONS BEGIN IONS TITLE=CCMSLIB00010135040 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135040 SCANS=5316 41.03867 1.467 41.263771 0.053 41.51569 0.225 43.017941 0.325 45.033577 0.294 45.271641 0.087 50.015179 0.435 51.022991 2.965 52.030815 0.493 53.002251 2.058 53.038639 1.6 54.010067 0.128 54.046467 0.096 55.017895 0.32 55.054291 0.219 59.049198 0.076 62.015129 0.421 63.022945 3.117 64.030785 0.351 65.035973 0.118 65.038582 38.922001 65.040764 0.428 65.043449 0.048 66.046417 4.642 67.017853 0.358 67.054237 1.956 68.025681 0.046 68.997185 0.062 69.033501 0.633 76.030785 0.071 77.038589 3.689 78.046417 13.067 78.048454 0.182 79.01786 0.344 79.054253 4.398 80.025665 0.212 80.062073 0.853 81.033516 0.163 81.069923 0.349 89.038582 0.304 90.046448 0.405 91.047737 0.078 91.050774 0.056 91.05423 50.846001 91.056877 0.822 91.05954 0.084 91.062607 0.06 92.025696 1.724 92.062096 0.283 93.033524 1.81 93.06987 0.795 94.041351 3.789 95.049164 6.344 95.085464 0.271 103.054298 0.132 105.033531 6.064 105.044762 0.715 105.069901 0.186 106.041359 4.258 107.049194 2.366 108.057007 3.286 109.028503 0.11 109.064819 2.292 110.072662 0.136 111.044106 0.272 118.041367 0.202 119.049194 0.345 119.06041 0.643 120.020668 0.346 120.057014 0.487 121.023415 0.087 121.028435 29.157 121.030556 0.218 121.033257 0.226 121.039688 0.073 121.064796 1.133 122.036278 6.984 122.072662 0.342 123.044106 1.285 123.080452 2.751 124.051987 0.113 125.059753 0.17 133.028473 0.674 134.036316 0.236 135.044098 16.691 135.046692 0.202 135.049774 0.135 135.055359 0.096 136.045792 0.085 136.051926 20.771 136.058014 0.161 136.060898 0.095 137.059799 0.704 138.031311 0.054 138.067429 0.246 139.039062 0.442 139.075424 0.265 147.044159 0.161 148.051956 0.153 149.023438 0.463 149.059738 0.52 149.707901 0.065 149.71138 0.051 149.713425 0.109 149.715729 0.171 149.71846 0.086 149.720856 0.076 150.03125 2.241 151.031738 0.152 151.036301 0.133 151.039032 22.131001 151.041916 0.109 151.046188 0.123 151.075394 0.94 153.09108 1.469 163.039276 0.078 163.050095 0.053 165.044098 0.07 165.046631 0.109 165.054764 19.636 165.057755 0.305 165.062988 0.138 166.042389 0.044 166.04715 0.105 166.049423 0.098 166.051804 0.246 166.054153 0.581 166.059296 0.85 166.062546 100.0 166.065704 0.871 166.070206 0.608 166.073273 0.206 166.075623 0.05 166.077896 0.051 166.080353 0.051 167.034058 0.313 173.522156 0.077 173.524338 0.137 173.527786 0.105 181.048401 0.154 181.076431 0.259 181.082275 0.275 181.086014 39.547001 181.094803 0.213 181.123535 0.175 267.170685 2.523 END IONS BEGIN IONS TITLE=CCMSLIB00010135041 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135041 SCANS=5317 65.038399 1.103 67.054108 0.929 77.03817 0.462 78.046249 0.941 79.054405 0.44 80.062088 0.346 91.047737 0.331 91.054001 10.288 93.06971 0.974 95.04895 1.49 95.08522 0.447 105.033401 0.447 106.041122 1.497 107.049026 0.746 108.056839 2.004 109.064568 1.688 119.060349 0.466 120.057022 0.446 121.028336 1.641 121.064674 1.234 123.044441 0.567 123.080406 1.691 135.043961 5.484 136.051804 19.643999 136.060898 0.404 137.059753 0.55 138.066971 0.372 151.038956 8.504 165.054825 5.795 166.062531 53.706001 173.524612 0.452 173.528259 0.445 181.048401 0.655 181.085953 100.0 181.123535 0.742 267.170685 10.723 END IONS BEGIN IONS TITLE=CCMSLIB00010135042 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135042 SCANS=5318 65.038399 2.054 67.054108 1.73 77.03817 0.86 78.046249 1.752 79.054405 0.82 80.062088 0.644 91.047737 0.616 91.054001 19.156 93.06971 1.814 95.04895 2.775 95.08522 0.833 105.033401 0.832 106.041122 2.788 107.049026 1.389 108.056839 3.731 109.064568 3.143 119.060349 0.868 120.057022 0.83 121.028336 3.055 121.064674 2.298 123.044441 1.056 123.080406 3.149 135.043961 10.211 136.051804 36.576 136.060898 0.752 137.059753 1.025 138.066971 0.692 151.038956 15.834 165.054825 10.791 166.062546 100.0 173.528259 0.829 181.086319 3.449 END IONS BEGIN IONS TITLE=CCMSLIB00010135043 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135043 SCANS=5319 166.062546 2.409 181.048401 0.655 181.085938 100.0 181.123535 0.742 267.170563 10.723 END IONS BEGIN IONS TITLE=CCMSLIB00010135044 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135044 SCANS=5320 166.062439 6.228 173.524612 0.528 181.085968 100.0 267.171234 2.265 END IONS BEGIN IONS TITLE=CCMSLIB00010135045 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135045 SCANS=5321 65.03833 3.373 67.054337 1.616 77.03817 1.66 78.04628 2.292 91.053963 23.791 93.069496 1.551 95.04882 2.63 106.041069 3.86 107.049049 2.378 108.056808 3.781 109.064629 3.145 121.028221 4.251 121.064789 1.574 123.080559 3.688 135.043945 12.201 136.051788 40.019001 137.059662 1.49 151.038925 20.049 165.054886 14.969 166.062546 100.0 181.086304 2.962 END IONS BEGIN IONS TITLE=CCMSLIB00010135046 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135046 SCANS=5322 166.062576 2.657 181.085907 100.0 181.123703 0.825 267.170654 8.287 END IONS BEGIN IONS TITLE=CCMSLIB00010135047 PEPMASS=267.17 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=MCE-DRUG NAME=TRIMETAZIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1 INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135047 SCANS=5323 166.062378 7.262 181.085876 100.0 267.170837 2.275 END IONS BEGIN IONS TITLE=CCMSLIB00010135053 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135053 SCANS=5329 40.259811 0.017 40.511738 0.019 40.763721 0.041 41.002289 0.041 41.015484 0.024 41.038673 0.819 41.267632 0.195 41.518951 0.03 41.77169 0.279 42.010082 0.036 42.033913 3.082 42.266365 0.019 43.017956 0.085 43.041725 0.078 44.049526 0.318 50.015228 0.378 51.023052 0.394 52.030888 0.067 53.013493 0.124 53.038673 0.182 53.997581 0.02 54.033886 0.108 55.041725 0.051 55.054256 3.203 56.049503 14.59 56.05164 0.058 56.054379 0.047 57.033592 0.141 57.069912 0.234 58.065086 1.901 58.068443 0.049 61.007412 0.029 61.010483 0.039 62.015194 0.141 63.023003 1.679 65.038643 0.916 66.046486 0.034 67.041679 0.177 67.054214 1.148 68.049461 0.478 69.057335 0.404 69.069847 0.535 70.065163 0.063 71.072906 0.13 74.015182 1.3 75.023018 0.708 76.03083 1.146 77.038658 0.989 78.046486 1.481 80.049522 0.138 81.051582 0.04 81.05735 0.038 82.06514 1.577 82.067284 0.022 83.07296 0.273 83.999474 0.021 84.073555 0.054 84.08075 28.239 84.083107 0.416 84.086052 0.262 84.089729 0.199 84.092262 0.122 84.09581 0.058 85.007347 0.294 85.064896 0.074 86.015182 0.636 87.02301 2.607 87.025742 0.026 88.03083 0.359 89.038666 1.212 89.906441 0.038 91.054321 0.292 93.069923 0.031 95.04924 0.785 95.07296 0.03 96.080826 0.083 97.088615 0.198 98.015213 1.877 99.023033 0.85 100.030853 0.466 101.038696 0.072 102.046509 3.062 105.044838 0.116 107.999527 0.028 108.080894 0.036 109.005196 0.021 109.007385 0.767 110.015221 1.293 110.096458 0.955 111.023041 2.018 111.02504 0.02 112.030861 0.151 112.088013 0.031 112.092857 0.027 112.097366 0.037 112.099754 0.029 112.10466 0.156 112.107475 0.45 112.109528 0.064 112.112091 88.652 112.115776 0.963 112.119148 0.46 112.125946 0.397 112.130219 0.28 112.132347 0.021 112.136055 0.106 112.140625 0.067 112.150368 0.021 113.036385 0.016 113.038689 1.048 113.041161 0.019 114.046509 0.036 115.049614 0.025 115.054352 5.245 115.056938 0.08 115.059128 0.06 119.049271 0.08 119.999535 0.401 121.007347 0.817 122.015205 3.287 122.017319 0.031 122.020309 0.025 123.023041 0.504 124.030876 0.351 125.038712 0.772 126.041054 0.039 126.046524 5.269 126.048798 0.081 126.051514 0.044 127.054321 0.166 128.056534 0.038 128.062164 6.459 128.064362 0.068 128.066452 0.055 128.106995 0.229 129.044861 0.077 130.117065 0.026 130.122772 6.603 130.12851 0.056 131.999588 0.144 133.007431 0.103 134.015259 0.187 135.023087 0.47 136.03093 0.208 137.038742 0.924 138.0466 0.128 139.054398 3.895 139.056854 0.059 139.06076 0.036 140.062271 0.051 141.063568 0.028 141.070038 4.218 141.075577 0.041 143.049316 0.086 145.064911 0.192 149.038788 0.932 149.71611 0.061 149.71817 0.022 149.722061 0.036 150.036499 0.02 150.039413 0.062 150.046585 11.058 150.05304 0.085 150.055664 0.029 151.04715 0.044 151.054443 5.854 151.057281 0.037 151.060669 0.047 152.030243 0.022 152.037415 0.018 152.039963 0.04 152.044464 0.025 152.046494 0.023 152.047928 0.064 152.050323 0.097 152.052826 0.098 152.055222 0.346 152.058136 0.035 152.062164 54.063 152.064804 0.02 152.069 0.438 152.071991 0.179 152.073654 0.057 152.07576 0.097 152.07811 0.046 152.082382 0.027 152.085968 0.03 152.092255 0.017 153.044891 0.04 153.065536 0.031 155.049118 0.023 155.060486 0.101 160.031097 0.019 161.031189 0.057 161.038788 9.32 161.041946 0.045 161.04657 0.058 161.048904 0.033 162.03891 0.049 162.046631 7.687 162.049728 0.044 162.054672 0.047 163.041702 0.02 163.043945 0.041 163.046753 0.11 163.054413 16.809 163.062042 0.103 163.064789 0.047 164.054184 0.04 164.057831 0.017 164.062286 12.879 164.070496 0.109 164.072647 0.024 165.029282 0.018 165.041595 0.021 165.045593 0.031 165.047928 0.037 165.05011 0.04 165.052399 0.025 165.054764 0.062 165.057129 0.06 165.059387 0.224 165.06221 0.391 165.070068 69.996002 165.073135 0.766 165.077988 0.473 165.080627 0.159 165.083008 0.1 165.085419 0.038 165.087723 0.044 165.092331 0.041 165.094421 0.037 165.096481 0.021 165.101746 0.024 166.041626 0.025 166.073822 0.039 166.077957 11.676 166.086349 0.075 166.088516 0.036 167.020599 0.018 167.043198 0.071 167.048645 0.033 167.052353 0.232 167.05899 0.138 167.065308 0.071 167.070145 0.09 167.072418 0.105 167.074646 0.256 167.077271 0.603 167.085678 100.0 167.093994 0.659 167.096451 0.202 167.098816 0.128 167.101303 0.058 167.103378 0.105 167.108292 0.045 167.110352 0.02 167.112335 0.232 167.116623 0.033 167.119186 0.283 167.124924 0.027 167.12883 0.089 167.137589 0.058 167.152695 0.019 167.92099 0.018 168.05722 0.408 168.089157 0.043 169.065048 1.746 169.069427 0.019 173.517899 0.036 173.523483 0.049 173.525543 0.041 173.529221 0.049 179.060944 0.047 324.106598 0.109 324.196686 16.989 END IONS BEGIN IONS TITLE=CCMSLIB00010135054 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135054 SCANS=5330 41.770069 0.153 41.772339 0.24 42.033817 0.707 44.049419 0.35 55.054153 1.819 56.049393 6.484 56.054379 0.132 57.069813 0.221 58.065018 5.377 58.068443 0.138 61.010483 0.111 65.038658 0.109 67.0541 1.257 68.049263 0.136 69.069717 0.618 71.072731 0.123 81.051582 0.113 82.06501 0.898 83.072891 0.366 84.073997 0.152 84.080643 38.174 84.08625 0.74 84.089729 0.563 84.092262 0.346 84.09581 0.165 97.088509 0.281 110.096344 1.697 112.112053 86.643997 112.119949 1.301 112.126129 1.124 112.130249 0.792 112.135773 0.299 112.140625 0.19 128.106995 0.648 130.122742 5.695 141.069992 0.179 149.722061 0.102 151.054199 0.107 152.062225 13.524 152.073105 0.202 165.070206 15.43 166.078064 5.672 167.042755 0.201 167.052292 0.655 167.05925 0.391 167.073792 0.284 167.085831 100.0 167.112473 0.655 167.11908 0.801 167.128876 0.252 167.137589 0.165 169.065125 0.797 173.517899 0.102 173.529221 0.139 179.060944 0.133 324.106598 0.308 324.196686 48.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010135055 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135055 SCANS=5331 84.080597 5.021 112.1119 100.0 130.122543 7.725 167.085632 44.348999 324.196533 10.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135056 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135056 SCANS=5332 41.770145 0.138 41.772335 0.204 42.033829 0.798 44.049461 0.395 55.054165 2.053 56.049404 7.318 56.054379 0.148 57.069813 0.25 58.065041 6.069 58.068443 0.155 61.010483 0.125 65.038658 0.123 67.054123 1.419 68.049263 0.154 69.069778 0.698 71.072731 0.138 82.06501 1.013 83.072906 0.414 84.073997 0.172 84.080673 43.085999 84.08622 0.836 84.089836 0.635 84.092278 0.391 84.09581 0.186 97.088509 0.318 110.096367 1.916 112.112038 49.765999 112.119896 0.732 112.130249 0.478 112.135712 0.176 128.107071 0.479 130.122742 2.279 141.069992 0.202 151.054199 0.121 152.062225 15.265 152.073105 0.228 165.07019 17.416 166.078049 6.402 167.042679 0.165 167.052322 0.624 167.05928 0.416 167.085831 100.0 167.112488 0.652 167.11908 0.82 167.128693 0.284 167.137619 0.126 169.065125 0.9 173.517899 0.115 173.52861 0.157 179.060944 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010135057 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135057 SCANS=5333 58.065216 0.577 81.051582 0.146 84.080864 1.447 112.112152 100.0 112.130516 0.671 112.136078 0.296 128.107071 0.357 130.122818 7.098 149.722061 0.132 167.052246 0.15 167.073792 0.365 167.085953 19.905001 173.530045 0.132 324.106598 0.396 324.196686 61.837002 END IONS BEGIN IONS TITLE=CCMSLIB00010135058 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135058 SCANS=5334 41.770008 0.153 41.772343 0.24 42.033794 0.312 44.049358 0.25 55.054115 0.6 56.049355 2.299 58.064968 4.486 67.054054 0.528 69.069649 0.498 82.06501 0.298 83.072853 0.169 84.080589 24.702 84.086296 0.518 84.089569 0.381 84.092247 0.228 110.096321 1.382 112.111969 86.643997 112.119972 1.301 112.126129 1.124 112.130074 0.792 112.135567 0.299 112.140625 0.19 128.106918 0.648 130.122681 5.695 152.062286 1.86 165.070282 2.93 166.078171 0.889 167.042816 0.201 167.052261 0.655 167.059235 0.391 167.085831 100.0 167.112457 0.655 167.11908 0.801 167.129059 0.239 167.137573 0.165 324.197906 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010135059 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135059 SCANS=5335 41.770145 0.138 41.772335 0.204 42.033829 0.798 44.049461 0.395 55.054165 2.053 56.049408 7.318 56.054379 0.148 57.069813 0.25 58.065041 6.069 58.068443 0.155 61.010483 0.125 65.038658 0.123 67.054123 1.419 68.049263 0.154 69.069778 0.698 71.072731 0.138 82.06501 1.013 83.072906 0.414 84.073997 0.172 84.080673 43.085999 84.08622 0.836 84.089836 0.635 84.092278 0.391 84.09581 0.186 97.088509 0.318 110.096367 1.916 112.112038 49.765999 112.119896 0.732 112.130249 0.478 112.135712 0.176 128.107071 0.479 130.122742 2.279 141.069992 0.202 151.054199 0.121 152.062225 15.265 152.073105 0.228 165.07019 17.416 166.078049 6.402 167.042679 0.165 167.052322 0.624 167.05928 0.416 167.085831 100.0 167.112488 0.652 167.11908 0.82 167.128693 0.284 167.137619 0.126 169.065125 0.9 173.52861 0.157 179.060944 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010135060 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135060 SCANS=5336 58.065216 0.577 81.051582 0.146 84.080864 1.447 112.112175 100.0 112.130516 0.671 112.136078 0.296 128.107071 0.357 130.122849 7.098 149.722061 0.132 167.052246 0.15 167.073792 0.365 167.085983 19.905001 173.530045 0.132 324.106598 0.396 324.196716 61.837002 END IONS BEGIN IONS TITLE=CCMSLIB00010135061 PEPMASS=153.052 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=MCE-DRUG NAME=8-azaguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2n[nH]nc2c(=O)[nH]1 INCHI=InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) INCHIAUX=LPXQRXLUHJKZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135061 SCANS=5337 42.033829 0.707 43.029034 8.949 43.983761 3.395 44.979309 19.412001 44.991562 0.668 45.987148 10.837 46.994934 47.334999 46.997429 1.563 48.002728 58.956001 48.00528 1.899 55.02898 8.003 55.934357 1.325 56.942219 0.472 57.044605 1.548 58.994873 1.695 60.986458 39.083 61.010593 70.841003 61.014774 0.933 61.994305 0.449 62.013962 0.89 62.018349 16.538 62.989777 15.186 63.997608 31.924999 64.001328 0.767 68.024139 5.928 69.008156 1.935 70.039795 7.177 72.936974 4.083 78.01342 0.571 78.996964 41.361 78.999184 0.58 79.021057 83.138 79.026047 1.487 79.029381 1.403 79.031891 0.779 80.024269 2.063 82.039795 2.939 87.906372 1.627 88.992622 0.381 90.947548 2.448 90.979195 0.887 97.000443 0.606 97.0075 100.0 97.014076 1.664 97.018578 1.076 97.050735 3.055 98.034813 1.377 99.011673 0.708 100.005669 1.857 101.013199 17.474001 101.514641 0.757 102.012955 0.443 102.92984 0.71 104.958496 0.714 104.99485 8.075 105.91703 0.749 108.019104 2.094 108.989777 1.443 109.010681 66.209999 109.017822 1.039 109.51207 2.711 110.018524 5.772 112.521233 1.186 114.003258 1.245 118.015999 67.519997 118.024071 0.953 118.517197 3.206 120.023621 1.158 120.518738 4.633 120.940445 1.574 120.989838 0.754 122.969109 2.151 123.00547 2.294 123.008064 67.839996 123.016579 0.729 123.509552 3.783 123.976891 2.654 125.045685 1.029 129.040771 3.058 131.014893 2.031 131.500824 0.63 132.013519 19.492001 132.514236 0.733 134.516235 4.39 135.927933 0.716 136.025391 6.168 137.02066 0.601 138.951538 0.607 139.000443 22.885 140.979721 5.878 141.016052 19.848 141.987488 6.968 149.714142 0.517 149.716171 0.826 150.951126 3.86 153.037186 0.584 153.051971 62.834999 154.035995 20.264 155.031296 0.525 157.011002 46.790001 158.013611 1.007 173.524292 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010135062 PEPMASS=153.052 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=MCE-DRUG NAME=8-azaguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2n[nH]nc2c(=O)[nH]1 INCHI=InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) INCHIAUX=LPXQRXLUHJKZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135062 SCANS=5338 42.033829 0.707 43.029022 8.949 43.983662 0.987 44.979252 19.412001 44.991493 0.668 45.98708 10.837 46.994904 47.334999 46.997429 1.563 48.00272 58.956001 48.00528 1.899 55.028957 8.003 55.93428 1.325 57.044605 1.548 58.994839 1.695 60.986351 5.578 61.010502 36.637001 61.014774 0.933 62.018326 16.538 62.989754 15.186 63.997581 31.924999 64.001328 0.767 68.024139 5.928 69.008156 1.935 70.039787 7.177 72.93692 4.083 78.01342 0.571 78.996887 31.561001 79.021042 83.138 79.026047 1.487 79.029381 1.403 79.031891 0.779 80.024292 2.063 82.039795 2.939 87.906372 1.627 90.947548 2.448 97.000443 0.606 97.007454 100.0 97.014076 1.664 97.018578 1.076 97.050713 3.055 98.034813 1.377 99.011612 0.708 100.005707 1.857 101.013184 17.474001 101.514641 0.757 104.994843 8.075 105.91703 0.749 108.019104 2.094 109.010651 66.209999 109.017822 1.039 109.511879 2.711 110.018509 5.772 112.521233 1.186 114.003258 1.245 118.015999 67.519997 118.024071 0.953 118.517197 3.206 120.023621 1.158 120.518738 4.633 120.940453 1.574 122.969131 2.151 123.008064 67.839996 123.016579 0.729 123.509552 3.783 125.045685 1.029 129.040771 3.058 131.014893 2.031 131.500824 0.63 132.013519 19.492001 132.514236 0.733 134.516235 4.39 135.927933 0.716 136.025391 6.168 137.02066 0.601 138.951538 0.607 139.000473 22.885 140.979767 5.878 141.016052 19.848 141.987564 2.247 150.951126 3.86 153.037186 0.584 153.051971 62.834999 154.035995 20.264 155.031296 0.525 157.011017 46.790001 158.013611 1.007 END IONS BEGIN IONS TITLE=CCMSLIB00010135063 PEPMASS=153.052 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=MCE-DRUG NAME=8-azaguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2n[nH]nc2c(=O)[nH]1 INCHI=InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) INCHIAUX=LPXQRXLUHJKZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135063 SCANS=5339 42.033859 0.766 43.029045 3.158 46.994984 1.555 48.002766 1.689 55.028988 2.033 57.044666 1.423 61.010517 20.871 62.018387 1.784 62.989822 2.509 63.997608 11.965 70.039833 4.59 79.021057 100.0 79.026039 1.788 79.029404 1.687 79.031891 0.937 80.024452 1.321 82.039764 0.913 97.007416 4.752 97.050682 3.387 98.034866 1.656 100.00602 1.408 101.01329 2.926 108.019135 0.861 109.010719 27.330999 109.511658 0.946 110.018555 6.943 112.521233 1.426 114.003258 1.498 118.016006 81.214996 118.024071 1.147 118.517365 3.856 120.518723 5.573 123.008163 81.598999 123.016579 0.877 123.509552 4.55 125.045799 1.238 129.040787 1.931 131.014893 2.443 131.500824 0.758 132.013535 23.445 132.514236 0.882 134.516235 5.28 136.025391 2.035 139.000748 2.042 141.016083 23.874001 150.951157 4.643 153.051987 75.579002 154.036011 11.016 157.011032 56.279999 158.014145 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010135064 PEPMASS=153.052 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=MCE-DRUG NAME=8-azaguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2n[nH]nc2c(=O)[nH]1 INCHI=InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) INCHIAUX=LPXQRXLUHJKZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135064 SCANS=5340 42.03376 0.707 43.029011 8.949 43.983662 0.987 44.979248 19.412001 44.991493 0.668 45.98708 10.837 46.9949 47.334999 46.997429 1.563 46.998596 1.189 48.00272 58.956001 48.00528 1.899 48.006546 1.384 55.02895 8.003 55.93428 1.325 58.994839 1.695 60.986324 5.578 61.010498 36.231998 61.015869 0.644 62.018326 16.538 62.989754 15.186 63.997585 14.165 68.024139 5.928 69.008156 1.935 70.039772 3.112 72.93692 4.083 78.996887 31.561001 79.021049 12.8 80.024216 1.41 82.039841 2.939 87.906372 1.627 90.947571 2.448 97.007462 100.0 97.013725 1.664 97.018578 1.076 99.011612 0.708 104.994865 8.075 105.91703 0.749 109.010574 0.709 120.023621 1.158 120.940559 1.574 122.969254 2.151 129.040909 1.38 135.927933 0.716 136.025665 2.1 138.951538 0.607 139.00061 2.935 140.979828 5.878 141.016129 1.524 141.987717 2.247 154.036133 8.716 157.011185 8.209 END IONS BEGIN IONS TITLE=CCMSLIB00010135065 PEPMASS=153.052 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=MCE-DRUG NAME=8-azaguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2n[nH]nc2c(=O)[nH]1 INCHI=InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) INCHIAUX=LPXQRXLUHJKZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135065 SCANS=5341 42.033886 0.707 43.02903 10.376 44.97929 2.415 45.98708 2.616 46.994904 10.936 48.002724 17.290001 55.028961 7.181 57.044556 2.338 60.986595 0.924 61.010498 55.334999 61.014019 1.409 61.015911 0.781 62.018318 10.959 62.989731 12.764 63.99757 48.216999 64.001328 1.159 70.039764 10.839 78.01342 0.862 78.996887 9.286 79.021019 92.856003 79.026054 1.929 79.029343 1.342 80.024254 3.116 82.039749 4.357 90.947449 0.895 97.000443 0.915 97.007416 33.660999 97.014961 0.994 97.050743 4.614 98.034737 1.575 100.005508 2.804 101.013168 26.392 101.514641 1.143 104.994766 3.708 108.019096 3.163 109.010628 100.0 109.017822 1.57 109.511948 4.095 110.018456 6.927 112.521225 1.088 118.015961 25.379999 118.516373 0.983 120.518776 2.354 120.940315 1.79 122.968689 0.859 123.007439 16.563999 125.045532 1.192 129.040695 4.619 132.013275 0.962 136.025299 9.316 137.02066 0.908 139.000427 34.564999 140.979614 3.144 141.016006 28.125 141.98735 2.449 150.951065 4.136 153.037186 0.882 153.05191 41.298 154.035919 30.605 155.031296 0.792 157.010956 59.722 158.012787 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010135076 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=MCE-DRUG NAME=isoproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010135076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135076 SCANS=5352 41.038658 3.317 42.033878 0.203 43.017902 0.18 43.04174 0.183 43.05431 3.195 44.049545 2.878 48.529957 0.198 50.015141 0.344 51.022968 11.498 52.030804 0.055 53.002224 0.064 53.013512 0.054 53.038612 2.377 55.017876 4.227 58.028858 0.063 58.065144 0.274 61.010548 0.356 63.022923 0.654 65.038574 0.66 67.017807 0.063 67.041634 0.486 67.054245 0.169 70.028801 0.057 77.038559 12.656 77.041138 0.115 78.033829 0.217 78.046402 0.246 79.01783 0.068 79.021027 0.139 79.054207 21.072001 79.05648 0.249 79.059029 0.126 79.062073 0.113 80.049469 0.444 81.033485 5.481 81.036331 0.058 81.057411 0.06 81.069962 0.055 82.065155 0.049 89.038567 2.544 91.041649 0.07 91.054207 1.165 94.065063 0.053 95.049126 13.026 95.052032 0.159 96.044395 0.221 97.007492 0.352 104.049431 0.11 105.033501 0.255 105.044724 2.077 105.057312 0.13 106.065147 10.321 106.069397 0.084 107.044609 0.237 107.049133 50.662998 107.05304 0.396 107.056496 0.389 107.062225 0.363 107.065895 0.256 109.010803 0.08 109.028435 4.699 110.036255 0.231 110.06002 0.056 115.054298 0.034 116.049538 0.491 116.062111 0.079 117.033516 0.437 117.05732 0.164 118.016052 0.053 118.065208 0.059 119.049149 0.659 120.044243 0.049 121.064659 0.095 123.044083 1.213 124.075783 0.099 125.059776 0.387 131.085663 0.249 133.052246 0.16 134.060074 9.772 134.062363 0.068 134.066177 0.075 135.038055 0.174 135.044113 29.113001 135.046249 0.207 135.050171 0.228 135.053635 0.052 135.067917 0.122 137.059875 0.466 144.05574 0.125 145.039749 0.064 147.026627 0.399 147.044083 0.982 149.71553 0.176 149.717789 0.073 151.062927 0.355 152.059036 0.072 152.061325 0.061 152.0634 0.259 152.070694 46.776001 152.077927 0.4 152.080261 0.117 152.084213 0.051 152.093262 0.121 152.099701 0.2 157.011047 0.111 159.02652 0.208 159.080551 0.455 160.034424 0.497 170.917557 0.141 173.024475 0.106 173.522751 0.065 173.525696 0.069 177.091415 0.647 182.029449 1.058 182.530075 0.128 188.927917 0.095 194.064072 0.142 194.076141 0.37 194.084747 0.26 194.095657 0.063 194.098267 0.047 194.101028 0.152 194.104401 0.236 194.107147 0.562 194.109497 0.479 194.117844 100.0 194.128143 0.798 194.13147 0.237 194.133957 0.078 194.137222 0.103 194.142838 0.046 194.151306 0.274 194.15976 0.404 194.17128 0.123 212.128754 2.384 217.014954 0.694 END IONS BEGIN IONS TITLE=CCMSLIB00010135077 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=MCE-DRUG NAME=isoproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010135077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135077 SCANS=5353 41.038548 2.486 42.033756 0.219 43.054214 2.442 44.049438 2.533 48.527828 0.175 48.530525 0.2 53.038486 0.501 55.017796 0.337 58.065029 0.397 61.010479 0.656 65.038582 0.182 77.038452 0.985 79.020981 0.256 79.05407 13.56 79.05928 0.233 79.062073 0.208 81.03334 2.932 89.038475 0.772 91.054123 0.971 95.049004 5.418 97.007492 0.649 105.044655 1.131 106.065048 9.825 107.049034 52.272999 107.056572 0.718 107.062225 0.67 107.065895 0.472 109.028343 4.406 116.049644 0.269 117.03347 0.268 119.049141 0.379 121.064659 0.176 123.044014 0.595 134.060043 7.877 135.044113 6.259 137.059845 0.503 147.026764 0.736 147.044144 1.209 152.070679 44.974998 152.093262 0.223 152.099701 0.37 157.011047 0.205 159.02652 0.384 159.080353 0.464 160.03447 0.916 170.917557 0.26 173.024475 0.196 177.091461 0.656 182.02948 1.952 182.530075 0.236 188.927917 0.176 194.064072 0.261 194.076141 0.683 194.084747 0.479 194.11795 100.0 194.151306 0.506 194.15976 0.746 194.17128 0.227 212.128754 4.4 217.014999 1.282 END IONS BEGIN IONS TITLE=CCMSLIB00010135078 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=MCE-DRUG NAME=isoproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010135078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135078 SCANS=5354 41.038548 4.756 42.033756 0.42 43.054199 4.671 44.049435 4.845 53.038486 0.959 55.017796 0.644 61.010479 1.255 65.038582 0.349 77.038452 1.883 79.05407 25.941 79.05928 0.445 79.062073 0.398 81.03334 5.608 89.038475 1.477 91.054123 1.857 95.049004 10.365 97.007492 1.241 105.044655 2.163 106.065048 18.796 107.049034 100.0 107.056572 1.374 107.062225 1.282 107.065895 0.903 109.028343 8.429 116.049644 0.515 117.03347 0.513 119.049141 0.726 123.044014 1.138 134.060043 15.07 135.044083 11.221 147.044037 0.403 152.07074 2.877 157.011047 0.393 END IONS BEGIN IONS TITLE=CCMSLIB00010135079 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=MCE-DRUG NAME=isoproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010135079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135079 SCANS=5355 48.527828 0.175 48.530525 0.2 58.064987 0.232 107.04937 0.286 135.044098 1.874 137.060013 0.217 147.026932 0.215 147.044174 1.209 152.070663 22.097 159.080338 0.333 160.034332 0.878 170.917847 0.219 173.024475 0.196 177.091385 0.396 182.02948 1.952 182.530075 0.236 194.064072 0.261 194.076096 0.683 194.084763 0.479 194.117935 100.0 194.151337 0.506 194.159805 0.746 194.171127 0.227 212.128738 4.4 217.015091 1.282 END IONS BEGIN IONS TITLE=CCMSLIB00010135080 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=MCE-DRUG NAME=isoproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(O)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010135080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135080 SCANS=5356 43.05442 0.217 44.049488 0.244 58.065056 0.492 79.020981 0.317 106.065132 0.552 107.049088 1.762 121.064659 0.218 134.060013 0.904 135.044144 7.755 137.059769 0.624 147.026718 0.913 147.044128 0.842 152.070679 55.724998 152.093262 0.276 152.099701 0.458 159.02652 0.475 159.080368 0.575 160.034607 1.135 170.917313 0.322 177.091507 0.813 182.029495 1.498 188.927917 0.218 194.076202 0.663 194.084732 0.547 194.117981 100.0 194.151276 0.55 194.159714 0.655 194.171463 0.229 212.12883 1.087 217.014847 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00010135086 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135086 SCANS=5362 42.033894 0.507 45.020611 0.255 50.015156 0.406 51.022964 7.056 53.002216 0.288 55.017857 0.617 56.04948 0.606 57.013538 0.462 57.02224 0.269 58.028755 10.616 58.065132 0.878 63.02293 0.417 64.018173 0.426 65.038551 4.107 66.033821 0.307 67.029083 1.132 74.015091 1.203 75.022903 54.442001 75.025375 0.364 76.018173 0.367 76.030708 0.489 77.025955 0.632 77.038551 1.054 78.033813 1.454 79.041649 0.41 83.029106 0.707 88.018173 1.095 90.033821 0.99 91.041664 0.35 91.054199 16.013 92.036797 0.246 92.049461 2.534 93.033455 0.286 95.029144 1.512 95.049126 1.283 96.044395 0.583 100.018204 0.887 101.026016 0.318 101.038551 7.665 102.033813 1.696 103.029083 0.624 103.041641 1.322 103.054199 2.765 104.036858 0.717 104.049461 3.015 105.044716 4.225 106.028687 0.319 106.052567 0.336 107.029144 0.481 109.0448 0.929 110.060005 0.271 113.026085 0.274 113.039696 4.959 114.033852 0.637 115.029045 0.885 115.054245 0.395 116.036896 0.58 117.044739 1.395 117.057327 0.272 118.039978 0.606 118.052513 1.625 118.065094 0.41 119.049126 24.724001 119.051727 0.256 119.060356 3.707 120.037018 0.912 120.04438 1.322 121.039742 0.581 121.044785 60.942001 121.047104 0.53 121.049858 0.527 123.035255 3.508 123.06044 1.292 127.029053 0.894 128.03688 1.451 128.049454 1.041 129.044708 27.816 129.046844 0.432 130.039978 1.971 130.052567 0.607 131.047791 1.182 131.060394 1.958 132.055664 1.946 133.039597 0.553 133.044815 6.51 133.063461 0.36 134.040039 0.623 135.055344 0.651 136.05571 1.285 139.029083 0.601 140.03685 0.771 141.032166 1.141 141.044815 0.964 142.039993 1.475 143.047913 1.142 144.055634 2.667 145.039581 0.335 145.050903 0.873 145.063492 0.849 146.071259 3.894 147.047867 0.62 147.055298 3.195 148.063232 0.636 149.032715 0.257 149.039764 51.605999 149.046722 0.407 149.703873 0.4 149.712189 0.575 149.715317 1.594 149.717804 1.123 149.720367 0.32 149.728333 0.263 150.035019 1.4 151.055389 5.424 152.087173 0.394 154.039978 4.334 155.047821 1.123 155.060486 0.519 156.055618 14.518 157.039703 0.348 157.050934 0.641 157.063507 1.17 158.047653 0.281 158.058731 8.335 158.071243 0.47 159.042831 0.276 159.066589 0.413 160.050568 2.746 161.063583 0.291 162.071381 17.402 163.061539 1.74 164.05072 2.714 165.058578 5.53 166.040131 0.409 167.035324 0.288 168.043198 3.363 169.05101 0.584 171.066635 1.206 172.050659 2.049 172.074509 5.616 173.058334 1.317 173.082352 31.950001 173.516571 0.681 173.52298 0.957 173.525192 0.936 173.529205 0.703 174.066391 2.295 175.061493 0.392 176.082016 0.662 180.072678 0.624 180.082108 100.0 180.091354 0.761 180.093719 0.259 181.051102 0.365 182.058853 2.926 183.066696 28.646999 183.071533 0.254 184.05072 2.381 184.061874 0.781 185.045944 0.331 185.058517 1.299 185.082382 0.42 186.066315 1.634 187.061584 3.308 188.069366 0.858 189.077209 0.336 194.035324 0.283 199.06163 2.135 200.069504 8.477 200.093246 17.250999 201.077286 7.976 210.077637 4.987 211.061676 6.844 211.085159 0.289 212.056793 1.493 213.064758 3.081 227.080246 0.358 228.074829 0.73 228.088303 99.934998 228.098526 0.402 228.101624 0.512 229.072327 0.491 407.163513 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010135087 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135087 SCANS=5363 58.028862 0.927 91.05426 3.029 119.049225 2.619 121.044823 54.664001 129.04483 6.089 144.055527 1.231 146.071121 2.451 147.055313 1.095 149.039825 71.635002 149.714691 2.67 151.055313 1.695 156.055695 7.03 158.058487 1.768 160.050644 2.021 162.071152 4.599 163.061478 1.078 172.050629 2.801 172.074844 2.066 173.057068 0.916 173.082458 37.971001 173.516571 1.141 173.522324 1.603 173.525146 1.555 173.529205 1.178 174.066422 3.231 180.082184 81.156998 182.058624 1.243 183.066757 39.993999 184.050827 2.385 185.058365 1.009 186.066254 1.195 187.061569 5.542 199.061646 3.577 200.069763 10.033 200.093323 28.902 201.077347 10.759 210.077682 8.069 211.061844 6.386 212.056564 1.74 213.064728 4.057 228.08844 100.0 407.163513 34.368 END IONS BEGIN IONS TITLE=CCMSLIB00010135088 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135088 SCANS=5364 58.028862 1.329 91.05426 4.344 119.049225 3.756 121.04483 78.390999 129.04483 8.732 144.055527 1.766 146.071121 3.515 147.055313 1.57 149.03978 100.0 151.055313 2.431 156.055695 10.082 158.058487 2.535 160.050644 2.898 162.071152 6.595 163.061478 1.546 172.050629 4.016 172.074844 2.963 173.057068 1.314 173.082428 54.452999 173.522324 2.299 173.525146 2.23 174.066422 4.633 180.082153 44.153999 182.058624 1.782 183.066757 57.353001 184.050827 3.42 185.058365 1.448 186.066254 1.714 187.061539 7.948 199.06163 5.13 200.069595 14.388 200.093262 22.921 201.077225 15.429 210.077713 11.572 211.06189 7.711 212.056564 2.495 213.064728 5.818 228.088364 33.566002 END IONS BEGIN IONS TITLE=CCMSLIB00010135089 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135089 SCANS=5365 121.044632 1.539 149.039841 71.635002 173.083527 0.96 173.529205 1.178 180.082153 81.156998 183.066833 2.352 187.061707 1.236 199.061661 1.728 200.070251 3.535 200.093307 28.902 201.077881 2.522 210.077591 3.313 211.061813 6.386 228.088425 100.0 407.162628 8.103 END IONS BEGIN IONS TITLE=CCMSLIB00010135090 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135090 SCANS=5366 149.039871 50.542 149.714691 6.159 173.516571 2.632 180.08226 79.580002 200.093597 12.751 211.061829 2.262 228.088516 100.0 407.163696 79.269997 END IONS BEGIN IONS TITLE=CCMSLIB00010135091 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135091 SCANS=5367 58.028862 1.329 91.05426 4.344 119.049225 3.756 121.044846 78.390999 129.04483 8.732 144.055527 1.766 146.071121 3.515 147.055313 1.57 149.03978 100.0 151.055313 2.431 156.055695 10.082 158.058487 2.535 160.050644 2.898 162.071152 6.595 163.061478 1.546 172.050629 4.016 172.074844 2.963 173.057068 1.314 173.082428 54.452999 173.522324 2.299 174.066422 4.633 180.082153 44.153999 182.058624 1.782 183.066757 57.353001 184.050827 3.42 185.058365 1.448 186.066254 1.714 187.061539 7.948 199.06163 5.13 200.069595 14.388 200.093262 22.921 201.077225 15.429 210.077713 11.572 211.06189 7.711 212.056564 2.495 213.064728 5.818 228.088379 33.566002 END IONS BEGIN IONS TITLE=CCMSLIB00010135092 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135092 SCANS=5368 121.044632 1.539 149.039856 71.635002 173.083527 0.96 173.529205 1.178 180.082169 81.156998 183.066833 2.352 187.061707 1.236 199.061661 1.728 200.070251 3.535 200.093323 28.902 201.077881 2.522 210.077591 3.313 211.061813 6.386 228.088409 100.0 407.162628 8.103 END IONS BEGIN IONS TITLE=CCMSLIB00010135093 PEPMASS=407.163 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=MCE-DRUG NAME=Lorlatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Oc2c(N)ncc(c2)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 INCHIAUX=IIXWYSCJSQVBQM-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135093 SCANS=5369 149.039886 50.542 173.517456 2.632 180.08226 79.580002 200.093597 12.751 211.061829 2.262 228.088531 100.0 407.163605 79.269997 END IONS BEGIN IONS TITLE=CCMSLIB00010135094 PEPMASS=419.223 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=MCE-DRUG NAME=FLUOROMETHOLONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 INCHIAUX=YRFXGQHBPBMFHW-SBTZIJSASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135094 SCANS=5370 43.017799 16.924999 55.054237 2.954 65.038589 5.512 67.054184 2.381 77.038628 1.832 79.054146 9.156 81.069771 6.333 91.054169 17.931 93.069801 5.425 95.049065 3.964 95.085251 8.032 102.046432 1.81 105.069763 14.793 106.065094 1.987 107.04908 13.645 107.085403 12.106 115.054245 14.258 117.070038 4.643 119.08548 8.659 121.064674 15.288 123.080017 6.477 128.061996 3.778 129.069885 4.182 131.085556 3.007 133.101028 4.659 134.060028 2.665 135.0439 7.544 135.080307 32.311001 141.069916 8.384 142.077774 11.496 143.085358 5.154 145.064774 3.995 145.101074 4.908 146.072571 4.795 147.080582 4.909 149.707382 6.269 149.713593 4.576 149.716476 12.904 149.722855 7.978 149.732773 1.953 152.070541 9.944 155.085464 3.248 157.101303 7.933 158.072632 4.294 159.08046 8.379 161.096024 22.806 165.070007 3.548 166.077621 2.01 167.085617 2.452 170.072601 3.155 171.08049 3.634 173.096313 5.633 173.524078 6.498 173.527161 6.431 173.530655 4.874 179.085617 3.58 181.101379 2.789 183.080658 2.791 184.088287 1.923 185.096085 20.033001 187.111847 2.28 189.070129 6.491 191.085556 3.673 193.101334 2.791 194.0728 2.849 194.117462 31.65 195.080582 6.903 196.088272 2.3 199.111938 8.081 202.078232 2.299 204.093628 2.477 205.101349 2.505 207.080688 4.318 207.117081 2.171 208.088455 9.912 208.096466 8.248 209.096802 6.696 210.10408 4.449 211.111801 2.851 212.128006 15.005 213.070145 7.881 213.127289 2.65 215.08577 13.812 216.093506 1.925 217.101395 2.484 218.072906 1.693 219.080536 2.104 219.117142 2.914 221.096664 5.511 222.104034 9.542 223.111954 8.89 231.117081 2.121 234.104263 4.33 235.112244 7.518 236.120056 1.991 237.127548 29.841999 247.148376 5.321 249.12764 18.427999 250.135422 2.918 251.143097 4.399 259.111877 3.718 263.14325 4.328 264.150787 5.43 273.127686 1.925 274.135559 2.145 278.166901 2.403 279.174652 100.0 288.150757 2.386 297.18512 6.058 303.17514 5.924 321.185028 42.460999 339.195587 10.119 END IONS BEGIN IONS TITLE=CCMSLIB00010135095 PEPMASS=419.223 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=MCE-DRUG NAME=FLUOROMETHOLONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 INCHIAUX=YRFXGQHBPBMFHW-SBTZIJSASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135095 SCANS=5371 43.017769 16.924999 79.054077 5.821 81.069733 6.333 91.053993 7.647 93.069794 4.893 95.085251 8.032 105.069687 12.422 107.048973 5.515 107.085358 12.106 117.070129 4.643 119.085495 8.659 121.064644 15.288 123.080017 6.477 133.100922 3.886 135.04361 3.825 135.080231 32.311001 142.077972 4.061 143.085251 5.154 145.101013 4.908 147.080582 4.909 149.70755 6.269 149.7229 7.978 152.070526 7.656 157.101532 5.592 159.08046 8.379 161.095963 22.806 173.096436 4.578 173.523819 6.269 173.527161 6.431 173.530655 4.874 185.095978 13.882 194.117096 7.426 199.112259 4.758 208.096466 8.248 209.097519 6.073 212.128006 15.005 222.103699 5.926 235.1129 3.778 237.127594 18.556999 249.127869 6.649 263.143311 4.328 279.174683 100.0 297.18512 6.058 303.175415 5.924 321.185181 32.536999 339.195587 10.119 END IONS BEGIN IONS TITLE=CCMSLIB00010135096 PEPMASS=419.223 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=MCE-DRUG NAME=FLUOROMETHOLONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 INCHIAUX=YRFXGQHBPBMFHW-SBTZIJSASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135096 SCANS=5372 43.017769 52.381001 79.054077 18.016001 81.069733 19.599001 91.053993 23.667 93.069794 15.144 95.085342 24.858999 105.069687 38.445 107.048973 17.07 107.085358 37.469002 117.070129 14.37 119.085495 26.798 121.064644 47.316002 133.100922 12.026 135.04361 11.837 135.080399 100.0 142.077972 12.568 143.085251 15.952 145.101013 15.191 147.080582 15.193 152.070526 23.695 157.101532 17.306999 159.08046 25.931 161.096115 70.582001 173.096436 14.169 173.523819 19.400999 185.096313 42.964001 209.097519 18.796 222.103699 18.341 235.1129 11.693 237.128113 27.907 249.127869 20.579 263.143311 13.396 279.1763 18.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010135097 PEPMASS=419.223 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=MCE-DRUG NAME=FLUOROMETHOLONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 INCHIAUX=YRFXGQHBPBMFHW-SBTZIJSASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135097 SCANS=5373 95.085159 5.772 123.079834 5.306 135.079895 11.408 161.095398 4.926 173.530655 4.874 185.095367 6.738 194.117081 4.475 208.096558 8.248 212.12793 15.005 237.127396 8.843 279.174591 100.0 297.184998 5.755 303.174713 5.363 321.184967 32.536999 339.195251 10.119 END IONS BEGIN IONS TITLE=CCMSLIB00010135098 PEPMASS=419.223 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=MCE-DRUG NAME=FLUOROMETHOLONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 INCHIAUX=YRFXGQHBPBMFHW-SBTZIJSASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135098 SCANS=5374 95.085197 5.845 123.080162 7.642 135.080093 14.926 149.70755 7.397 149.7229 9.413 161.09584 8.276 173.527161 7.588 185.095947 15.983 194.117111 8.762 199.112259 5.614 208.096329 6.954 212.128143 11.381 237.127426 21.895 279.174683 100.0 297.185211 7.147 303.176056 6.989 321.185425 31.965 339.196472 4.666 END IONS BEGIN IONS TITLE=CCMSLIB00010135104 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135104 SCANS=5380 55.795753 0.943 63.02293 0.928 65.038544 8.117 78.033836 0.492 79.021065 1.309 80.049408 0.903 81.033554 0.689 89.038506 0.53 90.033798 10.724 90.046394 0.98 92.049438 3.374 93.057213 2.842 104.049454 1.77 106.02874 1.361 106.06498 0.436 108.044304 0.696 109.0522 1.799 110.059906 0.573 116.049438 0.927 117.057281 3.773 118.041389 0.48 118.065094 0.608 127.041611 0.708 128.049408 0.72 130.065033 0.44 132.044373 4.886 133.052231 1.402 134.023651 1.329 134.060028 1.51 143.036545 0.724 144.044388 3.333 145.052216 9.927 146.060074 0.934 148.039337 0.426 149.047012 0.833 149.7005 0.424 149.708527 0.799 149.714081 2.432 149.71608 2.992 149.723587 0.874 156.044373 0.932 159.067932 0.485 160.039322 2.465 161.047134 2.476 162.054993 5.702 171.031586 0.456 172.039413 3.328 173.047256 26.43 173.521454 1.099 173.523926 1.987 173.526749 1.959 173.530792 1.106 174.055115 1.149 176.070602 1.771 177.04245 0.567 178.065125 0.735 180.080902 1.192 182.06015 0.735 183.068008 0.475 187.062637 5.601 188.034317 1.685 189.042084 3.872 189.078476 4.61 190.049911 15.842 190.065247 0.914 191.073059 1.422 192.068253 0.657 193.076157 0.602 194.060165 0.475 195.09169 0.851 196.075897 0.469 198.055481 0.454 204.065735 0.519 205.037064 0.66 205.076187 1.581 206.060211 2.2 206.084106 0.497 207.068069 1.667 207.091965 0.678 208.063339 0.595 208.075943 1.631 209.083755 1.609 219.052658 0.881 219.068146 0.723 220.075943 0.569 221.071213 4.435 222.079025 1.002 223.086914 1.231 224.058105 0.5 224.094742 1.239 225.102478 0.754 232.06337 0.578 233.071228 2.429 234.055038 0.465 234.078949 0.995 235.062851 0.839 235.086853 2.055 236.070831 1.461 236.094742 0.951 237.066238 0.713 245.071213 0.706 246.079025 0.605 248.058243 1.699 249.066055 4.596 250.073883 4.169 250.086182 0.625 251.081711 3.289 252.089203 1.093 253.097275 5.915 260.058197 0.719 261.06601 4.642 262.073761 4.205 263.081604 2.681 264.065491 0.659 264.089325 1.193 264.092224 0.925 265.072906 1.111 266.082275 1.245 277.061127 4.29 278.068909 3.524 279.076752 24.02 280.084412 0.837 280.096802 2.444 281.09259 25.051001 281.105072 2.091 282.100372 2.34 289.061035 1.377 290.068848 0.631 291.076782 4.294 292.084106 1.239 295.108276 0.521 297.123779 37.112999 305.055908 1.2 307.060883 0.44 307.071533 58.0 307.108124 9.358 308.079376 14.083 320.07959 3.233 323.067017 1.299 323.102814 100.0 323.124969 0.674 323.136444 1.312 347.10083 1.155 347.139679 3.179 375.098053 2.208 391.129822 4.705 502.177002 43.18 END IONS BEGIN IONS TITLE=CCMSLIB00010135105 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135105 SCANS=5381 55.795753 1.133 79.021065 1.572 93.057045 1.889 173.523865 2.196 173.5271 2.354 173.530792 1.33 176.070602 2.128 187.062637 6.73 189.042007 2.47 189.078369 5.184 190.049683 5.947 219.052658 1.059 252.088989 1.314 253.097229 2.707 263.08139 1.539 264.092224 1.112 265.072632 1.335 266.082275 1.495 278.069031 1.383 279.077026 6.574 280.096008 1.425 281.093719 10.25 282.100739 2.812 291.07785 1.364 292.083313 1.488 297.123932 31.4 307.071655 15.625 307.108948 8.474 308.079803 9.446 320.07959 3.885 323.067017 1.561 323.103058 100.0 323.136444 1.577 347.10083 1.388 347.139679 3.82 375.098053 2.654 391.129822 5.654 502.177002 51.887001 END IONS BEGIN IONS TITLE=CCMSLIB00010135106 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135106 SCANS=5382 93.057045 1.889 173.523865 2.196 173.52684 2.354 173.530792 1.33 176.070602 2.128 187.062637 6.73 189.042007 2.47 189.078369 5.184 190.049683 5.947 219.052658 1.059 252.088989 1.314 253.097229 2.707 263.08139 1.539 264.092224 1.112 265.072632 1.335 266.082275 1.495 278.069031 1.383 279.077026 6.574 280.096008 1.425 281.093719 10.25 282.100739 2.812 291.07785 1.364 292.083313 1.488 297.123932 31.4 307.071655 15.625 307.108948 8.474 308.079803 9.446 320.07959 3.885 323.067017 1.561 323.103058 100.0 323.136444 1.577 347.10083 1.388 347.139679 3.82 375.098053 2.654 391.129822 5.654 END IONS BEGIN IONS TITLE=CCMSLIB00010135107 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135107 SCANS=5383 55.795753 2.184 79.021065 3.03 173.527405 4.076 502.177002 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135108 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135108 SCANS=5384 93.056602 2.017 173.530792 1.42 176.069916 2.272 187.06218 7.186 189.041336 2.637 189.077835 5.536 190.049194 6.35 219.052658 1.131 252.088928 1.403 253.096619 2.322 263.08078 1.519 278.068848 1.171 279.076324 6.293 280.095673 1.522 281.092926 10.944 282.100281 3.003 292.082336 1.379 297.123383 31.596001 307.071136 16.684 307.10849 8.487 308.079071 8.914 320.079132 4.134 323.102539 100.0 347.098297 1.119 347.138794 4.079 375.098724 2.477 391.129272 5.075 END IONS BEGIN IONS TITLE=CCMSLIB00010135109 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135109 SCANS=5385 55.795753 2.184 79.021065 3.03 173.527405 4.076 502.177155 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135110 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135110 SCANS=5386 41.038662 1.46 44.979439 0.194 50.015167 1.183 51.02298 27.448 53.00222 0.217 53.038609 1.33 55.017879 0.922 57.934856 0.181 58.932686 0.488 59.940514 0.568 61.010654 0.505 63.022984 0.555 65.038567 29.488001 65.041206 0.143 66.04641 0.31 67.054222 2.131 68.997025 1.949 74.015106 2.241 75.022942 17.365999 76.030762 0.911 77.00222 0.145 77.033684 0.229 77.038559 20.415001 77.040558 0.372 78.046417 0.521 79.021164 3.893 84.959686 0.372 86.015083 0.278 87.022957 0.75 89.03862 0.446 91.054237 0.833 93.033485 4.788 94.041321 0.275 95.049126 66.189003 95.052139 0.711 95.055321 0.481 98.015137 1.758 99.022957 0.708 100.030792 0.486 101.038597 2.864 102.046425 1.363 102.904732 0.326 102.914757 0.19 103.054207 35.964001 103.05735 0.316 103.912537 0.513 105.033531 2.1 105.044731 4.391 109.007217 0.22 110.015167 0.414 111.022972 0.529 111.044083 5.243 113.038681 0.358 115.054298 0.901 119.049171 1.592 121.007271 0.234 121.018379 0.189 121.023415 0.233 121.028465 35.196999 121.033478 0.14 121.039406 1.947 122.015144 0.862 123.022949 0.455 123.938934 0.421 124.030815 0.275 125.038597 0.471 126.046448 1.944 128.062073 0.583 129.027771 0.22 129.033493 38.754002 129.039078 0.32 129.044708 1.925 134.015121 0.143 137.038727 0.222 137.954208 1.558 139.039108 1.745 139.054306 0.802 145.06485 0.148 149.713913 0.195 149.716202 0.515 150.046494 0.916 151.054291 0.803 152.062134 8.052 152.065872 0.158 153.069855 0.448 155.964905 1.956 163.054321 0.145 165.070099 2.787 166.077911 1.029 167.085892 3.139 169.064972 1.738 173.523346 0.285 174.046646 0.175 176.062286 5.73 177.070129 5.124 178.077927 30.166 178.086929 0.167 179.060562 0.211 179.0858 0.519 181.065186 0.311 187.954453 0.314 195.079834 0.291 199.954773 1.178 223.024185 0.649 223.034409 0.522 223.075745 100.0 223.100708 0.295 223.126587 0.743 END IONS BEGIN IONS TITLE=CCMSLIB00010135111 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135111 SCANS=5387 51.022938 2.275 53.038574 1.33 59.940514 0.568 61.010654 0.505 65.038544 9.196 68.997025 1.949 77.033684 0.229 77.038536 4.757 79.021164 3.893 84.959625 0.372 93.033463 4.788 95.049095 27.783001 95.055321 0.481 102.046539 0.377 103.054207 13.592 105.033531 2.1 105.044731 4.391 111.044075 5.243 121.018379 0.189 121.028435 12.413 121.038872 0.898 123.938934 0.421 129.033554 10.533 137.954208 1.558 139.039108 1.745 152.06221 3.894 153.069855 0.448 155.964905 1.956 165.070099 2.787 166.077911 1.029 167.085892 3.139 169.06488 0.434 173.522858 0.282 176.062408 0.696 177.070267 0.732 178.078079 5.773 181.065216 0.187 187.954453 0.314 195.079834 0.291 199.954773 1.178 223.024185 0.649 223.034409 0.522 223.075745 100.0 223.100708 0.295 223.126587 0.743 END IONS BEGIN IONS TITLE=CCMSLIB00010135112 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135112 SCANS=5388 51.022938 8.188 53.038574 4.789 59.940514 2.044 61.010654 1.818 65.038544 33.101002 68.997025 7.016 77.033684 0.823 77.038536 17.122999 79.021164 14.011 84.959625 1.337 93.033463 17.235001 95.049095 100.0 95.055321 1.73 102.046539 1.357 103.054207 48.921001 105.033531 7.559 105.044731 15.805 111.044075 18.871 121.018379 0.681 121.028435 44.679001 121.038872 3.233 123.938934 1.516 129.033554 37.911999 139.039108 6.282 152.06221 14.016 153.069855 1.612 165.070099 10.032 166.077911 3.704 167.085892 11.299 169.06488 1.562 173.522858 1.017 176.062408 2.507 177.070267 2.635 178.078079 20.778 181.065216 0.672 195.079834 1.048 223.076019 41.323002 223.100708 1.063 END IONS BEGIN IONS TITLE=CCMSLIB00010135113 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135113 SCANS=5389 137.954208 1.558 155.964905 1.956 187.954453 0.314 199.954773 1.178 223.024185 0.649 223.034409 0.522 223.075714 100.0 223.126587 0.743 END IONS BEGIN IONS TITLE=CCMSLIB00010135114 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135114 SCANS=5390 51.023079 7.526 53.038738 4.789 59.940586 2.044 61.010788 1.187 65.038689 33.101002 68.997192 7.016 77.038696 17.122999 79.021317 14.011 84.959831 1.337 93.03363 17.235001 95.049286 100.0 103.054367 48.921001 105.033699 7.559 105.044899 14.702 111.04425 16.440001 121.028641 44.679001 121.038925 2.592 123.938988 1.516 129.033752 36.867001 139.039291 5.467 152.062347 14.016 153.070175 0.992 165.070267 10.032 166.078171 3.465 167.085953 11.299 173.523254 1.017 176.062668 2.507 177.07048 2.509 178.078262 20.778 223.07605 41.323002 END IONS BEGIN IONS TITLE=CCMSLIB00010135115 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=MCE-DRUG NAME=FLAVONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135115 SCANS=5391 137.95401 0.916 155.964996 0.404 223.024078 0.737 223.033844 0.36 223.075653 100.0 223.126617 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010135116 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135116 SCANS=5392 42.033928 0.165 43.029148 10.478 44.049561 0.702 51.02298 0.414 53.002247 0.74 53.038601 0.12 55.029102 28.004999 55.054253 3.588 57.06982 0.391 63.022953 0.199 64.030731 0.16 65.038582 1.161 68.024292 0.325 68.049469 0.261 68.994652 2.957 70.065018 1.605 71.029144 0.333 72.055634 0.581 72.080711 37.717999 72.08416 0.356 74.015114 0.305 75.022919 12.086 83.029144 0.402 88.075645 0.348 90.033852 0.533 92.025681 1.145 92.049477 2.085 93.033508 0.907 93.057304 2.108 95.029167 5.012 97.06913 0.232 97.075989 22.179001 106.086212 0.575 108.044395 0.125 110.0401 0.333 110.060051 0.765 111.044052 0.5 113.03746 0.132 113.039719 10.863 113.042091 0.125 114.083763 0.295 114.097839 0.507 114.102562 100.0 114.106552 1.192 114.109489 0.96 114.116684 0.31 114.121391 0.477 117.044739 0.422 118.052574 0.27 121.039665 0.264 123.035316 7.509 132.055649 0.145 133.025986 0.41 134.047653 0.155 135.055359 0.155 139.097839 0.958 149.020966 0.77 149.707047 0.253 149.713394 0.302 149.715912 0.536 149.721069 0.291 149.729111 0.192 173.521698 0.163 173.524261 0.338 173.526398 0.189 173.530487 0.222 176.031952 3.459 178.047562 14.505 179.031647 1.33 189.027191 2.466 201.027161 0.251 203.022629 0.23 203.031662 0.23 203.042862 30.931 203.053955 0.188 220.056885 0.266 220.06958 38.687 220.082138 0.253 220.094635 0.254 228.038193 0.89 245.06485 2.694 257.089935 1.273 299.111725 0.714 316.138519 30.849001 316.321411 1.781 END IONS BEGIN IONS TITLE=CCMSLIB00010135117 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135117 SCANS=5393 43.029049 2.087 55.029018 10.825 55.05418 1.96 57.06982 0.75 70.065018 3.078 72.080643 47.076 72.085236 0.588 88.075645 0.667 92.049515 0.779 97.06913 0.445 97.075912 36.615002 106.086212 1.102 114.083763 0.567 114.102501 100.0 114.109787 1.841 114.116684 0.595 114.121391 0.915 123.035614 0.545 139.097839 1.837 173.523483 0.645 173.530487 0.426 176.031982 2.052 178.047668 7.485 189.027222 0.738 203.022629 0.442 203.04306 22.396 220.069748 31.732 220.094635 0.487 228.038254 1.706 245.065186 2.606 257.089935 2.442 299.111725 1.369 316.138519 59.162998 316.321411 3.416 END IONS BEGIN IONS TITLE=CCMSLIB00010135118 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135118 SCANS=5394 43.029049 4.432 55.029018 22.993999 55.05418 4.164 57.06982 1.592 70.064995 6.539 72.080635 100.0 72.085236 1.25 88.075645 1.417 92.049515 1.655 97.06913 0.945 97.075905 77.778 114.102478 88.218002 114.110115 1.358 123.035614 1.157 139.097809 2.102 173.522995 1.146 173.530487 0.905 176.031982 4.36 178.047684 15.901 189.027222 1.567 203.022629 0.938 203.04306 47.575001 220.06987 7.691 228.038254 3.624 245.065231 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010135119 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135119 SCANS=5395 70.065163 0.492 72.080635 10.603 97.075905 12.066 106.086212 1.102 114.083763 0.567 114.10247 100.0 114.109673 1.841 114.116684 0.595 114.121391 0.915 139.0979 1.837 173.52388 0.645 178.047577 0.998 203.043045 2.491 220.069794 31.732 245.065308 2.606 257.089935 2.442 299.112061 1.369 316.138947 15.162 316.321472 2.249 END IONS BEGIN IONS TITLE=CCMSLIB00010135120 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135120 SCANS=5396 72.080727 5.804 97.076019 4.696 114.102577 85.418999 139.097763 1.649 220.069626 27.577 220.094635 0.823 245.064804 1.651 257.089935 3.923 299.111267 1.74 316.138397 100.0 316.321381 5.775 END IONS BEGIN IONS TITLE=CCMSLIB00010135121 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135121 SCANS=5397 43.029072 4.432 55.029034 22.993999 55.05418 4.164 57.06982 1.592 70.065002 6.539 72.08065 100.0 72.085236 1.25 88.075645 1.417 92.049515 1.655 97.07592 77.778 114.102493 88.218002 114.110115 1.358 123.035614 1.157 139.097809 2.102 173.522995 1.146 176.031952 4.36 178.047699 15.901 189.027222 1.567 203.043045 47.575001 220.069794 7.691 228.03804 3.624 245.065231 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010135122 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135122 SCANS=5398 70.065163 0.492 72.080681 10.603 97.075958 12.066 106.086212 1.102 114.083763 0.567 114.102531 100.0 114.109673 1.841 114.116684 0.595 114.121391 0.915 139.097931 1.837 178.047577 0.998 203.043045 2.491 220.069824 31.732 245.06514 2.606 257.089935 2.442 299.112061 1.369 316.138885 15.162 316.321472 2.249 END IONS BEGIN IONS TITLE=CCMSLIB00010135123 PEPMASS=316.138 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=MCE-DRUG NAME=1422365-93-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1 INCHI=InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20) INCHIAUX=NGFUHJWVBKTNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135123 SCANS=5399 72.080811 5.804 97.076088 4.696 114.102654 85.418999 139.097763 1.649 220.069717 27.577 220.094635 0.823 245.064804 1.651 257.089935 3.923 299.111267 1.74 316.138428 100.0 316.321381 5.775 END IONS BEGIN IONS TITLE=CCMSLIB00010135124 PEPMASS=431.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzthiazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135124 SCANS=5400 41.038662 2.167 43.017853 0.546 45.033466 0.406 50.015148 0.394 51.022968 3.807 52.030796 0.453 53.038624 2.068 55.017765 0.69 55.054169 1.02 57.033436 1.267 61.028328 0.763 62.015121 0.384 63.02293 2.94 65.038574 26.014 67.054222 0.766 69.033379 4.358 71.049126 0.13 73.028534 0.315 77.038559 8.509 78.046379 6.471 79.054214 5.548 81.033333 0.735 83.049011 1.648 85.028275 1.561 87.0438 0.392 89.038559 0.563 91.038948 0.46 91.054199 63.050999 91.056801 0.919 91.060638 0.341 92.062073 0.466 93.069908 1.801 95.049141 9.297 99.043861 0.386 102.046349 0.467 103.054222 6.031 104.062065 9.409 105.044731 1.451 105.06987 3.117 107.085487 21.987 109.064835 2.472 111.044067 0.642 115.054245 2.299 117.069885 5.006 119.060455 0.567 119.07769 0.152 119.080574 0.629 119.085526 100.0 119.090599 0.813 119.093338 0.847 121.064804 0.229 127.038857 0.473 129.054611 1.451 133.064697 0.774 135.080444 14.096 147.065292 1.673 149.715424 1.215 149.718201 0.322 173.517242 0.315 173.524628 0.567 173.529602 0.413 281.139252 2.882 415.213104 2.01 END IONS BEGIN IONS TITLE=CCMSLIB00010135125 PEPMASS=431.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzthiazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135125 SCANS=5401 43.017784 1.047 45.033409 0.816 55.017765 1.389 55.054104 2.054 57.033371 2.55 61.028252 1.535 65.038467 2.24 69.033318 8.771 73.028572 0.634 79.054016 1.21 81.033287 1.478 83.048958 3.317 85.028221 3.142 87.0438 0.788 91.054062 50.389999 91.060638 0.687 99.043831 0.776 105.069847 2.322 107.085396 34.32 109.064857 1.344 111.044075 1.291 117.069672 1.203 119.085434 100.0 119.093338 1.704 127.038857 0.952 129.054596 2.92 133.064697 1.557 135.080414 28.365999 147.065308 3.366 173.517242 0.633 173.525314 1.14 173.529602 0.832 281.139252 5.799 415.213196 4.045 END IONS BEGIN IONS TITLE=CCMSLIB00010135126 PEPMASS=431.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzthiazide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135126 SCANS=5402 43.017784 1.738 45.033409 1.355 55.017765 2.307 55.054104 3.41 57.033371 4.234 61.028252 2.549 65.038467 3.72 69.03331 14.564 73.028572 1.052 79.054016 2.01 81.033287 2.455 83.048958 5.509 85.028221 5.217 87.0438 1.309 91.054085 83.677002 91.060028 1.141 99.043831 1.289 105.069847 3.855 107.085396 56.992001 109.064857 2.233 111.044098 2.145 117.069672 1.997 119.085472 100.0 119.093185 1.753 133.064743 2.059 135.08046 20.143 173.529602 1.381 END IONS BEGIN IONS TITLE=CCMSLIB00010135127 PEPMASS=431.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzthiazide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135127 SCANS=5403 69.033379 1.094 91.054085 41.046001 91.061302 0.728 119.085464 100.0 119.093681 1.708 127.038857 1.104 129.054688 1.916 133.064697 1.802 135.080444 20.132 147.065338 2.625 173.525314 1.322 281.139435 6.722 415.213135 4.689 END IONS BEGIN IONS TITLE=CCMSLIB00010135128 PEPMASS=431.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=benzthiazide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135128 SCANS=5404 69.033318 2.009 91.054024 39.733002 111.044044 1.151 119.085388 100.0 119.09314 1.704 129.054535 2.92 133.064667 1.557 135.080383 28.365999 147.065292 3.366 173.517242 0.633 281.139008 4.021 415.21344 0.955 END IONS BEGIN IONS TITLE=CCMSLIB00010135129 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135129 SCANS=5405 41.03862 1.523 43.054295 1.266 44.013168 0.575 46.995079 1.08 50.015209 0.372 51.02298 1.955 56.049465 10.184 58.065105 0.675 61.010677 1.507 62.015163 0.418 62.018532 0.494 63.022942 12.036 63.997746 3.301 65.038582 18.039 65.993576 0.294 66.933304 0.287 72.080605 5.928 74.015144 0.535 74.059975 8.677 75.022942 1.1 76.030724 0.518 77.038559 1.667 78.04641 0.375 79.021187 7.277 79.05423 1.046 81.017014 0.383 87.022934 1.02 89.038574 17.893999 91.05423 40.401001 91.056786 0.804 93.069756 0.936 95.049126 1.697 98.096268 3.338 102.046425 0.982 103.05426 0.64 105.033501 0.392 105.044739 0.344 105.069901 1.426 106.065186 0.907 107.04908 2.351 114.046478 0.361 115.054253 81.804001 115.057648 1.162 116.049568 0.304 116.062057 3.601 116.106941 16.805 117.033493 1.501 117.069878 21.493999 117.072136 0.357 119.049133 1.065 119.085533 0.278 121.064796 1.264 126.046387 1.5 127.054245 1.033 131.049194 1.029 133.028412 0.891 133.064758 4.468 134.06012 0.9 137.059845 0.196 143.073257 0.204 144.057022 4.403 144.08078 0.938 144.94725 2.966 145.058121 0.535 145.064819 100.0 145.067413 1.65 145.070068 0.885 147.044144 2.264 149.714127 0.943 149.716431 1.162 152.070679 0.293 155.06041 1.196 161.059769 0.73 162.066193 0.357 162.091232 1.371 164.070435 0.699 173.059891 11.145 173.523682 0.687 173.525696 0.371 178.086472 2.43 180.10199 1.95 188.93721 0.549 190.086365 19.393 206.947159 0.499 208.097076 8.874 225.123642 15.629 267.170807 25.042 267.203735 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135130 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135130 SCANS=5406 41.038502 2.727 56.04937 40.668999 58.065105 2.695 72.080574 23.671 74.059837 34.648998 79.021057 4.1 91.053925 4.854 93.069687 3.738 98.096199 13.329 105.069878 2.498 107.048988 7.188 115.054024 2.959 116.106834 23.504999 117.06971 5.467 119.04908 4.253 121.064743 5.049 133.064651 17.843 134.060181 3.594 144.947159 4.129 145.064758 44.157001 162.091064 5.475 164.070328 2.79 173.059921 3.85 173.522964 2.744 178.086517 9.704 180.101944 5.741 188.93721 2.194 190.086319 36.721001 206.947159 1.991 208.097046 13.405 225.123627 14.047 267.170807 100.0 267.203735 2.427 END IONS BEGIN IONS TITLE=CCMSLIB00010135131 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135131 SCANS=5407 41.038502 6.175 56.049362 92.099998 72.080559 22.808001 74.05983 50.631001 79.021057 9.286 91.053925 10.992 93.069687 8.465 98.096199 6.174 105.069878 5.658 107.048988 16.278999 115.054024 6.701 116.10688 5.526 117.06971 12.382 119.04908 9.631 121.064743 11.435 133.064651 40.409 134.060181 8.139 145.064758 100.0 173.522614 6.215 END IONS BEGIN IONS TITLE=CCMSLIB00010135132 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135132 SCANS=5408 56.049416 38.400002 58.065105 7.34 72.08062 64.461998 74.059868 94.357002 98.096268 36.299 116.10688 64.010002 144.94722 11.244 145.064789 63.894001 162.091064 14.911 164.070328 7.599 173.059921 10.486 173.523773 5.935 178.086517 26.427 180.101883 15.633 190.086411 100.0 208.097031 36.505001 225.123734 36.787998 267.170868 99.378998 END IONS BEGIN IONS TITLE=CCMSLIB00010135133 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135133 SCANS=5409 56.049267 3.163 72.080467 7.013 74.059715 7.92 98.096046 5.797 116.106682 8.772 144.947067 2.849 145.064651 4.692 162.091049 2.548 173.522583 2.228 180.102051 3.328 188.93721 2.194 190.086136 19.165001 206.947159 1.991 208.097092 4.709 225.123505 14.047 267.170807 100.0 267.203735 2.427 END IONS BEGIN IONS TITLE=CCMSLIB00010135134 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135134 SCANS=5410 56.049385 96.485001 72.080589 27.330999 74.059814 56.186001 79.021057 29.358 91.053856 19.256001 107.049049 21.671 121.06469 18.964001 133.064545 45.307999 145.064819 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135135 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135135 SCANS=5411 56.049393 37.653999 72.080612 55.904999 74.059814 80.372002 98.096191 39.081001 116.10704 45.039001 144.94722 25.506001 145.06485 55.439999 178.086624 26.437 190.086472 100.0 208.097214 30.655001 225.124084 25.778999 267.171021 71.098999 END IONS BEGIN IONS TITLE=CCMSLIB00010135136 PEPMASS=267.17 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=MCE-DRUG NAME=atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135136 SCANS=5412 72.080528 5.934 74.059769 10.101 98.0961 5.13 116.106812 9.848 144.947067 4.975 145.064575 4.494 188.93721 3.831 190.086304 18.386 206.947159 3.476 208.09761 4.452 225.123672 12.761 267.170959 100.0 267.203735 4.238 END IONS BEGIN IONS TITLE=CCMSLIB00010135137 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=MCE-DRUG NAME=Flubendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010135137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135137 SCANS=5413 51.022945 1.591 53.002235 1.283 57.934818 0.727 61.010468 0.832 63.997532 1.061 65.038574 0.805 69.013489 0.777 70.517212 0.211 71.029152 0.754 74.015083 5.012 74.937492 0.356 75.022903 44.505001 75.025375 0.42 79.017784 0.228 79.020927 7.928 91.054131 1.342 93.033463 2.511 95.02916 6.908 99.023994 0.152 102.914703 0.146 103.041801 0.2 104.036926 0.51 104.930435 0.158 105.069725 0.621 107.085403 2.235 109.064735 0.314 111.043915 0.533 113.030846 0.317 113.03968 36.777 113.043594 0.557 119.085083 0.484 123.018677 0.396 123.023941 100.0 123.026123 0.377 123.028152 1.624 123.030899 0.282 123.035088 38.228001 123.037422 0.529 123.040398 0.296 123.04483 1.238 123.05088 0.484 124.032364 0.173 130.040024 1.689 131.023972 0.239 131.047897 1.893 133.064331 0.308 135.0802 2.454 149.714066 0.522 149.716705 0.73 151.075073 0.453 152.951248 1.005 153.948593 0.328 153.958847 0.385 157.044861 0.14 158.034973 0.312 159.04274 7.128 160.050507 1.059 171.959076 0.35 173.522919 0.362 173.526688 0.164 176.045715 0.553 181.015305 0.378 184.055893 2.284 185.063843 0.296 186.029846 2.042 186.041168 1.32 191.032791 0.406 199.066818 0.649 209.010712 0.457 209.051132 0.168 226.07785 1.232 254.072403 0.614 281.994812 0.485 282.009186 0.379 282.043976 0.303 282.049103 0.564 282.067596 84.073997 282.082062 0.459 282.085754 0.531 282.125854 0.451 282.140533 0.605 314.093811 39.323002 END IONS BEGIN IONS TITLE=CCMSLIB00010135138 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=MCE-DRUG NAME=Flubendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010135138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135138 SCANS=5414 51.022751 0.484 61.010422 0.832 63.997532 1.061 75.022713 0.414 79.020927 7.928 91.053856 0.772 93.03318 0.5 95.02903 0.927 105.06958 0.621 107.085228 1.626 109.064682 0.314 111.043694 0.533 113.030846 0.317 113.039391 9.899 119.085083 0.484 123.023743 100.0 123.034546 13.622 123.04483 1.238 123.05088 0.484 133.064331 0.308 135.080154 2.454 149.716202 0.324 151.075073 0.453 152.951157 1.005 153.948593 0.328 153.958847 0.385 159.042587 1.261 160.050507 1.059 171.959076 0.35 173.523193 0.362 176.045822 0.423 181.015305 0.378 184.056076 0.666 186.029755 2.042 191.032791 0.406 209.010712 0.457 226.077866 1.232 254.072189 0.592 281.994812 0.485 282.009186 0.379 282.067566 79.845001 282.125854 0.451 282.140533 0.605 314.093811 39.323002 END IONS BEGIN IONS TITLE=CCMSLIB00010135139 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=MCE-DRUG NAME=Flubendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010135139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135139 SCANS=5415 51.022751 0.484 61.010395 0.832 63.997509 1.061 75.022713 0.414 79.020889 4.486 91.053856 0.772 93.03318 0.5 95.02903 0.927 105.06958 0.621 107.085167 1.626 109.064682 0.314 111.043694 0.533 113.030846 0.317 113.039391 9.899 119.085037 0.402 123.023743 100.0 123.034546 13.622 123.04483 1.238 123.05088 0.484 133.064331 0.308 135.080017 0.35 152.951187 1.005 153.958847 0.385 159.042587 1.261 160.050507 1.059 176.045822 0.423 181.015305 0.378 184.056076 0.666 186.029755 2.042 191.032791 0.406 226.077866 1.232 254.072189 0.592 282.067841 24.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010135140 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=MCE-DRUG NAME=Flubendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010135140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135140 SCANS=5416 61.010498 0.388 63.997589 0.52 79.020996 8.65 107.085281 1.474 119.085312 0.606 123.023926 1.956 135.0802 2.482 151.075073 0.538 152.951111 1.034 153.948593 0.411 173.523193 0.454 209.010712 0.572 281.994812 0.608 282.009186 0.475 282.067505 100.0 282.125854 0.565 282.140533 0.758 314.093811 12.755 END IONS BEGIN IONS TITLE=CCMSLIB00010135141 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=MCE-DRUG NAME=Flubendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010135141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135141 SCANS=5417 79.020889 20.16 107.085297 1.249 119.084869 1.053 123.023766 0.769 135.080139 6.241 149.716202 0.823 151.075073 1.152 171.959076 0.89 282.067566 84.514 314.093811 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135142 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=MCE-DRUG NAME=paroxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1 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=3 SPECTRUMID=CCMSLIB00010135142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135142 SCANS=5418 41.038605 3.022 42.033806 3.455 43.054214 1.031 44.04945 48.276001 44.051643 1.679 46.995071 0.728 50.015156 0.615 51.022976 3.215 53.002216 12.828 53.038605 0.778 54.010159 0.446 55.017803 1.347 56.049397 8.072 57.013531 4.81 57.057152 1.762 58.064976 1.524 58.932674 0.401 59.029182 1.392 61.010685 0.461 62.018387 2.147 63.022926 3.922 64.014252 0.31 65.038559 7.22 67.054161 1.772 68.049316 4.899 68.997063 1.189 70.064972 100.0 70.069229 1.95 70.071869 1.869 70.073898 0.833 71.072739 1.284 74.015083 0.77 75.022919 1.995 76.030739 0.851 77.038544 5.894 78.046341 0.272 81.013474 0.437 81.033455 1.858 82.064949 3.392 83.029129 9.874 83.072899 0.7 84.080574 2.019 86.059845 0.856 87.022888 0.452 89.038551 2.594 90.904686 0.249 93.03347 4.637 93.901443 0.354 95.049118 6.43 95.898544 2.984 96.03698 0.533 96.080658 0.959 97.044777 0.56 97.088455 2.945 98.015076 0.412 99.022919 0.309 100.030731 0.25 102.046379 0.698 103.054176 12.559 105.044708 1.044 107.029137 1.085 109.028358 1.944 109.044762 25.634001 111.044014 2.265 113.039696 0.36 115.054199 6.644 119.049088 0.2 120.036919 0.357 121.028381 3.153 121.0448 0.548 122.052689 0.217 123.035339 0.354 123.043999 4.107 123.060394 17.302 123.070869 0.423 125.038544 0.208 126.046387 2.667 127.054222 0.819 128.062012 1.422 129.044739 0.252 130.06514 0.37 133.0448 6.397 134.052628 0.947 135.044373 0.466 135.047852 1.176 135.060425 12.92 136.068283 3.119 137.075974 1.319 138.071243 1.072 138.925888 0.422 139.039078 1.204 143.085526 0.511 145.064819 0.364 146.052658 1.083 147.060486 2.388 148.055634 0.564 148.068253 1.985 149.076141 1.674 149.714432 0.559 149.716064 0.722 149.721481 0.62 150.071365 3.983 150.084091 0.393 151.038971 28.697001 155.060226 0.204 158.889023 1.16 159.060532 0.439 161.076187 5.016 163.091766 23.867001 164.087082 3.647 173.521622 0.571 173.524307 0.609 173.912643 3.607 175.092026 0.71 176.099518 1.451 176.899567 0.592 177.055023 0.372 178.102936 6.672 189.926498 0.506 190.102631 0.367 191.923096 3.124 192.108017 0.405 192.118423 62.276001 192.128677 0.393 193.126144 1.855 208.113541 1.154 209.934021 0.558 251.926697 1.775 313.124329 0.759 330.149811 80.931 330.242767 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010135143 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=MCE-DRUG NAME=paroxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1 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=3 SPECTRUMID=CCMSLIB00010135143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135143 SCANS=5419 41.038555 3.022 42.033779 3.455 43.054192 1.031 44.049442 48.276001 44.051643 1.679 53.002052 0.701 54.010159 0.446 55.017704 0.599 56.049374 8.072 57.057152 1.762 58.064976 1.524 61.010723 0.461 62.018257 1.287 65.038422 0.958 67.05407 0.971 68.049294 4.899 70.064941 100.0 70.069229 1.95 70.071869 1.869 70.073898 0.833 71.072739 1.284 82.064926 3.392 83.072845 0.616 84.080574 2.019 86.059845 0.856 93.033356 0.709 95.049088 0.397 96.080627 0.959 97.088455 2.945 103.054047 2.611 109.02829 1.944 109.044685 12.441 111.043991 2.265 115.054207 0.816 121.028435 0.565 121.044785 0.463 123.043976 4.107 123.060326 11.644 123.070869 0.423 133.0448 0.859 135.044373 0.466 135.06041 12.92 136.068283 3.119 137.075974 1.319 138.071243 1.072 139.039078 1.204 143.085571 0.511 146.052689 0.591 147.060516 2.388 148.068253 1.985 149.076141 1.674 149.721481 0.62 150.071335 2.432 150.084091 0.393 151.038971 11.276 161.076187 5.016 163.091843 9.769 164.087097 2.013 173.521606 0.571 173.524612 0.609 173.912811 1.28 175.091995 0.71 176.099518 1.451 177.055023 0.372 178.102936 6.672 189.926498 0.506 190.102631 0.367 191.923126 2.657 192.118469 32.584999 193.126144 1.855 208.113541 1.154 209.934021 0.558 251.926697 1.775 313.124329 0.759 330.149811 80.931 330.242767 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010135144 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=MCE-DRUG NAME=paroxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1 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=3 SPECTRUMID=CCMSLIB00010135144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135144 SCANS=5420 41.038532 3.173 42.033779 3.628 43.054188 1.083 44.049423 40.542 44.051651 1.407 44.052753 0.937 53.002052 0.736 54.010159 0.468 55.017704 0.629 56.04937 8.345 57.057137 1.209 58.064953 1.167 62.01825 1.352 65.038422 1.006 67.054054 1.02 68.049309 5.144 70.064926 100.0 70.069244 1.807 70.071869 1.962 70.073898 0.875 71.072739 0.968 82.064926 3.562 83.072853 0.647 84.080612 1.213 93.033325 0.745 95.049088 0.416 96.080536 0.959 97.088448 0.976 103.054085 2.741 109.028252 2.041 109.04467 13.061 111.043961 2.378 115.054207 0.857 121.028435 0.593 121.044785 0.486 123.043953 1.635 123.060318 10.643 133.0448 0.902 135.060394 13.565 136.068314 3.275 143.085571 0.537 146.052689 0.621 147.060486 2.492 148.068253 2.084 149.076065 1.038 150.071396 1.822 151.038971 7.242 161.076172 4.708 163.091812 5.867 164.08699 1.341 173.912384 0.443 178.102921 1.865 191.923203 1.419 192.11853 6.759 END IONS BEGIN IONS TITLE=CCMSLIB00010135145 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=MCE-DRUG NAME=paroxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1 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=3 SPECTRUMID=CCMSLIB00010135145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135145 SCANS=5421 44.049545 18.995001 70.065086 13.853 86.060005 0.533 97.088501 0.786 109.044891 0.904 123.043991 2.57 123.060318 1.982 137.075974 1.63 139.039627 0.497 149.721481 0.766 151.038956 5.084 163.091721 2.135 173.524612 0.753 175.091858 0.877 176.099365 0.859 178.102783 2.004 191.922897 2.453 192.118317 40.263 193.126175 2.293 208.113541 1.426 209.934021 0.689 251.926697 2.193 313.124329 0.938 330.14978 100.0 330.242767 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010135146 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=MCE-DRUG NAME=paroxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1 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=3 SPECTRUMID=CCMSLIB00010135146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135146 SCANS=5422 41.038597 1.772 42.033779 2.515 43.054192 1.004 44.049423 48.276001 44.05164 1.679 44.052765 1.048 56.049374 8.072 57.057163 1.762 58.064995 1.524 61.010723 0.461 62.018269 0.62 67.054092 0.53 68.049271 3.906 70.064934 100.0 70.069214 1.95 70.071869 1.695 70.073845 1.019 71.072739 1.284 82.064934 2.567 83.072845 0.55 84.080551 2.019 86.059761 0.856 93.033394 0.453 96.080719 0.959 97.088448 2.945 103.053871 0.642 109.028351 1.299 109.044685 8.34 111.044029 1.549 123.043976 4.107 123.060341 11.644 123.070869 0.423 135.044373 0.466 135.060425 6.907 136.068237 2.44 137.075989 0.735 138.071243 1.072 139.038895 1.204 147.060547 2.388 148.068237 1.505 149.076187 1.674 150.071289 2.432 150.084091 0.393 151.038986 11.276 161.076202 5.016 163.091888 9.769 164.087158 2.013 173.521606 0.571 173.912949 1.28 175.092194 0.468 176.099594 1.451 177.055023 0.372 178.102966 6.672 189.926498 0.506 190.102631 0.367 191.923248 2.657 192.118637 27.837999 193.126083 1.056 330.151337 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010135147 PEPMASS=455.2 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=MCE-DRUG NAME=halcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=MUQNGPZZQDCDFT-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135147 SCANS=5423 149.712875 67.522003 149.715485 65.116997 173.522247 92.216003 173.52504 100.0 239.088913 67.830002 END IONS BEGIN IONS TITLE=CCMSLIB00010135148 PEPMASS=455.2 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=MCE-DRUG NAME=halcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=MUQNGPZZQDCDFT-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135148 SCANS=5424 149.715485 70.613998 173.522247 100.0 239.088913 73.556 END IONS BEGIN IONS TITLE=CCMSLIB00010135149 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010135149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135149 SCANS=5425 41.038658 0.092 42.010147 0.036 42.033916 0.318 48.990761 0.255 49.007465 0.021 50.015186 1.061 51.017223 0.019 51.019577 0.021 51.022984 30.530001 51.025547 0.085 51.028378 0.018 52.030807 0.111 53.013485 0.141 53.038631 3.126 55.017883 0.105 62.015118 0.034 63.006409 0.083 63.022949 0.21 65.038605 0.403 65.993439 0.682 66.001839 0.038 66.046448 0.069 67.054237 0.206 68.997154 0.019 74.015099 0.11 75.022942 0.191 76.030746 0.49 77.031784 0.018 77.034439 0.02 77.038574 17.861 77.040886 0.243 77.043404 0.108 77.046394 0.128 77.048767 0.075 78.046501 0.33 79.048721 0.048 79.054222 22.363001 79.056396 0.312 79.059311 0.293 79.06234 0.201 79.06472 0.133 79.067886 0.059 81.016891 1.642 81.025505 0.098 81.033501 0.137 87.022881 0.02 89.038681 0.025 90.046768 0.017 94.041336 0.027 95.040817 0.079 95.043488 0.039 95.045662 0.109 95.049149 29.371 95.051933 0.31 95.055534 0.324 95.059784 0.231 95.063187 0.167 95.067322 0.07 97.053452 0.05 102.04641 1.631 102.050331 0.017 103.045464 0.019 103.047821 0.059 103.050293 0.035 103.054245 29.516001 103.057472 0.314 103.060493 0.15 103.064163 0.017 103.066681 0.126 103.069901 0.073 104.062126 0.13 105.024963 0.019 105.0448 3.978 105.049126 0.044 105.05294 0.321 105.055016 0.032 105.057564 0.046 105.060966 0.07 105.063324 0.022 105.065681 0.498 105.069855 100.0 105.07328 0.854 105.076622 1.278 105.082588 0.88 105.086243 0.755 105.088318 0.029 105.091118 0.312 105.095558 0.154 105.100433 0.119 105.105652 0.052 105.113869 0.019 106.041817 0.037 118.065079 0.043 122.096458 3.652 122.104858 0.041 END IONS BEGIN IONS TITLE=CCMSLIB00010135150 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010135150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135150 SCANS=5426 42.033863 0.085 48.990761 0.328 50.015179 0.098 51.022907 3.734 51.025673 0.109 53.013359 0.064 53.038544 1.76 55.017761 0.067 63.006409 0.107 65.038513 0.164 65.993439 0.878 66.001839 0.049 67.05423 0.081 77.038475 9.728 77.043304 0.138 77.046486 0.165 77.048767 0.097 78.046516 0.079 79.048019 0.062 79.054108 18.517 79.059265 0.377 79.06234 0.259 79.06472 0.171 79.067886 0.076 81.016891 2.114 81.025505 0.126 81.03334 0.083 95.041229 0.102 95.049049 24.492001 95.055557 0.417 95.059914 0.298 95.063187 0.215 95.067322 0.09 102.046432 0.19 103.054199 12.05 103.061272 0.193 103.066681 0.162 103.069901 0.093 104.062042 0.11 105.044731 4.348 105.052994 0.413 105.069786 100.0 105.077003 1.644 105.08271 1.133 105.08625 0.971 105.091118 0.402 105.095665 0.199 105.100632 0.153 105.105652 0.067 118.065079 0.056 122.096458 4.7 122.104858 0.053 END IONS BEGIN IONS TITLE=CCMSLIB00010135151 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010135151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135151 SCANS=5427 42.033863 0.345 48.990761 1.341 50.015179 0.4 51.022896 15.248 51.025673 0.447 51.026962 0.289 53.013359 0.261 53.038544 7.188 55.017761 0.275 63.006348 0.438 65.038513 0.67 65.993439 3.584 66.001839 0.2 67.05423 0.329 77.03846 39.721001 77.043304 0.565 77.046486 0.672 77.048767 0.395 78.046516 0.322 79.048019 0.254 79.054108 75.603996 79.059265 1.54 79.06234 1.056 79.06472 0.698 79.067886 0.309 81.016884 0.903 81.03334 0.338 95.041229 0.418 95.049049 100.0 95.055557 1.704 95.059914 1.216 95.063187 0.876 95.067322 0.369 102.046432 0.774 103.054192 49.201 103.061272 0.789 103.066681 0.662 103.069901 0.381 104.062042 0.448 105.044731 17.752001 105.052536 0.242 105.069855 43.734001 105.07708 0.761 105.082779 0.54 105.086098 0.349 118.065079 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010135152 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010135152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135152 SCANS=5428 51.023399 0.046 77.039009 0.134 79.054123 0.389 81.016876 2.163 81.025528 0.11 95.049026 0.081 103.054298 0.345 105.069763 100.0 105.077065 1.682 105.082672 1.025 105.08625 0.994 105.091164 0.362 105.095322 0.148 105.100914 0.156 122.096451 4.809 122.104858 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010135153 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010135153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135153 SCANS=5429 51.023365 0.055 63.006535 0.05 65.993439 0.069 77.038757 0.156 79.054153 1.222 81.016907 2.057 81.025482 0.126 95.04908 0.244 103.054268 0.91 105.053055 0.413 105.069801 100.0 105.076935 1.608 105.082741 1.133 105.086266 0.937 105.09108 0.402 105.095917 0.199 105.100151 0.091 105.105652 0.067 122.096497 1.558 END IONS BEGIN IONS TITLE=CCMSLIB00010135154 PEPMASS=249.079 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=MCE-DRUG NAME=848193-68-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1 INCHI=InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 INCHIAUX=FUZYTVDVLBBXDL-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135154 SCANS=5430 45.987244 0.401 46.995037 1.116 48.990879 0.243 51.014545 0.224 55.017704 2.356 55.934433 1.549 57.934807 10.362 61.01062 1.805 62.01844 2.68 62.989914 1.754 63.022907 0.287 64.014252 0.372 72.044174 2.975 75.94532 0.833 77.038536 0.402 79.021164 0.204 87.906441 0.428 87.945366 0.159 89.038528 0.55 90.903221 2.526 91.054207 0.337 92.900299 15.489 92.903625 9.229 95.049149 0.472 102.914665 0.673 104.930344 0.816 105.916985 0.173 110.910843 0.387 110.914162 0.393 113.038567 0.794 114.046394 0.403 115.05423 2.179 116.049431 0.496 117.057396 0.373 117.917046 0.253 119.917442 1.674 120.925156 0.178 122.940857 0.808 126.046349 0.368 127.054214 0.575 128.049484 1.269 128.062027 0.26 129.05719 0.246 134.940918 0.34 137.928009 7.552 138.935837 2.423 139.054245 11.34 140.049484 6.441 140.057632 0.174 140.062073 1.512 141.057327 1.262 141.06987 0.87 142.065323 0.289 142.077713 0.623 143.073013 2.136 145.064865 0.545 146.060043 0.367 147.923645 0.375 149.015305 0.461 149.703537 0.171 149.714081 0.494 149.716797 0.644 149.720367 0.381 149.726898 0.251 150.010635 0.18 152.062073 0.174 152.951492 4.403 153.05722 0.199 153.89357 0.319 154.065155 7.582 155.060425 0.317 155.890823 5.771 155.894165 2.82 156.946457 0.633 159.006744 0.398 161.002426 0.426 162.010681 0.838 164.026245 1.418 166.065247 11.341 167.064621 0.293 167.073074 42.146999 167.081299 0.285 168.072479 0.292 168.077164 0.423 168.080872 62.061001 168.089325 0.476 168.917679 0.636 169.080185 0.371 169.084518 0.244 169.088745 44.209999 169.097153 0.355 170.914261 8.952 170.917267 17.200001 170.962143 0.234 170.986862 0.315 171.903732 0.391 173.524063 0.368 173.52652 0.163 173.530472 0.305 173.90181 3.547 173.904938 0.743 176.026428 1.349 177.03421 0.301 178.041962 2.185 180.021103 0.233 186.927979 0.55 188.026382 0.407 188.924774 4.437 188.927155 10.218 188.997086 0.177 189.034134 0.671 194.03688 0.321 202.042007 2.704 203.045059 0.172 203.049438 0.394 204.039398 3.095 204.046341 0.502 204.04866 0.777 204.057663 100.0 204.068939 0.623 204.071899 0.227 205.060913 0.353 232.030914 0.359 232.052597 0.464 248.929199 0.432 249.05246 0.329 249.07959 8.288 END IONS BEGIN IONS TITLE=CCMSLIB00010135155 PEPMASS=249.079 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=MCE-DRUG NAME=848193-68-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1 INCHI=InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 INCHIAUX=FUZYTVDVLBBXDL-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135155 SCANS=5431 46.994881 1.012 55.017704 6.586 57.934662 3.793 61.010487 2.663 62.018326 4.663 62.989887 1.017 72.044174 8.317 75.945137 0.892 90.903053 1.278 92.900169 3.46 119.917465 1.841 122.940781 2.259 137.927917 13.006 138.935852 2.57 152.951401 3.582 153.89357 0.891 154.065353 2.357 155.891663 7.02 156.946503 1.77 159.006744 1.114 167.07312 12.968 168.080856 19.83 168.917679 1.78 169.08873 28.570999 170.916367 29.712999 171.903732 1.092 173.530472 0.853 173.90239 9.917 176.026672 1.596 178.042084 2.698 186.927979 1.539 188.926834 28.57 202.041962 3.811 203.048981 1.101 204.039597 4.662 204.0578 100.0 232.030914 1.003 232.052597 1.297 248.929199 1.209 249.05246 0.92 249.07959 23.172001 END IONS BEGIN IONS TITLE=CCMSLIB00010135156 PEPMASS=249.079 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=MCE-DRUG NAME=848193-68-0 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1 INCHI=InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 INCHIAUX=FUZYTVDVLBBXDL-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135156 SCANS=5432 46.994881 2.465 55.017712 16.035999 57.934662 9.235 61.010502 6.485 62.018345 11.352 62.989887 2.476 72.044189 17.075001 75.945137 2.173 90.903053 3.111 92.900169 8.425 119.917465 4.482 122.940781 5.501 137.927917 31.665001 138.935928 6.256 152.951477 6.755 153.89357 2.169 154.065353 5.738 155.891464 17.091999 156.946503 4.309 159.006744 2.713 167.07312 31.573 168.080856 48.280998 169.088715 69.561996 170.915878 6.416 171.903732 2.659 173.902328 24.146 176.026672 3.886 188.925995 6.125 202.041962 9.278 203.048981 2.681 204.057816 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135157 PEPMASS=249.079 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=MCE-DRUG NAME=848193-68-0 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1 INCHI=InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 INCHIAUX=FUZYTVDVLBBXDL-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135157 SCANS=5433 55.017681 2.587 61.010448 1.145 62.018269 1.406 72.044212 8.317 138.93573 1.408 152.95134 3.582 155.892609 1.406 167.073059 1.341 168.91774 1.641 169.088928 1.87 170.916443 28.992001 173.902679 1.85 178.041992 2.698 186.928101 1.459 188.926773 26.583 204.039566 4.662 204.057816 100.0 232.030914 1.003 249.079681 5.124 END IONS BEGIN IONS TITLE=CCMSLIB00010135158 PEPMASS=249.079 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=MCE-DRUG NAME=848193-68-0 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1 INCHI=InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 INCHIAUX=FUZYTVDVLBBXDL-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135158 SCANS=5434 72.04409 6.12 168.917633 2.474 170.916351 41.306 173.530472 1.186 178.042221 2.331 186.927856 2.139 188.926956 39.716999 204.039658 4.345 204.057785 100.0 232.052597 1.803 248.929199 1.68 249.05246 1.279 249.079575 32.213001 END IONS BEGIN IONS TITLE=CCMSLIB00010135159 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135159 SCANS=5435 40.453804 0.462 40.455971 0.331 41.038605 2.087 42.033924 0.447 45.033489 0.589 50.015167 3.715 51.02298 41.470001 52.01823 0.543 53.002258 0.644 53.03862 2.443 55.017845 3.092 65.038574 1.896 66.046394 0.782 68.049477 0.544 69.033417 7.714 70.041191 0.365 73.028229 6.109 74.015083 0.427 75.022926 9.899 77.038574 0.22 78.031097 0.368 78.033813 100.0 78.035988 1.322 79.041611 0.456 79.05423 0.368 80.049446 7.241 84.983971 0.57 86.999649 0.251 91.054237 0.381 93.033493 0.738 93.057083 0.497 94.041306 2.73 95.049133 1.319 96.044373 7.596 99.043922 38.368 99.050545 0.561 103.054237 0.228 105.044769 0.212 105.069862 0.733 106.021919 0.147 106.025063 0.333 106.028709 78.789001 106.032501 0.89 106.035866 0.43 106.065018 1.965 110.999611 1.363 111.044067 1.128 113.015129 0.188 113.059662 18.107 114.067482 47.228001 114.075737 0.909 114.085976 0.436 119.060425 1.455 121.039566 0.311 122.059921 0.362 123.080414 0.146 124.039299 53.685001 124.041565 0.351 124.044762 0.191 124.060463 0.483 129.010162 9.328 133.064789 0.208 134.072723 0.164 139.005783 4.569 140.034409 0.152 141.010223 7.459 141.046417 0.636 149.71312 0.251 149.71579 0.643 149.71875 0.143 150.045807 0.221 150.047821 0.534 150.054962 95.323997 150.062088 0.692 150.06427 0.219 150.082779 0.326 168.065689 7.523 168.082199 0.232 169.041626 15.401 173.518112 0.245 173.522171 0.31 173.524475 0.431 173.528687 0.365 192.10199 0.318 236.09201 6.023 237.099869 5.055 241.062775 2.707 364.094391 22.488001 END IONS BEGIN IONS TITLE=CCMSLIB00010135160 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135160 SCANS=5436 40.453804 0.722 40.455971 0.517 41.038506 3.257 45.033432 0.919 51.02285 0.499 55.017757 2.249 69.03334 12.04 70.041176 0.57 73.028229 9.535 78.03363 9.695 79.041534 0.562 80.049294 2.251 93.057083 0.776 96.044212 2.385 99.043892 59.884998 99.050545 0.876 106.028633 34.994999 106.035866 0.67 106.064987 3.067 113.059631 28.261 114.067474 73.712997 114.075737 1.419 114.085976 0.681 122.059921 0.564 124.039284 83.791 124.060463 0.753 129.010178 5.022 139.005707 0.88 141.0103 5.387 141.046005 0.457 149.716232 1.004 150.054993 100.0 150.082779 0.509 168.065689 11.741 168.082199 0.362 169.041626 24.037001 173.518112 0.383 173.525238 0.587 173.528687 0.569 236.09198 9.401 237.099869 7.891 241.062775 4.226 364.094391 35.098999 END IONS BEGIN IONS TITLE=CCMSLIB00010135161 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135161 SCANS=5437 69.033325 15.293 73.028191 5.157 106.028625 19.214001 113.059616 34.653 114.067482 75.292 124.039261 33.681 150.055099 100.0 168.065735 10.073 169.041809 31.311001 236.092773 5.319 237.100662 4.595 241.063232 6.389 END IONS BEGIN IONS TITLE=CCMSLIB00010135162 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135162 SCANS=5438 41.038506 3.887 45.033432 1.097 51.02285 0.596 55.017757 2.684 69.033279 14.369 70.041176 0.68 73.028214 11.38 78.03363 11.57 79.041534 0.671 80.049294 2.686 93.057083 0.927 96.044212 2.847 99.043892 71.470001 99.050545 1.045 106.028603 41.764999 106.035866 0.8 106.064987 3.66 113.059601 33.728001 114.067459 87.973 114.075447 1.693 114.085976 0.813 122.059921 0.673 124.039276 100.0 124.060463 0.899 129.010178 5.994 139.005707 1.05 141.0103 6.429 141.046005 0.545 150.055084 12.274 168.066238 0.721 169.041794 6.088 173.525818 0.614 173.528625 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010135163 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135163 SCANS=5439 40.453804 0.8 40.455971 0.573 69.033463 2.979 73.028282 0.418 106.028862 3.375 113.059685 15.408 114.067535 9.067 114.076691 0.473 124.039413 3.924 150.054993 100.0 150.08284 0.524 168.065689 13.019 168.082199 0.401 169.041626 20.865 173.518112 0.425 236.091934 9.575 237.099854 8.193 241.06282 2.981 364.094391 38.917 END IONS BEGIN IONS TITLE=CCMSLIB00010135164 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135164 SCANS=5440 69.033409 5.97 73.028381 1.058 106.028725 5.472 113.059654 19.809999 114.06752 19.306 124.039322 7.61 149.716232 1.004 150.054977 100.0 150.082733 0.509 168.065643 11.633 169.04158 24.037001 173.524734 0.587 173.528748 0.511 236.091965 9.401 237.099823 7.891 241.062668 4.226 364.094421 10.735 END IONS BEGIN IONS TITLE=CCMSLIB00010135165 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135165 SCANS=5441 41.038506 3.887 45.033432 1.097 51.02285 0.596 55.017757 2.684 69.033272 14.369 70.041176 0.68 73.028214 11.38 78.033623 11.57 79.041534 0.671 80.049294 2.686 93.057083 0.927 96.044189 2.847 99.043892 71.470001 99.050545 1.045 106.028603 41.764999 106.035866 0.8 106.064987 3.66 113.059601 33.728001 114.067459 87.973 114.075447 1.693 114.085976 0.813 122.059921 0.673 124.039276 100.0 124.060463 0.899 129.010178 5.994 139.005707 1.05 141.010254 6.429 141.046005 0.545 150.055099 12.274 168.066238 0.721 169.041809 6.088 173.528625 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010135166 PEPMASS=364.095 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=MCE-DRUG NAME=Etofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135166 SCANS=5442 69.03344 5.97 73.028381 1.058 106.028732 5.472 113.059662 19.809999 114.067528 19.306 124.03933 7.61 150.054962 100.0 150.082733 0.509 168.065628 11.633 169.04155 24.037001 173.528748 0.511 236.091888 9.401 237.099777 7.891 241.062668 4.226 364.094269 10.735 END IONS BEGIN IONS TITLE=CCMSLIB00010135167 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135167 SCANS=5443 47.029213 0.333 48.024471 0.54 51.004131 2.581 51.022976 1.283 52.01823 0.128 53.038605 37.398998 55.029121 0.471 56.015999 0.136 57.013531 10.161 58.021343 0.125 59.029167 0.645 62.015102 0.189 63.02293 2.62 67.041679 0.194 70.039871 4.232 71.016571 0.31 72.024368 0.143 73.044762 1.587 75.004082 1.774 77.019722 2.092 77.038559 1.04 78.033905 0.146 80.049438 34.466999 80.051514 0.639 81.013496 4.272 82.039963 3.903 83.029137 1.218 83.047783 1.459 85.032211 3.405 87.022972 0.214 95.049133 1.329 96.036964 0.367 98.040039 0.37 99.035385 0.229 100.055679 8.919 101.01973 11.995 105.044746 0.177 107.029152 8.591 107.060402 0.163 111.047951 0.145 112.043106 2.566 112.055702 0.113 125.05098 4.818 126.058784 2.529 127.029892 0.517 127.032394 0.203 127.035393 100.0 127.037613 1.43 127.040543 0.806 127.043732 0.747 127.047073 0.28 127.061043 0.369 127.066551 72.177002 127.068832 0.362 127.07148 0.577 127.074699 0.515 134.04007 0.227 139.06665 2.805 140.030685 1.067 140.074524 0.828 141.014679 2.392 141.025818 0.267 142.046432 0.202 149.716324 0.545 149.718094 0.123 151.035431 0.213 152.030884 0.115 154.046341 6.949 155.030334 7.61 165.051147 0.168 169.057434 0.873 173.520706 0.26 173.522217 0.235 173.525024 0.319 197.052307 1.292 201.038757 0.134 216.062408 0.143 223.066895 0.166 224.050217 0.505 224.052795 0.219 224.063309 62.179001 224.07608 0.342 224.080093 0.19 228.049606 0.337 229.05751 0.409 243.073135 0.338 248.056168 1.321 263.079285 1.266 281.062225 0.489 281.071533 0.409 281.074982 0.155 281.089996 55.928001 281.107971 0.336 350.123779 1.26 END IONS BEGIN IONS TITLE=CCMSLIB00010135168 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135168 SCANS=5444 53.038452 0.559 70.03981 6.037 80.049278 3.232 100.055573 4.745 112.043068 0.471 125.050949 3.602 126.058731 3.609 127.035355 100.0 127.043961 1.066 127.047073 0.4 127.066483 43.713001 127.074997 0.734 139.066727 1.139 140.074631 0.63 141.014664 1.386 149.7146 0.399 154.046524 3.434 155.03038 5.603 169.057724 0.463 173.520035 0.371 173.523911 0.446 173.526352 0.379 197.052521 0.68 224.063324 32.474998 248.057007 1.017 263.079346 1.18 281.062225 0.697 281.090271 45.547001 350.123779 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010135169 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135169 SCANS=5445 127.066277 71.847 173.523773 9.103 224.063126 56.383999 281.09021 100.0 350.123383 9.792 END IONS BEGIN IONS TITLE=CCMSLIB00010135170 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135170 SCANS=5446 53.038452 0.559 70.039757 6.037 80.049278 3.232 100.055573 4.745 112.043068 0.471 125.050949 3.602 126.058739 3.609 127.035347 100.0 127.043961 1.066 127.047073 0.4 127.066483 36.668999 127.075035 0.682 139.066727 1.139 140.074631 0.63 141.014664 1.386 154.046524 3.434 155.030396 5.603 169.057724 0.463 173.520035 0.371 173.523788 0.446 197.052521 0.68 224.063919 4.641 248.057007 1.017 263.079865 0.465 281.091095 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010135171 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135171 SCANS=5447 70.039925 6.688 126.058701 2.065 127.035408 23.620001 127.066528 100.0 127.074646 1.68 155.030304 3.424 224.063171 74.290001 263.078857 2.699 281.089935 91.162003 END IONS BEGIN IONS TITLE=CCMSLIB00010135172 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135172 SCANS=5448 70.039772 3.339 127.035843 1.778 127.066437 70.065002 127.075439 1.183 149.7146 0.876 173.5242 0.914 173.526352 0.833 224.063416 61.183998 263.079773 1.836 281.062225 1.53 281.090546 100.0 350.123871 3.947 END IONS BEGIN IONS TITLE=CCMSLIB00010135173 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135173 SCANS=5449 53.038452 0.559 70.039764 6.037 80.049271 3.232 100.05558 4.745 112.043068 0.471 125.050911 3.602 126.058731 3.609 127.035355 100.0 127.043961 1.066 127.047073 0.4 127.066483 36.668999 127.075035 0.682 139.066727 1.139 140.074631 0.63 141.014664 1.386 154.046524 3.434 155.030396 5.603 169.057724 0.463 173.523788 0.446 197.052521 0.68 224.063965 4.641 248.057007 1.017 263.079865 0.465 281.091095 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010135174 PEPMASS=350.122 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=MCE-DRUG NAME=Voriconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 INCHIAUX=BCEHBSKCWLPMDN-MGPLVRAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135174 SCANS=5450 70.039772 3.339 127.035843 1.778 127.066452 70.065002 127.075439 1.183 149.7146 0.876 173.526352 0.833 224.063461 61.183998 263.079773 1.836 281.062225 1.53 281.090576 100.0 350.123871 3.947 END IONS BEGIN IONS TITLE=CCMSLIB00010135175 PEPMASS=232.108 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=MCE-DRUG NAME=isocarboxazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NNCc2ccccc2)no1 INCHI=InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) INCHIAUX=XKFPYPQQHFEXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135175 SCANS=5451 41.038681 2.444 46.99498 0.051 50.015182 0.58 51.023003 4.909 53.002293 0.057 53.038677 0.038 54.010101 0.071 54.033886 0.032 55.017899 0.069 57.934799 0.105 58.932659 0.215 59.023815 0.069 61.007454 0.031 61.010616 0.225 62.015156 0.582 62.018433 0.097 63.022964 5.143 64.03083 0.04 65.031036 0.024 65.03495 0.044 65.038582 42.993999 65.040878 0.391 65.045105 0.046 74.93087 0.048 74.9375 0.065 75.022972 0.06 75.935364 0.377 89.03862 0.147 90.046478 0.059 90.904655 0.052 91.029114 0.025 91.04628 0.121 91.049667 0.197 91.054161 100.0 91.056816 1.579 91.060165 0.587 91.064461 0.739 91.067223 0.493 91.07135 0.202 91.074966 0.095 91.079361 0.068 103.912445 0.048 105.928192 0.171 115.054214 0.509 117.05732 0.174 123.93882 0.138 132.080795 0.894 135.938812 0.027 137.927963 0.027 138.925827 0.075 149.716248 0.075 152.95137 0.033 153.949539 0.25 153.954819 0.028 154.065109 0.052 171.960342 0.106 173.524811 0.054 183.94252 0.083 213.952759 0.067 232.108871 1.122 END IONS BEGIN IONS TITLE=CCMSLIB00010135176 PEPMASS=232.108 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=MCE-DRUG NAME=isocarboxazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NNCc2ccccc2)no1 INCHI=InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) INCHIAUX=XKFPYPQQHFEXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135176 SCANS=5452 46.994919 0.1 51.0229 0.145 59.023815 0.136 61.010517 0.164 62.018402 0.19 63.02293 0.244 65.038445 6.427 65.042267 0.154 89.038719 0.093 91.046936 0.239 91.054047 100.0 91.060036 1.155 91.06443 1.454 91.067223 0.97 91.07135 0.397 91.074966 0.186 91.079018 0.133 123.938889 0.271 132.080826 0.667 153.949631 0.492 171.960342 0.208 173.524811 0.106 183.94252 0.163 213.952759 0.132 232.108871 2.208 END IONS BEGIN IONS TITLE=CCMSLIB00010135177 PEPMASS=232.108 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=MCE-DRUG NAME=isocarboxazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NNCc2ccccc2)no1 INCHI=InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) INCHIAUX=XKFPYPQQHFEXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135177 SCANS=5453 46.994919 0.107 51.0229 0.154 61.010509 0.151 62.018402 0.202 63.02293 0.26 65.038437 6.832 65.042267 0.163 89.038719 0.098 91.054039 100.0 91.060051 1.228 91.064438 1.478 91.06723 0.885 91.07132 0.365 123.938889 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010135178 PEPMASS=232.108 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=MCE-DRUG NAME=isocarboxazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NNCc2ccccc2)no1 INCHI=InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) INCHIAUX=XKFPYPQQHFEXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135178 SCANS=5454 59.023815 0.142 65.038643 0.106 91.046936 0.25 91.054077 100.0 91.06002 1.045 91.06443 1.34 91.067215 0.87 91.071434 0.415 91.078979 0.138 132.08075 0.698 153.949799 0.464 171.960358 0.212 173.524811 0.111 183.942764 0.164 213.952759 0.138 232.108902 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010135179 PEPMASS=232.108 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=MCE-DRUG NAME=isocarboxazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NNCc2ccccc2)no1 INCHI=InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) INCHIAUX=XKFPYPQQHFEXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135179 SCANS=5455 61.010521 0.164 65.038635 0.163 91.054024 100.0 91.060028 1.137 91.064415 1.454 91.067215 0.97 91.071289 0.334 91.074966 0.186 91.079056 0.133 132.080917 0.475 153.949493 0.492 171.960342 0.208 183.942291 0.163 232.108734 0.507 END IONS BEGIN IONS TITLE=CCMSLIB00010135180 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135180 SCANS=5456 41.026085 0.401 41.038654 0.695 41.521687 0.241 42.033905 0.446 43.017899 7.773 44.049591 0.283 45.044697 0.954 50.01516 0.439 51.022972 16.52 53.013493 0.113 53.038616 1.682 54.033863 0.559 55.017906 0.159 55.05426 1.041 60.044361 0.812 65.038567 25.714001 65.040581 0.242 66.046402 6.875 67.041641 6.591 67.054184 7.261 68.049408 0.955 70.028709 0.205 71.023956 0.302 75.022881 0.214 77.038544 13.552 77.040543 0.25 78.033813 0.684 79.041672 0.141 79.054237 0.234 80.049431 5.735 81.033478 0.202 81.057274 0.315 82.04129 1.144 82.065086 4.847 83.049065 1.885 83.060356 0.322 87.055305 1.601 91.041649 0.45 92.025658 0.555 92.049446 16.304001 92.05201 0.29 93.033463 10.289 93.036034 0.182 93.057281 18.85 93.059906 0.304 94.028732 0.393 94.061562 0.171 94.065094 49.266998 94.067924 0.666 94.071678 0.376 94.075562 0.364 95.049118 14.077 95.085457 0.253 96.044373 1.029 102.033783 0.244 105.044701 1.741 105.069855 0.285 106.065079 0.255 107.085548 0.217 108.044411 0.728 108.06823 0.576 109.052208 1.032 109.075989 9.065 110.036232 0.826 110.060013 8.384 110.062271 0.149 110.083824 0.128 111.031479 0.567 111.044037 3.752 112.039261 0.206 118.065155 0.214 119.060371 1.802 120.04438 38.185001 120.046936 0.391 120.049377 0.296 120.052818 0.576 121.028358 0.37 122.060005 0.373 122.096436 3.13 123.080383 0.721 124.039345 0.128 125.070999 0.132 126.054947 0.332 133.07608 0.778 134.059906 0.606 136.075714 16.378 136.078247 0.241 137.04715 7.173 137.070953 11.745 137.073318 0.166 138.051758 0.133 138.054977 21.839001 138.05748 0.252 138.061157 0.13 138.09137 2.37 139.039001 1.897 139.075409 2.33 140.070694 1.998 146.096481 0.252 149.710876 0.134 149.713974 0.328 149.7155 0.573 149.719498 0.235 151.086731 0.914 152.070755 0.322 154.086212 0.356 155.081436 0.219 156.065552 0.591 161.071045 1.321 162.055084 4.436 164.107361 0.765 166.053375 0.675 166.060699 0.444 166.075668 0.267 166.078049 0.615 166.086365 100.0 166.094574 0.748 166.096939 0.222 166.099228 0.127 166.113052 0.418 166.119247 0.584 167.07045 1.813 173.523651 0.344 173.526947 0.359 179.081711 5.784 180.06572 2.589 183.113068 1.621 184.097015 0.642 190.086227 0.131 207.113312 0.408 208.097076 36.089001 225.123672 23.257999 225.149826 0.273 226.107727 4.335 243.134216 3.068 296.186035 1.25 313.212219 1.324 END IONS BEGIN IONS TITLE=CCMSLIB00010135181 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135181 SCANS=5457 43.017757 1.181 44.049614 0.312 45.044636 1.052 60.044338 0.895 65.038399 3.71 67.053993 3.897 68.049294 1.036 77.038254 0.473 80.049187 1.329 82.064896 1.236 83.048889 0.89 87.055336 1.765 92.049248 6.131 93.033302 8.284 93.057091 5.088 94.064941 28.281 94.071678 0.415 94.075562 0.401 95.04895 3.548 105.044403 0.309 108.044449 0.411 109.07592 5.608 110.059883 5.411 111.043999 1.361 119.060341 1.148 120.044357 35.476002 120.052818 0.635 122.096527 1.665 133.076187 0.53 134.059647 0.575 136.075775 9.026 137.046982 1.099 137.070969 6.116 138.054947 9.093 138.091446 0.766 139.039108 0.662 139.075455 1.535 140.07074 2.203 151.087173 0.34 152.070969 0.355 161.071091 0.883 162.055206 4.889 164.107681 0.844 166.053375 0.744 166.060699 0.49 166.086487 100.0 166.113052 0.461 166.119247 0.644 167.070587 1.998 173.527206 0.396 179.081741 6.376 180.06575 2.854 183.11322 0.873 184.097122 0.708 207.113617 0.45 208.097092 39.783001 225.123657 25.638 225.149826 0.3 226.107742 4.778 243.134216 3.383 296.186035 1.378 313.212219 1.459 END IONS BEGIN IONS TITLE=CCMSLIB00010135182 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135182 SCANS=5458 43.017757 3.328 45.044636 2.965 60.044212 2.522 65.038399 10.457 67.053993 10.984 68.049294 2.92 77.038254 1.333 80.049187 3.747 82.064896 3.484 83.048889 2.508 92.049248 17.281 93.033295 23.35 93.057091 14.342 94.064903 79.718002 94.071678 1.169 94.075562 1.13 95.048935 10.001 105.044403 0.871 108.044449 1.159 109.075905 15.808 110.059883 15.252 111.043953 3.837 119.060188 3.236 120.044289 100.0 120.052818 1.79 122.096359 1.029 133.076187 1.493 134.059647 1.621 136.075546 1.611 137.046982 3.097 137.070892 17.239 138.054886 25.632 138.091446 2.16 152.070969 1.001 161.071198 0.911 162.055237 3.242 166.086456 29.440001 173.527527 1.106 END IONS BEGIN IONS TITLE=CCMSLIB00010135183 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135183 SCANS=5459 87.055359 1.628 94.065224 2.117 120.044434 8.445 122.096565 1.299 136.075638 7.767 137.070892 3.269 138.054993 1.422 139.075256 0.92 140.070572 2.03 162.055161 4.652 164.108139 0.675 166.086395 100.0 166.119217 0.867 167.070587 1.984 179.08165 7.606 180.065567 2.677 183.113571 0.621 208.097015 77.357002 225.123581 55.028999 226.10762 5.821 243.134216 7.26 296.185974 2.958 313.212219 3.132 END IONS BEGIN IONS TITLE=CCMSLIB00010135184 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135184 SCANS=5460 44.049614 0.312 60.044483 0.784 87.055321 1.765 93.033546 0.301 94.065178 3.592 95.04911 0.415 109.076233 0.367 111.044205 0.315 119.060608 0.658 120.044518 12.477 122.09655 1.665 136.075836 9.026 137.071075 5.524 138.055176 2.217 139.039108 0.662 139.0755 1.535 140.070816 2.203 151.087173 0.34 161.071045 0.883 162.055222 4.889 164.107513 0.844 166.053375 0.744 166.060699 0.49 166.086517 100.0 166.113052 0.461 166.119263 0.644 167.070587 1.998 173.526871 0.396 179.081802 6.376 180.065842 2.854 183.113098 0.873 184.097122 0.708 207.113617 0.45 208.097168 39.783001 225.123795 14.618 225.149826 0.3 226.107819 4.778 243.134216 1.968 296.186127 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135185 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135185 SCANS=5461 43.017792 2.814 45.044727 2.33 60.044209 2.664 65.038399 11.266 67.054024 11.518 68.049194 3.262 80.049095 3.086 82.064934 4.099 83.048897 2.809 92.049248 19.136999 93.033272 24.201 93.05706 13.173 94.064888 78.753998 94.07222 2.454 95.048889 10.024 108.044479 2.216 109.075897 14.883 110.059814 12.479 111.043968 3.358 119.060158 3.625 120.04425 100.0 137.046936 4.026 137.070877 16.563999 138.054825 25.207001 162.054962 2.955 166.086349 27.396999 END IONS BEGIN IONS TITLE=CCMSLIB00010135186 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135186 SCANS=5462 87.055389 1.618 94.065231 1.719 120.044373 10.542 136.075607 7.788 137.070908 3.582 140.070877 2.144 162.055038 4.471 166.086411 100.0 179.081482 7.889 180.065536 2.297 208.097 87.017998 225.12352 54.473 226.107559 7.418 243.134277 8.903 296.186218 2.913 313.211914 3.588 END IONS BEGIN IONS TITLE=CCMSLIB00010135187 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=MCE-DRUG NAME=oseltamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010135187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135187 SCANS=5463 44.049614 0.312 60.044495 0.784 87.055344 1.765 93.033546 0.301 94.065224 3.592 95.04911 0.415 109.076233 0.367 111.044205 0.315 119.060608 0.658 120.044548 12.477 122.096581 1.665 136.075882 9.026 137.071136 5.524 138.055191 2.217 139.039124 0.662 139.075516 1.535 140.070908 2.203 151.087173 0.34 161.07132 0.883 162.055252 4.889 164.107513 0.844 166.053375 0.744 166.060699 0.49 166.086578 100.0 166.113052 0.461 166.119293 0.644 167.070679 1.998 173.526489 0.396 179.081848 6.376 180.065887 2.854 183.113052 0.873 184.097351 0.708 207.113617 0.45 208.097229 39.783001 225.123886 14.618 225.149826 0.3 226.107895 4.778 243.134216 1.968 296.186096 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135188 PEPMASS=462.144 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=MCE-DRUG NAME=azlocillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 INCHIAUX=JTWOMNBEOCYFNV-NFFDBFGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135188 SCANS=5464 42.033928 21.85 44.049541 3.528 44.979401 0.314 51.02298 8.29 53.038624 1.008 59.060413 0.254 60.04446 0.869 65.038605 0.396 70.028748 85.648003 70.030975 0.8 70.065178 0.624 77.038582 12.263 79.054237 35.199001 79.056366 0.541 85.039688 3.325 87.026245 1.29 87.055252 5.37 90.046356 0.325 91.054214 1.166 95.049149 12.918 103.05426 0.846 104.0495 4.527 105.033531 11.335 105.044769 1.816 105.069923 9.522 106.0597 0.26 106.061882 0.348 106.065163 100.0 106.068573 0.99 113.034599 7.537 114.000893 1.559 114.037247 2.762 115.054176 0.207 117.057365 0.612 118.065178 1.236 130.061035 13.999 130.065216 0.773 131.045212 17.389999 131.047592 0.18 132.044464 34.935001 132.046844 0.366 132.050293 0.261 132.080795 2.797 146.060165 0.648 147.091553 0.188 149.059601 0.221 149.708694 0.354 149.713806 0.57 149.715424 1.34 149.723373 0.413 149.731766 0.192 160.042755 1.627 173.518509 0.671 173.521927 0.644 173.524597 0.742 173.5289 0.562 174.054916 1.116 175.075195 0.248 175.086868 67.514 175.09584 0.466 176.070572 0.359 190.08638 2.606 192.047867 1.401 218.04277 0.659 218.076675 0.305 218.080261 0.534 218.082962 0.477 218.092697 98.07 218.102737 0.504 218.105087 0.749 218.117294 0.452 218.142059 0.758 221.059814 0.21 222.06778 0.412 246.087524 13.439 249.05481 0.233 250.062653 0.658 251.070572 0.361 265.05014 0.261 265.086243 0.622 293.081207 1.127 295.096924 0.275 303.108917 1.204 323.091614 1.023 384.144775 1.468 462.145294 0.805 END IONS BEGIN IONS TITLE=CCMSLIB00010135189 PEPMASS=462.144 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=MCE-DRUG NAME=azlocillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 INCHIAUX=JTWOMNBEOCYFNV-NFFDBFGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135189 SCANS=5465 42.033947 0.415 60.044525 0.568 70.02874 8.364 70.065239 0.636 79.05423 2.349 85.039864 0.426 87.055199 2.905 91.054192 1.189 105.070168 0.586 106.065186 44.784 113.034676 0.544 114.000893 1.589 114.037285 2.528 118.065178 1.261 130.060959 14.274 131.045303 13.44 132.044571 10.867 132.080612 0.497 146.060165 0.661 149.714478 1.157 160.042709 1.659 173.518509 0.685 173.521896 0.657 173.5289 0.573 174.054916 1.138 175.087021 30.742001 190.086502 1.09 192.047867 1.428 218.04277 0.671 218.092697 100.0 218.117294 0.461 218.142059 0.773 246.087524 13.703 303.108917 1.228 384.144775 1.497 462.145294 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010135190 PEPMASS=462.144 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=MCE-DRUG NAME=azlocillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 INCHIAUX=JTWOMNBEOCYFNV-NFFDBFGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135190 SCANS=5466 42.033947 0.927 60.044525 1.269 70.02874 18.676001 70.065239 1.42 79.05423 5.245 85.039864 0.952 87.055328 6.487 91.054192 2.656 105.070168 1.309 106.065186 100.0 113.034676 1.215 114.000893 3.549 114.037285 5.644 118.065178 2.815 130.061279 7.223 131.045303 30.011999 132.044571 24.264999 132.080612 1.111 146.060165 1.476 160.04303 2.462 173.521896 1.467 175.087006 68.644997 190.086502 2.435 218.093033 30.103001 218.117294 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010135191 PEPMASS=462.144 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=MCE-DRUG NAME=azlocillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 INCHIAUX=JTWOMNBEOCYFNV-NFFDBFGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135191 SCANS=5467 87.055161 1.122 130.061005 13.613 160.042648 1.764 173.518509 0.794 192.047989 0.663 218.042786 0.749 218.092606 100.0 218.142136 0.809 246.087479 15.89 303.108917 1.424 384.144104 1.736 462.145294 0.951 END IONS BEGIN IONS TITLE=CCMSLIB00010135192 PEPMASS=462.144 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=MCE-DRUG NAME=azlocillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 INCHIAUX=JTWOMNBEOCYFNV-NFFDBFGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135192 SCANS=5468 87.054932 1.293 130.060837 14.274 149.714478 1.157 160.042542 1.659 173.5289 0.573 174.054916 1.138 175.087677 0.451 192.047821 1.428 218.04277 0.671 218.092728 100.0 218.141998 0.773 246.087677 4.8 384.145477 1.417 END IONS BEGIN IONS TITLE=CCMSLIB00010135193 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135193 SCANS=5469 83.048927 9.577 97.064529 5.366 127.042625 16.396 140.050537 21.794001 149.702438 3.906 149.706177 2.667 149.7099 4.659 149.71431 17.855 149.717499 20.129999 149.722504 4.951 149.728119 3.798 164.050537 17.938999 165.058029 7.012 173.520172 11.305 173.522369 12.575 173.525894 12.585 173.527969 11.495 173.532166 7.991 188.087173 17.662001 201.094818 20.348 215.025223 11.928 217.041016 47.882999 227.059158 18.358999 227.097595 8.123 228.105988 11.613 229.114151 5.665 231.057281 7.886 235.051926 11.94 240.066711 5.511 243.057175 34.887001 257.07312 5.76 259.136963 21.591999 261.078674 5.453 269.072144 9.282 272.058777 7.29 273.067291 52.976002 275.083252 15.471 283.088348 61.941002 286.147888 11.328 287.083221 9.625 289.099579 6.605 291.076263 5.36 301.098846 100.0 305.092834 10.839 314.142456 7.662 319.109589 17.879999 325.134857 18.136999 343.145874 53.437 568.191162 59.870998 586.202148 69.420998 END IONS BEGIN IONS TITLE=CCMSLIB00010135194 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135194 SCANS=5470 83.048927 9.577 97.064529 5.366 127.042625 16.396 140.050537 21.794001 149.715866 5.682 164.050537 17.938999 165.058029 7.012 173.520172 11.305 173.522705 12.575 173.52533 12.585 173.527969 11.495 173.532166 7.991 188.087173 17.662001 201.094818 20.348 215.025223 11.928 217.041016 47.882999 227.059158 18.358999 227.097595 8.123 228.105988 11.613 229.114151 5.665 231.057281 7.886 235.051926 11.94 240.066711 5.511 243.057175 34.887001 257.07312 5.76 259.136963 21.591999 261.078674 5.453 269.072144 9.282 272.058777 7.29 273.067291 52.976002 275.083252 15.471 283.088348 61.941002 286.147888 11.328 287.083221 9.625 289.099579 6.605 291.076263 5.36 301.098846 100.0 305.092834 10.839 314.142456 7.662 319.109589 17.879999 325.134857 18.136999 343.145874 53.437 568.191162 59.870998 586.202148 69.420998 END IONS BEGIN IONS TITLE=CCMSLIB00010135195 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135195 SCANS=5471 83.048927 9.577 97.064529 5.366 127.042625 16.396 140.050537 21.794001 149.715866 5.682 164.050537 17.938999 165.058029 7.012 173.522705 12.575 188.087173 17.662001 201.094818 20.348 215.025223 11.928 217.041016 47.882999 227.059158 18.358999 227.097595 8.123 228.105988 11.613 229.114151 5.665 231.057281 7.886 235.051926 11.94 240.066711 5.511 243.057175 34.887001 257.07312 5.76 259.136963 21.591999 261.078674 5.453 269.072144 9.282 272.058777 7.29 273.067291 52.976002 275.083252 15.471 283.088348 61.941002 286.147888 11.328 287.083221 9.625 289.099579 6.605 291.076263 5.36 301.098846 100.0 305.092834 10.839 314.142456 7.662 319.109589 17.879999 325.134857 18.136999 343.145874 53.437 END IONS BEGIN IONS TITLE=CCMSLIB00010135196 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135196 SCANS=5472 173.520172 18.881001 173.527969 19.200001 568.190918 100.0 586.202698 20.483 END IONS BEGIN IONS TITLE=CCMSLIB00010135197 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135197 SCANS=5473 173.52533 18.129 173.532166 11.511 568.191772 30.25 586.202026 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135198 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135198 SCANS=5474 83.048927 9.577 97.064529 5.366 127.042671 16.396 140.050476 21.794001 164.050476 17.938999 165.058029 7.012 173.522705 12.575 188.087082 17.662001 201.094818 20.348 215.025223 11.928 217.040939 47.882999 227.059235 18.358999 227.097595 8.123 228.105988 11.613 229.114151 5.665 231.057281 7.886 235.051498 11.94 240.066711 5.511 243.057098 34.887001 257.07312 5.76 259.136963 21.591999 261.078674 5.453 269.072144 9.282 272.058777 7.29 273.0672 52.976002 275.082916 15.471 283.088196 61.941002 286.147888 11.328 287.083221 9.625 289.099579 6.605 291.076263 5.36 301.098694 100.0 305.092834 10.839 314.142456 7.662 319.109314 17.879999 325.134857 18.136999 343.145508 53.437 END IONS BEGIN IONS TITLE=CCMSLIB00010135199 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135199 SCANS=5475 173.520172 18.881001 568.190613 100.0 586.202698 20.483 END IONS BEGIN IONS TITLE=CCMSLIB00010135200 PEPMASS=586.2 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=MCE-DRUG NAME=Cadazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1 INCHIAUX=XWFCFMXQTBGXQW-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135200 SCANS=5476 173.532166 11.511 568.191772 30.25 586.202026 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135201 PEPMASS=248.05 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=MCE-DRUG NAME=Emtricitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 INCHIAUX=XQSPYNMVSIKCOC-NTSWFWBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135201 SCANS=5477 40.018299 0.11 41.038582 0.083 42.033894 0.125 43.029186 0.244 44.01318 0.143 44.979347 2.256 44.981602 0.06 45.033459 0.26 46.992867 0.156 46.994949 0.485 47.016674 0.18 48.024498 0.321 55.017796 0.145 55.029167 0.141 56.013165 0.675 57.987167 0.034 58.006603 0.055 58.008804 22.787001 58.011257 0.094 58.01347 0.025 58.028793 0.061 60.024456 4.444 61.01054 0.788 62.018509 0.042 62.04015 0.114 65.013481 0.393 66.021294 0.057 67.029114 1.954 68.013138 0.029 69.008385 0.476 70.008804 0.259 71.024017 0.113 72.024422 0.054 73.010513 2.335 74.98983 0.164 76.019402 0.048 85.019707 8.789 85.022049 0.154 86.003716 0.111 87.035339 8.751 87.037804 0.13 88.019554 0.024 91.021111 0.057 92.024406 0.147 93.0084 0.041 101.005455 1.166 103.030281 0.118 112.030663 4.178 112.035217 0.036 113.004761 0.025 113.007912 0.048 113.012169 0.072 113.014633 31.208 113.018227 0.296 113.021179 0.12 113.023277 0.038 113.02581 0.025 129.999527 0.021 130.018097 0.241 130.020508 0.035 130.023773 0.07 130.025833 0.048 130.029007 0.031 130.03215 0.083 130.035355 0.53 130.041153 100.0 130.043503 1.018 130.045639 1.098 130.048553 0.279 130.051895 0.028 130.054688 0.085 130.05925 0.495 130.063843 0.448 130.067856 0.019 130.070343 0.16 130.076859 0.088 130.081085 0.018 130.083237 0.042 130.143188 0.025 131.025208 0.268 248.050964 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010135202 PEPMASS=248.05 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=MCE-DRUG NAME=Emtricitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 INCHIAUX=XQSPYNMVSIKCOC-NTSWFWBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135202 SCANS=5478 41.038551 0.173 42.033772 0.129 44.979321 4.734 44.981602 0.127 45.033459 0.545 46.994938 1.018 55.017784 0.305 58.008682 0.755 60.0243 0.409 61.01054 1.652 62.018509 0.088 67.028999 0.201 73.01049 4.9 74.98983 0.345 85.019554 0.922 87.035187 4.103 91.021111 0.119 101.00544 2.445 103.030289 0.154 112.030502 1.188 113.014503 10.468 113.022194 0.123 130.018097 0.506 130.041077 100.0 130.059128 1.039 130.063889 0.939 130.070343 0.336 130.076859 0.184 130.083237 0.088 131.025085 0.337 248.050964 0.475 END IONS BEGIN IONS TITLE=CCMSLIB00010135203 PEPMASS=248.05 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=MCE-DRUG NAME=Emtricitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 INCHIAUX=XQSPYNMVSIKCOC-NTSWFWBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135203 SCANS=5479 41.03854 0.324 42.033772 0.241 44.979321 8.844 44.981602 0.237 44.982655 0.17 45.033459 1.019 46.994938 1.901 55.017784 0.57 58.008682 1.41 60.0243 0.764 61.010544 3.087 62.018509 0.164 67.028999 0.375 73.010498 9.154 74.98983 0.645 85.019554 1.722 87.035179 7.666 91.021049 0.209 101.00547 1.582 103.030289 0.288 112.030502 2.22 113.014503 19.558001 113.022194 0.23 130.018143 0.598 130.041138 100.0 130.059265 0.828 130.064041 0.825 130.070465 0.326 131.025085 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010135204 PEPMASS=248.05 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=MCE-DRUG NAME=Emtricitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 INCHIAUX=XQSPYNMVSIKCOC-NTSWFWBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135204 SCANS=5480 41.038567 0.102 73.010521 0.383 91.021156 0.107 101.005463 1.772 130.018127 0.506 130.041092 100.0 130.059265 0.88 130.063919 0.939 130.07045 0.336 130.076538 0.161 130.083237 0.088 248.050964 0.475 END IONS BEGIN IONS TITLE=CCMSLIB00010135205 PEPMASS=248.05 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=MCE-DRUG NAME=Emtricitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 INCHIAUX=XQSPYNMVSIKCOC-NTSWFWBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135205 SCANS=5481 44.979359 0.083 61.010494 0.19 73.010445 0.741 87.035393 0.091 91.021118 0.12 101.005417 2.462 113.014458 0.164 130.018051 0.499 130.041031 100.0 130.05896 1.046 130.063782 0.884 130.070145 0.312 130.077148 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010135206 PEPMASS=255.109 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=MCE-DRUG NAME=dyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O INCHI=InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 INCHIAUX=KSCFJBIXMNOVSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135206 SCANS=5482 42.033901 22.811001 45.033379 0.438 45.268162 0.227 54.02129 0.811 54.033844 0.249 55.029102 0.458 57.033283 1.132 61.010551 0.505 62.018433 0.202 62.98991 0.222 67.02906 0.503 68.03688 0.355 69.044693 20.249001 70.941841 0.166 75.043892 0.398 79.021042 0.823 81.04467 0.577 83.023972 1.218 84.044266 0.398 93.044785 0.24 94.039955 0.546 95.023949 0.392 96.055595 13.789 97.039619 0.611 98.897461 2.62 108.055618 0.404 109.0271 1.999 110.071304 0.345 120.055649 0.249 122.058685 0.186 124.050537 56.198002 124.054123 0.544 124.057495 0.238 132.960785 0.668 137.08226 0.467 142.06105 2.385 148.955902 0.672 149.715378 0.612 160.880341 0.346 161.888 1.754 170.092575 0.364 173.523727 0.368 176.911499 2.108 176.950714 0.475 179.898926 0.583 181.062744 0.482 181.072174 100.0 181.081726 0.792 194.92157 0.831 194.961014 0.55 198.086746 0.475 237.098694 0.803 255.109146 13.765 END IONS BEGIN IONS TITLE=CCMSLIB00010135207 PEPMASS=255.109 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=MCE-DRUG NAME=dyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O INCHI=InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 INCHIAUX=KSCFJBIXMNOVSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135207 SCANS=5483 42.033733 5.219 45.033379 1.162 57.033283 3.003 61.010471 1.339 69.044472 7.22 75.043892 1.055 79.021042 2.184 84.044266 1.056 96.055374 11.728 124.050385 50.069 132.960724 1.773 142.060944 6.327 148.955902 1.782 161.887817 1.276 170.092575 0.965 173.52269 0.976 176.911316 3.165 176.950714 1.26 179.899017 1.547 181.072189 100.0 194.92157 2.205 194.961014 1.46 198.086746 1.261 237.098694 2.129 255.109146 36.522999 END IONS BEGIN IONS TITLE=CCMSLIB00010135208 PEPMASS=255.109 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=MCE-DRUG NAME=dyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O INCHI=InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 INCHIAUX=KSCFJBIXMNOVSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135208 SCANS=5484 42.033733 10.423 45.033379 2.321 57.033241 5.999 61.010471 2.674 69.044472 14.42 75.043839 2.108 79.02095 4.362 84.044266 2.109 96.055374 23.423 124.050377 100.0 142.060944 12.637 161.887817 2.548 179.899017 3.09 181.072205 36.966999 END IONS BEGIN IONS TITLE=CCMSLIB00010135209 PEPMASS=255.109 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=MCE-DRUG NAME=dyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O INCHI=InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 INCHIAUX=KSCFJBIXMNOVSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135209 SCANS=5485 57.033367 1.503 75.043961 0.914 79.020935 1.36 124.050415 5.366 132.960724 1.773 148.955826 1.782 170.092575 0.965 173.52269 0.976 176.911423 3.165 181.072159 100.0 194.921509 1.517 198.086746 1.261 237.098587 1.156 255.109451 8.493 END IONS BEGIN IONS TITLE=CCMSLIB00010135210 PEPMASS=255.109 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=MCE-DRUG NAME=dyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O INCHI=InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 INCHIAUX=KSCFJBIXMNOVSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135210 SCANS=5486 79.021278 2.471 148.956055 1.631 176.911102 2.485 176.950714 2.087 181.07225 100.0 194.9216 3.651 194.961014 2.418 237.098755 3.526 255.10907 60.485001 END IONS BEGIN IONS TITLE=CCMSLIB00010135211 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135211 SCANS=5487 41.025967 1.96 42.031586 0.335 42.033798 43.681999 42.036346 1.6 51.023022 0.828 53.038654 0.335 56.0494 39.960999 56.053143 1.131 62.015144 0.294 63.022991 1.216 65.038651 0.513 72.984009 0.804 74.999596 0.286 75.023033 0.17 76.030739 0.188 77.038643 0.348 78.046463 0.375 84.532768 0.327 84.537971 0.226 89.038651 3.007 90.046471 1.212 91.054298 2.731 95.049225 2.306 98.999657 1.482 102.046478 0.334 103.054276 2.689 104.049583 0.24 104.062134 0.613 105.044861 0.309 115.054314 0.942 117.057419 0.538 118.065216 2.56 119.086151 0.252 125.015282 10.823 126.046425 0.48 127.054359 0.178 128.062164 1.514 129.069885 1.307 130.065231 0.443 130.077744 2.4 137.01535 2.858 139.031021 3.82 141.070114 0.242 142.065247 0.422 143.085709 0.758 145.065094 0.27 145.076157 9.385 149.713669 0.281 149.716354 0.558 152.062149 0.161 154.065247 0.383 155.07309 0.361 157.076157 1.373 165.046814 3.598 167.062668 1.277 169.076401 0.958 170.096741 0.689 171.091888 2.202 173.5159 0.329 173.521103 0.152 173.523773 0.551 173.531128 0.389 182.084335 0.304 194.068161 0.175 194.073395 31.319 197.107712 6.798 226.134567 0.507 281.08551 1.42 338.046539 0.572 338.065613 0.492 338.142059 100.0 338.218475 0.458 338.238159 0.745 338.266113 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010135212 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135212 SCANS=5488 41.025967 1.96 42.031586 0.335 42.033791 43.681999 42.036346 1.6 56.049374 39.960999 56.053143 1.131 84.532768 0.327 84.537971 0.226 91.054176 0.758 103.05407 0.474 118.065109 0.681 119.086151 0.252 125.015228 8.071 129.069885 1.307 130.077728 2.4 137.01535 2.858 139.030975 3.82 145.076111 5.901 157.076141 1.373 165.046799 3.598 167.062668 1.277 169.076401 0.958 170.09671 0.523 171.091888 2.202 173.5159 0.329 173.524567 0.551 173.531128 0.389 194.07338 31.319 197.107758 5.287 226.134567 0.507 281.08551 1.42 338.046539 0.572 338.065613 0.492 338.142059 100.0 338.218475 0.458 338.238159 0.745 338.266113 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010135213 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135213 SCANS=5489 41.025997 4.487 42.031586 0.766 42.033813 100.0 42.036049 2.363 42.037003 2.383 56.049412 58.205002 56.052872 0.955 56.05434 1.13 91.05423 1.734 103.05407 1.086 118.065109 1.559 125.015289 18.476999 129.069977 2.993 130.077789 5.494 137.015381 6.544 139.031021 8.345 145.076157 10.833 157.076202 3.144 165.04689 5.52 169.076401 2.193 170.09671 1.197 171.091934 3.186 173.524567 1.261 194.073563 1.729 197.10791 9.051 281.085358 2.389 END IONS BEGIN IONS TITLE=CCMSLIB00010135214 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135214 SCANS=5490 42.03397 2.611 56.049572 5.537 84.532768 0.327 84.537971 0.226 91.054344 0.225 119.086151 0.252 125.015266 0.307 145.076187 1.762 165.046921 0.335 167.062759 0.694 171.092178 0.318 173.5159 0.329 173.532089 0.287 194.073349 31.319 197.107315 0.52 226.134567 0.507 338.046539 0.572 338.065613 0.492 338.142029 100.0 338.218475 0.458 338.238159 0.745 338.266113 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010135215 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135215 SCANS=5491 41.025909 2.736 42.033752 98.156998 42.035923 4.004 42.036846 2.723 56.049324 100.0 56.05262 2.831 56.054234 2.474 91.054047 1.489 125.015167 19.271 129.06958 1.088 130.07753 1.688 137.015213 1.291 139.03093 9.56 145.07605 14.768 157.076019 1.61 165.046738 9.003 167.062607 3.196 171.091812 5.51 173.530411 0.974 194.073425 34.688 197.107697 13.231 281.085632 3.554 338.14328 5.495 END IONS BEGIN IONS TITLE=CCMSLIB00010135221 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135221 SCANS=5497 40.518013 0.235 41.038715 0.325 42.033928 0.159 50.015228 0.429 51.004181 9.472 51.023037 3.301 52.030865 1.481 53.038677 0.798 54.010136 0.094 55.017944 0.946 55.264896 0.131 56.049568 0.19 57.013584 0.467 58.960529 0.356 59.029274 0.138 62.015163 0.233 63.022991 4.836 65.019791 0.606 65.038635 21.367001 65.04129 0.097 66.033913 0.259 66.046471 0.193 67.041725 0.42 68.99472 0.521 74.015137 0.15 75.023003 0.955 76.030853 0.245 77.038643 4.313 78.046463 37.702999 78.048538 0.525 79.021255 0.202 79.054283 2.5 81.013557 0.262 81.0336 0.27 82.021385 0.108 83.029221 1.257 84.037003 0.097 87.02298 0.469 88.030823 0.15 89.038651 6.706 90.046486 4.541 91.054306 44.443001 91.056877 0.691 92.062096 0.33 95.010399 0.502 95.049248 10.063 96.037048 0.26 97.044861 0.344 99.023041 0.346 101.038673 0.342 103.054352 0.731 105.033592 0.295 105.044861 1.35 106.041405 4.684 107.029259 2.457 107.04924 18.552999 107.052917 0.249 108.037079 1.954 109.04493 10.125 109.064873 0.443 113.039024 0.432 114.046539 0.182 115.054352 30.202 115.056572 0.309 115.059059 0.256 116.049591 0.65 119.049271 0.683 120.037102 0.358 120.057022 0.141 121.044952 0.316 122.040169 0.232 122.052734 0.284 123.035461 0.212 123.060547 0.864 125.038727 1.062 126.033997 0.187 127.035507 0.291 129.044876 0.561 130.065353 0.307 132.057297 0.136 133.044968 8.124 133.047119 0.135 134.040192 0.493 134.052795 1.611 134.06015 0.138 135.04805 6.659 135.060608 11.079 135.06311 0.179 136.055847 1.452 140.049637 0.655 141.05748 0.953 142.05899 0.137 142.065369 6.328 143.049347 0.474 144.044617 0.19 145.045059 0.406 146.040268 1.309 146.052841 0.53 147.04808 0.583 148.055832 0.175 149.063751 0.121 149.7034 0.161 149.707443 0.106 149.710495 0.178 149.713638 0.249 149.716431 0.477 149.719284 0.159 149.723114 0.153 149.728622 0.186 150.071564 7.753 152.050949 0.118 153.044968 0.23 153.051132 0.25 154.040192 0.339 160.055984 1.478 160.076065 0.124 161.063797 11.368 162.061356 0.273 162.063644 0.64 162.071594 100.0 162.07959 0.664 162.081924 0.215 162.08429 0.232 163.055664 1.805 164.050919 0.757 173.051102 0.246 173.057663 0.1 173.521698 0.236 173.524429 0.326 173.529892 0.238 201.052322 0.159 221.045975 0.36 221.048874 0.131 221.058899 57.52 221.068878 0.237 221.071625 0.301 221.07547 0.147 250.025024 0.31 250.085587 41.48 382.125732 0.268 399.150543 2.607 END IONS BEGIN IONS TITLE=CCMSLIB00010135222 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135222 SCANS=5498 78.046562 0.739 79.021255 0.392 91.054337 8.064 106.041504 0.814 107.049324 1.733 109.045044 0.37 115.05439 6.064 133.045166 0.429 135.048569 0.549 135.060669 4.979 136.055801 0.913 142.06546 4.003 150.071548 5.948 161.063766 3.6 162.071625 66.470001 163.056183 0.416 173.051102 0.478 173.52272 0.587 173.529892 0.463 221.058975 100.0 250.025024 0.602 250.085587 80.665001 382.125732 0.521 399.150543 5.069 END IONS BEGIN IONS TITLE=CCMSLIB00010135223 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135223 SCANS=5499 78.046562 0.739 91.054337 8.064 106.041504 0.814 107.049324 1.733 109.045044 0.37 115.05439 6.064 133.045166 0.429 135.048569 0.549 135.060669 4.979 136.055771 0.913 142.06546 4.003 150.071686 3.16 161.063766 3.6 162.071671 61.508999 163.056183 0.416 173.051102 0.478 173.523285 0.587 221.058975 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135224 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135224 SCANS=5500 79.021255 0.59 136.055893 1.029 150.071503 6.289 162.071594 100.0 173.522125 0.85 173.529709 0.538 221.058899 98.809998 250.085434 58.688 END IONS BEGIN IONS TITLE=CCMSLIB00010135225 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135225 SCANS=5501 136.055756 1.061 150.071518 7.374 162.071579 73.261002 173.530045 0.574 221.059219 24.587 250.025024 0.747 250.085663 100.0 382.125732 0.646 399.150543 6.284 END IONS BEGIN IONS TITLE=CCMSLIB00010135226 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135226 SCANS=5502 78.046562 0.739 91.054329 8.064 106.041504 0.814 107.049355 1.733 109.045044 0.37 115.054382 6.064 133.045166 0.429 135.048569 0.549 135.060623 4.979 136.055771 0.913 142.06546 4.003 150.071671 3.16 161.063812 3.6 162.071655 61.508999 163.056183 0.416 173.051102 0.478 173.522415 0.543 221.058945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135227 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135227 SCANS=5503 79.021255 0.59 136.055893 1.029 150.071487 6.289 162.071579 100.0 173.529709 0.538 221.058807 98.809998 250.085281 58.688 END IONS BEGIN IONS TITLE=CCMSLIB00010135228 PEPMASS=399.149 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=MCE-DRUG NAME=Idalopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2 INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2 INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135228 SCANS=5504 136.055756 1.061 150.071396 7.374 162.071518 73.261002 173.530746 0.574 221.059189 24.587 250.025024 0.747 250.085648 100.0 382.125732 0.646 399.150848 6.284 END IONS BEGIN IONS TITLE=CCMSLIB00010135229 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135229 SCANS=5505 41.038708 1.659 42.033939 0.515 42.251003 0.676 43.017941 0.567 43.054356 0.535 44.04961 0.849 50.01524 0.383 51.023033 2.781 53.038673 0.972 55.017941 1.538 55.054317 25.671 56.049576 1.0 57.033566 1.189 57.538761 0.276 58.065239 0.587 62.015194 0.425 63.023022 3.022 65.038658 21.82 66.046425 0.238 67.054298 1.422 68.049515 0.42 69.069946 0.442 70.065216 0.61 71.049248 0.681 75.023079 0.341 77.038628 8.47 78.046494 0.797 79.041664 0.306 79.054283 9.07 80.049553 0.637 81.057312 0.225 81.069946 8.199 82.065224 0.851 83.073097 0.248 83.085587 1.355 84.080887 1.038 89.038666 0.716 90.046471 0.717 91.054298 44.709999 91.057281 0.677 92.062157 0.458 93.07 1.689 94.041512 0.378 94.065193 0.389 95.049225 8.004 95.085709 0.252 96.080894 2.437 97.088753 0.926 98.096542 7.553 99.080696 0.331 100.112251 0.682 102.046532 0.875 103.054314 5.34 104.049545 0.712 104.062119 0.448 105.044846 1.328 105.057442 0.558 105.069984 21.802999 106.065201 0.299 107.049278 2.853 107.085625 7.875 108.057068 0.545 109.064919 1.572 110.096558 4.01 112.112274 0.739 113.038628 0.227 114.091484 0.28 115.054367 13.091 116.062187 5.4 117.057419 1.972 117.07 12.529 118.065231 0.587 119.049332 1.211 119.060516 0.411 119.073105 0.612 119.085663 1.415 120.057106 0.975 120.080933 2.121 121.064934 7.796 122.096565 0.52 124.112312 0.224 126.046616 0.322 128.06218 1.895 128.107269 0.562 129.070038 3.954 130.065292 2.165 130.077835 2.911 130.122971 0.317 131.049316 1.435 131.073166 0.483 131.085724 22.158001 132.057159 1.385 132.080933 1.519 133.052368 2.141 133.064941 17.507 133.101135 0.913 134.06015 1.188 134.072784 0.49 134.096573 1.155 135.068008 1.077 135.080566 43.055 135.083145 0.324 136.075806 0.351 136.112198 0.289 137.059891 0.309 139.054367 0.538 140.049667 0.256 141.057465 0.409 141.070023 0.414 142.065201 0.25 143.073151 0.367 143.085754 1.858 144.057068 0.418 144.080917 1.256 145.052414 0.278 145.064987 1.972 145.088776 0.275 145.101349 43.962002 145.108063 0.379 146.060226 6.141 146.072845 0.25 146.096664 0.407 147.068069 2.75 147.080658 1.637 147.117142 0.293 148.075882 12.723 148.112183 0.312 149.083725 3.821 149.710907 0.319 149.713623 0.883 149.71611 1.744 149.719055 0.647 149.722183 0.284 150.0466 0.796 150.091553 3.61 151.075623 6.289 152.06221 3.057 153.070053 0.302 154.065323 0.571 155.085907 0.204 157.06517 0.479 157.088791 0.774 157.10144 0.294 158.072861 0.209 158.09671 0.49 159.068115 0.623 159.080734 1.092 160.075943 4.435 161.083786 1.074 161.09639 0.804 162.091599 2.45 163.112045 3.12 164.107239 0.997 165.070282 0.331 166.078094 0.264 167.085876 0.446 169.101746 0.256 170.096603 0.355 171.080826 1.744 172.07605 1.205 172.088593 0.317 172.112366 0.317 173.083878 2.222 173.096283 0.226 173.517593 0.613 173.521454 0.779 173.524277 0.809 173.526917 0.254 173.529907 1.202 174.091812 1.05 175.099655 0.383 176.107422 0.626 178.078049 0.572 179.086029 0.307 181.065216 0.267 181.101776 0.248 185.096771 0.26 185.132874 0.238 186.091721 1.734 187.099487 0.404 187.112335 0.224 188.107376 1.122 191.085724 0.262 193.101624 0.686 194.073074 0.89 195.080826 1.11 198.104202 0.269 200.107376 0.928 200.143829 0.207 201.115173 1.049 201.127853 0.229 202.123108 1.219 202.159439 0.628 203.085541 0.221 205.101639 0.307 206.073303 0.312 207.080887 0.557 208.088669 0.654 209.096649 0.979 212.14386 0.61 213.12796 0.652 214.123138 0.424 215.130966 0.509 216.138824 0.924 217.146713 7.873 218.154633 0.331 220.08873 0.245 221.09668 0.658 223.112427 0.96 228.138916 2.06 230.14061 0.434 230.154419 100.0 230.167618 0.726 232.143463 0.462 232.156586 0.269 232.170105 43.124001 232.177017 0.231 235.157364 1.112 238.123215 0.414 248.165054 8.976 251.1436 0.223 263.143433 0.404 265.159027 0.523 279.162689 0.382 280.170258 0.431 297.172821 0.28 362.248077 0.289 380.23114 0.347 380.247253 0.441 380.259247 43.869999 398.270874 2.989 416.281281 0.621 END IONS BEGIN IONS TITLE=CCMSLIB00010135230 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135230 SCANS=5506 55.054176 21.535 79.054108 2.344 81.069809 2.284 83.085182 2.022 91.054115 100.0 98.096397 4.348 105.069832 11.432 117.069809 3.057 121.064774 8.873 131.085495 4.305 133.064941 17.323 133.100937 3.713 135.08049 11.002 145.101028 3.821 147.068192 2.624 148.075821 9.368 149.083725 2.29 150.091537 3.473 160.075974 3.351 162.091599 2.408 173.517593 2.495 173.520355 2.907 173.524033 3.047 173.529907 4.887 230.154617 10.407 232.143463 1.879 232.170197 49.506001 248.165115 12.65 380.26001 11.713 398.270874 12.157 416.281281 2.525 END IONS BEGIN IONS TITLE=CCMSLIB00010135231 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135231 SCANS=5507 55.054176 21.535 79.054108 2.344 81.069809 2.284 83.085182 2.022 91.054123 100.0 98.096443 4.348 105.069832 11.432 117.069809 3.057 121.064857 8.873 131.085526 3.715 133.064896 17.323 135.080521 11.002 145.101227 2.22 147.068192 2.624 148.075836 9.368 149.083725 2.29 150.091888 2.019 160.075974 3.351 162.091202 2.408 173.520355 2.907 173.530151 4.887 230.154831 5.791 END IONS BEGIN IONS TITLE=CCMSLIB00010135232 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135232 SCANS=5508 91.054062 44.791 98.096321 5.695 121.064529 6.108 131.085464 8.695 133.065262 3.746 133.100937 7.5 135.080414 13.609 145.100906 7.718 148.07576 7.874 150.091324 7.016 162.09201 4.507 173.517181 3.726 173.524033 6.156 230.154556 21.021 232.143463 3.796 232.170151 100.0 248.165024 25.552 380.26001 23.659 398.270966 6.685 END IONS BEGIN IONS TITLE=CCMSLIB00010135233 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135233 SCANS=5509 173.517899 11.879 173.529465 12.578 230.154282 9.616 232.170303 100.0 248.165558 13.004 380.259979 47.400002 398.270844 57.877998 416.281281 12.019 END IONS BEGIN IONS TITLE=CCMSLIB00010135234 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135234 SCANS=5510 55.054188 20.540001 91.0541 100.0 105.069702 9.214 121.064697 9.323 133.064865 25.073 135.080399 11.202 173.530151 25.919001 END IONS BEGIN IONS TITLE=CCMSLIB00010135235 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135235 SCANS=5511 91.054207 43.683998 173.524033 25.593 230.154526 19.643 232.170135 100.0 248.164291 25.267 380.260193 38.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010135236 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010135236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135236 SCANS=5512 173.529465 25.563999 232.170288 100.0 380.25943 50.658001 398.269836 60.728001 END IONS BEGIN IONS TITLE=CCMSLIB00010135237 PEPMASS=425.144 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=MCE-DRUG NAME=Bozitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1 INCHI=InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3 INCHIAUX=QHXLXUIZUCJRKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135237 SCANS=5513 47.239288 1.538 53.038467 3.819 54.033787 1.719 68.04937 4.274 77.038437 1.669 80.049294 6.044 91.054169 3.457 95.049171 3.248 105.044754 6.715 117.057198 4.178 131.048279 2.01 131.059982 1.758 134.071442 2.091 143.047821 1.801 143.060486 2.381 144.055801 1.69 145.050934 6.161 145.076187 53.347 149.050964 2.129 149.700302 0.832 149.703186 0.837 149.709534 0.966 149.712708 3.248 149.7155 5.941 149.71994 1.63 149.72406 1.058 149.730408 0.798 158.071579 10.948 170.071808 2.495 171.07962 5.017 173.521317 1.097 173.524323 2.799 173.526169 2.637 176.031143 8.802 181.057571 7.782 184.056931 1.803 185.082779 84.68 197.05159 3.933 199.04834 17.209 201.039062 7.604 201.057861 3.057 203.041855 2.465 205.058685 1.823 206.053116 73.350998 207.06131 2.624 217.058136 6.052 221.063675 5.305 224.062866 2.356 229.046204 5.114 233.064606 5.119 237.071045 2.655 243.064545 2.442 244.069351 10.704 245.06488 2.687 251.074463 2.216 252.068649 7.578 252.094772 3.809 255.079041 1.986 256.068848 5.635 257.075684 2.354 258.07254 10.221 262.068054 2.995 263.074249 6.443 264.081268 2.439 271.079498 2.891 282.073669 1.962 283.082031 2.347 288.079987 2.577 289.07782 2.155 295.077515 2.856 302.085327 2.999 316.089508 2.193 405.138855 55.401001 425.14502 100.0 425.213928 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010135238 PEPMASS=425.144 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=MCE-DRUG NAME=Bozitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1 INCHI=InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3 INCHIAUX=QHXLXUIZUCJRKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135238 SCANS=5514 47.239288 1.538 53.038467 3.819 54.033787 1.719 68.04937 4.274 77.038437 1.669 80.049294 6.044 91.054169 3.457 95.049171 3.248 105.044754 6.715 117.057198 4.178 131.048279 2.01 131.059982 1.758 134.071442 2.091 143.047821 1.801 143.060486 2.381 144.055801 1.69 145.050934 6.161 145.076187 53.347 149.050964 2.129 158.071579 10.948 170.071808 2.495 171.07962 5.017 173.523438 2.799 173.526169 2.637 176.031143 8.802 181.057571 7.782 184.056931 1.803 185.082779 84.68 197.05159 3.933 199.04834 17.209 201.039062 7.604 201.057861 3.057 203.041855 2.465 205.058685 1.823 206.053116 73.350998 207.06131 2.624 217.058136 6.052 221.063675 5.305 224.062866 2.356 229.046204 5.114 233.064606 5.119 237.071045 2.655 243.064545 2.442 244.069351 10.704 245.06488 2.687 251.074463 2.216 252.068649 7.578 252.094772 3.809 255.079041 1.986 256.068848 5.635 257.075684 2.354 258.07254 10.221 262.068054 2.995 263.074249 6.443 264.081268 2.439 271.079498 2.891 282.073669 1.962 283.082031 2.347 288.079987 2.577 289.07782 2.155 295.077515 2.856 302.085327 2.999 316.089508 2.193 405.138855 55.401001 425.14502 100.0 425.213928 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010135239 PEPMASS=425.144 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=MCE-DRUG NAME=Bozitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1 INCHI=InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3 INCHIAUX=QHXLXUIZUCJRKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135239 SCANS=5515 53.038467 4.51 54.033787 2.03 68.04937 5.047 77.038437 1.971 80.049294 7.137 91.054169 4.083 95.049171 3.836 105.044754 7.93 117.057198 4.934 131.048279 2.374 131.059982 2.076 134.071442 2.47 143.047821 2.127 143.060486 2.811 144.055801 1.995 145.050934 7.276 145.076187 62.998001 149.050964 2.515 158.071579 12.928 170.071808 2.946 171.07962 5.925 173.526169 3.114 176.031143 10.394 181.057571 9.19 184.056931 2.129 185.082779 100.0 197.05159 4.644 199.04834 20.323 201.039062 8.98 201.057861 3.61 203.041855 2.911 205.058685 2.153 206.053116 86.621002 207.06131 3.099 217.058136 7.147 221.063675 6.265 224.062866 2.782 229.046204 6.039 233.064606 6.045 237.071045 3.135 243.064545 2.884 244.069351 12.641 245.06488 3.173 251.074463 2.617 252.068649 8.949 252.094772 4.498 256.068848 6.655 257.075684 2.78 258.07254 12.07 262.068054 3.537 263.074249 7.608 264.081268 2.881 271.079498 3.414 282.073669 2.318 283.082031 2.772 288.079987 3.043 289.07782 2.545 295.077515 3.373 302.085327 3.542 316.089508 2.59 END IONS BEGIN IONS TITLE=CCMSLIB00010135240 PEPMASS=425.144 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=MCE-DRUG NAME=Bozitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1 INCHI=InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3 INCHIAUX=QHXLXUIZUCJRKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135240 SCANS=5516 173.523163 2.799 405.138794 36.022999 425.144989 100.0 425.213928 1.798 END IONS BEGIN IONS TITLE=CCMSLIB00010135241 PEPMASS=425.144 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=MCE-DRUG NAME=Bozitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1 INCHI=InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3 INCHIAUX=QHXLXUIZUCJRKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135241 SCANS=5517 47.239288 2.27 173.523743 3.529 255.079041 2.933 405.138916 81.808998 425.14505 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135242 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135242 SCANS=5518 51.023033 0.991 53.03867 0.454 54.520538 0.196 54.772449 0.208 62.015247 0.27 63.022999 1.751 64.030823 0.506 65.038628 11.381 75.022957 0.211 77.038643 0.996 87.023018 0.46 88.030853 2.104 89.038666 19.268999 90.046516 13.187 91.054276 27.145 91.056877 0.352 95.049271 4.333 98.015213 0.208 104.049606 1.718 105.033653 0.302 105.0448 0.563 106.065025 0.817 111.023102 0.213 113.038712 0.269 114.033974 4.071 115.041794 8.128 115.054375 0.731 116.049629 3.923 117.057457 5.072 118.065285 0.766 119.085617 2.022 128.049683 0.304 129.0448 1.648 132.044525 0.231 133.052429 0.686 134.060242 0.828 134.096756 1.14 137.038788 0.295 138.046631 0.27 139.054382 0.68 140.049683 3.089 141.044937 0.335 142.052826 0.632 143.060593 1.021 149.701401 0.255 149.704559 0.257 149.708801 0.387 149.712769 0.43 149.715057 1.158 149.717499 0.882 149.720505 0.363 149.722794 0.385 149.73056 0.262 150.0466 0.836 152.062256 0.919 157.039795 0.835 159.055618 0.544 161.038849 0.644 162.046661 0.782 163.054489 12.341 164.049713 4.592 164.062332 4.163 165.044983 0.192 165.057617 0.347 165.07019 23.716999 166.06543 0.621 167.073288 1.719 167.085983 0.235 168.057419 0.321 169.039886 0.21 169.065079 0.897 173.517105 0.408 173.520752 0.57 173.523972 0.736 173.525818 0.597 173.526886 0.632 174.046722 0.863 175.042023 0.273 175.054459 0.223 176.062408 1.467 177.057663 0.959 177.070282 0.759 178.065598 0.433 179.060684 0.253 179.073364 0.415 180.0811 1.675 187.042023 0.369 188.04985 4.524 189.057648 3.949 190.055252 0.262 190.060318 0.222 190.06546 42.467999 190.070602 0.177 190.0755 0.309 191.060669 0.655 191.073288 11.368 192.068542 1.738 192.081116 5.821 193.052628 0.253 193.065231 0.5 193.08905 0.272 194.06044 0.46 194.09668 0.909 201.057678 0.926 202.065598 0.778 203.061005 0.265 203.07338 2.347 204.069244 0.181 204.081207 6.599 205.076492 1.174 206.084274 2.438 207.068283 0.193 207.092133 0.345 208.076141 1.189 215.060837 0.879 216.068771 4.161 216.081299 0.195 217.076584 9.938 217.089203 0.341 218.072037 0.523 218.084381 79.195 218.090622 0.236 218.094162 0.35 218.096786 0.467 219.068573 0.188 219.076126 0.221 219.079697 0.702 219.082184 0.603 219.092194 100.0 219.102097 0.403 219.104736 0.635 219.108337 0.244 219.116608 0.354 220.076736 0.746 220.100052 34.345001 221.071442 0.409 221.10791 3.922 228.068817 0.335 229.076538 2.58 231.092239 0.697 232.100037 0.407 233.071503 4.23 233.095276 0.278 233.107941 0.837 234.079285 1.469 234.103043 0.652 235.087128 9.419 237.048721 0.384 244.087723 1.094 245.071579 2.901 246.079346 0.868 247.087433 14.136 248.094818 1.564 250.074173 0.465 261.102386 0.331 262.073914 6.108 262.098083 19.089001 263.064301 0.246 263.082001 7.51 265.043518 0.949 266.051392 0.795 307.123566 0.4 324.150299 2.156 325.06488 32.050999 342.09079 0.383 352.145081 5.448 380.177002 3.075 460.169708 10.347 END IONS BEGIN IONS TITLE=CCMSLIB00010135243 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135243 SCANS=5519 91.054222 28.666 106.065025 1.807 119.085617 4.474 134.096756 2.523 173.517105 0.903 173.519806 1.262 173.525085 1.55 173.528107 1.399 204.081253 4.261 206.083557 0.968 208.076248 2.077 217.076904 4.664 218.084549 100.0 219.092407 61.164001 219.116608 0.782 220.078369 1.169 220.100174 73.851997 221.108444 1.989 233.071671 5.234 233.108063 1.598 234.079437 3.142 235.087387 18.608999 244.08783 2.421 245.071777 6.417 246.079437 1.919 247.087448 31.275 248.094818 3.46 250.074142 0.659 262.072998 4.746 262.098633 19.184999 263.082245 8.411 266.051849 1.195 324.150543 4.77 325.064972 70.912003 342.09079 0.848 352.145081 12.053 380.177002 6.803 460.169708 22.892 END IONS BEGIN IONS TITLE=CCMSLIB00010135244 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135244 SCANS=5520 119.085426 14.843 173.528107 16.438999 220.100052 43.001999 235.087296 12.127 248.09465 11.981 325.065491 100.0 460.170837 11.644 END IONS BEGIN IONS TITLE=CCMSLIB00010135245 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135245 SCANS=5521 91.0541 28.666 106.064835 1.807 119.085625 2.204 134.096603 1.425 173.517105 0.903 173.52562 1.204 204.081268 4.261 206.083557 0.968 208.076248 2.077 217.076981 4.664 218.084503 100.0 219.092392 61.164001 220.078369 1.169 220.100143 28.476 221.108582 1.989 233.071625 5.234 233.108093 1.598 234.07962 3.142 235.087372 18.608999 244.087708 2.421 245.071655 6.417 246.079407 0.985 247.087448 31.275 262.073029 4.746 262.098694 16.441 263.082275 8.411 266.052155 1.195 324.150848 3.923 325.065735 6.64 352.14624 0.969 380.178101 1.198 END IONS BEGIN IONS TITLE=CCMSLIB00010135246 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135246 SCANS=5522 119.085266 8.698 173.51886 5.092 173.524673 6.652 220.099747 16.541 248.09491 14.844 325.064728 100.0 342.09079 3.637 460.169647 98.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010135247 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135247 SCANS=5523 91.054413 25.357 106.065437 1.159 119.085831 6.058 134.096832 3.416 173.520691 1.709 204.081146 1.168 208.076263 1.515 217.076782 4.552 218.084625 76.644997 219.092468 22.607 219.116608 1.059 220.10022 100.0 221.108154 1.326 233.071793 2.878 233.108032 1.748 234.078964 1.596 235.087402 21.330999 244.088028 1.833 245.072144 2.955 246.079453 2.599 247.087448 22.091 248.094666 1.428 250.074142 0.892 262.072968 6.306 262.098572 25.976999 263.082062 2.767 266.051514 1.436 324.150269 6.459 325.064941 96.018997 352.144989 16.32 380.176819 9.211 END IONS BEGIN IONS TITLE=CCMSLIB00010135248 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135248 SCANS=5524 91.054115 28.666 106.064835 1.807 119.085625 2.204 134.096603 1.425 173.52562 1.204 204.081268 4.261 206.083557 0.968 208.076248 2.077 217.076981 4.664 218.084534 100.0 219.092422 61.164001 220.078369 1.169 220.100189 28.476 221.108582 1.989 233.071762 5.234 233.108093 1.598 234.07962 3.142 235.087418 18.608999 244.087708 2.421 245.071655 6.417 246.079407 0.985 247.087479 31.275 262.073029 4.746 262.098724 16.441 263.082214 8.411 266.052155 1.195 324.150848 3.923 325.065765 6.64 352.14624 0.969 380.178101 1.198 END IONS BEGIN IONS TITLE=CCMSLIB00010135249 PEPMASS=460.169 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=MCE-DRUG NAME=Pavinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1 INCHIAUX=QYTBBBAHNIWFOD-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135249 SCANS=5525 119.085266 8.698 173.51886 5.092 220.099747 16.541 248.09491 14.844 325.064606 100.0 342.09079 3.637 460.169525 98.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010135250 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135250 SCANS=5526 41.038696 0.083 42.033936 0.034 50.015297 0.082 51.023048 0.717 53.002224 0.066 54.010113 0.038 54.688641 0.165 54.692093 0.116 55.017891 0.026 56.049519 0.066 62.01516 0.113 63.023003 0.735 65.03862 7.268 65.040642 0.074 65.044754 0.061 67.01786 1.091 68.049492 2.353 69.057274 0.167 70.06514 1.085 70.069855 0.037 82.065063 0.038 86.060089 0.312 87.023018 0.019 89.038857 0.114 90.046692 0.071 91.002968 0.039 91.040695 0.353 91.04686 0.41 91.054214 100.0 91.056992 0.2 91.060013 1.521 91.064438 1.253 91.067421 0.939 91.071419 0.378 91.075218 0.194 91.078957 0.13 91.083038 0.061 91.086647 0.047 92.057594 0.138 106.065231 0.026 115.05452 0.067 116.062233 0.1 117.069839 0.057 118.041466 0.029 120.080956 1.457 126.046608 0.019 128.062302 0.12 129.070099 0.209 131.085739 2.206 132.08136 0.06 134.060287 0.058 139.054352 0.065 140.06221 0.066 141.070114 0.073 143.073303 0.019 143.085724 0.434 145.065155 0.02 145.088684 0.018 147.044083 0.02 149.704071 0.027 149.710007 0.036 149.713181 0.042 149.715805 0.114 149.71875 0.043 149.722641 0.034 149.725174 0.029 149.733124 0.019 150.046631 0.023 152.062195 0.094 153.070023 0.119 154.041611 0.032 154.065262 0.038 154.077911 0.018 155.073059 0.024 157.064865 0.023 158.096786 0.691 160.081253 0.081 160.087204 0.061 160.104523 0.026 160.112259 14.478 160.123672 0.307 160.128021 0.039 160.136948 0.081 160.143372 0.111 160.152481 0.042 163.054413 0.077 164.049561 0.036 165.070114 0.06 165.078781 0.052 166.06543 0.109 167.073303 0.106 168.057343 0.064 168.081177 0.209 169.065109 0.077 170.096695 0.031 171.06813 0.02 171.104675 0.147 173.519516 0.061 173.521027 0.019 173.523636 0.08 173.525864 0.073 173.527985 0.063 173.530075 0.054 176.034775 0.117 176.107483 0.043 177.057709 0.021 178.065536 0.091 178.122986 16.938999 178.1595 0.138 178.169525 0.048 179.073181 0.037 180.081146 0.498 181.065079 0.039 181.089096 0.221 182.09697 0.23 183.068314 0.02 183.104935 0.333 191.073303 0.018 192.066483 0.041 193.088959 0.018 194.060425 0.074 194.096786 0.023 195.068222 0.026 196.076294 0.141 196.112503 0.019 197.084396 0.097 198.091721 0.13 199.09996 0.049 200.034805 0.155 200.070938 0.038 207.068817 0.063 208.076263 0.645 209.084366 0.862 210.092102 1.581 211.09996 0.811 212.071182 0.055 214.051376 0.052 214.087494 0.077 217.061646 0.175 221.07164 0.028 222.055588 0.027 224.071335 0.031 225.079132 0.132 226.06134 0.039 226.087021 2.986 227.082443 0.223 228.103195 0.087 229.110962 0.092 235.064209 0.096 236.071426 0.366 237.079086 0.234 238.074783 0.279 239.082672 0.219 239.094315 0.019 240.065567 0.038 240.10231 0.21 241.073318 0.079 241.111237 0.106 242.081909 0.155 243.090134 0.145 253.074341 0.301 254.082138 1.672 255.077988 0.384 256.097412 0.226 257.096741 0.075 257.103699 0.072 266.069885 0.099 267.089935 1.002 268.09787 1.729 269.092316 0.026 269.105469 3.711 269.132233 0.038 269.14032 0.047 270.073944 0.05 270.102112 0.087 281.093445 0.087 283.072632 1.367 284.091766 0.083 285.062683 0.047 285.100433 0.146 287.101715 0.053 297.087372 0.083 298.095947 1.42 299.079681 0.168 301.088135 0.319 301.095184 0.377 313.083405 0.114 315.098175 12.313 315.183655 0.085 331.093079 0.298 335.002197 0.04 335.813812 0.037 400.151184 0.047 460.186523 0.06 492.212463 7.219 492.379059 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010135251 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135251 SCANS=5527 50.015469 0.04 51.02335 0.083 53.002209 0.066 54.688641 0.165 54.692093 0.116 56.049519 0.066 63.023106 0.157 65.038589 3.274 65.044754 0.061 67.017822 0.698 68.049492 2.353 69.057266 0.167 70.06514 1.085 70.069855 0.037 82.065063 0.038 86.060081 0.312 89.038956 0.114 90.046692 0.071 91.002968 0.039 91.040695 0.353 91.04686 0.41 91.054184 100.0 91.06002 1.521 91.064438 1.253 91.067421 0.939 91.071419 0.378 91.075218 0.194 91.078957 0.13 91.083038 0.061 91.086647 0.047 92.057594 0.138 115.05471 0.067 116.062286 0.1 117.069839 0.057 120.080956 1.457 128.062424 0.12 129.070145 0.209 131.085754 2.206 132.08136 0.06 134.060577 0.046 143.085724 0.434 158.096786 0.691 160.081253 0.081 160.087204 0.061 160.112259 14.478 160.123672 0.307 160.128021 0.039 160.136948 0.081 160.143372 0.111 160.152481 0.042 165.078903 0.052 168.057419 0.064 168.081375 0.209 171.104721 0.147 173.51886 0.061 173.522842 0.067 173.525696 0.07 173.527985 0.063 173.530075 0.054 176.034897 0.117 176.107483 0.043 178.122986 16.938999 178.1595 0.138 178.169525 0.048 180.082123 0.075 181.089401 0.217 182.097443 0.143 183.105087 0.333 192.066483 0.041 196.076736 0.106 197.084732 0.097 198.091965 0.124 199.09996 0.049 200.034866 0.155 207.069244 0.063 208.076782 0.298 209.084534 0.862 210.092285 1.581 211.100159 0.811 212.071182 0.055 214.051376 0.052 214.087494 0.077 217.061768 0.175 225.07933 0.132 226.06134 0.039 226.087234 2.986 227.082657 0.223 228.103195 0.087 229.110962 0.092 235.064468 0.096 236.071976 0.366 237.079239 0.234 238.07489 0.279 239.082794 0.219 240.065567 0.038 240.10231 0.21 241.073318 0.079 241.111435 0.106 242.08197 0.155 243.090271 0.145 253.074524 0.301 254.082306 1.672 255.078247 0.384 256.097443 0.226 257.096741 0.075 257.103699 0.072 266.070068 0.099 267.090057 1.002 268.098145 1.729 269.105621 3.711 269.132233 0.038 269.14032 0.047 270.073944 0.05 270.102112 0.087 281.093597 0.087 283.072693 1.367 284.091766 0.083 285.062683 0.047 285.100433 0.146 287.101715 0.053 297.087372 0.083 298.096008 1.42 299.079681 0.168 301.088135 0.319 301.095215 0.377 313.083405 0.114 315.098236 12.313 315.183655 0.085 331.093079 0.298 335.002197 0.04 335.813812 0.037 400.151184 0.047 460.186523 0.06 492.212463 7.219 492.379059 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010135252 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135252 SCANS=5528 91.054115 90.508003 160.112244 64.033997 173.525696 14.715 178.122864 28.598 315.098877 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135253 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135253 SCANS=5529 50.015469 0.04 51.023312 0.083 53.002209 0.066 56.049503 0.058 63.023056 0.157 65.038567 3.274 65.044754 0.061 67.017815 0.698 68.049454 1.886 69.057243 0.167 70.065086 0.803 86.060081 0.24 89.038918 0.094 90.04657 0.064 91.04686 0.41 91.054153 100.0 91.060249 1.469 91.064369 1.253 91.067467 0.939 91.071281 0.378 91.075127 0.194 91.079063 0.13 91.082848 0.055 91.086647 0.047 92.057556 0.109 115.054733 0.067 116.062286 0.1 117.069756 0.04 120.081017 0.492 128.062393 0.12 129.070114 0.209 131.0858 1.947 132.081985 0.038 134.060577 0.046 143.085663 0.128 158.09697 0.315 160.112564 1.391 160.128021 0.039 165.078903 0.052 168.057419 0.064 168.081375 0.209 171.104935 0.147 173.522842 0.067 173.527985 0.063 176.034897 0.117 178.123352 0.575 180.082123 0.075 181.089401 0.217 182.097443 0.143 183.105133 0.333 192.066483 0.041 196.076736 0.106 197.084732 0.097 198.091965 0.124 199.09996 0.049 200.034866 0.155 207.069244 0.063 208.076782 0.298 209.084595 0.862 210.092392 1.581 211.100204 0.811 212.071182 0.055 214.051376 0.052 214.087494 0.077 217.061768 0.175 225.079269 0.132 226.087402 2.986 227.082855 0.223 228.103195 0.087 229.111084 0.08 235.064468 0.096 236.072006 0.366 237.079239 0.234 238.07515 0.279 239.083359 0.219 240.065567 0.038 240.10257 0.21 241.073318 0.079 241.111572 0.106 242.082062 0.155 243.090271 0.145 253.074539 0.301 254.082581 1.672 255.079208 0.38 256.097961 0.226 257.096741 0.075 266.070068 0.099 267.090485 1.002 268.098419 1.729 269.105988 3.711 270.073944 0.05 270.103027 0.081 281.093597 0.087 283.073303 0.993 284.092224 0.083 285.062683 0.047 285.1008 0.146 297.088135 0.058 298.096649 1.006 299.080231 0.168 301.095215 0.377 313.084229 0.074 315.099548 1.733 331.094177 0.119 335.002197 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010135254 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135254 SCANS=5530 54.688641 0.974 54.692093 0.686 68.049492 3.107 70.065147 2.043 91.054298 37.144001 91.059631 0.733 120.080887 3.536 131.085617 0.566 143.085312 0.32 158.096649 0.515 160.081253 0.479 160.087204 0.358 160.112198 85.473 160.123718 1.814 160.136948 0.481 160.143372 0.656 160.152481 0.247 173.51886 0.359 176.107483 0.255 178.122955 100.0 178.1595 0.814 178.169525 0.283 315.098083 65.291 315.18454 0.493 331.091492 0.367 400.151184 0.278 460.186523 0.357 492.212463 42.615002 492.379059 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010135255 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135255 SCANS=5531 51.023422 0.049 56.049534 0.076 63.023224 0.072 65.038666 1.187 67.017876 0.075 68.049522 2.712 69.057297 0.152 70.065178 1.251 70.069855 0.043 82.065063 0.044 86.060081 0.36 89.038986 0.131 90.046806 0.082 91.002968 0.045 91.040695 0.407 91.054214 100.0 91.05983 1.754 91.064529 1.086 91.067368 0.818 91.071579 0.368 91.075317 0.198 91.078789 0.1 91.083214 0.071 92.057625 0.159 115.05468 0.078 117.069901 0.066 120.080963 1.68 128.062469 0.11 129.070221 0.115 131.085709 2.544 132.080948 0.069 143.0858 0.5 158.096725 0.796 160.112305 10.845 160.123581 0.221 171.104156 0.064 173.530075 0.062 176.107498 0.045 178.123093 3.595 183.104874 0.093 209.084244 0.195 210.091904 0.549 211.099838 0.153 225.079498 0.049 226.06134 0.045 226.086823 1.339 227.082291 0.146 229.110855 0.106 236.071732 0.052 238.074463 0.19 239.082123 0.212 240.101364 0.068 241.111145 0.056 242.081802 0.093 253.074478 0.084 254.081787 0.988 255.077286 0.443 256.096375 0.127 257.103699 0.083 267.089569 1.078 268.097473 0.819 269.105194 3.45 269.132233 0.044 269.14032 0.055 270.101257 0.1 283.072235 1.576 284.091217 0.076 285.099579 0.071 287.101715 0.061 297.086823 0.096 298.095551 1.638 299.079102 0.189 301.088135 0.368 313.082855 0.132 315.098145 14.196 315.18277 0.098 331.092987 0.344 335.813812 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010135256 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135256 SCANS=5532 50.015469 0.04 51.023312 0.083 53.002209 0.066 56.049503 0.058 63.023056 0.157 65.038567 3.274 65.042755 0.041 65.044754 0.061 67.017815 0.698 68.049454 1.886 69.057243 0.167 70.065086 0.803 86.060081 0.24 89.038918 0.094 90.04657 0.064 91.04686 0.41 91.054153 100.0 91.060226 1.469 91.064369 1.253 91.067467 0.939 91.071281 0.378 91.075127 0.194 91.079063 0.13 91.082848 0.055 91.086647 0.047 92.057556 0.109 115.054733 0.067 116.062286 0.1 117.069756 0.04 120.081017 0.492 128.062393 0.12 129.070114 0.209 131.0858 1.947 132.081985 0.038 134.060577 0.046 143.085663 0.128 158.09697 0.315 160.112564 1.391 160.128021 0.039 165.078903 0.052 168.057419 0.064 168.081375 0.209 171.104935 0.147 173.527985 0.063 176.034897 0.117 178.123352 0.575 180.082123 0.075 181.089401 0.217 182.097443 0.143 183.105133 0.333 192.066483 0.041 196.076736 0.106 197.084732 0.097 198.091965 0.124 199.09996 0.049 200.034866 0.155 207.069244 0.063 208.076782 0.298 209.084595 0.862 210.092392 1.581 211.100204 0.811 212.071182 0.055 214.051376 0.052 214.087494 0.077 217.061768 0.175 225.079269 0.132 226.087402 2.986 227.082855 0.223 228.103195 0.087 229.111084 0.08 235.064468 0.096 236.072006 0.366 237.079239 0.234 238.07515 0.279 239.083359 0.219 240.065567 0.038 240.10257 0.21 241.073318 0.079 241.111572 0.106 242.082062 0.155 243.090271 0.145 253.074539 0.301 254.082581 1.672 255.079208 0.38 256.097961 0.226 257.096741 0.075 266.070068 0.099 267.090485 1.002 268.098419 1.729 269.105988 3.711 270.073944 0.05 270.103027 0.081 281.093597 0.087 283.073303 0.993 284.092224 0.083 285.062683 0.047 285.1008 0.146 297.088135 0.058 298.096649 1.006 299.080231 0.168 301.095215 0.377 313.084229 0.074 315.099548 1.733 331.094177 0.119 335.002197 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010135257 PEPMASS=492.213 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=MCE-DRUG NAME=barnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 INCHIAUX=VXMOONUMYLCFJD-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135257 SCANS=5533 54.688641 0.974 54.692093 0.686 68.049492 3.107 70.065147 2.043 91.054298 37.144001 91.059631 0.733 120.080887 3.536 131.085617 0.566 143.085312 0.32 158.096649 0.515 160.081253 0.479 160.087204 0.358 160.112198 85.473 160.123718 1.814 160.136948 0.481 160.143372 0.656 160.152481 0.247 173.518616 0.359 176.107483 0.255 178.122955 100.0 178.1595 0.814 178.169525 0.283 315.098053 65.291 315.18454 0.493 331.091492 0.367 400.151184 0.278 460.186523 0.357 492.212433 42.615002 492.379059 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010135258 PEPMASS=525.091 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=MCE-DRUG NAME=AZD-0284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1 INCHIAUX=QYYZXEPEVBXNNA-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135258 SCANS=5534 43.01796 3.007 49.010872 0.179 50.015259 0.141 51.023029 0.3 54.046501 0.302 62.015179 0.231 63.022995 1.67 64.030815 2.282 66.046471 0.48 67.041695 0.514 75.023041 0.188 78.046509 0.141 79.041695 0.349 79.054276 0.184 89.038651 39.238998 89.041183 0.449 90.04319 0.144 90.046478 35.095001 90.048981 0.406 91.054169 0.252 104.049583 1.153 105.057426 1.875 106.065178 0.125 108.057022 0.136 116.049622 1.642 117.049103 0.1 117.052467 0.49 117.057411 100.0 117.061089 1.162 117.063782 0.46 117.066307 0.106 132.04454 0.215 133.052338 1.711 134.060165 0.414 149.047379 0.761 149.702744 0.15 149.709381 0.202 149.714096 0.368 149.717163 0.405 149.718948 0.239 149.727676 0.152 173.521103 0.147 173.524261 0.427 173.528961 0.378 196.026321 0.127 196.029236 0.23 196.032303 0.52 196.034439 0.545 196.042969 82.626999 196.051483 0.385 196.053619 0.56 196.056702 0.227 196.062347 0.129 238.053711 20.068001 266.048584 0.942 END IONS BEGIN IONS TITLE=CCMSLIB00010135259 PEPMASS=525.091 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=MCE-DRUG NAME=AZD-0284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1 INCHIAUX=QYYZXEPEVBXNNA-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135259 SCANS=5535 91.054169 0.886 117.05722 16.843 133.051956 0.761 173.524887 1.424 173.528961 1.33 196.04303 100.0 238.053711 70.518997 266.048584 3.311 END IONS BEGIN IONS TITLE=CCMSLIB00010135260 PEPMASS=525.091 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=MCE-DRUG NAME=AZD-0284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1 INCHIAUX=QYYZXEPEVBXNNA-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135260 SCANS=5536 91.054169 0.886 117.05722 16.843 133.051956 0.761 173.524887 1.424 196.043045 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135261 PEPMASS=525.091 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=MCE-DRUG NAME=AZD-0284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1 INCHIAUX=QYYZXEPEVBXNNA-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135261 SCANS=5537 173.528336 2.11 196.04303 100.0 238.053787 67.296997 END IONS BEGIN IONS TITLE=CCMSLIB00010135262 PEPMASS=525.091 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=MCE-DRUG NAME=AZD-0284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1 INCHIAUX=QYYZXEPEVBXNNA-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135262 SCANS=5538 173.529633 1.752 196.042938 21.063 238.053665 100.0 266.048584 4.696 END IONS BEGIN IONS TITLE=CCMSLIB00010135263 PEPMASS=280.075 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=MCE-DRUG NAME=Fexinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135263 SCANS=5539 40.018242 0.307 41.026051 1.657 42.010063 5.663 42.033886 13.878 43.01786 18.021999 44.979408 5.451 51.022964 0.633 52.01823 1.475 53.026054 6.688 53.03862 15.22 54.03384 6.652 55.017883 0.709 55.02903 1.308 55.041637 52.977001 55.043724 0.32 55.045757 0.969 65.038605 0.254 66.033829 5.426 66.046417 0.48 67.041618 6.366 68.049416 17.823999 68.97934 1.499 70.994972 1.196 71.023994 0.281 72.007965 0.264 81.033485 26.207001 81.044647 0.997 82.052437 2.067 84.97422 0.266 91.05407 0.994 94.041336 1.161 94.05249 2.831 95.06028 4.516 96.067978 0.48 97.010643 20.007 107.049088 1.365 109.064735 0.277 110.047325 4.72 111.042664 21.518 112.050415 1.021 118.065063 0.264 123.997795 0.329 125.005539 74.529999 125.008286 0.685 125.010941 0.568 127.037437 0.562 140.022537 0.499 140.029053 83.811996 140.03157 1.032 140.03476 0.601 140.045166 100.0 140.055557 1.7 140.064377 1.303 140.070236 1.027 141.053116 31.391001 144.04454 0.266 146.060028 2.223 149.715408 1.046 149.717834 0.373 153.036575 1.481 173.522079 0.373 173.524887 0.459 186.078934 0.852 187.086746 1.617 201.102463 1.892 216.077164 0.862 232.071991 0.553 233.074371 0.742 233.079575 5.725 234.082993 0.619 280.075562 19.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010135264 PEPMASS=280.075 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=MCE-DRUG NAME=Fexinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135264 SCANS=5540 41.025925 0.822 42.009956 3.423 42.033772 4.783 43.017788 18.021999 53.026047 0.522 54.033718 4.327 55.028942 1.308 55.041512 43.088001 55.045757 0.969 67.041443 2.093 68.049286 6.858 81.044563 0.997 82.052307 2.067 91.053986 0.994 94.052361 1.835 95.060211 4.516 96.067978 0.48 97.0103 0.743 107.048996 1.365 110.047218 4.72 111.042557 17.003 112.050262 0.79 125.005417 26.413 127.037323 0.562 140.028992 55.125999 140.045135 100.0 140.055557 1.7 140.064377 1.303 140.070236 1.027 141.053085 31.391001 146.060028 2.223 153.036575 1.481 186.079025 0.852 187.086792 1.617 201.102463 1.892 216.077209 0.862 233.079376 5.725 234.082993 0.619 280.075562 19.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010135265 PEPMASS=280.075 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=MCE-DRUG NAME=Fexinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135265 SCANS=5541 41.025925 1.908 42.009956 7.945 42.033775 11.102 43.017788 41.826 53.026047 1.211 54.033707 10.042 55.028942 3.036 55.041523 100.0 55.044655 1.927 55.04636 2.248 67.041443 4.857 68.049286 15.916 81.044563 2.314 82.052307 4.797 91.053986 2.307 94.052361 4.26 95.060196 10.48 97.0103 1.724 107.048965 2.988 110.047081 1.446 111.042587 39.460999 112.050209 1.193 125.005417 61.301998 140.028992 55.561001 140.044769 3.533 141.053253 6.443 146.060028 5.16 153.037201 1.335 186.079056 1.648 END IONS BEGIN IONS TITLE=CCMSLIB00010135266 PEPMASS=280.075 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=MCE-DRUG NAME=Fexinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135266 SCANS=5542 42.03376 1.549 43.017803 2.164 54.033768 1.603 55.028946 1.184 55.041523 45.492001 55.044674 0.827 55.046265 0.781 82.052315 2.269 95.060318 0.796 96.067978 0.739 107.049026 2.104 110.047333 7.275 111.042587 20.962999 112.050293 1.217 125.005363 2.366 127.037323 0.867 140.029068 84.973 140.045303 100.0 140.054779 2.373 141.053207 48.387001 153.036591 2.283 186.078995 1.313 187.087006 2.493 201.102478 2.916 216.077209 1.329 233.079407 7.061 234.082993 0.954 280.07605 4.102 END IONS BEGIN IONS TITLE=CCMSLIB00010135267 PEPMASS=280.075 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=MCE-DRUG NAME=Fexinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135267 SCANS=5543 55.041428 9.487 110.047066 2.942 111.042305 3.24 140.0289 50.561001 140.045029 100.0 140.056259 1.7 140.064377 1.303 140.070236 1.027 141.052933 26.113001 153.036285 1.407 187.086288 0.697 201.102417 0.987 233.079361 5.725 280.0755 19.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010135268 PEPMASS=359.197 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=MCE-DRUG NAME=Itopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1 INCHI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) INCHIAUX=QQQIECGTIMUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135268 SCANS=5544 41.038628 0.586 42.033875 4.167 44.0495 9.594 45.057369 1.115 51.02298 4.908 53.038616 2.047 54.046402 0.321 55.017834 0.696 56.049477 1.453 57.057293 2.35 63.022957 0.401 64.030746 1.068 65.038574 4.07 66.046394 17.777 69.033463 1.072 70.065018 4.629 72.080589 100.0 72.085213 1.773 72.087708 1.658 77.038567 10.089 78.046364 0.507 79.01783 1.302 79.054207 7.613 81.069847 0.918 91.054276 0.63 92.02565 5.66 94.041313 7.161 95.049126 10.873 105.033463 0.46 105.044724 1.387 107.012764 4.402 109.064804 2.039 121.028427 3.453 121.064674 0.414 122.036224 4.854 135.043976 0.335 137.059723 3.624 149.713455 0.431 149.715149 1.082 155.070251 4.446 165.054718 47.166 165.065735 0.784 166.122726 15.772 173.520706 0.989 173.524078 1.253 359.197937 3.924 END IONS BEGIN IONS TITLE=CCMSLIB00010135269 PEPMASS=359.197 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=MCE-DRUG NAME=Itopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1 INCHI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) INCHIAUX=QQQIECGTIMUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135269 SCANS=5545 42.033779 1.649 44.049408 5.749 56.049438 1.105 57.057232 1.165 70.064926 4.629 72.080544 100.0 72.085213 1.773 72.087708 1.658 165.054855 5.792 166.122818 9.915 173.520706 0.989 173.524918 1.253 359.197937 3.924 END IONS BEGIN IONS TITLE=CCMSLIB00010135270 PEPMASS=359.197 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=MCE-DRUG NAME=Itopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1 INCHI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) INCHIAUX=QQQIECGTIMUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135270 SCANS=5546 42.033779 1.748 44.049408 6.093 56.049438 1.171 57.057232 1.235 70.064888 4.906 72.080551 100.0 72.085205 1.879 72.087677 1.706 72.089745 0.943 165.05484 4.761 173.524918 1.328 END IONS BEGIN IONS TITLE=CCMSLIB00010135271 PEPMASS=359.197 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=MCE-DRUG NAME=Itopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1 INCHI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) INCHIAUX=QQQIECGTIMUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135271 SCANS=5547 70.065201 0.678 72.080566 100.0 72.08522 1.772 72.087753 1.658 165.054855 5.792 166.122864 7.936 END IONS BEGIN IONS TITLE=CCMSLIB00010135272 PEPMASS=359.197 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=MCE-DRUG NAME=Itopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1 INCHI=InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) INCHIAUX=QQQIECGTIMUVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135272 SCANS=5548 72.080482 100.0 72.087685 2.056 165.054855 5.598 166.122772 19.625999 173.520706 1.957 359.197937 7.767 END IONS BEGIN IONS TITLE=CCMSLIB00010135273 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135273 SCANS=5549 40.12603 0.445 42.033737 0.613 45.011578 1.661 45.014141 1.685 51.004128 0.25 51.023006 0.452 53.002167 16.398001 53.038391 7.601 54.033665 1.002 56.049271 8.325 57.013542 5.027 58.052303 0.839 58.064926 2.012 61.762222 0.212 62.007252 0.236 62.015163 0.373 63.022957 1.96 64.01828 0.284 68.049164 15.71 68.053574 0.539 69.056992 12.214 70.064835 7.378 75.004066 1.521 75.022949 1.153 76.018257 0.294 77.038635 0.284 78.03389 0.448 80.049095 0.609 81.013519 1.157 82.008751 0.365 82.021362 0.311 83.02916 1.053 88.018219 0.364 89.026054 0.197 89.038628 0.265 90.033836 0.463 95.029175 0.531 95.049187 0.296 96.024506 0.227 96.04425 0.714 98.015144 0.297 99.004089 0.851 100.018227 0.507 101.019737 0.516 102.033836 0.214 102.046501 0.259 103.054222 0.224 105.013512 0.389 105.044746 0.513 106.008743 0.387 107.029205 0.354 108.024391 3.156 109.03228 0.571 109.044662 0.208 110.040039 0.727 110.059792 0.472 111.010391 0.278 112.018265 0.255 113.039719 1.887 114.027397 0.584 114.034927 0.498 115.02919 0.209 116.049362 1.936 117.044693 0.471 117.057289 0.453 119.049263 0.303 120.024506 0.34 120.044594 0.221 121.032265 0.249 121.039719 0.226 122.015175 0.353 122.039787 0.347 123.004097 0.549 123.010406 0.283 123.022964 0.366 123.035225 0.963 124.011887 0.249 124.018219 0.274 125.019745 0.846 126.034859 0.315 127.035271 1.26 127.041626 0.748 128.030609 0.337 128.049698 1.069 129.044769 0.303 130.00882 0.399 130.039948 0.211 130.064957 1.505 131.029999 0.206 132.024506 0.257 133.039703 0.221 134.040024 0.423 134.05983 1.121 135.010376 0.393 135.035202 2.523 135.046402 0.381 136.043182 0.773 136.055359 1.534 137.050674 2.972 138.027771 0.219 138.035095 0.227 139.035141 3.509 140.030472 1.566 140.049377 0.463 141.014313 0.411 141.026001 0.308 142.039948 0.263 142.052521 1.564 143.029221 0.196 143.060287 4.223 144.068024 0.58 145.026138 0.21 145.032425 0.44 145.039566 0.205 146.040146 0.505 146.060196 0.251 146.07132 0.536 147.010345 0.221 147.035355 1.186 147.04805 0.21 148.018219 0.389 148.030609 0.549 148.055328 0.872 149.019775 1.27 149.050644 1.077 149.703568 0.28 149.709839 0.473 149.713699 0.684 149.715836 1.349 149.718262 0.302 149.725998 0.342 150.01503 0.633 150.033905 0.514 150.045898 3.887 151.030121 0.307 151.0354 5.538 151.050293 0.347 152.030624 1.467 153.013565 0.313 153.045624 4.309 154.040115 0.349 154.046188 0.542 154.052551 0.205 155.060242 3.566 156.024445 0.389 156.067947 0.707 157.075897 5.002 158.040115 1.061 158.059433 0.407 158.071243 0.298 159.054611 0.337 160.055054 0.406 161.034607 0.297 161.050797 1.727 161.070709 1.388 162.027679 0.327 162.046097 4.965 162.060043 0.384 163.06636 2.729 164.030701 0.334 164.038132 1.654 165.038574 0.481 165.045532 0.299 167.010437 0.569 167.029388 0.226 167.060669 0.459 168.025497 0.417 168.03714 0.32 168.044586 0.355 168.068146 0.591 169.026093 8.639 169.03244 0.403 170.021393 1.549 170.040344 1.313 171.035477 0.791 171.048157 0.382 172.01828 0.309 172.055878 0.316 172.086624 1.051 173.019913 5.461 173.038788 0.231 173.051071 1.467 173.521561 0.431 173.524139 0.732 173.526321 0.356 174.015167 1.757 174.027817 0.294 174.034058 0.694 174.045898 0.79 174.060165 0.388 175.023132 0.265 175.035583 1.558 175.041855 0.207 175.053741 2.503 175.066956 3.912 175.086105 0.414 176.030823 5.856 177.026031 0.245 177.04512 0.589 178.041077 4.689 178.077423 1.131 179.016556 0.294 180.024567 2.697 180.055862 0.293 181.032394 0.941 181.040695 0.525 181.062943 0.439 182.040497 3.82 182.071274 4.509 183.035553 1.121 183.055405 0.996 183.079178 4.178 184.062973 0.49 185.019974 0.292 185.051147 0.458 185.053329 0.328 185.070847 2.359 186.061325 0.835 186.066437 0.329 187.05246 0.411 187.055557 0.373 188.036972 0.253 188.05072 1.325 189.038559 2.216 189.044968 0.664 190.041031 0.297 190.043152 0.494 191.010391 0.224 191.041809 0.232 191.048935 0.268 192.018234 0.392 192.025558 2.932 192.037079 0.372 192.044479 0.398 192.093094 1.04 193.026108 23.221001 193.03212 0.521 193.044983 0.446 194.021362 11.191 194.040375 0.611 194.052734 0.347 194.060333 0.414 195.035645 0.582 195.048019 1.003 195.055527 0.608 196.037079 0.972 196.043243 0.808 196.056 0.508 197.019974 0.2 197.051086 4.679 198.015152 1.459 198.034805 0.404 198.046478 0.547 198.059036 0.437 199.02298 2.646 199.035843 0.207 199.042007 1.317 199.060684 0.36 199.066757 0.215 200.030777 54.499001 200.036621 0.21 200.041977 0.4 200.049622 0.861 200.061996 2.913 201.026031 6.822 201.038574 1.104 201.044937 0.669 201.047638 0.336 201.057434 0.287 201.068893 0.809 202.046356 2.844 202.052643 0.281 202.065704 0.203 202.07753 2.701 203.029114 0.3 203.041718 2.09 203.04892 10.919 203.054184 0.235 203.06073 0.633 203.08519 1.442 204.024536 0.352 204.055847 0.916 205.01973 0.198 205.02597 0.368 206.021194 0.241 206.027756 0.889 206.040375 0.574 206.072205 1.473 207.029602 0.384 207.031845 0.34 207.035568 6.466 207.047913 0.292 208.043381 1.694 208.056076 0.483 209.051224 2.441 210.035568 0.29 210.046432 0.87 210.059052 0.367 210.066528 0.971 211.023422 0.279 211.054916 0.538 211.07399 1.537 212.031082 0.477 212.050751 1.066 212.062103 0.989 213.038925 0.416 213.045776 0.671 214.034073 0.246 214.051498 0.648 215.041718 0.597 215.061218 0.289 216.056671 0.741 217.033112 1.479 217.057404 1.214 218.02153 1.729 218.041138 1.412 218.060349 0.992 219.029373 1.929 219.036316 0.781 219.048309 1.603 219.055557 0.538 220.02446 0.33 220.027374 0.211 220.032333 0.684 220.037109 50.034 220.043167 0.794 220.049713 0.284 220.05632 1.021 221.019791 0.199 221.032349 3.905 221.044922 1.6 221.051422 3.031 221.063828 1.122 222.0401 0.425 222.046555 1.211 222.059067 1.483 222.071671 0.626 223.036041 0.316 223.047897 1.04 223.054321 0.751 223.066864 2.958 224.031235 0.861 224.037903 0.625 224.06218 1.496 224.074722 0.283 225.026169 2.97 225.039017 0.262 225.045792 0.72 226.033997 2.753 226.046539 0.531 226.053223 0.782 227.041794 27.415001 227.054504 0.223 227.060791 1.697 228.024643 0.298 228.037064 0.548 228.049606 4.3 228.056244 1.12 228.068466 0.341 228.07605 0.399 229.044968 0.235 229.051208 0.233 229.057343 1.582 229.058243 1.799 229.07637 0.467 230.040588 0.635 230.052597 0.583 230.071991 1.888 231.029205 0.91 231.03624 0.566 231.048355 0.261 231.080276 2.773 232.037033 4.876 232.043472 0.454 232.056091 0.378 233.032211 0.228 233.051208 0.647 234.046478 0.564 234.059006 0.594 235.046143 0.583 235.048401 0.623 235.054291 1.494 235.06665 0.283 236.050827 0.254 236.062164 1.17 236.074615 0.302 237.025986 0.208 237.039154 0.439 237.045959 0.424 237.057449 0.683 238.033859 0.221 238.04747 1.066 238.06633 0.546 239.042679 3.72 239.054459 0.216 239.061493 0.344 240.036957 0.3 240.049606 0.216 240.062057 0.278 241.057404 0.702 242.05249 1.341 243.055588 0.21 243.066864 0.343 244.024734 0.268 244.037415 0.207 244.044281 1.267 244.068161 0.459 245.032394 2.538 245.052185 11.264 245.071091 0.224 246.032639 0.204 246.040222 19.444 246.046509 0.915 246.059143 1.502 247.032745 0.885 247.036163 0.728 247.042191 0.896 247.048004 100.0 247.054504 0.321 247.060165 0.306 247.066895 12.352 248.016907 0.589 248.025986 0.581 248.031998 85.190002 248.05574 4.22 248.062119 7.889 248.074615 5.98 249.027145 3.294 249.047012 0.372 249.059357 0.412 249.063416 2.723 249.069946 6.573 249.08255 5.929 250.03392 0.289 250.046509 0.911 250.058823 0.238 250.077713 18.356001 251.029312 0.253 251.041901 0.754 251.049072 1.859 251.061584 0.221 251.085541 0.213 252.03714 0.405 252.049576 1.762 252.056992 13.543 252.093399 0.506 253.044861 2.142 253.057373 0.925 253.070221 0.304 254.052643 2.518 254.065063 0.735 254.071625 1.481 255.036758 4.442 255.047791 0.273 255.060303 0.627 255.068375 0.369 255.073151 0.678 255.079529 0.347 256.044403 0.483 256.051605 0.268 256.068237 2.957 256.087189 0.297 257.032257 0.65 257.052185 6.405 257.064209 0.299 258.040253 0.252 258.053741 0.471 258.059021 1.23 259.047638 0.758 259.066833 0.334 260.043945 1.215 261.063507 2.668 261.069977 0.31 262.058624 1.115 263.040405 0.41 263.072693 8.472 264.056976 1.064 264.077148 0.526 265.058167 0.931 266.052704 1.763 266.065186 0.209 267.037842 0.87 267.072693 1.655 268.069519 1.259 268.088379 1.901 269.087738 0.79 271.035339 0.483 271.055908 4.294 272.043335 1.068 272.062988 4.786 273.047607 0.224 273.050995 1.314 273.070099 1.285 274.035126 0.346 274.059235 3.287 274.077881 5.764 275.04303 45.044998 275.061096 0.245 275.085724 4.822 276.050232 0.423 276.069763 2.273 276.074768 3.837 276.093475 5.427 277.05719 2.505 277.077881 7.799 278.053131 0.223 278.065308 1.292 278.072998 0.253 279.060577 0.474 279.073151 1.336 280.068512 0.819 281.051788 0.404 281.063751 0.5 282.04776 1.001 282.071259 0.27 282.082916 1.11 283.055664 0.251 283.079376 3.942 284.043427 0.734 284.063446 6.647 284.098541 0.444 285.051392 0.267 286.059753 1.423 287.061798 0.206 287.072601 0.728 288.074371 2.031 289.057587 0.449 290.056915 0.768 290.072754 0.421 291.072113 1.067 292.069916 7.573 293.053558 6.579 293.083862 1.051 294.084137 3.586 295.069153 0.708 295.091736 0.268 296.065155 0.674 296.072754 0.365 296.083496 0.723 296.099335 2.111 297.08374 3.959 299.077362 0.629 301.058228 1.336 302.054596 0.904 302.072662 1.043 303.073364 0.487 303.079834 1.486 304.069763 36.453999 304.088257 42.423 304.104797 0.205 304.108185 0.343 306.084564 0.692 307.06839 0.765 308.063232 0.445 309.07196 0.46 310.079407 0.532 311.074249 1.03 313.089447 1.663 314.090332 7.225 315.074158 1.146 316.069336 6.579 317.0896 2.844 318.04834 0.416 320.063538 0.476 322.078949 1.36 323.062561 0.255 323.08667 0.379 324.058167 0.205 324.094421 36.891998 327.075226 0.697 328.068695 0.538 330.048279 0.254 333.096863 5.765 336.059082 1.8 336.062866 0.503 339.069244 0.525 342.08493 4.478 343.116028 0.888 344.003143 0.621 344.052155 0.362 344.062805 1.222 344.10144 73.730003 344.149048 0.325 348.059601 3.115 357.079834 2.187 359.111237 0.953 361.12796 20.931999 362.074646 0.603 377.085846 1.937 385.111359 0.639 387.11087 0.351 388.09198 12.335 404.993683 0.616 405.021637 0.806 405.066101 1.067 405.118286 92.627998 END IONS BEGIN IONS TITLE=CCMSLIB00010135274 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135274 SCANS=5550 40.12603 0.48 42.033737 0.662 45.011578 1.793 45.014141 1.819 53.001995 7.365 53.038383 8.206 54.033665 1.081 56.049271 8.988 58.052303 0.906 58.064926 2.173 68.049164 16.961 68.053574 0.582 69.056992 13.187 70.064835 7.966 80.049095 0.657 96.044044 0.77 108.024536 0.459 110.059555 0.509 114.0271 0.504 116.049095 1.634 122.039574 0.374 123.034805 0.675 127.035034 1.36 128.049957 1.155 130.064697 1.625 134.059692 1.21 135.035004 1.835 135.046402 0.412 136.043152 0.574 136.055359 1.656 137.050674 3.209 139.035019 3.789 140.030304 1.691 140.049179 0.5 141.014191 0.443 142.052322 0.957 143.06012 4.559 144.067856 0.563 146.07132 0.579 147.035156 0.361 148.055328 0.941 149.050644 1.163 149.716309 0.681 150.045868 4.197 151.034912 1.243 153.045502 1.565 154.046188 0.585 155.060028 3.85 156.067719 0.688 157.075745 5.401 158.059433 0.439 159.054611 0.364 160.055054 0.438 161.050781 1.864 161.070526 1.498 162.045868 4.329 162.060043 0.415 163.06636 2.946 167.060913 0.495 168.068039 0.638 172.086624 1.134 173.050934 1.584 173.522171 0.702 173.524399 0.681 174.045898 0.853 174.060165 0.419 175.053436 2.702 175.066956 4.223 175.085648 0.447 177.04599 0.556 178.041092 5.063 178.077423 1.221 181.040695 0.567 181.062393 0.474 182.041046 4.125 182.071182 4.868 183.055435 1.075 183.078903 1.203 184.062897 0.529 185.053329 0.354 185.070755 2.547 186.061325 0.901 187.05246 0.444 189.04364 0.664 190.043152 0.534 192.093094 1.123 199.060684 0.389 200.030457 1.578 200.062012 3.145 201.025391 0.4 201.044601 0.722 201.047638 0.362 201.068893 0.874 202.046127 3.071 202.07753 2.916 203.04892 11.789 203.08519 1.557 206.040833 0.541 206.072205 1.59 207.031845 0.368 209.051544 0.483 210.066589 1.049 211.07373 1.442 214.051498 0.699 216.056992 0.8 217.033096 1.596 217.05722 1.311 220.036789 6.711 220.057571 0.866 221.031128 0.353 223.047653 1.025 227.041641 13.988 228.049713 2.575 228.07605 0.431 229.059738 1.942 230.072495 2.039 231.03714 0.611 231.080276 2.994 232.036987 3.331 235.046143 0.63 235.048645 0.672 238.047211 0.767 239.042664 1.525 241.057388 0.757 242.052444 1.447 244.044098 0.367 244.068161 0.495 245.052246 12.161 246.040237 3.232 247.04776 31.181 248.031891 23.381001 248.056549 1.098 249.026855 1.776 249.059357 0.445 249.084824 0.609 250.077805 1.456 251.04866 0.628 252.057068 4.431 254.052734 0.593 255.03688 4.795 255.068375 0.399 256.046143 0.376 256.067993 2.368 257.052155 6.54 258.053741 0.509 259.047577 0.818 260.043945 1.312 261.063507 2.88 262.058624 1.204 263.040405 0.442 263.072693 9.146 264.077148 0.568 265.058472 1.005 266.052795 1.904 267.037567 0.486 267.072693 1.787 268.069519 1.359 269.08725 0.853 271.055908 4.635 272.06311 5.167 273.050995 1.418 274.05954 1.646 275.042999 48.630001 276.074585 4.142 277.056 2.704 277.078857 3.341 279.07309 1.218 281.051331 0.436 282.082306 1.198 283.079376 4.256 284.063477 7.176 284.098541 0.479 286.059753 1.536 287.072601 0.785 288.074371 2.193 289.057587 0.484 290.056915 0.829 291.072113 1.152 292.069916 8.176 293.053558 7.102 293.083862 1.135 294.084137 3.871 295.069153 0.764 296.065155 0.728 296.072754 0.394 296.099152 2.279 297.08374 4.274 299.077362 0.68 301.058228 1.443 302.054596 0.976 303.078339 1.172 304.070221 13.872 306.086304 0.407 307.068542 0.826 309.072449 0.497 310.079803 0.574 311.074219 1.112 313.089447 1.795 314.090363 7.8 315.074158 1.238 316.069275 7.103 317.0896 3.07 318.04834 0.449 320.063538 0.514 322.079041 1.468 324.094635 18.475 327.075806 0.752 328.068695 0.581 333.096863 6.224 336.059082 1.944 336.062866 0.544 339.069244 0.567 342.08493 4.834 343.116028 0.959 344.003143 0.671 344.052155 0.391 344.062805 1.319 344.10144 79.598 344.149048 0.351 348.059601 3.363 357.079834 2.361 359.111237 1.029 361.12796 22.598 362.074646 0.651 377.085846 2.091 385.111359 0.69 387.11087 0.379 388.09198 13.317 404.993683 0.665 405.021637 0.87 405.066101 1.152 405.118286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135275 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135275 SCANS=5551 42.033737 1.361 53.001995 15.145 53.038383 16.874001 54.033665 2.223 56.049271 18.482 58.052303 1.863 58.064888 4.468 68.049164 34.876999 68.053574 1.196 69.056992 27.115999 70.064819 16.379999 80.049095 1.351 96.044044 1.584 108.024536 0.944 110.059555 1.047 114.0271 1.037 116.049095 3.359 122.039574 0.77 123.034805 1.388 127.035034 2.796 128.049957 2.374 130.064697 3.342 134.059692 2.489 135.035004 3.773 135.046402 0.846 136.043152 1.18 136.055359 3.405 137.050674 6.599 139.035019 7.79 140.030304 3.477 140.049179 1.028 141.014191 0.912 142.052322 1.967 143.06012 9.375 144.067856 1.158 146.07132 1.19 147.035156 0.743 148.055328 1.936 149.050644 2.391 150.045868 8.63 151.034912 2.556 153.045502 3.219 154.046188 1.202 155.060028 7.917 156.067719 1.414 157.075745 11.105 158.059433 0.904 159.054611 0.749 160.055054 0.901 161.050781 3.833 161.070526 3.081 162.045868 8.901 162.060043 0.852 163.06636 6.058 167.060913 1.019 168.068039 1.312 172.086624 2.332 173.050934 3.257 173.522141 1.347 173.524399 1.401 174.045898 1.754 174.060165 0.862 175.053436 5.556 175.066956 8.684 175.085648 0.919 177.04599 1.143 178.041092 10.411 178.077423 2.51 181.040695 1.166 181.062393 0.976 182.041046 8.481 182.071182 10.011 183.055435 2.212 183.078903 2.473 184.062897 1.089 185.053329 0.728 185.070755 5.238 186.061325 1.853 187.05246 0.912 189.04364 1.365 190.043152 1.097 192.093094 2.308 199.060684 0.8 200.030457 3.244 200.062012 6.467 201.025391 0.822 201.044601 1.485 201.047638 0.745 201.068893 1.796 202.046127 6.315 202.07753 5.995 203.04892 24.240999 203.08519 3.202 206.040833 1.113 206.072205 3.27 207.031845 0.756 209.051544 0.993 210.066589 2.157 211.07373 2.965 214.051498 1.438 216.056992 1.646 217.033096 3.282 217.05722 2.696 220.036789 13.8 220.057571 1.78 221.031128 0.725 223.047653 2.107 227.041641 28.764 228.049713 5.294 228.07605 0.886 229.059738 3.994 230.072495 4.192 231.03714 1.257 231.080276 6.157 232.036987 6.849 235.046143 1.295 235.048645 1.382 238.047211 1.577 239.042664 3.137 241.057388 1.558 242.052444 2.976 244.044098 0.755 244.068161 1.018 245.052246 25.006001 246.040237 6.646 247.04776 64.117996 248.031891 48.077999 248.056549 2.258 249.026855 3.653 249.059357 0.914 249.084824 1.252 250.077805 2.993 251.04866 1.292 252.057068 9.111 254.052734 1.22 255.03688 9.86 255.068375 0.82 256.046143 0.774 256.067993 4.87 257.052155 13.448 258.053741 1.046 259.047577 1.683 260.043945 2.698 261.063507 5.923 262.058624 2.475 263.040405 0.909 263.072693 18.808001 264.077148 1.169 265.058472 2.067 266.052795 3.915 267.037567 0.999 267.072693 3.675 268.069519 2.795 269.08725 1.754 271.055908 9.532 272.06311 10.624 273.050995 2.916 274.05954 3.385 275.042999 100.0 276.074585 8.518 277.056 5.561 277.078857 6.871 279.07309 2.504 281.051331 0.897 282.082306 2.465 283.079376 8.752 284.063477 14.756 284.098541 0.986 286.059753 3.159 287.072601 1.615 288.074371 4.509 289.057587 0.996 290.056915 1.705 291.072113 2.369 292.069763 16.812 293.053558 14.605 293.083862 2.334 294.084137 7.961 295.069153 1.572 296.065155 1.496 296.072754 0.811 296.099152 4.686 297.08374 8.789 299.077362 1.397 301.058228 2.967 302.054596 2.008 303.078339 2.41 304.070129 28.525 306.086304 0.838 307.068542 1.699 309.072449 1.021 310.079803 1.181 311.074219 2.287 313.089447 3.691 314.090363 16.039 315.074158 2.545 316.069214 14.605 317.0896 6.313 318.04834 0.924 320.063538 1.056 322.079041 3.018 324.094604 37.990002 327.075806 1.547 328.068695 1.194 336.059082 3.997 339.069244 1.166 342.08493 9.941 343.116028 1.972 344.052155 0.804 344.100739 27.530001 344.149048 0.722 348.059326 6.691 357.079834 4.855 359.111237 2.116 362.074646 1.338 377.085419 2.584 385.111359 1.418 387.11087 0.78 388.091156 1.141 405.117432 20.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010135276 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135276 SCANS=5552 40.12603 0.48 45.011578 1.793 45.014141 1.819 58.064968 2.114 70.06488 2.288 149.716309 0.681 173.522186 0.702 292.07077 1.246 304.07016 7.551 333.096863 6.224 336.062866 0.544 344.003143 0.671 344.062805 1.319 344.101532 79.598 348.059875 3.363 361.12796 22.598 377.08609 2.091 388.09201 13.317 404.993683 0.665 405.021637 0.87 405.066101 1.152 405.118378 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135277 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135277 SCANS=5553 275.043488 30.974001 304.071381 23.332001 316.069916 15.222 324.095337 26.457001 344.101624 100.0 405.118073 26.018999 END IONS BEGIN IONS TITLE=CCMSLIB00010135278 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135278 SCANS=5554 42.03371 1.361 53.00198 15.145 53.038372 16.874001 54.033672 2.223 56.049263 17.084 58.052292 1.417 58.064857 4.305 68.049141 34.876999 68.053574 1.196 69.056984 27.115999 70.064812 16.379999 80.049095 1.351 96.043938 1.267 110.059525 1.047 116.048935 3.259 127.034973 2.796 128.049973 2.374 130.064621 2.993 134.059555 2.424 135.035004 3.773 136.055267 3.405 137.05069 6.599 139.034912 7.79 140.03035 3.477 140.049179 1.028 142.052216 1.461 143.060059 9.375 144.068008 1.158 148.055298 1.57 149.050568 2.391 150.045761 7.168 151.034851 2.556 153.045425 2.749 155.059982 7.917 157.075684 11.105 161.050705 3.833 161.070297 2.602 162.045685 8.901 163.066284 6.056 167.060562 1.019 168.067841 1.312 172.086258 2.332 173.05098 3.257 174.045761 1.754 175.053345 4.792 175.066833 8.684 177.045731 1.107 178.041046 10.411 178.077332 2.51 182.040909 7.164 182.07103 8.65 183.055222 2.212 183.07869 2.228 184.062531 1.089 185.070648 5.238 186.060883 1.583 189.044373 1.279 190.04335 1.097 192.092834 2.308 200.03038 3.244 200.061951 6.444 201.044601 1.485 201.068573 1.516 202.04599 6.315 202.077362 5.608 203.048798 24.240999 203.085098 2.901 206.072006 3.27 209.051559 0.993 210.066635 2.157 211.073654 2.965 214.051422 1.438 216.05687 1.488 217.032928 3.079 217.057144 2.696 220.036652 13.8 220.057678 1.78 223.048019 2.107 227.041473 28.764 228.0495 4.748 229.059433 3.994 230.072266 4.192 231.037704 1.028 231.080078 6.157 232.03688 6.849 235.046143 1.295 238.04657 1.577 239.042633 3.137 241.056686 1.558 242.052231 2.527 244.068161 1.018 245.052002 25.006001 246.040039 5.66 247.047577 64.117996 248.031708 48.077999 248.05687 2.258 249.026703 3.11 249.084854 1.249 250.077454 2.993 251.049149 1.174 252.056885 9.111 254.052734 1.22 255.036682 9.86 256.067963 4.87 257.051849 13.448 258.05368 1.046 259.04718 1.325 260.043915 2.527 261.063171 5.923 262.058319 2.365 263.07254 18.808001 264.077148 1.169 265.058136 2.067 266.052673 3.915 267.072693 3.675 268.069061 2.795 269.086853 1.754 271.055695 9.532 272.062958 10.624 273.050568 2.916 274.059174 3.257 275.042786 100.0 276.074402 7.975 277.056152 5.561 277.078857 6.056 279.072906 1.564 282.081696 2.379 283.078888 7.593 284.063263 14.756 286.059967 3.159 287.072601 1.615 288.073914 4.476 290.055786 1.486 291.072052 2.369 292.069458 16.027 293.053284 12.946 293.08374 2.334 294.083679 7.961 296.065155 1.496 296.098907 4.686 297.083282 8.789 299.077332 1.397 301.057617 2.967 302.053619 1.638 303.078186 2.41 304.06958 28.525 307.068329 1.699 309.07312 1.021 311.073853 2.287 313.089264 3.691 314.090057 16.039 315.073669 2.484 316.068817 14.188 317.088989 6.313 320.064178 0.996 322.078644 3.018 324.094299 37.613998 328.068237 1.194 336.058807 3.997 339.069885 1.166 342.084351 9.754 343.115906 1.675 344.10025 25.329 348.059082 6.691 357.079498 4.855 359.110809 1.94 362.074799 1.164 377.084595 2.584 385.110962 1.418 388.09201 1.141 405.117035 20.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010135279 PEPMASS=405.117 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=MCE-DRUG NAME=Tosufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135279 SCANS=5555 40.124123 0.463 40.12603 0.48 45.011578 1.793 45.014141 1.819 58.064968 2.114 70.06488 2.288 149.716309 0.681 292.07077 1.246 304.070282 7.551 333.096863 6.224 336.062866 0.544 344.003143 0.671 344.062805 1.319 344.101532 79.598 348.059875 3.363 361.12793 22.598 377.08609 2.091 388.09198 13.317 404.993683 0.665 405.021637 0.87 405.066101 1.152 405.118347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135280 PEPMASS=472.144 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=MCE-DRUG NAME=MK-8033 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c3=O)nc2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135280 SCANS=5556 42.033924 0.886 53.038651 0.054 54.033859 0.061 65.038559 0.27 75.025459 0.164 75.028252 0.095 75.030106 0.225 93.044792 0.082 95.060379 0.436 105.044731 0.058 107.060219 0.327 109.03968 0.069 109.075897 1.421 110.059998 0.334 115.054253 0.303 119.060387 0.178 120.055603 0.061 122.015083 0.071 137.016891 0.234 139.05423 0.255 140.049515 0.168 149.038651 0.057 149.710159 0.112 149.712509 0.212 149.715439 0.314 149.718582 0.214 149.720154 0.058 149.721664 0.063 149.725281 0.112 150.046478 0.272 151.054398 0.088 152.062073 0.243 154.065277 0.057 155.027344 0.552 161.038681 0.299 162.046463 0.353 163.054306 1.161 164.049606 0.078 164.062103 0.338 165.070007 0.757 166.06517 0.422 167.07309 0.159 169.064896 0.542 173.518951 0.167 173.521378 0.136 173.524155 0.235 173.526413 0.216 174.0466 0.4 175.041885 0.19 175.054413 0.239 176.062241 1.076 177.05751 0.388 177.070053 0.783 178.065292 0.282 178.077652 0.127 179.060577 0.097 179.072952 0.152 180.080902 0.107 185.038803 0.073 185.059753 0.071 187.054398 0.468 188.049637 0.26 188.06218 0.11 189.057419 0.212 189.069931 0.401 190.065201 3.437 190.077835 0.142 191.049255 0.119 191.072998 1.292 191.085648 0.126 192.080841 0.182 193.064941 0.466 194.060196 0.342 198.046555 0.266 199.041733 0.185 199.054291 0.222 200.049728 0.093 200.062195 0.994 201.057449 1.048 201.070038 0.294 202.052704 0.064 202.065262 0.671 202.077866 0.778 203.06073 0.156 203.073105 2.659 204.055847 0.133 204.068878 0.086 204.080963 3.948 205.065002 0.086 205.076187 0.378 205.088791 0.126 206.084167 0.07 207.068024 0.168 208.075989 0.438 209.060455 0.117 211.054443 0.168 212.049698 0.398 212.062134 0.083 213.057541 0.185 213.070084 0.358 214.065353 0.929 215.06041 0.113 215.073135 0.401 215.085754 0.24 216.06839 0.396 216.080963 0.889 217.052261 0.066 217.076263 0.202 217.088791 1.067 218.060287 0.636 218.083893 0.169 218.096741 0.427 219.068268 0.226 219.080627 0.196 219.092117 0.149 220.075928 0.207 227.073212 0.462 228.068207 0.116 228.074265 0.069 228.081009 5.138 229.065475 0.053 229.076263 4.465 229.088669 1.387 230.060303 0.09 230.071198 0.114 230.084091 5.596 231.067963 0.174 231.079498 0.082 231.091949 1.908 232.075958 0.45 232.100159 0.077 235.062897 0.055 239.06041 0.075 240.068481 0.138 241.076263 0.217 241.088806 0.583 242.071869 0.066 242.084061 0.473 242.096558 1.177 243.09201 1.819 243.104431 0.325 244.075867 0.207 244.087006 0.075 244.100006 0.887 244.112213 0.207 245.083633 0.08 245.094894 0.094 245.107513 1.117 246.0914 0.069 246.102646 0.607 253.076141 0.176 254.071594 0.073 254.083847 0.115 255.079208 0.602 255.091522 0.175 256.075653 0.368 256.087036 2.856 256.09903 0.064 257.071167 0.341 257.083618 0.54 257.091827 1.381 257.094849 0.946 258.078857 1.383 259.086853 0.716 268.087128 0.088 269.095123 0.13 270.091919 0.125 270.100037 0.332 270.102844 1.262 271.086884 0.214 271.09964 0.057 271.110687 2.954 272.095154 0.126 272.109039 0.066 272.11853 17.358 273.102386 0.292 273.127319 0.283 274.097839 0.078 282.102966 0.085 283.07428 0.082 283.110748 0.226 284.082275 0.441 285.090118 0.413 298.097748 0.152 299.105652 1.695 300.01004 0.231 300.033203 0.735 300.049561 0.527 300.08139 0.059 300.086761 0.101 300.093109 0.253 300.097443 0.212 300.113403 100.0 300.129242 0.191 300.133514 0.275 300.138947 0.101 300.177826 0.567 300.193756 0.764 300.216522 0.267 300.239197 0.132 301.121307 5.815 302.129089 0.253 316.108521 1.791 318.124054 0.633 364.076294 0.276 408.182434 1.624 472.144165 2.667 END IONS BEGIN IONS TITLE=CCMSLIB00010135281 PEPMASS=472.144 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=MCE-DRUG NAME=MK-8033 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c3=O)nc2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135281 SCANS=5557 75.025459 0.164 75.030663 0.225 95.06031 0.162 107.060219 0.327 109.075882 1.421 110.059967 0.283 137.016907 0.234 155.027344 0.552 165.070129 0.382 166.064941 0.175 173.518478 0.167 173.527206 0.216 190.065186 1.323 191.072937 0.426 202.078064 0.23 203.073242 0.229 204.081055 2.502 208.076187 0.438 209.060837 0.117 214.064789 0.124 216.080688 0.256 217.088486 0.25 218.060303 0.636 218.096924 0.427 219.068726 0.169 220.075912 0.144 228.081131 1.507 229.088242 1.264 230.084259 2.242 231.091995 1.908 232.07605 0.45 242.096069 0.416 243.093674 0.341 244.101501 0.466 245.107605 1.117 246.101791 0.276 255.091095 0.166 256.086975 1.014 257.091827 1.381 258.078918 1.28 259.087067 0.716 270.100037 0.332 271.110748 2.484 272.118683 17.358 273.102203 0.292 273.127319 0.283 283.111023 0.226 284.082733 0.306 285.09021 0.413 299.105804 1.695 300.01004 0.231 300.033203 0.735 300.049561 0.527 300.113556 100.0 300.177826 0.567 300.193756 0.764 300.216522 0.267 300.239197 0.132 301.118439 0.237 301.121368 5.815 302.129059 0.253 316.108582 1.791 318.124054 0.633 364.076294 0.276 408.182434 1.624 472.144165 2.667 END IONS BEGIN IONS TITLE=CCMSLIB00010135282 PEPMASS=472.144 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=MCE-DRUG NAME=MK-8033 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c3=O)nc2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135282 SCANS=5558 95.06031 0.285 107.060066 0.333 109.075905 0.539 110.059967 0.5 137.016785 0.412 165.070129 0.673 166.064941 0.309 173.527206 0.38 190.065186 2.333 191.072937 0.751 202.078064 0.406 203.073242 0.404 204.081055 4.412 208.076187 0.772 209.060837 0.207 214.064789 0.219 216.080688 0.451 217.088486 0.441 218.060303 1.122 218.096924 0.754 219.068726 0.298 220.075912 0.253 228.081131 2.657 229.088242 2.228 230.084259 3.955 231.091995 3.366 232.07605 0.793 242.096069 0.734 243.093674 0.601 244.101501 0.822 245.107605 1.969 246.101791 0.487 255.091095 0.294 256.086975 1.789 257.091827 2.436 258.078918 2.258 259.087067 1.262 270.100037 0.586 271.110748 4.382 272.118683 30.614 273.102203 0.516 273.127319 0.498 283.111023 0.399 284.082733 0.54 285.09021 0.729 299.105804 2.99 300.01062 0.239 300.033112 0.718 300.049622 0.576 300.113525 100.0 300.177673 0.547 300.193451 0.703 300.21701 0.248 301.121521 10.257 316.108521 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010135283 PEPMASS=472.144 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=MCE-DRUG NAME=MK-8033 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c3=O)nc2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135283 SCANS=5559 75.025406 0.164 75.030594 0.225 107.059959 0.295 109.075645 0.934 137.01712 0.131 155.026978 0.429 173.518478 0.167 300.008942 0.231 300.033264 0.735 300.049286 0.527 300.113495 100.0 300.177704 0.567 300.193817 0.764 300.216187 0.267 300.239197 0.132 301.120178 0.809 302.1297 0.182 316.108398 0.85 318.124023 0.424 364.07663 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010135284 PEPMASS=472.144 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=MCE-DRUG NAME=MK-8033 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c3=O)nc2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135284 SCANS=5560 75.02552 0.196 75.030769 0.172 107.060547 0.425 109.076027 1.846 155.027634 0.717 300.010864 0.276 300.033234 0.78 300.049805 0.674 300.113678 100.0 300.178223 0.443 300.193909 0.705 300.216675 0.203 301.118439 0.308 302.128601 0.329 316.110535 0.167 318.124054 0.823 364.076111 0.358 408.182434 2.111 472.144165 3.465 END IONS BEGIN IONS TITLE=CCMSLIB00010135285 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135285 SCANS=5561 41.038708 5.132 43.017944 28.539 43.236771 1.764 43.239159 1.237 52.018234 1.93 53.002262 1.661 53.013554 0.228 53.038662 2.262 54.033867 0.394 55.054291 69.327003 55.057003 0.813 57.03355 4.675 57.044777 1.779 57.069916 33.365002 57.072842 0.451 58.028816 0.275 65.038605 5.287 66.033836 1.217 67.029106 0.264 67.05423 69.907997 67.057907 0.989 67.060745 0.881 68.013115 0.561 77.997444 0.976 79.029068 6.845 80.036888 0.55 81.044724 1.566 82.039986 0.387 85.064743 10.105 91.029091 0.459 92.036949 0.307 93.044777 0.483 94.052574 0.514 95.02404 0.653 95.04789 1.299 104.036919 1.783 106.040138 0.237 107.023964 0.218 108.031715 0.298 108.055649 1.482 109.063545 0.239 117.070068 0.468 119.02404 0.355 119.047836 0.28 120.055641 0.853 121.039696 0.295 121.063545 0.422 122.034927 1.064 129.01474 0.243 131.047928 1.162 133.05101 0.486 135.06662 4.438 136.050613 14.444 136.074448 0.278 140.045532 0.245 141.014893 0.884 146.058655 0.526 147.042816 0.726 147.06662 34.176998 148.050507 0.603 148.074524 14.594 149.045959 1.898 149.70433 0.315 149.709946 0.288 149.713593 1.096 149.716248 1.305 149.719376 0.428 149.727905 0.272 159.066635 0.945 160.074631 0.565 163.049011 0.769 163.053375 0.374 163.061615 65.199997 163.069427 0.252 164.049438 0.543 164.069504 7.853 167.030548 0.23 173.517746 0.617 173.521378 0.675 173.524124 0.819 173.526413 0.427 173.535019 0.439 175.061859 1.145 176.069702 2.964 177.040924 0.263 190.085114 0.336 191.05658 10.727 192.025787 0.222 192.064545 1.293 201.026184 0.345 219.036697 0.54 247.118973 0.54 271.062958 0.718 273.058838 1.919 277.090454 3.266 288.05899 1.421 289.054108 1.196 290.061707 1.783 305.00354 0.601 305.084778 100.0 305.11496 0.606 305.147675 0.449 305.167358 0.727 317.084778 2.456 331.100555 1.826 343.100189 1.233 389.141907 84.389999 389.258789 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135286 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135286 SCANS=5562 41.038708 5.132 43.017944 28.539 43.236771 1.764 43.239159 1.237 53.002262 1.661 53.038662 2.262 55.054291 69.327003 55.057003 0.813 57.03355 4.675 57.069916 33.365002 57.072842 0.451 65.038605 5.287 67.05423 69.907997 67.057907 0.989 67.060745 0.881 85.064743 10.105 95.047897 1.299 117.070068 0.468 135.067169 0.602 136.05101 0.875 141.015076 0.591 147.066833 8.015 148.0746 14.594 149.046234 0.777 160.074783 0.565 163.049011 0.769 163.061737 65.199997 164.069626 5.161 173.517746 0.617 173.521088 0.675 173.52504 0.737 173.535019 0.439 175.061981 1.145 176.069855 2.964 191.056641 10.727 192.064697 1.293 247.118973 0.54 271.062592 0.509 273.058899 1.919 277.090637 3.266 288.059265 1.421 289.054504 1.029 290.061798 1.783 305.00354 0.601 305.084808 100.0 305.11496 0.606 305.147675 0.449 305.167358 0.727 317.084717 2.456 331.100647 1.826 343.100189 1.233 389.141907 84.389999 389.258789 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135287 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135287 SCANS=5563 41.038734 7.402 43.017982 38.005001 53.002285 2.396 53.038685 3.263 55.054321 100.0 57.033596 6.264 57.069977 30.525 65.038651 7.627 67.054283 83.323997 85.064888 4.522 95.047897 1.874 135.067169 0.869 136.05101 1.261 141.015076 0.852 147.066833 11.561 148.074631 21.051001 149.046234 1.121 160.074783 0.815 163.049011 1.11 163.061813 94.046997 164.069595 7.445 173.517746 0.889 173.52243 0.922 173.535019 0.633 175.061981 1.651 176.069916 4.276 191.056885 11.133 192.064697 1.865 271.062592 0.735 273.058899 2.768 277.090851 4.711 288.059265 2.05 289.054504 1.485 290.062286 2.571 305.085388 48.049 317.085083 3.283 331.101288 2.383 343.100006 1.339 END IONS BEGIN IONS TITLE=CCMSLIB00010135288 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135288 SCANS=5564 43.017895 3.304 43.236771 2.091 43.239159 1.465 55.054203 3.491 57.069836 5.216 67.054146 10.18 85.064674 7.892 173.520142 0.665 173.52504 0.873 305.084534 39.013 305.11496 0.719 389.141907 100.0 389.258789 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010135289 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135289 SCANS=5565 41.038673 4.36 43.017918 28.539 53.002213 0.828 53.038616 1.143 55.05426 58.941002 55.057003 0.813 57.033508 4.675 57.069889 33.365002 57.072842 0.451 65.038544 3.435 67.054199 69.907997 67.057907 0.989 67.060745 0.881 85.064743 10.105 117.070068 0.468 148.074326 1.739 163.061508 22.811001 164.069977 0.492 173.520599 0.675 176.069641 0.883 191.056473 10.727 247.118973 0.54 277.089966 1.075 290.060425 0.65 305.00354 0.601 305.084686 100.0 305.147675 0.449 305.167358 0.727 317.084381 2.456 331.100067 1.826 343.100311 1.233 389.141968 1.864 END IONS BEGIN IONS TITLE=CCMSLIB00010135290 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135290 SCANS=5566 41.038734 7.402 43.01799 38.005001 53.002285 2.396 53.038685 3.263 55.054337 100.0 57.033596 6.264 57.069992 30.525 65.038651 7.627 67.054298 83.323997 85.064888 4.522 95.047897 1.874 135.067169 0.869 136.05101 1.261 141.015076 0.852 147.066849 11.561 148.074631 21.051001 149.046234 1.121 160.074783 0.815 163.049011 1.11 163.061829 94.046997 164.069626 7.445 173.52243 0.922 175.061981 1.651 176.069916 4.276 191.056885 11.133 192.064697 1.865 271.062592 0.735 273.058899 2.768 277.090851 4.711 288.059265 2.05 289.054504 1.485 290.062286 2.571 305.085388 48.049 317.085083 3.283 331.101288 2.383 343.100006 1.339 END IONS BEGIN IONS TITLE=CCMSLIB00010135291 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135291 SCANS=5567 43.017895 3.304 43.236771 2.091 43.239159 1.465 55.054203 3.491 57.069836 5.216 67.054153 10.18 85.064674 7.892 173.52504 0.873 305.084473 39.013 305.11496 0.719 389.141815 100.0 389.258789 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010135292 PEPMASS=389.142 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=MCE-DRUG NAME=449811-92-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135292 SCANS=5568 41.038673 4.36 43.017921 28.539 53.002213 0.828 53.038616 1.143 55.054268 58.941002 55.057003 0.813 57.033508 4.675 57.069897 33.365002 57.072842 0.451 65.038544 3.435 67.054207 69.907997 67.057907 0.989 67.060745 0.881 85.064751 10.105 117.070068 0.468 148.074326 1.739 163.061508 22.811001 164.069977 0.492 173.520599 0.675 176.069641 0.883 191.056473 10.727 247.118973 0.54 277.089966 1.075 290.060425 0.65 305.00354 0.601 305.084656 100.0 305.147675 0.449 305.167358 0.727 317.084381 2.456 331.100067 1.826 343.100311 1.233 389.141968 1.864 END IONS BEGIN IONS TITLE=CCMSLIB00010135293 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135293 SCANS=5569 40.018265 0.23 42.033905 0.3 43.017937 0.466 43.029144 5.27 44.013153 2.182 44.130547 1.557 44.133003 1.419 46.028801 6.862 51.022964 3.499 53.038612 1.13 53.997456 0.646 55.017918 0.177 55.05426 1.793 57.033474 0.465 65.013412 0.472 65.038589 0.681 65.041336 0.231 65.997414 1.145 66.046387 0.645 67.029121 0.194 67.054214 7.979 68.013062 15.653 69.008293 0.303 70.039932 0.23 71.023972 9.867 77.038559 1.979 78.046379 0.551 79.054214 11.353 79.059555 0.396 81.069862 51.375 81.07209 0.729 81.074356 0.642 88.01812 0.193 91.054237 2.004 92.049461 0.661 93.008308 1.891 93.057281 4.708 93.069855 1.902 93.992325 8.987 94.039925 0.357 94.065109 1.141 95.023849 0.445 95.049118 6.305 95.085526 15.456 99.08046 2.307 103.054199 1.903 104.049454 1.154 105.033493 1.395 105.044716 1.031 105.069885 2.371 106.065353 0.746 111.018921 4.878 114.033798 5.032 115.054222 0.24 116.062103 0.228 117.057281 0.821 117.069901 0.245 118.065132 4.726 119.072922 1.077 120.044327 0.342 120.080788 38.751999 120.084595 0.422 121.003403 1.45 122.034958 2.935 123.080437 2.09 128.049469 0.905 128.062088 0.288 129.070007 0.798 130.065201 0.194 132.04451 0.372 132.080872 4.159 133.088623 0.642 138.029877 34.165001 138.066147 0.569 140.045746 0.547 141.044724 0.67 142.028732 0.396 143.085556 0.295 144.080719 0.399 146.060028 16.783001 146.096512 1.412 149.703094 0.29 149.706711 0.213 149.711182 0.409 149.713882 0.473 149.715591 0.784 149.71843 0.444 149.726532 0.37 149.734177 0.178 156.032761 0.392 156.040405 60.660999 156.047974 0.376 157.101059 0.976 158.096527 4.611 159.104324 0.274 160.112152 2.801 163.06192 0.468 169.03978 1.475 171.055527 0.41 172.112274 0.825 173.071243 5.666 173.513611 0.344 173.517303 0.355 173.522369 0.53 173.524811 0.605 173.530579 0.371 185.07106 0.486 186.066025 0.209 187.050323 4.881 188.071045 0.653 196.112396 0.602 197.071564 0.743 198.128021 0.614 200.143784 1.04 212.082733 0.843 213.066147 25.371 214.159729 0.305 225.066391 1.058 240.077164 2.386 242.154404 1.623 244.133667 6.126 257.103729 5.28 257.164917 0.374 260.101074 0.444 260.148438 0.562 260.15155 0.471 260.164703 100.0 260.17746 0.438 260.180847 0.672 269.104523 0.621 285.160309 0.794 295.145782 0.551 303.171265 0.75 308.175537 0.357 313.156006 0.489 334.156189 0.498 335.142242 1.376 336.171021 1.495 362.150085 4.998 379.17804 1.079 380.162384 0.366 397.066742 0.498 397.187317 81.753998 END IONS BEGIN IONS TITLE=CCMSLIB00010135294 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135294 SCANS=5570 43.029259 0.676 44.130547 1.791 44.133003 1.633 46.028835 5.989 53.038647 0.356 55.054329 0.84 65.038704 0.404 67.054268 3.54 68.013123 4.65 71.024017 11.355 77.038902 0.337 79.054245 8.773 79.059555 0.456 81.069901 49.757 81.074356 0.739 91.054352 2.306 93.008347 0.603 93.069893 1.512 93.992401 0.83 94.039925 0.41 94.065292 0.457 95.023849 0.512 95.049217 0.681 95.085579 17.785999 99.080505 2.655 103.054169 0.432 104.04953 0.531 105.069923 2.728 106.065514 0.858 111.018997 5.327 118.065193 5.439 120.080879 44.595001 121.003403 1.669 122.034958 3.377 123.080475 2.405 129.070068 0.918 132.081009 4.344 138.029938 39.316002 138.066132 0.654 140.045746 0.63 143.085556 0.339 146.060196 2.637 146.096664 0.603 156.040482 64.639 157.101059 1.124 158.096741 0.906 163.06192 0.538 171.055466 0.44 173.071243 6.52 173.513611 0.396 173.517303 0.409 173.522415 0.61 173.525238 0.696 173.530579 0.427 187.050446 0.817 188.071045 0.751 196.11235 0.692 197.071564 0.855 198.128296 0.706 200.144348 0.449 212.082733 0.97 213.066254 29.195999 214.160278 0.35 225.066391 1.217 240.077164 2.745 242.154465 1.868 244.133667 7.05 257.103729 6.076 257.164917 0.43 260.101074 0.511 260.164886 100.0 269.104523 0.715 285.160309 0.913 295.145782 0.634 303.171265 0.863 308.175537 0.411 313.156006 0.563 334.156189 0.574 335.142242 1.584 336.171021 1.721 362.150085 5.751 379.17804 1.241 380.162384 0.421 397.066742 0.573 397.187317 94.081001 END IONS BEGIN IONS TITLE=CCMSLIB00010135295 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135295 SCANS=5571 43.029259 1.045 46.028843 9.265 53.038647 0.55 55.054329 1.3 65.038704 0.624 67.054291 5.476 68.013123 7.194 71.024025 17.566999 77.038902 0.521 79.05426 13.572 79.059555 0.706 81.069923 76.975998 81.074356 1.143 91.054329 3.568 93.008347 0.933 93.069893 2.339 93.992401 1.284 94.039925 0.635 94.065292 0.707 95.023849 0.792 95.049217 1.054 95.085602 27.516001 99.080559 4.108 103.054169 0.668 104.04953 0.822 105.069931 4.221 106.065514 1.327 111.01899 8.241 118.065247 8.415 120.08091 68.989998 121.003403 2.581 122.034988 5.225 123.080437 3.72 129.070068 1.421 132.080978 6.72 138.029984 60.824001 138.065659 0.61 140.046097 0.805 143.085556 0.525 146.060196 4.08 146.096664 0.933 156.040543 100.0 157.101059 1.738 158.096741 1.402 163.061905 0.833 171.055466 0.681 173.07132 10.087 173.517303 0.633 173.522415 0.944 187.050446 1.264 188.071045 1.162 196.112549 1.071 197.071564 1.323 198.12825 1.093 200.144348 0.694 212.082733 1.5 213.06633 26.923 214.160278 0.542 225.066696 1.883 240.077271 4.247 242.154465 2.4 244.133545 6.062 257.103638 1.741 257.164917 0.666 260.164978 70.813004 285.160767 1.413 295.145782 0.981 303.17099 1.174 313.156006 0.87 336.170929 1.127 362.150452 2.194 397.188232 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135296 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135296 SCANS=5572 44.130547 1.904 44.133003 1.735 138.029968 0.898 156.040009 3.608 173.525238 0.74 173.531281 0.454 213.065765 0.777 260.164642 8.37 397.066742 0.609 397.187256 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135297 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135297 SCANS=5573 46.028786 1.152 67.054085 0.509 68.013145 0.813 71.023972 1.988 79.054214 3.226 81.069824 17.125999 91.054474 0.493 95.085518 6.424 99.080391 1.26 105.069901 1.173 111.019043 1.126 118.065132 4.3 120.080811 22.757 122.034904 2.12 123.080521 2.275 132.081177 0.655 138.029892 31.705999 138.066422 0.654 140.045456 0.63 156.040436 59.293999 163.061935 0.402 173.071045 2.564 173.513611 0.396 173.529846 0.402 196.112122 0.641 198.128357 0.463 213.066238 29.195999 225.065735 0.549 240.077026 1.976 242.154465 1.868 244.133743 7.05 257.10376 6.076 260.101074 0.511 260.164886 100.0 269.104523 0.715 285.159729 0.683 303.171509 0.863 308.175537 0.411 334.156189 0.574 335.142242 1.584 336.171051 1.721 362.150024 5.751 379.17804 1.241 380.162384 0.421 397.187653 11.182 END IONS BEGIN IONS TITLE=CCMSLIB00010135298 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135298 SCANS=5574 43.029259 1.045 46.028862 9.265 53.038647 0.55 55.054329 1.3 65.038704 0.624 67.054291 5.476 68.013123 7.194 71.02404 17.566999 77.038902 0.521 79.054283 13.572 79.059555 0.706 81.069939 76.975998 81.074356 1.143 91.054329 3.568 93.008347 0.933 93.069893 2.339 93.992401 1.284 94.039925 0.635 94.065292 0.707 95.023849 0.792 95.049217 1.054 95.085617 27.516001 99.080559 4.108 103.054169 0.668 104.04953 0.822 105.069931 4.221 106.065514 1.327 111.01899 8.241 118.065247 8.415 120.080925 68.989998 121.003403 2.581 122.034988 5.225 123.080437 3.72 129.070068 1.421 132.080978 6.72 138.029999 60.824001 138.065659 0.61 140.046097 0.805 143.085556 0.525 146.060196 4.08 146.096664 0.933 156.040558 100.0 157.101059 1.738 158.096741 1.402 163.061905 0.833 171.055466 0.681 173.071365 10.087 173.517303 0.633 187.050446 1.264 188.071045 1.162 196.112549 1.071 197.071564 1.323 198.12825 1.093 200.144348 0.694 212.082733 1.5 213.06633 26.923 214.160278 0.542 225.066696 1.883 240.077271 4.247 242.154465 2.4 244.133545 6.062 257.103638 1.741 257.164917 0.666 260.164978 70.813004 285.160767 1.413 295.145782 0.981 303.17099 1.174 313.156006 0.87 336.170929 1.127 362.150452 2.194 397.188232 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135299 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135299 SCANS=5575 44.130547 1.904 44.133003 1.735 138.029968 0.898 156.040009 3.608 173.531281 0.454 213.065765 0.777 260.164612 8.37 397.066742 0.609 397.187195 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135300 PEPMASS=397.187 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=MCE-DRUG NAME=PF-04620110 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2C(=O)N(c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14- INCHIAUX=GEVVQZHMFVFGLN-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135300 SCANS=5576 46.028786 1.152 67.054085 0.509 68.013145 0.813 71.023972 1.988 79.054214 3.226 81.069839 17.125999 91.054474 0.493 95.085518 6.424 99.080391 1.26 105.069901 1.173 111.019043 1.126 118.065132 4.3 120.080841 22.757 122.034904 2.12 123.080521 2.275 132.081177 0.655 138.029907 31.705999 138.066422 0.654 140.045456 0.63 156.040466 59.293999 163.061935 0.402 173.071045 2.564 196.112122 0.641 198.128357 0.463 213.066254 29.195999 225.065735 0.549 240.077026 1.976 242.154465 1.868 244.133728 7.05 257.10376 6.076 260.101074 0.511 260.164886 100.0 269.104523 0.715 285.159729 0.683 303.171509 0.863 308.175537 0.411 334.156189 0.574 335.142242 1.584 336.171051 1.721 362.149963 5.751 379.17804 1.241 380.162384 0.421 397.187592 11.182 END IONS BEGIN IONS TITLE=CCMSLIB00010135301 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135301 SCANS=5577 40.018269 0.195 41.026089 0.25 42.033894 1.073 43.041729 0.547 44.049515 0.889 45.033524 2.043 45.348454 0.65 45.350998 0.505 46.764286 0.222 50.015186 0.226 51.004131 1.695 51.022968 1.376 52.018223 0.232 53.038635 0.133 54.033867 0.489 55.02914 0.335 55.054077 0.785 56.036922 0.25 56.049454 0.651 57.013535 2.117 57.044724 0.345 59.029179 0.812 63.023285 1.297 65.038528 0.688 66.033821 0.137 67.029068 0.74 67.054054 0.962 68.013054 0.278 68.036858 3.421 69.044647 3.66 70.021339 0.251 71.029137 0.137 72.044312 1.753 74.059967 0.286 75.004066 5.982 75.022903 0.823 77.019714 0.498 77.038475 0.471 78.046387 0.411 79.021019 0.743 79.029022 0.299 79.054199 0.685 81.013626 0.311 81.044678 3.259 82.039955 0.252 82.05249 1.627 83.023949 0.447 83.029137 5.915 83.047722 3.459 83.060043 0.352 84.031754 0.828 84.044411 0.316 84.055542 1.702 85.039612 0.22 88.011925 0.848 89.01976 0.162 89.038582 0.442 91.054169 1.144 93.044701 0.56 94.021332 0.186 94.039932 5.203 94.05249 0.464 95.029144 0.327 95.048012 4.011 95.059837 0.267 96.031578 0.637 96.03698 3.502 96.055557 3.691 97.03965 0.142 97.044769 2.098 98.060013 0.225 101.019745 46.390999 101.023064 0.444 103.035431 0.181 105.033348 0.402 105.044693 0.207 106.03997 0.692 107.02916 1.045 107.047806 0.606 107.085442 0.344 108.055603 3.579 109.044785 13.886 109.050819 0.154 109.063393 1.533 109.101196 0.54 110.034828 2.408 110.040092 0.27 110.058746 0.176 110.07119 0.136 111.018898 0.256 111.024055 0.211 111.04261 1.042 111.055328 1.014 112.031906 0.376 112.050499 1.736 112.063042 1.213 113.034546 0.427 113.039703 0.697 113.071022 0.606 114.027565 8.921 115.035393 2.252 116.043137 0.319 118.028778 0.32 118.040016 0.235 120.055618 2.014 121.050835 1.242 121.063347 0.529 122.034973 0.752 122.040062 1.843 122.058662 2.236 122.071274 0.275 123.02401 0.615 123.035286 0.298 123.066498 2.362 124.031998 0.348 124.050308 0.315 125.019753 0.628 125.039703 0.496 125.096031 0.361 126.047295 0.566 126.066345 0.486 127.01899 0.889 127.035355 6.605 127.050308 0.151 128.043228 0.198 128.081848 0.488 129.014648 10.507 129.05101 0.625 131.030334 0.184 132.042999 0.646 133.050873 1.702 134.034958 0.143 134.058685 0.427 135.042618 0.192 135.066513 5.753 136.050583 2.141 136.074402 0.489 137.082321 0.294 138.034988 0.918 138.066208 3.966 139.019073 0.138 139.055283 1.263 139.074036 6.283 140.04538 0.152 142.022369 0.815 143.03035 0.535 144.038132 29.740999 144.040756 0.192 144.044647 0.167 145.050858 0.678 146.05864 0.61 147.025223 0.258 147.066559 0.71 148.061676 0.803 148.074554 0.636 149.045837 0.676 149.058502 0.276 149.069641 2.415 149.082321 0.937 149.702866 0.19 149.706833 0.152 149.714417 0.424 149.716766 0.606 149.719254 0.191 149.727341 0.269 150.035004 2.215 150.053635 2.297 150.076889 0.291 151.037506 0.156 151.061417 0.413 153.038483 0.8 154.061142 0.886 155.013977 0.37 155.050156 0.135 157.009537 2.79 157.046005 4.099 159.06218 0.422 160.033279 0.242 160.038071 0.296 160.061737 1.06 161.045929 0.692 162.05304 0.328 162.077499 16.705999 163.042755 0.138 163.061493 4.196 163.085388 7.055 163.101379 0.278 164.050949 0.525 165.058624 2.761 165.077255 3.627 166.029999 1.204 166.085175 1.258 167.093079 0.335 169.033585 0.402 169.066071 0.399 170.041183 0.304 172.033157 6.605 172.133163 0.381 173.024567 0.239 173.117432 0.618 173.519806 0.396 173.521942 0.281 173.524597 0.509 173.526337 0.256 173.529205 0.31 174.048767 0.412 174.077744 0.697 175.062469 0.288 175.085526 0.597 176.056686 0.327 176.06958 1.985 177.064682 3.768 177.077606 0.429 178.048584 0.563 181.053406 0.592 182.041306 0.39 186.049255 0.146 187.016937 0.454 187.044205 0.224 187.046524 0.754 187.048721 0.533 187.056686 100.0 187.066376 0.458 187.069519 0.217 187.075012 0.154 187.096741 0.535 188.057327 0.505 190.072556 4.164 191.080505 0.677 192.088196 0.753 193.053543 0.814 193.072479 2.378 193.096008 7.707 194.061188 0.217 194.081177 0.282 194.103897 0.869 195.088287 0.402 196.057755 0.267 196.076828 0.429 197.065002 0.369 200.064621 1.034 203.080551 0.666 204.064972 1.434 208.077103 0.84 216.083527 7.471 220.064331 0.163 220.083466 1.952 221.078476 0.239 221.080856 0.193 221.091125 39.868999 228.083542 1.315 240.07132 0.487 255.094162 0.484 282.105865 0.289 309.116913 0.29 310.09967 0.553 337.111206 0.41 351.127258 0.359 380.152649 0.792 381.138062 0.633 408.148102 32.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010135302 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135302 SCANS=5578 44.049511 1.097 45.033478 1.406 45.348454 0.802 45.350998 0.623 55.054077 0.968 56.049446 0.804 63.024002 0.844 65.038406 0.465 67.054054 1.187 68.036804 1.846 69.044594 4.517 72.044296 2.163 74.059967 0.353 77.038368 0.418 79.021019 0.918 79.054138 0.377 81.044601 2.684 82.052483 2.008 83.028992 1.405 83.047684 4.27 83.060043 0.434 84.0317 0.557 84.044411 0.39 84.055481 2.101 91.054131 1.412 94.039894 4.332 94.052437 0.471 95.047798 4.903 95.059837 0.329 96.031303 0.786 96.037079 0.665 96.055496 4.555 97.044708 1.734 101.019943 0.526 105.033203 0.496 107.047874 0.748 107.085442 0.424 108.055649 1.547 109.044685 7.73 109.063362 1.892 109.101196 0.667 110.034782 2.971 111.042564 1.286 111.055328 1.252 112.050484 0.771 112.062927 0.418 113.039658 0.532 113.071022 0.748 114.027367 0.739 115.035439 0.432 116.043091 0.394 120.055641 1.866 121.050827 1.533 121.063278 0.653 122.035118 0.664 122.058655 2.759 123.02388 0.399 123.066498 2.915 124.032127 0.426 124.050156 0.389 125.039688 0.562 125.096031 0.445 126.047058 0.544 126.066345 0.6 127.035309 4.532 128.081848 0.602 129.014633 0.442 129.051056 0.771 132.042969 0.797 133.050873 1.364 134.05864 0.526 135.066528 7.1 136.050812 0.722 136.074387 0.603 137.082413 0.363 138.066223 4.895 139.055145 1.559 139.074051 7.754 142.022095 0.458 144.038116 8.992 145.050827 0.837 146.05864 0.753 147.066559 0.877 148.0616 0.991 148.074554 0.785 149.045822 0.834 149.058502 0.34 149.069626 2.981 149.082352 1.157 149.71846 0.443 150.034714 0.526 150.05365 2.835 150.076889 0.359 151.061417 0.509 153.038422 0.626 154.061203 1.094 157.008911 0.388 157.046005 5.059 159.062698 0.521 160.038055 0.365 160.061737 1.308 161.046066 0.832 162.052673 0.405 162.077545 15.914 163.061447 3.7 163.085464 8.707 163.101379 0.344 164.051651 0.349 165.058685 3.228 165.077271 4.476 166.029816 0.426 166.085266 1.553 167.093079 0.414 169.033768 0.446 172.033142 8.152 172.133163 0.47 173.117432 0.763 173.519318 0.489 173.52449 0.491 173.529205 0.383 174.077866 0.86 175.063171 0.356 175.085571 0.737 176.056549 0.404 176.069626 2.45 177.064682 4.651 177.077866 0.529 178.048584 0.694 181.053421 0.628 182.041306 0.481 187.016937 0.56 187.056778 100.0 187.096741 0.66 188.057831 0.623 190.072601 5.139 191.080673 0.836 192.088287 0.929 193.053558 0.825 193.072632 2.935 193.096085 9.512 194.081177 0.347 194.104141 0.837 195.088287 0.496 196.057755 0.329 196.076828 0.529 197.065002 0.455 200.064621 1.276 203.080643 0.823 204.065094 1.77 208.077103 1.036 216.083588 9.22 220.083603 2.409 221.091263 49.207001 228.083542 1.623 240.07132 0.601 255.094162 0.598 282.105865 0.357 309.116913 0.358 310.09967 0.682 337.111206 0.507 351.127258 0.443 380.152649 0.977 381.138062 0.781 408.148102 40.694 END IONS BEGIN IONS TITLE=CCMSLIB00010135303 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135303 SCANS=5579 44.049477 1.248 45.033417 1.6 55.05407 1.102 56.049397 0.915 63.024002 0.96 65.038406 0.529 67.054031 1.35 68.036758 2.1 69.04454 5.14 72.044235 2.396 77.038368 0.475 79.020973 1.044 79.054138 0.429 81.044563 3.054 82.052414 2.285 83.028992 1.599 83.047638 4.858 83.060043 0.494 84.0317 0.633 84.044151 0.423 84.05545 2.39 91.054047 1.607 94.039848 4.929 94.052437 0.536 95.047791 5.578 95.059837 0.375 96.031303 0.894 96.037079 0.757 96.055435 5.182 97.044708 1.973 101.019943 0.598 105.033203 0.564 107.047874 0.851 108.055626 1.76 109.044655 8.795 109.063255 2.153 109.101753 0.414 110.034737 3.381 111.04261 1.463 111.05513 0.741 112.0504 0.877 112.062927 0.475 113.039658 0.605 113.070984 0.454 114.027367 0.841 115.035439 0.492 116.043091 0.448 120.055511 2.123 121.050766 1.745 121.063278 0.743 122.035118 0.755 122.058563 3.139 123.02388 0.454 123.066376 3.316 124.032127 0.485 124.050156 0.442 125.039688 0.64 126.047058 0.619 127.035271 5.156 129.014633 0.502 129.051056 0.878 132.042969 0.906 133.050873 1.551 134.05864 0.599 135.066452 8.078 136.050858 0.821 136.074463 0.619 137.082474 0.392 138.066132 5.57 139.055115 1.774 139.073914 8.822 142.022095 0.521 144.038101 10.23 145.050827 0.952 146.058624 0.857 147.066589 0.998 148.0616 1.127 148.074539 0.893 149.045822 0.949 149.058502 0.387 149.069534 3.391 149.082382 1.316 150.034714 0.598 150.053528 3.225 150.076889 0.408 151.060974 0.54 153.038422 0.712 154.060959 1.025 157.008911 0.441 157.045959 5.756 159.062698 0.593 160.038055 0.415 160.061707 1.488 161.046082 0.947 162.052673 0.461 162.077469 18.105 163.061386 4.21 163.085327 6.381 164.051651 0.397 165.058533 3.673 165.077026 2.963 166.029816 0.485 166.085266 0.924 169.033768 0.507 172.033142 9.275 173.52449 0.559 173.529205 0.435 174.077835 0.979 175.063171 0.404 175.085403 0.656 176.056549 0.459 176.06955 2.693 177.064545 3.651 177.077866 0.602 181.053421 0.714 182.041306 0.547 187.056625 100.0 187.096741 0.751 188.057571 0.709 190.072495 5.847 192.087799 0.671 193.053406 0.938 193.073059 0.488 193.095901 5.308 196.076584 0.597 200.064529 1.452 204.065598 0.741 208.076813 0.77 216.083374 3.463 220.083542 0.417 221.091064 8.734 228.083237 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010135304 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135304 SCANS=5580 45.348454 1.971 45.350998 1.531 107.085442 1.043 109.100975 1.065 111.055267 0.822 125.096031 1.094 128.081711 1.172 149.71846 1.089 172.133163 1.154 173.117432 1.874 173.519165 1.135 187.056778 8.874 193.072159 2.586 194.104187 1.342 216.083282 3.562 220.083405 2.185 221.091034 26.65 255.093857 1.029 351.126984 0.864 380.152222 2.402 381.137939 1.691 408.148071 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135305 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135305 SCANS=5581 44.049549 1.029 45.033615 0.622 55.054089 0.606 56.049511 0.651 67.054092 0.8 68.037079 0.339 69.044708 2.075 72.04435 2.163 74.059967 0.353 79.021088 0.615 81.044716 0.849 82.052582 1.452 83.047859 1.201 84.044655 0.39 84.05558 0.747 91.054474 0.33 94.040077 1.071 95.047836 1.063 96.055649 1.828 108.055725 0.42 109.044891 1.158 109.063652 0.727 109.101044 0.667 110.034889 1.319 111.04245 0.576 111.05545 1.252 112.050682 0.33 113.071045 0.748 120.055939 0.802 121.050941 0.756 122.058861 1.158 123.066643 2.576 126.066345 0.6 127.035561 0.762 128.08197 0.602 135.066681 3.271 136.050766 0.611 136.074326 0.603 137.082352 0.363 138.066345 3.579 139.055267 0.489 139.074234 5.709 144.038193 1.027 146.05867 0.413 147.066483 0.357 148.0746 0.458 149.069809 1.476 149.08226 0.425 150.053772 2.707 151.061829 0.509 154.061417 1.094 157.046234 0.959 160.061768 0.886 161.046051 0.368 162.077713 7.919 163.061569 2.09 163.085556 8.707 163.101379 0.344 165.059006 1.437 165.077408 4.476 166.085266 1.553 167.093079 0.414 172.033157 1.313 173.519455 0.489 174.077911 0.626 175.085693 0.737 176.069702 2.45 177.064774 4.651 178.048584 0.694 187.016937 0.56 187.0569 100.0 188.058243 0.394 190.072739 3.925 191.080673 0.836 192.088593 0.929 193.053802 0.488 193.072739 2.935 193.096176 9.512 194.081177 0.347 194.104111 0.837 195.088287 0.496 196.057755 0.329 196.077072 0.529 197.065002 0.455 200.064743 0.907 203.080643 0.823 204.064911 1.77 208.077301 1.036 216.08371 9.22 220.083679 2.409 221.091354 49.207001 228.083649 1.623 240.07132 0.601 255.094376 0.598 282.105865 0.357 309.116913 0.358 310.09967 0.682 337.111206 0.507 351.127472 0.443 380.153229 0.739 381.138153 0.781 408.149261 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010135306 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135306 SCANS=5582 44.049477 1.248 45.033417 1.6 56.049397 0.915 63.024002 0.96 65.038406 0.529 68.036758 2.1 69.04454 5.14 72.044235 2.396 77.038368 0.475 79.054138 0.429 81.044563 3.054 82.052414 2.285 83.028992 1.599 83.047638 4.858 83.060043 0.494 84.0317 0.633 84.044151 0.423 84.05545 2.39 91.054047 1.607 94.039848 4.929 94.052437 0.536 95.047791 5.578 95.059837 0.375 96.031303 0.894 96.037079 0.757 96.055435 5.182 97.044708 1.973 101.019943 0.598 105.033203 0.564 107.047874 0.851 108.055626 1.76 109.044655 8.795 109.063255 2.153 110.034737 3.381 111.04261 1.463 111.05513 0.741 112.0504 0.877 112.062927 0.475 113.039658 0.605 113.070984 0.454 114.027367 0.841 115.035439 0.492 116.043091 0.448 120.055511 2.123 121.050766 1.745 121.063278 0.743 122.035118 0.755 122.058563 3.139 123.02388 0.454 123.066376 3.316 124.032127 0.485 124.050156 0.442 125.039688 0.64 126.047058 0.619 127.035271 5.156 129.014633 0.502 129.051056 0.878 132.042969 0.906 133.050873 1.551 134.05864 0.599 135.066452 8.078 136.050858 0.821 136.074463 0.619 137.082474 0.392 138.066132 5.57 139.055115 1.774 139.073914 8.822 142.022095 0.521 144.038101 10.23 145.050827 0.952 146.058624 0.857 147.066589 0.998 148.0616 1.127 148.074539 0.893 149.045822 0.949 149.058502 0.387 149.069534 3.391 149.082382 1.316 150.034714 0.598 150.053528 3.225 150.076889 0.408 151.060974 0.54 153.038422 0.712 154.060959 1.025 157.008911 0.441 157.045959 5.756 159.062698 0.593 160.038055 0.415 160.061707 1.488 161.046082 0.947 162.052673 0.461 162.077469 18.105 163.061386 4.21 163.085327 6.381 164.051651 0.397 165.058533 3.673 165.077026 2.963 166.029816 0.485 166.085266 0.924 169.033768 0.507 172.033142 9.275 173.52449 0.559 174.077835 0.979 175.063171 0.404 175.085403 0.656 176.056549 0.459 176.06955 2.693 177.064545 3.651 177.077866 0.602 181.053421 0.714 182.041306 0.547 187.056625 100.0 187.096741 0.751 188.057571 0.709 190.072495 5.847 192.087799 0.671 193.053406 0.938 193.073059 0.488 193.095901 5.308 196.076584 0.597 200.064529 1.452 204.065598 0.741 208.076813 0.77 216.083374 3.463 220.083542 0.417 221.091064 8.734 228.083237 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010135307 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135307 SCANS=5583 45.348454 1.971 45.350998 1.531 111.055267 0.822 128.081711 1.172 173.519165 1.135 187.056778 8.874 193.072159 2.586 194.104187 1.342 216.083282 3.562 220.083405 2.185 221.091034 26.65 255.093857 1.029 351.126984 0.864 380.152222 2.402 381.137939 1.691 408.148041 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135308 PEPMASS=408.148 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=MCE-DRUG NAME=ASP5878 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135308 SCANS=5584 44.049549 1.029 45.033615 0.622 56.049511 0.651 68.037079 0.339 69.044708 2.075 72.04435 2.163 74.059967 0.353 81.044716 0.849 82.052582 1.452 83.047859 1.201 84.044655 0.39 84.05558 0.747 91.054474 0.33 94.040077 1.071 95.047836 1.063 96.055649 1.828 108.055725 0.42 109.044891 1.158 109.063652 0.727 110.034889 1.319 111.04245 0.576 111.05545 1.252 112.050682 0.33 113.071045 0.748 120.055939 0.802 121.050941 0.756 122.058861 1.158 123.066643 2.576 126.066345 0.6 127.035561 0.762 128.08197 0.602 135.066681 3.271 136.050766 0.611 136.074326 0.603 137.082352 0.363 138.066345 3.579 139.055267 0.489 139.074234 5.709 144.038193 1.027 146.05867 0.413 147.066483 0.357 148.0746 0.458 149.069809 1.476 149.08226 0.425 150.053772 2.707 151.061829 0.509 154.061417 1.094 157.046234 0.959 160.061768 0.886 161.046051 0.368 162.077728 7.919 163.061569 2.09 163.085556 8.707 163.101379 0.344 165.059006 1.437 165.077408 4.476 166.085266 1.553 167.093079 0.414 172.033157 1.313 173.520004 0.468 174.077911 0.626 175.085693 0.737 176.069702 2.45 177.064774 4.651 178.048584 0.694 187.016937 0.56 187.0569 100.0 188.058243 0.394 190.072739 3.925 191.080673 0.836 192.088593 0.929 193.053802 0.488 193.072739 2.935 193.096176 9.512 194.081177 0.347 194.104111 0.837 195.088287 0.496 196.057755 0.329 196.077072 0.529 197.065002 0.455 200.064743 0.907 203.080643 0.823 204.064911 1.77 208.077301 1.036 216.08371 9.22 220.083679 2.409 221.091354 49.207001 228.083649 1.623 240.07132 0.601 255.094376 0.598 282.105865 0.357 309.116913 0.358 310.09967 0.682 337.111206 0.507 351.127472 0.443 380.153229 0.739 381.138153 0.781 408.149261 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010135314 PEPMASS=453.238 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=MCE-DRUG NAME=DELAPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 INCHIAUX=WOUOLAUOZXOLJQ-MBSDFSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135314 SCANS=5590 41.038658 0.193 44.049515 6.764 44.051659 0.245 45.033447 3.694 50.015179 0.128 51.022987 1.251 56.049423 12.322 56.052563 0.32 58.535748 0.201 58.538933 0.206 62.015106 0.205 63.022945 1.629 65.038589 10.926 73.064735 3.042 74.02359 0.294 77.038483 0.127 78.046478 0.169 84.044205 0.218 89.038589 0.611 91.054214 28.539 91.056992 0.358 91.060486 0.25 95.049156 0.456 102.046425 0.12 102.054893 10.605 102.057083 0.097 105.06974 0.351 115.054253 12.104 116.06208 0.54 117.065002 0.146 117.067513 0.078 117.069878 49.380001 117.071884 0.17 117.074753 0.221 117.078064 0.549 117.084961 0.435 117.089081 0.375 117.095314 0.207 119.085754 0.21 130.08075 0.126 130.086349 23.117001 130.092209 0.159 130.095367 0.193 134.096558 10.913 143.085648 0.334 144.080902 0.362 149.713638 0.095 149.716705 0.316 160.112228 12.206 162.127747 0.265 173.521942 0.215 173.526199 0.306 173.531067 0.193 188.107346 0.271 192.102081 1.523 206.117966 0.622 206.154236 0.468 234.093643 0.634 234.149231 100.0 234.163208 0.17 234.192307 0.564 234.204895 0.652 234.220764 0.28 280.154999 0.183 379.202454 1.685 453.239197 3.904 END IONS BEGIN IONS TITLE=CCMSLIB00010135315 PEPMASS=453.238 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=MCE-DRUG NAME=DELAPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 INCHIAUX=WOUOLAUOZXOLJQ-MBSDFSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135315 SCANS=5591 44.049438 6.764 44.051659 0.245 45.033413 3.694 56.049351 12.322 56.052563 0.32 58.535366 0.201 58.538933 0.206 65.038475 0.224 73.064636 3.042 74.023491 0.187 84.04406 0.218 91.054123 20.465 91.060486 0.25 102.054832 10.605 105.069695 0.351 115.054268 0.767 117.069839 49.380001 117.078064 0.549 117.084961 0.435 117.089081 0.375 117.095314 0.207 119.085754 0.21 130.086319 16.322001 130.095367 0.193 134.096527 8.941 143.085648 0.334 144.080902 0.362 160.112244 8.554 162.127655 0.265 173.526093 0.306 173.531067 0.193 188.10733 0.271 192.102081 1.523 206.117981 0.622 206.154266 0.468 234.093643 0.634 234.149231 100.0 234.192307 0.564 234.204895 0.652 234.220764 0.28 280.154999 0.183 379.202454 1.685 453.239197 3.904 END IONS BEGIN IONS TITLE=CCMSLIB00010135316 PEPMASS=453.238 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=MCE-DRUG NAME=DELAPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 INCHIAUX=WOUOLAUOZXOLJQ-MBSDFSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135316 SCANS=5592 44.049404 13.698 44.051659 0.497 45.033401 7.482 56.049343 24.952999 56.052563 0.647 56.054256 0.522 65.038475 0.454 73.064613 6.16 74.023491 0.378 84.04406 0.441 91.054077 41.443001 91.060486 0.506 102.054817 21.476 105.069695 0.711 115.054268 1.553 117.069824 100.0 117.078064 1.113 117.084961 0.882 117.089081 0.759 117.095314 0.418 119.085754 0.425 130.086273 33.055 130.095367 0.391 134.096512 18.107 143.085648 0.677 144.080902 0.733 160.112289 17.323 173.530777 0.373 206.118347 0.704 234.149887 4.352 END IONS BEGIN IONS TITLE=CCMSLIB00010135317 PEPMASS=453.238 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=MCE-DRUG NAME=DELAPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 INCHIAUX=WOUOLAUOZXOLJQ-MBSDFSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135317 SCANS=5593 44.049595 1.45 45.033604 0.209 56.04958 0.463 58.535519 0.198 58.539108 0.206 73.06485 0.384 91.055428 0.461 102.055046 0.564 117.070007 3.823 130.08638 12.989 134.096558 5.81 160.112213 8.19 162.127655 0.265 173.526093 0.306 188.10733 0.271 192.102081 1.523 206.117783 0.622 206.154266 0.468 234.09343 0.583 234.149216 100.0 234.192459 0.564 234.204742 0.652 234.220764 0.28 379.201996 0.975 END IONS BEGIN IONS TITLE=CCMSLIB00010135318 PEPMASS=453.238 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=MCE-DRUG NAME=DELAPRIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 INCHIAUX=WOUOLAUOZXOLJQ-MBSDFSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135318 SCANS=5594 58.535217 0.206 58.538715 0.171 91.055695 0.194 117.069969 0.47 130.086212 1.879 134.096512 0.946 160.112122 1.088 173.531357 0.197 192.102066 1.123 234.093842 0.648 234.149231 100.0 234.192139 0.475 234.205048 0.61 280.154999 0.187 379.202698 1.724 453.239197 3.994 END IONS BEGIN IONS TITLE=CCMSLIB00010135319 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135319 SCANS=5595 40.018261 2.104 41.026093 0.269 41.038677 0.18 41.515408 0.189 42.033901 3.954 43.017906 0.526 43.029144 0.477 44.013157 0.298 44.049561 0.273 50.015163 0.105 51.004131 0.164 51.022987 0.406 52.018223 6.742 54.033863 2.187 55.017891 0.378 55.041691 1.059 56.049538 0.166 57.044731 0.241 59.029194 0.978 61.516811 0.162 63.022938 0.501 65.038567 3.738 66.02124 1.646 66.033836 0.23 67.029068 4.983 67.041641 1.269 68.013084 3.25 68.036896 1.25 68.049461 3.065 69.008301 0.204 69.044701 7.055 69.057327 0.343 70.016212 0.086 70.028732 2.52 71.023979 0.405 77.019737 0.207 78.033821 1.899 79.029083 0.555 80.03688 0.218 80.049461 0.43 81.044724 3.711 82.028717 0.273 82.052544 8.332 83.029167 0.165 83.047775 4.625 83.060394 0.092 85.039612 0.309 86.040009 0.251 87.024147 0.225 89.019707 0.219 90.033844 0.13 91.054123 11.273 92.036911 1.242 93.044739 1.431 94.039978 3.353 94.052544 0.413 95.023979 19.462999 95.026726 0.282 95.047829 3.946 95.060371 6.963 96.03183 0.206 96.04438 1.32 96.055595 0.213 97.039635 1.353 104.030655 0.243 105.044785 0.115 107.060425 0.136 108.031845 0.573 108.055626 2.097 109.039665 1.438 109.063477 0.679 110.034966 0.205 110.040108 0.633 110.047485 0.665 110.071297 0.331 111.042732 4.614 111.055298 1.035 112.047974 0.103 112.050507 45.801998 112.053291 0.384 112.056396 0.145 114.034897 0.162 115.054298 0.22 117.044777 0.426 121.039658 1.255 121.063667 0.113 122.034889 2.309 123.055336 0.191 127.037575 0.241 128.050629 0.355 130.04631 0.315 132.02562 0.123 135.055374 0.571 136.03595 0.082 136.03923 0.092 136.044113 0.602 136.050568 100.0 136.05304 0.144 136.056137 0.757 136.058563 0.296 136.063751 0.139 137.050751 2.026 137.058395 31.364 137.060944 0.361 137.06459 0.229 138.066223 2.173 148.050568 0.167 149.058578 0.32 149.71286 0.132 149.715561 0.688 149.717896 0.477 150.066284 0.326 157.057159 0.299 159.042786 0.631 160.050629 0.194 165.045868 0.11 166.048065 0.105 166.0504 0.119 166.053543 0.535 166.061203 87.306 166.069534 0.589 166.071945 0.264 167.069092 0.396 173.515289 0.221 173.521729 0.405 173.524307 0.483 173.526566 0.236 173.529861 0.394 173.533661 0.212 180.057083 0.105 183.020599 0.328 185.052338 0.199 200.046753 1.107 200.063538 0.967 202.097397 1.066 228.058304 0.734 246.008804 0.463 246.020935 0.275 246.053543 0.681 246.057144 0.217 246.068665 79.195 246.083405 0.401 246.088257 0.22 246.116135 0.374 246.12767 0.507 250.037949 0.818 258.033356 0.381 291.023499 0.632 334.064575 0.368 336.116791 0.527 380.070404 0.287 402.066437 3.402 581.160217 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010135320 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135320 SCANS=5596 65.038483 1.183 69.044556 0.416 83.047829 0.346 91.054039 17.915001 94.039932 0.46 95.024002 0.619 95.048012 0.521 95.060394 0.382 111.042618 1.418 112.050407 11.544 115.054298 0.35 122.034912 0.615 136.050629 2.751 137.0495 0.768 137.058395 2.186 138.066132 1.324 149.058655 0.484 157.056854 0.362 166.061188 37.356998 173.515289 0.35 173.523087 0.731 173.529861 0.627 173.531601 0.416 173.533661 0.338 183.020599 0.521 200.046753 1.759 200.064026 1.03 202.09726 1.695 228.05835 1.166 246.008804 0.736 246.020935 0.437 246.068604 100.0 246.116135 0.594 246.12767 0.806 250.037949 1.3 258.033356 0.606 291.023499 1.004 334.064575 0.586 336.116791 0.838 380.070404 0.455 402.066437 5.407 581.160217 0.443 END IONS BEGIN IONS TITLE=CCMSLIB00010135321 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135321 SCANS=5597 65.038483 3.166 69.044556 1.113 83.047829 0.926 91.054115 47.956001 94.039932 1.231 95.024002 1.658 95.048012 1.393 95.060394 1.022 111.042618 3.796 112.050438 30.900999 115.054298 0.937 122.034912 1.648 136.050629 7.363 137.0495 2.055 137.058395 5.853 138.066132 3.543 149.058655 1.296 157.056854 0.97 166.061203 100.0 173.521835 1.135 173.530975 1.201 183.020599 1.396 200.046783 4.71 200.064026 2.758 202.09761 1.018 228.058426 3.121 246.068771 85.833 250.038025 3.275 END IONS BEGIN IONS TITLE=CCMSLIB00010135322 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135322 SCANS=5598 91.053818 5.705 112.050179 1.825 166.060791 0.92 173.515289 0.35 173.531601 0.416 173.533661 0.338 200.046631 0.46 202.097321 1.695 228.058228 0.673 246.008804 0.736 246.020935 0.437 246.068649 100.0 246.116257 0.594 246.12767 0.806 250.037888 1.3 258.033356 0.606 291.023499 1.004 334.064575 0.586 336.116791 0.838 380.070404 0.455 402.066803 2.693 END IONS BEGIN IONS TITLE=CCMSLIB00010135323 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135323 SCANS=5599 91.054016 1.141 173.523804 0.872 173.529068 0.748 202.096863 0.625 246.068497 100.0 246.115997 0.629 246.127655 0.794 402.066254 6.451 581.160217 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010135324 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135324 SCANS=5600 65.038544 3.166 69.044556 1.113 83.047829 0.926 91.054138 47.956001 94.039932 1.231 95.024002 1.658 95.048012 1.393 95.060394 1.022 111.042717 3.796 112.050461 30.900999 115.054298 0.937 122.034912 1.648 136.050613 7.363 137.049438 2.055 137.05838 5.853 138.066208 3.543 149.058655 1.296 157.056854 0.97 166.061157 100.0 173.521835 1.135 183.020599 1.396 200.046677 4.71 200.064026 2.758 202.09761 1.018 228.058212 3.121 246.068634 85.833 250.037323 3.275 END IONS BEGIN IONS TITLE=CCMSLIB00010135325 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135325 SCANS=5601 91.05381 5.705 112.050163 1.825 166.060791 0.92 173.515289 0.35 173.533661 0.338 200.046631 0.46 202.097397 1.695 228.058228 0.673 246.008804 0.736 246.020935 0.437 246.068604 100.0 246.116257 0.594 246.12767 0.806 250.037704 1.3 258.033356 0.606 291.023499 1.004 334.064575 0.586 336.116791 0.838 380.070404 0.455 402.066803 2.693 END IONS BEGIN IONS TITLE=CCMSLIB00010135326 PEPMASS=581.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=acelarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1 INCHIAUX=NHTKGYOMICWFQZ-KKQYNPQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135326 SCANS=5602 91.054016 1.141 173.523804 0.872 202.096863 0.625 246.068436 100.0 246.115997 0.629 246.127655 0.794 402.065948 6.451 581.160217 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010135327 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135327 SCANS=5603 41.038651 0.524 42.033867 1.373 44.049503 6.558 44.979378 0.439 46.995045 0.257 50.01516 0.162 50.026047 0.215 51.022942 2.937 52.030777 0.145 53.038593 0.372 54.033894 0.077 55.054234 0.494 55.934155 0.401 56.046375 0.148 56.049461 3.664 58.065189 0.209 58.994972 0.619 61.010635 0.3 65.038544 0.652 66.046364 0.3 67.041618 0.232 67.054169 0.839 68.049416 0.68 69.033401 0.07 69.057266 0.167 69.069809 2.784 70.065048 1.626 70.994896 0.113 72.044342 0.122 72.937019 0.207 73.010582 0.217 75.026245 0.502 77.038498 1.045 78.046356 0.231 79.041557 0.097 79.054146 6.816 79.058624 0.141 80.049416 1.185 80.061951 0.421 81.057266 0.437 81.069817 1.428 82.065056 5.439 83.072762 0.214 84.080772 0.23 85.004807 0.157 85.010567 3.175 87.026176 0.262 91.054146 2.669 92.049393 0.338 93.057274 1.812 93.069801 6.885 94.065071 1.615 95.049065 2.805 95.072868 0.646 95.085548 0.428 96.044334 0.136 96.080696 2.02 97.010536 1.28 98.059898 0.097 98.096344 0.822 99.026215 2.292 105.044678 0.319 105.069855 1.222 106.065018 0.08 107.072868 0.252 108.080704 5.934 109.088547 4.619 110.059944 0.084 110.096375 3.794 111.026306 0.956 111.080292 0.129 113.04187 4.484 113.044189 0.081 122.096375 3.81 123.104195 1.629 124.112106 0.527 125.041901 1.212 126.085686 0.116 126.09127 30.746 126.096046 0.287 127.057579 2.687 127.068535 0.111 128.052887 0.981 139.057571 0.335 140.106506 0.131 149.713654 0.079 149.715057 0.239 156.084137 26.356001 156.091705 0.153 156.099075 0.113 173.526474 0.182 200.066986 0.669 200.07576 0.608 200.110565 100.0 200.14444 0.334 200.154907 0.739 200.201294 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010135328 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135328 SCANS=5604 42.033855 1.373 44.049503 6.558 44.979427 0.162 46.995071 0.257 50.026047 0.215 53.038719 0.182 55.05423 0.494 55.934155 0.401 56.046375 0.148 56.049454 3.664 58.065189 0.209 58.994984 0.619 61.010616 0.3 65.038559 0.221 67.041603 0.198 67.054161 0.839 68.049431 0.68 69.069801 0.299 70.065041 1.626 70.994896 0.113 72.936951 0.165 73.010574 0.217 75.026245 0.502 77.038475 0.618 79.054146 6.816 79.058624 0.141 80.049423 1.185 80.061943 0.421 81.057281 0.437 81.069832 1.428 82.065048 5.439 83.072762 0.214 84.080772 0.23 85.004807 0.157 85.010574 3.175 87.026176 0.262 91.054131 2.669 93.058655 0.121 93.069801 6.885 94.065086 1.615 95.049042 2.169 95.072868 0.646 95.085556 0.428 96.080688 2.02 97.010506 1.28 98.096359 0.38 99.026207 2.292 105.044716 0.319 105.069855 1.222 107.072861 0.252 108.080711 3.29 109.088554 4.619 110.096382 3.794 111.026314 0.956 111.080292 0.129 113.041893 4.484 122.09639 3.81 123.104195 1.629 124.112106 0.527 125.041908 1.212 126.091286 22.488001 127.057594 2.687 127.068535 0.111 128.052887 0.981 139.057571 0.335 140.106506 0.131 149.713882 0.125 156.084229 18.735001 156.099075 0.113 173.526474 0.182 200.066986 0.669 200.07576 0.608 200.110565 100.0 200.14444 0.334 200.154907 0.739 200.201294 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010135329 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135329 SCANS=5605 42.033855 6.105 44.049503 29.16 44.979427 0.718 46.995071 1.142 53.038719 0.809 55.05423 2.198 55.934155 1.783 56.046375 0.657 56.049454 16.291 58.065189 0.931 58.994984 2.75 61.010616 1.335 65.038559 0.982 67.041603 0.879 67.054161 3.732 68.049431 3.023 69.069801 1.332 70.065041 7.232 70.994896 0.504 72.936951 0.733 73.010574 0.967 75.026245 2.232 77.038475 2.749 79.054146 30.308001 79.058624 0.629 80.049423 5.269 80.061943 1.874 81.057281 1.942 81.069832 6.352 82.065048 24.184 83.072762 0.953 84.080772 1.024 85.004807 0.7 85.010574 14.12 87.026176 1.167 91.054131 11.867 93.058655 0.538 93.069801 30.614 94.065086 7.182 95.049042 9.645 95.072868 2.874 95.085556 1.903 96.080688 8.983 97.010506 5.694 98.096359 1.692 99.026207 10.192 105.044716 1.418 105.069855 5.432 107.072861 1.122 108.080711 14.63 109.088554 20.539 110.096382 16.872 111.026314 4.249 111.080292 0.576 113.041893 19.941 122.09639 16.943001 123.104195 7.246 124.112106 2.344 125.041908 5.391 126.091286 100.0 127.057594 11.947 127.068535 0.495 128.052887 4.362 139.057571 1.49 140.106506 0.582 149.713882 0.557 156.084198 83.309998 156.099075 0.504 173.526474 0.807 200.110565 36.439999 END IONS BEGIN IONS TITLE=CCMSLIB00010135330 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135330 SCANS=5606 50.026047 0.215 126.092209 0.171 156.08432 4.161 200.066986 0.669 200.07576 0.608 200.110565 100.0 200.14444 0.334 200.154907 0.739 200.201294 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010135331 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135331 SCANS=5607 42.03389 5.437 44.049549 29.16 44.979397 0.718 46.995071 1.142 53.038719 0.809 55.054245 2.165 56.046375 0.657 56.0495 16.291 58.065166 0.931 58.995018 2.75 61.010662 1.335 65.038528 0.78 67.041603 0.879 67.054207 3.732 68.049454 3.023 69.069778 1.332 70.065079 7.232 70.994896 0.504 73.010574 0.967 75.026276 2.232 77.038651 0.53 79.054192 30.308001 79.058624 0.629 80.049438 5.269 80.061928 1.874 81.057259 1.942 81.069832 6.352 82.065094 24.184 83.072762 0.953 84.080742 1.024 85.004807 0.7 85.010612 14.12 87.026176 1.167 91.054184 11.867 93.058655 0.538 93.069839 30.614 94.065117 7.182 95.04908 9.645 95.072876 2.874 95.085594 1.903 96.080704 8.983 97.01059 5.694 98.096336 1.358 99.026253 10.192 105.044662 1.418 105.069946 5.432 107.072845 1.122 108.080757 14.63 109.088577 20.539 110.096405 16.872 111.026314 4.249 111.080292 0.576 113.041924 19.941 122.09642 16.943001 123.104218 7.246 124.112175 2.344 125.041985 5.391 126.091309 100.0 127.057648 11.947 127.068535 0.495 128.052872 4.362 139.057724 1.49 140.106506 0.582 149.713882 0.557 156.084198 83.309998 173.526474 0.807 200.110535 36.439999 END IONS BEGIN IONS TITLE=CCMSLIB00010135332 PEPMASS=200.11 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=MCE-DRUG NAME=Cevimeline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1 INCHI=InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=WUTYZMFRCNBCHQ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135332 SCANS=5608 50.026047 0.215 126.092209 0.171 156.084381 4.161 200.066986 0.669 200.07576 0.608 200.11058 100.0 200.14444 0.334 200.154907 0.739 END IONS BEGIN IONS TITLE=CCMSLIB00010135338 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135338 SCANS=5614 41.038593 1.991 42.033901 0.511 43.041721 0.164 44.049404 4.045 44.979343 0.879 45.987206 0.634 46.028797 0.176 46.995029 0.15 47.990227 6.342 48.998085 0.106 50.005966 0.101 53.013428 0.22 53.038502 0.321 54.033791 4.971 55.054199 13.111 56.046841 0.105 56.049397 94.703003 56.052387 1.789 56.055767 0.725 57.033558 0.101 57.069855 19.214001 58.932632 0.158 58.994888 2.992 59.990215 0.105 61.010475 0.954 62.989841 8.632 65.038521 0.102 66.000725 4.245 72.044075 2.447 74.023499 17.513 74.026047 0.173 74.028404 0.288 74.030785 0.336 74.059807 18.268999 74.064705 0.528 74.067024 0.392 77.005363 0.314 79.021118 0.235 84.044235 5.978 85.010597 0.366 85.028236 1.139 86.005722 1.751 86.989708 0.514 87.026161 2.342 88.021347 2.718 100.039032 3.575 102.045914 0.453 102.054688 100.0 102.058495 0.367 102.0625 1.707 102.066635 1.567 102.070229 1.075 102.075111 0.373 102.904671 0.195 104.016304 2.88 105.036674 3.98 118.049606 1.129 122.063148 39.650002 122.072433 0.482 122.083313 0.371 132.01123 0.77 133.067932 0.864 149.02327 0.147 149.716385 0.275 150.021774 3.076 205.100769 2.35 206.085083 0.215 223.11142 25.388 END IONS BEGIN IONS TITLE=CCMSLIB00010135339 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135339 SCANS=5615 41.038513 1.124 44.049381 4.045 44.979267 0.793 47.990116 3.219 53.038399 0.28 54.033653 0.921 55.054047 3.888 56.049301 76.697998 56.052544 1.789 56.055767 0.725 57.069721 3.679 58.994816 2.992 61.010437 0.954 62.98967 3.556 66.000572 1.611 72.044075 2.447 74.023384 16.959 74.028404 0.288 74.030785 0.336 74.059723 18.268999 74.064705 0.528 74.067024 0.392 77.005363 0.314 79.021118 0.235 84.044098 5.238 85.02813 1.139 86.005661 1.751 86.989632 0.514 87.026009 1.495 88.021233 2.718 100.039001 3.575 102.045914 0.453 102.054611 100.0 102.0625 1.707 102.066635 1.567 102.070229 1.075 102.075111 0.373 104.016197 2.659 105.036552 3.98 118.049606 1.129 122.06311 39.650002 122.072433 0.482 122.083313 0.371 132.0112 0.77 133.067932 0.864 150.021729 3.076 205.100769 2.35 206.085083 0.215 223.11142 25.388 END IONS BEGIN IONS TITLE=CCMSLIB00010135340 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135340 SCANS=5616 41.038513 1.466 44.049397 5.273 44.979267 1.034 47.990128 4.198 53.038399 0.365 54.033672 1.201 55.054073 5.069 56.049313 100.0 56.052532 2.333 56.055767 0.945 57.069736 4.796 58.994816 3.901 61.010437 1.244 62.989704 4.636 66.000587 2.101 74.023415 22.111 74.028404 0.375 74.030785 0.438 74.059784 6.971 77.005363 0.409 79.021118 0.306 84.044167 6.22 85.02816 1.485 86.005661 2.284 86.989632 0.671 87.026131 0.399 88.021263 2.472 102.054741 5.807 104.016258 3.467 END IONS BEGIN IONS TITLE=CCMSLIB00010135341 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135341 SCANS=5617 44.049313 0.81 47.990047 0.362 54.033573 0.239 55.054001 1.398 56.049252 13.882 56.052532 0.429 57.069687 0.414 62.98962 2.001 66.000549 0.443 72.04406 2.447 74.023308 4.795 74.059677 12.505 84.044022 3.961 85.028061 0.428 87.025887 0.852 88.021179 1.712 100.038956 3.575 102.045914 0.453 102.054581 100.0 102.062584 1.64 102.066612 1.567 102.070206 1.075 104.016037 0.866 105.036499 3.463 118.049568 1.129 122.063072 39.650002 122.072433 0.482 122.083313 0.371 132.011139 0.747 133.067856 0.864 150.021698 3.076 205.100693 2.35 206.085083 0.215 223.111404 25.388 END IONS BEGIN IONS TITLE=CCMSLIB00010135342 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135342 SCANS=5618 44.049366 0.966 47.990101 0.738 54.033653 0.37 55.054031 2.352 56.04929 25.278 56.052578 0.812 57.069683 1.168 62.989666 3.577 66.000542 0.907 72.044098 2.047 74.023376 9.19 74.059738 20.193001 74.064705 0.584 74.067024 0.433 84.044106 5.789 85.028114 0.903 87.026047 1.653 88.02124 3.004 100.039078 2.691 102.054642 100.0 102.062416 1.887 102.066666 1.498 102.070251 0.999 102.075111 0.412 104.01619 1.699 105.036598 4.399 118.049683 0.636 122.063164 33.637001 122.072426 0.402 132.011246 0.851 133.068024 0.804 150.021774 2.765 205.100937 1.024 223.111511 8.187 END IONS BEGIN IONS TITLE=CCMSLIB00010135343 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135343 SCANS=5619 41.038513 1.466 44.049397 5.273 44.979267 1.034 47.990128 4.198 53.038399 0.365 54.033672 1.201 55.054073 5.069 56.049313 100.0 56.052532 2.333 56.054226 2.052 56.055767 0.945 57.069736 4.796 58.994816 3.901 61.010437 1.244 62.989704 4.636 66.000587 2.101 74.023415 22.111 74.028404 0.375 74.030785 0.438 74.059784 6.971 77.005363 0.409 79.021118 0.306 84.044167 6.22 85.02816 1.485 86.005661 2.284 86.989632 0.671 87.026131 0.399 88.021263 2.472 102.054741 5.807 104.016258 3.467 END IONS BEGIN IONS TITLE=CCMSLIB00010135344 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135344 SCANS=5620 44.049313 0.81 47.990047 0.362 54.033573 0.239 55.054001 1.398 56.049248 13.882 56.052532 0.429 56.054012 0.319 57.069687 0.414 62.98962 2.001 66.000549 0.443 72.04406 2.447 74.023308 4.795 74.059677 12.505 84.044022 3.961 85.028061 0.428 87.025887 0.852 88.021179 1.712 100.038956 3.575 102.045914 0.453 102.054573 100.0 102.062584 1.64 102.066612 1.567 102.070206 1.075 104.016037 0.866 105.036499 3.463 118.049568 1.129 122.063065 39.650002 122.072433 0.482 122.083313 0.371 132.011139 0.747 133.067856 0.864 150.021698 3.076 205.100693 2.35 206.085083 0.215 223.111389 25.388 END IONS BEGIN IONS TITLE=CCMSLIB00010135345 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135345 SCANS=5621 44.049366 0.966 47.990101 0.738 54.033653 0.37 55.054031 2.352 56.04929 25.278 56.052578 0.812 56.054081 0.518 57.069683 1.168 62.989666 3.577 66.000542 0.907 72.044098 2.047 74.023376 9.19 74.059738 20.193001 74.064705 0.584 74.067024 0.433 84.044098 5.789 85.028114 0.903 87.026047 1.653 88.02124 3.004 100.039078 2.691 102.054642 100.0 102.062416 1.887 102.066666 1.498 102.070251 0.999 102.075111 0.412 104.01619 1.699 105.036598 4.399 118.049683 0.636 122.063171 33.637001 122.072426 0.402 132.011246 0.851 133.068024 0.804 150.021774 2.765 205.100937 1.024 223.111557 8.187 END IONS BEGIN IONS TITLE=CCMSLIB00010135346 PEPMASS=236.008 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=MCE-DRUG NAME=PAMIDRONIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) INCHIAUX=WRUUGTRCQOWXEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135346 SCANS=5622 41.038639 0.536 43.017838 6.243 44.013077 0.157 45.984192 0.206 46.968163 2.228 54.033802 1.387 55.017738 1.033 56.049473 41.987999 56.052036 0.627 57.03344 2.619 58.065121 0.654 61.010674 0.185 61.028233 0.525 62.963001 1.054 63.994656 3.071 64.978653 4.531 72.044266 35.348999 72.046562 0.331 73.028198 0.73 74.059982 5.732 75.935333 0.17 80.973518 0.326 82.005219 0.51 82.989075 1.532 90.054848 4.035 94.005188 10.546 98.9841 13.543 102.010284 3.848 106.989166 0.306 109.004837 13.821 110.00016 0.338 112.015945 0.411 120.020844 7.817 121.004837 7.782 124.999695 9.333 125.002541 0.176 136.015762 0.819 136.999756 0.263 138.031464 49.952 138.037491 0.202 139.015427 1.091 149.713333 0.197 149.71611 0.727 149.717972 0.182 153.996887 0.675 154.022568 0.185 154.026382 100.0 154.029999 0.175 154.055664 0.744 155.010376 0.229 156.042007 2.148 173.524841 0.294 178.950607 0.238 188.971268 0.611 200.971405 0.518 217.997986 16.955 218.975464 0.17 218.982086 6.633 236.008667 29.246 END IONS BEGIN IONS TITLE=CCMSLIB00010135347 PEPMASS=236.008 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=MCE-DRUG NAME=PAMIDRONIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) INCHIAUX=WRUUGTRCQOWXEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135347 SCANS=5623 41.03862 0.359 43.01775 2.928 54.0336 0.727 55.017586 1.033 56.049442 34.252998 56.0522 0.627 57.033264 1.604 58.065117 0.596 61.028126 0.525 64.978462 0.824 72.044182 15.184 73.028137 0.73 74.06002 1.212 82.988945 1.476 90.054817 1.171 94.004951 0.588 98.983948 4.524 102.010094 0.372 109.004761 9.446 112.016106 0.411 120.020813 1.496 121.004776 4.658 124.999664 3.73 138.031494 49.952 139.015488 0.494 153.996887 0.675 154.026398 100.0 154.055664 0.744 156.042007 2.148 217.998032 16.955 218.982147 4.47 236.008667 29.246 END IONS BEGIN IONS TITLE=CCMSLIB00010135348 PEPMASS=236.008 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=MCE-DRUG NAME=PAMIDRONIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) INCHIAUX=WRUUGTRCQOWXEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135348 SCANS=5624 41.03862 1.393 43.01775 11.359 54.0336 2.822 55.017586 4.007 56.049286 100.0 56.052395 2.434 56.054218 1.828 57.033264 6.223 61.028126 2.038 64.978462 3.196 72.044106 58.91 73.028137 2.832 74.059822 1.438 82.988945 5.726 90.054611 4.023 94.004951 2.283 98.983849 17.552 102.010094 1.443 109.004631 36.650002 120.020668 5.366 121.004608 18.070999 124.999542 14.471 END IONS BEGIN IONS TITLE=CCMSLIB00010135349 PEPMASS=236.008 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=MCE-DRUG NAME=PAMIDRONIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) INCHIAUX=WRUUGTRCQOWXEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135349 SCANS=5625 56.049515 34.252998 56.051926 0.592 58.065117 0.432 72.04438 2.487 74.060043 0.994 90.055038 0.517 98.984314 0.655 109.004921 4.844 112.016106 0.411 120.020851 1.378 121.004982 2.283 124.999992 0.74 138.031509 49.952 139.015381 0.494 153.996887 0.675 154.026413 100.0 154.055664 0.744 156.042007 2.148 217.998047 16.955 218.982117 4.47 236.008682 29.246 END IONS BEGIN IONS TITLE=CCMSLIB00010135350 PEPMASS=236.008 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=MCE-DRUG NAME=PAMIDRONIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) INCHIAUX=WRUUGTRCQOWXEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135350 SCANS=5626 56.0495 40.512001 56.052284 0.602 58.065117 0.801 72.044342 5.443 74.060059 1.63 90.054901 1.574 98.984161 1.302 109.004883 5.582 120.020905 2.011 121.00489 3.344 124.999832 1.6 138.031479 35.613998 139.015594 0.654 154.026382 100.0 154.055649 0.793 156.042023 1.739 217.997971 9.419 218.982208 3.805 236.008575 8.437 END IONS BEGIN IONS TITLE=CCMSLIB00010135351 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135351 SCANS=5627 40.018234 2.755 41.02607 0.313 41.038635 5.737 42.033882 0.384 43.029114 0.257 44.023411 0.195 45.044781 0.282 46.968155 0.663 51.010479 0.095 51.022953 1.213 52.015099 0.109 52.018181 79.345001 52.020611 0.359 53.026009 0.122 53.038589 5.69 53.997421 0.367 54.009972 0.093 54.021255 3.431 54.033833 0.242 55.029076 1.611 56.036915 0.127 56.049492 0.182 57.069855 0.299 58.065125 0.203 59.049023 2.871 63.022911 0.139 63.99469 0.131 64.018143 0.377 64.978615 4.209 65.013382 20.700001 66.02121 1.295 66.033775 0.507 67.029015 6.928 67.041611 1.28 68.049423 3.263 70.064987 0.215 71.049049 0.201 76.018173 0.153 77.013367 14.139 77.015968 0.148 78.033775 3.463 79.029015 2.895 80.049416 1.231 81.032097 2.511 81.044708 0.161 82.039902 1.056 82.988853 0.265 83.047684 0.139 86.999405 0.174 91.02903 0.217 92.024246 16.858999 92.026871 0.262 93.03212 0.173 94.039902 0.671 94.989227 0.522 95.023926 0.701 95.060303 0.512 96.04435 0.576 104.020081 0.191 104.024254 32.796001 104.027412 0.15 104.029503 0.115 104.036919 0.121 105.009911 1.774 105.03212 0.118 105.044678 14.78 105.048889 0.137 106.039917 0.757 107.047798 0.283 107.060295 0.267 108.042976 4.851 108.055489 0.12 109.050812 0.931 112.999649 1.471 119.030121 0.248 119.035156 47.247002 119.0373 0.123 119.040184 0.37 121.050804 0.486 122.034859 0.26 122.071152 0.621 125.070885 0.176 130.039963 0.176 131.029327 0.321 131.032288 0.107 131.035156 47.719002 131.037354 0.249 131.041489 0.164 131.047714 0.23 132.042984 0.58 132.055603 9.619 133.050858 2.786 134.05864 0.452 134.071259 0.532 135.053879 5.428 135.066483 0.541 136.055328 0.106 136.061676 32.157001 136.064117 0.366 136.067734 0.222 137.045731 3.039 142.039917 0.111 143.035172 0.345 148.061707 1.508 149.045761 14.007 149.049454 0.111 149.06955 0.422 149.082153 1.995 149.70755 0.211 149.713745 0.279 149.715988 0.441 149.71843 0.097 149.721207 0.276 149.728012 0.175 150.066101 0.315 152.081757 0.573 153.031128 0.261 155.011658 0.316 156.042816 0.102 157.050842 0.695 158.058823 0.26 159.056534 0.177 159.058701 0.578 159.062531 0.108 159.066513 82.976997 159.074203 0.558 159.076538 0.221 160.061813 0.4 161.069565 0.368 162.077377 0.918 173.522018 0.227 173.524445 0.25 173.528641 0.2 176.078873 0.148 176.081345 0.118 176.084061 0.567 176.085266 0.667 176.09314 100.0 176.102234 0.638 176.104828 0.276 176.110062 0.116 177.077194 5.573 177.100983 0.148 182.022659 0.423 189.016937 0.13 192.088058 1.231 194.104446 0.193 206.103775 10.43 216.02832 0.106 240.050095 0.17 240.064575 20.500999 252.064316 0.492 270.075348 3.944 288.010864 0.266 288.085815 37.402 288.290222 0.539 END IONS BEGIN IONS TITLE=CCMSLIB00010135352 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135352 SCANS=5628 41.038551 2.049 57.069855 0.8 59.049023 7.677 64.978554 6.021 68.049339 0.658 70.064987 0.575 71.049049 0.538 82.039871 1.189 82.988853 0.709 94.03968 0.634 94.989227 1.396 105.009567 0.72 105.044502 0.92 109.050735 0.591 112.999649 3.934 119.03511 2.36 122.070786 0.54 131.035019 1.75 132.055542 2.841 134.07135 1.288 135.053848 2.551 136.06163 23.889999 137.045746 1.008 148.061707 3.085 149.045639 1.323 149.082108 2.969 153.031128 0.699 159.066452 21.191999 161.069687 0.528 173.522049 0.607 173.52533 0.57 173.528641 0.533 176.093109 75.741997 177.077148 5.298 194.104446 0.517 206.103806 8.703 240.064636 5.931 252.064316 1.316 270.075348 10.545 288.010864 0.711 288.085815 100.0 288.290222 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010135353 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135353 SCANS=5629 41.038521 5.75 57.069855 2.246 59.048992 21.545 64.978531 16.896999 68.049339 1.846 70.064987 1.613 71.049049 1.509 82.039871 3.336 82.988853 1.988 94.03968 1.778 94.989189 1.826 105.009537 2.019 105.044502 2.583 109.050735 1.657 112.999565 6.974 119.035027 6.622 122.070786 1.516 131.035019 4.912 132.055557 7.972 134.07132 3.615 135.053818 7.16 136.061615 56.631001 137.045746 2.83 148.061646 8.656 149.045639 3.713 149.082123 8.331 159.066452 59.472 161.069687 1.482 173.52533 1.6 176.09314 100.0 177.077133 14.867 206.104095 2.225 240.064972 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010135354 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135354 SCANS=5630 59.049252 0.673 136.061707 3.705 173.522049 0.607 176.093231 11.862 206.103851 4.34 240.064346 1.108 270.075348 10.545 288.010864 0.711 288.085846 100.0 288.290222 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010135355 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135355 SCANS=5631 41.038643 1.002 59.04903 9.984 64.978592 3.295 94.989243 1.843 105.009605 0.691 112.999695 5.194 119.035362 1.007 132.055466 1.046 134.071411 1.004 135.053925 1.137 136.061646 31.541 148.061798 2.832 149.082108 2.096 153.031128 0.923 159.066452 22.534 173.528641 0.704 176.093079 100.0 177.077164 3.767 194.104446 0.683 206.103745 11.491 240.064667 7.83 252.064316 1.738 270.075378 4.954 288.085449 2.445 END IONS BEGIN IONS TITLE=CCMSLIB00010135356 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135356 SCANS=5632 41.038486 5.75 57.069855 2.246 59.048962 21.545 64.978493 16.896999 68.049339 1.846 70.064987 1.613 71.049049 1.509 82.039871 3.336 82.988853 1.988 94.03968 1.778 94.989189 1.826 105.009537 2.019 105.044502 2.583 109.050735 1.657 112.999557 6.974 119.034996 6.622 122.070786 1.516 131.035019 4.912 132.055588 7.972 134.07132 3.615 135.053833 7.16 136.061646 56.631001 137.045746 2.83 148.0616 8.656 149.0457 3.713 149.082199 8.331 159.066498 59.472 161.069687 1.482 176.093201 100.0 177.077255 14.867 206.104095 2.225 240.064972 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010135357 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135357 SCANS=5633 59.049252 0.673 136.061783 3.705 173.522049 0.607 176.093338 11.862 206.103836 4.34 240.064346 1.108 270.075287 10.545 288.010864 0.711 288.085846 100.0 288.290222 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010135358 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135358 SCANS=5634 41.038643 1.002 59.049099 9.984 64.978638 3.295 94.989243 1.843 105.009605 0.691 112.999733 5.194 119.035362 1.007 132.055466 1.046 134.071411 1.004 135.053925 1.137 136.061676 31.541 148.061768 2.832 149.082108 2.096 153.031128 0.923 159.066467 22.534 173.528641 0.704 176.093063 100.0 177.077194 3.767 194.104446 0.683 206.103668 11.491 240.06456 7.83 252.064316 1.738 270.075226 4.954 288.085388 2.445 END IONS BEGIN IONS TITLE=CCMSLIB00010135362 PEPMASS=333.14 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=MCE-DRUG NAME=zanamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N INCHI=InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 INCHIAUX=ARAIBEBZBOPLMB-UFGQHTETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135362 SCANS=5638 43.017761 1.6 43.028942 6.678 45.033401 1.526 53.038486 0.572 55.017666 2.156 57.033245 0.472 60.044174 3.592 60.051373 0.902 60.055309 100.0 60.05899 3.625 60.062542 0.858 61.02824 0.648 65.038498 3.696 67.054016 2.646 68.049217 1.047 69.033195 0.833 73.028206 0.519 77.038544 0.197 78.046318 0.382 79.05394 1.418 80.049232 1.213 81.033234 1.253 82.064857 1.41 83.012466 0.376 83.048706 0.568 84.044121 1.39 85.028114 0.646 92.049339 0.711 93.03334 0.503 94.064865 1.978 95.012794 0.399 95.048882 3.117 96.044128 3.186 96.08046 0.496 97.028114 1.431 98.059769 1.542 103.038879 0.276 104.049202 0.561 105.033279 0.616 106.041183 0.396 106.064949 1.025 107.048897 0.851 108.044144 1.669 109.028198 1.102 110.059837 2.165 111.044197 0.394 120.044159 2.833 121.028168 18.18 122.05983 2.256 123.043816 2.219 124.039062 1.147 124.075668 0.648 125.023163 2.018 126.05471 0.533 128.033615 0.421 132.04425 1.915 133.028229 0.559 134.036041 0.257 134.059891 0.622 136.039124 1.916 138.054581 1.349 139.038681 0.67 140.033936 0.679 140.070251 0.41 142.04985 0.398 148.038712 0.52 149.712036 0.18 149.714203 0.747 149.717957 0.562 149.721497 0.224 150.054764 1.98 151.038803 2.523 166.049622 0.539 167.033646 4.578 172.060486 0.319 173.52124 0.193 173.523849 0.7 173.526382 0.307 173.528931 0.443 178.049942 0.377 179.033661 1.434 182.044891 0.432 196.060547 1.103 197.044067 2.517 214.070496 0.515 215.054718 1.171 232.081757 0.468 238.070221 0.399 256.081268 0.896 274.092377 4.395 333.073029 0.396 333.140594 26.599001 333.185944 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010135363 PEPMASS=333.14 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=MCE-DRUG NAME=zanamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N INCHI=InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 INCHIAUX=ARAIBEBZBOPLMB-UFGQHTETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135363 SCANS=5639 43.017727 1.6 43.028942 6.678 45.033382 1.526 53.038437 0.572 55.017624 2.156 57.033245 0.472 60.044151 3.592 60.051373 0.902 60.055309 100.0 60.05899 3.625 60.062542 0.858 61.028202 0.648 65.03833 1.322 67.053947 2.646 68.049156 1.047 69.033195 0.833 73.028206 0.519 79.053894 1.418 80.049202 1.213 81.033211 1.253 82.064835 1.41 83.012466 0.376 83.048706 0.568 84.04409 1.39 85.028114 0.646 92.049316 0.711 93.033218 0.503 94.064835 1.978 95.012794 0.399 95.048805 3.117 96.044113 3.186 96.08046 0.496 97.028091 1.431 98.059746 1.542 104.049202 0.561 105.033226 0.616 106.064949 1.025 107.048897 0.851 108.044136 1.669 109.028198 1.102 110.059814 2.165 111.044197 0.394 120.044144 2.833 121.028114 18.18 122.059822 2.256 123.043785 2.219 124.039062 1.147 124.075668 0.648 125.023148 2.018 126.05471 0.533 128.033615 0.421 132.044235 1.915 133.028229 0.559 134.059891 0.622 136.039124 1.916 138.054535 1.349 139.038681 0.67 140.033936 0.679 140.070251 0.41 142.04985 0.398 148.038712 0.52 150.054749 1.98 151.038773 2.523 166.049545 0.539 167.033554 4.578 173.524094 0.7 173.528931 0.443 178.05011 0.377 179.033539 1.434 182.045044 0.432 196.060577 1.103 197.043884 2.517 214.069946 0.515 215.054596 1.171 232.081619 0.468 238.070221 0.399 256.081268 0.896 274.092346 4.395 333.073029 0.396 333.140594 26.599001 333.185944 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010135364 PEPMASS=333.14 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=MCE-DRUG NAME=zanamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N INCHI=InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 INCHIAUX=ARAIBEBZBOPLMB-UFGQHTETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135364 SCANS=5640 43.017727 2.578 43.028961 10.759 45.033382 2.459 53.038437 0.922 55.017624 3.473 57.033245 0.76 60.04417 5.787 60.051434 0.69 60.055389 100.0 60.058994 2.738 60.060757 2.179 60.0625 1.015 61.028202 1.044 65.03833 2.13 67.053947 4.264 68.049156 1.687 69.033195 1.342 73.028206 0.837 79.053894 2.284 80.049202 1.954 81.033211 2.019 82.064835 2.271 83.012466 0.606 83.048706 0.915 84.04409 2.239 85.028114 1.041 92.049316 1.145 93.033218 0.811 94.064835 3.186 95.012794 0.643 95.048805 5.022 96.044113 5.133 96.08046 0.799 97.028091 2.305 98.059746 2.484 104.049202 0.904 105.033226 0.993 106.064949 1.652 107.048897 1.371 108.044136 2.69 109.028198 1.775 110.059814 3.489 111.044197 0.635 120.044144 4.565 121.028137 29.291 122.059822 3.635 123.043785 3.576 124.039062 1.848 124.075668 1.044 125.023148 3.251 126.05471 0.859 128.033615 0.678 132.044235 3.086 133.028229 0.901 134.059891 1.003 136.039124 3.087 138.054535 2.173 139.038681 1.079 140.033936 1.094 140.070251 0.66 142.04985 0.642 148.038712 0.838 150.054749 3.19 151.038864 4.064 173.524094 1.128 178.05011 0.607 197.044205 0.869 END IONS BEGIN IONS TITLE=CCMSLIB00010135365 PEPMASS=333.14 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=MCE-DRUG NAME=zanamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N INCHI=InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 INCHIAUX=ARAIBEBZBOPLMB-UFGQHTETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135365 SCANS=5641 43.0289 1.458 60.055286 100.0 60.058994 3.757 60.060715 2.855 60.062534 1.084 121.028008 0.816 167.033569 2.726 173.528931 0.652 179.033493 1.124 197.043701 1.899 215.054062 0.924 256.081116 0.824 274.092438 5.287 333.140625 39.151001 END IONS BEGIN IONS TITLE=CCMSLIB00010135366 PEPMASS=333.14 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=MCE-DRUG NAME=zanamivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N INCHI=InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 INCHIAUX=ARAIBEBZBOPLMB-UFGQHTETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135366 SCANS=5642 43.028885 1.742 60.04406 0.836 60.051346 0.902 60.055279 100.0 60.058983 3.625 60.060738 3.051 60.06258 0.858 121.027939 2.125 151.038376 0.618 166.049545 0.539 167.033539 4.578 179.033569 1.434 182.045044 0.432 196.060577 1.103 197.043915 2.517 214.069946 0.515 215.054886 1.171 232.081619 0.468 238.070221 0.399 256.08136 0.896 274.092255 4.395 333.073029 0.396 333.140564 10.772 333.185944 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010135367 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135367 SCANS=5643 41.03862 0.41 42.033867 0.311 43.017822 1.205 43.054211 0.596 44.979382 6.158 46.995026 2.722 50.015163 0.135 51.022938 1.818 53.038567 7.18 55.054199 0.52 57.987175 0.346 58.994972 4.869 62.005863 0.351 63.022892 1.116 64.030701 0.157 65.038528 7.328 66.04631 0.262 67.054169 0.233 68.012993 4.393 68.049263 0.646 68.979279 0.529 69.044708 0.148 70.065002 6.072 71.048988 0.357 74.005775 7.304 75.02285 0.232 77.038498 2.366 79.0541 35.299999 79.056244 0.701 80.049347 0.201 81.057251 0.125 82.064728 0.37 85.010551 0.745 86.005791 10.985 86.008217 0.227 87.026199 15.454 87.02861 0.193 89.03849 1.802 90.046326 4.573 91.054123 25.419001 91.056953 0.38 94.064903 0.778 95.049049 11.551 96.044151 1.152 98.005791 0.153 98.059959 0.44 99.043922 0.264 102.046394 0.117 103.054077 3.109 104.049393 0.208 104.061928 0.384 105.044647 1.415 105.069771 0.196 106.05954 0.291 106.065002 100.0 106.068306 1.095 106.072029 1.136 106.077774 0.735 106.081673 0.595 107.049118 0.131 109.010536 0.166 109.07605 0.197 114.000732 27.559 114.005402 0.19 114.037071 32.693001 114.0392 0.181 114.041763 0.253 114.054962 0.276 115.054169 0.63 116.049332 0.148 116.070396 0.3 117.057167 5.509 118.041199 2.446 118.06498 26.375999 118.067223 0.309 118.069878 0.225 118.074928 0.248 119.049004 4.318 119.07296 0.118 120.080673 0.313 121.010498 2.878 122.05983 0.79 123.025871 0.402 126.05481 0.17 128.049438 2.997 129.044586 0.646 130.065018 2.038 131.049026 0.277 131.072952 0.417 132.080719 0.747 135.026276 0.572 137.04187 1.461 137.070801 1.641 142.032059 1.382 142.049667 0.283 146.059906 7.15 147.026123 2.244 149.041702 0.114 149.705231 0.346 149.713104 0.327 149.715347 0.488 149.718689 0.352 158.059982 0.223 159.067825 0.422 160.034851 0.144 160.042618 24.603001 160.054199 0.292 162.037109 0.964 164.052795 10.308 165.065811 3.63 173.029388 0.83 173.520966 0.318 173.524292 0.347 173.526047 0.199 173.532043 0.254 174.037262 0.809 174.055038 17.872 175.02124 0.252 187.054001 0.278 188.061417 0.337 191.081512 1.156 192.047745 20.473 192.064194 0.311 193.060837 1.493 200.107178 0.319 211.071472 2.698 215.048767 0.513 218.027267 1.079 259.089905 0.453 261.105499 0.255 289.100586 0.352 305.095825 0.736 333.09024 0.83 350.117126 4.007 END IONS BEGIN IONS TITLE=CCMSLIB00010135368 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135368 SCANS=5644 41.038563 0.42 43.017708 0.677 43.054092 0.557 44.979259 0.47 53.038429 0.728 58.994823 0.637 68.01284 1.724 68.049118 0.95 70.064941 8.933 71.048874 0.525 74.005608 3.627 79.053932 14.94 82.064728 0.545 86.005623 3.414 87.026024 2.449 91.053947 7.528 94.064796 1.145 95.048843 0.405 96.044121 1.695 99.043907 0.388 103.053802 0.874 106.06498 100.0 106.072113 1.671 106.077774 1.082 106.081673 0.876 114.000603 14.783 114.036919 18.424999 114.054962 0.406 116.070396 0.442 117.056984 1.502 118.040993 0.922 118.064857 16.280001 118.074928 0.365 119.048866 1.203 121.010399 4.234 122.059731 1.15 123.025871 0.591 128.050674 0.449 130.064941 2.022 131.073044 0.48 135.026337 0.763 137.041809 1.764 137.07074 2.414 142.032074 0.667 142.049667 0.416 146.059891 4.699 147.026062 2.867 149.705231 0.51 149.719574 0.495 160.042648 28.577 160.054199 0.43 162.037109 1.419 164.052765 3.966 165.065567 0.975 173.520538 0.468 173.532043 0.373 174.037292 0.667 174.055069 26.292999 187.054001 0.409 188.061417 0.496 191.081512 1.701 192.04776 30.121 192.064194 0.458 193.060989 0.806 200.107178 0.47 211.071472 3.969 215.048767 0.755 218.027267 1.587 259.089905 0.666 261.105499 0.375 289.100586 0.517 305.095825 1.083 333.09024 1.22 350.117126 5.895 END IONS BEGIN IONS TITLE=CCMSLIB00010135369 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135369 SCANS=5645 41.038563 0.468 43.017708 0.754 43.054092 0.621 44.979259 0.524 53.038429 0.812 58.994823 0.71 68.01284 1.921 68.049118 1.059 70.064857 9.957 71.048874 0.585 74.005608 4.042 79.053925 16.653 82.064728 0.607 86.005623 3.805 87.026024 2.73 91.05394 8.391 94.064796 1.276 95.048843 0.451 96.044113 1.89 99.043907 0.433 103.053802 0.974 106.064827 100.0 106.07225 1.626 106.077728 1.206 106.081505 0.949 114.000565 16.478001 114.036919 20.537001 117.056984 1.674 118.040993 1.028 118.064857 18.146 118.074928 0.407 119.048866 1.34 121.010399 4.719 122.059731 1.282 123.025871 0.659 128.050674 0.501 130.064941 2.253 131.073044 0.535 135.026337 0.85 137.041809 1.966 137.07074 2.691 142.032074 0.743 146.059891 5.238 147.026062 3.195 160.042557 4.735 162.037109 1.581 164.052765 2.854 165.065659 1.087 173.520538 0.522 174.037292 0.744 174.055084 1.443 192.047516 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010135370 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135370 SCANS=5646 70.065155 2.889 106.065201 100.0 106.081947 0.746 114.001068 1.165 114.036667 0.47 142.050034 0.479 160.042847 33.813 164.053116 2.292 174.055267 29.837 188.061569 0.475 191.081696 2.069 192.047974 33.358002 193.061325 0.549 211.071808 4.253 215.049316 0.604 218.027588 1.353 261.105499 0.456 289.100586 0.629 305.0961 1.318 333.090515 1.485 350.117188 7.171 END IONS BEGIN IONS TITLE=CCMSLIB00010135371 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135371 SCANS=5647 70.06501 4.353 79.054169 0.503 91.054039 0.521 96.044136 0.541 106.064926 100.0 106.071999 1.671 106.077827 0.932 106.081642 0.876 114.000656 3.243 114.037003 1.003 114.054962 0.406 116.070396 0.442 118.06501 0.374 142.049332 0.416 146.05986 0.979 149.705231 0.51 149.719574 0.495 160.04248 28.577 160.054199 0.43 164.052612 3.966 165.065475 0.847 173.532043 0.373 174.054886 26.292999 187.054001 0.409 188.061295 0.496 191.081039 0.627 192.047562 30.121 192.064194 0.458 193.060806 0.806 200.107178 0.47 211.071167 3.969 215.048416 0.755 218.027039 1.587 259.089905 0.666 305.09549 0.944 333.08963 0.575 350.116852 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010135372 PEPMASS=458.192 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=MCE-DRUG NAME=minocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c(O)cc1 INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135372 SCANS=5648 42.033875 5.068 44.049511 3.811 46.065113 9.998 55.017799 1.823 55.041656 3.031 56.049549 1.579 58.065056 22.216999 68.0494 2.156 68.997009 3.856 70.065033 7.094 72.044289 3.703 84.044258 4.126 84.080605 14.658 98.052643 2.457 98.059891 68.049004 108.080605 1.895 124.07563 2.829 126.054794 14.744 131.072815 2.341 136.075714 2.359 148.075607 1.977 149.023361 1.501 149.715057 10.037 149.71759 7.964 149.72052 1.205 150.091034 4.026 154.049591 31.09 159.067932 2.678 160.075684 2.087 164.070374 3.714 165.018127 2.046 165.078232 2.664 166.086243 4.053 167.033554 3.114 173.516434 2.38 173.5233 4.374 173.525848 4.093 174.054977 1.549 177.017899 3.188 178.086365 3.347 187.062698 33.425999 188.070465 10.777 189.078308 11.007 192.065262 6.419 194.081253 1.21 201.078384 6.727 202.086273 4.848 203.094147 2.339 204.10199 3.329 210.075821 2.498 211.098923 1.257 212.070587 2.078 215.057693 70.280998 215.094299 1.349 216.065155 2.735 216.102173 2.71 217.073303 9.791 220.060623 2.456 224.070923 1.703 225.078506 1.473 226.086014 5.9 227.093903 10.65 228.065414 1.368 230.081146 19.629999 232.097214 2.094 233.068436 6.4 236.070847 1.499 237.078247 2.186 238.086288 4.905 239.094193 6.442 241.073425 1.718 242.081192 1.924 242.117798 6.491 243.088165 1.957 250.086136 1.59 251.094101 3.496 252.065613 2.446 252.102112 2.99 253.073486 2.566 254.081146 1.499 254.11734 2.079 255.088882 4.538 257.104584 4.132 264.065338 1.609 265.073425 1.348 266.081207 1.374 267.088715 7.986 268.060516 8.148 268.063293 2.028 269.068451 3.733 269.104187 1.675 270.112518 5.715 272.127686 3.363 279.088287 3.29 281.104553 3.836 282.112549 1.934 283.083954 91.459999 285.09964 6.426 288.122925 2.775 294.076233 2.113 295.084106 2.9 297.099396 1.26 298.10733 9.878 300.123291 6.782 307.083984 4.528 309.099548 6.743 322.070801 3.15 322.107025 1.18 324.123566 3.299 325.094788 1.717 337.094177 29.936001 350.102448 1.512 352.117554 16.056 353.088898 4.186 365.088867 2.208 367.164825 2.764 395.160553 2.723 423.154877 7.46 441.165405 100.0 458.191772 10.362 END IONS BEGIN IONS TITLE=CCMSLIB00010135373 PEPMASS=458.192 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=MCE-DRUG NAME=minocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c(O)cc1 INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135373 SCANS=5649 44.049458 3.811 46.065014 9.998 58.064953 22.216999 70.064873 3.376 72.04425 3.703 84.044228 4.126 84.080498 14.658 98.052643 2.457 98.059761 68.049004 108.080467 1.895 124.075653 2.829 126.054634 14.366 136.075775 2.359 150.090881 4.026 154.049377 31.09 164.070175 3.714 165.017929 2.046 165.078278 2.664 166.086151 4.053 167.033401 3.114 173.516434 2.38 173.526398 3.123 177.0177 3.188 178.086334 3.347 187.062561 11.821 188.070328 8.639 189.078186 9.686 192.06485 4.74 201.078232 4.335 202.086243 4.848 203.09407 2.339 204.101974 3.141 210.07547 2.498 215.057556 58.375 216.064835 2.649 216.10231 2.71 217.073151 9.791 226.085495 3.811 227.093643 8.989 230.081039 19.629999 233.06842 6.4 237.078247 2.186 238.086319 2.598 239.09407 3.703 242.117874 5.678 243.088165 1.957 252.102112 2.99 253.07373 2.115 254.116943 2.079 255.088928 4.538 257.104553 4.132 267.08844 7.986 268.063293 2.028 269.068634 3.733 270.11261 5.715 272.127441 3.363 279.087463 3.13 281.104553 3.836 282.112183 1.934 283.083862 91.459999 285.099609 6.426 288.122742 2.676 295.084076 2.9 298.107178 9.551 300.123718 5.687 307.084015 4.528 309.099487 6.743 322.070618 1.934 324.124054 2.168 337.094025 29.936001 352.117218 13.167 353.088745 4.163 395.160553 2.723 423.15506 7.46 441.165466 100.0 458.191772 10.362 END IONS BEGIN IONS TITLE=CCMSLIB00010135374 PEPMASS=458.192 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=MCE-DRUG NAME=minocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c(O)cc1 INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135374 SCANS=5650 44.049458 4.167 46.065067 10.931 58.064987 24.291 70.064873 3.692 72.04425 4.049 84.044228 4.511 84.080536 16.027 98.052643 2.686 98.059769 74.403 108.080467 2.072 124.075653 3.093 126.054642 15.708 136.075775 2.579 150.090881 4.402 154.04953 19.381001 164.070175 4.061 165.017929 2.237 165.078278 2.913 166.086151 4.432 167.033401 3.405 173.516434 2.602 177.0177 3.486 178.086334 3.66 187.062561 12.925 188.070328 9.446 189.078186 10.591 192.06485 5.183 201.078232 4.74 202.086243 5.301 203.09407 2.558 204.101974 3.434 210.07547 2.731 215.057556 63.826 216.064835 2.897 216.10231 2.963 217.073151 10.706 226.085495 4.167 227.093643 9.828 230.081039 21.462999 233.06842 6.997 237.078247 2.39 238.086319 2.84 239.09407 4.049 242.117874 6.208 243.088165 2.139 252.102112 3.269 253.07373 2.312 254.116943 2.273 255.088928 4.962 257.104553 4.518 267.08844 8.732 268.063293 2.218 269.068634 4.081 270.11261 6.249 272.127441 3.677 279.087463 3.422 281.104553 4.195 282.112183 2.115 283.083862 100.0 285.099609 7.026 288.122742 2.926 295.084076 3.17 298.107178 10.443 300.123718 6.218 307.084015 4.951 309.099487 7.373 322.070618 2.114 324.124054 2.37 337.094025 32.730999 352.116577 7.703 353.088745 4.552 END IONS BEGIN IONS TITLE=CCMSLIB00010135375 PEPMASS=458.192 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=MCE-DRUG NAME=minocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c(O)cc1 INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135375 SCANS=5651 46.064896 4.974 58.064751 3.921 84.080299 2.822 98.059608 4.551 126.054611 4.944 154.049301 32.280998 352.117584 13.671 395.160553 2.827 423.15506 7.746 441.165436 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135376 PEPMASS=458.192 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=MCE-DRUG NAME=minocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c(O)cc1 INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135376 SCANS=5652 173.526398 3.123 441.165497 100.0 458.191772 10.362 END IONS BEGIN IONS TITLE=CCMSLIB00010135377 PEPMASS=121.051 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=MCE-DRUG NAME=Purine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ncc2[nH]cnc2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135377 SCANS=5653 40.018269 5.999 42.033833 0.357 43.029106 2.378 44.979263 0.223 45.987137 0.35 46.994953 2.9 47.994324 0.68 47.99831 0.81 52.018181 6.752 52.020962 0.15 56.964725 0.154 57.044762 0.091 58.028694 0.349 61.010559 0.762 62.009995 0.231 62.013908 0.733 62.018299 0.352 62.989792 0.496 63.017788 0.138 63.021667 0.276 63.997627 8.2 64.001389 0.153 64.997025 1.855 65.001022 2.214 66.021271 0.163 67.025757 0.062 67.029015 26.106001 67.032173 0.365 67.035439 0.498 69.044594 0.187 76.998268 0.172 77.013336 0.488 78.491661 0.161 79.021088 11.601 79.026115 0.211 79.029442 0.208 80.020325 2.632 80.024506 9.089 84.055618 0.291 86.003517 0.448 94.03643 0.156 94.039978 49.702999 94.042961 0.806 94.046394 0.534 94.050743 0.475 94.053787 0.286 95.008865 0.179 97.511459 0.191 112.050499 0.336 121.050835 100.0 121.059189 1.564 121.066605 0.859 121.071388 0.848 121.077301 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010135378 PEPMASS=121.051 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=MCE-DRUG NAME=Purine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ncc2[nH]cnc2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135378 SCANS=5654 40.018188 1.255 42.033806 0.357 43.029057 2.378 44.979263 0.223 45.987137 0.35 46.994953 2.9 47.994324 0.68 47.99831 0.81 52.018124 6.752 52.020962 0.15 56.964725 0.154 58.028641 0.349 61.010559 0.762 62.009995 0.231 62.013908 0.733 62.018299 0.352 62.989792 0.496 63.017788 0.138 63.021667 0.276 63.997627 8.2 64.001389 0.153 64.997025 1.855 65.001022 2.214 67.028938 26.106001 67.033028 0.365 67.035439 0.498 69.044594 0.187 76.998268 0.172 77.013306 0.488 78.491661 0.161 79.021088 11.601 79.026115 0.211 79.029442 0.208 80.020325 2.632 80.024506 9.089 86.003517 0.448 94.039886 30.888 94.046211 0.534 94.050743 0.475 94.053787 0.286 95.008865 0.179 97.511459 0.191 112.05043 0.335 121.050835 100.0 121.059189 1.564 121.066605 0.859 121.071388 0.848 121.077301 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010135379 PEPMASS=121.051 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=MCE-DRUG NAME=Purine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ncc2[nH]cnc2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135379 SCANS=5655 40.018188 4.062 42.033806 1.154 43.029057 7.7 44.979263 0.723 45.987137 1.134 46.994953 9.387 47.994324 2.201 47.99831 2.621 52.018124 21.858999 52.020962 0.486 56.964725 0.499 58.028641 1.13 61.010551 2.465 62.009995 0.747 62.01392 2.372 62.018299 1.141 62.989792 1.606 63.017788 0.446 63.021667 0.894 63.997627 26.548 64.001389 0.497 64.997017 6.004 65.001015 7.168 67.028938 84.516998 67.033028 1.182 67.035439 1.613 69.044594 0.606 77.013306 1.579 78.491661 0.521 79.021111 4.16 80.020317 1.15 80.024529 3.197 94.039886 100.0 94.046211 1.729 94.050743 1.537 94.053787 0.925 112.05043 1.083 121.050858 43.973 121.059105 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010135380 PEPMASS=121.051 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=MCE-DRUG NAME=Purine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ncc2[nH]cnc2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135380 SCANS=5656 61.010567 0.44 62.013885 0.318 63.99765 0.605 64.997154 0.149 65.001137 0.198 67.029121 0.226 76.998268 0.172 79.021088 11.601 79.026115 0.211 79.029442 0.208 80.020325 2.632 80.024506 9.089 86.003517 0.448 94.039909 1.387 95.008865 0.179 97.511459 0.191 121.050835 100.0 121.059204 1.564 121.066605 0.859 121.071388 0.848 121.077301 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010135381 PEPMASS=121.051 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=MCE-DRUG NAME=Purine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ncc2[nH]cnc2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135381 SCANS=5657 40.018192 4.062 42.033817 1.154 43.02906 7.7 44.979229 0.723 45.987129 1.134 46.994965 9.387 47.994335 2.201 47.99831 2.413 52.018124 21.858999 58.028652 1.13 61.01054 2.465 62.009933 0.737 62.013924 2.372 62.018333 1.141 62.989792 1.606 63.017788 0.446 63.021614 0.876 63.997631 26.548 64.001381 0.497 64.997017 6.004 65.001015 7.168 67.028938 84.516998 67.033043 1.111 67.035446 1.613 67.03743 0.865 69.04467 0.606 77.013344 1.579 78.491661 0.521 79.021126 4.117 80.020294 0.9 80.024506 3.197 94.039886 100.0 94.046219 1.611 94.050751 1.537 94.053734 0.914 112.050446 1.083 121.050858 43.973 121.059036 0.635 END IONS BEGIN IONS TITLE=CCMSLIB00010135387 PEPMASS=206.139 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=MCE-DRUG NAME=DL-Panthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)C(O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) INCHIAUX=SNPLKNRPJHDVJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135387 SCANS=5663 41.038628 7.144 42.03384 0.505 43.017879 14.104 43.019966 0.446 43.041702 0.382 44.049576 1.166 45.033527 2.79 46.028793 3.106 47.012821 0.316 55.054176 3.23 56.013039 17.120001 56.017925 0.375 56.049397 0.625 57.033432 0.342 57.069881 7.49 58.02887 0.284 58.065109 37.001999 58.068398 0.955 59.049149 6.715 62.018532 0.299 62.989716 0.293 65.038551 1.741 67.054192 15.558 69.069878 6.244 73.064674 0.427 74.023674 16.469999 76.075714 100.0 76.079742 1.201 76.08371 0.757 76.086014 0.71 79.021332 0.527 79.054192 0.333 80.049522 0.136 81.057037 0.3 83.049194 1.308 84.044388 4.467 84.080811 0.217 85.064796 8.078 86.060074 1.309 87.080406 0.747 94.065186 0.304 95.049164 8.09 95.056343 0.309 96.08075 1.308 97.064751 0.187 98.096527 0.397 102.055038 24.162001 103.075462 5.246 111.067902 0.19 112.075729 0.489 113.05983 1.494 114.055046 0.335 124.075775 1.441 124.112236 0.398 126.091492 1.049 131.070572 0.298 142.122803 1.4 149.713699 0.123 149.715897 0.516 152.107147 1.159 158.117767 0.523 170.117828 19.103001 173.522766 0.231 173.525253 0.239 188.118378 0.162 188.128418 27.910999 206.139069 41.337002 END IONS BEGIN IONS TITLE=CCMSLIB00010135388 PEPMASS=206.139 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=MCE-DRUG NAME=DL-Panthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)C(O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) INCHIAUX=SNPLKNRPJHDVJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135388 SCANS=5664 41.038589 7.144 42.033714 0.505 43.017868 14.104 43.019966 0.446 43.041637 0.382 44.049576 1.166 45.033524 2.79 46.028782 3.106 47.012821 0.316 55.054157 3.23 56.012997 17.120001 56.017925 0.375 56.049366 0.625 57.033432 0.342 57.06987 7.49 58.02887 0.284 58.065105 37.001999 58.068398 0.955 59.049137 6.715 62.018532 0.299 62.989716 0.293 65.038422 1.741 67.054108 15.558 69.06987 6.244 73.064674 0.427 74.023659 16.469999 76.075714 100.0 76.079742 1.201 76.08371 0.757 76.086014 0.71 79.021332 0.527 79.054161 0.333 81.056885 0.3 83.049194 1.308 84.044373 4.467 85.064796 8.078 86.060081 1.309 87.080406 0.747 94.065254 0.304 95.049164 8.09 95.056343 0.309 96.080688 1.308 98.096519 0.397 102.055054 24.162001 103.075462 5.246 112.07579 0.341 113.059845 1.494 114.055023 0.335 124.075783 1.441 124.112312 0.398 126.091492 1.049 131.070572 0.298 142.122833 1.4 152.107178 1.159 158.117767 0.523 170.117874 15.133 173.525574 0.239 188.12851 27.910999 206.139069 41.337002 END IONS BEGIN IONS TITLE=CCMSLIB00010135389 PEPMASS=206.139 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=MCE-DRUG NAME=DL-Panthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)C(O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) INCHIAUX=SNPLKNRPJHDVJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135389 SCANS=5665 41.038548 19.306999 42.033714 1.365 43.017807 38.118 43.019966 1.206 43.021 0.778 43.041637 1.033 44.049465 1.097 45.03344 7.54 46.02869 8.394 47.012821 0.854 55.054127 8.729 56.012978 46.269001 56.017925 1.013 56.049366 1.69 57.033432 0.925 57.069778 20.243 58.02887 0.768 58.064999 100.0 58.068398 2.581 58.070122 2.021 59.049011 18.148001 62.018417 0.807 62.989716 0.791 65.038422 4.705 67.054062 42.048 69.06971 8.463 73.064674 1.153 74.023483 17.806999 76.075523 55.320999 79.021271 0.885 79.054161 0.9 81.056885 0.812 83.049019 3.342 84.04425 10.269 85.064583 6.207 94.065254 0.822 95.048958 9.542 96.080605 3.536 102.054802 2.486 112.076042 0.921 124.075737 1.165 END IONS BEGIN IONS TITLE=CCMSLIB00010135390 PEPMASS=206.139 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=MCE-DRUG NAME=DL-Panthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)C(O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) INCHIAUX=SNPLKNRPJHDVJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135390 SCANS=5666 41.038754 1.367 43.017982 6.201 44.049606 1.202 45.033627 1.629 46.02887 2.331 55.05444 0.358 56.013165 1.521 57.069977 5.005 58.065216 24.082001 59.04924 6.252 62.018677 0.246 67.054268 3.809 69.069916 6.433 74.023705 16.968 76.075737 100.0 76.079788 0.917 76.08371 0.78 76.085915 0.717 79.021271 0.543 83.049263 1.347 84.044449 4.602 85.064842 8.323 86.06012 1.349 87.080399 0.769 95.049225 8.334 95.056343 0.319 96.08091 0.512 98.096519 0.41 102.055046 17.736 103.075455 5.405 112.075539 0.343 113.05986 1.54 114.055023 0.345 124.075821 1.484 124.112312 0.41 126.091515 0.678 131.07048 0.298 142.122849 1.442 152.107086 1.115 158.117783 0.365 170.117859 10.973 173.525574 0.246 188.128479 14.412 206.139053 4.545 END IONS BEGIN IONS TITLE=CCMSLIB00010135391 PEPMASS=206.139 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=MCE-DRUG NAME=DL-Panthenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)C(O)C(=O)NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) INCHIAUX=SNPLKNRPJHDVJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135391 SCANS=5667 41.038761 0.513 43.017982 1.66 44.049591 0.737 45.033623 0.627 46.028889 0.875 56.013203 0.37 57.069969 1.677 58.06522 11.431 59.049248 2.156 67.054291 1.044 69.069939 3.683 74.023712 8.568 76.075737 100.0 76.079712 1.201 76.08371 0.702 76.086113 0.71 79.021469 0.358 83.049454 0.511 84.044456 1.375 85.064827 3.61 86.060036 1.245 87.080421 0.741 95.049248 2.622 102.055069 24.162001 103.07547 4.547 113.059822 1.41 124.075737 0.758 126.091476 1.049 131.070648 0.298 142.122772 0.57 152.107269 1.159 158.117752 0.523 170.117889 15.133 188.128525 27.910999 206.139069 41.337002 END IONS BEGIN IONS TITLE=CCMSLIB00010135392 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135392 SCANS=5668 41.038673 3.75 41.539921 0.244 42.033924 3.009 43.054295 1.551 44.049522 1.106 50.015182 0.698 51.023003 11.601 52.030857 0.402 53.038654 0.917 55.054298 1.487 56.049522 1.252 57.057373 0.435 58.065186 0.227 63.022972 0.642 65.038612 5.284 67.041687 0.266 67.054237 18.264999 68.049492 4.564 70.065086 1.223 71.073013 0.167 72.080734 9.07 74.096367 2.533 77.038605 8.129 78.04644 0.594 79.041656 0.183 79.054161 0.756 80.049507 1.315 81.057335 1.703 81.069916 0.199 82.065048 2.542 83.072929 1.636 84.080818 1.197 91.054253 13.21 93.057327 0.245 93.06987 25.417999 93.072746 0.275 94.065163 2.059 95.049179 7.847 95.07296 0.7 95.085526 4.57 96.044479 0.161 96.073753 0.224 96.080772 15.615 98.096481 0.139 99.10437 0.365 103.054199 1.304 105.044754 0.941 108.080856 0.563 109.088699 0.393 109.101219 0.234 121.064781 1.811 122.096512 0.255 124.106743 0.529 124.112137 68.643997 124.114395 0.737 124.117554 0.363 124.12117 0.677 125.119911 0.353 138.127777 0.636 140.107132 1.019 142.122696 0.794 149.714188 0.606 149.716919 0.726 152.143646 1.389 166.126465 0.341 166.148529 0.187 166.15094 0.711 166.159256 100.0 166.167511 0.678 166.169876 0.253 173.519165 0.267 173.523315 0.838 173.526245 0.328 290.175842 10.133 332.222687 38.299 END IONS BEGIN IONS TITLE=CCMSLIB00010135393 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135393 SCANS=5669 41.03849 1.433 42.033882 0.679 43.054176 0.927 44.049431 1.918 56.049377 0.781 67.054085 9.151 68.049255 1.171 70.064957 2.597 72.080605 9.895 74.096252 4.561 77.038383 0.898 79.05394 1.597 82.064911 5.685 83.0728 2.581 91.054085 12.543 93.06974 56.844002 94.064972 1.026 95.049004 5.187 95.072754 0.845 95.085411 7.306 96.073753 0.502 96.080666 26.082001 99.104446 0.705 103.054161 2.917 105.04451 0.747 121.064758 4.049 124.112099 80.460999 124.12117 1.514 125.119942 0.789 138.12767 0.903 140.107147 2.279 142.12265 1.776 152.143646 3.107 166.126465 0.763 166.159286 100.0 173.519165 0.598 173.523026 1.873 173.526443 0.732 290.176575 11.264 332.222687 85.652 END IONS BEGIN IONS TITLE=CCMSLIB00010135394 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135394 SCANS=5670 41.03849 1.781 42.033882 0.844 43.054176 1.152 44.049419 2.384 56.049377 0.971 67.054077 11.373 68.049255 1.456 70.064926 3.227 72.080582 12.298 74.096214 5.361 77.038383 1.116 79.05394 1.985 82.064896 7.066 83.072784 3.207 91.054085 15.589 93.069725 70.648003 94.064972 1.275 95.048996 6.447 95.072754 1.05 95.085388 9.08 96.080643 32.416 103.054161 3.626 105.04451 0.928 121.064751 5.033 124.112076 100.0 124.121422 1.881 125.120178 0.924 138.12767 1.122 140.107178 2.364 142.122696 2.207 152.143646 3.862 166.159317 49.687 173.523346 2.328 290.176971 2.793 END IONS BEGIN IONS TITLE=CCMSLIB00010135395 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135395 SCANS=5671 124.11232 2.261 166.159271 13.813 173.526443 0.855 290.175903 0.957 332.222565 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135396 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135396 SCANS=5672 44.049469 0.586 67.054146 2.07 70.065033 1.012 72.080635 7.546 74.096291 4.561 82.064957 1.681 83.072838 0.778 91.0541 2.985 93.069786 25.028 95.049057 0.809 95.085457 3.001 96.073753 0.502 96.080704 17.018 99.104446 0.705 121.064758 2.09 124.112122 78.889 124.120911 1.464 125.11972 0.789 140.107117 2.279 142.122498 0.509 152.143646 2.862 166.126465 0.763 166.159286 100.0 173.519165 0.598 173.522064 0.635 290.176544 11.264 332.223541 10.922 END IONS BEGIN IONS TITLE=CCMSLIB00010135397 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135397 SCANS=5673 41.03849 1.781 42.033882 0.844 43.054176 1.152 44.049419 2.384 56.049377 0.971 67.054077 11.373 68.049255 1.456 70.064926 3.227 72.080582 12.298 74.09623 5.361 77.038383 1.116 79.05394 1.985 82.064903 7.066 83.072769 3.207 91.054092 15.589 93.069725 70.648003 94.064972 1.275 95.048981 6.447 95.072754 1.05 95.085388 9.08 96.080643 32.416 103.054161 3.626 105.04451 0.928 121.064804 5.033 124.112091 100.0 124.120911 1.881 125.120178 0.924 138.12767 1.122 140.107178 2.364 142.122696 2.207 152.143646 3.862 166.159348 49.687 290.176971 2.793 END IONS BEGIN IONS TITLE=CCMSLIB00010135398 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135398 SCANS=5674 124.11232 2.261 166.159378 13.813 173.526443 0.855 290.175903 0.957 332.222626 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135399 PEPMASS=332.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ipratropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? INCHIAUX=OEXHQOGQTVQTAT-BZQJJPTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135399 SCANS=5675 44.049469 0.586 67.054146 2.07 70.065033 1.012 72.08065 7.546 74.096329 4.561 82.064957 1.681 83.072838 0.778 91.054161 2.985 93.069809 25.028 95.049057 0.809 95.085457 3.001 96.073753 0.502 96.080719 17.018 99.104446 0.705 121.064758 2.09 124.112137 78.889 124.120911 1.464 125.11972 0.789 140.107117 2.279 142.122498 0.509 152.143646 2.862 166.126465 0.763 166.159286 100.0 173.519165 0.598 290.176483 11.264 332.223602 10.922 END IONS BEGIN IONS TITLE=CCMSLIB00010135400 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135400 SCANS=5676 41.03867 1.265 42.033913 0.27 43.029182 0.156 50.015156 0.395 51.022987 3.408 53.038647 0.15 54.010048 0.12 54.033909 0.098 55.017937 0.099 55.028957 0.457 56.049347 0.187 61.0396 0.13 62.015121 0.428 63.022949 3.363 63.03389 0.108 64.030785 0.065 65.038589 31.551001 65.040863 0.136 67.041702 0.085 68.049507 2.973 77.038589 0.713 78.046448 0.112 79.021149 0.201 79.054245 0.404 80.049477 0.326 86.034805 2.08 89.038651 0.221 90.046471 0.139 91.047066 0.285 91.050781 0.669 91.054237 100.0 91.056992 0.941 91.060051 1.015 91.0644 1.273 91.067345 0.842 91.071213 0.3 91.075256 0.197 92.049553 0.077 93.057327 0.076 93.069916 0.695 94.065147 0.111 95.049164 0.832 98.034821 0.461 102.046463 0.081 103.054268 0.626 104.04953 0.345 104.062141 0.204 105.044762 0.149 105.05735 0.458 105.069977 0.351 106.065018 0.084 107.049301 0.221 108.080887 0.097 115.054321 0.326 115.061447 0.145 116.049538 0.102 116.062271 0.129 117.057365 2.246 117.069916 0.291 118.065208 2.079 119.04921 0.378 120.080826 1.214 121.064789 0.146 126.046417 0.101 129.070023 0.121 130.065247 0.179 131.049332 0.175 131.07312 0.429 132.078064 0.073 132.080902 5.278 133.052353 0.507 133.08873 1.575 137.05983 0.264 139.054382 0.071 141.077133 0.704 144.057205 0.081 144.081131 0.185 145.064987 0.424 146.060196 3.258 148.075775 11.048 149.713516 0.113 149.716217 0.345 150.046494 0.145 152.062119 0.524 152.951614 0.222 153.077316 0.387 156.068222 0.086 157.064987 0.141 159.06813 0.19 160.075882 3.685 161.08371 6.829 163.054703 0.08 165.07016 0.149 171.092239 0.307 173.522141 0.151 173.524826 0.221 173.529678 0.139 176.082321 0.69 186.079193 0.353 195.116943 0.209 197.096375 14.244 198.956985 0.165 200.062363 0.067 201.070465 0.073 202.077972 0.27 210.128174 0.192 212.955124 0.187 223.11235 0.818 224.143784 0.456 235.112396 0.396 238.123016 0.848 239.130966 2.947 240.138702 0.829 250.122971 0.216 252.118942 0.07 252.12323 0.362 252.126114 0.231 252.138687 46.862999 252.146545 0.073 252.150742 0.183 252.154251 0.275 252.15863 0.118 252.200897 0.232 277.134277 0.651 337.166565 1.946 END IONS BEGIN IONS TITLE=CCMSLIB00010135401 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135401 SCANS=5677 43.029182 0.176 55.028957 0.512 56.049347 0.21 61.0396 0.145 65.038445 1.311 68.049393 1.593 79.021149 0.226 86.034805 2.334 91.046852 0.32 91.054131 100.0 91.059982 1.139 91.0644 1.429 91.067345 0.944 91.071213 0.337 91.075256 0.221 98.034821 0.518 107.049286 0.248 115.061447 0.162 117.069794 0.302 118.065147 0.836 119.049126 0.362 120.080795 0.271 132.080841 1.976 133.052643 0.183 133.088654 0.847 141.077133 0.79 144.081207 0.169 145.064957 0.476 146.060135 2.135 148.07576 4.257 152.951614 0.25 153.077316 0.435 160.075912 2.296 161.083679 1.988 171.092239 0.344 173.524658 0.248 173.529678 0.156 176.082321 0.774 186.079193 0.396 195.116821 0.235 197.096375 15.983 198.956985 0.186 212.955124 0.209 223.112381 0.918 224.143677 0.148 235.112488 0.444 238.12294 0.952 239.130981 3.307 240.138687 0.93 252.138748 37.186001 252.200897 0.261 277.134277 0.731 337.166565 2.184 END IONS BEGIN IONS TITLE=CCMSLIB00010135402 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135402 SCANS=5678 43.029182 0.176 55.028957 0.512 56.049347 0.21 65.038445 1.311 68.049347 1.593 79.021149 0.226 86.034737 2.334 91.046852 0.32 91.054077 100.0 91.060287 1.139 91.064369 1.429 91.067215 0.944 91.071213 0.337 91.075256 0.221 98.034721 0.518 107.049332 0.182 117.069794 0.302 118.065147 0.836 119.049126 0.362 120.080795 0.271 132.080841 1.976 133.052643 0.183 133.088654 0.847 144.081207 0.169 146.06012 2.135 148.075729 4.257 152.951614 0.25 160.075958 2.296 161.083618 1.939 173.524246 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010135403 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135403 SCANS=5679 68.049431 0.601 86.034828 5.285 91.05423 59.689999 91.059547 0.94 91.067604 0.561 115.061447 0.436 141.077148 2.125 145.065018 0.607 148.075851 3.097 153.077316 1.169 160.075943 2.234 161.083801 2.708 171.092239 0.926 173.525696 0.591 176.082413 2.081 186.079422 1.064 197.096405 42.981998 212.955292 0.563 223.112595 2.131 235.113052 0.929 238.123032 2.56 239.130966 8.893 240.138718 2.368 252.138855 100.0 252.200989 0.618 277.134369 1.966 337.166565 5.873 END IONS BEGIN IONS TITLE=CCMSLIB00010135404 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135404 SCANS=5680 61.0396 0.396 68.049484 1.904 86.034859 6.22 91.054207 100.0 91.059647 1.539 91.064522 0.876 91.067551 0.844 98.03495 1.024 107.049255 0.677 141.077103 1.435 145.064926 1.296 146.06041 0.473 148.07579 6.909 153.077332 0.797 160.075806 3.443 161.083679 5.414 171.092255 0.804 173.524033 0.535 173.529678 0.426 176.082169 1.251 186.078934 0.908 195.116821 0.64 197.096313 23.115999 198.956985 0.505 212.95491 0.419 223.112198 2.5 224.143677 0.402 235.112061 1.21 238.122772 1.461 239.130997 6.557 240.138672 2.534 252.138641 98.780998 252.200806 0.711 277.134125 0.934 337.166443 1.278 END IONS BEGIN IONS TITLE=CCMSLIB00010135405 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135405 SCANS=5681 43.029182 0.176 55.028957 0.512 56.049347 0.21 65.038452 1.311 68.049355 1.593 79.021149 0.226 86.034737 2.334 91.046852 0.32 91.054077 100.0 91.060265 1.139 91.064369 1.429 91.067215 0.944 91.071213 0.337 91.075256 0.221 98.034721 0.518 107.049332 0.182 117.069794 0.302 118.065125 0.836 119.049126 0.362 120.080795 0.271 132.080841 1.976 133.052643 0.183 133.088654 0.847 144.081207 0.169 146.060196 2.135 148.075729 4.257 152.951614 0.25 160.075943 2.296 161.083649 1.939 173.524765 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010135406 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135406 SCANS=5682 68.049431 0.601 86.034874 5.285 91.05426 59.689999 91.059547 0.94 91.067604 0.561 115.061447 0.436 141.077148 2.125 145.065018 0.607 148.075958 3.097 153.077316 1.169 160.075943 2.234 161.083862 2.708 171.092239 0.926 173.525696 0.591 176.082413 2.081 186.079422 1.064 197.096436 42.981998 212.955292 0.563 223.112595 2.131 235.113052 0.929 238.123032 2.56 239.131058 8.893 240.138718 2.368 252.13887 100.0 252.200989 0.618 277.134369 1.966 337.166595 5.873 END IONS BEGIN IONS TITLE=CCMSLIB00010135407 PEPMASS=337.166 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=MCE-DRUG NAME=Vafidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1 INCHI=InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1 INCHIAUX=XBBRLCXCBCZIOI-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135407 SCANS=5683 61.0396 0.396 68.049484 1.904 86.034912 6.22 91.054245 100.0 91.059647 1.539 91.064522 0.876 91.067551 0.844 98.03495 1.024 107.049255 0.677 141.077103 1.435 145.064926 1.296 146.06041 0.473 148.075821 6.909 153.077332 0.797 160.075943 3.443 161.083725 5.414 171.092255 0.804 173.524033 0.535 176.082169 1.251 186.078934 0.908 195.116821 0.64 197.096344 23.115999 198.956985 0.505 212.95491 0.419 223.11232 2.5 224.143677 0.402 235.112061 1.21 238.122772 1.461 239.130936 6.557 240.138672 2.534 252.138641 98.780998 252.200806 0.711 277.134125 0.934 337.166443 1.278 END IONS BEGIN IONS TITLE=CCMSLIB00010135408 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=MCE-DRUG NAME=Azoxystrobin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1 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=3 SPECTRUMID=CCMSLIB00010135408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135408 SCANS=5684 41.34288 1.494 41.345119 2.245 42.033958 0.83 51.023056 0.751 53.002323 0.58 55.017914 0.808 63.022907 0.701 65.038612 2.208 68.013191 0.585 68.9972 2.207 75.022919 0.803 77.038597 1.267 78.046349 0.645 79.054253 1.661 82.028778 1.81 83.012871 1.592 89.03862 7.804 91.041641 7.896 91.054329 3.775 92.025642 1.122 92.049606 2.092 95.049187 1.046 101.03862 0.577 102.033966 1.326 102.046478 0.715 103.041748 2.504 103.054237 1.723 104.025711 0.399 104.049545 4.968 105.033569 1.304 105.057426 2.744 106.041351 0.502 106.065155 1.279 107.04921 2.924 114.034027 5.83 115.041725 1.473 115.054489 0.938 116.049599 5.498 117.033585 2.508 117.057419 2.191 118.041496 1.293 119.036682 4.619 119.04921 1.05 120.044533 12.941 121.028397 0.448 121.064919 1.458 127.041748 3.722 128.049576 2.803 129.033615 2.979 129.044846 14.57 129.057327 0.854 130.028824 2.276 130.040176 9.383 130.052673 0.978 130.065231 0.569 131.036758 0.452 131.04921 1.258 131.060577 1.555 132.044601 2.951 133.02861 2.12 133.052368 19.341 134.03627 1.23 134.06015 23.955 140.049576 0.822 141.044907 6.594 142.052689 0.866 143.036728 3.711 143.060577 12.912 144.04451 5.408 145.02861 8.997 145.052383 15.238 146.023819 3.897 146.060257 1.304 147.044281 0.724 147.055466 0.536 148.052155 0.575 149.706131 0.658 149.712494 0.943 149.716293 2.727 149.721237 1.134 149.728638 0.589 154.028854 0.539 154.052719 1.962 155.036728 2.496 155.060532 5.491 156.037064 0.459 156.044525 78.162003 157.028503 2.156 157.052414 1.243 158.036102 0.628 158.060059 0.426 159.031693 0.698 159.044373 0.482 159.055618 3.148 160.03949 1.679 160.076019 0.403 160.087112 0.571 161.04718 0.44 161.07132 1.465 162.031296 2.097 162.055191 3.038 169.039963 9.401 170.024124 0.778 170.047852 4.677 170.060394 0.767 171.031815 3.279 171.055603 12.817 172.030975 0.456 172.039581 82.098999 172.044083 0.552 173.047424 4.126 173.521362 0.443 173.522949 1.333 173.526276 0.874 174.055252 0.898 175.039719 0.976 176.070816 0.567 177.054962 4.975 181.039917 1.1 181.063904 0.637 182.047791 5.717 182.071625 4.174 183.031967 0.648 183.055649 48.974998 184.039673 2.276 185.023758 0.688 185.071243 0.537 186.055267 1.794 186.066452 0.626 187.050705 2.416 188.070999 0.414 190.049988 0.52 190.06517 0.639 196.050812 0.87 197.035034 1.209 197.071152 1.356 198.042908 0.388 198.079056 0.587 199.050552 18.93 200.034576 25.813999 201.042496 16.379999 201.066116 9.267 202.050079 0.951 204.08139 0.597 207.055527 0.945 210.042862 15.079 210.066513 5.743 211.050751 3.921 211.074615 0.537 212.034897 0.717 216.065979 20.341 218.084351 0.98 219.067978 0.444 219.092239 0.536 220.076157 0.704 223.074173 0.415 225.066299 0.584 227.045639 0.982 229.07637 0.57 231.092316 0.509 232.076202 0.82 232.087631 0.589 233.071457 0.826 242.032806 2.269 244.07605 0.417 244.087265 1.981 245.071396 2.292 245.095215 0.763 246.079193 1.395 247.087021 0.732 256.087158 0.396 257.071442 0.777 258.079285 0.882 259.086548 1.005 260.071167 0.569 261.078888 0.813 261.1026 0.652 262.08667 0.758 271.086731 0.535 272.082489 9.026 273.066193 4.33 273.090668 5.003 274.074219 1.999 275.082153 1.866 284.082458 0.771 287.082184 2.848 288.066071 1.046 288.113525 0.93 289.097748 1.347 300.077515 5.808 301.085266 10.227 301.096863 0.422 303.076721 1.21 308.11087 0.954 312.077209 0.939 315.1008 1.297 316.10791 2.076 317.092499 0.973 328.072235 10.441 329.079895 65.373001 344.10318 19.861 372.098145 100.0 404.124268 1.868 END IONS BEGIN IONS TITLE=CCMSLIB00010135409 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=MCE-DRUG NAME=Azoxystrobin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1 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=3 SPECTRUMID=CCMSLIB00010135409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135409 SCANS=5685 41.34288 1.494 41.345119 2.245 68.997192 1.131 79.054176 1.394 82.028687 1.383 89.038582 3.176 91.054344 2.26 92.049744 0.94 103.054031 1.071 104.049667 1.346 106.065056 1.279 107.049194 2.799 114.034103 2.372 116.049644 2.056 117.057426 1.031 119.03688 1.423 119.04911 1.017 120.04454 6.905 121.064911 1.337 127.041595 1.087 129.03363 1.675 129.044846 9.01 130.028992 1.21 130.040237 4.533 131.049088 1.14 132.044724 2.522 133.052368 10.382 134.036087 0.911 134.060211 19.931999 141.044937 2.221 143.036667 2.098 143.060593 10.041 144.044449 1.569 145.028687 4.688 145.052399 9.389 146.024094 1.185 149.720352 1.134 155.036789 1.035 155.060608 2.683 156.044662 30.492001 157.028351 1.904 159.055771 2.845 160.03952 1.088 161.071533 1.424 162.031189 1.354 169.040024 6.068 170.04805 1.618 171.031891 3.279 171.05574 7.824 172.039688 31.558001 173.047363 4.126 175.039978 0.976 177.054977 2.949 182.047821 3.822 182.071625 2.762 183.055725 48.974998 184.039749 1.474 186.055206 1.263 187.050919 1.74 197.070999 0.973 199.050705 10.021 200.034668 14.109 201.042603 16.379999 201.065948 3.148 207.055511 0.945 210.042923 15.079 210.066238 2.227 211.050934 3.889 216.066071 5.181 242.032913 2.269 244.087189 1.425 245.07135 1.209 246.07901 1.392 259.08609 1.005 272.082672 7.48 273.065918 4.33 273.091064 5.003 274.074432 1.179 275.082214 1.866 287.082397 1.771 300.077881 5.597 301.085602 8.591 308.11087 0.954 316.107025 1.373 328.072571 10.441 329.080322 20.697001 344.10318 6.865 372.098145 100.0 404.124268 1.868 END IONS BEGIN IONS TITLE=CCMSLIB00010135410 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=MCE-DRUG NAME=Azoxystrobin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1 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=3 SPECTRUMID=CCMSLIB00010135410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135410 SCANS=5686 68.997192 2.309 79.054176 2.846 82.028687 2.824 89.038582 6.485 91.054344 4.615 92.049744 1.92 103.054031 2.188 104.049667 2.748 106.065056 2.611 107.049194 5.714 114.034103 4.843 116.049644 4.197 117.057426 2.105 119.03688 2.906 119.04911 2.077 120.04454 14.1 121.064911 2.729 127.041595 2.219 129.03363 3.419 129.044846 18.396999 130.028992 2.471 130.040237 9.256 131.049088 2.328 132.044724 5.15 133.052368 21.198999 134.036087 1.859 134.060211 40.696999 141.044937 4.535 143.036667 4.283 143.060593 20.502001 144.044449 3.204 145.028687 9.571 145.052399 19.171 146.024094 2.419 155.036789 2.112 155.060608 5.477 156.044662 62.258999 157.028351 3.888 159.055771 5.808 160.03952 2.221 161.071533 2.907 162.031189 2.765 169.040024 12.391 170.04805 3.303 171.031891 6.695 171.05574 15.975 172.039719 64.436996 173.047363 8.424 175.039978 1.992 177.054977 6.022 182.047821 7.804 182.071625 5.64 183.055725 100.0 184.039749 3.009 186.055206 2.579 187.050919 3.553 197.070999 1.988 199.050705 20.461 200.034668 28.808001 201.042603 33.445999 201.065948 6.427 207.055511 1.929 210.042923 30.790001 210.066238 4.547 211.050934 7.941 216.066071 10.579 242.032913 4.633 244.087189 2.91 245.07135 2.469 246.07901 2.842 259.08609 2.053 272.082672 15.273 273.065918 8.841 273.091064 10.216 274.074432 2.407 275.082214 3.81 287.082397 3.617 300.077881 11.428 301.085602 17.542 328.072571 21.318001 329.080322 42.259998 344.102478 2.34 END IONS BEGIN IONS TITLE=CCMSLIB00010135411 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=MCE-DRUG NAME=Azoxystrobin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1 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=3 SPECTRUMID=CCMSLIB00010135411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135411 SCANS=5687 41.342896 1.494 41.345142 2.245 308.11087 0.954 344.103119 1.726 372.098114 100.0 404.124268 1.868 END IONS BEGIN IONS TITLE=CCMSLIB00010135412 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=MCE-DRUG NAME=Azoxystrobin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1 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=3 SPECTRUMID=CCMSLIB00010135412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135412 SCANS=5688 41.342865 1.534 41.345093 2.192 149.720352 1.173 172.039169 1.591 316.107025 1.42 344.103333 7.103 372.098175 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135413 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135413 SCANS=5689 41.038651 0.207 42.010128 0.024 42.033913 0.169 43.017879 0.142 50.015163 0.659 51.022972 21.115 51.025223 0.075 52.030804 0.196 53.002228 0.045 53.013515 0.037 53.038601 5.023 55.017864 0.944 56.964684 0.459 62.015148 0.026 62.989799 0.093 63.022953 0.273 63.997601 0.264 65.038582 9.268 65.99337 0.058 66.046425 1.155 67.054222 0.344 69.486336 0.151 70.484329 0.062 74.015083 0.124 75.022949 0.2 76.030739 0.323 76.99823 0.318 77.038551 24.844 77.040756 0.326 77.043129 0.077 77.046318 0.156 77.987686 0.055 77.996101 0.083 78.046387 1.467 78.491676 0.432 79.017914 0.026 79.021042 0.081 79.054207 0.195 79.489586 0.098 81.033455 0.336 86.003365 0.745 86.504723 0.089 87.001335 0.259 87.496857 0.146 88.494987 0.05 91.054192 24.337999 91.056839 0.355 91.059982 0.198 91.064316 0.205 91.067154 0.141 91.071426 0.065 93.0336 0.061 93.064514 0.033 93.06987 25.330999 93.072533 0.326 93.076462 0.058 94.041351 3.222 95.008698 0.175 95.034592 0.143 95.03759 0.037 95.040466 0.026 95.045578 0.167 95.049103 46.554001 95.052094 0.574 95.055237 0.606 95.059898 0.453 95.063164 0.33 95.067436 0.151 95.071228 0.079 96.006348 0.075 97.053436 0.081 99.488106 0.125 100.486084 0.084 102.04641 1.925 103.041283 0.026 103.047867 0.04 103.050117 0.115 103.054222 30.32 103.057564 0.385 103.060326 0.202 103.06649 0.026 103.069839 0.12 105.044716 5.928 105.048889 0.052 106.041733 0.069 106.999901 0.27 107.501114 0.188 107.997871 0.334 108.49334 0.44 108.994431 0.193 109.064987 0.043 109.491272 0.502 111.044083 0.343 116.005157 0.535 116.506325 0.355 117.00312 0.741 117.498802 0.26 118.000046 0.103 118.065155 0.363 118.496658 0.311 119.049232 0.212 120.057053 0.068 121.026634 0.065 121.028938 0.088 121.039864 0.078 121.044968 0.048 121.04953 0.047 121.052353 0.045 121.056725 0.143 121.059624 0.531 121.061989 0.131 121.064682 100.0 121.06694 1.227 121.069946 0.77 121.073288 1.286 121.080444 0.9 121.084938 0.827 121.087547 0.027 121.091179 0.311 121.096916 0.17 121.10289 0.108 121.107849 0.066 126.008812 0.085 138.05481 0.121 138.091339 1.222 149.714783 0.053 173.523468 0.028 END IONS BEGIN IONS TITLE=CCMSLIB00010135414 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135414 SCANS=5690 41.03854 0.151 43.017807 0.134 50.015095 0.084 51.022873 3.046 53.038494 2.743 55.017769 0.565 56.964684 0.459 62.989799 0.093 63.997601 0.264 65.038437 2.34 65.99337 0.058 66.046349 0.073 67.054123 0.122 69.486336 0.151 70.484329 0.062 76.99823 0.318 77.038429 9.705 77.043465 0.077 77.04644 0.156 77.987686 0.055 77.996101 0.083 78.046272 0.574 78.491676 0.432 79.021042 0.081 79.054169 0.124 79.489586 0.098 81.033325 0.234 86.003365 0.745 86.504723 0.089 87.001335 0.259 87.496857 0.146 88.494987 0.05 91.054077 15.536 91.060074 0.198 91.064316 0.205 91.067154 0.141 91.071426 0.065 93.06971 5.174 93.076614 0.058 94.041214 0.899 95.008698 0.175 95.034592 0.143 95.048981 37.749001 95.055336 0.606 95.059944 0.453 95.063011 0.33 95.067436 0.151 95.071228 0.079 96.006348 0.075 97.053383 0.08 99.488106 0.125 100.486084 0.084 102.046326 1.066 103.054108 14.4 103.061111 0.202 103.069839 0.12 105.044617 5.824 106.999901 0.27 107.501114 0.188 107.997871 0.334 108.49334 0.44 108.994431 0.193 109.491272 0.502 111.043968 0.199 116.005157 0.535 116.506325 0.355 117.00312 0.741 117.498802 0.26 118.000046 0.103 118.064926 0.09 118.496658 0.311 119.049248 0.176 121.026634 0.065 121.06459 100.0 121.073196 1.286 121.080589 0.9 121.085052 0.827 121.091179 0.311 121.096916 0.17 121.10289 0.108 121.107849 0.066 126.008812 0.085 138.05481 0.121 138.091339 1.222 END IONS BEGIN IONS TITLE=CCMSLIB00010135415 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135415 SCANS=5691 41.03854 0.401 43.017807 0.355 50.015095 0.221 51.022873 8.068 53.038494 7.266 55.017765 1.497 56.964684 1.215 62.989799 0.247 63.997601 0.698 65.038437 6.198 65.99337 0.153 66.046349 0.192 67.054123 0.322 69.486336 0.401 70.484329 0.164 76.998169 0.842 77.038414 25.709 77.043465 0.204 77.04644 0.414 77.987686 0.146 77.996101 0.22 78.046272 1.521 78.491676 1.143 79.021042 0.179 79.054169 0.329 79.489586 0.261 81.033325 0.62 86.00341 1.972 86.504723 0.234 87.00132 0.686 87.496857 0.386 88.494987 0.133 91.054077 41.155998 91.060074 0.524 91.064316 0.544 91.067154 0.373 91.071426 0.172 93.069748 9.452 93.077232 0.135 94.041214 2.38 95.008873 0.429 95.034592 0.38 95.048981 100.0 95.055336 1.604 95.059944 1.2 95.063011 0.873 95.067436 0.401 95.071228 0.209 96.006485 0.144 97.053383 0.211 102.046326 2.824 103.054115 38.147999 103.061111 0.535 103.069839 0.317 105.044617 15.428 111.043968 0.527 118.064926 0.239 119.049248 0.468 121.064781 6.132 END IONS BEGIN IONS TITLE=CCMSLIB00010135416 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135416 SCANS=5692 76.998589 0.056 77.039062 0.119 79.021049 0.079 86.003128 0.07 91.054169 0.48 93.069717 1.793 95.049072 0.236 99.488106 0.125 100.486084 0.084 103.054077 0.539 106.999901 0.27 107.501114 0.188 107.997871 0.334 108.493332 0.325 108.994362 0.124 109.491287 0.474 116.005142 0.535 116.506386 0.355 117.003136 0.741 118.496964 0.066 121.064606 100.0 121.073181 1.267 121.080597 0.9 121.085075 0.827 121.09127 0.311 121.096809 0.163 121.10289 0.108 138.054886 0.121 138.091354 1.222 END IONS BEGIN IONS TITLE=CCMSLIB00010135417 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135417 SCANS=5693 55.017788 0.074 77.038841 0.17 79.021042 0.087 86.00325 0.179 87.001373 0.111 91.054054 1.424 93.069687 5.541 93.076073 0.062 95.00853 0.188 95.04895 0.674 96.006248 0.081 103.054062 1.887 105.044472 0.125 108.493347 0.472 108.994476 0.207 109.491257 0.537 116.00518 0.492 116.506256 0.302 117.003098 0.535 117.498802 0.278 118.000046 0.111 118.496597 0.333 121.026634 0.07 121.064568 100.0 121.073204 1.377 121.080574 0.946 121.085022 0.84 121.091087 0.32 121.097023 0.182 121.107849 0.07 126.008812 0.091 138.054718 0.097 138.091248 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010135418 PEPMASS=168.066 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=MCE-DRUG NAME=32462-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135418 SCANS=5694 40.987228 0.147 41.038651 2.198 41.988106 0.04 42.033928 0.074 43.017887 0.491 44.979328 0.855 45.987152 0.462 46.994968 1.858 48.002731 0.144 48.990829 0.083 50.015144 0.779 51.022953 24.528 51.02523 0.063 53.038593 2.899 55.01786 3.577 55.934364 0.436 56.942165 0.272 57.934723 0.276 58.932648 0.146 58.997765 0.174 59.930164 0.809 59.998596 0.076 61.010601 1.587 61.927654 0.132 62.018379 1.321 62.989807 5.395 62.993805 0.078 63.98925 0.04 63.993397 0.077 63.997635 0.346 64.014137 0.131 64.98555 0.217 65.038567 3.872 66.046387 0.226 67.054176 8.091 67.056313 0.082 68.997063 1.827 69.009956 0.111 69.998985 0.662 70.499504 0.184 70.957741 0.263 71.929138 0.124 72.93708 2.58 75.022903 0.059 75.935333 0.073 76.031021 0.043 76.499489 0.048 76.932953 0.039 77.008224 0.258 77.032944 0.041 77.035866 0.096 77.038544 42.716999 77.040726 0.674 77.043388 0.102 77.94088 0.043 78.013466 3.433 78.01844 0.069 78.046432 0.151 78.515144 0.212 79.004311 0.123 79.021065 2.487 79.054184 0.546 79.504845 0.042 80.00901 0.245 80.024689 0.093 81.01683 0.191 81.033485 0.249 81.990593 0.083 82.494041 0.093 82.979851 0.08 83.480179 0.059 83.483772 0.371 83.984161 0.09 83.987617 0.228 84.488083 0.053 84.959221 0.102 85.960052 0.09 86.003502 0.042 86.967888 0.051 87.019974 0.157 87.520393 0.058 87.906494 0.465 88.968216 0.155 89.939819 0.041 90.006363 0.277 90.506332 0.078 90.94754 0.602 90.995445 1.002 91.49585 0.18 91.499428 1.057 91.985054 0.798 91.999832 0.437 92.485474 0.582 92.48896 3.398 92.989388 1.017 92.992828 2.797 93.493279 0.553 94.041336 0.635 95.041641 0.158 95.045197 0.188 95.04908 100.0 95.051888 1.228 95.054924 0.706 95.059784 0.539 95.06292 0.345 95.067345 0.166 97.053383 0.051 99.011223 1.541 99.51162 0.438 100.000687 11.755 100.007339 0.133 100.501137 2.16 100.504539 16.271 100.507515 0.047 100.512001 0.17 100.519928 0.152 101.005058 6.174 101.490593 0.043 101.494232 0.382 101.990494 0.083 101.994629 0.101 101.998169 3.291 102.006401 0.086 102.498566 0.689 102.929955 0.312 102.96981 0.333 102.999168 0.18 103.970581 0.205 103.972771 0.039 103.996765 0.132 104.978394 0.043 105.033524 0.209 105.044693 5.374 105.917076 0.183 106.04171 0.062 107.049301 0.042 108.016357 27.424 108.020561 0.044 108.023773 0.286 108.029739 0.255 108.033539 0.219 108.038383 0.076 108.516914 9.112 108.958244 0.096 109.006004 0.465 109.018486 0.136 109.491318 0.048 109.506424 0.108 109.509895 0.979 110.01033 0.398 111.04406 0.039 111.508591 0.296 112.012482 0.308 112.513107 0.041 113.989777 0.185 114.986069 0.377 115.024307 0.166 116.909149 0.155 116.984009 0.176 117.021637 0.81 117.522118 0.17 117.917068 0.169 118.06517 0.17 119.524361 1.69 120.02504 0.305 120.940475 0.299 120.980354 1.034 120.997749 0.081 121.501259 2.117 121.980995 0.136 121.98838 0.177 122.001762 0.307 123.011963 0.04 123.028297 0.096 123.032539 0.088 123.037163 0.166 123.044044 90.694 123.046669 1.015 123.051369 0.305 123.053802 0.093 123.058418 0.112 123.061188 0.053 123.991356 0.752 124.492134 0.074 124.989792 0.091 125.490509 0.136 125.989838 0.461 126.488564 0.126 129.01297 3.237 129.513626 0.702 130.002579 0.144 130.506393 14.973 130.515259 0.239 130.529663 0.119 131.007004 2.623 131.011459 0.049 131.031845 0.081 133.988663 0.081 134.919724 0.341 134.956192 0.87 134.994888 0.127 135.927719 0.356 137.011749 0.26 137.476196 0.277 137.91803 0.053 138.012543 0.055 138.018143 17.235001 138.043121 0.134 138.518814 3.428 138.915634 0.074 138.990784 0.205 139.923141 0.088 140.931366 0.155 142.014572 0.756 142.515152 0.139 144.9879 1.233 145.488861 0.199 145.986023 0.282 146.481628 0.217 146.986572 0.175 147.484924 0.082 148.480286 0.128 148.978683 0.163 149.526199 0.374 149.715027 0.112 149.717453 0.083 150.027664 0.114 150.951248 1.569 151.010529 0.292 151.016144 0.229 151.029724 0.09 151.031815 0.23 151.039032 51.568001 151.046204 0.25 151.048218 0.084 151.061401 0.291 151.067856 0.419 151.084137 0.071 151.998871 0.616 152.967163 0.383 152.999542 0.058 153.938065 0.05 153.959274 0.047 153.992859 0.098 154.946899 0.194 155.022217 0.098 155.954819 0.504 155.991486 0.296 156.490341 0.142 156.989258 0.107 157.952423 0.074 167.953918 0.092 168.961929 1.176 171.960297 0.112 172.958069 0.156 173.522491 0.163 173.524292 0.062 173.526825 0.066 178.946335 1.436 185.964554 0.059 END IONS BEGIN IONS TITLE=CCMSLIB00010135419 PEPMASS=168.066 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=MCE-DRUG NAME=32462-30-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135419 SCANS=5695 40.987206 0.285 41.038563 0.477 43.017807 0.37 44.979286 1.658 45.987129 0.895 46.994919 3.602 48.002731 0.279 48.990807 0.161 51.022842 1.236 53.038479 2.03 55.017735 1.259 55.934311 0.846 56.942123 0.527 57.934677 0.536 58.997734 0.337 59.93008 1.57 61.010506 2.934 61.927654 0.256 62.01833 2.561 62.98975 10.461 62.993805 0.151 63.993526 0.15 63.997604 0.672 64.014053 0.255 64.98555 0.421 65.038399 1.392 67.054062 5.876 68.996887 1.081 69.009956 0.216 69.998917 1.283 70.957687 0.511 71.92907 0.24 72.936928 1.978 77.008209 0.499 77.038399 6.1 78.013336 6.658 78.01844 0.133 78.515213 0.265 79.004311 0.239 79.021034 4.822 79.053993 0.381 80.00901 0.476 80.024689 0.181 81.016792 0.371 81.990593 0.16 82.493965 0.18 82.979836 0.155 83.48378 0.719 83.987595 0.443 84.959137 0.197 87.019974 0.304 88.968216 0.301 90.006424 0.538 90.947479 1.167 90.995422 1.942 91.499458 2.05 91.985008 1.547 91.999893 0.356 92.488922 6.589 92.992783 5.424 93.493271 0.541 94.041351 0.153 95.041092 0.307 95.04895 77.969002 95.055374 1.369 95.059898 1.045 95.06292 0.67 95.067345 0.322 99.011261 2.988 99.512383 0.265 100.000664 22.794001 100.007339 0.257 100.504463 31.552 100.512001 0.33 100.519928 0.296 101.005157 4.446 101.494217 0.741 101.990494 0.162 101.998131 6.382 102.006401 0.167 102.498619 0.678 102.969818 0.646 103.996765 0.255 105.044586 6.289 108.016342 53.18 108.023773 0.554 108.029739 0.495 108.033539 0.425 108.038383 0.148 108.516998 7.004 108.958244 0.185 109.005981 0.902 109.018486 0.264 109.509872 1.898 110.010712 0.201 111.508591 0.574 112.012459 0.598 113.989777 0.359 114.986038 0.731 115.024307 0.321 116.909157 0.3 116.984009 0.342 117.021629 1.571 117.522293 0.264 119.524361 3.277 120.025093 0.591 120.940239 0.334 120.980354 2.006 120.997749 0.157 121.501266 4.105 121.980507 0.184 121.98838 0.343 122.001915 0.594 123.043968 29.566 123.051773 0.591 123.991341 1.459 124.492134 0.143 124.989792 0.176 125.490509 0.264 125.989838 0.894 126.488564 0.245 129.01297 6.278 129.513626 1.362 130.002579 0.278 130.506393 29.035 130.515259 0.464 130.529663 0.231 131.007126 5.086 131.031845 0.158 133.988663 0.157 134.919724 0.662 134.956192 1.687 134.994888 0.246 137.01178 0.503 137.476196 0.538 138.018143 33.422001 138.043121 0.261 138.518875 6.648 138.990784 0.397 139.922775 0.171 140.931412 0.3 142.014572 1.465 142.515152 0.269 144.9879 2.391 145.488861 0.385 145.986023 0.546 146.481628 0.421 146.986572 0.34 147.484924 0.159 148.480286 0.248 148.978683 0.316 149.526199 0.725 149.718491 0.148 150.027664 0.221 150.951263 3.043 151.010529 0.566 151.016144 0.445 151.039001 100.0 151.061401 0.564 151.067856 0.812 151.084137 0.137 151.998886 1.194 152.967163 0.742 153.992859 0.191 154.946899 0.376 155.022217 0.189 155.954865 0.977 155.991486 0.573 156.490341 0.275 156.989258 0.207 157.952423 0.144 168.961945 2.28 171.960297 0.216 172.958069 0.303 178.946335 2.786 END IONS BEGIN IONS TITLE=CCMSLIB00010135420 PEPMASS=168.066 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=MCE-DRUG NAME=32462-30-9 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135420 SCANS=5696 40.987206 0.365 41.038563 0.612 43.017807 0.474 44.97929 2.127 45.987129 1.148 46.994923 4.62 48.002682 0.273 48.990807 0.206 51.022842 1.586 53.038479 2.603 55.017735 1.615 55.934311 1.085 56.942123 0.676 57.934677 0.687 58.997734 0.432 59.93008 2.013 61.010517 3.763 61.927654 0.328 62.018322 3.284 62.989761 13.417 63.993526 0.193 63.997597 0.861 64.014091 0.327 64.985558 0.539 65.038399 1.786 67.054062 7.536 68.996887 1.387 69.009857 0.277 69.998917 1.646 70.957687 0.655 71.92907 0.308 72.936928 2.537 77.008209 0.641 77.038399 7.823 78.01403 3.155 78.515213 0.34 79.004311 0.306 79.021042 3.862 79.053993 0.489 81.990593 0.206 82.493965 0.231 82.979836 0.199 83.48378 0.922 83.987595 0.568 84.959137 0.253 87.019974 0.39 88.968216 0.386 90.947479 1.496 90.995422 2.491 91.499321 2.629 91.985008 1.984 91.999893 0.457 92.488922 8.451 92.992783 6.957 93.493271 0.694 94.041351 0.196 95.041092 0.394 95.04895 100.0 95.055374 1.755 95.059921 1.34 95.06292 0.859 95.067345 0.413 99.011528 0.3 100.000664 29.235001 100.007339 0.33 100.50444 40.466999 100.511795 0.423 100.519928 0.379 101.00515 5.703 101.494217 0.95 101.990494 0.207 101.998131 8.185 102.006401 0.214 102.498619 0.87 102.969818 0.828 103.996765 0.327 105.044586 8.066 108.016342 3.158 108.517212 0.39 108.958244 0.238 109.005981 1.156 109.50985 2.434 110.010811 0.257 111.508591 0.736 112.012489 0.767 116.909157 0.385 120.940239 0.429 120.980354 2.573 121.980507 0.236 121.98838 0.44 123.043961 9.148 133.988663 0.201 134.919769 0.849 134.956055 0.494 137.011688 0.646 138.990784 0.509 139.922775 0.219 140.931412 0.384 150.951157 0.695 151.998886 1.532 155.95488 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010135421 PEPMASS=168.066 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=MCE-DRUG NAME=32462-30-9 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135421 SCANS=5697 48.002747 0.2 61.010502 1.189 62.018356 0.742 62.989769 2.906 78.013222 6.658 79.021049 3.759 80.009087 0.476 81.016853 0.353 90.006447 0.538 91.499794 0.38 95.049019 1.051 99.0112 2.988 99.512192 0.265 100.504646 1.014 108.016342 27.563 108.023788 0.248 108.033173 0.208 108.51696 3.908 113.989861 0.359 114.986038 0.731 116.984009 0.342 117.021515 0.518 119.524361 0.895 120.997749 0.157 121.501183 4.105 122.001907 0.594 123.043968 11.975 123.051918 0.182 123.991425 0.614 125.490654 0.227 125.989685 0.894 129.012924 6.278 129.513626 1.362 130.002686 0.278 130.506378 29.035 130.515381 0.415 130.529663 0.231 131.007126 5.086 134.956223 1.687 137.011597 0.168 137.476089 0.538 138.018127 33.422001 138.043121 0.261 138.518829 6.648 142.014557 0.436 142.514816 0.18 144.987869 2.391 145.488861 0.385 145.986023 0.546 146.481567 0.173 146.986572 0.34 147.484924 0.159 148.480286 0.248 148.978683 0.316 149.526215 0.455 150.951279 2.06 151.01062 0.566 151.016068 0.445 151.038971 100.0 151.061066 0.564 151.067886 0.812 152.967239 0.395 153.992859 0.191 154.946884 0.376 155.954575 0.437 155.991486 0.573 156.490341 0.275 156.989258 0.207 168.961807 0.601 172.958099 0.301 178.946335 2.786 END IONS BEGIN IONS TITLE=CCMSLIB00010135422 PEPMASS=168.066 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=MCE-DRUG NAME=32462-30-9 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135422 SCANS=5698 44.979263 0.161 46.99485 0.335 48.002754 0.347 61.010487 2.217 62.018322 1.541 62.989712 5.101 62.993805 0.188 63.997646 0.184 64.014 0.247 64.985542 0.29 69.010056 0.259 78.013176 7.259 78.01844 0.166 79.021027 5.998 80.008934 0.563 80.024689 0.225 81.016739 0.462 90.006401 0.66 91.499855 0.473 95.048973 4.69 95.059738 0.197 99.011406 1.125 99.512672 0.212 100.000641 0.405 100.504631 4.336 100.512436 0.198 101.005226 0.375 108.016342 66.149002 108.023766 0.689 108.029739 0.616 108.033714 0.529 108.038383 0.184 108.517006 8.713 109.018486 0.328 109.509911 1.355 110.01059 0.193 112.012375 0.254 113.989601 0.213 115.024307 0.399 117.021667 1.954 117.522293 0.328 119.524361 4.077 120.025093 0.736 121.501724 0.917 122.001938 0.242 123.043976 36.776001 123.051727 0.735 123.991302 1.815 124.492134 0.178 124.989792 0.219 125.490379 0.328 125.99012 0.582 126.488564 0.305 129.013687 0.52 129.51358 0.175 130.002441 0.302 130.506393 34.173 130.515152 0.577 131.007126 5.669 131.031845 0.197 134.919571 0.24 134.956192 1.407 134.994888 0.306 137.011963 0.52 137.476547 0.208 138.018188 17.459999 138.518982 3.401 142.014572 1.823 142.515366 0.334 144.988022 0.954 146.481644 0.524 149.526184 0.902 149.718491 0.184 150.027664 0.275 150.951279 3.785 151.010437 0.621 151.01622 0.552 151.039047 100.0 151.061951 0.434 151.067825 0.768 151.084137 0.171 152.967117 0.923 154.946915 0.407 155.022217 0.235 155.955002 1.215 157.952423 0.179 168.96199 2.836 171.960297 0.269 172.958054 0.377 178.946335 1.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135425 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135425 SCANS=5701 48.469944 1.655 55.054176 16.472 67.054153 2.94 70.065071 1.494 83.049049 11.113 149.707596 1.525 149.711288 2.96 149.712601 1.691 149.7155 17.204 149.718353 8.934 149.721283 2.818 149.725143 1.465 161.070938 6.581 173.515259 4.439 173.522125 6.015 173.52533 7.342 173.526794 3.128 189.11496 10.31 228.100891 2.958 228.114487 3.855 230.129013 1.862 240.100861 1.558 241.108551 3.548 253.108658 2.67 254.068146 1.715 254.116211 1.611 255.087906 5.378 256.095856 6.322 268.096069 1.969 268.119537 1.921 269.103577 12.167 270.111389 4.072 271.120239 12.625 279.124359 2.151 281.103851 4.053 281.140228 8.258 282.099182 4.16 283.119354 6.773 293.139557 3.712 294.098724 2.103 295.118927 5.344 296.115387 9.873 297.124084 19.1 297.134644 1.943 298.130585 19.025999 305.139679 1.512 307.11908 4.131 307.155212 1.557 308.114563 5.637 309.134125 4.432 310.130035 3.014 310.135681 8.089 322.130249 7.328 323.150085 4.343 324.146057 7.565 324.182678 4.166 325.166687 27.636 336.146118 5.262 352.138428 3.584 352.177246 7.557 353.160828 4.72 354.192413 2.625 364.176514 2.64 365.197723 4.253 367.176666 7.349 380.172974 4.635 381.18219 5.986 382.188416 34.310001 391.17627 2.068 392.1716 1.774 398.207886 4.725 406.187225 2.052 407.208649 6.488 408.203369 4.749 408.239929 3.76 436.2341 80.293999 453.260712 100.0 536.333008 9.418 553.360352 58.778 END IONS BEGIN IONS TITLE=CCMSLIB00010135426 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135426 SCANS=5702 55.054024 10.981 83.048981 11.113 161.070847 5.899 173.515259 4.439 173.524933 6.806 189.114975 10.31 228.114487 3.855 256.096527 4.822 269.103607 6.961 270.111572 4.072 271.120758 12.625 281.140747 5.499 283.119385 6.773 293.139008 3.712 295.118042 4.234 296.117126 6.939 297.124573 19.1 298.13092 19.025999 309.133423 4.432 310.135681 8.089 322.130432 7.328 323.149872 4.343 324.146393 7.565 324.183838 4.166 325.166931 27.636 336.146759 5.262 352.138428 3.584 352.177917 7.557 353.160675 4.72 365.19812 4.253 367.176758 7.349 380.173828 4.635 381.183136 5.986 382.188721 34.310001 398.208771 4.725 407.209564 6.488 408.203857 4.749 436.234344 61.758999 453.260712 100.0 536.332886 9.418 553.360352 58.778 END IONS BEGIN IONS TITLE=CCMSLIB00010135427 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135427 SCANS=5703 55.054024 32.004002 83.048981 32.389999 161.070847 17.193001 173.515259 12.937 189.114975 30.051001 228.114487 11.236 256.096527 14.055 269.103607 20.290001 270.111572 11.868 271.120758 36.798 281.140747 16.027 283.119385 19.74 293.139008 10.818 295.118042 12.34 296.117126 20.225 297.124573 55.669998 298.13092 55.452999 309.133423 12.918 310.135681 23.575001 322.130432 21.358 323.149872 12.658 324.146393 22.049 324.183838 12.141 325.166931 80.550003 336.146759 15.338 352.138428 10.445 352.177917 22.025 353.160675 13.758 365.19812 12.395 367.176758 21.42 380.173828 13.509 381.183136 17.447001 382.188721 100.0 398.208771 13.771 407.209564 18.910999 408.203857 13.843 436.235535 60.523998 END IONS BEGIN IONS TITLE=CCMSLIB00010135428 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135428 SCANS=5704 173.524933 6.806 436.234009 61.758999 453.260681 100.0 536.332886 9.418 553.359192 13.845 END IONS BEGIN IONS TITLE=CCMSLIB00010135429 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gilteritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135429 SCANS=5705 436.233826 8.882 453.260803 53.951 553.360596 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135430 PEPMASS=580.211 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=MCE-DRUG NAME=867331-82-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 INCHI=InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) INCHIAUX=JMGXJHWTVBGOKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135430 SCANS=5706 41.026043 1.679 41.038628 0.524 42.033871 0.621 44.049522 1.976 51.022923 2.47 53.038597 0.413 54.03381 0.68 55.041607 0.213 55.054184 9.879 56.049427 35.667 56.052444 0.395 58.064945 0.733 68.049408 0.35 69.069725 2.435 70.064919 30.347 70.069336 0.599 70.071823 0.515 71.072746 18.615 71.077164 0.447 72.080574 5.435 77.038498 1.049 82.064911 0.43 84.080566 51.612999 84.086105 1.003 84.089638 0.772 95.048988 2.319 96.080658 3.707 98.090469 0.163 98.092552 0.429 98.096291 100.0 98.099312 1.175 98.102951 1.207 98.107834 1.099 98.111153 0.816 105.033318 12.877 105.044647 0.417 106.065262 0.35 149.708542 0.178 149.711411 0.348 149.714218 1.576 149.718307 0.768 149.721039 0.372 149.723923 0.206 173.521713 0.72 173.525467 0.806 173.529419 0.594 190.122986 0.406 481.107391 0.365 509.13916 0.642 580.210327 8.332 END IONS BEGIN IONS TITLE=CCMSLIB00010135431 PEPMASS=580.211 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=MCE-DRUG NAME=867331-82-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 INCHI=InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) INCHIAUX=JMGXJHWTVBGOKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135431 SCANS=5707 55.054085 4.879 56.049339 17.601999 56.052444 0.41 58.064945 0.76 69.069649 2.526 70.064911 31.483999 70.069336 0.621 70.071823 0.535 71.072746 19.312 71.077164 0.464 72.080574 5.639 82.064911 0.446 84.080566 53.546001 84.086105 1.04 84.089638 0.801 95.048889 2.212 96.080574 1.846 98.096207 100.0 98.10289 1.252 98.107834 1.141 98.111153 0.847 105.033302 13.359 106.065262 0.363 149.713806 0.983 173.521393 0.747 173.525055 0.837 173.529419 0.617 190.122986 0.421 481.107391 0.378 509.13916 0.666 580.210327 8.645 END IONS BEGIN IONS TITLE=CCMSLIB00010135432 PEPMASS=580.211 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=MCE-DRUG NAME=867331-82-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 INCHI=InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) INCHIAUX=JMGXJHWTVBGOKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135432 SCANS=5708 55.054085 7.813 56.049332 28.186001 56.052444 0.656 58.064945 1.197 69.069641 4.045 70.064903 50.414001 70.069336 0.994 70.071823 0.856 71.072731 29.799999 72.080566 5.05 84.080551 50.160999 84.086121 0.995 84.089333 0.581 95.04892 3.542 96.08062 2.956 98.096199 100.0 98.102898 1.223 105.033295 21.391001 106.065262 0.581 173.525055 1.34 END IONS BEGIN IONS TITLE=CCMSLIB00010135433 PEPMASS=580.211 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=MCE-DRUG NAME=867331-82-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 INCHI=InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) INCHIAUX=JMGXJHWTVBGOKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135433 SCANS=5709 84.080223 16.374001 98.09584 52.66 149.713806 11.376 173.529419 7.133 580.210327 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135434 PEPMASS=580.211 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=MCE-DRUG NAME=867331-82-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 INCHI=InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) INCHIAUX=JMGXJHWTVBGOKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135434 SCANS=5710 55.054089 2.868 56.049355 10.466 58.064949 0.76 69.069656 1.928 70.064919 17.806999 71.072762 19.312 71.077164 0.464 72.080574 5.639 82.064911 0.446 84.080589 53.546001 84.086098 1.04 84.089775 0.801 95.048729 0.387 96.080513 1.581 98.09623 100.0 98.10289 1.252 98.107834 1.141 98.111153 0.847 105.033333 4.395 173.521393 0.747 190.122986 0.421 481.107391 0.378 509.13916 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010135435 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135435 SCANS=5711 41.038673 1.298 42.033886 5.118 44.049526 3.365 46.065125 3.716 55.017872 4.586 56.049553 1.082 58.06509 11.582 68.049454 3.079 70.065056 11.415 71.036507 1.54 72.044388 1.223 84.04435 2.28 86.059944 18.319 98.059982 100.0 124.039268 1.373 126.054932 13.966 139.026428 1.104 145.064789 1.503 147.043961 0.884 149.713516 2.415 149.716446 8.518 152.062027 1.999 153.069855 1.686 154.049835 65.011002 158.072922 1.04 159.080582 0.853 163.054276 2.189 168.029297 1.705 171.076614 1.131 172.060486 1.985 173.059998 1.158 173.096344 4.905 173.515854 2.673 173.520264 2.914 173.521973 2.0 173.524414 3.689 173.528503 3.072 173.533859 1.944 174.067612 0.918 185.096283 0.982 187.075745 3.985 188.083344 7.476 189.091248 1.78 194.044891 1.082 195.080444 4.589 201.054947 1.327 201.091278 13.962 207.081009 1.036 211.075562 3.607 213.091278 3.12 223.075912 5.591 225.091202 1.53 226.062897 12.7 235.075638 2.28 236.047287 1.4 239.070602 4.523 241.086334 16.85 242.057831 4.463 243.065704 1.23 247.075607 1.453 250.06279 0.991 251.070923 5.077 252.042023 8.613 254.0578 4.523 257.081146 4.963 263.070557 2.236 267.065765 11.465 269.081482 11.371 275.070618 0.915 278.058807 3.478 285.074951 1.946 291.066467 2.703 293.081268 1.056 296.128479 1.084 306.052521 1.225 319.060699 1.385 321.076324 4.077 334.047485 2.302 337.071014 4.116 349.070923 1.658 392.11322 1.818 410.124237 34.570999 427.151062 9.064 428.135132 6.635 445.161865 8.239 END IONS BEGIN IONS TITLE=CCMSLIB00010135436 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135436 SCANS=5712 46.065033 3.091 58.065018 11.582 70.064934 7.851 84.04438 1.985 86.059875 18.319 98.059914 100.0 126.054985 9.23 154.049744 15.711 173.096558 4.905 173.515854 2.673 173.519958 2.914 173.524887 3.689 173.528503 3.072 173.533859 1.944 187.076004 3.729 188.083359 7.476 195.080093 1.965 201.091522 11.056 211.075516 2.719 213.09108 2.09 223.076431 4.494 226.0634 6.658 235.075745 2.28 239.070618 4.046 241.086533 16.85 242.058151 3.984 251.071365 5.077 252.042206 4.803 254.058594 2.786 257.081421 3.753 263.071014 2.236 267.066132 11.465 269.081726 11.371 278.059753 3.478 285.074951 1.946 291.066925 2.703 334.047516 2.302 410.124725 34.365002 427.151398 9.064 428.135284 6.635 445.161865 8.239 END IONS BEGIN IONS TITLE=CCMSLIB00010135437 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135437 SCANS=5713 46.065033 3.091 58.065018 11.582 70.064934 7.851 84.04438 1.985 86.059875 18.319 98.059914 100.0 126.054985 9.23 154.04982 15.711 173.096558 4.905 173.515854 2.673 173.520401 2.698 173.533859 1.944 187.076004 3.729 188.083359 7.476 195.080093 1.965 201.091522 11.056 211.075516 2.719 213.09108 2.09 223.076431 4.494 226.0634 6.658 235.075745 2.28 239.070618 4.046 241.086533 16.85 242.058151 3.984 251.071365 5.077 252.042206 4.803 254.058594 2.786 257.081421 3.753 263.071014 2.236 267.066132 11.465 269.081726 11.371 278.059753 3.478 285.074951 1.946 291.066925 2.703 334.047516 2.302 END IONS BEGIN IONS TITLE=CCMSLIB00010135438 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135438 SCANS=5714 154.050125 14.522 173.524567 14.892 173.528503 12.402 410.125244 100.0 427.151733 36.591999 428.135956 26.785999 445.161865 33.263 END IONS BEGIN IONS TITLE=CCMSLIB00010135439 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135439 SCANS=5715 154.0495 30.165001 173.519547 8.481 173.525208 10.49 410.124329 100.0 427.150848 15.507 428.13443 15.005 END IONS BEGIN IONS TITLE=CCMSLIB00010135440 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135440 SCANS=5716 46.065033 3.091 58.065018 11.582 70.064934 7.851 84.04438 1.985 86.059875 18.319 98.059921 100.0 126.054985 9.23 154.04982 15.711 173.096558 4.905 173.515854 2.673 173.533859 1.944 187.076004 3.729 188.083359 7.476 195.080093 1.965 201.091522 11.056 211.075516 2.719 213.09108 2.09 223.076431 4.494 226.0634 6.658 235.075745 2.28 239.070618 4.046 241.086533 16.85 242.058151 3.984 251.071365 5.077 252.042206 4.803 254.058594 2.786 257.081421 3.753 263.071014 2.236 267.066132 11.465 269.081726 11.371 278.059753 3.478 285.074951 1.946 291.066925 2.703 334.047516 2.302 END IONS BEGIN IONS TITLE=CCMSLIB00010135441 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135441 SCANS=5717 154.050125 14.522 173.528503 12.402 410.125244 100.0 427.151733 36.591999 428.135956 26.785999 445.161865 33.263 END IONS BEGIN IONS TITLE=CCMSLIB00010135442 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010135442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135442 SCANS=5718 154.0495 30.165001 173.519547 8.481 410.124146 100.0 427.150848 15.507 428.13443 15.005 END IONS BEGIN IONS TITLE=CCMSLIB00010135443 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135443 SCANS=5719 41.038651 3.531 42.033901 27.884001 50.015152 0.619 51.022972 6.187 52.030788 3.557 53.038597 65.794998 54.033894 0.364 55.017876 0.563 65.038574 5.725 66.046417 0.599 67.041641 0.604 67.054192 11.096 68.049454 0.514 77.038574 0.664 78.033829 1.998 79.01783 2.25 79.041641 1.516 81.033455 1.181 92.049461 1.027 93.057335 4.372 94.065125 22.533001 95.049156 1.487 96.044418 2.83 107.03653 0.371 110.060028 1.345 122.059975 100.0 122.06295 1.17 122.065163 0.781 122.069008 0.958 173.517975 0.895 173.526123 1.3 173.530624 0.875 526.258911 2.898 END IONS BEGIN IONS TITLE=CCMSLIB00010135444 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135444 SCANS=5720 53.038479 12.16 67.054062 4.171 93.057373 1.213 94.064957 9.678 96.044685 1.088 122.059937 100.0 122.069008 1.655 173.517975 1.547 173.526123 2.246 173.530624 1.512 526.258911 5.009 END IONS BEGIN IONS TITLE=CCMSLIB00010135445 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135445 SCANS=5721 53.038471 15.761 67.054031 5.406 93.057373 1.572 94.064941 12.544 96.044685 1.41 122.059937 100.0 122.068741 2.03 173.5271 2.832 173.529984 1.959 END IONS BEGIN IONS TITLE=CCMSLIB00010135446 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135446 SCANS=5722 122.059967 100.0 173.517975 6.556 173.531479 4.766 526.258911 21.229 END IONS BEGIN IONS TITLE=CCMSLIB00010135447 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135447 SCANS=5723 53.038486 4.217 67.054138 1.512 94.06498 3.672 122.059921 100.0 122.069252 1.655 173.525162 2.246 END IONS BEGIN IONS TITLE=CCMSLIB00010135448 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135448 SCANS=5724 53.038425 12.067 94.064896 13.99 122.059914 100.0 173.5271 10.344 END IONS BEGIN IONS TITLE=CCMSLIB00010135449 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135449 SCANS=5725 122.059952 100.0 173.517975 19.882999 526.259155 21.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010135450 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Selpercatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135450 SCANS=5726 53.038586 4.088 122.05986 100.0 122.070236 3.854 173.524551 8.601 END IONS BEGIN IONS TITLE=CCMSLIB00010135451 PEPMASS=174.076 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=MCE-DRUG NAME=Oxaceprol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135451 SCANS=5727 41.038643 7.438 42.033897 0.29 43.017883 14.076 43.019932 0.27 43.041786 0.118 57.057392 0.132 58.065109 13.117 68.049408 39.105 68.052582 0.947 68.055717 0.632 68.057785 0.413 69.033508 0.156 86.056892 0.23 86.060005 100.0 86.062508 1.595 86.065498 1.099 86.069122 0.678 86.072006 0.516 89.038582 0.24 90.046562 0.144 91.912575 0.13 114.054977 1.71 115.054253 0.295 117.057274 0.422 128.067871 0.11 128.070618 35.122002 128.079849 0.476 128.093033 0.261 132.065567 30.745001 132.067886 0.2 132.071564 0.237 132.075272 0.487 132.080811 0.634 149.716049 0.359 156.065689 6.011 174.076462 14.297 174.127991 1.621 END IONS BEGIN IONS TITLE=CCMSLIB00010135452 PEPMASS=174.076 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=MCE-DRUG NAME=Oxaceprol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135452 SCANS=5728 41.038528 4.434 43.017799 15.684 43.019932 0.572 58.064972 14.576 68.049286 80.028999 68.053482 2.007 68.055717 1.339 68.057785 0.875 86.059891 100.0 86.065636 2.328 86.069122 1.436 86.072006 1.092 114.054924 1.96 128.070618 74.408997 128.079849 1.008 128.093033 0.553 132.065552 65.135002 132.075272 1.032 156.065689 12.735 174.076462 30.289 174.127991 3.434 END IONS BEGIN IONS TITLE=CCMSLIB00010135453 PEPMASS=174.076 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=MCE-DRUG NAME=Oxaceprol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135453 SCANS=5729 41.038528 4.649 43.017784 16.443001 43.019932 0.6 58.064972 15.281 68.049278 83.899002 68.053482 2.104 68.055717 1.404 68.057785 0.917 86.059837 100.0 86.065575 2.098 86.069244 1.346 86.072098 1.07 132.065414 1.489 END IONS BEGIN IONS TITLE=CCMSLIB00010135454 PEPMASS=174.076 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=MCE-DRUG NAME=Oxaceprol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135454 SCANS=5730 43.01812 1.245 68.049583 3.803 86.060104 89.144997 114.055084 1.874 128.07077 100.0 128.093033 0.743 132.065704 74.473 156.06575 17.115 174.076477 40.705002 174.127991 4.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135455 PEPMASS=174.076 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=MCE-DRUG NAME=Oxaceprol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135455 SCANS=5731 43.017776 2.065 68.049248 5.871 86.059792 100.0 86.065681 2.328 86.069008 1.436 86.071922 1.092 114.05481 1.96 128.070419 57.437 128.079849 1.008 132.06543 65.135002 132.075272 1.032 156.065552 6.016 174.076416 11.615 174.128006 2.803 END IONS BEGIN IONS TITLE=CCMSLIB00010135456 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135456 SCANS=5732 45.98727 0.05 46.995064 0.126 50.015198 0.032 51.023026 0.105 53.769772 0.073 53.773037 0.099 54.010059 0.03 55.01796 0.034 55.934452 0.077 56.005825 0.024 56.942265 0.052 56.964806 0.069 57.013577 17.427 57.015728 0.077 57.018131 0.024 57.069904 0.027 59.029236 5.08 61.007378 0.06 61.010654 0.222 62.015182 0.439 62.01849 0.437 63.01791 0.047 63.02298 7.935 65.038643 0.134 71.929298 0.021 72.937119 0.109 73.937592 0.039 78.046455 0.043 79.021225 0.156 80.024612 0.034 81.01358 0.624 82.021446 0.024 83.025223 0.062 83.029213 35.943001 83.031464 0.648 83.034203 0.068 83.037132 0.031 89.038666 3.058 89.041122 0.05 90.947563 0.045 91.054337 0.082 103.977722 0.029 107.029366 0.117 108.037239 0.064 109.009445 0.023 109.019356 0.023 109.022972 0.03 109.027122 0.352 109.032166 0.051 109.035416 0.297 109.037552 0.119 109.040436 0.461 109.04483 100.0 109.04789 1.951 109.051926 1.316 109.055336 0.072 109.058144 0.876 109.06208 0.756 109.065048 0.025 109.067322 0.333 109.072334 0.137 109.0774 0.121 109.081467 0.024 114.016869 0.03 118.924957 0.051 119.001213 0.221 119.049324 0.042 119.933022 0.023 121.988358 0.032 123.024246 0.024 131.001663 0.036 133.044907 0.198 133.948395 0.049 134.948822 0.028 134.951721 0.023 134.956223 0.086 135.956436 0.038 135.959518 0.027 137.01181 0.404 139.054398 0.025 146.05278 0.048 146.996201 0.279 147.060638 0.026 149.715134 0.101 149.717361 0.073 150.07196 0.062 150.951096 0.043 151.959106 0.03 152.062317 0.064 155.022446 0.041 159.060699 0.379 161.943817 0.056 165.006912 0.454 165.070175 0.067 167.085831 0.044 168.03717 0.032 170.052979 0.096 171.060654 0.079 172.068573 0.091 173.076431 0.036 173.521713 0.037 173.52446 0.06 176.062622 0.031 177.070282 0.058 185.076569 0.045 187.092072 0.567 194.052826 0.048 195.06044 0.033 195.080811 0.035 196.068588 0.3 197.076614 0.2 215.023941 0.105 215.038467 0.275 215.048279 0.241 215.087158 44.108002 215.125748 0.194 215.135971 0.31 215.149994 0.103 215.163513 0.074 223.944199 0.114 224.628784 0.047 224.911926 0.091 224.946716 0.236 225.010681 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010135457 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135457 SCANS=5733 46.994995 0.07 53.769772 0.087 53.773037 0.117 56.964756 0.081 57.013744 0.09 59.029118 0.122 61.010582 0.171 62.018368 0.195 63.022694 0.085 79.02121 0.063 83.02906 2.34 89.03846 0.246 90.947426 0.053 107.029488 0.094 108.037262 0.056 109.027039 0.416 109.035172 0.351 109.04467 100.0 109.052399 1.556 109.058083 1.036 109.062042 0.893 109.067322 0.394 109.072121 0.162 109.077301 0.144 137.011826 0.288 150.072083 0.073 159.061386 0.074 161.944092 0.066 165.006927 0.196 173.524384 0.063 187.092102 0.515 197.076843 0.09 215.023941 0.124 215.038467 0.325 215.048279 0.284 215.087158 52.151001 215.125748 0.229 215.135971 0.366 215.149994 0.122 215.163513 0.087 223.944199 0.134 224.628784 0.056 224.911926 0.108 224.946716 0.28 225.010696 0.344 END IONS BEGIN IONS TITLE=CCMSLIB00010135458 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135458 SCANS=5734 46.994995 0.07 56.964756 0.081 57.013744 0.09 59.029118 0.122 61.010593 0.171 62.018387 0.195 63.022694 0.085 79.021088 0.058 83.02906 2.34 89.03846 0.246 90.947426 0.053 107.029488 0.094 108.037262 0.056 109.027039 0.416 109.044701 100.0 109.052002 1.556 109.058167 0.933 109.062202 0.893 109.067429 0.394 109.072113 0.162 109.077332 0.144 137.011826 0.288 150.072083 0.073 159.061386 0.074 173.524384 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010135459 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135459 SCANS=5735 53.769772 0.166 53.773083 0.224 62.018463 0.11 79.021324 0.121 109.035057 0.287 109.04464 74.591003 109.052597 1.133 109.05806 0.965 109.061882 0.704 109.067291 0.276 109.072052 0.166 165.006683 0.201 187.09198 0.729 197.076447 0.126 215.023941 0.238 215.0383 0.623 215.048279 0.545 215.087097 100.0 215.125687 0.44 215.135941 0.702 215.149994 0.234 215.163513 0.167 223.944153 0.258 224.628784 0.107 224.911774 0.206 224.946579 0.536 225.010696 0.66 END IONS BEGIN IONS TITLE=CCMSLIB00010135460 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135460 SCANS=5736 53.772953 0.093 61.010563 0.139 62.018314 0.252 109.035225 0.523 109.04464 100.0 109.052963 1.293 109.058022 1.545 109.061897 0.938 109.067169 0.352 109.072166 0.216 109.077248 0.127 161.944092 0.098 165.007065 0.293 187.092194 0.768 197.077133 0.135 215.038757 0.289 215.048279 0.239 215.08725 44.603001 215.125824 0.251 215.136017 0.321 223.94426 0.127 224.912125 0.116 224.946899 0.288 225.010681 0.269 END IONS BEGIN IONS TITLE=CCMSLIB00010135461 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135461 SCANS=5737 44.049477 7.173 44.051758 0.204 45.033504 0.491 52.018227 0.438 55.017883 0.14 61.007271 0.144 62.015121 2.152 62.059963 49.833 62.063408 0.866 62.065781 0.568 63.022938 15.042 64.018181 1.468 80.049492 0.145 81.03347 0.237 90.033821 12.975 91.01783 0.514 106.028702 0.087 108.044388 0.301 109.028358 0.931 115.05426 0.26 118.028732 5.094 128.05011 0.178 130.06514 0.269 136.039352 1.077 140.049515 2.135 142.065369 0.251 146.016876 0.157 146.020309 0.101 146.023636 100.0 146.026672 0.416 146.028763 0.545 146.03479 4.689 146.050888 0.693 146.059509 0.749 149.713791 0.462 149.716217 0.567 149.718719 0.139 157.076111 3.088 173.517197 0.183 173.520554 0.247 173.522888 0.287 173.525864 0.302 173.528458 0.239 188.070694 8.516 302.092682 4.684 344.09201 0.174 344.139404 19.419001 362.149353 0.897 END IONS BEGIN IONS TITLE=CCMSLIB00010135462 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135462 SCANS=5738 44.049477 7.173 44.051758 0.204 45.033504 0.491 62.059963 49.833 62.063408 0.866 62.065781 0.568 63.022854 0.625 90.033669 2.483 109.028275 0.931 115.05426 0.26 118.028625 2.488 128.05011 0.178 130.06514 0.269 136.039337 1.077 140.049515 2.135 142.065369 0.251 146.023621 100.0 146.034653 4.689 146.050888 0.693 146.059509 0.749 157.076157 3.088 173.517197 0.183 173.519897 0.247 173.522263 0.255 173.526062 0.302 173.528458 0.239 188.070694 8.516 302.092651 3.789 344.09201 0.174 344.139404 19.419001 362.149353 0.897 END IONS BEGIN IONS TITLE=CCMSLIB00010135463 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135463 SCANS=5739 44.049419 7.173 44.051647 0.204 45.033447 0.491 62.059879 13.169 62.063587 0.278 62.065639 0.219 63.022854 0.625 90.033669 2.483 109.028275 0.931 115.05426 0.26 118.028625 2.488 128.05011 0.178 130.06514 0.269 136.039337 1.077 140.049515 2.135 142.065369 0.251 146.023621 100.0 146.034668 4.689 146.051056 0.693 146.059509 0.749 157.076141 3.088 173.519897 0.247 173.522263 0.255 END IONS BEGIN IONS TITLE=CCMSLIB00010135464 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135464 SCANS=5740 44.049515 13.833 44.051888 0.35 45.033539 0.944 62.059975 100.0 62.063396 1.737 62.065853 1.139 146.023636 28.454 173.526062 0.605 173.528458 0.48 188.070679 12.379 302.092621 2.544 344.09201 0.349 344.139404 38.967999 362.149139 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010135465 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135465 SCANS=5741 44.0495 14.876 45.033535 0.889 62.059978 100.0 62.063328 1.333 62.065754 1.197 146.023621 80.711998 146.034485 1.419 146.0504 0.619 157.076233 0.863 173.517197 0.471 188.070724 21.926001 302.092651 9.755 344.139374 30.639 362.149475 2.309 END IONS BEGIN IONS TITLE=CCMSLIB00010135466 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135466 SCANS=5742 44.049419 7.173 44.051647 0.204 45.033447 0.491 62.059879 13.169 62.063587 0.278 62.065639 0.219 63.022839 0.625 90.033676 2.483 109.028252 0.931 115.05426 0.26 118.028618 2.488 128.05011 0.178 130.06514 0.269 136.039337 1.077 140.049515 2.135 142.065369 0.251 146.023621 100.0 146.034637 4.689 146.051056 0.693 146.059509 0.749 157.076096 3.088 173.522263 0.255 END IONS BEGIN IONS TITLE=CCMSLIB00010135467 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135467 SCANS=5743 44.049564 13.833 44.051888 0.35 45.033539 0.944 62.06004 100.0 62.063328 1.737 62.065853 1.139 62.067493 0.901 146.023727 28.454 173.526062 0.605 188.070755 12.379 302.092621 2.544 344.139404 38.967999 362.149139 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010135468 PEPMASS=405.192 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=MCE-DRUG NAME=Ozanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 INCHIAUX=XRVDGNKRPOAQTN-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135468 SCANS=5744 44.049522 14.876 45.033535 0.889 62.060001 100.0 62.063328 1.333 62.065792 1.197 62.06736 0.849 146.023605 80.711998 146.034485 1.419 146.0504 0.619 157.076233 0.863 173.517197 0.471 188.070679 21.926001 302.092499 9.755 344.139191 30.639 362.149475 2.309 END IONS BEGIN IONS TITLE=CCMSLIB00010135469 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135469 SCANS=5745 41.116371 1.334 41.118011 2.06 47.455978 1.231 47.458733 1.105 89.038544 0.539 104.049416 1.656 115.041702 0.799 116.049438 0.693 123.994873 9.346 128.049469 0.367 129.0448 0.37 129.057388 1.45 130.06517 2.128 131.072937 0.599 132.044464 1.16 142.005539 0.413 142.052612 3.056 143.03656 0.619 144.044479 2.712 145.052353 2.431 146.060089 1.646 147.067795 0.334 149.706131 0.605 149.712891 0.87 149.715805 2.63 149.717728 1.71 149.720245 0.978 149.727631 0.585 152.997437 0.599 156.044449 3.082 157.03981 0.707 157.052353 0.416 158.047623 1.002 158.060013 0.825 159.055542 0.455 159.067932 6.672 160.039505 0.609 161.047241 0.43 166.065186 1.466 170.023895 1.695 170.047623 28.33 172.039429 1.056 173.047379 0.689 173.071259 0.353 173.5168 0.74 173.519913 1.107 173.523849 1.326 173.526077 1.223 174.055161 0.857 176.07077 0.877 178.065125 0.451 179.073044 0.475 184.06308 0.344 185.047592 0.339 186.042572 0.996 186.055145 1.266 187.050354 14.976 191.060471 0.378 192.068253 1.918 193.052277 0.517 193.076218 1.572 194.060089 0.835 195.055435 0.631 201.066086 2.077 202.037735 1.038 202.050415 4.956 202.073853 35.200001 204.068542 0.443 205.076248 0.66 206.060379 0.649 207.068085 2.455 208.063324 1.628 214.042038 2.558 219.055557 0.834 219.076752 2.517 220.063477 2.506 221.071243 12.785 231.056061 0.333 232.063553 1.484 233.071396 1.228 234.06366 3.866 234.079391 0.835 235.086975 1.208 236.094498 0.544 239.013443 0.582 240.021561 0.637 241.029205 0.574 242.024521 1.348 242.037003 0.437 243.032364 1.981 246.066589 2.144 247.050476 1.56 247.074326 2.51 248.058289 6.263 249.066116 8.688 254.024521 0.633 255.032211 15.996 256.040039 3.338 258.019409 1.19 260.058411 1.125 261.066162 1.063 262.073975 0.739 263.082123 0.47 264.077209 0.409 267.03241 0.755 268.040558 0.494 269.01178 0.573 271.027618 0.634 274.061523 2.654 275.045654 0.345 275.069519 2.446 276.053162 0.619 277.061218 0.55 278.092987 0.949 282.019623 2.163 282.043549 0.346 283.027405 31.197001 284.035217 31.57 286.050964 2.426 291.064331 0.41 293.011688 0.977 295.026978 2.57 296.035278 0.478 298.038635 0.543 302.056366 0.809 303.04007 0.53 306.088196 1.076 307.095703 0.748 309.030579 0.518 310.014404 2.389 310.037994 0.984 311.022186 5.501 312.021179 0.61 312.03009 44.769001 325.037476 0.99 326.033264 1.405 327.016632 6.133 327.040649 0.748 327.053192 2.041 337.001282 1.531 338.032898 17.450001 339.016785 0.579 342.064117 1.133 344.079865 9.031 353.031952 0.895 370.032166 0.454 370.037354 0.466 370.044739 0.419 370.05896 100.0 370.086975 0.677 427.116791 59.995998 END IONS BEGIN IONS TITLE=CCMSLIB00010135470 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135470 SCANS=5746 41.116371 1.334 41.118576 2.06 47.455978 1.231 47.458733 1.105 159.067795 1.426 170.047409 3.212 173.5168 0.74 173.51947 1.107 173.526642 1.223 187.050156 2.803 201.066147 1.478 202.051849 0.827 202.07373 14.084 219.076706 2.517 234.063538 3.866 255.032043 0.995 262.074036 0.739 274.061066 0.903 275.06955 0.83 283.028107 2.329 284.035187 5.237 286.050964 2.426 295.025726 1.041 306.08847 0.892 307.095947 0.748 310.014221 1.366 311.022369 1.193 312.030121 32.683998 325.037262 0.99 326.033447 0.848 327.016541 6.133 327.05304 2.041 338.03299 12.806 344.079773 5.981 353.031433 0.895 370.059021 100.0 427.116791 59.995998 END IONS BEGIN IONS TITLE=CCMSLIB00010135471 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135471 SCANS=5747 41.116455 1.971 41.118652 1.871 159.067795 2.726 170.047409 6.138 173.527069 2.175 187.050156 5.357 201.066147 2.825 202.051849 1.581 202.073761 26.915001 219.076706 4.81 234.063538 7.388 255.032043 1.902 262.074036 1.413 274.061066 1.727 275.06955 1.586 283.028107 4.451 284.035187 10.009 286.050964 4.636 295.025726 1.989 306.08847 1.706 307.095947 1.429 310.014221 2.611 311.022369 2.28 312.030121 62.462002 325.037262 1.892 326.033447 1.62 327.016632 11.721 327.052673 3.901 338.033051 24.474001 344.079987 7.226 353.031982 1.71 370.059082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135472 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135472 SCANS=5748 47.455978 2.052 47.458733 1.841 173.5168 1.233 173.525406 1.734 370.05896 22.771 427.116821 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135473 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135473 SCANS=5749 41.116306 1.334 41.118542 2.06 173.51947 1.107 173.527283 1.223 202.07341 1.394 312.030334 3.715 327.015778 0.735 327.05365 1.157 338.032684 2.267 344.07962 5.981 353.030762 0.753 370.059021 100.0 427.11499 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010135474 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135474 SCANS=5750 41.116455 1.971 41.118652 1.871 159.067795 2.726 170.047409 6.138 173.527069 2.175 187.050156 5.357 201.066147 2.825 202.051849 1.581 202.073776 26.915001 219.076706 4.81 234.063538 7.388 255.032043 1.902 262.074036 1.413 274.061066 1.727 275.06955 1.586 283.028107 4.451 284.035217 10.009 286.050964 4.636 295.025726 1.989 306.08847 1.706 307.095947 1.429 310.014221 2.611 311.022369 2.28 312.03006 62.462002 325.037262 1.892 326.033447 1.62 327.016724 11.721 327.052673 3.901 338.03299 24.474001 344.079926 7.226 353.031982 1.71 370.059021 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135475 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135475 SCANS=5751 47.455978 2.052 47.458733 1.841 173.525406 1.734 370.058868 22.771 427.11673 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135476 PEPMASS=427.117 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=MCE-DRUG NAME=Lenvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135476 SCANS=5752 41.116306 1.334 41.118542 2.06 173.51947 1.107 202.07341 1.394 312.030151 3.715 327.015778 0.735 327.05365 1.157 338.032684 2.267 344.07962 5.981 353.030762 0.753 370.059021 100.0 427.11499 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010135477 PEPMASS=505.26 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=MCE-DRUG NAME=BETAMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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@@]21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135477 SCANS=5753 55.054218 5.16 57.033516 49.367001 67.054253 1.275 69.069778 2.418 75.043877 2.316 79.054352 2.776 83.085373 3.496 91.054298 7.744 93.069969 4.613 95.085632 7.741 105.070114 7.848 107.08567 13.451 109.101311 2.598 115.038765 15.43 115.054146 1.287 117.069946 2.473 119.085754 11.408 121.065025 12.539 121.101608 4.395 123.080688 4.557 128.06221 7.681 129.069962 1.802 131.085938 5.801 132.0569 1.547 133.101242 6.357 135.080627 14.124 137.096161 2.803 141.069839 1.947 143.085724 5.484 145.065277 4.283 145.101654 3.373 147.080688 32.979 149.096359 4.77 149.699768 1.233 149.706009 2.65 149.708862 1.856 149.712967 3.683 149.715057 7.654 149.71788 5.116 149.725586 3.034 149.731995 1.589 151.111404 4.048 153.090866 12.759 155.085556 1.549 158.073044 3.343 159.080963 18.334999 159.116959 1.978 161.059921 1.726 161.096359 6.04 165.069931 1.833 167.085678 1.2 167.106583 5.78 169.064789 2.054 171.080704 16.531 173.096573 8.496 173.516541 2.515 173.521469 2.364 173.523468 5.369 173.526215 5.185 177.091202 3.624 179.085602 1.894 185.096344 20.912001 187.075882 5.563 190.07785 1.958 191.085648 1.168 193.10199 2.503 194.073151 1.372 195.080536 3.264 197.096481 3.87 203.08577 1.211 205.101547 1.514 207.08049 1.426 208.088974 4.566 209.096939 4.911 209.117294 2.241 210.103928 2.117 211.11264 2.427 215.086044 1.637 216.09375 1.283 221.097076 5.478 222.104446 2.427 223.112045 13.658 223.13414 4.016 224.1194 1.182 228.093948 1.427 229.101608 2.479 230.109406 1.612 231.080811 1.231 231.117188 1.357 232.088699 1.516 233.096497 2.339 234.104294 2.057 235.112534 3.211 237.127411 3.5 243.117218 3.645 245.096146 1.255 246.104279 2.58 247.1129 3.122 248.120056 2.631 249.128204 4.302 250.135178 1.777 253.101639 3.023 256.088898 1.852 257.096649 1.182 258.104218 1.235 258.140503 1.364 261.128174 4.407 262.136292 5.401 263.143799 7.602 264.151306 7.115 271.112244 6.31 272.120026 4.002 275.107361 1.239 275.143799 4.255 276.151825 5.974 277.159393 9.91 278.166809 2.263 279.139465 2.637 279.174713 100.0 285.127716 2.773 286.135956 8.903 289.122955 1.533 289.159332 2.433 291.13855 1.075 291.174835 33.320999 301.15918 16.893999 309.185699 5.495 319.169708 35.130001 337.180389 19.865999 355.190704 12.419 393.206512 6.673 411.218109 12.503 END IONS BEGIN IONS TITLE=CCMSLIB00010135478 PEPMASS=505.26 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=MCE-DRUG NAME=BETAMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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@@]21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135478 SCANS=5754 57.033516 100.0 75.043877 4.692 79.054482 5.624 91.054512 13.76 93.070084 9.345 95.085701 15.68 105.070396 15.897 107.085716 27.246 109.101311 5.263 115.038765 31.254999 117.069931 5.009 119.086098 23.108 121.065201 25.4 121.101868 8.903 123.080688 9.23 128.062714 5.542 131.086182 11.751 133.101364 12.878 135.080673 28.610001 137.096161 5.678 143.086105 9.64 145.065826 8.676 145.101852 6.833 147.080917 66.803001 149.096359 9.662 149.708862 3.759 151.111404 8.2 153.09082 25.844999 158.073578 5.897 159.081192 37.139999 161.096344 12.235 167.106583 11.707 169.064789 4.16 171.080994 31.872 173.096802 17.209999 173.516541 5.095 173.523834 10.875 173.52597 10.503 177.091202 7.341 185.096481 42.359001 187.075882 11.27 193.10199 5.071 197.096802 7.84 208.089966 5.608 209.097641 9.949 209.117294 4.54 211.11264 4.915 221.097824 11.097 222.104584 4.916 223.112656 12.701 223.13414 8.134 235.113449 6.504 247.114136 5.86 248.120148 5.33 249.126907 4.453 249.129715 8.498 261.128876 8.927 262.136749 10.94 263.144104 15.399 264.152863 4.793 275.143799 8.619 276.153137 6.908 277.159393 20.073999 278.166901 3.78 279.140167 5.342 279.175049 96.748001 286.136993 4.951 289.159332 4.928 291.17514 37.325001 301.15921 34.222 309.185699 11.131 319.170074 69.649002 337.180603 40.241001 355.190704 25.156 393.206512 13.516 411.218109 25.326 END IONS BEGIN IONS TITLE=CCMSLIB00010135479 PEPMASS=505.26 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=MCE-DRUG NAME=BETAMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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@@]21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135479 SCANS=5755 57.033669 100.0 79.054482 5.624 91.054512 13.76 93.070084 9.345 95.085846 15.68 105.070396 15.897 107.085976 27.246 109.101578 5.263 117.069931 5.009 119.086098 23.108 121.065315 25.4 121.101868 8.903 123.080894 9.23 128.062714 5.542 131.086182 11.751 133.101898 12.878 135.0811 28.610001 143.086105 9.64 145.065826 8.676 145.101852 6.833 147.081238 66.803001 149.097 9.662 158.073578 5.897 159.081482 37.139999 161.097015 12.235 171.081497 31.872 173.097351 17.209999 173.523834 10.875 185.097321 23.292999 187.076675 10.147 193.10199 5.071 197.097412 7.84 208.089966 5.608 209.097641 9.949 211.11264 4.915 221.098022 11.097 222.104584 4.916 223.11319 12.701 235.113449 6.504 247.114136 5.86 248.120148 5.33 249.129715 8.498 261.129211 8.927 262.136749 10.94 263.145233 15.399 264.152863 4.793 276.153137 6.908 279.175629 4.873 286.136993 4.951 END IONS BEGIN IONS TITLE=CCMSLIB00010135480 PEPMASS=505.26 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=MCE-DRUG NAME=BETAMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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@@]21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135480 SCANS=5756 57.03334 25.295 107.085403 6.864 115.038857 29.783001 133.10112 10.015 135.080276 10.449 147.080475 13.953 151.111664 8.475 153.09079 15.954 159.080261 5.403 167.106369 6.619 171.080582 12.027 173.516541 5.266 185.09642 33.687 187.075256 7.936 223.133972 8.408 263.143433 9.252 275.144379 6.0 277.159485 17.934 279.140167 5.522 279.175262 100.0 291.175323 34.939999 301.159454 35.372002 309.185699 11.505 319.17038 71.989998 337.180817 41.594002 355.191223 26.000999 393.206757 13.971 411.218109 26.177 END IONS BEGIN IONS TITLE=CCMSLIB00010135481 PEPMASS=505.26 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=MCE-DRUG NAME=BETAMETHASONE DIPROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[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@@]21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135481 SCANS=5757 57.033272 47.877998 75.043877 4.924 95.085205 4.926 107.085228 10.442 109.100945 4.106 115.038681 32.804001 121.064384 3.699 123.080345 5.648 133.100967 12.566 135.080032 13.742 137.096161 5.959 147.080246 23.101 149.09552 7.644 149.708862 3.945 151.111069 6.499 153.090836 27.125999 159.080368 7.711 161.09552 10.465 167.106689 12.288 169.064789 4.366 171.0802 15.285 173.095825 10.27 173.52597 11.023 177.091202 7.705 185.096054 44.459 187.075607 11.828 197.095901 5.587 209.117294 4.765 221.09729 4.254 223.111343 5.501 223.134338 6.922 249.126907 4.674 261.128204 4.934 263.143188 13.682 275.143402 9.046 277.159332 21.069 278.166901 3.967 279.174805 100.0 289.159332 5.172 291.174988 39.174999 301.158936 31.59 309.185699 11.565 319.169647 52.443001 337.180359 33.324001 355.190125 22.966999 393.206207 11.321 411.21814 7.341 END IONS BEGIN IONS TITLE=CCMSLIB00010135482 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135482 SCANS=5758 91.054253 2.353 92.04953 3.367 105.044746 2.359 115.054253 1.944 117.0448 1.712 117.057365 1.61 118.065147 7.931 128.049515 15.291 129.044754 1.173 129.057495 1.146 130.065216 7.192 140.049561 3.647 142.052628 2.009 142.065262 1.753 143.060486 2.831 143.072998 1.104 144.080872 1.923 145.039703 7.822 145.064926 2.241 145.076096 16.997999 146.060074 4.512 149.710968 2.867 149.715988 5.524 149.718094 1.741 153.057419 3.987 154.065201 7.68 155.060425 8.25 156.068268 6.353 157.076126 4.836 158.047577 2.909 161.034714 2.369 166.052719 1.022 168.068329 1.421 169.076233 14.796 170.084045 3.01 171.055618 1.208 171.091827 4.864 173.071075 3.022 173.515564 3.23 173.520676 1.14 173.522736 5.841 173.525604 5.684 173.527161 1.118 181.052383 1.345 181.076218 3.71 182.060272 1.524 182.071564 4.281 182.084122 3.258 183.05542 3.125 183.079346 15.327 184.0634 6.024 185.070999 10.234 191.081665 6.734 197.071121 16.417 198.078964 18.886 198.102798 3.219 199.086823 24.437 209.071289 2.657 210.066452 4.601 211.074356 19.823 213.066025 2.196 215.081619 2.963 224.082367 1.19 225.066193 1.653 225.090195 4.445 226.097809 100.0 227.081848 3.979 227.092957 1.163 229.076385 1.561 234.942886 4.723 237.077423 1.749 239.069061 3.231 253.084274 1.195 254.071411 1.331 254.092667 97.341003 255.08783 5.351 261.952606 2.932 268.108612 3.815 269.10379 14.986 275.085205 0.984 305.097534 8.879 432.000977 3.821 459.996704 4.016 491.039398 3.74 616.087585 5.173 END IONS BEGIN IONS TITLE=CCMSLIB00010135483 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135483 SCANS=5759 145.076248 3.561 149.710968 4.189 173.515564 4.719 173.522858 8.534 173.524933 8.305 185.070663 6.963 197.071045 11.986 198.078491 4.305 199.086868 20.645 211.074142 4.278 215.081619 4.33 225.090607 5.732 226.0979 81.541 234.942886 6.9 254.092773 100.0 255.087891 5.543 261.952606 4.284 269.103668 11.39 305.097534 12.972 432.000977 5.583 459.996704 5.867 491.039398 5.464 616.087585 7.559 END IONS BEGIN IONS TITLE=CCMSLIB00010135484 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135484 SCANS=5760 149.710968 50.444 173.524933 100.0 616.087585 91.012001 END IONS BEGIN IONS TITLE=CCMSLIB00010135485 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135485 SCANS=5761 145.076248 4.367 173.515564 5.788 185.070663 8.54 197.071045 14.7 198.078491 5.28 199.086868 25.318001 211.074142 5.246 225.090607 7.029 226.097961 100.0 234.942886 8.462 254.092987 49.936001 255.087646 6.798 269.104187 9.535 305.097534 15.909 432.000977 6.847 END IONS BEGIN IONS TITLE=CCMSLIB00010135486 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135486 SCANS=5762 173.522858 8.534 215.081619 4.33 226.097794 40.459 254.092682 100.0 255.088211 4.057 261.952606 4.284 269.103302 11.39 459.996704 5.867 491.039398 5.464 END IONS BEGIN IONS TITLE=CCMSLIB00010135487 PEPMASS=1143.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tenapanor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cc(Cl)cc2Cl)[C@H](c2cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c4cc(Cl)cc5Cl)c3)ccc2)C1 INCHI=InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 INCHIAUX=DNHPDWGIXIMXSA-CXNSMIOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135487 SCANS=5763 173.517868 100.0 173.521362 97.733002 173.52771 91.025002 173.536118 30.357 END IONS BEGIN IONS TITLE=CCMSLIB00010135489 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135489 SCANS=5765 41.038628 2.577 42.033897 0.673 43.041752 0.912 44.04958 0.195 45.033428 1.453 56.04937 6.62 58.065098 88.957001 58.068096 1.009 61.010643 100.0 61.013062 0.559 62.005932 0.425 75.091637 4.009 84.080627 9.861 90.037163 2.254 101.107193 2.668 118.062096 0.271 118.066002 0.221 118.068481 91.827003 118.070541 1.409 118.073433 0.884 135.094986 92.850998 135.097321 0.381 135.10112 0.443 135.104858 1.634 135.119034 0.766 140.977036 0.649 198.035095 0.72 215.061844 9.387 215.085846 0.406 215.088501 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010135490 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135490 SCANS=5766 41.038517 1.123 42.033871 0.464 45.033428 1.565 56.049339 7.13 58.064968 41.868 58.068371 1.086 61.010483 15.667 75.091476 0.573 84.080582 10.62 90.037079 1.354 101.107162 2.874 118.068367 9.222 135.094955 100.0 135.104858 1.759 135.119034 0.825 140.977036 0.699 198.035095 0.775 215.061844 10.109 215.085846 0.437 215.088501 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010135491 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135491 SCANS=5767 41.038517 2.681 42.033871 1.109 45.033428 3.738 56.049339 17.030001 58.064964 100.0 58.068371 2.595 61.010483 37.419998 75.091438 0.975 84.080582 25.365999 90.037079 3.233 118.068367 16.938 135.095093 1.467 140.97702 1.669 END IONS BEGIN IONS TITLE=CCMSLIB00010135492 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135492 SCANS=5768 58.06496 1.682 84.080559 1.107 101.10714 1.318 118.068336 3.846 135.094925 100.0 135.104858 1.759 135.118774 0.822 198.034744 0.485 215.061844 10.109 215.085846 0.437 215.088501 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010135493 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135493 SCANS=5769 58.065002 5.41 75.091499 0.582 84.080605 3.678 101.107178 2.921 118.068382 9.372 135.094986 100.0 135.119278 0.838 140.977051 0.497 198.035309 0.788 215.061874 3.203 END IONS BEGIN IONS TITLE=CCMSLIB00010135494 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135494 SCANS=5770 41.038528 2.681 42.033871 1.109 45.033424 3.738 56.049351 17.030001 58.064968 100.0 58.068371 2.595 58.069988 1.943 61.010483 37.419998 75.091438 0.975 84.080582 25.365999 90.037071 3.233 118.068367 16.938 135.095093 1.467 140.97702 1.669 END IONS BEGIN IONS TITLE=CCMSLIB00010135495 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135495 SCANS=5771 58.064938 1.682 84.080566 1.107 101.107132 1.318 118.068336 3.846 135.09494 100.0 135.104858 1.759 135.118774 0.822 198.034744 0.485 215.061874 10.109 215.085846 0.437 END IONS BEGIN IONS TITLE=CCMSLIB00010135496 PEPMASS=215.061 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=MCE-DRUG NAME=amifostine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCSP(=O)(O)O INCHI=InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) INCHIAUX=JKOQGQFVAUAYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135496 SCANS=5772 58.065006 5.41 75.091499 0.582 84.08062 3.678 101.10717 2.921 118.06839 9.372 135.094986 100.0 135.119278 0.838 140.977051 0.497 198.035309 0.788 215.061935 3.203 END IONS BEGIN IONS TITLE=CCMSLIB00010135497 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=MCE-DRUG NAME=diclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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=3 SPECTRUMID=CCMSLIB00010135497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135497 SCANS=5773 149.706619 0.582 149.71347 1.169 149.715927 1.869 149.720749 0.781 149.728363 0.447 151.054245 4.12 152.049606 0.365 152.062119 0.774 169.064896 8.313 170.060074 0.498 173.523117 0.914 173.525009 0.859 177.057465 4.799 178.065247 15.409 179.060486 2.075 179.073059 26.829 180.080856 2.487 213.034256 0.523 214.02977 0.664 214.041962 100.0 214.048157 0.348 214.051315 0.388 214.053894 0.528 215.049805 63.702 250.018661 20.459 250.048553 0.774 278.013977 4.608 296.024475 0.876 END IONS BEGIN IONS TITLE=CCMSLIB00010135498 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=MCE-DRUG NAME=diclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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=3 SPECTRUMID=CCMSLIB00010135498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135498 SCANS=5774 173.522308 1.621 180.080765 2.409 214.042023 100.0 215.049896 54.956001 250.018707 36.305 250.048553 1.374 278.013977 8.177 296.024475 1.555 END IONS BEGIN IONS TITLE=CCMSLIB00010135499 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=MCE-DRUG NAME=diclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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=3 SPECTRUMID=CCMSLIB00010135499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135499 SCANS=5775 180.080765 2.409 214.042007 100.0 215.049698 4.498 END IONS BEGIN IONS TITLE=CCMSLIB00010135500 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=MCE-DRUG NAME=diclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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=3 SPECTRUMID=CCMSLIB00010135500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135500 SCANS=5776 173.522308 4.466 214.042145 7.71 215.049683 85.260002 250.018524 100.0 250.048553 3.784 278.013824 22.521999 296.024475 4.283 END IONS BEGIN IONS TITLE=CCMSLIB00010135501 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=MCE-DRUG NAME=diclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl 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=3 SPECTRUMID=CCMSLIB00010135501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135501 SCANS=5777 214.042374 10.141 215.050034 100.0 250.018982 44.734001 278.014587 4.168 END IONS BEGIN IONS TITLE=CCMSLIB00010135502 PEPMASS=364.065 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=MCE-DRUG NAME=Guanosine-5'-Monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135502 SCANS=5778 40.018257 0.493 41.038635 0.251 43.029137 9.228 53.013458 1.605 55.029102 12.784 65.013412 2.016 67.02906 0.223 68.013054 0.635 68.024307 0.919 69.033478 0.298 70.039871 0.153 80.024292 5.335 81.00827 0.699 82.039948 4.339 83.023972 0.344 92.024269 0.249 93.008324 2.329 97.028236 1.636 107.03521 2.594 109.050858 2.116 110.034882 20.941999 110.03933 0.213 128.045425 4.447 134.046188 2.121 135.030151 26.903999 135.03627 0.224 136.014206 0.959 149.713913 0.338 149.716034 0.407 152.047348 0.421 152.050949 0.556 152.056702 100.0 152.064056 0.824 153.040726 23.214001 154.024658 0.331 173.520111 0.377 173.526093 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010135503 PEPMASS=364.065 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=MCE-DRUG NAME=Guanosine-5'-Monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135503 SCANS=5779 97.028191 4.003 109.050774 0.854 110.034775 2.875 128.045319 2.691 135.029984 3.369 149.713913 0.826 152.056732 100.0 153.04071 17.287001 173.520111 0.923 173.526093 0.779 END IONS BEGIN IONS TITLE=CCMSLIB00010135504 PEPMASS=364.065 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=MCE-DRUG NAME=Guanosine-5'-Monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135504 SCANS=5780 97.028214 6.159 109.050774 1.314 110.034775 4.423 128.045319 4.14 135.029984 5.183 152.056702 100.0 153.04071 26.594999 173.526093 1.198 END IONS BEGIN IONS TITLE=CCMSLIB00010135505 PEPMASS=364.065 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=MCE-DRUG NAME=Guanosine-5'-Monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135505 SCANS=5781 97.028252 1.915 152.056717 100.0 173.520111 1.005 END IONS BEGIN IONS TITLE=CCMSLIB00010135506 PEPMASS=364.065 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=MCE-DRUG NAME=Guanosine-5'-Monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135506 SCANS=5782 97.02813 2.898 149.713913 0.826 152.056747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135507 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135507 SCANS=5783 41.038631 0.153 42.033802 0.245 45.033504 3.129 49.018452 0.09 54.033863 0.163 55.054249 0.089 55.276917 0.23 68.04937 0.25 69.069885 0.096 70.064926 1.761 77.038567 0.089 79.054192 0.139 81.057335 0.097 89.059685 0.371 94.06498 0.375 95.049179 0.086 96.080666 1.258 98.015091 0.091 98.096413 0.106 102.04631 0.133 114.091331 0.178 115.054222 0.139 125.038681 0.137 126.046349 0.171 127.041641 0.14 132.101746 0.443 139.054352 0.158 145.064911 0.154 149.038651 0.213 149.693939 0.091 149.705124 0.128 149.707642 0.176 149.713181 0.22 149.715683 0.657 149.718002 0.173 149.720688 0.252 149.728622 0.145 149.735352 0.099 150.046448 2.407 151.041794 0.147 151.054276 4.133 152.062088 3.306 153.057343 0.111 153.069855 0.758 158.117538 3.222 159.112839 0.295 161.038635 0.097 162.046585 0.132 163.054337 0.757 164.062103 0.356 165.069992 1.006 166.065338 0.177 169.064926 9.469 170.060211 0.146 173.513779 0.196 173.521942 0.258 173.524689 0.32 176.062241 0.587 177.057495 2.554 177.070053 0.214 178.056137 0.172 178.065292 20.518999 179.060532 2.641 179.073135 0.888 180.080902 0.327 184.034348 0.148 190.065125 0.187 191.07309 0.126 192.080856 0.184 193.088715 0.513 194.060287 0.227 194.096542 8.397 194.101898 0.102 196.065308 0.221 196.06749 0.245 196.071701 0.397 196.075806 36.804001 198.037567 0.447 198.080154 0.115 201.057449 0.189 202.065384 0.226 203.073105 0.504 204.080948 1.512 205.076248 1.921 206.084076 1.455 206.096344 0.084 212.028946 0.092 218.084122 0.231 219.092178 1.088 220.099792 0.38 221.057083 0.323 221.068649 0.276 221.087402 0.165 221.091492 0.164 221.094635 0.597 221.097412 0.529 221.107559 100.0 221.11763 0.377 221.1203 0.64 221.123962 0.261 221.127472 0.113 221.158264 0.331 222.110641 0.147 230.096832 0.119 231.092026 0.538 232.099609 0.38 245.107834 0.151 247.123276 7.852 269.074615 5.011 290.164825 0.211 295.090332 0.545 352.151703 0.171 352.201813 5.527 400.169189 6.287 END IONS BEGIN IONS TITLE=CCMSLIB00010135508 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135508 SCANS=5784 42.033775 0.475 45.033394 2.428 68.049263 0.421 70.064896 3.416 94.064941 0.728 96.080521 1.537 132.101746 0.859 158.117477 6.25 173.513779 0.379 173.520813 0.429 173.526596 0.502 178.065353 0.492 194.096542 1.342 196.075851 7.151 198.037521 0.866 206.08432 0.672 219.092987 0.935 221.057083 0.627 221.068649 0.535 221.107651 100.0 221.158264 0.641 232.099396 0.477 247.123352 15.23 269.074707 9.326 290.164825 0.409 295.090332 1.057 352.151703 0.332 352.201752 10.719 400.169189 12.194 END IONS BEGIN IONS TITLE=CCMSLIB00010135509 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135509 SCANS=5785 42.033775 0.475 45.033394 2.428 68.049263 0.421 70.064896 3.416 94.064941 0.728 96.080521 1.537 132.101608 0.859 158.117355 1.765 173.513779 0.379 173.525925 0.472 178.065353 0.492 194.096542 1.342 196.075851 7.151 198.037521 0.866 206.08432 0.672 219.092987 0.935 221.057083 0.627 221.068649 0.535 221.107742 100.0 221.15892 0.641 232.099396 0.477 247.123459 15.23 END IONS BEGIN IONS TITLE=CCMSLIB00010135510 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135510 SCANS=5786 132.101898 1.072 158.117508 8.819 173.520813 0.606 221.107513 100.0 221.157425 0.696 247.123062 6.755 269.074677 13.159 290.164825 0.578 295.089905 1.491 352.151703 0.468 352.20166 12.945 400.168793 3.178 END IONS BEGIN IONS TITLE=CCMSLIB00010135511 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135511 SCANS=5787 158.117523 9.872 173.527222 3.209 221.107605 100.0 247.122894 4.123 269.074707 54.037998 295.091034 4.159 352.201843 68.525002 400.16925 77.953003 END IONS BEGIN IONS TITLE=CCMSLIB00010135512 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135512 SCANS=5788 42.033775 0.475 45.033401 2.428 68.049263 0.421 70.064911 3.416 94.064941 0.728 96.080521 1.537 132.101608 0.859 158.117416 1.765 173.513779 0.379 178.065353 0.492 194.096542 1.342 196.075897 7.151 198.037521 0.866 206.08432 0.672 219.092987 0.935 221.057083 0.627 221.068649 0.535 221.107773 100.0 221.15892 0.641 232.099396 0.477 247.123505 15.23 END IONS BEGIN IONS TITLE=CCMSLIB00010135513 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135513 SCANS=5789 132.101898 1.072 158.117523 8.819 221.107483 100.0 221.157425 0.696 247.123032 6.755 269.074585 13.159 290.164825 0.578 295.089905 1.491 352.151703 0.468 352.201447 12.945 400.168762 3.178 END IONS BEGIN IONS TITLE=CCMSLIB00010135514 PEPMASS=400.169 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=MCE-DRUG NAME=Quetiapine Sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21 INCHI=InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=FXJNLPUSSHEDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135514 SCANS=5790 158.117523 9.872 173.527222 3.209 221.107559 100.0 247.122894 4.123 269.074646 54.037998 295.091034 4.159 352.201721 68.525002 400.169098 77.953003 END IONS BEGIN IONS TITLE=CCMSLIB00010135515 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135515 SCANS=5791 42.033825 0.095 44.013008 2.945 46.065109 3.393 50.015114 0.582 51.022907 7.658 53.002163 0.148 53.038525 0.649 54.03381 0.289 54.046371 0.462 55.017838 0.1 57.517593 0.154 57.519745 0.149 61.007175 0.138 62.01503 1.419 63.022839 8.703 64.030663 2.244 65.038475 1.127 66.033821 0.074 66.046318 2.018 67.04155 0.102 68.025673 0.072 72.044235 2.081 72.983795 0.17 74.014977 0.401 74.999557 0.076 75.022827 3.044 76.03064 0.229 77.038422 1.779 78.033669 0.195 78.046295 0.167 79.054039 1.168 81.033485 0.099 84.983849 0.242 86.014992 0.091 87.022827 0.197 88.030685 0.094 89.033318 0.078 89.038429 42.118 89.040939 0.682 90.033676 0.158 90.046265 34.206001 90.048843 0.516 91.0541 0.625 92.04937 0.697 93.057182 9.391 95.049004 11.184 95.052536 0.134 98.015022 0.357 98.999466 1.446 99.022827 0.167 100.030632 0.12 102.046272 0.377 103.054047 27.075001 103.057167 0.376 103.059387 0.108 103.061394 0.306 103.065796 0.155 103.069839 0.196 104.049301 0.07 105.044586 1.569 108.056831 0.195 110.01506 0.068 110.999504 0.251 111.022804 0.126 111.044044 0.116 113.038521 0.103 115.041458 0.067 115.054138 0.246 116.049393 1.951 117.048584 0.099 117.052292 0.357 117.05455 0.615 117.057152 100.0 117.060394 1.437 117.063499 0.46 117.065536 0.734 117.06768 0.075 117.072166 0.534 117.076324 0.389 118.064972 2.888 119.999352 0.118 121.007164 0.134 122.014984 0.666 123.022835 0.349 124.030624 0.07 125.015106 4.915 125.038475 0.117 126.046272 0.81 127.054001 0.097 128.026001 12.262 128.028351 0.157 128.03157 0.115 128.061798 0.141 129.010056 0.907 130.064957 0.154 134.059906 2.867 137.038513 0.091 139.005524 0.088 139.054108 0.276 140.049377 0.09 144.055511 1.044 145.064651 0.169 149.707062 0.142 149.712296 0.098 149.715363 0.304 149.717712 0.153 149.719894 0.208 149.726974 0.12 150.010529 0.176 150.04631 1.709 151.018234 0.408 151.054092 0.196 151.997467 0.185 152.012146 0.139 152.016724 0.133 152.01915 0.347 152.023254 0.626 152.026016 58.896999 152.028915 0.569 152.03273 0.372 152.036652 0.393 152.048187 0.196 152.054749 0.207 152.061874 7.119 153.069672 1.321 154.065018 0.426 155.06015 0.121 161.038498 0.242 162.046295 0.324 163.054016 0.482 164.026031 1.014 164.061981 0.077 165.033905 0.983 165.069794 0.694 166.06517 0.15 166.077667 0.23 167.072968 0.402 167.085587 0.713 168.080505 0.108 169.064728 0.728 173.523865 0.192 173.526413 0.103 173.530411 0.164 174.04628 0.282 175.041428 0.124 175.054214 0.075 176.061996 1.616 177.057205 0.414 177.069824 1.973 178.065002 0.276 178.077652 1.088 179.060318 0.127 179.072922 0.229 179.085495 0.191 180.076004 0.085 180.080734 8.573 189.034027 0.1 190.064926 0.283 191.072861 0.079 192.08078 0.272 193.064743 0.252 193.088531 1.826 194.060043 0.114 194.07605 0.152 194.096359 7.14 195.104172 9.552 201.034058 0.204 201.05722 0.763 202.064972 0.467 203.072845 2.749 213.046448 0.197 214.041809 0.792 215.049713 0.606 220.075638 0.19 228.05748 0.154 230.019623 0.491 230.030228 0.471 230.047684 0.072 230.055634 0.143 230.059738 0.498 230.062454 0.558 230.073105 71.849998 230.086746 0.468 230.090393 0.184 230.09285 1.187 230.115356 0.337 230.127106 0.514 238.042023 1.237 256.052216 2.664 301.11026 6.078 END IONS BEGIN IONS TITLE=CCMSLIB00010135516 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135516 SCANS=5792 44.013008 4.098 46.065109 4.722 57.519745 0.208 72.044235 2.896 77.038307 0.425 79.053917 1.136 90.04615 0.237 93.056961 0.584 95.048927 0.813 103.053986 25.372999 103.061394 0.426 103.065796 0.216 103.069839 0.273 116.049332 0.896 117.05703 60.540001 117.065613 1.021 117.072166 0.744 117.076324 0.542 118.064873 1.212 125.015007 1.863 128.026001 6.567 134.059753 2.229 144.055435 1.088 150.010529 0.245 151.997467 0.257 152.011856 0.194 152.026001 44.945 152.037277 0.547 152.048187 0.273 152.054749 0.288 164.02597 0.319 165.033783 0.743 167.086014 0.443 173.530411 0.229 177.069748 0.363 178.077621 0.637 180.080826 4.197 193.08844 0.699 194.07605 0.211 194.096359 5.065 195.104263 4.585 203.07283 1.75 214.041672 0.33 215.049728 0.403 220.075638 0.265 230.019623 0.683 230.030228 0.655 230.073059 100.0 230.092743 1.651 230.115356 0.47 230.127106 0.715 238.042038 1.722 256.052216 3.707 301.11026 8.459 END IONS BEGIN IONS TITLE=CCMSLIB00010135517 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135517 SCANS=5793 44.012959 6.77 46.064972 3.999 72.044083 2.033 77.038307 0.702 79.053917 1.877 90.04615 0.391 93.056961 0.964 95.048927 1.343 103.053894 41.911999 103.061394 0.704 103.065796 0.357 103.069839 0.451 116.049332 1.48 117.057014 100.0 117.065613 1.686 117.072166 1.228 117.076324 0.895 118.064873 2.002 125.015007 3.078 128.025864 6.505 134.059753 3.682 144.055435 1.796 150.010529 0.405 152.025894 67.175003 152.037277 0.903 152.048187 0.451 152.054749 0.476 164.02597 0.527 165.033783 1.227 167.086014 0.732 177.069748 0.599 178.077621 1.052 180.080795 6.933 193.08844 1.155 194.07605 0.348 194.096344 8.366 195.104156 7.573 203.07283 2.891 214.041672 0.544 215.049728 0.666 220.075638 0.437 230.073456 1.43 238.042084 2.845 END IONS BEGIN IONS TITLE=CCMSLIB00010135518 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135518 SCANS=5794 44.013126 1.394 46.065163 4.722 57.519745 0.208 72.044304 2.896 103.054161 11.065 117.057426 1.792 128.026093 6.567 151.997467 0.257 152.026093 44.945 173.529785 0.211 180.0811 0.517 194.096405 1.754 195.10437 3.864 230.019562 0.683 230.030228 0.655 230.07312 100.0 230.11615 0.408 230.127167 0.715 238.041885 0.446 256.052246 3.707 301.110657 0.944 END IONS BEGIN IONS TITLE=CCMSLIB00010135519 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135519 SCANS=5795 44.013092 0.432 46.065132 4.449 72.044243 1.284 103.05423 1.676 128.026016 1.976 152.011856 0.239 152.026062 7.305 173.530991 0.282 195.104584 0.398 230.019699 0.572 230.072983 100.0 230.092743 2.036 230.114655 0.579 230.127045 0.779 256.052124 2.487 301.110229 10.429 END IONS BEGIN IONS TITLE=CCMSLIB00010135520 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135520 SCANS=5796 43.017841 0.483 44.97934 22.298 46.99501 0.204 51.022865 0.449 52.018124 0.366 53.038521 4.143 55.017776 0.333 59.04903 66.386002 59.051945 1.228 62.014969 0.596 63.022804 22.528999 64.018051 1.046 65.03846 3.877 67.054085 0.387 68.012917 1.046 68.996956 0.717 69.033379 0.7 70.99482 0.595 72.002609 0.37 73.010475 74.177002 73.014458 0.897 73.017868 0.714 77.038445 0.557 79.054054 5.006 80.049301 12.059 81.033318 1.266 89.038391 5.446 90.033653 4.017 91.054054 2.12 92.049316 1.654 94.02858 0.853 94.064934 0.498 95.048981 3.87 101.00547 3.198 103.075165 15.494 105.044601 0.467 105.057022 0.305 106.064964 6.396 107.048988 0.914 108.044189 1.691 109.064568 0.257 110.059898 0.726 111.043854 0.57 113.029144 0.432 116.049347 2.197 117.057106 0.233 118.028572 1.554 119.012573 3.349 119.016045 1.033 119.049004 2.157 120.044174 0.591 123.013489 0.918 134.059937 4.828 135.043839 0.496 136.039154 50.254002 136.04158 0.309 136.043869 0.474 137.02916 0.533 137.05986 0.583 138.037064 7.261 139.04483 0.747 144.044189 0.366 145.028183 0.215 146.034714 0.483 149.701431 0.201 149.713608 0.555 149.71608 0.768 149.718933 0.205 149.726669 0.242 150.036957 0.335 150.05484 4.731 162.0383 0.637 162.054779 31.987 166.032043 1.541 173.517731 0.441 173.52179 0.383 173.523315 0.601 173.526413 0.284 179.03981 0.185 180.047333 0.215 180.065582 2.23 190.032135 0.414 206.081039 1.361 207.034882 0.376 208.031006 0.263 208.033417 0.384 208.042603 58.786999 208.052002 0.233 208.05423 0.477 222.058395 4.759 234.058731 2.053 236.037964 0.923 238.107269 5.194 254.047882 13.006 268.063477 1.48 310.110718 4.823 356.013092 0.713 356.115814 100.0 356.220062 0.81 END IONS BEGIN IONS TITLE=CCMSLIB00010135521 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135521 SCANS=5797 43.017841 0.483 44.979359 9.08 59.04903 66.386002 59.051945 1.228 65.038567 0.587 69.033424 0.7 73.010483 74.177002 73.014458 0.897 73.017868 0.714 79.054062 2.688 80.049294 1.232 90.033592 0.484 91.054077 2.079 92.049431 1.306 94.028549 0.768 94.064926 0.498 95.049088 0.538 101.005486 3.198 103.075165 15.494 106.06498 6.396 107.049034 0.914 108.044174 0.555 116.049377 0.969 118.028526 0.607 119.016045 1.033 119.049019 2.157 120.044167 0.591 134.059952 4.828 135.043671 0.496 136.03923 49.854 137.060028 0.583 138.037094 3.899 150.05484 4.731 162.0383 0.637 162.054825 31.987 166.032043 1.541 173.517731 0.441 173.523605 0.573 180.065582 2.23 190.032135 0.414 206.081039 1.361 208.042633 49.566002 222.058395 4.759 234.058731 2.053 236.037964 0.923 238.107269 5.194 254.047974 12.656 268.063477 1.48 310.110718 4.823 356.013092 0.713 356.115814 100.0 356.220062 0.81 END IONS BEGIN IONS TITLE=CCMSLIB00010135522 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135522 SCANS=5798 43.017841 0.651 44.979351 12.241 59.049023 72.417999 59.052013 1.139 65.038567 0.791 69.033356 0.944 73.010468 100.0 73.014488 1.209 73.017868 0.962 73.019867 0.761 79.05407 3.623 80.049294 1.661 90.033592 0.653 91.054062 2.802 92.049431 1.76 94.028549 1.035 94.064926 0.671 95.049088 0.725 101.00544 2.775 103.075226 4.152 106.06498 8.622 107.049034 1.232 108.044174 0.748 116.049255 1.306 118.028526 0.818 119.049019 2.907 120.04393 0.797 134.059967 6.283 135.043671 0.668 136.03923 67.209999 137.059952 0.787 138.037109 5.256 150.054825 4.151 162.0383 0.858 162.054886 15.195 166.031998 2.077 173.522751 0.653 180.065826 0.719 190.032135 0.558 208.042709 40.551998 222.058441 1.198 234.059433 0.679 254.047852 2.02 END IONS BEGIN IONS TITLE=CCMSLIB00010135523 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135523 SCANS=5799 59.048767 5.861 73.010353 0.52 103.074814 4.109 136.038818 0.918 150.054718 0.644 162.054443 3.663 173.524338 0.573 206.080688 1.333 208.042389 1.418 238.107193 5.194 254.047943 4.258 268.063354 1.48 310.110779 3.696 356.013092 0.713 356.115814 100.0 356.220062 0.81 END IONS BEGIN IONS TITLE=CCMSLIB00010135524 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135524 SCANS=5800 44.979397 2.707 59.049057 100.0 59.051899 1.85 69.033516 0.794 73.010513 59.486 73.014404 0.822 79.054024 1.027 91.054138 0.611 101.005508 4.817 103.075249 23.337999 106.064987 4.21 116.049637 0.688 119.016045 1.556 119.049026 2.402 120.044441 0.769 134.059952 7.273 136.03923 59.759998 137.06012 0.635 138.036957 0.945 150.054871 7.127 162.05484 48.182999 166.032196 0.849 173.517731 0.664 180.065521 3.359 206.081375 2.05 208.042603 74.662003 222.058395 7.168 234.058563 3.092 236.037964 1.39 238.107605 1.797 254.047989 19.065001 268.063843 0.846 310.110687 7.265 356.115448 5.238 END IONS BEGIN IONS TITLE=CCMSLIB00010135525 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135525 SCANS=5801 42.033836 0.368 43.029133 1.236 44.049496 0.341 55.054024 1.307 58.065048 0.402 67.028938 0.663 67.053879 4.624 69.033333 0.295 70.039871 3.536 73.979141 0.26 75.994743 2.557 82.06488 1.871 84.080559 1.841 89.038467 0.517 90.046272 0.413 91.054108 2.459 92.024216 0.268 93.069572 0.849 94.064957 1.315 95.08522 16.570999 100.990005 7.187 103.005554 6.006 104.049309 0.748 111.055077 0.411 112.075401 7.12 116.049355 2.345 117.057205 11.852 118.06498 6.832 128.000854 7.853 131.060196 0.696 133.075668 0.628 134.059891 0.337 138.066055 0.298 139.050018 0.473 140.049438 2.55 141.044647 0.37 141.057175 10.734 142.052414 1.034 143.060226 7.319 149.015091 8.961 149.707672 0.494 149.713303 0.894 149.71582 1.807 149.71907 0.688 149.72261 0.532 155.060211 1.821 157.052017 0.5 159.054977 1.206 161.070663 0.818 165.044632 4.419 166.052444 5.682 167.060257 2.023 168.055542 0.96 168.068069 1.501 169.075928 2.981 173.515991 0.779 173.521027 0.546 173.523865 1.474 173.526169 1.075 174.010391 2.892 176.026062 11.449 177.065689 0.706 182.07135 0.853 183.055298 1.183 183.078979 1.318 184.062836 0.285 192.05545 4.034 193.063339 10.282 201.021194 4.489 203.036911 6.848 204.044815 2.027 204.076508 1.607 205.039886 0.313 205.060547 0.628 209.082031 3.297 210.066071 1.137 210.089905 3.443 218.047913 2.182 219.03183 4.493 228.032181 13.236 229.027328 0.428 232.107956 0.535 245.058731 100.0 245.070404 0.464 245.073456 0.56 246.042908 0.41 247.097595 0.887 249.134445 6.423 250.118439 4.538 271.074768 1.676 283.07489 4.005 339.13681 37.494999 343.212891 0.591 587.263611 3.758 END IONS BEGIN IONS TITLE=CCMSLIB00010135526 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135526 SCANS=5802 55.05386 0.79 67.053818 4.624 82.064651 1.166 84.080338 0.737 93.069489 0.849 94.065071 0.621 95.085175 16.570999 103.005226 1.061 112.075272 7.12 118.064644 0.794 143.059967 1.503 159.054764 0.984 161.070786 0.76 173.515991 0.779 173.525497 1.429 176.02594 1.054 203.036972 1.293 204.07663 1.191 209.081665 0.731 210.08989 0.881 219.031204 0.627 228.032013 2.183 245.058823 100.0 247.097595 0.887 249.134491 6.423 250.118683 2.191 271.074768 1.676 283.07489 4.005 339.136932 37.494999 343.212891 0.591 587.263611 3.758 END IONS BEGIN IONS TITLE=CCMSLIB00010135527 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135527 SCANS=5803 55.05386 0.79 67.053818 4.624 82.064651 1.166 84.080338 0.737 93.069489 0.849 94.065071 0.621 95.085098 16.570999 103.005226 1.061 112.075249 7.12 118.064644 0.794 143.059967 1.503 159.054764 0.984 161.070786 0.76 173.524734 1.377 176.02594 1.054 203.036972 1.293 204.076584 0.796 209.081665 0.731 210.08989 0.881 219.031204 0.627 228.032013 2.183 245.058746 100.0 247.097595 0.887 271.074615 1.676 283.074982 4.005 END IONS BEGIN IONS TITLE=CCMSLIB00010135528 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135528 SCANS=5804 95.085411 5.723 112.075424 1.114 173.526245 1.51 204.07666 1.258 245.058899 100.0 249.134659 6.786 250.118683 2.315 271.075195 0.631 283.074677 1.61 339.137024 39.612 343.212891 0.624 END IONS BEGIN IONS TITLE=CCMSLIB00010135529 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135529 SCANS=5805 173.515991 3.014 245.058746 53.262001 249.134018 8.639 339.13681 100.0 587.263611 14.547 END IONS BEGIN IONS TITLE=CCMSLIB00010135530 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135530 SCANS=5806 48.983761 0.265 51.022758 0.468 55.934315 0.143 61.010368 0.244 62.014854 1.779 63.022659 2.089 65.038292 1.904 72.936829 0.262 72.983643 8.492 72.988411 0.149 72.990883 0.142 74.999313 0.439 77.038246 0.644 78.046074 0.34 82.944649 0.529 87.022713 0.346 88.030403 1.581 89.038254 24.695999 89.044334 0.477 89.048225 0.342 89.050964 0.244 91.047539 0.134 91.054024 7.404 91.060112 0.136 95.048744 0.527 96.983704 3.197 98.999344 7.05 99.007263 0.139 102.046082 0.519 103.053833 0.164 106.944939 0.193 115.054222 0.697 116.061752 0.141 118.924438 0.4 122.999413 21.606001 123.007805 0.248 123.010292 0.129 124.007263 8.548 125.015053 0.333 126.046074 0.355 127.053978 0.901 128.061798 8.625 129.069687 14.13 129.081512 0.165 132.96051 3.068 133.948166 0.451 145.064636 0.605 149.712753 0.354 149.714813 0.313 149.718094 0.378 149.720627 0.213 151.95874 0.263 155.060394 0.376 158.936111 0.231 158.945404 0.687 158.951569 0.52 158.976242 100.0 159.000443 0.516 159.007278 0.692 159.016144 0.251 159.024948 0.146 162.023209 1.163 173.521805 0.156 173.523895 0.138 173.527069 0.128 190.078171 0.185 196.992142 1.443 203.085678 0.317 204.093811 0.343 205.101868 0.856 212.039444 0.178 213.915176 0.504 225.047363 0.419 239.06131 0.154 240.070724 0.483 274.970093 0.203 275.039185 35.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010135531 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135531 SCANS=5807 61.010391 0.262 89.038834 0.246 91.054092 5.726 98.999352 0.413 115.054314 0.56 122.999512 4.07 124.007324 0.844 125.014954 0.338 128.061981 3.494 129.069809 13.746 132.960876 0.389 145.064804 0.568 151.95871 0.334 155.060318 0.385 158.945312 0.674 158.951569 0.505 158.976257 100.0 159.000534 0.557 159.00708 0.649 159.016174 0.261 162.023254 1.247 196.992111 0.993 204.093765 0.25 205.101837 1.196 212.039597 0.248 213.915176 0.704 225.047409 0.442 240.071625 0.205 274.970093 0.284 275.039185 49.146 END IONS BEGIN IONS TITLE=CCMSLIB00010135532 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135532 SCANS=5808 61.010391 0.262 89.038834 0.246 91.053986 3.418 98.999352 0.413 115.054245 0.47 122.999512 4.07 124.007324 0.844 125.014954 0.338 128.061981 3.494 129.069794 13.746 132.960876 0.389 145.064804 0.568 155.060318 0.385 158.945282 0.674 158.951569 0.505 158.976288 100.0 159.000778 0.557 159.007111 0.649 159.016174 0.261 162.023254 1.247 196.993088 0.235 204.093765 0.25 205.101837 1.196 212.039597 0.248 225.047409 0.442 240.071625 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010135533 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135533 SCANS=5809 91.054214 6.746 115.054817 0.418 129.069916 16.731001 158.97641 38.894001 196.992065 1.202 213.915192 1.433 274.970093 0.578 275.039398 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135534 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135534 SCANS=5810 91.054092 13.017 115.054184 1.273 129.069748 27.382999 151.95871 0.76 158.945389 0.584 158.97612 100.0 158.999985 0.563 159.007034 0.698 196.991913 2.258 213.915161 1.009 275.038849 74.009003 END IONS BEGIN IONS TITLE=CCMSLIB00010135535 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135535 SCANS=5811 44.013149 4.14 46.065163 4.839 50.014977 0.459 51.02272 5.503 53.038334 0.344 62.014812 1.468 62.01828 0.631 63.022644 5.842 64.030457 2.292 65.038315 0.663 66.04612 1.511 72.044334 2.631 75.022614 2.693 77.033577 0.275 77.038261 5.836 79.054024 1.353 84.959412 0.327 89.0382 34.069 89.044434 0.685 89.047836 0.407 89.051086 0.433 90.046059 28.171 90.052383 0.563 90.055992 0.417 91.053886 0.897 92.049088 0.334 93.056946 7.02 95.04879 4.593 98.014946 0.368 98.999237 1.126 102.046158 0.549 103.054008 25.931999 103.061356 0.421 103.066185 0.407 105.044464 0.9 110.999512 0.32 116.049271 2.827 117.038139 0.344 117.057068 89.535004 117.065506 1.553 117.072044 1.035 117.076286 0.819 117.081879 0.332 118.064873 2.794 122.014992 0.476 125.015045 4.447 126.046135 0.796 128.02594 8.392 129.00975 0.583 134.059982 2.234 139.053986 0.343 144.055603 1.193 149.709473 0.48 149.713562 0.428 149.715469 0.734 149.720932 0.503 149.722351 0.45 150.010452 0.185 150.046265 1.621 151.018692 0.358 151.054153 0.639 152.026016 53.019001 152.037888 0.624 152.047791 0.496 152.054459 0.459 152.061905 5.872 153.069855 1.188 154.064697 0.322 164.026047 0.986 165.033981 1.194 165.069672 0.383 167.072174 0.364 167.0858 0.643 173.519165 0.28 173.522827 0.293 173.527664 0.325 176.062057 0.601 177.057755 0.264 177.06987 0.847 178.077713 1.229 180.080933 5.386 193.088486 1.337 194.09642 5.728 195.104248 5.917 202.065277 0.482 203.072861 4.543 214.042297 0.569 215.049774 0.47 220.075882 0.209 223.943787 0.446 230.019684 0.716 230.030212 0.598 230.073212 100.0 230.116135 0.573 230.127075 0.779 230.142654 0.287 238.041916 3.359 256.052185 4.828 301.110657 9.367 END IONS BEGIN IONS TITLE=CCMSLIB00010135536 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135536 SCANS=5812 44.013149 4.14 46.065163 4.839 62.01828 0.631 72.044334 2.631 77.038803 0.508 79.054245 1.067 84.959412 0.327 89.038925 0.256 90.046555 0.332 93.057388 0.417 95.049217 0.495 103.054199 25.931999 105.045189 0.187 116.049538 0.905 117.038139 0.344 117.057365 58.862 118.065163 1.133 125.01535 1.905 128.026123 6.277 134.060181 2.183 144.055847 1.193 150.010452 0.185 152.026138 43.828999 164.026031 0.218 165.034134 0.696 167.072113 0.184 167.086151 0.445 173.529022 0.279 177.070129 0.419 178.077698 0.672 180.081192 4.975 193.088699 0.827 194.096634 4.475 195.104416 4.438 203.073364 1.566 214.042908 0.401 215.050095 0.47 220.075882 0.209 223.943787 0.446 230.019684 0.716 230.030212 0.598 230.073212 100.0 230.116135 0.573 230.127075 0.779 230.142654 0.287 238.04216 1.484 256.052307 3.707 301.110657 9.367 END IONS BEGIN IONS TITLE=CCMSLIB00010135537 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135537 SCANS=5813 44.013153 7.034 46.065193 4.095 72.044395 2.476 77.038803 0.863 79.054245 1.813 84.959412 0.555 89.038925 0.435 90.046555 0.563 93.057388 0.709 95.049217 0.841 103.054222 44.056 105.045189 0.318 116.049538 1.538 117.038139 0.585 117.057365 100.0 118.065163 1.925 125.01535 3.236 128.026215 6.818 134.060181 3.709 144.055847 2.027 150.010452 0.315 152.026245 74.460999 164.026031 0.37 165.034134 1.183 167.072113 0.313 167.086151 0.756 173.529861 0.435 177.070129 0.712 178.077698 1.142 180.081161 8.452 193.088699 1.405 194.096741 7.602 195.104523 7.54 203.073364 2.66 214.042908 0.68 215.050095 0.798 220.075882 0.355 230.073837 1.753 238.04216 2.52 256.052673 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135538 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135538 SCANS=5814 44.013126 1.442 46.065155 4.839 62.018349 0.631 72.044296 2.631 103.054123 9.977 117.057396 1.506 128.026062 6.277 152.026047 41.832001 173.528259 0.279 180.081863 0.293 194.096298 1.498 195.104248 3.238 230.019714 0.7 230.029892 0.514 230.07309 100.0 230.115891 0.573 230.127121 0.779 256.052094 3.707 301.111084 0.874 END IONS BEGIN IONS TITLE=CCMSLIB00010135539 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135539 SCANS=5815 44.013161 0.504 46.065159 4.842 62.018162 0.396 72.044342 1.166 103.054268 1.402 128.026093 1.92 152.026123 7.718 223.943787 0.49 230.019653 0.788 230.030487 0.658 230.073318 100.0 230.116455 0.468 230.126999 0.656 230.142654 0.315 256.052551 2.76 301.110596 10.297 END IONS BEGIN IONS TITLE=CCMSLIB00010135540 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135540 SCANS=5816 44.013187 7.034 46.065243 4.095 72.044395 2.476 77.038803 0.863 79.054245 1.813 89.038925 0.435 90.046555 0.563 93.057388 0.709 95.049217 0.841 103.054268 44.056 105.045189 0.318 116.049538 1.538 117.038139 0.585 117.057411 100.0 118.065239 1.925 125.015381 3.236 128.026276 6.818 134.060211 3.709 144.055832 2.027 150.010452 0.315 152.026276 74.460999 164.026031 0.37 165.034134 1.183 167.072113 0.313 167.086151 0.756 177.070129 0.712 178.077698 1.142 180.0811 8.452 193.088699 1.405 194.096756 7.602 195.104477 7.54 203.073364 2.66 214.042908 0.68 215.050095 0.798 220.075882 0.355 230.073685 1.753 238.042053 2.52 256.052673 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135541 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135541 SCANS=5817 44.01313 1.442 46.065163 4.839 72.044312 2.631 103.054138 9.977 117.057396 1.506 128.026093 6.277 152.026062 41.832001 173.528259 0.279 180.081863 0.293 194.096375 1.498 195.104263 3.238 230.019714 0.7 230.029892 0.514 230.07312 100.0 230.115891 0.573 230.127121 0.779 256.052094 3.707 301.111084 0.874 END IONS BEGIN IONS TITLE=CCMSLIB00010135542 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135542 SCANS=5818 44.013161 0.504 46.065216 4.842 72.044342 1.166 103.054398 1.402 128.02623 1.92 152.02623 7.718 230.019653 0.788 230.030487 0.658 230.073334 100.0 230.116455 0.468 230.126999 0.656 230.142654 0.315 256.052582 2.76 301.110626 10.297 END IONS BEGIN IONS TITLE=CCMSLIB00010135543 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135543 SCANS=5819 44.979237 14.131 53.038345 3.356 59.048992 52.52 59.052101 0.902 62.014915 0.604 63.022617 13.763 64.017914 0.997 65.0383 3.07 68.012718 0.777 68.996811 0.496 69.033363 0.612 73.010406 61.039001 73.01445 0.982 73.017952 0.709 77.038223 1.764 79.053955 4.029 80.04911 8.485 81.033119 1.237 89.038216 3.71 90.033463 3.536 91.054016 1.78 92.049294 1.763 94.028473 0.645 95.048759 1.267 101.005447 2.684 103.075119 12.197 103.083191 0.526 106.064926 4.987 108.044182 0.843 116.049347 1.693 118.028198 1.156 119.012421 2.232 119.01609 1.141 119.048996 1.698 123.013412 0.593 134.059799 4.272 136.039139 41.726002 137.029556 0.496 137.059814 0.598 138.036942 5.374 139.044952 0.503 144.043961 0.487 149.701874 0.889 149.707611 0.499 149.710251 0.827 149.713577 0.959 149.717422 1.253 149.720993 0.968 149.72348 0.514 149.730713 0.679 150.054886 3.558 162.054901 26.302 162.070602 0.499 166.032318 1.288 173.519592 0.536 173.523392 0.773 173.526154 0.621 173.528717 0.745 180.065979 1.718 190.03241 0.571 206.080963 1.205 208.01947 0.539 208.04277 40.542999 208.065689 0.552 222.058411 3.507 234.058578 1.842 236.038101 0.557 238.107315 4.206 254.048096 9.358 268.063629 1.132 310.110931 3.063 356.012299 0.603 356.115875 100.0 356.219727 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010135544 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135544 SCANS=5820 44.979355 6.554 59.049011 52.52 59.052101 0.902 69.033485 0.612 73.010468 61.039001 73.01445 0.982 73.017952 0.709 79.054169 1.846 80.049347 0.986 91.054184 1.78 92.049454 0.934 101.005447 2.684 103.075127 12.197 103.083191 0.526 106.065056 4.987 116.049515 0.942 119.01609 1.141 119.049179 1.698 134.059921 4.272 136.039261 41.726002 137.059814 0.598 138.037079 3.396 150.054886 3.558 162.054932 26.302 166.032242 1.288 173.519592 0.536 173.523254 0.773 173.525192 0.596 180.065979 1.718 190.03241 0.571 206.080963 1.205 208.042877 40.542999 222.058411 3.507 234.058578 1.842 236.038101 0.557 238.107315 4.206 254.04808 9.358 268.063629 1.132 310.110931 3.063 356.012299 0.603 356.115875 100.0 356.219727 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010135545 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135545 SCANS=5821 44.979355 10.738 59.049049 70.207001 59.052059 1.222 69.03347 1.003 73.010483 100.0 73.01445 1.608 73.017952 1.162 79.054169 3.024 80.049347 1.615 91.054131 2.916 92.049454 1.53 101.005432 2.631 103.075272 5.397 106.065071 8.17 116.049515 1.543 119.049263 2.782 134.059921 6.998 136.039291 68.359001 138.037079 5.564 150.054932 4.379 162.055038 15.454 166.032196 2.11 173.519592 0.878 173.522629 1.267 180.066391 1.05 190.03241 0.935 208.042999 40.469002 222.058395 1.238 254.048752 2.037 END IONS BEGIN IONS TITLE=CCMSLIB00010135546 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135546 SCANS=5822 59.048748 4.465 73.010406 0.549 103.074806 3.689 136.039017 0.716 150.054337 0.611 162.054474 2.945 173.524094 0.578 206.080566 1.205 208.042313 0.959 222.057404 0.639 238.107193 4.206 254.047562 3.781 268.063354 1.132 310.110535 2.703 356.012299 0.603 356.115845 100.0 356.219727 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010135547 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135547 SCANS=5823 44.979359 3.005 59.049 100.0 59.052139 1.718 69.033501 0.993 73.010445 56.278999 91.054359 1.086 101.005455 5.111 103.075188 23.224001 103.083191 1.001 106.065018 4.366 119.01609 2.172 119.049065 2.399 134.059906 6.657 136.039215 59.493 137.059814 1.138 150.054947 6.775 162.054947 50.078999 166.032349 1.207 173.525192 1.134 180.065826 3.271 206.081497 1.708 208.042831 77.195999 222.058594 6.677 234.058578 3.507 236.038101 1.06 238.107666 2.924 254.048203 17.818001 268.06427 0.932 310.111267 5.832 356.116241 4.668 END IONS BEGIN IONS TITLE=CCMSLIB00010135548 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135548 SCANS=5824 44.979385 10.738 59.049084 70.207001 59.052059 1.222 69.03347 1.003 73.010513 100.0 73.01445 1.608 73.017952 1.162 79.054169 3.024 80.049347 1.615 91.054131 2.916 92.049454 1.53 101.005432 2.631 103.075272 5.397 106.065132 8.17 116.049515 1.543 119.049263 2.782 134.059998 6.998 136.039337 68.359001 138.037125 5.564 150.055023 4.379 162.055099 15.454 166.032196 2.11 173.522629 1.267 180.066391 1.05 190.03241 0.935 208.043045 40.469002 222.058395 1.238 254.048752 2.037 END IONS BEGIN IONS TITLE=CCMSLIB00010135549 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135549 SCANS=5825 59.048752 4.465 73.010406 0.549 103.074814 3.689 136.039017 0.716 150.054337 0.611 162.054459 2.945 206.080566 1.205 208.042313 0.959 222.057404 0.639 238.107193 4.206 254.047745 3.781 268.063354 1.132 310.110779 2.703 356.012299 0.603 356.115845 100.0 356.219727 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010135550 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135550 SCANS=5826 44.979359 3.005 59.049026 100.0 59.052139 1.718 69.033501 0.993 73.010475 56.278999 91.054359 1.086 101.005455 5.111 103.075226 23.224001 103.083191 1.001 106.065041 4.366 119.01609 2.172 119.049065 2.399 134.059921 6.657 136.039246 59.493 137.059814 1.138 150.055054 6.775 162.054977 50.078999 166.032349 1.207 173.525772 1.103 180.065826 3.271 206.081497 1.708 208.042847 77.195999 222.05864 6.677 234.058578 3.507 236.038101 1.06 238.107666 2.924 254.048187 17.818001 268.06427 0.932 310.111267 5.832 356.116241 4.668 END IONS BEGIN IONS TITLE=CCMSLIB00010135551 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135551 SCANS=5827 43.02895 0.636 55.053947 1.033 67.028778 0.483 67.053841 4.633 69.069473 0.743 70.039658 1.741 75.994499 1.622 82.064735 1.355 84.080429 1.424 89.038162 0.416 90.04612 0.445 91.053879 1.461 93.069489 1.11 94.064758 0.863 95.08519 17.490999 100.989822 4.1 103.005417 3.414 104.04921 0.669 112.075333 8.003 116.049217 1.375 117.057037 6.666 118.064842 4.096 128.000763 4.187 131.059952 0.448 133.075378 0.436 139.049988 0.609 140.049332 2.011 141.057053 6.536 142.052429 0.841 143.06015 4.058 149.01506 5.611 149.7117 1.018 149.715851 0.779 149.719818 0.82 149.722229 0.55 155.059967 1.231 159.055023 0.868 161.070801 0.952 165.044525 2.964 166.052505 3.469 167.060257 1.294 168.055374 0.499 168.068146 0.73 169.076263 1.347 173.515289 0.364 173.517471 0.599 173.519928 0.689 173.522186 0.732 173.527924 0.665 173.532043 0.432 174.010498 1.89 176.026184 5.578 177.065979 0.634 182.071381 0.464 183.078781 0.723 192.055695 1.997 193.063446 5.252 201.021286 3.55 203.037048 3.371 204.044922 0.949 204.076553 1.084 209.082397 1.632 210.066284 0.549 210.090164 1.851 218.048065 1.15 219.032303 1.538 228.032516 7.351 232.10849 0.487 245.000214 0.707 245.058807 100.0 245.0802 1.959 245.105164 0.671 245.117981 0.681 247.09845 0.859 249.13446 6.137 250.118408 2.274 257.058167 0.529 271.07486 1.318 283.074799 3.761 339.13678 28.575001 339.172821 0.43 569.253357 0.514 587.263184 2.203 END IONS BEGIN IONS TITLE=CCMSLIB00010135552 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135552 SCANS=5828 55.053883 0.972 67.053818 4.633 69.069473 0.743 82.064697 1.355 84.080368 0.786 93.069489 1.11 94.064705 0.863 95.085175 17.490999 103.005363 1.091 112.075294 8.003 118.06469 0.765 133.075378 0.436 139.049988 0.609 143.060104 1.752 159.054825 0.868 161.070648 0.952 173.518494 0.599 176.026031 1.529 177.065979 0.634 201.021347 0.413 203.036957 1.458 204.045212 0.591 204.076462 1.084 209.082687 0.929 210.0905 0.748 218.047867 0.558 219.032166 0.403 228.032578 2.193 245.000137 0.707 245.058731 100.0 245.0802 1.959 245.105164 0.671 245.117981 0.681 247.09845 0.859 249.134415 6.137 250.118271 2.274 257.058167 0.529 271.07486 1.318 283.074799 3.761 339.136749 28.575001 339.172821 0.43 569.253357 0.514 587.263184 2.203 END IONS BEGIN IONS TITLE=CCMSLIB00010135553 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135553 SCANS=5829 55.053883 0.972 67.053818 4.633 69.069473 0.743 82.064697 1.355 84.080368 0.786 93.069489 1.11 94.064705 0.863 95.085114 17.490999 103.005363 1.091 112.075279 8.003 118.06469 0.765 133.075378 0.436 139.049988 0.609 143.060104 1.752 159.054825 0.868 161.070648 0.952 176.026031 1.529 177.065979 0.634 201.021347 0.413 203.036957 1.458 204.045212 0.591 204.076538 0.633 209.082687 0.929 210.0905 0.748 218.047867 0.558 219.032166 0.403 228.032578 2.193 245.000198 0.707 245.058838 100.0 245.10582 0.481 245.118271 0.636 247.09845 0.859 250.118362 0.531 257.058167 0.529 271.07486 1.318 283.074951 3.761 END IONS BEGIN IONS TITLE=CCMSLIB00010135554 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135554 SCANS=5830 95.085342 5.798 112.075409 1.192 173.519318 0.606 204.076416 1.097 245.000061 0.575 245.058609 100.0 245.0802 1.982 245.104706 0.679 245.117706 0.688 249.134369 6.209 250.118256 2.301 271.07489 0.57 283.074371 1.289 339.136627 28.91 339.172821 0.435 569.251282 0.52 END IONS BEGIN IONS TITLE=CCMSLIB00010135555 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135555 SCANS=5831 95.085487 2.578 173.517502 2.767 245.058853 69.739998 249.134537 12.751 339.136963 100.0 569.256287 2.046 587.263184 12.276 END IONS BEGIN IONS TITLE=CCMSLIB00010135556 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135556 SCANS=5832 41.038517 7.367 43.054241 0.144 44.04932 2.272 50.015118 0.438 51.0229 13.592 52.030735 0.203 53.038445 4.049 55.054077 37.307999 55.057068 1.072 55.060284 0.456 56.012993 8.247 56.049343 2.734 62.015034 0.148 63.022785 0.864 65.038414 10.933 67.04921 0.514 67.05394 72.023003 67.056168 0.305 67.058167 1.601 67.060287 1.685 67.06234 0.63 70.028564 0.182 70.064804 0.459 77.038406 5.831 78.046288 0.631 79.053993 1.717 80.06176 2.096 87.054947 7.831 91.054039 28.457001 91.056572 0.383 93.069672 15.156 93.073128 0.146 95.048958 11.593 95.081726 0.258 95.085289 100.0 95.088173 1.245 95.091858 1.905 95.096176 1.607 95.099197 0.911 95.103645 0.401 96.080635 0.544 99.055031 12.54 101.002846 3.698 102.998611 3.854 105.04454 0.804 110.096123 1.086 112.075577 0.285 112.111824 1.116 138.091248 0.609 139.086502 0.661 149.721298 0.332 181.133636 46.213001 181.170853 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010135557 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135557 SCANS=5833 41.038479 7.367 44.04932 2.272 53.038364 4.049 55.053997 37.307999 55.057228 1.072 55.060284 0.456 56.012909 1.393 56.049244 1.024 65.038322 6.655 67.04921 0.514 67.053879 72.023003 67.058167 1.601 67.060287 1.685 67.06234 0.63 70.064804 0.459 77.038269 0.812 79.053886 1.583 80.061699 2.096 87.054947 7.831 91.053894 4.354 93.069557 14.935 95.04882 4.316 95.085197 100.0 95.091858 1.905 95.096176 1.607 95.099197 0.911 95.103645 0.401 96.080635 0.544 99.054985 12.54 101.002846 3.698 102.998611 3.854 105.044518 0.804 110.096123 1.086 112.075577 0.285 112.111824 1.116 138.091248 0.609 139.086502 0.661 149.721298 0.332 181.133636 46.213001 181.170853 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010135558 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135558 SCANS=5834 44.049301 0.698 55.053986 2.594 56.049263 0.406 67.053864 33.346001 67.058182 0.869 67.060257 0.762 70.064835 0.459 87.054939 7.831 91.054031 0.453 93.069542 7.683 95.085182 100.0 95.091873 1.905 95.096138 1.607 95.099152 0.911 95.103645 0.401 96.080635 0.544 99.054985 12.54 101.002808 3.698 102.998619 3.854 110.096046 1.086 112.075485 0.285 112.111771 1.116 138.091248 0.609 139.086411 0.661 149.721298 0.332 181.133636 46.213001 181.170853 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010135559 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135559 SCANS=5835 41.038483 11.208 44.049339 3.456 53.038368 6.16 55.054001 56.759998 55.057228 1.631 55.058743 1.305 55.060284 0.693 56.012909 2.12 56.049252 1.557 65.038322 10.124 67.049202 0.552 67.053902 100.0 67.058151 2.316 67.060303 2.088 67.062347 0.958 77.038269 1.235 79.053894 2.409 80.061707 3.189 87.05497 2.599 91.053871 6.625 93.069565 9.207 95.04882 6.567 95.085243 8.449 99.054939 2.143 105.044518 1.224 END IONS BEGIN IONS TITLE=CCMSLIB00010135560 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135560 SCANS=5836 41.038464 1.201 44.049301 1.668 53.038349 0.84 55.053986 12.54 56.049217 0.764 65.0383 1.183 67.049217 0.633 67.053871 88.764 67.058182 1.973 67.060295 2.077 67.062332 0.764 70.064751 0.38 79.053856 0.443 80.061676 0.821 87.054955 8.492 91.053909 1.763 93.069565 18.406 95.048851 0.718 95.085205 100.0 95.091835 1.777 95.096222 1.643 95.099251 0.968 99.054993 11.849 101.002968 1.267 102.998573 1.332 110.096237 0.959 112.075676 0.331 112.111908 0.794 139.086624 0.671 181.133682 11.846 END IONS BEGIN IONS TITLE=CCMSLIB00010135561 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140651-18-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 INCHI=InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ INCHIAUX=AYZRKFOEZQBUEA-OUKQBFOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135561 SCANS=5837 41.026047 0.168 42.033813 0.621 43.029041 7.312 44.013081 0.365 44.036766 0.496 45.987114 0.368 51.022873 0.868 53.002151 0.467 53.038517 7.834 54.009968 0.218 54.033772 0.878 54.046352 0.296 55.017788 0.379 55.041546 0.162 55.054165 0.288 57.044598 0.461 58.039944 0.205 61.010429 2.074 63.022816 0.483 64.030663 0.173 65.038406 35.234001 65.042183 0.633 65.044502 0.488 67.028824 0.897 67.054108 0.344 68.012894 1.075 69.044426 0.927 70.039757 2.74 71.047691 0.39 74.0149 0.167 75.022827 0.209 77.038368 1.924 78.033653 0.424 79.041473 0.395 80.012924 0.209 80.049301 27.382999 80.051437 0.522 81.033302 11.219 81.057121 3.675 82.040939 1.251 83.047798 0.365 84.055473 0.8 90.033752 0.17 93.033356 2.035 94.040993 0.625 94.06498 1.333 95.048904 5.75 95.060211 0.165 96.044151 0.846 97.050758 0.699 98.058571 0.916 99.066299 8.603 104.049232 2.909 105.033257 8.592 105.044495 1.849 106.028511 2.752 107.036362 0.47 108.044205 24.282 108.046379 0.281 109.049767 0.171 109.052055 59.705002 109.055504 0.632 109.057785 0.262 109.061203 0.386 110.059952 0.729 111.043869 20.549 111.046021 0.354 112.061592 3.096 120.044235 2.279 120.055527 0.179 121.039467 21.296 121.075783 0.871 122.059891 6.983 122.070824 0.604 123.055145 1.253 124.061775 0.317 125.056778 0.963 129.044495 0.171 130.039841 0.154 131.059875 0.395 132.044266 2.784 132.055374 0.975 132.068161 0.433 133.039429 2.583 133.051849 0.409 133.063385 0.166 134.04718 0.415 135.055618 0.244 142.039841 0.159 143.983292 0.572 147.055328 2.752 148.050262 0.433 148.063232 0.348 149.058289 0.945 149.711823 0.261 149.714386 0.502 149.717896 0.443 149.719971 0.152 150.054352 0.242 150.066086 3.932 158.034607 1.888 159.006454 4.699 160.050385 7.852 173.05835 0.645 173.523361 0.292 173.526672 0.256 174.065796 0.399 175.061371 1.292 177.077057 0.439 185.045883 0.69 191.104126 0.517 200.999176 0.572 201.088257 0.167 202.061096 0.339 202.063354 0.214 202.072159 52.929001 219.009964 1.687 219.048767 0.632 219.059158 0.504 219.098999 100.0 219.148499 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010135562 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140651-18-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 INCHI=InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ INCHIAUX=AYZRKFOEZQBUEA-OUKQBFOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135562 SCANS=5838 42.033794 0.621 43.02898 4.506 44.036766 0.496 45.987114 0.368 51.022762 0.408 53.038395 0.684 57.044598 0.461 61.010429 2.074 65.0383 29.191 65.042183 0.633 65.044502 0.488 67.028824 0.897 68.012779 0.673 69.044426 0.927 70.039757 2.74 71.047691 0.39 77.03833 1.924 80.049141 3.638 81.033127 5.778 81.057037 0.695 82.039932 0.409 83.047798 0.365 84.055473 0.8 93.033394 2.035 94.040901 0.625 94.064964 1.333 95.048859 5.75 96.04406 0.711 97.050758 0.699 98.058571 0.916 99.066299 8.603 104.04921 2.909 105.033226 8.592 105.044456 1.849 106.028488 1.048 108.044159 11.398 109.05201 20.773001 109.061203 0.386 110.060074 0.644 111.043839 15.245 112.061577 3.096 120.04425 1.067 121.03949 21.296 121.07576 0.446 122.059914 6.983 122.06987 0.272 123.055214 1.253 124.061775 0.317 125.056778 0.963 131.059875 0.395 132.044296 2.784 132.055267 0.411 132.068161 0.433 133.039444 2.562 133.051849 0.409 134.047104 0.361 135.055618 0.244 143.983292 0.572 147.05542 2.752 148.063232 0.348 149.058578 0.292 150.054352 0.242 150.066315 1.569 158.034714 0.285 159.00647 4.699 160.050415 7.852 173.05838 0.645 173.526672 0.256 174.065796 0.399 175.061462 0.77 177.077057 0.439 185.046356 0.479 191.104126 0.517 200.999176 0.572 202.072296 24.473 219.009964 1.687 219.048767 0.632 219.059158 0.504 219.098999 100.0 219.148499 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010135563 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140651-18-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 INCHI=InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ INCHIAUX=AYZRKFOEZQBUEA-OUKQBFOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135563 SCANS=5839 42.033707 2.126 43.028946 15.436 44.036766 1.698 45.987114 1.259 51.022762 1.396 53.038395 2.342 57.044598 1.578 61.010349 7.107 65.038292 100.0 65.042183 2.168 65.044502 1.672 67.028824 3.073 68.012779 2.307 69.044334 3.174 70.03965 9.387 71.047607 1.336 77.038315 6.59 80.049141 12.463 81.033112 19.792999 81.057037 2.381 82.039932 1.4 83.047798 1.249 93.033203 6.97 94.040909 2.141 94.064896 4.568 95.048813 19.697001 96.044067 2.436 98.058327 3.122 99.066223 29.473 104.049103 9.966 105.033157 29.436001 105.044456 6.333 106.028488 3.591 108.04406 39.048 109.051918 71.165001 109.061203 1.323 111.043762 52.224998 112.061546 1.249 120.044235 3.654 121.039375 41.993 122.059845 8.324 123.054916 1.697 132.044144 4.292 132.055267 1.409 132.068069 1.482 133.039444 8.778 133.051849 1.403 134.047104 1.236 143.983292 1.959 147.056061 1.232 159.006592 2.539 160.050308 6.846 202.071976 1.503 END IONS BEGIN IONS TITLE=CCMSLIB00010135564 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140651-18-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 INCHI=InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ INCHIAUX=AYZRKFOEZQBUEA-OUKQBFOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135564 SCANS=5840 42.03392 1.265 43.029167 2.397 61.010624 2.427 65.038544 3.167 69.044594 1.464 70.039894 7.477 71.047783 1.073 77.038452 0.696 80.049179 0.698 81.033386 0.778 84.055573 2.25 93.033615 2.746 94.040871 0.732 94.065193 1.109 95.049065 3.35 96.044052 0.92 97.050865 1.966 98.058723 2.576 99.066429 19.156 104.049416 4.107 105.03344 7.268 108.044296 29.48 109.052139 56.096001 110.060074 1.812 111.044014 22.858 112.061707 8.708 120.044281 1.759 121.039589 59.887001 121.07576 1.254 122.060013 19.636999 122.06987 0.765 123.055305 3.524 124.061775 0.892 125.056999 2.709 131.059875 1.111 132.044403 7.83 132.068298 0.779 133.03949 1.239 133.051849 1.035 135.055618 0.687 147.055481 7.739 148.063232 0.979 149.058578 0.822 150.054352 0.681 150.066345 4.411 158.034714 0.803 159.006561 13.213 160.050507 22.080999 173.05838 1.815 173.526672 0.72 174.066467 1.122 175.061462 2.165 177.077057 1.235 185.046356 1.346 191.104004 1.144 202.072342 68.820999 219.009308 0.69 219.099075 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135565 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=140651-18-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1 INCHI=InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ INCHIAUX=AYZRKFOEZQBUEA-OUKQBFOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135565 SCANS=5841 70.03968 1.118 84.055313 0.487 93.033905 0.349 97.050552 0.346 98.058815 0.339 99.066216 2.005 108.044067 3.911 109.051903 7.266 111.043716 1.846 112.061378 1.871 121.039383 6.207 122.059723 2.725 123.055313 0.397 125.056541 0.874 132.044174 1.171 147.05513 1.405 150.066254 0.581 159.006317 3.21 160.050262 2.982 174.065094 0.376 191.104233 0.517 200.999176 0.572 202.072235 18.162001 219.010056 1.687 219.048767 0.632 219.059158 0.504 219.098969 100.0 219.148499 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010135566 PEPMASS=315.076 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=MCE-DRUG NAME=AAI101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1nn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)cc1 INCHI=InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1 INCHIAUX=HFZITXBUTWITPT-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135566 SCANS=5842 41.038563 1.926 42.033798 1.543 43.017811 18.674999 43.054188 2.679 51.0229 0.583 53.002144 1.182 53.03849 6.284 54.033833 0.373 55.017803 0.575 55.05415 12.777 56.049419 0.669 57.033367 1.108 65.038437 0.963 67.041389 1.791 67.054039 2.577 68.012909 17.612 68.049248 3.937 68.061829 1.258 69.033325 0.508 69.069733 1.756 70.028603 1.738 70.064896 6.821 71.012665 0.891 71.04892 19.177 74.005669 0.583 79.054008 3.012 80.049248 6.301 81.033264 4.818 81.057091 5.204 82.064873 2.443 84.055382 100.0 84.057945 0.974 84.060936 1.281 84.064445 1.449 84.067032 1.115 93.057167 0.551 94.064919 29.322001 95.048904 1.049 95.072723 6.085 96.044189 1.637 96.055496 0.527 96.080566 23.768 97.028236 0.556 98.036049 3.348 98.060028 0.85 99.043854 64.737 99.046761 0.508 99.050568 0.922 101.005051 0.649 108.044144 1.959 112.075592 0.585 114.05481 1.182 122.059853 28.896 122.070816 1.709 123.06768 11.906 124.075485 8.956 126.054733 3.488 138.102585 0.616 140.070389 13.605 140.08197 1.882 149.715942 1.142 149.717987 0.545 166.049637 0.739 168.048904 0.655 168.065414 29.878 168.082611 0.686 173.521149 0.946 173.523285 0.924 173.526199 0.486 173.529495 0.615 177.113693 1.695 178.12149 1.469 179.129013 1.123 181.084488 5.577 182.092453 36.504002 184.060425 6.249 186.07608 4.657 187.02951 0.878 188.037506 6.134 190.016174 0.751 205.108521 1.243 206.116226 1.479 223.082718 3.302 223.118698 0.838 249.097702 0.951 250.105881 2.254 315.075592 69.807999 315.108276 0.99 315.116394 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135567 PEPMASS=315.076 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=MCE-DRUG NAME=AAI101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1nn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)cc1 INCHI=InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1 INCHIAUX=HFZITXBUTWITPT-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135567 SCANS=5843 41.038498 1.926 42.033695 1.314 43.017715 18.361 43.054092 1.363 53.038338 4.301 55.054016 3.604 57.033302 1.108 67.041344 1.791 67.053947 2.577 68.012733 5.413 68.049156 3.937 68.061829 1.258 70.06488 6.821 71.012665 0.891 71.04882 19.177 74.005669 0.583 79.053902 2.147 80.049126 4.38 81.03315 4.818 81.0569 2.328 82.064827 2.443 84.055328 100.0 84.060936 1.281 84.064445 1.449 84.067032 1.115 94.064819 29.322001 95.048653 0.801 95.072701 6.085 96.044128 1.637 96.080521 23.768 98.035973 2.767 98.060028 0.85 99.043747 64.737 99.050568 0.922 101.005051 0.649 108.044121 1.959 112.075638 0.585 114.05481 1.182 122.059822 22.83 122.070351 1.095 123.06768 11.906 124.075478 8.956 126.054733 3.488 140.070389 13.605 140.08197 1.882 166.049637 0.739 168.048904 0.655 168.065414 29.878 168.082611 0.686 173.520981 0.946 173.529495 0.615 177.113693 1.695 178.12149 1.469 179.129013 1.123 181.084488 5.577 182.092468 36.504002 184.060425 6.249 186.07608 4.657 187.02951 0.878 188.037506 6.134 190.016174 0.751 205.108521 1.243 206.116226 1.479 223.082718 3.302 223.118698 0.838 249.097702 0.951 250.105881 2.254 315.075592 69.807999 315.108276 0.99 315.116394 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135568 PEPMASS=315.076 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=MCE-DRUG NAME=AAI101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1nn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)cc1 INCHI=InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1 INCHIAUX=HFZITXBUTWITPT-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135568 SCANS=5844 41.038498 2.182 42.033695 1.489 43.017715 20.799 43.054092 1.544 53.038338 4.872 55.054016 4.083 57.033302 1.255 67.041298 2.029 67.053947 2.919 68.012733 6.131 68.049133 4.46 68.061775 1.425 70.064827 3.269 71.04882 21.724001 79.053864 2.432 80.049149 4.962 81.03315 5.458 81.0569 2.637 82.064766 1.747 84.05526 100.0 84.060875 1.451 84.064445 1.642 84.067017 1.1 94.064781 33.216 95.048653 0.908 95.072632 1.47 96.044128 1.855 96.080437 7.49 98.035973 3.134 98.059998 0.963 99.043709 73.334 99.050568 1.044 108.044037 1.151 114.054733 1.339 122.059753 12.027 122.070641 1.241 126.054733 0.877 182.092575 2.755 END IONS BEGIN IONS TITLE=CCMSLIB00010135569 PEPMASS=315.076 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=MCE-DRUG NAME=AAI101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1nn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)cc1 INCHI=InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1 INCHIAUX=HFZITXBUTWITPT-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135569 SCANS=5845 43.017696 1.129 67.041443 0.855 68.049309 0.62 68.061897 0.927 70.064873 6.821 71.012665 0.891 71.04882 2.229 74.005669 0.583 79.054047 0.552 80.049042 1.324 82.064857 2.443 84.055298 100.0 84.061401 0.972 84.067024 1.115 94.064827 16.226 95.072678 6.085 96.080482 23.768 98.060066 0.591 99.043762 43.409 101.005051 0.649 108.044136 1.959 112.075638 0.585 114.054932 0.736 122.059814 22.83 122.069954 0.792 123.067665 9.441 124.075455 6.489 126.054695 3.488 140.070358 10.755 140.081818 1.631 166.049637 0.739 168.048904 0.655 168.065445 24.478001 168.082611 0.686 173.529495 0.615 177.113907 1.695 178.121674 1.004 181.084457 5.577 182.092514 36.504002 184.06044 6.249 186.076218 1.885 187.02951 0.878 188.037582 2.445 190.016174 0.751 205.108185 0.601 206.116684 1.057 223.082901 3.302 223.118774 0.65 249.097397 0.592 250.105865 1.049 315.076233 8.486 315.116394 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135570 PEPMASS=315.076 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=MCE-DRUG NAME=AAI101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1nn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)cc1 INCHI=InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1 INCHIAUX=HFZITXBUTWITPT-YWVKMMECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135570 SCANS=5846 70.064957 3.12 82.064835 1.431 84.055435 100.0 84.060547 1.107 84.067078 0.819 94.064987 6.68 95.072792 3.173 96.080597 20.673 99.043884 13.393 108.044174 0.88 122.059891 13.507 123.067696 13.523 124.075493 10.172 126.05481 1.845 140.070404 15.453 140.082092 2.138 168.065384 33.935001 173.520981 1.074 177.113297 1.058 178.121353 1.669 179.129013 1.275 181.084549 2.817 182.092392 26.482 184.060394 5.993 186.076035 5.289 188.037476 6.967 205.108688 1.412 206.115891 1.68 223.082367 1.968 223.118637 0.952 249.097885 1.08 250.105881 2.56 315.0755 79.287003 315.108276 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010135571 PEPMASS=523.193 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=MCE-DRUG NAME=Ticagrelor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 INCHIAUX=OEKWJQXRCDYSHL-FNOIDJSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135571 SCANS=5847 43.017799 1.318 45.033329 2.717 51.004028 3.071 51.022865 1.753 53.038406 1.842 55.017609 0.722 55.029007 0.366 57.013424 7.562 57.033218 3.026 58.130527 0.72 58.134007 0.856 59.029053 0.613 59.989937 2.09 61.028194 0.685 62.014957 0.334 63.022812 3.808 67.028839 1.49 68.049011 1.128 69.03315 4.156 71.012505 2.143 71.048843 1.69 73.028038 8.968 75.003906 2.646 77.016541 0.911 77.019562 1.815 77.038429 0.804 80.04908 1.832 81.013336 4.288 81.033157 10.481 82.064728 1.755 83.028999 12.391 83.048622 0.799 84.05513 0.939 86.0149 0.366 87.022736 1.289 87.043762 2.136 89.022995 1.562 93.044449 0.925 94.039787 0.498 95.048943 1.226 95.060242 0.791 96.044075 3.866 97.028107 2.656 98.059799 1.54 99.043793 8.125 101.019562 10.466 102.046257 1.619 103.054047 0.516 105.013367 0.418 107.028976 10.387 107.060257 1.133 108.055382 0.691 108.985321 0.344 113.038452 1.244 113.059608 1.033 119.062569 1.135 120.036942 0.376 120.055412 1.37 123.022781 0.484 125.019569 1.399 125.059563 1.721 126.011833 2.669 126.027344 0.866 127.035164 49.207001 127.037468 0.617 131.028976 1.815 132.036804 0.559 132.055389 0.653 133.044647 61.504002 133.046982 0.607 133.050629 0.528 133.063324 0.559 135.055374 0.698 137.016037 0.781 138.027405 0.356 139.007202 1.58 140.015244 1.227 141.022842 3.005 141.05191 1.104 142.031021 0.988 143.038498 1.321 146.071136 0.865 149.715622 1.862 149.71817 1.237 150.012466 0.702 151.007004 2.699 151.020752 0.777 151.035217 12.767 152.027618 1.183 152.043045 0.689 153.022797 7.062 153.038376 2.093 153.043518 0.488 153.050858 100.0 153.058273 0.811 155.03862 1.411 158.039688 0.517 162.01149 0.702 164.028137 0.777 165.051331 0.615 166.030762 3.821 166.045044 1.101 167.038635 1.653 168.06189 6.057 169.017456 0.901 169.053802 0.859 170.077423 2.382 173.521439 1.411 173.524658 1.584 173.52713 1.431 173.531387 1.127 174.066772 0.733 175.099182 0.89 178.044907 1.329 179.038651 2.17 179.054077 0.65 180.06218 1.388 181.05452 1.35 183.033386 0.64 183.070679 1.228 190.046387 1.918 191.039474 1.529 192.045013 0.604 192.062119 3.391 193.055649 2.418 194.038971 0.947 194.064285 0.611 195.033676 0.905 195.070923 2.932 197.084976 0.898 203.039307 0.933 205.055481 1.396 206.039124 0.97 207.0728 1.86 208.078537 2.231 209.049118 0.644 209.085999 1.04 210.018417 0.799 211.065231 1.514 215.041611 0.681 217.05722 4.445 218.064621 1.723 219.073135 3.777 220.08168 0.662 221.087448 0.922 232.068527 2.639 233.0504 3.0 234.084167 5.532 235.100113 1.126 237.08078 0.752 245.086899 0.888 249.029587 1.027 251.045532 0.626 251.096497 0.743 259.07959 1.383 266.056396 0.856 270.08606 0.604 272.098511 0.811 273.061371 0.964 275.096466 0.802 276.041046 2.497 278.05661 1.699 286.114594 0.911 292.058533 0.485 293.067169 10.108 295.083221 4.059 313.096039 0.761 314.110626 1.225 317.069305 0.875 319.084045 1.265 321.099152 2.134 331.08493 0.867 335.115265 2.88 337.131561 1.342 345.098785 1.808 363.1203 1.221 363.149567 1.066 373.093872 1.482 415.137238 0.771 415.142761 0.799 453.14151 0.865 495.186035 3.273 523.192566 35.174 END IONS BEGIN IONS TITLE=CCMSLIB00010135572 PEPMASS=523.193 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=MCE-DRUG NAME=Ticagrelor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 INCHIAUX=OEKWJQXRCDYSHL-FNOIDJSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135572 SCANS=5848 43.017715 1.306 45.033329 4.657 53.038353 3.157 55.017609 1.237 57.033218 5.186 58.130527 1.235 58.134007 1.468 59.989937 3.581 61.028194 1.175 67.028732 2.555 68.049011 1.933 69.03315 7.123 71.012474 3.673 71.048782 2.896 73.028038 15.37 77.016541 1.561 80.04908 3.14 81.033157 17.962999 82.064728 3.008 83.048622 1.37 84.05513 1.61 87.043762 3.661 89.022995 2.677 93.044449 1.586 95.060242 1.356 96.044075 6.626 97.028107 4.552 98.0597 2.64 99.043747 13.925 107.060257 1.942 108.055382 1.185 113.059608 1.771 119.062569 1.946 120.055374 2.347 125.059563 2.95 126.011826 4.574 127.035126 71.568001 132.055389 1.119 133.044632 47.431999 135.055374 1.196 137.016037 1.339 139.007202 2.708 140.015244 2.104 141.022842 5.15 141.05191 1.892 142.031158 1.693 143.038498 2.265 146.071136 1.483 150.012466 1.203 151.007004 4.626 151.020752 1.331 151.035156 21.014 152.027756 2.027 153.022751 9.81 153.050888 100.0 155.03862 2.419 162.01149 1.203 164.028137 1.332 165.051331 1.054 166.030792 6.549 166.045044 1.887 167.038635 2.834 168.061874 10.382 169.017456 1.544 169.053802 1.471 170.077423 4.082 173.521332 2.419 173.52713 2.452 173.531387 1.932 174.066772 1.256 175.099182 1.525 178.044907 2.277 179.038681 3.719 179.054077 1.115 180.06218 2.379 181.05452 2.313 183.033386 1.097 183.070679 2.104 190.046494 3.286 191.039474 2.621 192.045013 1.035 192.062119 5.812 193.055649 4.145 194.038971 1.623 194.064285 1.047 195.033676 1.552 195.070923 5.025 197.084976 1.539 203.039307 1.6 205.055481 2.393 206.039124 1.663 207.0728 3.187 208.078537 3.823 209.049118 1.104 209.085999 1.782 210.018417 1.37 211.065231 2.595 215.041611 1.167 217.05722 7.618 218.064621 2.953 219.073135 6.474 220.08168 1.135 221.087448 1.58 232.068619 4.524 233.0504 5.142 234.08429 9.482 235.100113 1.929 237.08078 1.289 245.086899 1.522 249.029587 1.76 251.045532 1.073 251.096497 1.274 259.080139 2.37 266.056396 1.467 270.08606 1.036 272.098511 1.39 273.061371 1.652 275.096466 1.375 276.041046 4.279 278.05661 2.912 286.114594 1.561 293.067841 16.326 295.083344 6.956 313.096039 1.304 314.110626 2.1 317.069305 1.5 319.084045 2.168 321.099152 3.658 331.08493 1.485 335.115265 4.937 337.131561 2.301 345.098785 3.098 363.1203 2.093 363.149567 1.828 373.093872 2.541 415.137238 1.321 415.142761 1.37 453.14151 1.482 495.186035 5.61 523.192566 60.284 END IONS BEGIN IONS TITLE=CCMSLIB00010135573 PEPMASS=523.193 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=MCE-DRUG NAME=Ticagrelor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 INCHIAUX=OEKWJQXRCDYSHL-FNOIDJSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135573 SCANS=5849 43.017715 1.306 45.033333 4.657 53.038319 3.157 55.017609 1.237 57.033211 5.093 59.989944 3.581 61.028194 1.175 67.028732 2.555 68.048882 1.933 69.03318 7.123 71.012444 3.673 71.048813 1.912 73.028015 15.352 77.016541 1.561 80.049042 3.14 81.033157 12.843 82.064705 3.008 83.048622 1.37 84.05513 1.61 87.043777 2.511 89.022942 2.538 93.044449 1.586 95.060242 1.356 96.04409 6.626 97.028191 3.735 98.059731 2.185 99.043823 8.335 107.06015 1.942 108.055382 1.185 119.061653 1.264 120.055313 2.347 125.059608 1.804 126.011871 4.574 127.035118 71.568001 132.055389 1.119 133.044632 47.431999 135.055374 1.196 137.016037 1.339 139.007233 2.708 140.015244 2.104 141.022858 4.802 141.051224 1.87 142.031097 1.693 143.038361 1.681 146.071136 1.483 150.012466 1.203 151.007004 4.626 151.020752 1.331 151.035187 21.014 152.027756 2.027 153.022812 9.81 153.050888 100.0 155.038528 2.419 162.01149 1.203 164.028137 1.332 165.051331 1.054 166.030792 6.549 166.045044 1.887 167.038849 2.834 168.061935 10.382 169.017487 1.544 169.053802 1.471 170.077515 4.082 173.531387 1.932 174.066772 1.256 175.099182 1.525 178.044907 2.277 179.038589 3.719 179.054077 1.115 180.061905 2.379 181.054398 2.313 183.033386 1.097 190.046494 3.286 191.039505 2.621 192.045013 1.035 192.062073 5.812 193.055679 4.145 194.038971 1.623 194.064285 1.047 195.033676 1.552 195.071243 2.035 203.039307 1.6 205.055695 2.393 206.038879 1.423 207.072769 3.187 208.078476 1.312 209.049118 1.104 209.085815 1.712 211.065811 1.613 215.041611 1.167 217.057266 7.618 218.064758 2.953 219.072861 5.949 220.08168 1.135 232.068649 4.524 233.050659 4.072 234.084381 5.876 235.099884 1.222 245.086899 1.522 249.029587 1.76 251.045532 1.073 259.080109 2.37 270.08606 1.036 272.098511 1.39 276.041077 2.579 278.056366 1.948 293.067932 5.096 295.083008 2.794 319.085358 1.033 321.099396 1.719 345.097961 1.164 END IONS BEGIN IONS TITLE=CCMSLIB00010135574 PEPMASS=523.193 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=MCE-DRUG NAME=Ticagrelor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 INCHIAUX=OEKWJQXRCDYSHL-FNOIDJSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135574 SCANS=5850 58.130527 2.048 58.134007 2.435 81.033089 2.789 99.043343 3.157 153.050415 7.04 173.521332 4.012 335.114471 3.184 415.137238 2.191 495.186035 9.307 523.192566 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135575 PEPMASS=523.193 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=MCE-DRUG NAME=Ticagrelor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 INCHIAUX=OEKWJQXRCDYSHL-FNOIDJSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135575 SCANS=5851 45.033325 2.585 53.03841 1.845 57.033222 5.297 59.989922 1.935 68.04921 1.335 69.033112 6.261 71.012505 3.161 71.048767 2.959 73.028061 15.7 80.049133 2.295 81.033165 18.349001 82.064774 1.877 87.043755 3.74 89.023041 2.735 96.04406 6.338 97.02803 4.649 98.059677 2.696 99.043755 14.225 107.06041 1.36 113.059608 1.809 119.063164 1.988 120.055496 1.28 125.05954 3.013 126.011703 1.709 127.035141 40.764999 133.044662 13.687 139.007172 2.171 141.022827 5.261 141.052597 1.932 142.031219 1.53 143.038589 2.314 151.035065 9.344 153.022644 6.199 153.050919 100.0 155.038757 1.473 166.030792 5.699 167.038406 2.658 168.061813 9.096 169.01741 1.323 170.077316 4.09 173.52713 2.505 179.038818 2.703 180.062637 1.443 181.054642 2.124 183.070679 2.149 191.039429 1.507 192.06221 3.126 193.055618 4.054 195.070801 5.133 197.084976 1.572 205.055222 2.002 206.039337 1.699 207.072845 3.139 208.078568 3.906 209.086166 1.82 210.018417 1.399 211.06488 2.651 217.057144 5.667 218.064377 1.828 219.073395 6.613 221.087448 1.614 232.068542 2.465 233.050201 5.253 234.084229 9.686 235.10025 1.971 237.08078 1.317 251.096497 1.301 259.080139 2.299 266.056396 1.499 273.061371 1.688 275.096466 1.404 276.041016 4.371 278.056763 2.975 286.114594 1.594 293.06781 16.677999 295.083496 7.106 313.096039 1.332 314.110626 2.145 317.069305 1.533 319.083435 2.214 321.09903 3.736 331.08493 1.517 335.11557 5.043 337.131561 2.35 345.099091 3.165 363.1203 2.138 363.149567 1.867 373.093872 2.595 415.142761 1.399 453.14151 1.514 END IONS BEGIN IONS TITLE=CCMSLIB00010135576 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135576 SCANS=5852 41.038494 0.109 46.968216 0.111 48.98381 0.348 50.015049 0.101 51.022739 0.629 57.934715 0.098 62.014858 1.699 62.018303 0.082 63.022694 2.413 65.038269 1.983 72.98365 9.083 72.988365 0.169 72.99086 0.146 74.999313 0.393 77.038277 0.713 78.046021 0.356 82.944695 0.673 87.022667 0.384 88.025101 0.087 88.030457 1.681 89.038284 25.236 89.04435 0.474 89.048126 0.348 89.051003 0.236 91.05394 5.161 94.899788 0.12 95.048866 0.57 96.983688 3.363 98.999352 7.386 102.04612 0.628 103.053833 0.164 105.044319 0.123 105.069672 0.093 106.944847 0.339 108.960464 0.143 115.054108 0.59 116.061836 0.145 118.92482 0.067 122.999413 21.457001 123.007881 0.32 123.015671 0.167 123.020088 0.16 124.007271 8.477 124.015617 0.122 125.014961 0.342 126.046158 0.314 127.05397 1.082 128.061783 9.072 129.069641 14.172 129.078659 0.15 129.081451 0.082 129.087097 0.125 129.091675 0.112 132.960495 3.213 137.927933 0.16 139.923492 0.232 145.064835 0.663 149.708054 0.14 149.711731 0.098 149.713745 0.129 149.720016 0.214 149.722961 0.17 152.950882 0.119 154.946411 0.137 155.060425 0.395 157.889954 0.143 158.936142 0.187 158.945282 0.636 158.951569 0.578 158.976227 100.0 159.000748 0.424 159.007309 0.766 159.016037 0.289 159.024765 0.154 162.023193 1.211 172.913879 0.492 173.520691 0.099 173.524277 0.074 189.0215 0.088 190.077972 0.252 190.924438 0.217 196.992142 0.72 203.085999 0.345 204.093552 0.375 205.101685 0.815 212.039307 0.151 213.915085 0.271 225.047485 0.423 240.070816 0.468 241.530457 0.165 246.000137 0.095 250.928406 0.313 274.969421 0.121 275.039032 23.323999 275.094177 0.106 275.109467 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010135577 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135577 SCANS=5853 62.018303 0.186 89.038643 0.206 91.054062 5.919 98.999481 0.501 115.054207 0.682 118.92482 0.152 122.999474 3.699 124.007347 0.748 125.01503 0.374 128.061935 3.178 129.069778 13.316 129.078506 0.178 129.081451 0.184 132.960678 0.32 137.928131 0.174 145.064789 0.487 155.06044 0.467 158.945389 0.683 158.951569 0.598 158.976212 100.0 159.000381 0.366 159.007401 0.765 159.016037 0.304 162.023224 1.205 172.914139 0.631 173.520691 0.223 173.524277 0.168 190.924225 0.491 196.991867 0.83 203.086334 0.204 204.093445 0.208 205.101822 0.864 212.03894 0.205 213.915085 0.613 225.047668 0.456 240.071136 0.354 241.530457 0.373 250.928406 0.708 274.969421 0.274 275.039032 52.749001 275.094177 0.241 275.109467 0.32 END IONS BEGIN IONS TITLE=CCMSLIB00010135578 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135578 SCANS=5854 62.018303 0.186 89.038643 0.206 91.053963 3.717 98.999481 0.501 115.054008 0.483 118.92482 0.152 122.999474 3.699 124.007347 0.748 125.01503 0.374 128.061935 3.178 129.069748 13.316 129.078506 0.178 129.081451 0.184 132.960678 0.32 137.928131 0.174 145.064789 0.487 155.06044 0.467 158.945389 0.683 158.951569 0.598 158.976227 100.0 159.000687 0.366 159.007401 0.765 159.016037 0.304 162.023224 1.205 173.524277 0.168 196.991959 0.339 203.086334 0.204 204.093445 0.208 205.101822 0.864 212.03894 0.205 225.047668 0.456 240.071136 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010135579 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135579 SCANS=5855 91.054077 5.703 129.069778 14.006 158.976257 32.512001 172.914398 0.824 173.520691 0.423 190.923828 0.39 196.991806 0.969 213.915207 1.161 241.530457 0.706 250.92868 1.342 274.969421 0.519 275.039093 100.0 275.094177 0.456 275.109467 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010135580 PEPMASS=292.065 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=MCE-DRUG NAME=Dasotraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1 INCHIAUX=SRPXSILJHWNFMK-MEDUHNTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135580 SCANS=5856 91.054115 14.376 115.054344 1.656 129.069794 27.504999 158.976166 100.0 158.999863 0.541 159.007385 0.784 172.913956 1.533 190.924393 1.192 196.991867 2.016 213.914871 0.905 250.927795 0.782 275.03894 86.339996 END IONS BEGIN IONS TITLE=CCMSLIB00010135581 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135581 SCANS=5857 44.013123 3.037 46.063099 0.135 46.065147 3.299 50.014961 0.406 51.022751 5.761 51.025585 0.231 53.002125 0.181 53.038349 0.471 54.03355 0.229 54.046188 0.318 57.519768 0.187 58.932259 0.219 62.014843 1.248 62.018265 0.229 63.022671 6.874 64.030487 2.729 65.03833 0.949 66.046112 1.822 72.044304 1.775 74.014801 0.39 75.022606 2.702 76.030479 0.289 77.038261 6.121 78.046135 0.245 79.020927 0.521 79.054062 1.564 84.983604 0.246 89.038246 40.474998 89.044449 0.734 89.047958 0.601 89.050957 0.355 90.046104 31.733999 90.052284 0.592 90.05619 0.467 90.058952 0.325 91.053917 0.692 92.049141 0.71 93.056969 7.58 95.048828 4.594 98.014854 0.359 98.999405 1.213 99.022415 0.211 102.046066 0.558 103.054039 27.589001 103.06105 0.358 103.066322 0.334 103.070038 0.197 105.044426 0.886 110.999199 0.313 115.05423 0.311 116.049316 3.147 117.057076 100.0 117.065483 1.641 117.072105 1.556 117.076485 0.96 117.082138 0.318 117.087318 0.187 118.064873 2.958 121.007103 0.181 122.014862 0.683 123.02282 0.308 125.015038 4.836 126.046165 0.867 128.026001 10.306 129.009888 0.694 130.064728 0.186 134.059921 2.312 137.954315 0.638 139.054337 0.334 144.055542 1.358 149.708694 0.245 149.711517 0.38 149.715912 0.453 149.720566 0.325 149.722977 0.198 150.010254 0.15 150.046295 1.604 151.018356 0.459 151.054199 0.891 151.99736 0.386 152.003006 0.32 152.01181 0.177 152.026108 61.421001 152.036514 1.258 152.040497 0.199 152.049393 0.369 152.055008 0.451 152.061981 6.2 153.069931 1.171 154.064697 0.409 161.039001 0.256 162.046539 0.333 164.026077 1.046 165.034088 1.164 165.069412 0.408 167.072601 0.197 167.085815 0.675 173.515533 0.16 173.519043 0.152 173.522049 0.196 173.525436 0.262 176.062103 0.422 177.057022 0.335 177.069778 0.95 178.07782 1.312 180.080902 6.785 181.944351 0.816 193.088593 1.43 194.096481 6.335 195.084061 0.135 195.10434 6.242 199.954987 0.659 201.034317 0.197 201.057297 0.296 202.065155 0.597 203.072937 4.819 213.046677 0.227 214.041885 0.818 215.049423 0.453 215.967926 0.199 220.07605 0.235 223.943802 0.212 228.058273 0.179 230.019638 0.572 230.03035 0.407 230.073318 82.713997 230.116364 0.47 230.127213 0.652 230.142319 0.218 238.041977 4.08 256.052399 5.424 259.958374 0.215 301.110718 7.86 END IONS BEGIN IONS TITLE=CCMSLIB00010135582 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135582 SCANS=5858 44.013123 4.368 46.063099 0.195 46.065147 4.745 62.018265 0.329 72.044304 2.553 77.038528 0.545 79.020927 0.75 79.054123 1.288 89.038818 0.267 93.057076 0.5 95.049179 0.651 103.054131 25.188 103.06086 0.306 116.049484 0.811 117.057213 54.641998 117.065033 0.587 117.077126 0.452 118.06501 1.191 125.015129 1.781 128.026123 5.556 134.059937 1.511 137.954315 0.918 144.055557 1.049 150.010254 0.215 152.026108 42.624001 152.055145 0.331 164.026718 0.209 165.034058 0.578 167.085785 0.387 173.515533 0.229 173.526138 0.377 177.069427 0.302 178.077805 0.519 180.081009 4.44 181.944351 1.173 193.088501 0.643 194.096542 4.165 195.084061 0.194 195.10434 4.575 199.954987 0.948 203.072906 1.619 214.041595 0.228 215.049057 0.394 215.967926 0.286 220.076462 0.222 223.943802 0.305 230.019745 0.753 230.030319 0.553 230.073364 100.0 230.116272 0.645 230.12709 0.726 230.142563 0.283 238.041718 1.602 256.052429 3.572 259.958374 0.309 301.110718 11.304 END IONS BEGIN IONS TITLE=CCMSLIB00010135583 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135583 SCANS=5859 44.013103 7.993 46.063099 0.356 46.065155 4.313 62.018246 0.489 72.044273 2.456 77.038528 0.997 79.020927 1.372 79.054123 2.358 89.038818 0.488 93.057076 0.916 95.049179 1.191 103.054092 46.096001 103.06086 0.561 116.049484 1.485 117.057205 100.0 117.065033 1.075 117.077126 0.828 118.06501 2.18 125.015129 3.26 128.026062 7.184 134.059937 2.765 137.954346 1.228 144.055557 1.921 150.010254 0.394 152.026062 78.005997 152.055145 0.606 164.026718 0.383 165.034058 1.058 167.085785 0.708 173.515533 0.42 177.069427 0.552 178.077805 0.949 180.080978 8.126 193.088501 1.177 194.096497 7.623 195.084061 0.354 195.104294 8.373 203.072906 2.963 214.041595 0.418 215.049057 0.721 220.076462 0.406 230.073349 2.099 238.041824 2.932 END IONS BEGIN IONS TITLE=CCMSLIB00010135584 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135584 SCANS=5860 44.013172 1.391 46.065189 4.745 62.01828 0.329 72.044357 2.553 103.054222 8.648 117.057526 1.211 128.026169 5.556 137.954422 0.918 152.026138 37.610001 180.081528 0.328 181.944412 0.606 194.09668 1.372 195.104355 2.695 230.019699 0.753 230.030014 0.5 230.073349 100.0 230.116119 0.645 230.127029 0.726 230.142563 0.283 238.041183 0.31 256.052399 3.572 301.110443 1.42 END IONS BEGIN IONS TITLE=CCMSLIB00010135585 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135585 SCANS=5861 44.013157 0.424 46.065094 4.826 72.044212 1.109 103.054222 1.35 128.026123 1.511 137.953903 0.364 152.026123 5.696 173.526138 0.483 181.944321 1.505 195.104889 0.324 199.954987 1.217 215.967926 0.368 223.943802 0.391 230.019791 0.761 230.030594 0.709 230.073395 100.0 230.116577 0.421 230.127182 0.66 256.05246 2.351 259.958374 0.397 301.110748 14.504 END IONS BEGIN IONS TITLE=CCMSLIB00010135586 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135586 SCANS=5862 44.013142 7.993 46.063099 0.356 46.065174 4.313 72.044273 2.456 77.038528 0.997 79.021065 1.372 79.054123 2.358 89.038818 0.488 93.057076 0.916 95.049179 1.191 103.054123 46.096001 103.06086 0.561 116.049484 1.485 117.057228 100.0 117.065033 1.075 117.077126 0.828 118.06501 2.18 125.015129 3.26 128.026093 7.184 134.060028 2.765 137.954361 1.228 144.055557 1.921 150.010254 0.394 152.026062 78.005997 152.055145 0.606 164.026718 0.383 165.034058 1.058 167.085785 0.708 173.515533 0.42 177.069427 0.552 178.077805 0.949 180.080917 8.126 193.088501 1.177 194.096405 7.623 195.084061 0.354 195.104263 8.373 203.072906 2.963 214.041595 0.418 215.049057 0.721 220.076462 0.406 230.073349 2.099 238.041824 2.932 END IONS BEGIN IONS TITLE=CCMSLIB00010135587 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135587 SCANS=5863 44.013172 1.391 46.065212 4.745 72.044357 2.553 103.054253 8.648 117.057526 1.211 128.026199 5.556 137.954453 0.918 152.026169 37.610001 180.081528 0.328 181.944382 0.606 194.09668 1.372 195.104355 2.695 230.019699 0.753 230.030014 0.5 230.073334 100.0 230.116119 0.645 230.127029 0.726 230.142563 0.283 238.041183 0.31 256.052368 3.572 301.110443 1.42 END IONS BEGIN IONS TITLE=CCMSLIB00010135588 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135588 SCANS=5864 44.013157 0.424 46.06517 4.826 72.044296 1.109 103.054352 1.35 128.026215 1.511 152.026215 5.696 181.944916 0.635 195.104889 0.324 199.954926 1.217 230.019791 0.761 230.030594 0.709 230.073456 100.0 230.116577 0.421 230.127182 0.66 256.05249 2.351 301.11084 14.504 END IONS BEGIN IONS TITLE=CCMSLIB00010135589 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135589 SCANS=5865 41.038509 0.693 43.01791 0.708 44.979233 37.867001 44.981522 1.45 51.022697 1.074 52.017925 0.989 53.038376 9.259 59.049042 90.468002 59.052223 1.524 59.055195 1.095 62.014854 1.691 63.022648 38.674 63.026409 1.043 64.017914 2.314 65.038292 8.385 67.053848 1.03 68.012794 2.204 68.996796 1.737 69.033226 1.123 70.994629 1.458 72.00238 0.782 73.010406 94.376999 73.015015 1.5 73.0177 1.358 77.038246 5.049 79.05394 11.383 80.049126 21.700001 81.03315 2.886 89.038216 9.793 90.033524 9.871 91.053947 5.022 92.049232 4.509 94.028481 2.032 94.06501 0.785 95.048859 4.198 101.005562 4.58 103.075211 21.427 105.044334 1.07 106.064903 9.28 107.048882 1.651 108.044128 2.912 109.064316 0.582 110.060104 0.718 111.043846 0.929 113.029282 0.689 116.049248 4.473 118.028503 3.183 119.012489 5.434 119.016167 1.603 119.049026 4.252 120.044327 1.245 123.013397 1.469 134.059937 9.816 135.043701 0.909 136.027267 0.56 136.039169 78.195999 136.048798 1.014 137.029495 0.975 137.059921 0.604 138.037003 12.891 139.044907 1.506 144.043991 0.827 146.034744 0.83 149.71051 0.728 149.713287 1.495 149.716476 1.235 149.718399 0.901 149.720932 0.948 150.037308 0.705 150.055008 6.018 162.038773 0.854 162.055023 46.221001 166.032196 2.115 173.521683 0.846 173.524536 0.687 173.527161 0.731 180.065857 3.005 194.081161 0.896 206.081223 1.683 207.034866 0.929 208.042908 96.441002 222.058807 5.443 234.058746 2.155 236.038437 0.788 238.107391 4.614 254.048294 22.306999 268.064209 1.486 310.111206 5.591 356.012207 0.858 356.115875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135590 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135590 SCANS=5866 43.01791 0.708 44.979351 10.217 59.049065 90.468002 59.052223 1.524 59.055195 1.095 69.033371 0.993 73.01049 94.376999 73.014801 1.5 73.017792 1.358 79.054153 3.076 80.04911 1.182 90.033722 0.838 91.054115 2.356 92.049332 1.41 94.028404 0.89 95.049278 0.549 101.005554 4.58 103.075233 21.427 106.065056 7.359 107.049011 1.424 108.044189 0.623 116.049355 0.92 118.028656 0.843 119.016167 1.603 119.049118 2.66 120.044655 0.993 134.060028 6.134 135.043564 0.852 136.039307 66.245003 136.04863 1.014 137.059921 0.604 138.03714 3.917 144.044037 0.586 150.055008 6.018 162.038773 0.854 162.055069 46.221001 166.032349 2.115 173.521805 0.846 173.526794 0.731 180.065857 3.005 194.081161 0.896 206.081223 1.683 208.04306 59.671001 222.058807 5.443 234.058746 2.155 236.038437 0.788 238.107391 4.614 254.048431 17.068001 268.064209 1.486 310.111206 5.591 356.012207 0.858 356.115875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135591 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135591 SCANS=5867 43.01791 0.75 44.979336 10.825 59.049023 73.936996 59.05233 1.372 59.054398 1.16 69.03334 1.052 73.01046 100.0 73.014931 1.589 73.017792 1.439 79.054146 3.26 80.04911 1.252 90.033722 0.888 91.054039 2.497 92.049332 1.494 94.028404 0.943 95.049278 0.582 101.005508 2.648 103.075218 5.626 106.065025 7.797 107.049011 1.509 108.044189 0.66 116.049355 0.975 118.028656 0.893 119.049026 2.818 120.044655 1.052 134.059937 6.499 135.043564 0.902 136.03923 70.192001 136.04863 1.075 137.059921 0.64 138.03714 4.15 144.044037 0.621 150.054993 4.284 162.038773 0.905 162.054977 16.688999 166.032211 2.242 173.522812 0.633 180.065704 1.018 208.042877 40.235001 222.058243 1.166 234.058746 0.97 254.048141 2.055 END IONS BEGIN IONS TITLE=CCMSLIB00010135592 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135592 SCANS=5868 59.048729 6.56 73.010071 0.578 103.074753 4.973 136.039001 0.845 150.054276 0.602 162.054367 4.432 173.521088 0.846 206.081024 1.527 208.042297 1.291 238.107086 4.614 254.047714 4.113 268.064178 1.486 310.110657 2.873 356.012207 0.858 356.115845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135593 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135593 SCANS=5869 44.979424 2.571 59.049122 100.0 59.052135 1.684 59.056046 1.132 69.033409 0.747 73.010574 50.339001 73.014542 0.815 79.054192 0.982 91.054298 1.07 101.005577 5.063 103.075348 23.684 106.065125 3.709 119.016167 1.772 119.049255 1.979 134.06012 5.995 136.039413 54.501999 150.055099 6.652 162.055176 51.091 166.032852 0.668 173.526794 0.809 180.065903 3.322 194.081161 0.99 206.081406 1.861 208.043198 65.958 222.058929 6.016 234.058746 2.382 236.038437 0.871 238.107895 3.062 254.04863 18.865999 268.06427 0.99 310.111481 6.18 356.116821 5.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135594 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135594 SCANS=5870 43.01791 0.75 44.979336 10.825 59.049026 73.936996 59.05233 1.372 59.054398 1.16 69.03334 1.052 73.01046 100.0 73.014931 1.589 73.017792 1.439 73.019753 0.854 79.054146 3.26 80.04911 1.252 90.033722 0.888 91.054039 2.497 92.049332 1.494 94.028404 0.943 95.049278 0.582 101.005508 2.648 103.075218 5.626 106.065025 7.797 107.049011 1.509 108.044189 0.66 116.049355 0.975 118.028656 0.893 119.049026 2.818 120.044655 1.052 134.059937 6.499 135.043564 0.902 136.03923 70.192001 136.04863 1.075 137.059921 0.64 138.03714 4.15 144.044037 0.621 150.054993 4.284 162.038773 0.905 162.054962 16.688999 166.032211 2.242 173.522812 0.633 180.065704 1.018 208.042877 40.235001 222.058243 1.166 234.058746 0.97 254.048141 2.055 END IONS BEGIN IONS TITLE=CCMSLIB00010135595 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135595 SCANS=5871 59.048729 6.56 73.010071 0.578 103.074753 4.973 136.039001 0.845 150.054276 0.602 162.054367 4.432 173.520294 0.736 206.081024 1.527 208.042297 1.291 238.107086 4.614 254.047714 4.113 268.064178 1.486 310.110657 2.873 356.012207 0.858 356.115784 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135596 PEPMASS=356.116 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=MCE-DRUG NAME=SP-420 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1 INCHIAUX=YASYAEVZKXPYIZ-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135596 SCANS=5872 44.979424 2.571 59.049126 100.0 59.052135 1.684 59.056046 1.132 69.033409 0.747 73.010582 50.339001 73.014542 0.815 79.054192 0.982 91.054298 1.07 101.005577 5.063 103.075348 23.684 106.065125 3.709 119.016167 1.772 119.049255 1.979 134.06012 5.995 136.039429 54.501999 150.055099 6.652 162.055176 51.091 166.032852 0.668 173.526794 0.809 180.065903 3.322 194.081161 0.99 206.081406 1.861 208.043198 65.958 222.058929 6.016 234.058746 2.382 236.038437 0.871 238.107895 3.062 254.04863 18.865999 268.06427 0.99 310.111481 6.18 356.116821 5.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135597 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135597 SCANS=5873 42.033768 0.31 43.028961 0.867 55.053993 1.356 58.064911 0.387 61.979038 0.243 67.028786 0.64 67.053864 3.215 69.033173 0.429 69.069443 0.442 70.039703 2.782 73.978828 0.206 75.994576 2.228 78.010406 0.214 82.064758 1.712 84.080399 1.609 89.038353 0.384 90.04615 0.484 91.053947 1.917 92.023811 0.219 93.069443 0.678 94.064789 1.14 95.085205 11.969 100.98983 5.458 103.005508 4.528 104.049042 0.842 111.054825 0.439 112.07534 5.515 116.049278 1.843 117.057083 8.599 118.064941 5.539 118.074875 0.208 121.039474 0.239 128.000778 5.851 131.060181 0.675 132.044601 0.233 132.067963 0.235 133.075836 0.43 138.066376 0.343 139.049988 0.342 140.049316 2.566 141.046921 0.341 141.057098 8.786 142.052429 0.913 143.060257 5.523 149.015091 7.329 149.029297 0.227 149.709534 0.396 149.711411 0.513 149.714172 0.778 149.718079 0.68 155.060043 1.48 157.051895 0.217 159.055023 1.068 161.070618 0.716 165.044601 4.408 166.05246 4.802 167.060303 1.909 168.055237 0.766 168.068588 0.954 169.07608 2.322 173.518478 0.437 173.52121 0.46 173.524139 0.509 173.527863 0.44 173.529877 0.376 174.010529 2.615 176.02623 8.253 177.065933 0.629 182.071365 0.709 183.055786 0.315 183.079239 0.855 192.055588 2.788 193.063446 7.502 201.021378 4.703 203.037079 4.63 204.045105 1.419 204.076584 1.398 204.110886 0.188 205.039688 0.309 205.060959 0.503 209.082291 2.678 210.066254 0.966 210.090256 2.208 218.04834 1.545 219.032257 2.217 228.032547 6.806 232.108215 0.755 244.999878 0.711 245.011551 0.556 245.029404 0.215 245.058853 100.0 245.088547 0.223 245.105621 0.482 245.118317 0.724 245.135284 0.234 246.04277 0.238 247.098083 0.594 249.134506 3.933 250.118576 2.947 257.059601 0.372 271.074524 0.75 283.075073 2.161 339.13678 18.042 343.21228 0.313 569.252441 0.263 587.262939 1.776 END IONS BEGIN IONS TITLE=CCMSLIB00010135598 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135598 SCANS=5874 55.053959 0.798 67.053841 4.965 69.069443 0.682 82.064751 1.305 84.080406 0.801 93.069443 1.046 94.064957 0.731 95.08519 18.486 103.005333 1.352 112.075317 8.519 118.064781 0.578 128.000671 0.519 133.075867 0.506 139.050003 0.529 143.060181 1.826 159.055145 0.984 161.070816 0.973 173.520721 0.673 176.025848 1.357 177.065887 0.735 201.021973 0.396 203.036987 1.184 204.045349 0.521 204.076645 1.035 205.061371 0.381 209.082062 0.793 210.089828 0.997 218.049255 0.351 228.032578 2.389 245.000153 0.672 245.029404 0.332 245.058807 100.0 245.088547 0.344 245.105087 0.501 245.118301 0.73 247.098083 0.917 249.134506 6.074 250.118439 2.006 257.059601 0.575 271.074524 1.158 283.075073 3.338 339.13678 27.865999 343.21228 0.483 569.252441 0.406 587.262939 2.743 END IONS BEGIN IONS TITLE=CCMSLIB00010135599 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135599 SCANS=5875 55.053959 0.798 67.053841 4.965 69.069443 0.682 82.064751 1.305 84.080406 0.801 93.069443 1.046 94.064957 0.731 95.085129 18.486 103.005333 1.352 112.075302 8.519 118.064781 0.578 128.000671 0.519 133.075867 0.506 139.050003 0.529 143.060181 1.826 159.055145 0.984 161.070816 0.973 176.025848 1.357 177.065887 0.735 201.021973 0.396 203.036987 1.184 204.045349 0.521 204.076721 0.856 205.061371 0.381 209.082062 0.793 210.089828 0.997 218.049255 0.351 228.032578 2.389 245.000183 0.671 245.058884 100.0 245.106018 0.501 245.118179 0.73 247.098083 0.917 250.117538 0.359 257.059601 0.575 271.07428 1.158 283.075134 3.338 END IONS BEGIN IONS TITLE=CCMSLIB00010135600 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135600 SCANS=5876 95.085403 5.431 112.075493 1.001 173.519943 0.679 204.076569 1.098 245.000107 0.713 245.058716 100.0 245.103943 0.432 245.118423 0.757 249.134521 6.443 250.118607 2.128 271.075256 0.383 283.07486 1.125 339.13678 29.559 343.21228 0.513 569.252441 0.43 587.265747 0.387 END IONS BEGIN IONS TITLE=CCMSLIB00010135601 PEPMASS=587.264 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=MCE-DRUG NAME=Mevociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 INCHI=InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 INCHIAUX=SCJNYBYSTCRPAO-LXBQGUBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135601 SCANS=5877 173.521454 3.829 245.029404 1.889 245.058823 65.671997 245.088547 1.957 249.134491 13.522 339.136749 100.0 587.262573 15.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135607 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135607 SCANS=5883 41.038635 0.262 42.033779 1.501 43.041565 0.421 46.065094 1.213 50.015137 0.154 51.022938 3.624 53.038574 0.551 55.017838 0.624 55.054222 0.108 56.049393 0.327 58.058311 0.417 58.065006 100.0 58.067879 1.521 58.069958 2.128 58.073719 0.507 62.018288 0.189 63.022861 0.278 65.038544 0.373 66.046371 0.231 67.054222 0.097 69.069725 0.653 77.038506 3.255 78.04641 0.096 79.054138 3.48 81.069687 1.664 89.038506 0.385 90.046402 0.173 91.054169 0.734 94.04126 0.876 95.049065 4.569 102.046295 0.231 103.054131 7.685 105.044647 0.721 105.069794 15.47 105.073982 0.141 107.049026 14.428 107.056213 0.214 107.08548 0.272 115.054146 1.264 116.061981 0.509 117.069649 0.45 118.041275 0.202 121.064728 0.527 127.054245 0.15 131.049103 0.379 131.085541 0.433 132.0569 0.121 133.064713 19.104 133.067291 0.142 133.070724 0.165 141.069824 0.3 144.056885 0.941 145.064713 1.93 147.08046 0.193 149.083481 0.245 149.711349 0.14 149.715622 0.472 149.719284 0.185 155.060303 0.138 159.080429 2.977 163.099091 0.158 164.107132 0.308 169.076065 0.101 173.096512 0.237 173.522369 0.161 173.524933 0.227 201.127457 6.217 246.155197 0.236 246.18544 20.625999 264.195984 17.530001 END IONS BEGIN IONS TITLE=CCMSLIB00010135608 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135608 SCANS=5884 42.033779 1.501 43.041565 0.421 46.065083 1.213 56.049393 0.327 58.058311 0.417 58.064999 100.0 58.067879 1.521 58.069958 2.128 58.073719 0.507 62.018288 0.189 69.06958 0.525 79.05397 1.387 81.069633 1.664 91.054237 0.326 95.048889 0.3 105.069649 1.694 107.048981 14.428 107.056213 0.214 107.085449 0.272 117.069313 0.21 121.064751 0.527 131.08577 0.278 133.064651 5.243 144.056702 0.297 145.064667 1.463 149.083527 0.245 159.080444 1.456 164.107208 0.308 173.096512 0.237 173.525131 0.223 201.127533 3.574 246.155197 0.236 246.18544 20.625999 264.195984 17.530001 END IONS BEGIN IONS TITLE=CCMSLIB00010135609 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135609 SCANS=5885 42.033756 1.856 43.041565 0.52 46.065044 1.111 56.049393 0.404 58.064953 100.0 58.068848 2.07 58.071709 0.885 58.07375 0.515 69.06958 0.649 79.05397 1.714 81.069649 2.056 91.054237 0.403 95.048889 0.371 105.069649 2.094 107.048965 17.830999 107.056213 0.264 107.085571 0.278 117.069313 0.26 121.064705 0.651 131.08577 0.344 133.064636 6.479 144.056702 0.367 145.064697 1.808 149.083527 0.303 159.080444 1.8 173.524216 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010135610 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135610 SCANS=5886 42.03384 0.51 46.065044 1.213 58.064945 100.0 58.070179 2.128 58.073696 0.507 62.018288 0.189 81.069603 0.479 107.048965 5.047 107.085342 0.272 121.06485 0.208 133.064636 4.003 145.064636 1.01 159.080475 1.343 164.107208 0.308 173.096512 0.237 173.526123 0.208 201.127625 3.574 246.185776 4.591 264.19632 1.311 END IONS BEGIN IONS TITLE=CCMSLIB00010135611 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135611 SCANS=5887 46.065182 1.033 58.058311 0.539 58.065113 100.0 58.067879 1.968 58.071949 0.903 107.049149 2.537 133.064728 1.656 145.064636 0.389 159.080383 0.543 201.127457 4.273 246.155197 0.305 246.185379 26.676001 264.195953 22.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010135612 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135612 SCANS=5888 42.033764 1.856 43.041565 0.52 46.065037 1.111 56.049393 0.404 58.064953 100.0 58.068424 2.07 58.070179 2.001 58.071709 0.885 58.07375 0.515 69.06958 0.649 79.05397 1.714 81.069641 2.056 91.054237 0.403 95.048889 0.371 105.069664 2.094 107.048965 17.830999 107.056213 0.264 107.085571 0.278 117.069313 0.26 121.064636 0.651 131.08577 0.344 133.064636 6.479 144.056702 0.367 145.064697 1.808 149.083527 0.303 159.080536 1.8 END IONS BEGIN IONS TITLE=CCMSLIB00010135613 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135613 SCANS=5889 42.03384 0.51 46.065052 1.213 58.064949 100.0 58.068424 1.924 58.070175 2.128 58.071732 0.954 58.073696 0.507 81.069603 0.479 107.048965 5.047 107.085342 0.272 121.06485 0.208 133.064667 4.003 145.064636 1.01 159.08046 1.343 164.107208 0.308 173.096512 0.237 201.127655 3.574 246.185806 4.591 264.196411 1.311 END IONS BEGIN IONS TITLE=CCMSLIB00010135614 PEPMASS=264.196 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=MCE-DRUG NAME=Desvenlafaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135614 SCANS=5890 46.065186 1.033 58.058311 0.539 58.065117 100.0 58.067879 1.968 58.07037 0.807 58.071949 0.903 58.073849 0.341 107.049133 2.537 133.064758 1.656 145.064636 0.389 159.080383 0.543 201.127487 4.273 246.155197 0.305 246.185394 26.676001 264.195984 22.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010135615 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135615 SCANS=5891 41.038635 0.692 42.033871 0.411 43.017895 1.905 43.041721 0.333 43.054272 0.664 44.049526 0.463 46.028793 0.305 53.038624 0.148 54.033852 1.23 55.04166 0.441 56.049488 11.509 58.028732 12.088 58.065014 0.881 66.033791 1.105 68.049423 1.207 69.044693 0.452 70.028664 2.801 70.062759 0.209 70.065041 100.0 70.06823 0.909 70.071846 0.637 79.020988 1.064 80.049423 0.754 81.044678 2.861 82.052505 2.372 83.06031 14.71 83.062515 0.179 84.044365 0.441 85.039513 0.956 88.039223 1.043 90.033783 0.292 92.049355 0.167 93.044678 11.014 95.06028 0.659 96.007874 0.158 97.039619 0.375 99.091293 0.396 101.070808 0.425 105.044716 0.287 107.060326 1.716 108.044357 0.206 108.055573 0.971 109.039619 0.483 109.063423 0.538 110.071182 76.351997 110.074883 0.666 110.07859 1.127 110.088844 0.739 112.039284 0.365 114.054893 0.153 115.086472 44.408001 115.088608 0.343 115.0942 0.789 117.04467 0.365 118.039955 0.189 119.06028 0.286 120.055611 2.138 124.086899 0.19 127.05014 3.635 134.071228 1.174 135.055252 1.815 136.050507 7.256 143.045044 0.206 144.055588 2.321 146.071243 0.194 147.055298 0.335 148.050491 0.858 149.71582 0.825 149.718338 0.289 155.045029 1.169 161.03447 0.192 162.066177 2.986 163.050201 0.267 163.061768 0.22 165.07724 0.415 166.061234 0.826 172.050674 2.306 173.516876 0.337 173.52153 0.157 173.523819 0.524 173.955612 0.658 190.061172 10.885 191.056442 1.591 200.031784 1.083 203.093094 0.616 205.072128 0.264 207.087585 0.334 219.087952 1.736 233.067352 3.799 263.114471 0.485 264.083801 0.385 264.092743 0.239 264.109436 33.213001 264.125885 0.218 292.105011 22.268999 389.154114 0.319 406.185486 9.545 END IONS BEGIN IONS TITLE=CCMSLIB00010135616 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135616 SCANS=5892 56.049469 0.695 58.028599 2.25 58.065014 1.154 70.028503 1.359 70.064934 48.544998 70.069191 1.006 70.071846 0.834 79.020988 1.394 81.044609 0.45 83.060158 6.949 85.039322 0.539 88.039024 0.702 93.04454 3.442 95.060181 0.472 99.091293 0.519 101.070648 0.556 110.071091 100.0 110.078896 1.477 110.088844 0.967 115.086426 58.161999 115.0942 1.033 120.055717 0.555 127.050087 2.986 136.050446 4.341 149.714233 0.685 155.045013 1.368 162.066101 1.893 165.077301 0.543 166.061279 0.902 172.051147 0.622 173.516876 0.442 173.955612 0.862 190.061249 6.955 191.056595 0.679 200.031784 1.418 203.093414 0.806 207.087402 0.437 219.088074 2.274 233.067703 4.975 263.114471 0.636 264.083801 0.504 264.109711 39.672001 292.105133 29.166 389.154114 0.417 406.185486 12.501 END IONS BEGIN IONS TITLE=CCMSLIB00010135617 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135617 SCANS=5893 70.064949 11.044 79.020996 2.932 110.071274 2.349 115.086418 100.0 115.093864 1.599 149.714233 1.441 264.10968 20.493999 292.105164 58.838001 389.154114 0.877 406.185181 26.292 END IONS BEGIN IONS TITLE=CCMSLIB00010135618 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135618 SCANS=5894 56.049469 0.695 58.028599 2.25 58.065014 1.154 70.028503 1.359 70.064926 48.544998 70.069191 1.006 70.071846 0.834 79.021004 0.932 81.044609 0.45 83.060165 6.949 85.039322 0.539 88.039024 0.702 93.04454 3.442 95.060181 0.472 101.070648 0.556 110.071083 100.0 110.078896 1.477 110.088844 0.967 115.086426 10.794 120.055717 0.555 127.050087 2.986 136.050446 4.341 155.045013 1.368 162.066101 1.893 165.077301 0.543 166.061417 0.771 172.051147 0.622 173.516876 0.442 173.955612 0.862 190.061249 6.955 191.056595 0.679 200.031784 1.418 203.093414 0.806 207.087402 0.437 219.088074 2.274 233.067642 4.975 264.109711 8.123 END IONS BEGIN IONS TITLE=CCMSLIB00010135619 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135619 SCANS=5895 70.064934 28.489 79.020966 1.934 83.060081 0.763 99.091293 0.893 110.071114 20.816999 115.086433 100.0 115.094452 1.776 166.061157 1.551 233.068207 1.08 263.114471 1.093 264.083801 0.866 264.109711 68.209999 292.105133 50.146 406.187653 3.003 END IONS BEGIN IONS TITLE=CCMSLIB00010135625 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135625 SCANS=5901 41.03862 0.94 42.033821 0.594 47.465359 0.637 51.022942 1.272 53.038521 2.019 54.033844 0.494 54.046387 0.697 55.05423 0.863 63.0229 1.452 64.030708 1.869 65.025978 0.279 65.038528 8.933 66.046341 8.111 67.028862 0.729 67.041611 0.837 68.049377 6.332 70.064934 1.332 75.022888 0.581 77.038498 2.81 78.033775 0.928 78.046318 1.188 79.0541 4.221 80.049324 1.227 81.033325 1.701 89.038513 11.885 90.046341 9.395 91.04158 2.145 91.054123 7.681 92.049393 3.989 92.061996 0.636 93.05722 7.874 93.069817 0.475 94.064934 2.97 95.049042 5.789 95.060204 2.409 95.08551 0.64 96.044281 1.043 99.022835 0.355 103.054108 2.544 104.049355 1.58 105.04464 1.139 105.05722 0.639 105.069748 5.632 106.065033 2.045 107.072845 6.362 107.085464 1.062 108.080505 0.615 109.052101 0.596 109.06459 1.036 110.059921 1.145 113.038506 0.496 115.054108 3.98 116.049393 0.781 117.05722 27.332001 117.059364 0.309 118.065041 5.889 120.055641 0.593 120.080666 4.165 121.088158 0.941 122.014908 0.285 122.096298 2.451 126.046341 0.274 128.049301 0.416 130.065063 2.36 131.072876 2.777 132.080704 31.379999 132.08284 0.433 132.092102 0.596 133.082581 0.505 133.088501 100.0 133.090881 1.422 133.094467 0.835 133.098236 0.587 134.096298 0.479 135.055054 0.353 135.06781 9.467 140.049393 0.846 141.057266 0.798 142.064804 0.63 143.060226 0.294 143.072739 0.418 144.080688 13.151 145.075958 2.122 146.096222 1.936 149.704544 0.298 149.710907 0.357 149.713699 0.848 149.716736 2.143 149.720123 0.688 149.726929 0.485 150.033905 0.273 150.046173 0.309 150.091309 47.335999 151.085083 0.517 151.099152 19.285 152.049438 0.872 153.057159 0.442 154.065018 1.311 155.060287 2.352 156.068161 1.55 157.076111 1.191 158.083893 0.279 158.096268 0.28 159.091721 1.062 162.091324 0.533 166.065186 0.311 168.080887 1.261 168.10202 3.357 169.076233 1.014 171.091766 1.613 173.518433 0.864 173.522751 1.018 173.525848 1.052 173.529007 0.955 173.531555 0.578 178.06514 0.688 179.060516 1.473 180.068436 0.929 181.076065 0.267 183.09166 0.376 185.1073 1.965 193.076645 0.909 195.09169 1.282 196.086945 0.961 197.094833 0.394 197.107315 0.404 198.102615 1.563 199.110336 0.67 205.076019 0.277 206.07196 0.622 207.079605 2.027 209.082947 0.734 210.102783 3.145 211.097763 0.769 212.049759 0.331 212.118347 32.634998 220.087723 0.607 221.08287 2.747 222.102997 2.399 223.098175 0.878 224.105804 0.654 235.098206 0.801 237.1138 2.79 239.117584 0.763 239.129211 54.303001 245.082214 0.455 248.093719 3.261 249.057632 0.285 249.101227 4.317 262.108948 0.809 339.159882 0.771 340.155426 1.072 341.156738 0.958 341.163391 0.506 354.171448 1.597 364.155396 2.493 365.152435 0.918 366.158813 0.351 381.182404 17.007 381.238678 0.527 399.192352 1.415 409.189758 0.674 427.198853 25.264999 END IONS BEGIN IONS TITLE=CCMSLIB00010135626 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135626 SCANS=5902 42.033764 1.095 47.465359 1.173 53.038387 3.069 65.038361 1.687 66.046188 1.317 67.028793 1.344 68.049225 3.636 70.06485 2.454 79.053947 7.631 80.049217 2.262 81.033249 3.135 91.053947 8.403 92.049278 1.713 93.057083 3.385 94.064888 5.474 95.048767 2.626 95.060043 2.893 95.08551 1.18 96.044128 1.867 103.053993 1.602 104.049179 1.486 105.069595 10.381 107.072746 7.263 107.085487 1.957 108.080505 1.133 109.06459 1.91 110.059776 2.111 115.054031 7.337 117.057129 42.478001 118.064934 3.684 120.055794 1.092 120.08065 7.677 121.088158 1.735 122.096222 4.517 130.065109 4.35 131.0728 5.119 132.080658 22.299999 132.092102 1.098 133.088516 100.0 133.098236 1.081 135.06781 17.450001 140.049423 1.264 142.06459 1.16 144.080872 2.588 145.075958 3.859 146.096222 3.568 150.091324 41.577 151.085083 0.953 151.099152 35.547001 154.064987 2.416 155.060379 1.327 156.068176 2.856 157.076248 2.024 159.091736 1.958 168.081039 2.324 168.10202 6.188 169.076416 1.87 171.091782 2.972 173.518433 1.593 173.529007 1.761 173.531555 1.066 178.065216 1.269 179.060623 2.716 180.068604 1.713 193.077072 1.675 195.091766 2.364 196.086945 1.771 198.102631 2.88 199.110229 1.235 206.072296 1.147 207.079712 3.737 209.083298 1.353 210.103134 2.03 211.097778 1.418 212.118637 14.132 220.088486 1.119 221.08287 5.064 222.104309 1.306 223.098572 1.618 235.09819 1.476 237.113983 5.143 239.129395 37.700001 248.093826 6.011 249.101227 7.957 262.109039 1.491 339.159424 1.422 340.155121 1.977 341.156738 1.765 354.171722 2.943 364.155365 4.595 365.1539 1.692 381.182404 31.348 381.238678 0.971 399.192352 2.608 409.189758 1.243 427.198853 46.57 END IONS BEGIN IONS TITLE=CCMSLIB00010135627 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135627 SCANS=5903 42.033764 1.095 53.038387 3.069 65.038361 1.687 66.046188 1.317 67.028793 1.344 68.049225 3.636 70.06485 2.454 79.053947 7.631 80.049217 2.262 81.033249 3.135 91.053947 8.403 92.049278 1.713 93.057083 3.385 94.064835 5.474 95.048767 2.626 95.060043 2.893 95.08551 1.18 96.044128 1.867 103.053993 1.602 104.049179 1.486 105.069595 10.381 107.072746 7.263 107.085426 1.756 108.080505 1.133 109.06459 1.91 110.059776 2.111 115.054031 7.337 117.057114 42.478001 118.064934 3.684 120.055794 1.092 120.080528 7.677 121.088158 1.735 122.096191 4.517 130.065109 4.35 131.0728 5.119 132.080643 22.299999 132.092102 1.098 133.088455 100.0 133.098236 1.081 135.067749 17.450001 140.049423 1.264 142.06459 1.16 144.080872 2.588 145.075928 3.859 146.096359 3.568 150.091278 19.232 154.064987 2.416 155.060379 1.327 156.068176 2.856 157.076248 2.024 159.091629 1.159 168.081039 2.324 169.076416 1.87 171.091675 2.972 173.518433 1.593 173.528259 1.761 178.065216 1.269 179.060623 2.716 180.068604 1.713 193.077072 1.675 195.091766 2.364 196.086899 1.771 198.102631 2.88 199.110229 1.235 206.072296 1.147 207.079712 3.737 209.083298 1.353 210.103134 2.03 212.118637 14.132 220.088486 1.119 221.08287 5.064 222.104309 1.306 223.098572 1.618 235.09819 1.476 237.114212 4.764 239.129608 2.301 248.093826 6.011 249.101334 1.945 262.108307 1.338 365.1539 1.692 END IONS BEGIN IONS TITLE=CCMSLIB00010135628 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135628 SCANS=5904 94.06501 3.348 107.085533 3.074 117.057358 4.669 120.080803 7.619 122.096291 3.707 132.08075 8.847 133.088608 100.0 135.067993 6.89 145.07605 2.678 146.095978 2.864 150.09137 65.307999 151.085083 1.497 151.099182 55.835999 159.091797 3.075 168.102066 9.72 171.091934 2.969 173.531555 1.674 196.087021 2.353 211.097778 2.228 212.118622 3.54 237.11377 8.078 239.129395 59.217999 249.101166 12.498 262.109711 2.342 339.159424 2.234 340.155121 3.105 341.156738 2.773 354.171722 4.623 364.155243 7.218 381.182434 49.238998 381.238678 1.526 427.199066 14.365 END IONS BEGIN IONS TITLE=CCMSLIB00010135629 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135629 SCANS=5905 47.465359 2.52 120.080742 3.508 133.088547 32.361 150.091248 24.01 151.099106 66.082001 168.101944 6.539 173.526611 2.98 173.529907 3.109 239.129318 27.532 249.101364 3.62 364.155762 3.039 381.182373 44.375 399.192352 5.6 409.189758 2.669 427.198792 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135630 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135630 SCANS=5906 42.033764 1.095 53.038368 3.069 65.038445 1.608 66.046188 1.317 67.028793 1.344 68.049248 3.636 70.064865 2.454 79.053955 7.631 80.04921 2.262 81.033264 3.135 91.053963 8.403 92.049278 1.713 93.057091 3.385 94.064857 5.474 95.04879 2.626 95.060028 2.893 95.08551 1.18 96.044182 1.867 103.053993 1.602 104.049179 1.486 105.069633 10.381 107.0728 7.263 107.085472 1.756 108.080505 1.133 109.064697 1.91 110.059868 2.019 115.054108 7.337 117.057175 42.478001 118.064972 3.684 120.055794 1.092 120.080612 7.677 121.088203 1.735 122.096268 4.517 130.06517 4.35 131.0728 5.119 132.080658 22.299999 132.092102 1.098 133.088516 100.0 135.067795 17.450001 140.049423 1.264 142.06459 1.16 144.080948 2.588 145.075928 3.859 146.096375 3.568 150.09137 19.232 154.065125 2.416 155.060379 1.327 156.068253 2.856 157.076279 2.024 159.091629 1.159 168.080902 2.324 169.076462 1.87 171.091873 2.972 173.518433 1.593 178.065216 1.269 179.060867 2.716 180.068604 1.713 193.077072 1.675 195.091888 2.364 196.086899 1.771 198.10289 2.88 206.072296 1.147 207.079865 3.737 209.083298 1.353 210.103531 2.03 212.11879 14.132 220.088486 1.119 221.082977 5.064 222.104309 1.306 223.099121 1.408 235.098938 1.476 237.114502 4.764 239.12944 2.301 248.094131 6.011 249.101456 1.945 365.1539 1.692 END IONS BEGIN IONS TITLE=CCMSLIB00010135631 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135631 SCANS=5907 94.064964 3.348 107.085457 3.074 117.057266 4.669 120.080742 7.619 122.096252 3.707 132.080734 8.847 133.088547 100.0 135.067902 6.89 145.075821 2.678 146.096054 2.864 150.091309 65.307999 151.099121 55.835999 159.091812 3.075 168.10202 9.72 171.091476 2.969 196.086929 2.353 211.097778 2.228 212.118347 2.839 237.113586 8.078 239.129303 59.217999 249.101044 12.498 262.109436 2.342 339.159424 2.234 340.154144 2.757 341.156738 2.773 354.171387 4.623 364.156006 7.218 381.182312 49.238998 427.198914 14.365 END IONS BEGIN IONS TITLE=CCMSLIB00010135632 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AB928 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1 INCHI=InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) INCHIAUX=BUXIAWLTBSXYSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135632 SCANS=5908 47.465359 2.52 120.080635 3.312 133.088547 32.361 150.091278 24.01 151.099121 66.082001 168.101898 6.539 173.529907 3.109 239.129379 27.532 249.101318 3.62 364.155762 3.039 381.182373 44.375 399.192902 5.6 409.189758 2.669 427.198822 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135638 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycoursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135638 SCANS=5914 46.033493 1.486 55.054161 17.476 57.069817 2.969 67.054001 16.716 69.069611 6.246 76.039124 35.747002 79.054008 11.298 81.069649 34.008999 83.085251 5.956 85.064499 11.502 91.054031 11.788 93.069649 28.743 95.085304 26.523001 105.069656 26.299999 107.085327 34.234001 109.101006 16.024 112.07563 1.351 117.069672 5.966 119.085327 24.674999 121.100998 21.773001 125.096199 1.312 131.085434 13.575 133.100967 24.389999 135.116684 15.192 143.085419 7.279 145.101059 21.325001 147.116699 22.959 149.132324 9.799 149.711456 4.178 149.71582 11.381 149.718063 3.324 149.726151 2.127 156.065323 1.753 157.10112 8.506 158.081055 25.424999 159.116714 23.400999 161.132385 14.815 163.111954 5.625 163.14801 3.437 165.069901 2.004 169.100937 4.699 171.116653 7.563 172.096924 3.942 173.132492 13.153 173.514084 2.78 173.520905 4.177 173.524002 5.283 173.526352 3.461 173.531219 3.418 175.148117 16.681 177.127487 8.3 183.116882 4.63 185.132431 9.202 186.112518 1.294 187.148331 6.573 189.163757 9.732 197.13298 3.789 198.112671 1.358 199.148132 6.963 201.163788 16.284 203.179688 4.01 210.113083 1.247 211.148499 7.457 212.128128 4.708 213.163864 6.087 215.179596 14.68 217.195404 1.69 224.128448 3.117 225.164185 3.417 226.143997 4.359 227.179672 3.145 229.159103 2.755 229.19548 3.628 238.143753 9.124 239.179794 3.15 240.159515 1.335 241.19545 1.42 243.174622 1.727 243.210968 4.907 250.143768 2.892 252.159637 6.079 257.190338 1.88 264.159607 3.721 266.175537 2.507 278.175568 2.498 280.190948 2.217 292.191803 1.419 304.191589 3.111 306.206848 1.68 318.206726 1.852 321.257904 12.617 332.221863 2.176 339.268311 26.096001 414.300507 100.0 432.31012 5.702 END IONS BEGIN IONS TITLE=CCMSLIB00010135639 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycoursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135639 SCANS=5915 55.05407 12.076 57.069817 2.969 67.053986 16.716 69.069611 6.246 76.038956 35.747002 79.054001 11.298 81.069626 34.008999 83.085251 5.956 85.064499 11.502 91.054001 11.788 93.069633 28.743 95.085297 26.523001 105.069649 26.299999 107.08532 34.234001 109.101006 16.024 117.069672 5.966 119.085327 24.674999 121.100983 21.773001 131.085434 13.575 133.100967 24.389999 135.116608 15.192 143.085419 7.279 145.101059 21.325001 147.116699 22.959 149.132187 9.799 149.711609 4.178 157.10112 8.506 158.080811 21.299999 159.116714 23.400999 161.132233 14.815 163.111984 5.625 163.147858 3.437 169.100937 4.699 171.116653 7.563 173.132492 13.153 173.514084 2.78 173.520554 4.177 173.531219 3.418 175.147919 13.081 177.127472 8.3 183.116882 4.63 185.132462 9.202 187.148392 6.573 189.163651 8.383 197.13298 3.789 199.148132 6.963 201.163574 13.681 203.179596 2.916 211.148575 7.457 212.127975 4.133 213.163834 6.087 215.179443 11.074 225.164291 3.417 226.143997 2.913 227.17984 3.145 229.195541 2.815 238.143494 8.961 239.179794 3.15 243.210785 2.96 250.143417 2.713 252.159592 5.836 264.159576 3.721 304.192474 2.872 321.257874 11.591 339.268219 23.125 414.300415 100.0 432.31012 5.702 END IONS BEGIN IONS TITLE=CCMSLIB00010135640 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycoursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135640 SCANS=5916 55.05407 33.783001 57.069817 8.306 67.053986 46.763 69.069611 17.473 76.039055 100.0 79.054001 31.605 81.069626 95.139 83.085251 16.662001 85.064499 32.176998 91.054001 32.977001 93.069633 80.405998 95.085297 74.197998 105.069649 73.573997 107.08532 95.767998 109.101006 44.826 117.069672 16.688999 119.085327 69.026001 121.100983 60.91 131.085434 37.976002 133.100967 68.230003 135.116653 42.5 143.085419 20.362 145.101059 59.654999 147.116745 64.227997 149.132233 27.412001 157.10112 23.796 158.080841 9.618 159.116714 65.463997 161.132492 41.445 163.111984 15.735 163.148148 9.616 169.100937 13.145 171.116653 21.158001 173.132492 36.794998 173.531067 9.563 175.1483 20.02 177.127472 23.219 183.116882 12.951 185.132462 25.742001 187.148392 18.388 189.164276 10.271 197.13298 10.599 199.148132 19.479 201.163834 27.924 211.148575 20.861 213.163834 17.028999 215.179611 14.406 225.164291 9.559 227.17984 8.799 239.179794 8.813 END IONS BEGIN IONS TITLE=CCMSLIB00010135641 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycoursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135641 SCANS=5917 76.038864 9.674 149.132385 3.372 158.080841 10.779 161.131989 4.821 173.520554 4.177 175.14801 7.229 189.16301 5.24 201.163681 6.075 215.179413 3.677 238.143646 5.988 252.159424 4.601 321.256958 4.742 339.268372 12.756 414.300446 100.0 432.31012 5.702 END IONS BEGIN IONS TITLE=CCMSLIB00010135642 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycoursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135642 SCANS=5918 76.038841 37.860001 135.116394 5.054 147.116394 6.033 149.132004 8.459 149.711609 6.494 158.08078 33.109001 161.131958 13.839 163.147522 4.69 173.514084 4.322 173.531387 4.5 175.147659 20.334 189.163788 13.03 201.163345 21.264999 203.179596 4.533 212.127975 6.424 215.179382 17.212999 226.143997 4.528 229.195541 4.375 238.143402 13.928 243.210785 4.601 250.143417 4.218 252.159729 9.071 264.159576 5.784 304.192474 4.464 321.25824 18.016001 339.268127 35.945 414.300385 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135643 PEPMASS=444.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lanraplenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135643 SCANS=5919 42.033661 3.135 44.049316 0.889 49.356583 1.367 49.35957 1.806 56.049229 26.421 58.06488 2.526 59.049076 0.891 67.029076 0.399 68.049171 2.499 70.028709 0.307 70.064751 25.673 72.080391 1.612 81.044617 0.729 82.064735 2.145 83.059952 3.696 84.080345 100.0 84.086494 2.124 84.089401 2.181 84.091988 0.857 86.059608 0.99 86.096107 2.136 89.038551 0.457 94.039879 0.437 94.064911 0.799 96.080414 3.233 97.075882 0.777 100.075294 1.352 104.049026 1.343 106.064919 0.97 108.055466 0.493 111.091248 3.356 112.07534 1.042 114.090919 16.603001 115.054146 1.198 117.056923 1.641 118.064751 2.881 119.072586 3.53 120.055656 0.75 126.066223 0.337 130.039719 0.293 130.064728 6.692 131.060028 1.295 131.072327 0.725 132.055481 0.42 132.067963 3.097 132.080399 7.024 134.08342 1.367 135.066437 0.658 141.101639 0.914 144.080399 3.403 145.075851 1.702 145.088455 3.291 146.083267 0.73 146.095779 0.683 147.066223 0.441 147.091461 1.525 149.69725 0.314 149.700836 0.569 149.704559 0.616 149.709152 1.007 149.71257 1.156 149.715652 2.077 149.717804 1.486 149.72052 1.163 149.72403 1.061 149.728378 0.768 149.732162 0.447 149.735687 0.33 149.743164 0.355 157.050873 0.79 157.07576 0.861 158.083832 0.724 159.091202 2.232 160.099304 0.906 173.107178 2.52 173.52179 0.504 173.524216 1.152 173.527008 0.476 173.530579 0.937 174.077423 0.508 184.061768 0.849 187.122849 1.719 188.130508 3.412 200.080536 0.714 201.088272 1.114 204.055542 0.309 209.082657 1.462 211.072876 0.905 213.088318 1.92 218.140884 1.133 224.093506 0.76 227.091568 3.534 228.099243 10.813 231.066666 0.34 272.093628 0.705 275.105072 1.003 289.119476 0.912 302.115387 5.465 303.122894 3.196 304.130249 1.127 316.130432 4.641 317.126648 7.548 318.134125 1.018 329.126373 7.025 330.13623 1.439 331.141693 3.135 340.13031 0.685 343.141388 8.403 344.148926 1.016 345.156891 5.798 355.140106 0.768 357.157013 5.208 358.159912 1.158 369.157593 0.791 370.152863 3.508 371.172974 1.751 384.168182 4.418 385.176178 26.945 398.182617 0.771 399.190369 1.072 413.207764 2.799 414.213776 5.89 415.186432 2.3 444.22525 87.563004 END IONS BEGIN IONS TITLE=CCMSLIB00010135644 PEPMASS=444.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lanraplenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135644 SCANS=5920 42.033661 3.135 44.049316 0.889 49.356583 1.367 49.35957 1.806 56.049198 26.421 58.064831 2.526 59.049015 0.752 68.049118 2.499 70.064735 25.673 72.080391 1.612 82.064735 2.145 83.059952 3.696 84.080338 100.0 84.086494 2.124 84.089401 2.181 84.091988 0.857 86.059608 0.99 86.096039 2.136 94.064911 0.799 96.080376 3.233 97.075882 0.777 100.075294 1.352 104.049026 1.343 106.064919 0.97 111.091248 3.356 112.07534 1.042 114.090843 16.603001 117.056862 1.641 118.064751 2.881 119.072586 3.53 120.055656 0.75 130.064728 6.692 131.060028 1.295 131.072327 0.725 132.067963 3.097 132.080399 7.024 134.08342 1.367 135.066422 0.658 141.101639 0.914 144.080399 3.403 145.075851 1.702 145.088455 3.291 146.083267 0.73 146.095779 0.683 147.091461 1.525 157.07576 0.861 158.083832 0.724 159.091202 2.232 160.099304 0.906 173.107178 2.52 173.530579 0.937 187.122849 1.719 188.130508 3.412 201.088181 1.114 209.082657 1.462 213.088318 1.92 218.140884 1.133 224.093506 0.76 227.091614 3.534 228.099167 10.813 272.093628 0.705 275.105072 1.003 289.119476 0.912 302.115387 5.465 303.122894 3.196 304.130249 1.127 316.130432 4.641 317.126648 7.548 318.134125 1.018 329.126373 7.025 330.13623 1.439 331.141693 3.135 340.13031 0.685 343.141388 8.403 344.148926 1.016 345.156891 5.798 355.140106 0.768 357.157013 5.208 358.159912 1.158 369.157593 0.791 370.152863 3.508 371.172974 1.751 384.168182 4.418 385.176178 26.945 398.182617 0.771 399.190369 1.072 413.207764 2.799 414.213776 5.89 415.186432 2.3 444.22525 87.563004 END IONS BEGIN IONS TITLE=CCMSLIB00010135645 PEPMASS=444.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lanraplenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135645 SCANS=5921 42.033669 3.135 44.049316 0.889 56.049217 26.421 58.064869 2.526 59.049015 0.752 68.049133 2.499 70.064789 21.84 72.080421 1.595 82.064766 2.145 83.05999 3.696 84.080391 100.0 84.086456 1.98 84.089439 2.097 84.091988 0.857 86.059631 0.99 86.096024 2.136 94.064911 0.799 96.08046 2.435 97.075882 0.777 100.075401 1.352 104.049026 1.343 106.064919 0.97 111.091331 3.356 112.075142 1.042 114.091003 5.576 117.056862 1.641 118.064812 2.881 119.072639 3.53 120.055656 0.75 130.064743 6.692 131.060028 1.295 131.072327 0.725 132.067963 3.097 132.080444 7.024 134.08342 1.367 135.066422 0.658 144.080551 3.403 145.075851 1.702 145.088562 3.291 146.083267 0.73 146.095779 0.683 147.091461 1.525 157.07576 0.861 158.083832 0.724 159.091354 2.232 160.099304 0.906 173.107315 2.52 173.529938 0.937 187.123154 1.53 188.130768 2.356 201.088181 1.114 209.082657 1.462 213.088318 1.92 224.093506 0.76 227.091736 3.534 228.099335 10.813 272.093628 0.705 275.105072 1.003 289.119476 0.912 302.115356 5.465 303.123322 3.196 304.130249 1.127 316.130707 4.632 317.126923 7.548 329.126648 7.025 330.136871 1.439 331.142212 2.777 340.13031 0.685 343.141846 8.037 344.150421 0.979 345.157379 3.63 357.15744 4.252 369.158173 0.791 370.153198 3.508 371.17337 0.9 384.169037 3.658 385.177002 8.326 END IONS BEGIN IONS TITLE=CCMSLIB00010135646 PEPMASS=444.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lanraplenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135646 SCANS=5922 49.356583 1.561 49.35957 2.062 70.064682 1.969 84.080315 1.897 114.090851 2.592 385.175049 2.293 413.208923 0.715 414.211639 2.951 415.184235 0.805 444.22525 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135647 PEPMASS=444.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lanraplenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135647 SCANS=5923 42.033638 1.741 56.04916 13.785 58.064777 2.18 68.049088 1.221 70.064697 29.620001 72.08036 1.86 82.064659 0.929 83.059837 1.331 84.080284 100.0 84.086533 2.451 84.089371 2.516 86.059578 1.114 86.096062 2.399 94.064911 0.866 96.080307 3.73 100.07518 1.502 111.091156 3.539 112.075623 0.868 114.09079 19.155001 118.064552 1.003 119.072472 2.063 130.064651 1.945 132.080276 2.757 141.101639 1.055 144.079987 1.436 145.088181 1.544 159.090958 1.534 173.10672 0.864 173.531357 0.896 187.122574 1.983 188.130325 3.937 218.140884 1.308 227.091187 1.206 228.098907 7.569 302.11557 1.048 303.121948 1.611 316.130157 5.355 317.126129 4.813 318.134125 1.174 329.125854 4.376 330.135468 1.359 331.141205 3.617 343.140961 9.695 344.147461 1.173 345.156586 6.689 355.140106 0.886 357.156677 6.008 358.159912 1.336 369.156952 0.791 370.152374 2.637 371.172791 2.02 384.16745 5.097 385.175995 31.087 398.182617 0.89 399.190369 1.237 413.207489 3.23 414.214722 6.795 415.187103 2.654 444.22525 8.757 END IONS BEGIN IONS TITLE=CCMSLIB00010135648 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135648 SCANS=5924 42.033886 0.493 43.029133 0.502 44.013126 14.688 50.015106 5.023 51.004097 0.624 51.022942 4.571 53.002205 4.564 53.038597 0.121 54.033825 4.069 55.017872 0.218 57.0135 1.074 60.983917 0.539 65.038528 7.902 66.014915 0.581 66.046349 3.266 67.029037 0.463 70.008682 0.376 74.015022 15.71 75.003998 3.43 75.022865 78.553001 75.025345 0.728 75.028267 0.101 76.011856 0.353 76.030685 1.783 77.019669 1.464 77.038528 0.594 79.017784 0.251 80.02562 0.284 82.028732 0.136 84.024368 0.172 84.080566 0.233 84.983887 6.366 86.963196 0.121 86.999504 2.252 90.014923 2.216 93.013359 0.146 93.033432 6.408 94.021263 0.223 94.041237 11.918 95.049072 1.73 100.018837 0.367 101.015274 0.125 102.0149 1.407 103.022736 0.859 104.030525 0.141 105.025848 0.146 105.044662 0.257 108.983902 1.095 110.999557 8.497 111.023979 0.765 111.043991 3.073 112.031792 0.348 113.015152 4.766 113.017609 0.118 114.994476 0.186 115.010254 0.223 116.990059 0.562 121.032127 0.576 121.039574 0.967 128.990097 0.255 129.010086 55.835999 129.012344 0.491 129.015121 0.469 129.017441 0.207 129.997986 0.163 130.040955 0.18 131.014252 0.135 132.033798 0.135 132.036713 11.136 138.01062 0.454 138.034943 0.111 138.969467 0.327 138.984573 0.174 138.988205 0.542 138.994461 100.0 138.996948 1.109 138.999451 0.564 139.003067 0.493 139.005615 39.617001 139.007996 0.184 139.013031 0.361 139.019974 0.487 140.002762 0.253 144.001068 0.133 146.016724 1.938 147.000626 0.934 148.030487 0.582 149.708557 0.137 149.711777 0.189 149.713898 0.386 149.716248 0.602 149.719803 0.188 149.723343 0.108 150.047302 3.865 152.042969 17.645 156.001038 2.188 156.020996 26.934999 156.028412 0.132 156.996292 2.752 170.004181 0.156 173.521652 0.203 173.523163 0.439 173.526154 0.476 173.531448 0.309 178.022354 0.421 200.602676 0.28 222.040222 0.234 222.616531 0.774 265.993896 1.746 270.052704 0.3 272.020081 0.791 284.005066 0.414 285.015533 5.234 290.031097 0.251 303.026215 0.915 305.021545 7.958 309.000916 0.456 315.026215 2.02 323.032776 0.319 460.034363 9.029 END IONS BEGIN IONS TITLE=CCMSLIB00010135649 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135649 SCANS=5925 44.013008 2.824 51.022785 0.618 74.014946 0.311 75.022758 1.151 84.080566 0.315 86.999283 0.854 93.033257 1.233 94.041031 0.31 102.014946 0.334 110.999603 2.883 111.044121 0.426 113.015038 2.666 129.009995 20.108999 132.036636 1.793 138.01091 0.344 138.969467 0.442 138.994415 100.0 139.005341 11.546 139.013901 0.489 139.019974 0.659 146.016724 2.624 150.047104 0.668 152.042999 13.003 156.00145 0.646 156.020981 26.297001 173.526917 0.645 173.531448 0.419 178.022354 0.569 200.602676 0.379 222.616531 1.048 265.993896 2.363 272.020081 1.071 284.005066 0.56 285.016022 4.614 290.031097 0.34 303.027008 0.502 305.021942 8.677 309.000916 0.617 315.026215 2.734 323.032776 0.432 460.034363 12.224 END IONS BEGIN IONS TITLE=CCMSLIB00010135650 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135650 SCANS=5926 44.013008 2.824 51.022785 0.618 74.014946 0.311 75.022758 1.151 84.080566 0.315 86.999283 0.854 93.033257 1.233 94.041031 0.31 102.014946 0.334 110.999557 2.883 111.044121 0.426 113.015038 2.666 129.009995 20.108999 132.036636 1.793 138.01091 0.344 138.994385 100.0 139.005569 11.546 139.020126 0.647 146.01683 1.224 150.047104 0.668 152.04306 4.249 156.00145 0.646 156.020981 7.649 173.531357 0.419 285.016022 4.614 303.027008 0.502 305.022217 1.517 END IONS BEGIN IONS TITLE=CCMSLIB00010135651 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135651 SCANS=5927 111.000008 0.368 129.01001 0.686 138.969467 0.49 138.994431 100.0 139.004242 1.982 139.013901 0.541 139.019836 0.73 146.016724 2.906 152.043015 14.399 156.021011 29.118999 173.527328 0.714 178.022354 0.63 200.602676 0.42 265.994171 2.617 272.020416 1.186 284.005066 0.62 290.031097 0.376 305.022186 9.608 309.000916 0.683 315.026459 3.028 323.033264 0.394 460.036316 2.438 END IONS BEGIN IONS TITLE=CCMSLIB00010135652 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135652 SCANS=5928 138.994415 100.0 139.004044 1.911 146.016556 2.732 152.042908 22.343 156.020935 38.335999 173.526443 2.17 173.53157 1.197 222.616531 3.94 265.993561 7.659 272.019592 2.709 305.02124 13.566 315.02594 9.615 323.032349 1.623 460.034027 45.936001 END IONS BEGIN IONS TITLE=CCMSLIB00010135653 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135653 SCANS=5929 44.013008 2.824 51.022785 0.618 74.014946 0.311 75.022758 1.151 84.080566 0.315 86.999283 0.854 93.033257 1.233 94.041031 0.31 102.014946 0.334 110.999557 2.883 111.044121 0.426 113.015038 2.666 129.01001 20.108999 132.036636 1.793 138.01091 0.344 138.9944 100.0 139.005569 11.546 139.020126 0.647 146.01683 1.224 150.047104 0.668 152.04306 4.249 156.00145 0.646 156.021011 7.649 285.016022 4.614 303.027008 0.502 305.022217 1.517 END IONS BEGIN IONS TITLE=CCMSLIB00010135654 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135654 SCANS=5930 111.000008 0.368 129.01001 0.686 138.969467 0.49 138.994431 100.0 139.004242 1.982 139.013901 0.541 139.019836 0.73 146.016724 2.906 152.04303 14.399 156.021011 29.118999 173.527237 0.574 178.022354 0.63 200.602676 0.42 265.994171 2.617 272.020416 1.186 284.005066 0.62 290.031097 0.376 305.022217 9.608 309.000916 0.683 315.026459 3.028 323.033264 0.394 460.036316 2.438 END IONS BEGIN IONS TITLE=CCMSLIB00010135655 PEPMASS=460.035 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=MCE-DRUG NAME=Parimifasor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1 INCHI=InChI=1S/C18H11Cl2F4N5O/c19-10-3-1-2-9(4-10)16(30)27-17(25-13-6-11(20)5-12(21)7-13)26-15-8-14(28-29-15)18(22,23)24/h1-8H,(H3,25,26,27,28,29,30) INCHIAUX=GPLAWHGEODGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135655 SCANS=5931 138.994415 100.0 139.004044 1.911 146.016556 2.732 152.042877 22.343 156.02095 38.335999 173.526443 2.17 222.616531 3.94 265.993561 7.659 272.019592 2.709 305.02124 13.566 315.02594 9.615 323.032349 1.623 460.033997 45.936001 END IONS BEGIN IONS TITLE=CCMSLIB00010135656 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135656 SCANS=5932 51.022934 1.235 52.018158 1.33 65.038521 4.061 66.033661 1.467 67.041557 2.501 77.038536 0.702 89.038506 1.246 90.046288 0.916 91.054092 100.0 91.061218 1.366 95.049072 1.3 98.999512 0.927 102.046341 1.535 105.033455 3.432 107.049034 10.793 115.054184 1.161 117.057281 1.582 117.069572 1.428 119.049095 1.225 125.015213 10.066 129.010132 0.686 129.057236 1.99 130.041397 1.442 131.03656 2.291 135.043976 14.317 141.010162 4.569 143.073074 1.254 145.064697 2.713 146.059784 1.957 149.712463 1.971 149.716293 3.983 149.718552 2.819 149.721497 0.839 152.026138 0.653 153.010254 2.065 154.005325 3.452 156.044296 1.239 157.052246 3.059 159.031464 2.891 164.070267 2.162 170.059998 1.885 172.07576 1.737 173.517212 1.442 173.521576 2.41 173.525223 2.581 173.531281 1.649 176.033722 1.193 178.005783 1.426 180.021164 67.579002 185.070908 2.523 186.079391 1.632 192.021194 3.703 194.036911 11.452 195.081116 1.278 218.07312 0.646 219.032211 10.648 221.047684 3.319 222.0914 4.572 247.027039 17.527 247.086731 5.525 248.071045 0.661 249.042587 30.316 275.081879 5.965 280.053589 1.241 281.037231 0.688 281.048462 1.047 290.105713 5.262 310.050751 10.851 311.094727 6.438 325.073792 45.106998 351.076569 1.725 369.063141 2.376 488.136261 34.907001 END IONS BEGIN IONS TITLE=CCMSLIB00010135657 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135657 SCANS=5933 65.038528 4.061 66.033661 1.467 67.041557 2.501 91.054085 100.0 91.061218 1.366 105.033539 1.627 107.049034 10.793 117.069427 1.428 119.049095 1.225 125.015388 1.728 131.03656 2.291 135.043976 14.317 141.010178 4.569 143.073151 1.254 145.064667 2.713 146.059784 1.957 149.715973 1.5 153.010315 2.065 154.005341 2.587 157.052292 3.059 159.031464 2.891 164.070267 2.162 170.059891 1.885 172.075699 1.737 173.517212 1.442 173.520874 2.41 173.531281 1.649 176.033722 1.193 178.005783 1.426 180.021194 67.579002 185.070969 2.523 186.079391 1.632 192.021194 3.703 194.036942 11.452 195.081116 1.278 219.032211 10.648 221.047684 3.319 222.09137 4.572 247.027039 17.527 247.086609 2.804 249.042526 30.316 275.081848 5.965 280.053925 1.241 290.105865 5.262 310.050812 10.851 311.094696 6.438 325.073792 45.106998 351.076569 1.725 369.063141 2.376 488.136261 34.907001 END IONS BEGIN IONS TITLE=CCMSLIB00010135659 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135659 SCANS=5935 65.038528 4.061 66.033661 1.467 67.041557 2.501 91.054085 100.0 91.061218 1.366 105.033539 1.627 107.049034 10.793 117.069427 1.428 119.049095 1.225 125.015388 1.728 131.03656 2.291 135.043976 14.317 141.010178 4.569 143.073151 1.254 145.064667 2.713 149.715973 1.5 153.010315 2.065 154.005341 2.587 157.052292 3.059 159.031464 2.891 170.059891 1.885 172.075699 1.737 176.033722 1.193 178.005783 1.426 180.021194 67.579002 185.070969 2.523 186.079391 1.632 192.021194 3.703 194.036942 11.452 195.081116 1.278 219.032211 10.648 221.047684 3.319 247.027039 17.527 247.086609 2.804 249.042633 23.766001 275.081848 5.965 280.053925 1.241 290.105865 5.262 310.050812 10.851 311.094604 1.218 351.076569 1.725 END IONS BEGIN IONS TITLE=CCMSLIB00010135660 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135660 SCANS=5936 91.054024 9.79 146.059799 4.437 173.517212 4.13 222.091125 9.282 249.042648 42.015999 311.09491 8.983 325.073975 90.399002 369.064178 3.909 488.136566 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135661 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135661 SCANS=5937 91.054123 20.385 135.044006 3.803 146.059784 4.339 164.070267 4.794 173.520874 5.343 222.091537 10.135 249.042435 67.208 311.094604 14.273 325.073639 100.0 369.062561 5.267 488.135742 42.958 END IONS BEGIN IONS TITLE=CCMSLIB00010135662 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135662 SCANS=5938 65.038528 4.061 66.033661 1.467 67.041557 2.501 91.054092 100.0 91.061218 1.366 105.033539 1.627 107.049034 10.793 117.069427 1.428 119.049095 1.225 125.015388 1.728 131.03656 2.291 135.043976 14.317 141.010178 4.569 143.073151 1.254 145.064667 2.713 153.010315 2.065 154.005341 2.587 157.052292 3.059 159.031464 2.891 170.059891 1.885 172.075699 1.737 176.033722 1.193 178.005783 1.426 180.021194 67.579002 185.070969 2.523 186.079391 1.632 192.021194 3.703 194.036942 11.452 195.081116 1.278 219.032211 10.648 221.047684 3.319 247.027039 17.527 247.086609 2.804 249.042633 23.766001 275.081848 5.965 280.053925 1.241 290.105865 5.262 310.050812 10.851 311.094604 1.218 351.076569 1.725 END IONS BEGIN IONS TITLE=CCMSLIB00010135663 PEPMASS=488.137 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=MCE-DRUG NAME=Nidufexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135663 SCANS=5939 91.054123 20.385 135.044006 3.803 146.059784 4.339 164.070267 4.794 173.520981 5.164 222.091537 10.135 249.042435 67.208 311.094604 14.273 325.073639 100.0 369.062561 5.267 488.135742 42.958 END IONS BEGIN IONS TITLE=CCMSLIB00010135664 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135664 SCANS=5940 41.038681 0.369 42.03392 1.49 43.029156 11.258 43.04174 1.064 48.983997 0.507 50.015163 0.163 51.022968 0.832 53.00222 1.572 56.049511 5.747 58.065144 59.533001 58.068127 0.802 58.071056 0.464 60.055637 5.209 62.015129 0.216 62.018272 0.395 63.023064 0.297 63.026608 0.239 65.038551 1.799 66.046387 0.611 68.02433 5.159 72.983925 2.178 74.015053 0.868 75.022896 21.392 75.02536 0.243 76.030701 0.26 79.017876 0.163 83.060364 4.648 84.983917 1.315 85.050934 0.644 86.999588 0.896 88.018036 0.201 89.025894 0.246 90.033806 0.557 91.041634 0.945 93.03347 1.928 93.057297 4.662 94.041283 2.954 95.049088 0.536 96.983955 0.42 97.979195 0.21 98.999588 4.1 100.018097 1.197 100.086922 22.607 103.054138 0.268 110.999588 2.946 111.044044 2.324 116.036888 0.955 117.044731 0.152 117.057327 0.743 118.028702 0.258 118.052544 3.012 121.039642 0.357 123.994843 3.739 125.015327 0.676 125.08223 1.072 126.01049 6.159 128.026169 5.215 128.036942 0.314 129.010147 25.054001 129.013046 0.153 130.065109 1.876 131.072922 0.655 137.002777 0.395 138.010529 0.859 139.005768 22.410999 140.00296 0.174 143.047836 0.665 149.700836 0.212 149.704498 0.143 149.713287 0.372 149.716141 0.611 149.718643 0.385 149.723984 0.288 151.005768 8.25 151.018478 0.326 152.013657 0.385 152.026138 0.64 153.014069 0.365 153.018494 0.844 153.021423 51.75 153.028656 0.305 164.001038 0.366 165.021423 1.298 168.057724 1.932 169.016449 0.295 170.04808 32.02 170.056549 0.258 170.064453 0.21 173.522171 0.235 173.524338 0.594 178.007675 0.229 178.016815 35.880001 179.001053 0.15 191.923096 0.518 193.042267 0.37 193.052856 57.007999 195.04335 90.329002 195.05162 0.506 195.053726 0.58 196.02742 1.584 210.080048 0.294 235.075027 2.746 252.040146 0.674 252.10141 100.0 252.15123 0.355 252.163406 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135665 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135665 SCANS=5941 41.038715 0.324 42.033966 0.922 43.02916 4.573 43.041843 0.335 56.049488 1.3 58.065151 59.533001 58.068127 0.802 58.071056 0.464 60.055637 5.209 62.018272 0.395 63.023384 0.297 63.026608 0.239 68.024307 1.699 83.060364 4.648 85.050934 0.644 93.057404 1.088 100.086929 22.607 118.052589 1.626 125.08223 1.072 126.010475 2.647 128.026215 5.215 128.036942 0.314 129.010223 1.685 139.005875 2.451 151.005783 2.063 152.026108 0.33 153.0215 36.205002 165.021286 0.294 168.057724 1.932 170.048264 12.142 170.064453 0.21 173.524796 0.594 178.016998 17.381001 191.923096 0.518 193.052948 19.299999 195.043427 50.125 196.027649 0.701 210.080048 0.294 235.075027 2.746 252.040146 0.674 252.10141 100.0 252.15123 0.355 252.163406 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135666 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135666 SCANS=5942 41.038715 0.544 42.033966 1.549 43.02916 7.682 43.041843 0.563 56.049488 2.184 58.065144 100.0 58.068356 0.604 58.071056 0.779 60.055645 4.139 62.018272 0.663 68.024307 2.853 83.060349 7.807 85.050896 0.791 93.057404 1.828 100.086945 6.874 118.052589 2.731 126.010475 4.446 128.026215 8.759 128.036942 0.527 129.010223 2.831 139.005875 4.118 151.005783 3.465 152.026108 0.554 153.021484 60.816002 165.021286 0.494 168.057693 1.575 170.048279 7.552 173.524689 0.998 178.016998 29.195999 193.052963 13.814 195.043427 12.903 196.027649 1.177 END IONS BEGIN IONS TITLE=CCMSLIB00010135667 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135667 SCANS=5943 58.065189 78.974998 58.068024 1.6 60.055672 10.392 83.060379 2.827 85.050957 1.284 100.086952 45.099998 125.082161 2.139 153.021561 5.556 168.0578 3.853 170.048233 24.223 178.017075 2.394 191.923126 1.034 193.052917 38.504002 195.043411 100.0 235.074982 5.479 252.101288 55.598 END IONS BEGIN IONS TITLE=CCMSLIB00010135668 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135668 SCANS=5944 58.065102 20.330999 58.068134 0.37 60.055576 3.35 63.023384 0.297 63.026608 0.239 83.060593 0.278 100.086876 12.436 125.082367 0.51 153.022202 0.343 168.057571 1.012 170.048279 4.66 170.064453 0.21 173.525009 0.321 191.92305 0.391 193.052994 9.743 195.043457 27.812 210.080048 0.294 235.075104 1.806 252.040146 0.674 252.10144 100.0 252.15123 0.355 252.163406 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135669 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135669 SCANS=5945 41.038715 0.544 42.033966 1.549 43.029209 7.682 43.041843 0.563 56.049538 2.184 58.065205 100.0 58.071945 0.779 60.055698 4.139 68.024376 2.853 83.060417 7.807 85.050896 0.791 93.057404 1.828 100.087006 6.874 118.052673 2.731 126.010559 4.446 128.026245 8.759 128.036942 0.527 129.010315 2.831 139.00592 4.118 151.00589 3.465 152.026108 0.554 153.021545 60.816002 165.021286 0.494 168.057693 1.575 170.048309 7.552 173.524689 0.998 178.017029 29.195999 193.052963 13.814 195.043442 12.903 196.027649 1.177 END IONS BEGIN IONS TITLE=CCMSLIB00010135670 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135670 SCANS=5946 58.065178 78.974998 58.068024 1.6 60.05566 10.392 83.06031 2.827 85.050957 1.284 100.086937 45.099998 125.082161 2.139 153.021545 5.556 168.057785 3.853 170.048203 24.223 178.016968 2.394 193.052887 38.504002 195.043365 100.0 235.074951 5.479 252.101242 55.598 END IONS BEGIN IONS TITLE=CCMSLIB00010135671 PEPMASS=252.101 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=MCE-DRUG NAME=Cycloguanil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 INCHI=InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) INCHIAUX=QMNFFXRFOJIOKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135671 SCANS=5947 58.065166 20.330999 58.068134 0.37 60.055641 3.35 63.023384 0.297 63.026608 0.239 83.060593 0.278 100.086952 12.436 125.082367 0.51 153.022202 0.343 168.057648 1.012 170.048325 4.66 170.064453 0.21 173.525009 0.321 191.922546 0.347 193.053009 9.743 195.043488 27.812 210.080048 0.294 235.075012 1.806 252.040146 0.674 252.10144 100.0 252.15123 0.355 252.163406 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010135682 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135682 SCANS=5958 41.038647 3.161 51.02298 0.701 53.038582 1.132 55.017857 1.025 55.054256 15.024 57.069939 2.902 65.038559 2.319 67.054214 34.907001 69.069878 9.507 71.085594 1.735 77.038567 1.61 78.046356 1.165 79.054222 8.294 81.069885 28.167999 83.085518 5.779 87.022888 0.576 89.038528 0.62 91.054207 3.102 93.069862 3.476 95.049126 1.531 95.085571 30.775999 97.101242 7.35 102.046356 1.905 103.054291 0.698 105.069923 1.659 107.049187 16.518999 107.085785 1.083 109.101273 12.144 111.02285 0.639 111.117004 2.308 115.054207 19.016001 116.062027 6.877 117.069946 6.022 121.064949 2.146 123.117188 1.639 126.046371 4.192 127.054199 6.798 128.062057 12.273 129.069901 18.066 131.049225 21.379999 131.085587 2.049 133.064926 5.834 137.060135 0.89 137.132645 6.784 139.05423 2.67 140.062057 1.948 141.069931 24.459999 142.077698 0.47 143.049377 0.978 143.085709 5.52 144.057037 6.501 145.06488 38.897999 147.080826 1.712 149.023468 3.47 149.713593 0.792 149.715912 3.071 149.71846 0.563 150.046494 5.406 151.054291 3.624 151.148361 26.141001 152.062088 34.046001 152.065796 0.549 153.069885 8.272 154.077789 5.15 155.049271 3.513 155.060349 9.589 155.085663 5.862 156.057205 15.171 156.093597 0.488 157.064957 47.679001 158.072723 1.652 159.080688 9.046 161.038712 0.969 163.054398 0.577 165.054779 4.765 165.070068 29.870001 165.164169 10.258 166.077881 10.305 167.085754 9.908 168.057144 3.168 168.093506 1.014 169.064987 28.353001 169.101334 9.106 170.072998 2.383 171.080795 14.708 173.521515 1.242 173.524475 1.529 173.526306 0.879 176.06218 1.22 177.070099 0.557 178.077881 2.154 179.070175 0.996 179.085922 5.645 181.065079 2.578 181.101318 2.402 182.072983 7.204 183.080826 11.072 183.117447 1.854 184.088593 15.179 185.059952 2.805 185.096436 9.443 191.070602 23.518 193.102295 0.899 195.080704 0.753 195.091827 5.705 196.088608 3.044 197.061783 1.392 197.085587 0.504 197.096298 99.0 198.104355 2.854 199.112228 1.72 202.062851 0.47 203.070602 35.327 205.065033 0.52 205.086411 6.381 207.08078 2.41 209.107681 0.618 211.112122 20.212 215.070755 30.062 217.086517 20.120001 225.091568 5.658 225.128021 1.378 229.086334 3.118 231.102066 7.817 233.117294 1.197 239.106903 0.806 243.101944 64.378998 245.118271 2.894 247.133743 1.142 257.117584 24.962999 259.133453 4.365 271.133606 8.491 273.149292 7.565 285.149506 4.501 287.164825 1.324 299.164978 1.419 309.221741 9.202 337.216705 1.386 355.226898 100.0 373.236877 5.393 END IONS BEGIN IONS TITLE=CCMSLIB00010135683 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135683 SCANS=5959 41.038731 1.233 55.017811 1.025 55.054253 15.024 57.069939 2.902 67.054214 34.907001 69.069878 9.507 71.085594 1.735 79.054214 8.258 81.069893 28.167999 83.085518 5.779 91.054222 3.102 93.069855 3.476 95.049118 1.143 95.085594 30.775999 97.10125 7.35 105.069962 1.659 107.049194 16.518999 107.085785 1.083 109.101303 12.144 111.117004 2.308 115.054413 3.393 117.070015 6.022 121.064949 2.146 123.117188 1.639 128.062256 5.828 129.070038 11.799 131.049271 19.898001 131.085587 2.049 133.064957 5.834 137.060135 0.89 137.13266 6.784 141.070068 14.924 143.085709 5.52 144.05722 3.278 145.065002 38.897999 147.080826 1.712 149.023468 3.47 151.148376 26.141001 152.062057 0.976 153.069839 2.065 154.078217 1.353 155.049515 1.415 155.085846 4.607 156.057297 15.171 157.065079 38.389999 158.072723 1.652 159.080688 9.046 165.054794 4.765 165.070267 9.076 165.164185 10.258 166.078094 2.005 167.085876 5.251 168.057449 1.024 168.093536 1.014 169.065125 28.353001 169.101349 8.012 170.073074 2.383 171.080795 14.708 173.521149 1.242 173.524078 1.234 179.070175 0.996 179.086212 5.645 181.065399 1.243 181.101349 2.402 182.073166 5.518 183.080994 11.072 183.117752 1.854 184.088852 7.057 185.059982 2.805 185.09668 6.078 191.070633 23.518 193.102921 0.899 195.091553 1.535 196.088776 3.044 197.061783 1.392 197.096558 50.186001 198.104614 2.854 199.112411 1.72 203.070755 35.327 205.086426 6.381 207.081009 1.211 211.112259 11.126 215.070786 30.062 217.086533 20.120001 225.092178 2.481 225.128021 1.378 229.086304 3.118 231.102097 7.817 233.117294 1.197 243.102081 64.378998 245.118271 2.894 247.133743 1.142 257.117737 24.962999 259.133453 4.365 271.133606 8.491 273.149323 7.565 285.149567 4.501 287.164825 1.324 299.164978 1.419 309.221741 9.202 337.216705 1.386 355.226868 100.0 373.236877 5.393 END IONS BEGIN IONS TITLE=CCMSLIB00010135684 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135684 SCANS=5960 41.038731 2.456 55.017811 2.042 55.054253 29.937 57.069889 5.783 67.054207 69.554001 69.069855 18.943001 71.085625 2.916 79.054214 16.454 81.069862 56.126999 83.085503 9.032 91.054222 6.181 93.069855 6.927 95.049118 2.277 95.085556 61.324001 97.101013 3.024 105.069962 3.306 107.049194 32.915001 107.085785 2.158 109.101257 19.423 115.054413 6.76 117.070015 11.999 121.064949 4.275 123.117256 2.115 128.062256 11.613 129.070038 23.51 131.049271 39.647999 131.085587 4.083 133.064957 11.624 137.060135 1.772 141.070068 29.738001 143.085709 11.0 144.05722 6.532 145.065018 77.507004 147.080826 3.411 149.02356 6.322 152.062057 1.944 153.069839 4.115 154.078217 2.697 155.049515 2.819 155.085846 9.18 156.057297 30.229 157.065079 76.495003 158.072723 3.292 159.080688 18.024 165.054733 9.495 165.070267 18.084 166.078094 3.995 167.085876 10.464 168.057449 2.04 168.093536 2.021 169.065125 56.494999 169.101349 15.964 170.073074 4.748 171.08075 29.308001 173.521149 2.475 179.070175 1.984 179.086212 11.248 181.065399 2.476 181.101349 4.787 182.073166 10.996 183.080994 22.062 183.117752 3.694 184.088852 14.061 185.09668 12.112 191.070999 2.841 193.102921 1.791 195.091553 3.059 196.088776 6.066 197.061752 2.773 197.096588 100.0 198.104614 5.688 199.112411 3.428 203.070816 40.205002 207.081009 2.414 211.112335 22.169001 215.070786 59.902 217.086777 9.843 225.092697 1.981 225.128021 2.747 229.086456 5.194 243.102203 9.606 257.118073 2.004 END IONS BEGIN IONS TITLE=CCMSLIB00010135685 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135685 SCANS=5961 57.070019 1.153 67.054268 1.494 71.085518 1.484 81.069923 3.957 83.08548 3.176 95.085602 10.34 97.101257 6.4 109.101273 5.874 111.117035 1.528 137.132706 4.512 149.023209 2.104 151.148315 18.214001 157.06488 1.891 165.05455 1.04 165.164078 7.003 173.523392 1.234 185.059799 1.788 191.070541 16.858999 197.096283 2.677 203.070587 22.528999 205.086411 4.485 215.070663 11.558 217.086349 11.694 229.085922 2.015 231.101974 5.952 233.116989 1.06 243.101944 50.167999 245.118393 2.649 247.133957 0.966 257.117615 17.798 259.133118 3.447 271.133392 6.244 273.149292 6.362 285.149597 3.5 287.164032 1.09 299.164764 1.115 309.221558 5.903 337.21701 1.175 355.226715 100.0 373.237305 5.393 END IONS BEGIN IONS TITLE=CCMSLIB00010135686 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135686 SCANS=5962 57.069965 2.972 67.054283 6.333 69.069984 2.711 71.085632 2.695 81.069984 13.315 83.085556 8.976 95.085648 33.528 97.101295 11.417 109.101349 18.863001 111.116989 3.585 123.117142 2.546 137.132629 10.538 145.064789 2.741 149.02356 5.39 151.148422 40.604 157.06514 7.907 165.054977 4.091 165.164261 15.934 171.081268 2.597 173.52478 1.86 185.060104 4.357 191.070663 36.529999 197.061844 1.538 197.096481 14.271 203.070831 54.874001 205.086426 9.911 211.111938 3.814 215.070847 35.575001 217.086578 31.253 225.09198 3.854 229.086426 4.843 231.102188 12.142 233.117569 1.859 243.102188 100.0 245.118149 4.495 247.13356 1.773 257.117828 38.775002 259.133728 6.781 271.133789 13.188 273.149323 11.751 285.149536 6.992 287.165497 2.056 299.165131 2.204 309.221863 14.293 337.216461 2.154 355.227142 95.568001 373.234711 1.589 END IONS BEGIN IONS TITLE=CCMSLIB00010135687 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135687 SCANS=5963 41.038654 4.365 42.033871 1.013 44.049511 11.96 44.235531 0.75 50.015167 0.605 51.022961 13.0 52.026302 0.599 53.002228 0.737 53.038601 2.542 55.054237 9.809 56.049473 7.521 62.015152 0.587 63.022938 4.654 64.030739 0.442 65.038574 43.139999 66.046387 0.458 67.05423 0.562 68.049446 0.792 69.057259 0.352 69.069855 1.755 70.021309 1.692 70.065071 1.351 71.029137 3.243 77.038528 9.677 78.041901 0.4 78.046394 5.447 79.017838 20.865 79.054138 4.701 81.069756 11.35 82.064934 3.324 83.010284 4.399 83.029129 2.927 84.080498 2.32 89.038513 0.82 91.054222 100.0 91.058456 0.373 92.025627 4.198 93.069878 1.097 95.049103 11.064 96.052422 0.525 97.08857 1.31 98.096344 71.567001 98.099213 0.789 99.024048 26.264999 101.019722 3.265 102.046455 0.457 103.054214 4.093 104.062035 5.911 105.033424 15.824 105.044678 1.971 105.069809 0.446 106.036682 0.454 107.012741 40.466999 110.016113 0.411 111.024002 1.107 114.027573 3.305 115.054184 1.873 117.069847 3.609 119.08548 58.618999 119.090561 0.459 127.018959 32.011002 127.021782 0.359 127.035355 1.687 129.014648 1.979 133.025986 1.088 135.007675 13.625 141.025742 0.38 142.022537 1.14 143.030212 0.353 145.025864 0.458 149.703262 0.62 149.710663 0.918 149.713821 1.783 149.715881 2.986 149.724274 0.795 149.731003 0.405 152.034286 0.848 153.01825 13.864 170.017578 0.474 171.025314 1.313 173.517426 0.891 173.521255 0.483 173.524338 1.541 173.527359 1.263 175.036758 0.686 181.027237 5.164 187.036652 0.581 190.023712 3.761 203.031708 0.727 204.102097 1.379 207.04303 0.583 209.022186 32.785999 215.031555 0.747 218.018707 7.362 225.0336 5.911 232.096985 99.122002 236.029297 42.547001 237.017059 11.157 237.033463 0.375 253.028366 5.352 254.036072 0.744 281.023682 1.637 301.029663 38.403999 315.109253 0.878 398.118683 44.669998 415.146881 7.668 END IONS BEGIN IONS TITLE=CCMSLIB00010135688 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135688 SCANS=5964 44.049404 13.15 53.038567 4.254 55.054104 4.795 56.049358 7.616 79.054008 21.379 81.069656 58.584999 82.06485 17.159 84.080498 11.978 97.088463 4.426 98.096191 100.0 105.033295 8.659 119.08532 23.874001 153.018082 3.967 173.517426 4.599 173.524796 7.952 173.527359 6.521 209.022247 10.317 232.097351 32.873001 236.029984 15.491 237.017105 12.716 253.028381 6.38 281.024353 3.938 301.030182 41.988998 315.109253 4.531 398.119843 21.691 415.146881 39.577 END IONS BEGIN IONS TITLE=CCMSLIB00010135689 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135689 SCANS=5965 44.049412 18.872 53.038567 6.105 55.054104 6.882 56.049358 10.93 79.054001 30.681999 81.069664 84.078003 82.064827 24.625999 84.080536 17.190001 97.088463 6.351 98.096184 100.0 105.033043 7.868 119.085335 33.946999 153.018082 5.693 173.527359 9.358 209.022247 14.806 232.097382 47.176998 236.029984 22.232 237.017105 18.249001 253.028381 9.157 281.024353 5.651 301.030243 60.261002 END IONS BEGIN IONS TITLE=CCMSLIB00010135690 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135690 SCANS=5966 98.096519 11.967 119.085289 53.688999 173.517426 11.621 173.52449 20.093 398.119415 19.048 415.146881 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135691 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135691 SCANS=5967 44.049397 9.205 79.054016 11.573 81.069656 48.445 82.064911 6.079 84.080452 8.466 98.096176 100.0 105.033447 8.659 119.085327 23.874001 173.525146 7.27 232.09726 11.559 301.030121 41.300999 315.109253 4.531 398.119995 21.691 END IONS BEGIN IONS TITLE=CCMSLIB00010135692 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135692 SCANS=5968 44.049465 25.327999 79.054085 26.389 81.069656 100.0 84.080528 24.927999 98.096191 97.285004 105.033043 27.756001 119.08548 21.162001 173.527359 33.014 209.02211 20.445 232.097168 51.540001 236.030823 19.309999 237.017731 18.193001 301.030273 84.134003 END IONS BEGIN IONS TITLE=CCMSLIB00010135693 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135693 SCANS=5969 119.085197 19.593 173.517426 18.247999 398.119965 27.802 415.14743 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135694 PEPMASS=415.145 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=MCE-DRUG NAME=flecainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135694 SCANS=5970 81.069679 60.224998 98.096214 100.0 105.033447 28.819 119.08532 20.514999 173.526108 19.443001 232.09761 18.26 301.030029 77.678001 398.120697 34.632 END IONS BEGIN IONS TITLE=CCMSLIB00010135695 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135695 SCANS=5971 41.038647 0.471 42.033886 0.22 50.015156 0.427 51.022961 1.548 52.018204 0.692 52.030766 0.194 53.038593 0.224 54.033787 0.616 56.013107 0.605 56.049492 1.076 56.26125 0.097 61.007328 0.139 63.022938 0.093 63.266396 0.229 66.033806 4.433 67.041649 0.157 68.013016 0.367 74.015091 0.527 75.022919 0.782 76.01815 0.309 76.030777 0.095 77.025963 2.205 78.033768 3.11 79.02903 0.307 79.041611 0.838 80.013054 0.151 80.049469 0.262 81.04467 2.008 84.044403 0.121 85.007339 0.092 86.015076 0.287 87.010368 0.115 87.022865 0.175 92.025665 0.176 92.036911 0.099 93.044701 9.895 96.03698 0.258 96.044304 0.504 98.015083 0.571 99.010323 0.276 99.022881 0.367 100.018158 0.56 101.002167 0.153 103.029053 0.421 104.036865 1.266 105.044632 5.17 106.05246 3.088 107.060165 0.465 111.05526 0.152 113.039764 0.175 115.054314 0.159 119.999397 0.276 120.036987 0.475 120.05558 28.643 120.057686 0.23 120.060722 0.263 121.007263 0.365 121.032234 0.384 121.039551 1.447 122.01516 1.583 122.040024 0.188 122.047386 0.126 123.010353 0.926 123.022896 0.819 123.035324 0.241 124.01815 1.141 124.030731 0.247 125.038628 1.264 126.033913 0.193 127.04174 0.225 130.040161 0.099 131.029037 0.187 131.047775 1.905 132.055481 1.199 133.044785 0.257 138.034943 0.148 139.050201 0.156 140.049438 0.782 143.029175 0.867 143.049225 0.415 144.037003 1.416 145.032242 0.62 145.044846 0.586 146.040085 1.191 146.052597 0.534 147.035324 0.547 147.047882 6.475 148.019333 1.66 148.030609 0.338 148.04335 0.256 148.050491 37.506001 148.057449 0.222 149.698914 0.087 149.704163 0.165 149.710464 0.282 149.71463 0.515 149.717453 0.485 149.721634 0.091 149.72377 0.257 149.725845 0.168 149.730133 0.152 150.033859 3.294 151.041672 1.422 153.044693 0.228 153.05722 0.15 154.039963 0.187 158.040115 0.569 159.042725 4.098 160.050491 0.977 161.039825 0.251 162.034988 0.126 163.05545 0.681 164.050659 0.409 165.044785 0.273 165.065826 0.29 166.052612 0.117 167.060394 0.508 168.044525 4.479 169.032501 0.188 170.040146 9.258 170.060242 0.117 171.024185 0.317 171.035461 0.458 171.047974 13.189 172.043228 2.157 172.055801 1.632 173.051132 0.838 173.51474 0.184 173.51683 0.269 173.520294 0.286 173.521652 0.157 173.523331 0.331 173.526382 0.328 175.043015 0.264 176.0383 0.125 177.044907 2.127 178.0401 1.067 178.052673 5.054 179.037766 0.485 179.060516 1.784 183.035599 0.094 184.043396 0.122 185.071045 0.107 186.055054 0.159 188.050751 4.102 189.046082 0.172 193.039688 0.132 195.055405 2.811 196.043243 0.384 197.040359 0.125 197.051041 20.964001 197.061691 0.128 198.03508 0.251 198.04631 0.75 198.058899 5.795 199.042923 3.853 200.05072 1.798 204.045914 0.147 204.055756 0.94 205.039871 0.084 205.051071 0.28 205.063553 0.927 206.047836 1.093 206.07132 0.211 208.926483 0.248 211.050217 0.109 212.062637 0.535 213.046082 0.452 213.069687 0.237 214.053894 0.192 215.061707 2.141 220.072052 0.284 221.059128 0.202 224.062103 1.14 225.03299 0.241 225.035599 0.184 225.04097 0.306 225.046112 44.549999 225.056351 0.227 225.059219 0.314 225.069565 1.201 226.049103 0.314 226.05394 20.481001 226.064377 0.097 226.066986 0.137 230.048889 0.139 231.056793 0.165 233.058731 0.603 235.93689 0.351 236.94313 0.2 241.064667 0.618 243.056641 1.099 244.06456 8.815 251.068924 0.108 252.057114 0.303 253.003967 0.204 253.03157 0.094 253.040894 0.367 253.044617 0.206 253.049057 0.704 253.05249 0.368 253.058487 0.6 253.064728 100.0 253.077042 0.609 253.080231 0.608 253.084717 0.229 253.093674 0.12 253.126831 0.367 254.068237 0.161 268.051331 0.328 268.078644 0.191 285.055481 0.369 367.967255 0.267 379.969208 3.424 394.980133 1.393 457.016998 1.428 END IONS BEGIN IONS TITLE=CCMSLIB00010135696 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135696 SCANS=5972 54.0336 0.362 68.01297 0.588 78.033562 1.026 81.044502 0.658 93.04451 1.564 96.044159 0.693 105.04451 8.181 106.052391 4.543 107.060165 0.851 120.055466 29.886 121.039459 2.651 131.047684 2.027 132.055435 2.197 147.04805 0.555 148.050461 41.181999 149.716034 0.509 159.042664 4.149 160.050476 1.789 165.065826 0.531 171.048035 0.898 173.51474 0.338 173.51683 0.493 173.519638 0.524 173.523682 0.607 173.526749 0.602 178.052307 0.501 197.051056 1.934 198.058945 5.828 199.042892 3.937 200.049774 0.35 205.063156 0.599 206.049179 0.353 208.926483 0.455 212.062637 0.98 213.069687 0.435 220.072052 0.52 221.059128 0.371 225.046326 23.591999 225.068634 1.285 226.054092 18.457001 233.059113 0.552 235.93689 0.643 236.94313 0.366 241.064667 1.131 244.064758 7.915 252.057327 0.555 253.003967 0.374 253.041077 0.672 253.064743 100.0 253.126831 0.672 268.051331 0.6 268.078644 0.35 285.055969 0.676 367.967255 0.489 379.969208 6.272 394.980133 2.552 457.016998 2.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135697 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135697 SCANS=5973 54.0336 0.556 68.01297 0.903 78.033562 1.577 81.044502 1.01 93.04451 2.403 96.044159 1.065 105.04451 12.569 106.052345 6.979 107.060165 1.308 120.05545 45.915001 121.039459 4.073 131.047684 3.115 132.055435 3.375 147.04805 0.853 148.05043 21.551001 159.042648 6.374 160.050537 2.748 165.065643 0.649 171.048035 1.38 173.526749 0.924 178.052307 0.769 197.051056 2.971 198.058945 8.954 199.042892 6.048 200.049774 0.538 205.063156 0.92 206.049179 0.542 208.926483 0.698 212.062637 1.505 213.069687 0.668 221.059128 0.569 225.046326 36.243999 225.068634 1.973 226.054092 28.356001 233.059113 0.848 235.93718 0.849 236.94313 0.563 241.064819 1.738 244.064758 12.161 252.057327 0.853 253.003967 0.574 253.041077 1.033 253.065018 100.0 268.051819 0.844 285.055969 1.038 END IONS BEGIN IONS TITLE=CCMSLIB00010135698 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135698 SCANS=5974 105.04454 0.859 106.052681 0.66 120.05558 3.436 148.050476 41.181999 159.042755 3.814 160.050491 1.011 165.065979 0.531 173.51474 0.338 173.519638 0.524 235.936646 0.643 241.064499 0.953 253.064575 100.0 253.127304 0.672 268.050873 0.6 268.078644 0.35 367.967255 0.489 379.968933 6.272 394.979218 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010135699 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135699 SCANS=5975 120.055855 0.795 148.050461 25.032 149.716034 0.753 159.042435 2.119 160.050247 0.79 173.51683 0.73 173.523682 0.898 220.072052 0.769 253.064758 100.0 253.126083 0.645 379.969543 7.658 394.980743 3.774 457.016998 3.868 END IONS BEGIN IONS TITLE=CCMSLIB00010135700 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135700 SCANS=5976 54.0336 0.556 68.01297 0.903 78.033562 1.577 81.044502 1.01 93.04451 2.403 96.044159 1.065 105.04451 12.569 106.052345 6.979 107.060165 1.308 120.055443 45.915001 121.039459 4.073 131.047684 3.115 132.055435 3.375 147.04805 0.853 148.05043 21.551001 159.042648 6.374 160.050537 2.748 165.065643 0.649 171.048035 1.38 173.526642 0.924 178.052307 0.769 197.051056 2.971 198.058945 8.954 199.042892 6.048 200.049774 0.538 205.063156 0.92 206.049179 0.542 208.926483 0.698 212.062637 1.505 213.069687 0.668 221.059128 0.569 225.046326 36.243999 225.068634 1.973 226.054092 28.356001 233.059113 0.848 235.93718 0.849 236.94313 0.563 241.064819 1.738 244.064758 12.161 252.057327 0.853 253.003967 0.574 253.041077 1.033 253.065002 100.0 268.051819 0.844 285.055969 1.038 END IONS BEGIN IONS TITLE=CCMSLIB00010135701 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135701 SCANS=5977 105.04454 0.859 106.052681 0.66 120.05558 3.436 148.050476 41.181999 159.042755 3.814 160.050491 1.011 165.065979 0.531 173.519638 0.524 235.936646 0.643 241.064499 0.953 253.06456 100.0 253.127304 0.672 268.050873 0.6 268.078644 0.35 367.967255 0.489 379.968933 6.272 394.979218 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010135702 PEPMASS=457.017 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=MCE-DRUG NAME=GDC-0623 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135702 SCANS=5978 120.055855 0.795 148.050461 25.032 159.042435 2.119 160.050247 0.79 173.523682 0.898 220.072052 0.769 253.064743 100.0 253.126083 0.645 379.969543 7.658 394.980743 3.774 457.016998 3.868 END IONS BEGIN IONS TITLE=CCMSLIB00010135703 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sapacitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1 INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 INCHIAUX=LBGFKUUHOPIEMA-PEARBKPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135703 SCANS=5979 40.01825 3.505 42.033886 4.611 43.02914 0.743 44.013157 0.544 52.018204 10.086 57.069702 1.016 67.029037 6.221 68.013054 5.05 69.008362 0.239 69.04467 9.221 71.023949 0.51 71.085312 0.669 94.039932 5.202 95.023933 33.848999 95.027527 0.447 95.085602 0.42 112.045937 0.415 112.050369 100.0 112.055084 0.872 112.058601 0.883 112.063789 0.622 112.068634 0.521 149.715088 1.439 149.717865 0.556 173.514435 0.387 173.524994 0.805 173.531509 0.425 238.060883 0.377 253.092133 0.581 350.230988 0.439 350.279999 12.022 491.321808 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010135704 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sapacitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1 INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 INCHIAUX=LBGFKUUHOPIEMA-PEARBKPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135704 SCANS=5980 57.069702 1.944 69.044456 1.449 71.085312 1.281 95.02372 3.362 95.085602 0.804 112.050186 100.0 112.058601 1.69 112.063789 1.19 112.068634 0.998 149.71759 1.065 173.514435 0.741 173.525833 1.414 173.531509 0.814 238.060883 0.722 253.092133 1.112 350.230988 0.841 350.279999 23.011999 491.321808 1.091 END IONS BEGIN IONS TITLE=CCMSLIB00010135705 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sapacitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1 INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 INCHIAUX=LBGFKUUHOPIEMA-PEARBKPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135705 SCANS=5981 57.069702 1.944 69.044456 1.449 71.085312 1.281 95.02372 3.362 95.085602 0.804 112.050293 100.0 112.058044 1.69 112.068634 0.998 173.514435 0.741 173.531509 0.814 238.060883 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010135706 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sapacitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1 INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 INCHIAUX=LBGFKUUHOPIEMA-PEARBKPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135706 SCANS=5982 112.050064 100.0 112.059357 1.662 112.063789 1.591 173.525833 1.889 350.280029 14.793 END IONS BEGIN IONS TITLE=CCMSLIB00010135707 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sapacitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1 INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1 INCHIAUX=LBGFKUUHOPIEMA-PEARBKPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135707 SCANS=5983 112.050072 85.720001 149.71759 4.628 253.092133 4.833 350.230988 3.655 350.279999 100.0 491.321808 4.741 END IONS BEGIN IONS TITLE=CCMSLIB00010135713 PEPMASS=472.182 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=MCE-DRUG NAME=PF-06873600 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 INCHIAUX=QIEKHLDZKRQLLN-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135713 SCANS=5989 41.038639 0.316 41.566799 0.314 42.033886 0.181 43.029121 0.356 51.022915 0.517 53.038658 0.666 55.01783 0.346 55.041676 0.21 55.054279 1.471 56.049515 2.039 59.99028 0.13 63.022881 0.694 65.038536 14.125 66.046333 2.694 67.054214 0.482 68.0495 0.495 70.065094 0.262 77.038513 0.197 78.046341 0.314 78.984734 0.366 79.017723 0.134 79.054222 3.754 80.049469 0.172 81.000473 0.164 81.069855 21.549 82.065117 6.325 83.072937 2.782 84.080757 32.994999 84.083656 0.261 91.050812 0.484 91.054176 100.0 91.056717 1.005 91.060333 0.203 94.041214 8.072 95.049049 0.419 98.059814 0.352 98.096375 0.134 104.049377 0.895 105.044662 0.572 105.057236 0.981 107.049019 1.298 108.011391 6.89 109.064758 60.619999 109.068153 0.766 109.070297 0.246 111.043961 0.466 119.055275 0.302 119.060349 40.258999 119.06424 0.465 119.066666 0.183 120.057304 0.239 121.010559 0.557 121.064743 2.012 122.018387 1.136 131.060318 0.319 132.044357 0.245 132.0569 0.329 132.080704 0.132 133.052124 0.484 134.018402 0.167 134.060135 0.201 136.021545 0.162 136.075638 0.215 137.029266 0.37 145.050827 0.335 147.06778 0.165 148.050446 0.55 148.075531 0.167 149.029373 0.436 149.707626 0.298 149.711807 0.378 149.714554 0.861 149.718002 0.715 149.721146 0.302 149.724274 0.261 149.72908 0.159 150.013351 3.628 153.03685 0.164 155.01619 22.184999 160.042664 1.062 162.058334 15.27 163.032394 0.924 163.061447 0.566 164.040253 2.288 165.024353 0.218 165.037033 1.564 165.057007 0.276 173.045776 0.478 173.522079 0.516 173.524246 0.559 173.526779 0.295 180.047852 1.654 191.027374 0.151 192.035233 3.6 193.052185 17.361 194.060013 2.507 205.052277 0.178 206.05098 0.356 207.058823 18.947001 213.058548 1.721 225.058426 0.19 238.089767 51.868999 238.145218 0.37 271.029541 0.402 354.05368 0.255 354.102783 12.769 374.109314 16.569 454.097412 0.282 454.172699 8.468 472.136932 4.644 END IONS BEGIN IONS TITLE=CCMSLIB00010135714 PEPMASS=472.182 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=MCE-DRUG NAME=PF-06873600 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 INCHIAUX=QIEKHLDZKRQLLN-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135714 SCANS=5990 41.566597 0.606 53.038704 1.284 55.054333 1.482 56.049568 1.999 65.038658 2.491 67.05426 0.633 68.049622 0.63 79.054245 7.238 81.069855 41.546001 82.065155 12.195 83.07296 5.363 84.080803 51.756001 91.054283 21.552 95.049072 0.511 98.059814 0.679 108.011459 13.284 109.064888 34.173 119.060478 23.378 150.012939 0.483 155.016296 42.771999 160.042709 2.048 162.058487 29.440001 165.037415 0.551 173.522293 0.995 173.524414 1.078 192.035614 0.641 193.052338 33.470001 194.06015 4.833 207.058914 14.378 213.058731 3.318 238.089767 100.0 238.145218 0.713 271.029541 0.775 354.05368 0.491 354.102905 15.907 374.109467 31.944 454.097412 0.543 454.172699 16.326 472.136932 8.953 END IONS BEGIN IONS TITLE=CCMSLIB00010135715 PEPMASS=472.182 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=MCE-DRUG NAME=PF-06873600 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 INCHIAUX=QIEKHLDZKRQLLN-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135715 SCANS=5991 53.038704 2.482 55.054333 2.863 56.049568 3.862 65.038658 4.813 67.05426 1.224 68.049622 1.218 79.054245 13.985 81.069901 80.273003 82.065155 23.562 83.07296 10.362 84.080826 100.0 91.054283 41.641998 95.049072 0.988 98.059814 1.311 108.011475 25.667 109.064888 66.028 119.060478 45.168999 150.012939 0.933 155.016296 82.641998 160.042709 3.958 162.058548 56.882999 165.037415 1.065 192.035614 1.239 193.052338 64.668999 194.06015 9.337 207.059143 11.724 213.05867 6.412 238.090103 27.958 271.029541 1.497 354.05368 0.948 354.103302 17.538 END IONS BEGIN IONS TITLE=CCMSLIB00010135716 PEPMASS=472.182 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=MCE-DRUG NAME=PF-06873600 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 INCHIAUX=QIEKHLDZKRQLLN-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135716 SCANS=5992 41.566597 0.606 79.054253 0.602 81.069786 17.697001 84.080666 4.44 108.011238 1.124 155.016281 3.832 162.058273 7.604 173.524414 1.078 207.058746 14.378 213.058914 1.21 238.08963 100.0 238.145218 0.713 354.10257 15.907 374.108917 31.944 454.170776 6.44 472.134979 2.46 END IONS BEGIN IONS TITLE=CCMSLIB00010135717 PEPMASS=472.182 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=MCE-DRUG NAME=PF-06873600 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 INCHIAUX=QIEKHLDZKRQLLN-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135717 SCANS=5993 81.069679 9.5 84.08049 4.902 173.522293 3.39 207.059082 20.378 238.090103 100.0 354.103943 5.309 374.110809 42.855 454.097412 1.852 454.173462 55.629002 472.137482 30.507 END IONS BEGIN IONS TITLE=CCMSLIB00010135718 PEPMASS=481.202 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=MCE-DRUG NAME=Sulfatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1 INCHI=InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) INCHIAUX=TTZSNFLLYPYKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135718 SCANS=5994 44.049477 0.769 58.065117 2.96 65.038536 0.657 68.049538 0.471 69.044441 0.729 70.028679 7.872 70.065018 1.17 72.076126 0.487 72.080612 23.367001 79.054199 0.344 87.091537 1.605 89.038528 0.51 89.10688 5.273 91.054253 0.952 92.049377 0.615 95.049072 0.572 95.060242 1.573 102.046303 1.112 103.054131 0.584 106.065018 1.058 109.075958 1.489 110.07943 0.513 115.054214 1.953 116.049347 0.626 116.061966 1.546 117.05722 1.283 118.064888 0.539 128.049393 1.06 129.05722 2.258 130.065002 2.434 131.060486 0.306 131.072952 2.107 132.08078 2.15 135.058548 0.875 139.05542 1.315 140.058289 0.513 142.052444 0.689 142.065063 3.368 143.069504 0.246 143.072891 15.272 144.08078 2.275 145.07608 1.533 146.060013 4.9 148.075577 0.88 149.712082 0.331 149.715195 1.432 149.718369 0.893 149.720627 0.281 155.060333 1.14 156.068146 0.305 157.07605 1.081 158.060074 1.092 159.091507 2.373 160.075638 23.797001 163.054276 0.757 165.069901 0.303 166.066284 1.862 167.070175 0.964 168.081619 0.755 169.076065 0.846 170.07135 2.138 171.055328 5.896 171.092407 0.453 173.071091 1.191 173.521835 1.0 173.524872 1.021 173.527695 0.887 182.071381 1.295 183.079178 0.274 183.091782 1.223 184.08699 2.018 185.070999 3.8 196.086975 0.786 197.070786 1.559 197.092163 0.477 198.066208 2.982 199.087738 0.696 200.081833 1.661 204.080704 0.911 210.066284 1.933 210.102905 1.028 211.086548 1.977 212.082428 0.777 216.080872 0.427 217.088898 1.485 218.084061 0.582 218.096649 2.101 219.104248 0.951 222.066864 1.806 224.082016 4.995 232.09993 0.279 233.107498 1.887 234.114761 0.464 235.123108 10.516 236.082016 4.278 240.067932 0.421 241.076065 1.186 242.083786 1.301 243.07959 0.293 243.091675 1.245 244.086975 1.256 245.095108 0.632 258.10379 0.592 259.110474 0.563 260.118286 66.253998 261.102325 1.8 268.087067 0.389 274.134155 1.137 284.118195 1.027 285.103027 0.27 286.128204 0.673 287.129303 0.519 290.129944 0.737 291.133057 0.859 301.144745 1.138 312.113464 3.033 313.108307 0.77 314.116302 0.954 318.124695 0.653 319.128357 1.108 328.13147 1.83 329.139618 100.0 330.146698 0.875 343.155426 1.127 345.134521 0.884 347.15033 2.657 355.155334 0.717 481.20163 20.160999 END IONS BEGIN IONS TITLE=CCMSLIB00010135719 PEPMASS=481.202 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=MCE-DRUG NAME=Sulfatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1 INCHI=InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) INCHIAUX=TTZSNFLLYPYKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135719 SCANS=5995 44.049477 0.769 58.065117 2.96 68.049538 0.471 69.044441 0.729 70.028679 7.872 70.065018 1.17 72.076126 0.487 72.080612 23.367001 87.091537 1.605 89.10688 5.273 91.054306 0.952 95.060242 1.573 106.064995 1.058 109.075958 1.489 110.07943 0.513 115.054611 0.455 117.057175 0.468 118.064888 0.539 130.064972 2.434 131.072952 2.107 132.080795 2.15 135.058548 0.875 139.05542 1.315 140.058289 0.513 142.065048 2.239 143.072968 2.016 144.08078 2.275 145.07608 1.533 146.060013 4.9 148.075577 0.88 149.716324 0.773 155.060318 1.14 157.076096 1.081 158.060074 1.092 159.091492 2.373 160.075638 23.797001 166.066284 1.862 167.070175 0.964 168.081619 0.755 169.076065 0.846 170.07135 2.138 171.055328 5.896 171.092407 0.453 173.071091 1.191 173.521667 1.0 173.527695 0.887 182.071381 1.295 183.091782 1.223 184.08699 2.018 185.070999 3.8 196.086975 0.786 197.070786 1.559 197.092163 0.477 198.066208 2.982 199.087738 0.696 200.081833 1.661 204.080643 0.911 210.066284 1.933 210.102905 1.028 211.086548 1.977 212.082428 0.777 217.089157 0.697 218.096741 2.101 219.104156 0.951 222.066864 1.806 224.082016 4.995 233.107468 1.887 234.114761 0.464 235.123138 10.516 236.082077 4.278 243.091293 1.13 245.095581 0.632 258.104736 0.592 260.118317 66.253998 261.102386 1.8 274.134155 1.137 284.118011 1.027 286.128204 0.673 287.129303 0.519 290.129944 0.737 291.133057 0.859 301.144745 1.138 312.113495 3.033 313.108215 0.77 314.116302 0.954 318.124695 0.653 319.128357 1.108 328.13147 1.83 329.139771 100.0 330.146515 0.875 343.155426 1.127 345.134521 0.884 347.15033 2.657 355.155334 0.717 481.20163 20.160999 END IONS BEGIN IONS TITLE=CCMSLIB00010135720 PEPMASS=481.202 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=MCE-DRUG NAME=Sulfatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1 INCHI=InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) INCHIAUX=TTZSNFLLYPYKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135720 SCANS=5996 44.049503 1.161 58.065128 4.468 68.049538 0.711 69.044632 1.101 70.028694 11.882 70.065033 1.765 72.076126 0.736 72.080704 20.839001 87.091499 0.824 91.054306 1.437 95.060204 2.375 106.064995 1.597 109.075905 2.247 115.054611 0.687 117.057175 0.707 118.064888 0.813 130.065018 3.674 131.072952 3.18 132.080795 3.245 139.055557 1.984 140.058289 0.775 142.065094 3.379 143.072968 3.043 144.08078 3.434 145.07608 2.315 146.060028 7.395 148.075577 1.328 155.060318 1.721 157.076096 1.631 158.060074 1.648 159.091492 3.582 160.075623 35.917999 166.06636 2.029 167.070877 0.938 169.076065 1.277 170.07135 3.227 171.055328 8.899 171.092407 0.684 173.071091 1.798 173.521667 1.509 182.071381 1.955 183.091782 1.846 184.08699 3.046 185.071045 5.735 196.086975 1.187 197.070786 2.353 197.092163 0.72 198.066147 4.501 199.087738 1.051 200.082001 2.507 204.080643 1.374 210.06636 2.918 210.102905 1.551 211.086456 2.984 212.082687 1.171 217.089157 1.052 218.096619 3.171 219.104156 1.436 222.066864 2.726 224.081955 7.539 233.107559 2.848 234.114761 0.7 235.123093 15.873 236.082031 6.457 243.091293 1.706 245.095581 0.954 258.104736 0.894 260.118286 100.0 261.102142 2.717 274.134155 1.716 284.118225 1.55 286.128204 1.016 287.129303 0.783 301.144775 1.718 312.11319 4.579 313.108215 1.162 314.115723 1.44 328.13147 2.762 329.139465 46.993999 END IONS BEGIN IONS TITLE=CCMSLIB00010135721 PEPMASS=481.202 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=MCE-DRUG NAME=Sulfatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1 INCHI=InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) INCHIAUX=TTZSNFLLYPYKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135721 SCANS=5997 69.044144 3.493 72.080315 41.863998 87.091408 2.726 89.106766 26.156 135.058014 2.506 149.716324 3.832 173.527695 4.402 290.129944 3.656 291.133057 4.263 318.124695 3.241 319.128357 5.496 329.139923 62.173 347.150421 13.181 481.20163 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135722 PEPMASS=481.202 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=MCE-DRUG NAME=Sulfatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1 INCHI=InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) INCHIAUX=TTZSNFLLYPYKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135722 SCANS=5998 44.049446 0.748 58.065105 2.681 69.044571 0.573 70.028648 2.962 70.064995 1.17 72.080666 23.367001 87.091599 1.605 89.107155 2.313 95.060272 1.572 109.076027 1.215 110.07943 0.513 130.064835 0.762 135.058853 0.875 139.055237 0.902 142.06488 0.65 144.080765 1.087 146.059921 0.873 160.075699 4.372 166.066223 1.862 167.069733 0.964 168.081619 0.755 171.055344 1.709 185.070801 0.989 198.06633 1.714 200.08139 0.627 210.066071 0.632 211.086823 0.733 212.082169 0.777 218.096954 1.237 224.082184 1.951 233.107315 1.028 235.12323 5.418 236.082184 1.733 260.118439 21.045 261.102905 0.925 284.117645 0.652 301.144714 0.598 312.113922 2.283 314.117096 0.695 329.139832 100.0 330.146515 0.875 343.155426 1.127 345.134521 0.884 347.150146 1.548 355.155334 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010135723 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135723 SCANS=5999 40.018253 0.175 41.026054 2.528 41.038639 0.287 42.033878 15.323 43.041683 0.317 44.0495 8.076 45.033531 2.41 54.033829 1.403 55.041618 1.294 56.049461 52.277 56.051552 0.187 56.133934 0.379 56.137302 0.428 57.057171 0.738 58.06501 13.272 58.068367 0.434 67.041656 0.155 68.049339 1.702 69.044655 0.938 69.057053 1.207 70.065041 41.035 70.067345 0.424 71.060326 1.105 71.072571 0.49 72.044289 0.255 72.080688 0.655 74.059837 1.379 81.044708 0.309 82.052475 0.419 82.064964 1.082 83.060272 3.431 83.072685 0.731 84.068031 9.24 84.080315 1.216 85.075668 1.226 85.088379 0.42 86.059753 1.091 86.083527 0.524 88.075279 5.852 91.053833 0.879 95.06031 0.449 96.068146 0.499 97.07589 26.441999 97.078812 0.369 98.083641 0.594 99.091476 100.0 99.094559 0.948 99.098526 2.572 99.102844 1.699 99.106316 0.979 100.075523 4.159 100.099091 6.233 111.091461 7.571 112.099251 14.137 113.10701 1.893 127.086273 1.65 129.102036 18.739 129.113617 0.403 131.117935 0.366 149.704453 0.379 149.710159 0.24 149.713455 0.349 149.717117 0.855 149.722946 0.176 149.726151 0.261 149.729935 0.277 166.096817 0.525 173.51889 0.555 173.521667 0.704 173.524445 0.781 173.528473 0.584 176.117798 0.442 218.128342 0.636 225.077393 0.422 253.07196 0.261 254.079636 0.845 255.124237 1.062 282.111176 0.653 283.119324 8.259 283.154541 0.388 284.126862 0.372 285.134735 0.422 299.114014 1.278 311.150879 4.465 312.15802 0.845 313.166168 0.628 377.128418 0.788 461.197205 0.374 487.212463 1.14 505.222351 22.238001 END IONS BEGIN IONS TITLE=CCMSLIB00010135724 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135724 SCANS=6000 42.03368 0.593 44.049278 2.107 55.041454 0.413 56.049202 8.546 56.133934 0.379 56.137302 0.428 57.056965 0.738 58.064838 13.272 58.068367 0.434 68.049126 1.441 69.056976 1.207 70.064743 13.413 71.072571 0.49 72.080551 0.373 74.059662 1.105 82.064705 1.082 83.059937 1.247 83.072601 0.731 84.067787 9.24 84.080223 1.216 85.075615 1.226 85.088379 0.42 86.059608 1.091 86.083527 0.524 88.075279 5.852 91.053833 0.879 97.07563 10.552 98.083359 0.564 99.09127 100.0 99.098526 2.572 99.102844 1.699 99.106316 0.979 100.075195 1.894 100.099068 6.233 111.09124 5.834 112.099136 14.137 113.106972 1.893 127.086273 1.65 129.101852 13.488 129.113617 0.403 131.117935 0.366 166.096817 0.525 173.51889 0.555 173.521866 0.704 173.524658 0.781 173.528946 0.584 176.117798 0.442 218.128342 0.636 254.07962 0.845 255.124313 1.062 282.111237 0.653 283.119354 8.259 283.154541 0.388 284.126862 0.372 285.134735 0.422 299.114014 1.278 311.150879 4.465 312.15802 0.845 313.166168 0.628 377.128418 0.788 461.197205 0.374 487.212463 1.14 505.222351 22.238001 END IONS BEGIN IONS TITLE=CCMSLIB00010135725 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135725 SCANS=6001 42.03368 0.593 44.049271 2.107 55.041454 0.413 56.049183 8.546 57.056931 0.738 58.064816 13.272 58.068367 0.434 68.04908 1.441 69.056923 1.001 70.06472 13.413 72.080551 0.373 74.059601 1.105 82.064644 1.033 83.059906 1.247 83.072441 0.731 84.067741 9.24 84.080215 1.216 85.0756 1.226 86.059563 1.091 88.075264 5.852 91.05381 0.879 97.075562 7.485 98.08329 0.564 99.091217 100.0 99.098511 2.572 99.102722 1.699 99.106262 0.979 100.075157 1.894 100.098938 2.318 111.09111 2.563 112.099022 2.851 113.106766 0.907 127.086044 0.373 129.101776 4.216 166.096817 0.525 173.521744 0.661 173.528946 0.584 176.117798 0.442 254.07962 0.845 255.124313 1.062 282.111237 0.653 283.119202 8.259 283.154541 0.388 284.126862 0.372 285.134735 0.422 299.113892 1.278 311.150818 0.851 312.158356 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010135726 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135726 SCANS=6002 56.133934 1.703 56.137302 1.926 99.091217 4.25 112.098938 4.917 129.101624 4.635 173.51889 2.497 173.5242 3.513 218.128342 2.859 487.211945 4.913 505.22229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135727 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135727 SCANS=6003 44.049301 0.86 56.049248 3.624 57.056995 0.812 58.064869 10.693 68.049179 1.31 69.057014 1.341 70.064812 6.327 71.072571 0.545 74.059746 0.932 82.064766 1.203 83.059975 1.093 83.072769 0.746 84.067833 8.731 84.080238 0.887 85.075638 1.321 85.088379 0.466 86.059669 0.847 86.083527 0.583 88.075317 3.581 91.053856 0.873 97.075684 11.729 98.08345 0.44 99.091316 100.0 99.098541 2.027 99.102966 1.831 99.106377 0.953 100.075264 1.333 100.099113 6.928 111.091293 6.484 112.099174 15.713 113.107071 2.105 127.086327 1.833 129.101898 14.991 129.113617 0.448 131.117935 0.407 173.521988 0.782 173.525116 0.846 283.119568 5.638 299.114197 1.152 311.150879 4.963 312.157593 0.681 313.166168 0.698 377.128418 0.876 461.197205 0.416 487.212952 1.267 505.223755 0.926 END IONS BEGIN IONS TITLE=CCMSLIB00010135728 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135728 SCANS=6004 42.03368 0.593 44.049271 2.107 55.041454 0.413 56.049175 8.546 57.056931 0.738 58.064808 13.272 58.068367 0.434 68.04908 1.441 69.056923 1.001 70.064705 13.413 72.080551 0.373 74.059601 1.105 82.064644 1.033 83.059906 1.247 83.072441 0.731 84.067734 9.24 84.080215 1.216 85.0756 1.226 86.059563 1.091 88.075264 5.852 91.05381 0.879 97.075562 7.485 98.08329 0.564 99.091209 100.0 99.098511 2.572 99.102722 1.699 99.106262 0.979 100.075157 1.894 100.098938 2.318 111.09111 2.563 112.099022 2.851 113.106766 0.907 127.086044 0.373 129.101715 4.216 166.096817 0.525 173.521744 0.661 176.117798 0.442 254.07962 0.845 255.124313 1.062 282.111237 0.653 283.119202 8.259 283.154541 0.388 284.126862 0.372 285.134735 0.422 299.113892 1.278 311.150818 0.851 312.158356 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010135729 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135729 SCANS=6005 56.133934 1.703 56.137302 1.926 99.091217 4.25 112.098938 4.917 129.101624 4.635 173.51889 2.497 218.128342 2.859 487.211945 4.913 505.222168 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135730 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=MCE-DRUG NAME=Lodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010135730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135730 SCANS=6006 44.049301 0.86 56.049248 3.624 57.056995 0.812 58.064865 10.693 68.049179 1.31 69.057014 1.341 70.064812 6.327 71.072571 0.545 74.059746 0.932 82.064766 1.203 83.059975 1.093 83.072769 0.746 84.067825 8.731 84.080238 0.887 85.075638 1.321 85.088379 0.466 86.059669 0.847 86.083527 0.583 88.075317 3.581 91.053856 0.873 97.075684 11.729 98.08345 0.44 99.091316 100.0 99.098541 2.027 99.102966 1.831 99.106377 0.953 100.075264 1.333 100.099113 6.928 111.091293 6.484 112.099174 15.713 113.107071 2.105 127.086327 1.833 129.101898 14.991 129.113617 0.448 131.117935 0.407 173.525116 0.846 283.119568 5.638 299.114197 1.152 311.150879 4.963 312.157593 0.681 313.166168 0.698 377.128418 0.876 461.197205 0.416 487.212952 1.267 505.223755 0.926 END IONS BEGIN IONS TITLE=CCMSLIB00010135736 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135736 SCANS=6012 42.033875 4.687 44.049519 4.854 54.033821 0.539 55.054207 1.128 56.04945 5.699 58.065105 1.85 65.038544 17.110001 67.041573 0.687 68.049393 3.398 69.044693 0.542 69.057137 2.015 70.065002 19.462999 72.080658 10.231 80.04937 1.328 81.044655 2.025 81.057243 0.614 82.052498 0.525 82.064972 4.053 83.060265 2.985 83.072868 1.1 84.08065 36.544998 85.075897 8.287 86.096359 2.479 87.091583 0.744 89.038483 0.973 91.0541 6.84 92.049416 9.763 93.057236 1.233 94.064987 2.342 95.049088 1.461 95.06028 1.302 96.044304 1.085 96.068115 1.516 96.080666 9.394 97.075874 4.689 97.088287 1.503 98.08371 3.253 98.096336 1.443 99.091438 1.701 104.049408 1.079 105.044685 0.842 106.06498 1.672 108.068085 2.481 108.08046 1.303 109.075935 1.522 110.059975 14.52 110.096443 1.469 111.054916 1.43 111.091583 24.436001 112.099411 6.498 113.107224 2.763 115.054153 0.689 115.113914 1.098 115.12291 19.468 116.049355 0.545 118.052483 1.573 119.060303 0.789 120.067993 3.005 120.080734 0.722 121.075943 30.1 122.083717 1.158 123.091606 7.843 124.099319 2.451 125.107155 5.034 127.122879 32.543999 128.130829 3.366 131.060349 3.276 131.085388 3.818 132.068146 4.086 133.075943 81.230003 133.078308 0.995 133.081726 0.686 134.083771 2.554 138.115067 3.72 139.123062 3.667 140.094421 3.193 140.131012 1.554 141.138687 2.24 143.060257 1.182 145.075943 12.273 146.083786 16.028999 147.091583 15.243 148.099457 13.238 149.107437 2.746 149.713135 0.77 149.715469 1.859 149.718933 0.834 150.102707 1.316 151.122833 1.783 152.130844 1.956 153.101837 1.191 153.138565 91.702003 155.060303 0.928 156.055542 1.439 157.063431 0.616 162.102631 2.641 165.034805 11.155 172.087341 1.415 173.524368 3.173 173.527039 1.209 173.530167 2.811 174.102737 7.639 175.110275 1.007 175.123489 1.589 176.118286 100.0 177.090271 1.255 188.081894 1.322 189.126053 1.348 203.091492 1.1 204.11409 1.004 218.129074 3.395 241.108749 3.187 243.124084 1.337 245.176361 16.177 260.199738 7.215 288.218903 5.49 302.198425 1.878 328.147308 1.183 340.145844 2.937 355.22406 3.355 367.155945 1.346 422.161072 1.31 454.260986 16.237 481.271759 1.807 536.27417 1.693 552.296753 1.133 726.388611 6.761 END IONS BEGIN IONS TITLE=CCMSLIB00010135737 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135737 SCANS=6013 56.049404 3.642 58.065094 2.017 68.049347 3.46 69.057137 2.197 70.064957 21.224001 72.080627 11.157 82.064911 4.419 83.060242 2.496 83.072868 1.2 84.080612 39.853001 85.075897 9.037 86.096359 2.703 91.054077 7.459 94.064888 2.554 96.080635 10.244 97.075836 5.114 97.088287 1.639 98.083633 3.548 98.096321 1.574 99.091438 1.855 106.064972 1.823 108.068085 2.706 108.08033 1.42 109.075905 1.586 110.096489 1.602 111.054916 1.559 111.091537 26.646999 112.099403 7.086 113.107254 3.013 115.113914 1.197 115.122887 20.639999 120.067993 3.277 121.075813 3.411 122.083717 1.262 123.091629 8.553 124.099205 2.672 125.107155 5.489 127.122887 35.488998 128.130829 3.671 131.060486 1.651 131.085388 4.163 132.068222 2.564 133.075958 45.41 134.083771 2.785 138.115051 3.578 139.123062 3.999 140.094421 3.482 140.131012 1.695 141.138687 2.443 145.075943 13.383 146.083786 17.48 147.091553 16.622999 148.099472 14.436 149.107437 2.994 150.102707 1.435 151.122833 1.944 152.130814 2.133 153.101608 1.298 153.138565 100.0 162.102631 2.88 165.034805 12.165 172.087341 1.543 173.525162 3.444 173.530167 3.065 174.102737 8.33 175.123489 1.733 176.118317 98.25 177.090271 1.369 188.081894 1.442 189.126053 1.47 203.091492 1.199 204.11409 1.095 218.129074 3.702 241.108749 3.475 243.124084 1.458 245.176361 17.639999 260.199738 7.868 288.218903 5.987 302.198425 2.048 328.147308 1.29 340.145844 3.203 355.22406 3.658 367.155945 1.468 422.161072 1.429 454.260986 17.705999 481.271759 1.97 536.27417 1.846 552.296753 1.235 726.388611 7.373 END IONS BEGIN IONS TITLE=CCMSLIB00010135738 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135738 SCANS=6014 56.049335 3.975 58.065052 2.202 68.049271 3.776 69.057053 2.313 70.064919 23.164 72.080551 12.177 82.064865 4.823 83.06015 2.724 84.080544 43.495998 85.075783 7.601 86.096428 1.535 91.054016 8.141 94.064888 2.787 96.080551 11.181 97.075829 5.581 98.083572 3.872 98.096321 1.717 99.091408 2.025 106.064857 1.99 108.068008 2.953 108.08033 1.55 109.075836 1.731 110.096489 1.749 111.054832 1.702 111.091492 29.083 112.099304 5.805 113.106987 2.434 115.122818 16.839001 120.067993 3.576 121.075813 3.723 122.083961 1.378 123.09166 2.143 124.099365 2.917 125.107155 5.991 127.122849 38.734001 131.060486 1.802 131.085297 3.238 132.068176 2.799 133.075928 49.561001 134.083649 3.039 138.115005 3.905 139.123047 4.218 141.138885 1.428 145.075943 14.607 146.083771 19.077999 147.091553 18.142 148.099487 11.609 149.107391 3.268 150.102707 1.566 151.122971 2.122 153.13858 71.946999 162.102737 3.143 165.034805 13.277 172.087341 1.684 173.529846 3.241 174.102844 9.092 176.118362 100.0 188.081894 1.574 241.108749 3.793 243.124466 1.591 245.176788 4.179 288.219482 2.54 328.147308 1.408 340.146301 2.25 355.224548 1.705 454.261688 2.411 END IONS BEGIN IONS TITLE=CCMSLIB00010135739 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135739 SCANS=6015 153.138412 22.985001 173.530869 32.062 552.296753 16.75 726.388611 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135740 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135740 SCANS=6016 56.04953 2.045 58.065144 1.82 68.049515 1.616 69.05722 2.197 70.065041 10.921 72.080719 9.478 82.064995 2.655 83.060425 1.296 83.072868 1.2 84.080727 23.469 85.075989 9.037 86.096329 2.703 91.054169 4.498 96.080765 6.642 97.075851 3.36 97.088287 1.639 98.083809 1.168 99.091492 1.27 106.065086 1.814 108.068176 2.439 109.075981 1.535 111.055008 1.494 111.091606 20.079 112.09948 7.086 113.107452 3.013 115.113914 1.197 115.12294 20.639999 121.075829 1.272 122.083466 1.262 123.091621 8.553 124.098984 1.892 125.107147 3.894 127.122925 34.588001 128.130829 3.671 131.085449 4.163 132.068298 1.172 133.075974 44.751999 134.083939 2.24 138.115173 1.638 139.123062 3.999 140.094421 3.482 140.131012 1.695 141.13858 2.443 145.075943 3.383 146.083801 13.405 147.091568 9.027 148.099457 14.436 149.107529 1.457 151.122681 1.818 152.130814 2.133 153.101608 1.298 153.138565 100.0 162.102402 1.378 173.525162 3.444 173.529938 3.065 174.102524 3.825 175.123489 1.733 176.118271 98.25 177.090271 1.369 189.126053 1.47 203.091492 1.199 204.11409 1.095 218.129074 3.702 241.108749 1.62 243.123703 1.434 245.17627 17.639999 260.199738 7.868 288.218689 5.987 302.198425 2.048 340.145569 3.203 355.223846 3.658 367.155945 1.468 422.161072 1.429 454.260895 17.705999 481.271759 1.97 536.27417 1.846 END IONS BEGIN IONS TITLE=CCMSLIB00010135741 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135741 SCANS=6017 56.049335 3.975 58.065052 2.202 68.049271 3.776 69.057053 2.313 70.064919 23.164 72.080551 12.177 82.064865 4.823 83.06015 2.724 84.080544 43.495998 85.075783 7.601 86.096428 1.535 91.054016 8.141 94.064888 2.787 96.080551 11.181 97.075829 5.581 98.083572 3.872 98.096321 1.717 99.091408 2.025 106.064857 1.99 108.068008 2.953 108.08033 1.55 109.075836 1.731 110.096489 1.749 111.054832 1.702 111.091492 29.083 112.099304 5.805 113.106987 2.434 115.122818 16.839001 120.067993 3.576 121.075813 3.723 122.083961 1.378 123.09166 2.143 124.099365 2.917 125.107155 5.991 127.122849 38.734001 131.060486 1.802 131.085297 3.238 132.068176 2.799 133.075928 49.561001 134.083649 3.039 138.115005 3.905 139.123047 4.218 141.138885 1.428 145.075943 14.607 146.083771 19.077999 147.091553 18.142 148.099487 11.609 149.107391 3.268 150.102707 1.566 151.122971 2.122 153.138565 71.946999 162.102737 3.143 165.034805 13.277 172.087341 1.684 174.102844 9.092 176.118362 100.0 188.081894 1.574 241.108749 3.793 243.124466 1.591 245.176788 4.179 288.219482 2.54 328.147308 1.408 340.146301 2.25 355.224548 1.705 454.261688 2.411 END IONS BEGIN IONS TITLE=CCMSLIB00010135742 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135742 SCANS=6018 153.138412 22.985001 173.530869 32.062 552.296753 16.75 726.388611 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135743 PEPMASS=726.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=E-7386 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1 INCHI=InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1 INCHIAUX=ZGNKNLOBYFTGRG-GIWKVKTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135743 SCANS=6019 56.04953 2.045 58.065144 1.82 68.049515 1.616 69.05722 2.197 70.065041 10.921 72.080719 9.478 82.064995 2.655 83.060425 1.296 83.072868 1.2 84.080727 23.469 85.075989 9.037 86.096329 2.703 91.054169 4.498 96.080765 6.642 97.075851 3.36 97.088287 1.639 98.083809 1.168 99.091492 1.27 106.065086 1.814 108.068176 2.439 109.075981 1.535 111.055008 1.494 111.091606 20.079 112.09948 7.086 113.107452 3.013 115.113914 1.197 115.12294 20.639999 121.075829 1.272 122.083466 1.262 123.091621 8.553 124.098984 1.892 125.107147 3.894 127.122925 34.588001 128.130829 3.671 131.085449 4.163 132.068298 1.172 133.075974 44.751999 134.083939 2.24 138.115173 1.638 139.123062 3.999 140.094421 3.482 140.131012 1.695 141.13858 2.443 145.075943 3.383 146.083801 13.405 147.091568 9.027 148.099457 14.436 149.107529 1.457 151.122681 1.818 152.130814 2.133 153.101608 1.298 153.138565 100.0 162.102402 1.378 173.525162 3.444 174.102524 3.825 175.123489 1.733 176.118271 98.25 177.090271 1.369 189.126053 1.47 203.091492 1.199 204.11409 1.095 218.129074 3.702 241.108749 1.62 243.123703 1.434 245.17627 17.639999 260.199738 7.868 288.218689 5.987 302.198425 2.048 340.145569 3.203 355.223846 3.658 367.155945 1.468 422.161072 1.429 454.260895 17.705999 481.271759 1.97 536.27417 1.846 END IONS BEGIN IONS TITLE=CCMSLIB00010135744 PEPMASS=189.051 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=MCE-DRUG NAME=141400-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)SSc1ncc[nH]1 INCHI=InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) INCHIAUX=BPBPYQWMFCTCNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135744 SCANS=6020 41.026062 6.18 41.038437 0.278 42.021305 0.127 42.033882 2.072 43.041698 1.21 44.979389 14.978 45.987183 1.399 46.994839 3.007 55.054016 0.496 56.036884 0.169 57.069656 0.406 59.990276 0.138 61.010529 7.212 62.018204 5.169 62.98962 1.699 63.997696 0.43 66.938255 0.661 67.029053 0.215 68.036819 1.042 71.990166 47.833 71.992516 0.481 72.998016 12.772 74.005775 1.481 78.013084 0.98 79.020966 2.116 82.933151 1.352 82.98233 0.145 83.940994 0.4 84.031586 0.317 99.001007 30.688999 99.004021 0.349 99.008102 0.266 99.012199 0.294 100.00499 0.16 100.008865 100.0 100.011986 1.581 100.016113 0.528 100.020325 0.678 100.02388 0.471 100.504646 0.346 101.016678 11.66 101.951569 0.177 108.016403 0.133 118.954231 0.199 128.985718 0.282 131.980957 1.001 132.982819 0.487 132.988724 84.405998 132.994675 0.646 132.998199 0.92 134.955948 0.162 145.986084 0.256 148.947098 0.222 149.715866 0.426 156.989059 0.515 160.941833 0.626 163.934204 0.126 173.524048 0.202 178.957733 8.059 189.051529 22.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010135745 PEPMASS=189.051 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=MCE-DRUG NAME=141400-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)SSc1ncc[nH]1 INCHI=InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) INCHIAUX=BPBPYQWMFCTCNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135745 SCANS=6021 41.025867 0.705 41.038437 0.527 44.979206 1.834 45.987 1.581 46.994839 5.707 55.054016 0.941 57.069656 0.771 61.010384 9.006 62.018204 9.81 62.98962 3.224 68.036591 0.672 71.989891 19.591999 72.997681 1.17 74.005501 0.927 78.013084 1.86 79.020905 4.017 84.031387 0.602 99.000786 34.299 99.008102 0.504 99.012199 0.557 100.008614 83.636002 100.016518 1.003 100.020325 1.287 100.02388 0.893 101.016487 9.136 128.985718 0.535 131.980881 1.9 132.988586 100.0 132.998199 1.746 145.986084 0.487 156.989059 0.978 160.941833 1.188 178.957626 8.012 189.051529 42.285 END IONS BEGIN IONS TITLE=CCMSLIB00010135746 PEPMASS=189.051 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=MCE-DRUG NAME=141400-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)SSc1ncc[nH]1 INCHI=InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) INCHIAUX=BPBPYQWMFCTCNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135746 SCANS=6022 41.025867 0.842 41.038437 0.63 44.979206 2.193 45.986984 1.89 46.994823 6.823 55.053989 1.125 57.069626 0.922 61.010361 10.768 62.018169 5.903 62.989586 3.855 68.036591 0.803 71.989891 23.424999 72.997681 1.399 74.005501 1.108 78.013023 1.535 79.020958 0.992 84.031387 0.72 99.000755 41.009998 99.008247 0.573 99.012199 0.666 100.008591 100.0 100.016411 1.199 100.020325 1.539 100.02388 1.068 101.016418 5.702 131.980698 2.272 132.988525 8.223 END IONS BEGIN IONS TITLE=CCMSLIB00010135747 PEPMASS=189.051 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=MCE-DRUG NAME=141400-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)SSc1ncc[nH]1 INCHI=InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) INCHIAUX=BPBPYQWMFCTCNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135747 SCANS=6023 45.987015 1.054 46.99485 2.906 55.054062 0.638 57.069687 0.79 61.010395 6.479 62.018208 8.515 62.989735 1.043 71.989929 1.012 78.0131 2.032 79.020905 3.178 99.000809 34.193001 99.007965 0.551 100.008652 23.506001 100.016701 0.613 101.016495 9.984 131.980942 1.054 132.988571 100.0 132.998398 1.618 160.941727 1.078 178.957581 6.477 189.051483 7.105 END IONS BEGIN IONS TITLE=CCMSLIB00010135748 PEPMASS=189.051 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=MCE-DRUG NAME=141400-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)SSc1ncc[nH]1 INCHI=InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) INCHIAUX=BPBPYQWMFCTCNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135748 SCANS=6024 45.987007 0.681 46.994865 1.927 61.010422 2.836 62.018215 9.81 78.013115 1.465 79.020897 4.017 99.000832 9.044 100.008759 5.566 101.016518 8.16 128.985718 0.535 131.981384 0.569 132.988602 100.0 132.998032 1.746 145.986084 0.487 156.989059 0.978 160.941925 1.188 178.957657 8.012 189.051529 42.285 END IONS BEGIN IONS TITLE=CCMSLIB00010135749 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135749 SCANS=6025 41.038589 0.907 42.033802 2.235 44.049435 0.686 50.015118 0.185 51.022915 3.607 52.030743 0.223 53.002171 0.104 53.038555 1.676 54.033768 0.995 55.017818 0.464 55.054134 3.329 56.049374 4.088 62.015053 0.952 63.022881 12.36 64.01812 7.251 65.038521 0.948 66.046341 0.325 67.041595 1.169 67.0541 0.877 67.790771 0.289 68.049286 4.233 69.044594 0.171 69.057121 1.046 69.069725 0.495 70.064972 0.332 77.03846 1.07 78.033722 0.162 78.046326 0.262 79.04155 0.217 79.054077 2.935 80.04937 4.192 81.033401 2.988 81.05719 1.851 81.069687 8.58 82.064934 11.097 84.080574 0.727 89.03849 5.778 90.033737 22.379 90.03627 0.315 91.054085 2.695 92.04937 0.668 93.05719 2.106 93.06971 3.529 94.06501 3.685 95.049004 3.637 95.072823 4.083 96.044273 0.355 96.080505 0.94 97.039566 0.162 98.096184 0.555 98.999435 0.123 105.044632 0.2 108.044281 0.74 108.080597 2.081 110.05986 0.093 110.09182 0.166 110.096283 46.804001 110.098381 0.672 110.100754 0.419 110.103737 0.437 116.036819 0.186 117.044624 6.547 119.06015 0.691 127.122787 2.226 128.106842 0.932 131.060104 0.961 135.055206 1.803 140.049515 0.108 144.055603 2.015 145.03064 0.118 145.032867 0.178 145.039566 32.077999 145.04631 0.251 145.075928 0.361 149.707703 0.191 149.712494 0.148 149.715179 0.316 149.718338 0.256 149.722412 0.219 149.730026 0.127 150.04657 0.132 152.061966 0.189 153.102097 15.815 154.005264 0.283 154.064804 0.126 162.066223 0.242 163.042145 0.123 163.050156 20.969 163.054199 0.114 165.069824 0.176 168.068085 0.11 173.525467 0.238 174.066391 0.304 198.102722 0.305 209.108948 0.229 226.134003 0.436 254.129044 0.262 271.0867 0.6 271.155487 100.0 271.209106 0.453 271.225006 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010135750 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135750 SCANS=6026 41.038486 0.361 42.033749 2.235 44.049389 0.686 53.03841 0.409 54.033665 0.543 55.05407 3.329 56.049316 4.088 65.038528 0.213 67.041565 0.254 67.054008 0.877 67.790771 0.289 68.049225 4.233 69.057091 1.046 69.069672 0.495 70.064919 0.332 77.038345 0.347 79.053978 2.726 80.04924 0.85 81.057098 0.795 81.069641 8.58 82.064865 11.097 84.080559 0.727 89.038368 0.255 90.033714 0.328 91.053993 1.839 93.069633 3.073 94.064896 0.678 95.048882 0.793 95.072708 2.253 96.080505 0.94 98.096184 0.555 108.080544 2.081 110.096191 27.143999 110.103737 0.437 117.044594 0.607 119.060127 0.691 127.122787 2.226 128.106842 0.932 131.060104 0.961 144.055649 0.853 145.039597 17.417999 153.102097 4.92 162.066223 0.242 163.050201 8.474 173.526352 0.238 174.066391 0.304 198.102722 0.305 209.108948 0.229 226.134003 0.436 254.129044 0.262 271.0867 0.6 271.155487 100.0 271.209106 0.453 271.225006 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010135751 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135751 SCANS=6027 41.038486 1.329 42.033749 8.232 44.049389 2.528 53.03841 1.508 54.033665 2.001 55.05407 12.264 56.049316 15.062 65.038528 0.786 67.041565 0.935 67.054008 3.231 68.049225 15.595 69.057091 3.855 69.069672 1.823 70.064919 1.223 77.038345 1.278 79.053978 10.041 80.04924 3.131 81.057098 2.929 81.069641 31.610001 82.064865 40.882 84.080559 2.677 89.038368 0.939 90.033714 1.207 91.053993 6.777 93.069633 11.323 94.064896 2.496 95.048882 2.921 95.072708 8.301 96.080505 3.465 98.096184 2.045 108.080544 7.668 110.096199 100.0 110.103737 1.609 117.044594 2.237 119.060127 2.546 127.122787 8.2 128.106842 3.433 131.060104 3.539 144.055649 3.143 145.039551 64.169998 153.102127 18.125999 162.066223 0.892 163.050201 31.216999 173.526352 0.877 174.066391 1.118 198.102722 1.123 209.108948 0.843 226.134003 1.606 254.129044 0.966 271.155945 10.851 END IONS BEGIN IONS TITLE=CCMSLIB00010135752 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135752 SCANS=6028 67.790771 0.289 110.096062 2.231 145.041504 0.312 153.102005 1.229 271.0867 0.6 271.155457 100.0 271.209106 0.453 271.225006 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010135753 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135753 SCANS=6029 42.033749 7.612 44.049404 2.331 53.038414 1.28 54.033676 2.001 55.054073 12.264 56.04932 15.062 67.041687 0.851 67.053986 3.231 68.049232 15.595 69.057091 3.761 69.069664 1.446 70.064941 1.223 77.038345 1.278 79.054001 10.041 80.049316 3.131 81.057106 2.929 81.069649 31.610001 82.06488 40.882 84.080505 2.211 89.0383 0.939 90.033607 1.022 91.053993 6.777 93.069649 10.46 94.064903 2.447 95.04892 2.921 95.072723 8.301 96.080513 3.465 98.096214 1.336 108.080536 7.668 110.096207 100.0 110.10376 1.609 117.044609 2.237 119.060089 2.137 127.122772 8.2 128.106842 3.433 131.060181 3.539 144.055618 3.143 145.039566 64.169998 153.102142 18.125999 163.050217 30.267 174.066422 1.118 198.1026 1.123 209.108948 0.843 226.133484 1.606 254.129044 0.966 271.155823 10.851 END IONS BEGIN IONS TITLE=CCMSLIB00010135754 PEPMASS=271.155 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=MCE-DRUG NAME=Facinicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1 INCHIAUX=TXCYUSKWBHUVEP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135754 SCANS=6030 67.790771 0.289 110.096069 2.231 145.041504 0.312 153.101959 1.229 271.0867 0.6 271.155457 100.0 271.209106 0.453 271.225006 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010135755 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135755 SCANS=6031 41.026073 0.367 41.038628 0.658 42.033875 0.3 46.968323 0.472 48.983971 1.853 51.022942 0.988 52.018185 1.75 53.002213 0.227 54.010048 0.649 54.033871 0.268 54.046398 0.606 55.017879 0.494 55.021568 0.186 55.054222 0.251 62.015041 0.425 63.022884 5.887 63.512165 0.186 64.018143 0.317 64.030724 1.429 65.025932 0.331 65.038536 61.951 65.040878 0.291 66.033783 0.253 66.046356 1.248 67.041618 1.605 67.054115 0.336 72.983879 13.615 74.015022 0.547 75.022881 1.447 76.018135 0.476 76.030678 0.296 77.038521 0.43 79.041496 0.486 80.049339 4.405 81.03344 1.402 86.01503 0.404 87.022865 2.209 88.018166 0.324 89.038498 1.698 90.033752 15.141 90.046326 0.457 91.041588 3.697 92.049393 57.896999 92.052017 0.741 92.055176 0.916 92.059502 0.428 93.057213 12.058 94.06501 3.846 95.049088 1.063 98.015053 0.77 98.999527 26.860001 99.002342 0.172 99.022888 0.386 100.007347 10.34 102.033737 0.451 104.049339 0.754 105.044617 0.734 107.060425 0.464 108.044304 0.871 110.015099 0.394 110.059975 1.207 111.022881 1.126 113.038513 1.659 114.033669 0.448 115.04158 0.797 115.054176 0.471 116.049568 0.479 117.044678 1.051 117.057205 0.672 118.05249 4.617 119.060173 0.75 120.044342 0.477 122.015152 0.215 123.022827 0.224 123.994858 0.235 125.002701 0.317 126.010414 17.724001 126.01255 0.211 126.04641 0.252 127.018227 90.288002 127.020287 0.53 127.023766 0.851 127.027 0.452 127.054146 0.256 128.049393 0.425 128.061981 0.32 129.010025 1.465 129.044601 7.387 130.039932 0.604 135.022903 0.382 135.055298 1.596 136.018204 0.197 137.038559 2.042 138.010269 0.785 138.033844 0.251 138.046371 0.862 139.005737 1.485 139.05423 1.26 140.026169 0.659 140.049469 1.712 144.020966 0.327 146.015106 0.269 146.059891 0.188 147.055313 0.319 149.038635 0.225 149.699966 0.242 149.706543 0.427 149.713501 0.701 149.716019 1.183 149.718613 0.6 149.721436 0.405 149.725311 0.427 149.729675 0.241 149.731735 0.26 153.021179 0.327 153.057327 0.235 161.038605 0.254 163.041733 0.474 163.054276 0.832 164.04953 6.834 164.062057 0.875 165.044861 1.516 165.057388 1.283 165.069931 1.282 166.065201 5.029 167.060425 0.252 167.073013 1.686 168.068268 0.458 169.064896 0.412 170.060059 0.313 173.015564 0.294 173.517746 0.363 173.520554 0.508 173.524094 0.566 173.525955 0.387 174.046524 0.261 175.041809 0.376 177.057358 0.513 178.065353 0.467 179.060516 0.61 179.072952 0.36 180.08075 0.498 181.076248 0.19 182.08313 0.29 183.067947 0.349 183.091965 0.872 184.075821 0.305 185.038788 0.643 187.054398 0.583 188.04953 0.623 189.044815 0.5 189.05751 0.259 190.052704 0.472 190.065201 1.703 191.06044 5.09 191.072983 2.118 192.068237 9.724 192.080856 3.197 193.06366 0.425 193.07608 5.172 193.090042 1.179 194.060135 1.019 194.083878 2.569 195.091965 0.573 196.075729 0.409 197.038712 0.244 198.046661 0.854 199.041794 0.235 199.054337 0.219 200.026199 0.69 200.061996 0.355 201.05748 0.523 202.052643 4.045 203.06044 0.823 203.072891 0.332 204.055862 0.635 204.068375 0.506 204.080948 1.25 205.076111 2.361 206.083893 1.234 207.091782 1.584 209.038666 0.191 209.071152 0.465 211.054321 0.384 212.049606 0.847 213.057373 0.418 213.069763 0.366 214.04213 0.892 214.065369 0.635 215.060577 0.455 216.06839 0.452 217.06369 0.992 217.076202 0.285 218.071487 5.55 218.08403 0.923 219.069183 0.583 219.079269 34.854 219.091919 0.495 220.074524 0.487 220.087097 83.413002 220.096893 0.215 220.099762 0.677 221.071091 1.128 221.094788 1.006 222.103058 0.462 224.025955 0.202 225.057449 0.577 226.065231 0.339 227.037247 1.96 227.049866 4.822 227.060547 0.218 227.073166 0.454 228.019913 0.307 228.04509 7.095 228.068222 0.18 228.081039 0.275 229.052917 0.977 229.076279 0.947 230.036545 0.189 230.071457 0.853 230.084213 0.172 232.087265 1.375 233.094971 5.517 234.090149 0.203 234.102798 2.355 235.097961 0.596 236.081909 0.247 238.065277 1.15 239.037277 7.143 239.060364 0.365 239.072983 0.365 240.057526 1.845 240.06839 0.448 240.080933 0.709 241.052795 2.028 241.07605 0.501 241.088562 0.197 242.060974 0.364 242.083969 0.652 244.08696 1.021 247.122864 0.477 252.045074 0.374 252.068146 0.185 253.040436 0.194 253.052521 1.23 253.076157 0.943 254.032288 0.413 254.03569 0.481 254.04158 0.681 254.048004 73.127998 254.071533 0.192 254.083633 0.368 254.09639 0.32 255.032028 1.797 255.055862 0.979 255.091736 2.018 256.086884 0.534 256.099548 0.464 257.094635 0.683 257.107758 0.309 258.102539 0.403 263.060394 0.488 264.068298 1.014 267.091614 0.308 268.064056 0.617 268.099304 0.555 269.071442 1.594 269.095215 0.276 269.103912 0.374 270.102936 0.846 282.102753 0.605 283.110535 0.581 284.118561 1.703 292.086853 0.224 293.094788 0.588 294.102905 4.92 295.097961 0.521 295.110504 1.521 296.105621 0.557 308.105927 0.279 309.113831 2.178 310.121033 0.525 311.107758 0.314 311.120239 0.619 311.129242 48.581001 311.150024 0.314 312.137024 2.163 320.094879 1.178 330.079376 1.878 347.00708 0.516 347.105743 100.0 347.206482 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135756 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135756 SCANS=6032 52.018131 0.461 65.038475 16.212999 67.054115 0.336 79.041451 0.486 80.049309 4.405 90.033699 1.065 92.049309 50.488998 92.055176 0.916 92.059502 0.428 93.057159 12.058 94.065002 3.846 95.048965 0.288 98.999458 3.779 100.007446 0.353 104.049301 0.754 105.044563 0.734 107.060425 0.464 110.059952 1.207 116.04966 0.479 117.057205 0.672 118.052399 1.019 119.060173 0.75 126.010384 13.112 127.018204 31.516001 127.027046 0.452 129.009995 1.465 129.044571 7.387 135.055588 0.308 138.010269 0.785 139.005737 1.485 140.026169 0.659 147.05542 0.319 153.021179 0.327 165.069839 1.282 166.065094 1.609 167.073013 1.686 173.517746 0.363 173.520554 0.508 173.525238 0.47 180.080673 0.411 182.08313 0.29 183.091965 0.872 192.066437 0.558 192.080872 3.197 193.075821 1.904 193.090042 1.179 194.083893 2.569 195.091965 0.573 204.081146 0.662 205.076065 1.399 206.083786 0.976 207.091766 1.584 214.04213 0.892 218.071442 1.195 219.079285 5.173 220.087173 25.105 221.094574 0.632 222.103531 0.394 227.049881 4.822 228.019913 0.307 228.045135 7.095 229.053024 0.977 232.08754 0.714 233.095154 2.007 234.102814 2.355 235.097961 0.596 239.037277 7.143 240.057526 1.845 241.052795 2.028 242.060974 0.364 247.122864 0.477 252.045074 0.374 253.051361 0.308 254.048111 24.143 255.055878 0.979 267.091614 0.308 268.064056 0.617 268.099091 0.555 269.071442 1.594 269.103912 0.374 270.103119 0.443 284.118652 1.222 294.102966 4.92 295.110504 1.521 309.115234 0.452 310.120789 0.362 311.129395 27.84 312.137115 1.938 320.094849 1.178 330.079376 1.878 347.00708 0.516 347.105743 100.0 347.206482 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135757 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135757 SCANS=6033 52.018131 0.912 65.038475 32.112 67.054115 0.666 79.041451 0.963 80.049309 8.724 90.033699 2.11 92.049309 100.0 92.055176 1.815 92.059502 0.847 93.057159 23.882999 94.065002 7.617 95.048965 0.571 98.999458 7.486 100.007446 0.7 104.049301 1.494 105.044563 1.454 107.060425 0.918 110.059952 2.39 116.04966 0.948 117.057205 1.332 118.052399 2.018 119.060173 1.486 126.010384 25.969999 127.018204 62.421001 127.027046 0.896 129.009995 2.902 129.044571 14.63 135.055588 0.61 138.010269 1.555 139.005737 2.942 140.026169 1.306 147.05542 0.632 153.021179 0.648 165.069839 2.538 166.065094 3.186 167.073013 3.338 173.517746 0.718 173.52066 0.97 173.525238 0.931 180.080673 0.815 182.08313 0.574 183.091965 1.727 192.066437 1.104 192.080872 6.333 193.075821 3.771 193.090042 2.335 194.083893 5.089 195.091965 1.136 204.081146 1.31 205.076065 2.771 206.083786 1.933 207.091766 3.136 214.04213 1.767 218.071442 2.368 219.079285 10.246 220.087173 49.723999 221.094574 1.251 222.103531 0.781 227.049881 9.551 228.019913 0.608 228.045135 14.053 229.053024 1.936 232.08754 1.414 233.095154 3.976 234.102814 4.663 235.097961 1.181 239.037277 14.147 240.057526 3.655 241.052795 4.017 242.060974 0.72 247.122864 0.944 252.045074 0.74 253.051361 0.61 254.048111 47.819 255.055878 1.939 267.091614 0.61 268.064056 1.223 268.099091 1.099 269.071442 3.157 269.103912 0.741 270.103119 0.877 284.118652 2.421 294.102966 9.745 295.110504 3.013 309.115234 0.896 310.120789 0.717 311.129395 55.140999 312.137115 3.839 320.094849 2.334 330.079376 3.719 347.105865 41.981998 END IONS BEGIN IONS TITLE=CCMSLIB00010135758 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135758 SCANS=6034 173.520447 0.508 347.00708 0.516 347.105713 100.0 347.206482 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135759 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135759 SCANS=6035 52.018158 0.912 65.038475 32.112 67.054115 0.666 79.041428 0.963 80.049332 8.724 90.033676 2.11 92.049309 100.0 92.055138 1.695 92.059502 0.847 93.057167 23.882999 94.06498 7.617 95.048965 0.571 98.999489 7.486 100.007446 0.7 104.049187 1.494 105.044571 1.336 107.060448 0.813 110.059906 1.836 117.05703 1.314 118.052429 2.018 119.060135 1.486 126.010376 25.969999 127.018204 62.421001 129.009918 2.607 129.044571 14.63 135.055588 0.61 138.010239 1.277 139.005753 2.942 140.026291 1.306 147.05542 0.632 153.021179 0.648 165.06987 2.538 166.065109 2.722 167.073044 3.317 173.525238 0.931 180.081085 0.776 182.08313 0.574 183.09201 1.727 192.066437 1.104 192.080917 4.522 193.075806 3.32 193.090012 2.202 194.083908 5.089 195.092117 1.136 204.081085 1.31 205.076096 2.771 206.083801 1.933 207.091827 3.136 214.041809 1.767 218.071548 2.368 219.079254 10.246 220.087112 49.509998 221.094986 0.654 222.103531 0.781 227.049866 9.551 228.019913 0.608 228.04512 13.114 229.052994 1.936 232.087845 1.353 233.095169 3.408 234.102646 4.538 235.097977 1.181 239.037247 14.147 240.057465 3.555 241.052765 4.017 242.060806 0.646 247.122849 0.944 252.044968 0.732 253.051361 0.61 254.04808 47.819 255.055801 1.333 267.091614 0.61 268.064148 1.223 268.098663 0.747 269.071564 3.157 269.103912 0.741 270.103119 0.877 284.1185 2.173 294.102875 9.041 295.110596 3.013 309.113617 0.71 310.120148 0.625 311.129303 51.037998 312.137146 2.946 320.09491 2.325 330.07959 3.457 347.105713 36.847 END IONS BEGIN IONS TITLE=CCMSLIB00010135760 PEPMASS=347.106 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=MCE-DRUG NAME=Vatalanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135760 SCANS=6036 347.00708 0.516 347.105743 100.0 347.206482 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135761 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135761 SCANS=6037 42.033878 2.027 43.017838 0.674 44.049538 2.873 52.018169 1.33 54.033836 5.535 55.029072 3.593 55.054127 3.797 58.028698 0.417 63.022907 0.778 65.013382 0.628 66.021202 1.714 67.02906 0.938 67.054123 1.563 68.049492 0.596 72.983871 2.504 75.022865 0.619 78.033791 0.947 79.029022 7.285 80.049484 0.409 81.044685 9.749 82.039917 3.384 83.023933 2.361 84.080353 12.7 88.018105 0.623 88.030663 0.895 93.044647 0.759 95.060349 4.713 96.983864 1.318 104.049438 2.102 105.044739 1.351 106.039917 10.188 108.055573 3.358 114.033821 0.53 116.049393 1.932 120.044357 0.932 120.055534 0.472 122.07122 2.999 122.999504 15.533 130.039902 1.189 132.055618 1.073 137.002655 2.168 138.010468 13.66 139.005707 0.552 147.99472 1.88 149.082138 1.236 149.69931 0.377 149.702362 0.576 149.705566 0.806 149.709656 0.902 149.713882 2.288 149.71637 2.819 149.723648 1.005 149.730301 0.543 150.010468 11.994 151.018295 0.805 155.060379 0.971 168.055618 0.413 173.518356 0.929 173.520859 1.268 173.523544 1.458 173.525848 1.458 173.529266 1.141 175.005844 29.379 176.013596 0.627 177.0215 3.893 178.029175 1.216 181.063614 0.469 182.071457 0.844 183.066483 0.537 183.079269 1.235 184.074463 2.782 191.037079 0.838 194.071274 1.757 196.087265 0.438 202.016708 51.248001 203.024597 2.044 204.032455 1.727 208.074524 0.861 209.082397 0.894 210.09021 2.106 216.032501 0.889 218.035553 0.722 218.048126 19.912001 219.04335 8.544 219.067093 0.505 221.082382 1.76 224.105835 0.791 232.06366 0.381 235.097885 0.446 242.048218 1.342 243.043365 46.039001 245.058914 8.401 250.109009 1.204 258.067047 0.436 259.074615 31.371 260.069855 35.179001 261.101166 0.419 262.108887 6.591 263.116272 1.8 264.124207 0.754 269.059143 0.656 286.066772 0.66 286.075958 0.42 286.085571 100.0 286.104034 0.517 340.132202 1.17 343.142883 13.842 344.12674 1.179 370.142853 17.009001 427.202362 11.016 END IONS BEGIN IONS TITLE=CCMSLIB00010135762 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135762 SCANS=6038 55.053967 4.27 84.08033 32.987999 173.518356 2.412 173.520859 3.294 173.523071 3.787 173.529266 2.964 202.016068 2.174 243.04306 3.846 245.05867 4.231 259.074707 3.251 260.069702 6.317 286.085663 100.0 343.142944 7.526 370.143585 11.559 427.202362 28.615 END IONS BEGIN IONS TITLE=CCMSLIB00010135763 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135763 SCANS=6039 55.053967 4.27 84.080345 32.625 173.518356 2.412 173.523071 3.787 202.016068 2.174 243.04306 3.846 245.05867 4.231 259.074707 3.251 260.069794 6.317 286.085663 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135764 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135764 SCANS=6040 173.529266 10.358 370.14502 20.524 427.202362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135765 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135765 SCANS=6041 84.080322 43.027 173.520859 4.297 260.06958 6.448 286.085693 100.0 343.142944 9.816 370.142853 15.077 END IONS BEGIN IONS TITLE=CCMSLIB00010135766 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135766 SCANS=6042 55.054001 4.27 84.080345 32.625 173.523071 3.787 202.016068 2.174 243.04306 3.846 245.059311 4.231 259.074707 3.251 260.069794 6.317 286.085663 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135767 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135767 SCANS=6043 173.530075 9.88 370.144653 20.524 427.202271 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135768 PEPMASS=427.201 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=MCE-DRUG NAME=LY2828360 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)n1 INCHI=InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 INCHIAUX=UCMNDPDJRSEZPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135768 SCANS=6044 84.08033 43.027 173.519958 3.747 260.069397 6.448 286.085663 100.0 343.14267 9.816 370.142944 15.077 END IONS BEGIN IONS TITLE=CCMSLIB00010135769 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135769 SCANS=6045 41.038635 0.386 42.033897 0.207 50.015133 0.511 51.022949 10.768 52.01823 0.119 52.27515 0.177 52.278072 0.211 53.002224 0.124 53.038593 2.071 54.010056 0.184 54.046417 0.304 55.017872 0.161 62.015091 0.609 63.022907 3.995 64.01815 0.168 64.030731 0.53 65.026024 0.124 65.038536 35.637001 65.040993 0.204 72.04406 0.238 72.937103 0.08 75.022903 0.259 76.018181 0.089 77.038513 5.428 78.033775 1.177 81.033463 0.23 89.038544 0.148 90.033745 0.262 90.046509 0.099 91.041603 1.409 91.049507 0.143 91.054123 88.640999 91.056763 1.008 91.060287 0.568 91.064178 0.71 91.067207 0.359 92.049309 1.209 95.049088 22.379999 95.052299 0.241 96.044403 0.411 102.033783 0.278 103.041489 0.113 104.049385 23.396 104.053139 0.215 105.04467 3.896 118.065079 0.223 120.044365 0.102 130.040039 0.147 131.049728 0.173 131.054459 0.449 131.060257 93.733002 131.062668 1.442 131.065369 1.052 131.067856 0.269 131.069931 0.424 131.072479 0.128 131.078049 0.468 131.082718 0.326 132.068085 0.793 173.52272 0.187 207.091797 0.216 208.099823 0.41 209.060593 0.723 209.070496 0.428 209.107513 100.0 209.14476 0.589 209.154037 0.667 209.167099 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135770 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135770 SCANS=6046 52.27515 0.177 52.278072 0.211 65.03833 1.961 72.04406 0.238 77.038414 0.673 91.053932 38.382 91.060432 0.568 91.064178 0.71 91.067207 0.359 92.049171 1.209 95.048859 0.664 104.049171 7.642 131.06015 42.980999 131.069931 0.424 131.078049 0.468 131.082718 0.326 132.068039 0.692 173.52272 0.187 207.091797 0.216 208.099823 0.41 209.060593 0.723 209.070496 0.428 209.107513 100.0 209.14476 0.589 209.154037 0.667 209.167099 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135771 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135771 SCANS=6047 91.054886 0.336 131.060272 0.512 209.060516 0.689 209.07132 0.343 209.107468 100.0 209.153564 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010135772 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135772 SCANS=6048 65.03833 4.562 72.04406 0.555 77.038414 1.565 91.053917 89.300003 91.060432 1.322 91.064178 1.651 91.067207 0.836 92.049171 2.812 95.048859 1.544 104.049171 17.780001 131.06015 100.0 131.069931 0.986 131.078049 1.089 131.082718 0.759 132.068039 1.609 207.091797 0.504 208.099823 0.955 209.107651 9.595 END IONS BEGIN IONS TITLE=CCMSLIB00010135773 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135773 SCANS=6049 52.27515 0.177 52.278072 0.211 91.054337 0.643 131.06015 1.791 173.52272 0.187 209.060623 0.723 209.070129 0.428 209.107529 100.0 209.14476 0.589 209.154297 0.667 209.167099 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135774 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135774 SCANS=6050 65.038307 4.562 77.038376 1.565 91.053902 89.300003 91.060616 1.138 91.064186 1.614 91.067123 0.836 92.049171 2.389 95.048813 1.246 104.049164 17.780001 131.06015 100.0 131.070068 0.881 131.078049 1.089 131.082916 0.759 132.068069 1.609 207.091995 0.504 208.100143 0.937 209.107712 9.595 END IONS BEGIN IONS TITLE=CCMSLIB00010135775 PEPMASS=209.107 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=MCE-DRUG NAME=Bendazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(Cc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) INCHIAUX=YTLQFZVCLXFFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135775 SCANS=6051 52.278072 0.211 91.054367 0.643 131.060226 1.791 209.060699 0.723 209.07019 0.428 209.10762 100.0 209.144821 0.589 209.154388 0.667 209.167099 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010135781 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135781 SCANS=6057 41.038574 14.536 42.046444 0.369 43.017841 4.34 50.015163 0.302 51.022945 7.153 53.002224 0.692 53.038586 1.037 54.033844 2.63 55.017845 0.689 55.05418 10.557 57.069717 38.963001 57.073555 0.979 58.953335 1.324 63.022938 0.378 65.038544 9.231 66.046356 3.974 67.05407 1.434 69.044479 0.909 69.069702 100.0 69.073486 2.163 69.076317 2.173 69.078377 0.649 70.077553 9.738 72.98391 1.154 74.01506 0.469 75.022888 6.806 76.927849 0.286 77.038513 5.644 78.046349 2.827 79.017792 0.244 81.044662 6.208 82.052307 5.551 84.98391 0.728 85.064728 0.594 86.999489 0.265 87.080376 0.576 91.054169 8.435 92.062057 0.302 93.033432 1.651 94.04126 13.918 95.049072 13.984 98.999496 11.439 101.038544 0.305 102.046341 2.12 103.030685 1.084 105.033432 0.294 105.044685 1.836 106.041328 0.248 109.039536 6.193 109.064774 0.794 110.99955 1.264 111.043976 4.347 113.01516 4.013 115.075188 14.711 119.049088 1.285 120.056915 2.021 121.039574 1.482 121.943771 0.692 124.062912 0.653 126.994362 11.853 127.030884 1.677 128.062027 0.423 129.010071 19.041 129.013031 0.25 129.044724 0.488 129.069748 0.262 136.967209 0.373 137.015274 0.694 137.107147 3.938 139.005707 3.267 139.9543 0.68 141.010086 25.103001 141.012466 0.418 147.080338 0.23 149.713654 0.398 149.715805 0.966 149.718002 0.361 154.977783 1.296 155.025726 13.273 161.09613 1.145 165.102493 0.671 166.110016 7.151 173.522507 0.592 173.526215 0.406 191.92305 0.671 197.062378 0.26 197.068726 0.443 197.072754 69.530998 214.981323 0.892 225.067841 4.131 232.991852 0.511 293.105347 35.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010135782 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135782 SCANS=6058 41.038513 14.519 43.017811 4.34 55.054081 5.88 57.069714 38.963001 57.073555 0.979 67.053993 1.434 69.044479 0.909 69.069618 100.0 69.073967 2.163 69.076317 2.173 69.078377 0.649 70.077484 9.738 77.03846 0.971 81.04454 1.599 82.052307 5.551 85.06472 0.594 87.080376 0.576 91.054016 1.026 93.033386 0.975 94.041214 0.97 95.048927 1.309 98.999428 8.858 103.030594 1.084 109.039429 4.934 111.04377 0.898 113.015106 3.431 115.075188 14.711 124.062912 0.653 126.994331 11.853 127.030952 0.582 129.01001 11.494 137.107147 3.938 139.005676 3.11 141.01004 14.662 154.977798 0.948 155.025665 6.505 161.096146 1.145 165.102493 0.671 166.110016 7.151 173.522141 0.559 191.92305 0.671 197.072754 69.530998 214.981323 0.892 225.067841 4.131 232.991852 0.511 293.105347 35.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010135783 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135783 SCANS=6059 41.038513 37.264 43.017845 1.293 55.054081 15.092 57.069733 100.0 57.072964 2.512 67.054054 3.68 69.044357 1.692 69.069649 98.964996 70.077484 24.992001 77.03846 2.493 81.04454 4.103 82.052368 7.577 91.054016 2.632 93.033386 2.503 94.041214 2.488 95.048927 3.359 98.999428 22.733999 109.039444 10.698 111.04377 2.304 113.015106 8.807 126.994347 30.421 127.030952 1.494 129.010071 23.204 139.005676 7.981 141.010117 25.091 154.977798 2.433 155.025711 8.503 END IONS BEGIN IONS TITLE=CCMSLIB00010135784 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135784 SCANS=6060 41.038471 2.728 43.017708 1.642 57.069641 26.006001 57.074509 0.609 67.053925 1.358 69.044472 0.808 69.069565 100.0 69.073967 2.163 69.076317 2.173 69.078377 0.649 70.077438 0.98 82.052216 5.551 85.06472 0.594 103.030594 1.084 109.039352 4.934 115.075081 3.771 124.062912 0.653 126.994232 1.942 129.009949 11.494 137.107101 3.302 141.009995 14.662 154.977798 0.75 155.025604 6.505 161.096146 1.145 166.110107 3.597 173.522141 0.559 191.92305 0.671 197.072845 65.578003 214.981033 0.685 225.068069 1.445 293.106079 5.386 END IONS BEGIN IONS TITLE=CCMSLIB00010135785 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135785 SCANS=6061 41.038593 2.724 43.017845 6.242 57.069813 15.51 69.044571 1.307 69.06974 49.801998 82.052422 3.799 87.080376 0.828 109.039543 4.419 115.075218 21.158001 129.010025 5.797 137.107193 5.663 141.010025 7.814 155.025772 3.624 165.102493 0.965 166.10997 10.285 197.072662 100.0 214.981552 1.283 225.067764 5.942 232.991852 0.735 293.105225 51.244999 END IONS BEGIN IONS TITLE=CCMSLIB00010135786 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135786 SCANS=6062 41.038525 37.264 43.017845 1.293 55.054096 15.092 57.069748 100.0 57.072964 2.512 67.05407 3.68 69.044357 1.692 69.069664 98.964996 70.077492 24.992001 77.03846 2.493 81.044502 4.103 82.052383 7.577 91.054016 2.632 93.033386 2.503 94.041214 2.488 95.048904 3.359 98.999443 22.733999 109.039452 10.698 111.043839 1.481 113.015091 8.807 126.994377 30.421 127.030952 1.494 129.010086 23.204 139.005676 7.981 141.010132 25.091 155.025787 8.503 END IONS BEGIN IONS TITLE=CCMSLIB00010135787 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135787 SCANS=6063 41.038483 2.728 43.017735 1.642 57.069641 26.006001 57.074509 0.609 67.05394 1.358 69.044479 0.808 69.069565 100.0 69.073982 2.163 69.076317 2.173 70.077438 0.98 82.052208 5.551 85.064651 0.594 103.030647 1.084 109.03936 4.934 115.075104 3.771 124.062912 0.653 126.994202 1.942 129.009964 11.494 137.107147 3.302 141.009995 14.662 155.025635 6.505 161.096313 1.145 166.110107 3.597 173.522141 0.559 197.072876 65.578003 225.067932 1.445 293.10614 5.386 END IONS BEGIN IONS TITLE=CCMSLIB00010135788 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=MCE-DRUG NAME=Climbazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 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=3 SPECTRUMID=CCMSLIB00010135788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135788 SCANS=6064 41.038578 2.724 43.01783 6.242 57.069798 15.51 69.044571 1.307 69.069717 49.801998 82.052422 3.799 87.080284 0.828 109.03949 4.419 115.075195 14.178 129.01001 5.797 137.107208 5.663 141.01001 7.814 155.02565 3.624 165.102554 0.965 166.110001 10.285 197.072647 100.0 225.067719 5.942 293.105225 51.244999 END IONS BEGIN IONS TITLE=CCMSLIB00010135789 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135789 SCANS=6065 40.017967 0.484 41.038647 0.571 42.033802 0.612 44.049438 6.421 52.018211 0.401 53.002228 2.071 55.017948 0.172 55.054295 0.178 56.049381 2.269 57.013512 0.817 57.057098 0.483 58.065002 1.191 61.27737 0.226 63.022903 0.127 67.054123 0.247 68.049339 0.321 70.028702 0.347 70.064934 3.299 72.080597 12.727 75.022888 0.233 79.020958 0.372 81.013481 0.298 83.029114 0.971 83.049042 0.122 84.080582 8.383 86.09623 2.534 87.022842 0.193 88.018166 0.133 89.038658 0.375 91.054214 0.181 95.049179 0.168 97.044785 0.222 98.096329 1.081 99.022972 0.217 99.10434 0.312 107.029121 7.489 108.024361 2.806 108.036781 0.135 109.044846 0.942 111.024017 0.455 113.039658 0.34 114.033783 0.533 115.054237 0.344 116.049538 0.688 117.057404 0.283 119.029182 0.237 119.049133 0.157 120.037041 0.198 121.032211 0.349 121.044838 0.15 122.040054 0.287 123.035248 0.203 124.018143 0.293 126.035004 0.343 127.054283 0.127 128.049469 1.371 128.062134 0.455 129.044724 0.31 129.057281 0.369 130.06517 0.406 131.029037 0.12 132.044357 0.239 133.0448 0.46 134.040039 7.463 134.06012 1.095 135.047836 1.649 136.019348 1.208 136.055634 1.839 140.049515 0.447 141.044693 0.611 141.057449 0.273 142.065262 0.271 143.060516 0.352 144.02449 0.122 144.044601 0.243 144.055725 0.187 145.064896 0.286 146.040115 0.3 146.052582 0.211 146.060013 0.257 147.035202 0.198 147.047882 0.491 147.060577 0.243 148.043304 0.152 148.055679 6.658 149.051025 0.397 149.063583 0.366 149.701767 0.168 149.707932 0.307 149.715164 0.734 149.717514 0.462 149.719849 0.392 149.72258 0.241 149.726822 0.247 149.732239 0.172 150.058823 0.366 152.050598 2.194 153.057266 0.136 154.065414 1.326 155.060333 3.319 155.072922 0.294 156.044464 0.149 156.068176 1.269 156.080643 0.34 157.076096 0.379 158.04007 2.017 158.060059 0.133 159.047989 0.254 159.055283 0.35 160.043121 0.131 160.055801 0.246 161.050949 2.073 161.063583 0.444 162.035004 2.231 162.046204 1.198 162.071228 0.379 163.042755 0.839 163.06662 0.855 164.050674 0.446 165.044785 0.142 166.052582 0.136 167.060471 0.226 168.068405 0.182 169.076096 0.867 170.060287 0.134 172.05574 0.646 173.051193 0.242 173.063675 0.373 173.071091 0.888 173.52121 0.294 173.52417 0.386 173.526199 0.26 173.530945 0.29 174.058853 1.589 174.071594 1.374 175.042725 0.128 175.066711 1.581 175.079468 0.936 176.050766 2.071 176.074539 2.424 177.058441 0.527 177.082413 0.263 178.030151 0.151 178.050034 0.408 178.066162 0.249 179.060654 0.239 180.045654 6.749 181.076111 0.313 182.060394 0.183 182.083832 0.468 183.055389 0.356 183.067856 0.216 183.091705 0.418 184.063156 0.964 184.075836 0.4 185.051056 1.18 185.063721 0.563 185.071091 0.855 186.059021 0.229 186.071686 0.144 187.042816 0.196 187.06665 0.954 188.045563 0.329 188.05069 0.922 188.07457 0.219 189.045944 17.468 189.056259 0.151 189.058456 0.169 189.082199 1.328 190.041229 1.205 190.053635 1.368 190.066147 0.21 191.061508 0.957 192.068237 0.105 194.061127 0.366 195.055267 0.177 197.070892 0.357 197.107193 0.31 200.050812 0.178 201.05867 0.477 201.06105 0.249 201.082291 0.621 202.053848 0.729 202.066315 2.419 202.090134 0.5 203.05043 0.286 203.052872 0.133 203.06163 39.451 203.073608 0.628 203.09787 0.879 204.057358 0.279 204.069473 19.049 204.08194 1.193 205.077225 3.902 206.071411 0.152 206.08403 0.357 207.07933 0.154 207.091812 0.184 208.087112 0.123 209.071198 0.294 211.066681 0.178 215.061661 0.722 216.069473 0.826 216.082077 0.177 217.039993 0.454 217.077545 1.859 217.090073 1.023 217.113983 0.78 218.098007 0.208 219.093536 0.37 221.072342 0.247 225.102448 1.051 227.098328 0.717 229.077423 2.428 230.072617 0.174 230.085449 1.151 231.093018 13.538 232.088089 0.278 238.097351 0.164 243.056992 0.607 243.092651 0.413 245.049911 0.277 245.085175 0.16 245.089432 0.18 245.09375 0.74 245.096771 0.57 245.108612 100.0 245.120132 0.45 245.123398 0.573 245.127731 0.194 245.13063 0.335 257.108887 2.109 258.068085 0.39 259.123749 0.319 260.119568 0.537 268.144867 0.467 273.140839 0.264 285.127686 1.136 286.098907 2.264 288.151031 1.232 296.175873 0.37 314.166748 2.691 316.182159 20.367001 342.16156 1.754 360.171814 21.863001 END IONS BEGIN IONS TITLE=CCMSLIB00010135790 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135790 SCANS=6066 40.017967 1.142 41.038586 0.685 42.033756 1.443 44.049412 15.134 56.049351 5.349 57.057098 1.138 58.064972 2.807 67.054123 0.582 68.049339 0.756 70.064896 7.776 72.080559 29.997 79.020958 0.877 84.080551 19.757 86.096191 5.973 98.096306 2.548 99.10434 0.736 135.047668 3.724 136.055542 4.335 148.055466 1.168 154.065567 1.525 155.060181 0.747 156.06749 0.708 156.080566 0.8 161.050507 0.942 161.063507 0.636 162.071014 0.857 163.042404 1.278 163.066513 2.016 169.075958 1.883 172.055588 0.726 173.52034 0.692 173.523682 0.786 173.530945 0.683 174.058014 0.988 174.071854 1.29 175.066284 1.655 175.079788 0.741 176.050629 1.664 176.074341 5.349 177.058182 0.686 182.083572 0.894 183.091644 0.985 184.063065 2.273 187.066498 1.393 188.0504 1.055 189.045883 9.895 189.082047 3.047 190.053055 0.809 191.061386 1.67 197.070801 0.842 197.107117 0.73 201.06105 0.587 201.08194 0.619 202.065948 3.108 202.089966 0.888 203.0616 28.962999 203.097061 1.246 204.069382 24.215 205.07724 4.33 215.061539 1.676 216.069321 1.946 217.039993 1.07 217.077682 3.318 217.114212 1.531 219.093536 0.872 225.10228 2.1 227.098434 1.345 229.077454 5.722 230.086533 0.929 231.09317 11.129 243.056992 1.432 243.092361 0.973 245.049911 0.653 245.108597 100.0 245.13063 0.791 257.108917 4.972 258.068085 0.92 259.123749 0.751 260.119537 1.266 268.14502 1.1 273.140839 0.623 285.127686 2.678 286.098907 5.337 288.151062 2.903 296.175903 0.871 314.166748 6.343 316.182281 48.004002 342.16156 4.135 360.171814 51.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010135791 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135791 SCANS=6067 72.080338 7.528 173.524429 4.612 231.093567 3.338 245.10817 44.57 314.166718 4.748 316.181885 100.0 360.171326 14.917 END IONS BEGIN IONS TITLE=CCMSLIB00010135792 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135792 SCANS=6068 41.038586 1.602 42.033756 3.374 44.049393 35.381001 56.04932 12.505 57.057098 2.661 58.06496 6.561 67.054123 1.36 68.049339 1.768 70.06488 18.18 72.080505 70.128998 79.020958 2.05 84.080498 46.188999 86.096138 13.965 98.096245 2.714 135.047638 8.705 136.055466 10.135 148.055466 2.73 154.065567 3.564 155.060181 1.746 156.06749 1.654 156.080566 1.871 161.050507 2.202 161.063507 1.486 162.071014 2.004 163.042435 2.988 163.066498 4.712 169.075958 4.402 172.055588 1.697 173.522934 1.838 173.530945 1.597 174.058014 2.31 174.071854 3.017 175.066284 3.869 175.079788 1.733 176.050629 3.89 176.074341 12.505 177.058182 1.605 182.083572 2.091 183.091644 2.303 184.06311 5.314 187.066498 3.257 188.0504 2.466 189.045822 23.132 189.081879 7.123 190.053055 1.892 191.06134 3.903 197.070801 1.97 197.107117 1.707 201.06105 1.373 201.08194 1.448 202.065948 7.266 202.089966 2.076 203.061539 67.711998 203.097305 2.914 204.06929 56.612 205.077209 10.123 215.061447 3.918 216.06929 4.55 217.039993 2.502 217.077438 7.757 217.114212 3.58 225.101944 4.91 227.098526 3.145 229.077347 13.376 231.093018 17.087999 243.056992 3.347 243.092361 2.276 245.10849 100.0 245.13063 1.849 257.108765 6.363 258.068024 2.15 260.119934 1.458 285.127472 5.535 286.098846 12.478 314.167023 1.643 316.183105 2.009 360.170959 2.595 END IONS BEGIN IONS TITLE=CCMSLIB00010135793 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135793 SCANS=6069 40.017967 2.215 173.52034 1.344 245.108749 5.689 314.166107 1.162 316.182343 93.157997 342.161591 1.688 360.171875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135794 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135794 SCANS=6070 44.049465 5.66 56.049423 2.095 58.064995 1.194 70.064949 2.401 72.08062 29.912001 84.080627 14.084 86.096245 5.799 98.096336 2.548 99.10434 0.736 135.047791 1.19 136.055817 1.187 163.042358 0.675 163.066544 1.383 176.050629 0.625 176.074448 0.772 184.062927 0.788 189.046204 1.713 189.082367 1.582 191.061523 0.65 203.061752 14.119 203.096619 0.679 204.069473 20.709999 205.077316 1.808 215.061783 0.631 216.069382 1.088 217.078003 2.435 217.114227 1.466 219.093536 0.872 225.102982 0.974 227.098267 0.71 229.077789 1.874 230.086533 0.929 231.093246 11.129 245.049911 0.653 245.108673 100.0 257.108978 4.972 258.068146 0.698 259.123749 0.751 260.119324 1.266 268.14502 1.1 273.140839 0.623 285.127869 2.678 286.098999 3.078 288.151062 2.903 296.175903 0.871 314.166779 6.343 316.182404 31.507999 342.16156 4.135 360.171875 8.967 END IONS BEGIN IONS TITLE=CCMSLIB00010135795 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135795 SCANS=6071 41.038586 1.602 42.033756 3.374 44.049393 35.381001 56.04932 12.505 57.057098 2.661 58.06496 6.561 67.054123 1.36 68.049339 1.768 70.064888 18.18 72.080505 70.128998 84.08049 46.188999 86.09613 13.965 98.096245 2.714 135.047638 8.705 136.055466 10.135 148.055466 2.73 154.065567 3.564 155.060181 1.746 156.06749 1.654 156.080566 1.871 161.050507 2.202 161.063507 1.486 162.071014 2.004 163.042435 2.988 163.066498 4.712 169.075958 4.402 172.055588 1.697 173.530945 1.597 174.058014 2.31 174.071854 3.017 175.066284 3.869 175.079788 1.733 176.050629 3.89 176.07428 12.505 177.058182 1.605 182.083572 2.091 183.091644 2.303 184.06311 5.314 187.066498 3.257 188.0504 2.466 189.045853 23.132 189.081879 7.123 190.053055 1.892 191.06134 3.903 197.070801 1.97 197.107117 1.707 201.06105 1.373 201.08194 1.448 202.065948 7.266 202.089966 2.076 203.061493 67.711998 203.097305 2.914 204.069244 56.612 205.077148 10.123 215.061447 3.918 216.06929 4.55 217.039993 2.502 217.077438 7.757 217.114212 3.58 225.101944 4.91 227.098526 3.145 229.077271 13.376 231.092941 17.087999 243.056992 3.347 243.092361 2.276 245.108429 100.0 245.13063 1.849 257.108765 6.363 258.068024 2.15 260.119934 1.458 285.127472 5.535 286.098846 12.478 314.167023 1.643 316.183105 2.009 360.170959 2.595 END IONS BEGIN IONS TITLE=CCMSLIB00010135796 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=MCE-DRUG NAME=Enrofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010135796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135796 SCANS=6072 40.017967 2.215 173.52034 1.344 245.108749 5.689 314.166107 1.162 316.18222 93.157997 342.161591 1.688 360.171722 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135797 PEPMASS=461.138 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=MCE-DRUG NAME=(R)-Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m0/s1 INCHIAUX=IMOZEMNVLZVGJZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135797 SCANS=6073 43.01791 0.438 44.524853 0.206 50.01516 0.215 51.022953 6.851 53.038597 1.828 55.01786 3.818 63.022903 0.443 65.038567 0.452 77.038528 12.148 78.046387 0.291 79.054184 14.284 81.033447 0.424 89.038544 0.197 91.041603 0.128 91.054207 1.693 93.06987 0.752 95.049103 13.375 103.054176 1.211 105.044693 2.177 107.044777 0.128 107.049103 30.736 107.052765 0.357 117.04467 0.579 118.052544 0.312 121.064789 0.666 135.037979 0.368 135.044022 61.715 135.046356 1.035 135.049728 0.514 135.055267 0.305 144.068222 0.126 145.039642 0.887 149.059845 0.799 149.714218 0.471 149.716187 0.654 150.06041 0.45 150.067535 55.563 150.074615 0.383 150.07666 0.148 163.050247 2.1 163.075409 0.489 173.034744 0.399 173.521317 0.158 173.524384 0.487 173.529755 0.398 178.062805 0.358 178.089813 0.543 178.098938 100.0 178.108261 0.687 178.113297 0.174 178.120941 0.134 178.135773 0.396 188.058197 1.437 189.066116 0.662 205.061096 0.861 257.084381 27.337 267.043823 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010135798 PEPMASS=461.138 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=MCE-DRUG NAME=(R)-Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m0/s1 INCHIAUX=IMOZEMNVLZVGJZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135798 SCANS=6074 79.054001 0.711 95.048927 0.862 107.049011 3.434 135.043976 23.785 145.039642 0.719 149.060043 0.734 150.067474 58.631001 163.050354 1.802 163.075333 0.583 173.034698 0.552 173.526215 0.91 173.529755 0.75 178.062805 0.676 178.098953 100.0 178.135773 0.746 188.058258 2.71 189.066193 1.247 205.061096 1.623 257.084381 51.532001 267.043915 1.314 END IONS BEGIN IONS TITLE=CCMSLIB00010135799 PEPMASS=461.138 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=MCE-DRUG NAME=(R)-Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m0/s1 INCHIAUX=IMOZEMNVLZVGJZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135799 SCANS=6075 79.054001 1.213 95.048927 1.471 107.049011 5.857 135.043976 40.567001 145.039642 1.226 149.060043 1.252 150.067474 100.0 163.050278 3.073 163.075333 0.995 173.034698 0.942 173.529755 1.28 178.098969 84.889 188.058258 4.622 189.066193 2.127 END IONS BEGIN IONS TITLE=CCMSLIB00010135800 PEPMASS=461.138 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=MCE-DRUG NAME=(R)-Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m0/s1 INCHIAUX=IMOZEMNVLZVGJZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135800 SCANS=6076 163.050461 1.487 173.526215 1.411 178.098923 100.0 205.060883 2.516 257.084351 79.892998 267.043579 1.686 END IONS BEGIN IONS TITLE=CCMSLIB00010135801 PEPMASS=461.138 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=MCE-DRUG NAME=(R)-Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m0/s1 INCHIAUX=IMOZEMNVLZVGJZ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135801 SCANS=6077 150.067551 0.931 163.050385 1.549 178.062805 0.676 178.098969 100.0 178.135773 0.746 205.061478 0.939 257.084473 29.827999 267.04422 1.314 END IONS BEGIN IONS TITLE=CCMSLIB00010135807 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135807 SCANS=6083 42.033913 1.727 44.01688 0.979 44.019367 0.61 50.015163 0.704 51.022984 11.058 52.030823 0.153 53.038609 0.247 54.046436 0.245 55.01791 0.527 57.013535 23.542 59.029182 6.093 60.024437 0.308 62.015129 0.421 63.022934 15.003 64.018188 1.158 64.030754 0.432 65.038582 9.087 66.033768 0.145 69.013474 0.245 70.021324 0.716 71.029152 4.285 73.0448 0.32 75.010353 0.705 75.022926 0.378 76.018173 2.82 77.038528 0.378 78.033783 0.522 78.046364 0.594 79.041618 0.378 79.054283 0.151 80.049461 1.841 81.033493 0.307 82.028725 0.777 83.029137 44.544998 83.031395 0.695 84.024399 0.748 84.036972 1.638 85.032188 0.352 85.0448 2.135 89.038551 0.186 90.033836 5.631 91.041702 0.194 91.05423 0.222 92.049469 1.614 95.04908 1.398 96.024399 2.212 96.04438 0.541 97.032249 1.352 98.03978 0.651 104.049438 4.057 105.044693 1.137 105.057281 0.735 106.028763 0.778 108.044395 4.289 108.068085 0.15 110.040047 15.723 110.04245 0.157 110.05999 0.939 111.047882 5.864 112.051132 0.192 112.053406 0.137 112.055649 54.712002 112.059082 0.676 112.061539 0.178 112.064148 0.425 112.069008 0.315 113.027229 0.136 114.034958 7.2 117.044731 0.278 117.05735 0.253 118.052567 0.392 118.065132 0.134 123.035316 0.706 123.047714 0.578 124.039345 0.869 125.050842 6.49 126.034729 1.769 128.044983 0.73 128.050583 100.0 128.052917 1.853 128.055649 0.827 128.057922 0.359 128.060379 0.605 128.066986 0.376 130.054977 0.187 131.060333 9.512 132.068115 14.424 132.070786 0.265 133.075928 4.532 135.055298 0.189 139.066711 0.329 140.044312 0.171 140.050537 69.085999 140.053146 0.465 140.055954 0.281 140.060852 1.139 141.045654 0.963 143.060547 0.155 144.068085 0.895 145.075943 4.613 146.083801 0.356 147.091568 0.338 149.712708 0.274 149.715164 0.621 149.718597 0.421 163.066467 0.19 168.068314 0.167 169.07605 0.232 173.519409 0.381 173.521454 0.197 173.524384 0.46 173.531494 0.308 180.055771 0.211 181.076126 0.301 182.083817 0.165 183.091782 0.244 191.060547 0.21 193.063553 0.708 193.075897 0.213 194.071396 1.225 195.079163 1.284 207.079208 0.318 208.087067 3.05 209.094788 0.162 210.102722 0.565 218.071518 0.233 221.082626 0.229 228.093292 0.946 229.101196 0.609 234.090118 0.16 235.098053 2.484 236.106049 1.033 238.077667 0.301 241.088852 0.298 241.100937 1.164 248.06427 0.286 251.129044 0.351 255.104294 6.916 256.112183 14.848 264.094543 13.032 269.120117 0.528 271.136078 1.544 272.119659 1.335 396.163818 44.911999 396.285461 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010135808 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135808 SCANS=6084 44.01688 1.417 44.019367 0.883 83.028862 1.712 90.033852 0.451 98.039635 0.942 110.039825 3.085 110.059685 0.52 111.047791 0.429 112.055458 33.493999 112.064148 0.615 112.069008 0.456 114.034454 0.883 123.047714 0.836 125.050758 9.394 126.034729 2.561 128.050385 51.094002 128.060379 0.876 128.066986 0.545 131.060196 3.356 132.067963 13.166 133.075851 6.559 140.050476 100.0 140.060852 1.649 141.045517 1.394 144.067963 1.295 145.075897 6.678 147.091476 0.49 173.519409 0.551 173.531494 0.446 229.101318 0.552 235.098175 1.975 236.106155 1.495 241.100937 1.685 248.06427 0.414 251.129044 0.508 255.104477 7.606 256.112213 21.492001 264.094666 18.864 269.120117 0.764 271.136078 2.235 272.119659 1.933 396.163818 65.008003 396.285461 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010135809 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135809 SCANS=6085 83.028862 2.652 90.033852 0.698 98.039635 1.46 110.039764 4.779 110.059685 0.806 111.047791 0.665 112.055382 51.889 112.064148 0.953 112.069008 0.706 114.034454 1.368 123.047714 1.295 125.050659 14.554 126.034645 3.967 128.050323 79.155998 128.060379 1.358 128.066986 0.844 131.060165 5.199 132.067963 20.398001 133.075775 9.466 140.0504 100.0 140.061295 1.185 141.045532 2.16 144.067963 2.007 145.075867 10.345 147.091522 0.624 229.101318 0.855 235.098175 3.06 236.10614 2.317 241.101028 2.611 248.06427 0.641 251.128784 0.66 255.104477 11.784 256.112244 24.278 264.094421 1.551 271.136597 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010135810 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135810 SCANS=6086 44.01688 2.179 44.019367 1.358 125.05101 0.662 140.050812 3.572 173.519409 0.848 256.113861 0.619 264.094849 9.634 271.137512 0.596 396.163849 100.0 396.285461 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010135811 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135811 SCANS=6087 110.039986 1.072 112.055595 17.475 125.050865 7.995 126.034828 2.325 128.050537 18.384001 131.06041 0.438 132.068024 1.726 133.075912 6.559 140.050522 100.0 140.060638 1.649 141.045471 0.611 145.075958 3.601 147.091446 0.49 173.531494 0.446 236.106171 0.693 241.100662 0.55 251.129257 0.508 255.104477 3.199 256.112183 21.492001 264.094604 18.864 269.120117 0.764 271.135712 2.235 272.119659 1.933 396.163422 7.193 END IONS BEGIN IONS TITLE=CCMSLIB00010135812 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135812 SCANS=6088 83.028862 2.652 90.033852 0.698 98.039635 1.46 110.03978 4.779 110.059685 0.806 111.047791 0.665 112.055367 51.889 112.064148 0.953 112.069008 0.706 114.034454 1.368 123.047714 1.295 125.050644 14.554 126.034645 3.967 128.050308 79.155998 128.060379 1.358 128.066986 0.844 131.060165 5.199 132.067947 20.398001 133.075775 9.466 140.050385 100.0 140.061295 1.185 141.045532 2.16 144.067963 2.007 145.075851 10.345 147.091522 0.624 229.101318 0.855 235.098175 3.06 236.10614 2.317 241.101028 2.611 248.06427 0.641 251.128784 0.66 255.104477 11.784 256.112244 24.278 264.094421 1.551 271.136597 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010135813 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135813 SCANS=6089 44.01688 2.179 44.019367 1.358 125.05101 0.662 140.050812 3.572 173.520081 0.831 256.113861 0.619 264.09494 9.634 271.137512 0.596 396.16394 100.0 396.285461 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010135814 PEPMASS=396.163 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=MCE-DRUG NAME=1303420-67-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CNc2nc(F)c(Cc3c[nH]c4c3cc(C)cn4)cc2)cc(F)cn1 INCHI=InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) INCHIAUX=NSMOZFXKTHCPTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135814 SCANS=6090 110.039986 1.072 112.055595 17.475 125.05085 7.995 126.034828 2.325 128.050537 18.384001 131.06041 0.438 132.068024 1.726 133.075928 6.559 140.050522 100.0 140.060638 1.649 141.045471 0.611 145.075928 3.601 147.091446 0.49 236.106171 0.693 241.100662 0.55 251.129257 0.508 255.104263 3.199 256.112152 21.492001 264.094574 18.864 269.120117 0.764 271.135712 2.235 272.119659 1.933 396.16333 7.193 END IONS BEGIN IONS TITLE=CCMSLIB00010135815 PEPMASS=460.114 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=MCE-DRUG NAME=Mivebresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135815 SCANS=6091 42.033909 0.575 54.033859 0.768 55.017838 0.328 58.028763 0.405 63.022911 0.718 79.041656 0.671 80.013062 0.808 80.049461 0.564 83.029114 0.435 87.022896 0.369 89.038551 0.383 92.0494 0.313 93.020905 0.413 94.028725 0.662 94.065117 0.556 95.049171 0.264 102.046417 0.291 103.054184 0.496 104.049438 0.717 105.044846 0.276 105.057304 0.55 106.065063 0.254 107.036545 0.411 108.04438 0.273 113.038589 0.689 114.033806 0.368 115.05423 2.956 116.049515 0.557 117.057304 2.085 118.065125 0.586 119.060379 0.545 120.044456 0.344 128.050293 1.133 129.057236 0.374 129.069901 0.428 130.06514 2.643 131.06041 0.83 132.044205 0.276 133.052246 1.397 134.060043 0.605 139.05426 0.832 140.049622 4.688 141.057281 0.441 142.052567 0.599 142.065186 3.209 143.060379 0.72 144.055542 0.27 144.08075 0.443 145.064728 0.427 145.076096 1.471 146.06012 0.33 146.083847 2.144 147.055313 1.29 148.063156 1.626 149.683029 0.277 149.705627 1.331 149.707657 0.347 149.709915 0.381 149.713837 1.496 149.715576 1.021 149.717667 1.787 149.721008 0.497 149.725418 0.436 149.729172 0.811 149.751602 0.275 153.057312 0.349 154.065125 3.66 155.06041 1.424 155.072861 0.287 156.044434 0.282 156.068222 2.828 156.080597 0.305 157.05217 0.26 157.076065 2.825 158.047577 0.507 158.060028 1.025 158.083984 0.266 159.055374 0.623 164.049393 0.283 166.05275 0.785 166.065247 0.671 167.060532 2.802 168.044525 3.066 168.068283 1.469 169.076157 3.297 170.060196 2.524 170.083847 0.407 171.055374 1.189 171.091827 0.929 172.06311 0.28 173.071198 1.732 173.523026 1.011 173.525787 1.206 174.07901 0.859 179.060394 0.404 180.068222 0.381 181.076202 2.158 182.060181 0.712 182.071472 0.805 182.084045 2.734 183.055496 0.646 183.067947 0.328 183.079269 1.611 183.091888 1.301 184.063278 2.913 184.075943 0.319 184.08728 0.296 185.058578 0.272 185.071075 11.588 186.055115 0.707 186.078674 0.288 192.068329 0.383 193.063675 0.439 193.076157 2.565 194.047714 0.654 194.071457 0.695 194.084076 0.722 195.05542 2.915 196.039551 0.318 196.087067 0.43 197.071182 4.529 198.078903 0.746 198.102829 0.83 199.086746 2.221 208.087189 1.341 209.071243 3.135 209.095093 0.391 210.066452 3.414 210.078857 0.476 210.102859 0.34 211.050507 0.284 211.07428 1.191 212.058365 1.429 213.066071 5.009 214.073776 0.285 221.058502 0.288 222.066315 0.476 223.050476 2.634 224.082123 1.207 225.066177 0.527 225.090042 0.264 226.073807 0.508 226.097748 4.661 227.081833 1.212 236.082108 0.757 237.066254 1.005 237.08992 0.809 238.061356 1.7 238.073929 1.257 239.069168 8.493 241.061005 2.158 253.084824 0.871 254.07695 0.577 254.092575 100.0 254.10054 0.285 254.108383 0.663 367.112549 15.508 460.113495 10.779 460.187805 0.524 END IONS BEGIN IONS TITLE=CCMSLIB00010135816 PEPMASS=460.114 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=MCE-DRUG NAME=Mivebresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135816 SCANS=6092 140.050446 1.356 173.524307 1.326 173.526367 1.626 185.070679 1.083 197.072037 0.739 213.065598 1.537 226.097763 1.96 239.068771 0.752 254.092636 100.0 367.11261 20.913 460.113495 14.535 460.187805 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010135817 PEPMASS=460.114 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=MCE-DRUG NAME=Mivebresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135817 SCANS=6093 140.050278 1.077 185.070679 1.083 197.072037 0.739 213.065598 1.537 226.097763 1.96 239.068771 0.752 254.092636 100.0 367.113434 1.332 END IONS BEGIN IONS TITLE=CCMSLIB00010135818 PEPMASS=460.114 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=MCE-DRUG NAME=Mivebresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135818 SCANS=6094 173.526367 11.19 367.111938 9.914 460.113495 100.0 460.187805 4.86 END IONS BEGIN IONS TITLE=CCMSLIB00010135819 PEPMASS=460.114 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=MCE-DRUG NAME=Mivebresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135819 SCANS=6095 140.050583 2.082 173.524307 2.035 254.092621 100.0 367.11261 32.111 END IONS BEGIN IONS TITLE=CCMSLIB00010135820 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135820 SCANS=6096 42.033825 0.97 44.049454 1.962 56.0494 1.696 57.057198 1.4 58.474785 0.286 58.478569 0.364 70.064957 4.556 72.080528 100.0 72.085289 1.731 72.087685 1.772 72.08989 0.965 72.092888 0.475 173.516342 0.204 173.526184 0.244 173.530838 0.212 367.16922 0.155 379.167267 0.187 380.189209 0.26 395.2005 0.219 411.195496 0.58 423.195374 0.177 481.236267 0.153 526.29248 16.451 END IONS BEGIN IONS TITLE=CCMSLIB00010135821 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135821 SCANS=6097 42.033825 0.97 44.049454 1.962 56.0494 1.696 57.057198 1.4 70.064964 4.556 72.080605 100.0 72.085403 1.731 72.087822 1.772 72.089897 0.965 72.092888 0.475 173.526184 0.244 367.16922 0.155 379.167267 0.187 380.189209 0.26 395.2005 0.219 411.195496 0.58 423.195374 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010135822 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135822 SCANS=6098 58.474785 1.736 58.478569 2.211 72.080406 72.157997 72.08522 2.346 72.087517 1.66 173.516342 1.239 526.292542 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135823 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135823 SCANS=6099 70.064743 0.436 72.080368 100.0 72.085152 3.154 72.087471 2.379 72.089882 0.937 173.530838 0.533 481.236267 0.386 526.292297 19.473 END IONS BEGIN IONS TITLE=CCMSLIB00010135824 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=GAZGHCHCYRSPIV-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135824 SCANS=6100 40.018261 0.276 41.02607 3.002 42.033867 1.175 44.049503 2.123 45.033524 0.341 54.033787 0.585 55.041439 0.561 56.049469 24.587999 62.018326 0.453 67.028915 0.343 70.065033 10.04 71.072891 0.206 72.080666 4.113 79.020981 0.499 81.044647 0.388 82.065041 0.173 83.02372 0.451 84.080521 1.322 85.0522 0.181 86.059784 0.67 95.060196 1.267 96.06813 0.686 97.075996 0.206 98.059929 3.812 98.09626 0.76 100.066879 0.34 100.070663 0.238 100.075539 100.0 100.078636 1.042 100.08242 1.862 100.087181 1.151 100.090775 0.984 100.095207 0.392 125.070801 1.416 126.091194 2.667 130.086136 1.008 142.086105 2.202 144.101776 40.168999 144.108566 0.338 144.113052 0.531 144.12796 0.383 149.714905 0.394 149.717972 0.291 224.139542 2.422 232.025192 0.41 271.140442 27.372 END IONS BEGIN IONS TITLE=CCMSLIB00010135825 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole (R enantiomer) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=GAZGHCHCYRSPIV-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135825 SCANS=6101 42.033802 0.962 44.049381 0.623 54.033669 0.368 55.041439 0.561 56.049343 5.355 62.018326 0.453 67.028915 0.343 70.064911 7.105 72.080536 2.644 79.020981 0.499 83.02372 0.451 84.080521 1.322 86.059784 0.67 95.060143 1.267 96.068146 0.686 98.059792 3.812 98.096191 0.76 100.066879 0.34 100.075417 100.0 100.08252 1.862 100.087181 1.151 100.090775 0.984 100.095207 0.392 125.070717 1.416 126.09111 2.602 130.086136 1.008 142.086075 2.202 144.101669 40.168999 144.113052 0.531 144.12796 0.383 224.139542 2.422 232.025192 0.41 271.140442 27.372 END IONS BEGIN IONS TITLE=CCMSLIB00010135826 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole (R enantiomer) (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=GAZGHCHCYRSPIV-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135826 SCANS=6102 42.033802 0.962 44.049381 0.623 54.033669 0.368 55.041439 0.561 56.049343 5.355 62.018341 0.453 67.028915 0.343 70.064911 7.105 72.080536 2.644 79.021103 0.358 83.02372 0.451 84.080544 0.964 86.059784 0.67 95.060143 1.267 96.068039 0.686 98.059868 1.811 98.096191 0.76 100.066811 0.306 100.075447 100.0 100.08239 1.862 100.087288 0.968 100.090797 0.984 125.070877 0.549 126.091171 2.277 130.086105 1.008 144.101883 2.656 END IONS BEGIN IONS TITLE=CCMSLIB00010135827 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole (R enantiomer) (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=GAZGHCHCYRSPIV-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135827 SCANS=6103 56.049347 0.383 62.018307 0.386 70.064857 0.343 79.021103 0.502 84.08062 1.331 96.068253 0.64 98.059853 3.836 100.06694 0.342 100.075462 100.0 100.082458 1.708 100.087173 1.158 100.090744 0.916 100.095207 0.394 125.070923 1.047 126.09124 2.618 130.086258 0.861 142.086258 1.66 144.101883 27.587999 224.139938 1.011 271.140839 3.975 END IONS BEGIN IONS TITLE=CCMSLIB00010135828 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole (R enantiomer) (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=GAZGHCHCYRSPIV-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135828 SCANS=6104 79.020737 0.847 84.080383 2.16 98.059624 4.033 100.075256 100.0 100.082886 1.866 100.087067 1.661 125.070503 2.788 126.090881 3.942 130.085983 0.842 142.085938 4.336 144.101517 79.106003 144.113052 1.046 144.12796 0.754 224.139374 4.769 232.025192 0.807 271.140381 53.903999 END IONS BEGIN IONS TITLE=CCMSLIB00010135829 PEPMASS=349.183 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=MCE-DRUG NAME=EFINACONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 INCHIAUX=NFEZZTICAUWDHU-RDTXWAMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135829 SCANS=6105 41.02607 0.227 41.038624 1.538 41.262871 0.274 42.033863 10.315 43.01786 1.669 44.049507 1.326 50.015137 0.48 51.004089 0.271 51.022945 2.138 53.038586 3.247 55.054214 2.407 56.049458 7.822 57.013496 1.282 61.007267 0.223 62.015068 0.687 63.022903 1.739 65.038536 1.493 66.046341 0.494 67.054138 5.577 68.049355 0.791 69.069756 2.704 70.021294 0.237 70.028725 0.293 70.039864 6.86 70.06501 0.676 71.085518 0.29 72.044319 1.058 74.01503 2.439 75.003998 0.33 75.022873 7.977 77.002136 0.273 77.038513 1.153 79.054138 5.337 80.0494 0.411 80.062004 0.173 81.013451 0.768 81.05719 0.524 81.069778 2.387 82.06501 3.602 83.029083 1.071 84.055534 0.589 84.080757 0.312 86.01506 0.294 87.02285 0.708 88.030685 0.201 89.038513 2.117 91.054031 0.511 93.069763 0.782 94.021278 0.889 94.065048 0.882 95.029083 0.292 95.049072 1.301 95.072868 0.669 95.085426 2.521 96.080666 6.288 97.007256 0.285 98.01503 8.631 98.096352 16.482 98.106941 0.292 99.022865 12.977 101.019684 0.972 105.013435 0.258 105.044609 0.328 107.029091 1.196 108.080727 0.677 109.044731 1.475 109.088676 0.337 110.096344 41.188999 110.09845 0.63 110.10067 0.35 111.022873 0.179 113.039459 0.458 114.027473 0.617 114.046356 0.437 115.054161 14.973 117.013489 0.183 118.02121 0.386 119.999489 0.277 120.036964 0.506 121.007179 0.542 121.044624 1.996 122.015038 2.207 122.096413 1.989 123.022873 0.837 123.035271 0.416 124.030655 0.298 124.075706 2.13 124.11203 61.91 124.114059 0.789 124.117378 0.564 124.11969 0.632 125.019646 0.349 125.038513 12.176 126.046379 0.337 126.127785 0.429 127.035294 23.450001 129.033417 0.191 129.044769 0.184 131.029144 0.32 133.044754 4.24 135.06044 2.451 138.027527 1.942 138.091278 0.822 139.035492 0.552 139.099274 9.303 139.111649 0.343 140.043106 0.311 140.106995 1.825 141.01474 2.018 141.025909 0.324 141.037903 0.298 141.051056 17.198999 143.029099 1.339 143.049103 2.886 144.036942 5.407 145.044754 9.032 146.040054 0.2 146.052582 1.344 147.035233 0.337 147.060593 1.132 148.03183 0.29 149.063446 0.188 149.716064 0.662 149.718231 0.198 150.046295 0.402 151.035324 0.659 153.044678 1.878 153.051025 5.156 154.058929 1.262 155.066666 6.706 157.044662 0.395 161.039536 0.276 161.059784 0.439 163.035339 0.925 163.055344 15.078 164.035065 0.279 164.043198 41.202999 164.087097 0.431 165.040375 0.201 165.042816 0.637 165.046799 0.2 165.051086 100.0 165.05925 0.765 165.069946 0.662 166.046341 0.892 167.030396 0.849 167.054153 0.394 167.066864 6.445 168.037827 0.975 168.061813 0.223 169.069809 0.909 170.052704 1.349 170.077682 0.461 173.051056 17.114 173.522049 0.389 173.525238 0.702 173.531555 0.356 175.035431 0.35 180.062195 1.017 181.045166 0.184 182.077835 0.855 183.052063 0.287 183.061691 50.078999 184.055771 0.476 184.093338 3.171 185.063583 0.509 186.071396 0.189 188.043137 0.303 191.041672 0.311 191.066803 0.294 194.077866 2.867 205.082565 0.295 212.064743 0.347 212.088486 10.915 224.064316 0.439 230.133957 0.496 233.114197 0.362 234.084076 3.66 234.109589 4.173 242.134262 0.967 247.116821 0.3 248.125473 0.7 249.132706 4.623 249.160492 0.332 252.094757 4.825 252.155899 0.369 262.140533 13.685 280.151459 27.606001 281.121674 2.22 293.121307 0.54 331.17334 4.029 349.144043 0.922 349.184082 59.577 END IONS BEGIN IONS TITLE=CCMSLIB00010135830 PEPMASS=349.183 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=MCE-DRUG NAME=EFINACONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 INCHIAUX=NFEZZTICAUWDHU-RDTXWAMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135830 SCANS=6106 42.033821 8.43 43.017841 2.528 44.0495 2.008 55.054192 1.628 56.049431 11.848 67.054001 2.356 68.049286 1.199 69.069717 4.095 70.028725 0.444 70.039864 10.391 70.06498 1.023 71.085594 0.439 72.044319 1.602 79.054039 3.254 81.057152 0.794 81.069763 3.616 82.064987 5.456 84.055534 0.893 84.080757 0.472 91.053894 0.774 93.069679 0.791 94.065033 1.336 95.07283 1.014 95.085396 3.818 96.08065 9.525 98.096321 24.965 98.106941 0.442 108.080734 1.025 109.088791 0.51 110.096352 42.332001 115.0541 4.343 121.044624 3.023 122.096413 3.013 124.075722 3.226 124.112038 66.341003 124.11969 0.957 126.127785 0.65 127.035286 35.521 133.044754 1.646 135.06044 3.712 138.091278 1.245 139.035492 0.837 139.099274 14.092 139.111649 0.519 140.106995 2.765 141.014801 3.057 141.037903 0.451 141.051056 26.052 145.044769 3.518 147.060593 1.715 153.051056 7.811 154.058929 1.911 155.066696 10.158 163.05545 12.672 164.043259 10.642 165.051132 100.0 167.066864 9.763 168.038147 1.478 170.077682 0.699 173.051147 14.172 173.525589 0.869 173.531555 0.539 180.062195 1.541 182.078049 1.096 183.061905 48.159 184.093445 4.445 191.066803 0.445 194.077866 4.342 205.082565 0.447 212.064743 0.525 212.088486 16.534 224.064316 0.665 230.133957 0.751 233.114197 0.548 234.084076 5.544 234.109589 6.321 242.134262 1.465 247.116821 0.454 248.125473 1.06 249.132706 7.003 249.160492 0.503 252.094757 7.309 252.155899 0.559 262.140533 20.729 280.151459 41.816002 281.121674 3.362 293.121307 0.818 331.17334 6.103 349.144043 1.397 349.184082 90.244003 END IONS BEGIN IONS TITLE=CCMSLIB00010135831 PEPMASS=349.183 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=MCE-DRUG NAME=EFINACONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 INCHIAUX=NFEZZTICAUWDHU-RDTXWAMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135831 SCANS=6107 42.03376 8.43 43.017776 2.528 44.049408 2.008 55.054096 1.628 56.049335 11.848 67.053978 2.356 68.049286 1.199 69.069649 4.095 70.039757 9.64 70.064896 1.023 72.044235 1.403 79.053963 3.254 81.057152 0.794 81.069672 3.616 82.06488 5.456 84.055428 0.625 91.053894 0.774 93.069679 0.791 94.06485 1.336 95.072784 1.014 95.085327 3.818 96.080521 9.525 98.096207 11.566 108.080513 1.025 110.096207 42.332001 115.054108 4.343 121.044624 3.023 122.096344 3.013 124.075623 3.226 124.111893 61.27 124.11969 0.957 127.03521 35.521 133.044754 1.646 135.060303 3.712 138.09137 1.245 139.035492 0.837 139.099152 7.123 140.106827 0.847 141.014664 3.057 141.050934 26.052 145.044769 3.518 147.060562 1.715 153.050949 7.811 154.058746 1.856 155.066559 10.038 163.05542 12.672 164.043243 10.642 165.051041 100.0 167.066742 9.039 168.038147 1.478 173.051117 14.172 173.526016 0.869 180.062164 1.541 182.078049 1.096 183.061859 14.015 184.093277 1.969 194.077957 1.24 212.088379 1.976 230.134476 0.644 234.084335 1.367 234.109604 6.321 248.125397 1.06 249.133087 0.749 262.140686 2.579 END IONS BEGIN IONS TITLE=CCMSLIB00010135832 PEPMASS=349.183 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=MCE-DRUG NAME=EFINACONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 INCHIAUX=NFEZZTICAUWDHU-RDTXWAMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135832 SCANS=6108 70.03968 1.777 96.080399 0.729 98.096138 15.471 110.096184 2.36 124.111855 11.462 165.05098 2.185 173.525085 0.811 183.061737 12.429 194.077805 1.621 212.088303 3.713 234.084183 3.456 249.132828 1.415 252.094727 8.099 262.140533 22.969999 280.151489 46.335999 281.121674 3.726 293.121307 0.907 331.173523 6.763 349.144043 1.548 349.184082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135833 PEPMASS=349.183 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=MCE-DRUG NAME=EFINACONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 INCHIAUX=NFEZZTICAUWDHU-RDTXWAMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135833 SCANS=6109 42.033947 4.81 43.017937 2.0 44.049595 2.385 55.054344 1.196 56.049564 10.392 67.054123 0.547 69.06987 2.245 70.028725 0.537 70.039993 12.557 70.065102 0.806 71.085594 0.53 72.044388 1.936 79.054314 1.108 81.070023 1.483 82.065193 3.506 84.055603 1.079 84.080757 0.571 94.0653 1.116 95.072906 0.843 95.085701 0.992 96.080811 11.178 98.096481 30.167999 98.106941 0.534 108.081001 1.011 109.088791 0.616 110.096504 50.306 115.05407 0.654 122.096512 2.607 124.075897 2.181 124.112198 80.167 126.127785 0.786 127.035492 15.014 135.060822 1.518 138.091141 0.946 139.099335 17.028 139.111649 0.627 140.107056 3.341 141.015106 1.575 141.037903 0.545 141.051208 25.57 145.044739 0.977 147.060669 1.008 153.051224 5.666 154.059097 2.309 155.066818 12.275 163.055573 2.75 164.043335 2.357 165.051254 100.0 167.066971 11.797 170.077682 0.845 173.051285 2.855 173.531555 0.651 180.062241 1.569 182.078064 1.098 183.061966 58.195999 184.093521 5.371 191.066803 0.538 194.077866 5.247 205.082565 0.54 212.064743 0.634 212.088531 19.98 224.064316 0.804 230.133514 0.908 233.114197 0.662 234.083939 6.699 234.109573 6.448 242.134262 1.77 247.116821 0.549 248.125549 1.07 249.132645 8.462 249.160492 0.608 252.094803 3.86 252.155899 0.676 262.140533 20.57 280.151367 16.049999 331.171692 0.822 349.183899 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010135834 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135834 SCANS=6110 41.566765 1.242 41.569016 1.566 50.015129 1.596 51.022942 14.176 52.018169 1.031 52.030754 0.729 53.002205 0.67 53.038578 27.610001 55.017868 0.789 61.010448 1.135 62.015079 0.664 63.022892 10.733 64.018143 1.583 64.030716 2.92 65.038521 68.179001 68.013046 4.587 74.015038 4.227 75.022865 19.448 76.018112 4.959 76.030701 2.849 77.038506 4.397 78.033722 0.666 78.046257 2.781 80.049294 14.29 81.033432 66.228996 81.036278 0.662 86.015022 0.698 87.022881 4.668 88.018105 0.548 88.030724 0.428 89.038513 5.115 90.033653 5.283 91.041595 4.5 91.054138 0.881 92.025597 1.84 92.049355 22.82 93.03347 1.842 93.057236 1.344 94.028496 0.764 95.049049 3.537 98.015053 3.347 99.022873 1.527 100.030655 0.944 101.038422 0.486 102.03376 8.466 102.046341 4.822 103.017792 1.527 105.044609 0.555 107.049019 1.698 108.044289 100.0 108.048187 0.83 109.007217 0.732 109.052231 0.505 110.01506 0.927 110.059998 0.603 111.022888 1.288 111.043945 2.119 113.038506 5.288 114.033752 1.415 115.054153 3.113 118.028511 6.496 118.052521 1.026 119.012764 0.643 119.036385 3.361 119.049072 0.56 119.060387 0.905 120.044304 75.024002 120.046387 0.714 121.028236 3.905 121.039528 1.148 122.015106 1.351 123.022881 0.716 124.030739 0.514 124.05204 1.047 125.038544 1.027 126.046341 8.328 127.054199 3.608 128.049438 1.273 128.061966 14.226 129.044647 0.514 129.069656 3.807 130.039902 13.28 130.065216 0.537 135.055344 0.739 136.039139 25.562 137.038574 3.263 137.046921 3.167 138.046417 1.093 139.038879 2.026 139.054214 20.179001 140.049454 14.509 140.061966 0.505 141.057373 0.559 141.06987 0.719 143.072998 0.403 145.064789 1.173 148.039154 1.435 149.0345 2.593 149.695435 0.438 149.702606 0.531 149.707153 0.849 149.710098 0.938 149.715637 2.021 149.717911 1.083 149.724274 0.844 151.054153 0.543 152.061478 1.092 153.069687 4.485 154.049652 2.495 154.064865 1.983 154.077713 1.429 155.08551 1.517 156.080536 5.157 165.069809 3.133 166.065094 7.696 167.072891 4.044 168.067978 1.126 168.081131 0.92 169.064651 0.474 173.520386 1.212 173.522293 0.957 173.524872 1.274 173.528564 1.055 181.064697 6.684 181.076111 2.417 181.079025 1.38 182.060104 1.626 182.083862 8.379 183.06813 1.938 183.091736 9.648 184.075699 10.029 192.068268 1.68 193.076141 1.212 194.060089 1.99 196.075668 3.275 207.067505 0.766 209.070999 6.993 210.056778 0.87 210.078964 3.947 211.062927 11.103 211.086807 7.597 212.070969 1.7 222.055054 2.234 224.070755 1.347 225.078934 2.469 227.082123 2.562 228.065201 0.892 237.066177 4.251 239.057816 15.62 239.085983 0.402 240.065598 69.57 240.079971 0.696 240.093201 0.863 241.088577 0.596 255.076691 4.706 331.108521 1.538 346.119324 4.692 374.113647 80.291 END IONS BEGIN IONS TITLE=CCMSLIB00010135835 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135835 SCANS=6111 41.566765 1.547 41.569016 1.951 53.03833 4.174 61.010448 1.413 63.022778 1.088 65.038292 13.54 78.046051 2.434 80.049141 17.797001 81.033127 4.457 90.033478 5.72 92.049141 14.544 94.028496 0.952 95.048805 2.003 107.048912 1.403 108.044067 53.533001 111.043839 1.377 115.05394 1.473 118.028465 8.091 118.052521 1.278 119.036201 4.186 120.044128 26.790001 121.027824 1.705 124.05204 1.303 128.061432 1.257 129.069626 4.741 136.039062 31.836 137.04686 3.944 139.054153 0.945 148.039047 1.652 149.034531 1.188 152.061478 1.36 153.069687 5.586 154.049652 3.108 154.064743 2.47 154.077713 1.779 155.08551 1.89 156.080505 6.423 165.069809 3.903 166.064987 9.586 167.072769 5.037 168.067719 1.402 168.081451 1.145 173.519577 1.509 173.525192 1.587 173.528564 1.313 181.064697 8.325 181.079025 1.719 182.060196 2.025 182.083847 10.436 183.068268 2.414 183.091751 12.016 184.075699 12.49 192.068314 2.093 193.076141 1.509 194.060165 2.479 196.075653 4.079 207.067505 0.954 209.070999 8.71 210.056778 1.084 210.078964 4.916 211.063095 2.477 211.086807 9.461 212.070969 2.117 224.070755 1.678 225.078934 3.075 227.082123 3.19 228.065201 1.111 237.066177 5.295 239.058151 5.426 240.065887 20.190001 240.093201 1.075 255.076691 5.862 331.108521 1.915 346.119324 5.844 374.113647 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135836 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135836 SCANS=6112 53.03833 7.797 61.010448 2.64 63.022778 2.032 65.038292 25.292 78.046051 4.546 80.049141 33.245998 81.033127 8.326 90.033478 10.685 92.049141 27.169001 94.028496 1.778 95.048805 3.741 107.048912 2.622 108.044067 100.0 111.043839 2.572 115.05394 2.751 118.028465 15.114 118.052521 2.388 119.036201 7.819 120.044128 50.043999 121.027824 3.185 124.05204 2.435 128.061432 2.348 129.069626 8.857 136.039062 59.470001 137.04686 7.368 139.054153 1.765 148.039047 3.086 149.034531 2.22 152.061478 2.54 153.069687 10.434 154.049652 5.806 154.064743 4.614 154.077713 3.324 155.08551 3.53 156.080505 11.998 165.069809 7.29 166.064987 17.906 167.072769 9.409 168.067719 2.619 168.081451 2.14 173.519577 2.82 173.525192 2.964 173.528564 2.454 181.064697 15.552 181.079025 3.211 182.060196 3.782 182.083847 19.495001 183.068268 4.509 183.091751 22.445999 184.075699 23.332001 192.068314 3.909 193.076141 2.819 194.060165 4.631 196.075653 7.62 207.067505 1.782 209.070999 16.27 210.056778 2.025 210.078964 9.184 211.063095 4.628 211.086807 17.674 212.070969 3.954 224.070755 3.134 225.078934 5.744 227.082123 5.96 228.065201 2.076 237.066177 9.891 239.058151 10.136 240.065887 37.715 240.093201 2.007 255.076691 10.95 331.108521 3.578 346.119324 10.916 374.114594 26.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135837 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135837 SCANS=6113 41.566765 1.547 41.569016 1.951 374.113525 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135838 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135838 SCANS=6114 53.038292 8.173 65.038239 25.979 78.046036 4.765 80.04908 34.848999 81.033073 8.695 90.033363 10.772 92.049057 28.48 95.048706 3.623 107.04895 2.726 108.043983 100.0 111.043663 2.432 115.053604 2.464 118.028366 14.955 118.052521 2.503 119.036217 7.932 120.044022 52.457001 121.027611 2.544 124.05204 2.552 128.061401 2.461 129.069473 8.816 136.038925 62.339001 137.046738 7.723 148.039093 2.609 152.061508 2.663 153.06955 9.544 154.049469 5.547 154.064423 3.786 154.07782 3.294 155.085632 3.7 156.080399 12.577 165.069656 6.437 166.06485 18.379999 167.072647 8.276 168.067581 2.303 168.081177 2.243 173.525192 3.107 181.064545 14.393 181.078583 3.366 182.060089 3.965 182.083664 20.434999 183.068085 4.726 183.091553 23.528999 184.075546 24.458 192.068054 2.756 193.075897 2.955 194.060226 4.568 196.075653 7.988 209.070786 17.055 210.056808 2.122 210.078812 9.163 211.062683 4.851 211.086609 17.598 212.070724 3.933 224.070419 2.57 225.079178 6.021 227.081879 6.247 237.065826 9.781 239.057831 8.794 240.065674 37.067001 240.093201 2.104 255.076385 11.478 331.107666 3.751 346.118835 11.443 374.114197 27.563 END IONS BEGIN IONS TITLE=CCMSLIB00010135839 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135839 SCANS=6115 41.566765 1.547 41.569016 1.951 374.113556 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135840 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135840 SCANS=6116 42.033848 0.484 44.049381 0.693 56.049278 0.587 58.061218 0.654 58.06496 100.0 58.068619 2.208 58.07169 1.12 72.080528 1.999 149.712936 0.487 149.715897 1.184 149.71817 0.679 149.7258 0.25 173.516983 0.663 173.523605 1.042 173.526154 0.569 173.528 0.888 183.08017 0.577 228.138824 1.371 229.146683 2.009 237.987045 0.725 328.033875 0.879 555.165771 3.545 END IONS BEGIN IONS TITLE=CCMSLIB00010135841 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135841 SCANS=6117 42.033848 0.484 44.049381 0.693 56.049278 0.587 58.061218 0.654 58.064957 100.0 58.068619 2.208 58.07169 1.12 72.080528 1.999 173.516983 0.663 173.521652 0.892 173.524612 1.039 173.528214 0.888 183.08017 0.577 228.138824 1.371 229.146683 2.009 237.987045 0.725 328.033875 0.879 555.165771 3.545 END IONS BEGIN IONS TITLE=CCMSLIB00010135842 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135842 SCANS=6118 58.064949 100.0 58.068409 2.221 58.070053 2.028 58.071594 0.972 173.521652 1.393 228.13887 2.14 229.146927 1.318 555.165771 5.535 END IONS BEGIN IONS TITLE=CCMSLIB00010135843 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135843 SCANS=6119 42.033848 0.839 44.049381 1.201 56.049278 1.017 58.064972 100.0 58.069469 2.134 72.080528 3.465 173.528214 1.539 183.08017 1.0 237.987045 1.257 END IONS BEGIN IONS TITLE=CCMSLIB00010135844 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135844 SCANS=6120 58.064949 100.0 58.068394 2.457 58.070068 2.007 72.080482 1.429 173.516983 1.246 229.146591 1.924 END IONS BEGIN IONS TITLE=CCMSLIB00010135845 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135845 SCANS=6121 58.061218 0.654 58.06496 100.0 58.068409 2.208 58.071743 1.12 72.080605 0.447 173.524612 1.039 228.138763 1.2 229.146622 2.009 328.033875 0.879 555.165894 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010135846 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135846 SCANS=6122 42.033848 0.839 44.049381 1.201 56.049278 1.017 58.064972 100.0 58.068401 2.086 58.070129 2.134 72.080536 3.465 173.528214 1.539 183.08017 1.0 237.987045 1.257 END IONS BEGIN IONS TITLE=CCMSLIB00010135847 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135847 SCANS=6123 58.061218 0.654 58.06496 100.0 58.068413 2.208 58.070122 2.151 58.071743 1.12 72.080605 0.447 173.524307 1.039 228.138733 1.2 229.146637 2.009 328.033875 0.879 555.167297 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010135848 PEPMASS=1140.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anidulafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 INCHIAUX=JHVAMHSQVVQIOT-MFAJLEFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135848 SCANS=6124 68.049225 34.783001 84.044067 26.941 86.059799 82.864998 100.075447 43.776001 149.712906 57.974998 149.719543 29.360001 173.511841 23.153999 173.521652 100.0 173.530182 77.560997 202.078232 28.032 245.096268 56.148998 343.168884 41.924 END IONS BEGIN IONS TITLE=CCMSLIB00010135849 PEPMASS=1140.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anidulafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 INCHIAUX=JHVAMHSQVVQIOT-MFAJLEFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135849 SCANS=6125 68.049225 41.976002 84.044067 32.511002 86.059799 100.0 100.075447 52.827999 149.719543 35.431999 202.078232 33.827999 245.096268 67.759003 343.168884 50.592999 END IONS BEGIN IONS TITLE=CCMSLIB00010135850 PEPMASS=1140.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anidulafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 INCHIAUX=JHVAMHSQVVQIOT-MFAJLEFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135850 SCANS=6126 149.712906 74.748001 173.511841 29.851999 173.530182 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135851 PEPMASS=263.066 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=MCE-DRUG NAME=cinoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135851 SCANS=6127 42.033924 0.138 47.257511 0.185 50.015163 0.296 51.022972 5.805 52.018215 12.629 53.002228 0.262 54.033863 1.953 54.264618 0.141 55.017887 3.806 56.013157 0.401 56.964916 0.491 61.010563 0.766 63.022942 1.564 64.018188 2.236 65.038574 0.596 66.033798 0.248 67.01786 1.63 68.013084 1.698 74.01503 0.201 75.010315 0.62 75.022911 2.973 76.018158 7.491 77.002197 0.724 77.01339 3.013 77.038589 0.325 78.028763 0.242 78.033821 15.475 78.036476 0.184 79.021149 1.238 79.029091 0.313 80.013069 1.919 80.049385 0.468 88.018158 0.138 90.033813 1.179 92.049454 0.558 92.997108 0.661 95.049225 0.394 96.044388 0.373 103.017838 0.574 103.02906 8.739 103.054222 0.695 104.013077 5.538 104.049454 2.418 105.008331 13.029 105.044739 9.482 106.028755 7.246 114.970741 0.348 120.020599 0.147 121.039482 0.424 122.02417 0.297 123.018967 0.275 126.933792 0.481 131.024002 13.178 131.026978 0.155 131.049347 0.3 131.06041 3.82 132.020584 0.173 132.044418 2.511 132.068268 1.278 133.028442 7.504 133.039688 2.455 133.076019 1.681 134.023682 13.004 147.03154 0.486 149.034653 0.638 149.07103 1.886 149.713531 0.149 149.715881 0.651 149.717987 0.187 152.951538 0.433 154.947525 0.319 156.944183 0.838 156.967041 0.258 159.055283 0.862 160.039444 0.274 160.063248 0.379 161.003494 0.255 161.023315 0.211 161.026718 0.187 161.034607 37.634998 161.038589 0.144 161.042496 0.205 161.047028 0.154 161.067398 0.399 161.070969 0.869 162.042374 0.451 162.055115 0.73 173.034821 0.706 173.521942 0.168 173.524643 0.302 174.042633 0.341 174.977097 1.825 184.96167 1.129 186.937164 0.305 187.050385 0.124 189.016541 0.261 189.019424 0.543 189.021515 0.407 189.029572 94.025002 189.037537 0.396 189.039627 0.692 189.065765 2.641 190.036453 0.44 190.050201 0.976 191.045319 0.6 194.959076 0.283 195.966888 0.33 202.949722 0.373 202.971741 1.799 207.040344 32.209 217.044983 0.183 217.048477 0.497 217.051361 0.516 217.056305 1.25 217.06105 74.068001 217.070908 0.189 217.073349 0.389 217.077026 0.215 219.07695 0.933 235.035217 1.348 235.037842 0.745 235.04274 0.23 235.071854 19.068001 245.057663 0.68 263.000183 0.69 263.040833 1.12 263.066986 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135852 PEPMASS=263.066 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=MCE-DRUG NAME=cinoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135852 SCANS=6128 51.02301 0.319 52.018326 0.51 54.033871 0.665 55.017899 1.867 56.964916 0.491 61.010563 0.766 63.022919 0.532 64.018242 0.444 65.038574 0.492 67.017883 0.887 78.028763 0.242 78.033836 4.187 79.021149 1.238 80.049385 0.468 90.033806 0.939 92.049461 0.558 92.997078 0.266 95.049324 0.237 103.029076 1.466 103.05423 0.695 104.013084 0.528 104.0495 2.418 105.008499 0.583 105.044777 6.104 106.028786 4.224 114.970741 0.348 121.038956 0.309 122.02417 0.297 126.933792 0.481 131.024109 6.219 131.049347 0.3 131.06044 3.82 132.044449 2.511 132.068283 1.278 133.028473 6.197 133.039825 2.087 133.07605 1.681 134.023712 10.659 149.034744 0.638 149.071045 1.886 152.951538 0.433 154.947525 0.319 156.944183 0.838 156.967041 0.258 159.055298 0.862 160.063507 0.379 161.003494 0.255 161.034729 37.634998 161.067398 0.399 161.070999 0.38 162.042343 0.451 162.055283 0.73 173.034821 0.706 173.524902 0.293 174.042633 0.341 174.977097 1.825 184.96167 1.129 186.937164 0.305 189.029724 47.978001 189.065506 1.493 190.035736 0.44 190.050613 0.614 191.045319 0.6 194.959076 0.283 195.966888 0.33 202.949722 0.373 202.971741 1.799 207.040436 32.209 217.061234 41.576 219.07695 0.933 235.034943 0.341 235.037842 0.745 235.04274 0.23 235.071899 19.068001 245.057663 0.68 263.000183 0.69 263.040833 1.12 263.066986 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135853 PEPMASS=263.066 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=MCE-DRUG NAME=cinoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135853 SCANS=6129 51.02301 0.846 52.018326 1.355 54.033871 1.767 55.017899 4.962 56.964916 1.304 61.01067 2.035 63.022919 1.413 64.018242 1.18 65.038574 1.308 67.017883 2.358 78.028763 0.642 78.033859 11.124 79.021187 3.289 80.049385 1.244 90.033806 2.495 92.049461 1.482 92.997078 0.707 95.049324 0.63 103.029076 3.896 103.054276 1.846 104.013084 1.402 104.04953 6.424 105.008499 1.55 105.044792 16.219 106.028793 11.224 114.970741 0.926 121.038956 0.82 122.02417 0.788 126.933792 1.279 131.024109 16.523001 131.049347 0.798 131.060471 10.151 132.044525 6.673 132.068329 3.395 133.028503 16.466 133.03981 5.544 133.076096 4.467 134.023743 28.322001 149.034744 1.695 149.07106 5.01 156.944107 0.854 156.967041 0.686 159.055435 2.029 160.063904 1.008 161.003494 0.677 161.034744 100.0 161.067398 1.061 162.042343 1.197 162.055344 1.519 173.034882 1.876 174.042633 0.906 174.977264 4.161 189.029724 96.649002 189.064316 1.646 190.034622 0.779 190.050995 1.144 191.045059 1.308 207.04039 85.582001 217.061188 20.816 235.04274 0.61 235.071777 8.539 263.066406 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010135854 PEPMASS=263.066 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=MCE-DRUG NAME=cinoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135854 SCANS=6130 79.02121 0.319 156.944214 0.726 184.96167 1.129 186.937164 0.305 189.029892 1.114 195.966888 0.33 202.949722 0.373 202.971741 1.799 207.040482 0.356 217.06131 8.105 219.07695 0.933 235.034943 0.341 235.07196 4.303 245.057663 0.68 263.000183 0.69 263.040833 1.12 263.066986 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135855 PEPMASS=263.066 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=MCE-DRUG NAME=cinoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135855 SCANS=6131 61.010422 1.231 78.033615 0.917 79.021049 1.448 103.054123 0.702 104.049362 1.018 105.044655 1.235 106.028694 1.161 131.024139 1.326 131.060394 4.241 132.044327 2.93 132.068146 0.904 133.028336 3.055 133.039932 0.943 133.076004 2.92 134.02359 4.254 149.07103 2.137 152.951538 0.903 154.947525 0.665 156.944183 1.746 159.055176 1.797 160.063019 0.645 161.034668 25.202999 161.070999 0.792 162.055237 1.521 173.034729 0.891 173.524902 0.61 174.976944 3.803 189.029709 100.0 189.06601 3.112 190.036469 0.918 190.050354 1.279 191.045517 1.251 194.959076 0.59 207.040482 55.575001 217.061218 86.655998 235.037842 1.553 235.071915 39.743999 263.066986 16.455 END IONS BEGIN IONS TITLE=CCMSLIB00010135856 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=MCE-DRUG NAME=Valaciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=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=3 SPECTRUMID=CCMSLIB00010135856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135856 SCANS=6132 40.018253 1.009 42.033825 0.497 43.01786 0.243 43.029156 9.867 44.013123 0.068 45.033512 7.403 45.036808 0.151 53.013462 2.064 53.03849 0.164 53.997501 0.077 55.02911 13.489 55.054176 9.039 55.058708 0.209 56.013145 0.085 56.04945 1.319 57.057255 0.635 57.069843 0.335 61.010738 0.094 65.013428 2.415 65.997421 0.118 67.029076 0.343 67.054123 0.466 68.013084 0.891 68.024292 1.099 69.008347 0.12 69.057297 0.092 70.03997 0.142 70.065094 0.093 72.075478 0.163 72.080696 32.076 72.083054 0.081 72.085167 0.542 72.087776 0.649 72.09008 0.3 72.092484 0.121 73.02829 7.172 73.035301 0.112 75.044022 0.933 79.021179 0.399 80.024315 6.939 80.026451 0.111 81.008324 0.741 82.039986 4.358 82.042213 0.082 82.065018 0.371 83.023994 0.444 84.08075 10.61 84.08593 0.15 84.089394 0.119 86.096428 0.696 87.044022 1.77 92.024361 0.259 93.008369 2.452 94.040039 0.253 98.034927 0.124 107.035255 2.761 108.019226 0.073 109.050896 1.736 110.03492 19.327999 110.038506 0.196 117.091125 0.119 122.034843 0.377 128.034698 0.082 128.045517 4.634 134.046249 1.768 135.024124 0.154 135.030182 26.011 135.03241 0.263 135.036301 0.198 135.039642 0.054 136.014236 1.358 137.046463 0.084 140.045593 1.118 144.102173 0.423 146.117798 16.275999 146.145203 0.133 149.712585 0.165 149.715332 0.159 149.717422 0.15 152.019333 0.224 152.02803 0.768 152.033783 0.643 152.045166 0.151 152.049454 0.612 152.056824 100.0 152.064011 0.661 152.066193 0.28 152.072281 0.067 152.079987 0.548 152.085953 0.708 152.09407 0.271 152.10199 0.121 153.040817 25.103001 153.048218 0.157 154.024902 0.871 156.102219 6.408 162.112625 0.432 164.0569 1.784 165.040985 0.076 173.516434 0.095 173.519791 0.125 173.523575 0.142 174.112946 4.389 226.094131 0.12 246.933853 0.09 325.162506 2.778 END IONS BEGIN IONS TITLE=CCMSLIB00010135857 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=MCE-DRUG NAME=Valaciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=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=3 SPECTRUMID=CCMSLIB00010135857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135857 SCANS=6133 42.03376 0.497 43.017784 0.222 43.029205 0.119 45.033424 4.597 45.036808 0.151 53.038425 0.164 55.029041 0.105 55.054119 9.039 55.058708 0.209 56.049377 1.319 57.057167 0.471 57.069794 0.335 61.010738 0.094 67.054054 0.466 70.065094 0.093 72.075478 0.163 72.080673 32.076 72.085167 0.542 72.087776 0.649 72.09008 0.3 72.092484 0.121 73.02829 7.172 73.035301 0.112 75.043983 0.482 79.021179 0.399 82.064941 0.371 84.08075 10.61 84.08593 0.15 84.089394 0.119 86.096436 0.696 87.044029 1.492 94.040367 0.077 109.050804 0.67 110.034851 2.436 117.091125 0.119 122.034828 0.377 128.034698 0.082 128.045441 1.942 134.046448 0.415 135.030243 3.52 136.014252 0.134 137.046463 0.084 140.04567 1.118 144.102173 0.423 146.117813 16.275999 146.145203 0.133 149.711945 0.165 152.019333 0.224 152.02803 0.768 152.033783 0.643 152.0569 100.0 152.079987 0.548 152.085953 0.708 152.09407 0.271 152.10199 0.121 153.040863 13.671 154.025131 0.243 156.102249 6.408 162.112625 0.432 164.057022 1.784 165.040985 0.076 173.516434 0.095 173.519791 0.125 173.524384 0.134 174.112946 4.389 226.094131 0.12 246.933853 0.09 325.162506 2.778 END IONS BEGIN IONS TITLE=CCMSLIB00010135858 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=MCE-DRUG NAME=Valaciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=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=3 SPECTRUMID=CCMSLIB00010135858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135858 SCANS=6134 42.03376 1.165 43.017784 0.521 43.029205 0.279 45.033398 10.773 45.036808 0.354 53.038425 0.385 55.029041 0.245 55.054096 21.184 55.058708 0.491 56.049339 3.092 57.057167 1.104 57.069794 0.785 61.010738 0.22 67.054008 1.093 70.065094 0.218 72.075478 0.382 72.080574 75.171997 72.085495 1.27 72.087776 1.521 72.089951 0.703 72.092484 0.284 73.028229 16.809 73.035301 0.262 75.043907 1.13 79.020935 0.44 82.064941 0.869 84.080612 23.049999 84.086227 0.352 84.089394 0.278 86.096207 0.707 87.043892 1.863 94.040367 0.18 109.050804 1.57 110.034851 5.709 122.034828 0.883 128.034698 0.192 128.045441 4.552 134.046448 0.973 135.030212 8.249 136.014252 0.315 137.046463 0.196 140.045578 2.621 146.117966 0.773 152.027786 0.744 152.033554 0.426 152.056824 100.0 152.079865 0.636 152.085693 0.781 153.040863 32.039001 154.025131 0.57 156.102325 0.335 164.056992 2.002 165.040985 0.177 173.519791 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010135859 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=MCE-DRUG NAME=Valaciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=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=3 SPECTRUMID=CCMSLIB00010135859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135859 SCANS=6135 45.033665 0.555 55.054314 1.05 56.049599 0.272 67.054199 0.154 72.080795 19.728001 72.084541 0.327 72.090286 0.226 73.028435 2.417 75.044174 0.23 79.021179 0.323 84.080826 12.166 84.085625 0.168 86.096497 0.798 87.044083 1.71 117.091125 0.136 135.030991 0.142 140.045898 0.543 144.102188 0.485 146.117813 18.629 146.145218 0.152 152.028275 0.653 152.033859 0.738 152.056931 100.0 152.080109 0.388 152.086197 0.742 152.093872 0.31 153.040894 0.387 156.102264 6.301 162.112396 0.15 164.057053 2.046 173.524384 0.154 174.113007 1.21 END IONS BEGIN IONS TITLE=CCMSLIB00010135860 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=MCE-DRUG NAME=Valaciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=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=3 SPECTRUMID=CCMSLIB00010135860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135860 SCANS=6136 55.054329 0.161 72.080872 6.221 73.028496 0.543 79.021286 0.399 84.080894 3.263 86.096573 0.178 87.044121 0.422 144.102142 0.273 146.117813 16.275999 146.145172 0.117 149.711945 0.165 152.019333 0.224 152.027954 0.768 152.033752 0.579 152.056915 100.0 152.079987 0.548 152.085861 0.708 152.094284 0.264 152.10199 0.121 156.102234 6.408 162.112686 0.432 164.056976 1.166 173.516434 0.095 174.11293 4.389 226.094131 0.12 246.933853 0.09 325.162506 2.778 END IONS BEGIN IONS TITLE=CCMSLIB00010135861 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135861 SCANS=6137 43.02906 0.471 51.022945 0.426 52.018223 0.298 57.013519 0.406 63.02293 0.335 65.038544 0.399 66.033813 0.286 73.022461 0.175 75.010452 0.188 75.022888 0.458 76.018143 14.806 81.013481 0.263 83.029129 0.47 89.038513 0.438 99.022896 0.961 103.029053 8.463 104.037071 0.214 105.044708 1.615 107.029114 0.476 109.044785 0.65 115.054207 9.493 118.052521 0.736 121.029625 0.38 121.034401 0.573 121.039619 100.0 121.043114 0.978 121.046188 0.291 121.050095 0.396 122.015022 0.27 125.038551 5.577 130.039948 2.406 131.024033 0.429 133.044815 4.832 134.0401 0.852 134.052628 0.696 135.060455 4.882 140.049484 0.713 143.049164 2.09 145.044815 3.548 146.052643 0.398 149.034576 23.214001 149.704742 0.311 149.710999 0.224 149.713242 0.638 149.716019 1.077 149.718262 0.604 149.726166 0.361 150.034973 0.449 153.044708 1.136 158.040176 0.382 160.055756 7.598 161.063599 10.838 162.047577 0.319 162.071411 0.338 163.055405 29.915001 168.037125 0.257 173.051117 9.029 173.517654 0.369 173.523209 0.567 173.526276 0.499 174.035187 0.371 178.066422 1.687 183.01413 0.19 184.021484 0.197 185.071014 0.804 188.050812 7.999 201.057465 0.183 202.032455 1.789 202.053131 0.193 202.065491 0.308 216.068451 0.229 217.076294 0.343 222.059006 0.284 222.071762 0.172 228.055908 0.262 228.067871 0.207 229.063721 0.471 229.076324 1.129 230.084213 0.254 243.07933 0.434 244.087265 0.972 247.06665 0.46 248.062149 2.515 249.069962 1.128 249.082474 2.485 250.090317 0.283 254.071548 0.345 262.077759 0.181 264.057068 0.383 264.093475 1.314 272.062225 0.208 272.082153 1.697 273.06958 0.261 274.077942 13.16 277.065033 3.545 292.078217 0.195 292.088257 85.050003 292.10733 0.461 309.115021 1.546 313.054535 0.713 368.098633 5.472 END IONS BEGIN IONS TITLE=CCMSLIB00010135862 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135862 SCANS=6138 43.02906 2.661 103.028847 2.577 105.044685 2.492 115.054131 7.153 121.029625 2.142 121.039513 74.913002 121.050095 2.234 130.039719 2.83 135.06044 5.991 149.034561 18.945999 160.055603 3.041 161.063721 12.055 163.055466 25.563999 173.051208 7.282 173.517654 2.081 173.522827 3.058 173.527222 2.728 178.066483 2.457 185.07106 2.824 188.051117 8.657 202.032455 10.096 274.078491 13.93 277.065247 4.582 292.088745 100.0 309.115143 4.111 368.098633 30.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010135863 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135863 SCANS=6139 43.02906 3.552 103.028847 3.44 105.044685 3.326 115.054131 9.548 121.029625 2.86 121.039513 100.0 121.050095 2.982 130.039719 3.777 135.06044 7.997 149.034576 25.291 160.055603 4.06 161.063721 16.093 163.055481 34.125 173.051208 9.721 173.517654 2.778 178.066483 3.28 185.07106 3.77 188.051117 11.555 202.032455 13.477 274.078522 18.594 277.065247 6.116 292.089081 7.165 END IONS BEGIN IONS TITLE=CCMSLIB00010135864 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135864 SCANS=6140 149.03447 2.767 163.055328 3.253 173.522659 3.058 173.527222 2.728 274.0784 2.983 292.088593 100.0 309.115021 4.111 368.099304 3.244 END IONS BEGIN IONS TITLE=CCMSLIB00010135865 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135865 SCANS=6141 173.523026 4.153 292.088928 100.0 309.115326 4.702 368.098572 49.442001 END IONS BEGIN IONS TITLE=CCMSLIB00010135866 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135866 SCANS=6142 103.028847 3.588 115.054138 9.959 121.029625 2.983 121.039497 100.0 130.039597 3.253 135.060333 6.668 149.034531 22.833 160.055313 4.235 161.06369 15.386 163.05545 32.021 173.05127 6.509 173.517654 2.898 185.070938 3.426 188.051102 9.273 202.032486 10.821 274.078644 14.843 277.065216 6.379 292.089386 7.056 END IONS BEGIN IONS TITLE=CCMSLIB00010135867 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135867 SCANS=6143 163.055496 2.479 173.527222 2.728 274.0784 2.983 292.088562 100.0 309.114929 4.111 368.098053 2.857 END IONS BEGIN IONS TITLE=CCMSLIB00010135868 PEPMASS=368.098 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=MCE-DRUG NAME=Atabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1 INCHI=InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 INCHIAUX=VLLFGVHGKLDDLW-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135868 SCANS=6144 173.523026 4.153 292.08905 100.0 309.116089 4.702 368.098724 49.442001 END IONS BEGIN IONS TITLE=CCMSLIB00010135869 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135869 SCANS=6145 41.038662 3.333 43.054314 3.636 45.808109 0.942 45.810692 0.59 51.022976 0.901 53.002239 2.716 55.017887 2.095 55.054268 0.839 55.778122 0.24 60.080837 1.11 63.022926 1.176 65.038574 8.881 69.033478 1.391 69.069839 4.649 70.065094 1.528 71.049126 1.632 72.080765 5.111 73.028481 1.544 74.015152 0.521 75.023048 0.241 77.038589 0.856 78.046417 0.517 79.054222 0.52 86.096397 0.887 87.02298 0.46 89.038605 0.267 91.05423 35.723 91.057571 0.35 95.049164 1.547 98.01516 0.637 98.060036 5.511 99.022964 0.226 100.039368 1.826 101.0233 1.79 102.046425 1.82 102.127899 0.737 103.054291 0.596 105.033524 6.035 105.069817 1.22 107.049164 2.436 111.022919 0.359 112.075859 1.054 115.054245 7.441 116.062088 0.492 117.069923 4.313 119.049179 1.934 121.065018 0.526 122.015152 0.319 123.022919 0.25 125.038513 0.297 126.046463 2.112 128.062073 2.257 129.069839 1.201 130.06514 1.76 131.049164 0.389 131.072876 0.308 133.06488 4.736 137.059814 3.106 139.054276 1.49 141.069916 2.197 143.072952 1.108 144.080795 4.028 145.06485 6.406 145.068268 0.237 145.088608 0.997 149.038757 0.328 149.702652 0.322 149.711761 0.549 149.715881 1.234 149.718109 0.789 149.725708 0.371 149.727737 0.34 150.046478 5.221 151.054306 2.17 152.058426 0.225 152.062088 27.771 153.069946 0.489 155.060379 0.349 155.085068 0.601 161.038666 0.592 162.046494 0.621 163.054321 2.406 163.075531 1.475 164.062149 2.719 165.070023 25.033001 166.07785 6.701 167.072861 0.324 167.085678 26.965 169.064926 1.951 173.516464 0.48 173.519485 0.731 173.523529 0.849 173.525803 0.821 173.52858 0.714 174.04657 0.908 175.054504 0.569 176.062241 7.085 177.070053 8.995 178.068848 0.336 178.077866 65.249001 178.087128 0.456 179.060501 0.421 179.085709 10.468 180.093643 0.841 181.064758 0.233 181.101379 1.926 183.080444 1.665 187.054428 1.122 188.062195 0.34 189.070007 2.38 190.065262 0.323 190.07785 1.337 191.073135 0.677 191.085754 2.119 192.080856 1.223 192.093506 1.007 193.064789 0.385 193.088745 5.542 193.101334 60.539001 194.072754 1.59 194.096588 0.38 195.080627 35.798 195.115753 0.782 195.116913 0.411 196.111847 0.73 197.096329 1.5 200.06221 0.901 201.070084 0.399 202.077896 4.592 203.085709 1.224 204.081055 0.338 204.093597 0.486 205.076309 0.336 205.101486 5.271 206.096588 1.834 206.109177 0.694 207.080612 0.316 207.104507 0.471 208.088638 1.216 210.126892 0.49 211.111923 0.753 213.091461 10.475 220.112335 0.257 221.096283 0.368 221.132812 7.987 222.128006 24.087999 223.099228 0.767 223.101624 0.707 223.11203 100.0 223.124908 0.642 225.128418 0.486 231.117355 1.851 240.137878 0.504 249.127853 3.701 264.174927 13.961 265.15921 1.452 266.154236 73.122002 278.154266 0.938 282.185913 3.37 295.169891 1.46 300.196289 8.216 320.165009 1.842 330.14975 0.747 342.245178 0.65 348.159698 4.383 366.169922 0.763 370.237854 4.512 412.284729 42.720001 END IONS BEGIN IONS TITLE=CCMSLIB00010135870 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135870 SCANS=6146 41.038666 3.853 43.054314 4.203 45.808109 1.089 45.810692 0.682 53.002239 3.139 55.017887 2.422 55.054264 0.97 60.080837 1.283 69.033493 1.608 69.069839 5.375 70.065094 1.766 71.049126 1.886 72.080765 5.909 73.028481 1.785 86.096397 1.025 91.054207 17.511 98.060043 6.37 100.039368 2.11 101.0233 2.07 102.127899 0.852 105.033478 4.328 105.069763 1.411 107.049164 2.815 112.075859 1.219 115.054367 0.998 117.069946 4.986 119.049202 1.246 121.065018 0.609 129.069733 1.19 133.06488 5.474 137.05983 3.59 145.064865 6.087 152.062424 0.934 155.085068 0.694 163.075531 1.705 165.070084 22.101999 166.077972 1.359 167.085785 31.172001 173.516464 0.554 173.519485 0.845 173.526337 0.949 173.52858 0.826 177.069977 1.487 178.078033 30.315001 179.085724 12.1 180.093735 0.863 181.101379 2.226 183.080444 1.925 191.086227 1.148 192.093445 0.788 193.101456 61.582001 195.080704 41.382999 195.114883 0.904 196.11171 0.843 197.096329 1.735 205.101608 6.093 206.10907 0.573 208.088776 1.406 210.126892 0.567 211.111923 0.871 213.091461 12.109 221.132828 9.233 222.128143 15.584 223.112152 100.0 225.128418 0.562 231.117355 2.139 240.137878 0.582 249.127853 4.278 264.175018 13.674 265.159546 1.389 266.154236 84.528999 278.154266 1.085 282.185913 3.896 295.169891 1.688 300.196289 9.498 320.165009 2.13 330.14975 0.863 342.245178 0.752 348.159698 5.067 366.169922 0.882 370.237854 5.216 412.284729 49.383999 END IONS BEGIN IONS TITLE=CCMSLIB00010135871 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135871 SCANS=6147 41.038635 6.202 43.054279 6.764 53.002232 5.053 55.017853 3.898 55.054264 1.56 60.080822 2.065 69.033432 2.399 69.069817 8.65 70.065079 2.843 71.049126 2.245 72.080719 8.988 73.028435 2.873 86.096298 1.65 91.054184 28.183001 98.060013 10.252 100.039352 2.215 101.023247 2.888 105.033501 6.966 105.069763 2.27 107.049141 4.531 115.054367 1.606 117.069901 8.025 119.049202 2.005 121.065018 0.98 129.069733 1.915 133.064896 8.81 137.059799 5.778 145.064865 9.796 152.062424 1.504 155.085068 1.117 163.075531 2.745 165.070038 35.571999 166.077972 2.187 167.085754 50.167999 173.516464 0.892 173.526337 1.528 177.069977 2.394 178.078018 48.790001 179.085693 19.475 180.093735 1.389 181.101364 3.504 183.080444 3.097 191.086227 1.847 192.093445 1.269 193.101425 97.175003 195.080688 66.601997 195.114883 1.456 196.11171 1.357 197.096298 1.84 205.101562 9.806 206.10907 0.923 208.088776 2.263 213.091461 17.702 221.132858 6.225 222.128113 25.082001 223.112152 100.0 231.117737 0.886 264.175018 4.34 266.154266 7.478 278.154053 0.884 300.196075 2.212 END IONS BEGIN IONS TITLE=CCMSLIB00010135872 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135872 SCANS=6148 45.808109 1.288 45.810692 0.807 100.03933 1.157 165.070145 1.129 167.086243 0.819 173.518631 0.799 173.52858 0.977 193.101379 5.484 205.10141 1.103 221.13266 4.779 223.112137 1.843 231.117355 2.531 249.127747 5.061 264.174927 1.136 266.154205 100.0 295.169891 1.996 320.165009 2.52 330.14975 1.021 348.159698 5.995 366.169922 1.044 370.237671 2.371 412.284729 58.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010135873 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135873 SCANS=6149 41.038731 1.94 43.054359 3.241 53.002262 1.17 55.01796 1.078 60.080856 1.053 69.033546 1.608 69.069878 3.934 70.065125 1.082 71.049126 1.886 72.080803 5.909 73.028587 0.731 86.096512 0.881 91.054306 3.809 98.060097 4.252 100.039391 2.11 101.023346 2.07 102.127899 0.852 105.033379 1.184 107.04921 1.429 112.075859 1.219 117.070038 2.624 133.064865 2.595 137.059906 1.314 145.06488 1.595 163.075516 1.139 165.070175 11.426 167.085831 13.452 173.520172 0.845 178.078262 3.545 179.08577 7.946 181.101395 2.226 193.101486 61.582001 195.08075 11.422 197.096344 1.735 205.101791 2.548 210.126892 0.567 211.111923 0.871 213.091476 12.109 221.132889 9.233 222.128159 14.137 223.112152 100.0 225.128418 0.562 231.117188 1.092 240.137878 0.582 249.128296 1.126 264.175018 13.674 265.159546 1.389 266.154388 29.802 278.154358 1.085 282.185913 3.896 300.19632 9.498 342.245178 0.752 370.237915 5.216 412.284515 1.891 END IONS BEGIN IONS TITLE=CCMSLIB00010135874 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135874 SCANS=6150 41.038635 6.202 43.054279 6.764 53.002232 5.053 55.017853 3.898 55.054264 1.56 60.080822 2.065 69.033432 2.399 69.069817 8.65 70.065079 2.843 71.049126 2.245 72.080719 8.988 73.028435 2.873 86.096298 1.65 91.054184 28.183001 98.060013 10.252 100.039352 2.215 101.023247 2.888 105.033501 6.966 105.069763 2.27 107.049141 4.531 115.054367 1.606 117.069901 8.025 119.049202 2.005 121.065018 0.98 129.069733 1.915 133.064896 8.81 137.059799 5.778 145.064865 9.796 152.062424 1.504 155.085068 1.117 163.075531 2.745 165.070068 35.571999 166.077972 2.187 167.08577 50.167999 173.516464 0.892 177.069977 2.394 178.078018 48.790001 179.085709 19.475 180.093735 1.389 181.101364 3.504 183.080444 3.097 191.086227 1.847 192.093445 1.269 193.10144 97.175003 195.080704 66.601997 195.114883 1.456 196.11171 1.357 197.096298 1.84 205.101562 9.806 206.10907 0.923 208.088776 2.263 213.091431 17.702 221.132858 6.225 222.128128 25.082001 223.112152 100.0 231.117737 0.886 264.175018 4.34 266.154266 7.478 278.154053 0.884 300.196075 2.212 END IONS BEGIN IONS TITLE=CCMSLIB00010135875 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135875 SCANS=6151 45.808109 1.288 45.810692 0.807 100.03933 1.157 165.070145 1.129 167.086243 0.819 173.52858 0.977 193.101379 5.484 205.10141 1.103 221.13266 4.779 223.112137 1.843 231.117355 2.531 249.127747 5.061 264.174927 1.136 266.154175 100.0 295.169891 1.996 320.165009 2.52 330.14975 1.021 348.159698 5.995 366.169922 1.044 370.237671 2.371 412.284668 58.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010135876 PEPMASS=412.285 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=MCE-DRUG NAME=Fesoterodine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1 INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 INCHIAUX=DCCSDBARQIPTGU-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135876 SCANS=6152 41.038731 1.94 43.054359 3.241 53.002262 1.17 55.01796 1.078 60.080856 1.053 69.033546 1.608 69.069908 3.934 70.065125 1.082 71.049126 1.886 72.080803 5.909 73.028587 0.731 86.096512 0.881 91.054306 3.809 98.060097 4.252 100.039391 2.11 101.023346 2.07 102.127899 0.852 105.033379 1.184 107.04921 1.429 112.075859 1.219 117.070038 2.624 133.064865 2.595 137.059906 1.314 145.06488 1.595 163.075516 1.139 165.070175 11.426 167.085846 13.452 173.520309 0.845 178.078262 3.545 179.0858 7.946 181.101395 2.226 193.101501 61.582001 195.08078 11.422 197.096344 1.735 205.101791 2.548 210.126892 0.567 211.111923 0.871 213.091461 12.109 221.132919 9.233 222.128174 14.137 223.112152 100.0 225.128418 0.562 231.117188 1.092 240.137878 0.582 249.128296 1.126 264.175079 13.674 265.159546 1.389 266.154358 29.802 278.154358 1.085 282.185913 3.896 300.19632 9.498 342.245178 0.752 370.237915 5.216 412.284515 1.891 END IONS BEGIN IONS TITLE=CCMSLIB00010135877 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dexverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 INCHIAUX=SGTNSNPWRIOYBX-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135877 SCANS=6153 41.272381 0.197 42.033909 0.222 43.017929 0.111 44.049538 0.256 45.033573 0.186 50.015163 0.237 50.586365 0.187 51.02298 6.296 52.030807 0.186 53.038639 0.971 55.017902 0.73 55.054298 0.097 57.033569 0.382 57.057297 0.102 58.065117 3.448 59.049187 0.093 63.022926 0.206 65.038605 4.909 66.046463 0.36 67.054276 0.157 68.025764 0.08 68.049507 0.183 69.069885 0.143 74.015228 0.072 76.030777 0.536 77.038582 10.594 78.046432 4.279 79.017967 0.075 79.05423 14.441 79.056358 0.188 80.049454 0.303 81.033539 0.199 81.057304 0.475 81.069878 0.152 84.080719 0.945 86.096352 0.215 89.038628 1.153 90.046455 3.213 91.05426 22.816999 91.056839 0.224 92.025688 0.384 92.062073 1.025 93.033585 0.094 93.069939 2.377 94.041382 0.529 94.065147 0.755 94.077782 0.075 95.049164 11.469 95.052742 0.12 95.072983 0.174 95.085335 0.177 96.057014 0.295 96.080757 1.602 102.04644 2.072 103.054253 9.85 104.062065 3.155 105.033524 1.933 105.044762 1.717 105.069878 11.137 105.074142 0.11 106.041382 0.099 106.06514 0.079 107.049164 11.435 107.053406 0.094 107.073029 0.096 107.085632 0.153 108.057045 0.347 108.080788 0.402 109.064896 0.393 109.088654 0.13 110.096443 0.472 115.054283 0.314 117.069939 0.237 118.041374 4.178 119.049217 8.804 120.057022 4.242 121.028481 0.126 121.064857 9.864 122.036354 0.194 122.072662 2.314 122.096428 0.639 123.044083 0.185 123.080452 0.399 123.104324 0.08 124.051682 0.179 129.070084 0.081 131.049225 1.609 132.056992 0.379 133.028488 0.59 133.052444 0.079 133.061935 0.086 133.06485 4.778 133.076096 0.099 134.072678 12.195 135.038116 0.094 135.044098 16.48 135.04631 0.156 135.050201 0.129 135.08049 2.587 136.051895 0.385 137.059769 0.438 137.096222 0.235 138.067566 0.431 139.075378 0.368 145.064926 0.23 146.060181 0.14 146.072678 0.638 149.059814 2.914 149.715439 0.44 149.718689 0.204 150.046524 0.147 150.061462 0.206 150.067627 33.554001 150.074768 0.262 151.039124 0.965 151.075409 2.176 152.062164 0.499 152.083069 0.274 154.065292 0.082 157.064804 0.13 159.080566 0.089 160.075836 0.076 160.088364 0.097 161.059952 0.081 163.075424 0.091 164.083237 0.169 165.058472 0.391 165.065216 0.307 165.070267 0.318 165.084625 0.644 165.091171 100.0 165.099426 0.737 165.101669 0.25 165.103928 0.118 165.117554 0.253 165.123993 0.404 165.133118 0.159 172.075882 0.217 173.5215 0.114 173.52388 0.289 173.526367 0.131 173.529984 0.222 174.091629 0.273 175.062881 0.079 175.075699 0.083 176.070847 0.387 177.091309 1.46 185.09613 0.094 186.091476 0.09 187.09964 0.222 191.106918 0.342 197.096344 0.233 201.091293 0.119 202.08667 0.25 203.094437 0.125 203.107086 0.096 204.102112 0.086 212.119934 0.238 213.091156 0.075 214.12291 0.078 216.10228 0.11 217.110184 0.278 218.11795 0.608 228.114807 0.149 239.089539 1.15 243.13855 0.281 244.133652 0.077 245.141602 0.193 260.164673 7.693 261.160065 1.192 303.207336 3.053 455.290558 6.711 END IONS BEGIN IONS TITLE=CCMSLIB00010135878 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dexverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 INCHIAUX=SGTNSNPWRIOYBX-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135878 SCANS=6154 50.586365 0.343 58.065071 5.498 79.054062 3.559 84.080528 0.757 86.096352 0.395 91.054253 1.238 95.048927 0.944 95.085236 0.326 96.080673 1.234 103.054108 3.164 104.061874 0.528 105.069786 10.043 107.049011 1.43 109.064941 0.404 110.096428 0.3 117.070076 0.266 118.041237 1.866 119.049149 0.934 120.056915 1.329 121.06472 2.169 122.072525 0.862 122.096443 1.174 123.080345 0.527 124.051392 0.329 131.049057 0.748 132.05658 0.298 133.064789 7.078 134.072617 5.306 135.044052 3.866 135.080475 3.414 136.051788 0.707 137.059723 0.804 138.067474 0.791 139.075333 0.675 149.059387 0.604 149.719604 0.374 150.067566 34.039001 151.075378 3.996 152.083069 0.503 164.083237 0.311 165.058472 0.718 165.065216 0.564 165.091232 100.0 165.117554 0.464 165.123993 0.742 165.133118 0.291 173.529984 0.408 177.091385 2.681 187.100327 0.312 191.107056 0.629 202.086899 0.399 217.110229 0.511 218.118088 1.116 239.089539 2.112 243.138977 0.516 245.141617 0.354 260.164886 4.792 261.160309 1.144 303.207336 5.608 455.290558 12.326 END IONS BEGIN IONS TITLE=CCMSLIB00010135879 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dexverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 INCHIAUX=SGTNSNPWRIOYBX-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135879 SCANS=6155 58.064976 11.851 79.054024 7.672 84.080528 1.633 86.096375 0.85 91.054115 2.668 95.048927 2.035 95.085236 0.702 96.080612 2.659 103.054077 6.82 104.061874 1.138 105.069725 21.646999 107.049011 3.082 109.064941 0.872 110.096146 0.58 117.070076 0.574 118.041222 4.022 119.049149 2.013 120.056946 2.864 121.064682 4.676 122.072525 1.859 122.096413 2.53 123.080101 1.135 124.051392 0.709 131.049057 1.611 132.05658 0.643 133.064697 15.257 134.072586 11.436 135.044006 8.334 135.080429 7.359 136.051788 1.524 137.059708 1.734 138.067474 1.706 139.075165 1.456 149.059387 1.302 150.06749 73.371002 151.075287 8.614 152.083069 1.084 164.083237 0.67 165.091125 100.0 165.123734 0.789 173.530243 0.879 177.091309 5.778 187.100327 0.673 191.107056 1.356 202.086899 0.861 217.110229 1.102 218.118042 2.406 260.16507 3.183 261.160767 0.883 303.207916 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010135880 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dexverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 INCHIAUX=SGTNSNPWRIOYBX-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135880 SCANS=6156 50.586365 1.691 149.719604 1.842 150.067368 1.386 165.091202 100.0 173.530029 1.892 239.089539 10.408 260.165039 1.586 303.207367 12.122 455.290558 60.755001 END IONS BEGIN IONS TITLE=CCMSLIB00010135881 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dexverapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 INCHIAUX=SGTNSNPWRIOYBX-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135881 SCANS=6157 58.065208 3.813 79.054276 0.704 86.096321 0.395 91.054817 0.308 96.080788 0.711 103.054321 0.508 105.069977 3.135 110.09668 0.3 118.041306 0.349 120.056839 0.452 121.064919 0.411 122.096474 0.946 123.080719 0.342 133.065002 2.772 134.072754 1.537 135.044266 0.827 135.080551 1.963 137.059753 0.327 139.075546 0.553 150.067688 20.763 151.075531 2.602 165.058472 0.718 165.065216 0.564 165.091278 100.0 165.117554 0.464 165.12413 0.742 165.133118 0.291 173.529648 0.381 177.091476 2.188 218.118149 0.723 239.089508 0.57 243.138977 0.516 245.141617 0.354 260.164825 4.792 261.160156 1.144 303.207306 5.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135882 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135882 SCANS=6158 40.018223 0.083 41.038658 0.207 42.033897 0.132 43.029171 0.16 44.013165 0.147 44.049522 0.128 44.759182 0.199 46.008831 0.056 49.261864 0.052 50.01516 0.086 51.022991 1.304 52.018227 2.025 53.002254 0.071 53.038593 0.075 55.054249 2.434 56.049496 0.501 57.013557 2.231 58.008827 0.108 58.028748 0.206 58.065128 0.081 59.02919 0.072 60.024418 3.37 64.018181 0.144 65.038551 0.466 66.033859 0.219 67.029022 0.064 67.054192 1.369 68.013077 1.049 69.013496 2.202 69.03347 0.196 70.008736 10.414 70.010963 0.103 70.065102 0.491 71.016617 0.157 72.024437 0.252 75.010338 0.189 76.018181 11.338 76.020683 0.114 77.013405 12.72 77.015953 0.099 77.038651 0.053 78.033829 0.083 79.029076 0.167 82.008751 0.166 82.065079 0.122 83.016541 0.121 83.049126 0.112 83.06031 0.101 84.068153 0.141 84.080765 0.093 87.035301 0.939 88.019318 0.511 91.029045 0.115 92.049454 0.05 93.057266 0.165 94.028786 0.08 95.023911 0.086 95.049088 0.115 96.024422 7.821 97.019669 4.946 99.035278 0.097 99.091614 0.533 100.019272 0.227 103.029099 0.472 107.023949 0.19 108.011833 0.069 109.01973 0.092 111.035324 0.075 112.03936 0.067 113.107269 0.082 114.034996 1.324 115.021423 0.055 115.025391 0.184 115.030228 41.431999 115.033043 0.651 115.035156 0.287 115.03772 0.088 117.034508 0.065 118.039978 0.187 121.039696 0.098 123.029984 0.103 123.035316 14.218 123.037437 0.209 123.040527 0.105 124.022171 0.09 124.025101 0.39 124.030556 53.080002 124.032722 0.888 124.035767 0.386 124.039024 0.13 125.014771 0.064 125.107391 0.275 128.049316 0.069 135.022781 0.212 136.030594 0.16 136.050583 0.105 137.014603 0.204 137.038376 0.127 137.051041 0.051 138.046204 0.992 139.030151 0.14 140.049362 0.104 142.041321 0.053 143.025192 0.234 143.117874 2.803 144.055603 0.084 149.050964 0.141 149.704971 0.075 149.710587 0.048 149.712738 0.13 149.715668 0.26 149.719574 0.13 149.727692 0.086 150.046234 0.201 151.041519 6.271 151.054031 0.117 152.025497 0.073 154.041077 0.439 155.060287 0.181 158.040039 0.088 163.017685 0.068 164.025513 0.584 164.06189 0.164 165.044952 0.095 165.056931 0.294 166.041183 1.014 172.050644 0.093 173.515961 0.166 173.522537 0.237 173.524734 0.242 173.529007 0.203 173.533554 0.114 175.05426 0.064 177.069962 0.058 178.028763 0.051 178.999771 0.135 179.019302 0.116 179.02179 0.21 179.02446 0.258 179.028046 0.883 179.036469 100.0 179.039871 1.252 179.04364 0.515 179.045792 0.7 179.048492 0.235 179.050995 0.154 179.053711 0.078 179.056122 0.087 179.064026 0.051 179.073593 0.155 181.028305 0.067 182.071487 0.089 183.055679 0.071 186.046265 0.07 187.053848 0.06 187.066742 0.061 188.061859 0.217 190.07756 0.056 192.056793 1.166 192.093124 0.266 194.108719 0.152 197.004684 0.16 197.036423 0.12 197.046982 25.493999 197.055344 0.055 197.057739 0.105 197.079758 0.139 197.089752 0.169 200.061966 0.051 201.069763 0.147 202.077713 0.145 203.061646 0.058 204.056824 0.169 207.149551 0.296 210.066315 0.117 212.062012 0.145 218.073212 0.117 220.088287 5.81 222.103882 0.611 229.06459 0.054 230.072571 0.78 237.160263 0.77 248.083252 5.844 390.194977 0.329 542.245728 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010135883 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135883 SCANS=6159 67.054153 0.581 99.09153 0.644 115.03009 0.7 123.035187 1.713 124.030411 4.023 125.107536 0.654 143.117844 3.567 151.041306 0.795 165.056931 1.152 166.041016 0.84 173.515961 0.651 173.529007 0.796 173.533554 0.446 178.999771 0.53 179.036423 72.573997 179.073593 0.607 192.05629 0.765 192.092896 1.044 194.108719 0.596 197.004684 0.629 197.046951 100.0 197.079758 0.543 197.089752 0.664 207.149551 1.159 218.073608 0.46 220.088379 4.143 222.103882 2.398 230.071716 0.55 237.1604 3.022 248.083435 8.695 390.194977 1.29 542.245728 5.603 END IONS BEGIN IONS TITLE=CCMSLIB00010135884 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135884 SCANS=6160 67.054153 0.587 99.09153 0.651 115.03009 0.708 123.035187 1.731 124.030357 4.065 143.118057 1.218 151.041306 0.803 165.056839 0.899 166.041016 0.849 173.51503 0.45 173.528763 0.768 173.533554 0.451 179.036362 72.341003 179.073593 0.614 192.05629 0.773 192.092896 1.054 194.108719 0.602 197.00444 0.544 197.046829 100.0 197.079758 0.549 197.089462 0.671 207.149551 1.171 218.073608 0.465 220.088211 4.186 222.103989 2.423 230.071716 0.555 237.160156 1.226 248.08313 2.513 END IONS BEGIN IONS TITLE=CCMSLIB00010135885 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135885 SCANS=6161 173.529236 10.523 179.036484 69.973 197.046951 100.0 390.195312 14.661 542.245728 74.088997 END IONS BEGIN IONS TITLE=CCMSLIB00010135886 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135886 SCANS=6162 124.030724 0.645 125.107536 0.654 143.117767 3.567 165.057007 1.152 173.516586 0.651 178.999771 0.53 179.036499 72.573997 197.004883 0.629 197.047073 100.0 197.090027 0.664 220.088577 3.381 222.103363 0.487 237.160507 3.022 248.083527 8.695 390.194702 1.29 END IONS BEGIN IONS TITLE=CCMSLIB00010135887 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135887 SCANS=6163 173.528763 5.691 179.036484 100.0 197.047119 39.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010135888 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135888 SCANS=6164 173.529449 12.185 179.036591 100.0 197.047211 33.057999 542.244324 45.417 END IONS BEGIN IONS TITLE=CCMSLIB00010135889 PEPMASS=542.243 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=MCE-DRUG NAME=gartisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 INCHI=InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37) INCHIAUX=QAYHKBLKSXWOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135889 SCANS=6165 173.516556 4.619 179.036484 100.0 197.047134 27.784 248.083328 7.253 END IONS BEGIN IONS TITLE=CCMSLIB00010135890 PEPMASS=294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Islatravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 INCHIAUX=IKKXOSBHLYMWAE-QRPMWFLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135890 SCANS=6166 40.018269 0.295 41.038616 0.396 42.033901 0.158 43.017872 0.902 43.029156 0.682 45.033424 0.223 51.022942 0.384 53.013466 0.362 53.038448 0.5 55.017818 0.324 55.029114 3.98 55.054092 0.167 59.954113 0.069 61.010639 0.065 63.035339 0.578 65.013428 0.552 65.038483 0.771 66.02124 0.62 67.017677 0.641 67.029076 1.062 67.054123 1.812 68.024307 5.382 69.033272 0.654 71.012573 0.482 72.937126 0.149 73.028198 0.177 77.038559 0.233 80.024315 14.648 80.026421 0.231 81.033333 0.367 83.048943 0.169 85.019707 0.071 91.053978 0.147 92.024338 4.124 93.03228 0.603 95.049088 4.441 97.02829 0.39 98.034966 0.127 107.03524 17.562 107.038727 0.219 111.04406 0.177 123.044022 2.046 134.029861 0.06 134.036636 0.115 134.040115 0.409 134.042786 0.18 134.046143 71.995003 134.048355 1.028 134.052124 0.627 134.056503 0.064 134.070831 0.055 135.030045 0.093 141.054688 1.542 149.715637 0.15 152.056824 0.347 153.045044 0.054 154.023041 0.226 154.036514 0.085 154.042801 0.305 154.044861 0.594 154.052383 100.0 154.059769 0.628 154.061996 0.151 154.064011 0.17 154.066147 0.134 154.075073 0.15 154.082031 0.212 173.526154 0.139 294.101593 0.884 END IONS BEGIN IONS TITLE=CCMSLIB00010135891 PEPMASS=294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Islatravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 INCHIAUX=IKKXOSBHLYMWAE-QRPMWFLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135891 SCANS=6167 41.038521 0.72 43.017761 1.539 45.033424 0.669 51.022869 0.607 53.038429 1.498 55.017696 0.757 55.054092 0.499 65.038391 2.308 67.017647 1.92 67.054016 5.426 69.033249 1.958 71.012543 1.442 73.028198 0.53 80.024101 1.002 81.033302 1.1 83.048943 0.507 91.053978 0.44 93.033226 0.589 95.04895 5.251 97.02829 1.169 107.035103 1.934 111.04406 0.529 123.043968 4.101 134.046127 32.764999 141.054688 4.617 154.023041 0.676 154.052399 100.0 154.075073 0.449 154.082031 0.636 173.526154 0.417 294.101593 2.645 END IONS BEGIN IONS TITLE=CCMSLIB00010135892 PEPMASS=294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Islatravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 INCHIAUX=IKKXOSBHLYMWAE-QRPMWFLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135892 SCANS=6168 41.038494 1.863 43.017757 3.984 45.033424 1.73 51.022869 1.57 53.038445 3.878 55.017693 1.96 55.054092 1.292 65.038391 5.973 67.017647 4.97 67.054001 14.046 69.033264 5.065 71.012543 3.733 73.028221 1.175 80.024101 2.594 81.03334 1.726 91.053978 1.139 93.033127 1.281 95.04895 11.536 97.02832 0.799 107.035103 5.005 134.046127 84.807999 154.052414 100.0 173.526154 1.08 END IONS BEGIN IONS TITLE=CCMSLIB00010135893 PEPMASS=294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Islatravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 INCHIAUX=IKKXOSBHLYMWAE-QRPMWFLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135893 SCANS=6169 41.038563 0.479 43.017765 0.651 53.038376 0.444 55.017704 0.422 67.017632 1.859 67.054024 5.522 69.033249 2.088 71.012543 1.147 73.028183 0.565 81.033279 1.173 83.048943 0.541 91.053986 0.398 93.033279 0.628 95.04895 5.597 97.028297 1.246 111.04393 0.481 123.043968 4.371 134.046173 3.243 141.054626 1.873 154.023239 0.605 154.052399 100.0 154.075089 0.478 154.082108 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010135894 PEPMASS=294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Islatravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1 INCHIAUX=IKKXOSBHLYMWAE-QRPMWFLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135894 SCANS=6170 67.017662 0.595 67.054024 2.417 69.033226 0.84 71.012543 0.395 81.033295 0.544 91.053978 0.331 93.033272 0.48 95.048958 3.093 97.028267 0.681 111.044174 0.529 123.043976 3.722 134.046204 0.66 141.054703 4.617 154.022873 0.676 154.052399 100.0 154.075058 0.437 154.081955 0.636 294.101593 2.645 END IONS BEGIN IONS TITLE=CCMSLIB00010135895 PEPMASS=309.136 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=MCE-DRUG NAME=Delpazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1 INCHIAUX=QLUWQAFDTNAYPN-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135895 SCANS=6171 41.270454 0.123 42.033924 0.436 44.049549 0.607 51.022987 0.528 52.018246 0.15 53.038666 0.795 54.033878 0.119 57.033566 0.336 58.065052 0.452 59.770954 0.221 63.022942 0.214 65.038589 2.729 67.05426 0.128 71.060249 1.924 74.01506 0.209 74.930878 3.782 75.022926 1.52 76.018219 0.104 76.0308 0.127 77.038605 0.665 78.033836 0.225 78.046387 0.282 79.029099 0.159 80.0495 0.16 83.029137 1.013 84.036987 0.233 89.038567 0.69 90.033852 0.183 90.04641 0.679 91.041702 0.13 91.054245 8.417 92.049492 1.199 93.057335 0.222 95.029167 0.255 95.049179 2.319 96.036987 1.156 96.044426 1.244 97.04483 1.321 102.033875 0.15 103.041695 0.134 103.054268 0.888 104.049515 2.168 105.044777 0.521 105.05735 0.892 107.029137 1.076 108.03701 1.763 109.032181 0.123 109.04483 4.633 109.064896 0.13 110.040077 0.694 110.052666 1.105 110.060081 1.009 111.047913 1.833 111.060486 2.927 112.05574 1.692 113.039726 1.143 114.035103 0.103 116.049515 0.669 117.044724 0.175 117.057335 4.311 118.052582 0.185 118.065163 4.863 119.049202 0.264 119.060486 0.263 120.044472 0.161 121.044807 0.848 122.040077 2.126 122.052765 0.107 123.035316 0.692 123.047928 3.397 124.055786 1.57 128.049561 0.77 129.044739 0.567 129.057297 0.133 130.040009 0.172 130.065216 0.918 131.060471 0.668 134.060089 0.244 135.047943 2.066 136.043137 0.219 136.055771 9.054 137.027084 0.139 137.051025 0.496 137.063599 9.855 137.066772 0.129 138.058884 0.643 138.071396 12.715 138.073898 0.205 139.066666 1.575 142.052521 0.238 143.06044 0.452 144.068283 0.546 145.076126 0.931 146.060135 0.15 148.055801 1.519 149.05101 0.695 149.063675 0.236 149.707947 0.196 149.710876 0.106 149.713959 0.279 149.716568 0.455 149.719849 0.201 149.723709 0.127 150.058914 0.5 150.07135 0.149 151.066711 8.392 151.070358 0.103 152.074585 0.37 152.94487 1.093 155.037766 0.292 155.06044 0.272 156.068237 0.194 163.066742 2.08 164.06192 0.327 164.074799 0.224 165.046539 0.455 165.067001 0.103 165.071793 0.181 165.075241 0.444 165.079346 0.647 165.082382 62.143002 165.090607 0.445 165.095078 0.106 170.955505 0.676 173.521866 0.123 173.524231 0.281 173.526917 0.257 175.066849 0.206 177.08252 2.151 183.056717 0.243 188.965607 0.309 195.093063 0.711 204.056366 0.29 230.958893 0.633 237.06752 0.91 238.075104 0.844 239.027405 0.265 239.060303 0.123 239.064346 0.169 239.068756 0.601 239.071533 0.581 239.077332 1.153 239.082932 100.0 239.094254 0.496 239.09729 0.73 239.101196 0.267 248.969177 0.39 293.10556 0.248 294.113495 0.745 309.135651 44.035999 309.219696 0.362 END IONS BEGIN IONS TITLE=CCMSLIB00010135896 PEPMASS=309.136 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=MCE-DRUG NAME=Delpazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1 INCHIAUX=QLUWQAFDTNAYPN-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135896 SCANS=6172 42.033951 0.766 44.049549 1.163 57.033504 0.448 58.065052 0.866 71.060249 3.686 74.93087 4.178 91.054207 0.992 104.049789 0.423 111.048164 0.477 111.060577 0.812 117.057243 0.444 118.065109 1.285 123.047958 2.236 124.055809 1.464 135.048172 0.737 136.055847 1.295 137.05098 0.95 137.063553 2.197 138.058838 1.233 138.071457 5.614 139.066711 1.381 145.076477 0.722 148.055984 1.15 149.050919 0.831 150.059021 0.959 151.066742 9.487 152.94487 2.093 163.06665 1.138 164.075165 0.43 165.047714 0.871 165.082458 45.292 170.955505 1.296 173.527481 0.493 177.082611 1.6 183.056717 0.465 188.965607 0.593 195.093109 0.946 204.056366 0.555 230.958893 1.213 237.067551 1.204 238.074966 1.618 239.027405 0.508 239.083145 100.0 248.969177 0.748 293.10556 0.476 294.113495 1.427 309.135651 84.365997 309.219696 0.694 END IONS BEGIN IONS TITLE=CCMSLIB00010135897 PEPMASS=309.136 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=MCE-DRUG NAME=Delpazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1 INCHIAUX=QLUWQAFDTNAYPN-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135897 SCANS=6173 42.033951 1.692 44.04961 2.567 57.033504 0.99 58.065159 1.249 71.060349 4.68 74.930923 9.225 91.054207 2.191 104.049789 0.934 111.048164 1.053 111.060577 1.793 117.057243 0.979 118.065109 2.837 123.047913 4.936 124.055809 3.233 135.048172 1.628 136.055847 2.859 137.05098 2.098 137.063553 4.85 138.058838 2.722 138.071487 12.395 139.066711 3.05 145.076477 1.593 148.055984 2.54 149.050995 1.835 150.059021 2.117 151.066772 20.947001 152.944839 1.428 163.066681 2.513 164.075165 0.948 165.047913 1.924 165.082474 100.0 170.955627 1.33 177.082703 3.532 195.093384 2.088 237.067444 1.534 238.074707 1.628 239.082962 94.458 293.10556 1.05 END IONS BEGIN IONS TITLE=CCMSLIB00010135898 PEPMASS=309.136 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=MCE-DRUG NAME=Delpazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1 INCHIAUX=QLUWQAFDTNAYPN-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135898 SCANS=6174 71.060333 0.654 152.944595 0.844 170.955292 1.536 188.965607 0.703 204.056366 0.658 230.958893 1.438 239.082596 14.263 248.969177 0.886 309.135559 100.0 309.219696 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010135899 PEPMASS=309.136 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=MCE-DRUG NAME=Delpazolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1 INCHIAUX=QLUWQAFDTNAYPN-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135899 SCANS=6175 44.049477 0.966 58.064983 0.866 71.060181 3.686 74.930725 1.67 123.048111 0.65 138.071091 0.554 149.050766 0.464 151.066681 4.92 152.944977 2.093 163.06662 0.688 165.047424 0.578 165.082428 12.25 170.955673 1.281 173.527481 0.493 177.082367 0.587 183.056717 0.465 195.092773 0.753 237.067612 1.204 238.075089 1.618 239.027405 0.508 239.083282 100.0 294.113495 1.427 309.137054 4.86 END IONS BEGIN IONS TITLE=CCMSLIB00010135900 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135900 SCANS=6176 40.018272 0.135 41.026085 1.847 41.03867 0.103 42.033913 0.773 44.049553 1.221 45.033573 0.174 54.033863 0.265 55.041679 0.08 56.049507 16.594 56.051571 0.074 57.05735 0.075 58.065163 0.163 68.049591 0.059 70.065109 9.39 71.072937 0.071 72.044373 0.118 72.080757 3.854 82.06517 0.187 84.080818 0.171 85.052231 0.145 86.059959 0.237 98.060059 0.075 98.09642 0.137 100.065239 0.06 100.068558 0.056 100.07177 0.208 100.075661 62.789001 100.078705 0.631 100.082481 0.516 100.085068 0.056 100.087296 0.313 100.09079 0.269 117.057281 0.277 128.088577 0.066 128.093277 0.056 128.096481 0.126 128.101318 0.444 128.103836 0.176 128.106964 100.0 128.109375 1.633 128.111633 1.043 128.115692 1.219 128.124527 0.62 128.126801 0.051 128.129272 0.705 128.135452 0.232 128.141556 0.144 145.052307 0.109 149.710693 0.109 149.71254 0.115 149.715179 0.37 149.718109 0.306 160.075806 0.372 162.055176 0.245 173.517639 0.127 173.522018 0.177 173.525131 0.2 188.07077 0.546 273.160339 0.559 412.188568 0.135 486.17215 1.101 END IONS BEGIN IONS TITLE=CCMSLIB00010135901 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135901 SCANS=6177 56.049374 1.138 70.064949 1.357 72.080574 0.703 86.059845 0.246 98.096458 0.153 100.075523 33.921001 100.082718 0.639 100.087296 0.388 100.09079 0.333 128.106918 100.0 128.116058 1.511 128.124527 0.769 128.129272 0.875 128.135452 0.287 128.141556 0.179 149.720001 0.152 160.075882 0.273 162.055496 0.202 173.517639 0.158 173.524048 0.246 188.070786 0.67 273.160492 0.693 412.188568 0.167 486.17215 1.366 END IONS BEGIN IONS TITLE=CCMSLIB00010135902 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135902 SCANS=6178 100.075638 0.978 128.106888 100.0 128.11615 1.672 128.124527 0.871 128.129272 0.991 128.135025 0.291 412.188568 0.189 486.17215 1.547 END IONS BEGIN IONS TITLE=CCMSLIB00010135903 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135903 SCANS=6179 56.049374 1.854 70.064949 2.211 72.080574 1.146 86.059845 0.401 98.096458 0.249 100.075516 55.258999 100.082565 1.042 100.087296 0.632 100.09079 0.543 128.106903 100.0 128.116226 1.696 128.129272 0.905 149.720001 0.247 160.075882 0.445 162.055496 0.329 173.524048 0.4 188.070786 1.091 273.160675 0.369 END IONS BEGIN IONS TITLE=CCMSLIB00010135904 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135904 SCANS=6180 100.075607 3.594 100.083427 0.135 128.106964 100.0 128.11586 1.511 128.129272 0.746 128.135834 0.287 128.141556 0.179 173.517639 0.158 273.160431 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010135905 PEPMASS=389.151 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=MCE-DRUG NAME=Ridinilazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1 INCHI=InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30) INCHIAUX=UHQFBTAJFNVZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135905 SCANS=6181 43.237846 0.655 43.239994 0.778 50.015106 0.959 51.022942 11.149 53.038593 0.699 55.054314 0.527 58.960438 1.016 63.022915 1.362 64.03083 0.57 65.038551 0.888 74.015045 1.789 75.022865 11.506 76.018082 0.325 76.030678 1.493 77.038513 10.237 78.033775 1.13 78.046333 0.354 79.041611 3.487 80.049446 1.842 86.014961 0.425 87.022865 1.53 88.018143 0.245 89.038506 0.417 90.033798 0.364 91.041641 1.074 91.054131 2.651 92.049431 1.088 93.044777 0.315 95.049072 11.081 96.044373 0.342 98.015045 1.311 99.022881 0.885 100.018127 0.25 100.030746 0.571 101.038528 2.017 102.033791 0.62 102.046326 0.609 103.054146 0.69 105.044693 5.907 110.015038 0.298 111.022858 0.834 112.018051 0.285 113.038544 0.946 114.033867 0.555 114.046364 0.667 115.04158 0.336 115.054169 2.613 117.057213 0.367 117.069801 2.676 118.052528 1.344 119.049065 3.332 120.044319 0.399 122.015015 0.784 123.010246 0.324 123.022865 0.705 124.018188 0.297 124.030815 0.257 125.038521 1.653 126.046333 9.438 127.04158 1.074 127.054161 13.525 128.049408 15.825 129.044647 3.376 129.057114 0.549 130.039932 0.581 130.064926 0.324 131.99942 0.294 134.01503 0.304 135.022858 0.515 136.018112 0.529 137.038513 0.898 138.033768 0.88 139.041611 0.317 139.05426 0.4 140.049454 3.677 141.057251 1.111 142.052536 0.631 143.049179 0.38 143.06044 1.068 145.064728 18.754999 146.015121 0.407 146.059982 6.568 147.010269 0.3 147.022797 0.395 148.018188 0.344 148.03067 0.541 149.038513 0.62 149.716095 1.288 149.717606 0.626 150.046356 1.217 151.041595 0.366 151.05423 0.627 152.049423 1.312 152.062164 0.231 153.044708 0.644 153.057251 9.415 154.052933 0.342 154.057571 0.634 154.062225 1.256 154.065063 100.0 154.072479 0.661 154.98494 0.356 155.060303 10.481 157.052139 0.252 161.038605 1.498 162.033829 0.343 162.046417 0.389 163.054245 1.142 164.049469 3.76 165.044785 0.551 165.057266 0.322 166.052658 0.67 166.065201 0.411 167.06044 6.621 168.068237 11.399 169.064789 0.632 169.071854 0.237 169.076065 6.742 170.015198 0.356 170.060135 2.24 172.075516 0.245 173.038727 0.41 173.52002 0.524 173.522079 0.676 173.524628 0.813 174.034042 0.268 174.046494 2.905 175.041763 1.47 175.054352 0.602 176.049576 0.376 176.062119 1.01 177.044907 0.333 177.057465 0.791 178.052643 0.315 178.065186 0.622 179.060501 9.489 180.05571 0.488 180.068253 4.24 181.063675 0.49 181.076065 48.984001 182.071335 0.23 185.038651 0.792 185.070999 0.286 186.033844 0.713 186.046402 0.609 187.041672 0.657 187.054321 1.024 188.049561 4.249 189.044785 0.804 189.057343 1.101 190.052505 0.236 190.06514 1.885 191.060364 0.98 191.072998 0.235 192.068222 0.49 193.063797 2.221 194.060226 1.6 194.07135 18.632 195.055466 0.435 195.068726 0.281 195.079163 44.002998 196.086975 2.211 199.041687 1.163 200.0495 0.455 200.061844 0.294 201.057434 3.496 202.052658 0.65 202.065247 1.738 202.07785 0.273 203.060486 1.715 203.072983 1.68 204.055771 0.761 204.068344 0.395 204.080902 1.411 205.076157 2.554 206.071487 1.725 206.084122 0.3 207.079163 2.362 208.087219 0.556 212.106903 1.962 213.057175 0.334 214.065399 0.448 215.060486 0.698 216.068298 0.653 217.063492 0.247 217.076111 0.35 218.07135 0.249 218.084167 0.245 227.060699 0.384 228.068268 0.328 229.076202 2.704 230.07132 0.859 230.084076 1.909 231.079346 1.284 231.091736 2.89 232.087082 7.744 233.094543 1.145 239.060532 0.784 240.068359 0.461 241.063675 0.299 241.076279 0.694 242.071289 0.695 242.083893 0.501 243.079086 1.6 244.086945 0.873 245.094833 2.432 254.071487 1.824 255.079193 1.047 256.087036 7.318 257.082275 0.68 257.094788 7.576 258.086853 0.507 258.090057 1.265 258.102661 88.143997 258.118683 0.383 258.133972 0.415 259.09787 0.254 265.063782 0.435 266.071503 0.605 267.079285 1.562 268.074249 0.381 268.087158 2.1 269.082489 0.442 269.092896 0.758 270.091187 0.858 281.082428 0.582 282.090393 3.438 283.098114 10.737 284.099243 0.359 284.105896 31.764999 285.113739 26.429001 285.150238 0.425 291.079803 0.244 293.082581 0.423 294.089996 0.384 310.109436 0.756 311.116516 1.925 312.124939 0.662 362.139618 1.09 374.128174 0.51 388.143188 0.709 389.15094 38.179001 END IONS BEGIN IONS TITLE=CCMSLIB00010135906 PEPMASS=389.151 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=MCE-DRUG NAME=Ridinilazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1 INCHI=InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30) INCHIAUX=UHQFBTAJFNVZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135906 SCANS=6182 43.237846 1.716 43.239994 2.038 55.054314 1.38 58.960438 2.662 65.038452 1.559 78.03376 2.96 79.04158 7.09 80.049568 1.549 91.054008 3.538 105.044662 3.525 127.054459 1.35 129.056946 1.438 140.049576 2.079 145.064774 5.106 153.05719 2.04 154.065094 59.701 154.98494 0.933 155.060272 3.478 164.049057 1.396 167.060516 1.761 168.068268 3.422 169.075836 2.926 173.52002 1.373 173.524826 2.128 179.060822 2.698 180.068466 3.016 181.076172 29.465 191.060272 1.536 194.071609 6.526 195.079269 22.702999 207.079071 6.187 208.087494 1.455 212.106903 5.139 231.091446 3.891 232.087082 2.868 233.094131 2.999 243.078781 1.658 244.086929 2.285 245.094803 6.371 256.087158 1.927 257.094513 4.682 258.102753 67.960999 258.133972 1.086 268.087555 1.463 269.092896 1.986 270.091553 2.246 283.098236 8.316 284.106018 25.671 285.113922 28.805 285.150238 1.113 310.109436 1.981 311.116516 5.043 312.124939 1.735 362.139618 2.854 374.128174 1.335 388.143188 1.858 389.15094 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135907 PEPMASS=389.151 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=MCE-DRUG NAME=Ridinilazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1 INCHI=InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30) INCHIAUX=UHQFBTAJFNVZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135907 SCANS=6183 43.237846 2.311 43.240116 1.591 55.054314 1.859 58.960484 1.826 79.041687 1.709 80.04966 1.269 91.054245 4.493 105.044777 1.427 154.065186 22.691 154.98494 1.257 173.52002 1.85 181.076263 25.316 194.071579 2.893 195.079361 13.705 207.078979 3.451 233.094055 1.944 245.094742 3.266 258.102936 37.207001 258.133972 1.464 268.086792 1.971 283.098297 3.467 284.106384 10.85 285.113983 38.808998 285.150238 1.5 310.108643 1.59 311.116394 2.044 362.140106 2.967 388.145142 1.307 389.151062 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135908 PEPMASS=389.151 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=MCE-DRUG NAME=Ridinilazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1 INCHI=InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30) INCHIAUX=UHQFBTAJFNVZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135908 SCANS=6184 43.239922 2.038 91.053627 3.538 212.106903 5.139 389.150848 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135909 PEPMASS=389.151 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=MCE-DRUG NAME=Ridinilazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1 INCHI=InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30) INCHIAUX=UHQFBTAJFNVZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135909 SCANS=6185 58.960415 3.917 65.038452 2.295 78.03376 4.356 79.041565 10.432 80.049515 2.28 91.054276 3.215 105.044624 5.186 127.054459 1.986 129.056946 2.116 140.049576 3.059 145.064774 7.513 153.05719 3.002 154.065063 87.847 155.060272 5.118 164.049057 2.054 167.060516 2.592 168.068268 5.036 169.075836 4.305 173.524826 3.131 179.060822 3.969 180.068466 4.438 181.076111 43.355 191.060272 2.261 194.071609 9.603 195.079224 33.405998 207.079117 9.103 208.087494 2.141 231.091446 5.726 232.087082 4.221 233.094177 4.413 243.078781 2.439 244.086929 3.363 245.094818 9.374 256.087158 2.835 257.094513 6.89 258.102661 100.0 268.088318 2.072 269.092896 2.922 270.091553 3.305 283.098206 12.237 284.105896 37.773998 285.113831 28.999001 310.109924 2.914 311.116547 7.421 312.124939 2.553 362.139221 4.2 374.128174 1.964 388.142151 2.734 389.150787 22.041 END IONS BEGIN IONS TITLE=CCMSLIB00010135910 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135910 SCANS=6186 42.03389 0.073 43.017933 0.153 44.009781 0.123 44.012146 0.155 45.033588 0.074 46.995125 0.069 50.015141 0.306 51.022957 13.338 53.038609 2.282 54.019341 0.209 54.033909 0.054 55.017868 3.143 55.041656 0.071 56.013123 2.074 63.022907 5.261 64.018158 3.799 65.038567 0.095 67.017853 0.071 67.054214 0.069 74.005913 0.508 75.022873 0.121 76.030777 0.076 77.038544 9.527 77.041092 0.09 78.046387 0.219 79.017822 0.133 79.054184 3.268 80.049431 0.098 81.033447 1.669 89.038574 1.336 90.030411 0.076 90.033798 29.660999 90.036339 0.438 90.038918 0.05 91.054169 1.017 92.025642 0.151 92.049477 0.553 95.04911 11.151 95.052261 0.106 97.039627 0.484 98.047325 0.081 102.000809 0.218 102.033844 0.231 103.041626 0.075 104.025681 1.21 104.049469 5.92 105.033501 6.923 105.044693 1.751 105.057259 0.192 106.065155 0.221 107.044006 0.088 107.049072 46.631001 107.053352 0.464 107.056107 0.345 107.065758 0.191 108.044357 0.231 116.0495 10.734 116.053238 0.092 117.057335 0.264 118.028702 0.408 118.052635 0.077 118.065186 0.141 119.036575 0.33 119.049095 1.84 119.060448 0.06 120.044403 1.447 120.056992 0.519 121.064644 0.226 128.049408 0.089 129.044662 0.214 130.028778 4.248 130.040009 1.921 130.06517 0.164 131.060394 0.773 132.038071 0.194 132.044403 34.208 132.046814 0.324 132.050247 0.248 132.053467 0.052 132.068207 0.167 133.052124 0.068 133.064911 0.154 133.076126 0.134 134.060028 0.625 135.067871 0.765 137.04718 0.188 143.060425 13.215 143.067047 0.1 144.037659 0.086 144.044434 21.419001 144.051147 0.183 144.055542 0.571 145.039566 0.073 145.063446 0.104 145.075974 0.153 146.014938 0.066 146.017288 0.183 146.023651 31.421 146.026566 0.094 146.030457 0.3 146.032654 0.086 146.034622 0.26 146.047394 0.072 146.059998 0.414 147.044052 1.572 147.055298 1.006 148.021591 0.086 148.075607 0.553 149.023178 0.717 149.711823 0.111 149.715714 0.309 149.71785 0.145 150.000763 0.074 150.055038 1.68 151.021149 0.29 153.036819 1.119 153.070267 0.113 155.060379 0.088 157.039978 0.061 158.047623 0.052 159.055344 0.737 160.063232 1.074 161.071014 1.223 162.000961 0.084 162.055038 1.399 163.050125 0.2 164.034409 0.123 170.071426 0.06 170.09639 0.68 171.055466 0.143 173.071136 10.215 173.518936 0.177 173.521896 0.15 173.524399 0.185 173.530579 0.136 174.078934 0.838 175.05043 1.71 175.086823 0.477 177.066086 0.138 185.034683 0.11 186.06636 0.381 187.074127 0.313 188.076965 0.055 188.082031 3.778 189.01178 0.07 190.097473 0.691 191.061295 0.12 191.081635 3.99 200.082138 0.237 201.05365 0.198 202.097549 0.722 205.043243 0.162 215.06929 0.469 216.028137 0.304 216.03775 0.24 216.047668 0.065 216.053833 0.137 216.061081 0.267 216.064774 0.731 216.067169 0.562 216.077011 100.0 216.086853 0.457 216.08931 0.656 216.092941 0.204 216.096405 0.17 216.103241 0.087 216.116089 0.336 216.126022 0.405 216.139786 0.124 217.080215 0.079 220.055054 0.137 230.038437 0.058 230.092529 0.271 231.046356 0.128 248.04895 4.768 289.052032 4.607 290.021912 0.121 290.059814 5.508 291.113159 0.159 308.139618 0.403 396.101471 7.473 END IONS BEGIN IONS TITLE=CCMSLIB00010135911 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135911 SCANS=6187 44.009781 0.248 44.012146 0.313 54.020538 0.248 77.038704 0.411 79.054161 0.593 91.054161 2.048 95.049095 1.449 107.049034 47.938999 107.056213 0.694 107.065758 0.385 116.049294 0.434 119.049095 3.705 120.044373 0.343 120.056992 1.045 121.064644 0.455 130.028671 1.607 132.044464 6.693 133.064911 0.311 134.060013 0.974 135.067871 1.541 143.060379 6.551 144.044418 7.131 146.023666 15.207 146.059952 0.672 147.044052 3.166 148.075607 1.113 149.023178 1.444 149.711182 0.223 150.055099 1.168 151.021149 0.584 153.036819 2.253 153.070267 0.227 159.055313 0.633 160.063492 0.529 161.070984 2.462 162.055084 1.402 163.049927 0.348 170.09639 1.369 173.071121 12.778 173.518936 0.357 173.530579 0.275 174.078964 1.174 175.050446 3.021 175.086823 0.961 186.066299 0.35 187.074051 0.631 188.082031 4.326 190.097473 1.392 191.061295 0.241 191.081589 8.036 200.082306 0.478 202.097275 0.635 205.043182 0.297 215.069321 0.917 216.028137 0.613 216.03775 0.483 216.077026 100.0 216.116089 0.677 216.126022 0.815 216.139786 0.249 220.055054 0.276 230.092148 0.309 248.049103 4.517 289.052063 9.279 290.021912 0.243 290.059814 7.824 308.139618 0.811 396.101471 15.051 END IONS BEGIN IONS TITLE=CCMSLIB00010135912 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135912 SCANS=6188 54.020538 0.262 77.038704 0.435 79.054161 0.627 91.054146 2.167 95.049126 1.533 107.049049 50.733002 107.056152 0.735 107.065773 0.408 116.049294 0.459 119.049118 3.921 120.044373 0.363 120.056931 1.105 121.064644 0.482 130.028641 1.7 132.044449 7.083 133.064911 0.329 134.060089 1.031 135.067871 1.631 143.06041 6.933 144.044434 7.547 146.023682 16.094 146.059952 0.711 147.044098 2.217 148.075684 1.178 149.023239 1.379 149.711182 0.236 150.055054 1.236 151.021301 0.618 153.03688 0.855 153.070267 0.24 159.055313 0.67 160.063492 0.56 161.07103 2.606 162.055069 1.483 163.049927 0.368 170.096741 1.017 173.071136 13.523 173.517502 0.268 174.07901 1.243 175.05043 3.197 175.087067 0.761 186.066299 0.37 187.074295 0.668 188.082047 4.578 190.097321 0.681 191.061295 0.255 191.081619 8.504 200.082245 0.506 202.097504 0.672 205.043182 0.314 215.069473 0.971 216.028046 0.649 216.037918 0.49 216.077103 100.0 216.116211 0.621 216.126007 0.735 216.139786 0.264 248.04924 1.947 289.052246 1.063 290.059845 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010135913 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135913 SCANS=6189 44.009781 1.648 44.012146 2.081 107.048569 2.977 149.022537 1.769 170.09613 6.206 173.519135 2.375 216.076492 5.482 290.059143 4.784 396.101501 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135914 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135914 SCANS=6190 91.054207 0.698 95.048973 0.367 107.049019 42.138 107.056274 0.64 107.065742 0.355 119.049065 2.315 120.05719 0.331 121.064651 0.405 130.028809 0.259 132.04454 0.772 134.059891 0.571 135.067871 0.908 143.060257 1.276 144.044281 1.14 146.023621 2.403 147.044022 3.166 148.075516 0.851 149.023239 1.444 150.055313 0.235 151.020981 0.507 153.036789 2.253 161.070938 1.78 162.05513 0.22 170.096329 1.369 173.071091 4.046 173.530579 0.275 174.078873 0.708 175.050461 0.955 175.086639 0.961 187.073395 0.24 188.081985 1.589 190.097549 1.392 191.081482 2.698 200.082382 0.322 202.096832 0.331 215.069138 0.786 216.028229 0.588 216.037598 0.483 216.076965 100.0 216.115997 0.677 216.126038 0.815 220.055054 0.276 230.092148 0.309 248.049057 4.517 289.052032 9.279 290.021912 0.243 290.059875 7.824 308.139618 0.811 396.10144 3.349 END IONS BEGIN IONS TITLE=CCMSLIB00010135915 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135915 SCANS=6191 54.020538 0.262 77.038704 0.435 79.054161 0.627 91.054146 2.167 95.049126 1.533 107.049049 50.733002 107.056152 0.735 107.065773 0.408 116.049294 0.459 119.049118 3.921 120.044373 0.363 120.056931 1.105 121.064644 0.482 130.028641 1.7 132.044449 7.083 133.064911 0.329 134.060089 1.031 135.067871 1.631 143.06041 6.933 144.044434 7.547 146.023682 16.094 146.059952 0.711 147.044098 2.217 148.075684 1.178 149.023239 1.379 150.055054 1.236 151.021301 0.618 153.03688 0.855 153.070267 0.24 159.055313 0.67 160.063492 0.56 161.07103 2.606 162.055069 1.483 163.049927 0.368 170.096741 1.017 173.071136 13.523 173.517502 0.268 174.07901 1.243 175.05043 3.197 175.087067 0.761 186.066299 0.37 187.074295 0.668 188.082047 4.578 190.097321 0.681 191.061295 0.255 191.081619 8.504 200.082245 0.506 202.097504 0.672 205.043182 0.314 215.069473 0.971 216.028046 0.649 216.037918 0.49 216.077103 100.0 216.116211 0.621 216.126007 0.735 216.139786 0.264 248.04924 1.947 289.052246 1.063 290.059845 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010135916 PEPMASS=396.101 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=MCE-DRUG NAME=Balaglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O INCHI=InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26) INCHIAUX=IETKPTYAGKZLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135916 SCANS=6192 44.009781 1.648 44.012146 2.081 107.048569 2.977 149.022537 1.769 170.09613 6.206 216.076492 5.482 290.059143 4.784 396.101501 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135917 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135917 SCANS=6193 41.038666 0.978 42.033897 2.034 43.05426 2.296 44.049545 2.045 50.01511 1.845 51.022942 53.153999 53.038605 2.627 55.054222 17.917999 56.049484 4.358 57.069889 4.493 60.044399 2.571 63.022854 0.95 65.038506 1.472 68.049438 3.881 70.065063 93.111 71.048965 1.528 71.072891 11.994 72.04435 1.225 75.022972 0.698 76.030769 0.682 77.038513 40.161999 85.075958 3.737 86.096336 58.799999 89.038597 0.676 91.054169 6.632 93.069839 2.225 95.04908 41.457001 95.060341 2.509 97.075951 1.902 102.046318 3.822 103.054146 100.0 103.058098 0.816 105.044685 7.035 109.075829 0.84 112.086884 67.410004 114.091316 54.624001 114.102539 1.661 115.054184 1.956 115.086205 1.559 120.080742 30.045 125.070808 0.74 127.086578 1.007 140.081863 2.056 141.102188 0.783 142.086624 3.445 142.097473 0.73 149.706299 1.401 149.715485 4.486 149.718033 1.469 149.720139 2.025 149.727203 1.395 152.081818 2.665 154.097382 5.661 169.108444 51.081001 173.515244 1.579 173.519882 3.063 173.521881 2.613 173.525604 3.212 173.531998 2.413 180.076859 1.615 197.103455 6.324 198.124344 1.961 239.151596 1.887 240.145935 9.616 257.17337 1.647 312.130951 17.451 329.158691 2.439 589.311646 3.285 END IONS BEGIN IONS TITLE=CCMSLIB00010135918 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135918 SCANS=6194 55.054062 5.301 70.064949 31.417 71.048912 2.599 86.096321 100.0 112.086914 7.821 114.0914 9.899 115.086205 2.651 120.080734 29.662001 142.0867 5.859 149.715988 3.696 154.09729 5.618 169.108414 16.191999 173.515244 2.685 173.51947 5.209 173.531998 4.103 197.103561 7.235 198.124344 3.334 239.151596 3.21 240.14621 12.463 257.17337 2.801 312.132507 11.116 329.158691 4.148 589.311646 5.586 END IONS BEGIN IONS TITLE=CCMSLIB00010135919 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135919 SCANS=6195 55.054062 5.301 70.064835 31.417 71.048912 2.599 86.0961 100.0 112.08667 7.821 114.091087 9.899 115.086205 2.651 120.080482 29.662001 149.715988 3.696 154.09729 5.618 169.108276 16.191999 173.519577 4.304 197.103241 7.235 198.124344 3.334 240.145721 12.463 257.17337 2.801 END IONS BEGIN IONS TITLE=CCMSLIB00010135921 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135921 SCANS=6197 70.065269 13.554 86.096596 100.0 112.08725 7.18 114.091789 9.793 120.081207 19.782 142.0867 7.321 169.109116 3.728 173.515244 3.355 173.519379 6.508 197.104431 3.419 239.151596 4.011 240.147598 5.575 312.132507 13.889 329.158691 5.183 END IONS BEGIN IONS TITLE=CCMSLIB00010135922 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135922 SCANS=6198 55.054062 5.301 70.064835 31.417 71.048912 2.599 86.096085 100.0 112.08667 7.821 114.091087 9.899 115.086205 2.651 120.080482 29.662001 154.09729 5.618 169.108276 16.191999 173.519577 4.304 197.103241 7.235 198.124344 3.334 240.145721 12.463 257.17337 2.801 END IONS BEGIN IONS TITLE=CCMSLIB00010135924 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135924 SCANS=6200 70.065269 13.554 86.096634 100.0 112.08725 7.18 114.091789 9.793 120.081207 19.782 142.0867 7.321 169.109116 3.728 173.515244 3.355 197.104431 3.419 239.151596 4.011 240.147598 5.575 312.132507 13.889 329.158691 5.183 END IONS BEGIN IONS TITLE=CCMSLIB00010135925 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135925 SCANS=6201 40.030815 0.21 41.026066 0.423 41.0387 0.145 42.033905 0.431 46.968166 0.152 50.015144 0.515 51.022945 1.925 52.018192 0.431 53.002209 1.536 53.026043 0.247 54.033836 2.688 62.015072 0.408 62.751911 0.183 63.022907 4.84 65.025955 0.653 65.038544 9.272 66.033791 0.346 66.046364 18.945999 66.048439 0.256 67.041603 0.706 74.015053 1.235 75.022881 26.32 75.025383 0.339 76.030701 0.576 77.038506 0.533 78.03376 1.444 84.983894 1.949 86.999535 0.219 87.022903 0.459 88.030708 0.365 89.038551 6.051 92.049416 5.863 93.033463 0.936 93.057243 82.917 93.060349 1.175 93.063683 0.181 94.041245 0.277 95.049057 0.311 103.054199 0.697 107.004463 0.183 110.999542 3.213 111.044083 0.261 113.038666 0.189 114.046425 0.826 115.049431 0.408 115.054207 67.639 115.057861 0.562 115.060379 0.292 117.070007 0.16 121.020103 0.231 127.018265 0.493 127.054237 1.341 128.020401 0.462 128.02327 0.148 128.025986 100.0 128.028458 2.142 128.030746 0.956 128.033386 0.257 128.035721 0.679 128.043091 0.611 128.048111 0.403 129.010101 7.542 129.013031 0.152 130.041412 0.193 131.049164 8.187 133.020172 1.51 142.041351 14.36 143.049149 6.552 144.05719 0.569 145.064819 5.608 149.015106 4.202 149.715302 0.765 149.717865 0.327 155.060364 2.777 159.044098 0.644 161.015152 0.431 161.059708 1.442 170.036423 0.964 171.035522 0.303 171.044113 45.089001 173.517319 0.333 173.521759 0.279 173.524261 0.493 173.527298 0.357 173.531784 0.287 179.025803 0.763 188.046982 1.91 189.010117 10.524 189.054718 10.972 189.059875 0.152 195.020721 0.274 197.036331 2.326 205.005096 0.205 207.020737 5.239 223.015732 1.306 233.000046 0.163 250.990463 0.157 250.995239 0.442 250.998489 0.538 251.010468 78.476997 251.022781 0.262 251.025925 0.526 251.029861 0.17 251.040634 0.341 269.021423 0.488 378.030609 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010135926 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135926 SCANS=6202 93.05722 12.284 115.054146 26.471001 128.025818 100.0 128.035721 1.564 128.043091 1.408 128.048111 0.928 131.04921 1.15 142.04158 0.615 143.049118 6.775 144.057526 0.79 145.064804 7.287 149.015213 0.6 149.714828 1.418 155.060364 3.532 161.059692 2.815 171.044113 42.175999 173.517319 0.768 173.52771 0.822 173.531784 0.66 188.047089 1.252 189.010132 10.16 189.054703 25.284 197.036331 5.361 207.020645 7.227 223.015686 1.005 251.010529 93.650002 251.040634 0.786 269.021423 1.125 378.030609 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010135927 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135927 SCANS=6203 128.025772 100.0 128.035614 1.446 128.04306 1.329 128.048111 0.928 149.714386 1.418 173.531784 0.66 251.010498 93.650002 269.022156 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010135928 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135928 SCANS=6204 93.05722 29.125 115.054146 62.764 128.026062 93.682999 131.04921 2.726 142.04158 1.459 143.049118 16.063999 144.057526 1.872 145.064804 17.277 149.015213 1.422 149.715546 2.021 155.060364 8.374 161.059692 6.674 171.044113 100.0 173.52771 1.949 188.047089 2.969 189.010132 24.089001 189.054703 59.948002 197.036331 12.711 207.020645 17.135 223.015686 2.383 251.01062 60.367001 251.040634 1.864 269.019867 2.204 END IONS BEGIN IONS TITLE=CCMSLIB00010135929 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135929 SCANS=6205 128.025772 100.0 128.035828 1.654 128.043121 1.489 173.517319 0.813 251.010529 77.369003 269.022095 0.978 378.030609 1.401 END IONS BEGIN IONS TITLE=CCMSLIB00010135930 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135930 SCANS=6206 128.025772 100.0 128.035614 1.446 128.04306 1.329 128.048111 0.928 149.714386 1.418 251.010513 93.650002 269.022156 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010135931 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135931 SCANS=6207 93.057281 29.125 115.054199 62.764 128.026108 93.682999 131.04921 2.726 142.04158 1.459 143.049164 16.063999 144.057526 1.872 145.064819 17.277 149.015213 1.422 149.715546 2.021 155.060349 8.374 161.059799 6.674 171.044128 100.0 173.52771 1.949 188.047089 2.969 189.010162 24.089001 189.054688 59.948002 197.036407 12.711 207.020691 17.135 223.015686 2.383 251.010529 60.367001 251.040634 1.864 269.019867 2.204 END IONS BEGIN IONS TITLE=CCMSLIB00010135932 PEPMASS=378.029 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=MCE-DRUG NAME=Naphthol AS-E phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O INCHI=InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) INCHIAUX=RQAQWBFHPMSXKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135932 SCANS=6208 128.025787 100.0 128.035828 1.654 128.043121 1.489 173.517319 0.813 251.010529 77.369003 269.022095 0.978 378.030609 1.401 END IONS BEGIN IONS TITLE=CCMSLIB00010135933 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135933 SCANS=6209 42.03389 0.048 50.015141 1.439 51.004112 20.577 51.022945 7.964 52.018192 0.068 57.013508 15.618 57.015652 0.049 61.007259 0.323 62.015099 0.135 63.022881 7.546 68.979309 0.396 70.021317 0.125 73.996201 0.042 74.015053 0.101 75.000793 0.074 75.004036 30.457001 75.006493 0.255 77.019676 1.148 79.028976 0.046 81.013458 2.377 83.029099 0.069 88.985535 0.109 92.979279 0.064 93.013428 0.873 94.994942 0.634 99.004036 0.061 101.012238 0.08 101.015694 0.492 101.019669 100.0 101.022995 0.877 101.025841 0.186 101.028191 0.089 111.023987 0.734 113.019638 0.731 122.999535 0.22 125.993393 0.095 131.030182 0.8 138.033813 0.131 139.029022 0.182 141.014526 9.753 141.02095 0.075 141.025757 3.956 143.983917 0.27 144.984955 0.193 144.988373 0.058 144.991714 28.466999 144.998428 0.188 145.001907 0.135 149.716049 0.246 150.010498 0.082 151.041595 0.41 161.00264 0.061 165.044693 0.72 166.052505 0.224 167.036575 0.05 168.044434 0.07 173.518021 0.149 173.520294 0.158 173.523773 0.18 173.528442 0.129 173.530579 0.125 174.010544 0.643 178.005371 0.711 186.010574 0.341 193.063538 0.055 194.034866 0.05 194.04747 0.413 195.030136 0.137 195.055313 0.052 201.021164 0.073 202.005585 0.134 203.000732 0.154 220.016144 0.101 220.050613 0.173 229.016373 0.594 256.0271 4.073 435.989563 0.825 END IONS BEGIN IONS TITLE=CCMSLIB00010135934 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135934 SCANS=6210 101.019531 24.068001 141.014496 17.273001 144.991714 100.0 145.001907 1.388 173.518021 1.532 173.520294 1.627 173.528442 1.324 173.530579 1.281 256.027679 2.763 435.989563 8.469 END IONS BEGIN IONS TITLE=CCMSLIB00010135935 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135935 SCANS=6211 144.99173 100.0 173.521179 8.318 435.98877 10.412 END IONS BEGIN IONS TITLE=CCMSLIB00010135936 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135936 SCANS=6212 101.019539 25.836 141.014481 18.541 144.991714 100.0 173.519699 1.58 256.027527 2.917 END IONS BEGIN IONS TITLE=CCMSLIB00010135937 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135937 SCANS=6213 141.014633 15.51 144.99173 100.0 173.518021 14.194 173.530579 11.866 435.989746 78.452003 END IONS BEGIN IONS TITLE=CCMSLIB00010135938 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135938 SCANS=6214 101.019501 5.337 141.014511 15.167 144.99173 100.0 145.001907 1.388 173.519852 1.347 173.528442 1.324 256.027802 2.763 END IONS BEGIN IONS TITLE=CCMSLIB00010135941 PEPMASS=435.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=209410-46-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135941 SCANS=6217 101.019478 5.337 141.014511 15.167 144.991714 100.0 145.001907 1.388 173.528442 1.324 256.027802 2.763 END IONS BEGIN IONS TITLE=CCMSLIB00010135942 PEPMASS=470.098 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=MCE-DRUG NAME="(2S,3R)-Voruciclib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m0/s1 INCHIAUX=MRPGRAKIAJJGMM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135942 SCANS=6218 44.049385 100.0 70.064835 26.778 96.080406 13.787 173.513535 7.236 173.51973 11.824 173.528259 14.207 173.530869 12.406 409.045837 10.648 427.057343 17.021 470.098816 50.206001 END IONS BEGIN IONS TITLE=CCMSLIB00010135943 PEPMASS=470.098 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=MCE-DRUG NAME="(2S,3R)-Voruciclib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m0/s1 INCHIAUX=MRPGRAKIAJJGMM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135943 SCANS=6219 44.049393 100.0 70.064835 26.778 96.080406 13.787 409.045197 9.399 END IONS BEGIN IONS TITLE=CCMSLIB00010135944 PEPMASS=470.098 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=MCE-DRUG NAME="(2S,3R)-Voruciclib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m0/s1 INCHIAUX=MRPGRAKIAJJGMM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135944 SCANS=6220 173.51973 23.551001 173.531235 18.881001 470.098816 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135945 PEPMASS=470.098 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=MCE-DRUG NAME="(2S,3R)-Voruciclib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m0/s1 INCHIAUX=MRPGRAKIAJJGMM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135945 SCANS=6221 44.049377 100.0 70.064835 30.941999 96.080399 10.017 173.513535 8.806 173.530594 15.097 409.046417 12.958 427.057343 20.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010135946 PEPMASS=470.098 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=MCE-DRUG NAME="(2S,3R)-Voruciclib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m0/s1 INCHIAUX=MRPGRAKIAJJGMM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135946 SCANS=6222 44.049385 100.0 70.064835 26.778 96.080406 13.787 409.045197 9.399 END IONS BEGIN IONS TITLE=CCMSLIB00010135948 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=IPI-549 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 INCHIAUX=XUMALORDVCFWKV-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135948 SCANS=6224 51.022984 4.286 52.0182 4.461 53.013466 1.592 78.033798 9.218 79.02903 3.39 97.039619 28.129 105.044708 9.826 106.039963 32.986 106.042137 1.038 109.039658 2.091 133.050888 2.708 149.708069 1.97 149.714264 5.077 149.716721 5.837 150.04631 0.83 152.061951 1.807 161.045837 100.0 163.05426 1.442 164.049561 1.727 165.070129 1.036 173.517761 2.419 173.522095 3.697 173.524475 4.252 173.530807 2.482 179.056549 42.529999 179.060776 1.286 187.054459 1.935 188.049789 0.845 189.070236 1.11 195.091904 1.207 206.071671 1.114 208.063217 1.512 216.080887 1.18 220.08725 1.074 230.096817 1.794 240.080902 1.016 249.089966 9.077 254.09668 3.073 258.091858 1.676 276.114594 3.769 284.095062 1.752 326.117065 0.87 326.129303 36.819 336.113159 1.1 337.12149 22.674 352.142517 2.234 352.146942 2.411 353.141022 4.567 529.210876 12.399 END IONS BEGIN IONS TITLE=CCMSLIB00010135949 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=IPI-549 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 INCHIAUX=XUMALORDVCFWKV-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135949 SCANS=6225 149.708069 5.176 161.045883 35.562 173.517761 6.355 173.52478 11.17 173.530807 6.518 179.056625 100.0 249.090103 7.936 276.114594 9.9 326.130005 64.640999 337.122223 38.216999 352.142517 5.869 352.146942 6.334 353.141022 11.997 529.210876 32.57 END IONS BEGIN IONS TITLE=CCMSLIB00010135950 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=IPI-549 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 INCHIAUX=XUMALORDVCFWKV-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135950 SCANS=6226 161.045883 35.562 173.52478 11.17 173.530807 6.518 179.056625 100.0 249.090103 7.936 276.114594 9.9 326.130005 64.640999 337.122223 38.216999 352.142517 5.869 352.146942 6.334 353.141022 11.997 END IONS BEGIN IONS TITLE=CCMSLIB00010135951 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=IPI-549 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 INCHIAUX=XUMALORDVCFWKV-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135951 SCANS=6227 149.708069 15.891 173.517761 19.513 529.210876 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135952 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=IPI-549 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 INCHIAUX=XUMALORDVCFWKV-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135952 SCANS=6228 161.045883 35.562 173.52478 11.17 179.056686 100.0 249.090317 7.936 276.115601 9.9 326.130066 60.193001 337.122253 36.098999 352.142517 5.869 353.141479 10.306 END IONS BEGIN IONS TITLE=CCMSLIB00010135953 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135953 SCANS=6229 55.054245 2.675 56.049492 0.541 65.038567 1.638 67.054207 0.338 68.049545 0.517 78.046524 0.972 79.041595 0.193 79.054245 0.774 80.049484 0.424 81.057358 0.435 82.064949 0.634 91.054123 0.745 92.049423 1.783 94.065025 1.747 96.04435 0.841 97.052223 0.629 104.049423 1.239 104.062126 0.48 105.057281 2.392 106.06517 2.383 109.052177 0.603 111.044334 0.478 115.054169 0.665 117.057426 0.421 117.069855 0.812 118.065132 4.827 118.077583 0.896 119.036789 1.398 119.07296 5.07 120.04438 13.198 120.080849 0.836 121.052223 1.936 122.060066 2.927 130.065231 0.7 131.049149 0.63 131.073135 0.467 132.044449 7.621 132.080795 6.048 133.052261 2.999 134.060028 42.459999 144.080872 1.888 144.991699 0.729 145.06488 1.292 146.06012 6.125 146.072891 1.336 146.096436 23.139 146.106522 0.49 147.067871 3.642 147.104263 33.368 148.075958 0.819 149.702988 0.275 149.709427 0.467 149.71315 0.417 149.716019 1.495 149.718124 0.937 149.721207 0.217 149.724716 0.478 158.09639 1.18 159.104218 0.598 160.075714 10.893 160.112228 0.726 172.076096 0.571 172.11232 3.385 173.514984 0.488 173.51889 0.732 173.522049 0.887 173.525558 0.954 173.530075 0.611 173.532181 0.431 174.091415 16.246 175.037521 0.653 175.099335 70.913002 175.13501 0.567 176.107193 2.424 185.120163 1.425 186.09137 0.245 186.128067 1.339 188.107071 0.741 189.016144 0.455 191.031509 0.825 198.128448 0.495 199.136353 0.54 200.107056 0.236 200.143402 14.371 204.039429 0.526 214.122971 1.846 217.047363 0.572 219.063202 0.521 228.138382 5.189 230.079361 0.448 230.154465 0.273 258.073639 0.823 282.159973 0.223 352.014801 0.526 352.089905 0.286 352.115387 100.0 352.140686 0.304 353.123444 0.565 357.15564 11.091 377.157349 0.555 378.168457 1.304 406.163239 2.021 535.179749 4.947 END IONS BEGIN IONS TITLE=CCMSLIB00010135954 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135954 SCANS=6230 55.054256 2.675 56.049492 0.541 65.038734 0.623 68.049545 0.517 78.046524 0.972 79.054245 0.774 80.049484 0.424 81.057358 0.435 82.064949 0.634 91.054062 0.745 92.0494 0.557 94.065025 1.747 96.04435 0.841 97.052223 0.629 104.049438 1.239 104.062126 0.48 105.057289 2.392 106.06517 2.383 109.052177 0.603 111.044334 0.478 117.057686 0.421 117.069855 0.812 118.06514 4.827 118.077583 0.896 119.036789 1.398 119.07296 5.07 120.044411 13.198 120.080849 0.836 121.052223 1.936 122.060066 2.927 130.065231 0.7 131.049255 0.552 131.073135 0.467 132.044479 7.621 132.080795 6.048 133.052261 2.999 134.060028 42.459999 144.080917 1.888 144.991699 0.729 145.064941 1.292 146.06015 6.125 146.073044 1.336 146.096436 23.139 146.106522 0.49 147.067871 3.642 147.104263 33.368 148.075958 0.819 158.09639 1.18 159.104218 0.598 160.075714 10.893 160.112228 0.726 172.076416 0.505 172.11235 3.385 173.514984 0.488 173.51889 0.732 173.524185 0.916 173.526199 0.952 173.530075 0.611 173.532181 0.431 174.091415 16.246 175.037521 0.653 175.09935 70.913002 175.13501 0.567 176.107208 2.424 185.120209 1.425 186.128067 1.339 188.10704 0.741 189.016144 0.455 191.031509 0.825 198.128448 0.495 199.136353 0.54 200.143417 14.371 204.039429 0.526 214.123016 1.846 217.047363 0.572 219.063202 0.521 228.138397 5.189 230.079361 0.448 258.073639 0.823 352.014801 0.526 352.115479 100.0 353.123444 0.565 357.15567 11.091 377.157349 0.555 378.168457 1.304 406.163239 2.021 535.179749 4.947 END IONS BEGIN IONS TITLE=CCMSLIB00010135955 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135955 SCANS=6231 55.054256 3.773 56.049492 0.763 65.038734 0.879 68.049545 0.728 78.046524 1.37 79.054245 1.092 80.049484 0.598 81.057358 0.614 82.064949 0.894 91.054062 1.05 92.0494 0.786 94.065025 2.464 96.04435 1.186 97.052223 0.887 104.049438 1.747 104.062126 0.676 105.057289 3.373 106.06517 3.36 109.052177 0.851 111.044334 0.675 117.057686 0.594 117.069855 1.146 118.06514 6.807 118.077583 1.264 119.036789 1.972 119.07296 7.149 120.044411 18.612 120.080849 1.18 121.052223 2.73 122.060066 4.127 130.065231 0.987 131.049255 0.778 131.073135 0.659 132.044479 10.747 132.080795 8.529 133.052261 4.229 134.060028 59.875999 144.080917 2.663 144.99205 0.626 145.064941 1.822 146.06015 8.637 146.073044 1.884 146.096436 32.630001 146.106522 0.691 147.067871 5.135 147.104263 47.054001 148.075958 1.155 158.09639 1.664 159.104218 0.843 160.075714 15.361 160.112228 1.024 172.076416 0.712 172.11235 4.774 173.515076 0.688 173.526199 1.343 174.091583 22.909 175.037521 0.921 175.099365 100.0 175.13501 0.8 176.107208 3.418 185.120209 2.01 186.128067 1.888 188.10704 1.045 189.016144 0.641 191.031509 1.163 198.128448 0.698 199.136353 0.762 200.143555 20.264999 204.039429 0.742 214.123169 2.603 217.047363 0.807 219.063202 0.734 228.13887 2.1 230.079361 0.632 258.073639 1.16 352.11554 30.263 END IONS BEGIN IONS TITLE=CCMSLIB00010135956 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135956 SCANS=6232 144.991486 0.729 173.524185 0.916 173.530075 0.611 174.091003 5.974 175.098495 0.913 200.143021 4.924 214.122467 0.528 228.13826 5.189 352.014801 0.526 352.115417 100.0 353.123444 0.565 357.155701 5.758 377.157349 0.555 378.168457 1.304 406.163116 2.021 END IONS BEGIN IONS TITLE=CCMSLIB00010135957 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135957 SCANS=6233 173.514893 0.825 173.51889 1.287 173.532181 0.756 174.091049 2.152 228.138428 1.627 352.11557 100.0 357.15564 19.482 406.163422 2.524 535.179749 8.69 END IONS BEGIN IONS TITLE=CCMSLIB00010135958 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135958 SCANS=6234 55.054256 3.773 56.049492 0.763 65.038734 0.879 68.049545 0.728 78.046524 1.37 79.054245 1.092 80.049484 0.598 81.057358 0.614 82.064949 0.894 91.054062 1.05 92.0494 0.786 94.065025 2.464 96.04435 1.186 97.052223 0.887 104.049438 1.747 104.062126 0.676 105.057289 3.373 106.06517 3.36 109.052177 0.851 111.044334 0.675 117.057686 0.594 117.069855 1.146 118.06514 6.807 118.077583 1.264 119.036789 1.972 119.072998 7.149 120.044418 18.612 120.080849 1.18 121.052223 2.73 122.060066 4.127 130.065231 0.987 131.049255 0.778 131.073135 0.659 132.044479 10.747 132.080841 8.529 133.052261 4.229 134.060043 59.875999 144.080917 2.663 144.99205 0.626 145.064941 1.822 146.06015 8.637 146.073044 1.884 146.096451 32.630001 146.106522 0.691 147.067871 5.135 147.104279 47.054001 148.075958 1.155 158.09639 1.664 159.104218 0.843 160.07576 15.361 160.112228 1.024 172.076416 0.712 172.11235 4.774 173.515076 0.688 174.091599 22.909 175.037521 0.921 175.099365 100.0 175.13501 0.8 176.107208 3.418 185.120209 2.01 186.128067 1.888 188.10704 1.045 189.016144 0.641 191.031509 1.163 198.128448 0.698 199.136353 0.762 200.143555 20.264999 204.039429 0.742 214.123169 2.603 217.047363 0.807 219.063202 0.734 228.13887 2.1 230.079361 0.632 258.073639 1.16 352.115479 30.263 END IONS BEGIN IONS TITLE=CCMSLIB00010135959 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135959 SCANS=6235 144.991486 0.729 173.530075 0.611 174.091003 5.974 175.098495 0.913 200.143051 4.924 214.122467 0.528 228.13826 5.189 352.014801 0.526 352.115448 100.0 353.123444 0.565 357.155609 5.758 377.157349 0.555 378.168457 1.304 406.163116 2.021 END IONS BEGIN IONS TITLE=CCMSLIB00010135960 PEPMASS=535.18 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=MCE-DRUG NAME=Delamanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 INCHI=InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 INCHIAUX=XDAOLTSRNUSPPH-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135960 SCANS=6236 173.51889 1.287 174.091049 2.152 228.138428 1.627 352.11554 100.0 357.15564 19.482 406.163422 2.524 535.179749 8.69 END IONS BEGIN IONS TITLE=CCMSLIB00010135961 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135961 SCANS=6237 42.033924 0.485 44.049591 0.177 50.015182 0.097 51.022976 0.136 53.002258 0.586 53.038685 2.904 54.009979 0.117 55.017956 0.197 55.054317 68.834 55.056892 1.158 55.060616 0.649 55.064137 0.151 56.049549 1.0 58.028774 2.991 63.022926 0.363 65.038582 0.192 67.054367 0.145 68.049408 0.108 73.064697 0.112 74.015076 0.237 75.022896 0.209 76.030724 0.188 77.038536 0.161 78.033829 0.62 78.046356 0.179 79.021362 0.201 79.054192 0.195 80.049522 0.228 84.044365 0.304 84.080849 0.922 87.022888 0.43 88.046722 0.221 88.053726 0.224 89.038551 0.434 91.054222 4.022 95.012749 0.412 95.04911 0.695 96.044556 0.15 98.015083 0.403 98.05999 0.272 98.096474 0.315 99.022926 0.198 100.030815 0.094 102.046364 0.336 103.054214 0.526 104.061974 0.075 105.044739 0.099 105.069901 0.613 106.028954 0.143 107.060387 0.079 108.044426 0.25 110.015106 0.144 110.059822 0.186 111.022934 0.234 113.038567 0.361 115.05423 5.528 116.0494 0.091 116.062042 0.543 117.057549 0.131 117.069931 3.494 118.065125 0.344 118.077744 0.193 119.049217 0.087 119.085625 0.976 119.99939 0.081 120.044518 0.114 120.080811 0.244 121.007347 0.125 121.064995 0.137 121.075867 0.145 122.015068 0.551 122.023689 0.494 123.022896 0.232 124.030663 0.094 125.038452 0.124 126.046356 0.625 126.055023 0.829 127.054283 0.176 128.049469 0.173 128.062057 3.292 129.069931 5.819 130.065186 1.703 130.077789 1.505 131.073029 1.154 131.085739 1.111 132.044586 0.122 132.080765 0.249 133.088638 0.14 135.055328 1.232 135.080505 0.246 136.039459 1.576 137.038559 0.177 137.071136 0.404 138.055054 0.351 139.05423 1.38 140.049438 0.716 140.062057 0.122 141.070023 1.136 142.065598 0.123 142.077911 0.781 143.072998 1.031 143.085815 1.764 144.080872 6.387 144.092575 0.186 145.064835 0.768 145.076263 0.153 145.088776 2.636 145.101044 0.135 146.060181 0.29 146.073441 0.119 146.093048 0.092 146.096481 5.635 147.068726 0.121 147.080551 0.376 147.104416 0.112 148.112183 0.273 149.700592 0.088 149.706802 0.159 149.709045 0.073 149.711075 0.11 149.712677 0.277 149.715958 0.441 149.719025 0.266 149.721176 0.088 149.726822 0.145 150.046371 1.764 150.078445 0.225 151.054169 0.133 152.0495 0.133 152.062027 2.756 153.057373 0.22 153.066193 1.902 153.069824 0.319 154.065109 1.009 154.077057 0.144 155.060364 0.408 155.085632 0.436 156.080765 0.951 156.093643 1.002 157.076233 0.11 157.088715 0.464 157.101608 0.586 158.096619 3.331 159.081619 0.136 159.104446 3.935 160.075684 0.241 160.112244 0.361 162.091461 0.349 163.054276 0.318 164.062103 0.114 165.069672 0.246 166.06517 0.468 167.073029 1.206 167.0858 0.32 168.080902 0.69 168.094147 0.253 169.064987 0.157 169.088638 0.383 169.101807 0.289 170.096756 0.35 171.101944 0.112 171.117386 1.694 172.112305 0.422 173.518967 0.155 173.521744 0.096 173.524033 0.232 173.526398 0.199 173.528946 0.266 173.531433 0.135 174.091812 0.37 177.057175 0.078 179.07312 0.104 179.085938 0.158 180.080841 0.382 181.088776 0.401 182.06015 0.25 182.096634 1.015 183.067978 0.187 183.080475 0.167 183.104309 0.251 183.117188 0.211 184.07576 0.1 184.112335 1.039 186.091553 0.197 186.935287 0.193 191.073227 0.144 192.080643 0.164 193.088608 0.178 194.060135 0.857 194.096649 1.305 195.067764 0.298 195.103989 0.141 196.075867 0.55 196.112473 0.554 197.08371 2.39 198.091858 0.227 198.128281 0.318 200.14389 3.001 204.081512 0.211 206.09726 0.487 207.068268 0.708 208.076019 0.389 208.113327 0.118 209.083847 0.809 209.106735 0.13 210.091599 4.853 211.099625 0.504 212.107361 2.594 220.075775 0.312 221.084335 0.153 222.055084 0.357 222.091766 2.36 223.06308 0.281 223.100922 0.138 223.122025 0.174 224.070602 0.272 224.107407 2.228 225.079269 0.131 225.102524 0.124 234.091644 0.326 235.063324 0.419 236.071426 0.403 236.107712 0.23 237.102493 0.177 238.086685 5.088 238.108398 0.135 238.113281 0.113 239.118317 0.316 240.101883 0.087 241.097488 0.148 241.133698 0.145 248.070969 0.191 249.103546 0.207 250.086548 1.882 251.1185 0.796 252.101654 0.141 253.098129 0.264 253.133942 0.28 254.105286 0.973 255.113281 1.029 262.087067 0.155 263.118896 0.149 264.138184 0.11 265.097992 0.259 265.136078 0.112 266.105225 0.556 266.154877 0.398 267.080353 0.143 267.113281 3.476 268.121063 1.472 269.111359 0.137 269.128906 25.392 270.138428 0.124 273.926147 0.325 279.113464 0.942 280.116699 0.113 280.120239 0.141 281.128876 6.404 282.136292 0.24 283.145538 0.144 285.126099 0.123 292.133453 0.252 292.140289 0.115 293.129639 0.367 294.128632 0.106 295.136719 0.245 295.14093 0.406 295.181854 0.248 296.140076 2.52 298.125977 0.398 298.155579 26.281 307.143799 0.111 308.141571 0.243 309.158936 0.21 310.155548 21.042999 316.167084 0.159 321.160797 0.283 323.17627 1.565 324.171661 0.274 335.175262 0.22 352.100037 0.751 352.120605 0.617 352.202087 100.0 352.281738 0.461 352.304932 0.641 352.333801 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135962 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135962 SCANS=6238 42.033958 0.485 44.049591 0.177 53.002258 0.586 53.038685 2.904 54.009979 0.117 55.017956 0.197 55.054317 68.834 55.056892 1.158 55.060616 0.649 55.064137 0.151 56.049568 1.0 58.028801 1.55 67.054367 0.145 68.049408 0.108 73.064697 0.112 78.034012 0.266 79.021362 0.201 80.049797 0.133 84.044434 0.304 84.080849 0.922 88.046722 0.221 88.053726 0.224 91.054298 1.1 95.012764 0.412 96.044716 0.15 98.059959 0.272 98.096474 0.315 103.054428 0.247 105.069962 0.533 106.028954 0.143 108.044525 0.25 110.059647 0.186 115.054375 1.947 116.062141 0.385 117.058418 0.131 117.07003 3.494 118.065208 0.344 118.078011 0.193 119.085693 0.976 120.044685 0.114 120.080795 0.244 121.064995 0.137 121.075813 0.145 122.023727 0.494 126.055099 0.829 127.054749 0.107 128.06218 3.292 129.070038 5.819 130.065399 1.189 130.077881 1.505 131.073181 1.154 131.085754 1.111 132.044586 0.122 132.080765 0.249 135.055405 1.232 135.080795 0.157 136.039581 1.576 137.071136 0.404 138.055115 0.351 141.070068 1.136 142.066223 0.123 142.077942 0.781 143.073029 1.031 143.085815 1.764 144.080978 6.387 144.092575 0.186 145.065063 0.768 145.076263 0.153 145.088852 2.636 145.100952 0.135 146.060349 0.276 146.073441 0.119 146.096649 5.635 147.068726 0.121 147.080612 0.376 147.104416 0.112 148.112289 0.273 150.078445 0.225 153.066406 1.902 154.077057 0.144 155.06044 0.268 155.08577 0.436 156.08075 0.951 156.093643 1.002 157.076233 0.11 157.088791 0.464 157.101654 0.586 158.09671 3.331 159.081619 0.136 159.104568 3.935 160.075699 0.241 160.112244 0.361 162.091461 0.349 165.068039 0.11 167.073181 0.215 167.085953 0.32 168.080994 0.291 168.094147 0.253 169.088486 0.196 169.101807 0.289 170.096985 0.35 171.101944 0.112 171.117386 1.694 172.112305 0.422 173.518967 0.155 173.523972 0.214 173.528946 0.266 173.531433 0.135 174.091827 0.37 179.086044 0.158 180.081009 0.147 181.089127 0.401 182.09671 1.015 183.067978 0.187 183.10434 0.251 183.117188 0.211 184.112442 1.039 186.091782 0.197 186.935287 0.193 191.073563 0.144 192.080231 0.164 193.08847 0.166 194.096786 1.305 195.066635 0.152 195.103989 0.141 196.076004 0.55 196.112579 0.554 197.083862 2.39 198.091858 0.227 198.128281 0.318 200.14389 3.001 204.081512 0.211 206.09726 0.487 207.068649 0.708 208.076416 0.389 208.113327 0.118 209.08403 0.809 209.105713 0.124 210.091858 4.12 211.099701 0.504 212.107483 2.594 220.075684 0.312 221.084641 0.153 222.054932 0.189 222.091949 2.36 223.063171 0.281 223.100922 0.138 223.122025 0.174 224.070602 0.272 224.10762 2.228 225.079269 0.131 234.091644 0.326 235.063416 0.419 236.071762 0.403 236.107712 0.23 237.102493 0.177 238.086823 5.088 238.108398 0.135 238.113281 0.113 239.118408 0.316 241.097488 0.148 241.133698 0.145 248.070969 0.191 249.103546 0.207 250.0867 1.882 251.118729 0.796 252.101654 0.141 253.098953 0.264 253.134018 0.28 254.105392 0.973 255.113403 1.029 262.087067 0.155 263.118896 0.149 264.138184 0.11 265.097992 0.259 265.136078 0.112 266.105347 0.556 266.154877 0.398 267.080353 0.143 267.113373 3.476 268.121216 1.472 269.12915 25.392 270.138428 0.124 273.926147 0.325 279.113617 0.942 280.116699 0.113 280.119873 0.141 281.129181 6.404 282.135986 0.24 283.145538 0.144 285.126099 0.123 292.133453 0.252 292.140289 0.115 293.129639 0.367 294.128632 0.106 295.136719 0.245 295.14093 0.406 295.181854 0.248 296.140076 2.52 298.125977 0.398 298.155762 26.281 307.143799 0.111 308.142212 0.243 309.158447 0.21 310.155792 21.042999 316.167084 0.159 321.160797 0.283 323.17627 1.565 324.171661 0.274 335.175262 0.22 352.100037 0.751 352.120605 0.617 352.202087 100.0 352.281738 0.461 352.304932 0.641 352.333801 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135963 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135963 SCANS=6239 42.033943 0.704 44.049591 0.257 53.002277 0.852 53.038654 4.218 54.009979 0.17 55.017956 0.287 55.054295 100.0 55.056892 1.682 55.060577 0.943 55.064137 0.219 56.049561 1.453 58.028793 2.251 67.054367 0.21 68.049408 0.157 73.064697 0.162 78.034012 0.387 79.021515 0.292 80.049797 0.193 84.044434 0.441 84.080788 1.34 91.05426 1.598 95.012764 0.598 96.044716 0.217 98.059959 0.395 98.096497 0.457 103.054428 0.358 105.069984 0.775 106.028954 0.208 108.044525 0.363 110.059647 0.27 115.054337 2.829 116.062141 0.559 117.058418 0.19 117.070007 5.075 118.065208 0.5 118.078011 0.28 119.085716 1.417 120.044685 0.166 120.080795 0.355 121.064995 0.199 121.075813 0.211 122.023682 0.717 126.055084 1.204 127.054749 0.156 128.062149 4.782 129.070007 8.454 130.065353 1.728 130.077835 2.186 131.073105 1.677 131.085709 1.614 132.044586 0.177 132.080811 0.361 135.05542 1.79 135.080795 0.228 136.039536 2.289 137.071075 0.587 138.055099 0.509 141.070007 1.65 142.066223 0.179 142.077896 1.134 143.072998 1.498 143.085754 2.557 144.080963 9.279 144.091782 0.271 145.065063 1.115 145.076263 0.222 145.088806 3.83 145.10025 0.188 146.060089 0.401 146.073441 0.173 146.096603 6.788 147.068726 0.176 147.080658 0.546 147.104416 0.162 148.112289 0.396 150.078445 0.327 153.066422 2.763 154.077057 0.209 155.06044 0.39 155.085709 0.633 156.08075 1.381 156.093674 1.456 157.076233 0.16 157.088593 0.674 157.101624 0.851 158.096649 4.839 159.081619 0.197 159.104507 5.717 160.075745 0.35 160.112152 0.524 162.091492 0.507 165.068039 0.159 167.073181 0.313 167.085953 0.464 168.080994 0.423 168.094589 0.282 169.088486 0.285 169.101669 0.348 170.096985 0.508 171.117386 0.856 172.112076 0.48 173.524857 0.311 174.091629 0.538 179.086044 0.23 180.081009 0.213 181.089127 0.583 182.09671 1.474 183.067978 0.272 183.10434 0.365 184.112442 1.509 186.091782 0.286 186.935287 0.28 191.073563 0.21 192.080231 0.238 193.08847 0.241 194.096786 1.896 195.066635 0.221 195.103989 0.205 196.075775 0.799 196.112732 0.805 197.083862 3.472 198.091858 0.33 198.128235 0.406 200.14418 0.719 204.081512 0.306 206.097183 0.708 207.068649 1.028 208.076416 0.565 208.113327 0.171 209.083893 1.175 209.105713 0.18 210.091827 5.986 211.099472 0.732 212.107391 3.769 220.075684 0.453 221.084641 0.222 222.054932 0.275 222.091949 3.429 223.063171 0.409 223.100922 0.201 223.122025 0.253 224.070541 0.394 224.107513 3.237 225.079269 0.19 234.091431 0.474 235.063416 0.608 236.071365 0.585 236.108261 0.272 237.102493 0.258 238.086792 7.391 238.108398 0.196 239.118408 0.459 241.097488 0.216 241.133698 0.211 248.070969 0.277 249.103546 0.301 250.086746 2.734 251.118576 1.156 252.101654 0.205 253.098373 0.383 253.134247 0.406 254.105438 1.414 255.113266 1.494 262.087372 0.225 263.118896 0.217 265.09787 0.376 265.136078 0.163 266.105255 0.808 266.154297 0.227 267.080353 0.208 267.113342 4.863 268.121155 2.138 269.129059 33.019001 279.113464 1.249 280.116699 0.164 281.129059 8.019 282.135071 0.223 283.146149 0.174 292.140289 0.168 293.129944 0.401 294.128632 0.154 295.136719 0.356 296.139862 0.908 298.15567 5.593 308.141632 0.352 310.15567 6.37 352.201904 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010135964 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135964 SCANS=6240 55.053997 0.929 88.046722 0.221 88.053726 0.224 173.518967 0.155 173.528946 0.266 200.143341 0.475 269.128479 0.239 273.926147 0.325 296.140045 0.259 298.155548 4.095 310.155457 1.64 323.177185 0.233 352.100037 0.751 352.120605 0.617 352.202057 100.0 352.281738 0.461 352.304932 0.641 352.333801 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135965 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135965 SCANS=6241 42.034027 0.231 53.002205 0.34 53.038742 2.715 55.054356 100.0 55.060684 0.704 56.049595 0.749 58.028847 0.388 79.02121 0.356 84.080925 1.317 91.054512 0.384 98.096443 0.579 105.069916 0.383 115.054756 0.355 117.070091 2.228 119.085625 0.696 122.023842 0.348 126.055176 0.338 128.062561 0.621 129.070114 4.247 130.065552 0.584 130.078049 0.719 131.073395 0.708 131.0858 1.504 132.080704 0.275 135.055328 0.728 136.039749 0.685 137.071243 0.436 138.05513 0.454 141.070236 0.726 142.078049 0.548 143.073166 0.348 143.085892 3.243 144.081039 3.449 144.093521 0.288 145.088913 3.459 145.101639 0.248 146.060715 0.367 146.096695 10.359 147.08049 0.226 153.066376 2.03 155.085831 0.64 156.080734 0.477 156.093613 1.521 157.089386 0.292 157.1017 0.835 158.096802 4.836 159.10463 6.616 160.075623 0.228 160.112411 0.38 162.091431 0.536 168.093811 0.466 169.101913 0.532 171.101944 0.206 171.117386 3.113 172.112473 0.775 173.52298 0.352 173.531433 0.248 174.092056 0.555 182.096741 0.361 183.117188 0.389 184.112442 0.496 194.096863 0.236 196.077103 0.208 196.112167 0.369 197.083893 0.539 198.128311 0.585 200.143936 5.517 206.097565 0.228 209.085068 0.202 210.092163 0.932 211.100479 0.267 212.107666 2.116 222.091934 0.916 224.070709 0.252 224.107803 2.236 234.092178 0.247 236.07283 0.268 236.107269 0.422 238.08696 2.749 238.113281 0.208 250.086609 1.781 251.119034 0.726 253.099899 0.295 253.133774 0.46 254.105194 0.471 255.113541 1.703 262.086731 0.248 264.138184 0.202 265.098175 0.359 266.105713 0.263 266.15509 0.732 267.113403 6.389 268.121277 2.662 269.129242 46.674 270.138428 0.228 279.11377 1.732 280.119873 0.259 281.129272 11.771 282.136597 0.441 283.14505 0.265 285.126099 0.227 292.133453 0.464 293.129425 0.675 295.14093 0.746 295.181854 0.456 296.140137 4.631 298.125977 0.731 298.155823 48.308998 307.143799 0.204 308.143097 0.299 309.158447 0.386 310.155853 38.68 316.167084 0.292 321.160797 0.52 323.176147 2.877 324.171661 0.504 335.175262 0.405 352.202423 15.47 END IONS BEGIN IONS TITLE=CCMSLIB00010135966 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135966 SCANS=6242 42.033943 0.704 44.049591 0.257 53.002277 0.852 53.038654 4.218 54.009979 0.17 55.017956 0.287 55.054295 100.0 55.056892 1.682 55.060577 0.943 55.062317 0.305 55.064137 0.219 56.049561 1.453 58.028793 2.251 67.054367 0.21 68.049408 0.157 73.064697 0.162 78.034012 0.387 79.021515 0.292 80.049797 0.193 84.044434 0.441 84.080788 1.34 91.05426 1.598 95.012764 0.598 96.044716 0.217 98.059959 0.395 98.096497 0.457 103.054428 0.358 105.069984 0.775 106.028954 0.208 108.044525 0.363 110.059647 0.27 115.054337 2.829 116.062141 0.559 117.056885 0.189 117.058418 0.19 117.070007 5.075 118.065208 0.5 118.078011 0.28 119.085716 1.417 120.044685 0.166 120.080795 0.355 121.064995 0.199 121.075813 0.211 122.023682 0.717 126.055084 1.204 127.054749 0.156 128.062149 4.782 129.070007 8.454 130.065353 1.728 130.077835 2.186 131.073105 1.677 131.085709 1.614 132.044586 0.177 132.080811 0.361 135.05542 1.79 135.080795 0.228 136.039536 2.289 137.071075 0.587 138.055099 0.509 141.070007 1.65 142.066223 0.179 142.077896 1.134 143.072998 1.498 143.085754 2.557 144.080963 9.279 144.091782 0.271 145.065063 1.115 145.076263 0.222 145.088806 3.83 145.10025 0.188 146.060089 0.401 146.073441 0.173 146.096603 6.788 147.068726 0.176 147.080658 0.546 147.104416 0.162 148.112289 0.396 150.078445 0.327 153.066422 2.763 154.077057 0.209 155.06044 0.39 155.085709 0.633 156.08075 1.381 156.093674 1.456 157.076233 0.16 157.088593 0.674 157.101624 0.851 158.096649 4.839 159.081619 0.197 159.104507 5.717 160.075745 0.35 160.112152 0.524 162.091492 0.507 165.068039 0.159 167.073181 0.313 167.085953 0.464 168.080994 0.423 168.094589 0.282 169.088486 0.285 169.101669 0.348 170.096985 0.508 171.117386 0.856 172.112076 0.48 173.524094 0.311 174.091629 0.538 179.086044 0.23 180.081009 0.213 181.089127 0.583 182.09671 1.474 183.067978 0.272 183.10434 0.365 184.112442 1.509 186.091782 0.286 186.935287 0.28 191.073563 0.21 192.080231 0.238 193.08847 0.241 194.096786 1.896 195.066635 0.221 195.103989 0.205 196.075775 0.799 196.112732 0.805 197.083862 3.472 198.091858 0.33 198.128235 0.406 200.14418 0.719 204.081512 0.306 206.097183 0.708 207.068649 1.028 208.076416 0.565 208.113327 0.171 209.083893 1.175 209.105713 0.18 210.091827 5.986 211.099472 0.732 212.107391 3.769 220.075684 0.453 221.084641 0.222 222.054932 0.275 222.091949 3.429 223.063171 0.409 223.100922 0.201 223.122025 0.253 224.070541 0.394 224.107513 3.237 225.079269 0.19 234.091431 0.474 235.063416 0.608 236.071365 0.585 236.108261 0.272 237.102493 0.258 238.086792 7.391 238.108398 0.196 239.118408 0.459 241.097488 0.216 241.133698 0.211 248.070969 0.277 249.103546 0.301 250.086746 2.734 251.118576 1.156 252.101654 0.205 253.098373 0.383 253.134247 0.406 254.105438 1.414 255.113266 1.494 262.087372 0.225 263.118896 0.217 265.09787 0.376 265.136078 0.163 266.105255 0.808 266.154297 0.227 267.080353 0.208 267.113342 4.863 268.121155 2.138 269.129059 33.019001 279.113464 1.249 280.116699 0.164 281.129059 8.019 282.135071 0.223 283.146149 0.174 292.140289 0.168 293.129944 0.401 294.128632 0.154 295.136719 0.356 296.139862 0.908 298.15567 5.593 308.141632 0.352 310.15567 6.37 352.201904 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010135967 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135967 SCANS=6243 55.053997 0.929 88.046722 0.221 88.053726 0.224 173.518967 0.155 200.143341 0.475 269.128479 0.239 273.926147 0.325 296.140045 0.259 298.155548 4.095 310.155457 1.64 323.177185 0.233 352.100037 0.751 352.120605 0.617 352.202057 100.0 352.281738 0.461 352.304932 0.641 352.333801 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010135968 PEPMASS=352.202 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=MCE-DRUG NAME=720690-73-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135968 SCANS=6244 42.034027 0.231 53.002205 0.34 53.038742 2.715 55.054356 100.0 55.060684 0.704 55.06237 0.222 56.049595 0.749 58.028847 0.388 79.02121 0.356 84.080925 1.317 91.054512 0.384 98.096443 0.579 105.069916 0.383 115.054756 0.355 117.070091 2.228 119.085625 0.696 122.023842 0.348 126.055176 0.338 128.062561 0.621 129.070114 4.247 130.065552 0.584 130.078049 0.719 131.073395 0.708 131.0858 1.504 132.080704 0.275 135.055328 0.728 136.039749 0.685 137.071243 0.436 138.05513 0.454 141.070236 0.726 142.078049 0.548 143.073166 0.348 143.085892 3.243 144.081039 3.449 144.093521 0.288 145.088913 3.459 145.101639 0.248 146.060715 0.367 146.096695 10.359 147.08049 0.226 153.066376 2.03 155.085831 0.64 156.080734 0.477 156.093613 1.521 157.089386 0.292 157.1017 0.835 158.096802 4.836 159.10463 6.616 160.075623 0.228 160.112411 0.38 162.091431 0.536 168.093811 0.466 169.101913 0.532 171.101944 0.206 171.117386 3.113 172.112473 0.775 173.531433 0.248 174.092056 0.555 182.096741 0.361 183.117188 0.389 184.112442 0.496 194.096863 0.236 196.077103 0.208 196.112167 0.369 197.083893 0.539 198.128311 0.585 200.143936 5.517 206.097565 0.228 209.085068 0.202 210.092163 0.932 211.100479 0.267 212.107666 2.116 222.091934 0.916 224.070709 0.252 224.107803 2.236 234.092178 0.247 236.07283 0.268 236.107269 0.422 238.08696 2.749 238.113281 0.208 250.086609 1.781 251.119034 0.726 253.099899 0.295 253.133774 0.46 254.105194 0.471 255.113541 1.703 262.086731 0.248 264.138184 0.202 265.098175 0.359 266.105713 0.263 266.15509 0.732 267.113403 6.389 268.121277 2.662 269.129242 46.674 270.138428 0.228 279.11377 1.732 280.119873 0.259 281.129272 11.771 282.136597 0.441 283.14505 0.265 285.126099 0.227 292.133453 0.464 293.129425 0.675 295.14093 0.746 295.181854 0.456 296.140137 4.631 298.125977 0.731 298.155823 48.308998 307.143799 0.204 308.143097 0.299 309.158447 0.386 310.155853 38.68 316.167084 0.292 321.160797 0.52 323.176147 2.877 324.171661 0.504 335.175262 0.405 352.202423 15.47 END IONS BEGIN IONS TITLE=CCMSLIB00010135969 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135969 SCANS=6245 43.017899 0.313 43.791813 1.347 43.794266 2.165 50.015148 0.644 51.022976 2.994 52.018204 0.846 52.030777 1.179 53.03862 0.728 54.033932 0.231 54.046474 0.282 55.054268 0.302 58.02877 1.555 63.022923 2.906 64.018173 0.253 64.030685 0.201 65.038574 2.475 66.033768 0.292 67.017815 0.843 67.054184 0.313 68.013092 0.376 74.015083 0.28 75.022934 0.922 76.030739 1.109 77.038567 1.644 78.033844 0.378 79.041603 1.081 79.054222 1.344 80.013046 0.699 80.049446 4.222 81.033455 0.749 81.057266 0.629 82.041298 1.012 89.038582 0.188 90.033798 0.957 91.041695 0.206 91.054169 1.011 92.049438 1.023 94.028702 1.418 94.041306 0.618 95.012733 13.53 95.049133 8.343 97.064781 0.242 101.038605 1.837 102.046417 3.063 103.054222 9.024 105.044731 1.199 106.028717 0.516 107.03653 9.887 108.044373 9.155 109.05217 1.6 109.06472 0.591 110.036209 9.291 118.065231 0.262 119.036423 0.465 119.049149 1.057 120.04438 1.898 121.065002 0.612 122.036247 0.917 122.06012 0.473 124.075729 1.116 125.059669 14.525 128.04953 0.217 129.033524 0.591 129.044724 0.394 130.041367 1.951 131.049179 1.876 132.05687 0.919 134.059647 0.45 135.031693 0.464 136.039368 3.653 137.047134 8.47 137.05957 1.301 138.054901 1.155 145.039734 0.402 145.052521 0.482 146.023834 0.802 146.060089 0.674 147.031754 0.457 147.044159 2.093 147.067596 0.426 148.039307 0.624 149.060303 0.422 149.708755 0.219 149.712204 0.596 149.715195 1.136 149.718307 0.706 149.721237 0.248 150.046448 0.492 152.034256 0.21 152.062012 0.456 152.070602 28.332001 152.081223 0.525 155.070297 3.631 156.044434 2.416 157.028366 1.281 157.039658 1.654 158.036285 4.24 158.060028 0.263 159.044113 18.566999 159.059494 0.408 160.075668 0.626 161.038589 0.319 162.018982 0.224 162.04277 0.639 162.046356 0.232 163.050278 0.681 163.054321 0.886 164.034317 8.956 164.049591 0.781 164.070663 4.897 165.065948 0.941 165.070053 0.277 171.043716 0.63 172.03952 0.534 173.034729 0.505 173.047424 0.41 173.522781 0.736 173.526291 0.645 173.529785 0.691 174.018738 0.968 174.042511 0.495 175.039307 0.651 178.065201 0.311 179.060287 0.221 180.065674 17.059 180.080856 0.489 184.039444 1.854 188.049606 1.115 188.070724 2.128 189.029678 0.301 189.05748 0.596 189.065308 3.015 189.079102 2.997 190.049973 5.835 190.065247 1.717 190.072693 0.623 191.045258 8.169 192.052628 0.47 200.034164 0.588 204.088852 0.464 205.076218 0.329 207.076538 4.759 215.081741 3.989 216.077316 0.644 221.069855 0.45 233.071365 0.23 234.079071 0.511 235.086182 0.513 261.066132 0.232 262.07309 0.721 263.081757 1.541 264.090149 0.93 274.073944 1.525 289.061035 0.378 290.069183 1.614 291.076813 7.532 292.084625 2.493 293.09198 0.709 302.068848 0.955 303.077332 0.523 307.107788 1.816 318.062958 0.473 319.07135 17.34 320.079315 3.949 320.102814 0.207 321.087189 1.102 333.111511 1.27 335.102539 12.235 336.100525 0.586 347.06601 9.091 349.105133 1.502 350.113495 3.263 363.097137 3.633 364.090637 0.464 378.108521 13.651 378.165527 0.448 394.019653 0.69 394.13974 100.0 394.236145 0.525 394.260651 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010135970 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135970 SCANS=6246 43.791813 1.347 43.794266 2.165 58.02877 1.555 63.022903 0.809 65.038582 0.899 77.038574 0.47 79.041618 1.081 79.054222 1.344 80.049385 0.773 81.057266 0.629 90.03376 0.957 92.049408 1.023 94.041306 0.618 95.012886 0.476 95.049072 1.207 101.038765 0.501 102.046425 1.022 107.03653 9.887 108.044373 1.395 109.052162 1.6 109.06472 0.591 110.036232 2.289 119.036423 0.465 119.04911 0.788 120.044388 1.898 121.065002 0.612 122.036247 0.917 122.06012 0.473 124.075821 1.116 125.059662 14.525 129.033569 0.591 130.041382 1.951 131.049149 1.876 132.05687 0.919 134.059647 0.45 135.031693 0.464 136.039368 3.653 137.047134 8.47 137.05957 1.301 138.054901 1.155 145.052521 0.482 146.024033 0.429 146.06015 0.674 147.031754 0.457 147.04425 1.072 147.067596 0.426 148.039246 0.624 149.060303 0.422 152.070587 28.332001 152.081223 0.525 155.070297 3.631 156.044464 0.663 157.028366 1.281 158.036285 4.24 159.044113 15.993 159.059494 0.408 160.075607 0.626 162.04277 0.639 163.050278 0.681 164.034286 6.728 164.070663 4.897 165.065948 0.941 171.043716 0.63 172.03952 0.534 173.047424 0.41 173.52272 0.736 173.526871 0.645 173.529785 0.691 174.042511 0.495 175.039307 0.651 180.065689 17.059 184.039444 1.854 188.070724 2.128 189.065308 3.015 189.079102 2.997 190.049973 5.835 190.072693 0.623 191.045258 8.169 192.052628 0.47 200.034164 0.588 204.088852 0.464 207.076538 4.759 215.081741 3.989 216.077316 0.644 221.069855 0.45 234.079056 0.511 235.085831 0.513 262.07309 0.721 263.081848 1.541 264.090149 0.93 274.073944 1.525 290.069183 1.614 291.076813 7.532 292.084625 2.493 293.09198 0.709 302.068848 0.955 303.077332 0.523 307.107788 1.816 318.062958 0.473 319.07135 17.34 320.079315 3.949 321.087189 1.102 333.111511 1.27 335.102539 12.235 336.100525 0.586 347.06601 9.091 349.105133 1.502 350.113495 3.263 363.097137 3.633 364.090637 0.464 378.108521 13.651 378.165527 0.448 394.019653 0.69 394.13974 100.0 394.236145 0.525 394.260651 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010135971 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135971 SCANS=6247 58.02877 5.488 63.022903 2.855 65.038582 3.172 77.038574 1.66 79.041618 3.815 79.054222 4.742 80.049385 2.729 81.057266 2.219 90.03376 3.377 92.049408 3.612 94.041306 2.18 95.012886 1.68 95.049072 4.26 101.038765 1.769 102.046425 3.609 107.03653 34.896 108.044373 4.925 109.052162 5.648 109.06472 2.086 110.036232 8.078 119.036423 1.64 119.04911 2.782 120.044388 6.7 121.065002 2.161 122.036247 3.235 122.06012 1.67 124.075821 3.937 125.059662 51.264999 129.033569 2.086 130.041382 6.885 131.049149 6.622 132.05687 3.245 134.059647 1.588 135.031693 1.637 136.039368 12.894 137.047134 29.895 137.05957 4.593 138.054901 4.078 145.052521 1.701 146.024033 1.514 146.06015 2.377 147.031754 1.613 147.04425 3.782 147.067596 1.505 148.039246 2.202 149.060303 1.488 152.070587 100.0 152.081223 1.854 155.070297 12.817 156.044464 2.342 157.028366 4.521 158.036285 14.965 159.044113 56.449001 159.059494 1.439 160.075607 2.208 162.04277 2.254 163.050278 2.404 164.034286 23.746 164.070663 17.284 165.065948 3.321 171.043716 2.223 172.03952 1.884 173.047424 1.447 173.523453 2.207 173.526871 2.275 173.529785 2.441 174.042511 1.747 175.039307 2.299 180.065689 60.209999 184.039444 6.543 188.070724 7.513 189.065308 10.641 189.079102 10.58 190.049973 20.594 190.072693 2.198 191.045258 28.833 192.052628 1.66 200.034164 2.076 204.088852 1.639 207.076538 16.795 215.081741 14.079 216.077316 2.275 221.069855 1.587 234.079056 1.804 235.085831 1.81 262.07309 2.546 263.081848 5.44 264.090149 3.283 274.073944 5.382 290.069183 5.696 291.076813 26.586 292.084625 8.798 293.09198 2.501 302.068848 3.369 303.077332 1.846 307.107788 6.411 318.062958 1.67 319.07135 61.202 320.079315 13.939 321.087189 3.888 333.111511 4.483 335.102539 43.185001 336.100525 2.067 347.06601 32.088001 349.105133 5.302 350.113495 11.517 363.097321 12.822 364.090637 1.638 378.108521 48.181 378.165527 1.58 394.139862 4.831 END IONS BEGIN IONS TITLE=CCMSLIB00010135972 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135972 SCANS=6248 43.791813 1.347 43.794266 2.165 173.522095 0.736 363.096039 0.605 394.019653 0.69 394.13974 100.0 394.236145 0.525 394.260651 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010135973 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135973 SCANS=6249 58.02877 5.488 63.022877 2.626 65.038666 1.923 77.038559 1.647 79.041611 3.473 79.054184 4.501 80.049355 2.729 81.057243 2.015 90.033676 3.377 92.049423 3.612 94.041306 2.18 95.012688 1.68 95.049171 4.052 101.038765 1.769 102.046417 3.609 107.03653 34.896 108.044365 4.454 109.052177 5.648 109.0644 2.086 110.036278 7.9 119.036415 1.64 119.048981 2.782 120.044365 4.774 121.065094 2.161 122.036308 2.498 122.060127 1.482 124.075752 3.937 125.059654 51.264999 129.033646 1.997 130.041321 6.885 131.049133 6.622 132.05687 3.245 136.039413 12.894 137.047089 29.895 137.059586 4.217 138.054932 3.327 146.024033 1.514 146.059952 1.961 147.031754 1.613 147.044373 3.782 147.067596 1.505 148.039185 2.202 149.060303 1.488 152.070602 100.0 152.081223 1.854 155.070267 11.361 156.044266 2.328 157.028259 4.412 158.03627 14.965 159.044113 56.449001 159.059494 1.439 160.0755 2.17 162.04277 2.254 163.050278 2.404 164.034286 23.746 164.070679 17.284 165.066315 2.819 171.043716 2.179 172.039108 1.858 173.047424 1.447 173.529785 2.441 174.042236 1.437 175.039307 2.299 180.065674 60.209999 184.03952 6.43 188.070724 7.513 189.065338 10.202 189.079193 10.573 190.050003 20.187 190.073105 2.198 191.045273 28.528999 192.052628 1.66 200.033981 1.827 207.076508 15.437 215.08168 14.079 216.077316 2.275 234.079056 1.804 235.086304 1.607 262.07254 2.324 263.082001 4.549 264.090332 3.033 274.074005 4.938 290.069183 5.696 291.076691 23.407 292.084686 8.798 293.09259 2.501 302.069092 3.369 303.077332 1.846 307.107635 6.193 319.071381 57.139 320.079315 13.939 321.087097 3.073 333.111481 3.122 335.1026 37.987 336.099762 1.658 347.065948 27.219 349.105255 4.895 350.113495 11.321 363.097321 12.822 364.090912 1.541 378.108582 44.480999 378.165527 1.58 394.140198 3.406 END IONS BEGIN IONS TITLE=CCMSLIB00010135974 PEPMASS=394.14 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=MCE-DRUG NAME=Fruquintinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2 INCHI=InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25) INCHIAUX=BALLNEJQLSTPIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135974 SCANS=6250 43.791813 1.347 43.794266 2.165 173.522095 0.736 363.096039 0.605 394.019653 0.69 394.13974 100.0 394.236145 0.525 394.260651 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010135975 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135975 SCANS=6251 41.038651 3.086 50.015144 0.626 51.022961 5.672 53.002224 0.091 53.038597 0.84 54.010067 0.106 55.017853 1.282 55.054245 0.626 59.049126 0.132 62.015106 0.606 63.022923 5.962 64.030861 0.064 65.035919 0.064 65.038559 45.957001 65.041183 0.141 65.044006 0.07 75.022934 0.069 77.038528 6.022 77.040535 0.116 78.046371 0.104 79.017815 0.064 79.054176 2.087 81.03344 0.237 83.049065 0.07 84.080727 0.213 89.038528 0.756 90.04641 0.419 91.044525 0.049 91.048065 0.076 91.050438 0.241 91.054176 100.0 91.056793 1.134 91.059692 0.164 91.063202 0.079 91.067291 0.109 91.072807 0.054 93.069809 0.097 95.049088 5.894 95.051857 0.089 101.059608 0.359 103.05423 0.124 105.044678 1.042 107.049088 15.594 107.052902 0.156 115.05426 0.144 117.069817 0.615 121.064728 0.553 135.044006 15.784 135.046478 0.157 135.049988 0.119 149.709808 0.066 149.713043 0.179 149.716125 0.362 149.720383 0.086 149.727676 0.048 152.062164 0.057 153.069824 0.108 165.070023 0.206 167.085709 0.126 173.512772 0.096 173.520935 0.219 173.52449 0.231 173.526627 0.113 173.530792 0.166 179.085449 0.052 180.093536 0.101 195.116989 7.967 195.138153 0.108 264.12381 0.988 370.166687 0.158 566.292908 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010135976 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135976 SCANS=6252 65.038345 2.241 91.054008 100.0 91.060135 1.271 91.067291 0.983 101.059464 0.846 107.04882 1.624 117.069641 1.206 121.064674 1.036 135.0439 8.707 173.512772 0.866 173.520187 1.973 173.525909 1.975 173.530792 1.496 195.116989 71.674004 195.138153 0.971 264.12381 8.889 370.166687 1.42 566.292908 3.752 END IONS BEGIN IONS TITLE=CCMSLIB00010135977 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135977 SCANS=6253 65.038345 2.241 91.054008 100.0 91.060135 1.271 91.067291 0.983 101.059464 0.846 107.04882 1.624 117.069641 1.206 121.064644 0.874 135.0439 8.707 173.525436 1.968 173.531219 1.233 195.116974 3.098 264.123413 0.951 END IONS BEGIN IONS TITLE=CCMSLIB00010135978 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135978 SCANS=6254 91.053978 23.957001 121.064705 1.446 173.512772 1.208 173.520187 2.752 173.531479 2.076 195.117004 100.0 195.138153 1.354 264.123901 12.402 370.166687 1.982 END IONS BEGIN IONS TITLE=CCMSLIB00010135979 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135979 SCANS=6255 91.054146 4.923 173.526382 11.1 173.52977 8.407 195.116943 100.0 264.123688 19.965 566.292908 21.091 END IONS BEGIN IONS TITLE=CCMSLIB00010135980 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135980 SCANS=6256 65.038338 3.729 91.054016 100.0 135.043823 7.666 173.531219 4.164 END IONS BEGIN IONS TITLE=CCMSLIB00010135981 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135981 SCANS=6257 91.054001 25.181999 173.512772 3.12 173.531479 5.362 195.11705 100.0 195.138153 3.497 264.123871 12.325 END IONS BEGIN IONS TITLE=CCMSLIB00010135982 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135982 SCANS=6258 91.054146 5.744 173.52977 9.809 195.116913 100.0 264.123749 23.294001 566.291931 24.608 END IONS BEGIN IONS TITLE=CCMSLIB00010135983 PEPMASS=408.182 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=MCE-DRUG NAME=MK-2206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)c3n[nH]c(=O)n3cc4)cc2)CCC1 INCHI=InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) INCHIAUX=ULDXWLCXEDXJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135983 SCANS=6259 41.026051 0.545 42.033882 18.771999 42.237621 1.782 42.239681 1.861 43.460468 0.519 43.46265 0.476 45.352097 0.958 45.354656 1.023 67.054291 0.555 70.06501 5.906 78.046295 0.452 79.021217 0.755 91.054199 1.221 95.049065 0.406 102.046303 0.591 105.069847 0.31 109.101097 0.632 117.057213 0.569 127.054222 0.345 128.061996 5.046 129.069839 5.343 130.065033 0.375 131.072937 0.307 132.080704 0.54 144.080811 0.33 145.064743 0.934 146.096375 19.521 146.099213 0.249 149.703522 0.241 149.705841 0.359 149.708191 0.257 149.710022 0.395 149.712433 0.911 149.714478 1.254 149.717239 1.642 149.721664 0.57 149.729584 0.341 152.06192 0.467 155.060394 0.351 169.064819 1.123 173.516403 0.526 173.521439 0.362 173.523544 0.885 173.526276 0.832 173.532639 0.491 177.057419 0.692 178.065216 1.435 179.060455 0.317 191.06012 0.342 198.046616 0.304 205.076126 19.429001 205.098389 0.502 206.083969 0.296 207.091797 3.019 211.054214 0.324 212.049545 0.239 213.070084 0.318 217.076263 13.632 218.071396 0.248 219.079803 0.507 220.087204 0.239 221.094757 0.391 223.086731 0.88 227.073074 0.485 229.075989 0.298 230.083969 0.26 232.063202 2.46 237.070084 0.432 238.065125 0.337 239.085663 0.328 240.081146 0.271 242.096786 0.329 243.080719 0.379 244.075714 0.335 251.073166 1.264 252.081116 0.311 253.076126 0.333 255.091644 0.334 260.049438 0.254 261.076782 0.709 262.065186 0.953 263.073029 0.678 263.093109 4.539 264.080841 2.083 265.076294 0.408 265.088684 1.039 266.084015 0.926 266.096497 0.334 267.091797 0.851 268.099945 1.024 269.10733 1.46 273.057404 0.476 273.077454 6.894 279.092285 0.457 280.099854 0.346 280.112061 0.265 281.107758 1.111 282.124969 0.505 283.12323 41.806999 291.092072 0.533 292.099792 6.223 293.107452 2.031 294.114777 1.258 295.121826 0.834 296.11853 10.229 297.126984 2.968 303.091949 0.54 305.107391 4.419 306.114777 3.429 307.123077 26.517 308.123138 0.54 310.134552 0.884 311.152832 0.757 312.161255 0.616 319.110382 0.461 319.122284 2.74 320.119659 5.703 321.126434 2.359 324.149506 13.3 324.194122 0.538 327.185516 1.6 333.137787 1.869 334.14328 0.508 335.154175 5.17 337.144745 3.822 338.15274 1.827 339.12384 30.237 339.161224 0.514 348.149506 1.85 361.108002 3.411 362.115509 2.619 363.124146 14.577 363.175812 0.558 364.129333 0.979 380.038086 0.796 380.105896 1.587 380.151306 100.0 380.179169 0.285 389.139008 0.316 391.156189 23.233 392.159454 1.196 408.183319 54.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010135984 PEPMASS=408.182 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=MCE-DRUG NAME=MK-2206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)c3n[nH]c(=O)n3cc4)cc2)CCC1 INCHI=InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) INCHIAUX=ULDXWLCXEDXJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135984 SCANS=6260 41.026062 0.545 42.03389 18.771999 42.237621 1.782 42.239964 1.861 43.460468 0.519 43.46265 0.476 45.352097 0.958 45.354656 1.023 67.054291 0.555 70.06501 5.906 79.021217 0.755 109.101097 0.632 129.069885 2.03 132.080704 0.54 146.096359 19.521 173.516403 0.526 173.52655 0.832 173.532639 0.491 205.076065 14.939 205.098389 0.502 207.091812 1.98 217.076263 13.632 223.0867 0.829 232.063202 2.46 261.076782 0.709 263.093384 4.539 268.101135 0.697 269.107239 1.46 273.077454 6.894 281.108002 0.856 282.124969 0.505 283.123199 41.806999 292.099762 6.223 293.1073 2.031 294.114777 1.258 295.121826 0.834 296.118561 10.229 297.127136 2.968 305.106934 3.232 306.114349 3.429 307.123047 26.517 308.123138 0.54 310.134552 0.884 311.152832 0.757 312.161255 0.616 319.122284 2.74 320.120758 5.703 321.126617 2.359 324.149506 13.3 324.194122 0.538 327.185486 1.6 333.137787 1.869 334.14328 0.508 335.154175 5.17 337.144684 3.822 338.152893 1.827 339.123871 30.237 339.161224 0.514 348.149506 1.85 361.10791 3.411 362.115448 2.619 363.124451 14.577 363.175812 0.558 364.129333 0.979 380.038086 0.796 380.105896 1.587 380.151764 100.0 391.156586 23.233 392.159454 1.196 408.183319 54.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010135985 PEPMASS=408.182 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=MCE-DRUG NAME=MK-2206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)c3n[nH]c(=O)n3cc4)cc2)CCC1 INCHI=InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) INCHIAUX=ULDXWLCXEDXJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135985 SCANS=6261 41.026062 1.303 42.03389 44.901001 67.054291 1.328 70.065048 14.126 79.021217 1.806 129.069885 4.855 132.080704 1.291 146.096344 30.443001 173.516403 1.258 173.532639 1.173 205.076065 35.733002 205.098389 1.2 207.091812 4.735 217.076263 32.606998 223.0867 1.983 232.063202 5.883 261.076782 1.696 268.101135 1.666 269.107239 3.493 273.077271 16.489 281.108002 2.049 282.124969 1.207 283.123199 100.0 292.099762 14.886 293.1073 4.858 294.114777 3.009 295.121826 1.996 296.118561 24.468 297.127136 7.099 305.106934 7.73 306.114349 8.203 307.123047 63.426998 308.123138 1.293 310.134552 2.114 311.152832 1.811 312.161255 1.474 319.122284 6.555 320.120758 13.641 321.126617 5.642 324.149506 31.813999 324.194122 1.287 327.185486 3.828 333.137787 4.469 334.14328 1.215 335.154053 12.367 337.144684 9.141 338.152893 4.37 339.123779 72.324997 339.161224 1.228 348.149506 4.425 361.10791 8.159 362.115448 6.264 363.123749 34.866001 380.150177 34.75 391.153931 1.477 END IONS BEGIN IONS TITLE=CCMSLIB00010135986 PEPMASS=408.182 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=MCE-DRUG NAME=MK-2206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)c3n[nH]c(=O)n3cc4)cc2)CCC1 INCHI=InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) INCHIAUX=ULDXWLCXEDXJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135986 SCANS=6262 42.237621 1.782 42.23999 1.861 43.460468 0.519 43.46265 0.476 70.064835 1.248 109.101097 0.632 146.096375 19.521 173.52655 0.832 263.093445 4.539 273.078003 2.458 335.154724 1.07 339.124969 2.247 363.125031 13.518 363.175812 0.558 364.129333 0.979 380.038086 0.796 380.105896 1.587 380.151947 100.0 391.156708 23.233 392.158905 0.68 408.183533 19.202 END IONS BEGIN IONS TITLE=CCMSLIB00010135987 PEPMASS=408.182 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=MCE-DRUG NAME=MK-2206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)c3n[nH]c(=O)n3cc4)cc2)CCC1 INCHI=InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) INCHIAUX=ULDXWLCXEDXJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135987 SCANS=6263 42.237617 1.406 42.239899 1.413 45.352097 1.766 45.354656 1.887 146.096344 15.98 263.093231 3.82 363.124908 8.984 380.151825 81.814003 391.156555 41.341999 392.15976 2.205 408.183258 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010135988 PEPMASS=501.136 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=MCE-DRUG NAME=447410-57-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3 INCHIAUX=GJUFPAZNBPFNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135988 SCANS=6264 41.038631 0.552 42.033875 1.862 43.017895 0.48 44.049454 1.698 50.015141 1.0 51.022945 8.907 52.030773 2.953 53.002201 1.347 53.038567 7.004 54.03389 0.207 54.046421 0.724 55.017845 1.289 55.054218 0.426 56.049416 1.253 63.022907 1.782 64.030731 1.448 65.038528 7.464 66.010017 0.188 66.046333 35.647999 66.048431 0.502 67.054138 1.398 68.049309 0.588 68.997032 1.634 69.033394 3.45 69.044655 39.422001 69.046829 0.383 70.052505 0.394 70.065018 2.864 77.038467 9.31 78.046356 0.599 79.017792 3.26 79.054085 18.893999 80.025612 1.285 80.049416 0.699 81.033447 5.809 81.069748 3.959 82.04126 1.868 82.065102 0.326 83.049057 0.327 83.060318 1.432 91.054115 1.494 92.025604 10.488 92.036812 0.296 93.033424 0.296 94.041222 17.791 94.043983 0.338 95.012695 17.593 95.015366 0.212 95.049057 32.540001 95.052185 0.473 97.028358 4.013 97.075958 3.21 98.036194 0.714 98.083763 50.097 98.086685 0.535 98.089989 0.57 99.044006 0.569 99.091583 2.303 105.033371 1.668 105.044624 4.458 107.012688 7.501 107.049019 1.684 108.020523 0.659 108.056885 0.53 109.028358 10.931 109.064682 10.779 110.036163 13.514 111.044006 0.928 112.051788 0.776 118.065033 0.27 120.020531 0.229 121.028328 6.579 122.026077 0.419 122.036148 14.988 122.060043 0.238 123.007652 0.532 123.043983 33.396 124.051826 15.213 125.023262 1.11 125.059631 26.938999 126.031143 0.591 127.075264 0.259 135.044052 0.878 137.053574 0.22 137.059723 44.923 137.065918 0.334 137.083481 0.284 138.031082 0.197 138.067566 3.021 140.046783 1.225 141.054642 0.837 149.712677 0.2 149.714188 0.47 149.718613 0.528 153.051697 0.283 153.054596 28.243999 155.067352 0.593 155.070221 53.264 155.077576 0.273 155.099686 0.449 163.053574 0.675 165.065933 10.532 168.101669 0.627 169.031906 0.797 173.518753 0.642 173.522659 0.644 173.525772 0.668 185.02652 0.716 201.021591 100.0 201.065384 0.686 205.133881 0.499 236.152222 1.6 244.062668 0.492 256.064148 0.928 299.106201 12.579 363.068634 0.444 437.173309 0.487 501.134827 7.192 END IONS BEGIN IONS TITLE=CCMSLIB00010135989 PEPMASS=501.136 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=MCE-DRUG NAME=447410-57-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3 INCHIAUX=GJUFPAZNBPFNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135989 SCANS=6265 44.049454 1.698 51.02285 1.315 53.038471 3.071 55.01778 0.463 56.049351 1.162 65.038406 2.202 66.046204 9.486 67.053925 0.656 68.04921 0.588 69.033249 1.706 69.044563 2.413 70.064896 1.449 77.038368 6.508 79.053993 18.893999 81.069672 3.959 91.054085 1.494 92.025505 1.409 94.041107 11.364 95.012558 0.412 95.04892 17.754999 97.07589 1.146 98.08374 45.283001 98.089989 0.57 99.091583 2.303 105.033295 1.668 105.04454 2.904 107.012665 0.782 107.04895 1.684 109.064629 10.779 110.03614 1.363 121.028168 2.174 122.026077 0.419 122.036102 14.988 123.043777 0.955 125.05954 6.66 126.031059 0.483 135.044083 0.531 137.059723 17.018 138.067596 3.021 153.054596 28.243999 155.070221 53.264 155.099686 0.449 163.053574 0.675 165.065918 10.532 168.101669 0.627 169.031906 0.797 173.518753 0.642 185.02652 0.716 201.021591 100.0 201.065384 0.686 205.133881 0.499 236.152222 1.6 244.062668 0.492 256.064148 0.928 299.106201 12.579 363.068634 0.444 437.173309 0.487 501.134827 7.192 END IONS BEGIN IONS TITLE=CCMSLIB00010135990 PEPMASS=501.136 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=MCE-DRUG NAME=447410-57-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3 INCHIAUX=GJUFPAZNBPFNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135990 SCANS=6266 44.049419 3.188 51.02285 2.469 53.038471 5.765 55.01778 0.869 56.049351 2.181 65.038406 4.134 66.046204 17.809999 67.053925 1.231 68.04921 1.104 69.033249 3.203 69.044525 4.531 70.064896 2.721 77.038368 12.219 79.053986 35.471001 81.069672 7.433 91.054085 2.805 92.025505 2.646 94.0411 21.336 95.012558 0.774 95.048912 33.334 97.075821 2.152 98.083633 35.481998 99.091415 2.702 105.033295 3.131 105.04454 5.453 107.012665 1.468 107.04895 3.162 109.064613 20.238001 110.03614 2.56 121.028168 4.081 122.026077 0.787 122.036095 28.138 123.043777 1.794 125.05954 12.503 126.030922 0.907 135.044083 0.996 137.059677 30.274 138.067398 3.089 153.054611 46.807999 155.070236 100.0 155.099686 0.843 165.065964 19.773001 169.032303 1.497 185.026749 1.034 201.022049 3.593 END IONS BEGIN IONS TITLE=CCMSLIB00010135991 PEPMASS=501.136 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=MCE-DRUG NAME=447410-57-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3 INCHIAUX=GJUFPAZNBPFNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135991 SCANS=6267 44.049572 0.488 69.044777 0.471 79.054085 0.813 94.041306 0.533 95.049202 0.429 97.075928 0.962 98.083763 45.283001 98.090012 0.57 99.091614 2.303 109.064888 0.507 122.036194 0.94 126.031197 0.474 137.059723 17.018 138.067657 3.021 153.054581 28.243999 155.070206 47.189999 163.053589 0.635 165.065857 10.139 168.101669 0.627 169.031387 0.612 173.519333 0.642 185.026611 0.716 201.021576 100.0 201.064697 0.686 205.133881 0.499 236.152222 1.6 244.062668 0.492 256.064117 0.928 299.10614 11.766 501.133636 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010135992 PEPMASS=501.136 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=MCE-DRUG NAME=447410-57-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3 INCHIAUX=GJUFPAZNBPFNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135992 SCANS=6268 97.075966 0.514 98.083771 40.269001 98.089958 0.459 99.091789 0.812 137.060013 2.391 138.067688 1.234 153.054596 6.834 155.070221 8.923 163.053574 0.676 165.065918 1.867 173.518097 0.559 185.026123 0.505 201.021591 100.0 201.066132 0.636 236.152237 1.137 256.064209 0.529 299.106232 12.604 363.068634 0.445 437.173309 0.488 501.134918 7.206 END IONS BEGIN IONS TITLE=CCMSLIB00010135993 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135993 SCANS=6269 41.038666 2.192 42.033916 0.431 43.054298 0.367 44.049545 7.469 45.033573 0.754 50.015163 0.55 51.022984 4.924 54.010044 0.14 55.054276 0.103 56.049484 15.694 56.052505 0.211 58.065117 0.198 62.015121 0.78 63.022938 5.478 65.038582 44.157001 65.04071 0.347 68.049484 0.221 70.065102 22.537001 70.06739 0.306 74.015099 0.122 74.02359 0.635 75.022903 0.423 77.038574 0.815 78.046394 0.39 79.054237 0.127 82.065102 0.674 84.044388 0.206 87.022888 0.371 88.030861 0.096 89.038567 5.402 90.046387 0.418 91.050514 0.44 91.054214 100.0 91.056931 1.51 91.059715 0.216 95.049149 0.686 96.08078 0.135 98.060127 0.119 102.046532 0.428 102.050972 0.155 102.05497 29.221001 102.05899 0.227 103.054314 0.107 105.044655 0.138 105.069862 0.973 114.046463 0.116 115.054253 31.052999 115.056313 0.378 115.059113 0.213 116.062057 1.263 116.070595 6.445 117.05732 0.972 117.06076 0.104 117.064957 0.512 117.06987 76.096001 117.072655 0.648 117.076317 0.227 117.080345 0.094 119.085587 0.194 128.062088 0.582 130.065186 0.141 131.085526 0.26 132.080734 0.22 134.096481 13.225 134.098785 0.137 142.086243 0.332 143.085602 0.658 144.080856 0.696 145.064926 0.106 149.712662 0.135 149.715302 0.516 149.717621 0.481 160.112137 20.353001 160.119888 0.128 162.127625 0.224 173.522385 0.276 173.525101 0.264 173.528702 0.249 178.122879 1.771 188.10733 0.278 206.072006 0.278 206.117767 41.450001 206.163116 0.33 232.133698 0.363 303.170746 6.702 303.228455 0.135 349.175995 4.718 END IONS BEGIN IONS TITLE=CCMSLIB00010135994 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135994 SCANS=6270 44.049431 6.207 56.049335 17.556999 56.052505 0.508 70.064949 8.977 74.023361 0.69 91.054024 37.855999 91.060081 0.513 102.047112 0.449 102.054832 19.025999 105.06974 0.805 115.053978 0.606 116.070526 11.846 117.069733 49.030998 134.096405 8.355 143.085556 0.506 144.080963 0.478 160.112137 19.287001 162.127457 0.508 173.522018 0.666 173.528702 0.601 178.122925 2.274 188.107391 0.474 206.072006 0.67 206.117767 100.0 206.163116 0.796 232.133759 0.687 303.170746 16.169001 303.228455 0.326 349.175995 11.383 END IONS BEGIN IONS TITLE=CCMSLIB00010135995 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135995 SCANS=6271 44.04937 12.659 56.04932 35.806999 56.052505 1.037 70.064903 18.309999 74.023361 1.407 91.053993 77.209 91.060081 1.045 102.054749 38.804001 105.06974 1.641 115.053978 1.237 116.07045 7.457 117.069717 100.0 134.096359 17.040001 143.085556 1.032 160.112167 21.787001 173.522217 1.359 173.528763 1.117 206.118073 2.598 END IONS BEGIN IONS TITLE=CCMSLIB00010135996 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135996 SCANS=6272 44.049564 3.073 56.04953 1.348 70.06514 1.972 91.055176 0.821 102.047112 0.475 102.054916 18.073 116.070564 12.53 117.069878 7.394 134.096466 5.834 144.080963 0.505 160.112152 20.399 162.127457 0.537 173.52182 0.701 178.122879 2.405 188.107391 0.502 206.117783 100.0 206.163025 0.731 232.133759 0.727 303.170654 11.724 349.176392 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010135997 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135997 SCANS=6273 70.065094 0.739 91.055061 0.312 102.054871 3.182 116.070496 9.521 117.069702 0.897 134.096313 0.737 160.111984 3.092 173.528641 0.601 178.123093 0.489 206.072006 0.67 206.117752 100.0 206.163208 0.796 303.170807 16.169001 303.228455 0.326 349.175964 11.383 END IONS BEGIN IONS TITLE=CCMSLIB00010135998 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135998 SCANS=6274 44.049355 12.659 56.049309 35.806999 56.052505 1.037 70.06488 18.309999 74.023361 1.407 91.053978 77.209 91.060081 1.045 102.054741 38.804001 105.06974 1.641 115.053978 1.237 116.070442 7.457 117.06971 100.0 134.096359 17.040001 143.085556 1.032 160.112198 21.787001 173.522217 1.359 206.118149 2.598 END IONS BEGIN IONS TITLE=CCMSLIB00010135999 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010135999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010135999 SCANS=6275 44.049545 3.073 56.049526 1.348 70.065147 1.972 91.055176 0.821 102.047112 0.475 102.054886 18.073 116.070534 12.53 117.069855 7.394 134.096405 5.834 144.080963 0.505 160.112106 20.399 162.127457 0.537 173.521622 0.701 178.122864 2.405 188.107391 0.502 206.117706 100.0 206.163025 0.731 232.133759 0.727 303.170532 11.724 349.176392 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010136000 PEPMASS=349.176 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=MCE-DRUG NAME=Enalaprilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 INCHIAUX=LZFZMUMEGBBDTC-QEJZJMRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136000 SCANS=6276 70.065094 0.739 91.055061 0.312 102.054916 3.182 116.070549 9.521 117.069702 0.897 134.096313 0.737 160.112015 3.092 173.528641 0.601 178.123093 0.489 206.072006 0.67 206.117706 100.0 206.163208 0.796 303.170654 16.169001 303.228455 0.326 349.175568 11.383 END IONS BEGIN IONS TITLE=CCMSLIB00010136001 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136001 SCANS=6277 41.038651 1.274 41.792152 0.725 41.794441 0.55 42.03389 0.26 44.049641 0.6 44.979424 6.886 46.995056 0.928 51.022972 1.245 52.030819 0.354 53.038616 0.932 55.017872 0.386 55.054409 0.318 56.049538 0.416 58.995052 4.963 61.010654 0.286 62.015125 0.206 63.02293 4.586 65.038582 4.725 66.046417 0.166 67.041611 1.099 67.054214 8.212 68.049492 0.967 68.979347 0.882 70.065216 0.38 70.994957 2.094 73.010651 0.481 73.028351 0.236 74.015068 0.288 75.022896 0.613 76.030754 0.231 77.038544 1.552 78.046387 1.978 79.054253 4.015 80.049438 1.34 81.057327 2.085 81.069817 0.414 82.065163 0.674 84.08094 0.702 85.010651 0.857 87.022896 0.719 89.038551 7.753 90.046387 2.677 91.05426 4.34 92.062103 0.22 93.057236 0.232 93.070053 0.361 94.065155 0.883 95.049141 3.229 95.072868 0.191 96.080818 2.343 97.010681 7.605 98.015076 0.419 99.022858 0.213 99.026398 1.932 99.044258 1.526 100.030655 0.157 102.046394 0.66 103.054253 1.061 104.06205 0.462 105.044769 0.603 105.069939 3.815 108.002815 0.751 108.080803 1.153 109.01059 0.427 110.015144 0.197 110.018478 0.378 110.096756 0.398 111.008423 0.666 111.012268 0.589 111.023178 0.296 111.026344 93.417 111.030182 0.414 111.041008 0.341 111.044464 0.595 112.075653 0.426 113.038559 0.241 114.046494 0.156 115.05426 32.101002 115.056259 0.238 115.058952 0.248 116.053093 0.27 116.06208 13.025 116.064583 0.17 117.07 3.095 118.065063 0.221 118.07769 0.457 120.080872 2.166 121.01104 0.494 122.015091 0.35 122.018463 0.67 122.096497 3.507 123.02285 0.207 123.026405 21.377001 123.104317 1.375 124.034081 0.192 124.112335 0.582 125.031128 0.393 125.034309 0.35 125.042099 24.065001 126.046394 1.002 127.054214 0.463 128.062012 0.423 128.070526 0.324 129.070114 0.664 130.075531 0.285 130.086243 4.418 133.010666 0.292 134.018524 18.681999 134.020859 0.267 134.096283 0.378 135.026382 4.907 136.034225 0.78 137.042114 6.632 139.05423 1.726 140.062073 0.268 140.070404 0.394 140.982986 0.593 141.069839 0.535 142.086349 12.071 143.086395 0.292 145.064804 0.429 147.026459 1.146 148.034225 0.989 148.075821 0.562 149.014648 0.295 149.031113 0.561 149.034958 0.363 149.042023 73.094002 149.049042 0.594 149.069672 0.364 149.712479 0.305 149.716034 0.879 149.719421 0.215 150.046417 1.902 150.091446 0.45 151.054245 0.407 151.057678 7.716 152.062057 5.141 153.07016 0.778 153.073273 0.159 154.077774 0.161 154.086517 0.574 155.060303 0.351 155.085602 0.321 155.088638 0.206 156.101852 0.393 161.038544 0.218 161.042343 0.771 162.046478 0.579 163.054199 0.512 163.057892 0.851 164.061996 0.34 165.070084 2.463 166.077805 1.286 166.086426 7.654 167.085175 0.344 167.094193 0.603 168.102036 15.117 169.064911 0.336 170.018463 0.207 171.026489 3.123 172.034576 1.14 173.042404 0.741 173.520538 0.44 173.523041 0.49 173.526871 0.495 173.531952 0.321 174.050995 0.324 176.062134 0.354 177.070053 0.175 178.077789 1.054 179.08609 1.255 180.093964 1.732 180.102051 0.591 181.101532 2.246 184.034485 4.746 185.042404 2.949 186.050323 1.188 187.057968 1.844 188.066025 0.399 189.073868 0.319 189.991104 0.285 190.998444 0.276 197.04216 1.714 198.050201 7.838 199.036606 0.327 199.058014 10.257 200.066101 0.388 201.073486 1.073 202.998688 0.478 204.006836 0.921 205.014832 0.473 206.022247 0.337 207.030533 0.603 213.073639 6.522 214.081482 4.96 216.006363 0.363 217.014526 1.957 218.0224 0.492 219.030167 1.337 221.045563 0.705 230.022232 0.288 231.030319 1.226 232.038116 3.828 232.115936 0.484 245.045197 0.354 247.001541 0.608 247.013229 0.446 247.046097 0.319 247.04953 0.201 247.061172 100.0 247.076294 0.314 247.108688 0.454 247.121231 0.762 249.077133 0.596 260.111267 0.365 263.097717 0.568 278.121216 28.106001 278.139008 0.213 376.028137 0.298 376.084961 0.33 376.140167 37.959 END IONS BEGIN IONS TITLE=CCMSLIB00010136002 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136002 SCANS=6278 41.792152 0.725 41.794441 0.55 44.049641 0.6 44.979534 3.056 55.054409 0.318 56.049599 0.272 58.995113 4.963 61.010654 0.286 65.038795 0.482 67.041634 0.397 67.054344 1.859 68.049583 0.803 70.065346 0.38 70.994789 0.304 73.010719 0.481 77.038635 0.356 78.046539 0.441 79.054375 3.09 80.0495 0.705 81.057411 2.034 82.065254 0.671 84.08094 0.702 85.010834 0.624 91.05442 2.607 93.070389 0.285 94.065285 0.867 95.049347 1.38 96.08094 2.343 97.01078 5.778 99.026459 1.932 99.044258 1.526 103.054466 0.528 105.045158 0.295 105.070091 3.521 108.081047 0.476 109.010513 0.32 110.096756 0.398 111.008423 0.666 111.012268 0.589 111.026428 93.417 111.041008 0.341 111.044464 0.595 112.075653 0.426 115.054413 26.525 116.053093 0.27 116.062271 4.407 117.070129 3.095 118.077736 0.457 120.081055 2.073 121.011436 0.494 122.096649 3.507 123.026451 21.377001 123.104668 0.496 124.112457 0.582 125.031128 0.393 125.034309 0.35 125.04216 24.065001 128.070541 0.324 129.070358 0.664 130.075531 0.285 130.086243 4.418 134.018738 11.638 134.096191 0.378 135.026474 4.907 136.034363 0.715 137.042221 6.632 140.070297 0.393 140.983154 0.593 141.069794 0.295 142.086349 12.071 143.086395 0.292 147.026779 1.117 148.034393 0.989 148.076141 0.295 149.014648 0.295 149.031113 0.561 149.042084 65.392998 149.069672 0.364 150.091583 0.394 151.057816 7.559 153.070801 0.778 154.086975 0.451 156.101852 0.393 161.042419 0.771 163.058029 0.851 165.070358 1.778 166.086594 6.547 167.084503 0.344 168.102173 12.274 171.027145 0.84 172.03476 1.14 173.042709 0.741 173.520538 0.44 173.527863 0.495 173.531952 0.321 174.050995 0.324 179.086182 1.255 180.094162 1.732 181.101593 2.246 184.034882 1.926 185.042511 2.949 186.050491 1.188 187.05806 1.844 188.066025 0.399 189.07428 0.319 189.991562 0.281 190.998413 0.276 197.042404 0.53 198.050323 7.838 199.036606 0.327 199.058105 10.257 200.066452 0.388 201.073517 1.073 204.006927 0.921 205.015106 0.473 206.022247 0.337 207.030533 0.603 213.073685 6.522 214.081573 4.96 217.014679 1.884 218.0224 0.492 219.030182 1.337 221.045563 0.705 230.022232 0.288 231.030655 0.992 232.03833 3.828 232.116379 0.294 245.045197 0.354 247.001541 0.608 247.013229 0.446 247.061172 100.0 247.108688 0.454 247.121231 0.762 249.077133 0.596 260.111267 0.365 263.098114 0.324 278.121368 28.106001 376.028137 0.298 376.084961 0.33 376.140167 37.959 END IONS BEGIN IONS TITLE=CCMSLIB00010136003 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136003 SCANS=6279 44.049641 0.643 44.979534 3.271 55.054409 0.341 56.049599 0.291 58.995121 5.313 61.010654 0.306 65.038795 0.516 67.041634 0.425 67.054344 1.99 68.049583 0.86 70.065346 0.406 70.994789 0.325 73.010719 0.515 77.038635 0.382 78.046539 0.472 79.054375 3.308 80.0495 0.755 81.057411 2.177 82.065254 0.718 84.08094 0.751 85.010834 0.668 91.05442 2.791 93.070389 0.305 94.065285 0.928 95.049347 1.477 96.08094 2.508 97.010803 6.185 99.026512 2.068 99.044258 1.633 103.054466 0.566 105.045158 0.316 105.070107 3.769 108.081047 0.51 109.010513 0.342 110.096756 0.426 111.008423 0.713 111.012268 0.63 111.026497 100.0 111.041008 0.365 111.044464 0.637 115.05442 28.393999 116.053093 0.289 116.062271 4.718 117.070129 3.313 118.077736 0.489 120.081055 2.219 121.011436 0.529 122.096703 3.754 123.026512 22.882999 123.104668 0.531 124.112457 0.623 125.031128 0.421 125.034309 0.374 125.042206 25.761 129.070358 0.711 134.018738 12.458 134.096191 0.405 135.026566 5.253 136.034363 0.765 137.042328 7.099 140.983154 0.635 141.069794 0.316 142.086533 5.87 143.086395 0.312 147.026779 1.195 148.034393 1.059 148.076141 0.316 149.014648 0.316 149.031113 0.601 149.042313 47.220001 150.091583 0.422 151.057983 5.429 153.070801 0.832 154.086975 0.483 161.042419 0.826 163.058243 0.911 165.070358 1.903 166.086777 6.559 167.084503 0.368 168.102448 9.812 171.027145 0.899 172.03476 1.221 173.042709 0.793 173.519669 0.471 173.528458 0.494 174.050995 0.346 179.086182 1.344 180.094162 1.854 181.101593 2.404 184.034882 2.062 185.042572 3.157 186.050491 1.272 187.058167 1.974 188.066696 0.428 189.07428 0.341 189.991562 0.301 190.998413 0.296 197.042404 0.567 198.050385 8.39 199.036606 0.35 199.058136 10.98 200.066452 0.415 201.073837 1.063 204.006927 0.986 205.015106 0.506 206.022247 0.361 207.030533 0.646 213.073944 6.981 214.081711 5.31 217.014679 2.017 218.0224 0.526 219.030441 1.333 230.022232 0.309 231.030655 1.062 232.038391 4.098 232.116379 0.315 245.045807 0.29 247.061935 2.065 263.098114 0.347 278.121582 0.639 END IONS BEGIN IONS TITLE=CCMSLIB00010136004 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136004 SCANS=6280 58.995071 1.051 97.010643 1.13 99.026329 0.853 105.069962 0.486 111.026283 35.499001 112.075653 0.426 115.054306 1.901 122.09642 0.801 123.026306 6.283 125.041969 5.373 128.070541 0.324 130.086288 3.532 135.026291 1.896 137.042023 3.021 140.070297 0.393 142.086319 12.071 149.041977 65.392998 149.069672 0.364 151.057693 7.559 156.101852 0.393 163.05777 0.716 166.086441 6.547 168.102036 12.274 173.531952 0.321 185.041885 0.301 187.057922 1.236 188.065247 0.344 198.049805 0.821 199.057831 0.658 201.073227 1.073 213.073441 6.227 214.08139 4.897 219.029953 1.337 221.045563 0.705 232.037949 0.577 245.044739 0.354 247.001495 0.608 247.013229 0.446 247.061157 100.0 247.108688 0.454 247.121231 0.762 249.07695 0.478 260.111267 0.365 278.121338 28.106001 376.084961 0.33 376.139984 7.46 END IONS BEGIN IONS TITLE=CCMSLIB00010136005 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136005 SCANS=6281 41.792152 0.862 41.794441 0.654 97.010864 0.322 111.026253 8.199 123.026237 1.438 125.042076 1.076 130.075531 0.338 130.086197 5.253 135.026215 0.522 137.041931 0.728 142.086288 11.679 149.041946 23.895 151.0578 1.926 166.086426 1.489 168.102005 6.861 173.521439 0.505 173.527313 0.589 187.057907 0.349 213.073471 1.235 214.081833 1.098 247.001602 0.704 247.061172 100.0 249.077286 0.708 278.121429 21.618999 376.028137 0.355 376.140198 45.133999 END IONS BEGIN IONS TITLE=CCMSLIB00010136006 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136006 SCANS=6282 44.049641 0.643 44.979534 3.271 55.054409 0.341 56.049599 0.291 58.995129 5.313 61.010654 0.306 65.038795 0.516 67.041634 0.425 67.054344 1.99 68.049583 0.86 70.065346 0.406 70.994789 0.325 73.010719 0.515 77.038635 0.382 78.046539 0.472 79.054375 3.308 80.0495 0.755 81.057411 2.177 82.065254 0.718 84.08094 0.751 85.010834 0.668 91.05442 2.791 93.070389 0.305 94.065285 0.928 95.049347 1.477 96.08094 2.508 97.010834 6.185 99.026512 2.068 99.044258 1.633 103.054466 0.566 105.045158 0.316 105.070122 3.769 108.081047 0.51 109.010513 0.342 110.096756 0.426 111.008423 0.713 111.012268 0.63 111.026527 100.0 111.041008 0.365 111.044464 0.637 115.054443 28.393999 116.053093 0.289 116.062317 4.718 117.070129 3.313 118.077736 0.489 120.081055 2.219 121.011436 0.529 122.096703 3.754 123.026535 22.882999 123.104668 0.531 124.112457 0.623 125.031128 0.421 125.034309 0.374 125.042236 25.761 129.070358 0.711 134.018768 12.458 134.096191 0.405 135.026627 5.253 136.034363 0.765 137.042343 7.099 140.983154 0.635 141.069794 0.316 142.086563 5.87 143.086395 0.312 147.026779 1.195 148.034393 1.059 148.076141 0.316 149.014648 0.316 149.031113 0.601 149.042343 47.220001 150.091583 0.422 151.058014 5.429 153.070801 0.832 154.086975 0.483 161.042419 0.826 163.058243 0.911 165.070358 1.903 166.086777 6.559 167.084503 0.368 168.102448 9.812 171.027145 0.899 172.03476 1.221 173.042709 0.793 173.528458 0.494 174.050995 0.346 179.086182 1.344 180.094162 1.854 181.101593 2.404 184.034882 2.062 185.042572 3.157 186.050491 1.272 187.058167 1.974 188.066696 0.428 189.07428 0.341 189.991562 0.301 190.998413 0.296 197.042404 0.567 198.050385 8.39 199.036606 0.35 199.058136 10.98 200.066452 0.415 201.073837 1.063 204.006927 0.986 205.015106 0.506 206.022247 0.361 207.030533 0.646 213.073959 6.981 214.081772 5.31 217.014679 2.017 218.0224 0.526 219.030441 1.333 230.022232 0.309 231.030655 1.062 232.038376 4.098 232.116379 0.315 245.045807 0.29 247.061935 2.065 263.098114 0.347 278.121582 0.639 END IONS BEGIN IONS TITLE=CCMSLIB00010136007 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136007 SCANS=6283 58.995071 1.051 97.010643 1.13 99.026329 0.853 105.069962 0.486 111.026306 35.499001 112.075653 0.426 115.054306 1.901 122.09642 0.801 123.026306 6.283 125.041992 5.373 128.070541 0.324 130.086288 3.532 135.026291 1.896 137.042023 3.021 140.070297 0.393 142.086334 12.071 149.041992 65.392998 149.069672 0.364 151.057693 7.559 156.101852 0.393 163.05777 0.716 166.086456 6.547 168.102066 12.274 173.531952 0.321 185.041885 0.301 187.057922 1.236 188.065247 0.344 198.049805 0.821 199.057831 0.658 201.073227 1.073 213.073486 6.227 214.081375 4.897 219.029953 1.337 221.045563 0.705 232.037949 0.577 245.044739 0.354 247.001495 0.608 247.013229 0.446 247.061142 100.0 247.108688 0.454 247.121231 0.762 249.07695 0.478 260.111267 0.365 278.121307 28.106001 376.084961 0.33 376.139954 7.46 END IONS BEGIN IONS TITLE=CCMSLIB00010136008 PEPMASS=376.14 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=MCE-DRUG NAME=tiagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 INCHIAUX=PBJUNZJWGZTSKL-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136008 SCANS=6284 41.792152 0.862 41.794441 0.654 97.010864 0.322 111.026276 8.199 123.026237 1.438 125.042076 1.076 130.075531 0.338 130.086227 5.253 135.026215 0.522 137.041931 0.728 142.086304 11.679 149.041962 23.895 151.0578 1.926 166.086426 1.489 168.10202 6.861 173.521439 0.505 187.057907 0.349 213.073471 1.235 214.081833 1.098 247.001602 0.704 247.061172 100.0 249.077286 0.708 278.121429 21.618999 376.028137 0.355 376.140167 45.133999 END IONS BEGIN IONS TITLE=CCMSLIB00010136009 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136009 SCANS=6285 41.038651 1.153 42.033905 1.945 49.021023 0.351 49.023804 0.443 53.013504 0.207 53.038589 0.214 54.03389 0.155 55.01783 42.249001 55.029228 0.17 55.054176 2.999 56.049423 8.11 57.069965 0.165 65.038574 4.282 67.041634 0.646 67.054092 1.084 68.049461 0.817 69.057297 0.249 70.028725 0.201 77.038597 0.832 78.046387 0.356 80.049446 0.639 81.057259 0.153 82.064987 2.071 84.044228 3.414 84.073837 0.541 84.080528 93.249001 84.083046 0.903 84.086494 2.464 84.089371 2.15 84.092224 0.968 93.033478 1.311 94.065086 0.222 95.049156 0.602 96.044411 0.332 96.080612 2.652 111.043915 0.584 115.054214 0.557 129.044754 0.553 129.057327 0.307 138.085037 0.531 138.091202 100.0 138.097626 0.756 138.102112 1.07 138.110168 0.948 138.115524 0.678 141.069916 0.998 142.052567 0.39 149.699554 0.171 149.704803 0.225 149.707794 0.265 149.712173 0.407 149.716049 0.949 149.717697 0.635 149.720581 0.353 149.724365 0.331 149.726822 0.258 153.044724 0.314 154.039993 0.506 155.060318 0.557 156.068039 0.218 166.052704 0.614 167.047913 0.177 169.063644 0.297 170.072708 0.367 171.066757 0.703 173.513702 0.292 173.523071 0.552 173.526306 0.332 173.530655 0.456 178.065109 0.163 181.050949 4.733 183.079147 1.378 184.074463 3.566 194.058914 0.681 195.068222 0.209 196.075699 0.418 198.077576 0.175 199.06163 0.27 204.081009 0.311 205.065216 0.164 205.076233 0.259 206.060272 0.169 208.075974 0.309 209.046097 1.229 210.077606 2.57 211.08548 1.093 214.065384 0.219 233.071198 0.424 235.08699 1.411 260.082001 0.35 262.097565 0.243 277.10849 1.09 287.09314 2.104 304.119751 22.808001 441.203522 23.469999 END IONS BEGIN IONS TITLE=CCMSLIB00010136010 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136010 SCANS=6286 49.021023 0.376 49.023804 0.476 55.017647 9.82 55.054005 1.348 56.049263 4.411 65.038391 0.693 67.053902 0.759 82.064789 1.432 84.044029 2.781 84.073837 0.58 84.080421 100.0 84.086494 2.642 84.089371 2.305 84.092224 1.038 96.080414 1.904 111.043762 0.626 138.091034 86.997002 138.102112 1.147 138.110168 1.017 138.115524 0.727 149.71608 0.532 173.513702 0.313 173.52124 0.553 173.530655 0.489 181.050522 0.507 183.078979 1.031 184.074448 0.695 209.04628 0.668 210.07756 1.594 211.085403 1.003 235.08786 0.438 277.108032 0.797 287.093414 1.186 304.119904 24.459 441.203522 25.169001 END IONS BEGIN IONS TITLE=CCMSLIB00010136011 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136011 SCANS=6287 55.017635 9.82 55.054005 1.348 56.049267 4.411 65.038391 0.693 67.053879 0.759 82.064819 1.432 84.044037 2.781 84.07383 0.58 84.080421 100.0 84.086502 2.642 84.089371 2.305 84.092224 1.038 96.080444 1.735 111.043762 0.626 138.09108 41.431999 138.102142 0.562 173.53006 0.489 181.050522 0.507 183.078979 1.031 184.074448 0.695 209.04628 0.668 210.07756 1.594 211.085403 1.003 235.08786 0.438 277.108032 0.797 287.093414 1.186 304.119995 16.386 END IONS BEGIN IONS TITLE=CCMSLIB00010136012 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136012 SCANS=6288 49.021023 1.496 49.023804 1.889 84.080345 9.265 96.080254 2.186 138.090927 52.411999 149.71608 2.113 173.52124 2.198 304.119537 6.702 441.203522 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136013 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136013 SCANS=6289 55.01767 5.106 56.049255 1.663 67.05394 0.634 82.064743 0.973 84.044029 2.671 84.073845 0.512 84.080421 89.309998 84.086479 2.309 84.089363 2.015 84.092224 0.992 96.080437 2.189 138.091034 100.0 138.102097 1.319 138.110168 1.169 138.115524 0.836 173.513702 0.36 173.531281 0.541 304.119904 28.115 441.204224 0.467 END IONS BEGIN IONS TITLE=CCMSLIB00010136014 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136014 SCANS=6290 55.017628 9.82 55.054005 1.348 56.049259 4.411 65.038391 0.693 67.053879 0.759 82.064819 1.432 84.044037 2.781 84.07383 0.58 84.080414 100.0 84.086502 2.642 84.089371 2.305 84.092224 1.038 96.080391 1.735 111.043762 0.626 138.091064 41.431999 138.102142 0.562 181.050522 0.507 183.078979 1.031 184.074448 0.695 209.04628 0.668 210.07756 1.594 211.085403 1.003 235.08786 0.438 277.108032 0.797 287.093414 1.186 304.119965 16.386 END IONS BEGIN IONS TITLE=CCMSLIB00010136015 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136015 SCANS=6291 49.021023 1.496 49.023804 1.889 84.080345 9.265 96.080254 2.186 138.090897 52.411999 149.71608 2.113 173.52124 2.198 304.119537 6.702 441.2034 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136016 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=936563-87-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136016 SCANS=6292 55.017654 5.106 56.049255 1.663 67.05394 0.634 82.064743 0.973 84.044029 2.671 84.073845 0.512 84.080406 89.309998 84.086479 2.309 84.089363 2.015 84.092224 0.992 96.080391 2.189 138.091019 100.0 138.102097 1.319 138.110168 1.169 138.115524 0.836 173.531723 0.421 304.119873 28.115 441.204224 0.467 END IONS BEGIN IONS TITLE=CCMSLIB00010136017 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=MCE-DRUG NAME=Albendazole oxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 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=3 SPECTRUMID=CCMSLIB00010136017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136017 SCANS=6293 41.02607 0.141 41.038517 0.25 42.033901 0.13 43.05426 0.112 44.979416 2.608 47.753639 0.109 50.015152 0.751 51.022972 0.883 52.003918 0.211 52.01823 0.415 52.030788 0.557 53.026047 0.373 54.033871 0.245 54.046436 0.173 57.987186 0.124 59.990246 0.134 60.009151 0.108 60.011158 0.076 62.015133 0.102 62.98991 0.139 63.022926 0.739 64.018173 0.632 64.030746 0.74 65.026001 0.285 65.038567 1.86 66.046402 0.283 67.041634 0.817 68.013092 0.131 68.025658 0.114 68.979324 1.978 69.008316 0.415 69.97464 0.067 69.987144 0.616 70.994949 0.088 76.018158 0.834 76.030716 0.126 77.025978 18.166 77.027992 0.244 78.013344 0.219 78.033813 1.127 79.02903 0.112 79.041634 1.344 80.036896 0.055 80.049507 0.097 81.033524 0.113 81.987137 0.752 82.028732 0.891 82.982368 0.361 82.99498 0.092 83.990219 0.199 84.959465 0.227 84.99807 0.091 85.969528 0.108 89.025986 0.174 90.033806 1.412 91.029083 0.151 91.041641 1.077 92.036873 4.159 92.049461 0.841 92.97934 0.378 93.044716 0.239 93.05732 0.107 93.97464 0.058 93.987144 1.224 94.028763 0.132 94.041245 0.054 94.052567 0.053 94.982437 0.083 94.994995 3.079 95.036545 0.603 95.99025 0.423 96.002823 1.667 96.044365 0.298 97.0522 0.133 102.033791 0.058 103.02906 0.631 103.041649 2.166 104.032776 0.081 104.036888 14.798 104.040482 0.152 104.049484 0.215 105.044724 3.066 106.052536 0.228 106.995049 0.088 107.060486 0.06 107.990234 0.087 108.985519 0.075 108.998055 3.955 109.010635 0.124 109.993309 0.364 110.005867 0.224 111.013741 0.2 116.036903 0.338 117.044678 0.071 118.039993 0.141 118.052567 2.045 119.023987 0.156 119.045418 0.062 119.047813 6.613 119.049866 0.097 119.060417 1.831 119.990234 0.752 120.04435 0.117 120.985466 0.079 120.998077 2.766 121.039658 0.19 122.005898 10.193 122.008118 0.104 122.010979 0.078 122.034882 0.192 122.047485 0.1 123.013741 0.613 124.021538 0.054 129.044754 0.616 130.040009 1.745 130.052734 0.108 131.023956 0.133 131.042038 0.155 131.044891 0.054 131.047821 21.285 131.050247 0.163 131.053619 0.16 131.06044 0.183 132.031769 0.152 132.055649 2.336 133.063553 0.762 134.005905 0.399 134.047501 0.13 134.071304 0.732 134.096786 0.177 135.001144 0.547 135.055298 0.413 136.009033 7.14 136.011505 0.054 136.015244 0.066 136.021515 0.093 136.026703 0.093 136.993057 0.112 137.016785 0.133 137.034637 0.193 145.063431 0.491 146.034927 1.28 146.07135 3.211 147.001175 0.98 147.04277 2.404 147.055389 0.289 147.079117 0.188 148.009033 0.247 148.050598 0.156 148.063217 0.053 148.993118 0.08 149.016846 1.428 149.704193 0.082 149.712952 0.129 149.715897 0.261 149.719467 0.135 149.726654 0.079 149.728729 0.075 150.024643 0.526 151.03244 0.198 152.027695 0.067 158.034973 1.139 159.032776 0.171 159.035141 0.406 159.04277 54.271999 159.050568 0.405 159.05278 0.135 159.055084 0.083 160.050629 8.495 161.016785 0.4 162.012131 0.908 162.996338 0.081 163.019989 9.978 163.02803 0.068 164.004044 0.235 164.027817 0.466 165.011917 0.403 166.019699 0.177 172.050674 0.191 173.520248 0.119 173.521942 0.084 173.523758 0.134 173.526627 0.054 175.037903 0.373 177.035675 0.473 178.00708 0.077 178.043579 0.775 179.027466 0.218 179.051453 0.146 180.022873 0.309 180.984344 0.113 186.06665 0.146 189.99707 0.089 190.007111 17.038 190.015228 0.074 190.017349 0.121 190.999008 0.082 191.001724 0.139 191.004684 0.397 191.006836 0.247 191.011292 0.184 191.014954 49.765999 191.025177 0.324 191.027954 0.125 191.032822 1.653 191.069092 9.385 191.079559 0.06 192.077011 1.453 205.084671 0.154 206.002029 0.155 207.009979 7.418 207.971344 0.152 207.982742 0.113 207.99942 0.12 208.002853 0.188 208.005997 0.632 208.008453 0.3 208.017746 100.0 208.024078 0.194 208.026886 0.806 208.029175 0.724 208.032761 0.286 208.035614 0.119 208.03894 0.068 208.063873 0.198 218.09259 0.134 221.897049 0.151 222.008606 0.119 222.020828 0.067 222.033493 10.958 223.041412 0.38 233.116669 0.135 234.123734 0.11 238.028275 0.159 239.036194 7.291 239.986862 0.274 239.998154 0.2 240.029404 0.262 240.032715 0.146 240.044006 38.994999 240.055359 0.213 240.058228 0.239 240.089874 0.214 240.101181 0.245 250.065079 0.322 265.088715 0.36 282.09137 5.826 282.222534 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010136018 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=MCE-DRUG NAME=Albendazole oxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 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=3 SPECTRUMID=CCMSLIB00010136018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136018 SCANS=6294 41.038517 0.677 43.05426 0.304 60.009151 0.293 78.013313 0.416 84.959465 0.614 105.044655 0.43 118.052505 1.374 119.060295 1.152 122.005821 2.812 131.047974 0.903 132.055679 0.403 133.063583 1.093 134.047531 0.353 134.071472 0.371 134.096786 0.479 145.063293 0.455 146.07135 2.558 147.078964 0.36 149.016922 1.189 149.714539 0.38 150.02449 0.475 159.042847 57.650002 160.050598 9.048 161.016632 0.34 163.020493 0.469 165.01239 0.32 172.050674 0.516 173.519669 0.323 175.037888 0.344 178.043793 0.692 180.02298 0.572 180.984344 0.305 186.06665 0.394 190.007278 15.316 191.01506 25.287001 191.033096 4.477 191.069214 14.394 192.077057 3.935 205.084671 0.417 207.010223 20.089001 207.971344 0.412 207.982742 0.306 208.017975 70.329002 208.063873 0.537 218.09259 0.362 221.896973 0.41 222.008606 0.324 222.033646 14.141 223.041412 1.03 233.116669 0.367 234.123734 0.297 239.036331 11.636 239.986862 0.742 239.998154 0.541 240.044098 100.0 240.089874 0.58 240.101181 0.663 250.065079 0.872 265.088715 0.974 282.09137 15.779 282.222534 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010136019 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=MCE-DRUG NAME=Albendazole oxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 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=3 SPECTRUMID=CCMSLIB00010136019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136019 SCANS=6295 41.038517 1.121 43.05426 0.503 84.959465 1.017 105.044655 0.712 118.052505 2.276 119.060295 1.908 122.005821 4.657 131.047974 1.495 132.055679 0.668 133.063583 1.81 134.047531 0.585 134.071472 0.614 134.096786 0.793 145.063293 0.754 146.07135 4.236 147.078964 0.597 149.016922 1.969 150.02449 0.786 159.042831 95.482002 160.050613 14.985 161.016632 0.563 163.020493 0.777 165.01239 0.529 172.050674 0.855 175.037888 0.571 178.043503 1.146 180.02298 0.947 186.06665 0.653 190.007294 25.367001 191.015045 41.881001 191.033096 7.415 191.06926 7.457 207.010254 33.272999 207.971344 0.682 207.982742 0.507 208.018051 100.0 208.063843 0.639 222.034378 1.058 223.041473 0.744 END IONS BEGIN IONS TITLE=CCMSLIB00010136020 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=MCE-DRUG NAME=Albendazole oxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 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=3 SPECTRUMID=CCMSLIB00010136020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136020 SCANS=6296 78.013313 0.591 159.043106 3.364 160.050491 1.042 173.519669 0.46 178.044418 0.455 190.007217 7.776 191.016022 0.594 191.069229 20.466999 192.077057 5.596 205.084671 0.593 207.010162 7.92 208.017929 100.0 208.063889 0.763 218.09259 0.514 222.033615 20.107 223.041443 1.465 239.036316 16.545 240.044128 84.646004 250.064972 1.239 265.088654 1.384 282.091309 4.283 282.222534 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010136021 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=MCE-DRUG NAME=Albendazole oxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 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=3 SPECTRUMID=CCMSLIB00010136021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136021 SCANS=6297 60.009151 0.293 149.714539 0.38 159.043289 0.359 180.984344 0.305 190.007202 0.736 191.069183 7.784 192.077072 3.702 207.009796 0.483 208.017944 19.558001 221.896973 0.41 222.008606 0.324 222.03363 9.206 223.041229 0.386 233.116669 0.367 234.123734 0.297 239.036362 7.695 239.986862 0.742 239.998154 0.541 240.044083 100.0 240.089874 0.58 240.101181 0.663 250.065201 0.806 265.088837 0.568 282.09137 15.779 END IONS BEGIN IONS TITLE=CCMSLIB00010136022 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136022 SCANS=6298 42.033913 0.19 48.984016 0.54 50.015141 0.27 51.02298 7.705 52.018223 0.221 52.0308 0.738 57.934826 0.451 61.269047 0.135 61.271801 0.232 62.015133 0.268 62.989941 0.095 63.022945 5.838 64.030785 0.394 65.038589 1.319 66.046394 0.151 67.041611 0.077 70.065002 0.176 72.080635 2.704 72.983948 3.766 74.999619 0.99 78.033813 16.652 78.035988 0.269 79.041649 3.28 89.038582 12.916 89.041077 0.222 90.046417 5.584 90.048958 0.104 91.054276 0.119 92.049515 0.199 92.903648 0.37 93.044685 0.07 93.05732 2.206 93.901459 0.056 95.03653 0.144 96.044388 13.243 96.047569 0.136 96.983932 0.221 98.999611 6.941 99.002541 0.105 108.044479 0.057 110.06012 0.061 118.052589 0.152 119.055367 0.216 119.060387 39.433998 119.062599 0.796 119.065399 0.331 119.067741 0.337 119.080147 0.17 119.917511 0.097 120.068199 26.046 120.071793 0.343 120.075775 0.156 121.076019 0.253 124.997398 0.061 125.004509 0.089 125.009811 0.541 125.012245 0.073 125.015251 94.080002 125.017639 1.956 125.020622 0.691 125.02388 0.759 125.026688 0.07 125.031822 0.081 125.036591 0.405 125.042465 0.143 132.08078 0.066 137.928116 0.325 138.935852 0.121 149.714447 0.297 149.717407 0.267 152.951584 0.2 155.894135 0.133 170.917786 0.937 173.522018 0.085 173.524231 0.182 173.527939 0.128 173.530151 0.119 181.076218 0.085 182.084213 0.077 188.928604 0.314 209.107712 0.328 210.115433 0.435 243.069748 0.062 244.076859 0.078 245.025269 0.379 245.036835 0.286 245.06076 0.17 245.065048 0.225 245.069504 0.648 245.07251 0.676 245.084274 100.0 245.096237 0.365 245.099197 0.698 245.103271 0.23 245.107346 0.063 245.11618 0.08 245.131317 0.331 245.143509 0.39 248.932129 0.281 290.105865 0.107 290.142426 6.726 END IONS BEGIN IONS TITLE=CCMSLIB00010136023 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136023 SCANS=6299 61.269047 0.246 61.27277 0.228 70.065002 0.319 72.080635 4.917 89.03849 1.165 91.05426 0.217 93.05719 1.035 96.044258 0.901 98.999504 0.404 119.060326 37.43 119.067627 0.612 119.080147 0.31 120.068146 18.059 120.076477 0.284 121.075981 0.459 125.01519 88.591003 125.017242 0.491 125.023911 1.381 125.036591 0.737 125.042465 0.26 137.928238 0.433 170.917801 0.633 173.524353 0.331 173.527939 0.233 173.530151 0.217 188.928925 0.509 210.115387 0.366 245.025269 0.69 245.036835 0.521 245.084244 100.0 245.131317 0.601 245.143509 0.709 248.932129 0.512 290.105865 0.194 290.142426 12.232 END IONS BEGIN IONS TITLE=CCMSLIB00010136024 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136024 SCANS=6300 72.080475 2.757 119.060204 9.177 120.06813 9.37 125.015137 13.572 245.084488 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136025 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136025 SCANS=6301 70.065002 0.36 72.080605 5.55 89.03849 1.315 91.05426 0.245 93.05719 1.169 96.044258 1.017 98.999504 0.456 119.060318 42.25 119.067627 0.691 119.080147 0.35 120.068146 20.384001 120.076477 0.32 121.075981 0.519 125.015182 100.0 125.023911 1.559 125.036591 0.832 125.042465 0.294 137.928238 0.489 210.115387 0.413 245.084686 3.025 END IONS BEGIN IONS TITLE=CCMSLIB00010136026 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136026 SCANS=6302 72.080788 1.195 119.061165 0.404 125.017242 0.558 170.917831 0.6 173.524353 0.377 188.929047 0.363 245.025467 0.718 245.036896 0.57 245.084213 100.0 245.131683 0.442 245.143707 0.779 248.93187 0.582 290.142395 13.915 END IONS BEGIN IONS TITLE=CCMSLIB00010136027 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136027 SCANS=6303 61.269047 0.246 61.27277 0.228 72.080681 1.461 119.060654 0.928 120.068214 0.693 125.015617 1.45 170.917786 0.633 173.527939 0.233 173.530151 0.217 188.928848 0.509 245.025101 0.69 245.036774 0.521 245.084213 100.0 245.131073 0.601 245.143326 0.709 248.932709 0.233 290.105865 0.194 290.142487 3.697 END IONS BEGIN IONS TITLE=CCMSLIB00010136028 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136028 SCANS=6304 70.065002 0.36 72.080597 5.55 89.038483 1.315 91.05426 0.245 93.057152 1.169 96.044189 1.017 98.999504 0.456 119.060295 42.25 119.067627 0.691 119.080147 0.35 120.06813 20.384001 120.076477 0.32 121.075981 0.519 125.015167 100.0 125.023857 1.559 125.036591 0.832 125.042465 0.294 137.928238 0.489 210.115387 0.413 245.084656 3.025 END IONS BEGIN IONS TITLE=CCMSLIB00010136029 PEPMASS=290.142 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=MCE-DRUG NAME=Chloropyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136029 SCANS=6305 61.269047 0.246 61.27277 0.228 72.080757 1.461 119.060768 0.928 120.068291 0.693 125.015663 1.45 170.917786 0.633 173.530151 0.217 188.928848 0.509 245.024963 0.69 245.036774 0.521 245.084152 100.0 245.131073 0.601 245.143326 0.709 248.932709 0.233 290.105865 0.194 290.142365 3.697 END IONS BEGIN IONS TITLE=CCMSLIB00010136030 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136030 SCANS=6306 41.038666 0.435 42.033855 0.113 44.049412 0.489 50.01516 0.37 50.981037 0.218 51.022984 8.922 52.018219 0.093 52.030773 0.502 53.038631 0.339 57.069744 0.185 62.015144 0.55 63.022957 17.292 64.030739 0.092 65.038605 18.190001 65.041199 0.098 66.046379 0.664 67.041611 0.404 72.080605 0.282 74.015137 0.267 74.980988 1.171 75.022957 1.996 76.99662 0.281 77.038574 5.552 78.033783 7.978 78.03582 0.17 78.046425 0.412 79.037148 0.195 79.041611 1.72 79.054108 0.488 86.015106 0.151 87.022942 1.447 88.030769 0.246 89.038597 26.938999 89.0411 0.443 90.041878 0.1 90.046394 1.962 91.05423 6.161 92.049423 0.376 93.057297 1.907 93.069809 6.56 95.049133 4.783 96.044365 6.039 97.047707 0.155 100.996658 2.448 102.046432 0.758 103.054344 0.15 105.044807 0.088 105.069862 1.355 113.038612 0.322 114.046448 0.594 115.045448 0.172 115.049408 0.48 115.05426 100.0 115.057755 1.011 115.061134 0.333 115.064285 0.104 118.052483 0.072 119.055374 0.105 119.057945 0.077 119.060387 19.681999 119.062675 0.141 119.064064 0.151 120.063751 0.439 120.068192 5.995 121.067146 0.115 121.071526 0.122 121.100807 0.218 125.015274 0.311 126.018639 0.777 126.046387 0.168 127.006844 0.178 127.012299 32.812 127.014404 0.263 127.017647 0.267 127.021866 0.172 139.054306 1.598 140.062119 0.331 141.059677 0.129 141.063385 0.613 141.06987 94.603996 141.076355 0.685 141.079422 0.261 141.082703 0.174 149.713074 0.093 149.71553 0.358 149.718079 0.128 150.046646 0.073 150.127747 0.268 170.096558 0.48 173.51976 0.173 173.522842 0.144 173.525726 0.173 205.101303 0.229 209.107697 0.075 210.115509 0.132 213.914886 0.243 247.081421 6.288 247.092163 0.075 261.162537 0.157 292.139862 0.181 292.206848 1.623 END IONS BEGIN IONS TITLE=CCMSLIB00010136031 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136031 SCANS=6307 44.049412 2.437 57.069744 0.92 72.080605 1.405 77.038414 1.179 79.053986 2.432 91.054024 4.84 93.069626 12.201 95.048965 4.83 103.054375 0.747 105.069702 2.434 115.054092 3.951 119.060303 9.088 120.068062 4.088 121.100807 1.086 127.01223 21.179001 141.069748 100.0 141.080032 1.102 141.083298 0.868 150.127747 1.337 170.096558 2.391 173.51976 0.86 173.526367 0.802 205.101303 1.142 213.914886 1.21 247.081512 31.323 261.162537 0.784 292.139862 0.902 292.206848 8.085 END IONS BEGIN IONS TITLE=CCMSLIB00010136032 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136032 SCANS=6308 44.049549 0.922 72.080605 1.627 77.038414 1.365 79.054031 2.815 91.054062 5.603 93.069702 4.189 95.048965 5.59 103.054375 0.865 105.069572 1.079 115.054092 4.573 119.060303 10.519 120.068146 4.732 127.012238 24.514 141.069855 100.0 141.079773 1.276 141.083298 1.005 173.519714 0.995 END IONS BEGIN IONS TITLE=CCMSLIB00010136033 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136033 SCANS=6309 44.049393 1.816 79.053902 1.505 91.05394 1.96 93.069611 12.201 105.069679 2.434 119.06031 2.162 120.067886 1.845 127.012192 2.734 141.069687 100.0 141.080353 0.902 150.128052 0.741 170.096497 2.025 173.526367 0.802 205.101517 0.936 247.081512 24.275999 END IONS BEGIN IONS TITLE=CCMSLIB00010136034 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136034 SCANS=6310 44.049385 3.267 57.069744 1.233 79.053993 1.049 93.069611 10.659 105.069901 1.161 121.100807 1.456 141.069702 100.0 141.083298 1.128 150.127563 1.793 170.096603 3.206 173.519806 0.988 205.101135 1.531 213.914886 1.622 247.081497 41.993 261.162537 1.051 292.139862 1.209 292.206848 10.839 END IONS BEGIN IONS TITLE=CCMSLIB00010136035 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136035 SCANS=6311 44.049549 0.958 72.080605 1.69 77.038414 1.418 79.05407 2.926 91.054115 5.822 93.069771 3.296 95.049019 4.644 103.054375 0.899 115.054146 4.752 119.060371 10.932 120.068222 4.918 127.012291 25.476999 141.069931 100.0 141.079849 1.326 141.083298 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010136036 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136036 SCANS=6312 44.049374 1.816 79.053917 1.504 91.053871 1.96 93.069588 12.201 105.069595 2.434 119.06031 2.162 120.067886 1.845 127.012131 2.734 141.069641 100.0 141.080811 0.902 170.096405 2.025 205.101517 0.936 247.081436 24.275999 END IONS BEGIN IONS TITLE=CCMSLIB00010136037 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136037 SCANS=6313 44.049362 3.267 57.069744 1.233 79.053993 1.049 93.069595 10.659 105.069771 1.161 121.100662 1.456 141.069641 100.0 141.083298 1.128 150.12738 1.793 170.096527 3.206 205.101089 1.447 247.081436 41.993 261.162537 1.051 292.139862 1.209 292.206818 10.839 END IONS BEGIN IONS TITLE=CCMSLIB00010136038 PEPMASS=132.102 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=MCE-DRUG NAME=L-Alloisoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136038 SCANS=6314 41.038551 6.535 41.040642 0.222 42.033791 0.652 43.054184 0.627 44.049442 17.084 44.051685 0.579 44.053967 0.185 45.033451 1.568 55.0541 0.474 56.04937 2.245 57.033558 0.212 57.057201 4.335 58.06501 1.133 67.054024 0.188 69.069748 8.443 69.07431 0.165 70.065086 0.17 71.072685 0.151 73.064476 0.164 86.059845 0.272 86.0896 0.319 86.096291 100.0 86.102226 1.403 86.105698 1.551 86.108391 0.961 86.112183 0.434 86.115654 0.241 109.015236 0.17 132.065628 0.564 132.101974 6.138 END IONS BEGIN IONS TITLE=CCMSLIB00010136039 PEPMASS=132.102 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=MCE-DRUG NAME=L-Alloisoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136039 SCANS=6315 41.038544 38.250999 41.040642 1.302 41.041592 1.008 42.033791 3.818 43.054184 3.669 44.049435 100.0 44.051685 3.389 44.052799 2.179 44.053967 1.084 45.033451 9.179 55.0541 2.775 56.04937 13.141 57.057201 25.372999 58.064991 6.63 67.054024 1.098 69.06971 34.036999 70.065086 0.997 71.072685 0.886 73.064476 0.96 86.09626 17.686001 END IONS BEGIN IONS TITLE=CCMSLIB00010136040 PEPMASS=132.102 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=MCE-DRUG NAME=L-Alloisoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136040 SCANS=6316 41.038643 0.225 44.049458 1.769 57.033745 0.13 58.065029 0.189 69.06974 4.463 69.074387 0.132 86.059891 0.272 86.096275 100.0 86.102211 1.384 86.105698 1.551 86.108376 0.961 86.11216 0.434 86.115669 0.206 132.065598 0.564 132.101959 6.138 END IONS BEGIN IONS TITLE=CCMSLIB00010136041 PEPMASS=132.102 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=MCE-DRUG NAME=L-Alloisoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136041 SCANS=6317 41.038692 0.247 44.049473 3.332 57.033443 0.226 58.065071 0.317 69.069771 9.012 69.074249 0.176 86.059769 0.185 86.0896 0.34 86.096313 100.0 86.102249 1.498 86.10569 1.463 86.108398 0.957 86.112206 0.378 86.115646 0.257 109.015236 0.181 132.065674 0.282 132.102051 1.815 END IONS BEGIN IONS TITLE=CCMSLIB00010136042 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136042 SCANS=6318 47.510483 0.215 50.015186 1.389 51.023003 19.141001 52.018246 0.809 53.002262 0.11 54.033894 0.21 55.017906 0.235 55.054062 0.171 57.013565 25.958 57.015755 0.129 58.008808 2.32 61.007313 1.356 62.01516 0.209 63.02298 0.802 64.018211 2.511 65.026047 0.096 67.053978 0.177 68.005661 0.085 71.029182 1.508 73.00843 0.071 78.033867 2.436 79.017868 2.067 79.021049 0.177 81.013557 8.247 81.015732 0.106 82.008797 15.686 82.010956 0.2 86.015144 0.068 87.010468 0.077 87.022987 0.151 88.018219 0.463 92.025749 0.216 94.021431 0.116 96.044456 0.122 98.040123 2.039 99.024132 14.098 99.0271 0.17 106.008812 0.092 106.028816 3.98 107.029236 9.036 107.032181 0.137 108.019356 0.122 108.024475 60.919998 108.027931 0.652 108.03006 0.141 109.101028 0.141 110.016357 0.399 110.040138 3.783 122.016342 0.21 124.039429 0.267 126.029221 0.233 126.035065 36.271999 126.0373 0.355 126.040192 0.293 128.039322 0.072 134.040192 0.766 135.035446 0.899 136.01947 4.069 137.027359 0.161 144.045822 0.079 149.051163 0.205 149.715378 0.248 155.037781 0.169 155.106079 0.136 163.030396 9.135 173.117767 0.173 173.522873 0.203 173.52565 0.201 181.041122 1.71 190.02533 0.188 190.02829 0.185 190.031265 0.707 190.041351 100.0 190.049286 0.391 190.05159 0.612 190.054459 0.302 190.06015 0.103 191.044785 0.061 408.196533 1.559 END IONS BEGIN IONS TITLE=CCMSLIB00010136043 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136043 SCANS=6319 55.054062 0.861 67.053978 0.892 79.021049 0.892 107.028923 2.394 108.024429 1.932 109.101028 0.712 110.039864 2.434 126.034798 5.166 136.019058 0.98 155.106079 0.684 163.030319 6.427 173.117767 0.872 173.521515 0.982 173.525253 1.016 181.040909 0.938 190.041443 100.0 408.196533 7.866 END IONS BEGIN IONS TITLE=CCMSLIB00010136044 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136044 SCANS=6320 55.054062 0.999 67.053978 1.035 79.021088 1.035 107.028923 2.778 108.024429 2.241 110.039864 2.825 126.034798 5.994 136.019058 1.137 163.030228 7.457 181.040909 1.089 190.041412 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136045 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136045 SCANS=6321 155.106079 4.65 173.117767 5.927 173.525253 6.901 190.041504 100.0 408.196533 53.444 END IONS BEGIN IONS TITLE=CCMSLIB00010136046 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136046 SCANS=6322 79.020988 0.65 109.101028 0.712 163.030914 1.02 173.521515 0.982 190.041443 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136047 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136047 SCANS=6323 107.029015 2.825 108.024368 4.13 126.034805 5.984 136.018784 1.475 163.030212 7.468 190.041382 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136048 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136048 SCANS=6324 173.525253 7.186 190.041473 100.0 408.196533 55.657001 END IONS BEGIN IONS TITLE=CCMSLIB00010136050 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136050 SCANS=6326 42.033947 0.18 43.017971 0.12 44.049534 3.814 50.015198 0.283 51.004162 3.632 51.022999 1.793 52.018211 0.141 53.002247 2.389 53.038643 0.265 54.033901 0.501 55.017879 0.13 55.054268 1.918 57.013565 15.382 58.065182 0.247 59.029221 0.165 60.044411 0.495 61.007374 0.145 62.015171 0.289 63.022976 3.991 68.013092 1.497 68.997147 0.331 70.028763 0.192 70.065163 0.405 72.044388 0.258 72.080765 0.344 75.004112 4.386 77.019768 3.119 77.038612 1.008 78.033852 0.597 80.0131 0.744 81.01355 6.562 81.044746 0.272 82.028748 0.297 83.02919 1.513 84.08078 0.153 86.059998 1.676 87.022942 0.297 93.044693 0.173 94.02874 0.649 95.023994 0.923 95.049187 2.691 96.037003 0.587 97.039658 0.944 97.044823 0.203 99.004257 0.115 100.075699 0.322 101.019775 17.774 101.021858 0.169 105.044754 0.561 106.028816 0.588 107.029205 15.328 108.008018 0.516 108.024414 0.417 109.039703 0.995 113.034592 1.053 114.091309 5.787 120.007988 0.265 120.019455 0.13 121.039673 0.473 122.023689 1.04 123.018967 0.231 124.039406 0.159 125.019875 0.135 126.034973 1.112 127.029854 0.596 127.035355 100.0 127.039993 1.028 127.042664 0.274 127.044937 0.729 127.052101 0.755 127.056808 0.303 133.039688 0.312 134.023773 0.408 136.002975 2.046 138.018631 3.152 140.034286 0.498 141.029556 1.478 149.034698 1.238 149.7005 0.304 149.703995 0.224 149.709427 0.651 149.712555 0.355 149.715439 0.654 149.718765 0.696 149.722931 0.35 149.728363 0.336 152.034363 0.179 154.013519 12.576 161.034653 1.481 163.030167 0.133 167.045441 0.132 168.029343 0.6 172.024185 0.597 173.521133 0.406 173.523346 0.456 173.525848 0.435 177.029709 7.547 178.013702 0.558 179.04538 0.211 182.008682 0.34 190.041183 2.048 193.024567 0.299 193.061005 0.323 195.040268 5.105 196.024338 0.836 200.01918 3.504 205.024597 0.131 214.034912 0.127 223.035309 2.695 233.092392 3.588 249.087296 3.348 267.097931 4.31 277.082458 4.684 295.073151 0.299 295.077271 0.168 295.092926 44.668999 295.112366 0.271 377.131989 0.851 420.137543 14.327 END IONS BEGIN IONS TITLE=CCMSLIB00010136051 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136051 SCANS=6327 44.049328 2.716 55.054169 0.781 86.059738 1.495 101.019409 0.744 107.028877 0.693 114.09108 8.673 127.035156 100.0 127.044937 1.462 127.052101 1.515 127.056808 0.607 136.002731 1.053 138.018402 1.583 154.013214 4.207 161.034256 0.87 173.521133 0.814 173.525375 0.873 177.029556 6.889 190.041031 1.668 195.040253 2.171 196.024734 0.557 200.01915 4.263 223.035156 3.038 233.092255 7.181 249.087296 6.716 267.09787 6.457 277.082428 9.397 295.092987 70.400002 377.131989 1.708 420.137543 28.743 END IONS BEGIN IONS TITLE=CCMSLIB00010136052 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136052 SCANS=6328 44.049328 2.716 55.054169 0.781 86.059738 1.495 101.019409 0.744 107.028877 0.693 114.091057 8.673 127.03508 100.0 127.045097 1.462 127.052101 1.515 136.002731 1.053 138.018402 1.583 154.013214 4.207 161.034256 0.87 173.524384 0.811 177.029556 6.889 190.040802 1.151 195.040253 2.171 196.024734 0.557 200.01915 4.263 223.035156 3.038 233.092316 7.181 249.08728 6.716 267.0979 6.457 277.082611 4.08 295.093109 36.883999 END IONS BEGIN IONS TITLE=CCMSLIB00010136053 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136053 SCANS=6329 127.035355 37.265999 173.526291 3.036 190.041245 4.232 295.093262 79.403 377.131744 5.941 420.137543 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136054 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136054 SCANS=6330 114.091217 1.525 127.03521 100.0 127.044716 1.237 127.056808 0.695 173.521133 0.932 190.041031 1.908 233.09198 1.797 249.087326 1.655 267.097748 1.625 277.082336 10.752 295.092804 80.557999 377.132355 1.268 END IONS BEGIN IONS TITLE=CCMSLIB00010136055 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136055 SCANS=6331 44.049328 2.716 55.054169 0.781 86.059738 1.495 101.019409 0.744 107.028877 0.693 114.091072 8.673 127.035072 100.0 127.045097 1.462 127.052101 1.515 136.002731 1.053 138.018402 1.583 154.013245 4.207 161.034256 0.87 177.029526 6.889 190.040802 1.151 195.040237 2.171 196.024734 0.557 200.019058 4.263 223.035095 3.038 233.0923 7.181 249.087296 6.716 267.0979 6.457 277.082611 4.08 295.093109 36.883999 END IONS BEGIN IONS TITLE=CCMSLIB00010136056 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136056 SCANS=6332 127.035339 37.265999 190.041245 4.232 295.093079 79.403 377.131744 5.941 420.137177 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136057 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136057 SCANS=6333 114.091217 1.525 127.035248 100.0 127.044716 1.237 127.056808 0.695 190.041031 1.908 233.09198 1.797 249.087326 1.655 267.097748 1.625 277.082336 10.752 295.092743 80.557999 377.132355 1.268 END IONS BEGIN IONS TITLE=CCMSLIB00010136058 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136058 SCANS=6334 57.069942 0.367 69.044693 0.612 76.77446 0.179 149.715042 1.195 149.717377 1.18 169.063721 0.313 173.521698 0.626 173.524323 0.896 173.526642 0.785 180.055908 0.29 186.02475 0.184 187.032684 0.267 190.04097 0.646 192.055832 2.457 193.063797 0.959 197.017044 0.559 208.0746 0.182 212.027985 0.512 213.035828 0.577 217.063766 0.319 218.059036 0.927 219.066879 0.955 224.028076 7.02 225.035904 0.842 232.074692 0.837 233.042297 0.725 233.082504 1.155 239.03891 0.292 240.046875 1.44 241.054779 0.459 243.066818 0.414 245.082474 1.103 250.031158 4.763 250.043594 0.425 251.03894 1.275 257.082672 0.253 259.045166 0.388 259.098236 0.484 260.055145 0.911 264.046814 0.871 264.059296 0.496 265.054718 0.22 265.066925 0.216 266.0625 0.837 267.057587 0.181 273.114075 0.305 275.039154 1.927 276.046814 0.828 277.047913 0.526 277.05484 42.471001 280.078308 0.458 281.086365 1.891 286.056549 1.585 289.054749 0.833 290.062622 0.272 291.070526 23.150999 292.065735 0.311 292.0784 20.833 296.109741 4.96 297.117462 0.266 306.081024 0.284 307.019165 0.675 307.068939 1.275 307.07486 0.188 307.080811 0.504 307.084869 0.342 307.089294 0.2 307.101776 100.0 307.118286 0.286 307.122467 0.486 308.098175 2.093 317.075684 0.447 322.112823 0.962 323.120483 4.51 327.108246 1.011 328.103271 1.162 342.119415 0.606 343.126343 4.054 442.119293 0.915 520.107971 12.613 END IONS BEGIN IONS TITLE=CCMSLIB00010136059 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136059 SCANS=6335 69.044693 0.612 173.524109 0.896 173.527054 0.785 190.04097 0.646 233.042297 0.725 240.046875 1.44 259.045166 0.388 260.055145 0.911 277.056061 1.702 281.087494 0.861 286.056702 1.585 291.071533 1.171 292.078827 13.981 296.109833 4.96 307.019165 0.675 307.068939 1.275 307.101929 100.0 308.098755 2.093 317.075684 0.447 322.112915 0.962 323.120422 4.51 327.108246 1.011 328.103271 1.162 342.119781 0.606 343.126221 4.054 442.119293 0.915 520.107971 12.613 END IONS BEGIN IONS TITLE=CCMSLIB00010136060 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136060 SCANS=6336 69.044693 0.702 173.523727 1.005 233.042297 0.831 240.046875 1.65 260.055145 1.044 277.056061 1.95 281.087494 0.987 286.056763 1.817 291.071747 1.342 292.078827 16.021 296.110046 5.684 307.020203 0.774 307.068939 1.461 307.102234 100.0 308.098083 2.398 322.112976 1.102 323.121307 1.629 327.108063 1.159 328.10376 1.331 342.120819 0.695 343.125702 0.5 END IONS BEGIN IONS TITLE=CCMSLIB00010136061 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136061 SCANS=6337 173.52449 7.107 307.101624 15.595 442.119293 7.252 520.10791 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136062 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136062 SCANS=6338 173.527054 0.785 190.04097 0.646 240.046875 0.82 259.045166 0.388 286.05658 0.91 291.070892 0.382 292.079224 0.478 296.109558 3.454 307.018066 0.624 307.101685 100.0 308.100342 0.906 317.075684 0.447 322.112823 0.859 323.120148 4.51 327.108521 0.675 328.101715 0.376 342.118591 0.538 343.126282 4.054 520.109314 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010136063 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136063 SCANS=6339 42.033833 0.427 43.029148 2.289 44.049549 0.198 52.018223 0.369 53.038609 1.178 54.033852 0.517 54.046444 0.448 55.02914 0.287 55.054195 19.479 55.057243 0.447 56.049461 0.278 57.044743 0.145 58.065147 0.474 60.055614 1.545 65.038582 3.656 67.029053 8.561 68.024315 0.177 68.036903 0.256 68.049438 0.964 69.044762 0.281 69.057274 0.266 70.065094 3.623 72.055573 0.89 72.080605 0.36 78.033859 0.247 79.021057 0.589 79.029076 0.482 80.049477 0.305 81.044701 3.767 82.064949 0.416 83.047836 0.187 84.05555 0.348 84.080727 1.396 85.050903 0.14 92.024315 0.131 92.049477 3.042 93.044724 0.768 94.065018 0.509 95.060318 0.782 96.044395 0.55 96.055489 0.468 97.076134 0.137 98.071075 0.326 104.049492 0.728 105.044792 0.141 106.039963 0.876 107.047813 1.258 107.060371 0.203 108.055611 4.505 109.050835 2.076 109.076027 0.338 110.059837 2.883 110.071198 0.137 117.044746 0.546 118.052544 0.714 119.047958 0.166 119.060387 11.139 120.055656 0.711 121.06356 0.142 121.076019 1.262 122.071335 0.909 123.066292 0.424 124.074333 0.41 126.077347 0.786 131.06044 0.896 133.050888 0.752 133.063553 0.188 133.076004 0.136 134.059006 0.421 134.071289 0.581 135.066544 0.312 135.091751 0.245 136.08696 5.561 138.077438 5.763 139.085419 0.714 144.055634 0.179 145.050827 0.23 145.076065 0.442 146.058807 0.18 146.071365 0.291 148.086945 1.311 149.069656 0.993 149.082199 0.138 149.706848 0.177 149.712967 0.246 149.715515 0.564 149.718445 0.417 149.720184 0.164 150.077454 6.313 152.093124 1.212 152.951447 0.905 156.944458 0.334 160.074509 0.475 161.08226 1.362 162.077545 2.96 162.102692 1.386 163.085266 0.917 163.098282 0.585 164.093185 1.278 167.129883 0.326 173.082397 0.553 173.521896 0.352 173.524277 0.329 173.529236 0.535 174.077652 0.344 175.085464 0.314 176.093307 2.753 177.101151 0.871 177.113663 0.315 178.097061 0.133 178.099655 0.393 178.108887 50.248001 178.116959 0.364 180.124771 0.9 180.946594 0.41 181.119827 1.507 185.082153 0.156 187.097961 0.179 188.093201 0.313 189.101074 0.296 190.108871 33.443001 190.134079 0.752 191.116592 0.66 192.124603 5.077 198.956421 0.496 202.109375 0.64 203.116653 0.241 203.129364 0.201 204.124619 25.969 206.140274 0.753 207.135712 0.384 209.151184 24.024 209.162949 0.152 221.151459 1.684 230.140778 0.353 232.155945 35.812 232.182739 0.328 235.166946 2.916 263.132263 0.653 263.145477 0.518 263.198181 100.0 263.250793 0.554 263.264343 0.701 263.282074 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010136064 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136064 SCANS=6340 42.03376 0.427 53.038548 1.157 55.054184 19.479 55.057243 0.447 56.049442 0.278 58.06514 0.474 60.055546 0.839 67.02887 1.417 68.049316 0.374 70.065018 2.975 72.05555 0.89 72.080605 0.36 79.021057 0.589 80.049477 0.305 81.044586 0.793 82.064819 0.416 84.055435 0.285 84.080704 1.396 94.064857 0.509 95.060257 0.782 96.055435 0.468 98.071075 0.326 108.055573 2.829 109.050674 0.721 110.058769 1.309 119.060287 3.087 120.055679 0.5 121.076012 1.262 122.071365 0.909 123.066231 0.424 124.074333 0.41 126.077324 0.786 133.050751 0.296 134.059326 0.286 134.071259 0.581 136.08699 2.202 138.077408 5.763 139.085419 0.714 148.086731 0.27 149.069717 0.514 150.077423 6.313 152.09314 1.212 152.951447 0.905 156.944458 0.334 160.074585 0.475 161.082199 1.061 162.077606 2.786 162.102737 1.225 163.085098 0.832 163.098282 0.585 164.093185 1.278 167.129883 0.326 173.521194 0.352 173.524368 0.329 173.529236 0.535 176.093338 2.753 177.101257 0.871 178.108978 15.565 180.124771 0.9 180.946594 0.41 181.119858 1.507 190.109009 7.339 191.116562 0.66 192.124619 5.077 198.956421 0.496 202.109482 0.64 204.124741 7.896 206.140259 0.753 207.135712 0.384 209.151276 9.762 221.151459 1.684 230.140778 0.353 232.156204 12.924 232.182739 0.328 235.166946 2.916 263.132263 0.653 263.145477 0.518 263.198181 100.0 263.250793 0.554 263.264343 0.701 263.282074 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010136065 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136065 SCANS=6341 42.03376 2.191 53.03849 5.938 55.054111 100.0 55.057243 2.295 56.049442 1.426 58.065048 2.434 60.05547 4.308 67.02887 7.274 68.049316 1.918 70.064941 15.274 72.055458 4.567 72.080467 1.847 79.020981 3.026 80.049477 1.566 81.044586 4.071 82.064819 2.136 84.055435 1.464 84.080566 7.168 94.064857 2.615 95.060181 4.017 96.055435 2.401 98.071075 1.672 108.055473 14.522 109.050674 3.703 110.058784 6.72 119.060242 15.85 120.055679 2.568 121.075958 6.479 122.071327 4.666 123.066231 2.175 124.074333 2.103 126.077309 4.037 133.050751 1.52 134.059326 1.467 134.071259 2.982 136.08699 11.304 138.077347 29.587 139.085266 3.642 148.086731 1.385 149.06987 2.638 150.077377 32.411999 152.093018 6.223 152.951385 1.829 160.074402 2.247 161.08223 5.449 162.07753 14.302 162.102661 4.536 163.08519 4.273 163.09845 1.526 164.093063 6.561 173.523926 1.687 173.529236 2.746 176.093277 14.134 177.100754 1.514 178.108978 56.817001 180.125031 1.531 181.119797 4.182 190.109024 23.962999 192.12471 10.352 202.1091 1.983 204.124863 12.491 206.139908 1.453 209.151367 9.308 232.156433 10.433 235.167435 2.185 263.198914 1.926 END IONS BEGIN IONS TITLE=CCMSLIB00010136066 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136066 SCANS=6342 55.054035 0.381 152.950974 0.453 178.108398 0.802 180.946594 0.41 192.124374 0.39 198.956421 0.496 204.124222 0.695 209.151001 3.203 221.151886 0.341 232.156036 3.268 235.166733 1.066 263.132263 0.653 263.145477 0.518 263.198151 100.0 263.250793 0.554 263.264343 0.701 263.282074 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010136067 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136067 SCANS=6343 53.0387 2.913 55.054279 99.018997 58.065239 2.831 60.055717 2.378 70.065163 9.503 72.05574 2.656 72.08078 1.767 79.021217 1.92 84.080841 8.599 95.060448 2.072 108.055756 9.466 110.058723 2.108 119.060448 5.392 121.076134 3.886 122.071442 3.1 126.077362 2.2 136.087006 8.987 138.077484 26.054001 139.085571 4.586 149.069473 2.147 150.077515 26.846001 152.093307 6.313 152.951706 5.813 156.944458 2.143 160.074753 3.051 161.082169 4.33 162.077682 14.245 162.102798 7.87 163.084991 4.12 163.098206 3.758 164.093353 6.571 167.129883 2.097 173.521194 2.26 173.524857 1.949 176.093414 14.295 177.101425 5.593 178.109024 100.0 180.12468 5.78 181.119888 9.684 190.108994 47.153999 191.116562 4.238 192.124603 32.616001 202.109711 4.113 204.124756 50.73 206.140396 4.84 207.135712 2.469 209.151337 62.721001 221.151367 10.818 230.140778 2.266 232.156204 83.032997 232.182739 2.105 235.166946 18.733999 263.198303 66.797997 END IONS BEGIN IONS TITLE=CCMSLIB00010136068 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136068 SCANS=6344 42.03376 2.191 53.03849 5.938 55.054111 100.0 55.057243 2.295 55.058796 2.014 56.049442 1.426 58.065048 2.434 60.05547 4.308 67.02887 7.274 68.049316 1.918 70.064949 15.274 72.055458 4.567 72.080467 1.847 79.020981 3.026 80.049477 1.566 81.044586 4.071 82.064819 2.136 84.055435 1.464 84.080566 7.168 94.064857 2.615 95.060181 4.017 96.055435 2.401 98.071075 1.672 108.055458 14.522 109.050674 3.703 110.058784 6.72 119.060242 15.85 120.055679 2.568 121.075958 6.479 122.071327 4.666 123.066231 2.175 124.074333 2.103 126.077309 4.037 133.050751 1.52 134.059326 1.467 134.071259 2.982 136.086929 11.304 138.077362 29.587 139.085266 3.642 148.086731 1.385 149.06987 2.638 150.077377 32.411999 152.093018 6.223 152.951385 1.829 160.074402 2.247 161.08223 5.449 162.077515 14.302 162.102661 4.536 163.08519 4.273 163.09845 1.526 164.093063 6.561 173.523926 1.687 176.093292 14.134 177.100754 1.514 178.108994 56.817001 180.125031 1.531 181.119797 4.182 190.109039 23.962999 192.12471 10.352 202.1091 1.983 204.124863 12.491 206.139908 1.453 209.151367 9.308 232.156433 10.433 235.167435 2.185 263.198914 1.926 END IONS BEGIN IONS TITLE=CCMSLIB00010136069 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136069 SCANS=6345 55.054035 0.381 152.950974 0.453 178.108398 0.802 180.946594 0.41 192.124374 0.39 198.956421 0.496 204.124222 0.695 209.15094 3.203 221.151886 0.341 232.156036 3.268 235.166733 1.066 263.132263 0.653 263.145477 0.518 263.198151 100.0 263.250793 0.554 263.264343 0.701 263.282074 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010136070 PEPMASS=263.198 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=MCE-DRUG NAME=Adriforant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1 INCHIAUX=ISBHYKVAFKTATD-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136070 SCANS=6346 53.0387 2.913 55.054306 99.018997 58.065239 2.831 60.055717 2.378 70.065163 9.503 72.05574 2.656 72.08078 1.767 79.021217 1.92 84.080841 8.599 95.060448 2.072 108.055756 9.466 110.058723 2.108 119.060448 5.392 121.076134 3.886 122.071442 3.1 126.077362 2.2 136.087097 8.987 138.07753 26.054001 139.085571 4.586 149.069473 2.147 150.07753 26.846001 152.093307 6.313 152.951706 5.813 156.944458 2.143 160.074753 3.051 161.082169 4.33 162.077637 14.245 162.102798 7.87 163.084991 4.12 163.098206 3.758 164.093353 6.571 167.129883 2.097 173.521194 2.26 176.09346 14.295 177.101425 5.593 178.109024 100.0 180.12468 5.78 181.119888 9.684 190.108978 47.153999 191.116562 4.238 192.124588 32.616001 202.109711 4.113 204.124725 50.73 206.140396 4.84 207.135712 2.469 209.151337 62.721001 221.151367 10.818 230.140778 2.266 232.156174 83.032997 232.182739 2.105 235.166977 18.733999 263.198273 66.797997 END IONS BEGIN IONS TITLE=CCMSLIB00010136076 PEPMASS=404.037 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=MCE-DRUG NAME=phthalylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=PBMSWVPMRUJMPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136076 SCANS=6352 41.038666 0.449 43.017963 0.157 50.01516 0.162 51.022984 0.402 52.018269 0.154 53.002193 0.213 53.038631 12.005 54.033871 0.622 55.017876 0.145 56.0495 0.457 57.987156 0.456 63.022961 0.186 64.018219 0.246 65.038574 85.417999 65.04071 0.699 66.033813 0.863 66.046478 0.14 68.049461 1.119 76.030746 0.381 80.049469 24.25 80.051559 0.374 81.033485 1.553 83.049042 0.184 90.033821 0.274 92.049484 92.801003 92.052315 1.101 92.054771 0.208 93.033485 6.555 93.057335 1.465 94.065155 0.786 96.044426 0.159 99.001205 0.625 100.009026 5.005 101.016853 5.347 104.025681 0.234 105.033463 0.467 108.044418 55.027 108.048698 0.554 108.051125 0.745 110.060081 7.199 111.044075 8.678 120.055679 0.692 121.028427 14.114 121.031166 0.164 121.039597 8.298 130.028809 0.5 139.054474 0.44 140.016647 0.762 140.049438 0.265 148.995499 0.593 149.000946 0.37 149.016251 0.54 149.023392 88.253998 149.030304 0.671 149.032516 0.196 149.051468 0.602 149.713425 0.182 149.716049 0.765 149.719482 0.158 150.046432 0.408 155.981155 0.758 156.004166 0.18 156.01152 100.0 156.041489 0.778 157.063507 0.186 162.963211 1.585 166.065399 3.668 167.073288 0.736 173.51741 0.379 173.523987 0.51 179.073059 0.412 190.043732 1.247 194.060455 4.048 195.068359 0.652 222.055496 15.142 223.063339 11.467 224.071198 1.046 238.050278 0.785 239.058105 0.23 240.066086 5.181 250.061905 1.227 255.053192 1.483 255.95929 0.397 256.021393 59.589001 286.017517 1.856 304.028229 4.51 322.065643 0.348 386.026855 2.495 404.037964 3.14 END IONS BEGIN IONS TITLE=CCMSLIB00010136077 PEPMASS=404.037 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=MCE-DRUG NAME=phthalylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=PBMSWVPMRUJMPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136077 SCANS=6353 57.987156 0.456 65.038597 9.199 68.049469 1.119 80.049446 1.885 92.049522 35.375 93.033478 1.032 93.057404 0.724 94.065155 0.786 99.001228 0.625 100.009026 5.005 101.016853 5.347 105.033463 0.467 108.044441 47.929001 108.051125 0.745 110.060127 7.199 111.04425 0.775 120.055679 0.692 121.028496 7.613 121.039276 1.006 130.028809 0.5 139.054794 0.44 140.016647 0.762 148.995499 0.593 149.000946 0.37 149.023483 83.242996 149.051468 0.602 155.981155 0.758 156.011551 100.0 156.041489 0.778 162.963226 1.585 166.06543 3.668 167.073334 0.736 173.51741 0.379 173.524673 0.474 179.073059 0.412 190.043732 1.247 194.060455 4.048 195.068359 0.652 222.055496 15.142 223.063339 11.467 224.071198 1.046 238.050278 0.785 240.066086 5.181 250.061905 1.227 255.053238 1.483 255.95929 0.397 256.021423 59.589001 286.017517 1.856 304.028229 4.51 322.065643 0.348 386.026855 2.495 404.037964 3.14 END IONS BEGIN IONS TITLE=CCMSLIB00010136078 PEPMASS=404.037 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=MCE-DRUG NAME=phthalylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=PBMSWVPMRUJMPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136078 SCANS=6354 57.987156 0.547 65.038597 11.05 68.049469 1.344 80.049446 2.264 92.0495 42.494999 93.033478 1.24 93.057404 0.87 94.065262 0.451 99.001228 0.751 100.00901 6.013 101.016846 6.424 105.033463 0.561 108.044434 57.577 108.051125 0.895 110.06012 8.649 111.04425 0.931 120.055679 0.832 121.028496 9.145 121.039276 1.208 130.028809 0.601 139.054794 0.528 140.016571 0.915 148.995529 0.713 149.000946 0.444 149.023483 100.0 149.051468 0.724 156.011597 8.416 166.06543 4.406 167.073334 0.884 179.073059 0.495 190.043701 0.469 194.060455 4.863 195.068359 0.783 222.055511 18.191 223.063385 13.775 238.050201 0.732 240.066193 1.039 255.053162 1.782 END IONS BEGIN IONS TITLE=CCMSLIB00010136079 PEPMASS=404.037 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=MCE-DRUG NAME=phthalylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=PBMSWVPMRUJMPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136079 SCANS=6355 68.049469 0.618 92.049568 8.845 94.065132 0.786 100.009071 1.728 101.016869 4.851 108.044464 18.895 110.060181 0.815 140.016754 0.561 148.995453 0.356 149.023468 56.074001 155.981155 0.758 156.011536 100.0 156.04155 0.778 162.963181 1.585 173.524673 0.474 190.043747 1.247 222.05542 2.812 223.063263 4.425 224.071075 1.046 238.050339 0.785 240.065964 5.181 250.061905 1.227 255.053482 0.432 256.021362 17.709999 286.017487 1.856 304.028015 3.632 322.065643 0.348 386.02655 2.495 END IONS BEGIN IONS TITLE=CCMSLIB00010136080 PEPMASS=404.037 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=MCE-DRUG NAME=phthalylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=PBMSWVPMRUJMPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136080 SCANS=6356 92.049698 2.287 94.065109 0.932 101.016861 3.363 108.044495 5.719 149.023499 42.747002 156.011566 100.0 156.041367 0.568 162.963303 1.173 173.51741 0.621 190.043747 1.193 223.062958 0.625 224.071396 1.023 240.066635 1.561 255.95929 0.651 256.021454 97.691002 286.0177 0.764 304.028381 7.393 386.027161 3.779 404.037964 5.147 END IONS BEGIN IONS TITLE=CCMSLIB00010136081 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136081 SCANS=6357 42.033909 0.128 44.288719 0.141 50.01519 0.076 51.022987 1.619 53.038628 1.062 54.046474 0.074 55.017921 0.068 55.054268 0.063 56.04953 0.063 57.069916 0.103 62.015179 0.066 63.022942 0.49 64.030769 0.497 65.038597 1.278 66.04641 0.485 67.054214 0.066 77.038589 5.607 78.033813 0.085 78.04641 0.571 79.05423 9.644 79.05632 0.157 80.049477 0.119 81.033516 0.072 89.038582 5.996 89.041092 0.102 90.046417 9.67 90.048927 0.112 91.054237 6.486 92.049507 0.508 92.062057 2.154 93.05732 0.182 93.069893 0.288 94.06514 0.138 95.049156 10.893 95.051918 0.135 96.044449 0.055 99.080322 0.145 102.04641 0.115 103.054253 3.902 104.0495 1.119 104.061996 0.084 105.044746 1.684 105.057335 1.064 105.069901 2.36 106.060867 0.068 106.065147 10.661 106.069283 0.059 106.077705 0.22 107.085564 0.383 109.064812 0.094 110.060135 0.053 115.05426 0.219 117.057335 0.912 117.069939 0.136 118.065147 7.244 118.067261 0.111 119.06076 0.046 119.067963 0.175 119.072975 25.983 119.076279 0.207 119.079468 0.093 119.08548 0.267 120.080788 0.941 121.088631 0.336 122.036324 0.099 123.080467 0.594 132.080841 0.5 133.076065 0.322 133.088669 0.097 134.079361 0.05 134.086197 0.122 134.089661 0.204 134.09642 100.0 134.098862 0.553 134.1017 0.861 134.105438 0.936 134.109238 0.087 134.115082 0.58 134.120178 0.504 134.12735 0.209 134.133499 0.102 146.096481 0.624 147.104324 0.196 148.111938 0.066 149.711929 0.074 149.714905 0.178 149.718475 0.096 149.721649 0.047 150.09137 0.328 161.119995 0.241 162.127838 0.266 173.517853 0.146 173.522049 0.194 173.52446 0.183 173.526703 0.103 176.143616 4.753 177.104706 0.115 177.114914 0.415 177.122238 0.337 177.151352 64.911003 177.160538 0.055 177.179932 0.301 177.18782 0.464 177.198273 0.17 178.155441 0.103 192.138245 0.122 193.146164 0.117 265.052094 0.099 266.059418 0.124 268.055237 0.121 294.052582 0.193 296.049469 0.127 406.058441 0.124 462.118011 0.327 462.235107 0.138 END IONS BEGIN IONS TITLE=CCMSLIB00010136082 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136082 SCANS=6358 44.288719 0.206 79.054108 0.17 99.080322 0.212 106.065002 0.36 119.072845 0.619 120.080803 0.185 134.096344 100.0 134.105911 1.371 134.11499 0.849 134.120178 0.737 134.12735 0.306 134.133499 0.149 162.12764 0.32 173.517853 0.214 173.521301 0.283 176.143707 3.738 177.104706 0.168 177.114914 0.607 177.122238 0.493 177.151352 95.008003 177.179932 0.44 177.18782 0.679 177.198273 0.249 178.155441 0.151 192.138153 0.179 193.146164 0.171 265.052094 0.145 266.059418 0.181 268.055237 0.177 294.052582 0.282 296.049469 0.186 406.058441 0.182 462.118011 0.479 462.235107 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010136083 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136083 SCANS=6359 79.054108 0.17 99.080322 0.212 106.065002 0.36 119.072845 0.619 120.080803 0.185 134.096329 100.0 134.105911 1.371 134.11499 0.849 134.120178 0.737 134.12735 0.306 134.133499 0.149 162.12764 0.32 173.518188 0.214 176.143814 0.779 177.151489 2.246 265.052094 0.145 266.059418 0.181 268.055237 0.177 294.052582 0.282 296.049469 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010136084 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136084 SCANS=6360 44.288696 0.211 134.096527 4.514 173.521515 0.298 176.143692 3.934 177.114899 0.639 177.122238 0.519 177.151337 100.0 177.180145 0.463 177.18779 0.714 177.198288 0.262 192.138153 0.188 193.146164 0.18 462.118195 0.504 462.235107 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010136085 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136085 SCANS=6361 44.288742 0.237 134.09642 10.318 173.517471 0.222 173.521042 0.286 176.143692 3.217 177.104706 0.194 177.114929 0.663 177.122223 0.508 177.151367 100.0 177.179672 0.438 177.187866 0.734 177.198257 0.284 178.155441 0.174 406.058441 0.21 462.117706 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010136086 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136086 SCANS=6362 79.054108 0.17 99.080322 0.212 106.065002 0.36 119.072845 0.619 120.080803 0.185 134.096329 100.0 134.105911 1.371 134.11499 0.849 134.120178 0.737 134.12735 0.306 134.133499 0.149 162.12764 0.32 173.518616 0.214 176.143814 0.779 177.151459 2.246 265.052094 0.145 266.059418 0.181 268.055237 0.177 294.052582 0.282 296.049469 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010136087 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136087 SCANS=6363 44.288696 0.211 134.096527 4.514 173.521652 0.298 176.143677 3.934 177.114899 0.639 177.122238 0.519 177.151321 100.0 177.180145 0.463 177.18779 0.714 177.198288 0.262 192.138153 0.188 193.146164 0.18 462.118195 0.504 462.235107 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010136088 PEPMASS=462.231 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=MCE-DRUG NAME=GSK2981278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136088 SCANS=6364 44.288742 0.237 134.09642 10.318 173.521042 0.286 176.143707 3.217 177.104706 0.194 177.114929 0.663 177.122223 0.508 177.151352 100.0 177.179672 0.438 177.187866 0.734 177.198257 0.284 178.155441 0.174 406.058441 0.21 462.117706 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010136094 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taurohyodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 INCHIAUX=HMXPOCDLAFAFNT-BHYUGXBJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136094 SCANS=6370 44.049534 3.035 51.58532 1.479 55.054138 10.98 67.054054 13.581 69.069664 5.243 79.021133 1.589 79.05407 12.424 81.06971 42.019001 83.085396 5.496 85.064636 4.719 91.054131 10.119 93.069717 25.011999 95.049011 1.968 95.085381 25.584 97.064674 1.521 105.03363 1.557 105.069778 22.820999 106.065216 1.081 107.085396 26.976999 108.011299 9.415 109.064499 1.713 109.101074 15.023 117.070023 2.003 119.072968 3.018 119.085457 22.965 121.101082 20.473 123.080238 2.42 123.11676 3.808 126.021805 100.0 126.031075 1.608 129.070175 1.728 131.085495 8.94 133.101181 29.030001 134.096466 12.71 135.080902 1.718 135.116776 23.844 137.096375 1.996 143.085693 4.318 145.101181 17.938999 147.116867 25.441 149.023956 1.684 149.095825 1.97 149.132446 14.089 149.715408 7.127 149.717789 3.543 151.11171 2.038 155.085327 2.183 157.101273 6.281 159.116913 20.417999 161.096573 2.191 161.132416 19.459 163.111801 7.551 163.148163 5.128 169.101517 3.699 171.116806 3.798 173.132736 9.885 173.520462 2.514 173.524796 3.024 173.531891 1.612 175.112015 5.075 175.148163 10.554 176.143661 0.995 177.127686 10.874 177.150894 6.237 183.117111 3.044 185.132797 9.039 187.148193 7.323 189.127686 3.567 189.163681 4.024 191.143326 3.212 197.133102 2.624 199.148224 5.042 201.163849 11.804 203.143051 2.062 203.17955 1.842 208.063919 8.858 211.148941 6.146 213.164246 3.947 215.179535 5.808 225.164001 2.688 227.180557 1.829 229.159653 2.139 229.195297 1.552 239.180176 2.878 241.196228 2.397 243.211075 1.473 274.110931 0.805 276.126007 1.563 288.126617 2.001 300.126862 1.061 302.142609 2.079 314.141357 1.606 316.158081 1.275 321.257782 3.157 328.15802 1.655 339.268097 8.971 382.20578 0.786 384.219452 1.483 464.283051 65.922997 482.293701 8.827 END IONS BEGIN IONS TITLE=CCMSLIB00010136095 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taurohyodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 INCHIAUX=HMXPOCDLAFAFNT-BHYUGXBJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136095 SCANS=6371 51.58532 1.479 55.054138 10.98 67.054054 13.581 69.069664 5.243 79.021133 1.589 79.054039 12.424 81.069702 42.019001 83.085396 5.496 85.064636 4.719 91.054131 10.119 93.069717 25.011999 95.048904 1.968 95.085381 25.584 97.064674 1.521 105.03363 1.557 105.069778 22.820999 107.085396 26.976999 108.011292 9.415 109.064499 1.713 109.101074 15.023 117.070023 2.003 119.085457 22.965 121.101082 20.473 123.080238 2.42 123.11676 3.808 126.021782 100.0 126.031075 1.608 129.070175 1.728 131.085495 8.94 133.101181 29.030001 134.09642 3.883 135.080902 1.718 135.11676 23.844 137.096375 1.996 143.085693 4.318 145.101181 17.938999 147.116882 25.441 149.023956 1.684 149.095825 1.97 149.132416 14.089 151.11171 2.038 155.085327 2.183 157.101273 6.281 159.116913 20.417999 161.096573 2.191 161.132401 19.459 163.111801 7.551 163.148193 5.128 169.101517 3.699 171.116806 3.798 173.132736 9.885 173.519897 2.514 173.531891 1.612 175.112015 5.075 175.148117 10.554 177.127686 10.874 177.150833 6.237 183.117111 3.044 185.132797 9.039 187.148193 7.323 189.127686 3.567 189.16362 4.024 191.143326 3.212 197.133102 2.624 199.148224 5.042 201.163773 11.804 203.143158 2.062 203.179459 1.784 208.063812 7.645 211.148941 6.146 213.164246 3.947 215.17952 5.808 225.164001 2.688 227.180557 1.829 229.159973 2.139 239.180176 2.878 241.196228 2.397 276.125244 1.563 288.126526 1.634 302.14267 2.079 314.140869 1.606 321.25769 3.073 339.267822 8.348 384.218964 1.483 464.283112 65.922997 482.293701 8.827 END IONS BEGIN IONS TITLE=CCMSLIB00010136096 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taurohyodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 INCHIAUX=HMXPOCDLAFAFNT-BHYUGXBJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136096 SCANS=6372 55.054138 10.98 67.054054 13.581 69.069664 5.243 79.021111 1.589 79.054039 12.424 81.06971 42.019001 83.085396 5.496 85.064636 4.719 91.054131 10.119 93.069717 25.011999 95.048904 1.968 95.085381 25.584 97.064804 1.521 105.03363 1.557 105.069778 22.820999 107.085396 26.976999 108.011292 9.415 109.064499 1.713 109.101074 15.023 117.070023 2.003 119.085457 22.965 121.101082 20.473 123.080238 2.42 123.11676 3.808 126.021881 100.0 126.031075 1.608 129.070175 1.728 131.085495 8.94 133.101181 29.030001 134.09642 3.883 135.080902 1.718 135.116806 23.844 137.096375 1.996 143.085693 4.318 145.101181 17.938999 147.116913 25.441 149.023956 1.684 149.095825 1.97 149.132477 14.089 151.11171 2.038 155.085327 2.183 157.101273 6.281 159.116913 20.417999 161.096573 2.191 161.132568 19.459 163.111801 7.551 163.148193 5.128 169.101517 3.699 171.116806 3.798 173.132736 9.885 173.531891 1.612 175.112015 5.075 175.148331 10.554 177.127686 10.874 183.117111 3.044 185.132797 9.039 187.148193 7.323 189.127686 3.567 189.163712 4.024 191.143326 3.212 197.133102 2.624 199.148224 5.042 201.164078 11.804 203.143158 2.062 203.179977 1.781 208.064102 5.539 211.148941 6.146 213.164246 3.947 215.179962 5.808 225.164001 2.688 227.180557 1.829 229.159973 2.139 239.180176 2.878 241.196228 2.397 END IONS BEGIN IONS TITLE=CCMSLIB00010136097 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taurohyodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 INCHIAUX=HMXPOCDLAFAFNT-BHYUGXBJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136097 SCANS=6373 51.585289 2.243 79.021156 2.172 126.021454 9.75 161.132263 3.086 173.519653 3.814 175.147934 4.602 177.150803 7.631 201.162598 3.688 208.063858 3.672 339.268005 4.908 464.283173 100.0 482.293427 13.39 END IONS BEGIN IONS TITLE=CCMSLIB00010136098 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taurohyodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 INCHIAUX=HMXPOCDLAFAFNT-BHYUGXBJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136098 SCANS=6374 51.58535 2.806 81.069542 3.668 97.064537 2.935 126.021416 42.595001 135.11644 5.911 147.116501 4.426 149.132019 3.729 161.131958 13.863 173.520142 4.766 175.147827 11.512 177.150848 12.259 189.163452 4.124 201.163681 13.992 203.17894 3.507 208.063599 15.027 215.178818 7.374 276.125244 3.072 288.126526 3.212 302.14267 4.086 314.140869 3.157 321.25769 6.04 339.267761 16.407 384.218964 2.914 464.28302 100.0 482.294525 5.903 END IONS BEGIN IONS TITLE=CCMSLIB00010136099 PEPMASS=204.113 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=MCE-DRUG NAME=L-Tryptophanamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136099 SCANS=6375 41.038666 0.134 42.033878 0.254 44.013168 6.209 45.044773 0.098 46.770493 0.193 46.772938 0.185 50.015179 0.27 51.022991 0.465 52.030788 0.054 53.002243 0.115 53.038635 0.172 54.033871 0.561 54.046448 0.195 55.017906 1.965 55.028965 0.113 55.041698 0.052 56.049534 0.197 62.015125 0.163 62.018562 0.127 63.022945 2.463 64.018227 0.048 64.030762 1.197 65.038582 5.433 65.040619 0.034 66.033844 0.102 66.04641 0.3 67.041656 0.261 73.039619 0.933 74.015099 0.318 75.022926 0.376 76.030754 0.254 77.038597 1.221 78.033836 0.104 78.046432 0.158 79.054245 1.19 80.049515 0.04 81.044647 0.389 82.052574 0.173 84.959694 0.122 86.015083 0.073 87.022926 0.26 88.018135 0.061 88.030792 0.116 89.038574 20.365 89.0411 0.308 89.044693 0.056 90.033928 0.081 90.04641 14.429 90.049042 0.206 91.047813 0.085 91.050812 0.083 91.054237 20.280001 91.056915 0.266 92.049515 0.267 93.057297 0.87 95.049164 2.629 96.044418 0.123 98.015152 0.096 100.030762 0.076 101.038551 0.055 102.046448 0.378 103.05426 3.453 104.0495 0.534 105.033699 0.069 105.044769 0.371 105.057343 0.092 105.069916 3.603 106.06517 0.318 108.057045 0.075 109.064857 0.074 113.038589 0.381 114.033806 0.107 114.046471 0.095 115.046776 0.054 115.049507 0.152 115.054276 27.693001 115.05658 0.149 115.058868 0.196 115.062241 0.385 115.068817 0.227 115.073204 0.197 116.049538 3.542 116.062088 1.793 117.048157 0.046 117.052383 0.216 117.054802 0.047 117.057327 38.837002 117.060478 0.389 117.063873 0.107 117.06636 0.058 117.069878 13.599 117.072304 0.159 117.074738 0.096 117.077721 0.235 117.084358 0.085 118.060165 0.108 118.065147 22.105 118.067307 0.36 118.070084 0.206 118.073311 0.177 119.049194 0.247 119.060486 0.039 119.073036 0.338 125.038773 0.041 126.046425 1.8 127.054306 1.279 128.049561 1.432 128.062119 0.494 129.044769 0.241 129.057404 0.512 130.059433 0.135 130.065231 28.617001 130.070984 0.127 130.087952 0.252 131.060516 0.157 131.073044 1.328 132.068375 1.279 132.071518 0.071 132.074905 0.221 132.080826 51.220001 132.083145 0.474 132.086273 0.39 132.090164 0.637 132.09903 0.402 132.104141 0.378 132.111221 0.16 133.064835 0.258 133.076141 0.445 134.06012 0.617 140.049606 2.046 141.057434 0.561 142.05864 0.064 142.065277 15.663 142.067764 0.092 142.071793 0.061 142.091263 0.134 143.060516 0.116 143.067398 0.098 143.07309 15.949 143.075607 0.111 143.079712 0.117 143.083191 0.091 144.044724 0.473 144.059296 0.035 144.068756 0.165 144.074112 0.295 144.080872 63.686001 144.08342 0.559 144.08728 0.482 144.091537 0.117 144.095154 0.049 144.107407 0.207 144.115051 0.076 145.064896 4.338 145.069214 0.177 145.076111 37.393002 145.078613 0.115 145.082687 0.308 145.086273 0.284 145.097015 0.139 145.10321 0.117 146.060181 0.639 149.712601 0.041 149.71611 0.127 149.71962 0.05 155.060532 2.2 157.076233 0.691 158.084061 2.046 159.060638 0.631 159.067932 0.417 159.07518 0.046 159.079422 0.185 159.085709 0.548 159.091843 100.0 159.099655 0.575 159.101868 0.319 159.106339 0.121 159.110443 0.065 159.116318 0.78 159.122757 0.745 159.131851 0.271 159.140198 0.147 160.060242 0.086 160.075912 4.572 169.07634 0.271 170.060333 11.797 170.068954 0.093 173.523819 0.068 187.047073 0.497 187.074036 0.069 187.086868 91.625999 187.096817 0.214 187.117722 0.369 187.126816 0.616 187.138123 0.242 204.113647 10.308 END IONS BEGIN IONS TITLE=CCMSLIB00010136100 PEPMASS=204.113 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=MCE-DRUG NAME=L-Tryptophanamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136100 SCANS=6376 42.03381 0.254 44.013069 1.361 45.044773 0.098 46.770279 0.193 46.772938 0.185 54.033772 0.232 55.017853 0.454 55.028965 0.113 56.049488 0.105 62.018555 0.127 65.038521 0.117 67.041458 0.099 73.039619 0.933 77.038719 0.157 79.054329 0.152 81.044563 0.389 84.959694 0.122 89.039131 0.115 91.047813 0.085 91.054146 2.463 92.049522 0.232 93.057159 0.686 95.04908 0.395 103.054207 1.305 104.049416 0.244 105.06987 2.069 106.06514 0.318 115.054207 23.794001 115.062241 0.385 115.068817 0.227 115.073204 0.197 116.049515 1.655 116.061989 0.175 117.057335 21.444 117.069611 6.864 117.077721 0.235 117.084358 0.085 118.065079 10.43 118.073311 0.177 119.073074 0.257 127.054253 0.598 128.049561 0.703 128.062057 0.273 129.057404 0.219 130.065231 28.617001 130.087952 0.252 131.06073 0.093 131.073013 0.849 132.080826 51.220001 132.090195 0.637 132.09903 0.402 132.104141 0.378 132.111221 0.16 133.064682 0.247 133.076248 0.247 134.060059 0.409 140.049667 1.334 141.057617 0.13 142.065277 15.663 142.091263 0.134 143.073151 7.684 143.083191 0.091 144.045319 0.219 144.080978 29.434999 144.107407 0.207 144.115051 0.076 145.064682 2.056 145.076233 18.959 145.086517 0.284 145.097015 0.139 145.10321 0.117 146.060242 0.452 155.060547 1.123 157.076385 0.19 158.084106 1.859 159.060638 0.631 159.067871 0.417 159.091873 100.0 159.116318 0.78 159.122757 0.745 159.131851 0.271 159.140198 0.147 160.060242 0.086 160.075958 4.572 169.076477 0.122 170.06044 5.89 187.047073 0.497 187.086899 91.625999 187.117722 0.369 187.126816 0.616 187.138123 0.242 204.113647 10.308 END IONS BEGIN IONS TITLE=CCMSLIB00010136101 PEPMASS=204.113 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=MCE-DRUG NAME=L-Tryptophanamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136101 SCANS=6377 42.03381 0.495 44.013069 2.657 45.044773 0.191 54.033772 0.453 55.017815 0.885 55.028965 0.22 56.049488 0.206 62.018536 0.17 65.038521 0.228 67.041458 0.193 73.039513 1.822 77.038719 0.306 79.054329 0.297 81.044563 0.759 84.959618 0.238 89.039131 0.225 91.047813 0.167 91.054146 4.808 92.049522 0.452 93.057159 1.339 95.04908 0.771 103.054207 2.547 104.049416 0.476 105.06987 4.039 106.06514 0.622 115.054199 46.453999 115.062241 0.752 115.068817 0.442 115.073204 0.385 116.049515 3.231 116.061989 0.342 117.057327 41.866001 117.069611 13.4 117.077721 0.459 117.084358 0.166 118.065071 20.364 118.073311 0.345 119.073074 0.503 127.054253 1.168 128.049561 1.373 128.062057 0.534 129.057404 0.428 130.065201 55.870998 130.087952 0.492 131.06073 0.181 131.073013 1.657 132.08078 100.0 132.090256 1.244 132.09903 0.784 132.104141 0.738 132.111221 0.313 133.064682 0.482 133.076355 0.371 134.060013 0.798 140.049667 2.605 141.057617 0.253 142.065262 30.579 142.091263 0.261 143.07312 15.003 143.083191 0.177 144.080933 37.200001 144.107239 0.318 145.064682 4.015 145.076294 8.154 146.060181 0.882 155.060547 2.192 157.076385 0.371 158.084106 3.63 159.091919 19.068001 160.060242 0.167 160.075958 8.927 169.076447 0.191 170.06044 4.253 END IONS BEGIN IONS TITLE=CCMSLIB00010136102 PEPMASS=204.113 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=MCE-DRUG NAME=L-Tryptophanamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136102 SCANS=6378 46.770264 0.21 46.772972 0.202 73.039764 0.409 115.054962 0.11 117.058517 0.116 118.065201 0.113 130.06546 1.399 132.080994 7.108 134.060303 0.131 142.065643 0.304 143.074493 0.106 144.045181 0.216 144.081024 17.966 144.107452 0.113 145.076263 12.704 146.060455 0.106 159.06073 0.601 159.067871 0.455 159.091888 95.657997 159.116577 0.55 159.122894 0.677 159.13179 0.238 159.139847 0.11 160.075485 0.126 170.060471 3.737 187.047073 0.543 187.086914 100.0 187.127014 0.672 187.138123 0.265 204.113663 11.25 END IONS BEGIN IONS TITLE=CCMSLIB00010136103 PEPMASS=204.113 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=MCE-DRUG NAME=L-Tryptophanamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136103 SCANS=6379 46.770306 0.101 46.772869 0.101 55.017944 0.189 62.018566 0.127 73.039688 0.59 84.959808 0.082 115.055008 0.11 117.057968 0.124 118.065399 0.179 130.065399 2.293 132.080948 9.214 132.089859 0.105 133.076172 0.247 134.059982 0.134 142.065384 0.605 143.07399 0.138 144.045441 0.219 144.080978 29.434999 144.107498 0.207 144.115051 0.076 145.076202 18.959 145.086517 0.284 145.097015 0.139 145.10321 0.117 146.060318 0.155 159.060547 0.631 159.091858 100.0 159.11615 0.78 159.122635 0.745 159.131912 0.271 159.140427 0.147 160.076019 0.308 169.076492 0.122 170.060425 5.89 187.086868 59.098999 187.117722 0.369 187.12648 0.369 204.113617 2.394 END IONS BEGIN IONS TITLE=CCMSLIB00010136104 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136104 SCANS=6380 41.038609 1.607 41.570103 0.137 42.033932 0.067 43.017864 0.223 44.267967 0.14 46.994911 0.104 50.015198 0.114 51.022999 0.6 51.522751 0.224 51.525848 0.202 53.00211 0.514 53.038631 0.826 54.01012 0.065 55.017902 0.225 55.054234 0.094 57.01355 8.79 59.029198 2.517 61.010464 0.192 62.015144 0.267 63.022953 4.229 63.997658 0.433 65.038574 0.591 69.033409 0.15 70.065125 0.14 74.015129 0.235 75.022942 4.789 76.030754 0.217 77.038544 0.165 78.046402 0.227 79.021164 3.42 81.013512 0.558 83.029167 17.363001 83.031616 0.255 87.022949 0.147 89.038589 1.915 91.05426 0.63 95.029205 0.154 95.049164 0.534 96.036964 0.165 97.044853 0.488 98.015274 0.09 99.022972 0.104 100.030815 0.079 101.038612 0.713 102.046432 0.27 103.054283 0.238 105.044861 0.067 107.029213 0.345 108.037064 0.202 109.040268 0.377 109.042503 0.183 109.044846 72.567001 109.048538 0.623 109.052124 0.261 113.039742 0.331 115.054276 4.294 116.062187 0.164 118.065407 0.086 119.04921 1.314 120.037018 0.248 120.04451 0.067 121.044846 1.16 122.040031 0.34 122.060837 0.114 123.024063 0.344 123.035355 0.195 123.060486 0.162 124.056099 0.14 125.039772 0.98 126.046432 0.102 127.021263 0.527 127.054306 0.169 128.062119 3.356 129.033554 0.377 129.044785 1.335 129.069916 6.05 130.040146 0.105 133.044876 3.772 134.041977 0.116 134.052719 7.118 134.055008 0.083 135.060516 9.16 135.063187 0.07 135.070404 0.14 136.032013 0.614 136.055801 0.582 136.058014 0.191 137.039795 0.095 139.021347 0.368 139.054291 0.264 145.064926 1.374 146.052734 0.885 147.047134 0.103 147.060547 4.323 147.080429 0.093 148.068405 0.069 149.039856 12.589 149.053375 0.162 149.069168 0.18 149.076172 52.271 149.079071 0.078 149.082657 0.249 149.086258 1.061 149.090332 0.137 149.097931 0.322 149.104156 0.416 149.11232 0.177 149.711426 0.085 149.714386 0.355 149.716736 0.279 149.719131 0.194 149.721268 0.108 149.724319 0.078 154.032272 0.776 155.040115 0.693 155.060501 0.664 157.044922 0.088 157.064804 0.204 159.060638 0.68 161.063705 0.32 162.047729 1.301 173.520218 0.185 173.523743 0.211 173.526047 0.153 174.072052 0.157 176.087341 1.925 177.034897 0.212 177.043442 0.186 177.052109 0.067 177.059586 0.176 177.062241 0.447 177.066635 0.087 177.07132 67.521004 177.080185 0.149 177.085388 0.069 177.087891 0.068 177.107422 0.175 178.103073 0.691 185.063904 0.138 186.071899 0.118 187.067322 0.121 188.087646 0.211 197.050919 0.259 206.038696 0.201 206.052185 0.713 206.061478 0.677 206.086655 0.121 206.097885 100.0 206.114609 1.855 206.133484 0.712 206.143661 0.674 206.156723 0.322 206.169846 0.135 332.111847 4.798 374.122162 5.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136105 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136105 SCANS=6381 41.038506 1.607 41.570103 0.137 43.017719 0.197 46.994911 0.104 51.522751 0.224 51.525848 0.202 53.002079 0.514 53.038506 0.239 55.017937 0.091 55.054146 0.094 61.010464 0.192 63.997658 0.433 65.038353 0.239 69.03318 0.112 70.065063 0.111 79.021164 3.42 109.044731 18.075001 109.052475 0.261 115.054199 0.126 121.044754 0.679 122.039825 0.209 122.060837 0.114 123.023964 0.344 124.056244 0.14 125.039803 0.193 127.021263 0.527 128.062057 0.255 129.069809 4.326 133.044891 0.376 134.041977 0.116 134.052658 1.759 135.060486 9.16 135.070404 0.14 136.032013 0.268 136.055557 0.111 136.058014 0.191 137.039795 0.095 139.021347 0.368 147.047134 0.103 147.060532 2.748 147.080429 0.093 149.039902 12.589 149.053375 0.162 149.076141 52.271 149.086411 1.061 149.090332 0.137 149.097931 0.322 149.104156 0.416 149.11232 0.177 154.032272 0.776 155.040115 0.693 157.064682 0.204 159.060684 0.68 161.063705 0.15 162.047729 1.301 173.520218 0.185 173.524887 0.194 174.072357 0.147 176.087433 0.921 177.034897 0.212 177.043442 0.186 177.071457 32.672001 177.107422 0.175 178.103256 0.691 186.072189 0.118 187.067322 0.121 188.087799 0.211 197.050919 0.259 206.038696 0.201 206.052185 0.713 206.061478 0.677 206.097885 100.0 206.114609 1.855 206.133484 0.712 206.143661 0.674 206.156723 0.322 206.169846 0.135 332.111847 4.798 374.122162 5.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136106 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136106 SCANS=6382 41.038506 3.075 43.017719 0.376 46.994911 0.199 53.002079 0.983 53.038506 0.456 55.017937 0.173 55.054146 0.179 61.010464 0.368 63.997585 0.829 65.038353 0.457 69.03318 0.215 70.065063 0.211 79.021019 5.29 109.044693 34.580002 109.052475 0.499 115.054199 0.242 121.044754 1.299 122.039825 0.399 122.060837 0.218 123.023964 0.659 124.056244 0.268 125.039803 0.369 127.021164 0.898 128.062057 0.487 129.069809 8.277 133.044891 0.72 134.041977 0.222 134.052658 3.365 135.060455 17.524 135.070404 0.268 136.032013 0.512 136.055557 0.213 137.039795 0.181 139.021301 0.578 147.047134 0.196 147.060532 5.258 147.080429 0.178 149.039886 24.084999 149.053375 0.311 149.076126 100.0 149.086411 2.03 149.097931 0.617 149.104156 0.796 149.11232 0.338 154.03212 0.67 155.040115 0.812 157.064682 0.391 159.060684 1.301 161.063705 0.286 162.047729 2.489 173.520142 0.339 173.524506 0.348 174.072357 0.281 176.087372 1.432 177.071411 48.540001 177.107391 0.323 178.103165 0.359 186.072189 0.226 187.067322 0.232 206.09819 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010136107 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136107 SCANS=6383 51.522778 0.236 51.525867 0.177 63.997787 0.256 79.021255 3.421 109.045799 0.395 127.021454 0.553 135.060669 1.864 136.058243 0.186 139.021622 0.387 149.040039 1.034 149.076431 4.295 149.090332 0.144 154.032394 0.814 155.040222 0.728 173.525253 0.203 176.08757 0.967 177.034897 0.223 177.043442 0.195 177.071518 34.300999 177.107437 0.184 178.103241 0.725 188.087799 0.222 206.038696 0.211 206.052658 0.749 206.061676 0.711 206.098068 100.0 206.134674 0.343 206.144089 0.707 206.156677 0.265 206.169846 0.142 332.112396 1.502 374.125244 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010136108 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136108 SCANS=6384 41.570103 0.137 51.522717 0.19 51.525829 0.202 79.021202 3.42 109.046295 0.195 127.021103 0.321 135.060516 0.179 136.0578 0.191 139.021072 0.312 149.040497 0.158 149.076492 0.436 154.032196 0.484 155.039963 0.469 173.520294 0.185 176.087036 0.185 177.071274 4.916 178.10347 0.134 197.050919 0.259 206.051651 0.628 206.061066 0.309 206.097702 100.0 206.114609 1.855 206.132935 0.712 206.143234 0.657 206.156769 0.322 332.111664 4.798 374.12204 5.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136109 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136109 SCANS=6385 41.038506 3.075 43.017719 0.376 46.994911 0.199 53.002079 0.983 53.038506 0.456 55.017937 0.173 55.054146 0.179 61.010464 0.368 63.997585 0.829 65.038353 0.457 69.03318 0.215 70.065063 0.211 79.021019 5.29 109.044693 34.580002 109.052475 0.499 115.054199 0.242 121.044754 1.299 122.039825 0.399 122.060837 0.218 123.023964 0.659 124.056244 0.268 125.039803 0.369 127.021164 0.898 128.062057 0.487 129.069809 8.277 133.044891 0.72 134.041977 0.222 134.052658 3.365 135.060455 17.524 135.070404 0.268 136.032013 0.512 136.055557 0.213 137.039795 0.181 139.021301 0.578 147.047134 0.196 147.060532 5.258 147.080429 0.178 149.039886 24.084999 149.053375 0.311 149.076126 100.0 149.086411 2.03 149.097931 0.617 149.104156 0.796 149.11232 0.338 154.03212 0.67 155.040115 0.812 157.064682 0.391 159.060684 1.301 161.063705 0.286 162.047729 2.489 173.524506 0.348 174.072357 0.281 176.087372 1.432 177.071411 48.540001 177.107391 0.323 178.103165 0.359 186.072189 0.226 187.067322 0.232 206.09819 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010136110 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136110 SCANS=6386 51.522778 0.236 51.525867 0.177 63.997787 0.256 79.021255 3.421 109.045799 0.395 127.021454 0.553 135.060669 1.864 136.058243 0.186 139.021622 0.387 149.040039 1.034 149.076431 4.295 149.090332 0.144 154.032394 0.814 155.040222 0.728 176.08757 0.967 177.034897 0.223 177.043442 0.195 177.071518 34.300999 177.107437 0.184 178.103241 0.725 188.087799 0.222 206.038696 0.211 206.052658 0.749 206.061676 0.711 206.098068 100.0 206.134674 0.343 206.144089 0.707 206.156677 0.265 206.169846 0.142 332.112396 1.502 374.125244 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010136111 PEPMASS=374.122 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=MCE-DRUG NAME=Prasugrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136111 SCANS=6387 41.570103 0.137 51.522717 0.19 51.525829 0.202 79.021202 3.42 109.046295 0.195 127.021103 0.321 135.060516 0.179 136.0578 0.191 139.021072 0.312 149.040497 0.158 149.076492 0.436 154.032196 0.484 155.039963 0.469 173.519455 0.151 176.087036 0.185 177.071274 4.916 178.10347 0.134 197.050919 0.259 206.051651 0.628 206.061066 0.309 206.097702 100.0 206.114609 1.855 206.132935 0.712 206.143234 0.657 206.156769 0.322 332.111664 4.798 374.12204 5.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136112 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136112 SCANS=6388 41.038666 6.706 42.033909 1.797 43.017925 4.173 43.054298 0.395 44.049553 1.794 45.033566 1.061 51.022999 1.027 53.038647 0.45 53.041328 0.218 55.017895 2.398 55.054268 4.823 56.049522 2.208 57.033527 0.759 57.069923 3.325 59.049194 0.311 65.038589 1.344 67.041664 0.37 67.054214 8.294 68.049469 4.081 69.033501 4.153 69.057297 2.749 69.069855 4.973 70.065132 3.088 71.049156 0.413 73.028412 0.632 77.038574 0.899 79.054199 3.47 80.049477 2.024 81.057297 0.874 81.069885 0.748 82.065086 2.103 83.049149 0.99 83.072945 0.336 83.085541 1.354 84.080803 0.404 85.064766 0.526 87.044037 8.81 91.054306 0.525 93.057327 0.483 93.069901 0.229 94.041344 0.211 94.065109 4.298 95.049141 1.064 95.072983 0.891 95.085556 0.256 96.044388 0.497 96.080757 4.304 97.064781 10.526 98.096428 82.667999 98.099716 1.026 99.080437 0.26 100.112152 0.482 105.069916 0.315 106.065132 0.54 107.072983 0.594 108.080788 2.527 109.088638 0.548 110.060097 0.62 110.096397 0.543 111.067871 0.245 112.075806 0.37 112.112122 0.876 115.075409 1.096 120.080788 1.17 122.096443 7.399 124.075745 1.636 125.083572 1.068 126.091309 1.948 134.096481 1.121 135.104294 0.876 136.07576 1.224 136.112152 1.485 137.083527 0.356 137.119965 3.434 138.127792 1.738 148.112167 1.059 149.715988 1.04 150.127777 1.041 151.13562 0.236 154.122925 0.199 162.127792 0.428 164.107239 0.322 164.143433 3.616 165.11496 0.66 166.122849 6.107 166.159164 31.764 173.5177 0.575 173.52359 0.829 173.525604 0.761 173.527313 0.215 173.531372 0.508 176.143692 0.375 194.14357 0.517 194.154099 82.886002 194.16452 0.51 212.141434 0.447 212.152939 0.666 212.155258 0.49 212.16481 100.0 212.174164 0.46 212.176788 0.724 212.180222 0.274 433.235077 2.885 END IONS BEGIN IONS TITLE=CCMSLIB00010136113 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136113 SCANS=6389 55.054142 2.294 67.054001 9.269 69.069641 6.136 79.053932 3.622 82.064865 3.254 87.043846 6.689 94.064743 1.956 96.080452 2.727 97.064629 11.097 98.096252 40.966999 108.080688 1.839 110.096283 2.055 125.083618 1.779 126.091217 2.302 164.143127 3.186 166.12294 2.028 166.159286 2.735 173.5177 2.388 173.523193 3.441 173.531372 2.111 194.154175 38.237999 212.141434 1.856 212.164825 100.0 433.235077 11.98 END IONS BEGIN IONS TITLE=CCMSLIB00010136114 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136114 SCANS=6390 55.054142 4.278 67.053955 17.285 69.069641 11.442 79.053932 6.754 82.064865 6.068 87.043724 12.473 94.064743 3.648 96.080452 5.084 97.064468 20.695 98.096161 76.396004 108.080688 3.43 110.096283 3.832 125.083618 3.318 126.090988 4.293 164.143127 5.941 166.12294 3.782 166.159119 5.1 173.5177 4.454 194.15419 26.018 212.141434 3.461 212.164841 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136115 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136115 SCANS=6391 173.523193 11.732 173.531372 7.198 212.164948 100.0 433.235077 40.845001 END IONS BEGIN IONS TITLE=CCMSLIB00010136116 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136116 SCANS=6392 67.054176 2.404 87.044151 2.61 97.064819 9.168 98.096451 17.802 126.091454 2.266 166.1595 2.307 194.154175 38.237999 212.16478 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136117 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136117 SCANS=6393 98.096283 89.695999 173.517548 34.799999 212.165024 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136118 PEPMASS=433.233 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=MCE-DRUG NAME=PF-04995274 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(CN2CCC(COc3noc4c3c(O[C@@H]3CCOC3)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1 INCHIAUX=WLLOFQROROXOMO-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136118 SCANS=6394 173.523193 22.299999 212.164948 100.0 433.235016 35.723 END IONS BEGIN IONS TITLE=CCMSLIB00010136120 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136120 SCANS=6396 42.033928 0.031 42.266338 0.02 50.015198 0.525 51.023018 2.366 52.030827 0.167 53.03867 0.937 55.017963 0.036 57.013557 0.033 59.029167 0.056 61.00732 0.122 62.015137 0.209 63.022972 1.912 65.038612 1.907 66.046463 0.049 67.054283 0.02 74.015144 1.606 75.004105 0.031 75.022972 1.154 76.030792 1.736 77.00219 0.1 77.038628 2.122 78.04644 2.087 81.033516 0.049 83.02916 0.801 85.007324 0.1 86.015137 0.362 87.02298 0.627 88.030838 0.032 89.03862 2.865 89.04171 0.026 90.046402 0.21 91.05426 1.435 93.013504 0.038 94.041428 0.026 95.045685 0.037 95.049217 7.678 95.051987 0.082 97.053505 0.023 98.015167 2.131 99.022987 0.959 100.030815 0.692 101.002251 0.044 101.038658 0.095 102.046463 3.46 102.049065 0.034 103.054306 0.355 105.044815 1.121 109.007347 0.172 109.044838 3.697 110.01519 0.35 111.023003 0.564 113.038673 0.039 114.046547 0.048 115.049591 0.078 115.054321 13.394 115.058914 0.119 115.064201 0.047 116.062172 0.35 117.069992 0.403 118.065239 0.085 119.029205 0.144 119.04924 0.346 119.99955 0.146 121.007355 0.247 121.044815 0.08 122.009926 0.013 122.015198 1.463 123.02301 0.594 124.030838 0.403 125.038673 0.397 126.046478 4.474 126.048531 0.047 126.051949 0.045 127.048912 0.032 127.054367 5.893 127.060043 0.045 128.05661 0.114 128.062149 17.865999 128.064316 0.229 128.067459 0.141 128.069977 0.033 128.072571 0.021 129.0448 0.254 129.064255 0.063 129.069962 10.434 129.072098 0.132 129.074402 0.073 129.07724 0.038 131.030426 0.021 133.026001 0.046 135.023132 0.045 137.039825 0.074 137.076233 0.026 139.035446 0.319 139.054413 0.149 140.062286 0.074 141.025894 0.046 141.047852 0.021 141.051086 2.064 141.053482 0.028 141.070007 0.026 143.049225 0.106 144.080841 0.022 145.058289 0.058 145.064972 9.944 145.071762 0.068 147.035385 0.258 147.060562 0.042 147.069122 0.022 149.038712 0.343 149.702927 0.025 149.705322 0.032 149.711411 0.032 149.714157 0.064 149.716522 0.07 149.720398 0.053 149.724228 0.033 149.727325 0.036 150.046539 5.724 150.053513 0.048 151.054428 1.075 152.038513 0.023 152.046921 0.02 152.050583 0.06 152.052765 0.092 152.054916 0.219 152.058594 0.022 152.062149 35.486 152.064758 0.615 152.069427 0.285 152.071548 0.108 152.076279 0.049 152.077957 0.02 152.085526 0.023 153.041183 0.083 153.046738 0.053 153.053528 0.034 153.05838 0.06 153.060501 0.128 153.062698 0.292 153.070007 49.513 153.072678 0.132 153.077377 0.353 153.079971 0.076 153.08371 0.042 153.089813 0.026 153.093781 0.057 153.099365 0.09 154.06839 0.028 154.07048 0.074 154.077911 11.555 154.085236 0.087 154.087326 0.024 155.053665 0.029 155.055801 0.377 155.060715 4.722 155.067505 0.077 155.073669 0.178 155.075928 0.051 155.078094 0.727 155.085617 100.0 155.092117 0.652 155.096588 1.178 155.100037 0.088 155.106018 0.045 155.108826 0.494 155.115601 0.611 155.124252 0.252 155.132446 0.13 155.140884 0.092 156.057465 0.031 156.08931 0.031 159.033997 0.05 159.041718 8.866 159.048859 0.061 164.087219 0.133 167.066772 0.054 171.080933 0.05 173.518936 0.057 173.523026 0.057 173.524948 0.068 173.528671 0.05 184.09346 1.51 187.073074 0.089 200.068436 0.091 204.076965 0.045 204.100006 4.966 358.179047 0.567 END IONS BEGIN IONS TITLE=CCMSLIB00010136121 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136121 SCANS=6397 51.022945 0.063 53.03862 0.054 77.038635 0.344 95.04908 0.599 105.044823 0.098 109.044937 0.063 115.054314 2.702 115.064201 0.056 126.046501 0.083 127.05455 0.29 128.062317 0.931 129.070007 3.076 141.0513 0.625 145.065018 0.935 152.062515 0.384 153.041183 0.1 153.046738 0.063 153.070175 14.176 153.093643 0.069 153.099365 0.108 154.078079 5.626 155.055801 0.454 155.062134 0.89 155.085617 100.0 155.096909 1.419 155.108826 0.596 155.115601 0.737 155.124252 0.304 155.132446 0.157 155.140884 0.111 159.042053 1.995 164.087372 0.064 171.080933 0.06 173.518936 0.069 173.520752 0.066 173.525116 0.081 173.528671 0.06 184.093704 0.348 204.076965 0.055 204.100082 5.985 358.179047 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010136122 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136122 SCANS=6398 51.022945 0.07 53.03862 0.06 77.038559 0.382 95.04908 0.666 105.044823 0.109 109.044937 0.07 115.054276 3.005 115.064201 0.063 126.046501 0.092 127.054413 0.323 128.062225 1.035 129.070007 3.42 141.0513 0.695 145.065018 1.039 152.062607 0.427 153.041183 0.112 153.046738 0.07 153.07016 15.764 153.093643 0.076 153.099365 0.12 154.078064 6.257 155.056641 0.466 155.062241 0.99 155.085724 100.0 155.109024 0.499 155.115662 0.654 155.124405 0.262 155.132553 0.173 155.140945 0.101 159.042038 2.219 164.087372 0.071 171.080933 0.067 173.518555 0.074 173.520752 0.073 184.093994 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010136123 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136123 SCANS=6399 77.039093 0.057 115.055122 0.066 127.055099 0.087 128.062744 0.077 152.062698 0.081 153.070816 0.229 154.078903 0.077 155.05545 0.454 155.085556 100.0 155.096909 1.419 155.108749 0.596 155.115616 0.737 155.124176 0.304 155.132431 0.155 155.140854 0.111 159.042358 0.057 173.519684 0.055 173.528671 0.06 184.093597 0.221 204.100082 5.985 358.179047 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010136124 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136124 SCANS=6400 115.054932 0.079 127.054443 0.083 128.063065 0.068 152.061752 0.078 153.07077 0.231 154.078751 0.094 155.055374 0.511 155.061844 0.393 155.085556 100.0 155.096909 1.409 155.108765 0.638 155.115494 0.661 155.124191 0.304 155.132355 0.18 155.140869 0.085 159.041916 0.089 173.518692 0.079 173.525116 0.094 184.093643 0.401 204.076965 0.063 204.100052 4.146 END IONS BEGIN IONS TITLE=CCMSLIB00010136125 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136125 SCANS=6401 51.022945 0.07 53.03862 0.06 77.038559 0.382 95.04908 0.666 105.044823 0.109 109.044937 0.07 115.054283 3.005 115.064201 0.063 126.046501 0.092 127.054413 0.323 128.062225 1.035 129.070007 3.42 141.0513 0.695 145.065048 1.039 152.062607 0.427 153.041183 0.112 153.046738 0.07 153.07016 15.764 153.093643 0.076 153.099365 0.12 154.078064 6.257 155.056641 0.466 155.062241 0.99 155.085724 100.0 155.109024 0.499 155.115662 0.654 155.124405 0.262 155.132553 0.173 155.140945 0.101 159.042053 2.219 164.087372 0.071 171.080933 0.067 173.520752 0.073 184.093994 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010136126 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136126 SCANS=6402 77.039093 0.057 115.055122 0.066 127.055099 0.087 128.062744 0.077 152.062698 0.081 153.070816 0.229 154.078903 0.077 155.05545 0.454 155.085541 100.0 155.096909 1.419 155.108749 0.596 155.115616 0.737 155.124176 0.304 155.132431 0.155 155.140854 0.111 159.042358 0.057 173.519684 0.055 184.093597 0.221 204.100067 5.985 358.179047 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010136127 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136127 SCANS=6403 115.054932 0.079 127.054443 0.083 128.063065 0.068 152.061752 0.078 153.07077 0.231 154.078751 0.094 155.055374 0.511 155.061844 0.393 155.085556 100.0 155.096909 1.409 155.108765 0.638 155.115494 0.661 155.124191 0.304 155.132355 0.18 155.140869 0.085 159.041916 0.089 173.518692 0.079 184.093643 0.401 204.076965 0.063 204.100052 4.146 END IONS BEGIN IONS TITLE=CCMSLIB00010136128 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136128 SCANS=6404 41.901737 0.102 41.903584 0.142 45.459995 0.122 45.462502 0.164 51.022999 0.09 57.013542 22.025999 57.015694 0.126 59.029194 6.647 61.007359 0.073 62.015118 0.468 63.022945 8.782 65.038574 0.235 78.046417 0.092 79.041641 0.09 81.013519 1.484 83.025352 0.112 83.029152 40.188999 83.031403 0.56 83.033768 0.096 89.038589 3.62 92.049438 0.082 105.044716 0.086 106.052559 0.1 107.029228 0.15 108.037155 0.077 109.035789 0.165 109.039116 0.124 109.044754 100.0 109.04818 1.05 109.052177 0.911 109.057983 0.725 109.061874 0.556 109.067253 0.219 109.10125 0.063 116.036835 0.082 118.052544 0.319 119.060402 0.256 129.044769 0.22 130.052612 0.202 132.055695 0.107 133.039703 0.062 133.063446 1.215 143.047821 0.625 144.055618 0.497 145.050858 0.077 146.07132 0.772 147.055389 0.065 149.703918 0.079 149.706467 0.074 149.710358 0.063 149.71405 0.283 149.716736 0.409 149.720001 0.132 149.729156 0.085 154.039871 0.054 156.055664 1.213 157.063553 0.078 158.058807 0.453 159.066437 0.135 160.074402 0.682 169.050995 0.112 170.058914 0.09 171.06665 0.134 173.516159 0.122 173.521439 0.058 173.524536 0.219 173.526077 0.151 173.528427 0.155 173.531693 0.144 181.051117 0.412 183.066727 0.095 184.050858 0.1 184.062103 0.084 185.069809 0.25 186.077591 0.171 193.051102 0.23 194.058945 0.503 195.054138 0.217 196.061829 0.236 197.069733 0.173 198.07222 0.118 198.077423 0.074 205.07605 0.142 208.062149 0.218 210.077698 0.113 211.06163 0.109 211.072983 0.316 212.080673 0.234 220.087219 0.056 225.083023 0.227 225.088501 0.121 236.056961 0.602 240.075623 3.531 252.093231 0.107 253.083466 4.193 268.081787 0.256 281.090118 0.171 329.115601 0.189 334.0961 0.159 349.12085 0.628 377.127228 5.615 409.153595 7.779 END IONS BEGIN IONS TITLE=CCMSLIB00010136129 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136129 SCANS=6405 41.901737 0.16 41.903908 0.222 45.459995 0.191 45.462502 0.255 83.028969 2.357 89.038383 0.23 109.03524 0.258 109.044586 100.0 109.052742 1.422 109.057983 1.131 109.061874 0.867 109.067253 0.342 133.063263 0.191 160.074371 0.236 173.516159 0.19 173.522476 0.295 173.524933 0.301 173.528427 0.242 173.531693 0.224 198.07222 0.185 205.07605 0.222 225.083099 0.354 240.075668 1.827 253.08371 2.434 268.081757 0.399 281.090118 0.267 329.115601 0.295 334.0961 0.249 349.120789 0.979 377.127502 8.755 409.153595 12.133 END IONS BEGIN IONS TITLE=CCMSLIB00010136130 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136130 SCANS=6406 83.029007 2.357 89.038383 0.23 109.035248 0.258 109.044685 100.0 109.052269 1.422 109.058167 1.131 109.062019 0.867 109.067253 0.342 133.063263 0.191 160.074371 0.236 173.516159 0.19 173.524933 0.301 173.532394 0.185 198.07222 0.185 205.07605 0.222 225.083221 0.26 240.076218 1.042 253.084183 1.126 268.082458 0.304 377.127991 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010136131 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136131 SCANS=6407 45.459995 1.571 45.462502 2.103 109.044106 2.859 173.531113 1.849 377.127502 8.303 409.153625 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136132 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136132 SCANS=6408 41.901737 0.252 41.903908 0.35 83.028801 0.708 109.035233 0.376 109.044434 100.0 109.053368 1.709 109.057785 1.711 109.061699 1.125 173.522476 0.466 173.528427 0.383 225.083008 0.559 240.075363 2.885 253.083481 3.845 268.081238 0.63 281.090118 0.421 329.115601 0.466 334.0961 0.393 349.120789 1.547 377.127502 13.829 409.153412 1.505 END IONS BEGIN IONS TITLE=CCMSLIB00010136133 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136133 SCANS=6409 83.028999 2.357 89.038383 0.23 109.035248 0.258 109.044678 100.0 109.052261 1.422 109.058167 1.131 109.062019 0.867 109.067253 0.342 133.063263 0.191 160.074371 0.236 173.516159 0.19 173.532394 0.185 198.07222 0.185 205.07605 0.222 225.083221 0.26 240.076218 1.042 253.084137 1.126 268.082458 0.304 377.127991 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010136134 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136134 SCANS=6410 45.459995 1.571 45.462502 2.103 109.044106 2.859 173.531036 1.849 377.127472 8.303 409.153229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136135 PEPMASS=409.153 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=MCE-DRUG NAME=Nelociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136135 SCANS=6411 41.901737 0.252 41.903908 0.35 83.028801 0.708 109.035233 0.376 109.044388 100.0 109.053368 1.709 109.057785 1.711 109.061699 1.125 173.522476 0.466 225.083008 0.559 240.075394 2.885 253.08342 3.845 268.081238 0.63 281.090118 0.421 329.115601 0.466 334.0961 0.393 349.120789 1.547 377.127441 13.829 409.153412 1.505 END IONS BEGIN IONS TITLE=CCMSLIB00010136140 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136140 SCANS=6416 41.038696 0.505 54.033875 0.707 55.017879 9.366 55.054291 2.872 56.049561 0.529 68.049484 3.348 70.06501 46.983002 77.038567 1.278 92.049454 0.392 95.049156 1.828 101.107536 0.953 103.041695 1.754 104.025711 0.373 104.0495 4.084 105.0336 0.467 106.065163 1.674 114.033897 1.667 116.049538 0.579 118.052643 0.867 120.044464 1.338 124.075653 8.662 127.041725 0.781 128.049561 1.861 129.04483 1.694 129.057343 1.049 130.028809 5.547 130.040009 1.05 130.052643 1.025 130.065216 1.155 131.060471 12.264 132.044464 10.229 132.068298 0.571 140.0495 0.904 141.044815 1.072 141.057388 0.455 142.052658 1.144 143.060471 0.527 146.060089 0.621 147.055344 0.477 148.075806 0.451 149.700226 0.374 149.706726 0.779 149.709152 0.504 149.712128 0.33 149.714417 2.885 149.716751 2.929 149.721817 0.851 149.72905 0.564 153.044785 0.531 154.052597 3.457 154.065186 0.407 155.036392 0.409 155.060425 6.095 156.044617 0.464 156.055588 0.576 156.068222 0.805 157.03978 1.716 157.063522 0.9 157.076157 2.271 158.047638 1.857 158.071426 3.541 159.05542 6.098 160.063232 1.58 165.044983 0.63 166.065262 0.516 167.060577 2.049 168.055847 0.52 168.068359 1.558 169.063629 0.689 169.076233 0.722 170.071564 0.881 171.05545 0.967 173.51799 1.516 173.521698 1.216 173.523788 1.847 173.52565 2.564 174.066467 0.919 179.060608 0.455 180.055832 0.58 181.039825 1.32 181.063568 0.477 181.076233 0.571 182.071518 9.312 183.055542 6.67 183.07933 2.781 183.091858 0.562 184.063553 0.589 184.087173 7.166 185.058609 4.658 185.071121 2.781 186.042603 2.143 186.066406 2.675 187.074219 0.41 192.055817 1.456 193.063583 0.872 193.076279 0.614 194.071426 1.393 195.055542 0.842 195.079346 0.563 195.091904 0.991 196.063339 0.744 196.087189 0.854 197.058548 1.179 197.071243 0.958 197.082611 0.431 197.094986 1.105 198.066467 10.489 199.07428 4.175 200.082047 0.847 207.079498 0.504 208.087448 0.728 209.058746 1.75 209.082474 0.623 210.066498 4.236 210.102997 0.541 211.074341 2.383 211.087051 0.705 212.045761 0.41 212.069885 0.484 212.08223 25.461 212.118622 0.829 213.053696 0.509 213.07753 0.907 213.089996 19.218 213.102661 0.752 214.09787 1.089 220.050888 0.655 220.087372 0.841 221.059006 0.534 221.082611 2.638 222.066589 0.637 222.090073 0.867 222.103043 1.118 223.074341 0.641 223.086609 0.528 223.098404 0.538 224.069427 0.772 224.082184 2.743 225.077484 2.161 225.090057 1.086 226.085327 9.325 226.097885 1.661 227.105865 1.579 234.090836 0.354 235.0746 0.62 236.069702 1.325 236.08223 1.722 237.077438 9.939 237.113815 0.791 238.061523 1.226 238.085358 1.842 238.097855 1.073 239.056534 0.394 239.069458 0.615 239.09314 2.365 239.105621 0.458 240.077255 1.489 240.101288 0.464 240.113541 2.31 241.108719 100.0 241.122955 0.473 248.082153 1.772 249.077423 4.603 249.090073 1.145 249.113754 0.819 250.085205 19.282 250.097748 3.163 251.093079 11.051 251.105606 3.11 252.100876 9.644 252.113541 0.575 253.108749 3.102 254.080261 0.835 263.093201 0.686 264.100891 1.633 264.113373 1.162 265.072296 1.549 265.108704 58.438 266.116516 13.801 266.12915 6.733 267.088348 1.155 267.100647 0.423 267.12442 24.344999 268.108429 1.054 269.103607 53.791 277.108704 0.375 277.145233 0.597 278.080627 0.451 278.116516 0.429 278.12912 0.468 279.088165 5.106 279.124512 3.628 280.09613 0.813 280.132477 2.379 281.104431 1.779 291.124664 0.495 293.103943 3.962 293.140503 1.111 294.112152 10.039 294.124176 3.086 295.119507 24.961 295.147675 0.76 295.155884 55.762001 303.124329 0.397 307.119141 1.839 308.126984 1.216 321.134338 0.856 323.150482 42.944 349.165955 3.218 366.191772 1.756 435.251068 2.607 446.219452 1.795 463.2453 22.384001 563.345459 23.011 END IONS BEGIN IONS TITLE=CCMSLIB00010136141 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136141 SCANS=6417 55.017803 5.366 55.054298 4.963 68.049461 6.347 70.064964 100.0 101.107536 2.027 106.065125 2.107 124.07547 10.29 173.51799 3.227 173.526566 5.457 241.108536 6.607 265.108978 2.07 267.088745 2.459 267.124603 3.756 269.103607 51.081001 281.104675 3.787 293.103668 5.718 294.113617 6.29 295.119263 15.54 295.155853 17.357 307.118988 3.914 308.126892 2.588 321.134338 1.821 323.150513 87.666 349.165802 6.85 366.191772 3.738 435.251068 5.549 446.219452 3.821 463.2453 47.643002 563.345459 48.978001 END IONS BEGIN IONS TITLE=CCMSLIB00010136142 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136142 SCANS=6418 70.064873 11.29 124.075432 8.226 173.518265 4.436 269.102753 2.773 295.119934 4.682 323.150604 100.0 349.166077 10.867 366.191772 5.93 435.251068 8.803 446.219452 6.061 463.2453 75.578003 563.345215 18.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010136143 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136143 SCANS=6419 55.017803 5.366 55.054298 4.963 68.049461 6.347 70.065018 100.0 101.107536 2.027 106.065125 2.107 124.0756 10.29 173.517105 2.631 173.52681 5.457 241.108536 6.607 265.108978 2.07 267.088745 2.459 267.124603 3.756 269.103638 51.081001 281.104675 3.787 293.103668 5.718 294.113617 6.29 295.119232 15.54 295.155853 17.357 307.118988 3.914 308.126892 2.588 321.134338 1.821 323.150452 87.666 349.165192 5.986 END IONS BEGIN IONS TITLE=CCMSLIB00010136144 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136144 SCANS=6420 173.518463 6.588 323.14975 4.416 463.2453 37.300999 563.34552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136145 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136145 SCANS=6421 70.064774 49.384998 124.075241 10.818 173.526169 7.278 269.103668 11.89 295.118958 8.379 323.150513 100.0 349.166229 9.511 END IONS BEGIN IONS TITLE=CCMSLIB00010136146 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136146 SCANS=6422 55.017887 5.366 55.054298 4.963 68.049507 6.347 70.065102 100.0 101.107536 2.027 106.065125 2.107 124.075706 10.29 173.52681 5.457 241.10878 6.607 265.108978 2.07 267.088745 2.459 267.124603 3.756 269.103607 51.081001 281.104675 3.787 293.103729 5.718 294.113007 6.29 295.119171 15.54 295.155701 17.357 307.118988 3.914 308.126892 2.588 321.134338 1.821 323.150421 87.666 349.164673 5.986 END IONS BEGIN IONS TITLE=CCMSLIB00010136147 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naquotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 INCHIAUX=QKDCLUARMDUUKN-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136147 SCANS=6423 173.519089 6.588 323.14975 4.416 463.244904 37.300999 563.345337 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136148 PEPMASS=583.147 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=MCE-DRUG NAME=Ivosidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136148 SCANS=6424 42.033894 0.285 46.516689 0.111 51.022961 0.398 52.018223 0.135 53.038589 0.131 54.033878 0.246 56.0495 0.094 63.022911 0.683 64.018181 0.136 66.033813 0.189 67.041634 0.224 75.022911 0.246 76.01815 8.41 77.02597 0.361 77.038521 0.244 78.033791 0.465 79.041634 0.138 80.049446 0.214 90.033821 1.22 92.03688 1.001 92.049477 0.362 95.04911 0.746 96.04438 0.529 97.03212 0.131 102.033798 0.695 103.02906 9.945 103.041649 0.242 104.036896 0.583 104.049454 1.903 105.044716 0.915 114.033821 0.61 115.04171 0.105 116.036903 1.046 116.049561 0.123 117.044739 1.421 118.052582 0.783 119.047775 0.538 120.044418 0.572 120.055588 0.263 121.034515 0.136 121.03965 21.1 129.044739 1.487 130.040039 0.392 130.052551 0.5 131.060425 7.848 132.044434 0.129 132.055679 0.877 134.047455 0.126 135.055344 1.538 140.026047 0.125 141.044785 0.465 142.040131 0.117 142.052612 1.04 143.047852 5.92 144.05571 3.252 147.055359 0.363 148.050537 0.282 149.071014 0.848 149.697128 0.106 149.704681 0.347 149.708878 0.17 149.712555 0.531 149.716003 0.758 149.718445 0.538 149.720383 0.446 149.722458 0.141 149.724899 0.104 149.727371 0.317 149.734924 0.099 149.748306 0.115 151.030075 0.105 156.055649 12.793 157.063522 11.93 158.059174 0.15 158.06131 0.272 158.06424 0.543 158.071335 100.0 158.078918 0.818 158.081238 0.204 158.083374 0.128 158.101639 0.414 159.055389 1.074 160.050583 0.163 172.05069 2.418 173.515457 0.246 173.521957 0.283 173.524185 0.488 173.526871 0.2 173.529144 0.427 173.533752 0.226 186.056305 0.35 186.06636 57.502998 186.076004 0.353 199.066742 0.214 204.077179 0.519 214.01384 0.41 214.061493 52.750999 230.053864 0.275 235.043701 0.792 370.09375 0.513 476.092682 1.315 583.147522 0.837 END IONS BEGIN IONS TITLE=CCMSLIB00010136149 PEPMASS=583.147 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=MCE-DRUG NAME=Ivosidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136149 SCANS=6425 121.039658 0.895 131.060562 1.356 143.047958 0.432 156.056152 0.586 157.063538 2.936 158.071411 100.0 158.101639 0.704 172.050781 0.798 173.515457 0.418 173.523651 0.794 173.529144 0.725 173.533752 0.384 186.066513 65.627998 204.077301 0.882 214.01384 0.697 214.061523 89.632004 230.053864 0.467 235.044006 1.346 370.09375 0.872 476.092682 2.235 583.147522 1.422 END IONS BEGIN IONS TITLE=CCMSLIB00010136150 PEPMASS=583.147 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=MCE-DRUG NAME=Ivosidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136150 SCANS=6426 121.039658 0.895 131.060562 1.356 143.047958 0.432 156.056152 0.586 157.063538 2.936 158.071411 100.0 158.101639 0.704 172.050781 0.798 173.523651 0.794 186.066422 42.584 204.07692 0.503 230.053864 0.467 235.044006 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010136151 PEPMASS=583.147 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=MCE-DRUG NAME=Ivosidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136151 SCANS=6427 173.529144 0.878 186.066452 34.908001 214.013901 0.698 214.061447 100.0 370.093445 0.835 476.092621 2.707 583.147095 1.723 END IONS BEGIN IONS TITLE=CCMSLIB00010136152 PEPMASS=583.147 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=MCE-DRUG NAME=Ivosidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-DHLKQENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136152 SCANS=6428 158.072113 0.597 173.515457 0.467 173.533752 0.428 186.066589 73.219002 204.077515 0.984 214.013779 0.778 214.061584 100.0 370.093994 0.973 476.092743 1.553 583.149475 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010136153 PEPMASS=306.081 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=MCE-DRUG NAME=sertraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136153 SCANS=6429 41.038715 0.047 46.968414 0.086 48.984039 0.274 50.015205 0.072 51.023006 0.441 53.038666 0.035 56.964802 0.07 61.007313 0.037 62.015156 1.386 63.022984 2.177 65.038635 1.535 68.757355 0.089 68.761879 0.083 72.984001 7.939 72.986374 0.065 74.015221 0.045 74.999641 0.378 76.030853 0.054 77.03862 0.304 78.046432 0.241 79.021103 0.089 82.945038 0.459 86.015167 0.087 87.022995 0.334 88.030823 1.532 89.038643 23.194 89.041222 0.336 89.045601 0.039 91.054283 6.262 91.056877 0.106 95.049202 0.651 96.984039 3.005 98.999687 6.663 99.002968 0.083 102.046471 0.489 103.054306 0.109 105.044785 0.098 105.070053 0.048 106.945084 0.21 108.960747 0.159 115.054344 0.664 116.062195 0.111 119.049255 0.05 122.994438 0.063 122.99971 19.552 123.001823 0.267 123.004509 0.166 124.007553 7.914 124.009659 0.077 124.013008 0.064 125.015312 0.331 126.046455 0.216 127.054337 0.497 128.056335 0.043 128.062149 6.486 128.06427 0.105 129.044785 0.057 129.064148 0.065 129.067093 0.04 129.069977 15.314 129.072281 0.083 129.0755 0.068 129.078705 0.229 129.087357 0.127 129.091705 0.106 132.960785 2.909 141.022263 0.092 145.064941 0.571 149.714157 0.149 149.717148 0.138 155.060562 0.317 158.936371 0.197 158.945587 0.599 158.951782 0.399 158.959793 0.069 158.961929 0.089 158.964172 0.117 158.966339 0.194 158.968842 0.504 158.976425 100.0 158.979279 0.821 158.983688 0.57 158.986465 0.227 158.988632 0.153 158.99086 0.106 158.99295 0.061 158.995026 0.034 159.000534 0.661 159.007431 0.722 159.016296 0.268 159.025253 0.183 159.051315 0.057 161.016129 0.036 162.023315 1.101 163.054642 0.049 168.923843 0.061 173.52124 0.034 173.52478 0.086 176.062302 0.088 177.070114 0.04 179.026443 0.063 186.935913 0.08 189.02182 0.098 189.070251 0.052 190.078201 0.173 196.99231 1.096 199.555603 0.106 200.003296 0.055 200.062546 0.117 201.070053 0.075 202.07811 0.437 203.086014 0.198 204.093872 0.254 205.101807 1.045 212.039566 0.238 225.04718 0.361 228.929291 0.155 239.063065 0.119 240.070724 0.373 246.000244 0.113 247.008179 0.048 274.969055 0.323 275.022064 0.074 275.025391 0.059 275.039642 46.639999 275.057281 0.057 275.094452 0.17 275.110779 0.245 306.08197 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010136154 PEPMASS=306.081 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=MCE-DRUG NAME=sertraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136154 SCANS=6430 56.964802 0.07 65.038643 0.084 68.757355 0.089 68.761879 0.083 79.021103 0.089 89.038887 0.186 91.05426 5.109 98.999619 0.304 115.054337 0.578 122.999657 2.839 124.007446 0.57 125.015251 0.331 127.054665 0.084 128.062119 2.89 129.069992 15.314 129.078705 0.229 129.087357 0.127 129.091705 0.106 132.960815 0.295 141.022263 0.092 145.064926 0.458 155.060684 0.254 158.936371 0.197 158.945496 0.599 158.951645 0.399 158.97644 100.0 159.000534 0.661 159.007431 0.722 159.016296 0.268 159.025253 0.183 159.051315 0.057 162.023407 1.101 168.923843 0.061 173.525421 0.072 179.026901 0.063 186.935913 0.08 189.021988 0.098 196.992371 0.73 199.555603 0.106 203.086121 0.128 204.093811 0.212 205.101898 1.045 212.039734 0.238 225.047241 0.361 228.929291 0.155 239.063339 0.109 240.070877 0.275 246.000198 0.113 274.969055 0.323 275.039673 46.639999 275.094452 0.17 275.110779 0.245 306.08197 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010136155 PEPMASS=306.081 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=MCE-DRUG NAME=sertraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136155 SCANS=6431 56.964802 0.07 65.038643 0.084 79.020874 0.077 89.038887 0.186 91.054138 4.088 98.999619 0.304 115.054161 0.578 122.999657 2.839 124.007446 0.57 125.015251 0.331 127.054665 0.084 128.062119 2.89 129.069931 15.314 129.078979 0.229 129.087357 0.127 129.091705 0.106 132.960815 0.295 145.064926 0.458 155.060684 0.254 158.936371 0.197 158.945343 0.599 158.95163 0.399 158.976395 100.0 159.000381 0.661 159.007401 0.722 159.016281 0.268 159.025253 0.183 159.051315 0.057 162.023407 1.101 168.923843 0.061 173.525421 0.072 179.026901 0.063 186.935913 0.08 189.021988 0.098 196.992523 0.351 203.086121 0.128 204.093811 0.212 205.101898 1.045 212.039734 0.238 225.047241 0.361 240.070938 0.275 246.000198 0.113 END IONS BEGIN IONS TITLE=CCMSLIB00010136156 PEPMASS=306.081 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=MCE-DRUG NAME=sertraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136156 SCANS=6432 68.757355 0.19 68.761879 0.178 91.054306 5.923 115.054344 0.517 129.070053 13.809 141.022537 0.173 158.945953 0.208 158.976624 28.33 196.992432 0.824 199.555603 0.227 228.929321 0.333 274.969513 0.693 275.039764 100.0 306.082001 1.393 END IONS BEGIN IONS TITLE=CCMSLIB00010136157 PEPMASS=306.081 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=MCE-DRUG NAME=sertraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 INCHIAUX=VGKDLMBJGBXTGI-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136157 SCANS=6433 79.021294 0.234 91.054337 13.413 115.054504 1.486 129.070053 28.844 129.078415 0.584 141.022018 0.24 158.945679 0.609 158.951706 0.413 158.976517 88.028 159.001099 0.451 159.007538 0.647 159.016373 0.239 196.992264 1.917 228.929245 0.369 239.063339 0.286 240.070709 0.304 274.968475 0.64 275.039581 100.0 275.094452 0.446 275.110779 0.643 306.081818 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010136158 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136158 SCANS=6434 41.038677 0.098 42.033909 0.153 50.015202 1.512 51.020775 0.079 51.022999 48.539001 51.025604 0.1 51.028805 0.031 53.038658 1.351 55.017921 0.138 65.03862 0.475 67.054268 0.799 75.022957 0.081 77.03595 0.119 77.038612 31.441 77.040756 0.556 77.04303 0.057 78.046501 0.061 79.017944 0.101 79.05426 10.201 79.056396 0.166 81.033546 0.079 95.045601 0.067 95.049194 16.899 95.051949 0.251 97.05336 0.037 105.033562 11.007 105.036819 0.132 105.038994 0.045 105.044785 2.575 107.049232 0.254 118.065254 0.11 134.036484 0.045 135.01265 0.093 135.019928 0.251 135.024643 0.042 135.027649 0.035 135.031143 0.068 135.034576 0.124 135.038055 0.598 135.044128 100.0 135.046616 1.507 135.050003 0.781 135.052887 1.051 135.054901 0.109 135.058929 0.061 135.063141 0.488 135.065826 0.049 135.068161 0.449 135.074982 0.156 135.081772 0.094 135.084564 0.03 149.714157 0.098 173.521179 0.102 173.525238 0.095 173.528564 0.083 253.074432 0.074 389.128235 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010136159 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136159 SCANS=6435 51.023029 0.542 53.038559 0.223 67.054176 0.151 77.038521 1.138 79.054108 4.313 95.049065 3.108 105.03344 1.836 105.044724 0.501 107.049171 0.188 135.01265 0.178 135.01976 0.481 135.044037 100.0 135.052887 2.011 135.063141 0.933 135.068161 0.86 135.074982 0.298 135.081772 0.18 149.714157 0.187 173.521179 0.195 173.525238 0.182 173.528564 0.158 253.074432 0.141 389.128235 1.186 END IONS BEGIN IONS TITLE=CCMSLIB00010136160 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136160 SCANS=6436 51.02293 0.62 53.038559 0.255 67.054176 0.173 77.038521 1.302 79.054108 4.934 95.049065 3.556 105.03344 2.101 105.044724 0.574 107.049171 0.215 135.019791 0.55 135.044113 100.0 135.063232 0.891 135.068207 0.857 135.074844 0.282 135.081863 0.183 173.521179 0.223 173.52446 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010136161 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136161 SCANS=6437 135.019775 0.537 135.044067 100.0 135.063156 0.847 135.068207 0.905 135.075211 0.335 135.08168 0.154 173.528625 0.178 253.074432 0.158 389.128479 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010136162 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136162 SCANS=6438 51.023514 0.111 135.01265 0.178 135.019714 0.474 135.043961 100.0 135.052887 2.011 135.063049 0.933 135.068069 0.86 135.074844 0.291 135.081741 0.18 149.714157 0.187 173.526291 0.132 173.528503 0.152 389.126648 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010136163 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136163 SCANS=6439 51.022953 0.62 53.038559 0.255 67.054176 0.173 77.038528 1.302 79.054123 4.934 95.04908 3.556 105.033447 2.101 105.044739 0.574 107.049171 0.215 135.019791 0.55 135.044128 100.0 135.063232 0.891 135.068253 0.857 135.074844 0.282 135.081863 0.183 173.521179 0.223 END IONS BEGIN IONS TITLE=CCMSLIB00010136164 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136164 SCANS=6440 135.019775 0.537 135.044067 100.0 135.063156 0.847 135.068207 0.905 135.075211 0.335 135.08168 0.154 253.074432 0.158 389.128326 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010136165 PEPMASS=389.126 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=MCE-DRUG NAME=fipexide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136165 SCANS=6441 51.023514 0.111 135.01265 0.178 135.019714 0.474 135.043945 100.0 135.052887 2.011 135.063049 0.933 135.068085 0.86 135.074844 0.291 135.081741 0.18 149.714157 0.187 173.528503 0.152 389.126648 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010136166 PEPMASS=487.191 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=MCE-DRUG NAME=Olmutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2scc3)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136166 SCANS=6442 55.017735 23.23 56.049328 9.758 58.064987 55.804001 70.064941 43.118999 71.072815 7.651 72.080582 15.979 95.990273 13.182 97.075775 7.907 99.091499 6.876 110.059753 17.778 116.049561 3.369 117.057144 15.267 118.064629 10.631 119.072792 14.123 122.059662 8.354 126.000832 7.194 129.044769 5.03 131.06044 6.866 132.08075 8.582 142.052689 4.461 144.080963 7.141 145.088486 6.448 146.060303 6.541 149.715042 15.09 149.71785 6.249 164.070526 12.056 173.516068 8.451 173.518295 8.437 173.521423 7.178 173.523621 11.284 173.52626 9.262 173.53067 8.693 173.534256 4.947 194.071503 3.707 211.032806 13.938 238.043915 5.773 239.027756 5.033 242.038727 14.06 256.041748 7.4 265.055359 7.723 266.038666 51.275002 268.054504 16.538 331.067047 7.233 362.10614 6.183 374.10907 7.799 375.11557 8.296 376.124603 7.005 402.104004 8.761 430.13385 9.31 432.173248 7.304 487.190796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136167 PEPMASS=487.191 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=MCE-DRUG NAME=Olmutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2scc3)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136167 SCANS=6443 55.017735 23.23 56.049328 9.758 58.064987 55.804001 70.064941 43.118999 71.072815 7.651 72.080582 15.979 97.075775 7.907 99.091499 6.876 110.059753 17.778 117.057144 15.267 118.064629 10.631 119.072792 14.123 122.059662 8.354 126.000832 7.194 131.06044 6.866 132.08075 8.582 144.080963 7.141 145.088486 6.448 146.060303 6.541 164.070526 12.056 173.516068 8.451 173.518295 8.437 173.53067 8.693 173.534256 4.947 238.043915 5.773 242.038727 14.06 256.041748 7.4 265.056 7.723 266.03894 23.938 268.054535 16.538 331.067047 7.233 362.10614 6.183 374.10907 7.799 375.11557 8.296 376.124603 7.005 402.104004 8.761 430.13385 9.31 432.173248 7.304 487.190796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136168 PEPMASS=487.191 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=MCE-DRUG NAME=Olmutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2scc3)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136168 SCANS=6444 55.017738 41.627998 56.049328 17.487 58.064976 100.0 70.064926 72.744003 71.072815 13.711 72.080566 28.635 110.059753 31.858 117.057144 27.358 118.064629 19.051001 119.072792 25.308001 122.059662 14.971 126.000832 12.891 131.06044 12.304 132.08075 15.38 144.080963 12.797 145.088486 11.555 146.060303 11.722 164.070511 21.605 173.518295 15.12 238.043915 10.346 242.038727 25.195 256.041748 13.261 265.056 13.84 266.038757 42.896 268.054504 29.636 331.067047 12.962 362.10614 11.08 374.10907 13.975 375.115662 12.32 376.124603 12.553 END IONS BEGIN IONS TITLE=CCMSLIB00010136169 PEPMASS=487.191 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=MCE-DRUG NAME=Olmutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2scc3)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136169 SCANS=6445 173.516068 8.451 173.534256 4.947 487.190613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136170 PEPMASS=487.191 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=MCE-DRUG NAME=Olmutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2scc3)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136170 SCANS=6446 55.017727 16.945999 58.065006 83.188004 70.064949 100.0 72.080605 34.897999 97.075775 18.337999 99.091499 15.948 164.070557 17.048 173.53067 20.16 266.039124 54.566002 268.054626 18.122 375.115479 19.240999 402.104004 20.318001 430.13385 21.591999 432.173248 16.940001 487.192383 29.32 END IONS BEGIN IONS TITLE=CCMSLIB00010136171 PEPMASS=614.17 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=MCE-DRUG NAME=Fosifloxuridine nafalbenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 INCHI=InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1 INCHIAUX=BIOWRMNRHMERIO-ZVAHOJSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136171 SCANS=6447 43.017941 2.938 44.049557 1.263 51.022999 7.412 53.038616 11.451 55.017895 5.986 56.049534 0.917 63.022972 0.612 65.038605 6.379 69.033508 5.28 74.015121 0.577 75.022957 0.533 76.030823 0.685 77.038597 6.383 78.046455 4.208 78.994377 0.672 81.033508 100.0 81.038368 1.747 90.055016 1.361 91.05423 41.252998 95.049171 6.893 98.000237 0.755 98.015213 0.713 99.022957 0.487 99.044128 0.515 102.046478 5.496 103.054291 0.696 105.033516 23.695999 105.044792 1.301 106.00528 0.638 113.998672 1.911 115.054298 8.021 117.07003 0.459 124.015862 2.127 126.046509 1.286 127.054329 2.215 128.059402 0.449 128.062149 27.879 129.069962 22.094 131.025146 3.29 139.054382 3.228 140.050156 1.178 140.062164 0.616 141.069962 9.59 142.077835 0.625 143.085617 8.084 144.012344 0.654 145.06488 2.996 149.708969 0.808 149.713974 1.603 149.716431 2.523 149.723633 0.943 150.046417 0.543 151.054459 0.514 152.062195 9.948 153.069962 10.714 155.049225 0.571 155.06044 1.314 155.085617 0.909 156.057068 0.454 157.064941 21.013 157.068848 0.466 163.054428 1.351 164.06221 0.789 165.070114 5.534 166.065399 4.225 167.073181 5.7 169.065201 2.235 171.080688 48.893002 171.097824 0.923 173.015305 2.539 173.521545 1.157 173.524063 2.234 173.526489 1.281 173.530334 1.741 176.062515 0.451 180.081009 1.509 181.088913 1.385 182.09671 28.174 183.080612 1.074 189.010223 0.6 203.025894 0.61 207.020935 1.063 214.063171 4.196 219.021057 2.884 221.036697 3.774 225.091583 5.004 228.093643 0.633 229.062393 6.382 229.101532 0.433 247.112534 2.529 250.062683 0.98 262.063171 28.473 297.125793 0.884 308.06897 14.306 309.068634 0.556 315.138489 2.583 352.110352 2.944 376.094574 1.729 377.094177 1.398 398.115753 1.691 420.137329 2.588 466.141235 2.265 END IONS BEGIN IONS TITLE=CCMSLIB00010136172 PEPMASS=614.17 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=MCE-DRUG NAME=Fosifloxuridine nafalbenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 INCHI=InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1 INCHIAUX=BIOWRMNRHMERIO-ZVAHOJSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136172 SCANS=6448 53.038601 11.451 55.017857 1.099 65.038544 1.888 69.033424 1.662 81.033501 100.0 81.038368 1.747 90.055016 1.361 91.054207 41.252998 105.03344 5.752 128.062134 3.66 129.069946 6.439 131.024872 1.622 140.050613 1.178 141.069717 1.067 143.085678 1.869 145.064377 0.982 153.069946 2.595 157.064987 19.799 165.070114 5.291 167.073044 1.196 169.065262 2.235 171.080811 37.818001 171.097824 0.923 173.530334 1.741 173.532135 1.282 182.096741 21.27 214.063171 4.196 219.021057 2.884 221.036819 3.034 225.091583 5.004 229.062424 6.382 247.112534 2.529 250.062683 0.98 262.063293 28.473 297.125793 0.884 308.06897 14.306 315.138489 2.583 352.110352 2.944 376.094574 1.729 377.094177 1.398 398.115753 1.691 420.137329 2.588 466.141235 2.265 END IONS BEGIN IONS TITLE=CCMSLIB00010136173 PEPMASS=614.17 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=MCE-DRUG NAME=Fosifloxuridine nafalbenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 INCHI=InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1 INCHIAUX=BIOWRMNRHMERIO-ZVAHOJSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136173 SCANS=6449 53.038601 11.451 55.017857 1.099 65.038544 1.888 69.033424 1.662 81.033478 100.0 81.038322 1.747 91.054192 41.252998 105.03344 5.752 128.062134 3.66 129.069946 6.439 131.024872 1.622 140.050613 1.178 141.069717 1.067 143.085678 1.869 145.064377 0.982 153.069855 2.595 157.064957 19.799 165.070114 5.291 167.073044 1.196 169.065262 2.235 171.080811 3.752 173.529938 1.741 182.096741 21.27 219.021164 2.884 221.036819 3.034 247.112503 0.936 262.063538 3.473 END IONS BEGIN IONS TITLE=CCMSLIB00010136174 PEPMASS=614.17 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=MCE-DRUG NAME=Fosifloxuridine nafalbenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 INCHI=InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1 INCHIAUX=BIOWRMNRHMERIO-ZVAHOJSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136174 SCANS=6450 81.033554 100.0 90.055016 3.093 91.054298 15.709 157.065048 12.72 171.080765 85.917 173.532135 2.914 214.063065 9.533 219.020798 4.168 225.091644 11.369 229.062317 14.498 247.112793 3.022 250.061661 2.073 262.06308 40.362 297.125793 2.008 308.068817 32.500999 315.138855 5.868 352.109192 4.781 376.094574 3.927 377.094055 3.175 398.115753 3.841 420.136841 5.88 466.141235 5.145 END IONS BEGIN IONS TITLE=CCMSLIB00010136175 PEPMASS=614.17 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=MCE-DRUG NAME=Fosifloxuridine nafalbenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 INCHI=InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1 INCHIAUX=BIOWRMNRHMERIO-ZVAHOJSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136175 SCANS=6451 81.033501 100.0 81.038429 1.805 91.054222 14.873 153.070221 1.37 157.064987 15.998 171.080856 50.445 171.097824 1.377 173.530838 1.976 214.063324 4.401 219.021133 3.854 225.091461 3.934 229.062576 6.521 247.112396 3.772 250.063629 1.462 262.063385 42.460999 308.069275 9.955 315.137848 2.229 352.111176 4.391 377.09433 1.722 420.138306 2.007 END IONS BEGIN IONS TITLE=CCMSLIB00010136176 PEPMASS=266.071 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=MCE-DRUG NAME=4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 INCHI=InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) INCHIAUX=FVFVVRPJERUECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136176 SCANS=6452 43.029144 0.19 45.044754 33.709 45.047047 0.721 50.015129 10.38 51.022949 0.668 53.038651 0.31 55.017902 0.24 61.007259 1.448 62.015068 0.482 63.022896 3.199 64.018135 1.129 65.038544 8.562 67.029037 0.293 74.015076 0.186 75.022903 5.161 76.030708 11.195 77.038544 0.448 78.03373 0.535 79.0177 1.121 80.025497 1.036 80.0495 0.312 81.03347 0.476 83.047829 0.172 86.014999 0.295 87.022865 1.954 88.018105 4.406 90.03373 0.946 90.046371 0.18 92.049408 0.955 93.057243 0.34 94.04129 0.278 95.049088 1.112 102.033768 0.344 104.049416 1.419 105.033501 0.292 105.044662 0.23 107.012825 0.168 108.044304 0.878 109.028381 0.485 114.033768 24.159 114.035965 0.21 115.041641 0.566 117.057205 0.264 118.052544 0.165 119.060341 0.69 120.044418 0.25 121.039597 0.196 129.044693 0.619 130.040054 0.229 131.060318 7.685 132.044342 2.472 132.068176 0.412 138.984863 0.611 141.044724 32.022999 141.047272 0.215 141.054871 0.388 142.052536 3.816 143.060318 0.226 149.713303 0.505 149.716461 0.551 149.719528 0.396 157.039688 6.294 157.063507 0.161 158.071274 7.648 159.055313 3.852 159.079117 0.501 168.055634 0.399 173.51564 0.299 173.51976 0.421 173.523727 0.512 173.526581 0.191 174.042557 0.539 185.082352 15.87 186.09024 10.159 187.097702 0.248 198.033554 0.379 201.077286 2.073 205.007034 7.715 218.080597 0.658 222.033615 19.410999 223.017639 0.802 266.004669 0.604 266.07077 100.0 266.122925 0.668 266.137756 0.584 END IONS BEGIN IONS TITLE=CCMSLIB00010136177 PEPMASS=266.071 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=MCE-DRUG NAME=4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 INCHI=InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) INCHIAUX=FVFVVRPJERUECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136177 SCANS=6453 45.04475 33.709 45.047047 0.721 65.038361 1.241 75.022804 0.421 76.030777 0.508 78.033653 0.535 79.017654 1.121 80.025398 1.036 90.033592 0.946 104.049606 0.417 108.044235 0.878 114.03376 10.851 131.060455 0.999 132.044327 1.476 141.044739 32.022999 141.054871 0.388 142.052551 2.625 149.713623 0.505 149.719803 0.396 157.039719 6.294 158.071442 2.612 159.055252 3.852 173.51564 0.299 173.51976 0.421 185.082443 6.949 186.090469 5.957 198.033554 0.379 201.077286 2.073 205.007156 6.263 218.080597 0.658 222.033722 19.410999 223.0177 0.332 266.004669 0.604 266.07077 100.0 266.122925 0.668 266.137756 0.584 END IONS BEGIN IONS TITLE=CCMSLIB00010136178 PEPMASS=266.071 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=MCE-DRUG NAME=4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 INCHI=InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) INCHIAUX=FVFVVRPJERUECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136178 SCANS=6454 45.044563 1.998 149.719803 0.396 173.51976 0.421 185.08194 0.848 186.090744 0.618 201.076172 0.421 222.0336 0.733 266.004669 0.604 266.070679 100.0 266.122925 0.668 266.137756 0.584 END IONS BEGIN IONS TITLE=CCMSLIB00010136179 PEPMASS=266.071 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=MCE-DRUG NAME=4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 INCHI=InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) INCHIAUX=FVFVVRPJERUECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136179 SCANS=6455 45.044636 85.786003 45.047047 2.25 45.048183 1.705 65.038361 3.876 75.022804 1.315 76.030777 1.585 78.033653 1.67 79.017654 3.502 80.025398 3.234 90.033592 2.955 104.049606 1.302 108.044235 2.741 114.033714 33.883999 131.060455 3.121 132.044327 4.61 141.044617 100.0 141.054871 1.21 142.052475 8.197 149.713623 1.575 157.039658 19.655001 158.071198 7.61 159.055252 12.028 185.082291 17.858999 186.090256 12.734 201.076782 1.724 205.006989 11.38 218.080597 2.055 222.03363 18.750999 223.0177 1.036 266.070648 1.644 END IONS BEGIN IONS TITLE=CCMSLIB00010136180 PEPMASS=266.071 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=MCE-DRUG NAME=4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1 INCHI=InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) INCHIAUX=FVFVVRPJERUECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136180 SCANS=6456 45.044857 100.0 114.034103 4.224 141.044968 48.582001 142.053192 0.997 157.039886 6.531 158.071671 7.75 159.055206 1.529 173.51564 0.888 185.082642 20.613001 186.090576 17.671 198.033554 1.125 201.077637 6.15 205.007263 18.577999 222.033752 57.583 266.071228 53.299 END IONS BEGIN IONS TITLE=CCMSLIB00010136181 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=U3H7GRQ1AT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1 INCHIAUX=MTQZSJFDXWEENV-XRXFAXGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136181 SCANS=6457 79.054207 8.412 80.049492 8.529 81.069695 13.927 93.05735 10.75 94.065086 10.372 98.096123 22.591999 106.065056 10.094 121.075989 13.978 122.083839 9.958 123.067863 6.395 124.111725 19.250999 138.102753 17.684999 141.138779 24.618 149.703217 8.61 149.710892 15.265 149.714752 23.825001 149.717911 15.419 149.723068 17.349001 149.725739 10.972 173.517975 18.372999 173.520111 18.757999 173.523941 20.318001 173.526825 7.082 184.112259 10.966 218.165466 100.0 221.201813 17.410999 261.207336 15.951 358.297333 59.986 END IONS BEGIN IONS TITLE=CCMSLIB00010136182 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=U3H7GRQ1AT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1 INCHIAUX=MTQZSJFDXWEENV-XRXFAXGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136182 SCANS=6458 81.069695 23.218 98.096123 37.662998 124.111725 32.092999 138.102829 29.481001 141.138779 41.040001 149.723068 28.922001 173.517975 30.628 173.520111 31.27 173.524368 31.827 218.165436 60.747002 221.201813 29.025 261.207336 26.591999 358.297333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136183 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=U3H7GRQ1AT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1 INCHIAUX=MTQZSJFDXWEENV-XRXFAXGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136183 SCANS=6459 81.069695 61.645 98.096184 100.0 124.111832 78.639 173.520111 83.026001 218.165741 62.645 END IONS BEGIN IONS TITLE=CCMSLIB00010136184 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=U3H7GRQ1AT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1 INCHIAUX=MTQZSJFDXWEENV-XRXFAXGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136184 SCANS=6460 149.723068 28.922001 173.524368 31.827 358.297333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136185 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=U3H7GRQ1AT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1 INCHIAUX=MTQZSJFDXWEENV-XRXFAXGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136185 SCANS=6461 98.096062 60.125 124.111626 52.830002 138.102829 48.532001 141.138779 67.558998 173.517975 50.419998 218.165314 100.0 221.201813 47.780998 261.207336 43.775002 END IONS BEGIN IONS TITLE=CCMSLIB00010136186 PEPMASS=393.145 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=MCE-DRUG NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 INCHIAUX=FJHBVJOVLFPMQE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136186 SCANS=6462 43.681316 1.341 43.683655 2.161 57.033424 10.176 102.04631 0.605 115.054123 6.888 116.049347 0.785 139.054077 0.926 140.049469 0.944 141.057236 1.337 142.064957 1.471 144.044266 0.615 149.698715 0.662 149.705582 0.962 149.709625 1.666 149.71225 1.667 149.713806 2.785 149.716827 4.131 149.719543 1.891 149.72168 1.009 149.724777 0.617 149.731949 0.661 152.049347 0.68 152.06189 0.887 156.080719 0.712 163.05426 0.795 164.061966 0.588 165.069839 1.843 166.06517 1.742 167.073029 1.303 168.068329 1.484 168.080811 0.79 169.064804 1.311 169.075989 3.456 170.060059 3.139 173.522598 2.348 173.524994 2.805 173.529007 1.691 177.057373 1.172 178.065109 1.895 179.06041 0.918 183.067886 1.194 184.063217 0.708 184.075714 2.76 185.070969 0.657 187.054291 0.946 188.049469 1.783 189.057343 1.192 189.06958 0.748 190.065063 3.735 191.072861 6.777 192.0681 1.7 192.080612 1.813 193.076065 1.127 195.09166 5.12 197.070862 21.209 198.07872 3.122 200.062027 0.612 201.05722 1.668 202.065155 1.71 203.06041 1.063 203.072983 1.242 204.08078 2.584 205.07608 5.177 206.083893 2.948 207.067947 0.758 207.091568 0.966 209.071243 0.75 209.08371 0.755 210.078857 0.797 211.086807 8.12 212.049728 0.801 212.094574 34.907001 213.057404 0.973 213.102463 6.305 214.052704 0.655 214.065262 1.613 215.060471 0.844 215.073044 1.981 216.068329 3.969 216.080856 2.249 217.076126 3.794 217.08873 1.654 218.083954 5.589 219.067978 0.692 219.091751 5.134 220.075745 6.887 220.099579 1.632 221.070908 1.774 221.08345 1.378 221.107391 1.313 222.078812 0.901 222.09137 1.425 225.102356 8.125 226.109726 1.546 229.075958 0.704 231.091812 1.143 233.071014 1.069 233.083405 0.907 234.078857 12.903 234.091263 2.281 235.086655 7.443 235.099152 1.789 236.094421 1.373 237.102097 0.64 242.08371 0.786 245.106995 0.667 247.086594 6.519 248.094406 10.72 248.106827 1.787 249.102264 28.877001 250.110565 5.394 250.122498 2.774 251.11882 1.369 259.086365 0.884 261.102112 1.036 263.08139 2.625 263.117981 13.928 264.089203 2.616 264.092865 1.869 264.125824 25.223 265.133606 14.66 271.086456 1.212 272.094574 1.16 273.102509 1.236 276.088715 0.614 277.097504 6.201 278.105225 5.157 279.113953 1.691 291.113251 7.333 292.12088 10.448 293.128601 35.132 293.164703 2.45 303.151367 2.049 305.12854 1.431 305.165741 1.609 306.137604 1.591 319.108154 2.058 321.160004 8.534 333.124359 1.662 334.131866 4.239 347.136841 1.435 349.154358 84.440002 393.144623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136187 PEPMASS=393.145 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=MCE-DRUG NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 INCHIAUX=FJHBVJOVLFPMQE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136187 SCANS=6463 43.681316 1.341 43.683655 2.161 57.033424 10.176 173.52536 2.805 173.529007 1.691 195.091766 4.845 197.070786 10.611 211.086945 5.746 212.094681 30.781 213.102783 3.388 225.102417 8.125 226.109726 1.546 235.087097 4.447 248.106812 1.787 249.102631 25.9 250.112213 5.394 251.11882 1.369 263.118317 13.928 264.092865 1.869 264.126038 25.223 265.133789 13.476 277.098083 6.201 278.10553 5.157 279.113953 1.691 291.113708 7.333 292.121155 10.448 293.129059 20.198999 293.164246 1.858 303.151367 2.049 305.12854 1.431 305.165741 1.609 306.137604 1.591 319.108154 2.058 321.160004 8.534 333.124359 1.662 334.131866 4.239 347.136841 1.435 349.154358 84.440002 393.144623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136188 PEPMASS=393.145 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=MCE-DRUG NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 INCHIAUX=FJHBVJOVLFPMQE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136188 SCANS=6464 57.033344 33.057999 173.52536 9.112 195.091766 15.741 197.070938 34.473999 211.086945 18.667 212.094742 100.0 213.102707 11.007 225.10257 26.398001 226.109726 5.023 235.087097 14.446 248.106812 5.807 249.102661 84.141998 250.112213 17.524 251.11882 4.449 263.118286 45.25 264.092865 6.072 264.126251 81.944 265.133881 43.782001 277.098083 20.146999 278.10553 16.754999 279.113953 5.492 291.11377 23.822001 292.121521 21.545 293.129333 65.621002 293.164246 6.038 303.151367 6.658 305.12854 4.649 306.137604 5.167 319.108154 6.686 321.160797 16.385 333.124359 5.398 334.132233 13.773 349.155365 37.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010136189 PEPMASS=393.145 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=MCE-DRUG NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 INCHIAUX=FJHBVJOVLFPMQE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136189 SCANS=6465 43.681316 1.341 43.683655 2.161 349.154175 11.065 393.144653 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136190 PEPMASS=393.145 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=MCE-DRUG NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 INCHIAUX=FJHBVJOVLFPMQE-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136190 SCANS=6466 57.033581 6.021 173.529007 2.003 197.069672 1.693 212.094589 21.014 213.102905 2.21 225.102081 4.197 249.102295 3.613 263.118622 2.19 264.125732 21.271999 265.133636 7.329 291.113464 2.349 292.120911 12.373 293.128784 22.754999 305.165741 1.905 321.159546 10.107 334.131317 3.546 347.136841 1.699 349.154236 100.0 393.144135 7.947 END IONS BEGIN IONS TITLE=CCMSLIB00010136191 PEPMASS=398.142 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=MCE-DRUG NAME=GSK3145095 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 INCHIAUX=ATQAGKAMBISZQM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136191 SCANS=6467 42.015602 0.217 42.033867 0.256 50.015141 0.184 50.773285 0.121 51.004074 0.335 51.0191 0.129 51.022949 0.882 52.018169 22.197001 55.029072 0.321 57.013512 0.922 62.015083 0.25 63.0229 0.286 65.038513 2.157 69.00827 10.891 75.004013 0.347 75.022873 3.883 76.030716 0.329 77.019714 0.161 77.038528 0.396 78.033791 0.288 79.028984 0.141 80.013008 1.892 81.013428 0.53 82.039948 0.122 89.038475 0.154 91.054138 32.535 91.056702 0.462 95.049065 1.22 96.044342 0.833 99.004051 0.192 100.011894 0.337 100.018051 0.17 100.050461 0.669 101.019722 1.062 101.038506 1.071 102.027534 0.176 103.054115 0.556 104.049431 0.26 105.013435 0.146 105.033401 0.317 105.044655 0.2 106.021294 0.248 107.029137 1.718 110.040039 0.131 111.024002 0.158 113.039635 0.476 114.027489 0.195 115.035301 0.201 116.049393 0.527 117.05722 0.326 118.052483 0.356 118.065025 0.838 119.049088 4.52 120.024452 0.14 120.036858 0.119 121.042198 0.126 121.044754 9.145 121.046982 0.114 122.039986 0.41 123.035217 0.295 125.019699 5.159 126.027496 4.82 127.035347 6.171 128.049408 2.992 129.038452 0.4 129.044647 5.165 130.065186 0.117 131.029968 0.477 132.024384 0.344 133.032196 0.694 134.039917 0.327 138.034958 0.281 140.030579 1.557 141.025803 1.175 141.051071 5.173 142.04631 0.484 146.039993 0.276 146.059998 0.536 147.047958 0.263 148.030472 0.97 148.055679 26.819 148.062546 0.176 149.708862 0.234 149.711075 0.399 149.714371 0.506 149.717133 0.597 149.719284 0.166 149.721344 0.168 149.726028 0.35 151.03537 2.521 151.04274 0.122 152.03064 0.191 152.050522 0.16 153.038406 17.691999 153.041306 0.188 153.050903 0.148 154.046234 10.124 158.01738 0.156 158.039978 0.21 158.071198 0.341 160.087128 0.455 164.050476 0.164 166.046432 1.916 167.054092 0.63 168.027542 0.669 168.044632 0.312 168.049988 0.606 168.053482 0.607 168.061996 100.0 168.070374 0.721 168.075195 0.141 173.520233 0.366 173.523346 0.393 173.525833 0.387 178.046661 0.961 185.082275 1.195 186.066681 0.242 196.057037 3.885 203.070465 0.296 203.081573 0.263 203.083923 0.216 203.092819 39.553001 203.101761 0.127 203.103973 0.238 204.065598 0.352 204.067841 0.329 204.076874 58.735001 204.085693 0.23 204.088242 0.393 352.136688 3.933 380.131836 1.374 398.142517 8.602 END IONS BEGIN IONS TITLE=CCMSLIB00010136192 PEPMASS=398.142 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=MCE-DRUG NAME=GSK3145095 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 INCHIAUX=ATQAGKAMBISZQM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136192 SCANS=6468 52.018276 1.947 69.008476 0.91 80.013138 0.503 91.054337 2.238 100.050621 0.596 121.044945 1.682 127.035423 0.772 141.051453 1.628 148.055923 12.41 149.711304 0.775 149.726456 0.68 151.035599 1.502 153.038681 3.67 154.046341 11.554 160.08728 0.884 166.046936 0.714 168.027542 1.3 168.044632 0.607 168.049454 1.177 168.062103 100.0 173.520233 0.712 173.522964 0.764 173.525513 0.707 178.046661 1.866 185.082352 2.321 186.066895 0.466 196.057037 7.548 203.070465 0.576 203.092926 62.402 204.077103 58.661999 352.136749 7.642 380.131836 2.669 398.142517 16.711 END IONS BEGIN IONS TITLE=CCMSLIB00010136193 PEPMASS=398.142 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=MCE-DRUG NAME=GSK3145095 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 INCHIAUX=ATQAGKAMBISZQM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136193 SCANS=6469 52.018276 1.947 69.008476 0.91 80.013138 0.503 91.054337 2.238 100.050621 0.596 121.044945 1.682 127.035423 0.772 141.051453 1.628 148.055923 12.41 151.035599 1.502 153.038681 3.67 154.046417 11.554 160.087524 0.876 166.046936 0.714 168.027542 1.3 168.044632 0.607 168.049454 1.177 168.062195 100.0 173.522964 0.764 178.046661 1.866 185.08252 2.321 186.066895 0.466 196.057236 3.075 203.093155 3.994 204.077133 58.661999 END IONS BEGIN IONS TITLE=CCMSLIB00010136194 PEPMASS=398.142 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=MCE-DRUG NAME=GSK3145095 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 INCHIAUX=ATQAGKAMBISZQM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136194 SCANS=6470 154.046234 9.47 160.087051 1.074 168.062012 100.0 173.525513 0.859 185.081955 1.952 196.056976 9.173 203.092896 75.834999 204.076889 10.872 352.136688 9.287 380.131348 1.382 398.142303 3.577 END IONS BEGIN IONS TITLE=CCMSLIB00010136195 PEPMASS=398.142 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=MCE-DRUG NAME=GSK3145095 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 INCHIAUX=ATQAGKAMBISZQM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136195 SCANS=6471 149.711304 2.198 149.726456 1.928 154.046341 4.536 168.062042 100.0 173.520233 2.018 185.082825 1.297 196.056931 4.421 203.070465 1.633 203.092957 97.682999 204.077362 2.839 352.136871 9.79 380.13205 7.565 398.142548 47.369999 END IONS BEGIN IONS TITLE=CCMSLIB00010136196 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136196 SCANS=6472 40.264961 0.22 41.038677 0.146 42.033993 0.097 50.015175 0.132 51.023022 0.915 53.002277 0.068 53.038696 0.686 54.01009 0.078 55.01786 7.644 61.010593 0.151 62.015163 0.963 63.022968 20.388 63.025452 0.088 65.038635 13.338 65.040627 0.125 66.046539 0.052 68.99707 6.344 74.01516 0.427 75.022972 2.132 77.03862 1.429 78.046532 0.755 79.054253 5.956 81.033646 0.079 86.015129 0.357 87.022987 1.524 88.030815 0.306 89.036263 0.165 89.038643 25.138 89.041122 0.297 90.046562 0.234 91.051048 0.064 91.054245 9.976 91.056831 0.132 93.069878 1.109 95.045914 0.047 95.049255 7.322 102.04657 0.176 103.054298 3.222 104.062111 1.222 105.033607 0.142 105.044884 1.037 105.069916 8.526 107.049286 0.213 113.038666 0.27 114.046555 0.455 115.040161 0.055 115.044823 0.108 115.047752 0.321 115.050385 0.816 115.054291 100.0 115.057755 1.148 115.061195 0.743 115.065849 0.097 115.068832 0.549 115.07312 0.401 115.078468 0.172 116.062157 0.543 117.070015 0.376 118.041656 0.072 118.065445 0.045 119.049225 3.99 130.065445 0.043 131.049271 0.083 132.057281 0.201 133.064896 5.905 143.049286 0.172 144.057129 0.095 149.715271 0.168 149.717926 0.085 150.95134 0.2 160.052002 0.129 160.952087 0.06 161.028229 0.468 161.036346 0.07 161.040833 0.05 161.049606 0.204 161.052383 0.659 161.059921 91.893997 161.067871 0.535 161.070084 0.19 161.072372 0.16 161.074509 0.06 161.081085 0.056 161.084549 0.419 161.091721 0.57 161.100769 0.242 173.523712 0.114 229.097931 13.939 END IONS BEGIN IONS TITLE=CCMSLIB00010136197 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136197 SCANS=6473 40.263752 0.151 40.264938 0.244 55.017715 4.183 61.010593 0.181 68.996933 5.04 77.038429 0.267 79.054054 1.948 89.038506 0.263 91.054092 6.473 93.069725 0.744 95.048996 0.607 103.054131 1.274 104.061562 0.176 105.069817 6.586 115.054184 62.766998 115.062134 0.887 115.068832 0.655 115.07312 0.478 115.078468 0.205 116.062126 0.217 117.070023 0.169 119.049141 1.806 133.064865 3.9 150.95134 0.238 160.051834 0.154 161.028229 0.559 161.059982 100.0 161.084549 0.5 161.091721 0.68 161.100769 0.288 173.523712 0.136 229.097931 16.632999 END IONS BEGIN IONS TITLE=CCMSLIB00010136198 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136198 SCANS=6474 55.017712 6.664 68.996933 8.029 77.038429 0.425 79.054054 3.104 89.038506 0.418 91.054092 10.312 93.069748 1.185 95.048996 0.967 103.054131 2.03 104.061562 0.281 105.069809 10.493 115.054169 100.0 115.062134 1.413 115.068832 1.043 115.07312 0.762 115.078468 0.327 116.062126 0.346 117.070023 0.27 119.049118 2.877 133.064865 6.214 160.051834 0.245 161.059967 17.535 173.523712 0.216 END IONS BEGIN IONS TITLE=CCMSLIB00010136199 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136199 SCANS=6475 40.263752 0.151 40.265793 0.244 55.017723 0.17 61.010593 0.181 68.996933 0.698 91.054131 0.456 93.069626 0.168 105.069893 0.534 115.05423 6.565 119.049187 0.757 133.064865 0.923 150.951263 0.184 161.028061 0.542 161.059952 100.0 161.084549 0.5 161.091721 0.68 161.100769 0.288 229.098206 1.343 END IONS BEGIN IONS TITLE=CCMSLIB00010136200 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136200 SCANS=6476 40.263844 0.213 40.265903 0.161 115.054848 1.127 119.04921 0.157 133.064865 0.181 150.951401 0.267 161.028397 0.626 161.060028 100.0 229.0979 18.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010136201 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136201 SCANS=6477 55.017719 6.664 68.996941 8.029 77.038429 0.425 79.054062 3.104 89.038506 0.418 91.054108 10.312 93.069748 1.185 95.049019 0.967 103.054169 2.03 104.061562 0.281 105.069832 10.493 115.054184 100.0 115.062134 1.413 115.068832 1.043 115.07312 0.762 115.078468 0.327 116.062126 0.346 117.070023 0.27 119.04911 2.877 133.064896 6.214 160.051834 0.245 161.060013 17.535 173.523712 0.216 END IONS BEGIN IONS TITLE=CCMSLIB00010136202 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136202 SCANS=6478 40.263752 0.151 40.265793 0.244 55.017723 0.17 68.996925 0.698 91.054131 0.456 93.069626 0.168 105.069893 0.534 115.05423 6.565 119.049187 0.757 133.064896 0.923 161.028061 0.542 161.059952 100.0 161.084549 0.5 161.091721 0.68 161.100769 0.288 229.098221 1.343 END IONS BEGIN IONS TITLE=CCMSLIB00010136203 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136203 SCANS=6479 40.263844 0.213 40.265903 0.161 115.054878 1.127 119.04921 0.157 133.064865 0.181 161.028397 0.626 161.060043 100.0 229.0979 18.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010136209 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136209 SCANS=6485 42.033798 4.559 43.685661 1.312 43.688046 2.078 44.049385 1.665 56.049343 4.409 58.06496 22.882999 70.064919 22.194 72.080544 12.037 78.033821 0.939 84.080528 1.532 97.07579 4.728 99.091507 3.936 104.049431 4.078 105.044739 3.144 106.06498 5.085 107.06044 0.661 116.049522 2.047 117.044746 1.934 131.060318 25.882 132.02446 0.667 132.068222 0.5 132.080734 0.503 133.076004 7.646 134.040131 0.676 134.060104 0.908 134.071304 1.396 135.055313 0.648 138.034927 8.325 142.052689 0.714 143.060471 4.391 144.05571 2.297 144.068237 0.692 145.039795 0.492 145.076141 0.616 146.071304 0.654 147.035309 0.51 149.709122 0.679 149.711273 0.923 149.713654 2.192 149.716049 3.508 149.718658 2.396 149.721588 0.716 150.035019 0.828 157.063644 1.058 157.076294 1.852 158.071381 2.43 159.035339 2.792 159.055099 1.152 159.091751 1.461 161.07103 0.616 163.030273 0.499 169.06366 3.697 170.071411 12.53 171.05545 4.69 172.050674 1.98 172.087158 7.13 173.522278 1.437 173.524826 1.946 173.529602 1.401 179.061813 2.724 184.087418 1.111 185.071121 1.501 186.046494 0.908 188.0495 0.512 191.061523 1.223 196.074509 1.016 198.066406 25.773001 200.082123 9.601 204.056992 5.343 205.063477 0.526 213.045532 0.548 226.097504 0.651 236.062256 0.989 243.066437 0.71 254.072678 2.699 259.098297 0.496 260.06958 1.812 261.077393 7.129 262.077515 0.912 263.073059 1.711 266.09729 3.201 269.082703 1.361 271.06192 0.717 279.104767 0.667 280.099854 2.611 280.112335 0.741 281.083832 5.672 287.093384 0.614 289.089264 2.442 290.084137 1.76 291.105408 1.292 293.084045 1.159 294.092194 18.905001 295.098785 3.735 304.10025 0.631 307.099487 13.676 308.052856 1.039 308.094879 28.437 308.106201 1.149 309.113464 1.373 314.104462 2.214 316.100769 2.188 318.116028 1.06 319.099915 1.486 321.111389 1.447 321.115082 0.513 322.110168 4.737 333.103333 2.529 334.110443 48.209 335.118195 6.223 336.125885 90.650002 347.117065 1.151 350.143066 2.083 362.141388 11.242 393.183746 100.0 393.243286 1.178 END IONS BEGIN IONS TITLE=CCMSLIB00010136210 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136210 SCANS=6486 42.033798 4.559 43.685661 1.312 43.688046 2.078 44.049385 1.665 56.049343 4.409 58.06496 22.882999 70.064919 22.194 72.080544 12.037 84.080528 1.532 97.07579 4.728 99.091507 3.936 104.049347 4.078 106.064957 5.085 131.060287 25.882 133.075974 7.646 138.034882 8.325 157.06369 1.058 157.076477 1.852 158.071426 2.43 159.055099 1.152 159.091751 1.461 170.071396 12.53 172.087173 7.13 173.523163 1.668 173.529602 1.401 179.061813 2.724 184.087616 1.111 185.071167 1.501 198.066422 25.773001 200.082123 9.601 204.057251 4.006 266.09729 3.201 280.100433 1.417 281.084198 3.327 289.090179 1.54 291.105408 1.292 293.084045 1.159 294.092194 18.905001 295.098785 3.735 307.099854 10.571 308.052856 1.039 308.095398 28.437 309.112976 1.373 314.105042 2.214 316.101257 2.188 318.116364 1.06 319.099915 1.486 321.111389 1.447 322.110168 4.737 333.103668 2.529 334.110443 48.209 335.118286 6.223 336.125977 90.650002 347.117065 1.151 350.143066 2.083 362.141479 11.242 393.183746 100.0 393.243286 1.178 END IONS BEGIN IONS TITLE=CCMSLIB00010136211 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136211 SCANS=6487 42.033821 13.974 44.049385 5.103 56.049362 13.516 58.064983 70.142998 70.064949 64.936996 72.080589 36.896 97.075813 10.203 99.091835 4.314 104.049347 12.499 106.064957 15.586 131.060303 79.334 133.075989 23.434999 138.034912 25.517 157.06369 3.242 157.076477 5.677 158.071426 7.447 159.055099 3.531 159.091751 4.478 170.071472 38.409 172.087204 21.856001 173.523697 5.112 179.06192 8.35 184.087616 3.405 185.071167 4.6 198.066452 79.0 200.082184 29.429001 204.057251 12.28 266.09729 9.812 280.100433 4.344 281.084198 10.198 289.090179 4.72 291.105408 3.959 293.084045 3.554 294.092316 57.950001 295.099182 10.818 307.100128 29.631001 308.095978 80.023003 309.112976 4.209 314.105042 6.787 316.101257 6.707 318.116364 3.25 319.100586 4.556 321.109863 4.397 322.110504 13.021 333.102814 7.753 334.110962 69.416 335.118561 13.253 336.126495 100.0 347.117065 3.528 362.141693 5.732 END IONS BEGIN IONS TITLE=CCMSLIB00010136212 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136212 SCANS=6488 43.685661 1.312 43.688046 2.078 173.529602 1.401 334.110321 1.542 336.125702 3.782 393.183746 100.0 393.243286 1.178 END IONS BEGIN IONS TITLE=CCMSLIB00010136213 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136213 SCANS=6489 42.033756 2.472 56.049301 2.306 58.06493 21.025999 70.06488 24.483 72.080498 12.489 84.080528 1.69 97.075783 5.216 99.091385 4.342 131.06012 5.129 133.075867 1.441 138.03479 2.086 170.070938 1.95 172.087036 1.679 173.522568 1.671 179.061584 1.341 198.066284 5.812 200.08168 1.414 294.091827 6.989 295.098389 4.12 307.099579 11.661 308.052856 1.146 308.094849 31.370001 319.099182 1.553 321.112885 1.596 322.109863 5.225 333.105164 1.6 334.110229 53.181999 335.118073 6.865 336.125793 100.0 350.143066 2.298 362.141418 12.402 393.183716 13.91 END IONS BEGIN IONS TITLE=CCMSLIB00010136214 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136214 SCANS=6490 42.033806 13.974 44.049385 5.103 56.049374 13.516 58.064987 70.142998 70.064949 64.936996 72.080582 36.896 97.075882 10.203 99.091835 4.314 104.04937 12.499 106.06498 15.586 131.060318 79.334 133.075974 23.434999 138.034897 25.517 157.06369 3.242 157.076477 5.677 158.071426 7.447 159.055099 3.531 159.091751 4.478 170.071457 38.409 172.087204 21.856001 179.06192 8.35 184.087616 3.405 185.071167 4.6 198.066467 79.0 200.082199 29.429001 204.057251 12.28 266.09729 9.812 280.100433 4.344 281.084198 10.198 289.090179 4.72 291.105408 3.959 293.084045 3.554 294.092346 57.950001 295.099182 10.818 307.100311 29.631001 308.095978 80.023003 309.112976 4.209 314.105042 6.787 316.101257 6.707 318.116364 3.25 319.100586 4.556 321.109863 4.397 322.110901 13.021 333.102814 7.753 334.110992 69.416 335.118561 13.253 336.126495 100.0 347.117065 3.528 362.141693 5.732 END IONS BEGIN IONS TITLE=CCMSLIB00010136215 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136215 SCANS=6491 43.685661 1.312 43.688046 2.078 334.110321 1.542 336.12561 3.782 393.183716 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136216 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136216 SCANS=6492 42.033756 2.472 56.049301 2.306 58.06496 21.025999 70.064903 24.483 72.080528 12.489 84.080528 1.69 97.075851 5.216 99.091431 4.342 131.060211 5.129 133.075867 1.441 138.03479 2.086 170.070938 1.95 172.087036 1.679 179.061584 1.341 198.066345 5.812 200.08168 1.414 294.091858 6.989 295.098389 4.12 307.099609 11.661 308.052856 1.146 308.094849 31.370001 319.099182 1.553 321.112885 1.596 322.110046 5.225 333.105164 1.6 334.110229 53.181999 335.118073 6.865 336.125793 100.0 350.143066 2.298 362.141479 12.402 393.183655 13.91 END IONS BEGIN IONS TITLE=CCMSLIB00010136217 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136217 SCANS=6493 55.017872 46.41 56.049244 3.471 58.064911 61.77 68.049507 2.114 93.057228 2.413 106.052551 1.756 107.060402 3.138 108.044441 1.78 112.075584 93.397003 112.078064 1.456 119.060448 1.643 124.075745 6.658 125.07106 1.371 133.07608 1.649 134.047455 2.213 134.071396 2.714 134.083847 5.099 135.055283 22.224001 147.055191 3.341 148.063339 1.622 149.07103 2.997 149.708664 2.982 149.711685 2.659 149.713699 6.647 149.716171 10.208 149.719849 3.055 149.722977 5.363 149.726746 1.208 150.078964 1.322 151.086517 5.217 156.080811 4.991 157.076157 1.759 161.070282 3.132 161.082336 2.538 162.078751 10.173 163.086777 1.839 173.071121 14.507 173.515533 3.389 173.518372 3.48 173.523773 5.207 173.526352 3.982 174.079041 2.615 177.065781 2.744 177.102112 4.813 179.060577 3.0 179.081573 1.816 181.076126 1.918 183.091751 9.971 187.086899 2.44 188.049591 2.194 189.102432 1.769 190.073669 4.059 204.113312 1.842 205.097366 44.889 206.071609 1.293 207.079041 1.183 208.087219 4.846 209.071182 1.527 209.08255 1.707 213.045197 1.655 214.065079 1.542 215.060822 2.07 224.105927 3.539 225.113754 74.531998 226.097809 5.364 275.129486 1.783 299.129791 4.417 313.133667 3.104 314.116089 1.331 314.140167 4.909 315.12439 1.783 318.134979 1.497 326.140045 10.229 327.135529 2.267 328.119812 7.042 328.143219 18.229 329.151276 1.856 331.166626 9.844 332.150513 1.531 341.151337 6.539 342.134949 4.896 342.158569 2.193 343.142578 1.23 343.166779 70.802002 352.155121 2.748 353.153381 4.915 354.171234 3.604 357.146393 3.829 358.16629 13.819 359.161743 20.222 365.15155 5.95 366.137878 2.593 369.186157 2.695 374.18576 8.054 375.193115 2.913 379.167419 17.716 380.14859 2.863 383.161285 3.979 385.17749 5.855 385.186127 2.987 397.177734 18.504 400.200623 2.616 411.192474 7.145 414.180023 3.426 427.188904 3.143 429.133362 2.544 429.204132 92.541 429.272217 2.448 455.220184 2.721 468.24707 2.762 486.262268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136218 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136218 SCANS=6494 55.017471 3.347 56.049107 3.471 58.064835 61.77 112.07534 48.193001 135.055023 6.555 149.708664 2.982 149.717148 4.694 149.722809 5.363 151.086304 5.217 161.070282 3.132 162.078354 4.634 173.515533 3.389 173.518372 3.48 173.524612 4.79 174.079117 2.615 177.065369 2.744 177.101807 4.813 183.091583 6.588 190.073349 3.932 205.09726 22.4 224.105957 3.539 225.113693 48.674 299.129883 2.77 313.134094 3.104 326.139984 6.502 328.120392 4.309 341.151459 6.539 342.134033 2.59 343.167145 70.802002 352.155121 2.748 353.153381 4.915 354.171234 3.604 357.146576 3.829 358.166351 8.971 359.16214 17.363001 365.152344 5.489 366.137878 2.593 369.186157 2.695 374.187195 2.523 379.167816 17.716 380.14859 2.863 383.160797 3.969 385.17749 5.855 385.186127 2.987 397.178101 18.504 400.200623 2.616 411.19162 4.263 427.188904 3.143 429.133362 2.544 429.204285 92.541 429.272217 2.448 455.220184 2.721 468.24707 2.762 486.262268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136219 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136219 SCANS=6495 112.075562 23.724001 149.708664 2.982 149.717148 4.694 149.722809 5.363 173.515228 2.714 429.205322 38.001999 468.24707 2.762 486.262573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136220 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136220 SCANS=6496 55.017471 4.727 56.049107 4.903 58.064831 87.242996 112.075294 34.365002 135.055023 9.258 151.086304 7.369 161.070282 4.423 162.078354 6.544 173.514862 3.899 173.524612 6.765 174.079117 3.694 177.065369 3.876 177.101807 6.798 183.091583 9.305 190.073349 5.553 205.097351 31.638 224.105957 4.999 225.113693 68.746002 299.129883 3.912 313.134094 4.384 326.139984 9.183 328.120392 6.086 341.151459 9.235 342.134033 3.657 343.167145 100.0 352.155121 3.882 353.153381 6.941 354.171234 5.09 357.146576 5.407 358.166351 12.67 359.16214 24.523001 365.152344 7.752 366.137878 3.662 369.186157 3.806 379.167816 25.021 380.14859 4.043 383.160797 5.606 385.17749 8.27 397.178101 26.135 END IONS BEGIN IONS TITLE=CCMSLIB00010136221 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136221 SCANS=6497 58.064857 10.8 112.075249 52.077 173.516342 3.662 173.518372 3.76 205.096786 4.813 374.187195 2.726 385.186127 3.227 400.200623 2.827 411.19162 4.607 427.188904 3.397 429.133362 2.749 429.203857 100.0 429.272217 2.645 455.220184 2.94 486.260864 23.061001 END IONS BEGIN IONS TITLE=CCMSLIB00010136222 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136222 SCANS=6498 112.075554 23.724001 149.717148 4.694 429.205261 38.001999 468.24707 2.762 486.262512 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136223 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136223 SCANS=6499 55.017471 4.727 56.049107 4.903 58.064793 87.242996 112.075256 34.365002 135.055023 9.258 151.086304 7.369 161.070282 4.423 162.078354 6.544 173.514862 3.899 174.079117 3.694 177.065369 3.876 177.101807 6.798 183.091583 9.305 190.073349 5.553 205.097214 31.638 224.105957 4.999 225.113678 68.746002 299.129883 3.912 313.134094 4.384 326.139984 9.183 328.120392 6.086 341.151459 9.235 342.134033 3.657 343.167114 100.0 352.155121 3.882 353.153381 6.941 354.171234 5.09 357.146576 5.407 358.166351 12.67 359.161865 24.523001 365.152344 7.752 366.137878 3.662 369.186157 3.806 379.167938 25.021 380.14859 4.043 383.160797 5.606 385.17749 8.27 397.178131 26.135 END IONS BEGIN IONS TITLE=CCMSLIB00010136224 PEPMASS=486.261 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=MCE-DRUG NAME=AZ7550 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC INCHI=InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32) INCHIAUX=ZROCWKZRGJYPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136224 SCANS=6500 58.064819 10.8 112.07518 52.077 173.518372 3.76 205.096786 4.813 374.187195 2.726 385.186127 3.227 400.200623 2.827 411.19162 4.607 427.188904 3.397 429.133362 2.749 429.203522 100.0 429.272217 2.645 455.220184 2.94 486.260437 23.061001 END IONS BEGIN IONS TITLE=CCMSLIB00010136225 PEPMASS=683.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PC945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 INCHI=InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1 INCHIAUX=OSAMZQJKSCAOHA-CWRQMEKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136225 SCANS=6501 56.049347 6.347 70.039787 8.303 77.038689 2.14 91.054054 6.39 93.06974 3.288 95.048965 6.452 104.049324 7.644 105.033302 18.846001 105.057213 3.541 105.069824 2.347 106.064751 3.284 110.039848 1.953 117.05722 3.379 118.04081 3.472 118.065079 6.241 119.072838 12.589 120.080658 13.469 121.064674 4.742 127.035233 100.0 131.072784 2.728 132.044327 3.693 132.080688 60.813999 133.088272 2.145 134.060211 2.42 134.09642 13.113 135.067688 4.958 136.075577 7.411 141.014587 8.731 141.051117 1.992 144.081207 2.321 146.059967 12.542 146.096497 5.452 147.068054 3.508 147.091721 2.26 148.075607 7.909 149.083603 4.014 149.712921 0.951 149.716522 12.046 150.091171 3.113 153.050873 5.634 158.096436 4.001 159.080002 2.199 159.09201 4.883 160.075623 15.518 160.099487 4.973 160.112305 2.739 161.083542 4.787 162.091293 22.222 163.099411 2.319 164.04306 5.259 171.066635 2.915 172.075165 2.599 172.111923 2.512 173.083191 8.688 173.515869 3.898 173.521194 2.106 173.525116 6.102 173.533722 2.84 174.091583 5.714 175.099899 2.321 176.070755 2.874 176.107559 3.236 179.06694 10.221 181.082733 7.039 186.091629 6.03 187.09848 9.033 188.107239 10.599 195.062119 5.835 198.092163 2.529 199.098648 5.941 200.107361 5.793 201.114151 2.589 202.122604 3.427 209.078125 11.78 210.091217 3.154 211.099457 2.849 213.114502 3.617 224.107697 8.862 266.14209 21.624001 267.149841 3.91 278.111053 4.132 295.145477 8.81 298.132904 2.546 312.149628 2.24 335.174774 1.996 503.213623 2.424 572.249207 20.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010136226 PEPMASS=683.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PC945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 INCHI=InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1 INCHIAUX=OSAMZQJKSCAOHA-CWRQMEKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136226 SCANS=6502 56.049347 6.347 70.039787 8.303 77.038689 2.14 91.054054 6.39 93.06974 3.288 95.048965 6.452 104.049324 7.644 105.033302 18.846001 105.057213 3.541 105.069824 2.347 106.064751 3.284 110.039848 1.953 117.05722 3.379 118.04081 3.472 118.065079 6.241 119.072838 12.589 120.080658 13.469 121.064674 4.742 127.035233 100.0 131.072784 2.728 132.044327 3.693 132.080688 60.813999 133.088272 2.145 134.060211 2.42 134.09642 13.113 135.067688 4.958 136.075577 7.411 141.014587 8.731 141.051117 1.992 144.081207 2.321 146.059967 12.542 146.096497 5.452 147.068054 3.508 147.091721 2.26 148.075607 7.909 149.083603 4.014 149.71756 4.588 150.091171 3.113 153.050873 5.634 158.096436 4.001 159.080002 2.199 159.09201 4.883 160.075623 15.518 160.099487 4.973 160.112305 2.739 161.083542 4.787 162.091293 22.222 163.099411 2.319 164.04306 5.259 171.066635 2.915 172.075165 2.599 172.111923 2.512 173.083191 8.688 173.515869 3.898 173.524658 6.102 173.533722 2.84 174.091583 5.714 175.099899 2.321 176.070755 2.874 176.107559 3.236 179.06694 10.221 181.082733 7.039 186.091629 6.03 187.09848 9.033 188.107239 10.599 195.062119 5.835 198.092163 2.529 199.098648 5.941 200.107361 5.793 201.114151 2.589 202.122604 3.427 209.078125 11.78 210.091217 3.154 211.099457 2.849 213.114502 3.617 224.107697 8.862 266.14209 21.624001 267.149841 3.91 278.111053 4.132 295.145477 8.81 298.132904 2.546 312.149628 2.24 335.174774 1.996 503.213623 2.424 572.249207 20.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010136227 PEPMASS=683.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PC945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 INCHI=InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1 INCHIAUX=OSAMZQJKSCAOHA-CWRQMEKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136227 SCANS=6503 56.049347 6.347 70.039787 8.303 77.038689 2.14 91.054054 6.39 93.06974 3.288 95.048965 6.452 104.049324 7.644 105.033302 18.846001 105.057213 3.541 105.069824 2.347 106.064751 3.284 110.039848 1.953 117.05722 3.379 118.04081 3.472 118.065079 6.241 119.072838 12.589 120.080658 13.469 121.064674 4.742 127.035233 100.0 131.072784 2.728 132.044327 3.693 132.080688 60.813999 133.088272 2.145 134.060211 2.42 134.09642 13.113 135.067688 4.958 136.075577 7.411 141.014587 8.731 141.051117 1.992 144.081207 2.321 146.059967 12.542 146.096497 5.452 147.068054 3.508 147.091721 2.26 148.075607 7.909 149.083603 4.014 150.091171 3.113 153.050873 5.634 158.096436 4.001 159.080002 2.199 159.09201 4.883 160.075623 15.518 160.099487 4.973 160.112305 2.739 161.083542 4.787 162.091293 22.222 163.099411 2.319 164.04306 5.259 171.066635 2.915 172.075165 2.599 172.111923 2.512 173.083191 8.688 173.515457 3.008 173.533722 2.84 174.091583 5.714 175.099899 2.321 176.070755 2.874 176.107559 3.236 179.06694 10.221 181.082733 7.039 186.091629 6.03 187.09848 9.033 188.107239 10.599 195.062119 5.835 198.092163 2.529 199.098648 5.941 200.107361 5.793 201.114151 2.589 202.122604 3.427 209.078125 11.78 210.091217 3.154 211.099457 2.849 213.114502 3.617 224.107697 8.862 266.14209 21.624001 267.149841 3.91 278.111053 4.132 295.145477 8.81 298.132904 2.546 312.149628 2.24 335.174774 1.996 END IONS BEGIN IONS TITLE=CCMSLIB00010136228 PEPMASS=683.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PC945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 INCHI=InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1 INCHIAUX=OSAMZQJKSCAOHA-CWRQMEKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136228 SCANS=6504 173.51619 19.188999 278.111084 12.611 503.213623 11.932 572.249451 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136229 PEPMASS=683.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PC945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 INCHI=InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1 INCHIAUX=OSAMZQJKSCAOHA-CWRQMEKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136229 SCANS=6505 149.71756 28.246 173.524658 37.566002 572.248901 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136230 PEPMASS=271.06 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=MCE-DRUG NAME=baicalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136230 SCANS=6506 41.002296 0.621 43.017933 0.367 45.987366 0.5 46.995102 0.76 50.015156 0.498 51.022984 11.323 53.002258 5.061 53.038624 0.91 54.010048 0.249 55.017899 1.786 57.033524 0.868 61.010681 1.676 62.018421 3.071 63.022953 0.441 63.025982 0.482 65.03862 0.314 66.01001 0.439 67.017853 1.092 68.997116 39.874001 68.99929 0.433 71.012733 0.712 74.015106 0.65 75.022957 0.647 76.030762 0.359 77.002213 6.161 77.038574 9.086 79.021034 0.988 85.028381 0.888 89.038612 0.453 91.054306 0.478 95.012779 30.405001 95.016357 0.293 95.049149 10.746 98.015106 0.606 99.02298 0.573 102.04641 0.755 103.054237 27.797001 105.033546 6.333 105.044769 1.722 113.023399 0.519 115.054298 5.245 122.015144 0.526 123.002403 0.299 123.007729 56.955002 123.012947 0.54 123.022942 0.3 124.030823 0.204 126.046463 0.408 128.06218 0.516 129.033646 1.421 139.054291 0.276 141.018387 14.088 141.031387 0.435 141.069962 7.915 149.038651 0.362 149.713638 0.208 149.715698 0.643 150.046509 4.319 151.002792 1.565 151.054459 1.17 153.033661 0.838 155.049286 0.748 164.959869 0.4 169.013321 20.183001 169.065094 2.436 173.523163 0.487 173.525162 0.421 173.529633 0.413 179.049484 2.197 192.955048 1.04 197.060135 1.34 207.044693 0.71 210.965408 1.53 211.039246 0.471 225.055099 2.074 229.050049 1.672 253.050156 3.93 270.991699 0.653 271.060272 100.0 271.115631 0.473 271.129028 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010136231 PEPMASS=271.06 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=MCE-DRUG NAME=baicalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136231 SCANS=6507 45.987366 0.5 46.995102 0.76 55.01791 1.786 61.010681 1.676 62.018421 3.071 63.025982 0.482 68.997124 3.139 71.012749 0.48 77.038864 0.429 79.021034 0.988 95.012794 16.271999 95.049187 1.942 103.054276 16.371 105.033546 6.333 105.044907 0.557 113.023506 0.519 115.054375 1.728 123.00779 54.914001 129.033691 1.421 141.018402 14.088 141.031387 0.435 141.070053 3.291 151.002945 1.565 151.054443 1.17 153.033661 0.838 155.049286 0.748 164.959869 0.4 169.013474 10.183 169.065323 1.447 173.525162 0.421 173.529633 0.413 179.049484 2.197 192.955048 1.04 197.060135 1.34 207.044693 0.71 210.965408 1.53 211.039246 0.471 225.055099 2.074 229.050049 1.672 253.050156 3.93 270.991699 0.653 271.060272 100.0 271.115631 0.473 271.129028 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010136232 PEPMASS=271.06 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=MCE-DRUG NAME=baicalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136232 SCANS=6508 45.987366 0.91 46.995102 1.385 55.01791 3.253 61.010681 3.051 62.018505 5.592 68.997124 5.717 71.012749 0.875 77.038864 0.782 79.021255 1.8 95.012794 29.631001 95.049187 3.536 103.054276 29.812 105.033546 11.532 105.044907 1.015 113.023506 0.946 115.054375 3.146 123.00779 100.0 129.033691 2.588 141.018402 25.655001 141.031387 0.792 141.070053 5.993 151.002945 2.85 151.054443 2.13 153.033661 1.525 155.049286 1.362 169.013474 18.544001 169.065323 2.635 173.525162 0.766 179.049484 4.0 197.060135 2.44 207.044693 1.293 211.039246 0.857 225.055099 3.776 229.050049 3.045 253.050156 7.157 271.060638 18.938 END IONS BEGIN IONS TITLE=CCMSLIB00010136233 PEPMASS=271.06 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=MCE-DRUG NAME=baicalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136233 SCANS=6509 62.018116 0.846 63.025982 0.482 79.020676 0.621 164.959869 0.4 173.529633 0.413 192.955048 1.04 210.965408 1.53 270.991699 0.653 271.060242 100.0 271.115631 0.473 271.129028 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010136234 PEPMASS=271.06 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=MCE-DRUG NAME=baicalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136234 SCANS=6510 45.987366 0.91 46.99509 1.385 55.017933 3.253 61.01067 3.051 62.018524 5.592 68.997147 5.717 71.012749 0.875 77.03891 0.782 79.021324 1.78 95.012802 29.101 95.049164 3.22 103.054276 29.812 105.033546 11.532 113.023506 0.946 115.054329 3.146 123.007774 100.0 129.033615 2.562 141.018402 25.655001 141.031387 0.792 141.070038 5.993 151.002823 2.85 151.054489 2.13 153.033661 1.525 155.049118 1.317 169.013458 18.544001 169.065292 2.635 173.525162 0.766 179.049469 4.0 197.060074 2.44 207.04451 1.293 225.055161 3.776 229.049896 2.786 253.05011 6.96 271.060699 18.938 END IONS BEGIN IONS TITLE=CCMSLIB00010136235 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136235 SCANS=6511 41.038658 3.462 43.029137 5.802 43.05431 5.162 44.049534 1.541 44.979351 1.43 45.044781 1.701 45.987164 3.266 46.994999 6.476 50.015171 10.068 51.022984 4.909 52.01823 1.063 52.030804 2.024 53.026035 0.59 55.054291 0.417 55.934395 6.988 56.049477 0.29 56.942265 2.687 57.044739 0.465 57.069885 10.597 58.040009 0.957 59.930222 0.383 60.055626 3.643 61.010601 5.101 62.01841 30.003 62.022011 0.753 63.022957 1.031 65.038574 8.908 66.046394 5.641 67.041649 0.867 67.054199 0.665 69.069862 1.981 69.950027 0.508 70.039932 1.406 71.085541 1.171 71.929245 1.467 72.055626 0.375 72.937065 3.067 74.015099 1.127 74.952751 0.428 75.010353 0.41 75.022926 5.454 76.018166 4.392 76.030754 26.903999 77.025993 5.338 77.038559 0.873 78.033821 1.331 78.046364 0.939 79.021179 1.432 79.041649 6.003 84.055603 0.518 84.080757 1.333 85.050827 8.403 86.09642 1.286 87.906418 1.057 88.030754 0.553 88.112038 3.401 89.038574 7.326 89.939751 0.609 90.033791 0.414 90.046425 0.838 90.947617 4.6 91.041649 0.505 91.054237 9.462 92.049477 0.384 94.041313 1.218 95.049164 0.611 96.044388 1.051 98.096397 0.301 99.066597 1.17 100.914322 0.284 101.025986 0.369 101.922127 1.226 102.033836 4.433 102.046333 0.304 102.929924 0.672 103.02906 1.408 103.041656 36.632 103.054222 0.282 103.901314 0.695 104.025673 1.001 104.036903 5.484 104.049484 3.034 105.044693 0.388 105.916756 0.701 106.924789 1.058 108.958076 0.915 113.107376 1.209 114.033844 2.897 115.041679 2.28 116.049492 2.47 117.044662 0.269 117.057297 2.25 118.052536 2.019 118.065132 11.528 118.924858 2.271 119.049164 25.357 119.0513 0.449 119.932632 1.383 120.044418 2.085 120.055618 0.413 120.940636 0.697 121.039635 1.754 124.935249 0.842 128.036942 1.627 128.049515 0.804 128.118225 26.021999 129.044754 26.608 129.057312 0.318 130.028793 0.799 130.040024 2.045 130.052582 80.239998 130.054688 1.282 130.058273 0.723 130.065109 0.716 130.133896 36.910999 130.136368 0.388 131.036575 3.691 131.060379 2.293 132.04451 1.058 133.052094 0.628 133.912216 0.297 133.948364 3.563 134.060059 1.884 134.919724 1.017 134.956161 5.109 135.96405 1.426 136.026688 0.307 136.935226 0.944 141.044769 0.518 142.052628 10.388 143.060379 1.363 144.055664 2.46 144.068329 2.226 145.052246 0.552 145.063492 1.065 145.076035 1.428 146.060043 20.318001 146.071289 1.234 146.919647 0.393 148.076004 0.803 149.714325 1.318 149.71637 1.345 150.951202 4.883 151.958969 2.947 152.966873 1.04 154.040024 0.543 154.947052 0.308 155.047821 1.209 155.06041 0.651 155.129166 11.075 156.055695 0.276 156.068207 0.426 157.039734 1.706 157.063293 0.644 158.039764 0.832 158.047546 100.0 158.055069 0.535 159.055389 2.856 160.075638 1.01 161.047516 0.685 161.94342 8.005 164.070679 0.556 168.962036 0.851 169.05101 0.835 170.071289 0.306 171.055618 0.296 171.066666 4.334 172.063278 0.821 172.074509 22.391001 173.071182 88.051003 173.075775 0.284 173.521744 0.742 173.524582 1.097 173.527451 0.706 174.078949 3.095 178.946335 1.298 179.954178 2.504 183.043015 0.752 184.074615 0.363 185.05867 0.517 185.082352 1.623 187.086746 0.773 190.09761 3.174 198.066223 0.617 199.0616 5.888 199.097992 0.681 200.069427 21.686001 200.081955 1.985 201.089767 0.287 213.077316 0.729 214.085068 1.81 215.092972 39.456001 223.944183 25.545 227.092987 0.772 242.152924 2.127 270.147888 4.506 285.171387 22.216 302.198456 35.088001 END IONS BEGIN IONS TITLE=CCMSLIB00010136236 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136236 SCANS=6512 41.038654 4.506 43.029102 11.035 43.054302 3.02 44.979328 3.657 45.987152 8.353 46.994972 16.563999 55.934315 14.015 57.069839 15.656 60.055534 4.049 61.010555 13.047 62.018394 76.744003 62.022011 1.927 69.069878 1.886 70.039894 2.322 71.085625 2.152 71.929199 3.634 72.937004 7.845 79.021118 3.663 85.050797 21.493999 86.096428 2.411 87.906387 2.705 88.112007 4.901 89.939659 1.557 90.947601 11.766 91.054207 2.391 99.066643 2.992 104.049675 2.047 105.916756 1.792 106.924789 2.706 108.958076 2.341 113.10743 3.092 117.057182 2.859 118.065094 8.238 118.924843 5.81 119.049133 7.437 119.932587 3.006 120.940697 1.782 124.935249 2.153 128.11824 13.095 130.052597 11.401 130.133896 22.91 133.051971 1.605 133.948364 9.114 134.059967 2.741 134.919724 2.602 134.956131 13.068 135.96405 3.647 136.935226 2.414 142.052658 14.237 143.060349 1.764 144.068542 1.926 145.075912 3.653 146.06012 17.097 148.076004 2.055 150.951202 12.49 151.958969 7.538 152.966873 2.659 155.129166 28.327999 158.047623 65.741997 159.055466 3.579 160.075546 2.583 161.047714 1.752 161.94342 20.475 168.962036 2.177 172.074722 4.124 173.071228 100.0 173.521713 1.897 173.524551 1.684 173.527451 1.806 174.078949 7.918 178.946335 3.319 179.954178 6.405 190.09761 8.12 200.069336 6.717 215.093185 11.919 223.944183 65.341003 285.171814 18.367001 302.198456 89.748001 END IONS BEGIN IONS TITLE=CCMSLIB00010136237 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136237 SCANS=6513 41.038654 6.854 43.029099 16.785 43.054302 4.594 44.979328 5.563 45.987137 12.706 46.994953 25.195999 55.934307 21.318001 57.069836 23.815001 60.055534 6.159 61.010551 19.846001 62.018375 71.045998 69.069878 2.869 70.039894 3.532 71.085625 3.274 71.929153 5.182 72.937004 11.932 79.021118 5.572 85.050781 18.605 87.906387 4.114 88.112038 5.121 90.947586 17.898001 91.054207 3.637 104.049675 3.114 106.924789 4.116 108.958076 3.56 117.057182 4.35 118.065094 12.531 118.924843 8.837 119.049133 11.312 120.940697 2.711 124.935249 3.275 128.118408 2.652 130.052597 17.341999 130.133881 16.837 133.051971 2.442 133.948059 3.651 134.059967 4.17 134.956131 19.878 136.935226 3.673 142.052658 21.656 143.060349 2.683 144.068542 2.93 145.075912 5.556 146.060089 26.006001 148.076004 3.125 150.951202 18.999001 151.958878 3.017 152.966873 4.045 158.047638 100.0 159.055466 5.444 161.047714 2.665 168.962036 3.312 172.074722 6.273 173.071289 53.533001 173.521713 2.886 174.079147 3.838 200.069336 10.217 215.092484 3.853 END IONS BEGIN IONS TITLE=CCMSLIB00010136238 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136238 SCANS=6514 43.029137 2.125 44.979328 1.49 45.987202 2.577 46.994968 5.096 55.934372 2.302 57.069855 7.6 61.010551 2.87 62.018368 76.744003 62.022011 1.927 71.929153 3.634 85.050812 21.493999 86.096428 2.411 88.111992 4.901 89.939659 1.557 90.947655 2.417 99.066643 2.992 105.916756 1.792 113.10743 3.092 119.932587 3.006 128.118225 13.095 130.133896 22.91 133.948395 9.114 134.919724 2.602 135.96405 3.647 146.060272 6.031 151.958984 7.538 155.129166 28.327999 158.04744 5.289 160.075623 2.583 161.94342 14.374 173.071182 100.0 173.527451 1.806 174.078873 7.918 178.946335 3.319 179.954071 3.98 190.097549 8.12 215.093155 11.919 223.944214 11.813 285.171814 18.367001 302.198242 23.569 END IONS BEGIN IONS TITLE=CCMSLIB00010136239 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136239 SCANS=6515 46.99511 2.4 61.010605 1.477 62.018463 47.021 71.929375 1.972 85.050774 7.366 128.11824 3.588 130.133926 8.79 133.948486 4.083 134.919724 2.147 146.059937 1.333 151.959 5.85 155.12915 25.893 160.075424 1.58 161.943436 22.813999 173.071274 40.842999 173.524551 1.876 179.954254 7.137 190.097687 5.685 215.093582 5.835 223.944168 72.804001 285.171875 12.698 302.198517 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136240 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136240 SCANS=6516 41.038692 6.854 43.029133 16.785 43.054302 4.594 44.979378 3.787 45.987225 8.01 46.995045 16.607 55.934406 13.454 57.069878 23.815001 60.055607 6.159 61.010651 10.775 62.018463 50.553001 69.069878 2.869 70.039894 3.532 71.085625 3.274 71.929237 4.05 72.937096 7.525 79.02121 2.756 85.050819 18.605 87.90657 3.186 88.112045 5.121 90.947685 11.292 91.054207 3.637 104.049675 3.114 106.924782 2.838 117.057182 4.35 118.065094 12.531 118.924736 4.872 119.049164 11.312 128.118408 2.652 130.052612 17.341999 130.133865 16.837 133.051971 2.442 134.059967 4.17 134.956085 11.399 142.052673 21.656 143.060349 2.683 144.068542 2.93 145.075729 5.556 146.060074 26.006001 148.076004 3.125 150.951187 11.441 152.967102 2.835 158.047592 100.0 159.055374 5.444 161.047714 2.665 172.074585 6.273 173.071243 53.533001 174.079147 3.838 200.069168 10.217 215.092484 3.853 END IONS BEGIN IONS TITLE=CCMSLIB00010136241 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136241 SCANS=6517 43.029137 2.125 45.987297 1.863 46.99509 3.16 55.93454 1.697 57.06992 7.6 61.01062 2.376 62.018475 50.778999 71.92926 2.142 85.050858 21.493999 86.096428 2.411 88.11203 4.901 90.947922 1.971 99.066643 2.992 113.10743 3.092 119.932518 2.229 128.118225 13.095 130.133911 22.91 133.948456 6.265 134.919739 2.602 135.964127 2.587 146.060211 6.031 151.959 5.407 155.12915 28.327999 158.04747 5.289 160.075623 2.583 161.943268 9.602 173.071121 100.0 174.078766 7.918 178.946274 2.149 179.953949 2.264 190.097565 8.12 215.092987 11.919 223.944 9.993 285.171295 18.367001 302.197784 23.569 END IONS BEGIN IONS TITLE=CCMSLIB00010136242 PEPMASS=302.198 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=MCE-DRUG NAME=Tegaserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2 INCHI=InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ INCHIAUX=IKBKZGMPCYNSLU-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136242 SCANS=6518 46.995003 1.792 61.010605 1.477 62.01833 27.663 85.050697 7.366 128.11792 3.588 130.133865 8.79 133.948395 3.215 134.919662 1.491 146.059937 1.333 151.959061 3.441 155.12912 25.893 160.075424 1.58 161.943375 14.133 173.071228 40.842999 173.524551 1.876 179.95433 4.22 190.097656 5.685 215.093414 5.835 223.94426 45.080002 285.172211 12.698 302.19873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136243 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136243 SCANS=6519 69.033295 4.506 149.704407 1.908 149.712387 3.554 149.715683 14.887 149.719711 3.713 149.72818 2.362 173.51738 5.018 173.522415 6.846 173.525848 7.341 196.097488 4.374 240.08902 8.149 310.094421 6.159 347.089172 5.322 364.093719 3.131 405.131958 7.057 415.117828 7.912 425.13739 5.244 433.12735 11.856 435.124664 4.882 453.134033 5.892 483.178619 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136244 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136244 SCANS=6520 69.033295 4.506 173.51738 5.018 173.522766 6.846 173.526794 7.108 196.097488 4.374 240.08902 8.149 310.094421 6.159 347.089172 5.322 364.093719 3.131 405.131958 7.057 415.117828 7.912 425.13739 5.244 433.12735 11.856 435.124664 4.882 453.134033 5.892 483.178619 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136245 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136245 SCANS=6521 69.033295 38.006001 173.51738 42.328999 173.522766 57.745998 196.097488 36.891998 240.08902 68.738998 310.094421 51.948002 347.089172 44.889 364.093719 26.407 405.131958 59.52 415.117828 66.734001 425.13739 44.231998 433.12735 100.0 435.124664 41.179001 453.134033 49.698002 END IONS BEGIN IONS TITLE=CCMSLIB00010136248 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136248 SCANS=6524 69.033295 38.006001 173.522766 57.745998 196.097488 36.891998 240.08902 68.738998 310.094421 51.948002 347.089172 44.889 364.093719 26.407 405.131989 59.52 415.117828 66.734001 425.13739 44.231998 433.128082 100.0 435.124664 41.179001 453.133667 49.698002 END IONS BEGIN IONS TITLE=CCMSLIB00010136251 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136251 SCANS=6527 41.038662 8.731 42.033924 1.125 43.017921 2.962 44.049538 1.83 45.033543 1.424 46.065262 0.501 51.022991 1.848 53.03862 19.712999 55.017929 0.481 55.041672 0.748 55.054276 1.596 57.069839 4.892 58.028774 1.131 58.06514 5.903 59.049149 5.747 65.038597 2.544 66.046402 3.223 68.049446 1.122 69.033463 1.077 70.065125 1.453 71.072968 0.497 72.080742 0.663 73.05217 8.261 77.038582 3.916 79.054184 25.268999 81.033501 4.023 81.057259 0.757 81.069847 19.299999 83.048973 13.137 84.080719 1.95 85.028412 0.634 85.064667 3.095 86.059975 0.518 87.044022 3.054 88.075638 18.052 91.054222 0.805 94.041275 0.808 95.049149 4.08 96.080765 3.36 98.096367 8.522 100.07563 3.038 101.083488 2.284 105.044724 0.682 109.064735 100.0 109.069229 0.82 109.07283 1.465 112.075706 0.659 114.091293 2.039 115.099167 2.773 116.070518 7.123 126.091293 1.055 127.075279 2.612 132.101883 6.158 149.701553 0.701 149.708664 1.052 149.713699 0.779 149.716095 2.28 149.722229 1.211 149.729721 0.673 156.101898 5.595 173.513412 1.857 173.516388 2.732 173.520554 3.897 173.523743 4.295 173.526672 4.11 173.532471 2.418 173.535507 1.465 174.112717 52.092999 185.117371 1.876 229.144348 12.066 END IONS BEGIN IONS TITLE=CCMSLIB00010136252 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136252 SCANS=6528 57.069733 2.145 73.051979 1.847 79.053993 4.318 81.069649 2.438 83.048927 15.322 84.080673 1.36 85.064621 3.609 88.075485 6.865 98.096153 4.213 100.075562 2.025 101.08345 1.496 109.064659 100.0 109.07283 1.709 114.09124 1.848 116.070343 3.671 127.075279 3.047 132.101898 7.182 156.101837 6.122 173.513412 2.166 173.516388 3.186 173.520111 4.546 173.524429 4.72 173.527008 4.793 173.532471 2.82 173.535507 1.709 174.112762 60.756001 185.117371 2.189 229.144348 14.072 END IONS BEGIN IONS TITLE=CCMSLIB00010136253 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136253 SCANS=6529 57.069668 7.998 73.051979 10.088 79.054031 23.577999 81.069687 13.313 83.049004 32.566002 85.06469 7.717 88.075478 26.487 109.06469 100.0 173.513535 11.827 173.527008 26.173 173.53273 14.578 END IONS BEGIN IONS TITLE=CCMSLIB00010136254 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136254 SCANS=6530 57.069778 2.145 73.051971 1.435 79.053925 2.458 81.069603 2.034 83.048904 15.322 84.080673 1.36 85.06459 3.609 88.075485 6.865 98.096153 4.213 100.075562 2.025 101.08345 1.496 109.064651 100.0 109.07235 1.709 114.09124 1.848 116.070343 3.671 127.075203 3.047 132.101852 7.182 156.101837 6.122 173.520111 4.546 173.524429 4.72 174.112732 60.756001 185.117371 2.189 229.144287 8.076 END IONS BEGIN IONS TITLE=CCMSLIB00010136255 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136255 SCANS=6531 83.048927 5.707 109.064667 100.0 109.073502 3.662 127.07547 3.616 132.102036 6.777 173.513245 4.626 173.516388 9.501 173.532211 8.411 173.535507 5.096 174.112808 86.788002 229.144379 41.965 END IONS BEGIN IONS TITLE=CCMSLIB00010136256 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136256 SCANS=6532 57.069668 7.998 73.051979 10.088 79.054031 23.577999 81.069687 13.313 83.048973 32.566002 85.06469 7.717 88.075478 26.487 109.064697 100.0 173.527008 26.173 END IONS BEGIN IONS TITLE=CCMSLIB00010136257 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136257 SCANS=6533 57.069778 2.145 73.051971 1.435 79.053925 2.458 81.069603 2.034 83.048889 15.322 84.080673 1.36 85.06459 3.609 88.075485 6.865 98.096153 4.213 100.075562 2.025 101.08345 1.496 109.064651 100.0 109.07235 1.709 114.09124 1.848 116.070343 3.671 127.075203 3.047 132.101837 7.182 156.101791 6.122 173.524429 4.72 174.112747 60.756001 185.117371 2.189 229.144318 8.076 END IONS BEGIN IONS TITLE=CCMSLIB00010136258 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=MCE-DRUG NAME=TYLVALOSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010136258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136258 SCANS=6534 83.048927 5.707 109.064659 100.0 109.073502 3.662 127.07547 3.616 132.102036 6.777 173.516388 9.501 173.535507 5.096 174.112793 86.788002 229.144348 41.965 END IONS BEGIN IONS TITLE=CCMSLIB00010136259 PEPMASS=625.213 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=MCE-DRUG NAME=Acteoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 INCHIAUX=FBSKJMQYURKNSU-ZLSOWSIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136259 SCANS=6535 63.022911 24.283001 77.038574 9.092 89.038513 100.0 117.03344 34.285999 135.044189 32.382999 145.028595 39.674 149.701645 10.437 149.708389 22.674 149.71524 25.533001 149.720917 24.063 149.727539 13.986 149.733475 9.275 163.039062 98.332001 173.514984 18.122999 173.517517 26.938 173.524536 39.549 173.532806 24.150999 325.09256 24.403 END IONS BEGIN IONS TITLE=CCMSLIB00010136260 PEPMASS=625.213 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=MCE-DRUG NAME=Acteoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 INCHIAUX=FBSKJMQYURKNSU-ZLSOWSIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136260 SCANS=6536 135.044479 15.73 145.028961 16.445 163.039093 100.0 173.514984 18.754999 173.517517 27.879 173.532806 24.993999 325.09256 25.254999 END IONS BEGIN IONS TITLE=CCMSLIB00010136261 PEPMASS=625.213 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=MCE-DRUG NAME=Acteoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 INCHIAUX=FBSKJMQYURKNSU-ZLSOWSIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136261 SCANS=6537 135.044479 16.24 145.028961 16.978001 163.039108 100.0 173.517517 28.783001 END IONS BEGIN IONS TITLE=CCMSLIB00010136262 PEPMASS=625.213 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=MCE-DRUG NAME=Acteoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 INCHIAUX=FBSKJMQYURKNSU-ZLSOWSIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136262 SCANS=6538 163.039047 100.0 173.514984 22.775999 173.533264 23.868 325.09256 30.669001 END IONS BEGIN IONS TITLE=CCMSLIB00010136269 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136269 SCANS=6545 41.038658 0.648 42.033905 2.267 43.017925 0.496 43.054344 0.162 44.049541 100.0 44.051659 0.246 48.983997 0.284 51.022987 0.271 53.038631 0.63 54.033867 0.705 55.01796 0.177 55.054253 2.319 56.013092 0.322 56.049515 4.205 57.033546 0.211 57.044765 0.738 57.05735 0.207 58.028763 0.468 58.065159 0.59 63.02293 3.038 65.038589 0.552 67.041672 0.157 67.054222 2.951 68.049461 6.17 69.033478 0.261 69.069878 0.472 70.065125 5.453 71.049149 0.838 71.060364 2.017 71.072929 0.156 72.044411 0.439 72.080772 0.218 72.983948 1.651 74.99958 0.446 76.030731 0.217 77.038521 0.353 78.046402 0.338 79.05423 2.502 80.049461 0.456 81.057297 0.677 81.069855 1.582 82.028732 0.987 82.065117 5.838 83.049164 0.255 83.072922 9.486 84.080772 0.835 85.064827 0.343 89.038567 5.56 90.04641 2.246 91.05423 0.895 93.069901 0.317 94.065102 0.992 95.049171 0.388 95.072945 0.345 95.08551 1.27 96.080772 6.604 97.064812 0.363 97.088577 1.65 98.096451 0.288 98.999611 3.284 99.055283 22.164 102.04641 0.562 102.054802 1.319 105.069908 0.314 107.085533 0.547 108.044388 0.273 108.080795 0.794 109.064758 0.18 110.096451 1.531 113.07093 0.202 115.054207 0.832 116.062042 1.114 120.065704 0.207 123.104362 0.202 124.111938 0.469 125.015251 19.695999 125.017532 0.263 125.096146 0.434 126.046448 0.322 127.054268 0.247 128.062088 2.379 128.10704 0.326 129.069885 0.935 130.077682 0.94 136.112183 0.527 138.127792 0.75 142.122635 0.839 144.093353 0.159 145.064911 0.201 149.015244 0.339 149.708115 0.343 149.710938 0.197 149.712921 0.26 149.715515 1.036 149.718124 0.328 149.720291 0.168 149.722366 0.398 149.729889 0.215 151.031067 0.184 154.122696 0.717 156.093399 0.222 156.126205 0.213 156.130859 0.297 156.138336 47.415001 156.145889 0.277 163.031006 0.959 165.046661 0.565 168.102081 0.164 173.51503 0.338 173.519318 0.637 173.523544 0.741 173.526093 0.538 173.528778 0.615 180.057602 0.386 181.134018 0.474 199.144257 57.831001 199.152847 0.218 199.155167 0.345 208.07428 0.159 208.077133 0.278 208.088974 53.02 208.098083 0.271 208.100449 0.343 327.147217 19.969 525.284241 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010136270 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136270 SCANS=6546 44.049435 19.530001 55.054047 2.865 81.069664 2.863 83.07254 4.124 95.085381 2.696 99.055092 31.681 102.054733 10.59 124.111717 2.698 142.122498 3.563 156.138245 30.759001 173.51503 2.715 173.519318 5.115 173.528778 4.937 181.134415 2.778 199.144363 100.0 208.089188 72.199997 327.147552 57.688 525.284241 5.709 END IONS BEGIN IONS TITLE=CCMSLIB00010136271 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136271 SCANS=6547 44.049374 19.530001 55.054047 2.865 81.069664 2.863 83.07254 4.124 95.085381 2.696 99.055092 31.681 102.054733 10.59 124.111717 2.698 142.122498 3.563 156.138245 30.759001 173.518768 5.115 181.134415 2.778 199.144302 100.0 208.089203 16.410999 END IONS BEGIN IONS TITLE=CCMSLIB00010136272 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136272 SCANS=6548 44.049549 12.34 173.51503 3.157 199.144516 100.0 208.089233 83.958 327.147552 67.083 END IONS BEGIN IONS TITLE=CCMSLIB00010136273 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136273 SCANS=6549 173.519867 11.139 173.528778 10.851 199.143951 33.477001 208.08876 17.254 327.147552 100.0 525.284241 12.546 END IONS BEGIN IONS TITLE=CCMSLIB00010136274 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136274 SCANS=6550 44.049423 46.688 99.055199 23.650999 156.13855 21.052 173.518356 16.473 199.144333 100.0 208.089111 11.685 END IONS BEGIN IONS TITLE=CCMSLIB00010136275 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136275 SCANS=6551 44.049446 22.437 173.51503 9.933 199.144516 100.0 208.089142 69.449997 327.147827 86.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010136276 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136276 SCANS=6552 173.528778 15.261 199.144455 23.582001 208.088867 8.227 327.14801 100.0 525.283997 16.677 END IONS BEGIN IONS TITLE=CCMSLIB00010136277 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136277 SCANS=6553 42.033859 0.778 44.049442 0.212 46.065033 34.030998 46.067898 1.048 51.02293 0.238 51.530624 0.16 53.013451 0.195 53.038555 0.218 56.04948 0.342 58.026501 0.187 58.028679 99.601997 58.031944 1.162 58.03537 0.502 58.065098 2.498 77.038521 0.668 79.054115 1.221 84.044365 0.216 86.055962 0.131 86.059944 100.0 86.062424 1.732 86.065292 0.565 86.06929 0.442 86.071907 0.288 91.054146 1.299 93.069778 1.524 95.04908 2.411 103.054138 1.414 105.044647 0.264 105.069786 1.358 107.085464 0.336 114.055 0.228 120.05687 0.129 121.064728 1.243 121.101128 1.53 131.085541 0.352 135.080444 0.403 149.059616 0.745 149.096085 0.439 149.703003 0.124 149.711823 0.187 149.715805 0.319 149.723709 0.166 149.730743 0.097 150.127853 0.083 162.127838 0.136 173.523514 0.169 173.527634 0.151 178.122696 0.349 206.05867 0.168 206.071915 0.493 206.081268 0.362 206.106247 0.256 206.108566 0.132 206.117737 73.984001 206.126968 0.18 206.12912 0.244 206.132431 0.084 206.154221 0.443 206.163315 0.572 206.175934 0.183 208.13327 0.302 224.128326 0.448 251.175583 9.415 251.206314 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010136278 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136278 SCANS=6554 42.033772 0.446 44.049442 0.287 46.065033 45.998001 46.067898 1.416 46.069893 0.424 51.530624 0.216 58.02858 72.411003 58.032227 1.571 58.03537 0.679 58.064976 0.516 79.054008 1.431 86.059822 40.960999 86.065491 0.764 86.06929 0.597 86.071861 0.39 91.054031 0.856 93.069656 1.29 95.049065 0.569 103.054054 1.097 105.069679 1.409 121.064674 1.349 121.100983 0.218 149.05925 0.254 173.522675 0.229 173.527634 0.205 206.05867 0.227 206.071915 0.666 206.081268 0.489 206.117737 100.0 206.154221 0.599 206.163315 0.773 206.175934 0.247 208.133255 0.408 224.128326 0.606 251.175583 12.725 251.206314 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010136279 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136279 SCANS=6555 42.033772 0.616 46.065029 28.434999 46.068722 0.705 58.02858 100.0 58.032227 2.17 58.03537 0.937 58.065006 0.669 79.054008 1.976 86.059822 56.568001 86.065491 1.055 86.06929 0.825 86.071861 0.538 91.054031 1.182 93.069656 1.782 95.049065 0.786 103.054054 1.515 105.069679 1.945 121.064674 1.863 173.527634 0.283 206.117859 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010136280 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136280 SCANS=6556 44.049568 0.278 46.065102 52.051998 46.068317 0.783 51.530624 0.244 58.028923 0.396 58.065071 0.257 86.060081 3.029 173.522675 0.259 206.071945 0.69 206.081161 0.483 206.117752 100.0 206.15416 0.598 206.163361 0.728 206.17598 0.28 208.133652 0.462 224.12822 0.252 251.175552 14.4 251.206314 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010136281 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136281 SCANS=6557 44.049335 0.287 46.06496 40.407001 46.06739 1.416 46.069893 0.424 58.028564 1.121 58.064907 0.516 86.059753 9.857 121.100983 0.218 149.05925 0.254 206.05867 0.227 206.071899 0.666 206.081375 0.489 206.117722 100.0 206.154282 0.599 206.163284 0.773 206.175888 0.217 208.132767 0.34 224.128357 0.606 251.175781 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010136282 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136282 SCANS=6558 42.033772 0.616 46.065029 28.434999 46.067493 0.568 46.068722 0.705 58.02858 100.0 58.031837 2.17 58.033787 2.006 58.03537 0.937 58.037304 0.417 58.064964 0.669 79.054016 1.976 86.059822 56.568001 86.065491 1.055 86.06929 0.825 86.071861 0.538 91.054031 1.182 93.069633 1.782 95.049065 0.786 103.054054 1.515 105.06971 1.945 121.064629 1.863 206.117859 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010136283 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136283 SCANS=6559 44.049568 0.278 46.065136 52.051998 46.067238 0.583 46.068825 0.783 46.069893 0.488 51.530624 0.244 58.028923 0.396 58.065071 0.257 86.060112 3.029 173.522675 0.259 206.071945 0.69 206.081161 0.483 206.117752 100.0 206.15416 0.598 206.163361 0.728 206.17598 0.28 208.133652 0.462 224.12822 0.252 251.175537 14.4 251.206314 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010136284 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136284 SCANS=6560 44.049335 0.287 46.06496 40.407001 46.06739 1.416 46.068573 1.09 46.069893 0.424 58.028564 1.121 58.064907 0.516 86.059753 9.857 121.100983 0.218 149.05925 0.254 206.05867 0.227 206.071899 0.666 206.081375 0.489 206.117722 100.0 206.154282 0.599 206.163284 0.773 206.175888 0.217 208.132767 0.34 224.128357 0.606 251.175751 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010136294 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=MCE-DRUG NAME=dicloxacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 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=3 SPECTRUMID=CCMSLIB00010136294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136294 SCANS=6570 41.038654 2.091 42.033924 0.847 43.017883 3.86 43.054287 3.592 44.979397 18.826 46.995041 8.664 53.038609 20.009001 55.054253 1.29 58.994987 7.096 62.005898 0.915 70.065094 17.166 71.049095 1.275 74.015045 1.744 75.022896 0.633 80.049431 0.7 81.05722 0.598 85.010612 2.378 86.963142 2.729 87.026253 45.294998 98.060028 1.295 99.022835 0.839 99.043991 0.566 100.01812 1.074 108.983902 8.473 114.027962 1.257 114.037125 100.0 114.039665 0.633 114.041748 0.568 126.994499 0.664 127.041588 1.096 128.002304 0.705 136.007278 0.844 142.032059 4.786 144.960648 1.005 145.004959 0.553 149.715149 2.688 149.717926 1.739 151.018341 1.146 155.060318 0.597 158.976288 0.658 160.042679 73.231003 162.971176 2.415 163.018265 1.115 164.001038 0.685 171.971603 4.465 172.966888 6.193 173.518265 1.731 173.522095 2.21 173.525742 1.942 173.52887 1.472 183.971771 2.526 185.987305 2.09 195.971695 8.401 197.987244 29.937 209.987305 1.763 211.966934 10.652 213.982498 4.037 224.998138 0.923 237.982101 0.749 239.997589 1.331 253.977234 1.838 255.993332 1.523 310.999847 15.296 END IONS BEGIN IONS TITLE=CCMSLIB00010136295 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=MCE-DRUG NAME=dicloxacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 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=3 SPECTRUMID=CCMSLIB00010136295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136295 SCANS=6571 87.026131 5.439 114.027962 1.957 114.03698 62.539001 142.03186 2.697 160.042694 100.0 173.518265 2.696 173.521179 3.12 173.52887 2.293 183.971802 3.935 195.971939 5.416 197.98732 21.965 209.987335 2.133 211.966965 16.591999 213.982834 2.832 239.997116 2.072 253.977234 2.862 255.993759 1.978 310.999847 23.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010136296 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=MCE-DRUG NAME=dicloxacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 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=3 SPECTRUMID=CCMSLIB00010136296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136296 SCANS=6572 87.026131 8.698 114.027962 3.13 114.036972 100.0 142.03186 4.312 160.042587 26.495001 173.521179 4.989 183.971802 6.292 195.971939 8.659 197.98732 35.122002 209.987335 3.41 211.966949 26.531 213.982834 4.528 255.993759 3.162 END IONS BEGIN IONS TITLE=CCMSLIB00010136297 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=MCE-DRUG NAME=dicloxacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 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=3 SPECTRUMID=CCMSLIB00010136297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136297 SCANS=6573 114.037086 3.166 160.04274 100.0 173.52887 2.293 310.999908 23.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010136298 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=MCE-DRUG NAME=dicloxacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 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=3 SPECTRUMID=CCMSLIB00010136298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136298 SCANS=6574 114.037018 5.04 160.042679 100.0 173.518265 2.851 211.967072 3.23 239.997116 2.191 253.977234 3.026 310.999756 18.808001 END IONS BEGIN IONS TITLE=CCMSLIB00010136299 PEPMASS=204.123 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=MCE-DRUG NAME=Acetyl-L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136299 SCANS=6575 42.033936 0.454 43.017853 6.638 43.019966 0.194 44.049477 0.803 44.997566 0.115 45.057297 0.319 46.994923 0.257 56.964687 0.175 57.033424 5.967 58.06514 1.609 59.072968 0.704 60.080662 14.757 60.084934 0.449 62.018356 0.481 84.080795 4.044 84.959641 0.474 85.021889 0.287 85.028267 100.0 85.030792 0.137 85.033974 1.193 85.03759 1.552 85.040176 0.805 85.043922 0.403 85.046936 0.2 129.078537 0.423 144.102036 5.761 145.049606 9.633 149.715668 0.209 162.951477 0.174 162.97406 0.175 204.12355 21.608999 END IONS BEGIN IONS TITLE=CCMSLIB00010136300 PEPMASS=204.123 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=MCE-DRUG NAME=Acetyl-L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136300 SCANS=6576 43.017834 6.638 43.019966 0.194 44.049461 0.803 44.997566 0.115 45.057297 0.319 46.994923 0.257 56.964687 0.175 57.033417 5.967 58.065037 1.609 59.07288 0.704 60.080658 14.757 60.084934 0.449 62.018356 0.481 84.080681 2.611 84.959641 0.474 85.021889 0.287 85.028252 100.0 85.033974 1.193 85.03759 1.552 85.040176 0.805 85.043922 0.403 85.046936 0.2 129.078491 0.228 144.102005 2.732 145.049606 9.633 162.951477 0.174 162.97406 0.175 204.12355 21.608999 END IONS BEGIN IONS TITLE=CCMSLIB00010136301 PEPMASS=204.123 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=MCE-DRUG NAME=Acetyl-L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136301 SCANS=6577 43.017834 10.326 43.019966 0.301 44.049461 1.249 45.057297 0.497 46.994923 0.4 56.964687 0.272 57.033413 9.283 58.065041 2.502 59.07288 1.095 60.080685 9.891 62.018372 0.45 84.080681 4.062 84.959641 0.495 85.028282 100.0 85.033966 0.9 85.037621 1.405 85.040154 1.007 129.07869 0.355 144.101944 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010136302 PEPMASS=204.123 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=MCE-DRUG NAME=Acetyl-L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136302 SCANS=6578 43.017853 0.608 44.049484 0.203 44.997566 0.115 57.03344 0.69 58.065018 0.372 59.072876 0.185 60.080692 12.439 60.08416 0.202 60.086189 0.257 62.018387 0.481 84.080757 0.124 84.959694 0.474 85.028282 100.0 85.033714 1.193 85.037666 1.552 85.040176 0.805 85.044075 0.403 85.046936 0.2 129.078217 0.155 144.102036 2.732 145.049744 2.973 204.123627 2.817 END IONS BEGIN IONS TITLE=CCMSLIB00010136303 PEPMASS=204.123 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=MCE-DRUG NAME=Acetyl-L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136303 SCANS=6579 44.049446 0.221 60.080616 21.047001 60.084217 0.64 60.086021 0.452 62.018299 0.509 84.959518 0.314 85.021889 0.409 85.028183 100.0 85.034233 1.66 85.037483 1.969 85.040192 0.964 85.043701 0.412 144.101974 3.822 145.049561 13.74 162.951477 0.248 162.97406 0.25 204.123535 30.82 END IONS BEGIN IONS TITLE=CCMSLIB00010136309 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=MCE-DRUG NAME=N-Acetyl-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136309 SCANS=6585 41.038673 1.263 42.033928 0.859 43.017887 4.797 43.041733 0.42 46.99498 0.745 50.015202 0.292 51.022999 6.35 51.93993 0.298 53.038635 0.646 55.017883 0.619 57.934837 0.374 58.932701 0.255 59.930313 1.558 61.010654 1.127 62.015167 0.267 62.018444 2.295 63.022957 2.956 65.038605 30.761 66.046463 0.244 67.054245 1.186 75.022964 0.322 77.038597 8.96 77.940872 0.259 79.021057 1.614 79.054237 2.253 81.069893 0.672 90.046478 0.466 90.947586 0.352 91.050865 0.427 91.05423 100.0 91.056946 1.842 91.060066 0.507 93.057335 0.497 93.069908 0.382 94.041351 1.433 94.065125 0.296 95.049149 28.789 96.93763 0.209 103.054253 1.056 104.910233 0.776 105.044807 1.757 106.925842 0.695 107.049164 13.394 108.080772 0.289 109.064842 1.207 114.948051 0.744 117.057335 1.106 118.06514 1.914 119.049171 31.516001 119.051308 0.535 119.057167 0.309 121.064865 0.779 123.044067 29.712999 123.046318 0.288 124.936508 0.523 132.958908 0.699 135.067871 0.274 136.069611 0.479 136.07576 91.223 136.078201 0.787 136.081924 0.62 136.088364 0.299 137.059814 0.388 147.044113 6.351 149.713638 0.231 149.716202 0.723 149.717789 0.265 154.947037 1.835 154.957275 0.269 155.974777 0.803 156.963425 0.569 156.98262 0.52 159.945877 0.211 165.05481 21.93 173.519424 0.369 173.524353 0.38 177.957306 0.499 178.086548 26.056999 179.954147 0.625 182.081512 22.073 182.100052 0.471 182.943802 0.797 200.953552 0.422 200.972916 0.84 206.081604 0.482 224.09201 0.937 END IONS BEGIN IONS TITLE=CCMSLIB00010136310 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=MCE-DRUG NAME=N-Acetyl-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136310 SCANS=6586 43.017796 5.316 46.99498 1.305 51.93993 0.522 59.930279 0.525 61.010639 1.973 62.018444 4.017 65.038475 0.598 79.021011 2.826 90.947586 0.616 91.054085 73.648003 91.060272 0.887 95.049011 14.744 103.054314 0.523 105.045296 0.53 107.049057 2.754 109.064827 1.828 114.948051 1.302 118.065063 2.769 119.049103 32.063999 119.057167 0.54 123.043976 13.192 124.9366 0.898 132.958908 1.224 136.075745 100.0 136.088364 0.523 147.044159 1.72 154.947098 3.213 155.974777 1.405 156.963425 0.996 156.98262 0.91 165.054886 27.740999 173.519424 0.646 177.957306 0.874 178.086548 45.612 179.954147 1.094 182.081512 38.639 182.100052 0.824 182.943802 1.395 200.953552 0.74 200.972916 1.47 206.081604 0.844 224.09201 1.641 END IONS BEGIN IONS TITLE=CCMSLIB00010136311 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=MCE-DRUG NAME=N-Acetyl-L-tyrosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136311 SCANS=6587 43.017796 7.218 46.99498 1.771 51.93993 0.709 59.930279 0.713 61.010525 2.679 62.018356 2.596 65.038475 0.812 79.021011 3.837 90.947586 0.836 91.054085 100.0 91.060272 1.205 95.049011 20.02 103.054314 0.71 105.045296 0.72 107.049057 3.74 109.064827 2.482 114.948051 1.768 118.065063 3.76 119.04908 43.536999 119.057167 0.734 123.043983 17.912001 124.9366 1.22 132.958908 1.662 136.075699 34.687 136.088364 0.71 147.044144 1.832 154.947296 0.959 173.519424 0.877 END IONS BEGIN IONS TITLE=CCMSLIB00010136312 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=MCE-DRUG NAME=N-Acetyl-L-tyrosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136312 SCANS=6588 62.018394 3.776 136.075714 100.0 147.044296 1.272 154.947037 3.089 156.98262 1.326 165.054901 27.23 178.086563 66.472 179.954224 1.594 182.081573 56.311001 182.943802 2.033 200.953552 1.078 200.972916 2.142 206.081604 1.23 224.09201 2.392 END IONS BEGIN IONS TITLE=CCMSLIB00010136313 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=MCE-DRUG NAME=N-Acetyl-L-tyrosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136313 SCANS=6589 61.01083 1.171 62.018517 4.017 119.049438 1.854 123.043938 1.944 136.075775 100.0 147.044098 1.72 154.947098 3.213 155.974777 1.405 156.963425 0.996 165.054871 27.740999 177.957306 0.874 178.086517 23.509001 179.954056 0.924 182.081436 26.541 182.100052 0.824 END IONS BEGIN IONS TITLE=CCMSLIB00010136314 PEPMASS=532.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Azeliragon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 INCHIAUX=KJNNWYBAOPXVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136314 SCANS=6590 41.038719 0.408 42.033901 0.675 44.049618 0.469 58.065109 9.664 70.065132 1.989 72.080643 7.548 78.046371 0.435 86.096352 100.0 86.09877 0.911 86.102089 1.445 89.038589 0.418 91.054207 0.488 100.111832 1.87 114.127754 75.461998 114.13147 0.614 114.135674 1.203 134.060486 1.052 149.686829 0.39 149.697845 0.549 149.703934 0.831 149.710266 1.176 149.713058 0.68 149.715881 3.666 149.718216 1.179 149.722641 1.156 149.728653 0.763 149.735001 0.43 173.518951 1.425 173.523911 1.86 173.527405 1.933 180.08107 1.371 181.065109 0.435 192.081009 0.642 193.088806 1.626 209.084061 3.643 218.084137 0.556 220.076324 0.456 249.115631 0.96 376.097321 1.003 419.154266 11.283 431.154083 2.133 459.184875 1.211 532.272644 20.716999 532.365112 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010136315 PEPMASS=532.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Azeliragon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 INCHIAUX=KJNNWYBAOPXVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136315 SCANS=6591 58.065044 9.664 72.080627 7.548 86.096291 100.0 86.102089 1.445 100.111832 1.87 114.127716 64.382004 114.135674 1.203 134.060486 1.052 173.518951 1.425 173.52742 1.933 209.084229 2.249 249.115631 0.96 376.097321 1.003 419.154266 11.283 431.154968 2.133 459.184875 1.211 532.272644 20.716999 532.365112 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010136316 PEPMASS=532.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Azeliragon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 INCHIAUX=KJNNWYBAOPXVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136316 SCANS=6592 58.065044 9.664 72.080627 7.548 86.096291 100.0 86.102089 1.445 100.111832 1.87 114.127716 64.382004 114.135674 1.203 134.060486 1.052 173.518951 1.425 173.527573 1.712 209.084229 2.249 249.115631 0.96 376.097321 1.003 419.154266 11.283 431.154968 2.133 459.184875 1.211 END IONS BEGIN IONS TITLE=CCMSLIB00010136317 PEPMASS=532.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Azeliragon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 INCHIAUX=KJNNWYBAOPXVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136317 SCANS=6593 173.527283 9.332 532.272644 100.0 532.365112 4.071 END IONS BEGIN IONS TITLE=CCMSLIB00010136318 PEPMASS=532.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Azeliragon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3 INCHIAUX=KJNNWYBAOPXVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136318 SCANS=6594 58.065033 9.664 72.08062 7.548 86.096291 100.0 86.102081 1.445 100.111778 1.134 114.127701 64.382004 114.135719 1.203 173.526978 1.712 209.084137 2.249 249.115631 0.96 376.097321 1.003 419.154053 11.283 431.154755 2.133 459.186493 1.211 END IONS BEGIN IONS TITLE=CCMSLIB00010136320 PEPMASS=340.144 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=MCE-DRUG NAME=SIBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=JDDUQGRUPLKDNT-IDTAVKCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136320 SCANS=6596 40.018253 0.837 41.038605 0.197 42.033916 0.081 43.029133 0.376 44.979408 0.04 45.044769 0.119 45.987183 0.058 46.994949 0.119 52.018181 0.04 53.038521 0.064 53.997475 0.276 55.029099 2.248 55.054195 1.13 57.06982 5.86 57.072914 0.113 58.028786 0.053 61.010548 2.156 65.013412 6.446 65.015434 0.068 66.021271 0.218 67.029045 8.092 67.031151 0.083 69.033356 0.255 69.069778 0.074 71.01255 0.115 77.013405 0.757 79.028999 0.074 82.03994 0.861 85.010567 0.11 89.00544 0.102 92.0243 14.752 92.026924 0.215 94.039932 5.813 94.043442 0.057 97.028221 0.421 103.057442 5.144 109.05085 1.219 110.034843 0.089 112.050491 0.593 117.073158 0.826 119.027351 0.043 119.030182 0.126 119.035202 23.16 119.037476 0.122 119.039757 0.235 119.042221 0.069 136.037109 0.209 136.046722 0.042 136.049988 0.072 136.052109 0.119 136.055542 0.586 136.05838 0.169 136.061661 100.0 136.06395 1.685 136.067825 0.685 136.071228 0.733 136.075134 0.103 136.08046 0.385 136.08609 0.326 136.093262 0.122 137.045731 11.242 137.05191 0.085 145.068069 0.236 149.708145 0.095 149.715073 0.139 149.71759 0.131 173.520615 0.109 173.525223 0.103 187.078842 1.908 205.089584 2.396 340.144897 0.811 END IONS BEGIN IONS TITLE=CCMSLIB00010136321 PEPMASS=340.144 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=MCE-DRUG NAME=SIBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=JDDUQGRUPLKDNT-IDTAVKCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136321 SCANS=6597 41.038532 0.311 46.994877 0.227 55.054096 0.688 57.069729 11.749 57.072914 0.276 61.010468 5.273 69.033325 0.623 71.01255 0.28 85.010567 0.269 89.00544 0.248 94.039764 0.886 97.028175 1.031 103.057404 12.582 117.073158 2.019 119.035095 1.654 136.037109 0.512 136.061615 100.0 136.071075 1.794 136.08046 0.941 136.08609 0.797 136.093262 0.299 137.045807 0.934 145.068069 0.578 149.708145 0.231 173.520065 0.268 187.078857 4.666 205.089584 5.86 340.144897 1.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136322 PEPMASS=340.144 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=MCE-DRUG NAME=SIBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=JDDUQGRUPLKDNT-IDTAVKCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136322 SCANS=6598 41.038532 0.345 46.994877 0.251 55.054077 0.762 57.069721 13.023 57.072914 0.306 61.010475 5.845 69.033318 0.691 71.01255 0.311 85.010567 0.298 89.00544 0.275 94.039764 0.982 97.028221 0.641 103.057396 4.327 117.07312 0.949 119.035095 1.833 136.037109 0.538 136.06163 100.0 136.071045 1.85 136.08046 0.704 136.086182 0.788 137.045807 1.035 END IONS BEGIN IONS TITLE=CCMSLIB00010136323 PEPMASS=340.144 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=MCE-DRUG NAME=SIBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=JDDUQGRUPLKDNT-IDTAVKCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136323 SCANS=6599 55.054161 0.202 57.069778 1.928 61.010498 2.668 69.033302 0.293 97.028221 1.039 103.057449 12.68 117.073204 2.035 136.037094 0.516 136.061691 100.0 136.070663 1.808 136.08049 0.767 136.086243 0.796 136.093262 0.301 145.068024 0.583 187.07901 2.072 205.089783 1.394 END IONS BEGIN IONS TITLE=CCMSLIB00010136324 PEPMASS=340.144 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=MCE-DRUG NAME=SIBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=JDDUQGRUPLKDNT-IDTAVKCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136324 SCANS=6600 57.069664 0.556 61.01038 1.261 69.033379 0.225 97.028099 0.905 103.05732 7.338 117.073074 0.703 136.061523 100.0 136.071564 1.579 136.080444 0.941 136.085861 0.797 145.068161 0.342 149.708145 0.231 173.520065 0.268 187.078796 4.666 205.089539 5.86 340.144897 1.982 END IONS BEGIN IONS TITLE=CCMSLIB00010136325 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136325 SCANS=6601 42.033913 0.074 43.014046 0.05 43.264462 0.147 43.266552 0.261 50.015095 1.057 51.022892 4.685 51.025642 0.157 52.030712 3.743 54.033741 0.485 63.022888 0.086 68.005638 0.099 70.021294 0.322 70.994919 0.122 74.015038 0.881 75.022903 0.519 76.01812 0.091 76.030701 0.246 78.02961 0.051 78.033676 62.254002 78.035873 0.621 78.038857 1.138 78.041702 1.263 78.044151 0.572 78.047188 0.247 78.761917 0.2 78.767693 0.172 79.041679 0.057 81.013481 0.064 83.029152 0.132 86.015007 0.074 87.022835 0.123 90.046318 0.057 94.021271 0.32 95.049141 0.108 96.036957 1.418 96.044243 10.919 96.055229 0.202 98.00573 0.789 98.01506 0.237 99.022881 0.756 100.018173 0.074 100.030701 0.286 102.033768 0.128 102.046341 0.07 103.054146 0.151 105.044662 0.074 107.02916 0.088 108.036995 0.105 113.039726 0.056 115.054237 0.615 119.060333 0.704 120.03698 6.839 120.039024 0.065 120.044365 0.186 121.032143 0.388 122.015083 0.079 122.040001 0.969 125.038567 1.118 126.000778 2.179 126.033836 0.067 126.046387 2.024 127.008545 0.15 127.054268 0.166 128.049454 0.075 130.039932 0.261 130.065079 0.306 133.044785 0.875 134.040115 0.131 134.052505 0.234 140.049622 0.148 141.995865 2.054 143.049149 0.533 144.036987 1.369 145.04483 1.153 145.064804 0.735 146.040375 0.335 146.045715 0.115 146.052612 42.807999 146.055527 0.08 146.059418 0.298 146.06398 0.485 146.073517 0.378 146.0793 0.277 147.047821 0.275 147.06041 0.571 149.712753 0.108 149.715393 0.255 149.718582 0.141 150.046463 0.1 151.041656 0.078 152.049423 0.196 153.044739 0.237 153.057327 1.0 154.039963 0.105 154.065155 0.853 155.060333 0.411 158.040192 0.195 160.040146 0.097 160.05574 4.031 161.063583 0.947 163.055435 0.675 164.050674 0.19 170.060257 0.133 171.048019 0.128 172.047256 0.085 172.055862 20.076 172.090073 0.147 173.04747 0.084 173.05127 0.558 173.056778 0.428 173.06366 100.0 173.070663 0.058 173.072647 0.432 173.075027 0.209 173.077316 1.192 173.082794 0.084 173.090958 0.816 173.098557 0.71 173.10936 0.276 173.11795 0.115 173.127853 0.11 173.516479 0.11 173.521027 0.167 173.524048 0.161 173.525696 0.109 173.537186 0.087 174.0466 0.203 174.071442 0.275 176.06218 0.224 181.044907 0.118 188.050735 5.625 189.058533 3.023 194.052795 0.077 203.073059 0.055 204.080933 0.194 222.071335 0.13 224.087326 0.189 231.092026 0.076 236.074646 0.159 249.082458 0.144 250.090271 0.169 251.097992 4.085 314.949005 0.207 314.97345 0.666 314.991058 0.488 315.059967 96.004997 315.128906 0.584 315.145966 0.7 315.171082 0.264 315.19458 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010136326 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136326 SCANS=6602 43.264462 0.147 43.266865 0.261 50.015026 1.057 51.022797 4.685 51.025642 0.157 52.030609 3.743 54.033688 0.485 70.994797 0.122 78.033592 62.254002 78.038834 1.138 78.041702 1.263 78.044151 0.572 78.047188 0.247 78.761917 0.2 78.767693 0.172 96.044174 10.919 96.055229 0.202 98.005676 0.789 103.054085 0.151 119.060158 0.314 120.037025 0.432 121.032005 0.388 122.039864 0.313 126.000725 2.179 126.0466 0.195 127.008476 0.15 127.054367 0.138 130.065063 0.229 133.044678 0.875 134.040085 0.131 134.052399 0.234 140.049606 0.148 141.995865 2.054 144.03688 0.906 145.06485 0.484 146.052551 37.466 146.063782 0.485 146.073517 0.378 146.0793 0.277 147.047699 0.275 147.060425 0.483 153.057297 1.0 154.06514 0.853 155.060379 0.283 158.0401 0.195 160.040146 0.097 160.055695 4.031 161.063553 0.947 172.055847 20.076 172.090073 0.147 173.063629 100.0 173.077316 1.192 173.090958 0.816 173.098557 0.71 173.10936 0.276 173.11795 0.115 173.127853 0.11 173.516479 0.11 173.520187 0.167 173.537186 0.087 174.071365 0.275 188.050781 5.625 189.058517 3.023 204.080963 0.194 222.070816 0.13 224.087341 0.16 236.074539 0.138 250.090118 0.121 251.098038 3.946 314.949005 0.207 314.97345 0.666 314.991058 0.488 315.059967 96.004997 315.128906 0.584 315.145966 0.7 315.171082 0.264 315.19458 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010136327 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136327 SCANS=6603 43.264462 0.147 43.266823 0.261 50.015026 1.057 51.022797 4.685 51.025642 0.157 52.030609 3.743 54.033688 0.485 70.994797 0.122 78.033569 62.254002 78.038834 1.138 78.041702 1.263 78.044151 0.572 78.047188 0.247 96.044167 10.919 96.055229 0.202 98.005676 0.789 103.054085 0.151 119.060158 0.314 120.037025 0.432 121.032005 0.388 122.039864 0.313 126.000664 1.827 126.0466 0.195 127.054367 0.138 130.065063 0.229 133.044678 0.875 134.040085 0.131 134.052399 0.234 140.049606 0.148 144.03688 0.906 145.06485 0.484 146.052551 37.466 146.063782 0.485 146.073517 0.378 146.0793 0.277 147.047699 0.275 147.060379 0.254 153.057297 1.0 154.06514 0.853 155.060379 0.283 158.0401 0.195 160.055679 4.031 161.063553 0.947 172.055847 20.076 172.090073 0.147 173.063599 100.0 173.077316 1.192 173.090958 0.816 173.09845 0.71 173.10936 0.276 173.11795 0.115 173.127853 0.11 174.07106 0.275 188.050888 0.288 189.058655 0.358 204.080963 0.194 222.070816 0.13 224.087341 0.16 236.074539 0.138 250.090118 0.121 251.098373 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010136328 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136328 SCANS=6604 78.033936 0.887 78.761902 0.208 78.767769 0.179 96.044342 0.179 126.000717 0.752 141.996185 0.551 147.060211 0.136 160.055725 0.882 173.063782 13.04 173.516479 0.115 174.07164 0.155 188.050781 2.119 189.058502 1.197 251.098145 1.55 314.949066 0.215 314.973419 0.693 314.99115 0.508 315.060028 100.0 315.12912 0.608 315.146088 0.729 315.171448 0.275 315.19458 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010136329 PEPMASS=346.102 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=MCE-DRUG NAME=Vonoprazan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136329 SCANS=6605 43.26696 0.186 78.033821 6.928 78.761932 0.225 78.767586 0.183 96.044342 0.912 126.000786 3.432 127.008476 0.235 141.995789 3.234 147.060501 0.76 160.040146 0.153 160.055725 5.086 161.063568 0.513 172.057571 0.129 173.063644 72.049004 173.098877 0.395 173.520187 0.263 173.537186 0.137 174.071609 0.303 188.050766 8.858 189.058517 4.76 251.097992 6.215 314.948883 0.187 314.973511 0.716 314.990936 0.522 315.059906 100.0 315.128571 0.648 315.145752 0.71 315.170593 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010136330 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136330 SCANS=6606 51.022957 1.015 51.898983 0.978 51.901917 0.743 53.038616 1.332 58.064938 9.515 65.038551 0.94 68.01313 0.359 72.983963 0.563 75.022942 1.021 77.038551 6.926 79.020973 0.899 80.049438 4.447 81.03347 0.998 90.033813 1.493 91.017776 0.375 91.054184 1.358 95.049103 8.189 96.044365 0.511 98.005554 3.196 98.999611 6.687 99.013435 2.603 100.021393 0.826 101.038513 0.796 103.05423 0.934 104.036812 0.375 104.049416 0.68 105.044724 1.321 106.02874 1.641 108.044373 4.461 109.052223 4.823 111.043983 0.605 115.054214 1.264 117.069855 1.77 118.052429 0.934 119.036545 0.659 119.04911 1.576 120.044403 2.554 125.038353 0.42 126.046364 4.967 126.994568 0.43 127.054207 23.997 129.044724 1.249 130.028717 0.768 130.052551 0.494 131.047775 0.884 131.06041 0.481 133.039642 1.141 136.039413 0.409 137.023193 5.454 140.049484 0.375 142.005051 1.313 143.013245 0.873 144.021133 0.754 144.031845 0.336 144.055573 1.323 145.005096 0.823 145.039673 1.04 145.064758 26.732 146.034943 0.41 149.698502 0.38 149.706558 0.688 149.710251 1.027 149.71254 1.429 149.715195 2.032 149.717758 1.771 149.720856 0.872 149.728638 0.603 149.733292 0.367 154.005463 1.171 155.000671 0.904 155.049088 39.486 155.060349 11.687 157.039627 0.647 157.063538 0.526 158.047546 1.131 158.058853 0.785 159.04274 4.075 160.050629 1.147 169.01651 0.615 169.051086 0.633 170.034988 4.429 170.059952 0.4 171.042679 0.84 172.087128 0.348 173.515076 0.638 173.523056 1.398 173.525497 1.344 173.529297 1.062 173.532227 0.657 179.033951 2.075 179.060532 0.702 181.064575 0.355 183.044159 36.446999 184.05072 0.344 187.061417 0.32 188.045593 1.398 193.063339 0.368 194.071442 1.889 195.055466 0.578 196.063095 0.327 196.087082 0.387 197.058655 0.359 201.054779 36.576 201.075867 0.784 204.055771 0.58 206.071564 1.503 207.07933 5.628 208.050552 0.365 209.05835 0.31 219.066772 0.585 220.074524 0.672 221.082458 2.076 222.066422 3.042 222.090134 2.249 223.074402 1.651 223.097992 4.619 227.092422 1.008 228.100235 1.969 231.066971 0.522 232.074554 0.421 234.066513 0.455 235.074249 3.112 244.027435 0.839 244.039917 0.328 247.061539 1.895 248.069611 2.916 248.093475 0.696 249.07724 6.352 250.061203 0.408 250.085068 1.186 251.069183 4.219 251.092896 2.742 257.058685 0.35 258.042969 0.581 259.061554 0.555 261.077271 0.514 269.035156 0.493 270.043915 0.776 271.051208 2.792 275.05661 1.34 276.064484 3.223 276.088318 2.265 277.072296 20.544001 277.096283 0.854 278.08017 7.758 285.054291 7.552 286.0383 0.624 286.062012 14.171 286.098602 0.729 296.022705 0.763 297.054657 4.319 297.058167 1.215 299.070282 1.409 304.119019 0.732 305.066284 1.776 306.135376 3.127 311.033447 6.637 312.040985 0.874 312.065063 13.148 313.038147 0.338 313.049042 100.0 326.043549 0.778 326.08139 8.028 332.114838 0.803 333.122925 1.521 334.130432 2.219 340.095459 1.045 354.075317 31.898001 368.091187 15.085 369.099152 7.041 431.127411 0.532 467.105438 50.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010136331 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136331 SCANS=6607 51.898983 0.978 51.901917 0.743 58.06485 9.515 79.020973 0.899 98.005554 3.196 99.013435 2.603 100.021393 0.826 137.023193 5.454 142.004745 1.313 145.06398 0.849 155.048767 3.756 173.515076 0.638 173.521851 1.086 173.524872 1.193 173.529297 1.062 173.532227 0.657 179.033951 2.075 183.04425 2.947 201.054764 23.290001 201.075867 0.784 206.071701 0.844 221.083252 0.799 223.097672 2.414 227.092422 1.008 228.100235 1.969 244.027435 0.839 247.060883 0.747 248.070724 1.098 249.077087 3.392 251.092896 2.562 270.043915 0.776 271.051208 2.792 275.056488 1.318 276.064392 3.223 277.072113 9.615 278.080261 3.399 285.054443 7.552 286.062134 14.171 286.098602 0.729 297.054657 4.319 297.058167 1.215 299.070282 1.409 304.119019 0.732 305.066284 1.776 306.135376 3.127 311.033569 6.637 312.065186 13.148 313.049103 100.0 326.043549 0.778 326.08139 8.028 332.114838 0.803 333.122925 1.521 334.130432 2.219 340.095459 1.045 354.075378 31.898001 368.091248 15.085 369.099152 7.041 431.127411 0.532 467.105438 50.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010136332 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136332 SCANS=6608 58.064709 16.362 79.020973 1.545 98.005348 5.496 99.013222 4.477 100.021172 1.246 137.022797 7.195 142.004745 2.258 145.06398 1.46 155.048904 6.459 173.524872 2.052 179.0336 2.071 183.044144 5.058 201.054688 33.181 201.075867 1.347 206.071701 1.452 221.083252 1.374 223.097672 4.152 227.092422 1.734 228.100235 3.385 244.027435 1.443 247.060883 1.284 248.070724 1.889 249.077087 5.833 251.092957 4.406 270.043915 1.334 271.051208 4.802 275.056488 2.267 276.064117 5.214 277.072174 16.535 278.080261 5.844 285.054443 12.986 286.062134 5.442 297.054657 7.428 299.070282 2.424 304.119019 1.258 306.135376 5.377 311.0336 11.413 312.065308 22.610001 313.049225 100.0 326.043549 1.339 326.081177 13.806 334.129822 3.816 340.095642 1.797 354.075592 34.941002 368.091827 10.635 END IONS BEGIN IONS TITLE=CCMSLIB00010136333 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136333 SCANS=6609 51.898983 1.921 51.901917 1.459 137.023468 5.999 173.515076 1.252 173.529297 2.085 173.532227 1.291 179.034073 3.317 183.04451 3.184 201.05481 41.686001 286.062073 2.541 305.066284 3.487 313.049408 31.202999 333.125 1.12 354.076782 2.235 368.091583 9.033 369.099152 13.824 431.127411 1.044 467.105438 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136334 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136334 SCANS=6610 58.065102 5.411 98.005775 2.948 99.013672 2.304 100.021584 0.826 137.023346 5.454 155.048294 1.037 173.521851 1.086 179.034058 2.075 183.044235 2.947 201.054779 23.290001 251.092743 1.044 271.051239 1.328 276.064636 3.223 277.071808 1.209 285.054474 6.585 286.062134 14.171 286.098602 0.729 297.058167 1.215 311.033508 3.265 312.065094 13.015 313.049011 100.0 326.083252 0.968 332.114838 0.803 333.122162 1.521 334.131805 1.016 340.095245 0.968 354.075195 31.898001 368.090912 15.085 369.099152 1.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136335 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136335 SCANS=6611 58.064709 16.362 98.005348 5.496 99.013222 4.477 100.021172 1.246 137.022797 7.195 142.004745 2.258 145.063217 1.46 155.048813 1.715 179.0336 2.071 183.043884 3.472 201.054459 8.557 201.075867 1.347 206.071701 1.452 221.083252 1.374 223.097672 4.152 227.092422 1.734 228.100235 3.385 244.027435 1.443 247.060883 1.284 248.070724 1.889 249.077087 5.833 251.092957 4.406 270.043915 1.334 271.051208 4.802 275.056488 2.267 276.064117 5.214 277.072235 16.535 278.080261 5.844 285.054443 12.986 286.062134 5.442 297.054657 7.428 299.070282 2.424 304.119019 1.258 306.135376 5.377 311.0336 11.413 312.065277 22.610001 313.049164 100.0 326.043549 1.339 326.081177 13.806 334.129822 3.816 340.095642 1.797 354.075592 34.941002 368.091827 10.635 END IONS BEGIN IONS TITLE=CCMSLIB00010136336 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136336 SCANS=6612 51.898983 1.921 51.901917 1.459 137.023468 5.999 173.515076 1.252 173.532227 1.291 179.034073 3.317 183.044678 1.132 201.054855 16.611 286.062073 2.541 305.066284 3.487 313.049316 31.202999 333.125 1.12 354.076782 2.235 368.091583 9.033 369.099152 13.824 431.127411 1.044 467.105347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136337 PEPMASS=467.105 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=MCE-DRUG NAME=VARLITINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1 INCHIAUX=UWXSAYUXVSFDBQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136337 SCANS=6613 58.065102 5.411 98.005775 2.948 99.013672 2.304 100.021584 0.826 137.023346 5.454 179.034058 2.075 183.044495 2.095 201.054932 6.324 251.092743 1.044 271.051239 1.328 276.064636 3.223 277.071808 1.209 285.054474 6.585 286.062134 14.171 286.098602 0.729 297.058167 1.215 311.033508 3.265 312.065033 13.015 313.04895 100.0 326.083252 0.968 332.114838 0.803 333.122162 1.521 334.131805 1.016 340.095245 0.968 354.075165 31.898001 368.090942 15.085 369.099152 1.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136338 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136338 SCANS=6614 43.017918 29.628 50.015179 0.137 51.022987 1.678 52.018242 0.162 52.030804 0.102 53.013477 0.132 53.03862 14.392 55.054081 0.518 57.013554 2.028 59.02919 0.699 63.022949 0.897 64.030838 0.134 67.017838 1.495 74.015121 0.377 75.022949 2.209 76.018196 1.04 76.030708 0.097 77.002205 0.313 80.049393 0.393 81.013519 0.134 81.033493 1.119 83.02916 3.762 83.048866 3.62 88.030769 2.162 89.038582 1.431 90.04641 0.629 92.049461 0.313 99.022942 1.129 102.033859 1.623 102.046486 0.1 103.041634 0.214 106.028778 0.425 108.044319 0.4 109.023956 0.459 109.028366 100.0 109.03183 1.203 109.035339 1.05 109.040123 0.1 109.04245 1.078 109.044823 12.934 109.046852 0.114 113.038658 0.105 115.054405 0.153 116.062119 0.117 119.029182 0.373 120.044426 2.496 129.04483 0.311 130.040009 3.322 131.060287 0.119 133.063354 1.388 137.039825 0.155 139.035461 0.743 139.054291 0.679 140.049561 0.272 140.062149 1.334 145.025986 0.095 147.035339 0.75 149.713272 0.098 149.71582 0.797 149.718262 0.202 159.034073 0.102 159.041718 19.429001 166.065323 2.391 167.073196 1.956 168.057144 0.351 168.068695 0.295 173.519958 0.268 173.524826 0.347 173.526672 0.131 173.532211 0.217 178.077972 0.93 194.060272 0.944 194.071518 0.673 195.068253 0.748 195.0793 0.464 206.084167 0.125 207.060822 0.179 209.071457 0.106 222.066895 0.219 223.074554 1.309 227.067047 0.136 241.084869 1.629 246.065063 0.101 273.06366 0.134 290.091339 0.266 382.11731 2.668 400.127075 9.072 END IONS BEGIN IONS TITLE=CCMSLIB00010136339 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136339 SCANS=6615 43.017769 1.248 53.038448 0.776 55.054081 0.878 80.049286 0.666 83.048866 6.136 88.030518 0.465 108.044144 0.484 109.028267 100.0 109.035896 1.78 109.04245 1.828 109.04528 0.747 120.044472 1.012 130.039978 4.013 133.063354 2.353 140.062042 0.432 159.041779 17.888 166.065247 0.835 167.073288 1.43 168.069138 0.374 173.519958 0.454 173.525909 0.52 173.532211 0.367 178.077927 0.88 195.068375 1.269 222.066925 0.372 223.074814 1.368 241.084854 2.762 290.091339 0.451 382.117737 4.524 400.127075 15.379 END IONS BEGIN IONS TITLE=CCMSLIB00010136340 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136340 SCANS=6616 43.017769 1.248 53.038448 0.776 55.054077 0.878 80.049286 0.666 83.048897 3.705 88.030518 0.465 108.044167 0.484 109.028259 100.0 109.035896 1.78 109.04245 1.828 109.045135 0.566 120.044334 1.012 130.039932 2.44 133.063431 2.353 140.062042 0.432 159.041763 17.888 166.065247 0.835 167.073288 1.43 168.069138 0.374 173.520004 0.409 178.077927 0.88 195.06842 1.269 222.066925 0.372 223.074768 1.368 382.117554 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010136341 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136341 SCANS=6617 83.048691 14.782 109.027954 20.112 159.041641 2.23 173.526733 3.38 173.532211 2.388 241.08432 17.959999 290.091339 2.936 382.116364 17.983999 400.127075 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136342 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136342 SCANS=6618 55.054089 0.883 83.04892 7.038 108.044113 0.525 109.02829 100.0 109.035889 1.609 109.045395 0.857 120.04483 0.452 130.039993 4.603 133.063156 1.297 159.041794 15.848 173.519913 0.521 173.52507 0.593 195.068237 0.526 223.074905 0.87 241.085495 2.645 382.118622 5.188 END IONS BEGIN IONS TITLE=CCMSLIB00010136343 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136343 SCANS=6619 43.017765 1.248 53.038464 0.776 55.054081 0.878 80.049286 0.666 83.048904 3.705 88.030518 0.465 108.044167 0.484 109.028275 100.0 109.035912 1.78 109.042519 1.828 120.044334 1.012 130.039963 2.44 133.063553 2.353 140.062042 0.432 159.041794 17.888 166.065369 0.835 167.073242 1.43 168.069138 0.374 178.078064 0.88 195.06842 1.269 222.066925 0.372 223.07489 1.368 382.117401 0.755 END IONS BEGIN IONS TITLE=CCMSLIB00010136344 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136344 SCANS=6620 83.048737 14.782 109.028023 20.112 159.041641 2.23 173.532211 2.388 241.084473 17.959999 290.091339 2.936 382.116974 17.983999 400.127167 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136345 PEPMASS=400.127 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=MCE-DRUG NAME=NP-G2-044 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1 INCHI=InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28) INCHIAUX=XLLRLAABUFOJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136345 SCANS=6621 55.054089 0.883 83.048927 7.038 108.044113 0.525 109.028305 100.0 109.035851 1.609 109.045395 0.857 120.04483 0.452 130.039993 4.603 133.063217 1.297 159.041809 15.848 173.52507 0.593 195.068237 0.526 223.075012 0.87 241.085587 2.645 382.118713 5.188 END IONS BEGIN IONS TITLE=CCMSLIB00010136346 PEPMASS=433.162 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=MCE-DRUG NAME=PF-04937319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)c2cc3c(cc(C)o3)c(Oc3cnc(C(=O)N(C)C)nc3)c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136346 SCANS=6622 40.026386 0.655 41.038673 1.856 42.042034 0.429 43.017723 1.085 44.049324 13.916 51.022991 3.6 52.026352 0.537 53.038628 2.028 55.053932 1.194 57.033291 1.195 61.028278 0.99 63.022942 1.248 65.038597 14.016 66.033463 1.62 66.041946 3.248 67.054245 0.82 69.033195 4.398 72.044044 2.714 77.038589 7.801 78.041931 2.171 78.04641 5.902 79.049782 2.203 79.054222 5.009 80.057602 1.836 83.048866 1.269 85.028191 1.304 91.054245 32.465 92.057594 13.086 92.062042 0.643 93.069916 1.222 94.073257 0.44 95.049164 8.237 96.052521 2.779 101.038506 0.901 102.046417 0.524 103.054245 4.321 104.05761 2.332 104.062065 6.897 105.044754 1.491 105.065445 3.015 105.069893 6.362 106.073288 2.76 107.08551 31.743999 108.088829 14.769 109.064819 3.464 110.068253 1.392 111.04351 1.095 111.054909 3.246 115.054199 1.973 116.057625 1.772 117.069901 3.651 118.073273 3.521 119.060425 0.831 119.085487 76.836998 119.087662 1.06 119.090591 0.646 120.088806 41.541 120.091476 1.253 129.033249 31.458 129.054276 1.519 134.068192 0.397 135.080261 12.101 136.083557 7.91 142.064835 1.887 145.064758 1.169 147.064957 1.707 149.714935 2.598 149.718109 0.976 159.042267 0.78 168.076736 2.613 169.052353 1.023 169.076202 2.487 170.059998 5.579 172.051941 1.22 173.518265 0.946 173.523605 1.439 173.530243 1.118 185.059769 4.82 186.054962 1.155 195.05574 1.719 197.047913 0.961 197.070953 7.28 198.054947 5.979 200.070221 0.854 210.05513 1.925 212.07103 0.896 214.049973 3.684 223.050354 1.706 225.066208 24.268 226.050293 1.301 239.082138 2.375 241.062042 1.291 242.045837 1.25 243.077209 2.643 251.04567 0.93 252.054001 0.978 253.061081 9.705 269.056458 1.437 271.071747 6.704 282.142334 1.155 287.066315 0.905 296.103943 7.432 299.065918 0.84 305.104004 1.736 315.061188 3.699 324.097809 0.767 332.114136 1.127 342.083832 0.743 342.108307 100.0 433.16214 6.1 END IONS BEGIN IONS TITLE=CCMSLIB00010136347 PEPMASS=433.162 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=MCE-DRUG NAME=PF-04937319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)c2cc3c(cc(C)o3)c(Oc3cnc(C(=O)N(C)C)nc3)c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136347 SCANS=6623 43.017723 1.384 44.049324 17.753 55.053932 1.523 57.033291 1.525 61.028278 1.262 66.033463 2.067 69.033195 5.61 72.044044 3.462 83.048866 1.618 85.028191 1.664 91.053886 4.022 92.057259 1.116 101.038506 1.149 105.069611 1.206 107.085228 14.456 108.088562 7.042 109.064568 0.992 111.04351 1.397 111.054909 4.141 115.053986 1.807 119.085129 42.342999 120.088516 24.250999 129.033249 40.131001 129.054276 1.938 135.080078 15.437 136.083435 10.091 142.064835 2.407 145.064758 1.491 147.064957 2.178 159.042267 0.995 168.076736 3.333 169.052353 1.306 169.076202 3.173 170.059998 7.117 172.051941 1.556 173.518265 1.207 173.523697 1.677 173.530243 1.426 185.059769 6.148 186.054962 1.473 195.05574 2.194 197.047913 1.226 197.070953 9.287 198.054947 7.627 200.070221 1.089 210.05513 2.456 212.07103 1.142 214.049973 4.7 223.050354 2.176 225.066208 30.958 226.050293 1.66 239.082138 3.03 241.062042 1.647 242.045837 1.595 243.077209 3.372 251.04567 1.187 252.054001 1.247 253.061081 12.381 269.056458 1.833 271.071747 8.552 282.142334 1.473 296.103943 9.481 299.065918 1.072 305.104004 2.214 332.114136 1.438 342.108429 100.0 433.16214 7.782 END IONS BEGIN IONS TITLE=CCMSLIB00010136348 PEPMASS=433.162 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=MCE-DRUG NAME=PF-04937319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)c2cc3c(cc(C)o3)c(Oc3cnc(C(=O)N(C)C)nc3)c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136348 SCANS=6624 43.017723 3.448 44.049324 44.237 55.053932 3.796 57.033291 3.799 61.028278 3.146 66.033463 5.15 69.033188 13.98 72.044044 8.627 83.048813 4.032 85.028191 4.146 91.053886 10.021 92.057259 2.781 101.038506 2.863 105.069611 3.005 107.085228 36.021999 108.088562 17.548 109.064568 2.471 111.054909 10.319 115.053986 4.502 119.085236 65.235001 120.088631 37.389 129.033249 100.0 135.080185 12.711 136.083527 7.597 142.064835 5.998 145.064758 3.717 159.042267 2.48 168.076736 8.305 169.052353 3.253 169.076202 7.906 170.059998 17.735001 172.051941 3.879 173.518265 3.008 185.059769 15.32 186.054962 3.67 195.05574 5.466 197.047913 3.055 197.070953 23.141001 198.054947 19.004999 200.070221 2.714 210.05513 6.12 212.07103 2.847 214.049973 11.711 223.050354 5.423 225.066208 77.142998 226.050293 4.137 239.082138 7.551 241.062042 4.103 242.045837 3.974 243.077209 8.402 251.04567 2.957 252.054001 3.108 253.061172 30.851999 269.056458 4.567 271.071899 21.309999 296.103912 23.625 299.065918 2.672 305.104004 5.517 332.114136 3.584 342.108734 19.33 END IONS BEGIN IONS TITLE=CCMSLIB00010136349 PEPMASS=433.162 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=MCE-DRUG NAME=PF-04937319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)c2cc3c(cc(C)o3)c(Oc3cnc(C(=O)N(C)C)nc3)c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136349 SCANS=6625 69.033264 3.014 83.048935 1.322 107.085213 1.763 111.04351 1.397 119.085121 41.493 120.088524 22.778 129.054321 1.938 135.080048 15.437 136.08345 10.091 147.065018 1.281 173.523697 1.677 253.060303 1.388 271.070679 1.29 296.104095 2.449 342.108459 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136350 PEPMASS=433.162 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=MCE-DRUG NAME=PF-04937319 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)c2cc3c(cc(C)o3)c(Oc3cnc(C(=O)N(C)C)nc3)c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136350 SCANS=6626 69.033096 1.78 119.085075 52.408001 120.088448 30.014999 129.054245 2.366 135.080063 15.126 136.083389 9.086 147.064926 2.695 173.530243 1.766 282.142334 1.823 342.108337 100.0 433.16214 9.631 END IONS BEGIN IONS TITLE=CCMSLIB00010136351 PEPMASS=364.113 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=MCE-DRUG NAME=Rufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136351 SCANS=6627 40.455666 0.817 40.457802 1.12 42.03389 5.999 43.041725 0.71 44.049561 0.868 44.979401 1.877 53.002209 0.349 56.049484 4.077 57.057316 1.213 58.065105 53.872002 58.067932 0.843 68.979301 0.598 70.060722 0.669 70.065071 14.869 72.080666 3.63 75.022858 1.437 76.018097 0.547 82.065079 2.198 84.080666 2.872 85.0886 1.274 95.029121 0.322 98.040146 0.321 98.083824 0.856 102.03376 0.436 104.012978 1.136 107.029121 0.577 108.024361 0.405 113.039665 0.788 116.049423 0.587 118.99501 0.336 120.044334 0.424 122.040016 5.692 123.023987 0.534 123.035255 0.496 124.985519 0.334 129.044647 0.807 134.04007 0.823 134.06015 0.463 139.001221 1.005 143.060349 5.475 146.00589 10.222 147.047897 0.735 149.713699 0.955 149.715668 2.049 149.718262 0.573 150.031372 0.328 150.034958 15.748 151.996506 0.686 152.050613 0.34 155.060333 0.325 160.021469 1.273 162.035187 0.436 163.042816 0.631 164.016495 0.582 166.012207 12.873 166.996384 0.452 167.020035 1.029 171.055374 0.442 173.016891 1.373 173.051041 0.545 173.517868 0.783 173.523529 1.065 173.525986 1.024 174.000977 1.846 174.058823 2.994 175.042786 0.342 179.007538 0.398 180.02803 0.336 187.032547 11.579 189.046036 1.23 191.061676 0.458 192.015366 0.593 193.023117 2.639 193.986221 0.501 194.007111 23.605 195.014938 0.85 201.011963 0.715 201.047226 0.71 202.053802 10.36 202.074692 0.543 203.06189 1.68 205.022675 0.541 205.043182 1.459 206.007187 1.913 206.028168 0.527 206.031021 0.542 207.01503 0.938 207.018097 0.538 207.038925 15.787 207.061295 0.558 208.022858 0.984 209.01799 0.37 210.025818 0.406 215.027649 15.876 215.062531 1.396 217.023132 1.167 217.076859 1.089 220.010208 1.072 220.022659 0.426 221.018356 9.933 221.030731 2.303 222.038773 0.627 229.04332 0.522 229.077423 2.408 233.018173 1.545 234.026138 1.604 235.019485 0.465 235.028305 0.436 235.033768 72.776001 235.045593 0.922 236.041321 0.693 242.074722 1.117 243.059052 1.473 246.026047 0.335 247.033707 2.271 248.041931 0.859 249.049438 6.307 255.048294 0.479 257.06189 0.625 263.04837 0.408 263.064941 100.0 263.078247 0.384 263.08139 0.756 270.070007 0.799 270.106689 0.812 272.085297 0.711 275.05365 0.989 275.065186 0.615 277.081085 0.472 284.050079 0.737 288.044617 0.806 288.079651 1.015 300.116608 0.323 303.046936 1.021 303.084076 3.819 318.107147 4.754 320.100677 0.383 320.122711 71.304001 320.145111 0.395 364.112183 54.925999 END IONS BEGIN IONS TITLE=CCMSLIB00010136352 PEPMASS=364.113 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=MCE-DRUG NAME=Rufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136352 SCANS=6628 40.455666 1.122 40.457802 1.539 42.03389 8.244 43.041729 0.897 44.049572 1.193 56.049473 5.602 57.057297 1.667 58.065094 74.025002 58.067932 1.159 70.060722 0.92 70.065063 20.431 72.080643 4.988 82.065071 3.02 84.08062 3.947 85.088638 1.212 98.083832 1.176 143.060196 1.726 146.006058 3.192 149.713974 1.312 150.034958 1.422 166.012222 5.167 173.517868 1.076 173.525696 1.407 174.001205 1.454 174.058578 1.619 187.032578 11.333 189.046356 1.074 193.023376 2.283 193.986221 0.689 194.007156 21.747 201.012314 0.861 201.047226 0.976 202.053833 14.235 202.074692 0.747 203.062256 2.308 205.022675 0.743 205.043213 2.004 206.007202 2.629 206.028168 0.724 207.018097 0.739 207.039001 21.691999 207.061295 0.767 208.022797 1.352 215.027771 21.813999 215.063354 1.919 217.022293 0.958 217.076752 1.497 220.009323 0.694 221.018738 13.649 222.03891 0.862 229.04332 0.718 229.077423 3.309 233.018265 2.123 234.026505 2.204 235.033966 100.0 236.041122 0.952 242.074722 1.535 243.059219 2.024 247.033615 3.121 248.042191 1.18 249.049606 8.666 255.048294 0.659 257.06189 0.859 263.065063 78.442001 270.070007 1.098 270.106689 1.116 272.084869 0.977 275.05365 1.36 277.081329 0.649 284.050079 1.013 288.044617 1.108 288.079651 1.394 303.046936 1.403 303.08429 5.247 318.106873 3.766 320.122742 96.538002 364.112183 75.472 END IONS BEGIN IONS TITLE=CCMSLIB00010136353 PEPMASS=364.113 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=MCE-DRUG NAME=Rufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136353 SCANS=6629 40.455666 1.162 40.457802 1.594 58.064884 1.344 263.064728 10.797 318.106445 1.076 320.122681 100.0 364.112183 78.178001 END IONS BEGIN IONS TITLE=CCMSLIB00010136354 PEPMASS=364.113 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=MCE-DRUG NAME=Rufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136354 SCANS=6630 42.03389 8.244 43.041729 0.897 44.049572 1.193 56.049473 5.602 57.057297 1.667 58.065121 74.025002 58.067932 1.159 70.060722 0.92 70.065079 20.431 72.08065 4.988 82.065071 3.02 84.080734 3.947 85.088638 1.212 98.083832 1.176 143.060196 1.726 146.006058 3.192 149.713974 1.312 150.034958 1.422 166.012222 5.167 173.517868 1.076 174.001205 1.454 174.058578 1.619 187.032578 11.333 189.046356 1.074 193.023376 2.283 193.986221 0.689 194.007156 21.747 201.012314 0.861 201.047226 0.976 202.053833 14.235 202.074692 0.747 203.062256 2.308 205.022675 0.743 205.043213 2.004 206.007202 2.629 206.028168 0.724 207.018097 0.739 207.039001 21.691999 207.061295 0.767 208.022797 1.352 215.027771 21.813999 215.063354 1.919 217.022293 0.958 217.076752 1.497 220.009323 0.694 221.018738 13.649 222.03891 0.862 229.04332 0.718 229.077423 3.309 233.018265 2.123 234.026505 2.204 235.033966 100.0 236.041122 0.952 242.074722 1.535 243.059219 2.024 247.033615 3.121 248.042191 1.18 249.049698 8.666 255.048294 0.659 257.06189 0.859 263.065216 78.442001 270.070007 1.098 270.106689 1.116 275.05365 1.36 277.081329 0.649 284.050079 1.013 288.044617 1.108 288.079651 1.394 303.046936 1.403 303.08429 5.247 320.12204 0.991 END IONS BEGIN IONS TITLE=CCMSLIB00010136355 PEPMASS=364.113 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=MCE-DRUG NAME=Rufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136355 SCANS=6631 58.064888 9.539 70.064865 1.969 72.080589 1.138 84.080391 2.097 173.525696 1.531 235.033737 1.956 249.04924 2.571 263.064911 58.708 272.084869 1.063 318.106995 4.099 320.122833 100.0 364.112244 14.634 END IONS BEGIN IONS TITLE=CCMSLIB00010136356 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136356 SCANS=6632 44.049454 2.515 44.681358 1.778 56.049278 2.291 58.064892 3.953 58.994949 3.394 67.041359 6.627 70.064804 6.122 71.048843 7.119 74.005859 2.522 78.03373 0.921 80.049301 1.515 82.064774 61.884998 83.060036 8.146 84.997993 1.182 86.005737 1.696 89.038567 0.703 90.033875 0.814 93.044662 2.215 98.005852 1.451 99.985115 0.869 100.07547 2.581 104.049416 2.073 105.044647 0.978 114.091057 2.027 116.049416 5.401 117.04467 2.869 125.016655 2.319 129.011627 1.021 129.044662 3.897 130.039917 0.951 130.064987 0.783 131.047791 1.757 131.060364 1.92 133.063461 0.736 134.060043 2.226 135.001114 1.148 135.055267 2.04 140.049362 1.17 141.044815 0.838 142.052505 3.608 143.060257 8.78 144.055557 1.041 145.039551 1.724 147.001114 1.221 148.086731 1.737 149.01683 1.813 149.710648 0.688 149.712997 2.27 149.715683 4.136 149.718307 2.748 149.722092 0.723 153.01152 0.854 155.060287 2.472 156.055542 11.203 156.068085 1.631 157.063431 14.043 157.076035 0.954 161.070862 2.237 163.050201 1.513 167.060471 1.182 168.055603 0.924 170.07132 1.459 172.050415 2.508 173.016968 1.741 173.518448 1.784 173.521866 2.718 173.523895 2.433 173.526169 1.975 174.012161 12.099 174.024521 0.822 174.066208 1.163 175.019897 1.689 181.063461 2.129 182.071228 4.267 183.066528 0.961 183.079163 5.965 184.050476 0.664 185.045761 0.74 185.058334 2.695 185.070816 1.044 186.066467 2.022 187.032516 1.123 190.043411 0.625 192.022858 0.697 194.071335 1.533 198.066376 0.758 199.03244 0.814 200.02774 3.649 200.082291 2.561 201.035599 8.537 202.007034 12.415 204.02272 1.688 207.079163 1.263 208.074646 0.74 209.082611 0.865 210.066498 1.096 211.0616 5.155 211.074203 2.273 212.027847 0.841 213.035751 3.104 214.043533 6.108 215.038513 0.773 216.046494 0.979 217.054398 3.275 218.038528 3.866 219.033737 8.447 220.0177 4.806 224.069382 0.83 224.082077 0.756 226.04332 2.556 228.022552 2.12 229.054718 3.867 230.038345 1.669 231.03389 12.026 234.090195 0.97 236.069473 0.71 237.076935 2.033 240.058838 0.657 241.03064 3.295 241.054443 5.22 242.038437 4.137 243.033707 49.316002 244.041489 0.683 244.053802 5.292 245.049271 41.335999 246.033264 1.656 251.038849 0.628 253.054276 0.674 255.03363 0.854 256.017578 0.846 256.053528 0.687 257.049133 29.236 261.076935 0.715 262.084717 1.182 267.070038 7.33 268.054047 1.889 269.049316 100.0 269.08548 0.818 271.064758 3.095 274.076111 5.068 283.064453 2.289 295.064941 50.323002 300.091766 6.666 301.076172 3.26 326.106842 3.591 332.117737 52.326 358.133026 48.285999 384.1138 6.493 402.123444 91.734001 END IONS BEGIN IONS TITLE=CCMSLIB00010136357 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136357 SCANS=6633 44.049454 2.742 44.681358 1.938 56.049278 2.497 58.064892 4.309 58.994724 1.801 67.041359 7.224 70.064804 6.674 71.048843 7.76 80.049301 1.652 82.064774 67.460999 83.060036 8.88 86.005592 1.849 100.07547 2.814 114.091057 2.209 125.016594 2.528 134.06015 1.91 143.060089 9.571 148.086731 1.894 156.055435 1.839 163.050339 1.649 172.050049 2.036 173.518448 1.945 173.520737 2.963 173.523331 2.13 182.070908 3.299 185.057907 1.53 186.066528 2.205 200.027771 2.793 200.082291 2.791 201.035492 3.105 204.02269 1.84 211.074356 2.255 217.054504 2.784 218.038712 3.377 219.033768 9.209 220.017929 2.753 226.043045 2.786 228.022217 2.311 229.054825 4.215 231.03392 13.109 237.076233 1.556 241.05455 5.691 243.033722 53.759998 244.05336 2.35 245.049271 22.24 257.049164 17.309 267.070282 7.99 269.049408 83.852997 271.064758 3.374 274.076111 5.525 283.064453 2.495 295.065063 51.865002 300.091766 7.267 301.076172 3.554 326.106842 3.915 332.117859 57.041 358.133026 52.637001 384.1138 7.078 402.123444 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136358 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136358 SCANS=6634 44.049454 3.27 56.049328 2.978 58.064976 5.139 58.994724 2.148 67.041405 8.616 70.06488 7.959 71.048912 9.254 80.049301 1.97 82.064819 80.450996 83.060066 10.59 86.005592 2.204 100.075401 3.356 114.091057 2.635 125.016594 3.014 134.06015 2.278 143.060181 11.414 148.086731 2.259 156.055435 2.193 163.050339 1.966 172.050049 2.428 173.521271 3.533 182.070908 3.935 185.057907 1.825 186.066528 2.629 200.027771 3.331 200.081924 3.329 201.035492 3.703 204.02269 2.195 211.074356 2.689 217.05481 3.32 218.038712 4.027 219.033829 10.982 220.017929 3.284 226.043045 3.323 228.022217 2.756 229.054825 5.027 231.033997 15.634 237.076233 1.856 241.054504 6.787 243.033783 64.112 245.049576 10.602 257.049347 20.642 267.070465 9.529 269.049561 100.0 271.065186 3.538 274.076233 6.589 295.065308 19.002001 300.091583 2.124 301.076355 4.238 332.118286 25.348 402.124786 1.944 END IONS BEGIN IONS TITLE=CCMSLIB00010136359 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136359 SCANS=6635 44.681358 1.938 82.064819 6.625 173.518448 1.945 245.049118 8.132 269.049591 2.532 295.064697 9.281 300.09079 1.852 326.106812 3.915 358.133087 52.637001 384.115509 2.163 402.123413 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136360 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136360 SCANS=6636 56.04921 2.974 58.064743 4.273 67.041176 3.361 70.06469 7.381 71.048775 11.598 82.064713 100.0 83.05999 7.693 100.075577 3.165 143.05983 5.157 173.519974 3.576 173.523331 3.632 200.082901 2.775 217.054108 3.71 219.033524 3.575 231.033676 5.821 241.054596 7.968 243.033447 20.865999 244.05336 4.007 245.049194 37.925999 257.04895 29.110001 267.070007 9.101 269.049133 85.212997 271.064392 5.753 274.075745 3.685 283.064453 4.254 295.065033 88.445999 300.092041 12.392 301.075897 4.201 326.106934 2.938 332.117706 97.272003 358.132294 7.75 384.113281 12.07 402.123505 37.188999 END IONS BEGIN IONS TITLE=CCMSLIB00010136361 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136361 SCANS=6637 44.049454 3.27 56.049328 2.978 58.064976 5.139 58.994724 2.148 67.041405 8.616 70.06488 7.959 71.048904 9.254 80.049301 1.97 82.064842 80.450996 83.060089 10.59 86.005592 2.204 100.075401 3.356 114.091057 2.635 125.016594 3.014 134.06015 2.278 143.060257 11.414 148.086731 2.259 156.055435 2.193 163.050339 1.966 172.050049 2.428 173.521759 2.426 182.070908 3.935 185.057907 1.825 186.066528 2.629 200.027771 3.331 200.081924 3.329 201.035492 3.703 204.02269 2.195 211.074356 2.689 217.05481 3.32 218.038712 4.027 219.033997 10.982 220.017929 3.284 226.043045 3.323 228.022217 2.756 229.054825 5.027 231.034027 15.634 237.076233 1.856 241.054504 6.787 243.033813 64.112 245.049576 10.602 257.049377 20.642 267.070374 9.529 269.049622 100.0 271.065186 3.538 274.076233 6.589 295.065369 19.002001 300.091583 2.124 301.076355 4.238 332.118347 25.348 402.124786 1.944 END IONS BEGIN IONS TITLE=CCMSLIB00010136362 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136362 SCANS=6638 44.681358 1.938 82.064819 6.625 245.049042 8.132 269.049591 2.532 295.064728 9.281 300.09079 1.852 326.106812 3.915 358.133209 52.637001 384.115509 2.163 402.123474 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136363 PEPMASS=402.123 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=MCE-DRUG NAME=Voreloxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1 INCHIAUX=XZAFZXJXZHRNAQ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136363 SCANS=6639 56.04921 2.974 58.064743 4.273 67.041176 3.361 70.06469 7.381 71.048698 11.598 82.064667 100.0 83.059898 7.693 100.075577 3.165 143.05983 5.157 173.523331 3.632 200.082901 2.775 217.054108 3.71 219.033524 3.575 231.033676 5.821 241.054596 7.968 243.033524 20.865999 244.05336 4.007 245.049026 37.925999 257.048828 29.110001 267.069641 9.101 269.049042 85.212997 271.064392 5.753 274.075745 3.685 283.064453 4.254 295.06485 88.445999 300.091766 12.392 301.075897 4.201 326.106934 2.938 332.117554 97.272003 358.132294 7.75 384.113281 12.07 402.123291 37.188999 END IONS BEGIN IONS TITLE=CCMSLIB00010136364 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136364 SCANS=6640 41.038639 1.157 41.267467 0.269 44.013203 0.254 50.015118 0.779 51.022938 3.149 52.03075 1.555 53.038593 0.829 55.01786 0.949 56.049206 0.398 58.768959 0.179 62.015045 0.364 63.022896 2.545 65.038536 24.427999 67.017769 0.413 68.025604 0.263 68.049423 0.696 69.033394 0.354 76.030716 0.371 77.038506 4.285 78.033745 0.407 78.046341 12.047 79.054176 1.016 80.049385 0.547 82.028664 1.17 84.044205 0.474 87.022881 0.441 89.038521 0.484 90.046333 0.186 91.054161 52.080002 91.056732 0.682 95.049065 6.894 96.044312 1.301 98.015022 0.18 102.046318 0.389 103.054153 10.918 104.049438 1.078 104.061958 24.679001 104.066132 0.313 104.069984 0.386 105.033455 0.45 105.04464 1.14 105.069794 4.261 106.028717 0.2 107.029106 0.231 107.04911 3.426 111.022911 0.399 113.038513 0.215 114.054932 0.23 115.054169 8.546 116.062035 0.484 117.057213 0.548 117.069763 0.397 118.065033 3.128 119.049049 0.198 120.044342 3.181 123.022797 0.183 124.039223 8.732 126.046341 0.399 128.061996 0.894 129.069763 0.388 130.065094 0.47 131.049072 4.595 131.085403 0.445 132.044342 0.806 132.080673 0.197 133.0522 1.103 135.022949 0.194 139.054214 5.494 140.049393 0.23 140.062057 0.253 141.069839 3.884 142.065094 0.237 143.072922 1.334 143.085526 0.291 144.056931 0.304 145.064865 0.327 148.03923 1.864 149.707596 0.368 149.712173 0.192 149.715012 0.974 149.71759 0.651 149.720917 0.489 149.728607 0.288 150.046432 0.56 152.061996 2.437 153.057236 0.373 153.069809 2.095 154.077393 0.214 155.072861 0.26 155.085434 0.235 156.080887 0.26 158.09639 3.248 160.039291 0.671 161.038559 0.439 161.047104 0.505 162.04631 0.39 163.054245 4.458 163.066635 3.994 164.062073 16.726999 164.066177 0.19 165.061569 0.744 165.069885 100.0 165.073029 0.893 165.077194 0.57 165.080475 0.312 166.077728 36.362999 166.085846 0.191 167.073044 0.759 167.085541 0.287 168.056976 0.466 168.080826 1.316 169.064774 0.251 173.517227 0.453 173.521255 0.8 173.523727 1.128 173.526443 0.766 173.530609 0.941 174.04657 0.299 176.06218 2.179 177.069992 0.328 178.077789 7.269 179.085602 5.317 180.080872 0.888 180.093369 0.57 181.064835 0.612 181.088623 0.571 181.101257 6.46 182.060104 0.368 185.038589 0.261 185.083481 0.306 186.046448 0.582 186.055069 0.17 186.086197 0.194 186.091415 16.311001 187.054306 3.282 187.066727 0.362 188.062119 1.785 189.069916 6.449 190.065155 0.757 190.077728 1.256 191.072922 0.952 191.085587 2.499 192.093353 0.339 193.064896 0.814 194.064178 0.177 194.072693 20.726999 195.0802 0.274 196.112228 0.52 200.062103 0.239 203.07312 0.23 203.085144 0.411 204.080811 0.326 204.093704 1.152 205.101318 2.322 206.072662 0.277 206.096466 0.726 207.080627 3.383 208.075623 0.225 208.088425 1.378 209.083771 1.37 209.096207 48.467999 210.067688 0.231 210.090988 0.191 213.069778 0.202 214.065201 0.224 216.080963 0.377 217.064957 0.589 217.088852 0.343 219.067947 0.589 224.107254 1.122 225.09082 0.295 233.083694 0.254 234.067673 0.275 234.091522 2.728 234.127945 0.284 235.061783 0.337 235.0755 65.816002 236.070663 0.36 237.078552 1.725 248.07135 0.365 252.10202 31.441999 270.112823 0.706 290.118683 2.067 308.157196 0.491 335.13974 0.975 363.134949 0.525 568.238281 3.003 END IONS BEGIN IONS TITLE=CCMSLIB00010136365 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136365 SCANS=6641 56.049206 3.224 78.046196 8.076 84.044205 3.841 91.054108 9.194 103.054153 6.754 104.061859 100.0 104.069984 3.122 105.069695 24.825001 115.053947 4.545 148.039276 4.659 158.096466 3.278 163.066635 32.339001 165.069855 3.673 166.077896 5.988 173.517227 3.667 173.520798 6.478 173.526657 6.204 173.530609 7.62 179.085831 7.023 181.101562 10.043 186.091507 52.280998 191.085938 3.205 194.073135 5.169 203.085144 3.332 204.093704 9.326 205.101318 18.806 207.081177 7.145 209.096436 49.098999 224.107407 9.085 235.075821 37.129002 248.07135 2.955 252.102509 59.597 270.112823 5.719 290.118683 16.735001 308.157196 3.973 335.13974 7.895 363.134949 4.249 568.238281 24.319 END IONS BEGIN IONS TITLE=CCMSLIB00010136366 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136366 SCANS=6642 56.049206 3.224 78.046196 8.076 84.04422 3.841 91.053986 9.194 103.054153 6.754 104.061882 100.0 105.069717 24.825001 115.053947 4.545 148.039337 4.659 158.096466 3.278 163.06665 32.339001 165.069855 3.673 166.077896 5.988 173.530106 7.62 179.085831 7.023 181.101364 10.043 186.091599 23.398001 191.085938 3.205 194.073135 5.169 203.085144 3.332 205.101929 3.146 207.080719 7.145 209.096481 32.820999 224.107529 7.877 235.075912 27.393999 248.07135 2.955 252.102646 22.573999 290.118835 7.724 END IONS BEGIN IONS TITLE=CCMSLIB00010136367 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136367 SCANS=6643 173.526657 25.511999 173.531403 19.886999 308.157196 16.337 363.135681 17.474001 568.238281 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136368 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136368 SCANS=6644 84.044182 5.102 91.054451 5.256 104.061829 93.364998 104.069984 5.239 105.069679 39.724998 148.0392 5.922 163.066589 29.202999 173.517227 6.153 173.520798 10.87 181.10199 7.716 186.091476 87.723999 204.093704 15.648 205.101212 31.555 207.082245 5.221 209.09639 82.385002 224.107285 15.243 235.07576 62.299 252.102448 100.0 270.112823 9.596 290.118622 28.08 335.13974 13.247 363.134064 5.988 END IONS BEGIN IONS TITLE=CCMSLIB00010136369 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136369 SCANS=6645 78.046196 8.076 91.054054 6.619 103.05426 6.327 104.061943 100.0 105.069778 24.825001 115.053947 4.545 148.03949 4.659 158.096649 2.924 163.066696 31.398001 165.069855 3.673 166.078247 5.223 173.53006 7.62 179.086014 7.023 181.101654 9.546 186.091782 23.398001 194.073135 5.169 203.085144 3.332 205.101929 3.146 207.08075 7.145 209.096527 32.820999 224.107758 7.877 235.076019 27.393999 248.07135 2.955 252.102905 22.573999 290.119141 7.724 END IONS BEGIN IONS TITLE=CCMSLIB00010136370 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136370 SCANS=6646 173.531403 19.886999 308.157196 16.337 363.135681 17.474001 568.237732 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136371 PEPMASS=568.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mezigdomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 INCHIAUX=YTINZZFBHWSAGL-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136371 SCANS=6647 91.054451 5.256 104.06192 93.364998 104.069984 5.239 105.069801 38.249001 148.039322 5.464 163.066696 29.202999 173.517227 6.153 186.091553 87.723999 204.093719 15.648 205.101288 31.555 209.096436 82.385002 224.107346 15.243 235.075729 62.299 252.102386 100.0 270.112549 5.491 290.118591 28.08 335.139618 13.247 363.134064 5.988 END IONS BEGIN IONS TITLE=CCMSLIB00010136372 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136372 SCANS=6648 51.022938 0.164 55.017872 0.124 56.049381 0.416 58.065014 6.435 59.531536 0.231 59.535019 0.195 63.022865 0.163 64.359306 0.3 64.363518 0.312 68.013039 1.813 70.06498 0.338 72.08062 1.049 78.046448 0.131 82.064964 1.168 84.080643 9.025 89.038536 0.125 91.054161 0.4 92.013123 0.145 95.049103 0.209 102.046303 0.238 103.054062 0.153 113.038467 0.176 115.054169 2.299 116.062012 0.179 117.057274 0.189 117.069778 1.143 118.065002 0.36 119.049118 0.124 127.035271 0.813 127.054268 0.171 128.061966 1.197 129.069794 4.715 130.064911 0.132 138.027466 0.361 139.054138 0.398 140.049438 0.585 141.069839 0.261 142.065048 0.133 143.049103 0.378 143.072968 0.282 144.056854 0.153 144.080734 0.158 145.064743 0.741 149.705704 0.193 149.712158 0.362 149.715927 1.225 149.718552 0.584 149.721008 0.157 149.723038 0.112 149.72551 0.269 149.731995 0.18 153.057236 0.209 153.069656 0.115 154.065063 1.963 155.049057 0.256 155.060257 0.334 155.072952 0.141 155.085358 0.157 156.080704 1.314 157.088608 0.536 158.033752 0.367 166.06514 0.527 167.072983 0.74 168.068253 0.27 168.080841 3.188 169.076126 0.406 170.060196 0.297 171.091614 0.161 172.112259 0.111 173.515076 0.265 173.521515 0.487 173.524017 0.564 173.526413 0.282 173.527725 0.441 173.533142 0.301 177.032211 1.144 179.060471 0.447 180.068329 0.344 180.080826 0.192 181.076141 1.12 182.060059 0.348 182.084061 0.538 182.096252 0.158 183.067963 0.129 183.091766 0.505 184.075714 0.291 185.107437 0.234 186.055054 0.226 187.016556 0.655 192.068405 0.122 194.047653 0.121 194.071396 0.31 195.079208 0.162 195.091705 0.902 196.087067 0.451 196.099564 0.745 197.071075 0.202 197.107681 0.641 199.086716 0.859 200.070755 0.14 201.102539 0.197 202.086258 0.327 205.07605 0.135 207.022827 0.349 207.079315 0.566 207.092972 0.282 208.087097 0.772 209.071167 0.138 209.094894 1.039 209.107681 4.671 210.078873 0.195 210.102722 0.356 210.115921 0.35 211.086823 1.314 211.11026 0.15 212.118362 0.376 213.102615 0.699 213.126465 0.447 222.102783 1.104 223.087021 0.127 223.110626 4.084 224.06749 0.352 224.118668 48.917999 225.102478 2.404 225.124802 0.214 226.13446 0.783 227.029602 7.227 227.066788 0.264 227.077347 0.281 227.081711 0.574 227.104904 0.16 227.11821 53.004002 227.131454 0.114 227.171585 0.38 235.1241 0.386 236.082077 0.122 236.119019 0.572 237.102448 0.16 238.077881 0.708 238.08934 0.697 238.128799 0.193 238.134323 100.0 238.191528 0.681 239.118057 0.188 239.142166 2.223 240.150116 1.323 241.133972 12.024 241.162262 0.252 250.134399 3.226 252.088943 0.244 252.105103 0.112 252.113556 19.979 252.146378 0.947 252.149796 0.228 253.133942 2.205 255.036057 0.348 255.060898 27.577 255.149353 0.288 264.150177 5.82 266.129547 4.486 266.164398 0.361 267.149139 0.396 268.145172 2.729 278.129547 0.863 279.160889 0.19 280.146118 0.582 281.176941 1.054 284.176483 1.289 292.145905 0.198 295.192627 1.672 296.087433 1.302 309.171112 0.333 522.197571 10.875 548.212952 0.378 579.255371 15.239 END IONS BEGIN IONS TITLE=CCMSLIB00010136373 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136373 SCANS=6649 56.049381 0.416 58.065014 6.435 59.531536 0.231 59.535019 0.195 64.359306 0.3 64.363518 0.312 70.06498 0.338 72.08062 1.049 82.064964 1.168 84.080643 9.025 149.718491 0.584 173.515076 0.265 173.520615 0.487 173.528458 0.441 173.533142 0.301 195.09108 0.183 197.107742 0.641 201.102539 0.197 207.092972 0.282 209.107803 4.671 210.115921 0.35 211.087051 0.917 212.118362 0.376 213.1035 0.238 213.126465 0.447 222.103043 0.308 223.111816 0.385 224.06749 0.352 224.118713 48.917999 225.102768 2.404 225.124802 0.214 226.134567 0.783 227.029739 7.227 227.066788 0.264 227.077347 0.281 227.118347 53.004002 227.171585 0.38 235.1241 0.386 236.119019 0.572 238.077881 0.708 238.08934 0.697 238.134369 100.0 238.191528 0.681 239.118057 0.188 239.142197 2.223 240.150146 1.323 241.134155 12.024 241.162262 0.252 250.134399 3.226 252.088943 0.244 252.113663 19.979 252.146378 0.947 253.134064 2.205 255.036057 0.348 255.060898 27.577 255.149353 0.288 264.150177 5.82 266.129547 4.486 266.164398 0.361 267.149139 0.396 268.145172 2.729 278.129547 0.863 279.160889 0.19 280.146118 0.582 281.176941 1.054 284.176483 1.289 292.145905 0.198 295.192627 1.672 296.087433 1.302 309.171112 0.333 522.197632 10.875 548.212952 0.378 579.255371 15.239 END IONS BEGIN IONS TITLE=CCMSLIB00010136374 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136374 SCANS=6650 56.049381 0.416 58.06498 6.435 59.531536 0.231 59.535019 0.195 70.064896 0.338 72.080597 1.049 82.064964 1.168 84.080597 6.277 149.718475 0.584 173.515076 0.265 173.533142 0.301 195.09108 0.183 197.107742 0.641 201.102539 0.197 207.092972 0.282 209.107819 4.671 210.115921 0.35 211.087051 0.917 212.118362 0.376 213.1035 0.238 213.126343 0.401 222.103043 0.308 223.111816 0.385 224.06749 0.352 224.118729 48.917999 225.102814 2.404 225.124802 0.214 226.134628 0.783 227.029739 7.227 227.118408 51.191002 235.1241 0.386 236.119019 0.572 238.077881 0.708 238.08934 0.697 238.134415 100.0 238.191528 0.681 239.118057 0.188 239.142288 1.043 240.150116 1.323 241.134247 11.367 250.134445 3.226 252.113754 19.979 252.146774 0.947 253.13414 2.205 255.036057 0.348 255.060974 27.577 264.150238 5.82 266.129547 4.486 266.164398 0.361 267.149139 0.396 268.145264 2.729 278.129913 0.863 279.160889 0.19 280.146118 0.582 281.177246 0.971 284.176758 0.235 292.145905 0.198 295.192841 1.55 296.086151 0.325 522.200317 0.818 END IONS BEGIN IONS TITLE=CCMSLIB00010136375 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136375 SCANS=6651 64.359306 1.968 64.363518 2.048 149.718521 2.347 173.520355 3.196 522.195374 5.552 579.255371 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136376 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136376 SCANS=6652 58.065063 8.726 70.065086 0.472 72.080643 1.452 82.064972 1.117 84.080673 17.028 173.520935 0.766 173.528458 0.832 209.107727 2.206 213.126572 0.844 224.118668 32.383999 225.102402 0.578 226.134491 1.401 227.029739 0.967 227.066788 0.498 227.077347 0.53 227.118271 100.0 227.171585 0.718 238.134277 74.487 239.142151 4.194 240.150299 0.533 241.134064 22.684999 241.162262 0.475 250.134186 1.588 252.088943 0.46 252.113541 25.66 252.145355 0.683 253.133942 2.955 255.06073 22.363001 255.149353 0.542 264.149933 3.08 266.129517 4.618 268.14502 3.371 278.128845 0.849 281.176666 1.988 284.176422 2.432 295.192444 3.154 296.087738 2.456 309.171112 0.629 522.197571 20.518 548.212952 0.713 579.255798 0.827 END IONS BEGIN IONS TITLE=CCMSLIB00010136377 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136377 SCANS=6653 56.049381 0.416 58.06498 6.435 59.531536 0.231 59.535019 0.195 70.064896 0.338 72.080597 1.049 82.064964 1.168 84.080597 6.277 173.514786 0.225 173.533142 0.301 195.09108 0.183 197.107742 0.641 201.102539 0.197 207.092972 0.282 209.107819 4.671 210.115921 0.35 211.087051 0.917 212.118362 0.376 213.1035 0.238 213.126343 0.401 222.103043 0.308 223.111816 0.385 224.06749 0.352 224.118729 48.917999 225.102814 2.404 225.124802 0.214 226.134628 0.783 227.029739 7.227 227.118408 51.191002 235.1241 0.386 236.119019 0.572 238.077881 0.708 238.08934 0.697 238.134415 100.0 238.191528 0.681 239.118057 0.188 239.142288 1.043 240.150116 1.323 241.134247 11.367 250.134445 3.226 252.113754 19.979 252.146774 0.947 253.13414 2.205 255.036057 0.348 255.060974 27.577 264.150238 5.82 266.129547 4.486 266.164398 0.361 267.149139 0.396 268.145264 2.729 278.129913 0.863 279.160889 0.19 280.146118 0.582 281.177246 0.971 284.176758 0.235 292.145905 0.198 295.192841 1.55 296.086151 0.325 522.200317 0.818 END IONS BEGIN IONS TITLE=CCMSLIB00010136378 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136378 SCANS=6654 64.359306 1.968 64.363518 2.048 173.520355 3.196 522.195374 5.552 579.255371 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136379 PEPMASS=579.255 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=MCE-DRUG NAME=Netupitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 INCHIAUX=WAXQNWCZJDTGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136379 SCANS=6655 58.065063 8.726 70.065086 0.472 72.080643 1.452 82.064972 1.117 84.080681 17.028 173.528458 0.832 209.107727 2.206 213.126572 0.844 224.118668 32.383999 225.102402 0.578 226.134491 1.401 227.029739 0.967 227.066788 0.498 227.077347 0.53 227.118271 100.0 227.171585 0.718 238.134277 74.487 239.142151 4.194 240.150299 0.533 241.134064 22.684999 241.162262 0.475 250.134186 1.588 252.088943 0.46 252.113556 25.66 252.145355 0.683 253.133942 2.955 255.06076 22.363001 255.149353 0.542 264.149933 3.08 266.129517 4.618 268.14502 3.371 278.128845 0.849 281.176666 1.988 284.176422 2.432 295.192444 3.154 296.087738 2.456 309.171112 0.629 522.197571 20.518 548.212952 0.713 579.255798 0.827 END IONS BEGIN IONS TITLE=CCMSLIB00010136380 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136380 SCANS=6656 57.069881 18.919001 86.096375 26.812 91.054184 15.563 92.049171 65.628998 108.04409 88.440002 110.059776 23.764999 128.062027 20.827 129.069733 67.801003 131.08551 10.988 146.096558 8.174 149.705643 9.871 149.711884 15.588 149.714951 28.981001 149.719559 15.473 149.728195 9.437 156.011139 62.874001 173.52243 23.041 173.525269 34.087002 173.530777 22.728001 189.102325 43.351002 202.159195 9.731 241.100922 21.264999 245.165466 100.0 261.159424 22.202999 418.179749 29.031 END IONS BEGIN IONS TITLE=CCMSLIB00010136381 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136381 SCANS=6657 92.049171 65.628998 108.04409 88.440002 110.059776 23.764999 129.069565 36.910999 149.715439 22.141001 156.011139 62.874001 173.525146 34.087002 173.530777 22.728001 241.100922 21.264999 245.165527 100.0 261.159424 22.202999 418.179749 29.031 END IONS BEGIN IONS TITLE=CCMSLIB00010136382 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136382 SCANS=6658 92.049171 74.207001 108.04409 100.0 110.059776 26.871 129.069565 41.736 156.011108 71.092003 173.525055 38.542999 END IONS BEGIN IONS TITLE=CCMSLIB00010136383 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136383 SCANS=6659 173.525238 47.514 245.165543 100.0 418.180054 46.069 END IONS BEGIN IONS TITLE=CCMSLIB00010136384 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136384 SCANS=6660 149.715439 22.141001 156.011185 48.405998 173.530777 22.728001 241.100922 21.264999 245.165512 100.0 261.159424 22.202999 418.179169 14.709 END IONS BEGIN IONS TITLE=CCMSLIB00010136387 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136387 SCANS=6663 41.026089 1.636 44.97942 0.867 50.01516 0.184 51.004143 0.158 51.022984 0.679 52.01825 0.356 52.030807 2.482 54.033855 0.274 56.049541 0.217 57.013561 0.21 57.987213 0.349 59.990269 1.016 61.010654 0.358 63.02293 1.146 63.997814 0.289 66.033852 0.253 67.041656 17.726999 68.979347 2.944 68.994652 9.522 69.987175 2.398 71.029152 0.313 78.033821 0.769 79.020981 1.056 79.041649 1.022 80.049393 0.212 81.987183 0.386 82.995003 1.041 83.029106 2.648 84.002831 0.752 88.018227 0.152 91.041641 0.265 92.979401 0.293 93.987183 0.474 94.052574 0.15 94.99501 2.151 95.03656 8.973 96.002831 12.462 96.044403 0.601 97.010773 0.119 97.052223 0.231 98.040047 2.247 101.019737 0.358 105.044731 0.635 106.052559 0.492 107.036568 0.269 108.002876 0.189 108.9981 0.248 110.005936 9.289 110.040131 0.492 111.001221 0.296 111.013748 15.956 115.001266 0.189 116.03064 0.341 118.052574 0.767 119.990219 0.2 120.9981 0.755 121.025993 0.183 121.995949 0.228 122.005913 5.592 123.013748 7.343 123.997757 3.799 124.019394 0.212 125.005463 0.172 127.001251 4.381 127.011864 0.238 133.03978 0.793 137.016876 1.176 138.000885 0.306 138.018478 0.231 138.024673 42.518002 138.027252 0.327 138.030853 0.315 139.008636 0.533 142.012253 0.268 144.992188 0.233 148.993225 0.131 149.017548 5.402 149.02092 1.932 149.712845 0.146 149.716278 0.538 149.718781 0.199 150.017654 0.171 150.024719 22.885 150.038849 0.286 152.062103 0.185 164.031891 25.299999 164.039978 0.146 165.012054 0.553 166.003296 0.332 166.007965 0.359 166.011414 0.265 166.019699 43.605999 166.027847 0.338 167.027557 0.963 169.023209 0.415 173.522629 0.228 173.524582 0.406 174.976624 0.326 176.03212 2.678 180.993164 0.512 187.997513 0.132 192.993301 5.788 202.035263 0.771 207.980988 0.208 208.004181 18.278999 234.95929 0.729 234.970673 0.407 234.994324 0.205 235.015137 100.0 235.059448 0.62 235.070236 0.718 END IONS BEGIN IONS TITLE=CCMSLIB00010136388 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136388 SCANS=6664 61.010654 0.358 63.997814 0.289 68.994598 1.808 79.020981 1.056 80.049194 0.19 83.029091 2.648 96.0028 2.154 105.04464 0.33 110.040131 0.492 111.01371 1.816 121.995949 0.228 122.005898 5.592 123.013748 1.139 123.997757 3.799 127.001251 4.381 127.011864 0.238 133.03978 0.793 138.024704 16.794001 139.008453 0.257 142.012253 0.268 144.992188 0.233 149.018311 4.446 150.024765 8.84 150.038849 0.286 164.031982 7.522 165.012619 0.317 166.003296 0.332 166.007965 0.359 166.019806 19.898001 167.027557 0.552 169.023178 0.415 173.524963 0.406 174.976624 0.326 176.03212 2.678 192.993301 5.788 202.035263 0.771 207.980988 0.208 208.004257 6.493 234.95929 0.729 234.970673 0.407 234.994324 0.205 235.015137 100.0 235.059448 0.62 235.070236 0.718 END IONS BEGIN IONS TITLE=CCMSLIB00010136389 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136389 SCANS=6665 61.010654 1.799 63.997814 1.454 68.994598 9.087 79.021103 2.269 80.049194 0.954 83.029091 13.308 96.0028 10.827 105.04464 1.66 110.040131 2.473 111.01371 9.127 121.995949 1.148 122.005898 28.101999 123.013748 5.723 123.997757 19.094999 127.001251 22.016001 127.011864 1.198 133.03978 3.986 138.024704 84.402 139.008453 1.29 142.012253 1.348 144.992188 1.17 149.018311 22.344999 150.024765 44.43 150.038849 1.44 164.031982 37.804001 165.012619 1.595 166.003296 1.67 166.007965 1.803 166.019806 100.0 167.027557 2.775 169.023178 2.087 173.524963 2.042 176.03212 13.461 192.993301 29.087999 202.035263 3.874 207.980988 1.046 208.004257 32.631001 234.994324 1.033 235.015396 55.321999 END IONS BEGIN IONS TITLE=CCMSLIB00010136390 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136390 SCANS=6666 79.020935 1.056 174.976624 0.326 234.95929 0.729 234.970673 0.407 235.015106 100.0 235.059448 0.62 235.070236 0.718 END IONS BEGIN IONS TITLE=CCMSLIB00010136391 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136391 SCANS=6667 68.994759 8.124 79.021179 2.029 83.029251 13.308 96.002945 10.827 105.044914 1.439 110.040306 2.473 111.013863 9.127 122.006042 28.101999 123.013847 5.723 123.997932 19.094999 127.001419 21.570999 133.039902 3.085 138.024872 84.402 149.018433 20.559 150.024902 44.43 150.038803 1.44 164.032089 37.348999 165.012619 1.595 166.003296 1.67 166.007965 1.803 166.019943 100.0 167.027679 2.775 169.023376 1.897 176.032349 13.461 192.993423 29.087999 202.035675 3.874 208.004333 31.965 235.015411 55.321999 END IONS BEGIN IONS TITLE=CCMSLIB00010136392 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136392 SCANS=6668 79.020851 1.056 234.959305 0.729 234.970673 0.407 235.015106 100.0 235.059448 0.62 235.070297 0.718 END IONS BEGIN IONS TITLE=CCMSLIB00010136398 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136398 SCANS=6674 41.689697 0.791 57.069862 0.34 65.038597 0.85 67.054207 0.615 91.054192 3.613 102.046417 0.321 103.054237 0.716 105.069832 2.081 115.05423 5.923 116.049507 0.548 116.062012 3.19 117.057236 0.649 117.069832 100.0 117.073242 0.864 117.077484 0.862 117.085022 0.728 117.088974 0.593 119.085503 1.377 128.062027 1.451 129.069885 8.49 130.065125 1.718 130.077698 1.774 131.072998 0.448 131.085526 2.501 132.044357 0.344 132.080734 0.656 133.101181 0.296 140.049545 0.697 141.057251 0.275 142.06514 6.663 143.049133 0.738 143.085632 2.862 144.080811 3.727 144.09343 9.337 145.064835 0.764 145.094299 0.428 145.101196 89.516998 145.106537 0.769 146.060028 1.159 149.703873 0.248 149.713348 0.539 149.716019 1.856 149.71933 0.563 149.721359 0.498 149.727448 0.379 157.076157 0.238 158.060135 6.57 158.109009 0.648 159.104355 7.012 160.039505 1.163 160.075775 4.117 160.112167 0.962 161.047134 0.414 162.055084 0.364 167.060577 1.245 168.044708 0.907 170.060226 8.876 171.116821 0.27 172.112259 1.746 173.123672 0.489 173.132629 82.433998 173.517517 0.537 173.521866 0.725 173.524582 0.807 173.52832 0.602 174.05513 0.38 175.062897 1.077 176.070786 2.628 185.071136 2.31 186.055206 5.532 187.13562 0.785 188.070755 59.389999 188.143478 10.963 200.1436 1.084 203.081711 17.653999 232.16983 0.928 375.206787 37.186001 393.217316 4.281 END IONS BEGIN IONS TITLE=CCMSLIB00010136399 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136399 SCANS=6675 41.688282 0.64 41.689697 0.912 91.054108 3.166 105.069794 1.87 115.054146 2.856 116.06189 2.573 117.069786 99.084999 117.077965 0.993 117.085022 0.839 117.088974 0.684 119.085487 1.246 128.062042 0.671 129.069916 6.666 130.065125 0.825 130.077637 1.153 131.085541 2.883 142.065094 1.344 143.085678 2.933 144.093506 9.608 145.101181 100.0 149.716049 0.792 158.06015 7.234 159.104462 4.143 160.03949 1.341 160.075867 1.026 167.060638 1.028 168.04483 0.841 170.060455 2.207 172.112381 1.167 173.132675 26.323999 173.517517 0.619 173.520782 0.817 173.52832 0.693 175.062897 0.676 176.070801 3.029 185.071136 2.663 186.055283 6.376 188.070831 14.846 188.143463 5.272 203.081787 5.645 232.16983 1.07 375.206848 42.859001 393.217316 4.934 END IONS BEGIN IONS TITLE=CCMSLIB00010136400 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136400 SCANS=6676 91.054108 3.166 105.069794 1.87 115.054146 2.856 116.06189 2.573 117.069786 99.084999 117.077965 0.993 117.085022 0.839 117.088974 0.684 119.085487 1.246 128.062042 0.671 129.069916 6.666 130.065125 0.825 130.077637 1.153 131.085541 2.883 142.065094 1.344 143.085678 2.933 144.093506 9.608 145.101181 100.0 158.06015 7.234 159.104462 4.143 160.03949 1.341 160.075867 1.026 167.060638 1.028 168.04483 0.841 170.060455 2.207 172.112381 1.167 173.132812 16.191999 173.517654 0.619 173.521255 0.817 175.062897 0.676 176.070801 3.029 185.071136 2.663 186.055283 6.376 188.070953 14.846 188.14386 1.257 203.08194 5.4 END IONS BEGIN IONS TITLE=CCMSLIB00010136401 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136401 SCANS=6677 41.688282 1.494 41.690544 2.128 145.100983 1.323 173.132187 15.826 173.517365 1.442 173.520309 1.846 188.070404 7.108 188.143005 5.601 203.081558 3.676 232.169464 2.496 375.206879 100.0 393.217468 11.513 END IONS BEGIN IONS TITLE=CCMSLIB00010136402 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136402 SCANS=6678 41.688553 1.751 41.690678 1.606 145.101425 4.648 149.716049 2.058 173.132706 68.405998 173.52832 1.802 188.070786 21.653 188.14357 13.7 203.081711 14.669 232.170212 2.639 375.206818 100.0 393.216553 2.828 END IONS BEGIN IONS TITLE=CCMSLIB00010136403 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136403 SCANS=6679 91.054108 3.166 105.069794 1.87 115.054146 2.856 116.06189 2.573 117.069794 99.084999 117.077965 0.993 117.085022 0.839 117.088974 0.684 119.085487 1.246 128.062042 0.671 129.069916 6.666 130.065125 0.825 130.077637 1.153 131.085541 2.883 142.065094 1.344 143.085678 2.933 144.093506 9.608 145.101196 100.0 158.060165 7.234 159.104462 4.143 160.03949 1.341 160.075867 1.026 167.060638 1.028 168.04483 0.841 170.060455 2.207 172.112381 1.167 173.132828 16.191999 173.521255 0.817 175.062897 0.676 176.070801 3.029 185.071136 2.663 186.055283 6.376 188.070953 14.846 188.14386 1.257 203.08194 5.4 END IONS BEGIN IONS TITLE=CCMSLIB00010136404 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136404 SCANS=6680 41.688282 1.494 41.690544 2.128 145.100983 1.323 173.132187 15.826 173.517365 1.442 188.070404 7.108 188.143005 5.601 203.081558 3.676 232.169464 2.496 375.206818 100.0 393.217468 11.513 END IONS BEGIN IONS TITLE=CCMSLIB00010136405 PEPMASS=393.217 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=MCE-DRUG NAME=Indacaterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 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=3 SPECTRUMID=CCMSLIB00010136405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136405 SCANS=6681 41.688553 1.751 41.690678 1.606 145.101425 4.648 173.132736 68.405998 173.527908 1.802 188.070786 21.653 188.14357 13.7 203.081711 14.669 232.170212 2.639 375.206757 100.0 393.216553 2.828 END IONS BEGIN IONS TITLE=CCMSLIB00010136406 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136406 SCANS=6682 41.038651 1.595 42.033901 3.65 50.015167 1.721 51.022991 45.706001 52.018204 4.843 53.002247 1.644 53.013447 11.631 53.038635 4.103 54.033875 0.801 56.049515 3.136 57.033531 1.356 57.044788 0.756 58.028755 1.444 63.022961 3.946 65.038582 53.195 66.033867 0.887 66.046394 0.616 69.044693 1.636 70.028732 2.227 77.038544 16.014 78.046448 1.259 79.029045 4.365 79.041672 1.575 80.036896 2.303 81.0448 0.607 91.041634 2.181 91.054192 79.977997 91.056786 1.117 92.025688 2.048 92.049454 1.699 93.044617 3.077 93.069756 10.728 95.049088 56.592999 97.039627 70.421997 97.042366 0.983 102.046402 1.79 103.041641 8.405 103.054138 100.0 103.058327 1.037 104.025658 9.482 105.04467 7.879 106.039917 85.142998 106.052551 1.24 107.048889 4.603 107.060379 0.701 108.056023 1.488 109.064774 22.216 111.05529 8.064 116.049507 2.217 117.044701 0.939 118.052536 19.478001 119.03656 9.815 119.060349 4.64 120.044571 3.326 120.055603 87.502998 120.057777 1.138 121.028496 1.537 121.064667 56.678001 122.05928 2.0 123.043854 5.557 123.066422 5.559 130.028717 1.063 130.040054 0.714 131.036514 1.261 131.060196 8.159 132.055725 1.018 132.068192 0.761 133.039642 1.308 133.076019 1.217 134.047577 1.204 134.059738 4.831 135.043686 4.118 137.047195 11.927 143.060532 0.771 144.044464 2.124 145.03952 2.618 146.04744 19.872999 147.066513 3.265 149.045792 81.535004 149.070236 5.275 149.7117 1.013 149.714294 2.611 149.717041 3.213 149.720413 0.936 155.060165 1.662 156.068405 1.607 157.051056 1.177 161.071198 0.645 161.082199 10.036 163.050293 2.477 167.016129 7.618 171.055374 6.126 173.517654 1.471 173.522003 1.923 173.524048 2.493 173.526672 1.215 173.53157 1.718 175.061615 5.046 176.057022 1.483 177.040924 27.364 177.066223 2.538 178.037537 1.977 187.050323 2.619 189.077255 22.886999 190.072144 1.563 191.056534 2.78 196.074524 0.806 202.072525 12.236 204.051773 3.331 207.051498 0.638 216.088364 7.825 217.072311 44.775002 217.095367 1.98 218.067444 1.551 218.0802 0.944 218.103912 0.71 221.082352 4.327 222.077728 2.277 223.085541 3.354 236.06955 2.244 239.093155 1.744 250.072647 1.057 251.080399 1.079 254.104263 2.873 264.08844 5.272 276.088654 10.255 279.075592 37.935001 282.099548 5.581 290.105194 1.672 292.08374 2.161 293.0914 2.155 294.099121 62.547001 296.115112 1.502 308.11557 7.674 310.09436 14.515 325.11731 9.106 326.125336 10.065 492.133636 49.650002 END IONS BEGIN IONS TITLE=CCMSLIB00010136407 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136407 SCANS=6683 65.038383 1.973 77.038383 5.165 91.05397 28.263 93.044312 2.097 93.069649 13.157 95.048897 24.745001 97.039436 4.053 103.054001 74.078003 105.044403 2.589 106.039734 65.264999 107.048454 3.086 108.056023 1.825 109.064629 9.54 111.054993 1.861 119.060265 2.058 120.04496 3.588 120.05545 46.685001 121.064621 69.514 122.05928 2.453 123.043854 6.815 123.066422 6.818 131.060196 10.007 134.059738 5.925 135.043686 5.051 145.039429 3.211 146.047165 5.998 147.066513 4.004 149.0457 100.0 149.070084 6.47 155.060043 2.038 156.068405 1.972 161.082123 10.43 167.016129 9.344 171.055313 6.103 173.517654 1.804 173.524414 3.057 173.53157 2.107 175.061615 6.189 176.057022 1.819 177.040924 33.561001 177.066223 3.113 187.050323 3.212 189.077316 21.108999 190.072144 1.917 191.056534 3.41 202.072525 15.007 204.051773 4.085 216.088547 4.935 217.072357 48.487999 217.09462 2.428 221.082367 5.307 239.093155 2.138 254.104263 3.523 264.08844 6.466 276.088928 12.577 279.075928 46.525002 282.099548 6.845 290.105194 2.051 292.08374 2.65 293.091888 1.889 294.099396 62.029999 296.115112 1.842 308.11557 9.411 310.09436 17.802 325.11731 11.168 326.125336 12.344 492.133636 60.893002 END IONS BEGIN IONS TITLE=CCMSLIB00010136408 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136408 SCANS=6684 65.038383 1.973 77.038376 5.165 91.053932 28.263 93.04425 2.097 93.069595 9.496 95.048859 24.745001 97.039436 4.053 103.053963 62.446999 105.044403 2.589 106.039726 65.264999 107.048454 3.086 108.056023 1.825 109.06459 9.54 111.054993 1.861 119.060089 2.058 120.04496 3.588 120.05542 46.685001 121.064568 19.058001 122.05928 2.453 123.044022 3.186 123.066376 6.818 131.060181 10.007 134.059647 5.925 135.04361 4.231 145.039429 3.211 146.047165 5.998 147.066513 4.004 149.04567 100.0 149.070084 6.47 155.060043 2.038 161.082123 10.43 171.055313 6.103 173.524704 1.849 173.53183 1.445 175.061508 6.189 177.040756 14.548 177.066223 3.113 187.050293 2.466 189.077271 21.108999 191.056503 2.842 202.072495 10.008 217.072189 11.586 221.082367 5.307 239.093155 2.138 254.104248 3.523 264.088593 4.437 276.088806 12.577 279.075867 46.525002 282.099579 3.701 290.105774 1.751 294.099335 20.204 308.115631 1.925 326.125732 1.869 END IONS BEGIN IONS TITLE=CCMSLIB00010136409 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136409 SCANS=6685 103.053734 4.24 121.064384 10.68 123.043495 3.677 167.015884 6.322 173.524246 5.02 217.071732 7.5 294.098785 7.13 325.117096 18.34 326.124329 9.184 492.133636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136410 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136410 SCANS=6686 77.038406 3.611 91.05407 16.790001 93.04438 2.764 93.069687 17.761 95.048935 25.159 103.054047 100.0 106.03981 13.308 109.064682 9.994 119.060486 2.27 120.055565 15.483 121.064651 93.838997 123.0439 9.2 123.066505 4.86 131.060226 3.553 134.060013 2.78 135.043747 6.818 149.045746 65.365997 156.068405 2.661 161.082138 5.391 167.01622 12.613 173.517654 2.435 173.531387 2.844 175.061874 3.483 176.057022 2.456 177.041 45.304001 187.050354 4.336 189.077347 25.513 190.072144 2.588 191.056549 4.603 202.072556 20.259001 204.051773 5.514 216.088547 6.662 217.072464 65.455002 217.09462 3.278 254.104279 3.017 264.088348 8.728 276.089233 7.578 279.076141 23.434999 282.099518 9.24 290.104675 2.769 292.08374 3.577 293.091888 2.551 294.099457 83.736 296.115112 2.487 308.11557 12.705 310.09436 24.031 325.118011 4.712 326.125732 16.663 END IONS BEGIN IONS TITLE=CCMSLIB00010136411 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136411 SCANS=6687 65.038383 1.973 77.038376 5.165 91.053917 28.263 93.04425 2.097 93.069557 9.496 95.048851 24.745001 97.039436 4.053 103.05394 62.446999 105.044403 2.589 106.039711 65.264999 107.048454 3.086 108.056023 1.825 109.064537 9.54 111.054993 1.861 119.060089 2.058 120.04496 3.588 120.055412 46.685001 121.06456 19.058001 122.05928 2.453 123.044022 3.186 123.066376 6.818 131.06015 10.007 134.059647 5.925 135.04361 4.231 145.039429 3.211 146.047165 5.998 147.066513 4.004 149.045654 100.0 149.070251 6.47 155.060043 2.038 161.082092 10.43 171.055313 6.103 173.524704 1.849 175.061447 6.189 177.040771 14.548 177.066223 3.113 187.050293 2.466 189.077209 21.108999 191.056503 2.842 202.072571 10.008 217.072159 11.586 221.082367 5.307 239.093155 2.138 254.104248 3.523 264.088593 4.437 276.088867 12.577 279.075836 46.525002 282.099579 3.701 290.105774 1.751 294.099274 20.204 308.115631 1.925 326.125732 1.869 END IONS BEGIN IONS TITLE=CCMSLIB00010136412 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136412 SCANS=6688 103.053734 4.24 121.064384 10.68 123.043495 3.677 167.015884 6.322 173.523865 4.774 217.071732 7.5 294.098785 7.13 325.117096 18.34 326.124329 9.184 492.133514 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136413 PEPMASS=492.134 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=MCE-DRUG NAME=Nebentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OC)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+ INCHIAUX=LONWRQOYFPYMQD-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136413 SCANS=6689 77.038406 3.611 91.054054 16.790001 93.04438 2.764 93.069672 17.761 95.048927 25.159 103.054039 100.0 106.039795 13.308 109.064682 9.994 119.060486 2.27 120.055534 15.483 121.064659 93.838997 123.043884 9.2 123.066505 4.86 131.060226 3.553 134.060013 2.78 135.043747 6.818 149.045746 65.365997 156.068405 2.661 161.082138 5.391 167.01622 12.613 173.531387 2.844 175.061874 3.483 176.057022 2.456 177.040985 45.304001 187.050354 4.336 189.077316 25.513 190.072144 2.588 191.056549 4.603 202.072556 20.259001 204.051773 5.514 216.088547 6.662 217.072479 65.455002 217.09462 3.278 254.104279 3.017 264.088348 8.728 276.089233 7.578 279.076019 23.434999 282.099518 9.24 290.104675 2.769 292.08374 3.577 293.091888 2.551 294.099457 83.736 296.115112 2.487 308.115601 12.705 310.09436 24.031 325.118011 4.712 326.125702 16.663 END IONS BEGIN IONS TITLE=CCMSLIB00010136421 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136421 SCANS=6697 41.038643 1.021 42.033905 0.068 44.013157 0.078 45.033466 0.618 50.015133 0.287 51.022961 2.265 53.002277 0.032 53.038651 0.057 54.010059 0.07 55.017883 0.057 56.049423 1.047 57.033428 0.243 58.932636 0.076 61.010574 0.121 62.015083 0.358 63.022911 3.141 64.030693 0.032 65.035866 0.034 65.038544 21.195999 65.04084 0.275 75.022919 0.093 75.935356 0.121 76.030746 0.052 77.038582 0.731 78.046402 0.344 87.022873 0.07 89.038567 1.439 89.059578 0.361 90.046478 0.049 91.044151 0.043 91.047104 0.14 91.050323 0.384 91.054146 100.0 91.056862 1.257 91.060028 1.114 91.062065 0.05 91.064369 1.443 91.0672 0.928 91.071228 0.381 91.074974 0.177 91.079124 0.16 95.049133 0.801 97.007393 0.133 102.046425 0.29 104.049629 0.039 105.044777 0.133 105.069824 0.142 105.928116 0.065 114.046425 0.065 115.045341 0.051 115.051933 0.031 115.054199 29.589001 115.056732 0.346 115.058968 0.206 115.062012 0.164 116.062019 1.309 117.051483 0.04 117.053902 0.048 117.057907 0.041 117.062004 0.106 117.064911 0.094 117.067314 0.035 117.069786 70.047997 117.072174 0.853 117.074867 0.518 117.07785 0.51 117.080124 0.093 117.084892 0.485 117.089256 0.37 117.094803 0.163 117.100624 0.097 118.064972 0.175 119.07296 0.226 123.939011 0.066 133.086166 0.132 134.096359 43.740002 134.09877 0.068 134.105896 0.518 134.115021 0.294 134.1203 0.327 134.127441 0.144 138.925827 0.034 149.714432 0.095 149.71759 0.078 152.106964 0.173 153.949463 0.198 157.011002 0.104 166.995529 0.151 173.522781 0.035 173.525421 0.047 178.086472 5.011 194.990479 0.144 195.113159 10.851 END IONS BEGIN IONS TITLE=CCMSLIB00010136422 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136422 SCANS=6698 45.033459 0.618 51.023117 0.076 56.049381 1.047 57.033363 0.243 61.010509 0.121 63.023067 0.083 65.038437 3.169 89.038918 0.112 89.059578 0.361 91.046989 0.14 91.054031 100.0 91.06002 1.114 91.064384 1.443 91.0672 0.928 91.071228 0.381 91.074974 0.177 91.079124 0.16 97.007393 0.133 105.069824 0.142 115.054131 10.957 115.062141 0.164 116.061935 0.411 117.06974 49.314999 117.077888 0.51 117.080017 0.093 117.084946 0.485 117.089256 0.37 117.094803 0.163 117.100624 0.097 118.064835 0.175 119.07296 0.226 123.939369 0.065 133.086166 0.132 134.096344 43.740002 134.105896 0.518 134.115021 0.294 134.1203 0.327 134.127441 0.144 152.106964 0.173 153.949493 0.198 157.011002 0.104 166.995529 0.151 178.086487 5.011 194.990479 0.144 195.113159 10.851 END IONS BEGIN IONS TITLE=CCMSLIB00010136423 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136423 SCANS=6699 45.033436 0.618 51.023117 0.076 56.049358 1.047 57.033356 0.215 63.023067 0.083 65.038429 3.169 89.038918 0.112 91.053993 100.0 91.060066 1.114 91.064369 1.443 91.067154 0.928 91.071228 0.381 91.074791 0.177 91.079124 0.16 97.007393 0.133 105.069824 0.142 115.054123 10.957 115.062141 0.164 116.061935 0.411 117.069763 10.304 117.078033 0.096 117.080017 0.093 118.064835 0.175 119.07296 0.226 134.096542 0.124 157.011002 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010136424 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136424 SCANS=6700 45.03344 0.911 56.049366 1.372 57.033329 0.485 89.05957 0.808 91.054085 61.497002 91.060066 0.829 91.064392 0.74 91.067245 0.579 91.071281 0.244 115.054482 0.395 117.069756 100.0 117.077995 1.06 117.084946 0.841 117.089272 0.827 117.094833 0.291 133.086166 0.295 134.096375 97.862 134.105896 1.159 134.115082 0.658 134.120331 0.732 134.127533 0.321 152.107117 0.388 153.94957 0.443 166.995636 0.278 178.086563 11.211 194.990433 0.323 195.113205 24.278 END IONS BEGIN IONS TITLE=CCMSLIB00010136425 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136425 SCANS=6701 45.033497 1.165 56.049423 1.778 57.033401 0.493 61.010509 0.245 65.038818 0.134 89.059593 0.553 91.046989 0.284 91.054077 95.402 91.059891 1.112 91.064423 1.196 91.067299 0.746 91.071182 0.33 91.075264 0.232 115.054359 0.429 117.069725 100.0 117.077766 1.034 117.084946 0.983 117.089241 0.728 117.09478 0.331 117.100624 0.197 123.939369 0.132 134.096298 57.853001 134.105896 0.69 134.11496 0.488 134.120255 0.396 134.127319 0.196 152.10675 0.236 153.949402 0.37 166.995453 0.305 178.086349 5.099 194.990555 0.148 195.112976 6.112 END IONS BEGIN IONS TITLE=CCMSLIB00010136426 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=MCE-DRUG NAME=OXCARBAZEPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc21 INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136426 SCANS=6702 45.020348 0.247 50.015202 0.486 51.022991 1.135 52.018814 0.115 53.038681 0.136 61.010578 0.62 62.01833 0.406 63.022999 0.202 68.942421 0.549 74.015114 1.194 75.022934 2.213 76.030739 1.015 77.038567 2.072 78.046394 0.637 79.021042 0.236 79.054192 0.248 84.937546 0.224 87.022934 0.447 91.054199 0.62 95.049118 1.982 98.015106 1.844 99.022919 1.174 100.030739 0.48 101.038567 0.358 102.046394 1.055 103.054108 0.147 104.049393 0.335 105.033524 0.241 105.044724 0.34 110.015121 0.281 111.022896 0.49 115.054268 0.15 117.057281 0.23 119.049141 0.629 122.015114 0.566 123.022911 0.791 124.030746 0.314 125.038567 0.979 126.046387 1.974 127.041656 0.11 127.054222 0.448 128.049469 13.287 128.061996 0.161 129.044708 0.799 130.028793 0.19 130.039932 0.156 130.065231 0.154 132.044312 0.645 139.054199 1.225 139.923981 0.238 140.049454 0.337 140.061935 0.313 141.057297 0.948 143.049271 0.215 145.064774 0.986 146.060028 3.705 149.038605 0.43 149.715729 0.514 149.717743 0.236 150.046417 5.384 151.041733 0.121 151.054245 2.29 152.049515 2.003 152.054901 0.108 152.062042 19.136 152.064835 0.157 153.044724 0.136 153.057297 0.731 153.06987 2.799 154.065109 3.579 155.060333 0.416 164.967255 0.256 165.057312 0.225 165.069885 2.223 166.065155 1.795 167.073013 7.684 169.064865 2.171 170.06015 0.233 173.521774 0.145 173.524277 0.412 173.525894 0.161 174.910172 0.524 174.952087 0.232 175.041733 0.132 176.049606 0.599 177.057449 1.195 178.065247 15.142 178.069992 0.11 178.946182 0.234 179.060547 0.635 179.073074 18.27 180.043655 0.358 180.066238 0.114 180.068817 0.224 180.071701 0.667 180.073654 0.443 180.076004 0.111 180.080872 100.0 180.090149 0.724 180.092834 0.254 180.118408 0.484 181.064957 0.295 181.088669 1.188 182.086929 0.157 182.096542 18.187 190.065338 0.324 191.073059 0.195 192.080704 0.478 192.920914 0.723 192.962296 1.483 193.088623 0.506 195.067947 0.711 196.075974 0.259 207.068161 0.307 208.02919 0.276 208.064194 0.524 208.066528 0.332 208.075867 73.074997 208.085129 0.354 208.087479 0.453 208.090897 0.159 208.121796 0.277 209.083588 0.478 210.091461 26.589001 226.086426 0.404 236.042572 0.244 236.070847 30.688 253.097183 5.63 254.08165 1.784 END IONS BEGIN IONS TITLE=CCMSLIB00010136427 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=MCE-DRUG NAME=OXCARBAZEPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc21 INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136427 SCANS=6703 61.010525 1.083 62.01833 0.71 68.942421 0.96 79.021042 0.412 95.048851 0.575 104.049309 0.586 128.049561 0.399 132.044312 1.128 139.923981 0.415 146.059677 0.435 152.062027 1.545 153.069839 1.309 154.064789 0.89 164.967255 0.448 165.069855 3.886 167.072998 9.135 173.523972 0.441 174.910172 0.916 174.952087 0.406 178.065521 1.427 178.946045 0.408 179.073181 6.287 180.043655 0.626 180.080917 100.0 180.118408 0.846 181.088623 1.193 182.096573 9.197 192.080688 0.835 192.920914 1.264 192.962296 2.592 193.088608 0.622 195.068008 1.243 208.02919 0.482 208.075851 61.724998 208.121796 0.485 209.083328 0.494 210.091522 16.884001 226.086441 0.706 236.042572 0.426 236.070831 53.639 253.097183 9.841 254.08165 3.119 END IONS BEGIN IONS TITLE=CCMSLIB00010136428 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=MCE-DRUG NAME=OXCARBAZEPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc21 INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136428 SCANS=6704 61.010468 0.694 62.018299 0.71 68.942421 0.96 95.048851 0.575 104.049309 0.586 128.049561 0.399 132.04422 1.128 139.923981 0.415 146.059677 0.435 152.062027 1.545 153.069839 1.309 154.064789 0.89 165.069885 3.886 167.072998 9.135 178.065521 1.427 179.073181 6.287 180.043655 0.626 180.080933 100.0 180.118408 0.846 181.088425 1.193 182.096619 9.197 193.088608 0.622 195.068008 1.243 208.076065 10.36 209.083755 0.494 210.091614 1.606 END IONS BEGIN IONS TITLE=CCMSLIB00010136429 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=MCE-DRUG NAME=OXCARBAZEPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc21 INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136429 SCANS=6705 61.010559 1.755 62.018383 0.708 132.044495 0.85 164.967255 0.725 165.069702 1.039 173.523972 0.714 174.91008 1.485 174.952087 0.658 178.946045 0.662 180.080887 32.993999 181.088898 1.477 182.096497 10.072 192.080917 1.353 192.920761 1.508 192.962601 1.01 208.02919 0.781 208.075821 100.0 208.121796 0.785 209.082733 0.59 210.091507 27.353001 226.086441 1.143 236.042572 0.69 236.070847 39.929001 253.097275 1.211 254.08197 1.461 END IONS BEGIN IONS TITLE=CCMSLIB00010136430 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=MCE-DRUG NAME=OXCARBAZEPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc21 INCHI=InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) INCHIAUX=CTRLABGOLIVAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136430 SCANS=6706 79.021042 0.768 174.910324 1.005 180.080917 15.231 182.09668 3.063 192.080276 0.873 192.921036 2.357 192.962219 4.833 208.075836 48.321999 210.091522 23.568001 236.070831 100.0 253.097168 18.347 254.081558 5.814 END IONS BEGIN IONS TITLE=CCMSLIB00010136431 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136431 SCANS=6707 41.038654 4.353 42.010082 0.265 42.033897 8.563 43.017921 0.208 43.041721 0.442 43.054283 0.293 44.013157 0.989 44.049534 1.9 44.979439 0.17 48.283524 0.197 49.982201 0.166 50.015163 0.931 51.022964 24.723 52.018227 0.826 53.038582 5.691 54.033859 0.568 55.01786 0.287 55.041718 0.173 55.054249 10.407 56.049503 2.137 57.057331 0.604 59.03661 0.298 62.989918 0.156 63.022907 0.763 65.038567 5.493 66.046349 0.157 67.054214 2.428 68.049431 3.701 68.062035 1.461 69.033203 0.501 69.057289 0.853 69.069839 2.361 70.065063 10.519 77.038521 1.934 78.033806 20.306 78.035828 0.358 78.046333 1.347 79.054184 1.057 80.049438 12.447 81.033417 25.504 81.035583 0.351 81.057266 0.684 82.065094 1.149 83.036469 4.442 83.072891 0.865 84.044464 0.177 84.080681 16.284 84.083694 0.199 85.088432 1.058 86.09639 1.157 88.969025 0.159 91.054199 12.943 92.049492 0.36 93.069809 0.444 94.065102 0.262 95.049072 1.684 96.044342 66.902 96.047279 0.932 96.080719 3.207 98.09259 0.227 98.096344 65.311996 98.099464 0.8 98.102287 0.169 103.054169 1.121 104.062012 1.749 105.04464 0.291 107.085213 1.226 108.04435 4.334 109.052208 0.415 110.059975 3.458 111.067802 13.146 111.069923 0.278 111.104355 0.184 115.054192 0.685 117.069885 0.831 119.085503 17.598 119.087723 0.31 122.096283 0.248 126.055016 0.168 135.08049 1.573 136.112106 0.493 137.070999 0.191 137.119644 0.442 148.112061 0.455 149.709396 0.201 149.7117 0.214 149.714752 1.112 149.717255 0.778 149.718842 0.368 149.721619 0.237 158.027191 0.224 159.034882 10.099 161.083344 0.869 164.107056 0.613 173.518829 0.438 173.522232 0.56 173.525299 0.661 173.530472 0.421 176.107147 0.194 192.125854 4.643 193.120255 0.304 193.123199 0.566 193.125305 0.405 193.133621 100.0 193.141937 0.55 193.143982 0.669 218.105072 0.599 222.059357 0.575 240.069412 7.553 273.159546 0.463 351.161377 14.756 432.195374 0.658 END IONS BEGIN IONS TITLE=CCMSLIB00010136432 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136432 SCANS=6708 53.038391 2.481 68.049164 2.296 69.033203 1.435 70.064857 18.222 81.033325 26.266001 83.036247 6.722 83.072746 1.533 84.080467 14.492 85.088249 1.976 91.054108 1.084 96.044098 13.589 98.096123 55.285999 107.085213 3.512 110.059753 4.985 111.067619 18.844999 119.085449 12.379 135.08049 4.507 137.119537 1.268 159.034943 28.938999 161.083344 2.49 173.518829 1.256 173.5215 1.582 173.526352 1.464 173.530472 1.206 192.125885 13.305 193.133728 100.0 218.105148 1.716 222.059357 1.648 240.069427 21.642 273.159546 1.328 351.161407 42.284 432.195374 1.885 END IONS BEGIN IONS TITLE=CCMSLIB00010136433 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136433 SCANS=6709 53.038391 4.487 68.049164 4.153 69.033203 2.596 70.064827 32.959 81.033173 47.507999 83.036247 12.158 83.072746 2.773 84.080444 26.212999 85.088249 3.574 91.054108 1.961 96.044052 24.58 98.096115 100.0 107.085213 6.353 110.059753 9.016 111.067551 34.087002 119.085274 12.5 135.080475 2.259 137.119537 2.293 159.034744 6.478 161.083344 4.504 173.518829 2.272 192.125839 24.066 193.133606 74.848999 218.105148 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010136434 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136434 SCANS=6710 70.065086 2.463 81.03344 24.677999 84.080811 1.235 96.044571 1.206 98.096512 1.207 111.067894 4.707 119.085495 11.125 135.080536 4.507 159.034958 28.938999 173.5215 1.582 192.125839 3.12 193.133774 100.0 240.069611 7.415 351.161469 13.618 END IONS BEGIN IONS TITLE=CCMSLIB00010136435 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136435 SCANS=6711 81.03344 28.056 119.085495 29.275999 135.080444 6.804 159.034958 22.004999 173.526352 3.463 173.530472 2.852 192.126678 2.447 193.133728 88.656998 222.059357 3.899 240.069366 51.182999 273.159546 3.14 351.161377 100.0 432.195374 4.459 END IONS BEGIN IONS TITLE=CCMSLIB00010136436 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136436 SCANS=6712 53.038406 4.487 68.049164 4.153 69.033203 2.596 70.064827 32.959 81.033173 47.507999 83.036232 12.158 83.072746 2.773 84.080437 26.212999 85.088249 3.574 91.054108 1.961 96.04406 24.58 98.096115 100.0 107.08522 6.353 110.059792 9.016 111.067543 34.087002 119.085327 12.5 135.080368 2.259 137.119537 2.293 159.034668 6.478 161.083344 4.504 192.125854 24.066 193.133621 74.848999 218.105148 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010136437 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136437 SCANS=6713 70.065178 2.463 81.033569 24.677999 84.080811 1.235 96.044571 1.206 98.096512 1.207 111.068031 4.707 119.085693 11.125 135.080643 4.507 159.03508 28.938999 173.522415 1.55 192.126053 3.12 193.133881 100.0 240.069672 7.415 351.161438 13.618 END IONS BEGIN IONS TITLE=CCMSLIB00010136438 PEPMASS=432.195 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=MCE-DRUG NAME=lafutidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- INCHIAUX=KMZQAVXSMUKBPD-DJWKRKHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136438 SCANS=6714 81.033478 28.056 119.085587 29.275999 135.080444 6.804 159.034973 22.004999 173.530472 2.852 192.126678 2.447 193.133759 88.656998 222.059357 3.899 240.069397 51.182999 273.159546 3.14 351.161346 100.0 432.195374 4.459 END IONS BEGIN IONS TITLE=CCMSLIB00010136439 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136439 SCANS=6715 41.038654 0.325 42.03389 1.354 43.780861 0.258 44.049553 0.271 51.022961 3.847 52.030807 0.352 53.038609 1.384 54.033844 0.615 55.05418 4.53 56.049393 0.641 63.022942 0.866 64.018196 0.252 64.030663 0.251 65.038551 55.652 66.033806 0.437 66.046371 2.495 67.041618 0.796 67.054176 0.314 68.049332 10.588 69.069801 0.276 70.065071 0.285 75.022911 0.412 77.038528 1.73 78.033791 6.058 79.041603 1.183 79.054161 0.269 80.049347 2.234 81.057159 0.329 82.064949 4.777 83.072777 9.177 87.022942 0.206 88.030708 0.33 89.038544 2.023 90.046387 1.159 91.054199 1.403 92.049438 22.601999 93.057243 20.875999 93.059875 0.268 94.065002 3.089 95.049103 1.594 96.044342 4.006 96.08065 5.305 98.015198 0.209 102.046379 0.3 103.054192 1.561 104.049431 0.943 105.044708 1.235 106.065002 4.128 110.057831 0.217 110.05999 65.505997 110.062378 0.706 110.064491 0.661 113.038559 0.578 114.046379 0.377 115.054192 2.121 117.057236 3.997 118.065041 5.02 119.060272 2.517 119.072899 0.277 120.080719 34.785 120.082802 0.38 121.075928 92.527 121.078117 0.523 121.081055 0.859 121.084709 0.703 126.046425 0.274 128.049469 0.456 128.061951 0.305 130.065079 7.184 131.060394 4.245 131.072876 3.341 132.068207 2.912 132.080643 2.761 133.075897 2.522 134.084351 0.352 134.096329 2.033 142.065033 0.338 143.072784 1.019 144.080719 5.311 145.075974 0.474 146.083771 2.485 146.096436 9.941 147.078079 0.327 147.084869 0.408 147.091644 63.873001 147.098633 0.428 148.111847 0.374 149.715576 0.688 149.717712 0.353 150.046432 0.893 151.054291 0.297 152.062057 1.227 154.065125 0.649 156.080856 0.563 158.096375 3.467 159.091537 0.223 160.099487 0.337 170.096069 0.53 173.107422 1.589 173.52298 0.845 173.526138 0.917 173.52832 0.751 173.531403 0.546 175.114212 0.656 175.123077 100.0 175.129944 0.282 175.132172 0.735 178.065247 0.666 179.073029 0.417 180.080887 0.793 208.076111 0.931 222.092072 1.212 251.081985 1.022 311.155273 0.52 382.15564 2.824 516.238586 6.741 END IONS BEGIN IONS TITLE=CCMSLIB00010136440 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136440 SCANS=6716 55.054035 3.247 56.049316 1.183 65.038338 3.415 68.049171 10.829 80.049126 4.124 82.064812 8.224 83.072662 16.820999 92.049316 3.454 93.057045 11.14 94.064796 5.504 96.080444 3.252 106.064827 6.644 110.059776 35.529999 117.057053 3.196 118.064857 4.256 119.060074 1.466 120.080544 17.974001 121.075821 77.436996 121.084709 1.297 130.064987 6.22 131.060822 0.71 131.072586 1.824 132.068222 1.557 132.080582 5.096 133.075836 4.656 134.084732 0.65 134.096283 3.753 143.072586 1.119 144.080688 9.803 145.075912 0.804 146.083633 3.37 146.09639 6.259 147.078079 0.604 147.091537 66.82 148.111664 0.69 156.080917 1.039 158.096344 6.399 170.096069 0.978 173.107391 2.932 173.523163 1.537 173.525909 1.694 173.52832 1.387 173.531403 1.007 175.123123 100.0 180.080887 1.015 208.076111 1.719 222.092072 2.237 251.081985 1.886 311.155273 0.96 382.15564 5.213 516.238586 12.443 END IONS BEGIN IONS TITLE=CCMSLIB00010136441 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136441 SCANS=6717 55.05402 4.498 56.049316 1.639 65.038338 4.731 68.049179 15.0 80.049088 5.713 82.064835 11.392 83.072655 23.299999 92.049225 4.785 93.057022 15.43 94.064804 7.624 96.080421 4.505 106.064842 9.204 110.059776 49.216 117.057053 4.427 118.064835 5.896 119.060074 2.031 120.080521 24.896999 121.075798 100.0 121.084785 1.796 130.064926 8.616 131.060822 0.983 131.072586 2.526 132.068222 2.156 132.080627 7.059 133.075821 6.449 134.084732 0.9 134.096237 5.198 143.072586 1.549 144.080673 13.579 145.075912 1.114 146.083572 4.668 146.096405 8.67 147.078079 0.837 147.091522 40.596001 148.111664 0.956 156.080917 1.439 158.096237 7.221 170.095673 1.23 173.107452 2.957 173.526627 2.019 173.531403 1.395 175.123138 39.823002 180.080887 1.406 208.07579 1.927 222.092361 1.566 251.081787 1.035 END IONS BEGIN IONS TITLE=CCMSLIB00010136442 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136442 SCANS=6718 121.075768 7.169 147.091492 71.898003 173.106964 6.821 173.523163 5.968 173.52832 5.387 175.123016 100.0 382.154999 20.247999 516.238586 48.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010136443 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136443 SCANS=6719 55.0541 0.824 68.049133 2.845 80.049187 2.675 82.064789 5.312 83.072662 7.135 92.049599 1.061 93.057091 3.76 94.064789 4.213 96.080475 2.367 106.064789 3.26 110.059784 10.276 118.064926 1.838 120.080574 12.288 121.075836 77.436996 121.084633 1.24 130.065094 3.595 132.080521 4.437 133.075851 3.834 134.096359 1.927 144.080719 6.192 146.083725 2.331 146.096359 5.333 147.091568 66.82 158.096436 6.399 170.096436 0.978 173.107605 2.932 173.525299 1.694 175.123154 100.0 208.07637 1.719 222.091934 2.237 251.082062 1.886 311.155273 0.96 382.156952 2.581 END IONS BEGIN IONS TITLE=CCMSLIB00010136444 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136444 SCANS=6720 55.05402 4.498 56.049316 1.639 65.038338 4.731 68.049149 15.0 80.049088 5.713 82.064796 11.392 83.072632 23.299999 92.049225 4.785 93.057014 15.43 94.064789 7.624 96.080421 4.505 106.064835 9.204 110.059761 49.216 117.057053 4.427 118.064857 5.896 119.060074 2.031 120.080482 24.896999 121.075783 100.0 121.084785 1.796 130.064926 8.616 131.060822 0.983 131.072586 2.526 132.068222 2.156 132.080582 7.059 133.075821 6.449 134.084732 0.9 134.096237 5.198 143.072586 1.549 144.080658 13.579 145.075912 1.114 146.083572 4.668 146.09639 8.67 147.078079 0.837 147.091507 40.596001 148.111664 0.956 156.080917 1.439 158.096252 7.221 170.095673 1.23 173.107452 2.957 173.526627 2.019 175.123123 39.823002 180.080887 1.406 208.07579 1.927 222.092361 1.566 251.081787 1.035 END IONS BEGIN IONS TITLE=CCMSLIB00010136445 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136445 SCANS=6721 121.075768 7.169 147.091492 71.898003 173.106964 6.821 173.523163 5.968 175.123001 100.0 382.154846 20.247999 516.238281 48.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010136446 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Enzastaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136446 SCANS=6722 55.0541 0.824 68.049133 2.845 80.049187 2.675 82.064774 5.312 83.072655 7.135 92.049599 1.061 93.057091 3.76 94.064789 4.213 96.080475 2.367 106.064789 3.26 110.059784 10.276 118.064926 1.838 120.080559 12.288 121.075821 77.436996 121.084633 1.24 130.065094 3.595 132.080521 4.437 133.075806 3.834 134.096359 1.927 144.080688 6.192 146.083725 2.331 146.096375 5.333 147.091553 66.82 158.096451 6.399 170.096436 0.978 173.107605 2.932 173.524353 1.694 175.123138 100.0 208.07637 1.719 222.091934 2.237 251.082062 1.886 311.155273 0.96 382.156952 2.581 END IONS BEGIN IONS TITLE=CCMSLIB00010136447 PEPMASS=314.102 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=MCE-DRUG NAME=Benorilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136447 SCANS=6723 42.03389 0.134 43.01786 4.503 53.002182 0.46 54.010017 0.133 55.017811 0.146 55.054176 0.164 57.934753 0.26 61.01049 0.431 63.022846 0.105 63.997528 0.601 65.036469 0.113 65.038475 70.998001 65.04052 1.088 65.044434 0.08 66.046349 0.113 67.041565 0.325 67.054131 0.114 75.022858 0.144 79.021057 4.518 79.054108 0.203 80.049294 0.297 81.057251 0.123 82.064972 0.785 91.054092 1.993 92.02562 0.121 92.049339 2.229 93.033379 5.516 93.05719 0.543 105.069748 0.512 107.08535 3.254 109.052132 0.725 109.064659 0.39 110.055351 0.158 110.059898 19.358 110.062653 0.189 110.064819 0.153 111.043953 6.187 111.046227 0.122 119.085579 0.241 121.007866 0.311 121.014473 0.117 121.023201 0.431 121.025681 0.075 121.028297 100.0 121.030579 2.336 121.033401 0.791 121.035942 1.083 121.03923 5.382 121.044533 0.352 121.048912 0.419 126.046295 0.255 134.059891 0.431 135.080368 1.377 137.9543 0.212 145.065079 0.579 149.714798 0.319 149.716919 0.4 152.061096 0.139 152.063187 0.19 152.070496 27.902 152.07785 0.215 152.951569 0.619 153.959381 0.408 155.049057 1.124 155.06076 0.295 156.052429 0.277 163.039047 3.308 173.518936 0.169 173.5215 0.225 173.524429 0.247 173.526703 0.11 181.016418 0.258 194.962296 0.211 213.963974 0.254 215.959167 0.177 230.081253 0.165 272.09198 9.008 272.111145 0.111 281.998169 0.168 314.103485 1.096 END IONS BEGIN IONS TITLE=CCMSLIB00010136448 PEPMASS=314.102 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=MCE-DRUG NAME=Benorilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136448 SCANS=6724 43.01775 1.746 61.01049 0.866 63.997528 1.208 65.038399 3.773 79.021057 9.073 91.053978 0.812 92.049225 0.427 93.033325 1.871 105.069763 0.955 107.08535 1.646 110.059914 26.527 111.044044 2.427 119.085579 0.484 121.007866 0.624 121.028313 100.0 121.035889 2.175 121.0383 3.254 121.044807 0.707 121.048912 0.841 134.059967 0.865 135.080414 2.765 137.9543 0.427 145.065079 1.164 152.070602 38.068001 152.951569 1.243 153.959381 0.82 155.049057 2.257 155.06076 0.593 156.052429 0.557 163.039047 6.643 173.518936 0.34 173.520966 0.451 181.016418 0.517 194.962296 0.424 213.963974 0.509 215.959167 0.356 230.081253 0.332 272.09198 18.09 281.998169 0.338 314.103485 2.201 END IONS BEGIN IONS TITLE=CCMSLIB00010136449 PEPMASS=314.102 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=MCE-DRUG NAME=Benorilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136449 SCANS=6725 43.01775 1.923 61.01049 0.954 63.997528 1.33 65.038399 4.157 79.020988 6.714 91.053978 0.895 92.049225 0.471 93.033325 2.061 105.069763 1.052 107.08535 1.813 110.059914 29.223 111.044044 2.674 119.085503 0.533 121.028328 100.0 121.0383 3.585 121.045219 0.566 121.048981 0.899 134.059967 0.953 135.08017 0.589 137.9543 0.47 145.065079 1.282 152.070679 29.909 152.951508 1.37 153.959381 0.903 155.04895 1.014 155.06076 0.653 173.520966 0.497 181.016418 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010136450 PEPMASS=314.102 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=MCE-DRUG NAME=Benorilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136450 SCANS=6726 79.021141 9.928 121.007881 0.593 121.028351 100.0 121.048897 0.737 135.08049 3.034 152.070572 26.965 155.049026 2.144 156.052658 0.603 163.039047 7.289 173.518936 0.373 215.959167 0.391 230.081253 0.364 272.091888 19.848 281.998169 0.37 314.103485 2.415 END IONS BEGIN IONS TITLE=CCMSLIB00010136451 PEPMASS=314.102 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=MCE-DRUG NAME=Benorilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136451 SCANS=6727 79.021027 9.073 107.085342 0.483 119.08567 0.389 121.007851 0.624 121.028275 100.0 121.035889 2.175 121.04451 0.707 121.048851 0.841 135.080399 2.747 152.070557 38.068001 152.951736 0.415 155.049133 2.257 156.052216 0.557 163.039047 6.175 194.962296 0.424 213.963974 0.509 272.092255 4.845 END IONS BEGIN IONS TITLE=CCMSLIB00010136452 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136452 SCANS=6728 51.02298 0.68 53.038628 0.22 54.033928 0.258 55.017921 0.212 65.038574 0.554 74.096085 1.505 77.038582 3.088 91.05423 0.628 92.049454 0.657 93.057304 0.412 95.049149 2.27 96.044464 0.221 104.049492 0.561 105.033463 1.578 105.044708 0.405 117.057312 0.695 118.065186 0.476 127.041725 0.226 128.049515 1.19 129.010254 0.267 132.044403 0.27 138.010468 0.805 142.05246 0.225 142.065323 0.384 144.068268 0.237 146.060181 0.311 149.702545 0.336 149.710052 0.539 149.71582 1.351 149.726166 0.434 150.010529 0.54 151.018372 0.637 153.044754 0.217 153.057373 0.614 154.06517 1.725 155.073074 0.244 162.010666 1.121 163.018417 10.532 164.02626 1.433 165.069977 0.564 166.065338 0.843 167.073059 7.245 168.068344 0.45 168.080902 1.236 173.517334 0.549 173.524109 0.812 173.526077 0.411 173.528229 0.612 176.026428 0.233 176.062271 0.295 177.034088 7.86 178.029449 0.431 179.037155 3.387 179.072983 0.279 180.021362 0.387 180.080933 1.197 188.026245 6.135 189.021561 2.496 191.073074 1.195 192.068237 0.404 192.080948 3.001 193.088776 3.258 200.026367 0.401 201.034058 2.49 202.041946 3.394 202.065262 0.6 203.037308 0.837 203.049698 0.509 203.073135 2.618 204.081024 2.449 205.016953 0.25 205.076294 3.941 205.08876 0.357 213.034286 0.447 214.042099 2.635 215.037399 1.409 215.050003 0.454 216.045303 0.9 217.029297 0.408 218.084183 2.846 219.09198 14.767 220.076035 0.419 220.099777 4.545 221.083817 0.655 226.029404 0.237 226.042099 0.278 227.037598 0.204 227.049957 0.604 228.057709 4.535 229.053101 0.582 229.076202 0.49 230.084229 0.357 238.042023 3.425 239.037445 3.788 239.049683 0.401 240.045135 3.527 241.052856 0.248 244.040054 0.713 247.086945 0.935 248.094604 2.081 252.045242 0.243 253.052979 5.793 254.060715 1.68 255.068512 13.205 256.052521 2.024 265.052856 0.501 266.036957 0.423 266.060944 0.599 267.044922 0.764 268.040802 1.468 281.048401 0.227 282.055847 0.799 283.045227 0.693 283.048737 0.418 283.063599 100.0 283.078033 0.365 283.082001 0.573 356.1521 1.06 END IONS BEGIN IONS TITLE=CCMSLIB00010136453 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136453 SCANS=6729 74.096085 3.289 105.033386 1.121 167.072784 2.08 173.517334 1.201 173.524139 1.543 173.528229 1.338 177.033722 3.124 179.036804 1.934 188.025894 3.186 201.033813 1.997 202.041718 3.495 204.081161 1.16 214.042191 1.068 219.091797 5.704 220.09967 4.612 228.057526 3.297 238.041901 3.911 240.044907 2.05 248.094589 2.698 253.052811 1.356 254.06076 1.289 255.068466 13.372 256.052521 1.868 268.04248 1.194 283.06369 100.0 356.1521 2.317 END IONS BEGIN IONS TITLE=CCMSLIB00010136454 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136454 SCANS=6730 74.096115 3.238 105.033386 2.328 167.072784 4.32 173.528229 2.78 177.033722 6.49 179.036804 4.018 188.025894 6.618 201.033813 4.149 202.041718 7.261 204.081161 2.409 214.042191 2.219 219.091797 11.849 220.09967 9.581 228.057526 6.85 238.041901 8.124 240.044907 4.259 248.094589 5.605 253.052811 2.816 254.06076 2.678 255.068466 27.780001 256.052521 3.88 268.04248 2.481 283.06369 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136455 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136455 SCANS=6731 74.096092 3.209 173.517426 1.201 173.524139 1.543 283.06369 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136456 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136456 SCANS=6732 74.096054 3.367 173.517242 1.156 283.06369 100.0 356.1521 2.372 END IONS BEGIN IONS TITLE=CCMSLIB00010136457 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136457 SCANS=6733 105.033386 2.328 167.07283 3.553 173.527786 2.752 177.033783 6.49 179.03688 4.018 188.025909 6.618 201.033371 4.149 202.041718 7.261 214.042191 2.219 219.091934 11.849 220.099625 7.761 228.057312 6.85 238.041931 8.124 240.044998 4.259 248.094696 3.635 253.052917 2.816 254.061111 2.26 255.068451 27.780001 256.052338 3.88 268.04248 2.481 283.06369 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136458 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136458 SCANS=6734 74.096107 1.368 173.517426 1.201 283.06369 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136460 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=MCE-DRUG NAME=hydrocortisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 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-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136460 SCANS=6736 43.01775 55.081001 97.064514 42.549999 105.069458 41.491001 121.064583 91.665001 149.717422 82.322998 152.95163 100.0 173.522156 67.385002 173.525467 62.856998 241.159012 41.097 327.194275 44.297001 END IONS BEGIN IONS TITLE=CCMSLIB00010136461 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=MCE-DRUG NAME=hydrocortisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 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-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136461 SCANS=6737 43.01775 55.081001 97.064629 42.549999 105.069458 41.491001 121.064568 91.665001 149.718079 73.697998 152.951584 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136462 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=MCE-DRUG NAME=hydrocortisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 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-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136462 SCANS=6738 97.064392 67.218002 121.064613 84.549004 152.951721 71.212997 173.525467 100.0 241.159012 65.383003 327.194275 70.473 END IONS BEGIN IONS TITLE=CCMSLIB00010136464 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136464 SCANS=6740 41.038654 2.086 42.033901 4.632 43.017883 7.872 43.054287 1.897 51.004185 2.392 51.023022 1.759 52.01823 7.113 53.038704 0.695 54.033871 6.319 55.029121 2.362 56.013119 1.473 57.013592 9.93 58.028694 5.644 63.022991 2.008 67.029045 0.673 68.049339 3.729 69.033485 1.086 70.064987 100.0 70.06958 1.586 71.049065 4.329 75.004143 2.734 77.013412 4.159 77.019783 1.905 77.038605 2.099 79.029045 14.313 81.013588 4.906 81.044693 1.337 83.029198 0.947 86.023552 10.555 88.075554 91.964996 95.049187 1.504 96.044296 0.661 101.019775 12.733 104.024323 4.182 106.03788 0.609 106.039963 26.238001 107.029198 10.06 107.047783 2.187 114.054909 32.851002 121.050873 2.458 124.050545 0.98 127.035393 81.761002 127.038231 0.704 127.054428 0.645 131.035278 1.043 133.050903 48.798 134.058884 0.784 139.035385 1.332 145.064804 1.028 146.052658 2.942 147.060516 5.674 148.061905 3.262 149.713593 1.536 149.7155 4.517 149.718033 1.994 151.035461 4.099 152.043274 3.336 159.06665 1.449 160.061874 38.486 161.045807 0.782 161.069733 1.014 165.051346 2.266 167.066879 95.939003 173.082443 8.738 173.515137 1.376 173.523743 2.466 173.525925 1.439 173.530563 1.476 176.057144 2.014 187.08522 0.739 188.056915 32.458 188.076172 1.372 200.093872 4.431 228.088684 11.371 261.10788 1.846 287.111237 6.769 314.121643 29.674999 315.10498 0.846 315.129303 0.82 342.116211 44.354 429.184753 42.479 END IONS BEGIN IONS TITLE=CCMSLIB00010136465 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136465 SCANS=6741 43.017811 3.058 58.028595 2.893 68.049339 3.729 70.06498 100.0 70.06958 1.586 71.049019 3.756 86.023483 7.982 88.075554 91.964996 114.054916 32.851002 121.05088 1.916 127.03537 25.296 133.050934 8.707 147.060562 5.674 148.06192 3.262 152.043365 1.592 160.062027 8.791 165.051514 2.266 167.067017 66.858002 173.082657 4.017 173.515137 1.376 173.523468 2.466 173.530563 1.476 176.057144 2.014 188.057022 25.391001 188.076172 1.372 200.093872 4.431 228.088776 11.371 261.108124 1.846 287.11145 6.769 314.122467 13.815 342.116425 33.391998 429.184753 42.479 END IONS BEGIN IONS TITLE=CCMSLIB00010136466 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136466 SCANS=6742 43.017746 3.058 58.028614 2.893 68.049301 3.729 70.064919 100.0 70.069389 1.586 71.048935 3.756 86.023422 7.982 88.075516 55.547001 114.054878 16.716999 121.05088 1.916 127.035393 25.296 133.050934 8.707 147.060562 5.674 148.06192 3.262 152.043365 1.592 160.062027 8.791 165.051514 2.266 167.067047 66.858002 173.082657 4.017 173.530563 1.476 176.057571 1.805 188.057083 25.391001 188.076172 1.372 200.093872 4.431 228.089005 9.568 261.108124 1.846 287.111816 6.769 314.12326 12.407 342.118011 4.448 END IONS BEGIN IONS TITLE=CCMSLIB00010136467 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136467 SCANS=6743 70.064804 5.067 88.075256 36.181999 114.054573 7.242 173.515137 3.239 342.115814 31.104 429.184753 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136468 PEPMASS=429.185 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=MCE-DRUG NAME=Larotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 INCHIAUX=NYNZQNWKBKUAII-KBXCAEBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136468 SCANS=6744 43.017883 3.01 58.028561 1.625 68.049431 1.92 70.065079 77.714996 70.069786 1.583 71.049133 3.083 86.023567 5.882 88.07563 100.0 114.054962 35.721001 127.035172 3.282 167.06694 35.529999 173.523468 2.681 176.056763 2.19 188.056946 21.693001 228.088577 12.364 287.110291 2.409 314.121735 15.022 342.116455 36.308998 END IONS BEGIN IONS TITLE=CCMSLIB00010136469 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136469 SCANS=6745 50.015179 0.523 51.004147 0.371 57.013523 0.904 63.022938 1.282 72.983994 0.372 82.021294 0.76 86.01506 0.488 87.022926 1.282 97.032143 0.341 98.016266 0.83 98.999588 3.256 99.004066 0.723 100.011925 0.669 101.019745 0.995 102.027527 0.827 107.016693 0.396 108.024368 1.162 111.023003 0.346 113.038536 0.367 114.033859 0.465 114.046402 0.729 122.999573 1.223 126.034943 2.587 127.022797 16.559999 128.006836 0.833 128.03064 0.79 129.038391 4.654 137.038589 3.79 138.033875 0.838 138.046432 12.786 139.054306 1.047 140.049576 0.992 141.057205 0.422 145.033386 0.971 146.041245 1.194 146.999619 1.077 149.015289 1.599 149.699753 0.502 149.706467 0.687 149.71283 0.346 149.715439 2.438 149.71785 2.04 149.725174 0.818 149.731308 0.337 155.017639 5.163 156.025452 6.596 156.056992 0.649 164.049591 10.273 165.044922 0.601 165.057449 7.534 166.065323 0.413 172.007416 0.337 173.015457 29.283001 173.518936 1.162 173.521835 1.335 173.524719 1.434 173.527237 1.255 174.010666 1.492 179.060532 0.59 183.0681 1.378 191.060562 3.929 192.068298 35.164001 193.052399 0.766 200.026321 62.861 220.063614 0.813 225.057663 0.487 226.0298 0.526 227.037399 5.647 228.045151 4.512 251.060532 0.473 252.068481 0.613 254.02449 0.604 255.001205 0.871 255.016541 0.533 255.032181 100.0 255.044998 0.38 255.047821 0.762 256.055969 0.659 272.075195 0.353 273.082581 0.504 279.079407 0.349 300.069977 0.426 300.093109 0.503 307.043701 0.4 314.048492 0.453 327.080627 1.391 334.054596 0.459 335.061798 0.336 335.063904 0.856 336.046478 0.681 354.060883 0.799 356.051971 0.386 362.049438 2.655 363.057251 1.687 364.06488 0.704 383.063446 20.205999 490.08017 12.683 END IONS BEGIN IONS TITLE=CCMSLIB00010136470 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136470 SCANS=6746 126.034752 1.146 127.022575 2.932 129.03833 3.156 155.017578 6.165 156.025406 7.876 173.518936 1.388 173.521255 1.594 173.527252 1.498 228.044891 1.18 255.001205 1.04 255.032333 100.0 335.065186 1.022 354.061707 0.954 362.050018 3.17 363.057739 1.729 364.064728 0.841 383.06369 24.128 490.08017 15.145 END IONS BEGIN IONS TITLE=CCMSLIB00010136471 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136471 SCANS=6747 126.034752 1.146 127.022575 2.932 129.038086 3.156 155.017456 6.165 156.02533 7.876 173.527252 1.498 228.044891 1.18 255.032272 100.0 335.065186 1.022 354.061951 0.954 362.050079 3.17 363.0578 1.729 364.064728 0.841 383.063568 2.942 END IONS BEGIN IONS TITLE=CCMSLIB00010136472 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136472 SCANS=6748 173.518982 9.163 173.521255 10.525 383.06369 16.34 490.08017 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136473 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136473 SCANS=6749 129.038635 4.932 155.018082 2.827 156.025833 2.7 173.518875 2.435 255.001205 1.975 255.03244 100.0 354.061401 1.589 362.049896 3.312 363.057678 2.855 383.06369 45.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010136474 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136474 SCANS=6750 126.034752 1.146 127.022575 2.932 129.038086 3.156 155.017456 6.165 156.025284 7.876 173.527252 1.498 228.044891 1.18 255.032288 100.0 335.065186 1.022 354.061951 0.954 362.050079 3.17 363.0578 1.729 364.064728 0.841 383.063995 2.942 END IONS BEGIN IONS TITLE=CCMSLIB00010136475 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136475 SCANS=6751 173.518982 9.163 383.06369 16.34 490.079834 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136476 PEPMASS=490.08 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=MCE-DRUG NAME=Vemurafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136476 SCANS=6752 129.038635 4.932 155.018082 2.827 156.025833 2.7 173.518875 2.435 255.001205 1.975 255.032349 100.0 354.061401 1.589 362.049896 3.312 363.057678 2.855 383.063385 45.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010136477 PEPMASS=407.121 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=MCE-DRUG NAME=Tasquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136477 SCANS=6753 41.026096 0.108 50.015163 0.132 51.02298 0.575 52.018204 0.09 53.002251 0.055 53.038612 0.271 54.033855 1.36 54.259186 0.058 55.017876 0.216 58.013264 0.16 58.015766 0.224 62.518044 0.112 63.022957 0.232 64.030777 0.077 65.026001 0.098 65.038567 10.451 65.040565 0.119 66.033798 0.13 66.046394 6.932 67.041634 0.56 68.997116 0.138 75.022911 0.069 76.030724 0.248 78.033813 0.278 78.046387 0.138 79.017815 0.08 79.041725 0.06 79.054268 0.062 81.03347 0.093 92.025665 0.593 92.049469 1.919 93.033485 0.161 93.053833 0.096 93.057304 26.893999 93.060226 0.36 93.062859 0.079 94.041313 6.502 95.049118 0.14 96.04438 0.188 102.033791 0.062 103.041679 0.38 104.025711 0.057 104.049484 0.717 105.033508 0.103 105.057312 0.169 108.020676 0.07 108.056946 0.128 109.028427 0.212 110.036263 0.124 110.060043 0.085 111.044052 3.095 114.033882 0.135 115.041679 0.215 116.049408 0.061 120.020714 0.062 120.039345 0.122 120.041916 0.06 120.044403 24.42 120.046761 0.349 120.049461 0.212 120.052383 0.056 121.028442 0.327 121.039612 0.749 121.047005 0.082 121.052231 20.545 121.054466 0.25 121.057327 0.16 130.039795 0.06 131.036621 0.216 132.044418 0.452 133.052261 0.422 136.039352 0.482 136.075714 1.559 138.055008 0.385 143.036591 0.074 146.023758 0.09 148.039337 0.351 149.040131 0.128 149.043686 0.069 149.047165 17.190001 149.049911 0.21 149.054153 0.111 149.704529 0.168 149.713028 0.142 149.715668 0.326 149.718658 0.239 149.731995 0.12 160.039352 0.091 161.047226 0.382 161.071136 0.09 164.070679 1.077 173.521515 0.079 173.523651 0.196 173.52655 0.191 173.530396 0.169 188.034424 0.644 189.042175 0.131 206.04509 0.19 216.988205 0.175 217.024796 0.187 217.027359 0.151 217.037216 29.635 217.046936 0.11 217.049606 0.206 217.055069 0.528 217.074844 0.177 217.086731 0.221 231.990875 0.185 232.006348 0.63 232.017334 0.491 232.027557 0.055 232.035202 0.075 232.042892 0.229 232.046982 0.516 232.049896 0.416 232.060745 100.0 232.071548 0.512 232.074463 0.749 232.078171 0.209 232.082336 0.16 232.104492 0.403 232.115479 0.562 232.131134 0.171 233.063812 0.074 235.04776 31.566999 235.068771 0.412 235.104248 0.228 250.010468 0.224 250.05574 0.094 250.071365 29.202 250.094681 0.241 250.131302 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010136478 PEPMASS=407.121 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=MCE-DRUG NAME=Tasquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136478 SCANS=6754 58.013264 0.199 58.016815 0.17 93.057312 1.335 94.041336 0.606 120.044426 1.591 121.052193 3.103 136.039246 0.171 136.075668 1.946 148.039093 0.148 149.047165 9.547 149.704529 0.21 149.718582 0.298 149.731995 0.149 161.04718 0.199 164.070602 1.344 173.527267 0.238 173.530396 0.21 188.035126 0.15 216.988205 0.218 217.037155 36.710999 217.055359 0.659 217.074844 0.222 217.086731 0.276 231.990875 0.231 232.006348 0.786 232.017334 0.613 232.060928 100.0 232.104492 0.503 232.115479 0.702 232.131134 0.213 235.047699 39.408001 235.068771 0.515 235.104248 0.284 250.010468 0.279 250.071442 36.457001 250.094681 0.301 250.131302 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010136479 PEPMASS=407.121 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=MCE-DRUG NAME=Tasquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136479 SCANS=6755 58.013264 0.199 58.016804 0.17 149.704529 0.21 149.718582 0.298 149.731995 0.149 173.527267 0.238 217.038864 0.403 231.990875 0.231 232.006287 0.786 232.017151 0.613 232.060852 100.0 232.10434 0.503 232.115524 0.702 232.130951 0.213 250.011276 0.214 250.071472 35.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010136480 PEPMASS=407.121 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=MCE-DRUG NAME=Tasquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136480 SCANS=6756 93.057312 3.387 94.041336 1.539 120.044426 4.038 121.052193 7.874 136.039246 0.434 136.075668 4.939 148.039093 0.375 149.047165 24.226 161.04718 0.505 164.070602 3.411 188.035126 0.382 216.988205 0.554 217.037109 93.154999 217.055359 1.673 217.074844 0.562 217.086731 0.699 232.060608 43.999001 235.047699 100.0 235.068771 1.307 235.104248 0.722 250.071091 64.385002 250.094681 0.765 250.131302 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010136481 PEPMASS=407.121 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=MCE-DRUG NAME=Tasquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136481 SCANS=6757 58.01683 0.186 173.530396 0.286 217.03894 0.708 232.006424 0.84 232.017532 0.73 232.061096 100.0 232.104752 0.407 232.115417 0.61 232.131332 0.267 235.047836 0.199 250.009842 0.379 250.07164 49.547001 END IONS BEGIN IONS TITLE=CCMSLIB00010136482 PEPMASS=415.166 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=MCE-DRUG NAME=EDO-S101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26) INCHIAUX=GISXTRIGVCKQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136482 SCANS=6758 40.131077 0.421 41.038658 0.412 44.127045 1.634 44.129494 1.707 46.128239 0.912 46.130657 0.847 51.022961 1.95 53.038605 1.272 55.05423 2.069 63.022861 0.601 65.038559 8.87 67.054199 0.415 69.033501 0.778 77.038551 1.768 78.046364 3.421 79.054192 3.118 91.054184 23.584999 93.069862 1.165 95.049103 8.441 103.054169 3.547 104.061996 5.466 105.044708 1.717 105.069778 0.673 107.085472 4.283 109.064735 0.777 115.054207 1.592 117.069832 2.277 119.085472 61.990002 119.087952 0.766 131.060364 0.807 132.068192 0.834 133.064774 0.812 135.080322 3.31 145.076157 1.954 146.083939 2.71 147.091614 1.166 149.711426 0.652 149.714249 2.137 149.717407 2.155 149.720703 0.85 149.727814 0.878 157.07608 0.914 158.071289 17.166 158.084045 0.376 159.091782 5.053 160.086868 2.869 160.100021 0.984 170.071426 3.922 171.079361 1.546 172.087128 19.951 172.099442 1.289 173.095016 24.495001 173.107513 0.531 173.520493 1.076 173.5233 1.354 173.526367 0.838 174.102737 1.597 184.087173 1.069 185.094971 3.012 185.107422 0.442 186.102722 7.537 187.110672 37.334999 198.102859 4.358 199.110718 1.854 200.1185 14.437 201.126221 2.682 212.118927 1.369 213.126495 3.127 214.13446 2.776 222.079758 7.842 226.134369 0.952 228.14978 0.395 234.07991 3.571 236.095444 24.253 240.15007 2.438 242.165573 15.898 248.095139 1.161 249.10321 5.104 250.111984 0.84 254.165558 2.467 256.14502 1.303 256.181152 4.025 257.152893 2.88 262.111359 2.16 270.056793 7.729 270.160187 1.503 271.168579 8.497 282.197357 1.113 283.15625 2.397 284.176056 1.207 285.080109 7.714 285.143799 1.497 285.171722 100.0 297.171661 32.339001 298.088135 6.458 298.178864 0.855 299.187439 10.531 311.187256 0.944 312.103882 1.617 318.173981 1.916 325.202789 4.339 333.148743 2.18 361.179138 20.239 397.109589 1.341 397.157135 90.898003 397.216766 0.803 415.167877 53.251999 END IONS BEGIN IONS TITLE=CCMSLIB00010136483 PEPMASS=415.166 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=MCE-DRUG NAME=EDO-S101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26) INCHIAUX=GISXTRIGVCKQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136483 SCANS=6759 44.127045 1.634 44.129494 1.707 46.128239 0.912 46.130657 0.847 55.054214 2.069 69.033501 0.778 91.054184 3.604 107.08548 3.199 119.085419 42.702999 133.064774 0.812 135.080307 3.31 145.076233 1.954 146.083923 2.71 147.091614 1.166 149.714172 2.137 149.727814 0.878 158.071396 2.494 159.091797 5.053 160.086853 2.869 160.100021 0.984 170.071426 0.946 171.079361 1.546 172.087189 19.951 172.099243 1.289 173.095062 24.495001 173.519989 1.076 174.102768 1.597 184.087082 1.069 185.094986 2.376 186.102753 7.537 187.110703 37.334999 198.102905 4.358 199.110764 1.854 200.118561 14.437 201.126175 2.682 212.119293 1.369 213.126541 3.127 214.134613 2.776 222.079758 7.842 226.13446 0.952 234.080063 3.571 236.095459 24.253 240.150116 2.438 242.165634 15.898 248.095139 1.161 249.103287 5.104 250.111984 0.84 254.165634 2.467 256.145111 1.303 256.181152 4.025 257.152985 2.88 262.111359 2.16 270.056793 7.729 270.160187 1.503 271.16864 8.497 282.197357 1.113 283.156464 2.397 284.176086 1.207 285.080261 7.714 285.143799 1.497 285.171783 100.0 297.171722 32.339001 298.088135 6.458 298.178864 0.855 299.187531 10.531 311.187256 0.944 312.103882 1.617 318.173981 1.916 325.202911 4.339 333.148743 2.18 361.179657 11.308 397.109589 1.341 397.157135 90.898003 397.216766 0.803 415.167877 53.251999 END IONS BEGIN IONS TITLE=CCMSLIB00010136484 PEPMASS=415.166 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=MCE-DRUG NAME=EDO-S101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26) INCHIAUX=GISXTRIGVCKQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136484 SCANS=6760 55.054214 2.069 69.033501 0.778 91.054184 3.604 107.08548 3.199 119.085533 32.296001 145.076233 1.954 146.083923 2.71 147.091614 1.166 149.714645 1.596 158.071396 2.494 159.091797 5.053 160.086853 2.869 160.100021 0.984 170.071426 0.946 171.079361 1.546 172.087189 19.951 172.099243 1.289 173.095062 24.495001 174.102768 1.597 184.087082 1.069 185.094986 2.376 186.102753 7.537 187.110718 37.334999 198.102905 4.358 199.110764 1.854 200.118561 14.437 201.126175 2.682 212.119293 1.369 213.126541 3.127 214.134613 2.776 222.079758 7.842 226.13446 0.952 234.080063 3.571 236.095459 24.253 240.150116 2.438 242.165634 15.898 248.095139 1.161 249.103287 5.104 250.111984 0.84 254.165634 2.467 256.145111 1.303 256.181152 4.025 257.152985 2.88 262.111359 2.16 270.056793 7.729 270.160187 1.503 271.16864 8.497 282.197357 1.113 283.156464 2.397 284.176086 1.207 285.08017 7.714 285.143799 1.497 285.171783 100.0 297.171722 32.339001 298.088318 6.458 298.178864 0.855 299.187531 10.531 311.187256 0.944 312.103882 1.617 318.173981 1.916 325.202942 4.339 333.148743 2.18 361.179474 7.484 397.155853 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010136485 PEPMASS=415.166 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=MCE-DRUG NAME=EDO-S101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26) INCHIAUX=GISXTRIGVCKQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136485 SCANS=6761 44.127045 1.798 44.129494 1.877 119.085335 43.687 135.080383 2.998 187.110245 1.917 285.080566 2.494 285.171844 6.432 298.08728 1.615 299.187439 0.938 325.20285 1.245 361.179779 12.44 397.109589 1.475 397.157135 100.0 415.167694 15.737 END IONS BEGIN IONS TITLE=CCMSLIB00010136486 PEPMASS=415.166 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=MCE-DRUG NAME=EDO-S101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26) INCHIAUX=GISXTRIGVCKQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136486 SCANS=6762 46.128239 1.713 46.130657 1.591 119.085419 80.191002 133.064774 1.525 135.080231 6.215 149.713806 4.013 149.727814 1.649 173.519989 2.021 397.157257 64.092003 397.216766 1.507 415.167938 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136487 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136487 SCANS=6763 41.038677 0.903 42.033958 0.506 42.524223 0.077 44.979439 0.268 46.995056 0.347 50.015133 0.401 51.022961 0.596 53.002312 0.134 53.038628 0.078 55.67889 0.168 57.033531 3.942 59.049168 0.548 62.989933 2.101 63.022926 0.786 65.005569 5.704 65.038589 0.364 71.009773 0.199 71.011841 0.145 71.014694 0.223 74.01506 0.553 75.022896 0.546 76.030724 0.545 77.038567 0.345 78.046394 0.245 78.984848 2.728 81.000542 0.435 85.010635 0.503 86.015068 0.17 87.022873 0.53 89.038544 0.825 91.054283 0.308 92.049553 0.189 95.049133 0.926 98.015076 0.417 99.022926 0.201 100.030724 0.172 102.046432 0.474 103.02121 0.112 103.054268 0.67 105.044716 0.185 110.060158 0.109 111.022911 0.087 113.038559 0.888 114.033745 0.078 115.054291 2.292 116.049545 0.312 116.062088 0.106 117.057335 0.285 119.049324 0.106 121.026611 0.112 121.031754 27.886 121.035316 0.276 121.040092 0.446 121.051826 0.215 125.038635 0.112 126.046394 2.906 127.041626 0.131 127.054245 0.907 128.049545 0.612 128.062103 2.371 129.044846 0.132 129.057419 0.169 129.069962 1.001 130.065231 1.275 131.072983 0.341 134.060059 0.12 137.015366 0.766 139.05426 0.683 140.049591 0.428 140.062088 0.102 141.057388 0.434 141.069992 0.326 142.065247 4.532 142.07782 0.129 143.073059 1.497 143.085663 0.652 145.064896 0.864 146.060043 0.195 149.015244 0.13 149.712662 0.135 149.715439 0.471 149.718048 0.233 149.719803 0.074 150.023026 0.122 151.018463 0.74 152.062149 0.425 153.057526 0.2 153.069946 0.944 154.065186 15.321 155.060455 0.436 155.073029 8.147 160.075851 4.195 162.010696 0.303 163.018478 0.919 164.026306 5.33 165.034088 0.379 166.065277 0.552 167.07309 6.209 168.080933 15.587 169.080139 0.08 169.088715 13.184 170.087936 0.217 170.096527 34.585999 170.101044 0.088 170.105164 0.233 173.514801 0.149 173.522263 0.321 173.524597 0.356 173.527924 0.309 173.530762 0.236 176.026443 0.533 177.034195 4.957 178.041962 7.319 180.021317 0.268 188.026352 0.403 189.034073 0.417 190.041962 3.622 194.036896 0.362 202.042038 0.362 204.057617 14.11 205.054184 0.134 205.065384 30.377001 205.082718 0.322 205.109894 0.173 283.956238 0.211 283.977295 0.737 283.99176 0.566 284.02124 0.12 284.032196 0.459 284.03595 0.177 284.050842 100.0 284.065582 0.438 284.069336 0.483 284.075043 0.258 284.085815 0.078 284.109772 0.527 284.124939 0.757 284.146118 0.164 284.166901 0.169 501.096649 5.869 501.182037 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010136488 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136488 SCANS=6764 46.994904 0.17 55.67889 0.168 57.033478 2.398 59.049118 0.283 62.989906 1.115 65.005493 3.3 71.009773 0.199 71.014694 0.223 78.984917 0.22 85.010483 0.246 121.031677 27.886 121.040092 0.446 121.051826 0.215 137.015274 0.26 154.065063 0.782 155.072708 0.198 164.026138 0.844 165.033997 0.379 168.080795 4.715 169.088593 11.959 170.096375 17.874001 173.514801 0.149 173.522324 0.321 173.524948 0.356 173.528214 0.309 173.530762 0.236 177.034012 1.422 178.04184 6.458 189.033844 0.29 190.041809 1.782 204.05748 14.11 205.065277 30.377001 205.082718 0.322 205.109894 0.173 283.956238 0.211 283.977295 0.737 283.99176 0.566 284.050842 100.0 284.109772 0.527 284.124939 0.757 284.146118 0.164 284.166901 0.169 501.096649 5.869 501.182037 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010136489 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136489 SCANS=6765 46.994904 0.559 57.033478 7.893 59.049118 0.932 62.989906 3.67 65.005493 10.864 78.984917 0.724 85.010483 0.811 121.031677 91.797997 121.040092 1.469 121.051826 0.708 137.015274 0.857 154.065063 2.575 155.072708 0.652 164.026138 2.779 165.033997 1.248 168.080795 15.522 169.088593 39.368999 170.096375 58.84 173.514801 0.49 173.530914 0.735 177.034012 4.682 178.04184 21.26 189.033844 0.954 190.041809 5.866 204.05748 46.450001 205.065262 100.0 205.082718 1.06 205.109894 0.568 284.050659 51.731998 END IONS BEGIN IONS TITLE=CCMSLIB00010136490 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136490 SCANS=6766 71.009773 0.199 71.014694 0.223 121.031509 0.578 173.522324 0.321 173.528214 0.309 204.057541 0.565 205.065567 1.11 283.956238 0.211 283.977264 0.737 283.99176 0.566 284.050873 100.0 284.109802 0.527 284.125214 0.757 284.166901 0.169 501.098602 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010136491 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136491 SCANS=6767 55.67889 0.31 173.524948 0.658 173.530624 0.437 283.977386 0.633 283.99173 0.507 284.050812 100.0 284.109741 0.629 284.124359 0.697 284.146118 0.304 501.096405 10.858 501.182037 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010136492 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136492 SCANS=6768 46.994904 0.559 57.033478 7.893 59.049118 0.932 62.989906 3.67 65.005493 10.864 78.984917 0.724 85.010483 0.811 121.031677 91.797997 121.040092 1.469 121.051826 0.708 137.015274 0.857 154.065063 2.575 155.072708 0.652 164.026138 2.779 165.033997 1.248 168.080795 15.522 169.088577 39.368999 170.096359 58.84 173.530914 0.735 177.034012 4.682 178.041824 21.26 189.033844 0.954 190.041809 5.866 204.057465 46.450001 205.065247 100.0 205.082718 1.06 205.109894 0.568 284.050629 51.731998 END IONS BEGIN IONS TITLE=CCMSLIB00010136493 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136493 SCANS=6769 71.009773 0.199 71.014694 0.223 121.031509 0.578 173.522324 0.321 204.057541 0.565 205.065567 1.11 283.956238 0.211 283.977264 0.737 283.99176 0.566 284.050873 100.0 284.109802 0.527 284.125214 0.757 284.166901 0.169 501.098602 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010136494 PEPMASS=501.097 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=MCE-DRUG NAME=Rilematovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136494 SCANS=6770 55.67889 0.31 173.530624 0.437 283.977386 0.633 283.99173 0.507 284.050781 100.0 284.109741 0.629 284.124359 0.697 284.146118 0.304 501.096405 10.858 501.182037 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010136495 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136495 SCANS=6771 41.026093 1.637 42.033909 6.967 44.049538 5.457 45.033554 3.891 54.033875 1.18 55.041656 1.15 56.049496 36.486 57.057343 0.389 58.065071 14.415 68.0494 2.112 69.04464 0.39 69.05722 0.914 70.065086 30.408001 71.060402 1.03 72.044342 0.377 72.08065 1.229 74.059975 2.395 80.049492 0.473 81.044662 0.614 82.052498 0.753 82.065109 1.55 83.060333 4.689 83.072914 0.771 84.068146 13.708 84.08062 1.518 85.075935 1.115 86.059959 2.338 88.075523 7.039 95.060356 1.095 96.068184 0.77 97.075981 6.429 98.083755 1.899 99.091606 100.0 99.095444 0.476 99.097893 1.232 100.07563 6.394 100.099449 3.967 108.068146 0.953 108.08078 1.342 109.075951 0.433 111.091667 9.95 112.099503 12.352 113.10733 6.944 121.03968 1.441 122.083794 1.065 123.091637 2.063 127.086624 2.574 129.099503 0.477 129.102264 26.584 131.117966 2.238 137.070969 0.85 139.050232 1.57 148.086761 0.477 149.702042 0.362 149.707367 0.969 149.710052 0.558 149.711945 0.853 149.715271 2.176 149.718216 1.528 149.720261 1.07 149.727539 0.396 149.733139 0.425 151.086624 2.046 151.122742 0.478 155.060333 1.587 156.068024 0.583 161.107422 0.628 167.081665 0.696 168.068237 0.373 169.076141 0.479 170.071655 0.547 171.05542 0.556 173.518066 1.158 173.520691 1.438 173.523987 1.792 173.526657 1.6 173.53157 0.765 177.102753 0.384 179.118103 6.759 182.071442 1.901 182.084061 0.396 183.055374 0.403 183.079208 1.758 183.09198 0.507 184.06308 0.459 195.091644 0.504 196.087006 1.458 197.058563 1.686 197.095032 0.953 198.066254 0.983 198.079285 0.516 199.074203 0.675 210.066391 14.384 210.102692 0.969 211.074203 7.866 211.086853 0.396 211.110596 0.845 212.082153 1.613 213.102539 0.395 223.074493 0.361 224.082108 7.47 225.089981 5.261 225.10231 0.427 226.061386 0.511 226.097687 2.515 227.10556 0.48 238.061417 3.47 238.097748 6.864 239.069138 1.217 239.105545 5.177 240.077118 1.092 240.113388 3.255 240.149841 0.664 241.084625 0.401 241.097351 0.505 252.076965 1.412 252.113358 1.121 253.085159 1.236 253.121262 0.549 254.056122 2.585 254.092163 0.889 255.06427 0.503 256.144958 0.413 266.092529 0.908 267.100586 1.882 268.1091 3.025 268.144958 26.771999 269.117126 1.716 270.087921 0.792 282.087616 0.591 282.125854 0.843 283.095459 0.747 284.103424 1.095 295.131195 0.805 296.139893 52.414001 297.147675 3.417 298.15564 1.785 310.156281 0.914 312.134796 25.245001 338.186584 7.411 339.194519 2.338 340.202576 1.284 344.107788 0.821 362.116821 1.176 404.164185 3.259 514.247803 1.41 532.258789 18.555 END IONS BEGIN IONS TITLE=CCMSLIB00010136496 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136496 SCANS=6772 44.049492 2.186 56.049393 10.086 58.065048 14.415 68.049278 1.265 69.05722 0.914 70.06498 12.513 72.080574 1.229 74.059921 2.395 82.065117 1.55 83.060188 1.399 83.072914 0.771 84.068077 13.708 84.08062 1.518 85.075867 1.115 86.059891 2.338 88.075523 7.039 97.075951 6.429 98.083672 1.899 99.09156 100.0 99.097893 1.232 100.075546 3.856 100.099449 3.967 111.091675 9.95 112.099518 12.352 113.107338 6.944 127.086624 2.574 129.10228 24.948 131.117966 2.238 173.518066 1.158 173.520386 1.438 173.523132 1.575 173.527206 1.6 173.53157 0.765 179.118362 1.737 225.090714 1.183 226.097122 0.855 239.10614 1.161 240.077347 0.919 240.113647 0.979 253.085602 0.99 254.091965 0.889 267.100647 1.882 268.109314 3.025 268.145264 17.993 269.117126 1.716 282.126648 0.843 295.130951 0.805 296.140045 44.882 297.147797 3.417 298.155823 1.785 310.156281 0.914 312.135101 24.556999 338.186584 7.411 339.194519 2.338 340.202576 1.284 344.107788 0.821 362.116821 1.176 404.164185 3.259 514.247803 1.41 532.258789 18.555 END IONS BEGIN IONS TITLE=CCMSLIB00010136497 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136497 SCANS=6773 44.049419 2.186 56.049335 10.086 58.064972 14.415 68.04921 1.265 69.05722 0.914 70.064911 12.513 72.080574 1.229 74.059807 2.395 82.06498 1.55 83.060051 1.399 83.072914 0.771 84.067963 13.708 84.080521 1.518 85.075867 1.115 86.059784 2.338 88.07547 7.039 97.075844 6.429 98.083542 1.899 99.091461 100.0 99.098289 1.232 100.075432 3.856 100.09938 2.562 111.091476 3.021 112.099342 2.987 113.107208 3.029 127.086723 1.086 129.102112 10.517 131.117874 1.813 173.523132 1.575 173.53157 0.765 179.118362 1.737 225.090714 1.183 226.097122 0.855 239.10614 1.161 240.077347 0.919 240.113647 0.979 253.085602 0.99 254.091965 0.889 267.100647 1.882 268.109314 3.025 268.145233 17.993 269.117432 1.716 282.126648 0.843 295.130951 0.805 296.140259 37.763 297.147827 3.417 298.156158 1.785 310.155853 0.795 312.135345 24.556999 338.185394 1.056 339.195099 2.111 344.106812 0.821 END IONS BEGIN IONS TITLE=CCMSLIB00010136498 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136498 SCANS=6774 173.518066 6.24 173.527176 8.621 532.258789 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136499 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136499 SCANS=6775 44.049652 1.391 56.049557 5.175 58.06517 12.429 68.04937 1.307 70.065163 6.966 74.060158 1.742 82.065308 1.629 83.060402 1.304 84.068268 11.171 84.080772 1.376 86.060089 1.859 88.075668 3.633 97.076065 8.835 98.083923 1.362 99.091698 100.0 99.097496 1.742 100.075775 2.766 100.099495 5.653 111.091728 14.179 112.099564 17.601999 113.107391 9.895 127.086578 3.667 129.102341 35.550999 131.118042 3.189 173.520386 2.049 173.527252 2.082 268.145569 3.43 269.116669 1.588 296.139893 63.958 297.147736 3.19 298.155457 2.221 310.156677 1.303 312.134857 32.702 338.186737 10.561 339.194 3.332 340.202576 1.829 344.108765 1.162 362.116821 1.676 404.164185 4.645 514.247803 2.009 532.258789 4.738 END IONS BEGIN IONS TITLE=CCMSLIB00010136500 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136500 SCANS=6776 44.049419 2.186 56.049335 10.086 58.064964 14.415 68.04921 1.265 69.05722 0.914 70.064911 12.513 72.080574 1.229 74.059807 2.395 82.06498 1.55 83.060051 1.399 83.072914 0.771 84.06797 13.708 84.080521 1.518 85.075867 1.115 86.059784 2.338 88.075462 7.039 97.075844 6.429 98.083542 1.899 99.091454 100.0 99.098289 1.232 100.075432 3.856 100.09938 2.562 111.091476 3.021 112.099342 2.987 113.107208 3.029 127.086723 1.086 129.102097 10.517 131.117874 1.813 173.53157 0.765 179.118362 1.737 225.090714 1.183 226.097122 0.855 239.10614 1.161 240.077347 0.919 240.113647 0.979 253.085602 0.99 254.091965 0.889 267.100647 1.882 268.109314 3.025 268.145172 17.993 269.117432 1.716 282.126648 0.843 295.130951 0.805 296.140259 37.763 297.147827 3.417 298.156158 1.785 310.155853 0.795 312.135376 24.556999 338.185394 1.056 339.195099 2.111 344.106812 0.821 END IONS BEGIN IONS TITLE=CCMSLIB00010136502 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=MCE-DRUG NAME=Mirodenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(-c2nc3c(c(=O)[nH]2)n(CC)cc3CCC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 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=3 SPECTRUMID=CCMSLIB00010136502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136502 SCANS=6778 44.049652 1.391 56.049557 5.175 58.065189 12.429 68.04937 1.307 70.065163 6.966 74.060158 1.742 82.065308 1.629 83.060402 1.304 84.068253 11.171 84.080772 1.376 86.060089 1.859 88.075668 3.633 97.076065 8.835 98.083923 1.362 99.091713 100.0 99.097496 1.742 100.075775 2.766 100.099495 5.653 111.091759 14.179 112.099594 17.601999 113.107391 9.895 127.086578 3.667 129.102371 35.550999 131.118042 3.189 173.527252 2.082 268.145569 3.43 269.116669 1.588 296.139832 63.958 297.147736 3.19 298.155457 2.221 310.156677 1.303 312.134796 32.702 338.186737 10.561 339.194 3.332 340.202576 1.829 344.108765 1.162 362.116821 1.676 404.164185 4.645 514.247803 2.009 532.258789 4.738 END IONS BEGIN IONS TITLE=CCMSLIB00010136503 PEPMASS=392.106 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=MCE-DRUG NAME=Tonabersat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1 INCHIAUX=XLIIRNOPGJTBJD-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136503 SCANS=6779 43.017838 76.545998 43.019993 1.636 51.022949 0.364 59.049034 13.205 74.01506 0.208 77.038544 0.259 78.046356 0.251 79.054161 0.33 91.054184 0.906 93.069878 0.294 95.049057 0.78 107.048981 2.18 108.983864 0.666 121.064781 0.382 123.043915 0.4 130.041138 0.272 131.085388 0.411 133.064743 0.431 135.080475 1.837 149.059616 2.968 149.700256 0.263 149.703323 0.375 149.706635 0.511 149.70993 0.722 149.71344 0.758 149.715927 1.293 149.718872 0.75 149.722916 0.687 149.726135 0.538 149.729309 0.345 149.732391 0.272 156.984955 5.158 156.996216 0.734 159.080231 1.45 161.059662 27.190001 165.054611 1.055 173.059738 0.411 173.518387 0.549 173.520966 0.7 173.523483 0.788 174.011948 0.787 177.054749 0.617 177.091049 100.0 191.106842 0.267 201.091187 2.005 219.101715 29.424999 392.105255 1.435 END IONS BEGIN IONS TITLE=CCMSLIB00010136504 PEPMASS=392.106 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=MCE-DRUG NAME=Tonabersat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1 INCHIAUX=XLIIRNOPGJTBJD-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136504 SCANS=6780 43.017708 45.237 43.019993 1.636 59.048977 13.205 107.048752 2.18 135.080719 0.743 149.05954 2.968 156.984955 5.158 159.080032 1.231 161.059662 27.190001 173.518387 0.549 173.520966 0.7 174.011948 0.787 177.054749 0.617 177.091049 100.0 201.091248 2.005 219.101715 29.424999 392.105255 1.435 END IONS BEGIN IONS TITLE=CCMSLIB00010136505 PEPMASS=392.106 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=MCE-DRUG NAME=Tonabersat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1 INCHIAUX=XLIIRNOPGJTBJD-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136505 SCANS=6781 43.017689 100.0 43.019993 3.617 43.021011 2.839 59.048889 29.190001 107.048752 4.819 135.080719 1.644 149.05954 6.56 156.984924 11.401 159.07988 2.72 161.059769 2.009 173.518387 1.214 177.09111 24.282 201.091385 1.33 END IONS BEGIN IONS TITLE=CCMSLIB00010136506 PEPMASS=392.106 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=MCE-DRUG NAME=Tonabersat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1 INCHIAUX=XLIIRNOPGJTBJD-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136506 SCANS=6782 43.018063 1.008 59.049065 5.826 156.984634 0.693 161.059647 31.922001 173.520966 0.847 177.054825 0.747 177.091064 100.0 201.091187 1.714 219.10173 35.596001 392.105255 1.736 END IONS BEGIN IONS TITLE=CCMSLIB00010136507 PEPMASS=392.106 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=MCE-DRUG NAME=Tonabersat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1 INCHIAUX=XLIIRNOPGJTBJD-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136507 SCANS=6783 43.017918 2.524 59.049072 7.224 156.985123 1.764 159.080261 0.858 161.059662 27.190001 174.011948 0.787 177.054672 0.616 177.091019 100.0 201.091263 2.005 219.101685 22.254999 END IONS BEGIN IONS TITLE=CCMSLIB00010136508 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136508 SCANS=6784 41.038635 2.119 42.03389 0.581 43.017872 0.073 43.02914 0.301 44.049557 0.278 50.015133 0.555 51.022949 4.487 53.002239 0.08 53.038597 1.143 53.779675 0.156 54.010078 0.076 54.033848 0.352 55.017868 0.529 56.049492 0.827 57.044739 0.337 58.028755 2.077 58.065063 9.447 61.035393 0.165 62.015087 0.539 63.022888 4.496 65.038528 40.847 65.041138 0.221 66.033813 0.155 66.046371 2.603 67.017807 0.11 67.041649 0.146 68.049454 0.695 69.044724 0.099 69.057312 0.077 70.065041 0.305 71.060356 0.107 71.072868 0.365 73.052185 0.086 75.022858 0.096 77.038521 0.622 78.033768 0.159 79.054176 0.575 80.013084 0.107 80.049431 2.084 81.03344 0.15 81.044662 0.136 81.057274 0.106 82.028694 0.16 82.052437 0.078 82.065071 0.737 83.060333 0.202 84.04435 0.36 85.075966 0.436 89.038536 0.292 91.047913 0.08 91.050835 0.111 91.054146 100.0 91.056763 1.324 91.059479 0.185 91.067947 0.07 92.049416 0.269 93.03347 0.096 93.04464 0.103 94.041275 1.222 94.05249 0.384 94.065086 0.256 95.04908 0.713 95.060326 1.206 95.072899 0.194 96.044334 0.207 96.068161 0.31 97.039597 0.224 97.075981 0.162 98.060005 0.244 99.055267 0.214 99.091599 0.858 100.075592 1.578 102.046272 0.116 103.054153 2.243 103.05619 0.08 105.044678 0.096 105.069817 1.189 106.028671 0.203 107.03656 0.102 107.060341 0.325 108.044334 0.913 109.039597 0.529 109.075974 1.054 110.060013 0.342 111.055229 9.827 111.057625 0.082 112.063049 0.233 113.070862 0.156 115.054176 6.351 115.08654 0.172 116.049408 0.139 116.061974 0.793 117.057274 0.261 117.069817 4.181 118.065041 0.323 120.080696 0.42 121.039597 1.03 122.047386 0.306 122.060013 0.132 123.055214 0.552 123.067833 0.223 124.063072 2.134 124.086891 0.148 125.0709 1.508 126.054924 0.083 126.078682 0.321 127.054039 0.077 127.086388 0.509 128.049423 0.29 128.061996 1.724 129.057098 0.08 129.069809 1.855 129.102158 0.167 130.065063 0.985 131.049072 0.154 131.072861 0.336 131.085449 0.448 132.080719 0.309 133.064743 0.817 137.067703 0.073 137.070892 11.414 138.066132 0.915 139.086609 0.528 140.049438 0.2 141.057144 0.262 141.069778 0.504 142.065094 0.493 142.077621 0.564 143.072906 2.797 143.081421 0.093 143.085464 0.311 144.080734 0.729 145.064728 0.319 145.088394 0.102 146.059937 0.139 146.096344 0.496 148.075684 0.081 148.111923 0.601 149.706833 0.18 149.713364 0.239 149.715988 0.387 149.718384 0.253 149.725372 0.188 149.731339 0.121 150.09137 0.635 152.081772 0.649 153.089615 12.898 153.096848 0.092 154.065018 0.56 155.060287 0.276 155.072861 0.238 156.044266 0.078 156.080704 1.38 157.064713 0.072 157.075958 0.803 157.088486 0.276 157.101089 0.114 158.096375 0.839 159.091614 0.081 160.111938 0.155 162.127762 0.575 166.097519 0.958 168.068192 0.077 169.052109 0.072 170.060043 0.531 170.096466 0.33 171.091705 1.133 172.099533 0.689 172.112106 0.374 173.107422 0.241 173.516022 0.205 173.519409 0.266 173.523224 0.319 173.52565 0.31 173.530273 0.292 173.534088 0.157 181.075943 0.109 181.101166 0.14 182.060135 0.1 182.083832 0.228 183.068192 0.079 183.091888 0.081 184.063171 0.437 184.075745 1.089 185.070999 0.856 185.096039 0.109 185.107407 0.638 186.115128 0.234 187.123001 0.346 188.106995 0.231 189.13855 0.109 190.122635 5.356 195.091705 0.161 197.071121 0.129 197.107269 0.12 198.091476 0.097 199.086624 1.823 200.094421 2.172 201.10228 1.673 203.117889 0.471 213.10231 0.367 215.098907 0.171 215.102036 0.127 215.105957 0.499 215.108337 0.486 215.118011 69.096001 215.127884 0.092 215.130249 0.427 215.133759 0.191 215.140778 0.131 216.121506 0.106 229.121094 0.096 232.145294 0.165 235.144257 2.58 244.11441 0.166 244.12117 0.1 244.129837 0.405 244.132797 0.46 244.144485 70.377998 244.156219 0.183 244.159378 0.404 244.163528 0.185 244.171997 0.092 263.139099 1.894 421.224731 0.179 506.278534 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010136509 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136509 SCANS=6785 58.064892 38.894001 65.038589 1.145 70.064896 1.265 82.065018 1.444 91.05397 83.589996 100.07547 2.402 111.054977 2.57 117.069557 2.295 125.071045 1.496 127.086174 3.328 137.070755 9.437 148.111771 3.8 150.091522 1.547 153.089569 19.726999 166.097366 1.746 173.516022 1.97 173.519409 2.558 173.522079 2.723 173.525284 2.981 173.530273 2.809 173.534088 1.509 181.101166 1.342 190.122589 5.278 201.102112 3.064 203.117554 1.455 213.102036 1.447 215.118195 25.545 232.145294 1.585 235.144226 24.797001 244.115112 1.598 244.144623 100.0 263.139099 18.200001 421.224731 1.723 506.278534 2.11 END IONS BEGIN IONS TITLE=CCMSLIB00010136510 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136510 SCANS=6786 58.064953 46.528999 65.038589 1.37 70.064896 1.513 82.065018 1.728 91.053978 100.0 100.07547 2.873 111.054977 3.074 117.069557 2.746 125.071045 1.79 137.070755 11.29 148.11174 3.913 150.091522 1.851 153.089569 23.6 166.097366 2.089 173.522079 3.257 173.530273 3.36 181.101166 1.605 190.12265 6.315 201.102112 3.666 203.117554 1.741 213.102036 1.731 215.118179 30.559999 244.145004 28.271999 END IONS BEGIN IONS TITLE=CCMSLIB00010136511 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136511 SCANS=6787 58.064831 26.054001 91.053871 11.531 127.086159 3.328 148.111786 3.8 173.516022 1.97 173.519409 2.558 173.534088 1.509 190.122528 4.319 215.118393 1.691 232.145096 1.585 235.144333 24.797001 244.115128 1.505 244.144608 100.0 263.139099 5.759 421.224731 1.723 END IONS BEGIN IONS TITLE=CCMSLIB00010136512 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136512 SCANS=6788 58.064831 15.924 91.054199 1.669 127.08622 1.974 173.525284 4.403 232.145493 2.173 235.144073 23.017 244.115097 2.36 244.144516 100.0 263.139099 26.881001 506.278534 3.117 END IONS BEGIN IONS TITLE=CCMSLIB00010136513 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136513 SCANS=6789 58.064964 46.353001 91.054008 100.0 137.070831 11.285 153.089569 22.08 173.530273 7.193 190.122635 6.061 201.102478 4.163 215.118317 30.065001 244.145111 28.004999 END IONS BEGIN IONS TITLE=CCMSLIB00010136514 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136514 SCANS=6790 58.064835 23.535999 91.053848 9.492 127.08622 2.999 148.111877 3.07 173.519409 4.285 190.12262 4.001 232.144623 2.536 235.144394 21.049999 244.115128 2.52 244.144669 100.0 263.138824 5.172 END IONS BEGIN IONS TITLE=CCMSLIB00010136515 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Capromorelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 INCHIAUX=KVLLHLWBPNCVNR-SKCUWOTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136515 SCANS=6791 58.064819 15.473 173.526276 5.142 235.144119 21.882999 244.115097 3.149 244.144485 100.0 263.138977 28.722 506.277496 3.473 END IONS BEGIN IONS TITLE=CCMSLIB00010136516 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136516 SCANS=6792 41.786308 0.421 42.033726 3.307 43.02895 0.54 44.049385 0.482 51.022751 1.057 52.018139 0.365 52.030586 1.289 53.038437 0.384 54.03363 4.549 66.033539 2.494 67.028831 0.763 67.041344 0.46 68.049164 2.369 70.064911 7.802 75.022545 0.877 76.017914 0.482 77.013153 0.577 77.038116 0.56 78.033508 5.602 79.028824 0.649 79.041328 4.434 79.054085 0.366 80.049141 1.41 81.044289 0.512 82.052177 0.679 83.059998 0.473 84.080559 1.878 92.036674 0.399 92.049301 0.622 93.044434 2.254 94.052216 0.429 94.064651 0.661 95.048714 0.371 95.06012 2.393 96.04406 0.473 102.033516 1.18 103.028976 0.361 104.024124 0.445 104.036766 0.453 104.04924 0.852 105.044434 6.108 106.03968 0.615 106.052307 2.444 107.047539 0.659 107.060112 0.445 108.055305 1.63 109.063126 1.241 110.059837 0.749 114.033897 0.348 117.044495 0.593 118.039772 1.736 118.052223 0.587 119.047501 0.966 119.060097 1.459 120.044044 0.407 120.055374 7.877 121.063225 3.219 121.075722 0.42 122.058556 0.415 122.071175 0.386 128.036789 0.455 129.044495 4.482 130.03978 1.248 130.052307 0.562 131.047577 0.674 131.06015 1.547 132.043304 0.329 132.055313 0.776 133.063263 0.963 134.070816 0.512 135.066299 0.372 135.079178 0.474 142.040009 0.834 143.047684 0.615 143.060349 0.545 144.055466 2.961 145.050705 3.5 145.063522 0.4 146.058472 0.661 146.071167 2.295 147.066406 1.031 147.079086 0.671 149.705963 0.351 149.708328 0.415 149.710007 0.649 149.713684 0.848 149.716629 0.708 149.718689 1.153 149.72168 0.784 149.724548 0.627 154.039749 1.661 155.047607 0.671 155.060349 0.411 156.042709 1.734 156.055435 9.722 157.050583 1.13 157.063324 1.048 158.058273 1.977 158.071274 3.115 159.066254 1.516 159.079102 0.608 160.074097 2.354 160.086868 0.458 161.082031 0.515 163.085205 1.941 164.093277 0.691 168.055679 0.793 169.050934 1.039 170.071335 1.905 171.066498 15.397 171.083511 0.336 172.074432 2.071 172.087051 0.456 173.08226 7.552 173.516464 0.335 173.519928 0.512 173.523621 0.544 173.527313 0.473 173.530823 0.39 174.077301 1.326 174.090515 0.439 181.050827 4.077 182.058884 1.826 182.071136 0.608 183.066635 13.953 183.085632 0.344 184.074417 11.246 185.082245 6.953 186.077301 3.285 186.090149 1.633 187.084976 0.618 187.098038 1.937 188.093063 1.263 192.04306 0.728 195.066483 1.34 196.061768 1.49 196.087585 0.356 197.066803 0.981 197.069412 2.241 197.082138 2.821 197.084473 0.977 198.077209 30.063 199.061539 0.794 199.085022 1.475 199.097824 2.243 200.092987 2.441 208.06192 1.813 209.069595 2.585 209.082382 0.77 210.077759 1.775 211.085022 0.746 211.098282 0.432 212.09314 5.746 213.088272 0.6 213.101151 0.974 213.113434 0.741 214.108887 2.041 215.104431 0.373 221.07019 0.364 222.077606 2.968 223.098053 1.665 224.081055 3.672 224.09314 0.598 225.088531 4.771 225.101181 0.511 226.096512 0.9 226.108597 1.21 227.104553 1.954 228.014206 0.397 228.111832 25.315001 236.093613 0.379 237.088364 1.178 238.096649 0.79 238.108292 0.462 238.992477 0.396 239.104019 11.448 240.054108 0.702 240.111755 100.0 240.124512 3.703 240.169037 0.732 241.119598 19.351999 242.126709 1.342 243.123184 0.429 251.104248 0.791 252.013 1.031 252.111984 1.268 253.119888 2.4 254.127457 5.012 255.134933 0.772 265.11972 0.952 266.127838 1.653 267.135315 14.711 268.141968 2.11 269.142395 0.985 279.023651 0.766 282.146179 0.837 289.008728 0.52 293.040283 0.442 296.162628 1.154 297.1698 4.79 305.015778 0.473 306.025024 0.488 307.030273 2.204 319.030396 1.249 320.050507 0.405 347.061371 11.709 376.08786 21.450001 END IONS BEGIN IONS TITLE=CCMSLIB00010136517 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136517 SCANS=6793 41.786308 0.832 44.049385 0.952 70.064911 15.417 84.080559 3.711 120.05545 1.626 147.06662 1.016 160.074631 1.169 163.085327 1.361 164.093277 1.366 172.074646 1.138 173.082428 1.891 173.528732 0.763 174.077301 2.621 183.066467 1.226 184.074493 4.049 185.082184 2.413 187.099716 0.713 197.082611 0.893 198.07724 6.698 199.084961 1.555 200.093323 3.699 209.069778 2.252 212.093597 2.592 213.087784 0.894 214.10849 1.658 215.104431 0.737 222.078018 0.932 225.088501 1.902 226.108627 2.392 227.105576 1.624 228.014206 0.785 228.112091 24.114 236.093613 0.749 239.104324 11.016 240.11203 100.0 241.119827 19.32 242.127121 2.262 243.123184 0.848 252.013 2.037 253.119888 4.743 254.127457 9.904 255.134933 1.525 265.119812 1.851 266.127869 2.542 267.135254 16.563999 268.14212 2.936 269.142395 1.947 279.023651 1.514 282.146179 1.654 289.008728 1.027 293.040283 0.873 296.162628 2.28 297.1698 9.466 305.015778 0.935 306.025024 0.964 307.030273 4.356 319.030396 2.468 320.050507 0.801 347.06134 23.139999 376.08786 42.390999 END IONS BEGIN IONS TITLE=CCMSLIB00010136518 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136518 SCANS=6794 44.049385 2.021 70.064827 32.660999 84.080482 7.881 120.05545 3.453 147.06662 2.158 160.074631 2.483 163.085327 2.889 164.09288 2.901 172.074646 2.416 173.082428 4.016 174.077301 5.566 183.066467 2.602 184.074493 8.597 185.082184 5.124 187.099716 1.514 197.082611 1.896 198.07724 14.223 199.084961 3.302 200.093323 7.855 209.069778 4.782 212.093597 5.503 213.087784 1.898 214.10849 3.521 222.078018 1.979 225.088501 4.039 226.108627 5.078 227.105576 3.448 228.014206 1.667 228.112183 34.186001 236.093613 1.59 239.104279 23.389999 240.112167 100.0 241.119904 41.022999 242.127029 4.802 252.013 4.325 253.119858 10.071 254.127609 10.062 255.1353 3.238 265.119904 3.93 267.135406 27.785 268.141754 4.315 279.023621 3.214 282.146667 1.873 289.008728 2.18 293.040863 1.854 296.162567 1.926 306.025024 2.047 320.050537 1.512 347.061615 7.137 END IONS BEGIN IONS TITLE=CCMSLIB00010136519 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136519 SCANS=6795 41.786308 1.964 70.064911 2.744 228.111847 4.042 240.111938 26.26 241.118622 2.478 254.12767 2.876 296.163116 1.99 297.1698 22.330999 307.03067 3.537 347.061401 11.598 376.08783 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136520 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136520 SCANS=6796 70.065002 15.417 84.080711 1.677 164.094009 0.745 173.528732 0.763 215.104431 0.737 228.112061 24.114 239.104507 2.625 240.111969 100.0 241.119812 16.458 242.127228 1.916 243.123184 0.848 253.119919 2.024 254.12735 9.904 255.134369 0.98 265.11972 1.453 266.127869 2.542 267.135132 16.563999 268.142365 2.936 269.142395 1.947 279.023743 0.767 282.145935 1.654 293.039551 0.709 296.162476 2.28 297.1698 1.704 305.015778 0.935 307.030121 4.356 319.030396 2.468 320.050476 0.801 347.061279 23.139999 376.08902 0.986 END IONS BEGIN IONS TITLE=CCMSLIB00010136521 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136521 SCANS=6797 44.049385 2.021 70.064835 32.660999 84.080513 7.881 120.05545 3.453 147.06662 2.158 160.074631 2.483 163.085327 2.889 164.09288 2.901 172.074646 2.416 173.082428 4.016 174.077301 5.566 183.066467 2.602 184.074493 8.597 185.082184 5.124 187.099716 1.514 197.082611 1.896 198.077316 14.223 199.084961 3.302 200.093323 7.855 209.069778 4.782 212.093597 5.503 213.087784 1.898 214.10849 3.521 222.078018 1.979 225.088501 4.039 226.108627 5.078 227.105576 3.448 228.014206 1.667 228.112198 34.186001 236.093613 1.59 239.104279 23.389999 240.112198 100.0 241.119904 41.022999 242.127029 4.802 252.013 4.325 253.119934 10.071 254.127625 10.062 255.1353 3.238 265.119904 3.93 267.135468 27.785 268.141754 4.315 279.023621 3.214 282.146667 1.873 289.008728 2.18 293.040863 1.854 296.162567 1.926 306.025024 2.047 320.050537 1.512 347.061615 7.137 END IONS BEGIN IONS TITLE=CCMSLIB00010136522 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136522 SCANS=6798 41.786308 1.964 70.064911 2.744 228.111847 4.042 240.111908 26.26 241.118622 2.478 254.12767 2.876 296.163116 1.99 297.169769 22.330999 307.03067 3.537 347.061493 11.598 376.087799 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136523 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136523 SCANS=6799 70.065048 15.417 84.080711 1.677 164.094009 0.745 173.528732 0.763 215.104431 0.737 228.112076 24.114 239.104507 2.625 240.111969 100.0 241.119827 16.458 242.127228 1.916 243.123184 0.848 253.119919 2.024 254.127411 9.904 255.134369 0.98 265.11972 1.453 266.127869 2.542 267.135193 16.563999 268.142365 2.936 269.142395 1.947 279.023743 0.767 282.145935 1.654 293.039551 0.709 296.162476 2.28 297.1698 1.704 305.015778 0.935 307.030121 4.356 319.030396 2.468 320.050476 0.801 347.061188 23.139999 376.08902 0.986 END IONS BEGIN IONS TITLE=CCMSLIB00010136524 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136524 SCANS=6800 42.033695 1.445 56.04937 0.865 80.049103 2.399 90.033524 3.791 91.041336 2.004 92.049194 1.241 93.056915 2.85 105.05703 0.979 106.064873 2.635 107.059708 0.845 107.072853 0.954 110.059792 4.36 118.052284 1.202 118.064758 1.506 119.036491 1.743 119.060196 3.666 119.072701 2.31 120.08049 2.423 121.052071 1.99 132.068237 0.78 133.039581 0.782 133.075745 17.811001 134.083221 3.879 135.091187 0.752 136.039185 1.017 136.075623 8.802 138.994476 2.436 145.039429 4.791 146.0345 0.927 146.047241 8.076 147.091507 2.94 149.015244 22.625999 149.708054 1.183 149.710175 1.637 149.713348 2.695 149.71759 2.644 149.720551 2.099 149.723312 0.854 150.018768 2.253 160.063095 1.116 161.070877 100.0 162.074265 7.745 168.080185 0.803 173.511398 0.703 173.516541 0.766 173.519302 1.136 173.521637 1.272 173.524887 1.344 173.528305 1.151 173.530441 0.97 173.533142 0.77 176.118317 4.516 181.076004 1.083 182.084015 0.967 185.107315 3.997 202.097198 1.229 203.105331 22.712999 204.108902 1.938 205.005173 37.268002 206.008575 3.271 210.102692 3.347 211.110535 13.265 212.114227 0.977 212.117035 1.108 226.134018 51.633999 227.137283 6.776 252.113297 1.33 267.160675 2.358 268.168091 38.479 269.171173 4.164 295.155548 43.987 296.1586 8.179 315.906982 1.357 339.089203 22.975 340.092285 5.559 381.12381 17.402 382.126953 4.277 473.173767 16.056999 473.743988 1.308 474.177032 5.134 END IONS BEGIN IONS TITLE=CCMSLIB00010136525 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136525 SCANS=6801 110.060219 1.661 119.060455 6.177 120.080399 1.838 136.075729 4.773 147.09169 6.826 149.015366 52.533001 150.018768 5.232 161.070953 100.0 162.074478 8.849 173.516327 1.78 173.52301 2.781 173.528122 2.355 176.1185 10.486 185.106842 1.773 203.105286 20.308001 204.109314 1.814 205.005295 49.493 206.008484 5.947 211.111038 2.161 212.117279 2.087 226.134064 88.161003 227.13736 15.733 267.160461 2.362 268.168243 47.528999 269.171234 9.669 295.155609 69.072998 296.158539 14.578 315.906982 3.151 339.089386 53.064999 340.092407 12.791 381.123871 40.404999 382.127075 9.93 473.173767 37.280998 473.743988 3.037 474.177032 11.92 END IONS BEGIN IONS TITLE=CCMSLIB00010136526 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136526 SCANS=6802 110.060219 1.661 119.060455 6.177 120.080399 1.838 136.075729 4.773 147.091705 6.826 149.015366 52.533001 150.018768 5.232 161.070938 100.0 162.074478 8.849 173.516327 1.78 176.118561 10.486 185.106842 1.773 203.105301 9.422 205.00531 49.493 206.008392 5.947 211.111038 2.161 212.117279 2.087 226.134079 88.161003 227.13736 15.733 267.160339 1.93 268.168396 9.648 315.906982 3.151 339.089539 53.064999 340.092529 12.791 END IONS BEGIN IONS TITLE=CCMSLIB00010136527 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136527 SCANS=6803 147.09166 4.839 161.071396 6.487 173.528122 3.409 176.118134 2.692 203.105301 29.400999 204.109314 2.627 205.005142 23.889999 206.008682 4.063 226.133469 2.607 267.160553 3.42 268.168121 68.809998 269.171051 13.998 295.155487 100.0 296.158508 21.106001 339.089172 40.043999 340.092102 7.972 381.123749 58.497002 382.12674 14.376 473.172455 8.193 473.743317 4.396 474.177185 4.048 END IONS BEGIN IONS TITLE=CCMSLIB00010136528 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136528 SCANS=6804 173.52301 5.739 203.105148 4.982 205.005951 5.449 268.168457 31.870001 269.171814 5.665 295.155762 100.0 296.1586 18.976999 339.088318 5.708 381.124054 50.022999 382.127686 11.263 473.173981 76.950996 473.74469 6.1 474.177002 24.603001 END IONS BEGIN IONS TITLE=CCMSLIB00010136529 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136529 SCANS=6805 41.038456 1.763 42.033722 2.697 43.017746 0.5 43.041485 1.353 44.0495 0.441 50.014957 1.705 51.022774 2.204 53.002071 1.765 53.038422 0.636 54.033627 17.025999 54.036625 0.456 55.017582 0.602 55.041508 0.834 55.054108 0.535 56.049248 6.002 57.057041 2.516 58.064861 0.689 59.0289 1.341 59.048962 0.462 63.022663 2.189 65.038315 8.86 67.041344 3.466 68.049179 2.365 69.013191 4.923 69.044411 1.503 70.064789 11.044 71.028732 0.602 74.014763 31.056999 74.019409 0.663 75.022629 45.924 75.027679 1.084 75.030075 0.869 76.03051 0.676 77.038246 1.459 79.053978 0.931 80.049156 2.083 81.04438 2.857 81.056961 3.396 82.064819 25.252001 83.060036 1.743 84.080421 6.745 85.044403 0.479 89.038208 2.148 90.046021 0.636 91.053886 21.105 93.033211 2.797 95.029076 10.066 95.048889 1.305 96.080559 0.828 97.075706 3.186 98.015198 0.461 100.07531 1.936 102.04612 1.759 103.053963 3.857 105.03318 0.825 105.069557 1.288 106.064842 1.891 109.075706 21.870001 110.083618 0.518 111.043846 0.931 112.075348 2.453 113.039375 32.744999 113.048058 0.478 114.091042 6.184 115.053963 7.159 116.048798 0.715 116.062103 0.595 117.057053 4.445 117.069733 1.273 118.041077 1.157 118.06498 0.977 119.048836 1.252 119.072548 0.578 120.080627 0.463 123.023773 47.667999 123.03492 23.035999 126.045937 1.364 127.054062 0.551 128.061722 2.667 129.033249 1.148 129.057159 0.706 129.06929 0.711 130.041122 10.99 130.06488 2.34 131.048935 8.454 131.072647 1.537 132.080475 2.434 133.052765 0.421 133.064453 1.352 134.059906 1.069 134.096146 1.582 135.067642 3.488 137.059479 0.7 139.086365 2.258 141.101425 0.545 142.06517 0.616 143.0728 2.213 144.044678 0.356 144.056854 2.83 144.080536 1.674 145.05246 0.461 145.064651 3.395 145.075882 1.5 146.059845 7.073 146.096375 0.82 147.043747 1.877 147.055252 3.512 147.067642 0.657 148.075439 1.781 149.70665 0.459 149.709137 1.065 149.712433 1.488 149.716461 1.665 149.721146 1.115 149.725052 0.582 154.06485 1.409 155.047836 0.385 155.072922 0.65 156.080658 2.764 157.051727 0.702 157.064651 3.404 157.075882 2.583 157.088531 1.762 158.059875 14.233 158.0728 1.662 159.067719 2.006 160.075516 1.982 161.059616 1.214 161.083603 0.63 162.030746 0.362 162.055237 0.683 162.091125 4.128 165.054703 1.404 167.072556 0.464 168.080765 0.961 169.075409 0.407 169.088959 0.623 170.060089 3.564 170.096481 1.607 171.067535 0.999 171.092041 0.79 171.105179 0.566 172.062653 1.144 172.075775 19.082001 172.112442 0.837 173.070969 4.315 173.084885 0.432 173.515091 0.548 173.51709 0.634 173.519608 0.794 173.522446 0.908 173.52533 1.564 173.529388 1.457 173.532333 0.639 174.054932 6.352 174.072876 0.418 174.091354 4.003 175.050369 1.643 176.070389 0.537 180.080902 0.516 181.076477 0.53 182.060303 2.771 183.067993 1.328 183.092026 1.057 184.07579 2.684 184.099472 1.775 185.083344 1.176 186.07814 0.653 186.091156 1.667 186.115601 0.674 187.086639 9.739 188.070587 0.886 188.107025 2.083 190.086136 2.629 196.075531 1.344 197.08371 2.064 197.107193 1.71 198.091293 2.528 201.102219 5.782 202.086563 3.184 202.109955 6.969 203.117599 0.611 210.077972 0.381 211.087097 1.092 211.123398 1.315 212.09433 1.395 212.130463 0.646 213.102264 0.604 213.138992 0.788 215.080154 0.4 215.117859 0.739 217.133591 0.9 226.110321 4.922 229.09729 1.245 230.105118 5.581 230.141541 1.86 231.149231 1.157 232.120819 2.07 239.118973 0.55 240.12587 18.031 241.133652 100.0 241.16243 0.505 241.19101 0.734 258.136322 1.409 259.144135 0.994 260.115479 4.24 261.159637 32.950001 270.160461 0.688 271.144348 29.639 272.150604 0.551 289.154999 41.116001 289.192505 0.46 346.176208 35.264999 351.135498 0.556 410.187927 5.554 485.219025 3.312 END IONS BEGIN IONS TITLE=CCMSLIB00010136530 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136530 SCANS=6806 42.033772 1.241 56.04921 6.285 58.064812 1.587 68.04911 1.37 70.064789 22.91 82.064728 9.393 84.080406 10.97 96.080338 1.364 97.075668 4.742 100.075317 2.327 109.075691 17.327999 112.075386 3.385 113.039383 3.387 114.091034 8.235 123.023788 64.928001 123.034554 4.851 130.064575 1.552 132.080078 1.802 139.086334 3.712 144.080444 1.361 145.064423 1.92 146.059921 2.459 156.080841 1.248 157.06456 1.42 158.059525 3.219 160.075409 1.649 161.05954 2.951 162.055817 1.246 162.090851 3.221 170.060028 2.885 170.096191 1.341 172.075562 6.444 173.519485 1.842 173.52179 2.003 173.528824 3.544 174.054794 7.163 174.091385 3.794 184.075684 2.859 185.083282 1.898 186.091034 4.054 188.070709 1.22 188.107483 1.573 190.086166 4.698 198.09111 2.295 201.102173 1.66 202.086487 5.655 202.109879 6.948 212.093613 1.218 213.139359 1.298 226.110535 2.789 229.097244 3.027 230.105087 10.683 230.141556 1.761 232.120773 2.342 240.1259 6.404 241.133774 25.889 258.136292 2.67 259.144653 1.916 260.115784 1.98 261.159882 8.531 271.14447 46.210999 272.150604 1.339 289.155182 100.0 289.192505 1.119 346.176361 85.768997 351.135498 1.352 410.187927 13.509 485.219025 8.055 END IONS BEGIN IONS TITLE=CCMSLIB00010136531 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136531 SCANS=6807 42.033772 1.911 56.04921 9.68 58.064812 2.444 68.04911 2.11 70.064766 35.284 82.064728 14.467 84.080406 16.895 96.080338 2.101 97.075668 7.304 100.075317 3.585 109.075684 26.687 112.075386 5.214 113.039383 5.217 114.090965 12.683 123.023758 100.0 123.034554 7.472 130.064575 2.39 132.080078 2.775 139.086334 5.716 144.080444 2.097 145.064423 2.957 146.059921 3.787 156.080841 1.923 157.06456 2.186 158.059525 4.958 160.075409 2.54 161.059204 4.546 162.055817 1.919 162.090851 4.961 170.060028 4.444 170.096191 2.066 172.075562 9.925 173.51947 2.837 173.528824 5.458 174.054794 11.032 174.091385 5.843 184.075684 4.404 185.083282 2.923 186.091034 6.244 188.070709 1.879 188.107483 2.422 190.086166 7.235 198.09111 3.534 201.102173 2.557 202.086487 8.71 202.109879 10.701 212.093613 1.877 213.139359 1.999 226.110535 4.296 229.097244 4.662 230.105148 16.454 230.141556 2.713 232.120773 3.607 240.1259 9.863 241.133728 30.914 258.136292 4.113 259.144684 1.939 260.115906 3.049 261.159729 13.14 271.144318 7.501 289.155457 4.715 END IONS BEGIN IONS TITLE=CCMSLIB00010136532 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136532 SCANS=6808 70.064957 3.394 109.075874 1.353 114.091293 2.217 123.023941 12.62 161.059662 2.295 173.519485 1.794 230.104843 3.239 241.133743 25.889 259.144623 1.916 260.115662 1.911 261.160278 3.381 271.144409 46.210999 272.150604 1.339 289.15509 100.0 289.192505 1.119 346.176117 26.847 351.135498 1.352 410.187714 7.256 END IONS BEGIN IONS TITLE=CCMSLIB00010136533 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136533 SCANS=6809 161.060059 1.515 173.52179 2.336 241.134079 6.474 271.144562 47.283001 289.155396 52.43 346.176453 100.0 410.18808 15.751 485.219025 9.391 END IONS BEGIN IONS TITLE=CCMSLIB00010136534 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136534 SCANS=6810 42.033772 1.911 56.049198 9.68 58.064812 2.444 68.04911 2.11 70.064735 35.284 82.064682 14.467 84.080338 16.895 96.080338 2.101 97.075668 7.304 100.075317 3.585 109.075623 26.687 112.07531 5.214 113.039246 5.217 114.090965 12.683 123.023712 100.0 123.034531 7.472 130.064575 2.39 132.080078 2.775 139.086273 5.716 144.080444 2.097 145.064423 2.957 146.059921 3.787 156.080841 1.923 157.06456 2.186 158.059525 4.958 160.075409 2.54 161.059296 4.546 162.055817 1.919 162.090851 4.961 170.059982 4.444 170.096191 2.066 172.07547 9.925 173.528824 5.458 174.05481 11.032 174.091278 5.843 184.075211 4.404 185.083282 2.923 186.091034 6.244 188.070709 1.879 188.107483 2.422 190.085938 7.235 198.09111 3.534 201.102173 2.557 202.086334 8.71 202.10994 10.701 212.093613 1.877 213.139359 1.999 226.110214 4.296 229.097153 4.662 230.105042 16.454 230.141556 2.713 232.120773 3.607 240.125885 9.863 241.133667 30.914 258.136292 4.113 259.144684 1.939 260.115906 3.049 261.159729 13.14 271.144043 7.501 289.155151 4.715 END IONS BEGIN IONS TITLE=CCMSLIB00010136535 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136535 SCANS=6811 70.064957 3.394 109.075874 1.353 114.091293 2.217 123.024002 12.62 161.059662 2.295 230.105133 3.239 241.133759 25.889 259.144623 1.916 260.115662 1.911 261.160553 3.381 271.144409 46.210999 272.150604 1.339 289.15509 100.0 346.176086 26.847 351.135498 1.352 410.187653 7.256 END IONS BEGIN IONS TITLE=CCMSLIB00010136536 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136536 SCANS=6812 161.060059 1.515 241.134079 6.474 271.144592 47.283001 289.155426 52.43 346.176453 100.0 410.18808 15.751 485.219025 9.391 END IONS BEGIN IONS TITLE=CCMSLIB00010136537 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136537 SCANS=6813 41.786331 0.574 42.033703 3.598 43.02903 0.6 44.049358 0.689 51.022758 1.237 52.030563 1.007 54.033611 4.512 66.033539 2.126 67.028831 0.706 67.041595 0.555 68.049133 2.416 70.064819 12.278 75.022636 0.681 78.033501 5.259 79.028923 0.602 79.041298 4.598 80.049141 1.697 82.052185 0.764 84.080498 2.985 93.044403 2.329 94.064766 0.783 95.060043 2.38 102.033531 1.004 104.048737 0.887 105.044388 6.021 106.039948 0.607 106.052238 2.681 107.047501 0.627 108.055283 1.691 109.06321 1.026 110.059814 0.635 117.044685 0.583 118.03968 1.866 118.05265 0.739 119.047661 0.847 119.060219 1.748 120.055351 8.09 121.063187 3.257 122.070999 0.563 129.044403 4.4 130.039734 1.357 131.047943 0.679 131.060196 1.394 132.055435 0.786 133.063187 0.95 134.071091 0.594 135.078827 0.502 142.039688 0.85 143.047897 0.602 144.05542 3.121 145.050644 3.352 146.058594 0.783 146.071121 1.968 147.066452 1.196 149.707138 0.686 149.710648 1.424 149.712616 1.202 149.715622 1.992 149.71846 1.906 149.72142 1.384 149.72435 0.643 154.039688 1.71 155.047516 0.585 156.042526 1.533 156.055374 8.51 157.050812 1.142 157.063461 1.069 158.058456 1.827 158.071259 2.88 159.066406 1.748 159.079132 0.675 160.074005 2.543 160.086533 0.529 163.084976 1.743 164.093323 0.839 168.055771 0.96 169.050858 1.056 170.071442 1.454 171.066528 13.583 171.083298 0.55 172.07428 1.993 172.086716 0.633 173.08226 7.406 173.514938 0.537 173.516922 0.645 173.520889 0.757 173.523331 0.753 173.525803 0.835 173.528549 0.748 173.530502 0.599 174.077255 1.905 174.090134 0.682 181.050873 4.416 182.058731 2.204 183.049484 0.505 183.06665 14.485 184.074387 10.841 185.065094 0.397 185.082092 6.139 186.077133 3.77 186.090179 1.558 187.084869 0.58 187.097794 1.899 188.093002 0.907 192.042755 0.766 195.066483 1.344 196.061478 1.62 197.066742 1.078 197.069412 2.405 197.081985 2.956 197.084183 1.143 198.077148 28.610001 198.097244 0.573 199.061722 0.712 199.084686 1.421 199.098175 2.21 200.092972 2.866 208.061722 1.913 209.069611 2.183 209.082855 0.82 210.077438 1.864 211.085205 0.567 212.09317 5.627 213.088684 0.881 213.100693 0.692 214.108704 2.102 215.103973 0.6 222.077606 3.173 223.097763 2.219 224.081055 3.342 224.093323 1.076 225.08844 5.03 226.096313 1.136 226.108459 1.653 227.104538 1.459 228.084778 0.525 228.111801 26.195999 237.088287 0.899 238.09613 0.521 238.992462 0.681 239.103973 13.223 240.05423 0.646 240.11174 100.0 240.124405 3.16 240.169159 0.659 241.119522 19.962 242.127136 1.54 243.123444 0.641 251.104401 1.086 252.012909 2.302 252.112045 1.035 253.119705 4.475 254.127319 7.947 255.134735 1.201 265.119507 1.597 266.12738 1.816 267.135193 14.641 268.141846 2.829 269.140778 1.184 269.150299 0.79 275.999634 0.518 279.023773 1.73 282.146271 1.741 289.009369 1.038 293.039825 0.87 296.162262 1.628 297.169861 8.204 305.017426 0.915 306.024445 0.916 307.030029 3.404 319.030273 2.033 320.050476 0.691 347.061249 19.093 376.088196 31.051001 376.142639 0.616 END IONS BEGIN IONS TITLE=CCMSLIB00010136538 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136538 SCANS=6814 41.786331 0.719 44.049358 0.864 70.064819 15.391 84.080498 3.742 106.052246 0.822 120.055412 1.556 121.063347 0.926 147.066391 1.115 160.074081 0.768 163.084793 1.66 164.093323 1.052 172.074814 0.967 173.08223 2.282 173.521317 0.883 173.526413 0.768 174.077255 2.388 183.066986 1.278 184.074234 4.568 185.081802 2.172 186.076416 0.865 188.092926 0.819 197.082214 1.044 198.077148 6.288 199.084198 1.094 199.099274 0.96 200.092941 2.894 209.069733 2.609 212.093353 3.079 213.088776 1.105 214.108627 1.84 215.103973 0.752 225.088394 2.961 226.108459 2.072 227.10495 1.828 228.084778 0.658 228.111847 24.525999 239.103989 10.715 240.111847 100.0 241.119629 19.129999 242.127121 1.902 243.123444 0.803 252.012909 2.886 252.113159 0.727 253.119705 5.609 254.127319 9.962 255.134735 1.506 265.119446 2.002 266.127502 2.277 267.135162 17.291 268.141907 3.546 269.140778 1.484 269.150299 0.99 275.999634 0.649 279.023773 2.169 282.146271 2.182 289.009369 1.301 293.039825 1.09 296.162262 2.041 297.169861 10.283 305.017426 1.147 306.024445 1.148 307.030029 4.267 319.030273 2.548 320.050476 0.866 347.061249 23.933001 376.088196 38.923 376.142639 0.773 END IONS BEGIN IONS TITLE=CCMSLIB00010136539 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136539 SCANS=6815 44.049358 1.937 70.064743 34.485001 84.080421 8.384 106.052246 1.841 120.055412 3.486 121.063347 2.076 147.066391 2.499 160.074081 1.721 163.084793 3.72 164.093216 2.104 172.074814 2.168 173.08223 5.113 174.077255 5.35 183.066986 2.863 184.074234 10.235 185.081802 4.867 186.076416 1.938 188.092926 1.834 197.082214 2.34 198.077209 14.088 199.084198 2.452 199.099274 2.152 200.092941 6.484 209.069733 5.846 212.093353 6.898 213.088776 2.475 214.108627 4.122 215.104355 1.685 225.088394 6.634 226.108459 4.642 227.10495 4.096 228.111877 33.416 239.103897 24.007999 240.111893 100.0 241.119614 42.863998 242.126938 4.261 252.012878 6.466 252.113159 1.629 253.11969 12.569 254.127258 9.245 255.135239 3.374 265.119415 4.485 267.135132 29.990999 268.141754 4.567 269.150299 2.219 279.023712 4.86 282.146606 2.227 289.009369 2.915 293.040131 2.443 296.163208 2.992 305.018127 2.57 306.025208 2.572 320.049744 1.94 347.061249 6.928 END IONS BEGIN IONS TITLE=CCMSLIB00010136540 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136540 SCANS=6816 41.786331 1.848 70.064766 2.772 173.521317 2.269 228.111496 5.356 240.111633 31.507999 241.119843 3.103 254.127243 3.296 267.135376 2.257 296.16214 2.847 297.169861 26.42 307.03006 4.838 319.029816 2.11 347.061462 13.816 376.088196 100.0 376.142639 1.985 END IONS BEGIN IONS TITLE=CCMSLIB00010136541 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136541 SCANS=6817 70.064911 14.585 84.080643 2.206 164.093414 1.052 173.526413 0.768 198.076614 0.825 215.103546 0.665 228.084778 0.658 228.111862 24.525999 239.104355 2.875 240.111862 100.0 241.119644 16.290001 242.127304 1.856 243.123444 0.803 252.012985 0.981 253.119705 2.39 254.12735 9.962 255.134216 1.502 265.119507 1.637 266.127502 2.277 267.135193 17.291 268.141968 3.546 269.140778 1.484 275.999634 0.649 279.023987 0.779 282.146118 2.182 293.039429 0.822 296.161743 2.041 297.169891 1.676 305.016327 0.736 306.023438 0.868 307.030029 4.267 319.030426 2.548 320.051239 0.856 347.061188 23.933001 376.087891 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010136542 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136542 SCANS=6818 44.049358 1.937 70.064796 34.485001 84.080536 8.384 106.052246 1.841 120.055412 3.486 121.063347 2.076 147.066391 2.499 160.074081 1.721 163.085068 3.72 164.093216 2.104 172.074814 2.168 173.082443 5.113 174.077255 5.35 183.066986 2.863 184.074371 10.235 185.082062 4.867 186.076416 1.938 188.092926 1.834 197.08226 2.34 198.077469 14.088 199.084198 2.452 199.099274 2.152 200.09317 6.484 209.069763 5.846 212.093491 6.898 213.088776 2.475 214.108978 4.122 215.104355 1.685 225.088516 6.634 226.108459 4.642 227.10495 4.096 228.112091 33.416 239.104172 24.007999 240.112152 100.0 241.119843 42.863998 242.127228 4.261 252.012817 6.466 252.113159 1.629 253.119843 12.569 254.127487 9.245 255.135422 3.374 265.119904 4.485 267.135345 29.990999 268.141754 4.567 269.150299 2.219 279.023804 4.86 282.146606 2.227 289.009369 2.915 293.040131 2.443 296.163208 2.992 305.018127 2.57 306.025208 2.572 320.049744 1.94 347.061829 6.928 END IONS BEGIN IONS TITLE=CCMSLIB00010136543 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136543 SCANS=6819 41.786331 1.848 70.06488 2.772 228.111694 5.356 240.111816 31.507999 241.119873 3.103 254.127243 3.296 267.135376 2.257 296.16214 2.847 297.170044 26.42 307.030365 4.838 319.029816 2.11 347.061646 13.816 376.088409 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136544 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136544 SCANS=6820 70.065018 14.585 84.08078 2.206 164.093414 1.052 173.526535 0.768 198.076614 0.825 215.103546 0.665 228.084778 0.658 228.111893 24.525999 239.104416 2.875 240.111862 100.0 241.119644 16.290001 242.127304 1.856 243.123444 0.803 252.012985 0.981 253.119812 2.39 254.12735 9.962 255.134216 1.502 265.119507 1.637 266.127655 2.277 267.135132 17.291 268.142059 3.546 269.140778 1.484 275.999634 0.649 279.023987 0.779 282.145874 2.182 293.039429 0.822 296.161652 2.041 297.169891 1.676 305.016327 0.736 306.023438 0.868 307.029877 4.267 319.030426 2.548 320.051239 0.856 347.061066 23.933001 376.087891 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010136545 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136545 SCANS=6821 42.033649 1.911 56.049358 1.45 80.049126 2.388 90.033455 3.198 93.056946 3.398 105.056824 1.7 106.064667 2.988 110.059753 4.69 118.052139 1.386 118.065056 2.024 119.036224 2.184 119.060188 4.432 119.072929 1.564 120.080528 2.664 121.051865 2.376 132.068329 1.498 133.075668 19.790001 134.083481 3.951 136.075592 10.839 138.993942 2.293 145.039337 5.263 146.047119 9.694 147.091476 3.594 149.015182 38.783001 149.708389 3.063 149.710693 3.42 149.713211 4.929 149.715881 4.634 149.71875 4.764 149.722672 2.322 150.018692 3.855 161.070816 100.0 162.074173 9.44 173.516998 2.032 173.519165 2.055 173.521545 2.57 173.524719 2.508 173.52774 2.219 173.531097 1.607 176.11824 7.006 185.107147 4.513 202.098007 1.847 203.105331 22.618 204.108658 2.651 205.005188 36.382 206.008392 4.036 210.102478 4.142 211.110199 16.087 212.113876 1.302 212.117218 1.767 226.133926 68.158997 227.136993 10.167 252.113052 2.085 267.159668 3.467 268.168274 44.441002 269.171417 7.089 295.155853 53.360001 296.158875 10.2 315.907684 1.944 339.089294 38.872002 340.092407 9.605 380.114532 1.459 381.124359 28.921 382.127258 7.275 473.173981 26.263 473.744629 3.496 474.177765 8.485 END IONS BEGIN IONS TITLE=CCMSLIB00010136546 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136546 SCANS=6822 56.049358 1.963 80.049324 2.549 119.060455 6.0 120.080597 2.265 136.07547 5.577 147.091766 4.865 149.015198 52.502998 150.018692 5.219 161.070831 100.0 162.074203 9.939 173.518692 2.739 173.524765 3.26 176.118362 9.484 202.098007 2.501 203.105438 22.424 204.109711 1.947 205.005203 49.254002 206.008316 5.158 211.110092 2.917 212.117447 2.392 226.133926 92.273003 227.136902 13.763 267.159485 3.295 268.168518 54.368999 269.171448 9.598 295.155914 72.237999 296.158875 13.809 315.907684 2.632 339.089294 52.624001 340.09259 13.003 380.114532 1.975 381.124237 39.152 382.127258 9.848 473.173981 35.554001 473.744629 4.732 474.177765 11.487 END IONS BEGIN IONS TITLE=CCMSLIB00010136547 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136547 SCANS=6823 56.049358 1.963 80.049324 2.549 119.060455 6.0 120.080597 2.265 136.07547 5.577 147.091675 4.865 149.015198 52.502998 150.018692 5.219 161.070801 100.0 162.074203 9.939 173.524414 3.26 176.118317 9.484 203.105194 8.758 205.005157 49.254002 206.008316 5.158 211.110092 2.917 212.117447 2.392 226.133911 92.273003 227.136902 13.763 268.168579 8.051 315.907684 2.632 339.089111 52.624001 340.092285 13.003 END IONS BEGIN IONS TITLE=CCMSLIB00010136548 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136548 SCANS=6824 147.091873 5.069 161.071381 7.338 173.525177 3.925 176.11853 4.347 202.098007 3.462 203.105591 31.042 204.109711 2.695 205.005371 23.608999 226.134247 3.312 267.159485 4.562 268.16864 75.264 269.171478 13.286 295.155914 100.0 296.158813 19.115999 339.08963 44.897999 340.093231 8.822 380.114532 2.735 381.123993 54.199001 382.127106 13.633 473.173553 7.522 473.745361 4.319 END IONS BEGIN IONS TITLE=CCMSLIB00010136549 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136549 SCANS=6825 173.518692 5.415 203.105133 6.811 205.004807 4.58 268.16806 30.957001 269.171356 6.994 295.155884 100.0 296.158936 19.188 381.124603 54.667999 382.127441 15.183 473.174042 70.293999 473.744141 9.356 474.177765 22.711 END IONS BEGIN IONS TITLE=CCMSLIB00010136550 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136550 SCANS=6826 41.038464 1.254 42.033714 2.54 43.017868 0.609 43.041519 1.017 50.014935 1.759 51.022736 2.069 53.002014 1.699 54.033627 15.552 55.041435 0.944 55.053993 0.521 56.049259 6.165 57.05706 2.304 58.064869 0.718 59.028885 1.168 63.022591 2.133 65.038315 8.446 67.041351 3.039 68.049156 2.222 69.013199 3.981 69.044434 1.328 70.064804 10.139 71.02887 0.895 74.014771 27.650999 74.019531 0.615 75.022606 51.814999 75.027679 0.93 75.030128 1.021 76.030479 0.704 77.038284 1.406 78.046288 0.567 79.053894 1.234 80.049187 1.865 81.044411 2.67 81.056938 3.125 82.064819 25.531 83.060059 1.769 84.080444 5.446 85.044464 0.665 89.038223 2.065 91.053917 22.077999 93.033203 3.063 94.064667 0.502 95.028854 9.335 95.048851 1.332 96.080513 0.849 97.075691 3.461 100.07534 1.384 102.046135 1.466 103.05394 3.66 105.033295 1.017 105.069595 1.262 106.064796 2.291 109.075737 19.4 110.083817 0.443 111.043884 0.807 112.075363 2.462 113.039391 29.982 114.091034 4.89 115.05397 6.455 116.049355 0.718 117.057053 4.019 117.069641 1.128 118.041267 0.962 118.06485 1.044 119.049026 1.775 120.080208 0.671 123.023842 57.040001 123.03495 27.382 126.046043 1.586 127.054016 0.957 128.061829 2.948 129.033142 0.875 129.057114 0.924 129.069412 0.76 130.041153 10.16 130.06488 2.37 131.048889 7.325 131.06073 0.521 131.072601 1.292 132.080551 2.601 133.064514 1.325 134.060028 0.831 134.096252 1.617 135.067703 3.259 137.059433 0.527 139.086502 2.374 141.069916 0.526 142.065018 0.607 143.072891 2.161 144.056854 2.8 144.080673 1.483 145.064575 3.143 145.075821 1.433 146.059875 7.731 146.096298 0.883 147.043808 2.202 147.055252 3.904 147.068207 0.493 148.075439 1.39 149.70842 0.961 149.710663 1.513 149.715103 2.015 149.719101 1.561 149.722565 0.892 154.064728 1.283 156.080658 2.83 157.051651 0.674 157.064697 4.336 157.075943 2.809 157.088562 1.786 158.059875 12.47 158.072693 1.544 159.067734 1.957 160.075577 2.212 161.059616 1.018 162.091187 4.073 165.054764 1.504 167.073013 0.586 168.080948 1.094 169.08876 0.687 170.060104 3.817 170.083466 0.519 170.096527 1.646 171.067368 1.174 171.092224 0.673 171.105072 0.827 172.06282 1.246 172.075775 17.903 172.11232 0.707 173.07103 5.185 173.513657 0.55 173.516937 0.685 173.519089 0.924 173.522018 1.007 173.52475 1.012 173.528198 0.928 173.530838 0.719 174.054993 6.013 174.091431 3.957 175.050186 1.512 182.06015 2.138 183.068024 1.334 183.091736 1.242 184.075821 2.703 184.096634 0.437 184.099548 1.782 185.083649 1.469 186.0914 1.092 187.086685 9.769 188.106918 1.532 190.086151 1.848 196.075775 1.68 197.083618 2.309 197.105484 0.548 197.10762 1.279 198.091492 2.003 199.099899 0.512 201.10228 5.919 202.086456 2.779 202.110031 6.672 211.086761 0.72 211.123795 1.18 212.094437 1.805 213.102829 0.652 213.138611 0.974 215.118027 0.633 217.133286 0.71 226.110397 4.969 229.097366 1.107 230.10498 4.99 230.141464 1.335 231.148911 0.713 232.120773 1.55 240.125885 15.762 241.075668 0.689 241.133652 100.0 241.191055 0.744 258.136719 1.335 259.144501 0.582 260.115662 4.838 261.15976 34.596001 271.144287 33.216999 289.154968 42.479 289.192627 0.585 346.175964 33.527 351.136749 0.485 410.187164 5.079 485.217926 2.579 END IONS BEGIN IONS TITLE=CCMSLIB00010136551 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136551 SCANS=6827 42.033703 1.6 56.049244 6.12 58.064816 1.464 70.064804 19.961 82.064774 9.103 84.080437 11.643 96.08065 1.607 97.075676 3.39 100.075279 2.377 109.075768 13.781 112.075439 2.749 113.039284 3.104 114.091125 7.179 123.023819 59.238998 123.034492 4.666 132.080643 1.561 133.064362 1.385 139.08638 3.181 144.081284 1.512 145.064163 1.533 146.059723 2.436 158.059814 2.483 160.075485 2.619 161.05957 2.52 162.09137 2.41 170.060242 2.124 170.096466 1.333 172.075806 5.368 173.516556 1.291 173.519058 1.985 173.521896 2.215 173.530731 1.466 174.054962 6.196 174.09137 4.142 184.075729 2.735 185.084045 1.622 186.091217 2.703 188.107132 1.786 190.086258 4.573 198.09198 1.949 201.102005 1.961 202.086441 5.9 202.110123 6.648 213.137756 1.565 226.110504 2.89 229.09726 2.739 230.105148 8.898 230.141556 2.045 232.12088 1.837 240.125977 6.672 241.133698 26.664 258.136902 2.224 259.144379 1.319 260.115662 2.19 261.160156 7.197 271.144165 41.500999 289.154907 100.0 289.192627 1.447 346.175781 82.973 351.136749 1.2 410.187164 12.57 485.217926 6.383 END IONS BEGIN IONS TITLE=CCMSLIB00010136552 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136552 SCANS=6828 42.033703 2.7 56.049244 10.331 58.064816 2.471 70.064781 33.695 82.064774 15.367 84.080414 19.655001 96.08065 2.712 97.075676 5.722 100.075279 4.012 109.075706 23.263 112.075439 4.641 113.039284 5.24 114.091042 12.119 123.023788 100.0 123.034492 7.877 132.080643 2.635 133.064362 2.339 139.08638 5.37 144.081284 2.553 145.064163 2.589 146.059723 4.113 158.059814 4.192 160.075485 4.421 161.059418 3.715 162.09137 4.069 170.060242 3.586 170.096466 2.25 172.075806 9.061 173.516556 2.179 173.521896 3.739 174.054962 10.46 174.09137 6.992 184.075729 4.617 185.084045 2.738 186.091217 4.562 188.107132 3.015 190.086258 7.72 198.09198 3.289 201.102005 3.31 202.086487 9.959 202.110123 11.222 213.137756 2.642 226.110504 4.879 229.09726 4.624 230.105148 15.021 230.141556 3.453 232.12088 3.101 240.125977 11.263 241.133865 32.972 258.136902 3.755 259.144379 2.227 260.115662 3.697 261.160309 12.149 271.144562 7.959 289.155853 5.17 END IONS BEGIN IONS TITLE=CCMSLIB00010136553 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136553 SCANS=6829 70.064964 2.862 84.080627 1.511 109.076332 1.385 114.091324 2.886 123.023911 14.149 161.059692 2.52 173.51825 1.879 173.530731 1.466 202.086288 1.435 230.105148 3.367 241.133698 26.664 261.159851 3.062 271.144257 41.500999 289.154968 100.0 346.175903 26.1 351.136749 1.2 410.186707 8.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136554 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136554 SCANS=6830 123.023872 2.257 173.519836 2.392 241.133179 6.997 271.144043 45.493 289.154785 55.974998 289.192627 1.744 346.175751 100.0 410.1875 15.15 485.217926 7.693 END IONS BEGIN IONS TITLE=CCMSLIB00010136555 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136555 SCANS=6831 42.033703 2.7 56.049225 10.331 58.064816 2.471 70.064766 33.695 82.064751 15.367 84.080383 19.655001 96.08065 2.712 97.075623 5.722 100.075279 4.012 109.075699 23.263 112.075439 4.641 113.039268 5.24 114.091042 12.119 123.023788 100.0 123.034599 7.877 132.080643 2.635 133.064362 2.339 139.086472 5.37 144.081284 2.553 145.064163 2.589 146.05983 4.113 158.059784 4.192 160.075485 4.421 161.059418 3.715 162.09137 4.069 170.060196 3.586 170.096466 2.25 172.075882 9.061 173.516556 2.179 174.055008 10.46 174.091293 6.992 184.075729 4.617 185.084045 2.738 186.091202 4.562 188.107132 3.015 190.086288 7.72 198.092422 3.289 201.102005 3.31 202.086594 9.959 202.110336 11.222 213.137756 2.642 226.110764 4.879 229.097305 4.624 230.105133 15.021 230.141556 3.453 232.12088 3.101 240.125992 11.263 241.133896 32.972 258.136902 3.755 259.144379 2.227 260.115662 3.697 261.160431 12.149 271.144623 7.959 289.155518 5.17 END IONS BEGIN IONS TITLE=CCMSLIB00010136556 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136556 SCANS=6832 70.06498 2.862 84.080627 1.511 109.076332 1.385 114.091324 2.886 123.023979 14.149 161.059692 2.52 173.530731 1.466 202.086288 1.435 230.105148 3.367 241.133652 26.664 261.159332 3.062 271.144135 41.500999 289.154816 100.0 346.17572 26.1 351.136749 1.2 410.186401 8.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136557 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136557 SCANS=6833 123.023872 2.257 173.519211 2.392 241.133179 6.997 271.143951 45.493 289.154663 55.974998 289.192627 1.744 346.175568 100.0 410.187103 15.15 485.217926 7.693 END IONS BEGIN IONS TITLE=CCMSLIB00010136558 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136558 SCANS=6834 42.03389 4.375 43.029205 1.698 53.038593 3.049 56.049412 7.881 65.038567 49.256001 66.046379 1.989 67.041573 7.17 68.049438 3.205 79.054169 8.888 80.049408 16.336 81.057274 5.199 93.044678 2.398 95.060204 16.511 100.0214 6.45 107.060341 14.009 108.068123 95.427002 109.07592 100.0 121.075829 5.866 122.083664 7.402 123.091568 10.789 126.024696 2.86 133.075836 4.962 135.092041 3.589 141.04808 93.231003 149.713501 3.531 149.715759 21.177 149.719254 5.09 150.046295 1.875 157.064438 4.344 173.5159 5.647 173.519516 8.388 173.522263 8.215 173.525238 9.864 173.530014 7.4 173.533615 3.765 189.037109 13.429 215.053619 3.364 249.101379 4.0 250.13623 4.587 256.064362 4.956 260.119171 8.692 261.127533 4.196 262.110352 2.174 262.135468 6.556 263.142242 4.726 268.066742 3.753 269.072327 15.639 270.079865 18.198 274.134674 11.444 275.142822 7.354 276.150482 8.147 277.158417 4.636 282.080475 7.911 283.086365 3.476 283.090942 4.875 284.096283 3.882 294.080322 8.138 295.090027 7.402 296.095612 15.117 297.105835 4.718 298.111755 4.015 300.09079 4.077 310.111084 8.356 312.127441 5.929 314.072266 3.389 340.157684 3.847 356.188385 3.371 376.134186 5.752 390.149841 12.209 418.183105 4.311 594.211182 7.889 638.200928 4.713 672.190979 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010136559 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136559 SCANS=6835 56.049412 7.881 67.041519 7.17 79.054092 4.685 80.049294 9.8 95.060165 16.511 100.021317 6.45 107.06028 6.889 108.068077 95.427002 109.075882 100.0 121.075829 5.866 122.083664 7.402 123.091568 10.789 133.075836 4.962 135.092041 3.589 141.048035 93.231003 149.714645 4.638 149.719772 5.09 157.064438 4.344 173.5159 5.647 173.519516 8.388 173.52182 5.848 173.530014 7.4 173.533615 3.765 189.037109 13.429 215.053619 3.364 249.101379 4.0 250.13623 4.587 256.064362 4.956 260.119171 8.692 261.127533 4.196 262.135468 6.556 263.142242 4.726 268.066742 3.753 269.072327 15.639 270.079865 18.198 274.134674 11.444 275.143097 7.354 276.150482 8.147 277.158417 4.636 282.080475 7.911 283.086365 3.476 283.090942 4.875 284.096283 3.882 294.080719 8.138 295.089905 7.402 296.095642 15.117 297.105835 4.718 298.111755 4.015 300.09079 4.077 310.111206 7.141 312.127441 5.929 314.072266 3.389 340.157684 3.847 356.188385 3.371 376.134186 5.752 390.149841 12.209 418.183105 4.311 594.211182 7.889 638.200928 4.713 672.190979 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010136560 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136560 SCANS=6836 141.048172 100.0 149.719772 47.335999 173.519516 78.005997 173.52182 54.381001 672.190979 84.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010136561 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136561 SCANS=6837 56.049412 7.881 67.041519 7.17 79.054092 4.685 80.049294 9.8 95.060165 16.511 100.021317 6.45 107.06028 6.889 108.068069 95.427002 109.07589 100.0 121.075829 5.866 122.083664 7.402 123.091568 10.789 133.075836 4.962 135.092041 3.589 141.048065 93.231003 149.714645 4.638 157.064438 4.344 173.515274 5.032 173.533615 3.765 189.037109 13.429 249.101379 4.0 250.13623 4.587 256.064362 4.956 260.119171 8.692 261.127533 4.196 262.135468 6.556 263.142242 4.726 268.066742 3.753 269.072327 15.639 270.079865 18.198 274.134674 11.444 275.143097 7.354 276.150482 8.147 277.158417 4.636 282.080475 7.911 283.086365 3.476 284.096283 3.882 294.080719 8.138 295.08844 5.946 296.095642 15.117 297.105225 4.718 298.111755 4.015 310.111908 4.768 314.072266 3.389 340.157684 3.847 356.188385 3.371 376.134186 5.752 390.149841 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010136562 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136562 SCANS=6838 108.068314 3.637 109.075836 27.098 141.048004 100.0 173.516464 6.346 173.530014 8.316 215.053619 3.78 283.090942 5.478 295.091095 8.318 297.10672 3.505 300.09079 4.582 310.110718 8.025 312.127441 6.663 390.149902 4.164 418.183105 4.845 594.211182 8.865 638.200928 5.296 END IONS BEGIN IONS TITLE=CCMSLIB00010136563 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136563 SCANS=6839 141.048172 100.0 173.52182 54.381001 672.190979 84.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010136564 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136564 SCANS=6840 56.049412 7.881 67.041519 7.17 79.054092 4.685 80.049294 9.8 95.060165 16.511 100.021317 6.45 107.06028 6.889 108.068069 95.427002 109.07589 100.0 121.075829 5.866 122.083664 7.402 123.091568 10.789 133.075836 4.962 135.092041 3.589 141.048096 93.231003 149.715012 3.317 157.064438 4.344 173.515274 5.032 173.533615 3.765 189.037109 13.429 249.101379 4.0 250.13623 4.587 256.064362 4.956 260.119171 8.692 261.127533 4.196 262.135468 6.556 263.142242 4.726 268.066742 3.753 269.072327 15.639 270.079865 18.198 274.134674 11.444 275.143097 7.354 276.150482 8.147 277.158417 4.636 282.080475 7.911 283.086365 3.476 284.096283 3.882 294.080719 8.138 295.08844 5.946 296.095642 15.117 297.105225 4.718 298.111755 4.015 310.111908 4.768 314.072266 3.389 340.157684 3.847 356.188385 3.371 376.134186 5.752 390.149841 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010136565 PEPMASS=672.186 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=MCE-DRUG NAME=AZD5991 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136565 SCANS=6841 108.068314 3.637 109.075836 27.098 141.048004 100.0 173.530014 8.316 215.053619 3.78 283.090942 5.478 295.091095 8.318 297.10672 3.505 300.09079 4.582 310.110718 8.025 312.127441 6.663 390.149902 4.164 418.183105 4.845 594.211182 8.865 638.200928 5.296 END IONS BEGIN IONS TITLE=CCMSLIB00010136566 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136566 SCANS=6842 40.018253 1.245 43.01778 1.907 43.029144 4.902 44.013165 0.118 44.979385 0.208 45.033413 1.706 46.995049 0.22 55.017719 3.957 55.02681 0.184 55.029099 93.163002 55.031162 0.431 55.934425 0.07 56.942238 0.109 56.964828 0.071 57.033367 5.533 57.934788 4.066 58.942631 0.386 59.049004 0.445 61.010582 1.042 61.028259 1.233 62.018394 0.302 63.997742 1.091 65.01342 0.316 67.029068 0.686 68.013084 1.606 69.033119 2.425 69.044479 0.412 70.016182 0.115 71.012527 1.862 72.937111 0.212 72.958183 0.204 73.028244 1.612 74.937515 0.196 75.945267 0.646 78.033829 0.069 79.021118 5.133 81.016983 0.2 82.039963 19.1 82.042213 0.35 83.024002 0.251 84.055611 0.116 85.028252 1.96 85.966072 0.164 87.043884 0.252 87.945328 0.139 91.922516 0.101 93.008347 0.631 93.955849 0.465 94.039894 0.156 96.055428 0.611 97.027809 1.613 97.03965 0.164 98.034912 0.584 101.906822 0.531 102.914635 2.69 103.038773 0.324 103.922455 0.139 103.976662 0.25 104.930298 1.785 105.938179 0.118 105.955864 0.112 110.0243 0.084 110.027077 0.155 110.030792 0.433 110.03244 0.354 110.034889 100.0 110.037956 1.112 110.041641 0.538 110.048294 0.386 110.052292 0.302 115.038963 1.581 119.917305 0.102 120.925163 0.458 121.933075 0.081 122.940826 2.804 123.948708 0.358 124.050323 0.833 127.061417 87.396004 127.070351 0.861 127.083664 0.591 128.035538 0.155 128.039856 0.517 128.045441 97.075996 128.047684 1.348 128.050385 0.899 128.054031 0.984 128.057312 0.1 128.062454 0.593 128.067657 0.499 130.049728 0.215 132.055817 0.155 133.04953 2.665 134.940964 0.241 135.948746 0.22 136.050644 0.45 136.951874 0.24 136.956482 0.415 137.92804 0.706 137.954376 0.191 137.964401 0.723 138.029892 0.192 138.935883 0.565 140.045471 0.341 140.95137 0.238 148.956558 0.268 149.712341 0.29 149.715225 0.313 149.71817 0.369 150.06633 0.192 150.918259 0.095 152.045502 1.282 152.947311 0.145 152.951447 9.414 152.954498 0.135 153.959259 1.897 154.913071 0.093 154.962662 0.087 154.967102 1.341 156.94635 0.197 157.011154 0.143 164.988022 0.152 166.913055 0.107 166.967239 0.219 166.995453 0.421 167.920944 0.16 169.072281 1.729 170.05632 0.607 170.962173 1.553 172.923828 0.077 173.513977 0.156 173.521881 0.156 173.524445 0.244 173.530685 0.2 175.967606 0.147 178.945801 0.26 180.077042 0.07 180.928757 1.028 180.946533 5.853 181.944611 0.358 182.944489 6.065 188.045731 0.375 193.072525 0.22 194.056351 0.269 198.93895 0.073 198.957184 3.279 199.022659 0.156 199.955734 0.178 200.955002 0.531 205.072479 0.896 206.056351 1.451 212.955261 4.755 214.970886 0.285 223.083099 1.146 224.067169 1.434 230.965668 0.384 241.093582 0.302 242.077682 3.797 258.960571 0.43 259.104034 4.367 260.088196 5.9 END IONS BEGIN IONS TITLE=CCMSLIB00010136567 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136567 SCANS=6843 43.01778 2.182 45.033413 1.952 55.017719 4.528 55.028957 4.459 57.033367 6.33 57.934681 0.792 59.049004 0.509 61.010475 0.986 61.028259 1.41 62.018291 0.298 69.033272 2.775 69.044479 0.472 71.012527 2.13 73.028244 1.844 75.945175 0.739 79.021027 5.6 82.039764 3.167 85.028252 2.242 87.043884 0.289 93.955826 0.532 94.039894 0.178 96.055428 0.699 97.028313 1.845 97.03965 0.187 102.91452 1.171 103.038773 0.371 104.930191 0.818 110.034813 34.557999 110.042496 0.616 110.048569 0.442 110.052292 0.346 115.038963 1.809 120.925064 0.524 122.940773 3.208 124.050323 0.953 127.061409 100.0 127.070351 0.985 127.083664 0.677 128.045334 70.101997 128.054276 1.126 128.062454 0.678 128.067657 0.571 130.049576 0.163 132.055817 0.177 133.04953 3.05 134.940948 0.19 136.050644 0.515 136.95639 0.475 137.928299 0.272 137.954376 0.218 138.029892 0.22 138.936279 0.171 140.045471 0.39 140.951294 0.272 149.712463 0.332 149.718292 0.422 150.06633 0.22 152.045502 1.467 152.951508 5.998 153.959274 0.673 154.967133 1.535 157.011368 0.164 166.995453 0.481 169.072281 1.979 170.05632 0.695 170.962158 1.288 173.513977 0.178 173.52153 0.179 173.530685 0.229 175.967728 0.166 178.945801 0.297 180.946533 6.697 181.944611 0.409 182.944656 2.255 188.045853 0.429 193.072525 0.251 194.056351 0.308 198.957184 3.752 199.022659 0.178 199.955734 0.203 205.072479 1.025 206.056351 1.66 212.955276 5.44 214.970886 0.326 223.083099 1.311 224.067169 1.641 230.965668 0.439 241.093582 0.345 242.077682 4.344 258.960571 0.492 259.104034 4.997 260.088196 6.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136568 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136568 SCANS=6844 43.01775 0.434 45.033424 0.331 55.017708 0.686 57.033352 2.109 61.010525 0.249 61.028381 0.349 69.033279 0.401 73.028214 1.342 85.028214 1.864 87.043816 0.399 97.028275 2.552 103.03875 0.513 110.03479 47.798 110.042465 0.852 110.052299 0.478 115.038895 2.502 127.061333 100.0 127.070351 1.362 127.083412 0.788 128.045349 36.844002 128.054123 0.643 133.0495 4.218 134.940948 0.262 136.956421 0.657 137.954376 0.302 138.936279 0.236 140.045395 0.308 149.718292 0.584 152.045425 2.029 152.951492 8.296 154.967117 2.123 166.995087 0.502 169.072372 1.153 170.056442 0.961 170.962265 0.888 178.945465 0.293 180.946426 3.963 182.944672 3.119 188.045807 0.593 194.056732 0.394 198.957336 2.39 199.022858 0.235 205.072433 0.684 206.056396 2.173 212.955475 2.898 223.08316 0.681 224.067291 2.269 242.077896 3.75 259.104645 0.948 260.088531 4.557 END IONS BEGIN IONS TITLE=CCMSLIB00010136569 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136569 SCANS=6845 43.017765 3.113 45.033413 2.784 55.017704 6.459 55.028957 6.361 57.033344 9.03 57.934681 1.129 59.049004 0.726 61.010468 1.406 61.028236 2.012 62.018291 0.425 69.033264 3.958 69.044479 0.673 71.012527 3.039 73.028221 2.631 75.945175 1.054 79.021027 7.988 82.039764 4.517 85.028198 3.199 93.955826 0.76 94.039894 0.254 96.055428 0.997 97.028145 1.335 97.03965 0.267 102.91452 1.67 104.930191 1.166 110.034752 46.153 110.042534 0.772 110.048569 0.63 110.05217 0.455 120.925064 0.748 122.940773 4.576 124.050323 1.36 127.061218 0.645 128.045303 100.0 128.054337 1.606 128.062454 0.967 128.067657 0.815 130.049576 0.232 132.055817 0.252 136.050644 0.735 137.928299 0.389 138.029892 0.313 140.045517 0.556 140.951294 0.388 149.712463 0.473 150.06633 0.314 152.045456 1.599 152.951385 4.16 153.959274 0.96 157.011368 0.234 170.962067 1.837 173.52153 0.255 175.967728 0.237 188.045807 0.414 END IONS BEGIN IONS TITLE=CCMSLIB00010136570 PEPMASS=259.104 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=MCE-DRUG NAME=ACADESINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136570 SCANS=6846 43.017998 0.217 55.017918 0.394 57.033527 0.973 69.033379 0.201 73.028366 0.618 85.028435 0.973 87.043976 0.233 97.028465 1.564 103.038818 0.233 110.034927 26.872999 110.052444 0.225 115.039055 1.466 127.061462 100.0 127.08387 0.677 128.045456 17.007 133.049576 2.92 136.956345 0.336 152.04567 0.85 152.951614 4.17 154.967148 1.192 166.995728 0.481 169.072235 1.979 170.056198 0.635 170.962265 0.515 173.513977 0.178 173.530685 0.229 178.946045 0.297 180.946579 6.697 181.944611 0.409 182.944641 2.049 188.045929 0.38 193.072525 0.251 194.056 0.308 198.957108 3.752 199.022461 0.178 199.955734 0.203 205.072495 1.025 206.056305 1.66 212.9552 5.44 214.970886 0.326 223.083069 1.311 224.067047 1.514 230.965668 0.439 241.093582 0.345 242.07756 4.344 258.960571 0.492 259.103943 4.997 260.088043 6.75 END IONS BEGIN IONS TITLE=CCMSLIB00010136571 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136571 SCANS=6847 43.029144 0.491 44.013184 0.128 45.044689 0.469 51.022953 0.994 55.02911 0.391 61.010563 0.604 70.040001 0.175 73.956078 0.269 75.022881 1.164 76.018105 0.879 77.013344 0.294 77.038467 0.16 77.537468 0.265 78.033821 1.092 89.038551 0.207 90.033791 0.161 92.049431 0.16 95.049103 0.259 96.044281 0.168 99.010345 0.126 99.02285 0.474 100.018112 1.893 102.033745 0.614 103.028992 0.18 105.044655 1.24 106.028755 0.271 114.033768 1.584 116.049423 0.739 117.044647 0.269 118.028595 0.278 120.044342 0.714 126.03376 0.962 127.028999 0.35 127.041565 0.151 128.049484 0.377 129.044662 1.443 130.039948 1.118 132.044373 0.182 133.039597 0.171 134.04744 2.352 134.059891 0.184 141.044662 1.547 142.052582 0.138 143.060379 1.234 144.044357 0.998 144.055618 0.851 145.039566 0.255 147.055191 0.218 149.045761 0.68 149.707535 0.205 149.709885 0.292 149.711792 0.265 149.713669 0.496 149.717438 0.543 149.720612 0.199 149.724167 0.24 149.732101 0.135 151.050201 1.626 152.036819 0.542 153.044662 5.54 154.028748 0.182 154.039902 3.322 155.035187 0.792 156.055588 0.481 159.04274 0.604 159.055252 1.053 160.050613 0.977 161.045776 0.242 166.037186 0.174 167.047775 0.479 168.055664 2.751 169.039688 0.488 169.050888 0.243 170.07135 1.605 171.055206 1.716 171.066666 4.857 172.050659 2.1 173.045868 0.504 173.058289 0.279 173.518036 0.284 173.523209 0.371 173.525253 0.338 173.530899 0.252 175.061661 0.341 178.039948 0.178 179.047638 0.149 180.055695 1.57 181.039597 0.402 181.050919 17.535 181.063034 0.159 182.035172 0.135 184.050507 0.26 186.066193 0.498 186.077545 0.17 189.934052 0.596 195.066605 0.397 196.050598 10.483 196.061722 1.224 197.045853 1.313 197.058533 0.371 197.08226 0.155 198.066177 0.549 198.077393 3.337 199.061554 4.636 206.046387 0.127 207.944778 0.236 208.061966 2.149 209.04599 4.356 213.07756 0.707 222.053879 0.95 223.062027 1.355 223.072723 0.324 224.056976 1.509 225.06456 0.364 225.088684 1.131 226.072586 9.394 227.056366 0.436 227.080154 0.167 234.914017 0.209 240.08786 0.153 241.083496 5.572 242.067612 0.434 244.082886 0.332 249.937347 1.174 251.052368 0.16 251.067703 24.806 268.077118 0.291 268.08017 0.128 268.09436 37.446999 268.111084 0.216 310.057587 0.658 310.141022 100.0 310.208221 0.438 310.22583 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010136572 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136572 SCANS=6848 43.029167 0.288 45.044617 0.469 61.010483 0.36 77.537468 0.265 105.044456 0.472 134.047485 0.9 143.060349 0.324 151.050217 0.704 153.044678 1.6 159.04277 0.364 160.05069 0.569 168.055695 0.666 170.07132 1.605 171.054703 0.793 171.066956 1.587 172.050858 1.302 173.058273 0.279 173.518036 0.284 173.522552 0.371 173.530899 0.252 175.061722 0.341 180.055786 1.257 181.05101 6.36 186.066208 0.382 195.066666 0.397 196.050644 10.483 197.045944 0.604 198.077332 3.337 199.061661 4.636 208.062073 2.149 209.046112 4.356 213.077759 0.707 222.054199 0.64 223.062744 1.355 224.057068 1.509 225.064423 0.306 225.088898 1.131 226.072678 9.394 241.083618 5.572 242.067764 0.434 249.937134 0.77 251.068024 24.806 268.094574 33.118999 310.057587 0.658 310.141022 100.0 310.208221 0.438 310.22583 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010136573 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136573 SCANS=6849 43.029167 0.869 45.044617 1.415 61.010483 1.087 105.044456 1.426 134.047485 2.719 143.060349 0.978 151.050217 2.126 153.044678 4.832 159.04277 1.099 160.05069 1.719 168.055695 2.01 170.07132 4.848 171.054703 2.393 171.066956 4.793 172.050858 3.93 173.058273 0.843 173.522552 1.121 175.061722 1.028 180.055786 3.794 181.05101 19.202999 186.066208 1.154 195.066666 1.198 196.050644 31.653 197.045944 1.823 198.077332 10.076 199.061661 13.999 208.062073 6.489 209.046112 13.152 213.077759 2.135 222.054199 1.933 223.062744 4.09 224.057068 4.557 225.064423 0.925 225.088898 3.416 226.072678 28.364 241.083618 16.823999 242.067764 1.312 251.068024 74.898003 268.094696 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136574 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136574 SCANS=6850 77.537468 0.265 173.530914 0.252 249.937286 0.77 268.094238 4.344 310.057678 0.658 310.141022 100.0 310.208221 0.438 310.22583 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010136575 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136575 SCANS=6851 173.518036 0.516 249.93692 1.004 268.094299 16.819 310.057404 0.661 310.141022 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136576 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136576 SCANS=6852 173.530869 12.265 251.067505 15.12 268.094635 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136577 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136577 SCANS=6853 43.029167 0.869 45.044617 1.415 61.010483 1.087 105.044456 1.426 134.047485 2.719 143.060349 0.978 151.050217 2.126 153.044678 4.832 159.04277 1.099 160.05069 1.719 168.055695 2.01 170.07132 4.848 171.054703 2.393 171.066956 4.793 172.050858 3.93 173.058273 0.843 173.522552 1.121 175.061722 1.028 180.055786 3.794 181.05101 19.202999 186.066208 1.154 195.066666 1.198 196.050659 31.653 197.045944 1.823 198.077332 10.076 199.061661 13.999 208.062073 6.489 209.046112 13.152 213.077759 2.135 222.054199 1.933 223.062744 4.09 224.057068 4.557 225.064423 0.925 225.088898 3.416 226.072693 28.364 241.083618 16.823999 242.067764 1.312 251.068024 74.898003 268.094696 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136578 PEPMASS=310.141 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=MCE-DRUG NAME=Sapanisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136578 SCANS=6854 173.518036 0.516 249.93692 1.004 268.094299 16.819 310.057404 0.661 310.140991 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136579 PEPMASS=470.219 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=MCE-DRUG NAME=CP-724714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)NC/C=C/c1cc2c(cc1)ncnc2Nc1cc(C)c(Oc2cnc(C)cc2)cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+ INCHIAUX=LLVZBTWPGQVVLW-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136579 SCANS=6855 42.351669 1.315 42.353371 1.024 44.049446 2.042 45.033405 2.987 52.244648 1.268 52.247688 1.392 63.022881 2.574 65.038551 3.086 68.049057 1.487 79.054214 7.456 87.022858 0.955 89.038551 6.639 91.054245 3.411 93.057129 1.751 94.064774 1.367 95.049118 1.988 98.015213 0.6 99.022995 0.701 102.046417 0.938 102.054916 1.04 106.065109 7.329 107.072754 3.122 108.080734 0.691 109.064766 0.734 110.059738 1.744 111.023071 0.643 115.05191 0.539 115.054169 21.233 115.056755 0.507 122.015038 1.006 122.060104 0.614 123.02282 0.694 128.049667 0.585 129.057281 1.414 130.065094 0.765 131.060425 0.731 132.068176 0.803 133.06459 6.653 140.0495 1.842 142.065018 16.094999 143.060165 6.362 149.711533 0.923 149.714203 2.404 149.717514 2.557 149.720306 0.786 149.722137 0.51 150.046448 1.154 155.060333 2.923 156.067932 2.9 157.052155 1.135 157.076141 1.695 166.052582 0.961 167.060364 3.317 173.521149 0.838 173.523788 2.149 173.525955 1.83 182.071381 1.131 189.069946 1.528 190.065094 1.143 193.064148 0.986 194.060242 1.463 198.09169 1.026 200.062302 1.658 201.057449 2.096 201.070007 1.488 202.065323 2.506 202.077713 0.967 203.060593 0.774 203.073135 1.572 203.085602 1.095 204.080902 1.649 204.09314 1.43 205.076172 0.882 212.049667 0.697 214.065353 9.933 214.109863 1.319 215.060608 2.953 215.072983 0.646 215.117676 3.185 216.06842 1.324 216.081131 0.586 217.088577 0.67 218.096664 1.866 219.080582 1.439 219.091995 0.971 220.075958 2.956 225.05748 0.715 226.06546 0.823 227.060623 0.637 227.073105 2.73 228.068512 2.769 228.080963 8.068 229.07637 11.77 229.08873 5.532 230.071564 4.853 230.084061 1.378 230.096481 1.201 231.079422 7.872 231.091843 6.997 231.104248 0.632 232.06311 0.718 232.087128 7.051 233.071075 2.273 239.060745 1.448 240.068649 0.919 240.113251 9.87 241.076218 2.511 242.083984 2.99 243.07933 2.428 243.091888 1.642 244.075653 0.922 244.087097 1.577 244.099762 1.423 245.071396 0.645 245.094986 2.057 245.107498 11.698 246.103241 17.288 246.115372 8.016 247.086792 2.231 247.110611 32.609001 248.118652 1.135 252.068436 0.583 253.076248 2.77 254.071548 2.835 254.084076 1.167 255.0793 1.446 255.091797 11.08 256.087067 23.009001 256.099579 15.107 257.094849 17.0 257.107178 3.611 258.102631 21.171 260.118378 8.312 261.126129 3.551 270.102844 6.063 271.110657 21.863001 272.101288 0.734 272.10498 0.555 272.111664 1.346 272.1185 100.0 272.13562 0.504 273.126251 97.483002 274.133942 3.14 287.129517 1.122 288.113434 0.793 289.145447 9.01 317.139648 1.236 319.156067 1.217 347.14859 1.68 347.15274 1.211 355.15625 1.974 369.171112 8.288 381.170959 58.786999 381.229156 1.059 410.196442 1.472 470.218231 69.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010136580 PEPMASS=470.219 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=MCE-DRUG NAME=CP-724714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)NC/C=C/c1cc2c(cc1)ncnc2Nc1cc(C)c(Oc2cnc(C)cc2)cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+ INCHIAUX=LLVZBTWPGQVVLW-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136580 SCANS=6856 42.351181 1.411 42.353371 1.098 44.049446 2.19 45.033405 3.204 52.244648 1.36 52.247688 1.493 68.049057 1.595 93.056953 1.878 94.064644 1.466 102.054916 1.115 107.072632 3.349 110.059654 1.871 115.053566 1.965 133.06427 5.151 142.064941 17.264999 143.059845 3.566 156.067764 3.11 157.076157 1.818 167.060287 3.558 173.522964 2.112 198.091797 1.101 204.092331 1.534 214.109665 1.415 215.117615 3.417 229.088104 3.13 232.086975 5.783 240.113251 10.587 246.103943 9.862 247.110489 22.972 255.091385 1.18 256.099274 9.012 257.106079 3.554 258.102631 22.709999 260.118378 8.916 261.126129 3.809 272.118561 100.0 273.126312 83.546997 274.133667 3.369 287.129517 1.204 289.145447 9.665 317.139648 1.326 319.156067 1.306 347.14859 1.802 347.15274 1.299 355.15625 2.117 369.171112 8.89 381.17099 63.060001 381.229156 1.136 410.196442 1.579 470.218231 74.504997 END IONS BEGIN IONS TITLE=CCMSLIB00010136581 PEPMASS=470.219 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=MCE-DRUG NAME=CP-724714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)NC/C=C/c1cc2c(cc1)ncnc2Nc1cc(C)c(Oc2cnc(C)cc2)cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+ INCHIAUX=LLVZBTWPGQVVLW-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136581 SCANS=6857 44.049313 1.922 45.033295 3.204 68.049057 1.595 93.056953 1.878 94.064644 1.466 107.072525 3.349 110.059364 1.871 115.053566 1.965 133.06427 5.151 142.064682 17.264999 143.059845 3.566 156.067764 3.11 157.076157 1.818 167.060287 3.558 204.092331 1.534 214.109665 1.415 215.117523 3.417 229.088104 3.13 232.086899 5.783 240.113129 10.587 246.104202 9.862 247.110321 15.765 255.091385 1.18 256.099304 9.012 257.105438 3.554 258.102509 22.709999 260.1185 8.916 261.126129 3.809 272.118469 100.0 273.126221 58.021999 274.133728 3.369 287.129517 1.204 289.145538 9.665 317.139648 1.326 319.156067 1.306 347.15274 1.299 355.156006 1.203 369.171326 2.677 381.171387 9.479 END IONS BEGIN IONS TITLE=CCMSLIB00010136582 PEPMASS=470.219 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=MCE-DRUG NAME=CP-724714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)NC/C=C/c1cc2c(cc1)ncnc2Nc1cc(C)c(Oc2cnc(C)cc2)cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+ INCHIAUX=LLVZBTWPGQVVLW-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136582 SCANS=6858 52.244648 1.825 52.247688 2.004 381.170746 19.934 470.218231 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136583 PEPMASS=470.219 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=MCE-DRUG NAME=CP-724714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)NC/C=C/c1cc2c(cc1)ncnc2Nc1cc(C)c(Oc2cnc(C)cc2)cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+ INCHIAUX=LLVZBTWPGQVVLW-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136583 SCANS=6859 42.351181 1.689 42.353371 1.315 44.049561 2.622 45.033588 2.326 102.054916 1.335 107.072891 1.705 110.060158 1.274 142.065231 17.516001 173.522964 2.528 198.091797 1.317 215.117859 1.501 232.08728 1.823 240.113373 11.843 246.1035 6.839 247.110596 27.497 256.099091 2.192 257.107391 2.076 258.102814 15.965 260.117615 1.658 261.126099 2.788 272.118713 61.532001 273.126373 100.0 274.133545 1.841 289.145081 3.455 347.14859 2.157 355.156372 2.534 369.171051 10.641 381.17099 75.478996 381.229156 1.36 410.196442 1.89 470.218323 5.013 END IONS BEGIN IONS TITLE=CCMSLIB00010136584 PEPMASS=639.288 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=MCE-DRUG NAME=Evacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1 INCHIAUX=IHIUGIVXARLYHP-UXNJHFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136584 SCANS=6860 43.017899 0.945 43.532051 0.221 53.038635 0.471 55.054268 5.482 57.033501 0.378 65.038605 0.81 67.054207 28.402 67.056328 0.353 69.069878 0.312 77.038567 0.277 78.551964 0.23 79.054207 0.463 80.06205 0.236 81.069847 1.55 91.054222 0.796 93.06987 5.735 95.085503 80.691002 95.088615 1.012 95.091179 0.503 105.069962 0.366 113.096092 0.235 117.069862 0.198 119.085548 1.368 123.080345 0.791 129.069809 0.418 130.065186 0.741 131.073029 2.861 131.085556 0.29 132.080872 0.649 133.101059 0.286 134.096344 0.246 141.090897 0.206 142.077774 1.99 144.080826 4.957 144.093201 0.209 145.088623 8.375 145.101242 0.812 146.096436 24.877001 146.099258 0.282 149.713669 0.466 149.716217 1.203 149.718262 0.373 156.080795 0.32 157.08873 0.406 157.101273 1.553 158.096512 11.264 159.104309 19.625999 159.116867 0.235 160.112137 0.559 172.112228 2.189 173.120071 5.352 173.516479 0.663 173.520874 0.92 173.522675 1.01 173.526138 0.812 174.091675 0.819 174.116501 0.197 174.11908 0.544 174.127838 98.307999 174.136795 0.823 188.143509 7.711 263.11795 1.467 268.09436 0.377 310.139832 0.383 314.17627 0.364 314.190033 0.617 314.194275 0.486 314.211548 100.0 314.228912 0.399 314.233032 0.69 314.296387 0.55 381.197083 0.814 END IONS BEGIN IONS TITLE=CCMSLIB00010136585 PEPMASS=639.288 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=MCE-DRUG NAME=Evacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1 INCHIAUX=IHIUGIVXARLYHP-UXNJHFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136585 SCANS=6861 55.054325 1.389 67.054207 9.316 81.069839 0.608 91.05426 0.569 93.069847 1.94 95.085495 60.779999 95.091179 0.706 119.085518 1.077 131.07312 1.163 142.077698 0.813 144.080826 2.0 145.088638 3.439 145.101364 1.139 146.096436 19.719 157.10141 1.651 158.096542 4.117 159.10434 11.791 172.112198 1.689 173.120056 5.592 173.516479 0.93 173.520874 1.291 173.526291 1.139 174.091949 1.051 174.127838 68.403999 188.14357 5.467 263.11795 2.057 268.09436 0.529 310.139832 0.538 314.211517 100.0 314.296387 0.771 381.197083 1.141 END IONS BEGIN IONS TITLE=CCMSLIB00010136586 PEPMASS=639.288 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=MCE-DRUG NAME=Evacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1 INCHIAUX=IHIUGIVXARLYHP-UXNJHFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136586 SCANS=6862 55.054325 2.03 67.054207 13.619 81.069839 0.888 91.05426 0.832 93.069847 2.836 95.085495 88.853996 95.091179 1.032 119.085518 1.574 131.07312 1.7 142.077698 1.189 144.080826 2.924 145.088638 5.027 145.101364 1.665 146.096436 28.827 157.10141 2.414 158.096542 6.019 159.10434 17.237 172.112198 2.47 173.120056 8.175 173.526291 1.665 174.091949 1.537 174.127853 100.0 188.14357 7.993 263.11795 3.008 268.09436 0.773 314.21167 4.431 END IONS BEGIN IONS TITLE=CCMSLIB00010136587 PEPMASS=639.288 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=MCE-DRUG NAME=Evacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1 INCHIAUX=IHIUGIVXARLYHP-UXNJHFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136587 SCANS=6863 173.520874 1.291 310.139832 0.538 314.211487 100.0 314.296387 0.771 381.19696 1.141 END IONS BEGIN IONS TITLE=CCMSLIB00010136588 PEPMASS=639.288 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=MCE-DRUG NAME=Evacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1 INCHIAUX=IHIUGIVXARLYHP-UXNJHFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136588 SCANS=6864 173.516479 1.044 174.127289 1.108 314.211548 100.0 381.197235 1.13 END IONS BEGIN IONS TITLE=CCMSLIB00010136589 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136589 SCANS=6865 44.049522 1.905 55.054176 2.521 56.049412 0.963 58.065037 8.993 65.038475 0.755 67.050453 0.72 67.054062 13.049 70.064896 1.696 72.04422 3.227 72.080597 20.002001 85.075859 0.78 86.059914 4.252 87.09156 3.995 91.054161 0.968 93.069679 2.698 95.085365 23.246 99.091606 0.673 106.065125 0.738 107.072853 1.08 108.080437 0.897 115.086464 14.478 120.080536 2.1 121.075897 4.168 122.03611 1.083 122.083656 3.054 124.111961 2.868 125.015144 11.437 133.07605 2.082 134.047058 1.259 135.091599 6.362 137.059631 7.421 138.127655 2.721 138.9944 10.384 144.080536 1.052 146.047546 2.114 147.054977 1.709 148.06308 1.233 149.070923 3.727 149.704773 0.413 149.710144 0.58 149.713013 1.346 149.716339 3.658 149.718903 1.628 149.721283 0.458 150.127762 0.773 152.061905 0.628 161.070938 100.0 162.074585 1.332 165.054688 50.276001 165.069794 4.753 166.077667 4.807 173.520401 2.009 173.523514 2.432 173.526505 1.784 181.064972 1.272 181.170013 6.026 185.070724 0.694 193.064926 4.274 194.072815 4.116 199.03093 0.697 199.088348 0.823 200.039291 0.783 201.046799 8.524 201.151337 1.365 207.10202 1.102 209.164886 26.552 210.067352 1.082 215.154373 3.032 224.083664 11.633 225.091492 33.984001 226.095917 0.744 227.154907 0.857 228.034164 3.552 229.041962 5.411 229.170486 1.835 243.058197 1.105 243.149582 8.071 259.052429 11.699 260.059875 3.184 261.06781 0.941 267.138794 4.903 269.129242 1.923 287.048035 2.839 297.124054 2.034 339.172241 0.81 363.209869 0.857 409.132843 1.25 450.170746 1.305 451.178894 7.218 463.178619 5.231 545.256409 32.411999 631.341919 0.953 659.207947 0.951 659.335327 20.658001 END IONS BEGIN IONS TITLE=CCMSLIB00010136590 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136590 SCANS=6866 55.054073 2.171 56.049347 0.963 58.064957 8.993 65.038422 0.755 67.050453 0.72 67.053993 13.049 70.064896 1.696 72.044144 3.227 72.080559 20.002001 85.075859 0.78 86.05986 4.252 87.091537 3.995 91.054161 0.968 93.069633 2.698 95.085312 23.246 99.09153 0.673 106.065125 0.738 107.072876 1.08 108.080437 0.897 115.086403 14.478 120.080536 2.1 121.075867 4.168 122.036034 1.083 122.083603 3.054 124.111923 2.868 125.015137 11.437 133.076065 2.082 134.046768 1.259 135.091583 6.362 137.059586 7.421 138.127609 2.721 138.994385 10.384 144.080536 1.052 146.047546 2.114 147.054977 1.709 148.06308 1.233 149.070923 3.727 150.127808 0.773 161.070938 100.0 162.074585 1.332 165.054688 50.276001 165.069672 4.753 166.077652 4.807 173.519699 2.009 173.527222 1.155 181.169968 6.026 185.070724 0.694 193.064926 4.274 194.0728 4.116 199.03093 0.697 199.088348 0.823 200.039291 0.783 201.046799 8.524 201.151337 1.365 207.10202 1.102 209.164871 26.552 210.067154 1.082 215.154373 3.032 224.08371 11.633 225.091507 33.984001 226.095917 0.744 227.154907 0.857 228.034164 3.552 229.041992 5.411 229.170486 1.835 243.058197 1.105 243.149582 8.071 259.052429 11.699 260.059875 3.184 261.06781 0.941 267.138855 4.903 269.129242 1.923 287.048035 2.839 297.124176 2.034 339.172241 0.81 363.209869 0.857 409.133392 1.25 450.170746 1.305 451.178955 7.218 463.178619 5.231 545.256409 32.411999 631.341919 0.953 659.207947 0.951 659.335327 20.658001 END IONS BEGIN IONS TITLE=CCMSLIB00010136591 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136591 SCANS=6867 55.054073 2.171 56.049347 0.963 58.064957 8.993 65.038422 0.755 67.050453 0.72 67.053993 13.049 70.064896 1.696 72.044144 3.227 72.080536 20.002001 85.075859 0.78 86.05986 4.252 87.091499 3.995 91.054161 0.968 93.069633 2.698 95.085312 23.246 99.09153 0.673 106.065125 0.738 107.072876 1.08 108.080437 0.897 115.086456 12.942 120.080536 2.1 121.075867 4.168 122.036034 1.083 122.083603 3.054 124.111923 2.868 125.015137 11.437 133.076065 2.082 134.046768 1.259 135.091583 6.362 137.059586 7.421 138.127609 2.721 138.994385 10.384 144.080536 1.052 146.047546 2.114 147.054977 1.709 148.06308 1.233 149.070923 3.727 150.127808 0.773 161.070938 100.0 162.074585 1.332 165.054688 50.276001 165.069672 4.753 166.077652 4.807 173.527222 1.155 181.170044 1.823 185.070724 0.694 193.064926 4.274 194.0728 4.116 199.03093 0.697 199.088348 0.823 200.039291 0.783 201.046799 8.524 201.151337 1.365 207.10202 1.102 209.165268 2.603 210.067154 1.082 215.154373 3.032 224.08371 11.633 225.091507 33.984001 226.095917 0.744 227.154907 0.857 228.034164 3.552 229.041992 5.411 229.170486 1.835 243.058197 1.105 243.149567 8.071 259.052429 11.699 260.059875 3.184 261.068115 0.742 267.138855 4.903 269.129242 1.923 287.04895 1.492 297.124176 2.034 339.172241 0.81 363.209869 0.857 409.133392 1.25 451.180908 1.77 463.178802 1.283 END IONS BEGIN IONS TITLE=CCMSLIB00010136592 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136592 SCANS=6868 72.080589 52.784 87.091614 6.016 95.085304 14.995 115.086372 44.667999 173.519531 6.052 181.169952 18.591999 209.164917 81.919998 243.149658 5.416 261.067566 2.904 287.047546 8.758 450.170746 4.027 451.178467 22.268999 463.178558 16.139999 545.25647 100.0 631.341919 2.941 659.334351 10.252 END IONS BEGIN IONS TITLE=CCMSLIB00010136593 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136593 SCANS=6869 115.086121 5.082 173.519852 9.724 209.164429 25.388 545.255981 28.954 659.207947 4.602 659.335449 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136594 PEPMASS=132.077 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=MCE-DRUG NAME=creatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136594 SCANS=6870 42.03381 1.928 43.029003 28.351 43.031166 0.879 43.041672 0.249 44.012997 0.353 44.036861 0.491 44.047188 0.142 44.049458 100.0 44.051628 3.261 44.053928 1.024 45.033394 0.366 46.028614 0.675 56.049366 0.865 57.033329 0.418 57.057312 0.14 57.934746 1.625 58.052406 0.779 58.064983 2.983 59.930069 0.34 60.986507 0.224 61.927616 0.737 62.989689 0.689 69.044449 0.867 70.064972 0.461 72.055435 1.039 72.080597 0.643 74.937492 2.181 76.932907 0.155 78.013161 0.497 78.996986 0.273 86.05986 4.722 86.070885 0.466 86.096153 0.549 87.018585 0.473 87.055061 4.293 87.078758 0.706 88.004013 2.632 88.503136 0.71 89.001808 0.782 90.054771 98.247002 90.060715 1.459 90.064903 1.465 90.06778 0.941 92.94812 0.167 97.008514 0.931 99.003159 0.364 99.512016 1.44 100.509903 0.347 101.005165 0.428 101.502914 0.602 104.070435 1.211 108.516792 0.721 109.014709 0.96 114.054901 2.445 114.066078 2.341 115.050087 1.174 115.963943 0.884 116.971565 0.555 120.96537 0.311 122.019035 0.663 132.067947 2.085 132.076706 51.73 132.100006 0.48 133.974731 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010136595 PEPMASS=132.077 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=MCE-DRUG NAME=creatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136595 SCANS=6871 42.033737 1.928 43.028999 28.351 43.031166 0.879 44.012997 0.353 44.036861 0.491 44.049389 100.0 44.051624 3.261 44.053928 1.024 45.033394 0.366 46.028614 0.675 56.049286 0.865 57.033329 0.418 57.934631 0.718 58.052406 0.779 58.064941 2.983 59.929928 0.34 61.927616 0.737 62.989689 0.689 69.044449 0.867 70.064919 0.461 72.055435 1.039 72.080597 0.643 78.013161 0.497 86.05983 4.722 86.070885 0.466 86.096153 0.549 87.018585 0.473 87.055061 4.293 87.078758 0.706 88.004005 2.632 88.503136 0.71 89.00177 0.782 90.054749 98.247002 90.060715 1.459 90.064903 1.465 90.06778 0.941 97.008759 0.931 99.003159 0.364 99.512016 1.44 100.509903 0.347 101.005165 0.428 101.502914 0.602 104.070435 1.211 108.516792 0.721 109.014709 0.96 114.054901 2.445 114.066025 2.282 115.050087 1.174 115.96389 0.884 116.971565 0.555 120.96537 0.311 122.019035 0.663 132.067947 2.085 132.076706 51.73 132.100006 0.48 133.974731 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010136596 PEPMASS=132.077 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=MCE-DRUG NAME=creatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136596 SCANS=6872 42.033741 1.928 43.028999 28.351 43.03117 0.879 43.032215 0.66 44.012997 0.353 44.036861 0.491 44.049385 100.0 44.051632 3.261 44.052696 2.298 44.053898 1.024 44.055199 0.361 45.033394 0.366 46.02853 0.376 56.049278 0.865 57.934631 0.718 58.052406 0.779 58.064938 1.814 59.929928 0.34 61.927616 0.737 62.989704 0.689 69.044449 0.867 72.055435 1.039 86.059898 0.325 87.05526 0.293 87.078796 0.706 90.054779 0.812 97.007339 0.515 115.963814 0.626 116.971565 0.555 END IONS BEGIN IONS TITLE=CCMSLIB00010136597 PEPMASS=132.077 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=MCE-DRUG NAME=creatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136597 SCANS=6873 42.03373 1.7 43.028988 14.3 43.031158 0.485 44.049377 100.0 44.051613 3.096 44.052727 2.455 44.053925 0.92 44.055206 0.441 46.028606 0.726 56.049294 0.704 57.033329 0.449 58.064938 3.209 62.989666 0.543 70.064812 0.496 72.080627 0.691 78.013115 0.52 86.059799 5.005 86.070869 0.468 86.096252 0.365 87.018463 0.509 87.055046 4.618 87.07872 0.706 88.00399 2.831 88.503128 0.763 89.001823 0.841 90.05471 60.859001 90.060707 0.951 90.06488 1.076 97.009148 1.002 99.003159 0.392 101.005165 0.461 101.502968 0.648 104.070473 0.527 109.014336 0.322 114.054878 1.392 114.065918 1.635 115.050087 0.561 115.963867 0.95 122.018982 0.373 132.067383 0.519 132.07663 12.043 133.974533 0.441 END IONS BEGIN IONS TITLE=CCMSLIB00010136598 PEPMASS=132.077 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=MCE-DRUG NAME=creatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136598 SCANS=6874 42.033749 1.193 43.029034 5.288 44.049419 49.742001 44.05164 1.325 44.052826 1.051 44.054001 0.546 46.028671 0.62 58.064957 1.239 70.065071 0.336 72.080566 0.606 78.013199 0.506 86.05986 4.806 86.070892 0.475 86.096092 0.559 87.018715 0.442 87.055061 3.749 88.004021 1.967 88.503151 0.392 89.001717 0.727 90.054771 100.0 90.060715 1.485 90.064919 1.491 90.06778 0.958 97.009239 0.799 99.512016 1.466 100.509903 0.353 101.502808 0.305 104.070419 1.233 108.516792 0.734 109.014824 0.977 114.054909 2.489 114.066093 2.323 115.050087 1.195 115.964012 0.546 120.96537 0.317 122.019058 0.675 132.068085 2.122 132.076721 52.653 132.100006 0.489 133.97496 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010136608 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(CO)c(CO)cn1 INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136608 SCANS=6884 41.026047 0.147 41.038631 0.262 42.033859 1.02 43.017853 0.458 44.049507 0.048 50.015141 0.351 51.022949 12.478 51.025162 0.05 52.018204 0.122 52.030758 0.045 53.002213 1.198 53.038582 4.951 54.033829 0.636 54.046432 0.046 55.017853 0.145 55.05418 0.442 56.049488 0.169 63.022903 0.402 64.030724 0.188 65.038536 8.73 65.041176 0.052 66.033806 0.221 66.046356 3.135 66.0485 0.034 67.041595 3.121 67.054153 0.452 68.013062 0.101 68.049377 0.318 69.033478 0.06 69.069756 0.14 75.022987 0.033 77.035172 0.042 77.038513 19.579 77.040894 0.323 78.033775 1.352 78.046371 0.431 79.041641 0.081 79.054146 13.259 79.056274 0.235 79.059097 0.117 79.06208 0.079 80.049393 8.901 80.051468 0.114 81.033394 0.214 81.057198 4.819 81.05999 0.053 82.065048 0.541 83.04911 0.087 89.038551 0.241 91.041588 1.086 91.054169 0.333 92.049438 0.168 93.03347 0.05 93.057182 0.489 94.065041 4.696 94.067703 0.053 95.043991 0.043 95.049072 19.809999 95.05191 0.274 95.05513 0.087 95.072807 0.502 96.044312 1.448 96.080688 2.36 97.053421 0.044 97.064674 0.28 104.049408 0.401 105.044662 2.838 105.057236 0.33 106.056801 0.079 106.060883 0.037 106.063026 0.033 106.065048 6.838 106.069283 0.067 107.049088 0.192 107.072868 0.717 108.044289 0.805 109.028412 0.05 109.052101 0.232 118.065071 0.102 122.059959 0.419 123.067802 1.567 124.075638 8.515 124.077866 0.148 124.080933 0.068 126.054947 0.069 133.052307 0.098 134.035828 0.179 134.040741 0.088 134.043777 0.039 134.047165 0.054 134.050064 0.105 134.053925 0.65 134.056808 0.045 134.059982 100.0 134.062454 0.582 134.065674 0.516 134.068893 0.559 134.071411 0.079 134.074417 0.064 134.078354 0.206 134.083939 0.184 134.091019 0.091 135.067871 0.122 136.039185 0.049 137.047104 0.509 149.71579 0.113 150.055008 0.238 152.041458 0.263 152.047318 0.197 152.059143 0.06 152.063309 0.25 152.070557 49.068001 152.07782 0.256 152.081268 1.04 152.084381 0.034 152.093002 0.272 152.099533 0.406 152.107773 0.151 152.115799 0.091 168.06572 0.096 170.081299 8.975 170.09584 0.089 170.115295 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010136609 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(CO)c(CO)cn1 INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136609 SCANS=6885 42.033749 0.682 43.01775 0.537 51.02285 0.456 53.002117 0.306 53.038433 2.084 54.033714 0.391 55.054077 0.733 65.038376 2.967 66.046188 1.03 67.041405 0.748 67.054024 0.486 68.049278 0.402 69.069649 0.201 77.038322 2.274 78.033577 0.33 79.05397 11.154 79.059097 0.238 79.06208 0.16 80.049232 3.894 81.033249 0.343 81.057068 6.321 82.064957 0.598 91.041367 0.267 91.053986 0.266 93.057045 0.608 94.06488 3.298 95.048889 11.211 95.055389 0.177 95.072655 0.789 96.044151 1.089 96.080597 2.656 97.064491 0.57 105.044495 1.815 105.057205 0.206 106.056801 0.161 106.064896 8.025 107.048866 0.185 107.072777 0.534 108.044121 0.472 109.051949 0.263 122.059921 0.373 123.067703 2.031 124.075607 5.172 134.035828 0.364 134.040741 0.18 134.059937 57.417999 134.069168 1.138 134.078354 0.42 134.083939 0.374 134.091019 0.186 137.047028 0.638 152.041458 0.537 152.047318 0.402 152.070496 100.0 152.081375 2.12 152.093002 0.554 152.099533 0.826 152.107773 0.307 152.115799 0.185 168.06572 0.197 170.081299 18.290001 170.09584 0.181 170.115295 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010136610 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(CO)c(CO)cn1 INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136610 SCANS=6886 42.033749 1.355 43.01775 1.066 51.02285 0.905 53.002117 0.607 53.038433 4.14 54.033714 0.776 55.054077 1.456 65.038376 5.893 66.046188 2.046 67.041405 1.487 67.054024 0.965 68.049278 0.798 69.069649 0.4 77.038322 4.516 78.033577 0.654 79.053963 22.153 79.059097 0.473 79.06208 0.318 80.049232 7.734 81.033249 0.682 81.05706 12.554 82.064903 1.187 91.041367 0.529 91.053986 0.529 93.057045 1.208 94.064865 6.55 95.048882 22.267 95.055389 0.351 95.072655 1.566 96.044151 2.163 96.080544 5.275 97.064491 1.132 105.044495 3.604 105.057205 0.408 106.056801 0.32 106.06488 15.94 107.048866 0.367 107.072777 1.061 108.044121 0.938 109.051949 0.523 122.059921 0.742 123.067696 4.034 124.075531 8.397 134.059875 100.0 134.069443 1.711 134.078217 0.784 134.083878 0.697 134.090973 0.359 137.047028 1.267 152.070541 2.887 END IONS BEGIN IONS TITLE=CCMSLIB00010136611 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(CO)c(CO)cn1 INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136611 SCANS=6887 79.054237 0.748 81.057327 0.393 82.06517 0.225 94.065239 0.243 95.049492 0.24 96.080719 1.8 106.065147 0.833 123.067749 0.892 124.075668 7.964 134.035828 0.561 134.040741 0.277 134.059982 88.408997 134.068878 1.753 134.078491 0.647 134.083984 0.576 134.091049 0.287 152.041367 0.69 152.047226 0.342 152.070526 100.0 152.093338 0.682 152.099396 0.627 152.10788 0.3 168.06572 0.303 170.081314 3.807 170.09584 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010136612 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(CO)c(CO)cn1 INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136612 SCANS=6888 96.080544 0.237 124.0756 1.411 134.059921 17.493 134.069519 0.271 152.041534 0.537 152.047363 0.402 152.07048 100.0 152.081375 2.12 152.092743 0.554 152.099609 0.826 152.107697 0.307 152.115799 0.185 170.081299 18.290001 170.115295 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010136613 PEPMASS=203.223 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=MCE-DRUG NAME=spermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136613 SCANS=6889 42.03389 12.368 55.054253 8.442 56.049515 1.445 58.06506 6.746 67.054199 0.32 70.065063 1.948 72.080627 2.676 84.080704 67.650002 84.083 0.789 112.112015 100.0 112.116646 0.974 129.138565 32.279999 203.085098 0.891 203.223434 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010136614 PEPMASS=203.223 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=MCE-DRUG NAME=spermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136614 SCANS=6890 42.033798 1.823 58.064999 16.544001 70.065018 3.128 72.080589 6.564 84.080605 81.183998 112.111946 100.0 129.13855 79.164001 203.085098 2.185 203.223434 8.864 END IONS BEGIN IONS TITLE=CCMSLIB00010136615 PEPMASS=203.223 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=MCE-DRUG NAME=spermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136615 SCANS=6891 42.033798 2.246 58.064999 20.378 70.065018 3.854 72.080559 8.085 84.080597 100.0 112.111938 38.834999 END IONS BEGIN IONS TITLE=CCMSLIB00010136616 PEPMASS=203.223 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=MCE-DRUG NAME=spermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136616 SCANS=6892 58.065002 11.427 72.080612 5.882 84.080666 16.149 112.111977 100.0 129.138611 38.667999 203.085205 1.675 END IONS BEGIN IONS TITLE=CCMSLIB00010136617 PEPMASS=203.223 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=MCE-DRUG NAME=spermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136617 SCANS=6893 58.064983 4.911 72.080605 4.412 84.080566 4.475 112.1119 64.735001 129.138519 100.0 203.085007 2.761 203.223434 11.197 END IONS BEGIN IONS TITLE=CCMSLIB00010136618 PEPMASS=335.064 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=MCE-DRUG NAME=beta-Nicotinamide mononucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136618 SCANS=6894 41.038624 1.237 44.013138 0.487 50.015144 0.082 51.022953 1.652 52.018211 0.618 52.030792 0.337 53.038597 22.917 54.033848 0.196 68.049438 0.88 69.033356 1.63 78.033791 7.952 79.041626 1.429 80.046608 0.206 80.049416 56.431999 80.051544 0.926 80.053825 0.136 95.060341 0.262 96.044342 11.244 97.028252 9.417 97.03524 0.207 105.044678 0.301 106.028618 1.25 123.046837 0.151 123.050804 0.533 123.055229 100.0 123.060616 0.782 123.063698 0.481 123.07151 0.332 123.075928 0.296 124.039268 1.065 173.522064 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010136619 PEPMASS=335.064 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=MCE-DRUG NAME=beta-Nicotinamide mononucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136619 SCANS=6895 41.038509 0.633 69.033241 3.919 80.049225 7.282 96.044189 2.215 97.028206 23.348 97.03524 0.512 106.028191 0.708 123.055145 100.0 123.063698 1.192 123.07151 0.823 123.075928 0.734 124.039238 0.504 173.522064 0.559 END IONS BEGIN IONS TITLE=CCMSLIB00010136620 PEPMASS=335.064 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=MCE-DRUG NAME=beta-Nicotinamide mononucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136620 SCANS=6896 41.038509 0.921 69.033241 5.707 80.049225 10.604 96.044189 3.226 97.028152 34.0 97.03524 0.746 106.028191 1.031 123.055046 100.0 123.064095 0.892 124.039238 0.734 173.522064 0.814 END IONS BEGIN IONS TITLE=CCMSLIB00010136621 PEPMASS=335.064 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=MCE-DRUG NAME=beta-Nicotinamide mononucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136621 SCANS=6897 97.028252 11.875 123.055176 100.0 123.063591 1.105 123.071495 0.843 123.075623 0.567 END IONS BEGIN IONS TITLE=CCMSLIB00010136622 PEPMASS=335.064 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=MCE-DRUG NAME=beta-Nicotinamide mononucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136622 SCANS=6898 97.028252 17.417 123.055176 100.0 123.063599 1.192 123.071533 0.776 123.076164 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010136623 PEPMASS=261.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SU 3327 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 INCHI=InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8) INCHIAUX=NQQBNZBOOHHVQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136623 SCANS=6899 42.021133 0.926 43.029076 68.594002 43.031185 2.539 44.979324 6.403 45.974415 3.018 45.987236 0.985 46.98241 1.276 47.990112 3.106 54.021179 5.132 57.032051 2.079 57.974377 2.444 57.987087 2.298 58.98225 10.194 59.966366 0.664 59.990128 25.351999 59.993694 0.758 69.974487 7.076 70.982292 14.771 71.990059 0.682 72.01915 2.689 72.985199 8.887 72.997856 0.732 73.993088 25.462 73.99781 0.727 75.000977 8.409 75.943451 5.539 79.02079 1.536 80.024315 1.126 81.01667 0.86 83.035141 0.329 83.989937 1.579 84.985336 1.061 84.997932 7.994 85.993217 1.448 87.000786 0.999 87.943535 0.364 89.958847 1.139 90.996056 1.406 96.985283 1.039 97.993187 17.308001 99.001106 0.879 99.985008 3.634 99.99617 9.259 100.014137 1.016 100.992943 1.134 101.004143 1.384 101.946518 1.268 102.954338 8.208 108.042946 1.09 113.004128 0.821 114.954163 8.64 116.970032 8.781 122.988396 0.422 128.014984 0.363 129.965302 12.055 130.990952 1.781 132.97612 52.035999 132.978607 0.301 132.986298 0.938 137.954575 1.114 139.007065 1.638 139.950272 1.384 140.015045 3.481 144.976273 3.648 149.713852 0.938 149.716766 1.034 152.015228 0.823 157.98378 1.01 161.955063 3.306 162.962799 1.083 169.005386 0.686 171.987152 36.570999 173.523285 0.677 173.526367 0.309 173.937805 1.025 185.968964 0.785 186.008011 100.0 193.963211 0.633 215.959244 2.031 219.930435 3.613 261.952087 83.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010136624 PEPMASS=261.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SU 3327 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 INCHI=InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8) INCHIAUX=NQQBNZBOOHHVQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136624 SCANS=6900 42.021133 0.926 43.029064 68.594002 43.031185 2.539 44.979237 4.699 45.974415 3.018 45.987251 0.985 47.990112 3.106 54.021107 4.765 57.031929 1.028 57.974377 2.444 57.98708 2.298 58.982197 10.194 59.990093 25.351999 59.993694 0.758 70.982124 3.55 71.990059 0.682 72.019157 2.689 72.985199 8.887 72.997856 0.732 73.992958 23.073 73.99781 0.727 75.000961 8.409 75.943436 5.539 79.02079 1.536 80.024345 1.126 81.01667 0.86 83.989853 1.579 84.985321 1.061 84.997932 7.994 85.99321 1.448 87.000786 0.999 89.958847 1.139 90.996056 1.406 96.985214 1.039 97.993179 17.308001 99.001106 0.879 99.985008 3.634 99.99617 9.259 100.014191 1.016 100.992943 1.134 101.004143 1.384 101.946465 0.958 102.954338 7.292 108.042969 1.09 113.004128 0.821 114.954163 8.64 116.970055 8.781 129.965332 12.055 130.991013 1.781 132.976105 52.035999 132.986298 0.938 137.954575 1.114 139.00705 1.638 139.950272 1.384 140.015076 3.481 144.976334 3.648 152.015228 0.823 157.98378 1.01 161.955063 3.306 162.962799 1.083 169.005386 0.686 171.987167 36.570999 173.523438 0.661 173.937805 1.025 185.968964 0.785 186.008011 100.0 193.963211 0.633 215.959244 2.031 219.930435 3.613 261.952087 83.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010136625 PEPMASS=261.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SU 3327 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 INCHI=InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8) INCHIAUX=NQQBNZBOOHHVQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136625 SCANS=6901 42.021133 1.544 43.028923 100.0 43.031185 4.234 43.032173 2.682 44.979183 7.836 45.974415 5.032 47.990067 5.179 54.021023 7.945 57.031929 1.714 57.974377 4.074 57.986942 3.832 58.982151 16.996 59.989971 42.271 59.993694 1.263 70.982071 5.919 72.985161 14.819 72.997856 1.221 73.992958 38.471001 73.99781 1.212 75.000801 14.02 75.943268 9.235 79.02079 2.56 81.01667 1.433 83.989853 2.633 84.985153 1.77 84.997681 5.63 85.993004 1.619 87.000786 1.666 89.958847 1.898 96.985214 1.732 97.992943 19.604 99.000984 1.146 99.984627 2.006 99.995995 15.437 101.00399 1.257 101.946205 1.597 102.954086 6.126 114.95414 14.406 116.969727 4.805 129.965164 2.426 132.975952 86.762001 132.986298 1.563 144.976212 1.43 161.954498 1.054 162.962173 1.641 173.523544 1.091 END IONS BEGIN IONS TITLE=CCMSLIB00010136626 PEPMASS=261.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SU 3327 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 INCHI=InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8) INCHIAUX=NQQBNZBOOHHVQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136626 SCANS=6902 43.029163 100.0 44.979565 1.101 45.98727 1.436 47.990295 1.142 54.021286 3.331 57.987362 1.619 58.98246 2.523 59.990273 20.42 70.982414 0.951 71.990059 0.995 72.01918 3.92 72.985588 1.224 75.001152 8.997 75.943626 5.87 80.024345 1.642 84.985588 0.956 84.998024 11.654 85.993301 2.111 90.996147 2.05 97.993324 25.233 99.001198 1.281 99.985085 5.297 99.996429 7.444 100.014305 1.343 100.993111 1.613 101.004227 2.018 101.946838 0.987 102.954475 10.631 108.042969 1.589 113.004051 1.097 114.954399 1.441 116.970184 12.802 129.965393 17.575001 130.99115 2.596 132.976364 39.346001 137.954575 1.624 139.006973 2.387 139.950272 2.017 140.015121 5.075 144.976334 5.319 152.015228 1.199 157.983734 1.473 161.955261 4.819 162.963364 1.578 169.005386 0.999 171.98732 34.066002 173.523331 0.964 173.937805 1.495 186.008224 66.661003 193.963211 0.923 215.959396 2.96 219.930527 5.268 261.952301 31.708 END IONS BEGIN IONS TITLE=CCMSLIB00010136627 PEPMASS=261.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SU 3327 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 INCHI=InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8) INCHIAUX=NQQBNZBOOHHVQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136627 SCANS=6903 43.029121 30.955 45.987221 0.623 59.9902 5.804 72.019127 1.776 75.001068 1.72 75.943535 1.648 84.997955 4.911 85.993309 0.792 90.995956 1.245 97.993202 10.389 99.985069 2.544 99.996399 1.084 100.014091 1.016 100.992775 1.134 102.9543 3.034 113.004204 0.821 116.970009 5.698 129.965256 8.53 130.990784 0.986 132.976288 6.38 139.007233 0.782 140.015015 2.849 144.976395 1.755 157.983871 0.61 161.954742 0.983 171.987076 36.570999 185.968964 0.785 186.007919 100.0 215.959045 1.433 219.930313 2.851 261.952026 83.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010136628 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136628 SCANS=6904 41.038631 4.664 53.002174 0.834 53.038589 0.198 54.009998 0.156 55.017849 1.547 55.054245 1.233 65.038628 0.786 66.033791 0.211 66.501221 0.19 66.505127 0.226 67.054222 3.277 69.033447 61.488998 69.036537 0.87 69.040298 0.446 74.015015 0.723 79.054169 0.191 86.963142 1.763 91.054123 0.563 95.049133 2.039 98.999451 0.161 100.018074 0.459 108.983871 5.988 113.038498 0.117 114.046272 0.256 115.054131 1.167 118.028542 0.188 120.056854 0.138 122.999451 0.12 123.031425 0.315 126.010376 0.185 126.994408 0.286 128.002258 0.367 132.056824 0.214 135.994812 0.293 137.047211 0.912 139.050354 0.514 139.054123 0.431 140.034241 0.617 140.049393 0.541 140.062057 0.123 141.010117 1.362 141.057266 2.058 142.065094 0.602 144.960541 0.83 146.060059 0.351 148.051712 0.231 149.015213 1.574 149.703781 0.159 149.709503 0.199 149.711685 0.261 149.713623 0.487 149.7164 0.619 149.719696 0.489 149.72168 0.12 149.726166 0.206 150.022842 0.272 151.018295 0.19 151.050308 4.552 154.00531 0.724 154.065506 0.189 155.025299 0.45 156.960526 0.296 159.972 0.194 162.042999 0.299 162.971146 0.643 163.018433 0.205 163.050385 0.87 164.000931 1.563 165.010208 0.181 165.065414 0.235 166.065125 0.844 167.072983 2.928 168.080841 3.307 171.971558 7.777 172.966812 3.023 173.518234 0.346 173.522141 0.578 173.525223 0.585 173.527237 0.122 173.530334 0.382 176.026337 0.616 177.034088 5.746 180.021835 0.31 182.976181 0.359 183.971588 0.328 184.979385 0.125 188.026367 0.367 192.068085 0.191 193.075974 0.597 194.083847 0.292 195.09166 0.363 195.972107 0.24 196.075699 0.664 197.98732 34.800999 198.03006 0.268 201.033905 0.299 202.041901 3.033 203.049805 1.592 204.057281 0.122 205.076111 0.212 211.062866 0.205 211.955612 0.479 211.96611 1.156 211.974213 0.303 211.983902 0.119 211.990814 0.482 211.99353 0.292 212.00296 86.371002 212.014877 0.44 212.018356 0.22 212.041351 0.485 212.050583 0.692 212.065231 0.329 212.070541 0.187 213.078552 0.495 214.041779 0.312 216.021317 0.23 221.070984 0.287 222.079193 0.186 223.086731 0.334 224.003159 2.118 230.037094 1.809 231.044785 8.04 237.066452 0.289 238.018707 6.283 238.073868 1.017 239.081711 3.762 248.002808 0.195 249.055267 10.119 249.06636 0.122 250.073517 0.122 250.990051 0.7 257.047607 0.624 258.056366 0.222 259.063171 0.241 265.946716 0.488 266.00705 0.226 266.01358 100.0 266.080902 0.58 267.076752 2.185 268.084412 0.588 273.042633 0.404 274.050934 1.634 301.037994 1.721 302.045471 6.758 303.053375 8.127 320.055267 0.486 321.064148 0.393 568.058899 4.967 568.065308 0.219 586.069275 1.863 END IONS BEGIN IONS TITLE=CCMSLIB00010136629 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136629 SCANS=6905 41.038795 0.558 53.002277 0.834 53.038647 0.188 55.017891 1.064 55.054272 1.233 65.038666 0.786 66.033897 0.211 66.501221 0.19 66.505127 0.226 67.054245 3.277 69.03347 61.488998 69.037025 0.87 69.040298 0.446 79.054169 0.191 95.049149 2.039 137.047211 0.912 139.050354 0.514 140.034439 0.617 141.010132 1.362 141.057388 0.878 146.060287 0.311 148.051712 0.231 149.015289 0.937 149.715561 0.299 149.719223 0.489 150.022675 0.188 151.050308 4.552 154.065506 0.189 155.024902 0.45 159.972 0.194 162.042999 0.299 163.050446 0.87 165.065414 0.235 167.073242 1.779 168.081024 3.307 171.971756 5.763 172.966812 0.517 173.518234 0.346 173.521378 0.578 173.525726 0.56 173.530334 0.382 176.026413 0.616 177.034271 5.505 180.021835 0.31 182.976181 0.359 183.971695 0.275 188.026596 0.346 195.972641 0.24 196.075714 0.664 197.987396 34.800999 198.03006 0.268 202.042023 3.033 203.049835 1.592 211.06282 0.205 211.955612 0.479 211.965652 1.156 211.974213 0.303 212.003082 86.371002 212.041351 0.485 212.050583 0.692 212.065231 0.329 213.078491 0.495 214.041687 0.312 222.079193 0.186 224.003174 2.118 230.03714 1.809 231.044876 8.04 237.067139 0.239 238.018723 6.283 238.074142 1.017 239.081955 3.762 249.055344 10.119 250.990173 0.7 257.047455 0.331 258.056366 0.222 259.06311 0.241 265.946716 0.488 266.013611 100.0 266.080902 0.58 267.076935 2.185 268.084564 0.588 273.042694 0.404 274.051056 1.634 301.038147 1.721 302.045593 6.758 303.053528 8.127 320.055267 0.486 321.064148 0.393 568.058899 4.967 568.065308 0.219 586.069275 1.863 END IONS BEGIN IONS TITLE=CCMSLIB00010136630 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136630 SCANS=6906 41.038795 0.653 53.002277 0.976 53.038647 0.219 55.017902 1.246 55.054283 1.443 65.038666 0.92 66.033897 0.247 67.054237 3.835 69.03347 71.952003 69.037025 1.017 69.040298 0.522 95.049156 1.422 137.047211 1.067 139.050217 0.602 140.034439 0.722 141.010132 1.594 141.057388 1.028 146.060287 0.364 148.051712 0.27 149.015289 1.096 150.022675 0.22 151.050339 5.327 154.065506 0.221 155.024902 0.526 159.972 0.226 162.042999 0.349 163.050446 1.017 165.065414 0.275 167.073257 2.082 168.081055 3.87 171.971741 6.744 172.966812 0.605 173.518234 0.405 173.525482 0.655 176.026413 0.721 177.034271 6.442 180.021835 0.363 182.976181 0.42 183.971695 0.322 188.026596 0.405 195.972641 0.281 196.075714 0.777 197.987411 40.723 198.03006 0.314 202.042084 3.549 203.049866 0.93 211.06282 0.239 211.955536 0.485 211.965775 1.353 211.974213 0.354 212.003143 100.0 212.041458 0.445 212.050629 0.761 212.066071 0.385 222.079193 0.218 224.003235 1.421 230.037445 0.876 231.044876 1.172 237.067139 0.28 238.018723 2.466 238.074142 1.19 239.081955 4.402 249.055481 1.799 250.990463 0.401 257.047455 0.387 258.056366 0.26 259.06311 0.282 266.013367 0.687 267.076996 2.557 268.084564 0.688 273.042694 0.473 274.051056 1.913 301.037994 2.014 302.045746 0.826 303.053467 3.07 END IONS BEGIN IONS TITLE=CCMSLIB00010136631 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136631 SCANS=6907 55.017845 0.274 55.054234 0.452 66.501221 0.19 66.505127 0.226 67.054291 0.449 69.033501 6.238 79.054169 0.191 95.049164 2.039 139.050659 0.233 151.050247 1.575 167.073166 0.395 168.080811 0.472 171.971924 0.59 173.520889 0.578 173.52597 0.529 197.98735 8.901 202.042007 2.405 203.04985 1.592 211.955673 0.479 211.965485 0.791 212.003021 86.371002 212.04126 0.485 212.050552 0.692 212.064041 0.229 213.078491 0.495 214.041687 0.312 224.003113 2.118 230.03714 1.809 231.044876 8.04 238.018723 6.283 249.055328 10.119 250.990036 0.7 266.01355 100.0 266.080994 0.58 267.076416 0.244 301.039032 0.289 302.045502 6.758 303.053436 8.127 320.055267 0.486 321.064148 0.393 568.057373 1.272 END IONS BEGIN IONS TITLE=CCMSLIB00010136632 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136632 SCANS=6908 95.048988 0.342 149.715561 0.362 149.719223 0.592 151.050201 0.594 173.521896 0.652 173.530334 0.463 197.987549 0.886 202.041656 0.577 203.049728 0.381 212.003098 15.18 224.003296 0.412 230.036377 0.339 231.044846 1.588 238.018753 1.131 249.055283 2.905 265.946716 0.591 266.013672 100.0 266.080811 0.521 302.046112 1.204 303.053772 4.44 568.059326 6.012 568.065308 0.266 586.069275 2.255 END IONS BEGIN IONS TITLE=CCMSLIB00010136633 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136633 SCANS=6909 41.038795 0.653 53.002277 0.976 53.038647 0.219 55.017902 1.246 55.054283 1.443 65.038666 0.92 66.033897 0.247 67.054237 3.835 69.033478 71.952003 69.037025 1.017 69.040298 0.522 69.042267 0.511 95.049156 1.422 137.047211 1.067 139.050217 0.602 140.034439 0.722 141.010132 1.594 141.057388 1.028 146.060287 0.364 148.051712 0.27 149.015289 1.096 150.022675 0.22 151.050339 5.327 154.065506 0.221 155.024902 0.526 159.972 0.226 162.042999 0.349 163.050446 1.017 165.065414 0.275 167.073257 2.082 168.081055 3.87 171.971741 6.744 172.966812 0.605 173.518234 0.405 176.026413 0.721 177.034271 6.442 180.021835 0.363 182.976181 0.42 183.971695 0.322 188.026596 0.405 195.972641 0.281 196.075714 0.777 197.987411 40.723 198.03006 0.314 202.042084 3.549 203.049866 0.93 211.06282 0.239 211.955536 0.485 211.965775 1.353 211.974213 0.354 212.003143 100.0 212.041458 0.445 212.050629 0.761 212.066071 0.385 222.079193 0.218 224.003235 1.421 230.037445 0.876 231.044876 1.172 237.067139 0.28 238.018723 2.466 238.074142 1.19 239.081955 4.402 249.055481 1.799 250.990463 0.401 257.047455 0.387 258.056366 0.26 259.06311 0.282 266.013367 0.687 267.076996 2.557 268.084564 0.688 273.042694 0.473 274.051056 1.913 301.037994 2.014 302.045746 0.826 303.053467 3.07 END IONS BEGIN IONS TITLE=CCMSLIB00010136634 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136634 SCANS=6910 55.017845 0.274 55.054234 0.452 66.501221 0.19 66.505127 0.226 67.054291 0.449 69.033501 6.238 79.054169 0.191 95.049164 2.039 139.050659 0.233 151.050247 1.575 167.073166 0.395 168.080811 0.472 171.971924 0.59 173.52597 0.529 197.987366 8.901 202.042007 2.405 203.04985 1.592 211.955673 0.479 211.965485 0.791 212.003036 86.371002 212.04126 0.485 212.050552 0.692 212.064041 0.229 213.078491 0.495 214.041687 0.312 224.003113 2.118 230.03714 1.809 231.044891 8.04 238.018723 6.283 249.055328 10.119 250.990036 0.7 266.01355 100.0 266.080994 0.58 267.076416 0.244 301.039032 0.289 302.045532 6.758 303.053436 8.127 320.055267 0.486 321.064148 0.393 568.057373 1.272 END IONS BEGIN IONS TITLE=CCMSLIB00010136635 PEPMASS=586.07 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=MCE-DRUG NAME=Cilofexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136635 SCANS=6911 95.048988 0.342 149.715561 0.362 151.050201 0.594 173.530334 0.463 197.987549 0.886 202.041656 0.577 203.049728 0.381 212.003113 15.18 224.003296 0.412 230.036377 0.339 231.044846 1.588 238.018753 1.131 249.055283 2.905 265.946716 0.591 266.013672 100.0 266.080811 0.521 302.046112 1.204 303.053772 4.44 568.059326 6.012 586.069275 2.255 END IONS BEGIN IONS TITLE=CCMSLIB00010136636 PEPMASS=426.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=937174-76-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 INCHIAUX=KGPGFQWBCSZGEL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136636 SCANS=6912 41.038624 1.863 42.033848 0.927 44.049446 17.018 44.051659 0.591 47.356789 0.298 47.359577 0.264 53.002007 0.242 53.038563 0.428 55.054192 3.491 56.049419 3.491 67.054161 0.173 68.049408 0.663 69.057228 0.196 69.069717 2.708 70.06501 3.646 79.054153 0.464 81.069717 0.894 82.065056 0.494 83.072853 0.304 91.054138 0.095 96.080498 0.171 98.089355 0.102 98.096237 100.0 98.099236 1.141 98.103073 1.697 98.107689 1.412 98.110909 1.034 98.115234 0.362 116.049377 0.126 118.065041 0.236 128.049377 0.113 143.060287 0.247 145.050873 0.094 145.075882 0.227 149.703171 0.097 149.709229 0.088 149.710526 0.135 149.713257 0.258 149.716614 0.468 149.71936 0.243 149.721619 0.127 149.725082 0.134 155.060211 0.184 170.071335 0.594 171.055328 0.098 173.045853 0.16 173.515839 0.204 173.522324 0.342 173.525238 0.309 180.055466 0.272 182.058655 0.177 195.066742 0.412 196.074387 0.093 197.058197 0.11 197.082062 0.174 198.053604 0.349 198.066254 0.459 200.081406 0.236 207.066498 0.156 208.074356 0.09 210.053452 0.104 210.06636 0.088 213.077713 0.875 223.061386 0.144 224.069641 0.616 225.050873 0.178 225.077316 8.777 229.072647 0.488 237.077209 0.5 238.097672 0.395 241.072067 0.829 251.09288 0.474 252.100769 0.486 253.108627 10.686 269.103851 4.835 269.136871 0.189 271.119537 0.833 287.114532 0.7 311.125519 3.035 311.166199 0.173 329.135925 14.248 426.224976 15.479 END IONS BEGIN IONS TITLE=CCMSLIB00010136637 PEPMASS=426.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=937174-76-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 INCHIAUX=KGPGFQWBCSZGEL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136637 SCANS=6913 41.038525 0.209 42.033783 0.422 44.049374 15.64 44.051659 0.591 47.356789 0.298 47.359577 0.264 53.002007 0.242 55.054096 0.893 56.049316 1.6 69.069626 2.673 70.064896 1.734 81.069626 0.894 96.080437 0.171 98.096146 100.0 98.102974 1.697 98.107689 1.412 98.110909 1.034 98.115234 0.362 170.071686 0.407 173.515839 0.204 173.521774 0.342 195.067062 0.412 198.066238 0.459 200.081406 0.236 213.077713 0.875 224.070282 0.616 225.050873 0.178 225.077515 8.777 229.072647 0.488 237.077194 0.5 238.097763 0.395 241.072113 0.829 251.092896 0.474 252.101028 0.486 253.108841 10.686 269.104034 4.835 269.136871 0.189 271.11969 0.833 287.114594 0.7 311.125824 3.035 311.166199 0.173 329.136139 14.248 426.224976 15.479 END IONS BEGIN IONS TITLE=CCMSLIB00010136638 PEPMASS=426.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=937174-76-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 INCHIAUX=KGPGFQWBCSZGEL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136638 SCANS=6914 41.038525 0.359 42.033783 0.726 44.049374 26.884001 44.051659 1.016 44.052662 0.627 53.002007 0.415 55.054096 1.535 56.049316 2.75 69.069618 4.594 70.064896 2.981 81.069626 1.536 96.080437 0.294 98.096169 100.0 98.103035 1.767 98.107689 1.427 98.110909 0.917 98.115242 0.359 170.071686 0.7 173.515839 0.351 195.067062 0.709 198.066238 0.789 200.081406 0.405 213.077713 1.504 224.070282 1.059 225.050873 0.305 225.077515 15.087 229.072647 0.839 237.077194 0.86 238.097763 0.679 241.072113 1.424 251.092896 0.815 252.101028 0.835 253.108841 18.368 269.104065 8.31 269.136871 0.326 271.119812 1.432 287.114594 1.204 311.125854 1.735 329.136566 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010136639 PEPMASS=426.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=937174-76-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 INCHIAUX=KGPGFQWBCSZGEL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136639 SCANS=6915 44.049366 3.394 69.069672 0.254 70.064896 0.227 98.096138 100.0 98.102921 1.697 98.107689 1.412 98.110992 1.034 98.115227 0.362 253.108871 0.56 269.10379 0.329 271.119293 0.237 311.125854 3.035 311.166199 0.173 329.136414 14.248 426.226105 2.582 END IONS BEGIN IONS TITLE=CCMSLIB00010136640 PEPMASS=426.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=937174-76-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 INCHIAUX=KGPGFQWBCSZGEL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136640 SCANS=6916 44.049435 0.953 47.356789 0.522 47.359577 0.464 98.096146 100.0 98.102997 1.715 98.107689 1.515 98.110741 0.884 173.521774 0.6 311.125519 0.7 329.135529 11.974 426.224792 27.16 END IONS BEGIN IONS TITLE=CCMSLIB00010136641 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136641 SCANS=6917 41.026051 0.461 42.033882 1.321 44.04953 0.76 51.022942 0.447 53.038551 0.446 54.033878 0.192 54.274124 0.228 55.01783 0.187 55.79388 0.536 55.797352 0.718 56.049446 22.488001 58.065086 0.951 63.022858 0.375 65.038513 0.68 65.271004 0.187 66.046356 0.857 67.054192 0.297 70.028687 0.253 70.065041 0.239 76.030693 0.838 77.038536 2.418 78.033798 0.323 78.046341 1.48 79.041641 0.301 79.054184 1.085 80.049454 0.341 82.028709 0.291 89.038521 1.628 90.046356 3.95 91.054176 5.934 92.049461 0.826 92.062004 0.143 93.057243 0.22 93.069901 0.231 94.065132 0.238 95.049072 3.583 96.007957 0.234 96.044319 1.909 103.04158 0.888 103.054161 0.989 104.025597 0.135 104.049408 8.085 104.05159 0.172 105.033463 0.454 105.044693 0.775 105.057243 3.195 105.069839 1.579 106.065086 0.535 107.049103 0.362 107.072899 1.513 108.044304 0.233 108.080727 0.226 109.028305 1.207 110.059929 0.228 111.043823 1.461 114.018456 0.471 115.054192 0.537 116.049408 0.834 117.057243 7.002 117.069923 0.15 118.041237 1.88 118.062622 0.136 118.065063 7.096 118.067696 0.183 119.04911 0.434 119.072899 3.057 120.044327 0.706 120.080719 0.668 121.039536 1.562 128.049469 0.376 129.044693 0.215 129.057266 0.376 130.065094 2.377 131.03653 1.879 131.049088 0.495 131.060318 3.435 131.072983 0.727 132.044342 6.868 132.056931 0.134 132.068069 0.176 132.080734 4.981 133.049179 0.169 133.05217 7.484 133.076065 0.162 133.088562 1.687 134.059998 1.362 134.096313 0.273 135.067841 2.285 136.075607 0.233 143.060303 0.438 143.073013 0.282 144.044357 2.007 144.068146 0.983 144.080795 0.533 145.039612 0.253 145.048843 0.188 145.05217 7.628 145.075974 3.41 146.059998 5.674 146.083817 0.671 146.09639 0.858 147.055161 0.442 147.067841 0.868 148.039276 0.318 148.075638 4.615 149.697952 0.236 149.707153 0.257 149.711777 0.495 149.713013 0.351 149.715927 1.004 149.718597 0.672 149.720657 0.235 149.722443 0.454 149.732742 0.19 151.062943 0.188 155.06041 0.254 156.044327 0.232 156.068161 0.258 156.995377 5.481 157.052185 0.419 157.076019 1.386 158.047256 0.174 158.060059 0.771 158.083817 0.697 158.096329 0.304 159.031525 0.305 159.055252 24.621 159.067856 0.603 159.09169 0.647 160.039307 1.334 160.06311 1.239 160.075684 9.429 160.099503 0.257 161.047089 1.818 161.070908 0.779 161.083466 1.901 161.107346 0.23 162.054886 0.806 162.091309 2.975 169.076172 0.186 171.055283 0.289 171.091736 0.625 172.063187 0.613 172.075729 0.643 173.047089 0.43 173.066574 0.19 173.071014 18.926001 173.083557 0.27 173.107346 0.944 173.516922 0.458 173.521896 0.725 173.524155 0.78 173.526962 0.658 174.055069 0.543 174.078857 19.521 174.09137 0.476 175.06282 1.016 175.086716 0.714 175.123108 0.402 176.070663 0.314 177.042114 0.223 184.063217 0.201 185.070999 0.427 186.055176 0.522 186.0914 0.842 187.050171 0.763 187.063019 0.956 187.086655 3.361 188.058075 8.163 188.070709 0.5 188.094406 4.232 189.065918 3.362 189.102249 5.341 190.086365 1.336 197.07103 0.185 199.042725 0.749 199.050171 0.233 199.086823 0.488 200.057922 0.441 201.065933 6.511 201.10231 0.785 202.073761 21.615999 202.110001 0.778 202.133774 0.193 203.070496 0.339 203.072647 0.365 203.081558 55.292 203.092773 0.5 203.11792 4.289 204.089249 1.048 204.12587 0.185 213.102142 0.239 215.061737 0.396 215.081848 14.113 216.077148 0.203 216.089554 0.934 216.113068 0.227 217.079025 0.626 217.084854 0.792 217.087448 0.295 217.09729 100.0 217.102066 0.476 217.106995 0.56 217.109695 0.654 217.112823 0.217 228.113861 1.014 229.097412 2.161 230.092667 0.2 230.105759 0.433 230.128952 27.705999 230.142288 0.209 231.076355 0.255 231.136536 0.417 232.060699 2.787 232.120956 1.291 233.068741 0.406 242.092361 0.193 243.076416 1.278 243.100433 1.405 244.093292 0.204 244.108261 35.102001 244.122742 0.236 245.115189 0.477 247.071991 5.116 248.079514 2.107 256.108337 3.465 257.11557 1.009 258.12381 4.454 259.115479 0.195 259.131653 31.554001 260.079071 0.523 261.054962 0.378 261.070435 0.533 261.074005 0.264 261.087067 87.260002 261.103455 0.592 302.114288 2.351 303.121643 5.582 304.12973 4.125 414.112915 0.656 456.158417 1.791 460.116425 0.437 502.163544 28.885 END IONS BEGIN IONS TITLE=CCMSLIB00010136642 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136642 SCANS=6918 55.79388 1.067 55.797352 1.428 56.049389 15.342 58.065033 1.892 65.038376 0.753 109.028305 2.402 111.043823 2.907 121.039536 3.108 146.060043 1.063 147.068024 1.396 156.995377 10.905 160.07579 1.509 173.047089 0.856 173.071228 1.751 173.516922 0.912 173.521851 1.442 173.525879 1.391 173.528061 1.309 174.079147 0.997 175.086838 1.42 186.055405 0.798 187.063156 1.901 187.086823 3.176 188.058441 1.279 188.094345 0.959 189.065948 6.69 189.102463 2.408 190.086685 1.174 199.042725 1.49 199.087234 0.766 201.065948 12.954 201.102295 1.562 202.073975 17.785999 202.110016 1.547 203.081741 30.826 203.117966 2.426 204.089203 2.085 215.061737 0.787 215.08194 28.080999 216.089539 1.857 217.079025 1.245 217.097534 72.762001 228.113861 2.018 229.097672 2.925 230.106186 0.861 230.129181 14.966 231.136597 0.829 232.060822 5.546 232.121201 2.442 233.068741 0.808 243.076187 1.268 243.100632 1.329 244.108475 39.118 245.115189 0.949 247.071991 10.178 248.079514 4.193 256.108337 6.894 257.11557 2.007 258.124176 2.892 259.131805 62.407001 260.078796 0.962 261.054962 0.752 261.08725 100.0 302.114288 4.678 303.121643 11.107 304.12973 8.207 414.112915 1.306 456.158417 3.563 460.116425 0.869 502.163544 57.473 END IONS BEGIN IONS TITLE=CCMSLIB00010136643 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136643 SCANS=6919 56.049366 15.342 58.06493 1.892 65.038376 0.753 109.028313 2.402 111.043823 2.907 121.039536 3.108 146.060043 1.063 147.068024 1.396 156.995285 7.303 160.07579 1.509 173.047089 0.856 173.071228 1.751 173.528061 1.309 174.079147 0.997 175.086838 1.42 186.055405 0.798 187.063156 1.901 187.086716 3.176 188.058441 1.279 188.094345 0.959 189.065933 6.69 189.102631 2.408 190.086685 1.174 199.087234 0.766 201.06601 12.954 201.102295 1.562 202.073929 17.785999 202.110153 1.547 203.081757 30.826 203.117859 2.426 204.089081 1.134 215.061737 0.787 215.081955 28.080999 216.089447 1.186 217.079025 1.245 217.097549 72.762001 228.113861 2.018 229.097656 2.925 230.129257 10.462 232.060883 5.546 243.075928 0.774 243.101013 1.329 244.108505 27.469999 247.072098 10.178 248.079849 3.256 256.108246 6.894 257.114655 0.785 258.124054 2.639 259.132019 6.233 261.087341 100.0 302.114441 1.677 304.129547 2.505 414.114319 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010136644 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136644 SCANS=6920 55.79388 1.857 55.797352 2.485 173.516922 1.587 173.521683 2.466 259.13089 3.104 303.121277 2.879 502.163574 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136645 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136645 SCANS=6921 56.049545 2.344 58.065201 1.235 109.028275 0.784 156.995422 11.594 173.522018 1.533 173.525879 1.479 187.087143 1.205 189.065964 2.221 189.102127 1.231 199.042725 1.584 201.065491 1.541 202.074081 5.168 202.109818 1.049 203.08168 6.378 203.118073 2.45 204.089264 2.217 215.081924 13.591 216.0896 1.975 217.097534 75.478996 229.097702 1.496 230.106186 0.915 230.12912 15.912 231.136597 0.882 232.060425 1.03 232.121201 2.596 233.068741 0.859 243.07634 1.348 243.100113 1.004 244.108444 41.59 245.115189 1.009 247.071655 3.764 248.079239 4.458 256.108521 3.344 257.115936 2.134 258.124268 3.075 259.131805 66.349998 260.078796 1.023 261.054962 0.8 261.087158 100.0 302.114227 4.973 303.121704 11.809 304.129791 8.725 414.111786 1.388 456.158417 3.789 460.116425 0.924 502.163452 4.936 END IONS BEGIN IONS TITLE=CCMSLIB00010136646 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136646 SCANS=6922 56.049324 15.342 58.06493 1.892 65.038376 0.753 109.028252 2.402 111.043823 2.907 121.039413 3.108 146.060043 1.063 147.068024 1.396 156.99527 7.303 160.07579 1.509 173.047089 0.856 173.071228 1.751 173.528061 1.309 174.079147 0.997 175.086838 1.42 186.055405 0.798 187.063156 1.901 187.086716 3.176 188.058441 1.279 188.094345 0.959 189.065872 6.69 189.102509 2.408 190.086685 1.174 199.087234 0.766 201.065994 12.954 201.102295 1.562 202.073898 17.785999 202.110153 1.547 203.081741 30.826 203.117859 2.426 204.089081 1.134 215.061737 0.787 215.081924 28.080999 216.089447 1.186 217.079025 1.245 217.097534 72.762001 228.113861 2.018 229.097656 2.925 230.129242 10.462 232.061005 5.546 243.075928 0.774 243.101013 1.329 244.108536 27.469999 247.072159 10.178 248.079926 3.256 256.108368 6.894 257.114655 0.785 258.124054 2.639 259.132019 6.233 261.087372 100.0 302.114441 1.677 304.129547 2.505 414.114319 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010136647 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136647 SCANS=6923 55.79388 1.857 55.797352 2.485 173.521683 2.466 259.13089 3.104 303.121277 2.879 502.163483 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136648 PEPMASS=502.164 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=MCE-DRUG NAME=Asapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136648 SCANS=6924 56.049545 2.344 58.065201 1.235 109.028275 0.784 156.995468 11.594 173.522018 1.533 187.087143 1.205 189.065964 2.221 189.102127 1.231 199.042725 1.584 201.065491 1.541 202.074097 5.168 202.109818 1.049 203.081696 6.378 203.118073 2.45 204.089264 2.217 215.081955 13.591 216.0896 1.975 217.097519 75.478996 229.097702 1.496 230.106186 0.915 230.129089 15.912 231.136597 0.882 232.060425 1.03 232.121201 2.596 233.068741 0.859 243.07634 1.348 243.100113 1.004 244.108429 41.59 245.115189 1.009 247.071655 3.764 248.079239 4.458 256.108521 3.344 257.115936 2.134 258.124268 3.075 259.131775 66.349998 260.078796 1.023 261.087128 100.0 302.114197 4.973 303.121613 11.809 304.129791 8.725 414.111786 1.388 456.158417 3.789 460.116425 0.924 502.163055 4.936 END IONS BEGIN IONS TITLE=CCMSLIB00010136649 PEPMASS=198.068 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=MCE-DRUG NAME=Beclamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCl)NCc1ccccc1 INCHI=InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) INCHIAUX=JPYQFYIEOUVJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136649 SCANS=6925 41.038643 2.23 50.015129 0.534 51.022957 4.822 53.002205 0.059 53.038639 0.06 54.010063 0.067 55.017849 0.06 56.964748 0.75 59.977341 0.064 60.481224 0.098 62.015087 0.594 62.018215 0.093 62.989861 0.328 62.999413 0.286 63.022903 4.771 63.997696 0.397 64.985687 0.064 65.038528 43.238998 65.041161 0.196 65.044106 0.062 65.993462 0.13 67.992943 0.106 68.982559 0.123 68.990822 0.048 69.486458 0.294 70.484352 0.126 74.930733 0.154 74.975319 0.062 76.927727 0.414 76.998161 0.57 77.987831 0.131 77.996124 0.255 78.491737 0.454 79.021088 0.172 79.489594 0.18 81.016983 0.053 85.997971 0.09 86.00341 1.445 87.00132 0.598 87.497032 0.146 87.999565 0.164 89.038506 0.166 90.046432 0.074 90.482857 0.07 91.04541 0.059 91.050743 0.084 91.054085 100.0 91.056778 1.255 91.059982 0.556 91.064224 0.684 91.067108 0.404 91.071281 0.196 95.008675 0.507 96.006607 0.167 97.995094 0.099 99.488091 0.491 100.486023 0.383 106.999756 0.608 107.989433 0.054 107.997742 0.302 108.49337 1.548 108.995178 0.049 109.491272 1.068 115.054092 0.041 116.005058 1.386 117.002968 0.831 117.498726 0.096 118.001457 0.273 118.496574 0.167 120.020805 1.064 125.010315 0.453 126.008247 0.306 127.006897 0.09 138.495285 0.09 139.49292 0.092 146.006683 0.77 147.004761 0.798 148.00322 0.244 149.71048 0.132 149.715347 0.166 157.539993 0.136 166.545197 0.116 172.952591 0.178 173.520828 0.06 173.522934 0.068 173.525665 0.243 190.962692 0.13 198.0681 4.36 END IONS BEGIN IONS TITLE=CCMSLIB00010136650 PEPMASS=198.068 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=MCE-DRUG NAME=Beclamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCl)NCc1ccccc1 INCHI=InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) INCHIAUX=JPYQFYIEOUVJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136650 SCANS=6926 56.964611 0.368 62.018215 0.208 62.999371 0.637 65.038383 5.638 74.930733 0.343 76.927727 0.922 76.998055 0.899 79.020988 0.316 85.997971 0.2 86.003319 3.22 87.001221 0.816 87.999565 0.364 91.053925 100.0 91.060127 1.238 91.064285 1.524 91.067108 0.901 91.071281 0.436 95.008568 1.13 96.006584 0.208 97.995094 0.221 99.487892 0.247 106.999741 1.355 107.997711 0.674 108.493317 0.65 109.491112 0.388 116.005035 3.087 117.002922 1.851 118.001457 0.609 120.020805 2.37 125.010315 1.01 126.008247 0.681 127.006897 0.2 138.495285 0.2 139.49292 0.204 146.006683 1.716 147.004761 1.778 148.00322 0.545 149.71048 0.294 149.715042 0.371 157.539993 0.304 166.545197 0.257 172.952591 0.397 173.525772 0.54 190.962692 0.29 198.0681 9.715 END IONS BEGIN IONS TITLE=CCMSLIB00010136651 PEPMASS=198.068 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=MCE-DRUG NAME=Beclamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCl)NCc1ccccc1 INCHI=InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) INCHIAUX=JPYQFYIEOUVJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136651 SCANS=6927 65.038467 0.319 76.927765 0.217 91.053947 100.0 91.060005 1.084 91.064331 1.445 91.067085 0.901 91.071388 0.436 97.995094 0.221 106.999741 1.355 107.997711 0.674 108.493309 0.65 109.491035 0.376 116.005074 3.087 117.002975 1.851 118.001488 0.609 120.020752 0.394 125.010689 0.261 172.952835 0.387 173.52536 0.54 198.068268 0.674 END IONS BEGIN IONS TITLE=CCMSLIB00010136652 PEPMASS=198.068 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=MCE-DRUG NAME=Beclamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCl)NCc1ccccc1 INCHI=InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) INCHIAUX=JPYQFYIEOUVJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136652 SCANS=6928 56.964611 0.379 62.999371 0.657 65.038376 5.808 74.930733 0.354 76.927719 0.95 76.998055 0.926 79.020988 0.325 85.997971 0.206 86.003319 3.317 87.001221 0.841 87.999565 0.375 91.053955 100.0 91.059998 1.276 91.064354 1.403 91.067101 0.917 91.071335 0.392 95.008568 1.164 96.006584 0.214 99.487892 0.255 108.493324 0.598 109.49118 0.399 149.71048 0.303 173.526199 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010136653 PEPMASS=198.068 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=MCE-DRUG NAME=Beclamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCl)NCc1ccccc1 INCHI=InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) INCHIAUX=JPYQFYIEOUVJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136653 SCANS=6929 62.018215 0.259 91.053871 100.0 91.060387 1.39 91.064186 1.901 91.067139 0.966 91.071106 0.453 116.004967 2.105 117.002823 1.138 118.001396 0.353 120.020813 2.956 125.010216 1.26 126.008247 0.85 127.006897 0.249 138.495285 0.249 139.49292 0.254 146.006683 2.141 147.004761 2.218 148.00322 0.68 149.715042 0.462 157.539993 0.379 166.545197 0.321 172.952362 0.495 190.962692 0.362 198.068085 12.119 END IONS BEGIN IONS TITLE=CCMSLIB00010136654 PEPMASS=294.206 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=MCE-DRUG NAME=NONIVAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136654 SCANS=6930 40.030815 0.269 41.038593 0.375 42.010059 0.094 42.033878 0.06 43.017895 0.233 43.054234 0.38 50.015141 0.401 51.022968 6.622 52.030796 0.089 53.002224 0.434 53.038601 0.51 54.010017 0.07 55.01786 2.813 55.054237 0.091 57.069828 1.937 58.028717 0.407 61.010502 0.092 63.022873 0.101 65.038551 9.465 65.040543 0.099 66.010017 0.094 66.046371 32.689999 66.048431 0.278 67.017784 0.108 67.054123 0.242 68.025635 0.104 69.033485 0.152 71.085419 0.912 74.059914 0.136 76.030762 0.061 77.038582 1.613 79.017799 0.661 79.020996 0.434 79.054153 1.753 81.033623 0.053 81.069763 0.991 82.004967 0.052 88.075539 0.334 91.054169 1.233 93.033478 0.963 94.034706 0.046 94.037674 0.106 94.041275 43.77 94.044006 0.603 94.046928 0.115 95.049118 2.27 102.091194 0.191 105.03347 0.398 105.044815 0.307 107.049095 0.587 109.064804 0.433 111.044113 0.058 121.028435 0.213 122.026482 0.049 122.030998 0.144 122.036201 29.351 122.038345 0.415 122.044189 0.244 123.116745 0.45 135.044174 0.235 137.034607 0.439 137.048141 0.087 137.053391 0.517 137.059662 100.0 137.062225 1.351 137.06456 0.779 137.069321 1.411 137.074585 0.055 137.079025 0.765 137.08432 0.731 137.091446 0.288 137.098862 0.153 137.105957 0.115 141.127365 3.518 142.158829 0.109 149.713211 0.08 149.716583 0.129 149.718964 0.05 149.721939 0.092 158.153946 1.555 170.154099 1.212 173.522385 0.095 188.164658 0.112 294.207336 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010136655 PEPMASS=294.206 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=MCE-DRUG NAME=NONIVAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136655 SCANS=6931 41.038551 0.439 43.017845 0.158 43.054192 0.445 51.022934 0.183 53.038479 0.146 55.017834 0.193 57.069763 1.816 61.010502 0.108 65.038452 0.39 66.046249 1.172 67.053993 0.284 71.085327 0.862 74.059898 0.159 77.038536 0.185 79.020996 0.508 79.054039 1.444 81.069695 1.161 88.075508 0.392 91.054085 1.276 94.041183 6.94 95.048988 0.487 102.091171 0.224 105.033401 0.31 105.044968 0.105 107.049034 0.689 109.064796 0.507 122.03614 19.547001 122.044632 0.286 123.116745 0.528 135.04422 0.249 137.034607 0.515 137.059647 100.0 137.069641 1.654 137.079025 0.897 137.08432 0.857 137.091446 0.338 137.098862 0.179 137.105957 0.135 141.127365 4.123 142.158829 0.128 149.721939 0.108 158.154068 1.627 170.154129 1.421 188.164658 0.132 294.207336 1.113 END IONS BEGIN IONS TITLE=CCMSLIB00010136656 PEPMASS=294.206 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=MCE-DRUG NAME=NONIVAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136656 SCANS=6932 41.038551 0.594 43.017845 0.214 43.054192 0.601 51.022934 0.247 53.038479 0.198 55.017834 0.26 57.069767 2.453 61.010502 0.146 65.038452 0.526 66.046249 1.583 67.0541 0.383 71.085342 1.165 74.059898 0.215 77.038536 0.249 79.021088 0.295 79.054039 1.951 81.069687 1.569 88.075508 0.529 91.054085 1.724 94.041183 9.376 95.048988 0.658 102.091171 0.303 105.033401 0.419 105.044968 0.142 107.049034 0.93 109.064796 0.686 122.03614 26.41 122.044632 0.386 135.04422 0.336 137.034607 0.584 137.059677 100.0 137.079102 0.84 137.084381 0.8 137.091599 0.321 158.15416 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010136657 PEPMASS=294.206 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=MCE-DRUG NAME=NONIVAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136657 SCANS=6933 57.069759 0.482 67.053886 0.168 71.08532 0.59 79.020935 0.513 81.069679 0.502 123.116669 0.4 137.059616 100.0 137.078979 0.905 137.08429 0.865 137.091156 0.276 137.098862 0.181 141.12735 4.162 142.158829 0.13 158.153992 1.595 170.154114 1.435 188.164658 0.133 294.207336 1.124 END IONS BEGIN IONS TITLE=CCMSLIB00010136658 PEPMASS=294.206 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=MCE-DRUG NAME=NONIVAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136658 SCANS=6934 57.069752 0.748 67.05394 0.187 71.08532 0.816 79.021019 0.423 81.069717 0.591 122.036369 0.219 123.116806 0.528 137.034607 0.515 137.059647 100.0 137.069641 1.654 137.079025 0.896 137.08429 0.857 137.091583 0.338 137.105957 0.135 141.127396 3.587 149.721939 0.108 158.154099 1.627 170.154205 0.454 294.207428 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010136659 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136659 SCANS=6935 40.771305 0.066 41.038708 0.247 42.03389 0.171 44.049534 0.632 47.77026 0.226 50.015144 0.282 51.022964 0.251 52.030781 5.766 53.038574 0.077 54.03384 0.253 55.041695 0.093 55.05423 5.103 56.049484 0.062 57.069836 2.854 65.038574 0.182 66.046356 0.19 67.041595 0.088 67.054199 0.13 69.057243 0.108 69.065575 0.098 69.069809 2.921 71.085564 0.179 78.033791 0.327 79.041603 9.74 79.043694 0.133 80.049438 0.219 81.069763 0.588 83.085419 11.079 83.089668 0.208 91.054184 0.142 92.036926 0.065 92.049454 0.164 93.057259 1.041 94.04126 0.151 94.065102 0.289 95.036514 0.291 95.049103 1.016 96.044388 0.165 97.052193 2.395 97.101135 1.321 103.041656 0.086 104.049408 0.146 105.044701 0.665 105.057297 0.25 106.02874 0.089 106.050484 0.062 106.052505 21.641001 106.055534 0.219 106.065086 0.107 107.036545 0.461 110.060112 0.13 117.044701 0.14 117.057297 0.251 118.052505 0.059 118.065025 0.101 119.060341 1.575 120.031929 0.065 120.044403 0.1 120.068161 15.55 120.07029 0.18 120.073135 0.138 121.039627 0.065 121.052208 0.062 121.075951 0.124 122.03627 0.093 122.060013 1.723 123.05526 0.189 123.067909 0.068 131.060394 0.622 132.068207 1.251 133.039688 0.2 133.052216 0.525 134.023666 0.182 134.041351 0.128 134.044434 0.065 134.047424 29.783001 134.050018 0.184 134.05275 0.298 134.059998 0.247 135.055206 0.057 135.091782 0.064 136.039307 0.531 136.075836 0.141 137.059677 0.373 137.070908 0.119 138.078751 0.096 139.148026 1.32 146.060013 0.059 147.055283 0.738 148.056107 0.257 148.059586 0.059 148.063065 40.726002 148.065598 0.326 148.070053 0.321 148.075653 0.413 149.034592 0.198 149.047241 0.319 149.059738 0.074 149.064041 0.338 149.070908 51.061001 149.073578 0.709 149.077652 0.35 149.080032 0.136 149.083511 0.194 149.701141 0.059 149.70639 0.1 149.710007 0.097 149.713852 0.174 149.71611 0.263 149.719131 0.131 149.722519 0.068 149.726257 0.099 149.731735 0.069 150.042404 0.486 159.05545 0.078 160.063141 0.145 161.034698 0.082 162.078812 0.605 163.050293 0.591 163.078491 0.239 163.086609 32.582001 163.09462 0.185 163.097122 0.119 164.058212 0.105 165.065979 0.499 173.520874 0.179 173.522644 0.169 173.524506 0.193 175.0504 0.076 176.058273 0.425 190.097321 0.091 191.041031 0.207 191.062698 0.06 191.06543 0.107 191.068405 0.285 191.071259 0.649 191.07338 0.596 191.081543 100.0 191.089706 0.143 191.091721 0.699 191.09465 0.191 191.097641 0.109 191.100586 0.109 208.061523 0.412 208.071472 0.211 208.108185 61.313999 208.117447 0.096 208.119827 0.199 208.145065 0.436 208.15451 0.481 208.167038 0.166 374.243958 3.903 END IONS BEGIN IONS TITLE=CCMSLIB00010136660 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136660 SCANS=6936 41.038708 0.402 55.05423 8.322 57.069836 4.654 69.065575 0.161 69.069801 4.765 71.085564 0.292 81.069763 0.96 83.085419 18.069 83.089668 0.34 97.101135 2.154 134.047409 0.175 137.059631 0.286 139.148026 2.153 148.063095 1.334 148.075607 0.158 149.070999 15.176 163.086685 10.444 165.065948 0.174 173.519882 0.291 173.525497 0.301 176.059158 0.153 191.041031 0.338 191.081589 49.861 208.061523 0.672 208.071472 0.344 208.108185 100.0 208.145065 0.711 208.15451 0.785 208.167038 0.27 374.243958 6.366 END IONS BEGIN IONS TITLE=CCMSLIB00010136661 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136661 SCANS=6937 41.038708 0.807 55.05423 16.691 57.069859 9.334 69.065575 0.322 69.069801 9.556 71.085564 0.585 81.069847 1.43 83.085449 36.237999 83.089668 0.682 97.101158 4.321 134.047409 0.351 137.05954 0.573 148.063095 2.675 148.075607 0.316 149.070999 30.437 163.086685 20.947001 165.065948 0.348 173.520035 0.584 173.52594 0.603 176.059158 0.306 191.041031 0.677 191.081604 100.0 208.108063 1.68 END IONS BEGIN IONS TITLE=CCMSLIB00010136662 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136662 SCANS=6938 57.069817 0.406 81.069748 0.386 83.085342 1.715 137.059647 0.216 139.148026 1.202 173.519714 0.264 191.081543 3.464 208.10817 100.0 208.14502 0.711 208.154556 0.785 208.166885 0.252 374.243927 6.366 END IONS BEGIN IONS TITLE=CCMSLIB00010136663 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136663 SCANS=6939 57.069717 0.865 81.06971 0.969 83.085281 4.299 97.101013 0.4 137.059708 0.277 139.148026 2.175 173.525055 0.296 191.081497 7.863 208.061523 0.679 208.071472 0.348 208.108185 100.0 208.145111 0.641 208.154465 0.721 208.167191 0.273 374.24411 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010136664 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136664 SCANS=6940 41.038708 0.807 55.054279 16.691 57.069904 9.334 69.065575 0.322 69.069855 9.556 71.085564 0.585 81.069931 1.43 83.085503 36.237999 83.089668 0.682 97.101204 4.321 134.047409 0.351 137.05954 0.573 148.06311 2.675 148.075607 0.316 149.07103 30.437 163.086685 20.947001 165.065948 0.348 173.52594 0.603 176.059158 0.306 191.041031 0.677 191.081589 100.0 208.108154 1.68 END IONS BEGIN IONS TITLE=CCMSLIB00010136665 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136665 SCANS=6941 57.069817 0.406 81.069748 0.386 83.085396 1.715 137.059647 0.216 139.148087 1.202 191.081543 3.464 208.108139 100.0 208.14502 0.711 208.154617 0.785 208.166885 0.252 374.243744 6.366 END IONS BEGIN IONS TITLE=CCMSLIB00010136666 PEPMASS=374.244 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=MCE-DRUG NAME=D-3263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1 INCHIAUX=ZGTYTFYRCIRWBL-HYVNUMGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136666 SCANS=6942 57.069813 0.865 81.069771 0.969 83.085396 4.299 97.101013 0.4 137.059708 0.277 139.148132 2.175 173.525696 0.286 191.081528 7.863 208.061523 0.679 208.071472 0.348 208.1082 100.0 208.145111 0.641 208.154572 0.721 208.167191 0.273 374.243927 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010136667 PEPMASS=377.212 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=MCE-DRUG NAME=desoximetasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 INCHIAUX=VWVSBHGCDBMOOT-IIEHVVJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136667 SCANS=6943 41.038631 1.418 43.017719 11.62 53.038616 1.224 55.017681 3.063 55.054039 29.858999 57.069695 5.856 65.038536 7.126 67.053955 18.775 69.033173 4.135 69.069672 8.269 75.022873 1.115 76.030632 1.591 77.038483 2.642 78.046341 7.763 79.041656 1.069 79.053993 11.883 81.069626 11.885 83.048889 11.419 83.08522 6.425 84.088638 2.602 87.022903 1.067 91.054092 20.007999 93.069618 18.724001 95.049011 7.218 95.085335 22.528 97.064674 5.269 98.015076 1.41 99.080429 3.542 101.059586 6.402 102.046341 18.273001 103.054123 4.949 104.062035 2.939 105.044647 1.676 105.062378 1.441 105.069679 23.062 107.049133 7.859 107.085335 23.164 109.064499 4.759 109.100998 33.341 111.022858 1.62 115.054192 7.839 115.075302 11.879 117.069817 6.398 119.085396 25.695 121.055168 1.836 121.064606 33.457001 121.101059 17.586 123.080742 1.923 123.117203 1.572 125.059685 4.266 126.04631 2.773 127.054138 3.456 128.061966 66.797997 129.069687 5.173 130.077881 1.559 131.049118 11.074 131.085434 16.091999 132.056915 14.963 133.101059 8.013 135.080368 11.036 135.116516 2.023 137.096115 7.202 139.054092 1.208 141.069733 5.023 142.077682 6.523 143.085495 24.421 145.064774 9.27 145.101105 11.076 146.072403 3.069 147.080399 87.921997 148.063171 1.328 149.070587 1.513 149.096252 4.72 149.709641 1.585 149.712814 3.857 149.716125 6.736 149.719009 3.288 150.046356 6.916 150.074661 2.3 151.076508 1.705 151.111786 2.772 152.061996 21.202999 153.069595 2.096 153.091064 3.722 155.049133 1.006 155.060226 2.432 155.085495 9.266 157.101273 6.277 158.072556 7.491 159.08046 20.242001 159.11673 1.895 161.096237 13.582 163.054214 4.082 163.075531 3.542 163.112183 2.547 164.090561 1.859 165.070114 2.105 165.09108 3.925 167.0858 2.106 167.106705 15.355 169.064865 3.538 169.101135 3.192 170.072647 3.202 171.063644 2.255 171.08049 100.0 171.097549 1.943 171.116013 2.117 173.096237 18.964001 173.523727 3.317 173.526749 2.321 174.046524 1.911 175.111618 2.191 176.062103 9.64 177.069901 2.616 178.077835 15.561 179.085693 5.131 179.10675 8.674 180.093521 2.671 181.065308 1.699 181.101044 3.27 182.073532 2.131 185.096283 18.07 187.075363 2.702 187.11174 3.355 189.091217 2.496 191.08342 6.08 192.086227 7.07 193.087082 7.789 193.103806 2.169 193.123093 2.163 194.090378 3.401 195.080322 4.614 195.116898 3.529 196.088867 4.408 197.095978 8.572 197.117126 8.143 197.133041 1.791 199.112045 2.07 204.093231 1.573 205.102203 2.822 206.109528 2.193 207.117249 3.901 208.088593 4.826 208.108246 7.639 209.096603 7.16 209.111267 13.335 210.104691 4.875 210.113663 14.725 211.113876 8.859 213.127808 2.568 217.101974 1.398 221.096497 1.636 221.134048 1.812 222.10434 5.496 223.111786 5.437 224.119843 2.499 225.127914 8.45 226.135559 2.323 231.081833 1.398 231.115326 1.541 233.096085 1.605 235.112167 4.856 236.158051 1.869 237.127472 13.685 239.143326 11.59 244.088501 1.36 245.096405 3.523 246.103973 1.795 247.112549 2.25 248.119705 1.549 249.126312 1.492 253.122238 2.717 255.116989 1.083 258.104126 3.374 259.111755 4.539 260.119568 2.401 261.127136 3.714 263.179657 3.702 265.158722 4.312 273.127777 5.797 274.135254 3.656 275.143097 1.136 277.158417 7.115 279.174713 13.289 281.190369 3.377 285.16449 2.663 288.15097 3.261 291.174866 4.528 293.18985 7.838 303.1745 32.412998 303.213684 2.073 321.184814 19.746 339.195251 94.896004 357.205688 31.243 377.211273 3.84 END IONS BEGIN IONS TITLE=CCMSLIB00010136668 PEPMASS=377.212 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=MCE-DRUG NAME=desoximetasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 INCHIAUX=VWVSBHGCDBMOOT-IIEHVVJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136668 SCANS=6944 41.038631 1.494 43.017719 12.245 55.017681 3.228 55.054016 31.465 57.069695 6.17 67.053932 19.784 69.033173 4.358 69.069649 8.714 77.038406 1.813 79.053932 12.523 81.069595 12.525 83.048866 12.033 83.08522 6.77 84.088638 2.742 91.053917 21.084 93.069595 19.731001 95.048798 4.908 95.08532 23.74 97.064674 5.553 99.080429 3.733 101.059586 6.746 103.053917 1.501 105.062378 1.519 105.069656 24.302 107.049133 2.387 107.085327 24.41 109.064499 5.015 109.100983 35.133999 115.05426 3.711 115.075302 12.518 117.069801 6.742 119.085335 27.077 121.055168 1.935 121.064598 35.257 121.101044 18.532 123.080742 2.026 123.117203 1.656 125.059685 4.496 128.061951 12.293 129.069595 5.451 130.077881 1.643 131.085434 16.958 132.056763 5.654 133.101059 8.444 135.080353 11.63 135.116516 2.132 137.096115 7.589 141.069672 5.293 142.077682 6.874 143.08551 25.735001 145.064774 9.768 145.101105 11.672 146.072403 3.234 147.080414 92.651001 149.070587 1.594 149.096313 4.974 149.716644 4.379 150.074661 2.424 151.076508 1.797 151.111786 2.921 153.069275 1.602 153.091064 3.922 155.08551 9.765 157.101273 6.615 158.072556 7.894 159.08049 21.33 159.11673 1.997 161.096268 14.313 163.075531 3.733 163.112183 2.684 164.090561 1.959 165.070312 2.218 165.09108 4.136 167.0858 2.219 167.106705 16.181 169.06485 2.514 169.101135 3.363 170.072662 3.374 171.063644 2.376 171.080521 81.625 171.097549 2.048 171.116013 2.231 173.096252 19.983999 173.523422 2.748 173.52681 2.446 175.111618 2.309 178.078339 1.553 179.085754 5.407 179.10675 9.141 180.093521 2.815 181.065445 1.79 181.101044 3.446 182.073532 2.245 185.096298 19.042 187.075363 2.847 187.11174 3.535 189.091217 2.63 191.08342 6.407 192.086227 7.45 193.087082 8.208 193.103806 2.286 193.123093 2.28 194.090378 3.584 195.080322 4.863 195.116898 3.719 196.088867 4.645 197.095978 9.033 197.117126 8.581 197.133041 1.887 199.112045 2.181 204.093231 1.658 205.102203 2.974 206.109528 2.311 207.117249 4.111 208.088593 5.086 208.108246 8.05 209.096619 7.545 209.111267 14.052 210.104691 5.137 210.113663 15.517 211.113876 9.336 213.127808 2.706 217.101974 1.474 221.096497 1.724 221.134048 1.91 222.10434 5.791 223.111816 5.729 224.119843 2.634 225.127914 8.904 226.135559 2.448 231.082703 1.473 231.115326 1.624 233.096024 1.691 235.112167 5.118 236.158051 1.969 237.127487 14.422 239.143326 12.214 246.103882 1.892 247.112717 2.371 248.119675 1.632 249.126312 1.573 253.122238 2.864 259.111511 1.815 261.126953 3.914 263.179657 3.901 265.158752 4.544 273.12796 4.101 277.158417 7.497 279.174713 14.004 281.190369 3.559 285.16449 2.806 291.174866 4.771 293.18985 8.259 303.174622 31.632 303.213684 2.185 321.184814 20.808001 339.195251 100.0 357.205688 32.923 377.211273 4.047 END IONS BEGIN IONS TITLE=CCMSLIB00010136669 PEPMASS=377.212 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=MCE-DRUG NAME=desoximetasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 INCHIAUX=VWVSBHGCDBMOOT-IIEHVVJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136669 SCANS=6945 41.038631 1.612 43.017719 13.216 55.017681 3.484 55.054016 33.960999 57.069695 6.66 67.053932 21.354 69.033173 4.703 69.069603 9.405 77.038406 1.957 79.053932 13.516 81.069557 13.518 83.04882 12.987 83.08522 7.307 84.088638 2.959 91.053917 22.756001 93.069565 21.296 95.048798 5.297 95.085251 25.622999 97.064445 4.482 101.059341 3.576 103.053917 1.62 105.062378 1.639 105.069656 26.23 107.049133 2.576 107.085281 26.346001 109.064499 5.412 109.100929 37.921001 115.05426 4.005 117.069801 7.277 119.085312 29.225 121.055168 2.088 121.06459 38.053001 121.100929 20.002001 123.080742 2.187 123.117203 1.788 125.059509 4.852 128.061951 13.268 129.069595 5.884 130.077881 1.773 131.085403 18.302999 132.056763 6.102 133.101059 9.114 135.080307 12.552 137.096146 1.662 141.069672 5.713 142.077682 7.419 143.085449 27.775999 145.064774 10.543 145.101074 12.598 146.072403 3.491 147.080399 100.0 149.070587 1.72 149.096527 2.875 150.074661 2.616 151.076508 1.94 153.069275 1.729 155.08551 10.539 157.101212 7.139 158.072556 8.52 159.080475 23.021999 159.11673 2.156 161.096283 15.448 164.090561 2.114 165.070312 2.394 167.0858 2.395 169.06485 2.714 169.101135 3.63 170.072662 3.641 171.063721 1.689 171.080521 65.360001 171.097549 2.21 171.116013 2.408 173.096283 20.444 173.523422 2.966 178.078339 1.676 179.085754 5.835 180.093521 3.038 181.065445 1.933 181.101044 3.719 182.073532 2.423 185.09639 13.953 187.111237 2.618 189.090927 1.859 191.08342 6.915 192.086227 8.041 193.087082 8.859 193.103806 2.467 194.090378 3.868 195.080322 5.248 195.116898 4.014 196.088867 5.014 197.096313 9.749 197.133041 2.037 199.112045 2.354 204.093231 1.789 205.102203 3.21 206.109528 2.495 207.117249 4.437 208.088593 5.489 209.096619 8.143 210.104691 5.544 211.112183 5.265 217.101974 1.591 221.096497 1.861 221.134048 2.061 222.10434 6.25 223.112152 4.831 224.119843 2.842 225.128159 6.009 226.135559 2.642 231.082703 1.59 231.115326 1.752 233.096024 1.825 235.112289 5.425 236.158051 2.126 237.127716 6.124 239.143784 2.721 246.103882 2.042 247.112717 2.559 248.119675 1.761 249.126312 1.697 259.111511 1.959 265.159698 1.93 273.12796 4.426 END IONS BEGIN IONS TITLE=CCMSLIB00010136670 PEPMASS=377.212 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=MCE-DRUG NAME=desoximetasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 INCHIAUX=VWVSBHGCDBMOOT-IIEHVVJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136670 SCANS=6946 95.085327 4.341 97.064735 3.655 99.080315 3.733 101.059525 3.596 107.085342 4.712 109.101089 5.219 115.075241 9.838 119.085457 2.305 121.101112 4.708 125.059563 2.301 133.101105 3.036 135.116516 2.132 137.096115 5.092 145.101364 2.353 147.080353 49.848999 149.095901 2.551 151.112045 2.365 159.080322 3.241 161.096161 10.613 163.075653 2.397 163.112091 2.207 165.090836 2.639 167.106552 9.446 171.080429 57.182999 173.096069 16.235001 173.52681 2.446 179.106659 8.81 185.096085 9.74 187.075043 2.67 187.111816 2.405 189.091599 2.375 193.123093 2.28 197.095306 4.492 197.116989 8.581 208.1082 7.878 209.111237 14.052 210.113693 15.463 211.11467 8.788 223.111633 3.558 225.127747 6.282 235.112091 5.118 237.127258 10.675 239.143143 9.896 261.127106 3.914 263.179596 3.633 277.158234 7.497 279.174561 14.004 281.191315 2.143 291.174377 3.967 293.189819 8.098 303.17453 31.632 303.213684 2.185 321.184723 20.808001 339.19516 100.0 357.205505 32.923 377.211273 4.047 END IONS BEGIN IONS TITLE=CCMSLIB00010136671 PEPMASS=377.212 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=MCE-DRUG NAME=desoximetasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 INCHIAUX=VWVSBHGCDBMOOT-IIEHVVJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136671 SCANS=6947 69.069756 4.259 81.069702 4.927 83.04911 2.878 93.069824 3.408 95.085533 9.728 97.064796 6.803 99.080551 4.375 101.059731 8.265 107.085442 10.368 109.101097 14.998 115.075348 15.336 119.085419 4.512 121.064682 4.952 121.101227 12.729 125.059998 4.023 131.085602 2.91 133.101044 4.519 135.08046 6.699 137.0961 9.298 143.086166 2.995 145.101013 3.995 147.08049 89.365997 149.09642 6.094 149.716644 5.364 151.111588 3.578 153.091064 4.805 157.10141 3.144 159.080597 8.162 161.096344 17.431 163.075455 4.573 163.112259 3.288 165.091232 5.067 167.106796 19.823 171.063583 2.911 171.080582 100.0 173.096359 24.482 175.111618 2.829 179.106842 11.198 185.096359 23.329 187.075668 3.488 187.11203 4.331 189.09108 3.222 197.095963 10.086 197.11731 8.257 208.108292 9.862 209.111298 16.507 210.113647 19.01 211.114014 11.437 213.127808 3.315 223.111664 7.019 225.127869 10.909 235.112122 5.163 237.127579 17.667999 239.143372 14.963 253.122238 3.508 261.126801 4.149 263.179688 4.779 265.158386 5.567 277.15863 9.056 279.174866 17.009001 281.189819 4.36 285.16449 3.438 291.175262 5.845 293.18988 10.118 303.174713 32.213001 321.184967 19.030001 339.195404 86.184998 357.206177 13.828 END IONS BEGIN IONS TITLE=CCMSLIB00010136672 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136672 SCANS=6948 42.03389 0.741 43.029133 1.143 44.519512 0.201 45.237782 0.38 51.022953 0.261 53.00222 0.336 53.038589 0.174 55.029099 0.761 57.013485 3.407 57.044739 3.763 59.029129 0.352 62.015064 0.266 63.022892 3.212 65.038521 2.485 67.02903 0.256 74.015045 0.278 75.022896 6.673 77.038521 0.571 78.033775 0.365 80.049393 0.405 81.013428 1.634 82.039955 0.282 83.029106 4.76 83.04776 0.277 86.015076 0.168 87.022858 1.763 88.018112 0.416 88.030716 0.232 89.038506 4.447 90.033813 0.402 90.046303 0.174 91.054161 0.627 92.049438 3.703 93.057236 1.162 95.029114 1.352 95.049095 1.832 96.036934 0.728 96.044357 0.384 97.044785 0.756 100.018074 0.515 102.046341 0.209 103.054153 0.431 104.049423 1.813 105.044685 0.299 106.021286 0.326 107.029099 10.861 108.024292 0.395 108.036903 0.561 109.044769 10.515 110.040016 3.512 110.059982 0.17 111.047844 0.36 113.038895 4.509 114.033783 8.022 114.04628 0.229 115.054169 2.003 116.049431 0.691 116.061928 0.261 117.057266 2.374 118.065117 0.332 122.040047 5.531 123.035255 2.161 124.055695 5.374 126.046341 0.364 127.054153 0.731 128.049423 0.295 128.062012 5.073 129.057312 0.169 129.069855 1.873 130.039948 0.252 130.065155 1.903 131.060349 5.561 132.024384 0.57 132.044418 0.7 132.056961 0.243 132.080902 1.006 133.032166 1.425 133.044754 0.466 134.023575 0.741 134.040009 15.752 134.060028 0.649 135.047836 2.015 136.043076 0.212 136.05574 5.052 137.038437 0.333 137.051025 1.635 138.046371 0.624 139.054153 25.393999 139.056686 0.247 140.036804 0.267 140.049408 7.807 140.061981 2.381 141.044678 4.374 141.057236 0.607 142.052612 0.228 142.065033 2.05 143.072922 5.749 145.064758 0.946 146.060486 0.403 148.030472 0.27 148.039307 1.023 148.05574 0.347 149.050934 0.41 149.701233 0.251 149.705719 0.667 149.708557 0.622 149.711792 0.215 149.714523 0.967 149.716904 0.838 149.718323 0.342 149.719498 0.648 149.723282 0.693 149.727737 0.33 149.730423 0.272 149.740509 0.163 149.747803 0.167 150.058777 0.671 151.042725 0.259 151.066635 4.172 152.050583 1.818 154.065079 8.302 155.060318 0.602 155.072891 2.274 156.080765 4.571 157.064758 0.206 157.088394 0.205 158.04747 0.199 158.060043 0.837 158.071213 0.367 158.096436 17.635 159.055237 4.283 160.039688 2.317 160.043106 4.533 161.050995 4.537 162.046097 0.234 164.049515 0.51 165.057373 0.422 166.06517 37.216 166.072327 0.258 167.047836 0.623 167.068665 0.188 167.072983 25.5 168.055725 0.88 168.080933 1.952 169.051224 1.622 171.035309 0.615 173.517532 0.375 173.520416 0.483 173.52243 0.558 173.525375 1.423 173.530426 0.486 177.069809 0.418 178.06575 0.342 178.068314 0.727 178.077652 100.0 178.08667 0.595 179.061005 0.494 182.060211 4.049 183.068039 8.004 183.09166 0.21 184.075851 74.272003 184.085403 0.465 186.066376 0.162 186.091827 0.802 188.041992 0.382 188.047089 0.4 188.061966 43.647999 188.071762 0.328 194.061432 0.361 202.086609 5.165 204.057129 0.985 206.072739 3.888 212.070938 1.355 214.078018 3.394 221.071381 0.357 230.082565 0.353 232.087418 0.61 240.093445 0.444 242.110138 0.44 345.15094 0.698 353.121582 0.362 363.161377 0.43 371.131927 1.546 389.141907 1.985 407.152008 19.607 END IONS BEGIN IONS TITLE=CCMSLIB00010136673 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136673 SCANS=6949 45.237782 0.903 55.029114 0.826 57.044731 3.997 92.049461 7.777 104.049538 1.199 109.044807 1.606 110.039955 2.357 117.057465 0.923 122.040062 3.883 124.05574 2.653 129.069946 1.608 130.065247 3.814 131.060455 3.086 132.044479 1.665 132.080902 2.392 134.023575 1.763 134.040115 4.09 136.055847 5.204 137.051147 1.885 141.044769 1.163 143.073135 2.777 146.060486 0.959 148.039307 2.432 149.719162 1.263 151.066681 6.022 156.080887 6.619 158.060043 1.176 158.096588 20.096001 159.05513 2.023 160.039688 5.509 161.051193 5.889 166.065338 38.484001 167.073105 10.334 168.056015 1.063 168.081085 4.541 169.051865 0.869 173.517532 0.893 173.520416 1.149 173.52301 1.068 173.530426 1.155 178.077789 100.0 183.06813 5.275 184.076035 64.802002 186.091965 1.908 188.041992 0.908 188.047089 0.95 188.06218 50.130001 194.061432 0.858 202.086609 12.279 204.057129 2.343 206.072739 9.243 212.070938 3.221 214.078018 8.071 221.071381 0.849 230.082565 0.839 232.087418 1.451 240.093445 1.055 242.110138 1.046 345.15094 1.659 353.121582 0.86 363.161377 1.023 371.131927 3.676 389.141907 4.718 407.152008 46.618 END IONS BEGIN IONS TITLE=CCMSLIB00010136674 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136674 SCANS=6950 55.029114 1.169 57.044743 5.662 92.049477 11.015 104.049538 1.699 109.044807 2.275 110.039955 3.339 117.057465 1.308 122.040009 5.5 124.05574 3.757 129.069946 2.277 130.065247 5.403 131.060455 4.372 132.044479 2.358 132.080811 3.388 134.023575 2.497 134.040115 5.793 136.055847 7.372 137.051147 2.67 141.044769 1.647 143.073135 3.933 148.039307 3.444 151.066696 8.53 156.080826 9.375 158.060043 1.666 158.096558 14.506 159.05513 2.865 160.039688 7.803 161.051086 8.341 166.065277 54.509998 167.07309 14.638 168.056015 1.505 168.0811 3.961 169.051865 1.231 173.52301 1.513 173.531219 1.228 178.077682 100.0 183.06813 7.472 184.075928 90.805 186.092056 2.232 188.041992 1.286 188.062057 60.816002 202.086487 8.019 204.0569 2.846 206.072525 10.51 212.070297 1.78 214.077866 10.599 221.071381 1.202 232.086273 1.154 240.093445 1.494 END IONS BEGIN IONS TITLE=CCMSLIB00010136675 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136675 SCANS=6951 45.237782 1.937 149.719162 2.709 158.096741 2.355 173.520416 2.464 178.077744 68.955002 184.076126 6.305 188.062073 2.079 202.086639 3.056 363.161377 2.194 389.141327 10.121 407.151947 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136676 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136676 SCANS=6952 57.044685 1.075 92.049438 4.475 122.04023 1.136 130.065262 2.177 132.0811 1.115 146.060486 0.959 151.06662 2.399 156.081146 1.684 158.096588 20.096001 160.039688 2.614 161.051575 1.653 166.06543 20.023001 167.07312 1.855 168.081085 4.541 173.517532 0.893 173.529831 1.155 178.077866 100.0 184.076141 64.802002 186.091888 1.908 188.047089 0.95 188.062286 50.130001 194.061432 0.858 202.086655 12.279 204.057312 2.343 206.072906 9.243 212.071198 3.221 214.078156 8.071 230.082565 0.839 232.088058 1.451 242.110138 1.046 345.15094 1.659 353.121582 0.86 371.131927 3.676 389.142609 3.974 407.154572 0.952 END IONS BEGIN IONS TITLE=CCMSLIB00010136677 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136677 SCANS=6953 55.029114 1.169 57.044743 5.662 92.049477 11.015 104.049538 1.699 109.044807 2.275 110.039955 3.339 117.057465 1.308 122.040009 5.5 124.05574 3.757 129.069946 2.277 130.065247 5.403 131.060455 4.372 132.044479 2.358 132.080811 3.388 134.023575 2.497 134.040115 5.793 136.055847 7.372 137.051147 2.67 141.044769 1.647 143.073135 3.933 148.039307 3.444 151.066696 8.53 156.080826 9.375 158.060043 1.666 158.096558 14.506 159.05513 2.865 160.039688 7.803 161.051086 8.341 166.065277 54.509998 167.07309 14.638 168.056015 1.505 168.0811 3.961 169.051865 1.231 173.52301 1.513 178.077682 100.0 183.06813 7.472 184.075928 90.805 186.092056 2.232 188.041992 1.286 188.062073 60.816002 202.086487 8.019 204.0569 2.846 206.072586 10.51 212.070297 1.78 214.077866 10.599 221.071381 1.202 232.086273 1.154 240.093445 1.494 END IONS BEGIN IONS TITLE=CCMSLIB00010136678 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136678 SCANS=6954 45.237782 1.937 158.096741 2.355 178.077744 68.955002 184.076126 6.305 188.062073 2.079 202.086639 3.056 363.161377 2.194 389.141327 10.121 407.151947 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136679 PEPMASS=407.151 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=MCE-DRUG NAME=MK-0557 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1O[C@]2(CC[C@@H](C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2cnccc12 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22+ INCHIAUX=RMYZIRFUCOMQRH-XLOAEROZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136679 SCANS=6955 57.044685 1.075 92.049438 4.475 122.04023 1.136 130.065262 2.177 132.0811 1.115 146.060486 0.959 151.06662 2.399 156.081146 1.684 158.096603 20.096001 160.039688 2.614 161.051575 1.653 166.065475 20.023001 167.07312 1.855 168.081085 4.541 173.517532 0.893 178.077881 100.0 184.076157 64.802002 186.091888 1.908 188.047089 0.95 188.062302 50.130001 194.061432 0.858 202.08667 12.279 204.057312 2.343 206.072937 9.243 212.071198 3.221 214.078156 8.071 230.082565 0.839 232.088058 1.451 242.110138 1.046 345.15094 1.659 353.121582 0.86 371.131927 3.676 389.142609 3.974 407.154572 0.952 END IONS BEGIN IONS TITLE=CCMSLIB00010136680 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pradigastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ncc(Nc4ccc(C(F)(F)F)nc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17- INCHIAUX=GXALXAKNHIROPE-QAQDUYKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136680 SCANS=6956 41.038628 1.656 43.017673 1.661 50.688896 0.848 51.022961 2.991 53.038448 2.418 55.054176 18.250999 63.022915 0.934 65.038513 1.633 67.054039 17.275999 69.069534 1.318 74.014999 0.525 76.030701 0.539 77.038521 2.209 78.046349 0.795 79.053871 21.662001 80.061943 0.843 81.069466 100.0 81.07502 3.196 81.077866 2.139 81.080864 1.06 83.048721 1.249 87.022934 0.529 89.038528 0.965 91.054146 4.762 92.05751 1.522 93.069618 4.508 95.049026 4.081 95.085304 46.203999 95.088158 0.695 96.052422 0.513 96.088623 0.933 98.015045 0.541 99.08004 4.349 101.05896 0.795 102.046318 0.707 103.049721 0.398 103.054169 1.433 104.049416 0.982 104.057533 0.678 104.061996 0.826 105.044693 0.429 105.065399 0.385 105.069702 12.654 106.073219 0.667 107.049088 1.644 107.085037 2.758 108.052483 0.509 108.088707 0.99 109.100754 3.665 110.10421 1.765 111.02282 0.412 115.054199 3.249 116.057549 0.848 117.069862 2.946 118.073135 0.823 119.085411 3.175 120.088676 1.566 121.064461 2.839 121.100777 1.855 122.067635 1.26 122.104225 1.121 123.079887 1.481 126.046379 0.741 127.049713 0.768 127.05423 0.601 128.062042 1.671 129.065323 0.511 129.069839 0.503 131.049103 2.666 131.085037 1.536 132.052444 1.531 132.0569 3.656 132.088501 0.815 133.060257 1.999 135.07991 1.451 139.054123 0.424 141.025864 1.017 143.072937 3.025 143.084976 1.761 144.08075 5.959 145.064758 1.878 145.10144 0.921 146.021179 0.866 146.059982 0.551 146.068115 1.056 146.104446 1.166 147.029022 2.368 147.080322 17.799999 148.083694 12.206 149.070923 0.424 149.710983 0.374 149.713409 0.544 149.715073 2.157 150.046371 1.637 151.049744 1.313 151.054016 0.686 152.057541 0.584 152.062012 4.997 153.065353 4.654 153.069611 0.911 154.065063 11.822 154.07309 0.646 155.060287 1.021 155.07283 10.691 156.08078 0.587 159.079926 1.819 160.083649 1.136 161.095566 1.455 162.099152 1.261 164.031784 3.214 166.065536 0.39 167.072922 0.759 170.083893 0.961 171.080109 5.012 172.075806 0.373 172.083557 4.563 173.032272 1.451 173.051071 0.506 173.095459 1.588 173.521408 0.583 173.52356 1.491 173.526489 0.644 173.528534 1.439 174.099045 1.614 185.095718 1.192 186.066071 0.534 186.099457 1.493 191.041458 0.686 193.057281 1.747 197.094681 0.97 198.046188 2.733 198.099213 1.251 218.052612 2.827 219.091751 0.523 223.108444 0.798 224.114578 0.85 226.131287 0.974 238.130875 1.244 246.102737 1.313 247.110489 0.428 249.082153 0.505 256.086731 0.43 269.088806 0.477 276.093628 0.445 278.162476 0.84 280.176971 1.286 294.194031 0.922 295.092285 0.39 296.099609 5.134 304.177551 3.485 316.105652 37.514999 322.188354 3.07 328.105743 3.419 339.195557 1.404 340.198853 12.981 358.208954 7.922 378.215424 1.397 456.189301 41.380001 END IONS BEGIN IONS TITLE=CCMSLIB00010136681 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pradigastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ncc(Nc4ccc(C(F)(F)F)nc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17- INCHIAUX=GXALXAKNHIROPE-QAQDUYKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136681 SCANS=6957 43.017673 1.661 50.688896 0.848 53.038342 2.418 55.053951 4.385 65.038322 1.085 67.053841 11.756 69.069534 1.318 79.053818 21.662001 81.069466 100.0 81.07502 3.196 81.077866 2.139 81.080864 1.06 83.048721 1.249 91.05381 1.596 93.069496 4.508 95.048645 1.936 95.085091 32.653999 96.088623 0.933 99.08004 4.349 101.05896 0.795 105.069427 5.859 107.085037 2.758 108.088707 0.99 109.100754 3.665 110.10421 1.765 119.085083 1.781 120.088318 1.139 121.064461 2.839 121.100777 1.855 122.067635 1.26 122.104225 1.121 123.079887 1.481 128.062088 0.876 131.085037 1.536 132.088501 0.815 135.07991 1.451 143.084976 1.761 145.10144 0.921 146.10437 0.818 147.080002 9.05 148.08345 5.498 155.072311 1.235 159.079926 1.819 160.083649 1.136 161.095566 1.455 162.099152 1.261 171.080109 5.012 172.083557 4.563 173.095459 1.588 173.523849 1.491 173.528534 1.439 174.099045 1.614 185.095718 1.192 186.099457 1.493 197.094681 0.97 198.099213 1.251 223.108444 0.798 224.114578 0.85 226.131287 0.974 238.130875 1.244 278.162476 0.84 280.176971 1.286 294.194031 0.922 296.099579 5.134 304.177551 3.485 316.105774 37.02 322.188354 3.07 328.105743 3.419 339.195557 1.404 340.198853 12.981 358.208954 7.922 378.215424 1.397 456.189301 41.380001 END IONS BEGIN IONS TITLE=CCMSLIB00010136682 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pradigastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ncc(Nc4ccc(C(F)(F)F)nc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17- INCHIAUX=GXALXAKNHIROPE-QAQDUYKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136682 SCANS=6958 43.017673 1.661 53.038342 2.418 55.053951 4.385 65.038322 1.085 67.053841 11.756 69.069534 1.318 79.053818 21.662001 81.069466 100.0 81.07502 3.196 81.077866 2.139 81.080864 1.06 83.048721 1.249 91.05381 1.596 93.069496 4.508 95.048645 1.936 95.085091 32.653999 96.088623 0.933 99.08004 4.349 101.05896 0.795 105.069427 5.859 107.085037 2.758 108.088707 0.99 109.100754 3.665 110.10421 1.765 119.085083 1.781 120.088318 1.139 121.064461 2.839 121.100777 1.855 122.067635 1.26 122.104225 1.121 123.079887 1.481 128.062088 0.876 131.085037 1.536 132.088501 0.815 135.07991 1.451 143.084976 1.761 145.10144 0.921 146.10437 0.818 147.080032 9.05 148.083405 5.498 155.072311 1.235 159.079926 1.819 160.083649 1.136 161.095566 1.455 162.099152 1.261 171.080078 5.012 172.083527 4.563 173.095459 1.588 173.523849 1.491 173.528534 1.439 174.099304 1.614 185.095718 1.192 186.099457 1.493 197.094681 0.97 198.099213 1.251 223.108444 0.798 224.114578 0.85 226.131287 0.974 238.130875 1.244 296.099579 5.134 316.105774 37.02 328.105743 3.419 END IONS BEGIN IONS TITLE=CCMSLIB00010136683 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pradigastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ncc(Nc4ccc(C(F)(F)F)nc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17- INCHIAUX=GXALXAKNHIROPE-QAQDUYKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136683 SCANS=6959 50.688896 2.049 147.079941 7.302 148.083572 4.474 171.080139 7.549 172.083603 6.782 174.098618 2.396 238.130875 1.79 278.162476 2.03 280.176971 3.109 294.194031 2.227 304.177551 8.423 322.188354 7.419 339.195557 3.392 340.198853 31.370001 358.208954 19.146 378.215424 3.376 456.189301 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136684 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pradigastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ncc(Nc4ccc(C(F)(F)F)nc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17- INCHIAUX=GXALXAKNHIROPE-QAQDUYKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136684 SCANS=6960 43.017685 1.257 53.038353 2.08 55.053955 4.311 65.03817 1.095 67.053833 11.861 69.069534 1.164 79.053825 20.855 81.069466 100.0 81.07502 3.224 81.077827 2.052 81.080864 1.07 83.048798 1.226 91.053818 1.593 93.069504 4.062 95.048683 1.953 95.085091 32.945 96.088966 0.827 99.080063 3.673 101.05896 0.802 105.069397 5.912 107.085014 2.782 108.088707 0.999 109.100754 3.415 110.104263 1.572 119.085182 1.797 120.088318 1.149 121.064423 2.864 121.100784 1.846 122.067574 1.272 122.104263 1.131 123.079956 1.417 128.062057 0.884 131.085068 1.426 132.088501 0.822 135.079849 1.463 143.085129 1.776 146.10437 0.825 147.080124 7.896 148.083389 5.547 155.072418 1.028 159.080048 1.835 160.083786 1.147 161.095795 1.056 171.0802 5.024 172.083527 4.604 173.095474 1.602 173.523849 1.505 174.099304 1.628 185.095322 1.203 186.099182 0.967 197.094772 0.979 198.099243 0.884 223.108444 0.805 224.114136 0.857 238.131836 0.925 296.099487 5.18 316.105804 37.351002 328.105896 3.45 END IONS BEGIN IONS TITLE=CCMSLIB00010136685 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=difluprednate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=WYQPLTPSGFELIB-JTQPXKBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136685 SCANS=6961 43.017834 52.863998 61.028156 8.627 71.048912 8.941 79.020996 8.767 79.054214 5.56 91.054077 13.917 93.069672 8.111 95.048775 7.185 101.023094 63.316002 105.069794 11.172 107.085281 6.172 115.053787 5.202 117.069839 10.954 119.085495 9.31 121.064651 69.008003 131.085342 5.574 133.064972 6.554 135.08046 20.197001 137.059479 4.81 139.054825 5.373 141.069641 5.0 143.084717 5.626 145.064728 17.240999 147.08046 20.76 149.714569 12.832 149.717453 12.716 159.080338 18.927 161.075745 5.885 163.075668 8.012 165.070953 14.396 169.065048 7.109 171.080475 26.871 173.521378 4.974 173.523605 10.386 173.526306 10.004 179.086823 8.974 183.080597 5.606 185.059891 5.486 189.070984 10.066 191.085495 2.684 193.100922 3.187 195.080582 3.284 202.077835 12.871 203.085632 29.273001 207.081696 9.251 209.096039 9.633 215.085709 4.792 216.093994 3.167 217.101303 12.694 218.109222 17.99 221.096863 10.077 226.077667 4.155 227.085739 14.664 228.093506 10.198 229.101181 5.172 231.080627 29.995001 232.088135 3.206 233.096664 5.858 233.132721 18.525999 234.104919 4.902 235.112274 9.512 241.101257 6.818 242.10907 7.482 243.116943 9.04 244.088562 3.359 245.096298 18.253 246.10405 33.088001 247.112106 6.442 248.119965 5.982 249.091187 8.544 255.080582 2.513 257.13269 10.976 259.112061 19.027 260.119781 14.171 261.127472 100.0 263.143463 21.139 264.114685 12.969 269.096222 2.985 270.104614 5.359 275.143707 37.846001 277.12265 6.17 279.138489 89.796997 281.15799 5.065 283.150208 14.699 285.128296 20.195 288.114929 8.808 290.131653 5.598 293.117126 2.783 293.154327 19.291 299.144379 5.195 303.13855 84.383003 321.14917 37.622002 323.144867 20.046 339.160736 10.565 341.155365 8.928 359.167267 6.327 363.160583 11.254 381.170502 11.069 401.179077 5.633 END IONS BEGIN IONS TITLE=CCMSLIB00010136686 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=difluprednate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=WYQPLTPSGFELIB-JTQPXKBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136686 SCANS=6962 43.01778 62.647999 61.028156 10.224 71.048912 10.595 79.020996 10.39 79.054214 6.589 91.054047 16.492001 93.069672 9.612 95.048775 8.514 101.023094 75.035004 105.069756 13.24 107.085281 7.315 115.053787 6.164 117.069839 12.982 119.085495 11.033 121.064659 81.778999 131.085342 6.605 133.064972 7.767 135.08046 23.934999 137.059479 5.7 139.054825 6.367 141.069641 5.926 143.084717 6.667 145.064728 20.431 147.08046 24.601999 159.080338 22.43 161.075745 6.975 163.075668 9.495 165.070953 17.059999 169.065048 8.425 171.080475 31.844 173.526871 11.855 179.086823 10.635 183.080597 6.643 185.059891 6.501 189.071274 11.929 203.085907 5.671 207.081696 10.963 209.096039 11.416 218.10965 5.992 221.097031 11.941 231.080444 8.605 233.096664 6.943 233.132965 9.658 234.104919 5.809 235.112274 11.272 243.116791 8.622 245.096603 20.143999 246.104126 27.014999 247.112228 7.634 248.119965 7.09 259.112152 22.548 260.120026 16.792999 261.127899 62.436001 263.143463 25.051001 264.115326 6.828 270.105011 6.351 275.143799 44.849998 277.12265 7.311 279.138947 93.637001 281.15799 6.003 283.150208 17.419001 285.12854 23.933001 290.131653 6.634 293.154327 22.861 299.144379 6.157 303.138855 100.0 321.149445 44.584999 323.144867 23.756001 339.160736 12.52 341.155365 10.581 359.167267 7.497 363.160583 13.336 381.170502 13.117 401.179077 6.676 END IONS BEGIN IONS TITLE=CCMSLIB00010136687 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=difluprednate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=WYQPLTPSGFELIB-JTQPXKBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136687 SCANS=6963 43.017784 76.606003 79.020996 9.757 79.054214 8.058 91.054047 20.167 93.069672 11.754 95.048775 10.411 101.0233 10.551 105.069756 16.188999 107.085281 8.944 115.053787 7.538 117.069839 15.874 119.085495 13.491 121.064667 100.0 131.085342 8.077 133.064972 9.498 135.080429 29.267 137.059479 6.97 139.054825 7.786 141.069641 7.246 143.084717 8.153 145.064728 24.983999 147.080414 30.084 159.080338 27.427999 161.075745 8.529 165.070953 20.861 169.065125 10.302 171.080475 38.938999 173.526672 14.497 179.086823 13.005 183.080597 8.123 185.059891 7.95 189.071167 13.289 203.085907 6.934 209.096039 13.959 218.10965 7.327 221.097031 14.602 231.080444 10.522 233.096664 8.489 233.132965 11.81 234.104919 7.103 235.112274 13.784 243.116791 10.543 245.096603 24.632 246.104126 33.033001 247.112228 9.335 248.119965 8.669 259.112335 9.423 260.119934 20.535 261.127808 27.194 263.144409 8.763 264.115326 8.349 270.105011 7.766 275.143494 11.005 279.13974 8.879 END IONS BEGIN IONS TITLE=CCMSLIB00010136688 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=difluprednate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=WYQPLTPSGFELIB-JTQPXKBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136688 SCANS=6964 43.017765 14.762 61.028156 7.596 71.048843 7.023 79.021095 6.287 101.023064 62.558998 121.064629 18.657 135.080597 9.344 147.080475 7.505 163.075668 9.495 171.080551 6.991 173.527069 11.766 189.071411 8.278 207.081818 6.384 259.112183 22.548 261.127808 53.703999 263.143127 17.275 275.143585 30.736 277.122681 7.311 279.139008 90.022003 283.150299 13.723 285.128296 23.933001 293.154144 16.872999 299.143524 6.157 303.138885 100.0 321.149323 44.584999 323.144775 16.556999 339.160278 8.847 341.154419 10.581 359.167267 7.497 363.159882 13.336 381.170502 13.117 401.179077 6.676 END IONS BEGIN IONS TITLE=CCMSLIB00010136689 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=difluprednate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=WYQPLTPSGFELIB-JTQPXKBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136689 SCANS=6965 43.017788 27.514999 61.028156 10.918 71.048958 11.315 79.020935 11.096 101.023102 80.133003 121.064644 28.804001 135.080414 11.348 147.080536 15.413 169.064972 8.463 171.080383 10.341 189.071259 12.74 207.081635 11.708 259.112 18.455999 260.120239 7.193 261.127991 66.678001 263.143402 26.753 275.143982 47.897999 277.12262 6.57 279.138824 100.0 281.15799 6.411 283.150116 18.603001 285.128815 21.959 290.131653 7.085 293.15448 24.415001 299.145233 6.456 303.138824 88.035004 321.149567 37.445999 323.144928 25.370001 339.161041 13.371 341.156586 8.838 363.16217 6.353 END IONS BEGIN IONS TITLE=CCMSLIB00010136690 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136690 SCANS=6966 68.049187 38.013 84.044113 16.642 86.059845 100.0 100.075455 53.039001 149.717072 20.209999 173.515778 40.967999 173.518112 57.973 173.525146 18.201 173.535065 28.16 208.075912 31.965 236.070679 15.136 334.145111 51.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010136691 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136691 SCANS=6967 68.049187 38.013 84.044113 16.642 86.059845 100.0 100.075455 53.039001 149.717484 13.719 173.515747 40.967999 173.534866 26.448999 208.075912 31.965 236.070679 15.136 334.145111 51.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010136692 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136692 SCANS=6968 173.515808 66.510002 173.518936 100.0 173.534744 48.575001 END IONS BEGIN IONS TITLE=CCMSLIB00010136693 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136693 SCANS=6969 149.716797 42.751999 173.51709 100.0 173.525146 38.500999 173.535919 36.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010136694 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136694 SCANS=6970 68.049187 38.013 84.044113 16.642 86.059845 100.0 100.075455 53.039001 149.717484 13.719 208.075912 31.965 236.070679 15.136 334.145111 51.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010136695 PEPMASS=1270.45 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=MCE-DRUG NAME=Micafungin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 INCHI=InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 INCHIAUX=PIEUQSKUWLMALL-YABMTYFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136695 SCANS=6971 149.716797 42.751999 173.51709 100.0 173.535919 36.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010136706 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136706 SCANS=6982 40.030846 0.063 41.026112 0.17 41.038662 0.262 42.033913 0.824 43.017902 0.403 46.995037 0.079 50.015202 0.318 51.02301 12.746 52.018284 0.142 53.002266 1.13 53.038651 4.961 54.033901 0.625 54.04652 0.038 55.017918 0.186 55.054241 0.433 56.04948 0.173 62.989853 0.201 63.022987 0.431 64.030792 0.124 65.038612 8.645 65.040665 0.091 66.033882 0.221 66.04644 3.054 67.041687 3.239 67.054214 0.428 68.013145 0.097 68.049477 0.278 69.033577 0.034 69.069824 0.163 77.038612 20.01 77.040794 0.261 78.033875 1.318 78.046455 0.507 79.021034 0.106 79.041725 0.097 79.051567 0.051 79.054245 13.25 79.056442 0.194 79.059235 0.12 79.062035 0.081 80.049492 8.335 80.05162 0.145 81.03347 0.206 81.057289 4.501 81.059525 0.069 82.065102 0.466 83.049164 0.093 89.038651 0.217 91.041718 1.19 91.05426 0.308 92.04953 0.134 93.0336 0.049 93.057312 0.436 93.487137 0.168 93.991196 0.09 94.041382 0.052 94.065163 4.434 95.049187 19.768 95.052338 0.183 95.055389 0.116 95.059601 0.082 95.072906 0.541 96.044426 1.323 96.080803 2.355 97.064774 0.441 100.000847 0.107 100.009941 0.081 100.999252 0.277 101.005394 0.121 101.499153 0.059 101.502968 0.416 101.996979 0.129 102.003319 0.206 102.501251 0.214 102.99675 0.134 104.049561 0.374 105.0448 2.607 105.057411 0.304 106.065193 7.192 106.069412 0.071 106.072388 0.091 107.04924 0.171 107.073013 0.685 108.016304 0.202 108.044449 0.673 108.516953 0.368 109.014832 1.004 109.028465 0.052 109.052254 0.208 109.515366 0.561 110.013054 0.504 118.065224 0.087 122.06012 0.375 123.06794 1.566 124.075752 8.831 124.078003 0.092 124.081123 0.068 126.054962 0.113 131.007935 0.144 131.504669 0.258 132.005417 0.31 132.503006 0.335 133.05249 0.067 134.035919 0.169 134.040283 0.054 134.043991 0.066 134.049683 0.092 134.054153 0.54 134.06012 100.0 134.062454 1.659 134.06601 0.868 134.069412 0.602 134.073837 0.08 134.078445 0.346 134.081573 0.046 134.083755 0.26 134.091034 0.133 135.067871 0.103 136.039642 0.038 137.047272 0.533 139.017014 0.103 139.517303 0.176 140.015076 0.19 149.716034 0.107 149.717575 0.062 150.055038 0.292 152.041626 0.351 152.04747 0.279 152.061371 0.073 152.063507 0.197 152.070679 61.094002 152.078171 0.207 152.093536 0.307 152.09964 0.521 152.107742 0.176 152.115982 0.115 168.065796 0.136 170.081467 9.953 170.097748 0.092 170.115387 0.088 173.524185 0.046 END IONS BEGIN IONS TITLE=CCMSLIB00010136707 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136707 SCANS=6983 41.038563 0.165 42.033798 0.774 43.017822 0.583 46.995037 0.129 51.022923 0.444 53.00211 0.32 53.038513 2.009 54.033779 0.281 55.054161 0.709 56.04937 0.248 62.989853 0.329 65.038445 3.042 66.046265 1.14 67.041504 0.799 67.054077 0.474 68.0494 0.401 69.06974 0.267 77.03846 2.214 78.033676 0.336 79.021034 0.174 79.054085 11.361 79.059235 0.197 79.062035 0.132 80.049316 3.949 81.033325 0.338 81.057152 6.231 82.064995 0.763 83.049133 0.153 91.041634 0.25 91.054115 0.31 93.057129 0.454 93.487137 0.275 93.991196 0.147 94.065025 3.295 95.049019 12.206 95.055573 0.19 95.059601 0.135 95.072754 0.831 96.044273 1.195 96.080673 2.951 97.064659 0.722 100.000847 0.176 100.009941 0.132 100.999214 0.454 101.005539 0.198 101.502937 0.681 101.996979 0.21 102.003426 0.337 102.501213 0.35 102.99675 0.22 104.049652 0.182 105.044647 2.024 105.057663 0.174 106.065056 8.669 106.072388 0.149 107.049194 0.207 107.072922 0.468 108.016304 0.331 108.044312 0.627 108.516983 0.602 109.014801 1.644 109.052193 0.341 109.515518 0.918 110.013062 0.824 122.060036 0.434 123.067879 2.041 124.075661 5.353 126.054611 0.129 131.007935 0.236 131.504669 0.423 132.005417 0.507 132.503006 0.548 134.035919 0.276 134.060028 60.931 134.06929 0.985 134.078522 0.567 134.083755 0.426 134.091034 0.218 135.067673 0.168 137.047226 0.698 139.017014 0.169 139.517303 0.289 140.015076 0.311 150.054474 0.122 152.041626 0.575 152.04747 0.457 152.070618 100.0 152.093536 0.503 152.09964 0.853 152.107742 0.287 152.115982 0.188 168.065796 0.223 170.081467 16.292 170.097748 0.15 170.115387 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010136708 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136708 SCANS=6984 41.038563 0.321 42.033798 1.501 43.017822 1.13 46.995037 0.25 51.022923 0.861 53.00211 0.621 53.038513 3.896 54.033779 0.545 55.054161 1.375 56.04937 0.482 62.989853 0.639 65.038445 5.9 66.046265 2.211 67.041504 1.55 67.054077 0.918 68.0494 0.778 69.06974 0.519 77.03846 4.295 78.033676 0.652 79.054085 22.037001 79.059235 0.382 79.062035 0.257 80.049316 7.659 81.033325 0.655 81.057152 12.086 82.064964 1.48 83.049133 0.297 91.041634 0.485 91.054115 0.601 93.057129 0.881 93.487137 0.533 93.991196 0.285 94.065018 6.392 95.049019 23.674999 95.055573 0.368 95.059601 0.262 95.072754 1.612 96.044273 2.318 96.080673 5.725 97.064659 1.401 100.000847 0.341 100.999214 0.88 101.005333 0.383 101.502922 1.322 101.996979 0.408 102.003365 0.654 102.500992 0.679 102.99675 0.426 104.049652 0.353 105.044647 3.926 105.057663 0.338 106.065056 16.813999 106.072388 0.289 107.049194 0.401 107.072922 0.908 108.044312 1.217 109.052193 0.661 122.060036 0.841 123.067863 3.959 124.075668 7.966 126.054611 0.25 134.035919 0.536 134.060043 100.0 134.06926 1.703 134.078323 0.688 134.084061 0.822 135.067673 0.327 137.04718 1.354 152.070663 2.571 END IONS BEGIN IONS TITLE=CCMSLIB00010136709 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136709 SCANS=6985 79.054108 0.748 81.057213 0.321 82.065125 0.286 94.065315 0.187 95.049011 0.233 96.080666 1.83 100.009941 0.201 101.005775 0.265 101.50296 0.769 102.003487 0.487 102.501595 0.301 106.065002 0.751 108.016258 0.503 108.517059 0.915 109.014763 2.5 109.515404 1.396 110.013031 1.253 123.067978 0.89 124.075661 8.14 132.005798 0.268 134.060028 92.653999 134.069336 1.498 134.078644 0.862 134.083282 0.647 134.091034 0.331 137.04744 0.206 150.054474 0.186 152.041367 0.587 152.070648 100.0 152.09375 0.765 152.099319 0.756 152.107803 0.271 168.065796 0.339 170.081528 3.401 170.097748 0.229 END IONS BEGIN IONS TITLE=CCMSLIB00010136710 PEPMASS=170.081 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=MCE-DRUG NAME=pyridoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136710 SCANS=6986 79.021034 0.174 96.08078 0.228 108.01635 0.292 108.516884 0.439 109.014847 1.156 109.515656 0.736 110.013092 0.64 123.06765 0.128 124.075645 1.6 131.007935 0.236 131.504669 0.423 132.00528 0.507 132.503006 0.548 134.060028 19.875 134.069244 0.349 134.084198 0.166 139.017014 0.169 139.517303 0.289 140.015076 0.311 152.041794 0.575 152.04747 0.457 152.070602 100.0 152.093323 0.498 152.099823 0.853 152.107697 0.287 152.115982 0.188 170.081451 16.292 170.115387 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010136711 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136711 SCANS=6987 42.033966 0.231 44.049557 0.648 46.065063 0.442 56.013145 0.868 57.069759 0.771 72.039299 0.172 72.044304 100.0 72.047577 1.536 72.048798 0.349 72.0513 1.094 72.053566 0.625 149.701508 0.196 149.709915 0.34 149.71286 0.61 149.716141 0.721 149.719528 0.361 149.721436 0.184 149.723618 0.288 149.730545 0.209 173.523651 0.444 173.526031 0.38 173.531693 0.294 249.087219 1.137 251.139206 0.968 277.118622 0.356 294.145264 46.917 294.221741 0.289 312.155701 10.942 368.218262 4.738 END IONS BEGIN IONS TITLE=CCMSLIB00010136712 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136712 SCANS=6988 46.06496 0.762 56.013096 0.559 57.069759 1.328 72.044167 100.0 72.04866 2.012 72.0513 1.886 72.053566 1.077 173.526321 0.655 173.531693 0.507 249.08699 1.54 251.138657 0.589 277.118378 0.497 294.145264 80.871002 294.221741 0.499 312.155701 18.861 368.218262 8.166 END IONS BEGIN IONS TITLE=CCMSLIB00010136713 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136713 SCANS=6989 56.013096 0.559 57.069759 1.328 72.044197 100.0 72.048653 2.012 72.051414 1.886 72.053566 1.077 END IONS BEGIN IONS TITLE=CCMSLIB00010136714 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136714 SCANS=6990 46.06496 1.823 72.044052 60.667 72.048691 1.829 72.050911 1.292 173.525604 1.566 173.531693 1.212 249.086899 3.684 251.138657 1.409 277.118378 1.188 294.145294 100.0 312.156281 2.734 END IONS BEGIN IONS TITLE=CCMSLIB00010136715 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136715 SCANS=6991 72.044151 4.867 173.52713 0.71 249.087234 0.739 294.145233 100.0 294.221741 0.617 312.15567 23.323 368.218262 10.098 END IONS BEGIN IONS TITLE=CCMSLIB00010136716 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136716 SCANS=6992 56.013096 0.559 57.069767 1.328 72.044182 100.0 72.048676 2.012 72.051392 1.886 72.053566 1.077 END IONS BEGIN IONS TITLE=CCMSLIB00010136717 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136717 SCANS=6993 46.06496 1.823 72.04406 60.667 72.048691 1.829 72.050911 1.292 173.531693 1.212 249.087494 3.684 251.138 1.409 277.118378 1.188 294.145294 100.0 312.155914 2.734 END IONS BEGIN IONS TITLE=CCMSLIB00010136718 PEPMASS=368.218 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=MCE-DRUG NAME=Bambuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136718 SCANS=6994 72.044151 4.867 173.526581 0.688 249.087234 0.739 294.145172 100.0 294.221741 0.617 312.155609 23.323 368.218079 10.098 END IONS BEGIN IONS TITLE=CCMSLIB00010136719 PEPMASS=456.238 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=MCE-DRUG NAME=Lacidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ INCHIAUX=GKQPCPXONLDCMU-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136719 SCANS=6995 84.044296 9.621 126.054672 10.313 149.715408 33.624001 149.717743 12.092 150.046371 16.743 152.062119 10.719 153.069977 10.348 154.085846 12.444 165.069977 58.687 166.077988 4.594 167.085693 23.999001 173.522217 16.455 173.525177 15.411 173.530151 13.292 176.061981 4.357 179.073135 3.737 180.080978 15.553 181.06459 9.436 181.088837 18.856001 193.064957 13.346 194.096756 36.296001 195.080673 13.645 195.104416 16.452999 196.11232 58.751999 203.921539 16.26 204.081055 8.497 208.112793 11.397 211.075592 11.025 222.091522 10.682 225.07869 6.263 234.092316 19.580999 236.107773 49.129002 238.123123 7.041 239.094543 4.389 239.10704 9.579 240.102341 92.428001 262.086945 27.527 264.102509 32.933998 267.102661 16.993 268.13385 61.242001 280.097992 22.695 282.113495 40.835999 301.04245 27.284 308.09256 6.109 310.144592 40.041 313.144958 11.681 354.134155 29.914 394.972046 13.591 400.177124 100.0 457.007355 10.069 END IONS BEGIN IONS TITLE=CCMSLIB00010136720 PEPMASS=456.238 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=MCE-DRUG NAME=Lacidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ INCHIAUX=GKQPCPXONLDCMU-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136720 SCANS=6996 84.044296 9.621 126.054672 10.313 150.046371 16.743 153.069946 10.348 154.085846 12.444 165.069916 58.687 167.085693 23.999001 173.521667 16.455 173.530151 13.292 181.06459 9.436 193.064896 13.346 194.097321 19.858 195.080856 13.645 195.104431 14.586 196.11235 47.625 203.921539 16.26 208.112915 11.397 211.075592 11.025 222.091537 10.682 234.092316 19.580999 236.107819 49.129002 239.107239 9.579 240.102646 65.589996 262.086945 27.527 264.102661 32.933998 267.102661 16.993 268.134094 35.507999 280.098083 22.695 282.113953 40.835999 301.04245 27.284 310.144684 40.041 313.144958 11.681 354.13446 29.914 394.972046 13.591 400.177124 100.0 457.007355 10.069 END IONS BEGIN IONS TITLE=CCMSLIB00010136721 PEPMASS=456.238 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=MCE-DRUG NAME=Lacidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ INCHIAUX=GKQPCPXONLDCMU-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136721 SCANS=6997 84.044296 14.668 126.054672 15.724 150.046371 25.527 153.069946 15.776 165.069931 89.474998 167.085693 36.589001 173.530914 16.59 181.06459 14.386 193.064896 20.348 194.097321 30.275999 195.080856 20.804001 195.104431 22.239 196.112457 72.609001 203.921539 24.790001 208.112915 17.375 211.075592 16.808001 222.091537 16.285999 234.092316 29.853001 236.107819 74.903 240.102692 100.0 262.086945 41.967999 264.102875 50.210999 280.098083 34.602001 282.113953 62.258999 301.042358 40.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010136722 PEPMASS=456.238 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=MCE-DRUG NAME=Lacidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ INCHIAUX=GKQPCPXONLDCMU-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136722 SCANS=6998 154.085846 20.704 165.069824 21.408001 173.529526 22.114 196.112198 48.750999 239.107239 15.937 240.102402 22.475 264.102203 27.542 267.102661 28.271 268.134125 59.074001 301.042664 45.391998 310.144745 66.615997 313.144958 19.433001 354.134491 49.766998 394.972046 22.611 400.177155 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136723 PEPMASS=456.238 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=MCE-DRUG NAME=Lacidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ INCHIAUX=GKQPCPXONLDCMU-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136723 SCANS=6999 173.521667 16.455 268.134033 23.334999 301.042206 18.347 310.144562 16.039 354.13443 29.568001 400.177124 100.0 457.007355 10.069 END IONS BEGIN IONS TITLE=CCMSLIB00010136724 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136724 SCANS=7000 42.03397 1.676 63.022968 4.367 72.080566 16.754 72.984016 1.714 76.018204 2.255 90.033928 3.983 96.024414 2.864 97.991829 2.31 103.029121 6.083 116.933495 2.066 123.035385 12.375 125.002853 19.983999 126.894608 3.182 130.04007 2.982 138.058929 5.295 142.949173 1.776 148.043228 5.94 149.714081 9.048 149.716446 9.356 150.046463 43.513 152.062103 2.476 153.065491 1.689 163.054535 4.793 164.049606 2.713 164.057831 2.045 164.062225 4.565 165.065765 2.165 165.069916 100.0 166.073471 6.171 169.032379 1.51 173.52124 1.942 173.523453 6.858 173.526382 3.394 173.529617 4.167 176.910522 21.697001 180.056931 11.418 182.040451 1.585 183.048172 1.208 186.058807 1.355 189.044907 2.361 190.065109 1.333 191.049515 10.02 191.060699 1.496 191.072937 2.4 193.063782 4.639 196.043365 5.882 196.111511 4.673 197.050934 1.452 197.115768 3.558 203.921448 36.625999 204.081024 1.198 209.051407 2.392 210.059113 2.489 211.067017 2.101 219.02507 1.507 222.046921 2.566 226.02948 1.749 231.012558 5.896 233.082611 3.155 236.062256 4.677 236.106949 4.085 237.070068 5.651 237.111145 3.812 238.077911 9.31 238.08136 2.643 239.07309 5.305 239.087067 5.449 240.102783 7.449 241.105804 6.656 244.020325 1.7 247.01976 3.304 250.642059 13.834 251.049255 1.682 253.08902 2.084 258.023315 6.265 259.007294 10.396 262.085846 3.937 263.090363 4.32 265.064911 4.386 266.071747 4.295 267.068207 4.464 269.13681 4.593 272.014923 1.82 273.023132 1.617 273.045654 3.544 282.091766 6.522 283.11734 4.19 286.018066 7.179 292.972961 1.964 299.977142 2.428 300.033905 5.35 301.031158 1.397 301.041748 67.927002 311.147919 5.292 341.003418 2.492 344.980957 6.904 345.986267 2.359 355.133667 3.164 361.009888 22.514 379.959869 5.932 394.970886 28.346001 400.177124 3.21 401.180023 11.866 457.008179 22.466 END IONS BEGIN IONS TITLE=CCMSLIB00010136725 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136725 SCANS=7001 72.080566 16.754 125.002922 19.983999 138.059006 5.295 150.046539 43.513 163.054565 4.793 164.062317 4.565 165.069901 100.0 173.522614 4.718 173.529617 4.167 176.910583 21.697001 180.056931 11.418 191.049515 10.02 196.111511 4.673 197.115768 3.558 203.921494 36.625999 233.082611 3.155 236.106949 4.085 237.111145 3.812 238.08136 2.643 239.087067 5.449 240.102783 7.449 241.105804 6.656 250.642059 13.834 262.085938 3.937 263.090363 4.32 266.070648 3.923 269.13681 4.593 273.045654 3.544 282.091766 6.522 283.11734 4.19 286.017853 6.338 301.04187 67.927002 311.147919 5.292 344.980957 6.904 355.133667 3.164 361.009827 22.514 379.959869 5.932 394.971252 25.715 400.177124 3.21 401.180023 11.866 457.008179 22.466 END IONS BEGIN IONS TITLE=CCMSLIB00010136726 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136726 SCANS=7002 72.080864 11.361 125.002922 19.983999 138.059006 5.295 150.046539 43.513 163.054565 4.793 164.062317 4.565 165.070053 100.0 173.522263 4.519 176.910583 21.697001 180.057022 11.418 191.049515 10.02 196.111511 4.673 197.115768 3.558 203.921646 36.625999 233.082611 3.155 236.106949 4.085 237.111145 3.812 238.08136 2.643 239.087067 5.449 240.102783 7.449 241.105804 6.656 262.085938 3.937 263.090363 4.32 266.070648 3.923 273.045654 3.544 282.091766 6.522 283.11734 4.19 286.017853 6.338 301.042114 62.439999 344.980957 6.904 361.009644 14.997 END IONS BEGIN IONS TITLE=CCMSLIB00010136727 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136727 SCANS=7003 72.080429 24.664 165.069473 43.049 173.522949 6.946 180.056763 9.214 203.921158 25.377001 269.13681 6.761 301.041809 100.0 311.147919 7.791 361.009979 33.144001 379.959259 8.733 394.971039 37.856998 400.177063 4.672 401.180054 13.965 457.007904 11.333 END IONS BEGIN IONS TITLE=CCMSLIB00010136728 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136728 SCANS=7004 72.080399 13.258 165.069382 7.394 173.529617 8.247 250.642059 27.379 301.041626 100.0 355.133667 6.261 361.009796 8.197 379.960754 8.233 394.971588 34.223 400.177155 6.353 401.180023 23.485001 457.00827 44.464001 END IONS BEGIN IONS TITLE=CCMSLIB00010136729 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136729 SCANS=7005 42.033836 0.744 44.049419 1.586 56.049339 1.396 57.057186 1.086 70.064949 3.05 72.080582 100.0 72.085236 1.86 72.087761 1.459 72.089897 1.055 173.518784 0.76 173.526825 0.723 173.530228 0.715 500.278595 5.271 END IONS BEGIN IONS TITLE=CCMSLIB00010136730 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136730 SCANS=7006 42.033836 1.037 44.049419 2.212 56.049339 1.947 57.057186 1.515 70.064934 4.255 72.080574 100.0 72.085236 1.748 72.087746 1.798 173.526825 1.008 173.529922 0.609 END IONS BEGIN IONS TITLE=CCMSLIB00010136731 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136731 SCANS=7007 70.06498 1.225 72.080574 100.0 72.085251 1.86 72.087715 1.459 72.089897 1.055 173.530396 0.715 500.274811 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010136732 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136732 SCANS=7008 72.080612 100.0 72.085175 1.531 72.087852 1.67 173.518784 1.559 500.278931 10.815 END IONS BEGIN IONS TITLE=CCMSLIB00010136733 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136733 SCANS=7009 42.033836 1.037 44.049419 2.212 56.04937 1.947 57.057186 1.515 70.064957 4.255 72.080582 100.0 72.085266 1.748 72.087776 1.798 173.526825 1.008 END IONS BEGIN IONS TITLE=CCMSLIB00010136734 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136734 SCANS=7010 70.064941 1.225 72.080574 100.0 72.085213 1.86 72.087753 1.459 72.089874 1.055 173.531189 0.548 500.274811 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010136735 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136735 SCANS=7011 72.080612 100.0 72.085175 1.531 72.087852 1.67 173.518875 1.559 500.27887 10.815 END IONS BEGIN IONS TITLE=CCMSLIB00010136736 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136736 SCANS=7012 42.033943 6.264 58.065018 27.084 65.038582 4.236 77.038612 3.457 91.054207 11.592 95.049179 3.806 102.046425 3.769 103.054276 7.932 105.069862 3.001 107.049187 16.672001 115.054283 9.952 117.057404 5.249 118.065193 4.647 128.062164 5.997 130.065186 20.764999 131.073013 30.34 132.080887 39.493 133.052322 5.803 133.088715 12.295 135.080261 6.144 144.080902 7.156 145.064819 6.774 145.08876 10.365 146.06012 6.574 146.096497 41.068001 148.075821 17.954 149.083664 9.628 149.715591 22.313999 149.718155 5.027 149.721497 8.406 150.046524 8.185 152.062149 10.903 158.060257 6.74 159.067978 11.977 159.080933 8.08 159.104156 6.693 160.075745 15.243 161.083572 23.931999 162.091568 13.377 163.054443 6.247 165.07019 8.439 169.064941 5.865 173.059891 3.164 173.083755 7.046 173.514969 7.324 173.521194 8.278 173.524261 15.921 173.526245 9.825 173.532806 10.017 174.046661 4.104 174.067795 4.079 174.091629 100.0 175.063034 3.724 175.075607 4.09 175.099472 15.496 176.062332 32.620998 176.070923 13.24 176.107315 97.817001 177.070145 10.79 177.078735 23.634001 177.091339 4.278 178.077972 20.179001 179.085907 4.011 181.065048 6.382 187.054535 6.681 188.062393 3.944 188.107697 8.978 189.070175 14.911 190.07785 2.785 190.086639 16.712999 191.085831 8.441 191.094193 13.645 192.102203 44.169998 193.065231 3.494 193.086151 4.09 194.073135 3.612 199.075684 37.148998 200.062439 10.498 201.070023 5.811 202.078018 19.059999 204.081238 3.851 204.102219 11.367 205.065155 6.925 206.081863 10.491 206.118378 8.851 207.081085 2.861 211.075516 8.002 213.091599 14.86 219.12561 6.23 220.096283 8.74 222.11351 13.969 225.09198 12.232 227.106873 10.511 381.181915 16.087999 609.299011 17.712999 END IONS BEGIN IONS TITLE=CCMSLIB00010136737 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136737 SCANS=7013 58.065018 29.652 91.054115 12.691 135.080261 6.726 145.064819 7.416 145.088776 8.335 146.09642 21.993999 148.075928 7.345 149.721497 9.203 159.080933 8.846 159.104156 7.328 160.0755 14.101 161.083466 12.454 162.09166 14.645 173.514969 8.018 173.524643 16.986 173.532806 10.967 174.091751 100.0 175.099518 12.533 176.107315 42.143002 188.107697 9.829 190.08667 18.298 191.093903 8.405 192.102295 20.48 199.075806 19.131001 204.102219 12.444 206.081863 11.486 206.118378 9.69 211.075516 8.76 213.091599 16.268999 219.12561 6.821 220.096283 9.568 222.11351 15.293 225.09198 13.391 227.106873 11.507 381.182007 17.613001 609.299011 19.391001 END IONS BEGIN IONS TITLE=CCMSLIB00010136738 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136738 SCANS=7014 58.064934 21.263 91.054115 12.691 135.080261 6.726 145.064819 7.416 145.088776 8.335 146.096329 21.993999 148.075928 7.345 159.080948 8.846 159.104156 7.328 160.0755 14.101 161.083466 12.454 162.091461 14.645 173.524643 16.986 174.091675 100.0 175.099487 11.457 176.107208 25.466999 190.086594 18.298 191.094238 6.967 192.101974 13.591 199.075729 12.233 204.101959 12.444 211.075485 8.76 213.091492 13.907 225.092102 10.152 227.106506 6.559 381.181763 9.536 END IONS BEGIN IONS TITLE=CCMSLIB00010136739 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136739 SCANS=7015 149.721497 47.459 173.514969 41.348999 173.533539 43.230999 609.299011 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136740 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136740 SCANS=7016 58.065075 70.359001 146.096725 15.462 159.080917 18.690001 162.092087 15.972 173.532242 26.023001 174.091949 86.351997 175.099533 29.74 176.107376 100.0 188.107697 23.323 190.086823 23.375999 191.093613 19.943001 192.102509 48.596001 199.075851 45.394001 204.102676 17.051001 206.081863 27.254 206.118378 22.993999 211.075562 15.405 213.09169 38.604 219.12561 16.184999 220.096283 22.702999 222.11351 36.289001 225.091888 31.775 227.107086 27.305 381.182129 41.792999 END IONS BEGIN IONS TITLE=CCMSLIB00010136741 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=MCE-DRUG NAME=sulfamethizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010136741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136741 SCANS=7017 41.038647 0.582 42.033894 1.758 43.029144 2.485 44.013199 0.129 45.044685 0.343 47.990292 0.817 51.022976 1.007 52.018276 0.15 53.03862 32.487 54.033871 2.037 55.054161 0.33 56.036934 0.134 56.049511 0.32 57.044712 0.365 57.974609 0.158 58.9949 0.377 59.990231 0.272 61.010498 0.909 62.018307 1.215 63.022949 0.265 63.026241 0.385 64.018219 0.202 65.034775 0.134 65.038559 98.089996 65.04142 0.475 66.033836 1.622 66.046356 0.222 67.041656 0.383 68.049339 1.7 70.064987 0.9 74.005844 0.366 75.001083 3.858 78.033791 0.173 79.017853 0.164 79.021301 0.419 80.046638 0.302 80.049454 69.571999 80.051552 1.154 82.06514 0.383 90.033821 0.179 92.041161 0.133 92.046028 0.351 92.049423 100.0 92.052101 1.597 92.055313 0.733 92.059608 0.447 92.062691 0.401 93.033485 1.609 93.057304 0.476 98.059601 0.327 99.001091 0.45 100.075478 0.374 108.039787 0.488 108.044373 82.328003 108.047859 0.903 108.050697 0.351 109.052231 0.476 110.057861 0.131 110.059982 15.473 111.044052 1.134 114.102478 0.952 116.027657 11.556 120.055595 1.046 130.086227 1.072 149.716064 0.421 155.981354 0.555 155.987213 0.422 156.011429 93.287003 156.041382 0.672 164.959824 0.566 173.521027 0.252 177.97406 0.731 192.955887 0.472 210.966171 0.607 271.03244 6.316 271.176758 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010136742 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=MCE-DRUG NAME=sulfamethizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010136742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136742 SCANS=7018 41.038582 0.263 45.044685 0.367 53.038635 0.288 55.054047 0.354 58.994804 0.404 61.010498 0.974 62.018307 1.303 63.026241 0.412 65.038429 22.695 65.042267 0.509 68.049278 1.823 70.064987 0.964 75.000984 1.153 79.021301 0.45 80.049294 3.869 92.049294 45.205002 92.055466 0.786 92.059608 0.479 92.062691 0.43 98.059601 0.35 100.075478 0.401 108.04425 35.563999 108.051598 0.377 110.059898 13.522 114.102478 1.021 116.027596 4.569 120.055565 1.122 130.086227 1.149 155.981354 0.595 155.987213 0.453 156.011429 100.0 156.041382 0.72 164.959824 0.606 173.521027 0.27 177.97406 0.784 192.955887 0.506 210.966171 0.65 271.03244 6.771 271.176758 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010136743 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=MCE-DRUG NAME=sulfamethizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010136743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136743 SCANS=7019 41.038582 0.581 45.044647 0.813 53.038635 0.638 55.054047 0.784 58.994804 0.894 61.010498 2.156 62.018318 2.882 65.038429 50.205002 65.042267 1.126 68.049294 2.94 70.064964 2.134 75.000984 2.55 79.021683 0.689 80.049294 8.558 92.049294 100.0 92.05545 1.738 92.059731 1.059 92.062691 0.95 98.059601 0.775 100.075378 0.588 108.044266 78.671997 108.051552 0.773 110.059914 29.912001 116.027611 7.068 120.055504 1.647 130.086456 0.846 156.011337 2.195 173.521027 0.597 END IONS BEGIN IONS TITLE=CCMSLIB00010136744 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=MCE-DRUG NAME=sulfamethizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010136744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136744 SCANS=7020 45.044731 0.501 62.018219 1.679 63.026005 0.641 65.038376 1.374 68.049202 2.835 70.065071 0.468 79.021034 0.699 92.049225 39.513 92.055496 0.674 92.05941 0.466 100.075546 0.623 108.044174 54.169998 108.051636 0.586 110.059845 6.291 114.102348 1.587 116.027504 7.107 120.055588 1.744 130.086151 1.787 155.981216 0.666 156.011383 100.0 156.041214 0.763 164.959824 0.943 177.974106 1.219 271.032898 1.09 END IONS BEGIN IONS TITLE=CCMSLIB00010136745 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=MCE-DRUG NAME=sulfamethizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010136745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136745 SCANS=7021 62.018467 0.491 63.026512 0.363 68.0495 0.519 92.049553 7.907 108.044434 12.503 110.059906 0.854 114.102631 0.877 116.027733 2.417 120.055641 0.35 130.086227 0.516 155.981461 0.595 155.987213 0.453 156.011459 100.0 156.041489 0.72 177.974014 0.601 192.955887 0.506 210.966171 0.65 271.032379 6.771 271.176758 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010136746 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136746 SCANS=7022 41.038639 0.661 42.033871 0.664 43.054165 0.176 44.049412 0.812 45.033562 0.336 50.015163 0.159 51.022972 1.209 53.038639 0.076 54.010128 0.076 57.069729 0.901 61.007351 0.059 62.01511 0.571 63.022923 15.096 65.038567 15.939 65.040588 0.14 70.06498 0.912 71.085342 0.219 74.015068 0.251 75.022919 1.739 76.030769 0.09 77.038551 1.085 78.046394 0.479 86.015053 0.195 87.022911 1.268 88.030724 0.211 88.075554 1.004 89.038544 21.621 89.041122 0.296 90.046471 0.064 91.050819 0.161 91.054199 40.664001 91.05687 0.659 91.060204 0.11 95.049149 0.943 102.046394 0.454 105.044724 0.228 106.086098 1.158 113.038551 0.284 114.04641 0.591 115.045166 0.062 115.04911 0.32 115.054199 100.0 115.0569 1.045 115.059555 0.227 115.061882 0.183 115.064453 0.065 115.071266 0.065 116.062019 1.896 117.055367 0.065 117.059364 0.093 117.062073 0.114 117.065231 0.366 117.069786 98.236 117.071991 1.454 117.074844 0.916 117.078362 0.929 117.084518 0.777 117.088951 0.518 117.094437 0.198 126.046455 0.064 129.069916 0.065 139.054276 0.865 140.06218 0.178 141.059555 0.074 141.06337 0.303 141.069839 49.737 141.072372 0.678 141.07608 0.369 141.080643 0.247 141.095261 0.17 146.096207 0.262 149.716125 0.225 149.71817 0.066 170.096512 1.922 173.525391 0.171 288.175446 1.763 288.290405 4.577 END IONS BEGIN IONS TITLE=CCMSLIB00010136747 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136747 SCANS=7023 41.038544 0.419 42.033779 0.384 43.054165 0.362 44.049377 1.668 57.069729 1.85 70.064911 1.872 71.085342 0.45 88.075409 1.4 91.054047 8.792 106.085968 2.377 115.0541 27.506001 115.061905 0.375 116.061783 0.6 117.069641 100.0 117.078201 1.906 117.084686 1.595 117.088951 1.064 117.094437 0.406 141.069748 44.778999 141.080322 0.506 141.095261 0.348 146.096207 0.538 170.096481 3.119 173.52594 0.351 288.175446 3.62 288.290405 9.395 END IONS BEGIN IONS TITLE=CCMSLIB00010136748 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136748 SCANS=7024 41.038544 0.699 42.033779 0.641 43.054165 0.604 44.049419 1.471 57.069752 3.085 70.064926 3.122 71.085365 0.751 88.075478 2.336 91.054054 14.664 106.086174 0.878 115.0541 45.877998 115.061905 0.626 116.061783 1.001 117.069717 100.0 117.077827 1.081 117.089005 0.778 141.069809 74.689003 141.079803 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010136749 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136749 SCANS=7025 44.049374 0.976 57.069664 0.701 70.064835 0.298 71.085312 0.283 88.075317 1.203 91.054031 0.623 106.085922 2.386 115.054085 1.973 117.069626 100.0 117.078285 1.741 117.084671 1.602 117.089005 1.068 141.069717 36.860001 141.080353 0.48 141.095261 0.349 146.096161 0.437 170.096497 1.814 173.52594 0.352 288.290344 6.166 END IONS BEGIN IONS TITLE=CCMSLIB00010136750 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136750 SCANS=7026 44.049358 1.668 106.085945 0.663 115.05407 0.793 117.069611 100.0 117.078255 1.906 117.084694 1.531 117.08886 0.931 117.094437 0.406 141.069687 31.091999 141.080978 0.369 146.096237 0.538 170.096466 3.119 288.175446 3.62 288.290436 9.395 END IONS BEGIN IONS TITLE=CCMSLIB00010136751 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136751 SCANS=7027 41.03854 0.699 42.03373 0.641 43.054165 0.604 44.049419 1.471 57.069767 3.085 70.064926 3.122 71.085365 0.751 88.075478 2.336 91.054062 14.664 106.086174 0.878 115.0541 45.390999 115.061951 0.626 116.061813 0.929 117.069717 100.0 117.077805 1.081 117.089211 0.778 141.069809 74.689003 141.079803 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010136752 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136752 SCANS=7028 44.049316 0.976 57.069622 0.701 70.064835 0.298 71.085312 0.283 88.075264 1.203 91.053894 0.623 106.085854 2.386 115.053864 1.905 117.069504 100.0 117.078491 1.741 117.084534 1.602 117.088829 1.068 141.069534 35.752998 141.080856 0.48 141.095261 0.349 146.0961 0.437 170.096268 1.814 173.525955 0.291 288.290192 6.166 END IONS BEGIN IONS TITLE=CCMSLIB00010136753 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=MCE-DRUG NAME=Naftifine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ INCHIAUX=OZGNYLLQHRPOBR-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136753 SCANS=7029 44.049305 1.71 106.085823 0.679 115.054077 0.812 117.069504 100.0 117.078506 1.954 117.084557 1.57 117.088692 0.955 117.094437 0.416 141.06955 30.966 141.080978 0.378 146.096054 0.552 170.096344 3.197 288.175232 3.711 288.290283 9.633 END IONS BEGIN IONS TITLE=CCMSLIB00010136754 PEPMASS=399.146 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=MCE-DRUG NAME=Finafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 INCHIAUX=FYMHQCNFKNMJAV-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136754 SCANS=7030 41.038673 1.366 42.033844 8.252 44.049377 15.243 44.350517 1.796 45.033527 6.849 51.022968 2.018 53.002117 2.618 53.038597 2.378 54.033863 1.28 55.017864 1.379 55.054153 4.83 56.049355 23.42 57.05732 2.828 65.038551 1.923 67.041534 2.347 67.054138 4.966 68.049301 6.572 70.064972 10.638 72.044212 2.466 72.080597 8.474 78.033829 1.751 79.041595 1.395 80.049309 6.892 82.064911 19.875999 86.059753 2.592 93.057266 2.344 94.065041 43.806999 96.044296 2.225 98.05986 30.796 100.075432 42.129002 112.07547 32.077999 140.093994 2.82 149.716187 4.483 173.52243 1.976 173.52623 1.888 197.050858 1.473 199.066971 2.633 201.069656 6.141 202.053879 2.397 203.060623 1.404 204.056442 2.86 211.066299 2.358 213.046631 3.499 215.061874 6.988 216.057449 4.781 217.064804 3.135 221.06366 0.952 222.05899 8.669 222.070953 3.181 223.066879 9.211 225.082504 2.277 227.062515 2.603 228.057892 3.232 228.06868 0.953 229.065903 2.958 229.076569 3.208 230.072449 2.997 238.054077 2.55 238.078247 2.403 239.061584 5.016 240.057373 21.976 241.040344 2.242 241.065918 8.542 242.072449 2.762 244.087921 3.97 247.066666 5.286 248.074692 26.035 249.082321 6.658 251.062012 1.0 252.068939 5.171 253.077087 13.855 254.07222 6.9 255.083206 1.862 256.088165 17.465 265.039551 2.17 266.073914 4.882 267.091614 4.675 268.088013 2.538 270.103394 16.516001 274.097717 1.935 276.069763 19.757 277.077454 74.833 278.07251 2.989 278.085083 2.94 280.052917 2.387 281.035156 2.582 294.068024 4.575 294.104645 4.937 298.062988 4.017 299.046295 2.203 300.078247 2.58 310.123291 3.89 312.077698 4.383 355.156433 18.325001 399.146423 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136755 PEPMASS=399.146 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=MCE-DRUG NAME=Finafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 INCHIAUX=FYMHQCNFKNMJAV-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136755 SCANS=7031 42.03373 6.785 44.049355 15.243 44.350517 1.796 45.033436 2.539 53.002117 2.618 55.054077 4.83 56.049271 23.42 67.041473 2.347 67.053986 3.96 68.049202 6.572 70.064812 9.406 72.044121 2.466 72.08046 8.474 80.049171 6.892 82.064819 19.875999 86.059753 2.592 94.064796 17.721001 96.044235 2.225 98.0597 30.796 100.075294 42.129002 112.075287 32.077999 140.093994 2.82 199.066971 2.633 201.069656 6.141 202.053879 2.397 204.056442 2.86 211.066299 2.358 213.046631 3.499 215.061874 6.988 216.057449 4.781 217.064804 3.135 222.07016 2.276 223.067047 2.323 225.082504 2.277 227.062515 2.603 228.057892 3.232 229.065903 2.958 229.076859 3.208 230.072449 2.997 238.054077 2.55 238.078247 2.403 239.061584 5.016 240.057373 21.976 241.040344 2.242 241.065918 8.542 242.072449 2.762 244.087921 3.97 248.075119 8.752 249.08226 5.725 252.068939 5.171 253.077087 13.855 254.07222 6.9 255.083206 1.862 256.088165 17.465 265.039551 2.17 266.073914 4.882 267.091614 4.675 268.088013 2.538 270.103394 16.516001 274.097717 1.935 276.070038 14.207 277.077576 43.751999 280.052917 2.387 281.035156 2.582 294.068024 4.575 294.104645 4.937 298.062988 4.017 299.046295 2.203 300.078247 2.58 310.123291 3.89 312.077698 4.383 355.156433 18.325001 399.146423 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136756 PEPMASS=399.146 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=MCE-DRUG NAME=Finafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 INCHIAUX=FYMHQCNFKNMJAV-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136756 SCANS=7032 44.350517 1.796 56.049198 2.276 98.059372 3.16 100.075188 14.139 112.075142 17.620001 244.087784 3.97 253.077744 1.904 256.087708 5.925 270.103271 6.32 277.077332 8.169 294.104767 4.937 355.156433 18.325001 399.146393 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136757 PEPMASS=399.146 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=MCE-DRUG NAME=Finafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 INCHIAUX=FYMHQCNFKNMJAV-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136757 SCANS=7033 42.033756 22.033001 44.049408 49.498001 45.033436 8.244 53.002117 8.5 55.054104 15.682 56.049347 76.047997 67.041473 7.621 67.054047 12.858 68.049255 21.34 70.064911 30.542 72.044296 7.563 72.080536 27.516001 80.049232 22.379 82.064888 64.539001 94.064888 55.890999 96.044235 7.225 98.059822 100.0 100.075447 67.477997 112.075569 37.987 199.066971 8.55 201.069656 19.941999 202.054245 7.783 204.056488 7.275 211.066299 7.655 213.046631 11.361 215.062073 22.690001 216.057449 15.526 217.064774 10.179 222.07016 7.389 223.067047 7.542 225.082504 7.395 227.062515 8.451 228.057892 10.494 229.06665 9.605 229.077209 9.227 230.071548 6.949 238.054077 8.282 238.078247 7.802 239.061676 16.287001 240.057602 71.358002 241.040344 7.28 241.065735 9.945 242.072586 8.968 248.075119 28.417999 249.082428 18.591 252.069336 16.792 253.077103 26.684999 254.072357 22.406 256.088531 19.033001 266.073883 15.853 270.103088 7.818 276.07019 46.132999 277.077972 66.628998 280.053741 7.752 294.068878 8.401 298.06311 13.043 END IONS BEGIN IONS TITLE=CCMSLIB00010136758 PEPMASS=399.146 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=MCE-DRUG NAME=Finafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 INCHIAUX=FYMHQCNFKNMJAV-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136758 SCANS=7034 42.033676 7.501 44.049294 29.415001 55.054012 4.857 56.049194 48.560001 67.053871 5.052 68.049133 11.827 70.064705 19.014999 72.043953 5.635 72.080376 19.02 80.049088 10.67 82.06472 29.138 86.059753 5.925 94.064713 40.501999 98.059608 66.476997 100.075256 96.289001 112.075264 73.317001 140.093994 6.445 202.053421 4.391 204.056412 6.537 215.061615 12.596 217.064835 6.46 229.065018 5.81 229.076538 7.331 230.07309 6.851 239.061417 5.676 240.056992 29.945999 241.065979 19.523001 242.07225 4.673 244.08812 6.254 249.082062 10.806 252.06813 5.888 253.076981 31.667999 254.072052 13.28 255.083206 4.256 256.088196 39.917 265.039551 4.961 266.073944 10.404 267.091614 10.686 268.088013 5.8 270.103485 37.75 274.097717 4.423 276.069641 12.628 277.077423 100.0 280.05188 4.361 281.035156 5.901 294.067535 10.457 294.104462 8.117 298.062775 5.7 299.046295 5.035 300.078247 5.897 310.123291 8.89 312.077698 10.018 399.147064 8.754 END IONS BEGIN IONS TITLE=CCMSLIB00010136759 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136759 SCANS=7035 42.033806 2.874 44.049435 11.705 44.051655 0.413 45.05724 0.875 45.131142 0.292 45.133579 0.397 46.065155 0.298 56.049397 1.845 57.057205 2.04 58.06498 2.147 63.022858 0.165 65.038574 1.031 70.064964 7.397 72.080566 100.0 72.085365 1.562 72.087708 1.815 72.08989 1.004 72.092598 0.456 91.054192 2.234 107.048927 0.281 127.054054 0.221 128.061981 1.428 145.064774 0.266 149.715897 0.545 152.062057 0.248 155.060364 0.164 163.03093 1.011 163.054214 0.556 164.062088 0.141 165.070023 0.794 173.521347 0.472 173.523712 0.459 173.526993 0.427 173.531174 0.366 178.07785 0.518 189.069992 0.813 190.077774 0.964 191.085999 0.506 200.062164 0.265 201.070114 0.131 202.077866 1.292 203.085846 1.2 204.093689 1.304 205.10144 5.078 207.080414 0.204 213.070053 0.183 215.085693 0.506 253.103683 0.282 254.109818 0.472 406.193542 18.372999 END IONS BEGIN IONS TITLE=CCMSLIB00010136760 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136760 SCANS=7036 42.033806 2.874 44.049435 11.705 44.051655 0.413 45.05724 0.875 45.131142 0.292 45.133579 0.397 46.065155 0.298 56.049397 1.845 57.057205 2.04 58.06498 2.147 70.064964 7.397 72.080566 100.0 72.085365 1.562 72.087708 1.815 72.08989 1.004 72.092598 0.456 91.054138 0.943 107.048927 0.281 128.061874 0.412 163.030807 0.66 173.521347 0.472 173.526993 0.427 173.531174 0.366 190.07785 0.474 191.085999 0.506 203.086014 0.444 204.093948 0.588 205.101715 2.025 253.103683 0.282 254.109818 0.472 406.193542 18.372999 END IONS BEGIN IONS TITLE=CCMSLIB00010136761 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136761 SCANS=7037 44.049362 2.491 58.065056 1.986 70.06498 1.569 72.080574 100.0 72.08522 1.18 163.03064 0.989 173.521347 1.649 205.101898 2.005 406.19519 5.588 END IONS BEGIN IONS TITLE=CCMSLIB00010136762 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136762 SCANS=7038 42.033794 3.975 44.049435 16.188 44.051655 0.572 45.057243 1.21 56.049397 2.551 57.057213 2.821 58.064995 2.182 70.064972 10.229 72.080605 100.0 72.085403 1.822 72.087791 1.51 72.089874 1.055 91.054138 1.157 128.061874 0.569 173.531174 0.507 190.07785 0.655 191.085999 0.7 203.086014 0.615 204.094193 0.814 205.101944 0.94 253.103683 0.39 254.109818 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010136763 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136763 SCANS=7039 45.131142 0.916 45.133579 1.245 58.064793 1.816 70.064949 0.866 72.080368 100.0 72.085152 3.106 72.087273 2.044 72.089836 1.233 173.526489 1.337 205.101288 1.094 406.19342 57.598999 END IONS BEGIN IONS TITLE=CCMSLIB00010136764 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136764 SCANS=7040 42.033829 1.434 44.049438 7.436 45.057232 0.734 46.065155 0.298 56.049397 0.982 57.057198 1.593 58.064995 2.147 70.064949 4.9 72.080597 100.0 72.085495 1.562 72.087822 1.815 72.08992 1.004 72.092598 0.456 91.054138 0.943 107.048927 0.281 163.030869 0.66 173.527634 0.342 204.093445 0.291 205.101654 2.025 END IONS BEGIN IONS TITLE=CCMSLIB00010136765 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136765 SCANS=7041 42.033798 3.975 44.049442 16.188 44.051655 0.572 45.057243 1.21 56.0494 2.551 57.057201 2.821 58.064995 2.182 70.064972 10.229 72.080612 100.0 72.085396 1.822 72.087791 1.51 72.089874 1.055 91.054108 1.157 128.061874 0.569 173.531174 0.507 190.07785 0.655 191.085999 0.7 203.086014 0.615 204.094193 0.814 205.101944 0.94 253.103683 0.39 254.109818 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010136766 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=MCE-DRUG NAME=toremifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 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=3 SPECTRUMID=CCMSLIB00010136766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136766 SCANS=7042 45.131142 0.916 45.133579 1.245 58.064793 1.816 70.064949 0.866 72.08036 100.0 72.085159 3.106 72.087273 2.044 72.089836 1.233 173.526489 1.337 205.101288 1.094 406.193329 57.598999 END IONS BEGIN IONS TITLE=CCMSLIB00010136767 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136767 SCANS=7043 42.033909 9.41 44.013199 0.356 44.049541 4.283 44.979416 1.254 54.033855 0.786 65.038582 3.908 66.033829 1.733 68.049385 1.536 70.028725 28.375 85.010437 0.808 87.055267 3.551 93.033508 0.626 97.039619 2.806 100.021545 0.559 101.00563 0.895 107.048988 0.971 108.06794 1.069 111.044075 2.445 112.021332 1.243 112.039268 3.254 115.050201 33.231998 115.052757 0.396 115.086563 0.696 120.044403 3.605 121.028397 3.549 121.039635 2.675 129.000397 1.455 134.059937 0.945 143.074875 0.623 143.081528 100.0 143.088043 0.699 148.039307 28.382 149.71373 0.648 149.715942 1.983 156.011429 6.703 158.02713 2.542 173.517136 1.179 173.521164 0.551 173.524734 1.853 173.529221 1.522 186.08757 18.875999 186.106735 0.671 190.0504 1.113 236.085098 0.57 254.033875 0.792 290.114166 14.607 290.15097 0.628 318.108765 1.149 345.053741 1.506 345.118805 0.752 360.064423 1.089 375.129059 1.425 388.060303 0.73 530.131348 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010136768 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136768 SCANS=7044 68.049232 1.045 70.028534 2.061 85.010307 1.16 101.00563 1.286 107.048988 1.394 108.06794 1.536 112.020966 1.142 112.039093 1.453 115.050049 10.807 121.028313 1.175 129.000397 2.09 134.059937 1.357 143.081543 100.0 148.039261 40.757999 156.011414 6.931 158.027145 3.651 173.517136 1.692 173.529221 2.185 186.08757 27.107 186.106735 0.963 190.0504 1.599 236.085098 0.819 254.033875 1.138 290.114166 20.976999 290.15097 0.902 318.108765 1.65 345.053741 2.163 345.118805 1.079 360.064423 1.564 375.129059 2.047 388.060303 1.049 530.131348 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010136769 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136769 SCANS=7045 68.049232 1.045 70.028534 2.061 85.010307 1.16 101.00563 1.286 107.048988 1.394 108.06794 1.536 112.020966 1.142 112.039093 1.453 115.050049 10.807 121.028313 1.175 129.000397 2.09 134.059937 1.357 143.081467 100.0 148.03923 40.757999 156.011169 3.085 173.529526 2.185 END IONS BEGIN IONS TITLE=CCMSLIB00010136770 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136770 SCANS=7046 143.081573 100.0 156.01152 8.912 158.027039 4.931 173.528885 3.667 186.08754 48.585999 186.106735 1.729 290.113953 25.572001 318.108887 2.964 345.054016 3.676 345.118927 1.938 375.129059 3.675 388.059448 1.883 530.131348 2.343 END IONS BEGIN IONS TITLE=CCMSLIB00010136771 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136771 SCANS=7047 143.081604 100.0 148.040527 1.528 156.011444 8.755 158.027237 4.612 173.517136 2.138 186.087601 34.240002 190.0504 2.019 236.085098 1.035 254.033875 1.437 290.114288 26.497 290.15097 1.139 318.10849 1.036 345.053497 2.732 345.118652 1.074 360.064423 1.976 388.06131 1.102 END IONS BEGIN IONS TITLE=CCMSLIB00010136772 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136772 SCANS=7048 44.049576 3.072 55.054188 23.059999 56.049496 4.887 70.064934 100.0 71.072914 14.261 86.096359 12.976 87.08036 12.422 98.059921 40.096001 130.086166 66.906998 149.713516 10.841 149.716339 31.181999 173.514984 10.254 173.521683 10.189 173.524857 18.164 173.526855 6.782 173.533813 7.561 179.085739 4.042 189.070114 3.597 204.080826 5.144 206.096252 7.067 216.080841 15.357 217.088745 9.313 231.091522 2.793 232.099701 7.763 233.107437 10.136 243.091522 4.829 260.118439 10.711 287.129639 43.549999 296.117981 4.788 312.150299 7.552 339.161346 81.231003 356.187531 11.839 378.185577 13.526 391.193207 24.607 408.219513 7.549 513.262207 11.685 533.264771 7.749 565.29303 27.614 739.396423 12.533 END IONS BEGIN IONS TITLE=CCMSLIB00010136773 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136773 SCANS=7049 55.05405 14.281 70.064919 100.0 86.096359 6.614 87.080292 12.422 98.059799 40.096001 130.086136 66.906998 173.514984 10.254 173.526352 17.722 173.533813 7.561 260.118622 10.711 287.130127 39.328999 312.150299 7.552 339.161346 81.231003 356.187531 11.839 378.185577 13.526 391.193207 24.607 408.219513 7.549 513.262207 11.685 533.264771 7.749 565.293274 27.614 739.396423 12.533 END IONS BEGIN IONS TITLE=CCMSLIB00010136774 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136774 SCANS=7050 55.05405 17.58 70.064911 81.101997 86.096359 8.143 87.080139 15.292 98.05983 49.361 130.086151 66.213997 173.52565 21.816999 260.118622 13.186 287.130066 48.416 312.150299 9.297 339.161377 100.0 378.185577 16.650999 391.193268 30.292999 408.21933 9.293 533.263 8.8 END IONS BEGIN IONS TITLE=CCMSLIB00010136775 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136775 SCANS=7051 70.06498 81.411003 173.527069 100.0 739.396423 72.306 END IONS BEGIN IONS TITLE=CCMSLIB00010136776 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136776 SCANS=7052 70.064911 100.0 87.080582 6.637 98.059731 17.431 130.086121 66.906998 173.514984 10.254 173.533813 7.561 287.130188 28.368 339.161255 36.290001 356.187531 11.839 391.193085 13.156 408.219696 7.127 513.262207 11.685 533.266418 7.749 565.293274 27.614 END IONS BEGIN IONS TITLE=CCMSLIB00010136777 PEPMASS=371.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FIACITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 INCHIAUX=GIMSJJHKKXRFGV-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136777 SCANS=7053 40.018253 0.231 41.026066 5.74 42.033886 0.456 43.029068 2.25 44.013157 0.961 44.036896 1.125 45.033367 1.968 46.028725 3.105 52.018215 16.98 55.029099 0.498 56.013103 0.226 56.036926 0.247 59.047676 0.463 59.487045 0.211 60.03186 0.227 61.044514 0.506 63.023838 0.601 66.02124 1.548 67.005226 2.102 67.02906 1.342 68.013062 1.708 68.036842 17.598 69.008301 0.168 69.020859 0.289 69.033218 1.302 69.044678 9.201 70.016045 1.587 71.023865 0.694 73.028053 1.884 83.024025 0.239 83.047729 2.498 84.031761 9.79 84.034035 0.185 87.018784 0.12 87.024185 0.123 89.039368 0.597 94.016113 0.421 95.023964 1.844 99.018845 0.349 110.034866 3.427 111.040573 0.129 111.042633 67.720001 111.046211 0.756 111.050621 0.452 111.055695 0.284 117.034233 0.993 126.029678 1.822 126.903931 1.303 127.037399 0.615 135.04483 0.818 149.704117 0.286 149.710709 0.335 149.714645 0.448 149.716705 0.278 149.718994 0.301 165.914917 0.354 167.930634 0.332 168.925812 0.879 173.520828 0.343 173.523605 0.413 177.915009 0.556 192.925842 1.477 194.941483 3.581 219.936966 1.842 220.920944 2.659 237.890533 0.486 237.903275 0.316 237.929108 0.193 237.933197 0.694 237.936234 0.58 237.942276 0.681 237.947388 100.0 237.958786 0.477 237.961533 0.739 237.965622 0.285 237.969864 0.186 238.004211 0.549 371.985504 2.74 END IONS BEGIN IONS TITLE=CCMSLIB00010136778 PEPMASS=371.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FIACITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 INCHIAUX=GIMSJJHKKXRFGV-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136778 SCANS=7054 41.025906 0.399 43.028923 1.993 44.036736 0.967 45.033348 2.609 46.028557 2.47 59.047508 0.613 61.044514 0.67 63.023838 0.797 68.036591 3.056 69.033188 1.726 69.044441 0.561 70.015808 1.103 71.023727 0.75 73.02803 2.497 83.047501 0.59 84.031471 1.866 89.039368 0.791 110.034851 0.534 111.042381 32.966 111.050888 0.599 111.055695 0.376 117.034233 1.316 126.029465 1.297 127.037041 0.519 135.04483 1.085 149.704117 0.379 149.710709 0.444 149.71936 0.399 173.520828 0.455 192.925766 0.496 194.94136 2.643 219.936981 1.421 220.920883 2.551 237.890533 0.644 237.903275 0.419 237.947357 100.0 238.004211 0.728 371.985504 3.633 END IONS BEGIN IONS TITLE=CCMSLIB00010136779 PEPMASS=371.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FIACITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 INCHIAUX=GIMSJJHKKXRFGV-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136779 SCANS=7055 45.033524 0.346 69.033318 0.385 73.028038 1.346 89.039368 0.622 117.034218 1.337 135.044846 1.102 149.704117 0.385 149.71936 0.406 237.947296 100.0 238.004257 0.74 371.985107 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010136780 PEPMASS=371.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FIACITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 INCHIAUX=GIMSJJHKKXRFGV-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136780 SCANS=7056 41.025906 1.007 43.028923 5.032 44.036736 2.442 45.033325 6.587 46.028557 6.235 59.047508 1.549 61.044514 1.692 63.023838 2.012 68.036591 7.714 69.033157 4.357 69.044441 1.415 70.015808 2.785 71.023727 1.892 73.028038 6.305 83.047501 1.488 84.031471 4.712 89.039368 1.997 110.034851 1.347 111.042381 83.219002 111.050888 1.512 111.055695 0.95 126.029465 3.275 127.037041 1.31 149.710709 1.121 173.520828 1.149 192.925766 1.251 194.94136 6.671 219.936981 3.587 220.920883 6.439 237.947464 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136781 PEPMASS=371.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FIACITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 INCHIAUX=GIMSJJHKKXRFGV-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136781 SCANS=7057 73.028008 0.615 117.034256 0.696 135.0448 0.586 237.890533 0.644 237.903275 0.419 237.947388 100.0 238.00415 0.643 371.985596 3.633 END IONS BEGIN IONS TITLE=CCMSLIB00010136782 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=MCE-DRUG NAME=TOLRESTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(F)(F)F)c2c(cc1)c(C(=S)N(C)CC(=O)O)ccc2 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136782 SCANS=7058 44.0495 1.064 44.979465 0.124 51.022953 2.284 51.751701 0.089 53.038605 0.224 56.501236 0.194 65.038521 0.212 67.255966 0.205 77.038536 1.865 79.021049 0.179 79.054153 2.212 91.054161 0.362 93.069839 0.082 95.049088 1.919 103.054161 1.444 104.016258 0.703 105.044701 0.269 105.069794 7.955 113.038559 0.112 121.064674 1.901 128.062119 0.085 132.011398 0.17 132.036972 2.229 143.029221 0.139 149.706818 0.169 149.713531 0.139 149.715851 0.469 149.71843 0.096 149.724319 0.15 150.047607 0.174 151.035309 0.128 157.010513 0.142 161.01973 0.187 162.027527 0.637 163.035355 1.013 170.0186 0.086 171.026505 1.2 172.034317 0.39 173.517853 0.195 173.522354 0.228 173.525284 0.233 175.035324 0.162 176.004562 0.085 176.009155 11.485 177.051208 0.206 180.05162 0.232 181.026001 0.644 181.046005 1.055 182.033859 5.451 187.001266 0.614 189.017151 0.159 191.04155 1.255 195.041626 0.096 199.036621 0.267 200.02919 0.146 204.991989 0.673 205.999771 0.629 206.996017 0.244 206.998322 0.163 207.007553 40.373001 207.016739 0.252 207.019043 0.296 209.032272 0.419 224.998215 9.703 225.981613 0.116 225.989456 0.107 225.992905 0.554 225.99559 0.427 226.005997 91.313004 226.016296 0.451 226.019226 0.607 226.02298 0.235 226.026718 0.122 226.034561 0.109 238.005829 0.142 239.01384 0.18 241.029312 0.08 254.001007 4.038 268.992493 0.102 269.002197 0.345 269.007446 0.516 269.010834 0.302 269.024506 100.0 269.037842 0.305 269.041656 0.765 269.046448 0.155 269.051239 0.175 269.092987 0.251 284.114716 1.403 302.12442 0.463 358.07254 3.004 358.188049 0.881 END IONS BEGIN IONS TITLE=CCMSLIB00010136783 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=MCE-DRUG NAME=TOLRESTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(F)(F)F)c2c(cc1)c(C(=S)N(C)CC(=O)O)ccc2 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136783 SCANS=7059 44.049412 1.748 79.021049 0.462 79.054001 1.325 91.054146 0.398 95.04892 0.803 103.053925 0.851 104.016197 1.811 105.069611 9.686 121.064629 4.897 132.011398 0.437 171.026749 0.688 173.517853 0.502 173.526962 0.589 180.05162 0.597 207.008057 1.12 226.006332 48.516998 254.001099 3.262 269.024719 100.0 269.092987 0.646 284.114838 3.613 302.12442 1.193 358.07254 7.738 358.188049 2.268 END IONS BEGIN IONS TITLE=CCMSLIB00010136784 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=MCE-DRUG NAME=TOLRESTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(F)(F)F)c2c(cc1)c(C(=S)N(C)CC(=O)O)ccc2 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136784 SCANS=7060 44.049412 3.143 79.020897 0.83 79.054001 2.382 91.054146 0.716 95.04892 1.443 103.053925 1.53 104.016327 2.799 105.069695 17.417999 121.064651 8.805 171.026749 1.238 173.517853 0.903 180.05162 1.073 207.008057 2.014 226.006332 87.246002 254.001099 5.865 269.024933 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136785 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=MCE-DRUG NAME=TOLRESTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(F)(F)F)c2c(cc1)c(C(=S)N(C)CC(=O)O)ccc2 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136785 SCANS=7061 104.01606 1.811 105.069466 6.278 121.064522 1.151 132.011398 0.437 173.526184 0.589 269.024567 100.0 269.092987 0.646 284.114899 3.613 302.123535 0.921 358.071655 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010136786 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=MCE-DRUG NAME=TOLRESTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(F)(F)F)c2c(cc1)c(C(=S)N(C)CC(=O)O)ccc2 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136786 SCANS=7062 79.021225 0.534 104.016258 0.987 105.069702 1.42 173.527817 0.678 269.02478 100.0 284.114746 2.455 302.125092 1.513 358.072601 9.817 358.188049 2.877 END IONS BEGIN IONS TITLE=CCMSLIB00010136787 PEPMASS=411.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vesatolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136787 SCANS=7063 42.033882 0.624 45.695576 0.547 50.015141 1.47 51.022961 40.908001 52.030754 0.521 53.038609 6.434 63.022919 0.352 65.038559 3.152 66.046394 1.125 67.054153 0.32 70.06498 2.297 77.038536 12.661 78.046356 7.341 79.054161 39.200001 79.056259 0.57 81.033447 0.299 89.038635 0.281 95.049103 55.736 95.05188 0.652 102.046371 0.487 103.054169 24.087 104.061981 13.31 105.044685 8.491 105.069763 100.0 105.073067 1.212 105.076759 1.523 105.082489 0.977 105.086143 0.893 118.064888 0.922 126.12748 1.78 130.064804 0.452 149.712723 0.408 149.715118 1.024 149.718109 0.716 152.056549 0.376 159.091721 0.239 164.056656 0.377 172.086868 0.198 173.52301 0.678 173.525696 0.618 173.530029 0.489 174.127747 2.06 175.135651 9.725 180.051743 2.633 181.05925 0.398 186.102814 0.273 199.09787 0.18 206.103943 0.698 214.096786 0.189 234.09906 2.052 235.106567 1.405 239.092667 0.47 241.108521 0.356 268.120239 0.901 284.114807 6.701 286.13089 1.428 298.130737 0.501 340.176971 2.849 355.188171 1.729 411.250366 26.455 END IONS BEGIN IONS TITLE=CCMSLIB00010136788 PEPMASS=411.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vesatolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136788 SCANS=7064 45.695576 0.61 70.064903 2.559 77.038429 1.152 79.053963 8.653 95.048874 2.203 103.054039 5.369 104.061897 2.497 105.044014 0.411 105.069656 100.0 105.077034 1.696 105.082489 1.088 105.086143 0.995 118.064888 1.027 126.12748 1.983 130.064804 0.503 152.056549 0.419 164.056656 0.42 173.521484 0.659 173.524368 0.391 173.530029 0.544 174.127655 2.295 175.135635 6.23 180.051743 2.934 181.05925 0.444 206.103943 0.778 234.09906 2.287 235.106567 1.566 239.092667 0.523 268.120239 1.004 284.115021 7.466 286.13089 1.591 298.130737 0.558 340.177002 3.174 355.188171 1.927 411.250366 29.473 END IONS BEGIN IONS TITLE=CCMSLIB00010136789 PEPMASS=411.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vesatolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136789 SCANS=7065 70.064903 2.559 77.038361 1.152 79.053955 8.653 95.048882 2.203 103.054016 5.369 104.061867 2.497 105.044014 0.411 105.069664 100.0 105.077003 1.696 105.082497 1.088 105.08622 0.995 118.064888 1.027 126.127541 0.568 130.064804 0.503 152.056549 0.419 164.056656 0.42 173.524368 0.391 175.135559 2.557 180.051788 2.934 181.05957 0.444 206.103943 0.778 234.099121 1.978 239.092667 0.523 268.120422 0.402 284.115723 1.229 END IONS BEGIN IONS TITLE=CCMSLIB00010136790 PEPMASS=411.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vesatolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136790 SCANS=7066 45.695576 2.068 105.069366 6.703 126.127289 2.023 173.521484 2.235 175.135178 1.755 284.113983 4.784 340.176453 6.366 355.187012 6.537 411.250336 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136791 PEPMASS=411.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vesatolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136791 SCANS=7067 70.064896 2.826 77.038589 0.592 79.053993 2.161 95.048836 0.523 103.054115 1.648 104.062027 0.695 105.069656 100.0 105.077072 1.805 105.082481 1.095 105.086037 0.936 126.127518 2.42 173.530029 0.664 174.127655 2.799 175.135712 7.6 180.051697 2.582 181.058914 0.521 234.099014 2.789 235.106567 1.91 268.120178 1.225 284.115082 9.107 286.13089 1.94 298.130737 0.68 340.177338 3.872 355.189423 2.168 411.252747 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010136792 PEPMASS=460.248 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=MCE-DRUG NAME=Trifarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136792 SCANS=7068 45.03347 2.151 51.139816 2.383 55.054085 2.657 57.06971 38.459999 89.038544 1.246 91.054153 4.688 95.049118 1.021 115.054092 1.586 117.057213 2.889 118.065018 9.198 119.072891 7.39 126.046341 0.958 130.065033 2.208 131.072861 2.145 132.080658 7.241 144.080704 4.301 146.096359 6.616 147.104202 21.277 149.707443 2.292 149.710907 1.209 149.713913 4.985 149.717499 6.19 149.720444 2.914 150.046326 3.21 152.061966 7.359 159.104126 2.599 169.064819 0.968 173.523346 3.722 173.526581 2.256 202.077774 3.67 215.085754 3.975 216.093338 1.085 217.101532 1.69 226.077881 4.063 227.085739 4.083 228.093552 12.767 229.101517 1.714 239.085541 1.97 241.088654 1.448 243.104706 1.079 244.088516 1.697 244.112396 1.132 252.093414 1.202 254.096542 4.194 255.080658 2.293 255.104156 1.028 256.088501 1.125 256.112 1.785 257.096436 4.528 267.104431 0.967 272.107758 2.488 274.123047 2.045 290.118225 1.05 300.102142 5.061 301.086517 13.815 303.089233 1.457 304.097534 3.507 305.104736 2.19 312.101929 0.987 316.096863 4.659 316.100128 5.936 317.105255 2.926 318.112762 26.514999 324.101532 0.977 330.113159 8.008 331.121033 3.789 342.111145 2.309 344.129272 7.623 346.144226 2.474 356.127808 2.165 358.144348 6.562 359.152496 6.954 360.160553 4.109 362.14035 4.453 372.160339 14.271 400.192383 9.819 404.185516 2.655 460.171509 2.014 460.248016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136793 PEPMASS=460.248 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=MCE-DRUG NAME=Trifarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136793 SCANS=7069 45.03347 2.151 51.139816 2.383 55.054085 2.657 57.06971 38.459999 118.065002 2.75 119.073036 2.03 131.07283 2.145 132.080566 4.766 147.10437 10.077 149.707138 2.292 149.720627 2.914 159.104004 2.389 257.09668 3.047 272.10788 2.488 274.123047 2.045 300.102081 3.658 301.086914 9.131 304.097534 3.507 305.104736 2.19 316.100128 5.936 317.105774 2.565 318.113129 16.849001 330.113281 8.008 331.121033 3.789 342.110504 2.309 344.129272 7.623 346.144226 2.474 358.144348 6.562 359.152496 6.954 360.160553 4.109 362.14035 4.453 372.161011 14.271 400.192383 9.819 404.185516 2.655 460.171509 2.014 460.248016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136794 PEPMASS=460.248 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=MCE-DRUG NAME=Trifarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136794 SCANS=7070 45.03347 5.592 55.054085 6.908 57.06971 100.0 118.065002 7.15 119.073036 5.279 131.07283 5.577 132.080566 12.393 147.10437 26.201 149.720627 7.577 159.104004 6.211 257.09668 7.922 272.10788 6.469 274.123047 5.316 300.102081 9.512 301.086914 23.742001 304.097534 9.117 305.104736 5.694 316.100128 15.433 317.105774 6.668 318.113129 43.810001 330.113281 20.823 331.121033 9.851 342.110504 6.004 344.129272 19.82 346.144226 6.432 358.144348 17.062 359.152496 18.08 360.160553 10.683 362.14035 11.577 372.161011 37.105999 400.192383 25.528999 404.185516 6.905 END IONS BEGIN IONS TITLE=CCMSLIB00010136795 PEPMASS=460.248 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=MCE-DRUG NAME=Trifarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136795 SCANS=7071 51.139816 2.383 149.707138 2.292 460.171509 2.014 460.248016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136796 PEPMASS=460.248 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=MCE-DRUG NAME=Trifarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136796 SCANS=7072 45.03347 5.592 55.0541 6.908 57.069706 100.0 118.065277 7.15 119.073036 5.279 131.07283 5.577 132.080536 12.393 147.10437 26.201 159.104004 6.211 257.096527 7.922 272.10788 6.469 274.123047 5.316 300.101868 9.512 301.086884 23.742001 304.097321 9.117 316.100433 15.433 317.105774 6.668 318.11322 43.810001 330.113007 20.823 331.121033 9.851 342.110504 6.004 344.129089 19.82 346.144348 6.432 358.144135 17.062 359.153076 18.08 360.16037 10.683 362.140839 11.577 372.160919 37.105999 400.192383 25.528999 404.185516 6.905 END IONS BEGIN IONS TITLE=CCMSLIB00010136797 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136797 SCANS=7073 41.038643 0.944 42.033928 0.686 44.049526 0.098 45.033535 1.283 54.03389 0.1 54.468822 1.021 54.472157 0.785 55.041683 0.133 55.054226 0.47 56.049461 9.277 57.069805 0.229 58.065105 3.756 65.358559 0.183 67.054176 0.699 68.049393 0.721 69.069786 0.243 70.065071 4.8 72.080673 5.928 72.085571 0.189 80.049484 0.212 82.065063 0.801 83.073051 0.298 84.080704 100.0 84.083015 0.252 84.085999 1.715 84.089897 1.283 84.092453 0.936 84.095795 0.337 84.099297 0.217 86.096344 16.573999 86.101646 0.184 93.044678 0.086 98.096382 4.081 98.984116 3.426 102.091286 5.95 110.096405 1.515 111.05529 0.128 112.10743 0.099 112.112022 87.967003 112.114189 0.095 112.116585 0.169 112.119576 1.248 112.130249 0.733 112.135254 0.244 114.091278 0.249 120.044418 0.135 121.050804 1.24 124.999771 3.915 128.107056 0.25 130.122665 16.921 136.015884 0.582 138.071426 0.684 139.061386 0.551 145.039658 1.321 146.047363 0.097 147.055222 0.171 149.045853 0.591 149.698212 0.085 149.704163 0.143 149.707642 0.183 149.71489 0.74 149.717743 0.634 149.721802 0.201 149.727188 0.175 149.72966 0.127 150.102463 0.753 152.047028 0.181 157.07605 0.157 162.066391 0.296 164.047211 0.476 167.06041 0.092 170.071915 0.22 171.055527 0.347 172.050735 4.928 173.058517 1.104 173.520935 0.416 173.523438 0.43 173.526154 0.395 173.529404 0.348 173.532562 0.281 182.057968 1.677 184.050934 0.289 184.086975 0.336 185.071167 0.986 186.06633 0.259 192.07869 0.628 196.087372 0.33 198.066544 1.5 199.074478 0.38 202.097382 0.511 210.066162 0.114 210.077164 0.169 210.089142 25.938 210.098267 0.119 210.100525 0.122 212.08226 10.392 222.077576 0.247 224.082443 14.489 236.082825 0.19 238.07077 0.193 238.099152 1.978 240.088501 27.552 241.096497 0.219 250.107712 0.243 252.087753 1.671 252.113968 6.534 254.104523 1.25 264.087494 0.211 266.10437 15.017 268.083496 1.258 268.120209 1.218 278.105835 0.312 280.088287 0.546 280.120117 17.327 283.156067 0.425 289.146118 0.662 294.09906 0.626 294.136261 0.527 306.135834 0.368 308.11496 0.72 323.162567 0.351 351.193054 1.247 379.131897 1.698 405.148041 0.931 419.163239 1.582 462.206329 0.307 490.23584 46.516998 490.402039 0.347 588.213135 7.129 END IONS BEGIN IONS TITLE=CCMSLIB00010136798 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136798 SCANS=7074 42.034119 0.203 54.468822 1.021 54.472157 0.785 55.054214 0.47 56.049446 9.277 57.069805 0.229 58.065098 3.756 65.358559 0.183 67.054169 0.699 68.049393 0.57 69.069786 0.243 70.065071 4.8 72.080673 5.928 72.085571 0.189 80.049484 0.212 82.065048 0.801 83.073051 0.298 84.080696 100.0 84.085999 1.715 84.089897 1.283 84.092453 0.936 84.095795 0.337 84.099297 0.217 86.096344 16.573999 86.101646 0.184 98.096382 4.081 98.984085 0.459 102.091286 5.95 110.096405 1.515 112.112022 87.967003 112.119576 1.248 112.130249 0.733 112.135254 0.244 114.091278 0.249 121.050804 1.24 124.999832 2.674 128.107056 0.25 130.122681 16.921 136.015884 0.582 138.071426 0.684 139.061386 0.551 145.039963 0.394 149.045853 0.591 149.715698 0.202 150.102463 0.753 162.066391 0.296 164.047211 0.476 170.071915 0.22 171.055618 0.3 172.050919 4.362 173.058563 1.104 173.520935 0.416 173.525421 0.395 173.529404 0.348 173.532562 0.281 182.058075 1.677 184.050934 0.289 184.086899 0.238 185.071274 0.986 186.06633 0.259 192.07872 0.628 196.087372 0.33 198.066544 1.5 199.074478 0.38 202.097382 0.511 210.089233 9.381 212.082336 10.392 222.077576 0.247 224.082443 14.489 236.082825 0.19 238.07077 0.193 238.099152 1.978 240.088623 27.552 241.096497 0.219 250.107712 0.243 252.087753 1.671 252.113968 6.534 254.104523 1.25 264.087494 0.211 266.10437 15.017 268.083588 1.258 268.120209 1.218 278.105835 0.312 280.088287 0.546 280.120117 17.327 283.156067 0.425 289.146118 0.662 294.09906 0.626 294.136261 0.527 306.135834 0.368 308.11496 0.72 323.162567 0.351 351.193054 1.247 379.131927 1.698 405.148041 0.931 419.163239 1.582 462.206329 0.307 490.23584 46.516998 490.402039 0.347 588.213135 7.129 END IONS BEGIN IONS TITLE=CCMSLIB00010136799 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136799 SCANS=7075 42.034119 0.203 55.054214 0.47 56.049446 9.277 57.069805 0.229 58.065098 3.756 67.054169 0.699 68.049393 0.57 69.069786 0.243 70.065071 4.8 72.080673 5.928 72.085571 0.189 80.049484 0.212 82.065048 0.801 83.073051 0.298 84.080696 100.0 84.085999 1.715 84.089897 1.283 84.092453 0.936 84.095795 0.337 84.099297 0.217 86.096344 16.573999 86.101646 0.184 98.096382 4.081 98.984085 0.459 102.091286 5.95 110.096405 1.515 112.112038 87.967003 112.119576 1.248 112.130249 0.733 112.135254 0.244 114.091278 0.249 121.050804 1.24 124.999832 2.674 128.107056 0.25 130.122696 16.921 136.015884 0.582 138.071426 0.684 139.061386 0.551 145.039963 0.394 149.045853 0.591 150.102158 0.32 162.066391 0.296 164.047211 0.476 170.071915 0.22 171.055618 0.3 172.050919 4.362 173.058563 1.104 173.520645 0.345 173.529404 0.348 182.058075 1.677 184.050934 0.289 184.086899 0.238 185.071274 0.986 186.06633 0.259 192.079025 0.424 196.087372 0.33 198.066544 1.5 199.074478 0.38 210.089462 7.646 212.082336 10.392 222.077576 0.247 224.082443 14.489 236.082825 0.19 238.07077 0.193 238.099152 1.978 240.088654 27.552 241.096497 0.219 250.107712 0.243 252.087753 1.671 252.113968 6.534 254.104523 1.25 264.087494 0.211 266.10437 15.017 268.083588 1.258 268.120209 1.218 278.105835 0.312 280.088287 0.546 280.120148 17.327 283.156067 0.425 294.09906 0.626 294.136261 0.527 306.135834 0.368 308.11496 0.72 323.162567 0.351 351.193481 1.047 379.132507 0.418 405.148376 0.78 419.165833 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010136800 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136800 SCANS=7076 54.468906 2.195 54.472317 1.688 72.080635 1.558 84.080673 6.193 86.096306 3.982 98.096352 0.425 112.111977 27.603001 112.119576 0.436 130.122574 4.361 150.102585 1.62 173.525421 0.85 173.532135 0.604 192.078522 1.349 202.097382 1.098 210.089203 20.167 240.088089 3.291 266.104187 0.654 280.119507 3.272 289.146118 1.422 351.192688 2.681 379.131775 3.65 405.147736 2.001 419.162781 3.4 462.206329 0.659 490.235748 100.0 490.401825 0.746 588.211121 0.89 END IONS BEGIN IONS TITLE=CCMSLIB00010136801 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136801 SCANS=7077 54.468636 1.498 54.47197 2.275 65.358559 0.61 112.111282 1.107 149.715698 0.676 173.521179 1.39 173.533035 0.848 210.088486 6.444 490.235962 100.0 490.402374 0.707 588.213257 23.802999 END IONS BEGIN IONS TITLE=CCMSLIB00010136802 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136802 SCANS=7078 42.034119 0.203 55.054214 0.47 56.04945 9.277 57.069805 0.229 58.065098 3.756 67.054169 0.699 68.049393 0.57 69.069786 0.243 70.065071 4.8 72.080673 5.928 72.085571 0.189 80.049484 0.212 82.065048 0.801 83.073051 0.298 84.080704 100.0 84.085999 1.715 84.089897 1.283 84.092453 0.936 84.095795 0.337 84.099297 0.217 86.096352 16.573999 86.101646 0.184 98.096382 4.081 98.984085 0.459 102.091286 5.95 110.096405 1.515 112.112038 87.967003 112.119576 1.248 112.130249 0.733 112.135254 0.244 114.091278 0.249 121.050804 1.24 124.999832 2.674 128.107056 0.25 130.122696 16.921 136.015884 0.582 138.071426 0.684 139.061386 0.551 145.039963 0.394 149.045853 0.591 150.102158 0.32 162.066391 0.296 164.047211 0.476 170.071915 0.22 171.055618 0.3 172.050919 4.362 173.058563 1.104 173.520645 0.345 182.058075 1.677 184.050934 0.289 184.086899 0.238 185.071274 0.986 186.06633 0.259 192.079025 0.424 196.087372 0.33 198.066544 1.5 199.074478 0.38 210.089462 7.646 212.082336 10.392 222.077576 0.247 224.082443 14.489 236.082825 0.19 238.07077 0.193 238.099152 1.978 240.088654 27.552 241.096497 0.219 250.107712 0.243 252.087753 1.671 252.113922 6.534 254.104523 1.25 264.087494 0.211 266.10437 15.017 268.083588 1.258 268.120209 1.218 278.105835 0.312 280.088287 0.546 280.120148 17.327 283.156067 0.425 294.09906 0.626 294.136261 0.527 306.135834 0.368 308.11496 0.72 323.162567 0.351 351.193481 1.047 379.132507 0.418 405.148376 0.78 419.165833 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010136803 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136803 SCANS=7079 54.468906 2.195 54.472317 1.688 72.080635 1.558 84.080673 6.193 86.096306 3.982 98.096352 0.425 112.111969 27.603001 112.119576 0.436 130.122574 4.361 150.102585 1.62 173.532135 0.604 192.078522 1.349 202.097382 1.098 210.089203 20.167 240.088089 3.291 266.104187 0.654 280.119507 3.272 289.146118 1.422 351.192688 2.681 379.131775 3.65 405.147736 2.001 419.162781 3.4 462.206329 0.659 490.235687 100.0 490.401825 0.746 588.211121 0.89 END IONS BEGIN IONS TITLE=CCMSLIB00010136804 PEPMASS=588.213 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=MCE-DRUG NAME=Barasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O INCHI=InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) INCHIAUX=GBJVVSCPOBPEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136804 SCANS=7080 54.468636 1.498 54.47197 2.275 65.358559 0.61 112.111282 1.107 149.715698 0.676 173.521179 1.39 210.088486 6.444 490.235901 100.0 490.402374 0.707 588.213257 23.802999 END IONS BEGIN IONS TITLE=CCMSLIB00010136805 PEPMASS=597.14 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=MCE-DRUG NAME=PCI-27483 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2 INCHI=InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1 INCHIAUX=WDJHHCAKBRKCLW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136805 SCANS=7081 149.70372 14.863 149.711105 27.884001 149.715637 79.147003 149.718567 28.367001 149.724808 23.743999 149.731873 9.797 173.51506 22.433001 173.521255 47.300999 173.523834 50.165001 173.527023 49.502998 173.532532 31.000999 310.100433 21.452 313.098053 23.204 327.125366 27.958 338.094055 59.811001 354.087311 21.948 355.119537 100.0 371.114227 39.652 401.124146 22.707001 597.141907 48.980999 END IONS BEGIN IONS TITLE=CCMSLIB00010136806 PEPMASS=597.14 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=MCE-DRUG NAME=PCI-27483 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2 INCHI=InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1 INCHIAUX=WDJHHCAKBRKCLW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136806 SCANS=7082 173.51506 22.433001 173.521194 47.300999 173.524246 48.944 173.527405 49.502998 173.532532 31.000999 310.100433 21.452 313.098053 23.204 327.125366 27.958 338.094055 59.811001 354.087311 21.948 355.119537 100.0 371.114227 39.652 401.124146 22.707001 597.141907 48.980999 END IONS BEGIN IONS TITLE=CCMSLIB00010136807 PEPMASS=597.14 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=MCE-DRUG NAME=PCI-27483 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2 INCHI=InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1 INCHIAUX=WDJHHCAKBRKCLW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136807 SCANS=7083 173.51506 22.433001 173.524246 48.944 310.100433 21.452 313.098053 23.204 327.125366 27.958 338.094055 59.811001 354.087311 21.948 355.119324 100.0 371.114227 39.652 END IONS BEGIN IONS TITLE=CCMSLIB00010136809 PEPMASS=597.14 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=MCE-DRUG NAME=PCI-27483 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2 INCHI=InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1 INCHIAUX=WDJHHCAKBRKCLW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136809 SCANS=7085 173.521194 49.273998 173.532532 32.293999 355.119781 100.0 401.124146 23.653999 END IONS BEGIN IONS TITLE=CCMSLIB00010136812 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136812 SCANS=7088 42.033951 0.137 61.024673 0.085 65.038582 0.091 66.046471 0.094 69.766747 0.21 70.016541 0.163 70.019539 0.168 80.049461 0.102 92.049377 0.119 93.057289 0.482 98.015167 0.094 106.064392 0.205 123.022858 0.094 139.054276 0.085 146.015274 0.072 149.038666 0.143 149.70578 0.124 149.710739 0.1 149.71196 0.093 149.715012 0.445 149.717758 0.424 149.720978 0.153 149.723099 0.081 149.725647 0.077 150.046478 0.318 151.054352 0.082 152.062012 0.626 153.057251 0.085 161.038696 0.193 163.054276 0.725 164.049515 0.141 164.062073 0.339 165.069931 0.187 166.065186 0.178 167.072891 0.107 169.064865 0.269 173.038879 0.115 173.520294 0.195 173.521866 0.227 173.5242 0.241 173.526581 0.101 173.528824 0.205 174.04657 0.643 175.041824 0.452 175.054367 0.455 176.062164 1.192 177.057388 0.807 178.065216 0.109 179.060593 0.081 179.073029 0.186 185.038727 0.478 186.033997 0.119 186.046555 0.347 187.018524 0.104 187.041748 0.132 187.054352 4.363 188.026199 0.14 188.049606 1.357 188.062134 1.365 189.057388 0.453 189.069946 4.941 190.065186 1.384 190.077744 0.148 191.072968 0.594 192.057053 0.093 192.068039 0.188 192.080597 0.079 193.064865 0.667 193.076187 0.251 193.088379 0.091 194.060089 0.449 194.083923 0.182 198.046448 0.17 199.041763 0.617 199.054337 0.12 200.026093 0.202 200.049576 0.308 200.062057 0.209 201.033997 0.295 201.057388 2.37 201.06987 0.136 202.041931 0.112 202.052841 0.14 202.065216 1.751 203.060623 0.273 203.073044 7.321 204.055893 0.146 204.068314 0.097 204.080917 1.008 205.075867 0.198 206.083664 0.083 207.068161 0.068 210.034012 0.211 211.041916 0.564 212.049698 5.458 213.021591 0.177 213.034119 0.294 213.044861 0.175 213.057495 2.237 214.041916 0.122 214.053085 0.135 214.059113 0.078 214.065323 13.566 214.077393 0.089 215.037094 0.091 215.060623 0.732 215.073135 3.184 216.068436 0.608 216.080963 9.389 217.052231 0.106 217.064926 0.094 217.076233 0.475 217.088776 10.3 217.095093 0.106 218.060242 0.605 218.084061 1.107 218.096619 0.553 219.06813 0.073 219.08046 0.082 219.091751 0.577 220.075851 0.686 220.099594 0.114 223.031082 0.158 224.026291 0.194 225.034134 0.252 225.057541 0.435 226.02919 0.124 226.042053 0.331 226.052734 0.685 226.065338 0.324 227.03717 0.317 227.060516 1.168 227.073105 1.022 228.045029 0.491 228.055756 0.262 228.068359 3.017 228.080948 0.303 229.052902 4.597 229.076218 4.964 229.088913 0.156 230.084061 0.418 231.091721 0.184 232.09964 0.623 234.091537 0.576 235.062912 0.141 236.026398 0.279 237.034164 1.46 237.044724 0.082 238.041977 10.016 238.052689 0.076 239.037247 0.45 239.0495 0.088 239.060516 0.763 240.045044 0.182 240.057373 0.121 240.068344 1.502 241.068771 0.077 241.076157 6.715 242.06044 0.208 242.077393 0.164 242.083984 11.542 243.077103 0.205 243.080017 0.106 243.086456 0.281 243.091812 24.563999 243.103592 0.089 243.106461 0.175 244.075928 0.383 244.084961 0.248 244.087738 0.197 244.099579 32.380001 244.110992 0.169 244.11441 0.229 244.118546 0.096 244.128769 0.135 245.071075 0.884 245.107452 0.599 247.086685 0.096 250.029755 0.084 250.041901 1.627 251.037186 0.272 251.049713 4.311 252.045013 0.899 252.057526 3.969 253.052734 0.844 253.064697 0.324 254.03685 0.094 254.060333 0.082 255.032166 0.108 255.068329 1.725 259.086426 0.15 260.09436 0.237 261.102448 0.105 262.041901 1.191 263.03717 7.354 263.049866 0.214 264.044983 2.705 264.057373 0.513 265.052826 1.06 266.060486 0.753 267.068451 1.507 273.042786 0.184 276.045197 0.372 277.052948 3.162 278.060791 7.208 278.998688 0.223 279.034485 0.131 279.040192 0.423 279.045197 0.266 279.050323 0.769 279.054443 0.581 279.061523 0.94 279.068573 100.0 279.082886 0.511 279.086578 0.614 279.091827 0.257 279.096771 0.158 279.101532 0.082 279.139465 0.19 280.004364 0.379 280.020447 0.391 280.048309 0.737 280.052765 0.216 280.058228 0.496 280.061951 0.522 280.069031 0.997 280.076447 76.649002 280.090332 0.277 280.094727 0.483 280.099762 0.14 280.104858 0.106 280.148651 0.421 280.168732 0.149 281.047882 0.167 281.084229 0.108 283.063324 2.636 295.063446 5.433 296.071045 1.193 312.066528 3.539 359.061462 37.792 END IONS BEGIN IONS TITLE=CCMSLIB00010136813 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136813 SCANS=7089 70.016541 0.267 70.020943 0.222 106.064392 0.337 173.520294 0.321 173.522308 0.374 173.525787 0.372 173.528824 0.336 216.081085 0.267 229.052994 0.833 238.042191 4.115 243.092072 0.928 244.099869 5.166 244.128769 0.222 245.107559 0.534 251.050034 0.256 252.057449 1.546 253.063522 0.495 262.041992 0.359 264.056854 0.593 265.052948 1.049 278.061371 1.02 278.998688 0.366 279.040192 0.696 279.068878 65.306 279.139465 0.313 280.004364 0.624 280.020447 0.644 280.048309 1.212 280.07663 100.0 280.148651 0.693 280.168732 0.245 295.064026 1.524 312.066559 5.822 359.061462 62.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010136814 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136814 SCANS=7090 70.016541 0.267 70.020943 0.222 173.520294 0.321 173.522308 0.374 173.525787 0.372 173.528214 0.316 216.081085 0.267 229.052994 0.833 238.042191 4.115 243.092072 0.928 244.099869 5.166 244.128769 0.222 245.107559 0.534 251.050034 0.256 252.057449 1.546 253.063522 0.495 262.041992 0.359 264.056854 0.593 265.052948 1.049 278.061371 1.02 278.998688 0.366 279.040192 0.696 279.068878 65.306 279.139465 0.313 280.004364 0.624 280.020447 0.644 280.048309 1.212 280.07663 100.0 280.148651 0.693 280.168732 0.245 295.064026 1.524 312.066559 5.822 359.06189 2.383 END IONS BEGIN IONS TITLE=CCMSLIB00010136815 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136815 SCANS=7091 106.064392 0.542 173.529404 0.541 280.07724 0.99 359.061432 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136816 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136816 SCANS=7092 70.016663 0.243 173.520294 0.321 216.081085 0.267 229.05307 0.833 238.042068 4.115 243.091827 0.928 244.099716 5.141 245.107239 0.534 252.057312 1.546 253.0634 0.495 262.041656 0.336 264.056885 0.588 265.052765 1.049 278.061005 0.951 279.068573 65.306 279.139465 0.313 280.003418 0.615 280.019653 0.471 280.076385 100.0 280.148651 0.693 280.168732 0.245 295.06369 1.524 312.066284 5.822 359.061554 2.383 END IONS BEGIN IONS TITLE=CCMSLIB00010136817 PEPMASS=359.062 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=MCE-DRUG NAME=Etoricoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136817 SCANS=7093 106.064392 0.542 173.529404 0.541 280.07724 0.99 359.061432 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136818 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136818 SCANS=7094 40.354904 0.334 40.357082 0.506 41.038643 1.708 42.033894 0.054 50.015141 0.5 51.022961 4.741 53.002197 0.116 54.010036 0.197 55.017857 0.213 55.054226 0.076 56.049377 0.128 62.015102 0.606 63.022907 5.008 64.030777 0.052 65.038536 41.416 65.040665 0.485 69.069885 0.05 75.022888 0.054 77.038544 0.069 79.054153 0.161 80.049202 0.146 82.064728 8.545 82.07058 0.191 82.073349 0.224 84.080414 1.024 89.038528 0.274 90.046402 0.103 91.039459 0.046 91.046326 0.113 91.049385 0.184 91.054054 100.0 91.057152 1.034 91.060074 1.293 91.064064 1.099 91.067146 0.569 91.071114 0.226 95.049088 0.185 98.096146 0.496 103.054123 0.126 104.049454 0.049 105.069817 1.047 115.054161 1.434 117.057213 0.318 117.069809 1.782 118.065071 0.129 120.080467 0.415 130.065048 0.116 131.072617 0.057 132.080643 1.329 133.088379 0.146 146.096161 0.203 149.713699 0.086 149.716324 0.21 160.075699 0.153 160.111969 0.813 172.111725 0.356 173.518433 0.129 173.521027 0.16 173.524063 0.16 173.526703 0.137 174.127747 3.527 175.134949 0.594 256.132904 0.131 271.14389 0.264 282.073853 0.127 363.206451 23.541 363.311707 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010136819 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136819 SCANS=7095 40.354904 0.554 40.357082 0.839 56.049339 0.212 65.03833 2.554 80.049202 0.242 82.064728 14.17 82.07058 0.316 82.073349 0.372 84.080368 1.698 91.046989 0.187 91.053848 100.0 91.060158 2.143 91.064064 1.823 91.067062 0.944 91.071114 0.375 98.096046 0.822 117.069809 0.215 120.0802 0.688 132.080475 1.655 133.088379 0.243 146.096085 0.337 160.111771 0.897 172.111725 0.59 173.518433 0.215 173.520889 0.265 173.52713 0.228 174.12764 2.331 175.134949 0.985 256.132904 0.217 271.14389 0.437 282.073853 0.21 363.206451 39.037998 363.311707 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010136820 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136820 SCANS=7096 56.049339 0.212 65.038376 2.554 80.049202 0.242 82.064865 9.544 84.080482 1.484 91.046989 0.187 91.05394 100.0 91.060043 1.477 91.064301 1.421 91.067024 0.944 91.071411 0.375 98.096146 0.822 117.069809 0.215 120.080452 0.338 132.080612 1.655 146.096405 0.217 160.11203 0.379 172.111725 0.168 173.518433 0.215 174.127884 1.627 282.074738 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010136821 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136821 SCANS=7097 40.354904 1.42 40.357082 2.148 82.064636 1.162 91.053764 4.11 173.520691 0.679 173.52713 0.583 363.206451 100.0 363.311707 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010136822 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136822 SCANS=7098 65.038162 0.901 82.064636 17.094999 82.07058 0.382 82.073349 0.449 84.080269 2.048 91.053726 100.0 91.060242 2.586 91.063881 2.199 91.067116 0.825 91.070808 0.436 98.095924 0.778 120.080078 0.83 132.080276 1.387 133.088379 0.293 146.095871 0.407 160.111664 1.082 172.111725 0.712 173.521118 0.285 174.127487 2.812 175.134949 1.188 256.132904 0.262 271.14389 0.528 282.072876 0.226 363.206604 6.995 END IONS BEGIN IONS TITLE=CCMSLIB00010136823 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136823 SCANS=7099 56.049339 0.212 65.038383 2.554 80.049202 0.242 82.064865 9.544 84.080482 1.484 91.046989 0.187 91.05394 100.0 91.060043 1.477 91.064301 1.421 91.067024 0.944 91.071411 0.375 98.096146 0.822 117.069809 0.215 120.080452 0.338 132.080612 1.655 146.096405 0.217 160.11203 0.379 172.111725 0.168 173.518433 0.215 174.127884 1.627 282.074738 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010136824 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136824 SCANS=7100 40.354904 1.42 40.357082 2.148 82.064636 1.162 91.053764 4.11 173.52713 0.583 363.206421 100.0 363.311707 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010136825 PEPMASS=363.207 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=MCE-DRUG NAME=Levetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1 INCHIAUX=LQQIVYSCPWCSSD-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136825 SCANS=7101 65.038162 0.901 82.064613 17.094999 82.07058 0.382 82.073349 0.449 84.080269 2.048 91.053711 100.0 91.060242 2.586 91.063881 2.199 91.067116 0.825 91.070808 0.436 98.095924 0.778 120.080078 0.83 132.080276 1.387 133.088379 0.293 146.095871 0.407 160.111664 1.082 172.111725 0.712 173.521118 0.285 174.127426 2.812 175.134949 1.188 256.132904 0.262 271.14389 0.528 282.072876 0.226 363.206482 6.995 END IONS BEGIN IONS TITLE=CCMSLIB00010136826 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136826 SCANS=7102 41.038597 0.495 43.017681 0.202 44.013111 0.231 44.049576 0.161 44.519299 0.162 45.033421 0.262 48.27544 0.112 55.017685 2.145 55.054153 1.017 56.049408 0.263 58.065235 0.136 65.038574 0.173 66.536949 0.231 66.540474 0.163 67.054077 0.465 69.033356 2.137 69.06974 5.999 70.065025 1.007 72.044182 0.611 73.028145 2.103 84.08075 0.13 89.038559 0.108 91.05426 1.829 95.049179 0.178 98.059906 8.252 100.0392 1.714 101.023132 2.415 112.075554 0.688 115.05426 1.846 116.06208 0.133 128.062073 0.884 129.069931 0.116 139.05426 0.154 141.069962 0.418 145.064789 0.146 149.709518 0.147 149.711884 0.211 149.713425 0.602 149.716537 0.643 149.719696 0.301 149.722305 0.162 150.046509 0.257 151.054184 0.385 152.062073 12.138 152.06575 0.133 153.069962 0.144 154.077805 0.136 155.085464 0.527 163.054367 0.284 164.062119 0.174 165.069946 24.320999 165.078323 0.186 165.08226 0.38 166.07785 1.32 167.077332 0.127 167.085571 25.450001 167.093979 0.139 169.064926 1.299 169.101212 0.524 173.518921 0.186 173.522415 0.353 173.524582 0.364 173.527496 0.289 176.062225 5.997 177.070038 8.224 178.065887 0.281 178.068573 0.422 178.070038 0.586 178.074158 0.747 178.07782 82.974998 178.081955 0.225 178.085159 0.293 178.087143 0.566 178.089554 0.154 178.092438 0.13 179.060394 0.202 179.080872 0.1 179.085602 13.126 179.104111 0.258 181.101212 0.674 187.054413 0.291 188.062012 0.165 189.069946 0.471 190.077881 0.544 191.085678 2.343 192.09343 2.059 193.090347 0.474 193.093002 0.294 193.096085 0.109 193.101288 79.628998 193.109604 0.183 193.11171 0.403 193.114594 0.145 193.143021 0.54 195.080627 0.456 196.112167 1.082 200.062057 0.114 201.070099 0.192 202.077881 0.679 203.085663 0.277 204.093475 0.384 205.077148 0.241 205.101395 1.208 206.109207 0.648 208.112228 0.686 210.128311 0.358 215.085602 0.142 216.093231 0.278 219.117188 0.387 220.088379 0.133 221.096313 0.131 221.132736 4.285 231.117294 2.157 232.112823 0.22 248.143631 0.348 249.127686 4.224 260.108276 0.219 266.087372 0.718 266.132385 0.184 266.137207 0.493 266.154175 100.0 266.167419 0.592 266.170685 0.597 266.175568 0.145 266.205963 0.406 266.221954 0.688 267.158142 0.17 278.118195 0.402 278.154327 0.834 295.1698 1.975 312.196808 0.33 320.164978 2.151 330.149078 1.228 348.123352 0.16 348.159576 10.389 366.169861 5.677 394.201294 1.355 412.211914 5.594 END IONS BEGIN IONS TITLE=CCMSLIB00010136827 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136827 SCANS=7103 41.038513 0.495 43.017681 0.202 44.013031 0.23 45.033379 0.262 55.017651 2.145 55.054035 1.017 56.049297 0.263 66.536339 0.231 66.540474 0.163 67.053955 0.465 69.033211 2.137 69.069595 5.999 70.064796 0.546 72.044144 0.611 73.028114 2.103 91.054344 0.227 98.059761 8.252 100.039169 1.714 101.023109 2.415 112.075401 0.688 115.054092 0.299 152.062027 0.201 155.085358 0.527 165.069855 24.320999 165.08226 0.38 166.07782 0.294 167.085526 25.450001 169.101105 0.524 173.518921 0.186 173.523788 0.344 173.527756 0.289 177.07016 0.454 178.077728 31.476 178.080887 0.147 179.085526 13.126 179.104111 0.258 181.101135 0.674 191.085709 1.232 192.093353 1.252 193.101242 79.628998 193.143021 0.54 195.080505 0.318 196.112137 1.082 203.085663 0.208 204.093536 0.21 205.078201 0.206 205.101532 1.193 206.109192 0.648 208.112167 0.686 210.12851 0.358 216.093094 0.278 219.117203 0.337 221.132889 4.285 231.117493 2.157 232.112823 0.22 248.143677 0.348 249.127792 4.224 260.108276 0.219 266.087372 0.718 266.154266 100.0 266.205963 0.406 266.221954 0.688 267.158478 0.17 278.118469 0.402 278.154419 0.834 295.1698 1.975 312.196808 0.33 320.1651 2.151 330.149078 1.228 348.123352 0.16 348.159607 10.389 366.169861 5.677 394.201294 1.355 412.211914 5.594 END IONS BEGIN IONS TITLE=CCMSLIB00010136828 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136828 SCANS=7104 41.038513 0.622 43.017681 0.253 44.013031 0.289 45.033379 0.329 55.017651 2.693 55.054035 1.277 56.049297 0.331 67.053955 0.585 69.033211 2.684 69.069595 7.533 70.064796 0.685 72.044144 0.767 73.028114 2.641 91.054344 0.285 98.059761 10.363 100.039001 2.153 101.023056 3.033 112.075401 0.864 115.054092 0.375 152.062027 0.252 155.085358 0.662 165.069824 30.542999 165.08226 0.477 166.07782 0.369 167.08548 31.959999 169.101105 0.658 173.527756 0.363 177.07016 0.57 178.077728 39.528999 179.085526 16.483999 179.104111 0.324 181.101135 0.847 191.085709 1.547 192.093353 1.573 193.101227 100.0 193.143021 0.678 195.080505 0.4 196.112137 1.359 203.085663 0.262 204.093536 0.263 205.078201 0.259 205.101273 1.498 206.109192 0.814 208.112167 0.861 210.12851 0.449 216.093094 0.349 219.117126 0.424 221.132797 5.381 231.117325 0.974 232.112823 0.277 248.143677 0.437 249.12674 0.389 260.108276 0.275 266.154358 8.296 278.154419 1.047 END IONS BEGIN IONS TITLE=CCMSLIB00010136829 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136829 SCANS=7105 66.536301 0.236 100.039253 0.351 165.070343 0.273 167.086899 0.281 173.523788 0.353 193.101456 1.393 205.101761 0.445 221.132904 1.521 231.117325 0.939 249.127609 2.598 266.087219 0.608 266.154114 100.0 266.205963 0.417 266.221741 0.668 295.169678 2.031 312.197174 0.278 320.164917 1.261 330.148956 0.772 348.159363 10.684 366.169861 5.838 394.201355 1.394 412.211853 5.753 END IONS BEGIN IONS TITLE=CCMSLIB00010136830 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136830 SCANS=7106 66.536369 0.231 66.540474 0.163 100.039505 0.756 101.023376 0.518 165.07048 0.736 167.086349 0.759 173.518921 0.186 178.080887 0.147 179.085434 0.323 193.101593 4.144 205.10173 1.067 219.11731 0.228 221.132996 3.644 231.117615 2.157 249.127975 4.224 266.087494 0.718 266.154419 100.0 266.222137 0.688 267.158478 0.17 278.118469 0.402 295.169952 1.971 312.196503 0.33 320.165222 2.151 330.14917 1.228 348.123352 0.16 348.159943 7.012 366.16983 1.341 394.201202 0.669 412.212311 0.824 END IONS BEGIN IONS TITLE=CCMSLIB00010136831 PEPMASS=420.159 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=MCE-DRUG NAME=CHIR-124 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 INCHI=InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 INCHIAUX=MOVBBVMDHIRCTG-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136831 SCANS=7107 41.038631 2.62 42.033802 8.053 46.682961 1.869 51.022934 0.838 53.038517 6.162 54.033817 1.703 55.054066 5.345 56.049221 7.38 58.028393 32.067001 65.038559 1.547 66.046326 1.385 67.041603 0.989 67.053917 2.903 68.049133 8.67 69.056992 4.558 77.03849 1.152 79.054008 19.73 80.049225 3.138 81.057251 0.91 81.06955 32.512001 82.064728 21.972 91.05394 3.106 92.049408 3.066 93.05719 0.788 93.069595 2.929 94.064941 3.323 95.048882 3.232 95.072662 3.001 96.080299 2.15 108.080406 4.534 110.096199 100.0 110.098434 1.681 110.100769 0.98 110.109528 1.478 119.060104 1.5 131.060364 6.927 133.075974 1.081 146.071259 0.868 149.69899 0.558 149.703049 1.289 149.706329 0.755 149.709869 1.544 149.712234 0.666 149.715302 3.844 149.71701 3.781 149.719376 2.336 149.72113 1.053 149.724304 1.354 149.730377 1.099 154.005402 0.962 159.055099 6.007 173.520294 3.281 173.52211 1.388 173.524612 3.716 173.526978 1.977 218.008469 25.691 246.03978 31.549 258.090088 0.989 266.047943 0.678 267.079529 0.785 268.074646 3.283 276.03244 0.656 282.066711 1.14 293.059601 0.596 296.058685 4.409 300.1008 2.499 301.108215 1.473 303.043243 1.495 307.050476 1.363 308.05838 1.176 310.062927 1.644 311.069305 11.441 320.058533 1.031 321.053711 11.563 334.061371 0.791 335.069305 43.360001 337.085358 1.404 403.060699 1.709 403.132355 5.67 420.158722 81.408997 END IONS BEGIN IONS TITLE=CCMSLIB00010136832 PEPMASS=420.159 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=MCE-DRUG NAME=CHIR-124 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 INCHI=InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 INCHIAUX=MOVBBVMDHIRCTG-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136832 SCANS=7108 42.03363 4.537 46.682961 2.295 53.038296 1.942 55.05394 6.565 56.049137 9.065 58.028393 39.389999 67.05381 3.566 68.049042 10.65 69.056862 5.599 79.053741 14.27 80.049019 3.074 81.069389 39.937 82.064629 26.99 91.053833 3.815 93.069519 3.598 94.064697 1.677 95.048668 3.245 95.072357 2.605 96.080299 2.641 108.080269 5.57 110.095955 90.914001 110.109528 1.815 119.059952 1.843 159.054703 2.946 173.520096 4.03 173.526978 2.429 218.008469 31.558001 246.03978 38.754002 296.058685 5.416 300.1008 3.07 301.108215 1.809 307.050476 1.674 308.05838 1.445 310.063507 2.019 311.069275 14.054 321.05368 12.481 335.069305 53.261002 337.085541 1.724 403.060699 2.099 403.132355 6.964 420.158722 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136833 PEPMASS=420.159 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=MCE-DRUG NAME=CHIR-124 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 INCHI=InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 INCHIAUX=MOVBBVMDHIRCTG-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136833 SCANS=7109 42.03363 4.99 53.038296 2.136 55.05394 7.221 56.049137 9.971 58.028393 43.327 67.05381 3.923 68.049042 11.714 69.056862 6.158 79.053741 15.696 80.049019 3.381 81.069389 43.928001 82.064629 29.687 91.053833 4.197 93.069519 3.958 94.064697 1.844 95.048668 3.569 95.072357 2.866 96.080299 2.905 108.080269 6.126 110.095879 100.0 110.109528 1.996 119.059952 2.027 159.054703 3.24 173.520096 4.433 296.058685 5.957 300.1008 3.377 301.108215 1.99 307.050476 1.841 308.05838 1.589 310.063507 2.221 311.069275 15.458 321.05368 13.729 335.069305 58.584 337.085541 1.897 403.132355 7.66 420.159119 4.835 END IONS BEGIN IONS TITLE=CCMSLIB00010136834 PEPMASS=420.159 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=MCE-DRUG NAME=CHIR-124 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 INCHI=InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 INCHIAUX=MOVBBVMDHIRCTG-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136834 SCANS=7110 46.682961 2.295 110.096458 13.727 173.526978 2.429 218.008469 31.558001 246.03978 38.754002 403.060699 2.099 420.158691 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136835 PEPMASS=420.159 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=MCE-DRUG NAME=CHIR-124 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 INCHI=InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 INCHIAUX=MOVBBVMDHIRCTG-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136835 SCANS=7111 42.033676 4.843 53.03825 2.136 55.053955 7.221 56.049156 9.971 58.028408 43.207001 67.053825 3.923 68.049072 11.714 69.056885 5.296 79.053764 15.696 80.049072 2.113 81.06942 43.928001 82.064659 29.687 91.053864 4.197 93.069595 3.958 94.064621 1.844 95.048759 3.112 95.072357 2.866 96.08033 2.905 108.080276 6.126 110.095932 100.0 110.109528 1.996 119.059952 2.027 159.054657 3.24 173.520096 4.433 296.058746 4.84 300.101349 2.305 301.108368 1.982 307.050659 1.841 310.062744 1.967 311.069244 12.308 321.053741 12.888 335.069366 55.583 337.08548 1.888 403.13205 7.66 420.160004 4.835 END IONS BEGIN IONS TITLE=CCMSLIB00010136836 PEPMASS=433.193 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=MCE-DRUG NAME=dapt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 INCHI=InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 INCHIAUX=DWJXYEABWRJFSP-XOBRGWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136836 SCANS=7112 42.033833 0.145 44.049461 9.386 44.05162 0.269 50.015144 0.138 51.004097 0.088 51.022949 5.315 53.038597 1.79 55.017872 0.074 57.013496 0.198 57.069725 0.071 63.022865 0.07 65.038597 0.038 75.004036 0.048 77.019615 0.047 77.038521 21.413 77.041161 0.203 78.04641 0.117 79.045746 0.066 79.050507 0.102 79.054161 92.594002 79.056236 1.243 79.058983 0.181 79.060814 0.082 79.063423 0.07 79.06768 0.05 79.075287 0.037 79.103249 0.036 81.013443 0.101 81.03347 0.101 83.029099 0.04 95.049095 21.226 95.051933 0.215 95.054642 0.035 101.019661 0.359 105.044701 3.41 106.065048 10.32 106.068329 0.123 106.072182 0.108 107.029068 0.297 107.042336 0.047 107.045357 0.129 107.049088 31.811001 107.052803 0.325 107.055443 0.116 107.085274 0.099 118.065056 0.083 119.085564 0.156 127.035255 4.655 127.037537 0.04 132.081085 0.077 135.019882 0.127 135.025894 0.043 135.029221 0.095 135.034592 0.113 135.037811 0.584 135.043991 100.0 135.046371 1.26 135.04895 0.731 135.052399 0.488 135.055328 0.172 135.056976 0.039 135.060501 0.075 135.063263 0.183 135.067932 0.181 135.075027 0.077 149.713684 0.1 149.715515 0.263 152.041626 0.395 152.047501 0.374 152.070557 57.296001 152.081451 0.978 152.093063 0.379 152.099731 0.415 152.107864 0.162 153.054749 0.062 173.518112 0.081 173.52124 0.09 173.523529 0.126 173.526749 0.039 173.531281 0.069 198.051544 0.066 198.072632 3.952 226.067917 4.507 331.125885 0.152 359.121765 0.078 377.131622 1.578 END IONS BEGIN IONS TITLE=CCMSLIB00010136837 PEPMASS=433.193 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=MCE-DRUG NAME=dapt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 INCHI=InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 INCHIAUX=DWJXYEABWRJFSP-XOBRGWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136837 SCANS=7113 42.033764 0.23 44.049393 16.381001 44.05162 0.47 57.069725 0.124 79.053993 7.513 95.048897 1.125 106.064949 12.459 106.072182 0.188 107.048943 13.15 107.056221 0.202 107.085274 0.172 119.085564 0.272 127.035217 5.461 132.081085 0.134 135.019806 0.221 135.043915 41.5 135.052628 0.852 135.056259 0.125 135.063187 0.32 135.067932 0.315 135.075027 0.134 152.041626 0.689 152.047501 0.653 152.070557 100.0 152.081451 1.707 152.093063 0.661 152.099731 0.724 152.107864 0.282 173.518112 0.141 173.52124 0.158 173.531281 0.121 198.051544 0.115 198.072662 6.897 226.067917 7.866 331.125885 0.266 359.121765 0.136 377.131622 2.754 END IONS BEGIN IONS TITLE=CCMSLIB00010136838 PEPMASS=433.193 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=MCE-DRUG NAME=dapt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 INCHI=InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 INCHIAUX=DWJXYEABWRJFSP-XOBRGWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136838 SCANS=7114 42.033764 0.555 44.049385 39.472 44.05162 1.133 44.052776 0.976 57.069725 0.298 79.053978 18.103001 95.048897 2.711 106.064888 30.02 106.071976 0.453 107.048943 31.687 107.056221 0.486 107.085274 0.415 119.085243 0.408 127.035194 13.16 132.081085 0.323 135.019806 0.533 135.043884 100.0 135.052612 2.053 135.063187 0.771 135.067932 0.76 135.075027 0.323 152.070511 3.302 173.52124 0.381 198.072067 0.694 END IONS BEGIN IONS TITLE=CCMSLIB00010136839 PEPMASS=433.193 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=MCE-DRUG NAME=dapt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 INCHI=InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 INCHIAUX=DWJXYEABWRJFSP-XOBRGWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136839 SCANS=7115 44.049538 0.563 79.055016 0.114 106.065163 6.196 119.085838 0.269 135.04425 4.335 135.056259 0.125 152.041733 0.689 152.047623 0.653 152.070663 100.0 152.093735 0.382 152.09967 0.687 152.107986 0.282 173.531281 0.121 198.051544 0.115 198.072784 2.669 226.067978 6.277 331.125885 0.266 359.121765 0.136 377.131622 2.754 END IONS BEGIN IONS TITLE=CCMSLIB00010136840 PEPMASS=433.193 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=MCE-DRUG NAME=dapt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 INCHI=InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 INCHIAUX=DWJXYEABWRJFSP-XOBRGWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136840 SCANS=7116 44.049397 1.577 106.064896 9.916 106.072426 0.164 107.049019 0.141 119.085487 0.291 127.036079 0.138 135.0439 9.45 135.052673 0.166 152.041504 0.589 152.047226 0.336 152.07045 100.0 152.081451 1.828 152.092682 0.707 152.099777 0.775 152.107742 0.298 173.518112 0.151 198.072632 7.383 226.067856 8.42 377.131653 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010136841 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136841 SCANS=7117 41.038635 4.339 50.015099 2.377 51.022934 1.938 52.030766 28.611 53.038601 2.627 55.054234 19.204 65.038528 10.661 66.046349 1.29 67.041595 1.761 67.054161 37.342999 68.049355 46.014999 70.065086 2.014 77.025917 1.104 77.038536 1.166 78.03376 4.401 79.041588 28.242001 79.054184 1.144 80.049423 3.074 80.062027 0.94 82.064972 15.918 86.059761 9.536 86.096008 3.714 90.033791 0.92 91.041588 4.662 91.054176 1.198 92.036827 11.465 92.049385 2.259 93.044662 5.466 93.057251 9.382 93.069809 6.024 94.028709 1.261 95.049095 1.452 95.060356 0.931 95.085449 94.319 96.04435 5.57 97.052132 2.427 98.059929 0.983 105.044678 2.354 106.052467 10.29 106.065086 0.925 110.059853 7.938 117.044571 1.136 117.057251 1.627 118.05246 100.0 118.056313 1.295 119.060303 22.778 120.044319 15.767 120.068123 35.073002 131.06041 1.194 132.06813 0.919 132.080917 1.494 133.075867 2.581 134.047424 12.942 134.059937 3.273 136.063004 1.344 146.047394 34.108002 147.055176 6.417 148.063034 77.915001 149.070908 19.400999 149.1073 2.52 149.706665 1.538 149.710266 0.913 149.713791 1.663 149.715424 5.694 149.718414 1.539 149.720779 2.337 149.727295 1.546 159.055313 0.86 160.063156 2.205 160.075729 1.759 161.070892 79.609001 162.078766 1.085 163.050171 1.691 163.086578 7.75 172.063156 2.611 173.51506 2.424 173.517487 3.609 173.522018 5.559 173.523849 5.704 173.527328 5.063 173.534088 2.867 175.050278 28.396999 175.086746 1.389 176.058151 7.166 177.065857 4.896 177.102097 3.619 178.07373 2.633 185.070999 3.889 186.078827 1.222 188.070496 2.344 189.065842 32.740002 190.073669 9.497 191.081436 62.792999 197.071091 1.039 199.086548 0.88 200.058243 1.743 203.081573 10.741 205.075943 0.909 205.097183 13.484 214.073822 1.313 215.081848 9.536 217.097275 3.122 227.08165 1.354 229.097244 3.044 241.063873 2.549 243.112946 1.537 285.159912 80.570999 303.169373 2.413 326.116547 3.845 352.201447 2.566 END IONS BEGIN IONS TITLE=CCMSLIB00010136842 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136842 SCANS=7118 67.053963 25.566999 68.049156 61.993999 82.064781 29.242001 86.059647 33.026001 86.096008 12.862 95.085213 49.667 110.059486 7.277 149.71489 6.857 161.070786 19.607 173.51506 8.395 173.517487 12.501 173.522034 19.252001 173.524597 19.754999 173.528381 17.535999 173.530029 11.706 173.534088 9.928 177.065842 10.478 177.101959 12.124 188.070496 8.119 189.065857 36.462002 190.073608 12.486 191.081268 40.015999 203.081665 16.466999 205.097 20.445 215.082413 9.871 241.063873 8.828 285.160065 100.0 303.169373 8.358 326.116547 13.316 352.201447 8.887 END IONS BEGIN IONS TITLE=CCMSLIB00010136843 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136843 SCANS=7119 67.053963 41.241001 68.049225 100.0 82.064857 47.168999 86.059723 24.162001 86.096153 19.031 95.085266 80.114998 149.71489 11.061 161.070786 31.627001 173.51506 13.541 173.524841 10.234 173.534088 16.014999 177.065842 16.902 189.065933 58.814999 190.073608 20.139999 191.081421 64.549004 203.081665 26.561001 215.082413 15.923 END IONS BEGIN IONS TITLE=CCMSLIB00010136844 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136844 SCANS=7120 68.049042 34.280998 82.064667 18.028999 86.05954 33.026001 86.095871 12.862 95.085052 18.115999 110.059486 7.277 173.517487 12.501 173.527954 17.535999 177.101959 12.124 188.070496 8.119 189.065521 9.372 191.080978 22.101 205.096985 20.445 241.063873 8.828 285.160004 100.0 303.169373 8.358 326.115875 13.316 352.201447 8.887 END IONS BEGIN IONS TITLE=CCMSLIB00010136845 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136845 SCANS=7121 86.059944 38.210999 173.522034 87.128998 173.524521 89.402 173.530029 52.974998 205.097046 33.472 285.160339 100.0 326.117279 57.307999 END IONS BEGIN IONS TITLE=CCMSLIB00010136846 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136846 SCANS=7122 67.053993 36.133999 68.04924 100.0 82.064865 57.041 86.05983 20.423 95.085289 62.458 161.070587 33.605999 173.524841 16.343 189.066086 46.049 190.073563 17.179001 191.081497 57.942001 203.081604 29.934999 END IONS BEGIN IONS TITLE=CCMSLIB00010136847 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136847 SCANS=7123 68.049057 30.23 82.06469 14.948 86.059502 27.725 86.095856 12.815 95.084969 14.25 110.059486 7.277 173.517487 12.501 177.101974 9.157 189.065475 8.15 191.080826 20.013 205.096954 17.631001 241.06395 7.924 285.159851 100.0 303.169342 8.358 326.116638 13.316 352.201447 8.887 END IONS BEGIN IONS TITLE=CCMSLIB00010136848 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136848 SCANS=7124 86.059898 38.210999 173.530029 52.974998 205.097046 33.472 285.160858 100.0 326.116791 57.307999 END IONS BEGIN IONS TITLE=CCMSLIB00010136849 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136849 SCANS=7125 43.017918 0.55 46.778053 0.148 51.022972 0.238 51.034733 0.148 53.038631 0.532 55.017887 0.244 55.054276 0.57 57.033451 6.433 58.932655 1.102 59.940498 0.732 61.010666 0.526 63.02298 0.262 63.997738 0.702 65.038582 0.836 67.054253 0.763 75.93531 0.156 77.038559 0.193 79.021141 3.326 79.054237 0.905 81.033463 0.641 88.075554 0.596 89.038589 0.284 91.05423 12.419 93.069908 0.202 94.041275 0.26 95.049156 0.894 102.046425 0.308 103.054214 1.69 105.033493 0.177 105.044739 0.14 105.069885 2.165 105.928177 0.201 107.049156 1.594 115.054245 16.518999 115.05629 0.202 116.062065 6.334 117.069893 1.365 119.085617 0.369 123.938843 0.35 127.05423 0.206 128.062057 2.598 129.069885 7.078 130.077728 1.441 131.049179 5.709 131.085556 9.347 132.057022 1.485 133.064789 15.098 137.954391 2.223 139.054352 0.347 140.062088 0.214 141.069916 7.406 142.077805 0.472 143.049133 0.21 143.060471 0.191 143.085556 0.761 144.057022 14.708 144.093307 0.615 145.064819 3.532 145.101196 0.515 146.072723 0.668 147.08049 0.352 149.702789 0.196 149.710602 0.328 149.713821 0.37 149.716476 0.591 149.724808 0.313 149.727798 0.192 152.062088 0.332 153.069931 1.016 154.077698 0.658 155.06044 0.312 155.964905 0.712 157.064865 6.134 157.101273 0.212 158.057465 0.313 158.072678 9.949 159.072754 0.393 159.08049 71.574997 159.084091 0.17 159.088242 0.535 159.09053 0.232 159.114304 0.799 159.116913 0.72 161.059875 0.132 161.096161 6.272 165.070053 0.184 169.065018 0.173 169.076187 1.588 169.101425 0.932 170.072708 0.388 171.080612 2.243 172.088409 9.686 173.09671 0.32 173.521835 0.308 173.524704 0.318 173.528366 0.308 181.944427 1.785 185.096375 0.728 187.102005 0.416 187.111862 63.330002 187.119736 0.262 187.12175 0.443 187.124527 0.164 199.954987 2.333 204.138474 100.0 204.14743 0.319 204.149841 0.379 204.152771 0.161 215.96907 0.459 242.154465 0.3 260.139679 0.464 260.164856 73.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010136850 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136850 SCANS=7126 43.017918 0.55 55.054283 0.57 57.033451 6.433 61.010677 0.526 67.054291 0.763 79.02108 3.326 79.054329 0.368 88.075554 0.596 91.054237 2.174 103.054123 0.44 105.069939 2.165 107.049126 0.619 115.054352 1.087 116.061966 0.428 117.069931 1.233 119.085854 0.369 123.938843 0.35 129.069855 1.315 131.049179 3.145 131.085571 6.883 132.057175 0.841 133.064789 15.098 137.954361 2.223 141.069931 2.94 144.057022 4.888 144.093246 0.615 145.064835 3.532 146.0728 0.668 154.077667 0.622 155.964859 0.712 157.064941 1.342 158.057465 0.313 158.072617 9.026 159.080505 62.188999 159.114304 0.799 161.096176 6.272 169.076172 1.056 169.101532 0.932 170.072617 0.388 171.080765 0.652 172.088409 9.686 173.09671 0.32 173.521576 0.308 173.528366 0.308 181.944427 1.785 185.096451 0.728 187.111938 20.820999 199.954987 2.333 204.138504 100.0 215.96907 0.459 242.154465 0.3 260.139679 0.464 260.164856 73.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010136851 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136851 SCANS=7127 57.033371 8.771 133.064621 6.546 137.95433 16.801001 155.964996 6.316 159.080582 33.022999 161.096146 7.109 173.521225 2.592 181.944443 2.489 187.111954 54.847 204.138672 100.0 260.164825 4.368 END IONS BEGIN IONS TITLE=CCMSLIB00010136852 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136852 SCANS=7128 43.017918 0.885 55.054283 0.916 57.033501 10.344 61.010677 0.846 67.054291 1.227 79.021072 5.348 79.054329 0.592 91.054237 3.496 103.054123 0.707 105.069939 3.481 107.049126 0.996 115.054352 1.748 116.061966 0.688 117.069931 1.982 119.085854 0.593 123.938843 0.563 129.069855 2.114 131.049179 5.058 131.085571 11.068 132.057175 1.353 133.064804 24.278 137.954468 1.337 141.069931 4.728 144.057022 7.86 144.093246 0.989 145.064835 5.68 146.0728 1.074 154.077667 0.999 157.064941 2.158 158.057465 0.503 158.072617 14.514 159.08049 100.0 159.114304 1.284 161.096191 2.494 169.076172 1.698 169.101974 0.612 170.072617 0.624 171.080765 1.049 172.088409 15.576 185.096451 1.171 187.111923 33.480999 204.138901 1.747 END IONS BEGIN IONS TITLE=CCMSLIB00010136853 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136853 SCANS=7129 57.033562 1.614 79.02121 2.029 88.075645 0.606 133.06485 1.02 137.954376 0.833 155.964676 0.444 159.08078 2.69 161.096268 5.112 169.10141 1.219 173.096893 0.418 173.521896 0.403 181.944382 1.502 187.111923 6.461 199.954971 3.05 204.138458 100.0 215.96907 0.6 260.164734 96.495003 END IONS BEGIN IONS TITLE=CCMSLIB00010136854 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136854 SCANS=7130 57.033344 3.514 79.020996 1.966 88.075485 0.596 133.064713 1.697 137.954346 2.223 155.964783 0.575 159.08049 6.148 161.096115 6.272 169.10144 0.725 173.096512 0.31 173.528366 0.308 181.944443 1.785 187.111938 13.507 199.955002 1.004 204.138519 100.0 242.154465 0.3 260.139679 0.464 260.16507 34.075001 END IONS BEGIN IONS TITLE=CCMSLIB00010136855 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136855 SCANS=7131 43.017918 0.885 55.054283 0.916 57.033527 10.344 61.010677 0.846 67.054291 1.227 79.021179 5.348 79.054329 0.592 91.054237 3.496 103.054123 0.707 105.069939 3.481 107.049126 0.996 115.054352 1.748 116.061966 0.688 117.069931 1.982 119.085854 0.593 123.938843 0.563 129.069855 2.114 131.049194 5.058 131.085587 11.068 132.057175 1.353 133.064819 24.278 137.954544 1.337 141.069931 4.728 144.057037 7.86 144.093246 0.989 145.064896 5.68 146.0728 1.074 154.077667 0.999 157.064941 2.158 158.057465 0.503 158.072647 14.514 159.080505 100.0 159.114304 1.284 161.096191 2.494 169.076187 1.698 169.101974 0.612 170.072617 0.624 171.080765 1.049 172.088425 15.576 185.096451 1.171 187.111923 33.480999 204.138901 1.747 END IONS BEGIN IONS TITLE=CCMSLIB00010136856 PEPMASS=260.164 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=MCE-DRUG NAME=Ramelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1 INCHI=InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=YLXDSYKOBKBWJQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136856 SCANS=7132 57.03334 3.514 79.020996 1.966 88.075485 0.596 133.064713 1.697 137.954376 2.223 155.964813 0.575 159.080505 6.148 161.096115 6.272 169.10144 0.725 173.096512 0.31 173.528366 0.308 181.944504 1.785 187.111938 13.507 199.955185 1.004 204.138519 100.0 242.154465 0.3 260.139679 0.464 260.16507 34.075001 END IONS BEGIN IONS TITLE=CCMSLIB00010136857 PEPMASS=384.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calpain inhibitor I [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 INCHIAUX=FMYKJLXRRQTBOR-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136857 SCANS=7133 41.038643 1.87 42.033913 0.255 43.017891 0.581 43.054291 1.941 44.049526 15.709 46.028812 0.214 55.054249 1.571 56.049511 0.57 58.065155 0.418 60.044353 0.29 69.069817 0.529 79.054222 0.468 81.069809 1.818 83.08548 0.845 86.092674 0.272 86.096359 100.0 86.098793 1.455 86.101776 1.315 86.105782 1.458 86.108459 0.818 86.112251 0.473 98.096397 0.613 99.080399 0.349 100.112045 1.877 114.127464 0.249 116.106987 6.271 128.10701 6.517 139.123016 0.129 142.122665 4.733 144.101929 0.954 149.712402 0.229 149.715363 0.453 149.718353 0.364 156.102005 4.336 168.174759 0.238 173.524994 0.34 173.529419 0.252 181.17012 0.288 183.185745 0.91 211.180771 0.825 227.212082 3.86 229.138779 0.298 229.19136 52.956001 229.21109 0.91 229.232468 0.28 229.245407 0.407 241.191071 0.415 255.206879 0.443 269.186249 19.312 269.211884 0.297 277.083374 0.214 283.202148 1.459 328.074554 0.533 366.276764 0.286 384.285309 1.263 END IONS BEGIN IONS TITLE=CCMSLIB00010136858 PEPMASS=384.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calpain inhibitor I [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 INCHIAUX=FMYKJLXRRQTBOR-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136858 SCANS=7134 41.038574 0.535 43.017811 0.529 43.054256 0.751 44.049431 5.138 55.054081 0.397 60.044334 0.3 69.069725 0.366 81.069641 0.884 83.085411 0.415 86.096298 100.0 86.101814 1.358 86.105782 1.507 86.108459 0.846 86.112251 0.488 98.096359 0.422 99.080299 0.234 100.111961 1.002 114.127357 0.257 116.106949 2.761 128.106995 4.727 142.122711 3.762 156.10199 3.874 168.174911 0.245 173.524673 0.261 173.529419 0.26 183.185501 0.395 211.18074 0.852 227.212158 3.989 229.138779 0.308 229.19136 54.727001 229.21109 0.94 229.232468 0.289 229.245407 0.42 241.191071 0.429 255.206879 0.458 269.186249 19.957001 269.211884 0.307 277.083374 0.221 283.202148 1.507 328.074554 0.551 366.276764 0.296 384.285309 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010136859 PEPMASS=384.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calpain inhibitor I [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 INCHIAUX=FMYKJLXRRQTBOR-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136859 SCANS=7135 41.038574 0.535 43.017811 0.529 43.054256 0.751 44.049423 5.138 55.054081 0.397 60.044334 0.3 69.069725 0.366 81.069641 0.884 83.085411 0.415 86.09623 100.0 86.102173 0.942 86.105766 1.507 86.108307 0.846 86.112251 0.488 98.096359 0.422 99.080299 0.234 100.111961 1.002 114.127357 0.257 116.10685 2.761 128.106949 4.163 142.122696 3.762 168.174911 0.245 173.524673 0.261 277.083374 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010136860 PEPMASS=384.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calpain inhibitor I [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 INCHIAUX=FMYKJLXRRQTBOR-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136860 SCANS=7136 86.096336 100.0 86.101601 1.346 86.105782 0.987 86.108559 0.781 116.106956 2.507 128.107056 2.724 156.101883 3.207 173.529114 0.425 183.185333 0.564 211.18074 1.394 227.211838 3.505 229.191162 89.478996 229.21109 1.537 229.232468 0.473 229.245407 0.687 241.191116 0.701 255.206696 0.749 269.186096 32.630001 269.211884 0.503 283.201813 2.465 328.074005 0.901 366.275604 0.452 384.285309 2.134 END IONS BEGIN IONS TITLE=CCMSLIB00010136861 PEPMASS=384.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Calpain inhibitor I [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 INCHIAUX=FMYKJLXRRQTBOR-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136861 SCANS=7137 44.049587 0.275 86.096344 100.0 86.1017 1.429 86.105797 1.051 86.108574 0.816 116.10704 2.835 128.10701 4.972 142.122849 0.313 156.102036 4.075 173.529755 0.241 183.185654 0.415 211.180725 0.789 227.212326 4.196 229.138779 0.324 229.191589 46.926998 241.19101 0.253 255.207077 0.461 269.186707 7.144 283.202942 0.672 328.075378 0.384 366.277863 0.311 END IONS BEGIN IONS TITLE=CCMSLIB00010136862 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136862 SCANS=7138 41.038712 0.534 42.033947 0.352 43.029224 1.82 43.041817 0.098 44.037071 0.164 44.049629 1.352 50.015144 0.115 51.022968 0.852 53.002258 0.194 53.038715 1.7 54.010075 0.069 55.017925 0.524 55.054371 0.463 56.016682 0.178 56.020119 0.166 56.049603 0.231 58.028896 0.13 58.052647 0.131 58.065273 0.205 59.048111 2.246 60.044491 0.645 60.055653 6.082 62.015114 0.148 63.022926 0.846 65.038574 16.938999 65.041191 0.074 66.046387 0.606 67.054276 1.024 68.049545 18.837 68.053207 0.254 68.058044 0.161 69.033722 0.132 69.05735 0.487 70.056091 0.209 70.065186 60.341 70.068924 0.917 70.072128 0.54 70.074226 0.509 70.076836 0.208 70.079559 0.108 71.036682 0.209 71.049248 0.734 72.055725 0.73 73.063538 3.891 77.038757 0.108 79.054184 0.271 80.049484 0.111 81.033607 2.576 81.069855 0.516 83.060448 0.355 84.044495 0.189 84.068375 0.298 85.064865 1.118 85.076141 0.598 85.782127 0.187 85.788963 0.183 86.060272 0.127 86.071411 0.596 87.079208 2.858 88.039429 0.301 89.03849 0.066 91.040939 0.307 91.050995 0.068 91.05426 62.048 91.056801 0.371 91.05941 1.091 91.06469 0.492 91.067703 0.5 91.071594 0.222 93.033524 0.048 93.044777 0.287 93.069984 0.563 94.041298 1.736 95.049271 0.585 95.060509 0.664 96.044525 1.48 97.076172 2.321 98.060196 0.266 99.091919 0.135 100.075821 0.397 100.087006 0.135 101.047318 1.733 101.09491 0.365 107.049164 0.329 109.047234 0.399 109.060379 0.06 109.064911 77.425003 109.068726 0.134 109.072083 0.43 109.078804 0.664 109.082428 0.676 109.08754 0.244 109.092125 0.126 110.071426 8.896 110.078041 0.134 110.08065 0.106 111.026558 0.366 111.044037 0.133 111.070038 0.172 111.079292 8.447 112.086998 2.349 113.059853 4.876 113.070755 0.685 114.046082 0.082 114.055107 3.631 117.069794 0.104 118.073402 0.117 119.040398 0.251 119.060547 45.749001 119.065437 0.075 119.076447 0.38 119.080475 0.354 119.086502 0.182 120.05764 0.347 121.065025 0.504 127.062675 0.125 127.086769 0.606 127.09816 0.276 128.048386 0.152 128.070724 23.858 128.081085 0.116 128.093048 0.193 129.078598 1.224 129.102417 0.111 130.086411 1.373 132.080811 0.248 139.009018 0.099 139.02153 6.06 149.714203 0.105 149.716568 0.184 154.097641 0.134 154.97789 0.161 154.986404 0.642 154.992661 0.392 155.016403 100.0 155.031006 0.076 155.040176 0.693 155.046097 0.771 155.054855 0.312 155.063156 0.175 155.080994 0.175 157.031845 0.103 160.112198 0.091 164.037933 1.316 170.092514 0.211 172.043121 0.374 172.108063 0.139 173.027115 0.299 173.092194 0.33 173.521378 0.043 173.524368 0.125 177.033539 0.218 187.118622 0.416 188.107407 0.276 188.12706 0.345 192.03299 0.087 223.091629 0.111 224.074387 84.628998 224.095413 0.901 224.12616 0.548 224.141342 0.264 224.155502 0.159 242.048569 0.745 249.069748 0.159 251.085129 0.387 252.069397 0.572 266.096222 1.244 269.095886 0.346 283.120544 0.304 284.095337 10.057 284.12384 0.115 301.121948 3.466 309.091644 0.143 326.116974 6.642 326.150543 0.107 326.163422 0.1 343.017426 0.159 343.04483 0.572 343.064514 0.36 343.143188 90.416 343.220825 0.464 343.241699 0.71 343.27002 0.285 343.296448 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010136863 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136863 SCANS=7139 41.03878 0.534 42.033978 0.352 43.029224 1.82 43.041817 0.098 44.037071 0.164 44.049629 1.352 53.002251 0.194 53.038723 1.7 55.017971 0.524 55.054371 0.463 56.016682 0.178 56.020119 0.166 56.049603 0.231 58.028896 0.13 58.052647 0.131 58.065273 0.205 59.048111 2.246 60.044495 0.645 60.055653 6.082 65.038704 4.225 67.054291 1.024 68.049561 18.837 68.053207 0.254 68.058044 0.161 69.033722 0.132 69.05735 0.487 70.056091 0.209 70.065186 60.341 70.068924 0.917 70.072128 0.54 70.074226 0.509 70.076836 0.208 70.079559 0.108 71.036682 0.209 71.049248 0.734 72.055725 0.73 73.063538 3.891 77.038757 0.108 80.049484 0.111 81.033607 2.576 81.07003 0.11 83.060448 0.355 84.044495 0.189 84.068375 0.298 85.064865 1.118 85.076141 0.598 85.782127 0.187 85.788963 0.183 86.060272 0.127 86.071411 0.596 87.079208 2.858 88.039429 0.301 91.040939 0.307 91.054367 62.048 91.05941 1.091 91.06469 0.492 91.067703 0.5 91.071594 0.222 93.044952 0.287 93.069984 0.563 95.049347 0.585 95.060509 0.664 96.044533 1.48 97.076172 2.321 98.060196 0.266 99.091919 0.135 100.075844 0.397 100.087006 0.135 101.047318 1.733 101.09491 0.365 107.049393 0.124 109.047234 0.399 109.06498 77.425003 109.072083 0.43 109.078804 0.664 109.082428 0.676 109.08754 0.244 109.092125 0.126 110.071434 8.896 110.078041 0.134 110.08065 0.106 111.026558 0.366 111.070213 0.172 111.079292 8.447 112.086998 2.349 113.059853 4.876 113.070755 0.685 114.046082 0.082 114.055183 3.631 117.069794 0.104 118.073402 0.117 119.040398 0.251 119.060616 45.749001 119.076447 0.38 119.080475 0.354 119.086502 0.182 120.057724 0.347 121.065025 0.504 127.062675 0.125 127.086769 0.606 127.09816 0.276 128.048386 0.152 128.07074 23.858 128.081085 0.116 128.093048 0.193 129.078598 1.224 129.102417 0.111 130.086411 1.373 132.080811 0.248 139.009018 0.099 139.02153 6.06 154.097641 0.134 154.97789 0.161 154.986404 0.642 154.992661 0.392 155.016418 100.0 155.031006 0.076 155.040176 0.693 155.046097 0.771 155.054855 0.312 155.063156 0.175 155.080994 0.175 157.031845 0.103 160.112198 0.091 164.037933 1.316 170.092514 0.211 172.043121 0.374 172.108063 0.139 173.027115 0.299 173.092194 0.33 173.524353 0.125 177.033539 0.218 187.118622 0.416 188.107407 0.276 188.12706 0.345 192.03299 0.087 223.091629 0.111 224.074387 84.628998 224.095413 0.901 224.12616 0.548 224.141342 0.264 224.155502 0.159 242.048569 0.745 249.069748 0.159 251.085129 0.387 252.069397 0.572 266.096222 1.244 269.095886 0.346 283.120544 0.304 284.095337 10.057 284.12384 0.115 301.121948 3.466 309.091644 0.143 326.116974 6.642 326.150543 0.107 326.163422 0.1 343.017426 0.159 343.04483 0.572 343.064514 0.36 343.143188 90.416 343.220825 0.464 343.241699 0.71 343.27002 0.285 343.296448 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010136864 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136864 SCANS=7140 41.038773 0.69 42.033974 0.455 43.029232 2.351 43.041817 0.127 44.037071 0.211 44.049629 1.746 53.002251 0.251 53.038723 2.196 55.017971 0.676 55.054352 0.598 56.049603 0.299 58.028896 0.168 58.052647 0.169 58.065254 0.264 59.048069 2.901 60.044498 0.833 60.055733 6.722 65.038696 5.456 67.054291 1.323 68.049561 24.329 68.053162 0.329 68.058044 0.208 69.033722 0.17 69.057358 0.629 70.065193 77.934998 70.068863 1.184 70.072151 0.698 70.074188 0.658 70.076836 0.269 71.036682 0.27 71.049248 0.948 72.055725 0.943 73.063538 5.025 77.038757 0.14 80.049484 0.143 81.033607 3.327 81.07003 0.142 83.060455 0.459 84.044487 0.193 84.068352 0.386 85.064873 1.443 85.076126 0.772 86.060074 0.165 86.071388 0.77 87.079208 2.17 88.039467 0.295 91.040878 0.397 91.054344 80.139999 91.059456 1.409 91.06469 0.635 91.067673 0.646 91.071594 0.287 93.044853 0.37 93.070007 0.727 95.049339 0.756 95.060493 0.857 96.044533 1.911 97.076187 2.719 98.060265 0.33 99.091774 0.175 100.075851 0.513 100.087006 0.175 101.047318 2.238 101.094879 0.457 107.049393 0.161 109.047234 0.515 109.064972 100.0 109.078804 0.857 109.082413 0.873 109.087593 0.316 109.092125 0.163 110.071419 11.49 110.078041 0.174 110.080559 0.137 111.026558 0.472 111.070213 0.223 111.079292 5.646 112.08712 1.857 113.059883 2.735 113.070656 0.448 114.055176 4.69 119.040398 0.324 119.060608 59.087002 119.076447 0.49 119.080467 0.457 119.086502 0.235 120.057655 0.448 121.064995 0.652 127.086922 0.227 127.098228 0.344 128.070847 14.432 129.078766 0.428 130.086426 0.479 132.080963 0.32 139.009018 0.128 139.021545 6.349 154.98642 0.509 154.992706 0.295 155.016418 80.712997 155.040207 0.548 155.046066 0.645 155.055008 0.235 164.038025 0.765 173.027039 0.216 224.074738 12.583 END IONS BEGIN IONS TITLE=CCMSLIB00010136865 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136865 SCANS=7141 43.029018 0.114 56.019897 0.138 60.055363 3.764 68.049286 0.124 70.064819 2.73 81.03299 0.093 85.782127 0.206 85.788963 0.203 87.078712 0.199 91.055305 0.342 97.075661 0.157 109.064598 0.195 111.07872 0.345 112.086555 1.225 113.05938 0.887 119.060219 0.108 127.062675 0.139 127.086143 0.101 128.07019 8.68 128.081085 0.128 129.078018 0.335 130.085876 0.33 139.020859 0.514 154.097214 0.124 155.01622 2.448 155.031006 0.084 155.081177 0.087 164.037369 0.426 170.092133 0.221 172.042969 0.114 172.107895 0.154 173.091904 0.344 173.524582 0.138 187.118622 0.461 188.126862 0.382 224.073883 63.646 224.095413 0.996 224.125412 0.555 224.140503 0.187 224.154358 0.1 242.048111 0.824 251.084625 0.36 252.068817 0.191 266.095795 1.198 269.095856 0.383 283.120544 0.336 284.095306 11.123 284.12384 0.128 301.121918 3.834 309.091644 0.159 326.116913 7.346 326.150543 0.118 326.163422 0.111 343.017426 0.176 343.04483 0.632 343.064514 0.398 343.143188 100.0 343.220825 0.513 343.241699 0.785 343.27002 0.315 343.296448 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010136866 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136866 SCANS=7142 41.038811 0.181 42.033981 0.129 43.02924 0.734 44.049629 0.64 53.038727 0.637 55.017971 0.161 55.054428 0.143 56.016682 0.178 56.020283 0.166 58.065311 0.113 59.04821 0.943 60.044491 0.376 60.055744 6.082 65.038742 0.96 67.054291 0.335 68.049568 8.955 68.053329 0.102 69.057335 0.261 70.056091 0.209 70.065208 44.02 70.069016 0.654 70.072098 0.431 70.074272 0.375 70.076836 0.173 70.079559 0.108 71.049248 0.503 72.055725 0.241 73.063545 1.346 81.03363 2.062 83.060432 0.106 84.044502 0.189 84.068413 0.145 85.064842 0.589 85.07618 0.226 86.060577 0.084 86.071449 0.301 87.079239 2.858 88.039406 0.301 91.041107 0.112 91.054428 16.983999 91.059258 0.345 91.06781 0.138 93.045288 0.082 93.069908 0.169 95.049377 0.134 95.060524 0.607 96.044533 1.303 97.076187 2.321 98.060127 0.266 99.092148 0.087 100.075829 0.345 101.047325 1.234 101.094933 0.365 109.065002 27.103001 109.072083 0.43 109.082474 0.241 109.087402 0.088 110.071457 4.423 110.080765 0.08 111.079315 8.447 112.087128 2.349 113.059914 4.876 113.070808 0.685 114.046082 0.082 114.055199 1.838 117.069794 0.104 118.073402 0.117 119.060638 16.865 119.080505 0.137 120.057961 0.099 121.065063 0.463 127.086823 0.606 127.098091 0.276 128.048386 0.152 128.070862 23.858 128.093048 0.193 129.078705 1.224 129.102417 0.111 130.086533 1.373 132.080475 0.108 139.021561 6.06 154.098007 0.134 154.97789 0.161 154.986404 0.642 154.992645 0.392 155.016418 100.0 155.040146 0.693 155.046127 0.771 155.054764 0.312 155.063156 0.175 155.080917 0.175 157.031845 0.103 160.112198 0.091 164.038055 1.316 170.092865 0.211 172.043167 0.374 172.108261 0.118 173.027161 0.299 173.092468 0.33 173.524124 0.122 177.033539 0.218 188.107407 0.276 188.127609 0.128 192.03299 0.087 223.091629 0.111 224.074692 84.628998 224.126846 0.548 224.141891 0.264 224.156158 0.159 242.049286 0.487 249.069748 0.159 251.085541 0.387 252.069565 0.572 266.096588 1.244 269.096039 0.092 284.095978 0.51 301.122742 0.131 326.117645 0.366 343.14444 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010136867 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136867 SCANS=7143 41.038773 0.69 42.033974 0.455 43.029232 2.351 43.041817 0.127 44.037071 0.211 44.049629 1.746 53.002251 0.251 53.038723 2.196 55.017971 0.676 55.054352 0.598 56.049603 0.299 58.028896 0.168 58.052647 0.169 58.065254 0.264 59.048069 2.901 60.044498 0.833 60.055733 6.722 65.038696 5.456 67.054291 1.323 68.049561 24.329 68.053162 0.329 68.058044 0.208 69.033722 0.17 69.057358 0.629 70.065193 77.934998 70.068863 1.184 70.072151 0.698 70.074188 0.658 70.076836 0.269 71.036682 0.27 71.049248 0.948 72.055725 0.943 73.063538 5.025 77.038757 0.14 80.049484 0.143 81.033607 3.327 81.07003 0.142 83.060455 0.459 84.044487 0.193 84.068352 0.386 85.064873 1.443 85.076126 0.772 86.060074 0.165 86.071388 0.77 87.079208 2.17 88.039467 0.295 91.040878 0.397 91.054344 80.139999 91.059456 1.409 91.06469 0.635 91.067673 0.646 91.071594 0.287 93.044853 0.37 93.070007 0.727 95.049339 0.756 95.060493 0.857 96.044533 1.911 97.076187 2.719 98.060265 0.33 99.091774 0.175 100.075851 0.513 100.087006 0.175 101.047318 2.238 101.094879 0.457 107.049393 0.161 109.047234 0.515 109.064972 100.0 109.078804 0.857 109.082413 0.873 109.087593 0.316 109.092125 0.163 110.071419 11.49 110.078041 0.174 110.080559 0.137 111.026558 0.472 111.070213 0.223 111.079292 5.646 112.08712 1.857 113.059883 2.735 113.070656 0.448 114.055176 4.69 119.040398 0.324 119.060608 59.087002 119.076447 0.49 119.080467 0.457 119.086502 0.235 120.057655 0.448 121.064995 0.652 127.086922 0.227 127.098228 0.344 128.070847 14.432 129.078766 0.428 130.086426 0.479 132.080963 0.32 139.009018 0.128 139.021545 6.349 154.98642 0.509 154.992706 0.295 155.016418 80.712997 155.040207 0.548 155.046066 0.645 155.055008 0.235 164.038025 0.765 173.027039 0.216 224.074738 12.583 END IONS BEGIN IONS TITLE=CCMSLIB00010136868 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136868 SCANS=7144 43.029018 0.114 56.019897 0.138 60.055363 3.764 68.049286 0.124 70.064819 2.73 81.03299 0.093 85.782127 0.206 85.788963 0.203 87.078712 0.199 91.055305 0.342 97.075661 0.157 109.064598 0.195 111.07872 0.345 112.086555 1.225 113.05938 0.887 119.060219 0.108 127.062675 0.139 127.086143 0.101 128.07019 8.68 128.081085 0.128 129.078018 0.335 130.085876 0.33 139.020859 0.514 154.097214 0.124 155.01622 2.448 155.031006 0.084 155.081177 0.087 164.037369 0.426 170.092133 0.221 172.042969 0.114 172.107895 0.154 173.091904 0.344 187.118622 0.461 188.126862 0.382 224.073883 63.646 224.095413 0.996 224.125412 0.555 224.140503 0.187 224.154358 0.1 242.048111 0.824 251.084625 0.36 252.068817 0.191 266.095795 1.198 269.095856 0.383 283.120544 0.336 284.095306 11.123 284.12384 0.128 301.121887 3.834 309.091644 0.159 326.116913 7.346 326.150543 0.118 326.163422 0.111 343.017426 0.176 343.04483 0.632 343.064514 0.398 343.143188 100.0 343.220825 0.513 343.241699 0.785 343.27002 0.315 343.296448 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010136869 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136869 SCANS=7145 41.038811 0.181 42.033981 0.129 43.02924 0.734 44.049629 0.64 53.038727 0.637 55.017971 0.161 55.054428 0.143 56.016682 0.178 56.020283 0.166 58.065311 0.113 59.04821 0.943 60.044491 0.376 60.055744 6.082 65.038742 0.96 67.054291 0.335 68.049568 8.955 68.053329 0.102 69.057335 0.261 70.056091 0.209 70.065208 44.02 70.069016 0.654 70.072098 0.431 70.074272 0.375 70.076836 0.173 70.079559 0.108 71.049248 0.503 72.055725 0.241 73.063545 1.346 81.03363 2.062 83.060432 0.106 84.044502 0.189 84.068413 0.145 85.064842 0.589 85.07618 0.226 86.060577 0.084 86.071449 0.301 87.079239 2.858 88.039406 0.301 91.041107 0.112 91.054428 16.983999 91.059258 0.345 91.06781 0.138 93.045288 0.082 93.069908 0.169 95.049377 0.134 95.060524 0.607 96.044533 1.303 97.076187 2.321 98.060127 0.266 99.092148 0.087 100.075829 0.345 101.047325 1.234 101.094933 0.365 109.065002 27.103001 109.072083 0.43 109.082474 0.241 109.087402 0.088 110.071457 4.423 110.080765 0.08 111.079315 8.447 112.087128 2.349 113.059914 4.876 113.070808 0.685 114.046082 0.082 114.055199 1.838 117.069794 0.104 118.073402 0.117 119.060638 16.865 119.080505 0.137 120.057961 0.099 121.065063 0.463 127.086823 0.606 127.098091 0.276 128.048386 0.152 128.070862 23.858 128.093048 0.193 129.078705 1.224 129.102417 0.111 130.086533 1.373 132.080475 0.108 139.021561 6.06 154.098007 0.134 154.97789 0.161 154.986404 0.642 154.992645 0.392 155.016418 100.0 155.040146 0.693 155.046127 0.771 155.054764 0.312 155.063156 0.175 155.080917 0.175 157.031845 0.103 160.112198 0.091 164.038055 1.316 170.092865 0.211 172.043167 0.374 172.108261 0.118 173.027161 0.299 173.092468 0.33 173.524857 0.122 177.033539 0.218 188.107407 0.276 188.127609 0.128 192.03299 0.087 223.091629 0.111 224.074692 84.628998 224.126846 0.548 224.141891 0.264 224.156158 0.159 242.049286 0.487 249.069748 0.159 251.085541 0.387 252.069565 0.572 266.096588 1.244 269.096039 0.092 284.095978 0.51 301.122742 0.131 326.117645 0.366 343.14444 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010136870 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136870 SCANS=7146 77.038376 0.493 94.028496 0.68 95.049538 0.504 96.044701 0.411 149.704788 0.465 149.707214 0.47 149.712769 0.733 149.715729 1.627 149.718399 1.004 149.722244 0.478 149.727905 0.459 149.730774 0.249 156.036758 0.271 157.044678 0.311 172.055481 0.277 173.051163 0.236 173.516083 0.413 173.52095 0.621 173.522079 0.536 173.52446 0.818 173.527115 0.721 173.53125 0.53 175.035553 1.221 176.043396 0.927 177.050964 1.029 194.05336 0.529 201.046036 0.643 201.057373 0.323 204.039001 0.465 205.044937 0.876 212.049652 0.244 214.065582 0.396 216.049728 0.693 218.060287 0.435 218.065491 0.264 218.083969 0.322 219.047867 0.37 220.055817 0.473 221.051224 0.423 221.063736 1.875 222.05899 1.028 222.071289 0.382 223.066803 0.584 225.051102 0.285 226.046539 0.576 227.060669 0.305 228.068466 0.886 229.057388 3.884 229.076202 0.81 230.0401 0.468 232.055984 3.33 233.063858 0.25 234.071732 0.267 238.066498 0.498 239.087433 0.682 240.062119 0.915 241.057312 4.256 241.076065 0.321 242.065186 10.56 242.084183 0.508 245.051315 0.434 245.071259 0.51 246.059143 0.491 246.073914 2.007 246.079391 0.292 247.066803 8.414 248.050674 0.593 248.074738 8.078 249.058609 0.749 249.082657 3.22 250.046341 0.28 252.034958 0.566 252.062103 0.242 256.063202 0.339 257.052185 0.62 257.070984 0.608 258.058899 0.33 259.066956 1.525 260.074738 1.938 261.081818 0.538 264.08252 2.507 265.057312 1.149 266.065277 3.437 267.073181 13.792 268.081055 23.958 270.059967 0.259 271.087494 0.642 275.062012 6.747 276.069824 20.645 277.077667 2.115 278.065155 0.725 279.073761 0.896 280.05722 0.687 280.081879 0.386 281.052429 0.497 287.062012 11.36 288.069824 4.228 289.041321 0.487 289.074097 0.472 289.077209 0.442 291.093292 5.481 292.101654 1.468 294.060333 0.825 295.068207 7.865 296.04599 1.276 296.076202 80.324997 304.064636 12.885 305.072601 0.419 306.060028 0.273 307.068146 7.581 309.103729 1.242 311.099457 2.008 318.080292 0.286 319.08783 41.174999 320.096161 0.99 321.084229 0.801 323.062958 6.032 324.070618 24.025 337.097748 1.475 339.093994 91.021004 339.189789 0.724 357.002625 0.552 357.105042 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136871 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136871 SCANS=7147 77.038376 0.493 94.028496 0.68 95.049538 0.504 96.044701 0.411 173.516083 0.413 173.519806 0.621 173.527115 0.721 173.53125 0.53 176.043396 0.927 177.050964 1.029 194.053207 0.529 201.046173 0.643 204.039001 0.465 216.049896 0.693 232.056198 0.902 239.087433 0.682 241.055511 0.558 242.065628 1.167 245.071365 0.51 246.073914 2.007 247.067291 2.458 248.074966 8.078 249.058472 0.375 249.083282 2.863 252.034958 0.566 259.067352 1.525 260.075043 1.512 261.081604 0.538 264.082672 2.507 267.073669 9.761 268.081299 23.958 271.087494 0.642 275.062683 2.798 276.070099 20.645 277.078003 2.115 278.064667 0.635 279.074127 0.896 280.081879 0.386 287.062195 11.36 288.069885 4.228 289.041626 0.487 289.074097 0.472 291.093384 5.481 292.101654 1.468 295.068726 5.48 296.04599 1.276 296.076385 80.324997 304.064911 12.353 305.072968 0.419 307.068268 7.581 309.10376 1.242 311.099457 2.008 319.087891 41.174999 320.096558 0.99 321.084229 0.801 323.063202 6.032 324.070648 24.025 337.097748 1.475 339.094086 91.021004 339.189789 0.724 357.002625 0.552 357.105042 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136872 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136872 SCANS=7148 77.038376 0.613 94.028496 0.847 95.049538 0.627 96.044701 0.511 173.516083 0.514 173.519958 0.773 173.531631 0.55 176.043396 1.155 177.050964 1.282 194.053207 0.658 201.046173 0.801 204.039001 0.578 216.049896 0.862 232.056198 1.123 239.087433 0.849 241.055511 0.694 242.065628 1.453 245.071365 0.635 246.073914 2.498 247.067291 3.06 248.074966 10.056 249.058472 0.467 249.083282 3.565 252.034729 0.532 259.067352 1.899 260.075043 1.882 261.081604 0.67 264.082916 3.121 267.07373 12.152 268.081421 29.826 271.087494 0.8 275.062683 3.483 276.070251 25.701 277.078003 2.633 278.064667 0.79 279.074127 1.115 280.081879 0.481 287.062561 14.143 288.070282 5.263 289.041626 0.606 289.074097 0.588 291.093689 6.824 292.101929 1.578 295.068909 6.822 296.04599 1.588 296.076721 100.0 304.065491 14.045 305.072968 0.521 307.068939 6.276 309.104248 0.834 311.099243 0.548 319.088776 9.005 320.097626 1.08 323.06366 7.091 324.071564 9.678 339.095093 7.885 END IONS BEGIN IONS TITLE=CCMSLIB00010136873 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136873 SCANS=7149 173.519623 0.503 173.526581 0.684 319.088196 0.792 339.094604 20.606001 357.002625 0.552 357.105042 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136874 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136874 SCANS=7150 173.527618 0.792 173.53093 0.582 248.074921 0.953 252.035126 0.622 264.081512 0.608 267.073181 1.091 268.080627 5.162 275.062744 0.531 276.069702 8.003 287.061768 10.747 288.069214 2.809 291.092957 4.313 292.10144 1.613 295.067932 1.512 296.075836 51.278999 304.064392 13.572 307.067841 8.329 309.103516 1.364 311.099518 2.207 319.087738 45.236 320.095612 1.087 321.084229 0.88 323.062744 6.627 324.070343 26.395 337.097748 1.621 339.093903 100.0 339.189789 0.795 357.104736 2.549 END IONS BEGIN IONS TITLE=CCMSLIB00010136875 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136875 SCANS=7151 77.038376 0.613 94.028496 0.847 95.049538 0.627 96.044701 0.511 173.516083 0.514 173.531631 0.55 176.043396 1.155 177.050964 1.282 194.053207 0.658 201.046173 0.801 204.039001 0.578 216.049896 0.862 232.056198 1.123 239.087433 0.849 241.055511 0.694 242.065628 1.453 245.071365 0.635 246.073914 2.498 247.067291 3.06 248.074966 10.056 249.058472 0.467 249.083282 3.565 252.034729 0.532 259.067352 1.899 260.075043 1.882 261.081604 0.67 264.082916 3.121 267.07373 12.152 268.081421 29.826 271.087494 0.8 275.062683 3.483 276.070251 25.701 277.078003 2.633 278.064667 0.79 279.074127 1.115 280.081879 0.481 287.062561 14.143 288.070282 5.263 289.041626 0.606 289.074097 0.588 291.093689 6.824 292.101929 1.578 295.068909 6.822 296.04599 1.588 296.076721 100.0 304.065491 14.045 305.072968 0.521 307.068939 6.276 309.104248 0.834 311.099243 0.548 319.088776 9.005 320.097626 1.08 323.06366 7.091 324.071564 9.678 339.095093 7.885 END IONS BEGIN IONS TITLE=CCMSLIB00010136876 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136876 SCANS=7152 173.519623 0.503 319.088196 0.792 339.094543 20.606001 357.002625 0.552 357.105011 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136877 PEPMASS=357.105 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=MCE-DRUG NAME=Aslan003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136877 SCANS=7153 173.53093 0.582 248.074921 0.953 252.035126 0.622 264.081512 0.608 267.073181 1.091 268.080627 5.162 275.062744 0.531 276.069702 8.003 287.061768 10.747 288.069214 2.809 291.092957 4.313 292.10144 1.613 295.067932 1.512 296.075836 51.278999 304.064392 13.572 307.067841 8.329 309.103516 1.364 311.099518 2.207 319.087738 45.236 320.095612 1.087 321.084229 0.88 323.062744 6.627 324.070312 26.395 337.097748 1.621 339.093872 100.0 339.189789 0.795 357.104736 2.549 END IONS BEGIN IONS TITLE=CCMSLIB00010136878 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Prinomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 INCHIAUX=YKPYIPVDTNNYCN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136878 SCANS=7154 40.341499 0.229 41.038666 0.357 42.033909 10.161 43.05431 0.165 44.049519 0.248 44.979412 6.074 46.995052 2.017 47.120796 0.382 47.123413 0.245 51.022961 0.298 53.038616 5.65 54.033871 1.603 54.046455 0.147 55.041691 0.37 55.054276 1.993 56.049511 1.261 57.057335 0.24 57.987228 0.121 58.065151 0.239 58.995018 8.338 60.002842 3.54 61.010651 0.321 63.022942 1.311 65.038582 0.962 66.046387 0.125 67.041664 0.34 67.054199 0.364 68.049461 3.21 69.069794 0.477 70.065102 3.933 70.994987 1.301 71.072945 0.529 73.010612 0.844 75.022926 0.159 77.038559 0.195 78.033829 0.593 79.041466 0.64 79.054214 1.722 80.049446 14.172 80.052147 0.132 81.057289 11.474 81.059364 0.125 82.065086 2.034 83.072899 0.17 84.080742 1.035 85.010635 1.231 86.005859 0.139 86.018433 0.172 87.026276 4.722 88.021378 0.547 88.030769 0.2 89.02935 0.128 89.038567 1.347 94.065086 1.166 95.049133 0.8 95.07283 0.578 96.04422 1.719 96.077065 0.245 96.080765 43.848 96.084061 0.459 97.010628 0.114 97.088608 0.213 99.013718 0.19 99.055496 0.265 100.021538 4.025 101.029404 0.238 101.041809 0.846 102.03714 1.227 105.044777 0.187 113.029282 0.275 113.038559 0.173 114.032448 0.159 114.037209 29.089001 114.041656 0.264 114.046478 0.13 115.045059 0.526 115.054214 6.818 116.0495 0.319 121.039444 0.461 128.052826 4.591 129.038391 0.468 129.051697 0.149 129.054901 0.48 129.060654 100.0 129.064972 0.899 129.068924 0.344 129.083618 0.742 130.065231 0.212 130.068497 2.887 141.057251 1.158 142.065125 5.468 144.047775 0.348 149.714523 0.65 149.717453 0.472 156.047821 0.282 170.060242 7.754 171.033813 0.352 171.067963 66.038002 171.094711 0.382 171.102692 0.411 172.075317 0.492 173.51799 0.307 173.524887 0.413 173.530548 0.348 186.055145 7.07 188.070801 3.763 198.06636 5.848 203.057999 3.667 218.027512 0.553 219.035065 0.656 234.022354 7.399 236.037918 1.339 252.03273 0.534 278.093811 0.847 363.083008 11.316 424.099365 16.372999 424.178619 0.387 424.200104 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010136879 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Prinomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 INCHIAUX=YKPYIPVDTNNYCN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136879 SCANS=7155 40.341499 0.235 47.120796 0.393 47.123413 0.252 53.038414 0.32 58.994942 0.678 68.049332 0.428 69.069679 0.491 70.064949 0.855 73.010475 0.393 79.041466 0.658 82.064758 0.488 84.080627 0.544 87.02597 0.499 88.021294 0.563 94.064888 0.777 95.072655 0.594 96.04422 1.769 96.080582 4.863 99.055496 0.273 100.021362 0.545 101.04174 0.871 102.037025 1.263 113.029297 0.283 114.037041 2.066 115.045044 0.317 115.054077 3.199 121.039444 0.475 128.052795 4.723 129.038391 0.481 129.060654 100.0 129.069641 0.354 129.083618 0.764 130.068436 2.971 141.0569 0.428 142.065109 5.626 144.047775 0.358 156.047821 0.29 170.060272 7.978 171.033813 0.363 171.067963 67.945 171.094711 0.393 171.102692 0.423 172.075317 0.506 173.51799 0.316 173.530548 0.358 186.055176 7.274 188.070862 3.872 198.066376 6.017 203.057999 3.773 218.027512 0.568 219.035065 0.675 234.02243 7.613 236.037918 1.378 252.03273 0.55 278.093811 0.871 363.083008 11.643 424.099365 16.844999 424.178619 0.398 424.200104 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010136880 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Prinomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 INCHIAUX=YKPYIPVDTNNYCN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136880 SCANS=7156 53.038414 0.471 58.994942 0.998 68.049332 0.631 69.069679 0.723 70.064949 1.258 73.010475 0.579 79.041466 0.969 82.064758 0.719 84.080627 0.8 87.02597 0.734 88.021294 0.829 94.064888 1.143 95.072655 0.875 96.04422 2.604 96.080559 7.158 99.055496 0.401 100.021362 0.802 101.04174 1.282 102.037025 1.858 113.029297 0.417 114.037041 3.04 115.045044 0.467 115.054077 4.708 121.039444 0.699 128.052719 6.952 129.060547 48.633999 129.069641 0.52 130.068268 4.372 141.0569 0.63 142.065109 8.28 156.047821 0.427 170.060272 11.741 171.033813 0.534 171.067963 100.0 171.094711 0.579 171.102692 0.622 172.075317 0.745 186.055161 10.705 188.070862 5.699 198.066406 8.856 203.057999 5.553 218.027695 0.837 219.035065 0.994 234.022537 6.3 236.038177 2.028 252.032639 0.565 278.093811 1.282 END IONS BEGIN IONS TITLE=CCMSLIB00010136881 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Prinomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 INCHIAUX=YKPYIPVDTNNYCN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136881 SCANS=7157 96.080902 0.357 128.052917 3.518 129.038391 0.481 129.060684 100.0 129.083618 0.764 130.068573 2.84 144.047775 0.358 171.068008 1.728 173.51799 0.316 186.055481 0.341 198.06604 0.421 218.027298 0.51 234.022369 7.613 236.037155 0.485 252.033005 0.55 363.083069 9.108 424.099731 4.48 END IONS BEGIN IONS TITLE=CCMSLIB00010136882 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Prinomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 INCHIAUX=YKPYIPVDTNNYCN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136882 SCANS=7158 40.341499 0.665 47.120796 1.111 47.123413 0.712 128.052689 1.413 129.060654 100.0 130.068634 1.725 171.068787 0.676 173.530548 1.013 234.022507 3.378 252.032272 0.688 363.082947 32.909 424.099274 47.612999 424.178619 1.126 424.200104 0.987 END IONS BEGIN IONS TITLE=CCMSLIB00010136883 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136883 SCANS=7159 41.038624 0.393 42.033878 4.86 42.035931 0.132 43.017887 0.362 43.05423 0.191 44.04953 5.734 44.051682 0.168 45.033543 4.467 51.022987 0.096 53.038548 0.267 54.033852 0.226 55.041679 0.231 55.054207 0.589 56.04948 2.213 57.033497 4.804 57.057213 0.148 58.028656 0.122 58.065136 11.644 58.068249 0.255 61.010769 0.179 65.026062 0.059 66.033783 0.594 67.029083 0.178 67.041634 0.639 68.049446 0.374 69.033524 0.078 69.044579 0.55 70.028725 0.131 70.065079 13.501 70.069565 0.188 71.060394 0.175 71.072891 3.349 72.04435 0.738 72.080734 0.952 74.059845 0.168 75.043983 0.766 76.075706 1.414 78.033859 0.065 78.038727 0.181 78.044266 0.158 79.02121 0.888 79.041618 0.066 79.054192 0.311 80.049423 0.951 81.044617 0.905 81.057251 1.122 82.065071 1.13 83.049103 0.886 83.060265 0.381 84.037582 0.293 84.044334 87.043999 84.046661 0.175 84.049805 1.678 84.05336 1.234 84.055923 0.834 84.059456 0.341 84.062744 0.211 84.080711 0.48 86.060036 9.005 86.062408 0.122 86.096413 15.89 86.10154 0.273 86.108391 0.16 88.075684 20.135 88.080338 0.361 92.036873 0.694 93.044708 2.212 94.065208 0.332 95.02388 0.173 95.060318 0.242 96.044327 0.063 96.055557 0.965 96.080788 5.113 99.067863 0.136 100.07576 1.1 105.044746 0.668 106.052559 0.681 107.060356 10.626 107.067719 0.172 108.055557 1.154 109.039688 0.31 110.071312 1.003 111.055351 0.437 111.079079 0.073 112.07576 0.634 113.070984 3.417 113.073395 0.067 114.091415 62.417 114.099197 0.503 114.110161 0.395 114.115959 0.203 118.086548 0.181 119.047737 0.087 120.055641 0.598 122.034897 0.079 122.071152 0.21 124.050583 3.062 125.071045 5.735 126.066696 0.133 127.050247 0.197 130.086273 0.243 132.095947 0.102 132.101974 56.154999 132.107666 0.133 132.11142 0.723 132.125412 0.444 134.071365 20.975 134.080872 0.279 134.094955 0.157 135.055557 0.235 136.050751 0.601 136.087112 1.622 137.082321 2.284 138.066422 0.359 142.061401 0.463 147.042755 0.771 149.082138 0.261 149.703033 0.084 149.710678 0.152 149.714523 0.196 149.717941 0.22 149.724869 0.123 149.726883 0.104 152.082077 23.535 154.097565 14.115 162.066452 20.725 162.098114 0.147 165.053329 0.184 168.076813 0.174 173.520065 0.174 173.522263 0.115 173.525314 0.196 180.07724 2.785 181.072449 10.281 192.077225 4.952 193.072525 1.777 195.088058 0.901 198.045105 0.197 198.087738 31.143999 207.088486 0.347 211.083282 2.182 219.088257 17.598 237.098724 23.068001 237.142197 0.198 250.130066 0.159 255.145355 0.63 294.156494 5.33 312.080933 0.536 312.098938 0.377 312.16684 100.0 312.198578 1.661 312.232727 0.582 312.252411 0.736 312.277039 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010136884 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136884 SCANS=7160 41.038586 0.393 42.033863 4.86 42.035931 0.132 43.017853 0.362 43.054199 0.191 44.049519 5.734 44.051682 0.168 45.033516 4.408 53.038376 0.196 54.033825 0.198 55.054195 0.589 56.049446 2.213 57.033463 4.804 57.057213 0.148 58.028656 0.122 58.065132 11.644 58.068249 0.255 61.010769 0.179 66.033699 0.36 68.049431 0.374 69.044548 0.55 70.028725 0.131 70.065063 13.501 70.069565 0.188 71.072876 3.349 72.044334 0.738 72.080734 0.952 74.059845 0.168 75.043884 0.718 76.075706 1.414 78.038727 0.181 78.044266 0.158 79.02121 0.888 79.054176 0.311 80.049385 0.951 81.044617 0.905 81.057243 1.122 82.064964 0.404 83.04911 0.886 83.060265 0.381 84.037582 0.293 84.044327 87.043999 84.049805 1.678 84.05336 1.234 84.055923 0.834 84.059456 0.341 84.062744 0.211 84.080711 0.48 86.060051 0.611 86.096413 15.89 86.10154 0.273 86.108391 0.16 88.075684 20.135 88.080772 0.361 93.044685 2.212 94.065208 0.332 95.02388 0.173 95.060318 0.242 96.055557 0.965 96.080795 5.113 99.067863 0.136 100.07576 1.1 105.044746 0.668 106.052544 0.592 107.060356 10.626 107.067719 0.172 108.055557 1.154 109.039688 0.31 110.071312 1.003 111.055351 0.437 112.07576 0.634 114.091423 62.417 114.099197 0.503 114.110161 0.395 114.115959 0.203 118.086548 0.181 120.055641 0.598 122.071152 0.21 124.050583 3.062 125.071053 5.735 126.066696 0.133 127.050247 0.197 130.086273 0.243 132.10199 56.154999 132.11142 0.723 132.125412 0.444 134.071381 20.975 134.080872 0.279 134.094955 0.157 135.055557 0.235 136.050751 0.601 136.087128 1.622 137.082321 2.284 138.066422 0.359 142.061401 0.463 147.04277 0.457 149.082138 0.261 152.082077 23.535 154.097717 4.136 162.066513 20.725 162.098114 0.147 165.053329 0.184 168.076813 0.174 173.518311 0.158 173.520065 0.174 173.525574 0.196 180.07724 2.785 181.072449 10.281 192.077225 4.952 193.072525 1.777 195.088058 0.901 198.045105 0.197 198.087753 31.143999 207.088486 0.347 211.083282 2.182 219.088257 17.598 237.098724 23.068001 237.142197 0.198 250.130066 0.159 255.145355 0.63 294.156494 5.33 312.080933 0.536 312.098938 0.377 312.16684 100.0 312.198578 1.661 312.232727 0.582 312.252411 0.736 312.277039 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010136885 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136885 SCANS=7161 114.091171 71.657997 132.101837 100.0 173.525574 29.813 219.088394 26.76 237.098846 51.778999 312.169373 31.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010136886 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136886 SCANS=7162 41.038586 0.452 42.033817 5.583 42.035931 0.152 43.017853 0.415 43.054199 0.22 44.049461 6.588 44.051682 0.193 45.033474 5.064 53.038376 0.225 54.033825 0.228 55.054131 0.676 56.049393 2.542 57.033405 5.519 57.057213 0.17 58.028656 0.14 58.065033 13.377 58.068413 0.293 61.01054 0.17 66.033699 0.413 68.049385 0.429 69.044548 0.632 70.028725 0.15 70.06498 15.511 70.069344 0.216 71.072815 3.848 72.04425 0.848 72.08062 1.094 74.059845 0.193 75.043884 0.825 76.075577 0.754 79.021065 0.529 79.054092 0.357 80.049324 1.093 81.044617 1.039 81.057159 1.289 82.064964 0.464 83.049026 1.017 83.060265 0.437 84.037582 0.337 84.044258 100.0 84.049805 1.927 84.05336 1.418 84.055862 0.958 84.059456 0.392 84.062744 0.242 84.080513 0.551 86.059921 0.702 86.096306 18.254999 86.102425 0.2 86.108391 0.184 88.075577 23.132999 88.081284 0.262 93.044647 2.541 94.06501 0.381 95.02388 0.198 95.060318 0.278 96.055527 1.109 96.080704 5.873 99.067863 0.156 100.075623 0.936 105.044746 0.767 106.052544 0.68 107.06031 12.207 107.067719 0.198 108.055557 1.326 109.039688 0.356 110.071243 1.153 111.055305 0.502 112.075592 0.479 114.091331 32.474998 114.099228 0.482 114.110062 0.318 120.055641 0.687 122.071152 0.242 124.050529 3.518 125.070946 6.589 126.066696 0.153 127.050247 0.227 132.101944 14.245 132.111298 0.16 134.07132 24.097 134.080872 0.321 134.094955 0.18 135.055557 0.27 136.050705 0.691 136.087021 1.215 137.082291 2.624 138.066299 0.413 142.06134 0.532 147.04277 0.525 149.082138 0.3 152.081985 18.955 154.097672 1.423 162.066452 20.27 165.053329 0.212 168.076904 0.199 173.519318 0.194 180.077194 1.215 181.072418 7.784 192.077255 2.635 193.07254 2.042 195.088608 0.307 198.087799 10.132 207.088516 0.398 211.083237 1.781 219.088547 3.603 237.09906 2.267 END IONS BEGIN IONS TITLE=CCMSLIB00010136887 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136887 SCANS=7163 58.065151 2.532 70.065125 0.702 76.075661 1.414 78.038727 0.181 78.044266 0.158 79.021187 0.888 84.044456 0.216 86.060081 0.232 86.096375 0.553 88.075676 3.844 100.07576 0.691 114.091347 33.908001 114.099174 0.503 114.110046 0.294 132.101898 56.154999 132.111435 0.723 132.125412 0.444 152.081879 0.29 154.097488 0.321 162.06633 0.335 173.518311 0.158 180.077271 0.169 181.072067 0.602 192.076874 0.235 193.072403 0.18 195.08786 0.424 198.087433 2.476 219.087967 10.93 237.098541 23.068001 237.142197 0.198 250.130066 0.159 255.145355 0.63 294.156464 5.33 312.080933 0.536 312.098938 0.377 312.16684 100.0 312.198578 1.661 312.232727 0.582 312.252411 0.736 312.277039 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010136888 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136888 SCANS=7164 42.034039 1.997 44.049648 4.004 45.033672 1.96 55.054367 0.37 56.049618 1.162 57.033646 2.479 58.065247 15.345 58.067974 0.242 61.01096 0.287 68.049545 0.257 70.065216 12.044 70.069839 0.238 71.073013 2.209 72.044456 0.767 72.080856 1.396 76.075813 2.232 79.021355 0.978 79.054298 0.344 80.049667 0.325 81.057396 0.944 83.049255 0.854 84.04451 52.109001 84.05616 0.358 84.080956 0.616 86.060181 0.908 86.096527 22.825001 86.100975 0.438 88.075806 28.398001 88.080452 0.578 93.044991 0.463 94.065605 0.269 96.055672 0.386 96.080917 5.815 100.075859 1.763 107.060539 4.533 110.071472 0.668 111.05545 0.334 112.075867 1.015 114.091515 100.0 114.110321 0.633 114.115959 0.324 118.086548 0.291 124.050789 1.233 125.071175 8.01 130.086273 0.39 132.102158 56.549 134.071533 14.989 136.050888 0.35 136.087189 2.599 137.082413 1.425 138.066635 0.306 142.061493 0.415 152.082138 37.705002 154.097748 6.626 162.066574 33.203999 162.098114 0.235 168.076736 0.278 173.520798 0.279 180.077255 4.463 181.072479 16.472 192.077225 7.933 193.072525 2.798 195.087997 1.443 198.045105 0.316 198.087769 49.896999 207.08844 0.505 211.083313 3.496 219.088379 28.195 237.098923 30.933001 294.157288 0.403 312.167297 1.085 END IONS BEGIN IONS TITLE=CCMSLIB00010136889 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136889 SCANS=7165 41.038586 0.452 42.033817 5.583 42.035931 0.152 43.017853 0.415 43.054199 0.22 44.049461 6.588 44.051682 0.193 45.033474 5.064 53.038376 0.225 54.033825 0.228 55.054131 0.676 56.049393 2.542 57.033405 5.519 57.057213 0.17 58.028656 0.14 58.065033 13.377 58.068413 0.293 58.070076 0.248 61.01054 0.17 66.033699 0.413 68.049385 0.429 69.044548 0.632 70.028725 0.15 70.06498 15.511 70.069344 0.216 71.072815 3.848 72.04425 0.848 72.08062 1.094 74.059845 0.193 75.043884 0.825 76.075577 0.754 79.021065 0.529 79.054092 0.357 80.049324 1.093 81.044617 1.039 81.057159 1.289 82.064964 0.464 83.049026 1.017 83.060265 0.437 84.037582 0.337 84.044258 100.0 84.049805 1.927 84.05336 1.418 84.055862 0.958 84.059456 0.392 84.062744 0.242 84.080513 0.551 86.059921 0.702 86.096306 18.254999 86.102425 0.2 86.108391 0.184 88.075577 23.132999 88.081284 0.262 93.044647 2.541 94.06501 0.381 95.02388 0.198 95.060318 0.278 96.055527 1.109 96.080704 5.873 99.067863 0.156 100.075623 0.936 105.044746 0.767 106.052544 0.68 107.06031 12.207 107.067719 0.198 108.055557 1.326 109.039688 0.356 110.071243 1.153 111.055305 0.502 112.075592 0.479 114.091324 32.474998 114.099228 0.482 114.110062 0.318 120.055641 0.687 122.071152 0.242 124.050529 3.518 125.070946 6.589 126.066696 0.153 127.050247 0.227 132.101944 14.245 132.111298 0.16 134.07132 24.097 134.080872 0.321 134.094955 0.18 135.055557 0.27 136.050705 0.691 136.087021 1.215 137.082291 2.624 138.066299 0.413 142.06134 0.532 147.04277 0.525 149.082138 0.3 152.081985 18.955 154.097672 1.423 162.066452 20.27 165.053329 0.212 168.076904 0.199 173.519104 0.194 180.077194 1.215 181.072418 7.784 192.077255 2.635 193.07254 2.042 195.088608 0.307 198.087799 10.132 207.088516 0.398 211.083237 1.781 219.088547 3.603 237.09906 2.267 END IONS BEGIN IONS TITLE=CCMSLIB00010136890 PEPMASS=312.167 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=MCE-DRUG NAME=Xanthinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 INCHIAUX=DSFGXPJYDCSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136890 SCANS=7166 58.065151 2.532 70.065125 0.702 76.075661 1.414 78.038727 0.181 78.044266 0.158 79.021187 0.888 84.044456 0.216 86.060081 0.232 86.096375 0.553 88.075676 3.844 100.07576 0.691 114.091347 33.908001 114.099174 0.503 114.110046 0.294 132.101898 56.154999 132.111435 0.723 132.125412 0.444 152.081879 0.29 154.097488 0.321 162.06633 0.335 173.518311 0.158 180.077271 0.169 181.072067 0.602 192.076874 0.235 193.072403 0.18 195.08786 0.424 198.087433 2.476 219.087967 10.93 237.098541 23.068001 237.142197 0.198 250.130066 0.159 255.145355 0.63 294.156464 5.33 312.080933 0.536 312.098938 0.377 312.16684 100.0 312.198578 1.661 312.232727 0.582 312.252411 0.736 312.277039 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010136891 PEPMASS=351.106 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=MCE-DRUG NAME=Dextrorotation nimorazole phosphate ester [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O INCHI=InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1 INCHIAUX=CCDHHPOGWLYHAX-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136891 SCANS=7167 41.026089 2.175 41.038658 1.122 42.033897 9.331 43.054295 0.193 44.049538 1.136 45.033554 0.211 52.030815 0.185 53.038643 0.413 54.033836 0.421 55.041668 0.253 55.054249 2.068 56.017303 0.212 56.049484 14.05 57.033493 2.562 57.057365 0.132 58.065147 0.552 67.041641 0.495 67.054176 0.472 68.049446 1.766 69.069832 2.201 70.028694 0.47 70.065079 8.258 72.080727 2.433 79.041634 0.666 79.054184 0.272 80.049423 1.005 81.044456 0.36 81.057297 0.438 81.069885 0.242 82.065086 2.887 83.023872 0.744 83.072937 0.54 84.044304 0.789 84.08075 0.629 86.059982 0.881 88.075584 0.794 93.057289 0.267 94.065109 4.502 95.060478 0.343 96.044411 0.218 96.080727 4.079 98.05999 3.575 98.096382 15.003 98.099197 0.209 99.067856 0.633 100.070633 0.152 100.075615 72.325996 100.079163 0.601 100.08252 1.265 100.087227 0.741 100.090775 0.649 106.06514 0.376 107.060493 0.318 108.080681 1.119 111.067863 0.718 112.075615 0.561 114.054977 0.553 121.076057 0.948 122.071243 0.889 124.075569 0.473 126.055138 0.128 126.085503 0.292 126.091309 68.962997 126.094513 1.267 126.096802 0.636 126.099976 0.756 134.07135 1.713 135.079346 0.32 136.999832 1.357 140.070587 2.11 140.082443 0.435 142.086426 0.803 144.101944 5.371 149.710693 0.127 149.712784 0.248 149.715485 0.487 149.719437 0.219 150.066177 0.654 152.081894 0.522 158.081299 0.3 165.089523 0.335 166.061234 0.273 168.077042 0.388 173.521301 0.369 173.52356 0.357 173.525742 0.298 176.118347 0.43 180.042099 0.69 193.121368 1.276 194.093506 0.474 223.131485 0.353 224.016891 0.618 224.051575 0.21 224.055618 0.686 224.05806 0.536 224.068512 100.0 224.078751 0.433 224.081558 0.706 224.085098 0.26 224.109573 0.419 224.120041 0.575 224.138428 0.509 236.127136 1.035 253.129669 2.268 271.140656 1.537 351.106537 6.719 END IONS BEGIN IONS TITLE=CCMSLIB00010136892 PEPMASS=351.106 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=MCE-DRUG NAME=Dextrorotation nimorazole phosphate ester [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O INCHI=InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1 INCHIAUX=CCDHHPOGWLYHAX-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136892 SCANS=7168 42.033817 2.56 44.049473 0.586 54.03373 0.425 55.054153 1.108 56.049377 8.219 57.033405 1.113 67.054024 0.472 68.049316 0.814 69.069717 1.4 70.028656 0.513 70.064964 8.399 72.080635 2.653 80.049362 1.096 81.044456 0.393 82.064972 1.863 83.023872 0.811 84.04422 0.86 84.080765 0.686 86.059914 0.961 88.075478 0.762 94.065002 2.596 95.060478 0.374 96.08065 3.914 98.059921 2.743 98.096283 13.819 99.067833 0.69 100.075531 78.871002 100.082611 1.38 100.087227 0.808 100.090775 0.708 106.06514 0.41 107.060493 0.346 108.080544 1.22 111.067749 0.492 112.075615 0.612 114.054977 0.604 121.076057 1.034 122.071243 0.97 124.075554 0.516 126.091209 48.064999 126.099976 0.825 134.07135 1.869 135.079346 0.349 136.999756 0.585 140.070587 2.3 140.082443 0.474 142.086441 0.876 144.101913 3.44 150.066177 0.713 152.081894 0.569 158.081299 0.328 165.089523 0.365 166.061234 0.298 168.077042 0.423 173.521301 0.402 176.118347 0.469 180.041992 0.695 193.121368 1.392 194.093506 0.517 223.131485 0.385 224.016891 0.674 224.068527 100.0 224.109573 0.457 224.120041 0.627 224.137604 0.555 236.127136 1.128 253.129669 2.474 271.140656 1.676 351.106537 7.327 END IONS BEGIN IONS TITLE=CCMSLIB00010136893 PEPMASS=351.106 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=MCE-DRUG NAME=Dextrorotation nimorazole phosphate ester [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O INCHI=InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1 INCHIAUX=CCDHHPOGWLYHAX-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136893 SCANS=7169 56.049454 0.365 86.060036 0.961 98.060074 2.435 99.06797 0.69 100.07576 19.389999 112.075752 0.612 114.055168 0.604 121.076599 0.318 122.071442 0.846 124.075813 0.452 126.0914 8.547 134.071503 1.869 135.079895 0.295 140.070663 2.3 140.082443 0.474 142.086441 0.876 144.102081 1.101 150.066284 0.531 152.082062 0.569 158.081299 0.328 165.089844 0.305 168.07695 0.414 173.521179 0.402 193.121231 1.392 194.093506 0.517 223.131485 0.385 224.016663 0.674 224.068527 100.0 224.109573 0.457 224.120041 0.627 224.136841 0.484 236.127136 1.128 253.1297 2.474 271.140564 1.585 351.106476 7.327 END IONS BEGIN IONS TITLE=CCMSLIB00010136894 PEPMASS=351.106 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=MCE-DRUG NAME=Dextrorotation nimorazole phosphate ester [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O INCHI=InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1 INCHIAUX=CCDHHPOGWLYHAX-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136894 SCANS=7170 42.033817 3.246 44.049473 0.743 54.03373 0.539 55.054153 1.404 56.049385 10.42 57.033405 1.411 67.054024 0.598 68.049316 1.032 69.069717 1.775 70.028656 0.65 70.064964 10.649 72.080635 3.364 80.049362 1.389 81.044456 0.498 82.064972 2.362 83.023872 1.028 84.04422 1.091 84.080765 0.869 86.059921 0.957 88.0755 0.966 94.065002 3.292 95.060478 0.474 96.08065 4.963 98.059921 3.477 98.096291 17.521 100.075546 100.0 100.082443 1.75 100.087334 1.025 100.090775 0.898 106.06514 0.52 107.060493 0.439 108.080612 1.547 111.067749 0.623 112.075539 0.439 121.075966 1.31 122.071205 0.874 124.075653 0.583 126.09127 60.942001 126.099686 1.046 134.071457 0.557 136.999756 0.742 140.070877 0.427 144.101974 4.362 150.066132 0.473 173.521423 0.477 176.1185 0.394 224.068939 1.743 END IONS BEGIN IONS TITLE=CCMSLIB00010136895 PEPMASS=351.106 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=MCE-DRUG NAME=Dextrorotation nimorazole phosphate ester [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O INCHI=InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1 INCHIAUX=CCDHHPOGWLYHAX-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136895 SCANS=7171 56.049225 0.839 70.064987 0.635 86.059769 1.209 88.075424 0.432 98.059776 3.403 98.096207 1.116 99.067627 0.666 100.075386 56.82 100.082954 0.957 100.08709 0.933 108.080345 0.625 112.075516 0.778 114.054581 0.431 121.07592 0.781 122.071106 1.401 124.075241 0.746 126.091087 50.348999 126.100548 0.613 134.071091 1.881 135.078873 0.504 140.070419 2.405 144.101776 3.95 150.066116 1.03 152.081665 0.593 165.089249 0.528 166.061234 0.43 168.077118 0.612 176.11824 0.677 180.041992 1.004 193.121902 0.536 224.017212 0.674 224.068527 100.0 224.13826 0.802 253.129593 1.27 271.140717 2.421 351.107269 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010136896 PEPMASS=422.198 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=MCE-DRUG NAME=Linsitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ INCHIAUX=PKCDDUHJAFVJJB-VLZXCDOPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136896 SCANS=7172 40.461758 1.471 44.909195 0.397 46.909203 1.664 46.911934 2.12 79.054268 1.838 81.044739 1.282 94.06501 0.993 95.049126 0.845 107.060394 0.74 134.071396 1.211 149.68631 0.42 149.689987 0.398 149.693634 0.405 149.697296 0.375 149.700729 0.507 149.704437 1.084 149.708466 1.184 149.712463 1.675 149.716263 2.662 149.719498 1.986 149.721451 0.7 149.723328 1.346 149.727707 0.937 149.731476 0.73 149.735565 0.823 149.738571 0.361 149.742355 0.365 149.745743 0.378 159.066498 0.816 166.065292 1.081 173.517334 0.84 173.522629 1.454 173.525055 1.491 174.102615 1.014 179.06041 0.745 189.044785 0.537 192.05571 1.231 199.09726 0.894 204.055725 1.179 204.080688 0.454 205.089035 1.014 206.071472 2.546 206.096573 2.356 208.087204 0.65 216.055847 1.431 218.096771 1.893 219.104538 1.026 231.066772 1.502 231.092026 2.36 232.074615 1.023 233.082428 6.87 234.066223 0.592 234.090286 0.618 240.080765 0.436 241.06369 0.401 241.088852 0.529 242.071396 0.493 242.084 0.664 242.096695 1.71 243.09201 1.194 243.104462 0.933 244.09967 1.982 244.111572 2.027 253.076385 0.532 254.084061 0.473 255.091797 1.716 256.099579 0.63 256.112671 0.411 257.107452 2.802 266.071381 0.421 266.084106 1.086 267.091919 2.705 268.087219 1.916 268.099884 0.663 269.082581 0.61 269.095062 2.89 269.107361 6.386 270.103149 2.888 270.115723 0.816 271.123322 0.511 280.08725 0.381 281.108185 0.559 282.102905 4.669 283.110809 0.531 283.123199 2.464 284.118713 4.15 286.109741 1.044 292.087219 0.803 293.082672 0.694 293.095184 1.338 294.103088 10.9 294.115356 0.412 295.110901 0.911 296.106262 0.38 296.118958 0.74 297.113922 0.69 307.098297 0.493 308.118896 1.07 309.114136 4.19 309.126282 0.574 309.138641 0.878 310.121765 12.557 310.133698 0.759 311.129456 46.428001 314.083618 0.434 315.092163 0.468 316.099731 0.422 320.118317 0.615 321.113617 0.496 322.13031 1.105 322.133911 0.488 323.130829 0.965 335.129333 1.17 336.124481 0.679 337.13266 0.542 337.141632 4.228 337.14502 1.256 347.130432 2.028 359.129242 0.403 360.149445 1.16 361.143494 0.856 362.139954 0.627 362.16452 1.633 363.148315 0.845 364.15567 70.319 369.113586 0.623 370.12146 1.358 371.129333 6.342 372.137207 2.324 375.161682 1.479 386.155334 0.852 387.160706 6.859 388.155365 2.087 402.17334 0.807 404.187164 28.143 422.197723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136897 PEPMASS=422.198 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=MCE-DRUG NAME=Linsitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ INCHIAUX=PKCDDUHJAFVJJB-VLZXCDOPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136897 SCANS=7173 40.460453 1.061 40.461708 1.471 46.909203 1.664 46.911934 2.12 79.054268 1.838 94.06501 0.993 95.049126 0.845 134.071442 1.211 149.711838 1.262 149.722885 1.092 149.735886 0.823 159.066574 0.816 173.517334 0.84 173.525589 1.491 174.102615 1.014 199.09726 0.894 206.096497 2.356 218.097122 1.226 231.092255 2.36 233.082672 2.118 244.11087 2.027 255.09198 1.117 257.107697 0.979 269.106537 2.871 270.10379 2.147 282.102783 1.592 283.122772 0.825 284.118958 2.702 286.110168 1.044 294.103424 7.722 308.119568 1.056 309.11618 2.334 310.122101 12.557 311.129639 46.428001 322.13031 1.105 323.130829 0.965 335.129456 1.17 337.141632 4.228 347.130798 2.028 360.149353 1.16 361.143494 0.856 362.16452 1.633 363.148315 0.845 364.155579 70.319 371.128632 1.513 372.136993 2.324 375.161682 1.479 386.155334 0.852 387.160675 6.859 388.155304 2.087 402.1745 0.807 404.187317 28.143 422.197723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136898 PEPMASS=422.198 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=MCE-DRUG NAME=Linsitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ INCHIAUX=PKCDDUHJAFVJJB-VLZXCDOPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136898 SCANS=7174 40.460663 1.934 40.462765 1.531 79.054268 2.788 94.06501 1.507 95.049126 1.281 134.071442 1.837 159.066574 1.238 173.517334 1.275 174.102707 1.476 199.098267 1.19 206.096405 3.574 218.097122 1.859 231.092255 3.58 233.082672 3.213 244.11087 3.075 255.09198 1.695 257.107697 1.485 269.106537 4.356 270.10379 3.257 282.102783 2.415 283.122772 1.252 284.118958 4.099 286.110168 1.584 294.103424 11.715 308.119568 1.602 309.11618 3.541 310.122406 19.051001 311.129669 70.436996 322.13031 1.677 323.130829 1.465 335.129456 1.776 337.141632 6.414 347.130798 3.077 360.149902 1.761 361.143494 1.298 362.164459 1.84 363.148315 1.282 364.15564 100.0 371.128632 2.295 372.137115 3.526 375.161804 2.244 386.155334 1.293 387.160278 3.901 388.15625 3.167 402.1745 1.224 404.187256 5.141 END IONS BEGIN IONS TITLE=CCMSLIB00010136899 PEPMASS=422.198 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=MCE-DRUG NAME=Linsitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ INCHIAUX=PKCDDUHJAFVJJB-VLZXCDOPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136899 SCANS=7175 46.909203 1.664 46.911934 2.12 149.711838 1.262 149.722885 1.092 149.735886 0.823 173.525589 1.491 404.187866 2.668 422.197693 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136900 PEPMASS=422.198 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=MCE-DRUG NAME=Linsitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ INCHIAUX=PKCDDUHJAFVJJB-VLZXCDOPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136900 SCANS=7176 40.460453 1.509 40.462612 2.091 174.102524 1.442 199.09639 1.271 206.096619 2.192 310.121368 7.866 311.129486 16.813999 360.14859 1.237 362.164551 2.323 364.155518 100.0 372.13681 2.155 375.16153 1.859 387.160828 9.754 388.153442 1.493 404.187256 40.021 422.197937 21.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010136901 PEPMASS=465.094 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=MCE-DRUG NAME=203640-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1 INCHIAUX=YWCLDDLVLSQGSZ-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136901 SCANS=7177 51.022984 1.421 53.038639 1.241 63.022911 0.717 65.038597 14.166 77.038574 4.602 79.054207 0.981 89.038559 2.749 90.04641 4.163 91.054237 40.810001 92.049438 0.595 93.057304 0.849 95.049141 13.674 102.046417 1.519 103.054222 8.118 104.049477 1.281 105.044746 1.946 105.069862 4.369 106.065071 0.575 113.038727 0.451 115.054237 30.759001 116.049492 4.544 116.062057 4.279 117.057297 41.910999 117.059639 0.77 117.069901 6.164 118.065132 87.417 118.068054 1.132 126.046547 0.496 127.054291 1.107 128.049484 1.233 129.057343 1.612 130.06517 50.153999 130.067551 0.576 131.060455 1.996 131.072998 1.468 132.068237 0.452 132.080795 46.207001 140.049515 2.229 141.057281 0.954 141.070145 1.019 142.052734 1.626 142.065186 12.283 143.072998 19.271 144.044388 0.604 144.080841 17.728001 145.06488 1.718 146.060089 100.0 146.065414 0.682 148.02153 2.272 149.71579 1.617 149.717773 1.317 152.06192 1.187 153.06987 37.521999 155.06044 0.833 156.068207 2.839 157.076141 30.378 158.084 31.587999 159.080383 1.004 159.084183 0.524 159.091812 97.000999 160.075714 3.804 165.070129 1.009 169.06488 2.1 170.060272 6.685 173.517105 1.271 173.521362 0.697 173.523804 1.688 173.525864 1.429 175.032883 2.302 176.016678 1.663 184.03421 2.125 185.042084 6.826 185.071091 0.704 187.086945 1.412 188.050369 0.909 188.055954 1.062 188.070892 85.008003 197.042175 16.891001 198.049927 3.063 199.057846 1.876 203.027908 1.141 203.081833 22.929001 213.037216 13.761 221.038513 4.193 261.004272 3.224 267.043427 1.581 326.10141 1.341 419.088776 10.267 465.09375 3.497 END IONS BEGIN IONS TITLE=CCMSLIB00010136902 PEPMASS=465.094 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=MCE-DRUG NAME=203640-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1 INCHIAUX=YWCLDDLVLSQGSZ-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136902 SCANS=7178 115.054321 2.541 117.057175 2.502 117.070007 1.637 118.065086 24.635 130.065216 58.999001 132.08075 31.916 141.070145 1.198 142.052765 1.913 142.065201 6.407 143.072937 3.478 144.080902 12.213 146.060089 44.465 148.021515 2.673 152.06192 1.396 153.06987 44.139 156.068069 2.744 157.076218 28.611 158.084076 37.159 159.080383 1.181 159.091873 87.011002 160.075623 4.139 165.070114 1.187 169.06488 2.47 170.060349 6.396 173.517105 1.495 175.032913 2.708 176.016678 1.956 184.03421 2.5 185.042084 8.03 187.086945 1.66 188.050369 1.069 188.055954 1.25 188.070969 100.0 197.042175 19.870001 198.049927 3.603 199.057846 2.206 203.027908 1.343 203.081909 26.972 213.037216 16.188 221.038513 4.932 261.004272 3.792 267.043427 1.86 326.10141 1.577 419.088776 12.077 465.09375 4.114 END IONS BEGIN IONS TITLE=CCMSLIB00010136903 PEPMASS=465.094 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=MCE-DRUG NAME=203640-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1 INCHIAUX=YWCLDDLVLSQGSZ-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136903 SCANS=7179 115.054321 4.306 117.057175 4.24 117.070007 2.775 118.065086 41.755001 130.06517 100.0 132.08075 54.095001 141.070145 2.031 142.052765 3.242 142.065201 10.859 143.072937 5.895 144.080856 20.700001 146.060028 75.364998 148.021515 4.531 152.06192 2.367 153.06987 74.813004 156.068069 4.651 157.076111 48.493999 158.083923 44.293999 159.091751 62.233002 160.075623 7.016 165.070114 2.013 169.06488 4.187 170.060349 10.841 173.518051 2.534 175.032639 4.59 176.016464 3.222 184.03421 4.238 185.042084 13.611 188.070694 5.549 197.042099 33.678001 198.049805 6.107 203.081757 3.042 213.037048 27.437 END IONS BEGIN IONS TITLE=CCMSLIB00010136904 PEPMASS=465.094 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=MCE-DRUG NAME=203640-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1 INCHIAUX=YWCLDDLVLSQGSZ-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136904 SCANS=7180 130.065216 7.694 146.060272 2.822 157.076157 14.94 158.083954 17.993999 159.091782 91.983002 173.516068 1.527 187.086731 1.832 188.070816 100.0 197.041885 1.517 199.057846 2.034 203.081787 29.719 213.037689 1.63 221.038239 4.319 261.003723 2.541 267.043427 2.052 419.088623 13.322 465.09375 4.538 END IONS BEGIN IONS TITLE=CCMSLIB00010136905 PEPMASS=465.094 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=MCE-DRUG NAME=203640-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1 INCHIAUX=YWCLDDLVLSQGSZ-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136905 SCANS=7181 130.065445 11.886 144.081451 1.093 146.06041 6.411 157.076416 21.759001 158.084229 37.159 159.080383 1.181 159.092026 87.011002 170.060303 1.069 175.033478 1.34 176.016876 1.956 187.087204 1.332 188.050369 1.069 188.055954 1.25 188.071106 100.0 197.042755 3.407 198.050323 1.122 199.057846 2.206 203.027908 1.343 203.082031 26.972 213.037781 3.754 221.038742 4.932 261.004608 3.792 326.10141 1.577 419.08902 6.584 END IONS BEGIN IONS TITLE=CCMSLIB00010136906 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=MCE-DRUG NAME=8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc2c1nccc2 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=3 SPECTRUMID=CCMSLIB00010136906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136906 SCANS=7182 41.038658 0.043 44.979321 0.463 45.987144 0.494 46.994957 1.946 48.00288 0.051 48.990749 0.114 50.015182 0.084 51.022961 0.623 53.038551 0.373 54.046448 0.027 55.934376 0.118 57.069759 0.086 57.934734 1.205 58.932583 0.612 59.940399 0.088 61.010567 0.731 62.015106 0.133 62.018387 3.074 62.022049 0.078 62.989815 0.993 63.022938 0.746 63.997616 0.091 64.014183 0.093 64.030777 0.162 65.038574 2.571 66.046417 0.082 70.957718 0.202 71.929306 0.055 72.937035 0.251 72.958176 0.066 73.010551 0.315 73.955978 0.208 74.015114 0.028 74.927414 0.239 74.937401 0.097 75.022881 1.362 75.935265 0.563 75.94529 0.081 76.018188 0.024 77.03849 2.168 77.950905 0.051 78.013283 0.901 78.033813 0.198 78.046371 0.021 79.021126 2.478 79.041771 0.081 80.024521 0.059 80.049355 0.059 81.016869 0.131 88.968369 0.049 89.038589 2.73 90.037148 0.175 90.046417 1.798 90.904701 0.022 90.914742 0.065 90.947571 0.081 91.049942 0.022 91.054192 15.327 91.056831 0.082 91.060402 0.18 91.064461 0.213 91.067291 0.147 91.91243 0.245 92.049423 0.183 93.945869 0.191 95.049072 5.252 95.055725 0.081 95.059738 0.056 96.04438 0.281 101.038559 2.354 102.033791 0.423 105.044701 1.08 109.064873 0.107 109.922951 0.099 110.060341 0.056 116.004997 0.046 116.049469 0.109 116.909676 0.051 117.052467 0.028 117.057335 8.726 117.062141 0.041 117.065628 0.14 117.076912 0.085 118.054352 0.048 118.060158 0.081 118.065125 17.888 118.069099 0.161 118.073074 0.234 118.085358 0.107 119.049149 4.552 119.058113 0.09 119.907547 0.257 120.044426 0.73 122.930809 0.139 123.991394 0.194 124.492325 0.165 124.990921 0.582 125.490654 1.733 127.041733 0.278 128.0495 17.806999 128.058685 0.259 128.071777 0.147 129.044785 4.995 130.040085 0.895 133.997101 0.048 134.920212 0.1 136.92012 0.113 136.999008 0.086 137.918182 0.275 138.935928 0.149 145.052368 0.383 145.986847 0.07 146.060074 100.0 146.062897 0.043 146.066818 0.022 146.070679 1.218 146.081375 0.68 146.08725 0.672 146.095657 0.364 146.102356 0.135 146.110825 0.084 146.117462 0.048 147.480835 0.063 147.980682 0.603 149.714478 0.051 149.716949 0.067 150.951263 0.196 151.943817 0.106 152.941772 0.642 152.952286 0.139 153.948944 0.331 153.959656 0.785 154.957489 0.1 154.96257 0.022 155.492416 0.186 155.928482 0.105 156.055679 0.067 156.946365 0.072 173.524246 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010136907 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=MCE-DRUG NAME=8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc2c1nccc2 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=3 SPECTRUMID=CCMSLIB00010136907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136907 SCANS=7183 44.979309 0.463 45.987144 0.494 46.994957 1.946 48.00288 0.051 48.990749 0.114 51.022915 0.623 53.038528 0.373 55.934376 0.118 57.069759 0.086 57.934727 1.205 58.932571 0.612 59.940399 0.088 61.010567 0.731 62.018387 3.074 62.022049 0.078 62.989815 0.993 63.997616 0.091 64.014183 0.093 65.03849 0.777 70.957718 0.202 71.929306 0.055 72.937035 0.251 72.958176 0.066 73.010521 0.315 73.955963 0.208 74.927414 0.239 74.937401 0.097 75.022835 1.362 75.935257 0.563 75.94529 0.081 77.038483 2.168 77.950905 0.051 78.013283 0.901 78.033791 0.088 79.021126 2.478 79.041931 0.052 80.024521 0.059 80.049355 0.059 81.016869 0.131 88.968369 0.049 89.03875 0.112 90.037148 0.175 90.046387 0.234 90.914742 0.065 90.947571 0.081 91.054146 15.327 91.060402 0.18 91.064461 0.213 91.067291 0.147 91.91243 0.245 92.049408 0.183 93.945869 0.191 95.049057 5.252 95.055725 0.081 95.059738 0.056 96.044304 0.139 101.038559 2.354 102.033783 0.423 105.044693 1.08 109.064903 0.107 109.922951 0.099 110.060341 0.056 116.004997 0.046 116.049377 0.109 116.909676 0.051 117.057335 8.726 117.065628 0.14 117.076912 0.085 118.054352 0.048 118.065102 13.407 118.073357 0.234 118.085358 0.107 119.049149 4.552 119.058113 0.09 119.907547 0.257 120.044434 0.73 122.930809 0.139 123.991394 0.194 124.492325 0.165 124.990921 0.582 125.490654 1.733 127.041771 0.278 128.0495 17.806999 128.058685 0.259 128.071777 0.147 129.044785 4.995 130.0401 0.895 133.997101 0.048 134.920212 0.1 136.92012 0.113 136.999008 0.086 137.918182 0.275 138.935928 0.149 145.052383 0.383 145.986847 0.07 146.060074 100.0 146.070679 1.218 146.081375 0.68 146.08725 0.672 146.095657 0.364 146.102356 0.135 146.110825 0.084 146.117462 0.048 147.480835 0.063 147.980682 0.603 150.951263 0.196 151.943817 0.106 152.941772 0.642 152.952286 0.139 153.948944 0.331 153.959656 0.785 154.957657 0.1 155.492416 0.186 155.928482 0.105 156.055679 0.067 156.946365 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010136908 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=MCE-DRUG NAME=8-HYDROXYQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc2c1nccc2 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=3 SPECTRUMID=CCMSLIB00010136908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136908 SCANS=7184 44.979309 2.6 45.987148 2.777 46.994953 10.929 48.00285 0.285 48.990749 0.639 51.022915 3.496 53.038528 2.095 55.934376 0.664 57.069748 0.346 57.934727 6.767 58.932571 3.436 59.940399 0.496 61.010567 4.103 62.018387 8.59 62.989803 5.575 63.997616 0.509 64.014122 0.406 65.03849 4.362 70.957718 1.133 71.929306 0.311 72.937035 1.411 72.958176 0.371 73.010544 1.15 73.955963 1.166 74.927414 1.34 74.937401 0.545 75.022835 7.646 75.935257 3.163 75.94529 0.454 77.038483 12.175 77.950905 0.289 78.013245 1.043 78.033791 0.495 79.021217 0.526 79.041931 0.291 80.049355 0.333 88.968369 0.277 89.03875 0.63 90.046387 1.313 90.914742 0.366 90.947571 0.455 91.054146 86.072998 91.060402 1.013 91.064461 1.194 91.067291 0.824 91.91243 1.375 92.049408 1.027 93.945869 1.072 95.049057 29.495001 95.055725 0.457 95.059738 0.312 96.044304 0.779 101.038559 13.217 102.033783 2.375 105.044693 6.062 109.064903 0.602 109.922951 0.555 110.060341 0.314 116.049377 0.614 116.909676 0.287 117.057335 49.001999 117.065628 0.786 117.076912 0.475 118.054352 0.272 118.065102 75.289001 118.073357 1.316 118.084633 0.602 119.049149 25.563999 119.058113 0.506 119.907547 1.446 120.044434 4.099 127.041771 1.561 128.0495 100.0 128.058685 1.456 128.071777 0.825 129.044785 28.049999 130.0401 5.025 134.920319 0.297 137.918137 0.878 138.935928 0.835 145.052322 2.15 146.060181 80.088997 146.07074 0.983 146.087479 0.523 153.959396 0.68 155.928116 0.296 156.055679 0.378 156.946365 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010136909 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=MCE-DRUG NAME=8-HYDROXYQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc2c1nccc2 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=3 SPECTRUMID=CCMSLIB00010136909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136909 SCANS=7185 45.987179 0.118 46.994987 0.199 48.002918 0.046 57.069778 0.067 61.010597 0.333 62.018417 2.106 62.989868 0.369 64.014267 0.059 73.010559 0.315 78.013313 0.901 79.021149 2.478 80.024521 0.059 81.016884 0.131 90.037163 0.175 116.004997 0.046 118.065132 0.212 118.086029 0.053 122.930893 0.053 123.991348 0.194 124.49234 0.165 124.990974 0.582 125.490707 1.733 128.049591 0.046 133.997101 0.048 134.920273 0.052 136.919998 0.047 136.999008 0.086 137.918304 0.13 145.052719 0.07 145.986847 0.07 146.060104 100.0 146.08139 0.68 146.087311 0.672 146.095764 0.364 146.102158 0.135 146.11084 0.084 146.117462 0.048 147.480835 0.063 147.980698 0.603 150.951324 0.196 151.943832 0.07 152.941833 0.434 152.952286 0.139 153.949066 0.331 153.959778 0.534 154.957718 0.1 155.492416 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010136910 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=MCE-DRUG NAME=8-HYDROXYQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc2c1nccc2 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=3 SPECTRUMID=CCMSLIB00010136910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136910 SCANS=7186 45.98711 0.223 46.994961 0.42 57.069748 0.101 61.010544 0.648 62.018364 3.628 62.022049 0.092 62.989796 0.61 64.014175 0.11 73.01046 0.351 78.013252 1.04 79.021095 1.956 81.016853 0.111 90.037132 0.134 118.065063 0.81 118.085991 0.079 122.930779 0.165 123.991478 0.119 124.492294 0.115 124.990822 0.387 125.490578 1.354 128.049637 0.14 134.92012 0.118 136.920166 0.133 137.918137 0.325 146.060013 100.0 146.070679 1.438 146.081345 0.706 146.087158 0.717 146.09552 0.327 146.10257 0.157 146.110809 0.096 147.980545 0.101 150.951157 0.152 151.943817 0.126 152.941742 0.757 153.948792 0.322 153.959625 0.926 154.957596 0.113 155.928665 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010136911 PEPMASS=309.185 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=MCE-DRUG NAME=Gestrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC INCHI=InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=BJJXHLWLUDYTGC-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136911 SCANS=7187 43.017784 0.746 53.002052 0.836 53.038601 0.376 55.017704 1.583 55.054104 1.935 65.038361 0.44 67.054016 1.391 69.069748 0.353 74.930733 3.763 77.038437 0.569 79.054024 2.89 81.033249 1.363 81.069702 0.793 83.048965 2.103 91.054039 6.428 93.06971 1.967 95.049019 1.711 95.085335 0.774 103.05394 0.726 105.069756 3.766 107.049042 5.792 107.085236 0.667 109.064545 0.823 115.054176 1.661 116.062035 0.447 117.069801 3.434 119.085365 2.474 121.064583 0.791 128.062057 2.122 129.069778 3.937 130.077393 0.627 131.049103 0.615 131.085449 1.91 133.064713 3.993 133.101288 0.557 135.080383 3.257 141.069885 3.578 142.077896 1.184 143.085587 2.149 144.056946 1.086 145.064865 1.686 145.101028 0.853 146.072556 0.65 147.080353 1.081 149.706558 0.19 149.710098 0.343 149.713074 0.49 149.715469 0.822 149.718567 0.511 149.721725 0.371 149.729828 0.194 152.061935 0.764 152.944839 2.02 153.069946 2.081 154.077621 1.494 155.085571 3.651 156.093323 0.597 157.064819 3.207 157.101044 1.334 158.072586 0.469 159.080414 3.526 159.117325 0.344 161.096039 0.802 165.070053 3.462 166.077835 2.235 167.085846 3.2 168.09346 0.953 169.064316 0.354 169.101227 2.363 170.073044 0.315 170.955551 3.22 171.080627 1.482 171.117416 0.727 172.088776 0.327 173.096283 0.588 173.523895 0.502 173.525864 0.434 173.532104 0.331 174.104599 0.326 178.077942 3.033 179.085754 3.682 180.093719 1.237 181.064972 0.686 181.10141 3.722 182.073135 0.557 182.109894 0.347 183.080841 2.014 183.117035 1.464 184.088303 1.009 185.096237 2.19 186.104568 0.942 187.054749 0.165 187.111816 0.56 188.966217 1.553 189.069992 0.916 190.077988 0.407 191.0858 2.204 192.093582 1.672 193.101486 2.403 194.073334 0.432 194.109192 0.396 195.080841 1.488 195.117004 1.266 196.088364 0.905 197.096268 2.902 197.13295 0.449 198.104187 2.727 199.112045 18.489 200.062256 0.352 200.120056 1.744 201.070129 0.285 202.078156 0.828 203.085892 1.645 204.093933 1.097 205.101578 1.905 206.10939 0.727 207.081421 0.369 207.117142 0.6 208.088776 0.427 209.096375 1.782 210.104477 1.53 211.112244 1.609 212.120102 1.855 213.127838 1.501 215.085983 0.948 216.094345 0.761 217.101715 0.927 218.110275 0.479 219.080734 0.547 219.117569 1.323 220.12529 0.408 221.096497 0.561 221.132935 0.588 223.112183 0.504 224.062576 0.202 224.120605 0.46 225.127533 0.693 226.078094 0.664 226.1362 0.616 227.085999 0.211 227.144852 0.313 228.093918 0.392 228.151505 1.396 229.101959 0.864 230.10936 0.344 230.958832 1.886 231.080811 0.61 231.117294 0.632 232.088867 0.184 233.096664 0.862 233.133377 0.432 234.104507 0.447 235.11261 0.714 235.148727 0.447 237.12764 1.78 239.143326 2.229 241.159012 11.685 243.117691 0.417 244.12471 0.188 245.133118 0.234 246.104248 0.316 247.112518 0.83 247.147263 0.42 248.120117 0.459 248.969666 1.292 249.127808 0.739 249.163956 0.584 261.128387 0.686 262.135498 2.818 263.143311 1.653 280.146149 0.545 281.15387 1.221 291.174805 10.137 309.185272 100.0 309.267944 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010136912 PEPMASS=309.185 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=MCE-DRUG NAME=Gestrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC INCHI=InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=BJJXHLWLUDYTGC-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136912 SCANS=7188 43.017784 0.746 53.002052 0.836 53.038601 0.376 55.017704 1.583 55.054073 1.935 65.038361 0.44 67.054016 1.391 69.069748 0.353 74.930687 3.763 77.038437 0.569 79.053986 2.89 81.033249 1.363 81.069702 0.793 83.048889 2.103 91.054001 6.428 93.06971 1.967 95.048965 1.711 95.085335 0.774 103.05394 0.726 105.069717 3.766 107.048996 5.792 107.085236 0.667 109.064545 0.823 115.054138 1.661 116.062035 0.447 117.069794 3.434 119.085365 2.474 121.064529 0.791 128.062012 2.122 129.069763 3.937 130.077393 0.627 131.049103 0.615 131.085449 1.91 133.064682 3.993 133.101288 0.557 135.080383 3.257 141.069855 3.578 142.077896 1.184 143.085587 2.149 144.056946 1.086 145.06485 1.686 145.101028 0.853 146.072556 0.65 147.080353 1.081 152.061935 0.764 152.944733 2.02 153.069931 2.081 154.077545 1.494 155.085571 3.651 156.093323 0.597 157.064789 3.207 157.101044 1.334 158.072586 0.469 159.080414 3.526 159.117325 0.344 161.096039 0.802 165.070053 3.462 166.07782 2.235 167.085846 3.2 168.09346 0.953 169.064316 0.354 169.101196 2.363 170.073044 0.315 170.955368 1.366 171.080627 1.482 171.117416 0.727 172.088776 0.327 173.096283 0.588 173.522522 0.448 173.525757 0.434 173.532104 0.331 174.104599 0.326 178.077911 3.033 179.085724 3.682 180.093735 1.237 181.065002 0.686 181.10141 3.722 182.073135 0.557 182.109894 0.347 183.080917 2.014 183.116943 1.464 184.088257 1.009 185.096237 2.19 186.104568 0.942 187.111816 0.56 188.96611 0.384 189.069473 0.352 190.078171 0.407 191.085861 2.204 192.093582 1.672 193.101501 2.403 194.073334 0.432 194.109192 0.396 195.080887 1.488 195.117004 1.266 196.088364 0.905 197.096298 2.902 197.13295 0.449 198.104279 2.727 199.112061 18.489 200.120056 1.744 202.078262 0.828 203.085983 1.645 204.094009 1.097 205.101639 1.905 206.109451 0.727 207.081421 0.369 207.117279 0.6 208.088776 0.427 209.096375 1.782 210.104477 1.53 211.112244 1.609 212.120178 1.855 213.127838 1.501 215.085938 0.948 216.094482 0.761 217.101868 0.927 218.110275 0.479 219.080795 0.547 219.117645 1.323 220.125397 0.408 221.096542 0.561 221.132874 0.583 223.112183 0.504 224.120605 0.46 225.127533 0.693 225.129654 0.366 226.1362 0.616 227.144852 0.313 228.094559 0.336 228.151505 1.396 229.102081 0.864 230.958832 1.886 233.096741 0.862 233.133987 0.432 234.104675 0.447 235.112747 0.714 235.148727 0.447 237.12764 1.78 239.143295 2.229 241.159027 3.997 243.117691 0.417 246.104248 0.316 247.112961 0.83 247.147263 0.42 248.969666 1.292 249.127701 0.461 249.163788 0.417 261.128632 0.686 262.135437 2.818 263.143311 1.653 280.146149 0.545 281.15387 1.221 291.174866 9.521 309.185272 100.0 309.267944 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010136913 PEPMASS=309.185 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=MCE-DRUG NAME=Gestrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC INCHI=InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=BJJXHLWLUDYTGC-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136913 SCANS=7189 43.017784 4.033 53.002052 4.521 53.038601 2.033 55.017704 8.564 55.054073 10.467 65.038361 2.38 67.054016 7.525 69.069748 1.909 74.930687 20.353001 77.038437 3.077 79.053986 15.631 81.033249 7.374 81.069702 4.288 83.048889 11.376 91.054001 34.766998 93.06971 10.64 95.048965 9.254 95.085457 4.186 103.05394 3.927 105.069717 20.368999 107.048996 31.325001 107.085327 3.606 109.064545 4.449 115.054138 8.984 116.062035 2.417 117.069794 18.573 119.085411 13.381 121.064713 4.28 128.062012 11.477 129.069763 21.296 130.077393 3.391 131.049103 3.328 131.085449 10.333 133.064728 21.597 133.101288 3.01 135.080429 17.613001 141.069855 19.35 142.077896 6.403 143.085587 11.624 144.056946 5.876 145.06485 9.117 145.101227 4.615 146.072556 3.517 147.080582 5.848 152.061935 4.135 152.945023 3.332 153.069931 11.256 154.077545 8.082 155.085571 19.747999 156.093323 3.228 157.064896 17.344 157.101242 7.215 158.072586 2.534 159.080505 19.069 159.117325 1.859 161.096207 4.338 165.070053 18.725 166.07782 12.09 167.085846 17.306 168.09346 5.154 169.064316 1.914 169.101303 12.778 170.073044 1.703 170.955704 3.217 171.080627 8.015 171.117416 3.932 172.088776 1.766 173.096756 2.77 173.532104 1.793 174.104599 1.761 178.077911 16.405001 179.085846 19.913 180.093735 6.688 181.065002 3.712 181.10144 20.129 182.073135 3.01 182.109894 1.876 183.080917 10.895 183.117279 7.919 184.088257 5.459 185.09642 11.846 186.104568 5.095 187.111832 3.027 189.069473 1.904 190.078171 2.203 191.085861 11.92 192.093582 9.043 193.101517 12.996 194.073334 2.334 194.109192 2.141 195.080887 8.046 195.117111 6.847 196.088364 4.897 197.096481 15.694 197.13295 2.429 198.104279 14.751 199.112076 100.0 200.120056 9.432 202.078262 4.48 203.085983 8.896 204.094009 5.935 205.101639 10.305 206.109451 3.933 207.081421 1.995 207.117355 3.224 208.088776 2.307 209.096619 9.639 210.104477 8.275 211.112457 8.704 212.120178 10.033 213.127838 8.12 215.085938 5.125 216.094482 4.114 217.101868 5.011 218.110275 2.589 219.080795 2.96 219.117645 7.156 220.125397 2.209 221.096863 3.035 221.133194 3.054 223.112442 2.727 224.120605 2.489 225.129654 1.98 226.1362 3.331 227.144852 1.69 228.094559 1.817 228.151764 5.838 229.102081 4.675 233.096741 4.66 233.133987 2.336 234.105621 2.417 235.113815 2.168 237.12825 3.156 239.144028 3.361 241.15947 16.464001 243.117691 2.257 246.104248 1.709 247.112961 4.488 261.128632 3.711 262.135925 6.001 263.144684 3.047 END IONS BEGIN IONS TITLE=CCMSLIB00010136914 PEPMASS=309.185 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=MCE-DRUG NAME=Gestrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC INCHI=InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=BJJXHLWLUDYTGC-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136914 SCANS=7190 119.085228 0.414 152.945038 0.608 159.080048 0.416 170.955231 0.699 173.525757 0.434 183.11676 0.49 185.095779 0.562 188.96611 0.384 195.116623 0.341 197.095856 0.434 209.096191 0.364 225.127853 0.389 228.151642 0.472 230.958832 1.886 235.112427 0.385 237.127533 0.721 239.143311 1.086 241.158615 1.384 248.969666 1.292 262.135345 1.635 263.142853 1.015 281.154053 0.856 291.174957 7.782 309.185272 100.0 309.267975 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010136915 PEPMASS=309.185 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=MCE-DRUG NAME=Gestrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC INCHI=InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=BJJXHLWLUDYTGC-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136915 SCANS=7191 95.085121 0.677 107.085098 0.754 119.085274 0.815 121.064255 0.849 133.064377 1.126 135.080231 1.285 145.100647 0.691 147.079956 0.964 152.94455 3.215 157.064102 0.731 157.100327 0.603 159.080261 1.901 161.095825 0.949 169.100647 0.769 170.955292 2.175 173.095871 0.935 173.522522 0.713 179.084747 0.707 181.101273 1.147 183.116577 1.793 185.096054 1.249 187.111786 0.828 193.101456 0.811 197.095963 1.621 199.111664 1.434 207.117203 0.954 209.095764 0.987 211.111694 1.001 221.096115 0.681 221.132553 0.928 223.111816 0.594 225.12735 1.103 228.151245 2.222 230.958832 2.437 234.103592 0.626 235.112305 1.137 235.148727 0.712 237.127487 2.834 239.143082 3.548 241.158829 6.363 247.147263 0.669 249.127701 0.733 249.163788 0.663 262.135284 4.485 263.143097 2.631 280.146149 0.867 281.153748 1.943 291.174805 15.155 309.185242 100.0 309.267914 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010136916 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136916 SCANS=7192 41.026085 0.96 42.033928 2.712 43.029171 4.244 46.7687 0.153 49.774227 0.121 50.015175 0.57 51.023003 2.011 52.018242 1.443 52.030815 0.316 53.038651 0.156 54.010082 0.157 54.033886 0.343 54.046452 1.507 55.017876 0.26 56.049564 0.778 57.025429 0.205 57.070045 0.345 59.060501 0.113 60.780315 0.18 62.015137 0.364 63.022957 13.01 64.018204 1.194 64.030769 7.742 65.026024 1.22 65.038605 1.191 66.021263 0.404 66.033844 0.448 67.029083 1.44 67.041672 2.154 67.529938 0.11 68.049545 0.142 69.032188 0.211 71.286812 0.158 74.015083 0.138 75.022957 0.397 76.018188 0.913 77.026024 0.258 77.038605 1.445 78.033852 1.908 78.046432 0.232 79.02916 0.124 79.041687 0.456 79.05426 0.364 80.049507 0.363 81.033508 0.371 81.05735 0.116 84.055656 6.47 88.018211 0.16 88.030861 0.158 89.038605 1.023 90.033859 3.158 90.04644 0.651 91.041672 18.177999 91.044495 0.257 91.054253 1.204 92.025688 0.861 92.036934 0.986 92.049522 0.915 93.044785 0.271 93.057358 0.495 94.065186 0.141 95.036598 0.142 95.049171 1.491 96.044418 0.74 100.018188 0.583 101.026054 0.594 102.033852 0.481 102.04644 0.34 103.029121 0.331 103.041687 0.558 103.05426 4.499 104.036964 0.257 104.049522 3.836 105.044777 1.439 105.057358 2.203 106.028664 0.138 106.040108 0.154 106.052612 0.43 106.065186 0.645 107.060516 0.159 108.044479 0.169 109.052254 0.212 110.059181 0.277 114.03389 1.114 114.046486 0.171 115.029137 0.32 115.04171 1.854 115.054291 1.654 116.036957 0.421 116.049538 1.939 116.062195 0.149 117.044777 4.632 117.057343 1.627 117.069962 0.55 118.028862 0.193 118.040024 0.186 118.052589 25.674999 118.054726 0.228 118.057381 0.19 118.065147 0.754 119.036621 10.488 119.038666 0.149 119.04866 0.2 119.060425 2.185 120.044441 0.305 120.080894 0.243 121.039711 0.358 127.029137 0.368 127.054276 0.341 128.036972 0.518 128.049561 2.126 128.062119 0.421 129.044785 1.56 129.057358 2.146 129.069916 0.239 130.0401 0.262 130.052628 0.519 130.065216 6.49 131.024078 1.168 131.04805 0.122 131.060455 9.54 131.073029 0.772 132.044495 0.852 132.05574 0.698 132.068283 4.329 132.080841 0.211 133.039688 0.233 133.052307 1.378 133.063538 1.496 133.076141 1.425 134.047592 0.287 134.060104 0.884 134.071396 0.144 135.055359 1.685 140.049591 1.079 141.04483 1.353 141.057388 0.337 142.040085 0.544 142.052658 2.71 142.065231 1.651 143.047913 1.039 143.060501 1.696 143.073044 2.103 144.032013 0.235 144.05574 3.488 144.068314 0.593 144.080872 2.931 145.039749 1.658 145.051132 0.878 145.064194 0.473 145.076111 1.622 145.08873 0.191 146.04071 0.146 146.047546 20.48 146.060135 0.651 146.071365 0.744 146.083939 0.826 146.096497 0.197 147.055374 3.21 147.079117 0.19 147.091736 1.023 148.050674 0.202 148.075729 0.28 148.087219 0.116 149.071014 0.494 149.698959 0.156 149.703827 0.205 149.706345 0.21 149.711288 0.281 149.713531 0.319 149.716156 0.661 149.719086 0.314 149.725189 0.223 149.727356 0.209 149.7323 0.099 153.044785 0.327 154.040054 1.061 154.052689 0.281 154.065216 1.285 155.024002 0.135 155.035263 0.172 155.048035 0.15 155.06044 7.544 155.073029 0.186 156.055725 1.326 156.068268 8.433 156.080917 0.476 157.052292 0.162 157.063568 2.606 157.076141 3.973 157.088669 0.178 158.047638 0.176 158.060059 0.317 158.071396 11.3 158.083908 0.183 158.09639 0.13 159.042877 0.119 159.05545 2.404 159.066742 2.275 159.079224 3.458 159.091858 0.264 160.05069 0.575 160.063263 4.888 160.074844 0.565 160.087097 0.369 161.034653 0.164 161.058594 0.65 161.071106 3.891 162.066528 0.232 162.078934 1.228 163.050369 4.371 166.052902 0.176 167.04805 0.43 167.060593 0.715 168.055832 2.285 168.06842 0.569 169.051163 0.308 169.06366 2.043 169.076233 4.315 170.047668 1.262 170.059616 0.142 170.071533 1.893 170.084061 4.106 171.042953 0.373 171.055511 0.611 171.066818 0.44 171.079361 0.957 171.091873 8.035 171.096237 0.119 172.050751 3.265 172.06337 0.154 172.074951 0.683 172.087128 2.563 172.099716 1.379 173.046036 1.358 173.058578 0.513 173.071213 0.612 173.082672 0.417 173.095047 0.707 173.107803 0.13 173.521194 0.239 173.524231 0.348 173.526398 0.252 173.529663 0.227 174.054092 0.146 174.066528 0.491 174.078979 0.161 174.090408 0.746 174.102875 0.521 175.086868 2.631 176.081833 0.247 176.093277 0.122 177.066025 0.247 180.055908 0.346 181.063705 0.578 181.076263 0.464 182.059021 0.374 182.071548 3.483 182.084106 0.332 183.055588 0.325 183.066849 0.95 183.079376 0.774 183.091934 0.211 184.050873 0.154 184.06337 3.81 184.074631 1.092 184.087204 1.323 185.05864 0.337 185.071243 4.05 185.082443 10.382 185.095032 0.405 185.107666 0.414 186.056381 0.147 186.066422 18.981001 186.077621 0.848 186.090332 0.566 186.102768 0.858 186.11554 0.152 187.061722 4.918 187.066208 0.189 187.074234 66.543999 187.082169 0.336 187.084335 0.527 187.086853 0.606 187.094131 0.297 187.098053 1.601 187.123169 0.945 188.045776 0.278 188.069489 3.373 188.082092 1.269 188.093307 1.441 188.118423 0.294 189.077393 0.142 194.071533 0.128 195.066772 1.013 196.050903 0.459 196.062012 0.224 196.0746 0.304 196.087311 0.121 197.046021 0.305 197.070602 0.886 197.082428 2.882 198.053955 0.227 198.066467 0.273 198.078888 0.559 198.09024 4.355 198.102829 0.411 199.049164 0.487 199.061798 1.247 199.074707 0.561 199.083878 0.295 199.086975 27.107 199.093323 0.508 199.097992 66.917999 199.106689 0.297 199.108841 0.524 200.069656 3.821 200.082184 7.38 200.093964 12.813 200.10585 51.730999 200.117599 0.708 201.077393 2.739 201.089951 3.202 201.101273 1.565 201.113724 0.47 202.085358 0.185 202.097778 2.253 203.093079 0.971 209.082535 0.957 210.066589 0.725 210.077866 0.249 210.090393 2.213 211.061859 0.425 211.074371 0.69 211.085251 0.128 211.098206 0.651 212.069656 2.208 212.082199 1.016 212.093475 1.504 212.106293 0.12 213.065277 0.176 213.077408 23.386999 213.102615 0.201 213.113831 0.349 214.072678 5.13 214.08522 0.398 214.097809 0.201 214.121567 0.259 215.080521 0.109 215.093124 2.194 215.105774 0.181 215.118271 1.71 215.129456 2.668 216.113586 0.57 216.124771 0.22 216.127335 0.239 224.093369 0.135 225.077484 0.308 225.101242 0.197 225.113983 0.23 226.085388 0.252 226.0979 0.416 226.109146 0.327 227.087616 0.262 227.093185 25.625 227.104614 0.821 228.083618 0.196 228.088882 3.503 228.096039 0.268 228.100952 100.0 228.111664 0.368 228.114334 0.684 228.117889 0.156 228.12175 0.112 228.125122 0.374 228.127579 0.262 229.096283 11.9 229.108795 2.255 230.104279 0.196 238.096527 0.144 240.075928 0.405 241.108658 0.568 241.119873 1.533 242.104553 0.11 242.116653 0.352 242.127716 1.156 243.102844 0.314 243.105515 0.16 243.109695 0.698 243.112579 0.52 243.124359 94.900002 243.136032 0.431 243.138962 0.587 243.143448 0.257 243.153259 0.231 244.119598 8.05 251.104141 0.148 253.096436 0.127 253.120163 0.905 254.103867 0.157 255.099319 4.436 269.115082 2.494 270.105865 0.204 270.108887 0.179 270.122803 33.992001 270.140259 0.165 285.074249 0.253 285.116943 0.38 285.122192 0.145 285.12738 0.409 285.131073 0.251 285.146362 66.313004 285.16095 0.433 285.164581 0.49 341.110352 0.403 341.169891 0.273 341.208282 61.861 341.304901 0.5 END IONS BEGIN IONS TITLE=CCMSLIB00010136917 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136917 SCANS=7193 42.034065 0.503 43.029152 1.8 56.049664 0.427 57.070045 0.558 84.055603 3.096 129.04454 0.421 133.076294 1.489 134.059982 0.595 143.060623 0.937 146.047653 2.562 158.071487 0.502 159.079025 0.589 160.063385 0.783 161.071182 6.29 162.078995 1.849 170.071899 1.145 173.519852 0.386 173.522156 0.52 173.524811 0.545 173.529663 0.367 175.086945 1.668 176.081161 0.379 184.087372 0.581 185.082718 1.544 186.066696 1.594 187.074371 20.455999 187.094131 0.48 188.069397 1.071 197.070038 0.917 199.083878 0.477 199.098541 0.961 200.10611 2.089 201.101379 0.99 202.097839 3.407 203.093292 1.57 210.090652 1.069 211.098328 1.002 212.093597 2.431 213.07782 0.836 214.0728 1.329 215.092224 0.443 215.12915 1.133 216.127335 0.387 226.109177 0.521 227.093719 1.565 228.101151 17.718 228.127579 0.423 229.096893 3.463 241.118927 0.664 242.126938 0.384 243.102844 0.507 243.124756 29.049 243.153259 0.374 244.119751 4.159 253.120499 1.235 255.099564 3.216 269.115356 0.958 270.123138 8.806 285.074249 0.409 285.116913 0.614 285.14679 62.505001 341.110352 0.651 341.169891 0.441 341.208282 100.0 341.304901 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010136918 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136918 SCANS=7194 42.034065 2.461 43.029175 8.797 56.049664 2.086 57.070045 2.728 84.055626 15.135 129.04454 2.059 133.076294 7.28 134.059982 2.908 143.060623 4.582 146.047653 12.526 158.071487 2.455 159.079025 2.877 160.063385 3.829 161.071198 30.746 162.079163 9.037 170.071899 5.598 173.52417 2.487 175.086914 8.156 176.081161 1.852 184.087372 2.839 185.082718 7.546 186.066696 7.791 187.074417 100.0 187.094131 2.347 188.069397 5.235 197.070038 4.484 199.083878 2.332 199.098541 4.696 200.10611 10.211 201.101257 4.84 202.097824 14.775 203.093445 7.674 210.090652 5.227 211.098328 4.9 212.093719 11.882 213.07782 4.088 214.0728 6.494 215.092224 2.167 215.128967 5.537 216.127335 1.893 226.109177 2.546 227.093704 7.65 228.10112 86.615997 228.127579 2.069 229.097153 16.568001 241.118927 3.245 242.126938 1.879 243.124695 96.394997 244.11969 8.211 253.120682 4.062 255.099564 15.721 269.115112 4.681 270.122894 22.396999 285.146729 30.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010136919 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136919 SCANS=7195 173.519852 0.386 243.123886 0.414 285.145966 15.198 341.110352 0.651 341.169891 0.441 341.208221 100.0 341.304901 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010136920 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136920 SCANS=7196 43.029041 0.53 84.055534 1.892 161.071121 3.132 162.078583 1.212 173.522156 0.832 173.525406 0.872 173.529663 0.587 175.087006 0.758 185.082703 0.526 187.074265 13.786 201.101715 0.587 202.097839 5.45 203.09314 2.432 212.093399 2.43 215.12973 0.561 227.093811 0.482 228.101257 12.115 229.096634 5.54 243.102844 0.812 243.124817 46.474998 243.153259 0.598 244.119781 6.654 253.120377 1.976 255.099594 2.44 269.116089 0.552 270.12326 14.089 285.074249 0.655 285.116913 0.982 285.147003 100.0 341.209686 5.503 END IONS BEGIN IONS TITLE=CCMSLIB00010136921 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136921 SCANS=7197 42.034065 2.461 43.029232 8.797 56.049664 2.086 57.070045 2.728 84.055695 15.135 129.04454 2.059 133.076355 7.28 134.059982 2.908 143.060623 4.582 146.047699 12.526 158.071487 2.455 159.079025 2.877 160.063385 3.829 161.071274 30.746 162.079163 9.037 170.07193 5.598 173.52417 2.487 175.087204 8.156 176.081161 1.852 184.087372 2.839 185.082703 7.546 186.066757 7.791 187.074493 100.0 187.094131 2.347 188.069397 5.235 197.070038 4.484 199.083878 2.332 199.098541 4.696 200.105988 10.211 201.101257 4.84 202.097931 14.775 203.093277 7.674 210.090652 5.227 211.098495 4.9 212.093567 11.882 213.078125 4.088 214.072983 6.494 215.092224 2.167 215.128967 5.537 216.127335 1.893 226.109177 2.546 227.093597 7.65 228.101151 86.615997 228.127579 2.069 229.097076 16.568001 241.118927 3.245 242.126938 1.879 243.124741 96.394997 244.119766 8.211 253.120682 4.062 255.099594 15.721 269.115112 4.681 270.122955 22.396999 285.146667 30.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010136922 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136922 SCANS=7198 243.123886 0.414 285.145996 15.198 341.110352 0.651 341.208191 100.0 341.304901 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010136923 PEPMASS=341.208 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=MCE-DRUG NAME=PEXACERFONT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 INCHIAUX=LBWQSAZEYIZZCE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136923 SCANS=7199 43.029041 0.53 84.055527 1.892 161.071136 3.132 162.078583 1.212 173.529663 0.587 175.087006 0.758 185.082703 0.526 187.07428 13.786 201.101715 0.587 202.097916 5.45 203.09314 2.432 212.093399 2.43 215.12973 0.561 227.093811 0.482 228.101273 12.115 229.096832 5.54 243.102844 0.812 243.124878 46.474998 244.119736 6.654 253.120438 1.976 255.099594 2.44 269.116089 0.552 270.123352 14.089 285.074249 0.655 285.116913 0.982 285.147034 100.0 341.209717 5.503 END IONS BEGIN IONS TITLE=CCMSLIB00010136924 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=MCE-DRUG NAME=Marbofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 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=3 SPECTRUMID=CCMSLIB00010136924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136924 SCANS=7200 40.34845 0.179 40.350498 0.208 42.033726 5.095 42.035854 0.275 44.049332 5.211 44.051682 0.293 56.049248 1.58 57.057068 1.886 58.064823 0.375 70.064827 15.137 70.069298 0.534 70.071419 0.403 71.072548 0.362 72.080467 100.0 72.085236 3.413 72.087486 2.441 72.089928 1.008 72.092682 0.405 72.095352 0.293 75.022949 0.081 82.064766 0.241 85.075676 0.672 88.018257 0.109 109.044868 0.076 113.039871 0.078 116.049553 0.084 122.040039 0.9 129.0448 0.151 130.065002 0.156 136.055359 0.431 148.055664 0.235 149.709 0.073 149.711945 0.113 149.713257 0.189 149.71553 0.409 149.718628 0.186 149.720413 0.132 150.034882 0.178 157.039505 0.989 158.059738 0.522 164.050339 2.467 171.055161 0.409 173.524231 0.246 173.52655 0.135 176.050598 0.262 178.029831 1.135 180.045151 0.185 185.034561 0.689 185.07048 0.424 186.055298 0.315 188.050552 0.251 191.037109 0.389 191.061081 0.227 192.04541 2.03 204.045624 1.815 205.040833 4.502 206.061157 0.994 213.066086 0.513 215.061264 0.156 216.04538 0.154 218.048233 0.218 219.055984 0.3 231.05751 0.177 233.072357 1.49 249.03067 0.256 276.114868 2.897 277.062439 2.336 320.104706 11.798 363.092377 0.177 363.146973 10.996 END IONS BEGIN IONS TITLE=CCMSLIB00010136925 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=MCE-DRUG NAME=Marbofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 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=3 SPECTRUMID=CCMSLIB00010136925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136925 SCANS=7201 40.34845 0.179 40.350498 0.208 42.033699 5.095 42.035854 0.275 44.049316 5.211 44.051682 0.293 56.049232 1.58 57.057045 1.886 58.064823 0.375 70.064796 15.137 70.069298 0.534 70.071419 0.403 71.072548 0.362 72.080444 100.0 72.085236 3.413 72.087486 2.441 72.089928 1.008 72.092682 0.405 72.095352 0.293 82.064766 0.241 85.075676 0.672 122.039734 0.412 130.065002 0.156 136.055283 0.431 148.055481 0.235 150.034561 0.162 157.039261 0.989 158.059662 0.522 164.050262 2.467 171.055038 0.409 173.523376 0.246 176.050568 0.262 178.029678 1.135 180.045151 0.185 185.034515 0.689 185.07048 0.424 186.055298 0.315 188.050552 0.251 191.037109 0.389 191.061081 0.227 192.045258 2.03 204.045395 1.815 205.04068 4.502 206.061005 0.994 213.06601 0.513 215.061264 0.156 216.045059 0.154 218.048233 0.218 219.055984 0.3 231.05751 0.177 233.07225 1.49 249.030365 0.247 276.114899 2.897 277.062408 2.336 320.104706 11.798 363.092377 0.177 363.146973 10.996 END IONS BEGIN IONS TITLE=CCMSLIB00010136926 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=MCE-DRUG NAME=Marbofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 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=3 SPECTRUMID=CCMSLIB00010136926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136926 SCANS=7202 42.033684 7.162 42.035854 0.387 44.049313 7.325 44.051682 0.411 56.049236 2.221 57.057041 2.65 58.064831 0.527 70.064774 21.275999 70.069313 0.751 70.071426 0.567 71.072548 0.509 72.080406 100.0 72.08522 3.212 72.087395 2.275 72.089905 0.998 72.092659 0.458 82.064835 0.215 85.075653 0.945 122.039734 0.579 130.065002 0.22 136.055283 0.606 148.055481 0.33 150.034561 0.228 157.039261 1.39 158.059662 0.734 164.050262 3.467 171.055038 0.575 173.523376 0.345 176.050568 0.369 178.029678 1.595 180.045151 0.26 185.034515 0.968 185.07048 0.596 186.055298 0.442 188.050552 0.353 191.037109 0.547 191.061081 0.319 192.045273 2.853 204.045364 2.551 205.04068 6.328 206.061005 1.398 213.065918 0.721 215.061264 0.22 216.045059 0.216 218.048233 0.307 219.056137 0.421 231.05751 0.248 233.072144 0.39 249.031067 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010136927 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=MCE-DRUG NAME=Marbofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 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=3 SPECTRUMID=CCMSLIB00010136927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136927 SCANS=7203 42.033756 0.711 44.049305 1.084 56.049191 0.206 57.057087 0.215 58.064808 0.217 70.064774 7.396 70.069275 0.266 70.071404 0.203 72.080391 100.0 72.085167 3.413 72.087387 2.441 72.089943 1.008 72.092659 0.405 72.095352 0.293 82.064728 0.241 85.075623 0.47 192.045197 0.277 204.045654 0.272 205.040649 0.49 213.066208 0.223 219.055801 0.263 233.072189 1.49 249.029526 0.209 276.114777 1.193 277.062317 2.336 320.104614 5.14 363.146851 1.584 END IONS BEGIN IONS TITLE=CCMSLIB00010136928 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=MCE-DRUG NAME=Marbofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 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=3 SPECTRUMID=CCMSLIB00010136928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136928 SCANS=7204 40.34845 0.331 40.350498 0.383 42.033878 0.353 44.049461 0.528 70.064964 4.663 72.080582 100.0 72.085556 1.442 72.087845 1.984 72.089928 0.967 72.092743 0.486 85.075859 0.409 233.07251 0.739 276.114929 5.345 277.062714 1.583 320.104767 21.768999 363.092377 0.327 363.147003 20.289 END IONS BEGIN IONS TITLE=CCMSLIB00010136929 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136929 SCANS=7205 44.013168 2.29 44.049576 0.637 44.97942 2.371 51.022972 0.303 56.049496 64.639 56.05439 1.079 56.979389 0.471 57.033554 0.616 57.066963 0.521 57.069832 7.34 58.995029 7.191 59.990276 0.828 61.010715 0.392 68.979317 0.702 70.995094 0.319 71.990211 0.345 73.010612 2.37 74.059982 64.579002 74.062447 0.483 74.064583 1.082 74.067253 0.867 78.033813 0.909 82.995018 0.759 85.010689 0.608 88.021576 1.428 90.037109 1.452 91.962326 5.06 94.995003 14.886 96.002815 1.396 96.044525 0.276 97.010681 9.804 102.967079 11.636 102.96917 0.315 106.032166 1.09 109.010796 0.275 110.00592 3.194 112.021568 0.387 114.954498 0.628 122.005943 2.594 123.013702 0.362 124.021561 0.535 126.96711 0.97 128.982895 0.241 130.122589 4.171 134.005966 0.6 134.98999 0.555 136.021637 0.447 138.000961 0.294 138.967133 2.649 139.974976 23.131001 140.016586 0.338 140.982803 3.9 149.708908 0.679 149.713699 1.041 149.716217 1.749 149.720551 0.777 149.725021 0.576 149.73175 0.393 150.024734 0.585 152.016571 1.368 152.970215 0.754 152.982864 0.974 153.978012 15.822 155.993698 0.793 164.970322 0.772 165.97821 1.122 166.962189 1.892 166.985947 1.708 167.993835 1.564 170.939346 1.698 171.947266 0.426 172.955017 1.322 173.51593 0.504 173.52182 0.333 173.523972 1.066 173.526627 0.482 173.530914 0.602 179.99379 0.294 181.043137 0.681 181.973129 0.808 182.981125 1.652 183.965149 0.558 183.988846 0.641 184.955017 0.525 192.989151 0.744 193.973099 0.76 193.996964 1.4 194.009506 0.492 195.934555 0.349 195.988998 0.287 196.942535 1.631 197.926254 0.289 197.950272 6.182 198.95813 1.368 199.94458 0.662 199.965942 18.947001 209.950577 0.618 209.968216 1.91 210.999878 0.245 211.965973 1.801 213.945297 0.485 214.952988 0.243 222.999863 0.409 223.929779 0.563 224.937485 0.493 225.945282 31.778 225.972885 0.532 225.983765 0.54 226.976852 0.289 226.995178 0.843 227.961029 0.301 237.015427 0.828 237.945267 0.925 238.023331 4.022 240.956573 0.225 241.964188 2.88 242.943985 0.493 242.94809 0.4 242.971848 17.849001 243.955872 4.178 248.00769 1.197 254.971893 2.365 255.955704 0.4 255.992218 0.336 265.010254 0.335 280.987823 1.199 281.971649 0.863 297.976013 0.524 298.014038 19.796 298.998077 45.251999 299.982086 3.419 316.024475 100.0 316.110107 0.716 316.964539 0.532 317.008545 24.635 317.052368 0.56 372.086884 13.356 END IONS BEGIN IONS TITLE=CCMSLIB00010136930 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136930 SCANS=7206 44.013115 0.585 44.049603 0.637 56.049438 64.639 56.05439 1.079 57.066963 0.521 57.069832 7.34 58.994934 1.856 73.010567 2.37 74.059921 64.579002 74.064583 1.082 74.067253 0.867 90.037048 1.452 97.010757 0.685 102.966988 4.746 130.122589 4.171 139.975052 3.515 140.982864 2.507 153.97818 0.873 166.985672 0.635 167.993835 0.792 172.955078 1.024 173.51593 0.504 173.523972 1.066 173.530914 0.602 182.981934 0.697 193.972992 0.718 197.950348 2.55 199.94458 0.662 199.966003 18.947001 209.968567 1.026 211.965607 0.614 225.945465 23.937 225.972885 0.532 225.983765 0.54 226.995178 0.843 237.945038 0.567 238.023422 2.934 241.964523 1.275 242.943985 0.493 242.971893 10.438 248.007736 1.197 254.971939 0.806 280.988068 1.148 297.976013 0.524 298.013977 19.702999 298.998016 45.251999 316.024475 100.0 316.110107 0.716 316.964539 0.532 317.008514 24.635 317.052368 0.56 372.086884 13.356 END IONS BEGIN IONS TITLE=CCMSLIB00010136931 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136931 SCANS=7207 44.013115 0.905 44.049603 0.985 56.049427 100.0 56.05439 1.669 57.066963 0.806 57.06982 11.356 58.994934 2.871 73.010597 3.065 74.059914 99.906998 74.064606 1.674 74.067253 1.342 97.010757 1.06 102.966988 7.342 139.975052 5.438 140.982864 3.879 153.97818 1.351 166.985672 0.982 167.993835 1.226 172.955078 1.584 173.523834 1.648 182.981934 1.078 193.972992 1.11 197.950348 3.945 199.94458 1.024 199.966019 29.311001 209.968567 1.588 211.965607 0.95 225.94545 37.030998 225.972885 0.823 225.983765 0.835 237.945038 0.877 238.023422 4.538 241.964523 1.972 242.943985 0.763 242.972092 12.997 248.007736 1.852 254.972687 1.246 280.988037 1.318 298.998718 4.875 317.009125 2.302 END IONS BEGIN IONS TITLE=CCMSLIB00010136932 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136932 SCANS=7208 56.049477 35.484001 57.06987 4.078 73.010612 4.187 74.059959 100.0 74.064301 1.61 90.037056 2.566 130.122665 7.371 173.524124 1.619 199.965225 1.019 225.945694 1.347 226.995178 1.489 242.971741 18.445 254.97081 0.951 280.988068 2.029 298.014008 34.816002 298.997986 79.963997 316.024597 59.521999 316.964539 0.941 317.008514 43.533001 372.086365 0.919 END IONS BEGIN IONS TITLE=CCMSLIB00010136933 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136933 SCANS=7209 56.049366 2.956 57.069828 0.546 73.010414 0.994 74.059776 14.922 74.064926 0.7 90.037041 1.014 130.122467 3.0 173.51593 0.504 173.530914 0.602 242.971893 1.746 297.976013 0.524 298.013947 8.501 298.997986 16.674999 316.024445 100.0 316.110107 0.716 317.008484 18.184999 317.052368 0.56 372.086884 13.356 END IONS BEGIN IONS TITLE=CCMSLIB00010136934 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136934 SCANS=7210 44.013115 0.905 44.049603 0.985 56.049438 100.0 56.052578 1.557 56.05439 1.669 57.066963 0.806 57.069836 11.356 58.994934 2.871 73.010597 3.065 74.059929 99.906998 74.064606 1.674 74.067253 1.342 97.010757 1.06 102.966995 7.342 139.975021 5.438 140.982864 3.879 153.97818 1.351 166.985672 0.982 167.993835 1.226 172.955078 1.584 173.523972 1.648 182.981934 1.078 193.972992 1.11 197.950348 3.945 199.94458 1.024 199.966003 29.311001 209.968567 1.588 211.965607 0.95 225.945419 37.030998 225.972885 0.823 225.983765 0.835 237.945038 0.877 238.023422 4.538 241.964523 1.972 242.943985 0.763 242.972076 12.997 248.007736 1.852 254.972687 1.246 280.988037 1.318 298.998718 4.875 317.009125 2.302 END IONS BEGIN IONS TITLE=CCMSLIB00010136935 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136935 SCANS=7211 56.0495 35.484001 57.06987 4.078 73.010612 4.187 74.059982 100.0 74.064301 1.61 90.037056 2.566 130.122635 7.371 173.524567 1.538 199.965225 1.019 225.945694 1.347 226.995178 1.489 242.971664 18.445 254.97081 0.951 280.988068 2.029 298.013916 34.816002 298.997925 79.963997 316.024475 59.521999 316.964539 0.941 317.008362 43.533001 372.086365 0.919 END IONS BEGIN IONS TITLE=CCMSLIB00010136936 PEPMASS=372.087 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=MCE-DRUG NAME=Arotinolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136936 SCANS=7212 56.049366 2.956 57.069828 0.546 73.010414 0.994 74.059807 14.922 74.064926 0.7 90.037041 1.014 130.122482 3.0 173.51593 0.504 173.530914 0.602 242.971893 1.746 297.976013 0.524 298.014008 8.501 298.997925 16.674999 316.024414 100.0 316.110107 0.716 317.008453 18.184999 317.052368 0.56 372.086792 13.356 END IONS BEGIN IONS TITLE=CCMSLIB00010136937 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136937 SCANS=7213 44.049393 0.247 46.457981 0.205 46.460503 0.181 56.049423 0.367 57.013542 1.578 58.064964 0.333 59.029175 0.485 63.022945 0.893 68.049446 1.526 70.065063 0.455 82.065071 0.306 83.029129 3.75 83.060364 0.15 83.072968 1.085 84.068184 0.116 84.080688 0.307 85.052048 0.157 85.07589 0.325 86.059959 0.155 89.038528 0.315 97.075951 0.525 98.083794 1.095 99.091629 0.767 101.107277 0.649 109.035332 0.29 109.044754 100.0 109.048538 0.134 109.052414 1.312 109.05825 1.098 109.061867 0.782 109.067459 0.389 109.071739 0.175 122.052162 0.187 123.091637 0.079 124.055717 0.175 134.053207 0.161 136.056244 0.172 137.076172 0.227 138.071304 0.275 140.02626 0.091 140.094452 0.982 142.005646 0.347 149.708221 0.171 149.713226 0.379 149.716232 0.548 149.720032 0.156 149.729614 0.085 149.731659 0.097 150.071396 2.156 151.079163 0.582 152.08725 0.259 154.005447 0.251 156.021118 0.342 164.087189 0.376 165.095612 0.205 166.005615 0.375 166.102875 0.415 167.013336 0.164 168.021255 0.14 173.518326 0.205 173.522629 0.283 173.525635 0.276 173.528076 0.234 173.531158 0.188 180.021271 0.113 182.024429 0.104 183.032379 1.03 184.016373 0.361 189.139008 0.274 192.118332 0.166 193.113754 0.55 207.032135 0.111 207.129395 0.125 209.047974 1.331 209.145081 8.083 223.063599 1.228 249.079132 0.881 264.090118 0.141 265.09726 0.09 308.080139 0.413 374.14325 4.068 392.153534 0.231 418.133331 10.973 435.159973 1.943 END IONS BEGIN IONS TITLE=CCMSLIB00010136938 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136938 SCANS=7214 44.049393 0.247 46.457981 0.205 46.460503 0.181 56.049335 0.367 57.013454 0.186 58.064964 0.333 68.049316 0.701 70.064995 0.455 82.065018 0.306 83.029007 1.907 83.072853 0.523 84.080643 0.307 85.052048 0.157 85.075829 0.325 86.059959 0.155 89.038406 0.274 97.075829 0.525 98.083725 1.095 99.091599 0.767 101.107277 0.649 109.035332 0.29 109.044708 100.0 109.052414 1.312 109.05825 1.098 109.061867 0.782 109.067459 0.389 109.071739 0.175 122.052162 0.187 124.055717 0.175 134.053207 0.161 136.056244 0.172 138.071304 0.275 140.094467 0.706 142.005646 0.347 150.071396 2.156 151.079163 0.582 152.087296 0.259 156.021118 0.342 164.087189 0.376 165.095612 0.205 173.518326 0.205 173.521683 0.283 173.528351 0.234 173.531158 0.188 183.032883 0.245 184.016373 0.361 189.139343 0.165 209.048309 0.261 209.145187 4.287 223.063568 0.217 308.080231 0.413 374.143402 4.066 392.153534 0.231 418.133331 10.973 435.159973 1.943 END IONS BEGIN IONS TITLE=CCMSLIB00010136939 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136939 SCANS=7215 44.049393 0.247 56.049335 0.367 57.013454 0.186 58.064964 0.333 68.049316 0.701 70.064995 0.455 82.065018 0.306 83.029007 1.907 83.072853 0.523 84.080643 0.307 85.052048 0.157 85.075829 0.325 86.059959 0.155 89.038406 0.274 97.075829 0.525 98.083725 1.095 99.091591 0.767 101.107246 0.649 109.035332 0.29 109.044693 100.0 109.052231 1.312 109.05825 1.098 109.061867 0.782 109.067459 0.389 109.071739 0.175 122.052162 0.187 124.055717 0.175 134.053207 0.161 136.056244 0.172 138.071304 0.275 140.094482 0.706 142.005646 0.347 150.071396 2.156 151.079163 0.582 152.087296 0.259 156.021118 0.342 164.087189 0.376 165.095612 0.205 173.518326 0.205 183.032883 0.245 184.016205 0.361 189.139343 0.165 209.048309 0.261 209.145599 0.304 223.063568 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010136940 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136940 SCANS=7216 46.457981 1.871 46.460503 1.647 101.107285 1.463 109.044853 38.417 140.094254 1.717 173.521683 2.577 173.531158 1.715 184.016556 1.509 209.145248 38.605 308.081207 2.568 374.143555 37.056 392.153534 2.104 418.133545 100.0 435.159943 17.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010136941 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136941 SCANS=7217 99.091614 1.744 101.107338 2.895 109.044785 100.0 109.05381 1.782 140.094528 4.58 173.528351 2.416 184.016556 1.889 209.145096 44.222 308.079559 4.259 374.143127 24.693001 418.132935 60.563999 435.1604 1.854 END IONS BEGIN IONS TITLE=CCMSLIB00010136942 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136942 SCANS=7218 44.049393 0.247 56.049335 0.367 57.013454 0.186 58.064964 0.333 68.049316 0.701 70.064995 0.455 82.065018 0.306 83.029007 1.907 83.072853 0.523 84.080643 0.307 85.052048 0.157 85.075829 0.325 86.059959 0.155 89.038406 0.274 97.075829 0.525 98.083725 1.095 99.091591 0.767 101.107246 0.649 109.035332 0.29 109.044693 100.0 109.052231 1.312 109.05825 1.098 109.061867 0.782 109.067459 0.389 109.071739 0.175 122.052162 0.187 124.055717 0.175 134.053207 0.161 136.056244 0.172 138.071304 0.275 140.094482 0.706 142.005646 0.347 150.071396 2.156 151.079163 0.582 152.087296 0.259 156.021118 0.342 164.087189 0.376 165.095612 0.205 183.032883 0.245 184.016205 0.361 189.139343 0.165 209.048309 0.261 209.145599 0.304 223.063568 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010136943 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136943 SCANS=7219 46.457981 1.871 46.460503 1.647 101.107285 1.463 109.044853 38.417 140.094254 1.717 173.531158 1.715 184.016556 1.509 209.145248 38.605 308.081207 2.568 374.143555 37.056 392.153534 2.104 418.133514 100.0 435.159943 17.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010136944 PEPMASS=435.159 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=MCE-DRUG NAME=217645-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1 INCHIAUX=XQYASZNUFDVMFH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136944 SCANS=7220 99.091614 1.744 101.107338 2.895 109.0448 100.0 109.05381 1.782 140.094528 4.58 173.528351 2.416 184.016556 1.889 209.145065 44.222 308.079559 4.259 374.142975 24.693001 418.132904 60.563999 435.1604 1.854 END IONS BEGIN IONS TITLE=CCMSLIB00010136945 PEPMASS=461.138 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=MCE-DRUG NAME=Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 INCHIAUX=IMOZEMNVLZVGJZ-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136945 SCANS=7221 51.022976 9.784 53.038628 3.142 55.017883 7.151 63.022911 0.765 65.038742 0.825 77.038567 20.884001 79.054207 24.971001 91.054222 2.974 93.069923 1.212 95.049149 23.179001 103.054192 2.486 105.044724 3.897 107.049133 53.617001 121.064873 1.077 135.044083 100.0 135.046432 0.821 149.05986 2.027 149.715698 2.515 149.720306 3.668 150.067627 88.931999 163.075638 0.752 167.085831 1.529 173.518021 2.056 173.522079 1.514 173.525711 2.455 178.09906 51.167 257.084808 11.346 END IONS BEGIN IONS TITLE=CCMSLIB00010136946 PEPMASS=461.138 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=MCE-DRUG NAME=Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 INCHIAUX=IMOZEMNVLZVGJZ-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136946 SCANS=7222 135.044235 19.52 149.720306 7.169 150.067719 51.214001 167.085831 2.988 173.518021 4.018 173.525681 4.798 178.099091 100.0 257.084808 22.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010136947 PEPMASS=461.138 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=MCE-DRUG NAME=Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 INCHIAUX=IMOZEMNVLZVGJZ-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136947 SCANS=7223 135.044235 38.113998 150.067719 100.0 173.526581 9.368 178.099243 81.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010136948 PEPMASS=461.138 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=MCE-DRUG NAME=Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 INCHIAUX=IMOZEMNVLZVGJZ-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136948 SCANS=7224 150.067627 3.83 173.518021 4.018 178.09906 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136949 PEPMASS=461.138 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=MCE-DRUG NAME=Apremilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 INCHIAUX=IMOZEMNVLZVGJZ-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136949 SCANS=7225 149.720306 9.3 167.085831 3.876 173.524765 6.221 178.09903 100.0 257.084808 28.766001 END IONS BEGIN IONS TITLE=CCMSLIB00010136950 PEPMASS=473.129 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=MCE-DRUG NAME=clofazimine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)/N=c1\cc2-c(nc3c(cccc3)n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ INCHIAUX=WDQPAMHFFCXSNU-BGABXYSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136950 SCANS=7226 47.898186 0.711 52.57127 2.252 138.010452 0.795 149.713669 3.353 149.7164 5.94 149.718094 2.907 155.06044 1.408 156.0681 1.219 173.521576 1.23 173.524048 3.215 173.52655 1.822 181.076035 1.383 182.071503 4.392 183.079285 15.33 229.07666 1.387 231.091782 1.129 232.099716 1.174 242.084183 2.335 243.091843 1.119 257.095062 1.57 258.102753 3.682 259.110809 1.628 267.069 1.102 269.094971 1.257 270.090363 1.141 270.10321 1.643 277.053101 1.942 278.060913 6.19 279.069061 2.112 282.090607 1.351 283.098175 4.76 284.106354 6.352 285.113922 5.284 292.064056 1.059 293.071777 2.807 294.079803 33.058998 304.063995 5.515 305.05899 2.527 305.069122 5.122 306.082184 1.799 317.058868 3.847 318.066864 17.790001 319.074585 4.187 320.083557 2.628 321.091095 3.876 359.128967 0.844 393.090363 1.501 394.098236 2.252 395.106262 25.444 404.07251 7.362 428.060364 1.1 429.067444 22.237 431.082886 46.217999 443.085297 1.555 473.129242 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136951 PEPMASS=473.129 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=MCE-DRUG NAME=clofazimine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)/N=c1\cc2-c(nc3c(cccc3)n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ INCHIAUX=WDQPAMHFFCXSNU-BGABXYSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136951 SCANS=7227 52.57127 2.252 173.523575 3.215 270.103577 1.643 278.061218 6.19 279.069458 2.112 284.107483 2.001 285.114349 4.298 294.0802 26.988001 304.064453 5.515 305.068604 5.122 306.082184 1.799 319.074799 4.187 320.084259 2.628 321.091095 3.876 395.107086 18.267 404.073334 7.362 429.067993 22.237 431.083557 46.217999 443.085297 1.555 473.129242 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136952 PEPMASS=473.129 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=MCE-DRUG NAME=clofazimine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)/N=c1\cc2-c(nc3c(cccc3)n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ INCHIAUX=WDQPAMHFFCXSNU-BGABXYSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136952 SCANS=7228 173.52356 6.957 270.103577 3.555 278.061218 13.393 279.069458 4.57 284.107483 4.33 285.114349 9.299 294.0802 58.393002 304.064453 11.933 305.068604 11.082 306.082184 3.893 319.074799 9.058 320.084259 5.687 321.091095 8.386 395.107086 39.525002 404.073334 15.929 429.067993 48.113998 431.083557 100.0 443.085297 3.364 473.130341 11.114 END IONS BEGIN IONS TITLE=CCMSLIB00010136953 PEPMASS=473.129 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=MCE-DRUG NAME=clofazimine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)/N=c1\cc2-c(nc3c(cccc3)n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ INCHIAUX=WDQPAMHFFCXSNU-BGABXYSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136953 SCANS=7229 52.57127 2.252 173.523605 2.884 473.129181 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136954 PEPMASS=473.129 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=MCE-DRUG NAME=clofazimine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)/N=c1\cc2-c(nc3c(cccc3)n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ INCHIAUX=WDQPAMHFFCXSNU-BGABXYSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136954 SCANS=7230 173.522827 7.204 270.103577 3.681 278.06134 13.87 285.114319 9.63 294.080414 60.472 304.064789 12.358 305.068817 10.563 319.074921 7.01 320.085266 5.077 321.09137 8.534 395.107452 40.931 404.073944 16.496 429.068604 49.827 431.083801 100.0 443.085297 3.484 473.130341 11.51 END IONS BEGIN IONS TITLE=CCMSLIB00010136965 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136965 SCANS=7241 41.03862 0.584 41.272438 0.255 42.033962 0.252 44.049564 0.549 51.022961 1.804 53.038601 1.189 55.017872 0.546 55.05423 3.337 63.022923 0.558 65.038551 2.584 66.046387 0.245 67.017792 0.383 67.054092 0.544 68.049469 1.304 69.069794 3.334 77.038544 2.446 78.046371 3.159 79.054192 9.468 81.06987 0.311 89.038612 1.155 90.046387 1.722 91.054199 17.489 92.025627 0.277 92.062027 0.825 93.06987 1.582 94.04129 0.583 95.04911 13.597 96.057014 0.318 102.046364 1.275 103.054176 7.525 104.062019 2.137 105.033478 1.275 105.044685 1.813 105.069855 7.901 107.049126 8.678 108.056984 0.359 109.064865 0.236 110.09642 1.182 112.11203 0.719 113.038597 0.293 115.054214 1.379 116.049438 0.392 117.057251 1.072 117.069794 1.042 118.041344 2.79 118.065086 1.482 119.049133 6.26 119.072891 0.477 120.056992 2.887 121.064781 7.671 122.072617 1.39 123.080429 0.374 128.062042 0.408 129.069824 0.38 130.065109 2.172 131.049118 1.265 131.072922 5.062 132.0569 0.358 132.08075 0.809 133.052216 0.955 133.064804 3.509 134.059967 0.243 134.072632 8.199 135.044052 9.743 135.08049 2.398 137.09613 0.333 139.05423 1.916 140.049484 0.617 140.062454 0.271 141.069855 0.33 143.073029 0.243 144.080704 0.569 145.06485 1.466 145.088531 0.591 146.060028 1.306 146.072693 0.927 147.067856 2.696 147.080307 0.373 148.051926 0.237 148.075668 5.334 149.059723 4.621 149.696152 0.261 149.704849 0.414 149.708847 0.785 149.713074 0.76 149.715683 1.495 149.718735 0.766 149.721054 0.776 149.72998 0.373 149.73381 0.294 150.067581 20.871 151.039017 1.005 151.075333 0.627 154.065063 0.665 155.0728 0.391 156.08078 0.76 157.088593 0.734 158.096466 1.163 159.067871 1.465 159.080551 0.439 160.075714 2.158 160.08847 2.186 161.059723 0.603 161.083572 2.756 162.067368 0.521 162.091385 2.596 163.062836 0.517 163.075287 0.63 164.083252 1.789 165.070023 0.666 165.082764 0.464 165.091125 74.902 165.099213 0.405 166.065277 2.465 167.07309 2.472 168.080902 1.099 169.064667 0.372 169.088654 1.343 170.060104 0.701 170.09642 0.971 171.067856 0.299 172.039383 0.322 172.075867 0.344 173.083542 0.554 173.520493 0.476 173.523544 0.656 173.526459 0.755 173.53067 0.709 174.055115 1.102 174.091629 1.059 175.076263 0.718 176.070724 8.759 176.083557 1.855 177.078476 5.324 177.091278 2.693 178.099243 0.509 179.106964 2.961 184.075806 1.315 185.083603 0.796 186.091446 6.226 187.062912 0.241 187.099152 0.495 188.070679 0.595 188.083679 0.795 188.107056 1.089 189.078461 0.698 189.091141 1.097 190.086365 14.084 191.091843 0.631 191.094116 0.988 191.106781 6.984 192.065659 0.844 192.101959 33.632999 193.122437 0.252 194.071167 0.303 196.075912 0.416 197.083725 0.407 198.091309 0.588 199.099258 2.618 200.070755 0.388 200.10733 0.318 201.078262 0.432 202.086456 1.437 203.093277 0.803 203.10704 1.792 204.102066 1.836 205.109924 18.32 205.121933 0.359 206.07132 1.576 206.09407 0.875 206.117676 4.635 207.079254 0.892 208.087097 0.709 212.070801 0.346 212.106964 0.244 213.151535 1.331 214.086456 5.81 215.094284 2.784 215.106812 0.517 216.102234 4.36 217.122772 0.844 218.118011 8.131 220.133377 2.431 221.117355 1.098 228.102112 0.694 228.175217 0.603 229.146317 0.521 229.18251 0.359 230.117813 26.497999 230.154358 1.618 231.125854 1.678 232.133698 1.536 236.08284 0.761 237.089874 4.237 241.182846 1.048 242.118958 0.628 244.133606 2.059 256.169647 0.426 257.177338 0.747 258.148987 6.465 258.185577 2.451 259.15686 2.169 273.18512 0.6 274.162781 0.496 274.166962 0.321 274.173767 0.784 274.180542 62.549 284.164703 1.021 286.180908 8.039 287.188477 2.235 300.195953 2.342 302.211792 49.306 302.231628 0.367 320.101471 2.683 320.128937 0.494 320.186707 1.127 320.222931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136966 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136966 SCANS=7242 41.038609 0.584 44.049564 0.549 55.054188 3.337 67.054092 0.544 69.069763 3.334 79.053963 0.932 91.054245 0.55 103.05394 0.809 105.069855 3.564 112.11203 0.719 118.041374 0.638 121.064857 1.511 133.06485 2.303 134.072678 1.589 135.044159 1.044 135.080551 1.162 145.06514 0.582 146.072968 0.634 148.075775 0.755 149.05983 1.329 150.067581 11.492 151.075241 0.627 160.088684 2.151 161.05983 0.603 161.083755 0.589 162.067368 0.521 163.075394 0.63 164.083237 1.321 165.091187 33.59 173.519684 0.476 173.524109 0.607 173.527725 0.755 173.53067 0.709 174.091812 1.059 175.076263 0.718 176.070465 1.547 176.083847 1.855 177.078003 1.774 177.091476 2.693 178.099243 0.509 179.106995 2.961 188.083786 0.795 189.091202 1.097 190.086533 10.888 191.091843 0.631 191.106918 2.921 192.102081 9.178 202.086563 1.437 203.092239 0.73 203.107162 1.792 204.102432 0.66 205.110077 8.553 206.09407 0.875 206.117691 1.76 213.152023 0.528 215.106812 0.517 216.102493 1.779 217.122864 0.844 218.118042 8.131 220.133377 2.431 221.117355 1.098 228.175537 0.528 230.118134 9.026 230.155548 0.537 231.126663 0.587 232.134445 0.588 236.08284 0.761 237.089996 3.171 241.182983 1.048 242.118958 0.628 244.133652 2.059 257.177216 0.588 258.149536 2.433 258.18576 2.451 259.156952 0.973 273.184906 0.559 274.180725 22.882 286.181183 8.039 287.188568 2.235 300.195923 2.342 302.212128 27.524 320.101471 2.683 320.128937 0.494 320.186707 1.127 320.222931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136967 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136967 SCANS=7243 41.038609 2.967 44.049564 2.789 55.054131 16.952 67.054092 2.763 69.069695 16.936001 79.053963 4.734 91.054245 2.795 103.05394 4.109 105.069817 18.108999 112.11203 3.655 118.041374 3.242 121.064857 7.675 133.06485 11.701 134.072678 8.073 135.044159 5.306 135.080551 5.906 145.06514 2.955 146.072968 3.221 148.075775 3.834 149.05983 6.75 150.067581 58.384998 151.075241 3.184 160.088684 10.929 161.05983 3.063 161.083755 2.994 162.067368 2.649 163.075394 3.199 164.083237 6.709 165.091263 100.0 173.528412 2.776 173.53067 3.603 174.091812 5.381 175.076263 3.648 176.070465 7.857 176.083984 9.424 177.078003 9.013 177.091583 12.504 178.099243 2.586 179.107071 9.768 188.08403 4.038 189.091141 4.062 190.086548 55.318001 191.091843 3.205 191.1073 5.904 192.102188 36.587002 202.086563 7.301 203.092239 3.71 203.108002 5.064 204.102493 3.353 205.110199 29.933001 206.117752 4.448 213.152023 2.681 215.106812 2.628 216.102493 9.04 217.123245 2.607 218.118286 25.323 228.175537 2.685 230.118149 45.855 230.155548 2.729 231.126663 2.98 232.134445 2.987 236.08284 3.867 237.09021 12.687 241.183777 5.323 242.118958 3.192 244.133682 10.459 257.17746 2.988 258.149536 12.363 258.185852 12.453 259.156952 4.941 274.181305 51.292 286.181488 40.841 287.189575 3.693 300.195465 2.55 302.212524 10.347 END IONS BEGIN IONS TITLE=CCMSLIB00010136968 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136968 SCANS=7244 165.091003 1.327 173.527222 0.755 274.18042 1.033 302.212585 20.594999 320.101715 2.683 320.128937 0.494 320.186707 1.127 320.222992 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136969 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136969 SCANS=7245 55.054317 4.344 69.069855 7.645 105.070045 2.054 133.064865 2.458 150.067581 18.215 160.088654 2.052 165.091156 100.0 173.519684 1.418 173.524109 1.806 176.083649 3.509 177.09137 8.016 179.106934 8.816 188.083466 1.717 189.091248 3.265 190.086456 10.681 191.106766 8.697 192.102005 27.323999 203.106705 5.335 204.102371 1.633 205.109985 25.462999 206.09407 2.606 206.117661 5.241 217.122635 2.512 218.117889 24.207001 220.133377 7.237 221.117355 3.27 230.118073 5.503 237.089844 9.442 241.181961 2.388 244.133591 2.579 257.176971 1.752 258.185608 5.004 273.184906 1.664 274.180511 68.120003 286.180725 16.837999 287.188232 6.655 300.196014 6.972 302.211731 81.940002 320.100464 1.941 320.222168 20.129 END IONS BEGIN IONS TITLE=CCMSLIB00010136970 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136970 SCANS=7246 41.038609 2.967 44.049564 2.789 55.054131 16.952 67.054092 2.763 69.069695 16.936001 79.053963 4.734 91.054245 2.795 103.05394 4.109 105.069817 18.108999 112.11203 3.655 118.041374 3.242 121.064857 7.675 133.06485 11.701 134.072678 8.073 135.044159 5.306 135.080551 5.906 145.06514 2.955 146.072968 3.221 148.075775 3.834 149.05983 6.75 150.067596 58.384998 151.075241 3.184 160.088684 10.929 161.05983 3.063 161.083755 2.994 162.067368 2.649 163.075394 3.199 164.083237 6.709 165.091263 100.0 173.53067 3.603 174.091812 5.381 175.076263 3.648 176.070465 7.857 176.083984 9.424 177.078003 9.013 177.091583 12.504 178.099243 2.586 179.107071 9.768 188.08403 4.038 189.091141 4.062 190.086578 55.318001 191.091843 3.205 191.1073 5.904 192.102188 36.587002 202.086563 7.301 203.092239 3.71 203.108002 5.064 204.102493 3.353 205.110199 29.933001 206.117752 4.448 213.152023 2.681 215.106812 2.628 216.102493 9.04 217.123245 2.607 218.118286 25.323 228.175537 2.685 230.118179 45.855 230.155548 2.729 231.126663 2.98 232.134445 2.987 236.08284 3.867 237.090256 12.687 241.183777 5.323 242.118958 3.192 244.133682 10.459 257.17746 2.988 258.149536 12.363 258.185852 12.453 259.156952 4.941 274.181274 51.292 286.181488 40.841 287.189575 3.693 300.195465 2.55 302.212524 10.347 END IONS BEGIN IONS TITLE=CCMSLIB00010136971 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136971 SCANS=7247 165.091003 1.327 274.18042 1.033 302.212708 20.594999 320.102234 2.683 320.128937 0.494 320.186707 1.127 320.223083 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136972 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=85081-18-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1 INCHIAUX=WEQLWGNDNRARGE-DJIMGWMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136972 SCANS=7248 55.054317 4.344 69.069855 7.645 105.070045 2.054 133.064865 2.458 150.067581 18.215 160.088654 2.052 165.091156 100.0 173.524109 1.806 176.083649 3.509 177.09137 8.016 179.106934 8.816 188.083466 1.717 189.091248 3.265 190.086456 10.681 191.106766 8.697 192.102005 27.323999 203.106705 5.335 204.102371 1.633 205.109985 25.462999 206.09407 2.606 206.117661 5.241 217.122635 2.512 218.117889 24.207001 220.133377 7.237 221.117355 3.27 230.118073 5.503 237.08989 9.442 241.181961 2.388 244.133591 2.579 257.176971 1.752 258.185608 5.004 273.184906 1.664 274.180481 68.120003 286.180725 16.837999 287.188232 6.655 300.196014 6.972 302.2117 81.940002 320.100464 1.941 320.222168 20.129 END IONS BEGIN IONS TITLE=CCMSLIB00010136973 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dexlansoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 INCHIAUX=MJIHNNLFOKEZEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136973 SCANS=7249 41.038651 0.244 42.033909 0.137 44.979382 0.465 45.987251 0.126 50.015118 0.121 51.015591 0.068 51.022968 0.309 52.030781 1.703 53.002213 0.951 53.038609 0.33 54.033836 0.21 57.987164 0.112 58.504826 0.174 58.756348 0.053 63.006748 0.221 63.022907 0.304 64.03083 0.054 65.038567 28.912001 65.041153 0.116 66.033852 0.163 66.046402 2.066 67.041649 1.488 67.054199 0.311 68.979301 0.626 69.987137 8.072 69.989349 0.074 70.028671 0.398 70.994957 0.397 72.002747 0.237 73.010605 0.097 75.022926 0.059 77.038574 1.226 78.033806 0.271 78.046432 0.115 79.041634 5.754 79.054214 5.067 80.049469 2.915 81.057297 2.02 81.987114 0.17 82.994972 0.546 83.029129 0.066 83.990234 0.106 84.002754 0.149 90.033821 0.274 91.041679 0.161 91.05423 0.486 92.049469 16.431999 92.052345 0.201 93.020935 0.089 93.057312 9.661 93.06002 0.148 94.028748 0.204 94.065117 0.952 94.994972 4.396 95.036591 0.609 95.049141 1.211 96.002815 11.315 96.005569 0.138 96.04438 0.306 96.998016 0.07 97.010651 1.836 98.005821 0.123 99.013687 1.039 100.021507 0.137 101.01973 0.053 102.033813 0.119 103.054245 0.083 104.062103 0.139 105.044746 0.245 105.057396 0.101 106.028748 0.243 106.065117 5.357 106.99501 0.145 107.03656 0.299 107.072914 10.294 107.077118 0.07 108.002831 0.46 108.044411 0.204 108.080757 4.94 109.044724 0.063 109.052223 2.365 110.005905 2.077 110.040077 0.232 110.060051 0.383 111.001099 0.196 112.039307 0.117 118.028748 0.203 118.052589 0.199 118.065178 0.094 119.053017 0.224 119.05529 0.32 119.057587 0.183 119.060349 76.472 119.062424 1.197 119.065338 0.622 119.06852 0.185 119.085457 1.356 120.044418 8.96 121.052223 6.925 121.054489 0.116 121.057259 0.065 122.005913 2.061 122.040115 0.057 122.060013 1.701 123.013733 16.594 123.015846 0.099 123.018448 0.133 123.997742 0.149 124.021576 1.363 124.039253 0.139 125.047089 0.136 126.054993 0.1 134.005951 1.591 134.060089 0.158 135.01387 0.092 135.067871 0.223 136.021698 0.306 136.039383 0.318 136.055756 0.156 136.075684 13.026 136.078217 0.164 136.081696 0.085 137.02951 0.066 137.063583 0.081 138.054977 0.108 140.016541 0.265 140.050522 0.064 142.046295 0.191 149.016937 0.524 149.711884 0.082 149.715698 0.265 149.717804 0.153 149.724945 0.054 150.000885 0.473 150.993347 0.056 150.996597 0.127 150.99939 0.184 151.001465 0.349 151.008667 61.784 151.015701 0.488 151.01799 0.204 151.022766 0.077 152.007156 0.103 152.009247 0.165 152.013718 0.088 152.01651 33.146999 152.023758 0.246 153.024384 0.095 164.016632 0.197 164.050659 0.065 165.024506 0.155 170.041321 0.891 173.518951 0.107 173.521164 0.058 173.523788 0.173 173.526093 0.131 185.06485 0.595 190.047623 0.438 192.063248 0.45 194.007355 0.069 194.042587 0.334 204.048676 0.091 204.051956 0.254 204.054398 0.131 204.058945 0.256 204.063263 36.291 204.074615 0.198 204.080902 0.054 205.071182 4.684 208.058243 2.744 210.019821 0.763 214.013687 0.235 218.04274 0.063 220.045578 0.092 220.058289 11.472 222.074173 0.445 233.993729 0.063 234.001892 0.202 234.005844 0.476 234.008972 0.385 234.01442 0.643 234.019775 74.292 234.030731 0.334 234.033524 0.437 234.037689 0.197 234.041641 0.11 235.013824 0.14 235.016541 0.108 235.027649 20.809999 235.041489 0.127 251.967834 0.189 251.970459 0.127 251.982697 0.161 252.001373 0.122 252.006622 0.331 252.010208 0.312 252.014832 0.79 252.018021 0.865 252.030273 100.0 252.045746 0.571 252.050232 0.156 252.054642 0.115 252.063263 0.066 252.09079 0.175 253.033752 0.06 370.083344 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010136974 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dexlansoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 INCHIAUX=MJIHNNLFOKEZEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136974 SCANS=7250 65.038383 0.463 79.054062 0.591 92.049301 0.694 106.065002 2.761 107.072815 24.753 108.080574 1.665 109.05217 0.674 119.053177 0.816 119.06031 43.776001 119.068245 0.675 119.085907 0.758 122.006157 0.588 122.059967 4.016 123.013725 0.557 136.075623 42.101002 149.016937 1.911 151.008621 9.696 152.016479 3.808 173.518951 0.389 185.064865 1.023 190.047806 1.594 192.063538 0.42 204.063522 11.676 205.071213 17.077 208.058868 1.15 220.058395 6.932 222.074173 1.623 234.020157 26.422001 235.027939 7.471 251.967834 0.688 251.970459 0.463 251.982697 0.587 252.006821 1.207 252.030365 100.0 252.09079 0.639 370.083344 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010136975 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dexlansoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 INCHIAUX=MJIHNNLFOKEZEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136975 SCANS=7251 65.038383 1.099 79.054062 1.403 92.049301 1.648 106.065002 6.558 107.072815 58.792999 108.080574 3.955 109.05217 1.601 119.060265 79.569 119.067833 1.318 119.08577 1.421 122.006157 1.397 122.059967 9.538 123.013725 1.323 136.075623 100.0 149.016815 4.539 151.008621 23.028999 152.016479 9.046 185.064865 2.429 190.047806 3.786 192.063538 0.999 204.063507 27.733999 205.071152 3.505 208.058868 2.731 220.058502 3.975 222.074188 1.805 234.020126 62.757 235.027939 17.746 252.030884 4.254 END IONS BEGIN IONS TITLE=CCMSLIB00010136976 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dexlansoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 INCHIAUX=MJIHNNLFOKEZEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136976 SCANS=7252 119.060081 40.285 119.068581 0.675 119.085846 0.689 173.518951 0.389 205.070984 9.532 220.058136 4.766 222.074417 0.547 234.020126 1.657 251.967834 0.688 251.982468 0.451 252.030228 100.0 252.09079 0.639 370.083344 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010136977 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dexlansoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 INCHIAUX=MJIHNNLFOKEZEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136977 SCANS=7253 119.053177 0.901 119.060562 48.347 119.086067 0.837 136.075668 1.246 149.017487 0.46 204.063721 0.874 205.071335 18.860001 220.058548 7.656 222.074097 1.793 234.020325 4.457 251.970459 0.511 251.98288 0.648 252.006821 1.333 252.030518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136978 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136978 SCANS=7254 55.017853 0.755 55.054173 3.809 56.013123 1.362 70.065018 2.592 98.059799 5.078 102.127319 0.97 149.038605 0.699 149.699844 0.406 149.705353 0.42 149.707794 0.929 149.713303 0.551 149.715561 2.758 149.718124 0.921 149.721329 0.997 149.728622 0.648 150.046387 1.528 151.054199 2.413 152.062012 1.465 153.069855 2.01 155.060257 0.592 163.05426 1.367 164.062088 1.33 165.069931 0.8 169.064865 4.071 170.060165 0.75 173.51767 1.133 173.521713 0.943 173.523804 1.626 173.526901 1.386 174.046494 2.24 175.041733 1.499 175.054367 4.347 176.049637 0.601 176.062164 12.922 177.057404 2.397 177.069977 3.865 178.065262 1.117 178.077713 0.908 179.060455 1.33 179.07309 0.637 180.080826 3.135 187.054214 1.873 188.049591 1.722 188.062103 0.818 189.057343 1.887 189.069946 3.664 190.06517 3.443 190.077728 1.651 191.072968 4.156 191.085526 0.58 192.080917 0.721 193.064911 3.967 194.060059 2.994 196.075867 0.576 199.041779 0.916 201.057404 9.544 202.052673 0.494 202.065262 7.378 203.060654 1.984 203.073074 18.306 204.055618 1.324 204.068512 1.877 204.080902 38.771999 205.076218 2.211 205.088715 6.011 206.096573 1.879 211.054337 0.521 212.049683 1.3 213.057541 0.89 213.070114 0.508 214.065308 14.399 215.060654 0.533 215.07312 3.903 216.06839 6.803 216.081024 0.843 217.076233 2.98 218.084076 0.713 220.075928 1.759 221.083588 1.402 222.091522 0.535 228.068497 1.468 229.062988 0.548 229.076248 62.193001 230.070786 0.502 230.084015 99.130997 230.096939 0.624 231.068115 1.464 231.091843 76.901001 231.102753 0.443 232.075684 1.23 232.086502 0.692 232.08905 0.825 232.094284 0.587 232.099655 100.0 233.08371 1.723 233.107529 3.581 234.091476 0.642 238.065216 0.616 240.080963 1.041 241.08876 0.561 255.091873 0.472 259.086639 25.771 260.094391 7.358 260.106964 0.918 261.102295 0.574 263.08136 0.89 264.089355 2.828 269.107483 0.434 275.118011 0.91 277.09729 0.387 287.117981 1.771 302.128815 2.005 303.149261 2.006 329.152161 1.142 330.160034 58.426998 330.183075 0.381 331.144012 0.547 358.154816 9.465 376.166809 0.891 459.277008 10.077 END IONS BEGIN IONS TITLE=CCMSLIB00010136979 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136979 SCANS=7255 55.053993 16.938 70.064812 5.848 98.059647 24.58 102.127319 4.694 173.51767 5.482 173.52211 7.195 173.524933 7.298 173.52739 6.707 231.091766 33.792 232.075195 3.963 232.099655 55.161999 233.107895 6.504 259.086823 24.764999 260.094452 13.948 264.089203 7.711 303.149261 9.466 330.160156 100.0 358.154877 45.814999 376.166809 4.315 459.277008 48.777 END IONS BEGIN IONS TITLE=CCMSLIB00010136980 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136980 SCANS=7256 55.053993 25.322001 70.064812 8.743 98.059677 36.745998 173.517578 6.394 173.52739 10.027 231.091766 50.518002 232.075195 5.924 232.099701 82.466003 233.107895 9.723 259.086792 37.021999 260.094452 20.851999 264.089203 11.527 303.149261 14.151 330.160248 100.0 358.155609 10.384 END IONS BEGIN IONS TITLE=CCMSLIB00010136981 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136981 SCANS=7257 173.517227 9.932 173.524933 14.962 330.160736 16.386 358.154449 9.572 459.277008 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136982 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136982 SCANS=7258 98.059578 8.607 102.127319 4.694 173.518143 5.482 173.52211 7.195 231.091766 6.795 232.099197 5.005 259.086823 12.94 330.160065 100.0 358.154816 45.814999 376.166809 4.315 END IONS BEGIN IONS TITLE=CCMSLIB00010136983 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136983 SCANS=7259 55.054077 22.346001 98.059807 36.255001 173.52739 19.858 231.091949 57.758999 232.100006 98.140999 233.108185 17.101 259.086945 35.235001 260.095642 18.716999 303.14917 12.239 330.160522 100.0 358.157074 13.87 END IONS BEGIN IONS TITLE=CCMSLIB00010136984 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136984 SCANS=7260 173.524933 16.813999 330.161285 18.414 358.154449 10.758 459.277069 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136985 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Motolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136985 SCANS=7261 98.059509 7.976 173.518143 6.32 231.091995 6.355 232.099197 5.77 259.086945 11.148 330.160095 100.0 358.154846 48.616001 END IONS BEGIN IONS TITLE=CCMSLIB00010136986 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136986 SCANS=7262 43.017925 0.966 43.02916 0.122 43.335934 0.602 43.338383 0.474 44.049522 1.866 44.979404 0.264 56.002594 0.209 56.005745 0.217 60.044361 0.212 68.979317 0.412 77.038589 0.176 95.049126 0.566 98.096428 0.614 102.046387 0.527 103.054199 1.135 115.054237 0.172 121.010628 0.133 127.041634 0.559 128.0495 0.187 130.065094 0.286 131.073227 0.324 137.015381 0.416 139.03244 0.213 145.010666 0.438 146.005905 0.491 146.0186 0.507 147.026459 0.583 148.034317 0.988 149.015411 0.801 149.707718 0.105 149.710678 0.187 149.713211 0.434 149.716187 0.679 149.719269 0.29 154.971725 1.889 155.060364 0.407 160.021591 0.346 161.029633 0.257 162.037247 0.126 163.021042 0.411 164.027039 2.667 165.009888 0.203 165.034271 0.988 165.048218 0.228 170.006241 0.154 171.013885 0.696 172.021774 0.383 173.515945 0.198 173.518936 0.289 173.522079 0.286 173.52478 0.375 173.531036 0.255 177.021591 0.274 177.048645 0.293 178.971863 0.808 179.979813 0.246 180.98764 3.397 181.005859 0.208 181.982712 2.322 181.99614 1.249 182.037064 0.712 183.003342 0.464 187.032715 1.132 188.040527 6.36 189.028152 0.21 189.04834 6.794 190.030197 0.402 190.056152 1.768 193.043427 0.617 195.998505 1.931 196.984787 0.217 197.006973 0.265 198.998383 2.116 205.044006 0.22 205.067078 0.191 205.983017 2.449 208.993576 0.279 212.01857 0.219 212.977844 0.187 213.048355 0.128 222.045776 0.224 223.009598 7.04 223.965775 0.669 224.017456 100.0 224.084717 0.288 225.025269 6.651 227.004486 0.445 239.028702 0.23 240.012909 0.555 241.020462 1.508 248.017365 0.58 254.999512 0.447 256.007355 13.881 265.020233 2.087 283.031403 0.951 284.065125 0.232 288.987793 0.637 297.011017 0.354 303.998474 0.963 304.982513 0.78 346.992676 0.381 347.9263 0.4 347.983612 0.765 348.024261 52.317001 348.048798 0.112 372.024719 1.68 390.034973 30.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010136987 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136987 SCANS=7263 43.017925 0.966 43.335934 0.602 43.338383 0.474 44.049522 1.866 56.002594 0.209 56.005745 0.217 60.044361 0.212 98.096428 0.614 131.073227 0.324 137.015427 0.416 146.005875 0.491 146.01889 0.507 147.026703 0.583 148.034363 0.988 149.015549 0.801 149.718323 0.248 154.971832 1.889 155.060379 0.407 160.021561 0.346 161.029907 0.257 163.021042 0.411 164.02713 2.667 165.009888 0.203 165.034271 0.988 165.048218 0.228 171.01416 0.609 172.02182 0.383 173.515945 0.198 173.518936 0.289 173.526443 0.296 173.531036 0.255 177.048645 0.293 178.971863 0.808 179.979813 0.246 180.987671 3.397 181.005859 0.208 181.982712 2.322 181.996246 1.249 182.037064 0.712 183.003342 0.464 187.032837 1.132 188.040619 6.36 189.028152 0.21 189.048553 6.794 190.030197 0.402 190.056152 1.768 193.043457 0.617 195.99855 1.931 196.984787 0.217 197.006973 0.265 198.998383 2.116 205.044006 0.22 205.067078 0.191 205.983078 2.449 208.993576 0.279 212.01857 0.219 212.978149 0.187 222.045776 0.224 223.009644 7.04 223.965775 0.669 224.017471 100.0 224.084717 0.288 225.025299 6.651 227.004486 0.445 239.028702 0.23 240.012909 0.555 241.020462 1.508 248.017471 0.58 254.999512 0.447 256.007355 13.881 265.020233 2.087 283.031403 0.951 284.065125 0.232 288.987793 0.637 297.011017 0.354 303.998474 0.963 304.982513 0.78 346.992676 0.381 347.9263 0.4 347.983612 0.765 348.024445 52.317001 372.024719 1.68 390.034973 30.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010136988 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136988 SCANS=7264 43.017925 0.966 44.049564 1.866 56.002594 0.209 56.005745 0.217 60.044361 0.212 98.096512 0.614 131.073227 0.324 137.015427 0.416 146.005875 0.491 146.01889 0.507 147.026703 0.583 148.034363 0.988 149.015549 0.801 154.971832 1.889 155.060379 0.407 160.021561 0.346 161.029907 0.257 163.021042 0.411 164.02713 2.667 165.009888 0.203 165.034271 0.988 165.048218 0.228 171.01416 0.609 172.02182 0.383 173.515945 0.198 173.519363 0.277 173.531647 0.206 177.048645 0.293 178.971863 0.808 179.979813 0.246 180.987671 3.397 181.005859 0.208 181.982712 2.322 181.996246 1.249 182.037064 0.712 183.003342 0.464 187.032837 1.132 188.040619 6.36 189.028152 0.21 189.048553 6.794 190.030197 0.402 190.056152 1.768 193.043457 0.617 195.99855 1.931 196.984787 0.217 197.006973 0.265 198.998383 2.116 205.044006 0.22 205.067078 0.191 205.983078 2.449 208.993576 0.279 212.01857 0.219 212.978149 0.187 222.045776 0.224 223.00972 7.04 223.965775 0.669 224.017471 100.0 224.084717 0.288 225.025345 6.651 227.004486 0.445 239.028702 0.23 240.012909 0.555 241.020462 1.508 248.017471 0.58 254.999786 0.447 256.007355 13.881 284.065125 0.232 288.987793 0.637 303.998474 0.963 304.982239 0.303 348.024353 9.711 END IONS BEGIN IONS TITLE=CCMSLIB00010136989 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136989 SCANS=7265 44.049431 2.083 98.096283 0.66 173.530533 0.488 223.009506 5.976 224.017929 2.331 225.024063 0.455 254.99913 0.605 265.020294 3.989 283.031677 1.817 297.011017 0.677 304.982605 1.49 346.993256 0.727 347.9263 0.764 347.983612 1.462 348.024597 100.0 372.024994 3.212 390.035919 14.387 END IONS BEGIN IONS TITLE=CCMSLIB00010136990 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136990 SCANS=7266 43.335934 1.965 43.338383 1.548 44.049599 0.725 149.718323 0.809 173.526443 0.968 223.009262 1.239 265.020081 2.877 283.030823 1.404 346.991974 1.044 348.024048 66.630997 372.02417 2.89 390.034729 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136992 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136992 SCANS=7268 43.017925 0.966 44.049564 1.866 56.002594 0.209 56.005745 0.217 60.044361 0.212 98.096512 0.614 131.073227 0.324 137.015427 0.416 146.005875 0.491 146.01889 0.507 147.026703 0.583 148.034363 0.988 149.015549 0.801 154.971832 1.889 155.060379 0.407 160.021561 0.346 161.029907 0.257 163.021042 0.411 164.02713 2.667 165.009888 0.203 165.034271 0.988 165.048218 0.228 171.01416 0.609 172.02182 0.383 173.515945 0.198 173.531647 0.206 177.048645 0.293 178.971863 0.808 179.979813 0.246 180.987671 3.397 181.005859 0.208 181.982712 2.322 181.996246 1.249 182.037064 0.712 183.003342 0.464 187.032837 1.132 188.040619 6.36 189.028152 0.21 189.048553 6.794 190.030197 0.402 190.056152 1.768 193.043457 0.617 195.99855 1.931 196.984787 0.217 197.006973 0.265 198.998383 2.116 205.044006 0.22 205.067078 0.191 205.983078 2.449 208.993576 0.279 212.01857 0.219 212.978149 0.187 222.045776 0.224 223.00972 7.04 223.965775 0.669 224.017471 100.0 224.084717 0.288 225.025345 6.651 227.004486 0.445 239.028702 0.23 240.012909 0.555 241.020462 1.508 248.017471 0.58 254.999786 0.447 256.007355 13.881 284.065125 0.232 288.987793 0.637 303.998474 0.963 304.982239 0.303 348.024353 9.711 END IONS BEGIN IONS TITLE=CCMSLIB00010136993 PEPMASS=390.034 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=MCE-DRUG NAME=PIK-93 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1 INCHI=InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) INCHIAUX=JFVNFXCESCXMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136993 SCANS=7269 43.335934 1.965 43.338383 1.548 44.049599 0.725 173.526443 0.968 223.009262 1.239 265.020081 2.877 283.030823 1.404 346.991974 1.044 348.024048 66.630997 372.02417 2.89 390.034729 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010136994 PEPMASS=462.032 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=MCE-DRUG NAME=AZD8330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O INCHI=InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23) INCHIAUX=RWEVIPRMPFNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136994 SCANS=7270 43.017952 0.223 51.023064 0.177 53.038597 0.284 56.049492 0.232 63.022942 0.206 64.52021 0.21 65.038597 0.793 66.033768 0.18 68.049156 0.459 75.022942 0.434 78.033844 1.212 80.049393 0.832 82.064911 0.449 83.029129 0.557 92.0495 0.735 94.028549 1.009 95.02916 0.278 96.044373 1.474 108.036888 0.391 108.055641 0.201 108.068153 0.166 109.044525 3.021 109.052498 0.425 109.075859 1.255 110.040031 0.463 110.059982 1.755 113.039719 0.574 121.039589 0.232 122.040138 0.3 123.035316 0.447 123.079315 0.181 125.070686 0.77 127.054268 0.434 128.050079 0.56 132.037064 0.289 133.044876 0.949 134.040237 0.181 135.047882 0.245 135.055161 0.649 136.050461 0.798 136.062927 0.937 139.041702 0.204 140.04953 5.934 145.064835 1.192 146.04007 0.272 146.052673 0.505 147.047882 0.683 147.060532 0.605 148.019333 0.232 148.055756 0.394 149.70723 0.29 149.710617 0.316 149.713715 1.127 149.716507 1.171 149.719727 0.312 149.721695 0.406 149.730347 0.241 150.066101 0.677 151.07402 0.471 152.049576 0.369 153.057343 0.524 154.06517 3.441 155.060394 0.993 157.044632 0.192 157.052322 0.396 158.040146 0.948 159.047974 0.605 160.055832 0.672 161.051025 0.175 161.063644 0.533 163.055618 0.306 164.045273 0.748 164.050079 0.256 165.044983 0.33 165.065918 0.729 166.052734 1.198 167.060547 4.372 168.044632 0.411 170.060257 0.865 171.048141 0.35 172.055878 4.759 173.051147 0.551 173.063721 0.611 173.513504 0.353 173.521271 0.703 173.52417 0.742 173.526108 0.555 173.529877 0.56 174.071579 1.223 175.067032 0.216 176.050781 0.248 179.060562 0.792 179.069092 1.82 180.044724 0.265 180.055832 0.236 180.068359 0.836 181.076202 5.649 182.060257 0.51 182.071075 0.772 182.084503 0.781 183.055588 0.206 183.091965 1.121 184.055939 0.949 185.051178 0.231 185.063797 0.503 185.071152 1.144 186.05423 0.2 186.058975 3.276 187.042923 0.232 187.066772 2.221 188.050812 1.64 195.055481 3.89 196.086884 0.891 197.094635 0.615 199.066788 0.913 199.086868 0.695 200.050858 3.285 200.074661 0.854 201.04628 0.18 201.058777 3.301 201.070129 0.179 201.082489 6.271 202.054092 0.301 202.066544 2.171 202.077423 2.136 202.090363 0.524 203.061829 2.66 204.069733 0.199 207.055664 0.422 208.063583 0.227 208.926208 0.374 209.071243 3.119 210.066605 1.196 210.079102 0.434 211.067017 0.615 211.086945 0.405 212.051056 0.209 212.062302 0.192 212.07457 0.197 213.046127 1.007 213.058807 0.206 213.066086 0.589 214.054016 4.7 214.066452 0.25 215.061813 20.990999 215.068069 0.234 216.04599 0.447 216.069595 0.187 216.071075 0.387 217.053818 0.233 218.061554 1.146 223.050598 0.256 225.066238 0.432 225.090012 1.335 227.061951 3.303 227.081909 0.536 228.069687 0.585 229.053741 1.169 229.056839 0.846 229.064285 0.311 229.07251 0.407 229.077576 35.917999 229.090836 0.231 230.061523 0.378 230.072617 1.152 230.085297 15.871 232.064667 0.681 234.942062 1.694 235.937531 0.562 238.062393 1.014 239.061966 0.297 239.066605 0.465 240.070007 0.703 242.049149 0.261 243.0569 12.005 243.950089 1.252 244.089218 0.947 245.072281 0.443 253.085068 0.474 257.072449 15.533 258.064087 0.534 258.067474 2.054 258.080109 100.0 258.105072 0.188 268.946381 0.699 273.091492 8.722 290.07077 0.831 305.083252 0.532 308.977356 3.431 336.972565 1.541 337.978333 0.355 364.966614 1.196 384.98465 8.603 399.995911 8.13 462.032043 4.208 END IONS BEGIN IONS TITLE=CCMSLIB00010136995 PEPMASS=462.032 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=MCE-DRUG NAME=AZD8330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O INCHI=InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23) INCHIAUX=RWEVIPRMPFNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136995 SCANS=7271 68.049156 0.858 80.049049 0.831 82.064789 0.839 94.028297 1.886 96.0439 0.844 108.036888 0.731 109.044472 5.647 109.052711 0.795 109.075798 2.347 110.059731 3.281 125.070633 1.44 135.055115 1.213 136.050369 1.492 136.062881 1.752 150.065796 0.754 151.074081 0.881 164.045273 1.398 165.065918 1.363 172.056061 0.749 173.513504 0.661 173.520981 1.314 173.523605 1.388 173.529877 1.047 179.069138 3.403 181.075607 1.393 182.07074 1.444 182.08577 0.754 183.092163 1.405 187.066635 1.263 195.055222 0.767 196.086884 1.666 197.094635 1.15 201.059052 3.791 201.08255 6.708 202.077347 3.993 203.061996 2.666 208.926208 0.699 209.071381 0.943 210.066727 2.236 214.054489 1.595 215.062103 15.215 216.071762 0.723 225.090012 2.496 227.062271 3.902 228.069946 0.877 229.056839 1.581 229.077927 44.516998 230.085205 16.813999 234.942062 3.167 235.937531 1.051 238.062698 1.895 239.066605 0.869 240.070419 1.315 243.057251 14.678 243.950089 2.341 244.089493 1.771 245.071869 0.778 253.085068 0.886 257.072693 22.882999 258.0802 100.0 268.946381 1.307 273.091705 16.304001 290.07077 1.554 305.083252 0.994 308.977356 6.413 336.972565 2.882 337.978333 0.663 364.966614 2.236 384.98465 16.080999 399.995911 15.198 462.032043 7.867 END IONS BEGIN IONS TITLE=CCMSLIB00010136996 PEPMASS=462.032 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=MCE-DRUG NAME=AZD8330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O INCHI=InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23) INCHIAUX=RWEVIPRMPFNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136996 SCANS=7272 173.520981 1.852 230.085678 1.336 257.072479 7.497 258.080322 100.0 273.091736 2.535 384.984955 22.671 399.996246 19.188 462.032166 11.09 END IONS BEGIN IONS TITLE=CCMSLIB00010136997 PEPMASS=462.032 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=MCE-DRUG NAME=AZD8330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O INCHI=InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23) INCHIAUX=RWEVIPRMPFNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136997 SCANS=7273 68.049156 1.927 80.049049 1.867 82.064789 1.885 94.028297 4.237 96.0439 1.895 108.036888 1.641 109.044418 12.686 109.052711 1.786 109.075737 5.272 110.059677 7.37 125.070633 3.235 135.055115 2.726 136.050369 3.351 136.062881 3.935 150.065796 1.693 151.074081 1.978 165.065918 3.062 172.056061 1.683 173.523605 3.117 179.069138 7.643 181.075607 3.128 182.07074 3.244 182.08577 1.694 183.092163 3.156 187.066635 2.836 195.055222 1.722 196.086884 3.741 197.094635 2.583 201.059052 8.516 201.08255 15.068 202.077347 8.969 203.061996 5.989 208.926208 1.57 209.071381 2.118 210.066727 5.023 214.054489 3.584 215.062103 34.176998 216.071762 1.624 225.090164 5.607 227.062271 8.766 228.069946 1.97 229.056839 3.551 229.077957 100.0 230.08522 37.77 234.942215 7.115 235.937943 2.362 238.062698 4.257 239.066605 1.952 240.070419 2.953 243.057251 32.972 243.950089 5.259 244.089493 3.979 245.071869 1.748 257.073059 51.403 258.080353 97.647003 268.946381 2.936 273.092133 36.625 290.07077 3.49 305.083038 2.233 308.977356 14.407 336.972565 6.473 337.978333 1.489 364.968781 2.512 END IONS BEGIN IONS TITLE=CCMSLIB00010136998 PEPMASS=462.032 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=MCE-DRUG NAME=AZD8330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O INCHI=InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23) INCHIAUX=RWEVIPRMPFNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136998 SCANS=7274 109.044609 2.408 109.075874 1.852 110.059906 0.927 164.045273 1.398 173.513504 0.661 173.529877 1.047 225.0896 0.902 229.077484 2.274 230.084961 2.28 234.941605 1.012 235.936966 0.75 253.085068 0.886 257.072174 13.165 258.080048 100.0 273.091217 14.01 305.083557 0.743 364.965515 2.236 384.984253 12.963 399.995605 15.198 462.03125 1.081 END IONS BEGIN IONS TITLE=CCMSLIB00010136999 PEPMASS=526.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DTP3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1 INCHIAUX=AOUZPXZGMZUQQS-YPAWHYETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010136999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010136999 SCANS=7275 41.038658 0.263 42.033894 0.275 43.01791 2.696 43.029133 0.422 43.041706 0.161 43.054302 0.176 50.01516 0.176 51.022984 3.488 53.038624 0.769 55.017891 0.163 58.473221 0.217 58.476791 0.279 60.055592 0.953 62.015141 0.123 63.022938 0.967 65.038574 10.251 68.049393 0.663 70.065033 60.306999 70.068817 1.235 70.071777 1.218 70.074005 0.589 71.049026 2.864 72.080559 0.33 75.022881 0.104 77.038567 1.914 79.054214 0.771 81.069824 0.309 85.075874 1.148 87.078857 0.351 87.091438 0.302 88.075607 1.238 89.038582 0.101 90.046356 0.157 91.054207 39.57 91.056923 0.566 93.057228 0.168 93.069824 0.946 94.041313 0.424 94.065041 0.135 95.049133 8.012 95.060295 3.189 97.075974 2.218 98.059967 0.949 99.055069 0.443 99.091179 0.259 102.046394 0.314 103.054222 11.773 105.044716 1.358 107.049133 4.644 108.080795 0.182 109.064804 0.597 111.055412 0.244 112.086914 22.829 112.096451 0.247 113.071007 1.546 114.102547 0.596 115.086632 22.423 115.094727 0.206 117.057289 0.41 118.065094 1.067 119.04911 12.279 119.051208 0.099 119.072929 0.184 120.075745 0.134 120.080795 29.084 120.085831 0.157 120.089363 0.449 120.100845 0.29 124.087196 0.322 125.070717 0.416 130.09758 0.525 135.067825 0.11 136.050842 0.496 136.069489 0.211 136.075684 100.0 136.078217 0.276 136.081039 0.519 136.085068 1.667 136.094467 0.859 136.100006 0.814 136.107117 0.334 138.066681 0.257 139.085785 0.25 139.09761 0.219 140.081985 4.318 147.04422 0.893 148.075592 0.285 148.086868 0.226 149.713959 0.224 149.717575 0.389 149.729874 0.202 157.108643 2.002 164.070755 0.268 165.102524 4.568 167.092804 0.27 172.11235 0.498 173.517746 0.308 173.523788 0.439 173.526337 0.412 173.528275 0.396 175.086914 0.373 178.050186 0.485 178.086563 67.533997 178.116074 0.278 178.123398 0.51 181.097244 0.203 196.108704 0.361 199.122864 0.576 200.10704 0.649 205.097443 0.686 206.081589 13.191 214.134476 0.219 216.150024 0.955 217.134033 1.63 221.104095 0.427 227.118439 0.401 242.129349 2.127 244.097992 0.235 244.145218 2.323 245.129059 0.7 259.155975 8.662 259.1875 0.232 261.171753 0.34 262.155304 0.795 270.125275 0.305 287.150574 0.549 302.150635 0.885 303.145996 1.34 304.177277 2.3 321.203339 0.397 327.14624 0.399 334.188477 0.721 345.155792 0.796 362.182281 1.588 526.277466 13.171 END IONS BEGIN IONS TITLE=CCMSLIB00010137000 PEPMASS=526.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DTP3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1 INCHIAUX=AOUZPXZGMZUQQS-YPAWHYETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137000 SCANS=7276 58.473221 0.217 58.476791 0.279 60.055592 0.953 68.049332 0.663 70.065002 60.306999 70.069008 1.235 70.071777 1.218 70.074005 0.589 71.049026 2.864 72.080559 0.33 85.075813 1.148 87.078857 0.351 87.091339 0.302 88.075607 1.238 91.054115 3.14 93.069656 0.328 95.060287 3.189 97.075943 2.218 98.059952 0.949 99.055069 0.443 99.091179 0.259 103.054085 1.062 107.049271 0.631 111.055412 0.244 112.086906 22.829 112.096451 0.247 113.071007 1.546 114.102531 0.596 115.086639 22.423 115.094727 0.206 118.06485 0.228 119.048981 3.186 120.080795 29.084 120.089363 0.449 120.100845 0.29 124.087196 0.322 125.070717 0.416 130.09758 0.525 136.050842 0.496 136.075684 100.0 136.085205 1.667 136.094467 0.859 136.100006 0.814 136.107117 0.334 138.066681 0.257 139.085785 0.25 139.09761 0.219 140.081985 4.318 147.04422 0.893 148.075592 0.285 148.086868 0.226 149.717911 0.389 149.729874 0.202 157.108643 2.002 164.070755 0.268 165.102524 4.568 167.092804 0.27 172.11235 0.498 173.517746 0.308 173.526123 0.412 173.528275 0.396 175.086914 0.373 178.050186 0.485 178.086578 67.533997 178.116074 0.278 178.123398 0.51 181.097244 0.203 196.108704 0.361 199.122864 0.576 200.10704 0.649 205.097443 0.686 206.081589 13.191 214.134476 0.219 216.150024 0.955 217.134033 1.63 221.104095 0.427 227.118439 0.401 242.129349 2.127 244.097992 0.235 244.145218 2.323 245.129059 0.7 259.155975 8.662 259.1875 0.232 261.171753 0.34 262.155304 0.795 270.125275 0.305 287.150574 0.549 302.150635 0.885 303.145996 1.34 304.177277 2.3 321.203339 0.397 327.14624 0.399 334.188477 0.721 345.155792 0.796 362.182281 1.588 526.277466 13.171 END IONS BEGIN IONS TITLE=CCMSLIB00010137001 PEPMASS=526.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DTP3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1 INCHIAUX=AOUZPXZGMZUQQS-YPAWHYETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137001 SCANS=7277 60.055439 0.746 68.049332 0.663 70.06488 60.306999 70.069328 1.235 70.071777 1.218 70.073883 0.589 71.048912 2.864 72.080559 0.33 85.075714 1.148 87.078888 0.351 87.091339 0.302 88.075394 0.991 91.054054 3.14 93.069656 0.328 95.060188 3.189 97.075821 2.218 98.059807 0.949 99.055069 0.443 99.091179 0.259 103.054031 1.062 107.049072 0.631 111.055412 0.244 112.086731 19.582001 112.096451 0.247 113.070778 0.934 114.102303 0.511 115.086456 13.142 115.094727 0.206 118.06485 0.228 119.048973 3.186 120.080612 28.252001 120.089363 0.449 120.100845 0.29 124.087143 0.322 125.070717 0.416 130.097458 0.379 136.050842 0.496 136.075577 100.0 136.085205 1.667 136.094467 0.859 136.099869 0.814 136.107117 0.334 138.066483 0.229 139.085785 0.25 139.09761 0.219 140.081818 2.081 147.044083 0.893 148.075592 0.285 148.086868 0.226 157.108414 0.356 164.07074 0.249 165.102631 0.786 167.092804 0.27 172.11235 0.498 173.526123 0.412 175.086777 0.37 178.086472 27.634001 181.097244 0.203 196.108704 0.361 199.122925 0.576 200.107239 0.649 205.097168 0.321 206.081833 0.776 214.134476 0.219 216.149811 0.955 217.133957 0.673 221.104218 0.427 227.118073 0.401 242.129349 1.285 244.097992 0.235 244.145187 1.073 245.129044 0.273 259.156342 2.502 303.147095 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010137002 PEPMASS=526.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DTP3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1 INCHIAUX=AOUZPXZGMZUQQS-YPAWHYETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137002 SCANS=7278 58.473221 1.651 58.476791 2.117 70.064796 2.924 112.08654 4.099 115.086212 7.926 120.080368 5.64 136.075455 1.521 149.717911 2.956 149.729874 1.53 165.101913 7.428 173.528275 3.01 178.086044 12.313 206.0811 20.547001 259.154572 2.032 304.176941 8.045 321.203308 1.517 345.155792 6.047 362.182281 12.06 526.277466 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137003 PEPMASS=526.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DTP3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1 INCHIAUX=AOUZPXZGMZUQQS-YPAWHYETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137003 SCANS=7279 60.055714 1.41 70.065193 56.505001 70.068497 1.142 70.074234 0.47 71.049232 2.289 85.07608 0.612 87.078819 0.337 88.075775 1.834 91.054695 0.515 95.060493 2.214 97.076202 1.492 98.060287 0.582 103.054298 0.377 107.049728 0.393 112.087067 33.803001 113.071144 2.289 114.10273 0.883 115.086761 33.202 119.049103 0.382 120.080978 43.066002 124.087257 0.424 130.097656 0.778 136.075928 63.299999 136.100357 0.47 138.066864 0.38 140.082077 6.393 147.044479 0.676 157.108688 2.965 164.07077 0.396 165.102631 6.764 173.517746 0.456 175.087036 0.552 178.050186 0.718 178.086624 100.0 178.116074 0.411 178.123398 0.755 199.122757 0.426 200.106598 0.426 205.097565 1.015 206.08168 19.532 216.150314 0.981 217.134064 2.414 221.103973 0.576 227.119049 0.355 242.129349 3.15 244.145233 3.44 245.129059 1.037 259.155914 12.826 259.1875 0.343 261.171753 0.504 262.155304 1.178 270.125275 0.451 287.150574 0.813 302.150635 1.311 303.145721 1.984 304.177429 3.406 321.203369 0.588 327.14624 0.591 334.188477 1.068 362.182312 1.299 END IONS BEGIN IONS TITLE=CCMSLIB00010137004 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137004 SCANS=7280 41.904442 0.318 41.906704 0.467 42.033947 0.124 43.029228 0.137 46.27013 0.189 50.01519 0.376 51.023018 6.675 53.03867 1.145 54.046486 0.15 55.01796 0.681 57.013645 0.145 62.015224 0.195 63.022984 1.511 64.018303 0.096 64.030815 0.691 65.038651 0.282 66.046455 0.192 67.041695 0.113 70.0214 0.092 73.008507 0.134 74.015167 0.133 75.022987 8.371 76.018219 0.143 76.0308 0.21 77.038635 3.246 78.033882 0.344 78.046448 0.257 79.041733 0.213 83.029198 0.467 88.030853 0.101 89.038635 12.075 89.041122 0.199 90.033882 0.137 90.046478 7.302 91.041748 0.142 91.054306 1.065 92.049599 0.233 95.029259 0.249 95.049225 13.936 95.051971 0.202 96.037033 0.853 96.044464 0.465 97.044884 1.573 99.010391 0.109 100.01825 0.657 101.026009 0.121 101.038666 1.41 102.033882 0.132 102.046494 1.066 103.04174 0.194 103.054314 18.353001 103.058258 0.158 104.036957 0.093 104.049553 1.906 105.04483 2.131 107.029243 0.291 108.037079 0.233 109.044922 0.385 112.032097 0.089 113.039825 1.008 114.033928 0.443 115.041756 0.738 116.049599 5.32 117.044868 0.154 117.05265 0.126 117.057419 32.134998 117.061554 0.258 117.063766 0.118 118.052673 0.815 118.065285 0.13 119.049271 2.585 120.037086 0.245 120.044556 0.104 121.039803 0.1 121.044907 1.492 122.05275 1.254 122.096291 0.628 123.035416 0.612 123.060577 3.427 123.0998 0.18 125.039848 0.267 127.029221 0.294 127.041733 0.101 128.037003 0.249 128.049606 1.425 129.044846 2.231 129.057434 3.015 130.052734 0.448 130.062439 0.089 130.065292 12.912 131.04924 0.423 131.060532 6.407 131.063614 0.084 132.044434 0.199 133.044968 0.449 133.076447 0.171 134.060226 2.382 135.055389 0.137 136.032059 0.205 141.044876 0.319 142.052734 15.604 143.04808 0.14 143.060577 1.435 144.055771 0.637 145.03978 0.306 146.060211 0.377 147.055466 0.673 149.039902 0.718 149.707062 0.149 149.710678 0.112 149.713425 0.285 149.715805 0.299 149.718811 0.201 149.723404 0.089 149.73291 0.104 150.04776 1.043 151.048309 0.411 151.055542 58.477001 151.062698 0.403 151.064758 0.143 151.066849 0.083 151.084 0.228 154.040115 0.27 154.052765 0.256 155.047928 0.361 155.060593 0.801 156.055756 0.988 156.068405 1.969 157.063675 1.006 157.076233 13.333 158.067581 0.104 158.071487 9.538 159.055511 1.038 159.066635 0.1 161.047363 0.144 167.048096 0.22 168.05632 0.324 170.071579 0.546 171.066803 1.938 172.050842 0.88 172.074615 0.117 173.082413 0.136 173.517609 0.199 173.521255 0.108 173.524109 0.28 173.526428 0.213 173.530197 0.154 181.051208 0.575 182.059006 0.191 183.066833 1.757 184.074783 1.036 184.087494 0.107 185.04361 0.342 185.051468 0.207 185.069839 0.275 185.072754 0.576 185.074799 0.533 185.082489 100.0 185.092422 0.603 185.100586 0.129 185.11348 0.336 185.121201 0.379 186.066589 0.098 186.077789 2.116 197.082611 0.304 198.077728 9.821 198.090195 1.017 199.061707 0.394 199.085587 8.782 200.093491 1.166 201.077347 0.188 208.062149 0.85 209.070206 0.166 210.077927 0.497 211.073257 0.436 212.093399 0.536 225.088806 5.517 226.096512 0.944 227.104507 6.063 239.104858 0.294 377.152435 21.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010137005 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137005 SCANS=7281 41.904442 0.661 41.906704 0.972 55.018085 0.275 77.038681 0.437 95.049324 0.647 103.054337 7.472 117.057518 8.406 122.096291 1.306 123.060623 2.853 123.0998 0.374 129.0578 0.35 130.065338 6.974 131.049194 0.488 131.060593 1.536 133.076752 0.301 134.060501 0.383 142.052933 0.97 143.060638 1.228 150.047897 0.637 151.055573 61.216 151.084 0.474 154.052948 0.341 155.061127 0.424 156.068771 0.699 157.064163 0.304 157.076279 9.742 158.071518 5.232 168.05719 0.372 170.071747 0.754 173.517609 0.414 173.524139 0.488 173.527054 0.443 173.530197 0.32 183.067337 0.529 184.074799 1.741 185.04361 0.711 185.051468 0.431 185.082504 100.0 185.11348 0.699 185.121201 0.789 186.077805 4.403 197.082825 0.472 198.077805 11.725 199.085632 9.456 200.093597 2.27 209.070206 0.346 210.077957 1.034 211.073257 0.907 212.093399 1.115 225.088898 5.187 226.096481 1.964 227.104507 6.028 239.104858 0.612 377.152435 44.075001 END IONS BEGIN IONS TITLE=CCMSLIB00010137006 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137006 SCANS=7282 55.018085 0.279 77.038681 0.443 95.049324 0.656 103.054352 7.574 117.057518 8.521 122.09642 0.586 123.060638 2.892 129.0578 0.354 130.065353 7.07 131.049194 0.495 131.060593 1.557 133.076752 0.305 134.060501 0.388 142.052933 0.983 143.060715 1.245 150.047897 0.646 151.055664 61.298 151.084015 0.444 154.052948 0.346 155.061127 0.43 156.068771 0.708 157.064163 0.308 157.076309 9.876 158.071564 5.304 168.05719 0.377 170.071838 0.765 173.517609 0.42 173.530197 0.324 183.067337 0.536 184.074921 1.765 185.043686 0.72 185.051468 0.437 185.082611 100.0 185.113632 0.608 185.121307 0.8 186.07782 4.463 197.082825 0.479 198.07785 11.885 199.085693 8.672 200.093613 2.301 209.069977 0.339 210.077957 1.048 211.073547 0.92 212.093262 0.554 225.088959 5.258 227.104691 3.245 377.153717 0.481 END IONS BEGIN IONS TITLE=CCMSLIB00010137007 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137007 SCANS=7283 41.904442 1.5 41.906704 2.204 122.096138 2.963 123.0998 0.848 151.055084 10.163 173.524139 1.108 185.081924 8.382 377.152496 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137008 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137008 SCANS=7284 103.054245 1.094 117.057495 1.486 122.096443 0.805 123.060562 0.615 130.065231 1.481 143.060455 0.52 151.055527 61.216 151.083984 0.474 157.076202 3.503 158.071243 0.897 170.071487 0.284 173.527054 0.443 184.074539 0.846 185.043533 0.611 185.082413 100.0 185.113358 0.699 185.121094 0.768 186.077774 3.06 198.077637 3.672 199.085571 9.456 200.093582 1.628 209.070435 0.346 210.077957 0.898 211.072723 0.476 212.093475 1.115 225.088837 4.519 226.096481 1.964 227.104416 6.028 239.104858 0.612 377.152191 9.091 END IONS BEGIN IONS TITLE=CCMSLIB00010137009 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137009 SCANS=7285 55.018085 0.279 77.038681 0.443 95.049324 0.656 103.054352 7.574 117.057518 8.521 122.09642 0.586 123.060638 2.892 129.0578 0.354 130.065353 7.07 131.049194 0.495 131.060593 1.557 133.076752 0.305 134.060501 0.388 142.052933 0.983 143.060715 1.245 150.047897 0.646 151.055664 61.298 151.084015 0.444 154.052948 0.346 155.061127 0.43 156.068771 0.708 157.064163 0.308 157.076324 9.876 158.071564 5.304 168.05719 0.377 170.071838 0.765 173.530197 0.324 183.067337 0.536 184.074921 1.765 185.043686 0.72 185.051468 0.437 185.082611 100.0 185.113632 0.608 185.121307 0.8 186.07782 4.463 197.082825 0.479 198.07785 11.885 199.085693 8.672 200.093613 2.301 209.069977 0.339 210.077957 1.048 211.073547 0.92 212.093262 0.554 225.088959 5.258 227.104691 3.245 377.153717 0.481 END IONS BEGIN IONS TITLE=CCMSLIB00010137010 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137010 SCANS=7286 41.904442 1.5 41.906704 2.204 122.096138 2.963 123.0998 0.848 151.055054 10.163 173.524323 1.108 185.08194 8.382 377.152435 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137011 PEPMASS=377.152 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=MCE-DRUG NAME=MAK683 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137011 SCANS=7287 103.054245 1.094 117.057495 1.486 122.096443 0.805 123.060562 0.615 130.065231 1.481 143.060455 0.52 151.055527 61.216 151.083984 0.474 157.076202 3.503 158.071243 0.897 170.071487 0.284 173.527054 0.443 184.074539 0.846 185.043533 0.611 185.082413 100.0 185.113358 0.699 185.121094 0.768 186.077774 3.06 198.077637 3.672 199.085587 9.456 200.093582 1.628 209.070435 0.346 210.077957 0.898 211.072723 0.476 212.093475 1.115 225.088837 4.519 226.096481 1.964 227.104416 6.028 239.104858 0.612 377.152191 9.091 END IONS BEGIN IONS TITLE=CCMSLIB00010137012 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137012 SCANS=7288 45.764874 0.097 50.765495 0.195 53.137554 0.507 53.140759 0.353 57.013569 0.209 63.022964 0.291 68.049515 0.19 72.055702 0.213 81.013542 0.238 83.029198 1.634 83.06028 0.229 85.050865 0.303 87.022949 0.453 89.038574 0.259 98.071526 0.225 105.013557 0.212 107.029213 0.262 108.055359 0.347 109.051308 0.177 110.015099 0.159 111.023003 0.234 112.086784 0.241 113.03862 0.23 122.071281 0.213 123.066162 0.274 125.082054 0.33 127.072823 0.24 129.013687 0.129 131.029175 0.202 133.044891 1.538 137.038712 0.237 137.082184 0.43 139.072617 0.236 146.052795 0.301 148.086945 0.289 149.703659 0.13 149.709961 0.176 149.71254 0.204 149.715302 0.405 149.718063 0.399 149.726669 0.146 150.046448 0.129 150.077606 0.425 151.035477 0.147 151.072678 0.869 151.085205 0.273 152.062195 0.13 152.093033 0.207 153.088623 0.325 155.029282 0.165 157.044952 1.289 161.038742 1.176 161.081802 0.183 162.046585 1.028 163.054382 6.034 163.058578 0.096 163.098129 0.297 164.043381 0.284 164.062149 0.104 164.092926 0.279 165.088379 0.519 167.104095 0.429 168.037201 0.143 170.052887 2.254 173.519379 0.33 173.521744 0.228 173.523819 0.393 173.526566 0.388 173.530151 0.286 175.03569 0.161 175.098755 0.251 177.05127 0.233 177.088516 0.672 177.114166 0.551 178.095367 0.216 178.11055 0.165 179.029419 0.734 179.104294 11.557 180.037292 0.671 181.045074 3.418 181.120178 0.248 182.052948 4.22 183.02269 0.283 183.051193 0.341 183.060715 49.483002 183.068039 0.158 183.070297 0.271 183.073166 0.094 183.090775 0.28 183.098709 0.318 184.065186 0.174 186.047821 0.41 188.043518 1.118 190.109161 0.257 191.104187 1.453 192.124557 0.238 193.12001 6.221 193.140671 0.204 194.127472 0.367 201.051361 14.209 201.07103 0.759 202.059219 2.272 203.022507 0.688 203.031357 0.465 203.052399 0.095 203.055725 0.296 203.05835 0.257 203.062729 0.503 203.067001 100.0 203.111816 0.284 203.12439 0.264 204.069702 0.177 205.120026 2.957 207.135651 5.341 211.067429 0.343 215.104584 0.917 217.120621 0.336 219.111099 0.166 219.135818 4.495 220.143707 1.482 221.152115 0.171 229.119034 0.309 231.135864 0.443 232.130814 0.381 233.138672 0.189 233.15152 2.963 234.147064 3.507 245.151413 0.298 246.14769 0.21 247.167343 0.988 274.178284 3.311 275.187286 0.193 478.252655 23.516001 END IONS BEGIN IONS TITLE=CCMSLIB00010137013 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137013 SCANS=7289 50.765167 0.195 53.137554 0.507 53.140759 0.353 68.049515 0.19 72.055702 0.213 83.060234 0.229 85.050865 0.303 98.071526 0.225 108.055359 0.347 109.051308 0.177 112.086784 0.241 122.071281 0.213 123.066162 0.274 125.082054 0.33 127.072823 0.24 137.082184 0.43 139.072617 0.236 148.086945 0.289 150.077606 0.425 151.072678 0.869 151.085205 0.273 152.093033 0.207 153.088623 0.325 161.081802 0.183 163.098129 0.297 164.092926 0.279 165.088379 0.519 167.104095 0.429 170.052704 0.281 173.519379 0.33 173.526627 0.388 173.530151 0.286 175.098755 0.251 177.088516 0.672 177.114166 0.551 178.095367 0.216 178.11055 0.165 179.104294 11.557 181.120178 0.248 183.02269 0.283 183.060699 49.483002 183.090775 0.28 183.098709 0.318 184.065659 0.174 188.04364 0.385 190.109161 0.257 191.104218 1.453 192.124557 0.238 193.12001 6.221 193.140671 0.204 194.127472 0.367 201.051437 9.861 201.070969 0.759 202.059311 1.53 203.022507 0.688 203.031357 0.465 203.067017 100.0 203.111816 0.284 203.12439 0.264 204.069702 0.177 205.120026 2.957 207.135666 5.341 211.067505 0.343 215.104584 0.917 217.120621 0.336 219.111099 0.166 219.135818 4.495 220.143707 1.482 221.152115 0.171 229.119034 0.309 231.135971 0.443 232.130814 0.381 233.15152 2.963 234.147064 3.507 245.151413 0.298 246.14769 0.21 247.167343 0.988 274.178467 3.311 275.187286 0.193 478.252655 23.516001 END IONS BEGIN IONS TITLE=CCMSLIB00010137014 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137014 SCANS=7290 50.765167 0.195 68.049515 0.19 72.055702 0.213 83.060234 0.229 85.050865 0.303 98.071526 0.225 108.055359 0.347 109.051308 0.177 112.086784 0.241 122.071281 0.213 123.066162 0.274 125.082054 0.33 127.072823 0.24 137.082184 0.43 139.072617 0.236 148.086945 0.289 150.077606 0.425 151.072678 0.869 151.085205 0.273 152.093033 0.207 153.088623 0.325 161.081802 0.183 163.098129 0.297 164.092926 0.279 165.088379 0.519 167.104095 0.429 170.052704 0.281 173.520096 0.33 173.526718 0.339 175.098755 0.251 177.088516 0.672 177.114166 0.551 178.095367 0.216 178.11055 0.165 179.104294 11.557 181.120178 0.248 183.02269 0.283 183.060699 49.483002 183.090775 0.28 183.098709 0.318 184.065659 0.174 188.04364 0.385 190.109161 0.257 191.104218 1.453 192.124557 0.238 193.12001 6.221 193.140671 0.204 194.127472 0.367 201.051437 9.861 201.070969 0.759 202.059311 1.53 203.022522 0.688 203.031219 0.465 203.067017 100.0 203.12439 0.264 204.069702 0.177 205.120026 2.957 207.135696 5.341 211.067505 0.343 215.104584 0.917 217.120621 0.336 219.111099 0.166 219.135818 4.495 220.143707 1.482 221.152115 0.171 229.119034 0.309 231.135971 0.443 232.130814 0.381 233.151474 2.963 234.147064 3.507 245.151413 0.298 246.14769 0.21 247.167343 0.988 274.178558 3.311 END IONS BEGIN IONS TITLE=CCMSLIB00010137015 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137015 SCANS=7291 53.137535 1.256 53.140808 0.875 173.518631 0.793 203.067032 100.0 203.111816 0.703 274.178436 3.89 478.252563 58.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010137016 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137016 SCANS=7292 53.137577 0.759 53.140694 0.561 173.530151 0.604 203.022461 0.653 203.031616 0.547 203.067032 100.0 274.178284 2.516 275.187286 0.406 478.252747 36.733002 END IONS BEGIN IONS TITLE=CCMSLIB00010137017 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137017 SCANS=7293 173.52655 4.083 179.104187 3.258 183.060745 6.549 203.067001 100.0 207.134872 2.607 233.152344 2.017 234.147141 3.841 274.17868 2.999 END IONS BEGIN IONS TITLE=CCMSLIB00010137018 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137018 SCANS=7294 50.765167 0.195 68.049515 0.19 72.055702 0.213 83.060234 0.229 85.050865 0.303 98.071526 0.225 108.055359 0.347 109.051308 0.177 112.086784 0.241 122.071281 0.213 123.066162 0.274 125.082054 0.33 127.072823 0.24 137.082184 0.43 139.072617 0.236 148.086945 0.289 150.077606 0.425 151.072678 0.869 151.085205 0.273 152.093033 0.207 153.088623 0.325 161.081802 0.183 163.098129 0.297 164.092926 0.279 165.088379 0.519 167.104095 0.429 170.052704 0.281 173.520096 0.33 175.098755 0.251 177.088516 0.672 177.114166 0.551 178.095367 0.216 178.11055 0.165 179.104279 11.557 181.120178 0.248 183.02269 0.283 183.060684 49.483002 183.090775 0.28 183.098709 0.318 184.065659 0.174 188.04364 0.385 190.109161 0.257 191.104218 1.453 192.124557 0.238 193.119995 6.221 193.140671 0.204 194.127472 0.367 201.051422 9.861 201.070969 0.759 202.059311 1.53 203.022522 0.688 203.031219 0.465 203.067001 100.0 203.12439 0.264 204.069702 0.177 205.120026 2.957 207.135712 5.341 211.067505 0.343 215.104584 0.917 217.120621 0.336 219.111099 0.166 219.135818 4.495 220.143707 1.482 221.152115 0.171 229.119034 0.309 231.135971 0.443 232.130814 0.381 233.151474 2.963 234.147064 3.507 245.151413 0.298 246.14769 0.21 247.167343 0.988 274.178558 3.311 END IONS BEGIN IONS TITLE=CCMSLIB00010137019 PEPMASS=478.253 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=MCE-DRUG NAME=ALMITRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137019 SCANS=7295 53.137577 0.759 53.140694 0.561 173.530487 0.42 203.022461 0.653 203.031616 0.547 203.067047 100.0 274.178284 2.516 275.187286 0.406 478.252686 36.733002 END IONS BEGIN IONS TITLE=CCMSLIB00010137020 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137020 SCANS=7296 41.038712 2.852 43.054344 2.213 44.049576 11.389 55.017895 3.94 55.054314 5.253 56.049538 3.2 58.065201 9.64 60.044464 2.72 67.054184 7.708 69.069962 2.398 71.072952 3.672 72.044357 13.455 79.05407 4.782 81.069954 3.373 82.065132 3.66 86.060097 2.324 86.09639 8.498 91.054253 5.107 95.085495 12.091 100.03923 10.354 100.111961 75.282997 108.080879 4.491 110.060059 4.816 114.09127 31.381001 119.08564 6.465 120.080956 2.524 126.055092 4.542 128.107025 35.91 136.112167 10.216 138.055023 6.875 142.086258 48.150002 147.080368 9.592 149.68335 2.067 149.68692 2.212 149.694427 2.085 149.698395 2.159 149.701813 3.715 149.705627 5.454 149.709473 6.818 149.714737 11.615 149.717987 9.198 149.721405 8.918 149.725342 6.144 149.729141 4.717 149.732941 2.91 149.740219 2.244 150.127777 8.709 156.101868 52.419998 168.138596 33.945999 170.118057 6.105 171.149384 24.945999 173.515533 7.994 173.522141 21.139999 173.526382 20.212999 173.529144 18.357 178.12291 52.667999 182.117706 11.901 199.144363 62.618999 206.118027 35.708 210.149292 40.168999 213.124359 8.39 224.127533 11.631 224.165024 100.0 227.175888 5.567 253.19223 4.542 255.20784 6.317 263.176575 7.569 269.186462 6.61 270.182098 15.96 281.187317 6.289 298.21347 37.097 323.233917 16.576 334.213623 8.465 352.223419 4.958 397.282898 4.94 425.314056 12.134 END IONS BEGIN IONS TITLE=CCMSLIB00010137021 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137021 SCANS=7297 67.054184 7.708 72.044243 12.003 79.053978 4.782 86.096329 8.498 91.054245 5.107 95.085495 12.091 100.0392 10.354 100.111923 75.282997 108.080879 4.491 114.091187 31.381001 119.08567 6.465 126.055115 4.542 128.106949 35.91 136.112198 5.517 142.086258 48.150002 147.080368 9.592 149.713333 6.495 150.127716 8.709 156.101852 52.419998 168.138596 33.945999 170.118057 6.105 171.149384 24.945999 173.515533 7.994 173.5215 21.139999 173.527115 20.212999 173.529144 18.357 178.122925 52.667999 182.117599 9.351 199.144363 62.618999 206.118027 35.708 210.149292 40.168999 213.124359 8.39 224.127533 11.631 224.16507 100.0 227.175888 5.567 253.19223 4.542 255.20784 6.317 263.176575 7.569 269.186462 6.61 270.182098 15.96 281.187317 6.289 298.21347 37.097 323.233917 16.576 334.213623 8.465 352.223419 4.958 397.282898 4.94 425.314056 12.134 END IONS BEGIN IONS TITLE=CCMSLIB00010137022 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137022 SCANS=7298 67.054184 10.239 72.044243 15.944 79.053978 6.351 86.09639 9.603 91.054245 6.783 95.085495 16.061001 100.039261 13.754 100.111992 100.0 108.080879 5.965 114.091324 12.11 119.08567 8.588 126.055115 6.034 128.107056 45.681999 136.112198 7.328 149.713333 8.628 150.127762 11.569 156.102051 15.353 168.138626 45.091 170.118057 8.11 171.14946 15.764 173.529144 24.384001 178.122864 8.089 182.117767 10.512 199.144379 14.925 END IONS BEGIN IONS TITLE=CCMSLIB00010137023 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137023 SCANS=7299 86.096275 8.498 100.039131 9.667 100.111824 47.303001 114.091148 31.381001 128.106842 35.91 142.086182 48.150002 147.080368 9.592 150.127655 7.717 156.101807 52.419998 168.13855 23.292999 171.149353 24.945999 173.5215 21.139999 173.526352 20.212999 178.122925 52.667999 182.117447 9.351 199.144363 62.618999 206.117935 35.708 210.149307 40.168999 213.124359 8.39 224.127533 11.631 224.165024 100.0 227.175888 5.567 253.19223 4.542 255.20784 6.317 263.176575 7.569 269.186462 6.61 270.182098 15.96 281.187317 6.289 298.21347 37.097 323.233917 16.576 334.213623 8.465 352.223419 4.958 397.282898 4.94 425.314056 12.134 END IONS BEGIN IONS TITLE=CCMSLIB00010137024 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137024 SCANS=7300 142.086502 70.804001 156.101929 44.339001 173.515533 41.033001 173.527893 100.0 178.123016 25.99 199.144379 27.745001 206.118393 47.701 210.1492 30.719999 224.165359 84.460999 END IONS BEGIN IONS TITLE=CCMSLIB00010137025 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137025 SCANS=7301 67.054184 10.239 72.044243 15.944 79.053978 6.351 86.09639 9.603 91.054245 6.783 95.085495 16.061001 100.039261 13.754 100.111992 100.0 108.080879 5.965 114.091324 12.11 119.08567 8.588 126.055115 6.034 128.107056 45.681999 136.112198 7.328 150.127762 11.569 156.102051 15.353 168.138626 45.091 170.118057 8.11 171.14946 15.764 173.529144 24.384001 178.122864 8.089 182.117767 10.512 199.144379 14.925 END IONS BEGIN IONS TITLE=CCMSLIB00010137026 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137026 SCANS=7302 86.096275 8.498 100.039131 9.667 100.111824 47.303001 114.091148 31.381001 128.106842 35.91 142.086182 48.150002 147.080368 9.592 150.127655 7.717 156.101807 52.419998 168.13855 23.292999 171.149353 24.945999 173.526352 20.212999 178.122925 52.667999 182.117447 9.351 199.144363 62.618999 206.117935 35.708 210.149307 40.168999 213.124359 8.39 224.127533 11.631 224.165024 100.0 227.175888 5.567 253.19223 4.542 255.20784 6.317 263.176575 7.569 269.186462 6.61 270.182098 15.96 281.187317 6.289 298.21347 37.097 323.233917 16.576 334.213623 8.465 352.223419 4.958 397.282898 4.94 425.314056 12.134 END IONS BEGIN IONS TITLE=CCMSLIB00010137027 PEPMASS=1214.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Voclosporin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C INCHI=InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 INCHIAUX=BICRTLVBTLFLRD-PTWUADNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137027 SCANS=7303 142.086502 70.804001 156.101929 44.339001 173.527893 100.0 178.123016 25.99 199.144379 27.745001 206.118393 47.701 210.1492 30.719999 224.165359 84.460999 END IONS BEGIN IONS TITLE=CCMSLIB00010137033 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137033 SCANS=7309 40.513718 0.275 41.038593 0.132 43.017853 0.053 44.979263 0.059 45.987061 0.071 46.994938 0.286 50.015152 0.039 51.022923 0.229 53.03854 0.069 55.017796 0.043 61.007172 0.061 61.010525 0.482 62.015015 0.35 62.018398 0.45 62.989513 0.081 63.02282 5.193 64.018066 0.489 65.038475 3.167 66.033722 0.047 66.046318 0.05 66.938248 0.046 68.012955 0.07 68.997002 1.929 75.02282 0.329 76.018066 0.032 76.030655 0.03 77.038452 0.546 78.01329 0.06 79.021095 0.211 79.05407 0.044 81.033348 0.05 82.933113 0.104 88.018028 0.183 89.03418 0.075 89.038406 30.389999 89.040947 0.447 89.043938 0.144 89.048119 0.154 89.051132 0.092 90.033699 0.815 91.054062 0.243 92.049362 3.662 93.057159 0.103 94.065048 2.043 95.049049 1.351 99.022774 0.198 100.018051 0.451 101.038498 0.075 104.025543 0.149 105.044632 0.2 108.044525 0.03 110.059921 0.074 116.044304 0.166 116.046638 0.028 116.049347 31.834999 116.051476 0.459 116.054131 0.271 116.057312 0.35 116.064186 0.186 116.068489 0.165 117.033348 0.282 118.028687 0.043 119.049034 0.37 120.044312 5.594 120.0466 0.082 120.049484 0.043 126.033669 0.094 129.044601 0.388 134.059952 2.374 144.044418 1.337 149.715118 0.094 149.718567 0.032 149.72261 0.083 154.039886 0.136 157.076004 0.061 161.047577 0.085 162.013718 0.117 162.023224 0.39 162.02948 0.316 162.03537 0.064 162.03981 0.081 162.042297 0.162 162.044495 0.191 162.046783 0.808 162.054886 100.0 162.062057 0.492 162.065247 0.276 162.067413 0.102 162.069443 0.116 162.072006 0.047 162.076828 0.071 162.080338 0.265 162.086945 0.376 162.095673 0.134 162.104721 0.084 164.059174 0.252 173.523102 0.044 173.52536 0.031 178.957794 0.619 190.009003 0.175 190.049957 30.796 190.090836 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010137034 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137034 SCANS=7310 40.513344 0.193 40.514748 0.179 44.979263 0.112 45.987061 0.136 46.994938 0.543 61.010483 0.732 62.018398 0.854 62.989513 0.153 78.01329 0.114 79.021111 0.4 89.038231 18.981001 89.044281 0.273 89.048119 0.291 89.051132 0.174 91.053871 0.304 116.049255 35.130001 116.057396 0.664 116.064186 0.353 116.068489 0.313 117.033249 0.536 119.04895 0.323 120.044624 0.131 129.044571 0.473 134.059921 4.506 144.044601 1.629 149.72261 0.157 161.047745 0.131 162.013718 0.222 162.023224 0.739 162.02948 0.6 162.054947 100.0 162.080338 0.503 162.086945 0.713 162.095673 0.253 162.104721 0.159 164.059311 0.216 178.958084 0.829 190.009003 0.333 190.049957 58.441002 190.090836 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010137035 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137035 SCANS=7311 40.514435 0.238 44.979263 0.202 45.986927 0.246 46.994812 0.985 61.010345 1.326 62.018162 0.802 62.989513 0.278 78.01329 0.206 79.020798 0.265 89.038223 34.397999 89.044281 0.494 89.048119 0.528 89.051132 0.315 91.053871 0.551 116.049248 63.661999 116.057396 1.204 116.064186 0.64 116.068489 0.568 117.033249 0.971 119.04895 0.586 120.044624 0.238 129.044571 0.857 134.059921 8.166 144.044388 2.952 162.013809 0.218 162.02327 0.711 162.029297 0.56 162.054855 100.0 162.080154 0.532 162.086945 0.743 162.095596 0.274 164.058807 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010137036 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137036 SCANS=7312 40.5126 0.193 40.514748 0.179 45.987228 0.11 46.995094 0.279 61.010628 0.561 62.018471 0.854 79.021194 0.361 89.039024 0.155 116.049683 0.468 144.044769 0.501 161.047745 0.131 162.01358 0.222 162.023193 0.739 162.029556 0.6 162.055008 100.0 162.080414 0.503 162.087006 0.713 162.095657 0.253 162.104721 0.159 164.059616 0.216 178.958191 0.57 190.050049 14.241 END IONS BEGIN IONS TITLE=CCMSLIB00010137037 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137037 SCANS=7313 46.995087 0.263 61.010563 0.354 62.018452 1.438 79.021149 0.685 144.046036 0.324 149.72261 0.269 162.013885 0.204 162.023209 0.679 162.029526 0.545 162.054932 94.182999 162.080414 0.496 162.086838 0.722 162.095779 0.246 178.958023 1.418 190.009003 0.569 190.049942 100.0 190.090836 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010137038 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137038 SCANS=7314 41.026035 0.36 42.033829 0.678 51.019207 0.232 51.0229 0.329 52.018124 27.457001 53.03854 3.83 54.033764 0.528 54.046349 0.532 55.028969 0.246 63.022835 4.355 64.030663 2.114 65.025909 0.48 65.03846 6.677 66.033813 0.133 68.012939 0.443 69.008194 15.889 76.018112 0.145 77.038414 0.37 78.046188 0.256 79.029015 0.139 79.05407 0.948 80.012947 2.785 80.049332 30.672001 80.051445 0.582 81.033318 0.224 81.057167 3.554 82.040497 0.209 89.038452 0.232 90.046234 0.146 91.041527 1.054 91.054077 40.369999 91.056648 0.563 92.025543 0.324 92.049309 0.235 93.033356 0.868 93.04464 0.122 93.069763 0.318 94.064957 0.308 95.048996 1.901 96.044266 0.134 100.0504 1.137 103.054062 0.896 104.049278 0.842 105.03334 0.443 105.04451 0.334 105.057083 0.759 107.049019 1.454 108.04425 3.978 109.046303 0.178 109.052063 85.277 109.055786 0.83 109.059105 0.236 111.043938 1.188 116.04937 0.972 117.057175 0.89 118.052414 0.549 118.064964 0.94 119.049088 1.117 120.044281 8.397 120.080643 2.43 121.039467 0.608 122.059967 1.007 124.075546 52.610001 124.079712 0.493 124.083862 0.326 130.065063 0.135 131.048752 0.147 131.060257 0.193 133.052155 0.65 134.059982 11.847 146.060059 0.877 148.075546 28.847 148.078278 0.242 148.082245 0.15 149.698837 0.198 149.705872 0.175 149.712341 0.422 149.715912 0.69 149.718994 0.343 149.721176 0.132 149.724213 0.338 158.071136 0.479 160.086807 1.987 167.056335 0.144 173.521515 0.166 173.524063 0.45 173.526566 0.172 173.528717 0.42 173.532135 0.288 176.070648 2.427 185.082169 1.26 186.066605 1.322 203.092575 0.831 204.032288 0.413 204.065277 0.627 204.067795 0.657 204.07666 100.0 204.082489 0.205 204.085556 0.379 204.087982 0.664 204.091217 0.253 204.094421 0.179 204.099411 0.331 204.111008 0.375 204.121902 0.483 206.080872 0.172 211.099136 0.288 219.076279 0.362 227.079468 0.245 227.082352 0.194 227.087936 0.512 227.092773 39.723 227.10582 0.256 255.087585 43.151001 360.145233 1.775 378.156372 6.265 END IONS BEGIN IONS TITLE=CCMSLIB00010137039 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137039 SCANS=7315 52.018188 1.508 65.038551 0.689 69.008247 1.957 91.054199 4.628 93.033356 0.922 94.064957 0.442 100.050491 0.855 103.054008 0.455 107.04911 2.085 109.052109 8.875 111.044022 0.698 118.064888 0.623 119.049088 1.601 120.04435 7.989 120.080681 2.579 122.059967 1.445 124.075569 58.401001 124.083862 0.467 133.052261 0.655 134.059982 16.987 146.060059 1.257 148.075623 30.993999 149.71431 0.606 160.086868 2.849 173.528717 0.602 173.532135 0.412 176.070648 3.48 185.08226 1.501 186.067657 0.999 203.092545 0.868 204.032288 0.592 204.076691 100.0 204.099411 0.474 204.111008 0.537 204.121902 0.693 211.099136 0.412 219.076279 0.52 227.092804 46.417 255.087585 61.873001 360.145233 2.545 378.156372 8.983 END IONS BEGIN IONS TITLE=CCMSLIB00010137040 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137040 SCANS=7316 52.018188 1.508 65.038551 0.689 69.008247 1.957 91.054199 4.628 93.033356 0.922 94.064957 0.442 100.050491 0.855 103.054008 0.455 107.04911 2.085 109.052101 8.875 111.044022 0.698 118.064888 0.623 119.049194 1.601 120.04435 7.989 120.080681 2.579 122.059967 1.445 124.075607 10.522 133.052261 0.655 134.059982 16.987 146.060043 1.257 148.075623 30.993999 160.086807 2.849 176.070587 0.751 185.08226 1.501 186.067261 0.999 204.032288 0.592 204.076691 100.0 204.111008 0.537 204.121902 0.693 211.099136 0.412 227.092743 6.054 END IONS BEGIN IONS TITLE=CCMSLIB00010137041 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137041 SCANS=7317 109.052139 2.432 119.048912 2.165 124.075562 90.888 124.083862 1.001 134.059967 16.624001 146.060074 0.916 148.075623 29.974001 160.086884 3.297 173.5289 0.969 173.532135 0.883 176.070587 7.458 186.067368 1.18 203.092285 1.86 204.07666 62.424 204.099411 1.017 219.076279 1.114 227.092758 99.472 255.087479 100.0 360.145142 5.114 378.155975 1.582 END IONS BEGIN IONS TITLE=CCMSLIB00010137042 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137042 SCANS=7318 109.052223 0.739 124.075569 94.389 134.060104 1.759 148.075668 7.473 149.71431 0.98 160.087036 1.806 173.52858 0.973 176.070892 1.561 186.068695 0.846 203.092834 1.313 204.076767 5.425 227.092972 18.933001 255.087662 100.0 360.145325 4.113 378.156403 14.519 END IONS BEGIN IONS TITLE=CCMSLIB00010137043 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137043 SCANS=7319 52.018188 1.508 65.038551 0.689 69.008247 1.957 91.054207 4.628 93.033356 0.922 94.064957 0.442 100.050491 0.855 103.054008 0.455 107.04911 2.085 109.052139 8.875 111.044022 0.698 118.064888 0.623 119.049194 1.601 120.044365 7.989 120.080681 2.579 122.059967 1.445 124.07563 10.522 133.052261 0.655 134.060013 16.987 146.060043 1.257 148.075638 30.993999 160.086807 2.849 176.070587 0.751 185.08226 1.501 186.067261 0.999 204.032288 0.592 204.076691 100.0 204.111008 0.537 204.121902 0.693 211.099136 0.412 227.092789 6.054 END IONS BEGIN IONS TITLE=CCMSLIB00010137044 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137044 SCANS=7320 109.052139 2.432 119.048912 2.165 124.075592 90.888 124.083862 1.001 134.059998 16.624001 146.060074 0.916 148.075638 29.974001 160.086884 3.297 173.5289 0.969 176.070587 7.458 186.067368 1.18 203.092285 1.86 204.076675 62.424 204.099411 1.017 219.076279 1.114 227.092773 99.472 255.087479 100.0 360.145142 5.114 378.155975 1.582 END IONS BEGIN IONS TITLE=CCMSLIB00010137045 PEPMASS=378.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2982772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21 INCHI=InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 INCHIAUX=LYPAFUINURXJSG-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137045 SCANS=7321 109.052223 0.739 124.075584 94.389 134.060104 1.759 148.075668 7.473 160.087036 1.806 173.52858 0.973 176.070892 1.561 186.068695 0.846 203.092834 1.313 204.076767 5.425 227.092957 18.933001 255.087662 100.0 360.145325 4.113 378.156403 14.519 END IONS BEGIN IONS TITLE=CCMSLIB00010137046 PEPMASS=168.175 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=MCE-DRUG NAME=mecamylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC1(C)C2CCC(C2)C1(C)C INCHI=InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137046 SCANS=7322 40.987354 0.397 41.038654 14.182 43.054283 2.384 44.979385 1.751 45.987183 0.895 46.995026 3.939 48.002834 0.291 48.990795 0.396 51.02298 1.197 53.038612 7.773 55.05426 11.542 55.934364 0.644 56.942162 0.36 57.069893 4.451 57.93478 1.379 58.932652 0.746 58.997833 1.253 59.930206 2.391 60.993927 0.607 61.010571 2.677 61.927734 0.525 62.018394 3.358 62.98988 11.509 63.9977 0.722 64.014206 0.615 64.985611 0.644 65.038559 2.12 66.046402 0.995 67.054199 15.75 67.934784 0.446 69.009628 0.33 69.069855 4.046 69.510017 0.136 69.999107 3.025 70.499512 0.277 70.957802 0.51 71.085495 0.666 72.937035 1.435 74.927559 0.292 75.935326 0.377 75.99913 0.206 77.0084 0.51 77.038559 1.723 78.013741 6.469 78.515182 0.349 79.004433 0.347 79.021072 6.617 79.054176 17.201 79.056305 0.288 79.504845 0.127 80.008942 0.621 80.062035 0.403 81.016823 0.669 81.066628 0.214 81.069817 100.0 81.072128 1.5 81.074852 1.407 81.078346 1.249 81.080727 0.814 81.084167 0.331 81.990364 0.221 82.494316 0.449 82.979935 1.082 83.483818 2.273 83.9842 0.229 83.987755 0.571 84.014778 0.36 84.488129 0.133 84.959328 1.755 84.977364 0.171 85.481354 0.199 85.960144 0.257 85.967171 0.411 87.020088 0.416 87.520538 0.152 89.059395 0.289 90.006187 1.085 90.947601 0.761 90.99556 1.967 91.054222 1.508 91.495964 0.375 91.499481 4.913 91.912636 0.135 91.985161 5.226 91.999809 0.75 92.485573 0.749 92.489082 17.125 92.989464 1.677 92.99295 5.528 93.069885 3.031 93.493347 0.847 93.946014 0.431 95.049141 1.909 95.085526 38.674999 95.088417 0.429 99.011215 9.416 99.511581 1.066 100.000809 20.509001 100.501266 2.875 100.504684 54.720001 100.50779 0.634 100.990562 0.406 101.005119 9.258 101.494354 1.97 101.506897 0.189 101.994743 0.213 101.998291 6.412 102.498611 0.934 102.969894 2.88 102.999229 0.338 103.97068 0.388 103.977699 0.453 103.997101 0.163 105.044708 0.204 107.085564 0.439 108.016434 82.877998 108.019875 0.737 108.023354 0.558 108.093307 0.179 108.516884 10.869 109.006104 0.813 109.018631 0.357 109.101173 1.816 109.506493 0.159 109.509995 3.902 110.010391 0.874 110.519272 0.201 111.508842 0.158 112.012573 0.487 114.986053 0.605 115.98584 0.48 116.909317 0.378 116.983955 0.416 117.021713 1.503 117.52211 0.319 119.001221 0.517 119.524376 2.268 119.907387 0.137 120.025146 0.377 120.980453 1.725 121.501198 2.647 121.981255 0.223 121.988289 0.327 122.001694 0.556 123.991295 1.139 124.991371 1.663 125.49041 0.875 125.989723 1.402 126.488831 0.917 126.97171 0.493 126.988235 0.404 127.494263 0.392 129.01297 5.234 129.513641 0.993 130.506393 19.306 131.006989 3.87 133.988312 0.431 133.997116 0.64 134.919876 0.523 134.956177 1.004 134.994598 0.599 136.499481 1.058 136.920258 0.211 137.011841 0.596 137.132477 59.426998 137.142334 0.829 137.156769 0.388 137.918137 0.411 138.018127 26.593 138.027496 0.444 138.518829 5.838 138.915756 0.214 138.991348 0.309 139.923935 0.282 139.973724 0.29 140.931503 0.353 142.014206 0.913 144.987671 1.812 145.488876 0.339 145.985977 0.685 146.986435 1.097 147.485123 1.103 147.984436 0.336 148.481094 0.401 148.978531 1.19 149.526108 0.675 149.703857 0.184 149.710159 0.24 149.712204 0.274 149.71611 0.277 149.720032 0.317 149.726685 0.218 150.951157 2.486 151.998901 0.835 152.94165 0.198 152.951157 0.747 152.966766 0.729 153.949295 0.295 153.959366 0.562 154.947266 0.532 155.95491 1.391 155.99173 1.235 156.490494 1.572 156.990112 0.531 168.174957 12.872 168.962006 1.744 170.962067 0.522 171.959946 0.673 172.958267 0.561 173.524353 0.191 178.946411 2.42 END IONS BEGIN IONS TITLE=CCMSLIB00010137047 PEPMASS=168.175 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=MCE-DRUG NAME=mecamylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC1(C)C2CCC(C2)C1(C)C INCHI=InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137047 SCANS=7323 41.038559 3.754 43.054207 1.931 44.979294 1.632 45.987118 1.112 46.994957 4.898 48.002834 0.362 48.990749 0.493 53.038506 2.808 55.054161 2.868 55.934322 0.801 56.942112 0.448 57.069805 3.282 57.934708 1.628 58.932583 0.573 59.930122 2.973 61.010487 3.329 61.927719 0.653 62.018314 4.176 62.989765 11.15 63.997654 0.898 64.01413 0.765 64.985611 0.801 65.038467 1.153 67.054092 12.706 67.934738 0.555 69.06974 2.71 69.998978 1.055 70.957771 0.635 71.085419 0.744 72.936996 1.784 75.93528 0.469 78.013237 8.044 79.021019 8.228 79.054077 16.365999 80.008942 0.772 81.016769 0.832 81.069702 100.0 81.074966 1.75 81.078346 1.553 81.080727 1.012 81.084167 0.411 83.483704 0.419 83.987709 0.41 89.059395 0.359 90.006538 0.517 90.947601 0.946 90.995499 1.82 91.499458 2.348 91.984993 0.979 92.488968 4.526 92.992821 3.9 93.069824 1.154 93.493317 0.751 93.946014 0.536 95.049118 0.428 95.085403 14.881 99.011261 2.963 100.000732 16.688 100.504547 26.408001 101.005287 4.229 101.494072 0.496 101.998207 5.22 102.498466 0.729 102.969933 0.47 108.016304 40.484001 108.024002 0.695 108.516914 7.137 109.00605 0.621 109.10096 0.565 109.509834 1.623 112.012444 0.606 114.986053 0.753 115.98584 0.597 116.909348 0.47 116.983955 0.517 117.021614 1.757 119.52433 2.82 120.025246 0.469 120.980408 1.45 121.501213 3.292 122.001785 0.692 123.991295 1.416 124.991371 2.068 125.49041 1.088 125.989723 1.744 126.488831 1.14 126.97171 0.614 126.988235 0.502 127.494263 0.488 129.01297 6.509 129.513718 1.235 130.506332 24.007 131.007111 4.812 133.997116 0.796 134.919861 0.65 134.956177 1.249 134.994598 0.745 136.499481 1.316 137.132446 73.900002 137.142334 1.031 137.156769 0.483 138.018127 33.069 138.027496 0.552 138.518845 7.259 138.991486 0.384 139.924164 0.35 139.973724 0.361 140.931595 0.439 142.014206 1.135 144.987671 2.253 145.488876 0.422 145.985977 0.851 146.986435 1.364 147.485123 1.372 147.984436 0.417 148.481094 0.499 148.978531 1.479 149.526108 0.839 150.951157 3.092 151.998901 1.038 152.951157 0.929 152.966766 0.907 153.949295 0.367 154.947266 0.661 155.954987 1.73 155.99173 1.535 156.490494 1.955 156.990112 0.661 168.174957 16.006001 168.962006 2.169 170.962067 0.65 171.959946 0.836 172.958267 0.698 178.946411 3.009 END IONS BEGIN IONS TITLE=CCMSLIB00010137048 PEPMASS=168.175 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=MCE-DRUG NAME=mecamylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC1(C)C2CCC(C2)C1(C)C INCHI=InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137048 SCANS=7324 41.038559 3.754 43.054207 1.931 44.979294 1.632 45.987118 1.112 46.994957 4.898 48.990749 0.493 53.038506 2.808 55.054161 2.868 55.934322 0.801 56.942112 0.448 57.069805 3.282 57.934708 1.628 58.932583 0.573 59.930122 2.973 61.010532 3.329 61.927719 0.653 62.018364 4.176 62.989796 11.15 63.997654 0.898 64.01416 0.765 64.985611 0.801 65.038467 1.153 67.0541 12.706 67.934738 0.555 69.06974 2.71 69.998978 1.055 70.957771 0.635 71.085419 0.744 72.936996 1.784 75.93528 0.469 78.013748 2.541 79.021118 2.758 79.054077 16.365999 81.069748 100.0 81.074974 1.75 81.078407 1.553 81.080765 1.012 81.084167 0.411 83.483704 0.419 83.987709 0.41 90.947601 0.946 90.995499 1.82 91.499405 2.348 91.984993 0.979 92.488968 4.526 92.992821 3.9 93.069824 1.154 93.493317 0.751 93.946014 0.536 95.049118 0.428 95.085426 14.881 100.000732 16.688 100.504547 26.408001 101.005287 4.229 101.494072 0.496 101.998207 5.22 102.498466 0.729 102.969933 0.47 108.016388 2.503 108.51667 0.417 109.00605 0.621 109.10096 0.565 109.509819 1.623 112.012444 0.606 116.909348 0.47 120.980408 1.45 134.919861 0.65 134.956207 0.375 137.132538 0.734 138.991486 0.384 139.924164 0.35 140.931595 0.439 150.951401 0.344 151.998901 1.038 155.954788 0.61 END IONS BEGIN IONS TITLE=CCMSLIB00010137049 PEPMASS=168.175 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=MCE-DRUG NAME=mecamylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC1(C)C2CCC(C2)C1(C)C INCHI=InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137049 SCANS=7325 61.010448 2.132 62.018265 1.992 62.989731 4.244 64.014198 0.441 67.054329 0.471 78.013153 10.885 79.021011 9.43 80.008858 1.042 81.016747 1.126 81.069664 54.234001 81.074982 1.262 81.078316 0.91 90.0065 0.685 91.499847 0.451 95.085342 1.87 99.011215 4.009 100.504539 1.145 108.016312 28.823999 108.023949 0.432 108.516968 5.476 114.986053 1.019 115.98584 0.808 116.983955 0.7 117.021645 0.587 119.524315 0.575 121.501144 4.454 122.001785 0.936 123.991302 0.8 124.991463 2.798 125.490501 0.839 125.989754 2.359 126.489227 1.543 126.97171 0.83 126.988235 0.68 127.494263 0.66 129.012924 8.808 129.513718 1.672 130.506348 29.695999 131.007034 6.511 134.956253 1.69 136.499481 1.781 137.132446 100.0 137.142288 1.345 137.156708 0.638 138.018127 44.748001 138.027496 0.748 138.518875 9.823 139.973724 0.489 144.987732 3.049 145.488876 0.571 145.985977 1.152 146.986435 1.846 147.485123 1.857 147.984436 0.565 148.481003 0.675 148.978561 2.002 149.525955 0.615 150.951202 2.715 152.951157 1.258 152.966324 0.46 153.949295 0.497 154.947388 0.876 155.954987 0.849 155.991608 2.077 156.490509 2.645 156.990112 0.894 168.174957 21.659 168.962189 0.807 170.961884 0.738 171.959732 0.823 172.95813 0.657 178.946381 4.072 END IONS BEGIN IONS TITLE=CCMSLIB00010137050 PEPMASS=168.175 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=MCE-DRUG NAME=mecamylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC1(C)C2CCC(C2)C1(C)C INCHI=InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137050 SCANS=7326 48.002834 0.515 61.010437 2.409 62.018265 4.005 62.989708 6.086 64.014053 0.852 67.053963 1.596 78.013161 11.428 79.020988 11.709 80.009018 1.098 81.016792 1.122 81.069656 91.117996 81.074959 2.163 81.07827 1.529 81.080658 0.931 89.059395 0.511 90.006569 0.736 95.085312 4.307 99.011375 1.531 100.504532 3.741 108.016296 57.608002 108.024025 0.988 108.516899 10.155 109.50985 1.555 117.021606 2.5 119.52433 4.013 120.025246 0.667 121.50148 1.133 123.991287 2.015 124.991226 1.894 125.490356 1.548 125.989693 2.118 126.488426 1.623 129.013519 0.644 130.506332 34.161999 131.007202 6.284 133.997116 1.133 134.95607 1.433 134.994598 1.06 137.132431 100.0 137.142365 1.466 137.156815 0.687 138.018127 23.122999 138.518768 4.849 142.014206 1.616 144.987503 1.063 148.481216 0.533 148.978485 1.462 149.526199 1.194 150.951096 4.4 152.951157 0.976 152.966934 1.29 154.947159 0.941 155.955048 2.461 155.992218 0.586 156.490463 1.278 168.174973 7.609 168.96196 3.086 170.962219 0.924 171.960114 1.19 172.958374 0.993 178.946472 1.647 END IONS BEGIN IONS TITLE=CCMSLIB00010137051 PEPMASS=243.16 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=MCE-DRUG NAME=amprolium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1ncc(C[n+]2ccccc2C)c(N)n1 INCHI=InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 INCHIAUX=IPZFPROOBOUEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137051 SCANS=7327 41.03867 1.861 42.033936 1.541 43.029198 0.116 43.054298 1.613 44.049595 0.071 50.015224 0.165 51.023026 2.44 52.018272 1.607 52.030865 1.126 53.002258 0.052 53.013538 0.054 53.038666 6.441 54.010139 0.059 54.033916 17.645 54.036827 0.064 55.017952 0.048 55.04174 9.188 55.043755 0.048 55.054356 0.054 56.049519 0.831 58.065147 0.102 63.022999 0.072 65.038635 1.052 66.033844 0.196 66.046471 0.293 67.02916 0.034 67.041679 0.368 67.054276 1.699 68.049492 0.835 69.044746 0.205 70.065132 10.384 70.067451 0.092 70.069672 0.141 70.071899 0.147 70.074173 0.063 71.060532 0.036 76.018265 0.034 77.038643 0.08 78.033897 1.699 79.029144 0.089 79.041725 2.073 79.054268 0.767 80.049515 0.682 81.040352 0.05 81.044762 33.035999 81.046967 0.487 81.04985 0.368 81.053253 0.367 81.056862 0.285 81.069839 0.097 82.052605 3.244 82.065117 0.364 83.06041 1.354 84.044495 0.05 84.959694 0.067 89.038651 0.069 91.041771 0.101 91.054291 0.142 92.037025 0.071 92.049583 0.23 93.044823 0.504 93.057411 1.626 94.040253 0.104 94.052948 0.281 94.057159 0.104 94.060631 0.045 94.06517 55.459999 94.067978 0.683 94.071465 0.663 94.075989 0.515 94.078911 0.33 94.083038 0.147 95.036644 0.225 95.049271 0.423 95.060463 2.534 96.044479 4.935 96.048096 0.046 96.080795 0.14 97.076111 0.36 104.049591 0.044 105.0448 0.465 106.065247 1.15 107.047943 0.034 107.060493 0.342 108.055748 12.097 108.059677 0.096 108.068329 1.952 108.080864 1.116 109.063568 1.1 109.076164 0.352 110.060196 0.078 116.049561 0.103 117.044746 0.045 118.052696 0.156 120.055779 0.267 121.063705 0.588 121.076118 0.231 122.066208 0.126 122.071449 26.881001 122.073586 0.095 122.076637 0.232 122.08123 0.036 122.088066 0.105 122.091972 0.15 123.09185 2.455 124.075859 0.107 131.060593 0.053 132.068573 0.065 133.076279 1.638 134.060547 0.065 134.071426 0.259 135.067398 0.075 135.073166 0.078 135.0793 12.729 135.081619 0.073 135.085114 0.074 135.103546 0.108 141.053375 0.048 148.087204 0.033 149.095383 0.079 149.713715 0.052 149.717545 0.069 150.074387 0.629 150.0802 0.577 150.087524 0.032 150.091537 0.058 150.093613 0.125 150.095688 0.26 150.102844 100.0 150.110031 0.332 150.112045 0.107 150.116379 0.058 150.124969 0.485 150.131348 0.695 150.139465 0.294 150.147385 0.132 150.155258 0.095 150.162903 0.066 243.162003 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010137052 PEPMASS=243.16 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=MCE-DRUG NAME=amprolium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1ncc(C[n+]2ccccc2C)c(N)n1 INCHI=InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 INCHIAUX=IPZFPROOBOUEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137052 SCANS=7328 41.038555 0.894 42.033802 0.443 43.054199 1.02 44.049583 0.069 51.022987 0.092 52.018097 0.239 52.030891 0.063 53.03849 0.471 54.033794 2.543 54.036835 0.064 55.04158 0.551 56.049393 0.48 58.065033 0.084 65.038383 0.081 66.033669 0.095 67.041496 0.102 67.054085 0.15 68.049355 0.58 69.044594 0.172 70.065018 7.823 70.069672 0.141 70.071899 0.147 70.074173 0.063 78.033707 0.244 79.029083 0.081 79.041641 0.06 79.054146 0.412 80.049355 0.565 81.044632 22.812 81.049911 0.368 81.053253 0.367 81.055779 0.285 81.069672 0.089 82.052483 1.429 82.065033 0.364 83.06031 1.259 84.959694 0.067 91.054237 0.142 92.049644 0.062 93.044724 0.293 93.057358 0.375 94.053474 0.073 94.057159 0.104 94.065094 35.380001 94.071556 0.663 94.075867 0.515 94.078911 0.33 94.083038 0.147 95.049377 0.062 95.060364 1.775 96.044334 0.388 96.080688 0.14 97.076035 0.36 105.044685 0.342 106.065208 1.15 107.060471 0.216 108.055702 12.097 108.068466 1.078 108.080811 1.116 109.063515 1.1 109.076141 0.302 110.060211 0.078 116.0494 0.094 118.052788 0.115 120.05584 0.092 121.063873 0.207 121.076012 0.231 122.071442 15.876 122.088066 0.105 122.091972 0.15 123.091843 1.597 124.075798 0.107 132.068832 0.063 133.076279 1.22 134.060547 0.065 134.071426 0.083 135.067398 0.075 135.079361 11.089 135.103546 0.108 149.095749 0.067 150.074387 0.629 150.0802 0.577 150.102829 100.0 150.124969 0.485 150.131348 0.695 150.139465 0.294 150.147385 0.132 150.155258 0.095 150.162903 0.066 243.162003 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010137053 PEPMASS=243.16 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=MCE-DRUG NAME=amprolium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1ncc(C[n+]2ccccc2C)c(N)n1 INCHI=InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 INCHIAUX=IPZFPROOBOUEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137053 SCANS=7329 41.038555 3.154 42.033802 1.561 43.054199 3.597 44.049583 0.244 51.022987 0.324 52.018097 0.842 52.030891 0.224 53.03849 1.661 54.033764 8.964 54.036835 0.226 55.04158 1.942 56.049393 1.692 58.065033 0.297 65.038383 0.287 66.033669 0.336 67.041496 0.359 67.054085 0.53 68.049355 2.046 69.044594 0.607 70.06501 27.582001 70.069672 0.497 70.071899 0.518 70.074173 0.22 78.033707 0.86 79.029083 0.287 79.041641 0.213 79.054146 1.453 80.049355 1.991 81.044624 80.424004 81.049911 1.297 81.053253 1.293 81.055779 1.004 81.069672 0.313 82.052483 5.037 82.064995 1.283 83.060303 4.439 84.959694 0.237 91.054192 0.5 92.049644 0.22 93.044724 1.033 93.057312 1.322 94.053474 0.258 94.065086 100.0 94.071594 1.906 94.075821 1.133 94.078979 1.026 94.083031 0.332 95.049377 0.219 95.060356 6.258 96.044334 1.369 96.080688 0.494 97.076035 1.269 105.044685 1.205 106.065201 4.055 107.060417 0.76 108.055695 42.648998 108.068405 3.801 108.080795 3.934 109.06353 3.878 109.076073 1.063 110.060211 0.276 116.0494 0.332 118.052788 0.407 120.05584 0.326 121.063698 0.73 121.076088 0.816 122.071434 55.973 122.088066 0.371 122.092079 0.528 123.091827 5.63 124.075798 0.378 132.068832 0.223 133.07634 4.3 134.060547 0.228 134.071426 0.293 135.079346 39.094002 135.103546 0.379 149.095749 0.237 150.102951 20.657 END IONS BEGIN IONS TITLE=CCMSLIB00010137054 PEPMASS=243.16 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=MCE-DRUG NAME=amprolium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1ncc(C[n+]2ccccc2C)c(N)n1 INCHI=InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 INCHIAUX=IPZFPROOBOUEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137054 SCANS=7330 54.034172 0.113 70.065056 1.682 80.049377 0.14 81.044685 2.936 82.065132 0.173 83.060364 0.41 91.054329 0.084 93.057617 0.089 94.065132 43.644001 94.071503 0.701 94.075989 0.636 94.07885 0.389 94.083038 0.174 95.060356 0.466 106.065231 0.264 107.060608 0.102 108.055733 5.492 108.069099 0.127 108.080864 0.327 109.063469 0.324 109.076309 0.154 121.075798 0.106 122.071457 16.872999 122.091805 0.118 123.091896 1.051 133.076202 0.649 135.067398 0.093 135.079391 4.338 150.074371 0.634 150.0802 0.492 150.102875 100.0 150.125183 0.492 150.131317 0.693 150.139435 0.299 150.147339 0.149 150.155472 0.093 243.161987 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010137055 PEPMASS=243.16 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=MCE-DRUG NAME=amprolium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1ncc(C[n+]2ccccc2C)c(N)n1 INCHI=InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 INCHIAUX=IPZFPROOBOUEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137055 SCANS=7331 54.034462 0.069 70.065063 0.265 81.044823 0.447 83.060287 0.083 94.057159 0.104 94.065063 35.285 94.071579 0.663 94.07576 0.411 94.078903 0.33 94.083054 0.147 95.060608 0.071 108.055695 1.112 121.064354 0.077 122.071396 4.056 123.091698 0.209 133.076111 0.158 135.0793 0.736 150.074402 0.629 150.0802 0.577 150.102798 100.0 150.124802 0.485 150.131363 0.695 150.139481 0.294 150.14743 0.132 150.155075 0.095 150.162903 0.066 243.162018 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010137056 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137056 SCANS=7332 41.038677 4.339 43.017979 1.192 43.054344 2.227 44.01318 12.298 51.023006 1.61 53.038631 2.004 55.05426 4.112 56.049541 2.343 57.033443 16.732 58.065163 1.721 63.022972 14.922 65.038605 16.035 67.054192 8.883 69.033325 3.792 69.069832 4.096 70.061462 1.918 70.065041 26.419001 71.049004 77.817001 73.028557 2.846 74.015106 2.503 75.022972 2.799 75.043945 5.191 76.030762 2.873 77.038605 3.406 78.046448 6.389 79.054214 6.852 81.069801 8.675 82.065208 1.664 83.049034 10.54 84.080818 4.536 85.028252 100.0 85.034782 1.585 86.096466 2.137 87.022949 2.018 87.043777 3.315 89.038605 21.18 91.05423 8.929 93.069756 5.309 95.049095 4.163 95.085526 3.532 96.080826 1.639 97.02829 1.995 98.015198 1.238 99.044029 3.419 102.046432 10.523 105.069878 9.691 107.085442 7.602 109.101067 11.871 111.0439 6.414 114.083771 1.537 114.091354 47.919998 115.054291 73.827003 117.069946 3.772 119.085518 4.153 121.10112 7.368 123.116959 2.844 124.112083 13.818 126.046501 2.506 126.127769 34.698002 127.039001 2.376 127.054237 2.082 127.112076 2.774 128.062149 14.534 129.054535 30.072001 129.069916 10.142 130.07782 1.989 131.085632 4.739 133.101166 10.917 135.116562 2.167 141.070007 19.563999 142.077805 19.738001 143.08551 4.632 144.093475 1.517 145.101257 7.366 147.065353 2.331 147.116928 14.136 149.132538 1.882 149.704895 3.044 149.707733 2.285 149.710068 2.783 149.713684 4.167 149.716156 6.265 149.71875 3.694 149.722916 2.741 149.725357 1.627 149.728088 2.818 150.046555 2.293 152.062149 1.297 155.085556 3.534 157.101303 31.521999 159.117035 10.152 161.133087 2.104 163.054504 1.252 165.070129 4.981 167.085861 2.034 168.093628 1.326 169.10141 2.572 171.117126 6.202 173.132904 3.223 173.513367 3.692 173.516312 5.815 173.521652 8.269 173.525452 8.705 173.527802 8.245 173.532272 5.419 181.101456 2.373 182.109253 1.761 183.117371 4.328 185.132599 2.615 195.11731 1.725 197.132812 4.139 211.148758 3.629 223.148407 1.293 224.154984 1.598 225.165649 2.249 253.195465 54.82 271.206085 2.081 868.506653 5.393 END IONS BEGIN IONS TITLE=CCMSLIB00010137057 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137057 SCANS=7333 55.054192 3.482 57.033409 16.732 58.065163 1.721 67.054092 8.883 69.033325 3.792 69.069771 2.815 70.061462 1.918 70.064941 26.419001 71.048981 77.817001 73.028557 2.846 75.043945 5.191 79.054161 6.852 81.069733 8.675 83.049019 10.54 85.028244 100.0 85.034782 1.585 87.043777 3.315 91.054123 6.92 93.069588 5.309 95.048935 4.163 95.085442 3.432 96.080841 1.639 97.02829 1.995 99.044029 3.419 105.069809 9.101 107.085365 7.602 109.101006 11.871 111.0439 6.414 114.083771 1.537 114.091263 17.114 117.069931 2.973 119.085472 4.153 121.101059 7.368 123.116959 2.844 124.112083 13.818 126.127686 30.761999 127.039001 2.376 127.112076 2.774 129.054535 30.072001 129.069626 3.447 131.085648 4.739 133.101151 10.917 135.116562 2.167 142.077591 5.382 143.085419 4.322 145.101227 7.366 147.065353 2.331 147.116943 14.136 149.132538 1.882 157.101288 29.525 159.117081 10.152 161.133087 2.104 171.117172 6.202 173.132935 3.223 173.513367 3.692 173.516312 5.815 173.520782 8.269 173.528 8.245 173.532272 5.419 183.117798 2.378 185.132553 2.615 197.132874 3.279 211.148972 3.003 224.154984 1.598 225.166351 2.249 253.19577 26.466 271.206085 2.081 868.506653 5.393 END IONS BEGIN IONS TITLE=CCMSLIB00010137058 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137058 SCANS=7334 55.054245 6.435 57.03339 22.908001 67.054054 17.204 69.033463 5.545 70.064903 40.025002 71.048965 81.793999 75.043861 6.233 79.054077 13.271 81.069725 16.802 83.048996 14.548 85.028221 100.0 91.054077 13.402 93.069588 10.282 95.048897 8.062 95.085365 6.648 105.069878 17.627001 107.085411 10.557 109.10096 12.015 111.043877 7.262 114.091156 7.853 117.069862 5.758 119.085266 8.043 121.100883 9.386 124.112061 16.341 126.127678 19.871 129.054611 7.435 129.069626 6.675 131.085632 8.873 133.101089 20.336 142.077591 10.425 143.085373 8.371 145.101105 12.377 147.116913 19.832001 157.101166 39.728001 159.117065 14.672 171.117325 8.64 173.513367 7.15 173.528564 12.956 173.532272 10.495 197.132858 6.175 253.195465 7.477 END IONS BEGIN IONS TITLE=CCMSLIB00010137059 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137059 SCANS=7335 173.516312 70.528 173.526825 100.0 868.506653 65.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010137060 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137060 SCANS=7336 55.054142 3.482 57.033421 16.732 58.065163 1.721 67.054184 4.252 69.033218 3.792 69.069771 2.815 70.061462 1.918 70.064964 26.419001 71.048988 77.817001 73.028557 2.846 75.043999 5.191 79.054375 2.637 81.069748 8.281 83.049034 10.54 85.028252 100.0 85.034782 1.585 87.043777 3.315 91.05423 2.85 93.069588 3.218 95.049004 2.656 95.085541 2.446 96.080841 1.639 97.02829 1.995 99.044029 3.419 105.069633 3.393 107.085327 7.602 109.101036 11.871 111.043907 6.414 114.083771 1.537 114.091286 17.114 117.070045 1.829 119.085762 2.932 121.101173 7.368 123.116959 2.844 124.112106 13.818 126.127693 30.761999 127.039001 2.376 127.112076 2.774 129.05452 30.072001 131.085648 4.739 133.101212 10.917 135.116562 2.167 143.085464 4.252 145.101334 7.366 147.065353 2.331 147.116959 14.136 149.132538 1.882 157.101379 29.525 159.117081 10.152 161.133087 2.104 171.117065 6.202 173.132935 3.223 173.520782 8.269 173.528793 7.31 183.117798 2.378 185.132553 2.615 197.132904 3.279 211.148972 3.003 224.154984 1.598 225.166351 2.249 253.195816 26.466 271.206085 2.081 END IONS BEGIN IONS TITLE=CCMSLIB00010137061 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137061 SCANS=7337 55.054245 6.435 57.03339 22.908001 67.054054 17.204 69.033463 5.545 70.064903 40.025002 71.048958 81.793999 75.043861 6.233 79.054077 13.271 81.069702 16.802 83.048943 14.548 85.028198 100.0 91.054077 13.402 93.069588 10.282 95.048897 8.062 95.085365 6.648 105.069748 17.627001 107.085411 10.557 109.10096 12.015 111.043877 7.262 114.091156 7.853 117.069862 5.758 119.085266 8.043 121.100883 9.386 124.112076 16.341 126.12764 19.871 129.054611 7.435 129.069626 6.675 131.085632 8.873 133.10112 20.336 142.077591 10.425 143.085373 8.371 145.101105 12.377 147.116928 19.832001 157.101151 39.728001 159.117065 14.672 171.117325 8.64 173.528564 12.956 197.132858 6.175 253.195465 7.477 END IONS BEGIN IONS TITLE=CCMSLIB00010137063 PEPMASS=868.505 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=MCE-DRUG NAME=Solamargine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C INCHI=InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 INCHIAUX=MBWUSSKCCUMJHO-ZGXDEBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137063 SCANS=7339 55.054142 3.482 57.033413 16.732 58.065163 1.721 67.054184 4.252 69.033218 3.792 69.069771 2.815 70.061462 1.918 70.064987 26.419001 71.048996 77.817001 73.028557 2.846 75.043999 5.191 79.054375 2.637 81.069748 8.281 83.049034 10.54 85.028267 100.0 85.034782 1.585 87.043777 3.315 91.05423 2.85 93.069588 3.218 95.049004 2.656 95.085541 2.446 96.080841 1.639 97.02829 1.995 99.044029 3.419 105.069633 3.393 107.085327 7.602 109.101097 11.871 111.043907 6.414 114.083771 1.537 114.091263 17.114 117.070045 1.829 119.085762 2.932 121.101196 7.368 123.116959 2.844 124.11216 13.818 126.127678 30.761999 127.039001 2.376 127.112076 2.774 129.054535 30.072001 131.085648 4.739 133.101212 10.917 135.116562 2.167 143.085464 4.252 145.101334 7.366 147.065353 2.331 147.116989 14.136 149.132538 1.882 157.101364 29.525 159.117081 10.152 161.133087 2.104 171.117065 6.202 173.132935 3.223 173.528793 7.31 183.117798 2.378 185.132553 2.615 197.132904 3.279 211.148972 3.003 224.154984 1.598 225.166351 2.249 253.195862 26.466 271.206085 2.081 END IONS BEGIN IONS TITLE=CCMSLIB00010137064 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137064 SCANS=7340 41.786194 0.696 41.788429 0.816 42.033848 1.817 43.029102 0.361 51.022888 0.643 52.018147 0.316 52.030758 0.892 53.038536 0.311 54.033779 3.506 60.027622 0.205 64.018082 0.17 66.033699 1.888 67.028969 0.423 67.041534 0.368 68.049355 1.789 69.044579 0.199 70.06485 5.872 75.022758 0.583 76.018028 0.263 77.013206 0.407 78.033691 4.412 79.028938 0.626 79.041527 3.159 79.05407 0.225 80.049332 1.158 81.044647 0.342 81.057144 0.174 82.052361 0.475 83.060181 0.373 84.080437 1.549 90.033691 0.233 92.036751 0.398 93.044563 1.769 94.052444 0.43 94.064919 0.63 95.048889 0.402 95.060257 1.765 96.044273 0.407 97.052094 0.5 102.033661 0.714 103.028908 0.288 104.024078 0.296 104.036942 0.214 104.049316 0.539 105.044594 4.856 106.039879 0.452 106.052391 1.996 107.047646 0.384 107.060219 0.348 108.055496 1.269 109.063309 0.819 110.059868 0.773 114.033752 0.35 116.036697 0.193 117.044601 0.373 118.039841 1.233 118.052444 0.349 119.047676 0.565 119.060242 1.04 120.044235 0.256 120.055481 6.266 120.068054 0.182 121.03952 0.377 121.050735 0.463 121.063293 2.3 121.07576 0.343 122.058449 0.233 122.071152 0.282 129.04454 3.203 130.03981 1.028 130.05246 0.306 131.047699 0.462 131.060196 1.034 132.042709 0.191 132.05545 0.619 133.050629 0.194 133.063278 0.884 134.071106 0.508 135.066315 0.398 135.078949 0.439 141.044601 0.198 142.039902 0.576 142.05246 0.284 143.047699 0.443 143.060196 0.267 144.055466 2.286 145.05072 2.559 145.063278 0.419 146.034729 0.199 146.058517 0.475 146.071121 1.806 147.06633 0.748 147.079041 0.368 148.061707 0.168 148.074142 0.327 149.698654 0.196 149.705399 0.419 149.710968 0.703 149.713058 0.34 149.715515 1.22 149.718353 0.746 149.722824 0.489 149.730377 0.323 153.053009 0.445 154.03978 1.44 155.047607 0.406 155.060165 0.353 156.04277 1.047 156.055359 7.755 157.050644 0.933 157.063232 1.038 158.058456 1.708 158.071045 2.911 159.055084 0.235 159.066299 1.619 159.078873 0.526 160.050293 0.195 160.074081 1.78 160.086761 0.331 161.081894 0.362 162.077148 0.184 163.085068 1.566 164.093369 0.456 167.047714 0.266 168.043076 0.249 168.055542 0.693 169.050766 0.866 169.06337 0.277 169.075836 0.208 170.058609 0.294 170.071121 1.214 171.066422 11.905 171.078888 0.244 172.061584 0.255 172.074234 1.753 172.086731 0.363 173.069458 0.26 173.082092 6.279 173.52092 0.544 173.523712 0.597 173.525696 0.379 173.526779 0.54 174.077347 0.735 174.090057 0.383 180.042648 0.199 180.05542 0.184 181.050751 3.171 182.058548 1.481 182.071152 0.3 183.05397 0.244 183.066422 11.568 184.061615 1.12 184.074234 10.141 184.086563 0.262 185.069489 0.186 185.082062 7.016 186.077255 2.719 186.089874 1.429 186.973755 0.256 187.084808 0.611 187.097702 1.682 188.093063 0.648 192.042801 0.592 194.058456 0.26 195.066345 1.224 196.061539 1.404 196.073959 0.339 196.086548 0.369 197.069443 2.464 197.081955 3.081 198.077194 26.469 198.089676 2.007 199.061249 1.074 199.085037 1.358 199.097702 2.171 200.092728 2.063 201.100693 0.367 207.053665 0.17 208.061584 1.431 208.074356 0.253 209.069489 1.827 209.08194 0.67 210.077301 1.5 211.085144 0.614 211.097549 0.551 212.092941 5.097 212.105438 0.237 213.088287 0.524 213.100708 0.648 213.113251 0.541 214.108551 1.694 215.103439 0.367 220.0616 0.225 221.069656 0.329 222.077286 2.326 222.089783 0.252 223.072418 0.346 223.085068 0.297 223.097672 1.512 224.080429 3.425 224.092957 1.15 224.105606 0.428 225.088181 4.235 225.100739 0.359 226.095947 0.854 226.108505 0.84 227.103867 1.421 227.116501 0.387 228.012894 0.189 228.111755 25.584 228.124512 0.707 234.076981 0.247 236.092941 0.3 237.088196 1.033 238.095978 1.079 238.108627 0.577 238.993271 0.451 239.103821 11.672 240.09317 0.312 240.097046 0.631 240.100143 0.427 240.111664 100.0 240.123947 3.052 241.119507 20.007999 241.131302 0.318 242.115021 0.222 242.127106 1.206 243.122543 0.478 247.981659 0.202 249.99736 0.305 250.108688 0.286 251.10376 1.065 252.012833 1.184 252.111923 1.237 253.119858 2.406 254.12735 4.127 255.135345 0.824 264.000977 0.39 265.119476 1.103 266.003448 0.191 266.127167 1.54 267.13501 20.044001 268.13028 0.849 268.142548 2.634 269.139954 0.877 279.024139 1.145 282.146545 0.748 289.008362 0.505 293.040039 0.467 296.162048 1.023 297.16983 7.008 305.015106 0.51 306.022675 0.452 307.030396 2.092 319.030182 1.126 320.050964 0.598 347.061096 13.101 376.08783 40.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010137065 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137065 SCANS=7341 41.786194 1.599 41.788429 1.875 70.06485 13.489 84.080437 3.558 120.055252 1.417 149.710541 1.615 160.073593 0.992 163.085098 1.808 164.093369 1.048 172.07431 0.971 173.082047 1.518 173.520569 1.25 173.524521 0.963 173.527893 1.24 174.077347 1.688 183.066452 1.011 184.074081 3.65 185.082123 2.337 187.083817 0.912 188.093292 1.029 197.082382 1.26 198.077072 6.092 199.099106 1.053 200.092438 2.649 209.06987 1.567 212.092728 2.237 214.108521 2.118 215.103439 0.842 225.08812 2.054 226.108444 1.713 227.103851 1.874 228.111862 22.912001 238.993683 1.036 239.103912 11.484 240.111877 100.0 241.11969 18.225 242.126801 1.929 243.122543 1.099 252.012833 2.72 252.112808 1.264 253.119904 5.527 254.12735 9.48 255.135345 1.893 264.000977 0.896 265.119629 1.693 266.127167 2.478 267.135193 17.509001 268.14212 3.254 269.139954 2.014 279.024139 2.63 282.146545 1.719 289.008362 1.16 293.040039 1.074 296.162048 2.351 297.16983 16.098 305.015106 1.171 306.022675 1.038 307.030396 4.806 319.030182 2.586 320.050964 1.373 347.06131 30.093 376.08783 93.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010137066 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137066 SCANS=7342 70.064751 31.537001 84.08033 8.318 120.055252 3.313 160.073593 2.32 163.085098 4.227 164.093369 2.449 172.07431 2.27 173.082047 3.55 173.524521 2.253 174.077347 3.946 183.066452 2.363 184.074081 8.534 185.082123 5.464 187.083817 2.131 188.093292 2.407 197.082382 2.945 198.077072 14.242 199.099106 2.463 200.092438 6.193 209.06987 3.664 212.092728 5.229 214.108521 4.953 225.08812 4.802 226.108444 4.005 227.103851 4.382 228.111649 33.132999 238.993683 2.422 239.103928 26.849001 240.111862 100.0 241.119568 42.610001 242.12645 4.342 252.012833 6.358 252.112808 2.955 253.119827 12.923 254.12738 8.782 255.135117 4.425 265.11969 3.957 267.135132 30.801001 268.141693 5.18 279.023926 6.15 282.145935 2.329 289.008362 2.712 293.04071 2.453 296.16272 3.005 305.014526 2.244 306.022675 2.426 320.051331 2.324 347.061432 8.434 END IONS BEGIN IONS TITLE=CCMSLIB00010137067 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137067 SCANS=7343 41.786194 1.712 41.788429 2.007 70.06485 1.577 149.710541 1.729 173.520676 1.236 228.111832 3.081 240.111755 16.976999 241.119522 1.052 254.12738 2.525 266.127014 1.388 267.135162 1.32 296.161713 1.037 297.16983 17.235001 307.03009 3.948 319.029602 1.536 347.061218 15.243 376.08783 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137068 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137068 SCANS=7344 70.064949 13.453 84.080673 1.639 173.520462 1.25 173.527893 1.24 215.103439 0.842 228.112 22.912001 239.103851 2.77 240.111893 100.0 241.119843 17.333 242.127136 1.929 243.122543 1.099 253.120132 1.851 254.127335 9.48 255.135757 1.065 264.000977 0.896 265.119568 1.518 266.127228 2.478 267.135223 17.509001 268.142395 3.254 269.139954 2.014 279.024628 1.099 282.146881 1.719 293.039368 1.074 296.161835 2.351 297.170044 1.678 305.015594 1.171 307.030609 4.806 319.030518 2.586 320.05072 1.373 347.06134 30.093 376.088074 1.11 END IONS BEGIN IONS TITLE=CCMSLIB00010137069 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137069 SCANS=7345 70.064743 31.537001 84.08033 8.318 120.055252 3.313 160.073593 2.32 163.085098 4.227 164.093369 2.449 172.07431 2.27 173.082047 3.55 174.077347 3.946 183.066452 2.363 184.074081 8.534 185.082123 5.464 187.083817 2.131 188.093292 2.407 197.082382 2.945 198.076965 14.242 199.099106 2.463 200.092438 6.193 209.06987 3.664 212.092728 5.229 214.108521 4.953 225.08812 4.802 226.108444 4.005 227.103851 4.382 228.111664 33.132999 238.993683 2.422 239.103928 26.849001 240.111832 100.0 241.119583 42.610001 242.12645 4.342 252.012833 6.358 252.112808 2.955 253.119537 12.923 254.12738 8.782 255.135117 4.425 265.11969 3.957 267.135101 30.801001 268.141693 5.18 279.023926 6.15 282.145935 2.329 289.008362 2.712 293.04071 2.453 296.16272 3.005 305.014526 2.244 306.022675 2.426 320.051331 2.324 347.061432 8.434 END IONS BEGIN IONS TITLE=CCMSLIB00010137070 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137070 SCANS=7346 41.786194 1.712 41.788429 2.007 70.06485 1.577 173.520676 1.236 228.111832 3.081 240.111511 16.976999 241.119522 1.052 254.12738 2.525 266.127014 1.388 267.135162 1.32 296.161713 1.037 297.169739 17.235001 307.03009 3.948 319.029602 1.536 347.061066 15.243 376.087708 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137071 PEPMASS=376.088 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=MCE-DRUG NAME=891494-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1 INCHIAUX=GMIZZEXBPRLVIV-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137071 SCANS=7347 70.064995 13.453 84.080673 1.639 173.527893 1.24 215.103439 0.842 228.112015 22.912001 239.103851 2.77 240.111923 100.0 241.119888 17.333 242.127136 1.929 243.122543 1.099 253.120132 1.851 254.127426 9.48 255.135757 1.065 264.000977 0.896 265.119568 1.518 266.127228 2.478 267.135284 17.509001 268.142395 3.254 269.139954 2.014 279.024628 1.099 282.146881 1.719 293.039368 1.074 296.161835 2.351 297.170044 1.678 305.015594 1.171 307.030609 4.806 319.030518 2.586 320.05072 1.373 347.06131 30.093 376.088074 1.11 END IONS BEGIN IONS TITLE=CCMSLIB00010137072 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137072 SCANS=7348 40.26775 0.415 42.033817 0.975 56.049419 0.732 63.022743 0.562 65.038414 0.66 80.049278 1.889 81.033249 0.577 90.033615 2.703 91.041443 1.739 92.049309 0.853 93.057098 2.663 94.06488 0.539 105.057068 1.108 106.028412 0.544 106.064926 2.514 107.060127 0.898 107.072769 1.055 108.08065 0.54 110.059845 3.598 118.052246 1.167 118.064941 1.486 119.036346 1.889 119.060242 3.366 119.072784 1.533 120.044167 0.896 120.080696 1.562 121.052025 1.692 132.067917 1.058 133.039413 0.99 133.075806 18.478001 134.059998 0.528 134.079117 0.559 134.083633 3.996 135.091446 0.551 136.039047 0.523 136.075607 7.076 137.078873 0.575 138.994415 1.67 145.039413 5.105 146.034592 1.153 146.047256 8.616 147.091492 2.322 149.001404 0.87 149.015137 19.302999 149.709824 1.037 149.712036 0.598 149.71376 1.613 149.716278 2.826 149.718796 1.243 149.720947 0.499 149.726028 0.794 150.018433 1.897 159.055176 0.576 160.062927 0.993 161.062897 0.603 161.07074 100.0 162.067886 0.475 162.074112 7.56 167.073074 0.388 168.080505 0.557 173.51712 1.052 173.521027 0.627 173.523438 1.737 173.526443 1.37 173.533493 0.938 176.118149 4.537 181.075974 0.917 182.08371 0.645 183.091431 0.637 185.107132 3.862 195.091339 0.415 202.097275 1.463 203.105194 22.239 204.108566 2.087 205.004974 39.127998 205.076141 0.541 206.008408 3.501 209.107224 0.485 210.102371 3.386 211.110245 12.239 212.113632 0.986 212.118149 0.633 226.13382 61.844002 227.137115 4.345 250.097214 0.4 252.113113 2.081 267.160248 3.481 268.16806 50.060001 269.171448 3.738 295.155212 51.275002 296.158356 7.391 315.908386 1.328 324.065308 0.828 339.08905 33.891998 340.092346 6.249 380.115509 0.902 381.123505 21.493 382.12674 4.932 473.173096 17.518999 473.743164 2.569 474.175873 5.692 END IONS BEGIN IONS TITLE=CCMSLIB00010137073 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137073 SCANS=7349 119.06057 5.104 120.080978 2.229 136.075775 6.959 147.09166 4.42 149.001404 2.284 149.015244 50.692001 150.018478 4.981 161.070877 100.0 162.074173 6.485 173.51712 2.764 173.527374 3.597 173.533493 2.463 176.118378 9.738 203.105225 23.268 204.10878 2.127 205.005051 47.581001 206.008606 3.803 211.111145 2.222 226.134003 96.309998 227.137146 11.411 267.160583 3.353 268.16806 52.289001 269.171448 9.742 295.155243 80.155998 296.158173 14.905 315.908386 3.488 339.089203 68.434998 340.092407 15.545 380.115295 2.369 381.123444 56.444 382.126678 12.951 473.173096 46.007999 473.743164 6.747 474.175873 14.947 END IONS BEGIN IONS TITLE=CCMSLIB00010137074 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137074 SCANS=7350 119.06057 5.104 120.080978 2.229 136.075775 6.959 147.091751 4.42 149.001404 2.284 149.015244 50.692001 150.018478 4.981 161.070892 100.0 162.074173 6.485 173.51712 2.764 176.118362 9.738 203.105347 9.339 205.005081 47.581001 206.008606 3.803 211.111145 2.222 226.134018 96.309998 227.137146 11.411 267.160614 2.168 268.168152 9.424 315.908386 3.488 339.08905 68.434998 340.092224 15.545 END IONS BEGIN IONS TITLE=CCMSLIB00010137075 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137075 SCANS=7351 147.091507 3.648 161.070724 6.989 173.533493 3.072 176.118408 3.748 203.105133 29.028 204.10878 2.654 205.004959 19.899 226.133743 4.135 267.160583 4.183 268.168121 65.234001 269.171448 12.154 295.155304 100.0 296.158173 18.594999 339.089386 52.187 340.092743 9.789 380.115295 2.956 381.123596 70.417999 382.12674 16.157 473.173706 10.945 473.742584 8.002 END IONS BEGIN IONS TITLE=CCMSLIB00010137076 PEPMASS=473.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DMAT (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br INCHI=InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15) INCHIAUX=SLPJGDQJLTYWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137076 SCANS=7352 173.527374 7.048 203.105591 4.417 268.167847 32.209 269.171448 6.04 295.155182 100.0 296.158203 22.594999 339.090271 5.98 381.12323 68.553001 382.126587 16.184 473.172974 90.150002 473.743744 13.22 474.175873 29.288 END IONS BEGIN IONS TITLE=CCMSLIB00010137082 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137082 SCANS=7358 41.02599 0.336 41.038593 1.038 42.033836 2.158 43.017845 0.402 44.049492 0.437 50.01506 1.206 51.022903 1.769 52.018162 0.378 53.002151 1.435 53.038548 0.377 54.03376 13.69 55.017784 0.274 55.04163 0.798 55.054173 0.574 56.049393 7.568 57.057198 0.344 58.065029 0.675 59.029057 1.127 59.048996 0.449 63.022808 1.615 65.03846 10.077 67.041512 2.415 68.049324 1.931 69.013351 4.343 69.044579 1.038 70.064964 16.518 71.029015 0.533 72.08065 0.369 72.288872 0.272 74.014931 34.155998 75.022781 56.276001 75.025253 0.491 76.030647 0.573 77.038429 0.932 78.046234 0.57 80.049316 1.6 81.044563 2.324 81.057137 2.795 82.064941 22.9 83.060211 0.496 84.080597 9.274 85.044632 0.512 86.059906 0.295 86.09623 0.3 87.022758 0.369 89.038406 2.274 91.054047 2.434 93.033333 2.871 93.069756 0.292 94.064964 0.378 95.029022 8.576 95.048988 1.284 96.080635 0.764 97.075798 2.399 98.014969 0.474 100.075554 2.07 102.046249 1.302 103.054054 2.855 105.069687 0.941 106.064957 0.776 109.075836 20.872 110.059929 0.349 110.083649 0.416 111.043869 1.388 111.091469 0.365 112.075485 2.379 113.039543 41.001999 113.041649 0.396 114.091202 7.815 115.054054 7.316 116.061813 0.47 117.057129 1.255 117.06971 1.138 118.041145 0.983 118.065018 0.853 119.048866 0.578 119.072739 0.553 120.080635 0.503 122.014923 0.394 123.023865 62.498001 123.02623 0.877 123.029152 0.515 123.035103 26.579 123.037361 0.294 126.046211 1.267 127.054024 0.982 128.06189 2.873 129.033264 0.902 129.057007 0.418 129.069717 0.715 129.102188 0.383 130.041138 9.239 130.064926 2.21 131.048981 6.496 131.072708 0.61 132.080627 2.84 133.052048 0.446 133.064651 0.918 134.05986 1.056 134.096298 1.801 135.067703 0.446 139.086411 1.96 141.069656 0.3 141.102112 0.533 142.065063 0.47 143.072784 1.811 144.044312 0.468 144.056808 2.511 144.080612 1.546 145.051895 0.282 145.064575 3.002 145.088501 0.388 146.05986 7.702 146.096237 0.346 147.04393 0.919 147.055038 0.531 147.067764 0.61 148.0755 2.094 149.702652 0.431 149.710052 0.666 149.713516 0.577 149.715942 1.801 149.71814 0.395 149.72345 0.563 149.730331 0.347 154.06488 1.268 155.04863 0.436 155.060104 0.367 155.072754 0.679 156.080536 2.312 157.052048 0.73 157.064606 3.528 157.088394 1.552 158.059799 12.87 158.072357 1.408 158.096222 0.392 159.067657 1.488 159.080261 0.293 160.075562 1.687 161.05954 1.319 161.083405 0.658 162.031036 0.261 162.054779 0.77 162.091156 4.796 165.054581 0.411 167.07309 0.282 168.080597 0.879 169.05217 0.33 169.075836 0.45 169.088455 0.588 170.059952 2.908 170.096268 1.818 171.067719 0.326 171.091339 0.352 172.075577 16.075001 173.07077 0.527 173.083542 0.568 173.51767 0.722 173.521622 0.856 173.524536 1.134 173.526779 0.549 173.531403 0.743 174.054962 3.6 174.091324 5.107 175.049988 0.276 176.070465 0.763 182.059906 0.328 183.067795 1.218 183.091614 0.956 184.075577 2.161 184.099426 1.415 185.083359 1.257 185.107254 0.342 186.091202 0.648 186.11496 0.689 187.086395 1.327 188.070587 0.961 188.106918 2.674 189.078613 0.379 190.086105 3.241 196.075623 1.188 197.070816 0.483 197.083328 1.961 197.107086 1.585 198.078568 0.994 198.091095 2.152 199.086319 0.358 199.099014 0.47 201.102066 3.183 202.086151 4.158 202.109909 9.122 203.117676 0.488 204.101654 0.455 211.086533 0.574 211.122849 1.164 212.094284 1.563 212.13118 0.37 213.102158 0.472 213.138458 1.121 215.081512 0.301 215.117935 0.704 216.102036 0.541 216.125824 0.346 217.133453 1.056 225.10199 0.322 226.110001 3.726 229.097198 1.55 230.10495 6.965 230.141327 2.798 231.112686 0.291 231.149048 1.207 232.120605 2.464 239.117752 0.388 240.12561 8.382 241.133347 62.722 241.147598 0.382 242.128586 0.395 242.141281 0.308 243.112854 0.372 245.128281 0.713 258.135986 2.554 259.143829 0.882 260.115295 6.426 261.159454 44.881001 270.159943 0.481 271.143951 38.931 289.135529 0.729 289.139343 0.493 289.154572 100.0 289.16983 0.367 289.173462 0.575 289.178864 0.285 346.17572 19.202999 410.188202 1.404 485.219543 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010137083 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137083 SCANS=7359 56.049232 7.085 70.064796 25.190001 82.06469 8.98 84.080391 12.984 97.07547 5.726 109.075722 16.65 114.091049 9.058 123.023697 75.595001 123.034134 5.323 162.090973 3.537 170.060257 3.636 172.075836 6.43 173.51767 4.48 173.525284 6.487 173.531403 4.612 174.05513 9.393 174.0914 5.291 190.086029 4.88 201.101822 3.664 202.086487 5.105 202.109787 9.194 226.110626 3.61 229.097519 3.618 230.105194 13.498 240.125763 9.198 241.133408 26.228001 258.135406 3.842 261.159729 8.873 271.144104 42.070999 289.154816 100.0 346.176239 46.030998 410.188202 8.715 485.219543 3.675 END IONS BEGIN IONS TITLE=CCMSLIB00010137084 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137084 SCANS=7360 56.049232 9.373 70.064796 33.321999 82.06469 11.879 84.080391 17.176001 97.07547 7.574 109.075722 22.025 114.091118 11.983 123.023727 100.0 123.034134 7.042 162.090973 4.678 170.060257 4.81 172.075836 8.506 173.51767 5.927 173.531921 6.1 174.05513 12.425 174.0914 7.0 190.086029 6.455 201.101822 4.846 202.086487 6.753 202.109787 12.162 226.110626 4.776 229.097519 4.785 230.10495 17.856001 240.125763 12.168 241.133438 29.354 258.135406 5.083 261.159851 11.738 289.155029 6.872 END IONS BEGIN IONS TITLE=CCMSLIB00010137085 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137085 SCANS=7361 114.090927 4.936 123.02356 15.504 173.524475 5.931 173.530823 4.159 230.106049 3.732 241.133377 26.228001 261.159393 3.693 271.143982 42.070999 289.154755 100.0 346.176636 18.695999 410.189056 7.801 END IONS BEGIN IONS TITLE=CCMSLIB00010137086 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137086 SCANS=7362 173.526031 14.093 271.144287 56.091999 289.154907 74.411003 346.176056 100.0 410.187439 18.933001 485.219543 7.984 END IONS BEGIN IONS TITLE=CCMSLIB00010137087 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137087 SCANS=7363 70.064781 29.594 109.075523 26.444 123.023674 100.0 173.51767 25.979 241.132721 26.194 END IONS BEGIN IONS TITLE=CCMSLIB00010137088 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137088 SCANS=7364 173.530823 14.762 241.13324 22.655001 271.144043 36.030998 289.154999 100.0 346.17691 25.924 END IONS BEGIN IONS TITLE=CCMSLIB00010137089 PEPMASS=485.219 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=MCE-DRUG NAME=1373215-15-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1 INCHIAUX=NDEBZCZEAVMSQF-GOTSBHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137089 SCANS=7365 173.52626 23.945 271.144073 47.251999 289.154877 46.445 346.175873 100.0 410.188019 14.675 END IONS BEGIN IONS TITLE=CCMSLIB00010137090 PEPMASS=523.249 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=MCE-DRUG NAME=Giredestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO INCHI=InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 INCHIAUX=GQCXHIKRWBIQMD-AKJBCIBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137090 SCANS=7366 41.026066 0.668 41.038673 2.327 42.033909 1.782 44.049564 7.382 47.029228 2.204 53.038654 0.999 56.049519 44.082001 57.057358 1.051 58.065182 1.852 61.044827 2.093 62.040123 0.819 65.019798 0.892 68.0495 5.897 70.065033 18.055 73.044807 1.485 75.024086 1.602 77.019768 0.438 80.049446 0.509 88.055679 20.370001 89.039795 0.873 90.071198 14.947 93.034615 0.875 95.030312 6.25 98.060005 0.972 100.055817 0.518 104.086716 3.181 106.046295 2.996 115.054337 2.153 116.086845 13.155 117.057312 3.154 118.066238 7.253 120.059532 0.725 120.061958 37.784 122.041183 1.27 124.056931 5.175 125.019798 0.8 130.065186 4.457 136.056946 1.847 138.072449 100.0 139.054398 0.881 140.030533 2.322 142.046234 7.157 142.065308 8.077 143.073074 4.47 144.080521 1.924 148.055847 1.345 149.715561 5.021 149.718414 0.824 153.038574 3.105 154.06517 0.895 156.068268 0.828 156.080765 1.396 158.096603 8.386 166.046463 1.43 166.065216 0.855 167.073135 14.054 168.062134 13.61 168.080963 13.752 169.076309 9.522 170.084244 0.982 170.096558 2.663 173.514572 1.322 173.519226 2.222 173.521896 1.607 173.523544 2.68 173.526505 2.653 173.532684 1.689 182.084137 0.922 183.091965 1.677 195.091751 0.623 235.079987 3.668 236.087006 1.473 245.126236 8.721 249.083206 5.001 250.091599 0.756 257.107513 2.345 263.099243 2.352 269.089081 2.863 269.109711 1.526 274.09082 1.503 277.113892 6.721 279.13089 23.047001 283.104401 0.783 286.09021 0.619 287.098663 1.342 289.113983 6.623 297.120514 16.57 309.120117 1.852 366.17749 1.347 386.184204 33.674999 523.248718 2.226 END IONS BEGIN IONS TITLE=CCMSLIB00010137091 PEPMASS=523.249 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=MCE-DRUG NAME=Giredestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO INCHI=InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 INCHIAUX=GQCXHIKRWBIQMD-AKJBCIBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137091 SCANS=7367 44.049465 2.262 56.049389 6.789 70.064941 26.797001 88.055565 12.196 90.071075 22.184 104.086647 4.721 116.086746 19.524 118.066139 4.497 120.06189 24.153999 124.056953 2.581 138.072281 100.0 140.030533 3.446 142.046234 10.622 142.065308 11.987 144.080307 2.855 148.055847 1.995 153.038574 4.608 158.096634 5.221 166.046463 2.122 168.062134 20.198999 168.08078 7.407 169.076874 2.088 173.514572 1.961 173.518753 3.298 173.526474 3.938 173.532684 2.507 235.080002 5.444 236.087006 2.186 245.126236 12.943 249.083206 7.422 257.107544 3.481 263.099243 3.491 269.089203 4.249 269.109711 2.265 274.09082 2.231 277.113983 9.975 279.130859 34.205002 289.114044 9.829 297.120697 24.591999 309.120117 2.749 366.177734 1.999 386.184326 49.979 523.248718 3.304 END IONS BEGIN IONS TITLE=CCMSLIB00010137092 PEPMASS=523.249 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=MCE-DRUG NAME=Giredestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO INCHI=InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 INCHIAUX=GQCXHIKRWBIQMD-AKJBCIBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137092 SCANS=7368 44.049465 2.606 56.049389 7.823 70.064972 30.881001 88.055565 14.054 90.07122 20.799 104.086746 5.44 116.08699 9.07 118.066139 5.182 120.06189 27.836 124.056953 2.974 138.072571 100.0 140.030533 3.971 142.046234 12.241 142.065308 13.814 148.055847 2.3 153.038574 5.31 158.096634 6.017 166.046463 2.446 168.062241 23.278 168.08078 8.536 169.076874 2.406 173.518753 3.801 235.080002 6.274 236.087006 2.52 249.083206 8.553 257.108215 4.011 263.099243 4.023 269.109711 2.61 274.09082 2.571 277.114441 5.375 279.131561 15.323 289.115143 3.793 297.120972 28.34 END IONS BEGIN IONS TITLE=CCMSLIB00010137093 PEPMASS=523.249 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=MCE-DRUG NAME=Giredestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO INCHI=InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 INCHIAUX=GQCXHIKRWBIQMD-AKJBCIBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137093 SCANS=7369 70.064842 7.884 90.071007 22.184 104.086525 3.87 116.08667 19.524 120.061836 1.959 138.072159 100.0 144.080307 2.855 168.061737 5.452 173.514572 1.961 173.532684 2.507 245.126297 12.943 257.107239 3.432 269.089203 4.249 277.113953 9.975 279.130707 34.205002 289.114166 9.829 297.119995 9.651 309.120117 2.749 366.178467 1.999 386.18454 25.551001 END IONS BEGIN IONS TITLE=CCMSLIB00010137094 PEPMASS=523.249 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=MCE-DRUG NAME=Giredestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO INCHI=InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 INCHIAUX=GQCXHIKRWBIQMD-AKJBCIBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137094 SCANS=7370 90.070923 9.376 116.086632 5.826 138.072067 100.0 173.526474 5.917 245.126083 6.813 257.106873 3.059 277.113678 9.429 279.130585 25.806 289.112366 4.338 366.176971 2.802 386.184204 75.098999 523.248718 4.964 END IONS BEGIN IONS TITLE=CCMSLIB00010137107 PEPMASS=785.505 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=MCE-DRUG NAME=Ginsenoside Rg3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 INCHIAUX=RWXIFXNRCLMQCD-JBVRGBGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137107 SCANS=7383 41.038651 4.038 43.01791 7.909 53.038628 9.665 55.017899 7.478 55.05431 4.505 57.033527 6.606 61.028435 14.255 67.054138 25.823999 69.033379 24.011 69.069778 19.283001 79.054169 13.168 81.033569 7.66 81.069717 39.714001 85.02832 95.413002 91.054146 11.753 93.069862 20.454 95.085426 44.202 97.02832 28.871 99.080688 8.379 105.069862 33.138 107.08551 29.988001 109.028305 10.255 109.10112 38.862999 119.085594 30.341999 121.101067 20.021999 123.116753 27.855 127.03891 37.342999 127.11145 12.782 133.101166 19.863001 135.116821 19.475 145.049561 100.0 145.101288 5.153 147.116867 26.187 149.132599 20.577999 149.713287 4.377 149.715317 31.232 149.717697 12.354 149.72261 7.84 161.132614 14.614 163.06015 49.52 163.148605 9.406 173.520889 6.891 173.523407 24.606001 189.164169 27.618 191.179565 28.771 203.179794 38.293999 205.195145 8.55 207.174957 13.473 217.195572 41.221001 285.25769 8.317 325.11441 23.872 407.369232 46.859001 425.379761 21.503 END IONS BEGIN IONS TITLE=CCMSLIB00010137108 PEPMASS=785.505 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=MCE-DRUG NAME=Ginsenoside Rg3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 INCHIAUX=RWXIFXNRCLMQCD-JBVRGBGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137108 SCANS=7384 67.054085 25.823999 69.033325 24.011 69.069717 19.283001 79.054115 13.168 81.03363 7.66 81.069717 39.714001 85.028252 95.413002 91.054047 11.753 93.069817 20.454 95.085373 44.202 97.028252 28.871 99.080688 8.379 105.069832 33.138 107.085487 29.988001 109.028206 10.255 109.101089 38.862999 119.085594 30.341999 121.101006 20.021999 123.116753 27.855 127.038902 37.342999 127.11145 12.782 133.10112 19.863001 135.116791 19.475 145.049561 100.0 147.116867 26.187 149.132599 20.577999 149.717682 10.557 149.72261 7.84 161.132568 14.614 163.06015 49.52 163.148605 9.406 173.524414 24.606001 189.164169 27.618 191.179565 28.771 203.17984 38.293999 205.195145 8.55 207.174957 13.473 217.195679 41.221001 285.25769 8.317 325.11441 23.872 407.369232 46.859001 425.379761 21.503 END IONS BEGIN IONS TITLE=CCMSLIB00010137109 PEPMASS=785.505 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=MCE-DRUG NAME=Ginsenoside Rg3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 INCHIAUX=RWXIFXNRCLMQCD-JBVRGBGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137109 SCANS=7385 85.028267 77.445 95.085365 12.697 97.028305 16.802 99.080688 8.379 109.101097 23.573 121.100914 7.869 123.116776 27.855 127.038834 37.342999 127.111359 11.999 145.049591 100.0 147.116791 21.237 149.132751 20.577999 149.72261 7.84 161.13266 8.993 163.060181 34.493 163.148605 9.406 189.164139 27.618 191.179672 28.771 203.179977 38.293999 205.195145 8.55 207.174973 13.031 217.195892 41.221001 285.25769 8.317 407.369354 29.152 425.379791 10.481 END IONS BEGIN IONS TITLE=CCMSLIB00010137110 PEPMASS=785.505 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=MCE-DRUG NAME=Ginsenoside Rg3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 INCHIAUX=RWXIFXNRCLMQCD-JBVRGBGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137110 SCANS=7386 67.054085 27.065001 69.033325 25.166 69.069717 20.209999 79.054115 13.801 81.03363 8.028 81.069717 41.623001 85.028252 100.0 91.054047 12.318 93.069817 21.437 95.085373 46.327 97.028191 30.257999 105.069832 34.730999 107.085487 31.43 109.028206 10.748 109.10112 40.731998 119.085594 31.801001 121.101036 20.983999 123.116821 18.57 127.038887 12.871 133.10112 20.818001 135.116791 20.410999 147.116928 27.445999 149.717682 11.065 161.132507 15.317 173.523697 25.789 189.164108 14.784 END IONS BEGIN IONS TITLE=CCMSLIB00010137111 PEPMASS=785.505 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=MCE-DRUG NAME=Ginsenoside Rg3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 INCHIAUX=RWXIFXNRCLMQCD-JBVRGBGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137111 SCANS=7387 85.028236 56.647999 95.085411 9.392 97.028343 12.489 109.101013 22.878 123.116669 26.146999 127.038994 30.92 127.111542 14.385 145.04953 100.0 147.116867 22.381001 149.132355 14.021 163.060135 55.729 173.525681 15.481 189.16423 26.992001 191.179398 21.541 203.179657 31.801001 207.174942 15.162 217.195419 39.608002 325.11441 26.865999 407.369141 52.734001 425.379761 24.198999 END IONS BEGIN IONS TITLE=CCMSLIB00010137112 PEPMASS=269.124 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=MCE-DRUG NAME=pentostatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O INCHI=InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 INCHIAUX=FPVKHBSQESCIEP-JQCXWYLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137112 SCANS=7388 40.01828 0.305 41.026115 0.084 41.038589 0.558 42.033939 0.924 43.017853 0.503 43.029171 0.104 43.054234 0.679 45.033489 1.481 52.018253 1.106 53.002251 0.069 53.026085 0.277 53.038548 0.355 54.033901 28.319 54.035923 0.143 55.01791 1.617 55.029167 0.267 56.049576 0.208 56.964752 0.122 57.033463 0.333 57.044804 0.239 62.018318 0.154 64.018211 21.007 64.020866 0.108 65.013458 0.064 65.025978 0.063 66.03389 0.941 67.029121 3.204 67.041702 0.29 68.036957 0.087 69.033417 1.3 69.044785 1.3 71.049065 0.826 73.028328 1.207 76.018204 0.188 79.029121 0.455 80.036957 0.42 80.049553 0.117 81.033401 0.383 81.039497 0.061 81.04203 0.225 81.044769 58.495998 81.046944 1.112 81.049446 0.163 81.053246 0.194 82.028786 1.454 82.052696 0.059 84.044556 0.067 84.055702 0.223 91.029137 4.757 93.0448 2.833 94.04007 1.574 94.052582 0.077 95.024078 0.167 96.055664 0.859 99.044052 1.775 99.055336 0.063 105.044838 0.07 106.040085 1.066 107.047897 1.775 107.06044 0.136 108.05027 0.129 108.051964 0.322 108.055702 34.695 108.059464 0.444 108.062706 0.38 108.068932 0.243 108.072662 0.183 109.039726 0.175 110.034973 0.091 111.055412 0.199 112.05069 0.425 117.032112 0.077 117.054665 3.224 118.038002 0.135 118.040047 26.004 118.042366 0.333 118.045166 0.243 118.049255 0.056 119.060303 0.126 124.050758 0.071 126.066254 0.197 134.05899 0.073 134.071594 0.282 135.054626 0.077 135.057419 0.06 135.060562 0.557 135.064041 0.959 135.066635 100.0 135.069061 0.572 135.072037 0.771 135.075745 0.742 135.079605 0.09 135.085464 0.506 135.090866 0.427 135.098068 0.2 136.044678 0.207 136.048035 0.368 136.050705 20.996 136.05307 0.288 136.055664 0.196 136.058563 0.083 138.054855 0.054 146.071564 0.234 146.946182 0.124 149.714783 0.125 149.716904 0.101 153.047668 0.459 153.06778 0.129 153.069855 0.324 153.07724 69.859001 153.084549 0.33 153.088577 0.066 153.106537 0.406 153.115479 0.19 161.082245 0.188 251.114319 0.718 269.125183 4.76 END IONS BEGIN IONS TITLE=CCMSLIB00010137113 PEPMASS=269.124 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=MCE-DRUG NAME=pentostatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O INCHI=InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 INCHIAUX=FPVKHBSQESCIEP-JQCXWYLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137113 SCANS=7389 41.038525 0.799 43.017796 0.72 43.054184 0.972 45.033432 2.12 53.03846 0.508 54.033787 0.745 56.964752 0.174 57.03339 0.477 62.018318 0.22 64.01812 0.43 67.028915 0.266 69.03334 1.862 71.049004 1.183 73.028267 1.728 81.033325 0.548 81.044594 15.717 81.049858 0.234 81.053246 0.278 91.028992 0.27 93.044609 1.7 94.039894 0.385 96.055557 1.114 99.044044 2.541 107.060402 0.195 108.055588 32.164001 108.063133 0.544 108.068932 0.348 108.072662 0.262 112.050812 0.23 117.054665 4.615 118.039986 4.241 119.060303 0.18 126.065948 0.238 134.071655 0.404 135.06662 92.016998 135.07608 1.062 135.085464 0.725 135.090866 0.611 135.098068 0.286 136.050659 11.795 146.071564 0.335 146.946182 0.177 153.047668 0.657 153.077255 100.0 153.106537 0.581 153.115479 0.272 161.082245 0.269 251.114319 1.027 269.125183 6.814 END IONS BEGIN IONS TITLE=CCMSLIB00010137114 PEPMASS=269.124 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=MCE-DRUG NAME=pentostatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O INCHI=InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 INCHIAUX=FPVKHBSQESCIEP-JQCXWYLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137114 SCANS=7390 41.038525 0.868 43.017788 0.783 43.054184 1.056 45.033432 2.304 53.03846 0.552 54.033787 0.81 56.964752 0.19 57.033333 0.518 62.018219 0.239 64.01812 0.468 67.028915 0.289 69.033348 2.023 71.049004 1.285 73.028275 1.878 81.033272 0.596 81.044594 17.080999 81.049858 0.254 81.053246 0.302 91.028992 0.293 93.044609 1.848 94.039894 0.418 96.055542 1.211 99.044014 1.226 107.060402 0.212 108.05558 34.953999 108.063133 0.591 108.068932 0.378 108.072662 0.285 112.050812 0.25 117.054497 0.496 118.039986 4.609 119.060303 0.196 126.065948 0.258 134.071655 0.439 135.066589 100.0 135.076065 1.154 135.085464 0.788 135.090668 0.664 135.098068 0.311 136.050659 12.818 146.071594 0.271 153.077301 5.937 END IONS BEGIN IONS TITLE=CCMSLIB00010137115 PEPMASS=269.124 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=MCE-DRUG NAME=pentostatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O INCHI=InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 INCHIAUX=FPVKHBSQESCIEP-JQCXWYLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137115 SCANS=7391 43.017811 0.359 45.033432 0.493 57.033539 0.192 62.018421 0.219 69.033302 0.547 71.049004 0.72 73.028252 0.762 81.033401 0.362 81.044662 0.764 96.055634 0.26 99.044014 2.572 108.055641 4.735 117.054649 4.671 135.066635 75.929001 135.076096 1.014 135.09111 0.471 136.050705 0.461 146.071533 0.339 146.946182 0.179 153.04776 0.584 153.077316 100.0 153.106644 0.57 153.115479 0.275 161.082245 0.273 251.115051 0.492 269.125977 1.672 END IONS BEGIN IONS TITLE=CCMSLIB00010137116 PEPMASS=269.124 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=MCE-DRUG NAME=pentostatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O INCHI=InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 INCHIAUX=FPVKHBSQESCIEP-JQCXWYLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137116 SCANS=7392 99.044205 0.778 108.055763 0.657 117.054718 2.816 135.06665 25.976999 153.047577 0.657 153.077194 100.0 153.106445 0.581 251.113983 1.027 269.125 6.814 END IONS BEGIN IONS TITLE=CCMSLIB00010137117 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137117 SCANS=7393 41.03867 0.429 42.033916 0.387 43.017925 0.113 43.041733 0.197 44.013172 0.121 44.049564 1.269 50.015179 0.188 51.022999 5.166 53.038639 0.639 55.017887 0.325 56.049541 0.102 62.015106 0.161 63.022957 1.044 65.038589 13.566 65.040619 0.105 66.04644 0.167 68.049492 0.2 72.044373 0.172 74.015121 0.083 75.022934 3.708 76.0308 0.068 77.038589 7.671 77.04113 0.089 78.03392 0.06 78.046387 0.094 79.054222 1.171 80.049484 0.144 81.069885 0.339 83.029152 0.57 89.038597 0.634 90.046448 0.473 91.048866 0.081 91.050873 0.148 91.05423 42.376999 91.057022 0.494 91.059875 0.087 93.057335 0.193 93.069847 1.312 94.041321 0.611 94.065117 0.105 95.029152 0.174 95.049156 7.625 96.037056 0.071 100.039284 0.108 101.038597 1.251 102.046425 0.435 103.050171 0.093 103.054245 16.646 103.05825 0.152 105.044762 1.288 105.057304 0.088 105.069855 0.103 106.06514 0.154 107.049164 6.679 107.05146 0.075 108.080795 0.133 109.044838 2.995 109.064819 0.763 111.04406 0.124 111.060509 0.297 113.039734 0.565 115.054291 0.472 116.049522 0.081 117.057343 1.315 117.069931 0.743 118.065147 7.683 118.067825 0.074 119.049164 10.277 119.07299 0.224 120.05703 1.152 120.075661 0.126 120.080788 31.087 120.082916 0.404 120.085861 0.278 120.089912 0.406 120.096268 0.214 120.100662 0.191 121.044838 3.33 121.06485 3.883 122.060089 0.989 123.035362 0.352 126.046455 0.267 127.054314 0.257 129.044769 1.706 130.065216 0.094 132.080887 0.096 133.052307 1.415 133.064835 0.086 134.06015 1.298 135.067917 0.107 135.080612 0.126 136.051025 0.226 136.055786 0.061 136.059326 0.06 136.062119 0.16 136.068848 0.239 136.075714 100.0 136.078262 0.657 136.080765 0.859 136.083694 0.261 136.086105 0.963 136.094193 0.503 136.099792 0.452 136.107056 0.163 137.063751 0.087 138.071411 18.379 138.07634 0.123 138.081985 0.201 144.080811 0.123 145.06488 1.819 146.060135 0.456 146.096344 0.466 147.044159 0.615 147.067902 0.408 148.075516 0.179 149.710342 0.252 149.714401 0.423 149.717575 0.296 149.71991 0.252 149.723129 0.097 155.060455 0.328 160.075867 0.34 162.091492 8.745 164.070786 1.633 164.086853 0.138 165.102478 5.734 173.515488 0.166 173.518204 0.225 173.5215 0.186 173.524155 0.323 173.526764 0.28 173.529617 0.22 190.086533 0.153 207.113174 20.052999 207.122406 0.092 207.124588 0.145 209.108795 0.377 235.052231 0.242 235.108215 32.764999 235.163116 0.22 237.103821 0.633 238.122757 0.268 283.144562 0.249 285.140411 5.205 309.1604 0.348 311.14035 0.276 313.135193 1.738 330.161621 1.665 337.154663 0.373 355.144714 0.441 382.174774 0.24 384.171875 0.25 400.167053 4.177 519.239868 0.499 547.233826 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010137118 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137118 SCANS=7394 65.038483 0.258 91.054024 7.193 93.069458 0.391 103.054138 1.661 107.049164 0.506 118.064964 3.514 119.049026 5.164 120.08075 39.283001 120.090149 0.764 120.096268 0.404 120.100662 0.36 121.064743 0.258 136.051025 0.425 136.062119 0.301 136.075653 100.0 136.085999 1.813 136.094376 0.947 136.099792 0.851 136.107056 0.308 138.071396 26.483999 138.081985 0.379 146.096344 0.878 147.044083 0.536 148.075256 0.259 149.710815 0.476 162.091476 4.045 164.070663 1.121 164.086853 0.259 165.102478 10.801 173.515488 0.313 173.518204 0.425 173.523865 0.608 173.527237 0.528 173.529617 0.414 207.113205 32.144001 209.108795 0.709 235.052231 0.456 235.108215 61.721001 235.163116 0.415 237.103821 1.192 238.122757 0.506 283.144562 0.468 285.140411 9.805 309.1604 0.656 311.14035 0.52 313.135193 3.273 330.161621 3.136 337.154663 0.702 355.144714 0.83 382.174774 0.451 384.171875 0.471 400.167053 7.868 519.239868 0.939 547.233826 0.258 END IONS BEGIN IONS TITLE=CCMSLIB00010137119 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137119 SCANS=7395 120.080673 11.418 136.075531 20.153 165.102173 37.632999 173.529617 16.542999 207.113373 15.254 235.108582 100.0 285.142242 9.915 330.162048 30.862 400.168732 60.224998 519.242065 11.709 END IONS BEGIN IONS TITLE=CCMSLIB00010137120 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137120 SCANS=7396 65.038483 0.258 91.054024 7.193 93.069458 0.391 103.054138 1.661 107.049164 0.506 118.064964 3.514 119.049026 5.164 120.08065 39.283001 120.090149 0.764 120.096268 0.404 120.100662 0.36 121.064743 0.258 136.051025 0.425 136.062119 0.301 136.075592 100.0 136.085999 1.813 136.094376 0.947 136.099792 0.851 136.107056 0.308 138.071289 26.483999 138.081985 0.379 146.096344 0.878 147.044083 0.536 148.075256 0.259 162.091476 4.045 164.070663 1.121 164.086853 0.259 165.102234 0.899 173.518204 0.425 173.523972 0.556 207.113266 13.142 209.108994 0.571 235.108612 0.524 238.122757 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010137121 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137121 SCANS=7397 120.080933 29.51 136.075958 27.129 138.071564 25.290001 165.10257 17.5 173.523758 0.986 207.113205 52.080002 209.108627 1.149 235.052231 0.738 235.108246 100.0 235.163116 0.672 237.103821 1.931 283.144562 0.759 285.140442 15.886 309.1604 1.063 311.14035 0.843 313.135437 3.009 330.160858 0.696 337.155029 1.137 355.144867 0.841 400.166687 2.755 END IONS BEGIN IONS TITLE=CCMSLIB00010137122 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137122 SCANS=7398 120.080872 12.091 136.075867 17.169001 138.071472 12.12 149.710815 1.295 165.102417 24.114 173.515488 0.852 173.527237 1.439 207.113113 17.221001 235.108109 100.0 285.140259 11.997 313.135071 8.917 330.161591 8.543 337.154083 1.219 355.144623 2.261 382.174774 1.229 384.171875 1.282 400.166809 21.433001 519.239197 2.559 547.233826 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010137123 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137123 SCANS=7399 65.038483 0.258 91.054016 7.193 93.069458 0.391 103.054077 1.661 107.049164 0.506 118.064949 3.514 119.049004 5.164 120.080635 39.283001 120.089912 0.764 120.096268 0.404 120.100662 0.36 121.064743 0.258 136.051025 0.425 136.062119 0.301 136.075577 100.0 136.085999 1.813 136.094376 0.947 136.099792 0.851 136.107056 0.308 138.071274 26.483999 138.081985 0.379 146.096344 0.878 147.044083 0.536 148.075256 0.259 162.091492 4.045 164.070663 1.121 164.086853 0.259 165.102234 0.899 173.523972 0.556 207.113266 13.142 209.108994 0.571 235.108612 0.524 238.122757 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010137124 PEPMASS=564.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Frakefamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1 INCHIAUX=GTPHQORJKFJIRB-JTQLPTLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137124 SCANS=7400 120.08078 11.89 136.075729 16.427 138.071396 10.899 165.10228 24.021 173.515488 1.626 207.113022 17.830999 235.108093 100.0 285.140228 12.45 313.135193 10.669 330.161621 8.247 337.153198 1.449 355.144104 2.348 384.171692 1.898 400.166748 21.115 519.241028 2.043 END IONS BEGIN IONS TITLE=CCMSLIB00010137125 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137125 SCANS=7401 41.038673 1.91 50.01519 0.551 51.022991 4.371 62.015125 0.554 63.022949 4.588 65.038589 42.925999 65.040619 0.331 77.038612 0.58 79.054214 0.531 89.038567 0.206 91.050903 0.417 91.054199 100.0 91.056847 1.103 91.060204 0.716 91.067169 0.382 95.049156 0.63 103.054245 0.354 105.069862 2.586 120.044258 0.308 133.039642 0.351 147.055649 0.286 149.714493 0.539 149.718018 0.256 173.523682 0.363 194.096802 0.603 205.061005 0.797 209.107071 0.414 224.094589 1.405 225.102341 0.455 237.102631 6.489 255.112991 2.229 265.097321 1.513 283.108215 8.574 END IONS BEGIN IONS TITLE=CCMSLIB00010137126 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137126 SCANS=7402 65.03849 3.557 91.054085 100.0 91.060394 1.429 91.067169 0.762 105.069794 2.206 120.044258 0.614 133.039642 0.7 147.055649 0.57 173.52356 0.605 194.096802 1.203 205.061005 1.591 209.107071 0.827 224.094589 2.803 225.102341 0.908 237.102646 12.946 255.112991 4.448 265.097321 3.018 283.108215 17.107 END IONS BEGIN IONS TITLE=CCMSLIB00010137127 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137127 SCANS=7403 91.054047 100.0 105.06974 5.332 194.097122 1.333 205.061096 3.845 209.106842 1.382 224.094543 6.776 225.102341 2.195 237.102493 31.296 255.112976 10.752 265.097168 7.295 283.108185 41.353001 END IONS BEGIN IONS TITLE=CCMSLIB00010137128 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137128 SCANS=7404 65.03849 3.557 91.054115 100.0 91.060295 1.429 105.069923 0.6 133.039642 0.7 147.055649 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010137129 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137129 SCANS=7405 91.05407 100.0 91.060539 1.189 91.067169 0.968 105.069817 2.554 120.044258 0.781 173.52356 0.769 194.096649 1.529 205.060898 1.49 209.107224 1.051 224.094696 1.468 237.102921 9.59 255.113052 1.079 265.098175 0.721 283.108582 2.652 END IONS BEGIN IONS TITLE=CCMSLIB00010137130 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010137130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137130 SCANS=7406 40.018246 0.254 41.026112 0.347 41.038673 0.321 42.033894 1.21 43.029167 1.041 43.041763 0.531 44.013206 0.222 45.044811 0.386 51.022987 0.483 53.038624 13.178 54.021347 0.194 54.033886 1.427 55.017929 0.872 55.029171 0.239 56.036968 0.355 56.049503 3.169 57.033524 0.162 57.044773 6.743 58.028786 3.168 61.010563 0.799 62.018379 0.974 65.013435 0.213 65.038582 56.004002 65.041222 0.271 66.021355 0.213 66.033852 0.867 66.046356 0.188 67.005318 0.42 67.029083 11.713 68.013115 4.942 68.036873 0.195 68.049393 0.786 69.008377 0.641 69.044769 0.247 70.028748 0.266 70.052589 0.483 72.04438 3.696 74.930801 1.53 76.927872 5.293 79.021225 1.349 80.036942 0.267 80.049469 30.257999 80.051605 0.559 81.044685 2.653 82.028755 12.322 82.030922 0.159 83.024033 0.219 83.047867 0.254 84.03186 1.594 84.055672 0.483 85.039673 0.232 85.063492 0.354 86.023643 3.636 89.070908 2.049 91.041634 0.325 92.02433 0.555 92.049469 56.929001 92.052368 0.76 92.055573 0.59 92.059891 0.493 93.057289 1.226 94.040001 0.195 95.024071 0.205 95.047806 0.221 95.060394 0.188 96.055511 0.198 98.034927 1.065 98.047516 2.608 98.071297 0.228 99.018974 0.158 99.055283 3.87 108.044403 35.299999 108.048256 0.359 108.051712 0.445 109.039749 0.259 110.034851 0.837 110.060036 8.435 111.018944 3.782 111.04274 0.453 111.055428 0.169 112.050652 0.569 113.03463 0.263 113.058418 3.719 113.070839 0.604 117.04483 0.185 118.052567 3.486 120.055656 0.565 124.014122 0.186 124.050568 5.586 125.034615 0.27 125.058426 1.585 126.066216 1.069 127.050209 11.063 139.037674 0.231 139.050278 0.702 140.045593 0.45 141.053345 12.657 144.055695 2.044 145.063553 6.117 146.071304 0.652 147.079147 0.625 149.713852 0.39 149.715622 0.732 149.722107 0.259 154.061218 5.693 154.942001 1.505 155.069092 3.561 156.011581 42.535 156.06279 0.221 156.067001 0.236 156.069168 0.498 156.076874 100.0 156.084381 0.782 158.071396 0.202 159.079147 0.405 170.056152 0.185 170.95578 0.711 171.06665 0.201 172.050735 3.267 172.074509 1.611 172.952682 2.853 173.058609 23.32 173.063049 0.155 173.067459 0.207 173.082397 1.308 173.520996 0.475 173.522614 0.313 173.524994 0.5 173.530182 0.319 174.090256 0.295 186.066437 0.186 190.963425 0.722 191.954819 0.833 201.077454 0.654 209.964981 1.101 218.023438 6.406 229.072449 0.706 230.080353 3.537 232.955978 1.62 245.088821 0.17 245.103622 23.246 250.965668 0.465 311.081238 37.653 END IONS BEGIN IONS TITLE=CCMSLIB00010137131 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010137131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137131 SCANS=7407 42.033802 1.153 56.049362 1.702 57.044651 1.595 61.010563 1.818 62.018379 2.217 65.038452 25.924 67.028946 3.17 68.049347 1.789 72.044228 1.749 74.930748 3.482 76.927742 8.533 79.021225 3.071 80.049332 5.416 81.044418 1.288 82.028603 2.223 84.031883 0.924 86.02343 1.252 89.070831 2.344 92.049423 83.903999 92.055573 1.342 92.059891 1.121 93.057274 2.791 99.055183 4.245 108.04438 80.098 108.051712 1.013 110.034676 1.21 110.059998 19.198 111.018761 0.96 113.070572 0.904 120.055649 1.287 124.050522 2.993 125.058388 3.607 126.066193 2.433 127.050255 5.335 140.045624 1.025 141.053314 9.557 145.06427 0.79 154.061279 12.956 154.942001 3.426 155.069092 8.105 156.011597 96.804001 156.076965 100.0 170.95578 1.619 172.050583 1.071 172.952682 6.493 173.058792 12.609 173.520462 1.081 173.530182 0.725 190.963425 1.644 191.954819 1.896 209.964981 2.505 218.02359 14.021 230.080765 3.258 232.955978 3.688 245.103851 21.629999 250.965668 1.058 311.081238 85.694 END IONS BEGIN IONS TITLE=CCMSLIB00010137132 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010137132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137132 SCANS=7408 42.033802 1.375 56.049362 2.029 57.044651 1.902 61.010563 2.167 62.018318 2.643 65.038445 30.896999 67.028946 3.778 68.049232 2.132 72.044228 2.085 74.930748 4.15 76.927742 10.169 79.021126 3.428 80.049332 6.455 81.044418 1.535 82.028603 2.649 84.031883 1.101 86.02343 1.492 89.070831 2.794 92.049362 100.0 92.055573 1.6 92.059891 1.336 93.057129 3.327 99.055183 5.06 108.044304 95.464996 108.051712 1.207 110.034676 1.443 110.059982 22.881001 111.018761 1.144 113.070572 1.078 120.055649 1.534 124.050522 3.567 125.058388 4.299 126.066193 2.899 127.050201 6.359 140.045624 1.221 141.053314 11.391 145.06427 0.942 154.061264 15.442 154.941788 1.584 155.068451 1.305 156.01152 5.977 156.076874 58.577 172.050583 1.276 172.952621 2.357 173.058731 15.028 173.520462 1.289 230.081528 1.347 END IONS BEGIN IONS TITLE=CCMSLIB00010137133 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010137133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137133 SCANS=7409 62.018475 1.39 65.038719 0.85 68.049629 0.731 79.021301 2.989 92.049606 24.375999 93.057549 1.486 108.044533 36.910999 110.06015 2.339 127.05043 1.68 154.061371 2.828 154.942047 3.426 155.069168 8.105 156.011642 96.804001 156.077042 100.0 170.955856 1.619 172.952774 6.493 173.059189 2.056 173.530182 0.725 190.96405 1.001 191.954834 1.31 209.965179 1.17 218.023666 14.021 230.080505 3.258 245.103958 21.629999 311.081604 18.718 END IONS BEGIN IONS TITLE=CCMSLIB00010137134 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010137134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137134 SCANS=7410 79.02124 3.583 92.049599 5.151 108.044426 8.303 154.942078 2.475 155.069122 2.91 156.01152 65.365997 156.076874 55.563999 170.955673 1.24 172.952576 4.487 190.963043 1.918 191.954819 2.213 209.96489 2.924 218.023499 12.201 232.955978 4.304 245.103683 16.076 250.965668 1.235 311.081146 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137135 PEPMASS=450.16 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=MCE-DRUG NAME=Mevidalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 INCHIAUX=XHCSBQBBGNQINS-DOTOQJQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137135 SCANS=7411 41.038681 2.065 42.033916 1.828 43.017937 0.685 43.054317 0.936 44.013176 1.306 44.049568 0.938 51.022991 0.916 55.054218 1.315 56.049568 0.386 57.069832 0.877 58.028824 0.499 58.065128 2.758 60.044392 28.778 63.022957 1.048 69.069832 6.831 72.044373 0.59 72.08078 0.396 72.983955 3.644 76.030769 0.438 77.038536 0.783 78.046387 2.675 79.054276 0.362 88.030769 0.551 88.075752 0.723 89.038597 10.648 91.054214 4.765 95.049141 2.608 96.983986 1.485 98.015045 0.399 98.999634 3.088 102.046394 4.834 103.054214 1.429 105.044762 0.363 105.06987 2.579 115.054268 4.288 116.062096 2.158 117.069855 11.327 119.085541 3.757 122.999649 8.368 124.007492 3.655 125.015343 2.163 126.04644 0.955 127.054222 1.709 128.062073 20.381001 129.06987 23.952 130.065201 2.007 130.077728 1.137 131.073105 3.608 131.085541 14.242 132.080933 0.521 132.960754 1.064 133.052277 0.384 133.101379 0.291 139.054291 0.35 140.026321 0.768 141.057297 0.399 141.069946 7.035 142.065201 1.964 142.077774 3.031 143.07309 5.368 143.085587 30.056999 144.080811 2.464 144.093414 0.968 145.064896 1.712 145.101273 10.44 147.080505 0.965 149.713226 0.268 149.715988 1.419 149.717834 0.535 149.719055 0.651 150.046432 1.436 151.054367 0.351 152.062134 6.028 153.021561 0.412 153.069916 5.448 154.077744 5.142 155.060455 0.904 155.085556 23.563999 156.080902 4.292 156.093475 1.115 157.088608 9.449 157.101364 12.313 158.072769 0.383 158.096588 2.741 158.109192 0.433 158.976349 100.0 158.988495 1.448 159.104172 1.817 159.116989 5.861 160.112228 5.088 160.992203 0.566 161.096207 1.323 163.054489 0.376 164.062119 0.703 165.070068 5.03 166.077896 1.266 167.085709 11.104 168.093628 1.803 169.065125 0.483 169.101395 10.208 170.096512 1.403 170.109329 1.211 171.104233 1.17 171.117096 3.591 172.112274 25.077999 172.124832 3.026 173.09639 2.752 173.132797 0.457 173.521332 0.296 173.523331 1.153 173.526077 0.761 173.53009 0.761 178.123093 1.829 181.101425 3.154 182.109268 5.65 183.117096 5.823 184.112244 0.551 185.120026 0.93 185.132782 10.763 186.127991 1.222 187.148438 10.606 190.122864 5.533 196.124908 1.658 198.127945 0.294 199.13591 0.394 199.148468 7.156 200.143631 0.535 203.998123 38.674 211.148499 35.816002 214.159805 0.626 216.175278 3.835 226.159561 0.453 228.175156 37.549999 229.159058 2.064 246.009644 0.597 246.18576 80.807999 264.19635 2.469 358.075958 2.073 376.085968 1.065 414.139557 5.217 432.150055 20.959 450.159973 2.434 END IONS BEGIN IONS TITLE=CCMSLIB00010137136 PEPMASS=450.16 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=MCE-DRUG NAME=Mevidalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 INCHIAUX=XHCSBQBBGNQINS-DOTOQJQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137136 SCANS=7412 44.049568 0.644 55.05407 1.315 57.069771 0.877 58.065083 2.758 60.044243 9.232 69.069717 5.187 91.054054 2.302 105.06974 1.228 115.054176 2.203 117.069725 9.838 119.085495 3.757 128.061935 6.512 129.069794 23.952 131.073242 1.956 131.08548 14.242 141.069901 7.035 142.077744 2.652 143.073303 3.732 143.085541 30.056999 144.080612 2.464 145.064987 1.084 145.101273 10.44 147.080505 0.965 149.719864 0.651 153.069717 2.446 154.077591 2.667 155.085526 23.563999 156.093475 1.115 157.088242 7.756 157.10144 12.313 158.096634 1.891 158.976303 100.0 158.988495 1.448 159.103851 1.153 159.116989 5.159 160.112228 5.088 161.096161 1.323 167.085571 2.198 168.093842 0.912 169.101425 10.208 170.096222 1.403 170.10968 1.211 171.103668 1.039 171.117249 3.591 172.112305 19.18 173.096451 2.752 173.524231 0.938 173.53009 0.761 178.123093 1.829 181.101379 0.816 182.109253 3.125 183.117203 4.167 185.132843 10.763 186.127991 0.99 187.148499 10.606 190.122849 5.533 199.148544 7.156 203.998199 21.245001 211.148651 20.747 214.159897 0.626 216.175323 3.835 228.175354 30.209999 229.159134 2.064 246.009644 0.597 246.185776 80.807999 264.19635 2.469 358.075958 2.073 376.085968 1.065 414.139557 5.217 432.150055 20.959 450.159973 2.434 END IONS BEGIN IONS TITLE=CCMSLIB00010137137 PEPMASS=450.16 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=MCE-DRUG NAME=Mevidalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 INCHIAUX=XHCSBQBBGNQINS-DOTOQJQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137137 SCANS=7413 58.065121 2.037 129.069885 1.864 143.085663 1.6 145.101501 3.309 149.719864 1.323 155.085617 2.728 157.101486 6.715 158.976608 4.942 169.101532 4.637 171.117081 3.736 172.112564 5.079 173.096527 2.128 183.116898 2.08 185.132889 7.711 187.148575 12.147 190.122925 3.112 199.148575 7.076 203.998184 32.148998 211.148605 30.969999 216.175552 2.129 228.175323 29.653 229.158768 4.198 246.185806 100.0 264.19635 5.02 358.076202 1.947 376.08606 2.166 414.139526 10.61 432.150177 42.622002 450.159973 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010137138 PEPMASS=450.16 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=MCE-DRUG NAME=Mevidalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 INCHIAUX=XHCSBQBBGNQINS-DOTOQJQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137138 SCANS=7414 44.049568 0.644 55.05407 1.315 57.069771 0.877 58.064957 2.758 60.044209 9.232 69.069649 5.187 91.054054 2.302 105.06974 1.228 115.054176 2.203 117.069702 9.838 119.085358 3.757 128.061935 6.512 129.069733 23.952 131.073242 1.956 131.085434 14.242 141.069824 7.035 142.077744 2.652 143.073303 3.732 143.085495 30.056999 144.080612 2.464 145.064987 1.084 145.10112 10.44 147.080505 0.965 153.069717 2.446 154.077591 2.667 155.085449 23.563999 156.093475 1.115 157.088318 7.756 157.101364 12.313 158.096466 1.891 158.976257 100.0 158.988495 1.448 159.103851 1.153 159.116959 5.159 160.112106 5.088 161.096283 1.323 167.085571 2.198 168.093842 0.912 169.101288 10.208 170.096222 1.403 170.10968 1.211 171.103668 1.039 171.117371 2.147 172.112137 19.18 173.096329 2.486 173.524231 0.938 178.123077 0.836 181.101379 0.816 182.109314 3.125 183.117096 4.167 185.132721 5.966 186.127991 0.99 187.14827 6.511 190.122665 3.526 199.148895 1.458 203.998016 4.088 211.14856 2.45 214.159897 0.626 216.175491 1.558 228.175293 1.745 246.185898 3.57 END IONS BEGIN IONS TITLE=CCMSLIB00010137139 PEPMASS=450.16 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=MCE-DRUG NAME=Mevidalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 INCHIAUX=XHCSBQBBGNQINS-DOTOQJQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137139 SCANS=7415 58.065224 2.694 60.044552 1.231 69.069962 1.933 117.070206 0.664 119.085953 1.379 129.070114 5.187 131.085953 1.985 141.070221 1.904 143.085739 8.538 145.101517 6.137 155.085739 9.46 157.087204 0.764 157.101517 12.586 158.097275 0.639 158.976547 16.514 159.117142 1.382 160.112457 3.691 161.095993 1.278 169.101578 9.688 171.117249 4.444 172.112488 18.846001 173.096542 3.406 173.53009 0.942 178.123108 2.263 182.10907 1.112 183.117401 4.845 185.132904 13.319 187.148605 13.125 190.122955 6.847 199.148468 8.856 203.998245 26.291 211.148697 25.674 216.175186 4.746 228.175369 37.384998 229.159653 1.823 246.009644 0.739 246.185745 100.0 264.196381 3.0 358.075836 2.565 376.085815 0.923 414.139618 6.379 432.149567 6.219 END IONS BEGIN IONS TITLE=CCMSLIB00010137140 PEPMASS=466.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acalabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 INCHI=InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 INCHIAUX=WDENQIQQYWYTPO-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137140 SCANS=7416 51.800816 1.407 67.017807 56.743 68.049484 1.817 70.064964 100.0 70.069344 2.78 70.071762 1.502 78.033699 1.357 96.044106 7.501 104.049446 2.427 109.076141 0.694 117.044785 0.691 121.039421 1.356 128.049484 1.047 129.057449 1.39 136.075455 32.452999 140.049484 0.817 143.060455 0.824 149.705994 0.974 149.714874 4.637 149.717484 2.969 149.722824 1.491 149.729675 0.945 154.05278 0.756 155.060379 5.108 156.05571 0.995 158.071442 0.78 167.060516 0.83 168.068466 1.285 173.518692 1.945 173.521439 1.223 173.524353 2.803 173.52623 2.177 173.53273 1.888 181.06366 1.755 182.071579 4.736 183.066757 1.041 183.079346 1.844 191.060486 2.68 192.068298 0.931 205.076218 1.05 207.066818 0.738 208.074646 2.114 209.071136 0.858 209.082779 2.249 217.063812 1.466 218.071854 1.432 219.0793 1.68 220.08728 1.217 221.082642 1.243 222.090683 1.366 223.098175 3.6 230.071442 0.855 231.079468 0.979 232.074799 1.085 232.087158 1.409 233.082596 1.417 234.089951 1.541 234.103012 1.375 237.077118 2.024 243.124222 3.526 244.074768 0.871 244.08728 0.775 245.08252 18.360001 246.090454 14.846 247.09787 1.526 248.09317 0.844 248.106094 1.173 249.101089 1.363 249.11412 2.017 257.082123 1.021 258.090393 1.741 259.098022 6.079 260.105957 8.95 261.11377 52.398998 262.121338 0.886 269.082306 2.292 270.090454 1.11 271.098083 3.617 273.113312 1.392 276.124878 1.883 277.09845 1.483 277.132782 31.893999 282.090088 0.778 283.09845 0.87 285.113556 0.833 287.129761 7.606 289.110107 2.483 299.130615 2.139 303.135468 1.671 309.123169 4.245 315.123962 3.908 344.151367 10.487 372.146851 17.684999 466.198761 40.035999 END IONS BEGIN IONS TITLE=CCMSLIB00010137141 PEPMASS=466.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acalabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 INCHI=InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 INCHIAUX=WDENQIQQYWYTPO-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137141 SCANS=7417 51.800816 1.407 67.017593 17.774 70.064819 100.0 70.069344 2.78 70.071762 1.502 78.033699 1.357 96.044106 7.501 121.039421 1.356 136.075378 32.452999 149.713028 1.613 173.518692 1.945 173.53273 1.888 182.071732 4.736 209.082962 2.249 222.090683 1.366 223.098267 3.6 234.08963 1.541 237.077118 2.024 243.124222 3.526 246.091629 3.57 247.097275 1.526 249.114273 2.017 259.097504 2.441 260.106262 4.262 261.113953 25.198 273.113251 1.392 277.09845 1.483 277.133087 31.893999 287.129913 7.606 289.110107 2.483 299.130615 2.139 303.135468 1.671 309.123169 4.245 315.123962 3.908 344.151672 10.487 372.146851 17.684999 466.198761 40.035999 END IONS BEGIN IONS TITLE=CCMSLIB00010137142 PEPMASS=466.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acalabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 INCHI=InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 INCHIAUX=WDENQIQQYWYTPO-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137142 SCANS=7418 67.017677 17.774 70.064934 100.0 70.069565 1.652 70.071762 1.502 78.033699 1.357 96.044205 7.501 121.039421 1.356 136.075638 24.596001 182.071732 4.736 209.082962 2.249 222.090683 1.366 223.098373 3.6 234.08963 1.541 237.077393 1.959 246.091629 3.57 247.097275 1.526 249.114273 2.017 259.097504 2.441 260.106262 4.262 261.114105 25.198 273.113251 1.392 277.09845 1.483 277.133148 31.893999 287.129974 7.606 289.110718 1.557 299.130249 1.981 303.135468 1.671 309.123169 4.245 315.122864 1.41 344.151886 2.76 END IONS BEGIN IONS TITLE=CCMSLIB00010137143 PEPMASS=466.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acalabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 INCHI=InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 INCHIAUX=WDENQIQQYWYTPO-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137143 SCANS=7419 51.800816 3.515 70.064827 18.153999 136.075317 53.298 149.713028 4.03 173.518692 4.858 372.146729 4.263 466.198761 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137144 PEPMASS=466.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acalabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 INCHI=InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 INCHIAUX=WDENQIQQYWYTPO-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137144 SCANS=7420 67.017342 12.502 70.064583 100.0 70.069214 5.567 96.043869 5.991 136.075211 64.992996 173.53273 3.781 223.098068 4.31 237.076859 4.053 243.124222 7.061 261.1138 42.511002 277.132965 43.734001 287.129822 13.859 289.109741 4.974 299.130951 4.283 309.123169 5.971 315.124359 7.827 344.151611 21.002001 372.146851 35.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010137153 PEPMASS=790.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erythromycin propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 INCHIAUX=TYQXKHPOXXXCTP-CSLYCKPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137153 SCANS=7429 41.03867 8.116 42.010136 0.36 42.033905 7.463 43.017925 1.004 43.041771 0.235 44.049549 6.514 45.033562 17.141001 46.065212 0.478 53.038631 0.727 54.03389 0.361 55.041691 0.621 55.054256 6.681 56.049511 3.118 57.020943 0.269 57.033516 44.574001 57.057316 4.541 57.070007 0.226 58.065079 6.395 59.049175 4.033 65.038582 0.375 67.041634 0.492 67.054222 2.095 68.049461 17.849001 69.06987 0.422 70.065117 2.182 71.012741 0.855 71.072952 0.979 72.044373 1.319 72.080734 42.473999 72.083122 0.369 72.085541 0.37 73.052223 0.755 79.054253 0.244 80.049446 0.222 81.057343 0.338 82.065109 6.797 83.036598 0.602 83.048927 5.814 83.07296 4.697 84.020607 2.777 84.08075 3.302 85.028297 1.064 86.06002 1.036 87.044044 4.223 87.067879 0.427 88.075668 2.385 94.065109 0.314 95.049049 2.181 96.08078 1.05 97.064804 1.76 97.088608 1.813 98.060059 0.446 98.092583 0.405 98.096405 88.827003 98.099358 1.147 98.101372 0.38 98.104271 0.498 99.044022 45.117001 99.047241 0.571 99.051888 0.358 99.104301 0.371 100.075668 0.893 101.047142 0.579 110.060059 0.346 110.09642 0.247 111.067871 0.396 112.112083 8.849 113.059723 2.612 114.091415 0.748 116.07061 12.163 116.104668 0.241 116.10685 26.148001 127.075233 1.454 128.10704 0.212 140.106964 12.234 143.070343 1.183 149.708527 0.491 149.714005 0.535 149.716522 0.885 156.101791 0.534 158.11763 34.865002 169.086044 4.596 171.101776 0.356 172.097092 2.06 173.512436 0.444 173.523102 1.463 173.526718 0.486 173.530136 1.15 214.144058 100.0 214.191574 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010137154 PEPMASS=790.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erythromycin propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 INCHIAUX=TYQXKHPOXXXCTP-CSLYCKPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137154 SCANS=7430 55.054108 0.72 56.049454 0.559 57.033386 4.496 57.057186 1.068 58.064945 5.92 68.049278 1.229 70.065002 0.456 72.080574 12.904 72.085541 0.37 82.065048 0.505 83.048897 5.814 83.073112 0.548 84.020836 0.397 84.080612 1.518 85.028008 0.399 87.043785 0.559 88.075516 1.069 95.048897 2.181 97.06472 0.497 98.09623 42.889999 98.104271 0.498 99.043907 22.055 99.051888 0.358 100.075531 0.667 112.111916 0.776 113.059608 0.95 116.070473 7.307 116.106773 26.148001 127.075211 1.454 140.106873 12.234 149.708527 0.491 156.101547 0.534 158.117554 24.115 169.086029 4.596 172.097107 2.06 173.512436 0.444 173.530136 1.15 214.144058 100.0 214.191574 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010137155 PEPMASS=790.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erythromycin propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 INCHIAUX=TYQXKHPOXXXCTP-CSLYCKPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137155 SCANS=7431 55.054108 2.595 56.049454 2.017 57.03336 16.212 57.057186 3.851 58.064919 4.418 68.049278 4.43 70.065002 1.643 72.080582 46.529999 72.085541 1.335 82.065048 1.822 83.048904 9.567 83.073112 1.976 84.020836 1.43 84.080612 5.474 85.028008 1.438 87.043785 2.016 88.075516 3.856 95.048943 2.261 97.06498 1.304 98.09626 100.0 99.043907 79.525002 99.051888 1.292 100.075531 2.406 112.111916 2.797 113.059631 3.425 116.070488 26.349001 116.106911 13.119 140.106857 5.091 158.11763 22.08 173.512436 1.6 173.531067 3.967 END IONS BEGIN IONS TITLE=CCMSLIB00010137156 PEPMASS=790.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erythromycin propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 INCHIAUX=TYQXKHPOXXXCTP-CSLYCKPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137156 SCANS=7432 57.033493 1.599 58.064976 8.567 72.080574 8.559 83.048943 8.414 95.048882 3.157 97.064537 0.719 98.096237 62.073002 98.104271 0.721 99.043884 2.951 113.05957 0.834 116.070427 3.467 116.10685 37.842999 127.075302 2.105 140.106934 17.705999 156.101547 0.773 158.117569 34.902 169.086105 6.651 172.097107 2.981 173.529648 1.568 214.144196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137157 PEPMASS=790.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erythromycin propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 INCHIAUX=TYQXKHPOXXXCTP-CSLYCKPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137157 SCANS=7433 58.064873 1.869 72.080475 1.643 83.048767 2.316 95.048889 0.829 98.096115 9.11 116.106659 22.382 127.075111 1.346 140.106766 6.947 149.708527 0.491 158.11734 4.887 169.085831 1.67 173.529694 1.15 214.143951 100.0 214.191574 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010137158 PEPMASS=312.098 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=MCE-DRUG NAME=Etamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1 INCHIAUX=CWWWTTYMUOYSQA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137158 SCANS=7434 41.038662 1.056 42.033897 1.832 43.041744 0.293 44.049568 0.323 44.979427 0.619 51.022991 2.473 53.038631 0.292 54.033878 1.189 54.046459 0.441 55.017899 0.269 55.054298 0.414 56.049488 12.388 57.044792 0.351 57.057327 10.164 58.995037 0.399 59.99028 10.214 62.018574 0.444 63.022942 0.237 65.038597 1.049 67.041634 1.606 68.049461 3.052 69.044724 1.232 69.057266 4.633 69.987167 0.461 70.994987 1.799 71.99025 10.82 73.00853 0.217 73.010742 0.206 74.015099 0.882 74.930664 1.352 75.022934 16.715 76.927711 3.601 77.038589 0.44 79.021088 1.907 80.049484 1.36 81.044739 0.44 81.057259 2.416 82.052536 2.035 82.065102 15.204 83.060326 1.201 86.005852 1.436 87.01371 0.239 88.0215 3.582 90.999077 0.242 91.054214 13.72 93.033539 0.194 93.044716 0.312 94.052551 0.962 94.065132 0.291 95.029175 0.617 95.060394 0.233 98.005905 8.682 99.022888 0.257 100.008949 0.343 100.0215 2.312 101.038605 4.2 107.060425 1.073 112.021568 0.254 113.016808 3.408 113.039757 2.248 114.024628 1.709 114.037315 0.245 115.032455 55.757999 115.034988 2.228 115.037201 0.527 115.040756 0.404 115.054207 0.431 119.049164 8.129 120.037041 0.27 121.044807 66.851997 121.047096 0.658 121.050003 0.578 121.053543 0.452 123.024193 0.355 123.035309 1.409 125.016869 0.293 125.019737 0.201 127.032486 16.705999 127.035393 1.515 129.041992 0.231 129.044754 14.614 133.045013 0.256 135.060547 0.37 139.032547 10.528 139.035263 0.264 140.040344 14.661 140.043625 0.255 141.048447 2.286 141.051071 45.598 143.030411 10.468 144.059021 15.305 149.03981 11.212 149.715561 1.123 149.722122 0.471 151.035461 1.383 153.048279 0.532 154.055969 0.291 154.94165 0.828 159.060593 0.218 163.055511 0.37 167.030609 1.468 168.038345 0.247 169.046143 27.628 169.054626 0.214 172.952408 1.62 173.517227 0.405 173.524338 0.54 173.527664 0.675 173.954483 0.805 181.046082 0.272 196.09314 0.22 208.057434 0.25 209.065033 0.594 210.072937 0.403 222.072739 0.203 224.088623 0.608 232.955429 0.66 233.958527 1.248 282.998505 0.689 283.053162 0.243 283.071655 100.0 283.127869 0.453 283.14502 0.676 295.071442 0.597 312.098206 17.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010137159 PEPMASS=312.098 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=MCE-DRUG NAME=Etamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1 INCHIAUX=CWWWTTYMUOYSQA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137159 SCANS=7435 42.033688 0.575 56.049328 7.395 57.057144 2.852 62.018574 0.444 67.041473 0.602 68.049347 1.657 69.057121 2.015 70.99485 0.582 74.930664 1.352 76.927711 3.601 79.021088 1.907 81.057045 0.891 82.052345 0.823 82.064888 4.124 83.060173 1.039 86.005684 0.876 88.021332 3.383 91.054039 5.41 98.00573 2.236 100.021332 2.044 113.016769 2.36 114.024567 0.897 115.032349 36.446999 115.040756 0.404 119.049042 3.763 121.044716 42.905998 121.053543 0.452 127.032539 9.547 129.044708 7.007 139.032578 4.34 140.040344 4.825 141.050995 45.598 143.030396 3.083 144.05899 15.305 149.039764 6.337 149.722122 0.471 151.035446 1.383 153.048355 0.532 154.94165 0.828 167.030792 0.81 169.046112 19.427999 172.952408 1.62 173.517227 0.405 173.528198 0.675 173.954483 0.805 232.955429 0.66 233.958527 1.248 282.998505 0.689 283.071625 100.0 283.127869 0.453 283.14502 0.676 295.071442 0.597 312.098206 17.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010137160 PEPMASS=312.098 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=MCE-DRUG NAME=Etamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1 INCHIAUX=CWWWTTYMUOYSQA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137160 SCANS=7436 79.020981 1.58 113.016838 0.936 115.032272 38.429001 115.040756 0.548 121.044579 1.026 127.032333 12.216 140.039978 0.549 141.050934 10.856 144.058868 18.007999 149.039215 0.719 154.941528 1.123 169.046005 26.355 172.952286 2.198 173.517227 0.55 173.954544 1.092 283.071838 100.0 295.071899 0.81 312.098633 4.966 END IONS BEGIN IONS TITLE=CCMSLIB00010137161 PEPMASS=312.098 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=MCE-DRUG NAME=Etamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1 INCHIAUX=CWWWTTYMUOYSQA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137161 SCANS=7437 42.033688 1.262 56.049328 16.218 57.057144 6.254 62.018574 0.973 67.041473 1.32 68.049347 3.634 69.057121 4.419 70.99485 1.277 74.930664 2.966 76.927711 7.898 79.021027 2.32 81.057045 1.955 82.052345 1.805 82.064888 9.045 83.060173 2.279 86.005684 1.921 88.021332 7.419 91.054039 11.865 98.00573 4.903 100.021332 4.483 113.016754 5.176 114.024567 1.967 115.032372 79.931 119.049042 8.252 121.044716 94.097 121.053543 0.992 127.032722 20.936001 129.044708 15.367 139.032578 9.517 140.040375 10.582 141.05101 100.0 143.030396 6.761 144.058899 1.087 149.03981 13.897 149.722122 1.032 151.035446 3.032 153.048355 1.166 167.030792 1.777 169.046204 33.842999 172.952713 1.096 283.07251 9.053 END IONS BEGIN IONS TITLE=CCMSLIB00010137162 PEPMASS=312.098 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=MCE-DRUG NAME=Etamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1 INCHI=InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1 INCHIAUX=CWWWTTYMUOYSQA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137162 SCANS=7438 79.021179 1.907 115.032501 9.377 127.032562 3.574 141.051102 1.559 144.059113 15.305 154.941803 0.697 169.046188 6.678 172.952438 1.232 173.528198 0.675 173.954391 0.523 232.955429 0.66 233.958527 1.248 282.998505 0.689 283.071442 100.0 283.127869 0.453 283.14502 0.676 295.070923 0.539 312.098114 17.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010137163 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137163 SCANS=7439 41.03867 0.886 42.033901 8.181 43.041718 1.066 43.135933 0.619 43.138332 0.453 44.049545 1.247 47.527687 0.206 49.027157 0.134 51.022968 1.304 53.038639 0.283 54.033871 13.127 55.017899 0.26 55.054268 5.095 56.013142 2.39 56.049503 7.989 57.057339 1.505 58.065079 0.901 58.291348 0.113 63.022903 0.481 64.030754 0.364 65.038567 1.459 67.041656 0.67 68.013115 0.292 68.049461 3.26 69.044716 15.396 70.028717 0.147 70.065071 34.493999 70.068443 0.362 70.071915 0.58 71.06031 0.147 72.044388 0.409 72.080696 1.112 75.022911 0.158 77.038567 2.54 78.033836 0.189 78.046402 0.256 79.041672 0.117 79.054214 3.28 80.049461 5.899 81.044708 0.525 82.028732 6.241 82.052536 0.657 82.065109 20.229 82.070618 0.285 82.073479 0.223 83.024086 0.144 83.049088 1.49 83.060356 2.582 83.072929 0.551 84.044365 3.014 84.080719 5.332 87.055328 0.278 89.038559 0.116 91.041679 0.131 91.054214 1.588 92.025642 0.482 92.049477 0.192 93.033493 0.754 93.057312 0.674 93.069962 0.203 94.065178 0.344 95.049149 2.219 95.060379 0.557 96.044403 0.337 96.080719 0.91 97.076035 5.884 98.083885 1.522 98.09642 1.844 100.075623 0.382 103.05423 0.974 104.049461 3.085 105.033554 0.136 105.044754 0.448 105.057327 0.655 105.069908 0.222 106.052528 0.146 106.065132 3.565 107.049133 2.834 108.044395 4.823 109.052315 0.208 109.06485 0.196 110.059982 0.249 111.044044 0.428 111.055321 2.722 111.09169 0.696 115.054268 0.201 116.049538 0.218 117.057335 0.545 118.065163 1.424 119.036613 0.317 119.049164 0.273 119.06041 0.804 119.072914 0.428 120.044426 4.644 120.080788 0.704 121.052238 1.807 121.064758 1.703 122.06012 0.459 123.067848 0.577 125.107285 0.393 130.039932 0.198 130.065186 1.571 131.049225 0.326 131.06041 6.08 131.072678 0.27 132.044418 5.058 132.068237 1.351 132.080933 0.62 133.052246 1.596 133.075943 0.113 134.060074 6.327 134.096527 0.506 135.067917 0.421 135.080521 0.976 136.075653 0.628 139.08667 9.806 141.065933 8.933 144.080811 0.198 145.052307 0.143 145.076126 0.583 146.060104 1.47 146.083984 1.562 147.055328 1.576 147.067902 0.541 147.091812 0.155 148.075729 4.138 149.707153 0.2 149.713928 0.264 149.716034 0.502 149.720566 0.296 149.723785 0.203 150.091461 4.224 157.076126 0.675 158.060135 1.807 158.117889 0.389 159.055374 0.518 159.068008 0.313 159.091766 3.026 160.063217 4.383 160.075912 0.551 161.07106 0.434 161.084122 0.24 161.107422 0.281 162.078964 0.283 162.091507 12.639 164.107208 0.278 168.060501 0.247 168.07695 8.616 171.091888 0.126 173.071198 0.433 173.516785 0.225 173.523438 0.388 173.525604 0.35 174.078979 0.539 174.091705 1.343 174.115448 0.655 175.086792 18.971001 175.091385 0.151 176.107986 0.245 177.10257 2.769 182.092728 0.474 189.102448 4.144 190.069992 0.391 190.094101 0.194 190.097061 0.234 190.100006 0.613 190.102097 0.477 190.110245 100.0 190.120499 0.613 190.129211 0.122 190.150681 0.392 191.118149 0.751 193.133621 1.805 196.094406 0.177 196.097534 0.352 196.099731 0.427 196.108215 67.473999 196.118896 0.44 203.118271 2.612 203.139557 0.199 204.126175 0.662 205.087952 0.332 205.12236 0.285 205.133835 48.869999 205.142654 0.176 205.145218 0.274 205.178528 0.242 217.133926 0.524 219.149399 14.822 231.149353 0.815 232.144836 2.207 233.151062 0.255 233.159775 0.58 233.165131 39.662998 233.179016 0.227 239.150177 0.631 247.168198 3.265 248.175674 4.201 388.233978 31.261 END IONS BEGIN IONS TITLE=CCMSLIB00010137164 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137164 SCANS=7440 42.033855 5.146 43.135933 1.169 43.138332 0.856 44.049477 0.638 54.033783 3.144 55.05418 2.451 56.049427 4.866 58.065079 1.7 68.049301 1.091 69.044579 2.923 70.065025 65.080002 70.069199 0.682 70.071915 1.094 72.080666 2.097 79.054115 0.481 82.028625 5.308 82.065025 27.848 82.070618 0.538 82.073479 0.421 83.049088 2.81 83.060204 0.766 83.072884 0.904 84.044312 5.687 84.080719 10.06 91.054184 0.691 93.070045 0.383 94.065208 0.65 96.080688 1.716 97.075958 7.546 98.0839 1.653 98.09642 3.48 100.075623 0.72 106.065117 2.622 107.049004 0.995 108.044289 0.467 109.064857 0.369 110.059814 0.47 111.05529 3.058 111.09169 1.313 117.05735 0.463 118.065186 2.687 119.072899 0.807 120.044456 4.317 121.052216 3.409 121.064705 3.212 122.060303 0.468 123.067795 0.402 125.107285 0.741 131.060699 0.424 131.071671 0.369 132.081467 0.361 133.052414 1.006 134.060043 9.705 134.096695 0.955 135.067902 0.794 135.080536 1.841 136.075592 1.185 139.086716 18.500999 141.065933 16.854 145.076141 0.871 146.060425 0.737 146.084045 2.947 147.067886 0.693 148.075836 1.973 149.719727 0.558 150.091461 7.969 158.117889 0.735 159.067993 0.59 159.091965 0.919 160.076401 0.423 161.084122 0.453 162.091553 23.844999 164.107208 0.524 168.060501 0.467 168.077011 16.256001 173.516785 0.424 173.522888 0.732 173.525055 0.66 174.091782 2.534 174.115417 1.236 175.086975 6.006 176.107986 0.462 177.102615 5.224 182.092728 0.895 189.102585 3.008 190.069992 0.738 190.110397 100.0 190.150681 0.74 191.118103 1.416 193.133621 3.405 196.108307 69.367996 203.118271 4.928 203.139557 0.376 204.126328 0.878 205.087952 0.626 205.133896 78.514 205.178528 0.456 217.133926 0.989 219.149399 27.964001 231.149353 1.537 232.145065 1.569 233.165176 36.313999 239.150177 1.19 247.168198 6.16 248.175674 7.926 388.233978 58.980999 END IONS BEGIN IONS TITLE=CCMSLIB00010137165 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137165 SCANS=7441 42.033817 5.146 44.049484 0.638 54.03376 3.144 55.05415 2.451 56.049393 4.866 58.065022 1.7 68.049301 1.091 69.044579 2.923 70.064964 65.080002 70.069572 0.682 70.071915 1.094 72.080582 2.097 79.054115 0.481 82.028587 5.308 82.064972 27.848 82.070389 0.538 82.073479 0.421 83.049004 1.502 83.060204 0.766 83.0728 0.904 84.04425 5.687 84.080643 10.06 91.054184 0.691 93.070045 0.383 94.065208 0.65 96.080688 1.716 97.075905 7.546 98.083786 1.653 98.096352 3.056 100.075661 0.72 106.065094 2.622 107.049004 0.995 108.044289 0.467 109.064857 0.369 110.059814 0.47 111.055275 3.058 111.091629 1.313 117.05735 0.463 118.065125 2.687 119.072899 0.807 120.044403 4.317 121.052162 3.409 121.064674 3.212 122.060303 0.468 123.067795 0.402 131.060699 0.424 131.071671 0.369 132.081467 0.361 133.052414 1.006 134.060043 9.705 134.096695 0.955 135.067902 0.794 135.08049 1.841 136.075455 1.185 139.08667 17.226 141.065918 10.005 145.076141 0.871 146.060425 0.737 146.083984 2.947 147.067886 0.693 148.075806 1.973 150.091446 7.969 159.067993 0.59 159.091965 0.919 160.076401 0.423 161.084122 0.453 162.091522 23.844999 164.107544 0.384 168.060471 0.467 168.076996 16.256001 173.522888 0.732 174.091782 2.534 174.115311 1.236 175.086975 6.006 177.102585 5.224 182.09285 0.895 189.102585 3.008 190.069992 0.738 190.110443 100.0 190.150681 0.74 191.118195 0.557 193.13353 0.523 196.108459 26.669001 203.118347 4.928 203.139557 0.376 204.126022 0.878 205.134048 27.179001 217.134048 0.421 219.149704 0.553 232.145126 0.682 233.165817 3.77 247.168716 1.027 END IONS BEGIN IONS TITLE=CCMSLIB00010137166 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137166 SCANS=7442 43.135933 1.982 43.138332 1.451 83.04908 4.765 125.106972 0.955 141.065811 3.85 149.719727 0.946 158.117889 1.245 173.525055 1.119 190.109955 3.68 193.133652 4.961 196.108017 29.972 205.133636 24.672001 219.149307 47.411999 231.149033 1.977 233.164932 46.549999 239.150162 0.898 247.167908 10.178 248.175674 13.438 388.233978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137167 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137167 SCANS=7443 42.033955 2.544 44.049465 0.533 54.033913 0.746 55.054379 0.497 56.049545 1.83 58.065166 1.448 70.06514 47.456001 70.068802 0.834 72.080818 1.363 82.028809 1.336 82.065163 13.9 82.070885 0.579 83.049164 2.801 83.073082 0.488 84.044449 3.425 84.080803 11.938 96.080696 1.475 97.076096 3.727 98.084305 0.573 98.096474 4.432 100.075577 0.686 106.065269 0.556 111.055359 0.822 111.091782 1.184 118.065292 1.785 120.044746 1.031 121.052399 1.255 121.064789 1.328 125.107529 0.944 134.060074 2.238 135.080612 1.352 136.075821 0.837 139.086761 23.563999 141.065964 21.466999 146.084305 0.879 148.075867 1.598 150.091476 9.613 162.091583 20.483 164.106964 0.668 168.060547 0.512 168.077026 10.817 173.516785 0.54 174.091766 1.513 174.115631 0.821 175.087036 0.999 176.107986 0.589 177.102646 4.455 182.092468 0.543 189.102585 1.929 190.110352 90.000999 191.118057 1.804 193.133621 4.337 196.108322 88.351997 203.118179 4.933 204.126709 0.89 205.087952 0.798 205.133881 100.0 205.178528 0.581 217.133881 1.259 219.149582 16.900999 231.149597 1.958 232.145035 1.998 233.165283 46.251999 239.150192 1.516 247.168396 7.846 388.234406 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010137168 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137168 SCANS=7444 42.033943 22.09 44.013222 0.204 44.049557 7.02 50.015171 0.366 51.022991 4.901 51.509411 0.18 52.03083 0.163 53.038616 0.116 55.05426 0.28 56.049511 0.568 59.513916 0.228 59.516914 0.218 62.015125 0.319 63.022942 2.285 65.038582 2.399 67.017883 4.273 68.013115 0.501 68.049469 0.951 70.028755 2.561 72.044373 7.207 72.98394 1.295 74.015106 0.818 74.060074 3.674 75.022934 24.330999 75.025421 0.209 76.030762 1.643 77.038612 1.004 78.033836 0.141 78.046432 0.244 80.049469 0.159 84.044395 1.743 86.015022 0.235 87.022919 0.68 88.030716 6.187 89.038582 7.282 90.033844 0.137 90.046402 0.578 91.05426 6.885 95.049171 0.45 96.044365 0.457 96.983917 0.44 98.999596 2.542 99.022903 0.171 99.044098 0.364 101.03862 5.069 102.042526 0.21 102.04644 29.702 102.050102 0.22 103.054184 0.153 104.049484 0.351 105.033562 1.007 109.064995 0.152 113.015305 0.423 113.038567 6.248 114.033981 0.122 114.04641 11.049 115.049484 0.284 115.051636 0.122 115.054253 43.622002 115.057259 0.589 115.059319 0.344 116.0495 7.697 116.062073 6.371 117.05732 0.345 118.041245 0.208 119.046753 0.121 119.049194 7.978 119.051781 0.12 120.04435 0.232 122.999588 1.019 124.039421 0.3 125.015274 1.07 125.038551 0.113 126.046471 1.093 127.054314 0.698 128.049515 2.597 128.062103 4.899 129.010284 0.138 129.044785 8.887 129.057312 1.667 129.069901 0.973 130.039963 0.109 130.065216 0.172 130.077789 0.363 132.056992 3.407 133.064865 0.504 134.060104 0.524 137.009094 0.205 137.01532 33.992001 137.017761 0.115 137.021027 0.236 138.010544 0.417 138.994583 0.476 139.005753 0.134 139.030914 0.2 139.054276 0.389 140.026291 2.777 140.049545 4.427 140.062119 0.149 141.010284 0.211 141.057373 2.26 141.069946 0.4 142.041382 3.514 142.058716 0.21 142.065186 37.852001 142.067642 0.537 142.071442 0.312 142.077682 0.392 143.04921 0.48 143.060425 0.268 143.073029 19.715 143.075439 0.213 144.057022 0.454 145.064865 1.004 146.060165 0.607 148.039444 0.365 149.008255 0.469 149.015305 55.02 149.021591 0.344 149.024353 0.171 149.703583 0.223 149.712234 0.36 149.715759 0.509 149.71846 0.44 150.046478 0.308 151.03096 3.323 151.05426 0.17 152.062149 1.018 153.069748 0.129 154.065186 0.499 155.025894 2.814 155.049179 0.122 155.060471 0.457 155.072952 0.454 156.044571 0.648 156.080841 2.408 157.052292 1.059 157.088669 2.336 159.044159 0.163 160.07579 3.67 161.015335 0.166 162.023239 0.175 163.031052 4.223 164.026291 1.873 165.002182 0.205 165.010315 34.404999 165.018539 0.132 165.046783 0.21 166.041977 0.101 166.065323 0.284 167.073105 0.463 167.081863 0.484 169.064926 0.253 169.088699 0.132 170.051666 0.233 170.060196 37.388 170.068878 0.23 171.04422 3.23 171.068024 0.57 172.096939 1.045 173.01532 0.151 173.520218 0.322 173.523651 0.373 173.525864 0.337 175.031067 0.323 176.026352 0.129 176.034531 2.311 176.062347 0.31 177.010391 3.343 177.034149 1.027 177.05748 0.19 178.042023 17.197001 178.065369 0.52 178.077866 0.143 179.025986 0.373 179.073288 0.119 180.057816 0.284 180.081192 1.067 181.064972 0.63 181.088943 0.62 183.021576 0.251 183.068115 0.185 184.075943 6.701 185.083725 4.112 186.055237 0.112 189.010315 1.032 189.021561 0.135 190.041992 0.397 191.025879 0.221 192.021179 1.141 192.057617 4.183 194.036926 0.162 196.076019 0.523 197.083664 0.519 202.042053 0.185 202.086533 7.999 204.021545 0.364 204.057587 0.655 205.005356 0.167 206.022202 0.227 206.025513 0.643 206.027863 0.449 206.036957 89.280998 206.046051 0.362 206.048477 0.436 206.051682 0.195 206.054352 0.597 206.060211 0.174 207.067902 0.183 208.060669 8.71 209.083649 0.281 212.070892 0.727 213.078735 3.674 214.041946 0.344 216.058182 0.278 220.040283 0.138 220.052643 39.321999 220.065384 0.277 220.076675 0.222 221.037643 0.113 224.070953 1.315 225.078613 0.279 230.037155 0.115 230.081512 2.499 231.068588 0.215 232.052795 1.36 233.060608 0.476 234.067398 0.255 238.006561 0.637 238.049194 0.281 238.05217 0.246 238.057785 0.458 238.063263 100.0 238.084503 0.845 238.106735 0.476 238.120102 0.722 240.102524 0.119 244.052963 0.236 248.018326 0.239 248.047607 9.292 251.082062 0.156 258.112823 0.172 260.047729 0.977 266.057953 0.449 270.032806 0.226 286.063141 0.774 288.042267 1.009 294.070465 0.143 294.081512 0.22 294.089691 33.160999 294.167267 0.249 295.108215 1.129 303.089905 1.726 320.068237 1.498 334.083832 1.945 346.08551 0.293 360.099609 0.813 377.126373 3.68 392.125854 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010137169 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137169 SCANS=7445 42.033939 0.837 44.049557 7.02 56.049438 0.223 59.513916 0.228 59.517368 0.218 67.017807 0.428 70.028847 0.257 72.044334 0.433 74.060043 0.548 84.044395 1.743 91.053856 0.26 96.044334 0.457 102.046425 1.224 115.054276 1.463 116.061996 0.589 119.049255 0.436 124.039421 0.3 125.015205 0.38 128.04982 0.289 128.062042 0.354 129.044937 0.332 137.015381 3.779 138.994583 0.476 140.026474 0.291 140.049774 0.358 142.065247 4.093 142.077545 0.28 143.073135 2.615 146.060272 0.244 148.039474 0.365 149.015396 6.095 149.703583 0.223 149.711929 0.36 149.718704 0.44 151.031158 0.42 155.025864 0.468 156.044815 0.258 156.08075 0.551 157.088364 0.227 160.07576 0.758 163.031036 0.877 164.026321 0.313 165.010406 5.952 167.081863 0.484 170.060272 11.037 172.096939 1.045 173.520218 0.322 176.034546 2.311 177.010513 0.64 178.042068 3.068 180.057816 0.284 180.082306 0.234 181.088943 0.62 183.021576 0.251 184.07605 1.637 185.083694 0.778 191.025879 0.221 192.058075 0.459 196.07608 0.523 197.083664 0.519 202.086517 4.377 204.057587 0.655 206.036942 39.188999 206.054169 0.597 208.060684 8.71 209.083725 0.281 212.070786 0.727 213.078705 3.674 214.041931 0.344 216.058182 0.278 220.052719 23.641001 220.077133 0.222 224.07103 0.506 225.078613 0.279 230.081482 2.499 231.068588 0.215 232.052795 1.36 233.060608 0.476 234.067398 0.255 238.006561 0.637 238.063232 100.0 238.084503 0.845 238.106735 0.476 238.120102 0.722 244.052963 0.236 248.018326 0.239 248.047562 9.292 260.047729 0.977 266.057251 0.283 270.032806 0.226 286.063141 0.774 288.042267 1.009 294.089722 33.160999 294.167267 0.249 295.108154 0.855 303.089905 1.726 320.068237 1.498 334.083832 1.945 346.08551 0.293 360.099609 0.813 377.126373 3.68 392.125854 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010137170 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137170 SCANS=7446 42.033901 13.46 44.049538 56.139 56.049438 3.582 67.017807 6.893 70.028847 4.128 72.044334 6.961 74.06002 8.488 91.053856 4.184 96.044334 7.354 102.046425 19.695 115.054276 23.542 116.061996 9.473 119.049255 7.008 124.039421 4.834 125.015205 6.121 128.04982 4.646 128.062042 5.69 129.044937 5.347 137.015396 60.806999 138.994583 7.664 140.026474 4.685 140.049774 5.757 142.065277 65.848 142.077545 4.51 143.07312 42.074001 146.060272 3.928 148.039474 5.877 149.015396 98.072998 149.711929 5.79 151.031158 6.762 155.025864 7.534 156.044815 4.144 156.08075 8.869 157.088364 3.658 160.075821 12.193 163.031113 14.11 164.026321 5.037 165.010422 95.764 170.060349 100.0 176.034546 37.181 177.010651 10.299 178.042114 43.111 180.082306 3.759 181.088943 9.969 183.021576 4.031 184.076233 20.069 185.083694 12.521 191.025879 3.559 192.058075 7.382 196.07608 8.409 197.083664 8.348 204.057587 10.531 206.037231 42.159 208.060776 43.695 209.083725 4.521 213.078384 5.019 214.041931 5.536 216.058182 4.468 220.052887 59.561001 220.077133 3.578 224.07103 8.137 225.078613 4.487 231.068588 3.459 232.05278 21.889999 233.060608 7.655 234.067398 4.104 244.052963 3.805 248.048035 8.839 260.047821 15.714 270.032806 3.635 END IONS BEGIN IONS TITLE=CCMSLIB00010137171 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137171 SCANS=7447 42.034035 0.622 44.049564 13.54 74.06002 1.057 84.044403 3.361 137.01535 2.273 142.065155 3.552 143.073196 2.033 149.015427 2.887 155.025879 0.903 160.075607 0.644 163.03093 1.12 165.01033 9.097 167.081863 0.933 170.060211 21.287001 172.096939 2.016 173.520218 0.621 177.010361 1.089 178.041992 5.917 180.057816 0.548 184.075928 3.156 202.086441 8.443 206.036896 75.581001 206.054169 1.152 208.060608 16.798 212.070786 1.402 213.078659 7.085 220.052658 45.596001 230.081482 4.82 232.052902 0.585 238.063126 100.0 238.084503 1.63 238.106583 0.707 238.119614 0.643 248.018326 0.462 248.047455 17.92 260.047577 1.279 266.057251 0.546 286.063446 1.493 288.042267 1.947 294.089569 29.396 295.108215 1.649 303.089813 3.33 320.067719 1.11 334.083954 3.751 360.099182 1.05 377.126526 3.679 END IONS BEGIN IONS TITLE=CCMSLIB00010137172 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137172 SCANS=7448 44.049564 3.428 59.513916 0.228 59.517368 0.218 74.060135 0.243 84.044365 0.612 142.065475 0.292 149.703583 0.223 149.718704 0.44 165.01059 1.233 170.060287 3.504 172.096939 0.867 178.042191 0.84 184.076004 0.231 202.086639 2.346 206.036987 16.281 208.060791 2.888 213.078888 1.432 220.052826 6.991 230.081497 0.983 238.006561 0.637 238.063293 100.0 238.106842 0.476 238.120331 0.722 248.04776 3.995 286.062012 0.222 294.089813 33.160999 294.167267 0.249 295.108002 0.236 303.09021 0.536 320.068451 1.498 334.082947 0.288 346.08551 0.293 360.099915 0.813 377.126312 3.68 392.125854 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010137173 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137173 SCANS=7449 42.033897 1.373 43.017918 0.633 44.049549 3.971 44.768665 0.228 45.033558 0.348 51.02298 1.136 53.002239 1.504 54.033833 0.341 55.029102 17.598 56.049515 5.85 57.013504 0.674 57.03355 0.348 58.041351 0.236 59.036602 0.826 63.022907 0.254 65.038589 0.223 69.013512 0.78 70.02874 1.204 71.029106 0.43 74.015083 3.297 75.022919 44.240002 75.025391 0.394 77.038544 0.405 83.029129 4.751 84.044411 1.038 89.038559 2.485 91.054184 0.419 93.033516 1.523 95.029152 6.224 95.049232 0.207 96.036942 0.729 98.034904 19.389999 101.038559 0.507 102.033836 0.261 103.054222 0.606 107.029144 0.723 108.036987 0.861 109.044815 30.495001 109.046997 0.332 111.044075 0.313 113.039719 23.809999 113.041756 0.318 115.054237 0.314 116.045479 1.162 116.049477 1.844 119.049164 0.519 120.044403 0.488 121.044838 3.674 122.040062 33.423 122.042274 0.599 122.045204 0.256 122.052528 1.79 123.024078 32.540001 123.026245 0.526 123.029182 0.215 123.035271 17.996 123.047829 1.995 123.060539 0.825 124.031929 0.54 129.044693 0.566 130.039978 0.508 132.080841 0.36 133.044815 1.845 134.040146 0.227 134.052643 1.249 134.060104 0.363 135.047867 3.139 135.060486 1.406 136.031952 1.053 136.05574 5.11 136.067917 0.395 141.077194 0.365 146.039963 0.356 148.055649 1.074 149.714996 1.313 149.717255 0.815 150.035049 0.488 150.057526 0.354 150.071426 14.846 151.042816 0.241 151.05545 4.127 151.079254 2.934 152.063324 0.713 161.0634 0.244 162.071579 0.843 164.05072 35.959999 166.067017 0.533 173.517258 0.678 173.521271 0.41 173.5242 1.066 173.52623 0.66 173.528656 0.906 178.066498 3.992 179.064865 0.606 179.074295 100.0 179.081451 0.452 179.083588 0.631 180.082138 20.667 186.065918 0.331 190.077759 0.228 192.082184 6.192 201.032547 1.167 206.072617 1.056 221.038666 0.838 233.083374 0.246 241.045441 0.568 277.109955 43.317001 END IONS BEGIN IONS TITLE=CCMSLIB00010137174 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137174 SCANS=7450 44.049576 0.938 55.029102 1.506 56.049484 4.409 59.03661 1.019 70.028702 0.996 98.034912 7.214 109.044807 10.425 116.045502 1.617 121.044983 1.909 122.040123 15.789 122.051552 1.066 123.024162 14.602 123.034355 0.841 123.047523 1.201 123.061096 0.74 134.052444 0.959 135.060181 0.774 136.055679 1.325 136.067505 0.8 141.077301 0.671 148.05545 0.793 150.057526 0.718 150.071472 19.205 151.055664 3.475 151.0793 2.677 152.063568 1.084 162.071945 1.098 164.050888 20.124001 166.067017 1.082 173.517258 1.375 173.525314 2.012 173.528656 1.837 178.066574 3.84 179.074387 100.0 180.08223 17.931999 186.065506 0.672 192.082397 4.49 201.032547 2.367 206.072418 1.243 221.038666 1.699 241.045441 1.152 277.109955 87.859001 END IONS BEGIN IONS TITLE=CCMSLIB00010137175 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137175 SCANS=7451 44.049576 0.938 55.029102 1.506 56.049484 4.409 59.03661 1.019 70.028702 0.996 98.034912 7.214 109.044807 10.425 116.045502 1.617 121.044983 1.909 122.040123 15.789 122.051552 1.066 123.024162 14.602 123.034355 0.841 123.047523 1.201 123.061096 0.74 134.052444 0.959 135.060181 0.774 136.055679 1.325 136.067505 0.8 141.077301 0.671 148.05545 0.793 150.057526 0.718 150.071472 19.205 151.055664 3.475 151.0793 2.677 152.063568 1.084 162.071945 1.098 164.050888 20.124001 166.067017 1.082 173.517258 1.375 173.528946 1.609 178.066711 3.84 179.074478 100.0 180.082291 17.931999 186.065506 0.672 192.082397 4.49 201.032547 2.367 206.072418 1.243 221.038666 1.699 241.045441 1.152 END IONS BEGIN IONS TITLE=CCMSLIB00010137176 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137176 SCANS=7452 173.524521 2.29 178.066193 1.835 179.07428 47.257 180.082321 1.866 277.109924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137177 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137177 SCANS=7453 173.526215 2.086 173.528412 2.178 178.06662 3.37 179.074356 100.0 180.08197 5.339 277.110016 86.119003 END IONS BEGIN IONS TITLE=CCMSLIB00010137178 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137178 SCANS=7454 44.049576 0.938 55.029102 1.506 56.049484 4.409 59.03661 1.019 70.028702 0.996 98.034912 7.214 109.044853 10.425 116.045502 1.617 121.044983 1.909 122.040154 15.789 122.051552 1.066 123.024185 14.602 123.034355 0.841 123.047523 1.201 123.061096 0.74 134.052444 0.959 135.060181 0.774 136.055679 1.325 136.067505 0.8 141.077301 0.671 148.05545 0.793 150.057526 0.718 150.071503 19.205 151.055664 3.475 151.0793 2.677 152.063568 1.084 162.071945 1.098 164.050873 20.124001 166.067017 1.082 173.528946 1.609 178.066711 3.84 179.074478 100.0 180.082275 17.931999 186.065506 0.672 192.082397 4.49 201.032547 2.367 206.072418 1.243 221.038666 1.699 241.045441 1.152 END IONS BEGIN IONS TITLE=CCMSLIB00010137179 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137179 SCANS=7455 178.066193 1.835 179.074249 47.257 180.082321 1.866 277.109833 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137180 PEPMASS=535.157 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=MCE-DRUG NAME=Aprepitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 INCHIAUX=ATALOFNDEOCMKK-OITMNORJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137180 SCANS=7456 173.528412 2.178 178.06662 3.37 179.074341 100.0 180.08197 5.339 277.109985 86.119003 END IONS BEGIN IONS TITLE=CCMSLIB00010137181 PEPMASS=777.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gamithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C INCHI=InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 INCHIAUX=VWAMTBXLZPEDQO-UZSBJOJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137181 SCANS=7457 41.038651 24.232 42.033905 7.492 43.017906 4.104 44.049549 4.675 45.033554 32.687 46.065166 1.886 55.041687 2.178 55.054169 6.124 56.049507 4.78 57.05732 8.243 58.065147 3.777 59.049107 15.229 67.05423 2.341 68.049461 4.419 70.065102 5.733 72.044304 1.685 72.080696 84.523003 73.052193 2.707 81.069786 2.43 82.065155 1.214 83.048927 66.333 84.080734 8.987 86.096344 2.553 87.043922 15.285 87.067879 2.004 88.07563 9.067 98.060074 1.459 98.096375 29.657 99.104294 1.22 100.075676 4.361 113.059647 7.882 114.091347 3.297 116.070549 35.912998 116.106911 57.817001 127.075294 5.379 149.715714 3.88 158.11763 100.0 173.515503 3.806 173.518082 5.796 173.5298 5.925 173.533829 3.058 END IONS BEGIN IONS TITLE=CCMSLIB00010137182 PEPMASS=777.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gamithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C INCHI=InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 INCHIAUX=VWAMTBXLZPEDQO-UZSBJOJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137182 SCANS=7458 55.054169 6.124 59.048988 5.164 70.065086 2.724 72.080574 42.401001 81.069786 2.43 83.04892 66.333 84.080605 2.569 86.096344 2.553 87.043716 5.591 88.075531 8.278 98.096283 23.812 113.059555 4.214 116.070442 18.341 116.106888 57.817001 127.075294 5.379 149.715591 3.88 158.11763 100.0 173.515503 3.806 173.518082 5.796 173.5298 5.925 173.533829 3.058 END IONS BEGIN IONS TITLE=CCMSLIB00010137183 PEPMASS=777.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gamithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C INCHI=InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 INCHIAUX=VWAMTBXLZPEDQO-UZSBJOJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137183 SCANS=7459 55.054169 11.17 59.048988 9.42 70.065086 4.969 72.080582 77.337997 81.069786 4.431 83.048943 100.0 84.080605 4.686 86.096344 4.656 87.043716 10.198 88.075531 15.1 98.096268 43.431999 116.070435 33.453999 116.106956 33.602001 158.117294 14.697 173.515503 6.943 173.533829 5.577 END IONS BEGIN IONS TITLE=CCMSLIB00010137184 PEPMASS=777.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gamithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C INCHI=InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 INCHIAUX=VWAMTBXLZPEDQO-UZSBJOJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137184 SCANS=7460 72.080521 8.04 83.048897 66.333 98.096329 7.273 113.059555 4.214 116.070457 9.035 116.10688 57.817001 127.075294 5.379 158.117691 100.0 173.5298 5.925 END IONS BEGIN IONS TITLE=CCMSLIB00010137185 PEPMASS=777.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gamithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C INCHI=InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 INCHIAUX=VWAMTBXLZPEDQO-UZSBJOJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137185 SCANS=7461 83.048935 24.996 116.106781 37.101002 149.715591 23.66 158.117462 100.0 173.518082 35.346001 END IONS BEGIN IONS TITLE=CCMSLIB00010137186 PEPMASS=411.163 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=MCE-DRUG NAME=544678-85-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) INCHIAUX=PYFRREJCFXFNRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137186 SCANS=7462 50.015156 0.457 51.022972 14.286 53.038605 2.012 57.013535 1.959 59.029167 0.831 63.02293 0.37 71.029114 0.354 74.015076 0.446 75.022911 4.381 76.030724 0.403 77.038544 16.67 83.029121 2.595 84.037018 0.312 91.054199 0.408 95.029182 0.481 95.04911 18.334999 96.036926 0.653 97.044769 5.038 101.038544 0.482 102.046379 1.749 103.054184 16.211 103.056335 0.205 105.044708 2.578 107.029213 0.365 113.039665 1.214 119.049103 0.589 121.044807 0.986 122.052559 0.379 123.035316 0.829 123.055222 0.506 123.057571 0.277 123.060387 100.0 123.062515 1.623 123.065773 0.877 123.068703 0.653 129.044693 0.714 173.519409 0.48 173.522125 0.687 270.062225 0.491 END IONS BEGIN IONS TITLE=CCMSLIB00010137187 PEPMASS=411.163 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=MCE-DRUG NAME=544678-85-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) INCHIAUX=PYFRREJCFXFNRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137187 SCANS=7463 95.048958 1.904 103.054016 5.513 123.060272 100.0 123.068703 1.681 173.519409 1.236 173.522125 1.767 270.062225 1.262 END IONS BEGIN IONS TITLE=CCMSLIB00010137188 PEPMASS=411.163 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=MCE-DRUG NAME=544678-85-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) INCHIAUX=PYFRREJCFXFNRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137188 SCANS=7464 95.048958 1.931 103.054016 5.591 123.060272 100.0 123.06897 1.704 173.522125 1.792 270.062225 1.28 END IONS BEGIN IONS TITLE=CCMSLIB00010137190 PEPMASS=411.163 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=MCE-DRUG NAME=544678-85-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) INCHIAUX=PYFRREJCFXFNRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137190 SCANS=7466 123.060356 100.0 123.068039 1.657 173.519409 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010137191 PEPMASS=415.238 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=MCE-DRUG NAME=Asimadoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1 INCHIAUX=JHLHNYVMZCADTC-LOSJGSFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137191 SCANS=7467 41.03862 2.22 51.022938 3.311 53.038582 1.297 63.022915 1.1 65.038528 11.817 77.038506 7.297 78.046326 5.892 79.054161 5.358 91.054169 38.047001 93.069809 1.528 95.049072 7.977 102.046288 0.728 103.054138 5.048 104.061958 7.465 105.044632 1.456 105.069839 0.764 107.085571 1.745 115.054169 2.233 117.069794 4.313 118.065109 1.392 119.072914 2.538 119.085419 100.0 119.087646 0.988 120.080681 2.256 128.061905 1.119 134.096375 10.545 135.080139 1.975 141.069794 1.077 149.705505 2.012 149.715836 4.839 149.718002 2.076 149.720184 2.895 152.061996 8.981 165.069916 9.315 166.077759 3.098 167.085617 48.714001 167.089813 0.807 173.52449 2.598 173.526672 0.881 173.528885 2.348 173.531921 1.522 190.123276 1.92 226.122864 0.847 328.169708 16.820999 END IONS BEGIN IONS TITLE=CCMSLIB00010137192 PEPMASS=415.238 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=MCE-DRUG NAME=Asimadoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1 INCHIAUX=JHLHNYVMZCADTC-LOSJGSFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137192 SCANS=7468 91.054008 9.663 107.085571 6.725 119.085304 100.0 134.096283 14.376 135.080139 7.613 149.705505 7.755 149.720184 11.159 167.085709 88.775002 173.528885 9.05 173.531921 5.867 190.123276 7.399 328.170197 33.849998 END IONS BEGIN IONS TITLE=CCMSLIB00010137193 PEPMASS=415.238 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=MCE-DRUG NAME=Asimadoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1 INCHIAUX=JHLHNYVMZCADTC-LOSJGSFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137193 SCANS=7469 91.054008 10.885 107.085571 7.576 119.085304 90.445 134.096222 16.193001 167.085739 100.0 173.528885 10.195 END IONS BEGIN IONS TITLE=CCMSLIB00010137194 PEPMASS=415.238 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=MCE-DRUG NAME=Asimadoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1 INCHIAUX=JHLHNYVMZCADTC-LOSJGSFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137194 SCANS=7470 119.085289 100.0 134.09639 9.802 135.080215 7.613 167.08548 11.225 173.52887 7.625 190.122391 7.399 328.170319 32.356998 END IONS BEGIN IONS TITLE=CCMSLIB00010137195 PEPMASS=415.238 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=MCE-DRUG NAME=Asimadoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1 INCHIAUX=JHLHNYVMZCADTC-LOSJGSFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137195 SCANS=7471 119.08532 100.0 135.080048 6.184 149.705505 7.763 149.720184 11.171 173.531921 5.873 190.124176 7.244 328.170105 33.883999 END IONS BEGIN IONS TITLE=CCMSLIB00010137196 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137196 SCANS=7472 42.033905 1.459 44.049576 1.241 48.363407 2.099 56.049496 10.595 68.049538 1.056 78.033775 1.666 80.0495 1.436 81.044739 1.266 83.060364 4.715 92.049484 0.889 93.044678 3.55 94.065132 1.316 104.036865 2.12 105.044632 1.521 106.039932 3.997 106.065186 0.785 107.060349 2.397 108.068138 1.879 108.080879 0.878 118.039955 0.839 118.052582 0.835 119.060349 3.559 119.085312 1.661 120.055588 3.512 120.068199 5.478 121.076004 3.024 122.034721 1.075 122.083885 1.438 123.055237 6.667 132.055618 5.77 133.076065 5.86 134.071274 5.166 135.055313 0.79 135.079071 9.679 135.091751 3.319 136.087006 1.417 137.070816 1.493 146.058517 0.791 146.071289 5.565 147.066528 1.696 147.079102 1.064 149.045975 0.781 149.713791 4.082 149.716492 6.193 155.047714 1.041 161.082199 3.674 162.1026 3.527 173.519043 2.329 173.52211 2.684 173.523941 3.116 173.526764 1.327 173.529266 2.454 180.113251 15.931 181.050903 1.113 182.058853 4.88 183.066559 2.549 185.08252 0.841 189.113571 8.216 195.066574 1.34 196.061981 0.915 196.074463 0.784 198.066223 0.961 208.061996 3.394 209.069778 11.515 210.077652 14.787 211.085449 0.88 212.093201 1.084 222.077576 1.984 223.085541 1.877 224.093323 3.55 225.088379 0.958 225.101181 5.774 236.080811 4.465 236.093323 1.638 237.088547 19.35 238.072769 1.05 238.096451 1.769 239.080338 4.507 251.104126 12.049 252.075729 0.927 252.111923 100.0 253.083359 7.904 254.090775 0.925 265.120209 1.035 267.099152 18.280001 267.135529 0.903 268.106842 1.12 294.146606 96.742996 309.133484 22.914 322.141357 50.040001 340.151825 81.707001 367.198853 21.006001 435.191223 1.794 435.261719 96.991997 END IONS BEGIN IONS TITLE=CCMSLIB00010137197 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137197 SCANS=7473 48.363407 2.164 119.085312 1.712 149.713333 4.208 173.519043 2.401 173.522247 1.977 173.529266 2.53 180.11322 7.914 189.11351 8.471 251.104568 2.781 252.111923 78.615997 267.099213 18.847 294.146637 99.742996 309.133636 23.624001 322.141449 51.591999 340.151855 84.239998 367.198944 17.914 435.191223 1.85 435.261719 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137198 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137198 SCANS=7474 48.363407 2.164 149.713333 4.208 173.522247 1.977 367.198364 2.65 435.191223 1.85 435.261719 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137199 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137199 SCANS=7475 173.519043 2.408 180.11322 7.935 189.11351 8.493 251.104568 2.789 252.111938 78.819 267.099213 18.896 294.146637 100.0 309.133759 23.684999 322.141449 26.444 340.151917 41.361 END IONS BEGIN IONS TITLE=CCMSLIB00010137200 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137200 SCANS=7476 119.085312 2.033 173.529266 3.003 252.111755 6.156 294.146606 38.341 309.13324 8.79 322.141449 61.243999 340.151825 100.0 367.199036 21.264999 435.26181 15.595 END IONS BEGIN IONS TITLE=CCMSLIB00010137201 PEPMASS=465.103 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=MCE-DRUG NAME=Hyperoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137201 SCANS=7477 43.017815 1.544 45.033287 1.584 53.038609 2.52 55.017849 2.823 57.033241 1.356 61.028126 13.294 65.038567 3.236 67.017792 2.778 67.054199 1.708 68.99704 14.629 69.03331 1.924 71.012695 0.495 73.027969 2.755 77.038544 0.907 81.033463 4.12 85.027992 6.441 91.03849 4.521 91.054161 0.973 93.033424 1.795 95.049126 3.833 97.028038 3.81 103.054123 0.702 105.033455 2.148 105.069824 0.704 107.012749 0.711 107.049149 1.012 109.028358 3.843 111.007439 4.143 115.054184 1.809 117.069832 2.781 119.049004 0.565 121.028221 6.194 123.043999 2.452 127.03878 2.511 127.054222 0.575 128.062088 0.709 129.069855 0.646 131.049149 2.607 133.02832 0.728 133.064728 0.548 135.044006 2.373 136.015472 0.698 137.023209 24.122 137.034515 2.531 143.049118 0.6 145.028351 0.969 145.049011 1.653 145.064758 5.191 149.023315 2.705 149.713776 0.993 149.715927 2.811 149.718552 1.551 151.039169 0.483 153.018143 43.495998 153.020981 0.789 155.049118 8.647 155.060318 0.955 157.064819 0.537 159.044098 1.336 161.059723 2.411 163.03894 3.256 165.018173 11.664 166.026184 1.48 171.044098 0.514 173.05983 6.648 173.519974 1.676 173.524292 1.718 173.529755 1.293 177.018295 0.799 177.054642 0.738 179.033997 2.126 183.028732 3.953 183.044189 6.048 187.039062 3.613 191.034058 0.654 191.070343 0.609 195.0289 1.151 200.046783 0.666 201.054626 11.987 203.034073 0.618 205.049637 0.606 207.028854 0.672 211.0392 1.887 213.05484 0.464 215.034225 0.494 217.049545 0.494 219.02919 0.669 219.065598 1.221 228.041962 1.973 229.049683 15.34 239.034073 1.095 245.044418 0.551 247.060226 3.171 257.044373 8.8 274.047363 2.202 275.055634 0.571 285.039795 2.466 303.05014 100.0 303.070862 0.486 303.089996 0.947 END IONS BEGIN IONS TITLE=CCMSLIB00010137202 PEPMASS=465.103 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=MCE-DRUG NAME=Hyperoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137202 SCANS=7478 43.017696 2.266 45.033287 2.363 57.033241 2.023 61.028065 19.836 68.996696 1.78 69.033157 2.823 73.027969 4.111 85.027992 9.611 91.03849 6.745 97.027977 5.684 111.007095 3.429 121.027794 3.149 127.038483 2.002 137.022888 11.915 145.049011 2.466 149.718597 2.315 153.017838 11.868 163.038849 1.709 165.017914 7.88 173.060089 1.346 173.519974 2.501 173.529755 1.929 183.028351 2.795 201.054062 3.461 229.049484 12.812 247.06015 1.517 257.043915 7.08 274.047241 1.545 285.040009 1.848 303.050262 100.0 303.089996 1.413 END IONS BEGIN IONS TITLE=CCMSLIB00010137203 PEPMASS=465.103 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=MCE-DRUG NAME=Hyperoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137203 SCANS=7479 43.017696 6.116 45.033287 6.377 57.033241 5.459 61.028057 53.535999 68.996696 4.803 69.033157 7.62 73.027969 11.094 85.027985 25.940001 97.028015 15.342 111.007095 9.254 121.027794 8.499 137.022888 32.158001 153.017838 32.029999 163.038849 4.612 165.017914 21.268 173.060089 3.632 173.529755 5.207 183.028351 7.544 201.054062 9.342 229.049484 34.577 247.06015 4.095 257.043915 19.108 274.047241 4.168 285.040009 4.989 303.050262 100.0 303.089996 3.814 END IONS BEGIN IONS TITLE=CCMSLIB00010137204 PEPMASS=465.103 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=MCE-DRUG NAME=Hyperoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137204 SCANS=7480 61.028053 2.523 85.028038 5.256 91.038521 4.628 97.028046 3.162 127.038521 2.002 145.04863 1.742 173.520187 1.999 303.050323 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137205 PEPMASS=465.103 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=MCE-DRUG NAME=Hyperoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137205 SCANS=7481 61.028091 5.726 85.027969 10.147 91.038475 7.745 97.027847 4.208 127.038445 2.194 145.049286 2.831 149.718597 2.658 173.519806 2.871 303.050171 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137206 PEPMASS=812.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=aclarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1 INCHI=InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 INCHIAUX=USZYSDMBJDPRIF-SVEJIMAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137206 SCANS=7482 41.038647 5.688 42.033909 3.182 43.017914 8.568 43.054279 4.75 44.049522 5.222 45.033554 11.16 55.017883 2.125 55.041679 11.574 57.033524 2.847 58.028751 13.269 58.065128 19.892 65.038567 4.652 67.054169 27.403 69.033371 5.369 70.065117 9.16 71.049072 16.829 71.072914 2.948 72.044365 2.227 72.08075 5.742 73.05217 48.970001 84.080727 20.165001 85.028381 3.615 88.07563 100.0 95.049042 17.264 100.075706 15.834 113.059608 62.887001 114.091301 12.611 131.07045 4.717 132.101852 63.734001 149.715683 11.553 149.717896 3.737 158.117661 61.306 173.513809 5.177 173.521652 11.733 173.523529 11.92 173.526398 7.803 173.532364 7.954 176.12825 18.979 303.066376 5.253 305.082031 3.71 318.089813 12.773 333.113159 26.629 377.104034 10.998 570.235962 6.293 END IONS BEGIN IONS TITLE=CCMSLIB00010137207 PEPMASS=812.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=aclarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1 INCHI=InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 INCHIAUX=USZYSDMBJDPRIF-SVEJIMAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137207 SCANS=7483 58.065079 6.14 67.05407 20.912001 69.033287 8.424 71.048958 21.197001 73.052086 5.552 84.080582 8.404 88.0755 22.197001 95.048965 27.087999 100.075783 10.649 113.059601 98.670998 114.091141 7.73 131.07045 7.402 132.101868 100.0 158.117645 96.191002 173.513809 8.123 173.521805 18.41 173.532364 12.48 176.128296 29.778999 303.066376 8.241 305.082031 5.821 318.089813 20.042 333.113159 41.780998 377.104034 17.256001 570.235962 9.873 END IONS BEGIN IONS TITLE=CCMSLIB00010137208 PEPMASS=812.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=aclarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1 INCHI=InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 INCHIAUX=USZYSDMBJDPRIF-SVEJIMAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137208 SCANS=7484 58.065079 22.667999 67.054031 77.200996 71.048958 78.251999 73.052086 20.497999 88.075417 81.944 95.048912 100.0 113.059547 40.793999 132.102005 33.368 173.521805 67.962997 303.066376 30.424999 305.082031 21.49 318.089813 73.987 333.112427 33.144001 END IONS BEGIN IONS TITLE=CCMSLIB00010137209 PEPMASS=812.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=aclarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1 INCHI=InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 INCHIAUX=USZYSDMBJDPRIF-SVEJIMAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137209 SCANS=7485 67.054123 14.972 69.033287 8.424 71.048965 18.149 84.080582 8.404 88.075592 18.973 95.049034 22.594999 100.075783 10.649 113.059624 98.670998 114.091141 7.73 131.07045 7.402 132.101852 100.0 158.117676 71.162003 173.51445 8.123 173.533508 8.19 176.128204 29.778999 333.113312 41.780998 377.104065 17.256001 END IONS BEGIN IONS TITLE=CCMSLIB00010137210 PEPMASS=812.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=aclarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1 INCHI=InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 INCHIAUX=USZYSDMBJDPRIF-SVEJIMAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137210 SCANS=7486 95.048965 9.713 113.05957 49.259998 131.07045 7.566 132.101852 54.306999 158.11763 100.0 173.512894 5.98 173.531601 12.974 176.128433 21.167999 377.104004 9.639 570.235962 10.264 END IONS BEGIN IONS TITLE=CCMSLIB00010137211 PEPMASS=298.097 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=MCE-DRUG NAME=Methylthioadenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137211 SCANS=7487 40.018276 1.18 42.033844 0.075 43.02914 0.401 45.044781 0.14 45.987247 0.1 46.994999 0.287 49.010593 0.132 51.940014 0.278 53.997478 0.128 55.029106 2.242 57.03339 0.174 61.010574 5.337 61.014065 0.159 62.018452 0.334 65.013435 7.973 65.015472 0.07 65.038589 0.085 66.021294 0.221 67.02906 8.13 67.934868 0.106 68.942673 0.507 69.033379 0.361 69.950523 0.072 75.026169 2.488 77.01342 0.731 78.01329 0.057 79.021057 0.394 82.039948 0.897 83.929787 0.111 84.937607 0.137 85.945419 0.082 91.054199 0.122 92.024307 14.85 92.02697 0.23 94.039955 6.101 94.042595 0.114 96.93763 0.306 97.028275 0.758 98.935493 0.132 100.914825 0.103 103.021126 0.18 107.085602 0.159 109.050858 1.317 110.034836 0.088 112.050438 0.33 114.948158 0.114 119.030251 0.144 119.035225 23.957001 119.039116 0.346 119.041649 0.09 119.085281 0.246 128.94606 0.212 130.925369 0.085 135.054077 0.07 135.07991 0.118 136.037109 0.23 136.048523 0.109 136.052017 0.069 136.055557 0.49 136.061707 100.0 136.064331 0.297 136.067398 0.696 136.071625 0.779 136.080475 0.568 136.0858 0.416 136.093246 0.208 137.045776 6.597 137.048401 0.084 145.031586 1.344 146.956635 1.103 149.706009 0.07 149.712799 0.12 149.716278 0.262 149.71843 0.068 149.720581 0.117 149.72876 0.075 160.935989 0.153 163.042191 1.647 163.959671 0.054 164.9673 0.514 173.520844 0.112 173.524139 0.141 173.525543 0.119 174.951706 1.23 175.959656 0.232 176.980637 0.079 177.980331 0.066 178.946838 0.508 179.955002 0.151 182.978195 0.167 192.962219 1.516 193.970078 1.23 196.957077 0.109 219.949417 0.612 237.960083 1.715 237.984863 0.133 252.965652 0.474 253.972916 0.349 298.097321 3.35 END IONS BEGIN IONS TITLE=CCMSLIB00010137212 PEPMASS=298.097 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=MCE-DRUG NAME=Methylthioadenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137212 SCANS=7488 46.994915 0.5 49.01054 0.244 57.033329 0.321 61.010487 9.847 61.014065 0.294 62.018314 0.401 68.942574 0.324 69.03331 0.666 75.026108 4.59 79.020966 0.728 91.054192 0.225 94.039803 1.439 97.028175 1.399 103.021057 0.332 112.050316 0.211 119.035156 2.239 119.085281 0.453 135.07991 0.217 136.037109 0.424 136.061569 100.0 136.071671 1.436 136.080475 1.049 136.0858 0.768 136.093246 0.384 137.045731 2.029 145.031555 2.48 146.956482 0.66 149.716736 0.182 163.042175 3.038 164.967178 0.949 173.520844 0.207 173.525406 0.183 174.951736 0.734 178.946869 0.937 179.955002 0.279 182.978195 0.307 192.96228 1.453 193.970062 2.269 196.957077 0.202 219.949417 1.129 237.960083 3.164 237.984863 0.245 252.965652 0.874 253.972916 0.644 298.097321 6.18 END IONS BEGIN IONS TITLE=CCMSLIB00010137213 PEPMASS=298.097 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=MCE-DRUG NAME=Methylthioadenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137213 SCANS=7489 46.994915 0.607 49.01054 0.296 57.033329 0.389 61.010502 11.943 61.014065 0.356 62.018314 0.486 68.942574 0.393 69.03331 0.808 75.026108 5.567 79.021019 0.75 91.054192 0.272 94.039803 1.745 97.028259 1.011 112.050316 0.256 119.035156 2.716 119.085358 0.254 136.037109 0.515 136.061707 100.0 136.071426 1.742 136.080566 0.752 136.086288 0.759 137.045731 2.461 146.956482 0.8 164.967178 1.151 173.520844 0.251 174.951736 0.891 178.946869 1.137 179.955002 0.339 182.978195 0.373 192.962402 1.763 196.957077 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010137214 PEPMASS=298.097 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=MCE-DRUG NAME=Methylthioadenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137214 SCANS=7490 61.010323 1.064 79.02079 0.657 97.027969 0.78 119.085098 0.493 135.07991 0.249 136.061371 100.0 136.072281 1.059 136.080368 1.203 136.085342 0.861 136.093246 0.441 145.031418 2.298 163.042068 3.484 192.961426 0.256 193.969879 0.945 219.949417 1.294 237.959885 3.088 252.965302 0.929 253.972916 0.739 298.097198 7.088 END IONS BEGIN IONS TITLE=CCMSLIB00010137215 PEPMASS=298.097 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=MCE-DRUG NAME=Methylthioadenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137215 SCANS=7491 61.010479 1.871 75.0261 0.493 79.021049 0.728 97.028221 1.399 103.021057 0.332 119.085411 0.453 136.061646 100.0 136.071518 1.274 136.080551 0.913 136.085831 0.768 145.031677 2.48 149.716736 0.182 163.042313 2.287 173.525406 0.183 192.96228 0.977 193.970139 2.269 237.960251 3.164 237.984863 0.245 252.965988 0.874 298.097748 1.644 END IONS BEGIN IONS TITLE=CCMSLIB00010137216 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=MCE-DRUG NAME=hydrocortisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=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/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=3 SPECTRUMID=CCMSLIB00010137216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137216 SCANS=7492 51.022961 10.172 65.038567 7.601 77.038574 21.427 78.046349 6.346 91.054253 16.504 95.049149 22.391001 97.064766 13.234 102.046432 11.943 103.054276 4.964 119.08535 12.329 121.064743 100.0 128.062103 17.365999 131.085785 10.854 143.085693 12.557 145.100937 10.959 173.529099 11.781 267.176117 10.839 363.216766 16.521 END IONS BEGIN IONS TITLE=CCMSLIB00010137217 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=MCE-DRUG NAME=hydrocortisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=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/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=3 SPECTRUMID=CCMSLIB00010137217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137217 SCANS=7493 97.064766 27.688999 119.08535 25.795 121.064629 100.0 131.085785 22.708 143.085693 26.273001 145.100937 22.929001 173.529099 24.648001 267.176117 22.676001 363.216766 34.564999 END IONS BEGIN IONS TITLE=CCMSLIB00010137218 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=MCE-DRUG NAME=hydrocortisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=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/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=3 SPECTRUMID=CCMSLIB00010137218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137218 SCANS=7494 97.064682 27.688999 119.08535 25.795 121.06459 100.0 131.085785 22.708 143.085693 26.273001 145.100937 22.929001 173.529099 24.648001 END IONS BEGIN IONS TITLE=CCMSLIB00010137220 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=MCE-DRUG NAME=hydrocortisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=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/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=3 SPECTRUMID=CCMSLIB00010137220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137220 SCANS=7496 121.064644 100.0 267.176117 33.549999 363.216766 51.138 END IONS BEGIN IONS TITLE=CCMSLIB00010137221 PEPMASS=442.147 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=MCE-DRUG NAME=Folic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137221 SCANS=7497 43.017956 0.231 43.029175 0.169 44.014366 0.233 52.018253 0.216 54.033886 1.324 65.038574 26.639999 65.040588 0.286 66.033783 0.349 67.02906 0.3 69.008347 2.407 79.029083 4.306 80.024277 0.202 81.044731 21.792999 81.046921 0.388 92.049477 17.059 92.051949 0.176 97.03968 1.284 97.064781 0.233 105.069847 0.313 106.040001 32.033001 106.044159 0.282 107.024048 0.611 107.035248 0.637 108.019363 0.17 108.055634 44.645 108.059036 0.467 110.060066 1.641 120.039291 0.292 120.044411 57.966999 120.046616 0.877 120.052429 0.525 121.050964 0.722 121.064911 0.767 122.068176 0.434 124.050583 9.091 131.085403 0.17 132.044449 0.217 133.050934 1.62 134.034927 3.66 134.046127 1.339 143.060349 0.201 146.104691 0.177 148.061859 5.019 149.045898 1.305 149.713303 0.166 149.715485 1.212 149.717804 0.614 152.045547 0.625 155.060532 0.337 168.056061 0.23 170.071533 0.282 173.522049 0.491 173.525162 0.622 173.528458 0.506 176.042709 0.176 176.047775 0.753 176.056961 100.0 176.065887 0.509 177.064697 0.288 180.055969 0.209 195.06665 0.357 197.082504 0.167 222.077927 0.406 225.077316 0.154 250.072983 0.696 267.099243 0.253 269.114716 0.545 295.094421 39.348999 313.104797 3.009 328.199432 0.205 364.220154 1.145 END IONS BEGIN IONS TITLE=CCMSLIB00010137222 PEPMASS=442.147 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=MCE-DRUG NAME=Folic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137222 SCANS=7498 65.038383 0.812 81.044518 2.69 92.049362 2.169 106.039932 3.014 108.055511 18.962 110.060028 0.878 120.044342 73.490997 120.053032 1.08 121.065041 1.004 124.050499 2.977 133.050934 0.877 134.034622 1.505 148.061951 2.086 173.524689 1.278 173.528458 1.04 176.057083 100.0 295.094452 80.869003 313.104889 6.184 364.220184 2.353 END IONS BEGIN IONS TITLE=CCMSLIB00010137223 PEPMASS=442.147 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=MCE-DRUG NAME=Folic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137223 SCANS=7499 65.038383 0.812 81.044518 2.69 92.049362 2.169 106.039932 3.014 108.055511 18.962 110.060028 0.878 120.044357 73.490997 120.053032 1.08 121.065041 1.004 124.050499 2.977 133.050934 0.877 134.034622 1.505 148.061951 2.086 173.528015 0.926 176.057098 100.0 295.095367 5.515 END IONS BEGIN IONS TITLE=CCMSLIB00010137224 PEPMASS=442.147 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=MCE-DRUG NAME=Folic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137224 SCANS=7500 120.044151 1.574 173.528839 1.287 176.056839 1.893 295.094421 100.0 313.10495 6.434 364.219971 2.909 END IONS BEGIN IONS TITLE=CCMSLIB00010137225 PEPMASS=442.147 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=MCE-DRUG NAME=Folic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137225 SCANS=7501 120.04406 2.778 173.524689 1.596 176.0569 2.846 295.094391 100.0 313.104858 7.723 364.220428 2.626 END IONS BEGIN IONS TITLE=CCMSLIB00010137226 PEPMASS=168.034 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=MCE-DRUG NAME=Tioguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=S)c2c(nc[nH]2)[nH]1 INCHI=InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=WYWHKKSPHMUBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137226 SCANS=7502 40.01825 0.596 40.987305 1.517 43.029125 11.264 44.979382 4.149 45.033421 0.335 45.987144 1.798 46.99498 7.53 47.966484 0.242 48.002769 0.64 48.990685 0.582 53.013462 0.773 53.99754 0.123 54.021309 0.189 55.029114 5.529 55.934364 1.71 56.942184 0.879 56.979382 12.713 57.934685 1.632 58.932613 0.548 58.997791 1.212 59.930122 4.818 59.990318 0.275 59.998657 0.118 60.93055 0.22 60.993912 0.522 61.010593 5.729 61.497898 0.098 61.927696 0.573 62.005875 0.237 62.018356 7.039 62.989838 20.082001 62.993633 0.395 63.006332 0.404 63.021706 0.281 63.989464 0.205 63.993305 0.19 63.997707 1.836 64.014153 0.891 64.985596 1.051 65.013412 2.126 66.02124 0.543 67.029083 0.825 68.024292 4.393 69.009735 0.492 69.974579 4.533 69.999062 1.998 70.499519 0.418 70.503029 0.516 70.957756 0.806 70.982399 0.461 70.997833 0.206 71.929176 0.553 71.990219 2.561 72.93708 6.794 74.953384 0.272 75.935226 0.494 75.999084 0.823 76.932747 0.366 77.00827 0.872 77.940712 0.361 78.013626 11.353 78.515244 0.35 79.004303 0.536 79.021095 9.951 80.009056 0.754 80.024292 9.064 81.016922 0.941 81.971741 0.23 81.974586 43.131001 81.976776 0.471 81.990463 0.486 82.039841 0.336 82.494324 0.352 82.979851 0.868 82.982376 0.143 83.480316 0.172 83.483788 1.729 83.984146 0.196 83.98774 0.44 83.990196 15.52 84.014786 0.386 84.959297 1.675 84.977219 0.114 84.985497 1.126 85.004379 0.179 85.960083 0.236 85.96711 1.198 86.00351 0.13 86.967903 0.137 87.001228 0.496 87.019966 0.617 87.906456 1.337 88.914268 0.141 88.968353 0.325 89.008461 0.096 89.939812 0.425 90.006279 0.795 90.947594 1.967 90.995506 3.794 91.495941 0.232 91.499428 6.493 91.98513 8.197 91.999847 0.908 92.024284 2.751 92.485535 1.161 92.489029 17.801001 92.491745 0.265 92.495392 0.215 92.91021 0.322 92.989418 1.994 92.992889 8.79 93.032127 0.397 93.493378 1.176 93.945938 0.333 94.943634 0.223 95.951286 0.276 96.985504 7.054 97.993317 0.193 99.001129 5.209 99.011246 4.417 99.511688 0.628 100.000763 36.512001 100.007637 0.587 100.016052 0.305 100.501259 2.367 100.504601 82.288002 100.507774 0.443 100.509781 0.155 100.511871 1.109 100.516403 0.852 100.520081 0.819 100.914291 0.295 100.990417 0.658 101.005112 9.434 101.494331 1.645 101.506752 0.333 101.994682 0.177 101.998245 10.081 102.498596 0.983 102.929932 0.976 102.969826 2.645 102.999237 0.225 103.007629 0.238 103.493156 0.119 103.902321 0.096 103.97068 0.414 103.977699 0.522 103.996964 0.216 104.501167 0.211 105.917046 0.476 107.035194 10.684 107.474037 0.288 107.950409 0.197 108.016357 85.376999 108.023895 1.052 108.029716 1.076 108.033401 0.717 108.038918 0.346 108.51696 10.418 108.985512 24.396 108.987839 0.13 108.989868 0.19 109.006027 1.187 109.018578 0.24 109.050827 1.649 109.506577 0.183 109.509972 4.639 109.512253 0.106 110.01046 0.559 110.519226 0.34 110.920876 0.357 111.50882 0.9 112.012619 1.908 112.513435 0.309 113.990234 0.287 115.024185 0.446 116.479652 0.274 116.909187 0.61 117.02179 2.26 117.522354 0.391 117.916985 0.461 119.001175 0.585 119.524368 5.686 120.002068 0.106 120.02507 0.907 120.940498 0.873 120.980423 3.027 121.501564 1.358 121.980453 0.228 121.98819 0.695 122.002632 0.288 123.991386 2.016 123.996429 4.046 124.492165 0.254 124.99102 0.322 125.004204 0.142 125.490616 0.731 125.94442 0.111 125.989647 1.735 126.012047 31.059 126.488602 0.971 126.987656 0.431 129.013306 0.735 130.002197 0.316 130.506393 45.869999 130.515671 0.473 130.524246 0.36 130.528717 0.306 131.007156 7.237 131.032043 0.308 133.988449 0.399 134.046127 48.411999 134.048447 0.634 134.052124 0.398 134.919876 1.565 134.956146 2.605 134.99472 0.922 135.927658 0.755 137.01181 1.081 137.497589 0.385 137.917923 0.344 138.01239 0.15 138.018127 23.193001 138.027588 0.332 138.518936 3.599 138.915619 0.369 138.951187 0.29 138.991089 0.524 139.923691 0.68 140.931595 0.732 142.007111 0.135 142.01445 2.256 142.515549 0.313 144.987946 1.072 145.488983 0.219 146.481491 0.638 148.480347 0.297 148.978394 0.516 149.526276 1.083 149.715439 0.31 149.717453 0.259 150.951187 4.826 150.995926 0.2 150.998062 0.186 151.001663 0.77 151.007339 100.0 151.014603 0.637 151.016663 0.272 151.020676 0.135 151.952438 0.309 151.999069 1.982 152.93045 0.265 152.966904 1.347 153.93866 0.309 153.959625 0.598 154.947266 0.965 155.022339 0.424 155.929901 0.231 155.954941 3.158 155.992783 0.287 156.490479 0.226 157.95166 0.43 158.942017 0.396 167.954529 0.308 168.034058 72.487 168.067841 0.483 168.961945 3.813 169.018524 0.504 170.952637 0.437 170.979065 0.357 171.959854 0.838 172.958237 0.959 173.524979 0.158 173.526505 0.11 173.957184 0.247 178.946442 1.469 END IONS BEGIN IONS TITLE=CCMSLIB00010137227 PEPMASS=168.034 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=MCE-DRUG NAME=Tioguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=S)c2c(nc[nH]2)[nH]1 INCHI=InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=WYWHKKSPHMUBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137227 SCANS=7503 40.98724 0.282 43.029015 4.058 44.979286 4.859 45.033421 0.392 45.987103 2.106 46.99493 8.82 47.966457 0.283 48.002769 0.75 48.990685 0.681 55.028957 1.026 55.93428 2.003 56.942097 1.029 56.979221 0.41 57.934669 1.912 58.932602 0.642 58.997711 0.687 59.930096 5.643 60.93055 0.258 60.993942 0.41 61.010529 6.71 61.927677 0.671 62.005875 0.277 62.018349 8.245 62.989773 23.521 62.993633 0.462 63.006332 0.474 63.021706 0.329 63.989464 0.24 63.997643 1.576 64.014153 1.044 64.985596 1.231 67.029137 0.322 68.024101 0.257 69.009872 0.577 69.974403 0.334 69.998985 2.043 70.957726 0.944 71.929054 0.648 71.990097 1.218 72.936974 3.644 74.953384 0.319 75.935226 0.578 76.932747 0.429 77.008217 1.021 77.940712 0.423 78.013382 13.297 78.51535 0.285 79.004204 0.575 79.021065 11.655 80.009056 0.884 80.024269 1.932 81.016922 1.103 81.974464 3.0 81.990501 0.569 82.03978 0.318 82.494446 0.412 82.979767 0.321 83.483772 1.26 83.989845 2.704 84.959328 0.345 87.001297 0.311 87.019814 0.497 88.968353 0.38 89.939674 0.274 90.006325 0.932 90.947563 2.303 90.995483 4.444 91.499413 7.605 91.985085 2.939 91.999863 1.064 92.024239 3.071 92.488968 13.542 92.495392 0.252 92.91021 0.377 92.992844 10.296 93.032066 0.378 93.493378 1.378 93.945938 0.39 94.943634 0.261 95.951286 0.324 96.985443 1.126 99.001083 2.779 99.011261 5.173 99.511787 0.736 100.00074 42.765999 100.007637 0.688 100.016052 0.358 100.504539 96.382004 100.511871 1.299 100.516403 0.998 100.520081 0.959 101.00515 11.05 101.494308 1.486 101.506752 0.39 101.998199 11.808 102.498581 1.152 102.969711 1.286 103.007629 0.279 103.977722 0.348 103.996819 0.253 104.501167 0.248 107.035179 11.736 107.474037 0.338 108.01635 100.0 108.023895 1.232 108.029716 1.26 108.033401 0.84 108.038918 0.405 108.517006 12.202 108.985481 6.785 109.005989 1.39 109.018578 0.281 109.050812 1.932 109.509941 5.433 110.010506 0.629 110.519226 0.398 110.920876 0.418 111.508827 1.054 112.012604 2.235 112.513435 0.362 113.990234 0.336 115.024185 0.522 116.479652 0.321 116.909195 0.715 117.021797 2.647 117.522354 0.457 119.001228 0.286 119.524368 6.659 120.02507 1.063 120.940483 0.761 120.980415 3.546 121.501564 1.591 121.979881 0.267 121.988167 0.814 122.002632 0.338 123.991386 2.362 123.996429 1.521 124.492165 0.298 124.99102 0.377 125.490616 0.856 125.989647 2.032 126.012047 10.427 126.488602 1.138 126.987656 0.505 129.013306 0.86 130.002197 0.37 130.506393 53.727001 130.515671 0.554 130.524246 0.421 130.528717 0.359 131.007156 8.476 131.032043 0.361 133.988663 0.346 134.046188 19.309999 134.919876 1.833 134.956146 3.052 134.99472 1.08 137.011841 1.266 137.497589 0.451 137.917923 0.403 138.018127 27.166 138.027588 0.388 138.518936 4.215 138.915619 0.433 138.951172 0.34 138.991119 0.613 139.923691 0.797 140.931595 0.857 142.01445 2.643 142.515549 0.367 144.987946 1.256 145.488983 0.256 146.481491 0.747 148.480347 0.348 148.978394 0.604 149.526276 1.269 149.714218 0.348 150.951187 5.652 151.007416 39.007 151.952438 0.361 151.9991 2.322 152.93045 0.31 152.966904 1.578 153.938858 0.362 153.959625 0.7 154.947266 1.13 155.022339 0.497 155.929901 0.271 155.954941 3.698 155.992783 0.337 156.490479 0.264 157.95166 0.504 158.942017 0.463 167.954529 0.36 168.034058 84.902 168.067841 0.566 168.961945 4.467 169.018524 0.59 170.952637 0.512 170.979065 0.418 171.959854 0.982 172.958237 1.123 173.957184 0.29 178.946442 1.72 END IONS BEGIN IONS TITLE=CCMSLIB00010137228 PEPMASS=168.034 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=MCE-DRUG NAME=Tioguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=S)c2c(nc[nH]2)[nH]1 INCHI=InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=WYWHKKSPHMUBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137228 SCANS=7504 40.98724 0.445 43.029003 6.407 44.979279 7.671 45.033432 0.59 45.987087 3.325 46.994919 13.924 47.966457 0.447 48.002731 1.184 48.9907 1.075 55.028957 1.62 55.934273 3.162 56.942078 1.625 56.979221 0.648 57.934673 3.018 58.932602 1.014 58.997711 1.085 59.930088 8.908 60.93055 0.407 60.993942 0.647 61.010517 9.657 61.927677 1.06 62.005875 0.438 62.018333 9.428 62.989761 37.132999 62.993649 0.73 62.995647 0.694 63.006298 0.697 63.021694 0.494 63.989464 0.379 63.997616 2.487 64.01416 0.92 64.98558 1.745 67.029137 0.508 68.024101 0.406 69.00985 0.754 69.974403 0.527 69.998955 3.225 70.95768 1.49 71.92907 1.023 71.990082 1.922 72.936966 5.753 74.953384 0.504 75.935226 0.913 76.932747 0.677 77.008209 1.612 77.940773 0.634 78.013916 7.438 78.51535 0.45 79.004204 0.907 79.021057 10.381 80.024223 3.05 81.017311 0.41 81.974457 4.736 81.990547 0.899 82.03978 0.502 82.494507 0.454 82.979767 0.507 83.483749 1.989 83.989861 4.268 84.959328 0.544 87.001297 0.49 87.019814 0.785 88.968353 0.601 89.939674 0.432 90.947563 3.637 90.995476 7.015 91.499352 7.489 91.985085 4.639 91.999748 0.938 92.024246 4.847 92.488968 21.379 92.495392 0.397 92.91021 0.595 92.992821 16.254 93.032066 0.596 93.49334 2.175 93.945892 0.616 94.943634 0.412 95.951279 0.511 96.985397 1.777 99.001076 4.388 99.011238 0.651 100.00074 67.514999 100.007637 1.086 100.016052 0.565 100.504524 100.0 100.511925 1.254 100.519981 0.897 101.005112 12.114 101.494308 2.346 101.998215 18.641001 102.498604 1.818 102.969749 2.03 103.977638 0.428 103.996819 0.4 104.501167 0.391 107.035194 18.528 108.016411 7.187 108.516846 0.636 108.985481 10.711 109.005997 2.195 109.050873 1.105 109.509972 5.488 110.010712 0.658 110.921028 0.66 111.508888 1.663 112.012596 2.641 112.51326 0.436 116.909164 1.029 120.940529 1.141 120.980415 5.598 121.979881 0.422 121.988205 1.284 123.996445 2.402 126.012085 14.619 133.988663 0.546 134.046249 16.712 134.919952 1.926 134.956314 1.72 137.011765 1.311 138.915726 0.393 138.951065 0.537 138.991119 0.968 139.923798 1.084 140.931641 1.354 150.951324 1.988 151.007507 28.562 151.99913 3.665 155.955154 1.876 158.942001 0.731 168.034195 1.287 END IONS BEGIN IONS TITLE=CCMSLIB00010137229 PEPMASS=168.034 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=MCE-DRUG NAME=Tioguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=S)c2c(nc[nH]2)[nH]1 INCHI=InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=WYWHKKSPHMUBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137229 SCANS=7505 45.03339 0.36 46.994991 0.477 48.00275 0.508 61.010529 3.767 62.018345 4.157 62.989773 9.289 64.014214 0.686 64.985634 0.533 69.009926 0.302 78.013222 13.297 79.021065 11.655 80.009056 0.884 80.024628 0.291 81.016823 1.103 90.00647 0.932 91.499855 0.663 99.011528 2.189 99.511795 0.352 100.000664 0.49 100.504608 6.826 101.005142 0.656 108.016335 100.0 108.023918 1.232 108.029716 1.26 108.033356 0.84 108.038918 0.405 108.516983 12.202 109.018578 0.281 109.050842 0.378 109.509895 1.704 110.010193 0.255 110.519226 0.398 113.990234 0.336 115.024185 0.522 117.02179 2.647 117.522354 0.457 119.524361 6.659 120.02507 1.063 121.501564 1.591 122.002632 0.338 123.991386 2.362 124.492165 0.298 124.99102 0.377 125.490616 0.856 125.989647 2.032 126.012024 1.237 126.488602 1.138 126.987656 0.505 129.013306 0.86 130.002197 0.37 130.506393 53.727001 130.515671 0.554 130.524246 0.421 130.528717 0.359 131.007156 8.476 131.032043 0.361 134.046158 1.692 134.919861 0.363 134.956085 2.029 134.99472 1.08 137.01181 0.68 137.497589 0.451 138.018127 27.166 138.027588 0.388 138.518936 4.215 138.915543 0.277 142.01445 2.643 142.515549 0.367 144.987946 1.256 145.488983 0.256 146.481491 0.747 148.480347 0.348 148.978394 0.604 149.526276 1.269 149.714218 0.348 150.951172 5.652 151.007339 9.438 151.952438 0.361 152.966949 1.578 153.938858 0.362 153.959869 0.595 154.947266 1.13 155.022247 0.497 155.95488 3.252 155.992783 0.337 156.490479 0.264 157.951584 0.304 168.034042 84.902 168.067841 0.566 168.961914 4.467 170.952637 0.512 170.979065 0.418 171.959854 0.982 172.958237 1.123 173.957184 0.29 178.946442 1.72 END IONS BEGIN IONS TITLE=CCMSLIB00010137230 PEPMASS=168.034 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=MCE-DRUG NAME=Tioguanine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=S)c2c(nc[nH]2)[nH]1 INCHI=InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=WYWHKKSPHMUBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137230 SCANS=7506 43.029049 1.633 44.979309 1.423 45.03344 0.407 45.987125 1.344 46.994949 4.179 48.002819 0.743 48.990662 0.407 55.934311 0.528 56.942123 0.626 57.934662 0.875 59.930119 2.601 61.010536 6.962 62.018364 8.554 62.989784 19.254999 62.993607 0.281 63.006363 0.491 63.021713 0.342 63.997673 1.457 64.014107 1.083 64.985588 1.277 69.009857 0.598 69.9991 0.6 70.957809 0.506 71.929024 0.471 71.99015 0.361 72.936989 1.925 77.008232 0.274 77.940651 0.439 78.013329 6.476 79.02108 7.036 80.009048 0.564 80.024246 0.504 81.01696 0.345 81.974548 0.418 81.990433 0.343 82.494408 0.427 83.483849 0.328 83.989761 0.587 90.005989 0.417 90.947556 1.486 90.995491 2.523 91.499413 7.891 91.999924 1.104 92.024216 1.097 92.488953 2.989 92.992897 4.452 93.493484 0.445 93.946007 0.275 95.951302 0.33 96.985603 0.35 99.001106 0.926 99.011147 5.367 99.511787 0.764 100.000732 22.823 100.504547 100.0 100.511841 1.348 100.516403 1.035 100.520134 0.995 101.005173 11.465 101.506752 0.405 101.998177 5.541 102.498543 0.607 102.969582 0.367 103.007629 0.289 103.977783 0.361 107.035149 6.783 107.474037 0.35 108.016365 47.282001 108.023827 0.522 108.033493 0.397 108.517067 5.921 108.985474 3.091 109.005974 0.635 109.050789 2.004 109.509941 5.637 110.010498 0.653 110.920677 0.324 111.508713 0.558 112.012611 2.318 112.513573 0.376 116.479652 0.333 116.909218 0.742 117.021851 0.454 119.001228 0.296 119.524399 1.066 120.940445 0.79 120.9804 0.823 121.988106 0.568 123.996384 0.687 126.012016 10.818 134.046158 20.035 134.919815 1.902 134.956116 3.166 137.011917 1.313 137.917923 0.418 138.915604 0.449 138.951294 0.336 139.923599 0.827 140.931503 0.509 150.951172 3.393 151.007385 40.472 151.999023 0.687 152.93045 0.322 152.966797 0.554 153.959412 0.726 155.022522 0.28 155.929901 0.281 155.95491 3.837 157.951706 0.523 158.942047 0.392 167.954529 0.374 168.034119 9.408 168.962219 0.4 169.018524 0.613 END IONS BEGIN IONS TITLE=CCMSLIB00010137231 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137231 SCANS=7507 41.026085 0.099 41.0387 0.164 42.033932 0.077 46.519501 0.233 50.015156 0.331 51.022976 3.271 52.018234 0.226 53.038616 1.787 54.033768 0.694 56.049545 0.308 64.018211 1.396 66.033836 0.679 66.046371 0.111 67.041656 0.526 67.054169 0.105 69.044746 0.651 75.022858 0.243 76.018158 0.428 76.030701 0.255 77.013458 0.079 77.038551 1.581 78.033806 1.893 79.041634 0.485 79.054062 0.543 80.049332 0.463 81.044731 0.234 81.069679 1.165 82.028755 0.612 90.033829 0.194 91.029121 0.756 91.041641 0.13 92.03688 0.33 93.044708 6.71 94.040001 0.33 94.065048 0.193 95.049141 1.414 95.085304 0.257 96.044373 0.927 102.033829 0.154 103.029068 0.142 103.041611 1.132 104.036819 0.167 104.049469 7.27 105.040512 0.147 105.044716 21.264999 105.048294 0.237 105.057289 0.139 105.06974 0.212 106.039825 0.101 114.033829 0.489 117.044739 0.331 118.040001 12.066 118.042534 0.088 118.052513 0.868 120.044464 0.267 121.039665 0.1 122.096329 1.047 129.044678 1.355 130.04007 0.406 130.052567 1.326 131.060379 12.343 131.066162 0.117 132.055618 7.008 135.055374 0.178 136.050568 0.409 141.04483 0.253 142.0401 0.283 142.052643 0.292 143.047867 0.108 144.055634 0.739 149.7043 0.133 149.712158 0.181 149.716141 0.328 149.720016 0.201 149.726837 0.137 150.066223 0.584 156.055634 0.461 157.063492 8.634 158.058899 0.143 158.07132 6.918 159.055481 0.445 159.066544 23.025999 159.074295 0.178 171.066544 0.592 173.524094 0.208 173.526062 0.105 185.069824 0.116 186.062103 0.145 186.064758 0.244 186.067719 0.617 186.07753 100.0 186.085159 0.299 186.087357 0.686 186.090073 0.238 186.095657 0.107 198.077484 2.494 199.08551 0.117 307.166809 17.108 END IONS BEGIN IONS TITLE=CCMSLIB00010137232 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137232 SCANS=7508 54.033714 2.086 79.054031 1.632 80.049202 1.393 81.069679 3.501 93.044525 3.82 94.065071 0.579 95.085304 0.772 104.049309 1.141 105.044647 1.513 105.069672 0.636 118.039978 1.181 118.052353 0.633 122.096329 2.201 129.04451 1.168 131.060349 8.532 132.055573 2.959 136.050552 0.54 150.066177 1.628 157.063461 6.782 158.071274 5.931 159.066574 19.018999 173.524597 0.496 186.077606 100.0 198.077545 4.018 307.166809 51.424 END IONS BEGIN IONS TITLE=CCMSLIB00010137233 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137233 SCANS=7509 54.03371 2.736 79.054062 2.141 80.049294 1.827 81.069679 4.592 93.044548 5.011 95.085419 1.012 104.049309 1.497 105.044647 1.985 105.069672 0.834 118.039978 1.549 118.052353 0.831 122.097092 0.828 129.04451 1.532 131.060349 11.191 132.055573 3.881 136.050552 0.709 150.066177 2.135 157.063477 8.896 158.07132 7.778 159.066605 24.945 173.524261 0.628 186.077698 100.0 198.07756 5.271 END IONS BEGIN IONS TITLE=CCMSLIB00010137235 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137235 SCANS=7511 54.033722 1.338 79.053986 0.988 80.049065 0.916 81.069679 2.51 93.044441 1.079 94.065071 0.579 95.085167 0.618 122.096107 2.201 131.060394 1.487 157.063324 1.416 158.071106 1.594 159.066513 8.857 173.524933 0.496 186.077576 100.0 198.07753 2.648 307.167572 7.131 END IONS BEGIN IONS TITLE=CCMSLIB00010137236 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137236 SCANS=7512 54.03371 2.736 79.054062 2.141 80.049294 1.827 81.069695 4.592 93.044579 5.011 95.085419 1.012 104.049309 1.497 105.044647 1.985 105.069672 0.834 118.039978 1.549 118.052353 0.831 122.097092 0.828 129.04451 1.532 131.060333 11.191 132.055573 3.881 136.050552 0.709 150.066177 2.135 157.063507 8.896 158.071304 7.778 159.066605 24.945 186.077698 100.0 198.077606 5.271 END IONS BEGIN IONS TITLE=CCMSLIB00010137238 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137238 SCANS=7514 54.033722 1.338 79.053986 0.988 80.049065 0.916 81.069679 2.51 93.044441 1.079 94.065071 0.579 95.085167 0.618 122.096146 2.201 131.060394 1.487 157.063324 1.416 158.071106 1.594 159.066498 8.857 186.077545 100.0 198.07753 2.648 307.167511 7.131 END IONS BEGIN IONS TITLE=CCMSLIB00010137239 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137239 SCANS=7515 42.033794 1.137 44.049332 15.027 50.015144 2.18 51.022968 6.352 53.038651 0.508 54.033825 0.492 55.053982 1.387 56.049187 1.229 63.022926 4.18 65.038605 0.891 70.064743 3.951 74.015076 7.14 75.022911 6.418 76.030731 6.718 77.038574 9.234 78.046387 10.982 81.044655 0.572 82.994934 0.455 84.95932 4.247 86.015114 0.948 87.022911 5.097 88.018211 0.448 89.038574 2.445 90.04644 0.933 91.054184 1.869 92.036858 1.15 92.049126 3.245 95.049149 8.193 98.005867 1.097 98.015099 8.518 99.022919 4.362 100.030746 3.004 101.038589 0.646 102.046402 19.584 103.054237 1.438 105.044754 1.906 106.064964 1.155 110.015099 2.048 111.022926 3.35 113.038567 2.366 114.033813 0.666 115.054199 2.48 117.070152 0.998 119.049187 1.129 122.015099 2.656 123.022942 2.486 124.030777 1.905 125.016655 5.99 125.038582 1.702 126.04641 6.777 127.012642 1.125 127.054245 6.601 128.049591 1.272 128.062042 64.213997 128.064331 0.56 128.067566 0.447 129.044815 1.055 129.069839 29.041 130.06514 4.221 130.077393 4.333 134.015106 0.66 135.02298 0.749 137.038666 2.896 138.033844 0.955 138.046402 1.816 139.054276 3.473 140.0495 4.96 141.05722 0.444 142.065125 1.073 143.072571 1.285 145.064865 4.551 147.080109 5.154 148.030823 0.528 149.038681 1.207 149.706223 0.672 149.710205 1.091 149.712616 1.011 149.715973 2.007 149.717789 0.998 149.720856 1.129 149.728882 0.64 150.046478 10.332 151.041458 0.523 151.054291 13.238 152.049591 1.852 152.062103 35.794998 153.044846 1.812 153.057312 2.347 153.069901 11.14 154.065018 2.919 155.060318 2.555 156.080292 10.555 157.075729 3.701 159.985245 5.11 161.038712 5.115 161.982208 4.418 162.046463 1.839 163.049118 1.036 163.054321 7.921 164.049576 8.064 164.062134 1.67 165.0448 0.838 165.057373 1.467 165.069962 1.055 166.065399 0.608 169.064957 17.985001 170.060196 4.034 171.055435 0.599 173.522476 0.936 173.524277 1.418 174.046555 3.153 175.041809 2.01 175.054474 1.835 176.049652 0.819 176.062256 5.198 177.045166 0.6 177.05751 14.185 177.070068 3.009 178.052658 0.457 178.065308 21.431 178.078018 2.548 179.060577 7.513 179.073212 4.932 179.085709 1.949 180.055771 1.048 180.06871 0.927 180.080902 78.373001 180.983597 1.944 181.075958 3.152 181.088882 1.043 182.98024 1.05 185.038712 0.958 186.046616 0.883 187.041901 0.755 187.054413 5.184 188.049652 8.266 188.062286 1.702 189.057449 3.747 189.070023 9.25 190.065247 17.559 191.060501 3.092 191.073059 10.875 192.068207 8.841 192.080978 0.769 192.083313 1.298 193.064957 0.99 193.075531 1.958 193.101807 1.011 194.060196 2.146 195.055481 1.82 195.090881 2.011 196.075882 0.851 198.046585 1.988 199.041656 0.742 199.054337 1.01 200.06221 4.333 201.05751 6.474 201.070068 1.026 202.065323 2.625 202.077911 2.802 203.060577 6.382 203.073181 6.479 203.085587 1.517 204.055939 0.691 204.068497 5.171 204.081009 27.448 205.065033 0.646 205.067398 0.515 205.076218 100.0 205.088699 21.466 206.084076 27.912001 206.096649 6.328 207.068085 0.625 207.091675 12.814 207.104477 0.613 208.099258 2.137 212.04982 0.709 213.057587 0.905 214.065414 5.329 215.060684 3.919 215.073227 0.994 215.085861 0.477 216.068497 12.066 216.081055 4.677 217.076553 4.079 217.088913 6.485 218.083572 1.53 218.097092 1.491 219.091736 5.447 220.111389 4.597 223.086243 1.916 229.077347 1.509 230.082977 1.153 230.09549 0.907 231.091858 6.859 232.099426 7.153 233.106689 2.329 235.085861 2.326 236.093689 2.423 245.107269 4.765 247.122742 4.833 248.129272 2.135 248.132034 1.346 252.089233 2.527 253.096649 0.964 265.097351 4.428 276.148285 1.299 279.111877 1.287 293.127625 0.961 304.144897 2.827 320.961517 1.858 321.171082 11.662 322.15506 94.797997 END IONS BEGIN IONS TITLE=CCMSLIB00010137240 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137240 SCANS=7516 42.033794 1.199 44.049332 15.852 55.053982 1.463 56.049187 1.296 70.064743 4.168 84.95932 4.48 91.054153 1.971 92.049126 3.423 106.064964 1.219 115.054092 2.617 117.070152 1.053 125.016556 6.319 128.061844 8.675 129.06958 8.74 130.065125 1.28 130.077255 4.571 142.065125 1.132 143.072571 1.355 145.064911 2.862 147.080109 5.437 149.710205 1.151 152.062119 1.716 153.069885 2.187 154.064774 2.814 155.060181 1.88 156.080292 11.134 157.075729 3.904 159.985245 5.391 161.982208 4.661 163.049118 1.093 173.525375 1.496 178.065018 3.358 178.078323 1.715 179.073532 1.206 180.080643 23.992001 180.983597 2.051 181.075455 1.88 182.98024 1.108 190.064804 1.136 191.072998 1.416 192.06778 4.142 192.083313 1.369 193.075531 2.065 193.101807 1.066 195.090881 2.121 202.078079 1.334 203.085587 1.6 204.081024 3.989 205.076065 23.489 206.083908 7.564 207.09137 13.517 208.098862 2.255 217.077042 2.352 218.08313 1.614 218.097305 1.573 219.09166 5.746 220.111389 4.849 223.086243 2.021 229.077347 1.592 230.082977 1.217 230.09549 0.957 231.091858 7.236 232.099426 7.545 233.106689 2.457 235.085861 2.454 236.093689 2.556 245.107269 5.026 247.122742 5.099 248.129272 2.252 248.132034 1.42 252.089233 2.666 253.096649 1.016 265.097351 4.671 276.148285 1.37 279.111877 1.358 293.127625 1.013 304.144897 2.983 320.961517 1.96 321.171082 12.302 322.15506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137241 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137241 SCANS=7517 44.049217 28.099001 55.05381 5.506 56.049187 4.877 70.064598 15.68 84.959167 16.851999 91.054123 3.92 92.048843 9.484 106.064659 3.936 125.016289 15.109 128.061249 5.654 129.069214 11.996 130.065033 3.385 130.076859 11.803 142.064514 3.973 143.072144 5.098 147.079697 14.062 154.064117 5.787 156.080048 41.887001 157.075287 8.305 159.985107 20.280001 161.982025 17.534 163.049118 4.111 173.524841 5.629 178.078033 3.929 180.080215 72.067001 181.075012 7.072 192.06723 8.704 193.074966 5.573 195.090881 7.981 203.084946 5.872 204.080261 3.732 205.075546 57.377998 206.083267 16.514 207.091049 50.849998 208.098831 8.482 218.096268 5.25 219.090836 9.228 220.111008 18.243 223.086243 7.604 230.09549 3.598 231.091339 14.974 232.098953 28.385 233.106308 9.242 235.085861 9.232 236.093689 9.616 245.106583 18.908001 247.12236 19.181 248.129272 8.472 252.088669 10.029 253.096649 3.824 265.096832 10.911 276.148285 5.154 279.111877 5.107 293.127625 3.812 304.144196 11.22 322.154602 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137242 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137242 SCANS=7518 149.710205 1.151 159.985092 2.241 161.982162 1.82 173.525986 1.321 180.983597 2.051 182.98024 1.108 304.146271 1.508 320.961517 1.96 321.171082 12.302 322.155151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137243 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137243 SCANS=7519 42.033794 4.998 44.049389 66.072998 55.054176 5.349 70.064919 14.596 84.959503 16.128 91.054169 8.216 92.049339 14.266 106.065224 5.08 115.054092 10.906 117.070152 4.388 125.016724 26.336 128.061951 36.159 129.069702 36.428001 130.065186 5.335 130.07753 19.052 142.065689 4.719 143.073059 5.037 145.064911 11.927 147.080383 22.663 152.062119 7.153 153.069885 9.115 154.065125 11.728 155.060181 7.837 156.080688 29.531 157.075989 16.274 159.985931 6.435 161.982712 8.092 178.065018 13.996 178.078506 7.147 179.073532 5.026 180.080994 100.0 181.076019 6.116 190.064804 4.737 191.072998 5.902 192.068085 17.264 192.083313 5.708 193.075943 8.608 193.101807 4.444 202.078079 5.559 203.086197 6.67 204.081207 16.628 205.076385 97.906998 206.08429 31.528 207.092209 20.893 208.098907 4.377 217.077042 9.802 218.08313 6.727 218.098221 6.558 219.092026 23.948999 220.112091 10.806 229.077347 6.635 230.082977 5.071 231.092148 30.159 232.100067 23.603001 233.107422 5.319 245.108093 17.23 247.12352 10.681 248.132034 5.918 252.090271 6.117 265.097687 19.469999 322.155701 11.268 END IONS BEGIN IONS TITLE=CCMSLIB00010137244 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137244 SCANS=7520 44.049191 28.099001 55.05381 5.506 56.049187 4.877 70.064598 15.68 84.959076 16.851999 91.054123 3.92 92.048843 9.484 106.064659 3.936 125.015976 15.109 128.061249 5.654 129.069214 11.996 130.065033 3.385 130.076859 11.803 142.064514 3.973 143.072144 5.098 147.079697 14.062 154.064117 5.787 156.079941 41.887001 157.075287 8.305 159.984833 20.280001 161.981689 17.534 163.049118 4.111 173.524841 5.629 178.078033 3.929 180.080017 72.067001 181.075012 7.072 192.06723 8.704 193.074966 5.573 195.090881 7.981 203.084946 5.872 204.080261 3.732 205.075302 57.377998 206.08316 16.514 207.090881 50.849998 208.098831 8.482 218.096268 5.25 219.090836 9.228 220.110809 18.243 223.086243 7.604 230.09549 3.598 231.091339 14.974 232.098755 28.385 233.106308 9.242 235.085861 9.232 236.093689 9.616 245.106583 18.908001 247.122055 19.181 248.129272 8.472 252.088669 10.029 253.096649 3.824 265.096832 10.911 276.148285 5.154 279.111877 5.107 293.127625 3.812 304.144196 11.22 322.154266 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137245 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137245 SCANS=7521 149.710205 1.151 159.985092 2.241 161.982162 1.82 173.526093 1.269 180.983597 2.051 182.98024 1.108 304.146271 1.508 320.96106 1.96 321.171112 12.302 322.155151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137246 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137246 SCANS=7522 42.033794 4.998 44.049385 66.072998 55.054176 5.349 70.064919 14.596 84.95948 16.128 91.054169 8.216 92.049339 14.266 106.065224 5.08 115.054092 10.906 117.070152 4.388 125.016685 26.336 128.061951 36.159 129.069733 36.428001 130.065186 5.335 130.07753 19.052 142.065689 4.719 143.073059 5.037 145.064911 11.927 147.080383 22.663 152.062119 7.153 153.069885 9.115 154.065125 11.728 155.060181 7.837 156.080734 29.531 157.075989 16.274 159.985931 6.435 161.982712 8.092 178.065018 13.996 178.078506 7.147 179.073532 5.026 180.080963 100.0 181.076019 6.116 190.064804 4.737 191.072998 5.902 192.068115 17.264 192.083313 5.708 193.075943 8.608 193.101807 4.444 202.078079 5.559 203.086197 6.67 204.081207 16.628 205.07634 97.906998 206.084213 31.528 207.092209 20.893 208.098907 4.377 217.077042 9.802 218.08313 6.727 218.098221 6.558 219.092056 23.948999 220.112091 10.806 229.077347 6.635 230.082977 5.071 231.092163 30.159 232.100021 23.603001 233.107422 5.319 245.108093 17.23 247.12352 10.681 248.132034 5.918 252.090271 6.117 265.097687 19.469999 322.155701 11.268 END IONS BEGIN IONS TITLE=CCMSLIB00010137247 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnccc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137247 SCANS=7523 41.038677 1.703 42.033932 0.074 44.013062 0.663 50.015175 0.284 51.022972 6.866 52.018208 0.869 52.030701 0.189 53.03849 20.834999 53.041405 0.59 53.044392 0.241 54.033772 0.263 65.993332 0.246 67.041656 0.477 68.049461 3.817 78.033791 5.711 79.041595 1.119 80.043335 0.241 80.049309 65.259003 80.05484 0.818 80.057755 1.077 80.060181 0.604 80.063469 0.288 81.016846 0.318 82.020317 0.242 95.060364 0.349 96.03968 0.09 96.044373 52.856998 96.047302 0.533 96.050423 0.21 105.044693 1.106 106.028664 1.309 123.055199 100.0 123.063843 1.276 123.076363 0.771 123.082626 0.328 124.039322 1.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137248 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnccc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137248 SCANS=7524 44.013062 0.663 51.02285 1.659 52.018101 0.552 52.030567 0.189 53.03849 20.834999 53.041405 0.59 53.044392 0.241 54.033772 0.263 65.993332 0.246 68.049324 0.958 78.033676 4.259 79.041573 1.119 80.043335 0.241 80.049309 65.259003 80.05484 0.818 80.057755 1.077 80.060181 0.604 80.063469 0.288 81.016846 0.318 82.020317 0.242 95.060234 0.297 96.04425 18.931 96.05069 0.21 105.044563 0.442 106.02861 1.309 123.055199 100.0 123.063843 1.276 123.076363 0.771 123.082626 0.328 124.039322 1.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137249 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnccc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137249 SCANS=7525 44.013046 1.425 51.022835 3.564 52.018101 1.186 52.030567 0.406 53.038483 44.764999 53.041405 1.267 53.042873 0.826 53.044392 0.517 54.033752 0.566 65.993309 0.419 68.049301 2.058 78.033661 9.151 79.041489 2.405 80.049286 100.0 80.054924 1.349 80.057739 1.629 80.060158 1.059 95.060081 0.271 96.04422 38.080002 96.050728 0.452 105.044487 0.534 106.028351 0.615 123.055222 4.06 124.039597 0.309 END IONS BEGIN IONS TITLE=CCMSLIB00010137250 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnccc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137250 SCANS=7526 53.038578 0.151 78.033798 0.238 79.042152 0.186 80.049316 12.093 80.054764 0.143 80.057686 0.196 81.016846 0.318 82.020317 0.242 96.044266 3.563 106.028648 1.025 123.055191 100.0 123.063843 1.276 123.076363 0.771 123.082626 0.328 124.039291 1.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137251 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnccc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137251 SCANS=7527 44.013081 0.731 51.022923 0.581 53.038506 12.478 53.041401 0.325 53.042824 0.209 54.033806 0.258 65.993355 0.376 68.049355 1.238 78.033684 5.308 79.041534 0.838 80.043335 0.37 80.049316 100.0 80.054794 1.254 80.057785 1.65 80.060196 0.926 80.063469 0.441 95.060303 0.455 96.044281 29.009001 96.050644 0.283 105.044601 0.677 106.028633 2.006 123.05526 21.129 124.039322 1.503 END IONS BEGIN IONS TITLE=CCMSLIB00010137252 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137252 SCANS=7528 44.017803 0.112 44.269249 0.05 48.025524 0.282 50.015186 0.08 51.022976 1.448 52.030781 0.068 53.038624 0.29 54.033871 0.126 55.017887 0.278 57.033607 0.054 63.022934 0.164 65.038567 2.814 66.046432 0.07 75.022903 0.053 76.030746 0.321 77.038567 2.886 78.046387 0.951 79.041634 0.082 79.054214 3.429 80.049446 0.098 81.033562 0.052 87.022934 0.069 89.038567 0.453 90.046394 0.675 91.054214 9.5 91.05677 0.129 92.025719 0.071 92.049438 0.306 92.062065 0.339 93.069885 0.715 94.041313 0.151 95.049133 2.895 96.044434 0.061 96.05703 0.077 98.015076 0.087 101.038574 0.19 102.046417 0.796 103.041618 0.678 103.054207 2.707 104.049446 0.622 104.062057 0.642 105.033501 0.579 105.044724 0.473 105.057281 0.974 105.069855 2.272 106.041298 0.566 106.065155 0.15 107.049156 3.367 107.085556 0.062 108.056946 0.09 109.064789 0.052 115.041588 0.053 115.05426 0.336 116.049484 0.213 116.062164 0.07 117.057281 4.671 117.059654 0.057 118.041344 0.887 118.062714 0.055 118.065125 5.292 118.067337 0.067 119.036667 0.079 119.049156 1.657 119.07299 1.734 120.04435 0.117 120.056992 0.887 120.080803 0.43 121.064804 4.128 122.072662 0.53 123.080452 0.108 124.052017 0.069 128.049423 0.099 128.062103 0.16 129.033463 0.523 129.057312 0.362 129.069931 0.086 130.062286 0.057 130.06517 5.904 130.067596 0.077 131.03656 0.819 131.04921 1.536 131.073013 21.007 131.07547 0.245 131.078552 0.177 132.044434 0.179 132.057022 0.117 132.080856 0.259 133.028488 0.096 133.052246 7.017 133.054703 0.102 133.064804 0.949 134.060104 0.742 134.072647 2.237 135.044098 4.487 135.080475 0.55 136.052124 0.149 136.075714 0.143 139.075516 0.071 143.049194 0.111 144.057068 0.089 145.052231 0.25 145.064865 0.122 146.060074 6.722 146.062744 0.081 146.07132 0.405 147.044128 0.294 147.067932 4.592 147.07077 0.071 148.039383 0.422 148.052002 0.738 148.068695 0.167 148.072327 0.052 148.075714 28.044001 148.078217 0.45 148.08226 0.195 149.047134 0.114 149.059769 1.406 149.083618 0.098 149.710632 0.051 149.713623 0.146 149.716187 0.196 149.719177 0.087 149.722458 0.083 150.046463 0.177 150.053757 0.118 150.067581 9.435 151.039017 0.268 151.075394 1.194 152.062134 0.154 157.028412 0.173 158.060135 0.31 158.0728 0.241 159.031464 0.233 159.044159 0.169 159.067963 5.071 160.039383 0.42 160.075821 1.827 161.047226 0.617 161.083603 0.56 162.055099 0.431 162.091431 0.082 163.054352 0.157 163.062881 1.519 164.06218 0.071 164.08342 0.118 164.107193 0.11 165.054718 0.069 165.070023 0.225 165.083054 0.096 165.091156 20.669001 165.099411 0.153 165.107681 0.108 169.065033 0.058 172.039383 0.136 173.517868 0.116 173.521637 0.089 173.523987 0.168 173.526489 0.116 174.046448 0.057 174.055161 9.176 174.067734 0.21 175.0392 0.065 175.062988 0.642 175.075668 0.104 176.052902 0.115 176.059067 0.146 176.062408 0.346 176.063751 0.097 176.066055 0.136 176.070801 48.145 176.079102 0.268 176.082581 0.124 176.08847 0.125 177.042221 0.084 177.069702 0.1 177.078629 17.958 177.087677 0.142 177.091034 0.202 178.077866 0.225 187.054428 0.2 188.062195 0.102 189.070068 0.672 189.078491 0.224 189.091248 0.784 190.06543 0.16 190.078064 0.152 190.086441 4.963 191.073105 0.231 191.085709 0.093 191.094147 0.084 192.061554 0.218 192.065796 2.016 192.070023 0.237 192.082306 0.096 192.085632 0.061 192.088867 0.171 192.09169 0.705 192.093781 0.441 192.102036 100.0 192.105743 1.627 192.110016 0.466 192.11232 0.748 192.115387 0.31 192.118011 0.125 192.120926 0.092 192.136078 0.055 192.143219 0.241 200.062271 0.208 201.070648 0.058 202.077911 0.165 204.101852 0.226 205.110107 0.32 293.118469 0.2 308.137421 0.161 312.160431 0.126 322.143097 0.137 340.155151 0.3 356.185913 15.899 END IONS BEGIN IONS TITLE=CCMSLIB00010137253 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137253 SCANS=7529 79.054031 0.991 91.0541 0.347 103.054031 0.776 105.06974 2.945 107.049049 0.542 118.041229 0.546 119.049034 0.299 120.05687 0.48 121.064674 0.802 131.072906 1.957 133.064728 1.8 134.072617 1.511 135.044098 1.383 135.080414 0.743 136.052124 0.381 147.068024 0.601 148.053238 0.292 148.075714 5.829 149.059357 0.303 150.053757 0.302 150.067535 9.146 151.075363 1.975 158.072937 0.383 159.067947 2.411 160.075882 0.947 161.083511 0.601 163.062057 0.285 165.091171 20.917999 165.107681 0.276 173.517868 0.298 173.526703 0.298 174.054688 0.359 176.052902 0.296 176.070908 10.534 176.08847 0.32 177.078766 14.691 189.091476 0.753 190.086472 2.822 192.061554 0.559 192.070023 0.607 192.102127 100.0 192.143219 0.618 204.101852 0.579 205.110107 0.82 293.118469 0.513 308.137421 0.414 312.160431 0.323 322.143097 0.35 340.155151 0.769 356.185913 40.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010137254 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137254 SCANS=7530 79.054031 1.289 91.0541 0.452 103.054031 1.009 105.069748 3.833 107.049049 0.705 118.041229 0.711 119.049034 0.389 120.05687 0.624 121.064674 1.044 131.072906 2.547 133.064743 2.342 134.072632 1.967 135.043991 1.8 135.080475 0.967 136.052124 0.496 147.068024 0.782 148.053238 0.38 148.075714 7.586 149.059357 0.394 150.053757 0.393 150.067551 11.904 151.075424 2.057 158.072937 0.498 159.068008 3.138 160.075882 1.232 161.083511 0.783 163.062057 0.371 165.091202 11.923 165.107681 0.359 173.518326 0.352 174.054688 0.467 176.052902 0.385 176.070908 13.709 176.08847 0.416 177.078751 19.120001 189.091827 0.392 190.086517 3.673 192.062393 0.61 192.069778 0.79 192.102158 100.0 192.142776 0.56 205.110229 0.499 340.154877 0.539 END IONS BEGIN IONS TITLE=CCMSLIB00010137255 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137255 SCANS=7531 165.091187 6.977 173.517441 0.732 190.086182 0.794 192.102127 37.217999 356.185883 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137256 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137256 SCANS=7532 105.069717 1.151 133.064682 0.862 134.072586 0.451 135.044556 0.319 135.080322 0.482 148.075745 0.594 150.067505 6.452 151.075317 1.975 159.067535 0.35 165.091171 20.917999 173.526703 0.298 176.070847 1.45 177.078827 3.045 189.091324 0.753 190.086441 2.565 192.060852 0.559 192.070297 0.506 192.102127 100.0 192.143524 0.618 204.101852 0.579 205.110062 0.82 293.118469 0.513 308.137421 0.414 312.160431 0.323 322.143097 0.35 340.155334 0.769 356.186951 1.332 END IONS BEGIN IONS TITLE=CCMSLIB00010137257 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137257 SCANS=7533 79.054016 1.499 91.054008 0.534 103.054039 1.194 105.069756 3.583 107.048828 0.835 118.041267 0.841 119.049034 0.46 120.056847 0.552 121.064751 1.107 131.072891 3.013 133.064697 2.464 134.072571 2.327 135.04393 1.8 135.080399 1.145 147.068054 0.926 148.053238 0.45 148.075684 8.043 149.059372 0.463 150.053833 0.459 150.067535 12.164 151.075531 2.372 158.073044 0.466 159.067993 3.331 160.075928 1.126 161.083481 0.776 165.091187 11.791 174.054016 0.45 176.070923 13.646 176.08847 0.492 177.078705 19.131001 190.086517 3.919 192.102127 100.0 192.142746 0.663 205.11026 0.591 340.153656 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010137258 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137258 SCANS=7534 165.091187 6.977 173.517441 0.732 190.085907 0.779 192.102142 32.493999 356.185913 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137259 PEPMASS=356.186 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=MCE-DRUG NAME=Rotundine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137259 SCANS=7535 105.069748 1.067 133.064743 0.967 134.072525 0.472 135.044556 0.358 135.080185 0.515 148.075699 0.617 150.06749 6.741 151.075287 2.214 159.067535 0.393 165.091141 21.239 173.526703 0.335 176.070587 1.429 177.078766 3.029 189.091507 0.844 190.086456 2.798 192.060944 0.579 192.070251 0.532 192.102097 100.0 192.143433 0.626 204.101608 0.649 205.109955 0.919 293.118439 0.576 308.13736 0.464 322.143097 0.393 340.15564 0.862 356.186981 1.493 END IONS BEGIN IONS TITLE=CCMSLIB00010137260 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137260 SCANS=7536 41.026066 0.102 41.038654 0.292 42.033897 1.776 43.054295 0.09 44.013153 0.08 46.004147 0.227 50.015171 0.116 51.02298 3.507 52.01823 3.013 53.026043 0.123 53.038601 0.412 54.010048 0.198 54.033871 2.544 55.017879 0.341 55.054249 0.173 62.015114 0.423 63.022934 7.94 64.018173 2.843 65.038574 0.898 66.04641 0.26 67.041664 0.115 67.054176 0.535 68.013054 0.11 68.049438 0.829 69.069855 0.352 70.065094 0.405 72.983955 0.964 75.022911 0.132 76.018082 0.084 78.033813 25.709999 78.035858 0.438 79.054199 0.116 80.049438 1.231 81.033478 1.033 81.057281 0.217 82.028732 2.224 82.064972 0.096 85.064651 0.234 86.999489 0.07 87.994843 0.976 90.01049 0.188 90.033821 8.921 91.041656 0.794 92.049461 1.139 93.033539 0.124 93.057274 4.102 94.065063 0.996 95.049103 0.244 95.072823 0.54 96.044388 0.098 96.080681 8.245 96.083374 0.096 97.044785 0.11 98.999603 4.471 99.99485 0.254 101.015274 0.097 106.028748 0.463 106.065147 0.184 107.072845 0.194 108.044395 3.087 108.080597 0.203 109.052246 0.277 110.059982 0.144 110.096382 0.13 110.999603 0.208 111.994804 0.078 113.002678 27.573 113.007156 0.258 113.039711 0.069 115.989815 0.305 120.044388 0.514 120.080742 0.548 121.052216 0.158 122.096321 6.158 123.104111 0.209 124.039307 0.619 125.039497 0.277 126.010483 4.112 127.018394 0.112 127.989822 0.172 128.026123 2.679 128.106934 0.116 138.994507 0.148 140.106979 0.086 140.991165 0.171 140.997604 29.225 141.004074 0.238 144.021042 4.829 144.992615 0.09 149.71225 0.145 149.715286 0.341 149.718002 0.323 149.72113 0.108 153.071045 0.081 154.005417 3.478 154.029221 0.345 154.122528 0.493 156.021042 0.998 168.992676 2.105 173.518036 0.228 173.523895 0.299 173.526169 0.251 173.53006 0.213 183.977798 0.31 184.000717 0.15 184.003708 0.222 184.006348 0.641 184.008408 0.551 184.016113 100.0 184.025696 0.729 184.028687 0.261 184.03093 0.086 184.045807 0.249 184.054993 0.344 187.00322 7.976 234.129166 19.415001 234.142929 0.126 266.155457 0.701 283.182129 0.684 434.164459 0.344 466.190765 3.201 END IONS BEGIN IONS TITLE=CCMSLIB00010137261 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137261 SCANS=7537 67.054039 0.345 85.064484 0.434 90.0336 0.654 93.057083 1.283 94.064919 0.716 95.072601 0.903 96.080513 11.327 108.080452 0.419 113.002586 0.358 122.09626 3.2 123.103981 0.431 125.039391 0.571 126.010361 1.193 128.026001 1.489 140.997559 3.358 144.020844 1.994 154.005219 0.843 154.122131 0.337 156.020996 1.153 168.992798 0.892 173.518036 0.471 173.523361 0.617 173.526505 0.517 173.53006 0.439 183.977798 0.639 184.016174 100.0 184.045807 0.513 184.054993 0.711 187.003265 1.623 234.129364 20.593 266.155945 0.38 283.182434 0.944 434.164459 0.709 466.190765 6.606 END IONS BEGIN IONS TITLE=CCMSLIB00010137262 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137262 SCANS=7538 67.054039 0.345 85.064484 0.434 90.0336 0.654 93.057083 1.283 94.064919 0.716 95.072601 0.903 96.080505 11.327 108.080452 0.419 113.002586 0.358 122.09626 3.2 123.103981 0.431 125.039391 0.571 126.010361 1.193 128.026001 1.489 140.997559 3.358 144.020844 1.994 154.005219 0.843 154.122131 0.337 156.020996 1.153 168.992798 0.892 173.518387 0.471 173.53006 0.439 183.978195 0.639 184.016174 100.0 184.045792 0.513 184.055161 0.711 187.003265 1.623 234.129501 2.14 END IONS BEGIN IONS TITLE=CCMSLIB00010137263 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137263 SCANS=7539 96.080566 1.464 173.523361 0.685 173.526505 0.574 183.977341 0.626 184.016159 100.0 184.045822 0.504 184.054764 0.581 234.129395 22.889999 266.155945 0.423 283.182648 1.049 466.192108 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010137264 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137264 SCANS=7540 173.517624 0.988 184.016159 100.0 234.129272 27.790001 283.182098 1.559 434.164459 1.687 466.190552 15.72 END IONS BEGIN IONS TITLE=CCMSLIB00010137265 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137265 SCANS=7541 67.054039 0.345 85.064484 0.434 90.0336 0.654 93.057083 1.283 94.064919 0.716 95.072601 0.903 96.080513 11.327 108.080452 0.419 113.002586 0.358 122.096268 3.2 123.103981 0.431 125.039391 0.571 126.010361 1.193 128.026001 1.489 140.997589 3.358 144.020859 1.994 154.005219 0.843 154.122131 0.337 156.020981 1.153 168.992798 0.892 173.53006 0.439 183.978195 0.639 184.016174 100.0 184.045792 0.513 184.055161 0.711 187.003296 1.623 234.129639 2.14 END IONS BEGIN IONS TITLE=CCMSLIB00010137266 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137266 SCANS=7542 96.080566 1.464 173.523361 0.685 183.977341 0.626 184.016144 100.0 184.045822 0.504 184.054764 0.581 234.129364 22.889999 266.155945 0.423 283.182648 1.049 466.192108 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010137267 PEPMASS=466.19 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=MCE-DRUG NAME=cisapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1 INCHIAUX=DCSUBABJRXZOMT-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137267 SCANS=7543 184.016144 100.0 234.129211 27.790001 283.182098 1.559 434.164459 1.687 466.190216 15.72 END IONS BEGIN IONS TITLE=CCMSLIB00010137272 PEPMASS=804.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tacrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 INCHIAUX=QJJXYPPXXYFBGM-LFZNUXCKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137272 SCANS=7548 67.0541 25.586 69.033295 22.365 79.054016 35.193001 81.06958 19.959999 84.080551 100.0 91.054024 54.105999 93.069618 32.088001 95.048965 37.083 95.085304 22.124001 105.069717 55.189999 107.085342 37.639999 109.02829 88.012001 119.085419 39.909 128.070541 35.216999 130.086136 27.542 131.085312 25.757999 133.101044 21.584999 143.085464 28.41 145.101166 37.688 149.708755 18.422001 149.719879 21.731001 157.101822 19.768999 171.116898 24.969999 173.516113 29.636999 173.525497 57.869999 173.534409 19.374001 234.113083 32.375 266.102966 25.094999 END IONS BEGIN IONS TITLE=CCMSLIB00010137273 PEPMASS=804.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tacrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 INCHIAUX=QJJXYPPXXYFBGM-LFZNUXCKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137273 SCANS=7549 67.0541 25.586 69.033295 22.365 79.054016 35.193001 81.06958 19.959999 84.080559 100.0 91.054024 54.105999 93.069618 32.088001 95.048965 37.083 95.085304 22.124001 105.069717 55.189999 107.085342 37.639999 109.02829 88.012001 119.085419 39.909 128.070541 35.216999 131.085312 25.757999 133.101044 21.584999 143.085464 28.41 145.101166 37.688 149.708755 18.422001 149.719879 21.731001 157.101822 19.768999 171.116898 24.969999 END IONS BEGIN IONS TITLE=CCMSLIB00010137275 PEPMASS=804.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tacrolimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC INCHI=InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 INCHIAUX=QJJXYPPXXYFBGM-LFZNUXCKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137275 SCANS=7551 84.080521 58.921001 130.086136 47.592999 171.116898 30.068001 173.525497 100.0 234.113083 55.945 266.102966 43.365002 END IONS BEGIN IONS TITLE=CCMSLIB00010137279 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137279 SCANS=7555 40.911583 0.399 41.026081 0.417 41.038692 1.336 42.017216 0.219 42.03392 0.31 43.017952 0.208 45.773056 0.176 50.01519 1.547 51.023003 3.346 52.030857 0.468 53.038651 1.241 54.010132 0.163 54.033871 0.494 55.017941 0.466 55.02916 0.146 55.054283 9.394 57.033566 0.219 61.007256 0.185 62.015121 0.496 63.02298 3.991 64.018196 0.585 65.026047 1.114 65.03862 1.418 66.046463 0.139 67.05423 8.367 74.015137 2.981 75.022964 1.869 76.030785 2.55 77.038612 6.32 78.033829 2.427 78.046463 4.498 79.054192 6.825 80.049438 0.239 80.06208 0.286 81.044739 0.201 81.069778 31.499001 81.072212 0.416 81.074844 0.437 85.007164 0.173 86.015099 0.423 87.022949 2.726 88.018311 0.328 88.030785 1.282 89.038612 2.897 90.033951 0.263 90.04644 3.0 91.054245 1.626 93.069839 1.51 95.049171 5.863 95.085495 17.931 95.088638 0.177 96.044403 1.305 98.015121 2.448 99.022957 0.746 99.08033 1.353 100.030853 0.547 101.038651 0.239 102.046448 7.232 103.041687 1.779 103.054237 0.878 104.049492 2.07 105.044746 1.148 105.069878 2.134 106.052734 0.141 109.007309 0.325 110.015152 0.435 111.022957 1.053 113.038635 4.255 114.03392 0.864 114.046455 14.314 115.041702 0.993 115.05426 11.894 116.049515 1.724 116.062111 0.807 117.057335 4.248 117.069931 0.819 118.041313 0.223 119.049187 0.317 120.044418 0.196 122.015129 0.561 123.022919 0.314 123.080406 1.706 124.030807 0.221 125.038589 0.521 126.046471 6.853 127.041588 0.148 127.054276 3.767 128.049545 1.481 128.062088 22.662001 129.0448 1.093 129.069885 11.229 130.040115 0.243 130.065155 0.666 132.057037 3.867 132.080811 0.438 134.015106 0.245 135.022995 0.719 137.038574 0.394 138.034042 0.197 138.046402 0.139 139.041595 0.156 139.054276 3.012 139.075256 0.679 140.049561 25.533001 140.052719 0.147 140.055893 0.163 140.062103 0.93 141.057388 19.893999 141.069931 1.304 141.090988 0.303 142.052643 1.984 142.065186 1.314 142.077789 0.154 143.073029 0.56 145.064835 3.781 146.015106 0.159 146.060074 0.615 147.022873 0.134 148.031006 0.16 149.038635 0.414 149.713333 0.443 149.71582 0.899 149.719421 0.348 150.046478 3.014 151.054321 0.536 152.049515 0.426 152.062119 2.374 153.04483 0.197 153.057358 3.889 153.069931 0.292 154.06517 4.278 155.060425 2.642 155.072968 1.691 156.073257 0.245 156.080811 46.839001 156.088242 0.33 158.015152 0.233 159.023132 0.215 161.038696 1.173 162.046509 0.741 163.054337 1.976 164.049622 0.811 164.062195 0.31 165.070038 2.176 166.052704 0.497 166.065292 3.649 166.077942 0.365 167.060577 3.363 167.073135 7.264 167.085739 0.876 168.050369 0.15 168.057358 0.269 168.059998 0.551 168.068359 100.0 168.076843 0.86 168.081009 1.222 169.064926 1.19 169.076111 0.199 170.015274 0.215 170.060226 0.749 173.517838 0.422 173.523407 0.462 173.525528 0.417 173.527008 0.87 174.046646 0.823 175.041946 0.209 175.054581 0.239 176.062271 1.084 177.057541 0.66 177.070221 0.138 178.065338 0.528 178.077972 0.244 179.060593 3.611 179.085754 0.357 180.05571 0.155 180.06842 2.184 180.093643 0.344 181.076248 2.138 182.084076 2.603 182.096573 0.366 183.07933 0.15 183.08226 0.451 183.084412 0.345 183.091858 77.153 183.101379 0.467 183.103989 0.165 184.075928 0.239 184.099884 0.186 185.038773 0.15 185.10762 0.872 186.046585 0.31 187.054459 1.501 188.049667 0.299 188.062286 0.616 189.057434 0.158 189.070053 3.207 190.065277 0.927 191.073074 0.273 192.068375 0.387 193.065125 0.281 193.076263 1.431 193.101593 0.596 194.084076 1.384 194.096725 0.323 195.081512 0.27 195.091888 34.512001 195.102478 0.177 195.116928 2.571 196.099701 0.241 198.046661 0.407 199.05452 0.31 200.062317 1.239 201.057556 0.654 201.070129 0.374 202.065384 0.436 202.077957 1.048 203.073273 1.382 204.081116 1.454 205.076385 1.251 207.092026 0.484 209.108139 0.44 209.133026 0.674 218.097031 0.188 219.091873 0.201 221.107773 0.455 223.123215 0.341 225.138596 0.184 233.107529 0.185 237.12796 1.466 255.138504 1.288 259.123383 1.294 261.139465 0.697 264.139618 0.474 282.149475 0.833 287.155304 0.549 305.165039 0.36 323.175568 18.485001 325.191925 0.891 341.185913 3.417 351.170044 0.415 368.197083 18.426001 369.180878 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010137280 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137280 SCANS=7556 40.911583 1.266 53.038643 0.976 55.054184 1.245 67.054108 9.101 79.054047 17.83 81.069702 100.0 81.074844 1.389 93.069748 3.114 95.048965 1.247 95.085365 35.884998 99.080261 4.294 105.069763 4.275 115.054146 2.016 123.080307 5.416 129.069824 6.196 132.080841 1.39 139.075256 2.156 149.715027 1.611 156.080933 3.805 166.065338 1.667 168.067993 4.488 173.517838 1.34 173.523438 1.468 173.527817 2.762 183.091934 66.052002 185.107681 2.768 193.101669 1.893 195.091949 10.774 195.11673 5.072 207.092163 1.124 209.108688 1.173 209.133026 2.141 221.107971 1.191 237.128052 4.654 255.138687 4.089 259.123444 4.109 261.139801 2.211 264.139618 1.505 282.149597 2.645 287.156006 1.737 323.1763 9.271 325.193329 1.169 341.185913 10.848 351.170044 1.318 368.197083 58.499001 369.180878 0.891 END IONS BEGIN IONS TITLE=CCMSLIB00010137281 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137281 SCANS=7557 53.038643 0.976 55.054184 1.245 67.054115 9.101 79.054085 17.83 81.06974 100.0 81.074844 1.389 93.069748 3.114 95.048965 1.247 95.085403 35.884998 99.080345 4.294 105.069801 4.275 115.054146 2.016 123.080421 1.784 129.069839 5.474 132.080841 1.39 139.075073 0.985 149.715027 1.611 156.080933 3.805 166.065338 1.667 168.067993 4.488 173.524124 1.372 173.527405 2.762 183.091919 59.618 185.10759 2.768 195.091949 10.774 195.116379 2.639 207.092163 1.124 221.107544 1.062 259.123138 1.161 323.173767 0.962 END IONS BEGIN IONS TITLE=CCMSLIB00010137282 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137282 SCANS=7558 40.911583 2.164 173.517838 2.29 323.175934 3.171 341.185913 18.545 351.170044 2.253 368.196869 100.0 369.180878 1.523 END IONS BEGIN IONS TITLE=CCMSLIB00010137283 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137283 SCANS=7559 67.054047 2.446 79.053963 11.068 81.069633 74.614998 95.085304 29.125999 99.080177 5.992 105.069679 3.04 123.080269 8.2 129.069809 9.38 139.075333 3.265 173.522781 2.222 173.528656 2.006 183.091949 100.0 185.107925 1.74 193.101669 2.866 195.091949 15.567 195.116913 7.679 209.108688 1.777 209.133026 3.241 221.108337 1.803 237.128052 7.046 255.138687 6.19 259.123535 6.22 261.139801 3.348 264.139618 2.279 282.149597 4.005 287.156006 2.63 323.176636 14.036 325.193329 1.769 368.198425 14.987 END IONS BEGIN IONS TITLE=CCMSLIB00010137284 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137284 SCANS=7560 67.054031 7.612 79.054024 19.77 81.069687 100.0 95.08535 32.735001 99.080292 6.142 115.053917 5.425 129.069717 14.768 149.715027 7.367 173.527405 12.631 183.092041 52.460999 195.092255 7.861 195.116379 7.068 END IONS BEGIN IONS TITLE=CCMSLIB00010137285 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137285 SCANS=7561 40.911629 2.164 173.518143 2.29 323.175934 3.171 341.185913 18.545 351.170044 2.253 368.196991 100.0 369.180878 1.523 END IONS BEGIN IONS TITLE=CCMSLIB00010137286 PEPMASS=368.197 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=MCE-DRUG NAME=AZD7687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O INCHI=InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26) INCHIAUX=YXFNPRHZMOGREC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137286 SCANS=7562 79.053963 15.739 81.069641 87.178001 95.085297 27.094999 99.080124 5.878 105.069695 3.384 123.080292 8.536 129.069824 16.415001 139.075134 5.713 173.528656 3.511 183.091965 100.0 193.101578 5.015 195.091904 15.477 195.116928 13.437 209.109329 2.683 209.132858 5.672 221.108215 3.156 237.128265 12.331 255.138626 10.833 259.12326 6.778 261.139984 4.659 264.139618 3.988 282.149597 7.008 287.156006 3.113 323.176697 17.886999 368.198395 17.083 END IONS BEGIN IONS TITLE=CCMSLIB00010137287 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137287 SCANS=7563 40.768387 0.201 40.769875 0.195 41.038677 1.063 42.033905 0.059 43.017956 0.072 45.033585 0.181 50.015179 0.348 51.022987 10.143 52.030823 0.086 53.013531 0.1 53.038647 2.396 54.010139 0.046 55.017879 4.149 57.033562 0.123 57.069687 0.178 62.015121 0.344 63.022953 2.34 64.030876 0.047 65.038597 20.684 65.040932 0.112 66.04641 0.159 67.054283 0.13 71.085251 0.123 75.022919 0.087 76.030777 0.151 77.038597 35.073002 77.040848 0.658 77.043549 0.08 78.04644 0.791 79.051483 0.106 79.054237 36.796001 79.056419 0.65 79.058914 0.097 81.033531 0.168 89.038628 0.775 90.046516 0.243 91.049576 0.089 91.054245 46.487 91.056854 0.606 91.059776 0.128 92.025688 0.336 92.062111 2.07 93.033592 0.041 93.069885 4.797 94.04142 0.455 95.049171 30.823999 95.052063 0.442 95.05603 0.063 102.046478 2.199 103.05426 26.580999 103.057388 0.307 103.059525 0.095 104.062111 0.462 105.0336 0.856 105.044792 4.512 105.063309 0.045 105.069885 34.474998 105.073151 0.401 105.076187 0.292 105.082619 0.233 105.085892 0.14 106.041412 0.129 107.049171 1.891 107.085579 0.413 108.057106 0.167 109.06485 6.271 109.069214 0.049 115.051949 0.038 115.054314 7.796 115.056526 0.107 117.069923 0.664 118.041512 0.082 118.065239 0.14 119.049263 1.869 119.06041 0.886 120.057045 7.693 120.059273 0.085 121.028687 0.061 121.058144 0.109 121.064827 63.665001 121.067024 0.7 121.069939 0.427 121.073189 0.276 121.07592 0.044 121.084747 0.162 123.080437 15.106 123.084641 0.12 123.088715 0.128 125.059761 0.055 130.041458 0.47 131.049255 1.048 132.057053 1.652 133.028564 0.055 133.041306 0.18 133.045975 0.12 133.058975 0.172 133.06189 0.04 133.06488 29.724001 133.070877 0.202 133.075729 2.095 133.08403 0.182 133.08847 0.248 135.04422 0.164 135.074463 0.141 135.077454 0.038 135.080536 21.879 135.086594 0.152 143.060486 0.145 145.064926 12.118 145.07164 0.089 147.044174 0.424 148.052017 3.041 149.059784 0.063 149.713455 0.074 149.716446 0.264 149.719589 0.098 161.060211 0.047 162.067764 0.042 163.033371 0.121 163.043518 0.649 163.050171 0.627 163.060394 0.057 163.062943 0.089 163.065033 0.169 163.067429 0.468 163.075516 100.0 163.083557 0.427 163.0858 0.137 163.088333 0.072 163.092896 0.041 163.100418 0.411 163.108093 0.693 163.117035 0.289 163.125931 0.148 163.134766 0.094 164.079468 0.098 173.518433 0.138 173.523697 0.149 173.52626 0.136 327.170807 5.719 439.294678 0.486 END IONS BEGIN IONS TITLE=CCMSLIB00010137288 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137288 SCANS=7564 40.767681 0.201 40.769875 0.195 51.022881 0.135 53.038624 0.089 55.017673 0.926 57.069687 0.178 65.038467 0.094 71.085251 0.123 77.038872 0.247 79.054001 3.32 91.054085 2.332 93.069687 2.225 95.04895 0.991 103.054085 2.258 105.044609 0.159 105.069748 17.061001 105.077057 0.292 105.082619 0.233 105.085892 0.14 107.049026 0.727 107.085518 0.171 109.064713 1.643 115.054222 0.398 117.069801 0.342 119.049347 0.105 119.060181 0.344 120.056908 1.155 121.064697 19.917 121.073219 0.276 121.084747 0.162 123.080345 9.81 123.088715 0.128 131.049057 0.089 132.056854 0.441 133.041306 0.18 133.045975 0.12 133.06488 29.724001 133.075424 1.624 133.08403 0.182 133.08847 0.248 135.080429 6.787 145.06488 4.145 148.052032 1.29 149.719589 0.098 163.033371 0.121 163.043518 0.649 163.050171 0.627 163.075516 100.0 163.100418 0.411 163.108093 0.693 163.117035 0.289 163.125931 0.148 163.134766 0.094 164.079651 0.098 173.518433 0.138 173.526337 0.136 327.170807 5.719 439.294678 0.486 END IONS BEGIN IONS TITLE=CCMSLIB00010137289 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137289 SCANS=7565 51.022881 0.455 53.038624 0.3 55.017673 3.114 57.069687 0.6 65.038467 0.317 71.085251 0.415 77.03862 0.831 79.054001 11.169 91.054085 7.844 93.069687 7.484 95.04895 3.333 103.054085 7.597 105.044609 0.535 105.069748 57.397999 105.077057 0.981 105.082619 0.783 105.085892 0.471 107.049026 2.444 107.085518 0.574 109.064713 5.527 115.054222 1.339 117.069801 1.152 119.049347 0.352 119.060181 1.158 120.056908 3.887 121.06469 67.007004 121.073219 0.93 121.084747 0.545 123.080345 33.006001 123.088715 0.43 131.049057 0.298 132.056854 1.484 133.064758 100.0 133.075424 5.463 133.084183 0.612 133.088501 0.836 135.080429 22.834999 145.06488 13.946 148.052032 4.339 163.043671 0.363 163.075516 68.625 163.100464 0.336 163.107864 0.46 173.519241 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010137290 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137290 SCANS=7566 40.767677 0.203 40.769867 0.216 105.069824 0.102 121.064819 0.37 133.064896 21.607 133.08847 0.181 145.064911 0.104 163.033371 0.14 163.043457 0.569 163.075455 100.0 163.100403 0.476 163.108093 0.69 163.116943 0.334 163.125931 0.12 163.13443 0.1 173.517426 0.127 327.170685 6.613 439.294678 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010137291 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137291 SCANS=7567 40.767689 0.201 40.769882 0.195 77.039635 0.08 105.070183 0.189 121.06498 0.645 123.080498 0.098 133.041306 0.18 133.045975 0.12 133.064987 27.257 133.083878 0.166 133.088455 0.203 135.080597 0.179 145.064682 0.125 149.719589 0.098 163.043533 0.649 163.050171 0.627 163.075577 100.0 163.100418 0.405 163.108124 0.693 163.117142 0.271 163.125931 0.148 163.135071 0.094 164.079651 0.098 173.526337 0.136 327.171326 1.392 END IONS BEGIN IONS TITLE=CCMSLIB00010137292 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137292 SCANS=7568 51.022881 0.455 53.038624 0.3 55.017673 3.114 57.069687 0.6 65.038467 0.317 71.085251 0.415 77.03862 0.831 79.054001 11.169 91.054085 7.844 93.069687 7.484 95.04895 3.333 103.054077 7.597 105.044609 0.535 105.069748 57.397999 105.077057 0.981 105.082619 0.783 105.085892 0.471 107.049026 2.444 107.085518 0.574 109.064682 5.527 115.054222 1.339 117.069801 1.152 119.049347 0.352 119.060181 1.158 120.056908 3.887 121.06469 67.007004 121.073219 0.93 121.084747 0.545 123.080345 33.006001 123.088715 0.43 131.049057 0.298 132.056854 1.484 133.064758 100.0 133.075424 5.463 133.084183 0.612 133.088501 0.836 135.080429 22.834999 145.06488 13.946 148.052032 4.339 163.043671 0.363 163.075516 68.625 163.100464 0.336 163.107864 0.46 173.519119 0.403 END IONS BEGIN IONS TITLE=CCMSLIB00010137293 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137293 SCANS=7569 40.767677 0.203 40.769867 0.216 105.069824 0.102 121.064819 0.37 133.064911 21.607 133.08847 0.181 145.064911 0.104 163.033371 0.14 163.043457 0.569 163.075455 100.0 163.100403 0.476 163.108093 0.69 163.116943 0.334 163.125931 0.12 163.13443 0.1 327.170654 6.613 439.294678 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010137294 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Veledimex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1 INCHIAUX=LZWZPGLVHLSWQX-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137294 SCANS=7570 40.767689 0.201 40.769882 0.195 77.039635 0.08 105.070183 0.189 121.06498 0.645 123.080498 0.098 133.041306 0.18 133.045975 0.12 133.064987 27.257 133.083878 0.166 133.088455 0.203 135.080597 0.179 145.064682 0.125 149.719589 0.098 163.043533 0.649 163.050171 0.627 163.075577 100.0 163.100418 0.405 163.108124 0.693 163.117142 0.271 163.125931 0.148 163.135071 0.094 164.079651 0.098 327.171326 1.392 END IONS BEGIN IONS TITLE=CCMSLIB00010137295 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137295 SCANS=7571 40.018227 0.132 41.038658 4.009 42.033909 3.762 43.017925 0.093 43.02914 0.738 43.352425 1.377 43.354855 2.008 44.037022 0.102 44.049599 0.357 51.022972 1.992 52.018227 1.725 53.002285 0.125 53.013496 0.151 53.026058 0.298 53.038631 2.542 54.033882 2.175 55.017899 26.999001 55.019943 0.157 55.02911 0.627 55.054283 5.907 56.049515 1.216 57.044788 0.232 57.057335 0.226 63.022942 0.227 64.018227 0.183 65.038574 0.435 66.033829 0.727 67.029068 3.994 67.041641 0.27 67.054237 1.305 68.024338 0.155 68.037109 0.544 68.049469 42.297001 68.051582 0.417 68.053665 0.19 69.044731 1.738 69.069893 0.742 70.065155 0.797 72.044426 0.766 74.790718 0.117 75.022942 0.324 76.018188 0.22 77.013435 0.145 77.019844 0.621 77.038574 2.01 78.021248 0.301 78.033844 0.52 79.029083 0.626 79.04174 0.138 79.054253 9.368 80.036873 0.442 80.049461 5.761 81.044731 6.662 81.057289 5.083 81.069878 0.304 82.028725 0.194 82.06517 1.465 83.047707 0.13 83.060463 0.3 89.038651 0.13 90.03389 0.206 91.054222 0.523 92.036964 0.126 92.049622 0.14 93.044724 0.266 93.057304 0.345 94.039986 4.454 94.06517 2.207 94.072014 0.138 95.023979 0.23 95.048836 2.257 95.06041 1.26 95.072998 0.138 96.044434 0.709 96.055679 1.088 96.077103 0.332 96.080795 73.158997 96.083771 0.785 96.086479 0.126 97.039665 0.997 97.0644 0.15 97.549652 0.206 98.071487 0.15 99.066521 0.105 102.033844 0.188 103.029121 0.329 103.041641 0.156 104.036942 0.105 104.049583 0.252 105.014862 0.942 105.044746 0.544 105.069977 0.249 106.040024 0.851 106.065109 0.271 107.047821 0.429 107.060417 0.475 107.07296 0.185 108.044411 0.546 108.055672 1.391 108.080841 4.451 109.063538 0.371 110.058983 0.367 111.066597 1.518 112.050583 0.891 114.033867 0.187 115.04174 0.088 116.049431 0.153 117.044701 0.167 117.057304 0.268 118.052681 0.098 118.065353 0.404 119.047981 0.208 119.060669 0.31 120.044434 0.238 120.055733 0.731 120.08091 0.416 121.039673 0.235 121.050941 0.315 121.063721 0.379 121.076332 0.411 122.03495 0.254 122.060081 0.474 122.071327 0.67 122.096489 1.026 123.066544 15.695 123.068703 0.229 123.0718 0.13 124.050545 0.337 124.074272 0.194 125.082268 0.923 128.049454 0.167 129.044769 0.395 130.040039 0.264 130.065231 0.376 131.047836 0.193 131.060455 0.138 132.044693 0.171 132.055786 0.981 132.067871 0.157 132.080948 0.672 133.051056 0.393 133.063675 0.671 133.075729 0.23 134.058777 3.018 134.071457 1.436 135.066635 2.24 135.078461 0.171 135.091736 0.301 136.050873 0.273 136.075455 0.526 137.082275 0.678 138.033722 0.092 138.091507 0.173 139.097931 0.406 142.052597 0.107 143.06044 0.109 144.055649 0.205 145.076233 0.551 146.059174 0.334 146.071457 0.382 147.066727 1.842 147.080643 0.147 147.091919 1.056 148.050125 0.128 148.061935 0.322 148.075104 0.713 148.087036 0.567 149.069778 2.001 149.082306 6.829 149.107498 4.821 149.119675 0.144 149.702988 0.105 149.709824 0.214 149.714874 0.652 149.717484 0.438 149.72554 0.167 150.046448 0.145 150.066437 0.354 150.072144 0.33 150.077606 27.136 150.08577 0.349 150.088593 0.979 150.091415 65.708 150.094635 0.103 150.098557 0.391 151.061554 0.861 151.097916 0.195 152.086945 0.163 153.04483 0.099 154.040222 0.12 155.060425 1.243 156.055664 1.928 156.068207 0.134 157.050995 2.547 157.063599 0.576 157.076157 0.211 158.058807 1.788 158.071533 0.578 159.053696 0.218 159.066696 1.472 159.091888 0.203 160.061859 0.512 160.074783 0.437 160.087234 0.499 161.068665 0.203 161.082336 3.165 161.096542 0.156 162.066254 0.317 162.077606 3.202 162.091431 0.232 162.102707 3.379 163.085419 2.981 163.098083 0.47 164.078979 0.177 164.09343 1.977 164.118988 0.344 165.077576 0.281 167.117996 0.22 168.081818 0.196 171.066666 0.286 172.059219 0.158 172.074463 0.209 172.087646 0.46 173.069077 0.169 173.082642 2.388 173.518677 0.3 173.522079 0.285 173.524399 0.327 173.531982 0.231 174.077927 4.747 174.103058 0.615 175.085678 0.666 175.098221 0.859 176.079514 0.158 176.093445 1.627 177.077347 0.26 177.101425 0.586 180.082535 0.312 184.087387 0.396 185.082596 0.652 186.077667 1.353 186.090332 0.326 187.085297 0.144 187.09819 0.807 188.093307 3.729 188.109451 0.156 189.086746 0.142 189.100983 0.116 189.113754 3.168 190.096832 0.686 190.108871 0.38 190.111176 0.441 191.092957 0.174 191.104492 12.184 192.088852 0.707 197.082794 0.256 198.077316 0.285 199.098373 0.602 200.092041 1.826 201.090317 0.313 201.113846 11.415 202.1091 0.798 203.104553 4.016 203.126709 0.199 204.088516 0.247 204.112381 1.365 204.124725 0.146 205.119949 0.463 206.140747 0.292 211.098526 0.68 212.093735 0.593 213.11441 0.35 214.109375 0.952 215.104721 1.031 215.129639 0.398 216.12468 0.341 217.120346 0.94 218.103607 0.274 218.128113 0.102 218.140381 19.733 219.124268 0.141 224.092926 0.2 225.113937 0.514 226.109344 0.61 227.104858 1.114 228.124435 2.638 229.120361 5.454 230.140991 0.307 231.135437 0.32 237.100677 0.172 238.109192 0.565 240.124619 0.437 241.120316 2.337 242.140289 1.496 243.124908 0.103 243.134659 0.628 244.143448 0.148 245.115936 0.706 245.15123 8.786 252.125336 0.647 253.121063 0.319 254.129517 0.426 254.14032 0.499 255.135696 0.534 256.130829 0.212 257.15152 0.281 259.133728 0.17 259.16748 0.753 260.151306 0.902 261.134521 0.308 267.135895 0.272 269.151703 10.762 270.138245 0.413 271.166992 0.662 272.128387 0.263 272.133301 0.564 272.151031 100.0 272.164764 0.463 272.168274 0.592 272.178406 0.145 272.220154 0.141 281.151001 0.214 284.156128 0.496 286.178284 8.655 296.151947 0.402 297.147522 0.555 298.15387 0.149 298.177979 1.036 299.14151 0.323 299.145569 0.277 299.161743 62.839001 299.177246 0.3 299.181732 0.452 299.187286 0.149 309.14621 0.244 311.162598 0.315 313.17807 4.518 313.219574 0.181 322.146881 1.059 322.179993 0.743 323.162384 3.115 325.16568 0.23 340.188538 39.112 340.284943 0.236 340.314819 0.149 349.158966 0.334 390.065735 0.595 390.18515 94.442001 390.277283 0.436 390.304657 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010137296 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137296 SCANS=7572 42.034023 0.384 43.352425 1.458 43.354855 2.127 44.049641 0.378 53.03886 0.191 54.034077 0.239 55.01799 4.643 55.054367 3.094 56.049557 0.559 67.054337 1.382 68.049599 3.291 68.053665 0.201 69.044846 0.793 69.070015 0.666 70.065231 0.554 72.044479 0.811 77.019844 0.657 79.054337 5.144 80.049606 1.054 81.044853 0.907 81.057449 0.416 81.069984 0.218 82.065269 1.37 83.060646 0.242 91.054237 0.178 92.049889 0.148 94.04039 0.272 94.065308 2.044 94.072014 0.146 95.048683 1.17 95.060562 0.524 96.044563 0.428 96.05587 0.477 96.080917 30.351999 97.064003 0.159 97.549652 0.218 98.071487 0.159 104.049629 0.267 105.014862 0.997 105.044731 0.166 105.070152 0.263 106.040192 0.4 106.065079 0.233 107.048019 0.172 107.060616 0.367 108.055794 0.84 108.080994 3.23 109.063644 0.377 110.059532 0.187 111.066757 1.173 112.050758 0.318 117.057289 0.284 118.065498 0.428 119.047997 0.22 119.060837 0.328 120.055923 0.536 120.081032 0.44 121.05101 0.334 121.063751 0.401 121.076462 0.435 122.06002 0.502 122.071518 0.392 122.096695 1.074 123.066742 8.324 125.082588 0.233 130.065277 0.398 132.044693 0.181 132.055939 1.039 132.067871 0.166 132.081024 0.712 133.051208 0.416 133.063705 0.711 133.075226 0.215 134.059189 0.452 134.071609 1.52 135.066833 1.923 135.078461 0.181 135.091736 0.319 136.050873 0.289 136.075897 0.557 137.082413 0.624 138.091507 0.183 145.076355 0.382 146.059174 0.353 146.071579 0.368 147.066895 1.95 147.080643 0.156 147.09201 1.118 148.050125 0.135 148.061935 0.34 148.075302 0.755 148.087326 0.256 149.069794 0.378 149.082596 1.614 149.107773 1.887 149.119675 0.153 149.71553 0.252 150.077744 5.61 150.091721 16.388 151.061707 0.5 152.086945 0.173 158.071976 0.263 159.053696 0.231 159.06694 1.067 159.091995 0.214 160.061829 0.542 160.075089 0.463 160.08754 0.356 161.068665 0.215 161.082626 1.832 161.096542 0.166 162.07782 1.597 162.102951 0.891 163.085678 1.117 163.098572 0.197 164.078979 0.188 164.093491 2.094 164.118988 0.365 165.077576 0.298 167.117996 0.233 168.081818 0.208 171.066772 0.302 172.059219 0.168 172.074188 0.137 172.088425 0.425 173.069077 0.179 173.082748 2.528 173.518677 0.318 173.522156 0.301 173.525497 0.322 173.531982 0.245 174.077957 5.026 174.103745 0.601 175.085678 0.705 175.099197 0.29 176.079514 0.167 176.093689 1.399 177.101669 0.62 180.082535 0.331 184.08757 0.42 185.082733 0.691 186.077682 0.985 187.098419 0.855 188.093536 1.765 188.109451 0.165 189.086746 0.15 189.113998 2.116 190.096832 0.726 190.111176 0.467 191.104492 12.901 192.088852 0.749 197.082794 0.271 198.077316 0.302 199.098511 0.637 200.091843 1.933 201.090317 0.331 201.113998 12.087 202.109268 0.845 203.104568 4.253 203.126709 0.21 204.08902 0.222 204.112381 1.445 205.119949 0.49 206.140747 0.309 211.098526 0.72 212.093735 0.628 213.11441 0.37 214.109451 1.008 215.104721 1.092 215.129639 0.422 216.124619 0.361 217.120346 0.995 218.10321 0.198 218.14064 2.978 224.092926 0.212 225.113937 0.544 226.109344 0.646 227.104858 1.18 228.124329 2.794 229.120361 5.775 230.14238 0.136 231.135437 0.338 237.100677 0.182 238.109192 0.599 240.124619 0.462 241.120316 2.475 242.140289 1.584 243.134659 0.665 245.115936 0.747 245.151672 4.516 252.125336 0.685 253.121063 0.338 254.129517 0.451 255.135696 0.566 256.130829 0.224 257.15152 0.297 259.133728 0.18 259.16748 0.797 260.151306 0.955 261.134521 0.326 267.135895 0.289 269.151703 11.395 270.138245 0.438 272.15152 21.927 272.220154 0.149 281.151001 0.227 284.156128 0.525 286.178284 9.165 296.151947 0.425 297.147522 0.588 298.179199 0.314 299.162476 17.072001 309.14621 0.259 311.162598 0.334 313.17807 4.784 313.219574 0.191 322.146881 1.121 322.179993 0.787 323.162384 3.298 325.16568 0.244 340.188782 41.412998 340.284943 0.25 340.314819 0.157 349.158966 0.354 390.065735 0.63 390.18515 100.0 390.277283 0.462 390.304657 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010137297 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137297 SCANS=7573 42.034023 0.927 44.049641 0.912 53.03886 0.462 54.034077 0.576 55.01799 11.212 55.054367 7.472 56.049557 1.349 67.054337 3.338 68.049599 7.947 68.053665 0.485 69.044846 1.915 69.070015 1.607 70.065231 1.338 72.044479 1.958 77.019844 1.587 79.054337 12.42 80.049606 2.546 81.044853 2.191 81.057449 1.005 81.069984 0.527 82.065269 3.309 83.060646 0.584 91.054237 0.43 92.049889 0.358 94.04039 0.657 94.065308 4.936 94.072014 0.354 95.048683 2.826 95.060562 1.265 96.044563 1.034 96.05587 1.151 96.080917 73.290001 97.064003 0.384 98.071487 0.384 104.049629 0.645 105.014862 2.408 105.044731 0.402 105.070152 0.636 106.040192 0.967 106.065079 0.562 107.048019 0.416 107.060616 0.886 108.055794 2.028 108.080994 7.8 109.063644 0.91 110.059532 0.452 111.066757 2.831 112.050758 0.768 117.057289 0.685 118.065498 1.034 119.047997 0.531 119.060837 0.792 120.055923 1.294 120.081032 1.063 121.05101 0.807 121.063751 0.969 121.076462 1.051 122.06002 1.213 122.071518 0.947 122.096695 2.594 123.066742 20.1 125.082588 0.563 130.065277 0.961 132.044693 0.437 132.055939 2.509 132.067871 0.402 132.081024 1.718 133.051208 1.006 133.063705 1.717 133.075226 0.518 134.059189 1.091 134.071609 3.671 135.066833 4.643 135.078461 0.436 135.091736 0.77 136.050873 0.697 136.075897 1.345 137.082413 1.508 138.091507 0.441 145.076355 0.922 146.059174 0.853 146.071579 0.889 147.066895 4.709 147.080643 0.377 147.09201 2.699 148.050125 0.327 148.061935 0.822 148.075302 1.824 148.087326 0.619 149.069794 0.913 149.082596 3.898 149.107773 4.556 149.119675 0.369 150.077744 13.547 150.091721 39.573002 151.061707 1.207 152.086945 0.418 158.071976 0.636 159.053696 0.557 159.06694 2.577 159.091995 0.518 160.061829 1.309 160.075089 1.117 160.08754 0.859 161.068665 0.518 161.082626 4.424 161.096542 0.4 162.07782 3.856 162.102951 2.151 163.085678 2.698 163.098572 0.475 164.078979 0.453 164.093491 5.055 164.118988 0.88 165.077576 0.718 167.117996 0.562 168.081818 0.501 171.066772 0.73 172.059219 0.405 172.074188 0.332 172.088425 1.026 173.069077 0.433 173.082748 6.105 173.517914 0.767 173.524948 0.739 173.531982 0.59 174.077957 12.137 174.103745 1.452 175.085678 1.702 175.099197 0.701 176.079514 0.404 176.093689 3.378 177.101669 1.498 180.082535 0.798 184.08757 1.013 185.082733 1.668 186.077682 2.379 187.098419 2.064 188.093536 4.262 188.109451 0.399 189.086746 0.363 189.113998 5.109 190.096832 1.754 190.111176 1.128 191.104492 31.152 192.088852 1.808 197.082794 0.654 198.077316 0.728 199.098511 1.539 200.091843 4.667 201.090317 0.8 201.113998 29.184999 202.109268 2.04 203.104568 10.269 203.126709 0.508 204.08902 0.537 204.112381 3.49 205.119949 1.184 206.140747 0.746 211.098526 1.738 212.093735 1.515 213.11441 0.894 214.109451 2.434 215.104721 2.636 215.129639 1.018 216.124619 0.872 217.120346 2.404 218.10321 0.479 218.14064 7.191 224.092926 0.511 225.113937 1.315 226.109344 1.56 227.104858 2.849 228.124329 6.746 229.120361 13.945 230.14238 0.328 231.135437 0.817 237.100677 0.44 238.109192 1.446 240.124619 1.117 241.120316 5.975 242.140289 3.826 243.134659 1.605 245.115936 1.804 245.151672 10.904 252.125336 1.653 253.121063 0.815 254.129517 1.09 255.135696 1.366 256.130829 0.542 257.15152 0.718 259.133728 0.435 259.16748 1.924 260.151306 2.307 261.134521 0.788 267.135895 0.697 269.151764 27.514999 270.138245 1.056 272.15152 52.945999 272.220154 0.36 281.151001 0.547 284.156128 1.269 286.178284 22.129999 296.151947 1.027 297.147522 1.42 298.179199 0.759 299.162476 41.223999 309.14621 0.624 311.162598 0.806 313.17807 11.552 313.219574 0.462 322.146881 2.708 322.179993 1.899 323.162384 7.963 325.16568 0.589 340.188782 100.0 340.284943 0.604 340.314819 0.38 349.158966 0.855 390.185577 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010137298 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137298 SCANS=7574 43.352425 1.458 43.354855 2.127 97.549652 0.218 149.71553 0.252 173.519531 0.286 173.526031 0.322 269.151001 0.871 340.188385 1.929 390.065735 0.63 390.18515 100.0 390.277283 0.462 390.304657 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010137299 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137299 SCANS=7575 173.522156 30.528 269.151825 32.493 340.189331 100.0 390.185089 22.629999 END IONS BEGIN IONS TITLE=CCMSLIB00010137300 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137300 SCANS=7576 42.034012 0.851 44.049633 0.912 54.034061 0.576 55.017994 11.212 55.054367 7.415 56.049553 0.897 67.054337 3.338 68.049606 7.656 69.04483 1.915 69.070023 1.294 70.065208 1.223 72.044472 1.748 77.019867 1.587 79.054337 12.42 80.049637 2.546 81.044876 2.191 81.057434 0.828 82.065269 3.309 83.060715 0.584 91.054184 0.43 94.040512 0.657 94.065323 4.936 95.048683 2.826 95.0606 1.171 96.044563 0.934 96.055946 0.961 96.080925 70.509003 104.049637 0.645 105.014915 2.408 105.070084 0.46 106.040115 0.967 106.06472 0.453 107.048019 0.416 107.0606 0.886 108.055748 2.028 108.081017 7.015 109.06369 0.751 110.059372 0.452 111.066772 2.831 112.050583 0.576 117.057533 0.685 118.065529 1.034 119.048309 0.531 119.060791 0.741 120.055901 1.222 120.080963 0.955 121.050743 0.807 121.06369 0.969 121.07653 1.051 122.060028 1.213 122.07148 0.886 122.096634 2.594 123.066765 19.426001 125.08252 0.408 130.065353 0.961 132.044739 0.437 132.055908 1.98 132.067871 0.402 132.081131 1.597 133.051178 1.006 133.063644 1.717 133.07515 0.518 134.059143 1.003 134.071579 3.464 135.066849 4.346 135.078461 0.436 135.091904 0.77 136.051147 0.697 136.076126 1.058 137.082413 1.508 138.091507 0.441 145.076355 0.922 146.059158 0.853 146.071564 0.889 147.06691 4.709 147.092026 2.699 148.06192 0.822 148.075363 1.519 148.087265 0.515 149.069901 0.913 149.082657 3.514 149.107803 4.428 150.077744 13.547 150.091736 38.23 151.061676 1.207 158.07164 0.4 159.053421 0.432 159.066849 2.577 160.061783 1.309 160.075165 1.117 160.087402 0.595 161.068665 0.518 161.082657 4.424 161.096542 0.4 162.07782 3.856 162.102951 2.151 163.085709 2.698 163.098572 0.475 164.093491 4.773 164.118927 0.856 165.077576 0.718 167.118347 0.562 171.066528 0.529 172.087738 1.026 173.069077 0.433 173.082718 5.843 173.524948 0.739 174.077957 12.137 174.10376 1.356 175.085724 1.702 175.099152 0.701 176.093658 3.378 177.101532 1.498 180.082367 0.798 184.087952 0.63 185.082794 1.449 186.077744 2.236 187.098389 1.913 188.093536 4.262 189.113998 5.109 190.096893 1.754 190.111847 0.869 191.104477 31.152 192.088852 1.628 197.08255 0.477 198.077759 0.728 199.09848 1.191 200.092041 4.438 201.090668 0.778 201.114029 29.184999 202.109177 1.847 203.104614 9.341 204.112442 3.49 205.12001 1.184 206.140839 0.746 211.098557 1.298 212.093796 1.494 213.113831 0.894 214.109451 2.434 215.104752 2.636 215.129654 1.018 216.123947 0.837 217.120361 2.404 218.103577 0.479 218.14064 7.191 225.113937 1.315 226.109406 1.459 227.10495 2.832 228.124451 6.69 229.120361 13.239 231.135132 0.817 237.101517 0.44 238.109375 1.446 240.124527 1.117 241.120239 5.399 242.140259 3.826 243.134506 1.605 245.116196 1.592 245.151657 10.904 252.125076 1.578 253.121384 0.488 254.130096 1.09 255.135712 1.366 256.130707 0.542 257.151764 0.506 259.133728 0.435 259.167328 1.749 260.151154 2.038 261.135071 0.533 267.135925 0.479 269.151794 25.142 270.137543 1.056 272.15155 52.030998 281.150574 0.547 284.157074 1.269 286.178284 22.129999 296.151917 1.027 297.146729 1.193 298.17923 0.708 299.162506 40.612 309.146332 0.6 311.162659 0.764 313.17804 11.552 313.219757 0.395 322.146332 2.591 322.180054 1.899 323.162354 7.54 325.166046 0.589 340.188782 100.0 340.284943 0.604 349.159515 0.855 390.185425 1.62 END IONS BEGIN IONS TITLE=CCMSLIB00010137301 PEPMASS=390.185 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=MCE-DRUG NAME=CHEMBL4747591 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12?,13?,14-/m0/s1 INCHIAUX=BUWBRTXGQRBBHG-RUXDESIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137301 SCANS=7577 43.352425 1.458 43.354855 2.127 97.549652 0.218 173.526031 0.322 269.151001 0.871 340.188385 1.929 390.065735 0.63 390.18515 100.0 390.277283 0.462 390.304657 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010137302 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bisantrene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12 INCHI=InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+ INCHIAUX=NJSMWLQOCQIOPE-OCHFTUDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137302 SCANS=7578 55.028767 29.656 84.055435 28.281 86.070946 67.041 111.066116 100.0 149.71077 28.172001 149.71553 44.799999 173.520126 36.681 189.070007 27.474001 204.080841 29.172001 216.08075 94.629997 289.146637 42.294998 399.204559 27.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010137303 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bisantrene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12 INCHI=InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+ INCHIAUX=NJSMWLQOCQIOPE-OCHFTUDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137303 SCANS=7579 55.028767 29.656 84.055435 28.281 86.070923 67.041 111.066124 100.0 149.71553 44.799999 189.070007 27.474001 204.080841 29.172001 216.080566 94.629997 END IONS BEGIN IONS TITLE=CCMSLIB00010137304 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bisantrene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12 INCHI=InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+ INCHIAUX=NJSMWLQOCQIOPE-OCHFTUDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137304 SCANS=7580 86.070969 100.0 111.066093 59.120998 149.71077 47.035 173.520126 61.241001 216.081314 52.848 289.146637 70.613998 399.204559 46.188 END IONS BEGIN IONS TITLE=CCMSLIB00010137305 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137305 SCANS=7581 79.020798 7.218 118.052536 3.207 130.064941 7.187 131.060318 9.76 136.043045 3.172 140.049301 5.151 144.055466 2.671 145.063324 23.094999 149.708572 5.206 149.713989 8.18 149.716125 18.361 149.723206 5.449 149.725327 4.175 156.068008 7.443 157.063278 4.479 157.075974 8.696 158.071243 10.309 159.078964 5.818 167.041489 8.777 173.519516 7.216 173.521896 5.426 173.524292 9.311 176.062241 11.289 181.057236 3.659 183.079193 6.437 184.086975 40.317001 185.032166 7.749 186.039963 16.32 187.047699 4.662 188.061935 15.595 192.036819 3.724 200.055832 3.955 201.050873 4.281 202.077347 10.415 203.105194 7.375 204.057205 17.243999 206.052795 8.681 207.060303 3.087 208.068222 16.118999 212.043228 12.842 212.082001 30.069 214.016266 2.643 214.058731 4.79 214.077698 3.649 216.057159 13.5 224.063568 28.197001 226.059052 20.915001 227.048782 4.451 228.074539 97.172997 230.07312 7.306 232.088547 11.133 234.024307 6.98 236.063644 15.245 240.037888 7.267 252.094589 29.563999 254.054321 6.555 256.069641 19.999001 260.083405 10.644 272.100922 88.218002 280.089996 8.327 300.035095 30.629999 300.09552 7.934 328.030609 12.425 344.062073 8.54 346.040924 20.533001 390.066376 11.113 392.064331 9.943 410.072845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137306 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137306 SCANS=7582 79.020798 7.218 149.714462 7.892 173.518967 7.216 173.523254 8.65 176.062241 11.289 184.087082 25.716 188.062103 10.249 202.077347 10.415 204.057205 17.243999 206.053009 8.681 208.068237 15.878 212.043503 6.313 212.082138 23.601999 216.057159 13.5 224.063568 28.197001 226.059143 20.915001 228.074722 68.738998 230.07312 7.306 232.08876 11.133 234.024307 6.98 236.063644 15.245 240.037888 7.267 252.094589 29.563999 254.054321 6.555 256.069824 19.999001 260.083405 10.644 272.101318 71.500999 280.089996 8.327 300.035095 30.629999 300.09552 7.934 328.030609 12.425 344.062073 8.54 346.040924 20.533001 390.066376 11.113 392.064331 9.943 410.072845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137307 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137307 SCANS=7583 79.020874 10.094 149.714462 11.038 176.062241 15.788 184.087219 35.965 188.062103 14.334 202.077347 14.567 204.057205 24.118 206.053009 12.142 208.068237 22.207001 212.043503 8.829 212.082199 17.566999 216.057159 18.881001 224.063568 39.436001 226.059204 29.250999 228.074753 96.137001 230.073059 10.218 232.088791 13.096 234.024307 9.762 236.063644 21.320999 252.094772 41.347 256.070068 15.133 272.101318 100.0 300.035339 42.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010137308 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137308 SCANS=7584 79.020714 6.26 173.518967 7.216 390.065613 7.046 410.072845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137309 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137309 SCANS=7585 173.523254 21.805 184.086838 35.875 204.05719 26.525999 212.082108 59.498001 226.059052 35.259998 228.074631 55.970001 230.073196 17.143 232.088745 28.063 240.037888 18.319 252.094299 48.195 254.054321 16.524 256.069672 50.414001 260.083405 26.832001 272.101318 100.0 280.089996 20.990999 300.034454 30.540001 300.09552 20.000999 328.030609 31.320999 344.062073 21.528999 346.040924 51.759998 390.066864 28.013 392.064331 25.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010137310 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137310 SCANS=7586 79.020874 10.094 176.062241 15.788 184.087219 35.965 188.062103 14.334 202.077347 14.567 204.057205 24.118 206.053009 12.142 208.068237 22.207001 212.043503 8.829 212.082199 17.566999 216.057159 18.881001 224.063568 39.436001 226.059204 29.250999 228.074799 96.137001 230.073059 10.218 232.088791 13.096 234.024307 9.762 236.063644 21.320999 252.094833 41.347 256.070068 15.133 272.101288 100.0 300.035461 42.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010137311 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137311 SCANS=7587 79.020714 6.26 390.065613 7.046 410.072571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137312 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137312 SCANS=7588 184.086838 35.875 204.05719 26.525999 212.082108 59.498001 226.059052 35.259998 228.074631 55.970001 230.073196 17.143 232.088745 28.063 240.037888 18.319 252.094299 48.195 254.054321 16.524 256.069672 50.414001 260.083405 26.832001 272.101349 100.0 280.089996 20.990999 300.034454 30.540001 300.09552 20.000999 328.030609 31.320999 344.062073 21.528999 346.040924 51.759998 390.066864 28.013 392.064331 25.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010137318 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137318 SCANS=7594 41.026043 0.317 42.033871 1.392 43.017899 0.301 45.03352 0.414 54.033813 0.632 56.025665 0.552 56.049404 13.529 59.049107 25.046 65.038521 21.673 68.049423 0.634 69.044655 0.38 70.064911 5.947 77.038483 0.751 79.054131 0.259 81.044655 1.268 82.052467 0.501 82.065056 0.282 83.06028 3.622 84.080582 100.0 84.083015 0.667 84.086143 2.168 84.089554 1.537 84.092232 0.989 89.038506 0.711 90.046333 0.317 91.054138 1.85 92.025612 0.264 92.049393 0.333 93.033401 1.241 93.069786 1.521 95.049049 1.346 95.06028 0.666 96.068069 2.206 98.083733 0.56 103.054169 0.751 105.069717 0.792 107.049065 0.297 109.052147 0.245 111.043961 6.296 111.089333 0.243 111.091553 11.144 111.093918 0.261 115.0541 1.182 117.057198 0.518 118.064941 0.266 120.044289 25.122999 120.046623 0.285 120.080673 0.227 121.039528 5.876 121.064644 0.611 123.043983 0.317 130.065079 0.419 132.081085 0.51 133.0522 0.337 133.064697 1.257 134.059937 1.16 135.067688 1.806 136.075455 1.268 137.059708 0.315 146.059967 0.966 146.096298 0.256 147.067871 0.244 148.075623 1.379 149.713165 0.565 149.7155 1.27 149.718567 0.638 160.075867 0.603 161.070847 0.342 161.083527 0.53 162.091248 1.125 165.090408 0.492 173.107758 0.551 173.517715 0.717 173.520599 0.71 173.523804 1.068 173.525726 0.989 173.534241 0.482 174.091339 0.326 175.086639 8.241 176.094467 1.837 177.102158 0.345 178.077179 0.328 178.086304 39.882999 179.081558 1.073 180.101639 0.496 188.13092 2.006 189.102646 0.6 194.117798 2.062 203.117935 0.26 204.1259 1.867 205.13356 0.476 206.117691 27.527 220.132919 0.621 233.128571 1.759 234.136414 45.188999 234.149597 0.234 234.1633 0.491 235.144379 1.034 242.078796 1.779 248.152161 0.506 261.161102 0.557 262.167542 0.641 263.175415 55.632 263.19165 0.291 268.094574 2.047 311.137238 2.753 504.246277 23.923 END IONS BEGIN IONS TITLE=CCMSLIB00010137319 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137319 SCANS=7595 56.025665 0.552 56.049324 11.594 59.048965 2.746 70.064888 5.947 83.060226 1.069 84.080521 100.0 84.086143 2.168 84.089554 1.537 84.092232 0.989 91.054008 0.645 96.067848 0.573 98.083687 0.56 105.069702 0.792 111.091484 3.557 120.044235 3.534 132.081085 0.51 133.064682 1.257 134.059921 1.16 135.067688 1.806 136.075439 1.268 146.059998 0.966 148.075684 1.379 160.075867 0.603 161.083527 0.53 162.091248 1.125 165.090408 0.492 173.107941 0.551 173.517715 0.717 173.520203 0.71 173.522919 0.492 173.525528 0.913 173.534241 0.482 175.086685 4.118 176.094543 1.478 178.086334 20.545 180.101639 0.496 188.130966 2.006 189.102859 0.6 194.117798 2.062 204.125961 1.867 206.117889 19.577999 220.132919 0.621 234.136749 10.234 234.1633 0.491 235.144928 0.547 242.078842 1.779 248.152451 0.506 261.161102 0.557 263.175751 19.325001 268.094666 2.047 311.137238 2.753 504.246277 23.923 END IONS BEGIN IONS TITLE=CCMSLIB00010137320 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137320 SCANS=7596 56.049328 13.742 59.048977 3.255 70.064888 7.049 83.060226 1.267 84.080528 100.0 84.086136 2.055 84.089569 1.589 84.092262 1.02 91.054008 0.765 96.067848 0.679 105.069702 0.939 111.091537 3.049 120.044235 4.188 132.081085 0.604 133.064667 1.238 134.059845 1.375 135.067657 2.14 136.075485 1.503 146.059998 1.145 148.075714 1.634 160.075867 0.714 161.083939 0.624 162.091125 1.333 173.107941 0.653 173.517624 0.85 173.522919 0.584 175.086731 4.881 176.094543 1.752 178.086349 24.351999 180.101349 0.588 188.130981 2.331 189.102859 0.711 194.117722 2.444 204.12616 1.282 206.117859 8.469 234.136749 8.04 242.078827 2.109 248.152451 0.6 263.17572 1.421 268.094696 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010137321 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137321 SCANS=7597 56.025665 2.307 84.080521 9.477 173.517822 2.94 173.534241 2.015 206.118149 2.847 263.175446 39.396999 504.246277 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137322 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137322 SCANS=7598 56.049313 4.793 59.048943 1.412 70.064896 4.27 84.080505 100.0 84.086143 2.168 84.089539 1.537 84.092201 0.989 98.083687 0.56 111.091454 3.557 133.064697 1.257 134.06012 0.489 135.067749 1.016 136.075333 0.535 148.075638 0.833 161.083115 0.53 162.091385 0.931 165.090408 0.492 173.520203 0.71 173.525528 0.913 175.086441 0.544 178.086319 9.224 180.101929 0.483 188.130951 2.006 194.117905 1.6 204.125839 1.867 206.117889 19.577999 220.132919 0.621 234.136749 10.234 234.1633 0.491 235.144928 0.547 242.078857 1.548 261.161102 0.557 263.175903 19.325001 268.094635 2.047 311.137238 2.753 END IONS BEGIN IONS TITLE=CCMSLIB00010137323 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137323 SCANS=7599 56.049286 13.742 59.04892 3.024 70.064865 7.049 83.060272 1.079 84.080482 100.0 84.086266 2.055 84.08947 1.589 84.092148 0.944 96.067757 0.584 105.069695 0.939 111.091568 3.037 120.044212 4.188 133.064758 1.238 134.059784 1.242 135.06749 2.14 136.0755 1.503 146.060135 1.145 148.075592 1.61 160.075867 0.714 161.083939 0.624 162.091232 1.333 173.522919 0.584 175.086761 4.881 176.094437 1.535 178.086395 24.351999 180.101349 0.588 188.131073 2.331 194.117752 2.444 204.126343 1.139 206.117935 7.944 234.136902 7.521 242.07901 1.504 263.17572 1.276 268.094604 2.082 END IONS BEGIN IONS TITLE=CCMSLIB00010137324 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137324 SCANS=7600 56.025665 2.307 84.080688 9.477 173.518509 2.94 206.118149 2.847 263.175781 39.396999 504.246552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137325 PEPMASS=504.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Preladenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 INCHI=InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) INCHIAUX=DTYWJKSSUANMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137325 SCANS=7601 56.049313 4.832 59.048973 1.423 70.06488 4.112 84.080505 100.0 84.086159 1.869 84.089554 1.55 84.092186 0.869 98.083817 0.543 111.091461 3.563 133.064606 1.233 135.06781 0.805 148.075699 0.84 162.091309 0.938 165.090408 0.496 173.520203 0.715 175.086334 0.548 178.086304 9.3 180.101929 0.487 188.130844 1.937 194.117813 1.613 204.125916 1.883 206.117874 19.739 234.136765 10.318 234.1633 0.495 235.144928 0.551 242.078903 1.561 261.161102 0.562 263.175903 19.483999 268.094666 2.064 311.137268 2.776 END IONS BEGIN IONS TITLE=CCMSLIB00010137326 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137326 SCANS=7602 72.08049 94.315002 149.713287 11.373 149.715805 65.950996 173.515503 18.837 173.523804 33.325001 173.527618 31.964001 324.044403 19.368 391.12439 40.460999 409.134613 100.0 514.20282 37.095001 END IONS BEGIN IONS TITLE=CCMSLIB00010137327 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137327 SCANS=7603 72.08049 94.315002 173.515503 18.837 173.527802 31.964001 324.044403 19.368 391.12439 40.460999 409.134613 100.0 514.20282 37.095001 END IONS BEGIN IONS TITLE=CCMSLIB00010137328 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137328 SCANS=7604 72.08049 100.0 173.52803 33.890999 324.044403 20.535999 409.134399 59.389999 END IONS BEGIN IONS TITLE=CCMSLIB00010137329 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137329 SCANS=7605 173.527557 30.778999 391.123993 40.460999 409.134308 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137330 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137330 SCANS=7606 173.515503 44.054001 391.125092 50.535 409.135559 100.0 514.20282 86.757004 END IONS BEGIN IONS TITLE=CCMSLIB00010137331 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137331 SCANS=7607 48.983978 2.899 55.017834 1.471 61.979149 1.04 62.963146 0.56 64.01812 1.692 72.983879 21.007 74.015045 1.622 76.030685 1.771 82.028687 1.413 90.010445 1.928 92.012978 0.581 94.028633 0.73 98.014954 0.46 99.994751 2.992 100.030693 0.878 100.978851 0.477 101.002563 1.338 102.046295 1.562 115.054138 0.499 118.00531 0.438 125.038513 0.411 126.043648 0.413 126.046303 22.576 127.041557 1.179 128.997482 2.708 130.041321 0.501 142.041214 1.558 144.036896 0.712 146.000229 16.646999 149.698746 0.567 149.703705 0.832 149.710892 1.137 149.715302 2.771 149.718094 1.84 149.722336 1.134 149.725616 0.619 149.72847 0.837 149.734482 0.549 152.049408 1.311 153.057175 7.417 154.041214 14.617 154.065063 0.554 163.966415 71.249001 163.974548 0.428 169.052231 0.511 170.060013 1.931 172.03186 1.115 172.055679 0.843 173.515854 0.843 173.521149 1.544 173.522263 1.433 173.524872 1.745 173.528152 1.208 180.044357 0.68 181.052216 16.386 197.04715 1.03 198.054916 2.236 199.04277 0.794 213.041977 1.416 225.042496 13.4 226.04982 1.86 229.03717 1.211 247.044174 100.0 248.05159 1.191 251.039276 2.05 275.039459 96.426003 276.046936 3.159 279.034576 4.87 292.042572 1.537 304.02829 9.077 354.023926 86.740997 437.012604 2.556 515.997864 7.094 END IONS BEGIN IONS TITLE=CCMSLIB00010137332 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137332 SCANS=7608 163.966415 36.866001 173.515854 0.843 173.52005 1.544 173.524872 1.745 173.528809 1.208 181.052139 1.673 225.042496 13.4 226.049637 1.003 229.03717 1.211 247.044281 100.0 248.051056 0.998 251.039276 2.05 275.039612 96.426003 276.04718 2.247 279.03479 4.87 292.042816 1.537 304.028381 9.077 354.024017 86.740997 437.012604 2.556 515.997864 7.094 END IONS BEGIN IONS TITLE=CCMSLIB00010137333 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137333 SCANS=7609 163.966415 9.757 173.516678 0.843 173.528809 1.208 181.052139 1.673 225.042496 13.4 226.049637 1.003 229.03717 1.211 247.044281 100.0 248.051056 0.998 251.039276 2.05 275.039612 96.426003 276.047302 2.247 279.03479 4.87 292.042816 1.537 304.028381 9.077 354.02475 6.733 END IONS BEGIN IONS TITLE=CCMSLIB00010137334 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137334 SCANS=7610 163.9664 34.123001 173.51503 0.968 173.524521 2.012 275.03952 3.816 276.047058 2.076 354.023956 100.0 437.012817 1.797 END IONS BEGIN IONS TITLE=CCMSLIB00010137335 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137335 SCANS=7611 163.966446 80.420998 173.52005 3.367 173.525223 3.783 354.024017 100.0 437.012482 5.575 515.997864 15.475 END IONS BEGIN IONS TITLE=CCMSLIB00010137336 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137336 SCANS=7612 163.966431 9.757 173.528809 1.208 181.052139 1.673 225.042435 13.4 226.049637 1.003 229.03717 1.211 247.044266 100.0 248.051056 0.998 251.039276 2.05 275.039581 96.426003 276.047302 2.247 279.034821 4.87 292.042816 1.537 304.028351 9.077 354.02475 6.733 END IONS BEGIN IONS TITLE=CCMSLIB00010137337 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137337 SCANS=7613 163.966461 34.123001 173.524521 2.012 275.03952 3.816 276.047058 2.076 354.023926 100.0 437.012817 1.797 END IONS BEGIN IONS TITLE=CCMSLIB00010137338 PEPMASS=515.999 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=MCE-DRUG NAME=Oglemilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137338 SCANS=7614 163.966431 80.420998 173.52005 3.367 354.023834 100.0 437.012482 5.575 515.997559 15.475 END IONS BEGIN IONS TITLE=CCMSLIB00010137339 PEPMASS=411.18 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=MCE-DRUG NAME=alpha-Mangostin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137339 SCANS=7615 55.017876 1.972 115.054253 1.305 144.056931 1.626 149.716232 7.951 159.044098 1.45 165.018356 0.981 171.044128 1.105 172.051987 1.313 173.519394 2.562 173.522446 3.216 173.524796 3.723 173.529831 2.139 200.046829 2.351 227.034332 1.67 228.041687 5.142 239.034164 1.487 243.065674 6.353 255.029007 3.167 256.036469 7.612 257.044678 3.937 271.060181 23.618999 272.067841 9.475 279.065735 1.754 283.024323 0.954 284.031891 38.019001 285.039825 6.736 293.0448 4.939 297.039398 17.108 299.055206 29.981001 305.082611 2.285 307.060333 8.746 311.055359 5.885 322.08371 5.398 325.070679 7.399 337.106781 11.134 355.117615 100.0 411.181091 6.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137340 PEPMASS=411.18 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=MCE-DRUG NAME=alpha-Mangostin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137340 SCANS=7616 173.519394 2.562 173.525543 3.723 173.529831 2.139 228.041336 3.254 243.065796 6.353 256.036316 7.612 257.044678 3.937 271.06012 23.618999 272.067841 9.475 284.03183 38.019001 285.039825 6.736 293.0448 4.939 297.039398 17.108 299.055145 29.981001 305.082611 2.285 307.060333 8.746 311.055359 5.885 322.08371 5.398 325.070679 7.399 337.106781 11.134 355.117615 100.0 411.181091 6.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137341 PEPMASS=411.18 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=MCE-DRUG NAME=alpha-Mangostin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137341 SCANS=7617 173.519394 6.74 228.041336 8.558 243.065796 16.711 256.036316 20.021999 257.044678 10.355 271.06012 62.124001 272.067841 24.922001 284.03183 100.0 285.039825 17.718 293.0448 12.992 297.039398 44.998001 299.055267 78.859001 305.082611 6.011 307.060333 23.003 311.055359 15.479 322.08371 14.199 325.070679 19.461 END IONS BEGIN IONS TITLE=CCMSLIB00010137342 PEPMASS=411.18 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=MCE-DRUG NAME=alpha-Mangostin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137342 SCANS=7618 173.529831 2.417 299.054779 9.536 337.106781 12.576 355.117523 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137343 PEPMASS=411.18 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=MCE-DRUG NAME=alpha-Mangostin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137343 SCANS=7619 173.525543 3.723 355.117706 100.0 411.181091 6.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137344 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cariprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137344 SCANS=7620 41.038715 1.262 42.033905 3.383 43.054359 1.165 44.049553 11.258 46.065022 60.761002 46.067394 2.552 55.054291 3.786 56.049519 1.986 58.065117 28.155001 65.038612 2.385 67.054199 66.671997 70.065079 19.339001 72.044205 34.134998 72.080742 6.232 75.022903 5.105 79.021111 2.55 79.054253 5.68 81.069855 20.729 84.08075 4.613 89.038582 4.182 89.070625 11.849 90.046402 5.809 91.054237 8.707 98.083862 1.315 107.085556 1.288 109.101082 18.198999 116.049576 1.345 117.05732 31.093 118.065163 17.493999 125.015129 1.688 126.02317 1.99 129.010239 1.939 132.960785 1.735 138.010437 1.664 139.005814 1.663 149.713806 2.321 149.716034 9.383 152.026199 37.271999 152.062042 1.248 152.143326 3.305 153.033997 72.889 160.979416 2.071 166.042221 1.314 171.971802 7.323 172.966934 2.96 173.518188 3.57 173.521317 2.165 173.524582 4.494 173.527237 4.204 173.987473 3.398 188.002899 100.0 195.068939 1.501 195.149246 71.376999 200.002975 9.904 202.018661 1.661 207.149689 1.424 228.02179 7.495 231.045273 10.323 243.045105 19.577 339.139374 6.459 380.129242 2.031 382.144989 50.807999 427.203186 65.314003 END IONS BEGIN IONS TITLE=CCMSLIB00010137345 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cariprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137345 SCANS=7621 44.04953 7.525 46.065022 60.761002 46.067394 2.552 58.06506 28.155001 67.0541 47.987999 70.065018 19.339001 72.044205 34.134998 72.080688 6.232 79.021111 2.55 81.069771 11.616 84.080696 4.613 89.070625 11.849 109.100975 18.198999 117.057411 2.839 152.026169 10.206 152.143188 3.305 153.033844 44.653 171.972153 3.1 173.518188 3.57 173.528061 4.204 188.002731 100.0 195.149017 41.425999 200.00293 9.904 228.021729 7.495 231.045135 9.153 243.044815 9.926 339.139404 6.459 382.144897 50.807999 427.203186 65.314003 END IONS BEGIN IONS TITLE=CCMSLIB00010137346 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cariprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137346 SCANS=7622 44.04953 7.525 46.065178 32.133999 58.065113 28.155001 67.054161 47.987999 70.065063 19.339001 72.044304 34.134998 72.080688 6.232 79.021111 2.55 81.069771 11.616 84.080696 4.613 89.070946 5.744 109.101059 18.198999 117.057411 2.839 152.026169 10.206 152.143188 3.305 153.033905 44.653 171.972153 3.1 188.002792 100.0 195.149139 41.425999 200.002914 9.904 228.021729 7.495 231.04509 9.153 243.044937 6.426 382.144226 14.009 END IONS BEGIN IONS TITLE=CCMSLIB00010137347 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cariprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137347 SCANS=7623 46.06498 28.799999 173.528061 6.437 382.144226 14.673 427.203186 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137348 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cariprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137348 SCANS=7624 46.064949 100.0 46.067394 4.2 58.064854 11.508 67.053864 19.99 70.064819 7.276 72.044029 30.412001 89.070473 19.500999 109.100807 14.157 153.033569 14.745 173.518188 5.875 188.002533 52.445 195.148849 48.342999 200.002975 7.548 231.045181 12.465 243.044739 16.336 339.139404 10.63 382.145203 83.619003 END IONS BEGIN IONS TITLE=CCMSLIB00010137349 PEPMASS=228.034 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=MCE-DRUG NAME="1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc(C23CNCC2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2 INCHIAUX=BSMNRYCSBFHEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137349 SCANS=7625 42.03389 0.504 44.009789 0.09 44.049545 0.202 46.749329 0.148 46.968338 0.113 48.984016 0.17 51.02298 0.146 54.046383 0.118 55.054203 0.184 56.049507 2.35 57.006771 0.246 57.010147 0.195 58.065155 0.282 62.015114 1.859 63.022942 2.986 64.030739 0.655 65.038551 3.234 66.046364 0.207 67.041504 0.176 68.049477 0.269 69.057251 1.42 72.983932 5.28 74.015121 0.089 74.999611 0.228 75.022903 0.388 78.033859 0.082 82.065117 0.935 82.945 0.369 86.963165 0.096 87.022919 0.414 88.030731 1.493 89.038551 14.405 89.041748 0.097 90.046371 8.842 91.054222 2.347 96.044441 0.087 96.983948 1.838 98.99958 3.993 102.046448 0.298 106.944984 0.121 108.960709 0.066 108.983986 0.203 113.038574 0.471 114.033844 0.213 114.046432 0.241 115.041611 0.347 115.04937 0.136 115.054214 24.565001 115.056801 0.228 115.058914 0.199 116.049454 1.402 116.061951 0.097 117.05249 0.146 117.057259 24.704 117.059303 0.226 117.061821 0.248 117.065453 0.311 122.994377 0.068 122.999573 13.625 123.001732 0.143 123.004753 0.096 124.007423 4.589 125.015236 8.323 126.046417 0.144 126.994682 0.094 128.002335 0.135 130.065002 0.238 132.056946 0.154 132.960693 1.666 134.060013 0.663 136.007553 0.242 137.002762 0.147 139.054245 3.913 140.062103 1.404 141.063446 0.166 141.069885 41.287998 141.072449 0.416 141.076065 0.291 141.079407 0.506 141.095306 0.202 143.072983 0.486 144.055649 0.224 144.960663 0.127 145.968521 0.29 146.976273 0.085 148.007446 0.248 149.015289 2.547 149.706192 0.147 149.71254 0.14 149.715622 0.294 149.717712 0.242 149.720459 0.12 149.723633 0.119 149.729187 0.092 150.01059 0.224 150.023209 2.06 151.018356 12.907 151.022049 0.089 152.026184 12.263 154.005508 0.089 157.088608 0.417 158.945755 0.206 158.968582 0.315 158.976318 45.789001 158.98407 0.346 159.984146 0.884 160.973404 0.665 162.023026 0.194 162.971329 0.391 164.001053 0.276 164.026077 0.506 165.034088 0.179 169.968597 0.345 170.976868 0.233 171.971695 4.749 172.966904 1.282 172.991791 0.241 173.521988 0.288 173.524994 0.163 173.987411 0.714 175.031113 5.717 176.020676 0.213 176.029709 0.271 176.031845 0.184 176.038895 37.501999 176.047852 0.21 176.050232 0.085 176.074478 0.231 177.034225 0.177 178.042038 0.684 182.976547 1.713 184.992233 3.731 185.987411 11.128 186.006165 0.181 186.955688 0.474 186.963455 0.288 186.985199 0.418 186.995178 67.304001 187.002731 0.195 187.005081 0.475 187.007782 0.197 187.026566 0.392 187.034454 0.479 187.045731 0.149 189.982239 0.219 190.041656 0.106 192.05777 0.527 193.042236 0.513 193.065613 1.456 195.984329 1.224 200.003067 0.175 203.037292 0.805 203.998459 0.542 211.007996 24.719 213.011032 0.137 226.01825 0.23 227.966507 0.217 227.981461 0.759 227.99234 0.636 228.034576 100.0 228.077393 0.39 228.088028 0.718 228.102951 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010137350 PEPMASS=228.034 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=MCE-DRUG NAME="1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc(C23CNCC2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2 INCHIAUX=BSMNRYCSBFHEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137350 SCANS=7626 42.033829 0.452 44.049545 0.202 46.7477 0.144 46.749756 0.146 55.054203 0.184 56.049507 2.35 57.006771 0.246 57.010147 0.195 58.065155 0.282 65.038467 1.256 67.041504 0.176 68.049477 0.269 69.057251 1.42 82.065117 0.935 89.038727 0.298 98.999474 0.392 115.054169 3.903 116.049416 0.222 117.057228 17.878 117.065453 0.311 122.999519 2.173 124.007355 0.603 125.015198 3.702 130.065002 0.238 132.961166 0.207 134.059891 0.443 136.007553 0.242 139.054214 1.594 140.062164 1.404 141.06987 37.048 141.079819 0.506 141.095306 0.202 143.073013 0.486 149.01532 2.547 150.023209 2.06 151.018417 6.357 152.026184 12.263 157.088608 0.417 158.945755 0.206 158.976395 35.419998 159.984161 0.884 160.973434 0.665 162.023026 0.194 164.026062 0.506 165.034088 0.179 170.976868 0.233 171.971756 4.043 172.991791 0.241 173.521133 0.288 173.987427 0.617 175.031219 3.871 176.020676 0.213 176.039001 36.330002 176.074478 0.231 177.034515 0.177 178.042084 0.684 182.976654 1.713 184.992233 3.731 185.987503 11.128 186.006165 0.181 186.955688 0.474 186.963455 0.288 186.9953 63.558998 187.026566 0.392 187.034454 0.479 187.045731 0.149 192.057846 0.527 193.042404 0.513 193.065613 1.456 195.984375 1.224 200.003067 0.175 203.037308 0.805 203.998459 0.542 211.008026 24.719 213.011032 0.137 226.01825 0.23 227.966507 0.217 227.981461 0.759 227.99234 0.636 228.034576 100.0 228.077393 0.39 228.088028 0.718 228.102951 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010137351 PEPMASS=228.034 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=MCE-DRUG NAME="1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc(C23CNCC2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2 INCHIAUX=BSMNRYCSBFHEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137351 SCANS=7627 42.033806 1.219 44.049454 0.545 55.054203 0.497 56.049381 2.362 65.038422 3.389 67.041504 0.476 68.049393 0.726 69.057114 2.032 82.065063 0.734 89.038727 0.803 98.999474 1.058 115.054169 10.534 116.049416 0.598 117.057228 48.256001 117.065453 0.84 122.999519 5.867 124.007355 1.628 125.015198 9.993 130.065002 0.643 132.961166 0.559 134.059891 1.195 136.007553 0.654 139.054214 4.302 140.062164 3.789 141.069855 100.0 141.079819 1.365 141.095306 0.545 143.073013 1.311 149.01532 6.875 150.023163 5.56 151.018402 17.159 152.026184 33.101002 157.08876 0.759 158.945755 0.557 158.976364 95.607002 159.984161 2.387 160.973465 1.47 162.023026 0.523 164.025925 1.366 165.034409 0.483 171.971771 10.912 173.521057 0.778 175.031265 8.24 176.039047 31.386999 177.034515 0.478 178.042023 1.592 182.976669 4.624 185.987488 30.037001 186.995346 87.410004 187.03447 0.613 192.057495 0.74 195.984421 3.305 END IONS BEGIN IONS TITLE=CCMSLIB00010137352 PEPMASS=228.034 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=MCE-DRUG NAME="1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc(C23CNCC2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2 INCHIAUX=BSMNRYCSBFHEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137352 SCANS=7628 42.033878 0.305 44.049637 0.31 46.7477 0.226 46.749756 0.229 56.049534 3.697 58.065155 0.443 65.038612 0.657 68.049583 0.34 69.057281 2.235 82.065109 1.471 117.057335 0.308 141.070038 2.946 149.01532 1.26 150.023209 1.974 151.018387 0.702 152.026291 0.684 157.088425 0.656 158.976364 53.501999 160.973511 1.046 164.02626 0.644 165.033722 0.257 170.976868 0.367 171.971695 0.781 172.991791 0.378 173.521271 0.216 173.987427 0.971 175.031174 6.09 176.03894 57.16 176.074478 0.363 178.042068 1.076 182.976532 2.506 184.992081 5.857 185.987366 5.587 186.006165 0.284 186.955688 0.746 186.963455 0.452 186.995193 100.0 187.026566 0.617 187.034439 0.753 187.045731 0.234 192.057724 0.829 193.042267 0.808 193.065628 2.291 195.984406 0.991 200.003067 0.275 203.037231 1.267 203.998352 0.451 211.007904 23.281 213.011032 0.215 226.01825 0.362 227.981598 0.361 228.034363 51.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010137353 PEPMASS=228.034 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=MCE-DRUG NAME="1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(Cl)cc(C23CNCC2C3)cc1 INCHI=InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2 INCHIAUX=BSMNRYCSBFHEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137353 SCANS=7629 56.049538 1.64 57.006771 0.246 57.010147 0.195 69.05732 0.731 82.06514 0.786 141.070114 0.28 149.015366 0.259 150.023621 0.289 151.018692 0.261 157.088745 0.256 158.976547 14.85 160.973221 0.355 164.026016 0.221 171.971725 0.214 173.987427 0.309 175.031281 1.372 176.020676 0.213 176.039139 15.311 178.042221 0.268 182.977036 0.445 184.992386 3.731 185.987656 3.547 186.995468 29.361 192.058212 0.438 193.042694 0.228 193.065582 1.139 195.984085 0.215 203.037476 0.404 203.998505 0.542 211.008102 24.719 227.966507 0.217 227.981415 0.759 227.99234 0.636 228.034653 100.0 228.077393 0.39 228.088028 0.718 228.102951 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010137354 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137354 SCANS=7630 42.012726 0.658 42.015026 1.004 42.03384 0.621 44.763645 0.263 50.015144 0.538 51.022964 0.733 52.018242 0.297 52.030796 0.753 53.03862 0.447 54.033859 0.475 55.017941 0.161 57.013535 0.575 63.022926 0.667 64.018188 0.27 66.033783 0.163 66.046379 0.548 67.029076 0.276 74.015091 0.746 75.022911 0.941 76.018143 0.835 76.030724 6.198 77.013382 1.044 77.026001 0.335 77.038551 0.485 78.033775 0.519 78.046387 5.625 79.041656 0.742 81.013481 0.607 81.044662 0.31 82.052483 0.424 83.029137 0.335 85.007332 0.207 86.015099 0.204 87.022903 0.805 88.018211 0.37 89.038551 0.475 90.033752 0.258 91.029083 0.178 91.054176 0.555 92.036835 0.233 93.044617 0.263 94.04126 0.218 95.049133 1.365 96.044357 0.438 98.015083 1.114 99.022934 1.278 100.01812 0.167 101.038567 0.322 102.046394 17.313 103.029076 0.828 103.041618 2.391 104.03685 0.216 105.013519 0.418 105.044846 0.325 105.057343 1.277 107.029121 0.438 108.055573 3.08 109.007256 0.337 109.050873 0.277 110.015099 0.426 111.022919 0.476 112.018188 0.398 113.038551 0.194 114.033836 0.198 114.046432 0.212 117.044708 0.18 118.040146 0.148 118.052467 0.42 119.049156 0.712 119.060242 4.617 119.999451 0.244 120.044373 0.17 121.007202 0.182 121.039757 0.164 122.015091 1.473 122.034866 0.651 123.010323 0.183 123.022911 0.929 124.018158 0.283 125.038521 0.557 128.049484 5.931 129.044739 0.853 129.051514 0.447 129.057281 63.693001 129.059601 0.638 129.062607 0.562 129.064636 0.314 130.039978 4.038 131.02916 1.702 131.999466 0.309 132.024506 0.186 132.036926 0.206 132.044601 0.168 132.055588 2.015 133.007172 0.192 133.044861 0.204 134.015137 0.291 135.0103 0.178 135.022949 0.189 136.018265 0.286 137.038605 0.372 138.033813 0.477 140.049545 0.28 141.057312 1.508 144.037048 0.473 144.044495 0.395 144.055603 2.514 145.044937 0.311 145.051117 0.341 145.063431 11.45 145.06694 0.158 146.015121 0.525 146.039993 0.188 146.060104 1.581 147.010376 0.201 147.022827 0.17 148.030731 0.185 148.055725 0.152 149.03862 0.421 149.698944 0.266 149.704224 0.168 149.707458 0.286 149.712158 0.641 149.714218 0.464 149.716019 0.652 149.719315 0.344 149.723755 0.606 149.732391 0.148 150.046432 1.399 151.035416 1.074 151.041489 0.19 152.049545 0.289 153.044708 0.209 154.039902 0.218 155.029099 0.287 155.06044 0.366 156.024414 0.173 156.04451 0.191 157.044891 0.455 157.050659 0.416 158.0401 3.864 159.048004 0.688 159.066605 13.358 160.055801 0.481 161.038666 0.958 161.047226 5.604 162.033936 0.553 163.041733 0.237 163.054581 0.193 164.049576 1.185 165.044846 0.533 168.037109 1.365 168.044586 0.188 169.044891 0.16 169.064911 0.891 170.060257 0.247 171.048538 0.394 171.066742 0.841 172.055847 1.595 173.051147 0.452 173.51416 0.326 173.516754 0.531 173.523148 0.653 173.525558 0.474 173.528244 0.418 173.531052 0.379 174.046738 0.224 175.04184 0.476 176.050049 0.19 176.06221 0.232 177.044846 0.188 177.057587 0.548 178.046494 8.754 178.065262 0.813 179.029358 0.516 179.042313 0.19 179.044968 0.648 179.05423 100.0 179.060471 0.557 179.063522 0.673 179.066132 0.234 179.068253 0.59 180.037186 0.277 180.055954 1.096 181.044952 1.006 182.040176 1.128 183.035263 0.171 183.047943 0.17 184.043167 0.189 184.055847 0.902 185.051132 1.778 186.034012 1.1 186.058792 0.646 187.041809 0.72 187.055405 1.717 188.049698 2.046 189.044861 0.76 189.057327 0.236 190.046524 0.544 190.052521 0.155 191.054428 4.81 191.06041 0.357 192.068222 0.225 194.060135 1.246 195.047943 0.961 195.05545 0.308 196.05336 0.284 196.05574 1.116 197.051041 0.8 198.071854 0.505 199.041794 0.27 199.06694 0.481 200.062042 0.515 201.057327 0.401 202.052704 0.261 202.065475 0.157 203.060547 1.334 203.073196 0.339 204.049713 0.423 204.055725 0.635 204.068375 0.483 204.080963 1.63 205.045731 0.154 205.051453 0.146 205.057343 16.723 205.076279 3.143 206.040298 0.896 206.071487 0.222 207.035706 0.169 207.048065 0.426 207.055695 0.178 208.055862 1.271 209.05127 0.717 209.064056 0.744 210.059006 1.848 211.066895 1.483 212.037399 0.153 212.049957 0.489 212.062271 0.239 213.044952 1.494 214.052795 0.929 215.060684 1.97 216.055862 0.228 216.063095 0.379 216.068451 0.676 217.063568 0.224 218.060318 0.243 221.050934 0.358 221.071732 0.247 222.058441 0.557 222.071609 1.163 223.066864 11.161 223.079391 0.351 224.037384 0.146 224.062271 0.751 224.074677 0.196 224.087387 0.183 225.05751 0.315 225.082779 0.551 226.052765 0.431 227.060684 0.325 228.055771 0.172 228.068512 0.268 229.076447 0.594 230.071594 0.565 231.035446 0.145 231.06691 0.194 231.07933 0.229 232.056152 0.177 232.086975 0.975 233.051163 0.91 234.059036 0.979 235.067062 1.437 236.062241 0.215 236.074951 0.259 237.04483 0.188 237.070236 2.274 239.060638 0.368 240.055923 0.534 241.063614 1.182 242.071472 1.91 243.076111 0.51 251.084808 0.413 252.09346 1.635 256.087189 0.763 261.07074 0.677 262.07785 1.153 267.079193 0.604 268.074982 1.167 269.082489 1.148 270.076965 0.252 274.078125 0.305 275.085693 0.278 280.087402 0.488 281.08429 0.415 282.091583 0.654 283.098145 0.373 286.07724 0.204 288.080261 0.256 289.088318 0.22 295.086639 0.429 297.088409 0.205 301.090179 0.482 303.104126 0.28 308.094666 0.212 309.098999 0.316 310.109528 0.532 314.084625 0.758 328.10202 0.237 336.092865 0.235 338.117004 0.268 358.121643 0.754 378.127411 47.983002 END IONS BEGIN IONS TITLE=CCMSLIB00010137355 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137355 SCANS=7631 42.012726 1.371 42.015026 2.092 42.033817 1.295 78.033577 0.425 81.044601 0.646 82.052483 0.884 93.044617 0.549 105.044983 0.453 108.055481 1.128 118.052429 0.849 119.060242 9.623 128.049957 0.512 129.057205 8.005 130.039978 1.763 132.055435 2.618 141.057343 1.883 144.055557 1.509 145.050629 0.711 145.063385 10.105 155.060684 0.52 157.050659 0.867 159.066574 12.175 171.048874 0.821 171.066742 1.752 172.055893 3.325 173.051147 0.941 173.51416 0.679 173.516754 1.107 173.521149 0.915 173.528244 0.871 173.531052 0.789 178.046509 8.007 179.05426 90.769997 179.068253 1.23 180.056534 0.686 184.055832 1.879 185.051147 3.706 186.058777 1.346 190.046692 1.022 191.054565 10.025 192.068085 0.467 196.05336 0.591 198.071854 1.053 199.06694 1.002 200.062042 1.074 203.06041 1.367 204.081009 0.976 205.057343 14.577 205.076614 1.902 209.064468 1.32 210.059052 1.489 211.06694 3.091 215.060974 1.461 216.063782 0.79 221.050461 0.464 221.072388 0.515 222.057144 0.431 223.067001 11.23 224.062622 1.008 225.082962 1.148 229.076965 0.58 232.086655 2.031 235.067108 2.996 236.074997 0.54 237.070267 4.738 241.063293 0.729 242.071518 3.98 243.076111 1.063 251.084808 0.861 252.09346 3.407 256.087189 1.59 261.07074 1.412 262.07785 2.402 267.079193 1.258 268.074982 2.433 269.082489 2.392 270.076965 0.525 274.078125 0.636 275.085693 0.579 280.087402 1.016 281.08429 0.865 282.091583 1.364 283.098145 0.777 286.07724 0.426 288.080261 0.534 289.088318 0.458 295.086639 0.895 297.088409 0.427 301.090179 1.004 303.104126 0.584 308.094666 0.441 309.098999 0.659 310.109528 1.109 314.084625 1.579 328.10202 0.493 336.092865 0.489 338.117004 0.558 358.121643 1.57 378.127411 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137356 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137356 SCANS=7632 42.033817 1.426 78.033577 0.469 81.044601 0.712 82.052483 0.974 93.044617 0.605 105.044983 0.499 108.055481 1.243 118.052429 0.935 119.060242 10.602 128.049957 0.564 129.057205 8.819 130.039978 1.943 132.055435 2.885 141.057343 2.075 144.055557 1.662 145.050629 0.783 145.063385 11.132 155.060684 0.572 157.050659 0.955 159.066574 13.412 171.048874 0.904 171.066742 1.931 172.055893 3.663 173.051147 1.037 173.51416 0.748 173.517044 1.22 173.521713 0.948 173.528244 0.959 173.531342 0.869 178.046509 8.821 179.05426 100.0 179.068253 1.355 180.056534 0.756 184.055832 2.07 185.051147 4.083 186.058777 1.483 190.046692 1.126 191.054565 11.045 192.068085 0.514 196.05336 0.651 198.071854 1.16 199.06694 1.104 200.062042 1.183 203.06041 1.506 204.081009 1.075 205.057343 16.059 205.076614 2.095 209.064468 1.454 210.059052 1.64 211.06694 3.405 215.060974 1.61 216.063782 0.871 221.050461 0.512 221.072388 0.567 222.057144 0.475 223.067001 12.372 224.062622 1.11 225.082962 1.265 229.076965 0.639 232.086655 2.238 235.067108 3.3 236.074997 0.595 237.070267 5.22 241.063293 0.804 242.071518 4.384 243.076111 1.172 251.084808 0.948 252.09346 3.754 256.087189 1.751 261.07074 1.555 262.07785 2.647 267.079193 1.386 268.074982 2.68 269.082489 2.635 270.076965 0.578 274.078125 0.7 275.085693 0.638 280.087402 1.12 281.08429 0.953 282.091583 1.502 283.098145 0.856 286.07724 0.469 288.080261 0.588 289.088318 0.504 295.086639 0.986 297.088409 0.471 301.090179 1.106 303.104126 0.644 308.094666 0.486 309.098999 0.726 310.109528 1.221 314.084625 1.74 328.10202 0.544 336.092865 0.539 338.117004 0.614 358.122437 0.896 378.128174 3.874 END IONS BEGIN IONS TITLE=CCMSLIB00010137357 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137357 SCANS=7633 42.012726 1.371 42.015026 2.092 173.51619 0.586 173.52063 0.915 173.530655 0.593 358.121216 1.57 378.127411 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137358 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137358 SCANS=7634 42.033939 0.904 78.033577 0.48 82.052467 0.998 93.044617 0.62 105.044983 0.511 108.055511 1.273 118.05262 0.958 119.060257 9.809 128.049957 0.578 129.05722 9.036 130.039978 1.99 132.055313 2.541 141.057388 1.933 144.055466 1.022 145.050629 0.803 145.063339 11.406 155.060684 0.586 157.0504 0.539 159.066498 12.843 171.049744 0.57 171.066559 1.978 172.055756 3.708 173.528244 0.983 178.046326 6.836 179.054169 100.0 179.068253 1.388 180.056061 0.775 184.055542 1.879 185.051041 3.11 186.058777 1.519 190.04689 1.154 191.054367 10.475 192.068085 0.527 196.05336 0.667 198.071777 0.605 199.067032 0.638 200.06134 1.213 203.060013 1.543 204.081085 1.006 205.05722 16.392 205.076309 1.818 209.064102 1.49 210.05899 1.68 211.06694 3.489 215.060654 1.649 216.063553 0.892 221.050461 0.524 221.072388 0.581 222.057144 0.487 223.066803 12.676 224.062836 1.137 225.083008 1.296 229.076965 0.654 232.086594 2.293 235.066757 3.381 236.074997 0.609 237.070129 5.348 241.063492 0.823 242.071274 4.492 243.075485 0.903 252.093246 3.807 256.086823 1.794 261.070496 1.594 262.077606 2.709 267.079102 1.42 268.074951 2.746 269.08194 2.699 270.076965 0.593 274.078125 0.717 275.085693 0.654 280.0867 1.147 281.082825 0.632 282.091827 1.539 283.098175 0.72 286.07724 0.48 288.080261 0.603 289.088318 0.517 295.08609 1.01 297.088409 0.482 301.090179 1.133 303.104126 0.659 308.094666 0.498 309.098999 0.744 310.109131 1.251 314.084015 1.783 328.10202 0.557 336.092865 0.553 338.117004 0.629 358.122437 0.918 378.127563 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010137359 PEPMASS=378.127 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=MCE-DRUG NAME=JNJ-38877605 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137359 SCANS=7635 42.012726 1.371 42.015026 2.092 173.52063 0.915 358.121216 1.57 378.12738 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137360 PEPMASS=437.999 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=MCE-DRUG NAME=Epacadostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO INCHI=InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) INCHIAUX=FBKMWOJEPMPVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137360 SCANS=7636 42.033882 4.481 44.049507 76.790001 45.033516 1.215 55.029106 4.81 57.044685 6.849 59.060337 3.358 69.044685 4.662 70.052551 3.493 71.06031 9.389 82.021278 1.723 83.047676 3.849 84.055489 5.698 85.063522 1.584 86.071182 10.159 94.021309 11.128 94.039864 3.84 96.055496 29.280001 97.063408 2.414 109.032135 31.250999 112.031776 6.818 112.050606 2.799 120.044296 3.568 123.022102 3.16 134.027374 2.635 136.04277 2.688 147.035095 5.83 149.037903 3.599 149.051025 4.872 149.711624 1.957 149.715561 10.444 149.718185 4.503 149.720398 1.433 160.939804 5.81 161.038376 14.16 162.046082 13.988 170.067184 4.441 172.939758 1.377 173.051163 2.283 173.520065 4.059 173.522125 2.607 173.524109 5.093 173.526794 2.271 174.046341 9.414 174.058716 2.653 175.028336 6.984 175.054367 6.822 176.03804 1.663 177.033401 9.418 178.041138 2.965 187.950485 49.263 188.062408 2.895 188.957977 3.774 190.950302 6.544 198.942932 4.772 199.95047 10.597 200.945923 26.341999 201.057251 3.722 201.929688 3.116 202.065048 3.706 202.077499 1.573 203.085541 1.896 213.953476 5.788 215.073105 3.51 216.977463 1.766 224.945953 13.295 226.961746 8.079 228.940857 3.451 229.076111 1.686 238.949646 3.444 239.956818 23.844999 240.940796 73.584999 240.977005 1.768 250.961441 1.833 255.951401 11.833 282.003967 9.903 307.99411 1.828 308.978394 30.978001 309.974518 3.68 312.001678 2.648 312.025513 3.363 323.989136 1.553 326.004669 9.465 341.999542 24.837 359.026031 100.0 420.972931 30.287001 437.999969 5.644 END IONS BEGIN IONS TITLE=CCMSLIB00010137361 PEPMASS=437.999 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=MCE-DRUG NAME=Epacadostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO INCHI=InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) INCHIAUX=FBKMWOJEPMPVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137361 SCANS=7637 42.033859 4.481 44.049458 54.828999 55.029114 4.81 57.044666 6.849 69.04467 4.662 70.052582 2.822 71.060257 9.092 83.047676 3.849 84.05545 5.698 86.071121 5.076 94.039803 3.84 96.055435 29.280001 109.032104 31.250999 112.031525 2.968 112.050713 2.799 120.044296 3.568 123.022102 3.16 136.04277 2.688 147.034988 5.83 149.037903 3.599 149.051025 4.872 160.939896 5.81 161.038254 13.772 162.046021 13.988 173.519791 4.059 173.522873 4.431 174.046356 9.414 175.028229 6.984 175.054398 6.822 177.033401 9.418 178.041138 2.965 187.950394 49.263 188.062515 2.895 188.957977 3.774 198.942932 4.772 199.950439 10.597 200.945755 9.874 201.057251 3.722 201.929688 3.116 202.065048 3.706 213.953476 5.788 215.073242 3.51 224.945892 13.295 226.961792 8.079 228.940857 3.451 238.949646 3.444 239.956711 23.844999 240.940598 73.584999 255.951324 11.833 282.003998 6.91 308.978271 14.515 309.974518 3.68 326.004517 6.863 341.999542 11.296 359.026031 100.0 420.972992 30.287001 437.999969 5.644 END IONS BEGIN IONS TITLE=CCMSLIB00010137362 PEPMASS=437.999 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=MCE-DRUG NAME=Epacadostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO INCHI=InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) INCHIAUX=FBKMWOJEPMPVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137362 SCANS=7638 42.033859 6.089 44.049519 74.510002 55.029114 6.537 57.044666 9.308 69.04467 6.335 70.052582 3.835 71.060257 12.356 83.047676 5.231 84.05545 7.743 86.071121 6.897 94.039803 5.219 96.055496 39.791 109.032104 42.469002 112.031525 4.034 112.050713 3.804 120.044296 4.849 123.022102 4.295 136.04277 3.653 147.034988 7.923 149.037903 4.89 149.051025 6.621 160.939896 7.896 161.038254 18.716 162.046021 19.009001 173.522873 6.022 174.046356 12.793 175.028503 5.628 175.054398 9.271 177.033401 12.799 178.041138 4.029 187.95047 66.946999 188.062515 3.935 188.957977 5.129 198.942932 6.485 199.950439 14.4 200.945755 13.418 201.057251 5.057 201.929688 4.234 202.065048 5.037 213.953476 7.866 215.073242 4.77 224.945892 18.066999 226.961792 10.98 238.949646 4.68 239.956787 32.403999 240.940598 100.0 255.951324 16.080999 282.003998 9.39 308.978271 19.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137363 PEPMASS=437.999 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=MCE-DRUG NAME=Epacadostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO INCHI=InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) INCHIAUX=FBKMWOJEPMPVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137363 SCANS=7639 44.049286 4.653 173.519791 4.059 187.949951 3.489 239.956909 3.586 341.999329 2.956 359.026123 100.0 420.973114 30.287001 437.999969 5.644 END IONS BEGIN IONS TITLE=CCMSLIB00010137364 PEPMASS=437.999 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=MCE-DRUG NAME=Epacadostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO INCHI=InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) INCHIAUX=FBKMWOJEPMPVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137364 SCANS=7640 44.049267 13.129 96.055145 6.348 175.028076 7.217 187.950211 12.118 228.940857 3.567 239.956512 12.102 255.95134 9.962 309.974518 3.803 326.004517 7.093 341.999603 11.674 359.02594 100.0 420.972839 23.752001 END IONS BEGIN IONS TITLE=CCMSLIB00010137365 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137365 SCANS=7641 42.033619 2.282 60.044106 35.719002 60.047661 1.235 63.022663 1.783 65.038246 0.836 77.0382 0.838 78.046051 3.018 79.041336 2.285 89.038239 5.613 90.046082 2.799 91.053902 2.557 95.048828 1.727 103.053833 2.531 104.049156 9.013 105.056992 10.613 106.064758 1.111 116.049202 2.493 117.057014 8.728 118.064865 3.145 121.051903 1.035 121.064537 4.301 130.064819 3.503 131.072617 2.652 133.05191 16.757999 134.05986 4.712 135.067245 0.718 136.075394 4.19 139.054581 0.709 147.067596 2.956 148.075394 49.221001 148.087051 0.663 149.083221 1.562 149.70665 0.635 149.709915 1.315 149.714233 2.063 149.717087 1.978 149.721024 1.506 149.723267 0.871 150.046188 1.708 150.090988 2.334 151.053833 0.803 151.07486 0.66 152.061829 4.1 153.069366 1.197 162.091217 13.662 163.054276 2.153 164.062103 0.966 165.069809 2.86 166.064682 0.681 167.070328 0.856 167.073181 1.887 173.517532 0.674 173.520355 0.945 173.524979 1.055 173.529312 0.894 180.080551 0.899 181.064713 2.224 182.072556 1.436 183.067261 1.002 184.075714 0.874 195.06691 0.679 195.081085 0.657 196.07579 1.508 198.067505 0.871 198.091171 1.494 200.07045 0.642 209.083328 0.803 210.0681 1.461 210.091644 2.019 211.059708 0.681 211.063538 1.397 211.099304 1.684 212.070587 1.222 221.059769 0.835 222.068451 0.714 224.069946 0.772 225.091125 2.47 226.063416 0.625 226.086548 2.688 227.094467 1.352 228.065796 0.842 238.062256 0.749 238.086487 2.291 239.057404 0.643 239.09375 1.029 240.065933 0.93 240.101227 1.288 241.085037 0.757 242.117279 1.904 252.102692 0.782 253.085419 2.389 253.110519 2.183 254.081055 3.328 254.11702 1.097 255.089401 1.063 256.133484 0.712 258.112152 1.26 268.097412 1.156 269.080292 1.178 269.105408 1.521 270.112518 10.882 284.128784 3.713 285.136383 10.242 286.107666 12.211 301.131226 3.217 316.154572 100.0 316.241547 0.804 403.187164 5.281 END IONS BEGIN IONS TITLE=CCMSLIB00010137366 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137366 SCANS=7642 42.033619 2.282 60.044106 35.719002 60.047661 1.235 117.056732 1.748 130.064636 3.001 131.072388 2.014 133.051727 5.733 134.059601 2.036 135.067245 0.718 136.075272 4.19 147.06752 1.604 148.075409 28.423 149.082901 1.514 150.09108 2.334 162.091156 7.65 167.070541 0.856 173.517532 0.674 173.521973 0.813 173.525085 0.81 173.528732 0.707 181.064697 1.134 198.090271 0.898 210.091324 0.97 225.090668 2.47 226.086548 2.257 227.094864 0.788 238.086212 2.291 239.093842 0.714 240.101227 1.288 241.085037 0.757 242.116974 1.904 252.102692 0.782 253.084763 2.389 253.110199 2.183 254.080826 3.328 254.11702 1.097 255.089951 0.719 256.133484 0.712 258.112091 1.26 268.097626 1.156 269.080292 1.178 269.105591 1.521 270.112305 10.882 284.12915 3.713 285.136322 10.242 286.107483 12.211 301.131226 3.217 316.154572 100.0 316.241547 0.804 403.187164 5.281 END IONS BEGIN IONS TITLE=CCMSLIB00010137367 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137367 SCANS=7643 42.033619 6.39 60.044033 100.0 60.047661 3.458 117.056732 4.894 130.064636 8.4 131.072388 5.637 133.051727 16.049999 134.059601 5.699 135.067245 2.009 136.075134 11.73 147.06752 4.49 148.075241 69.041 149.082901 4.238 150.09082 6.533 162.090775 8.667 167.070541 2.395 173.525772 2.045 173.528732 1.98 181.064697 3.175 198.090271 2.514 210.091324 2.715 225.090668 6.914 226.086548 6.319 227.094864 2.205 238.086212 6.413 239.093842 1.998 240.101227 3.606 241.085037 2.12 242.116974 5.33 253.084763 6.689 253.110962 2.994 254.080826 9.318 254.11702 3.071 255.089951 2.012 258.112091 3.529 268.097626 3.236 269.080292 3.299 270.112305 30.464001 285.136139 18.443001 286.107483 34.187 301.13089 6.954 END IONS BEGIN IONS TITLE=CCMSLIB00010137368 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137368 SCANS=7644 60.044224 45.516998 136.075546 3.215 148.075577 41.580002 150.091354 3.269 162.091339 11.191 173.521973 1.189 173.52446 1.186 252.102692 1.145 253.109818 3.193 256.133484 1.041 269.105591 2.225 284.129181 5.431 285.136475 14.982 301.131287 4.706 316.154663 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137369 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137369 SCANS=7645 60.044048 20.132999 148.075378 4.525 162.091034 1.326 173.517532 0.674 284.129028 1.093 285.1362 1.582 301.131927 0.948 316.15448 100.0 316.241547 0.804 403.187164 5.281 END IONS BEGIN IONS TITLE=CCMSLIB00010137370 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137370 SCANS=7646 42.033619 6.39 60.044018 100.0 60.047661 3.458 117.056732 4.894 130.064636 8.4 131.072388 5.637 133.051727 16.049999 134.059601 5.699 135.067245 2.009 136.075134 11.73 147.06752 4.49 148.075211 69.041 149.082901 4.238 150.09082 6.533 162.090775 8.667 167.070541 2.395 173.525772 2.045 181.064697 3.175 198.090271 2.514 210.091324 2.715 225.090668 6.914 226.086548 6.319 227.094864 2.205 238.086212 6.413 239.093842 1.998 240.101227 3.606 241.085037 2.12 242.116974 5.33 253.084763 6.689 253.110962 2.994 254.080826 9.318 254.11702 3.071 255.089951 2.012 258.112091 3.529 268.097626 3.236 269.080292 3.299 270.112305 30.464001 285.136139 18.443001 286.107422 34.187 301.13089 6.954 END IONS BEGIN IONS TITLE=CCMSLIB00010137371 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137371 SCANS=7647 60.044228 45.516998 136.075546 3.215 148.075577 41.580002 150.091354 3.269 162.091339 11.191 173.52446 1.186 252.102692 1.145 253.109818 3.193 256.133484 1.041 269.105591 2.225 284.129181 5.431 285.136505 14.982 301.131287 4.706 316.154663 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137372 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137372 SCANS=7648 60.044052 20.132999 148.075378 4.525 162.091034 1.326 173.517532 0.674 284.129028 1.093 285.1362 1.582 301.131927 0.948 316.15448 100.0 316.241547 0.804 403.187164 5.281 END IONS BEGIN IONS TITLE=CCMSLIB00010137373 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137373 SCANS=7649 41.038483 1.471 43.054173 2.221 48.356178 0.655 48.358875 0.646 55.054085 1.694 58.064991 3.426 74.014679 0.584 75.022568 4.156 81.069656 2.992 83.08532 2.389 84.044197 1.309 86.059837 5.035 95.028984 0.876 108.080551 0.601 109.064148 0.498 113.039429 4.583 119.06002 0.808 122.039948 1.024 123.023849 100.0 123.034508 6.223 123.040665 0.83 123.044937 1.006 126.091164 0.919 136.075653 0.953 146.071106 20.077 147.055267 9.347 147.068817 0.414 149.070877 1.49 149.707687 1.167 149.711487 1.565 149.715103 2.099 149.719299 0.961 149.721985 1.559 149.724792 0.761 168.138397 10.171 170.153946 0.818 173.515594 0.651 173.518524 1.029 173.521255 0.87 173.52388 1.026 173.526657 0.973 173.52951 0.879 173.532806 0.548 188.118332 0.579 227.118683 0.746 253.112854 0.386 253.14502 17.646 253.175888 0.449 255.113312 0.489 257.127777 0.529 267.149628 0.616 268.088348 20.532 270.104095 2.778 295.192139 6.968 378.161713 1.417 435.218933 35.054001 578.349792 1.998 END IONS BEGIN IONS TITLE=CCMSLIB00010137374 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137374 SCANS=7650 43.054287 1.377 48.356178 0.957 48.358875 0.943 55.054306 0.812 58.065105 3.664 81.069855 2.732 83.085457 2.519 84.04435 1.099 86.059944 7.343 113.039726 1.898 122.03997 1.494 123.024033 100.0 123.032784 2.339 126.091164 1.322 136.075653 1.391 146.071396 16.339001 147.055389 13.646 147.068817 0.605 149.070953 2.175 149.715271 0.841 168.138535 13.796 170.153946 1.193 173.515396 0.707 173.524857 1.324 188.118332 0.845 227.118835 1.089 253.112854 0.563 253.145081 25.761 253.175888 0.656 255.113312 0.713 257.126617 0.772 268.088409 29.726999 270.104065 2.577 295.192261 10.172 378.161316 1.734 435.218964 51.173 578.349792 2.917 END IONS BEGIN IONS TITLE=CCMSLIB00010137375 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137375 SCANS=7651 43.054287 1.377 55.054306 0.812 58.065105 3.664 81.069855 2.732 83.085457 2.519 84.04435 1.099 86.059944 7.343 113.039726 1.898 122.03997 1.494 123.024033 100.0 123.032784 2.339 126.091164 1.322 136.075821 1.391 146.071396 16.339001 147.055389 13.646 147.068817 0.605 149.070953 2.175 149.715271 0.841 168.138535 13.796 173.515396 0.707 173.524704 1.324 188.118332 0.845 227.118835 1.089 253.112854 0.563 253.145081 25.761 253.175888 0.656 255.113312 0.713 268.08847 29.726999 270.104218 2.577 295.192413 6.952 END IONS BEGIN IONS TITLE=CCMSLIB00010137376 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137376 SCANS=7652 48.356178 1.869 48.358875 1.842 123.02388 2.218 136.075455 2.249 168.138535 3.211 170.154037 2.332 173.524414 2.567 257.126617 1.508 268.088135 10.224 270.103851 3.459 295.192139 19.877001 378.161316 3.388 435.219025 100.0 578.348633 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010137377 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137377 SCANS=7653 170.153809 4.268 173.525665 4.88 435.218781 100.0 578.350159 14.847 END IONS BEGIN IONS TITLE=CCMSLIB00010137378 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137378 SCANS=7654 43.054287 1.377 55.054306 0.812 58.065105 3.664 81.069855 2.732 83.085457 2.519 84.04435 1.099 86.059944 7.343 113.039726 1.898 122.03997 1.494 123.024048 100.0 123.032784 2.339 126.091164 1.322 136.075821 1.391 146.071396 16.339001 147.055389 13.646 147.068817 0.605 149.070953 2.175 168.138535 13.796 173.515396 0.707 188.118332 0.845 227.118835 1.089 253.112854 0.563 253.145096 25.761 253.175888 0.656 255.113312 0.713 268.08847 29.726999 270.104218 2.577 295.192413 6.952 END IONS BEGIN IONS TITLE=CCMSLIB00010137379 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137379 SCANS=7655 48.356178 1.869 48.358875 1.842 123.02388 2.218 136.075455 2.249 168.138535 3.211 170.154037 2.332 173.524414 2.567 257.126617 1.508 268.088135 10.224 270.103851 3.459 295.192108 19.877001 378.161316 3.388 435.218933 100.0 578.348633 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010137380 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137380 SCANS=7656 170.153809 4.268 173.525665 4.88 435.218842 100.0 578.350159 14.847 END IONS BEGIN IONS TITLE=CCMSLIB00010137381 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137381 SCANS=7657 41.038631 0.041 42.033936 0.07 43.029182 0.016 44.461922 0.023 44.46413 0.023 46.48114 0.012 49.021938 0.011 49.503883 0.013 50.01519 0.054 51.022972 0.431 52.018269 0.028 52.030811 0.022 53.026051 0.027 53.038658 0.051 54.033901 0.025 55.270466 0.015 55.522305 0.012 61.007206 0.041 62.015038 0.076 62.273079 0.023 62.275539 0.059 63.0229 1.306 64.018158 0.144 65.038612 2.507 65.041245 0.012 66.033897 0.031 66.046387 0.178 66.998169 0.012 67.041618 0.053 67.054169 0.056 68.049454 0.012 69.057297 0.028 70.040062 0.018 72.276962 0.154 72.280296 0.286 74.014977 0.262 75.010231 0.024 75.022858 0.735 76.018135 0.178 76.030685 0.053 77.002075 0.017 77.025963 1.07 77.038605 0.631 78.033852 0.227 78.046448 0.061 79.029106 0.012 79.041618 0.17 79.054298 0.051 80.036842 0.015 80.049492 0.099 81.033531 0.038 81.057281 0.041 82.02877 0.019 85.007133 0.05 86.014977 0.091 87.010254 0.029 87.022797 0.187 88.018066 0.202 88.030609 0.145 89.025909 0.013 89.038597 0.528 90.033867 1.444 90.036438 0.023 90.046486 0.028 91.029259 0.012 91.041679 0.039 91.054306 7.455 91.05687 0.121 91.059547 0.018 92.036919 0.011 92.049545 4.954 92.052216 0.083 93.044899 0.056 93.057312 3.177 93.060547 0.034 94.052536 0.015 94.065155 0.359 95.036591 0.119 95.049179 0.267 96.044426 0.251 97.007156 0.017 97.052292 0.016 98.014977 0.256 99.010231 0.115 99.02282 0.275 100.018074 0.239 100.030663 0.026 101.013382 0.013 101.025925 0.024 101.038521 0.044 102.03389 0.96 102.046295 0.02 103.029099 0.097 103.041748 0.049 103.054352 0.022 104.03688 2.584 104.040642 0.022 104.049538 0.516 105.044762 0.264 105.057419 0.089 106.05262 0.053 106.065109 0.041 107.073082 0.023 108.044403 0.065 109.007126 0.058 109.052208 0.083 109.064911 0.037 110.002411 0.036 110.014946 0.08 110.055649 0.033 110.060165 7.973 110.063034 0.138 110.065109 0.067 110.067284 0.022 111.010269 0.073 111.022835 0.082 112.018097 0.168 112.030663 0.05 113.025879 0.065 113.03846 0.138 114.033737 0.183 114.04631 0.03 115.041588 0.047 115.054214 0.077 116.036781 0.021 116.049652 1.735 116.051918 0.028 116.054489 0.017 117.044907 2.832 117.047249 0.035 117.049698 0.019 117.057449 3.949 117.059608 0.064 117.062256 0.035 118.02858 0.025 118.040268 0.086 118.052757 0.065 118.056053 0.016 118.060081 0.061 118.065262 13.255 118.069344 0.153 118.072136 0.045 118.074867 0.013 119.048714 0.06 119.052002 0.013 119.05545 0.099 119.057762 0.05 119.060463 18.374001 119.062721 0.316 119.065231 0.19 119.068222 0.087 119.071465 0.011 119.080109 0.04 119.08699 0.011 119.999374 0.011 120.044479 1.664 120.046776 0.027 120.055695 0.055 120.068253 0.277 120.080925 0.023 121.039726 0.266 121.075966 0.012 122.014984 0.075 122.047478 0.044 123.010208 0.088 123.022827 0.12 124.018105 0.219 124.03067 0.062 124.075844 0.027 125.025955 0.04 125.038475 0.197 125.046799 0.012 126.033707 0.094 126.046295 0.074 127.02906 0.033 127.041534 0.077 127.054092 0.031 128.049454 0.226 129.044815 0.413 129.057266 0.02 130.040039 0.33 130.052719 0.137 130.06517 0.056 131.047867 0.966 131.06044 0.047 131.073013 0.092 132.04422 0.015 132.055786 0.393 132.068298 0.415 133.063553 0.077 133.076141 0.017 134.060165 0.054 135.05542 1.19 136.018066 0.018 136.02681 0.021 136.030762 0.014 136.050705 0.08 136.075821 0.188 137.025955 0.039 137.038513 0.332 138.033783 0.562 138.046204 0.055 139.029053 0.027 139.041595 0.137 139.054291 0.094 140.036835 0.035 140.049484 0.37 141.044662 0.029 141.057343 0.219 142.028656 0.015 142.040192 0.019 142.052582 0.085 142.065155 0.111 143.048172 0.054 143.060486 0.37 143.072998 0.061 144.031616 0.012 144.038391 0.014 144.041504 0.012 144.044144 0.071 144.049164 0.191 144.055679 29.816 144.058411 0.243 144.061584 0.253 144.064194 0.101 144.067657 0.423 144.07045 0.027 144.072296 0.016 144.076385 0.098 144.081818 0.083 144.090042 0.043 145.039825 0.017 145.051071 1.2 145.059357 0.022 145.064941 0.034 145.067001 0.017 145.069489 0.068 145.076019 11.224 145.078674 0.158 145.08223 0.111 145.084656 0.045 145.086044 0.072 145.088913 0.012 145.096939 0.045 145.102234 0.039 146.034821 0.013 146.06012 0.049 146.071365 0.376 146.079285 0.013 146.083954 0.021 147.01033 0.056 147.055435 0.309 148.018143 0.038 148.03035 0.012 149.026108 0.011 149.038574 0.036 149.704178 0.012 149.70697 0.019 149.713181 0.017 149.715698 0.067 149.71788 0.027 149.719788 0.029 150.033722 0.096 150.046326 0.153 150.066116 0.126 151.028992 0.044 151.04155 0.281 151.054291 0.035 152.036789 0.112 152.049423 0.456 152.061981 0.065 153.044678 0.335 153.057297 0.151 154.039917 0.146 154.052505 0.116 154.065094 0.289 155.035202 0.012 155.060318 0.511 155.072998 0.027 156.055649 0.029 156.068207 0.179 156.080688 0.022 157.051331 0.048 157.063629 0.047 157.076065 0.062 158.058868 0.124 158.071182 0.015 159.055222 0.031 160.050644 0.019 160.087112 0.013 161.071304 0.046 162.033524 0.013 162.066345 0.021 163.029022 0.019 163.041489 0.027 164.036942 0.018 164.049545 0.067 165.044769 0.183 165.057465 0.018 166.040131 0.013 166.052567 0.166 166.065353 0.247 167.047882 0.034 167.060471 0.396 167.07312 0.075 168.044281 0.07 168.055832 0.05 168.068314 0.288 168.081024 0.09 169.039719 0.02 169.051208 0.044 169.06369 0.051 169.076111 0.41 170.060104 0.093 170.071503 0.137 170.083969 0.081 171.055344 0.071 171.066757 1.04 171.072052 0.012 171.079254 0.057 172.051056 0.014 173.523132 0.04 173.526016 0.038 173.52858 0.033 173.531479 0.029 175.029022 0.017 176.036957 0.033 177.044769 0.223 178.040039 0.133 178.052704 0.128 178.065521 0.017 179.034943 0.014 179.047928 0.071 179.060562 0.937 179.073135 0.013 180.05571 0.566 180.068329 0.267 180.081177 0.046 181.051468 0.015 181.063583 0.178 181.076157 0.586 182.047531 0.025 182.058975 0.022 182.071487 0.17 182.084015 0.088 183.054565 0.051 183.067047 0.012 183.0793 0.026 183.092087 0.02 184.076111 0.017 184.087158 0.07 185.071075 0.034 188.036758 0.014 189.044708 0.077 190.039963 0.055 190.052628 0.051 190.065292 0.011 191.047882 0.121 191.060516 0.123 192.055695 0.297 192.068481 0.503 193.039536 0.024 193.051056 0.021 193.063599 0.66 193.076309 0.892 194.060379 0.028 194.071365 1.615 194.075943 0.011 194.08197 0.013 194.084122 0.214 194.087936 0.025 195.055359 0.12 195.066635 0.044 195.073685 0.012 195.079239 1.596 195.09198 0.247 195.09523 0.034 196.05043 0.034 196.062347 0.1 196.073929 0.016 196.076187 0.035 196.078766 0.014 196.087051 3.943 196.09111 0.029 196.095352 0.023 196.09758 0.03 196.107956 0.02 197.070831 0.035 197.08226 0.015 197.094971 0.042 198.078796 0.012 198.090195 0.031 199.0867 0.05 202.040024 0.051 202.052734 0.015 203.047791 0.053 203.06073 0.05 204.055786 0.66 204.068619 0.027 205.050964 0.167 205.06369 0.296 205.076431 0.096 206.059021 0.144 206.065414 0.013 206.071487 1.288 206.084229 0.135 207.066818 0.315 207.079361 0.98 207.092072 0.081 208.050507 0.028 208.062347 0.034 208.074738 0.125 208.087204 1.571 209.070694 0.026 209.082489 0.173 209.095108 0.051 210.066391 0.099 210.07785 0.018 210.103043 0.033 211.087204 0.015 211.098923 0.011 215.047775 0.017 216.043472 0.017 216.05571 0.078 216.068848 0.023 217.05098 0.076 217.063797 0.132 217.076462 0.019 218.058807 0.13 218.071686 0.378 219.066803 0.391 219.079559 0.314 220.050735 0.03 220.062164 0.02 220.074722 0.459 220.087341 1.391 221.065842 0.011 221.069855 0.044 221.07251 0.036 221.082397 7.065 221.086975 0.087 221.095016 0.353 221.098724 0.013 222.066483 0.023 222.077667 0.041 222.080032 0.026 222.090225 5.035 222.100372 0.032 222.10289 0.041 223.0858 0.025 223.098007 0.471 224.082047 0.073 225.077454 0.018 225.089966 0.084 226.097733 0.222 228.05574 0.024 229.050919 0.086 230.058975 0.047 230.071518 0.117 231.066772 0.282 231.079422 0.049 232.062027 0.023 232.074814 0.745 232.087524 0.224 233.070068 0.222 233.082733 1.26 233.095215 0.309 234.066711 0.016 234.077972 0.238 234.09053 0.318 234.102966 0.822 235.061249 0.022 235.087097 0.011 235.098389 1.929 236.082458 0.018 236.093704 0.03 236.106049 0.102 238.09787 0.015 242.058762 0.042 243.066772 0.129 243.079269 0.019 244.061874 0.085 244.074661 0.124 244.084824 0.023 244.087494 0.041 245.069946 0.055 245.082672 0.46 245.094574 0.012 246.077942 0.484 246.090424 0.571 246.099548 0.012 247.085876 0.746 247.098206 4.106 247.113327 0.026 248.08136 0.048 248.093552 3.454 248.105743 1.171 249.0401 0.085 249.053864 0.066 249.060165 0.013 249.069183 0.011 249.072968 0.014 249.077393 0.041 249.081284 0.068 249.085938 0.164 249.089096 0.155 249.10112 26.351999 249.109604 0.01 249.113251 0.159 249.116486 0.141 249.120667 0.069 249.124985 0.036 249.129822 0.017 249.133224 0.012 249.150467 0.011 249.161728 0.083 250.085464 0.033 250.104538 0.033 251.093246 0.05 255.054749 0.012 255.066483 0.038 256.06189 0.075 256.074341 0.034 257.069855 0.11 257.082306 0.083 258.064819 0.019 258.077515 0.163 258.090149 0.103 259.073242 0.018 259.085419 0.206 259.098114 0.612 260.09375 0.492 260.096344 0.159 260.106201 0.142 261.088745 0.022 261.101715 0.81 261.113983 0.207 262.09314 0.016 262.096497 0.038 262.109222 2.879 262.125793 0.017 263.092712 0.017 264.089081 0.033 265.108917 0.178 270.078308 0.026 271.085938 0.081 272.081207 0.033 272.093719 0.313 273.089355 0.426 273.101685 0.084 274.079712 0.013 274.096832 2.656 274.107025 0.011 275.105743 0.012 286.096802 0.016 287.104797 0.607 288.112549 2.556 288.13147 0.014 288.782349 0.015 288.787537 0.016 288.978394 0.039 288.993286 0.016 288.999908 0.061 289.021667 0.143 289.043274 0.448 289.052368 0.042 289.059692 0.336 289.062958 0.026 289.068451 0.029 289.073486 0.047 289.07959 0.059 289.084229 0.063 289.089722 0.135 289.095184 0.287 289.100586 0.694 289.104919 0.535 289.119751 100.0 289.134857 0.495 289.138885 0.599 289.14444 0.287 289.14975 0.149 289.154907 0.083 289.160614 0.06 289.165192 0.017 289.170776 0.012 289.177155 0.014 289.180511 0.423 289.188568 0.013 289.192444 0.015 289.195496 0.512 289.203918 0.017 289.213531 0.031 289.217651 0.18 289.239197 0.106 289.259796 0.06 289.279999 0.027 289.301514 0.026 289.320251 0.02 290.123322 0.129 291.099121 0.016 400.168121 1.322 END IONS BEGIN IONS TITLE=CCMSLIB00010137382 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137382 SCANS=7658 44.461922 0.033 44.46413 0.033 62.273079 0.033 62.27681 0.038 65.038422 0.102 72.276962 0.219 72.282097 0.27 81.057007 0.043 89.038315 0.036 90.033829 0.052 91.053993 0.396 92.049309 0.233 93.057198 0.121 94.064896 0.304 95.049309 0.029 96.044121 0.042 102.033684 0.032 104.036461 0.045 104.049217 0.052 105.044441 0.045 106.064789 0.046 110.059837 0.7 116.049294 0.102 117.044594 0.194 117.057152 0.229 118.064934 3.514 118.073341 0.047 119.060173 6.805 119.06295 0.064 119.068642 0.123 119.080109 0.057 120.044273 0.076 120.068047 0.251 129.044464 0.046 131.047607 0.127 131.072784 0.088 132.055527 0.176 132.068085 0.411 133.0634 0.08 134.060242 0.032 135.055176 0.139 136.075592 0.187 143.060699 0.051 144.055511 18.131001 144.066422 0.277 144.076233 0.139 144.082138 0.118 144.090042 0.061 145.050598 0.507 145.075851 7.922 145.086685 0.102 145.096939 0.064 145.102234 0.055 146.071121 0.36 146.084183 0.029 147.054947 0.054 149.719955 0.041 150.065933 0.179 156.0681 0.036 157.063263 0.046 158.058884 0.086 162.066345 0.03 166.065033 0.061 170.071274 0.109 171.06662 0.881 173.52652 0.05 173.52858 0.047 173.531479 0.041 179.060684 0.156 180.054245 0.033 192.068649 0.079 193.076065 0.411 194.071228 0.22 194.087936 0.036 195.079041 0.21 195.09523 0.048 196.062805 0.06 196.087082 0.775 196.107956 0.029 206.071533 0.322 207.079422 0.144 208.087128 0.199 218.071365 0.104 219.078903 0.104 220.087173 1.247 221.082809 1.826 222.090302 2.934 223.097473 0.067 224.081833 0.049 226.097397 0.044 231.067413 0.043 232.075623 0.246 233.082901 1.062 234.07959 0.147 234.102371 0.695 235.098267 1.691 236.105835 0.114 244.084824 0.032 245.082611 0.344 246.089722 0.441 247.097672 3.469 248.092545 0.039 248.095108 1.657 249.0401 0.121 249.053864 0.093 249.101227 19.031 249.161728 0.119 250.10434 0.034 259.098419 0.228 260.096344 0.226 261.1026 0.752 262.10907 2.664 264.089172 0.047 265.108887 0.196 271.085938 0.068 272.093475 0.376 273.091217 0.231 274.096802 2.438 287.104858 0.37 288.112427 2.685 288.978394 0.056 288.999908 0.087 289.021545 0.203 289.043365 0.637 289.059692 0.478 289.081177 0.036 289.11972 100.0 289.180237 0.602 289.195557 0.728 289.217651 0.257 289.239197 0.151 289.259796 0.086 289.279999 0.038 289.301514 0.037 290.123016 0.155 400.168121 1.881 END IONS BEGIN IONS TITLE=CCMSLIB00010137383 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137383 SCANS=7659 62.273079 0.096 62.27681 0.112 65.038422 0.299 72.277069 0.172 72.282188 0.206 81.057007 0.126 89.038315 0.106 90.033829 0.153 91.053993 1.162 92.049309 0.683 93.057198 0.354 94.064896 0.891 95.049309 0.085 96.044121 0.123 102.033684 0.095 104.036461 0.131 104.049217 0.153 105.044441 0.132 106.064789 0.135 110.059837 2.052 116.049294 0.299 117.044594 0.569 117.057152 0.672 118.064934 10.31 118.073341 0.139 119.060173 19.962999 119.068642 0.362 119.080109 0.169 120.044273 0.223 120.068047 0.735 129.044464 0.136 131.047607 0.373 131.072784 0.258 132.055527 0.517 132.068085 1.207 133.0634 0.235 134.060242 0.093 135.055176 0.407 136.075592 0.55 143.060699 0.15 144.055511 53.189999 144.066422 0.813 144.076233 0.407 144.082138 0.346 144.090042 0.179 145.050598 1.487 145.075851 23.239 145.086685 0.299 145.096939 0.187 145.102234 0.161 146.071121 1.057 146.084183 0.086 147.054947 0.158 150.065933 0.526 156.0681 0.106 157.063263 0.134 158.058884 0.253 162.066345 0.088 166.065033 0.178 170.071274 0.321 171.06662 2.585 173.52652 0.147 179.060684 0.457 180.054245 0.097 192.068649 0.232 193.076065 1.205 194.071228 0.646 194.087936 0.106 195.079041 0.617 195.09523 0.142 196.062805 0.176 196.087082 2.273 196.107956 0.085 206.071533 0.944 207.079422 0.421 208.087128 0.584 218.071365 0.304 219.078903 0.304 220.087173 3.659 221.082809 5.357 222.090302 8.607 223.097473 0.197 224.081833 0.143 226.097397 0.13 231.067413 0.127 232.075623 0.722 233.082901 3.115 234.07959 0.433 234.102371 2.04 235.098267 4.962 236.105835 0.335 244.084824 0.094 245.082611 1.011 246.089722 1.294 247.097672 10.176 248.092545 0.114 248.095108 4.862 249.0401 0.356 249.053864 0.274 249.101227 55.830002 249.161728 0.348 250.10434 0.101 259.098419 0.67 260.096344 0.662 261.1026 2.206 262.10907 7.816 264.089172 0.138 265.108887 0.575 271.085938 0.2 272.093475 1.102 273.091217 0.678 274.096771 7.152 287.104797 1.085 288.112427 7.877 289.022034 0.266 289.04361 0.704 289.06134 0.534 289.120209 100.0 289.180725 0.487 289.196198 0.605 289.218597 0.23 290.124481 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010137384 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137384 SCANS=7660 72.276794 0.188 72.281982 0.27 119.062462 0.064 144.055618 0.148 145.075912 0.063 173.52858 0.047 173.531265 0.041 249.101288 0.23 262.109467 0.045 274.098694 0.048 287.104736 0.037 288.112183 0.14 288.977844 0.056 289.000336 0.083 289.021149 0.203 289.043518 0.637 289.059265 0.478 289.081177 0.036 289.119629 100.0 289.180145 0.602 289.195618 0.728 289.217224 0.257 289.239777 0.151 289.259033 0.086 289.301514 0.036 290.122803 0.15 END IONS BEGIN IONS TITLE=CCMSLIB00010137385 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137385 SCANS=7661 44.461922 0.035 44.46413 0.035 72.277077 0.236 72.282219 0.231 119.063477 0.063 149.719955 0.044 173.531738 0.037 287.10553 0.04 288.112274 0.108 288.979065 0.051 288.999481 0.094 289.021729 0.2 289.043121 0.656 289.059479 0.423 289.119598 100.0 289.180206 0.637 289.195282 0.772 289.217804 0.274 289.238464 0.13 289.260559 0.089 289.279999 0.041 289.301514 0.04 290.12262 0.166 400.168121 2.019 END IONS BEGIN IONS TITLE=CCMSLIB00010137386 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137386 SCANS=7662 62.273079 0.096 62.27681 0.112 65.038422 0.299 72.277069 0.172 72.282188 0.206 81.057007 0.126 89.038315 0.106 90.033829 0.153 91.053993 1.162 92.049309 0.683 93.057198 0.354 94.064896 0.891 95.049309 0.085 96.044121 0.123 102.033684 0.095 104.036461 0.131 104.049217 0.153 105.044441 0.132 106.064789 0.135 110.059837 2.052 116.049294 0.299 117.044594 0.569 117.057152 0.672 118.064934 10.31 118.073341 0.139 119.060165 19.962999 119.068642 0.362 119.080109 0.169 120.044273 0.223 120.068047 0.735 129.044464 0.136 131.047607 0.373 131.072784 0.258 132.055527 0.517 132.068085 1.207 133.0634 0.235 134.060242 0.093 135.055176 0.407 136.075592 0.55 143.060699 0.15 144.055511 53.189999 144.066422 0.813 144.076233 0.407 144.082138 0.346 144.090042 0.179 145.050598 1.487 145.075851 23.239 145.086685 0.299 145.096939 0.187 145.102234 0.161 146.071121 1.057 146.084183 0.086 147.054947 0.158 150.065933 0.526 156.0681 0.106 157.063263 0.134 158.058884 0.253 162.066345 0.088 166.065033 0.178 170.071274 0.321 171.06662 2.585 173.52623 0.142 179.060684 0.457 180.054245 0.097 192.068649 0.232 193.076065 1.205 194.071228 0.646 194.087936 0.106 195.079041 0.617 195.09523 0.142 196.062805 0.176 196.087082 2.273 196.107956 0.085 206.071533 0.944 207.079422 0.421 208.087128 0.584 218.071365 0.304 219.078903 0.304 220.087173 3.659 221.082809 5.357 222.090302 8.607 223.097473 0.197 224.081833 0.143 226.097397 0.13 231.067413 0.127 232.075623 0.722 233.082901 3.115 234.07959 0.433 234.102371 2.04 235.098267 4.962 236.105835 0.335 244.084824 0.094 245.082611 1.011 246.089722 1.294 247.097672 10.176 248.095108 4.862 249.0401 0.356 249.053864 0.274 249.101227 55.830002 249.161728 0.348 250.10434 0.101 259.098419 0.67 260.096344 0.662 261.1026 2.206 262.10907 7.816 264.089172 0.138 265.108887 0.575 271.085938 0.2 272.093475 1.102 273.091217 0.678 274.096771 7.152 287.104797 1.085 288.112457 7.877 289.022034 0.266 289.04361 0.704 289.06134 0.534 289.120209 100.0 289.180725 0.487 289.196198 0.605 289.218597 0.23 290.124481 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010137387 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137387 SCANS=7663 72.276794 0.188 72.281982 0.27 119.062462 0.064 144.055618 0.148 145.075912 0.063 173.531265 0.041 249.101288 0.23 262.109467 0.045 274.098694 0.048 287.104736 0.037 288.112183 0.14 288.977844 0.056 289.000336 0.083 289.021149 0.203 289.043518 0.637 289.059265 0.478 289.119629 100.0 289.180145 0.602 289.195618 0.728 289.217224 0.257 289.239777 0.151 289.259033 0.086 289.301514 0.036 290.122803 0.15 END IONS BEGIN IONS TITLE=CCMSLIB00010137388 PEPMASS=400.168 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=MCE-DRUG NAME=vactosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137388 SCANS=7664 44.461922 0.035 44.46413 0.035 72.277077 0.236 72.282219 0.231 119.063477 0.063 149.719955 0.044 173.531738 0.037 287.10553 0.04 288.112274 0.108 288.979065 0.051 288.999481 0.094 289.021729 0.2 289.043121 0.656 289.059479 0.423 289.119598 100.0 289.180206 0.637 289.195282 0.772 289.217804 0.274 289.238464 0.13 289.260559 0.089 289.279999 0.041 289.301514 0.04 290.12262 0.166 400.168091 2.019 END IONS BEGIN IONS TITLE=CCMSLIB00010137394 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137394 SCANS=7670 41.267509 0.078 41.519482 0.028 41.771198 0.034 42.033939 0.362 44.049583 0.081 45.019756 0.02 45.272114 0.036 48.524059 0.071 48.776058 0.033 49.028305 0.171 50.015099 0.03 51.022972 0.035 52.018196 0.03 52.280205 0.02 52.530025 0.06 52.532276 0.279 55.054035 0.968 55.251385 0.148 55.254887 0.135 62.015083 0.052 63.022896 0.414 65.038536 0.242 68.049469 0.041 74.014961 0.071 75.022858 0.045 76.030647 0.115 77.038551 0.117 78.046318 0.243 79.054276 0.041 83.085236 2.022 83.091553 0.042 86.015053 0.124 87.022881 0.371 88.030678 0.047 89.038506 0.434 90.04644 0.071 91.054199 0.507 92.049492 0.027 94.065186 0.158 95.049103 0.114 98.015152 0.069 99.022919 0.02 100.030685 0.019 102.046318 0.663 103.054207 0.153 104.049583 0.052 104.06205 0.046 105.044762 0.017 105.057327 0.078 105.069916 0.023 106.065155 0.09 107.072952 0.069 110.01506 0.134 111.022881 0.179 112.030594 0.018 113.038544 0.311 114.046394 0.029 115.054199 3.003 115.05629 0.036 115.058853 0.026 116.049484 0.04 116.057533 0.102 117.057373 0.032 117.06974 0.025 118.041313 0.038 118.065155 0.133 119.073029 0.175 120.080864 0.119 121.088882 0.021 122.015114 0.051 124.030579 0.019 125.038467 0.032 126.04631 0.373 127.054131 0.472 128.049454 0.032 128.061981 1.915 129.044449 0.018 129.069901 0.121 130.06514 0.236 131.073029 0.103 134.014999 0.029 135.022858 0.036 136.03067 0.022 137.038559 0.222 138.046432 0.049 139.050919 0.018 139.054199 2.538 139.056824 0.029 140.049454 0.16 140.057541 0.118 140.062027 0.059 141.069885 0.639 142.065155 0.031 143.073013 0.018 144.080887 0.059 145.064728 0.639 145.088776 0.025 146.060043 0.018 149.038422 0.023 149.706894 0.027 149.71402 0.046 149.716049 0.082 149.719925 0.017 149.725769 0.029 150.046371 0.355 151.054184 0.526 152.049118 0.017 152.052536 0.019 152.05455 0.038 152.061981 8.722 152.064819 0.112 152.068726 0.061 152.071243 0.029 153.057281 0.043 153.062424 0.034 153.065475 0.119 153.069794 8.542 153.077072 0.069 153.079025 0.026 154.065216 0.115 154.070694 0.151 154.073959 0.043 154.077606 23.447001 154.080551 0.042 154.084991 0.095 154.087265 0.055 155.060211 0.393 155.072845 0.026 155.081085 0.025 155.085526 0.22 156.080719 0.114 157.088593 0.061 158.060043 0.175 158.096588 0.019 161.038498 0.547 162.046341 0.996 163.046127 0.04 163.054169 5.235 163.061844 0.047 164.049438 0.04 164.058029 0.288 164.061996 6.087 164.065247 0.05 164.069305 0.042 165.047699 0.018 165.050049 0.021 165.053009 0.023 165.056961 0.038 165.05925 0.087 165.061584 0.229 165.063599 0.031 165.066681 0.329 165.069855 32.528999 165.073212 0.275 165.077377 0.265 165.08046 0.082 165.082687 0.043 165.085114 0.041 165.087311 0.029 165.090805 0.02 165.094452 0.02 166.065201 0.42 166.069397 0.043 166.073395 1.537 166.077713 12.941 166.08078 0.109 166.083908 0.02 166.085938 0.086 166.088623 0.027 167.07309 0.247 167.077316 0.09 167.081726 0.292 167.085526 17.945 167.088852 0.188 167.093658 0.123 167.096405 0.064 167.099167 0.026 168.056976 0.18 168.080856 0.109 168.088974 0.345 168.093445 1.043 169.064819 0.483 169.096939 0.022 169.101364 0.086 170.059692 0.018 170.096603 0.059 173.517548 0.05 173.521271 0.075 173.52388 0.079 173.526749 0.079 174.046417 0.051 175.054367 0.033 176.062103 0.377 177.057343 0.08 177.070038 0.055 178.065201 0.285 178.07785 0.168 179.060455 0.145 179.073044 0.429 179.085678 0.139 180.071457 0.052 180.07605 0.019 180.080856 8.385 180.090149 0.071 180.09346 0.162 181.073715 0.018 181.079056 0.1 181.088623 14.801 181.096039 0.086 181.098312 0.066 181.101303 0.532 181.106033 0.026 182.096634 0.135 183.080856 0.033 183.104477 0.07 184.112244 0.137 185.096207 0.03 188.07016 0.036 189.057587 0.023 189.069931 0.037 190.06514 0.237 190.086334 0.762 191.072968 0.424 192.080811 0.405 193.083344 0.021 193.088684 0.737 194.06488 0.018 194.071777 0.017 194.074295 0.027 194.07692 0.04 194.080109 0.061 194.083054 0.116 194.086044 0.219 194.088196 0.277 194.096527 36.375999 194.100586 0.173 194.104706 0.171 194.107071 0.267 194.110092 0.076 194.113022 0.058 194.116104 0.039 195.090698 0.045 195.093689 0.106 195.099945 1.024 195.104309 15.116 195.112335 0.022 195.115051 0.113 195.118011 0.034 195.120804 0.02 196.069656 0.199 196.078339 0.156 196.086044 0.017 196.089462 0.036 196.092529 0.044 196.095367 0.054 196.098343 0.167 196.101517 0.355 196.103745 0.309 196.10762 0.232 196.112106 59.402 196.120468 0.216 196.122879 0.359 196.12587 0.092 196.12854 0.079 196.131882 0.052 196.135086 0.025 196.137909 0.017 196.144821 0.213 196.154678 0.255 196.166794 0.1 196.19046 0.045 197.115417 0.077 198.067642 0.409 198.127792 0.051 207.10466 0.025 208.11235 0.554 209.105072 0.028 209.108582 0.056 209.111008 0.049 209.120239 8.045 209.129807 0.033 209.132065 0.054 210.042664 0.024 210.059494 0.019 210.080276 0.222 210.08342 0.04 210.092041 0.202 210.095993 0.03 210.098953 0.02 210.102661 0.032 210.105804 0.102 210.109436 0.131 210.112671 0.254 210.115997 0.68 210.118484 0.54 210.127838 100.0 210.137268 0.685 210.139603 0.71 210.143036 0.239 210.146393 0.136 210.149719 0.094 210.153259 0.071 210.156433 0.032 210.159698 0.043 210.164917 0.26 210.169769 0.024 210.172516 0.027 210.174789 0.27 210.17981 0.019 210.186188 0.018 210.188614 0.099 210.192825 0.018 210.202072 0.064 211.125717 0.046 211.13147 2.223 211.135422 0.276 222.127731 0.035 223.135559 0.211 224.143494 2.097 225.151123 0.073 240.101456 0.046 357.158936 0.038 371.177521 0.065 482.256775 0.039 497.279327 6.986 497.448883 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010137395 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137395 SCANS=7671 49.026318 0.148 49.029106 0.203 52.530025 0.151 52.533215 0.242 55.054035 2.437 55.251385 0.373 55.254887 0.341 83.085236 5.09 83.091553 0.105 115.055389 0.096 158.060028 0.412 165.071091 0.293 166.077637 0.248 167.08548 0.542 173.517548 0.125 173.520813 0.19 173.523926 0.172 173.527771 0.198 180.08075 0.24 181.088821 0.271 183.104492 0.176 184.112183 0.345 188.07016 0.091 190.086258 0.758 194.097015 0.824 195.104324 1.358 196.069656 0.502 196.078171 0.392 196.11203 88.285004 196.127884 0.112 196.144821 0.535 196.154678 0.641 196.166794 0.252 196.19046 0.114 197.115021 0.126 198.127792 0.127 208.113098 0.116 209.120209 1.123 210.080353 0.558 210.08342 0.101 210.091064 0.508 210.127808 100.0 210.164917 0.654 210.174789 0.679 210.18895 0.25 210.202072 0.161 211.132156 2.933 224.143723 1.246 240.101456 0.115 357.158936 0.097 371.177521 0.163 482.256775 0.097 497.279327 17.587999 497.448883 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010137396 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137396 SCANS=7672 49.026318 0.168 49.02914 0.23 52.53001 0.148 52.533241 0.158 55.054028 2.76 83.085228 5.766 115.055389 0.109 158.059937 0.436 165.070541 0.332 166.077637 0.281 167.08548 0.614 173.521362 0.213 180.08075 0.272 181.088654 0.307 183.104492 0.199 184.112152 0.391 188.07016 0.103 190.086212 0.442 194.096786 0.933 195.104279 1.539 196.069534 0.569 196.078186 0.444 196.112 100.0 196.144745 0.606 196.154663 0.726 196.166794 0.285 196.19046 0.129 197.115021 0.143 208.113342 0.118 209.120148 1.272 210.080246 0.423 210.127823 76.998001 210.174683 0.519 210.189026 0.218 211.132172 3.296 224.143738 0.75 240.100983 0.131 357.158936 0.109 371.177277 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010137397 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137397 SCANS=7673 55.251385 1.26 55.254887 1.151 83.08519 0.489 173.520264 0.641 173.523926 0.58 190.086349 0.924 196.112137 1.048 210.08342 0.34 210.090927 1.235 210.127762 100.0 210.174881 0.634 211.13118 3.3 482.256775 0.327 497.279297 59.380001 497.448883 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010137398 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137398 SCANS=7674 49.029053 0.118 52.530041 0.151 52.533199 0.242 55.054058 0.899 83.085243 4.533 83.091553 0.105 158.060104 0.412 165.072067 0.168 173.517548 0.125 173.527771 0.198 181.089294 0.101 184.112259 0.153 190.086243 0.758 194.09761 0.315 195.104477 0.468 196.069839 0.315 196.07814 0.229 196.112061 50.551998 196.127884 0.112 196.144943 0.327 196.154709 0.348 196.166794 0.155 198.127792 0.127 208.112869 0.116 209.120438 0.253 210.080429 0.558 210.091156 0.508 210.127808 100.0 210.164917 0.654 210.17482 0.679 210.188889 0.25 210.202072 0.161 211.132462 2.933 224.143707 1.246 240.101974 0.108 371.177795 0.144 497.279968 0.322 END IONS BEGIN IONS TITLE=CCMSLIB00010137399 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137399 SCANS=7675 49.026318 0.168 49.02914 0.23 52.53001 0.148 52.533241 0.158 55.054035 2.76 83.085236 5.766 115.055389 0.109 158.059937 0.436 165.070541 0.332 166.077637 0.281 167.08548 0.614 173.521149 0.181 180.08075 0.272 181.088654 0.307 183.104492 0.199 184.112152 0.391 188.07016 0.103 190.086212 0.442 194.096848 0.933 195.10434 1.539 196.069534 0.569 196.078186 0.444 196.112015 100.0 196.144745 0.606 196.154663 0.726 196.166794 0.285 196.19046 0.129 197.115021 0.143 208.113342 0.118 209.120163 1.272 210.080246 0.423 210.127838 76.998001 210.174683 0.519 210.189026 0.218 211.132187 3.296 224.143738 0.75 240.100983 0.131 357.158936 0.109 371.177277 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010137400 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137400 SCANS=7676 55.251385 1.26 55.254887 1.151 83.08519 0.489 173.520264 0.641 190.086349 0.924 196.112137 1.048 210.08342 0.34 210.090927 1.235 210.127747 100.0 210.174881 0.634 211.131149 3.3 482.256775 0.327 497.279266 59.380001 497.448883 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010137401 PEPMASS=497.28 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=MCE-DRUG NAME=Fexaramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1 INCHI=InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ INCHIAUX=VLQTUNDJHLEFEQ-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137401 SCANS=7677 49.029053 0.118 52.530041 0.151 52.533199 0.242 55.054058 0.899 83.085266 4.533 83.091553 0.105 158.060104 0.412 165.072067 0.168 173.527771 0.198 181.089294 0.101 184.112259 0.153 190.086243 0.758 194.09761 0.315 195.104477 0.468 196.069839 0.315 196.07814 0.229 196.112091 50.551998 196.144943 0.327 196.154709 0.348 196.166794 0.155 198.127792 0.127 208.112869 0.116 209.120438 0.253 210.080429 0.558 210.091156 0.508 210.127838 100.0 210.164917 0.654 210.174957 0.679 210.188889 0.25 210.202072 0.161 211.132477 2.933 224.143768 1.246 240.101974 0.108 371.177795 0.144 497.279968 0.322 END IONS BEGIN IONS TITLE=CCMSLIB00010137402 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137402 SCANS=7678 42.033634 1.692 51.022903 0.405 52.030739 0.638 60.044033 31.044001 60.047661 1.102 63.022816 2.32 65.038475 0.834 74.014923 0.253 77.038429 0.663 78.046265 3.223 79.041489 3.249 79.054047 0.275 87.022774 0.341 89.038429 6.188 90.046249 3.527 91.054092 3.153 93.057205 0.389 94.065063 0.297 95.048988 2.553 96.044243 0.388 98.014992 0.336 102.046272 0.543 103.054077 2.979 104.049316 11.435 105.044525 0.37 105.057152 11.687 105.069778 0.246 106.041275 0.288 106.064987 1.391 107.048996 0.577 107.072723 0.394 108.044235 0.247 111.022743 0.408 113.038422 0.259 115.05407 0.484 116.049362 2.637 117.054787 0.264 117.057152 12.324 118.06498 3.59 119.07283 0.689 120.080658 0.546 121.051971 1.122 121.064629 5.108 122.014862 0.584 122.059891 0.519 123.022797 0.43 123.043823 0.307 126.046295 0.714 130.064941 5.073 131.0728 3.161 132.044266 0.521 133.052048 25.114 134.059875 5.729 135.067551 0.904 136.075455 3.57 137.038391 0.299 139.054123 1.012 140.0495 0.294 144.055527 1.046 146.059784 0.702 147.067688 3.255 148.068665 0.396 148.0755 68.740997 148.078156 0.43 148.082458 0.567 149.059723 0.258 149.083313 1.548 149.712051 0.59 149.715134 1.67 149.717575 1.017 149.719986 0.464 150.04628 2.372 150.054871 0.311 150.091064 2.565 151.054092 0.287 151.075195 0.638 152.061905 5.482 153.069702 1.317 154.064972 0.99 154.077606 0.39 156.080627 0.389 161.038391 0.363 161.059723 0.263 162.046158 0.433 162.091141 17.657 163.054184 3.157 164.049118 0.247 164.061935 0.805 165.054535 0.704 165.069809 2.792 166.065033 0.791 167.070435 0.63 167.072876 2.291 167.085403 0.542 168.056992 0.253 168.080734 0.659 169.06485 0.365 169.085968 0.382 172.075607 0.407 173.519852 0.635 173.522949 1.235 173.525177 0.869 173.527145 0.234 173.531097 0.556 180.056931 0.583 180.080673 0.701 181.064651 1.97 181.085831 0.333 181.088577 0.493 182.072556 1.478 182.096527 0.41 183.06781 0.93 183.080399 0.507 184.075623 1.201 192.08075 0.286 193.064697 0.744 193.085785 0.267 193.088516 0.249 194.060013 0.259 194.072372 0.694 194.096207 0.322 195.067734 0.802 195.080399 0.776 195.101486 0.469 196.051926 0.383 196.075546 1.881 196.088165 0.281 197.083344 0.91 197.095978 0.313 198.067413 0.926 198.091171 1.775 199.099274 0.288 200.070419 0.869 208.051758 0.563 208.075531 0.534 209.059631 0.496 209.083466 0.883 210.067429 1.351 210.091278 2.187 211.062698 1.696 211.075638 1.151 211.099243 2.037 212.070496 1.452 213.090881 0.784 221.059662 0.588 222.055038 0.234 222.06752 0.837 223.062561 0.234 223.075516 0.261 224.070511 0.619 224.10675 0.604 225.078339 1.059 225.090927 3.376 226.062576 0.493 226.086243 2.84 227.094055 1.916 228.065552 1.026 236.070587 0.401 237.05452 0.355 237.078384 0.274 238.062347 0.804 238.08609 1.717 239.057755 0.691 239.094086 1.015 240.065536 0.619 240.101974 0.992 241.085953 0.366 241.10968 0.425 242.081314 0.263 242.117523 1.729 243.08902 0.737 252.101868 0.533 253.073547 0.294 253.08551 2.378 253.109818 1.629 254.080963 2.671 254.11676 0.789 255.089035 1.093 256.060181 0.45 256.133057 0.816 258.112244 1.181 268.096802 1.276 269.080505 0.947 269.104828 1.122 270.112366 10.664 271.083801 0.512 284.128174 3.48 285.136047 9.576 286.107513 11.833 300.122986 0.356 301.131165 3.519 316.068268 0.676 316.154205 100.0 316.241699 0.771 356.148804 0.522 385.176636 0.548 403.186523 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00010137403 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137403 SCANS=7679 42.033634 1.692 60.044033 31.044001 60.047661 1.102 117.056969 1.749 121.051704 0.526 121.064163 0.517 130.064697 2.391 131.072662 1.394 133.051804 4.571 134.05957 1.768 135.067413 0.716 136.075302 3.57 147.067596 1.384 148.075317 26.448 149.083176 1.496 149.712051 0.59 150.090942 2.455 162.090912 6.492 167.070709 0.496 173.519852 0.635 173.522171 1.235 173.524948 0.793 173.531097 0.556 181.064514 1.074 198.091019 0.88 210.091293 1.19 211.076782 0.579 211.100128 0.675 213.090866 0.784 224.106537 0.604 225.090881 2.36 226.086441 2.483 238.086075 1.717 239.094299 0.644 240.102127 0.992 242.117691 1.729 253.085159 2.378 253.110153 1.629 254.080902 2.671 254.116409 0.789 255.089737 0.894 256.132874 0.8 258.112122 1.146 268.096832 1.276 269.080475 0.947 269.105469 1.122 270.112427 9.964 284.128265 3.48 285.136169 9.576 286.107635 11.833 301.131439 3.519 316.068268 0.676 316.154236 100.0 316.241699 0.771 356.148804 0.522 385.176636 0.548 403.186523 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00010137404 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137404 SCANS=7680 42.033634 5.451 60.044056 100.0 60.047699 3.549 117.056969 5.635 121.051704 1.694 121.064163 1.665 130.064697 7.701 131.072662 4.49 133.051804 14.724 134.05957 5.697 135.067413 2.305 136.075287 11.498 147.067596 4.459 148.075348 62.845001 149.083176 4.819 150.090958 7.908 162.090942 9.251 167.070709 1.598 173.522171 3.977 173.531097 1.79 181.064514 3.46 198.091019 2.834 210.091293 3.834 211.076782 1.865 211.100128 2.174 213.090866 2.525 224.106995 1.709 225.090881 7.603 226.086441 7.998 238.086075 5.53 239.094299 2.076 240.102127 3.195 242.117691 5.568 253.085159 7.659 253.110748 3.074 254.080902 8.603 254.116409 2.54 255.089737 2.881 258.112122 3.691 268.096832 4.11 269.080475 3.049 269.106567 2.796 270.112427 32.097 284.127686 2.195 285.136108 22.434 286.107635 38.116001 301.131287 7.306 END IONS BEGIN IONS TITLE=CCMSLIB00010137405 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137405 SCANS=7681 60.044014 37.797001 60.047623 1.615 136.075317 2.268 148.075272 41.208 150.090927 3.51 162.090897 10.116 173.524948 1.235 224.10614 0.94 253.109802 2.539 256.132874 1.246 269.104645 1.749 284.128326 5.422 285.136139 14.921 301.131378 5.483 316.154266 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137406 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137406 SCANS=7682 60.044018 16.797001 148.075394 3.647 149.712051 0.59 162.090851 1.084 173.519852 0.635 284.128387 1.271 285.136902 1.456 301.132446 0.634 316.068268 0.676 316.154205 100.0 316.241699 0.771 356.148804 0.522 385.176636 0.548 403.186523 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00010137407 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137407 SCANS=7683 42.033634 5.451 60.044052 100.0 60.047699 3.549 60.049286 2.477 117.056969 5.635 121.051704 1.694 121.064163 1.665 130.064697 7.701 131.072662 4.49 133.051804 14.724 134.05957 5.697 135.067413 2.305 136.075287 11.498 147.067596 4.459 148.075333 62.845001 149.083176 4.819 150.090958 7.908 162.090942 9.251 167.070709 1.598 173.522171 3.977 181.064514 3.46 198.091019 2.834 210.091293 3.834 211.076782 1.865 211.100128 2.174 213.090866 2.525 224.106995 1.709 225.090881 7.603 226.086441 7.998 238.086075 5.53 239.094299 2.076 240.102127 3.195 242.117691 5.568 253.085159 7.659 253.110748 3.074 254.080902 8.603 254.116409 2.54 255.089737 2.881 258.112122 3.691 268.096832 4.11 269.080475 3.049 269.106567 2.796 270.112457 32.097 284.127686 2.195 285.136078 22.434 286.107666 38.116001 301.131287 7.306 END IONS BEGIN IONS TITLE=CCMSLIB00010137408 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137408 SCANS=7684 60.044018 37.797001 60.047623 1.615 136.075333 2.268 148.075256 41.208 150.090897 3.51 162.090866 10.116 173.525543 1.235 224.10614 0.94 253.109558 2.539 256.132874 1.246 269.104645 1.749 284.128387 5.422 285.1362 14.921 301.131531 5.483 316.154266 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137409 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137409 SCANS=7685 60.044006 16.797001 148.075394 3.647 162.090851 1.084 173.519852 0.635 284.128387 1.271 285.136902 1.456 301.132446 0.634 316.068268 0.676 316.154205 100.0 316.241699 0.771 356.148804 0.522 385.176636 0.548 403.186523 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00010137410 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137410 SCANS=7686 41.038612 0.63 43.054256 0.47 44.0131 0.448 48.355934 0.504 48.358334 0.676 51.022911 0.274 55.05418 1.184 56.049362 0.167 58.065063 2.726 74.014999 0.317 75.022781 5.032 79.054054 0.278 81.069748 2.726 83.085396 2.117 84.044258 1.109 86.059906 5.189 95.029121 0.365 108.080666 0.511 109.064636 0.183 111.043922 0.192 113.039574 5.847 119.060234 0.503 122.039925 0.828 123.017067 0.265 123.023933 100.0 123.026512 1.09 123.02919 0.814 123.034973 6.7 123.0448 0.368 126.091164 0.83 136.075348 0.399 146.071152 20.358 147.055206 7.812 149.070892 1.172 149.713821 0.812 149.716187 1.295 149.718765 0.544 149.72139 0.172 166.122696 0.331 168.138275 10.217 170.153442 0.589 173.517944 0.538 173.521713 0.428 173.523849 0.804 173.526413 0.507 185.082413 0.358 188.118423 0.368 199.098007 0.183 213.138657 0.164 227.117996 0.785 229.133606 0.402 236.118469 0.29 238.133881 0.208 248.081772 0.166 250.077194 0.284 252.094131 0.354 253.144699 17.086 254.177429 0.161 255.112518 0.587 257.128021 0.553 267.148865 0.567 268.087952 23.239 270.103516 3.331 295.191559 10.223 314.186188 0.224 350.165497 0.203 378.160828 2.234 435.218536 31.243 578.349487 3.122 END IONS BEGIN IONS TITLE=CCMSLIB00010137411 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137411 SCANS=7687 48.355934 0.891 48.35873 1.194 55.054192 0.722 58.065025 3.116 81.069717 2.68 83.085373 2.044 84.044189 1.003 86.059875 7.605 108.080696 0.565 113.039642 2.165 122.039871 1.464 123.023964 100.0 123.033531 2.95 123.0448 0.65 126.091103 1.339 136.075348 0.705 146.071259 15.933 147.055252 13.804 149.070953 2.053 149.718887 0.961 168.138336 11.699 170.153442 1.04 173.517944 0.951 173.523941 1.27 185.082672 0.632 188.118744 0.65 227.118011 1.387 229.133514 0.505 236.118958 0.513 250.07695 0.501 252.095062 0.626 253.144806 27.379999 255.112228 0.515 257.127899 0.643 268.088074 29.652 270.103333 3.102 295.191711 9.334 378.160522 1.921 435.218628 55.206001 578.349487 5.516 END IONS BEGIN IONS TITLE=CCMSLIB00010137412 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137412 SCANS=7688 48.358643 2.125 149.718109 2.934 170.153503 3.176 435.218903 100.0 578.349915 16.843 END IONS BEGIN IONS TITLE=CCMSLIB00010137413 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137413 SCANS=7689 55.054192 0.722 58.065025 3.116 81.069717 2.68 83.085373 2.044 84.044189 1.003 86.059875 7.605 108.080696 0.565 113.039642 2.165 122.039871 1.464 123.023964 100.0 123.033531 2.95 123.0448 0.65 126.091103 1.339 136.075668 0.702 146.071259 15.933 147.055252 13.804 149.070953 2.053 149.719696 0.92 168.138351 11.699 173.523941 1.27 185.082672 0.632 188.118744 0.65 227.118011 1.387 229.133514 0.505 236.118958 0.513 250.07695 0.501 252.095062 0.626 253.144806 27.379999 255.112228 0.515 257.128815 0.643 268.088165 29.652 270.103546 3.102 295.191895 7.459 END IONS BEGIN IONS TITLE=CCMSLIB00010137414 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137414 SCANS=7690 48.355934 1.614 48.358784 2.163 123.023865 1.279 136.075043 1.276 168.138123 1.345 170.153366 1.527 173.517944 1.723 257.126953 1.131 268.087463 9.393 270.102692 1.709 295.191559 16.908001 378.160522 3.48 435.218475 100.0 578.346985 1.625 END IONS BEGIN IONS TITLE=CCMSLIB00010137415 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137415 SCANS=7691 41.038635 0.289 42.033878 0.692 43.0541 0.097 44.049362 0.949 50.015129 0.235 51.022961 5.907 52.030758 0.104 53.038574 0.241 55.054134 0.276 57.069672 0.319 61.010738 0.109 62.01511 0.263 63.022923 9.28 65.038567 10.411 74.015099 0.147 75.022896 1.075 76.030708 0.048 77.038551 3.513 78.046379 0.253 79.020874 0.16 79.049339 0.073 79.054024 1.195 81.069809 0.116 86.015038 0.114 87.022903 0.779 88.030731 0.181 89.038544 14.724 89.041206 0.19 91.054192 9.996 91.057045 0.118 93.069733 5.24 95.049065 3.738 95.056259 0.095 102.04641 0.815 103.054123 0.321 105.044571 0.353 105.069809 2.324 106.077644 0.071 113.038582 0.232 114.046402 0.281 115.045921 0.059 115.049591 0.288 115.054207 67.254997 115.057449 0.796 115.060844 0.183 115.063683 0.066 119.085419 0.243 121.100929 0.478 123.080009 0.15 126.046455 0.189 129.069824 0.066 133.94809 0.114 139.054276 1.609 140.062134 0.363 141.050644 0.053 141.055862 0.071 141.060852 0.158 141.063919 0.525 141.069809 100.0 141.076279 0.974 141.080048 0.611 141.085602 0.064 141.089661 0.411 141.095261 0.307 141.110352 0.088 149.71347 0.061 149.71611 0.158 150.046387 0.073 150.12764 0.474 151.95874 0.148 152.061966 0.146 163.054245 0.057 170.096481 1.92 172.91362 0.167 173.52153 0.09 173.524094 0.132 176.062225 0.145 177.070053 0.07 178.07785 0.496 179.085403 0.131 205.101242 0.395 213.915054 0.121 261.164246 0.147 292.206665 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010137416 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137416 SCANS=7692 41.038559 0.254 42.033802 0.217 43.0541 0.244 44.049362 2.388 53.038479 0.385 55.054134 0.694 57.069672 0.802 61.010738 0.275 77.038483 0.507 79.020874 0.402 79.049339 0.185 79.053955 3.006 81.069809 0.291 91.054024 5.632 93.069611 12.599 95.048958 5.92 95.056259 0.238 103.054054 0.809 105.04454 0.889 105.069664 2.317 106.077644 0.178 115.054123 5.018 119.085419 0.612 121.100929 1.202 123.080009 0.377 133.94809 0.286 141.069733 100.0 141.080093 1.538 141.089661 1.033 141.095261 0.773 141.110352 0.223 149.715073 0.303 150.12764 1.192 151.95874 0.373 170.096436 1.824 172.91362 0.42 173.52153 0.226 173.523651 0.332 178.078033 0.178 179.085403 0.33 205.101242 0.995 213.915054 0.305 261.164246 0.371 292.206665 5.151 END IONS BEGIN IONS TITLE=CCMSLIB00010137417 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137417 SCANS=7693 42.033802 0.224 44.04945 0.757 53.038479 0.396 55.054169 0.715 57.069897 0.202 61.010738 0.284 77.038483 0.523 79.020988 0.318 79.049339 0.19 79.054016 3.097 81.069809 0.3 91.054054 5.802 93.069733 4.185 95.048965 6.1 95.056259 0.245 103.054054 0.834 105.04454 0.915 105.069771 1.114 106.077644 0.183 115.054123 5.17 119.085533 0.311 141.069855 100.0 141.079666 1.584 141.089966 0.686 141.09549 0.668 141.110352 0.229 170.096909 0.192 178.078033 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010137418 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137418 SCANS=7694 41.038559 0.254 44.049374 1.907 55.054062 0.311 57.069653 0.56 79.053909 1.673 91.05397 2.011 93.069611 12.599 95.048935 0.666 105.069649 2.317 119.085358 0.612 121.10096 0.738 123.080109 0.366 133.94809 0.286 141.069702 100.0 141.08049 1.084 141.089615 1.033 141.095261 0.773 150.127777 0.739 151.95874 0.373 170.09639 1.391 172.91394 0.42 173.52153 0.226 179.085419 0.253 205.101379 0.73 292.205475 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010137419 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137419 SCANS=7695 43.0541 0.377 44.049328 3.692 57.069633 1.24 79.020782 0.622 79.053833 1.338 91.053871 0.756 93.069542 12.822 105.069572 1.541 121.100914 1.858 123.07991 0.582 141.06958 100.0 141.080399 1.191 141.089447 1.235 141.095016 0.905 149.715073 0.468 150.127548 1.843 170.09642 2.82 172.913269 0.581 173.523651 0.513 179.085388 0.51 205.101151 1.539 213.915054 0.471 261.164246 0.573 292.206726 7.964 END IONS BEGIN IONS TITLE=CCMSLIB00010137420 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137420 SCANS=7696 42.033802 0.224 44.049419 0.757 53.038479 0.396 55.054169 0.715 57.069897 0.202 61.010738 0.284 77.038483 0.523 79.020988 0.318 79.049339 0.19 79.054024 3.097 81.069809 0.3 91.054047 5.802 93.069725 4.185 95.048958 6.1 95.056259 0.245 103.054054 0.834 105.044563 0.915 105.069748 1.114 106.077644 0.183 115.054123 5.17 119.085533 0.311 141.069839 100.0 141.079681 1.584 141.089966 0.686 141.09549 0.668 141.110352 0.229 170.096909 0.192 178.078033 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010137421 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137421 SCANS=7697 41.038559 0.254 44.049366 1.907 55.054062 0.311 57.069653 0.56 79.053909 1.673 91.053963 2.011 93.069588 12.599 95.048859 0.666 105.069618 2.317 119.085358 0.612 121.10096 0.738 123.080109 0.366 133.948044 0.27 141.069672 100.0 141.080627 1.084 141.089615 1.033 141.095261 0.773 150.127777 0.739 151.958801 0.275 170.096344 1.391 172.91394 0.42 179.085419 0.253 205.101501 0.73 292.205475 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010137422 PEPMASS=292.206 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=MCE-DRUG NAME=terbinafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ INCHIAUX=DOMXUEMWDBAQBQ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137422 SCANS=7698 43.0541 0.377 44.049294 3.692 57.069569 1.24 79.020782 0.622 79.053833 1.338 91.053871 0.756 93.069473 12.822 105.06945 1.541 121.100868 1.858 123.07991 0.582 141.069458 100.0 141.080887 1.191 141.089447 1.235 141.095016 0.905 150.127426 1.843 170.096298 2.82 172.913269 0.581 173.523575 0.513 179.085388 0.51 205.101059 1.539 213.915054 0.471 261.164246 0.573 292.206482 7.964 END IONS BEGIN IONS TITLE=CCMSLIB00010137423 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137423 SCANS=7699 41.038647 2.731 44.023376 0.213 44.049549 0.687 45.04475 0.329 52.018215 2.629 53.038586 0.84 55.029072 1.13 56.04953 0.618 59.049168 3.925 64.978691 2.986 65.013443 0.711 66.021225 0.263 67.028999 0.59 67.04158 0.273 68.049446 1.447 77.013412 0.562 78.033783 0.87 79.029015 0.192 80.049408 0.599 81.032074 0.317 82.039948 0.887 82.989258 0.409 92.024284 0.754 94.03997 0.662 94.98925 0.558 95.060333 0.331 96.04425 0.292 104.024284 1.657 105.009987 0.266 105.044685 3.134 107.04763 0.235 107.060371 0.402 108.042999 2.163 109.050819 0.864 112.99984 1.856 119.035172 2.235 121.050819 0.478 122.071228 0.808 131.035202 4.612 132.055618 2.737 133.050812 0.607 134.058594 0.661 134.071259 0.81 135.053925 2.078 136.061783 9.624 137.045746 0.734 148.061768 1.874 149.045807 3.333 149.069626 0.342 149.082153 2.11 149.706741 0.389 149.710358 0.321 149.712494 0.948 149.71553 1.487 149.718292 1.017 149.720215 0.335 149.72261 0.216 149.727097 0.368 149.734756 0.213 150.066238 0.324 152.081848 0.323 153.010406 0.643 153.031189 0.67 159.066528 18.232 161.069611 0.547 173.518997 0.771 173.521469 0.552 173.523834 0.902 173.526291 0.504 173.529724 0.667 174.07756 0.33 176.084198 0.365 176.088409 0.217 176.093155 100.0 176.102112 0.644 176.104477 0.216 177.077194 3.447 192.088013 0.284 196.052856 0.579 206.103775 24.129999 212.033539 0.283 214.063187 0.717 240.064713 3.967 252.064606 1.519 270.068054 0.218 270.075317 21.166 288.086151 6.812 312.122192 0.729 313.117981 4.666 341.112244 1.05 346.106445 21.105 364.11734 1.047 389.148529 0.477 477.123108 0.472 477.201569 7.942 END IONS BEGIN IONS TITLE=CCMSLIB00010137424 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137424 SCANS=7700 44.049549 1.296 56.04953 1.165 136.061707 2.26 148.061935 1.169 149.082031 0.894 153.010406 1.212 159.066544 8.391 173.518997 1.454 173.529724 1.257 173.530975 0.917 176.093185 100.0 177.077316 2.812 196.052856 1.092 206.103745 45.495998 214.063187 1.353 240.064743 7.479 252.064484 2.416 270.075439 26.469 288.086487 12.312 313.118042 8.798 341.112244 1.98 346.106934 22.969999 364.11734 1.975 389.148529 0.899 477.123108 0.889 477.201569 14.974 END IONS BEGIN IONS TITLE=CCMSLIB00010137425 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137425 SCANS=7701 44.049549 1.296 56.04953 1.165 136.061707 2.26 148.061935 1.169 149.082031 0.894 153.010406 1.212 159.066544 8.391 173.518997 1.454 173.530762 1.111 176.093185 100.0 177.077316 2.812 196.052856 1.092 206.10376 45.495998 214.063187 1.353 240.064743 7.479 252.064484 2.416 270.075134 22.004999 288.085846 4.927 346.105957 1.966 END IONS BEGIN IONS TITLE=CCMSLIB00010137426 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137426 SCANS=7702 176.093216 16.444 206.103729 14.455 270.075714 100.0 288.0867 46.514 313.118225 33.241001 341.113068 6.838 346.107239 86.781998 364.11734 7.461 389.148529 3.397 477.202148 11.762 END IONS BEGIN IONS TITLE=CCMSLIB00010137427 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137427 SCANS=7703 173.528793 8.397 173.530975 6.124 270.075317 24.597 288.087189 8.78 313.117523 18.618 341.111511 13.221 346.106567 97.081001 477.123108 5.938 477.201447 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137428 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137428 SCANS=7704 44.049549 1.437 56.04953 1.291 136.06163 2.457 148.061615 1.017 149.082031 0.991 159.066528 9.103 173.518997 1.612 176.09317 100.0 177.077271 2.743 206.103729 46.448002 214.063477 1.5 240.064743 8.292 252.064758 2.374 270.075134 24.396999 288.085388 3.521 346.10556 2.18 END IONS BEGIN IONS TITLE=CCMSLIB00010137429 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137429 SCANS=7705 176.092972 13.69 206.103683 11.858 270.075775 100.0 288.086761 28.969999 313.118164 33.241001 341.112305 6.838 346.1073 86.781998 364.118103 7.461 477.201782 11.762 END IONS BEGIN IONS TITLE=CCMSLIB00010137430 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137430 SCANS=7706 173.528793 8.397 270.07489 24.597 288.087189 8.78 313.116974 18.618 341.111359 13.221 346.106262 97.081001 477.123108 5.938 477.201111 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137431 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137431 SCANS=7707 41.006474 0.375 41.008438 0.328 41.038654 0.162 42.251652 0.284 50.015194 0.148 51.02298 1.151 52.0308 0.729 53.002232 0.932 53.03862 0.235 55.054218 2.377 62.015148 0.125 63.02293 9.869 65.038574 0.424 66.04641 0.256 72.983986 0.21 74.015083 0.33 75.022919 11.513 77.038551 2.474 78.04641 0.317 79.054199 0.195 80.02565 1.212 81.033485 4.198 83.085434 2.281 84.98394 0.643 86.999573 0.459 91.054184 3.407 93.033478 1.626 93.069862 0.285 94.041321 0.619 95.049095 4.164 97.991783 4.17 98.036217 0.522 100.111977 3.178 102.04641 0.184 103.054184 7.46 104.062004 0.504 105.04464 0.496 105.069824 2.62 107.049057 1.497 110.999619 2.298 111.044037 0.636 113.015213 2.512 116.002357 0.147 118.06517 0.146 119.049103 3.128 120.056961 0.254 120.080788 0.938 121.028534 0.143 121.039711 0.113 121.064743 2.878 125.002861 0.146 125.981178 0.126 125.986679 29.43 125.9897 0.344 125.992104 0.239 125.997887 0.211 129.010162 11.894 131.060364 2.218 134.036209 1.189 134.096466 0.9 138.023148 0.527 138.994568 0.641 139.005768 8.691 139.009033 0.124 139.030914 0.339 140.00238 0.144 141.010223 1.408 149.708466 0.152 149.712021 0.127 149.715424 0.902 149.717712 0.638 149.719925 0.144 149.729843 0.124 152.062088 0.186 152.997696 0.138 153.069885 0.13 153.981628 2.053 154.989288 0.254 165.070099 0.388 166.032181 0.163 166.077835 0.301 166.989883 0.138 167.016327 2.118 167.085663 0.547 167.997467 0.172 168.02121 0.656 168.093628 0.164 168.971298 0.764 168.978226 0.45 168.994324 0.258 168.996872 0.599 169.005219 100.0 169.013718 0.794 169.016083 0.257 169.018402 0.173 169.032379 0.691 169.039032 0.738 171.99234 3.674 173.522949 0.493 173.525848 0.458 173.529358 0.362 173.53273 0.268 176.06218 0.202 178.07785 0.187 179.085861 0.177 181.064972 0.287 182.072647 0.127 184.042969 0.27 186.031982 0.173 193.064957 0.155 194.072876 0.175 195.080795 0.489 196.088638 0.323 198.031891 0.991 202.05368 0.121 208.088882 0.453 209.060043 0.121 209.096207 0.31 210.104218 0.8 217.042114 0.535 223.075653 0.126 224.083832 0.382 244.052979 0.284 245.036636 0.18 245.073105 0.156 245.998718 0.304 259.052521 2.308 262.063507 1.005 288.078857 1.375 304.073792 5.937 352.040436 0.457 369.067047 20.148001 369.107758 0.274 370.052307 0.299 395.04657 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010137432 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137432 SCANS=7708 41.00629 0.375 41.008438 0.328 42.252125 0.284 55.054096 0.654 77.038506 0.369 83.085274 0.733 91.054024 0.791 95.048897 1.295 100.111969 3.178 103.054077 2.947 105.044365 0.259 105.06974 2.373 107.048965 1.497 113.015114 0.915 119.049026 2.602 121.064644 2.546 125.986809 1.044 129.01001 0.846 131.060303 1.98 134.036148 0.925 134.096451 0.504 138.023178 0.432 139.005768 0.638 139.030823 0.259 141.010361 0.704 154.989182 0.254 167.016434 1.032 168.021103 0.467 168.971298 0.764 168.978226 0.45 169.005325 100.0 169.032379 0.691 169.039032 0.738 171.992523 0.653 173.5215 0.447 173.52681 0.458 173.529358 0.362 173.53273 0.268 195.081009 0.451 196.088791 0.323 198.03215 0.52 208.089111 0.453 210.10437 0.683 217.042648 0.342 224.084183 0.339 244.053192 0.284 259.052917 1.803 262.063843 0.899 288.078735 0.393 304.073975 1.585 352.040588 0.283 369.067078 20.148001 369.107758 0.274 370.052307 0.299 395.04657 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010137433 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137433 SCANS=7709 42.252125 0.284 55.054096 0.654 77.038506 0.369 83.085274 0.733 91.054024 0.791 95.048897 1.295 100.11187 0.564 103.054077 2.947 105.044365 0.259 105.06974 2.373 107.048965 1.497 113.015114 0.915 119.049026 2.602 121.064644 2.546 125.986809 1.044 129.01001 0.846 131.060303 1.98 134.036148 0.925 134.096451 0.504 138.023178 0.432 139.005768 0.638 139.030823 0.259 141.010361 0.704 154.989182 0.254 167.016434 1.032 168.021103 0.467 168.971298 0.764 168.978226 0.45 169.005325 100.0 169.032379 0.691 169.039032 0.738 171.992523 0.653 173.529358 0.362 195.081009 0.451 196.088791 0.323 198.03215 0.52 208.089111 0.453 210.10437 0.683 217.042648 0.342 224.084183 0.339 244.053192 0.284 259.052917 1.803 262.063843 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010137434 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137434 SCANS=7710 41.00629 1.644 41.0084 1.63 100.111893 15.774 169.005157 22.896999 173.52681 2.273 304.073364 1.869 369.066803 100.0 369.107758 1.358 395.046265 5.109 END IONS BEGIN IONS TITLE=CCMSLIB00010137435 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137435 SCANS=7711 41.006294 1.937 41.008476 1.666 100.112061 15.325 169.005356 97.403999 173.5215 2.313 173.53273 1.386 288.078735 2.033 304.074097 8.199 352.040588 1.466 369.067383 100.0 370.052307 1.545 395.046936 4.971 END IONS BEGIN IONS TITLE=CCMSLIB00010137436 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137436 SCANS=7712 42.252125 0.284 55.054031 0.563 77.038498 0.369 83.085236 0.733 91.053978 0.772 95.048882 1.22 100.111885 0.564 103.05407 2.947 105.069748 2.373 107.048988 1.497 113.01506 0.915 119.048981 2.602 121.064644 2.546 125.986855 1.044 129.009979 0.846 131.060303 1.98 134.036102 0.925 134.096451 0.504 138.023056 0.432 139.005814 0.638 141.01033 0.704 154.989182 0.254 167.016388 1.032 168.021362 0.467 168.971252 0.764 168.978088 0.43 169.005295 100.0 169.032288 0.691 169.038879 0.738 171.992523 0.653 173.529358 0.362 195.080872 0.325 196.088745 0.323 198.032089 0.52 208.089142 0.453 210.104401 0.683 217.042145 0.342 224.083664 0.339 259.052826 1.803 262.063934 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010137437 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137437 SCANS=7713 41.006233 1.644 41.008423 1.63 100.111877 15.774 169.005081 22.896999 173.52684 2.273 304.072479 1.869 369.066681 100.0 369.107758 1.358 395.046387 5.109 END IONS BEGIN IONS TITLE=CCMSLIB00010137438 PEPMASS=494.151 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=MCE-DRUG NAME=glyburide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137438 SCANS=7714 41.006302 1.937 41.008476 1.666 100.112053 14.204 169.005371 97.403999 173.53273 1.386 288.078735 2.033 304.074066 8.199 369.067413 100.0 370.053223 1.271 395.046875 4.971 END IONS BEGIN IONS TITLE=CCMSLIB00010137442 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Omadacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1 INCHI=InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 INCHIAUX=VJYKVCURWJGLPG-IQZGDKDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137442 SCANS=7718 44.049572 5.157 46.065224 8.418 58.065056 47.891998 84.080551 20.329 88.112007 16.784 98.059929 65.896004 126.054901 11.873 134.096313 9.33 149.71434 44.755001 149.717529 33.403999 154.049835 64.205002 158.096313 9.607 162.091248 5.003 173.083588 5.88 173.520828 9.797 173.523941 24.73 173.526093 25.455 174.091476 12.14 176.092621 14.596 188.070694 10.181 188.107193 8.013 190.086227 14.836 201.078461 11.063 202.086411 10.438 212.063217 8.7 213.07843 6.49 214.086502 15.918 215.094315 12.534 216.10202 13.703 226.086395 5.649 227.058029 5.127 227.086594 91.615997 227.588242 21.572001 228.065948 9.494 230.081284 5.496 230.117752 11.217 236.091934 5.306 238.08667 7.587 238.123154 5.496 239.094559 9.607 240.102264 11.017 242.081619 43.175999 244.097122 12.95 250.08638 5.952 251.094467 7.367 252.10228 7.275 253.109604 5.552 254.081177 7.044 256.097107 10.673 266.081879 7.223 266.11792 6.788 267.089203 8.566 268.097046 7.721 269.104736 10.294 270.639404 69.348999 271.140747 20.513 279.153442 16.768 280.097687 5.127 282.112885 6.429 284.128662 5.142 294.112762 11.576 300.124268 14.92 310.107391 7.859 322.107635 5.798 340.117981 9.571 347.078613 6.085 453.167725 100.0 470.193268 53.851002 END IONS BEGIN IONS TITLE=CCMSLIB00010137443 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Omadacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1 INCHI=InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 INCHIAUX=VJYKVCURWJGLPG-IQZGDKDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137443 SCANS=7719 58.064938 37.994999 84.080383 20.329 98.059814 50.040001 154.049805 62.527 173.526566 25.455 173.527786 22.167 176.092407 14.596 227.086807 18.547001 242.081985 38.751999 270.639771 69.348999 271.140778 20.513 279.153442 16.768 300.124695 14.92 453.167725 100.0 470.193268 53.851002 END IONS BEGIN IONS TITLE=CCMSLIB00010137444 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Omadacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1 INCHI=InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 INCHIAUX=VJYKVCURWJGLPG-IQZGDKDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137444 SCANS=7720 58.064938 60.764999 84.080383 32.513 98.059814 80.029999 154.049789 100.0 173.527451 38.709 176.092407 23.343 227.086639 29.662001 242.081985 61.976002 300.124695 23.861 END IONS BEGIN IONS TITLE=CCMSLIB00010137445 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Omadacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1 INCHI=InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 INCHIAUX=VJYKVCURWJGLPG-IQZGDKDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137445 SCANS=7721 154.049896 10.498 173.525711 25.455 227.087051 13.5 270.639832 65.030998 271.140503 20.513 453.167603 100.0 470.192719 13.95 END IONS BEGIN IONS TITLE=CCMSLIB00010137446 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Omadacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1 INCHI=InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 INCHIAUX=VJYKVCURWJGLPG-IQZGDKDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137446 SCANS=7722 173.527786 31.964001 270.63974 100.0 271.141052 27.983999 279.153442 24.179001 453.168121 46.733002 470.19342 77.652 END IONS BEGIN IONS TITLE=CCMSLIB00010137447 PEPMASS=625.213 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=MCE-DRUG NAME=Hesperidin methylchalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1 INCHI=InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 INCHIAUX=FDHNLHLOJLLXDH-JIYHLSBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137447 SCANS=7723 41.038692 0.551 43.017925 2.96 45.033619 0.452 53.038681 0.531 55.017914 1.017 55.054306 0.712 57.033478 6.555 67.01786 16.16 68.997154 8.839 69.033463 3.726 71.049004 29.354 73.028328 0.883 75.043884 1.026 77.038567 1.184 79.017853 0.725 79.054245 1.499 81.033493 1.528 83.012779 1.597 83.049118 0.863 85.028198 25.997 89.038605 1.17 90.046432 1.07 91.054222 5.258 92.062004 0.572 95.049126 1.295 97.028412 3.459 102.046432 1.541 103.05423 1.895 105.033508 2.594 105.069885 1.778 107.049187 0.668 109.028458 0.583 111.00769 0.928 111.044113 1.044 117.033539 1.013 118.041367 1.116 119.049179 2.917 120.05703 1.56 121.028549 0.426 123.044189 1.017 124.015511 0.537 124.05191 0.709 125.023346 1.697 127.038963 0.596 129.018158 0.517 129.054169 18.107 132.056992 3.443 133.028442 2.385 133.064819 1.39 135.044205 2.67 139.075302 1.094 147.044098 1.641 147.064804 4.7 148.05191 7.148 149.059814 0.55 149.701187 0.443 149.709946 0.845 149.713242 0.791 149.71582 2.743 149.725098 0.688 150.067627 1.225 151.038666 0.769 151.075348 2.284 152.010513 0.879 153.014374 0.458 153.01825 100.0 160.052002 1.317 163.039459 0.712 163.075455 9.129 165.018631 1.307 165.091064 6.154 167.034042 10.351 171.028915 22.856001 173.51709 1.649 173.521851 2.228 173.525635 2.178 173.526978 0.538 176.046967 1.482 177.017654 0.846 177.054718 2.665 179.034012 11.291 181.049561 2.19 182.053207 0.893 183.02887 1.712 191.034195 1.536 191.070374 35.053001 191.090607 0.851 195.028885 11.927 203.033463 1.182 219.028976 1.565 233.081116 0.555 245.044647 1.717 263.054993 4.808 281.066132 3.469 299.092041 0.772 303.085999 1.294 317.102142 55.673 359.112305 3.088 427.140076 1.676 445.148956 1.55 463.160156 1.319 479.154358 0.91 END IONS BEGIN IONS TITLE=CCMSLIB00010137448 PEPMASS=625.213 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=MCE-DRUG NAME=Hesperidin methylchalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1 INCHI=InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 INCHIAUX=FDHNLHLOJLLXDH-JIYHLSBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137448 SCANS=7724 55.054306 1.278 57.033436 11.775 67.017822 4.639 68.997383 2.415 69.033356 3.842 71.048965 52.724998 73.028328 1.585 75.043884 1.842 83.049118 1.551 85.02813 46.695999 97.028419 1.401 111.044113 1.874 129.054169 32.523998 135.044235 4.795 139.07518 1.596 147.064804 8.443 148.0522 1.894 150.067612 1.326 151.038269 1.283 151.075241 3.327 153.01825 92.098 163.039459 1.279 163.075424 7.753 165.018753 2.19 165.091049 7.833 167.034058 18.593 171.028915 41.054001 173.51709 2.963 173.520645 4.002 176.046875 1.753 177.017654 1.52 177.054718 4.787 179.033981 11.351 181.049561 3.935 182.053207 1.605 183.02887 3.074 191.034317 2.759 191.070374 59.159 191.090607 1.529 195.028687 9.253 203.033463 2.122 219.028961 2.81 245.044647 3.085 263.054962 8.636 281.066132 6.232 303.085999 2.324 317.102203 100.0 359.112305 5.546 427.140076 3.01 445.148956 2.785 463.160156 2.369 479.154358 1.634 END IONS BEGIN IONS TITLE=CCMSLIB00010137449 PEPMASS=625.213 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=MCE-DRUG NAME=Hesperidin methylchalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1 INCHI=InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 INCHIAUX=FDHNLHLOJLLXDH-JIYHLSBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137449 SCANS=7725 55.054306 1.388 57.033524 12.785 67.017822 5.037 68.997383 2.622 69.033478 4.171 71.049126 57.249001 73.028328 1.721 75.044067 1.974 83.049118 1.684 85.028366 50.702 97.028419 1.521 111.044113 2.035 135.044235 5.207 139.07518 1.733 148.0522 2.056 150.067612 1.439 151.038269 1.394 151.075241 3.612 153.01825 100.0 163.039459 1.389 163.075424 8.418 165.018753 2.378 165.091049 8.505 167.034058 20.188 171.028915 44.577 173.521515 4.346 176.046875 1.903 177.017654 1.65 177.054718 5.197 179.034103 12.325 181.049561 4.272 182.053207 1.743 183.02887 3.338 191.034317 2.996 191.070389 64.235001 191.090607 1.66 195.028854 10.047 203.033463 2.304 219.029175 3.052 245.044647 3.349 317.102661 1.492 END IONS BEGIN IONS TITLE=CCMSLIB00010137450 PEPMASS=625.213 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=MCE-DRUG NAME=Hesperidin methylchalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1 INCHI=InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 INCHIAUX=FDHNLHLOJLLXDH-JIYHLSBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137450 SCANS=7726 57.033302 1.917 71.048782 14.433 85.027977 37.498001 129.054138 29.458 147.06488 8.443 173.519592 3.283 195.02858 3.668 263.054688 3.43 281.066132 6.232 303.086609 1.872 317.102173 100.0 359.112244 5.546 427.140076 3.01 445.148956 2.785 463.160156 2.369 479.154358 1.634 END IONS BEGIN IONS TITLE=CCMSLIB00010137451 PEPMASS=625.213 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=MCE-DRUG NAME=Hesperidin methylchalcone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1 INCHI=InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 INCHIAUX=FDHNLHLOJLLXDH-JIYHLSBYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137451 SCANS=7727 57.033184 3.356 69.033165 2.589 71.048752 28.399 75.043709 1.971 85.028008 47.359001 129.054199 34.792999 147.064682 5.218 153.018311 2.951 173.51709 3.169 179.033371 2.563 191.07016 4.623 195.028503 7.56 219.028702 2.586 263.055054 9.239 281.066101 5.74 303.08548 2.486 317.102234 100.0 359.112427 3.737 END IONS BEGIN IONS TITLE=CCMSLIB00010137452 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=MCE-DRUG NAME=Rifaximin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(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)c1c(nc5cc(C)ccn51)c4c3C2=O 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=3 SPECTRUMID=CCMSLIB00010137452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137452 SCANS=7728 41.038651 2.595 43.017899 16.254999 51.022957 2.005 53.038601 2.023 55.054222 14.002 63.022903 3.516 65.038544 13.836 67.054153 23.177999 69.033371 3.842 69.06971 5.22 74.015114 1.09 75.022926 1.245 76.030746 1.25 77.038498 2.635 78.046371 2.645 79.0541 13.986 81.06974 8.177 83.049126 2.173 85.064674 2.998 89.038521 4.602 91.054131 25.337 93.06974 15.344 95.049057 21.459 95.085472 46.824001 97.064735 9.652 98.015083 1.186 102.046356 4.872 103.054169 1.082 105.044495 2.146 105.069771 24.551001 107.049103 4.124 107.085457 28.813 108.0569 5.777 109.064735 16.294001 109.101044 9.999 111.080338 7.955 115.054161 17.367001 117.06971 4.781 119.085419 10.862 121.064789 6.451 121.101143 12.141 123.080383 46.664001 123.116814 2.681 125.096008 7.504 126.04644 3.42 127.054161 1.66 128.061981 17.552 129.069656 2.423 130.07756 2.71 131.085587 2.668 133.064774 7.08 133.101135 8.139 135.080399 19.392 135.116898 7.772 137.096085 9.665 137.132645 2.081 139.054276 0.968 139.075256 3.831 141.069824 6.747 142.075546 2.863 143.085464 3.435 145.101212 13.283 147.080521 5.232 147.116867 16.179001 148.088211 7.459 149.095993 2.371 149.132523 2.686 149.714752 2.824 149.717972 1.516 150.046356 1.512 151.060944 2.156 151.075439 100.0 151.111969 3.629 152.062073 10.329 153.069931 3.5 153.09111 14.886 155.085373 1.344 155.106644 2.243 157.101212 3.047 159.116974 10.527 161.096191 18.281 163.054214 1.848 163.111832 58.755001 164.062119 1.489 165.069962 7.094 165.127686 7.649 171.117096 2.816 173.09639 15.793 173.132858 8.044 173.515427 3.538 173.520966 5.731 173.524063 6.346 173.526077 3.42 173.533554 3.11 175.112015 14.184 175.148209 2.504 177.091415 4.552 177.127563 3.461 179.106964 25.09 181.122925 2.403 183.117065 2.441 185.132523 4.591 187.112869 1.818 189.091507 1.827 189.126785 2.155 191.106812 26.349001 193.122681 5.828 199.148056 1.81 201.127716 7.821 203.142929 4.533 209.117462 9.117 213.127808 3.228 219.138504 5.348 231.138306 4.655 237.125641 2.235 271.170532 2.417 279.175598 3.349 289.18158 2.147 292.206665 2.403 297.186401 4.91 315.196686 3.996 362.114899 4.85 END IONS BEGIN IONS TITLE=CCMSLIB00010137453 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=MCE-DRUG NAME=Rifaximin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(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)c1c(nc5cc(C)ccn51)c4c3C2=O 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=3 SPECTRUMID=CCMSLIB00010137453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137453 SCANS=7729 55.054081 7.237 65.038376 5.33 67.054054 23.177999 69.033302 3.842 69.06971 5.22 77.038353 2.635 79.053986 13.986 81.06971 8.177 83.049126 2.173 85.064674 2.998 91.054024 25.337 93.069687 15.344 95.048988 21.459 95.085381 40.346001 97.064735 9.652 105.044495 2.146 105.069725 24.551001 107.085426 28.813 109.064697 16.294001 109.101044 9.999 111.080338 7.955 115.054024 2.959 117.06971 4.781 119.085396 10.862 121.064789 6.451 121.10112 12.141 123.08036 46.664001 123.116776 2.681 125.096008 7.504 128.061737 2.841 129.069656 2.423 130.077484 2.71 131.085587 2.668 133.064713 2.836 133.101135 8.139 135.080383 19.392 135.116928 7.772 137.096085 9.665 137.132645 2.081 139.075256 3.831 141.069824 6.747 142.075546 2.863 143.085464 3.435 145.101227 13.283 147.080811 1.792 147.116867 16.179001 149.095993 2.371 149.132523 2.686 151.060944 2.156 151.075439 100.0 151.112061 3.629 153.09111 14.886 155.106644 2.243 157.101212 3.047 159.116974 10.527 161.096191 18.281 163.111832 58.755001 165.127686 7.649 171.117096 2.816 173.09639 15.793 173.132858 8.044 173.515427 3.538 173.520813 5.731 173.533554 3.11 175.112015 14.184 175.148209 2.504 177.091415 4.552 177.127563 3.461 179.106964 25.09 181.122925 2.403 183.117065 2.441 185.132523 4.591 187.112869 1.818 189.091507 1.827 189.126785 2.155 191.106812 26.349001 193.122681 5.828 199.148056 1.81 201.127716 7.821 203.142929 4.533 209.117462 9.117 213.127808 3.228 219.138504 5.348 231.138306 4.655 237.125641 2.235 271.170532 2.417 279.175598 3.349 289.18158 2.147 292.206665 2.403 297.186401 4.91 315.196686 3.996 362.114899 4.85 END IONS BEGIN IONS TITLE=CCMSLIB00010137454 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=MCE-DRUG NAME=Rifaximin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(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)c1c(nc5cc(C)ccn51)c4c3C2=O 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=3 SPECTRUMID=CCMSLIB00010137454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137454 SCANS=7730 55.054081 17.938 65.038376 13.21 67.054008 57.448002 69.033173 9.522 69.069672 12.939 77.038353 6.53 79.05397 34.665001 81.069641 20.267 91.053993 62.798 93.06958 38.032001 95.048866 53.187 95.085266 100.0 97.064552 12.262 105.044495 5.319 105.069687 60.851002 107.085258 53.452999 109.064583 40.386002 109.100876 9.518 111.080284 8.428 115.054024 7.334 117.06971 11.849 119.085213 26.921 121.064613 13.045 121.101089 12.318 123.080238 50.083 128.061737 7.04 129.069656 6.005 130.077484 6.717 131.085587 6.612 133.064682 7.029 133.101028 14.908 135.080307 26.075001 135.11705 5.264 141.069763 16.722 142.075546 7.095 143.085464 8.513 145.101196 26.323 147.116913 10.332 151.075562 16.507 157.100861 7.551 159.117172 6.255 161.096115 10.631 163.111664 38.909 173.096695 6.17 173.133179 5.775 173.515793 8.769 173.533905 5.478 362.115448 9.564 END IONS BEGIN IONS TITLE=CCMSLIB00010137455 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=MCE-DRUG NAME=Rifaximin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(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)c1c(nc5cc(C)ccn51)c4c3C2=O 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=3 SPECTRUMID=CCMSLIB00010137455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137455 SCANS=7731 67.054283 4.736 69.033501 2.487 69.069771 3.112 79.0541 2.234 81.069809 5.734 83.049126 2.173 85.064674 2.998 91.05423 3.527 93.069824 12.52 95.049179 17.339001 95.085533 36.254002 97.064812 9.652 105.069901 5.185 107.085571 28.813 109.064865 15.564 109.101112 9.999 111.08049 7.955 119.085533 8.53 121.064926 6.451 121.101242 12.141 123.080437 46.664001 123.116776 2.681 125.096046 7.504 133.064758 2.298 133.101242 8.139 135.08046 19.392 135.116974 7.772 137.096176 9.665 137.132645 2.081 139.075256 3.831 141.069931 3.872 145.101227 13.283 147.080811 1.792 147.116898 16.179001 149.095993 2.371 149.132523 2.686 151.060944 2.156 151.07547 100.0 151.112061 3.629 153.091187 14.886 157.101562 3.045 159.116943 10.527 161.096313 18.281 163.111877 58.755001 165.127808 7.649 171.117096 2.816 173.096298 15.793 173.13266 8.044 173.514969 2.849 173.53331 3.11 175.112015 14.184 175.148209 2.504 177.091415 4.552 177.127472 3.461 179.106934 25.09 181.122223 2.403 183.117065 2.441 185.132645 4.591 187.112869 1.818 189.091507 1.827 189.126785 2.155 191.106705 26.349001 193.122543 5.828 199.148056 1.81 201.127625 7.821 203.142929 4.533 209.117081 3.84 213.127808 3.228 219.138382 5.348 231.138199 4.655 237.125641 2.235 279.174988 2.504 297.185638 2.296 362.114838 4.06 END IONS BEGIN IONS TITLE=CCMSLIB00010137456 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=MCE-DRUG NAME=Rifaximin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(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)c1c(nc5cc(C)ccn51)c4c3C2=O 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=3 SPECTRUMID=CCMSLIB00010137456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137456 SCANS=7732 93.069695 6.844 95.048859 14.129 95.085312 18.608 97.064789 5.848 107.085358 21.566999 109.064552 10.485 109.101021 9.117 111.079941 5.688 119.085655 6.095 121.100777 8.235 123.080246 23.785 125.095963 11.381 133.100983 4.62 135.080292 10.525 135.116684 6.109 137.095978 15.267 139.075256 7.812 145.10141 5.506 147.116669 9.081 151.075378 100.0 153.090912 13.517 155.106644 4.791 159.116943 6.785 161.095917 14.12 163.111832 44.459 165.127487 9.394 173.096497 14.35 173.133179 6.256 173.520813 12.242 175.112 13.782 177.127655 6.337 179.106995 44.313999 181.123703 4.616 185.132278 4.531 191.106995 31.735001 193.122894 7.744 201.127899 8.856 209.11763 19.476999 219.138641 9.664 231.138504 5.802 271.170532 5.163 279.176056 7.155 289.18158 4.586 292.206665 5.132 297.186737 10.488 315.196686 8.536 362.114532 10.361 END IONS BEGIN IONS TITLE=CCMSLIB00010137457 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137457 SCANS=7733 42.033607 1.439 52.030521 1.114 60.043972 34.577999 60.048218 1.882 63.022636 3.256 64.030563 0.716 65.0383 1.867 74.059616 0.719 77.038216 2.123 78.046021 6.698 79.041275 4.833 87.022621 0.655 89.0382 10.162 90.046028 5.121 91.053856 4.601 93.05719 0.67 94.064911 0.666 95.04879 1.821 98.014549 0.696 102.046127 0.665 103.053879 4.333 104.049088 15.8 105.056938 17.83 106.064728 2.017 107.048836 0.9 107.072517 0.724 115.054001 0.802 116.049179 4.884 117.056938 16.75 118.064774 5.448 119.072601 1.291 121.051857 2.289 121.064423 7.229 122.014923 0.737 122.0597 1.164 123.022713 0.641 123.067421 0.496 126.046181 0.91 130.064819 7.293 131.072571 5.189 132.044312 0.957 133.05188 33.105999 134.059692 7.54 135.067474 1.461 136.075363 6.073 139.054062 1.466 144.055374 1.585 146.05957 0.784 147.067505 4.925 148.075333 92.391998 148.086487 1.374 148.102798 0.713 149.083176 2.728 149.705673 1.204 149.708969 1.027 149.71283 1.881 149.717163 1.968 149.719971 1.875 149.72258 1.055 150.046143 3.605 150.091003 4.138 151.053925 1.219 151.074921 1.085 152.061722 8.315 153.055161 0.646 153.069473 2.5 154.064819 1.217 156.080551 0.899 161.038406 0.706 162.091156 25.115 163.05426 4.255 164.06192 1.28 165.054245 1.205 165.069794 4.458 166.065262 1.145 167.070831 0.98 167.072922 3.222 167.085724 1.089 168.080811 1.258 172.075775 0.687 173.514709 0.705 173.516953 0.672 173.519821 0.883 173.523148 1.303 173.526733 0.944 173.528671 0.942 173.531616 0.652 179.070419 0.662 180.0569 0.734 180.078629 0.565 180.080719 1.609 181.064743 3.828 181.087189 0.93 182.072632 2.556 182.095734 0.763 183.067627 1.912 184.075806 1.892 193.064636 0.83 194.072983 0.923 195.067307 1.278 195.081589 1.172 196.075607 2.698 197.083282 1.12 198.067352 1.903 198.091125 2.86 199.0979 0.682 200.070389 0.98 208.051773 0.696 208.076126 1.073 209.059784 1.324 209.083221 1.392 210.067474 2.963 210.091324 4.463 211.062805 2.298 211.079163 0.647 211.099152 3.87 212.070679 2.866 213.091217 0.779 221.059814 1.308 222.067764 1.054 224.069595 0.738 224.106949 1.006 225.090927 4.165 226.061935 1.049 226.086349 4.841 227.09407 2.937 228.065323 1.923 236.071365 0.783 238.061646 1.264 238.063858 0.647 238.086548 2.354 239.05864 0.802 239.094421 1.944 240.065567 1.427 240.101761 1.211 241.085495 0.662 241.110031 0.718 242.117676 2.071 243.08931 1.072 252.102066 0.939 253.085022 3.065 253.110062 2.097 254.081192 3.958 254.112869 0.631 254.11731 1.384 255.089005 1.591 256.060455 0.648 256.132172 0.868 258.11264 1.496 268.096954 1.261 269.080292 0.978 269.104553 1.363 270.112457 15.048 271.082703 0.63 284.128357 3.893 285.136139 12.163 286.107727 11.691 301.13092 3.725 316.154205 100.0 403.186279 6.746 END IONS BEGIN IONS TITLE=CCMSLIB00010137458 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137458 SCANS=7734 42.033607 1.439 60.043972 34.577999 60.048218 1.882 74.059616 0.719 103.053841 0.592 117.056824 1.599 121.05159 0.535 123.067421 0.496 130.064713 3.374 131.072418 1.858 133.051788 5.307 134.059662 1.752 135.06694 0.741 136.075226 3.994 147.067444 1.369 148.07518 28.870001 149.083145 1.345 149.719559 1.438 150.090851 2.88 151.074783 0.822 162.090744 7.11 167.070663 0.669 173.514709 0.705 173.516953 0.672 173.523438 0.866 173.528397 0.789 180.078629 0.565 181.064743 0.744 198.091095 0.859 209.082672 0.499 210.091232 1.363 213.091003 0.779 224.106461 0.753 225.090775 2.0 226.061737 0.622 226.086441 2.327 227.093597 0.651 238.063858 0.647 238.086136 1.601 239.09375 0.679 240.101868 1.211 241.085571 0.607 242.117432 1.79 252.101852 0.764 253.085114 2.344 253.109467 2.097 254.081146 3.188 254.112869 0.631 255.089615 0.546 256.131561 0.748 258.112732 1.047 268.096771 1.261 269.080292 0.978 269.104645 1.363 270.112366 10.354 284.128479 3.893 285.136078 9.423 286.107666 11.008 301.131165 2.952 316.154205 100.0 403.186279 6.746 END IONS BEGIN IONS TITLE=CCMSLIB00010137459 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137459 SCANS=7735 42.033604 4.162 60.044025 100.0 60.0494 2.835 103.053841 1.711 117.056824 4.625 121.05159 1.546 123.067421 1.434 130.064713 9.759 131.072418 5.375 133.051788 15.349 134.059662 5.066 135.06694 2.142 136.075302 11.551 147.067444 3.958 148.075256 73.741997 149.083145 3.891 150.090897 8.33 151.074783 2.377 162.09082 9.388 167.070663 1.934 173.514709 2.038 173.523438 2.504 180.078629 1.634 181.064743 2.152 198.091095 2.483 209.082672 1.444 210.091232 3.941 213.091003 2.253 224.107086 1.452 225.090775 5.784 226.061737 1.8 226.086441 6.731 227.093597 1.882 238.063858 1.872 238.086136 4.63 239.09375 1.964 240.101868 3.502 241.085571 1.755 242.117432 5.175 252.10228 2.124 253.085114 6.779 253.110413 1.799 254.081146 9.219 254.112869 1.824 255.089615 1.578 258.112732 3.029 268.096771 3.646 269.080292 2.827 269.105408 2.468 270.112366 29.945 284.129364 1.778 285.136047 21.271 286.107727 31.837 301.13147 6.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137460 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137460 SCANS=7736 42.033623 0.781 60.043884 42.240002 60.0476 2.631 74.059639 0.659 136.075058 2.861 148.075073 40.375 150.09079 3.334 162.090714 9.943 173.51709 0.94 224.106033 1.054 252.10144 1.068 253.109177 2.933 256.131561 1.046 269.104187 1.907 284.128296 5.445 285.136139 13.178 286.106598 0.753 301.13092 4.128 316.154327 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137461 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137461 SCANS=7737 60.044006 19.715 74.059601 0.719 148.075302 4.082 149.719559 1.438 162.090744 1.241 173.5168 0.651 173.528397 0.789 284.128632 1.003 285.136017 1.821 316.154144 100.0 403.186279 6.746 END IONS BEGIN IONS TITLE=CCMSLIB00010137462 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137462 SCANS=7738 42.033604 4.162 60.044006 100.0 60.047691 2.797 60.0494 2.835 103.053841 1.711 117.056824 4.625 121.05159 1.546 123.067421 1.434 130.064713 9.759 131.072418 5.375 133.051712 15.349 134.059662 5.066 135.06694 2.142 136.075256 11.551 147.067444 3.958 148.075241 73.741997 149.083145 3.891 150.090897 8.33 151.074783 2.377 162.09082 9.388 167.070663 1.934 173.514709 2.038 180.078629 1.634 181.064743 2.152 198.091095 2.483 209.082672 1.444 210.091232 3.941 213.091003 2.253 224.107086 1.452 225.090775 5.784 226.061737 1.8 226.086441 6.731 227.093597 1.882 238.063858 1.872 238.086136 4.63 239.09375 1.964 240.101868 3.502 241.085571 1.755 242.117432 5.175 252.10228 2.124 253.085114 6.779 253.110413 1.799 254.081146 9.219 254.112869 1.824 255.089615 1.578 258.112732 3.029 268.096771 3.646 269.080292 2.827 269.105408 2.468 270.112366 29.945 284.129364 1.778 285.136047 21.271 286.107697 31.837 301.13147 6.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137463 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137463 SCANS=7739 42.033623 0.781 60.043842 42.240002 60.0476 2.631 60.049191 1.235 74.059639 0.659 136.075058 2.861 148.075043 40.375 150.09079 3.334 162.090683 9.943 173.51709 0.94 224.106033 1.054 252.10144 1.068 253.109177 2.933 256.131561 1.046 269.104187 1.907 284.128296 5.445 285.136108 13.178 286.106598 0.753 301.13092 4.128 316.154297 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137464 PEPMASS=403.186 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=MCE-DRUG NAME=Ombrabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1 INCHIAUX=IXWNTLSTOZFSCM-YVACAVLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137464 SCANS=7740 60.044003 19.715 74.059601 0.719 148.075302 4.082 162.090744 1.241 173.5168 0.651 284.128632 1.003 285.136017 1.821 316.154114 100.0 403.186218 6.746 END IONS BEGIN IONS TITLE=CCMSLIB00010137465 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137465 SCANS=7741 41.038532 1.746 43.054188 2.411 44.013008 0.667 48.356064 0.414 48.358852 0.388 51.022713 0.299 55.054062 1.688 58.064991 3.79 74.01474 0.375 75.02253 4.054 79.053925 0.393 81.069611 3.416 83.085304 2.728 84.044174 1.448 86.059845 5.044 93.033195 0.382 93.056984 0.296 95.028862 0.823 108.08046 0.608 109.064491 0.352 113.039383 4.727 119.060081 0.683 122.039932 0.853 123.023827 100.0 123.034454 6.253 123.040787 0.863 123.044838 1.022 123.056412 0.234 126.091225 0.943 136.075333 1.3 146.07103 21.202 146.08226 0.201 147.055206 6.927 147.068665 0.208 149.070816 1.339 149.708389 0.486 149.711304 0.673 149.714539 0.787 149.717941 0.887 149.719452 0.54 149.722794 0.586 168.122955 0.183 168.138336 10.638 168.154831 0.163 170.153732 0.486 173.082779 0.193 173.514404 0.246 173.516739 0.252 173.519073 0.388 173.521835 0.402 173.525757 0.501 173.527924 0.398 173.530457 0.356 173.533936 0.215 185.081879 0.275 188.118317 0.321 227.117783 0.732 229.133896 0.338 238.134354 0.278 250.077469 0.336 252.093018 0.281 253.144867 15.676 254.178726 0.235 255.112976 0.445 257.128052 0.36 267.148773 0.466 268.088135 19.629 270.10376 2.733 295.191925 6.961 378.161835 1.257 435.218658 19.809999 578.350281 1.231 END IONS BEGIN IONS TITLE=CCMSLIB00010137466 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137466 SCANS=7742 41.038704 0.449 43.054333 1.03 48.356064 1.006 48.358852 0.943 55.054249 0.675 58.065052 3.077 75.022964 0.421 81.069862 2.279 83.085442 2.287 84.044281 1.185 86.059906 6.994 108.080643 0.576 109.06472 0.391 113.03981 1.782 122.03994 1.861 123.023956 100.0 123.033173 2.665 126.091438 1.334 136.075455 1.249 146.071289 15.686 147.055237 13.233 147.068665 0.507 149.070847 2.294 168.138336 12.116 168.154831 0.397 170.153732 1.18 173.082779 0.468 173.517212 0.613 173.521164 0.458 173.526169 1.02 173.53067 0.553 185.082413 0.668 188.118378 0.661 227.117981 0.918 229.133789 0.66 238.134079 0.464 250.077118 0.442 252.092392 0.435 253.144882 25.208 255.113388 0.701 257.128021 0.623 267.148499 0.565 268.088104 28.51 270.103729 2.408 295.191986 8.566 378.161987 1.293 435.218658 48.153 578.350281 2.992 END IONS BEGIN IONS TITLE=CCMSLIB00010137467 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137467 SCANS=7743 41.038704 0.449 43.054333 1.03 55.054249 0.675 58.065052 3.077 75.022964 0.421 81.069862 2.279 83.085442 2.287 84.044281 1.185 86.059906 6.994 108.080643 0.576 109.06472 0.391 113.03981 1.782 122.03994 1.861 123.023956 100.0 123.033173 2.665 126.091438 1.334 136.075562 1.249 146.071289 15.686 147.055237 13.233 147.068665 0.507 149.070847 2.294 168.138351 12.116 168.154831 0.397 173.082779 0.468 173.521164 0.458 173.53067 0.553 185.082413 0.668 188.118378 0.661 227.117981 0.918 229.133789 0.66 238.134079 0.464 250.077118 0.442 252.092392 0.435 253.144882 25.208 255.113388 0.701 257.127686 0.599 268.088135 28.51 270.103821 2.408 295.192169 7.78 END IONS BEGIN IONS TITLE=CCMSLIB00010137468 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137468 SCANS=7744 48.356064 2.089 48.358948 1.959 123.024048 1.986 136.075516 2.505 168.138184 2.476 170.153885 2.264 173.526215 2.117 257.128357 1.294 267.148499 1.174 268.08786 9.849 270.103516 1.803 295.191803 17.788 378.161987 2.685 435.218658 100.0 578.350525 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010137469 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137469 SCANS=7745 48.358673 2.711 136.075073 2.964 170.153595 6.44 173.517212 3.346 173.526108 3.336 435.218689 100.0 578.350159 16.326 END IONS BEGIN IONS TITLE=CCMSLIB00010137470 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137470 SCANS=7746 41.038704 0.449 43.054333 1.03 55.054249 0.675 58.065125 3.077 75.022964 0.421 81.069862 2.279 83.085442 2.287 84.044281 1.185 86.059967 6.994 108.080643 0.576 109.06472 0.391 113.03981 1.782 122.03994 1.861 123.024025 100.0 123.032928 2.665 126.091438 1.334 136.075821 1.249 146.071365 15.686 147.055328 13.233 147.068665 0.507 149.070908 2.294 168.138443 12.116 168.154831 0.397 173.082779 0.468 173.521164 0.458 185.082413 0.668 188.118378 0.661 227.117981 0.918 229.133789 0.66 238.134079 0.464 250.077118 0.442 252.092392 0.435 253.144897 25.208 255.113388 0.701 257.127686 0.599 268.088165 28.51 270.103821 2.408 295.192169 7.78 END IONS BEGIN IONS TITLE=CCMSLIB00010137471 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137471 SCANS=7747 48.356064 2.089 48.358948 1.959 123.024048 1.986 136.075516 2.505 168.138184 2.476 170.153915 2.264 257.128357 1.294 267.148499 1.174 268.08786 9.849 270.103516 1.803 295.191864 17.788 378.161987 2.685 435.218597 100.0 578.350525 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010137472 PEPMASS=578.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Belizatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+ INCHIAUX=WSTUJEXAPHIEIM-FEGDYQJNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137472 SCANS=7748 48.358673 2.711 170.153503 6.156 173.517212 3.346 435.218567 100.0 578.349548 16.326 END IONS BEGIN IONS TITLE=CCMSLIB00010137478 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137478 SCANS=7754 41.038639 4.671 42.033955 0.127 43.017864 0.838 43.054256 0.76 44.013161 0.296 44.049511 1.97 46.028824 0.156 50.01516 0.155 51.022945 1.535 53.013466 0.303 53.038605 1.857 55.01783 64.527 55.020557 1.145 55.054226 12.946 56.049507 0.618 57.033463 0.804 57.057323 0.177 62.015064 0.256 63.022903 1.784 65.038551 15.398 66.046379 0.132 67.054161 31.416 67.057747 0.714 67.060478 0.53 68.049438 0.189 69.033485 0.338 69.069824 3.647 70.06514 0.385 71.049019 0.687 72.044334 1.264 73.02829 0.387 77.038544 2.568 78.046356 0.903 79.054169 2.238 80.049438 3.352 80.062019 0.366 81.033485 0.358 81.069794 3.627 82.065125 0.58 83.049103 0.587 83.085442 1.256 89.038559 0.785 91.054176 46.185001 91.056885 0.567 93.057274 0.161 93.069817 9.263 94.041306 0.229 94.065094 0.818 95.049088 3.82 95.072906 0.293 95.085464 26.694 95.088326 0.409 95.091759 0.285 96.056992 0.203 97.007217 0.29 103.054192 0.806 104.062035 0.926 105.044678 0.594 107.085556 0.384 108.080765 0.58 109.064774 0.608 109.101128 14.089 109.110123 0.271 110.096397 3.175 112.112045 0.549 115.054184 2.943 117.069855 1.999 119.08551 30.386999 119.090469 0.245 119.095467 0.276 126.127663 1.989 129.028107 0.312 136.112122 11.735 137.096085 41.473999 137.102432 0.209 137.105835 0.562 137.120392 0.28 149.715576 0.374 154.093048 0.482 154.113083 0.222 154.115234 0.708 154.122635 100.0 154.128403 0.57 154.132233 0.2 154.14624 0.578 154.152023 0.735 155.106613 4.626 172.070374 0.328 172.133392 39.264999 172.167892 0.398 173.117355 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010137479 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137479 SCANS=7755 41.038536 2.103 43.017773 0.727 43.054176 0.809 44.049393 0.812 53.038536 0.686 55.017719 48.841 55.020809 1.35 55.054096 6.999 57.033321 0.753 65.038399 1.268 67.054039 37.034 67.058113 0.842 67.060478 0.624 69.069695 2.438 71.048958 0.81 72.044212 0.467 73.02829 0.457 77.038445 0.343 79.054001 1.828 80.049286 0.828 81.069664 4.276 83.049049 0.319 83.085266 0.708 91.054047 18.454 93.069695 10.92 94.06501 0.333 95.048958 3.237 95.085335 27.753 95.091759 0.336 97.007217 0.342 105.044556 0.378 109.064667 0.321 109.101013 11.723 109.110123 0.319 110.096313 1.707 112.112 0.647 117.06974 0.748 119.085449 18.025999 119.095467 0.326 126.127533 1.721 129.028107 0.367 136.112091 3.384 137.096039 48.889999 137.105835 0.663 137.120392 0.33 154.093048 0.568 154.12262 100.0 154.14624 0.681 154.152023 0.867 155.106613 5.453 172.070374 0.386 172.133392 46.286999 172.167892 0.47 173.117355 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010137480 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137480 SCANS=7756 41.038536 4.305 43.017773 1.488 43.054176 1.657 44.049393 1.662 53.038536 1.405 55.017708 100.0 55.020805 2.764 55.022434 2.008 55.054092 14.33 57.033321 1.542 65.038399 2.597 67.054031 75.824997 67.058113 1.723 67.060478 1.278 69.069672 4.991 71.048958 1.659 72.044212 0.956 73.02829 0.935 77.038445 0.702 79.054031 3.743 80.049286 1.694 81.069664 8.754 83.049049 0.653 83.08522 1.45 91.054031 37.785 93.069687 22.358 94.06501 0.682 95.048958 6.627 95.085327 56.823002 95.091759 0.688 97.007217 0.7 105.044556 0.775 109.064667 0.658 109.10099 7.665 110.096382 2.33 117.069809 1.531 119.085457 6.269 129.028107 0.752 136.112061 2.46 137.096024 2.821 154.122955 1.582 END IONS BEGIN IONS TITLE=CCMSLIB00010137481 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137481 SCANS=7757 55.017742 41.140999 55.020817 1.182 55.022297 0.7 55.054146 0.577 67.054077 14.314 69.069824 0.635 79.053864 0.683 81.069679 1.458 83.08535 0.585 91.054077 10.161 93.06971 9.816 95.08535 30.014 109.101021 19.478001 109.110123 0.53 110.096291 2.836 112.112 1.074 117.069572 1.076 119.085464 29.951 126.127579 2.859 136.112076 5.623 137.096054 81.233002 137.105804 1.101 137.120392 0.548 154.093079 0.723 154.12265 100.0 154.152039 0.782 155.106613 3.779 172.133438 12.876 END IONS BEGIN IONS TITLE=CCMSLIB00010137482 PEPMASS=172.133 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=MCE-DRUG NAME=gabapentin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC1(CC(=O)O)CCCCC1 INCHI=InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) INCHIAUX=UGJMXCAKCUNAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137482 SCANS=7758 55.017746 5.696 67.05407 2.882 91.05407 1.418 93.069672 1.897 95.085335 6.98 109.101006 5.753 110.09623 0.512 117.069885 0.4 119.085426 8.203 119.095467 0.326 126.127426 0.669 136.112183 1.223 137.096024 38.264 137.105881 0.463 154.093018 0.568 154.122604 100.0 154.14624 0.681 154.152008 0.867 155.106613 5.453 172.070374 0.386 172.133392 46.286999 172.167892 0.47 173.117355 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010137483 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137483 SCANS=7759 41.026062 0.209 41.038616 9.346 42.033875 4.342 51.022942 0.127 52.018208 0.064 53.002209 0.066 54.010029 0.106 54.033829 5.339 55.017872 0.107 67.041573 2.813 68.036842 0.041 68.045593 0.075 68.049347 27.441999 68.052803 0.572 68.055702 0.374 68.057739 0.229 69.044617 0.149 78.033791 0.13 86.059898 0.203 91.054184 0.055 95.051582 0.078 95.055099 0.099 95.060234 100.0 95.063103 1.371 95.066673 1.91 95.071091 1.322 95.074219 0.916 95.07843 0.384 95.082542 0.211 96.044205 0.266 105.069748 0.182 113.070831 0.131 131.08548 0.15 133.101181 0.189 201.095245 0.129 201.117111 0.086 201.13884 25.284 201.172745 0.107 201.183136 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010137484 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137484 SCANS=7760 41.038528 2.241 42.033768 0.346 54.033741 0.334 67.041458 1.086 68.045593 0.075 68.049248 22.975 68.053467 0.572 68.055702 0.374 68.057739 0.229 69.044533 0.1 86.059822 0.203 95.060158 100.0 95.066757 1.91 95.071114 1.322 95.074219 0.916 95.07843 0.384 95.082542 0.211 96.044106 0.266 105.069717 0.182 113.070831 0.131 131.08548 0.15 133.101242 0.189 201.095245 0.129 201.117111 0.086 201.13884 25.284 201.172745 0.107 201.183136 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010137485 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137485 SCANS=7761 41.038517 3.307 42.033768 0.51 54.033741 0.494 67.041443 1.604 68.04924 33.911999 68.053467 0.845 68.055702 0.553 68.057739 0.338 69.044533 0.148 86.059822 0.299 95.060158 100.0 95.066727 2.047 95.071136 1.176 95.074287 0.942 95.0784 0.386 95.082367 0.202 96.044106 0.392 105.069717 0.269 131.08548 0.221 133.101105 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010137486 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137486 SCANS=7762 41.038769 0.096 67.041664 0.079 68.045593 0.075 68.049347 1.332 95.060226 100.0 95.066696 1.91 95.071289 1.322 95.074287 0.916 95.07856 0.384 95.082726 0.211 113.070808 0.101 133.101395 0.173 201.117111 0.086 201.139008 4.575 END IONS BEGIN IONS TITLE=CCMSLIB00010137487 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137487 SCANS=7763 68.049149 0.352 95.060081 100.0 95.066872 1.923 95.070892 1.442 95.074089 1.057 95.078255 0.327 95.082451 0.237 113.070854 0.175 201.095245 0.172 201.138794 33.834999 201.172745 0.143 201.183136 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010137488 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137488 SCANS=7764 41.038509 3.655 42.033772 0.416 54.033752 0.448 67.04142 1.593 68.049248 33.450001 68.053474 0.763 68.055695 0.563 68.057747 0.377 86.059837 0.314 95.060165 100.0 95.066734 1.824 95.071106 1.197 95.074364 1.014 95.078316 0.378 96.044121 0.284 105.069702 0.302 133.101013 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010137489 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137489 SCANS=7765 68.049309 1.378 95.060196 100.0 95.066559 1.665 95.071266 1.314 95.074295 0.948 95.07859 0.43 201.117111 0.166 201.138916 4.737 END IONS BEGIN IONS TITLE=CCMSLIB00010137490 PEPMASS=201.139 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=MCE-DRUG NAME=DEXMEDETOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 INCHIAUX=CUHVIMMYOGQXCV-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137490 SCANS=7766 68.04908 0.306 95.060104 100.0 95.066887 2.22 95.070885 1.43 95.074074 0.948 95.078278 0.425 201.095322 0.23 201.138809 36.290001 END IONS BEGIN IONS TITLE=CCMSLIB00010137499 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137499 SCANS=7775 41.038605 4.063 51.022968 6.121 53.038631 1.22 55.017834 0.915 56.049408 24.406 57.069759 15.885 58.065041 1.416 65.038612 0.905 67.054146 2.07 69.069786 13.279 74.059952 35.574001 77.038551 13.893 79.054176 12.193 89.038528 0.759 91.054138 7.521 95.04911 14.571 103.054184 12.278 104.061989 0.568 105.044716 2.147 105.069817 38.398998 107.049019 4.513 109.065033 1.02 115.054184 2.903 116.061935 0.666 117.069786 2.675 119.085442 7.103 121.06472 9.477 128.061905 1.072 129.069809 2.109 131.048965 0.571 133.064743 37.227001 133.066895 0.562 135.080322 3.066 141.069717 0.687 142.077652 0.679 144.0569 1.424 145.064713 1.274 145.101135 0.489 147.080383 3.14 149.704788 0.908 149.712997 1.157 149.715942 2.352 149.718399 1.299 149.726181 0.852 150.091293 3.069 157.064728 0.54 157.101151 0.79 159.080414 6.798 160.088226 0.47 161.096085 1.199 168.10199 19.535999 172.088455 0.604 173.096115 0.773 173.521622 1.094 173.524292 1.2 175.111908 1.974 189.127426 3.083 201.127533 43.339001 218.154388 0.589 236.143143 0.883 236.150787 0.744 236.164749 100.0 292.22757 34.938 END IONS BEGIN IONS TITLE=CCMSLIB00010137500 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137500 SCANS=7776 41.038536 1.964 56.049339 25.570999 57.069759 16.643999 58.064938 1.484 67.054092 1.905 69.069656 6.385 74.059822 31.871 79.053909 1.745 91.053993 2.301 95.048973 1.558 105.069717 16.457001 107.048958 4.729 109.065033 1.069 119.085373 1.909 121.064697 9.93 133.064682 22.358999 135.080063 1.655 147.080338 1.643 150.091217 2.411 159.080399 2.441 168.10202 18.273001 173.52179 1.146 173.524521 1.06 175.111923 1.712 189.127365 2.739 201.127625 22.615 236.143143 0.925 236.164856 100.0 292.22757 36.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010137501 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137501 SCANS=7777 41.038536 7.679 56.049335 100.0 57.069729 65.086998 58.064922 5.797 67.054092 7.45 69.069626 24.971001 74.059807 80.267998 79.053909 6.826 91.053993 9.0 95.048973 6.095 105.069717 64.357002 107.04895 18.493 109.065033 4.181 119.085373 7.464 121.064644 38.833 133.064713 44.394001 135.080063 6.471 147.080338 6.425 159.080399 9.548 173.521637 4.481 END IONS BEGIN IONS TITLE=CCMSLIB00010137502 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137502 SCANS=7778 56.049301 13.108 57.069736 13.395 58.064953 2.052 69.069794 1.712 74.059784 44.075001 107.048988 1.494 121.065224 1.417 133.064667 30.921 150.091217 3.335 168.102005 25.268999 173.521942 1.481 173.524521 1.466 175.111923 2.367 189.127365 3.788 201.12767 31.275 236.143143 1.28 236.164978 100.0 292.227783 4.742 END IONS BEGIN IONS TITLE=CCMSLIB00010137503 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137503 SCANS=7779 56.049522 1.977 57.069988 3.418 74.059967 9.739 133.064682 4.98 168.102097 6.731 201.127533 8.366 236.164749 100.0 292.227539 36.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010137504 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137504 SCANS=7780 41.038536 7.679 56.049328 100.0 57.069721 65.086998 58.064922 5.797 67.054092 7.45 69.069633 24.971001 74.059799 80.267998 79.053909 6.826 91.053993 9.0 95.048973 6.095 105.069695 64.357002 107.04892 18.493 109.065033 4.181 119.085373 7.464 121.064621 38.833 133.064667 44.394001 135.080063 6.471 147.080338 6.425 159.080399 9.548 END IONS BEGIN IONS TITLE=CCMSLIB00010137505 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137505 SCANS=7781 56.049343 13.108 57.06974 13.395 58.064953 2.052 69.069794 1.712 74.059799 44.075001 107.048988 1.494 121.065224 1.417 133.064713 30.921 150.091217 3.335 168.10202 25.268999 173.524521 1.466 175.111923 2.367 189.127365 3.788 201.127701 31.275 236.143143 1.28 236.165009 100.0 292.227783 4.742 END IONS BEGIN IONS TITLE=CCMSLIB00010137506 PEPMASS=292.227 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=MCE-DRUG NAME=penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 INCHIAUX=KQXKVJAGOJTNJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137506 SCANS=7782 56.049522 1.977 57.069988 3.418 74.060036 9.739 133.064774 4.98 168.102158 6.731 201.127548 8.366 236.164749 100.0 292.227417 36.605999 END IONS BEGIN IONS TITLE=CCMSLIB00010137507 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137507 SCANS=7783 43.029125 4.529 51.02298 0.6 64.018158 5.051 65.038536 6.107 66.033806 9.84 67.041618 0.655 68.02433 0.829 77.038528 0.53 79.054237 0.987 81.044731 0.957 82.028702 1.573 91.029045 5.394 91.054146 7.99 93.044693 5.032 94.05249 1.428 103.054131 2.131 105.069824 2.81 107.049065 0.72 109.064735 1.624 118.039993 0.509 119.049034 6.964 119.060257 1.141 120.055542 1.023 121.039574 20.864 122.047386 2.74 131.049088 3.288 132.055603 0.648 135.043884 0.95 135.055252 1.045 136.050491 1.008 139.050186 1.317 140.057983 1.806 146.034836 23.747999 147.042679 2.258 149.059738 1.286 149.71611 3.134 150.053543 0.831 151.061325 0.808 159.066483 0.539 160.050446 1.506 163.053268 0.705 163.057312 0.694 163.061447 100.0 164.069275 5.343 166.065536 0.569 173.521378 0.644 173.523468 1.776 173.526184 0.927 177.077255 2.578 253.108734 0.884 281.104462 1.765 299.114532 33.352001 END IONS BEGIN IONS TITLE=CCMSLIB00010137508 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137508 SCANS=7784 119.048943 6.512 121.039673 2.373 146.034866 2.904 149.717529 1.302 163.061523 100.0 173.523575 2.039 281.105438 1.22 299.114563 38.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010137509 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137509 SCANS=7785 119.04892 6.512 121.039673 2.373 146.034866 2.904 163.061539 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137510 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137510 SCANS=7786 119.048965 16.987 163.061478 84.919998 173.522598 6.45 281.105438 3.89 299.115021 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137511 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137511 SCANS=7787 149.717529 3.399 163.061264 7.247 173.524536 5.325 299.114197 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137512 PEPMASS=481.231 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=MCE-DRUG NAME=Copanlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2N=C(NC(=O)c3cnc(N)nc3)N3CCN=C3c2ccc1OCCCN1CCOCC1 INCHI=InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32) INCHIAUX=PZBCKZWLPGJMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137512 SCANS=7788 41.026058 1.377 41.038647 0.29 42.033871 0.934 44.049526 1.289 54.033863 0.267 56.049477 17.048 70.065079 8.727 72.080711 3.35 85.052185 0.25 100.071709 0.282 100.075592 64.188004 100.078613 0.976 100.080711 0.33 122.034576 1.408 128.101303 0.507 128.106857 100.0 128.109283 2.174 128.112473 0.882 128.115738 0.566 173.516769 0.47 173.530289 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010137513 PEPMASS=481.231 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=MCE-DRUG NAME=Copanlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2N=C(NC(=O)c3cnc(N)nc3)N3CCN=C3c2ccc1OCCCN1CCOCC1 INCHI=InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32) INCHIAUX=PZBCKZWLPGJMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137513 SCANS=7789 100.075424 34.312 122.034576 3.707 128.106781 100.0 128.115738 1.49 173.516769 1.239 173.530289 1.785 END IONS BEGIN IONS TITLE=CCMSLIB00010137514 PEPMASS=481.231 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=MCE-DRUG NAME=Copanlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2N=C(NC(=O)c3cnc(N)nc3)N3CCN=C3c2ccc1OCCCN1CCOCC1 INCHI=InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32) INCHIAUX=PZBCKZWLPGJMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137514 SCANS=7790 100.075409 51.035 122.034576 5.514 128.106781 100.0 173.516769 1.842 END IONS BEGIN IONS TITLE=CCMSLIB00010137515 PEPMASS=481.231 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=MCE-DRUG NAME=Copanlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2N=C(NC(=O)c3cnc(N)nc3)N3CCN=C3c2ccc1OCCCN1CCOCC1 INCHI=InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32) INCHIAUX=PZBCKZWLPGJMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137515 SCANS=7791 100.0756 2.841 128.106796 100.0 128.115738 1.49 173.530289 1.785 END IONS BEGIN IONS TITLE=CCMSLIB00010137516 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137516 SCANS=7792 41.038471 2.771 42.033745 0.775 43.017723 0.752 43.054188 0.156 44.049374 5.314 45.033401 0.371 53.038429 0.468 55.017693 0.36 55.03685 0.197 55.040157 0.197 55.054039 0.841 55.934319 0.182 56.049297 0.755 56.942142 0.288 57.033298 1.923 57.069672 5.807 58.064899 3.04 58.068428 0.168 60.044132 2.907 61.010513 0.573 65.038391 0.363 67.041412 0.613 67.053955 0.295 68.049171 2.992 69.033188 4.994 70.06488 1.011 71.04882 0.642 72.044052 0.562 72.08049 0.564 72.93692 0.77 73.02813 0.57 74.059723 1.777 79.020897 0.463 80.049133 4.223 81.033096 0.386 81.057175 0.179 82.064835 4.881 82.07077 0.174 83.048782 0.337 84.044083 0.611 84.08033 0.214 86.059708 2.849 86.096123 6.297 87.043732 0.254 87.906281 0.143 88.075493 0.11 92.049065 0.276 93.05703 0.091 94.064812 0.357 96.04406 0.303 96.080421 0.287 98.0597 0.972 99.043785 0.725 100.075417 2.527 100.111786 2.664 102.054665 1.021 102.929703 0.118 110.059792 3.29 110.096291 0.088 112.075317 0.698 112.111786 0.536 114.091095 0.204 114.127457 0.21 116.070412 2.59 116.106735 3.102 120.940437 0.131 124.0755 0.195 124.111786 1.27 126.127365 0.171 128.070358 1.741 128.106796 0.636 134.955902 0.463 135.927429 0.104 136.111786 0.731 138.127502 1.082 140.106705 0.398 142.08609 0.457 142.122482 3.135 146.080948 0.852 146.117081 0.386 149.703171 0.109 149.710358 0.162 149.714172 0.181 149.716614 0.271 149.725723 0.131 149.733429 0.078 150.950821 0.538 152.10675 0.688 153.114365 0.183 154.122406 1.397 156.137909 0.395 158.117294 12.542 158.133118 0.168 160.096954 0.175 164.09169 0.392 166.122482 1.048 173.515244 0.182 173.522919 0.099 173.526398 0.081 173.533157 0.151 178.946304 0.443 184.133118 5.819 202.143646 9.294 220.103317 0.607 220.154327 100.0 220.204178 0.757 220.22023 0.271 220.232452 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010137517 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137517 SCANS=7793 41.038467 2.771 42.033722 0.775 43.017715 0.752 43.054188 0.156 44.049339 5.314 45.03334 0.358 53.038391 0.468 55.017632 0.36 55.03685 0.197 55.040157 0.197 55.053982 0.841 56.049278 0.755 57.03326 1.923 57.069626 5.807 58.064869 3.04 58.068428 0.168 60.044128 2.907 61.010406 0.229 65.038254 0.262 67.041313 0.613 67.053902 0.295 68.049149 2.992 69.033173 4.994 70.064812 1.011 71.04882 0.642 72.044022 0.562 72.080421 0.564 72.936707 0.26 73.028053 0.518 74.0597 1.777 79.020828 0.463 80.049103 4.223 81.033096 0.386 82.064766 4.881 82.07077 0.174 83.048782 0.337 84.044044 0.611 84.08033 0.214 86.059669 2.849 86.096077 6.297 87.043732 0.254 92.048973 0.276 94.064796 0.357 96.04406 0.303 96.080421 0.287 98.0597 0.972 99.043762 0.725 100.075333 2.527 100.111786 2.664 102.054642 1.021 110.059715 3.29 112.075317 0.698 112.111725 0.536 114.091095 0.204 114.127396 0.21 116.070351 2.146 116.106735 3.102 124.0755 0.195 124.111778 1.27 126.127365 0.171 128.070328 1.741 128.106796 0.636 134.955872 0.463 136.111786 0.731 138.127502 1.082 140.106689 0.398 142.086121 0.405 142.122467 3.135 146.080948 0.852 146.117081 0.386 150.950775 0.538 152.106735 0.688 153.114365 0.183 154.122406 1.397 156.137909 0.395 158.117249 8.175 158.133118 0.168 160.096954 0.175 164.09169 0.392 166.122498 1.048 173.515244 0.182 173.533157 0.151 178.946304 0.443 184.133118 3.119 202.143661 9.294 220.103317 0.607 220.154327 100.0 220.204178 0.757 220.22023 0.271 220.232452 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010137518 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137518 SCANS=7794 41.038467 47.722 42.033722 13.351 43.017704 12.952 43.054188 2.681 44.049335 91.510002 45.033329 6.157 53.038353 8.051 55.017639 6.2 55.053989 14.484 56.04929 13.005 57.033257 33.122002 57.069626 100.0 58.064869 52.348999 58.068428 2.899 60.044128 50.050999 61.010433 3.73 65.038254 4.514 67.041313 10.559 67.053886 3.336 68.049149 51.514999 69.033165 85.991997 70.064804 17.417999 71.048813 11.054 72.044022 9.676 72.080429 9.72 72.936707 4.483 73.028061 8.928 74.059692 17.386 79.020828 7.972 80.04911 72.720001 81.033089 6.65 82.064781 84.042999 83.048775 5.803 84.044113 10.526 84.08033 3.679 86.059647 38.493 86.096031 36.650002 87.043884 3.153 92.048927 4.749 94.064758 5.65 96.04406 5.213 96.08033 4.581 98.059662 13.37 99.043755 4.778 100.07534 35.220001 100.11174 10.92 102.054619 10.13 110.059685 30.132 112.075165 7.009 112.111732 5.868 114.127441 2.723 116.070335 27.49 116.106606 7.598 124.111732 10.253 128.070435 16.955999 136.11174 5.602 138.127518 5.802 142.086166 2.985 142.122467 11.413 146.080841 2.915 150.951019 2.98 152.106735 11.845 154.122604 7.083 158.117218 31.392 166.122452 4.187 173.515244 3.132 173.533157 2.603 184.133011 7.733 202.144135 3.021 220.153992 3.908 END IONS BEGIN IONS TITLE=CCMSLIB00010137519 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137519 SCANS=7795 44.049534 0.218 55.03685 0.197 55.040157 0.197 57.069805 0.206 60.04438 0.21 69.03334 0.4 74.05986 0.157 82.064911 0.168 86.060036 0.185 86.096291 1.283 99.044136 0.165 100.111992 0.615 110.060097 0.276 116.071121 0.152 116.106934 1.474 124.11219 0.301 128.070496 0.291 128.107117 0.172 134.955872 0.463 138.127838 0.218 142.122635 1.43 146.081024 0.309 146.117111 0.168 150.950577 0.538 154.122482 0.474 158.117371 3.863 164.091751 0.261 166.122284 0.294 178.946304 0.443 184.133102 1.918 202.143646 9.294 220.103317 0.607 220.154327 100.0 220.204178 0.757 220.22023 0.271 220.232452 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010137520 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137520 SCANS=7796 41.038464 15.328 42.033726 5.823 43.017731 6.162 44.049332 56.018002 45.03336 2.849 53.038486 2.359 55.01762 2.585 55.053963 5.775 56.049255 5.371 57.033268 19.061001 57.069622 60.937 58.064869 33.297001 60.044113 33.638 61.010384 2.802 67.053909 3.612 68.049149 25.73 69.033157 58.945999 70.064827 9.988 71.048828 7.349 72.044014 6.699 72.080414 5.511 73.028046 4.227 74.059692 21.732 79.020828 4.9 80.049103 37.655998 81.033112 4.341 82.064751 54.858002 82.07077 2.134 83.048798 3.621 84.043953 6.026 86.059654 34.845001 86.096054 77.024002 87.043625 3.106 92.049049 2.272 94.064827 4.366 96.080505 3.508 98.059731 11.888 99.043678 8.874 100.075317 30.915001 100.111748 32.585999 102.054649 12.487 110.059708 40.242001 112.075401 8.538 112.111717 6.55 114.091095 2.501 114.127357 2.572 116.070305 26.247 116.106659 37.944 124.0755 2.383 124.111702 15.533 126.127365 2.092 128.070236 21.299999 128.106705 7.786 134.955856 5.181 136.111801 8.946 138.127426 13.231 140.106689 4.872 142.08609 4.951 142.122391 38.346001 146.080948 10.417 146.117065 4.716 150.950928 4.882 152.10675 6.6 153.114365 2.233 154.122314 17.083 156.137909 4.826 158.117203 100.0 158.133118 2.054 160.096954 2.136 164.091644 4.799 166.122574 12.814 184.133133 38.147999 202.143661 43.923 220.154465 73.378998 END IONS BEGIN IONS TITLE=CCMSLIB00010137521 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137521 SCANS=7797 41.038471 47.722 42.033722 13.351 43.017704 12.952 43.054188 2.681 44.049339 91.510002 45.033329 6.157 53.038353 8.051 55.017639 6.2 55.053989 14.484 56.04929 13.005 57.033257 33.122002 57.069626 100.0 58.064877 52.348999 58.068428 2.899 60.044128 50.050999 65.038254 4.514 67.041313 10.559 67.053886 3.336 68.049149 51.514999 69.033173 85.991997 70.064804 17.417999 71.048813 11.054 72.044022 9.676 72.080429 9.72 73.028061 8.928 74.059692 17.386 80.04911 72.720001 81.033089 6.65 82.064781 84.042999 83.048775 5.803 84.044113 10.526 84.08033 3.679 86.059647 38.493 86.096039 36.650002 87.043884 3.153 92.048927 4.749 94.064758 5.65 96.04406 5.213 96.08033 4.581 98.059662 13.37 99.043755 4.778 100.075363 35.220001 100.11174 10.92 102.054619 10.13 110.059685 30.132 112.075165 7.009 112.111732 5.868 114.127441 2.723 116.070335 27.49 116.106606 7.598 124.111732 10.253 128.070435 16.955999 136.11174 5.602 138.127518 5.802 142.086166 2.985 142.122467 11.413 146.080841 2.915 152.106735 11.845 154.122604 7.083 158.117264 31.392 166.122452 4.187 173.515244 3.132 173.533157 2.603 184.133011 7.733 202.144135 3.021 220.153992 3.908 END IONS BEGIN IONS TITLE=CCMSLIB00010137522 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137522 SCANS=7798 44.049534 0.218 55.03685 0.197 55.040157 0.197 57.069805 0.206 60.04438 0.21 69.03334 0.4 74.05986 0.157 82.064911 0.168 86.060036 0.185 86.096344 1.283 99.044136 0.165 100.111992 0.615 110.060097 0.276 116.071121 0.152 116.106934 1.474 124.11219 0.301 128.070496 0.291 128.107117 0.172 138.127838 0.218 142.122635 1.43 146.081024 0.309 146.117111 0.168 154.122482 0.474 158.117401 3.863 164.091751 0.261 166.122284 0.294 184.133133 1.918 202.143661 9.294 220.103317 0.607 220.154312 100.0 220.204178 0.757 220.22023 0.271 220.232452 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010137523 PEPMASS=220.154 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=MCE-DRUG NAME=Miglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 INCHIAUX=UQRORFVVSGFNRO-UTINFBMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137523 SCANS=7799 41.038464 15.328 42.033726 5.823 43.017731 6.162 44.049332 56.018002 45.03336 2.849 53.038486 2.359 55.01762 2.585 55.053963 5.775 56.049255 5.371 57.033257 19.061001 57.069626 60.937 58.064869 33.297001 60.044109 33.638 67.053909 3.612 68.049149 25.73 69.033157 58.945999 70.064827 9.988 71.048828 7.349 72.044014 6.699 72.080414 5.511 73.028046 4.227 74.059677 21.732 80.049095 37.655998 81.033112 4.341 82.064751 54.858002 82.07077 2.134 83.048798 3.621 84.043953 6.026 86.059662 34.845001 86.096054 77.024002 87.043625 3.106 92.049049 2.272 94.064827 4.366 96.080505 3.508 98.059731 11.888 99.043678 8.874 100.075325 30.915001 100.111755 32.585999 102.054649 12.487 110.0597 40.242001 112.075401 8.538 112.111717 6.55 114.091095 2.501 114.127357 2.572 116.070312 26.247 116.106674 37.944 124.0755 2.383 124.111702 15.533 126.127365 2.092 128.070251 21.299999 128.106705 7.786 136.111801 8.946 138.127426 13.231 140.106689 4.872 142.08609 4.951 142.122391 38.346001 146.080948 10.417 146.117065 4.716 152.10675 6.6 153.114365 2.233 154.122314 17.083 156.137909 4.826 158.117203 100.0 158.133118 2.054 160.096954 2.136 164.091644 4.799 166.122574 12.814 184.133133 38.147999 202.143646 43.923 220.154465 73.378998 END IONS BEGIN IONS TITLE=CCMSLIB00010137529 PEPMASS=316.191 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=MCE-DRUG NAME=Mitiglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1 INCHIAUX=WPGGHFDDFPHPOB-BBWFWOEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137529 SCANS=7805 41.038647 0.233 44.049328 0.393 55.054008 1.692 57.069622 0.516 65.038193 0.349 67.053871 26.475 67.058128 0.545 67.060234 0.498 69.069489 0.241 70.064766 0.507 74.542213 0.238 74.546715 0.253 79.053894 0.939 81.069511 4.18 83.085129 3.089 88.075272 0.484 91.053841 7.694 95.048775 0.345 95.085167 6.646 106.086006 0.35 107.085152 3.441 108.080383 0.434 109.064445 0.62 109.100815 27.511999 109.108574 0.322 109.118073 0.247 115.054008 1.625 117.069527 35.030998 117.078117 0.495 117.089096 0.202 123.080009 0.824 124.111717 6.334 126.127388 30.551001 126.136612 0.303 126.144295 0.267 126.149147 0.218 129.06955 0.611 134.096237 0.478 144.080414 0.262 145.064468 53.012001 145.075378 0.733 145.090897 0.416 147.080261 0.294 149.718033 0.385 152.106674 9.048 155.060226 0.561 173.059647 6.491 173.516144 0.235 173.523895 0.373 173.528412 0.326 173.532318 0.269 190.086029 0.989 228.174179 0.384 270.185333 1.46 298.101135 0.599 298.179749 100.0 298.24173 0.593 298.25946 0.719 316.190247 23.650999 316.234406 0.265 316.279541 0.194 316.320831 3.114 END IONS BEGIN IONS TITLE=CCMSLIB00010137530 PEPMASS=316.191 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=MCE-DRUG NAME=Mitiglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1 INCHIAUX=WPGGHFDDFPHPOB-BBWFWOEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137530 SCANS=7806 41.038647 0.439 44.049328 0.741 55.054008 3.192 57.069622 0.973 65.038193 0.658 67.053871 49.941002 67.058128 1.028 67.060234 0.94 69.069489 0.455 70.064766 0.957 79.053894 1.771 81.069511 7.886 83.085129 5.826 88.075272 0.912 91.053841 14.514 95.048775 0.651 95.085167 12.536 106.086006 0.661 107.085152 6.491 108.080383 0.819 109.064445 1.17 109.100807 51.897999 109.108574 0.607 109.118073 0.466 115.054008 3.065 117.069527 66.081001 117.078117 0.935 117.089096 0.381 123.080009 1.555 124.111717 11.949 126.127335 57.629002 126.136612 0.572 126.144295 0.503 126.149147 0.411 129.06955 1.152 134.096237 0.902 144.080414 0.494 145.064453 100.0 145.075378 1.384 145.090897 0.785 147.080261 0.555 149.718033 0.726 152.106659 17.068001 155.060226 1.059 173.059601 9.148 173.516144 0.444 173.532318 0.508 190.086075 1.362 228.174179 0.725 270.185516 2.754 298.180573 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010137531 PEPMASS=316.191 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=MCE-DRUG NAME=Mitiglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1 INCHIAUX=WPGGHFDDFPHPOB-BBWFWOEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137531 SCANS=7807 74.542213 0.238 74.546715 0.253 109.10112 0.614 126.127525 11.684 145.064697 1.923 152.107132 0.363 173.059692 6.491 173.523895 0.373 173.528412 0.326 190.085999 0.989 270.184753 0.473 298.101135 0.599 298.179749 100.0 298.24173 0.593 298.25946 0.719 316.190247 23.650999 316.234406 0.265 316.279541 0.194 316.320831 3.114 END IONS BEGIN IONS TITLE=CCMSLIB00010137532 PEPMASS=316.191 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=MCE-DRUG NAME=Mitiglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1 INCHIAUX=WPGGHFDDFPHPOB-BBWFWOEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137532 SCANS=7808 74.542213 0.238 74.546715 0.253 109.101082 0.332 126.127457 9.4 145.064606 1.721 173.059586 5.151 173.528412 0.326 190.086044 0.707 270.184265 0.473 298.100983 0.571 298.179535 100.0 298.240997 0.593 298.259369 0.714 316.190063 23.650999 316.279541 0.194 316.320587 3.114 END IONS BEGIN IONS TITLE=CCMSLIB00010137538 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137538 SCANS=7814 41.038662 0.366 43.029083 0.112 43.457535 0.127 45.033512 3.458 48.128757 0.978 48.131557 1.696 53.002174 1.2 55.029018 0.583 57.069866 0.461 63.022831 0.081 65.03849 0.069 67.054138 0.33 69.069748 9.001 69.074326 0.169 72.983772 0.198 75.022774 0.549 76.26088 0.217 76.266182 0.148 80.024147 0.315 82.039833 0.822 84.055473 0.247 84.080757 0.14 86.096291 0.49 87.080589 0.122 90.033646 0.116 91.01767 0.077 92.024193 0.156 92.049316 0.147 93.057167 0.433 94.039825 0.123 96.983704 0.123 98.999458 2.399 107.035042 2.081 107.048943 0.172 107.085403 0.264 108.042892 0.155 108.297592 0.142 109.050728 8.208 110.999374 0.121 111.043922 0.101 119.012619 0.068 119.085243 1.082 120.088562 0.427 121.050728 0.081 123.994682 0.398 126.0103 0.256 127.012245 0.413 127.018036 0.115 128.026001 1.086 129.009949 0.87 129.04454 0.067 131.060089 0.112 133.038162 0.102 134.046005 9.285 135.03009 0.252 135.080154 0.257 136.978821 0.103 137.986496 0.078 138.010376 0.32 139.005615 0.499 142.005203 0.133 144.020859 0.106 144.055573 0.156 149.699112 0.063 149.706833 0.141 149.710464 0.088 149.713226 0.3 149.716003 0.479 149.718597 0.238 149.721436 0.141 149.72963 0.069 150.010361 0.123 151.005585 0.092 151.097626 0.167 152.056519 0.375 153.020905 0.147 154.005249 2.333 154.039627 0.085 154.989197 0.402 155.047668 0.087 156.055496 0.598 157.063217 0.124 158.053589 0.185 160.061432 0.2 163.0056 0.16 165.021271 0.208 166.005203 0.07 169.05072 0.104 171.066437 0.128 172.015976 1.281 172.999802 0.087 173.521225 0.227 173.52243 0.206 173.524445 0.237 173.526947 0.211 173.529755 0.131 175.005676 0.431 176.09314 0.386 178.016647 0.113 179.000549 0.104 180.080887 1.412 181.050812 0.455 181.08847 0.901 182.000198 0.369 182.05867 0.46 182.995667 0.121 183.066452 0.317 184.074265 0.852 188.000809 0.111 190.016556 0.563 191.000504 0.452 191.024277 0.067 194.000244 0.306 196.061676 0.149 196.075394 0.287 197.011246 0.141 197.083008 0.216 199.061111 0.072 202.016403 0.143 202.109055 0.145 203.024445 0.126 205.027603 0.077 207.053909 0.268 208.061615 0.227 209.011246 0.216 209.069489 1.23 212.107071 1.183 215.011734 0.199 217.027527 0.272 218.035446 0.208 218.995514 0.655 219.043213 2.239 220.119598 0.361 221.010574 0.075 223.072647 0.208 224.080414 0.268 225.08847 1.698 226.096344 0.248 228.064026 0.081 231.043091 0.304 232.038589 0.067 233.046082 0.095 234.006409 0.09 235.07254 0.085 236.022537 0.143 237.088287 0.141 242.022675 0.356 243.030579 0.203 244.038391 14.739 245.022202 0.572 246.006424 0.078 251.067276 0.665 253.059341 0.11 257.022034 0.146 259.049225 2.041 260.057587 0.304 260.999725 0.146 261.064789 26.319 263.032898 2.033 269.078033 0.557 270.017609 1.7 273.065094 2.152 275.03302 0.881 276.069672 0.132 277.035736 0.199 285.066101 0.143 287.00769 0.14 287.044189 15.935 287.07724 0.563 288.028198 18.572001 289.012177 0.935 289.049286 0.246 299.043915 1.095 303.039551 0.342 303.112457 0.355 304.048523 0.223 304.972321 0.543 304.990417 0.547 305.054779 100.0 305.070923 0.076 305.075226 0.139 305.137878 0.67 306.039734 0.182 313.059509 0.219 314.043457 0.231 317.054749 10.031 329.054291 0.167 329.089783 0.801 329.12796 0.991 330.075348 1.049 331.070129 1.33 346.092468 0.145 347.101654 14.558 347.15097 0.149 355.105713 0.125 356.092072 0.216 356.097076 0.124 359.101685 4.219 371.172577 0.215 373.117157 4.578 374.101685 0.476 391.128204 3.415 415.164856 2.278 416.149475 0.226 433.035797 0.43 433.065918 0.332 433.123779 1.355 433.175262 67.787003 433.286469 0.3 433.314667 0.406 434.179413 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010137539 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137539 SCANS=7815 41.038662 0.366 43.457535 0.127 45.033512 3.458 48.128757 0.978 48.131557 1.696 53.002174 1.2 57.069866 0.461 67.054138 0.33 69.069748 9.001 69.074326 0.169 76.26088 0.217 76.266182 0.148 82.039803 0.243 84.055473 0.247 84.080757 0.14 86.096291 0.49 87.080589 0.122 93.057159 0.248 107.035004 0.265 107.048943 0.172 107.085403 0.264 108.297592 0.142 109.05072 8.208 119.085243 1.082 120.088562 0.427 127.012245 0.413 128.026016 1.086 134.046036 9.285 135.03009 0.252 135.080154 0.257 149.716385 0.177 151.097626 0.167 152.056519 0.375 153.020721 0.147 154.005295 2.333 156.055801 0.169 158.053589 0.185 160.061432 0.2 172.016006 1.281 173.520142 0.227 173.527008 0.211 173.529755 0.131 176.09314 0.386 180.080887 1.412 181.08847 0.901 183.066422 0.317 184.074341 0.287 196.075394 0.287 197.011398 0.141 197.083008 0.216 202.109055 0.145 209.069672 0.442 212.107071 1.183 219.043243 2.239 220.119598 0.361 223.072739 0.208 225.088562 1.698 226.096344 0.248 231.04303 0.304 236.022537 0.143 237.088287 0.141 244.038467 14.739 245.02211 0.572 251.067184 0.665 259.049316 2.041 260.057739 0.304 260.999725 0.146 261.064819 26.319 263.03299 2.033 269.078033 0.557 270.01767 1.7 273.065155 2.152 275.033081 0.881 276.069672 0.132 277.035736 0.199 285.066101 0.143 287.00769 0.14 287.04422 15.935 287.07724 0.563 288.028198 18.572001 289.012146 0.935 289.049286 0.246 299.043884 1.095 303.039551 0.342 303.112457 0.355 304.048523 0.223 304.972321 0.543 304.990417 0.547 305.05481 100.0 305.137878 0.67 306.039734 0.182 313.059509 0.219 314.043457 0.231 317.054779 10.031 329.054291 0.167 329.089783 0.801 329.128021 0.991 330.075348 1.049 331.070129 1.33 346.092468 0.145 347.101715 14.558 347.15097 0.149 355.105713 0.125 356.092072 0.216 356.097076 0.124 359.101685 4.219 371.172577 0.215 373.117157 4.578 374.101685 0.476 391.128204 3.415 415.164856 2.278 416.149475 0.226 433.035797 0.43 433.065918 0.332 433.123779 1.355 433.175262 67.787003 433.286469 0.3 433.314667 0.406 434.179413 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010137540 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137540 SCANS=7816 41.038635 0.519 45.033501 5.083 53.002159 1.765 57.069813 0.678 67.054092 0.484 69.069717 11.226 76.260895 0.228 82.039803 0.357 84.055473 0.364 84.080757 0.206 86.09626 0.721 93.057159 0.364 107.035004 0.389 107.048943 0.253 107.085487 0.388 109.050705 12.064 119.085426 0.624 120.088806 0.344 127.01207 0.607 128.026016 1.597 134.046005 13.648 135.03009 0.371 151.097626 0.246 152.056458 0.552 153.020721 0.216 154.00528 3.429 156.055801 0.248 160.061432 0.295 172.015976 1.883 173.518082 0.279 173.52179 0.328 176.093048 0.567 180.080811 2.075 181.088074 0.795 183.066422 0.466 184.074341 0.422 196.075394 0.421 197.011398 0.207 197.083008 0.318 202.109055 0.214 209.069672 0.65 212.107483 0.381 219.043228 3.291 220.118988 0.216 223.072739 0.305 225.088547 2.496 226.096344 0.365 231.04303 0.446 236.022537 0.211 237.088287 0.207 244.038437 21.665001 245.02211 0.841 251.067184 0.977 259.049316 3.0 260.057739 0.447 260.999725 0.214 261.064697 38.685001 263.032898 2.988 269.078033 0.818 270.01767 2.499 273.065063 3.163 275.033081 1.295 277.035736 0.292 285.066101 0.21 287.044159 23.423 287.077179 0.827 288.028168 27.299 289.012085 1.374 289.049286 0.362 299.044006 1.61 303.039551 0.502 304.048157 0.307 305.054565 100.0 305.137085 0.612 306.039734 0.267 313.059509 0.321 314.043457 0.339 317.054596 11.732 329.054291 0.245 329.089325 0.305 329.127167 0.789 330.075043 1.541 331.070129 1.955 347.100861 1.436 356.092072 0.318 359.100708 0.386 373.11676 1.452 374.101349 0.411 391.129303 0.264 END IONS BEGIN IONS TITLE=CCMSLIB00010137541 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137541 SCANS=7817 48.128757 1.443 48.131557 2.502 69.06971 0.21 108.297592 0.21 119.085007 1.596 120.08831 0.63 135.079941 0.38 149.716385 0.261 158.053589 0.272 173.518188 0.255 173.527008 0.312 212.106796 1.746 276.069672 0.195 305.055084 2.379 347.101776 6.935 347.15097 0.22 359.101776 2.804 373.115326 0.194 391.128387 1.553 415.16507 3.36 433.035797 0.635 433.065918 0.49 433.123779 2.0 433.175262 100.0 433.286469 0.443 433.314667 0.598 434.179413 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010137542 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137542 SCANS=7818 41.038689 0.366 43.457535 0.127 45.033531 2.253 53.002209 0.535 57.069927 0.428 67.054214 0.207 69.069786 9.001 69.074326 0.169 76.260872 0.217 76.266182 0.148 86.096375 0.211 87.080589 0.122 107.085228 0.131 109.050865 0.955 119.085533 0.615 120.088715 0.322 127.012451 0.364 134.046387 0.906 135.08046 0.173 152.056625 0.211 154.0056 0.167 172.016281 0.156 173.520004 0.227 173.529755 0.131 176.093231 0.342 180.081039 0.76 181.088715 0.901 212.107285 1.097 219.04335 0.166 220.119843 0.361 225.088699 0.163 244.038773 1.362 261.065063 9.779 263.033539 0.328 273.06543 0.66 287.00769 0.14 287.044525 4.419 287.077454 0.174 288.028625 2.216 289.012482 0.212 299.042969 0.141 303.112457 0.355 304.048859 0.223 304.972321 0.543 304.990417 0.547 305.054993 100.0 305.138367 0.67 317.054932 10.031 329.089905 0.801 329.128479 0.991 330.075714 0.948 331.070099 1.117 346.092468 0.145 347.101746 14.558 355.105713 0.125 356.097076 0.124 359.101715 4.219 371.172577 0.215 373.11731 4.578 374.101898 0.476 391.128082 3.415 415.164551 1.53 416.149475 0.226 433.174622 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010137543 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137543 SCANS=7819 41.038635 0.519 45.03352 5.083 53.002159 1.765 57.069813 0.678 67.054092 0.484 69.069733 11.226 76.260895 0.228 82.039803 0.357 84.055473 0.364 84.080757 0.206 86.09626 0.721 93.057159 0.364 107.035004 0.389 107.048943 0.253 107.085487 0.388 109.050728 12.064 119.085426 0.624 120.088806 0.344 127.01207 0.607 128.026016 1.597 134.046021 13.648 135.03009 0.371 151.097626 0.246 152.056458 0.552 153.020721 0.216 154.005249 3.429 156.055801 0.248 160.061432 0.295 172.015976 1.883 173.52179 0.328 176.093048 0.567 180.080811 2.075 181.088074 0.795 183.066422 0.466 184.074341 0.422 196.075394 0.421 197.011398 0.207 197.083008 0.318 202.109055 0.214 209.069672 0.65 212.107483 0.381 219.043259 3.291 220.118988 0.216 223.072739 0.305 225.088547 2.496 226.096344 0.365 231.04303 0.446 236.022537 0.211 237.088287 0.207 244.038437 21.665001 245.02211 0.841 251.067184 0.977 259.049316 3.0 260.057739 0.447 260.999725 0.214 261.064697 38.685001 263.032928 2.988 269.078033 0.818 270.0177 2.499 273.065063 3.163 275.033081 1.295 277.035736 0.292 285.066101 0.21 287.044128 23.423 287.077179 0.827 288.028137 27.299 289.012085 1.374 289.049286 0.362 299.043976 1.61 303.039551 0.502 304.048157 0.307 305.054504 100.0 305.137085 0.612 306.039734 0.267 313.059509 0.321 314.043457 0.339 317.054565 11.732 329.054291 0.245 329.089325 0.305 329.127167 0.789 330.075043 1.541 331.070129 1.955 347.100861 1.436 356.092072 0.318 359.100708 0.386 373.11676 1.452 374.101349 0.411 391.129303 0.264 END IONS BEGIN IONS TITLE=CCMSLIB00010137544 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137544 SCANS=7820 48.128757 1.443 48.131557 2.502 69.06971 0.21 108.297592 0.21 119.085007 1.596 120.08831 0.63 135.079941 0.38 149.716385 0.261 158.053589 0.272 173.518188 0.255 212.106796 1.746 276.069672 0.195 305.055084 2.379 347.101807 6.935 347.15097 0.22 359.101807 2.804 373.115326 0.194 391.128387 1.553 415.165009 3.36 433.035797 0.635 433.065918 0.49 433.123779 2.0 433.175293 100.0 433.286469 0.443 433.314667 0.598 434.179413 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010137545 PEPMASS=433.175 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=MCE-DRUG NAME=Purvalanol B [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 INCHIAUX=ZKDXRFMOHZVXSG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137545 SCANS=7821 41.038689 0.366 43.457535 0.127 45.033558 2.253 53.002209 0.535 57.069927 0.428 67.054214 0.207 69.069809 9.001 69.073227 0.147 69.074326 0.169 76.260872 0.217 76.266182 0.148 86.096375 0.211 87.080589 0.122 107.085228 0.131 109.050865 0.955 119.085533 0.615 120.088715 0.322 127.012451 0.364 134.046387 0.906 135.08046 0.173 152.056625 0.211 154.0056 0.167 172.016281 0.156 173.529755 0.131 176.093231 0.342 180.081039 0.76 181.088715 0.901 212.107285 1.097 219.04335 0.166 220.119843 0.361 225.088699 0.163 244.038773 1.362 261.065125 9.779 263.033539 0.328 273.06543 0.66 287.00769 0.14 287.044495 4.419 287.077454 0.174 288.028687 2.216 289.012482 0.212 299.042969 0.141 303.112457 0.355 304.048859 0.223 304.972321 0.543 304.990417 0.547 305.054993 100.0 305.138367 0.67 317.054932 10.031 329.089905 0.801 329.128479 0.991 330.075378 0.948 331.070099 1.117 346.092468 0.145 347.101746 14.558 355.105713 0.125 356.097076 0.124 359.101715 4.219 371.172577 0.215 373.117249 4.578 374.101898 0.476 391.127991 3.415 415.164551 1.53 416.149475 0.226 433.174622 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010137546 PEPMASS=294.138 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=MCE-DRUG NAME=MT-DADMe-ImmA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O INCHI=InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 INCHIAUX=NTHMDFGHOCNNOE-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137546 SCANS=7822 40.01825 0.076 41.03867 0.373 42.033913 0.896 43.017933 0.045 43.054321 0.115 44.013149 0.05 44.049545 0.064 44.979435 0.077 45.987251 0.315 50.015156 0.381 51.022987 4.064 52.01823 0.91 53.026127 0.042 53.038647 0.783 54.033882 0.537 55.054276 6.164 56.049526 1.227 57.057335 0.141 58.028763 0.059 58.995029 0.043 60.044426 0.174 61.010666 12.076 61.01305 0.054 64.018227 0.13 65.026009 0.042 65.038589 2.213 66.02124 0.124 66.033836 5.699 66.035889 0.073 67.029091 0.454 67.041649 9.029 67.04377 0.089 67.054207 0.05 68.049461 3.277 69.033485 0.168 69.05732 0.085 70.06514 0.114 71.049141 2.056 72.080811 0.102 75.010345 0.793 76.015594 0.052 76.018173 15.418 76.020706 0.168 77.013428 6.795 77.015732 0.117 78.021339 0.056 78.033829 4.023 78.035858 0.081 79.029083 0.097 79.041641 0.113 80.036926 0.046 80.049477 5.477 80.051613 0.092 81.05732 0.237 82.057503 0.038 82.059937 0.046 82.062241 0.156 82.065094 40.096001 82.067299 0.635 82.070267 0.235 82.073601 0.221 82.076202 0.136 83.060394 0.042 84.044403 0.132 84.080795 0.153 85.010696 0.048 92.036903 0.077 93.044746 5.308 93.047737 0.084 94.028763 0.383 94.039986 0.12 96.044403 0.341 100.075676 0.797 101.013351 0.062 101.041954 0.437 103.029091 9.872 103.032684 0.143 104.024277 0.045 105.032166 0.065 105.044746 1.954 107.047821 0.075 111.055321 0.581 118.040039 0.334 120.050621 0.054 120.055656 11.713 120.057823 0.163 120.060783 0.091 121.039673 2.429 130.031021 0.044 130.03392 0.237 130.040009 35.297001 130.042221 0.596 130.045273 0.324 130.047424 0.101 130.068527 1.648 132.043121 0.442 132.055695 0.085 146.058884 0.056 147.039062 0.245 147.046021 0.037 147.051865 0.061 147.056595 0.175 147.059601 0.578 147.066528 100.0 147.069305 0.951 147.071991 0.797 147.075394 0.307 147.077759 0.643 147.083191 0.06 147.087692 0.292 147.093796 0.308 147.101791 0.138 147.109177 0.075 148.050644 0.56 148.06424 0.039 148.072098 0.203 148.078979 36.223 148.085281 0.307 148.089661 0.558 148.092972 0.091 148.100159 0.268 148.106293 0.238 148.114639 0.109 149.082214 1.006 149.713242 0.07 149.716125 0.118 149.718674 0.07 173.524536 0.145 294.138763 6.027 END IONS BEGIN IONS TITLE=CCMSLIB00010137547 PEPMASS=294.138 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=MCE-DRUG NAME=MT-DADMe-ImmA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O INCHI=InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 INCHIAUX=NTHMDFGHOCNNOE-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137547 SCANS=7823 55.054138 0.7 61.010513 4.123 65.038399 0.412 67.041496 0.874 68.049294 2.549 71.048943 0.732 80.049309 1.537 82.064903 33.806 82.070473 0.566 82.073601 0.533 82.076202 0.328 93.044594 0.443 100.075432 0.496 101.041847 0.314 103.028938 0.239 105.044624 1.269 120.055588 3.519 121.039429 0.196 130.039932 12.373 130.068405 1.242 147.039062 0.589 147.066345 100.0 147.077545 1.548 147.087555 0.703 147.093796 0.743 147.101791 0.332 147.109177 0.181 148.051071 0.374 148.078735 69.530998 148.090012 1.344 148.092972 0.219 148.100159 0.646 148.106293 0.573 148.114639 0.261 149.082062 0.752 173.524536 0.35 294.138763 14.511 END IONS BEGIN IONS TITLE=CCMSLIB00010137548 PEPMASS=294.138 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=MCE-DRUG NAME=MT-DADMe-ImmA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O INCHI=InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 INCHIAUX=NTHMDFGHOCNNOE-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137548 SCANS=7824 55.054138 0.7 61.010517 4.123 65.038399 0.412 67.041496 0.874 68.049309 2.549 71.048943 0.732 80.049309 1.537 82.064926 33.806 82.070473 0.566 82.073601 0.533 82.076202 0.328 93.044594 0.443 100.075432 0.496 101.041847 0.314 103.028938 0.239 105.044624 1.269 120.055588 3.519 121.039429 0.196 130.039932 12.373 130.068634 0.545 147.039093 0.589 147.066483 100.0 147.088135 0.649 147.093887 0.743 147.101791 0.332 147.109177 0.181 148.079056 5.717 148.092972 0.219 149.082382 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010137549 PEPMASS=294.138 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=MCE-DRUG NAME=MT-DADMe-ImmA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O INCHI=InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 INCHIAUX=NTHMDFGHOCNNOE-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137549 SCANS=7825 61.010471 0.614 68.049217 0.728 82.06485 12.347 130.068405 1.467 147.039017 0.471 147.066315 100.0 147.077347 1.828 147.087418 0.83 147.093765 0.834 148.051071 0.442 148.078857 82.137001 148.089417 1.587 148.1008 0.598 148.106445 0.677 148.114639 0.309 149.082108 0.888 173.524338 0.266 294.139069 3.229 END IONS BEGIN IONS TITLE=CCMSLIB00010137550 PEPMASS=294.138 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=MCE-DRUG NAME=MT-DADMe-ImmA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O INCHI=InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 INCHIAUX=NTHMDFGHOCNNOE-ZJUUUORDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137550 SCANS=7826 82.064705 2.395 130.067978 0.464 147.066086 67.285004 147.078094 0.963 147.086914 0.726 147.093689 0.589 148.078568 100.0 148.090881 1.532 148.099655 1.096 148.10614 0.878 149.081558 0.662 173.524658 0.594 294.138702 24.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010137551 PEPMASS=458.165 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=MCE-DRUG NAME=Bentamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137551 SCANS=7827 41.026077 0.172 41.038654 0.269 42.033871 3.003 43.041706 0.232 44.049473 0.495 45.033539 0.391 47.5308 0.207 50.015121 0.275 51.022957 3.796 52.030754 0.216 53.038612 0.599 54.033852 0.551 56.049416 2.675 58.06506 0.471 62.015045 0.252 63.022915 1.566 65.038528 14.622 67.054176 0.167 68.049431 0.619 69.057259 0.166 70.028732 0.42 70.065109 0.419 71.072823 2.488 72.044205 0.932 74.015045 0.237 76.030731 0.31 77.038544 1.388 78.046326 6.647 79.054169 6.563 80.049438 0.345 82.065117 0.241 84.044403 0.202 85.052155 0.174 86.059906 1.702 87.022964 0.226 89.038544 1.424 90.046394 0.4 91.054161 64.146004 91.056938 1.035 92.062004 0.372 93.069733 1.275 94.06501 0.195 95.049095 6.107 98.059975 10.857 99.067711 3.796 100.075645 0.833 102.046379 0.639 103.054153 5.038 104.057831 0.216 104.061913 41.025002 104.065536 0.576 104.069427 0.66 104.074173 0.546 105.044708 0.768 105.069786 21.475 105.073921 0.228 106.06501 0.699 107.072975 0.226 109.010628 0.207 109.064789 0.168 115.054192 5.707 116.049438 0.366 116.061958 1.113 117.057274 5.42 117.069786 11.918 117.071953 0.198 118.064987 3.949 118.077728 0.203 119.072891 1.34 119.085411 5.071 120.080772 0.354 121.064629 0.177 126.046349 0.41 127.054291 0.613 128.061935 1.334 129.044708 0.14 129.069778 1.419 130.065079 4.226 130.077591 0.208 131.072861 3.636 131.085419 0.968 132.080673 5.406 133.088562 0.241 134.060089 0.374 134.096329 0.183 135.067917 0.394 142.065094 0.443 143.072983 2.911 143.08551 0.407 144.08075 14.132 144.09375 0.333 145.064743 1.688 145.088547 1.886 145.101135 0.891 146.096375 7.515 147.104248 0.413 148.075623 0.178 149.096085 0.408 149.707291 0.615 149.709961 0.22 149.713974 0.783 149.716782 0.999 149.721283 0.571 152.062057 0.386 155.06041 0.401 155.085495 0.214 157.088608 0.257 158.096542 0.712 159.104355 0.398 160.112106 2.015 161.083542 0.738 162.09137 0.801 162.127762 0.393 172.112289 0.372 173.016968 0.259 173.096359 0.33 173.521454 0.183 173.523773 0.603 173.526993 0.553 173.531967 0.307 174.091415 0.248 175.09938 0.198 188.107422 0.515 189.114868 1.27 190.082382 0.554 190.091324 0.619 190.114609 0.578 190.122711 100.0 190.130844 0.341 190.132996 0.674 190.138489 0.167 190.163025 0.635 196.021591 0.244 197.016769 0.152 198.024734 0.291 199.032547 0.174 212.028152 0.737 224.027847 0.374 225.036057 0.181 226.043671 0.911 236.08194 0.202 240.02301 0.673 242.038849 0.519 251.03894 0.434 252.022476 1.02 252.046906 1.622 254.038345 0.167 267.033783 0.156 269.049805 0.54 277.079987 0.508 279.033997 0.201 328.090424 0.168 371.095978 14.142 458.16449 3.384 END IONS BEGIN IONS TITLE=CCMSLIB00010137552 PEPMASS=458.165 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=MCE-DRUG NAME=Bentamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137552 SCANS=7828 42.03371 0.539 44.0494 0.32 56.049282 1.482 58.064964 0.334 71.072685 1.65 72.044037 0.633 78.046104 2.522 79.053963 1.196 86.059807 1.345 91.053986 10.495 93.069527 0.63 95.048897 0.572 98.059845 6.689 99.067581 3.203 103.05394 2.756 104.061752 37.394001 104.069427 0.66 104.074173 0.546 105.069664 15.501 106.064827 0.524 115.054016 0.609 116.061623 0.368 117.057289 0.728 117.069664 6.076 118.064888 3.099 119.072815 0.434 119.085297 2.828 128.061615 0.462 129.069656 1.214 130.064972 1.21 131.072739 1.896 131.085312 0.737 132.080566 2.987 134.060104 0.374 143.072937 0.594 144.080688 7.374 144.09375 0.333 145.064499 0.581 145.088486 1.346 145.10112 0.475 146.096329 3.076 149.707291 0.615 149.721283 0.571 158.096802 0.395 160.112122 1.884 161.083572 0.651 162.091293 0.418 173.527466 0.553 173.531967 0.307 188.108047 0.329 189.114594 0.479 190.082382 0.554 190.091324 0.619 190.122696 100.0 190.163025 0.635 212.028625 0.407 226.043747 0.911 240.023376 0.673 242.0392 0.459 251.039185 0.323 252.022217 1.02 252.047318 1.231 269.049805 0.54 277.080139 0.508 371.095978 14.142 458.16449 3.384 END IONS BEGIN IONS TITLE=CCMSLIB00010137553 PEPMASS=458.165 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=MCE-DRUG NAME=Bentamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137553 SCANS=7829 91.055252 0.307 98.059998 1.482 105.069977 1.103 144.080902 0.647 146.096512 0.429 149.707291 0.615 149.721283 0.571 173.531967 0.307 190.082382 0.554 190.091324 0.619 190.122833 100.0 371.09671 6.746 458.16449 3.384 END IONS BEGIN IONS TITLE=CCMSLIB00010137554 PEPMASS=458.165 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=MCE-DRUG NAME=Bentamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137554 SCANS=7830 42.03371 1.442 44.0494 0.857 56.049282 3.963 58.064964 0.892 71.072685 4.412 72.044037 1.692 78.046104 6.744 79.053963 3.198 86.0597 3.596 91.053917 28.066 93.069527 1.686 95.048897 1.53 98.059723 17.888 99.06752 8.566 103.05394 7.371 104.061737 100.0 104.069427 1.765 104.074173 1.46 105.069595 41.452999 106.064827 1.402 115.054016 1.628 116.061623 0.985 117.057289 1.948 117.069633 16.247 118.064888 8.287 119.072815 1.161 119.085251 7.562 128.061615 1.237 129.069656 3.246 130.064972 3.236 131.072739 5.072 131.085312 1.971 132.080566 7.988 134.060104 1.0 143.072937 1.587 144.080627 19.719999 144.09375 0.889 145.064499 1.553 145.088486 3.6 146.096283 8.227 158.096802 1.056 160.11203 5.037 161.083572 1.742 162.090942 1.119 173.527466 1.478 188.108047 0.881 189.114594 1.28 190.122803 25.125 212.028625 1.089 226.043747 2.436 240.023376 1.8 242.0392 1.226 251.039185 0.863 252.022217 2.727 252.047318 3.292 269.050598 1.01 277.080139 1.359 END IONS BEGIN IONS TITLE=CCMSLIB00010137555 PEPMASS=458.165 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=MCE-DRUG NAME=Bentamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137555 SCANS=7831 86.059967 0.967 91.054382 0.893 98.059959 5.441 99.067848 0.833 104.061966 3.347 105.069778 6.031 117.069923 0.793 118.064888 0.429 119.085487 0.668 144.08075 4.904 145.10112 0.507 146.096344 2.833 160.112442 0.55 162.091705 0.367 190.122543 100.0 190.163025 0.677 269.049225 0.577 371.095642 15.093 END IONS BEGIN IONS TITLE=CCMSLIB00010137556 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137556 SCANS=7832 41.038658 0.379 42.033901 0.46 44.049557 0.228 53.038624 0.431 54.033875 0.282 55.054264 0.905 55.527378 0.113 56.049515 0.693 57.013519 0.172 62.784019 0.107 65.038574 1.505 65.784119 0.181 67.041672 0.249 67.054214 25.775999 67.05632 0.287 68.049454 0.781 69.06987 1.722 70.065132 0.151 77.03862 0.113 79.05423 4.907 80.049446 0.818 81.044724 2.712 81.057289 0.389 81.06987 4.112 82.065117 1.7 83.029091 0.503 83.072945 0.208 84.080765 1.471 89.038536 0.224 91.054214 0.494 93.057312 0.261 93.069885 0.25 94.065125 2.675 95.049133 0.671 95.060349 2.267 95.072937 1.437 95.085541 0.718 96.080772 9.99 97.088615 0.25 98.09642 0.66 99.022881 0.361 105.069885 0.253 106.065132 0.961 107.029129 0.118 107.060303 0.27 107.072968 1.663 108.068207 2.844 108.080788 1.041 109.044792 2.373 109.075966 0.12 109.088577 0.452 110.083908 0.119 110.096443 5.274 111.091698 1.018 115.035431 0.153 118.06498 0.123 119.029114 0.228 119.049187 0.249 121.044815 1.068 121.076027 1.211 122.083878 0.144 122.096451 0.713 123.089066 0.134 123.091667 10.557 123.093796 0.166 125.019722 0.206 127.035378 11.948 129.044708 0.431 129.051025 0.377 133.044815 2.578 133.076111 0.182 134.060059 0.109 135.047897 0.145 135.091675 12.528 136.05574 2.488 136.096451 0.109 136.099533 7.461 139.035416 0.574 140.030685 0.705 140.043259 1.157 141.051056 5.459 142.04628 1.223 144.036957 0.117 147.035324 0.258 149.712891 0.284 149.715775 0.778 149.718338 0.575 149.721527 0.103 149.724121 0.129 149.727997 0.136 149.735382 0.1 151.035431 1.144 153.038467 0.975 153.051041 5.381 154.046295 2.794 155.054077 0.117 156.054413 0.104 156.06192 20.788 156.065842 0.113 157.0448 0.175 159.060959 0.134 164.043274 0.868 165.051224 0.721 165.069977 0.409 166.046387 0.79 168.062088 2.527 169.057495 0.122 170.077728 0.205 171.073013 0.151 173.516602 0.332 173.521744 0.459 173.525085 0.53 177.051208 3.33 179.054276 0.273 179.066849 1.985 180.062103 0.483 181.069901 0.488 181.082184 0.137 183.060516 0.149 183.072998 0.34 185.076309 0.189 190.058838 0.238 191.066772 0.227 192.061981 0.812 193.069946 0.158 193.082504 0.24 194.077774 0.757 195.073044 0.12 197.076248 0.284 202.05896 0.164 202.103088 0.194 203.066925 0.159 205.08255 0.908 206.077866 1.401 207.08577 0.14 208.093567 0.229 214.102905 0.448 215.067139 0.124 217.082657 0.315 218.078186 0.125 219.073181 0.111 220.081024 0.182 220.093491 0.398 221.088715 0.19 222.092926 0.121 222.096497 0.242 222.109131 37.075001 222.12204 0.31 223.117111 0.136 230.077393 0.107 232.093506 0.286 234.103943 0.265 234.109177 19.726 235.104385 0.305 235.117172 0.546 246.109146 0.308 247.104507 0.179 248.112244 0.5 250.127594 0.148 251.115616 0.151 251.120132 0.454 251.123581 0.421 251.12973 0.504 251.13562 62.191002 251.151016 0.34 252.112976 0.334 252.13884 0.165 261.120148 0.2 263.114075 0.22 263.119141 0.508 263.122559 0.68 263.129089 0.374 263.13559 82.301003 263.152222 0.468 264.139099 0.243 279.130798 2.762 307.04248 0.564 307.125519 100.0 307.189453 0.527 307.208771 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010137557 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137557 SCANS=7833 67.054214 1.542 79.054276 0.76 81.044693 0.374 81.069885 0.738 82.065147 0.498 84.080688 0.986 94.06501 0.498 95.085602 0.451 96.080757 5.266 98.096436 0.509 106.065102 0.409 107.072968 0.571 108.068253 0.294 108.080894 0.317 110.096436 3.314 111.091713 0.747 122.096642 0.457 123.091675 6.382 127.035522 1.001 135.091827 1.666 136.099518 3.724 141.051193 0.523 142.046036 0.387 153.05098 1.14 154.04631 0.913 156.061981 2.694 168.062119 1.618 173.516602 0.332 173.520523 0.427 177.051529 0.352 179.067215 0.257 205.082626 0.406 206.078079 0.449 214.102875 0.448 222.109238 18.834 234.109192 13.013 235.117661 0.306 251.135651 38.02 252.112976 0.334 263.135681 32.223 279.131042 0.298 307.04248 0.564 307.125488 100.0 307.189453 0.527 307.208771 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010137558 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137558 SCANS=7834 67.054214 4.055 79.054276 1.998 81.044693 0.983 81.069885 1.941 82.065147 1.311 84.080688 2.594 94.06501 1.311 95.085602 1.187 96.080757 13.851 98.096436 1.338 106.065102 1.075 107.072968 1.502 108.068253 0.773 108.080894 0.833 110.096436 8.715 111.091713 1.966 122.096642 1.203 123.091675 16.785999 127.035522 2.632 135.091827 4.381 136.099518 9.795 141.051193 1.377 142.046036 1.018 153.05098 2.999 154.04631 2.402 156.061981 7.086 168.062119 4.255 173.516602 0.873 177.051529 0.927 179.067215 0.676 205.082626 1.067 206.078079 1.182 214.102875 1.178 222.109238 49.535999 234.109192 34.227001 235.117661 0.804 251.13559 100.0 252.112976 0.879 263.13559 84.751999 279.131042 0.784 END IONS BEGIN IONS TITLE=CCMSLIB00010137559 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137559 SCANS=7835 173.520721 0.427 251.13562 2.534 263.135284 9.049 307.04129 0.564 307.125153 100.0 307.189453 0.527 307.208771 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010137560 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137560 SCANS=7836 173.520309 0.754 251.136093 11.564 263.136139 32.092999 307.044281 0.763 307.12619 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137561 PEPMASS=220.097 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=MCE-DRUG NAME=aniracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)N2CCCC2=O)cc1 INCHI=InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 INCHIAUX=ZXNRTKGTQJPIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137561 SCANS=7837 50.015228 0.307 51.023022 14.708 53.038643 2.313 54.010113 0.222 54.046494 3.054 55.017925 0.26 56.942333 0.188 61.010513 0.452 62.015148 0.795 63.022984 11.806 64.030823 12.178 65.038628 0.134 67.054283 0.206 77.038628 27.790001 77.040649 0.453 79.021103 0.301 79.05426 3.966 81.033577 1.192 92.025734 30.924 92.028412 0.398 92.036957 1.263 95.049194 36.132 95.052208 0.47 105.044785 4.841 107.049225 1.436 118.065269 0.168 125.059807 9.517 125.070496 0.25 134.956268 0.223 135.038071 0.554 135.044174 100.0 135.050232 0.741 135.055344 5.321 135.068161 0.432 150.951187 0.34 173.527344 0.265 178.946762 0.508 192.962585 0.902 193.969955 0.3 220.097809 0.968 END IONS BEGIN IONS TITLE=CCMSLIB00010137562 PEPMASS=220.097 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=MCE-DRUG NAME=aniracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)N2CCCC2=O)cc1 INCHI=InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 INCHIAUX=ZXNRTKGTQJPIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137562 SCANS=7838 51.022865 0.667 53.03854 1.603 61.010513 0.986 77.038452 4.187 79.021011 0.656 79.054153 3.252 92.025604 10.018 95.049034 27.021999 105.044647 5.019 107.049156 1.1 125.059753 11.357 125.070496 0.545 135.044113 100.0 135.05545 5.079 135.068161 0.942 150.951187 0.741 173.527344 0.577 178.946762 1.107 192.962585 1.966 193.969955 0.654 220.097809 2.109 END IONS BEGIN IONS TITLE=CCMSLIB00010137563 PEPMASS=220.097 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=MCE-DRUG NAME=aniracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)N2CCCC2=O)cc1 INCHI=InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 INCHIAUX=ZXNRTKGTQJPIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137563 SCANS=7839 135.044098 100.0 135.06813 0.786 150.951187 0.815 173.527344 0.634 192.96257 2.162 END IONS BEGIN IONS TITLE=CCMSLIB00010137564 PEPMASS=220.097 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=MCE-DRUG NAME=aniracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)N2CCCC2=O)cc1 INCHI=InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 INCHIAUX=ZXNRTKGTQJPIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137564 SCANS=7840 51.022865 2.036 53.03854 4.889 61.010513 3.008 77.038452 12.767 79.021011 2.002 79.054153 9.918 92.025604 30.549999 95.049034 82.406998 105.044647 15.305 107.049156 3.355 125.059753 34.634998 125.070496 1.661 135.044144 100.0 135.05545 15.488 END IONS BEGIN IONS TITLE=CCMSLIB00010137565 PEPMASS=220.097 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=MCE-DRUG NAME=aniracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)N2CCCC2=O)cc1 INCHI=InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 INCHIAUX=ZXNRTKGTQJPIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137565 SCANS=7841 135.044113 100.0 135.068176 0.942 178.946762 1.107 192.962631 0.909 193.969955 0.654 220.097809 2.109 END IONS BEGIN IONS TITLE=CCMSLIB00010137566 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137566 SCANS=7842 58.065044 14.987 58.068336 0.38 61.010651 0.212 79.021019 0.366 86.089592 0.267 86.096237 100.0 86.102295 1.589 86.105637 1.73 86.108414 0.901 86.112038 0.423 86.115601 0.216 149.717316 0.173 152.952011 0.194 173.523438 0.191 173.525696 0.227 174.977097 0.228 235.153152 0.164 235.181122 12.934 END IONS BEGIN IONS TITLE=CCMSLIB00010137567 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137567 SCANS=7843 58.065048 21.761 58.068336 0.552 61.010567 0.307 79.021072 0.303 86.089607 0.35 86.096291 100.0 86.102081 1.516 86.105698 1.496 86.108376 0.91 86.112175 0.381 173.525696 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010137568 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137568 SCANS=7844 58.065041 1.735 61.010754 0.168 79.021103 0.301 86.089577 0.267 86.096275 100.0 86.102211 1.589 86.105637 1.484 86.10849 0.901 86.112053 0.423 86.115486 0.216 174.977814 0.216 235.18129 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010137569 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137569 SCANS=7845 58.064915 0.573 79.02092 0.437 86.096138 100.0 86.102531 1.813 86.105598 2.064 86.10836 0.971 86.111923 0.443 86.115761 0.174 149.717316 0.207 152.952011 0.231 173.523438 0.228 174.976425 0.272 235.153152 0.196 235.181107 15.428 END IONS BEGIN IONS TITLE=CCMSLIB00010137570 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137570 SCANS=7846 58.065033 21.761 58.068336 0.552 58.070179 0.414 61.010536 0.307 79.021004 0.303 86.089539 0.35 86.096268 100.0 86.102112 1.516 86.10569 1.496 86.10836 0.91 86.112144 0.381 173.525696 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010137571 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137571 SCANS=7847 58.065029 1.735 61.010754 0.168 79.021126 0.301 86.096268 100.0 86.102303 1.589 86.105621 1.484 86.108444 0.901 86.112099 0.423 86.115486 0.216 174.977631 0.216 235.18129 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010137572 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010137572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137572 SCANS=7848 58.064899 0.573 79.020988 0.437 86.096146 100.0 86.102547 1.813 86.105598 2.064 86.108376 0.971 86.111916 0.443 86.115761 0.174 149.717316 0.207 152.952011 0.231 173.523438 0.228 174.976532 0.269 235.181122 15.428 END IONS BEGIN IONS TITLE=CCMSLIB00010137573 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137573 SCANS=7849 42.033764 2.983 51.022984 0.159 55.054066 2.367 56.049316 1.252 63.022976 0.611 65.038605 0.754 72.983971 0.335 77.038567 0.408 84.080643 100.0 84.086143 2.857 84.089615 1.943 84.0924 0.914 84.095741 0.468 89.038605 1.075 90.046432 0.565 91.054245 0.715 92.049522 0.673 95.049149 1.021 98.999641 0.543 102.046402 0.146 104.049538 0.262 115.041664 0.15 116.0495 2.156 119.06044 0.147 125.015251 7.861 128.04953 0.207 129.057373 0.134 131.060471 1.278 134.060181 0.189 137.015396 0.149 146.060074 0.368 149.708069 0.3 149.713211 0.407 149.715729 0.702 149.719147 0.421 149.721283 0.137 149.723633 0.278 149.726578 0.244 149.732422 0.138 150.010651 0.307 164.062286 0.173 165.070053 0.417 173.521683 0.323 173.523682 0.422 173.531036 0.29 190.065338 1.294 191.073151 0.328 192.081024 0.228 196.088776 0.453 205.076355 0.196 215.060699 0.153 216.068619 0.338 217.076431 1.918 218.084244 11.815 219.079575 0.154 219.092072 27.639 220.09993 10.934 240.045425 0.179 252.044983 0.288 253.05307 6.244 254.061005 0.369 255.068832 18.790001 326.142365 25.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010137574 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137574 SCANS=7850 42.033764 2.983 55.054066 2.367 56.049316 1.252 84.080643 100.0 84.086143 2.857 84.089615 1.943 84.0924 0.914 84.095741 0.468 125.015129 7.861 131.060394 0.594 173.521896 0.323 173.531036 0.29 196.088776 0.453 219.0923 9.156 220.100098 6.693 253.053207 1.808 255.069077 13.227 326.142365 25.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010137575 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137575 SCANS=7851 42.033745 2.983 55.05405 2.367 56.049316 1.252 84.080521 100.0 84.086296 2.857 84.089478 1.943 84.09227 0.914 84.095634 0.468 125.015106 7.861 131.060364 0.594 219.092239 9.156 220.100067 2.081 253.053207 1.808 255.06897 1.529 END IONS BEGIN IONS TITLE=CCMSLIB00010137576 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137576 SCANS=7852 42.033886 0.405 55.054195 0.305 84.080658 100.0 84.086166 1.905 84.089783 1.627 84.092323 0.916 84.095886 0.385 125.015221 1.795 131.06044 0.574 173.521896 0.337 196.088913 0.378 219.09285 1.154 220.100128 6.997 255.06926 13.827 326.143036 2.816 END IONS BEGIN IONS TITLE=CCMSLIB00010137577 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137577 SCANS=7853 84.080811 100.0 84.085594 1.353 84.092773 0.759 173.531036 0.464 196.088669 0.724 220.100006 3.664 255.068909 20.815001 326.142303 40.993 END IONS BEGIN IONS TITLE=CCMSLIB00010137578 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137578 SCANS=7854 42.033726 2.983 55.054024 2.367 56.04929 1.252 84.08049 100.0 84.086327 2.857 84.089386 1.943 84.09227 0.914 84.095634 0.468 125.01506 7.861 131.060364 0.594 219.092194 9.156 220.099976 2.081 253.053162 1.808 255.06897 1.529 END IONS BEGIN IONS TITLE=CCMSLIB00010137579 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137579 SCANS=7855 42.033886 0.405 55.054195 0.305 84.080658 100.0 84.086174 1.905 84.089783 1.627 84.092323 0.916 84.095886 0.385 125.015221 1.795 131.06044 0.574 196.088913 0.378 219.09285 1.154 220.100159 6.997 255.069244 13.827 326.142975 2.816 END IONS BEGIN IONS TITLE=CCMSLIB00010137580 PEPMASS=326.142 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=MCE-DRUG NAME=Clemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 INCHIAUX=CJXAEXPPLWQRFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137580 SCANS=7856 84.080841 100.0 84.085594 1.353 84.092773 0.759 196.088669 0.724 220.100006 3.664 255.068863 20.815001 326.142212 40.993 END IONS BEGIN IONS TITLE=CCMSLIB00010137581 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137581 SCANS=7857 43.01786 9.836 55.017776 22.764 59.049034 28.025 67.054047 11.753 79.054184 13.639 81.069801 17.028999 91.054146 23.103001 93.069778 34.498001 95.049004 17.473 95.085388 17.686001 105.069778 44.82 107.085518 13.709 109.064491 13.352 117.070206 8.963 119.085487 13.832 121.064713 76.814003 131.085587 13.999 133.064896 18.541 135.080276 16.990999 143.085587 28.691 145.064896 27.379 145.101303 9.972 147.080521 100.0 149.703339 5.31 149.707581 7.239 149.710129 9.014 149.713242 4.953 149.716064 32.763 149.718079 10.996 149.722198 8.564 149.725143 7.877 151.075592 12.285 155.085831 14.18 158.072479 13.77 159.080643 65.482002 161.09613 23.035 171.080704 71.529999 173.096481 32.109001 173.517334 10.136 173.523438 15.788 173.525635 12.403 173.527634 13.554 173.530899 10.935 181.101364 8.902 183.080765 12.683 185.096283 19.423 187.075699 22.046 192.094269 9.655 193.102188 8.294 195.080978 14.49 196.089188 10.492 197.09668 17.138 198.104538 8.208 205.100998 11.602 207.11702 11.718 208.088562 12.031 209.096573 28.943001 210.104462 16.15 211.112244 14.804 213.127991 51.541 221.095917 13.228 222.104233 11.714 223.112396 26.521999 225.128174 38.742001 235.112671 17.035999 237.12822 16.903 239.143875 10.671 241.123367 12.214 245.097412 10.002 246.10434 8.621 248.119232 9.819 251.144226 11.573 253.122696 13.363 253.159668 13.162 263.143311 23.736 265.158691 8.317 275.143646 22.487 279.139374 18.281 281.154938 17.902 293.154602 36.735001 297.149994 9.587 303.138641 11.563 311.165649 38.134998 321.149384 39.098 339.159882 54.073002 357.170868 27.941 397.20282 32.416 415.213409 23.070999 END IONS BEGIN IONS TITLE=CCMSLIB00010137582 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137582 SCANS=7858 43.01786 9.836 55.017776 22.764 59.049034 28.025 67.054047 11.753 79.054184 13.639 81.069801 17.028999 91.05407 23.103001 93.069778 34.498001 95.049004 17.473 95.085388 17.686001 105.069778 44.82 107.085518 13.709 109.064491 13.352 117.070206 8.963 119.085487 13.832 121.064697 76.814003 131.085587 13.999 133.064896 18.541 135.080276 16.990999 143.085587 28.691 145.064896 27.379 145.101303 9.972 147.080521 100.0 151.075592 12.285 155.085831 14.18 158.072479 13.77 159.080643 65.482002 161.09613 23.035 171.080734 71.529999 173.096481 32.109001 173.517334 10.136 173.528351 13.554 173.530899 10.935 181.101364 8.902 183.080765 12.683 185.096283 19.423 187.075699 22.046 192.094269 9.655 193.102188 8.294 195.080978 14.49 196.089188 10.492 197.09668 17.138 198.104538 8.208 205.100998 11.602 207.11702 11.718 208.088516 12.031 209.096573 28.943001 210.104462 16.15 211.112244 14.804 213.128036 51.541 221.095917 13.228 222.104233 11.714 223.112427 26.521999 225.128174 38.742001 235.112793 17.035999 237.12822 16.903 239.143875 10.671 241.123367 12.214 245.097412 10.002 246.10434 8.621 248.119232 9.819 251.144226 11.573 253.122696 13.363 253.159668 13.162 263.143311 23.736 265.158752 8.317 275.143707 22.487 279.139618 18.281 281.154938 17.902 293.154602 36.735001 297.149994 9.587 303.138641 11.563 311.165649 38.134998 321.149658 39.098 339.160217 54.073002 357.170868 27.941 397.202972 32.416 415.213409 23.070999 END IONS BEGIN IONS TITLE=CCMSLIB00010137583 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137583 SCANS=7859 43.01786 9.836 55.017776 22.764 59.049019 28.025 67.054047 11.753 79.054184 13.639 81.069801 17.028999 91.05407 23.103001 93.069778 34.498001 95.049004 17.473 95.085388 17.686001 105.069778 44.82 107.085518 13.709 109.064491 13.352 117.070206 8.963 119.085487 13.832 121.064705 76.814003 131.085587 13.999 133.064896 18.541 135.080276 16.990999 143.085587 28.691 145.064896 27.379 145.101303 9.972 147.08049 100.0 155.085831 14.18 158.072479 13.77 159.080612 65.482002 161.09613 23.035 171.080719 71.529999 173.09639 32.109001 173.517334 10.136 173.528442 11.515 181.101364 8.902 183.080765 12.683 185.096481 19.423 187.075378 13.836 192.094269 9.655 193.102188 8.294 195.080978 14.49 196.089188 10.492 197.09668 17.138 198.104538 8.208 205.100998 11.602 207.11702 11.718 208.088516 12.031 209.096573 28.943001 210.104462 16.15 211.112396 14.804 213.128052 47.203999 221.095917 13.228 222.104233 11.714 223.112274 26.521999 225.128036 27.177999 235.112396 17.035999 237.12793 12.573 245.097412 10.002 246.10434 8.621 248.119232 9.819 END IONS BEGIN IONS TITLE=CCMSLIB00010137584 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137584 SCANS=7860 147.080719 47.522999 161.095825 16.372999 173.530899 20.223 185.096176 18.778999 187.075912 34.352001 213.128036 59.035999 223.112274 38.312 225.128311 57.428001 237.128677 19.143999 251.144562 18.08 253.159668 16.611 263.143433 28.034 265.158752 15.38 275.143524 31.672001 279.139343 26.422001 281.154968 19.097 293.154663 59.313 297.149811 17.73 303.138245 21.385 311.165741 70.526001 321.149933 64.106003 339.160065 100.0 357.170746 51.672001 397.202698 59.949001 415.213409 42.666 END IONS BEGIN IONS TITLE=CCMSLIB00010137585 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137585 SCANS=7861 59.049065 26.561001 121.064644 20.056999 147.080475 87.761002 151.075592 23.834999 159.080856 21.134001 161.096313 30.813999 171.080872 27.374001 173.096786 19.038 173.528275 26.299 185.096039 22.756001 187.075714 42.773998 211.112091 27.361 213.128006 100.0 223.112701 46.258999 225.128174 75.167999 235.113434 20.726 237.128143 32.794998 239.143875 20.704 241.123367 23.698999 251.143951 22.454 253.122696 25.927999 253.159668 25.535999 263.14325 46.054001 275.143829 43.629002 279.139801 35.470001 281.154938 34.734001 293.154572 71.273003 297.150177 18.253 303.139069 21.893 311.165558 69.037003 321.149414 75.858002 339.1604 79.405998 357.171082 26.285 397.203339 48.272999 END IONS BEGIN IONS TITLE=CCMSLIB00010137586 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137586 SCANS=7862 43.01778 9.836 55.017788 22.764 59.049038 28.025 67.054047 11.753 79.054184 13.639 81.069748 17.028999 91.054131 23.103001 93.069809 34.498001 95.048973 17.473 95.08532 17.686001 105.069809 44.82 107.085518 13.709 109.064491 13.352 117.070206 8.963 119.085487 13.832 121.064705 76.814003 131.085617 13.999 133.064896 18.541 135.080338 16.990999 143.085587 28.691 145.064926 27.379 145.101303 9.972 147.080475 100.0 155.085831 14.18 158.072479 13.77 159.080673 65.482002 161.096222 23.035 171.080734 71.529999 173.096466 32.109001 173.517334 10.136 181.101364 8.902 183.080765 12.683 185.096527 19.423 187.075378 13.836 192.094269 9.655 193.102188 8.294 195.080978 14.49 196.089188 10.492 197.09668 17.138 198.104538 8.208 205.100998 11.602 207.11702 11.718 208.088516 12.031 209.096542 28.943001 210.104523 16.15 211.112396 14.804 213.128006 47.203999 221.095917 13.228 222.104233 11.714 223.112213 26.521999 225.128143 27.177999 235.112396 17.035999 237.127975 12.573 245.097412 10.002 246.10434 8.621 248.119232 9.819 END IONS BEGIN IONS TITLE=CCMSLIB00010137587 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137587 SCANS=7863 147.080643 47.522999 161.095825 16.372999 185.096176 18.778999 187.07605 34.352001 213.128021 59.035999 223.112442 38.312 225.128387 57.428001 237.128677 19.143999 251.144562 18.08 253.159668 16.611 263.143433 28.034 265.158752 15.38 275.143524 31.672001 279.139557 26.422001 281.154968 19.097 293.154755 59.313 297.149811 17.73 303.138245 21.385 311.16571 70.526001 321.149933 64.106003 339.160187 100.0 357.171326 51.672001 397.203003 59.949001 415.214264 42.666 END IONS BEGIN IONS TITLE=CCMSLIB00010137588 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=MCE-DRUG NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 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=3 SPECTRUMID=CCMSLIB00010137588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137588 SCANS=7864 59.049065 26.561001 121.064644 20.056999 147.08049 87.761002 151.075592 23.834999 159.080856 21.134001 161.096313 30.813999 171.080536 27.374001 173.096786 19.038 173.528397 22.34 185.096039 22.756001 187.075775 42.773998 211.112091 27.361 213.128082 100.0 223.112991 46.258999 225.128235 75.167999 235.113434 20.726 237.128143 32.794998 239.143875 20.704 241.123367 23.698999 251.143951 22.454 253.122696 25.927999 253.159668 25.535999 263.143524 46.054001 275.144287 43.629002 279.139801 35.470001 281.155304 34.734001 293.154694 71.273003 297.150177 18.253 303.139069 21.893 311.165588 69.037003 321.149628 75.858002 339.160431 79.405998 357.171082 26.285 397.203339 48.272999 END IONS BEGIN IONS TITLE=CCMSLIB00010137589 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137589 SCANS=7865 41.038677 3.291 43.017918 1.94 43.578751 0.424 53.038651 0.997 55.054234 5.554 57.033485 1.278 57.069847 4.146 65.038574 4.562 67.054131 12.052 68.049339 0.594 69.033348 100.0 69.035667 0.36 69.037697 1.726 69.039948 2.119 69.042145 0.935 69.044495 0.429 80.049484 2.842 85.064644 0.611 86.096367 1.674 91.054199 1.133 92.049438 10.3 95.049095 1.374 103.054123 0.361 108.036018 0.383 108.044357 14.096 108.046684 0.169 110.060005 2.54 113.059479 42.894001 113.067719 0.865 113.073471 0.673 113.107269 1.037 120.055847 0.444 120.080856 3.725 127.123199 0.728 128.062088 0.542 129.069962 3.115 131.08548 0.53 134.096725 0.388 144.080994 0.705 146.096619 1.332 149.713943 0.583 149.715836 1.397 149.718414 0.211 156.011505 20.476 158.096024 0.602 164.107056 1.787 173.518631 0.662 173.522552 0.789 173.52507 0.814 173.531677 0.401 189.1026 0.377 200.143341 0.653 202.159515 1.249 218.15274 0.409 241.072449 0.365 241.100723 9.933 245.165024 2.181 392.200806 21.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010137590 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137590 SCANS=7866 43.017818 0.41 43.578751 0.424 55.054123 3.429 57.033337 0.64 57.069744 4.146 65.038406 2.397 67.054054 12.052 68.049339 0.594 69.033287 100.0 69.037697 1.726 69.039948 2.119 69.042145 0.935 69.044495 0.429 85.064545 0.611 86.096283 1.674 91.054131 1.133 92.04937 10.3 95.049072 1.374 103.054123 0.361 108.036018 0.383 108.044312 14.096 110.059982 2.54 113.059471 42.894001 113.067719 0.865 113.073471 0.673 113.107269 1.037 120.055847 0.444 120.080856 3.725 127.123199 0.728 129.069946 3.115 131.085159 0.424 134.096725 0.388 144.080994 0.705 146.096634 1.332 156.01152 20.476 158.096024 0.602 164.107056 1.787 173.518631 0.662 173.522095 0.751 173.523788 0.745 173.531677 0.401 200.143341 0.653 202.159576 1.249 218.15274 0.409 241.072449 0.365 241.100723 9.933 245.165009 2.181 392.200806 21.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010137591 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137591 SCANS=7867 43.017818 0.41 55.054123 3.429 57.033337 0.64 57.069744 4.146 65.038406 2.397 67.054054 12.052 68.049339 0.594 69.033302 100.0 69.037903 1.726 69.040077 2.119 69.04213 0.935 69.044495 0.429 85.064545 0.611 86.096283 1.674 91.054131 1.133 92.04937 10.3 95.049057 1.374 103.054123 0.361 108.036018 0.383 108.044312 14.096 110.059982 2.54 113.0597 2.328 113.1073 0.491 120.055847 0.444 120.080872 3.725 127.123199 0.728 129.069946 3.115 131.085159 0.424 134.096725 0.388 144.080994 0.705 146.096603 1.332 156.011581 20.476 158.096024 0.602 173.523788 0.745 173.531677 0.401 200.143051 0.366 202.159683 1.249 END IONS BEGIN IONS TITLE=CCMSLIB00010137592 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137592 SCANS=7868 43.578751 0.835 67.053917 2.929 69.033157 100.0 69.037704 3.067 69.039833 2.335 69.04213 1.139 95.049149 0.927 113.059341 81.896004 113.068153 1.704 113.073471 1.326 156.011093 3.281 164.10675 1.261 173.518631 1.305 173.521484 1.48 241.100464 6.382 245.164902 3.15 392.200775 42.394001 END IONS BEGIN IONS TITLE=CCMSLIB00010137593 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137593 SCANS=7869 67.054123 3.24 69.033348 100.0 69.037392 1.689 69.039772 1.049 69.042183 0.869 95.049042 0.918 113.059593 59.143002 113.067024 0.737 113.107254 1.43 120.080788 1.266 146.096741 0.781 156.011414 9.795 164.107178 2.464 173.519882 0.831 173.522751 0.981 200.143494 0.9 202.159424 1.225 218.15274 0.564 241.072449 0.504 241.1008 13.696 245.165085 3.008 392.200867 20.733 END IONS BEGIN IONS TITLE=CCMSLIB00010137594 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137594 SCANS=7870 43.017818 0.41 55.054119 3.429 57.033337 0.64 57.069752 4.146 65.038391 2.397 67.054062 12.052 68.049339 0.594 69.033302 100.0 69.037888 1.726 69.0401 2.119 69.04213 0.935 69.044495 0.429 85.06459 0.611 86.096313 1.674 91.054092 1.133 92.04937 10.3 95.049026 1.374 103.054207 0.361 108.036018 0.383 108.044312 14.096 110.06002 2.54 113.059677 2.328 113.1073 0.491 120.055847 0.444 120.080856 3.725 127.123199 0.728 129.069962 3.115 131.085159 0.424 134.096725 0.388 144.080994 0.705 146.096695 1.332 156.011581 20.476 158.096024 0.602 173.531677 0.401 200.143051 0.366 202.159821 1.249 END IONS BEGIN IONS TITLE=CCMSLIB00010137595 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137595 SCANS=7871 43.578751 0.835 67.053871 2.929 69.03315 100.0 69.037682 3.067 69.039825 2.335 69.04213 1.139 95.049149 0.927 113.059326 81.896004 113.068153 1.704 113.073471 1.326 156.010986 3.281 164.106918 1.261 173.518631 1.305 241.100479 6.382 245.164734 3.15 392.200714 42.394001 END IONS BEGIN IONS TITLE=CCMSLIB00010137596 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137596 SCANS=7872 67.054199 3.24 69.033447 100.0 69.037216 1.689 69.042183 0.869 95.049042 0.918 113.059723 59.143002 113.067024 0.737 113.107307 1.43 120.080788 1.266 146.096741 0.781 156.011581 9.795 164.107315 2.464 173.522751 0.981 200.143494 0.9 202.159424 1.225 218.15274 0.564 241.072449 0.504 241.100967 13.696 245.165421 3.008 392.200989 20.733 END IONS BEGIN IONS TITLE=CCMSLIB00010137597 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137597 SCANS=7873 41.038666 6.345 42.033928 4.506 44.049568 0.805 54.03389 2.705 55.054287 2.365 56.01313 2.731 56.049545 4.375 57.057377 2.033 65.038589 2.397 67.041679 2.173 67.054161 14.522 68.049507 5.383 69.057312 2.196 69.069901 1.828 70.065147 1.476 79.054268 1.055 80.049484 1.423 81.069916 0.924 82.028755 3.226 82.065086 3.463 83.072968 1.229 84.080688 14.783 86.096245 5.899 94.065178 6.438 96.080826 30.811001 98.096397 9.207 99.055267 0.691 109.088737 0.665 110.059998 15.106 110.096512 3.251 111.104301 14.286 112.075577 1.871 122.096512 0.841 124.112129 100.0 124.114265 0.939 124.117378 0.781 149.715179 2.173 150.127884 1.757 167.118149 70.845001 173.515701 1.738 173.524094 3.15 173.526581 1.36 173.530106 2.127 173.534073 1.361 195.14949 15.963 204.081085 0.754 274.110962 1.577 316.122894 1.867 331.145782 2.299 587.28772 4.448 END IONS BEGIN IONS TITLE=CCMSLIB00010137598 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137598 SCANS=7874 67.054039 23.583 82.064903 5.573 84.08062 36.404999 86.096245 14.528 98.096252 12.067 110.059944 37.201 112.075485 4.608 124.112053 100.0 167.118225 70.847 173.515701 4.279 173.524445 7.221 173.530106 5.239 173.534073 3.352 195.149658 25.517 274.110962 3.884 316.122894 4.599 331.145782 5.661 587.28772 10.955 END IONS BEGIN IONS TITLE=CCMSLIB00010137599 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137599 SCANS=7875 67.054031 40.657001 82.064941 9.608 84.080643 55.838001 86.096245 24.59 98.096298 11.536 110.059944 31.882 124.112068 95.477997 167.118271 100.0 173.524445 12.45 274.110962 6.697 316.122894 7.928 331.145599 9.697 END IONS BEGIN IONS TITLE=CCMSLIB00010137600 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137600 SCANS=7876 173.515701 39.063999 173.534073 30.596001 195.149582 52.32 587.28772 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137601 PEPMASS=587.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=irinotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2 INCHI=InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 INCHIAUX=UWKQSNNFCGGAFS-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137601 SCANS=7877 67.054054 16.737 82.06485 4.32 84.080597 36.404999 86.096237 14.528 98.096222 12.067 110.059944 37.201 112.075485 4.608 124.112045 100.0 167.118195 70.847 173.530106 5.239 195.149673 25.517 331.145935 5.661 END IONS BEGIN IONS TITLE=CCMSLIB00010137602 PEPMASS=256.097 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=MCE-DRUG NAME=pranoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2 INCHI=InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) INCHIAUX=TVQZAMVBTVNYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137602 SCANS=7878 41.768303 0.045 51.022968 0.16 52.522297 0.135 53.038616 0.056 54.033932 0.046 55.01786 0.115 63.022915 0.135 64.02166 0.165 64.02594 0.235 65.038574 0.113 75.022881 0.04 77.038551 0.099 78.033798 0.647 79.021095 0.102 80.049431 0.127 82.02874 0.046 86.014954 0.044 87.02285 0.196 89.038483 0.122 90.046349 0.051 91.054199 0.474 92.049454 0.052 95.049072 0.399 96.04435 1.095 98.015137 0.069 102.046295 0.094 103.054146 0.116 104.049469 0.095 105.044624 0.069 108.044327 0.277 110.01506 0.049 111.022911 0.087 113.038467 0.139 114.046333 0.11 115.054169 1.394 116.049362 0.089 116.062111 0.098 117.057251 3.409 117.069786 0.146 119.049072 0.063 120.044212 0.071 125.038322 0.056 126.04631 0.297 127.054123 0.496 128.049423 0.15 128.061981 0.527 129.044601 0.086 129.057251 0.099 129.069824 0.32 130.065079 0.309 131.049072 0.043 132.056961 0.088 134.060013 0.106 137.038513 0.164 138.04628 0.098 139.054153 4.736 139.056763 0.09 140.04628 0.04 140.049408 0.929 140.061966 1.378 140.065231 0.046 141.057251 0.15 141.069794 0.871 142.065079 0.24 143.072922 0.127 144.044312 0.098 145.064713 0.796 146.060074 0.054 149.71315 0.115 149.715897 0.193 149.718719 0.139 150.046326 0.253 151.054092 0.07 152.049408 0.093 152.061966 1.881 153.057175 0.281 153.069809 0.804 154.065002 4.112 154.077682 0.395 155.048981 0.084 155.060242 0.397 155.072845 0.637 155.085449 0.456 156.044296 0.053 156.080551 0.164 161.038498 0.279 162.046356 0.322 163.054153 1.772 164.049408 0.49 164.061981 0.443 165.057312 0.177 165.069901 2.206 166.065125 3.739 166.077972 0.043 167.064606 0.085 167.072937 12.876 167.077194 0.049 167.081268 0.108 167.084061 0.048 168.057022 0.083 168.08078 2.857 169.052231 0.168 169.064789 0.826 169.08876 0.174 170.060028 0.074 173.521515 0.084 173.522629 0.083 173.524231 0.1 176.049698 0.059 177.057343 0.296 178.065155 0.525 179.06041 0.153 179.072983 0.215 180.080811 4.352 181.052094 0.044 181.064804 0.078 181.088638 1.839 182.060089 2.692 182.064941 0.044 182.096466 4.376 183.058289 0.062 183.062866 0.041 183.067902 8.057 183.080338 0.062 184.07576 0.247 188.049454 0.252 189.057251 0.238 190.05986 0.041 190.065079 1.654 191.072906 3.53 192.080719 1.595 193.052185 0.056 193.088669 1.162 194.060104 0.17 194.096451 0.113 195.067886 0.592 196.075668 2.064 197.083481 6.678 207.067917 0.075 208.064194 0.044 208.075821 5.526 209.083649 6.287 210.030807 0.124 210.044128 0.422 210.054077 0.242 210.066071 0.075 210.069458 0.041 210.072891 0.047 210.076157 0.155 210.079544 0.372 210.082123 0.362 210.085388 0.053 210.091385 60.091 210.100815 0.299 210.103149 0.43 210.106705 0.15 210.10965 0.108 210.113327 0.07 210.128754 0.491 210.138245 0.504 210.152023 0.182 210.1642 0.093 211.099228 10.641 211.111053 0.049 212.070511 0.131 212.10704 0.934 215.057846 0.65 222.055084 0.212 223.062897 0.317 224.057632 0.074 224.060318 0.044 224.070694 11.282 224.083496 0.065 238.086487 0.244 240.065247 0.116 241.058807 0.06 241.073318 8.698 241.087723 0.06 241.094055 0.162 254.080933 0.083 255.06105 0.075 255.08902 0.927 256.014832 0.22 256.033417 0.61 256.046387 0.538 256.096802 100.0 256.120209 0.125 256.14624 0.486 256.160522 0.742 256.178314 0.246 256.196075 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010137603 PEPMASS=256.097 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=MCE-DRUG NAME=pranoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2 INCHI=InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) INCHIAUX=TVQZAMVBTVNYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137603 SCANS=7879 52.521145 0.13 52.524109 0.113 64.02166 0.165 64.02594 0.235 79.021095 0.102 96.04438 0.1 108.044327 0.277 117.057228 0.291 154.065018 0.849 154.078339 0.079 155.072784 0.637 156.07988 0.09 165.069794 0.152 167.073029 1.05 168.080765 1.791 169.088852 0.174 173.520401 0.084 180.080734 0.209 181.088806 0.195 182.060013 0.497 182.096481 1.214 183.067902 6.812 184.075928 0.247 191.072815 0.212 192.080704 0.384 193.088654 0.271 194.096451 0.113 195.067993 0.279 196.075684 1.277 197.083496 6.678 208.076309 0.124 209.083633 0.581 210.030807 0.124 210.044128 0.422 210.054077 0.242 210.091415 60.091 210.128754 0.491 210.138245 0.504 210.152023 0.182 210.1642 0.093 211.099243 10.641 212.070389 0.104 212.107056 0.934 215.057846 0.65 223.062927 0.093 224.070755 8.147 238.086487 0.244 240.064957 0.101 241.073395 8.541 241.094055 0.162 254.080933 0.083 255.06105 0.075 255.08902 0.927 256.014832 0.22 256.033417 0.61 256.046387 0.538 256.096802 100.0 256.120209 0.125 256.14624 0.486 256.160522 0.742 256.178314 0.246 256.196075 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010137604 PEPMASS=256.097 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=MCE-DRUG NAME=pranoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2 INCHI=InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) INCHIAUX=TVQZAMVBTVNYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137604 SCANS=7880 52.521145 0.217 52.524109 0.187 79.021095 0.169 96.04438 0.166 108.044327 0.46 117.057228 0.484 154.065018 1.412 154.078339 0.131 155.072784 1.061 156.07988 0.15 165.069794 0.253 167.073029 1.748 168.080765 2.98 169.088852 0.29 173.520401 0.139 180.080734 0.347 181.088806 0.325 182.060013 0.827 182.096481 2.02 183.067902 11.337 184.075928 0.412 191.072815 0.353 192.080704 0.639 193.088654 0.451 194.096451 0.188 195.067993 0.465 196.075684 2.125 197.083496 11.114 208.076309 0.206 209.083633 0.967 210.030807 0.206 210.044128 0.702 210.054077 0.403 210.0914 100.0 210.128754 0.817 210.138245 0.839 210.152023 0.302 210.1642 0.155 211.099228 17.708 212.070389 0.173 212.107056 1.555 215.057846 1.081 223.062927 0.155 224.070755 13.557 238.086487 0.405 240.064957 0.168 241.07338 14.213 241.094055 0.269 254.080933 0.138 255.06105 0.124 255.088913 1.543 256.096802 12.045 256.120209 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010137605 PEPMASS=256.097 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=MCE-DRUG NAME=pranoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2 INCHI=InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) INCHIAUX=TVQZAMVBTVNYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137605 SCANS=7881 64.02166 0.165 64.02594 0.235 210.092316 0.423 211.099609 0.421 241.073547 0.189 255.089905 0.113 256.014832 0.22 256.033417 0.61 256.046387 0.538 256.096802 100.0 256.14624 0.486 256.160522 0.742 256.178314 0.246 256.196075 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010137606 PEPMASS=256.097 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=MCE-DRUG NAME=pranoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2 INCHI=InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) INCHIAUX=TVQZAMVBTVNYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137606 SCANS=7882 52.52124 0.161 52.524113 0.184 79.021095 0.169 108.044464 0.46 117.057281 0.484 154.065155 1.394 155.072845 1.061 165.070023 0.253 167.07309 1.748 168.080872 2.939 169.089035 0.283 173.520401 0.139 180.081024 0.347 181.088791 0.325 182.060272 0.66 182.096588 1.867 183.068024 11.131 184.076004 0.4 191.073059 0.348 192.080902 0.639 193.088684 0.451 194.096558 0.187 195.068207 0.36 196.075806 2.125 197.083694 11.114 208.077225 0.145 209.08374 0.967 210.030807 0.206 210.04422 0.702 210.054077 0.403 210.091568 100.0 210.129044 0.615 210.138428 0.711 210.152283 0.283 211.09938 17.572001 212.070847 0.173 212.107239 1.483 215.05809 1.081 224.070953 13.557 238.086899 0.405 241.073624 14.213 254.080566 0.137 255.089157 1.502 256.097046 12.045 END IONS BEGIN IONS TITLE=CCMSLIB00010137607 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137607 SCANS=7883 41.038609 0.241 44.049492 0.221 45.769844 0.2 46.065147 14.808 46.068737 0.217 50.015125 0.971 51.022938 2.105 52.030758 0.452 53.038589 0.628 55.017883 1.582 58.065083 0.235 61.00724 0.104 62.015068 0.358 63.022884 1.469 65.038521 10.161 74.015038 1.981 75.022873 1.199 76.030693 2.54 77.038513 1.943 78.046341 4.288 86.01503 0.443 87.022858 0.975 88.030701 0.092 89.038498 1.899 91.050751 0.097 91.054146 25.805 91.056747 0.353 95.04908 7.737 98.01503 1.627 99.022858 0.732 100.030678 0.556 101.038559 0.161 102.046318 6.819 103.054131 0.982 105.044662 1.047 110.015053 0.341 111.022865 0.698 113.038483 0.313 114.046326 0.055 115.049309 0.12 115.054161 26.958 115.057724 0.283 115.060455 0.096 116.061981 1.131 117.059387 0.077 117.064209 0.17 117.069794 64.169998 117.071899 0.16 117.074081 0.596 117.077187 0.281 117.085152 0.226 117.089333 0.214 118.065117 0.066 119.049088 0.999 119.999382 0.089 121.007217 0.145 122.01503 0.831 123.022842 0.437 124.030685 0.269 125.03849 0.424 126.046318 5.609 127.054161 16.232 127.056488 0.111 127.059799 0.106 128.051575 0.13 128.056351 0.143 128.061951 28.837999 128.064301 0.577 128.06752 0.241 128.072815 0.132 129.044647 0.659 129.064087 0.169 129.069763 45.983002 129.072128 0.189 129.075012 0.23 129.078934 0.667 129.09227 0.352 131.999405 0.098 133.007202 0.115 134.015045 0.173 135.022812 0.217 137.038559 0.313 138.046265 0.093 139.054184 1.105 140.061996 1.328 141.069855 3.045 143.049042 0.082 144.056931 0.233 145.058029 0.205 145.064728 33.09 145.067368 0.262 145.071472 0.235 145.07518 0.164 146.014923 0.083 147.069061 0.085 149.702255 0.092 149.706299 0.071 149.709274 0.065 149.711975 0.156 149.71431 0.315 149.717072 0.317 149.720062 0.073 149.722946 0.143 149.732147 0.066 150.04631 1.458 151.054153 1.916 152.054733 0.172 152.058182 0.067 152.061951 32.464001 152.064804 0.355 152.068954 0.223 153.062393 0.259 153.067123 0.261 153.069763 44.492001 153.076721 0.349 153.079041 0.11 154.077591 10.02 155.049042 0.18 155.060287 17.768 155.064056 0.071 155.06778 0.113 155.075745 0.181 155.077835 0.327 155.085403 51.368 155.092819 0.326 155.095093 0.132 156.057022 0.386 157.034348 0.37 157.041443 0.166 157.046112 0.084 157.050613 0.083 157.054825 0.317 157.057098 0.609 157.064758 100.0 157.068573 0.067 157.072311 0.789 157.074493 0.202 157.076843 0.177 157.080353 0.143 157.089035 0.377 157.095261 0.425 158.015106 0.07 161.038544 1.961 162.046387 1.139 163.054199 5.404 164.062042 2.843 165.061676 0.098 165.06691 0.201 165.069916 14.24 165.078018 0.082 168.057068 1.592 169.064804 0.592 171.080551 0.091 173.523788 0.186 173.525742 0.14 173.527145 0.175 179.060455 0.14 181.064896 0.507 182.07283 0.363 183.042267 0.344 183.0513 0.195 183.06543 0.168 183.068008 0.185 183.070862 0.77 183.080521 96.445 183.088028 0.25 183.090073 0.554 183.092804 0.277 183.095352 0.077 183.11882 0.335 183.129333 0.136 185.038727 0.152 186.046555 0.229 187.054306 0.964 188.06218 0.393 189.069931 1.629 190.077698 0.091 193.076218 0.072 203.085739 0.176 204.093353 0.085 205.101395 0.605 213.069962 0.422 214.077789 0.174 215.085724 3.942 218.072662 0.148 233.096207 10.074 261.062958 0.193 261.127502 37.040001 261.177826 0.191 261.192719 0.218 306.185577 4.038 END IONS BEGIN IONS TITLE=CCMSLIB00010137608 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137608 SCANS=7884 44.049492 0.398 46.065147 26.705 46.068737 0.391 55.017899 0.268 58.065083 0.425 91.054054 4.851 103.053993 0.877 115.054108 8.43 117.069817 60.945999 117.077766 0.506 117.085152 0.407 117.089333 0.386 127.054321 3.24 128.051575 0.234 128.061966 11.252 128.072815 0.238 129.069748 82.925003 129.078934 1.203 129.09227 0.634 141.069778 0.835 145.064758 25.191 145.07518 0.296 153.069839 2.021 154.078018 0.603 155.060364 12.381 155.085495 12.218 156.057037 0.618 157.034348 0.668 157.041443 0.3 157.06485 100.0 157.079849 0.258 157.089035 0.679 157.095261 0.767 165.070053 3.29 168.05751 0.262 173.525742 0.252 173.527985 0.316 183.042267 0.62 183.0513 0.351 183.080643 90.382004 183.11882 0.603 183.129333 0.244 203.086182 0.317 205.101715 0.865 215.086121 2.179 233.096405 7.1 261.062958 0.349 261.127502 66.795998 261.177826 0.344 261.192719 0.393 306.185577 7.282 END IONS BEGIN IONS TITLE=CCMSLIB00010137609 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137609 SCANS=7885 44.049412 0.346 46.065037 16.632 46.068737 0.391 55.017899 0.268 58.064987 0.425 91.054016 4.851 103.053993 0.877 115.054092 8.43 117.069717 39.375 117.078064 0.506 117.088875 0.289 127.05423 3.24 128.051575 0.234 128.061951 11.252 128.072815 0.238 129.069733 82.925003 129.078934 1.203 129.09227 0.634 141.069778 0.835 145.064758 25.191 145.07518 0.296 153.069839 2.021 154.078018 0.603 155.060364 12.381 155.085495 12.218 156.057037 0.618 157.034302 0.641 157.064819 100.0 157.089035 0.679 157.095337 0.767 165.070053 3.29 168.05751 0.262 173.528671 0.316 183.080765 8.951 203.086182 0.317 205.101715 0.865 215.086105 2.179 233.096878 0.865 END IONS BEGIN IONS TITLE=CCMSLIB00010137610 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137610 SCANS=7886 44.049561 0.408 46.065208 27.413 58.065193 0.383 91.054276 0.879 115.054337 0.514 117.069878 62.561001 117.077393 0.405 117.085152 0.418 117.089676 0.396 127.055328 0.288 128.062607 0.297 129.069931 3.081 145.064865 0.884 155.085541 0.739 157.034393 0.686 157.041443 0.308 157.064865 100.0 157.095169 0.715 173.525742 0.259 183.042267 0.636 183.0513 0.361 183.080643 92.778 183.11882 0.619 183.129333 0.251 215.086182 0.478 233.096359 7.288 261.127563 39.596001 306.185547 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010137611 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137611 SCANS=7887 46.065163 28.622 46.067192 0.374 117.069809 21.451 157.064835 18.931999 157.079849 0.386 173.527298 0.472 183.080612 52.737 233.096344 2.998 261.062958 0.522 261.127472 100.0 261.177826 0.516 261.192719 0.588 306.185577 10.901 END IONS BEGIN IONS TITLE=CCMSLIB00010137612 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137612 SCANS=7888 44.049412 0.346 46.06506 16.632 46.067467 0.381 46.068737 0.391 55.017899 0.268 58.065037 0.425 91.054054 4.851 103.054092 0.877 115.054123 8.43 117.069748 39.375 117.078064 0.506 117.088875 0.289 127.054245 3.24 128.061981 11.252 129.069763 82.925003 129.079041 1.203 129.09227 0.634 141.069778 0.835 145.064789 25.191 145.07518 0.296 153.06987 2.021 154.078018 0.603 155.060394 12.381 155.085541 12.218 156.05687 0.618 157.034302 0.641 157.06485 100.0 157.089035 0.679 157.095337 0.767 165.070038 3.29 168.05751 0.262 183.08078 8.951 203.086182 0.317 205.101944 0.865 215.086105 2.179 233.096878 0.865 END IONS BEGIN IONS TITLE=CCMSLIB00010137613 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137613 SCANS=7889 44.049561 0.408 46.065224 27.413 46.067101 0.451 58.065193 0.383 91.054298 0.879 115.054337 0.514 117.069931 62.561001 117.085152 0.418 117.089676 0.396 127.055328 0.288 128.062607 0.297 129.069977 3.081 145.064743 0.884 155.08577 0.739 157.034393 0.686 157.041443 0.308 157.064926 100.0 157.095337 0.715 183.042267 0.636 183.0513 0.361 183.080704 92.778 183.118912 0.619 183.129333 0.251 215.086182 0.478 233.096466 7.288 261.127655 39.596001 306.185547 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010137614 PEPMASS=306.185 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=MCE-DRUG NAME=Dapoxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 INCHIAUX=USRHYDPUVLEVMC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137614 SCANS=7890 46.065174 28.622 46.067192 0.374 117.069801 21.451 157.064804 18.931999 173.527298 0.472 183.080566 52.737 233.096344 2.998 261.062744 0.502 261.12738 100.0 261.177826 0.516 261.192719 0.588 306.185425 10.901 END IONS BEGIN IONS TITLE=CCMSLIB00010137615 PEPMASS=436.078 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=MCE-DRUG NAME=Laropiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cc(F)cc2c1n(Cc1ccc(Cl)cc1)c1c2CC[C@@H]1CC(=O)O INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 INCHIAUX=NXFFJDQHYLNEJK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137615 SCANS=7891 48.983997 0.873 63.022923 8.958 65.038567 2.021 72.983902 5.836 74.999557 1.7 89.038513 22.895 90.046371 8.932 98.999542 12.252 125.015129 100.0 125.017365 1.256 125.020462 0.768 125.025665 1.35 149.713791 2.01 149.716339 4.222 172.055786 0.987 173.063599 1.258 173.519943 1.974 173.523911 2.362 173.526337 1.304 173.531265 1.466 185.063644 1.087 186.071411 17.839001 298.07962 8.343 310.055542 2.907 357.092926 4.885 END IONS BEGIN IONS TITLE=CCMSLIB00010137616 PEPMASS=436.078 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=MCE-DRUG NAME=Laropiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cc(F)cc2c1n(Cc1ccc(Cl)cc1)c1c2CC[C@@H]1CC(=O)O INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 INCHIAUX=NXFFJDQHYLNEJK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137616 SCANS=7892 89.038322 2.657 125.015083 100.0 125.025665 2.07 173.519943 3.027 173.523544 3.623 173.531265 2.249 186.071457 4.403 298.07962 4.316 310.055542 4.459 357.093231 7.492 END IONS BEGIN IONS TITLE=CCMSLIB00010137617 PEPMASS=436.078 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=MCE-DRUG NAME=Laropiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cc(F)cc2c1n(Cc1ccc(Cl)cc1)c1c2CC[C@@H]1CC(=O)O INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 INCHIAUX=NXFFJDQHYLNEJK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137617 SCANS=7893 89.038322 2.657 125.015144 100.0 173.519943 3.027 186.071457 4.403 298.07962 4.316 END IONS BEGIN IONS TITLE=CCMSLIB00010137618 PEPMASS=436.078 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=MCE-DRUG NAME=Laropiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cc(F)cc2c1n(Cc1ccc(Cl)cc1)c1c2CC[C@@H]1CC(=O)O INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 INCHIAUX=NXFFJDQHYLNEJK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137618 SCANS=7894 125.01503 100.0 125.025665 3.789 173.523544 6.629 310.055969 8.16 357.092896 13.71 END IONS BEGIN IONS TITLE=CCMSLIB00010137619 PEPMASS=436.078 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=MCE-DRUG NAME=Laropiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cc(F)cc2c1n(Cc1ccc(Cl)cc1)c1c2CC[C@@H]1CC(=O)O INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 INCHIAUX=NXFFJDQHYLNEJK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137619 SCANS=7895 125.015045 100.0 173.531265 3.01 310.055084 5.428 357.093567 9.985 END IONS BEGIN IONS TITLE=CCMSLIB00010137620 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137620 SCANS=7896 41.038662 0.53 43.029179 0.074 49.513191 0.072 50.015137 0.52 51.022949 0.868 52.030758 0.277 53.00222 0.113 53.038589 0.094 55.054234 0.101 61.007271 0.102 62.015121 1.168 63.022919 21.163 63.025379 0.101 64.018066 0.077 64.030777 0.066 65.038567 20.247 66.046364 0.234 68.013069 0.08 74.01506 1.532 75.022888 2.585 76.018135 0.075 76.030701 3.055 77.038544 0.899 78.046356 1.587 86.015076 0.58 87.022896 2.277 88.030746 0.819 89.038544 26.503 89.041412 0.304 90.033798 0.106 90.046333 0.311 91.054176 2.006 95.049095 0.928 98.015068 0.495 99.022881 1.703 100.018143 0.107 100.030693 1.45 101.026009 0.077 101.038589 0.11 102.033745 0.151 102.046356 2.227 103.041603 0.783 103.054169 0.246 104.049454 0.087 105.033493 0.821 105.044693 0.183 105.06987 0.078 113.038551 0.808 114.046394 1.586 115.049026 0.297 115.054184 100.0 115.056908 1.888 115.059334 1.095 115.061737 0.134 115.064461 0.087 116.049408 2.249 116.057533 0.079 116.061989 1.014 117.057243 0.299 119.049057 0.139 124.030647 0.07 125.038551 1.879 126.046349 16.098 126.051704 0.103 127.041603 3.1 127.05423 0.133 128.061996 0.861 129.033493 0.133 129.044601 0.126 129.069763 1.127 130.039886 0.127 130.065155 0.094 132.056976 0.359 134.060028 0.187 139.054214 5.473 140.049469 1.077 140.062073 0.598 141.057312 1.575 142.041382 0.413 142.065125 0.961 143.049133 2.595 143.072891 0.196 145.052399 0.088 145.064682 0.281 149.705765 0.133 149.708725 0.147 149.712387 0.341 149.715851 0.294 149.717712 0.13 149.719009 0.208 149.723923 0.136 149.726364 0.155 149.733826 0.076 151.041595 0.38 152.049454 2.561 153.044815 0.206 153.050064 0.12 153.057251 35.188999 153.060013 0.372 153.06459 0.207 153.066742 0.124 154.065094 0.23 155.060287 0.112 156.080734 1.481 157.052399 0.096 158.060059 0.319 158.096375 7.202 166.065353 0.137 169.052246 0.233 170.06012 6.282 171.067978 2.3 173.51741 0.162 173.519882 0.213 173.522247 0.257 173.52507 0.266 173.530731 0.218 174.054947 0.262 175.086578 0.413 175.123001 3.504 179.060501 0.089 180.044449 0.415 180.055557 0.139 181.052353 2.834 184.075851 1.582 188.070694 1.259 197.07106 0.099 198.041122 0.118 198.044144 0.311 198.04631 0.166 198.054947 41.176998 198.063538 0.28 198.065613 0.272 198.068787 0.083 202.05014 0.208 215.081909 0.234 233.128845 0.189 447.203674 1.578 END IONS BEGIN IONS TITLE=CCMSLIB00010137621 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137621 SCANS=7897 115.054016 8.581 116.049301 2.963 129.06955 2.034 143.048676 1.187 149.71167 2.229 153.057236 1.391 156.080658 4.793 170.060135 11.672 173.51741 1.058 173.519882 1.391 173.530731 1.426 175.123047 2.948 181.052521 2.769 184.075943 3.955 188.070679 4.179 198.055008 100.0 202.050308 1.362 215.081909 1.527 233.128845 1.237 447.203674 10.305 END IONS BEGIN IONS TITLE=CCMSLIB00010137622 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137622 SCANS=7898 115.054016 10.532 116.049301 3.636 129.06955 2.496 143.048676 1.456 153.057236 1.707 156.08075 5.882 170.06012 14.324 173.51741 1.298 173.530731 1.75 175.123367 1.891 181.052521 3.399 184.075806 3.498 188.070679 5.129 198.055023 100.0 202.050308 1.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137623 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137623 SCANS=7899 149.71167 21.625 198.055161 80.869003 447.203674 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137624 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137624 SCANS=7900 156.080399 1.852 170.060181 1.363 173.519882 1.391 175.122864 2.948 184.076035 3.955 198.054993 100.0 215.081909 1.527 233.128845 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010137625 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137625 SCANS=7901 115.054031 10.532 116.049255 3.636 129.06958 2.496 143.048676 1.456 153.057236 1.707 156.080734 5.882 170.06015 14.324 173.51741 1.298 175.123566 1.891 181.052658 3.399 184.075943 3.498 188.070663 5.129 198.055054 100.0 202.050308 1.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137627 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Otamixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 INCHIAUX=PFGVNLZDWRZPJW-OPAMFIHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137627 SCANS=7903 156.080353 1.852 170.060181 1.363 175.122803 2.948 184.075912 3.955 198.054993 100.0 215.081909 1.527 233.128845 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010137628 PEPMASS=132.102 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=MCE-DRUG NAME=D-LEUCINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 INCHIAUX=ROHFNLRQFUQHCH-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137628 SCANS=7904 41.038521 7.222 41.041569 0.193 42.033764 0.27 43.054173 7.838 43.056282 0.2 44.049404 18.316999 44.051617 0.456 53.013313 0.166 55.017635 0.34 55.054081 0.496 57.033272 0.201 69.06958 0.259 86.059784 0.189 86.089508 0.332 86.096191 100.0 86.101952 1.301 86.105659 1.454 86.108292 0.91 86.112022 0.383 86.11544 0.219 109.014832 0.201 132.065491 0.528 132.101868 6.492 END IONS BEGIN IONS TITLE=CCMSLIB00010137629 PEPMASS=132.102 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=MCE-DRUG NAME=D-LEUCINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 INCHIAUX=ROHFNLRQFUQHCH-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137629 SCANS=7905 41.038517 39.429001 41.041569 1.052 42.033764 1.472 43.054161 42.791 43.056282 1.092 43.057327 0.866 44.049404 100.0 44.051617 2.489 44.052814 2.227 53.013313 0.907 55.017635 1.854 55.054081 2.706 69.069687 1.189 86.096184 5.975 END IONS BEGIN IONS TITLE=CCMSLIB00010137630 PEPMASS=132.102 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=MCE-DRUG NAME=D-LEUCINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 INCHIAUX=ROHFNLRQFUQHCH-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137630 SCANS=7906 41.03862 0.203 43.054302 0.398 44.049423 1.96 86.089508 0.332 86.096207 100.0 86.101883 1.301 86.105667 1.454 86.108322 0.91 86.112091 0.383 86.11544 0.219 109.014832 0.201 132.065643 0.528 132.101883 6.492 END IONS BEGIN IONS TITLE=CCMSLIB00010137631 PEPMASS=132.102 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=MCE-DRUG NAME=D-LEUCINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 INCHIAUX=ROHFNLRQFUQHCH-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137631 SCANS=7907 41.038517 0.313 43.054256 0.394 44.049404 4.379 57.033272 0.237 69.069496 0.305 86.059784 0.224 86.096169 100.0 86.102051 1.065 86.105644 1.456 86.108253 0.935 86.111931 0.352 132.065186 0.308 132.101791 2.038 END IONS BEGIN IONS TITLE=CCMSLIB00010137632 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=MCE-DRUG NAME=D-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=COLNVLDHVKWLRT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137632 SCANS=7908 41.03867 0.462 42.033909 1.599 43.017838 0.075 43.041801 0.213 44.979336 0.137 45.987171 0.102 46.994976 0.301 48.002781 0.065 50.01519 1.069 51.01783 0.022 51.022987 25.337 51.025349 0.068 51.027798 0.024 52.030827 0.113 53.038654 2.981 54.010082 0.017 54.033981 0.047 55.017921 0.085 55.934399 0.064 57.934753 1.231 61.010574 0.229 62.015129 0.141 62.018391 0.283 62.989803 1.182 63.022953 1.04 63.997631 0.077 64.030769 0.014 65.035568 0.015 65.038597 8.708 65.04081 0.096 66.046494 0.033 67.054237 0.117 70.941765 0.063 70.957787 0.041 71.929276 0.017 72.937012 0.06 72.958176 0.044 74.015121 0.138 74.937401 0.069 75.022957 0.297 75.945198 0.103 76.030762 0.434 77.032776 0.025 77.035873 0.067 77.038605 25.349001 77.04097 0.338 77.043221 0.065 77.045662 0.027 78.013268 1.073 78.046509 0.251 79.021095 0.912 79.054138 3.933 79.056259 0.04 79.059181 0.077 79.062386 0.06 80.049507 0.486 81.033562 0.118 85.911072 0.016 86.015015 0.014 87.022934 0.019 88.075706 0.022 89.038559 0.171 90.046387 0.157 90.914482 0.056 91.04702 0.015 91.050819 0.059 91.054253 20.138 91.056801 0.279 91.059799 0.06 91.064232 0.053 92.04953 0.107 92.06218 0.043 92.948051 0.063 93.057358 0.25 93.069923 5.273 93.073097 0.056 93.075882 0.042 93.955734 0.078 94.041389 0.018 94.065178 0.219 95.040573 0.022 95.045944 0.151 95.049187 29.149 95.052132 0.349 95.055283 0.124 95.059731 0.086 95.063156 0.069 96.044609 0.022 97.053482 0.051 101.038673 0.029 101.906914 0.08 102.046478 2.003 102.050034 0.023 102.914764 0.226 103.028381 0.012 103.030708 0.014 103.033142 0.019 103.040916 0.029 103.044044 0.024 103.047859 0.048 103.05014 0.275 103.05423 56.325001 103.057564 0.581 103.060707 0.432 103.06646 0.365 103.069946 0.26 103.074913 0.1 103.078972 0.045 103.081154 0.016 103.08374 0.032 104.049538 0.172 105.042656 0.013 105.044792 3.469 105.04847 0.029 105.057449 0.129 105.069809 0.056 106.042374 0.016 107.049072 1.491 108.925201 0.081 110.060013 0.042 114.986198 0.056 115.986206 0.195 116.909195 0.02 117.057343 0.279 118.062836 0.014 118.065285 1.012 119.0494 0.041 119.073135 0.826 119.987831 0.014 120.000412 0.014 120.00325 0.021 120.028587 0.015 120.039864 0.015 120.053986 0.014 120.056824 0.026 120.060204 0.294 120.062981 0.017 120.065536 0.036 120.068497 0.023 120.074478 0.233 120.080757 100.0 120.085899 0.928 120.089455 0.964 120.096512 0.667 120.100662 0.488 120.106728 0.237 120.108986 0.022 120.112518 0.099 120.117661 0.054 120.123772 0.038 120.172394 0.016 121.064728 0.175 123.991531 0.087 124.99157 0.645 129.044983 0.025 131.049118 2.472 131.058273 0.041 132.961029 0.024 133.996796 0.199 136.499619 0.054 136.920227 0.058 137.476517 0.044 137.928299 0.121 138.475693 0.032 138.935928 0.157 143.990204 0.025 144.987473 0.061 145.988159 0.315 147.481659 0.11 148.076874 0.029 148.955994 0.032 149.059769 0.913 149.71582 0.04 149.718033 0.013 150.951233 0.049 150.972549 0.054 151.943726 0.095 152.951599 0.31 153.959366 0.618 154.993393 0.387 156.946472 0.094 166.086456 4.665 166.119125 0.036 168.961624 0.06 168.982895 0.055 169.955017 0.044 170.96225 0.265 176.950363 0.03 END IONS BEGIN IONS TITLE=CCMSLIB00010137633 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=MCE-DRUG NAME=D-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=COLNVLDHVKWLRT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137633 SCANS=7909 42.033787 1.412 43.017822 0.13 44.979305 0.239 45.98716 0.177 46.994953 0.525 48.002781 0.113 50.01543 0.052 51.022949 0.342 53.038498 0.79 57.934704 2.143 61.01054 0.399 62.01833 0.493 62.989792 2.058 63.997631 0.133 65.038536 0.137 67.054001 0.056 70.957787 0.062 72.936928 0.067 72.958176 0.077 74.937363 0.121 75.945168 0.179 77.038498 2.19 78.013252 1.868 79.021095 1.588 79.054085 6.849 79.059181 0.134 79.062386 0.104 80.049301 0.384 81.033546 0.066 88.075706 0.038 90.914452 0.097 91.054123 7.427 91.060112 0.105 91.064232 0.092 92.049347 0.074 92.948051 0.109 93.056885 0.113 93.069763 5.874 93.075882 0.074 93.955734 0.136 94.065033 0.282 95.049011 12.211 95.05542 0.215 95.06002 0.149 95.063156 0.12 102.046364 0.831 103.0541 49.330002 103.061127 0.751 103.066582 0.636 103.070045 0.453 103.074814 0.175 103.078972 0.079 103.08374 0.055 105.044647 2.076 105.057533 0.106 105.069801 0.077 107.049026 1.932 108.925194 0.141 110.059761 0.067 114.986198 0.097 115.986206 0.339 118.065125 0.702 119.072968 0.672 120.060204 0.512 120.080666 100.0 120.089348 1.679 120.096466 1.161 120.100754 0.849 120.106789 0.412 120.112518 0.172 120.117661 0.095 120.123772 0.067 121.064606 0.082 123.991531 0.152 124.99157 1.123 131.049118 4.304 131.058273 0.071 132.961029 0.042 133.996796 0.347 136.499619 0.095 136.920227 0.102 137.476517 0.077 137.928299 0.211 138.475693 0.055 138.935928 0.273 143.990204 0.044 144.987473 0.107 145.988159 0.549 147.481659 0.192 148.076874 0.05 148.956085 0.056 149.059784 1.591 150.951233 0.086 150.972549 0.095 151.943726 0.166 152.951599 0.539 153.959366 1.076 154.993393 0.674 156.946472 0.163 166.086456 8.122 166.119125 0.063 168.961624 0.104 168.982895 0.096 169.955017 0.076 170.96225 0.461 176.950363 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010137634 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=MCE-DRUG NAME=D-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=COLNVLDHVKWLRT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137634 SCANS=7910 42.033787 2.863 43.017822 0.264 44.979305 0.484 45.98716 0.359 46.994953 1.064 48.002754 0.23 50.01543 0.105 51.022949 0.693 53.038498 1.601 57.934704 4.345 61.010555 0.81 62.018314 1.0 62.989784 4.172 63.997631 0.27 65.038536 0.278 67.054001 0.113 70.957787 0.126 72.936928 0.135 72.958176 0.156 74.937363 0.245 75.945168 0.363 77.03846 4.439 78.013214 0.999 79.021072 0.316 79.054085 13.883 79.059181 0.271 79.062386 0.211 80.049301 0.778 81.033546 0.134 90.914452 0.197 91.0541 15.055 91.060112 0.213 91.064232 0.186 92.049347 0.151 92.948051 0.221 93.056885 0.229 93.069763 11.907 93.075882 0.149 93.955734 0.275 94.065033 0.572 95.049011 24.753 95.05542 0.437 95.06002 0.302 95.063156 0.244 102.046364 1.686 103.0541 100.0 103.061127 1.523 103.066582 1.29 103.070045 0.919 103.074814 0.354 103.078972 0.161 103.08374 0.112 105.044647 4.209 105.057533 0.216 105.069748 0.156 107.049026 0.896 108.925194 0.285 110.059761 0.135 118.065125 1.424 119.072968 1.362 120.080765 44.173 120.089035 0.794 120.096581 0.461 120.100937 0.387 120.106522 0.156 136.920166 0.206 137.928116 0.429 138.935928 0.553 153.959457 0.848 156.946472 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010137635 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=MCE-DRUG NAME=D-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=COLNVLDHVKWLRT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137635 SCANS=7911 48.002834 0.049 61.01059 0.225 62.018433 0.216 62.989872 0.497 77.039246 0.054 78.013329 1.912 79.021156 1.625 79.054176 0.06 88.075706 0.038 91.054909 0.127 93.069809 0.111 103.054184 1.654 107.049095 1.235 114.986198 0.099 115.986206 0.347 120.06028 0.524 120.080719 100.0 120.096649 1.021 120.100868 0.869 120.106712 0.338 120.112923 0.176 120.117592 0.09 120.123817 0.052 121.064598 0.062 123.99147 0.078 124.991608 1.149 131.049149 4.403 131.057983 0.073 132.961029 0.043 133.996643 0.052 136.49939 0.064 137.476517 0.078 138.475693 0.056 143.990204 0.045 144.987473 0.109 145.988159 0.562 147.481659 0.197 148.076874 0.051 148.956635 0.057 149.059784 1.627 150.951172 0.082 150.972778 0.097 151.943329 0.053 152.95163 0.552 153.959396 0.504 154.993423 0.69 166.086456 8.31 166.119125 0.064 168.961655 0.088 170.962189 0.415 176.950363 0.053 END IONS BEGIN IONS TITLE=CCMSLIB00010137636 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=MCE-DRUG NAME=D-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=COLNVLDHVKWLRT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137636 SCANS=7912 48.002792 0.067 61.010487 0.3 62.018299 0.443 62.98975 0.717 77.039078 0.089 78.013184 1.765 79.021034 1.471 79.054054 0.225 91.054512 0.191 93.069687 0.345 103.054085 3.036 105.069885 0.052 107.048988 1.932 120.060112 0.469 120.080597 100.0 120.089424 1.679 120.096291 1.161 120.100601 0.845 120.106895 0.412 120.112099 0.165 120.117729 0.095 120.123734 0.067 121.064613 0.082 123.991562 0.152 124.991508 0.703 131.049072 3.765 131.05867 0.054 133.996826 0.347 136.499771 0.095 136.920288 0.098 137.929001 0.056 148.955536 0.055 149.059769 0.87 150.951294 0.086 150.972275 0.078 151.943848 0.166 152.951553 0.437 153.959305 1.076 154.99324 0.159 166.086472 2.472 168.961594 0.104 168.982895 0.096 169.955017 0.076 170.962296 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010137637 PEPMASS=192.069 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=MCE-DRUG NAME=N-Acetyl-DL-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137637 SCANS=7913 41.038651 2.574 42.033863 10.01 43.017879 56.359001 43.054295 1.197 44.013138 11.108 44.049545 0.544 44.979362 1.624 45.987206 9.272 46.028786 0.329 46.994919 1.272 55.017872 1.121 55.054218 3.177 55.93441 0.52 56.049431 55.918999 56.052532 1.131 57.033463 4.015 57.05732 0.58 58.994999 0.511 61.010574 84.140999 61.014023 1.687 61.016033 1.126 62.018295 1.036 63.997459 1.316 67.054169 0.547 68.049416 40.569 69.069801 4.626 70.065071 0.28 72.002769 0.639 72.93705 3.998 73.028313 0.426 74.023544 9.835 74.059929 1.81 77.038589 0.348 79.020988 4.321 79.054115 3.63 81.01664 0.734 84.044411 1.2 85.010681 0.434 85.028374 0.85 87.026154 3.928 87.906387 1.006 88.039276 0.417 95.04908 0.445 96.080635 1.919 97.064751 0.74 98.057861 0.49 98.059959 96.371002 98.06292 1.454 98.067734 0.67 102.054871 9.72 102.929932 0.602 104.052719 56.889 104.059792 0.925 105.000488 0.303 105.036865 0.387 114.091248 55.855999 114.093384 0.982 114.095886 0.423 120.940529 0.521 133.031754 23.048 135.927399 0.306 144.058701 0.641 144.065506 100.0 144.068024 1.59 144.070663 0.937 144.074112 0.412 146.063431 15.762 149.716248 0.973 150.058395 38.542999 150.951096 2.343 174.058685 2.594 192.069687 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010137638 PEPMASS=192.069 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=MCE-DRUG NAME=N-Acetyl-DL-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137638 SCANS=7914 42.033745 3.145 43.017773 23.865 44.013008 2.489 44.979301 2.234 45.987137 1.191 46.994884 1.825 55.054073 1.16 56.049313 80.237 56.052532 1.622 57.033344 1.792 61.010471 100.0 61.014023 2.421 61.016033 1.616 62.018295 1.486 63.997459 1.888 68.049263 16.395 69.069626 1.638 72.936928 1.601 74.023392 8.094 74.059853 2.597 79.020988 6.2 79.053978 1.895 81.01664 1.053 84.044464 0.959 87.026054 5.637 87.906334 0.923 96.080406 0.954 98.059837 46.275002 98.067734 0.962 102.054741 5.76 104.052666 81.628998 104.059792 1.327 114.091202 32.32 133.031754 26.848 144.065567 90.281998 146.063431 22.615999 150.058411 55.305 150.95108 3.362 174.058685 3.722 192.069687 1.715 END IONS BEGIN IONS TITLE=CCMSLIB00010137639 PEPMASS=192.069 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=MCE-DRUG NAME=N-Acetyl-DL-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137639 SCANS=7915 56.049294 23.597 61.01046 14.928 79.020973 6.091 98.05983 42.109001 102.054764 3.9 104.052658 78.033997 104.059807 1.412 114.091217 34.938999 133.031754 19.988001 144.065552 100.0 146.063431 25.051001 150.058411 61.257999 150.95108 3.724 174.058685 4.122 192.069687 1.899 END IONS BEGIN IONS TITLE=CCMSLIB00010137640 PEPMASS=192.069 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=MCE-DRUG NAME=N-Acetyl-DL-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137640 SCANS=7916 42.033745 3.145 43.017769 23.865 44.013008 2.489 44.979301 2.234 45.987137 1.191 46.994884 1.825 55.054073 1.16 56.04932 80.237 56.05254 1.622 56.054276 1.443 57.033344 1.792 61.010475 100.0 61.014023 2.421 61.016033 1.616 62.018295 1.486 63.997459 1.888 68.049263 16.395 69.069626 1.638 72.936928 1.601 74.023392 8.094 74.059853 2.597 79.020996 3.183 79.053978 1.895 84.044464 0.959 87.026054 5.637 87.906334 0.923 96.080406 0.954 98.059814 17.044001 102.054688 2.443 104.05265 3.749 114.091133 6.412 133.031631 1.658 END IONS BEGIN IONS TITLE=CCMSLIB00010137641 PEPMASS=192.069 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=MCE-DRUG NAME=N-Acetyl-DL-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCCC(NC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137641 SCANS=7917 43.017857 1.524 56.049305 41.479 56.052521 1.273 61.01046 28.500999 79.020996 7.596 81.01664 1.29 98.059845 56.689999 98.067734 1.178 102.054749 7.056 104.052673 100.0 104.059776 1.625 114.091202 39.594002 133.031754 32.889999 144.065582 88.049004 146.063446 12.74 150.058411 48.259998 150.951096 3.338 END IONS BEGIN IONS TITLE=CCMSLIB00010137647 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137647 SCANS=7923 41.026062 0.699 42.033878 36.043999 43.017887 17.941999 44.04953 1.328 50.015186 0.747 51.022984 20.084 53.038631 1.93 55.01786 1.428 56.049488 70.127998 57.033482 7.328 58.065147 0.583 63.022961 0.595 65.038574 3.623 66.046402 0.569 68.049393 3.415 69.057236 1.822 74.015121 1.253 75.023018 0.923 76.030769 1.164 77.038559 14.618 78.046394 2.376 79.054192 13.946 81.069855 0.582 84.080681 1.153 89.038559 0.845 91.054199 28.150999 93.069901 12.988 94.041283 3.439 95.049133 18.888 102.046387 1.697 103.054192 22.025 105.033485 7.31 105.044731 2.681 105.069832 66.178001 107.049095 22.857 109.064743 7.956 115.054199 3.525 116.062057 2.537 117.057137 0.531 117.069839 4.561 119.049194 1.656 119.08551 0.57 120.044395 0.527 120.056885 2.094 121.064804 23.132 121.067375 0.562 126.046524 2.932 127.054352 1.175 128.062088 4.407 129.069885 4.717 130.065155 0.757 131.049149 2.258 131.085495 10.426 132.0569 0.728 133.064789 29.377001 133.101227 1.602 134.060074 0.759 135.080536 2.531 143.085495 1.292 144.08075 1.031 145.064789 10.665 146.060074 3.975 146.072586 2.401 147.067871 4.842 147.080475 1.306 148.075607 1.455 149.059662 1.765 149.706497 1.072 149.713226 1.226 149.715729 3.412 149.719131 1.479 149.727097 0.975 151.075363 30.506001 152.062012 1.678 153.069824 0.585 155.060349 1.478 155.085526 1.086 157.064682 0.605 158.096436 1.875 159.067932 1.383 160.075729 5.37 160.112106 49.764 162.091415 45.941002 162.127747 1.519 169.101257 0.587 170.096512 0.54 172.075943 0.687 172.112122 0.559 173.08345 0.611 173.522293 1.552 173.525101 1.469 173.527863 1.323 174.091537 14.463 176.107208 1.145 184.11232 0.588 185.119843 0.554 186.091461 1.716 187.099304 0.54 188.107208 6.027 188.143509 2.301 200.107025 0.707 276.138397 0.774 292.170197 5.19 295.157135 2.09 310.146545 1.214 310.172638 1.294 310.180725 100.0 310.201691 0.537 328.191284 24.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010137648 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137648 SCANS=7924 42.03381 16.184 43.017799 2.235 56.049423 19.329 57.033344 3.021 68.049316 1.246 79.054108 1.446 91.054092 12.079 93.069733 2.589 103.054085 9.026 105.033569 1.687 105.069733 20.35 107.049026 10.11 109.064613 3.932 117.069778 1.573 121.064606 7.718 129.069946 1.661 131.085464 5.701 133.064774 15.819 133.101227 1.394 135.080612 1.388 145.064758 4.821 146.060287 1.421 147.067963 1.509 151.075439 8.677 160.075638 2.229 160.112091 41.883999 162.091583 4.186 173.522202 1.678 173.527863 1.431 174.09166 4.461 176.107208 1.239 188.107468 4.702 292.170441 5.612 310.146545 1.312 310.180908 100.0 328.191284 26.952999 END IONS BEGIN IONS TITLE=CCMSLIB00010137649 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137649 SCANS=7925 42.033764 79.528999 43.017799 10.982 56.049355 69.448997 57.033344 14.846 68.049316 6.125 79.054108 7.107 91.054062 59.355999 93.069733 12.724 103.054085 44.355 105.033569 8.289 105.069725 100.0 107.049026 49.681 109.064613 19.320999 117.069778 7.732 121.064606 37.924999 129.069946 8.163 131.085449 28.017 133.064758 77.735001 135.080536 6.464 145.064758 23.691 146.060287 6.981 147.067963 7.415 151.075409 22.577999 160.075638 10.951 160.112091 8.549 162.091583 20.570999 174.09166 18.493999 188.107468 23.106001 END IONS BEGIN IONS TITLE=CCMSLIB00010137650 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137650 SCANS=7926 42.033905 15.382 56.049496 38.308998 91.054329 3.456 105.069809 3.353 121.064606 3.601 131.085464 6.315 133.064911 5.033 133.101227 2.764 135.080688 2.752 151.075455 17.198 160.112137 83.014 162.091446 7.31 173.521729 3.326 173.52832 2.835 174.091644 8.842 176.107239 2.455 292.170105 11.123 310.180573 100.0 328.189301 3.541 END IONS BEGIN IONS TITLE=CCMSLIB00010137651 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137651 SCANS=7927 42.033836 1.193 56.049286 3.16 151.0755 1.315 160.112 24.169001 162.09198 1.112 173.522705 1.574 173.527313 1.225 174.091766 1.595 176.107178 1.067 292.170868 4.367 310.146545 1.312 310.181061 100.0 328.191437 26.952999 END IONS BEGIN IONS TITLE=CCMSLIB00010137652 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137652 SCANS=7928 42.033775 79.528999 43.017799 10.982 56.049366 69.448997 57.033348 14.846 68.049316 6.125 79.054108 7.107 91.05407 59.355999 93.069725 12.724 103.054123 44.355 105.033722 7.205 105.069748 100.0 107.049042 49.681 109.06472 19.320999 117.069778 7.732 121.064583 37.924999 129.069946 8.163 131.085403 28.017 133.064804 77.735001 135.080536 6.464 145.064743 23.691 146.060287 6.981 147.067963 7.415 151.075485 22.577999 160.075485 10.951 160.112091 8.549 162.091614 20.570999 174.09198 18.493999 188.107574 23.106001 END IONS BEGIN IONS TITLE=CCMSLIB00010137653 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137653 SCANS=7929 42.033932 15.382 56.04953 38.308998 91.054329 3.456 105.069809 3.353 121.064796 3.601 131.085571 6.315 133.064896 5.033 133.101227 2.764 135.080688 2.752 151.075546 17.198 160.112167 83.014 162.091446 7.31 173.52832 2.835 174.09166 8.842 176.107239 2.455 292.169983 11.123 310.180573 100.0 328.189301 3.541 END IONS BEGIN IONS TITLE=CCMSLIB00010137654 PEPMASS=328.191 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=MCE-DRUG NAME=Traxoprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1 INCHIAUX=QEMSVZNTSXPFJA-HNAYVOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137654 SCANS=7930 42.033836 1.193 56.049362 3.16 151.0755 1.315 160.112106 24.169001 162.09198 1.112 173.522705 1.574 174.091766 1.595 176.107178 1.067 292.170868 4.367 310.146545 1.312 310.181213 100.0 328.19165 26.952999 END IONS BEGIN IONS TITLE=CCMSLIB00010137655 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137655 SCANS=7931 41.03857 1.667 43.017838 4.581 43.054218 0.667 44.049534 0.396 50.015133 0.262 51.022953 2.094 53.038578 1.495 55.017738 1.093 55.054195 16.615999 56.049446 3.332 57.033356 0.903 57.069633 1.017 63.022915 2.091 65.038536 11.59 67.054131 28.475 67.058212 0.592 68.049484 0.292 69.03331 0.708 69.069748 6.715 70.065094 0.516 71.049126 0.295 74.015129 0.284 76.030724 0.557 77.03849 1.565 78.046349 1.351 79.054115 34.214001 80.049492 0.311 80.062004 0.455 81.069771 36.369999 81.074928 0.632 82.065048 1.86 83.049042 1.649 83.085449 2.351 89.038506 1.59 91.054146 20.714001 92.061996 0.847 93.069778 33.863998 94.065155 0.66 95.049065 6.309 95.085449 59.139 95.08902 0.274 95.091805 0.827 96.080635 0.765 97.064743 1.217 97.101151 2.323 102.046356 1.892 103.054169 1.284 104.061966 0.535 105.044617 1.036 105.069801 24.027 106.077652 0.352 107.049088 0.337 107.085457 46.189999 107.092598 0.64 108.080757 0.296 109.064705 4.073 109.092567 0.477 109.101143 11.638 111.080574 2.238 111.116699 0.443 113.096329 1.102 115.054169 6.751 117.069786 2.324 119.085487 15.265 121.091003 0.482 121.101135 13.064 123.080467 0.639 123.116898 4.186 125.096214 5.579 126.046326 0.909 127.054131 0.44 128.061981 7.868 129.069916 0.846 131.085495 4.271 133.101196 8.723 135.116928 6.23 136.112152 1.111 137.096664 0.588 137.132767 1.043 139.111862 0.441 143.085571 1.673 145.101273 4.829 146.108963 0.362 147.116898 12.214 147.130493 0.583 149.132584 10.685 149.715103 1.71 149.718094 0.98 150.127716 0.283 151.111618 0.589 157.101273 1.813 159.116913 5.749 161.132492 20.281 163.112045 1.992 163.148331 11.286 165.127319 0.706 171.117126 1.084 173.132828 4.699 173.518494 0.733 173.523972 0.761 173.527405 0.59 173.531113 0.715 175.148422 6.814 177.127792 1.392 177.164032 3.085 178.159622 0.845 179.143631 0.578 181.122681 3.29 185.132584 1.071 187.14827 3.32 189.1642 1.547 191.144028 0.639 195.138443 1.616 199.148209 2.717 201.164139 1.421 203.179947 1.19 204.174866 0.496 205.15979 0.51 213.164093 3.414 213.186142 0.436 215.179871 0.416 227.180054 0.987 229.195251 0.697 231.174911 0.627 241.196182 0.469 257.226776 2.203 269.227051 5.974 274.253937 0.757 286.25351 12.447 287.237274 1.741 304.243164 0.644 304.246948 0.571 304.263733 100.0 304.28006 0.377 304.283936 0.715 322.27417 79.894997 END IONS BEGIN IONS TITLE=CCMSLIB00010137656 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137656 SCANS=7932 41.038525 1.802 43.017834 4.951 43.054218 0.721 53.038471 1.192 55.017681 1.181 55.0541 13.029 56.049332 1.383 57.033356 0.976 57.069633 1.099 65.038422 1.347 67.054054 30.775 67.058212 0.639 69.033241 0.766 69.069717 7.257 77.038376 1.691 79.054054 36.977001 81.069756 39.307999 81.074928 0.684 82.064995 0.875 83.049042 1.782 83.085442 2.54 91.054054 22.386999 93.06974 36.599998 95.048958 3.727 95.085426 63.916 95.091805 0.894 96.080437 0.521 97.064758 1.315 97.101166 2.511 105.04438 0.678 105.069771 25.966999 107.085457 49.919998 107.092598 0.692 109.064629 3.168 109.092567 0.516 109.101158 12.578 111.080574 2.419 111.116699 0.479 113.096329 1.191 117.06974 2.512 119.085503 16.497999 121.091003 0.521 121.101181 14.119 123.080589 0.691 123.116928 4.524 125.096252 6.029 129.069992 0.915 131.08551 4.616 133.101257 9.427 135.116989 6.734 136.112289 0.793 137.096664 0.635 137.132767 1.127 139.111862 0.477 143.085587 1.808 145.101318 5.219 147.116943 13.2 147.130493 0.63 149.132645 11.548 151.111618 0.637 157.101349 1.96 159.116989 6.213 161.13266 16.542 163.112045 2.153 163.148361 12.198 165.127319 0.763 171.117249 1.171 173.132965 5.079 173.518494 0.792 173.527725 0.638 173.531113 0.773 175.148483 7.364 177.127792 1.504 177.164078 3.335 178.16008 0.914 179.143631 0.625 181.122681 3.556 185.132721 1.157 187.1483 3.588 189.164398 1.672 191.144028 0.69 195.138443 1.746 199.148239 2.937 201.164276 1.535 203.179947 1.286 205.15979 0.551 213.164154 3.69 213.186142 0.472 215.179871 0.45 227.180054 1.067 229.195251 0.753 231.174911 0.678 241.196182 0.507 257.226776 2.381 269.227112 6.457 274.254425 0.818 286.253662 13.453 287.237274 1.881 304.264008 100.0 322.27417 86.348 END IONS BEGIN IONS TITLE=CCMSLIB00010137657 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137657 SCANS=7933 41.038525 2.819 43.017761 7.746 43.054218 1.128 53.038471 1.864 55.017681 1.847 55.054081 20.384001 56.049332 2.163 57.033356 1.527 57.069633 1.72 65.038422 2.107 67.054016 48.150002 67.058212 1.0 69.033241 1.198 69.069656 11.355 77.038376 2.646 79.054001 57.853001 81.069672 61.499001 81.074928 1.069 82.064995 1.37 83.048958 2.788 83.085327 3.975 91.054016 35.026001 93.069672 57.262001 95.048958 5.831 95.085327 100.0 95.091805 1.398 96.080437 0.815 97.064644 1.957 97.100914 2.005 105.04438 1.06 105.069702 40.626999 107.08532 78.102997 107.092598 1.082 109.064629 4.956 109.092567 0.807 109.100998 19.482 111.080643 1.01 117.06974 3.93 119.085373 25.812 121.091057 0.816 121.101036 22.09 123.080589 1.081 123.116798 3.317 125.096207 1.882 129.069992 1.431 131.085434 7.221 133.101135 14.749 135.116821 6.595 136.112289 1.241 143.085342 2.829 145.101196 8.166 147.116837 12.609 149.132462 4.723 157.101242 3.066 159.116791 6.444 161.132446 8.566 163.14801 1.84 171.117249 1.833 173.132935 3.319 175.148499 1.854 185.132553 1.053 187.148148 1.575 199.14772 0.992 213.163773 1.148 286.253174 1.07 304.26535 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010137658 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137658 SCANS=7934 43.018002 1.82 55.054337 1.017 67.054283 4.869 69.069984 1.616 79.054359 5.424 81.069962 13.953 83.049255 0.741 83.085602 1.829 91.054535 1.661 93.069992 9.019 95.085648 30.985001 97.064873 1.315 97.101295 2.511 105.070053 5.493 107.085686 29.806 109.101318 12.578 111.080658 2.419 111.116699 0.479 113.096329 1.191 119.0858 5.88 121.09095 0.478 121.101349 13.968 123.117035 4.524 125.096313 6.029 131.085754 1.425 133.101471 6.867 135.117111 6.734 137.096664 0.635 137.132767 1.127 139.111862 0.477 143.086411 0.55 145.101517 3.835 147.117065 13.2 147.130493 0.63 149.132736 11.548 151.111618 0.637 157.101547 1.092 159.117172 6.213 161.132767 16.542 163.112259 2.153 163.148468 12.198 165.127319 0.763 171.117233 1.1 173.13298 5.079 173.527725 0.638 175.14856 7.364 177.127792 1.504 177.164124 3.335 178.16008 0.914 179.143631 0.625 181.122849 3.556 185.132812 1.157 187.148468 3.588 189.164398 1.672 191.144028 0.69 195.13858 1.746 199.148529 2.937 201.164169 1.535 203.179947 1.286 205.15979 0.551 213.164322 3.69 213.186142 0.472 215.179871 0.45 227.180054 1.067 229.195251 0.753 231.174911 0.678 241.196182 0.507 257.226746 2.381 269.227234 6.457 274.254425 0.818 286.253845 13.453 287.237244 1.881 304.264221 100.0 322.274536 33.738998 END IONS BEGIN IONS TITLE=CCMSLIB00010137659 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137659 SCANS=7935 43.017899 0.741 67.054382 0.808 79.054237 0.897 81.069824 3.941 93.069824 1.707 95.085419 7.731 105.069969 1.225 107.085449 6.269 109.101173 3.999 111.080254 0.91 119.085823 1.498 121.101089 3.972 123.116745 1.488 125.0961 2.647 133.101105 1.708 135.116898 1.754 145.101196 0.877 147.116745 4.108 149.132523 4.439 159.116745 1.847 161.132492 5.449 163.111694 1.489 163.148178 5.484 173.132919 1.979 173.518494 0.918 173.531113 0.895 175.148254 2.488 177.16394 1.281 181.122375 2.281 187.147797 1.088 195.138123 0.905 199.147736 1.263 201.16452 0.742 213.16394 1.684 257.226807 1.687 269.226868 3.795 286.253204 5.402 287.237335 1.725 304.263672 76.263 322.274048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137660 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137660 SCANS=7936 41.038525 2.819 43.017761 7.746 43.054218 1.128 53.038471 1.864 55.017681 1.847 55.054077 20.384001 56.049332 2.163 57.033356 1.527 57.069633 1.72 65.038422 2.107 67.054016 48.150002 67.058212 1.0 69.033241 1.198 69.069656 11.355 77.038376 2.646 79.054001 57.853001 81.069672 61.499001 81.074928 1.069 82.064995 1.37 83.048958 2.788 83.085327 3.975 91.054016 35.026001 93.069672 57.262001 95.048958 5.831 95.085327 100.0 95.091805 1.398 96.080437 0.815 97.064644 1.957 97.100914 2.005 105.04438 1.06 105.069702 40.626999 107.085327 78.102997 107.092598 1.082 109.064629 4.956 109.092567 0.807 109.100998 19.482 111.080643 1.01 117.06974 3.93 119.085373 25.812 121.091057 0.816 121.101036 22.09 123.080589 1.081 123.116798 3.317 125.096207 1.882 129.069992 1.431 131.085434 7.221 133.101135 14.749 135.116821 6.595 136.112289 1.241 143.085342 2.829 145.101196 8.166 147.116837 12.609 149.132462 4.723 157.101242 3.066 159.116791 6.444 161.132446 8.566 163.14801 1.84 171.117249 1.833 173.132935 3.319 175.148499 1.854 185.132553 1.053 187.148148 1.575 199.14772 0.992 213.163773 1.148 286.253174 1.07 304.26535 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010137661 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137661 SCANS=7937 43.018002 1.82 55.054337 1.017 67.054283 4.869 69.069984 1.616 79.054359 5.424 81.069977 13.953 83.049255 0.741 83.085602 1.829 91.054535 1.661 93.069992 9.019 95.085655 30.985001 97.064873 1.315 97.101295 2.511 105.070053 5.493 107.085701 29.806 109.101341 12.578 111.080658 2.419 111.116699 0.479 113.096329 1.191 119.0858 5.88 121.09095 0.478 121.101349 13.968 123.117035 4.524 125.096313 6.029 131.085754 1.425 133.101471 6.867 135.117111 6.734 137.096664 0.635 137.132767 1.127 139.111862 0.477 143.086411 0.55 145.101517 3.835 147.117096 13.2 147.130493 0.63 149.132736 11.548 151.111618 0.637 157.101547 1.092 159.117172 6.213 161.132767 16.542 163.112259 2.153 163.148499 12.198 165.127319 0.763 171.117233 1.1 173.13298 5.079 173.527725 0.638 175.14856 7.364 177.127792 1.504 177.164124 3.335 178.16008 0.914 179.143631 0.625 181.122849 3.556 185.132812 1.157 187.148468 3.588 189.164398 1.672 191.144028 0.69 195.13858 1.746 199.148529 2.937 201.164169 1.535 203.179947 1.286 205.15979 0.551 213.164322 3.69 213.186142 0.472 215.179871 0.45 227.180054 1.067 229.195251 0.753 231.174911 0.678 241.196182 0.507 257.226746 2.381 269.227234 6.457 274.254425 0.818 286.253845 13.453 287.237244 1.881 304.264221 100.0 322.274536 33.738998 END IONS BEGIN IONS TITLE=CCMSLIB00010137662 PEPMASS=322.274 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=MCE-DRUG NAME=rosiptor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1 INCHIAUX=MDEJTPWQNNMAQF-BVMLLJBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137662 SCANS=7938 43.017899 0.741 67.054382 0.808 79.054237 0.897 81.069824 3.941 93.069824 1.707 95.085503 7.731 105.069969 1.225 107.085503 6.269 109.101173 3.999 111.080254 0.91 119.085823 1.498 121.101212 3.972 123.116745 1.488 125.0961 2.647 133.101105 1.708 135.116898 1.754 145.101196 0.877 147.116852 4.108 149.132553 4.439 159.116745 1.847 161.132492 5.449 163.111694 1.489 163.14827 5.484 173.132919 1.979 173.518494 0.918 175.148392 2.488 177.16394 1.281 181.122375 2.281 187.147797 1.088 195.138123 0.905 199.147736 1.263 201.16452 0.742 213.16394 1.684 257.226807 1.687 269.226868 3.795 286.253204 5.402 287.237335 1.725 304.263672 76.263 322.274048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137663 PEPMASS=389.208 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=MCE-DRUG NAME=CC-401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137663 SCANS=7939 41.026058 0.324 41.038586 2.317 42.03384 0.337 43.054268 0.069 43.243862 0.394 43.246304 0.538 44.049438 3.903 53.002079 0.334 53.03857 0.245 54.010029 0.105 54.033817 0.14 55.017849 0.084 55.054138 4.734 56.049412 12.688 56.052086 0.051 56.054314 0.156 58.065006 3.967 65.038559 0.053 67.041565 0.162 67.054062 0.651 68.049355 0.085 69.057281 0.053 69.069702 9.745 69.073814 0.123 69.076439 0.208 70.064934 1.12 80.04937 0.183 81.057205 0.139 82.064987 0.556 83.072685 0.315 83.085266 0.38 84.080551 14.934 84.086174 0.239 84.089577 0.222 85.088341 3.182 85.094589 0.123 86.096169 0.686 91.054085 0.158 97.088409 0.387 98.096214 0.263 104.0494 0.06 110.096291 1.872 112.093369 0.398 112.101944 0.058 112.107285 0.467 112.111893 100.0 112.115509 0.881 112.119408 1.692 112.126045 1.125 112.129974 0.92 112.13546 0.341 112.140221 0.17 132.055634 0.078 136.97438 0.195 138.96991 0.13 149.704056 0.068 149.711548 0.092 149.713577 0.229 149.716721 0.254 149.719452 0.136 149.72702 0.086 154.984863 0.139 159.06636 0.078 173.515244 0.117 173.521301 0.153 173.524017 0.174 173.526657 0.142 173.533356 0.117 221.070969 0.125 234.078934 0.055 235.086823 0.358 236.094528 0.59 276.114014 0.401 276.124268 0.078 278.104218 0.124 289.096497 0.166 304.120026 2.47 387.193237 0.145 389.208313 26.344999 389.324707 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010137664 PEPMASS=389.208 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=MCE-DRUG NAME=CC-401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137664 SCANS=7940 41.038525 1.267 42.033798 0.255 43.243862 0.394 43.246304 0.538 44.049381 3.903 53.002071 0.334 55.054066 4.734 56.049332 6.695 56.054314 0.156 58.064953 3.967 67.053978 0.651 69.069633 9.745 69.073814 0.123 69.076439 0.208 70.064896 1.12 82.064903 0.556 83.072662 0.315 83.085205 0.38 84.080513 14.934 84.086174 0.239 84.089577 0.222 85.088341 3.182 85.094589 0.123 86.096169 0.686 97.088341 0.387 98.096123 0.263 110.096214 1.438 112.093369 0.398 112.111839 100.0 112.119705 1.692 112.126045 1.125 112.129974 0.92 112.13546 0.341 112.140221 0.17 136.97438 0.195 138.96991 0.13 154.984863 0.139 173.515244 0.117 173.520279 0.153 173.526474 0.142 173.533356 0.117 235.087036 0.358 236.094711 0.59 276.115387 0.382 278.104218 0.124 289.096741 0.166 304.120148 2.47 387.193237 0.145 389.208313 26.344999 389.324707 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010137665 PEPMASS=389.208 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=MCE-DRUG NAME=CC-401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137665 SCANS=7941 41.038513 2.019 42.033798 0.406 44.049381 6.221 53.002071 0.533 55.054066 7.545 56.049324 10.672 56.054314 0.248 58.064945 6.323 67.053993 1.038 69.069626 15.532 69.073814 0.195 69.076439 0.331 70.064896 1.785 82.06488 0.886 83.072632 0.501 83.085175 0.606 84.080505 23.802999 84.086151 0.381 84.089577 0.353 85.088333 5.072 85.094589 0.197 86.096123 1.013 97.088303 0.616 98.096146 0.418 110.096199 2.292 112.111855 100.0 112.119644 1.49 112.126053 1.313 112.129944 0.887 112.135422 0.383 136.974533 0.307 173.520279 0.244 235.087067 0.571 236.094757 0.94 276.11557 0.394 289.097351 0.263 304.120209 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010137666 PEPMASS=389.208 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=MCE-DRUG NAME=CC-401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137666 SCANS=7942 43.243862 1.496 43.246304 2.041 112.111465 39.733002 112.120392 0.895 112.125351 0.728 173.515244 0.446 173.533356 0.443 304.1185 0.73 389.208221 100.0 389.324707 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010137667 PEPMASS=389.208 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=MCE-DRUG NAME=CC-401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137667 SCANS=7943 41.038555 0.413 44.049385 1.771 55.05407 1.783 56.049351 2.764 58.064964 1.969 67.05394 0.253 69.069641 5.338 70.064896 0.516 82.064995 0.163 83.072731 0.143 83.085266 0.206 84.080536 7.264 84.08622 0.125 85.088356 3.119 86.096207 0.686 97.088417 0.172 98.0961 0.212 110.09623 1.046 112.093369 0.398 112.11187 100.0 112.119644 1.692 112.12616 1.125 112.129997 0.92 112.135483 0.341 112.140221 0.17 136.974228 0.195 138.96991 0.13 154.984863 0.139 173.526474 0.142 235.08699 0.193 236.094482 0.136 276.115265 0.382 278.104218 0.124 289.096161 0.166 304.12027 2.47 387.193237 0.145 389.209717 1.503 END IONS BEGIN IONS TITLE=CCMSLIB00010137668 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137668 SCANS=7944 42.033833 0.476 44.979385 1.128 45.239521 1.499 45.242065 2.211 51.022945 0.679 54.033821 0.842 56.049469 21.611 75.022873 0.883 76.018066 0.4 77.002129 0.273 89.038467 0.384 91.054169 0.291 95.049049 0.441 96.044281 0.333 98.015053 0.361 99.010338 0.249 99.02285 2.132 100.018082 3.278 105.069717 0.701 107.02903 0.621 109.044716 0.337 113.038307 0.252 116.049339 0.39 117.069649 0.199 118.028664 0.4 119.029045 0.355 119.04908 0.435 119.085625 1.202 120.036865 0.369 120.080833 0.541 121.044662 0.686 122.039963 0.832 126.033752 1.124 126.046333 0.32 127.029053 0.602 127.054123 0.859 128.049377 2.139 129.044586 0.594 130.039749 0.226 130.065048 0.301 131.072845 0.534 132.036865 0.217 133.032196 0.352 133.044724 1.482 133.101135 1.057 134.039978 1.26 134.096436 4.559 135.047821 1.341 136.05574 0.286 137.039719 0.223 137.993347 0.28 138.034851 0.343 139.001144 0.782 140.049362 1.763 144.044312 0.869 144.080856 2.87 145.039566 0.354 145.064713 1.65 145.088364 0.619 146.005859 0.423 146.039978 5.489 146.052551 2.221 146.059982 0.398 147.035217 4.435 147.047775 0.268 147.060364 1.984 148.030426 0.911 148.055618 2.309 148.112503 0.795 149.063492 0.385 149.119995 0.507 149.700134 0.22 149.707703 0.434 149.713745 0.733 149.716003 1.085 149.718521 0.365 149.722153 0.446 149.729889 0.204 150.071274 2.017 152.049896 0.285 153.044647 0.259 153.057297 0.31 154.039871 1.875 154.065002 1.984 155.035095 1.257 155.060242 2.198 157.044769 0.28 157.076218 0.206 158.040009 0.507 158.096451 2.53 159.047852 2.104 160.043076 4.441 160.055557 0.805 161.050858 0.575 161.063431 0.298 161.107422 0.612 162.071533 1.293 164.050522 0.372 165.045746 0.352 166.012131 1.087 171.05545 0.351 172.055786 1.395 172.112289 1.154 173.05098 0.884 173.063797 0.979 173.51561 0.541 173.518097 0.567 173.521683 0.68 173.522461 0.646 173.524765 0.976 173.526642 0.29 173.53009 0.798 174.037064 0.228 174.058823 0.41 174.071426 1.459 175.066666 4.438 176.053528 0.725 176.074539 3.898 177.060944 0.549 177.082291 4.196 178.0121 0.411 179.060623 0.313 180.028 0.811 181.076065 0.319 184.021591 0.626 185.038635 0.195 186.037384 0.549 186.058792 0.398 187.05426 0.308 187.066589 0.525 188.074402 0.599 189.082596 0.709 190.090225 2.505 191.020157 1.65 193.023102 0.241 199.066635 2.892 200.061996 0.59 200.074478 3.636 201.048065 1.065 201.070892 0.525 201.076462 0.283 201.082275 62.310001 201.093399 0.441 202.031952 0.213 202.055252 0.486 202.066269 0.448 202.077545 61.827 202.088684 0.434 204.027908 2.672 204.093124 0.324 205.036026 3.72 205.045013 0.226 206.043716 1.211 207.060532 0.262 208.047104 0.532 208.064285 0.533 211.032608 0.242 212.049713 0.289 214.065414 0.267 215.085571 5.449 216.093506 0.859 218.018005 0.458 219.038879 1.532 220.046661 1.357 221.041595 0.223 221.054443 28.618999 226.04361 0.214 227.072998 0.226 228.060028 0.756 231.038651 0.647 232.046631 4.829 233.054504 14.536 234.062103 0.236 240.080948 0.284 246.050095 1.262 247.057907 0.777 247.066742 0.284 248.065369 44.998001 253.076065 0.375 255.091614 0.324 258.049805 0.805 260.06543 2.396 273.061066 8.793 274.068604 0.978 292.137115 0.813 310.093658 1.861 318.141998 0.945 344.143677 0.528 345.151459 1.489 352.127533 0.832 359.166504 4.606 373.181488 0.732 375.198059 1.59 377.123352 1.967 391.139069 2.436 392.146881 8.258 407.044525 0.617 407.1698 100.0 407.297485 0.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137669 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137669 SCANS=7945 45.239521 1.499 45.242065 2.211 56.049488 3.829 105.069717 0.701 119.085625 1.202 120.080833 0.541 131.072845 0.534 133.101135 1.057 134.096436 4.559 144.080856 2.87 145.088364 0.619 148.112503 0.795 149.119995 0.507 158.096451 2.53 161.107422 0.612 162.071533 1.293 172.056152 0.488 172.112289 1.154 173.063934 0.979 173.51561 0.541 173.518097 0.567 173.520416 0.68 173.53009 0.798 175.066772 0.997 176.053528 0.725 176.074753 2.0 177.060944 0.549 177.082367 1.183 180.028091 0.811 186.037384 0.549 188.074448 0.599 189.082596 0.709 190.090286 2.505 191.020203 1.65 200.074585 3.636 201.047958 0.824 201.082443 35.416 202.055252 0.486 202.077744 30.763 204.028427 0.771 205.036057 3.72 206.043716 1.211 208.047104 0.532 215.085693 5.449 216.093506 0.859 218.018005 0.458 219.038879 1.532 220.046829 0.968 221.054718 12.42 228.060028 0.756 232.046829 3.365 233.054626 9.672 246.050095 1.262 247.058395 0.777 248.065598 31.570999 258.049927 0.805 260.06543 2.396 273.061066 8.793 274.068604 0.978 292.137115 0.813 310.093658 1.861 318.141998 0.945 344.143677 0.528 345.151459 1.489 352.127533 0.832 359.166504 4.606 373.181488 0.732 375.198059 1.59 377.123352 1.967 391.139069 2.436 392.146881 8.258 407.044525 0.617 407.1698 100.0 407.297485 0.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137670 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137670 SCANS=7946 56.049488 10.813 105.069717 1.98 119.085625 3.393 120.080833 1.527 131.072845 1.507 133.101135 2.985 134.096436 12.871 144.080856 8.103 145.088364 1.747 148.112503 2.246 149.119995 1.431 158.096451 7.145 161.107422 1.728 162.071533 3.651 172.056152 1.377 172.112289 3.257 173.063934 2.763 173.51561 1.526 173.520416 1.919 173.53009 2.252 175.066772 2.816 176.053528 2.046 176.074753 5.646 177.060944 1.55 177.082367 3.34 180.028091 2.291 186.037384 1.55 188.074448 1.693 189.082596 2.001 190.090286 7.074 191.020203 4.659 200.074585 10.266 201.047958 2.327 201.082443 100.0 202.055252 1.373 202.077744 86.860001 204.028427 2.178 205.036057 10.504 206.043716 3.421 208.047104 1.502 215.085693 15.385 216.093506 2.425 218.018005 1.294 219.038879 4.326 220.046829 2.732 221.054718 35.067001 228.060028 2.136 232.046829 9.5 233.054626 27.309999 246.050095 3.562 247.058395 2.194 248.065598 89.141998 258.049927 2.274 260.06543 6.764 273.061066 24.826 274.068604 2.76 292.137115 2.297 310.093658 5.255 318.141998 2.668 344.143677 1.49 345.151459 4.203 352.127533 2.348 359.166504 13.004 373.181488 2.068 375.198059 4.49 377.123352 5.554 391.139069 6.877 392.146881 23.318001 407.170258 40.319 END IONS BEGIN IONS TITLE=CCMSLIB00010137671 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137671 SCANS=7947 45.239521 1.499 45.242065 2.211 173.518097 0.567 407.044525 0.617 407.169739 100.0 407.297485 0.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137672 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137672 SCANS=7948 56.049484 10.813 105.069984 1.504 119.085617 3.082 120.080833 1.527 133.100998 2.487 134.09642 12.871 144.080887 8.103 145.088486 1.747 148.112762 1.452 149.119995 1.431 158.09639 7.145 161.10759 1.616 162.071686 3.61 172.056152 1.377 172.11232 1.997 173.063934 2.362 173.520706 1.919 175.066879 2.816 176.053391 2.046 176.07489 5.483 177.082397 2.784 180.028244 2.291 186.037354 1.373 188.074768 1.443 189.082733 1.665 190.09024 6.705 191.020309 4.601 200.074738 8.04 201.082489 100.0 202.055252 1.373 202.077774 86.860001 204.028336 2.178 205.036041 10.504 206.043945 3.255 208.047104 1.502 215.085724 15.385 216.09343 2.343 218.018005 1.294 219.038879 4.326 220.046707 2.732 221.05481 35.067001 228.060532 1.601 232.046906 9.5 233.054672 27.309999 246.050095 3.562 247.058395 2.194 248.065643 89.141998 258.049622 2.274 260.065491 6.764 273.061127 24.826 274.068939 2.76 292.136414 2.297 310.093689 5.255 318.141998 2.668 344.143677 1.49 345.151855 4.203 352.127289 2.348 359.166656 13.004 373.181488 2.068 375.198395 4.49 377.124146 5.554 391.138885 6.877 392.147034 23.318001 407.170319 40.319 END IONS BEGIN IONS TITLE=CCMSLIB00010137673 PEPMASS=407.17 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=MCE-DRUG NAME=NGP555 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137673 SCANS=7949 45.239521 1.499 45.242065 2.211 407.044525 0.617 407.169708 100.0 407.297485 0.726 END IONS BEGIN IONS TITLE=CCMSLIB00010137674 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137674 SCANS=7950 41.267525 0.225 41.519505 0.094 42.033886 0.191 43.017899 0.295 45.275421 0.185 50.015121 0.325 51.022942 10.465 53.038609 1.797 55.054192 0.602 58.065037 1.383 63.022896 1.174 65.038536 0.761 69.069794 0.992 74.015022 0.162 75.022865 0.157 76.030685 0.183 77.038513 3.229 78.046356 0.226 79.054115 1.431 81.069565 0.474 86.015038 0.265 87.022873 0.862 88.03067 0.202 89.038506 1.109 91.054108 3.032 93.069756 0.844 94.041039 0.367 95.049088 20.677999 95.052689 0.12 98.015045 0.328 99.022835 0.111 102.046356 1.233 103.048912 0.098 103.054138 36.962002 103.057587 0.273 103.06134 0.367 103.065933 0.218 104.061989 0.315 105.033539 0.112 105.044678 2.716 105.069778 5.449 107.049034 2.046 109.007187 0.325 109.064613 4.8 110.015053 0.478 111.02285 0.61 113.038498 0.926 115.054169 6.845 116.062065 0.128 117.069824 1.151 118.065041 0.146 118.077667 0.13 119.048988 3.141 119.085434 0.2 121.064659 0.536 122.014969 0.163 123.022781 0.11 123.043854 0.578 124.030777 0.099 126.046295 0.521 128.061981 0.638 131.049057 1.573 131.08551 0.166 132.056839 0.351 133.064697 0.414 133.101105 2.383 135.022964 0.147 137.038544 0.8 137.059692 4.56 138.046417 0.183 139.054169 5.654 140.061981 0.178 141.069824 4.497 143.085342 0.207 145.064682 1.349 146.07251 1.448 147.044006 1.626 149.706314 0.423 149.713562 0.275 149.715454 0.376 149.719147 0.615 149.72879 0.146 149.733658 0.254 150.046356 1.529 151.054276 0.168 152.061996 2.545 153.069809 3.674 161.038559 2.159 161.096085 16.962 162.046402 3.779 163.046143 0.11 163.054184 17.792999 163.06221 0.129 164.053711 0.107 164.062027 17.698999 164.069946 0.122 165.054947 1.652 165.057037 0.142 165.059204 0.196 165.06163 0.724 165.069855 100.0 165.077499 1.189 165.080292 0.262 165.082565 0.106 165.084808 0.107 166.069473 0.232 166.073471 0.107 166.077698 40.220001 166.084 0.126 166.085983 0.321 166.110306 0.23 168.056976 2.271 169.06485 0.768 173.515686 0.306 173.519592 0.391 173.522156 0.381 173.524841 0.504 173.527115 0.17 173.53009 0.351 174.046524 0.16 176.062119 2.636 177.069962 1.054 178.077744 13.755 179.085587 16.315001 180.093658 0.488 181.063705 0.549 181.083481 0.094 181.088898 0.225 181.101227 80.251999 181.10849 0.479 181.110657 0.574 181.113358 0.164 181.115997 0.165 181.131195 0.285 181.139053 0.526 181.149811 0.242 183.08049 0.151 193.002808 4.084 193.101456 0.409 207.101532 0.334 210.029694 0.286 222.029617 1.331 250.060867 0.287 596.220154 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010137675 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137675 SCANS=7951 51.022823 0.509 55.054165 0.753 58.065037 1.731 65.038483 0.35 69.069778 0.537 77.038437 1.067 79.054001 0.577 81.069565 0.593 91.054039 3.795 93.069664 0.449 94.041039 0.459 95.048882 2.147 103.054047 26.961 103.06134 0.459 103.065933 0.273 105.044495 0.353 105.069702 3.306 107.049026 2.561 109.064606 6.007 115.054237 0.703 119.048981 3.931 121.064499 0.306 123.043831 0.724 133.064636 0.518 133.101105 2.196 137.059692 5.707 141.069733 1.768 143.085327 0.259 146.072449 0.567 147.043991 2.035 149.705902 0.529 149.719391 0.769 149.733658 0.318 152.061859 0.319 153.069794 4.599 161.096146 21.231001 165.054993 2.067 165.069977 17.306 166.077744 39.811001 166.110306 0.288 173.515686 0.383 173.519104 0.49 173.524521 0.564 173.53009 0.439 178.077774 1.119 179.085663 8.348 180.093994 0.536 181.063705 0.687 181.101303 100.0 181.131195 0.356 181.139053 0.658 181.149811 0.302 193.002808 5.112 193.101456 0.512 207.101532 0.418 210.029694 0.358 222.029617 1.666 250.060867 0.359 596.220154 3.054 END IONS BEGIN IONS TITLE=CCMSLIB00010137676 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137676 SCANS=7952 51.022823 1.278 55.054089 1.774 58.064949 4.051 65.038483 0.88 69.069672 1.35 77.038338 2.681 79.054001 1.449 81.069489 1.49 91.053963 9.531 93.069664 1.129 94.041039 1.154 95.048866 5.393 103.053978 67.723 103.06134 1.153 103.065933 0.685 105.044495 0.886 105.069618 8.305 107.048943 6.433 109.064529 15.09 115.054047 1.766 119.048897 9.875 121.064499 0.768 123.043831 1.818 133.064682 1.301 133.100998 5.516 137.05957 7.623 141.069717 4.442 146.072449 1.423 147.043793 2.178 149.705902 1.328 149.719391 1.932 149.733658 0.8 152.061859 0.801 153.069733 11.552 161.096039 25.879 165.055771 2.164 165.069916 43.471001 166.077698 100.0 166.110306 0.724 173.515701 0.962 173.53009 1.102 178.077774 2.811 179.085602 20.969999 180.093994 1.346 181.101242 71.796997 193.002731 12.841 193.101318 0.65 222.029953 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010137677 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137677 SCANS=7953 161.096039 16.962 173.519104 2.871 173.524521 3.309 181.101288 100.0 207.101532 2.45 596.220154 17.909 END IONS BEGIN IONS TITLE=CCMSLIB00010137678 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137678 SCANS=7954 55.054234 0.753 58.065121 1.731 69.07 0.266 77.038834 0.262 81.069725 0.266 91.054214 1.585 95.048996 0.329 103.054192 12.548 105.069855 1.733 107.049126 2.119 109.064758 3.209 115.054688 0.297 119.049126 2.376 133.064575 0.313 133.101273 1.33 137.059769 5.707 141.069763 0.613 143.085327 0.259 147.044083 2.035 153.06987 2.985 161.096207 21.231001 165.054672 2.067 165.070175 5.068 166.077835 24.487 173.515671 0.364 179.085754 6.259 181.063705 0.687 181.101318 100.0 181.131195 0.356 181.139053 0.658 181.149811 0.302 193.00293 3.248 193.101532 0.512 210.029694 0.358 222.029556 1.666 250.060867 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010137679 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137679 SCANS=7955 51.022823 1.278 55.054089 1.774 58.064949 4.051 65.038483 0.88 69.069672 1.35 77.038338 2.681 79.054001 1.449 81.069489 1.49 91.053963 9.531 93.069664 1.129 94.041039 1.154 95.048866 5.393 103.053978 67.723 103.06134 1.153 103.065933 0.685 105.044495 0.886 105.069618 8.305 107.048943 6.433 109.064529 15.09 115.054047 1.766 119.048897 9.875 121.064499 0.768 123.043831 1.818 133.064682 1.301 133.100998 5.516 137.05957 7.623 141.069717 4.442 146.072449 1.423 147.043793 2.178 149.705902 1.328 149.719391 1.932 149.733658 0.8 152.061859 0.801 153.069733 11.552 161.096054 25.879 165.055771 2.164 165.069916 43.471001 166.077698 100.0 166.110306 0.724 173.53009 1.102 178.077774 2.811 179.085602 20.969999 180.093994 1.346 181.101242 71.796997 193.002777 12.841 193.101318 0.65 222.029953 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010137680 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137680 SCANS=7956 161.096039 16.962 173.524521 3.309 181.101288 100.0 207.101532 2.45 596.220154 17.909 END IONS BEGIN IONS TITLE=CCMSLIB00010137681 PEPMASS=596.217 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=MCE-DRUG NAME=RGX-104 free Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1 INCHIAUX=ZLJZDYOBXVOTSA-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137681 SCANS=7957 55.054234 0.753 58.065121 1.731 69.07 0.266 77.038834 0.262 81.069725 0.266 91.054214 1.585 95.048996 0.329 103.054199 12.548 105.069855 1.733 107.049126 2.119 109.064758 3.209 115.054688 0.297 119.049126 2.376 133.064575 0.313 133.101273 1.33 137.059784 5.707 141.069763 0.613 143.085327 0.259 147.044083 2.035 153.06987 2.985 161.096207 21.231001 165.054672 2.067 165.07019 5.068 166.077835 24.487 179.085754 6.259 181.063705 0.687 181.101318 100.0 181.131195 0.356 181.139053 0.658 181.149811 0.302 193.00293 3.248 193.101532 0.512 210.029694 0.358 222.029556 1.666 250.060867 0.359 END IONS BEGIN IONS TITLE=CCMSLIB00010137682 PEPMASS=265.101 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=MCE-DRUG NAME=AX20017 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 INCHI=InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17) INCHIAUX=VATFNEMGBRWLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137682 SCANS=7958 41.038654 9.423 42.033901 0.101 44.979424 0.499 45.011951 0.159 45.987209 0.066 46.995064 0.902 51.022991 0.112 53.002129 0.1 53.038616 0.176 54.009861 0.098 54.033875 0.42 55.01815 0.123 55.054253 0.139 56.979404 0.118 58.995033 0.283 59.990273 4.975 60.986515 0.049 61.010578 1.606 62.018349 0.213 63.022903 0.142 63.942326 0.302 63.997726 0.114 65.038582 1.341 67.054222 0.669 68.049553 0.046 68.979309 0.166 69.031334 0.197 69.03344 48.91 69.036583 0.531 69.039993 0.408 69.042145 0.181 70.995003 0.309 77.038589 1.012 78.033798 0.074 78.046402 0.639 79.021027 0.498 79.05423 1.224 80.049454 0.301 80.945 1.947 81.057259 0.098 81.069878 0.585 81.95285 0.247 82.028755 0.183 82.065117 0.218 82.994934 0.116 83.990257 2.58 85.010628 0.135 86.005913 0.184 89.038589 0.215 90.046402 0.105 91.05423 17.917999 91.056808 0.273 92.049377 0.11 92.062073 0.351 93.057312 0.31 93.069885 1.262 94.065102 0.532 95.012833 0.058 95.049149 1.239 96.080696 0.065 97.010674 3.877 98.955589 0.536 99.026337 0.102 99.963417 0.084 102.033852 0.065 102.046417 1.116 103.041603 0.102 103.054237 1.382 104.049484 0.77 105.044739 0.221 105.069916 0.158 106.065163 0.787 107.073051 0.045 108.080803 0.448 109.010658 0.124 109.064865 0.073 110.005928 0.093 110.01844 0.155 111.026321 0.818 112.021545 0.228 112.034073 0.045 113.942665 0.047 115.054253 0.206 116.0495 1.077 116.062019 0.051 116.966057 1.199 117.05732 1.039 117.069946 0.231 118.065147 6.59 118.067169 0.08 118.070053 0.053 119.049217 0.205 119.07299 4.43 120.044411 0.073 121.010628 0.128 121.064842 0.221 122.005913 0.1 122.018547 0.046 123.013824 0.058 123.026299 0.207 124.021561 0.344 125.041985 6.205 125.044273 0.048 125.047386 0.045 126.037231 0.747 126.932785 0.111 126.950615 0.056 127.021263 0.163 128.049484 0.213 128.061981 0.065 129.069824 0.106 130.041122 0.146 130.065186 0.396 131.072983 0.772 131.085541 0.14 132.080765 0.115 133.101227 0.093 134.018494 0.583 134.060089 0.048 135.026352 5.448 136.021622 0.478 136.075745 0.182 137.029465 0.56 137.042038 0.177 138.000839 0.097 141.069901 0.26 142.032196 0.051 142.077682 0.153 142.950378 0.313 143.073013 0.215 144.080811 0.744 144.943344 0.061 144.961075 0.119 145.010757 0.125 145.088593 0.107 146.060089 0.608 146.958954 0.281 147.026291 0.29 147.068039 0.12 148.021622 0.103 149.029419 0.987 149.042435 0.053 149.705658 0.071 149.707748 0.139 149.714157 0.145 149.716049 0.233 149.71994 0.098 149.723053 0.159 149.72963 0.048 150.037247 1.878 151.045074 1.06 151.057648 0.118 152.016495 0.555 152.052902 3.371 153.036911 0.135 154.032196 0.725 154.065109 0.063 154.068497 0.155 156.011337 0.066 158.096497 0.929 158.963501 0.057 159.013763 0.105 159.067947 0.193 159.10434 1.797 160.021637 0.199 162.037308 0.792 163.021332 3.16 163.045074 0.123 164.016586 0.08 164.052979 0.231 165.024506 0.384 165.073471 0.103 166.032272 0.087 167.072983 0.048 168.08078 0.112 169.088837 0.058 172.021652 0.064 172.075882 0.072 173.029495 0.124 173.523987 0.106 173.526047 0.067 174.03743 0.326 175.057846 0.499 176.052933 0.142 176.969666 0.809 176.973068 0.259 177.024475 0.618 177.060867 0.245 177.073639 0.142 178.032303 5.795 178.068741 0.075 179.040131 0.133 179.06395 0.091 180.028015 0.074 180.033295 0.086 180.035721 0.168 180.038483 0.553 180.040634 0.449 180.047928 74.640999 180.055328 0.408 180.057449 0.512 180.059891 0.195 180.06279 0.103 180.084305 0.152 181.03186 0.063 182.02742 0.081 184.034317 0.173 186.037323 0.275 186.091553 0.219 186.940155 0.38 186.954025 0.285 186.957886 0.2 187.045303 0.123 187.09935 0.422 188.053055 0.092 190.03241 0.054 190.06868 0.051 192.048035 0.473 192.084366 2.416 197.074493 0.865 200.053055 0.068 202.032776 0.055 202.068802 0.437 204.047928 0.197 204.084427 0.062 204.964844 2.34 205.055786 0.477 206.027344 0.66 206.063675 4.569 214.086853 0.085 220.042999 0.33 220.066681 0.141 220.079346 21.535 220.089218 0.159 220.091919 0.164 220.095367 0.064 223.94458 0.196 224.074387 0.083 230.063919 0.188 248.013885 0.354 248.027679 0.368 248.037643 0.072 248.046082 0.113 248.051834 0.888 248.054672 0.244 248.058929 0.54 248.062302 0.538 248.074326 100.0 248.086349 0.237 248.089447 0.649 248.093872 0.191 248.097977 0.193 248.106705 0.058 248.122726 0.205 248.135101 0.323 264.96817 0.295 265.100983 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010137683 PEPMASS=265.101 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=MCE-DRUG NAME=AX20017 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 INCHI=InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17) INCHIAUX=VATFNEMGBRWLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137683 SCANS=7959 41.038475 3.88 53.002029 0.19 54.009735 0.186 55.017731 0.233 59.990044 0.275 61.010429 1.319 62.018986 0.259 69.033234 36.777 69.037567 0.866 69.039993 0.771 69.042145 0.342 79.020927 0.942 79.054016 0.313 80.944702 0.35 91.05394 1.131 93.069565 0.448 103.054047 0.341 111.026115 0.262 116.965988 2.267 118.064903 1.725 119.072739 1.323 125.041801 2.087 135.026215 1.536 142.950378 0.459 146.059967 0.407 149.707748 0.263 149.72316 0.3 150.037109 0.326 151.044662 0.397 152.05275 2.364 159.104263 0.407 162.037201 0.437 163.021179 2.013 176.969879 0.287 176.972244 0.49 178.032333 1.667 180.047913 44.641998 180.084564 0.286 186.940094 0.719 186.957245 0.353 192.048477 0.327 192.084549 1.033 197.074554 1.077 204.965118 3.348 205.055283 0.229 206.027206 0.337 206.064041 1.282 220.079575 5.197 223.94458 0.371 248.013885 0.669 248.027679 0.696 248.051941 1.679 248.074524 100.0 248.122726 0.388 248.135101 0.61 264.96817 0.558 265.100983 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010137684 PEPMASS=265.101 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=MCE-DRUG NAME=AX20017 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 INCHI=InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17) INCHIAUX=VATFNEMGBRWLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137684 SCANS=7960 41.038475 8.692 53.002029 0.425 54.009735 0.416 55.017731 0.522 59.990044 0.616 61.01041 2.954 62.018242 0.58 69.033218 82.382004 69.037567 1.94 69.039993 1.727 69.042145 0.765 79.020927 2.11 79.054016 0.7 80.944702 0.783 91.05394 2.533 93.069565 1.003 103.054047 0.763 111.026115 0.587 116.965988 5.078 118.064903 3.864 119.072739 2.964 125.041801 4.674 135.026215 3.441 142.950363 0.663 146.059967 0.912 150.037109 0.731 151.044662 0.889 152.05275 5.295 159.104263 0.912 162.037201 0.979 163.021179 4.51 176.972244 1.097 178.032333 3.735 180.047897 100.0 180.084564 0.642 192.048477 0.732 192.084549 2.314 205.055283 0.514 206.027206 0.756 206.06395 2.871 220.079605 2.731 248.074997 1.337 END IONS BEGIN IONS TITLE=CCMSLIB00010137685 PEPMASS=265.101 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=MCE-DRUG NAME=AX20017 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 INCHI=InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17) INCHIAUX=VATFNEMGBRWLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137685 SCANS=7961 62.02002 0.185 69.034111 0.259 180.048218 1.66 186.94014 0.719 186.957245 0.353 197.074371 0.781 204.965073 3.043 220.079498 1.923 223.94458 0.371 248.014008 0.669 248.027603 0.696 248.05188 1.679 248.074493 100.0 248.122757 0.388 248.134918 0.61 264.96817 0.558 265.10141 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010137686 PEPMASS=265.101 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=MCE-DRUG NAME=AX20017 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 INCHI=InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17) INCHIAUX=VATFNEMGBRWLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137686 SCANS=7962 61.010487 0.462 69.033615 0.759 142.950394 0.507 149.707748 0.29 149.72316 0.331 176.969879 0.316 180.047989 5.097 186.939972 0.325 197.074692 1.188 204.965149 3.694 206.064346 0.433 220.079605 5.735 248.013763 0.727 248.027786 0.626 248.052002 1.568 248.07457 100.0 248.122696 0.397 248.135315 0.585 265.099884 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010137687 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137687 SCANS=7963 42.033943 0.195 45.268894 0.035 45.520916 0.066 49.276882 0.065 51.023003 0.263 52.018211 0.503 53.038662 0.12 54.034004 0.026 56.273678 0.114 56.276031 0.244 63.022961 0.03 65.038628 0.438 66.04641 0.033 67.054283 0.039 68.04953 0.131 75.022896 0.343 76.01815 0.128 76.030716 0.03 77.038597 0.502 78.033852 0.277 78.046417 0.09 79.02906 0.045 79.041687 0.054 79.054268 0.316 80.049522 0.208 81.057373 0.026 81.06945 0.061 88.030762 0.061 89.038589 0.078 90.046425 0.074 91.05426 0.196 92.049522 0.581 93.057358 0.486 94.065163 0.251 95.049164 0.937 96.044411 0.278 97.039642 0.504 99.022865 0.065 100.018158 0.05 101.038551 0.039 102.033836 0.314 102.04641 0.283 103.02906 0.105 103.041641 0.032 103.05426 0.383 104.049522 1.381 105.044746 0.496 105.057312 0.088 106.065201 0.24 107.073013 0.773 110.060104 0.138 113.038589 0.067 114.046425 0.321 115.041718 0.045 115.05426 0.585 116.049553 0.196 116.06221 0.039 117.057358 0.606 117.069916 0.101 118.06517 0.625 119.049149 0.15 119.060425 0.374 120.044403 0.378 120.080948 0.032 121.039665 0.054 122.060074 0.272 125.038582 0.226 125.047226 0.048 126.04641 0.447 127.041664 0.041 127.054237 1.343 128.0495 0.637 128.062103 4.002 129.044724 1.942 129.057327 0.587 129.069916 1.525 130.039993 0.686 130.065186 1.311 131.06044 0.07 131.073013 2.147 132.057007 0.177 132.068298 0.395 132.080841 0.103 133.063492 0.098 133.076172 0.073 134.060181 0.089 137.038605 0.072 138.033951 0.035 139.041763 0.04 139.054245 0.276 140.049515 1.007 140.061996 0.047 141.057388 2.324 141.069916 0.153 142.052597 0.158 142.065201 0.782 142.077805 0.065 143.04924 0.073 143.06044 0.093 143.073044 0.474 143.085602 0.165 144.080856 0.54 145.064819 2.022 145.068192 0.033 145.076111 0.083 145.088776 0.032 146.060059 0.33 146.07132 0.361 146.096512 0.038 147.055374 0.108 148.050476 0.081 149.707245 0.049 149.71254 0.081 149.715118 0.137 149.717911 0.108 149.71994 0.057 149.723175 0.06 149.731552 0.029 150.046448 0.076 150.055054 0.058 151.041718 0.065 152.049515 0.37 152.062119 0.752 153.044754 0.119 153.057312 0.729 153.069916 0.311 154.040009 0.034 154.053009 0.042 154.057663 0.087 154.061935 0.126 154.065125 11.922 154.067978 0.178 154.071945 0.106 155.060394 1.455 155.072968 5.427 156.044586 0.027 156.055618 3.438 156.068253 0.862 156.080841 2.476 157.052307 0.073 157.076111 0.209 157.088684 0.378 158.060379 0.055 158.083939 0.22 158.096619 0.032 160.076019 0.057 164.04953 0.201 165.057434 0.106 166.052704 0.315 166.065247 0.296 167.060532 0.434 167.07309 0.762 168.06842 0.202 168.080933 1.687 169.065002 0.158 169.076202 0.659 169.088776 0.859 170.060165 0.44 170.084076 0.698 170.096588 2.19 171.055389 0.034 171.091736 0.079 172.076004 0.041 173.078796 0.144 173.082291 8.96 173.09108 0.056 173.094894 0.067 173.515686 0.075 173.518219 0.084 173.522263 0.098 173.524475 0.105 173.529556 0.065 174.066406 0.848 177.05748 0.064 178.052826 0.037 178.065308 0.379 179.060532 1.593 179.073151 0.166 180.055801 0.058 180.068359 0.729 180.080963 0.937 181.064072 0.035 181.06665 0.103 181.068726 0.061 181.072479 0.197 181.076141 16.205999 181.083588 0.087 181.0858 0.088 181.088562 0.765 182.060486 0.135 182.07164 0.074 182.074402 0.209 182.076645 0.106 182.080429 0.267 182.083969 33.573002 182.092239 0.267 182.093521 0.234 182.096115 0.119 182.09903 0.042 182.10701 0.029 182.11235 0.031 183.067993 0.103 183.087555 0.028 183.091782 0.096 184.075912 0.802 184.099808 0.035 185.071121 0.06 191.06044 0.056 192.068268 0.232 193.076202 0.163 194.060287 0.036 194.084015 0.212 195.08136 0.057 195.091843 6.983 195.102371 0.042 196.075897 0.059 196.099625 5.293 196.105072 0.031 197.084015 0.058 197.090439 0.048 197.093658 0.068 197.096695 0.163 197.098846 0.139 197.107407 25.809999 197.115997 0.126 197.118103 0.202 197.121124 0.055 197.124115 0.03 198.091507 0.712 199.086792 0.116 207.068253 0.029 207.091751 0.03 208.075989 0.147 209.07132 0.714 210.079102 0.576 223.086914 0.203 224.094833 0.092 225.03508 0.09 225.050201 0.286 225.060486 0.193 225.063873 0.058 225.071289 0.054 225.074097 0.098 225.081741 0.172 225.085464 0.226 225.089371 0.502 225.092026 0.483 225.102371 100.0 225.112747 0.432 225.115601 0.727 225.119278 0.261 225.122894 0.145 225.126678 0.13 225.130096 0.037 225.137527 0.051 225.143921 0.314 225.154495 0.402 225.162292 0.03 225.169006 0.141 225.183365 0.081 226.10582 0.118 397.176727 2.444 END IONS BEGIN IONS TITLE=CCMSLIB00010137688 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137688 SCANS=7964 56.273678 0.235 56.277203 0.208 81.06945 0.125 104.04966 0.187 128.062195 0.136 129.069901 0.438 154.065338 0.336 155.073044 0.463 156.055817 0.171 156.080811 0.575 170.096771 0.718 173.082214 6.676 173.094894 0.138 173.515686 0.153 173.518219 0.173 173.522202 0.188 173.529556 0.134 174.066727 0.202 180.081268 0.357 181.076019 0.474 182.084061 6.573 184.076035 0.27 195.091949 0.659 196.09964 1.344 197.107498 9.969 198.091721 0.249 209.071777 0.228 210.078751 0.286 225.03508 0.184 225.050201 0.589 225.060486 0.396 225.102295 100.0 225.143784 0.644 225.154495 0.826 225.169006 0.289 225.183365 0.166 226.10556 0.136 397.176727 5.024 END IONS BEGIN IONS TITLE=CCMSLIB00010137689 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137689 SCANS=7965 56.273716 0.198 56.277149 0.18 81.06945 0.149 104.04966 0.223 128.062195 0.162 129.069901 0.522 154.065338 0.401 155.073044 0.553 156.055817 0.204 156.080811 0.686 170.096771 0.857 173.082382 5.221 173.518356 0.207 173.522202 0.225 174.066727 0.241 180.081268 0.426 181.076019 0.565 182.084061 7.839 184.076035 0.322 195.091949 0.786 196.09964 1.603 197.107498 11.89 198.091721 0.297 209.071777 0.272 210.078751 0.341 225.035278 0.184 225.050262 0.702 225.060806 0.473 225.102509 100.0 225.144272 0.574 225.154709 0.777 225.169052 0.27 225.183533 0.144 226.105469 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010137690 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137690 SCANS=7966 56.273647 0.235 56.277245 0.208 173.082123 6.676 173.094894 0.138 173.515045 0.125 173.518066 0.159 225.034958 0.184 225.050049 0.589 225.060272 0.37 225.102127 100.0 225.143494 0.644 225.154358 0.826 225.168961 0.289 225.183243 0.166 226.105652 0.136 397.175812 0.302 END IONS BEGIN IONS TITLE=CCMSLIB00010137691 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137691 SCANS=7967 56.273678 0.2 173.082199 7.464 173.516205 0.219 173.529556 0.191 225.035019 0.198 225.050323 0.639 225.060287 0.401 225.102249 100.0 225.143692 0.694 225.154434 0.816 225.169037 0.283 397.176788 7.182 END IONS BEGIN IONS TITLE=CCMSLIB00010137692 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137692 SCANS=7968 56.273716 0.198 56.277149 0.18 104.04966 0.223 128.062195 0.162 129.069901 0.522 154.065338 0.401 155.073044 0.553 156.055817 0.204 156.080811 0.686 170.096771 0.857 173.082397 5.221 173.518356 0.207 174.066727 0.241 180.081268 0.426 181.076019 0.565 182.084045 7.839 184.076035 0.322 195.091949 0.786 196.09964 1.603 197.107498 11.89 198.091721 0.297 209.071777 0.272 210.078751 0.341 225.035278 0.184 225.050262 0.702 225.060806 0.473 225.102509 100.0 225.144272 0.574 225.154709 0.777 225.169052 0.27 225.183533 0.144 226.105469 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010137693 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137693 SCANS=7969 56.273647 0.235 56.277245 0.208 173.082123 6.676 173.094894 0.138 173.515045 0.125 225.034958 0.184 225.050049 0.589 225.060272 0.37 225.102112 100.0 225.143494 0.644 225.154358 0.826 225.168961 0.289 225.183243 0.166 226.105652 0.136 397.175812 0.302 END IONS BEGIN IONS TITLE=CCMSLIB00010137694 PEPMASS=397.177 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=MCE-DRUG NAME=1243244-14-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137694 SCANS=7970 56.273678 0.2 173.082199 7.464 173.516205 0.219 225.035019 0.198 225.050323 0.639 225.060287 0.401 225.102234 100.0 225.143692 0.694 225.154434 0.816 225.169037 0.283 397.176788 7.182 END IONS BEGIN IONS TITLE=CCMSLIB00010137695 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=MCE-DRUG NAME=BMS-707035 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137695 SCANS=7971 51.022934 0.111 55.05405 0.117 57.013519 17.976999 59.029167 6.059 62.015102 0.444 63.022926 8.849 64.018127 0.056 65.038582 0.159 66.033798 0.102 73.04483 0.071 81.013489 0.656 82.028687 0.055 83.029106 37.872002 83.03138 0.504 83.033852 0.076 89.038536 3.437 90.033775 0.127 93.044632 0.142 104.049362 0.41 107.029251 0.093 109.034035 0.06 109.036545 0.133 109.039078 0.203 109.044647 100.0 109.047134 1.267 109.049141 0.816 109.05262 1.017 109.057831 1.102 109.061707 0.758 109.067268 0.292 118.039871 0.07 119.047646 0.076 129.044724 0.052 131.060287 0.707 132.06813 0.588 145.050873 0.056 149.070908 0.07 149.711044 0.08 149.713043 0.214 149.716125 0.36 149.719482 0.163 153.044617 0.094 155.060364 0.126 156.055511 0.088 157.06337 0.071 158.071091 0.1 159.066467 0.103 173.517181 0.13 173.521545 0.094 173.523987 0.2 173.526505 0.165 180.055771 0.277 182.071228 0.072 183.066635 0.177 194.071426 0.092 205.05098 0.091 207.066574 0.455 208.074158 0.058 221.082535 0.39 232.061905 0.233 233.069809 0.076 234.077576 0.328 246.077744 0.062 248.093094 0.104 260.093445 0.089 261.101135 0.219 273.088806 0.77 274.096283 0.4 275.10437 5.719 276.065369 0.13 291.099426 1.13 303.122925 0.087 304.06015 0.198 333.074097 0.123 333.120941 5.43 368.105011 0.141 411.113312 3.7 END IONS BEGIN IONS TITLE=CCMSLIB00010137696 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=MCE-DRUG NAME=BMS-707035 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137696 SCANS=7972 55.05405 0.163 57.013508 0.168 63.022903 0.171 83.028831 2.8 89.038254 0.221 109.044464 100.0 109.052826 1.423 109.057915 1.542 109.061707 1.06 109.067268 0.409 173.517181 0.182 173.527222 0.231 180.055984 0.21 221.082886 0.545 232.061951 0.326 261.101349 0.306 273.088959 1.077 274.096222 0.56 275.104553 8.0 276.065369 0.182 291.099884 1.581 304.060272 0.277 333.074097 0.173 333.121033 7.596 368.105011 0.197 411.113312 5.177 END IONS BEGIN IONS TITLE=CCMSLIB00010137697 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=MCE-DRUG NAME=BMS-707035 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137697 SCANS=7973 55.05405 0.163 57.013508 0.169 63.022903 0.171 83.028816 2.807 89.038254 0.222 109.044411 100.0 109.053474 1.203 109.057938 1.545 109.061646 1.062 109.067146 0.41 173.527222 0.232 180.055984 0.211 221.082886 0.546 232.061951 0.327 261.101349 0.307 273.088867 1.079 274.096222 0.561 275.104401 8.019 276.065369 0.182 291.099182 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010137698 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=MCE-DRUG NAME=BMS-707035 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137698 SCANS=7974 83.028984 0.251 109.044655 100.0 109.052216 1.423 109.058105 1.195 109.061813 0.813 109.067398 0.368 173.517181 0.182 273.089539 0.187 275.10498 3.591 291.100159 1.581 304.060272 0.277 333.121918 4.54 411.114349 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010137699 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=MCE-DRUG NAME=BMS-707035 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137699 SCANS=7975 109.04425 100.0 109.052902 1.849 109.057701 1.944 109.061684 0.961 275.104095 0.829 291.099152 0.401 333.074097 0.257 333.120514 11.301 368.105011 0.293 411.113251 7.701 END IONS BEGIN IONS TITLE=CCMSLIB00010137700 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137700 SCANS=7976 54.565388 0.586 55.017815 7.383 55.054199 1.277 56.049423 2.444 67.054146 0.541 80.049416 0.276 82.064987 1.071 84.044243 1.776 84.080536 23.823 84.086357 0.648 109.044502 1.216 138.091187 12.851 149.699417 0.265 149.709412 0.341 149.712265 1.13 149.713745 1.479 149.716415 2.255 149.720871 0.525 149.724564 0.659 150.055222 0.713 173.517029 0.715 173.522339 0.933 173.525436 1.159 173.528625 0.668 175.050308 2.361 180.00119 0.878 186.05899 0.84 198.011734 2.916 207.012131 0.633 211.054428 0.28 212.062332 0.268 213.069977 1.062 220.020096 0.641 220.050659 0.413 221.027847 1.03 222.011963 0.254 225.023163 0.376 231.012131 0.421 235.990494 0.834 236.998108 0.554 240.056854 1.1 241.064774 0.869 246.023056 0.353 247.030975 0.278 248.038681 3.366 248.045593 0.324 249.022079 0.245 256.027313 1.218 258.022858 0.336 259.030853 1.751 261.993622 0.74 263.001343 9.97 269.059631 0.723 274.018158 1.967 275.025909 0.959 276.033783 15.95 284.022308 2.199 284.083405 2.718 289.988678 1.377 290.99646 5.371 299.046295 0.68 300.053101 0.531 303.020538 0.841 304.028687 18.416 318.991119 14.504 319.998138 1.319 326.025909 1.619 334.014343 1.474 337.989594 3.319 338.997131 8.804 346.013153 0.979 354.020752 100.0 354.122803 0.735 366.019562 0.785 408.03183 3.557 491.104523 21.271 END IONS BEGIN IONS TITLE=CCMSLIB00010137701 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137701 SCANS=7977 54.565388 0.586 55.01775 5.081 55.054188 1.277 56.049404 2.444 67.054108 0.541 82.064896 0.908 84.044128 1.776 84.080505 23.823 84.086357 0.648 109.044502 1.216 138.090988 9.601 150.055222 0.713 173.517029 0.715 173.525635 1.159 173.528625 0.668 175.050308 2.361 235.990494 0.693 240.056747 1.032 248.038864 0.944 263.001343 9.97 269.059753 0.723 275.025757 0.522 276.033844 15.95 284.022308 2.199 284.083405 2.718 289.988464 1.377 290.99649 5.371 299.046295 0.68 300.053101 0.531 304.028656 18.416 318.991119 14.504 319.998138 1.319 326.025909 1.619 334.014343 1.474 337.989594 3.319 338.997131 8.804 346.013153 0.979 354.020752 100.0 354.122803 0.735 366.019562 0.785 408.031921 3.557 491.104523 21.271 END IONS BEGIN IONS TITLE=CCMSLIB00010137702 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137702 SCANS=7978 55.017822 11.949 55.054188 3.003 56.049458 5.749 67.054108 1.272 82.064896 2.136 84.044258 4.167 84.080658 56.023998 109.044861 1.616 138.091278 7.956 150.055222 1.677 173.516754 1.681 173.528625 1.571 175.050308 5.553 235.990494 1.63 240.056747 2.428 248.038864 2.22 263.001404 23.447001 269.059753 1.701 275.025757 1.229 276.033844 37.509998 284.022308 5.172 284.083405 6.393 289.988464 3.238 290.996582 12.631 299.046295 1.599 300.053101 1.249 304.028687 43.307999 318.991119 34.109001 319.998138 3.103 326.025421 3.808 334.014343 3.466 337.989594 7.806 338.99704 20.705 354.020782 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137703 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137703 SCANS=7979 54.565388 2.756 84.080589 2.611 138.09082 9.035 173.517349 2.834 354.020569 32.806999 491.104523 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137704 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137704 SCANS=7980 55.017555 1.957 56.04924 0.808 84.044006 1.776 84.08033 19.771 84.086357 0.648 109.044296 1.216 138.090912 9.601 173.525635 1.159 263.000946 1.45 276.033752 1.085 290.995728 0.744 304.028595 3.778 318.991058 2.939 326.026733 0.98 334.014313 1.048 338.997253 4.952 346.013153 0.979 354.020721 100.0 354.122803 0.735 366.019562 0.785 408.031921 3.557 END IONS BEGIN IONS TITLE=CCMSLIB00010137705 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137705 SCANS=7981 55.017822 11.949 55.054188 3.003 56.049458 5.749 67.054108 1.272 82.064896 2.136 84.044258 4.167 84.080658 56.023998 109.044861 1.616 138.091278 7.956 150.055222 1.677 173.528625 1.571 175.050308 5.553 235.990494 1.63 240.056747 2.428 248.038864 2.22 263.001404 23.447001 269.059753 1.701 275.025757 1.229 276.033844 37.509998 284.022308 5.172 284.083405 6.393 289.988464 3.238 290.996582 12.631 299.046295 1.599 300.053101 1.249 304.028687 43.307999 318.991119 34.109001 319.998138 3.103 326.025421 3.808 334.014343 3.466 337.989594 7.806 338.99704 20.705 354.020782 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137706 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137706 SCANS=7982 54.565388 2.756 84.080589 2.611 138.09082 9.035 173.517471 2.834 354.020569 32.806999 491.104492 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137707 PEPMASS=491.105 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=MCE-DRUG NAME=Poziotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137707 SCANS=7983 55.017555 1.957 56.04924 0.808 84.044006 1.776 84.08033 19.771 84.086357 0.648 109.044296 1.216 138.090912 9.601 173.526215 1.159 263.000946 1.45 276.033752 1.085 290.995728 0.744 304.028595 3.778 318.991058 2.939 326.026733 0.98 334.014313 1.048 338.997253 4.952 346.013153 0.979 354.020691 100.0 354.122803 0.735 366.019562 0.785 408.031921 3.557 END IONS BEGIN IONS TITLE=CCMSLIB00010137708 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137708 SCANS=7984 42.033886 1.256 43.04171 0.822 44.013138 2.614 44.049526 0.554 44.516209 0.112 44.768135 0.126 46.028736 0.081 48.900894 1.098 48.90379 0.894 50.015148 1.037 51.022972 1.06 52.01823 0.155 52.030796 0.121 53.002262 0.084 53.026108 0.086 54.033852 4.419 55.017853 22.448 58.02869 0.58 58.513168 0.084 58.519032 0.103 61.007404 0.079 62.015156 0.506 63.022934 12.653 65.026024 0.822 65.038544 1.497 65.266769 0.08 65.517639 0.144 66.033852 0.14 67.01786 0.846 68.013046 0.275 68.049416 0.076 69.044701 0.671 69.769432 0.21 70.028694 2.397 71.036537 0.909 72.044289 4.165 73.024178 0.148 73.028343 9.563 74.015091 3.675 75.022919 1.693 76.030739 2.387 77.038567 1.413 78.046402 0.471 81.02095 0.177 81.044632 1.013 82.028687 11.893 82.030914 0.198 82.052437 0.573 83.012672 4.151 83.036407 0.465 86.015099 0.552 87.022919 6.878 88.030746 0.417 89.038544 3.527 90.03376 0.38 90.046432 0.297 91.054184 0.109 95.049133 1.14 96.031891 0.098 97.039627 0.905 98.015106 5.821 98.023643 1.662 99.010307 0.597 99.022926 2.125 99.031471 0.288 100.018173 1.126 100.030746 1.616 100.035332 0.331 100.039238 56.833 100.042229 0.777 100.045921 0.237 100.054543 0.23 101.038628 0.124 102.046402 0.753 103.054161 0.197 105.044754 0.259 109.015862 0.077 109.039551 0.352 110.015114 1.176 110.023636 10.582 110.034439 0.136 110.047363 0.701 111.022919 1.18 113.038567 18.26 113.040588 0.162 113.043159 0.127 114.033806 0.151 114.04644 7.244 114.048927 0.093 115.054207 24.266001 115.056473 0.12 115.058914 0.188 116.049461 0.461 116.062073 0.347 117.069824 0.584 118.041412 0.121 118.065109 0.206 119.049042 0.103 122.015114 1.533 123.022926 1.308 124.030777 1.139 125.038574 1.093 126.046417 19.469999 126.048721 0.271 126.051918 0.164 127.04171 0.194 127.050491 0.962 127.054222 1.024 128.049454 0.258 128.062073 4.567 129.033401 0.133 129.044785 0.087 129.057251 0.218 130.041519 0.348 130.065048 0.121 131.049133 0.314 132.057007 1.604 134.015244 0.085 135.022949 0.26 137.038605 0.269 138.033722 0.101 138.040253 0.163 138.046463 31.247999 138.04892 0.484 138.05278 0.252 139.054276 12.536 139.056931 0.119 139.060471 0.069 140.030594 0.616 140.049515 2.75 140.062088 1.045 141.030334 0.082 141.033508 14.583 141.03595 0.273 141.040009 0.129 141.057312 1.261 141.069855 1.625 142.041397 1.372 142.06514 11.598 143.03006 0.167 143.049194 1.951 143.072998 0.696 144.056946 0.526 144.08078 0.928 145.02594 0.867 145.028519 0.077 145.064819 3.883 146.023636 0.235 146.059952 0.204 149.038635 2.56 149.704636 0.102 149.707886 0.153 149.712097 0.167 149.715744 0.417 149.717941 0.321 149.722427 0.199 149.727829 0.126 150.039368 0.202 150.042831 0.08 150.046432 32.007 150.053299 0.268 151.041702 1.178 151.050705 0.073 151.05426 9.182 152.04953 0.903 152.054947 0.149 152.062103 30.266001 152.064835 0.488 152.069427 0.249 153.033539 0.453 153.044647 0.118 153.050049 0.107 153.057343 21.823999 153.060043 0.373 153.064697 0.18 153.069931 1.125 154.041367 6.775 154.052567 0.264 154.065155 2.312 155.049057 0.235 155.06041 1.246 155.072998 0.228 156.044342 0.11 156.057068 0.39 156.080872 0.187 157.052368 0.227 157.064896 0.101 158.060059 0.139 159.044174 0.44 160.037003 5.797 160.051697 0.304 160.07579 4.241 161.038574 0.115 161.05983 0.669 163.03688 0.22 163.054306 0.251 164.049606 2.514 164.062164 0.199 165.05748 1.74 165.070068 0.342 166.041489 4.785 166.052704 0.259 166.065262 2.712 167.036621 0.096 167.049316 0.625 167.060562 1.457 167.073105 6.056 168.025711 11.383 168.04454 0.37 168.054916 0.215 168.05722 0.185 168.06839 2.802 168.080994 3.414 169.052216 0.952 169.064896 14.302 169.076294 1.113 170.036407 1.125 170.060181 4.758 170.084015 0.394 171.04425 5.687 171.055466 0.268 171.091888 0.415 172.07637 0.262 173.032471 0.397 173.522278 0.292 173.525024 0.292 173.528107 0.255 173.531464 0.174 175.041611 0.127 176.049591 0.114 177.057495 5.076 178.047745 0.813 178.050629 0.07 178.053345 0.149 178.056381 0.368 178.065277 54.737 178.072372 0.281 178.074539 0.374 178.077042 0.173 178.082291 0.068 179.036804 0.692 179.049377 0.615 179.060593 3.859 179.063492 0.345 179.065903 0.337 179.07309 64.264 179.080292 0.308 179.082443 0.381 179.084915 0.131 179.087326 0.077 179.090332 0.062 180.044464 1.127 180.057098 3.83 180.06842 0.139 180.081055 4.305 180.099487 0.168 181.044769 0.095 181.052383 0.115 181.064987 0.746 181.076126 0.372 182.060226 0.966 182.084076 0.183 183.04425 0.079 183.068115 1.027 184.052063 0.138 184.06337 0.239 184.075836 0.237 185.038712 0.111 185.047394 0.154 185.06015 0.083 185.071213 0.195 186.031586 0.986 186.033951 0.079 186.05484 0.09 187.041779 0.08 187.054413 0.319 187.086685 0.121 188.03212 2.347 188.049683 1.018 189.05748 0.165 189.069992 0.164 190.065414 0.383 191.060577 0.157 191.072891 0.112 192.044617 0.649 192.068314 1.103 193.042114 0.118 193.05246 14.666 193.076141 4.01 194.026077 0.083 194.036469 13.337 194.047577 1.009 194.060226 5.86 194.083969 11.281 195.055435 0.318 195.068085 0.847 195.091766 1.512 196.039841 0.238 196.075867 5.332 197.059875 0.102 197.070938 0.462 198.046387 0.073 198.055115 0.097 203.060562 0.198 204.055756 0.134 204.06842 0.898 205.045059 0.09 205.052719 0.343 205.064774 0.108 205.076294 13.545 206.041916 0.231 206.055893 0.28 206.060349 20.046 206.069305 0.093 206.072052 0.161 206.084137 18.724001 207.043976 0.102 207.045135 0.157 207.051178 0.5 207.056625 0.267 207.060638 0.327 207.068161 46.256001 207.079651 0.132 207.091736 2.718 208.063263 0.134 208.076157 4.359 209.047302 0.138 209.071304 0.921 210.032089 0.198 210.055405 1.303 210.079041 0.701 211.063248 1.622 212.049637 0.096 212.070663 0.238 213.04512 0.083 214.06543 0.224 215.06073 0.555 216.068558 0.153 216.081161 0.093 217.090393 0.162 219.05545 0.452 220.039749 5.195 220.050903 1.854 220.063446 0.383 220.068481 0.073 221.047516 0.897 221.071381 2.297 222.055405 0.514 222.079102 5.417 223.062988 0.45 223.08696 2.484 224.070999 3.802 225.042175 0.136 225.078766 1.049 226.065491 0.104 226.074036 0.137 226.086777 0.338 227.072815 0.082 228.065247 0.144 231.060867 0.109 232.063828 0.305 233.057571 0.227 233.060104 0.141 233.071335 26.089001 233.082428 0.229 234.037476 0.11 234.041504 0.323 234.044678 0.221 234.049911 0.442 234.05545 41.597 234.066528 2.493 234.072235 0.083 234.079041 46.685001 234.090073 0.174 234.092789 0.332 235.062912 0.619 235.079636 0.804 235.08699 4.818 236.04985 0.104 236.058517 0.691 236.084747 0.136 236.087418 0.142 237.066391 2.125 238.059097 0.115 238.065811 0.332 238.074127 0.654 239.058243 1.13 240.081131 0.158 241.076675 0.127 241.088974 0.107 242.052811 0.192 242.084213 0.144 243.048218 0.162 244.056107 0.145 244.068497 0.314 244.076187 0.078 245.063965 0.295 246.071716 0.245 248.093307 0.136 249.066238 0.161 250.074036 6.526 251.066315 0.105 251.073273 0.305 251.081818 14.957 252.065506 0.55 252.068405 0.217 252.080902 0.151 252.090363 0.659 253.076248 0.186 253.097473 3.058 260.058533 0.109 261.049683 0.225 261.066132 37.344002 261.077881 0.329 261.08255 0.225 261.99115 0.161 262.008362 0.409 262.022217 0.327 262.050964 0.421 262.057373 0.395 262.060638 0.255 262.065674 0.136 262.074005 67.059998 262.090057 0.573 262.09964 0.103 262.126678 0.245 262.139893 0.401 263.098297 0.404 264.081787 0.168 265.06192 0.156 265.076508 0.123 266.069519 1.253 266.084747 0.08 269.064148 0.098 269.092682 0.783 271.079712 0.112 271.087524 0.315 272.087677 0.076 274.067139 0.729 276.068512 0.085 277.076385 0.117 278.069244 0.085 278.08432 0.15 279.005005 0.262 279.048248 0.127 279.053131 0.231 279.058716 0.752 279.062134 0.597 279.076843 100.0 279.088165 0.652 279.094025 0.412 279.104919 0.088 279.11261 0.13 279.148987 0.19 280.056183 0.113 280.076538 0.213 281.071777 0.564 282.063385 0.121 282.06839 0.261 282.071686 0.152 283.066895 0.104 284.068604 0.177 284.087097 0.089 287.060638 0.092 289.076752 0.227 290.08493 0.285 292.077911 0.368 294.073608 0.183 297.089294 0.153 301.078278 0.467 302.07901 0.494 314.079987 0.637 318.103912 0.227 327.09375 0.268 330.074982 0.245 332.089996 0.158 341.090088 0.738 355.087616 0.164 359.082947 0.653 367.105957 0.17 372.115265 0.66 380.103638 0.329 381.083954 0.282 394.116821 1.35 400.109192 1.164 420.115417 2.127 422.111786 0.548 440.121277 54.041 440.265076 0.348 441.12326 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010137709 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137709 SCANS=7985 44.013073 0.819 44.049526 0.328 48.900894 1.921 48.90379 1.565 54.033768 2.011 55.017773 10.641 58.028679 1.016 70.028557 0.577 72.044289 7.29 73.024178 0.259 73.02829 4.163 81.044624 1.772 82.028625 15.23 82.052437 1.003 83.012634 7.266 83.036407 0.814 97.039436 0.419 100.039253 38.404999 100.046257 0.414 100.054543 0.402 109.039551 0.616 110.023552 3.055 110.034439 0.238 110.047363 1.227 115.054169 4.964 116.062294 0.386 117.069786 1.022 118.065117 0.314 126.046921 1.043 127.050491 1.684 128.061951 0.869 130.041519 0.608 131.049194 0.263 139.054184 0.676 140.030594 1.078 140.062454 0.233 141.033646 0.27 141.070129 0.368 142.041321 1.049 142.065231 3.87 143.03006 0.292 143.049255 3.415 143.073105 1.219 144.056808 0.523 144.080765 1.625 145.02594 1.518 145.06485 6.797 146.023636 0.411 146.05986 0.357 149.708084 0.241 149.722534 0.348 152.06218 2.988 153.033752 0.551 153.057281 2.708 153.070114 1.97 154.041367 11.858 154.065125 4.047 155.048615 0.311 155.060532 1.291 156.080948 0.327 159.044327 0.582 160.037003 10.147 160.050934 0.409 160.075882 3.595 161.059784 1.171 163.03688 0.385 165.070206 0.317 166.041641 0.437 166.065308 1.472 167.073227 2.83 168.025726 19.924999 168.054916 0.377 168.068298 1.42 168.08136 2.034 169.05159 0.642 169.064163 0.551 169.076523 1.948 170.036377 1.968 170.060303 5.742 170.083984 0.69 171.04425 9.954 171.091888 0.726 172.07637 0.458 173.032471 0.695 173.52243 0.51 173.526459 0.473 173.528992 0.447 173.531464 0.304 177.058136 0.251 178.047745 1.424 178.065536 5.967 179.073364 10.663 180.044312 1.973 180.057968 1.516 180.081131 7.535 180.099487 0.295 181.065018 1.306 182.060226 1.69 182.084076 0.321 183.068207 1.798 184.075821 0.415 185.047592 0.269 186.031586 1.725 188.03212 4.108 188.051437 0.268 190.065842 0.474 192.068466 0.368 193.052612 4.682 193.075989 0.982 194.036804 3.343 194.06041 5.529 194.083923 3.067 195.068619 1.031 195.091782 1.063 196.040283 0.417 196.075989 4.659 197.070892 0.809 204.068329 0.33 205.054062 0.282 205.076508 8.496 206.041916 0.405 206.060608 12.14 206.08432 13.133 207.046204 0.275 207.051178 0.875 207.068344 43.722 207.091614 4.757 208.076172 7.63 209.071426 1.612 210.032089 0.347 210.055649 2.021 210.079056 1.228 211.063278 2.839 215.061172 0.33 217.090393 0.284 220.040009 3.42 221.047653 1.57 221.07193 1.598 222.055359 0.9 222.079422 3.393 223.087204 2.862 224.071243 6.655 225.041824 0.238 225.078766 1.837 226.086777 0.591 228.065247 0.252 232.065598 0.238 233.071564 16.612 234.055328 19.549 234.079468 47.696999 235.062622 1.083 235.087112 3.139 236.058746 1.209 236.084747 0.237 237.066681 3.72 238.074234 1.145 239.058304 1.977 246.071838 0.429 248.093307 0.239 249.066544 0.281 250.074493 4.252 251.082092 19.367001 252.065506 0.962 252.090363 1.153 253.097473 5.352 261.066467 28.202 261.99115 0.282 262.008362 0.716 262.022217 0.573 262.050476 0.737 262.07431 100.0 262.126678 0.429 262.139893 0.702 263.099243 0.284 265.06192 0.273 266.069733 2.194 269.093109 1.0 271.08786 0.552 274.067139 1.276 279.005005 0.459 279.077484 62.603001 279.11261 0.227 279.148987 0.332 281.072327 0.741 282.06839 0.457 290.08493 0.499 292.077911 0.645 294.073608 0.32 297.089294 0.268 301.078278 0.817 302.07901 0.865 314.079987 1.115 318.103912 0.398 327.09375 0.47 330.074982 0.429 332.089996 0.276 341.090088 1.291 355.087616 0.287 359.082947 1.143 367.105957 0.298 372.115265 1.156 380.103638 0.575 381.083954 0.494 394.116821 2.363 400.109192 2.038 420.115417 3.722 422.111786 0.959 440.121277 94.589996 440.265076 0.609 441.12326 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010137710 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137710 SCANS=7986 44.013065 1.718 44.049534 0.572 54.033733 4.215 55.017735 22.309999 58.028656 2.13 70.028557 1.211 72.044228 9.65 73.024178 0.544 73.028229 8.729 81.044563 3.296 82.02858 31.93 82.052376 2.102 83.012581 15.233 83.036407 1.707 97.039436 0.877 100.039185 44.859001 100.046257 0.869 109.039551 1.266 110.023521 6.406 110.047401 1.402 115.054161 10.407 116.062294 0.81 117.069786 2.142 118.065117 0.657 126.046921 2.186 127.05056 3.53 128.061951 1.821 130.041519 1.275 131.049194 0.552 139.054184 1.417 140.030594 2.261 140.062454 0.488 141.033646 0.566 141.070129 0.771 142.041321 2.2 142.065186 8.114 143.03006 0.612 143.04921 7.159 143.073074 2.556 144.056808 1.097 144.080795 3.407 145.02594 3.182 145.064835 14.25 146.05986 0.748 152.06218 6.265 153.033752 1.154 153.057281 5.677 153.07016 4.13 154.041351 24.861 154.065094 8.485 155.048615 0.652 155.060471 2.708 156.080948 0.686 159.044327 1.22 160.037003 21.275 160.050934 0.858 160.075836 7.536 161.059784 2.454 163.03688 0.806 165.070206 0.664 166.041641 0.915 166.065308 3.086 167.073227 5.934 168.025726 41.773998 168.054916 0.79 168.068298 2.976 168.081375 4.265 169.05159 1.345 169.064163 1.156 169.076645 3.718 170.036331 4.127 170.060318 12.039 170.084244 0.695 171.044235 20.870001 171.091827 0.861 173.032471 1.458 173.528992 0.936 177.058136 0.526 178.047836 2.985 178.065506 12.511 179.073334 22.355 180.043961 2.764 180.057968 3.179 180.081146 15.797 180.099487 0.618 181.065048 2.738 182.060196 3.543 182.084076 0.672 183.068329 3.77 184.075821 0.87 185.047592 0.564 186.03154 3.617 188.032059 4.811 190.065842 0.995 192.068466 0.771 193.052612 9.817 193.075989 2.058 194.036774 7.008 194.06044 11.591 194.083923 6.43 195.068405 2.161 195.091782 2.229 196.040085 0.874 196.075989 9.767 197.070847 0.985 204.068329 0.692 205.054062 0.59 205.076538 17.813 206.060593 25.452 206.084335 27.535 207.051178 1.834 207.068359 91.666 207.090942 7.287 208.076187 8.18 209.071426 3.379 210.032959 0.489 210.055679 4.238 210.079254 2.574 211.063232 5.953 215.061172 0.693 217.090393 0.596 220.040054 7.169 221.047577 2.201 221.07193 3.351 222.055359 1.886 222.079483 7.113 223.087173 6.0 224.071274 13.954 225.041824 0.5 225.078766 3.851 228.065247 0.528 232.065598 0.499 233.071701 34.827999 234.05542 26.368999 234.079437 100.0 235.062973 0.815 235.086838 1.744 236.058563 1.728 236.084747 0.498 237.066772 7.799 238.07431 2.4 239.058304 4.145 246.071838 0.9 248.093307 0.501 249.066544 0.589 250.074539 8.914 251.082184 40.605 252.06546 1.657 252.090393 2.417 253.098358 1.019 261.067047 14.513 262.050476 1.544 262.074554 97.088997 263.099243 0.596 265.06192 0.572 266.069885 4.6 269.092865 2.096 271.088074 1.157 274.067413 2.49 279.078094 48.335999 281.072845 0.974 282.06839 0.958 290.085205 0.475 294.073608 0.67 302.079224 1.813 314.080078 1.951 327.093933 0.548 394.116119 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010137711 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137711 SCANS=7987 48.900894 2.031 48.90379 1.655 72.04409 0.526 81.044563 0.333 82.028641 0.28 100.039108 0.993 109.039352 0.291 110.034439 0.252 110.046974 0.272 149.708084 0.255 149.722534 0.368 168.025467 0.417 173.531464 0.321 207.09201 0.309 208.076202 0.46 233.071228 0.537 234.055496 0.422 235.087067 1.255 253.097092 3.869 261.065918 5.513 262.073792 3.063 279.076813 6.082 279.11261 0.24 359.082947 1.208 372.115936 0.572 380.103363 0.608 394.114166 0.241 400.108978 2.154 420.115509 3.935 422.112946 0.229 440.121216 100.0 440.265076 0.644 441.12326 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010137712 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137712 SCANS=7988 44.013092 0.341 44.049522 0.328 54.033859 0.793 55.01786 4.414 58.028728 0.504 72.044334 7.29 73.028366 2.966 81.044693 1.772 82.028679 11.239 82.052505 0.874 83.012726 4.654 83.036407 0.539 100.039299 38.404999 100.054543 0.402 109.039635 0.616 110.023788 0.404 110.047424 1.227 115.054283 0.343 127.050392 1.107 142.065552 0.531 143.049408 1.245 143.073166 0.833 144.080704 0.542 145.06488 5.35 146.023636 0.411 153.069977 0.697 154.041397 2.966 154.06517 2.991 155.060791 0.266 160.036987 4.833 160.076324 0.396 167.073242 0.906 168.025726 18.936001 168.081314 0.315 169.076416 1.948 170.036469 0.861 170.060303 2.359 170.083862 0.69 171.044281 7.616 171.091934 0.726 172.07637 0.458 173.52243 0.51 173.526459 0.473 178.047546 0.674 178.065918 0.494 179.073578 1.043 180.04454 1.973 180.081116 3.93 181.064957 0.897 182.060287 1.069 183.067566 0.322 186.031845 0.345 188.03215 4.108 188.051437 0.268 193.052643 1.081 194.036911 0.966 194.060349 1.947 195.069321 0.316 196.040573 0.3 196.075958 0.949 197.070908 0.809 205.07637 1.778 206.041916 0.405 206.060638 3.795 206.08429 2.133 207.046204 0.275 207.068237 6.541 207.092072 4.757 208.076157 7.63 210.031509 0.347 210.055588 0.912 210.078354 0.343 211.063538 0.598 220.039948 2.086 221.047714 1.57 222.079086 0.627 223.087311 0.747 224.071106 1.84 225.078812 0.33 226.086777 0.591 233.071442 16.216 234.055252 19.549 234.079529 17.639999 235.0625 1.083 235.087204 3.139 236.058868 1.209 237.066406 1.35 238.073944 0.268 250.074265 0.699 251.081879 7.648 252.065552 0.962 252.090317 0.833 253.097656 5.352 261.066437 28.202 261.99115 0.282 262.008362 0.716 262.022217 0.573 262.074188 100.0 262.126678 0.429 262.139893 0.702 266.069336 0.827 269.093384 0.91 271.087585 0.488 274.066864 1.276 279.005005 0.459 279.077332 62.603001 279.148987 0.332 281.072021 0.741 290.084808 0.499 292.077911 0.645 297.089294 0.268 301.078278 0.817 302.078735 0.712 314.079895 1.115 318.103912 0.398 327.093658 0.47 330.074982 0.429 332.089996 0.276 341.090088 1.291 355.087616 0.287 367.105957 0.298 372.11496 1.156 380.103943 0.537 381.083954 0.494 394.117157 2.363 400.10965 1.039 420.115021 0.948 422.111511 0.959 440.122345 5.239 END IONS BEGIN IONS TITLE=CCMSLIB00010137713 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137713 SCANS=7989 44.013065 1.718 44.049534 0.572 54.033733 4.215 55.017731 22.309999 58.028656 2.13 70.028557 1.211 72.044228 9.65 73.024178 0.544 73.028229 8.729 81.044563 3.296 82.02858 31.93 82.052376 2.102 83.012581 15.233 83.036407 1.707 97.039436 0.877 100.039185 44.859001 100.046257 0.869 109.039551 1.266 110.023521 6.406 110.047401 1.402 115.054161 10.407 116.062294 0.81 117.069786 2.142 118.065117 0.657 126.046921 2.186 127.05056 3.53 128.061951 1.821 130.041519 1.275 131.049194 0.552 139.054184 1.417 140.030594 2.261 140.062454 0.488 141.033646 0.566 141.070129 0.771 142.041321 2.2 142.065186 8.114 143.03006 0.612 143.04921 7.159 143.073074 2.556 144.056808 1.097 144.080795 3.407 145.02594 3.182 145.064835 14.25 146.05986 0.748 152.06218 6.265 153.033752 1.154 153.057281 5.677 153.07016 4.13 154.041351 24.861 154.065094 8.485 155.048615 0.652 155.060471 2.708 156.080948 0.686 159.044327 1.22 160.037018 21.275 160.050934 0.858 160.075836 7.536 161.059784 2.454 163.03688 0.806 165.070206 0.664 166.041641 0.915 166.065308 3.086 167.073227 5.934 168.025726 41.773998 168.054916 0.79 168.068298 2.976 168.081375 4.265 169.05159 1.345 169.064163 1.156 169.076645 3.718 170.036331 4.127 170.060318 12.039 170.084244 0.695 171.04422 20.870001 171.091827 0.861 173.032471 1.458 173.528549 0.936 177.058136 0.526 178.047836 2.985 178.065506 12.511 179.073318 22.355 180.043961 2.764 180.057968 3.179 180.081146 15.797 180.099487 0.618 181.065048 2.738 182.060196 3.543 182.084076 0.672 183.068329 3.77 184.075821 0.87 185.047592 0.564 186.03154 3.617 188.032059 4.811 190.065842 0.995 192.068466 0.771 193.052612 9.817 193.075989 2.058 194.036774 7.008 194.06044 11.591 194.083923 6.43 195.068405 2.161 195.091782 2.229 196.040085 0.874 196.075989 9.767 197.070847 0.985 204.068329 0.692 205.054062 0.59 205.076538 17.813 206.060608 25.452 206.084335 27.535 207.051178 1.834 207.068359 91.666 207.090942 7.287 208.076187 8.18 209.071426 3.379 210.032959 0.489 210.055679 4.238 210.079254 2.574 211.063232 5.953 215.061172 0.693 217.090393 0.596 220.040054 7.169 221.047577 2.201 221.07193 3.351 222.055359 1.886 222.079483 7.113 223.087173 6.0 224.071259 13.954 225.041824 0.5 225.078766 3.851 228.065247 0.528 232.065598 0.499 233.071716 34.827999 234.05542 26.368999 234.079437 100.0 235.062973 0.815 235.086838 1.744 236.058563 1.728 236.084747 0.498 237.066772 7.799 238.07431 2.4 239.058304 4.145 246.071838 0.9 248.093307 0.501 249.066544 0.589 250.074539 8.914 251.082184 40.605 252.06546 1.657 252.090393 2.417 253.098358 1.019 261.067047 14.513 262.050476 1.544 262.074554 97.088997 263.099243 0.596 265.06192 0.572 266.069885 4.6 269.092865 2.096 271.088074 1.157 274.067413 2.49 279.078094 48.335999 281.072845 0.974 282.06839 0.958 290.085205 0.475 294.073608 0.67 302.079224 1.813 314.080078 1.951 327.093933 0.548 394.116119 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010137714 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137714 SCANS=7990 48.900894 2.031 48.90379 1.655 72.04409 0.526 81.044563 0.333 82.028641 0.28 100.039108 0.993 109.039352 0.291 110.034439 0.252 110.046974 0.272 149.708084 0.255 149.722534 0.368 168.025467 0.417 173.532135 0.268 207.09201 0.309 208.076202 0.46 233.071228 0.537 234.055496 0.422 235.087067 1.255 253.097092 3.869 261.065918 5.513 262.073792 3.063 279.076813 6.082 279.11261 0.24 359.082947 1.208 372.115936 0.572 380.103363 0.608 394.114166 0.241 400.108978 2.154 420.115509 3.935 422.112946 0.229 440.121155 100.0 440.265076 0.644 441.12326 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010137715 PEPMASS=440.122 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=MCE-DRUG NAME=BFH772 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1ccc(Oc1ncnc(CO)c1)c2 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137715 SCANS=7991 44.013092 0.341 44.049522 0.328 54.033859 0.793 55.01786 4.414 58.028728 0.504 72.044334 7.29 73.028366 2.966 81.044693 1.772 82.028687 11.239 82.052505 0.874 83.012726 4.654 83.036407 0.539 100.039299 38.404999 100.054543 0.402 109.039635 0.616 110.023788 0.404 110.047424 1.227 115.054283 0.343 127.050392 1.107 142.065552 0.531 143.049408 1.245 143.073166 0.833 144.080704 0.542 145.06488 5.35 146.023636 0.411 153.069977 0.697 154.041397 2.966 154.06517 2.991 155.060791 0.266 160.036987 4.833 160.076324 0.396 167.073242 0.906 168.025726 18.936001 168.081314 0.315 169.076416 1.948 170.036469 0.861 170.060303 2.359 170.083862 0.69 171.044281 7.616 171.091934 0.726 172.07637 0.458 173.52243 0.51 178.047546 0.674 178.065918 0.494 179.073578 1.043 180.04454 1.973 180.081116 3.93 181.064957 0.897 182.060287 1.069 183.067566 0.322 186.031845 0.345 188.03215 4.108 188.051437 0.268 193.052643 1.081 194.036911 0.966 194.060349 1.947 195.069321 0.316 196.040573 0.3 196.075958 0.949 197.070908 0.809 205.07637 1.778 206.041916 0.405 206.060638 3.795 206.08429 2.133 207.046204 0.275 207.068237 6.541 207.092072 4.757 208.076157 7.63 210.031509 0.347 210.055588 0.912 210.078354 0.343 211.063538 0.598 220.039948 2.086 221.047714 1.57 222.079086 0.627 223.087311 0.747 224.071106 1.84 225.078812 0.33 226.086777 0.591 233.071442 16.216 234.055252 19.549 234.079529 17.639999 235.0625 1.083 235.087204 3.139 236.058868 1.209 237.066406 1.35 238.073944 0.268 250.074265 0.699 251.081848 7.648 252.065552 0.962 252.090317 0.833 253.097656 5.352 261.066437 28.202 261.99115 0.282 262.008362 0.716 262.022217 0.573 262.074188 100.0 262.126678 0.429 262.139893 0.702 266.069336 0.827 269.093384 0.91 271.087585 0.488 274.066864 1.276 279.005005 0.459 279.077332 62.603001 279.148987 0.332 281.072021 0.741 290.084808 0.499 292.077911 0.645 297.089294 0.268 301.078278 0.817 302.078735 0.712 314.079895 1.115 318.103912 0.398 327.093658 0.47 330.074982 0.429 332.089996 0.276 341.090088 1.291 355.087616 0.287 367.105957 0.298 372.11496 1.156 380.103943 0.537 381.083954 0.494 394.117157 2.363 400.10965 1.039 420.115021 0.948 422.111511 0.959 440.122345 5.239 END IONS BEGIN IONS TITLE=CCMSLIB00010137716 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137716 SCANS=7992 41.038654 0.179 50.015144 0.12 51.022976 0.779 52.030804 1.148 53.038624 0.342 55.017879 1.673 63.02293 0.216 65.038574 4.547 67.054207 2.831 67.277084 0.169 67.281258 0.256 75.022957 0.049 77.038567 1.107 78.046379 1.51 79.017815 0.039 79.054214 0.826 80.025703 0.585 81.03347 0.056 89.038567 0.264 90.046364 0.174 91.01786 0.066 91.054222 12.87 91.056946 0.201 91.06134 0.071 93.03347 0.167 93.069885 1.106 94.041351 0.074 95.049133 3.935 95.05191 0.057 98.036255 0.192 102.046402 0.21 103.054237 1.938 104.06205 1.908 105.044716 0.486 105.069839 0.799 108.020599 5.149 108.024895 0.048 109.028412 0.897 109.064804 0.293 111.044075 1.124 115.054245 1.035 116.062103 0.06 117.057266 0.528 117.069901 7.528 117.073586 0.08 118.077759 0.086 119.06041 0.09 119.076103 0.047 119.080551 0.163 119.085487 46.195999 119.089195 0.274 119.092003 0.087 119.094101 0.783 119.100601 0.481 119.105133 0.409 119.111031 0.166 121.03968 0.255 121.064827 0.3 123.043961 1.842 127.038658 0.07 130.065002 0.098 131.060486 0.067 131.085526 0.541 132.080566 3.077 133.101135 4.169 136.015533 0.485 137.023193 0.235 139.054153 0.058 141.054642 6.296 141.06517 0.103 149.059647 0.108 149.712997 0.098 149.716705 0.184 149.71991 0.098 151.025726 0.035 151.029236 0.054 151.032043 0.16 151.038986 59.896999 151.046494 0.171 151.05014 6.151 151.053802 0.04 151.068207 0.494 151.076324 0.192 151.084045 0.105 151.092056 0.086 152.047363 0.051 152.062088 0.081 153.070068 0.048 165.070084 0.34 166.077896 0.547 173.520477 0.085 173.52504 0.135 173.528412 0.115 173.53186 0.075 181.101379 0.576 189.070221 0.064 190.077957 0.12 191.085632 0.23 194.072662 0.199 209.096237 0.362 211.075684 0.076 269.010193 0.107 269.029694 0.204 269.048889 0.713 269.06308 0.449 269.086273 0.035 269.095551 0.105 269.100372 0.139 269.103912 0.166 269.117523 100.0 269.131256 0.099 269.134735 0.193 269.140045 0.038 269.143829 0.054 269.171936 0.603 269.185547 0.735 269.205566 0.279 269.22345 0.129 270.121552 0.229 446.197174 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010137717 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137717 SCANS=7993 51.022999 0.091 52.030949 0.085 53.038498 0.095 55.017788 0.676 65.03846 1.188 67.054085 1.748 67.276558 0.169 67.281258 0.256 77.038437 0.4 79.054024 0.228 80.026016 0.072 91.05407 4.261 91.06134 0.071 93.033333 0.167 93.069641 0.368 95.04895 2.413 103.054131 0.266 104.061951 0.238 105.044579 0.313 105.069733 0.799 108.020401 1.738 109.028259 0.897 111.04393 0.725 115.054207 0.227 117.06971 3.326 119.08532 46.195999 119.094124 0.783 119.100601 0.481 119.105133 0.409 119.111031 0.166 121.039444 0.135 121.064499 0.092 123.043907 1.842 127.038383 0.07 131.085434 0.541 132.080475 3.077 133.101028 4.169 136.015366 0.485 137.02301 0.235 141.054443 6.296 141.06517 0.103 149.059433 0.108 149.713165 0.098 149.720047 0.098 151.038834 59.896999 151.050049 5.197 151.068207 0.494 151.076324 0.192 151.084045 0.105 151.092056 0.086 165.06987 0.207 166.077789 0.547 173.520004 0.085 173.526276 0.117 173.528412 0.115 173.53186 0.075 181.101257 0.576 190.077835 0.12 191.085419 0.23 194.072388 0.199 209.096054 0.362 211.075333 0.076 269.010193 0.107 269.029694 0.204 269.048889 0.713 269.06308 0.449 269.117523 100.0 269.171936 0.603 269.185547 0.735 269.205566 0.279 269.22345 0.129 270.121643 0.229 446.197174 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010137718 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137718 SCANS=7994 51.022999 0.151 52.030949 0.142 53.038498 0.159 55.017788 1.129 65.03846 1.984 67.054085 2.918 77.038437 0.668 79.054024 0.381 80.026016 0.12 91.05407 7.114 91.06134 0.118 93.033333 0.279 93.069641 0.615 95.04895 4.028 103.054131 0.444 104.061951 0.397 105.044579 0.523 105.069733 1.334 108.020401 2.901 109.028259 1.497 111.04393 1.21 115.054207 0.379 117.06971 5.553 119.085312 77.125999 119.094124 1.307 119.100601 0.803 119.105133 0.683 119.111031 0.278 121.039444 0.225 121.064499 0.154 123.043907 3.074 127.038383 0.117 131.085434 0.903 132.080673 1.464 133.101028 6.961 136.015366 0.81 137.02301 0.392 141.054443 10.511 141.06517 0.171 149.059433 0.181 151.038834 100.0 151.050049 8.677 151.068207 0.824 151.076324 0.32 151.084045 0.176 151.092056 0.144 165.06987 0.346 166.077789 0.913 173.528412 0.192 181.101257 0.962 190.077835 0.201 191.085419 0.383 194.072388 0.332 209.096054 0.605 211.075333 0.127 269.117432 9.277 END IONS BEGIN IONS TITLE=CCMSLIB00010137719 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137719 SCANS=7995 67.276527 0.169 67.281258 0.256 119.086533 0.162 132.08046 3.077 151.039062 0.391 173.520004 0.085 173.526276 0.117 269.010193 0.107 269.029755 0.19 269.048828 0.713 269.062988 0.446 269.117493 100.0 269.171906 0.603 269.185516 0.735 269.205536 0.279 269.22348 0.124 270.12146 0.229 446.197174 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010137720 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137720 SCANS=7996 67.276596 0.171 67.281258 0.238 119.085892 0.253 132.080444 2.671 133.101089 0.156 149.713165 0.103 149.720047 0.103 151.038895 0.882 173.53186 0.078 269.010193 0.098 269.029633 0.215 269.04895 0.671 269.063171 0.472 269.117554 100.0 269.171967 0.617 269.185577 0.751 269.205627 0.25 269.223419 0.135 270.121918 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010137721 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137721 SCANS=7997 51.022999 0.151 52.030949 0.142 53.038498 0.159 55.017788 1.129 65.03846 1.984 67.054085 2.918 77.038437 0.668 79.054024 0.381 80.026016 0.12 91.05407 7.114 91.06134 0.118 93.033333 0.279 93.069641 0.615 95.04895 4.028 103.054131 0.444 104.061951 0.397 105.044579 0.523 105.069733 1.334 108.020401 2.901 109.028259 1.497 111.04393 1.21 115.054207 0.379 117.06971 5.553 119.085312 77.125999 119.094124 1.307 119.100601 0.803 119.105133 0.683 119.111031 0.278 121.039444 0.225 121.064499 0.154 123.043907 3.074 127.038383 0.117 131.085434 0.903 132.080673 1.464 133.101028 6.961 136.015366 0.81 137.02301 0.392 141.054443 10.511 141.06517 0.171 149.059433 0.181 151.038834 100.0 151.050034 8.677 151.068207 0.824 151.076324 0.32 151.084045 0.176 151.092056 0.144 165.06987 0.346 166.077789 0.913 181.101257 0.962 190.077835 0.201 191.085419 0.383 194.072388 0.332 209.096054 0.605 211.075333 0.127 269.117432 9.277 END IONS BEGIN IONS TITLE=CCMSLIB00010137722 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137722 SCANS=7998 67.276527 0.169 67.281258 0.256 119.086533 0.162 132.08046 3.077 151.039062 0.391 173.526276 0.117 269.010193 0.107 269.029755 0.19 269.048828 0.713 269.062988 0.446 269.117493 100.0 269.171906 0.603 269.185516 0.735 269.205536 0.279 269.22348 0.124 270.12146 0.229 446.197174 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010137723 PEPMASS=446.196 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=MCE-DRUG NAME=SAR-100842 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137723 SCANS=7999 67.276596 0.171 67.281258 0.238 119.085892 0.253 132.080444 2.671 133.101089 0.156 149.713165 0.103 151.038895 0.882 269.010193 0.098 269.029633 0.215 269.04895 0.671 269.063171 0.472 269.117554 100.0 269.171967 0.617 269.185577 0.751 269.205627 0.25 269.223419 0.135 270.121918 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010137724 PEPMASS=503.172 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=MCE-DRUG NAME="2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137724 SCANS=8000 42.03397 0.17 44.049767 0.12 44.979412 0.105 52.018272 0.033 53.038635 0.041 54.034004 0.14 55.054459 0.072 55.90604 0.14 55.909573 0.091 56.049603 1.181 56.50399 0.125 56.507504 0.112 57.98727 0.031 58.065262 0.685 58.995068 0.229 60.259624 0.218 60.263535 0.187 61.010818 0.072 63.022915 0.04 64.018173 0.048 65.038574 0.266 67.041756 0.248 68.049553 1.528 69.044807 0.6 69.057373 0.163 70.065224 2.187 70.994995 0.104 71.060631 0.067 72.08091 0.184 75.026337 0.146 78.033806 0.118 79.041595 0.041 79.054176 0.053 80.049545 0.45 81.044678 0.115 81.057259 0.033 82.05291 0.239 82.065262 6.741 82.994995 0.102 83.060501 2.04 83.066391 0.07 83.072914 0.213 83.990273 0.071 84.06842 0.218 84.080894 1.889 85.010635 0.042 85.088707 0.077 88.283218 0.142 88.290039 0.116 91.041641 0.066 92.049461 0.243 93.05732 0.311 94.065308 0.484 94.994965 0.082 95.049072 0.039 95.060432 0.18 96.002838 0.063 96.044365 0.034 96.068375 0.7 96.08091 1.646 97.010643 0.229 97.076187 18.149 97.081757 0.3 97.087982 0.266 98.005875 0.071 98.084007 0.167 98.096588 0.25 99.084358 0.075 99.091805 2.495 104.049484 0.089 105.044731 0.562 106.052551 0.247 106.065163 0.103 107.06041 0.1 107.990219 0.059 108.068184 0.039 108.081009 0.209 109.076202 0.125 110.005913 0.049 110.060219 0.095 110.084068 0.704 111.026321 0.04 111.091888 3.174 112.021553 0.161 112.081215 0.124 112.099693 21.201 112.1138 0.133 112.118088 0.147 113.107513 1.229 114.967117 0.034 118.052513 0.281 118.065056 0.052 119.060493 1.586 119.070465 0.069 120.068207 0.097 121.076111 0.073 122.005882 0.617 122.083931 0.04 123.013741 0.346 123.091934 0.066 124.021561 0.141 124.06353 0.216 124.099724 0.066 124.951424 0.036 125.016769 0.078 125.029442 0.082 125.086075 0.167 125.090294 0.126 125.107491 27.27 125.109604 0.043 125.124184 0.142 125.129219 0.198 126.037148 0.072 127.123146 0.474 131.06044 0.179 132.068253 0.219 133.076126 0.275 135.001175 0.081 135.05545 0.053 136.021576 0.069 137.016861 0.099 137.029404 0.05 138.024643 0.043 138.037186 0.078 139.032455 0.12 140.040314 0.077 141.011627 0.041 143.060608 0.224 144.068359 0.295 145.076035 0.038 146.047485 0.042 147.055405 0.074 148.021545 0.041 148.063248 0.356 149.016907 0.591 149.071136 0.264 149.705872 0.049 149.710144 0.049 149.713654 0.119 149.716599 0.177 149.7211 0.068 149.728912 0.031 150.024689 1.316 151.032516 1.309 151.045547 0.14 152.040451 0.269 153.011749 0.074 153.024796 0.145 153.048691 0.062 153.102463 0.701 155.064087 0.119 155.993591 0.093 158.009644 0.125 160.063431 0.22 161.071228 1.393 163.032562 0.147 163.050385 0.035 164.040512 1.626 165.011795 0.066 165.048355 4.975 166.019882 0.055 166.05632 1.982 166.973373 0.032 167.027512 0.252 167.064209 0.198 167.980942 0.074 168.072266 0.071 169.043533 0.072 172.08728 0.1 173.517914 0.097 173.521713 0.078 173.525116 0.134 173.531677 0.086 175.03273 0.061 177.048492 12.548 177.084869 0.076 178.019516 0.034 179.027985 0.284 179.06424 0.071 180.035492 0.411 181.043304 0.268 181.996796 0.208 182.014664 0.187 182.995087 0.081 182.997299 0.037 183.004745 11.826 183.014221 0.075 183.016953 0.034 183.024307 0.083 184.012756 0.905 184.025085 0.033 186.028503 0.266 187.036346 0.411 191.027512 0.044 192.01712 0.063 192.035629 0.563 193.043472 5.946 194.051407 9.778 195.022507 0.053 195.059143 0.22 196.012894 0.122 197.020432 0.807 197.039566 0.08 198.028503 3.845 199.036346 1.309 201.052017 0.805 208.067139 0.231 210.999924 1.892 211.036469 0.711 212.008041 0.23 213.052185 1.971 225.015717 0.728 225.970642 0.384 225.982666 0.263 226.01001 0.06 226.02356 56.278 226.065445 0.308 226.076157 0.383 226.091904 0.135 226.10495 0.067 227.031433 2.292 227.068665 0.141 240.955597 0.093 240.988998 0.654 241.002121 0.564 241.025208 1.683 241.047012 100.0 241.093033 0.455 241.105087 0.587 241.121918 0.261 241.138382 0.153 242.049622 0.126 275.133301 0.711 305.144867 0.131 324.108612 0.492 327.131226 1.405 338.124695 0.097 353.043884 0.357 353.064972 0.301 353.146759 62.034 353.22644 0.333 353.249939 0.396 353.279297 0.16 353.307495 0.085 354.149475 0.111 503.171082 6.127 END IONS BEGIN IONS TITLE=CCMSLIB00010137725 PEPMASS=503.172 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=MCE-DRUG NAME="2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137725 SCANS=8001 42.034122 0.105 44.049767 0.12 54.034077 0.14 55.054459 0.072 55.90604 0.14 55.909573 0.091 56.049637 1.181 56.50399 0.125 56.507504 0.112 58.065269 0.685 58.995193 0.147 60.259624 0.218 60.263535 0.187 61.010925 0.072 67.041794 0.248 68.049591 1.528 69.044853 0.6 69.057419 0.163 70.065231 2.187 71.060631 0.067 72.08091 0.184 75.026337 0.146 80.049629 0.45 81.04467 0.083 82.052971 0.239 82.065269 6.741 83.060524 2.04 83.066391 0.07 83.072914 0.213 84.06842 0.218 84.080917 1.889 85.088707 0.077 88.283218 0.142 88.290039 0.116 93.05764 0.061 94.065346 0.484 95.060509 0.18 96.068398 0.7 96.080948 1.646 97.076202 18.149 97.081757 0.3 97.087875 0.266 98.084007 0.167 98.096588 0.25 99.084358 0.075 99.091805 2.495 108.081009 0.209 109.076515 0.073 110.060287 0.095 110.084091 0.704 111.091904 3.174 112.081215 0.124 112.099701 21.201 112.1138 0.133 112.118088 0.147 113.107513 1.229 119.060661 1.586 119.070465 0.069 123.091934 0.066 124.06353 0.216 124.099724 0.066 125.086075 0.167 125.090294 0.126 125.107513 27.27 125.124184 0.142 125.129219 0.198 127.123146 0.474 133.076309 0.116 143.06076 0.224 144.068497 0.295 147.055374 0.065 148.063339 0.356 149.017349 0.317 149.071365 0.232 149.717789 0.083 150.025192 0.164 151.032761 0.508 151.045761 0.14 152.040955 0.069 153.024796 0.145 153.049301 0.062 153.102463 0.701 155.064163 0.119 158.009644 0.125 160.063507 0.22 161.071304 1.393 164.040771 1.085 165.048599 3.399 166.056427 1.982 167.06427 0.198 168.072266 0.071 169.043533 0.072 172.08728 0.1 173.517914 0.097 173.525223 0.128 173.531677 0.086 175.03273 0.061 177.048569 12.548 177.084869 0.076 179.028168 0.284 179.06424 0.071 180.035706 0.328 181.043488 0.268 183.005096 4.812 183.024307 0.083 184.012939 0.905 186.028503 0.266 187.036407 0.411 192.01712 0.063 192.035843 0.563 193.04364 5.946 194.051453 9.778 195.059143 0.22 196.013046 0.122 197.02063 0.508 197.039566 0.08 198.028656 3.845 199.036377 1.309 201.052017 0.805 208.067184 0.231 211.000229 1.815 211.036514 0.711 212.008041 0.23 213.0522 1.971 225.016006 0.728 225.970642 0.384 225.982666 0.263 226.023651 56.278 226.065445 0.308 226.076157 0.383 226.091904 0.135 226.10495 0.067 227.031464 2.292 227.068665 0.141 240.955597 0.093 240.988998 0.654 241.002121 0.564 241.025208 1.683 241.047028 100.0 241.093033 0.455 241.105087 0.587 241.121918 0.261 241.138382 0.153 242.049622 0.126 275.133301 0.711 305.144867 0.131 324.108612 0.492 327.131226 1.405 338.124695 0.097 353.043884 0.357 353.064972 0.301 353.14679 62.034 353.22644 0.333 353.249939 0.396 353.279297 0.16 353.307495 0.085 354.149475 0.111 503.171082 6.127 END IONS BEGIN IONS TITLE=CCMSLIB00010137726 PEPMASS=503.172 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=MCE-DRUG NAME="2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137726 SCANS=8002 42.034122 0.187 44.049767 0.213 54.034077 0.249 55.054459 0.128 56.049625 2.099 56.50399 0.222 56.507504 0.199 58.065269 1.217 58.995193 0.261 60.259785 0.142 60.263592 0.124 61.010925 0.129 67.041794 0.441 68.049591 2.715 69.044853 1.067 69.057419 0.29 70.065231 3.886 71.060631 0.118 72.08091 0.327 75.026367 0.259 80.049629 0.8 81.04467 0.147 82.052971 0.424 82.065269 11.977 83.060524 3.625 83.066391 0.124 83.072914 0.379 84.06842 0.388 84.080917 3.356 85.088707 0.137 93.05764 0.109 94.065346 0.86 95.060509 0.32 96.068398 1.243 96.080948 2.925 97.076202 32.249001 97.081757 0.533 97.087875 0.473 98.084007 0.297 98.096588 0.444 99.084328 0.118 99.09185 3.737 108.081009 0.371 109.076515 0.131 110.060287 0.168 110.084091 1.251 111.091927 5.64 112.081215 0.22 112.099716 37.672001 112.1138 0.235 112.118088 0.261 113.107521 2.184 119.060661 2.818 119.070465 0.123 123.091934 0.118 124.06353 0.383 124.099724 0.117 125.085953 0.297 125.090294 0.224 125.107552 48.455002 125.12426 0.253 125.129143 0.351 127.12326 0.252 133.076309 0.206 143.06076 0.398 144.068497 0.524 147.055374 0.115 148.063339 0.632 149.017349 0.564 149.071365 0.412 150.025192 0.291 151.032761 0.903 151.045761 0.249 152.040955 0.123 153.024796 0.258 153.049301 0.111 153.102509 0.718 155.064163 0.211 158.009644 0.223 160.063507 0.39 161.071304 2.475 164.040771 1.928 165.048599 6.039 166.056427 3.522 167.06427 0.352 168.072266 0.126 169.043533 0.129 172.08728 0.178 173.517914 0.173 175.03273 0.109 177.048706 17.165001 179.028168 0.505 179.06424 0.126 180.035706 0.583 181.043488 0.476 183.005096 8.55 183.024307 0.148 184.012939 1.608 186.028503 0.473 187.036407 0.73 192.01712 0.113 192.035843 1.001 193.04364 10.565 194.051453 17.374001 195.059143 0.39 196.013046 0.216 197.02063 0.903 197.039566 0.142 198.028656 6.832 199.036377 2.326 201.052078 1.43 208.067184 0.411 211.000229 3.225 211.036514 1.263 212.008041 0.409 213.052216 3.502 225.016006 1.294 225.970642 0.682 225.982666 0.468 226.023636 100.0 226.065445 0.548 226.076157 0.681 226.091904 0.241 226.10495 0.119 227.031433 2.536 227.068665 0.25 240.988876 0.509 241.001953 0.385 241.047134 77.661003 241.105179 0.49 241.138687 0.146 242.049316 0.111 END IONS BEGIN IONS TITLE=CCMSLIB00010137727 PEPMASS=503.172 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=MCE-DRUG NAME="2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137727 SCANS=8003 56.04985 0.067 60.259567 0.218 60.263515 0.187 70.065247 0.085 75.026291 0.08 82.065285 0.183 83.060532 0.077 84.080894 0.178 88.283302 0.088 97.07618 0.643 99.084381 0.075 99.09182 2.495 111.091873 1.549 112.099686 5.517 113.107498 0.43 125.086227 0.129 125.107513 20.972 125.124077 0.097 125.129318 0.15 127.12326 0.474 153.102509 0.701 173.531677 0.086 177.048645 12.548 177.084869 0.076 194.051498 0.281 201.052048 0.774 213.052094 0.226 226.023972 1.668 227.031525 2.292 240.955597 0.093 240.989059 0.654 241.002182 0.564 241.025208 1.683 241.047058 100.0 241.093033 0.455 241.105423 0.587 241.121918 0.261 241.138214 0.153 242.049774 0.126 275.133667 0.492 305.144867 0.131 324.108612 0.492 327.131897 0.712 338.124237 0.074 353.045135 0.303 353.147278 41.639 353.250854 0.284 354.149475 0.111 503.173676 0.204 END IONS BEGIN IONS TITLE=CCMSLIB00010137728 PEPMASS=503.172 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=MCE-DRUG NAME="2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137728 SCANS=8004 55.90604 0.226 55.909573 0.147 88.283173 0.228 88.290039 0.187 97.076248 0.113 99.091576 0.996 111.091682 0.312 112.099434 0.902 125.107254 6.032 127.122742 0.273 149.717789 0.135 153.102188 0.256 173.525223 0.207 177.048248 12.001 201.051544 0.294 226.024078 0.266 227.031281 0.941 241.046661 29.204 241.103577 0.233 275.133026 1.147 324.108643 0.107 327.13089 2.265 338.125031 0.157 353.042847 0.576 353.064972 0.484 353.146484 100.0 353.22644 0.537 353.249298 0.638 353.279297 0.259 353.307495 0.136 354.149475 0.135 503.17099 9.877 END IONS BEGIN IONS TITLE=CCMSLIB00010137729 PEPMASS=202.097 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=MCE-DRUG NAME=amezinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1[n+](-c2ccccc2)ncc(N)c1 INCHI=InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 INCHIAUX=VXROHTDSRBRJLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137729 SCANS=8005 40.018318 0.07 41.026123 0.101 41.03867 0.017 42.010124 0.019 42.033939 0.369 43.01796 0.507 43.02919 0.042 44.013191 0.071 44.04961 0.04 46.515827 0.019 46.517578 0.017 50.015217 0.117 50.522778 0.287 50.525772 0.28 51.022999 1.629 51.027168 0.037 52.018307 0.031 52.030857 0.012 53.002365 0.027 53.038662 1.449 53.041641 0.033 54.027977 0.037 54.033916 6.67 54.037113 0.162 54.040054 0.065 54.046432 0.017 55.017933 0.083 55.029148 0.052 56.036987 0.112 56.049572 0.19 57.021305 0.019 57.033611 0.027 57.044823 0.208 58.028824 0.117 60.044559 0.033 62.015095 0.018 63.022968 0.187 64.030762 0.056 65.026009 0.026 65.038612 1.864 65.042526 0.03 65.044701 0.037 66.021271 0.023 66.033905 0.024 66.046417 0.889 67.025032 0.019 67.029129 0.709 67.033638 0.016 67.04174 0.045 67.054253 0.096 68.013153 0.596 68.036949 0.031 68.049393 0.026 69.02124 0.014 69.044792 0.095 70.028816 0.238 70.039993 0.065 71.024063 0.054 75.022942 0.031 76.018227 0.013 76.030777 0.01 77.028404 0.029 77.038651 5.054 77.043549 0.068 77.046577 0.101 77.049049 0.046 77.997505 0.107 78.033867 0.08 78.046494 0.205 79.054306 4.131 79.059372 0.083 79.062347 0.066 79.064934 0.041 80.049553 0.107 81.033592 0.098 81.044846 0.1 81.069916 0.043 82.028839 0.05 82.05265 0.023 83.036583 0.071 83.060928 0.015 84.032204 0.015 84.044434 0.035 84.055756 0.039 85.039764 0.282 89.038635 0.252 90.033836 0.01 90.046501 0.069 91.041611 0.224 91.050774 0.014 91.054291 7.663 91.05677 0.042 91.0606 0.097 91.064606 0.123 91.067604 0.073 91.071487 0.031 92.025681 0.053 92.049545 0.385 92.062019 0.029 93.033455 0.023 93.043839 0.049 93.046494 0.038 93.04995 0.026 93.057388 8.854 93.059944 0.043 93.06356 0.088 93.068329 0.177 93.070755 0.057 93.075439 0.038 94.04129 0.032 94.065277 0.095 95.024261 4.155 95.03511 0.093 95.038231 0.068 95.049194 18.923 95.052063 0.054 95.055702 0.313 95.060165 0.278 95.063309 0.183 95.067505 0.078 95.071701 0.039 95.07563 0.017 96.044479 0.244 96.055542 0.051 97.039833 0.147 97.053383 0.043 102.033829 0.023 102.046349 0.016 103.04216 0.019 103.054337 0.36 104.049599 6.266 104.053497 0.016 104.056908 0.11 104.062286 0.094 104.065681 0.052 105.028656 0.018 105.033531 0.031 105.044884 3.262 105.057564 0.433 105.070175 0.08 106.042839 0.041 106.065308 5.979 106.072693 0.103 106.078033 0.07 106.081879 0.053 106.086807 0.022 107.049377 0.18 107.073143 1.769 107.080536 0.016 108.057968 0.02 108.080956 1.235 108.088303 0.016 109.03981 0.04 109.052231 0.047 109.065033 0.464 111.043999 0.046 112.050789 1.025 112.058922 0.016 114.033836 0.034 114.046768 0.026 115.04245 0.032 115.054504 0.559 115.06424 0.018 116.049736 1.49 116.062096 0.113 117.057587 0.755 117.071114 0.019 118.041969 0.025 118.053207 0.112 118.065369 0.932 118.074059 0.016 119.036888 1.88 119.045174 0.025 119.053131 0.025 119.060722 0.324 119.072975 0.019 120.044495 0.06 120.081001 0.24 124.051277 0.037 126.066475 0.698 127.054573 0.021 128.049789 0.089 128.062347 0.129 129.045029 0.117 129.057571 0.027 129.070129 0.072 130.040359 0.062 130.056976 0.034 130.06546 2.367 130.074875 0.037 131.050751 0.061 131.060654 1.822 131.072876 0.213 131.084045 0.017 132.044479 1.412 132.046844 0.013 132.068512 1.999 132.080811 0.206 132.091736 0.02 133.052521 0.367 133.076401 0.227 134.060333 0.419 134.07254 0.016 140.049866 0.048 141.044678 0.012 141.058014 0.023 142.052979 0.255 142.065842 0.033 143.037155 0.065 143.060745 0.64 143.073456 0.091 144.044617 0.085 144.056168 0.052 144.068665 0.082 144.081299 0.076 145.040405 0.018 145.064819 0.043 145.076401 0.408 146.060471 0.083 146.071991 0.031 146.084229 0.045 147.055511 0.037 147.091599 0.034 148.076035 0.068 149.715698 0.033 149.718063 0.019 149.721909 0.029 150.054977 0.035 153.045181 0.16 155.060699 0.049 156.068756 0.042 157.076492 0.132 158.047577 0.013 158.059921 0.076 158.071823 0.19 159.055435 1.421 159.068039 0.113 159.079681 0.349 159.092422 0.216 160.063538 0.185 160.076355 0.015 160.08754 0.02 161.069458 0.021 161.071472 0.05 169.04007 0.036 170.046799 0.05 170.071884 1.976 171.056076 0.095 172.076401 0.071 173.084488 0.055 173.522064 0.013 173.52536 0.015 173.527466 0.019 175.087341 0.119 184.064224 0.017 185.071396 0.296 186.027771 0.061 186.056412 0.033 186.058792 0.021 186.066711 9.158 186.076096 0.033 186.07869 0.013 186.097229 0.048 186.106308 0.061 186.117554 0.029 187.074509 0.394 201.09024 0.066 201.927078 0.022 202.014542 0.043 202.05304 0.599 202.062256 0.424 202.097672 100.0 202.120544 0.02 202.132111 0.667 202.141998 0.699 202.154999 0.31 202.167679 0.143 202.179688 0.101 202.192978 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137730 PEPMASS=202.097 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=MCE-DRUG NAME=amezinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1[n+](-c2ccccc2)ncc(N)c1 INCHI=InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 INCHIAUX=VXROHTDSRBRJLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137730 SCANS=8006 40.018356 0.07 41.026127 0.101 41.038681 0.017 42.010124 0.019 42.033943 0.369 43.017967 0.507 43.02919 0.042 44.013191 0.071 44.04961 0.04 46.515324 0.019 46.517578 0.017 50.015285 0.117 50.522778 0.287 50.525772 0.28 51.023033 1.629 51.027168 0.037 52.018452 0.026 53.002365 0.027 53.038673 1.449 53.041641 0.033 54.027977 0.037 54.033916 6.67 54.037113 0.162 54.040054 0.065 55.017967 0.083 55.029148 0.052 56.036987 0.112 56.049572 0.19 57.021305 0.019 57.033611 0.027 57.044823 0.208 58.028824 0.117 60.044559 0.033 63.023125 0.034 65.038651 1.864 65.042526 0.03 65.044701 0.037 66.033936 0.018 66.046486 0.16 67.025032 0.019 67.029137 0.709 67.033638 0.016 67.041924 0.02 67.054298 0.084 68.013153 0.596 68.036949 0.031 68.049393 0.026 69.02124 0.014 69.044792 0.095 70.028816 0.238 70.039993 0.065 71.024063 0.054 77.028404 0.029 77.038673 5.054 77.043549 0.068 77.046577 0.101 77.049049 0.046 77.997536 0.107 78.03392 0.049 78.046494 0.205 79.054306 4.131 79.059372 0.083 79.062347 0.066 79.064934 0.041 80.049553 0.107 81.033607 0.098 81.044846 0.1 81.069916 0.043 82.028839 0.05 82.05265 0.023 83.036583 0.071 83.060928 0.015 84.032204 0.015 84.044434 0.035 84.055756 0.039 85.039764 0.282 89.038696 0.252 90.046555 0.069 91.041588 0.224 91.054329 7.663 91.0606 0.097 91.064606 0.123 91.067604 0.073 91.071487 0.031 92.049614 0.385 92.062019 0.029 93.043839 0.049 93.046494 0.038 93.04995 0.026 93.057426 8.854 93.06356 0.088 93.068329 0.177 93.070755 0.057 93.075439 0.038 94.041183 0.032 94.065315 0.095 95.0243 4.155 95.03511 0.093 95.038231 0.068 95.049217 18.923 95.055733 0.313 95.060165 0.278 95.063309 0.183 95.067505 0.078 95.071701 0.039 95.07563 0.017 96.044495 0.244 96.055542 0.051 97.039833 0.147 97.053383 0.043 102.046417 0.016 103.04216 0.019 103.054413 0.36 104.049667 6.266 104.056908 0.11 104.062286 0.094 104.065681 0.052 105.028656 0.018 105.044922 3.262 105.057564 0.433 105.070175 0.08 106.042839 0.041 106.065315 5.979 106.072693 0.103 106.078033 0.07 106.081879 0.053 106.086807 0.022 107.049377 0.18 107.073143 1.769 107.080536 0.016 108.057968 0.02 108.080956 1.235 108.088303 0.016 109.03981 0.04 109.052231 0.047 109.065033 0.464 111.043877 0.038 112.050789 1.025 112.058922 0.016 114.046768 0.026 115.04245 0.032 115.054504 0.559 115.06424 0.018 116.049751 1.49 116.062096 0.113 117.057587 0.755 117.071114 0.019 118.041969 0.025 118.053207 0.112 118.065369 0.932 118.074059 0.016 119.036888 1.88 119.045174 0.025 119.053131 0.025 119.060722 0.324 119.072975 0.019 120.044685 0.06 120.081001 0.24 124.051277 0.037 126.066475 0.698 127.054573 0.021 128.049789 0.089 128.062347 0.129 129.045029 0.117 129.057571 0.027 129.070129 0.072 130.04129 0.054 130.056976 0.034 130.06546 2.367 130.074875 0.037 131.050751 0.061 131.060684 1.822 131.072876 0.213 131.084045 0.017 132.044769 0.398 132.068512 1.999 132.080811 0.206 132.091736 0.02 133.052551 0.367 133.076401 0.227 134.060333 0.419 134.07254 0.016 140.049866 0.048 141.058014 0.023 142.053009 0.255 142.065842 0.033 143.037155 0.065 143.06076 0.64 143.073456 0.091 144.044617 0.085 144.056168 0.052 144.068665 0.082 144.081299 0.076 145.040405 0.018 145.064819 0.043 145.076401 0.408 146.060471 0.083 146.071991 0.031 146.084229 0.045 147.055511 0.037 147.091599 0.034 148.076035 0.068 149.721909 0.029 153.045181 0.16 155.060699 0.049 156.068756 0.042 157.076492 0.132 158.059921 0.076 158.071945 0.19 159.05571 0.818 159.068039 0.113 159.079681 0.349 159.092422 0.216 160.063538 0.185 160.076355 0.015 160.08754 0.02 161.069458 0.021 161.071472 0.05 169.040344 0.036 170.046799 0.05 170.071884 1.976 171.056076 0.095 172.076401 0.071 173.084488 0.055 173.527466 0.019 175.087341 0.119 184.064224 0.017 185.071457 0.296 186.027771 0.061 186.06694 9.158 186.097229 0.048 186.106308 0.061 186.117554 0.029 187.074509 0.394 201.09024 0.066 201.927078 0.022 202.014542 0.043 202.05304 0.599 202.062256 0.424 202.097672 100.0 202.120544 0.02 202.132111 0.667 202.141998 0.699 202.154999 0.31 202.167679 0.143 202.179688 0.101 202.192978 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137731 PEPMASS=202.097 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=MCE-DRUG NAME=amezinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1[n+](-c2ccccc2)ncc(N)c1 INCHI=InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 INCHIAUX=VXROHTDSRBRJLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137731 SCANS=8007 50.522778 0.287 50.525772 0.28 54.034302 0.048 57.044849 0.029 70.028809 0.029 71.024109 0.054 77.0401 0.075 79.054337 0.084 85.03978 0.224 91.054367 0.774 93.057503 0.182 95.024155 0.326 95.049423 0.125 97.039825 0.047 104.049736 0.164 106.065308 1.199 107.049431 0.064 107.073212 0.152 108.080933 0.801 109.065071 0.067 112.050789 0.092 115.054642 0.035 117.057785 0.065 118.065323 0.48 119.037865 0.068 119.061485 0.021 120.080559 0.033 124.051598 0.029 129.070023 0.031 130.06546 0.118 131.073105 0.035 132.068726 0.039 132.08107 0.206 133.076401 0.139 134.060196 0.061 142.066177 0.027 143.060913 0.039 145.076218 0.115 146.08432 0.033 147.054977 0.024 147.091614 0.034 148.076111 0.038 149.721909 0.029 157.076492 0.115 159.068008 0.067 159.079758 0.026 159.092255 0.216 160.063553 0.022 161.069458 0.021 170.071793 1.453 173.084564 0.055 175.087387 0.119 185.071335 0.296 186.06691 0.7 187.074493 0.394 201.09024 0.066 201.927078 0.022 202.014542 0.043 202.05304 0.599 202.062256 0.424 202.097672 100.0 202.132111 0.667 202.141998 0.699 202.154999 0.31 202.167679 0.143 202.179688 0.101 202.192978 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010137732 PEPMASS=202.097 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=MCE-DRUG NAME=amezinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1[n+](-c2ccccc2)ncc(N)c1 INCHI=InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 INCHIAUX=VXROHTDSRBRJLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137732 SCANS=8008 40.018356 0.369 41.026127 0.531 41.038681 0.089 42.010124 0.099 42.033943 1.952 43.017967 2.678 43.02919 0.222 44.013191 0.377 44.04961 0.213 46.515324 0.102 46.517578 0.09 50.015285 0.616 51.023033 8.608 51.027168 0.194 52.018452 0.136 53.002365 0.144 53.038673 7.655 53.041641 0.172 54.027977 0.195 54.033913 35.245998 54.037113 0.858 54.040054 0.345 55.017967 0.44 55.029148 0.273 56.036987 0.593 56.049572 1.003 57.021305 0.099 57.033611 0.142 57.044823 1.101 58.028824 0.619 60.044559 0.176 63.023125 0.179 65.038651 9.851 65.042526 0.16 65.044701 0.195 66.033936 0.095 66.046486 0.843 67.025032 0.101 67.029137 3.745 67.033638 0.083 67.041924 0.108 67.054298 0.447 68.013153 3.147 68.036949 0.165 68.049393 0.136 69.02124 0.076 69.044792 0.502 70.028816 1.258 70.039993 0.342 71.023994 0.19 77.028404 0.151 77.038651 26.705999 77.043549 0.359 77.046577 0.534 77.049049 0.244 77.997536 0.567 78.03392 0.257 78.046494 1.083 79.054306 21.83 79.059372 0.441 79.062347 0.349 79.064934 0.214 80.049553 0.564 81.033607 0.517 81.044846 0.527 81.069916 0.225 82.028839 0.266 82.05265 0.119 83.036583 0.375 83.060928 0.081 84.032204 0.078 84.044434 0.183 84.055756 0.206 85.039749 1.492 89.038696 1.33 90.046555 0.366 91.041588 1.183 91.054329 40.494999 91.0606 0.511 91.064606 0.65 91.067604 0.386 91.071487 0.162 92.049614 2.035 92.062019 0.152 93.043839 0.258 93.046494 0.202 93.04995 0.135 93.057426 46.786999 93.06356 0.467 93.068329 0.937 93.070755 0.299 93.075439 0.201 94.041183 0.171 94.065315 0.5 95.024307 21.959 95.03511 0.494 95.038231 0.357 95.049217 100.0 95.055733 1.653 95.060165 1.471 95.063309 0.966 95.067505 0.413 95.071701 0.207 95.07563 0.089 96.044495 1.288 96.055542 0.27 97.039833 0.777 97.053383 0.228 102.046417 0.084 103.04216 0.101 103.054413 1.901 104.049667 33.115002 104.056908 0.58 104.062286 0.494 104.065681 0.273 105.028656 0.095 105.044922 17.24 105.057564 2.289 105.070175 0.423 106.042839 0.215 106.065323 31.597 106.072693 0.542 106.078033 0.371 106.081879 0.28 106.086807 0.116 107.049362 0.952 107.073135 9.348 107.080536 0.086 108.057968 0.108 108.080971 6.524 108.088303 0.083 109.03981 0.209 109.052231 0.247 109.065025 2.45 111.043877 0.203 112.050789 5.416 112.058922 0.084 114.046768 0.136 115.04245 0.168 115.054497 2.952 115.06424 0.096 116.049751 7.874 116.062096 0.599 117.057571 3.991 117.071114 0.102 118.041969 0.13 118.053207 0.593 118.065392 4.925 118.074059 0.083 119.036858 9.934 119.045174 0.135 119.053131 0.13 119.060669 1.713 119.072975 0.099 120.044685 0.318 120.081062 1.267 124.051025 0.194 126.066475 3.69 127.054573 0.111 128.049789 0.472 128.062347 0.684 129.045029 0.616 129.057571 0.141 129.070175 0.379 130.04129 0.284 130.056976 0.18 130.06546 12.507 130.074875 0.197 131.050751 0.322 131.060684 9.628 131.07283 1.128 131.084045 0.09 132.044769 2.104 132.068512 10.563 132.08046 0.829 132.091736 0.105 133.052551 1.938 133.076401 1.202 134.060349 2.215 134.07254 0.085 140.049866 0.251 141.058014 0.121 142.053009 1.349 142.065567 0.173 143.037155 0.342 143.060745 3.383 143.073456 0.481 144.044617 0.448 144.056168 0.275 144.068665 0.432 144.081299 0.403 145.040405 0.094 145.064819 0.227 145.076462 2.157 146.060471 0.441 146.071991 0.165 146.084167 0.238 147.055847 0.193 147.091553 0.107 148.075989 0.362 153.045181 0.847 155.060699 0.26 156.068756 0.222 157.076477 0.696 158.059921 0.4 158.071945 1.006 159.05571 4.321 159.068054 0.599 159.079681 1.844 159.092606 0.983 160.063538 0.976 160.076355 0.079 160.08754 0.105 161.071472 0.264 169.040344 0.192 170.046799 0.262 170.071945 10.442 171.056076 0.504 172.076401 0.374 173.084381 0.202 173.527466 0.1 175.087265 0.293 184.064224 0.088 185.071701 0.757 186.027771 0.323 186.06694 48.396999 186.097229 0.256 186.106308 0.321 186.117554 0.155 187.0746 0.468 202.098343 5.342 202.120544 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010137733 PEPMASS=202.097 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=MCE-DRUG NAME=amezinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1[n+](-c2ccccc2)ncc(N)c1 INCHI=InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 INCHIAUX=VXROHTDSRBRJLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137733 SCANS=8009 40.018261 0.313 41.026028 0.502 41.038681 0.089 42.010105 0.091 42.033836 1.897 43.017876 2.616 43.029041 0.137 44.0131 0.377 44.04953 0.178 46.515224 0.096 46.517578 0.09 50.015194 0.575 51.02293 8.608 51.027168 0.194 52.018295 0.136 53.002323 0.144 53.038563 7.618 53.041553 0.172 53.043049 0.15 54.033802 34.610001 54.0368 0.858 54.038433 0.75 54.039928 0.345 55.017864 0.422 55.02906 0.273 56.036873 0.593 56.049438 0.907 57.033466 0.142 57.044697 1.0 58.028706 0.619 60.044464 0.113 63.022995 0.155 65.038521 9.546 65.042526 0.16 65.044701 0.195 66.033806 0.084 66.046356 0.843 67.029007 3.583 67.054161 0.365 68.013016 2.906 68.036835 0.157 68.049271 0.136 69.044617 0.427 70.028679 1.16 70.039856 0.342 71.023872 0.19 77.038513 26.705999 77.043549 0.359 77.046532 0.534 77.048843 0.244 77.997398 0.541 78.033852 0.257 78.046349 1.047 79.054176 21.83 79.059372 0.441 79.062347 0.349 79.064796 0.214 80.049393 0.564 81.033478 0.517 81.044716 0.527 81.069748 0.225 82.028709 0.266 83.036476 0.375 84.044289 0.183 84.055626 0.197 85.039597 1.492 89.038521 1.298 90.046448 0.312 91.041435 1.183 91.054199 40.494999 91.0606 0.511 91.064438 0.65 91.067383 0.386 91.071487 0.162 92.049492 2.035 92.061737 0.149 93.04995 0.135 93.057297 46.786999 93.06356 0.467 93.06813 0.937 93.070816 0.299 93.075417 0.201 94.04097 0.164 94.065224 0.477 95.024162 21.959 95.034966 0.395 95.049057 100.0 95.055733 1.653 95.059898 1.471 95.063057 0.966 95.067482 0.413 95.071449 0.207 96.044365 1.288 96.055283 0.221 97.039734 0.777 97.053375 0.228 103.041847 0.101 103.054283 1.901 104.049538 32.950001 104.056908 0.58 104.062126 0.494 104.065559 0.273 105.044777 17.077 105.057457 2.289 105.070023 0.423 106.042755 0.148 106.06517 31.370001 106.072693 0.542 106.078033 0.371 106.081673 0.28 106.086807 0.116 107.049202 0.952 107.072998 9.348 107.080536 0.086 108.057602 0.108 108.080818 6.524 108.088303 0.083 109.039604 0.209 109.052155 0.247 109.064903 2.424 111.043755 0.173 112.050659 5.416 112.058922 0.084 114.046669 0.136 115.04213 0.129 115.054329 2.863 116.049622 7.874 116.062012 0.599 117.057434 3.898 118.041107 0.13 118.053108 0.537 118.065231 4.925 118.074059 0.083 119.036713 9.867 119.045174 0.135 119.053131 0.13 119.060524 1.713 119.073608 0.099 120.044579 0.318 120.08094 1.267 124.050919 0.18 126.06633 3.69 127.054489 0.111 128.049622 0.472 128.062195 0.642 129.044937 0.616 129.057434 0.141 129.069992 0.379 130.041077 0.247 130.065338 12.507 130.074875 0.197 131.060577 9.628 131.072769 1.128 131.084045 0.09 132.044632 2.03 132.068375 10.376 132.080444 0.829 132.091736 0.105 133.052429 1.938 133.076263 1.202 134.060242 2.215 140.049759 0.241 142.052902 1.315 142.065353 0.17 143.036774 0.342 143.060669 3.383 143.07338 0.381 144.044495 0.448 144.056076 0.275 144.068573 0.432 144.081192 0.392 145.039948 0.094 145.06488 0.201 145.07634 2.089 146.060318 0.344 146.071915 0.165 146.083984 0.182 147.055801 0.193 147.091721 0.107 148.075882 0.362 153.045059 0.847 155.060822 0.26 156.068817 0.222 157.076431 0.696 158.059906 0.4 158.071899 0.926 159.055588 4.321 159.067993 0.53 159.07959 1.84 159.092514 0.983 160.063477 0.976 160.087433 0.084 161.071655 0.224 169.040482 0.192 170.046829 0.262 170.071869 10.442 171.055969 0.504 172.076324 0.374 173.084427 0.198 175.08725 0.293 184.064224 0.088 185.07164 0.757 186.027557 0.291 186.066879 48.396999 186.097229 0.256 186.106308 0.321 186.117554 0.155 187.074615 0.468 202.098297 5.342 END IONS BEGIN IONS TITLE=CCMSLIB00010137734 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137734 SCANS=8010 41.038643 1.166 42.03389 0.143 42.524223 0.148 43.02504 0.184 50.015163 0.885 51.022976 6.264 52.018227 0.49 52.030796 0.272 53.038612 1.487 54.033871 0.371 55.017879 0.112 55.054272 0.154 61.007244 0.18 62.015125 0.768 63.022926 3.39 64.018166 0.149 64.030724 0.109 65.038551 25.135 65.041092 0.151 66.046448 0.111 67.041618 0.173 67.054207 0.328 74.015099 1.386 75.022919 4.978 76.018166 1.069 76.030746 1.642 77.038567 20.966999 77.040565 0.319 78.033821 0.888 78.046394 7.417 79.02903 0.097 79.041641 0.242 79.054214 1.75 80.049454 0.193 81.033524 0.197 81.044449 0.298 86.015068 0.256 87.022911 0.786 88.018127 0.15 88.030754 1.08 89.038567 4.593 90.033829 2.377 90.046394 2.645 91.041626 0.334 91.054192 54.380001 91.056755 0.592 92.049492 0.3 93.057396 0.109 93.06987 0.903 95.049141 20.257999 95.052689 0.139 96.044357 0.554 97.007294 0.115 98.01506 1.775 99.022911 0.423 100.018219 0.174 100.030754 0.325 101.038597 0.771 102.033844 1.714 102.046402 13.336 103.041641 0.477 103.054214 21.552 103.058159 0.15 104.049454 0.808 104.062042 3.324 105.044731 3.463 105.057312 0.111 105.069878 0.26 106.065048 0.176 109.064728 0.146 110.060043 0.178 111.022926 0.194 113.038589 1.694 114.033844 0.359 114.046417 1.192 115.041679 0.695 115.054253 26.812 115.057961 0.239 116.0495 2.487 116.062057 2.571 117.044731 2.208 117.057312 6.605 117.069878 2.599 118.06514 0.843 119.049164 1.278 119.072983 0.27 119.080498 0.209 119.085533 34.514999 119.088768 0.354 119.092041 0.108 119.095543 0.235 120.044418 2.528 120.08078 2.686 121.08847 0.489 122.01506 0.164 125.038582 0.385 126.033867 0.111 126.046417 4.564 127.041695 0.176 127.054245 9.782 127.057152 0.11 128.049515 3.998 128.059113 0.106 128.062073 46.678001 128.064362 0.255 128.067688 0.305 129.044754 1.359 129.057327 5.99 129.069901 2.529 130.040054 3.344 130.056274 0.103 130.059402 0.434 130.062256 0.113 130.06517 81.455002 130.068054 0.104 130.070847 0.688 130.077789 0.228 131.060593 0.161 131.072983 1.02 131.085571 0.249 132.057007 0.199 132.068268 0.195 132.080841 0.181 133.052277 0.175 134.060074 1.827 134.096542 0.583 135.055191 0.199 135.104248 0.942 136.112198 0.359 137.038681 0.192 138.033905 0.105 138.04657 0.162 139.054291 2.612 140.04953 4.274 140.062164 0.236 141.057343 11.783 141.069901 1.427 142.052597 1.811 142.065186 33.310001 142.06868 0.13 142.071701 0.224 142.077682 0.548 143.06044 0.473 143.066254 0.391 143.072998 66.119003 143.079605 0.39 143.081772 0.182 143.085556 5.246 144.05574 9.516 144.06842 0.42 144.07402 0.576 144.080795 100.0 144.083511 0.112 144.087448 0.777 144.089478 0.345 145.064819 10.942 145.07605 1.375 145.081787 0.355 145.088623 60.818001 145.091324 0.124 145.095474 0.368 145.101501 0.239 146.060074 1.462 146.083893 0.622 146.096405 1.013 149.701111 0.167 149.705383 0.226 149.708099 0.109 149.713776 0.351 149.71611 0.364 149.718124 0.265 149.720703 0.129 149.72641 0.235 149.730438 0.159 150.046448 0.874 151.054321 0.189 152.0495 0.437 152.062088 1.499 153.044724 0.334 153.057343 1.787 153.069946 0.35 154.040009 0.169 154.053009 0.212 154.055573 0.128 154.057693 0.301 154.065125 58.932999 154.072495 0.461 155.060394 8.354 155.072937 33.748001 155.08049 0.231 156.05571 0.324 156.068207 20.26 156.072098 0.112 156.080795 14.231 157.07605 17.438 157.088715 4.635 158.081497 0.227 158.088837 0.235 158.096497 46.161999 158.104248 0.332 159.091812 0.233 160.075836 0.371 160.112183 4.344 161.038635 0.293 161.107651 0.256 162.046463 0.111 163.054306 0.306 164.049561 0.44 165.057373 0.115 166.065277 1.005 167.060516 0.169 167.073135 0.923 168.055923 0.251 168.068314 0.47 168.080917 2.84 169.076157 2.537 169.088715 1.122 170.06015 0.461 170.071381 2.992 170.084076 2.434 170.08783 0.279 170.096527 57.002998 170.105225 0.334 170.107361 0.152 171.066727 1.781 171.083221 0.123 171.091797 22.636999 171.096146 0.111 171.10437 9.216 172.09082 0.518 172.099625 79.457001 172.108444 0.393 172.111008 0.232 173.107513 1.249 173.520538 0.269 173.524048 0.3 173.532227 0.28 174.046692 0.155 174.091492 0.34 176.06218 0.111 177.057266 0.135 179.060547 3.12 180.055832 0.358 180.068375 0.304 181.063675 0.201 181.076248 0.249 182.071472 0.685 183.092072 0.178 185.107697 0.423 187.123276 4.108 195.067184 0.363 195.091965 0.467 197.095215 0.719 212.118454 0.6 297.11615 0.206 313.144653 0.16 314.141235 0.64 330.1716 38.676998 330.263428 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010137735 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137735 SCANS=8011 79.054146 0.466 81.044449 0.772 91.054092 5.221 103.053886 0.627 115.054207 0.75 117.069778 2.304 119.085449 16.978001 119.095543 0.607 120.080627 1.25 121.08847 1.265 128.062073 1.809 129.069656 0.412 130.065201 1.39 131.07283 0.873 134.096542 1.508 135.104248 2.436 136.112198 0.929 143.07312 0.734 143.085602 4.029 144.055573 2.321 144.080841 6.572 145.088654 12.154 145.101822 0.618 146.096283 0.686 154.065094 1.551 155.073013 3.442 156.05571 0.837 156.080643 0.798 158.081497 0.588 158.096527 27.479 160.112198 11.231 161.107651 0.661 168.055984 0.649 168.081146 1.079 170.070602 0.855 170.09668 14.936 171.091537 0.816 171.104752 1.009 172.099792 11.857 173.520096 0.695 173.532227 0.725 183.092072 0.461 185.107697 1.092 187.123276 10.621 195.067184 0.938 195.091965 1.208 197.095215 1.859 212.118454 1.552 297.11615 0.531 313.144653 0.413 314.141235 1.654 330.1716 100.0 330.263428 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010137736 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137736 SCANS=8012 79.054146 1.696 81.044449 2.808 91.054092 19.002001 103.053886 2.283 115.054207 2.73 117.069778 8.386 119.085449 61.787998 119.095543 2.208 120.080627 4.548 121.08847 4.604 128.062073 6.582 129.069656 1.5 130.065201 5.059 131.07283 3.176 134.096542 5.487 135.104248 8.864 136.112198 3.382 143.07312 2.671 143.085602 14.662 144.055573 8.446 144.080841 23.917 145.088654 44.230999 145.101822 2.25 146.096283 2.497 154.065094 5.645 155.073013 12.525 156.05571 3.046 156.080643 2.904 158.081497 2.139 158.096527 100.0 160.112198 40.872002 161.107651 2.407 168.055984 2.363 168.081146 3.928 170.070602 3.113 170.09668 54.355999 171.091537 2.968 171.104752 3.671 172.099792 43.150002 173.520828 2.424 173.532227 2.638 183.092072 1.679 185.107697 3.976 187.123276 38.652 195.067184 3.414 195.091965 4.397 197.095215 6.766 212.118454 5.647 297.11615 1.934 313.144653 1.503 314.141235 6.018 330.172424 17.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010137737 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137737 SCANS=8013 173.519394 0.695 330.171539 100.0 330.263428 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010137738 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137738 SCANS=8014 79.054146 1.988 91.054245 19.66 103.054077 2.385 115.054001 1.792 117.069908 9.24 119.08564 67.064003 119.095642 1.907 120.080719 5.333 121.088562 5.397 128.062134 5.779 129.069656 1.759 130.065369 3.714 131.073395 2.399 134.096649 5.383 135.104431 8.731 136.112274 3.965 143.07283 2.871 143.085739 16.042 144.055725 9.726 144.080963 25.709999 145.088776 41.256001 146.096359 2.517 154.065186 6.619 155.073196 12.759 156.055725 3.571 156.08078 2.559 158.09668 100.0 160.112274 37.98 161.107193 2.822 168.055984 2.771 168.081497 4.606 170.07077 3.447 170.096802 53.313999 171.091705 3.48 171.10495 3.157 172.099869 44.637001 173.519363 2.424 183.092072 1.968 185.107788 4.661 187.123322 39.699001 195.066986 2.873 195.092148 3.333 197.095276 7.932 212.118454 5.158 297.11615 2.267 313.144653 1.762 314.140564 7.056 330.172211 20.671 END IONS BEGIN IONS TITLE=CCMSLIB00010137739 PEPMASS=330.171 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=MCE-DRUG NAME=Dapivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137739 SCANS=8015 173.519394 0.695 330.171539 100.0 330.263428 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010137740 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137740 SCANS=8016 41.038647 1.494 51.022949 3.603 55.017796 1.019 62.015148 0.409 63.022915 3.512 65.038559 70.521004 75.022896 1.526 77.038528 1.372 89.038582 0.422 90.046341 0.597 91.054184 94.289001 91.057144 0.843 91.059792 1.223 92.049492 0.374 93.033485 3.522 95.049118 1.457 103.054222 2.241 104.062004 2.718 105.069862 0.979 111.044067 14.076 115.054184 0.988 116.049347 0.822 117.057152 0.685 118.041237 0.407 118.052467 0.747 119.049141 19.726 120.044357 3.075 121.028374 100.0 121.030586 0.693 121.033516 0.89 121.03936 10.667 121.04908 0.763 122.01503 0.463 128.049026 0.803 128.062073 0.445 129.070206 0.668 131.049225 0.663 131.085556 1.927 133.101181 8.329 146.060165 4.998 147.026321 7.478 147.044098 93.007004 147.050888 0.581 148.034103 8.703 149.016815 0.789 149.708176 0.593 149.710236 0.837 149.715149 2.3 149.717667 1.736 149.724869 0.659 149.726913 0.648 150.046432 1.094 152.062042 1.418 162.018829 2.874 163.054291 0.708 172.039444 2.839 173.517181 0.817 173.519287 1.228 173.523956 1.626 173.528366 1.444 173.532883 0.7 174.046478 0.374 174.054977 0.422 175.039139 54.917 175.043823 0.367 176.062256 1.552 178.077682 0.383 181.065964 0.834 200.034164 1.757 210.05571 2.081 212.07164 0.771 220.075607 0.388 224.071091 1.15 228.040848 4.63 238.050079 1.654 238.087738 0.681 248.070816 0.769 251.071289 1.128 253.122635 21.297001 256.047119 4.109 265.07959 2.283 266.081543 7.249 266.086853 21.712 267.095428 0.705 279.095306 0.667 294.076538 7.106 295.126862 34.025002 306.150055 1.372 317.126617 1.02 334.153961 1.387 398.174194 1.341 426.169952 1.119 436.165009 0.968 437.149689 1.927 454.178467 3.244 482.184387 2.182 END IONS BEGIN IONS TITLE=CCMSLIB00010137741 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137741 SCANS=8017 55.017757 1.039 65.038528 12.415 91.054146 90.164001 91.059792 1.247 93.033607 1.356 95.049118 1.485 103.054253 1.782 105.069855 0.998 111.044128 9.936 116.049347 0.838 119.049149 16.658001 120.044327 3.135 121.028389 100.0 121.03907 10.074 121.04908 0.778 128.049026 0.818 129.070206 0.681 131.085556 1.964 133.101181 8.489 146.060181 5.094 147.044128 56.195999 148.034225 1.467 162.01886 2.929 172.039444 2.893 173.517181 0.832 173.519287 1.251 173.528366 1.472 173.532883 0.713 175.039154 55.972 181.065964 0.85 200.034164 1.791 210.05571 2.121 212.07164 0.786 224.071091 1.172 228.040848 4.72 238.050079 1.686 238.087738 0.694 248.070831 0.783 251.071289 1.15 253.122635 21.705999 256.047119 4.188 266.081543 7.389 266.084961 12.632 294.07663 7.243 295.127106 25.503 306.150055 1.398 317.126617 1.039 334.153961 1.413 398.174194 1.367 426.169952 1.14 436.165009 0.986 437.149689 1.964 454.178467 3.307 482.184387 2.224 END IONS BEGIN IONS TITLE=CCMSLIB00010137742 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137742 SCANS=8018 55.017757 1.039 65.038528 12.415 91.054176 90.164001 91.059792 1.247 93.033607 1.356 95.049164 1.343 103.054253 1.782 105.069855 0.998 111.044128 9.936 116.049347 0.838 119.049149 16.658001 120.044281 3.135 121.028427 100.0 121.039108 10.074 121.04908 0.778 128.049026 0.818 129.070206 0.681 131.085449 0.699 133.101212 1.148 146.060226 5.094 147.044189 56.195999 148.034225 1.467 162.018967 2.929 172.039642 2.893 173.517181 0.832 173.532883 0.713 175.039246 4.404 181.065964 0.85 210.05571 2.121 212.07164 0.786 224.07164 0.725 228.041031 0.843 238.050079 1.686 238.087738 0.694 248.070984 0.783 266.084961 12.632 295.127289 16.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010137743 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137743 SCANS=8019 91.054199 73.169998 95.049202 1.944 120.044502 2.665 121.028381 100.0 131.085617 2.57 133.101288 8.853 146.060028 2.004 147.044098 66.998001 162.018738 3.103 172.039413 2.892 173.519287 1.638 175.039108 54.529999 200.034317 1.483 224.070755 1.534 228.040604 5.727 248.070663 1.017 251.071274 1.505 253.122375 20.479 256.04718 1.614 266.081512 9.67 294.076202 8.228 295.126678 33.377998 306.149841 1.127 317.126617 1.36 334.153961 1.85 398.172546 1.789 436.165009 1.291 437.148071 2.57 END IONS BEGIN IONS TITLE=CCMSLIB00010137744 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137744 SCANS=8020 91.054024 74.013 95.048912 1.649 120.044235 3.652 121.028267 47.577 121.038704 1.714 131.085495 2.166 133.101089 15.166 147.044052 39.220001 172.039047 2.082 173.528366 2.629 175.039169 100.0 200.034058 3.199 228.041046 8.432 251.07132 1.74 253.122818 38.780998 256.047119 7.482 266.081726 3.574 294.077026 12.94 295.127441 44.877998 306.150208 2.498 398.176514 1.735 426.169952 2.037 437.151794 2.672 454.178467 5.908 482.184387 3.973 END IONS BEGIN IONS TITLE=CCMSLIB00010137745 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137745 SCANS=8021 41.038639 1.613 42.033878 2.702 46.065025 4.646 55.01786 63.356998 55.054249 4.751 56.049484 14.11 65.038612 0.835 67.041634 1.157 67.054192 2.074 68.049469 0.879 80.049431 0.886 82.065002 5.059 84.04435 3.867 84.080666 68.397003 106.040009 0.919 134.096451 4.246 138.079041 1.512 138.091339 100.0 138.093735 1.45 149.707123 1.042 149.710495 1.225 149.714798 5.222 149.717148 4.647 149.719193 3.278 149.722031 1.198 149.726166 0.914 149.730103 0.895 172.061584 1.959 173.518433 2.694 173.521561 1.64 173.524628 3.677 173.529846 2.711 180.051834 7.976 207.149826 2.157 255.135727 2.344 277.120483 2.683 295.13089 4.169 297.146729 3.073 323.125305 1.085 368.18576 2.82 432.216125 3.863 505.267853 25.951 END IONS BEGIN IONS TITLE=CCMSLIB00010137746 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137746 SCANS=8022 46.065025 6.793 55.017765 7.888 56.049397 4.313 82.064926 7.396 84.044319 3.279 84.080566 100.0 134.096466 6.208 138.079041 2.21 138.091278 66.056999 172.061584 2.863 173.518433 3.938 173.522858 4.87 173.525146 5.123 173.529846 3.963 180.05188 11.661 207.149826 3.153 255.135727 3.427 277.120483 3.922 295.131042 6.095 297.147064 4.064 368.18576 4.123 432.216125 5.648 505.267853 37.941002 END IONS BEGIN IONS TITLE=CCMSLIB00010137747 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137747 SCANS=8023 46.065006 5.006 55.017757 7.888 56.049397 4.313 82.064957 7.396 84.044319 3.279 84.080559 100.0 134.096466 6.208 138.091263 54.261002 172.061584 2.863 173.517914 3.825 173.529846 3.963 180.052002 11.661 207.149872 3.153 277.120483 3.922 295.131012 6.095 297.146667 3.559 END IONS BEGIN IONS TITLE=CCMSLIB00010137748 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137748 SCANS=8024 138.091263 8.074 173.522858 12.835 505.267853 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137749 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137749 SCANS=8025 46.065041 10.283 55.017784 4.163 82.064873 7.197 84.080582 65.859001 138.079041 3.346 138.091278 100.0 173.518936 5.962 173.525146 7.755 180.051208 3.424 207.14978 4.666 255.135727 5.188 295.131073 4.646 297.14743 6.153 368.18576 6.242 432.216125 8.55 END IONS BEGIN IONS TITLE=CCMSLIB00010137750 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137750 SCANS=8026 55.017776 9.067 84.080566 100.0 134.09668 7.557 138.091263 48.896 173.517914 10.876 180.052307 13.345 END IONS BEGIN IONS TITLE=CCMSLIB00010137752 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAS0728 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1 INCHIAUX=JCCIICHPRAAMGK-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137752 SCANS=8028 84.08062 72.063004 138.091293 100.0 173.518936 15.552 295.131042 10.947 297.146973 10.652 432.2164 18.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010137753 PEPMASS=303.17 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=MCE-DRUG NAME=trichostatin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 INCHIAUX=RTKIYFITIVXBLE-QEQCGCAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137753 SCANS=8029 41.038628 0.13 42.033886 10.693 43.017834 0.389 44.049541 0.238 50.015148 0.192 51.022968 2.445 52.030781 0.531 53.038609 2.289 54.033852 0.122 55.017822 0.204 55.041691 0.091 55.054272 0.131 61.010593 0.131 62.018364 0.279 63.022919 0.536 65.038559 4.476 66.046394 0.07 67.054153 0.396 68.049431 0.142 69.03334 0.269 74.015022 0.088 75.022926 0.102 76.030754 0.096 77.038559 5.354 78.033791 0.119 78.046387 3.324 79.021187 0.094 79.041618 0.685 79.054184 10.291 79.056465 0.179 80.049431 1.252 81.033478 0.148 81.057259 0.438 81.069687 0.187 89.038521 0.103 90.033836 0.389 90.046371 0.065 91.054192 10.694 91.056961 0.12 92.049461 0.956 92.062035 2.203 93.057259 0.649 93.069817 3.968 94.065094 0.516 95.049118 18.620001 95.052017 0.224 95.085396 0.19 96.008072 0.093 96.044357 0.224 98.015083 0.074 98.059891 0.19 100.075813 0.097 102.046364 0.19 103.054207 2.278 104.049454 10.206 104.052971 0.136 105.044724 2.868 105.046951 0.064 105.057281 10.535 105.060577 0.135 105.069878 0.274 106.065086 4.622 106.067352 0.065 107.049156 0.109 107.072899 5.049 108.056877 0.121 108.08065 1.003 109.052101 1.307 109.064796 0.178 110.060036 0.74 112.038864 0.109 112.075432 0.105 113.038521 0.062 115.054184 0.165 117.057373 0.236 118.065109 2.226 119.001183 0.118 119.07299 1.064 120.08075 11.867 120.082886 0.079 120.087814 0.181 121.064766 3.772 121.086006 0.06 121.088562 4.651 122.060013 0.096 122.096405 7.765 123.068123 0.125 123.080437 1.161 126.046356 0.157 126.054962 3.486 126.09137 0.2 127.054237 0.077 128.061996 0.698 128.070618 1.588 130.065079 0.249 132.044418 0.063 132.080826 0.545 133.088608 0.739 134.060059 0.345 134.096436 1.759 135.091873 0.11 136.07576 1.921 137.011673 0.274 137.083389 0.147 138.091385 0.278 139.05423 0.187 140.070862 0.486 144.080994 0.15 145.064728 0.066 146.060944 0.106 146.096436 0.407 146.996613 0.153 147.067947 0.088 147.091827 0.158 147.104477 0.167 148.047668 0.416 148.060516 0.077 148.063904 0.136 148.066635 0.203 148.068665 0.623 148.075684 100.0 148.082001 0.747 148.084671 0.279 148.088898 0.114 148.097824 0.407 148.104431 0.496 148.112 2.202 149.059814 3.287 149.079086 0.08 149.708405 0.061 149.712448 0.19 149.715057 0.184 149.718033 0.255 149.723465 0.121 150.046448 0.399 151.054153 0.087 152.062088 0.693 153.069901 0.086 154.065094 0.158 154.086395 1.187 155.021912 0.156 156.080841 0.065 157.088531 0.333 158.096741 0.283 159.104111 0.164 160.112244 0.374 161.08374 0.425 161.120285 0.243 162.091324 0.158 163.099197 0.254 164.070877 0.489 165.006989 0.449 165.079239 0.125 167.070511 0.246 170.096268 0.281 171.104324 0.585 172.112366 0.69 173.120193 0.135 173.523972 0.153 173.528198 0.164 174.128906 0.089 175.086929 0.393 175.100708 0.127 176.10733 0.876 177.115341 0.488 178.123047 4.539 182.081543 1.25 184.112366 0.472 185.120331 0.377 186.128082 0.488 187.135895 0.15 190.122971 1.148 193.09758 1.181 194.097183 0.172 196.113434 0.127 198.128006 0.189 199.135849 0.269 200.107178 0.28 200.144135 0.154 201.115646 0.099 208.112778 0.173 209.120514 0.149 210.128708 0.307 211.136292 0.409 214.122818 0.329 214.159515 0.433 215.131744 0.182 223.944504 0.132 224.143997 0.43 224.946503 0.241 225.010742 0.287 225.151489 0.272 226.159775 0.485 227.131012 0.175 228.138962 0.423 229.134293 0.276 237.116287 0.109 242.154572 1.589 252.137787 0.284 257.165253 0.296 267.149811 0.284 268.157959 0.102 270.135803 0.059 270.149536 6.319 275.175873 0.187 285.160767 0.488 303.171448 3.516 303.21405 0.201 END IONS BEGIN IONS TITLE=CCMSLIB00010137754 PEPMASS=303.17 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=MCE-DRUG NAME=trichostatin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 INCHIAUX=RTKIYFITIVXBLE-QEQCGCAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137754 SCANS=8030 42.033783 4.242 43.017803 0.482 44.049541 0.167 53.038464 0.389 55.017735 0.253 55.054272 0.162 61.010593 0.163 62.018364 0.346 65.038376 0.191 67.054108 0.492 69.03334 0.334 77.038597 0.392 79.021187 0.117 79.054047 4.425 80.049278 0.781 81.057106 0.215 81.069687 0.232 91.054077 4.412 92.049431 0.335 92.06189 0.606 93.057144 0.757 93.069733 4.921 94.065033 0.499 95.048958 2.851 95.08535 0.236 96.008072 0.115 98.059891 0.235 100.075813 0.12 103.054138 1.222 104.049294 0.224 105.044594 0.518 105.057198 2.915 105.069954 0.34 106.064888 0.276 107.049202 0.135 107.072853 1.431 108.08065 1.244 109.052101 1.62 110.060013 0.533 112.038864 0.135 112.075432 0.131 117.057549 0.265 118.065033 1.52 119.073044 0.458 120.080711 14.715 120.087814 0.224 121.064774 4.677 121.08857 5.767 122.096436 9.628 123.068123 0.155 123.080444 1.44 126.054962 4.323 126.09137 0.248 128.070618 1.969 132.080872 0.676 133.088547 0.916 134.060059 0.428 134.096436 2.182 135.091873 0.136 136.07576 2.382 137.011612 0.339 137.083389 0.182 138.091339 0.344 140.070862 0.603 144.080994 0.186 146.060944 0.132 146.096436 0.505 146.996613 0.189 147.104431 0.208 148.047668 0.516 148.075714 100.0 148.09761 0.505 148.104431 0.615 148.112061 2.73 149.059845 4.076 149.723465 0.15 154.086395 1.472 155.021912 0.193 157.08847 0.413 158.096741 0.351 159.104111 0.203 160.112244 0.464 161.08374 0.527 161.120285 0.302 162.091324 0.195 163.099197 0.315 164.070877 0.607 165.006989 0.556 165.079239 0.155 167.070511 0.305 170.096268 0.349 171.10434 0.725 172.112396 0.855 173.120193 0.168 173.524521 0.19 173.528198 0.203 174.128906 0.111 175.086929 0.488 175.100708 0.158 176.107346 1.086 177.115341 0.605 178.123047 5.628 182.081543 1.55 184.11235 0.585 185.120331 0.468 186.128082 0.606 187.135895 0.186 190.122971 1.424 193.09758 1.465 194.097183 0.214 196.113434 0.158 198.128006 0.234 199.135849 0.333 200.107193 0.347 200.144135 0.191 201.115646 0.123 208.112778 0.215 209.120514 0.184 210.128708 0.381 211.136292 0.507 214.122803 0.407 214.159515 0.537 215.131744 0.226 223.944504 0.163 224.143997 0.533 224.946503 0.299 225.010742 0.356 225.151489 0.337 226.159775 0.601 227.131012 0.218 228.138962 0.525 229.134293 0.342 237.116287 0.135 242.154587 1.97 252.137787 0.353 257.165253 0.367 267.149811 0.352 268.157959 0.126 270.149719 7.836 275.175873 0.232 285.160767 0.605 303.171448 4.36 303.21405 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010137755 PEPMASS=303.17 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=MCE-DRUG NAME=trichostatin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 INCHIAUX=RTKIYFITIVXBLE-QEQCGCAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137755 SCANS=8031 42.033783 5.873 43.017792 0.667 44.049541 0.231 53.038464 0.539 55.017735 0.351 55.054272 0.224 61.010479 0.22 62.018364 0.406 65.038376 0.264 67.05407 0.681 69.033463 0.253 77.038597 0.543 79.054047 6.126 80.049278 1.081 81.057106 0.297 81.069756 0.321 91.054077 6.107 92.049431 0.464 92.06189 0.839 93.057144 1.049 93.06971 6.812 94.064964 0.691 95.048965 3.946 95.08535 0.326 98.059753 0.325 103.054138 1.692 104.049294 0.31 105.044594 0.716 105.057198 4.035 105.069992 0.47 106.064888 0.382 107.072861 1.981 108.080536 1.004 109.052094 1.445 110.060013 0.737 117.057549 0.367 118.065025 2.104 119.073044 0.634 120.080704 20.371 120.087814 0.311 121.064705 1.567 121.088539 7.983 122.096397 1.967 123.08046 0.35 132.080872 0.936 133.088547 1.268 134.060089 0.593 134.096405 3.02 136.075745 0.688 137.011612 0.47 138.091339 0.477 144.080994 0.258 146.096497 0.699 147.104431 0.287 148.075668 100.0 148.097549 0.699 148.112061 3.78 155.021912 0.268 157.08847 0.572 158.096741 0.486 159.104111 0.281 160.112061 0.642 161.08371 0.701 161.120377 0.35 162.091324 0.271 163.099213 0.399 170.096268 0.483 171.104309 1.003 172.112473 1.184 173.119995 0.211 173.528198 0.281 175.100708 0.219 176.107361 1.165 177.115509 0.367 184.112427 0.809 185.120407 0.648 186.128052 0.721 194.097183 0.296 196.113434 0.218 198.128006 0.324 199.135803 0.461 200.107544 0.417 208.112778 0.298 209.120407 0.255 210.128708 0.527 224.14476 0.223 END IONS BEGIN IONS TITLE=CCMSLIB00010137756 PEPMASS=303.17 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=MCE-DRUG NAME=trichostatin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 INCHIAUX=RTKIYFITIVXBLE-QEQCGCAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137756 SCANS=8032 43.017826 0.278 61.010704 0.163 62.01833 0.346 67.05426 0.131 69.033279 0.334 79.021187 0.117 81.06955 0.116 91.054077 0.453 93.069717 2.202 94.065254 0.164 95.048897 0.221 96.008072 0.115 98.060089 0.155 100.075813 0.12 105.069839 0.115 107.049202 0.135 107.0728 0.282 108.080635 1.244 109.052078 1.62 112.038864 0.135 112.075432 0.131 118.065063 0.257 120.080727 0.886 121.06472 4.677 121.088547 5.399 122.096359 5.838 123.068123 0.155 123.08036 1.199 126.054848 2.405 126.091202 0.248 128.07045 0.979 134.059982 0.121 134.09642 1.344 135.091873 0.136 136.075638 2.021 137.083389 0.182 140.070663 0.34 146.060944 0.132 146.096191 0.134 146.996613 0.189 148.075668 100.0 148.104156 0.615 148.11203 1.652 149.059769 2.483 154.086304 0.679 160.1129 0.129 161.083649 0.527 161.120209 0.302 163.099136 0.315 164.070892 0.232 165.00705 0.556 165.079239 0.155 167.070374 0.305 171.104462 0.132 172.112228 0.689 173.120361 0.168 173.524521 0.19 174.128906 0.111 175.086807 0.488 176.10733 1.086 177.115372 0.605 178.122925 2.174 182.081192 0.356 184.11203 0.14 185.120148 0.198 186.128159 0.606 187.135712 0.186 190.122925 1.418 193.097595 0.686 199.135895 0.27 200.106888 0.347 200.144135 0.191 201.115646 0.123 209.120651 0.159 211.136063 0.507 214.122955 0.407 214.159531 0.537 215.131744 0.226 224.1436 0.533 225.01091 0.111 225.15123 0.337 226.159897 0.427 227.131012 0.218 228.138763 0.525 237.116287 0.135 242.154556 1.523 252.137344 0.353 267.150299 0.146 268.157959 0.126 270.149689 2.68 303.171143 0.261 303.215515 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010137757 PEPMASS=303.17 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=MCE-DRUG NAME=trichostatin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 INCHIAUX=RTKIYFITIVXBLE-QEQCGCAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137757 SCANS=8033 62.018425 0.257 93.069839 1.301 108.080772 0.991 109.052155 1.117 120.081055 0.423 121.064873 3.7 121.088676 2.97 122.096481 11.764 123.080513 1.759 126.055023 5.282 126.091576 0.251 128.070709 2.405 134.096634 0.558 136.075867 2.91 140.070969 0.736 148.047668 0.631 148.075806 100.0 148.097687 0.545 148.104828 0.504 148.112122 1.552 149.059891 4.981 149.723465 0.183 154.086441 1.798 161.084061 0.265 161.120285 0.228 163.099274 0.322 164.070862 0.741 165.006851 0.338 167.070679 0.305 172.112732 0.191 175.087112 0.41 176.107391 0.559 177.115158 0.403 178.123093 6.876 182.081619 1.894 186.128006 0.422 187.136108 0.2 190.123016 1.74 193.097565 1.79 211.136673 0.374 214.122498 0.238 214.159485 0.459 223.944504 0.2 224.144165 0.621 224.946503 0.365 225.010696 0.435 225.151962 0.22 226.159698 0.735 228.139191 0.555 229.134293 0.418 242.154617 2.407 252.138321 0.356 257.165253 0.448 267.149597 0.43 270.14975 9.574 275.175873 0.284 285.160767 0.739 303.171478 5.327 303.212921 0.305 END IONS BEGIN IONS TITLE=CCMSLIB00010137758 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137758 SCANS=8034 51.022938 0.129 53.038631 0.049 63.022911 0.049 65.038597 4.56 65.041763 0.08 66.046402 0.046 68.997139 0.053 69.521324 0.071 70.028824 0.603 75.022881 0.163 76.272934 0.191 76.275078 0.047 76.278435 0.177 77.038582 0.13 79.021309 0.103 80.0495 0.121 80.52961 0.102 80.535019 0.11 81.033569 0.105 89.038551 2.445 90.033867 0.501 91.041618 0.102 91.054237 0.07 92.025711 0.051 92.049507 3.755 93.0336 0.943 94.040535 0.117 94.065056 0.072 95.049126 0.498 102.033791 0.185 103.041588 0.076 104.025635 0.216 104.049515 0.321 105.033386 0.117 105.044731 0.098 108.044502 0.145 109.052444 0.153 110.060173 1.13 111.044113 1.251 114.033791 0.116 115.054367 0.1 116.049461 6.617 116.051743 0.069 117.033791 0.086 117.044777 0.326 117.057343 0.085 118.05246 0.053 119.036613 0.763 119.060486 0.108 120.044479 16.070999 120.064476 0.099 121.039726 0.304 128.049576 1.502 129.044815 2.18 130.028854 2.297 130.039841 0.244 131.060486 0.901 132.044495 2.0 132.056046 0.09 132.068283 0.138 133.076111 0.184 134.06015 1.029 135.043839 0.074 135.05545 1.658 137.047302 0.613 139.054199 0.098 140.049469 0.128 141.044861 0.354 142.052704 0.082 143.060516 3.573 144.044525 7.755 144.055664 0.067 145.03978 3.653 145.052231 0.102 145.064728 0.107 145.076141 0.142 146.023834 0.111 146.04747 0.142 146.060226 0.808 147.055496 0.155 149.038528 0.061 149.707809 0.049 149.709381 0.047 149.712631 0.206 149.715424 0.27 149.718613 0.175 149.722275 0.049 150.046371 0.324 150.055145 0.556 152.049606 0.067 152.061935 0.064 153.044922 1.002 153.057358 0.062 154.065109 0.319 155.060318 0.05 157.063644 0.05 158.071579 0.295 159.055496 1.535 160.039612 0.3 160.051315 0.114 160.063705 0.113 161.03479 0.457 161.071182 1.032 161.085632 0.075 162.023178 0.134 162.047073 0.072 162.055069 18.299999 162.058014 0.052 162.086777 0.123 163.050461 0.361 164.049469 0.26 165.04454 0.046 166.065308 0.152 167.072983 0.079 168.056 0.729 169.039856 1.205 169.06485 0.173 170.046921 0.087 170.060089 0.112 170.071564 5.941 171.055618 6.661 172.063553 0.187 173.51825 0.067 173.522095 0.095 173.524612 0.144 173.527695 0.117 175.041779 0.069 177.057434 0.285 177.066284 1.567 178.065186 0.274 179.044785 0.069 179.060471 0.341 180.068298 0.066 180.080795 0.048 181.076157 0.311 182.060287 0.974 183.055756 0.111 184.075745 0.094 185.05867 0.21 185.07103 0.061 186.066528 11.199 187.050552 4.117 188.049393 0.046 189.066132 1.095 190.06488 0.092 191.060486 0.172 192.068222 0.073 193.076324 0.081 195.067459 0.069 196.029266 0.092 196.050919 4.543 198.0672 0.067 205.076431 0.478 206.060715 0.1 207.079254 0.696 207.092041 0.088 208.063507 0.174 208.087143 0.766 209.071304 0.942 210.05545 0.145 211.062225 0.297 211.084534 0.07 212.070618 0.681 213.077682 2.007 214.061569 2.948 218.071671 0.05 220.063004 0.079 221.071243 0.087 222.10405 0.085 222.582077 0.129 223.087173 0.363 230.071655 0.1 231.079269 0.139 231.587357 0.113 232.087372 0.202 233.071503 1.04 233.097015 0.081 234.079086 0.184 234.103287 0.175 235.074356 0.148 235.087051 0.524 236.082199 1.254 237.06636 12.408 237.089935 0.062 246.066498 0.068 248.082199 0.112 249.089966 0.417 250.097839 2.436 251.081772 0.239 252.583511 0.389 253.085648 0.147 255.07811 0.088 256.074524 0.069 257.082214 0.27 258.09021 0.754 259.074097 0.054 259.098022 0.812 260.082275 0.566 261.066589 0.229 261.589203 0.193 262.097931 0.875 263.081696 0.125 263.086761 0.295 263.092896 0.189 264.077057 4.661 277.084991 0.072 277.108856 0.512 278.021484 0.254 278.036041 0.172 278.074554 0.115 278.078766 0.116 278.085388 0.129 278.092834 31.018 278.110504 0.092 278.128296 0.115 278.150726 0.14 278.164459 0.228 279.125275 0.257 284.069885 0.05 285.077484 0.257 286.085419 0.176 287.09314 3.424 287.129761 0.079 288.07724 0.505 288.100677 0.066 304.974091 0.107 304.998108 0.239 305.021545 0.714 305.039246 0.593 305.07312 1.283 305.077271 0.043 305.08252 0.097 305.086975 0.061 305.103912 100.0 305.119873 0.076 305.123901 0.091 305.144043 0.102 305.16983 0.517 305.18631 0.735 305.2099 0.246 305.231537 0.121 322.015472 0.16 322.041016 0.455 322.061737 0.487 322.095367 0.774 322.130707 60.943001 322.22052 0.309 END IONS BEGIN IONS TITLE=CCMSLIB00010137759 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137759 SCANS=8035 65.038658 4.56 65.041763 0.08 69.521324 0.071 70.028839 0.603 76.272934 0.191 76.278435 0.177 77.038757 0.079 79.021309 0.103 80.049576 0.121 80.52961 0.102 80.535019 0.11 81.033592 0.105 89.038727 1.345 90.034119 0.324 92.049583 3.755 93.033646 0.943 94.040535 0.117 95.049301 0.498 104.025833 0.094 104.049652 0.321 105.0448 0.098 108.044571 0.145 109.052666 0.127 110.060211 1.13 111.044212 1.251 115.05452 0.1 116.049637 3.172 117.03466 0.08 117.044884 0.295 117.057343 0.085 119.036865 0.473 119.060486 0.108 120.04454 16.070999 120.064476 0.099 121.039795 0.304 128.049713 1.502 129.044907 2.18 130.028961 2.297 130.039352 0.107 131.060577 0.901 132.044632 2.0 132.056046 0.09 132.068283 0.138 133.076126 0.184 134.060272 1.029 135.043839 0.074 135.055527 1.658 137.047409 0.613 141.045044 0.276 142.053085 0.071 143.060623 3.573 144.044601 7.755 145.039886 3.653 145.076187 0.142 146.023911 0.111 146.047592 0.079 146.060333 0.808 147.055618 0.155 149.71434 0.189 150.055161 0.556 153.045044 1.002 154.065384 0.272 158.071793 0.295 159.055634 1.535 160.039719 0.3 160.052322 0.078 160.064011 0.113 161.034943 0.457 161.071274 1.032 161.085632 0.075 162.023178 0.134 162.055267 18.299999 162.086777 0.123 163.050781 0.234 166.06572 0.152 168.056152 0.729 169.039978 1.205 170.046448 0.087 170.071671 5.941 171.05571 6.661 172.063675 0.187 173.51825 0.067 173.527695 0.117 177.066406 1.567 179.044785 0.069 181.076309 0.311 182.060623 0.937 183.055923 0.111 184.075699 0.094 185.058777 0.21 186.066635 11.199 187.050629 4.117 189.066238 1.095 190.06488 0.092 191.060837 0.156 193.076416 0.081 195.067459 0.069 196.029266 0.092 196.051025 4.543 198.0672 0.067 205.076981 0.478 206.061783 0.1 207.092041 0.088 208.064011 0.174 209.071564 0.942 210.055923 0.145 211.062347 0.297 211.084534 0.07 212.070786 0.681 213.07782 2.007 214.061615 2.948 220.062759 0.079 222.10405 0.085 222.582077 0.129 223.087418 0.363 231.587357 0.113 232.087616 0.202 233.071777 1.04 233.097015 0.081 234.079102 0.184 234.103485 0.175 235.087097 0.524 236.082565 1.254 237.066574 12.408 248.082367 0.112 249.090057 0.417 250.098007 2.436 251.081757 0.239 252.583511 0.389 253.085648 0.147 255.07811 0.088 258.091309 0.111 259.098633 0.245 260.082581 0.566 261.067261 0.229 261.589203 0.193 262.098083 0.875 263.086761 0.295 264.077362 2.557 277.109406 0.512 278.021484 0.254 278.036041 0.172 278.093201 31.018 278.128296 0.115 278.150726 0.14 278.164459 0.228 279.125824 0.257 286.085846 0.131 287.093628 1.29 287.129761 0.079 288.077637 0.399 304.974091 0.107 304.998108 0.239 305.021545 0.714 305.039246 0.593 305.07312 1.283 305.104004 100.0 305.144043 0.102 305.16983 0.517 305.18631 0.735 305.2099 0.246 305.231537 0.121 322.015472 0.16 322.041016 0.455 322.061737 0.487 322.095367 0.774 322.130707 60.943001 322.22052 0.309 END IONS BEGIN IONS TITLE=CCMSLIB00010137760 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137760 SCANS=8036 76.272881 0.193 76.278282 0.188 80.52961 0.137 80.535019 0.147 149.71434 0.253 170.071762 0.142 173.52861 0.157 231.587357 0.152 252.583237 0.521 253.085648 0.197 261.589203 0.259 278.093964 0.423 279.126709 0.17 304.998413 0.32 305.021729 0.784 305.040588 0.731 305.07312 1.719 305.104309 100.0 305.144043 0.137 305.170471 0.287 305.186646 0.573 322.015472 0.215 322.041016 0.609 322.061737 0.652 322.095367 1.037 322.130768 81.668999 322.22052 0.414 END IONS BEGIN IONS TITLE=CCMSLIB00010137761 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137761 SCANS=8037 65.038658 14.7 65.041763 0.259 69.521324 0.228 70.028839 1.944 77.038757 0.256 80.049576 0.39 81.033592 0.338 89.038727 4.335 90.034119 1.045 92.049583 12.107 93.033646 3.04 94.040535 0.377 95.049301 1.605 104.025833 0.304 104.049652 1.036 105.0448 0.316 108.044571 0.466 109.052666 0.408 110.060211 3.644 111.044212 4.032 115.05452 0.324 116.049637 10.226 117.03466 0.259 117.044884 0.951 117.057343 0.274 119.036865 1.524 119.060486 0.35 120.04454 51.813999 120.064476 0.319 121.039795 0.98 128.049713 4.842 129.044907 7.027 130.028961 7.406 130.039352 0.343 131.060577 2.903 132.044632 6.449 132.056046 0.29 132.068283 0.446 133.076126 0.595 134.060272 3.316 135.043839 0.24 135.055527 5.344 137.047409 1.977 141.045044 0.889 142.053085 0.23 143.060623 11.519 144.044601 25.000999 145.039886 11.779 145.076187 0.456 146.023911 0.356 146.047592 0.255 146.060333 2.606 147.055618 0.499 150.055161 1.792 153.045044 3.229 154.065384 0.876 158.071793 0.951 159.055634 4.95 160.039719 0.966 160.052322 0.251 160.064011 0.366 161.034943 1.474 161.071274 3.327 161.085632 0.243 162.023178 0.432 162.055267 58.999001 162.086777 0.397 163.050781 0.754 166.06572 0.489 168.056152 2.349 169.039978 3.883 170.046448 0.281 170.071701 19.153 171.05571 21.473 172.063675 0.602 173.51825 0.217 177.066406 5.051 179.044785 0.222 181.076309 1.001 182.060623 3.021 183.055923 0.357 184.075699 0.304 185.058777 0.678 186.06665 36.106998 187.050644 13.273 189.066238 3.53 190.06488 0.297 191.060837 0.502 193.076416 0.262 195.067459 0.224 196.029266 0.298 196.051041 14.645 198.0672 0.215 205.076981 1.542 206.061783 0.321 207.092041 0.282 208.064011 0.561 209.071564 3.035 210.055923 0.469 211.062347 0.959 211.084534 0.224 212.070786 2.196 213.07782 6.471 214.061646 9.506 220.062759 0.255 222.10405 0.275 223.087418 1.169 232.087616 0.65 233.071777 3.353 233.097015 0.261 234.079102 0.593 234.103485 0.563 235.087097 1.688 236.082565 4.043 237.066589 40.002998 248.082367 0.36 249.090057 1.344 250.098007 7.855 251.081757 0.77 255.07811 0.285 258.091309 0.357 259.098633 0.79 260.082581 1.826 261.067261 0.738 262.098083 2.822 263.086761 0.952 264.077454 8.244 277.109406 1.649 278.021484 0.817 278.036041 0.554 278.093201 100.0 278.150726 0.451 278.164459 0.736 286.085846 0.423 287.093597 4.158 287.129761 0.254 288.077637 1.286 305.104218 18.323 END IONS BEGIN IONS TITLE=CCMSLIB00010137762 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137762 SCANS=8038 76.272972 0.191 76.278549 0.177 79.021309 0.103 120.044342 0.402 170.071411 0.844 171.055634 0.14 173.526703 0.109 186.066498 0.408 187.049927 0.103 196.050735 0.236 214.061035 0.148 222.582077 0.129 237.066345 0.431 252.584518 0.104 264.077087 0.835 278.092987 3.736 278.128296 0.115 279.125366 0.257 287.093689 0.542 304.974091 0.107 304.997803 0.218 305.021393 0.714 305.038025 0.593 305.10376 100.0 305.169556 0.517 305.186127 0.735 305.2099 0.246 305.231537 0.121 322.130371 8.527 END IONS BEGIN IONS TITLE=CCMSLIB00010137763 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137763 SCANS=8039 76.272881 0.193 76.278282 0.188 80.52961 0.137 80.535019 0.147 149.71434 0.253 170.071762 0.142 173.52861 0.157 231.587357 0.152 252.583237 0.521 253.085648 0.197 261.589203 0.259 278.093964 0.423 279.126709 0.17 304.998413 0.32 305.021729 0.784 305.040588 0.731 305.07312 1.719 305.10434 100.0 305.170471 0.287 305.186646 0.573 322.015472 0.215 322.041016 0.609 322.061737 0.652 322.095367 1.037 322.130798 81.668999 322.22052 0.414 END IONS BEGIN IONS TITLE=CCMSLIB00010137764 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137764 SCANS=8040 65.038681 14.7 65.041763 0.259 69.521324 0.228 70.028839 1.944 77.038757 0.256 80.049576 0.39 81.033592 0.338 89.038727 4.335 90.034119 1.045 92.049606 12.107 93.033646 3.04 94.040535 0.377 95.049301 1.605 104.025833 0.304 104.049652 1.036 105.0448 0.316 108.044571 0.466 109.052666 0.408 110.060211 3.644 111.044212 4.032 115.05452 0.324 116.049675 10.226 117.03466 0.259 117.044884 0.951 117.057343 0.274 119.036865 1.524 119.060486 0.35 120.044571 51.813999 120.064476 0.319 121.039795 0.98 128.049713 4.842 129.044937 7.027 130.028992 7.406 130.039352 0.343 131.060577 2.903 132.044632 6.449 132.056046 0.29 132.068283 0.446 133.076126 0.595 134.060272 3.316 135.043839 0.24 135.055527 5.344 137.047409 1.977 141.045044 0.889 142.053085 0.23 143.060623 11.519 144.044632 25.000999 145.039917 11.779 145.076187 0.456 146.023911 0.356 146.047592 0.255 146.060333 2.606 147.055618 0.499 150.055161 1.792 153.045044 3.229 154.065384 0.876 158.071793 0.951 159.055634 4.95 160.039719 0.966 160.052322 0.251 160.064011 0.366 161.034943 1.474 161.071274 3.327 161.085632 0.243 162.023178 0.432 162.055298 58.999001 162.086777 0.397 163.050781 0.754 166.06572 0.489 168.056152 2.349 169.039978 3.883 170.046448 0.281 170.071732 19.153 171.05574 21.473 172.063675 0.602 173.51825 0.217 177.066406 5.051 179.044785 0.222 181.076309 1.001 182.060623 3.021 183.055923 0.357 184.075699 0.304 185.058777 0.678 186.066681 36.106998 187.050674 13.273 189.066238 3.53 190.06488 0.297 191.060837 0.502 193.076416 0.262 195.067459 0.224 196.029266 0.298 196.051071 14.645 198.0672 0.215 205.076981 1.542 206.061783 0.321 207.092041 0.282 208.064011 0.561 209.071564 3.035 210.055923 0.469 211.062347 0.959 211.084534 0.224 212.070786 2.196 213.07782 6.471 214.061707 9.506 220.062759 0.255 222.10405 0.275 223.087418 1.169 232.087616 0.65 233.071777 3.353 233.097015 0.261 234.079102 0.593 234.103485 0.563 235.087097 1.688 236.082565 4.043 237.06662 40.002998 248.082367 0.36 249.090057 1.344 250.098038 7.855 251.081757 0.77 255.07811 0.285 258.091309 0.357 259.098633 0.79 260.082581 1.826 261.067261 0.738 262.098083 2.822 263.086761 0.952 264.077515 8.244 277.109406 1.649 278.021484 0.817 278.036041 0.554 278.093231 100.0 278.150726 0.451 278.164459 0.736 286.085846 0.423 287.093597 4.158 287.129761 0.254 288.077637 1.286 305.104218 18.323 END IONS BEGIN IONS TITLE=CCMSLIB00010137765 PEPMASS=322.13 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=MCE-DRUG NAME=929007-72-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1 INCHI=InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) INCHIAUX=QHPKKGUGRGRSGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137765 SCANS=8041 76.272972 0.191 76.278549 0.177 79.021309 0.103 120.044342 0.402 170.071411 0.844 171.055634 0.14 173.526917 0.102 186.066498 0.408 187.049927 0.103 196.050735 0.236 214.061035 0.148 222.582077 0.129 237.066345 0.431 252.584518 0.104 264.077087 0.835 278.093018 3.736 278.128296 0.115 279.125366 0.257 287.093689 0.542 304.974091 0.107 304.997803 0.218 305.021393 0.714 305.038025 0.593 305.10376 100.0 305.169556 0.517 305.186127 0.735 305.2099 0.246 305.231537 0.121 322.130371 8.527 END IONS BEGIN IONS TITLE=CCMSLIB00010137766 PEPMASS=333.108 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=MCE-DRUG NAME=Desidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O INCHI=InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20) INCHIAUX=IKRKQQLJYBAPQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137766 SCANS=8042 42.033882 1.57 51.022961 0.432 53.038578 4.66 55.017883 0.357 55.054192 100.0 55.057072 1.621 55.060429 0.89 56.0495 0.578 60.044361 2.297 65.038559 4.861 66.046371 0.74 75.022881 0.759 76.018143 0.289 76.030708 0.683 76.039207 13.197 77.038544 1.022 80.049438 0.667 84.080719 1.55 88.039223 6.665 89.038528 0.955 90.033798 0.759 90.046402 0.802 91.054184 0.533 92.049484 0.945 93.033447 1.165 95.04908 1.293 102.033798 0.658 103.041611 11.276 104.025612 1.701 104.049316 0.272 105.0336 0.248 111.044022 1.974 116.049385 0.677 117.057266 2.801 119.036575 0.777 120.044304 0.994 130.028717 6.929 130.039932 0.612 130.086151 26.215 131.03656 0.643 132.044464 1.025 136.039352 0.554 137.047058 0.663 144.044312 0.592 145.052155 3.878 148.039246 0.546 149.047073 1.219 149.713943 1.024 149.715836 1.456 154.049911 0.271 159.031464 7.875 161.047226 2.15 172.039429 0.391 173.5215 0.683 173.524048 1.34 173.526596 0.29 176.034409 2.732 177.042145 15.603 178.049759 0.692 186.055191 0.721 186.091476 0.527 187.026459 2.198 190.049911 15.226 204.029266 31.982 205.036407 0.608 206.044739 0.772 215.045288 1.454 215.09433 0.585 216.02887 0.809 218.068954 0.873 222.027176 0.546 222.039856 80.042999 222.049973 0.366 222.052689 0.591 232.097092 17.924 232.999878 0.614 233.042038 0.381 233.055954 79.134003 258.076508 3.602 261.019043 0.539 261.051086 13.962 262.057678 0.651 276.087341 2.33 279.062073 15.809 287.10437 0.556 291.063049 0.656 333.109253 8.66 END IONS BEGIN IONS TITLE=CCMSLIB00010137767 PEPMASS=333.108 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=MCE-DRUG NAME=Desidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O INCHI=InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20) INCHIAUX=IKRKQQLJYBAPQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137767 SCANS=8043 53.038574 4.66 55.05418 100.0 55.057072 1.621 55.060429 0.89 60.044357 1.007 65.038589 1.92 76.039169 13.197 80.049446 0.667 88.039169 2.619 92.049454 0.945 93.03347 0.915 103.041611 0.599 111.044044 1.974 119.036781 0.777 120.044228 0.994 130.028763 6.929 130.086136 26.215 132.044601 1.025 136.039429 0.554 137.047058 0.663 148.039246 0.546 159.031418 1.728 161.047226 2.15 173.520996 0.683 173.525726 0.713 176.034531 2.732 177.042206 13.327 178.049759 0.692 186.055603 0.721 187.026459 2.198 190.050034 4.156 204.029449 1.391 205.036407 0.608 206.044739 0.772 215.045288 1.454 216.02887 0.809 218.068954 0.873 222.040009 23.311001 232.097305 11.528 232.999878 0.614 233.056091 79.134003 258.076508 3.602 261.019043 0.539 261.051086 13.962 262.057678 0.651 276.087341 2.33 279.062073 15.809 287.10437 0.556 291.063049 0.656 333.109253 8.66 END IONS BEGIN IONS TITLE=CCMSLIB00010137768 PEPMASS=333.108 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=MCE-DRUG NAME=Desidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O INCHI=InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20) INCHIAUX=IKRKQQLJYBAPQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137768 SCANS=8044 53.038601 4.66 55.054249 100.0 55.056911 1.531 55.060429 0.89 60.044357 1.007 65.038589 1.92 76.039284 4.147 80.049446 0.667 88.039223 1.18 92.049454 0.945 93.03347 0.915 103.041611 0.599 111.044044 1.974 119.036781 0.777 120.044228 0.994 130.028763 6.929 132.044601 1.025 136.039429 0.554 137.047058 0.663 148.039246 0.546 159.031418 1.728 161.047226 2.15 173.525726 0.713 176.034531 2.732 177.042206 13.327 186.055603 0.721 187.026459 2.198 190.050095 2.114 204.02916 1.391 205.036407 0.608 206.044739 0.772 222.039963 23.311001 END IONS BEGIN IONS TITLE=CCMSLIB00010137769 PEPMASS=333.108 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=MCE-DRUG NAME=Desidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O INCHI=InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20) INCHIAUX=IKRKQQLJYBAPQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137769 SCANS=8045 53.03846 0.87 55.054092 67.137001 55.057198 1.821 55.058712 1.131 76.039108 9.7 88.039169 2.12 130.086136 33.126999 173.52095 0.696 190.050095 2.601 204.029663 1.26 215.045273 1.507 218.068741 0.69 222.040222 5.108 232.097412 14.568 233.056183 100.0 258.07663 4.551 261.019043 0.681 261.051117 17.643999 276.087524 2.765 279.062164 19.978001 287.10437 0.703 291.063049 0.829 333.109344 10.944 END IONS BEGIN IONS TITLE=CCMSLIB00010137770 PEPMASS=333.108 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=MCE-DRUG NAME=Desidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O INCHI=InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20) INCHIAUX=IKRKQQLJYBAPQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137770 SCANS=8046 53.038544 1.669 55.054153 97.445 55.057114 2.069 55.059017 1.663 76.039162 16.841999 88.039146 3.342 130.086151 27.174 173.521042 0.872 178.049759 0.884 190.049988 5.304 204.029617 1.519 215.045303 1.856 216.02887 1.032 218.069092 1.114 222.040054 11.898 232.097168 10.71 232.999878 0.783 233.056 100.0 258.076355 3.476 261.050995 5.605 262.057678 0.831 276.087189 2.974 279.06189 12.715 333.108704 1.835 END IONS BEGIN IONS TITLE=CCMSLIB00010137771 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137771 SCANS=8047 40.137581 1.07 40.139652 0.88 41.026081 0.337 41.038761 0.44 42.033848 1.693 43.017868 5.672 43.041733 0.274 44.049503 27.517 44.051731 0.52 45.033466 0.536 51.022949 0.775 53.038559 1.254 54.033794 2.38 55.017773 3.797 55.054176 5.736 56.049446 2.823 57.03339 0.739 57.057331 0.26 57.069729 0.608 60.044338 3.75 62.059975 29.664 62.065044 0.521 63.02293 0.561 65.038559 1.28 66.046371 0.415 67.054123 7.695 68.049408 0.855 69.033371 1.135 69.057228 33.567001 69.066795 0.415 69.069748 3.004 70.065063 2.498 71.049019 0.857 74.015106 0.703 75.022896 0.438 76.030754 0.557 77.038589 0.506 78.046425 0.605 79.054153 10.488 80.049385 2.704 81.033508 0.708 81.057259 0.872 81.069771 16.4 82.065056 8.988 83.049011 1.777 83.085495 1.128 84.08075 1.315 85.064522 0.456 87.022926 0.463 89.038559 0.498 91.054161 15.361 93.057236 1.962 93.069794 20.009001 94.065063 5.851 95.049072 3.374 95.072891 0.908 95.085449 11.014 96.04435 1.22 96.080727 5.59 97.064735 15.862 98.015068 0.653 98.059975 1.781 99.022957 0.453 100.030708 0.212 102.046394 1.13 103.054222 0.985 105.033333 0.217 105.044739 0.221 105.069839 30.448 106.065094 1.86 107.049088 2.002 107.07283 0.693 107.08548 18.198999 108.044289 0.648 108.072418 0.444 108.080719 19.448999 109.064804 4.536 109.088554 8.513 109.101234 2.744 110.015137 0.262 110.059944 0.772 110.096397 6.128 111.022896 0.481 111.067833 0.297 111.080421 2.579 113.038582 0.278 115.05423 5.558 116.062042 0.805 117.069839 9.203 118.065346 0.701 119.04895 0.864 119.085548 18.368999 120.080788 4.489 121.064743 3.224 121.088898 0.606 121.101189 8.414 122.015144 0.353 122.06002 0.872 122.096405 3.838 123.023064 0.223 123.080437 5.436 123.104172 0.896 124.030716 0.222 124.075668 3.198 124.112061 0.486 125.096085 0.332 126.046417 2.384 127.054268 0.327 128.062057 2.009 129.069885 5.077 130.065262 0.586 130.077698 2.838 131.073303 0.685 131.085556 14.732 132.080811 2.492 133.06488 1.691 133.089096 0.47 133.101227 7.718 134.096466 3.204 135.080551 3.261 135.116898 2.785 136.075699 3.957 136.112198 0.961 137.096298 1.391 138.091415 0.669 139.05423 1.199 141.069946 3.939 142.077835 2.731 143.07518 0.425 143.085617 12.64 144.080856 1.465 144.093796 1.258 145.065018 2.406 145.08812 0.461 145.101227 34.131001 146.09642 3.101 147.080551 3.833 147.104889 0.416 147.116928 5.571 148.075226 0.668 148.112076 1.968 149.038498 0.202 149.096191 7.914 149.709366 0.399 149.711761 0.489 149.71489 1.241 149.717728 0.931 149.720886 0.428 149.723724 0.46 149.726028 0.23 150.046387 4.685 150.091461 1.319 151.054184 0.577 151.099136 4.417 151.112305 0.456 152.061996 13.926 152.107193 1.979 153.069824 2.644 154.065063 0.513 154.077835 0.93 155.060287 0.263 155.085602 9.467 156.080597 0.873 156.093643 1.691 157.065094 0.948 157.08905 0.668 157.101334 10.559 158.073013 0.65 158.096497 3.854 158.109772 0.796 159.080643 3.49 159.117004 7.234 160.075714 0.47 160.112183 1.956 161.09639 3.56 161.13266 1.707 162.091415 0.734 162.105148 0.446 162.128113 0.544 163.111908 7.259 164.107178 0.851 165.070023 1.442 166.078186 1.313 167.085876 3.337 168.093704 2.097 169.06488 0.187 169.101425 6.618 170.096481 1.398 170.109955 0.916 171.080719 1.826 171.117203 6.038 172.075821 0.522 172.112289 2.752 172.125885 0.56 173.09639 3.488 173.132843 2.862 173.521286 0.545 173.523834 0.652 173.526001 0.456 174.091537 0.672 174.127991 1.136 175.112228 1.293 175.148773 0.513 176.1073 0.594 177.127731 0.734 179.086044 1.92 180.093964 1.349 181.101578 6.779 182.096069 1.015 182.109726 2.458 183.117249 8.013 184.112198 1.908 184.125671 1.729 185.09642 3.021 185.132919 2.999 186.12796 1.347 187.112259 1.884 187.148346 0.801 188.107178 1.656 188.143677 0.875 189.127914 0.766 190.123001 3.724 191.086075 0.447 191.106842 0.378 192.094131 1.034 193.101578 2.37 194.109909 0.816 195.117264 5.432 196.112183 1.116 197.096588 0.495 197.132812 3.947 198.128342 2.297 199.112183 2.385 199.148499 2.658 200.119873 0.679 200.143997 1.696 201.127838 1.584 202.12352 0.77 203.143661 1.608 204.138947 1.113 205.101837 1.067 205.122177 0.411 206.110199 0.581 207.117264 1.48 208.111481 0.37 208.125076 1.777 209.09671 0.485 209.132812 2.052 210.126099 0.352 210.128403 0.907 211.11412 0.439 211.148575 1.226 212.107422 0.824 212.144073 1.517 213.128098 0.799 213.164413 1.107 214.123276 0.632 214.15976 0.645 215.143616 0.925 216.139008 0.858 217.101944 0.575 219.117538 0.505 221.133148 1.626 222.128632 1.671 223.111938 0.803 223.14859 6.674 224.144241 3.899 225.127869 1.105 225.16394 0.323 226.123184 1.529 226.160095 0.658 227.14296 0.643 228.13916 1.143 229.1595 0.61 230.154266 6.318 231.138916 0.331 232.126541 0.641 234.129196 0.64 236.144409 0.645 237.164566 3.921 238.159653 1.289 239.14328 0.678 239.179825 0.474 240.138992 1.283 240.175339 2.558 241.159271 1.795 242.154709 2.701 243.138596 1.491 244.133347 0.682 244.169861 0.677 247.148636 2.422 249.154861 0.332 254.1548 1.955 254.190521 2.809 255.174591 1.569 256.170441 0.922 257.190002 0.487 258.18576 3.593 264.175232 7.805 265.159088 2.689 267.1745 0.44 268.169586 0.22 269.177551 0.201 271.167358 0.322 272.165131 5.866 272.201416 3.524 273.208496 0.206 275.165833 0.321 282.158905 0.377 282.185822 19.059999 283.1698 2.887 284.201508 3.591 285.185547 0.951 286.180939 3.915 300.196198 43.363998 301.204071 47.918999 301.215179 0.192 302.131134 0.717 302.211884 100.0 302.231689 0.217 302.292969 0.699 318.207031 18.745001 326.212433 0.348 344.222412 3.624 361.24881 58.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010137772 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137772 SCANS=8048 40.137581 1.07 40.139652 0.88 41.038761 0.44 42.033829 1.693 43.01786 5.672 44.049503 27.517 44.051731 0.52 45.033466 0.536 53.038525 1.254 54.03373 2.38 55.017754 3.797 55.054157 5.736 56.049423 2.823 57.03339 0.739 57.069729 0.608 60.044338 3.75 62.059975 29.664 62.065044 0.521 65.038567 0.584 67.0541 7.695 68.04937 0.855 69.03334 1.135 69.05722 33.567001 69.066795 0.415 69.069725 3.004 70.065048 2.498 71.049019 0.857 77.038673 0.506 79.054131 10.488 80.049362 2.704 81.033508 0.708 81.057243 0.872 81.069748 16.4 82.065025 8.988 83.048981 1.777 83.085495 1.128 84.08075 1.315 85.064522 0.456 91.054138 15.361 93.057167 1.522 93.069771 20.009001 94.065048 5.851 95.048996 3.374 95.072868 0.908 95.085449 11.014 96.04435 1.22 96.080734 5.59 97.064735 15.862 98.059975 1.781 103.054283 0.981 105.069832 30.448 106.065132 1.86 107.04908 2.002 107.072655 0.693 107.08548 18.198999 108.044289 0.648 108.072418 0.444 108.080727 19.448999 109.064819 4.536 109.088577 8.513 109.101265 2.744 110.059929 0.772 110.09642 6.128 111.080421 2.579 115.054482 1.03 116.061996 0.441 117.069847 9.203 118.065361 0.701 119.04895 0.864 119.085571 18.368999 120.080856 4.489 121.064758 3.224 121.089493 0.606 121.101212 8.414 122.060059 0.872 122.096443 3.838 123.080444 5.436 123.104195 0.896 124.075714 3.198 124.112061 0.486 125.096085 0.332 128.062073 2.009 129.069916 5.077 130.065353 0.586 130.077728 2.205 131.073853 0.685 131.085587 14.732 132.080841 2.492 133.064911 1.691 133.089325 0.47 133.101242 7.718 134.096512 3.204 135.080551 3.261 135.116959 2.785 136.075729 3.957 136.112259 0.961 137.096298 1.391 138.091583 0.669 141.070007 3.939 142.077911 2.731 143.07518 0.425 143.085663 12.64 144.080963 1.465 144.093857 1.258 145.065125 2.406 145.087769 0.461 145.101318 34.131001 146.096512 3.101 147.080582 3.833 147.104889 0.416 147.116974 5.571 148.075226 0.668 148.112106 1.968 149.096268 7.914 149.72142 0.428 150.091492 1.319 151.099243 4.417 151.112305 0.456 152.107193 1.979 153.069901 1.02 154.077835 0.93 155.085648 9.467 156.080597 0.873 156.093704 1.691 157.065094 0.948 157.089142 0.668 157.101379 10.559 158.073013 0.65 158.096558 3.854 158.109772 0.796 159.080719 3.49 159.11705 7.234 160.075714 0.47 160.112228 1.956 161.09642 3.56 161.13269 1.707 162.091415 0.734 162.105148 0.446 162.128113 0.544 163.111984 7.259 164.107178 0.851 165.070084 1.442 166.078186 1.313 167.085938 3.337 168.093719 2.097 169.101471 6.618 170.096512 1.398 170.110107 0.916 171.080795 1.826 171.117294 6.038 172.075821 0.522 172.112396 2.752 172.125885 0.56 173.096481 3.488 173.132919 2.862 173.521286 0.545 173.523849 0.57 174.091705 0.672 174.128174 1.136 175.112289 1.293 175.148773 0.513 176.107376 0.594 177.127731 0.734 179.086075 1.92 180.094009 1.349 181.101624 6.779 182.096008 1.015 182.109726 2.458 183.11731 8.013 184.112213 1.908 184.125671 1.729 185.096481 3.021 185.133011 2.999 186.128067 1.347 187.112259 1.884 187.148346 0.801 188.107178 1.656 188.143814 0.875 189.128113 0.766 190.123001 3.724 191.086075 0.447 191.106842 0.378 192.094131 1.034 193.101654 2.37 194.110138 0.816 195.11734 5.432 196.112228 1.116 197.096588 0.495 197.132889 3.947 198.128418 2.297 199.112259 2.385 199.148605 2.658 200.119888 0.679 200.143997 1.696 201.12796 1.584 202.12352 0.77 203.143661 1.608 204.138947 1.113 205.101837 1.067 205.122177 0.411 206.110199 0.581 207.117416 1.48 208.111481 0.37 208.125076 1.777 209.09671 0.485 209.132889 2.052 210.126099 0.352 210.128525 0.907 211.11412 0.439 211.148651 1.226 212.10759 0.824 212.144073 1.517 213.128098 0.799 213.164734 1.107 214.123276 0.632 214.15976 0.645 215.144058 0.925 216.139008 0.858 217.101944 0.575 219.117538 0.505 221.133148 1.626 222.128632 1.671 223.111938 0.803 223.148636 6.674 224.144241 3.899 225.127869 1.105 226.123215 1.529 226.160095 0.658 227.142822 0.643 228.13916 1.143 229.1595 0.61 230.154694 6.318 231.138916 0.331 232.126541 0.641 234.129196 0.64 236.144409 0.645 237.164566 3.921 238.159653 1.289 239.14328 0.678 239.180283 0.408 240.139053 1.283 240.175339 2.558 241.159363 1.795 242.154739 2.701 243.138596 1.491 244.133347 0.682 244.170044 0.677 247.148636 2.422 249.154861 0.332 254.1548 1.955 254.190521 2.809 255.174591 1.569 256.170441 0.922 257.190094 0.487 258.185913 3.593 264.175262 7.805 265.159088 2.689 271.167358 0.322 272.165344 5.866 272.201538 3.524 275.165833 0.321 282.158905 0.377 282.186066 19.059999 283.170166 2.887 284.201996 3.591 285.18576 0.951 286.181641 3.915 300.196442 43.363998 301.204285 47.918999 302.131134 0.717 302.212097 100.0 302.292969 0.699 318.207031 18.745001 326.212433 0.348 344.222412 3.624 361.24881 58.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010137773 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137773 SCANS=8049 41.038761 1.289 42.033817 4.959 43.017834 16.618 44.049454 59.794998 44.051697 1.524 45.033466 1.571 53.038525 3.673 54.03373 6.973 55.017754 11.124 55.054157 16.806 56.049366 8.271 57.03339 2.166 57.069729 1.783 60.044319 4.345 62.05991 20.166 65.038567 1.712 67.0541 22.545 68.04937 2.504 69.03334 3.325 69.057167 98.348999 69.066795 1.217 69.069717 8.8 70.06501 7.319 71.049019 2.511 77.038673 1.482 79.054115 30.73 80.049339 7.924 81.033508 2.073 81.057228 2.554 81.069733 48.049 82.064987 26.334 83.048981 5.207 83.085373 3.306 84.080597 2.846 85.064522 1.337 91.054123 45.006001 93.057167 4.46 93.069756 58.624001 94.06501 17.142 95.048996 9.886 95.072868 2.659 95.085419 32.271 96.044182 3.574 96.080704 16.378 97.064697 46.474998 98.059937 5.217 103.054283 2.875 105.069817 89.208 106.065147 5.449 107.04908 5.865 107.072655 2.031 107.085449 53.32 108.044289 1.898 108.072418 1.301 108.080696 56.981998 109.064781 13.29 109.088554 24.941999 109.101257 8.038 110.059929 2.263 110.096367 17.954 111.080376 7.556 115.054482 3.018 116.061996 1.291 117.069847 26.965 118.065361 2.055 119.04895 2.53 119.085548 53.82 120.080811 13.151 121.064766 9.446 121.089493 1.777 121.101166 24.653 122.060059 2.554 122.096405 11.244 123.080429 15.925 123.104195 2.624 124.075668 9.369 124.112061 1.424 128.062073 5.886 129.069916 14.875 130.065353 1.717 130.077728 6.461 131.073853 2.006 131.085587 43.164001 132.080872 7.302 133.064911 4.954 133.089325 1.376 133.101257 22.612 134.096451 9.387 135.080536 9.554 135.116943 8.159 136.075729 11.594 136.112259 2.815 137.096283 2.774 138.091629 1.959 141.069962 11.54 142.077911 8.002 143.07518 1.245 143.085632 37.032001 144.080963 4.293 144.093857 3.687 145.064987 7.05 145.101318 100.0 146.096451 9.085 147.080521 11.231 147.104889 1.219 147.116943 16.320999 148.075226 1.958 148.112244 5.765 149.096298 23.188 150.091324 3.864 151.099228 12.94 151.112305 1.335 152.10704 1.671 153.069901 2.989 154.077835 2.724 155.085632 27.738001 156.080597 2.557 156.093704 4.954 157.065094 2.776 157.089142 1.957 157.101379 30.937 158.073013 1.906 158.096527 11.291 158.109772 2.332 159.080704 10.226 159.11705 21.194 160.075714 1.378 160.112167 5.732 161.096359 10.43 161.132706 5.003 162.091583 2.152 162.105148 1.307 162.128113 1.594 163.112061 10.202 164.106918 2.493 165.070084 4.225 166.078186 3.847 167.085938 9.778 168.093719 6.145 169.101471 19.391001 170.096497 4.095 170.110107 2.684 171.080826 5.349 171.11731 17.688999 172.075821 1.529 172.112305 8.062 172.125885 1.64 173.096542 10.221 173.132919 8.384 173.523651 1.617 174.091705 1.968 174.128082 3.329 175.11232 3.788 175.148682 1.502 176.107254 1.74 177.128372 1.426 179.086075 5.625 180.094009 3.954 181.101624 19.862 182.095856 2.973 182.109726 7.202 183.11734 23.478001 184.112 5.592 184.125671 5.066 185.096527 8.85 185.133011 8.786 186.128067 3.946 187.112137 3.637 187.148346 2.348 188.107101 3.221 188.143814 2.565 190.123169 3.701 191.086075 1.31 192.094131 3.03 193.101608 6.942 194.110138 2.392 195.117386 15.915 196.112228 3.271 197.096039 1.45 197.13298 11.566 198.128448 6.731 199.112259 6.988 199.148804 7.788 200.119766 1.964 200.144012 4.968 201.127853 4.263 202.123642 2.256 203.144257 1.319 205.101639 3.126 206.110199 1.702 207.117447 4.335 208.125076 5.206 209.132889 6.013 210.128525 2.658 211.148727 3.41 212.107895 1.534 212.144073 4.446 213.128067 2.341 213.164795 3.242 214.123444 1.851 214.159561 1.891 215.144058 2.71 216.139099 1.816 217.101944 1.685 219.117538 1.481 221.133652 2.067 222.129471 2.592 223.112045 1.424 223.148605 7.012 224.144592 4.848 225.12735 1.312 226.123154 1.569 226.160095 1.928 227.14238 1.885 228.139572 1.567 229.1595 1.787 230.154755 18.511999 232.12619 1.587 234.129196 1.876 236.14447 1.206 237.165482 1.94 238.160004 1.999 240.139648 1.325 240.175171 2.466 241.159424 1.845 242.15509 2.492 244.170044 1.982 254.155182 3.371 254.188477 1.205 256.170807 1.448 258.18631 5.98 264.175751 1.691 272.165649 7.788 272.202087 2.281 282.186646 3.369 284.201996 5.287 286.181641 11.471 300.197144 2.727 301.20517 7.873 302.212555 5.263 318.207855 2.931 END IONS BEGIN IONS TITLE=CCMSLIB00010137774 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137774 SCANS=8050 40.137787 0.587 42.03389 0.502 43.017956 2.228 44.049576 39.902 44.051922 0.603 56.049557 2.218 60.044418 4.949 62.060062 34.547001 62.064003 0.512 69.057304 35.741001 69.069771 0.536 70.06514 2.356 79.054489 0.631 80.049515 0.582 81.057281 0.478 81.069855 2.35 82.065155 3.528 83.085732 0.822 84.080856 1.906 91.054543 0.857 93.069923 3.241 94.06517 2.446 95.085587 4.272 96.0448 0.65 96.080811 3.444 97.064857 9.006 98.060051 1.487 105.069954 8.167 106.065033 0.461 107.08564 4.772 108.080856 7.26 109.065025 1.173 109.088722 1.917 109.101288 1.516 110.096512 4.945 111.080544 3.696 117.069847 0.892 119.085678 5.337 120.081009 1.93 121.06472 0.841 121.101402 2.555 122.096611 1.376 123.080505 3.104 124.075821 1.834 125.096085 0.481 131.085663 5.142 132.08075 1.129 133.101349 2.562 134.096619 2.286 135.080612 1.979 135.116974 1.301 136.07579 3.667 137.096436 2.017 138.091522 0.929 141.070358 0.751 143.085861 2.571 145.066055 0.537 145.087769 0.669 145.101395 29.870001 146.09668 1.872 147.080795 1.816 147.11702 5.891 148.111649 0.857 149.096329 9.602 150.091766 1.657 151.099304 1.953 151.112305 0.651 152.107285 2.87 155.085739 2.607 157.10144 2.91 158.096741 1.116 159.080795 1.614 159.117096 3.241 160.112427 1.011 161.096649 1.416 161.132645 1.358 162.091034 0.498 163.112076 10.526 164.107452 1.165 167.085938 0.557 169.101486 2.414 170.096542 0.799 171.080673 0.753 171.117249 1.965 172.11264 1.376 173.096497 3.845 173.132935 1.098 173.521286 0.79 173.524048 0.827 174.128494 0.492 175.112228 1.204 175.148926 0.5 176.107529 0.713 177.127304 1.064 181.101715 2.862 182.09642 0.531 183.117355 8.229 184.11264 1.415 185.096634 2.415 185.133011 4.128 186.128159 1.781 187.112411 2.731 188.107239 2.401 189.128113 1.111 190.123077 5.399 191.106842 0.549 193.10202 0.462 195.117355 4.205 197.097214 0.634 197.132919 4.415 198.128372 1.697 199.112259 1.681 199.14859 3.345 200.12001 0.985 200.143967 2.112 201.12796 2.297 202.123383 0.919 203.143753 2.331 204.138947 1.613 205.102417 0.539 205.122177 0.595 207.117386 1.459 208.111481 0.537 209.09671 0.703 209.132874 1.165 210.126099 0.51 211.11412 0.637 211.14859 1.778 212.107407 1.194 212.144058 0.926 213.128128 1.061 213.164673 1.522 214.123093 0.887 214.159988 0.774 215.144058 1.322 216.138947 1.245 221.133102 2.357 222.128235 2.423 223.111862 1.164 223.148819 9.678 224.144226 5.653 225.128082 1.603 226.123367 2.217 227.143402 0.714 228.138977 1.658 230.154709 7.956 231.138916 0.48 232.126831 0.93 236.144363 0.936 237.164597 5.686 238.1595 1.869 239.143219 0.984 239.180283 0.592 240.138931 1.86 240.175491 3.71 241.159393 2.603 242.154846 3.917 243.138641 2.162 244.133347 0.989 247.148529 3.512 249.154861 0.482 254.1548 2.835 254.190781 4.074 255.17485 2.275 256.170227 1.337 257.190094 0.706 258.185883 5.21 264.175385 11.318 265.159302 3.899 271.167358 0.467 272.165344 8.506 272.20163 5.111 275.165833 0.465 282.158905 0.547 282.186218 27.638 283.170319 4.187 284.201996 5.207 285.18576 1.379 300.196625 54.700001 301.204468 62.494999 302.131073 0.748 302.212402 100.0 318.207245 24.792 326.212433 0.505 344.222565 4.306 361.249146 26.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010137775 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137775 SCANS=8051 40.137505 1.07 40.139652 0.88 44.049454 22.037001 44.051594 0.456 56.049347 0.647 60.04427 3.75 62.059914 29.664 62.06575 0.521 69.057159 4.012 70.064949 0.678 82.064972 0.673 94.065109 0.458 95.085327 0.753 97.06459 1.707 105.069809 1.064 107.085594 0.472 108.080605 0.76 110.096413 0.874 111.080269 1.269 119.085602 0.763 123.080399 0.656 131.085495 1.286 133.100845 0.525 136.075546 0.74 137.095917 0.472 145.101089 7.964 147.116913 1.508 149.095978 2.188 149.72142 0.428 150.091278 0.512 152.107056 0.758 157.101212 0.612 159.116867 0.511 163.111755 4.25 173.096268 1.15 181.101242 0.454 183.117065 1.65 185.095703 0.495 185.132965 1.052 186.12793 0.683 187.112076 0.644 190.122757 1.962 195.116959 0.859 197.132431 0.869 199.14772 0.602 201.128265 0.586 203.143005 0.654 221.132538 0.448 222.128494 0.447 223.148315 3.413 224.143753 1.092 226.122803 0.532 230.154282 1.318 237.164139 1.678 238.159546 0.489 239.143356 0.49 240.138901 0.636 240.17514 1.146 241.159286 1.327 242.154343 1.469 243.13855 1.068 247.14888 1.018 254.154282 0.828 254.190567 1.745 255.174179 1.007 258.185394 1.222 264.175018 4.943 265.158722 1.597 272.165009 2.074 272.201202 2.087 282.185791 15.986 283.169952 1.776 284.202026 0.755 300.196259 43.363998 301.204041 47.918999 302.131195 0.717 302.211884 100.0 302.292969 0.699 318.206818 18.745001 344.22229 3.624 361.248688 58.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010137776 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137776 SCANS=8052 41.038761 1.289 42.033817 4.959 43.017834 16.618 44.049454 59.794998 44.051697 1.524 45.033466 1.571 53.038525 3.673 54.03373 6.973 55.017754 11.124 55.054157 16.806 56.049366 8.271 57.03339 2.166 57.069729 1.783 60.044319 4.345 62.059914 20.166 65.038567 1.712 67.0541 22.545 68.04937 2.504 69.03334 3.325 69.057167 98.348999 69.066795 1.217 69.069717 8.8 70.06501 7.319 71.049019 2.511 77.038673 1.482 79.054115 30.73 80.049339 7.924 81.033508 2.073 81.057228 2.554 81.06974 48.049 82.064995 26.334 83.048981 5.207 83.085373 3.306 84.080597 2.846 85.064522 1.337 91.054131 45.006001 93.057167 4.46 93.069763 58.624001 94.06501 17.142 95.048996 9.886 95.072868 2.659 95.085419 32.271 96.044182 3.574 96.080704 16.378 97.064705 46.474998 98.059937 5.217 103.054283 2.875 105.069824 89.208 106.065147 5.449 107.04908 5.865 107.072655 2.031 107.085457 53.32 108.044289 1.898 108.072418 1.301 108.080704 56.981998 109.064781 13.29 109.088547 24.941999 109.101257 8.038 110.059929 2.263 110.096367 17.954 111.080376 7.556 115.054482 3.018 116.061996 1.291 117.06987 26.965 118.065361 2.055 119.04895 2.53 119.085556 53.82 120.080811 13.151 121.064766 9.446 121.089493 1.777 121.101166 24.653 122.060059 2.554 122.096405 11.244 123.080429 15.925 123.104195 2.624 124.075668 9.369 124.112061 1.424 128.062073 5.886 129.069916 14.875 130.065353 1.717 130.077728 6.461 131.073853 2.006 131.085587 43.164001 132.080872 7.302 133.064911 4.954 133.089325 1.376 133.101242 22.612 134.096451 9.387 135.080536 9.554 135.116943 8.159 136.075729 11.594 136.112259 2.815 137.096283 2.774 138.091629 1.959 141.069962 11.54 142.077911 8.002 143.07518 1.245 143.085632 37.032001 144.080963 4.293 144.093857 3.687 145.064987 7.05 145.101318 100.0 146.096451 9.085 147.080521 11.231 147.104889 1.219 147.116943 16.320999 148.075226 1.958 148.112244 5.765 149.096283 23.188 150.091324 3.864 151.099228 12.94 151.112305 1.335 152.10704 1.671 153.069901 2.989 154.077835 2.724 155.085663 27.738001 156.080597 2.557 156.093704 4.954 157.065094 2.776 157.089142 1.957 157.101379 30.937 158.073013 1.906 158.096527 11.291 158.109772 2.332 159.080704 10.226 159.11705 21.194 160.075714 1.378 160.112167 5.732 161.096359 10.43 161.132706 5.003 162.091583 2.152 162.105148 1.307 162.128113 1.594 163.112061 10.202 164.106918 2.493 165.070084 4.225 166.078186 3.847 167.085938 9.778 168.093719 6.145 169.101471 19.391001 170.096497 4.095 170.110107 2.684 171.080826 5.349 171.11731 17.688999 172.075821 1.529 172.112305 8.062 172.125885 1.64 173.096542 10.221 173.132919 8.384 173.523651 1.617 174.091705 1.968 174.128082 3.329 175.11232 3.788 175.148682 1.502 176.107254 1.74 177.128372 1.426 179.086075 5.625 180.094009 3.954 181.101624 19.862 182.095856 2.973 182.109726 7.202 183.11734 23.478001 184.112 5.592 184.125671 5.066 185.096527 8.85 185.133011 8.786 186.128067 3.946 187.112137 3.637 187.148346 2.348 188.107101 3.221 188.143814 2.565 190.123169 3.701 191.086075 1.31 192.094131 3.03 193.101608 6.942 194.110138 2.392 195.117386 15.915 196.112228 3.271 197.096039 1.45 197.13298 11.566 198.128448 6.731 199.112259 6.988 199.148804 7.788 200.119766 1.964 200.144012 4.968 201.127853 4.263 202.123642 2.256 203.144257 1.319 205.101639 3.126 206.110199 1.702 207.117447 4.335 208.125076 5.206 209.132889 6.013 210.128525 2.658 211.148727 3.41 212.107895 1.534 212.144073 4.446 213.128067 2.341 213.164795 3.242 214.123444 1.851 214.159561 1.891 215.144058 2.71 216.139099 1.816 217.101944 1.685 219.117538 1.481 221.133652 2.067 222.129471 2.592 223.112045 1.424 223.148605 7.012 224.144592 4.848 225.12735 1.312 226.123154 1.569 226.160095 1.928 227.14238 1.885 228.139572 1.567 229.1595 1.787 230.154755 18.511999 232.12619 1.587 234.129196 1.876 236.14447 1.206 237.165482 1.94 238.160004 1.999 240.139648 1.325 240.175171 2.466 241.159424 1.845 242.15509 2.492 244.170044 1.982 254.155182 3.371 254.188477 1.205 256.170807 1.448 258.18631 5.98 264.175751 1.691 272.165649 7.788 272.202087 2.281 282.186646 3.369 284.201996 5.287 286.181641 11.471 300.197144 2.727 301.20517 7.873 302.212555 5.263 318.207855 2.931 END IONS BEGIN IONS TITLE=CCMSLIB00010137777 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137777 SCANS=8053 40.137787 0.587 42.03389 0.502 43.017956 2.228 44.049583 39.902 44.051468 0.478 44.051922 0.603 56.049557 2.218 60.044418 4.949 62.060074 34.547001 62.064003 0.512 69.057312 35.741001 69.069771 0.536 70.06514 2.356 79.054489 0.631 80.049515 0.582 81.057281 0.478 81.069855 2.35 82.065155 3.528 83.085732 0.822 84.080856 1.906 91.054543 0.857 93.069923 3.241 94.06517 2.446 95.085587 4.272 96.0448 0.65 96.080811 3.444 97.064857 9.006 98.060051 1.487 105.069954 8.167 106.065033 0.461 107.08564 4.772 108.080856 7.26 109.065025 1.173 109.088722 1.917 109.101288 1.516 110.096512 4.945 111.080544 3.696 117.069847 0.892 119.085678 5.337 120.081009 1.93 121.06472 0.841 121.101402 2.555 122.096611 1.376 123.080505 3.104 124.075821 1.834 125.096085 0.481 131.085663 5.142 132.08075 1.129 133.101349 2.562 134.096619 2.286 135.080612 1.979 135.116974 1.301 136.07579 3.667 137.096436 2.017 138.091522 0.929 141.070358 0.751 143.085861 2.571 145.066055 0.537 145.087769 0.669 145.10141 29.870001 146.09668 1.872 147.080795 1.816 147.11702 5.891 148.111649 0.857 149.096329 9.602 150.091766 1.657 151.099304 1.953 151.112305 0.651 152.107285 2.87 155.085739 2.607 157.10144 2.91 158.096741 1.116 159.080795 1.614 159.117096 3.241 160.112427 1.011 161.096649 1.416 161.132645 1.358 162.091034 0.498 163.112076 10.526 164.107452 1.165 167.085938 0.557 169.101486 2.414 170.096542 0.799 171.080673 0.753 171.117249 1.965 172.11264 1.376 173.096497 3.845 173.132935 1.098 173.521286 0.79 174.128494 0.492 175.112228 1.204 175.148926 0.5 176.107529 0.713 177.127304 1.064 181.101715 2.862 182.09642 0.531 183.117355 8.229 184.11264 1.415 185.096634 2.415 185.133011 4.128 186.128159 1.781 187.112411 2.731 188.107239 2.401 189.128113 1.111 190.123077 5.399 191.106842 0.549 193.10202 0.462 195.117355 4.205 197.097214 0.634 197.132919 4.415 198.128372 1.697 199.112259 1.681 199.14859 3.345 200.12001 0.985 200.143967 2.112 201.12796 2.297 202.123383 0.919 203.143753 2.331 204.138947 1.613 205.102417 0.539 205.122177 0.595 207.117386 1.459 208.111481 0.537 209.09671 0.703 209.132874 1.165 210.126099 0.51 211.11412 0.637 211.14859 1.778 212.107407 1.194 212.144058 0.926 213.128128 1.061 213.164673 1.522 214.123093 0.887 214.159988 0.774 215.144058 1.322 216.138947 1.245 221.133102 2.357 222.128235 2.423 223.111862 1.164 223.148819 9.678 224.144226 5.653 225.128082 1.603 226.123367 2.217 227.143402 0.714 228.138977 1.658 230.154709 7.956 231.138916 0.48 232.126831 0.93 236.144363 0.936 237.164597 5.686 238.1595 1.869 239.143219 0.984 239.180283 0.592 240.138931 1.86 240.175491 3.71 241.159393 2.603 242.154846 3.917 243.138641 2.162 244.133347 0.989 247.148529 3.512 249.154861 0.482 254.1548 2.835 254.190781 4.074 255.17485 2.275 256.170227 1.337 257.190094 0.706 258.185883 5.21 264.175385 11.318 265.159302 3.899 271.167358 0.467 272.165344 8.506 272.20163 5.111 275.165833 0.465 282.158905 0.547 282.186249 27.638 283.170319 4.187 284.201996 5.207 285.18576 1.379 300.196625 54.700001 301.204468 62.494999 302.131073 0.748 302.212402 100.0 318.207214 24.792 326.212433 0.505 344.222565 4.306 361.249176 26.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010137778 PEPMASS=361.249 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=MCE-DRUG NAME=Istaroxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 INCHIAUX=MPYLDWFDPHRTEG-PAAYLBSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137778 SCANS=8054 40.137505 1.07 40.139652 0.88 44.049458 22.037001 44.051594 0.456 56.049347 0.647 60.04427 3.75 62.059917 29.664 62.06575 0.521 69.057159 4.012 70.064949 0.678 82.064972 0.673 94.065109 0.458 95.085327 0.753 97.06459 1.707 105.069809 1.064 107.085594 0.472 108.080605 0.76 110.096413 0.874 111.080269 1.269 119.085602 0.763 123.080399 0.656 131.085495 1.286 133.100845 0.525 136.075546 0.74 137.095917 0.472 145.101089 7.964 147.116913 1.508 149.095978 2.188 150.091278 0.512 152.107056 0.758 157.101212 0.612 159.116867 0.511 163.111755 4.25 173.096268 1.15 181.101242 0.454 183.117065 1.65 185.095703 0.495 185.132965 1.052 186.12793 0.683 187.112076 0.644 190.122757 1.962 195.116959 0.859 197.132431 0.869 199.14772 0.602 201.128265 0.586 203.143005 0.654 221.132538 0.448 222.128494 0.447 223.148315 3.413 224.143753 1.092 226.122803 0.532 230.154282 1.318 237.164139 1.678 238.159546 0.489 239.143356 0.49 240.138901 0.636 240.17514 1.146 241.159286 1.327 242.154343 1.469 243.13855 1.068 247.14888 1.018 254.154282 0.828 254.190567 1.745 255.174179 1.007 258.185394 1.222 264.175018 4.943 265.158722 1.597 272.165009 2.074 272.201202 2.087 282.18576 15.986 283.169952 1.776 284.202026 0.755 300.196259 43.363998 301.204041 47.918999 302.131195 0.717 302.211853 100.0 302.292969 0.699 318.206818 18.745001 344.22229 3.624 361.248688 58.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010137779 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137779 SCANS=8055 43.017902 30.040001 55.017685 22.292999 56.049301 6.074 58.064915 6.109 65.038536 29.666 70.065002 22.316999 83.060028 7.375 86.059784 20.764 91.054176 4.022 92.049423 21.311001 110.059975 6.504 112.075623 79.584999 112.078003 1.891 117.057243 5.81 145.075958 30.782 146.060043 13.0 148.075134 4.353 149.083359 11.966 149.699829 2.059 149.705627 4.808 149.711868 6.416 149.714142 3.152 149.71611 20.351 149.718384 4.316 149.724625 5.23 149.730606 4.002 150.091431 10.914 160.075531 10.123 161.071136 4.435 162.09137 17.087999 173.517853 5.807 173.522934 9.948 173.525146 9.736 173.530502 7.556 173.532593 5.589 174.0914 10.939 191.117462 5.801 231.068207 4.224 235.067795 6.887 264.088165 14.974 282.086578 8.372 284.094971 8.017 377.111633 4.244 379.132782 4.938 383.125732 12.672 385.138977 5.641 397.132507 7.462 403.141937 7.242 409.143799 5.668 417.160095 11.301 429.160156 9.616 454.199066 8.892 464.182739 5.476 470.191895 10.418 474.206207 11.908 496.20993 15.717 501.207428 8.179 502.217865 11.38 513.195557 4.19 514.218079 16.229 516.216309 12.725 525.202087 4.141 556.227234 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137780 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137780 SCANS=8056 55.017685 22.292999 56.049301 6.074 58.064915 6.109 70.064896 21.915001 83.060028 7.375 86.059784 20.764 112.075478 67.913002 145.075867 14.394 146.060059 13.0 148.075134 4.353 149.083359 11.966 150.091431 10.914 160.075531 10.123 161.071136 4.435 162.09137 17.087999 173.517853 5.807 173.522751 9.948 173.52533 8.951 173.530502 7.556 173.532593 5.589 174.0914 10.939 191.117462 5.801 231.068207 4.224 235.067795 6.887 264.088165 14.974 282.086578 8.372 284.094971 8.017 377.111633 4.244 379.132782 4.938 383.125732 12.672 385.138977 5.641 397.132507 7.462 403.141937 7.242 409.143799 5.668 417.160095 11.301 429.160156 9.616 454.199066 8.892 464.182739 5.476 470.191895 10.418 474.206207 11.908 496.20993 15.717 501.207428 8.179 502.217865 11.38 513.195557 4.19 514.218079 16.229 516.216309 12.725 525.202087 4.141 556.227234 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137781 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137781 SCANS=8057 55.017696 32.826 56.049301 8.944 58.064915 8.996 70.064888 32.269001 83.060005 10.86 86.059784 26.608999 112.07547 100.0 145.07579 21.194 146.060059 19.141001 148.075134 6.409 149.083359 17.618999 150.091431 16.07 160.075531 14.906 161.071136 6.531 162.091293 25.160999 173.517853 8.55 173.52533 13.18 174.0914 16.107 191.117462 8.541 231.068207 6.219 235.067795 10.14 264.088196 22.048 282.086578 12.328 284.095367 11.805 377.111633 6.249 379.132782 7.271 383.125732 18.66 385.138977 8.306 397.132507 10.987 403.141937 10.663 409.143799 8.346 417.160095 16.639999 429.158875 14.16 464.183746 8.063 470.192017 15.339 474.20697 9.386 END IONS BEGIN IONS TITLE=CCMSLIB00010137782 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137782 SCANS=8058 173.530502 7.556 173.532593 5.589 556.227112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137783 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137783 SCANS=8059 55.017666 21.424 70.064903 13.685 83.060059 6.838 86.059784 32.113998 112.075493 100.0 145.075943 19.268 162.091599 7.74 173.522751 15.386 264.088074 8.367 284.094421 9.406 429.161713 12.426 454.199066 13.753 464.181671 8.216 470.191742 10.413 474.20578 18.417 496.20993 24.308001 501.207428 12.65 502.217865 17.601 513.195557 6.48 514.218079 25.1 516.216309 19.681 525.202087 6.404 556.229614 10.295 END IONS BEGIN IONS TITLE=CCMSLIB00010137784 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137784 SCANS=8060 55.017696 32.826 56.049301 8.944 58.064915 8.996 70.064888 32.269001 83.060005 10.86 86.059784 26.608999 112.075478 100.0 145.07579 21.194 146.060059 19.141001 148.075134 6.409 149.083359 17.618999 150.091431 16.07 160.075531 14.906 161.071136 6.531 162.091293 25.160999 173.52533 13.18 174.0914 16.107 191.117462 8.541 231.068207 6.219 235.067795 10.14 264.088196 22.048 282.086578 12.328 284.095367 11.805 377.111633 6.249 379.132782 7.271 383.125732 18.66 385.138977 8.306 397.132507 10.987 403.141937 10.663 409.143799 8.346 417.160095 16.639999 429.158875 14.16 464.183746 8.063 470.192017 15.339 474.20697 9.386 END IONS BEGIN IONS TITLE=CCMSLIB00010137786 PEPMASS=556.228 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=MCE-DRUG NAME=Rociletinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137786 SCANS=8062 55.017666 21.424 70.064903 13.685 83.060059 6.838 86.059784 32.113998 112.075478 100.0 145.075943 19.268 162.091599 7.74 173.522919 14.703 264.088074 8.367 284.094421 9.406 429.161713 12.426 454.199066 13.753 464.181671 8.216 470.191742 10.413 474.20578 18.417 496.20993 24.308001 501.207428 12.65 502.217865 17.601 513.195557 6.48 514.218079 25.1 516.216309 19.681 525.202087 6.404 556.229614 10.295 END IONS BEGIN IONS TITLE=CCMSLIB00010137789 PEPMASS=239.114 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=MCE-DRUG NAME=proxyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 INCHIAUX=KYHQZNGJUGFTGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137789 SCANS=8065 42.03392 22.966999 45.033493 0.683 45.267574 0.192 45.987221 0.4 54.021336 0.413 55.029148 0.412 59.04903 2.38 61.010616 11.792 62.018322 0.624 63.997746 0.451 66.938347 0.679 67.029091 0.438 68.036919 0.348 69.044716 18.559 79.02124 0.825 81.044754 0.318 82.933266 2.005 83.023979 0.811 83.941078 0.585 94.04007 0.37 95.02404 0.392 96.055626 14.306 97.039696 0.68 101.951569 0.275 109.027145 1.679 110.071365 0.284 118.954384 0.265 120.055687 0.187 124.050583 55.664001 124.052803 0.552 124.055885 0.409 136.087112 0.252 137.082306 0.498 142.061218 2.134 148.087112 0.192 148.94725 0.415 149.713058 0.437 149.716019 0.889 150.951294 0.448 173.521866 0.214 173.524506 0.411 178.958023 11.657 178.96991 0.333 181.062881 0.579 181.072266 100.0 181.081802 0.677 208.951218 1.474 221.103897 1.716 239.114273 11.419 END IONS BEGIN IONS TITLE=CCMSLIB00010137790 PEPMASS=239.114 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=MCE-DRUG NAME=proxyphylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 INCHIAUX=KYHQZNGJUGFTGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137790 SCANS=8066 42.033798 6.916 45.033493 1.798 59.04903 6.264 61.010536 22.427999 62.018322 1.642 69.044571 10.143 96.055511 13.281 124.050507 46.929001 142.061203 5.324 149.711945 1.149 150.951294 1.18 178.95813 21.212 181.072281 100.0 208.951218 3.878 221.104233 3.156 239.114273 30.048 END IONS BEGIN IONS TITLE=CCMSLIB00010137791 PEPMASS=239.114 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=MCE-DRUG NAME=proxyphylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 INCHIAUX=KYHQZNGJUGFTGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137791 SCANS=8067 42.033798 14.738 45.033504 3.832 59.049015 13.347 61.010544 47.791 62.018322 3.499 69.044571 21.614 96.055511 28.299999 124.050529 100.0 142.061203 11.346 181.072418 26.076 END IONS BEGIN IONS TITLE=CCMSLIB00010137792 PEPMASS=239.114 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=MCE-DRUG NAME=proxyphylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 INCHIAUX=KYHQZNGJUGFTGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137792 SCANS=8068 45.033474 1.04 59.048988 4.719 61.010448 15.191 124.050385 8.991 150.950974 1.129 178.958023 13.14 181.072205 100.0 221.104355 2.951 239.113998 5.45 END IONS BEGIN IONS TITLE=CCMSLIB00010137793 PEPMASS=239.114 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=MCE-DRUG NAME=proxyphylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 INCHIAUX=KYHQZNGJUGFTGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137793 SCANS=8069 59.049187 2.379 61.010696 8.785 149.711945 1.443 150.951614 1.481 178.958191 26.631001 181.072372 100.0 208.951218 4.868 221.104111 3.962 239.114319 37.723999 END IONS BEGIN IONS TITLE=CCMSLIB00010137794 PEPMASS=254.117 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=MCE-DRUG NAME=500-92-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) INCHIAUX=SSOLNOMRVKKSON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137794 SCANS=8070 41.038662 1.293 42.511631 0.217 43.029144 9.806 43.031178 0.261 43.05431 1.503 50.015205 0.315 51.022999 1.359 53.002262 2.249 54.033852 0.325 55.017925 0.142 60.055622 13.001 60.080784 1.171 60.984016 0.074 62.018387 0.153 63.022953 0.109 65.038589 3.587 66.046417 2.195 67.041679 0.12 68.024284 0.434 72.983994 0.4 74.015121 1.456 75.020355 0.079 75.022949 28.729 75.025398 0.304 76.030769 0.349 78.033768 0.172 79.01783 0.131 79.021355 0.163 84.983986 1.997 85.050865 0.56 85.07605 0.876 86.999634 0.812 90.03389 0.747 91.04171 0.753 92.049484 0.633 93.033554 3.015 93.057327 18.611 93.060005 0.279 94.041336 5.2 95.049103 0.078 98.999664 5.043 100.01828 0.083 101.015289 0.08 102.102615 19.41 102.105667 0.179 110.999695 5.4 111.001732 0.074 111.04409 1.021 112.007698 0.074 116.036995 0.09 117.044876 0.084 118.052612 4.09 121.039665 0.455 123.994881 0.491 126.01059 9.904 126.013062 0.101 127.018333 0.087 127.097969 0.461 128.026215 17.507999 128.028381 0.169 128.031113 0.132 129.004532 0.118 129.010239 19.628 129.013748 0.19 138.999588 0.086 139.005859 16.191 139.009048 0.092 139.011978 0.075 140.002914 0.131 149.715027 0.204 149.716385 0.31 151.005798 0.587 152.992416 0.232 153.011993 0.195 153.014313 0.364 153.021515 61.298 153.027939 0.387 153.033066 0.101 153.035843 0.15 153.050705 0.229 166.538788 0.246 170.013763 0.449 170.02182 0.208 170.034729 0.152 170.037018 0.258 170.03952 0.595 170.041534 0.853 170.044952 1.522 170.048203 100.0 170.056808 0.685 170.059174 0.192 170.064209 0.083 170.082016 0.388 173.524094 0.164 178.016907 1.67 189.925797 0.189 195.043427 4.365 196.027267 0.188 237.091003 0.51 254.117126 17.704 254.148041 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010137795 PEPMASS=254.117 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=MCE-DRUG NAME=500-92-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) INCHIAUX=SSOLNOMRVKKSON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137795 SCANS=8071 41.038597 0.269 43.029079 16.309999 43.031178 0.47 43.054302 0.343 60.055565 14.254 60.08075 1.411 62.018387 0.276 68.024109 0.463 79.021355 0.294 85.050682 0.476 85.076042 1.577 93.057182 4.625 102.102623 34.758999 111.000275 0.468 111.043991 0.33 118.052521 2.424 126.010513 4.204 127.098022 0.83 128.026169 15.946 129.010208 2.868 139.005844 2.839 149.717392 0.558 152.992416 0.417 153.02153 53.978001 153.035843 0.269 153.050705 0.413 166.538788 0.443 170.013763 0.808 170.02182 0.374 170.048264 100.0 170.082016 0.698 178.017136 1.781 189.925797 0.341 195.043518 3.118 237.091003 0.919 254.117126 31.875999 254.148041 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010137796 PEPMASS=254.117 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=MCE-DRUG NAME=500-92-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) INCHIAUX=SSOLNOMRVKKSON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137796 SCANS=8072 41.038597 0.497 43.029057 30.215 43.031178 0.872 43.032383 0.715 43.054302 0.636 60.055519 26.407 60.080654 2.425 62.018387 0.511 68.024109 0.858 85.050682 0.882 85.075851 1.003 93.057182 8.568 102.102486 11.781 111.000275 0.867 111.043991 0.611 118.052521 4.491 126.010513 7.789 128.026138 29.541 129.010208 5.313 139.005844 5.259 152.992416 0.773 153.0215 100.0 153.050705 0.765 170.048294 18.736 178.01712 3.3 195.043777 0.597 END IONS BEGIN IONS TITLE=CCMSLIB00010137797 PEPMASS=254.117 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=MCE-DRUG NAME=500-92-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) INCHIAUX=SSOLNOMRVKKSON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137797 SCANS=8073 43.029182 3.107 60.055668 4.358 60.080822 1.411 79.021355 0.294 85.076103 1.577 102.102646 34.758999 127.098083 0.83 128.026291 3.321 153.021667 10.693 153.035843 0.269 170.013718 0.808 170.021927 0.374 170.048325 100.0 170.082016 0.698 178.017227 0.377 195.043594 3.118 237.091095 0.918 254.117371 5.159 254.148041 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010137798 PEPMASS=254.117 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=MCE-DRUG NAME=500-92-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) INCHIAUX=SSOLNOMRVKKSON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137798 SCANS=8074 43.029221 0.617 60.05571 1.961 60.080795 0.689 85.076057 0.993 102.102631 34.995998 127.097931 0.641 128.02623 0.584 149.717392 0.679 153.021606 2.225 166.538788 0.539 170.013809 0.701 170.021698 0.359 170.048203 100.0 170.082031 0.747 189.925797 0.415 195.043365 2.275 237.090927 1.12 254.117081 38.847 END IONS BEGIN IONS TITLE=CCMSLIB00010137799 PEPMASS=348.146 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=MCE-DRUG NAME=Nafamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137799 SCANS=8075 43.029148 3.986 65.038574 57.001999 89.038628 1.5 90.033798 3.248 92.049477 45.938999 110.060059 5.245 114.046349 1.006 115.054253 24.91 120.044388 100.0 142.041412 1.132 142.065186 1.304 143.049164 2.915 145.039703 2.071 145.064835 1.32 149.70314 0.989 149.709915 1.968 149.713593 0.781 149.716415 2.685 149.726089 1.44 161.059814 13.814 162.066422 44.050999 170.060226 54.042999 171.055435 6.158 173.520157 1.682 173.52211 1.813 173.525421 2.067 180.055801 0.788 187.086823 66.554001 348.14743 5.028 END IONS BEGIN IONS TITLE=CCMSLIB00010137800 PEPMASS=348.146 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=MCE-DRUG NAME=Nafamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137800 SCANS=8076 92.049461 6.429 120.044342 95.466003 149.710602 4.467 162.066498 100.0 170.060394 32.876999 173.520157 3.819 173.52243 4.117 173.526199 4.692 187.087036 60.264999 348.14743 11.413 END IONS BEGIN IONS TITLE=CCMSLIB00010137801 PEPMASS=348.146 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=MCE-DRUG NAME=Nafamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137801 SCANS=8077 92.049461 6.734 120.044319 100.0 162.06662 11.335 170.060394 34.438999 173.52243 4.312 187.086975 23.722 END IONS BEGIN IONS TITLE=CCMSLIB00010137802 PEPMASS=348.146 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=MCE-DRUG NAME=Nafamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137802 SCANS=8078 120.04454 12.892 162.066498 100.0 173.520157 3.819 187.087021 60.264999 END IONS BEGIN IONS TITLE=CCMSLIB00010137803 PEPMASS=348.146 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=MCE-DRUG NAME=Nafamostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137803 SCANS=8079 149.710602 4.788 162.066498 100.0 173.526199 5.029 187.087128 35.962002 348.14743 12.233 END IONS BEGIN IONS TITLE=CCMSLIB00010137804 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137804 SCANS=8080 42.033875 3.566 43.017899 0.333 43.041714 0.958 44.049488 1.571 47.530823 0.248 51.022995 1.559 53.038612 0.539 55.017883 0.209 55.054226 0.22 56.049442 4.156 57.057297 2.079 58.065018 32.896999 58.06842 0.99 63.022987 0.146 65.038589 0.32 67.054192 0.256 68.049469 0.366 70.065048 1.883 77.038574 1.419 78.046303 0.146 79.054207 3.346 80.049469 0.729 81.03344 0.268 81.057274 1.667 82.065086 0.405 84.080696 0.578 89.038574 0.279 91.054192 6.001 93.069901 0.96 94.065109 0.473 95.049149 1.715 96.080719 1.988 97.0448 0.237 102.046326 0.139 103.054214 3.06 104.0495 0.132 104.061989 0.134 105.044746 0.259 105.057396 0.181 105.069855 6.903 106.065163 0.386 107.029167 0.501 107.049057 0.936 107.072937 1.027 107.085518 0.308 109.044792 0.136 115.05423 0.985 116.062073 0.49 117.057266 0.32 117.069862 0.404 118.041267 0.232 118.065147 0.691 119.049011 0.796 119.072899 0.604 119.085556 0.182 120.04425 0.694 120.080803 0.391 121.044754 0.194 121.064804 3.929 122.039993 0.131 122.096436 1.405 123.055313 1.102 125.039688 0.395 128.049515 0.175 128.062134 0.501 129.044693 0.141 129.069885 0.265 130.065216 0.278 131.049179 1.08 131.072983 0.27 131.085556 1.268 132.056976 0.204 132.080811 2.607 133.052246 0.182 133.064819 2.446 133.088654 0.589 134.060013 0.155 134.096466 0.456 135.047974 0.137 141.069885 0.439 144.056976 0.62 144.080841 0.257 145.06488 0.208 146.060059 0.656 146.096451 0.828 147.047836 0.203 147.067902 0.506 147.080414 0.326 147.104294 0.334 148.05574 1.06 148.075668 0.739 148.112106 1.192 149.063568 0.134 149.083588 0.155 149.713425 0.324 149.715836 1.122 149.718277 0.309 158.096725 0.144 159.067963 0.18 159.08049 2.482 160.075806 1.575 160.112244 0.266 161.083633 0.526 161.096146 0.158 162.091248 0.208 162.127823 0.462 163.066696 0.171 170.071411 0.232 173.051147 0.306 173.518188 0.449 173.522141 0.477 173.524506 0.551 173.527267 0.523 174.091583 2.053 175.05423 0.194 175.099365 1.089 188.107315 0.134 190.077652 0.372 190.109314 0.251 190.112564 0.53 190.114838 0.614 190.122772 100.0 190.130875 0.412 190.132935 0.703 190.135422 0.232 201.069916 0.245 217.064774 0.309 218.072754 1.724 231.093475 0.769 246.067719 2.555 259.087952 0.66 264.080048 0.273 303.126007 1.718 435.185364 0.977 492.242828 3.549 END IONS BEGIN IONS TITLE=CCMSLIB00010137805 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137805 SCANS=8081 42.033745 1.165 44.049381 1.349 56.049309 3.693 57.05714 0.716 58.06493 63.622002 58.06842 1.915 70.064857 1.007 79.053909 0.704 84.080505 0.535 91.053986 2.215 96.080551 0.857 103.053947 0.596 105.069672 7.989 107.048851 0.849 119.048843 1.422 120.044182 1.342 121.064674 1.366 123.055466 0.588 131.049088 1.134 131.085571 1.465 133.064789 3.462 144.056854 0.84 148.075623 1.267 159.08046 2.217 160.075897 1.136 173.518188 0.868 173.523651 1.013 173.527618 1.012 175.099457 0.848 190.122864 100.0 218.072891 1.697 231.093765 1.08 246.068085 3.861 264.080048 0.527 303.126526 3.322 435.185364 1.89 492.242828 6.863 END IONS BEGIN IONS TITLE=CCMSLIB00010137806 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137806 SCANS=8082 42.033745 1.83 44.049377 2.121 56.049309 5.805 57.05714 1.126 58.064926 100.0 58.068428 3.011 70.064857 1.582 79.053909 1.107 84.080505 0.841 91.053986 3.482 96.080551 1.347 103.053947 0.937 105.069672 12.556 107.048851 1.334 119.048775 2.235 120.044182 2.109 121.064674 2.148 123.055466 0.924 131.049088 1.782 131.085571 2.303 133.064804 5.441 144.056854 1.32 148.075714 1.991 159.08049 3.484 160.075897 1.786 173.527618 1.59 175.099579 1.333 190.122894 36.941002 218.072891 2.668 231.093765 1.698 246.068085 6.068 303.126617 1.473 END IONS BEGIN IONS TITLE=CCMSLIB00010137807 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137807 SCANS=8083 44.049389 0.935 56.049305 0.94 58.064934 53.995998 58.068413 1.767 119.04892 1.349 133.064758 1.672 148.075531 1.158 159.080429 1.969 173.518188 0.868 175.099258 0.526 190.122864 100.0 246.0681 2.374 264.080048 0.527 303.126617 3.322 435.185089 1.89 492.244812 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010137808 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137808 SCANS=8084 58.064934 25.309999 173.523651 1.49 190.122864 100.0 303.126282 2.229 435.185822 1.549 492.242645 10.092 END IONS BEGIN IONS TITLE=CCMSLIB00010137809 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137809 SCANS=8085 42.033745 1.83 44.049377 2.121 56.049309 5.805 57.05714 1.126 58.064922 100.0 58.068428 3.011 58.070049 2.616 70.064857 1.582 79.053909 1.107 84.080505 0.841 91.053986 3.482 96.080551 1.347 103.053947 0.937 105.069664 12.556 107.048851 1.334 119.048775 2.235 120.044182 2.109 121.064674 2.148 123.055466 0.924 131.049088 1.782 131.085571 2.303 133.064804 5.441 144.056854 1.32 148.075714 1.991 159.08049 3.484 160.075897 1.786 173.527374 1.532 175.099579 1.333 190.12291 36.941002 218.072891 2.668 231.093765 1.698 246.068085 6.068 303.126617 1.473 END IONS BEGIN IONS TITLE=CCMSLIB00010137810 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137810 SCANS=8086 44.049389 0.935 56.049305 0.94 58.06493 53.995998 58.068413 1.767 58.070076 1.351 119.04892 1.349 133.064758 1.672 148.075531 1.158 159.080429 1.969 173.517838 0.868 175.099258 0.526 190.122864 100.0 246.0681 2.374 264.080048 0.527 303.126617 3.322 435.185089 1.89 492.244812 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010137811 PEPMASS=492.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD7624 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1 INCHI=InChI=1S/C27H30FN5O3/c1-17-21(28)15-18(25(34)31-19-7-8-19)16-22(17)33-13-11-30-24(26(33)35)32-27(9-10-27)20-5-3-4-6-23(20)36-14-12-29-2/h3-6,11,13,15-16,19,29H,7-10,12,14H2,1-2H3,(H,30,32)(H,31,34) INCHIAUX=NNKPHNTWNILINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137811 SCANS=8087 58.064934 25.309999 173.523636 1.421 190.122879 100.0 303.126282 2.229 435.185822 1.549 492.242645 10.092 END IONS BEGIN IONS TITLE=CCMSLIB00010137812 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=vincristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 INCHIAUX=OGWKCGZFUXNPDA-XQKSVPLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137812 SCANS=8088 122.096428 63.196999 124.111702 33.744999 136.111572 31.535999 140.107132 44.073002 144.080719 100.0 149.71109 48.717999 173.514359 32.715 173.52951 83.898003 173.532516 60.594002 181.072281 32.875 224.129807 36.778 225.13855 65.619003 END IONS BEGIN IONS TITLE=CCMSLIB00010137813 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=vincristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 INCHIAUX=OGWKCGZFUXNPDA-XQKSVPLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137813 SCANS=8089 122.096321 44.153999 124.112206 33.389999 144.080734 100.0 173.529175 47.937 END IONS BEGIN IONS TITLE=CCMSLIB00010137814 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=vincristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 INCHIAUX=OGWKCGZFUXNPDA-XQKSVPLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137814 SCANS=8090 149.71109 80.401001 173.514359 53.991001 173.532516 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137815 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=vincristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 INCHIAUX=OGWKCGZFUXNPDA-XQKSVPLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137815 SCANS=8091 122.096504 75.325996 124.111206 40.222 136.111572 37.589001 140.107132 52.530998 144.080688 79.922997 173.529694 100.0 181.072281 39.185001 224.129807 43.837002 225.13855 78.212997 END IONS BEGIN IONS TITLE=CCMSLIB00010137816 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137816 SCANS=8092 41.0261 0.137 42.033905 0.183 44.013142 3.966 50.015144 0.555 51.022961 2.106 52.018234 0.22 52.030785 0.194 53.026035 0.064 53.038601 1.155 54.033852 1.057 56.96479 0.048 61.00724 0.092 62.015064 0.179 63.022903 1.853 65.026001 0.268 65.038559 3.633 66.033836 0.198 66.046364 7.283 66.048424 0.063 67.041618 1.105 74.015068 1.535 75.022896 0.976 76.030716 1.424 77.038528 2.413 78.033791 0.505 78.046371 2.243 79.054184 8.065 79.05629 0.098 80.049431 0.597 81.069809 0.088 85.007225 0.123 86.015038 0.346 87.022865 0.652 89.038528 2.762 91.041626 0.206 91.054184 5.748 91.05674 0.103 92.049423 2.433 93.053818 0.117 93.057251 25.75 93.060005 0.394 93.062698 0.046 94.041328 0.062 95.049088 9.381 95.052223 0.077 96.044327 0.353 98.015053 2.091 99.022896 0.89 100.030708 0.549 101.038567 0.098 102.046371 3.584 103.054169 0.357 104.049408 0.104 105.044693 1.433 106.065079 15.44 106.068321 0.172 106.073563 0.095 107.072937 0.196 108.072708 0.044 108.076378 0.238 108.080727 41.890999 108.084656 0.368 108.088501 0.14 109.007233 0.171 109.064789 0.821 110.015076 0.393 111.022888 0.512 113.038506 0.064 115.049484 0.072 115.054192 13.563 115.057594 0.15 115.058891 0.075 116.062035 0.357 117.069839 0.375 118.065056 0.359 119.049118 0.322 119.060356 0.269 119.072891 0.694 119.999336 0.065 121.007187 0.154 122.015068 0.742 123.022881 0.413 124.030708 0.325 124.075645 3.626 125.038551 0.547 126.046371 4.795 126.048645 0.047 127.054214 6.028 128.062012 18.68 128.064209 0.192 128.067612 0.128 129.044724 0.286 129.069824 10.329 129.072021 0.143 129.075531 0.074 134.060013 10.888 134.062469 0.06 134.065903 0.048 134.069534 0.112 134.096405 1.264 135.023071 0.049 139.05426 0.182 140.062073 0.095 143.049118 0.147 145.058044 0.063 145.064789 10.101 145.071533 0.071 146.00032 0.236 147.99736 0.232 149.038635 0.12 149.712891 0.094 149.71582 0.149 149.717804 0.116 150.042694 0.046 150.046432 5.322 151.054291 1.214 151.058411 0.139 151.086624 20.837999 151.097488 0.155 152.052673 0.128 152.054794 0.361 152.062012 45.557999 152.06575 0.048 152.068893 0.255 152.073349 0.099 152.077423 0.042 153.062546 0.146 153.069855 23.056999 153.077255 0.155 154.062683 0.094 154.070312 0.084 154.077682 11.818 154.085052 0.069 155.055878 0.31 155.060501 5.16 155.073502 0.112 155.075668 0.244 155.077881 0.628 155.085449 100.0 155.091797 0.594 155.094986 0.24 155.097076 0.115 155.101227 0.075 155.108871 0.23 155.115463 0.315 155.124359 0.138 158.00061 0.18 159.997345 0.123 173.520416 0.124 173.522934 0.105 173.524933 0.172 173.527084 0.102 177.102585 1.007 189.990601 0.101 227.007874 0.101 258.968567 0.104 304.990051 0.266 305.165283 2.395 END IONS BEGIN IONS TITLE=CCMSLIB00010137817 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137817 SCANS=8093 44.013 0.519 77.038361 0.797 79.053978 0.57 91.054131 0.619 93.057091 4.932 95.04895 1.607 105.044708 0.341 106.064941 5.997 106.073563 0.204 108.080605 20.299999 108.087982 0.301 109.06485 0.224 115.054085 5.596 124.075539 1.0 127.054398 0.292 128.061966 1.748 129.069794 6.385 134.060013 23.316999 134.069534 0.239 134.096481 1.309 145.064865 1.922 146.00032 0.506 147.99736 0.496 151.058411 0.299 151.086624 44.625 151.097488 0.333 152.062469 0.578 153.069901 25.253 154.062683 0.201 154.077759 10.613 155.055878 0.665 155.061707 1.436 155.08551 100.0 155.108719 0.493 155.115463 0.674 155.124359 0.295 158.00061 0.384 159.997345 0.264 173.520416 0.266 173.524933 0.369 173.527084 0.219 177.102585 2.157 189.990601 0.217 227.007874 0.217 258.968567 0.223 304.990051 0.57 305.165283 5.129 END IONS BEGIN IONS TITLE=CCMSLIB00010137818 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137818 SCANS=8094 44.013 0.519 77.038361 0.797 79.053978 0.57 91.054131 0.619 93.057091 4.932 95.04895 1.607 105.044708 0.341 106.064941 5.997 106.073563 0.204 108.080574 20.299999 108.087982 0.301 109.06485 0.224 115.054085 5.596 124.075539 1.0 127.054398 0.292 128.061966 1.748 129.069794 6.385 134.059998 4.065 145.064865 1.922 146.000229 0.506 147.99736 0.496 152.062469 0.578 153.069901 25.253 154.062683 0.201 154.077759 10.613 155.061707 1.436 155.085556 100.0 155.115646 0.649 155.124359 0.295 158.00061 0.384 159.997345 0.264 173.524811 0.369 189.990601 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010137819 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137819 SCANS=8095 108.080826 6.104 134.06012 23.643 134.096527 1.327 146.000549 0.244 147.997406 0.22 151.058411 0.303 151.086731 45.249001 155.055878 0.674 155.085632 100.0 173.527084 0.222 177.102615 2.187 227.007874 0.22 304.989777 0.578 305.165283 5.201 END IONS BEGIN IONS TITLE=CCMSLIB00010137820 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137820 SCANS=8096 108.080505 9.883 134.059845 17.9 134.069534 0.269 134.096329 0.459 146.000305 0.421 147.99733 0.277 151.086441 28.636999 151.097488 0.374 155.085327 100.0 155.108719 0.554 155.115295 0.757 173.520416 0.299 173.525116 0.269 177.102463 0.582 258.968567 0.251 304.990601 0.334 305.165375 0.548 END IONS BEGIN IONS TITLE=CCMSLIB00010137821 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137821 SCANS=8097 44.013 0.519 77.038361 0.797 79.053978 0.57 91.054131 0.619 93.057091 4.932 95.04895 1.607 105.044708 0.341 106.064941 5.997 106.073563 0.204 108.080582 20.299999 108.087982 0.301 109.06485 0.224 115.054085 5.596 124.075539 1.0 127.054398 0.292 128.061966 1.748 129.069809 6.385 134.060013 4.065 145.064865 1.922 146.000229 0.506 147.99736 0.496 152.062469 0.578 153.069901 25.253 154.062683 0.201 154.077774 10.613 155.061707 1.436 155.085556 100.0 155.115646 0.649 155.124359 0.295 158.00061 0.384 159.997345 0.264 173.524811 0.369 189.990601 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010137822 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137822 SCANS=8098 108.080849 6.104 134.060135 23.643 134.096527 1.327 146.000549 0.244 147.997406 0.22 151.058411 0.303 151.086731 45.249001 155.055878 0.674 155.085632 100.0 173.527786 0.222 177.102615 2.187 304.989777 0.578 305.165283 5.201 END IONS BEGIN IONS TITLE=CCMSLIB00010137823 PEPMASS=305.165 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=MCE-DRUG NAME=GRL0617 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1 INCHI=InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 INCHIAUX=UVERBUNNCOKGNZ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137823 SCANS=8099 108.080505 9.883 134.05983 17.9 134.069534 0.269 134.096329 0.459 146.000305 0.421 147.99733 0.277 151.086426 28.636999 151.097488 0.374 155.085297 100.0 155.108719 0.554 155.115295 0.757 173.520416 0.299 177.102463 0.582 258.968567 0.251 304.990601 0.334 305.165375 0.548 END IONS BEGIN IONS TITLE=CCMSLIB00010137824 PEPMASS=370.126 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=MCE-DRUG NAME=ETOFENAMATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137824 SCANS=8100 45.033596 0.531 66.015465 0.207 77.038605 0.242 92.025642 0.201 95.049149 0.223 99.022888 0.107 123.02301 0.159 130.028687 0.158 139.054214 0.45 140.049454 0.129 140.06192 0.155 141.014633 0.175 144.036804 0.093 145.025894 0.083 146.060135 0.094 149.038498 0.693 149.709595 0.159 149.71373 0.188 149.716156 0.511 149.725433 0.155 149.732376 0.082 150.033813 0.092 151.05426 0.697 152.049255 0.095 166.065216 1.706 167.029114 0.171 167.062195 0.092 167.073013 33.518002 167.081375 0.26 168.037003 1.761 168.044403 0.107 169.032349 0.122 169.044846 0.416 169.064865 0.988 170.040115 0.171 170.052689 0.161 170.060074 0.106 173.522217 0.181 173.524109 0.258 173.528549 0.234 175.041748 0.357 176.049591 0.181 177.057419 0.978 178.065216 1.044 179.060516 0.239 184.075851 0.087 185.063599 0.156 186.027328 0.101 187.05542 0.792 188.043289 0.672 188.050659 0.237 189.038406 0.136 189.051102 0.242 193.032257 0.143 194.04007 0.274 194.060104 1.048 195.047943 4.274 195.067947 14.453 195.078369 0.097 196.055771 7.909 196.07576 1.355 197.051025 0.261 197.063644 1.515 204.055771 0.122 205.045914 0.147 213.038864 0.086 214.046463 0.463 214.066498 0.922 215.054245 1.719 216.062103 19.804001 216.074585 0.145 219.041916 0.108 224.050827 0.698 226.046417 0.625 234.052536 0.121 235.060562 2.857 236.068497 0.084 242.061218 0.179 243.04921 0.361 244.042709 0.194 244.045593 0.242 244.051346 0.298 244.057022 29.945 244.068695 0.135 244.071686 0.2 246.052643 0.394 263.05545 2.357 264.03717 0.138 264.041626 0.255 264.0466 0.739 264.050201 0.475 264.063171 100.0 264.076447 0.526 264.079834 0.57 264.084412 0.206 264.128937 0.293 265.066437 0.114 308.089661 0.624 370.12558 0.42 END IONS BEGIN IONS TITLE=CCMSLIB00010137825 PEPMASS=370.126 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=MCE-DRUG NAME=ETOFENAMATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137825 SCANS=8101 45.033596 1.173 167.073166 4.93 173.528549 0.517 195.068146 6.36 196.055832 1.884 196.076157 0.609 197.065277 0.369 214.066696 0.369 216.062302 6.424 235.060989 0.45 242.061127 0.396 244.057159 21.856001 263.055756 0.893 264.063171 100.0 264.128937 0.647 308.089844 1.017 370.12558 0.928 END IONS BEGIN IONS TITLE=CCMSLIB00010137826 PEPMASS=370.126 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=MCE-DRUG NAME=ETOFENAMATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137826 SCANS=8102 45.033596 1.714 167.073166 7.206 173.528839 0.741 195.068146 9.296 196.055832 2.753 196.076157 0.891 197.065277 0.54 214.066696 0.54 216.062302 9.389 235.060989 0.658 242.061127 0.578 244.05719 31.944 263.055756 1.305 264.063324 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137827 PEPMASS=370.126 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=MCE-DRUG NAME=ETOFENAMATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137827 SCANS=8103 173.528259 0.517 244.057068 0.417 264.06311 100.0 264.129364 0.647 308.090088 1.017 370.12558 0.928 END IONS BEGIN IONS TITLE=CCMSLIB00010137828 PEPMASS=370.126 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=MCE-DRUG NAME=ETOFENAMATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137828 SCANS=8104 244.056015 0.584 264.063141 100.0 264.128418 0.52 308.089539 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010137829 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137829 SCANS=8105 41.0387 3.909 41.349682 2.208 44.049587 0.748 45.033604 1.994 46.355003 0.456 46.3577 0.606 51.022968 0.088 52.018208 0.139 53.002243 1.079 55.017857 0.119 55.054325 0.352 56.04953 0.135 57.069931 17.398001 57.072529 0.2 63.022888 0.192 65.038536 0.27 66.041885 0.089 68.260132 0.142 68.261597 0.111 68.263283 0.116 70.065117 0.391 72.076118 0.114 72.080635 5.915 76.018166 0.109 77.025948 0.083 77.038559 0.156 78.033813 0.161 78.041939 0.089 78.046356 0.139 79.029015 0.143 79.049721 0.059 79.054169 0.069 80.013031 0.055 89.038513 0.219 90.033791 0.836 90.046318 0.173 91.041603 0.199 91.054184 0.658 92.057549 0.292 93.034294 0.122 93.037987 0.224 95.049095 0.166 96.052444 0.07 101.002174 0.052 101.019669 0.28 101.038696 0.123 103.029053 0.707 103.054276 0.233 104.013016 0.125 104.036827 0.378 104.061996 0.14 105.033478 0.131 105.044739 1.288 105.065338 0.072 106.02874 0.212 111.023979 0.089 115.054337 0.073 116.02565 0.177 116.03685 1.085 116.049652 0.074 116.05748 0.056 117.013451 0.073 117.020905 0.211 117.044685 0.619 117.069969 0.101 118.052498 2.207 118.073074 0.091 119.049179 0.137 119.060448 0.079 119.085426 1.616 120.044281 0.079 120.088791 0.959 121.039551 0.06 121.091888 0.107 122.047356 0.149 123.02285 0.382 124.018135 0.05 128.049469 0.17 129.014648 0.5 129.033585 2.737 129.04483 0.633 129.057236 0.073 130.0289 0.128 130.04007 5.0 130.052643 2.013 130.065216 0.088 131.023987 0.803 131.030212 0.206 131.06044 0.772 132.007996 0.773 132.031815 0.342 132.068253 0.222 133.039658 1.729 133.044785 0.156 134.04747 0.069 135.055344 0.196 138.027542 0.057 139.0354 0.122 140.03064 0.096 140.049438 0.18 141.014618 5.131 141.016953 0.091 141.025772 0.405 142.065384 0.083 143.029144 1.403 143.047882 0.084 143.060486 0.063 143.073074 0.053 144.024246 0.055 144.031754 0.221 144.044601 0.13 144.068298 0.22 144.080933 0.155 145.039688 0.603 145.076172 0.437 146.039963 0.115 146.047531 0.69 146.060318 0.08 147.055313 0.295 147.068237 0.054 149.034607 0.194 149.038528 0.086 149.702667 0.087 149.708527 0.132 149.713531 0.2 149.716034 0.385 149.718384 0.066 149.72081 0.149 149.723282 0.112 149.73111 0.082 150.01857 0.069 150.033844 0.207 151.035355 0.174 151.050308 0.195 154.065292 0.05 155.060486 0.211 155.085373 0.115 156.001862 0.076 156.055756 0.272 156.088852 0.118 157.009552 0.11 157.03978 0.585 157.063599 3.032 157.07634 0.08 158.027344 0.129 158.034988 18.736 158.047455 0.171 158.059982 0.238 158.071381 0.114 159.018997 0.573 159.042877 0.706 159.055435 0.179 159.068054 0.161 160.026794 0.149 160.050797 0.05 161.034607 0.536 161.039719 0.276 162.027527 0.208 162.042618 0.089 163.035385 1.391 164.030624 0.193 164.043213 0.108 164.050583 0.094 166.009979 0.284 167.029282 0.057 168.037048 0.298 168.044434 0.173 169.044876 0.56 170.040115 0.778 170.052704 0.21 170.071503 0.131 171.035233 0.106 171.047836 0.07 171.055557 0.103 171.079422 0.127 171.09198 0.063 172.030533 0.054 172.050858 1.065 172.075912 1.297 172.087189 0.901 173.034805 4.978 173.051117 0.057 173.058578 0.151 173.071243 0.231 173.107468 0.143 173.519348 0.116 173.522903 0.341 173.524536 0.193 173.526245 0.201 173.530869 0.145 174.012405 0.099 174.042587 0.096 174.066513 0.493 175.035477 1.439 175.06308 0.083 176.030777 0.278 177.029648 0.677 177.038574 0.054 177.044861 0.439 178.037582 0.188 178.039978 0.076 181.045975 0.789 182.041031 0.339 185.058319 0.06 185.107391 0.132 186.027634 0.069 186.066452 0.281 186.115265 0.608 187.055435 0.572 187.074219 1.01 188.043289 1.975 188.050674 1.44 188.070816 0.104 188.082077 0.188 189.038513 0.521 189.045792 0.055 189.051086 0.497 189.102371 0.069 190.046326 4.359 190.051468 0.057 191.030334 9.484 191.041504 1.278 192.077576 0.068 194.06015 0.121 195.047867 0.186 195.055344 0.307 196.043228 0.102 196.05574 0.603 197.040009 0.141 197.051041 4.292 198.035065 1.335 198.046295 0.437 200.030731 0.874 200.071289 0.102 200.082047 15.966 200.093155 0.082 200.130737 0.06 201.051392 0.077 201.089905 0.354 202.046371 0.292 202.061768 0.324 203.069199 1.944 204.038315 0.198 205.039719 0.083 205.045822 0.109 214.085754 0.074 214.097763 10.226 215.030426 0.11 215.041733 0.111 215.054306 0.098 216.038345 2.462 216.049484 0.201 216.062119 1.253 216.077148 9.244 216.089386 0.065 217.033768 0.14 217.046295 2.305 217.057388 7.898 217.069656 0.057 217.084976 0.137 217.09726 0.302 218.041412 2.14 219.025436 3.427 220.033066 0.051 223.050247 0.051 224.050858 0.141 224.062317 0.055 225.046127 2.454 226.053925 0.259 227.041779 0.749 228.025925 0.095 228.049545 0.339 228.113449 0.098 229.033554 0.188 229.057709 0.05 230.041458 0.066 231.025421 0.153 231.049164 0.122 232.033279 0.126 233.041351 0.065 237.036026 0.316 239.061798 0.071 242.041382 0.436 242.129135 0.124 243.049255 4.499 243.056335 0.202 243.136429 0.056 244.033371 0.836 244.044571 1.226 244.057053 6.333 245.028625 0.062 245.041504 4.699 245.052307 3.503 245.059647 0.052 246.022064 0.051 246.02861 0.054 246.036301 8.94 252.057175 0.061 253.041061 0.66 254.049011 0.095 255.036743 0.264 256.02063 0.073 256.044769 0.115 257.052429 0.298 258.036224 0.238 258.123505 0.105 259.067749 0.072 259.131775 3.002 260.051971 0.271 271.055542 0.202 271.068237 0.072 272.039581 0.383 272.063263 9.735 272.0802 0.059 272.977386 0.349 272.99295 0.307 273.019958 0.081 273.024567 0.129 273.029694 0.35 273.033386 0.337 273.047272 60.465 273.061005 0.302 273.064545 0.37 273.069946 0.184 273.078644 0.052 273.117767 0.351 274.051971 0.184 283.068298 0.06 284.063354 0.505 285.047485 0.395 285.071869 0.259 285.083862 0.071 286.055115 0.068 286.07901 0.138 287.063171 0.169 288.08371 0.427 315.082367 0.116 316.089478 4.191 316.131805 0.117 328.089966 0.548 328.12558 11.322 329.086273 0.064 329.109497 9.767 372.039246 0.443 372.065491 0.253 372.099579 0.084 372.107758 0.135 372.115601 0.073 372.123627 0.693 372.129028 0.429 372.15152 100.0 372.173676 0.543 372.179199 0.658 372.187347 0.34 372.195251 0.078 372.262421 0.443 372.292633 0.139 373.154816 0.2 417.209686 29.232 END IONS BEGIN IONS TITLE=CCMSLIB00010137830 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137830 SCANS=8106 41.038673 0.72 41.348934 1.951 41.351162 1.675 44.049572 0.517 45.033577 1.028 46.355003 0.689 46.3577 0.915 53.002239 1.629 55.017857 0.18 55.054337 0.422 56.04953 0.204 57.069916 23.131001 57.072655 0.302 68.259407 0.215 68.263916 0.174 70.065117 0.59 72.076118 0.172 72.080635 8.928 93.034294 0.185 105.044769 0.277 118.052521 0.47 119.085243 0.734 120.088684 0.487 121.091637 0.161 129.01445 0.21 129.033493 0.444 130.040085 0.985 130.05249 0.204 131.060455 0.404 133.039688 1.025 141.015106 0.268 145.039703 0.225 147.055222 0.253 149.72081 0.225 155.085373 0.174 156.088852 0.178 157.063583 0.94 158.035019 12.955 159.019196 0.288 161.034454 0.31 172.050995 0.218 172.075623 0.379 173.034927 0.864 173.519348 0.175 173.527252 0.303 173.530869 0.219 174.066833 0.188 177.029602 0.368 186.11525 0.63 187.074265 1.356 189.051132 0.181 197.051453 0.259 200.082092 13.456 201.089951 0.269 202.062531 0.187 203.069153 1.497 214.097855 8.838 216.07724 6.518 217.056992 1.913 217.097107 0.456 218.041412 0.307 225.046036 0.687 243.050522 0.923 244.03331 0.28 244.057358 2.645 245.043121 3.424 246.036438 3.714 253.041779 0.282 259.131897 3.131 260.051758 0.217 272.063477 11.844 272.977386 0.526 272.99295 0.463 273.047394 91.259003 273.117767 0.53 274.052612 0.278 284.063538 0.203 285.07312 0.308 287.063141 0.256 288.083984 0.644 316.08963 4.19 316.131805 0.177 328.091919 0.45 328.126038 8.489 329.109558 7.617 372.039246 0.669 372.065491 0.382 372.15155 100.0 372.262421 0.669 372.292633 0.209 417.209686 44.119999 END IONS BEGIN IONS TITLE=CCMSLIB00010137831 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137831 SCANS=8107 41.038673 0.789 41.34911 0.291 41.35128 0.187 44.049572 0.566 45.033577 1.126 53.002239 1.785 55.017857 0.198 55.054337 0.462 56.04953 0.223 57.069916 25.347 57.072655 0.331 68.259407 0.235 68.263916 0.191 70.065117 0.647 72.076118 0.188 72.080757 9.783 105.044769 0.303 118.052521 0.515 119.085602 0.589 120.088966 0.338 129.01445 0.23 129.033493 0.486 130.040085 1.08 130.05249 0.223 131.060455 0.443 133.039688 1.123 141.015106 0.294 145.039703 0.247 147.055222 0.277 155.085236 0.191 157.063583 1.03 158.035019 14.196 159.019196 0.316 161.034454 0.339 172.050995 0.239 172.075623 0.416 173.034927 0.946 173.519348 0.192 173.525894 0.292 174.066833 0.206 177.029602 0.403 186.11525 0.691 187.074265 1.486 189.051132 0.199 197.051453 0.284 200.082092 14.745 201.089951 0.295 202.062531 0.204 203.069153 1.641 214.09787 9.684 216.07724 7.142 217.056992 2.096 217.097107 0.5 218.041412 0.336 225.046036 0.752 243.050522 1.012 244.03331 0.307 244.057358 2.898 245.043121 3.752 246.036438 4.07 253.041779 0.309 259.131897 3.431 260.051758 0.238 272.063477 12.979 272.977386 0.577 272.99295 0.507 273.047394 100.0 273.117767 0.581 274.052612 0.304 284.063538 0.223 285.07312 0.337 287.063141 0.28 288.083984 0.706 316.08963 4.591 316.131805 0.194 328.091919 0.493 328.126068 9.303 329.109955 3.015 372.151947 14.386 END IONS BEGIN IONS TITLE=CCMSLIB00010137832 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137832 SCANS=8108 41.348957 1.951 41.351212 1.675 46.357784 0.168 57.069817 0.622 72.080597 8.276 93.034294 0.185 119.085258 0.699 120.088707 0.487 121.091637 0.161 155.08551 0.172 156.088852 0.178 173.527054 0.303 173.530869 0.219 214.09729 0.229 273.046967 2.41 328.125244 0.373 329.109375 7.617 372.039246 0.669 372.065491 0.382 372.151459 100.0 372.26236 0.669 372.292633 0.209 417.209625 7.154 END IONS BEGIN IONS TITLE=CCMSLIB00010137833 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137833 SCANS=8109 41.348801 1.428 41.351063 2.11 46.355003 1.425 46.357685 1.895 72.080353 5.791 119.084976 1.519 120.08847 0.945 149.72081 0.466 173.528915 0.52 329.109589 3.162 372.151642 100.0 372.262512 0.65 417.209717 91.319 END IONS BEGIN IONS TITLE=CCMSLIB00010137834 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137834 SCANS=8110 41.038673 0.789 41.34911 0.291 41.35128 0.187 44.049572 0.566 45.033577 1.126 53.002239 1.785 55.017857 0.198 55.054337 0.462 56.04953 0.223 57.06992 25.347 57.072655 0.331 68.259407 0.235 68.263916 0.191 70.065117 0.647 72.076118 0.188 72.080757 9.783 105.044769 0.303 118.052521 0.515 119.085602 0.589 120.088966 0.338 129.01445 0.23 129.033493 0.486 130.040085 1.08 130.05249 0.223 131.060455 0.443 133.039688 1.123 141.015106 0.294 145.039703 0.247 147.055222 0.277 155.085236 0.191 157.063583 1.03 158.035019 14.196 159.019196 0.316 161.034454 0.339 172.050995 0.239 172.075623 0.416 173.034927 0.946 173.519348 0.192 174.066833 0.206 177.029602 0.403 186.11525 0.691 187.074265 1.486 189.051132 0.199 197.051453 0.284 200.082092 14.745 201.089951 0.295 202.062531 0.204 203.069153 1.641 214.09787 9.684 216.07724 7.142 217.056992 2.096 217.097107 0.5 218.041412 0.336 225.046036 0.752 243.050522 1.012 244.03331 0.307 244.057358 2.898 245.043121 3.752 246.036438 4.07 253.041779 0.309 259.131897 3.431 260.051758 0.238 272.063446 12.979 272.977386 0.577 272.99295 0.507 273.047394 100.0 273.117767 0.581 274.052612 0.304 284.063538 0.223 285.07312 0.337 287.063141 0.28 288.083984 0.706 316.08963 4.591 316.131805 0.194 328.091919 0.493 328.126068 9.303 329.109955 3.015 372.151917 14.386 END IONS BEGIN IONS TITLE=CCMSLIB00010137835 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137835 SCANS=8111 41.348957 1.951 41.351212 1.675 46.357784 0.168 57.069817 0.622 72.080597 8.276 93.034294 0.185 119.085258 0.699 120.088707 0.487 121.091637 0.161 155.08551 0.172 156.088852 0.178 173.530869 0.219 214.09729 0.229 273.046967 2.41 328.125244 0.373 329.109375 7.617 372.039246 0.669 372.065491 0.382 372.151428 100.0 372.26236 0.669 372.292633 0.209 417.209625 7.154 END IONS BEGIN IONS TITLE=CCMSLIB00010137836 PEPMASS=417.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=p38alpha inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21 INCHI=InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) INCHIAUX=IFGWYHGYNVGVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137836 SCANS=8112 41.348801 1.428 41.351063 2.11 46.355003 1.425 46.357685 1.895 72.080353 5.791 119.084976 1.519 120.08847 0.945 149.72081 0.466 173.528152 0.52 329.109589 3.162 372.151581 100.0 372.262512 0.65 417.209656 91.319 END IONS BEGIN IONS TITLE=CCMSLIB00010137837 PEPMASS=472.109 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=MCE-DRUG NAME=946128-88-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137837 SCANS=8113 52.457573 1.958 70.028671 1.207 97.039124 2.902 98.039993 4.167 100.018768 5.613 105.044655 1.337 113.050728 6.214 117.044731 1.3 125.050896 5.405 126.058739 2.676 134.059921 1.315 141.044647 1.637 142.052551 1.11 149.702545 1.292 149.705154 1.17 149.709335 1.928 149.712692 4.134 149.71524 7.496 149.718292 5.032 149.720459 2.603 149.723587 1.898 149.726776 1.385 149.732071 1.053 154.065094 1.36 155.06015 1.05 159.055008 2.212 165.069901 1.7 166.064972 1.246 167.073074 1.628 169.039276 3.912 169.064789 1.61 171.055267 2.042 173.520737 1.01 173.523544 4.023 173.526627 3.746 173.531403 2.326 178.06517 4.858 179.060318 1.356 180.080612 1.073 189.045547 2.569 190.064835 6.194 191.072632 8.138 196.075623 1.346 204.080948 2.403 205.075867 8.411 206.059708 4.303 206.083908 2.821 207.068008 4.511 209.071075 1.202 211.086761 1.333 216.06839 3.51 216.081055 1.665 217.075775 5.054 218.083755 7.305 219.091812 1.327 229.076111 2.593 230.084137 1.828 231.091675 3.848 233.070938 6.887 234.054443 3.311 234.078812 9.382 235.062546 3.926 235.086853 2.495 236.094193 1.351 239.081665 8.645 241.076324 1.475 242.083878 1.981 243.091614 10.845 244.087021 1.69 245.070938 1.324 246.102798 1.066 253.076859 3.928 256.087311 1.516 257.094849 3.123 258.078461 1.059 258.102661 6.574 259.086456 11.621 260.081848 1.777 260.118408 0.984 261.065338 6.494 262.072815 3.879 263.081512 2.173 267.07663 12.232 268.08606 3.447 269.070465 2.408 270.102448 7.845 271.086609 1.303 273.089722 1.611 274.097473 4.079 284.08194 1.681 285.089966 1.031 285.113495 1.265 286.097534 19.243999 287.081543 33.615002 288.113281 2.193 289.084564 11.454 301.108551 5.975 302.092865 7.72 312.076996 2.755 314.092102 13.771 315.087219 1.251 316.095337 1.792 316.108063 1.836 317.079254 23.558001 329.103088 14.438 330.087067 20.993 331.118958 6.139 336.102234 1.624 342.08725 1.686 344.090332 3.22 357.09787 100.0 359.113403 7.45 377.10434 20.542999 379.119965 31.740999 423.055939 8.729 459.076599 44.951 472.107849 59.543999 END IONS BEGIN IONS TITLE=CCMSLIB00010137838 PEPMASS=472.109 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=MCE-DRUG NAME=946128-88-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137838 SCANS=8114 52.457573 1.958 97.03891 2.902 100.018768 5.613 113.05027 3.0 159.055008 2.212 169.039062 3.912 173.527222 3.746 173.531403 2.326 189.045547 2.569 190.064407 4.33 191.072205 6.31 205.075531 7.498 206.059448 4.303 217.075531 5.054 218.083603 7.305 231.091446 2.414 233.070816 6.887 234.054337 3.311 234.078766 5.006 235.062332 3.926 239.081497 4.82 243.091583 10.845 253.076859 3.928 258.102692 6.574 259.086182 11.621 261.065063 6.494 262.072601 3.879 267.076569 12.232 268.085693 3.447 269.070068 2.408 270.102386 7.845 274.097351 2.84 286.097504 19.243999 287.081421 33.615002 289.084564 11.454 301.108582 5.975 302.09314 7.72 312.076996 2.755 314.091827 13.771 317.079254 23.558001 329.102966 14.438 330.087036 20.993 357.097931 100.0 359.112762 4.278 377.10434 20.542999 379.1203 13.377 423.055878 8.729 459.076599 44.951 472.107849 59.543999 END IONS BEGIN IONS TITLE=CCMSLIB00010137839 PEPMASS=472.109 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=MCE-DRUG NAME=946128-88-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137839 SCANS=8115 97.03891 8.633 100.018768 16.698 113.05027 8.925 159.055008 6.58 169.039062 11.639 173.526321 11.144 189.045547 7.641 190.064407 12.882 191.072205 18.77 205.075531 22.305 206.059448 12.802 217.075531 15.036 218.083603 21.732 231.091446 7.181 233.070816 20.487 234.054337 9.849 234.078766 14.891 235.062332 11.68 239.081497 14.34 243.091583 32.261002 253.076859 11.684 258.102692 19.556999 259.086182 34.570999 261.065063 19.319 262.072601 11.539 267.076569 36.389 268.085693 10.254 269.070068 7.164 270.102386 23.337 274.097351 8.447 286.097504 57.245998 287.081421 100.0 289.084564 34.075001 301.108582 17.775999 302.09314 22.965 312.076996 8.197 314.091827 40.966999 317.079102 70.080002 329.102966 42.951 330.087006 62.451 357.097717 47.306 359.112762 12.725 END IONS BEGIN IONS TITLE=CCMSLIB00010137840 PEPMASS=472.109 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=MCE-DRUG NAME=946128-88-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137840 SCANS=8116 173.528229 3.369 317.079865 6.014 330.087158 6.133 357.097992 100.0 377.104462 20.542999 379.120178 13.377 423.055878 8.729 459.076508 36.830002 472.108093 7.374 END IONS BEGIN IONS TITLE=CCMSLIB00010137841 PEPMASS=472.109 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=MCE-DRUG NAME=946128-88-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137841 SCANS=8117 52.457573 3.288 173.531403 3.906 357.097748 31.381001 377.103577 6.256 379.120544 11.303 459.07666 75.492996 472.107819 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137842 PEPMASS=216.088 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=MCE-DRUG NAME=kinetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1coc(CNc2ncnc3c2[nH]cn3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137842 SCANS=8118 40.01823 0.059 42.033886 0.025 43.029148 0.062 51.022869 0.478 52.018173 0.043 53.025967 0.035 53.035091 0.119 53.038441 25.239 53.041412 0.823 53.044361 0.213 53.997417 0.028 54.020203 0.085 54.023518 0.084 54.03381 0.08 63.022888 0.031 64.018135 0.049 65.013367 0.611 65.02597 0.032 65.03849 0.042 66.021172 0.03 67.029015 1.106 70.064987 0.118 77.013321 0.075 77.02594 0.042 78.033661 0.054 79.028999 0.104 80.036758 0.05 80.049377 0.04 81.027122 0.509 81.033218 100.0 81.038696 1.579 81.041832 2.204 81.044365 0.898 81.047684 0.534 81.050919 0.215 81.054024 0.1 81.057823 0.082 82.039856 0.033 84.080505 0.086 90.033707 0.095 91.0289 0.051 92.024231 1.394 92.036797 0.151 92.049255 0.033 93.032028 0.049 94.039886 0.546 96.044266 0.121 104.036743 0.164 105.04454 0.035 107.060219 0.093 108.055489 0.087 109.050774 0.023 110.059883 0.052 117.044548 0.072 118.039848 0.102 119.03511 3.114 119.037216 0.049 119.040176 0.027 119.047691 0.193 119.060204 0.032 120.042915 0.075 120.055382 0.023 121.03952 0.024 121.04821 0.023 121.050789 0.967 128.024109 0.022 134.071152 0.051 135.055145 0.076 135.066422 0.483 136.050461 0.05 136.061691 1.565 137.045731 0.466 144.055542 0.192 145.050751 0.191 146.034821 0.056 146.045883 0.036 146.058578 0.146 147.066422 0.072 148.033783 0.105 148.061691 15.854 148.064301 0.025 148.067078 0.081 148.072525 0.207 148.089264 0.128 149.711639 0.022 149.71582 0.081 149.718277 0.034 154.039795 0.034 155.035019 0.026 155.954437 0.083 159.066315 0.046 160.0616 0.071 161.082031 0.208 162.077271 0.059 166.073166 0.071 171.066513 1.219 172.061707 0.923 173.069611 1.679 173.082016 0.04 173.522308 0.026 173.524597 0.07 174.077454 0.046 188.093124 3.715 198.077545 0.244 216.024719 0.098 216.038742 0.271 216.050003 0.186 216.088318 42.535999 216.127121 0.257 216.137115 0.288 216.152008 0.099 END IONS BEGIN IONS TITLE=CCMSLIB00010137843 PEPMASS=216.088 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=MCE-DRUG NAME=kinetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1coc(CNc2ncnc3c2[nH]cn3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137843 SCANS=8119 51.022865 0.478 53.035091 0.119 53.038441 25.239 53.041412 0.823 53.044361 0.213 54.020203 0.085 54.023518 0.084 70.064964 0.118 81.027122 0.509 81.033218 100.0 81.038696 1.579 81.041832 2.204 81.044342 0.898 81.047684 0.534 81.050919 0.215 81.054024 0.1 81.057823 0.082 84.080505 0.086 92.024315 0.066 94.039848 0.265 119.035095 1.196 121.05088 0.603 135.066559 0.204 136.061722 1.565 137.045807 0.377 144.055588 0.057 146.058777 0.07 148.033783 0.105 148.061722 15.854 148.072525 0.207 148.089264 0.128 155.954437 0.083 161.08197 0.111 162.077271 0.059 166.073166 0.071 171.06662 0.25 172.061844 0.179 173.069717 1.575 188.093231 3.715 198.077545 0.244 216.024719 0.098 216.038742 0.271 216.050003 0.186 216.088318 42.535999 216.127121 0.257 216.137115 0.288 216.152008 0.099 END IONS BEGIN IONS TITLE=CCMSLIB00010137844 PEPMASS=216.088 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=MCE-DRUG NAME=kinetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1coc(CNc2ncnc3c2[nH]cn3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137844 SCANS=8120 51.022846 0.545 53.035091 0.136 53.038441 28.778999 53.041412 0.939 53.042908 0.629 53.044361 0.243 53.046139 0.147 70.064964 0.134 81.033241 100.0 81.038834 1.684 81.041862 1.647 81.044296 0.897 81.047813 0.464 81.050858 0.216 81.054016 0.101 84.080589 0.098 92.024315 0.075 94.039848 0.302 119.035095 1.364 121.05088 0.687 135.066559 0.233 136.061783 1.277 137.045807 0.43 144.055588 0.065 146.058777 0.08 148.061813 2.688 161.082153 0.127 171.066772 0.211 172.061844 0.204 173.069794 0.484 188.093491 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010137845 PEPMASS=216.088 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=MCE-DRUG NAME=kinetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1coc(CNc2ncnc3c2[nH]cn3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137845 SCANS=8121 51.022999 0.07 53.038387 2.147 81.027122 0.509 81.033104 100.0 81.038879 1.579 81.041779 2.204 81.044304 0.898 81.047516 0.534 81.050804 0.215 81.054031 0.1 81.057823 0.082 84.08033 0.075 135.066544 0.111 136.0616 1.565 148.033554 0.065 148.061569 12.033 148.072525 0.207 148.08902 0.092 155.954041 0.072 161.08168 0.074 162.077271 0.059 171.066513 0.25 173.069656 1.575 188.09317 3.715 198.077515 0.244 216.088333 9.737 216.136902 0.059 END IONS BEGIN IONS TITLE=CCMSLIB00010137846 PEPMASS=216.088 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=MCE-DRUG NAME=kinetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1coc(CNc2ncnc3c2[nH]cn3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137846 SCANS=8122 53.038624 0.953 54.020203 0.139 54.023518 0.138 81.033371 100.0 81.038177 1.541 81.041939 1.052 81.044487 0.857 81.047852 0.337 81.051163 0.229 84.080597 0.111 136.061874 1.493 148.033936 0.171 148.061829 25.900999 148.089447 0.209 155.954788 0.135 166.073166 0.116 173.069778 1.965 188.093292 5.281 198.077576 0.379 216.024719 0.16 216.038742 0.442 216.050003 0.303 216.088318 69.492996 216.127121 0.42 216.137161 0.47 216.152008 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010137847 PEPMASS=809.523 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=MCE-DRUG NAME=GSK2838232 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O INCHI=InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 INCHIAUX=MEOWKUXNVNJAMY-PZFKGGKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137847 SCANS=8123 42.033905 1.812 44.049541 4.317 46.065163 0.214 56.049446 0.933 57.057297 1.543 58.065121 6.4 63.022942 1.025 65.038528 0.199 70.065048 5.008 72.080681 100.0 72.083633 1.14 72.088043 0.433 72.983932 0.581 74.999596 0.173 85.052231 0.367 86.059875 0.476 89.038528 2.186 90.046394 0.772 98.999588 0.928 102.091324 0.18 125.015198 41.786999 125.017456 0.427 125.020569 0.318 130.109894 0.17 139.030869 0.345 149.715591 0.715 149.718216 0.216 173.515259 0.412 173.521133 0.249 173.52417 0.954 173.526443 0.488 173.533798 0.32 182.073166 0.236 210.068237 0.988 255.125931 36.283001 809.514587 0.297 END IONS BEGIN IONS TITLE=CCMSLIB00010137848 PEPMASS=809.523 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=MCE-DRUG NAME=GSK2838232 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O INCHI=InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 INCHIAUX=MEOWKUXNVNJAMY-PZFKGGKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137848 SCANS=8124 56.049355 1.985 57.05719 0.916 58.064861 1.552 70.064873 3.258 72.080475 62.379002 72.085037 1.295 72.087685 1.193 86.059799 1.311 89.038307 1.477 125.015137 32.946999 173.515259 1.136 173.523346 2.631 173.533798 0.882 210.068283 2.724 255.125931 100.0 809.514587 0.818 END IONS BEGIN IONS TITLE=CCMSLIB00010137849 PEPMASS=809.523 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=MCE-DRUG NAME=GSK2838232 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O INCHI=InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 INCHIAUX=MEOWKUXNVNJAMY-PZFKGGKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137849 SCANS=8125 56.049355 3.182 57.05719 1.468 58.064861 2.489 70.064903 5.223 72.080521 100.0 72.085052 1.65 72.087769 1.826 86.059799 2.101 89.038307 2.368 125.015114 52.817001 173.515259 1.82 173.533798 1.414 210.068222 4.366 255.126785 2.113 END IONS BEGIN IONS TITLE=CCMSLIB00010137850 PEPMASS=809.523 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=MCE-DRUG NAME=GSK2838232 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O INCHI=InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 INCHIAUX=MEOWKUXNVNJAMY-PZFKGGKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137850 SCANS=8126 70.064781 1.076 72.080421 50.959999 72.08503 1.295 72.087601 1.193 125.016014 0.878 173.52269 2.631 210.068344 2.558 255.125961 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137851 PEPMASS=809.523 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=MCE-DRUG NAME=GSK2838232 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O INCHI=InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 INCHIAUX=MEOWKUXNVNJAMY-PZFKGGKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137851 SCANS=8127 72.080399 21.086 173.524429 4.918 255.125809 100.0 809.514587 2.496 END IONS BEGIN IONS TITLE=CCMSLIB00010137852 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137852 SCANS=8128 42.033813 1.29 53.026012 1.113 53.03854 0.574 54.033829 0.702 54.046417 0.71 55.017868 0.573 55.054188 2.347 56.0494 4.108 57.013493 13.937 58.02874 2.078 59.029129 1.824 61.007294 0.521 63.022888 1.418 65.038536 1.576 66.046349 0.906 67.041588 1.442 67.05407 7.093 68.013039 5.775 68.049339 3.419 68.997009 0.565 69.057076 3.11 70.06498 4.526 80.049438 3.884 81.013435 4.589 81.020821 0.665 81.044678 1.856 81.057213 1.87 82.00869 0.673 82.028625 2.735 82.064995 8.48 83.029083 5.458 83.0728 4.036 84.080551 25.594 87.022827 0.55 88.018135 2.407 93.044701 0.715 94.052429 0.791 94.065041 0.778 96.044228 0.562 97.039536 0.88 97.044731 1.417 98.047432 1.545 104.049454 0.88 105.057228 0.727 106.052437 0.613 106.065102 0.798 107.029068 35.472 107.060326 1.274 108.024323 2.118 108.031693 0.569 108.044296 1.689 108.080765 1.604 109.039627 0.917 109.044777 1.041 110.034782 1.091 110.05999 0.943 114.033722 0.651 121.039589 2.142 121.075874 4.19 122.04734 1.368 122.083763 1.649 125.070869 0.761 126.034851 0.994 126.042297 3.827 133.044785 1.822 133.052017 0.917 134.039993 72.411003 134.05986 0.705 135.047791 0.763 135.055206 1.935 136.05571 0.656 140.058212 1.924 142.060959 0.509 148.055695 0.582 149.063446 2.336 149.070816 3.631 149.094574 0.506 149.715134 2.958 149.717667 1.685 150.078751 2.31 151.066513 4.779 151.086487 25.66 152.050552 34.798 152.070511 1.696 152.081757 2.429 154.061234 1.941 156.076996 2.8 157.044678 0.879 158.032333 0.525 158.039932 0.99 160.050491 0.887 160.055557 0.664 163.066711 5.552 164.057877 1.37 166.061066 1.282 167.069199 2.412 168.076675 1.902 169.09668 4.058 173.050888 0.549 173.521667 1.486 173.524445 1.61 173.529373 1.14 174.034821 0.741 175.066895 1.601 177.045853 1.495 177.066193 2.411 178.061172 2.543 178.073486 0.827 178.097778 1.827 179.068405 1.569 179.081863 1.641 179.105179 0.513 182.128403 1.403 187.066833 2.464 189.08223 0.771 190.073502 1.013 190.076828 2.533 192.077011 6.127 194.092606 9.533 195.099838 1.657 199.066483 0.768 200.086716 0.696 201.046097 1.219 206.092667 13.236 207.100266 33.394001 208.10817 9.819 215.097702 0.891 217.077499 0.625 217.113205 1.585 230.07254 0.701 241.113342 0.723 242.072678 1.972 256.088165 2.055 256.124298 1.488 283.135468 1.225 284.119476 38.410999 287.093994 4.38 299.094879 1.306 301.145752 4.667 313.109222 2.694 341.140442 61.095001 358.166748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137853 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137853 SCANS=8129 42.033783 1.29 55.054096 2.043 56.049328 4.108 67.054024 7.093 68.049156 1.842 69.057076 3.11 70.064896 4.526 80.049538 1.331 82.028557 2.381 82.064926 8.48 83.072754 4.036 84.080498 25.594 107.029068 5.149 108.080856 1.604 121.039658 2.142 121.075722 1.893 122.08371 1.649 126.042305 3.827 134.039993 72.411003 140.058212 1.924 149.070633 2.061 150.078842 2.31 151.066467 2.364 151.086395 6.485 152.050568 34.798 154.061234 1.941 156.076996 2.8 163.066711 5.552 164.057739 1.37 166.061066 1.282 167.069199 2.412 168.076675 1.902 169.09668 4.058 173.521057 1.486 173.529373 1.14 175.067062 1.601 177.046021 1.495 177.06633 2.411 178.061203 2.543 178.097916 1.827 179.067947 1.569 179.082108 1.641 182.128403 1.403 187.067245 1.364 190.076828 2.533 192.077286 6.127 194.092606 9.533 195.099838 1.657 201.046173 1.219 206.092957 10.193 207.100296 16.018 208.108337 3.347 217.112839 1.585 242.072815 1.972 284.119659 14.297 287.093994 4.38 299.094879 1.306 301.145752 4.667 313.109222 2.694 341.140442 61.095001 358.166748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137854 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137854 SCANS=8130 42.033783 1.781 55.054096 2.821 56.049328 5.673 67.054001 9.796 68.049156 2.544 69.057076 4.295 70.064896 6.25 80.049538 1.838 82.028557 3.288 82.064926 11.711 83.072731 5.574 84.080544 35.345001 107.029068 7.11 108.080856 2.215 121.039658 2.958 121.075722 2.614 122.08371 2.278 126.042305 5.285 134.040024 100.0 140.058212 2.657 149.070633 2.846 150.078842 3.191 151.066467 3.265 151.086609 8.913 152.050629 48.056 154.061234 2.68 156.076996 3.866 163.066711 7.668 164.057739 1.891 166.061066 1.77 167.069199 3.331 168.076675 2.627 175.067062 2.211 177.046021 2.065 177.06633 3.329 178.061203 3.512 178.097916 2.523 179.067947 2.167 179.082108 2.266 187.067245 1.883 192.077286 8.462 194.09288 13.165 201.046173 1.683 206.093124 14.077 207.1008 8.443 208.109192 2.479 242.073578 1.749 284.120911 3.185 END IONS BEGIN IONS TITLE=CCMSLIB00010137855 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137855 SCANS=8131 67.05407 4.597 83.0728 3.794 84.080582 29.142 134.039871 23.198 151.086441 10.615 152.050369 8.525 169.096878 5.96 173.521057 2.432 182.128403 2.296 190.077011 4.145 194.092331 7.744 195.099838 2.713 206.092422 5.538 207.10025 26.216999 208.108002 5.478 217.112839 2.594 242.072327 3.228 284.119598 23.4 287.094208 7.169 299.094879 2.137 301.145874 7.59 313.109314 4.41 341.140472 100.0 358.16684 31.093 END IONS BEGIN IONS TITLE=CCMSLIB00010137856 PEPMASS=358.167 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=MCE-DRUG NAME=TRELAGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 INCHIAUX=IWYJYHUNXVAVAA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137856 SCANS=8132 84.080093 6.366 134.039978 1.137 151.0858 2.772 152.049911 1.872 169.096497 4.058 173.529373 1.14 190.07663 2.365 194.091721 1.391 207.099426 2.747 208.108017 1.368 284.119202 4.894 287.093262 1.284 301.14566 4.667 313.109039 1.35 341.140411 53.029999 358.166748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137857 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137857 SCANS=8133 40.0308 0.448 40.763451 0.179 41.0387 0.265 42.03397 0.337 43.017895 0.82 44.0494 0.451 44.979401 5.224 50.01516 0.62 51.022972 5.81 52.018257 0.29 52.030785 0.367 53.038635 1.451 54.033871 1.082 55.017872 0.389 56.049538 0.255 57.987175 2.19 58.065075 9.347 58.99498 2.786 62.015125 0.452 63.022934 8.511 65.025978 0.348 65.038574 10.507 66.046379 30.469999 66.048431 0.317 67.041641 2.552 67.054192 0.591 68.979317 4.426 69.03344 1.364 69.987144 0.488 70.064919 0.679 70.994965 3.905 71.048889 0.935 71.060104 0.637 73.039406 2.03 74.015099 2.388 75.022942 1.76 76.030739 1.611 77.038559 18.927 78.033829 1.195 78.046402 2.342 79.041687 0.384 79.054245 18.591 80.049492 0.745 81.069916 0.657 81.987129 0.668 83.049088 0.437 84.002792 2.752 85.007278 0.32 86.015091 2.109 87.022919 14.526 87.025269 0.241 88.030746 1.143 89.038559 6.03 90.046387 0.488 91.054214 11.531 92.049469 9.046 92.062134 0.233 92.979408 0.212 93.033569 0.233 93.053864 0.457 93.05732 61.641998 93.060364 0.567 93.069939 0.59 94.041328 0.909 94.994949 0.618 95.049126 18.93 96.044411 1.096 97.010551 1.731 98.015114 5.222 98.034721 0.385 99.022926 2.68 99.055054 2.912 100.030754 0.772 101.038399 0.173 102.046387 3.053 103.05423 30.778 104.049484 5.726 104.062134 0.253 105.044716 3.435 105.057335 2.404 105.069901 0.972 106.041245 0.145 106.065155 11.381 106.067329 0.18 107.049194 0.639 107.072929 0.487 108.044502 0.312 108.080803 9.122 109.007339 0.539 109.01062 7.576 109.050858 0.399 109.06485 2.207 110.015114 4.041 110.018402 42.063 110.020462 0.597 110.022926 0.38 110.060005 0.173 110.071274 0.79 111.022926 12.25 111.026222 2.485 111.044106 0.56 112.030739 0.648 113.038567 5.105 114.04644 0.271 115.05423 6.504 117.057297 4.488 117.069954 0.239 118.065132 20.565001 118.06739 0.222 119.049179 0.776 119.07296 7.984 119.999435 0.477 120.044434 6.179 120.080826 1.89 121.047218 0.2 121.052246 31.851999 121.054298 0.188 121.064934 0.433 122.015106 4.439 123.022919 2.995 123.067917 0.31 124.030746 0.97 125.038597 0.432 126.046417 1.937 127.035217 13.345 127.054192 0.773 128.049438 1.958 128.061996 2.486 129.044617 0.537 129.057114 0.206 129.069839 2.643 130.041306 0.859 130.05928 0.262 130.065094 74.305 130.067413 0.973 130.070755 0.711 131.04921 10.511 131.068634 0.187 131.072937 10.37 131.999451 2.026 132.044403 3.0 132.080826 1.446 133.007263 2.228 133.052292 4.85 133.064819 0.487 133.088654 0.484 134.015121 3.825 134.018509 0.204 134.060104 1.938 135.022934 5.437 135.026245 0.445 135.066483 0.599 135.080322 0.249 136.030762 0.675 136.06958 0.729 136.075729 100.0 136.081909 0.512 137.038605 4.986 137.041916 0.548 138.046432 0.469 139.05426 8.77 140.049515 0.274 140.062012 0.624 141.069885 2.296 142.077652 0.248 143.049149 0.649 143.081558 5.229 143.999512 0.191 144.057083 0.236 145.007294 0.266 145.052353 0.227 145.064835 1.29 146.015152 2.331 146.060043 16.789 146.063538 0.227 147.022949 1.048 147.026291 0.28 147.060928 0.242 147.067871 38.256001 148.030777 1.054 148.068771 0.374 148.075729 54.028999 148.082672 0.368 149.03862 2.438 149.083572 4.874 149.707245 0.247 149.714813 1.065 149.717468 0.955 149.726151 0.227 150.046448 10.811 151.054276 1.037 152.062057 5.868 153.06987 0.432 155.049057 0.543 155.06041 0.492 155.999481 0.443 157.007278 1.181 157.06488 0.943 158.015137 1.808 158.018585 0.618 159.022964 0.588 159.026367 1.026 160.030869 0.272 160.03421 0.183 160.075714 0.528 161.038651 3.041 161.042267 0.426 161.059769 1.571 161.083588 1.12 162.046509 4.838 162.081055 0.26 162.085052 0.479 162.091339 80.625 162.099396 0.485 163.021347 0.694 163.054291 38.674 163.062195 0.191 163.095352 0.966 163.099228 25.940001 164.062119 17.621 164.096603 0.271 164.098862 0.651 164.102798 0.177 164.107101 96.399002 164.115265 0.472 165.069946 35.112999 165.078278 0.26 166.065323 0.519 166.077789 0.84 167.039001 0.718 167.049332 0.243 167.073059 0.773 167.085678 0.422 168.057068 2.978 169.010834 0.732 169.06488 4.209 170.018646 0.408 170.072632 0.419 171.026398 6.206 172.03418 0.757 173.03891 0.292 173.042084 1.539 173.059967 0.16 173.516617 0.459 173.52092 0.595 173.524261 0.762 173.52655 0.665 173.530884 0.524 174.046616 3.383 174.049957 0.258 175.057739 0.273 176.062164 3.117 176.10701 0.556 177.069977 1.564 178.077805 1.331 179.060455 0.181 179.085632 0.527 181.064804 0.41 181.101303 0.221 183.026428 0.972 184.034225 1.002 185.042023 0.701 186.049759 0.358 187.021317 4.474 187.054276 0.449 188.029099 0.546 188.062134 0.688 189.069901 15.208 190.077744 8.037 191.085556 11.406 192.093399 2.497 193.064835 0.269 193.101227 0.287 194.072723 0.402 195.026382 1.381 195.080658 0.809 197.042099 0.523 199.057526 0.19 200.029114 1.607 200.062103 1.433 201.031067 0.191 201.036911 20.889 201.069946 1.559 201.073822 0.229 202.044739 12.38 202.077789 3.803 203.052551 3.822 203.071503 0.357 203.085617 0.853 205.064941 3.681 205.101242 0.215 206.072723 0.274 206.108917 0.262 207.02655 0.296 207.080643 0.253 208.034271 8.687 208.088654 0.185 209.042114 6.463 209.096252 0.307 210.049911 3.697 210.052505 0.819 211.057724 1.078 213.036926 0.579 214.044846 0.387 215.05275 0.465 218.0728 4.435 219.026474 0.566 219.080612 22.396 220.034363 0.73 220.088425 22.686001 221.042145 8.347 221.096268 0.908 222.050171 0.254 223.021393 0.222 223.057816 1.244 224.029373 0.623 224.065598 0.511 225.036621 0.181 225.07341 2.816 226.081177 0.173 227.052628 0.576 228.060455 0.244 229.068466 0.618 229.076187 0.359 230.075684 0.369 231.047867 0.73 232.034302 0.38 233.042221 0.264 233.096313 0.632 234.049957 1.112 234.104141 0.286 235.057816 1.406 236.029388 0.221 236.06546 0.241 237.037048 24.871 237.073349 0.208 238.044876 21.974001 239.052719 1.755 239.089111 0.454 240.060471 0.238 241.092468 0.656 243.084106 0.515 249.073502 0.197 251.052628 1.126 252.060303 2.406 253.068161 44.804001 254.076004 7.218 256.055511 0.181 267.051544 0.385 267.083893 1.911 269.098755 0.437 271.078888 1.082 272.110443 3.355 273.058746 0.847 273.117157 0.471 285.094879 1.627 295.07901 0.602 313.089478 17.862 419.064697 2.398 437.076019 1.156 476.121155 2.415 476.188354 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010137858 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137858 SCANS=8134 44.0494 2.0 58.065075 41.433998 58.994831 4.218 66.046219 4.001 70.064919 3.01 71.048889 4.145 71.060104 2.825 73.039406 8.999 91.053894 1.657 97.010475 7.674 98.034721 1.709 99.055054 12.91 109.050858 1.768 110.018303 100.0 111.026108 5.202 111.044182 2.483 115.054054 1.823 127.035217 59.157001 129.069855 2.995 130.064941 2.735 135.066483 2.654 136.075775 5.262 137.041916 2.431 141.070267 1.661 143.049179 2.876 143.081558 23.18 145.064911 2.493 148.075638 6.328 157.064896 4.18 160.075729 1.714 162.091309 24.872999 163.098969 8.502 164.106979 25.697001 167.039001 3.185 169.064957 5.673 173.516617 2.033 173.519867 2.637 173.526505 2.949 173.530884 2.324 176.10701 2.463 187.021698 2.469 191.085449 3.618 192.093521 1.914 195.081085 1.95 201.036987 10.774 202.044846 12.622 203.052719 3.39 203.071503 1.582 205.065018 1.837 210.052505 3.632 215.05278 1.836 219.080902 6.068 220.088882 6.049 225.073502 2.653 230.075424 1.637 231.048218 2.624 233.096344 2.8 237.037003 1.669 238.045639 3.11 239.053116 2.706 239.089264 2.015 241.092468 2.909 253.068375 41.033001 254.076355 1.995 267.051544 1.706 267.08374 8.47 269.098755 1.936 271.078766 4.797 272.110443 14.871 273.05899 3.757 273.117157 2.089 285.094879 7.212 295.078979 2.669 313.089325 46.352001 419.064697 10.632 437.076019 5.123 476.121155 10.703 476.188354 2.456 END IONS BEGIN IONS TITLE=CCMSLIB00010137859 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137859 SCANS=8135 44.0494 2.0 58.06496 30.452999 58.994831 4.218 66.046219 4.001 70.064919 3.01 71.048889 4.145 71.060104 2.825 73.039406 8.999 91.053894 1.657 97.010429 7.674 98.034721 1.709 99.055054 12.91 109.050858 1.768 110.018265 100.0 111.025978 5.202 115.054054 1.823 127.035217 59.157001 129.069855 2.995 130.064941 2.735 135.066483 2.654 136.075775 5.262 141.070267 1.661 143.049179 2.876 143.081512 23.18 148.075638 6.328 157.064819 4.18 160.076157 1.714 162.09137 13.601 163.099045 8.23 164.106995 11.06 167.039001 3.185 169.064957 5.673 173.530594 2.324 187.021698 2.469 191.085449 3.618 192.093521 1.914 195.081085 1.95 201.036987 10.774 202.044708 12.622 203.052689 3.015 205.065018 1.837 210.052505 3.632 215.05278 1.836 219.080872 6.068 220.088791 6.049 225.073502 2.653 230.075424 1.637 231.048218 2.624 233.096207 2.424 237.037003 1.669 238.045639 3.11 239.053116 2.706 241.092468 2.909 253.06868 14.425 254.077164 1.661 267.051544 1.706 END IONS BEGIN IONS TITLE=CCMSLIB00010137860 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137860 SCANS=8136 58.065159 100.0 97.010597 7.283 110.018463 61.848999 111.026291 7.994 111.044128 5.992 137.042145 5.866 143.081726 14.496 145.064911 6.017 157.065048 5.211 160.075272 3.959 162.091339 60.030998 163.099014 20.518999 164.107025 59.518002 173.516617 4.907 173.519867 6.364 176.106812 5.943 202.044922 30.448 203.05275 8.181 203.071503 3.819 219.080948 6.641 220.089233 3.969 233.096466 6.757 239.089264 4.862 253.068359 99.032997 254.075684 4.816 267.08374 20.441 269.098755 4.672 271.078888 11.576 272.110718 31.349001 273.05899 9.067 273.117157 5.042 285.094879 17.406 295.079041 6.443 313.089691 69.540001 419.06488 25.659 437.07605 12.364 476.123505 4.806 END IONS BEGIN IONS TITLE=CCMSLIB00010137861 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137861 SCANS=8137 58.065075 30.046 110.018295 4.886 111.026154 4.001 111.044258 3.688 137.041626 3.996 162.091217 49.693001 163.098679 8.736 164.106903 55.439999 173.526505 6.361 173.531296 3.576 176.107254 4.417 202.045166 6.639 253.0681 29.818001 267.083771 11.233 271.078461 4.095 272.110199 32.083 285.094849 4.901 295.078918 4.723 313.089111 100.0 419.064331 10.411 437.075958 3.744 476.120728 23.091999 476.188354 5.299 END IONS BEGIN IONS TITLE=CCMSLIB00010137863 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137863 SCANS=8139 110.018356 32.404999 162.09079 34.48 164.10672 37.192001 173.519867 46.554001 253.068451 100.0 272.111145 30.429001 313.089813 45.313999 END IONS BEGIN IONS TITLE=CCMSLIB00010137864 PEPMASS=476.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2922470 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1 INCHIAUX=VJVDLRVFJTVWEO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137864 SCANS=8140 162.0914 30.871 164.107498 36.700001 173.531296 21.773001 253.068939 31.209999 313.089874 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137865 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137865 SCANS=8141 40.018257 0.101 40.512501 0.095 40.514404 0.197 41.038662 0.256 42.033924 0.097 43.017952 6.993 45.987202 0.057 46.995026 0.19 50.015205 0.056 51.022995 0.165 51.939983 0.065 52.018238 0.19 53.002251 0.123 54.010075 0.176 54.033863 0.058 55.017906 0.144 55.054291 0.097 56.04953 0.294 61.010593 0.263 62.015087 0.072 62.018402 0.458 63.022961 0.328 63.026249 0.092 63.997658 0.047 64.014252 0.061 64.018188 0.216 65.025993 0.07 65.034286 0.064 65.038574 63.419998 65.040817 0.635 65.043289 0.08 66.033836 0.531 68.049477 0.311 74.015106 0.103 75.022934 0.046 79.017952 0.06 79.021103 0.113 83.049164 0.097 90.033859 0.129 91.041641 0.068 92.045601 0.125 92.049484 42.015999 92.052185 0.574 92.05529 0.131 92.059662 0.138 93.033531 0.228 96.04435 0.055 108.044479 0.095 110.060081 7.67 110.064087 0.066 111.044083 3.678 111.046562 0.044 119.036995 0.097 120.023666 0.295 120.027824 0.041 120.032066 0.101 120.035469 0.11 120.039291 0.627 120.04438 100.0 120.046509 1.0 120.049042 0.945 120.052773 0.995 120.055382 0.168 120.059929 0.774 120.064209 0.555 120.070488 0.246 121.023254 0.112 121.028412 20.386999 121.030525 0.1 121.033104 0.156 121.036148 0.134 121.039581 2.332 121.047745 0.056 133.076141 0.123 149.713593 0.063 149.716293 0.163 149.71991 0.044 162.014069 0.141 162.023148 0.526 162.029678 0.382 162.047073 0.209 162.055084 74.712997 162.063065 0.158 162.06543 0.103 162.080551 0.439 162.086914 0.563 162.096039 0.195 162.104752 0.114 163.959381 0.251 173.51828 0.081 173.523087 0.1 173.52626 0.043 179.954529 0.09 191.954483 0.291 209.965225 0.348 252.114197 0.179 270.124756 0.341 END IONS BEGIN IONS TITLE=CCMSLIB00010137866 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137866 SCANS=8142 40.512501 0.128 40.51458 0.264 43.018002 0.817 46.994942 0.143 61.010525 0.351 62.018265 0.613 63.026253 0.123 65.038414 2.751 68.049355 0.16 79.02095 0.141 92.049263 12.497 92.055725 0.176 92.059662 0.185 110.05986 2.707 111.043892 0.548 119.037254 0.125 120.023666 0.395 120.044266 86.945 120.052971 1.332 120.059967 1.035 120.06424 0.743 120.070488 0.329 121.028267 10.326 121.036491 0.179 121.03891 0.601 162.014069 0.188 162.023148 0.703 162.029678 0.512 162.055099 100.0 162.080551 0.588 162.086914 0.753 162.096039 0.261 162.104752 0.153 163.959335 0.336 173.51828 0.108 173.523453 0.121 179.954529 0.12 191.954498 0.389 209.965225 0.466 252.114197 0.239 270.124756 0.457 END IONS BEGIN IONS TITLE=CCMSLIB00010137867 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137867 SCANS=8143 120.04438 2.231 162.055054 100.0 173.522583 1.689 191.954453 3.926 209.965225 6.627 270.123993 5.235 END IONS BEGIN IONS TITLE=CCMSLIB00010137868 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137868 SCANS=8144 43.017776 0.94 46.994942 0.165 61.010525 0.404 62.018269 0.705 65.038414 3.164 68.049355 0.184 79.02095 0.162 92.049255 14.373 92.055725 0.202 92.059662 0.212 110.05986 3.114 111.043892 0.63 120.023666 0.454 120.044243 100.0 120.053032 1.532 120.059967 1.191 120.064232 0.855 120.070488 0.379 121.028206 8.817 121.038963 0.692 162.055008 3.167 END IONS BEGIN IONS TITLE=CCMSLIB00010137869 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137869 SCANS=8145 40.512493 0.132 40.514584 0.266 43.018494 0.235 62.018265 0.569 63.026241 0.144 92.049469 0.409 119.03701 0.155 120.044319 36.028 120.052803 0.636 120.064255 0.317 121.028297 12.781 121.036491 0.222 162.014099 0.215 162.023132 0.654 162.029663 0.48 162.055099 100.0 162.080536 0.617 162.086884 0.776 162.095871 0.241 162.104736 0.189 163.959335 0.416 179.954529 0.149 252.114075 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010137870 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137870 SCANS=8146 40.512505 0.128 40.514576 0.264 43.018482 0.188 62.018265 0.205 63.026264 0.123 119.037514 0.121 120.044373 5.928 121.028305 2.914 121.038658 0.136 162.014053 0.188 162.023163 0.703 162.029678 0.512 162.055099 100.0 162.080551 0.588 162.086929 0.753 162.096161 0.261 162.104752 0.149 173.51828 0.108 173.524307 0.121 191.954529 0.389 209.965225 0.351 252.114349 0.201 270.125366 0.457 END IONS BEGIN IONS TITLE=CCMSLIB00010137871 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137871 SCANS=8147 43.017776 0.94 46.994942 0.165 61.010498 0.404 62.018284 0.602 65.038414 3.164 68.049355 0.184 92.049255 14.373 92.055725 0.202 92.059662 0.212 110.059868 3.114 111.043892 0.63 120.023666 0.454 120.044243 100.0 120.053032 1.532 120.059967 1.191 120.064232 0.855 120.070488 0.379 121.028206 8.817 121.038963 0.692 162.055023 3.167 END IONS BEGIN IONS TITLE=CCMSLIB00010137872 PEPMASS=270.124 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=MCE-DRUG NAME=Tacedinaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) INCHIAUX=VAZAPHZUAVEOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137872 SCANS=8148 40.512505 0.128 40.514576 0.264 43.018482 0.188 62.018211 0.138 63.026299 0.123 119.037514 0.121 120.04438 5.928 121.028305 2.914 121.038658 0.136 162.014053 0.188 162.023163 0.703 162.029678 0.512 162.055099 100.0 162.080551 0.588 162.086929 0.753 162.096161 0.261 162.104752 0.149 173.524307 0.121 191.954422 0.389 209.96521 0.243 252.114349 0.201 270.125366 0.457 END IONS BEGIN IONS TITLE=CCMSLIB00010137873 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137873 SCANS=8149 41.038666 0.541 42.033901 1.671 43.054317 0.336 44.049511 44.536999 51.022976 0.54 52.030781 0.234 53.013397 0.223 53.038616 18.566 54.033867 1.06 56.049507 0.681 63.022938 0.42 70.028786 0.252 70.065025 0.676 71.012764 0.241 72.080688 25.705 72.083084 0.29 72.0877 0.335 79.041687 0.165 80.049454 39.599998 80.051674 0.602 81.03347 1.303 90.033897 0.157 91.05423 0.668 98.096489 0.156 100.096634 0.379 100.112038 100.0 100.115067 1.04 100.11808 1.377 100.123489 0.376 100.127419 0.576 106.065132 0.563 107.036583 0.864 107.072937 0.258 108.04435 10.46 109.028419 1.598 119.049133 0.367 126.054947 21.743 126.060349 0.139 134.060089 0.256 135.03154 0.479 136.033203 0.441 136.039307 71.477997 136.041641 1.192 136.045456 0.512 136.049026 0.377 149.07106 0.36 149.712708 0.223 149.715805 0.483 149.718353 0.422 168.101974 0.155 173.520477 0.314 173.523911 0.329 178.077194 0.122 178.086456 35.053001 179.057953 1.72 180.065674 18.448 222.100052 0.23 222.112793 38.556 222.122971 0.201 222.125549 0.27 222.138046 0.28 295.202057 18.356001 END IONS BEGIN IONS TITLE=CCMSLIB00010137874 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137874 SCANS=8150 44.049377 14.249 53.038387 0.467 70.064842 0.537 72.080566 19.813 72.0877 0.479 80.049225 5.97 100.096634 0.542 100.112022 100.0 100.118164 1.969 100.123489 0.537 100.127419 0.823 108.044197 10.853 126.054787 8.791 136.039261 57.396999 136.049026 0.539 173.520111 0.449 178.086456 50.099998 179.058228 1.185 180.065781 10.865 222.11293 26.212999 222.138046 0.4 295.202057 26.235001 END IONS BEGIN IONS TITLE=CCMSLIB00010137875 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137875 SCANS=8151 44.049362 24.825001 53.038387 0.813 70.064842 0.936 72.080513 34.52 72.0877 0.834 80.049225 10.402 100.111832 63.153999 100.119148 0.843 100.123489 0.935 108.044197 18.908001 126.054787 15.315 136.039215 100.0 136.049026 0.939 173.519257 0.608 178.086441 4.013 179.058228 2.065 180.065781 18.929001 222.113388 1.438 END IONS BEGIN IONS TITLE=CCMSLIB00010137876 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137876 SCANS=8152 44.049541 1.446 72.080742 4.259 100.112038 100.0 100.11792 1.969 100.127419 0.823 136.039429 11.57 173.520782 0.449 178.086472 50.099998 180.065796 5.569 222.112961 26.212999 222.138046 0.4 295.202393 1.932 END IONS BEGIN IONS TITLE=CCMSLIB00010137877 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137877 SCANS=8153 72.080811 1.321 100.096634 0.628 100.112076 100.0 136.03952 1.672 178.086456 45.009998 180.06575 0.655 222.112885 26.173 295.202026 30.375 END IONS BEGIN IONS TITLE=CCMSLIB00010137878 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137878 SCANS=8154 44.049332 24.825001 53.038387 0.813 70.064842 0.936 72.080475 34.52 72.0877 0.834 80.049187 10.402 100.111801 63.153999 100.119148 0.843 100.123489 0.935 108.044167 18.908001 126.054764 15.315 136.039185 100.0 136.049026 0.939 178.086472 4.013 179.058105 2.065 180.065781 18.929001 222.113403 1.438 END IONS BEGIN IONS TITLE=CCMSLIB00010137879 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137879 SCANS=8155 44.049541 1.446 72.080719 4.259 100.11203 100.0 100.11792 1.969 100.127419 0.823 136.039429 11.57 173.520782 0.449 178.086472 50.099998 180.065811 5.569 222.112991 26.212999 295.202454 1.932 END IONS BEGIN IONS TITLE=CCMSLIB00010137880 PEPMASS=295.202 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=MCE-DRUG NAME=proparacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137880 SCANS=8156 72.08078 1.321 100.096634 0.628 100.112068 100.0 136.039459 1.672 178.086441 45.009998 180.06575 0.655 222.112869 26.173 295.201996 30.375 END IONS BEGIN IONS TITLE=CCMSLIB00010137881 PEPMASS=414.049 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=MCE-DRUG NAME=918505-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1 INCHI=InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) INCHIAUX=YZDJQTHVDDOVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137881 SCANS=8157 44.750313 0.215 46.968361 0.374 48.984016 0.621 51.004108 0.178 51.022938 0.192 52.030777 0.492 57.013523 0.244 61.007301 0.46 62.015106 3.85 63.02293 1.59 64.018211 0.316 65.026016 0.634 70.021332 0.33 72.983948 5.804 73.979179 0.517 75.004059 0.382 80.025665 0.266 81.013466 1.279 82.021317 2.412 88.018173 1.886 89.025993 1.328 96.983971 7.709 97.03231 0.234 97.979225 0.304 98.016281 1.053 98.999596 0.31 100.011932 0.994 101.01973 2.613 102.027557 2.702 106.028755 1.138 107.016647 0.296 107.036583 0.484 108.024544 0.191 109.032242 1.708 114.010551 0.598 115.029099 0.632 116.036919 19.881001 122.040054 0.237 123.989548 0.226 123.994865 39.306 124.00016 0.319 126.015236 0.211 126.034874 0.729 127.022842 10.286 128.006851 1.385 128.030655 0.395 129.038452 18.457001 129.040573 0.266 133.039734 0.275 137.998001 0.192 141.021362 0.205 142.005478 0.752 143.024078 0.514 143.029175 0.22 144.031769 0.279 145.033417 0.706 146.041199 0.255 149.704727 0.27 149.712677 0.485 149.713715 0.319 149.715973 0.966 149.717926 0.55 149.724167 0.389 149.73053 0.272 150.033783 0.511 150.998642 0.206 151.005768 34.504002 151.009476 0.177 151.012955 0.26 152.013626 3.174 155.0177 3.676 156.025574 2.904 161.034622 1.988 168.044556 0.638 169.016479 0.347 170.040192 1.834 171.035583 0.244 173.52182 0.356 173.524246 0.576 173.52626 0.519 177.0448 0.403 177.992767 0.176 178.963974 0.408 178.988846 0.19 178.992798 0.67 179.000778 100.0 179.010086 0.667 179.012543 0.288 180.024887 0.165 185.027298 0.164 188.050766 1.227 195.05545 0.59 196.043259 0.291 197.051102 5.156 198.035049 0.502 198.04628 0.236 204.055893 0.79 212.013763 0.542 217.057755 0.39 223.054474 0.205 224.062073 5.841 225.046188 0.825 231.012131 0.377 232.019638 0.162 238.017212 0.241 239.024658 0.36 251.018539 0.246 252.056946 11.655 258.023163 0.957 259.03067 0.675 260.014832 2.374 262.034302 1.151 279.037811 0.176 280.021301 0.759 286.017914 1.104 287.02597 4.747 288.033569 0.333 291.013458 0.354 306.024628 0.435 307.032257 20.415001 308.03949 0.181 414.04837 11.22 END IONS BEGIN IONS TITLE=CCMSLIB00010137882 PEPMASS=414.049 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=MCE-DRUG NAME=918505-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1 INCHI=InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) INCHIAUX=YZDJQTHVDDOVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137882 SCANS=8158 126.034752 0.729 127.022812 2.45 129.038452 10.978 145.033417 0.992 152.013458 0.451 155.017654 5.17 156.025558 4.084 173.525986 0.731 178.963974 0.574 179.000717 100.0 224.061905 2.246 252.056885 8.156 258.023224 0.957 259.030457 0.949 260.014648 1.618 262.034302 1.618 280.021118 1.067 286.017731 1.267 287.025909 3.924 288.033203 0.468 291.013397 0.498 306.02475 0.494 307.032257 28.714001 414.04837 15.781 END IONS BEGIN IONS TITLE=CCMSLIB00010137883 PEPMASS=414.049 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=MCE-DRUG NAME=918505-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1 INCHI=InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) INCHIAUX=YZDJQTHVDDOVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137883 SCANS=8159 126.034752 0.729 127.022812 2.45 129.038376 10.978 145.033417 0.992 152.013458 0.451 155.017593 5.17 156.025452 4.084 173.525986 0.731 178.963974 0.574 179.000641 100.0 224.061905 2.246 252.056778 8.156 258.023224 0.957 259.030548 0.949 260.014648 1.618 280.021118 1.067 287.025635 3.35 288.033203 0.468 291.014679 0.486 307.032135 3.342 END IONS BEGIN IONS TITLE=CCMSLIB00010137884 PEPMASS=414.049 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=MCE-DRUG NAME=918505-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1 INCHI=InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) INCHIAUX=YZDJQTHVDDOVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137884 SCANS=8160 262.034088 10.255 307.032043 49.099998 414.04837 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137885 PEPMASS=414.049 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=MCE-DRUG NAME=918505-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1 INCHI=InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) INCHIAUX=YZDJQTHVDDOVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137885 SCANS=8161 129.038528 17.702 155.017822 4.138 156.025711 4.983 179.000854 100.0 252.057037 11.302 259.030304 1.077 262.034668 1.945 286.017731 2.351 287.026123 7.279 291.012146 0.923 306.02475 0.916 307.032318 53.265999 END IONS BEGIN IONS TITLE=CCMSLIB00010137886 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137886 SCANS=8162 41.026073 2.59 41.038658 1.65 42.033909 16.879 43.017914 0.919 43.041718 0.268 43.054291 0.25 44.049549 7.326 45.033546 0.223 48.271626 0.185 50.015156 8.345 51.022984 14.96 52.030804 0.286 53.002235 0.914 53.038628 2.622 54.033852 0.361 54.046448 3.486 55.017879 1.222 55.041683 0.459 56.049507 47.627998 56.051594 0.217 57.057327 0.269 58.065159 1.345 62.015129 0.579 63.022942 11.299 64.030762 14.466 65.038574 44.248001 65.040581 0.462 66.010017 1.548 66.046394 5.681 67.054253 0.205 68.049477 0.392 68.997108 0.791 69.044662 0.27 70.065109 35.013 70.067345 0.389 71.060349 0.74 72.08075 1.288 74.015099 0.373 75.022926 5.439 76.030731 64.238998 76.033249 0.57 77.038574 25.968 77.041145 0.28 78.046402 7.453 79.017853 0.742 79.05423 16.371 81.033501 1.538 82.065102 0.257 83.060356 1.647 84.068184 4.604 89.038574 11.713 90.046417 3.557 91.017876 0.364 91.05423 86.398003 91.056839 1.063 92.025673 26.697001 92.028542 0.341 92.036888 0.869 92.062073 0.45 93.033539 0.408 93.069931 0.601 94.041328 1.433 95.012871 0.301 95.049149 23.787001 99.09166 69.374001 99.094604 0.798 101.038582 4.018 102.046432 21.271999 103.017838 3.532 103.054237 8.298 104.025665 24.896999 104.027832 0.257 104.062073 1.859 105.033516 7.049 105.044739 4.064 105.069908 0.897 106.041351 1.553 107.049164 18.191999 108.056984 0.185 111.044106 0.622 114.046463 0.384 115.054253 0.738 116.06208 0.482 117.033539 4.344 118.041344 4.84 119.01281 4.13 119.049171 42.931 119.051262 0.414 120.020615 12.246 120.057007 0.848 121.028397 0.381 121.064819 2.382 122.036156 0.236 122.07267 0.851 125.059731 1.735 127.08654 0.162 129.033493 0.732 129.044693 1.484 130.041397 6.291 131.012833 0.884 131.049225 6.717 132.020615 33.922001 132.026443 0.261 132.057022 6.666 133.028473 9.454 133.064835 3.053 134.036316 3.076 134.072678 0.499 135.044083 44.488998 135.046371 0.242 135.050156 0.315 135.055313 0.259 138.031189 0.243 142.041428 0.194 144.0569 0.356 145.028473 1.224 145.039673 0.441 145.064758 0.282 146.036285 4.298 147.037064 0.564 147.044083 100.0 147.047226 0.274 147.050919 0.713 148.015564 0.814 148.051926 3.601 149.023468 0.495 149.059799 4.579 149.709732 0.153 149.713318 0.604 149.716309 0.794 149.718216 0.277 149.72049 0.177 150.031189 0.193 150.067612 1.895 151.039093 0.598 157.039673 3.359 158.036392 0.529 159.007751 3.059 159.044189 0.821 160.051987 5.316 161.023422 1.763 161.059799 4.111 162.031372 0.929 162.067642 14.406 163.030975 0.324 163.039078 49.299999 163.047043 0.339 163.075485 2.305 165.091248 0.217 173.023453 0.305 173.517593 0.456 173.521988 0.612 173.524902 0.641 174.031357 2.689 175.039154 19.660999 176.010696 0.563 176.047028 3.201 177.05481 3.498 178.062622 17.287001 187.039124 0.21 188.046906 1.074 189.054749 3.049 190.052521 0.203 190.062576 34.761002 190.067749 0.186 191.034073 7.283 191.070389 2.328 192.041748 0.227 193.075714 0.568 193.086044 88.322998 193.094193 0.371 193.096436 0.569 193.099457 0.191 196.144501 0.648 198.149445 0.169 198.160217 30.955999 198.171082 0.223 205.049728 0.574 206.057663 9.895 221.068634 0.186 221.081131 80.204002 221.091187 0.512 221.093674 0.457 319.16626 0.416 418.235138 2.123 END IONS BEGIN IONS TITLE=CCMSLIB00010137887 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137887 SCANS=8163 99.091675 5.682 130.04155 1.906 132.0569 0.936 135.044449 1.483 147.044205 5.507 148.052048 1.229 149.059998 1.093 150.067688 0.935 160.051971 1.27 161.059784 2.262 162.067657 10.14 163.039124 6.599 163.075607 1.428 173.517593 1.13 173.521133 1.516 175.039169 4.723 176.047119 2.661 177.054688 1.933 178.062744 9.156 189.054611 2.229 190.062698 28.719 191.034241 6.9 191.070297 2.202 193.086121 17.176001 196.144501 1.605 198.16037 17.325001 206.057785 8.028 221.081207 100.0 319.16626 1.03 418.235138 5.256 END IONS BEGIN IONS TITLE=CCMSLIB00010137888 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137888 SCANS=8164 99.091675 19.785999 130.04155 6.638 132.0569 3.259 135.044449 5.164 147.044205 19.176001 148.052048 4.28 149.059998 3.807 150.067688 3.255 160.051971 4.421 161.059784 7.875 162.067657 35.306999 163.039124 22.979 163.075607 4.973 173.520508 4.602 175.039169 16.445 176.047119 9.264 177.054688 6.729 178.062744 31.879999 189.054611 7.763 190.062698 100.0 191.034241 24.025 191.070297 7.668 193.086151 59.806999 206.057785 27.952999 221.081207 57.265999 END IONS BEGIN IONS TITLE=CCMSLIB00010137889 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137889 SCANS=8165 99.091682 1.03 173.517593 1.13 173.521164 1.478 190.062698 2.912 193.085999 2.55 198.16037 11.908 221.081207 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137890 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137890 SCANS=8166 173.521652 1.843 196.144501 1.952 198.160385 21.065001 221.081207 100.0 319.16626 1.252 418.235138 6.391 END IONS BEGIN IONS TITLE=CCMSLIB00010137891 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137891 SCANS=8167 99.091461 22.385 147.0439 21.690001 162.067352 34.939999 163.038803 23.93 173.521286 18.121 175.03894 20.819 178.062592 36.007 190.062408 100.0 191.034027 26.025999 193.086014 63.459 206.057449 33.004002 221.080887 65.498001 END IONS BEGIN IONS TITLE=CCMSLIB00010137892 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137892 SCANS=8168 173.521164 4.865 198.16037 12.63 221.081238 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137893 PEPMASS=418.234 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=MCE-DRUG NAME=Cinepazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ INCHIAUX=RCUDFXMNPQNBDU-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137893 SCANS=8169 196.144226 1.53 198.160172 21.065001 221.081039 100.0 319.16626 1.252 418.235443 6.391 END IONS BEGIN IONS TITLE=CCMSLIB00010137894 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137894 SCANS=8170 40.771763 0.254 41.038658 0.13 42.033894 0.053 43.017906 0.152 44.049534 0.361 51.022999 0.042 52.018242 0.078 54.010052 0.085 55.017902 0.058 55.054295 0.056 56.049515 0.287 63.022964 0.125 64.018173 0.062 65.038567 42.344002 65.040771 0.252 66.033821 0.3 68.049469 0.383 72.080688 0.267 74.096275 0.103 78.033867 0.057 79.017868 0.052 83.049171 0.103 90.033836 0.084 91.041641 0.051 92.049446 33.696999 92.052223 0.411 92.054779 0.07 100.111977 1.084 108.044411 0.077 110.060043 8.574 110.062271 0.052 119.036598 0.069 120.035004 0.046 120.038643 0.349 120.04435 81.334999 120.047333 0.857 120.052261 0.67 120.055153 0.171 120.059814 0.387 120.064346 0.327 120.070129 0.111 133.07605 0.184 149.714493 0.114 149.717926 0.095 153.949371 0.085 163.054291 0.277 163.061005 0.18 163.064774 0.087 163.071716 0.096 163.076157 0.32 163.078461 0.507 163.086609 100.0 163.094574 0.799 163.096924 0.163 163.099289 0.138 163.102875 0.109 163.105881 0.046 163.111435 0.266 163.118973 0.276 173.520966 0.082 173.524307 0.095 236.155472 0.185 236.176407 10.409 END IONS BEGIN IONS TITLE=CCMSLIB00010137895 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137895 SCANS=8171 44.049526 0.195 65.038399 1.843 72.080627 0.445 74.096275 0.238 92.049225 10.992 100.1119 1.264 110.059875 1.648 120.044273 84.249001 120.052818 1.545 120.060051 0.894 120.064415 0.754 120.070129 0.255 153.949371 0.196 163.054291 0.64 163.061005 0.415 163.086685 100.0 163.111649 0.613 163.118973 0.636 173.520966 0.189 236.155472 0.428 236.176407 24.02 END IONS BEGIN IONS TITLE=CCMSLIB00010137896 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137896 SCANS=8172 44.049526 0.232 65.038399 2.188 72.080627 0.529 92.049225 13.048 100.111855 1.171 110.059875 1.956 120.044258 100.0 120.052826 1.834 120.060051 1.061 120.064415 0.895 120.070129 0.303 163.0867 22.441999 END IONS BEGIN IONS TITLE=CCMSLIB00010137897 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137897 SCANS=8173 74.096222 0.238 100.111862 1.264 120.044296 18.618 120.052773 0.311 163.054184 0.64 163.061005 0.415 163.0867 100.0 163.11174 0.613 163.11879 0.551 236.176804 2.041 END IONS BEGIN IONS TITLE=CCMSLIB00010137898 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137898 SCANS=8174 74.096352 0.219 100.112015 0.861 120.044403 6.951 153.949371 0.227 163.054459 0.488 163.086655 100.0 163.111511 0.522 163.119141 0.736 173.520966 0.219 236.155472 0.494 236.176361 27.778 END IONS BEGIN IONS TITLE=CCMSLIB00010137899 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137899 SCANS=8175 44.049526 0.232 65.038414 2.188 72.080627 0.529 92.04924 13.048 100.111855 1.171 110.059868 1.956 120.044273 100.0 120.052818 1.834 120.060051 1.061 120.064415 0.895 120.070129 0.303 163.086716 22.441999 END IONS BEGIN IONS TITLE=CCMSLIB00010137900 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137900 SCANS=8176 74.096222 0.238 100.111862 1.264 120.044312 18.618 120.052773 0.311 163.054184 0.64 163.061005 0.415 163.086716 100.0 163.11174 0.613 163.11879 0.551 236.176651 2.041 END IONS BEGIN IONS TITLE=CCMSLIB00010137901 PEPMASS=236.176 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=MCE-DRUG NAME=PROCAINAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=REQCZEXYDRLIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137901 SCANS=8177 74.096352 0.219 100.111984 0.861 120.044395 6.951 163.054459 0.488 163.086639 100.0 163.111511 0.522 163.119141 0.736 173.520966 0.219 236.155472 0.494 236.176392 27.778 END IONS BEGIN IONS TITLE=CCMSLIB00010137902 PEPMASS=390.157 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=MCE-DRUG NAME=Gemifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ INCHIAUX=ZRCVYEYHRGVLOC-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137902 SCANS=8178 41.038563 3.379 42.033749 1.99 43.349556 2.105 43.35183 1.46 44.049232 6.421 54.033581 2.05 56.03693 1.035 56.049152 66.014 56.053913 2.231 67.041412 1.293 68.049294 9.712 78.033813 0.762 81.044319 1.616 82.052017 3.739 82.064758 1.396 83.060188 87.764999 83.065376 1.36 95.06028 46.389999 108.080368 2.222 121.019638 0.857 123.035233 1.154 125.050858 0.661 131.060349 0.732 135.035217 1.063 135.091263 2.624 136.043152 2.563 136.055695 0.609 139.030182 3.044 143.060333 1.005 149.038345 2.199 149.050781 1.706 149.701324 1.213 149.705185 1.556 149.708984 2.128 149.711365 1.189 149.713226 2.735 149.716141 3.971 149.718826 1.191 149.720215 2.182 149.724823 2.118 149.728745 1.596 149.732468 0.819 149.736115 0.671 150.046265 1.281 151.029846 2.293 151.053955 1.266 151.06662 1.214 155.06012 1.523 156.067947 0.679 163.066284 6.114 164.037766 5.806 170.071869 0.675 173.050613 1.554 173.519836 1.446 173.5224 1.839 173.524902 2.032 173.52803 2.205 174.046249 1.013 174.058548 2.847 175.066452 13.97 176.060852 1.394 176.07457 3.928 177.033386 2.231 178.077438 5.396 179.025375 0.923 179.048416 1.601 180.056778 2.272 182.071182 1.37 184.087326 2.613 188.061615 3.0 189.045792 3.952 189.069427 4.366 190.04097 6.282 190.077057 4.216 190.090683 3.835 191.04863 3.425 192.056488 8.679 196.073929 2.217 197.057938 2.358 198.066055 4.404 201.070663 1.979 202.054871 1.636 202.077454 4.239 203.061447 6.875 203.085098 7.203 204.056763 17.497 204.09317 6.45 205.076645 2.006 210.06633 1.113 210.103607 1.283 213.045914 1.367 214.062943 1.283 215.048965 1.301 215.071686 1.347 216.056915 6.278 216.093292 2.853 217.064545 9.384 217.101105 16.943001 218.036118 2.047 218.072693 9.311 219.080078 1.701 220.088089 1.692 223.097595 1.463 224.046692 1.713 224.069626 8.29 225.030426 2.587 225.077209 12.809 228.056793 4.263 229.064941 1.738 229.101013 1.697 230.072601 12.298 231.080154 4.335 231.104706 1.819 232.088379 30.955999 236.046799 4.52 236.105865 2.082 237.077728 2.417 237.11348 3.735 238.061432 1.015 238.097275 8.57 241.040985 0.798 243.068268 3.587 244.076126 16.993 245.095047 5.292 246.067551 2.597 246.104889 1.554 248.046951 0.625 248.058029 2.73 251.092834 11.38 256.071442 0.632 256.077423 1.747 257.08432 1.433 258.059143 0.612 258.067505 21.535999 258.103455 3.525 259.051117 1.204 264.078064 41.759998 265.108551 20.062 266.116669 5.971 268.088196 1.617 269.086517 1.544 270.055084 2.415 270.091888 1.775 271.099304 5.029 276.078308 89.742996 277.085083 1.286 283.100616 1.661 285.115051 26.546 286.122894 4.334 291.101196 3.034 304.109039 1.736 309.098419 1.361 313.134094 21.67 328.12146 3.269 329.104736 33.293999 330.112457 24.636 331.120575 3.464 358.130798 18.596001 359.138977 15.975 361.130615 9.584 372.147736 2.507 390.097534 1.531 390.157654 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137903 PEPMASS=390.157 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=MCE-DRUG NAME=Gemifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ INCHIAUX=ZRCVYEYHRGVLOC-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137903 SCANS=8179 41.038399 2.835 42.0336 1.832 43.349556 2.105 43.35183 1.46 44.049232 6.421 54.033451 2.05 56.049152 66.014 56.053913 2.231 67.041306 1.293 68.049011 5.018 81.044319 1.616 82.052017 3.739 82.064758 1.396 83.060188 87.764999 83.065376 1.36 95.060249 46.389999 108.080368 2.222 135.091263 2.624 149.050781 1.706 151.029709 2.293 155.059921 1.523 163.066269 6.114 164.037704 5.806 173.050491 1.554 173.519836 1.446 173.528473 2.205 174.058548 2.847 175.066437 13.97 176.060852 1.394 176.07457 3.928 178.077133 2.653 179.048126 1.601 180.056778 2.272 182.071152 1.37 184.087326 2.613 188.061584 3.0 189.045746 3.952 189.069397 4.366 190.040955 6.282 190.076614 4.216 190.090683 3.835 191.048492 3.425 192.056473 8.679 196.073929 2.217 197.057938 2.358 198.066055 4.404 201.070663 1.979 202.054871 1.636 202.077499 4.239 203.061447 6.875 203.085098 7.203 204.056747 17.497 204.09314 6.45 205.076645 2.006 210.103607 1.283 214.062943 1.283 215.071686 1.347 216.056915 6.278 216.093292 2.853 217.064529 9.384 217.101105 16.943001 218.036118 2.047 218.072723 9.311 219.080078 1.701 220.087738 1.692 223.097595 1.463 224.046249 1.479 224.069641 8.29 225.029846 1.549 225.077194 12.809 228.056793 4.263 229.064941 1.738 229.101013 1.697 230.072632 12.298 231.080154 4.335 231.104706 1.819 232.088394 30.955999 236.046936 2.619 236.105865 2.082 237.077728 2.417 237.11348 3.735 238.097275 8.57 243.068268 3.587 244.076126 16.993 245.095047 5.292 246.067688 1.353 246.104889 1.554 248.058029 2.73 251.092834 11.38 256.077423 1.747 257.08432 1.433 258.067993 3.463 258.103455 3.525 264.078156 41.759998 265.108582 20.062 266.11673 5.971 268.088196 1.617 269.086517 1.544 270.055084 2.415 270.091888 1.775 271.099304 5.029 276.07843 89.742996 277.085083 1.286 283.100616 1.661 285.115143 26.546 286.123047 4.334 291.101196 3.034 304.109039 1.736 309.098419 1.361 313.134094 21.67 328.12146 3.269 329.104767 33.293999 330.112457 24.636 331.120575 3.464 358.130798 18.596001 359.138977 15.975 361.130615 9.584 372.147736 2.507 390.097534 1.531 390.157654 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137904 PEPMASS=390.157 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=MCE-DRUG NAME=Gemifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ INCHIAUX=ZRCVYEYHRGVLOC-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137904 SCANS=8180 41.038399 4.295 42.0336 2.775 44.049232 9.727 54.033451 3.105 56.049145 100.0 56.053913 3.38 67.041306 1.958 68.049011 7.602 81.044319 2.449 82.052017 5.664 82.064758 2.114 83.059891 70.880997 95.059883 24.509001 108.080368 3.367 135.091263 3.975 149.050781 2.585 151.029709 3.473 155.059921 2.307 163.066269 9.261 164.037704 8.795 173.050491 2.354 173.519836 2.19 174.058548 4.313 175.066437 21.162001 176.060852 2.112 176.07457 5.951 178.077133 4.018 179.048126 2.425 180.056778 3.442 182.071152 2.075 184.087326 3.958 188.061584 4.545 189.045746 5.987 189.069397 6.613 190.040955 9.516 190.076614 6.387 190.090683 5.81 191.048492 5.189 192.056473 13.148 196.073929 3.359 197.057938 3.572 198.066055 6.672 201.070663 2.998 202.054871 2.478 202.077499 6.421 203.061447 10.415 203.085098 10.912 204.056747 26.504999 204.09314 9.77 205.076645 3.039 210.103607 1.943 214.062943 1.944 215.071686 2.04 216.056915 9.51 216.093292 4.322 217.064529 14.216 217.101105 25.666 218.036118 3.1 218.072723 14.105 219.080078 2.577 220.087738 2.562 223.097595 2.216 224.046249 2.24 224.069641 12.557 225.029846 2.346 225.077194 19.403999 228.056793 6.458 229.064941 2.632 229.101013 2.57 230.072632 18.629 231.080154 6.566 231.104706 2.756 232.088318 46.893002 236.046936 3.967 236.105865 3.153 237.077728 3.661 237.11348 5.658 238.097275 12.981 243.068268 5.433 244.076126 25.740999 245.095047 8.016 246.067688 2.049 246.104889 2.354 248.058029 4.135 251.092834 17.239 256.077423 2.646 257.08432 2.171 258.067627 5.245 258.103455 5.339 265.108582 30.391001 266.11673 9.046 268.088196 2.45 269.086517 2.338 270.055084 3.659 270.091888 2.688 271.099304 7.618 276.078339 27.058001 277.085083 1.949 283.100616 2.516 285.115051 13.816 286.123138 6.565 304.109039 2.63 309.098419 2.061 313.134064 32.827 328.12146 4.952 329.105072 3.61 END IONS BEGIN IONS TITLE=CCMSLIB00010137905 PEPMASS=390.157 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=MCE-DRUG NAME=Gemifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ INCHIAUX=ZRCVYEYHRGVLOC-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137905 SCANS=8181 43.349556 2.105 43.35183 1.46 83.060272 71.655998 95.060295 43.784 232.087967 1.714 258.06842 1.891 264.078156 41.759998 276.07843 89.742996 285.115143 13.803 291.101379 2.008 329.104797 33.293999 330.11261 19.952 331.120453 3.464 358.130859 18.596001 359.138977 15.975 361.130554 9.584 372.148376 1.623 390.097534 1.531 390.157654 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137906 PEPMASS=390.157 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=MCE-DRUG NAME=Gemifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ INCHIAUX=ZRCVYEYHRGVLOC-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137906 SCANS=8182 56.049454 2.169 83.060272 100.0 83.065376 1.55 95.060326 52.856998 173.528473 2.512 232.088943 6.358 258.068207 2.799 264.078156 28.923 276.07843 88.558998 285.115173 30.246 286.122955 3.66 291.101074 3.457 313.13446 2.764 329.104736 33.502998 330.112335 28.07 331.120789 2.66 358.130615 8.333 359.138977 10.205 361.130676 7.022 372.147308 2.857 390.157623 77.474998 END IONS BEGIN IONS TITLE=CCMSLIB00010137907 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137907 SCANS=8183 50.015156 2.664 76.030724 4.371 104.025696 3.014 104.049316 6.903 105.056923 6.644 115.054214 11.209 117.057053 33.416 118.064865 8.795 132.020828 6.976 141.069855 7.677 149.704147 3.913 149.708344 2.542 149.710587 5.461 149.712692 5.496 149.715546 28.046 149.718094 16.377001 149.722809 3.978 149.730026 3.983 152.061905 7.848 153.069748 3.273 160.015564 6.725 168.081085 7.444 169.064941 16.687 170.072952 13.679 173.521118 12.755 173.523743 13.627 173.526321 11.265 173.528503 11.983 180.056931 13.465 181.065048 9.438 184.052109 63.987 196.075714 11.268 197.059937 80.850998 197.083206 7.829 198.067795 100.0 208.052261 11.225 209.059753 2.859 210.067764 6.845 211.039261 19.326 212.047348 8.562 216.951462 11.171 219.93869 14.093 224.071152 52.849998 225.054871 11.767 225.078918 44.514 226.062546 8.623 232.946533 14.733 234.925552 8.759 237.054886 4.472 253.049759 5.025 254.057922 33.131001 259.957306 27.431999 286.921173 7.012 324.973511 8.509 478.887451 10.56 605.794434 10.47 END IONS BEGIN IONS TITLE=CCMSLIB00010137908 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137908 SCANS=8184 104.049316 6.903 105.056923 6.644 117.057053 33.416 118.064865 8.795 132.021118 6.962 141.06987 7.677 152.061813 7.848 160.015549 6.725 168.081146 7.444 169.064957 16.687 170.072952 13.679 173.521042 12.755 173.525909 7.772 173.529022 11.983 180.056931 13.465 181.065048 9.438 184.052109 63.987 196.075623 11.268 197.060074 80.850998 197.083206 7.829 198.067795 100.0 208.052353 11.225 210.067764 6.845 211.039261 19.326 212.047348 8.562 216.951462 11.171 219.93869 14.093 224.071198 52.849998 225.054825 10.229 225.079056 44.514 226.061996 7.998 232.946533 14.733 234.925552 8.759 254.057999 33.131001 259.957306 27.431999 286.921173 7.012 324.973511 8.509 478.887451 10.56 605.794434 10.47 END IONS BEGIN IONS TITLE=CCMSLIB00010137909 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137909 SCANS=8185 104.049316 6.903 105.056923 6.644 117.057053 33.416 118.064865 8.795 132.021118 6.962 141.06987 7.677 152.061813 7.848 160.015549 6.725 168.081146 7.444 169.064957 16.687 170.072952 13.679 173.525909 7.772 180.056931 13.465 181.065048 9.438 184.052109 63.987 196.075623 11.268 197.060074 80.850998 197.083206 7.829 198.06781 100.0 208.052353 11.225 210.06749 6.845 211.039261 19.326 212.047348 8.562 216.951462 11.171 219.93869 14.093 224.071198 52.849998 225.054825 10.229 225.079041 44.514 226.061996 7.998 232.946533 14.733 234.925552 8.759 259.957306 27.431999 324.973511 8.509 END IONS BEGIN IONS TITLE=CCMSLIB00010137910 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137910 SCANS=8186 173.5215 38.5 173.529022 36.168999 198.067688 20.007 210.0681 17.481001 225.079071 73.167 254.057999 100.0 286.921173 21.163 478.887451 31.872999 605.794434 31.601 END IONS BEGIN IONS TITLE=CCMSLIB00010137911 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137911 SCANS=8187 104.049316 6.903 105.056923 6.644 117.057053 33.416 118.064865 8.795 132.021118 6.962 141.06987 7.677 152.061813 7.848 160.015549 6.725 168.081146 7.444 169.064957 16.687 170.072952 13.679 173.525543 7.772 180.056931 13.465 181.065048 9.438 184.052155 63.987 196.075623 11.268 197.060013 80.850998 197.083206 7.829 198.067825 100.0 208.052353 11.225 210.06749 6.845 211.039261 19.326 212.047348 8.562 216.951462 11.171 219.93869 14.093 224.071198 52.849998 225.054825 10.229 225.079041 44.514 226.061996 7.998 232.946533 14.733 234.925552 8.759 259.957306 27.431999 324.973511 8.509 END IONS BEGIN IONS TITLE=CCMSLIB00010137912 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=liothyronine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137912 SCANS=8188 173.529022 36.168999 198.067688 20.007 210.0681 17.481001 225.079071 73.167 254.057999 100.0 286.921173 21.163 478.887451 31.872999 605.794434 31.601 END IONS BEGIN IONS TITLE=CCMSLIB00010137913 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137913 SCANS=8189 41.0387 0.413 44.049511 1.409 50.015213 0.795 51.023037 2.18 52.030895 0.255 53.038692 0.692 55.054207 0.967 61.010815 0.521 62.015141 0.322 63.023006 2.061 65.038651 9.006 70.065208 0.526 74.015167 2.032 75.022995 1.348 76.030815 1.893 77.038666 4.196 78.046471 2.517 79.021416 0.969 79.054283 1.786 86.015175 0.454 87.023003 1.703 89.038658 2.096 91.054298 22.538 91.056931 0.375 95.049248 4.838 98.015198 2.373 99.023018 1.402 100.030846 0.674 101.038704 0.305 102.046509 4.116 103.054306 1.506 105.044853 0.753 105.069962 9.046 110.015251 0.458 111.023056 1.409 113.038719 0.601 115.054367 19.101999 115.056442 0.251 116.062164 0.845 117.069977 47.831001 117.07209 0.586 117.074921 0.347 119.049347 0.2 121.007347 0.27 122.015205 1.214 123.023048 0.74 124.030891 0.453 125.038704 1.072 126.046532 4.645 127.054382 4.576 128.062195 15.942 129.070023 6.788 134.015228 0.47 135.023117 1.125 137.038757 0.641 137.954483 0.766 139.054398 1.71 141.069992 1.191 145.065002 8.503 146.015274 0.288 149.709015 0.407 149.711594 0.243 149.715424 0.968 149.718216 0.484 149.719727 0.318 149.724518 0.396 149.732376 0.205 150.0466 1.784 151.05452 0.542 152.062256 7.621 153.06633 0.248 153.070099 19.191999 154.077942 10.23 155.060745 4.332 155.078201 0.619 155.081818 0.281 155.085678 100.0 155.093262 0.59 155.097198 0.487 159.023056 0.272 161.038803 1.961 162.046631 1.726 163.054459 9.424 164.062317 2.716 165.066025 0.246 165.070175 23.729 167.08577 0.931 169.06517 0.337 170.015259 0.314 173.523941 0.503 173.527054 0.494 174.046738 1.146 175.054749 0.41 176.062408 1.593 178.07814 9.719 179.085938 2.369 185.038971 0.387 186.046753 0.457 187.054581 1.508 188.062424 1.157 189.060196 0.385 189.062561 0.234 189.065063 0.201 189.070236 46.485001 190.078064 16.179001 191.070465 0.53 191.072647 0.233 191.075562 0.621 191.077713 0.355 191.085831 89.389 191.095901 0.598 192.093704 2.842 198.046661 0.689 199.054642 0.845 200.062393 6.522 201.070267 5.139 202.072449 0.28 202.078049 21.844999 203.08609 6.516 203.969208 0.436 204.09404 3.805 205.065018 0.213 205.101715 6.662 211.054764 0.248 215.086731 0.599 216.094131 0.764 217.101791 2.059 218.109726 3.366 231.117401 1.334 233.119354 0.255 233.132996 39.797001 264.109558 0.46 264.175171 76.817001 END IONS BEGIN IONS TITLE=CCMSLIB00010137914 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137914 SCANS=8190 44.049511 1.835 55.054207 1.259 61.010815 0.678 65.038811 0.682 70.065208 0.685 79.021416 1.261 79.054276 1.992 91.054237 21.858999 95.049187 0.974 103.054314 1.961 105.069901 10.495 115.054344 7.149 117.069923 26.966999 128.062256 2.212 129.069992 7.738 137.954483 0.997 141.069977 1.55 145.065125 1.194 153.070129 6.323 154.078018 3.265 155.062225 0.609 155.085648 52.633999 155.097198 0.634 165.070312 2.968 167.08577 1.212 173.527344 0.643 178.078156 12.652 179.085938 3.084 189.070557 2.046 190.078156 6.275 191.070465 0.69 191.085892 65.910004 192.093765 3.7 202.078369 1.759 203.086136 8.483 203.969208 0.567 204.09404 4.954 205.10173 8.673 215.086731 0.78 216.094131 0.994 217.101791 2.681 218.109756 4.382 231.117401 1.737 233.133072 23.313 264.109558 0.598 264.175171 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137915 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137915 SCANS=8191 44.049549 2.784 55.05426 1.91 61.010815 1.028 65.038811 1.035 70.065315 1.039 79.021416 1.914 79.054283 3.023 91.054268 33.164001 95.049187 1.478 103.054314 2.975 105.069969 11.006 115.054337 10.847 117.07 32.221001 128.062256 3.356 129.070068 11.74 141.069962 2.352 145.065125 1.811 153.070129 9.594 154.078018 4.954 155.062225 0.924 155.085739 36.055 165.070312 4.504 167.085678 1.474 173.526443 0.976 178.078217 19.195999 179.086105 4.106 189.070557 3.104 190.078156 9.521 191.070465 1.046 191.085968 100.0 192.093781 5.614 202.078369 2.67 203.08609 12.87 204.094025 7.516 205.101959 10.337 215.086731 1.183 216.094131 1.509 217.101791 4.067 218.109818 5.471 231.117462 1.145 END IONS BEGIN IONS TITLE=CCMSLIB00010137916 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137916 SCANS=8192 44.049458 2.268 55.054127 1.663 70.065086 1.185 79.054253 1.074 91.054131 20.517 105.069801 19.938999 115.054443 1.058 117.069824 51.235001 129.069855 10.172 137.954483 1.894 141.070007 1.745 155.085541 100.0 155.097198 1.205 167.085846 2.303 178.077972 10.241 179.085831 5.86 191.085754 80.709999 192.093735 2.27 203.086792 1.148 204.094086 2.526 205.101562 16.478001 218.10965 8.326 231.117386 3.3 233.133041 43.362999 264.17514 51.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010137917 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137917 SCANS=8193 91.054344 3.305 105.070038 4.416 117.07003 11.601 129.070145 1.423 155.085754 22.051001 173.528397 0.555 178.078171 1.344 179.085831 1.45 191.085968 16.804001 203.969208 0.567 205.101624 2.013 218.110001 0.809 231.117371 0.809 233.133118 23.313 264.109558 0.598 264.175171 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137918 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137918 SCANS=8194 44.049419 3.414 55.054081 1.765 79.05407 2.295 91.054092 34.433998 95.049049 1.825 103.054161 2.755 105.069809 13.271 115.054131 11.689 117.069824 30.583 128.06218 3.171 129.069901 11.995 141.069839 2.787 145.064987 1.689 153.069946 11.281 154.077789 4.851 155.085587 37.058998 165.07016 4.663 167.085678 1.324 173.526443 1.327 178.078079 17.892 179.085709 3.848 189.070404 4.222 190.077957 10.92 191.085831 100.0 192.093536 5.383 202.078156 1.81 203.085953 14.661 204.093948 7.301 205.101898 8.885 215.086609 1.338 216.094208 1.785 217.101639 4.733 218.10968 5.588 231.116943 1.135 END IONS BEGIN IONS TITLE=CCMSLIB00010137919 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137919 SCANS=8195 44.049568 1.73 55.054306 1.594 70.065109 1.413 79.054337 1.281 91.05426 18.851999 105.069946 18.93 115.054443 1.261 117.069984 51.060001 129.069977 9.565 141.069992 1.849 155.085648 100.0 167.085983 1.904 178.078064 9.631 179.085922 5.928 191.085785 83.694 192.093781 1.76 204.094223 2.884 205.101608 15.316 218.109695 7.958 231.117447 3.311 233.13298 41.448002 264.175049 45.507999 END IONS BEGIN IONS TITLE=CCMSLIB00010137920 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=MCE-DRUG NAME=protriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137920 SCANS=8196 91.054367 3.317 105.070061 5.081 117.070038 12.721 129.070206 1.578 155.0858 21.327 178.07814 1.586 179.086121 1.138 191.085983 17.219 205.10173 2.375 218.110321 0.857 233.133148 24.195 264.175201 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137921 PEPMASS=428.197 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=MCE-DRUG NAME=Orelabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1 INCHI=InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31) INCHIAUX=MZPVEMOYADUARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137921 SCANS=8197 45.684406 1.548 45.68663 1.465 47.578545 1.506 55.017616 100.0 55.022263 3.188 56.049294 18.452999 70.064812 3.573 80.049187 2.174 82.064819 6.479 149.713898 4.832 149.715576 5.647 173.518738 2.452 173.521469 1.664 173.524475 2.83 173.527863 2.276 191.073349 1.162 208.075928 6.294 219.068237 6.635 220.075714 2.703 232.075989 0.812 247.099442 4.489 248.107681 0.788 274.086578 3.962 296.1073 0.799 300.102081 14.563 311.094757 6.5 312.102325 7.913 314.117737 6.484 324.102509 2.701 325.110748 2.583 326.11734 3.45 328.131592 2.692 338.117554 1.93 340.133484 62.042999 355.144592 7.295 357.160522 24.177999 369.161743 1.693 411.172211 82.176003 428.198761 50.556 END IONS BEGIN IONS TITLE=CCMSLIB00010137922 PEPMASS=428.197 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=MCE-DRUG NAME=Orelabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1 INCHI=InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31) INCHIAUX=MZPVEMOYADUARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137922 SCANS=8198 45.684406 1.548 45.68663 1.465 47.578545 1.506 55.017616 100.0 55.022263 3.188 56.049248 18.452999 70.064812 3.573 80.049088 2.174 82.064674 6.479 173.518738 2.452 173.525528 2.26 173.528458 2.276 208.075928 6.294 219.068008 4.519 220.075714 2.703 247.099335 4.489 274.086395 3.962 300.10199 14.563 311.094757 6.5 312.102325 7.913 314.117676 6.484 325.110962 2.583 326.11734 3.45 328.131592 2.692 338.117554 1.93 340.133606 62.042999 355.144806 7.295 357.160675 24.177999 369.161743 1.693 411.172211 82.176003 428.198761 50.556 END IONS BEGIN IONS TITLE=CCMSLIB00010137923 PEPMASS=428.197 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=MCE-DRUG NAME=Orelabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1 INCHI=InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31) INCHIAUX=MZPVEMOYADUARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137923 SCANS=8199 55.017601 100.0 55.022263 3.188 56.049248 18.452999 70.064812 3.573 80.049088 2.174 82.064674 6.479 173.518738 2.452 208.075928 6.294 219.068008 4.519 220.075714 2.703 247.099335 4.489 274.086395 3.962 300.10199 14.563 311.094757 6.5 312.102325 7.913 314.117676 6.484 325.110962 2.583 326.11734 3.45 328.131592 2.692 338.117554 1.93 340.133423 62.042999 355.144043 7.295 357.160126 18.818001 END IONS BEGIN IONS TITLE=CCMSLIB00010137924 PEPMASS=428.197 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=MCE-DRUG NAME=Orelabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1 INCHI=InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31) INCHIAUX=MZPVEMOYADUARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137924 SCANS=8200 55.017765 13.542 173.528458 2.77 340.13504 9.115 355.145569 8.669 357.16095 29.422001 369.161743 2.06 411.172363 100.0 428.199127 7.913 END IONS BEGIN IONS TITLE=CCMSLIB00010137925 PEPMASS=428.197 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=MCE-DRUG NAME=Orelabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1 INCHI=InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31) INCHIAUX=MZPVEMOYADUARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137925 SCANS=8201 45.684406 2.69 45.68663 2.545 47.578545 2.616 173.525528 3.926 357.162659 3.116 411.172028 100.0 428.19873 87.818001 END IONS BEGIN IONS TITLE=CCMSLIB00010137926 PEPMASS=448.187 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=MCE-DRUG NAME=Gimatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 INCHIAUX=UIVFUQKYVFCEKJ-OPTOVBNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137926 SCANS=8202 149.71492 10.63 149.717896 6.102 173.521271 4.608 173.52504 5.277 173.526321 5.178 194.070724 2.992 217.076584 1.876 219.092224 3.023 231.07991 1.668 231.091797 4.731 232.087402 14.295 244.086929 3.101 245.09494 7.182 246.102798 16.316999 247.11055 14.117 261.09024 1.997 262.097717 3.962 263.105164 6.495 273.090912 3.044 274.097809 33.069 275.105896 46.370998 290.09317 9.146 291.101074 12.147 300.077209 2.859 302.129028 10.112 307.09494 4.545 314.092224 3.701 316.108673 24.934999 318.087219 18.351 318.124817 13.971 330.124207 7.557 331.131958 12.271 346.082184 8.705 348.134613 9.293 375.122162 6.611 392.124573 100.0 448.187286 50.578999 END IONS BEGIN IONS TITLE=CCMSLIB00010137927 PEPMASS=448.187 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=MCE-DRUG NAME=Gimatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 INCHIAUX=UIVFUQKYVFCEKJ-OPTOVBNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137927 SCANS=8203 149.713959 8.304 173.520905 4.608 173.526321 5.178 194.070724 2.992 231.091324 4.663 232.087372 14.295 244.086487 3.101 245.094803 7.182 246.102631 16.316999 247.110489 14.117 262.097717 3.962 263.105164 6.495 273.090912 3.044 274.097748 33.069 275.105865 46.370998 290.093353 9.146 291.101074 12.147 300.077209 2.859 302.128998 10.112 307.09494 4.545 314.092224 3.701 316.108673 24.934999 318.087006 18.351 318.124969 13.971 330.124115 7.557 331.131958 12.271 346.082153 8.705 348.134613 9.293 375.122162 6.611 392.124634 100.0 448.187286 50.578999 END IONS BEGIN IONS TITLE=CCMSLIB00010137928 PEPMASS=448.187 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=MCE-DRUG NAME=Gimatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 INCHIAUX=UIVFUQKYVFCEKJ-OPTOVBNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137928 SCANS=8204 173.526184 11.166 194.070724 6.452 231.091324 10.057 232.087372 30.827 244.086487 6.687 245.094803 15.488 246.102631 35.188999 247.110489 30.444 262.097717 8.544 263.105164 14.007 273.090912 6.565 274.097748 71.315002 275.105865 100.0 290.093353 19.724001 291.101074 26.195999 300.077209 6.166 302.128998 21.806999 307.09494 9.801 314.092224 7.981 316.108673 53.772999 318.087006 39.574001 318.124969 30.129 330.123932 16.297001 331.131958 26.464001 346.082214 18.771999 348.135223 6.534 375.122437 8.351 END IONS BEGIN IONS TITLE=CCMSLIB00010137929 PEPMASS=448.187 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=MCE-DRUG NAME=Gimatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 INCHIAUX=UIVFUQKYVFCEKJ-OPTOVBNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137929 SCANS=8205 173.520905 4.608 330.124512 3.369 346.081909 2.86 348.134399 9.293 375.121979 6.611 392.124481 100.0 448.187866 8.812 END IONS BEGIN IONS TITLE=CCMSLIB00010137930 PEPMASS=448.187 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=MCE-DRUG NAME=Gimatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 INCHIAUX=UIVFUQKYVFCEKJ-OPTOVBNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137930 SCANS=8206 149.713959 16.417999 173.526459 10.062 392.124908 97.581001 448.187195 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137931 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137931 SCANS=8207 41.0387 2.152 42.033932 5.405 44.049557 2.986 50.015221 1.296 51.023029 4.458 51.360748 0.891 53.03867 0.858 55.054287 10.983 56.049587 2.617 57.013584 19.440001 59.029224 5.378 62.015163 0.393 63.022991 9.713 65.038635 5.224 67.05426 18.174999 68.049522 0.947 69.069885 1.613 70.065132 6.783 74.015167 2.619 75.02301 3.787 76.030815 1.545 77.03862 7.314 78.046432 0.382 79.041702 1.191 81.013557 0.698 82.065109 2.035 83.029213 40.556999 83.031464 0.596 83.072945 1.02 84.08078 7.77 86.015205 0.412 87.022995 1.209 89.038643 3.581 90.03389 2.217 90.046577 0.375 91.054306 6.859 92.049561 2.273 95.049217 8.697 96.037071 1.3 96.044502 0.779 96.080795 2.858 97.088722 0.535 98.01519 1.492 98.089294 0.869 98.096474 46.139999 99.02298 1.459 100.030853 0.798 101.038704 0.57 102.033867 0.424 102.046471 1.065 103.041695 1.169 103.054298 10.289 104.049561 0.898 105.044807 1.303 106.052757 0.389 107.029228 0.406 107.060432 0.387 109.007278 0.479 109.036232 0.826 109.044884 100.0 109.048332 1.301 109.052689 1.413 110.015236 0.609 110.096527 9.064 111.023071 0.829 112.112 0.83 115.054352 0.978 116.049583 0.728 117.057404 3.316 117.069969 1.102 118.065224 4.511 119.04924 1.14 119.060501 3.542 120.037094 2.591 121.044853 5.991 122.015297 0.54 123.023178 0.388 123.060608 4.987 124.112167 4.459 125.038696 3.16 125.120117 0.404 126.046547 7.674 127.054359 7.618 128.049591 3.835 128.062164 1.587 129.044846 1.871 129.069962 2.422 130.052719 4.865 130.062454 0.399 130.065247 33.884998 131.07309 11.127 133.044952 4.748 134.047699 0.395 134.052765 3.889 135.055725 3.86 135.060562 1.241 137.038712 0.491 143.049316 0.856 143.060684 0.668 144.068298 0.823 145.044983 0.932 145.064926 21.899 145.076187 26.348 146.052795 46.652 146.060165 1.733 147.055374 2.464 147.060577 85.117996 147.067429 0.56 148.075943 0.482 149.038849 0.521 149.076248 52.644001 149.079056 0.796 149.707687 0.662 149.713577 0.627 149.715149 2.382 149.718491 0.662 149.722321 0.997 150.046555 1.824 153.044876 0.463 155.060547 11.691 156.044525 0.626 157.045029 0.503 158.047668 5.463 161.038757 1.301 162.0466 0.442 163.054474 3.055 170.053009 0.442 171.055588 1.378 172.063446 0.923 173.071274 64.181999 173.516541 0.671 173.522293 1.545 173.523468 1.45 173.525391 1.589 173.533279 0.898 174.046692 0.665 176.062424 2.744 177.070236 2.558 180.037369 0.459 181.045197 3.182 182.052979 2.131 183.060822 12.853 186.079224 0.428 187.087036 2.032 196.068619 2.463 197.07663 1.907 201.051468 2.938 201.102554 54.546001 201.124664 0.727 202.05925 1.233 203.067032 13.771 217.08287 3.761 218.129425 0.96 230.129044 2.81 232.149841 0.563 243.098175 2.423 274.140839 2.67 287.057434 0.747 326.171875 8.098 328.187408 28.239 462.23584 41.169998 END IONS BEGIN IONS TITLE=CCMSLIB00010137932 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137932 SCANS=8208 42.033882 0.924 44.049534 3.493 51.360748 1.042 55.054226 7.662 56.049595 3.061 67.054214 4.309 69.069847 1.348 70.065086 7.933 82.065071 2.379 83.072861 1.193 84.08075 9.087 96.08075 3.342 98.089294 1.016 98.09642 40.886002 103.054153 1.634 109.036232 0.966 109.0448 100.0 109.052689 1.653 110.096527 4.297 112.111839 0.971 121.044731 2.62 123.060631 5.832 124.112129 5.215 130.065277 1.593 135.055817 4.514 145.064484 2.258 145.07666 1.799 147.060455 54.055 149.076263 22.291 155.060684 1.412 173.071289 47.424 173.516541 0.784 173.521133 1.807 173.525681 1.859 173.533279 1.051 183.061142 1.689 187.087036 2.377 197.07692 1.776 201.102463 41.175999 201.124664 0.85 203.067032 16.106001 217.082932 4.398 218.129425 1.123 230.129044 3.286 243.098038 2.834 274.140839 3.122 287.057434 0.873 326.171875 9.471 328.187317 33.025002 462.23584 48.148998 END IONS BEGIN IONS TITLE=CCMSLIB00010137933 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137933 SCANS=8209 42.033882 0.924 44.049507 3.493 55.054211 7.662 56.04953 3.061 67.054192 4.309 69.069847 1.348 70.065063 7.933 82.065071 2.379 83.072861 1.193 84.080734 9.087 96.08075 3.342 98.096397 40.886002 103.054153 1.634 109.044792 100.0 109.051987 1.653 110.096458 4.297 112.111839 0.971 121.044731 2.62 123.060654 5.832 124.112129 5.215 130.065277 1.593 135.055679 4.514 145.064484 2.258 145.07666 1.799 147.060486 54.055 149.076279 22.291 155.060684 1.412 173.071304 47.424 173.520721 1.432 173.533279 1.051 183.061142 1.689 187.087036 2.377 197.07692 1.776 201.102631 15.422 203.067093 16.106001 217.082886 4.398 230.128891 1.557 326.172638 4.432 328.18811 4.9 END IONS BEGIN IONS TITLE=CCMSLIB00010137934 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137934 SCANS=8210 51.360748 2.165 173.521469 3.753 173.525681 3.86 328.187103 2.238 462.236145 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137935 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137935 SCANS=8211 44.049614 2.876 55.054317 3.747 56.049801 2.235 67.054306 3.08 70.06517 4.403 84.080765 15.451 96.080734 2.415 98.089294 2.469 98.096443 69.884003 109.036232 2.345 109.044823 99.174004 109.053864 2.416 110.096863 2.166 123.060555 4.74 124.112129 4.602 135.05603 6.408 147.060425 90.102997 149.076218 33.332001 173.071243 56.110001 173.516541 1.905 187.087021 2.429 201.102402 100.0 201.124664 2.065 203.066803 12.814 217.082993 6.197 218.129425 2.727 230.12912 7.98 243.098038 6.882 274.140839 7.582 287.057434 2.12 326.171509 23.000999 328.187225 80.204002 462.234314 22.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010137936 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137936 SCANS=8212 42.033882 0.924 44.049507 3.493 55.054253 7.662 56.04953 3.061 67.054192 4.309 69.069847 1.348 70.065102 7.933 82.065071 2.379 83.072861 1.193 84.080742 9.087 96.08075 3.342 98.09642 40.886002 103.054153 1.634 109.044807 100.0 109.051987 1.653 110.096481 4.297 112.111839 0.971 121.044731 2.62 123.0606 5.832 124.112129 5.215 130.065277 1.593 135.055908 4.514 145.064484 2.258 145.07666 1.799 147.060471 54.055 149.076263 22.291 155.060684 1.412 173.071304 47.424 173.520721 1.432 183.061142 1.689 187.087036 2.377 197.07692 1.776 201.102585 15.422 203.067093 16.106001 217.082886 4.398 230.128891 1.557 326.172638 4.432 328.187866 4.9 END IONS BEGIN IONS TITLE=CCMSLIB00010137937 PEPMASS=462.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pimozide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137937 SCANS=8213 51.360748 2.165 173.521469 3.753 328.187103 2.238 462.235748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137943 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1 INCHIAUX=XGVXKJKTISMIOW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137943 SCANS=8219 42.033882 0.827 44.04953 0.685 44.979397 0.876 51.022995 0.878 53.038628 0.994 54.033863 2.895 55.054234 1.546 56.04948 7.17 57.069683 1.698 65.038574 1.724 67.041641 0.297 67.054207 1.586 68.049438 1.723 68.979317 1.834 77.038574 0.817 78.033798 0.196 78.046425 0.273 79.041656 0.632 79.054192 2.261 80.049446 3.074 81.057281 3.666 81.069839 1.157 82.065155 1.199 82.994995 0.225 83.060394 0.37 84.080734 4.492 89.038521 0.33 90.033821 0.471 91.054207 4.141 92.049454 0.484 93.057297 1.81 93.069893 1.883 94.065086 0.917 95.049141 3.599 95.990189 0.357 96.04438 0.356 96.08075 24.483 97.010582 0.386 102.046463 0.25 103.054268 2.063 104.049438 0.405 105.044693 0.476 105.057327 0.744 106.06514 0.316 107.060356 2.692 108.080933 0.535 110.005798 0.488 110.060089 0.473 110.096413 2.462 117.044746 0.264 117.057358 0.398 118.052528 0.94 118.065155 2.603 119.060356 2.79 119.07296 0.637 120.080803 31.684 120.082916 0.276 123.026299 0.228 134.005966 0.29 134.071259 1.478 137.1073 0.465 139.054169 0.241 140.049438 0.588 144.055634 1.279 145.063492 1.328 149.029434 0.312 149.709381 0.402 149.713272 0.656 149.715927 1.282 149.718811 0.603 149.722 0.446 149.728424 0.206 151.032471 11.463 154.065018 0.202 155.060349 0.402 161.016815 0.489 163.032562 0.476 166.065231 0.258 167.073105 0.214 172.021622 0.22 173.51384 0.351 173.521637 0.238 173.524124 0.631 173.526566 0.391 173.52916 0.562 178.032272 0.277 178.043579 1.866 178.065338 0.381 179.060547 0.493 180.059555 0.505 180.068375 0.224 190.065536 0.274 191.027557 0.427 192.059906 0.347 192.06839 0.459 196.021393 0.229 203.027512 0.27 205.043335 0.338 205.076263 0.385 206.038513 19.747 206.084167 0.359 207.046051 0.31 207.091934 0.515 208.087204 0.228 209.029648 0.255 210.037445 1.011 211.032684 1.251 211.045242 0.292 212.040619 0.305 213.048477 0.309 214.043793 0.351 215.038895 0.276 216.05928 2.227 218.038666 0.924 230.038834 0.623 231.058868 0.517 233.049789 1.359 240.035217 0.214 241.054337 0.458 244.053848 0.584 246.058121 1.28 247.065643 1.872 254.075195 0.999 255.059158 0.303 256.090729 0.832 259.065094 16.493999 259.101379 0.363 260.073151 1.083 266.075134 0.313 269.074738 0.384 269.085419 0.668 270.057281 0.496 270.060852 1.385 271.065552 5.422 282.069366 0.437 282.105652 0.38 283.06546 2.404 284.07373 3.696 285.081146 2.576 287.096985 2.303 296.077942 0.669 297.081177 3.402 297.117981 1.363 298.09021 0.777 299.096924 3.724 299.133911 0.583 309.080963 0.548 311.097046 0.565 313.112183 9.918 325.112549 3.52 342.138397 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137944 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1 INCHIAUX=XGVXKJKTISMIOW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137944 SCANS=8220 42.033859 0.827 44.04953 0.685 55.054226 1.546 56.049477 7.17 57.069683 1.698 67.054176 1.462 68.049377 0.961 79.054184 2.261 80.049347 0.726 81.057182 0.873 81.069862 0.798 82.065155 1.199 84.080734 4.492 91.054146 0.703 93.069893 0.884 94.065048 0.917 95.049179 0.388 96.080727 12.067 103.054405 0.68 108.080933 0.535 110.096413 2.462 118.065178 1.428 120.080818 11.547 137.1073 0.465 151.0327 0.363 173.51384 0.351 173.52916 0.562 178.044464 0.621 180.059555 0.505 192.059906 0.347 206.038757 6.307 216.059784 0.582 218.038818 0.924 230.039047 0.623 233.049835 1.359 244.053848 0.584 246.058395 1.28 247.065643 1.872 254.075195 0.999 256.090729 0.832 259.065338 6.9 260.074005 0.57 269.085327 0.668 270.060852 1.385 271.065643 5.422 282.069366 0.437 282.105652 0.38 283.065765 2.404 284.074036 3.696 285.081238 2.576 287.096985 2.303 296.077942 0.669 297.081238 3.402 297.117981 1.363 298.091583 0.777 299.096924 3.724 299.133911 0.583 309.080963 0.548 311.097046 0.565 313.112518 8.056 325.112549 3.52 342.138397 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137945 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1 INCHIAUX=XGVXKJKTISMIOW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137945 SCANS=8221 42.033859 6.853 44.04953 5.679 55.054226 12.816 56.049477 59.419998 57.06987 8.806 67.054176 12.114 68.049377 7.963 79.054184 18.733999 80.049347 6.017 81.057182 7.237 81.069862 6.613 82.065155 9.936 84.080734 37.223999 91.054146 5.825 93.069893 7.33 94.065048 7.596 95.049179 3.217 96.080727 100.0 103.054405 5.637 108.080933 4.431 110.096413 20.407 118.065178 11.83 120.080818 95.686996 137.1073 3.85 151.0327 3.007 173.51384 2.91 173.52916 4.654 178.044464 5.148 180.059555 4.187 192.059906 2.88 206.038757 52.269001 216.059784 4.825 218.038818 7.66 230.039047 5.163 233.049835 11.266 244.053848 4.836 246.058395 10.605 247.065643 15.512 254.075195 8.281 256.090729 6.899 259.065338 57.181999 260.074005 4.721 269.085327 5.538 270.060852 11.476 271.065643 44.931 282.069366 3.62 282.105652 3.145 283.065765 19.923 284.074036 30.625 285.081238 21.344999 287.096985 19.084999 296.077942 5.545 297.081238 28.188999 297.117981 11.299 298.091583 6.438 299.096924 30.861 299.133911 4.829 309.080963 4.539 311.097046 4.686 313.112518 66.760002 325.112549 29.169001 342.138916 60.862999 END IONS BEGIN IONS TITLE=CCMSLIB00010137947 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1 INCHIAUX=XGVXKJKTISMIOW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137947 SCANS=8223 42.033955 6.499 44.049633 6.172 55.054348 12.652 56.049591 64.425003 57.070019 8.911 67.054291 12.047 68.049484 7.127 79.054337 18.868999 80.049438 5.556 81.057251 7.867 81.069969 5.554 82.065262 9.61 84.080849 40.460999 91.054321 4.941 93.07003 7.882 94.065086 8.256 96.080856 100.0 103.054489 6.127 108.081108 3.995 110.096573 19.992001 118.065285 12.859 120.080963 99.587997 137.107315 4.005 178.04454 4.076 206.038803 56.813999 216.059738 5.245 218.038773 8.326 230.038956 5.612 233.049561 12.223 244.053879 5.256 246.05806 11.527 247.065826 16.861 254.075165 9.001 256.091187 7.499 259.065216 62.154999 260.074005 5.131 269.084686 6.019 270.061707 12.474 271.065369 48.838001 282.069519 3.935 283.065582 21.656 284.073853 33.287998 285.081116 23.201 287.096832 20.745001 296.077942 6.027 297.081024 30.639999 297.118073 12.281 298.091919 6.998 299.09668 33.544998 299.133728 5.249 309.080963 4.934 311.0961 5.093 313.112183 72.565002 325.112152 31.705 342.138702 66.155998 END IONS BEGIN IONS TITLE=CCMSLIB00010137949 PEPMASS=366.067 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=MCE-DRUG NAME=indapamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137949 SCANS=8225 41.038654 0.759 50.015156 0.363 51.022972 2.068 53.038628 0.201 54.04641 0.147 57.069798 0.596 62.015091 0.437 63.02293 3.0 64.030746 1.615 65.038574 30.274 65.041122 0.121 66.046402 0.257 67.041611 0.066 74.015053 0.099 75.022911 0.175 77.038567 0.692 78.033806 0.123 79.021133 0.413 79.054237 2.011 89.038536 23.371 89.041046 0.393 89.043655 0.056 90.042061 0.07 90.046387 17.884001 90.049034 0.248 91.050316 0.158 91.054199 48.036999 91.056892 0.787 91.060043 0.214 91.067436 0.211 93.05735 0.096 95.049149 1.94 96.044319 0.101 96.052475 0.079 98.999603 0.062 102.046295 0.09 103.05423 1.427 105.044739 0.303 105.069893 5.157 106.041306 0.089 106.065277 0.051 107.049103 0.665 108.057014 0.061 109.064758 4.068 109.066902 0.072 115.054253 0.764 116.049484 0.391 117.052216 0.261 117.05497 0.052 117.057281 46.766998 117.059723 0.575 117.062393 0.335 117.065521 0.212 118.065048 1.554 119.060326 0.773 128.0495 0.088 130.062302 0.055 130.06517 4.351 131.068542 0.155 131.073013 1.065 132.05162 0.135 132.058395 0.469 132.063293 0.824 132.066299 0.06 132.06842 0.091 132.070831 0.84 132.074814 0.541 132.08078 100.0 132.083298 1.373 132.086487 0.83 132.090668 0.927 132.09375 0.094 132.098694 0.574 132.103806 0.516 132.110779 0.177 133.084015 0.052 133.088654 0.73 134.060165 0.056 149.716187 0.321 154.005356 0.212 155.994812 0.131 165.069916 0.113 172.016022 0.126 173.517532 0.117 173.519882 0.127 173.523819 0.165 173.525848 0.132 188.081787 0.19 191.072952 0.556 192.080795 0.216 200.940918 0.101 215.999512 0.182 217.967621 0.528 218.951584 0.056 219.068024 0.252 220.075928 0.958 225.125732 0.158 234.994446 0.412 235.978165 0.269 248.070953 1.501 305.129791 0.654 327.119019 0.232 366.068146 0.571 366.184326 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010137950 PEPMASS=366.067 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=MCE-DRUG NAME=indapamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137950 SCANS=8226 57.069798 1.05 65.038429 1.751 79.021133 0.727 89.038597 0.241 91.054054 35.705002 91.060097 0.377 91.067436 0.371 103.054245 0.456 105.069763 2.342 107.049057 0.708 109.06469 4.724 115.054245 0.734 117.057236 23.236 117.065369 0.374 118.06501 2.737 119.060204 1.146 130.065186 1.334 131.072906 0.815 132.05162 0.238 132.058395 0.826 132.063293 1.451 132.070633 1.48 132.080902 100.0 132.090408 1.633 132.098694 1.012 132.103806 0.909 132.110779 0.312 133.088669 1.286 155.994812 0.23 172.015945 0.222 173.517532 0.205 173.519882 0.223 173.523483 0.292 188.081787 0.334 215.999512 0.32 217.96756 0.289 220.076096 0.426 225.125732 0.278 234.994736 0.726 248.071182 2.035 305.129974 1.152 327.119019 0.408 366.068146 1.006 366.184326 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010137951 PEPMASS=366.067 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=MCE-DRUG NAME=indapamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137951 SCANS=8227 57.06979 2.352 65.038429 4.905 79.021004 1.282 89.038597 0.675 91.054047 100.0 91.060097 1.057 91.067436 1.039 103.054245 1.277 105.069763 6.56 107.049057 1.984 109.064674 13.232 115.054245 2.057 117.05722 65.077003 117.065369 1.048 118.06501 7.666 119.060204 3.208 130.06517 3.737 131.072739 2.281 132.080704 92.291 132.090088 1.203 132.103714 0.631 133.088654 2.12 172.015945 0.622 173.519882 0.625 188.082016 0.935 220.076096 1.194 248.071182 5.7 END IONS BEGIN IONS TITLE=CCMSLIB00010137952 PEPMASS=366.067 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=MCE-DRUG NAME=indapamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137952 SCANS=8228 57.070034 0.5 79.021385 0.612 91.054817 0.452 117.058067 0.582 130.065735 0.661 131.073761 0.258 132.05162 0.256 132.058395 0.89 132.063293 1.563 132.070633 1.595 132.081375 100.0 133.089142 1.057 173.517532 0.221 216.000534 0.265 225.125977 0.3 234.995407 0.752 305.131104 0.991 327.119019 0.44 366.068695 1.084 366.184326 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010137953 PEPMASS=366.067 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=MCE-DRUG NAME=indapamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137953 SCANS=8229 57.069698 1.05 79.021011 0.727 91.054123 0.871 109.06501 0.175 117.057167 1.083 130.064835 0.952 131.072662 0.286 132.080536 100.0 132.0905 1.633 132.098694 1.012 132.103836 0.909 132.110779 0.312 133.088333 1.286 155.994812 0.23 173.523483 0.292 188.081467 0.226 215.998734 0.32 217.96756 0.289 225.125351 0.177 234.99408 0.726 305.129059 1.152 366.065063 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010137954 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137954 SCANS=8230 41.789085 0.642 41.791386 0.892 43.017879 0.558 50.015205 0.204 51.022972 1.488 52.018204 0.284 57.013535 21.945 59.029194 3.372 61.007294 0.713 62.015118 0.491 63.022938 10.057 64.018181 0.618 65.038582 0.749 74.015076 1.011 75.022911 11.167 76.030731 0.438 77.038536 0.684 81.013496 12.149 82.008743 0.796 83.029152 27.066999 83.03138 0.452 85.00724 1.383 86.015076 0.78 87.022926 4.813 88.018173 2.502 89.038589 0.631 90.033859 0.355 91.054199 3.033 93.013496 0.382 94.021362 0.328 95.029144 0.357 95.049141 1.823 96.036957 0.323 97.044823 1.821 98.015091 1.573 99.010338 0.581 99.022942 1.172 100.01815 5.412 100.030807 0.334 101.038544 2.563 102.033806 0.271 102.046432 0.316 105.013512 4.347 105.044792 0.288 106.008827 0.443 106.021431 0.325 107.025932 0.378 107.029167 47.277 107.032463 0.708 108.024414 2.317 109.044792 0.588 110.015083 0.683 110.039978 1.598 111.022942 0.818 112.018227 0.835 113.038635 6.584 114.033836 1.303 118.02124 0.204 118.028725 0.456 119.049149 6.012 119.999474 0.376 120.024437 0.849 120.036987 0.873 120.04435 0.262 121.00724 0.587 121.044792 11.208 122.015091 2.016 122.040009 0.541 123.022934 1.228 123.035309 0.929 124.03083 0.264 126.034973 1.353 128.049484 4.705 129.044724 6.06 131.029175 50.910999 131.03157 0.251 131.034927 0.335 132.024445 4.58 132.037033 0.99 132.044449 0.325 133.038666 0.714 133.04483 97.614998 133.047073 1.443 133.0504 0.81 133.053696 0.488 134.015076 0.224 134.034058 0.28 134.037018 0.226 134.040085 56.734001 134.045959 0.422 135.02298 0.225 138.03447 0.925 139.05426 0.312 140.049545 13.874 140.062302 0.408 144.037033 1.449 146.060257 0.569 148.019394 6.193 148.030594 3.334 148.041794 0.415 148.055725 38.240002 148.069595 0.471 149.039444 2.578 149.700897 0.204 149.704468 0.287 149.710297 0.286 149.713638 0.532 149.716171 0.662 149.718307 0.523 149.72319 0.252 149.726547 0.237 150.035049 0.586 150.046494 3.735 151.055481 0.453 152.050644 2.607 152.062088 1.0 157.032394 0.238 157.044968 0.296 158.030243 0.227 158.033966 0.632 158.040115 100.0 158.047806 0.901 158.060074 0.583 159.048035 1.319 160.055786 59.985001 160.063568 0.331 161.039215 2.288 162.046463 0.325 163.054337 1.33 164.062134 0.36 165.070038 0.972 168.03717 1.955 168.055847 0.461 169.045181 0.236 170.052795 13.915 171.060699 3.63 173.52153 0.609 173.525513 0.61 173.532211 0.415 174.046539 1.081 176.050903 5.831 176.06218 0.72 178.066574 3.338 179.029282 0.351 180.037277 0.206 181.044891 0.464 183.060486 0.672 186.035355 0.958 194.061966 0.486 196.068787 1.426 198.07135 0.496 199.055679 2.495 204.045822 1.274 222.056976 1.053 222.072144 0.446 234.072189 0.89 235.079819 3.146 236.087296 0.773 296.088318 0.649 297.096313 0.821 305.102356 0.908 309.096313 3.345 310.103577 1.479 311.111664 0.563 312.119781 0.662 316.094604 1.409 328.096069 0.703 329.102081 4.998 330.109741 2.383 332.125244 6.635 348.120178 3.711 376.114594 44.541 END IONS BEGIN IONS TITLE=CCMSLIB00010137955 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137955 SCANS=8231 41.789085 1.441 41.791386 2.002 43.017879 1.252 91.054077 1.56 107.029236 1.21 109.044792 1.319 110.039948 3.587 121.044754 25.162001 128.049469 8.542 129.044556 2.034 131.029129 1.173 133.044785 61.819 133.053497 1.097 134.040054 45.115002 138.035278 1.394 140.049576 24.290001 140.062302 0.916 146.06044 1.055 148.019424 6.114 148.041794 0.931 148.055725 30.516001 148.069595 1.059 149.039795 5.789 149.718369 1.174 152.050583 5.854 158.040176 67.617996 159.048157 1.055 160.055801 58.678001 161.03981 2.555 168.055801 1.035 170.053009 6.248 171.06073 8.149 173.518845 1.315 173.520798 1.368 173.532211 0.933 176.050903 13.092 178.066574 7.494 183.060471 1.509 186.035355 2.151 194.061966 1.092 196.068787 3.202 198.07135 1.115 199.055679 5.602 204.045822 2.86 222.056976 2.363 222.072144 1.001 234.072189 1.998 235.079819 7.063 236.087296 1.735 296.088318 1.457 297.096313 1.843 305.102356 2.038 309.096313 7.509 310.103577 3.321 311.111664 1.264 312.119781 1.486 316.094604 3.162 328.096069 1.578 329.102081 11.22 330.109741 5.35 332.125244 14.895 348.120178 8.332 376.114594 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137956 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137956 SCANS=8232 43.017963 2.134 121.044853 16.910999 128.049469 4.037 133.0448 51.245998 134.040115 33.769001 138.035385 1.729 140.049576 19.559999 148.019394 4.488 148.055725 46.528999 149.039734 6.677 152.050644 5.513 158.040131 86.967003 160.055771 100.0 161.039825 4.354 168.055801 1.764 170.052917 2.359 171.060654 9.482 173.519913 1.866 173.532211 1.589 176.050797 22.312 178.066452 12.771 186.035355 3.665 194.06192 1.861 196.069122 2.644 199.055496 9.547 204.045822 4.874 222.056976 4.027 234.072403 1.711 235.079559 7.692 236.086899 1.607 297.095886 2.1 309.095703 5.078 310.102997 5.61 311.110138 1.637 312.119781 2.533 316.093597 2.31 329.101135 9.202 330.108734 9.118 332.124725 25.385 348.119537 14.2 376.114349 49.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010137957 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137957 SCANS=8233 41.789085 1.441 41.791386 2.002 149.718369 1.174 173.518845 1.315 376.114624 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137958 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137958 SCANS=8234 43.017788 1.76 91.054077 2.308 107.029236 1.789 109.044792 1.951 110.039948 5.305 121.044716 37.212002 128.049469 12.633 129.044556 3.008 131.029129 1.735 133.044769 91.422997 133.053497 1.622 134.040039 66.720001 138.035202 2.062 140.049576 35.923 140.062302 1.354 146.06044 1.561 148.01944 9.041 148.041794 1.377 148.05574 45.130001 148.069595 1.565 149.039825 8.561 152.050552 8.657 158.040207 100.0 159.048157 1.56 160.055832 68.505997 161.039795 2.944 170.053024 9.241 171.060776 12.051 173.5215 2.023 176.051041 12.777 178.066788 5.862 183.060471 2.232 194.062012 1.534 196.068634 4.735 198.07135 1.648 199.055969 4.896 222.072144 1.48 234.072083 2.954 235.079987 10.446 236.087509 2.566 296.088318 2.155 297.096588 2.725 305.102356 3.013 309.096558 11.105 310.104126 4.911 311.112823 1.87 316.095032 4.677 328.096069 2.334 329.102539 16.594 330.110809 7.381 332.126587 8.435 348.12149 5.984 376.116577 5.096 END IONS BEGIN IONS TITLE=CCMSLIB00010137959 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137959 SCANS=8235 43.017963 2.134 121.044853 16.910999 128.049469 4.037 133.044815 51.245998 134.0401 33.769001 138.035385 1.729 140.049576 19.559999 148.019394 4.488 148.05574 46.528999 149.039734 6.677 152.050644 5.513 158.040146 86.967003 160.055771 100.0 161.039825 4.354 168.055801 1.764 170.052917 2.359 171.060654 9.482 173.519913 1.866 176.050781 22.312 178.066452 12.771 186.035355 3.665 194.06192 1.861 196.069122 2.644 199.055496 9.547 204.045822 4.874 222.056976 4.027 234.072403 1.711 235.079559 7.692 236.086899 1.607 297.095886 2.1 309.095703 5.078 310.102997 5.61 311.110138 1.637 312.119781 2.533 316.093597 2.31 329.101135 9.202 330.108734 9.118 332.124725 25.385 348.119537 14.2 376.114288 49.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010137960 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137960 SCANS=8236 41.789085 1.441 41.791386 2.002 173.518845 1.315 376.114532 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137961 PEPMASS=376.114 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=MCE-DRUG NAME=Brequinar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)c2c(ccc(F)c2)nc1-c1ccc(-c2ccccc2F)cc1 INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137961 SCANS=8237 43.017788 1.76 91.054077 2.308 107.029236 1.789 109.044792 1.951 110.039948 5.305 121.044716 37.212002 128.049469 12.633 129.044556 3.008 131.029129 1.735 133.044769 91.422997 133.053497 1.622 134.040039 66.720001 138.035202 2.062 140.049576 35.923 140.062302 1.354 146.06044 1.561 148.01944 9.041 148.041794 1.377 148.05574 45.130001 148.069595 1.565 149.039825 8.561 152.050644 8.657 158.040207 100.0 159.048157 1.56 160.055832 68.505997 161.039795 2.944 170.053024 9.241 171.060776 12.051 173.5215 2.023 176.051025 12.777 178.066788 5.862 183.060471 2.232 194.062012 1.534 196.068634 4.735 198.07135 1.648 199.055969 4.896 222.072144 1.48 234.072083 2.954 235.079987 10.446 236.087509 2.566 296.088318 2.155 297.096588 2.725 305.102356 3.013 309.096558 11.105 310.104126 4.911 311.112823 1.87 316.095032 4.677 328.096069 2.334 329.102539 16.594 330.110809 7.381 332.126587 8.435 348.12149 5.984 376.116577 5.096 END IONS BEGIN IONS TITLE=CCMSLIB00010137962 PEPMASS=432.155 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=MCE-DRUG NAME=PF-06459988 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](COc2nc(Nc3cn(C)nc3)nc3c2c(Cl)c[nH]3)[C@@H](OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 INCHIAUX=ODMXWZROLKITMS-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137962 SCANS=8238 41.038651 1.237 42.033871 1.146 44.049568 1.063 45.033535 8.846 53.038567 2.078 54.033821 0.694 55.01783 28.517 55.054199 6.732 56.049507 0.783 58.028767 1.444 59.049126 0.435 63.022919 0.467 65.038536 1.614 67.041603 8.253 67.054085 1.459 68.049416 1.717 69.033119 0.563 70.028717 0.661 70.065117 0.283 71.049034 0.515 72.983871 0.317 73.052155 1.516 79.029053 0.604 79.05397 0.801 80.0131 0.197 80.049362 5.217 81.033569 0.301 81.044708 0.299 81.057381 0.182 81.069611 0.433 82.065033 100.0 82.067383 0.871 82.070221 1.878 82.073639 2.067 82.076355 0.803 83.048988 0.967 84.044388 0.309 84.080635 5.912 85.064682 3.883 85.979156 0.829 87.994881 0.259 90.033844 1.677 91.054161 1.311 93.057266 0.23 94.064949 0.656 96.044418 0.458 96.055656 0.338 97.064705 1.346 97.979218 0.399 98.060013 0.312 98.071259 0.231 105.069916 0.412 106.039871 0.276 107.047722 0.44 107.085464 1.929 108.031876 0.248 108.055626 0.297 108.080727 1.059 109.064903 0.181 111.044098 0.182 112.075798 0.534 112.990112 0.304 113.974075 0.302 114.091301 64.952003 114.094978 0.414 114.099106 1.055 114.105759 0.77 114.109901 0.527 115.005722 0.294 115.054245 0.958 115.989784 0.61 119.085442 4.169 121.05085 0.246 123.066536 1.118 135.08046 1.601 136.03952 0.401 136.075684 25.211 136.087967 0.414 138.09169 0.657 139.075424 0.692 140.001068 0.514 140.107101 0.275 140.985031 0.776 143.000671 2.176 143.035248 0.271 145.039719 4.34 146.035202 0.263 146.042984 0.191 149.711441 0.185 149.714371 0.731 149.717545 0.645 149.720535 0.264 152.001022 0.44 152.985046 0.331 157.050919 0.804 158.058701 0.275 158.995636 1.752 159.055374 0.933 161.045822 0.235 166.016693 0.243 167.996048 2.019 168.101974 92.341003 168.135147 0.535 170.011688 0.235 173.521744 0.359 173.524658 0.673 173.526672 0.277 179.012009 0.646 183.007126 0.224 184.061798 0.274 186.053787 0.765 188.082001 14.711 189.085114 1.145 193.027634 0.803 197.023224 0.61 198.041199 0.229 207.007065 4.209 212.057175 0.582 213.064743 0.498 220.03862 0.358 221.022873 3.203 225.124237 7.574 225.625656 1.336 233.010376 0.466 234.018234 0.702 248.03363 8.233 264.052032 0.264 265.060059 19.389999 277.060059 2.19 432.154541 5.269 END IONS BEGIN IONS TITLE=CCMSLIB00010137963 PEPMASS=432.155 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=MCE-DRUG NAME=PF-06459988 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](COc2nc(Nc3cn(C)nc3)nc3c2c(Cl)c[nH]3)[C@@H](OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 INCHIAUX=ODMXWZROLKITMS-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137963 SCANS=8239 42.03373 0.478 45.033394 1.742 53.038353 0.826 54.033676 0.506 55.0177 13.933 55.054073 5.456 59.049099 0.435 65.038376 0.867 67.041389 2.168 67.053955 1.459 68.049278 0.865 69.033119 0.563 71.048973 0.515 73.051971 0.48 79.053879 0.801 80.049164 4.293 81.06945 0.433 82.064949 100.0 82.070221 1.878 82.073639 2.067 82.076355 0.803 83.048897 0.967 84.080528 5.912 85.064575 3.883 91.053986 0.553 94.064857 0.656 96.044479 0.437 97.064629 1.346 107.085342 1.633 108.08065 0.935 112.075844 0.534 114.091255 64.952003 114.099106 1.055 114.105759 0.77 114.109901 0.527 119.085442 4.169 135.080429 1.601 136.075668 25.211 136.087967 0.414 138.09169 0.657 139.075424 0.692 143.00058 0.794 145.039932 0.416 167.996094 0.655 168.101944 92.341003 168.135147 0.535 173.526215 0.672 188.082031 6.963 189.084717 0.695 197.02417 0.352 207.007278 2.151 212.057541 0.414 221.023132 1.732 225.124237 7.574 225.625656 1.336 234.01857 0.578 248.03392 4.905 265.06015 15.013 277.060059 2.19 432.154541 5.269 END IONS BEGIN IONS TITLE=CCMSLIB00010137964 PEPMASS=432.155 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=MCE-DRUG NAME=PF-06459988 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](COc2nc(Nc3cn(C)nc3)nc3c2c(Cl)c[nH]3)[C@@H](OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 INCHIAUX=ODMXWZROLKITMS-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137964 SCANS=8240 42.03373 0.478 45.033394 1.742 53.038353 0.826 54.033676 0.506 55.017651 13.933 55.05405 5.456 59.049099 0.435 65.038376 0.867 67.041389 2.168 67.053955 1.459 68.049278 0.865 69.033119 0.563 71.048973 0.515 73.051971 0.48 79.053879 0.801 80.049164 4.293 81.06945 0.433 82.064842 100.0 82.07061 1.878 82.073593 2.067 82.076218 0.803 83.048866 0.967 84.080505 5.912 85.064537 3.883 91.053986 0.553 94.064857 0.656 96.044479 0.437 97.064659 1.346 107.085342 1.633 108.080559 0.734 114.091164 53.032001 114.099472 0.914 114.105759 0.77 119.085304 2.402 135.080109 0.554 136.0755 1.134 139.075302 0.504 143.00058 0.794 145.039932 0.416 167.996094 0.655 168.102005 2.348 188.082123 6.963 189.084717 0.695 197.02417 0.352 207.007278 2.151 212.057541 0.414 221.023132 1.732 234.01857 0.578 248.034073 4.905 265.060791 1.62 END IONS BEGIN IONS TITLE=CCMSLIB00010137965 PEPMASS=432.155 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=MCE-DRUG NAME=PF-06459988 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](COc2nc(Nc3cn(C)nc3)nc3c2c(Cl)c[nH]3)[C@@H](OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 INCHIAUX=ODMXWZROLKITMS-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137965 SCANS=8241 55.017944 2.663 55.054272 0.998 82.065041 100.0 82.069824 1.799 82.073799 0.897 82.076523 0.979 83.048958 0.592 84.080635 1.986 85.064728 1.372 97.064537 0.76 108.080727 1.383 112.075844 0.79 114.091301 96.035004 114.098854 1.561 114.109901 0.78 119.085457 5.106 135.080521 2.368 136.075623 29.073999 136.087967 0.613 138.09169 0.971 139.0755 1.023 168.101913 91.703003 188.081909 7.269 225.12413 5.671 225.62558 1.413 248.032974 1.19 265.060028 22.198 277.060028 2.599 END IONS BEGIN IONS TITLE=CCMSLIB00010137966 PEPMASS=432.155 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=MCE-DRUG NAME=PF-06459988 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](COc2nc(Nc3cn(C)nc3)nc3c2c(Cl)c[nH]3)[C@@H](OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1 INCHIAUX=ODMXWZROLKITMS-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137966 SCANS=8242 55.018417 0.435 82.065071 33.832001 82.069717 0.553 114.091331 31.205 114.098976 0.565 119.08551 4.514 135.080475 1.237 136.075699 27.302 168.101974 100.0 168.135147 0.58 173.526215 0.728 188.082047 2.188 225.124283 8.202 225.625717 1.447 265.060211 16.205999 277.060059 2.372 432.154541 5.706 END IONS BEGIN IONS TITLE=CCMSLIB00010137967 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137967 SCANS=8243 41.038651 1.163 46.96822 5.552 57.069843 24.091999 64.978714 0.419 65.038567 2.179 77.038559 0.453 78.046364 0.518 89.038559 1.183 90.046379 0.757 91.054222 5.302 95.049118 1.991 96.012283 0.956 98.984146 2.384 105.033508 0.569 106.041313 1.221 107.004524 5.377 107.049072 0.479 109.02021 1.787 109.028313 0.283 117.033539 0.952 118.038918 0.245 118.041336 31.063 119.049149 3.817 122.999435 2.73 124.007256 9.466 124.970467 1.767 125.015083 0.677 129.044769 0.409 134.03627 1.653 134.999451 3.599 136.007294 1.13 137.015137 2.814 142.981049 2.187 149.703278 0.439 149.713303 0.748 149.715683 1.972 149.718689 0.781 149.721344 0.36 149.726364 0.537 152.002213 14.497 152.965378 0.75 153.010025 2.402 154.981033 0.328 159.080551 0.552 162.994415 7.232 163.030685 0.286 165.010117 5.201 169.96814 0.74 170.967468 0.471 170.976013 75.624001 170.984619 0.547 173.516617 0.52 173.518631 1.033 173.520767 0.253 173.522247 1.063 173.524887 1.204 173.527496 1.015 173.534195 0.55 179.997299 0.341 181.005051 1.843 182.976089 1.939 183.020706 7.247 188.986618 0.342 191.062225 0.379 198.970932 0.263 199.015594 9.434 200.994858 4.577 201.046463 0.539 216.981628 0.599 219.057114 0.397 226.966064 0.924 227.038818 1.493 244.976578 3.152 262.97052 0.553 262.987 100.0 262.999878 0.342 263.00354 0.59 263.019836 0.593 264.991058 0.249 280.997894 8.766 291.018494 1.208 309.029266 1.349 319.049744 22.302999 337.061493 1.349 347.081177 7.025 365.092621 1.396 375.112976 0.999 393.124451 1.184 505.249237 3.212 END IONS BEGIN IONS TITLE=CCMSLIB00010137968 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137968 SCANS=8244 57.069649 31.694 173.516617 1.972 173.518631 3.913 173.521576 4.004 173.527542 3.847 173.534195 2.083 262.987244 100.0 263.019836 2.248 280.998383 16.462 291.018555 2.868 309.029358 5.113 319.05014 26.176001 337.061768 5.111 347.082184 7.983 365.092621 5.289 375.112976 3.784 393.124451 4.486 505.249237 12.17 END IONS BEGIN IONS TITLE=CCMSLIB00010137969 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137969 SCANS=8245 57.069618 31.694 173.527542 3.847 262.987122 100.0 263.019836 2.248 280.99826 16.462 291.018555 2.868 309.029022 3.435 319.049927 26.176001 END IONS BEGIN IONS TITLE=CCMSLIB00010137970 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137970 SCANS=8246 173.516617 16.202999 173.519394 32.153 173.533661 16.305 505.249237 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137971 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137971 SCANS=8247 57.069752 35.651001 173.517548 10.997 173.521576 16.02 173.534714 8.336 262.987701 95.042999 280.998596 33.625 309.029602 20.458 319.050354 100.0 337.061768 20.448999 347.082184 31.941 365.092621 21.160999 375.112976 15.139 393.124451 17.951 END IONS BEGIN IONS TITLE=CCMSLIB00010137972 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137972 SCANS=8248 57.069599 31.694 173.527542 3.847 262.98703 100.0 263.019836 2.248 280.99826 16.462 291.018555 2.868 309.029022 3.435 319.049866 26.176001 END IONS BEGIN IONS TITLE=CCMSLIB00010137973 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137973 SCANS=8249 173.516617 40.183998 173.533661 40.437 505.250519 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137974 PEPMASS=505.248 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=MCE-DRUG NAME=126411-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137974 SCANS=8250 57.069756 25.054001 173.517548 26.714001 173.534714 20.247999 262.987976 73.219002 280.99881 34.615002 319.050446 100.0 347.081848 27.923 END IONS BEGIN IONS TITLE=CCMSLIB00010137980 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137980 SCANS=8256 41.038635 0.715 42.033787 1.251 44.979404 9.499 50.01516 0.809 51.022968 4.772 52.030827 0.382 53.038605 0.831 55.054123 4.378 56.049385 8.558 57.987156 0.205 62.015099 0.453 63.022926 14.755 65.038567 16.173 67.0541 0.805 68.979332 11.88 70.994942 0.555 74.015076 1.061 75.022919 2.691 76.030731 1.962 77.038551 8.747 78.046387 4.934 79.054192 10.727 81.987129 0.344 82.064911 0.467 84.080666 9.482 84.95961 0.566 86.015137 0.229 87.022903 1.305 89.038559 23.551001 89.04171 0.216 90.046387 0.282 91.048248 0.319 91.054192 33.264 91.05748 0.279 94.994987 0.709 95.049133 8.433 97.010635 0.582 98.015083 0.572 99.02282 0.211 100.030785 0.236 101.038498 0.272 102.046394 7.349 103.054222 13.45 103.056396 0.226 105.044731 1.432 105.069824 3.094 108.002792 1.239 110.015213 0.253 111.02298 0.266 113.038666 0.357 114.04641 0.58 115.045044 0.413 115.054222 100.0 115.056664 1.124 115.05896 0.779 116.062035 59.196999 116.064781 0.613 116.066872 0.381 116.07 0.33 117.069855 2.492 119.049103 0.223 119.085564 0.431 121.010643 1.022 122.015099 0.62 123.016083 0.282 123.026268 21.431999 123.029144 0.22 126.046371 2.923 127.054199 2.009 128.062027 29.368999 129.069839 16.075001 130.077606 1.113 131.085358 0.352 132.093262 0.603 134.01825 0.625 135.026291 1.647 137.038681 0.189 139.054245 0.903 141.069916 0.524 142.077728 1.441 143.085571 3.796 144.093384 6.745 146.018188 0.264 147.012787 0.488 147.019485 0.508 147.026337 66.195 147.033218 0.325 147.040451 0.358 148.034119 4.738 149.04213 0.794 149.710068 0.213 149.712234 0.382 149.713806 0.444 149.716263 0.948 149.719101 0.511 150.046494 1.916 151.054245 0.482 152.062103 4.848 161.042206 0.549 162.04982 0.269 163.057632 2.814 165.070053 0.317 173.517731 0.319 173.520462 0.412 173.524261 0.512 175.057907 0.883 178.07782 0.34 179.085709 0.376 184.034256 0.241 191.085449 0.901 197.042252 0.922 198.049667 0.274 206.109253 0.807 209.042328 0.243 210.050186 0.355 211.057938 5.465 213.073792 0.531 221.042358 0.259 223.057999 0.606 224.065872 1.257 225.073868 2.68 227.088882 0.506 237.073563 0.699 239.060791 0.324 239.089218 13.27 241.104935 0.494 255.120346 14.095 267.103485 0.371 267.106934 0.29 267.120453 59.664001 267.137421 0.425 284.147156 82.220001 END IONS BEGIN IONS TITLE=CCMSLIB00010137981 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137981 SCANS=8257 42.033787 1.522 44.979282 2.574 55.054123 5.325 56.049385 10.409 67.0541 0.98 79.054077 2.811 82.064911 0.568 84.080666 11.533 84.95961 0.688 91.048248 0.387 91.054092 11.97 103.054459 0.338 105.069748 3.486 115.045044 0.503 115.054176 12.993 116.061966 38.431999 116.07 0.402 117.069847 0.861 119.08567 0.45 123.016083 0.343 123.02623 19.316999 128.062012 3.686 129.069809 19.551001 130.077545 1.252 131.085266 0.428 134.01825 0.76 135.026306 1.492 141.06987 0.637 142.077713 1.752 143.085571 4.616 144.093384 8.204 147.012787 0.594 147.026306 20.648001 147.040451 0.435 148.034103 3.162 149.04213 0.965 161.042252 0.667 163.057663 3.138 173.517731 0.388 173.520462 0.502 173.524078 0.623 175.057983 1.074 191.084 0.34 197.042435 1.112 206.109268 0.925 210.050201 0.432 211.05806 6.647 213.073959 0.646 224.065964 1.349 225.073914 3.259 227.088882 0.616 237.073547 0.85 239.060791 0.394 239.089355 11.12 241.104935 0.601 255.120453 7.925 267.120575 41.016998 284.147156 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137982 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137982 SCANS=8258 55.05426 1.293 56.049496 3.771 84.080803 21.67 91.054253 13.244 105.069901 2.865 115.054314 9.565 116.062134 10.256 123.026344 6.911 129.069794 3.861 135.025848 0.961 143.085632 11.01 144.093475 12.006 147.026306 15.247 149.041962 1.086 163.057632 5.733 173.517731 0.947 175.057816 2.618 211.057892 6.025 213.073624 1.574 225.07399 3.338 227.088882 1.501 239.060791 0.961 239.089279 27.110001 241.104935 1.465 255.120422 19.320999 267.120575 100.0 284.147339 57.620998 END IONS BEGIN IONS TITLE=CCMSLIB00010137983 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137983 SCANS=8259 42.033798 3.96 44.979282 6.698 55.054119 13.855 56.049377 27.084 67.054062 2.549 79.054077 7.314 82.064903 1.479 84.080612 13.669 84.95961 1.79 91.048248 1.008 91.054077 17.351999 103.054459 0.881 105.069756 8.583 115.045013 1.308 115.054161 31.247 116.061958 100.0 116.07 1.045 117.069847 2.24 119.085739 1.077 123.016083 0.894 123.02623 50.264 128.062012 9.59 129.069824 50.873001 130.07756 2.599 134.01825 1.978 135.026474 3.882 141.06987 1.659 142.077637 4.559 143.085526 4.917 144.093445 6.076 147.012863 1.544 147.026337 43.243999 148.034088 8.228 149.042267 1.12 161.042175 1.11 163.057526 1.725 173.520462 1.305 173.523392 1.621 191.084 0.884 197.042572 2.893 206.109222 1.416 210.050201 1.124 211.058167 15.89 213.074707 1.1 224.066101 3.511 225.073975 6.791 237.073364 1.03 239.089737 2.254 267.121918 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010137984 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137984 SCANS=8260 56.049545 0.522 84.080688 5.174 91.054047 1.02 115.054314 0.657 116.062355 0.62 123.026482 0.596 143.08551 2.308 144.093231 1.904 147.026535 1.204 163.057846 0.592 173.524841 0.55 175.058441 0.725 211.057831 0.738 239.089005 3.216 255.120438 6.696 267.120422 32.18 284.147125 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137985 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137985 SCANS=8261 42.03376 2.774 55.0541 9.489 56.049366 26.232 67.054161 2.065 82.064919 1.714 84.080582 39.423 84.95961 2.137 91.054024 40.917 105.069695 11.916 115.045082 1.586 115.054138 44.412998 116.061935 100.0 119.085617 1.539 123.026207 55.762001 128.062027 6.292 129.069794 37.811001 130.07753 4.279 131.085266 1.464 135.02623 3.96 142.077805 4.558 143.085541 15.78 144.093353 28.042999 147.012711 1.822 147.026276 70.581001 147.040451 1.488 148.034149 7.524 149.04216 3.3 161.042313 2.281 163.057693 10.726 175.057739 2.176 197.042175 2.136 206.109299 3.162 211.058029 22.722 213.073792 1.948 224.065643 2.122 225.073837 11.142 237.073639 2.907 239.089539 29.504 255.120667 5.224 267.121002 27.395 284.148865 2.83 END IONS BEGIN IONS TITLE=CCMSLIB00010137986 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137986 SCANS=8262 42.033775 3.944 44.979286 6.541 55.054131 15.106 56.049381 27.607 67.054092 3.114 79.054115 6.906 82.064926 1.412 84.08062 13.223 91.04866 1.249 91.05407 19.944 103.054459 1.266 105.06974 9.524 115.054169 32.339001 116.061974 100.0 117.069901 2.415 119.085655 1.549 123.016083 1.285 123.026237 47.195999 128.061966 7.952 129.069839 51.535 130.077499 2.919 134.018188 1.693 135.02652 3.735 141.069443 1.877 142.077652 4.765 143.085495 5.019 144.093369 6.504 147.026321 41.699001 148.034149 7.5 149.042267 1.61 163.057724 2.414 173.523392 2.33 191.084 1.27 197.043076 1.898 206.109528 2.036 211.058121 16.311001 224.066345 2.593 225.074249 8.674 239.08963 2.172 END IONS BEGIN IONS TITLE=CCMSLIB00010137987 PEPMASS=284.147 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=MCE-DRUG NAME=TEDATIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137987 SCANS=8263 56.049511 0.562 84.080559 5.099 91.053917 1.099 143.085281 1.907 144.093109 1.688 147.026382 1.095 163.058044 0.576 173.524841 0.592 211.05777 0.691 239.088821 3.153 255.120346 6.975 267.120392 34.671001 284.147095 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137988 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137988 SCANS=8264 41.038647 2.003 42.033882 0.589 43.017902 3.165 43.054295 2.193 44.049572 0.451 51.022976 1.089 53.038673 0.471 55.017838 0.625 55.054249 2.53 56.049454 22.173 58.06498 4.16 60.080635 0.701 63.022915 1.362 65.038559 11.445 67.054192 5.274 69.069817 0.376 72.080544 11.072 74.059906 7.007 76.030739 0.401 77.038528 2.858 78.046318 0.474 79.054176 8.094 81.069847 1.185 83.049072 0.932 86.096382 0.841 89.038506 1.127 91.054192 24.658001 92.061981 0.909 93.069855 0.806 95.049103 3.174 98.096306 10.964 100.112129 0.912 102.046417 0.817 103.054184 2.296 104.061935 0.615 105.044647 0.653 105.069832 5.935 107.049103 4.493 107.085464 5.174 109.064705 1.754 109.101143 1.828 115.054214 5.185 116.106911 31.309 117.069824 1.116 119.060242 0.665 119.085472 2.834 121.064835 0.843 121.101105 0.704 122.072571 3.127 123.08049 0.43 126.046516 0.494 128.061951 1.074 129.069901 2.332 130.077667 2.043 131.049042 0.875 132.056976 1.054 133.064758 1.747 135.080383 13.868 135.116776 1.493 137.096085 7.922 143.085464 0.412 145.101166 3.075 147.080444 0.637 148.088287 0.621 149.096176 1.481 149.704178 0.389 149.708694 0.903 149.712341 0.772 149.715897 1.43 149.719025 0.7 149.722382 0.908 149.727524 0.379 149.729645 0.536 153.090942 2.82 157.064667 0.429 158.072647 1.038 159.044205 0.386 159.080551 0.574 160.05217 0.429 161.059738 13.555 161.09584 0.848 163.086685 1.053 163.11171 2.299 164.083405 0.391 165.091049 44.423 173.096237 2.112 173.522263 0.962 173.524948 0.969 173.52803 0.966 175.075485 6.852 176.083328 23.615 191.10672 31.52 207.101868 4.024 209.118027 1.075 233.117813 12.74 233.143738 0.736 268.155182 5.051 310.168945 1.419 310.202301 100.0 310.243103 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010137989 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137989 SCANS=8265 56.049324 11.452 58.064938 4.16 60.080635 0.701 72.080528 11.072 74.059792 7.007 86.096382 0.841 98.096207 10.067 100.112129 0.912 107.085281 0.837 116.106789 21.559 135.080307 4.195 137.096054 0.966 145.10112 1.024 149.096283 1.215 153.09079 1.388 161.095688 0.848 163.111633 1.081 165.091125 5.464 173.096268 1.2 173.521774 0.962 173.524063 0.84 173.52803 0.966 176.083206 2.194 191.106781 13.255 207.101868 4.024 209.118027 1.075 233.117859 12.74 233.143738 0.736 268.155182 5.051 310.168945 1.419 310.202301 100.0 310.243103 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010137990 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137990 SCANS=8266 56.04932 31.976999 58.064915 18.030001 72.080536 68.396004 74.059792 37.386002 98.096214 56.935001 116.106812 100.0 135.080292 6.506 165.091034 14.71 173.5289 7.455 191.106903 92.963997 207.102188 19.945 233.118042 38.527 268.15509 10.066 310.202667 74.908997 END IONS BEGIN IONS TITLE=CCMSLIB00010137991 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137991 SCANS=8267 56.049316 100.0 58.064941 36.037998 72.080498 46.251999 74.059799 42.888 98.096176 15.944 100.112129 7.966 107.085281 7.308 116.106674 20.844999 135.080338 36.631001 137.096054 8.434 145.10112 8.942 149.096283 10.41 153.090515 12.117 163.111725 8.53 165.090958 39.646 173.096344 10.474 173.524063 7.336 176.083206 19.153999 191.106705 26.879 END IONS BEGIN IONS TITLE=CCMSLIB00010137992 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137992 SCANS=8268 56.049377 2.821 58.064953 1.679 60.080635 0.701 72.080559 11.072 74.059837 4.375 86.096382 0.841 98.096207 10.067 116.106804 21.559 165.091705 0.811 173.5271 0.908 191.10675 13.255 207.101685 4.024 209.118027 1.075 233.117798 12.74 233.143738 0.736 268.155182 5.051 310.168945 1.419 310.202271 100.0 310.243103 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010137993 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137993 SCANS=8269 56.04932 100.0 58.064941 39.972 72.080498 87.524002 74.059769 67.328003 98.096191 53.964001 116.106743 79.640999 135.080231 16.063 149.096298 11.676 153.09111 11.974 161.095688 8.145 163.111557 10.391 165.091202 52.509998 173.096191 11.168 173.521774 9.246 176.083191 12.694 191.106705 93.727997 207.10173 7.55 233.117752 11.846 END IONS BEGIN IONS TITLE=CCMSLIB00010137994 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137994 SCANS=8270 56.049355 100.0 58.065002 38.089001 72.080544 47.07 74.059868 45.599998 98.096298 14.942 100.112129 8.469 116.106667 19.756001 135.080444 36.794998 137.096054 8.967 145.101212 9.433 149.096558 7.177 153.09053 9.278 163.111679 9.07 165.09111 31.393999 173.096329 7.191 173.524063 7.8 176.083664 19.635 191.106781 26.143999 END IONS BEGIN IONS TITLE=CCMSLIB00010137995 PEPMASS=310.201 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=MCE-DRUG NAME=Metipranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137995 SCANS=8271 56.049377 2.821 58.064953 1.679 60.080635 0.701 72.080589 11.072 74.059837 4.375 86.096382 0.841 98.096268 10.067 116.106865 21.559 165.091705 0.811 173.526367 0.908 191.106857 13.255 207.101685 4.024 209.118027 1.075 233.11795 12.74 233.143738 0.736 268.155365 5.051 310.168945 1.419 310.202423 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010137996 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137996 SCANS=8272 41.03867 0.125 42.033901 2.461 43.352501 0.446 43.354862 0.317 50.015141 1.022 51.022961 19.500999 52.018211 4.654 52.030796 0.106 53.00222 0.252 53.013496 0.192 53.038605 2.173 57.013496 0.234 61.010593 0.468 63.022919 0.449 64.018234 0.169 65.03862 0.13 66.033813 0.2 67.029037 0.266 67.032906 0.22 67.054161 0.185 69.044701 6.717 71.02916 0.167 74.015053 0.899 75.022888 8.873 76.030708 0.602 77.038536 29.882 77.040764 0.487 78.033798 0.305 79.029037 8.005 80.036873 0.133 80.049355 0.147 81.033478 0.121 81.044647 0.287 83.029137 0.302 83.060326 1.236 91.029022 0.321 91.054207 0.509 92.049461 0.738 93.03344 0.199 93.044708 0.181 94.065102 0.128 95.029137 1.344 95.04911 28.222 95.052086 0.406 95.060333 0.153 96.036964 0.331 96.055588 5.066 97.039604 8.706 97.0448 3.022 101.038567 0.668 102.046371 2.87 103.050026 0.132 103.054184 68.513 103.057312 0.85 103.060387 1.006 103.070122 0.519 104.049492 0.174 105.044708 4.846 106.052498 0.648 107.060364 0.942 108.05558 0.614 113.039703 2.65 115.029121 0.149 116.049385 0.128 117.04464 0.309 118.052505 0.388 118.065163 0.227 119.049095 0.915 119.060364 12.425 120.055611 0.304 121.044785 1.915 121.05085 0.697 123.035263 1.872 123.039223 0.484 123.050529 0.12 123.05529 0.222 123.060364 100.0 123.062592 0.949 123.065666 0.628 123.068642 1.925 123.076889 0.811 123.081337 0.851 123.08728 0.349 129.044693 1.648 130.039963 0.267 131.047806 0.754 131.060303 0.32 132.055603 2.62 133.063354 1.725 135.055313 0.213 143.047821 0.186 143.060257 0.262 144.055618 0.978 145.050888 0.397 145.063431 0.898 146.071274 7.524 147.055222 0.155 147.078964 0.184 148.086884 0.401 149.714676 0.554 149.717804 0.436 156.055573 3.693 157.063416 0.673 158.058685 7.729 158.071259 0.326 159.066559 0.337 160.0504 0.178 162.090042 0.85 168.055725 0.148 169.050995 0.355 170.071381 0.936 171.066605 0.478 172.074463 1.162 173.082291 22.035999 173.085754 0.292 173.51767 0.278 173.521637 0.232 173.523865 0.435 173.526642 0.149 173.53009 0.253 174.066284 0.307 180.055679 0.222 181.063492 0.207 182.058792 0.472 182.071564 0.158 183.066696 2.311 184.074478 0.337 185.082275 0.349 186.090118 0.176 188.093277 0.205 189.101059 1.064 195.066559 0.369 196.061813 0.192 196.074417 0.176 197.082214 1.222 198.077499 0.231 199.085358 0.205 199.098007 0.162 200.093185 3.998 201.077469 0.376 207.06662 0.329 208.061813 0.151 208.074463 0.285 209.069748 0.652 210.077682 1.085 211.08548 0.924 212.093292 0.306 213.101196 0.616 214.108871 0.423 215.104355 0.471 222.077698 0.261 223.085449 0.499 224.093338 3.198 226.096481 0.118 226.1091 0.349 227.104202 0.419 228.11203 0.155 234.077545 0.144 235.0728 0.28 236.08075 0.295 239.104202 0.988 241.119858 3.994 251.104156 18.413 252.099365 0.221 253.107254 0.167 266.115021 1.236 267.121643 0.338 268.108948 0.162 268.1138 0.7 268.117096 0.565 268.130615 97.809998 268.144287 0.398 268.147614 0.621 268.152649 0.279 268.156982 0.17 268.19751 0.493 390.183777 22.128 END IONS BEGIN IONS TITLE=CCMSLIB00010137997 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137997 SCANS=8273 43.352501 0.446 43.354862 0.317 51.023129 0.337 52.018276 0.483 61.010593 0.468 69.044693 1.661 77.038559 0.584 79.029205 0.293 95.04908 3.629 96.055565 3.077 97.039589 3.207 102.046326 0.559 103.054192 54.002998 103.060776 1.006 103.070122 0.519 105.044708 1.294 107.06041 0.367 119.06041 1.233 123.039223 0.484 123.060326 100.0 123.068634 1.925 123.076889 0.811 123.081337 0.851 123.08728 0.349 132.055496 0.521 133.062927 0.295 146.071289 1.984 149.714417 0.257 156.055481 0.465 158.058578 1.179 173.082336 10.677 173.51767 0.278 173.523407 0.376 173.53009 0.253 183.066971 0.545 189.101135 0.604 197.082352 0.515 200.093155 2.267 201.077866 0.291 210.077835 0.905 211.085495 0.583 213.101288 0.442 224.093384 2.389 226.109222 0.324 227.104141 0.269 239.104233 0.362 241.119766 1.541 251.104141 9.382 266.115021 1.236 267.121643 0.338 268.130585 61.009998 268.19751 0.493 390.183777 22.128 END IONS BEGIN IONS TITLE=CCMSLIB00010137998 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137998 SCANS=8274 51.023129 0.402 52.018276 0.576 61.010593 0.558 69.044693 1.982 77.038559 0.697 79.029205 0.349 95.04908 4.329 96.055565 3.671 97.039589 3.826 102.046326 0.667 103.054192 64.429001 103.060776 1.2 103.070122 0.62 105.044708 1.544 107.06041 0.438 119.06041 1.471 123.06041 100.0 123.077133 0.673 123.081543 0.912 132.055496 0.622 133.062927 0.352 146.071289 2.366 156.055481 0.554 158.058578 1.406 173.082336 12.738 173.51767 0.332 183.066971 0.65 189.101135 0.72 197.082352 0.614 200.093155 2.705 201.077866 0.347 210.077835 1.08 211.085495 0.696 213.101288 0.528 224.093384 2.851 226.109222 0.386 227.104141 0.321 239.104233 0.432 241.119766 1.839 251.104156 11.193 266.115204 1.475 268.130737 12.221 END IONS BEGIN IONS TITLE=CCMSLIB00010137999 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010137999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010137999 SCANS=8275 103.054146 2.298 123.039223 0.484 123.060249 100.0 123.068634 1.925 123.076721 0.811 123.081146 0.851 123.08728 0.349 173.523407 0.376 251.103912 0.497 266.114044 0.233 267.121643 0.338 268.130432 61.009998 268.197113 0.493 390.183319 4.039 END IONS BEGIN IONS TITLE=CCMSLIB00010138000 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138000 SCANS=8276 43.352501 1.264 43.354862 0.898 123.060364 93.917999 149.714417 0.728 173.53009 0.717 268.130768 100.0 268.198303 0.714 390.183868 62.705002 END IONS BEGIN IONS TITLE=CCMSLIB00010138001 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138001 SCANS=8277 43.017883 2.024 45.033356 2.547 45.24379 0.882 45.246326 1.27 73.064499 19.087999 149.707184 0.526 149.713516 0.417 149.715759 2.017 149.718277 0.681 149.721893 0.716 149.729691 0.471 166.065155 0.303 171.079193 0.724 173.518036 0.805 173.521866 0.989 173.52449 1.051 173.526794 0.297 178.052719 1.757 179.060516 0.463 180.068665 0.305 185.058502 0.665 191.060547 0.795 192.068375 0.673 193.076172 0.606 194.083969 0.299 198.066437 0.671 199.074097 6.296 204.068405 0.324 205.06369 0.324 205.076324 0.775 206.071503 1.043 207.079391 0.422 208.076233 0.375 209.094833 0.471 218.071609 0.89 219.079376 1.11 219.092087 0.299 220.063339 0.997 220.087173 3.352 220.099548 0.599 221.095016 0.884 222.102707 0.415 223.074356 0.429 224.082214 0.646 225.089813 0.325 230.071579 0.472 231.063889 0.308 231.079651 0.303 232.074646 1.813 232.087158 0.588 233.05864 0.436 233.082565 0.368 233.094864 0.383 233.107834 0.635 234.066452 1.251 234.09024 0.678 234.102936 0.842 235.074341 1.378 235.086716 1.133 236.082077 1.305 244.087189 0.548 245.082535 0.533 245.095078 0.291 246.066406 0.556 246.089966 0.329 246.102814 0.722 247.086731 0.421 247.098007 1.541 247.110687 0.457 248.082031 10.137 248.105728 0.941 248.118362 0.465 249.089844 23.517 249.113708 0.51 250.085144 0.553 250.097717 3.684 259.061615 0.664 259.110779 0.306 260.069489 2.147 260.082031 0.403 260.118378 0.631 261.077209 7.558 261.089264 0.307 262.085052 5.196 262.097778 0.605 262.133881 0.497 263.105438 0.762 264.113342 1.836 273.113678 0.338 274.097748 1.155 274.121246 0.334 275.093079 29.292 275.106537 0.421 276.10083 20.773001 276.113678 0.77 277.084686 0.397 277.108673 2.292 285.077637 0.354 287.093292 1.157 289.072235 0.523 289.108704 1.192 290.116669 0.299 290.128662 0.454 291.124542 1.181 301.108673 3.811 302.116669 1.146 303.08783 0.69 304.095642 2.112 305.103394 0.474 308.090851 0.391 315.124237 0.669 316.131561 0.322 317.103607 0.644 317.139893 20.861 318.110901 0.596 319.096893 0.673 319.101471 0.436 319.110992 1.185 319.11911 100.0 319.141022 0.589 320.126984 3.866 333.134949 1.758 334.143066 0.712 335.104675 0.594 335.112305 1.262 335.126587 0.429 335.138275 0.319 335.150513 90.689003 349.166473 1.363 357.171417 1.191 359.150513 1.98 375.18219 3.141 407.208344 58.091 END IONS BEGIN IONS TITLE=CCMSLIB00010138002 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138002 SCANS=8278 43.017708 1.209 45.033356 2.809 45.24379 0.973 45.246326 1.401 73.064499 21.048 173.518036 0.888 173.521667 1.091 277.108673 2.527 317.140289 7.927 319.119476 42.784 320.127106 4.263 333.13504 1.939 334.14389 0.785 335.104675 0.655 335.112305 1.391 335.150879 100.0 349.166473 1.503 357.171417 1.313 359.15097 1.807 375.18277 2.654 407.208344 64.055 END IONS BEGIN IONS TITLE=CCMSLIB00010138003 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138003 SCANS=8279 43.017708 1.948 45.033329 4.524 73.064476 33.896999 173.521133 1.757 277.108673 4.07 317.140106 12.767 319.119385 68.903999 320.126892 6.865 333.13504 3.122 334.143921 1.265 335.150665 100.0 349.167267 1.433 359.15097 2.911 375.181763 1.326 END IONS BEGIN IONS TITLE=CCMSLIB00010138004 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138004 SCANS=8280 45.24379 1.518 45.246326 2.187 173.518036 1.386 335.15033 2.838 407.208191 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138005 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138005 SCANS=8281 45.033424 1.042 73.064545 12.49 173.519699 0.949 173.522202 1.073 317.141113 1.678 319.120239 4.848 320.127777 1.311 334.14386 0.75 335.104675 0.655 335.112305 1.391 335.151001 100.0 349.165985 1.503 357.171417 1.313 375.183075 2.654 407.20932 10.745 END IONS BEGIN IONS TITLE=CCMSLIB00010138006 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138006 SCANS=8282 43.017708 1.948 45.033329 4.524 73.064491 33.896999 173.521133 1.757 277.108673 4.07 317.140259 12.767 319.119476 68.903999 320.126892 6.865 333.13504 3.122 334.143921 1.265 335.150726 100.0 349.167267 1.433 359.15097 2.911 375.181763 1.326 END IONS BEGIN IONS TITLE=CCMSLIB00010138007 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138007 SCANS=8283 45.24379 1.518 45.246326 2.187 173.518036 1.386 335.15033 2.838 407.208191 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138008 PEPMASS=407.208 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=MCE-DRUG NAME=Samotolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1 INCHIAUX=ACCFLVVUVBJNGT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138008 SCANS=8284 45.033424 1.042 73.064568 12.49 173.522202 1.073 317.141113 1.678 319.120178 4.848 320.127777 1.311 334.14386 0.75 335.112305 1.391 335.151062 100.0 349.165985 1.503 357.171417 1.313 375.183075 2.654 407.209381 10.745 END IONS BEGIN IONS TITLE=CCMSLIB00010138017 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=MCE-DRUG NAME=edrophonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(C)c1cc(O)ccc1 INCHI=InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 INCHIAUX=VWLHWLSRQJQWRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138017 SCANS=8293 41.529339 0.074 41.531422 0.129 42.033909 2.127 43.017918 0.151 43.04174 0.136 44.049515 1.628 46.99493 0.17 50.015141 0.124 51.022968 0.855 53.002235 0.172 53.038628 0.444 54.010059 0.064 54.033905 0.052 54.046444 0.096 55.017879 0.727 55.041676 0.258 55.054237 0.046 56.04958 0.055 57.934738 0.505 61.010426 0.135 62.018337 0.211 62.989746 0.513 63.022945 0.075 65.038567 25.473 65.040581 0.233 66.046394 4.022 67.041649 0.076 67.054222 0.817 68.0131 0.073 68.049484 0.162 69.033463 0.08 70.065086 0.433 72.044365 0.219 77.038567 0.24 78.013237 0.523 78.046455 0.052 79.017845 0.212 79.020988 0.379 79.054222 0.729 80.049454 0.573 80.062042 0.119 81.03347 0.834 81.057297 0.176 81.069862 0.459 82.02874 0.506 82.041313 0.618 82.065063 0.121 84.08078 0.046 89.038551 0.138 90.046387 0.19 91.054222 6.68 91.057663 0.07 92.049477 0.539 93.033501 0.413 93.057304 1.219 94.041306 13.566 94.044182 0.197 94.065102 0.742 95.049126 2.692 95.072937 0.272 96.080795 0.201 98.06002 0.067 104.049438 0.08 105.044716 0.233 106.065125 0.404 107.049149 1.492 107.073021 0.093 108.044403 1.176 108.056953 1.556 108.080765 0.709 109.052246 0.942 109.064827 0.546 109.088448 0.054 110.060059 0.195 110.096382 0.221 111.044052 7.488 111.046074 0.085 116.049492 0.089 117.05732 0.618 118.065155 0.817 119.049225 0.216 119.07299 0.296 120.044395 9.209 120.046852 0.075 120.080765 0.376 121.039658 1.588 121.052223 13.831 121.05442 0.14 121.057388 0.113 121.08857 0.204 122.060028 6.803 122.062202 0.127 123.067818 8.29 123.070023 0.109 123.990944 0.085 124.991478 0.301 133.996368 0.121 134.060089 1.653 135.067917 0.519 136.051025 0.249 136.055542 0.06 136.060638 0.071 136.065033 0.106 136.069534 0.534 136.075699 100.0 136.078293 1.26 136.081284 0.852 136.084793 0.855 136.08757 0.132 136.094101 0.409 136.097382 0.051 136.09996 0.369 136.107254 0.14 137.058624 0.242 137.073761 0.111 137.077225 0.368 137.083496 57.953999 137.086212 0.056 137.088531 0.462 137.091934 0.877 137.095779 0.094 137.102997 0.4 137.108109 0.365 137.115036 0.13 137.92807 0.099 138.091309 19.886999 138.096191 0.152 138.100769 0.237 138.935715 0.114 149.716644 0.125 150.091339 0.084 151.099136 1.039 152.951401 0.162 153.959351 0.444 166.089569 0.435 166.096268 0.283 166.122787 61.374001 166.149094 0.354 166.155701 0.443 166.16539 0.163 170.962769 0.119 173.516006 0.101 END IONS BEGIN IONS TITLE=CCMSLIB00010138018 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=MCE-DRUG NAME=edrophonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(C)c1cc(O)ccc1 INCHI=InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 INCHIAUX=VWLHWLSRQJQWRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138018 SCANS=8294 41.529339 0.121 41.531422 0.21 42.033783 0.289 44.049416 2.094 46.99493 0.277 57.93465 0.822 61.010426 0.22 62.018337 0.344 62.989746 0.836 65.038483 0.592 70.065018 0.369 78.013237 0.852 79.020988 0.617 91.054062 0.993 94.041138 1.43 94.064911 0.289 95.049004 0.675 96.080887 0.193 107.049103 0.407 108.044342 0.169 108.056778 0.744 108.080521 0.269 110.096382 0.242 111.044113 0.173 120.044991 0.189 120.080688 0.369 121.052162 1.021 122.059944 3.598 123.067757 4.961 123.990944 0.139 124.991478 0.491 133.996368 0.197 134.059982 0.397 136.051025 0.405 136.075607 77.598 136.085205 1.394 136.094376 0.666 136.09996 0.601 136.107254 0.228 137.058624 0.395 137.083466 72.072998 137.092087 1.429 137.102997 0.651 137.108109 0.595 137.115036 0.212 138.091278 20.618 138.100769 0.386 138.935715 0.186 151.099152 1.693 152.951401 0.264 153.959351 0.723 166.089569 0.708 166.096268 0.461 166.122787 100.0 166.149094 0.576 166.155701 0.722 166.16539 0.265 170.962769 0.195 173.516006 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010138019 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=MCE-DRUG NAME=edrophonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(C)c1cc(O)ccc1 INCHI=InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 INCHIAUX=VWLHWLSRQJQWRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138019 SCANS=8295 42.033783 0.372 44.049423 2.699 46.994926 0.356 57.934643 1.059 62.018394 0.278 62.989792 0.973 65.038483 0.763 70.065018 0.476 78.013458 0.243 91.054077 1.28 94.04113 1.842 94.064911 0.372 95.048927 0.87 96.080887 0.249 107.049103 0.525 108.044342 0.218 108.056778 0.959 108.080521 0.347 110.096451 0.252 111.044113 0.223 120.044991 0.244 120.080643 0.457 121.052162 1.315 122.059959 4.637 123.067764 6.393 134.059982 0.511 136.050919 0.523 136.075607 100.0 136.085236 1.796 136.094376 0.858 136.099899 0.774 136.107254 0.294 137.083481 32.516998 138.091278 4.617 138.935898 0.236 153.959396 0.217 173.516006 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010138020 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=MCE-DRUG NAME=edrophonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(C)c1cc(O)ccc1 INCHI=InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 INCHIAUX=VWLHWLSRQJQWRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138020 SCANS=8296 41.529339 0.121 41.531422 0.21 62.989689 0.358 78.013191 0.852 79.02095 0.617 123.990944 0.139 124.991478 0.491 133.996368 0.197 136.075775 1.703 137.083527 19.934999 138.091293 20.618 138.100677 0.386 151.099167 1.647 152.951401 0.264 153.959412 0.591 166.089569 0.708 166.096268 0.461 166.122787 100.0 166.149094 0.576 166.155701 0.722 166.16539 0.265 170.962769 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010138021 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=MCE-DRUG NAME=edrophonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(C)c1cc(O)ccc1 INCHI=InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 INCHIAUX=VWLHWLSRQJQWRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138021 SCANS=8297 44.049408 2.023 46.994934 0.237 57.934662 0.555 61.010426 0.306 62.018299 0.478 62.989727 1.16 78.013229 0.785 79.021126 0.251 91.053955 0.23 94.041191 0.39 95.049271 0.251 108.05677 0.79 110.096329 0.335 120.080727 0.512 122.059891 1.276 123.067749 6.357 136.051224 0.327 136.075607 54.418999 136.085144 1.064 136.100082 0.456 137.058624 0.548 137.083435 100.0 137.092087 1.983 137.102997 0.904 137.108109 0.825 137.115036 0.294 138.091248 24.646999 138.100891 0.409 138.935547 0.258 151.099152 2.349 153.95929 1.003 166.122772 4.96 END IONS BEGIN IONS TITLE=CCMSLIB00010138027 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138027 SCANS=8303 41.038551 2.989 42.033882 3.186 43.054131 1.973 50.015148 1.376 51.022957 28.962 51.025665 0.183 52.018208 0.931 52.030781 1.688 53.038589 0.326 54.010017 0.069 54.033855 0.152 55.017838 0.13 56.049465 2.574 58.064995 0.14 59.023918 0.632 59.060131 0.391 60.080669 0.189 64.018173 0.253 65.038513 1.632 66.033783 4.837 67.017776 0.219 67.02906 0.088 67.04158 0.174 68.013077 0.134 73.075775 1.283 76.018143 0.299 77.025986 0.13 78.03376 32.512001 78.035927 0.57 78.038628 0.603 78.041756 0.461 78.043991 0.26 79.04155 39.514 79.043716 0.434 79.046562 0.919 79.049706 0.651 79.052071 0.373 80.049294 9.414 80.055084 0.148 80.057648 0.14 82.028717 0.447 84.044357 0.206 92.036858 0.34 92.049377 1.626 93.044693 9.912 94.028709 0.275 94.052498 0.238 95.060226 0.542 96.044334 1.415 101.003113 0.299 101.070793 2.205 102.006386 0.241 105.044601 0.47 106.020554 0.165 106.028664 9.091 107.036514 5.126 108.04422 3.08 109.043648 0.142 109.052048 4.513 109.063324 0.211 111.031425 1.084 119.024002 0.136 119.060364 0.115 120.055611 10.081 120.057831 0.114 121.028427 0.162 121.034439 0.68 121.039597 100.0 121.043167 1.036 121.044754 0.138 121.047615 0.824 121.055305 0.572 121.059998 0.497 123.055153 3.854 136.050507 0.844 136.075592 0.342 137.034515 0.552 137.05835 13.548 137.060959 0.074 137.06842 0.152 138.059891 0.284 138.062653 0.098 138.066147 87.662003 138.072449 0.504 138.076309 1.414 138.090973 0.686 138.098465 0.225 151.099182 0.191 152.118439 0.178 180.076141 0.293 180.113449 48.077 END IONS BEGIN IONS TITLE=CCMSLIB00010138028 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138028 SCANS=8304 41.038509 3.41 42.033764 1.291 43.054131 2.25 50.015038 0.278 51.02282 7.407 51.025665 0.209 52.018055 0.262 52.030621 0.357 53.038494 0.352 56.049328 2.041 58.064995 0.159 59.023804 0.721 59.060131 0.446 60.080669 0.215 65.038391 1.605 66.033623 3.403 67.017609 0.216 67.041512 0.198 73.075775 1.463 78.033615 30.902 78.038628 0.688 78.041756 0.526 78.043991 0.296 79.041435 45.075001 79.046562 1.048 79.049706 0.743 79.052071 0.425 80.049217 10.739 80.055084 0.169 80.057648 0.16 92.04924 1.855 93.044525 9.668 94.028625 0.28 94.052414 0.256 95.060226 0.619 96.044189 1.614 101.003113 0.341 101.070793 2.516 102.006386 0.275 105.044525 0.536 106.020554 0.188 106.028534 8.678 107.036385 3.022 108.044205 3.514 109.043648 0.162 109.052032 5.148 109.06308 0.2 111.031319 1.183 120.055504 8.985 121.028427 0.184 121.039474 63.519001 121.048172 0.939 121.055183 0.653 121.059998 0.567 123.05513 4.397 136.0504 0.621 136.075516 0.39 137.034454 0.63 137.058319 15.455 137.06842 0.174 138.066116 100.0 138.076324 1.613 138.090973 0.783 138.098465 0.257 151.099182 0.218 152.118439 0.203 180.076141 0.335 180.113449 54.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010138029 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138029 SCANS=8305 41.038517 7.564 42.033764 2.865 43.054153 4.992 50.015038 0.616 51.022816 16.431 51.025665 0.463 52.018055 0.581 52.030621 0.792 53.038494 0.781 56.049339 4.528 59.023804 0.96 59.060131 0.99 65.038391 3.562 66.033623 7.549 67.017609 0.479 67.041512 0.44 73.075912 0.885 78.033615 68.556 78.038628 1.527 78.041756 1.168 78.043991 0.657 79.041435 100.0 79.046562 2.325 79.049706 1.647 79.052071 0.943 80.04924 23.823 80.057648 0.355 92.049263 3.47 93.044525 21.448 94.028625 0.62 94.052414 0.569 95.060226 1.372 96.044167 3.58 105.044525 1.19 106.020554 0.417 106.028542 15.737 107.036392 6.703 108.044212 7.795 109.052048 3.046 109.06308 0.444 111.031342 2.625 120.055511 9.262 121.039482 65.545998 121.048126 1.015 123.055145 1.89 136.050568 1.377 136.075516 0.865 137.034454 1.397 137.058304 5.422 138.066116 5.871 END IONS BEGIN IONS TITLE=CCMSLIB00010138030 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138030 SCANS=8306 41.038486 1.699 43.0541 2.605 51.023052 0.217 56.04929 1.481 58.064995 0.211 59.023804 0.953 60.08075 0.22 65.038368 0.251 73.075737 1.935 78.0336 5.299 79.041435 7.674 80.049194 12.131 92.049202 2.453 93.044518 1.367 95.060234 0.329 96.044395 0.241 101.070755 1.733 106.028519 11.476 107.036354 3.209 108.044197 2.334 109.043648 0.214 109.052017 6.808 111.031158 0.242 120.055481 11.881 121.028427 0.244 121.039452 83.994003 121.04818 1.242 121.055183 0.863 121.059998 0.75 123.055099 5.814 136.049896 0.285 137.058289 20.437 137.06842 0.23 138.066086 100.0 138.076324 1.588 138.090958 0.771 138.098389 0.34 151.099182 0.288 152.118164 0.268 180.113419 15.24 END IONS BEGIN IONS TITLE=CCMSLIB00010138031 PEPMASS=180.113 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=MCE-DRUG NAME=iproniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NNC(=O)c1ccncc1 INCHI=InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NYMGNSNKLVNMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138031 SCANS=8307 41.038502 0.386 43.054161 0.407 56.049362 0.477 60.080608 0.215 73.075768 1.131 78.033745 0.552 79.041626 0.968 80.049225 6.534 80.055084 0.169 92.049339 0.472 101.003113 0.341 101.070816 2.516 102.006386 0.275 106.028572 2.688 107.036469 0.667 108.044205 0.854 109.052063 3.081 120.055573 2.838 121.03952 34.921001 121.048195 0.581 123.055153 4.011 137.05838 6.792 138.066147 100.0 138.076324 1.613 138.090988 0.783 138.098541 0.256 152.118759 0.175 180.076141 0.335 180.113449 54.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010138037 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138037 SCANS=8313 41.038643 5.514 42.033897 0.487 43.041721 0.307 44.049408 2.538 44.97937 1.062 45.987232 0.598 46.02882 0.197 46.982441 0.109 46.99509 0.115 47.99025 6.454 50.005943 0.12 53.013443 0.247 53.038616 0.323 54.033836 5.562 55.054226 14.202 56.049431 100.0 56.052292 1.28 56.055695 0.594 57.033524 0.148 57.069885 19.643999 58.994881 1.699 61.010433 0.703 62.005985 0.12 62.98988 8.86 66.000755 4.829 72.044022 1.927 74.023529 20.42 74.026085 0.253 74.059845 12.404 74.064835 0.334 79.020927 0.412 84.044289 6.772 85.01062 0.412 85.02829 1.398 86.005661 1.126 86.989777 0.426 87.026207 2.699 88.02124 1.995 100.038971 2.207 102.054733 66.434998 102.058884 0.45 102.062607 1.052 102.066795 1.12 102.070198 0.681 102.074692 0.253 104.016205 1.871 105.03669 3.112 113.016685 0.112 118.049515 0.794 122.063164 24.648001 122.072464 0.377 132.011108 0.562 133.067886 0.568 137.954285 0.238 149.713776 0.164 149.716721 0.44 150.021729 1.861 173.525513 0.188 187.089996 0.157 188.074356 0.101 205.100662 2.02 223.111511 20.375999 END IONS BEGIN IONS TITLE=CCMSLIB00010138038 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138038 SCANS=8314 41.038517 1.238 44.049366 3.82 44.979275 0.766 47.990116 3.363 54.033649 0.692 55.054024 3.771 56.049294 75.261002 56.052502 1.926 56.055695 0.894 57.069702 3.432 58.994827 2.557 61.010433 1.058 62.989655 3.509 66.000519 1.408 72.044022 2.901 74.023354 17.211 74.0597 18.671 74.064835 0.503 79.020927 0.62 84.044067 4.236 85.028114 1.069 86.00563 1.695 86.989777 0.642 87.025955 1.448 88.021225 3.003 100.038933 3.321 102.054581 100.0 102.062607 1.584 102.066795 1.686 102.070198 1.026 102.074692 0.381 104.016182 2.817 105.036499 4.379 118.049515 1.195 122.063087 37.101002 122.072464 0.567 132.011108 0.846 133.067886 0.855 137.954285 0.359 150.021729 2.801 205.100647 3.04 223.111511 30.671 END IONS BEGIN IONS TITLE=CCMSLIB00010138039 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138039 SCANS=8315 41.038517 1.645 44.049397 5.076 44.979275 1.018 47.990147 4.469 54.033649 0.919 55.054066 5.011 56.049324 100.0 56.052513 2.559 56.054066 1.807 56.055695 1.188 57.069729 4.56 58.994827 3.398 61.010433 1.406 62.989719 4.663 66.000595 1.871 74.023392 22.868 74.059784 7.723 79.020927 0.824 84.044159 5.133 85.028183 1.421 86.00563 2.253 86.989777 0.853 88.021278 2.683 102.054718 7.536 104.016235 3.743 END IONS BEGIN IONS TITLE=CCMSLIB00010138040 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138040 SCANS=8316 44.049301 0.775 47.990074 0.453 55.053978 1.187 56.049229 13.34 57.069679 0.403 62.989594 1.814 66.000397 0.542 72.044022 2.911 74.023293 4.752 74.059692 13.364 84.044029 2.683 85.028053 0.487 87.025948 0.842 88.02121 1.773 100.03894 3.256 102.054588 100.0 102.062584 1.371 102.066795 1.486 102.070168 1.029 104.016083 0.677 105.036491 3.24 118.049576 1.199 122.063087 37.224998 122.072433 0.569 132.0112 0.76 133.067764 0.857 150.021729 2.811 205.100662 3.05 223.111465 30.774 END IONS BEGIN IONS TITLE=CCMSLIB00010138041 PEPMASS=223.111 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=MCE-DRUG NAME=5072-26-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=KJQFBVYMGADDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138041 SCANS=8317 44.049305 1.046 47.989983 0.675 55.053982 2.242 56.049225 23.077999 56.052479 0.939 56.054039 0.655 57.069622 0.913 62.989624 3.478 66.000488 1.095 72.044029 2.127 74.0233 8.274 74.059685 18.671 74.064835 0.503 84.044014 4.236 85.028061 0.856 87.025963 1.448 88.021194 3.003 100.038918 3.321 102.054573 100.0 102.062622 1.584 102.066803 1.686 102.070229 0.922 102.074692 0.381 104.016144 1.806 105.036507 4.379 118.049385 0.615 122.06308 32.158001 122.072495 0.486 132.011032 0.846 133.068024 0.807 137.954285 0.359 150.021713 2.717 205.100616 1.31 223.111649 9.784 END IONS BEGIN IONS TITLE=CCMSLIB00010138042 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138042 SCANS=8318 41.001606 0.161 41.038647 0.572 42.033829 4.163 43.017914 1.304 43.041573 0.324 44.046806 1.751 44.049381 100.0 44.051807 6.679 44.053928 0.864 45.44973 0.872 47.448933 0.386 47.451633 0.48 51.022961 0.477 52.231144 1.508 52.234379 1.913 53.002224 0.587 53.03862 1.33 54.033871 0.164 54.046516 0.165 55.017876 4.927 55.041637 0.265 55.054264 1.812 56.049522 1.19 57.033554 0.144 57.057308 0.871 58.065014 1.04 59.049129 0.312 65.038574 2.501 67.01783 3.733 67.041634 0.196 67.054214 1.673 68.049393 1.396 68.997086 3.413 69.033485 2.885 69.057327 0.31 69.069855 0.232 70.064857 35.126999 70.069206 1.561 70.071396 1.116 74.060059 0.258 77.038574 0.419 79.017838 6.968 79.054153 1.525 80.049438 6.832 81.03347 2.207 81.057243 7.56 81.069931 0.197 82.06498 3.017 83.048943 1.013 83.072884 0.819 84.080475 3.863 86.059883 0.671 88.030739 0.454 89.038551 0.189 91.017792 0.279 91.05423 2.585 92.997078 0.853 93.033493 4.308 94.064964 2.372 95.012756 0.189 95.049095 1.34 96.080666 42.974998 96.083458 0.644 97.028381 1.091 97.088348 3.27 99.007645 1.433 103.05426 1.469 105.033569 0.684 105.069847 0.518 107.012848 0.179 107.049126 1.276 109.028404 0.763 109.06485 0.369 111.007721 0.336 111.044044 0.172 112.075455 0.787 113.083153 1.466 114.090927 3.593 115.054146 0.374 117.0336 0.158 119.049141 0.93 120.020599 0.162 121.028374 0.751 121.064804 0.28 123.007652 1.382 123.044113 0.225 125.023346 0.324 131.049133 2.557 132.080811 0.285 133.028381 0.275 133.06488 0.323 134.03624 0.81 135.044312 0.61 137.023376 3.01 138.031143 0.228 141.018188 1.77 143.04924 1.664 144.020615 0.777 145.028427 0.507 146.036209 0.658 147.007584 0.186 147.044083 0.145 149.023346 1.881 149.059814 0.697 149.70047 0.137 149.704727 0.323 149.708542 0.305 149.711166 0.492 149.713577 0.416 149.71611 1.296 149.718323 0.232 149.722641 0.446 149.725189 0.139 149.729309 0.276 151.038971 0.262 153.018219 7.295 159.044144 2.617 160.015579 0.649 160.075699 0.412 161.023346 0.553 161.059769 1.357 162.031235 2.105 162.091171 0.437 163.039062 2.539 165.018326 29.233999 165.026642 0.223 167.033936 1.01 169.025955 0.16 169.049698 0.255 170.034058 0.215 171.029022 0.289 172.01564 1.702 173.514984 0.313 173.518509 0.407 173.521179 0.567 173.524323 0.609 173.526749 0.237 173.532227 0.283 174.090881 0.279 175.039185 0.391 176.010788 0.161 176.046967 0.196 177.018448 0.723 177.05481 4.199 178.026581 0.497 178.987152 1.461 179.034149 1.059 181.050064 0.613 183.028992 3.792 184.996567 0.763 187.039139 4.922 188.070938 0.289 189.01828 1.045 189.05481 0.649 190.026199 1.015 191.033966 1.945 193.049561 0.231 197.008606 0.296 202.048233 0.293 202.078049 0.294 202.086563 0.324 203.033707 0.141 203.085724 0.42 204.102173 0.398 205.002823 1.249 205.049789 5.065 206.982117 17.492001 206.993423 0.371 207.029007 0.269 212.038818 0.176 215.034042 0.575 217.049683 2.274 220.049805 0.623 230.081146 4.252 230.982224 2.013 233.057724 0.161 235.01236 0.146 241.00293 0.64 243.018463 0.146 246.065399 0.204 248.091644 1.518 248.992722 1.553 255.018616 0.16 256.049591 0.199 257.057587 0.346 272.993164 0.238 275.06839 0.209 283.013275 0.162 289.023895 0.187 299.008606 0.164 302.055115 0.149 303.063446 0.162 307.058075 0.208 313.024017 0.221 320.021301 0.351 331.057892 0.674 339.03714 0.452 341.018707 0.611 341.04184 0.155 342.026367 0.401 345.013763 0.426 348.016327 0.243 351.002747 0.177 353.018555 1.73 353.059601 0.291 355.033722 0.149 357.013489 8.217 359.052643 0.272 365.018829 0.923 366.026489 0.404 367.034424 1.084 369.013702 12.07 370.021301 0.653 376.011292 0.358 379.035858 0.747 380.006744 0.356 381.013947 2.569 382.973755 0.302 383.029541 5.887 391.035004 0.873 393.01236 0.423 393.051575 0.635 394.021484 2.034 395.029358 1.362 397.045013 2.313 409.044952 41.845001 409.076355 0.322 411.023895 0.277 421.045288 1.344 427.055969 21.650999 437.064545 0.503 439.056213 0.41 452.087402 3.939 469.93927 0.548 470.097565 90.529999 471.100952 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010138043 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138043 SCANS=8319 42.033772 4.163 43.041573 0.324 44.046806 1.751 44.049381 100.0 44.051807 6.679 44.053928 0.864 45.448257 0.3 45.450436 0.484 47.448933 0.386 47.451633 0.48 52.231144 1.508 52.234379 1.913 53.038692 0.374 55.054283 1.173 56.049538 1.19 58.065014 1.04 65.038612 0.258 67.017929 0.255 67.054214 0.97 68.049347 1.396 68.997055 1.278 69.057327 0.31 70.064857 35.126999 70.069206 1.561 70.071396 1.116 74.060059 0.258 79.017845 0.809 79.054085 1.525 80.049438 0.963 81.057159 2.259 82.06498 3.017 83.048943 1.013 83.072884 0.819 84.080475 3.863 86.059883 0.671 91.054237 0.842 93.03344 0.894 94.064903 2.372 95.049019 0.714 96.080513 14.742 97.088348 3.27 103.054367 0.518 105.033936 0.325 105.069801 0.339 107.04911 0.925 112.075455 0.787 113.083153 1.466 114.090927 3.593 115.054016 0.296 119.049171 0.635 121.028221 0.31 131.049072 2.557 132.080811 0.285 133.064865 0.323 135.044693 0.33 137.02359 0.408 141.017944 0.263 143.049271 0.556 145.028442 0.415 149.023392 0.591 149.059967 0.393 149.722641 0.319 153.017975 0.306 159.044189 1.198 160.075699 0.412 161.023331 0.526 161.059753 1.357 162.091171 0.437 163.039093 2.539 165.018356 5.058 167.03389 1.01 173.514984 0.313 173.518509 0.407 173.52063 0.567 173.532227 0.283 174.090881 0.279 175.039124 0.391 177.01857 0.723 177.05484 3.122 178.027359 0.27 179.034332 0.901 181.050064 0.613 183.029007 3.792 187.039139 2.863 188.070938 0.289 189.018143 0.612 189.05481 0.649 191.033966 1.945 197.008606 0.296 202.048233 0.293 202.086563 0.324 204.102173 0.398 205.002777 0.601 205.049789 5.065 206.982086 10.755 207.029007 0.269 217.049683 2.274 230.081146 4.252 230.982239 1.305 248.091644 1.518 248.992645 1.418 339.03714 0.452 353.018433 1.73 353.059601 0.291 357.01358 6.318 365.019348 0.298 367.034546 1.084 369.013763 5.908 370.020905 0.653 379.035858 0.747 380.006744 0.356 381.013885 2.569 382.973755 0.302 383.029541 5.887 391.035339 0.873 393.011047 0.423 393.051575 0.635 394.021118 2.034 395.029358 1.362 397.044952 2.313 409.045197 18.858 411.023895 0.277 421.045288 1.344 427.056091 21.650999 437.064545 0.503 439.056213 0.41 452.087402 3.939 469.93927 0.548 470.097565 90.529999 471.100952 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010138044 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138044 SCANS=8320 42.033916 4.254 43.041695 0.271 44.049541 100.0 44.053043 1.076 45.448257 0.307 53.038692 0.382 55.054283 1.199 56.049538 1.216 58.065166 1.063 65.038612 0.264 67.017929 0.261 67.054214 0.992 68.049438 1.427 68.997055 1.307 69.057327 0.317 70.065102 28.493 70.068916 0.292 74.060059 0.263 79.017845 0.827 79.054237 1.558 80.049438 0.984 81.057289 2.309 82.065132 3.084 83.049164 1.035 83.072884 0.837 84.080765 2.662 86.05999 0.686 91.054237 0.86 93.03344 0.914 94.065094 2.424 95.049019 0.73 96.080757 15.066 97.088585 3.342 103.054367 0.529 105.033936 0.332 105.069801 0.347 107.04911 0.945 112.07579 0.618 113.08345 1.162 114.091293 1.494 115.054016 0.302 119.049171 0.649 121.028221 0.317 131.049164 2.613 132.080811 0.292 133.064865 0.331 135.044693 0.337 137.02359 0.417 141.017944 0.269 143.049271 0.568 145.028442 0.424 149.023392 0.604 149.059967 0.402 153.017975 0.312 159.044189 1.225 160.075699 0.421 161.023331 0.538 161.059753 1.387 162.091171 0.447 163.039093 2.595 165.018433 5.17 167.03389 1.032 173.521164 0.58 174.090881 0.286 175.039124 0.4 177.01857 0.739 177.05484 3.191 178.027359 0.276 179.034332 0.921 181.050064 0.627 183.029007 3.876 187.039261 2.927 188.070938 0.296 189.018143 0.625 189.05481 0.663 191.034149 1.988 197.008606 0.303 202.048233 0.3 202.086563 0.331 205.002777 0.614 205.049866 5.176 206.982208 10.992 207.029007 0.275 217.049789 2.324 230.081345 2.742 230.982239 1.333 248.09166 1.275 248.992813 1.45 339.03714 0.462 353.01825 1.768 353.059601 0.297 357.013489 6.457 365.019348 0.304 367.034363 1.108 369.013702 5.91 370.020905 0.668 379.037323 0.359 380.006744 0.364 381.013733 2.626 382.973755 0.309 383.02951 6.016 391.035004 0.892 393.011047 0.432 394.021362 2.079 395.028992 0.797 397.044525 2.364 409.045013 15.522 421.044525 0.298 427.055939 2.202 437.064362 0.514 452.087097 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010138045 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138045 SCANS=8321 44.049286 4.102 52.231144 1.666 52.234379 2.113 70.064751 1.73 149.722641 0.352 173.518509 0.449 409.046173 0.361 427.056 2.633 452.086426 0.795 469.93927 0.605 470.097534 100.0 471.100952 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010138046 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138046 SCANS=8322 42.033607 3.631 43.041473 0.324 44.046806 1.751 44.049229 100.0 44.051613 6.679 44.053928 0.864 45.450436 0.484 47.448933 0.386 47.451633 0.48 58.064789 0.707 68.049118 0.556 70.064667 35.126999 70.06926 1.561 70.071396 1.116 79.053612 0.496 81.056755 0.699 82.06459 1.224 83.048653 0.789 84.080276 3.863 86.0597 0.396 94.064644 1.8 96.080254 13.787 97.088058 2.592 112.075203 0.787 113.082916 1.466 114.090775 3.593 131.048386 0.353 165.017242 0.371 173.514984 0.313 173.520004 0.493 173.532227 0.283 187.038437 0.514 191.033157 0.443 204.102173 0.398 205.049408 0.909 206.981567 2.564 217.049057 0.394 230.081009 4.252 248.091629 1.518 248.992188 0.506 353.019196 0.447 357.013733 4.813 367.034882 0.599 369.013794 5.908 379.035156 0.747 381.014099 1.815 383.029572 4.749 391.036316 0.318 393.051575 0.635 394.019226 0.268 395.029572 1.362 397.04541 2.035 409.045349 18.858 411.023895 0.277 421.045471 1.344 427.056122 21.650999 437.064758 0.471 439.056213 0.41 452.087616 3.939 470.097931 3.84 END IONS BEGIN IONS TITLE=CCMSLIB00010138047 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138047 SCANS=8323 42.033916 4.254 43.041695 0.271 44.049545 100.0 44.051517 1.494 44.053043 1.076 44.053989 0.906 45.448257 0.307 53.038692 0.382 55.054283 1.199 56.049538 1.216 58.065166 1.063 65.038612 0.264 67.017929 0.261 67.054214 0.992 68.049438 1.427 68.997055 1.307 69.057327 0.317 70.065102 28.493 70.068916 0.292 74.060059 0.263 79.017845 0.827 79.054237 1.558 80.049438 0.984 81.057289 2.309 82.065132 3.084 83.049164 1.035 83.072884 0.837 84.080765 2.662 86.05999 0.686 91.054237 0.86 93.03344 0.914 94.065094 2.424 95.049019 0.73 96.080757 15.066 97.088585 3.342 103.054367 0.529 105.033936 0.332 105.069801 0.347 107.04911 0.945 112.07579 0.618 113.08345 1.162 114.091293 1.494 115.054016 0.302 119.049171 0.649 121.028221 0.317 131.049164 2.613 132.080811 0.292 133.064865 0.331 135.044693 0.337 137.02359 0.417 141.017944 0.269 143.049271 0.568 145.028442 0.424 149.023392 0.604 149.059967 0.402 153.017975 0.312 159.044189 1.225 160.075699 0.421 161.023331 0.538 161.059753 1.387 162.091171 0.447 163.039093 2.595 165.018433 5.17 167.03389 1.032 173.521057 0.535 174.090881 0.286 175.039124 0.4 177.01857 0.739 177.05484 3.191 178.027359 0.276 179.034332 0.921 181.050064 0.627 183.029007 3.876 187.039261 2.927 188.070938 0.296 189.018143 0.625 189.05481 0.663 191.034149 1.988 197.008606 0.303 202.048233 0.3 202.086563 0.331 205.002777 0.614 205.049866 5.176 206.982208 10.992 207.029007 0.275 217.049789 2.324 230.081345 2.742 230.982239 1.333 248.09166 1.275 248.992813 1.45 339.03714 0.462 353.01825 1.768 353.059601 0.297 357.013489 6.457 365.019348 0.304 367.034363 1.108 369.013702 5.91 370.020905 0.668 379.037323 0.359 380.006744 0.364 381.013733 2.626 382.973755 0.309 383.02951 6.016 391.035004 0.892 393.011047 0.432 394.021362 2.079 395.028992 0.797 397.044525 2.364 409.045013 15.522 421.044525 0.298 427.055939 2.202 437.064362 0.514 452.087097 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010138048 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138048 SCANS=8324 44.049286 4.102 52.231144 1.666 52.234379 2.113 70.064751 1.73 149.722641 0.352 173.518509 0.449 409.046173 0.361 427.056 2.633 452.086426 0.795 469.93927 0.605 470.097504 100.0 471.100952 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010138049 PEPMASS=470.098 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=MCE-DRUG NAME=Voruciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2c(Cl)cc(C(F)(F)F)cc2)cc3=O)[C@@H]1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 INCHIAUX=MRPGRAKIAJJGMM-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138049 SCANS=8325 42.033607 3.631 43.041473 0.324 44.046806 1.751 44.049229 100.0 44.051613 6.679 44.052612 3.318 44.053928 0.864 44.055214 0.537 45.450436 0.484 47.448933 0.386 47.451633 0.48 58.064789 0.707 68.049118 0.556 70.064667 35.126999 70.06926 1.561 70.071396 1.116 79.053612 0.496 81.056755 0.699 82.06459 1.224 83.048653 0.789 84.080276 3.863 86.0597 0.396 94.064644 1.8 96.080254 13.787 97.088058 2.592 112.075203 0.787 113.082916 1.466 114.090775 3.593 131.048386 0.353 165.017242 0.371 173.514984 0.313 173.532227 0.283 187.038437 0.514 191.033157 0.443 204.102173 0.398 205.049408 0.909 206.981567 2.564 217.049057 0.394 230.081009 4.252 248.091629 1.518 248.992188 0.506 353.019196 0.447 357.013733 4.813 367.034882 0.599 369.013794 5.908 379.035156 0.747 381.014099 1.815 383.029572 4.749 391.036316 0.318 393.051575 0.635 394.019226 0.268 395.029572 1.362 397.04541 2.035 409.045349 18.858 411.023895 0.277 421.045471 1.344 427.056122 21.650999 437.064758 0.471 439.056213 0.41 452.087616 3.939 470.097931 3.84 END IONS BEGIN IONS TITLE=CCMSLIB00010138050 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138050 SCANS=8326 42.033878 1.531 51.023003 4.948 53.038624 0.879 55.054188 10.863 56.049534 0.418 58.065022 100.0 58.068451 3.068 58.071777 0.758 58.073864 0.331 65.038612 0.689 77.038582 2.099 91.054199 2.196 95.049202 11.267 105.02552 0.341 105.033524 15.227 105.0448 1.494 129.070023 0.29 149.714859 0.675 149.717438 0.401 152.062241 0.306 165.070145 0.286 167.085922 0.936 173.521408 0.205 173.523483 0.389 173.526169 0.442 183.080811 5.936 237.127686 1.494 282.185913 35.676998 282.221771 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010138051 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138051 SCANS=8327 42.033878 1.531 53.038509 0.565 55.054173 10.863 56.049534 0.418 58.065022 100.0 58.068451 3.068 58.071777 0.758 58.073864 0.331 77.038406 0.689 91.054146 2.196 95.049026 1.193 105.02552 0.341 105.033424 13.733 167.086121 0.403 173.522766 0.351 173.526459 0.442 183.080841 5.936 237.127625 1.494 282.185913 35.676998 282.221771 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010138052 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138052 SCANS=8328 42.033833 2.112 53.038509 0.779 55.054157 14.987 56.049534 0.577 58.065029 100.0 58.068363 2.572 58.071793 1.046 77.038406 0.951 91.054131 3.03 95.049026 1.645 105.02552 0.471 105.033409 18.947001 167.086121 0.556 173.525497 0.518 183.081207 1.098 END IONS BEGIN IONS TITLE=CCMSLIB00010138053 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138053 SCANS=8329 42.034 0.543 55.054253 3.486 58.065125 100.0 58.068184 1.474 58.070419 1.363 58.073864 0.331 91.054192 0.605 105.033539 2.294 173.522766 0.351 183.080887 5.936 237.128052 1.0 282.186188 4.703 END IONS BEGIN IONS TITLE=CCMSLIB00010138054 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138054 SCANS=8330 55.054058 0.866 58.064877 100.0 58.068634 3.88 58.071762 0.949 105.033249 0.441 173.527267 0.559 183.080597 2.883 237.12735 1.889 282.185883 45.118999 282.221771 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010138055 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138055 SCANS=8331 42.033833 2.112 53.038509 0.779 55.054161 14.987 56.049534 0.577 58.065037 100.0 58.068363 2.572 58.070122 1.852 58.071793 1.046 77.038406 0.951 91.054138 3.03 95.049026 1.645 105.02552 0.471 105.033417 18.947001 167.086121 0.556 183.081207 1.098 END IONS BEGIN IONS TITLE=CCMSLIB00010138056 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138056 SCANS=8332 42.034 0.543 55.054276 3.486 58.065151 100.0 58.068184 1.474 58.070419 1.363 58.071873 0.887 58.073864 0.331 91.054192 0.605 105.033539 2.294 173.522766 0.351 183.080933 5.936 237.128052 1.0 282.186188 4.703 END IONS BEGIN IONS TITLE=CCMSLIB00010138057 PEPMASS=282.185 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=MCE-DRUG NAME=Blarcamesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3 INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138057 SCANS=8333 55.054058 0.866 58.064869 100.0 58.068382 3.88 58.070011 2.811 58.071762 0.949 105.033249 0.441 183.080521 2.883 237.127426 1.889 282.185852 45.118999 END IONS BEGIN IONS TITLE=CCMSLIB00010138058 PEPMASS=307.048 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=MCE-DRUG NAME=Vadadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138058 SCANS=8334 44.013218 0.206 52.018269 0.282 62.50695 0.238 63.022972 0.902 65.038589 0.284 68.013145 0.276 72.984001 0.47 76.039246 1.436 87.022942 0.492 88.018234 0.229 88.030769 2.323 89.038597 0.525 90.046448 0.281 98.999619 0.949 113.038635 2.971 114.033897 0.503 114.046455 5.708 115.054314 11.901 116.049568 0.171 116.062164 1.28 122.999619 0.572 125.015282 0.273 130.065216 1.109 131.073074 0.534 132.057053 2.625 136.00766 0.225 137.015274 0.17 138.010406 0.188 138.994781 0.217 140.049622 26.238001 140.052063 0.391 141.057434 31.181 141.059967 0.362 141.063797 0.176 149.008286 0.217 149.011871 0.168 149.015427 68.800003 149.018539 0.321 149.022476 0.525 149.026459 0.16 149.70813 0.271 149.711121 0.182 149.713501 0.516 149.716568 0.652 149.71936 0.337 149.72258 0.324 150.023254 10.509 151.031082 0.996 151.041794 0.421 158.060257 2.816 159.068115 0.571 166.042084 0.528 168.044754 0.413 168.055939 3.762 169.044006 0.207 169.052536 28.035 169.061066 0.155 173.521393 0.406 173.523849 0.433 173.528854 0.415 174.010895 0.33 176.01738 0.247 176.026474 40.98 177.010483 2.132 186.055557 0.352 187.063126 0.608 194.037094 1.732 196.050812 0.23 204.021484 8.854 206.037201 0.48 222.019196 0.567 222.021759 0.269 222.032089 84.363998 222.044754 0.589 232.016602 3.858 250.005096 0.887 250.011566 0.627 250.014603 0.542 250.026993 100.0 250.039124 0.478 250.042084 0.744 250.046387 0.305 252.030609 0.166 261.043152 20.474001 289.038849 0.576 307.049438 12.884 END IONS BEGIN IONS TITLE=CCMSLIB00010138059 PEPMASS=307.048 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=MCE-DRUG NAME=Vadadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138059 SCANS=8335 76.039246 2.443 115.054329 2.785 140.049713 19.820999 141.057495 23.856001 149.015488 80.763 150.023315 9.259 158.060425 4.382 168.056076 6.401 169.052658 47.706001 173.521393 0.691 173.524765 0.549 173.528854 0.706 176.026581 40.923 177.010498 2.705 186.05571 0.599 194.037415 1.067 204.021683 7.734 222.032211 61.724998 232.017609 1.133 250.005096 1.509 250.027298 100.0 261.043335 34.839001 289.038849 0.981 307.049438 21.924 END IONS BEGIN IONS TITLE=CCMSLIB00010138060 PEPMASS=307.048 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=MCE-DRUG NAME=Vadadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138060 SCANS=8336 76.039284 1.099 115.054329 3.449 140.049713 24.542 141.057495 29.538 149.015488 100.0 150.023315 11.464 158.060425 5.426 168.056076 7.926 169.052658 59.068001 173.524765 0.679 176.026596 50.671001 177.010498 3.349 186.05571 0.742 194.037415 1.321 204.021683 9.577 222.032303 23.565001 250.027435 2.317 END IONS BEGIN IONS TITLE=CCMSLIB00010138061 PEPMASS=307.048 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=MCE-DRUG NAME=Vadadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138061 SCANS=8337 76.039253 2.443 149.015518 2.804 169.052521 2.636 173.521393 0.691 176.026505 6.083 204.021683 3.499 222.032181 61.724998 232.017227 1.133 250.027206 100.0 261.043182 22.955999 307.049072 2.253 END IONS BEGIN IONS TITLE=CCMSLIB00010138062 PEPMASS=307.048 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=MCE-DRUG NAME=Vadadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138062 SCANS=8338 76.039192 1.287 173.528854 0.805 222.032288 11.276 232.018066 1.086 250.005096 1.719 250.027405 100.0 261.043457 39.702999 289.038849 1.118 307.049469 24.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010138063 PEPMASS=379.212 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=MCE-DRUG NAME=E3330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+ INCHIAUX=AALSSIXXBDPENJ-FYWRMAATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138063 SCANS=8339 91.05426 16.594 121.064705 55.929001 147.044189 14.681 149.711075 28.691999 149.715759 61.384998 151.075439 16.007 173.522583 71.443001 173.525589 21.936001 173.529343 20.389999 175.039261 20.108 181.086304 26.167 190.062622 9.822 191.070465 40.973999 197.081268 25.627001 249.075974 30.913 303.19632 100.0 361.202545 32.34 END IONS BEGIN IONS TITLE=CCMSLIB00010138064 PEPMASS=379.212 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=MCE-DRUG NAME=E3330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+ INCHIAUX=AALSSIXXBDPENJ-FYWRMAATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138064 SCANS=8340 121.064377 35.766998 149.711075 42.101002 173.52121 43.098 173.529343 29.919001 181.086304 38.396999 191.070389 34.765999 197.081268 37.605 249.075974 45.360001 303.196777 100.0 361.202545 47.455002 END IONS BEGIN IONS TITLE=CCMSLIB00010138065 PEPMASS=379.212 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=MCE-DRUG NAME=E3330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+ INCHIAUX=AALSSIXXBDPENJ-FYWRMAATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138065 SCANS=8341 121.064377 100.0 173.529343 83.651001 191.070312 97.202003 END IONS BEGIN IONS TITLE=CCMSLIB00010138066 PEPMASS=379.212 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=MCE-DRUG NAME=E3330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+ INCHIAUX=AALSSIXXBDPENJ-FYWRMAATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138066 SCANS=8342 173.522217 48.221001 181.086288 40.473 197.081345 45.134998 249.075607 35.685001 303.196808 100.0 361.202545 56.958 END IONS BEGIN IONS TITLE=CCMSLIB00010138067 PEPMASS=379.212 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=MCE-DRUG NAME=E3330 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+ INCHIAUX=AALSSIXXBDPENJ-FYWRMAATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138067 SCANS=8343 149.711075 42.101002 173.520264 43.098 181.086319 38.396999 191.070465 30.59 197.081161 31.83 249.076202 45.360001 303.196747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138068 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138068 SCANS=8344 45.906879 1.679 45.909462 2.106 65.038574 4.1 79.05426 2.035 80.04937 3.382 92.049416 4.805 100.075607 1.78 106.064987 4.346 118.05246 2.9 119.060295 2.699 121.076065 3.842 132.067871 1.772 133.075882 7.215 144.055695 14.214 149.705246 0.676 149.710358 1.364 149.713821 3.072 149.716141 4.465 149.718994 0.869 149.721375 1.254 173.517563 1.545 173.521072 1.994 173.524094 2.361 173.526413 1.247 191.117828 3.611 203.118881 1.595 208.087265 3.826 210.102737 6.852 221.082382 2.048 224.106079 3.412 233.082092 1.731 235.098236 12.804 236.105942 10.541 251.117264 3.388 262.110535 1.914 263.128662 6.343 264.124725 35.373001 265.108307 1.971 276.124908 14.93 277.135925 2.59 278.140594 12.35 290.140778 28.386999 292.11972 8.094 304.156372 9.21 320.150208 1.923 334.166626 26.877001 335.174805 4.882 350.161469 3.735 352.17627 2.374 352.17981 1.279 396.147583 1.751 413.175873 100.0 413.224915 1.605 END IONS BEGIN IONS TITLE=CCMSLIB00010138069 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138069 SCANS=8345 45.906879 1.679 45.909462 2.106 65.038574 4.1 79.05426 2.035 80.04937 3.382 92.049416 4.805 100.075607 1.78 106.064987 4.346 118.05246 2.9 119.060295 2.699 121.076065 3.842 132.067871 1.772 133.075882 7.215 144.055679 14.214 149.710388 1.364 149.715363 3.06 173.517563 1.545 173.520157 1.994 173.524323 1.834 191.117828 3.611 203.118881 1.595 208.087265 3.826 210.102737 6.852 221.082382 2.048 224.106079 3.412 233.082092 1.731 235.098236 12.804 236.105942 10.541 251.117264 3.388 262.110535 1.914 263.128662 6.343 264.124725 35.373001 265.108307 1.971 276.124908 14.93 277.135925 2.59 278.140594 12.35 290.140778 28.386999 292.11972 8.094 304.156372 9.21 320.150208 1.923 334.166595 26.877001 335.174927 4.882 350.161469 3.735 352.17627 2.374 352.17981 1.279 396.147583 1.751 413.175873 100.0 413.224915 1.605 END IONS BEGIN IONS TITLE=CCMSLIB00010138070 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138070 SCANS=8346 65.038574 11.59 79.05426 5.753 80.04937 9.56 92.049416 13.583 100.075607 5.032 106.064987 12.286 118.05246 8.199 119.060295 7.631 121.076065 10.862 132.067871 5.011 133.075882 20.396999 144.055679 40.183998 149.715363 8.65 173.520157 5.636 191.117828 10.209 203.118881 4.509 208.087265 10.815 210.102737 19.371 221.082382 5.79 224.106079 9.645 233.082092 4.893 235.098236 36.196999 236.105942 29.799 251.117264 9.577 262.110535 5.41 263.128662 17.931 264.124634 100.0 265.108307 5.572 276.124908 42.208 277.135925 7.323 278.140594 34.912998 290.140686 80.25 292.11972 22.881001 304.156372 26.037001 320.150208 5.436 334.166351 75.983002 335.174652 8.774 350.161499 7.738 END IONS BEGIN IONS TITLE=CCMSLIB00010138071 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138071 SCANS=8347 45.906879 1.679 45.909531 2.106 173.517563 1.545 334.166107 1.598 350.161255 1.808 413.175873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138072 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138072 SCANS=8348 45.909363 1.911 149.710388 1.82 173.524582 2.448 334.166748 3.974 335.174927 3.197 350.16156 4.984 352.17627 3.169 396.147583 2.336 413.175903 100.0 413.224915 2.142 END IONS BEGIN IONS TITLE=CCMSLIB00010138073 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138073 SCANS=8349 173.523972 26.747999 264.126312 39.751999 290.141632 62.547001 334.167938 100.0 335.17511 96.640999 352.17981 25.312 END IONS BEGIN IONS TITLE=CCMSLIB00010138074 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138074 SCANS=8350 65.038574 11.59 79.05426 5.753 80.04937 9.56 92.049416 13.583 100.075607 5.032 106.064987 12.286 118.05246 8.199 119.060295 7.631 121.076065 10.862 132.067871 5.011 133.075882 20.396999 144.055679 40.183998 191.117828 10.209 203.118881 4.509 208.087265 10.815 210.102737 19.371 221.082382 5.79 224.106079 9.645 233.082092 4.893 235.098236 36.196999 236.105942 29.799 251.117264 9.577 262.110535 5.41 263.128662 17.931 264.124603 100.0 265.108307 5.572 276.124908 42.208 277.135925 7.323 278.140594 34.912998 290.140625 80.25 292.11972 22.881001 304.156372 26.037001 320.150208 5.436 334.166351 75.983002 335.174652 8.774 350.161499 7.738 END IONS BEGIN IONS TITLE=CCMSLIB00010138075 PEPMASS=413.175 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=MCE-DRUG NAME=(S)-Ceralasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-MUWSIPGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138075 SCANS=8351 45.909363 1.911 173.524582 2.448 334.166748 3.974 335.174927 3.197 350.16156 4.984 352.17627 3.169 396.147583 2.336 413.175903 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138076 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138076 SCANS=8352 41.038681 0.605 41.460514 0.141 42.033932 5.322 43.041763 0.4 44.04958 0.679 50.015217 0.82 50.779682 0.195 51.023022 28.169001 52.0308 0.159 53.038666 1.125 54.046478 0.285 56.013195 0.251 56.049553 1.342 57.057365 0.332 58.065182 6.484 62.015129 0.251 63.022987 1.321 64.030792 1.039 65.038628 13.862 66.046425 0.191 67.054291 0.159 68.049538 0.168 70.065155 8.056 71.073006 0.4 72.080788 0.338 74.015121 0.237 75.023018 0.202 76.030869 0.118 77.038628 19.513 77.041206 0.167 78.033875 0.408 78.046455 1.574 79.054276 0.885 80.049553 0.257 81.033539 0.133 82.065163 0.539 83.060402 0.341 84.080803 0.627 85.076065 0.585 87.023003 0.183 89.038635 3.595 90.046471 8.17 91.054298 30.968 91.057129 0.437 92.025719 2.952 92.036972 0.152 92.049545 1.221 93.044724 0.315 93.057396 1.149 93.069969 1.049 94.065186 0.526 95.04921 18.747999 95.052322 0.194 95.060425 0.222 96.044449 0.654 97.076096 0.769 98.015167 0.335 98.083893 1.873 99.022995 0.116 99.091743 0.413 102.046509 0.237 103.041702 0.445 103.054298 3.764 104.049538 1.821 104.062088 0.244 105.033569 22.266001 105.036781 0.318 105.044815 3.193 105.05735 0.517 105.069977 1.098 106.065216 0.948 107.049232 0.18 109.064888 0.531 110.060173 0.187 111.023041 0.186 113.038658 0.124 115.054321 0.473 116.049606 0.499 117.057404 13.779 117.069817 0.185 118.041412 4.244 118.065216 5.14 119.049263 1.711 119.060493 0.337 119.073036 2.116 120.080887 40.452999 120.082954 0.235 120.085938 0.292 121.00737 0.145 121.039734 0.136 121.064873 19.683001 121.067101 0.302 122.015228 0.434 123.023056 0.192 125.023399 0.234 125.059792 0.528 126.046516 0.247 130.065247 0.48 131.060547 0.717 131.073074 1.101 132.04451 1.175 132.055679 0.13 132.068314 0.436 132.080887 2.223 133.06488 0.232 133.076126 0.198 133.08876 0.218 134.060516 0.118 134.096481 0.328 135.044144 5.733 135.05542 0.334 135.091812 0.19 136.050446 0.485 137.059906 0.157 139.054337 0.438 140.049622 0.942 141.069916 0.164 142.065262 0.117 143.073029 0.12 144.080872 0.349 145.06488 0.235 145.076187 2.034 146.060196 29.825001 146.066986 0.202 146.083984 0.711 146.096619 1.196 147.0681 0.167 147.091843 2.125 149.045837 0.331 149.702728 0.12 149.70752 0.219 149.710464 0.117 149.712646 0.257 149.715546 0.917 149.717987 0.334 149.721237 0.291 149.724045 0.151 149.727646 0.122 149.730621 0.165 150.0466 0.43 151.054428 0.201 151.062836 0.147 152.062256 0.404 153.044861 0.151 153.057449 0.431 153.070053 0.279 154.065338 0.135 155.049286 0.343 155.060577 0.258 156.044464 0.162 159.091812 0.697 160.075943 0.451 160.099686 1.553 163.054504 0.162 165.070236 0.45 166.077927 0.283 167.060562 0.319 167.085831 0.16 168.068481 0.282 169.065063 0.313 173.107666 0.19 173.521088 0.441 173.524078 0.506 173.527267 0.504 174.115509 0.15 175.123306 1.622 176.062378 1.204 177.04097 0.169 177.070267 0.468 177.138931 26.905001 178.078064 1.036 179.085938 0.192 181.03981 0.178 181.065063 0.545 182.071655 0.134 183.080627 0.193 185.038895 0.123 186.046921 0.145 187.05455 0.69 189.070282 0.184 189.138794 0.56 191.085815 0.512 192.057205 0.121 192.089615 0.121 193.065186 0.286 194.072937 0.755 195.080521 0.222 196.088654 0.326 197.059875 0.114 198.068329 0.124 201.070236 0.193 202.078064 0.887 203.085876 0.192 203.103638 0.185 203.106888 0.595 203.109421 0.447 203.118195 100.0 203.127136 0.452 203.12944 0.718 203.132217 0.254 204.09375 0.152 204.121704 0.3 205.065338 0.269 206.073196 0.151 209.060089 0.328 209.096558 2.097 210.066605 1.319 211.054489 0.181 211.076004 0.326 212.082336 0.208 213.070343 0.359 215.086105 0.576 216.093887 0.265 217.134521 0.285 218.072937 0.143 219.080917 0.533 221.060257 1.158 221.096573 1.365 222.067444 0.178 223.075851 0.262 224.082993 0.363 227.086243 0.163 228.093826 0.239 231.081024 0.145 232.088776 0.304 233.060242 0.177 233.096649 0.27 234.10434 1.46 236.083603 0.285 237.055222 0.213 237.091751 0.784 239.070709 0.611 239.085983 0.347 239.093597 0.439 239.10704 0.137 240.093155 0.12 241.101807 0.343 242.109406 0.131 244.089142 0.16 245.081299 0.349 245.096527 0.601 247.112183 0.893 251.070709 0.921 252.042114 0.119 252.078506 0.392 252.093903 0.406 253.101547 0.513 254.093979 0.286 254.109619 0.165 255.080902 0.47 256.088776 0.248 259.112244 0.218 265.086273 0.157 265.10144 0.108 267.065735 0.93 267.088226 1.894 267.102173 0.242 267.124481 0.25 268.089294 0.159 269.081543 0.922 269.096619 0.468 270.104645 0.2 271.075897 0.157 271.112305 0.3 275.107422 0.166 280.073914 0.217 281.081604 0.179 281.097046 0.215 282.089386 0.396 282.104523 0.175 283.075897 0.176 284.083832 0.35 284.104706 0.591 285.127869 0.315 287.107483 0.335 295.096924 0.514 295.112457 0.206 297.092102 0.256 298.085632 0.362 298.099426 0.271 299.107574 0.264 299.114288 0.354 300.078644 0.129 310.099152 0.395 310.167725 0.6 311.107391 0.122 313.108917 0.784 313.122803 0.273 314.094421 0.193 314.130341 0.131 315.102325 0.583 317.154175 0.202 325.177643 6.729 327.102142 0.64 329.118103 0.127 330.125427 0.713 341.117798 0.243 342.125549 0.58 343.096893 0.588 345.148804 0.381 357.113068 0.194 358.120148 0.684 373.144073 8.348 443.220764 0.7 475.24765 0.888 END IONS BEGIN IONS TITLE=CCMSLIB00010138077 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138077 SCANS=8353 58.065052 4.882 70.06501 2.869 91.054108 6.752 93.04467 2.035 95.049004 2.637 98.083633 1.717 105.033409 8.952 120.080704 1.707 121.06472 19.362 135.043976 7.604 136.050323 3.131 146.060165 5.576 149.045609 2.135 173.520065 2.845 173.525711 2.562 173.527603 3.253 175.122986 1.874 177.138977 22.455 189.138794 3.61 203.118301 100.0 209.097412 1.92 210.067337 2.004 217.134521 1.84 221.096603 1.641 237.092911 1.903 239.094437 1.946 267.088531 5.319 269.081665 5.948 284.104706 3.812 298.085632 2.336 299.114288 2.282 310.167725 3.871 313.108917 5.057 325.178955 6.233 373.145477 12.171 443.220764 4.513 475.24765 5.729 END IONS BEGIN IONS TITLE=CCMSLIB00010138078 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138078 SCANS=8354 58.065052 4.882 70.065025 2.869 91.054108 6.752 93.04467 2.035 95.049004 2.637 98.083633 1.717 105.033409 8.952 120.080704 1.707 121.064774 19.362 135.044083 7.604 136.050323 3.131 146.060165 5.576 149.045609 2.135 173.519455 2.845 173.526443 1.716 175.122986 1.874 177.13887 4.29 203.118271 100.0 210.067245 2.004 221.096603 1.641 269.081665 5.948 298.085632 2.336 END IONS BEGIN IONS TITLE=CCMSLIB00010138079 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138079 SCANS=8355 70.06498 2.426 121.064651 21.799999 135.043747 5.065 173.517914 2.987 173.520676 3.987 177.139023 32.022999 189.13887 5.148 203.118347 100.0 209.097412 2.738 210.067444 2.483 217.134521 2.625 237.092911 2.714 239.094437 2.774 267.08847 7.585 284.104889 5.436 310.167725 5.521 313.109039 7.212 325.179047 8.889 373.145721 8.624 443.220673 2.325 END IONS BEGIN IONS TITLE=CCMSLIB00010138080 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138080 SCANS=8356 121.064713 16.882 173.525711 7.864 173.528214 9.987 177.138931 56.189999 189.138672 6.828 203.118271 100.0 267.088684 8.719 284.10437 6.369 299.114288 7.007 310.167694 9.836 313.108795 12.59 325.178864 16.93 373.145355 37.365002 443.220795 13.854 475.24765 17.587999 END IONS BEGIN IONS TITLE=CCMSLIB00010138081 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138081 SCANS=8357 58.064941 4.169 70.064934 3.271 91.053986 3.621 105.033295 7.669 121.064621 15.928 135.0439 1.92 136.050049 3.584 146.060059 5.383 149.045609 2.444 173.526443 1.965 175.123215 1.821 177.138519 4.91 203.118271 100.0 210.067322 2.278 269.082001 3.312 END IONS BEGIN IONS TITLE=CCMSLIB00010138082 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138082 SCANS=8358 121.064667 21.513 173.517914 3.166 177.138992 26.532 189.138962 3.622 203.118301 100.0 210.067139 2.633 217.134521 2.783 239.094543 2.602 267.088379 7.982 284.104858 2.409 310.167786 5.549 313.109344 4.195 325.178589 9.425 373.146088 6.275 443.220673 2.465 END IONS BEGIN IONS TITLE=CCMSLIB00010138083 PEPMASS=475.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danusertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1 INCHI=InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 INCHIAUX=XKFTZKGMDDZMJI-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138083 SCANS=8359 121.064743 16.882 173.525711 7.864 177.138916 56.189999 189.138672 6.574 203.118225 100.0 267.088684 8.719 299.114288 7.007 310.167297 9.836 313.109558 8.271 325.17868 16.93 373.144867 25.504999 443.22168 13.854 475.247406 17.587999 END IONS BEGIN IONS TITLE=CCMSLIB00010138084 PEPMASS=363.065 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=MCE-DRUG NAME=PHTHALYLSULFACETAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138084 SCANS=8360 41.038685 0.662 53.038643 5.32 56.049583 0.478 65.038612 88.549004 65.040634 0.568 66.033882 1.69 68.049446 1.029 79.02121 1.126 80.0495 14.492 92.049522 100.0 92.052185 1.03 93.033493 3.075 108.044449 55.556999 108.048851 0.492 110.060104 7.378 111.044106 3.334 120.055779 0.551 121.028427 5.832 121.039619 3.437 149.023499 40.584 149.715561 1.551 149.718018 0.414 156.011581 65.259003 173.038376 1.299 173.521332 0.385 173.525162 1.145 173.528488 1.011 215.04924 23.195999 222.055191 1.92 223.064224 0.815 224.071365 1.443 345.054108 0.736 END IONS BEGIN IONS TITLE=CCMSLIB00010138085 PEPMASS=363.065 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=MCE-DRUG NAME=PHTHALYLSULFACETAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138085 SCANS=8361 65.038483 11.148 68.049385 1.577 79.02121 1.725 80.049461 1.866 92.049408 28.42 93.033409 1.676 108.044365 26.382999 110.060036 7.905 121.028389 8.239 121.039421 1.592 149.023529 39.931999 156.011597 100.0 173.038376 1.991 173.526047 1.492 173.528488 1.549 215.04924 35.543999 222.055191 2.943 223.064224 1.25 224.071365 2.212 345.054108 1.127 END IONS BEGIN IONS TITLE=CCMSLIB00010138086 PEPMASS=363.065 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=MCE-DRUG NAME=PHTHALYLSULFACETAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138086 SCANS=8362 65.038483 27.917 68.049385 3.95 79.021477 3.285 80.049461 4.673 92.049393 71.170998 93.033409 4.197 108.044334 66.07 110.060036 19.795 121.028389 20.632 121.039421 3.986 149.023453 100.0 156.01149 13.859 173.038376 4.986 173.528061 3.879 222.055191 7.37 223.064224 3.129 224.071365 5.539 END IONS BEGIN IONS TITLE=CCMSLIB00010138087 PEPMASS=363.065 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=MCE-DRUG NAME=PHTHALYLSULFACETAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138087 SCANS=8363 79.02124 2.048 92.049995 1.348 108.044609 1.789 149.023666 25.337 156.011627 100.0 173.528992 1.57 215.049133 42.189999 345.054108 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010138088 PEPMASS=363.065 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=MCE-DRUG NAME=PHTHALYLSULFACETAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138088 SCANS=8364 79.020935 1.47 92.049271 2.151 108.044495 4.188 149.023514 29.823 156.011566 100.0 173.526047 1.492 215.049469 14.932 END IONS BEGIN IONS TITLE=CCMSLIB00010138089 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138089 SCANS=8365 41.038681 2.317 41.795071 1.357 41.797356 1.587 42.033897 2.69 44.049511 12.22 55.017918 0.504 56.049431 2.372 58.065105 4.026 70.065033 3.367 71.072845 0.954 75.022995 0.604 82.065231 0.939 84.080673 5.315 89.038551 1.663 91.054268 0.459 95.02916 0.614 102.03389 0.645 103.041771 0.481 104.049522 0.997 108.037018 0.555 109.044868 1.61 113.039726 1.129 114.035027 0.516 115.054253 1.048 116.049538 0.94 118.06517 0.544 120.044365 0.541 121.032249 0.474 122.040115 8.848 123.024124 0.528 123.035339 1.292 123.047958 1.767 130.065247 0.709 132.044525 0.976 133.044876 1.009 134.040131 1.471 134.060089 0.588 135.047958 3.271 136.055801 2.065 138.03511 1.075 140.049469 0.424 142.065201 0.919 143.060349 0.658 144.044464 1.182 146.040161 0.448 146.052704 0.601 147.0354 0.711 147.048004 1.008 148.043259 0.598 148.055801 2.535 149.701126 0.475 149.703293 0.649 149.709579 0.927 149.713516 1.381 149.71608 3.022 149.719528 1.066 149.725159 0.847 149.732193 0.437 150.035095 14.114 151.042908 8.287 152.050766 0.592 154.06514 1.656 155.060333 1.055 157.03981 0.643 158.023788 0.626 158.060287 0.562 160.055923 1.484 161.051178 0.633 161.063644 0.849 162.035141 1.54 162.058762 0.465 162.071533 0.705 163.030487 0.875 163.042969 6.909 163.066864 0.662 164.050797 6.045 165.046143 1.186 169.076126 0.749 170.060272 0.836 171.055557 1.822 172.055893 1.62 172.075974 0.567 173.051453 0.58 173.522812 1.403 173.525742 1.156 173.52684 1.218 173.530685 0.942 174.035233 0.537 174.059143 0.681 174.071548 0.825 175.04303 0.652 175.066849 1.194 176.0383 1.799 176.050903 3.961 176.07457 0.522 177.046097 1.143 177.058716 5.227 178.030136 6.341 178.053772 6.56 178.066422 1.384 179.037918 8.881 180.045654 2.21 182.060287 0.542 185.071228 1.585 187.043076 0.451 187.066818 1.521 188.038223 0.822 188.050827 6.087 188.074615 0.462 189.046112 1.872 189.058655 1.146 189.082535 0.616 190.030045 1.523 190.053909 2.308 190.066467 3.07 191.037933 4.37 191.061584 4.495 191.074249 0.525 191.081833 0.555 192.045715 27.087 192.068329 1.545 192.082291 0.442 193.040771 6.894 193.053848 10.706 194.024963 2.486 194.048935 0.692 195.055435 0.517 197.071243 0.942 198.055328 0.42 199.043045 0.782 199.049271 1.269 200.05101 1.75 200.070862 0.551 201.058762 2.212 202.054092 1.173 202.066513 6.216 203.038055 1.484 203.061737 4.659 203.074402 2.981 204.033249 1.604 204.045731 5.983 204.069763 0.914 204.082077 5.259 205.041031 6.595 205.077408 5.781 205.089935 1.547 206.061523 2.533 207.056534 4.558 207.069305 2.165 209.036194 0.513 211.087021 0.914 212.07103 0.466 213.066116 2.827 214.066635 1.001 215.06189 6.792 215.074524 0.853 216.045639 1.656 216.069702 3.666 216.082336 2.723 217.041168 1.399 217.053787 1.926 217.077545 10.627 218.048996 2.542 218.061478 7.033 218.072678 0.529 218.085449 4.348 219.056763 55.359001 219.069321 8.325 219.093277 2.635 220.064697 14.374 220.077194 3.646 221.072433 3.964 225.066223 0.451 227.061905 2.541 227.08165 0.676 228.069824 1.007 228.089859 0.557 229.077499 2.863 230.061401 7.668 230.084946 1.555 231.056808 7.821 231.093124 8.11 232.064606 0.547 232.077087 11.046 233.072403 15.056 233.08461 9.849 233.109253 2.774 234.055832 1.649 234.080505 7.956 235.087952 6.185 237.067032 0.515 243.056793 1.098 243.093079 5.81 244.064682 3.485 244.076889 0.777 245.036133 0.839 245.038712 1.647 245.072372 37.362999 245.0802 0.462 245.108383 9.641 246.080338 2.637 246.092789 1.31 247.088058 6.875 247.100494 1.711 248.095734 6.58 249.103165 3.2 254.104752 0.481 256.107941 0.974 257.108765 1.46 259.087952 30.117001 259.124298 1.711 260.095734 11.437 260.119568 3.359 261.068359 3.001 261.103607 80.178001 262.09906 0.554 263.045837 2.1 271.130402 1.074 273.103973 4.666 274.098114 0.448 274.111694 27.598 275.119507 9.5 276.114807 6.017 279.077179 1.271 280.144867 0.474 281.151825 1.072 288.114288 0.57 289.115784 0.582 289.135101 100.0 289.1539 0.621 297.147491 2.552 301.158722 1.38 305.093719 1.049 312.171295 2.848 315.11441 1.105 315.149994 1.127 317.15387 2.752 318.098022 1.02 330.160339 1.723 332.177124 71.181999 333.124756 3.48 376.167114 87.856003 END IONS BEGIN IONS TITLE=CCMSLIB00010138090 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138090 SCANS=8366 41.795071 1.545 41.797356 1.807 42.033859 3.062 44.049507 13.909 56.049431 2.7 58.065105 4.583 70.065033 3.832 71.072845 1.085 82.065231 1.068 84.080673 6.049 149.715149 2.574 151.043213 1.07 163.042847 4.892 164.050797 2.533 171.055786 1.082 173.522171 1.221 173.528168 1.387 173.530685 1.072 176.050995 1.238 177.05867 2.8 178.030106 2.941 178.053558 7.161 179.037781 10.108 180.045166 1.533 188.050644 4.326 190.029938 1.733 190.066345 3.494 191.038101 2.576 191.061279 5.116 192.045547 18.997999 192.067963 1.759 193.040604 7.846 193.054886 4.598 194.024948 2.829 199.048828 1.445 202.066406 7.075 203.061569 5.303 204.045319 6.811 204.081818 3.733 205.040817 7.507 205.077332 6.58 206.061539 2.491 207.056473 5.188 211.08699 1.04 213.065857 3.218 215.061874 6.936 216.045303 1.885 216.069473 2.565 217.077545 12.096 218.061066 6.629 218.085526 4.949 219.056747 51.893002 219.093811 2.999 220.064774 16.361 221.072464 4.512 229.077316 3.258 230.061249 8.728 230.084839 1.77 231.056778 8.902 231.093094 9.231 232.076889 12.573 233.072357 17.136999 233.084152 8.946 233.109329 3.157 234.05571 1.877 234.080521 9.056 235.087952 7.039 243.092865 6.613 245.038712 1.874 245.072327 42.528 245.108276 10.974 246.08046 3.001 247.088104 7.825 248.095718 7.489 249.103043 3.643 256.107941 1.109 257.108826 1.662 259.08783 15.778 260.095703 13.018 261.068787 3.415 261.103546 47.283001 263.045837 2.39 271.130402 1.223 273.104523 2.293 274.111755 31.412001 275.119507 10.813 276.114777 6.848 279.077179 1.446 281.151825 1.22 289.135223 60.803001 297.147491 2.905 301.158722 1.57 305.093719 1.194 312.171295 3.242 315.149994 1.283 317.15387 3.133 318.098022 1.161 330.160339 1.962 332.177216 60.289001 333.124725 3.961 376.167114 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138091 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138091 SCANS=8367 42.033859 5.9 44.0495 26.802999 56.049431 5.202 58.065083 8.832 70.065018 7.385 71.072845 2.092 82.065231 2.059 84.080673 9.116 151.043213 2.061 163.042847 9.428 164.050797 4.881 171.055786 2.086 173.52771 2.673 176.050995 2.386 177.05867 5.395 178.030106 5.667 178.053558 13.799 179.037781 19.479 180.045166 2.955 188.050644 8.336 190.029938 3.34 190.066345 6.734 191.038101 4.964 191.061279 9.859 192.045547 36.609001 192.067963 3.389 193.040604 15.12 193.054886 8.861 194.024948 5.452 199.048828 2.784 202.066406 13.633 203.061569 10.219 204.045319 13.124 204.081818 7.193 205.040817 14.466 205.077332 12.68 206.061539 4.8 207.056473 9.997 211.08699 2.004 213.065857 6.201 215.061874 13.366 216.045303 3.633 216.069473 4.944 217.077499 23.309999 218.061066 12.774 218.085526 9.537 219.056732 100.0 219.093811 5.779 220.064774 31.528 221.072495 8.695 229.077316 6.279 230.061249 16.819 231.056778 17.153999 231.093048 17.789 232.076889 24.228001 233.072357 33.023998 233.109192 5.692 234.05571 3.618 234.080841 3.792 235.08786 11.349 243.092865 12.744 245.038712 3.612 245.072235 81.953003 245.108063 21.146999 246.08046 5.783 247.087814 15.079 256.107819 2.007 257.108978 3.203 259.087646 30.405001 261.068787 6.581 261.103455 91.115997 263.045837 4.606 273.104523 4.419 274.111511 3.225 279.077179 2.787 289.134399 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010138092 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138092 SCANS=8368 44.049522 8.329 58.065163 2.697 70.065086 1.707 84.080681 9.949 173.522171 2.008 173.530685 1.763 217.077957 2.209 219.057022 13.185 221.072403 4.466 230.084839 2.911 231.093185 7.511 232.076935 2.499 233.084076 14.713 233.109467 5.192 234.080414 14.893 235.088058 11.577 245.07254 16.614 245.108566 13.667 247.088562 8.045 248.095627 12.317 249.103043 5.991 256.108063 1.823 257.108612 1.69 259.087982 12.855 260.095795 21.41 261.103638 58.632 271.130402 2.011 274.111786 51.662998 275.119537 17.784 276.11499 11.263 281.151825 2.007 289.135284 100.0 297.147491 4.778 301.158722 2.582 305.093719 1.964 312.171356 5.332 315.149994 2.11 317.153687 5.153 318.098022 1.91 330.160339 3.226 332.177307 99.153999 333.124573 6.515 376.167175 45.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010138093 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138093 SCANS=8369 41.795071 1.545 41.797356 1.807 149.715149 2.574 173.528641 1.343 219.055237 1.016 233.084625 1.507 234.08078 1.401 235.087723 1.225 245.07341 1.207 248.096039 1.993 259.089569 1.166 260.095276 3.167 261.103516 5.705 274.111694 9.973 275.119446 2.295 276.114105 2.036 289.134979 14.477 312.171204 1.566 317.154297 1.441 332.177155 54.037998 333.125214 1.367 376.167114 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138094 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138094 SCANS=8370 42.033859 5.9 44.0495 26.802999 56.049431 5.202 58.065083 8.832 70.065018 7.385 71.072845 2.092 82.065231 2.059 84.080673 9.116 151.043213 2.061 163.042847 9.428 164.050797 4.881 171.055786 2.086 173.52771 2.673 176.050995 2.386 177.05867 5.395 178.030106 5.667 178.053558 13.799 179.037781 19.479 180.045166 2.955 188.050644 8.336 190.029938 3.34 190.066345 6.734 191.038101 4.964 191.061279 9.859 192.045563 36.609001 192.067963 3.389 193.040604 15.12 193.054886 8.861 194.024948 5.452 199.048828 2.784 202.066406 13.633 203.061569 10.219 204.045319 13.124 204.081818 7.193 205.040817 14.466 205.077332 12.68 206.061539 4.8 207.056473 9.997 211.08699 2.004 213.065857 6.201 215.061874 13.366 216.045303 3.633 216.069473 4.944 217.077499 23.309999 218.061066 12.774 218.085526 9.537 219.056732 100.0 219.093811 5.779 220.064758 31.528 221.072495 8.695 229.077316 6.279 230.061249 16.819 231.056778 17.153999 231.093048 17.789 232.076889 24.228001 233.07225 33.023998 233.109192 5.692 234.05571 3.618 234.080841 3.792 235.08786 11.349 243.092865 12.744 245.038712 3.612 245.072205 81.953003 245.108063 21.146999 246.08046 5.783 247.087814 15.079 256.107819 2.007 257.108978 3.203 259.087646 30.405001 261.068787 6.581 261.103394 91.115997 263.045837 4.606 273.104523 4.419 274.111511 3.225 279.077179 2.787 289.134399 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010138095 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138095 SCANS=8371 44.049522 8.329 58.065163 2.697 70.065086 1.707 84.080681 9.949 173.522171 2.008 217.077957 2.209 219.057022 13.185 221.072403 4.466 230.084839 2.911 231.093185 7.511 232.076935 2.499 233.084076 14.713 233.109467 5.192 234.080414 14.893 235.088058 11.577 245.07254 16.614 245.108566 13.667 247.088562 8.045 248.095627 12.317 249.103043 5.991 256.108063 1.823 257.108612 1.69 259.087982 12.855 260.095795 21.41 261.103607 58.632 271.130402 2.011 274.111786 51.662998 275.119537 17.784 276.11499 11.263 281.151825 2.007 289.135284 100.0 297.147491 4.778 301.158722 2.582 305.093719 1.964 312.171356 5.332 315.149994 2.11 317.153687 5.153 318.098022 1.91 330.160339 3.226 332.177246 99.153999 333.124573 6.515 376.167175 45.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010138096 PEPMASS=376.167 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=MCE-DRUG NAME=Gatifloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138096 SCANS=8372 41.795071 1.545 41.797356 1.807 149.715149 2.574 173.528641 1.343 219.055237 1.016 233.084625 1.507 234.08078 1.401 235.087723 1.225 245.07341 1.207 248.096039 1.993 259.089569 1.166 260.095276 3.167 261.103516 5.705 274.111694 9.973 275.119446 2.295 276.114105 2.036 289.134979 14.477 312.171204 1.566 317.154297 1.441 332.177124 54.037998 333.125214 1.367 376.167053 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138097 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138097 SCANS=8373 42.033813 2.352 51.022991 2.458 53.038647 0.167 54.033794 0.695 55.054131 2.408 56.049389 0.898 65.038628 0.211 67.054276 0.228 69.069748 0.37 77.038605 0.89 79.054253 0.224 83.085503 0.239 84.07386 0.38 84.080551 100.0 84.08625 2.12 84.089531 1.519 84.092262 1.003 84.095695 0.4 91.054237 0.599 93.069931 0.249 95.049164 1.435 103.054222 0.46 105.033554 0.49 105.044685 0.222 106.065193 0.18 107.049171 0.118 109.101151 0.123 119.049225 0.157 121.064873 0.406 123.044106 1.391 131.049255 0.302 132.080902 0.123 134.060089 0.217 135.044128 0.177 149.059769 7.227 149.063339 0.123 149.704697 0.184 149.711624 0.326 149.713959 0.492 149.717133 0.537 149.720688 0.111 149.725708 0.217 163.075531 1.059 173.05983 0.15 173.517563 0.303 173.520752 0.296 173.524124 0.395 173.52655 0.14 173.529144 0.318 175.075562 1.309 180.138412 0.559 190.086411 0.878 191.070496 2.094 192.102081 0.117 316.191498 1.399 318.206482 0.401 334.201447 0.734 405.275696 10.687 END IONS BEGIN IONS TITLE=CCMSLIB00010138098 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138098 SCANS=8374 42.033813 2.352 54.033688 0.488 55.054111 2.408 56.049389 0.898 67.054276 0.228 69.069603 0.296 84.07386 0.38 84.080551 100.0 84.08625 2.12 84.089531 1.519 84.092262 1.003 84.095695 0.4 91.054199 0.236 131.049469 0.228 149.059738 3.619 163.075577 1.059 173.517563 0.303 173.52037 0.296 173.524612 0.373 173.529144 0.318 175.0755 0.846 180.138382 0.248 190.086441 0.537 191.070572 1.336 316.191498 1.399 318.206177 0.401 334.201447 0.734 405.275696 10.687 END IONS BEGIN IONS TITLE=CCMSLIB00010138099 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138099 SCANS=8375 42.033802 2.388 54.033688 0.496 55.054119 2.445 56.049389 0.912 67.054276 0.232 69.069603 0.301 84.080597 100.0 84.086243 2.153 84.089561 1.379 84.092285 1.019 84.09568 0.389 91.054199 0.24 131.049469 0.232 149.059814 3.491 163.075577 1.075 173.52037 0.3 173.529144 0.323 175.075638 0.859 190.086563 0.545 191.070557 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010138100 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138100 SCANS=8376 42.033878 0.387 55.054058 0.307 84.073921 0.38 84.080597 100.0 84.086151 2.11 84.089714 1.519 84.092255 0.932 84.095711 0.4 149.059769 3.619 173.517166 0.251 173.524612 0.373 175.075104 0.288 180.138382 0.248 190.086227 0.322 191.070786 1.044 316.192047 1.399 318.206116 0.401 405.276642 1.001 END IONS BEGIN IONS TITLE=CCMSLIB00010138101 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138101 SCANS=8377 84.073799 0.562 84.080414 100.0 84.086365 3.027 84.089317 2.376 84.092224 0.96 149.059372 1.607 173.517899 0.482 191.069717 0.404 316.190826 1.905 318.206268 0.5 334.201447 1.168 405.275604 16.999001 END IONS BEGIN IONS TITLE=CCMSLIB00010138102 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138102 SCANS=8378 42.033798 2.388 54.033688 0.496 55.054111 2.445 56.049347 0.912 67.054276 0.232 69.069603 0.301 84.080574 100.0 84.086243 2.153 84.089523 1.379 84.092255 1.019 84.09568 0.389 91.054199 0.24 131.049469 0.232 149.059784 3.491 163.075439 1.075 173.529144 0.323 175.075684 0.859 190.086563 0.545 191.070526 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010138103 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138103 SCANS=8379 42.033878 0.387 55.054058 0.307 84.073921 0.38 84.080589 100.0 84.086128 2.11 84.089706 1.519 84.092255 0.932 84.095711 0.4 149.059769 3.619 173.517166 0.251 175.075104 0.288 180.138382 0.248 190.086227 0.322 191.070801 1.044 316.191956 1.399 318.206116 0.401 405.27652 1.001 END IONS BEGIN IONS TITLE=CCMSLIB00010138104 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138104 SCANS=8380 84.073799 0.562 84.08036 100.0 84.086365 3.027 84.089317 2.376 84.092224 0.96 149.059372 1.607 173.518768 0.482 191.069717 0.404 316.190826 1.905 318.206268 0.5 334.201447 1.168 405.27536 16.999001 END IONS BEGIN IONS TITLE=CCMSLIB00010138105 PEPMASS=440.186 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=MCE-DRUG NAME=GSK-356278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138105 SCANS=8381 41.038673 0.558 42.033916 0.459 44.014271 0.353 44.979424 5.85 51.023006 0.616 52.01825 0.838 55.029125 0.34 55.054134 1.748 56.049545 0.643 58.995045 1.965 63.022984 0.341 64.018181 0.334 66.033852 8.45 67.029099 0.791 67.041641 0.376 67.054016 1.238 68.049484 7.336 78.033836 2.955 79.021057 1.073 79.029121 1.288 79.041718 0.329 85.010597 4.826 90.03392 0.336 92.049385 0.765 93.044762 10.979 94.028816 0.542 94.040024 1.336 104.024384 0.521 104.03688 0.842 105.008453 0.331 105.044754 7.184 106.039963 1.354 106.052574 1.59 108.044106 0.744 119.047829 0.539 120.055664 20.011 121.03968 7.161 121.050919 2.483 126.037163 14.949 127.044998 2.7 132.031876 0.545 132.055664 5.191 133.039749 0.517 133.050964 0.519 148.050629 17.447001 148.061874 1.545 149.023468 0.754 149.045929 0.859 149.713882 1.206 149.716248 2.441 156.011185 1.766 160.038086 0.922 160.061859 5.975 161.045975 0.624 169.043228 6.466 173.52211 0.849 173.524139 1.284 173.527191 1.277 173.531387 0.688 176.056885 100.0 176.06572 0.5 188.0569 14.328 188.093292 1.385 189.077332 1.293 203.06778 0.668 204.088287 55.548 215.048233 1.233 216.081924 0.381 216.088348 23.313 328.097504 0.758 356.12912 8.63 368.12973 3.911 440.186981 18.701 END IONS BEGIN IONS TITLE=CCMSLIB00010138106 PEPMASS=440.186 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=MCE-DRUG NAME=GSK-356278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138106 SCANS=8382 55.054134 2.964 67.054016 2.1 79.021057 1.82 85.010422 1.722 92.049385 1.298 108.044106 1.261 120.055603 3.921 121.039841 1.167 126.03714 21.658001 127.044945 3.229 132.055588 1.993 148.050613 10.65 149.023468 1.279 156.011185 2.995 160.061661 3.052 169.043289 10.966 173.527191 2.165 173.531387 1.167 176.056976 100.0 188.057007 15.871 188.093307 2.348 189.077423 2.193 204.08844 35.483002 215.048233 2.091 216.088516 14.464 328.097076 1.286 356.129669 10.981 368.12973 6.633 440.186981 31.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010138107 PEPMASS=440.186 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=MCE-DRUG NAME=GSK-356278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138107 SCANS=8383 55.054131 2.964 67.054062 2.1 79.020966 1.239 85.010422 1.722 92.049385 1.298 108.044106 1.261 120.055603 3.921 121.039841 1.167 126.037148 21.658001 127.044899 3.229 132.055588 1.993 148.050568 10.65 149.023468 1.279 160.061661 3.052 169.043304 6.951 173.531387 1.167 176.056992 100.0 188.056992 15.871 188.093307 2.348 189.077423 2.193 204.088501 23.313 216.088608 11.302 356.129639 2.075 368.128754 1.48 END IONS BEGIN IONS TITLE=CCMSLIB00010138108 PEPMASS=440.186 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=MCE-DRUG NAME=GSK-356278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138108 SCANS=8384 79.021095 3.665 156.010941 9.442 173.526337 6.828 215.048233 6.592 440.186737 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138109 PEPMASS=440.186 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=MCE-DRUG NAME=GSK-356278 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138109 SCANS=8385 55.054142 4.983 67.053955 4.37 79.021095 4.736 126.037117 28.867001 127.045044 3.657 148.050919 3.801 156.01149 6.567 169.043289 28.533001 173.528244 4.532 176.056931 100.0 188.057053 12.534 204.088394 92.328003 216.088455 37.634998 328.097076 3.346 356.129669 28.572001 368.129944 17.259001 440.188354 14.745 END IONS BEGIN IONS TITLE=CCMSLIB00010138110 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138110 SCANS=8386 55.798862 0.917 63.022949 0.786 65.03862 7.892 80.049515 0.799 81.033501 1.026 90.033836 10.234 90.046432 1.155 92.049515 4.237 93.057289 2.987 94.065163 0.373 95.04911 0.466 104.049477 1.909 106.028786 1.629 108.044388 0.681 109.052261 2.025 110.060112 0.357 116.049446 0.754 117.05732 3.841 118.041435 0.408 118.065117 0.495 121.052315 0.478 127.041733 0.672 128.049515 0.658 132.044464 4.27 133.052277 1.398 134.023697 1.257 134.060089 1.395 136.039368 0.335 143.036682 0.741 144.044464 2.927 145.052277 10.117 146.06015 1.327 148.039307 0.381 149.047211 1.34 149.707245 0.714 149.709747 0.484 149.711334 0.571 149.713348 1.783 149.715805 2.384 149.719925 1.003 149.728241 0.527 149.730392 0.398 154.065262 0.476 155.036789 0.339 156.044373 0.883 159.067902 0.463 160.039368 2.299 161.047226 1.966 162.055069 5.702 163.054367 0.443 164.049652 0.58 166.065308 0.502 172.03952 3.776 173.047348 23.875999 173.518402 1.189 173.521805 1.309 173.524261 1.604 173.526596 0.878 173.530472 1.04 174.055252 0.913 176.034149 0.436 176.070328 0.885 177.042496 0.636 177.057526 0.439 178.065353 0.728 180.080917 1.364 182.06041 0.815 187.062683 4.395 188.034409 1.426 189.04216 2.717 189.078537 4.527 190.050034 14.94 190.065277 1.465 191.060379 0.462 191.073151 1.379 192.068268 0.402 193.076187 0.448 194.06012 0.451 195.091843 0.714 196.075989 0.373 204.065826 0.475 205.037384 0.649 205.076355 1.89 206.060333 1.992 206.084244 0.65 207.068222 1.478 207.091904 0.459 208.063263 0.377 208.07605 1.616 209.071014 0.619 209.083755 1.377 219.068054 0.704 220.07608 0.593 221.071243 3.635 221.083389 0.404 222.079132 1.071 223.08699 1.461 224.09491 1.515 225.102615 0.568 231.05542 0.532 232.063507 0.573 233.071289 2.548 234.079071 0.996 235.063354 0.547 235.086945 2.088 236.070953 1.418 236.094879 0.817 237.066162 0.648 237.078506 0.623 245.07132 0.597 246.078934 0.445 248.058273 1.521 248.070831 0.405 249.066132 4.385 250.073959 3.865 250.086273 0.634 251.081757 3.519 252.089264 1.046 252.10202 0.486 253.097412 6.32 260.058228 0.438 261.066101 4.101 262.073944 4.058 263.081696 2.896 264.065826 0.685 264.090363 0.974 265.07309 1.203 266.081329 1.098 277.061249 3.922 278.069031 3.202 279.076874 26.261 280.084503 0.877 280.097229 2.049 281.092682 26.061001 281.105286 2.942 282.100342 2.583 289.061279 1.133 290.069 0.474 291.076996 4.303 292.085052 1.313 293.055389 0.37 295.107849 0.538 296.11615 0.448 297.12384 39.326 297.162781 0.754 305.056061 1.32 307.063812 0.484 307.071686 58.935001 307.108276 9.717 308.079529 12.13 320.079987 3.14 323.080261 0.643 323.084869 0.445 323.102966 100.0 323.124969 0.674 347.101318 1.101 347.140381 2.7 375.098358 1.785 391.130219 4.177 502.177704 45.740002 END IONS BEGIN IONS TITLE=CCMSLIB00010138111 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138111 SCANS=8387 55.798862 1.059 93.057106 1.276 173.046722 0.844 173.518402 1.374 173.526199 1.748 173.530472 1.201 176.070328 1.023 187.062683 5.078 189.041656 1.71 189.07843 4.569 190.049942 4.543 252.089081 1.209 253.097473 2.624 263.081573 1.595 264.090881 1.125 265.072845 1.39 266.081329 1.268 278.069458 1.698 279.077057 7.2 280.097198 1.198 281.093719 9.103 282.100311 2.849 291.077667 1.001 292.08548 1.517 297.124023 27.504999 297.162781 0.872 307.071594 14.992 307.108948 7.97 308.079803 7.679 320.079987 3.629 323.103119 100.0 347.101318 1.272 347.140381 3.12 375.098358 2.063 391.130219 4.827 502.177704 52.849998 END IONS BEGIN IONS TITLE=CCMSLIB00010138112 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138112 SCANS=8388 93.057106 1.276 173.046722 0.844 173.517853 1.286 173.525269 1.748 173.530472 1.201 176.070328 1.023 187.062683 5.078 189.041656 1.71 189.07843 4.569 190.049942 4.543 252.089081 1.209 253.097473 2.624 263.081573 1.595 264.090881 1.125 265.072845 1.39 266.081329 1.268 278.069458 1.698 279.077057 7.2 280.097198 1.198 281.093719 9.103 282.100311 2.849 291.077667 1.001 292.08548 1.517 297.124023 27.504999 297.162781 0.872 307.071594 14.992 307.108948 7.97 308.079803 7.679 320.079987 3.629 323.103119 100.0 347.101318 1.272 347.140381 3.12 375.098358 2.063 391.130219 4.827 END IONS BEGIN IONS TITLE=CCMSLIB00010138113 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138113 SCANS=8389 55.798862 2.004 173.518921 2.6 173.527191 3.123 502.177704 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138114 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138114 SCANS=8390 93.057076 1.157 173.525269 1.748 176.070328 1.023 187.062576 5.053 189.041763 1.71 189.078278 4.569 190.04985 4.543 252.089081 1.209 253.097626 2.624 263.081573 1.595 264.090454 1.125 265.072845 1.39 266.081146 0.916 278.069305 1.122 279.077148 7.2 280.097351 1.198 281.093842 9.103 282.100098 2.849 291.077118 1.001 292.085297 1.517 297.124054 27.504999 307.071716 14.992 307.108734 7.97 308.080078 7.679 320.080109 3.629 323.103149 100.0 347.101868 1.272 347.140228 3.12 375.098145 2.063 391.130219 4.827 END IONS BEGIN IONS TITLE=CCMSLIB00010138115 PEPMASS=502.177 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=MCE-DRUG NAME=Cabozantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138115 SCANS=8391 55.798862 2.004 173.527191 3.123 502.177521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138116 PEPMASS=231.02 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=MCE-DRUG NAME=guanabenz [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=N/N=C/c1c(Cl)cccc1Cl INCHI=InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ INCHIAUX=WDZVGELJXXEGPV-YIXHJXPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138116 SCANS=8392 42.993053 0.214 43.029064 25.219999 43.031254 0.651 46.99498 0.56 51.022995 0.23 53.002251 0.171 53.49786 0.139 57.756447 0.283 57.934799 4.748 58.039898 7.359 59.047714 8.632 60.055531 3.416 60.983997 0.168 61.007343 0.239 61.010582 1.195 61.979244 1.444 62.018368 1.339 63.022957 2.032 64.018219 0.2 68.013107 0.243 68.024277 0.467 68.94265 0.387 72.937119 0.226 72.983978 0.283 73.007317 0.281 74.015114 6.409 74.93084 3.025 74.937485 1.274 75.022949 2.931 75.945358 0.384 76.018204 0.282 77.997475 0.432 79.021118 0.473 84.983955 1.175 85.050751 12.077 85.979279 0.168 86.963219 2.888 87.945465 0.203 88.01825 0.136 89.002174 0.227 89.038612 0.192 90.01001 0.455 90.033836 1.378 91.041687 0.417 92.947899 0.472 93.033539 0.197 93.955719 0.442 98.999626 0.699 99.010384 6.414 100.018211 40.102001 100.021553 0.517 101.02607 0.208 101.906921 0.407 102.914703 1.312 104.930351 1.311 108.984009 16.513 109.979218 0.169 109.991859 0.746 110.999634 0.64 111.994881 0.286 115.02916 0.615 116.036949 0.278 116.070534 0.609 117.044762 0.468 118.028793 7.67 118.052635 0.563 119.036621 0.81 119.917557 0.208 120.925117 0.419 122.940903 1.381 122.99968 0.566 123.994942 1.865 125.002731 0.253 126.010544 2.006 126.994545 1.077 128.002426 0.935 129.010239 1.514 132.96077 0.528 134.940918 0.171 135.99498 5.492 136.039368 0.378 137.002823 0.533 137.928131 2.189 138.010742 0.145 139.005859 1.292 142.005569 0.167 142.040024 0.232 143.047913 0.374 144.960785 1.602 145.005188 0.256 145.051132 0.141 145.968567 11.01 145.971222 0.143 149.70285 0.174 149.708954 0.292 149.71344 0.332 149.715668 0.568 149.71904 0.333 149.727173 0.203 151.00589 0.432 151.018356 0.182 152.013702 1.29 152.944901 0.435 152.951508 6.561 153.0215 3.448 154.005508 9.416 154.016724 0.327 154.019958 0.344 155.000793 0.3 158.976486 1.099 159.971817 1.31 162.951874 0.328 162.971405 2.116 164.001175 26.042 164.009338 0.186 164.99826 0.167 170.955475 0.208 170.95787 1.151 170.960678 2.147 170.964066 0.143 171.026825 0.478 171.960739 0.149 171.963043 0.627 171.971756 93.0 171.980469 0.562 171.983078 0.307 172.962585 0.145 172.964783 0.278 172.967026 7.901 172.979721 14.588 173.521179 0.151 173.524628 0.287 173.987473 0.267 178.016891 0.229 179.024857 1.531 184.979553 0.153 185.987534 0.247 186.982742 1.479 188.966537 0.992 188.998398 7.707 189.982544 1.048 190.946991 0.629 192.962677 1.074 213.94635 0.358 213.977921 0.131 213.981644 0.297 213.983871 0.274 213.99379 59.948002 214.003296 0.333 214.005859 0.445 230.966766 0.824 230.977386 0.716 231.02063 100.0 231.074829 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010138117 PEPMASS=231.02 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=MCE-DRUG NAME=guanabenz [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=N/N=C/c1c(Cl)cccc1Cl INCHI=InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ INCHIAUX=WDZVGELJXXEGPV-YIXHJXPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138117 SCANS=8393 43.029053 25.219999 43.031254 0.651 46.99498 0.56 57.756447 0.283 57.934708 1.824 58.039898 7.359 59.047714 8.632 60.055531 3.416 61.010536 1.195 62.018368 1.339 68.024162 0.467 68.94265 0.387 74.930748 3.025 74.937416 0.747 75.945312 0.384 79.021118 0.473 84.983727 0.359 85.050751 12.077 86.96312 1.136 90.03363 0.413 92.947899 0.472 93.95565 0.442 98.999512 0.417 100.018112 3.908 102.914574 0.604 104.930283 0.401 108.983871 2.5 116.070534 0.609 118.028778 2.292 118.052818 0.3 120.925117 0.419 122.94088 1.381 126.010422 1.854 126.994537 1.077 128.002396 0.935 135.99501 3.602 137.002838 0.533 137.928162 2.189 144.960892 1.342 145.968582 3.228 149.708954 0.292 152.014038 0.388 152.951492 6.561 153.021561 2.3 154.005493 8.434 154.019958 0.344 155.000824 0.3 158.976562 1.029 159.972076 0.45 162.951874 0.328 162.971466 2.113 164.001266 21.25 170.95787 1.151 170.960678 2.147 171.026825 0.478 171.971848 44.014999 172.964783 0.278 172.966965 7.901 172.980087 3.225 179.025085 0.689 186.982788 1.479 188.966537 0.992 188.99855 5.651 189.982605 1.048 190.946991 0.629 192.962677 1.074 213.94635 0.358 213.993927 50.580002 230.966766 0.824 230.977386 0.716 231.02063 100.0 231.074829 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010138118 PEPMASS=231.02 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=MCE-DRUG NAME=guanabenz [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=N/N=C/c1c(Cl)cccc1Cl INCHI=InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ INCHIAUX=WDZVGELJXXEGPV-YIXHJXPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138118 SCANS=8394 43.029053 59.484001 43.031254 1.537 43.032345 1.312 46.99498 1.32 57.934708 4.303 58.039886 14.983 59.047707 20.360001 60.055531 4.306 61.010529 2.402 62.018349 3.159 68.024139 1.102 68.94265 0.913 74.930748 7.135 74.937416 1.761 75.945312 0.905 84.983727 0.847 85.050728 1.286 86.96312 2.679 90.03363 0.974 92.947899 1.114 93.95565 1.043 98.999512 0.983 100.018112 9.218 102.914574 1.424 104.930229 0.946 108.983871 5.897 118.028778 5.407 118.052818 0.707 120.925117 0.988 122.940918 3.256 126.010422 4.372 126.994537 2.54 128.002396 2.206 135.99501 8.497 137.002838 1.258 137.928116 5.162 144.960892 3.165 145.968582 7.615 152.014038 0.915 152.951035 1.189 153.021515 5.426 154.005493 19.893999 154.019958 0.81 155.000824 0.709 158.976562 2.428 159.972076 1.061 162.971466 4.984 164.001266 50.122002 171.971848 100.0 172.966965 18.636 172.980515 4.304 188.998734 2.011 189.982422 2.472 213.994202 2.353 END IONS BEGIN IONS TITLE=CCMSLIB00010138119 PEPMASS=231.02 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=MCE-DRUG NAME=guanabenz [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=N/N=C/c1c(Cl)cccc1Cl INCHI=InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ INCHIAUX=WDZVGELJXXEGPV-YIXHJXPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138119 SCANS=8395 43.029049 17.268 58.039906 14.549 59.047729 5.713 60.055523 6.755 61.01054 2.363 62.018368 2.554 68.024208 0.576 74.930756 1.897 79.021118 0.935 85.050751 22.462 104.930336 0.765 116.070633 1.204 122.940819 2.597 137.928421 0.769 152.951462 11.991 153.021683 1.568 162.951874 0.649 164.00119 1.519 170.95787 2.277 171.026825 0.515 171.971848 87.021004 172.964783 0.549 172.979874 6.376 179.025085 1.362 186.982742 2.924 188.998535 11.173 189.983032 1.176 190.947327 0.606 192.962646 1.235 213.94635 0.708 213.993896 100.0 231.020676 54.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010138120 PEPMASS=231.02 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=MCE-DRUG NAME=guanabenz [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=N/N=C/c1c(Cl)cccc1Cl INCHI=InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ INCHIAUX=WDZVGELJXXEGPV-YIXHJXPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138120 SCANS=8396 43.029057 2.417 57.756447 0.283 58.039906 3.181 59.047783 0.471 60.055542 2.29 61.010536 0.646 62.018394 1.08 85.050758 12.077 116.070335 0.309 122.940971 0.364 149.708954 0.292 152.951553 6.561 170.960678 2.147 171.026825 0.478 171.971909 12.4 172.979889 0.333 186.982864 0.791 188.966537 0.992 188.99855 2.652 189.982452 0.369 190.946838 0.629 192.962692 1.074 213.993958 38.937 230.966766 0.824 230.977386 0.716 231.020615 100.0 231.074829 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010138121 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138121 SCANS=8397 41.038685 1.12 42.033928 0.121 43.009979 0.09 44.049557 2.69 45.033588 1.341 51.023003 0.184 53.770065 0.174 55.054298 0.161 57.069935 6.125 62.01511 0.392 63.022942 18.346001 64.018188 0.89 65.038589 0.795 66.033882 0.092 67.785255 0.218 70.028778 0.386 72.080742 1.616 74.015198 0.123 74.096428 5.699 75.022964 0.452 77.038582 0.115 88.018204 0.228 89.038574 34.919998 89.041168 0.529 90.033836 1.242 90.046425 1.071 91.054283 0.189 99.023033 0.147 100.112099 6.171 115.041763 0.136 115.05426 1.014 116.036697 0.087 116.040276 0.1 116.044716 0.334 116.046883 0.23 116.049515 100.0 116.052551 1.251 116.056091 0.292 116.058418 0.127 116.061127 0.132 117.057327 1.31 118.065201 0.361 125.038582 0.179 127.041641 0.483 128.049576 1.133 130.065201 1.012 131.073135 0.087 132.044586 0.327 132.080826 0.187 134.06012 1.578 140.049576 0.385 141.0448 0.142 142.065231 0.942 143.036652 0.262 143.060471 0.628 143.073135 0.334 144.037827 0.195 144.044479 33.466 144.047058 0.467 144.050751 0.262 144.054321 0.338 144.080795 0.467 145.052292 6.666 145.064911 0.131 146.06015 1.719 149.047348 0.13 149.708344 0.201 149.711365 0.14 149.714005 0.295 149.7164 0.471 149.72023 0.104 149.723206 0.172 149.725266 0.223 152.049606 0.231 153.044815 1.036 154.0401 0.112 154.065201 0.164 156.044556 0.375 156.080887 0.135 157.076065 0.104 157.088821 0.241 158.060181 1.501 158.096634 0.233 159.067978 0.42 159.091797 0.158 160.075836 1.808 162.055084 1.074 167.073196 0.228 168.068497 0.193 169.076294 0.766 170.060287 2.845 170.096588 0.222 171.055511 15.153 171.067795 0.182 171.091919 0.175 172.030838 0.238 172.039505 33.472 172.048264 0.211 172.063354 0.178 172.07576 0.597 172.112289 0.894 173.083908 0.11 173.521591 0.113 173.5242 0.368 173.526199 0.176 173.530136 0.183 177.042221 0.148 180.081085 0.222 182.096832 0.437 183.104568 0.185 184.075912 0.109 185.071259 0.252 186.079071 0.307 187.086838 2.25 197.071167 0.522 198.127945 0.133 199.086792 0.082 199.123322 0.206 200.107285 1.164 202.123093 0.377 215.058929 0.154 215.062515 0.098 215.066422 0.109 215.06955 0.715 215.072205 0.435 215.081833 99.892998 215.091446 0.521 215.094055 0.449 215.09758 0.331 215.101074 0.12 215.130066 0.208 225.13916 0.195 227.118286 1.615 228.102386 2.929 229.097687 0.082 243.149628 0.535 245.128708 0.083 253.134064 0.338 271.075012 0.326 271.122192 0.186 271.127411 0.659 271.130737 0.652 271.144531 99.466003 271.157928 0.264 271.161987 0.647 271.166779 0.22 271.171631 0.136 271.198364 0.295 271.213928 0.345 344.233185 18.569 END IONS BEGIN IONS TITLE=CCMSLIB00010138122 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138122 SCANS=8398 44.049519 1.128 45.033573 1.032 57.069885 5.829 70.028763 0.622 72.080666 1.944 74.096428 10.596 100.112091 5.655 116.0495 27.004999 128.049744 0.348 130.065048 0.732 132.044693 0.48 143.073242 0.345 144.044434 35.807999 144.054321 0.629 144.080383 0.569 145.052124 0.547 146.060135 2.633 157.088852 0.402 158.060074 1.803 160.075867 0.578 162.055069 1.996 170.060455 0.86 171.055496 9.729 172.03949 35.602001 172.075394 0.621 172.11203 0.503 173.525421 0.427 173.530136 0.341 182.097031 0.531 187.086761 2.255 199.123383 0.383 200.107056 1.14 202.123306 0.396 215.081909 51.294998 215.130066 0.386 225.139175 0.359 227.118195 1.48 228.102585 2.891 243.149551 0.677 271.075012 0.606 271.144562 100.0 271.198364 0.549 271.213928 0.641 344.233185 34.527 END IONS BEGIN IONS TITLE=CCMSLIB00010138123 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138123 SCANS=8399 44.049519 2.198 45.033573 2.013 57.069885 11.364 70.028763 1.213 72.080666 3.789 74.096397 7.995 100.112038 10.576 116.0495 52.646999 128.049744 0.679 130.065048 1.427 132.044693 0.936 143.073242 0.672 144.044434 69.806999 144.054321 1.225 144.080383 1.11 145.052124 1.066 146.060135 5.133 157.088852 0.783 158.060074 3.515 160.075867 1.126 162.055069 3.892 170.060455 1.677 171.055496 18.966 172.03949 69.406998 172.075394 1.211 172.11203 0.98 173.525421 0.832 182.097031 1.036 187.086761 4.396 199.123383 0.747 200.107056 2.223 202.123306 0.773 215.081879 100.0 215.130066 0.753 225.139175 0.699 227.118195 2.886 228.102386 5.636 243.149551 1.319 271.144714 12.41 END IONS BEGIN IONS TITLE=CCMSLIB00010138124 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138124 SCANS=8400 74.096451 10.596 100.112152 5.655 172.039352 0.626 215.082001 16.507 228.102982 1.453 271.075012 0.606 271.144623 100.0 271.198364 0.549 271.213928 0.641 344.233551 7.546 END IONS BEGIN IONS TITLE=CCMSLIB00010138125 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138125 SCANS=8401 74.096397 13.741 100.112076 3.832 173.530136 0.785 215.081863 5.952 271.144409 100.0 344.233124 79.491997 END IONS BEGIN IONS TITLE=CCMSLIB00010138126 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138126 SCANS=8402 44.049561 2.198 45.033573 2.013 57.069931 11.364 70.028763 1.213 72.080704 3.789 74.096428 7.995 100.112083 10.576 116.04953 52.646999 128.049744 0.679 130.065048 1.427 132.044693 0.936 143.073242 0.672 144.044449 69.806999 144.054321 1.225 144.080383 1.11 145.052124 1.066 146.060104 5.133 157.088852 0.783 158.060089 3.515 160.075867 1.126 162.055069 3.892 170.060455 1.677 171.055496 18.966 172.039505 69.406998 172.075394 1.211 172.11203 0.98 173.525391 0.818 182.097031 1.036 187.086761 4.396 199.123383 0.747 200.107056 2.223 202.123306 0.773 215.081848 100.0 215.130066 0.753 225.139175 0.699 227.118195 2.886 228.10228 5.636 243.149551 1.319 271.144623 12.41 END IONS BEGIN IONS TITLE=CCMSLIB00010138127 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138127 SCANS=8403 74.096458 10.596 100.11216 5.655 172.039352 0.626 215.082001 16.507 228.102905 1.453 271.075012 0.606 271.144623 100.0 271.198364 0.549 271.213928 0.641 344.233551 7.546 END IONS BEGIN IONS TITLE=CCMSLIB00010138128 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138128 SCANS=8404 74.096375 13.741 100.11203 3.832 215.081787 5.952 271.144318 100.0 344.233063 79.491997 END IONS BEGIN IONS TITLE=CCMSLIB00010138129 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138129 SCANS=8405 42.033951 0.276 44.049606 0.727 46.065228 0.138 52.531952 0.147 53.038658 0.159 56.013184 0.179 56.049591 0.126 65.038635 0.142 66.53875 0.234 72.044411 22.159 72.046761 0.197 74.060074 0.136 77.038597 1.59 91.054283 6.104 94.065201 0.156 95.049194 1.955 103.054306 0.158 104.049454 0.15 105.033539 2.134 105.044739 0.423 105.069939 0.135 107.049316 0.167 115.054321 16.532 116.049561 0.526 117.05735 0.737 117.069962 1.067 118.065193 16.330999 118.067284 0.173 128.06218 0.745 130.065231 0.114 131.07312 0.349 132.080887 0.663 134.096573 0.82 141.069992 0.981 144.080948 0.235 147.067947 0.658 149.70845 0.236 149.713699 0.349 149.715683 0.719 149.718292 0.163 149.723557 0.223 151.054413 0.225 152.062149 8.799 153.070038 0.216 154.07785 0.43 160.075729 0.151 160.112244 0.563 161.083618 0.252 165.070084 9.858 166.077927 2.59 167.073349 0.112 167.085739 5.752 168.080933 0.349 169.065033 0.31 169.088882 0.14 169.101318 0.136 173.514709 0.223 173.521332 0.345 173.524414 0.422 173.526688 0.146 173.528992 0.335 173.531738 0.242 176.062439 0.139 177.070007 0.17 178.077988 6.564 179.08577 0.821 180.080994 1.209 181.065094 0.201 181.088867 0.31 182.096664 0.106 188.107269 0.561 189.114899 0.197 191.085678 0.323 192.093414 0.107 193.088821 0.929 193.101395 2.112 194.072769 0.256 194.096695 6.443 195.080612 0.233 195.104523 0.344 204.080994 0.105 207.080811 0.14 208.076187 0.158 208.112366 0.831 209.120758 0.115 210.112656 0.125 210.116089 0.41 210.11879 0.328 210.127991 70.198997 210.137268 0.353 210.139832 0.432 210.14328 0.26 220.112427 0.223 222.091721 0.947 222.104218 0.176 223.099533 0.673 236.107376 0.73 238.123001 7.162 238.159286 0.131 265.146393 0.129 266.132324 0.254 266.13736 0.534 266.140839 0.447 266.154236 100.0 266.167389 0.143 266.171204 0.664 267.157623 0.155 477.23114 1.523 END IONS BEGIN IONS TITLE=CCMSLIB00010138130 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138130 SCANS=8406 72.044342 14.358 115.054237 2.087 167.086136 1.018 173.514709 0.855 173.520325 1.324 173.523636 1.202 173.525818 1.601 173.528992 1.285 173.531738 0.929 178.078262 0.924 193.10141 1.254 210.128098 51.469002 238.123062 6.135 266.154297 100.0 477.23114 5.847 END IONS BEGIN IONS TITLE=CCMSLIB00010138131 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138131 SCANS=8407 72.044342 27.895 115.054237 4.054 167.086136 1.978 173.523636 2.336 173.531387 1.804 178.078262 1.795 193.10141 2.437 210.128098 100.0 238.123062 11.92 266.154327 74.418999 END IONS BEGIN IONS TITLE=CCMSLIB00010138132 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138132 SCANS=8408 173.520325 1.324 173.528992 1.285 266.154266 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138133 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138133 SCANS=8409 173.514709 1.364 173.525818 2.553 173.532166 1.244 266.154266 100.0 477.23114 9.325 END IONS BEGIN IONS TITLE=CCMSLIB00010138134 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138134 SCANS=8410 72.044342 27.895 115.054222 4.054 167.086136 1.978 173.523636 2.336 178.078262 1.795 193.10141 2.437 210.128159 100.0 238.123154 11.92 266.154388 74.418999 END IONS BEGIN IONS TITLE=CCMSLIB00010138136 PEPMASS=477.23 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=MCE-DRUG NAME=loperamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138136 SCANS=8412 173.525818 2.553 266.154297 100.0 477.23111 9.325 END IONS BEGIN IONS TITLE=CCMSLIB00010138137 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138137 SCANS=8413 41.03867 0.801 42.033916 10.075 43.054321 0.655 44.049564 12.89 45.033573 0.439 55.05431 4.55 57.069939 0.828 58.065151 19.327 65.038612 0.488 67.029083 1.117 68.02433 11.304 68.0495 1.062 69.044769 1.2 69.069939 0.323 70.065109 76.100998 70.068474 1.459 71.049118 0.42 72.044395 1.069 75.02298 0.463 82.065201 0.664 83.072998 0.488 90.033844 0.987 91.05426 3.624 92.0495 0.708 94.040001 21.039 96.080734 1.27 97.039719 0.722 98.096451 9.947 102.033852 0.93 105.069923 2.038 113.071114 3.81 115.054237 1.542 116.062019 0.446 117.044754 0.319 117.069939 6.685 120.044434 1.239 128.062057 1.922 129.069946 3.052 130.040024 2.173 130.077789 0.698 131.085602 5.108 138.066299 35.846001 138.06958 0.365 141.070007 0.45 142.040024 0.825 143.047897 0.464 143.085632 1.393 144.05571 1.613 145.101334 3.968 147.116806 0.928 149.704208 0.317 149.712204 0.783 149.71376 0.561 149.71579 2.294 149.726059 0.57 155.085587 0.417 169.051071 9.368 169.057297 2.029 172.111984 0.329 173.515152 0.859 173.518234 1.286 173.52272 1.665 173.524857 1.604 173.52655 0.635 173.533432 0.674 180.088333 8.181 184.112259 3.078 185.120193 0.334 196.061981 27.402 228.175034 24.093 230.19072 100.0 230.204147 0.569 308.126007 12.52 328.132233 15.547 348.138184 14.912 350.15155 0.668 577.32312 8.348 END IONS BEGIN IONS TITLE=CCMSLIB00010138138 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138138 SCANS=8414 42.033951 1.245 44.049603 1.353 55.054432 0.901 57.069958 1.088 58.065151 25.396 68.024422 1.685 69.044846 1.059 70.065102 100.0 70.068825 1.917 82.065262 0.873 91.05423 1.451 94.040054 3.684 96.080704 1.668 98.096443 7.839 105.069931 2.105 113.071114 5.007 117.069984 6.342 129.069992 2.958 131.085617 6.713 138.06633 47.104 143.085693 1.831 145.101364 5.214 147.116852 1.22 169.057297 2.667 173.515152 1.129 173.518234 1.69 173.521881 2.188 173.533432 0.886 180.088333 10.75 196.062042 36.007 228.17511 16.790001 230.190857 75.776001 308.126038 16.451 328.132233 20.429001 348.138397 19.594999 350.15155 0.878 577.32312 10.97 END IONS BEGIN IONS TITLE=CCMSLIB00010138139 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138139 SCANS=8415 70.064812 15.317 173.51889 16.802 228.1754 21.326 230.19104 100.0 348.139191 16.311001 END IONS BEGIN IONS TITLE=CCMSLIB00010138140 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138140 SCANS=8416 42.033985 1.245 44.049618 1.353 55.054432 0.901 57.069958 1.088 58.065193 21.049 68.024422 1.685 69.044846 1.059 70.065147 100.0 70.068588 1.917 82.065262 0.873 91.05423 1.451 94.040054 3.684 96.080765 1.668 98.096504 7.839 105.069984 2.105 113.071114 5.007 117.069992 6.342 129.070038 2.958 131.085663 6.713 138.06636 47.104 143.085861 1.831 145.101379 5.214 147.116821 0.947 169.057098 2.667 173.522522 2.188 180.088379 10.75 196.062042 36.007 228.174881 2.374 230.190933 14.062 308.126068 15.322 328.132263 6.377 348.138092 4.463 END IONS BEGIN IONS TITLE=CCMSLIB00010138141 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138141 SCANS=8417 70.064926 3.278 173.517029 3.575 173.521149 7.696 228.174927 14.215 230.190811 100.0 328.132446 3.83 348.138885 18.504 577.32312 43.287998 END IONS BEGIN IONS TITLE=CCMSLIB00010138142 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138142 SCANS=8418 42.033913 1.177 44.049583 1.357 58.065117 25.862 70.065056 100.0 70.069214 1.212 96.08062 1.152 98.096344 4.663 105.069855 1.462 117.069962 2.018 129.069931 1.718 131.085526 3.157 138.066116 4.869 143.085449 1.376 145.101334 2.123 147.116867 1.242 169.057877 0.895 173.515152 1.15 173.533432 0.902 180.088135 3.015 196.062012 8.632 228.175156 17.098 230.190826 77.166 308.125977 16.753 328.132233 20.804001 348.138306 19.955 350.15155 0.894 END IONS BEGIN IONS TITLE=CCMSLIB00010138143 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138143 SCANS=8419 42.033985 1.245 44.049618 1.353 55.054432 0.901 57.069958 1.088 58.065208 21.049 68.024422 1.685 69.044846 1.059 70.065163 100.0 70.068588 1.917 82.065262 0.873 91.05423 1.451 94.040054 3.684 96.080765 1.668 98.096504 7.839 105.069984 2.105 113.071114 5.007 117.069992 6.342 129.070038 2.958 131.085663 6.713 138.06636 47.104 143.085861 1.831 145.101379 5.214 147.116821 0.947 169.057098 2.667 173.521866 1.652 180.088379 10.75 196.062042 36.007 228.174881 2.374 230.190903 14.062 308.126068 15.322 328.132263 6.377 348.138092 4.463 END IONS BEGIN IONS TITLE=CCMSLIB00010138144 PEPMASS=577.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Zandelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1 INCHI=InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) INCHIAUX=WPFUFWIHMYZXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138144 SCANS=8420 70.064926 3.278 173.521149 7.696 228.174927 14.215 230.190765 100.0 328.132446 3.83 348.138885 18.504 577.323181 43.287998 END IONS BEGIN IONS TITLE=CCMSLIB00010138145 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138145 SCANS=8421 42.033783 1.625 44.049366 11.675 44.051636 0.593 45.987244 0.309 46.995094 0.203 51.02298 0.359 54.03371 3.697 55.041534 14.39 55.044735 0.327 55.0541 0.439 56.049423 1.06 57.057152 0.497 60.986473 1.746 61.010628 4.745 65.038567 0.886 71.060081 0.671 77.038574 0.322 78.04644 0.325 78.996994 3.057 79.054214 0.556 83.060257 1.427 84.061424 0.427 84.067932 100.0 84.073822 2.334 84.076874 1.731 84.079681 1.309 85.075729 3.047 89.038551 0.16 91.054214 3.163 95.049149 0.996 97.007568 4.65 103.054214 0.365 104.06205 0.175 105.069832 2.097 111.043816 0.345 115.054214 0.164 117.057274 0.277 117.069893 0.245 119.049049 0.683 119.085556 0.353 122.969093 0.173 123.976959 0.372 124.099342 0.558 128.062073 0.276 129.069977 0.199 131.085464 0.256 132.044403 0.283 132.080719 0.463 133.052414 0.167 133.064697 1.715 139.000412 2.469 141.987503 1.048 146.059998 0.192 146.096497 0.658 147.067947 0.94 147.08046 3.179 149.705521 0.209 149.709579 0.199 149.712479 0.233 149.714447 0.508 149.716522 0.566 149.719666 0.2 155.070343 0.392 157.010986 7.469 157.076157 0.161 158.083969 0.413 159.0681 0.2 159.091843 0.746 173.0811 0.37 173.521851 0.176 173.523849 0.285 174.091522 1.904 176.09462 1.672 189.102188 0.708 199.123474 0.535 217.01445 0.621 217.084366 0.401 217.109787 0.703 217.133896 72.417 217.173279 0.4 217.18335 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010138146 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138146 SCANS=8422 42.033783 1.625 44.049362 11.675 44.051636 0.593 54.03371 3.697 55.041534 14.39 55.044735 0.327 55.054031 0.439 56.049423 1.06 57.057152 0.497 61.010448 1.452 71.060081 0.671 78.99688 0.751 83.060257 1.427 84.061424 0.427 84.067932 100.0 84.073822 2.334 84.076874 1.731 84.079681 1.309 85.075729 3.047 91.054123 1.098 97.007423 1.441 105.069687 0.894 111.043816 0.345 119.048843 0.428 124.099342 0.558 133.064545 1.083 139.000275 0.755 141.987366 0.353 147.068008 0.315 147.080368 1.507 155.070343 0.392 157.010834 3.941 173.081253 0.37 174.091492 1.032 176.09462 0.914 189.102188 0.708 199.123474 0.535 217.01445 0.621 217.084366 0.401 217.109787 0.703 217.133896 72.417 217.173279 0.4 217.18335 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010138147 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138147 SCANS=8423 42.033783 1.625 44.049416 7.145 54.03371 3.697 55.041534 14.39 55.044735 0.327 55.054031 0.439 56.049423 1.06 57.057152 0.497 61.010506 1.452 78.99688 0.751 83.060257 1.427 84.061424 0.427 84.068001 100.0 84.073685 1.986 84.076981 1.492 84.079681 0.986 85.07576 0.538 91.054123 1.098 97.007423 1.441 105.069771 0.894 119.048843 0.428 141.987366 0.353 147.068008 0.315 147.080444 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010138148 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138148 SCANS=8424 44.049343 12.44 44.05164 0.632 55.041515 0.965 61.010376 1.224 71.06015 0.715 84.067879 100.0 84.073891 2.487 84.076805 1.844 84.079613 1.395 85.075691 3.184 105.06955 0.595 111.043816 0.367 124.099342 0.595 133.064545 1.154 139.000275 0.805 147.080292 1.606 155.069977 0.354 157.010834 3.249 174.091629 1.1 176.094528 0.974 189.102127 0.754 199.123459 0.347 217.133911 23.594999 END IONS BEGIN IONS TITLE=CCMSLIB00010138149 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138149 SCANS=8425 44.049339 11.396 44.051628 0.593 71.059998 0.726 84.067902 68.220001 84.073883 1.799 84.076813 1.365 84.079826 0.935 85.075752 4.207 124.099335 0.701 133.064545 1.246 147.08046 1.267 155.070648 0.541 157.010834 5.442 173.081253 0.511 174.091202 0.66 176.094757 0.832 189.102264 0.791 199.123489 0.739 217.01445 0.858 217.084366 0.554 217.109787 0.971 217.133896 100.0 217.173279 0.552 217.18335 0.778 END IONS BEGIN IONS TITLE=CCMSLIB00010138150 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138150 SCANS=8426 42.033779 1.625 44.049419 7.145 54.033718 3.697 55.041538 14.39 55.044735 0.327 55.054031 0.439 56.049404 1.06 57.057152 0.497 61.010521 1.452 78.996796 0.751 83.060257 1.427 84.061424 0.427 84.068008 100.0 84.073692 1.986 84.077011 1.492 84.079681 0.986 85.07576 0.538 91.054123 1.098 97.007454 1.441 105.069771 0.894 119.048843 0.428 141.987366 0.353 147.068008 0.315 147.080444 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010138151 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138151 SCANS=8427 44.049355 12.44 44.05164 0.632 55.041515 0.965 61.010406 1.224 71.06015 0.715 84.067902 100.0 84.073898 2.487 84.076813 1.844 84.079666 1.395 85.075722 3.184 105.06955 0.595 111.043816 0.367 124.099342 0.595 133.06456 1.154 139.000275 0.805 147.080307 1.606 155.069977 0.354 157.010834 3.249 174.091629 1.1 176.094528 0.974 189.102127 0.754 199.123459 0.347 217.133957 23.594999 END IONS BEGIN IONS TITLE=CCMSLIB00010138152 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=MCE-DRUG NAME=cirazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CC2)c(OCC2=NCCN2)c1 INCHI=InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15) INCHIAUX=YAORIDZYZDUZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138152 SCANS=8428 44.049351 11.396 44.051628 0.593 71.059998 0.726 84.067917 68.220001 84.073875 1.799 84.076813 1.365 84.079826 0.935 85.07576 4.207 124.099335 0.701 133.064606 1.246 147.08046 1.267 155.070648 0.541 157.01088 5.442 173.081253 0.511 174.091202 0.66 176.094757 0.832 189.102264 0.791 199.123489 0.739 217.01445 0.858 217.084366 0.554 217.133942 100.0 217.173279 0.552 217.18335 0.778 END IONS BEGIN IONS TITLE=CCMSLIB00010138153 PEPMASS=341.197 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=MCE-DRUG NAME=pentamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138153 SCANS=8429 41.038628 1.411 43.029053 0.795 65.038589 19.556999 69.069748 12.937 77.038635 0.551 79.021011 1.42 91.041733 0.463 92.049477 2.891 93.033562 0.742 95.049141 0.903 104.049332 1.449 108.06823 1.102 111.044083 3.114 120.044365 100.0 120.046532 0.609 120.049416 0.785 120.052444 1.159 120.064644 0.789 120.068245 0.589 121.039658 1.276 130.039993 0.781 132.044327 3.586 136.062881 1.117 137.070923 45.722 146.060135 0.606 147.0914 1.967 148.099487 1.922 149.070923 5.19 149.713943 1.259 149.716812 2.738 154.946991 0.814 163.086594 0.63 173.519012 1.161 173.523682 1.323 173.527603 1.162 188.10704 2.461 205.133804 0.903 262.935822 1.744 280.948425 0.932 307.144043 1.026 324.170837 38.801998 341.197235 20.677999 END IONS BEGIN IONS TITLE=CCMSLIB00010138154 PEPMASS=341.197 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=MCE-DRUG NAME=pentamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138154 SCANS=8430 41.038582 1.058 43.029007 0.957 65.038361 0.864 69.069557 11.438 79.021011 1.71 92.049286 1.114 104.049232 1.603 120.044228 100.0 120.052444 1.395 120.064644 0.95 132.04425 4.318 136.062683 1.344 137.070755 29.711 147.091049 1.365 148.099503 2.314 149.070877 6.249 154.946991 0.98 173.519012 1.397 173.523972 1.593 173.527603 1.399 188.106857 2.963 262.935822 2.1 280.948425 1.122 307.144043 1.235 324.170868 31.160999 341.197235 24.895 END IONS BEGIN IONS TITLE=CCMSLIB00010138155 PEPMASS=341.197 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=MCE-DRUG NAME=pentamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138155 SCANS=8431 41.038582 1.058 43.029007 0.957 65.038361 0.864 69.069664 4.682 79.021011 1.71 92.049286 1.114 104.049232 1.603 120.044243 100.0 120.052444 1.395 120.064644 0.95 132.04425 4.318 136.062683 1.344 137.070801 29.711 147.091049 1.365 148.099503 2.314 149.070877 6.249 154.946991 0.98 173.519012 1.397 END IONS BEGIN IONS TITLE=CCMSLIB00010138156 PEPMASS=341.197 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=MCE-DRUG NAME=pentamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138156 SCANS=8432 69.069519 36.706001 120.043953 18.289 137.070618 38.028999 173.527603 4.488 188.106857 9.51 262.93634 3.705 307.144043 3.964 324.17099 100.0 341.197815 14.374 END IONS BEGIN IONS TITLE=CCMSLIB00010138157 PEPMASS=341.197 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=MCE-DRUG NAME=pentamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138157 SCANS=8433 173.523972 6.4 262.935547 8.434 280.948425 4.508 324.170715 82.308998 341.197144 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138158 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138158 SCANS=8434 41.03862 9.833 41.040688 0.359 41.258198 0.145 42.03384 0.661 43.054279 9.258 43.056366 0.308 44.979351 0.583 45.987167 0.588 46.994881 0.214 51.022984 1.026 52.030804 0.074 53.002163 0.382 53.038647 0.162 54.009876 0.182 55.017834 0.212 55.054176 1.043 55.934303 0.136 57.987255 0.084 58.994961 5.096 58.998615 0.181 61.010647 23.705999 61.01395 0.599 61.017807 0.241 62.018444 0.597 63.022945 0.226 64.030746 0.158 65.038589 1.555 66.046455 0.072 69.035843 0.518 69.044701 100.0 69.048698 1.63 69.051521 0.98 69.056076 0.386 69.058632 0.164 69.069801 0.617 71.085564 8.65 75.026367 0.233 77.038582 0.852 78.04641 4.43 79.021156 0.184 79.053963 0.212 81.069901 0.437 89.038582 2.252 90.04641 3.234 91.054199 7.494 93.069992 0.173 95.049141 2.984 97.010559 0.236 102.046356 0.076 103.054207 6.22 104.054802 0.131 104.062027 2.227 105.044762 0.462 105.069855 0.496 107.049194 0.428 109.010612 0.985 115.054268 1.479 116.062111 0.177 117.070061 2.769 118.041321 6.934 119.00135 0.193 119.049133 0.25 121.005524 0.087 121.010666 18.465 121.012894 0.122 121.015793 0.168 122.018486 5.342 127.054253 0.075 129.070282 0.146 131.049194 4.647 131.08551 0.231 132.057037 0.407 133.064774 0.209 135.026337 1.63 137.011581 1.258 137.016769 0.353 137.035629 0.141 137.042007 59.073002 137.044495 0.329 137.047348 0.264 137.050888 1.185 137.061508 0.46 137.06665 0.474 137.07373 0.174 144.057037 1.789 145.064896 3.15 146.996445 0.338 147.026291 0.149 149.005737 1.328 149.713943 0.147 149.71698 0.196 150.01355 2.254 150.04985 0.405 151.057846 0.346 152.06221 0.092 155.022156 0.245 155.060196 0.072 158.072525 0.181 159.080444 0.427 159.117065 0.596 163.057373 0.132 164.029236 0.283 165.006149 1.25 165.009674 0.859 165.037125 67.569 165.063339 0.362 165.069855 0.499 165.078766 0.155 173.096451 0.169 173.523117 0.175 173.526123 0.162 187.11203 10.228 188.119812 0.322 207.120697 1.749 223.944458 0.276 224.91333 0.165 224.946213 0.544 225.010666 0.809 235.115906 0.788 303.153168 27.434999 END IONS BEGIN IONS TITLE=CCMSLIB00010138159 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138159 SCANS=8435 41.03862 9.833 41.040688 0.359 41.258198 0.145 42.03384 0.661 43.054279 9.258 43.056366 0.308 44.979298 0.583 45.987167 0.588 46.994881 0.214 53.002163 0.382 54.009876 0.182 55.017834 0.212 55.054165 1.043 55.934303 0.136 58.994888 5.096 58.998615 0.181 61.010647 23.705999 61.01395 0.599 61.017807 0.241 62.018444 0.597 69.035843 0.518 69.044701 100.0 69.048698 1.63 69.051521 0.98 69.053459 0.837 69.056076 0.386 69.058632 0.164 69.069801 0.617 71.085564 8.65 75.026367 0.233 78.04657 0.139 79.021156 0.184 79.053963 0.212 81.069901 0.437 90.046425 0.194 91.054138 7.494 93.069992 0.173 95.048859 0.304 97.010544 0.236 103.054176 6.22 104.054802 0.131 104.061981 2.227 105.069847 0.496 107.049194 0.428 109.010559 0.985 115.054169 0.598 117.070114 2.769 118.041306 6.934 119.00135 0.193 119.049156 0.25 121.010834 1.031 122.018478 2.878 129.070541 0.146 131.049225 4.647 131.085556 0.231 132.057037 0.407 133.064743 0.209 135.026352 1.63 137.011551 1.258 137.016769 0.353 137.042038 59.073002 137.050812 1.185 137.061508 0.46 137.06665 0.474 137.07373 0.174 144.057022 1.535 145.064957 3.15 146.996445 0.338 147.026291 0.149 149.005768 1.328 150.01358 2.254 150.04985 0.405 151.057846 0.346 155.021851 0.195 158.072586 0.181 159.080444 0.427 159.117065 0.596 163.057373 0.132 164.029236 0.283 165.006027 1.25 165.009674 0.859 165.037125 67.569 165.063339 0.362 165.069855 0.499 165.078766 0.155 173.096451 0.169 173.523468 0.175 173.526688 0.147 187.112076 10.228 188.119812 0.322 207.120697 1.749 223.944458 0.276 224.91333 0.165 224.946213 0.544 225.010666 0.809 235.115906 0.788 303.153168 27.434999 END IONS BEGIN IONS TITLE=CCMSLIB00010138160 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138160 SCANS=8436 41.038559 16.645 41.040688 0.607 41.04158 0.323 42.033806 1.119 43.054207 15.672 43.056366 0.521 43.057381 0.316 44.979298 0.987 45.987095 0.996 46.994881 0.362 53.002113 0.647 54.009876 0.308 55.017834 0.358 55.054123 1.765 55.934303 0.23 58.994888 8.627 58.998615 0.306 61.010544 37.990002 61.014107 1.014 61.016071 0.592 61.017742 0.408 62.018272 0.587 69.044571 93.012001 69.049011 1.997 69.051262 1.659 69.053284 0.955 69.055931 0.396 69.069588 0.395 71.085358 0.946 75.026306 0.261 78.04657 0.236 79.021095 0.281 79.053963 0.359 81.069725 0.532 90.046425 0.329 91.054131 12.687 93.069992 0.294 95.048859 0.515 97.010544 0.399 103.054161 10.53 104.054802 0.221 104.061981 3.77 105.069847 0.839 107.04911 0.724 109.010559 1.668 115.054169 1.013 117.069855 4.688 118.04129 11.737 119.00135 0.328 119.049164 0.424 121.01075 1.745 122.018478 4.871 129.070541 0.248 131.049164 7.866 131.085556 0.391 132.057007 0.689 133.064651 0.353 135.026352 2.759 137.011688 2.13 137.041992 100.0 137.050812 2.005 137.06134 0.779 137.06665 0.801 137.073715 0.294 144.057022 2.598 145.064911 4.989 147.026291 0.252 149.005753 2.248 150.013519 3.816 150.04985 0.686 151.057846 0.587 155.021851 0.33 158.072586 0.307 159.080688 0.217 163.057373 0.223 164.029236 0.48 165.007004 0.42 165.037323 1.206 173.523468 0.296 187.112076 1.19 207.120697 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010138161 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138161 SCANS=8437 41.038692 6.072 42.033928 0.298 43.05434 7.318 45.987373 0.231 53.002285 0.173 55.054321 0.308 61.010689 27.254999 61.013866 0.398 61.017879 0.254 62.018501 0.686 69.035858 0.414 69.044708 100.0 69.04847 1.874 69.051498 0.941 69.05349 0.877 69.056053 0.369 69.058632 0.189 69.069839 0.71 71.085533 9.945 75.026413 0.268 79.02121 0.212 81.069962 0.503 91.054245 0.493 103.054596 0.302 107.049248 0.41 117.070137 2.285 118.041397 0.951 119.049149 0.261 121.011353 0.198 131.04924 3.742 132.057068 0.462 133.06485 0.194 137.010651 0.234 137.016769 0.406 137.042053 66.016998 137.061707 0.466 137.066666 0.545 137.073746 0.198 145.064957 3.621 146.99617 0.388 149.005829 0.249 150.01387 0.285 159.080276 0.491 159.116928 0.539 165.006165 1.437 165.037094 57.685001 165.069839 0.427 165.078781 0.178 187.11203 9.341 188.119598 0.37 207.120651 2.011 303.153076 2.003 END IONS BEGIN IONS TITLE=CCMSLIB00010138162 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138162 SCANS=8438 41.038731 2.198 41.258198 0.145 43.054375 2.79 61.010731 16.098 61.013588 0.184 62.01852 0.348 69.035828 0.518 69.044769 100.0 69.051834 0.878 69.053543 0.837 69.056175 0.386 69.069862 0.387 71.085602 8.269 81.070053 0.167 107.049255 0.268 117.07074 1.067 131.049316 2.068 137.042175 19.318001 145.065002 1.954 146.99678 0.277 150.013947 0.153 159.080597 0.27 159.117172 0.596 165.005493 0.75 165.009674 0.859 165.037155 67.569 165.063339 0.362 165.069855 0.499 165.078735 0.151 173.096451 0.169 173.526688 0.147 187.112106 10.228 188.120041 0.32 207.120773 1.156 223.944458 0.276 224.91333 0.165 224.946213 0.544 225.010666 0.809 235.115906 0.788 303.153168 27.434999 END IONS BEGIN IONS TITLE=CCMSLIB00010138163 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138163 SCANS=8439 41.038677 0.357 57.013504 0.232 63.022953 0.732 65.03862 0.904 67.024811 0.228 67.029121 1.254 69.033417 3.045 70.021309 0.204 78.033875 0.482 79.041672 0.767 80.049515 1.691 83.029182 1.007 87.022972 0.172 88.01815 0.188 90.033852 0.839 92.049515 3.044 96.024452 0.459 96.044441 0.612 97.032288 1.118 98.040176 0.182 104.0495 0.253 105.044785 4.034 107.060333 0.141 108.044289 0.133 110.040123 1.769 110.060112 2.172 113.038574 0.461 114.034416 0.148 117.044792 2.143 118.052612 0.433 119.060448 5.757 120.044472 0.209 121.039673 0.272 123.03537 2.796 128.05069 0.609 129.044815 1.342 135.035416 2.434 135.055374 10.843 136.043213 0.495 137.051041 18.601 137.053711 0.175 138.033859 0.447 140.049545 1.396 142.040085 0.518 143.060471 0.173 144.05574 0.394 146.071335 0.196 147.035446 0.371 147.055405 0.383 149.702682 0.254 149.71051 0.18 149.712997 0.575 149.715912 0.706 149.718552 0.587 149.720078 0.233 149.723068 0.168 149.728119 0.252 153.045883 0.683 154.052612 0.149 158.060104 0.173 160.050751 0.409 160.055954 0.157 162.046356 2.897 164.061981 0.149 165.044998 0.43 166.052765 0.625 167.060562 5.083 168.04454 0.172 168.068497 0.239 169.051086 0.87 170.040314 0.255 170.060226 0.169 170.071518 0.155 172.055862 0.21 173.05127 0.209 173.521347 0.376 173.524139 0.403 173.52684 0.346 173.532074 0.274 174.046463 0.278 177.044998 0.791 179.060593 1.328 180.05629 0.277 180.068466 0.142 181.06366 0.415 183.055542 0.17 185.051239 0.358 185.071152 1.169 186.059006 0.715 187.042175 0.151 187.066818 3.175 188.02562 0.131 188.050751 0.259 189.057327 0.884 192.055832 0.627 192.068161 0.143 193.063675 1.352 194.071487 10.073 195.055496 1.21 195.066711 0.217 197.051193 2.786 197.071045 0.225 198.04686 0.14 198.05899 1.974 199.066833 1.139 200.062134 0.235 201.057571 0.13 201.069901 0.372 204.055923 4.264 205.063843 0.296 206.071487 0.15 208.074707 0.25 210.06665 0.177 212.062149 0.701 213.070084 0.921 214.077866 2.596 215.061874 0.235 219.066925 0.985 220.074753 1.024 221.069855 0.22 221.076187 0.15 221.08252 25.306 222.04657 0.435 222.066544 1.039 223.054428 0.473 224.062225 5.539 225.069931 0.368 226.065399 0.153 227.072906 0.175 228.080948 0.313 229.050964 0.128 231.066895 1.87 238.065292 0.178 239.073151 2.926 240.080933 8.804 241.060928 0.29 241.065002 0.446 241.088715 22.436001 242.072662 0.241 245.082779 0.141 246.077744 0.846 247.061874 0.453 247.085541 0.714 248.070709 0.186 248.078262 0.234 248.093338 37.000999 248.101257 0.137 249.057343 0.217 249.077393 1.492 250.065247 0.171 251.07309 0.446 253.07608 0.173 266.059998 0.274 266.084381 0.546 267.068054 0.214 267.092041 0.582 268.032745 0.335 268.077942 0.162 268.082581 0.621 268.086029 0.463 268.099609 100.0 268.112885 0.392 268.116638 0.612 268.121552 0.251 268.124542 0.917 268.167175 0.426 269.083679 23.809 269.101013 0.17 274.072815 0.912 278.081818 0.444 292.097473 0.836 294.07901 4.939 294.115234 0.229 306.077026 0.293 308.131348 1.455 320.092163 0.931 321.099976 0.307 336.125702 58.796001 336.220032 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010138164 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138164 SCANS=8440 41.038677 0.607 69.033417 5.18 80.049461 0.786 105.044876 1.006 110.060181 0.611 119.060509 2.275 135.055374 2.696 137.051071 11.521 162.046448 1.698 167.060852 0.696 173.520798 0.64 173.523209 0.607 173.52774 0.589 173.532074 0.466 187.066696 1.001 189.057404 0.574 194.071747 2.57 198.059372 0.576 199.066833 1.316 204.055801 0.606 213.070831 0.608 214.077805 1.986 220.074707 1.239 221.082611 15.503 224.06221 3.773 225.069733 0.626 231.067108 1.122 239.073196 3.711 240.080994 5.573 241.060928 0.494 241.08873 13.416 246.077637 0.627 247.085358 0.486 248.093353 14.764 249.076843 0.48 251.073364 0.759 266.084747 0.929 267.092255 0.764 268.032745 0.569 268.09964 89.301003 268.124542 1.56 268.167175 0.724 269.083801 21.202999 274.073029 0.889 278.081818 0.755 292.097534 1.423 294.079163 5.207 306.077026 0.499 308.131348 2.474 320.092163 1.584 321.099976 0.522 336.125702 100.0 336.220032 0.591 END IONS BEGIN IONS TITLE=CCMSLIB00010138165 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138165 SCANS=8441 41.038677 1.046 69.033508 8.927 80.049461 1.355 105.044876 1.734 110.060181 1.054 119.060509 3.921 135.055374 4.646 137.051102 19.857 162.046448 2.927 167.060852 1.199 173.532074 0.803 187.066696 1.725 189.057404 0.989 194.071747 4.429 198.059372 0.993 199.066833 2.268 204.055801 1.044 213.070831 1.049 214.077805 3.423 220.074707 2.135 221.082642 26.721001 224.062271 6.504 225.069733 1.08 231.067108 1.934 239.07312 6.397 240.081039 9.606 241.060928 0.851 241.08873 23.124001 246.077637 1.081 247.085358 0.838 248.093353 25.448 251.073364 1.308 266.084747 1.601 267.092377 1.06 268.09964 100.0 269.083862 8.399 274.073029 1.532 278.081818 1.302 292.097137 1.973 292.100159 0.954 294.079193 6.051 308.131042 1.236 320.091339 1.816 336.127869 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010138166 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138166 SCANS=8442 173.520798 0.64 268.099426 1.768 269.083679 0.967 336.125641 100.0 336.220032 0.591 END IONS BEGIN IONS TITLE=CCMSLIB00010138167 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138167 SCANS=8443 69.033279 3.844 137.050903 3.415 173.523209 0.679 173.52774 0.66 221.08252 3.788 224.06189 0.784 239.073746 0.649 240.080841 1.796 241.088715 10.443 248.093399 4.297 249.076843 0.538 267.092163 0.856 268.032745 0.637 268.09964 100.0 268.124542 1.747 268.167175 0.811 269.083801 23.743999 292.09787 1.593 294.079132 5.83 306.077026 0.559 308.131439 2.771 320.092712 1.773 321.099976 0.584 336.125946 20.676001 END IONS BEGIN IONS TITLE=CCMSLIB00010138168 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138168 SCANS=8444 41.038647 1.367 69.03344 10.54 80.049393 1.77 105.044762 1.739 119.060486 3.897 135.055252 4.297 137.05098 20.502001 162.046463 2.698 187.066345 2.003 189.057022 1.163 194.071487 3.102 199.066589 1.924 204.055466 1.076 214.077744 3.459 220.074326 1.95 221.082443 25.054001 224.062057 6.838 225.069077 1.309 231.06691 2.104 239.072662 6.488 240.080826 8.698 241.088547 24.059 246.077652 1.413 247.085373 1.087 248.093124 25.405001 251.073273 1.446 266.085327 1.235 268.099426 100.0 269.083588 8.056 274.072296 1.591 278.081818 1.701 292.097137 2.578 294.079224 4.836 308.131531 1.616 320.091339 2.374 336.128357 1.02 END IONS BEGIN IONS TITLE=CCMSLIB00010138169 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138169 SCANS=8445 268.099457 1.784 269.083527 1.072 336.125488 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138170 PEPMASS=336.126 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=MCE-DRUG NAME=925676-48-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138170 SCANS=8446 69.033302 3.427 137.05101 3.166 173.523209 0.83 221.082779 4.078 224.062103 0.73 240.081039 1.801 241.088959 9.477 248.093643 4.243 249.077194 0.652 267.09314 0.774 268.032745 0.778 268.100006 100.0 269.084198 23.625999 292.098053 1.945 294.079712 5.409 306.077026 0.682 308.131531 2.316 320.092712 2.165 321.099976 0.713 336.126556 22.042999 END IONS BEGIN IONS TITLE=CCMSLIB00010138171 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138171 SCANS=8447 44.519604 0.217 50.015198 0.325 51.023033 0.554 52.03088 0.207 53.038727 0.135 55.017941 0.17 63.022972 0.397 65.038506 0.851 66.022591 0.195 66.046455 1.305 74.015129 0.956 75.022964 0.552 76.0308 5.282 77.038612 1.489 78.033859 0.225 78.04644 0.983 79.04171 1.074 79.054008 0.395 80.049522 0.541 87.022957 0.818 89.038635 2.228 90.046463 0.322 91.041771 0.153 91.054321 0.322 94.041435 0.443 95.049171 1.054 96.044441 0.512 98.015144 1.827 99.02298 0.763 100.030731 0.545 102.033775 0.132 102.046448 1.827 103.041695 13.723 104.0495 7.65 105.033577 0.314 105.044746 0.408 105.057358 1.909 110.015152 0.424 111.02298 0.646 115.054314 0.845 116.04953 1.817 117.057343 0.931 119.036713 0.124 120.044533 0.17 122.015175 0.647 122.036316 0.275 123.02298 0.571 124.030785 0.466 125.038597 0.673 126.046455 2.764 127.054367 0.19 128.049667 0.228 128.062119 2.55 129.04483 0.591 129.057373 0.345 130.065247 0.174 131.036621 0.166 131.060593 0.195 132.044464 1.621 133.05217 0.806 134.015167 0.166 134.036346 0.132 135.022934 0.238 135.03154 0.288 135.044144 3.49 137.038712 0.173 138.046417 0.236 139.054352 1.327 140.049576 0.22 141.044647 0.124 141.069962 0.401 145.064941 0.266 147.055374 0.172 148.030823 0.213 148.039276 0.733 149.038681 0.853 149.70607 0.206 149.713776 0.32 149.715927 0.793 149.718613 0.132 149.722137 0.284 149.728775 0.206 150.042786 0.124 150.046509 10.497 150.050049 0.132 151.054337 5.258 152.049744 0.281 152.052856 0.135 152.054993 0.368 152.062134 52.084 152.069412 0.313 153.057449 0.232 153.069946 0.762 154.065247 0.292 154.949173 0.415 155.060455 0.162 155.954895 0.722 156.080841 0.25 157.076187 0.129 159.055511 0.164 160.039429 0.511 161.038742 0.75 161.047379 0.604 162.046616 0.396 162.055176 0.695 163.05011 0.394 163.054382 2.377 164.049698 0.473 164.062271 0.317 165.070068 5.827 166.065414 0.239 167.049484 0.169 167.073196 0.355 168.06839 0.473 168.96489 0.682 169.064987 8.418 170.060242 0.34 172.959869 0.931 173.038818 0.164 173.521088 0.306 173.523926 0.389 173.526505 0.422 174.046661 2.294 175.04184 0.15 175.054474 1.879 176.050079 0.22 176.062271 27.761 176.07132 0.189 177.057571 2.03 177.061234 0.194 177.066544 0.173 177.070129 36.825001 178.065475 5.439 178.069061 0.5 178.077911 100.0 178.085114 0.361 178.087112 0.612 178.089798 0.277 179.060608 1.825 179.073151 2.225 179.085724 2.341 180.080994 3.453 180.965012 0.305 181.064941 0.416 181.076218 0.822 181.088791 0.218 181.96022 3.17 181.977554 0.21 182.084137 0.318 182.955475 0.783 185.038803 0.806 186.046631 0.734 187.054489 1.783 188.049667 1.074 188.062241 1.134 189.057724 0.124 189.070084 2.321 190.065292 1.216 190.077896 0.868 191.073181 1.946 191.085754 0.211 192.068405 0.51 192.080948 1.546 193.064926 0.15 193.076218 0.589 194.083954 0.515 195.080536 0.181 195.974808 0.244 205.065079 1.433 205.076309 5.193 205.960541 0.254 206.060303 0.157 206.072861 1.05 206.084152 5.261 207.08075 0.947 207.091949 7.587 208.076004 0.252 208.099777 1.978 216.068542 0.184 217.076614 0.213 218.084244 1.043 219.092102 0.6 221.071213 0.147 233.07135 1.118 234.079117 14.244 235.075668 2.067 235.08667 2.754 236.094681 0.537 237.079437 0.266 255.988663 0.959 256.996399 6.688 257.991882 0.702 263.081787 31.361 263.097809 0.171 264.055908 0.285 264.068329 0.298 264.072876 0.676 264.07608 0.394 264.0896 91.382004 264.102722 0.463 264.106079 0.606 264.120056 0.116 284.9729 0.526 284.983917 0.233 284.98761 0.186 284.9953 0.216 285.002747 47.568001 285.017487 0.147 285.021027 0.24 285.986633 0.135 312.997589 16.238001 343.007904 50.074001 END IONS BEGIN IONS TITLE=CCMSLIB00010138172 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138172 SCANS=8448 65.038445 1.462 77.03849 0.539 79.054008 0.679 95.049118 1.287 102.046501 0.583 103.041565 2.512 104.049431 7.407 105.044678 0.701 105.057388 1.4 117.05732 1.6 122.036316 0.472 132.044434 2.786 133.052002 0.532 135.044144 5.996 148.039261 1.259 152.062195 12.031 155.95488 1.24 161.047699 0.455 162.055176 1.194 163.05011 0.677 165.070297 0.8 168.96489 1.171 172.959808 0.66 173.520386 0.526 173.527451 0.724 176.062592 2.546 177.070251 8.583 178.078033 100.0 179.073135 2.771 180.080978 0.576 180.965012 0.524 181.960251 5.445 181.977554 0.36 182.955414 0.572 194.083847 0.457 195.974808 0.419 205.076324 5.813 205.961029 0.437 206.084198 9.038 207.091812 2.693 208.100006 1.64 233.071991 0.861 234.079254 6.348 235.085236 1.585 236.09465 0.922 237.079437 0.457 255.989197 0.547 256.996552 11.055 257.992279 1.205 263.082092 17.902 264.055908 0.49 264.089844 60.971001 284.9729 0.903 285.00293 81.724998 312.997711 21.26 343.007904 86.030998 END IONS BEGIN IONS TITLE=CCMSLIB00010138173 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138173 SCANS=8449 65.038445 1.462 77.03849 0.539 79.054008 0.679 95.049118 1.287 102.046501 0.583 103.041565 2.512 104.049438 7.407 105.044678 0.701 105.057304 1.4 117.05735 1.6 132.044434 2.786 133.052002 0.532 135.044159 5.996 148.039322 1.259 152.06218 12.031 155.95491 0.987 161.047699 0.455 162.055252 0.507 165.070297 0.8 168.964981 1.171 172.959808 0.66 173.527451 0.724 176.062592 2.546 177.070221 8.583 178.078049 100.0 179.073242 2.771 180.080978 0.576 181.960297 5.445 182.955414 0.572 194.083847 0.457 205.076355 5.813 205.961029 0.437 206.08429 9.038 207.09198 2.693 208.100052 1.64 233.071991 0.861 234.079453 4.558 235.085007 1.585 236.095673 0.449 237.079437 0.457 255.989197 0.547 256.996643 11.055 257.992279 1.205 263.082153 17.902 264.090149 23.837999 284.972748 0.903 285.003174 56.368999 312.998138 4.335 343.008759 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010138174 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138174 SCANS=8450 173.520386 0.612 264.089478 5.757 285.002625 2.242 312.997711 2.252 343.007874 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138175 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138175 SCANS=8451 104.0494 2.122 105.057693 0.471 117.057266 1.018 122.036316 0.578 132.044449 2.967 135.044128 5.08 148.039108 0.677 152.062683 0.61 155.954849 1.517 162.05513 1.461 163.05011 0.828 168.964661 0.573 177.070618 0.483 178.077972 19.478001 179.07254 0.633 180.965012 0.641 181.960159 3.594 181.977554 0.441 195.974808 0.513 205.076157 1.229 206.08403 6.202 207.091003 0.662 208.099915 0.866 234.079102 7.768 235.085785 0.809 236.094147 1.128 256.996277 4.115 263.081909 7.63 264.055908 0.6 264.089752 74.605003 284.973206 0.594 285.002747 100.0 312.99765 26.013 343.007965 15.377 END IONS BEGIN IONS TITLE=CCMSLIB00010138176 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138176 SCANS=8452 65.038445 1.462 77.03849 0.539 79.054008 0.679 95.049019 1.287 102.046501 0.583 103.041534 2.512 104.049393 7.407 105.044678 0.701 105.057304 1.4 117.057259 1.6 132.044418 2.786 133.052002 0.532 135.044144 5.996 148.039459 1.259 152.06218 12.031 155.95491 0.987 161.047699 0.455 162.055252 0.507 165.070297 0.8 168.964981 1.171 172.959808 0.66 173.527451 0.724 176.062653 2.546 177.070251 8.583 178.078064 100.0 179.073196 2.771 180.080978 0.576 181.960342 5.445 182.955414 0.572 194.083847 0.457 205.076401 5.813 205.961029 0.437 206.084381 9.038 207.091995 2.693 208.100006 1.64 233.071991 0.861 234.079575 4.558 235.08522 1.585 236.095673 0.449 237.079437 0.457 255.989197 0.547 256.996826 11.055 257.992279 1.205 263.082336 17.902 264.090302 23.837999 284.972748 0.903 285.003326 56.368999 312.998291 4.335 343.008759 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010138177 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138177 SCANS=8453 173.519562 0.57 264.089539 5.757 285.002747 2.242 312.997803 2.252 343.007874 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138178 PEPMASS=343.008 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=MCE-DRUG NAME=Anle138b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1 INCHI=InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) INCHIAUX=RCQIIBJSUWYYFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138178 SCANS=8454 104.049454 2.122 105.057693 0.471 117.057266 1.018 122.036316 0.578 132.044449 2.967 135.044128 5.08 148.039108 0.677 152.062683 0.61 155.954849 1.517 162.05513 1.461 163.05011 0.828 168.964661 0.573 177.070618 0.483 178.077957 19.478001 179.07254 0.633 180.965012 0.641 181.960083 3.594 181.977554 0.441 195.974808 0.513 205.076157 1.229 206.08403 6.202 207.091003 0.662 208.099915 0.866 234.079071 7.768 235.085785 0.809 236.094147 1.128 256.996155 4.115 263.081726 7.63 264.08963 74.605003 285.002594 100.0 312.997406 26.013 343.00769 15.377 END IONS BEGIN IONS TITLE=CCMSLIB00010138179 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138179 SCANS=8455 40.683998 0.329 40.686172 0.404 41.038467 1.92 42.03373 1.199 43.041527 0.674 55.029182 0.146 58.06115 0.679 58.064911 100.0 58.068424 2.836 58.071758 1.034 58.073887 0.404 65.03862 0.926 66.021255 0.249 66.046394 0.33 67.029083 0.56 77.013466 0.418 78.021294 0.162 78.046425 0.268 79.029167 0.179 79.054268 0.418 80.049492 0.188 81.033531 0.2 89.038605 0.168 90.04641 0.3 91.054207 1.37 92.049553 0.376 93.032234 0.633 93.057327 1.463 94.039948 1.059 95.012756 0.342 95.04921 0.607 104.049522 0.458 105.032173 0.625 105.044838 0.149 106.040054 0.586 106.065147 0.358 107.036636 0.349 107.049164 0.586 110.036301 0.23 110.060211 0.161 111.04409 0.508 116.049507 0.375 117.057343 0.471 118.041351 1.457 118.052559 0.628 118.065178 0.149 119.035202 0.36 119.049187 0.208 119.06044 0.521 120.019379 0.168 120.044403 0.431 121.051979 2.703 122.034927 1.871 125.059647 1.179 129.044815 0.259 130.028824 0.166 131.035294 0.435 131.06044 0.176 132.043167 1.173 133.028397 0.288 133.050964 0.754 134.03627 1.65 134.060074 0.535 135.044174 0.197 135.055511 0.149 136.039398 0.629 137.070984 0.32 144.043274 0.593 144.055725 0.245 145.039688 0.422 145.052094 0.214 146.036316 0.594 146.046326 0.887 146.060074 0.992 147.031586 0.469 147.044067 19.870001 147.055313 1.315 148.039368 0.799 148.051895 0.376 149.047119 5.808 149.705826 0.211 149.709534 0.143 149.712296 0.521 149.715378 0.946 149.718353 0.712 149.721329 0.238 149.729614 0.32 150.054947 0.139 156.044434 0.185 156.055649 0.392 157.050903 0.368 158.046585 0.286 159.054001 3.466 159.079208 0.19 160.061829 1.802 161.047241 0.706 161.059753 0.339 161.07106 0.447 162.054993 3.954 164.070541 0.146 165.065948 0.23 170.047592 0.337 170.058853 0.214 170.071365 0.167 171.055466 0.303 172.039459 0.586 172.050568 0.166 173.03476 2.983 173.047012 0.138 173.058609 0.316 173.515961 0.26 173.519135 0.345 173.521667 0.246 173.524338 0.478 173.526642 0.195 173.531921 0.274 174.042542 2.62 174.066284 0.134 175.050461 0.612 176.056961 0.464 185.057495 0.635 186.066437 0.587 187.050171 0.608 187.062943 0.356 188.05809 0.699 188.082138 0.178 189.065964 2.04 191.069016 0.328 194.058929 0.143 194.07135 0.149 195.06662 0.271 198.065506 0.176 199.072769 0.133 200.081696 0.175 201.053375 1.144 202.061417 0.621 210.078049 0.169 215.069183 0.835 216.064529 1.051 216.077042 1.395 220.06218 0.303 220.074799 0.143 221.069931 0.218 222.077744 0.25 223.073105 0.156 227.067856 0.209 232.062424 0.125 237.08873 1.068 238.061523 0.187 248.05629 0.133 249.077438 0.6 249.085754 0.724 249.088577 0.989 250.072342 0.15 263.05661 0.191 264.088165 0.414 265.072296 0.487 265.083435 0.275 266.091309 0.826 267.075439 0.194 267.099182 0.917 276.076019 0.199 277.059784 2.134 277.083832 1.658 278.067719 0.312 278.091675 0.23 292.083435 1.567 293.078613 0.513 293.102539 0.291 294.086456 16.659 308.126038 1.075 309.089264 0.21 309.093262 0.27 309.109802 52.57 318.109863 0.172 319.094757 0.141 320.125885 0.891 321.109894 1.221 348.15683 0.199 349.140961 3.052 366.167694 18.947001 END IONS BEGIN IONS TITLE=CCMSLIB00010138180 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138180 SCANS=8456 40.683998 0.329 40.686172 0.404 41.038467 1.92 42.03373 1.199 43.041527 0.674 58.06115 0.679 58.064911 100.0 58.068424 2.836 58.071758 1.034 58.073887 0.404 91.053886 0.342 94.039642 0.358 121.051239 1.021 122.034912 0.313 125.05938 0.511 133.050797 0.618 134.036133 0.451 136.039291 0.305 146.046036 0.392 147.043777 6.006 147.055542 0.391 148.039658 0.301 149.046844 3.63 149.716843 0.445 149.729675 0.32 157.050919 0.368 159.053757 1.92 160.061768 1.802 161.071228 0.301 162.05481 2.977 171.055435 0.303 173.034668 0.305 173.515961 0.26 173.519135 0.345 173.523895 0.478 173.531921 0.274 174.04213 1.141 185.057007 0.527 186.066559 0.303 187.0495 0.42 188.057831 0.624 189.065796 1.104 201.052979 0.77 216.076935 0.996 237.088928 0.309 249.085754 0.724 266.091125 0.826 267.09903 0.59 277.059479 1.596 277.084991 0.679 292.083618 0.719 293.078735 0.482 294.086456 8.651 308.127228 0.48 309.110016 38.401001 320.125946 0.627 321.109802 0.758 349.141266 3.022 366.167694 18.947001 END IONS BEGIN IONS TITLE=CCMSLIB00010138181 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138181 SCANS=8457 58.064812 52.765999 173.515961 3.747 173.531921 3.953 309.109619 18.347 366.167175 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138182 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138182 SCANS=8458 41.03846 3.197 42.033695 1.997 43.041527 1.123 58.061153 0.829 58.06488 100.0 58.068455 3.282 58.071751 1.057 91.053886 0.57 94.039642 0.596 121.051239 1.701 122.034912 0.521 125.05938 0.852 133.050797 1.03 134.036133 0.751 136.039291 0.508 146.046036 0.653 147.043777 10.004 147.055542 0.651 148.039658 0.502 149.046844 6.047 157.050919 0.613 159.053757 3.198 160.061768 3.002 161.071228 0.501 162.05481 4.959 171.055435 0.504 173.034668 0.507 173.518616 0.574 173.524048 0.796 174.04213 1.901 185.057007 0.877 186.066559 0.505 187.0495 0.7 188.057831 1.039 189.065796 1.839 201.052979 1.282 216.076935 1.659 237.088928 0.515 249.085754 1.205 266.091125 1.376 267.09903 0.983 277.059479 2.659 277.084991 1.131 292.083618 1.197 293.078735 0.803 294.086517 14.409 309.110107 6.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138183 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138183 SCANS=8459 41.038513 0.455 42.033875 0.294 58.06115 0.679 58.064934 100.0 58.068401 2.836 58.07011 2.461 58.071762 1.034 58.073887 0.404 173.519684 0.334 294.085205 0.372 308.127228 0.48 309.109955 38.401001 320.125946 0.627 321.109802 0.758 349.141144 3.022 366.167542 6.853 END IONS BEGIN IONS TITLE=CCMSLIB00010138184 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138184 SCANS=8460 40.683998 0.84 40.686172 1.032 58.064915 100.0 58.068428 3.028 58.071758 1.107 149.716843 1.135 149.729675 0.816 173.523743 1.201 309.110229 31.599001 349.141632 2.317 366.167908 48.347 END IONS BEGIN IONS TITLE=CCMSLIB00010138185 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138185 SCANS=8461 41.038441 3.197 42.033695 1.997 43.041527 1.123 58.061153 0.829 58.064865 100.0 58.068455 3.282 58.070045 2.696 58.071751 1.057 91.053886 0.57 94.039642 0.596 121.051239 1.701 122.034912 0.521 125.05938 0.852 133.050797 1.03 134.036133 0.751 136.039291 0.508 146.046036 0.653 147.043747 10.004 147.055542 0.651 148.039658 0.502 149.046768 6.047 157.050919 0.613 159.053711 3.198 160.06163 3.002 161.071228 0.501 162.054733 4.959 171.055435 0.504 173.034668 0.507 173.524048 0.796 174.04213 1.901 185.057007 0.877 186.066559 0.505 187.0495 0.7 188.057831 1.039 189.065796 1.839 201.052979 1.282 216.076935 1.659 237.088928 0.515 249.085754 1.205 266.091125 1.376 267.09903 0.983 277.059418 2.659 277.084991 1.131 292.083618 1.197 293.078735 0.803 294.086426 14.409 309.110046 6.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138186 PEPMASS=366.167 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=MCE-DRUG NAME=Prexasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138186 SCANS=8462 40.683998 0.84 40.686172 1.032 58.064934 100.0 58.068428 3.028 58.070076 2.622 58.071758 1.107 309.110382 31.599001 349.14151 2.317 366.16806 48.347 END IONS BEGIN IONS TITLE=CCMSLIB00010138187 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138187 SCANS=8463 53.038364 1.435 53.902905 1.063 55.017658 3.261 55.054104 26.591999 55.903942 0.816 56.049255 2.121 70.064842 2.923 74.059715 2.293 82.064796 4.637 83.048851 100.0 83.051231 0.779 83.05471 2.936 83.057579 2.45 100.075333 9.117 149.690186 0.458 149.693909 0.402 149.697479 0.499 149.700638 0.632 149.705078 0.955 149.709244 1.536 149.712051 0.841 149.7155 3.665 149.718079 2.752 149.720856 1.39 149.722748 0.889 149.725098 1.435 149.72934 0.88 149.732864 0.669 173.519272 1.341 173.521866 1.567 173.523972 1.714 173.52684 0.624 173.531052 1.092 206.071457 1.01 241.040253 1.245 255.056274 0.389 258.102478 0.673 268.063782 0.725 269.035217 0.521 274.97757 0.613 276.009491 0.55 276.992767 0.405 292.004364 8.472 292.988281 0.422 293.071869 0.491 300.053772 1.631 304.004272 11.031 306.020111 0.983 312.053741 1.342 318.019775 1.683 319.027557 0.592 319.999451 0.545 330.019531 0.417 331.99939 0.412 333.019806 1.549 335.022766 10.715 344.035553 2.604 347.022552 4.599 349.037292 1.127 350.046021 14.876 351.030701 2.553 356.03537 4.793 361.037781 1.206 362.045776 14.118 364.084473 0.419 372.029419 0.383 374.046173 5.537 376.061676 2.993 387.054535 3.011 399.054169 1.775 402.077393 3.589 404.057739 1.023 414.07785 1.323 417.065094 2.707 427.072266 0.823 432.08783 7.595 485.114136 47.290001 503.12442 29.628 END IONS BEGIN IONS TITLE=CCMSLIB00010138188 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138188 SCANS=8464 53.038273 1.435 53.902905 1.063 55.017658 3.261 55.054008 26.591999 55.903942 0.816 56.049255 2.121 70.064842 2.923 74.059715 2.293 82.064796 4.637 83.048782 100.0 83.05471 2.936 83.057579 2.45 100.075333 9.117 149.717987 2.752 173.519272 1.341 173.522125 1.567 173.524002 1.691 173.531052 1.092 292.004425 6.059 300.053955 1.631 304.004669 2.481 333.019806 1.549 335.022858 10.715 344.035645 2.604 347.022675 4.599 349.037018 1.127 350.046173 14.876 351.030701 2.553 356.035797 3.378 361.038239 1.206 362.045929 10.243 374.046387 5.537 376.061707 2.993 387.054718 3.011 399.054626 1.775 402.077576 3.589 404.058777 1.023 414.078735 1.323 417.065857 2.707 427.072266 0.823 432.088104 5.308 485.114136 47.290001 503.12442 29.628 END IONS BEGIN IONS TITLE=CCMSLIB00010138189 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138189 SCANS=8465 53.038273 1.435 55.017658 3.261 55.054008 26.591999 56.049255 2.121 70.064842 2.923 74.059715 2.293 82.064796 4.637 83.048782 100.0 83.05471 2.936 83.057579 2.45 100.075333 9.117 173.519623 1.341 173.531052 1.092 292.004425 6.059 300.053955 1.631 304.004669 2.481 333.019806 1.549 335.022858 10.715 344.035645 2.604 347.022675 4.599 349.037018 1.127 350.046204 14.876 351.030701 2.553 356.035797 3.378 361.038239 1.206 362.046143 10.243 374.046387 5.537 376.061707 2.993 387.054718 3.011 399.054626 1.775 402.077576 3.589 404.058777 1.023 414.078735 1.323 417.065857 2.707 427.072266 0.823 432.088531 3.201 END IONS BEGIN IONS TITLE=CCMSLIB00010138190 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138190 SCANS=8466 53.902905 2.247 83.048729 14.88 173.522125 3.314 173.524536 3.576 350.046021 3.799 362.044891 4.458 432.08783 11.225 485.114197 100.0 503.124512 17.997999 END IONS BEGIN IONS TITLE=CCMSLIB00010138191 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138191 SCANS=8467 55.903942 2.753 149.717987 9.29 173.51889 4.259 173.523438 5.349 485.114014 67.879997 503.12439 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138192 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138192 SCANS=8468 55.017757 3.839 55.0541 28.964001 56.049332 2.135 70.064941 3.63 74.059898 2.125 82.064941 5.806 83.04892 100.0 83.054596 2.015 83.057587 1.434 100.075493 9.23 173.531052 1.801 292.004974 7.537 304.00528 2.278 333.020905 1.996 335.023407 12.029 344.036957 1.801 347.023102 5.215 349.036011 1.424 350.046906 16.208 351.031799 2.01 356.036346 3.492 362.046783 11.316 374.046844 4.632 376.062531 3.37 387.054962 3.32 399.056305 1.467 402.078918 3.415 417.067444 2.91 432.089661 3.905 END IONS BEGIN IONS TITLE=CCMSLIB00010138193 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138193 SCANS=8469 53.902756 2.177 83.048698 12.174 173.524536 4.752 350.046448 5.048 362.044556 3.813 432.08786 14.226 485.114136 100.0 503.124268 21.812 END IONS BEGIN IONS TITLE=CCMSLIB00010138194 PEPMASS=503.125 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=MCE-DRUG NAME=BLU-554 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 INCHIAUX=MGZKYOAQVGSSGC-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138194 SCANS=8470 55.903942 2.753 173.51889 4.259 485.113861 67.879997 503.124359 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138195 PEPMASS=369.133 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=MCE-DRUG NAME=Icaritin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138195 SCANS=8471 41.013718 1.054 41.0159 0.724 42.03392 11.454 43.017838 5.629 43.041786 0.304 44.049557 1.472 51.022991 2.184 53.002285 0.795 53.038525 5.237 54.046421 0.487 55.017902 23.337999 56.049519 1.541 58.065117 5.268 63.022942 1.761 64.030754 2.055 65.038612 1.849 66.046379 0.45 68.0495 0.295 68.997108 1.968 69.033493 0.558 69.044731 0.623 70.065056 28.393999 71.049141 0.591 72.080559 1.727 74.015144 0.716 75.022949 12.632 76.030846 0.278 77.038597 4.519 78.046463 0.664 79.017891 3.071 79.02108 6.259 79.054283 1.496 81.033562 0.587 83.060379 2.787 84.983955 1.243 88.030785 0.306 89.038605 0.522 91.054291 2.454 92.025673 5.547 93.033539 1.81 94.041306 1.165 95.012794 0.288 95.049164 5.364 97.028297 0.868 97.075882 1.696 98.083786 11.024 99.007744 0.753 99.091606 1.281 101.0998 0.54 101.107254 12.797 102.046425 0.769 103.054306 0.448 105.0336 0.825 105.044769 1.043 106.041397 1.319 107.012741 9.235 107.049194 2.517 108.05706 1.229 109.06472 0.328 110.999657 2.131 111.044083 0.373 111.091492 1.979 113.038582 0.576 113.107185 29.940001 113.115921 0.599 114.046402 0.518 115.054276 2.119 116.062103 1.213 117.069893 0.376 119.049255 3.397 121.028404 2.142 121.064819 1.857 123.007744 1.097 125.015076 1.78 125.059761 5.463 127.05423 0.319 128.062164 2.293 129.010239 7.448 129.069992 1.618 132.057083 0.721 133.028549 0.329 133.064835 1.425 134.036209 0.985 135.044083 55.730999 135.048874 0.276 135.055328 2.874 136.01561 0.573 137.023453 1.795 138.994492 18.254 139.005829 6.577 139.03096 0.663 139.039108 1.273 139.054276 1.957 140.062149 1.265 141.070038 0.928 142.041473 0.952 144.057053 5.846 145.064896 2.045 147.044174 1.53 147.080612 2.003 149.014832 1.757 149.023834 1.667 149.05954 0.663 149.713409 0.295 149.71582 1.817 149.718002 0.753 151.030273 0.703 152.062164 0.981 153.069992 0.426 155.025787 1.318 155.03389 0.708 155.049057 0.348 155.060303 0.625 156.057022 0.495 157.064926 1.766 158.072754 0.765 159.04422 1.454 159.080566 5.078 161.059814 3.293 163.030807 1.557 165.018326 2.966 168.057236 4.159 169.065002 2.453 170.963486 0.773 171.020584 5.877 171.080688 1.5 172.052017 0.901 173.059738 2.13 173.520569 0.713 173.522339 0.851 173.524536 0.878 173.529663 0.595 174.067535 1.504 175.075592 1.156 177.018341 1.246 181.01326 0.493 181.041168 1.379 183.029068 2.637 183.080643 1.797 184.052048 0.734 185.059906 2.134 186.067841 0.735 187.039185 0.723 187.075516 25.275 193.004974 0.692 193.040802 1.368 195.028824 0.313 196.052032 1.173 197.059769 1.959 199.075623 0.662 200.046982 0.753 203.070572 0.597 205.041702 1.731 208.028625 0.889 209.036026 0.821 211.075562 2.339 213.054733 1.375 214.062668 1.034 215.07048 6.299 216.077972 0.783 223.052444 2.536 224.047211 1.019 225.054993 0.934 228.042023 0.274 229.086212 0.286 230.967056 0.727 233.035873 0.959 237.03154 1.903 239.070374 1.34 241.04985 0.887 242.057739 3.366 243.065521 16.283001 251.04715 32.126999 253.049591 0.614 257.080933 1.061 267.065521 1.472 269.045074 0.391 270.052582 4.107 271.060547 0.846 285.076416 0.542 291.12616 3.84 298.047516 4.439 313.02774 0.565 313.070953 100.0 313.082123 0.299 313.092255 0.529 313.156372 0.694 314.078583 1.058 319.121063 4.295 337.131439 18.896 369.133331 52.376999 END IONS BEGIN IONS TITLE=CCMSLIB00010138196 PEPMASS=369.133 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=MCE-DRUG NAME=Icaritin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138196 SCANS=8472 41.013718 1.054 41.0159 0.724 42.033916 1.345 43.017838 5.629 53.038506 5.237 55.017845 7.637 58.065044 2.581 65.038597 0.808 68.997017 0.913 70.064987 28.393999 72.080559 1.727 79.02108 6.259 79.054283 0.746 91.054268 1.416 95.049194 1.233 97.02813 0.868 97.075752 1.696 98.083672 7.038 99.091568 1.281 101.0998 0.54 101.107162 10.27 107.012688 9.235 107.049156 0.827 108.057106 1.206 111.091492 1.979 113.107101 29.940001 113.115921 0.599 119.049294 0.766 121.028336 1.952 121.064766 1.857 125.015076 1.78 125.059708 0.759 128.062286 1.374 129.070007 0.785 134.036057 0.696 135.044022 38.375999 138.99437 13.019 139.005737 0.767 139.039185 1.019 144.057037 2.276 145.06488 1.823 147.044266 0.985 147.080658 2.003 149.014832 1.757 149.024353 1.328 149.059296 0.663 151.030273 0.703 155.025787 1.318 159.044266 1.454 159.080551 5.078 161.059769 2.8 163.030807 1.557 165.018234 2.772 168.057281 1.402 169.065002 1.254 170.963486 0.773 171.020584 5.877 171.080719 1.5 173.059692 2.13 173.520569 0.713 173.522614 0.851 173.529663 0.595 174.067535 1.504 175.075531 1.156 177.018173 1.246 181.041168 1.379 183.029068 2.637 183.080582 1.797 184.051971 0.734 185.059845 1.779 187.07547 25.275 193.004974 0.692 193.040802 1.368 196.051941 0.588 197.059647 1.959 199.075699 0.662 203.070602 0.597 205.041702 1.731 208.028625 0.889 209.036026 0.821 211.07547 2.339 213.054443 0.907 215.070328 6.299 216.077972 0.783 223.052444 2.536 224.047256 0.759 225.055054 0.934 230.967056 0.727 233.035873 0.959 237.03154 1.903 239.070267 1.34 242.057709 3.286 243.06546 16.283001 251.04715 32.126999 253.049469 0.614 257.080658 0.878 267.065582 1.358 270.05246 4.107 271.060608 0.846 291.12616 3.84 298.047394 4.253 313.02774 0.565 313.071014 100.0 313.156372 0.694 314.078705 1.058 319.121063 4.295 337.131439 18.896 369.133331 52.376999 END IONS BEGIN IONS TITLE=CCMSLIB00010138197 PEPMASS=369.133 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=MCE-DRUG NAME=Icaritin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138197 SCANS=8473 42.033916 3.506 43.017937 14.668 53.038624 13.647 55.017899 19.900999 58.065166 6.725 65.038597 2.105 68.997017 2.38 70.065109 73.987999 72.080742 3.404 79.02121 13.008 79.054283 1.943 91.054268 3.689 95.049194 3.214 97.02816 2.261 97.075966 3.665 98.083847 17.007 99.091797 2.043 101.107307 10.99 107.012772 24.065001 107.049156 2.154 108.057106 3.142 111.09169 3.442 113.107346 38.25 119.049294 1.995 121.028336 5.088 121.064766 4.839 125.015327 4.638 125.059708 1.978 128.062286 3.579 129.070007 2.044 134.036057 1.813 135.044067 100.0 138.994537 33.924999 139.005737 1.998 139.040024 1.651 144.057037 5.93 145.06488 4.75 147.044266 2.566 147.080658 5.218 149.014847 4.578 149.024353 3.46 149.059296 1.727 155.025787 3.434 159.044266 3.789 159.080551 13.233 161.059769 7.296 163.031052 2.712 165.018234 7.222 168.057281 3.652 169.065002 3.267 170.963806 2.014 171.020813 7.176 171.080719 3.908 173.05986 5.551 173.529663 1.55 174.067703 2.748 175.075531 3.011 177.018173 3.246 183.029068 6.871 183.080582 4.683 184.051971 1.912 185.059845 4.636 187.075516 65.860001 193.004974 1.802 193.04068 1.648 196.051941 1.531 197.059647 5.103 199.075699 1.726 203.070602 1.556 205.042282 3.961 208.028671 2.316 211.07547 6.095 213.054443 2.362 215.07048 16.415001 223.052643 2.405 224.047256 1.979 225.055054 2.433 239.070267 3.491 242.057709 8.562 243.065521 42.429001 253.049469 1.599 257.080658 2.289 267.065582 3.539 270.05246 10.702 271.060425 1.769 298.047455 11.083 313.070953 90.413002 END IONS BEGIN IONS TITLE=CCMSLIB00010138198 PEPMASS=369.133 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=MCE-DRUG NAME=Icaritin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138198 SCANS=8474 41.013718 2.012 41.0159 1.381 70.064949 1.237 79.02121 11.949 98.083832 3.372 99.091682 1.376 101.0998 1.032 101.107346 19.607 111.091682 1.394 113.107361 21.652 138.99498 2.108 173.520569 1.361 223.052979 1.116 230.967056 1.389 237.031815 3.632 251.047195 61.338001 291.126221 7.332 313.02774 1.079 313.071075 41.291 319.121063 8.201 337.131439 36.077999 369.133331 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138199 PEPMASS=369.133 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=MCE-DRUG NAME=Icaritin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138199 SCANS=8475 43.017681 3.685 53.03833 3.496 55.01757 1.425 58.064835 1.472 70.064781 16.881001 72.080414 1.727 79.020813 5.63 97.028107 0.863 97.075577 1.696 98.083473 7.038 99.09137 1.281 101.106895 9.075 107.012405 2.923 111.091286 1.979 113.106888 29.940001 113.115921 0.599 125.014763 1.416 135.043716 5.471 138.994141 12.814 139.038651 1.019 149.014816 1.403 151.030273 0.703 163.030655 1.557 165.01825 0.623 170.963074 0.625 171.020477 5.877 173.059357 1.021 173.522614 0.851 174.067413 1.504 181.041168 1.379 187.075195 3.755 193.040848 1.368 205.041183 1.731 208.028564 0.731 209.036026 0.821 215.069901 2.202 216.077972 0.783 223.052246 2.536 233.035873 0.959 237.030762 0.664 243.065338 6.77 251.046906 6.439 271.06076 0.846 291.125854 0.764 298.047241 1.724 313.071014 100.0 313.156372 0.694 314.078705 1.058 369.133362 1.293 END IONS BEGIN IONS TITLE=CCMSLIB00010138200 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ziritaxestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1 INCHI=InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 INCHIAUX=REQQVBGILUTQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138200 SCANS=8476 41.038658 0.698 42.033924 8.921 43.041759 1.07 44.049583 0.674 51.022961 1.33 53.038624 1.495 54.033878 1.468 54.532402 0.354 55.041698 0.707 56.0495 2.322 57.057362 7.815 58.065159 1.286 63.02293 1.404 65.038582 4.996 66.04641 1.201 67.041695 0.698 67.05423 2.58 68.049492 1.056 69.044762 0.347 70.065079 14.796 71.073006 1.163 72.044182 0.983 72.080894 0.429 74.059929 1.54 75.022873 0.665 77.038567 4.273 78.033806 0.891 78.046364 0.496 79.041649 0.686 79.054222 8.188 80.049469 4.072 81.044609 4.208 81.057312 0.442 82.052597 1.178 82.065155 4.712 83.060349 0.36 83.073036 0.396 86.015114 0.402 86.059959 8.2 87.022903 0.514 88.030685 0.653 89.038574 1.245 90.046394 0.421 91.041718 0.441 91.054237 5.33 92.049469 2.658 93.05732 1.87 93.069885 1.916 94.065132 4.12 95.049141 4.817 95.060371 2.763 95.072983 0.431 96.044373 0.883 96.068253 4.662 96.080734 0.397 97.075989 5.891 99.091904 0.864 103.054222 1.324 104.049469 2.695 105.044716 1.038 105.05732 1.494 105.069931 0.621 106.065147 10.572 107.060402 4.189 107.07296 12.91 107.085487 0.534 108.08078 3.085 109.076035 0.42 110.060036 1.294 113.038506 0.968 114.033836 0.852 114.054962 0.497 115.041634 0.519 115.054245 1.98 116.049477 1.584 116.070541 2.16 117.044792 0.424 117.057297 2.444 117.069885 0.831 118.052582 0.928 118.06514 6.169 119.04921 0.342 119.060394 1.574 119.072983 4.119 120.080795 23.749001 121.076096 0.838 121.088623 2.62 122.096474 0.528 124.075706 2.66 125.038582 0.334 128.0495 0.981 129.044815 0.785 130.065155 8.517 131.060425 4.18 131.072998 7.39 132.068253 6.46 132.080841 2.522 133.076065 12.214 133.088593 1.43 134.060165 0.346 134.083893 1.362 134.096451 52.627998 135.055405 0.38 135.09169 1.308 135.104279 16.603001 138.033798 0.46 138.091309 0.467 139.041656 0.577 139.054245 0.633 140.049515 2.537 141.057373 2.333 142.052597 1.698 142.065125 0.49 143.060471 1.422 143.072906 0.449 144.068253 1.685 144.080826 2.016 145.07608 10.835 145.08876 0.465 146.060333 0.334 146.071274 0.445 146.083878 16.093 146.096466 13.464 147.091705 52.707001 148.099518 0.942 149.070923 0.579 149.107422 2.444 149.713333 0.821 149.716019 1.762 149.718414 0.841 149.720993 0.516 152.049454 0.683 153.0448 0.522 153.057297 0.465 154.065094 0.789 155.060364 3.758 156.068253 1.578 157.051987 0.334 157.063507 0.493 157.076096 3.217 158.071381 1.017 158.083954 2.613 159.079147 0.47 159.091782 6.223 160.087173 0.811 160.099701 1.147 161.071106 2.154 161.094879 0.411 161.107422 33.018002 162.102753 1.21 162.107193 0.506 162.111221 0.463 162.115234 73.288002 162.123154 0.458 163.086716 0.493 163.123047 2.191 166.05278 1.157 167.060608 1.218 167.072968 0.448 168.055573 0.409 168.068359 4.165 169.063568 1.092 169.076187 5.612 170.071457 3.693 170.084076 1.244 171.079269 1.145 171.091812 5.179 172.087128 3.653 172.099701 2.906 173.095093 0.51 173.107559 3.071 173.519501 1.475 173.522324 1.579 173.525558 1.676 173.532455 1.057 174.102829 4.159 174.115601 1.302 175.086624 0.437 175.123276 0.522 176.118393 1.268 177.102692 0.339 181.076324 0.681 182.071564 1.749 182.084 0.847 183.079315 4.289 183.09201 0.609 184.087128 8.304 185.082565 0.353 185.094894 2.782 185.107544 2.473 186.102768 6.018 186.115311 0.934 187.08699 0.413 187.110641 0.896 187.123154 3.651 188.118393 1.767 189.102448 2.918 194.071426 0.464 196.087097 2.081 197.082413 0.58 197.094925 4.684 197.107513 3.035 198.090118 1.466 198.102737 19.099001 198.115387 1.256 199.098053 0.712 199.11058 19.865999 199.123337 0.472 200.10582 0.344 200.118484 5.302 201.126541 1.22 206.071533 0.362 208.087097 0.662 209.082428 0.379 210.102844 1.164 211.098083 1.849 211.110611 0.526 212.106064 1.265 212.118515 11.674 213.113693 6.279 213.126312 13.315 214.121735 1.644 214.134109 75.720001 215.129395 3.249 215.14212 1.17 217.145126 0.381 218.116592 0.791 218.118973 0.369 218.129089 100.0 218.141449 0.608 219.11319 2.489 222.102707 0.465 223.098068 0.494 224.118469 0.899 225.11377 2.024 226.121628 2.763 226.13414 0.834 227.129791 4.289 228.150009 1.583 239.129608 0.528 240.137146 2.093 240.149811 0.408 241.145035 29.631001 242.152893 0.368 245.176514 0.825 255.160812 14.934 256.156128 0.339 256.16861 11.877 257.176056 1.689 262.122833 0.743 262.138672 0.619 262.141785 0.471 262.155151 94.117996 262.171387 0.647 312.182526 1.037 356.210083 1.048 405.131836 0.968 419.146057 3.225 589.252014 8.91 END IONS BEGIN IONS TITLE=CCMSLIB00010138201 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ziritaxestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1 INCHI=InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 INCHIAUX=REQQVBGILUTQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138201 SCANS=8477 56.049461 8.064 58.065147 4.467 70.065018 51.393002 72.044182 3.413 74.059929 5.349 81.044586 14.616 82.052597 4.091 82.065086 5.013 86.059944 28.481001 95.060333 9.596 96.068146 3.18 97.075935 20.461 99.091904 3.003 116.070541 7.502 120.080635 3.271 121.07634 2.912 132.080841 4.967 133.088181 2.611 134.096466 16.593 135.091629 4.545 135.104218 3.651 147.091873 9.59 148.099503 3.042 149.107422 8.489 159.091812 18.922001 160.099701 3.983 161.107529 15.279 162.115341 69.412003 163.122482 2.654 171.091888 2.639 173.107635 4.136 173.519501 5.124 173.532455 3.673 174.102737 3.83 174.115967 3.138 176.118393 4.406 186.102768 20.902 187.110641 3.111 188.118408 6.139 189.102509 7.708 198.102798 5.79 199.111084 3.719 200.118546 18.417 201.126633 4.237 212.118607 12.837 213.126404 6.511 214.134308 29.889999 218.129272 100.0 219.113678 3.005 226.134003 2.767 227.130569 4.633 228.150146 5.5 241.145187 11.731 245.176514 2.867 255.160995 18.834 256.16864 41.252998 257.175964 5.866 262.122833 2.58 262.155487 87.014 312.182526 3.604 356.210083 3.639 405.131836 3.361 419.146057 11.203 589.252014 30.948 END IONS BEGIN IONS TITLE=CCMSLIB00010138202 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ziritaxestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1 INCHI=InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 INCHIAUX=REQQVBGILUTQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138202 SCANS=8478 56.049461 8.064 58.065147 4.467 70.065018 51.393002 72.044182 3.413 74.059929 5.349 81.044586 14.616 82.052597 4.091 82.065086 5.013 86.059944 28.481001 95.060333 9.596 96.068146 3.18 97.075935 20.461 99.091904 3.003 116.070541 7.502 120.080635 3.271 121.07634 2.912 132.080841 4.967 133.088181 2.611 134.096466 16.593 135.091629 4.545 135.104218 3.651 147.091873 9.59 148.099503 3.042 149.107422 8.489 159.091812 18.922001 160.099701 3.983 161.107529 15.279 162.115341 69.412003 163.122482 2.654 171.091888 2.639 173.107635 4.136 173.518555 4.716 174.102737 3.83 174.115967 3.138 176.118393 4.406 186.102768 20.902 187.110641 3.111 188.118408 6.139 189.102509 7.708 198.102798 5.79 199.111084 3.719 200.118546 18.417 201.126633 4.237 212.118607 12.837 213.126404 6.511 214.134308 29.889999 218.129272 100.0 219.113678 3.005 226.134003 2.767 227.130569 4.633 228.150146 5.5 241.145187 11.731 245.176514 2.867 255.160995 18.834 256.16864 41.252998 257.175964 5.866 262.122833 2.58 262.155487 87.014 312.182526 3.604 356.210083 3.639 405.131836 3.361 419.146057 11.203 END IONS BEGIN IONS TITLE=CCMSLIB00010138203 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ziritaxestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1 INCHI=InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 INCHIAUX=REQQVBGILUTQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138203 SCANS=8479 173.52037 16.558001 173.532455 11.867 589.252014 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138204 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ziritaxestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1 INCHI=InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 INCHIAUX=REQQVBGILUTQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138204 SCANS=8480 70.064911 40.446999 81.044395 9.429 86.05983 22.162001 97.075844 19.613001 134.096512 13.797 147.091705 6.753 149.107162 7.516 159.091675 13.725 161.10733 13.956 162.11528 53.173 173.517044 9.258 186.102234 13.119 200.118668 18.298 212.117828 11.978 214.134354 22.705 218.129257 100.0 228.150314 8.703 241.144501 10.93 255.160995 17.125999 256.168579 40.056999 257.175507 6.305 262.155426 92.334 419.145905 8.528 END IONS BEGIN IONS TITLE=CCMSLIB00010138206 PEPMASS=726.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Larazotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1 INCHIAUX=ORFLZNAGUTZRLQ-ZMBVWFSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138206 SCANS=8482 55.054218 19.237 56.049541 2.419 70.065041 19.636999 72.080658 100.0 84.044289 13.517 86.09626 36.761002 87.055283 10.365 115.05027 7.68 149.715347 14.537 149.718094 5.202 173.092346 11.718 173.518326 14.198 173.521118 3.763 173.523758 14.904 173.526855 13.713 181.09726 15.376 185.164612 6.078 209.092163 15.175 213.160431 7.723 214.118942 26.830999 228.135239 6.43 283.140594 8.711 284.123657 5.403 299.207367 4.867 301.151001 6.299 325.149353 4.827 327.203033 12.948 END IONS BEGIN IONS TITLE=CCMSLIB00010138207 PEPMASS=726.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Larazotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1 INCHIAUX=ORFLZNAGUTZRLQ-ZMBVWFSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138207 SCANS=8483 55.054077 7.796 70.064964 19.636999 72.080559 100.0 84.044121 8.519 86.096191 36.761002 115.050293 5.62 173.092453 11.718 173.518326 14.198 173.523682 14.904 173.527786 13.713 185.164612 6.078 209.092087 15.175 213.160431 7.723 214.118927 26.830999 228.135239 6.43 283.140594 8.711 284.123657 5.403 299.207367 4.867 301.151001 6.299 325.149353 4.827 327.203033 12.948 END IONS BEGIN IONS TITLE=CCMSLIB00010138209 PEPMASS=726.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Larazotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1 INCHIAUX=ORFLZNAGUTZRLQ-ZMBVWFSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138209 SCANS=8485 55.054077 7.796 70.064964 19.636999 72.080551 100.0 84.044121 8.519 86.096207 36.761002 115.050293 5.62 173.523682 14.904 214.119476 6.264 END IONS BEGIN IONS TITLE=CCMSLIB00010138210 PEPMASS=726.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Larazotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1 INCHIAUX=ORFLZNAGUTZRLQ-ZMBVWFSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138210 SCANS=8486 72.080597 51.143002 86.096146 39.032001 173.092453 43.671001 173.527786 51.106998 185.164612 22.653999 209.092087 56.555 213.160431 28.785 214.118805 100.0 228.135239 23.964001 283.140594 32.466999 284.123657 20.136 299.207367 18.138 325.149353 17.992001 327.203033 48.257999 END IONS BEGIN IONS TITLE=CCMSLIB00010138211 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138211 SCANS=8487 52.030815 1.2 66.033829 5.706 79.041603 0.941 93.044685 41.638 98.040047 0.64 98.983696 1.811 110.984131 1.159 111.047813 5.42 126.034935 2.568 127.005569 0.723 127.042717 12.514 128.013504 61.581001 129.021317 1.58 133.04483 2.437 145.016281 1.003 148.055573 1.666 149.713058 0.641 149.716385 5.448 149.718353 1.395 160.003311 2.303 160.055588 3.629 161.063583 1.942 170.071335 1.664 171.055313 0.543 172.055817 3.345 172.063004 0.594 173.051132 0.789 173.51503 1.338 173.521057 2.425 173.524506 2.922 173.526566 1.454 173.529465 2.307 173.533508 1.302 176.050629 1.373 188.050735 1.956 190.077423 0.878 198.066086 1.128 199.073944 2.001 200.050629 1.766 206.047913 1.275 216.046051 4.034 218.061584 1.147 218.072372 1.072 234.043182 1.159 234.056519 40.486 246.056763 2.587 254.024658 1.383 254.049271 100.0 263.053986 0.636 309.083923 1.163 337.080414 1.2 344.033356 8.392 451.080963 1.598 469.088043 10.096 481.08786 7.357 579.066223 4.12 END IONS BEGIN IONS TITLE=CCMSLIB00010138212 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138212 SCANS=8488 98.983696 1.811 110.984131 1.159 128.01355 3.193 133.044815 2.437 148.055573 1.666 160.055588 3.629 161.063583 1.942 172.055817 3.345 173.51503 1.338 173.520798 2.425 173.523392 2.922 173.529465 2.307 173.533508 1.302 176.050629 1.373 188.050735 1.956 200.050629 1.766 216.046326 4.034 218.061584 1.147 234.05661 40.486 246.056763 2.587 254.024658 1.383 254.049484 100.0 309.083923 1.163 337.080414 1.2 344.033356 8.392 451.080963 1.598 469.088531 10.096 481.08786 7.357 579.066223 4.12 END IONS BEGIN IONS TITLE=CCMSLIB00010138213 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138213 SCANS=8489 98.983696 1.811 110.984131 1.159 128.01355 3.193 133.044815 2.437 148.055573 1.666 160.055588 3.629 161.063583 1.942 172.055817 3.345 173.51503 1.338 173.523392 2.922 173.533508 1.302 176.050629 1.373 188.050735 1.956 200.050629 1.766 216.046326 4.034 218.061584 1.147 234.05661 40.486 246.056763 2.587 254.024658 1.383 254.049545 100.0 309.083923 1.163 337.080414 1.2 451.080963 1.598 END IONS BEGIN IONS TITLE=CCMSLIB00010138214 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138214 SCANS=8490 173.520798 7.051 173.529053 6.707 234.05661 10.683 254.049332 100.0 344.033264 24.399 469.088348 29.351999 481.087708 21.388 END IONS BEGIN IONS TITLE=CCMSLIB00010138215 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138215 SCANS=8491 173.529922 21.521 254.049911 13.023 344.033661 27.816 469.088745 100.0 481.088318 24.773001 579.066223 42.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010138216 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138216 SCANS=8492 98.983696 1.811 110.984131 1.159 128.01355 3.193 133.044815 2.437 148.055573 1.666 160.055588 3.629 161.063583 1.942 172.055893 3.345 173.51503 1.338 173.533508 1.302 176.050629 1.373 188.050735 1.956 200.050629 1.766 216.046326 4.034 218.061584 1.147 234.056686 40.486 246.056763 2.587 254.024658 1.383 254.049576 100.0 309.083923 1.163 337.080414 1.2 451.080963 1.598 END IONS BEGIN IONS TITLE=CCMSLIB00010138217 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138217 SCANS=8493 173.529053 6.707 234.056686 10.683 254.04924 100.0 344.033234 24.399 469.08847 29.351999 481.08783 21.388 END IONS BEGIN IONS TITLE=CCMSLIB00010138218 PEPMASS=579.064 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=MCE-DRUG NAME=BMS-817378 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36) INCHIAUX=KXDZWUPUSDCGDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138218 SCANS=8494 173.529968 21.094999 254.049911 13.023 344.033661 27.816 469.088806 100.0 481.088318 24.773001 579.066284 42.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010138219 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138219 SCANS=8495 41.038643 1.019 42.033878 7.332 44.049431 15.8 44.051651 0.746 44.979397 0.95 49.259995 0.158 51.022957 0.306 53.038605 2.105 54.033863 0.661 54.046432 0.449 55.041615 1.422 55.054249 4.415 56.0495 0.358 58.064995 4.328 61.010551 0.53 62.018272 0.522 63.0229 0.367 65.038559 0.644 67.041603 2.866 67.054169 1.639 68.049408 5.147 68.979347 1.624 69.057144 0.613 69.069832 0.445 70.064934 6.738 77.038528 0.338 79.021011 0.789 79.054161 2.726 80.049423 14.551 80.051537 0.185 81.057259 17.971001 81.059402 0.173 82.064949 49.025002 82.06723 0.217 82.07029 0.827 82.073647 0.639 82.075966 0.427 91.054092 0.832 94.065041 2.932 95.04911 0.782 96.080673 74.755997 96.083549 1.025 96.087029 0.92 96.091667 1.018 96.094833 0.539 97.088417 47.181 97.095924 0.502 115.054161 3.519 117.069702 0.955 139.054199 2.8 141.070267 0.511 142.07753 1.24 147.026031 0.598 149.712936 0.223 149.715179 0.665 149.717941 0.491 150.046387 0.292 152.062027 7.318 153.069855 5.776 158.018463 0.2 161.03862 0.239 162.046478 0.389 163.054245 4.046 164.062088 6.999 165.066742 0.584 165.069901 42.250999 165.077927 0.216 166.077866 0.152 168.057022 0.243 169.064957 0.468 171.026367 0.878 173.521103 0.357 173.523605 0.434 173.526352 0.281 174.046432 0.29 176.062164 0.997 177.069992 0.41 178.077805 2.346 179.085663 0.708 189.069946 1.118 195.026413 0.769 196.03421 1.739 197.020477 0.338 197.028442 0.253 197.03125 0.676 197.033463 0.559 197.042023 88.908997 197.050583 0.457 197.052643 0.52 197.084427 0.518 198.046524 0.186 200.062057 1.203 201.070007 0.668 202.077789 3.493 203.085663 1.103 204.092941 0.512 208.034317 0.658 209.042114 1.154 210.049973 5.234 211.057785 1.131 213.070129 0.163 215.085587 0.491 215.911911 0.363 215.982254 0.365 217.101486 0.895 218.109238 0.991 219.026596 0.261 220.034393 0.296 221.04216 3.603 222.049973 2.734 223.057861 4.184 232.034134 0.205 234.050171 2.03 235.057861 0.828 236.066269 0.642 237.073669 0.551 249.073456 0.695 251.089325 1.808 294.054626 0.617 294.131287 100.0 294.191498 0.412 294.20929 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010138220 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138220 SCANS=8496 42.033813 2.799 44.049427 15.8 44.051651 0.746 44.979351 0.526 55.041546 1.422 58.064995 4.328 61.010551 0.53 62.018272 0.522 67.041527 0.756 67.054001 0.415 68.049294 2.699 69.057144 0.613 70.064934 6.738 79.021011 0.789 79.054062 1.184 80.049423 0.671 81.057137 2.013 82.064903 49.025002 82.07029 0.827 82.073647 0.639 82.075966 0.427 91.054092 0.832 94.064934 2.106 96.080559 66.647003 96.087029 0.92 96.091667 1.018 96.094833 0.539 97.088364 47.181 97.095924 0.502 115.054062 0.498 117.069702 0.955 141.070267 0.511 142.07753 1.24 147.026031 0.598 165.069824 1.789 173.520279 0.357 173.522964 0.4 178.077881 2.346 179.085632 0.708 197.020477 0.338 197.042068 69.091003 197.084427 0.518 202.077744 0.361 203.085602 1.103 204.092941 0.512 209.042145 0.772 210.050079 5.234 211.057999 0.856 215.911911 0.363 215.982254 0.365 217.101547 0.895 218.109238 0.991 221.042175 3.137 222.050079 2.734 223.058044 4.017 234.050171 2.03 235.057861 0.828 236.066269 0.642 237.073669 0.551 249.073456 0.695 251.089325 1.808 294.054626 0.617 294.131287 100.0 294.191498 0.412 294.20929 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010138221 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138221 SCANS=8497 42.033852 4.051 44.04948 16.364 44.979351 0.761 55.041569 2.058 58.065067 6.265 61.010551 0.767 62.018509 0.52 67.041527 1.095 67.054001 0.601 68.04937 3.906 69.057129 0.888 70.064987 8.284 79.021011 0.871 79.05407 1.714 80.049423 0.971 81.057152 2.914 82.064964 70.958 82.070015 1.197 82.073868 0.925 91.054108 1.205 94.06498 3.048 96.08062 96.461998 96.086823 0.966 97.088455 27.110001 97.09626 0.499 115.054062 0.721 117.069832 1.383 141.070267 0.739 142.077591 1.795 147.026031 0.866 165.069824 2.589 173.520279 0.516 173.523575 0.539 178.077774 3.395 179.085632 1.024 197.041992 100.0 202.077744 0.523 203.085602 1.596 204.092941 0.741 209.042145 1.118 210.050003 7.576 211.058304 1.119 217.101547 1.295 218.108948 1.434 221.04216 4.541 222.050003 3.958 223.057938 5.814 234.050049 2.938 235.057739 1.198 236.066391 0.689 249.073181 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010138222 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138222 SCANS=8498 44.049484 12.587 58.065006 0.426 70.065025 1.913 79.021118 0.789 82.06498 1.963 94.065033 0.404 96.08062 18.163 97.08844 12.567 173.5224 0.4 197.020477 0.338 197.042038 15.224 215.911911 0.363 215.982254 0.365 251.088867 0.541 294.054626 0.617 294.131256 100.0 294.191498 0.412 294.20929 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010138223 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138223 SCANS=8499 42.033741 2.181 44.049339 23.294001 44.051651 1.099 55.041496 1.049 58.064919 6.102 62.018112 0.77 68.049179 2.559 69.057167 0.508 70.064857 9.934 79.020889 1.041 79.054054 0.713 81.057098 0.932 82.064812 53.810001 82.070595 1.109 82.073418 0.888 82.075966 0.629 91.054047 0.518 94.064857 2.607 96.080467 91.501999 96.087181 1.357 96.091667 1.501 96.094833 0.795 97.088303 69.558998 97.095695 0.74 117.069511 0.988 142.077423 1.249 178.078461 0.669 197.042145 100.0 197.084427 0.764 210.050217 3.665 211.057724 1.261 218.109528 1.456 221.042267 1.144 222.050217 1.997 223.058182 4.381 234.050385 1.753 235.058029 0.851 236.066177 0.947 237.073669 0.812 249.073685 1.024 251.089462 2.665 294.132172 3.246 END IONS BEGIN IONS TITLE=CCMSLIB00010138224 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138224 SCANS=8500 42.033852 4.051 44.049492 16.364 44.979351 0.761 55.041569 2.058 58.065067 6.265 61.010551 0.767 62.018509 0.52 67.041527 1.095 67.054001 0.601 68.04937 3.906 69.057129 0.888 70.065002 8.284 79.021011 0.871 79.05407 1.714 80.049423 0.971 81.057152 2.914 82.06498 70.958 82.070015 1.197 82.073868 0.925 91.054108 1.205 94.06498 3.048 96.080635 96.461998 96.086823 0.966 97.08847 27.110001 97.09626 0.499 115.054062 0.721 117.069832 1.383 141.070267 0.739 142.077591 1.795 147.026031 0.866 165.069824 2.589 173.523575 0.539 178.077774 3.395 179.085632 1.024 197.041992 100.0 202.077744 0.523 203.085602 1.596 204.092941 0.741 209.042145 1.118 210.050003 7.576 211.058304 1.119 217.101547 1.295 218.108948 1.434 221.04216 4.541 222.050003 3.958 223.057846 5.814 234.050049 2.938 235.057739 1.198 236.066391 0.689 249.073181 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010138225 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138225 SCANS=8501 44.0495 12.587 58.065006 0.426 70.065025 1.913 79.021118 0.789 82.06498 1.963 94.065033 0.404 96.080635 18.163 97.088463 12.567 173.5224 0.4 197.020477 0.338 197.042023 15.224 215.911911 0.363 215.982254 0.365 251.088867 0.541 294.054626 0.617 294.131256 100.0 294.191498 0.412 294.20929 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010138226 PEPMASS=294.131 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=MCE-DRUG NAME=pimethixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 INCHIAUX=NZLVRVYNQYGMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138226 SCANS=8502 42.033741 2.181 44.049339 23.294001 44.051651 1.099 55.041496 1.049 58.064911 6.102 62.018112 0.77 68.049179 2.559 69.057167 0.508 70.064857 9.934 79.020889 1.041 79.054054 0.713 81.057098 0.932 82.064812 53.810001 82.070595 1.109 82.073418 0.888 82.075966 0.629 91.054047 0.518 94.064857 2.607 96.080467 91.501999 96.087181 1.357 96.091667 1.501 96.094833 0.795 97.088295 69.558998 97.095695 0.74 117.069511 0.988 142.077423 1.249 178.078461 0.669 197.042145 100.0 197.084427 0.764 210.050217 3.665 211.057724 1.261 218.109528 1.456 221.042267 1.144 222.050217 1.997 223.058182 4.381 234.050385 1.753 235.058029 0.851 236.066177 0.947 237.073669 0.812 249.073685 1.024 251.089462 2.665 294.132172 3.246 END IONS BEGIN IONS TITLE=CCMSLIB00010138227 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138227 SCANS=8503 41.03867 2.615 42.033916 1.866 43.04174 0.352 44.049522 2.2 46.065159 5.556 50.015156 0.361 51.022972 8.627 52.030788 0.22 53.038628 1.028 55.041702 0.074 55.054276 1.275 55.934361 0.154 56.04953 8.967 57.057369 0.086 58.065125 0.965 61.01046 0.172 62.015102 0.154 62.018234 0.441 63.022938 0.926 64.01403 0.312 65.038574 8.928 67.04171 0.172 67.054214 13.093 67.056335 0.134 68.049484 0.371 69.069778 0.226 70.065109 1.219 71.072937 8.022 72.080795 0.141 72.937119 0.202 77.038574 9.349 77.040627 0.124 78.046394 0.401 79.041611 0.154 79.054237 1.226 80.0495 0.171 80.062065 0.169 81.057312 0.205 81.069916 0.251 82.065117 1.541 84.080696 0.569 91.054207 22.173 91.056839 0.28 93.057312 0.142 93.069847 21.389 93.072601 0.265 93.076042 0.218 94.065132 1.084 95.049141 9.755 95.072975 0.228 95.085487 4.669 96.080658 0.675 97.088486 0.373 103.054039 0.485 105.044754 1.386 107.073029 0.118 107.085487 0.073 108.080803 0.855 109.088608 0.599 110.096313 0.56 112.112137 0.15 118.065178 0.073 121.06456 0.358 122.096474 0.654 123.104279 0.474 124.112167 0.127 136.112198 0.171 138.012604 0.147 138.110992 0.075 138.115265 0.099 138.120865 0.559 138.127701 100.0 138.13031 0.595 138.133377 0.886 138.137299 0.568 138.1418 0.119 138.146667 0.625 138.152512 0.41 138.158997 0.174 139.135376 0.743 149.714066 0.097 149.716904 0.171 149.723602 0.217 154.122284 0.246 156.13829 0.744 173.513885 0.142 173.527679 0.165 223.943909 0.318 225.940308 0.332 304.191132 26.301001 304.299622 0.251 END IONS BEGIN IONS TITLE=CCMSLIB00010138228 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138228 SCANS=8504 44.049385 2.415 46.065029 9.204 55.054222 0.3 55.934307 0.323 56.049377 0.524 58.064957 1.177 61.01046 0.359 62.018234 0.921 64.01403 0.652 67.054008 4.973 69.069527 0.317 70.064941 0.869 71.072754 4.047 77.038383 0.732 79.054146 0.424 82.064972 1.026 84.080536 1.189 91.054016 8.986 93.069641 30.511 93.076042 0.456 94.06501 0.366 95.048912 3.656 95.085297 6.71 96.08046 1.412 97.088356 0.78 103.054039 1.013 105.044701 0.697 108.080658 0.34 109.088493 0.549 110.096138 1.171 112.112137 0.314 121.06456 0.749 123.104172 0.436 138.012604 0.306 138.127518 100.0 138.137756 1.187 138.146759 1.307 138.152298 0.858 138.158997 0.365 139.135284 1.553 149.723602 0.453 154.122284 0.514 156.13829 1.555 173.513885 0.297 173.527679 0.345 223.943909 0.665 225.940308 0.693 304.191132 55.0 304.299622 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010138229 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138229 SCANS=8505 44.049427 3.731 46.06506 14.222 55.054222 0.463 55.934307 0.499 56.049377 0.81 58.064983 1.819 61.01046 0.555 62.018307 0.931 64.014107 0.95 67.054031 7.685 69.069527 0.49 70.064941 1.342 71.072777 6.253 77.038383 1.131 79.054146 0.655 82.064972 1.585 84.080666 1.838 91.054047 13.884 93.069695 47.141998 93.075958 0.704 94.06501 0.565 95.048935 5.649 95.085335 10.367 96.080521 2.181 97.08844 1.205 103.054039 1.566 105.044701 1.076 108.080658 0.526 109.088493 0.849 110.09626 1.81 112.112137 0.485 121.064522 1.157 123.104172 0.673 138.012604 0.473 138.12767 100.0 138.137558 1.834 138.14682 0.626 138.152802 0.71 139.135605 0.793 154.122284 0.794 156.138397 2.403 173.513885 0.459 304.191681 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010138230 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138230 SCANS=8506 62.018147 1.349 64.013916 0.978 93.06958 0.545 138.127319 22.296 149.723602 0.824 173.527679 0.627 223.943909 1.209 225.940308 1.261 304.191101 100.0 304.299622 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010138231 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138231 SCANS=8507 44.049297 1.114 46.064991 6.416 58.064899 0.521 62.018261 0.921 64.014046 0.652 67.053902 1.023 71.07267 1.228 84.080292 0.616 91.05394 2.578 93.069557 16.584999 93.076164 0.318 95.048775 0.569 95.085182 2.58 96.08033 0.658 97.088181 0.382 110.095863 0.505 121.064629 0.459 138.127441 100.0 138.138 0.926 138.146744 1.307 138.152023 0.858 138.158997 0.365 139.135178 1.553 156.137985 0.524 304.191345 7.393 END IONS BEGIN IONS TITLE=CCMSLIB00010138232 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138232 SCANS=8508 44.049419 3.731 46.065056 14.222 55.054222 0.463 56.049377 0.81 58.064983 1.819 61.01046 0.555 62.018303 0.931 64.014061 0.937 67.054024 7.685 69.069527 0.49 70.064941 1.342 71.072784 6.253 77.038383 1.131 79.054146 0.655 82.064972 1.585 84.080666 1.838 91.054039 13.884 93.069687 47.141998 93.075958 0.704 94.06501 0.565 95.048943 5.649 95.085327 10.367 96.080536 2.181 97.08844 1.205 103.054039 1.566 105.044701 1.076 108.080658 0.526 109.088493 0.849 110.09626 1.81 112.112137 0.485 121.064629 1.157 123.104172 0.673 138.12767 100.0 138.137558 1.834 138.14682 0.626 138.152802 0.71 139.135605 0.793 154.122284 0.794 156.138397 2.403 173.513885 0.459 304.191681 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010138233 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138233 SCANS=8509 62.018131 1.28 64.013824 0.743 93.06958 0.545 138.127274 22.296 149.723602 0.824 173.527679 0.627 223.943726 1.205 225.940521 1.12 304.19104 100.0 304.298981 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010138234 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=MCE-DRUG NAME=Methylatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17? INCHIAUX=PIPAJLPNWZMYQA-KNCRFDSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138234 SCANS=8510 44.049297 1.114 46.064968 6.416 58.0648 0.521 62.018185 0.921 64.013969 0.622 67.053902 1.023 71.072617 1.228 84.080292 0.616 91.053864 2.578 93.069504 16.584999 93.076164 0.318 95.048775 0.569 95.085152 2.58 96.08033 0.658 97.088181 0.382 110.095863 0.505 121.064629 0.459 138.127365 100.0 138.138519 0.926 138.146744 1.307 138.152023 0.858 138.158997 0.365 139.135178 1.553 156.137985 0.524 304.191254 7.393 END IONS BEGIN IONS TITLE=CCMSLIB00010138235 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=testosterone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 INCHIAUX=PDMMFKSKQVNJMI-BLQWBTBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138235 SCANS=8511 41.038635 11.215 43.017895 12.572 51.022907 3.754 53.038597 5.503 55.017845 8.1 57.033394 11.069 65.038551 4.031 69.069824 5.847 77.038513 4.094 79.020988 5.229 79.054108 15.506 81.06974 15.36 91.05423 2.627 93.069626 6.22 95.04908 5.153 97.064667 100.0 109.064667 62.240002 115.054108 5.415 123.007889 5.326 123.080383 6.074 149.722794 4.164 153.009964 12.444 173.525955 5.213 175.148224 8.105 253.195282 6.527 271.206055 13.5 345.242981 19.646 END IONS BEGIN IONS TITLE=CCMSLIB00010138236 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=testosterone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 INCHIAUX=PDMMFKSKQVNJMI-BLQWBTBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138236 SCANS=8512 57.033367 20.546 79.020988 9.706 79.053925 15.205 81.069603 17.372999 93.069626 11.545 97.064545 100.0 109.064537 85.917 123.007889 9.887 123.080383 11.275 149.722794 7.729 153.009964 23.097 173.525955 9.675 175.148224 15.044 253.195282 12.115 271.206055 25.058001 345.242981 36.466 END IONS BEGIN IONS TITLE=CCMSLIB00010138237 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=testosterone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 INCHIAUX=PDMMFKSKQVNJMI-BLQWBTBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138237 SCANS=8513 57.033356 21.120001 79.053925 17.697001 81.069603 20.221001 93.069626 13.437 97.06456 93.579002 109.064514 100.0 123.080383 13.123 173.525955 11.261 END IONS BEGIN IONS TITLE=CCMSLIB00010138238 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=testosterone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 INCHIAUX=PDMMFKSKQVNJMI-BLQWBTBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138238 SCANS=8514 57.03334 20.546 79.021049 9.706 97.064537 100.0 109.06456 69.225998 123.007889 9.887 175.148224 15.044 253.19519 12.115 271.205902 11.653 END IONS BEGIN IONS TITLE=CCMSLIB00010138239 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=testosterone propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 INCHIAUX=PDMMFKSKQVNJMI-BLQWBTBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138239 SCANS=8515 57.033447 12.889 79.020912 12.12 97.064537 100.0 109.064552 52.813 149.722794 11.36 153.009964 33.948002 253.195389 15.903 271.206146 36.830002 345.242981 53.596001 END IONS BEGIN IONS TITLE=CCMSLIB00010138240 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138240 SCANS=8516 41.038704 0.138 42.033928 0.28 43.017933 0.144 44.272919 0.206 50.015171 0.188 51.022984 3.573 51.529579 0.096 53.038628 0.691 55.01791 0.316 58.065163 0.341 63.022976 0.213 65.038589 0.757 65.535263 0.091 68.049431 0.099 68.997124 0.098 70.065163 0.256 71.049194 0.09 75.022949 0.107 76.030739 0.296 77.038567 6.472 78.04641 1.328 79.054237 0.953 80.06208 0.092 89.038612 0.297 90.04644 0.2 91.054237 12.741 91.056786 0.19 93.069931 0.269 94.041298 0.257 95.049141 8.785 95.05188 0.151 102.046402 1.836 103.05423 27.775999 103.057533 0.278 104.06205 1.522 105.033531 0.311 105.044739 1.427 105.069908 3.553 106.041382 0.133 107.049171 0.871 107.085457 0.171 108.056999 0.133 109.064758 0.703 115.054253 8.742 116.062073 2.246 117.057335 1.091 117.069908 6.292 118.041336 0.24 118.065147 0.132 119.049164 4.374 119.085579 0.43 120.057083 0.113 120.080788 0.336 121.064812 9.141 122.072647 0.148 123.044151 0.123 127.054184 0.117 128.062088 0.487 129.069916 0.185 130.041367 0.631 130.065186 0.649 131.049179 20.809 131.05162 0.089 131.054092 0.21 131.072952 0.419 132.057007 1.022 132.080841 0.99 133.028427 0.134 133.052231 0.164 133.064835 3.723 134.060135 0.125 134.072678 1.512 135.044144 0.226 135.080536 0.334 137.059845 0.576 143.04921 0.651 143.06044 0.116 143.073013 0.238 144.057068 0.34 144.080811 0.657 145.052261 0.321 145.064865 2.354 145.07605 0.305 145.088608 0.119 146.060089 0.157 146.06636 0.214 146.072662 38.875 146.079468 0.312 146.086044 0.199 146.096298 0.097 147.044113 1.608 147.067932 0.193 147.08049 2.32 148.051895 0.325 148.075729 0.883 148.088257 0.124 149.059769 0.447 149.096237 0.747 149.703812 0.124 149.710144 0.224 149.712616 0.251 149.715759 0.381 149.718338 0.297 149.720978 0.201 149.724274 0.189 149.727249 0.135 150.067612 0.141 151.075455 2.432 155.06044 0.146 158.060165 0.25 158.072708 1.193 159.044174 0.637 159.067978 0.936 159.080551 0.234 160.07579 6.045 161.047546 0.101 161.05983 1.0 161.083923 0.152 162.067642 4.42 162.091507 0.378 163.075485 0.545 164.083374 1.125 165.091202 3.794 173.083832 0.142 173.519104 0.27 173.523773 0.356 173.526459 0.325 173.53334 0.195 174.067749 1.626 174.091553 2.961 175.062927 0.276 175.09935 12.49 175.103973 0.095 176.070816 1.024 176.107086 0.159 177.054779 0.327 177.0793 0.221 177.082001 0.747 177.091171 100.0 177.099747 0.642 177.102798 0.28 177.105591 0.179 177.12738 0.307 178.099045 1.196 179.106842 0.539 189.07869 0.13 189.091156 1.385 190.086472 1.656 191.094208 2.583 204.102219 0.324 206.106323 0.232 206.108734 0.193 206.117737 34.327999 206.126862 0.139 206.129181 0.236 216.102463 0.16 218.11795 0.233 234.149033 0.186 246.112564 0.313 247.120483 0.205 262.127472 0.206 262.131165 0.207 262.143951 37.382999 469.26947 2.662 END IONS BEGIN IONS TITLE=CCMSLIB00010138241 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138241 SCANS=8517 58.065163 0.788 91.054192 3.286 103.054192 1.322 107.049194 1.078 109.064606 0.76 115.054169 2.685 116.061989 0.684 117.069908 5.451 119.048851 0.486 119.085617 0.636 121.064796 9.379 131.049164 3.493 132.057083 0.57 133.064804 1.253 134.072784 0.747 135.080566 0.5 145.064865 2.783 146.072678 35.942001 146.086044 0.46 147.04422 0.654 147.08049 3.494 149.059601 0.457 149.096359 1.303 151.075455 2.574 161.060013 0.469 162.067657 5.01 173.519104 0.624 173.527039 0.744 173.53334 0.451 174.067947 0.735 174.091125 0.558 175.09938 7.437 177.054779 0.757 177.091217 100.0 177.12738 0.709 189.091125 1.511 191.094086 1.852 206.117844 30.264999 246.11232 0.528 262.144043 36.701 469.26947 6.159 END IONS BEGIN IONS TITLE=CCMSLIB00010138242 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138242 SCANS=8518 58.065094 1.476 91.054192 9.141 103.054192 3.679 107.049194 2.999 109.064606 2.115 115.054169 7.469 116.061989 1.904 117.069893 15.165 119.048851 1.352 119.085617 1.771 121.064774 26.096001 131.049164 9.718 132.057083 1.586 133.064804 3.487 134.072784 2.078 135.080566 1.39 145.064865 7.743 146.072678 100.0 146.086044 1.281 147.04422 1.82 147.080429 9.721 149.059601 1.271 149.096237 3.626 151.075439 7.161 161.060013 1.306 162.067657 13.938 173.527039 2.071 174.067947 2.044 174.091125 1.553 175.09938 20.693001 177.091248 69.524002 189.091125 4.204 191.094086 5.153 206.117844 84.206001 246.11232 1.468 262.143982 15.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138243 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138243 SCANS=8519 58.065208 0.788 117.070084 0.649 121.064949 1.335 146.072739 3.204 147.080963 0.446 149.096695 0.464 151.075562 1.615 173.518158 0.576 177.054779 0.757 177.091263 100.0 177.12738 0.709 206.117966 2.989 262.144104 36.701 469.26828 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010138244 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138244 SCANS=8520 146.072464 0.665 151.075134 0.615 173.519989 0.899 173.53334 0.65 177.091156 100.0 262.143982 35.344002 469.269562 8.867 END IONS BEGIN IONS TITLE=CCMSLIB00010138245 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138245 SCANS=8521 58.065094 1.476 91.054184 9.141 103.054176 3.679 107.049194 2.999 109.064606 2.115 115.054192 7.469 116.061989 1.904 117.069923 15.165 119.048851 1.352 119.085617 1.771 121.064789 26.096001 131.049179 9.718 132.057083 1.586 133.064804 3.487 134.072784 2.078 135.080566 1.39 145.064804 7.743 146.072662 100.0 147.04422 1.82 147.080429 9.721 149.059601 1.271 149.096237 3.626 151.075409 7.161 161.060013 1.306 162.067627 13.938 173.527039 2.071 174.067947 2.044 174.091125 1.553 175.09938 20.693001 177.091232 69.524002 189.091125 4.204 191.094086 5.153 206.117813 84.206001 246.11232 1.468 262.143768 15.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138246 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138246 SCANS=8522 58.065208 0.788 117.070084 0.649 121.064949 1.335 146.072754 3.204 147.080963 0.446 149.096695 0.464 151.075562 1.615 173.518158 0.576 177.054779 0.757 177.091293 100.0 177.12738 0.709 206.11795 2.989 262.144043 36.701 469.26828 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010138247 PEPMASS=469.27 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=MCE-DRUG NAME=Ivabradine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 INCHIAUX=ACRHBAYQBXXRTO-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138247 SCANS=8523 146.072464 0.665 151.075134 0.615 173.53334 0.65 177.091141 100.0 262.14389 35.344002 469.269318 8.867 END IONS BEGIN IONS TITLE=CCMSLIB00010138248 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138248 SCANS=8524 51.004124 2.066 51.022964 1.041 57.013519 3.441 63.022926 0.961 64.023483 0.17 65.038559 0.887 67.054199 0.557 75.004059 1.964 77.019691 1.385 77.038544 0.865 78.033836 0.4 81.013474 1.319 83.029114 0.285 84.080528 0.425 91.054199 0.545 92.049408 0.907 95.049126 1.247 96.044411 0.293 101.019707 6.138 102.046371 0.369 104.0494 0.347 106.065041 0.313 107.029129 4.093 109.0448 0.364 110.060005 1.127 115.03537 0.256 115.054192 2.34 116.049461 0.315 117.057259 1.536 118.065018 2.134 119.060287 0.288 127.025391 0.225 127.029922 0.387 127.032356 0.386 127.035278 100.0 127.037498 1.067 127.040047 1.639 127.042465 0.374 127.044914 1.236 127.052101 1.14 127.056686 0.637 128.04953 0.17 129.057266 4.003 130.065033 0.356 131.060333 0.504 132.068222 0.242 132.080673 0.641 133.075958 0.711 134.060028 0.461 136.050369 1.53 139.035309 2.786 141.057297 0.718 142.046127 1.772 142.065094 3.198 143.072952 8.933 145.075974 0.84 146.071152 0.224 146.083694 0.636 147.035309 0.832 149.070938 0.533 149.707596 0.188 149.711548 0.331 149.713089 0.811 149.716263 1.122 149.719147 0.41 149.721497 0.218 149.726334 0.173 151.03537 0.312 160.075333 0.395 168.062103 0.313 173.512512 0.362 173.521744 0.79 173.524277 0.851 173.526733 0.437 173.531281 0.57 174.066269 2.842 177.051178 0.407 183.060577 0.332 189.070007 0.629 190.059036 0.233 193.044876 0.383 201.051254 0.663 204.080917 0.214 207.060608 1.09 208.055832 0.201 208.068481 0.283 209.076324 0.556 211.055573 0.349 212.043503 0.585 213.051315 0.306 214.059097 3.452 214.065338 0.328 215.073196 0.943 216.062271 0.227 216.081085 1.035 218.05278 0.199 219.048218 0.25 219.060455 0.175 219.124344 0.722 220.055847 0.355 221.063751 0.691 222.071625 0.848 225.051254 0.439 227.066956 0.337 228.062057 0.391 229.070068 0.655 229.082611 0.338 232.056 0.327 232.093323 0.195 233.06395 0.27 234.071609 4.401 235.079468 6.787 236.087265 9.484 238.059143 1.051 239.054535 0.418 239.066833 0.983 240.062195 5.211 241.070023 2.222 245.103455 3.353 252.062119 1.052 253.069962 1.499 254.077713 3.073 255.085632 1.665 256.029816 0.384 256.061859 0.391 256.077515 0.356 256.093414 63.473999 256.101562 0.213 256.105988 0.249 256.108673 0.273 256.156464 0.506 263.113647 0.643 273.12027 17.822001 317.023743 0.449 317.074402 0.773 317.110046 43.730999 535.227295 1.3 END IONS BEGIN IONS TITLE=CCMSLIB00010138249 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138249 SCANS=8525 84.080528 0.565 101.019569 0.707 118.064728 0.734 127.035095 100.0 127.044914 1.642 127.052101 1.515 127.056686 0.846 132.080597 0.852 133.075897 0.61 136.050278 2.034 139.03511 0.595 142.045959 2.355 142.064896 1.436 146.08342 0.833 160.074921 0.525 173.512512 0.481 173.52092 1.051 173.524063 0.99 173.531281 0.758 174.066116 2.688 216.081329 0.676 219.124344 0.959 235.07962 1.216 236.087189 4.77 239.066376 0.712 240.062164 0.664 241.070236 1.559 245.103394 2.474 254.077332 1.15 256.029816 0.51 256.061859 0.519 256.093445 82.444 256.156464 0.672 263.113647 0.855 273.1203 23.687 317.023743 0.597 317.074402 1.027 317.110046 58.122002 535.227295 1.728 END IONS BEGIN IONS TITLE=CCMSLIB00010138250 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138250 SCANS=8526 84.080528 0.565 101.019569 0.707 118.064728 0.734 127.035042 100.0 127.044914 1.642 127.052101 1.515 127.056686 0.846 132.080597 0.852 133.075897 0.61 136.050278 2.034 139.03511 0.595 142.045959 2.355 142.064896 1.436 146.08342 0.833 160.074921 0.525 173.52092 1.051 173.531372 0.585 174.066116 2.688 216.081329 0.676 235.07962 1.216 236.087189 4.77 239.066376 0.712 240.062164 0.664 241.070236 1.559 245.10321 1.646 254.077332 1.15 256.093475 69.277 273.120361 1.708 END IONS BEGIN IONS TITLE=CCMSLIB00010138251 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138251 SCANS=8527 127.035362 18.146999 142.045959 0.929 173.512512 0.584 173.530762 0.919 219.124283 1.163 245.10347 3.001 256.029816 0.619 256.093353 100.0 256.156464 0.815 263.113556 1.037 273.120148 26.766001 317.109741 30.782 END IONS BEGIN IONS TITLE=CCMSLIB00010138252 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138252 SCANS=8528 127.035744 2.165 173.524063 1.704 173.53186 0.985 219.124405 1.638 245.103455 1.995 256.061859 0.894 256.093658 46.207001 263.1138 1.026 273.120453 40.754002 317.023743 1.028 317.074402 1.767 317.110168 100.0 535.227295 2.973 END IONS BEGIN IONS TITLE=CCMSLIB00010138253 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138253 SCANS=8529 84.080391 0.634 101.019676 0.701 118.064552 0.714 127.03508 100.0 127.04483 1.403 127.052162 1.433 127.056976 0.805 132.080704 0.956 133.075974 0.685 136.050247 1.763 142.046021 2.274 142.065094 1.612 146.083557 0.935 173.531372 0.656 174.066208 2.648 235.07933 1.365 236.087204 4.148 239.06636 0.632 240.061752 0.669 241.070312 1.568 245.103287 1.286 254.077377 1.282 256.093567 67.167999 273.120483 1.522 END IONS BEGIN IONS TITLE=CCMSLIB00010138254 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138254 SCANS=8530 127.035522 16.263 142.046005 0.905 173.531448 0.782 219.124283 1.163 245.10379 2.812 256.093536 100.0 256.156494 0.707 263.1138 1.037 273.12027 26.766001 317.109833 30.782 END IONS BEGIN IONS TITLE=CCMSLIB00010138255 PEPMASS=535.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rimegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 INCHIAUX=KRNAOFGYEFKHPB-ANJVHQHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138255 SCANS=8531 127.035812 2.165 173.524063 1.704 219.124878 1.44 245.103882 1.995 256.061859 0.894 256.094025 46.207001 263.113739 1.026 273.12088 40.754002 317.023743 1.028 317.074402 1.767 317.110687 100.0 535.228943 2.973 END IONS BEGIN IONS TITLE=CCMSLIB00010138256 PEPMASS=386.131 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=MCE-DRUG NAME=Sarafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) INCHIAUX=XBHBWNFJWIASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138256 SCANS=8532 44.049404 11.417 64.030807 5.485 65.03862 6.186 79.021042 13.677 91.041649 36.358002 92.049507 9.685 109.044731 5.949 119.036552 49.637001 120.044357 15.819 128.049286 5.782 134.040039 9.487 148.05571 16.576 149.699936 4.612 149.707184 7.51 149.713943 19.184999 149.71669 27.52 149.723862 8.099 155.06041 5.683 173.522385 9.461 173.525177 14.873 180.045563 5.21 181.04512 6.04 198.022095 73.327003 201.051132 4.38 203.061569 5.644 208.055893 12.664 209.063629 4.462 229.070099 7.871 256.056854 14.401 257.065002 6.788 279.09314 17.507 285.083038 16.275 299.099579 78.071999 322.134766 12.806 342.141602 100.0 386.132172 52.952 END IONS BEGIN IONS TITLE=CCMSLIB00010138257 PEPMASS=386.131 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=MCE-DRUG NAME=Sarafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) INCHIAUX=XBHBWNFJWIASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138257 SCANS=8533 44.049404 14.536 79.021042 17.413 119.036499 14.326 173.525635 18.204 198.022064 37.716999 279.093353 22.289 285.083038 20.719999 299.100159 82.431 322.134766 16.302999 342.142212 100.0 386.132172 67.415001 END IONS BEGIN IONS TITLE=CCMSLIB00010138258 PEPMASS=386.131 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=MCE-DRUG NAME=Sarafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) INCHIAUX=XBHBWNFJWIASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138258 SCANS=8534 44.049404 17.634001 119.036499 17.379999 198.022324 20.524 279.093353 27.040001 285.083038 25.136 299.10022 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138259 PEPMASS=386.131 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=MCE-DRUG NAME=Sarafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) INCHIAUX=XBHBWNFJWIASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138259 SCANS=8535 79.020988 17.413 198.021973 37.081001 299.100067 74.668999 322.134766 16.302999 342.142151 100.0 386.131042 14.339 END IONS BEGIN IONS TITLE=CCMSLIB00010138260 PEPMASS=386.131 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=MCE-DRUG NAME=Sarafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) INCHIAUX=XBHBWNFJWIASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138260 SCANS=8536 79.021126 17.761 173.525635 26.43 198.022034 54.761002 342.142303 100.0 386.132416 97.877998 END IONS BEGIN IONS TITLE=CCMSLIB00010138261 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14? INCHIAUX=UKTAZPQNNNJVKR-AKJUYKBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138261 SCANS=8537 41.027065 0.271 41.038658 0.749 42.033916 0.286 43.017948 0.089 44.049469 0.241 51.022968 0.19 52.01823 0.178 53.038635 0.238 55.017868 0.142 55.054272 0.415 56.049465 1.195 57.934837 0.145 61.010506 0.241 62.018299 0.171 63.022926 0.706 63.997524 0.189 65.038574 0.377 67.041649 0.135 67.054161 1.615 68.049446 13.287 68.051636 0.123 69.057297 0.477 69.069809 0.197 70.028801 0.087 70.06514 0.218 72.044434 0.119 77.038582 0.518 78.033821 0.27 79.021118 1.298 79.041679 0.089 79.054184 6.434 79.056305 0.114 80.049446 2.068 81.057373 0.108 81.069885 0.332 82.065063 0.733 84.044388 0.137 89.038567 2.739 91.054199 2.297 93.05732 0.246 93.069824 0.581 94.065094 1.731 95.049156 0.67 95.07296 0.316 95.085464 0.198 96.037415 0.143 96.044365 21.749001 96.047539 0.303 97.05217 6.236 97.064476 0.237 102.046394 0.098 103.054237 0.242 105.044662 0.11 105.069885 1.226 106.06517 0.232 107.049133 0.082 107.08548 1.508 108.080658 0.256 109.052246 0.175 109.064781 0.152 109.101204 0.107 110.060097 0.239 115.054276 0.126 116.049484 2.17 117.05732 0.117 117.069946 0.274 118.06517 0.171 119.08548 0.545 120.080849 0.151 121.028465 0.103 121.088577 0.124 122.060051 0.463 128.06218 0.167 129.069931 0.405 130.065201 0.203 131.073074 0.232 134.09642 0.141 135.080475 0.171 136.112137 3.923 144.044464 4.547 144.080841 0.289 146.096588 0.467 147.080521 0.15 149.023422 0.215 149.713242 0.081 149.716049 0.248 153.893631 0.174 153.95961 0.194 164.046906 0.241 164.074844 0.394 164.081329 0.299 164.094299 0.136 164.096603 0.226 164.098862 0.563 164.107162 100.0 164.115173 0.716 164.117599 0.202 164.12236 0.109 164.133148 0.298 164.139587 0.382 168.917557 0.381 173.520187 0.198 173.523087 0.218 173.526825 0.147 182.117966 1.412 186.927963 0.23 192.041962 0.325 213.505508 0.201 246.931641 0.237 325.155243 21.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010138262 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14? INCHIAUX=UKTAZPQNNNJVKR-AKJUYKBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138262 SCANS=8538 41.02739 0.274 44.0494 0.42 56.049309 0.88 61.010506 0.464 62.018299 0.328 63.997524 0.364 67.053978 1.041 68.049263 5.694 69.069771 0.379 79.021118 2.495 79.054001 4.48 80.049347 1.243 82.064873 0.6 91.054024 1.735 93.069656 1.084 94.064972 1.453 95.085365 0.381 96.037415 0.275 96.044212 18.083 97.052078 9.034 97.064201 0.456 105.069824 1.373 107.085381 2.9 108.080315 0.363 118.06517 0.329 119.085373 0.971 122.060028 0.89 129.069946 0.779 136.112106 5.059 144.044479 8.743 146.096619 0.829 149.023376 0.338 153.893631 0.335 153.95961 0.373 164.074844 0.758 164.081329 0.575 164.107224 100.0 164.133148 0.573 164.139587 0.735 168.917557 0.733 173.520187 0.381 173.523117 0.418 173.527267 0.284 182.117966 2.714 186.927963 0.442 192.041962 0.625 213.505508 0.387 246.931641 0.456 325.155243 41.229 END IONS BEGIN IONS TITLE=CCMSLIB00010138263 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14? INCHIAUX=UKTAZPQNNNJVKR-AKJUYKBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138263 SCANS=8539 44.0494 0.604 56.049316 1.265 61.010662 0.462 62.018299 0.471 63.997524 0.522 67.053978 1.496 68.049248 8.184 69.069771 0.545 79.021019 2.353 79.053993 6.439 80.049294 1.786 82.064873 0.862 91.054047 2.494 93.069649 1.558 94.064926 2.089 95.085365 0.548 96.044189 25.988001 97.052063 12.983 97.064201 0.655 105.069847 1.973 107.085365 4.168 108.080315 0.522 118.06517 0.473 119.085373 1.396 122.060066 1.279 129.069839 1.12 136.112091 7.271 144.044464 12.566 146.096527 1.192 149.023376 0.486 153.893631 0.482 153.95961 0.535 164.074738 0.755 164.107178 100.0 164.132889 0.466 164.139618 0.763 173.520187 0.547 182.117981 3.901 186.928223 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010138264 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14? INCHIAUX=UKTAZPQNNNJVKR-AKJUYKBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138264 SCANS=8540 79.021248 6.052 164.1073 34.209999 173.523117 1.014 186.927628 1.073 192.041656 1.515 213.505508 0.939 246.931641 1.107 325.155121 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138265 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14? INCHIAUX=UKTAZPQNNNJVKR-AKJUYKBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138265 SCANS=8541 41.02739 0.274 56.049286 0.373 61.010395 0.464 68.049309 1.394 79.021049 2.08 79.054024 1.387 80.0495 0.44 91.05394 0.459 93.069664 0.459 94.065086 0.545 96.037415 0.275 96.044258 7.605 97.052109 3.774 105.069756 0.446 107.085403 1.661 119.085381 0.634 122.059937 0.387 129.07016 0.355 136.112137 3.171 144.04451 4.048 146.096741 0.716 164.074921 0.758 164.081329 0.575 164.107239 100.0 164.133286 0.573 164.139557 0.735 168.917557 0.733 173.527267 0.284 182.11792 0.816 186.928146 0.384 192.042404 0.42 325.156616 3.746 END IONS BEGIN IONS TITLE=CCMSLIB00010138266 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138266 SCANS=8542 41.03867 0.912 42.033913 9.276 50.015175 0.235 51.02298 1.513 53.038628 0.144 54.046497 0.182 55.054268 7.732 56.049526 2.344 57.033531 0.227 57.069859 1.385 62.015152 0.223 63.022949 1.603 64.030785 0.564 65.038597 16.059999 67.054237 0.278 68.049477 0.218 70.065125 0.302 77.038559 0.901 79.054237 0.175 82.065155 0.279 84.077522 0.336 84.080711 100.0 84.083061 1.431 84.085999 0.648 84.08947 0.4 84.091934 0.259 91.05423 32.338001 91.057289 0.427 92.025665 1.368 95.049149 1.96 105.044739 0.268 110.096443 2.665 112.112076 0.323 125.059715 0.429 135.044067 4.466 135.055267 0.227 149.713318 0.213 149.716492 0.408 149.719864 0.1 170.153152 0.252 173.516571 0.226 173.52037 0.345 173.52243 0.294 173.52449 0.339 184.1698 28.541 184.17923 0.136 196.112305 2.433 296.201599 0.324 367.275787 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010138267 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138267 SCANS=8543 42.033806 1.182 55.05415 1.389 57.069691 1.373 84.080566 100.0 84.086266 2.014 84.08947 1.244 84.091934 0.805 91.054077 13.722 110.096436 3.198 135.044098 1.231 170.153152 0.783 173.516571 0.702 173.52037 1.071 173.524902 0.92 184.169861 57.508999 196.112335 7.185 296.201599 1.008 367.275787 2.964 END IONS BEGIN IONS TITLE=CCMSLIB00010138268 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138268 SCANS=8544 42.033806 1.182 55.05415 1.389 57.069691 1.373 84.080605 100.0 84.086243 2.014 84.089561 1.244 84.091934 0.805 91.054077 13.722 110.096458 3.198 135.044189 1.126 170.153152 0.783 173.516571 0.702 173.524536 0.92 184.170288 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010138269 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138269 SCANS=8545 84.080521 100.0 84.086296 1.961 84.08934 1.554 91.054062 5.091 110.096367 1.848 135.044037 2.077 173.520142 1.229 184.169891 84.363998 196.112411 12.122 END IONS BEGIN IONS TITLE=CCMSLIB00010138270 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138270 SCANS=8546 84.080505 21.386999 135.044098 1.487 173.520523 1.863 173.525284 1.551 184.16983 100.0 196.112106 4.746 296.201599 1.753 367.275787 5.153 END IONS BEGIN IONS TITLE=CCMSLIB00010138271 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138271 SCANS=8547 84.080589 100.0 91.054047 14.318 110.09671 3.279 135.043945 2.298 173.524536 3.102 END IONS BEGIN IONS TITLE=CCMSLIB00010138272 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138272 SCANS=8548 84.080528 100.0 91.0541 7.018 135.043823 4.757 173.520386 3.209 184.169907 79.356003 196.112503 15.292 END IONS BEGIN IONS TITLE=CCMSLIB00010138273 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138273 SCANS=8549 84.08049 28.712999 135.044006 3.331 173.520523 4.388 184.169815 100.0 196.112122 7.401 296.201324 4.129 367.275635 9.287 END IONS BEGIN IONS TITLE=CCMSLIB00010138274 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010138274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138274 SCANS=8550 43.017941 6.009 51.022949 6.188 55.054142 13.684 61.010513 29.25 63.0229 12.462 65.038521 21.990999 67.0541 18.909 76.927803 26.559999 77.038506 7.142 78.923515 11.816 79.021011 62.939999 79.054092 34.067001 81.069786 34.474998 83.048973 28.702 89.038559 15.434 91.054123 55.373001 93.069679 30.690001 95.049034 7.674 95.085228 13.462 102.046364 7.327 105.069862 34.507 107.048836 14.831 107.085426 41.502998 109.064758 60.016998 109.101212 8.997 115.054253 49.589001 117.069717 21.356001 119.08535 18.837 123.116821 10.125 126.046333 8.569 129.069794 22.381001 131.085495 14.152 133.101181 19.367001 135.080399 34.444 141.069794 16.035999 143.085434 15.381 145.101105 15.132 149.714035 16.936001 149.717178 23.573999 150.950592 12.923 157.101669 12.79 159.116592 14.992 171.11647 12.411 172.952866 12.801 173.52095 9.268 173.523087 12.11 173.525406 25.466999 174.948792 15.688 192.960876 13.669 201.032867 13.563 245.190338 57.388 295.20575 13.491 313.217224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138275 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010138275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138275 SCANS=8551 55.054142 13.684 61.010513 29.25 67.054024 18.909 76.927803 26.559999 78.923515 11.816 79.021011 62.939999 79.05397 34.067001 81.069672 34.474998 83.04895 28.702 91.054054 55.373001 93.069679 30.690001 95.085228 13.462 105.069832 34.507 107.048836 14.831 107.085365 29.128 109.064713 60.016998 117.069717 21.356001 119.08535 18.837 129.069794 22.381001 131.085495 14.152 133.101181 19.367001 135.08046 34.444 143.085434 15.381 145.101105 15.132 150.950592 12.923 157.101669 12.79 159.116592 14.992 171.11647 12.411 172.952866 12.801 174.948792 15.688 192.960876 13.669 201.032867 13.563 245.190598 34.287998 295.20575 13.491 313.217224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138276 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010138276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138276 SCANS=8552 55.054142 22.799999 61.010513 48.736 67.054024 31.507 76.927803 44.254002 78.923515 19.687 79.020958 59.566002 79.05397 56.762001 81.069672 57.442001 83.048904 47.823002 91.054054 92.263 93.069702 51.134998 95.085228 22.43 105.069832 57.497002 107.048836 24.711 107.085365 48.533001 109.064766 100.0 117.069717 35.584 119.085281 31.386999 129.069794 37.292 133.100952 19.615 135.080338 34.466 143.085434 25.629 END IONS BEGIN IONS TITLE=CCMSLIB00010138277 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010138277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138277 SCANS=8553 79.021057 100.0 83.049042 27.775999 93.069618 24.285 107.085365 40.188 109.064659 71.561996 119.085464 33.569 131.085495 25.308001 133.101318 34.634998 135.080429 61.597 145.101105 27.061001 150.950592 23.111 157.101669 22.874001 159.116592 26.811001 171.11647 22.195 172.952866 22.893 174.948792 28.055 192.960876 24.445 245.190521 61.318001 313.216888 33.122002 END IONS BEGIN IONS TITLE=CCMSLIB00010138278 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010138278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138278 SCANS=8554 79.020996 62.939999 109.064644 14.562 119.085289 14.026 135.080582 27.215 201.032867 13.563 245.190689 25.596001 295.20575 13.491 313.217285 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138279 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138279 SCANS=8555 41.038612 0.729 42.033886 2.043 43.041706 0.232 44.049519 1.738 44.979385 0.417 50.015121 0.259 51.022953 0.469 53.038593 2.068 54.033836 0.269 55.054226 1.214 56.049473 3.57 57.057293 0.721 58.065075 0.428 61.010601 0.443 63.022907 0.483 65.038544 1.247 66.046371 0.304 67.041618 1.036 67.054184 1.631 68.049408 25.254 68.053482 0.544 68.062042 0.551 69.05722 3.182 69.069824 0.355 70.065063 15.708 71.07296 0.228 74.015045 0.936 75.022865 0.752 76.030701 0.761 77.038528 0.619 78.046341 0.379 79.054169 4.585 80.049423 5.493 81.057259 4.32 81.069832 2.687 82.065048 27.014999 82.070572 0.504 82.076622 0.51 83.072868 35.09 83.078072 0.536 84.080704 2.164 87.022865 0.598 89.038513 0.543 93.069824 0.381 94.065071 2.99 95.049088 1.637 95.072922 0.26 95.085434 0.22 96.080719 23.462 96.083504 0.29 96.093079 1.228 97.088577 1.878 98.01506 1.31 98.096321 2.121 99.022865 0.905 100.030685 0.375 102.046349 0.637 105.044739 0.269 108.080704 0.255 109.010635 2.06 110.015099 0.221 110.096375 7.453 111.022911 0.331 113.038498 0.597 115.054253 0.304 122.015068 0.665 123.022835 0.47 124.030655 0.271 124.11203 19.16 125.038559 0.389 125.119781 12.368 125.130585 0.441 126.046333 1.052 127.054375 0.212 136.021637 0.26 139.054184 0.753 140.049438 0.335 141.069855 0.445 145.064758 0.485 149.704742 0.212 149.70845 0.301 149.713608 0.405 149.715988 0.804 149.719009 0.447 149.727997 0.266 150.046371 0.801 151.054214 0.897 152.062027 10.762 153.057281 0.732 153.069839 2.174 155.06044 0.268 163.05426 0.274 165.069977 0.211 166.065186 1.069 167.073029 3.684 168.080841 3.056 169.06485 1.781 170.060104 0.299 171.026352 0.572 173.029465 0.222 173.516571 0.422 173.523712 0.854 173.526505 0.288 174.0466 0.201 177.057404 0.529 178.065247 3.232 179.060577 0.527 179.073105 7.931 180.076172 0.263 180.080902 25.875999 180.099121 0.428 184.034225 1.189 184.969666 0.832 185.042145 0.519 187.054291 0.38 189.069931 0.479 190.06517 0.504 191.073013 0.316 196.075729 0.632 197.029343 0.239 199.045258 3.677 203.073044 0.362 204.080917 1.269 208.034576 0.302 210.037262 0.778 211.045135 0.673 212.040985 0.39 212.05304 48.062 212.064941 0.28 214.065323 0.278 215.073288 0.319 216.081024 1.023 217.088837 0.961 218.096542 0.327 222.037399 0.579 236.053101 3.278 237.060852 5.42 238.06868 1.265 244.972336 0.998 250.068771 0.738 278.100159 0.503 306.131653 0.88 323.157623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138280 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138280 SCANS=8556 41.038509 0.434 42.033932 0.633 44.049507 1.615 55.054165 0.564 56.049458 3.57 57.057293 0.721 58.065075 0.428 61.010601 0.443 67.041611 0.478 67.054176 0.817 68.0494 25.254 68.053482 0.544 68.062042 0.551 69.057213 3.182 70.065056 15.708 79.054131 0.859 80.049324 0.604 81.069801 1.275 82.065041 27.014999 82.070572 0.504 82.076622 0.51 83.072861 35.09 83.078072 0.536 84.080704 2.164 94.064934 0.537 96.080696 18.733 96.092987 1.228 97.088577 1.878 98.096313 2.121 110.096367 7.453 124.112007 11.605 125.119774 12.368 125.130585 0.441 173.516571 0.422 173.523056 0.854 179.073517 1.281 180.081009 11.386 180.099121 0.428 184.969666 0.832 199.045258 3.677 212.053177 20.115999 236.053238 2.181 237.060928 4.587 238.068665 1.114 244.972336 0.998 250.068771 0.738 278.100159 0.503 306.131653 0.88 323.157623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138281 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138281 SCANS=8557 41.038509 1.488 42.033932 2.17 44.049484 5.534 55.054165 1.932 56.049442 12.231 57.057301 2.471 58.065075 1.466 61.010586 1.495 67.041611 1.638 67.05407 2.799 68.049385 86.519997 68.053482 1.865 68.062042 1.887 69.05719 9.842 70.065033 53.814999 79.054131 2.944 80.049324 2.068 81.069817 4.368 82.065018 92.553001 82.070572 1.727 82.076622 1.747 83.072845 100.0 83.078285 1.836 84.080681 6.336 94.064934 1.841 96.080673 64.18 96.092873 3.252 97.088577 4.974 98.096352 7.268 110.096344 25.534 124.112076 15.389 125.11982 11.593 173.522797 2.925 179.073517 4.388 180.081009 39.007999 180.099121 1.466 184.96936 2.851 199.045303 9.618 212.053253 59.610001 236.053314 7.471 237.060974 6.784 238.068481 2.149 250.068985 1.864 323.155334 1.458 END IONS BEGIN IONS TITLE=CCMSLIB00010138282 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138282 SCANS=8558 82.06469 0.791 83.072502 1.736 96.080421 0.647 124.111633 2.986 125.119362 3.148 173.516571 0.422 199.045319 0.514 212.052719 1.591 244.972336 0.998 323.157623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138283 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138283 SCANS=8559 44.04953 4.335 56.049492 4.848 57.057281 1.383 61.010616 1.262 67.05439 1.201 68.049431 38.048 69.057236 9.069 70.065086 30.923 81.069778 1.628 82.065079 50.409 83.072891 100.0 83.077843 1.379 84.080727 6.166 96.080727 42.362999 96.093079 3.498 97.088577 5.353 98.096146 1.406 110.096397 12.999 124.112083 33.073002 125.119873 35.245998 125.130585 1.258 173.523483 1.431 180.080963 8.261 184.969986 2.203 199.045197 10.479 212.053162 57.327 236.053146 4.628 237.060913 13.072 238.068756 3.174 250.068619 2.102 278.100159 1.434 306.131653 2.509 323.157806 23.290001 END IONS BEGIN IONS TITLE=CCMSLIB00010138284 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138284 SCANS=8560 41.038509 1.888 44.049389 6.539 55.054043 2.45 56.049351 13.705 57.057178 2.49 67.053932 2.46 68.049263 94.177002 68.053482 2.366 69.057106 11.625 70.064919 57.667 79.054123 3.363 80.04921 1.968 81.069633 3.815 82.064888 100.0 82.070572 2.191 82.076569 2.217 83.072746 99.102997 83.078285 2.329 84.080574 6.046 94.064934 2.335 96.080559 66.815002 96.092743 3.179 97.088455 4.626 98.09623 8.296 110.096252 25.346001 124.111938 14.117 125.11969 12.017 179.073471 4.802 180.080994 39.908001 199.045273 10.838 212.053314 63.397999 236.053391 9.478 237.061005 6.154 238.067703 2.197 250.069717 1.927 END IONS BEGIN IONS TITLE=CCMSLIB00010138285 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138285 SCANS=8561 82.06469 0.791 83.072456 1.6 96.080345 0.527 124.111626 2.912 125.119347 3.148 199.045197 0.514 212.052689 1.591 323.157623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138286 PEPMASS=323.158 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=MCE-DRUG NAME=mequitazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138286 SCANS=8562 44.049492 4.392 56.04945 4.947 57.057281 1.582 68.049377 41.252998 69.057175 8.939 70.065025 28.591999 81.069832 1.742 82.064995 48.834 83.072823 100.0 83.077843 1.578 84.08065 6.403 96.080666 42.800999 96.092979 2.805 97.088554 4.97 98.096123 1.609 110.096306 12.78 124.111992 30.944 125.119781 35.497002 125.130585 1.439 180.080856 9.455 199.045151 10.748 212.053116 65.612999 236.053085 5.056 237.060852 14.962 238.068832 3.632 250.068039 2.406 278.100159 1.641 306.131348 2.644 323.157837 26.657 END IONS BEGIN IONS TITLE=CCMSLIB00010138287 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138287 SCANS=8563 41.038647 5.434 43.017883 3.138 43.578758 0.408 53.038605 1.23 55.017803 0.189 55.054192 8.281 57.033432 1.237 57.069798 3.94 65.038528 6.305 67.054092 12.478 68.04924 0.518 69.033318 100.0 69.03714 1.977 69.039856 2.005 69.042015 0.87 69.044525 0.533 71.060249 0.432 72.080841 0.223 80.049446 3.247 85.064629 0.532 86.096222 1.61 91.054138 0.971 92.049355 10.373 92.056229 0.369 95.049004 1.397 103.054001 0.383 107.049049 0.604 108.044273 13.762 110.059914 2.325 113.059395 40.599998 113.067688 0.778 113.073242 0.7 113.107193 0.733 114.114609 0.468 120.055443 0.479 120.080704 3.666 127.123055 0.483 128.062057 0.642 129.069778 3.041 131.085373 0.649 144.080719 0.513 146.096329 1.512 149.715652 1.476 149.718048 0.705 156.011383 20.315001 158.096771 0.546 164.106796 1.518 172.075729 0.239 173.515625 0.473 173.520325 0.677 173.524399 0.861 173.527191 0.78 173.531143 0.507 189.102219 0.685 200.143127 0.631 202.15921 0.916 241.10051 8.906 245.164902 2.148 392.20047 21.893999 END IONS BEGIN IONS TITLE=CCMSLIB00010138288 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138288 SCANS=8564 43.017712 0.417 43.578758 0.408 55.054039 3.489 57.033298 0.657 57.069683 3.94 65.038361 2.42 67.053993 12.478 68.04924 0.518 69.033241 100.0 69.037514 1.977 69.039856 2.005 69.042015 0.87 69.044525 0.533 71.060249 0.432 85.06459 0.532 86.09613 1.61 91.054077 0.971 92.049225 9.946 92.056229 0.369 95.048965 1.397 103.054001 0.383 107.049049 0.604 108.044205 13.762 110.059883 2.325 113.059387 40.599998 113.067688 0.778 113.073242 0.7 113.107193 0.733 114.114609 0.468 120.055443 0.479 120.080704 3.666 127.123055 0.483 129.069748 3.041 131.08519 0.38 144.080719 0.513 146.096359 1.512 156.011368 20.315001 158.096771 0.546 164.106796 1.518 173.515625 0.473 173.520325 0.677 173.523712 0.861 173.527206 0.78 173.531143 0.507 200.143127 0.631 202.159241 0.916 241.10051 8.906 245.164856 2.148 392.20047 21.893999 END IONS BEGIN IONS TITLE=CCMSLIB00010138289 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138289 SCANS=8565 43.017712 0.417 55.054039 3.489 57.033298 0.657 57.069683 3.94 65.038361 2.42 67.053986 12.478 68.04924 0.518 69.033234 100.0 69.037598 1.977 69.040009 2.005 69.042015 0.87 69.044525 0.533 71.060249 0.432 85.06459 0.532 86.09613 1.61 91.054077 0.971 92.049225 9.946 92.056229 0.369 95.04892 1.397 103.054001 0.383 107.049049 0.604 108.044205 13.762 110.059883 2.325 113.059547 2.411 113.107269 0.563 114.114609 0.468 120.055443 0.479 120.080681 3.666 127.123055 0.483 129.069748 3.041 131.08519 0.38 144.080719 0.513 146.096405 1.512 156.011429 20.315001 158.096771 0.546 173.527206 0.78 173.531143 0.507 202.159424 0.916 END IONS BEGIN IONS TITLE=CCMSLIB00010138290 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138290 SCANS=8566 43.578758 0.833 67.053879 2.643 69.033096 100.0 69.037506 3.363 69.039604 2.504 113.059204 82.907997 113.068108 1.589 113.073242 1.429 156.01088 3.211 164.106796 0.967 173.515625 0.967 173.523712 1.758 241.100311 7.081 245.164642 3.349 392.200562 44.709 END IONS BEGIN IONS TITLE=CCMSLIB00010138291 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138291 SCANS=8567 67.0541 3.187 69.033356 100.0 69.037315 1.216 95.049049 1.046 113.05957 61.078999 113.067184 0.981 113.10714 1.106 120.080788 1.219 146.096207 0.764 156.011307 9.305 164.106796 2.289 173.520325 1.021 200.143127 0.952 202.159027 1.211 241.100586 13.434 245.165009 3.24 392.200348 22.118 END IONS BEGIN IONS TITLE=CCMSLIB00010138292 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138292 SCANS=8568 43.017712 0.417 55.054024 3.489 57.033298 0.657 57.069672 3.94 65.038345 2.42 67.05397 12.478 68.04924 0.518 69.033226 100.0 69.037575 1.977 69.040001 2.005 69.042015 0.87 69.044525 0.533 71.060249 0.432 85.06459 0.532 86.096153 1.61 91.054077 0.971 92.049217 9.946 92.056229 0.369 95.04892 1.397 103.054001 0.383 108.044182 13.762 110.059837 2.325 113.059525 2.411 113.107269 0.563 114.114609 0.468 120.055443 0.479 120.080681 3.666 127.123055 0.483 129.069748 3.041 131.08519 0.38 144.080719 0.513 146.096405 1.512 156.011398 20.315001 158.096771 0.546 173.527206 0.78 202.159424 0.916 END IONS BEGIN IONS TITLE=CCMSLIB00010138293 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138293 SCANS=8569 43.578758 0.833 67.053864 2.643 69.033096 100.0 69.037506 3.363 69.039619 2.504 113.059204 82.907997 113.068108 1.589 113.073242 1.429 156.010956 3.211 164.106796 0.967 173.523712 1.758 241.100372 7.081 245.164536 3.349 392.200562 44.709 END IONS BEGIN IONS TITLE=CCMSLIB00010138294 PEPMASS=548.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Darunavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 INCHIAUX=CJBJHOAVZSMMDJ-HEXNFIEUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138294 SCANS=8570 67.054146 3.187 69.033386 100.0 69.037209 1.216 95.049049 1.046 113.059578 61.078999 113.067184 0.981 113.107185 1.106 120.080788 1.219 146.096207 0.764 156.011292 9.305 164.106842 2.289 200.143127 0.952 202.159027 1.211 241.100449 13.434 245.164886 3.24 392.199982 22.118 END IONS BEGIN IONS TITLE=CCMSLIB00010138300 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=MCE-DRUG NAME="3,6-Diamino-10-methylacridinium" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1c2cc(N)ccc2cc2c1cc(N)cc2 INCHI=InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 INCHIAUX=XSIOKTWDEOJMGG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138300 SCANS=8576 45.521084 0.232 51.022949 0.403 51.939976 0.278 52.273895 0.144 52.9478 0.175 53.038605 0.119 61.010715 0.217 62.018253 0.563 63.022903 0.759 65.038544 0.143 67.934837 0.275 68.94265 1.637 74.01506 0.214 75.022873 0.533 76.030685 0.164 77.038521 1.47 78.033791 0.236 78.046364 0.144 79.021103 0.401 86.015045 0.199 87.022865 0.755 88.018166 0.1 88.030754 0.098 89.038551 0.442 91.054199 0.445 95.049103 1.894 96.044365 0.237 96.937569 2.108 98.01503 0.28 99.022865 0.372 100.018166 0.103 101.038574 0.326 102.046371 0.232 103.054176 0.254 104.049469 0.14 105.044662 0.217 110.015144 0.101 111.022873 0.256 113.038551 0.482 114.033775 0.254 114.046349 0.1 114.94809 0.924 115.054199 0.346 117.057251 0.302 117.069885 0.172 119.049126 0.723 125.038528 0.461 126.046364 1.181 127.054199 3.026 127.05703 0.104 128.049438 2.74 128.062012 0.663 129.044647 0.573 129.057266 2.345 130.065109 3.488 131.060379 0.091 132.958725 0.686 137.038544 1.185 138.033829 0.211 138.046417 1.042 139.054199 0.788 140.049469 0.825 141.057297 0.335 142.052414 0.167 143.049179 0.131 145.064789 4.079 146.060028 1.138 149.706039 0.159 149.714294 0.356 149.716187 0.427 149.721481 0.249 149.729401 0.116 151.054184 0.118 152.049454 0.667 152.061844 0.125 153.044739 0.245 153.057312 1.348 153.069794 0.099 154.065079 22.964001 154.068954 0.104 154.072449 0.159 154.946716 0.293 155.060333 1.746 155.072891 3.639 155.974518 0.895 156.056992 0.12 156.080811 0.333 156.982513 0.378 163.05423 0.221 164.0495 4.173 165.057373 3.848 166.052567 0.161 166.065201 1.133 167.073059 0.498 169.064804 0.179 170.06012 0.515 173.5242 0.191 177.057388 0.167 177.956436 0.462 178.065277 0.377 179.060501 1.304 179.07283 0.174 180.068344 0.778 180.081039 0.335 181.06662 0.13 181.07608 37.636002 181.085571 0.28 181.088364 0.111 182.068817 0.203 182.071594 0.236 182.074326 0.668 182.076508 0.51 182.083923 100.0 182.093399 0.642 182.09613 0.202 182.101883 0.198 183.068008 0.19 183.091751 0.379 188.049454 0.156 189.057312 0.151 190.06517 0.572 191.060379 0.632 191.073013 0.388 192.068253 1.012 193.076065 1.686 194.083893 0.586 195.091721 1.672 200.972183 0.503 205.076172 0.684 206.071548 0.138 206.084122 1.067 207.079239 0.669 207.091827 4.151 208.087021 1.466 208.099579 0.355 209.070953 0.105 209.079865 0.134 209.083191 0.384 209.085449 0.29 209.094849 66.276001 209.103912 0.371 209.106522 0.447 209.113159 0.112 224.067261 0.275 224.093124 0.2 224.118393 46.618 END IONS BEGIN IONS TITLE=CCMSLIB00010138301 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=MCE-DRUG NAME="3,6-Diamino-10-methylacridinium" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1c2cc(N)ccc2cc2c1cc(N)cc2 INCHI=InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 INCHIAUX=XSIOKTWDEOJMGG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138301 SCANS=8577 51.939987 0.563 61.010715 0.466 62.018253 1.208 67.934853 0.458 79.021103 0.86 96.93763 0.744 114.948067 1.227 132.958694 1.472 149.721237 0.535 154.946716 0.629 155.974518 1.921 156.982513 0.812 177.956436 0.991 180.081451 0.471 181.076157 1.092 182.084 49.591999 192.068588 0.588 193.076004 1.249 195.091629 1.19 200.972183 1.078 206.084641 0.577 207.091888 2.563 208.086731 0.682 209.09494 42.452999 224.067261 0.591 224.093124 0.43 224.118393 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138302 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=MCE-DRUG NAME="3,6-Diamino-10-methylacridinium" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1c2cc(N)ccc2cc2c1cc(N)cc2 INCHI=InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 INCHIAUX=XSIOKTWDEOJMGG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138302 SCANS=8578 51.939987 1.135 61.010715 0.94 62.018555 0.934 67.934853 0.923 79.021103 1.734 96.93763 1.501 114.948067 2.474 132.958694 2.969 180.081451 0.951 181.076157 2.203 182.084 100.0 192.068588 1.186 193.076004 2.518 195.091629 2.399 206.084641 1.164 207.091888 5.169 208.086731 1.376 209.094955 85.603996 224.093124 0.867 224.118454 24.804001 END IONS BEGIN IONS TITLE=CCMSLIB00010138303 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=MCE-DRUG NAME="3,6-Diamino-10-methylacridinium" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1c2cc(N)ccc2cc2c1cc(N)cc2 INCHI=InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 INCHIAUX=XSIOKTWDEOJMGG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138303 SCANS=8579 62.018139 1.208 149.721237 0.535 154.946716 0.629 155.974518 1.921 156.982513 0.812 177.956436 0.991 200.972183 1.078 209.094421 0.58 224.067261 0.591 224.118393 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138304 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=MCE-DRUG NAME="3,6-Diamino-10-methylacridinium" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1c2cc(N)ccc2cc2c1cc(N)cc2 INCHI=InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 INCHIAUX=XSIOKTWDEOJMGG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138304 SCANS=8580 51.939964 1.135 79.021065 1.734 96.937622 1.264 114.94809 2.474 132.95874 2.832 180.081451 0.951 181.07605 2.15 182.084061 100.0 192.068481 1.186 193.075928 2.518 195.091934 1.838 206.084747 1.164 207.091919 5.169 208.086121 1.04 209.095016 85.603996 224.118546 24.804001 END IONS BEGIN IONS TITLE=CCMSLIB00010138305 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138305 SCANS=8581 41.038681 0.154 42.010105 0.055 42.033886 0.768 43.017895 0.51 43.054367 0.062 44.013149 29.068001 44.01527 0.408 44.017563 0.141 44.049534 1.399 46.065071 0.814 50.015133 0.704 50.539848 0.043 51.022953 3.531 52.030777 0.227 53.013485 0.204 53.038601 0.528 53.997559 0.042 55.054234 0.241 56.049473 0.353 56.964653 0.973 57.536518 0.166 57.539307 0.216 58.065193 0.135 62.015156 0.042 63.0229 0.21 65.038544 0.677 67.054253 0.049 68.049446 0.338 69.033676 0.045 69.06987 0.128 70.028801 0.062 70.065079 0.348 72.041397 0.081 72.044342 54.310001 72.046631 0.172 72.047638 0.542 72.051399 0.4 72.053421 0.26 72.080719 6.908 74.015053 0.412 74.096359 11.004 74.100288 0.205 74.103706 0.143 75.022888 0.359 76.030693 0.819 77.038536 3.938 78.046356 2.802 79.054153 0.433 81.033524 0.132 81.057335 0.062 81.069908 0.161 82.028816 0.048 82.065208 0.096 84.080864 0.097 84.959427 0.166 86.096458 0.1 87.022919 0.101 89.038544 0.093 90.054642 0.179 90.903214 0.156 91.049988 0.051 91.054214 21.724001 91.057373 0.161 91.060287 0.095 94.065308 0.062 95.049095 4.154 96.04438 0.659 96.080719 0.403 98.015015 0.07 98.096504 0.11 98.975136 0.198 99.022911 0.136 100.071274 0.137 100.075668 62.619999 100.078697 0.819 100.081703 0.407 100.087669 0.279 100.090858 0.238 100.112122 0.203 101.038574 0.25 102.046349 5.303 103.054214 3.389 104.049454 3.155 105.033455 0.345 105.044693 0.588 105.069855 0.682 106.065292 0.121 107.085464 0.555 110.060272 0.057 110.096748 0.051 112.112091 0.808 114.032928 0.142 115.05426 2.038 116.06208 2.954 116.985977 0.106 117.05732 0.154 117.069901 2.996 118.065178 0.08 119.049126 0.454 119.085503 0.123 120.081001 0.057 123.038445 0.179 124.075699 1.517 124.112045 0.088 125.038834 0.05 126.046379 1.496 127.05423 3.58 128.049789 0.076 128.056488 0.232 128.062027 44.813 128.064194 0.5 128.067657 0.306 128.071014 0.092 128.985733 0.098 129.044678 0.301 129.057907 0.048 129.060852 0.061 129.064133 0.247 129.069839 49.819 129.072342 0.644 129.075333 0.385 129.079239 0.217 129.092331 0.143 130.06517 0.839 130.077744 0.181 131.049133 0.05 131.073013 0.078 131.085541 16.431 131.090012 0.184 131.094025 0.091 132.044479 0.043 132.080811 0.36 133.064896 0.112 134.096558 0.061 135.080444 0.821 139.05426 0.135 141.069946 0.469 142.04129 0.047 142.077759 0.319 143.073135 0.381 143.085571 0.105 144.056961 0.187 144.080841 0.643 144.093399 0.055 145.064926 5.696 145.088501 0.109 146.060165 0.115 146.09642 0.237 148.112183 0.239 149.713684 0.087 149.716446 0.214 152.107101 0.365 154.065216 0.323 155.049301 0.264 155.060455 2.093 156.04361 0.227 156.057205 0.045 156.080902 0.425 157.064865 5.214 157.088638 0.315 157.101257 0.339 158.060257 0.131 158.096558 1.081 158.995575 0.092 159.00679 0.062 159.067917 0.042 159.080566 0.911 159.10434 0.08 159.116882 0.249 160.046524 0.311 160.075821 0.122 160.112198 0.083 161.083801 0.061 167.073105 0.064 168.081039 0.141 168.917358 0.058 169.051697 1.476 169.088882 0.042 170.096466 0.058 172.075912 1.29 172.112289 0.355 173.083771 0.129 173.120163 0.073 173.524216 0.099 174.091599 0.658 174.12796 0.519 176.107178 0.062 178.057053 0.429 182.096863 0.07 184.112473 0.122 185.096329 0.083 186.091599 0.417 186.128036 0.5 187.099396 0.124 187.135635 0.068 188.107254 0.044 188.143661 0.056 200.107254 1.67 200.143707 0.046 201.115036 1.214 202.122879 1.578 202.15918 11.733 202.17041 0.079 212.143707 0.134 214.074753 0.106 214.122986 0.149 215.131042 0.079 227.083237 0.335 230.09938 0.566 230.121735 0.044 230.125198 0.048 230.132919 0.098 230.136765 0.294 230.140869 0.637 230.14357 0.775 230.148972 0.999 230.154205 100.0 230.171799 0.142 230.175461 0.137 230.208466 0.501 230.214417 0.045 236.087906 0.281 247.180771 3.4 END IONS BEGIN IONS TITLE=CCMSLIB00010138306 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138306 SCANS=8582 42.033768 0.481 43.017776 0.289 44.013035 15.772 44.01527 0.485 44.017563 0.168 44.049416 0.735 46.065041 0.967 53.038471 0.33 55.054073 0.144 56.049339 0.275 56.964622 1.156 57.536518 0.197 57.540112 0.175 68.049301 0.276 70.064896 0.174 72.044205 29.791 72.048653 0.644 72.051399 0.476 72.053421 0.308 72.08062 2.893 74.096313 13.074 74.100769 0.244 74.103706 0.17 79.054008 0.458 84.959427 0.197 90.054642 0.213 91.054031 9.779 91.060287 0.113 95.048927 0.16 96.044167 0.31 96.080475 0.246 98.975098 0.235 100.075615 32.353001 100.082222 0.484 100.087669 0.331 100.090858 0.283 103.054062 1.951 104.049347 0.9 105.033302 0.237 105.069679 0.569 106.065331 0.144 107.085464 0.66 112.111992 0.32 114.032928 0.169 115.054108 0.686 116.061905 1.31 116.985977 0.126 117.069778 1.318 119.085503 0.146 123.038422 0.213 124.07547 0.469 127.054192 0.386 128.06192 9.98 128.071121 0.11 128.985733 0.116 129.069763 21.889 129.079056 0.258 129.092331 0.17 130.065109 0.312 130.077652 0.143 131.08548 6.787 131.094818 0.108 132.080826 0.294 133.064911 0.128 135.080444 0.976 141.069885 0.255 142.07756 0.216 143.073288 0.133 144.056763 0.129 144.080765 0.275 145.064819 1.897 145.08844 0.13 146.096405 0.282 155.060349 0.805 156.04361 0.27 156.080872 0.272 157.064865 1.73 157.088394 0.171 158.096573 0.644 158.995575 0.109 159.080627 0.371 159.116638 0.136 160.046524 0.369 169.051697 1.754 172.075851 0.4 172.11232 0.246 174.091599 0.782 174.128189 0.177 178.057053 0.51 186.091553 0.301 186.128189 0.14 200.107224 0.89 201.114563 0.17 202.123199 0.234 202.159195 2.438 214.074753 0.126 227.083237 0.398 230.09938 0.673 230.15416 100.0 230.208466 0.595 236.087906 0.334 247.180771 4.039 END IONS BEGIN IONS TITLE=CCMSLIB00010138307 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138307 SCANS=8583 42.033768 1.613 43.017776 0.97 44.013027 52.944 44.01527 1.628 44.017563 0.564 44.049416 2.469 46.065041 3.246 53.038471 1.108 55.054073 0.482 56.049339 0.922 56.964622 3.88 68.049301 0.926 70.064896 0.585 72.044182 100.0 72.048653 2.16 72.051399 1.596 72.053421 1.035 72.080551 9.711 74.096222 36.212002 74.10096 0.819 74.103706 0.57 79.054008 1.536 84.959427 0.661 90.054642 0.714 91.054031 32.825001 91.060287 0.38 95.048927 0.537 96.044167 1.04 96.080475 0.826 98.975098 0.79 100.0755 23.771999 100.082748 0.42 103.054062 6.547 104.049347 3.021 105.033302 0.794 105.069679 1.911 106.065331 0.484 107.085403 2.214 112.111954 1.074 114.032928 0.568 115.054108 2.301 116.061905 4.396 116.985977 0.424 117.069771 4.423 119.085503 0.489 123.038422 0.716 124.07547 1.575 127.054192 1.295 128.06192 33.499001 128.071121 0.368 128.985733 0.39 129.069733 73.476997 129.079056 0.865 129.092331 0.57 130.065109 1.048 130.077652 0.481 131.085464 22.781 131.094818 0.362 132.080826 0.988 133.064911 0.43 141.069885 0.855 142.07756 0.725 143.073288 0.448 144.056763 0.433 144.080765 0.922 145.064819 6.366 145.08844 0.435 146.09642 0.946 155.060349 2.702 156.080872 0.912 157.064789 1.104 157.088394 0.575 158.096573 2.16 159.080811 0.394 172.075851 1.343 172.11232 0.825 174.128189 0.594 186.091553 1.009 200.107224 2.988 201.114563 0.571 202.159363 3.962 END IONS BEGIN IONS TITLE=CCMSLIB00010138308 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138308 SCANS=8584 44.013165 0.275 57.536469 0.197 57.540112 0.175 72.044342 1.647 72.080704 0.935 74.096344 13.074 74.100739 0.232 100.075623 24.752001 100.082085 0.484 100.087677 0.295 100.090759 0.191 112.11187 0.158 129.069946 1.327 131.085587 0.682 135.080521 0.37 157.064865 0.809 159.080536 0.22 160.046448 0.369 169.051773 1.754 174.091614 0.782 178.057205 0.51 202.15921 1.861 214.074753 0.126 227.083145 0.398 230.09938 0.673 230.154221 100.0 230.208542 0.595 236.087906 0.334 247.180801 4.039 END IONS BEGIN IONS TITLE=CCMSLIB00010138309 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138309 SCANS=8585 44.013176 0.84 57.536602 0.206 72.044334 5.313 72.080711 2.432 74.096359 19.799 74.100525 0.271 100.075638 56.317001 100.087669 0.577 100.090927 0.493 107.085655 0.355 112.112106 0.466 117.069832 0.48 129.069855 5.328 131.085541 2.23 135.080414 1.699 146.09639 0.212 156.04361 0.469 157.06488 3.012 158.995575 0.189 159.080612 0.645 159.116638 0.236 160.046631 0.424 169.051605 2.13 174.091568 1.185 178.056854 0.652 186.128189 0.244 202.123199 0.408 202.159103 4.244 227.083527 0.198 230.154083 100.0 230.208328 0.616 247.180511 0.934 END IONS BEGIN IONS TITLE=CCMSLIB00010138310 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138310 SCANS=8586 42.033768 1.613 43.017776 0.97 44.013027 52.944 44.01527 1.628 44.016369 1.083 44.017563 0.564 44.049416 2.469 46.065041 3.246 53.038471 1.108 55.054073 0.482 56.049339 0.922 56.964622 3.88 68.049301 0.926 70.064896 0.585 72.044182 100.0 72.048653 2.16 72.051399 1.596 72.053421 1.035 72.080551 9.711 74.096222 36.212002 74.10096 0.819 74.103706 0.57 79.054008 1.536 84.959427 0.661 90.054642 0.714 91.054031 32.825001 91.060287 0.38 95.048927 0.537 96.044167 1.04 96.080475 0.826 98.975098 0.79 100.0755 23.771999 100.082748 0.42 103.054062 6.547 104.049347 3.021 105.033302 0.794 105.069679 1.911 106.065331 0.484 107.085403 2.214 112.111954 1.074 114.032928 0.568 115.054108 2.301 116.061905 4.396 116.985977 0.424 117.069771 4.423 119.085503 0.489 123.038422 0.716 124.07547 1.575 127.054192 1.295 128.06192 33.499001 128.071121 0.368 128.985733 0.39 129.069733 73.476997 129.079056 0.865 129.092331 0.57 130.065109 1.048 130.077652 0.481 131.085464 22.781 131.094818 0.362 132.080826 0.988 133.064911 0.43 141.069885 0.855 142.07756 0.725 143.073288 0.448 144.056763 0.433 144.080765 0.922 145.064819 6.366 145.08844 0.435 146.09642 0.946 155.060349 2.702 156.080872 0.912 157.064789 1.104 157.088394 0.575 158.096573 2.16 159.080811 0.394 172.075851 1.343 172.11232 0.825 174.128189 0.594 186.091553 1.009 200.107224 2.988 201.114563 0.571 202.159363 3.962 END IONS BEGIN IONS TITLE=CCMSLIB00010138311 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138311 SCANS=8587 44.013165 0.275 57.536469 0.197 57.540112 0.175 72.044342 1.647 72.080704 0.935 74.096352 13.074 74.100739 0.232 100.075638 24.752001 100.082085 0.484 100.087677 0.295 100.090759 0.191 112.11187 0.158 129.069946 1.327 131.085587 0.682 135.080521 0.37 157.064865 0.809 159.080536 0.22 160.046448 0.369 169.051773 1.754 174.091614 0.782 178.057205 0.51 202.15921 1.861 214.074753 0.126 227.083145 0.398 230.09938 0.673 230.154221 100.0 230.208542 0.595 236.087906 0.334 247.180847 4.039 END IONS BEGIN IONS TITLE=CCMSLIB00010138312 PEPMASS=247.18 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=MCE-DRUG NAME=Levomilnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 INCHIAUX=GJJFMKBJSRMPLA-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138312 SCANS=8588 44.013176 0.84 57.536602 0.206 72.04435 5.313 72.080711 2.432 74.096375 19.799 74.100525 0.271 100.075653 56.317001 100.087669 0.577 100.090927 0.493 107.085655 0.355 112.112106 0.466 117.069832 0.48 129.06987 5.328 131.085541 2.23 135.080414 1.699 146.09639 0.212 156.04361 0.469 157.06488 3.012 158.995575 0.189 159.080612 0.645 159.116638 0.236 160.046631 0.424 169.051605 2.13 174.091568 1.185 178.056854 0.652 186.128189 0.244 202.123199 0.408 202.159103 4.244 227.083527 0.198 230.154083 100.0 230.208328 0.616 247.180511 0.934 END IONS BEGIN IONS TITLE=CCMSLIB00010138313 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138313 SCANS=8589 41.038658 2.762 44.049576 1.016 45.033546 2.196 51.022968 0.516 52.030792 0.146 53.002213 0.235 56.049515 0.678 58.065128 3.126 61.775158 0.221 67.054276 0.377 69.069855 7.77 69.074295 0.242 70.065216 0.265 72.080757 2.666 74.015083 0.159 74.060036 0.349 75.022873 0.938 76.03067 0.661 77.038498 0.288 78.046349 0.603 84.08075 0.693 86.09642 0.608 88.07579 0.445 89.038498 0.325 90.091316 1.929 91.054169 0.391 95.04908 0.332 98.096413 1.493 101.038544 0.271 102.046349 2.107 102.091309 14.914 103.041626 0.204 104.049339 0.136 105.057198 0.324 112.111961 0.112 114.127831 0.502 115.054161 0.679 116.049416 0.799 117.057228 1.706 118.052505 0.118 119.049103 0.48 126.033737 0.114 127.041603 0.451 128.049423 2.94 129.01004 0.343 129.044678 0.524 129.057236 9.598 129.059647 0.124 130.122543 0.125 132.044312 0.18 133.0522 0.445 134.059998 0.412 136.007401 0.332 138.010483 0.565 139.005676 0.239 140.049423 0.311 140.14325 0.104 142.065048 0.185 143.060333 1.072 143.072906 0.468 144.068146 4.286 146.059967 0.375 149.705566 0.199 149.712494 0.299 149.714294 0.366 149.716095 0.532 149.71936 0.318 149.725891 0.234 149.73259 0.143 151.018311 0.64 152.026199 0.131 154.039963 0.229 155.060318 5.402 156.06813 15.574 157.076035 0.163 158.14621 0.222 158.153961 36.040001 160.039368 0.115 161.047134 0.112 162.010513 0.972 163.005859 0.273 163.018356 4.148 164.00087 0.155 164.02623 1.715 166.065277 0.167 167.060364 0.388 168.068268 0.992 169.07605 0.54 170.083939 0.175 173.520477 0.27 173.521927 0.141 173.524292 0.318 177.034119 2.011 178.029358 5.18 178.041885 2.846 179.027969 0.164 179.03717 23.323999 179.046463 0.129 188.026382 0.128 189.021454 0.538 190.029282 2.68 190.041855 0.352 191.026794 0.259 191.029099 0.197 191.037109 34.377998 191.047546 0.183 192.045029 1.28 195.008148 0.138 203.037109 3.608 204.045013 0.361 205.052933 8.43 206.060669 0.306 217.052917 0.423 219.068787 0.113 231.068741 0.109 232.076324 0.145 247.039551 0.398 247.080505 0.276 247.084702 0.592 247.087814 0.593 247.099823 100.0 247.111481 0.379 247.114899 0.658 247.128693 0.213 247.15921 0.344 336.183929 16.936001 END IONS BEGIN IONS TITLE=CCMSLIB00010138314 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138314 SCANS=8590 41.038715 1.478 44.049629 1.794 45.033615 1.906 53.002213 0.441 56.049595 0.867 58.065147 4.837 67.054344 0.707 69.06987 14.551 69.074295 0.454 70.065247 0.497 72.08078 4.992 74.060104 0.61 84.080757 1.298 86.096458 1.138 88.075882 0.834 90.091339 3.613 98.096474 1.491 102.091362 27.929001 114.127937 0.939 144.068314 0.61 155.060684 1.071 156.068344 4.347 158.154037 35.786999 163.018295 0.632 164.026352 3.212 173.519836 0.505 177.034271 0.556 178.029465 1.159 179.03743 38.207001 191.037369 23.888 192.045364 0.988 203.037338 0.76 205.053162 7.159 247.039551 0.745 247.099976 100.0 247.128693 0.4 247.15921 0.645 336.183929 31.715 END IONS BEGIN IONS TITLE=CCMSLIB00010138315 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138315 SCANS=8591 41.038715 3.869 44.049629 4.694 45.033615 4.989 53.002213 1.154 56.049595 2.269 58.065147 12.661 67.054344 1.85 69.069878 38.084 69.074295 1.187 70.065247 1.301 72.08078 13.066 74.060104 1.596 84.080856 2.283 86.096489 2.978 88.075882 2.183 90.091339 9.456 98.096474 3.902 102.091377 73.098999 114.127937 2.458 144.068314 1.596 155.060684 2.803 156.068344 11.378 158.154175 20.716999 163.018295 1.655 164.026428 8.408 177.034271 1.456 178.029465 3.032 179.03743 100.0 191.037369 62.522999 192.045364 2.586 203.037338 1.989 205.053162 18.737 247.100189 50.835999 END IONS BEGIN IONS TITLE=CCMSLIB00010138316 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138316 SCANS=8592 69.069809 2.193 84.080757 1.298 86.096291 0.598 90.091309 2.386 102.09124 4.707 158.154007 35.786999 164.026184 2.133 173.519806 0.464 179.037338 3.552 191.037338 2.602 247.039551 0.745 247.099991 100.0 247.15921 0.645 336.184143 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010138317 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138317 SCANS=8593 84.08062 1.24 86.096581 1.066 90.091385 2.283 158.154022 22.173 164.026398 2.124 173.519852 0.906 247.099854 100.0 247.128693 0.716 336.183868 56.834999 END IONS BEGIN IONS TITLE=CCMSLIB00010138318 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138318 SCANS=8594 41.038715 3.869 44.049629 4.694 45.033615 4.989 53.002213 1.154 56.049595 2.269 58.065208 12.661 67.054344 1.85 69.069923 38.084 69.074295 1.187 70.065247 1.301 72.080833 13.066 74.060104 1.596 84.080856 2.283 86.096489 2.978 88.075882 2.183 90.091423 9.456 98.096474 3.902 102.091431 73.098999 114.127937 2.458 144.068314 1.596 155.060684 2.803 156.068298 11.378 158.154236 20.716999 163.018295 1.655 164.026443 8.408 177.034271 1.456 178.029465 3.032 179.037445 100.0 191.037399 62.522999 192.045364 2.586 203.037338 1.989 205.053146 18.737 247.100128 50.835999 END IONS BEGIN IONS TITLE=CCMSLIB00010138319 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138319 SCANS=8595 69.069809 2.193 84.080757 1.298 86.096291 0.598 90.091362 2.386 102.091286 4.707 158.154053 35.786999 164.026245 2.133 173.519806 0.464 179.037384 3.552 191.037415 2.602 247.039551 0.745 247.099991 100.0 247.15921 0.645 336.184052 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010138320 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hydroxychloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138320 SCANS=8596 84.08062 1.24 86.096581 1.066 90.091385 2.283 158.154068 22.173 164.026398 2.124 247.099869 100.0 336.183838 56.834999 END IONS BEGIN IONS TITLE=CCMSLIB00010138331 PEPMASS=184.06 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=MCE-DRUG NAME="3,5-Dihydroxyphenylglycine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(C(=O)O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) INCHIAUX=HOOWCUZPEFNHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138331 SCANS=8607 44.979336 4.925 45.987148 3.931 46.994965 18.639999 54.937485 8.853 55.054241 3.293 55.934387 5.96 61.010593 15.309 62.018379 34.014 62.989819 10.514 63.997707 3.756 65.038528 77.876999 68.997086 2.853 70.957771 11.18 71.929253 2.758 71.940163 3.204 72.937042 25.506001 79.021027 42.895 83.049095 3.244 87.906395 4.312 88.91423 1.923 88.968224 3.849 90.947487 6.777 93.033447 15.529 97.028458 1.502 102.929832 3.65 105.916954 1.526 105.980927 4.123 106.975807 3.471 107.474281 1.576 108.548996 1.422 111.043983 100.0 114.487564 5.676 114.986008 26.739 115.47731 1.307 115.486496 2.56 115.98114 16.073 116.479576 5.617 116.909103 7.747 116.978958 1.855 117.474686 1.535 117.916992 1.679 118.924736 1.255 120.94043 4.045 121.039536 4.653 123.492813 18.533001 123.554253 1.533 123.991295 35.001999 124.491524 4.362 125.015221 1.125 125.023239 2.865 126.494453 2.478 132.95134 3.405 133.922882 2.284 134.919693 17.062 134.930634 2.195 135.927536 3.619 137.475998 17.080999 138.055008 5.847 139.038925 21.214001 144.489548 3.059 144.987717 49.762001 145.488754 6.078 145.982849 2.659 146.481354 11.944 149.023254 3.275 149.716003 4.143 149.719391 4.125 149.943207 1.141 149.954147 3.682 150.951019 20.951 152.930099 3.669 152.941238 1.704 153.494568 6.87 153.938217 1.184 153.993668 3.749 167.033905 82.116997 167.953842 5.759 168.961746 16.396999 173.523834 2.019 184.060638 3.762 185.964661 3.11 END IONS BEGIN IONS TITLE=CCMSLIB00010138332 PEPMASS=184.06 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=MCE-DRUG NAME="3,5-Dihydroxyphenylglycine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(C(=O)O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) INCHIAUX=HOOWCUZPEFNHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138332 SCANS=8608 44.979252 4.743 45.987034 5.715 46.994858 28.892 55.934357 3.989 61.010452 8.013 62.018223 35.666 62.989666 10.997 65.038315 9.117 70.957642 8.417 72.936874 12.341 79.020912 66.486 88.968224 5.966 90.947319 10.504 105.980934 6.39 111.043907 14.142 114.487457 8.333 114.985962 41.445 115.486496 3.967 115.981049 5.068 116.908989 6.586 123.492767 28.725 123.991272 54.251999 124.491966 6.76 126.494453 3.841 134.919693 11.976 137.475983 26.476 138.055008 9.063 139.038986 7.094 144.489548 4.741 144.987717 77.128998 145.488754 9.421 145.982849 4.122 146.481354 18.513 149.719391 6.393 149.954208 5.708 150.951035 32.473 152.930023 5.687 153.494568 10.648 153.993668 5.81 167.033966 100.0 167.953827 4.55 168.961823 25.415001 184.060638 5.831 185.964996 4.821 END IONS BEGIN IONS TITLE=CCMSLIB00010138333 PEPMASS=184.06 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=MCE-DRUG NAME="3,5-Dihydroxyphenylglycine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(C(=O)O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) INCHIAUX=HOOWCUZPEFNHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138333 SCANS=8609 44.979252 13.299 45.987034 16.021999 46.994858 81.005997 55.934357 11.186 61.010452 22.465 62.018253 100.0 62.989666 30.832001 65.038315 25.561001 70.957642 23.598 72.936874 34.602001 88.968224 16.726 90.947319 29.450001 111.0439 36.483002 115.980698 14.211 116.908989 18.465 134.919647 33.578999 149.719391 17.924999 152.930023 15.944 END IONS BEGIN IONS TITLE=CCMSLIB00010138334 PEPMASS=184.06 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=MCE-DRUG NAME="3,5-Dihydroxyphenylglycine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(C(=O)O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) INCHIAUX=HOOWCUZPEFNHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138334 SCANS=8610 62.018208 27.395 79.020912 74.515999 105.980698 5.925 111.043861 15.85 114.48735 9.339 114.985954 46.450001 115.486496 4.447 115.981499 4.399 123.49276 32.194 123.991287 60.804001 124.491692 7.577 126.494453 4.305 134.9198 5.042 137.475891 16.011999 138.055054 9.637 139.038986 7.95 144.987823 18.540001 146.481308 9.691 149.954605 6.397 150.95105 36.395 167.033981 100.0 167.953827 5.1 168.961838 28.483999 185.964996 5.403 END IONS BEGIN IONS TITLE=CCMSLIB00010138335 PEPMASS=184.06 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=MCE-DRUG NAME="3,5-Dihydroxyphenylglycine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(C(=O)O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13) INCHIAUX=HOOWCUZPEFNHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138335 SCANS=8611 62.018169 13.484 79.020905 60.139 105.981125 6.39 111.044083 4.588 114.487587 6.521 114.985977 37.501999 123.492783 27.110001 123.991249 36.521 124.492332 4.979 137.476028 26.476 138.054977 9.063 144.489548 4.741 144.987701 77.128998 145.488754 9.421 145.982849 4.122 146.481384 18.513 149.953781 5.095 150.951035 30.981001 153.494568 10.648 153.993668 5.81 167.033951 100.0 168.961792 23.128 184.060638 5.831 END IONS BEGIN IONS TITLE=CCMSLIB00010138336 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138336 SCANS=8612 41.038673 0.526 42.033852 0.333 44.979317 0.868 45.98711 1.057 46.994926 4.242 50.015167 1.034 51.022976 32.215 52.018234 0.446 52.030811 0.267 53.038612 1.968 54.033878 0.185 55.017876 0.26 55.934383 0.334 57.934738 0.361 58.932652 5.738 59.930164 0.673 59.940502 0.178 61.010506 1.453 62.01511 0.284 62.018318 4.627 62.989761 1.14 63.022926 1.456 64.014015 0.2 64.018227 0.097 64.030746 0.104 64.927071 0.54 65.026009 0.144 65.038567 11.701 65.040588 0.126 66.046417 0.125 67.041641 0.156 67.054222 0.451 70.957794 0.506 72.937065 1.495 74.927376 0.452 75.022911 0.26 75.935341 2.63 76.018211 0.186 76.932938 0.349 76.943199 0.512 77.038559 18.737 77.04068 0.305 78.013184 0.595 78.033821 1.559 78.046379 2.237 79.021011 2.635 79.041664 0.344 79.054062 1.457 80.049408 1.123 81.033409 0.178 87.022896 0.1 88.030739 0.121 88.96859 0.232 89.038567 5.703 90.033844 0.314 90.046432 0.185 90.904724 0.438 90.947601 0.475 91.041649 0.348 91.054199 26.431999 91.056808 0.301 91.912537 4.59 92.03688 0.112 92.049377 0.436 93.057274 0.609 93.069778 2.98 93.945885 0.683 94.06514 0.588 95.049126 23.747 95.052261 0.251 96.044373 1.624 102.033798 0.257 102.04631 0.192 103.041672 0.335 103.054161 1.579 104.047295 0.19 104.049454 54.944 104.052696 0.702 104.054741 0.176 105.044716 4.545 105.057281 1.588 106.065002 1.217 109.922935 0.235 110.059891 0.214 114.033821 0.531 114.985939 0.358 115.04171 0.354 117.044708 0.221 117.057381 0.111 118.065056 0.687 119.060349 0.68 119.072823 0.522 119.90741 0.516 120.044434 0.211 120.080742 13.855 120.082954 0.14 122.060028 0.143 122.930908 0.208 123.964447 0.264 123.991257 1.026 125.490395 1.341 126.532471 0.204 130.040054 0.222 130.052521 0.105 130.065079 0.443 131.054428 0.538 131.060379 86.639 131.062668 0.929 131.06543 0.72 131.068771 0.316 131.072754 0.114 132.062393 0.273 132.068192 42.209 132.073395 0.342 132.076874 0.396 134.920044 0.24 137.917938 0.284 145.076019 3.591 146.083847 1.238 147.055649 0.263 147.063904 0.6 147.091614 100.0 147.113556 0.799 147.118973 0.848 147.126862 0.281 150.950958 0.501 152.941345 0.421 153.949188 0.531 155.928787 0.238 155.954483 0.34 END IONS BEGIN IONS TITLE=CCMSLIB00010138337 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138337 SCANS=8613 42.033733 0.333 44.979317 0.868 45.98711 1.057 46.994926 4.242 53.038467 0.521 55.934319 0.284 57.934639 0.361 58.932503 1.382 59.930126 0.673 61.010506 1.453 62.018318 4.627 62.989761 1.14 64.014015 0.2 64.927071 0.54 65.038383 0.357 70.957794 0.506 72.936958 0.546 74.927376 0.452 75.935188 0.914 77.038376 1.692 78.013184 0.595 78.046158 0.203 79.021011 2.635 79.054031 1.457 80.04924 0.78 88.96859 0.232 90.947578 0.475 91.054054 3.069 91.912422 0.419 92.049225 0.275 93.057289 0.232 93.069702 2.98 93.945824 0.683 94.065147 0.243 95.048973 3.495 96.044373 0.209 103.054077 1.293 104.049309 2.131 105.044563 0.679 105.057152 0.878 106.064995 1.217 109.922935 0.235 110.059753 0.214 114.985939 0.358 118.064934 0.507 119.060204 0.215 119.072548 0.206 119.907364 0.357 120.080688 5.127 122.930908 0.208 123.964447 0.264 123.991257 1.026 125.490395 1.341 126.532471 0.204 130.06485 0.24 131.060287 20.528999 131.069748 0.316 132.0681 21.635 132.077255 0.396 134.920044 0.24 137.917938 0.284 145.076019 3.591 146.083847 1.238 147.055649 0.263 147.063904 0.6 147.091614 100.0 147.113556 0.799 147.118973 0.848 147.126862 0.281 150.950958 0.501 152.941345 0.421 153.949188 0.531 155.928787 0.238 155.954483 0.34 END IONS BEGIN IONS TITLE=CCMSLIB00010138338 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138338 SCANS=8614 42.033733 1.537 44.979317 4.01 45.987118 4.885 46.99493 19.606001 53.038467 2.407 55.934319 1.312 57.934639 1.671 58.932503 6.388 59.930126 3.109 61.010509 6.717 62.018341 15.391 62.989758 5.271 64.927071 2.496 65.038383 1.652 70.957794 2.34 72.936958 2.524 74.927376 2.089 75.935188 4.224 77.038376 7.821 78.046158 0.94 79.054031 6.735 80.04924 3.604 88.96859 1.07 90.947578 2.195 91.054054 14.186 91.912422 1.938 92.049225 1.269 93.057289 1.074 93.069702 13.776 93.945824 3.158 94.065147 1.123 95.048973 16.153 96.044373 0.964 103.054077 5.978 104.049309 9.851 105.044563 3.138 105.057152 4.059 106.064995 5.627 109.922935 1.086 110.059753 0.99 118.064934 2.343 119.060204 0.992 119.072548 0.951 119.907364 1.648 120.080688 23.698999 130.06485 1.111 131.060287 94.885002 131.069748 1.462 132.0681 100.0 132.077255 1.833 137.917999 1.314 145.076019 16.598 146.083847 5.72 147.091705 65.375 END IONS BEGIN IONS TITLE=CCMSLIB00010138339 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138339 SCANS=8615 45.98708 0.248 46.994911 0.496 61.010502 0.597 62.018303 4.627 62.989773 0.342 64.014015 0.2 78.013184 0.595 79.021011 2.635 114.985939 0.358 122.930908 0.208 123.964447 0.264 123.991257 1.026 125.490395 1.341 126.532471 0.204 132.06813 0.329 134.920044 0.24 137.917847 0.204 147.055649 0.263 147.063904 0.6 147.091599 100.0 147.113556 0.799 147.118973 0.848 147.126862 0.281 150.950958 0.501 152.941345 0.421 153.949188 0.531 155.928787 0.238 155.954483 0.34 END IONS BEGIN IONS TITLE=CCMSLIB00010138340 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138340 SCANS=8616 42.033733 1.391 44.979317 0.882 45.987114 0.961 46.994915 4.729 53.038414 1.734 58.932419 1.776 59.930012 0.982 61.010399 1.775 62.018299 3.828 62.989651 1.499 65.038345 1.652 75.935188 1.728 77.038383 7.821 78.046158 0.94 79.054024 6.205 80.049324 2.915 91.054039 14.186 92.049286 1.269 93.069672 13.776 95.048927 13.673 96.044373 0.964 103.05407 5.899 104.049286 9.504 105.044586 2.574 105.057144 4.059 106.064888 5.627 118.065102 2.343 119.060204 0.992 120.080658 23.698999 130.06485 1.111 131.060257 94.885002 131.069809 1.462 132.068054 100.0 132.077255 1.833 145.075958 16.598 146.083664 4.856 147.09166 65.375 END IONS BEGIN IONS TITLE=CCMSLIB00010138341 PEPMASS=147.092 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=MCE-DRUG NAME="5,6-Dimethylbenzimidazole" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C)[nH]cn2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138341 SCANS=8617 61.010502 0.227 62.018299 1.59 78.013161 0.287 79.021034 0.811 125.490395 0.643 126.532471 0.204 132.06813 0.329 147.063904 0.6 147.091599 100.0 147.113556 0.799 147.118973 0.848 147.126862 0.281 152.941284 0.293 155.954865 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010138342 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138342 SCANS=8618 41.038677 0.297 42.033901 2.597 43.02914 1.685 51.02298 7.932 52.01823 1.286 53.013462 0.792 53.038612 34.602001 54.033859 2.185 55.054211 0.213 56.0495 0.608 57.934776 0.398 61.010555 0.579 62.018307 0.918 63.022923 0.294 64.018166 0.291 65.038528 93.171997 65.041298 0.623 65.044624 0.59 66.033798 0.683 66.04644 0.563 67.028893 1.573 68.049339 1.632 69.044701 4.859 70.028709 0.526 77.038574 5.087 78.033798 0.215 79.029076 1.099 80.049431 78.406998 80.05162 1.337 90.033775 0.233 92.0494 100.0 92.052322 1.039 92.05555 0.986 92.05986 0.807 92.062996 0.508 93.057205 1.803 94.039932 1.1 94.065079 15.756 95.049156 6.248 96.044411 1.092 96.055565 55.219002 96.059242 0.523 96.062965 0.445 97.039619 16.164 108.044334 86.297997 108.047997 0.892 108.051643 0.684 110.059952 18.878 120.055511 1.226 137.927948 0.797 139.923447 0.81 149.71579 0.64 156.000305 0.743 156.011398 87.418999 156.041077 0.635 158.001907 1.019 168.055725 0.679 172.914078 2.448 173.518234 0.417 173.522476 0.412 173.526276 0.431 174.022293 5.786 175.901031 0.438 176.012711 5.584 185.082413 3.464 187.098007 0.554 190.924515 2.229 190.944443 0.396 251.059937 24.472 251.082245 0.429 251.090851 0.436 END IONS BEGIN IONS TITLE=CCMSLIB00010138343 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138343 SCANS=8619 53.038559 0.514 57.934776 0.455 61.010555 0.662 62.018307 1.05 65.038406 38.021999 65.042397 0.546 65.044624 0.675 67.028893 1.799 68.049301 1.867 80.049271 7.236 92.049309 67.490997 92.05555 1.128 92.05986 0.924 92.062996 0.581 93.057121 2.062 94.039925 1.259 94.06501 11.875 96.055458 26.393999 96.062965 0.509 97.039413 1.049 108.04425 57.437 108.051643 0.783 110.059914 21.594999 120.055473 1.402 137.927948 0.912 139.923447 0.926 156.000305 0.85 156.011398 100.0 156.041077 0.727 158.001907 1.166 168.055725 0.777 172.914078 2.8 173.518234 0.477 173.522476 0.471 173.526276 0.493 174.022293 6.618 175.901031 0.501 176.012711 6.388 185.082413 3.963 187.098007 0.634 190.924515 2.55 190.944443 0.453 251.059937 27.993999 251.082245 0.491 251.090851 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010138344 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138344 SCANS=8620 53.038559 0.761 57.934776 0.675 61.010555 0.981 62.018322 1.556 65.038406 56.337002 65.042397 0.808 65.044624 1.0 67.028893 2.665 68.049332 2.448 80.049271 10.722 92.049301 100.0 92.055511 1.672 92.05986 1.368 92.062996 0.862 93.057137 3.055 94.039925 1.865 94.064903 3.956 96.055435 35.52 96.062935 0.688 97.039413 1.554 108.044243 85.103996 108.051613 1.16 110.059906 31.997 120.055489 1.781 137.927948 1.351 139.923447 1.373 156.01123 1.515 168.055725 1.151 173.522476 0.698 175.901031 0.743 176.013229 0.955 185.082428 2.694 END IONS BEGIN IONS TITLE=CCMSLIB00010138345 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138345 SCANS=8621 62.018284 0.882 65.038399 1.457 68.049217 2.384 92.049271 48.848 92.055626 0.86 93.057098 1.007 94.064903 10.914 96.055405 33.703999 108.044212 68.080002 108.051674 0.86 110.059914 8.643 120.055496 1.791 156.011414 100.0 158.00209 1.394 172.9142 3.112 173.526276 0.629 174.022629 1.894 176.012772 6.867 185.082504 5.06 187.098175 0.7 190.924728 2.351 251.060669 4.044 END IONS BEGIN IONS TITLE=CCMSLIB00010138346 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138346 SCANS=8622 68.049438 0.736 92.049469 12.997 94.065109 11.875 96.055557 18.716 96.062988 0.509 108.044357 19.797001 110.060059 1.345 120.055359 0.486 156.000305 0.85 156.011383 100.0 156.041077 0.727 158.00174 1.166 172.913956 2.8 173.518234 0.477 174.022217 6.618 176.012604 6.388 185.08226 2.532 187.09787 0.634 190.924362 2.55 190.944443 0.453 251.05986 27.993999 251.082245 0.491 251.090851 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010138347 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138347 SCANS=8623 53.038559 0.761 57.934776 0.675 61.010555 0.981 62.018322 1.556 65.038414 56.337002 65.042397 0.808 65.044624 1.0 67.028931 2.665 68.049324 2.448 80.049278 10.722 92.049316 100.0 92.055496 1.672 92.05986 1.368 92.062996 0.862 93.057182 3.055 94.039917 1.865 94.064903 3.956 96.05545 35.52 97.039474 1.554 108.044258 85.103996 108.051613 1.16 110.059929 31.997 120.055489 1.781 137.927948 1.351 139.923447 1.373 156.011353 1.515 168.055725 1.151 175.901031 0.743 176.013229 0.955 185.082596 2.694 END IONS BEGIN IONS TITLE=CCMSLIB00010138348 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138348 SCANS=8624 62.018284 0.882 65.038353 1.457 68.049248 2.384 92.049278 48.848 92.055626 0.86 93.057045 1.007 94.064911 10.914 96.055412 33.703999 108.04422 68.080002 108.051674 0.86 110.059921 8.643 120.055527 1.791 156.011429 100.0 158.001984 1.394 172.914185 3.112 173.526276 0.629 174.022614 1.894 176.012772 6.867 185.082581 5.06 187.098175 0.7 190.924728 2.351 251.06073 4.044 END IONS BEGIN IONS TITLE=CCMSLIB00010138349 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=MCE-DRUG NAME=sulfadiazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010138349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138349 SCANS=8625 68.049438 0.736 92.049446 12.997 94.065063 11.875 96.055519 18.716 96.062988 0.509 108.044304 19.797001 110.05999 1.345 120.055359 0.486 156.011307 100.0 156.041077 0.727 158.001877 1.166 172.914047 2.8 174.022064 6.618 176.012512 6.388 185.082184 2.532 187.09787 0.634 190.924286 2.55 190.944443 0.453 251.059692 27.993999 251.082245 0.491 251.090851 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010138350 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138350 SCANS=8626 41.03867 2.702 42.033905 1.568 44.049519 36.673 44.05164 0.289 45.033512 1.371 50.015167 0.525 51.022984 5.464 53.013485 0.181 53.038624 0.107 54.010036 0.172 55.017879 0.992 56.0495 0.655 62.015133 0.834 63.022945 5.215 65.038582 46.721001 65.041222 0.201 67.054169 3.239 69.033455 0.253 70.065071 0.742 72.080666 18.884001 72.083099 0.22 72.085274 0.36 72.087639 0.284 73.028328 5.978 77.038574 0.19 89.038597 0.262 90.046532 0.118 91.049812 0.138 91.054214 100.0 91.057022 1.453 91.060402 0.263 95.049126 1.28 98.096375 0.156 99.044044 2.121 100.075691 1.476 100.103828 0.11 100.105835 0.11 100.111977 93.336998 100.115952 0.97 100.118881 0.92 100.123482 0.558 100.127174 0.446 103.054237 0.177 105.033463 1.376 105.044708 0.15 105.06987 0.364 113.0597 0.168 114.091385 0.153 115.05423 1.653 116.062035 0.19 116.107018 0.181 117.069862 1.169 128.062103 0.142 129.069901 0.393 130.077698 0.261 131.085541 0.874 144.138275 1.699 145.101181 9.773 149.059723 1.618 149.712738 0.15 149.715836 0.502 149.717896 0.169 152.062057 0.236 153.069748 0.157 155.085556 0.272 173.521194 0.326 173.525253 0.346 217.122589 7.228 334.144135 0.241 334.237701 35.058998 END IONS BEGIN IONS TITLE=CCMSLIB00010138351 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138351 SCANS=8627 44.049423 23.142 44.05164 0.574 45.033421 1.362 67.054047 3.832 70.06498 0.834 72.080582 34.632 72.085274 0.715 72.087639 0.563 73.028236 7.948 91.054054 20.743999 91.061066 0.521 99.043983 0.672 100.075607 0.634 100.111847 100.0 100.118927 1.826 100.123482 1.107 100.127174 0.885 105.033279 0.901 144.138138 0.84 145.101181 16.289 149.059631 1.253 173.520889 0.646 173.525223 0.687 217.122665 3.354 334.144135 0.479 334.237701 69.594002 END IONS BEGIN IONS TITLE=CCMSLIB00010138352 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138352 SCANS=8628 44.049423 38.991001 44.05164 0.967 45.033421 2.294 67.054062 6.456 70.06498 1.404 72.080574 58.348999 72.085289 1.205 72.087639 0.949 73.028229 13.391 91.054054 34.951 91.061066 0.878 99.043983 1.132 100.075607 1.068 100.111893 100.0 100.11866 1.827 105.033279 1.519 145.101227 17.242001 149.05954 2.112 173.519852 0.938 173.52449 1.158 217.123062 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010138353 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138353 SCANS=8629 100.111633 55.830002 100.119492 1.056 100.123245 1.199 144.137512 0.906 145.100861 5.088 173.52626 0.702 217.122284 3.198 334.144135 0.688 334.237701 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138354 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138354 SCANS=8630 44.049423 8.01 67.054024 2.067 72.080582 21.471001 72.085243 0.446 73.028252 6.626 91.054062 6.447 100.1119 100.0 100.118858 1.826 100.123657 1.107 100.127174 0.885 144.138611 0.84 145.101227 16.289 149.059723 1.048 173.52179 0.646 217.122864 3.354 334.240173 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010138355 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138355 SCANS=8631 44.049423 38.991001 44.05164 0.967 45.033421 2.294 67.054062 6.456 70.06498 1.404 72.080574 58.348999 72.085289 1.205 72.087639 0.949 73.028214 13.391 91.054047 34.951 91.061066 0.878 99.043983 1.132 100.075607 1.068 100.111885 100.0 100.11866 1.827 105.033279 1.519 145.101227 17.242001 149.059769 2.112 173.52449 1.158 217.123062 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010138356 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138356 SCANS=8632 100.111626 55.830002 100.119492 1.056 100.123245 1.199 144.137512 0.906 145.10083 5.088 173.52626 0.702 217.122177 3.198 334.144135 0.688 334.237671 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138357 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=MCE-DRUG NAME=carbetapentane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138357 SCANS=8633 44.049423 8.01 67.054047 2.067 72.080582 21.471001 72.085243 0.446 73.028236 6.626 91.054077 6.447 100.111908 100.0 100.118935 1.826 100.123779 1.107 100.127174 0.885 144.138382 0.84 145.101242 16.289 149.059586 1.048 173.52179 0.646 217.122879 3.354 334.240173 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010138363 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138363 SCANS=8639 41.038551 6.156 43.017933 3.406 43.054169 10.05 55.054108 16.719 67.054077 14.428 71.048859 15.978 79.05407 6.07 81.06942 6.745 83.085281 62.951 91.054123 13.02 93.069687 10.585 95.085304 37.006001 105.069778 9.334 107.085388 6.71 109.064789 4.989 111.080162 8.375 115.054268 4.588 117.069977 5.035 119.085419 15.203 121.064644 47.345001 128.061996 5.161 129.054428 8.164 129.069748 3.672 130.077698 3.438 131.085541 7.84 132.056854 4.182 135.080338 19.083 137.059723 5.613 143.085556 7.509 145.064804 13.56 145.101364 9.213 147.080399 100.0 149.703659 3.336 149.707657 4.537 149.710571 4.255 149.713455 17.695 149.716003 24.830999 149.719269 9.654 149.722015 5.698 149.723907 4.188 149.726974 4.275 149.729446 3.709 150.046356 4.837 152.062012 16.375 152.951157 10.216 158.072708 9.395 159.080566 20.139999 161.095963 8.983 163.054337 4.837 163.075211 7.635 169.064987 4.303 171.080582 43.328999 173.096252 58.671001 173.520508 8.95 173.521774 6.142 173.523651 12.22 173.526321 6.113 173.529373 10.306 176.06221 14.301 177.069901 3.966 178.077805 19.48 179.085693 3.036 185.09639 14.49 187.111694 5.816 195.08078 5.721 196.087326 5.788 197.096298 16.827999 199.111969 5.93 207.116821 11.69 209.096268 11.822 210.104431 11.497 211.112091 15.397 213.127197 6.425 221.096512 12.117 222.10408 8.669 223.112396 10.153 224.119537 5.253 225.127991 24.469999 226.135559 8.118 227.143433 20.916 235.112503 12.174 237.127792 14.453 239.143387 13.017 247.112045 7.215 248.120163 5.744 249.127579 7.194 261.127716 5.17 262.13504 6.658 263.143402 19.239 265.159821 7.494 272.12149 6.044 277.159393 21.691999 281.15387 8.365 287.143066 12.666 289.160126 7.711 295.170044 30.044001 305.154388 50.200001 307.170258 11.809 323.164886 61.811001 325.179749 5.65 341.175049 6.461 393.207001 12.776 411.217499 8.468 523.306396 39.854 END IONS BEGIN IONS TITLE=CCMSLIB00010138364 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138364 SCANS=8640 41.038551 6.156 43.054169 10.05 55.054108 16.719 67.054077 14.428 71.048859 15.978 79.054001 6.07 81.06942 6.745 83.085281 62.951 91.05407 13.02 93.069687 10.585 95.085304 37.006001 105.069778 9.334 107.085388 6.71 109.064789 4.989 111.080162 8.375 117.069939 5.035 119.085411 15.203 121.064621 47.345001 129.054428 8.164 131.085541 7.84 135.080338 19.083 137.059723 5.613 143.085556 7.509 145.064789 13.56 145.101364 9.213 147.080399 100.0 152.951157 10.216 158.0728 9.395 159.080551 20.139999 161.095963 8.983 163.075211 7.635 171.080597 43.328999 173.096298 58.671001 173.51973 8.95 173.524094 11.539 173.529373 10.306 185.09639 14.49 187.111694 5.816 195.081146 5.721 196.087326 5.788 197.096298 16.827999 199.111969 5.93 207.116821 11.69 209.096268 11.822 210.104431 11.497 211.112091 15.397 213.127197 6.425 221.096512 12.117 222.10408 8.669 223.112564 10.153 224.119537 5.253 225.128021 24.469999 226.135559 8.118 227.143433 20.916 235.112564 12.174 237.127823 14.453 239.143387 13.017 247.112152 7.215 248.120163 5.744 249.127579 7.194 261.127716 5.17 262.13504 6.658 263.143433 19.239 265.159821 7.494 272.12149 6.044 277.159393 21.691999 281.15387 8.365 287.143066 12.666 289.160126 7.711 295.170166 30.044001 305.154449 50.200001 307.170258 11.809 323.165009 61.811001 325.179749 5.65 341.175049 6.461 393.207001 12.776 411.217499 8.468 523.306396 39.854 END IONS BEGIN IONS TITLE=CCMSLIB00010138365 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138365 SCANS=8641 41.038551 6.156 43.054115 10.05 55.054108 16.719 67.054077 14.428 71.048836 9.328 79.054001 6.07 81.06942 6.745 83.085289 19.388 91.05407 13.02 93.069687 10.585 95.085297 37.006001 105.069778 9.334 107.085388 6.71 109.064789 4.989 117.069939 5.035 119.085411 15.203 121.064621 47.345001 131.085541 7.84 135.080353 19.083 137.059723 5.613 143.085556 7.509 145.064789 13.56 145.101364 9.213 147.080429 100.0 152.951157 10.216 158.0728 9.395 159.080551 20.139999 161.095963 8.983 163.075287 7.635 171.080566 43.328999 173.096283 58.671001 173.529373 10.306 185.09639 14.49 187.11171 5.816 195.081146 5.721 196.087326 5.788 197.096298 16.827999 199.112503 5.361 207.116821 11.69 209.096268 11.822 210.104431 11.497 211.112091 15.397 213.127396 5.292 221.096512 12.117 222.10408 8.669 223.112564 10.065 224.119537 5.253 225.128036 24.469999 226.135559 8.118 235.112564 12.174 237.128021 14.453 239.143661 5.987 247.112152 7.215 248.120163 5.744 249.127579 7.194 262.13504 6.658 263.142609 5.467 272.12149 6.044 END IONS BEGIN IONS TITLE=CCMSLIB00010138366 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138366 SCANS=8642 43.054241 10.296 71.048851 15.156 83.085304 100.0 95.08532 13.654 111.080215 16.308001 129.054443 10.78 147.080429 39.471001 171.08078 12.121 173.096405 41.030998 173.524673 22.471001 223.112473 10.794 225.127991 24.087999 227.143524 31.374001 237.127319 10.952 239.143631 13.307 263.143494 22.312 277.159332 20.846001 281.154999 12.616 287.143982 10.484 289.160126 15.016 295.170319 43.555 305.154572 51.884998 307.170715 22.996 323.165253 97.323997 325.178986 10.362 341.175598 11.563 393.207214 24.879 411.217499 16.490999 523.306824 77.609001 END IONS BEGIN IONS TITLE=CCMSLIB00010138367 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138367 SCANS=8643 43.054188 10.457 71.048874 25.381001 83.085258 100.0 95.08532 21.341999 111.080078 8.915 129.054428 12.969 135.080261 10.668 147.080322 60.956001 163.075119 8.729 171.080612 21.993 173.096252 51.827999 173.51973 14.217 173.523499 17.666 187.111679 8.039 199.111481 9.421 213.127029 10.207 223.11261 16.128 225.128021 36.666 227.143356 33.224998 237.127808 18.679001 239.143112 20.677999 261.127716 8.213 263.143616 30.561001 265.159821 11.905 277.159454 34.459 281.153015 13.288 287.14267 20.121 295.170074 47.726002 305.154388 79.745003 307.169586 12.635 323.164825 98.189003 325.18045 8.976 341.17453 10.264 393.206787 18.709999 523.305847 46.129002 END IONS BEGIN IONS TITLE=CCMSLIB00010138368 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138368 SCANS=8644 41.038551 6.156 43.054115 10.05 55.054115 16.719 67.054016 14.428 71.048836 9.328 79.054001 6.07 81.06942 6.745 83.085289 19.388 91.054054 13.02 93.069687 10.585 95.085274 37.006001 105.069672 9.334 107.085388 6.71 109.064789 4.989 117.069939 5.035 119.085388 15.203 121.064606 47.345001 131.085541 7.84 135.080307 19.083 137.059723 5.613 143.085556 7.509 145.064728 13.56 145.101364 9.213 147.080383 100.0 152.951157 10.216 158.072708 9.395 159.08046 20.139999 161.0961 8.983 163.075287 7.635 171.08049 43.328999 173.096222 58.671001 173.529922 9.741 185.096436 14.49 187.11171 5.816 195.081146 5.721 196.087326 5.788 197.096207 16.827999 199.112503 5.361 207.116562 11.69 209.096481 11.822 210.104431 11.497 211.112198 15.397 213.127396 5.292 221.096512 12.117 222.10408 8.669 223.112503 10.065 224.119537 5.253 225.128082 24.469999 226.135559 8.118 235.112549 12.174 237.127884 14.453 239.143661 5.987 247.112152 7.215 248.120316 5.661 249.127579 7.194 262.13504 6.658 263.142609 5.467 272.12149 6.044 END IONS BEGIN IONS TITLE=CCMSLIB00010138369 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138369 SCANS=8645 43.054241 10.296 71.048859 15.156 83.085297 100.0 95.085243 13.654 111.080215 16.308001 129.054443 10.78 147.08046 39.471001 171.08078 12.121 173.096329 41.030998 173.524673 22.471001 223.112473 10.794 225.127945 24.087999 227.143494 31.374001 237.127319 10.952 239.143631 13.307 263.143646 22.312 277.159241 20.846001 281.154999 12.616 287.143982 10.484 289.160126 15.016 295.170105 43.555 305.154602 51.884998 307.170959 22.996 323.165253 97.323997 325.178986 10.362 341.175598 11.563 393.207214 24.879 411.217499 16.490999 523.307068 77.609001 END IONS BEGIN IONS TITLE=CCMSLIB00010138370 PEPMASS=541.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ciclesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 INCHIAUX=LUKZNWIVRBCLON-GXOBDPJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138370 SCANS=8646 43.054115 10.457 71.048836 25.381001 83.085205 100.0 95.085274 21.341999 111.080078 8.915 129.054123 12.969 135.07991 10.288 147.080246 60.956001 163.075119 8.729 171.080231 21.993 173.096039 51.827999 173.523499 17.666 187.111679 8.039 199.111481 9.421 213.127029 10.207 223.11261 16.128 225.127899 36.666 227.14328 33.224998 237.127487 18.679001 239.143005 20.677999 261.127716 8.213 263.143341 30.561001 265.159821 11.905 277.159088 34.459 281.153015 13.288 287.14267 20.121 295.169983 47.726002 305.154053 79.745003 307.169586 12.635 323.164673 98.189003 325.18045 8.976 341.17453 10.264 393.206207 18.709999 523.305603 46.129002 END IONS BEGIN IONS TITLE=CCMSLIB00010138371 PEPMASS=237.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilbroquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Br)c(O)c2c1cccn2 INCHI=InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 INCHIAUX=JMOVFFLYGIQXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138371 SCANS=8647 42.033955 0.093 50.015152 0.96 51.022972 11.939 52.018257 0.092 52.030807 0.225 53.038628 1.719 55.017895 0.092 59.498123 0.217 61.010674 0.238 63.022945 0.384 67.054169 0.074 74.015083 0.293 75.022919 0.623 76.030724 0.629 77.038567 9.286 77.040604 0.147 78.033836 1.655 78.046387 0.164 79.041664 0.673 80.049461 0.904 81.033501 0.101 87.022903 0.066 89.038582 0.147 91.041664 0.144 91.054222 0.195 92.049477 0.093 95.045746 0.08 95.049141 22.945999 95.052078 0.253 96.044395 1.937 101.038643 0.102 102.046394 2.785 103.041771 0.101 103.050117 0.065 103.054222 24.237 103.057816 0.236 104.049484 1.118 105.044746 3.063 106.064957 0.141 113.038589 0.217 114.03389 0.085 114.046234 0.145 117.057304 0.204 118.065132 0.147 119.049149 0.249 128.04953 2.634 129.044785 0.212 129.057358 0.996 130.042114 0.33 130.047516 0.197 130.056107 0.103 130.059204 0.489 130.062653 0.083 130.065155 82.469002 130.067368 0.948 130.070267 0.631 130.072815 0.28 130.077347 0.08 130.088058 0.32 131.049164 0.33 131.073029 7.082 132.044495 0.098 132.057297 0.322 134.060272 0.235 140.049591 0.721 141.05748 1.812 144.044662 0.233 145.052444 1.523 146.06015 1.474 148.07576 0.597 149.715088 0.219 158.029434 0.392 158.036011 0.234 158.048035 0.089 158.050201 0.183 158.05275 0.631 158.06012 83.461998 158.06778 0.636 158.069931 0.222 158.072067 0.076 158.084747 0.282 158.090759 0.4 158.099503 0.136 159.060165 0.175 159.067978 23.695999 159.077942 0.082 164.967072 0.148 173.523682 0.139 174.055344 1.513 174.951599 0.141 192.962158 0.227 193.969879 0.258 194.968216 0.209 219.976196 0.656 222.963135 0.596 235.970154 0.153 236.978714 0.68 237.929138 0.666 237.94278 0.336 237.986542 100.0 238.042908 0.702 238.060455 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010138372 PEPMASS=237.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilbroquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Br)c(O)c2c1cccn2 INCHI=InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 INCHIAUX=JMOVFFLYGIQXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138372 SCANS=8648 51.023106 0.136 53.038666 0.321 59.498123 0.217 61.010674 0.238 77.038727 0.763 79.041748 0.319 95.049248 4.981 96.044456 0.219 102.046478 0.749 103.054298 13.435 104.049644 0.35 105.044868 0.832 106.064957 0.141 114.046234 0.145 128.049622 2.634 129.057434 0.859 130.042114 0.33 130.047516 0.197 130.065262 48.27 130.088058 0.32 131.073105 7.082 132.057373 0.322 134.060272 0.235 140.049698 0.721 141.05748 1.812 144.044662 0.233 145.052444 1.523 146.060226 1.474 148.07576 0.597 158.029434 0.392 158.036011 0.234 158.060272 54.734001 158.084747 0.282 158.090759 0.4 158.099503 0.136 159.068054 20.764 164.967072 0.148 173.523682 0.139 174.055344 1.513 174.951599 0.141 192.962158 0.227 193.969879 0.258 194.968216 0.209 219.976196 0.656 222.963135 0.596 235.970154 0.153 236.978714 0.68 237.929138 0.666 237.94278 0.336 237.986542 100.0 238.042908 0.702 238.060455 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010138373 PEPMASS=237.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilbroquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Br)c(O)c2c1cccn2 INCHI=InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 INCHIAUX=JMOVFFLYGIQXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138373 SCANS=8649 51.023106 0.249 53.038666 0.586 61.010674 0.434 77.038727 1.394 79.041748 0.583 95.049248 9.101 96.044456 0.4 102.046478 1.368 103.054298 24.547001 104.049644 0.64 105.044868 1.52 106.064957 0.258 114.046234 0.264 128.049622 4.813 129.057434 1.569 130.042114 0.603 130.047516 0.36 130.065262 88.190002 130.088058 0.585 131.073105 12.938 132.057373 0.589 134.060272 0.43 140.049698 1.317 141.05748 3.31 144.044662 0.426 145.052444 2.782 146.060226 2.692 148.07576 1.09 158.029434 0.716 158.036011 0.428 158.060257 100.0 158.084747 0.516 158.090759 0.73 158.099503 0.248 159.068069 37.935001 164.967072 0.27 173.523682 0.253 174.055344 2.765 194.968216 0.383 219.976196 1.198 222.963135 1.088 235.970154 0.279 236.978714 1.241 237.98671 32.848 END IONS BEGIN IONS TITLE=CCMSLIB00010138374 PEPMASS=237.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilbroquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Br)c(O)c2c1cccn2 INCHI=InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 INCHIAUX=JMOVFFLYGIQXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138374 SCANS=8650 59.498123 0.217 130.065216 0.19 158.060928 0.202 159.067719 0.559 174.951599 0.141 192.962158 0.227 193.969879 0.258 237.929138 0.666 237.94278 0.336 237.986511 100.0 238.042908 0.702 238.060455 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010138375 PEPMASS=237.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tilbroquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Br)c(O)c2c1cccn2 INCHI=InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 INCHIAUX=JMOVFFLYGIQXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138375 SCANS=8651 51.023106 0.249 53.038651 0.507 61.010742 0.434 77.038719 1.394 79.041702 0.583 95.04924 9.101 96.04451 0.398 102.046448 1.368 103.054291 24.547001 104.049644 0.64 105.044876 1.462 106.064629 0.258 114.046234 0.264 128.049637 4.613 129.057358 1.569 130.042053 0.603 130.065262 88.190002 130.088074 0.585 131.073105 12.938 132.057434 0.512 134.060104 0.43 140.049652 1.317 141.05748 2.883 144.044952 0.426 145.05246 2.782 146.060242 2.489 148.075638 1.052 158.029404 0.716 158.035889 0.363 158.060242 100.0 158.090561 0.73 158.099503 0.248 159.068054 37.935001 164.967072 0.27 173.523682 0.253 174.055328 2.765 194.968109 0.313 219.976242 1.059 222.963089 1.088 235.970154 0.279 236.978622 1.241 237.986694 32.848 END IONS BEGIN IONS TITLE=CCMSLIB00010138376 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138376 SCANS=8652 42.033894 0.768 43.029137 2.131 43.768333 0.218 51.022976 1.378 52.018223 0.638 53.038635 0.769 54.033848 1.83 55.029095 0.251 63.022926 0.143 64.030815 0.148 65.013435 0.23 65.038582 8.752 66.02124 0.899 67.029045 0.464 67.041649 0.276 68.024315 0.16 77.038589 2.564 78.033867 0.292 78.04641 0.814 79.029037 3.13 79.054222 13.115 79.056267 0.191 80.024277 2.929 80.036865 0.119 80.049469 0.273 81.044701 0.238 91.016441 0.109 91.029022 0.11 91.041687 0.627 92.024345 0.113 94.03997 0.212 95.049156 9.379 96.044388 0.774 97.039711 0.099 104.024277 0.401 104.049538 0.189 105.044746 1.232 105.057396 0.147 106.039955 5.362 106.06514 6.512 107.035194 0.158 107.047707 0.164 108.055611 0.794 121.05085 6.456 122.046234 0.143 124.050499 1.786 124.075752 0.271 131.035248 0.31 132.044525 0.213 133.050873 31.445 133.053345 0.311 133.056915 0.243 134.046143 1.343 134.054062 0.279 134.060013 45.057999 134.062393 0.546 134.065613 0.394 134.069244 0.696 135.066269 0.38 146.046173 0.53 148.061798 11.644 148.064499 0.145 149.711639 0.137 149.713715 0.536 149.716232 0.387 149.718796 0.454 149.724762 0.124 151.061508 0.141 158.046173 0.573 160.061813 1.479 163.073105 0.231 173.517471 0.303 173.521133 0.194 173.523865 0.451 173.526688 0.447 175.06131 0.176 175.063736 0.785 175.06575 0.522 175.068222 0.128 175.07283 100.0 175.080551 0.576 175.081955 0.532 175.084488 0.309 175.086975 0.187 175.092117 0.106 176.08078 8.794 177.088547 3.386 308.12558 46.575001 308.207153 0.287 455.17926 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010138377 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138377 SCANS=8653 79.054001 0.597 106.040054 0.333 106.064972 1.284 121.050598 0.669 133.050827 4.957 134.059952 60.453999 134.069611 1.025 135.066086 0.559 148.061798 1.558 149.715912 0.476 160.061829 2.178 163.073105 0.341 173.517471 0.446 173.523407 0.654 173.527008 0.659 175.072906 100.0 176.080826 12.951 177.088654 4.987 308.125549 68.592003 308.207153 0.423 455.17926 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010138378 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138378 SCANS=8654 79.054001 0.597 106.040054 0.333 106.064972 1.284 121.050598 0.669 133.050827 4.957 134.059952 60.453999 134.069565 1.025 135.066086 0.559 148.061798 1.558 149.716263 0.476 160.061829 2.178 163.073105 0.341 173.517471 0.446 175.072922 100.0 176.080841 12.951 177.088715 4.987 308.127533 0.473 END IONS BEGIN IONS TITLE=CCMSLIB00010138379 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138379 SCANS=8655 134.059952 29.952999 134.069733 0.497 173.523636 0.954 173.527008 0.96 175.072769 24.948 176.080627 0.846 177.088272 1.343 308.125397 100.0 308.207153 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010138380 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138380 SCANS=8656 134.059677 2.487 149.715485 0.702 173.523163 1.127 175.07309 4.277 308.125702 100.0 455.17926 1.342 END IONS BEGIN IONS TITLE=CCMSLIB00010138381 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138381 SCANS=8657 79.054001 0.597 106.040054 0.333 106.064972 1.284 121.050598 0.669 133.050827 4.957 134.059952 60.453999 134.069565 1.025 135.066086 0.559 148.061798 1.558 160.061829 2.178 163.073105 0.341 173.517471 0.446 175.072922 100.0 176.080841 12.951 177.088715 4.987 308.127533 0.473 END IONS BEGIN IONS TITLE=CCMSLIB00010138382 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138382 SCANS=8658 134.059952 29.952999 134.069733 0.497 173.527008 0.96 175.072769 24.948 176.080627 0.846 177.088272 1.343 308.125397 100.0 308.207153 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010138383 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138383 SCANS=8659 134.059677 2.487 173.523895 1.102 175.07309 4.277 308.125702 100.0 455.17926 1.342 END IONS BEGIN IONS TITLE=CCMSLIB00010138384 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138384 SCANS=8660 42.033852 0.897 44.049385 1.935 53.038589 2.356 54.033844 0.311 54.046417 0.561 55.041656 2.479 55.054245 0.129 56.012943 1.977 57.934723 2.458 65.038498 0.95 67.04155 0.192 72.044098 100.0 72.04863 2.54 72.051239 1.973 72.053429 0.881 72.056122 0.42 80.049408 14.772 80.051498 0.246 81.057213 45.999001 81.059402 0.747 82.065102 0.168 84.080551 0.357 91.054085 2.528 94.065071 0.15 95.036491 0.157 96.044273 0.188 96.080681 0.521 98.961288 0.412 108.044327 0.606 109.043541 0.221 109.052116 29.808001 109.055237 0.38 110.059937 1.201 110.096237 0.46 116.971733 1.327 124.067253 0.135 124.070221 0.495 124.075531 75.459999 124.077736 0.305 124.080498 0.583 124.084557 0.259 124.086288 0.29 139.988068 0.274 181.097198 53.470001 181.134354 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010138385 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138385 SCANS=8661 42.033768 0.623 44.049385 1.935 56.012943 1.977 57.93462 1.126 65.038315 0.23 72.044098 100.0 72.04863 2.54 72.051239 1.973 72.053429 0.881 72.056122 0.42 80.049179 0.567 81.057053 6.721 84.080551 0.357 91.053909 0.988 109.043541 0.221 109.051987 7.677 110.059792 0.496 110.096077 0.301 116.971603 0.903 124.075417 27.882999 124.084557 0.259 124.086746 0.29 139.988068 0.274 181.097198 53.470001 181.134354 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010138386 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138386 SCANS=8662 42.033768 0.638 44.049385 1.979 56.012943 2.021 57.93462 1.151 65.038315 0.235 72.044136 100.0 72.048569 2.113 72.051369 1.739 72.053459 0.883 72.056023 0.429 80.049179 0.58 81.057053 6.873 84.080666 0.365 91.053955 0.704 109.043541 0.226 109.051994 7.85 110.059906 0.387 116.971458 0.228 124.075485 4.435 END IONS BEGIN IONS TITLE=CCMSLIB00010138387 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138387 SCANS=8663 72.044075 100.0 72.04866 2.54 72.051193 1.973 72.053452 0.881 72.056221 0.394 84.080467 0.3 91.053894 0.976 109.051941 1.043 110.059685 0.496 116.971603 0.856 124.075409 27.882999 124.084557 0.259 124.086815 0.236 181.097229 10.637 END IONS BEGIN IONS TITLE=CCMSLIB00010138388 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138388 SCANS=8664 72.044083 100.0 72.048653 2.651 72.051125 1.724 72.053375 1.017 84.080482 0.436 91.053909 1.568 110.05983 0.535 110.096077 0.478 116.971634 1.433 124.075409 39.478001 124.086685 0.46 139.988068 0.434 181.097198 84.855003 181.134354 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010138389 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138389 SCANS=8665 42.033764 0.638 44.049389 1.979 56.012928 2.021 57.934616 1.151 65.038315 0.235 72.044121 100.0 72.048592 2.113 72.051338 1.739 72.053398 0.883 72.056023 0.429 80.04911 0.58 81.057037 6.873 84.08062 0.365 91.053886 0.704 109.043541 0.226 109.051971 7.85 110.059906 0.387 116.971458 0.228 124.075485 4.435 END IONS BEGIN IONS TITLE=CCMSLIB00010138390 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138390 SCANS=8666 72.04406 100.0 72.048622 2.54 72.051208 1.973 72.053452 0.881 72.056221 0.394 91.053879 0.813 109.051949 1.043 110.059685 0.496 116.971542 0.856 124.075394 27.882999 124.084557 0.259 181.097229 10.637 END IONS BEGIN IONS TITLE=CCMSLIB00010138391 PEPMASS=181.097 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=MCE-DRUG NAME=pyridostigmine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1c[n+](C)ccc1 INCHI=InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 INCHIAUX=RVOLLAQWKVFTGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138391 SCANS=8667 72.044083 100.0 72.048645 2.651 72.051132 1.724 72.053398 1.017 84.080482 0.436 91.053848 1.568 110.05983 0.535 110.096077 0.478 116.971596 1.433 124.075409 39.478001 124.086685 0.46 139.988068 0.434 181.097198 84.855003 181.134354 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010138392 PEPMASS=406.234 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=MCE-DRUG NAME=lisinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138392 SCANS=8668 41.038631 1.01 43.017826 0.235 44.049503 1.008 55.054237 1.007 56.049397 5.931 57.069862 0.434 63.022854 0.286 65.038521 2.738 67.054161 1.317 68.049423 3.427 69.069817 1.424 70.064888 2.29 82.065063 1.993 83.072868 5.967 84.080513 100.0 84.086197 2.229 84.089378 1.798 84.092186 1.011 85.06472 1.556 86.096191 0.782 88.039223 1.163 91.054153 23.156 96.080666 1.857 103.054199 0.318 109.088524 0.769 110.096359 0.547 114.05481 0.478 114.091263 0.831 115.054169 0.867 116.070312 1.219 117.069794 2.892 124.075615 0.943 130.086227 0.655 134.096359 0.6 142.086182 11.845 148.111984 0.257 149.713593 0.579 149.716141 1.927 173.517334 0.7 173.522003 0.763 173.523819 1.002 173.527008 0.911 173.53064 0.637 200.143387 2.146 217.169312 0.552 218.154129 3.264 245.164871 3.988 246.148926 32.074001 263.175812 3.905 291.171173 1.627 292.154694 0.384 309.181244 1.961 360.228729 0.883 406.235077 5.627 END IONS BEGIN IONS TITLE=CCMSLIB00010138393 PEPMASS=406.234 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=MCE-DRUG NAME=lisinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138393 SCANS=8669 44.04948 0.642 56.049313 5.931 70.064865 2.29 83.072701 1.094 84.08046 100.0 84.086197 2.229 84.089378 1.798 84.092186 1.011 86.096107 0.782 91.054054 2.107 96.080597 1.857 116.070312 1.219 142.086182 4.859 173.517334 0.7 173.52713 0.911 173.53064 0.637 200.143372 1.796 217.169312 0.552 218.153946 1.264 245.165024 1.505 246.149109 11.985 263.175873 3.905 291.171173 1.627 309.181305 1.961 360.228729 0.883 406.235077 5.627 END IONS BEGIN IONS TITLE=CCMSLIB00010138394 PEPMASS=406.234 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=MCE-DRUG NAME=lisinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138394 SCANS=8670 44.04948 0.642 56.049313 5.931 70.064865 2.29 83.072701 1.094 84.080513 100.0 84.086082 1.943 84.0895 1.3 84.092239 1.011 86.096107 0.782 91.054054 2.107 96.080597 1.857 116.070465 1.017 142.086182 4.859 173.52713 0.911 200.14357 1.796 218.153946 1.264 246.149185 2.718 END IONS BEGIN IONS TITLE=CCMSLIB00010138395 PEPMASS=406.234 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=MCE-DRUG NAME=lisinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138395 SCANS=8671 84.080345 100.0 84.086304 2.502 84.089287 2.018 84.092125 1.091 116.070183 1.369 173.53064 0.715 200.142944 0.974 217.169312 0.619 245.164627 1.689 246.148926 13.453 263.175415 2.004 291.170929 0.777 309.181427 1.767 360.229095 0.635 END IONS BEGIN IONS TITLE=CCMSLIB00010138396 PEPMASS=406.234 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=MCE-DRUG NAME=lisinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138396 SCANS=8672 84.080559 100.0 84.086166 1.641 173.517334 1.636 245.165848 1.669 246.149384 16.351 263.176086 9.133 291.171295 3.804 309.181213 4.586 360.228516 2.066 406.235077 13.16 END IONS BEGIN IONS TITLE=CCMSLIB00010138397 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138397 SCANS=8673 42.033928 0.185 42.77301 0.193 56.013077 4.112 56.049465 1.452 57.028461 0.227 65.038528 0.163 70.028687 0.3 75.022888 0.628 76.030678 0.291 77.038506 0.614 82.065018 0.283 87.055252 0.198 89.038528 0.905 90.046318 0.485 91.054184 1.687 95.049088 0.677 99.055214 10.924 101.038467 0.235 102.046333 0.513 103.054131 0.223 104.049416 0.222 115.054153 3.177 116.049408 1.147 116.061974 0.537 117.057236 1.626 118.065071 0.987 119.049034 0.333 128.049393 0.871 128.061951 0.183 129.044647 0.461 129.057205 0.348 129.069809 0.798 130.065063 0.352 131.072891 0.665 132.080734 0.325 140.049377 0.591 141.05719 0.216 142.065048 1.98 142.07782 0.245 143.06044 0.21 143.072906 23.860001 143.075409 0.459 144.068115 0.35 144.080734 1.648 146.059967 0.401 147.067886 0.544 149.715485 0.869 149.717743 0.262 153.044449 0.234 153.102066 0.557 154.064972 0.187 155.060287 0.397 156.068237 0.496 157.075974 0.897 157.088562 1.718 157.101364 0.233 158.083862 1.731 158.096359 1.207 159.09166 18.173 167.060364 0.274 168.068314 0.453 169.07608 3.128 170.083893 3.854 171.080566 0.174 171.083023 0.629 171.091705 85.916 171.100311 0.512 171.102798 0.183 172.099533 5.255 173.519043 0.53 173.521683 0.414 173.525116 0.565 173.529907 0.421 175.063065 0.284 183.091782 0.974 184.099503 0.43 185.071014 0.52 185.107361 6.471 200.118225 0.435 228.099808 0.701 228.102448 0.416 228.113251 100.0 228.123795 0.497 228.126511 0.601 228.130325 0.283 243.149261 4.986 261.159729 9.111 419.244293 5.982 END IONS BEGIN IONS TITLE=CCMSLIB00010138398 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138398 SCANS=8674 91.054398 0.976 99.055237 29.723 129.069885 1.835 149.713531 1.166 159.091751 15.95 171.091888 12.317 172.099426 2.419 173.519043 1.521 173.529907 1.207 185.107498 2.911 228.11348 100.0 243.149475 4.328 261.159912 9.414 419.244293 17.146 END IONS BEGIN IONS TITLE=CCMSLIB00010138399 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138399 SCANS=8675 91.054398 1.269 99.055222 38.650002 129.069885 2.387 159.091736 20.74 171.091888 16.016001 172.099426 3.146 173.519043 1.977 185.107498 3.786 228.113495 100.0 243.149612 4.021 261.15976 3.583 END IONS BEGIN IONS TITLE=CCMSLIB00010138400 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138400 SCANS=8676 149.713531 6.8 159.091919 4.904 173.53067 7.041 228.113281 92.016998 419.244293 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138401 PEPMASS=419.244 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=MCE-DRUG NAME=Palosuran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138401 SCANS=8677 99.055275 9.735 159.091766 15.533 173.529083 1.13 228.113495 100.0 243.149384 4.328 261.159943 9.414 END IONS BEGIN IONS TITLE=CCMSLIB00010138402 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138402 SCANS=8678 43.029099 5.274 51.022888 0.532 55.017853 0.409 64.01812 5.764 65.038528 5.545 66.033745 9.459 67.041611 0.571 68.024239 0.681 77.03849 0.346 79.054108 1.173 80.049385 0.351 81.044655 0.745 82.028648 1.7 91.028969 6.473 91.054161 8.576 93.044632 4.921 94.052452 1.746 95.049103 0.417 103.054092 1.861 105.044586 0.48 105.069756 2.174 107.048996 0.858 108.044258 0.611 109.064735 1.969 118.039825 0.753 119.049004 6.906 119.06028 0.91 120.055527 0.945 121.039528 22.320999 122.047318 3.198 131.048996 2.94 132.055649 0.588 135.044037 0.724 135.055145 0.751 135.066422 0.529 136.050491 0.98 139.05014 1.195 140.057922 2.52 141.069931 0.343 145.050659 0.641 146.03479 24.525999 147.042511 2.054 149.059525 1.296 149.713165 0.394 149.715942 2.103 150.053421 0.635 151.061356 0.953 159.066574 0.42 160.05043 1.401 163.05336 0.623 163.06134 100.0 163.069336 0.497 164.045364 0.429 164.069214 4.835 165.053238 0.372 166.064972 0.452 173.518127 0.91 173.521957 0.905 173.524261 1.229 177.077057 2.447 253.108261 0.592 281.103516 8.805 299.113922 32.179001 428.157715 0.729 END IONS BEGIN IONS TITLE=CCMSLIB00010138403 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138403 SCANS=8679 119.048897 6.447 121.039238 2.116 146.034836 2.74 163.06134 100.0 173.518127 1.023 173.524811 1.381 281.103546 1.682 299.113953 36.165001 428.157715 0.819 END IONS BEGIN IONS TITLE=CCMSLIB00010138404 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138404 SCANS=8680 119.048866 6.447 121.039238 2.116 146.034836 2.74 163.06134 100.0 173.524811 1.381 END IONS BEGIN IONS TITLE=CCMSLIB00010138405 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138405 SCANS=8681 119.048935 16.483 163.061371 91.202003 173.518127 3.626 281.103699 4.439 299.114044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138406 PEPMASS=428.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemetrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]2)c(=O)[nH]1 INCHI=InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 INCHIAUX=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138406 SCANS=8682 163.061081 8.231 281.103455 4.65 299.113892 100.0 428.157715 2.265 END IONS BEGIN IONS TITLE=CCMSLIB00010138407 PEPMASS=137.071 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=MCE-DRUG NAME=1-methylnicotinamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cccc(C(N)=O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138407 SCANS=8683 41.026108 0.113 41.038624 0.965 42.033852 2.619 43.017925 0.109 44.01305 0.594 46.994869 0.243 46.997059 0.191 50.015198 0.333 51.022984 3.13 52.018253 0.129 52.030823 4.038 53.038578 8.087 53.041489 0.185 54.033821 0.167 55.017868 0.137 55.054295 0.482 56.964699 10.465 56.967991 0.263 59.977367 0.187 60.481232 0.483 61.010521 0.168 62.989807 2.444 63.997623 7.221 65.038506 8.01 66.033813 0.507 66.046394 0.743 67.041649 2.076 67.054169 4.303 67.992973 1.17 68.013138 0.07 68.025688 0.195 68.049355 0.57 68.982536 0.81 69.486412 4.569 74.975243 0.703 76.018166 0.114 76.998161 14.288 77.002991 0.258 77.005951 0.159 77.038528 0.084 77.499725 0.208 77.98777 1.389 78.033775 4.365 78.491692 11.344 78.496979 0.167 78.499817 0.194 79.016327 0.153 79.021095 2.884 79.041641 6.712 80.049431 1.838 81.057327 0.064 82.06514 1.171 86.003433 41.888 86.009033 0.66 86.012924 0.6 86.015511 0.366 86.019127 0.156 86.505005 0.701 86.993263 0.372 87.005592 0.242 87.496979 4.629 88.50621 0.348 89.999588 0.209 90.483475 0.226 92.049446 2.478 93.057304 5.678 94.028732 0.127 94.057129 0.145 94.061325 0.083 94.065132 44.905998 94.068077 0.533 94.071426 0.822 94.075867 0.561 94.078842 0.405 94.083061 0.191 95.008736 11.176 95.036591 1.507 95.049118 0.753 95.510391 0.148 96.044373 10.878 96.050644 0.152 96.502411 0.295 97.511467 1.018 97.995354 0.307 99.488358 1.312 100.982552 0.143 104.014091 0.958 105.044731 0.074 106.028725 0.608 106.516792 0.629 107.000343 0.533 107.989548 0.265 108.044273 1.102 108.493515 11.484 108.501465 0.185 108.995049 0.347 109.052345 0.086 109.076042 0.276 109.987152 0.146 110.060043 16.458 110.063553 0.155 110.06739 0.22 112.039375 0.65 116.005257 22.827999 116.013374 0.332 116.024185 0.196 116.506676 0.86 116.994797 0.389 117.498802 27.434 117.507004 0.467 117.518173 0.249 118.000038 0.819 118.500969 0.205 119.060425 0.59 120.001457 1.315 125.010567 9.176 125.047165 0.236 125.511909 0.35 126.504028 0.84 127.513275 1.902 128.01445 0.158 129.006805 1.217 136.518707 0.242 137.046387 0.526 137.051224 0.383 137.071014 100.0 137.079849 2.038 137.090744 0.628 137.095779 0.849 137.102753 0.342 138.055069 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010138408 PEPMASS=137.071 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=MCE-DRUG NAME=1-methylnicotinamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cccc(C(N)=O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138408 SCANS=8684 41.03857 0.965 42.033802 2.619 44.01305 0.594 46.994869 0.243 46.997059 0.191 51.022892 1.771 52.030708 0.604 53.038509 8.087 53.041489 0.185 54.033764 0.167 56.964699 10.465 56.967991 0.263 59.977367 0.187 60.481232 0.483 61.010521 0.168 62.989807 2.444 63.997623 7.221 65.038452 8.01 66.033752 0.398 66.04631 0.689 67.041504 0.523 67.0541 4.303 67.992973 1.17 68.049355 0.57 68.982536 0.81 69.486412 4.569 74.975243 0.703 76.998161 14.288 77.002991 0.258 77.005951 0.159 77.499725 0.208 77.98777 1.389 78.033691 4.365 78.491692 11.344 78.496979 0.167 78.499817 0.194 79.016327 0.153 79.021095 2.884 79.041519 5.081 80.049324 1.838 82.06501 0.233 86.003433 41.888 86.009033 0.66 86.012924 0.6 86.015511 0.366 86.019127 0.156 86.505005 0.701 86.993263 0.372 87.005592 0.242 87.496979 4.629 88.50621 0.348 89.999588 0.209 90.483475 0.226 92.049393 2.478 93.057236 5.678 94.057129 0.145 94.065041 44.905998 94.071426 0.822 94.075867 0.561 94.078842 0.405 94.083061 0.191 95.008736 11.176 95.049042 0.753 95.510391 0.148 96.044296 10.878 96.050644 0.152 96.502411 0.295 97.511467 1.018 97.995354 0.307 99.488358 1.312 100.982552 0.143 104.014091 0.958 106.028725 0.608 106.516792 0.629 107.000343 0.533 107.989548 0.265 108.044273 1.102 108.493515 11.484 108.501465 0.185 108.995049 0.347 109.076042 0.276 109.987152 0.146 110.060005 16.458 110.06739 0.22 116.005257 22.827999 116.013374 0.332 116.024185 0.196 116.506676 0.86 116.994797 0.389 117.498802 27.434 117.507004 0.467 117.518173 0.249 118.000038 0.819 118.500969 0.205 119.060425 0.59 120.001457 1.315 125.010567 9.176 125.047165 0.236 125.511909 0.35 126.504028 0.84 127.513275 1.902 128.01445 0.158 129.006805 1.217 136.518707 0.242 137.046387 0.526 137.051224 0.383 137.071014 100.0 137.079849 2.038 137.090744 0.628 137.095779 0.849 137.102753 0.342 138.055069 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010138409 PEPMASS=137.071 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=MCE-DRUG NAME=1-methylnicotinamide (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cccc(C(N)=O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138409 SCANS=8685 41.038559 3.892 42.033802 10.562 44.013062 2.395 46.994869 0.982 51.022881 7.142 52.030708 2.435 53.038506 32.618 53.041489 0.747 54.033764 0.672 56.964691 42.212002 56.967991 1.061 56.969582 0.865 59.977367 0.756 60.481197 1.948 61.010521 0.676 62.989803 9.859 63.997623 29.125999 65.038452 32.308998 66.033752 1.607 66.04631 2.781 67.041458 2.109 67.0541 17.357 67.992981 2.854 68.049355 2.299 68.982521 3.266 69.486412 18.429001 74.975235 2.228 76.998161 32.616001 77.499596 0.829 77.987778 5.601 78.033684 17.607 78.491684 45.755001 78.496979 0.675 78.499817 0.783 79.021095 6.092 79.041519 20.493 80.049332 7.415 86.003433 97.470001 86.009102 1.461 86.012909 1.619 86.01564 0.809 86.505135 1.405 86.993225 1.499 87.496971 18.672001 89.999588 0.845 92.049408 9.278 93.05722 22.902 94.065033 100.0 94.071602 1.824 94.075783 1.186 94.07888 0.981 95.008728 27.288 95.049088 3.036 96.044289 43.877998 96.502411 1.19 97.511414 2.321 104.014114 0.731 108.044243 1.539 108.493385 0.848 110.060005 43.444 119.060455 1.468 125.047165 0.95 137.070984 7.479 END IONS BEGIN IONS TITLE=CCMSLIB00010138410 PEPMASS=137.071 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=MCE-DRUG NAME=1-methylnicotinamide (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cccc(C(N)=O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138410 SCANS=8686 56.964729 0.398 74.975281 0.174 76.998795 0.461 79.021103 0.618 86.003517 1.567 90.483566 0.226 93.058029 0.172 94.065071 7.528 95.008759 8.288 96.044334 0.28 97.511513 0.26 97.995354 0.307 99.488853 0.459 104.01413 0.958 106.028831 0.236 106.5168 0.629 107.000343 0.533 107.989578 0.265 108.044266 0.346 108.49353 11.484 108.500931 0.185 108.995049 0.347 110.06002 2.517 116.005257 22.827999 116.013374 0.332 116.024185 0.196 116.506676 0.86 116.994797 0.389 117.498802 27.434 117.507004 0.467 117.518173 0.249 118.000038 0.819 118.500969 0.205 120.001457 1.315 125.010567 9.176 125.511909 0.35 126.504028 0.84 127.513275 1.902 128.01445 0.158 129.006805 1.217 136.518707 0.242 137.046387 0.526 137.051224 0.383 137.071014 100.0 137.079849 2.038 137.090744 0.628 137.095779 0.849 137.102753 0.342 138.055084 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010138411 PEPMASS=137.071 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=MCE-DRUG NAME=1-methylnicotinamide (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cccc(C(N)=O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138411 SCANS=8687 41.038597 0.782 42.033806 2.957 44.013031 0.872 46.997059 0.425 51.022953 0.654 53.038521 8.303 56.96471 10.809 60.481281 0.704 62.989822 1.674 63.997623 5.784 65.03846 5.867 67.041626 0.416 67.054108 7.15 67.992973 2.606 68.049362 0.921 68.982597 0.507 69.486412 3.643 74.975243 1.566 76.998146 31.816999 77.002991 0.573 77.005951 0.353 77.499847 0.463 77.987755 1.022 78.033699 3.795 78.491699 9.705 79.016327 0.34 79.021088 6.423 79.041512 2.978 80.049316 3.668 82.06501 0.518 86.003426 93.278 86.008995 1.469 86.012939 1.336 86.015434 0.815 86.019127 0.347 86.504936 1.562 86.993378 0.317 87.005592 0.539 87.496986 3.711 88.50621 0.775 90.483337 0.334 92.049385 5.519 93.057228 7.298 94.057129 0.323 94.065033 100.0 94.071327 1.829 94.075912 1.25 94.078819 0.902 94.083061 0.426 95.008728 24.888 95.048973 0.995 95.510391 0.33 96.044296 20.433001 96.050644 0.338 97.511482 2.267 99.488182 2.923 100.982552 0.319 104.013924 0.517 106.028679 1.354 106.516777 0.554 107.989517 0.522 108.044289 2.454 108.493477 6.929 108.50219 0.303 109.076042 0.615 109.987152 0.325 110.060005 36.650002 110.06739 0.491 117.498795 1.392 119.06041 1.314 137.071014 37.957001 138.055038 0.821 END IONS BEGIN IONS TITLE=CCMSLIB00010138412 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138412 SCANS=8688 42.033901 14.628 42.79718 1.551 42.799538 1.921 51.02301 1.859 54.033909 0.934 56.049442 7.997 67.029129 0.93 68.049492 14.477 69.044662 24.233999 70.065094 1.483 72.044472 0.524 77.038628 4.412 78.033905 0.598 78.04644 3.241 80.049332 1.08 82.052551 1.544 83.060356 1.033 88.030846 0.519 89.038643 1.606 91.05426 1.317 95.049202 4.65 95.060448 0.666 96.044395 0.628 96.068275 0.945 97.039589 1.093 97.075958 62.014 97.082825 1.157 97.086174 0.989 102.046463 3.591 103.054291 7.136 104.049507 1.546 104.062096 2.216 105.033592 0.589 105.044792 0.814 106.041336 1.122 107.049255 0.467 114.046463 2.308 115.054268 3.115 116.049538 1.042 118.065155 1.255 119.049255 0.44 125.070671 5.824 128.049545 1.405 129.044876 0.487 129.057373 0.72 130.041321 0.801 130.065292 0.536 131.04924 10.67 132.044418 1.735 132.057022 11.141 133.052277 0.866 135.044388 0.974 136.050751 1.765 140.045639 0.934 140.049606 0.855 145.052383 0.479 145.064865 0.596 146.06015 4.466 147.067963 1.037 148.051514 0.877 149.05983 1.034 149.707001 0.787 149.7099 1.686 149.713867 2.032 149.716125 2.733 149.721634 1.055 149.72963 0.646 151.075333 3.51 153.044968 0.722 155.060577 0.632 158.060272 0.622 159.044266 0.912 160.03949 1.037 160.051987 8.581 160.075912 0.793 161.047272 0.998 164.082428 1.388 168.076828 3.113 170.060226 0.486 173.520813 1.381 173.52388 1.487 173.526489 0.465 173.52887 1.247 174.055267 3.147 174.068192 2.197 175.063004 8.286 175.075592 20.632 176.070892 3.033 179.056793 1.894 179.060577 1.676 180.055939 0.819 180.064255 1.322 181.076248 0.981 182.071472 0.793 183.079407 0.787 184.087219 0.622 185.047546 1.244 185.071182 1.077 186.102783 0.569 187.087051 0.601 188.070862 1.255 190.081299 0.446 190.086502 25.231001 196.087128 0.447 196.107819 1.14 199.074219 0.486 199.087112 1.739 207.087936 2.924 212.082275 0.986 214.09787 0.946 215.081833 0.479 215.105743 1.003 217.097473 1.829 221.102768 1.119 224.082642 1.21 224.118973 0.985 226.061752 0.682 226.098373 1.825 227.069305 0.69 227.081924 2.183 227.106552 1.512 228.077271 1.969 228.114487 1.083 229.09787 0.588 231.113495 0.923 235.119049 4.72 238.09787 0.651 240.07724 0.449 240.113541 0.654 242.093048 5.371 242.129333 1.966 243.100677 3.516 245.128784 2.06 252.077454 2.544 252.114059 2.467 254.05658 0.556 254.093079 2.56 254.128906 0.911 256.072205 1.474 256.108551 4.414 258.124023 4.086 266.093506 1.258 267.088684 1.667 270.088196 10.454 270.124512 13.344 271.131561 1.133 280.108826 4.494 284.103333 4.7 285.098663 1.494 285.10321 1.434 285.111359 1.447 285.134491 0.481 286.119202 19.063999 286.155487 17.313 295.082855 0.469 295.085938 0.951 295.121094 1.74 296.06723 0.633 296.13855 2.362 297.098633 1.389 298.119598 11.587 299.116608 1.057 304.129913 3.497 312.098755 0.457 313.093933 4.573 313.130432 3.147 314.107574 1.073 314.150452 56.662998 323.150055 0.963 324.12207 0.522 325.129028 1.447 327.109863 1.483 329.125061 6.079 341.125092 7.516 341.163025 2.025 342.133057 1.22 352.15274 1.611 355.140686 1.848 357.156097 23.809 369.156677 8.849 385.187683 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138413 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138413 SCANS=8689 42.033726 8.324 42.79718 1.551 42.799538 1.921 56.049286 7.997 68.049255 3.041 69.044479 24.233999 70.065002 1.483 80.049332 1.08 82.052391 1.544 83.060249 0.909 97.039528 1.093 97.075745 62.014 97.082825 1.157 97.086174 0.989 125.070618 5.824 135.044479 0.974 136.050827 1.765 140.045639 0.934 146.060013 1.432 148.051514 0.877 149.05983 1.034 149.7099 1.686 151.075256 3.51 160.052017 1.959 164.082428 1.388 168.076736 3.113 173.51889 1.136 173.520813 1.381 173.52887 1.247 174.055038 1.111 174.069168 0.899 175.062637 4.187 175.075485 9.644 176.071075 3.033 179.056793 1.894 180.064148 1.322 185.047821 1.244 188.070999 1.255 190.086502 25.231001 196.107819 1.14 199.087158 1.739 207.087891 2.924 214.097641 0.946 215.105759 1.003 217.097595 1.829 221.102768 1.119 224.083557 1.075 224.118973 0.985 226.098465 1.825 227.081909 2.183 227.106796 1.512 228.077454 1.969 228.114487 1.083 231.113663 0.923 235.119049 4.72 242.093246 5.371 242.129471 1.966 243.100616 3.516 245.128769 2.06 252.077744 2.544 252.114212 2.467 254.09343 2.56 254.128906 0.911 256.072388 1.474 256.108612 4.414 258.123993 4.086 266.093506 1.258 267.088837 1.667 270.088531 10.454 270.124634 13.344 271.130951 1.133 280.108856 4.494 284.103119 4.7 285.10321 1.434 286.119385 12.076 286.155701 7.011 295.085938 0.951 295.12149 1.74 296.137848 2.362 297.098602 1.389 298.11969 11.587 299.116608 1.057 304.130005 3.497 313.094421 4.459 313.131134 2.021 314.107574 1.073 314.150604 35.624001 323.150055 0.963 325.128448 1.447 327.109863 1.483 329.125153 6.079 341.125122 7.516 341.163025 2.025 342.133057 1.22 352.15274 1.611 355.140686 1.848 357.156311 18.771999 369.156677 8.849 385.187683 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138414 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138414 SCANS=8690 42.033756 13.424 56.049335 12.895 68.049255 4.904 69.044525 39.077999 70.065002 2.392 80.049332 1.742 82.052391 2.489 83.060249 1.466 97.039528 1.762 97.075867 100.0 125.070869 7.168 135.044479 1.571 136.050827 2.846 140.045639 1.507 146.060013 2.309 148.051514 1.415 149.05983 1.668 151.075653 4.935 160.052017 3.159 164.082428 2.239 168.076889 5.021 173.521469 2.227 174.055038 1.791 174.069168 1.45 175.062637 6.751 175.075897 14.308 176.071075 4.89 179.056793 3.054 180.064148 2.131 185.047821 2.006 188.070999 2.023 190.08667 40.685001 199.087158 2.805 207.088379 4.715 214.097641 1.525 215.105759 1.618 217.097931 2.95 221.102768 1.804 224.083557 1.734 224.118973 1.589 226.098465 2.943 227.082123 3.52 227.106796 2.439 228.077454 3.175 228.114487 1.746 231.113663 1.489 235.119629 2.251 242.093246 8.662 242.129471 3.171 243.101273 5.67 245.129013 1.732 252.077744 4.102 252.114212 3.978 254.093689 4.128 254.128906 1.468 256.072388 2.378 256.108765 7.118 258.124512 4.505 266.093506 2.028 267.088837 2.688 270.088715 16.858 270.124847 21.518999 280.108856 7.247 284.103638 7.579 285.10321 2.312 286.119934 10.042 286.156158 4.367 295.085938 1.534 295.12149 2.805 296.136322 1.493 297.098602 2.24 298.120148 18.684 299.116608 1.704 304.131073 2.32 313.094635 7.19 313.131775 3.259 314.151459 8.455 327.109863 2.391 329.12616 4.304 341.125793 12.12 357.158051 2.183 369.158051 4.444 END IONS BEGIN IONS TITLE=CCMSLIB00010138415 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138415 SCANS=8691 42.79718 1.551 42.799538 1.921 149.7099 1.686 173.51889 1.136 173.52887 1.247 314.151306 1.595 357.156921 1.922 385.187683 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138416 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138416 SCANS=8692 42.033566 3.735 56.049156 6.842 69.044266 12.223 97.075569 100.0 97.082825 2.562 97.086174 2.189 125.070419 12.89 151.074905 7.77 168.076492 4.227 173.520081 2.771 175.075119 21.346001 190.085983 19.292 196.107819 2.524 207.087296 5.452 217.097046 2.493 227.081619 3.694 235.118881 10.447 243.099747 5.875 245.128632 4.559 254.092804 2.323 256.108093 2.928 258.123657 9.043 270.087402 3.756 270.123901 8.402 271.130951 2.508 284.102356 6.934 286.11908 26.729 286.155518 15.518 296.138428 5.229 298.118378 9.212 304.129578 7.74 313.093811 3.403 313.129974 2.447 314.107574 2.376 314.150452 78.848999 323.150055 2.13 325.128448 3.204 329.124725 13.455 341.123962 9.636 341.163025 4.482 342.133057 2.7 352.15274 3.567 355.140686 4.089 357.156128 41.550999 369.15625 19.586 385.187622 20.774 END IONS BEGIN IONS TITLE=CCMSLIB00010138417 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138417 SCANS=8693 42.033752 13.424 56.049335 12.895 68.049255 4.904 69.044518 39.077999 70.065002 2.392 80.049332 1.742 82.052391 2.489 83.060249 1.466 97.039528 1.762 97.075859 100.0 125.070869 7.168 135.044479 1.571 136.050827 2.846 140.045639 1.507 146.060013 2.309 148.051514 1.415 149.05983 1.668 151.075653 4.935 160.052017 3.159 164.082428 2.239 168.076889 5.021 173.520889 2.08 174.055038 1.791 174.069168 1.45 175.062637 6.751 175.075897 14.308 176.071075 4.89 179.056793 3.054 180.064148 2.131 185.047821 2.006 188.070999 2.023 190.086685 40.685001 199.087158 2.805 207.088379 4.715 214.097641 1.525 215.105759 1.618 217.097931 2.95 221.102768 1.804 224.083557 1.734 224.118973 1.589 226.098465 2.943 227.082123 3.52 227.106796 2.439 228.077454 3.175 228.114487 1.746 231.113663 1.489 235.119629 2.251 242.093246 8.662 242.129471 3.171 243.101273 5.67 245.129013 1.732 252.077744 4.102 252.114212 3.978 254.093689 4.128 254.128906 1.468 256.072388 2.378 256.108765 7.118 258.124512 4.505 266.093506 2.028 267.088837 2.688 270.088715 16.858 270.125 21.518999 280.108856 7.247 284.103638 7.579 285.10321 2.312 286.119934 10.042 286.156158 4.367 295.085938 1.534 295.12149 2.805 296.136322 1.493 297.098602 2.24 298.120117 18.684 299.116608 1.704 304.131073 2.32 313.094635 7.19 313.131775 3.259 314.151459 8.455 327.109863 2.391 329.12616 4.304 341.125763 12.12 357.158051 2.183 369.158051 4.444 END IONS BEGIN IONS TITLE=CCMSLIB00010138418 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138418 SCANS=8694 42.79718 1.551 42.799538 1.921 149.7099 1.686 173.52887 1.247 314.151306 1.595 357.156921 1.922 385.187622 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138419 PEPMASS=385.187 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=MCE-DRUG NAME=Istradefylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ INCHIAUX=IQVRBWUUXZMOPW-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138419 SCANS=8695 42.033566 3.735 56.049156 6.842 69.044266 12.223 97.075539 100.0 97.082825 2.562 97.086174 2.189 125.070419 12.89 151.074905 7.77 168.076492 4.227 175.075119 21.346001 190.085983 19.292 196.107819 2.524 207.087296 5.452 217.097046 2.493 227.081619 3.694 235.118881 10.447 243.099747 5.875 245.128632 4.559 254.092804 2.323 256.108093 2.928 258.123657 9.043 270.087402 3.756 270.123901 8.402 271.130951 2.508 284.102356 6.934 286.119019 26.729 286.155518 15.518 296.138428 5.229 298.118378 9.212 304.129578 7.74 313.093811 3.403 313.129974 2.447 314.107574 2.376 314.15036 78.848999 323.150055 2.13 325.128448 3.204 329.124725 13.455 341.123962 9.636 341.163025 4.482 342.133057 2.7 352.15274 3.567 355.140686 4.089 357.155975 41.550999 369.15625 19.586 385.187622 20.774 END IONS BEGIN IONS TITLE=CCMSLIB00010138420 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138420 SCANS=8696 41.026093 0.774 42.033913 7.905 43.041759 0.527 44.049492 2.683 47.582279 0.88 47.584972 1.194 54.033909 1.292 55.041721 1.439 56.049473 10.212 57.057293 2.517 58.065048 13.003 67.041702 0.443 68.049446 2.404 69.044739 3.785 70.065033 51.557999 70.069572 0.912 71.072807 6.438 72.044304 1.361 72.080605 3.663 79.053871 0.664 80.049332 0.857 81.044754 0.536 81.057365 0.326 82.052574 0.858 82.065033 5.4 83.060371 15.004 84.044403 0.661 84.080711 2.939 85.07589 5.22 86.060242 0.82 86.083702 0.986 91.054192 2.125 94.065208 1.306 95.049126 2.854 96.044456 0.84 96.068222 0.356 96.080688 0.889 97.075966 38.341 97.083717 0.736 98.059967 2.876 98.083786 100.0 98.090462 1.457 98.098457 0.948 99.091591 6.43 100.075554 5.872 101.107185 7.948 103.054321 1.287 105.06987 1.586 107.048988 2.096 109.06472 1.215 109.075546 0.659 111.091652 21.672001 112.07563 4.075 112.099548 0.738 113.107285 34.081001 114.091263 2.477 114.115067 11.667 119.049042 2.702 120.080902 1.043 121.028488 0.77 121.064713 2.328 122.036171 5.42 122.096344 0.793 123.043991 0.985 123.091728 0.998 124.09938 4.186 125.05999 0.751 125.107292 0.749 127.123093 0.93 131.049316 1.052 133.064896 1.013 134.096497 4.616 135.080505 1.595 137.059784 2.66 137.10733 3.881 138.115158 2.67 139.122925 2.495 140.09491 0.831 147.04422 2.033 149.05986 1.864 149.713287 0.415 149.716354 1.795 155.117935 12.221 161.059982 3.249 163.075653 1.5 173.5159 0.781 173.518814 1.06 173.521194 1.24 173.524765 1.255 173.532974 0.727 179.070602 3.108 260.176208 0.745 264.146576 0.905 279.170837 9.35 428.255005 53.625 END IONS BEGIN IONS TITLE=CCMSLIB00010138421 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138421 SCANS=8697 42.03384 3.567 44.049427 2.683 47.582279 0.88 47.584972 1.194 56.04937 10.212 57.057224 2.517 58.065014 13.003 68.049324 2.404 70.064957 51.557999 70.069572 0.912 71.072777 6.438 72.044304 1.361 72.080605 3.663 79.053871 0.664 80.049332 0.857 82.064995 5.4 83.060188 4.156 84.044403 0.661 84.080688 2.939 85.075859 5.22 86.060242 0.82 86.083702 0.986 91.054176 2.125 94.065208 1.306 95.049126 2.854 96.044456 0.84 96.080688 0.889 97.07589 38.341 97.083717 0.736 98.059929 2.876 98.08371 100.0 98.090462 1.457 98.098457 0.948 99.091591 6.43 100.075554 5.872 101.10717 7.948 103.054321 1.287 105.06987 1.586 107.048988 2.096 109.06472 1.215 109.075546 0.659 111.091614 21.672001 112.075584 4.075 112.099556 0.738 113.107231 34.081001 114.091263 2.477 114.115044 11.667 119.049042 2.702 120.080902 1.043 121.028488 0.77 121.064713 2.328 122.036148 5.42 122.096344 0.793 123.043991 0.985 123.091728 0.998 124.09938 4.186 125.05999 0.751 125.107292 0.749 127.123093 0.93 131.049316 1.052 133.064896 1.013 134.096497 4.616 135.080505 1.595 137.059753 2.66 137.10733 3.881 138.115158 2.67 139.122925 2.495 140.09491 0.831 147.04422 2.033 149.05986 1.864 155.117889 9.541 161.059982 3.249 163.075653 1.5 173.5159 0.781 173.518814 1.06 173.520828 1.24 173.524796 1.137 173.532974 0.727 179.070694 3.108 260.176208 0.745 264.146576 0.905 279.170898 9.35 428.255005 53.625 END IONS BEGIN IONS TITLE=CCMSLIB00010138422 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138422 SCANS=8698 42.03384 3.567 44.049427 2.683 56.049366 10.212 57.057224 2.517 58.065018 13.003 68.049324 2.404 70.064957 51.557999 70.069572 0.912 71.072777 6.438 72.044304 1.361 72.080582 3.663 79.053871 0.664 80.049332 0.857 82.065002 5.4 83.060188 4.156 84.044403 0.661 84.080688 2.939 85.075851 5.22 86.060242 0.82 86.083702 0.986 91.054176 2.125 94.065208 1.306 95.049126 2.854 96.044456 0.84 96.080688 0.889 97.075897 38.341 97.083717 0.736 98.059929 2.876 98.08371 100.0 98.090462 1.457 98.098457 0.948 99.091583 6.43 100.075577 5.872 101.107162 7.948 103.054321 1.287 105.06987 1.586 107.048988 2.096 109.06472 1.215 109.075546 0.659 111.091606 21.672001 112.075584 4.075 112.099556 0.738 113.107239 34.081001 114.091263 2.477 114.115051 11.667 119.049095 2.702 120.080902 1.043 121.028488 0.77 121.064713 2.328 122.036148 5.42 122.096344 0.793 123.043991 0.985 123.091728 0.998 124.099403 4.186 125.05999 0.751 125.107292 0.749 127.123093 0.93 131.049316 1.052 133.064896 1.013 134.096497 4.616 135.080505 1.595 137.059753 2.66 137.107285 3.881 138.115158 2.67 139.122925 2.495 140.09491 0.831 147.04422 2.033 149.05986 1.864 155.117996 8.892 161.059982 3.249 163.075729 1.5 173.516525 0.733 173.520493 1.046 173.532516 0.719 179.070511 1.717 264.14682 0.905 END IONS BEGIN IONS TITLE=CCMSLIB00010138423 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138423 SCANS=8699 47.582279 1.641 47.584972 2.227 155.117645 1.895 173.518814 1.976 279.170441 7.735 428.254883 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138424 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138424 SCANS=8700 98.083763 2.241 113.107239 2.67 155.11763 7.614 173.51532 2.311 173.524796 3.367 173.533417 2.151 279.170807 27.679001 428.255188 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138425 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138425 SCANS=8701 56.049389 5.782 58.065002 11.183 70.064949 40.613998 72.080734 3.494 82.064949 3.687 85.07589 3.913 97.075836 33.695999 98.083687 100.0 99.091599 10.595 100.075478 8.324 101.10717 22.413 111.091629 28.448 112.075607 5.576 113.107224 54.469002 114.115021 20.514 119.048813 3.572 124.099304 4.989 137.107498 7.226 138.115143 4.515 155.117905 50.661999 161.059967 9.028 163.075531 4.415 173.521103 6.583 179.070786 16.506001 260.176208 3.953 264.146271 3.854 279.171539 20.987 END IONS BEGIN IONS TITLE=CCMSLIB00010138426 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138426 SCANS=8702 42.033829 3.567 44.049427 2.683 56.049374 10.212 57.057224 2.517 58.065018 13.003 68.049324 2.404 70.064964 51.557999 70.069572 0.912 71.072777 6.438 72.044304 1.361 72.080582 3.663 79.053871 0.664 80.049332 0.857 82.064972 5.4 83.060226 4.156 84.044403 0.661 84.080688 2.939 85.075859 5.22 86.060242 0.82 86.083702 0.986 91.054176 2.125 94.065208 1.306 95.049103 2.854 96.044456 0.84 96.080688 0.889 97.075905 38.341 97.083717 0.736 98.059929 2.876 98.083717 100.0 98.090462 1.457 98.098457 0.948 99.091591 6.43 100.075554 5.872 101.107193 7.948 103.054321 1.287 105.06987 1.586 107.048988 2.096 109.06472 1.215 109.075546 0.659 111.091614 21.672001 112.075577 4.075 112.099556 0.738 113.107246 34.081001 114.091263 2.477 114.115074 11.667 119.049095 2.702 120.080902 1.043 121.028488 0.77 121.064713 2.328 122.036194 5.42 122.096344 0.793 123.043991 0.985 123.091728 0.998 124.099449 4.186 125.05999 0.751 125.107292 0.749 127.123093 0.93 131.049316 1.052 133.064896 1.013 134.096466 4.616 135.080505 1.595 137.059753 2.66 137.107285 3.881 138.115158 2.67 139.122925 2.495 140.09491 0.831 147.04422 2.033 149.05986 1.864 155.117981 8.892 161.059982 3.249 163.075729 1.5 173.516525 0.733 173.532516 0.719 179.070511 1.717 264.14682 0.905 END IONS BEGIN IONS TITLE=CCMSLIB00010138427 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138427 SCANS=8703 98.083763 2.241 113.107239 2.67 155.117599 7.614 173.51532 2.311 173.533417 2.151 279.170776 27.679001 428.255219 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138428 PEPMASS=1019.45 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=MCE-DRUG NAME=Octreotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O INCHI=InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1 INCHIAUX=DEQANNDTNATYII-OULOTJBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138428 SCANS=8704 84.080582 37.964001 120.080887 67.961998 129.101898 41.134998 149.717285 36.805 173.517685 79.727997 173.521149 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138432 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138432 SCANS=8708 41.267616 0.145 42.033871 1.53 43.041702 0.199 44.049484 55.146 44.051613 1.697 44.053936 0.511 58.06506 0.55 61.010635 0.36 63.02293 0.551 70.065224 0.314 79.020966 0.896 79.054337 0.267 87.022934 0.396 89.038589 0.585 91.054192 1.755 95.049042 0.336 98.015083 0.195 102.046402 0.503 103.054413 0.306 104.062202 0.264 105.069878 0.474 107.049133 0.867 111.022926 0.198 113.038574 0.355 115.054207 4.879 116.06205 0.284 117.057999 0.204 117.069878 0.665 120.080803 0.2 122.015091 0.182 125.015289 0.967 126.046448 0.401 128.061996 0.949 129.069992 0.52 130.065094 0.71 130.077667 0.44 131.073029 1.027 132.08078 1.315 133.088623 1.163 137.038681 0.302 138.023239 0.17 139.054245 5.487 140.062057 0.31 141.010178 1.214 144.080902 1.935 145.088669 1.021 146.096115 0.466 149.015396 0.697 149.038666 0.231 149.70433 0.196 149.712753 0.344 149.716232 0.594 149.718399 0.312 149.726761 0.225 150.046417 1.986 151.031021 0.418 151.05426 0.775 152.062088 8.505 154.042206 0.208 158.096313 0.333 159.105072 0.308 161.038574 0.586 162.023376 0.461 162.046494 0.817 163.054291 6.27 164.026199 0.237 164.062119 9.704 165.010773 0.136 165.034363 0.141 165.061676 0.411 165.069962 67.717003 165.073135 0.277 165.078125 0.326 165.080719 0.212 166.042252 0.674 166.069504 0.229 166.077805 35.194 166.085999 0.218 167.049789 0.872 168.057098 1.687 169.064957 1.047 173.519623 0.289 173.523605 0.345 173.525665 0.304 174.046585 0.893 175.054352 0.291 176.06221 4.905 177.069992 0.414 178.042252 0.588 178.077866 0.851 179.049332 0.992 179.060455 0.17 180.057175 5.843 181.064835 0.754 183.080734 1.231 185.038696 0.838 186.023438 0.306 186.046539 1.053 187.054367 0.908 188.062195 0.809 189.069977 7.135 190.065231 0.472 190.077744 2.415 191.072952 0.439 191.085587 6.318 192.057144 0.268 192.080719 0.21 192.093552 1.73 193.064972 1.363 193.076202 0.346 194.072769 15.748 195.080246 0.37 198.046494 0.44 199.031128 0.336 199.05423 0.326 200.06218 2.68 201.046753 18.424999 201.055252 0.201 201.067337 0.251 201.069977 1.194 202.018097 0.146 202.07785 4.491 203.073151 0.172 203.085571 0.874 204.056946 0.179 204.080811 0.473 205.064941 4.829 206.072922 0.191 207.080963 0.451 212.038391 0.285 212.047165 0.181 215.026108 27.118 216.080994 0.207 217.088806 0.351 218.072891 5.383 219.0681 0.647 219.080734 9.999 220.075989 1.453 220.088577 14.378 221.083954 0.301 221.09639 1.86 227.025925 0.206 227.062714 0.442 228.03389 2.093 229.028473 0.274 229.041809 38.376999 229.076202 0.146 232.075958 0.2 233.084122 0.194 234.091675 1.189 236.107498 1.303 239.025742 0.572 241.042099 0.63 255.057495 1.685 256.052826 1.191 257.073273 0.282 268.263947 0.554 270.066254 0.232 271.076599 0.558 286.09967 100.0 286.174774 0.598 286.272766 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138433 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138433 SCANS=8709 42.033871 1.53 43.041702 0.199 44.049484 55.146 44.051613 1.697 44.053936 0.511 58.06506 0.55 61.010635 0.36 70.065224 0.314 79.020966 0.896 79.054337 0.267 91.054176 1.755 95.049042 0.336 103.054535 0.306 104.062202 0.264 105.069878 0.474 107.049133 0.867 115.054207 1.315 116.06205 0.284 117.057999 0.204 117.069878 0.665 120.080803 0.2 125.015274 0.967 128.061996 0.949 129.069992 0.52 130.065063 0.71 130.077667 0.44 131.073044 1.027 132.08078 1.315 133.088623 1.163 141.010178 1.214 144.080902 1.935 145.088669 1.021 146.096115 0.466 149.015396 0.697 149.717133 0.592 151.031021 0.418 154.042206 0.208 158.096313 0.333 159.105072 0.308 162.023376 0.461 165.070053 7.095 166.04303 0.269 166.07785 15.421 167.04985 0.872 173.519623 0.289 173.523041 0.299 178.042252 0.588 178.078079 0.232 180.057968 0.374 181.064819 0.754 183.080841 0.773 190.077667 0.222 191.08577 1.403 192.093674 1.73 194.072922 7.191 195.080246 0.37 199.031555 0.247 201.046951 7.782 201.067337 0.251 202.077927 1.127 203.085327 0.305 205.064865 1.654 207.081223 0.39 212.038162 0.285 215.026215 8.025 218.073196 0.647 219.080902 2.846 220.088852 3.953 221.096741 0.388 227.062714 0.442 228.033752 0.556 229.042023 12.723 234.091797 0.839 236.107559 1.303 239.024536 0.227 241.042099 0.63 255.057495 1.685 256.052826 1.191 257.073273 0.282 268.263947 0.554 270.066254 0.232 271.076599 0.558 286.09967 100.0 286.174774 0.598 286.272766 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138434 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138434 SCANS=8710 42.033916 2.924 43.041702 0.38 44.049564 100.0 44.051445 1.196 44.053986 0.606 58.065128 0.745 61.010635 0.687 70.065224 0.601 79.021126 1.208 79.054337 0.511 91.054207 3.354 95.049042 0.643 103.054535 0.584 104.062202 0.504 105.069778 0.73 107.049171 1.383 115.05423 2.513 116.06205 0.543 117.057999 0.389 117.069794 1.271 120.080803 0.383 125.015305 1.849 128.062027 1.815 129.069992 0.994 130.065063 1.356 130.077484 0.708 131.072983 1.963 132.080719 2.514 133.088593 2.223 141.010193 1.617 144.080887 3.697 145.088654 1.705 146.095734 0.43 149.015305 1.332 151.031067 0.555 154.042206 0.397 158.096313 0.637 162.023254 0.881 165.070038 13.56 166.04303 0.514 166.077805 29.471001 167.050018 1.194 173.519623 0.553 178.042267 1.124 178.078079 0.443 181.064819 1.441 183.080856 1.249 190.077667 0.424 191.085693 2.681 192.093613 3.307 194.072845 13.742 195.080246 0.706 199.031555 0.472 201.046814 5.281 201.067337 0.479 202.07785 2.154 203.085327 0.582 205.064819 3.162 207.081223 0.746 212.038162 0.544 215.026031 15.336 218.072906 1.237 219.080826 5.438 220.088516 4.11 221.097015 0.531 228.033752 1.062 229.04184 12.106 234.091675 1.604 236.10733 2.491 239.024536 0.434 241.042099 1.205 255.057037 0.741 256.05249 2.277 270.066254 0.442 286.100159 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010138435 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138435 SCANS=8711 44.049309 6.986 79.02079 0.896 149.717133 0.592 173.523041 0.299 201.046875 0.501 215.02626 0.455 220.088303 0.299 229.041611 3.201 255.056976 0.382 257.073273 0.282 268.263947 0.554 286.099579 100.0 286.174774 0.598 286.272766 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138436 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1 INCHIAUX=VSWBSWWIRNCQIJ-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138436 SCANS=8712 42.033802 1.767 44.049435 100.0 44.051674 3.078 44.052773 2.338 44.053905 0.927 58.065014 0.998 79.021057 1.197 91.054115 1.48 105.069962 0.86 107.049095 1.571 115.054176 1.694 117.069984 0.901 125.015198 0.621 128.061966 1.237 130.07782 0.798 131.073135 1.035 132.080963 0.802 133.088669 1.95 141.010178 2.201 144.080917 2.279 145.088669 1.852 146.096298 0.846 149.015503 0.954 151.030991 0.759 159.105072 0.559 162.023544 0.618 165.070084 5.142 166.077927 15.271 167.049728 1.582 178.042236 0.866 180.057968 0.677 183.080841 1.401 191.085892 1.667 192.093735 2.833 194.073074 6.388 201.047012 14.111 202.078094 1.031 205.064957 1.422 215.026443 11.737 218.073746 0.595 219.081009 3.794 220.089081 7.169 221.096542 0.704 227.062714 0.801 229.042221 23.070999 234.092026 0.777 236.107819 2.001 255.057709 3.056 256.053467 1.169 271.076599 1.012 286.100616 14.803 END IONS BEGIN IONS TITLE=CCMSLIB00010138437 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138437 SCANS=8713 55.054245 14.54 67.054153 41.721001 68.049309 61.779999 79.041634 5.837 82.064919 25.371 86.059769 36.750999 86.096123 11.882 93.057358 2.971 93.069847 7.059 95.085457 73.233002 96.044388 4.383 110.059975 6.474 118.052513 10.845 119.060349 10.03 120.044296 3.588 120.068192 25.823999 146.047531 6.974 147.055359 2.971 148.06308 22.761999 149.070969 6.004 149.107407 3.981 149.69812 3.48 149.702499 5.793 149.706894 8.405 149.711899 12.857 149.714096 14.433 149.716583 16.219 149.720947 11.555 149.725357 9.928 149.729858 6.466 149.734222 3.886 149.738434 3.641 149.742447 3.106 160.063171 3.124 161.070969 37.207001 163.050171 3.059 163.086594 11.252 172.063126 3.152 173.520737 18.297001 173.523438 20.299999 173.526779 11.134 175.050339 16.667999 176.058182 7.939 177.066101 9.68 177.10257 11.186 178.073746 6.57 185.071014 4.287 188.07074 4.133 189.065948 43.793999 190.073776 11.368 191.081543 69.653999 200.058121 3.962 203.081711 16.924999 205.097244 28.995001 215.081985 12.325 217.097321 3.786 229.097565 4.736 241.064056 6.364 243.113007 3.145 285.16037 100.0 326.117645 29.917999 END IONS BEGIN IONS TITLE=CCMSLIB00010138438 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138438 SCANS=8714 67.054008 25.573 68.049232 61.779999 82.064827 25.371 86.059769 36.750999 86.096123 11.882 95.085289 40.748001 110.059959 6.474 161.071045 21.601999 173.520691 18.297001 173.523239 20.299999 177.066116 9.68 177.10257 11.186 178.073624 6.57 189.065887 34.201 190.0737 11.368 191.081482 40.629002 203.081802 16.924999 205.097183 28.995001 215.082214 9.435 241.064056 6.364 285.160706 100.0 326.117645 29.917999 END IONS BEGIN IONS TITLE=CCMSLIB00010138439 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138439 SCANS=8715 67.054008 41.393002 68.049255 100.0 82.064873 41.067001 86.059883 20.271 86.096138 12.366 95.08532 65.957001 110.059959 10.479 161.071045 34.966 173.520813 27.766001 173.523315 32.859001 177.066116 15.668 178.073624 10.634 189.065872 55.359001 190.0737 18.400999 191.081543 65.764 203.081802 27.396 215.082214 15.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138440 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138440 SCANS=8716 68.049179 39.523998 82.064781 22.952 86.0597 36.750999 86.096107 11.882 95.085236 23.879 173.520584 18.297001 177.10257 11.186 189.065903 11.408 191.081375 24.444 205.097214 28.995001 241.064056 6.364 285.160522 100.0 326.117218 8.613 END IONS BEGIN IONS TITLE=CCMSLIB00010138441 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138441 SCANS=8717 68.049347 15.657 86.05983 30.320999 173.523148 34.349998 205.097122 29.038 285.161041 100.0 326.117767 56.313999 END IONS BEGIN IONS TITLE=CCMSLIB00010138442 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138442 SCANS=8718 67.053963 41.393002 68.04924 100.0 82.064857 41.067001 86.059906 20.271 86.096138 12.366 95.085304 65.957001 110.059959 10.479 161.07106 34.966 173.523315 32.859001 177.066284 15.668 178.073624 10.634 189.065887 55.359001 190.073868 18.400999 191.081528 65.764 203.081818 27.396 215.082077 15.273 END IONS BEGIN IONS TITLE=CCMSLIB00010138443 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138443 SCANS=8719 68.049156 39.523998 82.064774 22.952 86.059654 36.750999 86.095985 11.882 95.085167 23.879 173.521317 18.297001 177.1026 11.186 189.065903 11.408 191.081375 24.444 205.097061 28.995001 241.063995 6.364 285.160461 100.0 326.117218 8.613 END IONS BEGIN IONS TITLE=CCMSLIB00010138444 PEPMASS=767.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Grazoprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3c(cc(OC)cc3)nc1O2)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 INCHIAUX=OBMNJSNZOWALQB-NCQNOWPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138444 SCANS=8720 68.049347 15.657 86.05983 30.320999 173.524353 19.441 205.097122 29.038 285.161011 100.0 326.117767 56.313999 END IONS BEGIN IONS TITLE=CCMSLIB00010138445 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=MCE-DRUG NAME=nortriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 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 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138445 SCANS=8721 41.03867 2.207 42.033958 0.433 44.049583 2.027 50.015175 0.717 51.022976 22.014 53.038628 1.352 55.054371 0.337 58.065014 0.218 61.010654 0.341 62.015125 0.681 63.022942 4.857 65.038589 42.566002 65.041176 0.191 70.065147 7.154 74.015106 0.944 75.022919 0.562 76.030762 0.73 77.038559 15.567 78.046402 1.34 79.021225 0.51 79.054214 14.688 79.056221 0.183 86.01506 0.246 87.022934 0.394 89.038574 4.156 91.040894 0.252 91.049835 0.265 91.054237 100.0 91.057014 1.311 91.059395 0.686 91.071579 0.182 95.049141 17.400999 98.015114 0.903 99.022919 0.531 100.030724 0.276 102.046425 2.251 103.054237 8.924 105.044739 2.553 105.069893 71.853996 105.073082 0.977 105.075089 0.244 110.015121 0.199 111.023033 0.628 113.038696 0.195 114.046555 0.129 115.054268 28.829 115.059059 0.286 115.970367 0.247 116.062111 1.381 116.966293 0.175 117.06501 0.399 117.069923 72.211998 117.072021 0.295 117.074821 0.597 117.079018 0.125 121.007248 0.131 122.015129 0.607 123.022934 0.34 124.030731 0.176 125.038605 0.384 126.046448 1.475 127.05426 0.362 128.062195 1.588 129.069962 5.632 131.085983 0.221 134.015182 0.221 135.02298 0.389 137.038696 0.256 139.054245 0.768 141.070007 2.239 142.077835 0.351 145.06485 0.666 146.015167 0.378 147.02298 0.182 148.030762 0.271 149.038528 0.277 149.706268 0.283 149.71373 0.401 149.715775 0.592 149.71936 0.4 149.726257 0.286 149.733124 0.131 150.046463 1.676 151.054291 0.307 152.062103 3.661 153.070038 2.12 154.077957 1.122 155.060883 0.443 155.085648 9.156 161.038666 0.951 162.046478 0.481 163.054367 4.968 164.062225 1.395 165.070023 13.154 167.085327 0.268 169.065018 0.482 170.015259 0.255 171.023193 0.234 172.031082 0.146 173.038818 0.209 173.518173 0.243 173.523071 0.279 173.525833 0.319 174.0466 2.055 175.054413 0.36 176.062256 2.358 177.070419 0.166 178.078018 7.237 179.085815 4.174 185.038818 0.295 186.046692 0.422 187.054489 1.394 188.062256 1.041 189.059723 0.255 189.070068 33.018002 190.077911 12.365 191.075668 0.367 191.085709 56.016998 191.096024 0.377 192.093506 3.033 193.064941 0.384 193.10141 0.997 197.038864 0.266 198.046585 1.58 199.054413 2.179 200.05101 0.135 200.06221 22.264 201.058548 0.14 201.070084 11.907 202.066681 0.326 202.07785 48.978001 202.086441 0.18 202.08902 0.338 203.085861 10.024 203.108261 0.272 203.968643 0.377 204.073486 0.249 204.093796 4.636 205.065079 0.331 205.101486 6.913 207.117081 0.888 211.054596 0.227 215.086182 0.392 216.094376 0.681 217.101639 4.029 218.10936 6.821 227.073273 0.324 228.08136 0.348 231.117325 0.606 233.119034 0.358 233.121994 0.374 233.132797 64.411003 233.143784 0.22 233.146698 0.375 246.092026 0.7 264.103027 0.825 264.175018 24.768999 END IONS BEGIN IONS TITLE=CCMSLIB00010138446 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=MCE-DRUG NAME=nortriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 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 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138446 SCANS=8722 42.033958 1.105 44.049583 5.174 55.054371 0.861 58.065014 0.556 61.010654 0.871 65.038635 2.983 70.065147 18.257999 77.038765 0.714 79.021225 1.301 79.054253 9.022 91.040894 0.643 91.054245 100.0 91.059296 1.751 91.071579 0.464 95.049194 4.134 103.054291 9.338 105.044823 0.625 105.069946 76.761002 115.054283 19.221001 115.970367 0.629 116.966293 0.448 117.069954 64.211998 127.054268 0.46 128.062241 4.054 129.069962 14.374 131.085983 0.565 141.070023 5.714 142.077835 0.896 145.06485 1.699 153.070038 5.412 154.077957 2.865 155.060883 1.13 155.085663 23.368 165.070114 2.883 167.085327 0.683 173.518173 0.621 173.526169 0.813 178.078033 18.469999 179.085831 10.653 189.070297 1.978 190.077942 8.238 191.085785 35.269001 192.093536 5.083 193.101456 2.544 202.078125 4.241 203.085907 25.583 203.108261 0.695 203.968643 0.963 204.073486 0.635 204.093842 11.832 205.101517 17.642 207.117081 2.267 215.086182 1.0 216.094376 1.739 217.101669 10.283 218.10936 17.41 227.073334 0.827 228.08136 0.889 231.117386 1.547 233.132874 95.652 246.092026 1.786 264.103027 2.107 264.175018 63.215 END IONS BEGIN IONS TITLE=CCMSLIB00010138447 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=MCE-DRUG NAME=nortriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 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 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138447 SCANS=8723 42.033958 1.105 44.049587 4.275 55.054352 0.848 58.065014 0.556 61.010605 0.819 65.038635 2.983 70.065147 17.302 77.038765 0.714 79.021225 1.301 79.054253 9.022 91.040894 0.643 91.054253 100.0 91.059357 1.751 91.071579 0.464 95.049194 4.134 103.054283 9.338 105.044823 0.625 105.069954 56.006001 115.054291 19.221001 115.970367 0.629 116.966293 0.448 117.069969 52.456001 127.054268 0.46 128.062241 4.054 129.069992 14.374 131.085983 0.565 141.070023 5.714 142.077835 0.896 145.06485 1.699 153.070038 5.412 154.077957 2.865 155.060883 1.13 155.085709 10.908 165.070114 2.883 173.518173 0.621 178.078049 18.469999 179.0858 10.653 189.070297 1.978 190.077942 8.238 191.0858 35.269001 192.093597 5.083 193.101486 1.945 202.078125 4.241 203.085876 25.583 203.108261 0.695 204.073486 0.635 204.093857 11.832 205.101456 8.977 215.086182 1.0 216.094376 1.739 217.101669 10.283 218.109314 11.446 227.073334 0.827 228.08136 0.889 END IONS BEGIN IONS TITLE=CCMSLIB00010138448 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=MCE-DRUG NAME=nortriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 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 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138448 SCANS=8724 44.049591 5.509 55.05439 0.916 61.0107 0.927 70.06514 19.440001 91.054245 100.0 91.059296 1.768 103.054382 1.064 105.069939 81.731003 115.054138 1.052 117.069946 68.367996 129.069916 8.159 141.070068 3.584 155.085632 24.881001 167.085327 0.727 178.078003 7.935 179.085785 8.808 191.085754 37.298 192.093414 2.547 193.101318 2.708 203.086533 1.604 203.968231 0.629 204.093765 6.333 205.101471 18.785 207.11705 2.081 218.109421 18.537001 231.117386 1.647 233.132858 60.452999 246.092026 1.902 264.101654 0.735 264.174988 9.585 END IONS BEGIN IONS TITLE=CCMSLIB00010138449 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=MCE-DRUG NAME=nortriptyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 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 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138449 SCANS=8725 44.049572 2.862 70.065155 11.267 91.054245 64.263 91.059212 1.126 105.069946 55.465 117.069954 52.73 129.069931 3.995 141.069962 1.89 155.085663 16.867001 173.526169 0.85 178.078033 3.555 179.085968 4.919 191.085785 21.395 193.101654 1.372 203.968903 1.006 204.094055 1.387 205.101715 6.395 207.117096 2.37 218.109268 5.466 233.132874 100.0 264.103485 2.202 264.175018 66.088997 END IONS BEGIN IONS TITLE=CCMSLIB00010138455 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138455 SCANS=8731 41.038647 0.555 41.256195 0.122 42.033905 0.543 43.017906 0.09 44.97942 0.682 45.011749 0.178 45.264042 0.083 49.513702 0.186 50.015156 0.241 51.022964 4.512 52.030796 3.702 53.03862 1.16 54.033859 2.241 55.017864 0.2 57.987194 0.598 65.038574 4.057 66.04641 1.441 67.017807 0.128 67.041649 0.155 67.054222 1.032 68.013084 0.087 68.0495 0.118 68.979332 0.934 69.987144 0.15 70.994995 0.208 71.990196 0.151 77.038559 7.266 78.033813 0.597 78.046387 0.503 79.041634 4.813 79.054222 4.482 80.049461 0.492 80.061943 0.1 81.057312 0.093 81.069885 0.435 81.987167 0.299 82.028748 0.168 82.065125 0.087 82.982407 0.165 82.994972 0.592 84.002815 1.819 85.010689 0.091 85.969536 0.086 91.054222 4.655 92.036873 0.15 92.049461 1.363 92.062096 0.555 93.057304 1.451 93.069885 8.095 94.041344 0.401 94.065132 2.536 94.995056 0.135 95.049133 7.68 95.072952 0.224 96.002792 0.221 96.044388 0.776 97.010643 0.441 97.0522 0.495 97.982033 0.084 98.005867 0.285 103.041634 0.078 103.054237 0.466 104.049477 2.774 105.044731 1.169 105.057312 0.827 106.028709 0.109 106.052536 11.755 106.06514 5.148 107.072968 2.327 108.002831 0.413 108.080742 11.144 108.998085 1.148 109.010658 2.583 109.052269 0.568 109.06488 0.161 109.982101 0.148 110.00592 5.312 110.018478 1.61 110.060043 1.499 110.989899 0.138 111.001144 0.188 111.026299 0.574 117.05732 0.298 118.06514 0.616 119.072998 0.571 120.080803 14.216 120.083443 0.087 120.085945 0.119 121.010704 0.931 121.052261 0.553 121.088608 8.935 122.005913 1.239 122.060074 0.384 122.096428 4.828 123.013733 1.005 123.067902 0.649 124.021561 0.374 124.075714 0.324 127.008705 0.085 134.005966 0.242 134.041458 0.089 134.04451 0.09 134.04747 15.524 134.049667 0.15 134.06012 1.167 134.096329 0.104 135.013748 0.191 135.067932 3.476 135.985306 0.132 136.009033 0.197 136.015457 0.329 136.021591 42.644001 136.027603 0.306 136.051376 0.276 136.066147 0.084 136.069595 0.227 136.075714 45.876999 136.081818 0.166 136.084488 0.905 136.095093 0.293 136.100098 0.387 136.993073 0.768 137.029419 6.554 138.000961 0.088 138.037247 2.413 138.0914 0.331 140.070724 0.162 146.06012 0.179 147.067871 0.7 148.021652 1.85 148.07576 0.495 149.02951 0.158 149.07103 24.945999 149.073624 0.356 149.077881 0.167 149.079987 0.076 149.715714 0.315 149.718063 0.102 150.000961 0.117 150.037262 0.803 150.05513 0.158 150.084305 0.156 150.091431 21.296 150.098495 0.117 151.008728 0.182 151.045074 0.452 151.070801 0.2 151.099319 25.434999 151.109726 0.374 152.016525 5.018 152.052872 0.332 153.060837 0.392 154.032196 0.145 154.086304 0.801 156.047791 0.121 162.037277 1.014 163.045212 1.596 164.003799 0.126 164.016556 5.474 164.020782 0.085 165.013779 0.14 165.016678 0.339 165.021332 0.528 165.024399 49.636002 165.032623 0.36 165.034836 0.086 165.037033 0.079 166.023941 0.177 166.032227 24.663 166.040558 0.164 166.086487 1.279 168.011566 0.163 168.047943 0.156 168.102081 24.483999 168.11055 0.147 173.523376 0.273 173.526031 0.219 178.032349 0.131 179.027618 6.065 179.0401 0.099 180.033234 0.084 180.035782 0.172 180.038513 0.641 180.040741 0.331 180.047913 87.116997 180.05687 0.556 180.059891 0.251 180.062576 0.122 181.04631 0.199 181.051025 0.108 181.055771 26.351999 181.065308 0.162 198.015701 0.536 198.024948 0.446 198.038666 0.089 198.043457 1.091 198.047684 0.749 198.04985 0.469 198.058609 100.0 198.067139 0.508 198.069275 0.65 198.072601 0.214 198.075302 0.122 198.09317 0.442 198.101578 0.551 198.113663 0.182 328.11142 0.193 346.121582 0.203 END IONS BEGIN IONS TITLE=CCMSLIB00010138456 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138456 SCANS=8732 49.513283 0.236 79.054016 0.322 91.054184 0.257 93.069794 0.937 95.048897 0.312 106.065048 0.778 108.080673 3.022 120.08078 5.273 121.088585 12.165 122.096397 4.719 134.047562 2.279 136.021774 1.151 136.051376 0.375 136.075699 62.459 136.084488 1.233 136.095093 0.399 136.100098 0.527 137.029083 0.302 148.021881 0.493 149.071136 12.917 150.091431 14.904 151.070801 0.272 151.09935 34.627998 151.109726 0.51 152.01651 3.721 154.086273 0.299 163.045853 0.312 164.016739 0.338 165.024521 6.275 166.032425 2.026 166.0867 1.286 168.102203 17.93 173.522842 0.372 179.027786 4.663 180.048141 25.334 181.055954 7.376 198.015701 0.729 198.024948 0.608 198.043152 1.485 198.058746 100.0 198.09317 0.602 198.101578 0.75 198.113663 0.248 328.11142 0.263 346.121582 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010138457 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138457 SCANS=8733 79.054016 0.515 91.054184 0.411 93.069794 1.499 95.048897 0.5 106.065048 1.245 108.080673 4.838 120.08078 8.443 121.088585 19.476999 122.096397 7.555 134.047562 3.648 136.021774 1.842 136.051376 0.601 136.075684 100.0 136.084488 1.974 136.095093 0.639 136.100098 0.844 137.029083 0.483 148.021881 0.79 149.071075 11.293 150.091431 23.862 151.099258 9.468 152.01651 5.958 154.086273 0.479 163.045853 0.499 164.016739 0.54 165.024521 10.047 166.032425 3.244 166.086761 1.022 168.102203 8.709 179.02771 4.769 180.048096 40.561001 181.055923 11.809 198.058838 3.093 END IONS BEGIN IONS TITLE=CCMSLIB00010138458 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138458 SCANS=8734 136.075592 0.905 149.070969 12.195 150.090805 0.248 151.099121 24.323999 151.109726 0.51 166.086578 1.286 168.102005 17.93 173.522781 0.372 179.027679 3.352 180.04808 2.835 198.015518 0.729 198.024399 0.52 198.058609 100.0 198.093048 0.602 198.101273 0.75 198.113663 0.248 328.111359 0.263 346.121582 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010138459 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138459 SCANS=8735 49.513283 0.277 136.076019 3.19 149.07132 15.138 150.091736 0.939 151.070801 0.319 151.099518 40.584 166.086792 1.506 168.102402 20.344 173.522919 0.335 179.027908 5.465 180.048325 7.644 181.056244 0.721 198.01593 0.707 198.025421 0.712 198.043152 1.74 198.058899 100.0 198.093414 0.354 198.10202 0.63 328.111511 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00010138460 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138460 SCANS=8736 41.038677 3.62 42.033924 14.152 43.041756 0.098 43.054325 0.332 44.049561 2.225 53.038635 0.142 54.033901 0.135 54.046406 0.05 55.041721 0.248 55.054287 3.016 56.049534 0.349 57.057369 0.299 57.06992 0.098 58.065159 2.028 65.038567 0.162 67.041664 0.575 67.05426 1.326 68.049492 7.705 68.051651 0.085 69.057304 0.177 69.069885 5.16 69.072105 0.072 70.06514 9.836 70.067383 0.115 71.073059 0.047 72.080765 0.048 79.05426 0.129 80.049438 0.17 81.057312 0.135 82.065147 11.079 82.067429 0.186 83.072975 6.703 83.07589 0.081 83.085564 0.306 84.08078 1.973 85.10128 0.049 93.069946 0.278 94.065125 0.128 95.085526 0.876 96.080818 1.67 97.088676 0.866 97.101158 0.044 98.096497 0.294 111.104401 0.132 124.112175 0.991 126.111755 0.052 126.119133 0.065 126.122353 0.386 126.127693 100.0 126.129967 1.513 126.133293 0.973 126.13636 0.772 126.139305 0.071 126.14447 0.391 126.149376 0.357 126.155876 0.146 149.715729 0.35 149.718185 0.084 172.133347 0.477 173.517471 0.106 173.521057 0.142 173.523743 0.164 173.524933 0.184 173.530365 0.132 173.53273 0.095 299.196075 0.106 317.207703 0.197 359.217926 0.978 389.210968 0.24 407.22168 3.472 END IONS BEGIN IONS TITLE=CCMSLIB00010138461 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138461 SCANS=8737 42.033859 0.51 44.049465 0.538 55.054127 0.54 58.064995 0.554 68.049469 0.241 69.069717 1.081 70.064972 1.37 82.065125 0.713 83.072853 0.986 84.080566 0.603 95.085312 0.534 124.112183 0.644 126.127556 100.0 126.136337 1.67 126.14447 0.846 126.149376 0.771 126.155876 0.315 172.133194 0.616 173.517471 0.229 173.521057 0.306 173.525787 0.399 173.530365 0.286 173.53273 0.205 299.196075 0.229 317.207703 0.426 359.218262 2.115 389.210968 0.52 407.22168 7.507 END IONS BEGIN IONS TITLE=CCMSLIB00010138462 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138462 SCANS=8738 42.033859 0.51 44.049465 0.538 55.054127 0.54 58.064995 0.554 68.049469 0.241 69.069717 1.081 70.064972 1.37 82.065125 0.713 83.072853 0.986 84.080566 0.603 95.085312 0.534 124.112183 0.644 126.12764 100.0 126.136208 1.67 126.144531 0.818 126.149429 0.771 126.155899 0.315 173.517471 0.229 173.521057 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010138463 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138463 SCANS=8739 126.127586 100.0 126.136322 1.514 126.144409 0.913 126.149315 0.752 126.155853 0.333 172.133423 0.665 173.525787 0.43 359.21875 1.423 407.222534 1.317 END IONS BEGIN IONS TITLE=CCMSLIB00010138464 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138464 SCANS=8740 126.127289 100.0 126.137123 0.826 172.132889 1.274 173.530365 0.745 173.53273 0.534 299.196075 0.598 317.207703 1.11 359.217957 5.518 389.210968 1.356 407.221527 19.580999 END IONS BEGIN IONS TITLE=CCMSLIB00010138465 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138465 SCANS=8741 42.033859 0.51 44.049465 0.538 55.054127 0.54 58.064995 0.554 68.049469 0.241 69.069717 1.081 70.064972 1.37 82.065125 0.713 83.072853 0.986 84.080566 0.603 95.085312 0.534 124.112183 0.644 126.12764 100.0 126.136208 1.67 126.144531 0.818 126.149429 0.771 126.155899 0.315 173.517471 0.229 END IONS BEGIN IONS TITLE=CCMSLIB00010138466 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138466 SCANS=8742 126.127586 100.0 126.136322 1.514 126.144409 0.913 126.149315 0.752 126.155853 0.333 172.133423 0.665 173.525055 0.43 359.21875 1.423 407.222534 1.317 END IONS BEGIN IONS TITLE=CCMSLIB00010138467 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=MCE-DRUG NAME=lincomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 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=3 SPECTRUMID=CCMSLIB00010138467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138467 SCANS=8743 126.127281 100.0 126.137123 0.826 172.132889 1.274 173.530365 0.745 299.196075 0.598 317.207703 1.11 359.217957 5.518 389.210968 1.356 407.221527 19.580999 END IONS BEGIN IONS TITLE=CCMSLIB00010138468 PEPMASS=417.238 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=MCE-DRUG NAME=ramipril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 INCHIAUX=HDACQVRGBOVJII-JBDAPHQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138468 SCANS=8744 41.038689 2.023 44.049576 5.269 45.033607 1.243 50.015213 0.705 51.022991 4.277 55.05431 0.282 56.049534 6.642 62.015156 0.688 63.022968 6.613 65.038605 44.688 67.054253 2.899 69.057327 0.514 73.064804 2.458 74.023651 3.617 77.038597 0.925 78.046371 0.466 82.065147 0.395 89.038589 1.769 91.050789 0.415 91.054245 100.0 91.057022 1.073 91.059555 0.351 93.069908 1.013 95.049187 0.983 102.046402 0.496 102.055038 8.416 105.069901 0.457 110.096489 10.312 115.054268 37.305 116.062096 1.881 117.064926 0.421 117.069939 99.120003 117.07238 0.301 117.074753 0.851 119.085442 1.003 120.089165 0.571 130.086304 31.128 130.088684 0.495 134.096497 14.374 144.080734 0.442 149.71582 1.332 156.10199 9.439 160.112244 15.455 173.517746 0.682 173.522247 0.696 173.525345 0.897 173.528931 0.834 206.117828 0.797 206.153915 0.398 234.1492 34.347 343.202332 1.189 417.238983 1.644 END IONS BEGIN IONS TITLE=CCMSLIB00010138469 PEPMASS=417.238 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=MCE-DRUG NAME=ramipril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 INCHIAUX=HDACQVRGBOVJII-JBDAPHQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138469 SCANS=8745 44.049633 7.783 45.033669 3.417 56.049599 11.757 73.064888 2.989 91.05452 19.910999 102.055298 10.345 110.096802 3.934 117.070274 48.293999 119.085442 2.921 120.089165 1.662 130.086472 14.037 134.096695 9.015 156.101959 8.217 160.112579 12.151 173.517746 1.987 173.525238 2.373 173.528931 2.428 234.149216 100.0 343.202332 3.46 417.238983 4.786 END IONS BEGIN IONS TITLE=CCMSLIB00010138470 PEPMASS=417.238 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=MCE-DRUG NAME=ramipril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 INCHIAUX=HDACQVRGBOVJII-JBDAPHQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138470 SCANS=8746 44.049633 16.117001 45.033669 7.076 56.049599 24.346001 73.064888 6.188 91.05452 41.23 102.055298 21.422001 110.096802 8.146 117.070297 100.0 119.085869 3.805 120.089165 3.441 130.086838 29.065001 134.097046 18.667 156.102661 7.76 160.112961 25.160999 173.525238 4.914 234.150604 6.333 END IONS BEGIN IONS TITLE=CCMSLIB00010138471 PEPMASS=417.238 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=MCE-DRUG NAME=ramipril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 INCHIAUX=HDACQVRGBOVJII-JBDAPHQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138471 SCANS=8747 117.06971 1.998 119.085762 2.143 130.086044 12.085 134.09613 5.659 156.101669 8.217 160.111923 7.131 173.517746 1.987 234.149246 100.0 343.202301 3.46 END IONS BEGIN IONS TITLE=CCMSLIB00010138472 PEPMASS=417.238 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=MCE-DRUG NAME=ramipril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 INCHIAUX=HDACQVRGBOVJII-JBDAPHQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138472 SCANS=8748 119.084946 4.322 156.101883 5.377 173.528931 3.593 234.149124 100.0 343.202362 5.024 417.238983 7.082 END IONS BEGIN IONS TITLE=CCMSLIB00010138473 PEPMASS=465.136 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=MCE-DRUG NAME=Retagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1 INCHIAUX=WIIAMRXFUJLYEF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138473 SCANS=8749 43.017879 14.605 51.004139 7.04 51.022972 2.768 56.049477 16.17 57.013535 13.093 63.022923 4.911 68.049416 1.437 75.004051 4.055 77.019737 3.009 77.038582 1.911 81.013481 5.312 83.029175 1.862 87.022881 4.308 95.049095 2.132 101.019714 19.035999 102.015007 4.482 107.029129 11.523 127.035393 100.0 129.025818 7.275 134.040054 3.687 137.019608 2.226 143.041565 2.364 145.025833 3.972 149.032028 3.843 149.715866 6.938 149.718491 1.333 151.034744 3.591 153.038376 3.376 154.046234 20.997 157.02092 1.143 157.026184 1.955 163.04776 2.596 165.02597 1.579 171.041748 9.309 173.032043 1.612 173.519974 3.4 173.521774 3.472 173.524643 4.775 173.527313 1.29 174.052643 92.224998 175.031403 8.255 177.027145 26.877001 190.058746 8.182 191.042679 7.013 193.041916 1.653 218.053818 26.125999 234.050018 2.984 234.084763 1.418 236.064316 38.900002 250.080353 12.106 260.064667 7.797 278.075104 59.476002 292.091095 37.874001 465.135956 4.176 END IONS BEGIN IONS TITLE=CCMSLIB00010138474 PEPMASS=465.136 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=MCE-DRUG NAME=Retagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1 INCHIAUX=WIIAMRXFUJLYEF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138474 SCANS=8750 127.035179 24.820999 145.025833 8.827 151.034744 7.982 154.046204 46.666 171.041748 20.688999 173.519974 7.557 173.522812 10.08 174.052658 100.0 177.027237 43.823002 190.059036 11.358 191.042694 8.404 218.054031 58.066002 234.050018 6.632 236.064682 38.423 250.080353 26.905001 260.065308 14.663 278.075714 66.602997 292.091187 84.175003 465.135956 9.281 END IONS BEGIN IONS TITLE=CCMSLIB00010138475 PEPMASS=465.136 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=MCE-DRUG NAME=Retagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1 INCHIAUX=WIIAMRXFUJLYEF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138475 SCANS=8751 127.035179 24.820999 145.025833 8.827 151.034744 7.982 154.046204 46.666 171.041748 20.688999 173.519974 7.557 174.052704 100.0 177.027237 43.823002 190.059036 11.358 191.042694 8.404 218.054031 58.066002 234.050018 6.632 236.064636 38.423 278.075775 33.209 END IONS BEGIN IONS TITLE=CCMSLIB00010138476 PEPMASS=465.136 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=MCE-DRUG NAME=Retagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1 INCHIAUX=WIIAMRXFUJLYEF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138476 SCANS=8752 174.052673 100.0 236.064758 26.819 250.080521 25.493999 260.065308 15.62 278.075836 70.953003 292.091492 57.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010138477 PEPMASS=465.136 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=MCE-DRUG NAME=Retagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1 INCHIAUX=WIIAMRXFUJLYEF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138477 SCANS=8753 173.522812 11.976 174.05249 39.995998 250.0802 31.962999 278.07486 12.848 292.090973 100.0 465.135956 11.026 END IONS BEGIN IONS TITLE=CCMSLIB00010138478 PEPMASS=332.121 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=MCE-DRUG NAME=nizatidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138478 SCANS=8754 42.033897 32.553001 43.041733 1.034 44.049522 12.197 44.979424 9.129 56.049496 100.0 57.057312 5.811 57.987206 0.733 58.065063 82.532997 58.068417 2.326 58.995029 6.482 60.002861 1.205 61.010662 2.777 62.00592 1.766 68.049446 3.35 69.057243 0.959 70.99498 10.458 72.002792 12.029 72.068146 7.051 73.010651 8.506 80.049454 1.966 83.060356 22.082001 85.075989 1.447 88.021561 4.57 90.037209 5.488 97.076019 1.115 99.091606 6.799 100.021545 4.978 100.099419 8.656 103.032478 2.056 111.013657 5.014 112.021523 1.492 113.029343 50.056999 125.029381 1.035 131.063751 70.136002 139.032364 5.373 142.986145 1.41 149.715607 2.116 154.055923 38.304001 155.063782 19.745001 173.521744 1.81 187.036087 3.387 215.067581 4.963 232.094208 9.073 243.08667 6.152 258.073761 3.545 271.105652 4.237 286.129517 4.543 332.121948 8.743 END IONS BEGIN IONS TITLE=CCMSLIB00010138479 PEPMASS=332.121 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=MCE-DRUG NAME=nizatidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138479 SCANS=8755 42.033791 2.322 44.049362 3.003 56.049351 21.712 58.06498 100.0 58.068417 2.818 72.068123 1.869 99.091568 8.238 100.099403 10.488 111.013657 6.075 113.029175 5.933 131.06369 22.492001 139.032364 6.511 142.986145 1.709 154.055893 8.517 155.063782 23.923 173.521744 2.193 187.036087 4.103 215.067581 6.013 232.094208 10.994 243.08667 7.455 258.073761 4.295 271.105652 5.134 286.129517 5.505 332.121948 10.593 END IONS BEGIN IONS TITLE=CCMSLIB00010138480 PEPMASS=332.121 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=MCE-DRUG NAME=nizatidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138480 SCANS=8756 42.033791 2.322 44.049362 3.003 56.049335 21.712 58.06496 100.0 58.068417 2.818 58.07 2.127 72.068123 1.869 111.013657 6.075 113.029175 5.933 131.063675 22.356001 139.032364 6.511 142.986145 1.709 154.055664 5.321 173.521744 2.193 END IONS BEGIN IONS TITLE=CCMSLIB00010138481 PEPMASS=332.121 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=MCE-DRUG NAME=nizatidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138481 SCANS=8757 56.049442 6.249 58.065006 100.0 99.091576 12.691 100.099426 16.156 131.063721 34.650002 154.056061 13.12 155.063812 36.855 187.036346 5.775 215.067719 4.135 232.094177 8.125 243.086899 9.729 258.073334 2.874 271.105499 7.91 286.130707 2.928 END IONS BEGIN IONS TITLE=CCMSLIB00010138482 PEPMASS=332.121 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=MCE-DRUG NAME=nizatidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138482 SCANS=8758 58.064999 100.0 99.091537 11.812 100.099319 16.649 131.063644 35.591 154.055847 11.718 155.063751 90.787003 187.035843 20.778 215.06752 30.450001 232.094223 55.668999 243.086487 37.748001 258.073944 21.747999 271.105927 13.437 286.12912 27.875 332.121948 53.641998 END IONS BEGIN IONS TITLE=CCMSLIB00010138483 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138483 SCANS=8759 41.038696 0.231 42.033936 6.044 43.017937 7.696 43.029175 4.753 43.041748 1.599 44.037018 0.336 44.049549 6.289 46.065178 18.361 56.049541 0.886 58.028797 0.192 58.065166 50.689999 63.022957 3.094 64.018196 1.395 65.036583 0.352 65.038612 60.724998 65.040649 0.584 66.033821 0.552 75.022995 0.161 76.030838 1.017 80.049522 0.248 81.033524 0.214 86.060043 21.139 86.063118 0.218 89.038635 4.896 90.033859 6.996 91.04171 0.416 92.049522 45.681999 92.052147 0.532 93.057365 5.637 104.025734 1.293 104.07061 53.022999 104.074776 0.343 104.076874 0.972 104.083199 0.31 104.086533 0.367 106.041389 0.814 108.044426 0.241 110.060104 5.758 117.033585 1.415 117.044785 2.234 118.050217 0.188 118.052628 27.534 119.036636 0.595 120.039368 0.495 120.041588 0.199 120.044434 100.0 120.046928 1.59 120.049706 0.819 120.052879 0.962 120.064323 0.559 133.028442 0.206 134.036392 0.579 135.055389 2.384 135.079193 21.823999 138.055084 0.266 145.039734 47.405998 145.046417 0.324 145.050919 3.755 146.04776 0.19 149.710495 0.588 149.713837 0.231 149.716141 0.969 150.04274 0.867 152.062286 0.275 162.066376 47.891998 162.074265 0.175 162.098068 0.365 163.0504 0.34 165.070129 0.365 167.069275 1.043 173.516968 0.395 173.5215 0.54 173.525452 0.538 173.529617 0.483 180.077057 0.426 181.065079 0.326 254.081741 0.425 296.103607 27.135 399.166626 9.882 END IONS BEGIN IONS TITLE=CCMSLIB00010138484 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138484 SCANS=8760 43.017723 0.752 43.029037 0.866 44.04937 1.886 46.065037 9.298 58.064964 8.81 65.038475 0.866 86.059868 11.183 92.049301 2.457 104.070572 86.418999 104.076874 1.584 104.083199 0.506 104.086533 0.599 110.059875 0.655 118.052406 2.418 120.044304 100.0 120.052879 1.568 120.064323 0.911 135.079102 8.577 145.039688 34.421001 149.710495 0.958 149.715393 0.637 150.043045 0.619 162.066376 78.056 162.098068 0.595 167.069351 1.7 173.516968 0.644 173.5215 0.88 173.526443 0.832 173.529617 0.787 296.103607 44.224998 399.166626 16.105 END IONS BEGIN IONS TITLE=CCMSLIB00010138485 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138485 SCANS=8761 43.017723 0.752 43.029037 0.866 44.04937 1.886 46.065014 9.298 58.064945 8.81 65.038475 0.866 86.059822 11.183 92.049301 2.457 104.070419 39.042999 110.059875 0.655 118.052406 2.418 120.044296 100.0 120.052879 1.568 120.064323 0.911 135.079102 8.577 145.039688 34.421001 150.043045 0.619 162.06636 37.131001 167.069351 1.7 173.517685 0.644 173.520859 0.88 296.104553 2.017 END IONS BEGIN IONS TITLE=CCMSLIB00010138486 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138486 SCANS=8762 46.065178 1.732 58.065121 1.212 86.060059 3.038 104.070602 100.0 104.076958 1.833 104.083199 0.585 104.086533 0.693 120.044495 4.533 145.039703 2.464 162.066345 90.323997 162.098068 0.688 173.522202 0.933 173.526443 0.962 296.103516 51.175999 399.16629 2.664 END IONS BEGIN IONS TITLE=CCMSLIB00010138487 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138487 SCANS=8763 104.070648 100.0 104.076653 1.625 149.710495 2.479 149.715393 1.649 162.066437 76.366997 173.516098 1.372 173.529617 2.038 296.103729 67.391998 399.166687 41.685001 END IONS BEGIN IONS TITLE=CCMSLIB00010138488 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138488 SCANS=8764 43.017723 0.752 43.029037 0.866 44.04937 1.886 46.065006 9.298 58.064945 8.81 65.038475 0.866 86.059822 11.183 92.049301 2.457 104.070412 39.042999 110.059875 0.655 118.052406 2.418 120.044289 100.0 120.052879 1.568 120.064323 0.911 135.079086 8.577 145.039688 34.421001 150.043045 0.619 162.06636 37.131001 167.069351 1.7 173.517685 0.644 296.104553 2.017 END IONS BEGIN IONS TITLE=CCMSLIB00010138489 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138489 SCANS=8765 46.065178 1.732 58.065121 1.212 86.060059 3.038 104.07061 100.0 104.076958 1.833 104.083199 0.585 104.086533 0.693 120.044495 4.533 145.039703 2.464 162.066345 90.323997 162.098068 0.688 173.522202 0.933 296.103485 51.175999 399.16629 2.664 END IONS BEGIN IONS TITLE=CCMSLIB00010138490 PEPMASS=399.166 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=MCE-DRUG NAME=Camostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138490 SCANS=8766 104.070656 100.0 104.076653 1.625 149.710495 2.479 162.066422 76.366997 173.516098 1.372 296.103668 67.391998 399.166534 41.685001 END IONS BEGIN IONS TITLE=CCMSLIB00010138491 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138491 SCANS=8767 41.026115 0.643 41.038692 6.738 44.049492 3.236 46.065231 0.578 55.054222 4.386 56.049492 11.65 58.065071 2.039 65.038635 2.12 67.05426 0.471 69.069794 6.51 70.064903 2.341 79.041702 2.121 84.080498 36.137001 85.088295 20.277 86.060097 0.888 91.054306 4.741 92.049522 1.723 98.096352 5.653 104.070435 2.192 110.096504 0.596 112.112038 100.0 112.115662 1.47 115.054405 0.421 116.049568 1.199 117.044846 0.45 118.052658 3.993 119.049271 3.644 119.060455 6.417 120.044357 4.412 121.047836 1.353 130.052628 1.011 142.052628 0.461 143.060425 0.623 144.044495 1.057 144.055817 1.626 145.039627 1.335 149.715698 2.508 149.71846 0.449 156.055893 0.565 157.063461 0.644 162.066284 2.705 163.069763 0.6 169.063766 0.798 171.055664 0.647 173.518936 1.244 173.522354 1.584 173.526672 1.116 232.087601 0.651 233.095078 0.537 234.10318 1.566 235.087341 0.856 244.087677 0.528 259.098175 0.789 260.105835 2.236 261.1138 0.976 262.098145 3.824 288.101593 1.125 289.10907 23.952 297.107025 1.281 315.125061 1.787 400.214081 26.511 END IONS BEGIN IONS TITLE=CCMSLIB00010138492 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138492 SCANS=8768 44.049339 4.488 55.054062 6.445 56.049316 9.109 58.064892 4.783 69.069618 10.74 70.064827 5.49 84.080467 84.760002 85.088295 47.560001 98.096115 8.172 104.070282 5.142 112.111824 100.0 120.044128 7.482 121.047806 3.019 145.039627 3.13 162.066193 6.344 173.518936 2.918 173.521545 3.715 173.526672 2.619 260.105804 3.247 262.09903 2.4 288.101593 2.638 289.109222 36.966999 297.107025 3.004 315.125061 4.191 400.214081 62.181999 END IONS BEGIN IONS TITLE=CCMSLIB00010138493 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138493 SCANS=8769 44.049339 4.992 55.05405 7.169 56.049305 10.132 58.064903 5.32 69.069603 11.946 70.064827 6.107 84.080452 94.278999 85.088287 28.774 98.096169 4.789 104.070076 2.859 112.111809 100.0 120.044174 8.322 121.047806 3.358 145.039627 3.482 173.521545 4.132 260.105804 3.612 262.09903 2.669 289.109131 41.118999 END IONS BEGIN IONS TITLE=CCMSLIB00010138494 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138494 SCANS=8770 85.088661 3.515 104.070305 6.817 112.111794 5.837 162.065994 3.433 173.526672 4.211 297.107025 4.831 400.213959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138495 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138495 SCANS=8771 55.054089 2.601 56.049343 4.41 58.064873 3.12 69.069633 7.147 70.064827 2.566 84.08049 48.473 85.088287 47.560001 98.096085 8.172 104.070366 5.142 112.111839 100.0 120.043999 2.591 162.066269 6.344 173.518936 2.918 288.101593 2.638 289.109344 31.754999 315.125061 4.191 400.214691 12.272 END IONS BEGIN IONS TITLE=CCMSLIB00010138496 PEPMASS=405.145 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=MCE-DRUG NAME=Camptothecin-20-O-propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1 INCHIAUX=YCNIQYLWIPCLNY-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138496 SCANS=8772 57.033527 3.592 65.038635 1.744 93.033569 1.889 128.049454 2.365 149.705383 2.113 149.714676 11.124 149.717468 8.332 149.719833 3.28 152.951263 4.98 166.065277 3.537 167.060501 3.055 167.073029 2.135 168.068405 2.767 173.520401 4.034 173.524139 5.517 173.526535 5.283 173.532288 3.298 180.068405 6.927 181.076172 2.899 192.068329 3.078 194.096542 1.644 204.081039 5.329 205.076462 3.513 206.084152 4.603 206.096832 3.228 208.063293 1.896 216.081024 2.454 217.088852 12.654 218.084274 7.841 218.096786 10.333 219.092026 12.788 220.099976 4.391 221.10759 3.813 228.081024 6.523 229.07637 4.021 229.088974 4.373 230.084229 5.869 230.096771 13.22 231.09201 18.436001 232.09996 17.202999 232.112701 2.262 233.107498 2.554 234.079178 5.479 241.089264 2.807 242.084122 3.106 242.096527 7.047 243.092041 21.523001 243.104477 1.601 244.09993 12.013 245.107635 17.474001 246.07933 20.822001 247.086884 7.682 247.123428 6.515 248.094604 34.492001 249.102249 7.571 250.073532 3.361 255.09198 6.797 256.099915 3.478 257.107513 8.075 258.078583 2.193 259.086884 11.994 259.123199 11.933 260.095215 5.09 261.102386 3.714 271.08725 7.864 272.094788 12.088 273.1026 44.765999 274.075256 4.391 275.083344 3.719 275.118439 27.014 284.095062 4.287 285.102783 25.992001 286.110443 2.828 287.081879 8.179 287.118256 66.608002 288.090088 6.966 301.097412 2.683 303.113098 96.146004 305.128845 27.358 313.09903 3.316 315.076752 4.866 316.084991 2.081 317.080902 1.603 317.092316 90.906998 320.079895 6.442 331.10788 67.083 349.118744 9.921 405.145172 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138497 PEPMASS=405.145 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=MCE-DRUG NAME=Camptothecin-20-O-propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1 INCHIAUX=YCNIQYLWIPCLNY-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138497 SCANS=8773 152.951263 4.98 173.519913 4.034 173.526367 5.283 173.532288 3.298 217.088089 3.719 219.092041 6.68 220.099838 3.41 221.10759 3.468 242.096268 7.047 244.100403 5.538 246.07933 20.822001 247.086761 7.682 247.12352 6.515 248.094589 34.492001 249.101654 5.62 250.073532 3.361 257.107452 8.075 259.086914 3.959 259.123108 10.973 260.095673 4.909 271.087677 6.647 272.094635 10.854 273.102478 20.073 274.075256 4.391 275.084137 3.719 275.118408 20.584 284.095276 4.287 285.102783 25.992001 287.118225 26.525 288.090973 5.596 303.113129 48.415001 305.128815 27.358 313.09903 3.316 317.092346 67.056 320.079895 6.442 331.107941 43.303001 349.118744 9.921 405.145172 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138498 PEPMASS=405.145 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=MCE-DRUG NAME=Camptothecin-20-O-propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1 INCHIAUX=YCNIQYLWIPCLNY-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138498 SCANS=8774 152.951294 6.885 173.532288 5.095 217.088089 5.746 219.092041 10.32 220.099838 5.268 221.10759 5.358 242.096268 10.887 244.100403 8.556 246.079041 32.167999 247.086945 11.868 247.12352 10.066 248.094635 53.286999 249.101654 8.682 250.073532 5.192 257.107452 12.475 259.086914 6.116 259.12326 16.952 260.095673 7.583 271.087677 10.27 272.094635 16.768 273.1026 31.011 274.075256 6.784 275.084473 5.746 275.118439 31.801001 284.095276 6.623 285.102844 40.155998 287.118744 17.049999 288.090973 8.645 303.113464 31.253 305.128845 29.743 317.092438 100.0 331.107727 13.525 END IONS BEGIN IONS TITLE=CCMSLIB00010138499 PEPMASS=405.145 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=MCE-DRUG NAME=Camptothecin-20-O-propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1 INCHIAUX=YCNIQYLWIPCLNY-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138499 SCANS=8775 173.519913 4.034 287.118347 8.332 303.112915 8.19 331.10788 13.436 405.145081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138500 PEPMASS=405.145 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=MCE-DRUG NAME=Camptothecin-20-O-propionate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1 INCHIAUX=YCNIQYLWIPCLNY-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138500 SCANS=8776 152.951233 7.426 173.526367 7.878 246.081314 4.402 247.08638 5.251 248.094421 17.082001 259.122894 10.827 272.094635 8.408 273.101868 5.896 275.08371 4.415 275.118317 18.146 285.102661 27.895 287.117981 39.556 303.113037 72.200996 305.128815 40.798 313.09903 4.946 317.092255 100.0 320.079895 9.607 331.108002 64.577003 349.118744 14.794 405.146942 7.589 END IONS BEGIN IONS TITLE=CCMSLIB00010138501 PEPMASS=609.181 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=MCE-DRUG NAME=diosmin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138501 SCANS=8777 67.017853 1.122 68.997108 1.241 71.04866 8.084 85.027924 8.366 129.054108 3.868 149.715515 6.825 149.717728 3.435 151.039032 1.021 153.018295 9.976 173.521652 2.758 173.524323 3.796 173.527359 3.849 173.531342 2.465 200.610397 1.789 201.054733 1.328 203.034317 1.65 229.049927 9.294 257.044769 2.923 258.052429 63.306 286.047791 57.223999 301.071259 100.0 463.124115 25.856001 609.183289 1.704 END IONS BEGIN IONS TITLE=CCMSLIB00010138502 PEPMASS=609.181 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=MCE-DRUG NAME=diosmin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138502 SCANS=8778 71.04866 8.084 85.027924 8.366 129.054108 3.868 173.528168 3.849 173.531342 2.465 200.610397 1.789 258.052338 7.021 286.047852 57.223999 301.07132 100.0 463.124115 25.856001 609.183289 1.704 END IONS BEGIN IONS TITLE=CCMSLIB00010138503 PEPMASS=609.181 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=MCE-DRUG NAME=diosmin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138503 SCANS=8779 71.048615 8.084 85.027786 7.138 173.52919 2.895 258.052338 7.021 286.047852 57.223999 301.071503 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138504 PEPMASS=609.181 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=MCE-DRUG NAME=diosmin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138504 SCANS=8780 85.027985 10.719 129.054031 8.549 173.531342 7.661 200.610886 5.559 301.071411 100.0 463.124207 80.362 609.183289 5.295 END IONS BEGIN IONS TITLE=CCMSLIB00010138505 PEPMASS=609.181 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=MCE-DRUG NAME=diosmin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138505 SCANS=8781 71.048744 6.17 85.028008 11.968 129.054169 5.533 173.52739 5.506 200.609863 2.383 301.071045 100.0 463.123993 25.073999 END IONS BEGIN IONS TITLE=CCMSLIB00010138506 PEPMASS=267.17 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=MCE-DRUG NAME=practolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138506 SCANS=8782 41.038589 2.361 42.033894 2.313 43.017925 18.290001 43.054264 2.326 44.049522 1.212 51.022972 7.921 53.038631 1.256 54.033863 1.791 55.017857 1.402 56.046417 0.749 56.049488 31.691999 58.062057 0.697 58.065125 11.056 60.080853 1.04 61.010677 1.13 62.018475 1.922 63.997795 0.431 65.025978 0.525 65.038559 5.527 66.046402 12.61 67.041687 0.43 67.05426 0.396 68.013153 0.42 72.08078 27.598 72.085602 0.809 74.060043 19.334999 77.038567 11.485 78.033829 1.068 78.046341 0.786 79.021164 2.442 79.054222 2.72 80.049477 1.256 84.080765 2.155 86.096542 1.21 89.038605 2.025 90.046425 1.128 91.054222 5.167 92.049454 4.02 93.057289 54.007 93.060371 0.705 93.069847 4.146 94.06501 28.375999 95.049126 14.785 98.096466 14.818 100.112022 2.326 102.04641 0.985 103.054214 28.535999 104.049461 3.906 105.033524 1.735 105.044731 1.822 105.057304 1.994 105.069878 0.505 106.065109 2.431 108.044342 7.094 108.080742 1.472 109.051872 1.059 110.059982 3.494 116.107063 30.875 116.116669 0.716 116.966408 0.881 117.057335 3.01 118.065117 9.858 119.072968 3.245 120.078323 0.401 120.080788 64.530998 120.083397 0.406 120.085892 0.552 121.064842 1.246 122.060051 20.268999 130.06517 8.887 131.04921 6.296 133.052292 6.155 134.06012 1.236 135.067886 7.097 136.075745 9.274 144.947495 2.841 146.060089 1.366 147.067902 0.557 148.075729 66.305 148.079254 0.374 149.059845 2.845 149.713379 0.391 149.715927 1.542 149.718048 0.469 152.070755 3.384 159.055283 0.526 162.091354 0.751 164.070877 10.752 172.076004 2.48 173.518661 0.812 173.522797 0.856 173.52623 0.877 178.086487 37.441002 190.076431 0.488 190.086487 88.797997 206.962418 1.307 207.11351 1.31 207.961365 1.015 225.123886 25.423 249.160233 2.162 267.170898 100.0 267.204376 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010138507 PEPMASS=267.17 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=MCE-DRUG NAME=practolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138507 SCANS=8783 41.038525 2.361 42.033825 0.96 43.017826 3.302 43.05418 2.274 44.049522 1.212 55.017784 0.979 56.046417 0.749 56.049465 31.691999 58.062057 0.697 58.065121 11.056 60.080853 1.04 61.010658 1.13 62.018478 1.922 65.038422 1.998 72.080772 27.598 72.085602 0.809 74.060043 19.334999 79.021133 2.442 84.080765 2.155 86.096542 1.21 91.054176 0.968 92.04924 1.193 93.057152 18.458 93.069565 1.474 94.064972 28.375999 95.048981 3.344 98.096504 14.818 100.112022 2.326 103.05407 4.743 106.065002 1.527 108.044342 7.094 108.080673 1.007 109.051872 1.059 110.059975 3.494 116.107147 19.280001 116.116669 0.716 116.966408 0.881 118.065048 6.73 120.08075 21.243 122.060051 20.268999 130.065201 3.466 131.04924 2.988 133.052383 2.404 134.06012 1.236 135.067917 1.716 136.075775 3.483 144.947586 2.841 148.075836 31.781 149.060028 1.76 152.070755 3.384 164.070877 10.752 172.076233 1.332 173.518661 0.812 173.526718 0.877 178.086639 25.753 190.086624 59.320999 206.962418 1.307 207.11351 1.31 207.961365 1.015 225.123886 25.423 249.160233 2.162 267.170898 100.0 267.204376 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010138508 PEPMASS=267.17 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=MCE-DRUG NAME=practolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138508 SCANS=8784 41.038525 7.45 42.033825 3.03 43.017826 10.418 43.05418 7.175 44.049419 3.531 55.017784 3.09 56.049377 100.0 58.064999 34.884998 61.010555 3.565 62.018353 4.699 65.038422 6.304 72.080597 33.464001 74.05986 30.794001 79.021004 7.706 84.080704 6.801 91.054176 3.053 92.04924 3.763 93.057152 58.242001 93.069565 4.65 94.064964 89.536003 95.048981 10.552 98.096397 5.17 100.111931 7.341 103.05407 14.965 106.065002 4.82 108.044273 22.384001 108.080673 3.176 109.051872 3.34 110.059975 11.026 116.106926 4.855 116.966408 2.78 118.065048 21.235001 120.080711 67.028999 122.05999 63.958 130.065201 10.936 131.049179 9.427 133.052383 7.586 134.06012 3.9 135.067917 5.415 136.075684 10.991 144.947311 3.502 148.075729 41.042 152.070831 4.311 173.526718 2.766 178.086578 13.968 END IONS BEGIN IONS TITLE=CCMSLIB00010138509 PEPMASS=267.17 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=MCE-DRUG NAME=practolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138509 SCANS=8785 44.049614 2.043 56.046417 1.263 56.049576 33.117001 58.062057 1.176 58.065231 15.377 60.080853 1.753 61.010788 1.495 62.018574 3.24 72.080826 46.522999 72.085602 1.363 74.06012 32.594002 79.021248 1.968 84.080902 1.742 86.096451 2.039 94.065277 1.695 98.096519 24.979 100.112206 1.885 108.044563 3.638 116.107162 32.5 116.116669 1.208 120.080971 6.38 122.060188 12.609 131.049393 4.742 136.076065 1.959 144.947586 4.789 148.075882 53.574001 149.060028 2.967 152.07077 5.705 164.070908 18.125 172.076233 2.246 178.086624 43.412998 190.086639 100.0 207.11438 1.21 225.123947 24.853001 249.159851 1.995 267.170959 39.584999 267.204376 1.225 END IONS BEGIN IONS TITLE=CCMSLIB00010138510 PEPMASS=267.17 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=MCE-DRUG NAME=practolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138510 SCANS=8786 56.049561 5.725 58.065212 3.805 72.080818 12.74 74.060097 7.559 79.021286 1.155 86.096664 0.873 98.096489 7.536 116.107147 14.894 122.060257 1.318 131.048935 0.917 144.9478 1.472 148.075851 7.594 152.070572 0.913 164.070786 4.265 173.518661 0.812 178.0867 8.428 190.086609 42.618999 206.962418 1.307 207.113022 1.31 207.961365 1.015 225.12384 25.423 249.160446 2.162 267.170868 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138511 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=MCE-DRUG NAME=SULFALENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=KXRZBTAEDBELFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138511 SCANS=8787 40.018253 0.824 41.038631 0.47 42.033852 0.378 43.017864 0.268 43.029156 0.477 51.022961 0.824 52.018215 0.751 53.038597 24.961 54.033852 1.673 55.017811 0.285 55.029125 0.163 56.036942 0.436 56.049484 0.437 57.044727 0.488 63.022961 0.168 64.018181 0.145 65.035912 0.165 65.038536 80.620003 65.041435 0.697 65.044624 0.434 66.033813 1.189 66.046356 0.239 67.029053 5.488 67.041649 0.244 68.049347 1.641 69.033356 0.555 69.044716 0.254 71.060349 0.488 80.036873 0.215 80.049423 54.755001 80.05162 0.568 81.044662 0.204 82.06514 0.22 83.047966 0.898 90.033829 0.249 91.054214 0.487 92.043282 0.243 92.046013 0.382 92.049416 84.661003 92.052101 1.166 92.05555 1.023 92.059654 0.714 92.062302 0.388 93.033478 1.001 93.057243 1.502 94.039932 4.695 94.06514 0.922 95.047714 0.498 96.055473 2.484 97.039726 0.198 98.071198 1.276 105.06987 0.152 107.085449 0.698 108.039444 0.254 108.044357 62.231998 108.048676 0.561 108.051796 0.555 109.026978 0.384 109.052223 0.188 110.059982 15.529 111.042961 1.423 112.050362 0.438 120.055649 1.022 124.050568 0.615 125.058327 1.627 126.066147 17.004 126.068245 0.235 135.080551 1.282 149.71582 0.479 155.981262 0.711 155.988205 0.338 156.011505 100.0 156.041245 0.675 173.519089 0.364 188.012634 0.359 206.02356 0.647 215.093323 2.211 281.070953 13.777 END IONS BEGIN IONS TITLE=CCMSLIB00010138512 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=MCE-DRUG NAME=SULFALENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=KXRZBTAEDBELFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138512 SCANS=8788 41.038593 0.267 42.033802 0.378 43.017864 0.268 53.038528 0.261 55.017811 0.285 65.038429 24.514999 65.042267 0.553 65.044624 0.434 67.028938 0.39 68.049309 1.641 69.033356 0.555 80.049301 4.871 83.04847 0.361 91.054237 0.261 92.049316 51.563 92.055649 1.023 92.059654 0.714 92.062302 0.388 93.05722 1.502 94.039864 1.106 94.06514 0.922 95.047714 0.498 96.055435 2.484 98.071136 1.149 107.085411 0.698 108.044289 44.945 108.051796 0.555 109.026978 0.384 110.059914 15.529 111.042511 0.802 112.050217 0.336 120.055672 1.022 124.050591 0.615 125.058327 1.627 126.066185 10.142 135.080551 1.282 149.714996 0.42 155.981262 0.711 155.988205 0.338 156.011505 100.0 156.041245 0.675 173.519089 0.364 188.012634 0.359 206.02356 0.647 215.093323 2.211 281.070953 13.777 END IONS BEGIN IONS TITLE=CCMSLIB00010138513 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=MCE-DRUG NAME=SULFALENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=KXRZBTAEDBELFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138513 SCANS=8789 41.038593 0.518 42.033802 0.733 43.017864 0.52 53.038528 0.506 55.017811 0.552 65.038429 47.542999 65.042267 1.073 65.044624 0.842 67.028938 0.756 68.049286 3.039 69.033173 1.076 80.049301 9.447 83.04847 0.701 91.054237 0.507 92.049301 100.0 92.055641 1.984 92.059654 1.384 92.062302 0.753 93.057152 2.913 94.039864 2.144 95.047714 0.966 96.055443 4.818 98.071136 2.229 107.085342 1.354 108.044266 87.166 108.051804 1.076 109.026978 0.745 110.059898 30.115999 111.042511 1.555 112.050217 0.651 120.055649 1.91 124.050591 1.192 125.057983 1.092 126.066139 12.094 156.011337 2.629 END IONS BEGIN IONS TITLE=CCMSLIB00010138514 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=MCE-DRUG NAME=SULFALENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=KXRZBTAEDBELFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138514 SCANS=8790 65.038452 1.146 68.049278 2.259 69.033318 0.666 92.049278 36.438 92.055656 0.75 93.057182 0.983 94.064873 0.618 96.055389 0.795 107.085312 0.842 108.044258 54.464001 108.051788 0.673 110.059929 5.924 120.055687 1.407 125.058311 2.239 126.066154 13.96 135.080536 1.099 155.981354 0.633 156.01149 100.0 156.041245 0.733 173.518082 0.419 206.023849 0.875 215.093323 2.891 281.071838 1.696 END IONS BEGIN IONS TITLE=CCMSLIB00010138515 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=MCE-DRUG NAME=SULFALENE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=KXRZBTAEDBELFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138515 SCANS=8791 68.049507 0.454 69.0336 0.467 92.049576 6.672 93.057556 0.415 94.065269 0.922 107.085648 0.459 108.044449 15.152 110.060013 1.661 125.058548 0.985 126.066277 7.007 135.080566 1.282 149.714996 0.42 155.981201 0.711 155.988205 0.338 156.01152 100.0 156.041245 0.675 173.519943 0.364 188.012634 0.359 206.023285 0.647 215.093323 2.211 281.070862 13.777 END IONS BEGIN IONS TITLE=CCMSLIB00010138516 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138516 SCANS=8792 51.011368 0.219 51.022999 0.3 53.038616 0.684 54.033844 1.071 67.041679 0.344 72.080818 0.551 75.022926 1.914 77.038551 0.698 78.033867 0.333 89.038643 0.196 90.046333 0.227 91.054207 0.614 93.033539 0.262 95.049095 0.805 100.007401 0.359 100.01815 0.44 100.030708 0.303 101.038544 0.724 102.033813 1.075 109.991806 1.227 110.999664 0.596 112.007393 0.62 113.038643 0.242 114.046387 0.301 115.054245 3.817 116.049484 0.481 119.049118 0.935 120.044418 0.191 127.041656 0.56 128.002319 1.215 128.049469 9.203 129.010223 2.714 129.044739 0.783 136.007462 3.248 137.002731 10.177 138.01059 1.073 139.005829 1.659 140.04953 1.292 141.057404 1.106 142.065155 1.924 146.039902 0.261 146.060043 0.986 147.047852 0.82 149.015259 0.632 149.70018 0.209 149.707993 0.462 149.713989 0.483 149.716187 1.067 149.720444 0.232 149.723343 0.371 150.027527 0.354 151.018326 6.706 162.010574 1.766 163.005798 0.532 163.018372 32.872002 164.013626 10.379 165.021545 0.182 167.060532 0.725 168.068344 9.97 169.076096 9.579 171.048096 0.339 173.520966 0.257 173.523026 0.965 173.526184 0.91 173.529678 0.716 176.026337 1.925 176.030777 1.156 177.034119 17.468 177.038452 1.494 178.005569 0.337 178.029327 0.824 180.021088 0.394 182.01683 5.268 183.996185 0.389 184.996582 1.392 185.991898 0.714 187.018463 1.917 188.026245 0.634 189.02153 2.864 190.005661 0.283 191.054092 0.331 192.001129 2.228 195.008331 0.277 196.036987 0.743 197.044785 8.385 198.058929 0.516 200.007446 0.48 202.029739 0.235 203.03717 20.465 204.030441 0.215 204.033783 0.693 204.036026 0.474 204.044998 94.330002 204.054001 0.422 204.05632 0.672 204.059387 0.229 206.016846 1.584 210.011826 2.406 211.060501 0.66 212.007538 3.472 217.057434 0.254 218.065155 0.355 219.005859 0.846 226.023117 0.518 232.013733 1.844 233.027786 3.02 237.063797 0.264 238.01033 0.232 238.071426 5.527 246.029343 0.529 253.034012 1.605 256.013916 0.31 258.016785 0.47 272.970886 0.757 273.02298 0.423 273.033142 0.492 273.040283 100.0 273.057831 0.32 273.096252 0.555 273.109802 0.768 575.177917 0.804 END IONS BEGIN IONS TITLE=CCMSLIB00010138517 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138517 SCANS=8793 54.033791 0.723 72.080818 0.551 163.018478 3.631 164.013351 0.515 169.07608 1.671 173.524078 0.944 173.527115 0.908 173.529678 0.716 177.034515 1.437 182.016876 1.019 197.044907 2.551 203.03714 2.365 204.044998 68.438004 206.016769 1.152 210.011765 2.246 212.007538 2.604 219.005737 0.528 226.02301 0.426 232.013702 1.491 233.027695 2.239 238.07132 4.123 253.033905 1.419 272.970886 0.757 273.040253 100.0 273.096252 0.555 273.109802 0.768 575.177917 0.804 END IONS BEGIN IONS TITLE=CCMSLIB00010138518 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138518 SCANS=8794 54.033791 1.056 72.080818 0.805 163.018478 5.305 164.013351 0.753 169.07608 2.441 173.529678 1.046 177.034515 2.099 182.016876 1.489 197.044907 3.727 203.03714 3.456 204.044998 100.0 206.016769 1.683 210.011765 3.282 212.007538 3.805 219.005737 0.772 226.02301 0.623 232.013702 2.179 233.027695 3.272 238.07132 6.025 253.033905 2.073 273.040283 58.738998 END IONS BEGIN IONS TITLE=CCMSLIB00010138519 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138519 SCANS=8795 173.527115 0.908 204.044846 0.706 272.970856 0.757 273.040253 100.0 273.095795 0.555 273.109863 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010138520 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138520 SCANS=8796 173.524078 1.096 272.970917 0.677 273.040253 100.0 273.096863 0.475 273.109741 0.819 575.177917 0.933 END IONS BEGIN IONS TITLE=CCMSLIB00010138521 PEPMASS=1111.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=valinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138521 SCANS=8797 72.080605 35.132999 173.51384 37.109001 173.52742 100.0 173.532776 55.963001 END IONS BEGIN IONS TITLE=CCMSLIB00010138529 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138529 SCANS=8805 40.018188 0.168 41.025875 0.616 41.038471 1.264 42.033707 6.809 42.035889 0.178 43.029202 0.153 44.049519 0.194 45.768158 0.172 46.968212 0.169 48.983768 1.879 51.022667 0.195 52.017963 8.792 52.022167 0.174 53.025787 0.37 53.038345 0.494 54.03363 1.033 55.041473 0.247 55.054024 11.26 55.058605 0.194 56.049313 0.395 59.975845 0.389 60.05563 1.672 60.983662 2.618 61.978909 0.847 61.991638 0.166 63.994568 0.214 65.038254 0.52 66.033516 1.385 67.028755 0.918 67.041321 4.224 67.054008 0.848 68.049271 0.485 69.044525 0.516 69.069603 0.904 70.065186 0.189 73.978859 1.992 74.999252 1.021 75.994545 0.656 77.038292 0.323 78.010162 1.685 78.033485 0.231 79.021111 0.388 79.028748 0.569 79.054016 2.801 80.036545 1.253 80.04921 0.525 81.04483 0.24 81.069672 1.281 82.064903 0.268 83.085243 0.437 85.978813 4.228 86.03479 0.899 86.986671 3.506 87.994476 5.287 89.002319 2.559 90.010353 0.249 91.053993 0.491 92.049301 0.291 93.04438 1.808 93.056969 0.308 93.069649 0.488 94.052193 1.801 94.064926 0.643 95.048866 0.262 95.060127 0.274 96.044266 0.154 96.081017 0.244 98.096222 0.368 99.994652 0.41 100.989845 0.727 101.002571 0.168 101.015343 0.251 102.010178 2.018 103.005577 0.323 103.054016 0.282 105.044395 1.113 106.052216 0.196 106.064995 0.352 107.060547 0.165 107.072655 0.192 108.080559 0.452 109.088348 0.368 111.055107 0.211 111.994583 0.394 112.050301 0.573 112.989861 1.837 113.997604 1.572 114.010284 0.55 115.005554 2.846 115.030869 0.264 116.000885 0.142 118.065231 0.63 119.060211 0.906 120.080673 1.648 125.107254 0.476 128.026001 0.489 128.992355 0.235 128.998749 0.711 129.003342 0.564 129.010056 0.157 129.021164 100.0 129.030334 1.164 129.032867 0.178 129.038696 0.606 129.043823 0.733 129.050354 0.227 130.016144 0.278 130.041245 0.217 130.065033 0.633 131.060135 0.413 131.072159 0.172 132.068054 0.479 133.075851 0.492 135.066284 0.251 137.081955 0.355 140.026337 0.311 141.021347 1.817 142.029083 0.335 142.04097 0.161 143.01236 0.152 143.049637 0.177 145.02739 0.362 145.076096 0.262 146.072525 0.167 147.067108 0.244 147.091644 6.81 148.099442 2.103 149.081924 0.25 149.707825 0.211 149.710587 0.241 149.713959 0.419 149.717651 0.42 149.72168 0.271 153.021088 0.194 154.028854 0.193 154.041779 0.509 155.013855 0.136 155.036957 2.317 156.057373 1.354 157.027267 1.79 161.082565 0.186 162.102402 0.283 166.041565 0.188 167.036499 0.162 168.045059 0.393 172.087082 0.169 173.519485 0.166 173.52272 0.23 173.525696 0.232 173.528381 0.18 183.030655 0.44 183.038193 0.429 183.068466 61.425999 183.099258 0.247 183.106918 0.429 189.113678 0.894 190.121597 0.449 191.128906 1.699 225.091187 0.333 227.10611 6.646 243.101013 0.308 253.022842 0.344 253.037079 0.284 253.062134 0.674 253.085205 56.532001 253.147324 0.378 271.095978 47.866001 312.048096 0.456 312.067596 0.318 312.102753 0.214 312.133911 61.411999 312.201782 0.306 312.21933 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010138530 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138530 SCANS=8806 41.038803 0.151 42.034096 0.307 43.029202 0.153 44.049519 0.194 45.768158 0.172 55.054256 3.623 56.049488 0.312 60.05563 1.672 67.054268 0.829 68.049637 0.188 69.044678 0.516 69.069862 0.711 70.065186 0.189 75.995071 0.151 78.010651 0.258 79.021111 0.388 79.054192 2.801 80.049507 0.345 81.04483 0.24 81.069893 1.281 82.06517 0.268 83.085434 0.38 86.03479 0.899 87.994858 0.454 90.010498 0.249 91.054344 0.46 93.069946 0.488 94.065155 0.643 95.060226 0.274 96.081017 0.244 98.096436 0.368 100.99015 0.207 101.015343 0.251 102.010513 0.353 103.005745 0.289 103.054413 0.265 105.044693 0.257 106.065269 0.324 107.060699 0.163 108.080902 0.228 109.088455 0.279 112.990654 0.241 114.010574 0.373 115.005791 2.032 115.031258 0.264 116.000885 0.142 118.065384 0.63 119.060432 0.747 120.080894 1.648 125.107292 0.476 128.026245 0.375 128.992355 0.235 128.99884 0.711 129.003342 0.564 129.021393 100.0 129.032867 0.178 129.039505 0.533 129.044128 0.733 129.050446 0.227 130.041199 0.217 130.065292 0.582 132.068329 0.479 133.075867 0.235 135.066574 0.195 140.026703 0.311 141.021515 1.817 142.029373 0.335 142.041046 0.143 143.01236 0.152 143.049637 0.177 145.076523 0.262 146.072495 0.167 147.067139 0.244 147.091812 6.81 148.099594 2.103 149.709534 0.208 149.720474 0.219 154.028854 0.193 154.041977 0.509 155.013855 0.136 155.037155 2.317 156.057541 1.354 157.027924 0.262 161.082565 0.186 162.102646 0.283 166.041565 0.188 168.045197 0.393 172.087082 0.169 173.523163 0.208 173.52597 0.168 183.030731 0.44 183.038193 0.429 183.068558 61.425999 183.099258 0.247 183.106979 0.429 189.113861 0.894 190.121643 0.449 191.129395 0.425 225.090881 0.333 227.106232 5.908 243.101959 0.206 253.022919 0.325 253.037155 0.284 253.085373 56.532001 253.147446 0.378 271.096039 47.866001 312.048096 0.456 312.067596 0.318 312.102753 0.214 312.133911 61.411999 312.201782 0.306 312.21933 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010138531 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138531 SCANS=8807 60.055756 0.446 79.021194 0.631 86.034904 1.419 149.720474 0.357 183.06842 0.849 227.106277 9.621 253.085403 52.563999 271.096008 50.386002 312.048096 0.742 312.067596 0.518 312.13385 100.0 312.201782 0.498 312.21933 0.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138532 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138532 SCANS=8808 41.038803 0.151 42.034096 0.307 43.029202 0.153 44.049519 0.194 45.768158 0.172 55.054256 3.623 56.049488 0.312 60.055653 1.672 67.054268 0.829 68.049637 0.188 69.044678 0.516 69.069862 0.711 70.065186 0.189 75.995071 0.151 78.010651 0.258 79.021225 0.203 79.054192 2.801 80.049507 0.345 81.04483 0.24 81.069893 1.281 82.06517 0.268 83.085434 0.38 86.03495 0.619 87.994858 0.454 90.010498 0.249 91.054344 0.46 93.069946 0.488 94.065155 0.643 95.060226 0.274 96.081017 0.244 98.096436 0.368 100.99015 0.207 101.015343 0.251 102.010513 0.353 103.005745 0.289 103.054413 0.265 105.044693 0.257 106.065269 0.324 107.060699 0.163 108.080902 0.228 109.088455 0.279 112.990654 0.241 114.010574 0.373 115.005791 2.032 115.031258 0.264 116.000885 0.142 118.065384 0.63 119.060432 0.747 120.080894 1.648 125.107292 0.476 128.026245 0.375 128.992355 0.235 128.99884 0.711 129.003342 0.564 129.021393 100.0 129.032867 0.178 129.039505 0.533 129.044128 0.733 129.050446 0.227 130.041199 0.217 130.065292 0.582 132.068329 0.479 133.075867 0.235 135.066574 0.195 140.026703 0.311 141.021515 1.817 142.029373 0.335 142.041046 0.143 143.01236 0.152 143.049637 0.177 145.076523 0.262 146.072495 0.167 147.067139 0.244 147.091812 6.81 148.099594 2.103 149.709534 0.208 154.028854 0.193 154.041977 0.509 155.013855 0.136 155.037155 2.317 156.057541 1.354 157.027924 0.262 161.082565 0.186 162.102646 0.283 166.041565 0.188 168.045197 0.393 172.087082 0.169 173.52597 0.168 183.030731 0.44 183.038193 0.429 183.068573 61.425999 183.099258 0.247 183.106979 0.429 189.113861 0.894 190.121643 0.449 191.129395 0.425 225.090881 0.333 227.106552 0.314 243.101959 0.206 253.085388 9.25 271.0961 8.182 END IONS BEGIN IONS TITLE=CCMSLIB00010138533 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138533 SCANS=8809 60.055489 0.872 79.02092 0.529 86.034561 1.59 129.021439 1.231 173.523163 0.367 183.068405 7.326 227.106171 7.442 253.022919 0.574 253.037155 0.503 253.085358 100.0 253.147446 0.668 271.096039 84.669998 312.102753 0.378 312.134186 22.146999 END IONS BEGIN IONS TITLE=CCMSLIB00010138534 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138534 SCANS=8810 60.055756 0.446 79.021194 0.631 86.034904 1.419 149.720474 0.357 183.06842 0.849 227.106323 9.621 253.085403 52.563999 271.096039 50.386002 312.048096 0.742 312.067596 0.518 312.13385 100.0 312.201782 0.498 312.21933 0.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138535 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138535 SCANS=8811 41.038803 0.151 42.034096 0.307 43.029202 0.153 44.049519 0.194 45.768158 0.172 55.054287 3.623 56.049488 0.312 60.055653 1.672 67.054268 0.829 68.049637 0.188 69.044678 0.516 69.069862 0.711 70.065186 0.189 75.995071 0.151 78.010651 0.258 79.021225 0.203 79.05423 2.801 80.049507 0.345 81.04483 0.24 81.069893 1.281 82.06517 0.268 83.085434 0.38 86.03495 0.619 87.994858 0.454 90.010498 0.249 91.054344 0.46 93.069946 0.488 94.065155 0.643 95.060226 0.274 96.081017 0.244 98.096436 0.368 100.99015 0.207 101.015343 0.251 102.010513 0.353 103.005745 0.289 103.054413 0.265 105.044693 0.257 106.065269 0.324 107.060699 0.163 108.080902 0.228 109.088455 0.279 112.990654 0.241 114.010574 0.373 115.005821 2.032 115.031258 0.264 116.000885 0.142 118.065384 0.63 119.060432 0.747 120.080894 1.648 125.107292 0.476 128.026245 0.375 128.992355 0.235 128.99884 0.711 129.003342 0.564 129.021423 100.0 129.039505 0.533 129.044128 0.733 129.050446 0.227 130.041199 0.217 130.065292 0.582 132.068329 0.479 133.075867 0.235 135.066574 0.195 140.026703 0.311 141.021545 1.817 142.029373 0.335 142.041046 0.143 143.01236 0.152 143.049637 0.177 145.076523 0.262 146.072495 0.167 147.067139 0.244 147.091827 6.81 148.099625 2.103 149.709534 0.208 154.028854 0.193 154.041977 0.509 155.013855 0.136 155.03717 2.317 156.057541 1.354 157.027924 0.262 161.082565 0.186 162.102646 0.283 166.041565 0.188 168.045197 0.393 172.087082 0.169 173.52597 0.168 183.030731 0.44 183.038193 0.429 183.068588 61.425999 183.099258 0.247 183.106979 0.429 189.113861 0.894 190.121643 0.449 191.129395 0.425 225.090881 0.333 227.106552 0.314 243.101959 0.206 253.085373 9.25 271.0961 8.182 END IONS BEGIN IONS TITLE=CCMSLIB00010138536 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138536 SCANS=8812 60.055489 0.872 79.02092 0.529 86.034561 1.59 129.021439 1.231 183.06842 7.326 227.106232 7.442 253.022919 0.574 253.037155 0.503 253.085358 100.0 253.147446 0.668 271.0961 84.669998 312.102753 0.378 312.134216 22.146999 END IONS BEGIN IONS TITLE=CCMSLIB00010138537 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138537 SCANS=8813 41.358936 1.128 41.361156 1.87 70.039658 0.834 118.064819 3.144 134.096207 3.821 139.054123 0.748 149.706772 1.228 149.709305 1.602 149.711578 1.747 149.715454 2.242 149.716766 0.968 149.718811 1.989 149.72261 1.036 152.061768 1.072 163.05397 3.235 164.061874 2.782 165.069611 6.898 173.515961 0.594 173.518387 0.766 173.521301 0.907 173.524551 0.935 173.527817 0.864 173.529221 0.739 177.056961 0.667 190.065002 3.864 191.072906 4.502 192.080719 11.058 193.08844 1.246 194.096786 0.703 202.078156 0.66 206.096924 0.751 207.104111 3.98 208.112091 6.03 213.069336 0.923 215.085388 0.846 219.091827 1.833 220.099533 2.438 221.107437 1.225 225.06987 0.812 226.077805 3.335 234.116409 0.714 235.053879 1.095 235.123093 40.980999 235.150711 0.617 236.061417 1.048 236.130829 11.392 237.070053 6.75 237.13887 2.277 238.07695 1.609 239.085587 20.201 240.092438 1.669 241.100876 3.104 250.077911 2.173 251.073471 2.075 251.154236 25.736 251.184509 0.663 252.090836 2.495 253.088974 2.246 254.09642 2.906 255.103607 0.673 259.136108 0.679 268.112091 4.684 269.120117 1.017 283.133057 0.898 284.143463 4.476 295.123352 0.764 296.131348 0.887 297.138733 1.581 298.146088 0.669 311.154449 4.474 312.162354 4.37 313.169617 1.959 324.149414 1.385 326.165253 0.932 327.185181 3.619 328.193359 6.981 329.200958 1.534 340.180511 44.872002 341.188446 2.819 342.196289 0.666 356.172913 1.045 356.211914 100.0 356.314392 0.677 357.219971 2.924 372.185913 0.649 372.243134 76.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010138538 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138538 SCANS=8814 41.358936 1.128 41.361156 1.87 70.039658 0.834 118.064545 0.899 134.096222 3.205 173.518387 0.766 173.522354 0.874 173.526321 0.83 192.080261 0.842 207.104263 2.098 208.111984 4.841 221.106903 0.642 235.122955 13.467 236.130829 4.632 237.138214 1.352 251.154175 10.197 268.112244 1.321 269.120026 0.741 284.143494 4.311 297.137787 0.986 298.14621 0.659 311.154388 2.094 312.162384 3.379 313.169067 1.959 326.165436 0.813 327.184814 2.601 328.193146 5.746 329.201385 1.208 340.180328 16.013 341.188477 2.572 342.196289 0.666 356.173126 0.976 356.211853 100.0 357.219879 2.924 372.185913 0.649 372.243134 76.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010138539 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138539 SCANS=8815 70.039658 1.327 134.096191 4.022 173.526321 1.32 207.104736 1.041 208.112152 2.699 235.123154 3.64 236.13089 7.37 251.154327 16.225 284.143829 2.729 327.185364 1.521 328.19339 7.145 329.202362 1.922 341.189728 1.136 342.196777 0.985 356.173126 1.553 356.212219 100.0 357.219879 4.653 372.243469 42.157001 END IONS BEGIN IONS TITLE=CCMSLIB00010138540 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138540 SCANS=8816 41.358936 1.475 41.361156 2.446 173.518387 1.002 173.521667 1.143 372.185913 0.848 372.243042 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138541 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138541 SCANS=8817 118.064545 0.899 134.096237 3.205 173.523148 0.759 192.080261 0.842 207.104111 2.098 208.111923 4.841 221.106903 0.642 235.122925 13.467 236.130768 4.356 237.138214 1.352 251.154007 8.187 268.112244 1.321 269.120026 0.741 284.143372 4.311 297.137787 0.986 298.14621 0.659 311.154388 2.094 312.162384 3.379 313.169067 1.959 326.165436 0.813 327.184631 2.601 328.192932 5.746 329.200409 1.202 340.180328 16.013 341.18811 2.572 342.195862 0.666 356.211609 100.0 372.242645 2.587 END IONS BEGIN IONS TITLE=CCMSLIB00010138542 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138542 SCANS=8818 70.039658 1.327 134.096146 4.022 173.527206 0.994 207.104736 1.041 208.112152 2.699 235.123154 3.64 236.130875 7.37 251.154297 16.225 284.143829 2.729 327.185364 1.521 328.193481 7.145 329.202362 1.922 341.189728 1.136 342.196777 0.985 356.173126 1.553 356.212402 100.0 357.219879 4.653 372.243622 42.157001 END IONS BEGIN IONS TITLE=CCMSLIB00010138543 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138543 SCANS=8819 41.358875 1.475 41.361168 2.446 173.519379 0.84 372.185913 0.848 372.242981 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138544 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138544 SCANS=8820 118.064545 0.899 134.096237 3.205 192.080261 0.842 207.104111 2.098 208.111923 4.841 221.106903 0.642 235.122894 13.467 236.130768 4.356 237.138214 1.352 251.153976 8.187 268.112244 1.321 269.120026 0.741 284.143372 4.311 297.137787 0.986 298.14621 0.659 311.154388 2.094 312.162384 3.379 313.169067 1.959 326.165436 0.813 327.184631 2.601 328.192932 5.746 329.200409 1.202 340.180206 16.013 341.18811 2.572 342.195862 0.666 356.211548 100.0 372.242645 2.587 END IONS BEGIN IONS TITLE=CCMSLIB00010138545 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138545 SCANS=8821 42.033741 0.549 50.014984 0.148 51.022816 0.34 51.771114 0.133 51.774132 0.235 53.03846 0.768 54.033585 0.508 63.022652 0.414 65.038361 0.307 66.033714 0.432 68.049065 0.222 74.014778 0.446 75.022575 0.505 76.030426 0.405 77.03833 0.966 78.033745 0.104 78.046112 0.172 79.054291 0.143 80.049278 1.226 86.014801 0.168 87.022598 0.678 89.038246 0.294 92.049126 0.114 94.064896 0.241 95.048927 0.654 95.060112 1.481 96.044182 0.147 98.014771 0.707 99.022606 0.573 100.030502 0.215 102.046196 0.283 104.049339 0.524 105.04454 0.141 107.06031 0.385 109.075447 0.156 110.014771 0.238 111.022598 0.463 113.038315 0.332 114.033813 0.107 115.054054 0.502 116.049522 0.201 117.056839 0.108 121.075935 0.652 122.014862 0.691 123.022621 0.336 124.030457 0.234 125.038315 0.659 126.046135 0.683 127.054062 0.319 128.049255 0.341 128.060791 0.1 135.023056 0.102 136.086823 1.882 137.038422 0.46 138.033203 0.112 138.046265 0.324 139.054199 0.468 140.049393 1.837 140.061279 0.11 141.057449 0.106 141.069611 0.409 145.064651 0.444 145.076035 0.17 146.059799 0.138 147.079086 0.185 149.038483 0.308 149.70787 0.108 149.710907 0.18 149.714722 0.237 149.717667 0.213 149.720139 0.179 149.722641 0.132 150.046265 5.58 150.060165 0.115 150.102417 0.844 151.041458 0.128 151.054077 4.372 152.049667 0.359 152.06192 9.379 152.0737 0.104 153.056961 0.871 153.069778 2.524 154.065018 0.372 155.060211 0.337 161.038422 1.415 162.046326 0.935 162.102554 7.626 163.054153 4.025 164.049301 2.212 164.062363 1.171 165.043808 0.114 165.057068 0.392 165.070038 1.736 166.065094 0.374 166.078232 0.133 167.072968 0.572 168.068527 0.171 169.064774 5.039 170.060013 0.822 173.513977 0.098 173.516113 0.117 173.519516 0.13 173.5215 0.17 173.524002 0.162 173.525909 0.164 173.5289 0.153 175.041534 0.123 176.048996 0.109 177.057251 3.452 178.047455 0.104 178.065109 6.745 178.079041 0.311 178.097534 6.465 178.112106 0.105 179.059937 1.293 179.073074 8.202 179.091354 0.116 180.061493 0.103 180.066864 0.103 180.08075 24.066999 180.117477 0.192 181.075745 0.125 183.068192 0.132 187.041443 0.144 188.049469 1.219 189.057266 1.206 190.045029 0.132 190.050629 0.115 190.065109 14.582 190.084946 0.118 190.097763 0.711 191.057388 0.144 191.060226 0.428 191.072876 4.862 191.074905 0.136 191.093292 0.122 192.068085 2.699 192.08139 1.229 194.059875 0.265 196.075668 3.611 205.05365 0.11 205.076187 19.791 205.098495 0.105 205.121628 0.109 206.083923 16.236 207.033035 0.184 207.045807 0.676 207.055023 0.565 207.068283 0.224 207.091705 100.0 207.112732 0.101 207.127701 0.508 207.138 0.7 207.151154 0.275 207.164047 0.136 208.075775 1.462 208.095428 0.178 208.108353 0.354 209.083237 0.189 235.098694 0.144 369.171143 0.133 384.182434 1.3 412.188568 1.709 END IONS BEGIN IONS TITLE=CCMSLIB00010138546 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138546 SCANS=8822 51.771305 0.191 51.774143 0.177 79.054291 0.214 80.049271 0.977 94.064659 0.168 95.060425 0.285 104.049438 0.313 121.075905 0.763 136.08696 1.115 140.049438 0.181 150.102585 0.255 152.06218 0.444 153.069931 0.978 162.102661 5.603 163.054138 0.225 165.069916 0.546 166.078384 0.159 167.072922 0.438 169.065186 0.312 173.519897 0.211 173.523987 0.241 178.06543 0.819 178.080292 0.196 178.097763 6.168 179.073212 1.819 180.080963 14.443 190.065338 3.361 190.097763 1.059 191.073135 2.193 192.067429 1.5 192.08139 1.83 196.075882 2.755 205.076401 3.903 205.098495 0.156 206.084122 12.257 207.033096 0.176 207.045959 0.664 207.055176 0.574 207.091873 100.0 207.128372 0.458 207.138031 0.722 207.151047 0.293 208.075912 1.656 208.108353 0.527 235.098694 0.215 369.171143 0.197 384.182434 1.935 412.188568 2.544 END IONS BEGIN IONS TITLE=CCMSLIB00010138547 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138547 SCANS=8823 51.774136 0.309 79.054291 0.43 80.049271 1.965 94.064659 0.338 95.060425 0.574 104.049438 0.631 121.075905 1.535 136.08696 2.243 140.049438 0.364 150.102585 0.514 152.06218 0.893 153.069931 1.967 162.102615 7.651 163.054138 0.454 165.069916 1.098 166.078384 0.32 167.072922 0.881 169.065186 0.628 173.524506 0.429 178.06543 1.647 178.080292 0.395 178.097687 12.412 179.073212 3.66 180.080963 29.063999 190.065308 6.764 191.073135 4.413 192.067429 3.019 192.08139 3.682 196.075882 5.543 205.07637 7.854 205.098495 0.315 206.084106 24.665001 207.046158 0.641 207.055054 0.459 207.091843 100.0 207.12793 0.541 207.137924 0.699 208.075912 3.332 END IONS BEGIN IONS TITLE=CCMSLIB00010138548 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138548 SCANS=8824 51.771305 0.191 51.774151 0.177 162.102676 5.603 173.519897 0.211 178.097763 5.489 180.081024 0.387 190.065918 0.2 190.097687 0.719 205.077271 0.168 206.084518 0.411 207.045776 0.664 207.055115 0.515 207.091827 100.0 207.128342 0.458 207.137955 0.722 207.151047 0.293 235.098053 0.215 369.171143 0.197 384.181946 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010138549 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138549 SCANS=8825 162.102722 3.533 173.523529 0.29 178.09787 4.717 190.097809 1.272 207.033096 0.211 207.046051 0.744 207.055267 0.69 207.091934 100.0 207.128784 0.367 207.138184 0.707 208.108353 0.634 235.099518 0.202 384.182526 2.326 412.188568 3.058 END IONS BEGIN IONS TITLE=CCMSLIB00010138560 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138560 SCANS=8836 41.038471 0.417 42.033691 7.487 43.028931 8.15 53.038376 0.772 55.028862 1.275 55.054108 2.62 56.04929 0.682 57.013268 3.398 57.044472 27.423 57.04784 0.734 59.028908 0.481 59.060108 12.339 63.022583 0.601 68.023926 0.412 69.007965 1.285 74.014626 0.331 77.038185 0.427 79.053902 5.217 81.013168 1.788 81.069588 22.441999 81.074852 0.342 82.039612 13.021 83.023796 0.374 83.028786 1.031 83.085335 1.85 84.055283 2.532 87.022568 0.953 88.017883 0.683 95.048683 0.443 98.014732 0.498 98.070976 4.741 99.066193 4.222 107.020844 0.345 107.028763 10.38 108.024071 1.107 109.064636 0.474 111.022949 0.34 114.033447 0.785 115.041054 0.347 122.014595 0.507 123.066399 0.702 123.091454 0.426 124.017784 1.992 125.045494 2.712 126.045731 0.523 126.091164 0.564 134.039719 25.606001 134.048782 0.4 134.052017 0.413 137.019516 0.701 137.082352 0.379 140.04924 0.714 140.09285 81.593002 140.102859 1.231 140.106201 0.382 140.112366 0.639 140.118256 0.675 141.044037 0.39 141.076813 0.783 144.024109 0.611 149.699112 0.467 149.706284 0.354 149.708542 0.644 149.711334 0.777 149.714844 1.081 149.718506 0.592 149.720535 0.743 149.723557 0.402 149.727264 0.628 150.04599 1.978 151.052063 0.366 151.086456 0.998 152.061081 1.363 152.092972 0.574 153.066513 1.324 153.06929 0.798 154.07312 0.644 157.025772 1.059 160.039169 1.208 161.050842 0.817 162.034912 3.415 162.042969 0.491 162.089371 0.373 162.1026 0.812 163.053726 1.885 164.030441 2.047 164.047104 0.405 164.057663 1.357 164.060196 0.942 164.093018 3.088 165.02562 0.387 165.052841 0.685 165.066299 0.724 166.072388 10.15 166.088699 0.332 169.064499 0.39 170.067963 0.452 172.030548 1.077 173.515793 0.343 173.518356 0.552 173.522552 0.582 173.526443 0.56 173.53093 0.411 178.064209 0.509 178.077972 0.959 178.108643 2.197 179.06955 0.532 179.071793 0.576 179.082382 1.027 180.080154 2.802 180.088989 0.402 181.084045 2.357 182.04126 1.16 184.036942 28.257 188.049484 0.994 189.054611 1.238 190.064865 6.27 191.068726 7.551 191.071747 0.434 192.06842 0.93 192.075424 4.132 193.071411 0.934 195.112732 0.692 205.076126 1.554 206.081345 2.598 207.087799 0.46 207.091156 17.240999 207.122513 0.374 207.126526 0.396 208.095032 19.482 220.155884 2.409 227.043335 0.41 235.098007 0.654 236.101166 0.851 248.090897 0.499 248.150528 100.0 248.197433 0.516 248.21077 0.572 289.113342 0.406 309.120941 2.236 430.205292 0.835 448.206482 14.659 END IONS BEGIN IONS TITLE=CCMSLIB00010138561 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138561 SCANS=8837 42.033836 1.376 55.054108 6.864 56.049374 1.024 57.044609 14.945 59.06023 11.934 79.05407 2.552 81.069649 21.413 82.039757 8.683 83.085335 4.848 84.055519 3.068 98.071152 3.136 99.066315 4.769 109.064598 1.243 134.040009 0.957 140.092941 92.574997 151.086655 1.042 153.069626 1.362 154.073288 1.073 160.039169 1.997 161.050842 2.141 162.035049 4.166 166.072479 7.791 173.5168 1.078 173.519989 1.148 173.523331 1.401 178.078079 2.513 178.10817 2.396 179.082382 2.69 180.081451 2.752 180.088989 1.053 181.084091 3.56 182.041428 1.167 184.036972 64.279999 190.065048 3.199 191.06987 4.466 192.0755 1.679 195.112732 1.812 206.082993 2.076 207.091293 14.209 208.095001 16.162001 220.155746 4.644 227.043335 1.075 235.098007 1.715 236.101166 2.23 248.150574 100.0 289.113342 1.065 309.121063 5.858 430.205292 2.188 448.206482 38.407001 END IONS BEGIN IONS TITLE=CCMSLIB00010138562 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138562 SCANS=8838 42.033836 1.486 55.054077 7.415 56.049374 1.106 57.044586 16.143 59.060223 12.891 79.05407 2.757 81.069641 23.129999 82.039742 9.38 83.085281 4.66 84.055519 3.314 98.071121 3.387 99.066315 5.152 109.064598 1.342 134.040009 1.033 140.092987 100.0 151.086655 1.125 153.069626 1.471 154.073288 1.159 160.039169 2.157 161.050903 2.312 162.034973 4.5 166.072495 8.416 173.519989 1.24 178.078125 2.714 178.108185 2.589 179.082047 2.906 180.081131 2.973 181.084137 3.845 182.041428 1.26 184.037048 69.435997 190.065201 3.456 191.070206 4.824 192.0755 1.813 195.113007 1.393 206.082916 2.243 207.091019 8.964 208.095184 10.042 220.156036 4.171 227.043274 1.09 248.150909 26.219 309.122437 1.381 END IONS BEGIN IONS TITLE=CCMSLIB00010138563 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138563 SCANS=8839 140.092575 3.89 173.5168 2.806 180.088989 2.742 195.112732 4.719 207.091492 30.049999 208.095016 38.752998 235.098007 4.465 236.101044 5.806 248.15062 77.473999 430.205292 5.698 448.206573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138564 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138564 SCANS=8840 55.054192 2.283 57.044712 3.333 59.060272 3.28 81.069672 9.93 82.039787 2.525 83.085381 4.848 98.071243 0.999 99.066292 1.346 140.092896 75.448997 161.050766 1.564 162.035339 1.071 166.072449 3.056 173.523331 1.401 178.077988 1.08 178.108124 1.251 179.082855 1.93 180.08197 1.739 181.084015 2.41 184.036835 28.643999 190.064804 1.851 191.069183 2.113 195.112488 1.579 206.08313 1.21 207.091293 14.209 208.094894 16.162001 220.155502 4.644 227.043381 1.075 236.101425 1.115 248.150467 100.0 289.113342 1.065 309.120758 5.858 448.204956 2.113 END IONS BEGIN IONS TITLE=CCMSLIB00010138565 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138565 SCANS=8841 42.033836 1.486 55.054131 7.415 56.049374 1.106 57.044617 16.143 59.060265 12.891 79.05407 2.757 81.069672 23.129999 82.03978 9.38 83.08532 4.66 84.055519 3.314 98.071121 3.387 99.066338 5.152 109.064598 1.342 134.040009 1.033 140.093018 100.0 151.086655 1.125 153.069626 1.471 154.073288 1.159 160.039169 2.157 161.050903 2.312 162.035019 4.5 166.072464 8.416 173.519989 1.24 178.078125 2.714 178.108185 2.589 179.082047 2.906 180.081131 2.973 181.084137 3.845 182.041428 1.26 184.037064 69.435997 190.065201 3.456 191.070206 4.824 192.0755 1.813 195.113007 1.393 206.082916 2.243 207.091019 8.964 208.095184 10.042 220.156067 4.171 227.043274 1.09 248.150894 26.219 309.122437 1.381 END IONS BEGIN IONS TITLE=CCMSLIB00010138566 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138566 SCANS=8842 140.092575 3.89 173.516891 2.806 180.088989 2.742 195.112732 4.719 207.091492 30.049999 208.095016 38.752998 235.098007 4.465 236.101044 5.806 248.150604 77.473999 430.205292 5.698 448.206482 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138567 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138567 SCANS=8843 55.054192 2.283 57.044712 3.333 59.060272 3.28 81.06974 9.93 82.039787 2.525 83.085403 4.848 98.071243 0.999 99.066292 1.346 140.092941 75.448997 161.050766 1.564 162.035339 1.071 166.07251 3.056 173.523331 1.401 178.077988 1.08 178.108124 1.251 179.082855 1.93 180.08197 1.739 181.084015 2.41 184.036835 28.643999 190.064804 1.851 191.069183 2.113 195.112488 1.579 206.08313 1.21 207.091293 14.209 208.094925 16.162001 220.155518 4.644 227.043381 1.075 236.101425 1.115 248.150436 100.0 289.113342 1.065 309.120483 5.858 448.204956 2.113 END IONS BEGIN IONS TITLE=CCMSLIB00010138568 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138568 SCANS=8844 69.033302 6.471 95.048958 2.275 97.044502 4.094 111.047592 6.093 124.05545 23.886999 133.044525 10.571 138.034927 5.101 148.019241 5.445 149.698303 1.881 149.706268 3.207 149.709106 5.207 149.711426 7.015 149.714447 4.062 149.718033 9.401 149.720642 8.024 149.724182 3.656 150.034775 3.772 160.055511 10.115 164.014191 3.378 173.516251 2.627 173.517776 3.352 173.520142 4.162 173.524796 3.955 173.527481 4.045 173.530655 3.032 188.050568 28.900999 197.028763 2.198 206.061127 30.003 210.078644 2.556 211.032593 3.107 212.040298 15.425 213.047882 4.871 218.061279 8.555 224.040359 16.268 225.048111 13.454 226.055954 19.539 238.055252 3.056 240.035049 3.035 241.043121 7.668 320.076263 2.163 322.081024 5.269 323.064667 3.307 335.088287 6.772 338.075958 2.135 350.0755 100.0 351.082886 6.704 352.090729 6.51 364.054291 2.47 376.054626 11.733 377.0625 13.159 378.069794 2.513 425.145233 7.505 432.082123 2.96 444.081726 9.192 445.09024 3.178 446.098358 2.828 451.123535 22.509001 471.106567 2.059 487.10318 4.95 511.141632 2.288 519.146301 2.759 555.130005 17.85 630.199463 7.921 END IONS BEGIN IONS TITLE=CCMSLIB00010138569 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138569 SCANS=8845 69.033302 6.471 111.047592 6.093 124.055489 23.886999 133.044693 5.729 138.034927 5.101 148.019348 5.445 150.034775 3.772 160.055588 10.115 164.014191 3.378 173.520004 3.749 173.527863 2.919 188.050598 28.900999 197.028763 2.198 206.061066 29.709999 210.078644 2.556 211.032486 3.107 212.040298 15.425 213.047882 4.871 218.061279 8.555 224.040359 16.268 225.04808 13.454 226.055954 19.539 238.055252 3.056 240.035049 3.035 241.043442 3.362 320.076263 2.163 322.081024 5.269 323.064667 3.307 335.088287 6.772 338.075958 2.135 350.075592 100.0 351.082855 6.704 352.090729 6.51 364.054291 2.47 376.054626 11.733 377.06192 13.159 378.069794 2.513 425.145233 7.505 432.082123 2.96 444.081726 9.192 445.09024 3.178 446.098358 2.828 451.123535 22.509001 471.106567 2.059 487.10318 4.95 511.141632 2.288 519.146301 2.759 555.130005 17.85 630.199463 7.921 END IONS BEGIN IONS TITLE=CCMSLIB00010138570 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138570 SCANS=8846 69.03334 21.868 111.047592 20.59 124.055557 80.719002 133.044693 19.358999 138.034927 17.238001 148.019348 18.400999 150.034851 12.745 160.055603 34.181 164.014191 11.416 188.050598 97.664001 197.028763 7.427 206.06105 100.0 210.078644 8.637 211.032486 10.501 212.040207 52.125 213.047638 16.459 218.061447 10.47 224.040359 54.971001 225.04808 45.465 226.055923 66.025002 238.055252 10.326 241.043442 11.361 320.076263 7.31 322.082275 7.289 323.064667 11.176 335.088501 22.884001 350.075012 97.778999 351.082367 22.653 352.089691 9.236 364.054291 8.348 376.054047 39.646999 377.06192 44.466999 378.069 8.491 444.082733 14.196 445.088287 10.738 451.122437 26.566999 487.101532 10.891 END IONS BEGIN IONS TITLE=CCMSLIB00010138571 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138571 SCANS=8847 173.527863 20.275 555.130005 100.0 630.198608 55.021999 END IONS BEGIN IONS TITLE=CCMSLIB00010138572 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138572 SCANS=8848 69.033226 3.069 124.055412 23.457001 150.034622 1.942 160.055496 2.487 173.520004 3.749 188.050583 10.998 206.061081 29.709999 212.040909 2.332 213.048477 2.073 218.061218 8.555 226.056122 3.994 240.035049 3.035 322.080505 5.269 335.087463 1.879 338.075958 2.135 350.075745 100.0 351.084106 2.527 352.091187 6.51 376.055969 5.245 378.070862 1.921 425.145233 7.505 432.082123 2.96 444.081268 9.192 445.092499 2.718 446.098358 2.828 451.123932 22.509001 471.106567 2.059 487.104248 4.95 511.141632 2.288 519.146301 2.759 555.130005 17.85 630.202881 2.008 END IONS BEGIN IONS TITLE=CCMSLIB00010138573 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138573 SCANS=8849 42.033764 2.232 44.979156 3.167 58.064831 100.0 58.06826 3.094 91.053795 3.122 98.096024 2.971 105.033211 6.024 109.010658 2.451 115.053909 4.301 118.064941 3.7 119.072639 18.677 123.025871 5.339 135.026093 4.996 139.054001 2.895 146.060028 3.036 149.707382 4.368 149.712402 3.93 149.715942 8.737 149.720474 2.718 149.722168 5.062 160.099426 9.868 163.053848 2.777 163.057343 5.141 164.061874 7.726 165.069946 61.855 165.07283 6.394 166.061798 2.114 166.077744 55.771 173.513824 3.303 173.515717 4.606 173.518051 5.522 173.521011 6.597 173.526031 6.546 173.528687 5.526 173.533066 3.902 173.535614 2.235 183.080536 3.442 189.102112 56.273998 192.090256 2.083 201.046509 40.566002 207.09111 1.697 208.115555 69.802002 389.142334 20.495001 END IONS BEGIN IONS TITLE=CCMSLIB00010138574 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138574 SCANS=8850 58.064831 100.0 105.033302 6.808 123.025612 1.85 135.026169 5.646 146.06012 3.431 149.720474 3.072 160.099426 11.151 163.057449 5.81 165.070129 25.375999 165.072525 7.226 166.077805 44.963001 173.51889 6.24 173.521744 7.455 173.524597 4.321 183.080444 3.89 189.102142 21.662001 192.090256 2.354 201.0466 31.632 207.09111 1.918 208.115555 58.166 389.142883 17.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010138575 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138575 SCANS=8851 58.064899 48.507999 149.720581 9.995 173.521744 24.254999 208.115509 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138576 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138576 SCANS=8852 58.064857 57.698002 105.033302 15.141 135.026138 12.557 146.06012 7.631 149.720337 5.65 160.099426 24.801001 165.070129 56.438 166.07782 100.0 173.51889 13.878 183.080444 8.651 189.10202 19.684999 192.090256 5.235 201.046829 15.468 END IONS BEGIN IONS TITLE=CCMSLIB00010138577 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138577 SCANS=8853 58.064812 100.0 123.025612 1.85 135.026245 1.792 163.057449 5.81 165.072525 7.226 166.077759 7.276 173.524597 4.321 189.102188 21.662001 201.046555 31.632 207.09111 1.918 208.115585 58.166 389.142883 17.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010138578 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138578 SCANS=8854 41.267872 0.196 42.033871 0.316 50.015133 0.348 51.022945 1.641 53.002201 1.925 55.054226 0.181 57.01347 0.075 59.029114 0.217 65.038521 2.204 68.005653 0.109 69.013435 1.156 71.029106 0.921 73.008415 0.06 74.01503 7.737 75.015289 0.051 75.019577 0.074 75.02285 58.620998 75.025307 0.483 79.017792 0.259 85.044731 0.144 93.033447 2.048 95.029114 6.067 95.031853 0.071 99.024017 0.155 100.111992 3.11 109.04467 0.27 111.043983 1.825 113.034042 0.127 113.039642 40.075001 113.043488 0.428 113.046638 0.115 115.04393 0.079 121.039688 0.093 122.016411 0.06 123.002708 0.257 123.009781 0.071 123.014297 0.085 123.018913 0.464 123.024002 100.0 123.026253 1.548 123.029198 0.917 123.032265 0.264 123.035065 34.891998 123.037483 0.293 123.040474 0.382 123.044846 0.513 123.050888 0.163 124.032265 0.243 136.055588 0.083 149.71347 0.057 149.715668 0.176 165.038193 0.34 165.044983 0.224 165.055908 0.072 165.059723 0.286 165.06282 0.5 165.07106 82.166 165.079254 0.632 165.081451 0.159 165.084122 0.134 165.090668 0.057 165.097244 0.317 165.103668 0.386 165.112839 0.124 173.522202 0.077 173.525253 0.116 173.526688 0.063 246.165222 0.327 264.109985 0.196 264.175751 32.376999 264.226532 0.144 264.242554 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010138579 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138579 SCANS=8855 75.02298 0.25 95.029099 0.288 100.112007 2.222 109.044533 0.36 113.039482 2.68 123.002708 0.474 123.02388 100.0 123.034157 4.369 123.041092 0.704 123.044937 0.945 123.050888 0.3 165.038193 0.626 165.044983 0.412 165.059265 0.527 165.071121 92.862999 165.097244 0.585 165.103668 0.712 165.112839 0.228 173.525635 0.212 264.109985 0.361 264.175751 59.687 264.226532 0.266 264.242554 0.452 END IONS BEGIN IONS TITLE=CCMSLIB00010138580 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138580 SCANS=8856 75.02298 0.25 95.029099 0.288 100.111832 0.661 109.044533 0.36 113.039482 2.68 123.002708 0.474 123.023834 100.0 123.034157 4.369 123.041092 0.704 123.044937 0.945 123.050888 0.3 165.071136 14.519 END IONS BEGIN IONS TITLE=CCMSLIB00010138581 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138581 SCANS=8857 100.112091 2.392 123.024139 14.127 165.038223 0.674 165.044983 0.444 165.059265 0.567 165.071167 100.0 165.097244 0.63 165.103867 0.767 165.112839 0.246 173.525635 0.228 264.176056 18.139 END IONS BEGIN IONS TITLE=CCMSLIB00010138582 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138582 SCANS=8858 100.111969 2.771 123.02433 3.102 165.038132 0.562 165.07103 80.078003 165.103256 0.578 264.109985 0.604 264.17569 100.0 264.226532 0.446 264.242554 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010138583 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138583 SCANS=8859 75.02298 0.25 95.029099 0.288 100.111832 0.661 109.044533 0.36 113.039482 2.68 123.002708 0.474 123.023811 100.0 123.034119 4.369 123.041092 0.704 123.044945 0.945 123.050888 0.3 165.071106 14.519 END IONS BEGIN IONS TITLE=CCMSLIB00010138584 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138584 SCANS=8860 100.112045 2.392 123.024117 14.127 165.038223 0.674 165.044983 0.444 165.071121 100.0 165.097244 0.63 165.103867 0.767 165.112839 0.246 264.175964 18.139 END IONS BEGIN IONS TITLE=CCMSLIB00010138585 PEPMASS=264.176 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=MCE-DRUG NAME=MELPERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138585 SCANS=8861 100.111954 2.771 123.024292 3.102 165.038132 0.562 165.070969 80.078003 165.103256 0.578 264.109985 0.604 264.175598 100.0 264.226532 0.446 264.242554 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010138586 PEPMASS=287.091 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=MCE-DRUG NAME=Sakuranetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1 INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138586 SCANS=8862 55.054024 1.806 65.038406 2.131 67.017609 19.445 68.996826 4.142 79.021141 3.802 91.053986 31.066 95.048927 7.157 107.049026 3.631 111.043907 13.92 119.048973 48.368 123.043869 3.376 139.039017 2.131 147.044083 32.205002 149.711182 2.676 167.034027 100.0 185.044617 7.848 193.049652 1.651 287.091797 99.872002 END IONS BEGIN IONS TITLE=CCMSLIB00010138587 PEPMASS=287.091 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=MCE-DRUG NAME=Sakuranetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1 INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138587 SCANS=8863 55.054024 1.806 65.038406 2.131 67.017609 19.445 68.996826 4.142 91.053986 31.066 95.048927 7.157 107.049026 3.631 111.043907 13.92 119.048973 48.368 123.043869 3.376 139.039017 2.131 147.044128 27.905001 167.034058 100.0 185.044983 2.446 END IONS BEGIN IONS TITLE=CCMSLIB00010138588 PEPMASS=287.091 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=MCE-DRUG NAME=Sakuranetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1 INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138588 SCANS=8864 79.021141 3.807 147.044037 32.245998 149.711182 2.68 167.033966 45.220001 185.04451 7.858 193.049652 1.653 287.091797 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138589 PEPMASS=287.091 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=MCE-DRUG NAME=Sakuranetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1 INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=DJOJDHGQRNZXQQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138589 SCANS=8865 79.021164 3.807 147.044205 32.245998 167.034134 45.220001 185.044632 7.858 193.049652 1.653 287.091858 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138590 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=7-Epitaxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-LYTKHFMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138590 SCANS=8866 44.013134 2.059 50.015045 2.76 51.02293 15.952 53.038551 2.218 67.054077 2.457 69.033302 1.397 77.038498 13.239 79.05407 7.454 81.069778 1.897 91.054085 16.427 93.069695 5.233 95.049034 30.735001 95.085342 2.964 103.054008 2.454 105.025772 1.145 105.033363 100.0 105.035416 0.833 105.044884 4.642 105.069717 13.569 106.065025 0.531 107.085281 2.681 109.064629 2.455 115.054092 1.935 117.069992 2.14 118.065018 6.684 119.049057 2.685 119.085426 3.672 121.064606 4.117 121.10112 3.543 122.059914 24.216 123.080193 1.898 128.061874 1.921 129.069839 2.051 131.085266 2.66 133.06459 5.25 133.101013 4.22 135.080383 1.889 136.075638 1.239 141.069748 1.947 142.07753 2.144 143.085464 2.96 145.064789 1.806 145.101257 2.06 147.080612 1.823 149.059601 2.077 149.096024 3.778 149.707932 2.002 149.713776 2.274 149.715973 2.953 149.718475 1.972 149.729034 1.675 151.074799 2.301 153.070206 1.243 155.085617 3.16 156.093475 1.999 157.101334 2.553 159.080536 2.606 161.096008 1.941 165.069916 3.685 166.077393 1.473 167.085876 2.774 169.101303 4.002 171.08136 1.377 171.116684 1.474 173.096451 1.154 173.513184 1.266 173.518234 2.849 173.5215 1.793 173.525269 3.852 173.530762 3.053 175.076172 1.265 177.055237 1.202 177.091125 3.315 178.077728 2.036 179.085693 3.865 180.093506 2.357 181.101212 2.515 183.080185 1.383 183.116745 1.868 185.096252 1.651 191.085724 1.522 192.093613 1.752 193.101456 3.973 194.109024 2.495 195.064697 1.141 195.080734 1.539 195.117081 2.157 196.088577 1.481 197.096237 2.098 205.10141 3.057 206.109146 2.841 207.117386 2.086 208.124878 1.298 209.09639 2.447 209.133041 1.677 210.104004 1.169 211.112106 1.759 215.086426 1.17 220.124969 2.113 221.133377 1.861 222.104401 1.904 223.112396 2.217 225.092194 1.163 225.127869 2.221 233.095795 1.675 235.148544 3.81 237.127975 3.712 237.164047 1.525 239.106674 0.978 239.143326 3.924 240.102249 27.555 245.134018 1.212 248.119095 1.374 249.127823 1.479 251.143433 1.812 253.159225 3.599 255.138138 1.49 263.143555 7.132 265.122772 1.63 267.13855 3.297 268.097351 16.222 269.117859 1.253 279.138336 1.979 281.15448 9.82 283.133301 1.375 286.108093 30.724001 291.138794 5.238 297.148804 1.332 299.165039 3.072 309.1492 14.227 327.159943 12.314 345.170135 3.401 369.1716 2.603 387.181335 3.154 509.218384 6.453 END IONS BEGIN IONS TITLE=CCMSLIB00010138591 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=7-Epitaxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-LYTKHFMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138591 SCANS=8867 50.015045 2.76 51.022812 2.807 53.038479 2.218 67.054077 2.457 69.033302 1.397 77.038429 7.69 79.054016 7.454 81.069778 1.897 91.054016 16.427 93.069695 5.233 95.048943 30.735001 95.085342 2.964 103.053978 2.454 105.025772 1.145 105.033287 100.0 105.045601 4.642 105.069679 13.569 107.085281 2.681 109.064629 2.455 115.05407 1.935 117.069992 2.14 118.064987 3.869 119.048973 2.685 119.085426 3.672 121.064606 4.117 121.10112 3.543 122.059853 16.471001 123.080193 1.898 128.061874 1.921 129.069839 2.051 131.085266 2.66 133.06459 5.25 133.101013 4.22 135.080383 1.889 141.069748 1.947 142.07753 2.144 143.085464 2.96 145.064789 1.806 145.101257 2.06 147.080612 1.823 149.059601 2.077 149.096024 3.778 149.707932 2.002 149.718857 1.529 149.729034 1.675 151.074799 2.301 153.070206 1.243 155.085617 3.16 156.093475 1.999 157.101334 2.553 159.080536 2.606 161.096008 1.941 165.069946 3.685 166.077393 1.473 167.085876 2.774 169.101303 4.002 171.08136 1.377 171.116684 1.474 173.096451 1.154 173.513184 1.266 173.518234 2.849 173.530762 3.053 175.076172 1.265 177.055237 1.202 177.091125 3.315 178.077728 2.036 179.085693 3.865 180.093506 2.357 181.101212 2.515 183.080185 1.383 183.116745 1.868 185.096252 1.651 191.085907 1.522 192.093613 1.752 193.101471 3.973 194.109024 2.495 195.064697 1.141 195.080734 1.539 195.117081 2.157 196.088577 1.481 197.096237 2.098 205.101501 3.057 206.109146 2.841 207.117386 2.086 208.124878 1.298 209.09642 2.447 209.133041 1.677 210.104004 1.169 211.112106 1.759 215.086426 1.17 220.124969 2.113 221.133377 1.861 222.104401 1.904 223.112442 2.217 225.092194 1.163 225.127869 2.221 233.095795 1.675 235.148544 3.81 237.127975 3.712 237.164047 1.525 239.143433 3.924 240.102341 27.555 245.134018 1.212 248.119095 1.374 249.127823 1.479 251.143433 1.812 253.159225 3.599 255.138138 1.49 263.143585 7.132 265.122772 1.63 267.138702 3.297 268.097382 16.222 269.117859 1.253 279.138336 1.979 281.154541 9.82 283.133301 1.375 286.108093 30.724001 291.138855 5.238 297.148804 1.332 299.165039 3.072 309.149445 14.227 327.159943 12.314 345.170135 3.401 369.1716 2.603 387.181335 3.154 509.218384 6.453 END IONS BEGIN IONS TITLE=CCMSLIB00010138592 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=7-Epitaxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-LYTKHFMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138592 SCANS=8868 50.015045 2.76 51.022812 2.807 53.038479 2.218 67.054077 2.457 69.033302 1.397 77.038429 7.69 79.054016 7.454 81.069778 1.897 91.054016 16.427 93.069695 5.233 95.048943 30.735001 95.085342 2.964 103.053978 2.454 105.033318 100.0 105.045601 4.642 105.069717 13.569 107.085335 2.681 109.064629 2.455 115.05407 1.935 117.069992 2.14 118.065025 3.869 119.048973 2.685 119.085419 3.672 121.064636 4.117 121.10112 3.543 122.059898 8.616 123.080391 1.379 128.061874 1.921 129.069839 2.051 131.085266 2.66 133.064621 3.545 133.101044 4.22 135.080353 1.889 141.069748 1.947 142.07753 2.144 143.085464 2.96 145.064789 1.806 145.101257 2.06 147.080612 1.823 149.059814 1.26 149.096115 3.336 153.070206 1.243 155.085617 3.16 156.093475 1.999 157.101334 2.553 159.080582 2.495 161.095764 1.381 165.069946 3.685 166.077393 1.473 167.085876 2.774 169.101303 4.002 171.08136 1.377 171.116684 1.474 173.096451 1.154 173.513184 1.266 173.531784 2.43 178.077728 2.036 179.085693 3.865 180.093506 2.357 181.101212 2.515 183.080185 1.383 183.116745 1.868 185.096252 1.651 191.085907 1.522 192.093613 1.752 193.101471 3.973 194.109024 2.495 195.080734 1.539 195.117096 2.157 196.088577 1.481 197.096237 2.098 205.101501 3.057 206.109146 2.841 207.117386 2.086 208.124878 1.298 209.09642 2.447 209.133041 1.677 210.104004 1.169 211.111877 1.702 215.086426 1.17 220.124969 2.113 222.104401 1.904 223.112808 2.217 225.092194 1.163 233.095795 1.675 248.119095 1.374 END IONS BEGIN IONS TITLE=CCMSLIB00010138593 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=7-Epitaxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-LYTKHFMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138593 SCANS=8869 105.025772 3.727 105.033043 67.658997 105.069534 5.512 121.064491 5.228 122.059593 21.642 133.064346 10.406 133.100769 9.977 149.059372 5.014 149.09584 8.103 151.074371 4.64 159.080261 6.161 161.095978 5.159 173.529953 9.936 177.055237 3.912 177.090851 7.661 195.064697 3.714 221.134094 3.941 225.128006 4.603 235.14798 9.112 237.12796 5.926 239.143097 9.055 240.102066 76.274002 249.127762 4.298 253.15918 10.268 255.137878 4.848 263.143433 20.504 267.138672 6.685 268.097198 52.798 269.117737 4.007 279.137787 4.714 281.154266 30.427999 283.133392 4.475 286.10788 100.0 291.13858 17.048 297.148804 4.336 299.16507 9.998 309.149323 46.306999 327.159729 40.078999 345.169678 11.07 369.171173 8.472 387.181335 10.265 509.218262 21.004 END IONS BEGIN IONS TITLE=CCMSLIB00010138594 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=7-Epitaxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-LYTKHFMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138594 SCANS=8870 95.048935 4.773 105.033333 100.0 105.069611 10.356 107.08519 4.456 118.064896 4.898 119.085449 4.404 121.064621 7.732 122.059929 45.883999 123.080048 5.286 133.064728 14.627 133.101212 9.424 135.080414 4.802 149.059647 5.786 149.096054 10.526 149.707932 5.577 149.718857 4.258 149.729034 4.667 151.075073 6.409 159.080688 7.259 161.096222 5.408 173.518234 7.937 175.076172 3.524 177.091324 9.234 195.117065 3.878 211.112335 4.899 221.132919 5.184 223.111908 4.26 225.127792 6.188 235.148956 10.612 237.127991 10.342 237.164047 4.248 239.143677 10.933 240.102585 76.764 245.134018 3.377 249.127869 4.119 251.143433 5.049 253.159271 10.025 255.138397 4.061 263.143738 19.868 265.122772 4.54 267.138733 9.184 268.097839 18.159 269.117981 3.49 279.138763 5.514 281.154816 27.356001 283.133179 3.504 286.108521 44.130001 291.139191 12.682 299.165039 8.521 309.149567 32.32 327.160187 27.952 345.170837 6.131 369.172241 4.788 509.218842 5.107 END IONS BEGIN IONS TITLE=CCMSLIB00010138595 PEPMASS=144.138 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=MCE-DRUG NAME=Valpromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(N)=O INCHI=InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) INCHIAUX=OMOMUFTZPTXCHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138595 SCANS=8871 41.03854 11.377 43.017902 1.247 43.054176 11.712 44.013042 5.073 44.979282 2.576 45.987072 1.823 46.028641 2.445 46.994911 9.076 53.939011 2.532 54.937435 2.348 54.946903 0.925 55.017712 10.431 55.05415 1.98 57.069729 31.156 61.010525 2.543 62.018284 14.752 62.989773 5.809 67.054054 4.794 68.962334 3.741 69.069641 1.658 70.064995 3.266 70.941734 16.646 71.04892 7.576 71.085365 2.708 72.044197 19.355 72.957413 0.76 73.05217 1.162 79.021027 11.975 81.069511 1.946 82.065086 1.776 84.080482 2.203 86.918915 1.722 86.97287 1.919 88.075516 2.458 88.95224 3.347 98.096405 1.444 102.998573 3.238 106.975533 1.938 109.100998 1.742 114.913849 5.928 115.477295 0.789 115.981087 10.581 116.106918 13.049 122.993561 8.093 123.492798 10.181 126.127647 12.603 132.924347 6.988 144.138245 100.0 148.95575 3.856 149.707123 1.619 149.722137 3.628 150.934479 1.71 END IONS BEGIN IONS TITLE=CCMSLIB00010138596 PEPMASS=144.138 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=MCE-DRUG NAME=Valpromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(N)=O INCHI=InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) INCHIAUX=OMOMUFTZPTXCHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138596 SCANS=8872 41.038517 11.377 43.054153 11.712 44.013016 5.073 44.979282 2.576 45.987072 1.823 46.028641 2.445 46.994911 9.076 53.938858 1.947 54.937386 2.348 55.017712 10.431 55.054104 1.98 57.069729 31.156 61.010525 2.543 62.018284 14.752 62.989773 5.809 67.054008 4.794 68.962334 3.741 69.069641 1.658 70.064941 3.266 70.941551 4.626 71.04892 7.576 71.085289 2.708 72.044189 19.355 79.021027 11.975 81.069511 1.946 84.080482 2.203 86.97287 1.919 88.075439 2.458 88.952187 3.347 102.998573 3.238 106.975533 1.938 109.100998 1.742 114.913734 2.263 115.981087 10.581 116.106857 8.619 122.993561 8.093 123.492798 10.181 126.127502 5.856 132.924332 6.988 144.138245 100.0 148.95575 3.856 149.707123 1.619 149.722137 3.628 150.934479 1.71 END IONS BEGIN IONS TITLE=CCMSLIB00010138597 PEPMASS=144.138 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=MCE-DRUG NAME=Valpromide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(N)=O INCHI=InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) INCHIAUX=OMOMUFTZPTXCHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138597 SCANS=8873 41.038521 58.780998 43.054169 53.762001 44.013012 26.211 44.979282 13.31 45.987072 9.419 46.028622 11.005 46.994915 46.889999 53.938858 10.058 54.937386 12.133 55.017712 53.890999 55.05407 9.715 57.069771 38.275002 61.010612 7.785 62.018299 42.605 62.989773 30.014999 67.053986 10.581 68.962334 19.327999 70.064941 10.821 70.941551 23.903 72.044197 100.0 86.97287 9.917 88.952187 17.292 132.924362 12.105 END IONS BEGIN IONS TITLE=CCMSLIB00010138598 PEPMASS=144.138 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=MCE-DRUG NAME=Valpromide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(N)=O INCHI=InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) INCHIAUX=OMOMUFTZPTXCHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138598 SCANS=8874 41.038509 23.129 43.054142 36.904999 44.013027 5.96 46.02866 7.704 46.994896 10.188 55.054138 6.238 57.069736 98.170998 61.010471 8.014 62.018291 46.483002 67.054039 15.107 69.069641 5.224 70.064949 10.291 71.048958 23.872 71.085304 8.532 72.044159 15.672 79.021057 14.52 81.069511 6.133 84.080482 6.942 88.075439 7.744 106.975533 6.105 109.100998 5.488 114.913734 7.13 115.981071 33.34 116.106888 27.159 126.12748 11.235 132.924332 22.018999 144.13826 100.0 148.955811 6.749 END IONS BEGIN IONS TITLE=CCMSLIB00010138599 PEPMASS=144.138 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=MCE-DRUG NAME=Valpromide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(CCC)C(N)=O INCHI=InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) INCHIAUX=OMOMUFTZPTXCHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138599 SCANS=8875 41.038536 2.092 43.054157 1.84 57.069702 21.451 61.010525 1.552 62.018257 11.103 67.053986 2.73 70.064926 1.893 71.048874 6.015 71.085274 1.912 79.021011 11.975 102.998573 3.238 115.98111 5.798 116.106827 7.726 122.993561 8.093 123.492798 10.181 126.12751 5.856 132.924286 3.101 144.138229 100.0 148.955704 3.856 149.707123 1.619 149.722137 3.628 150.934479 1.71 END IONS BEGIN IONS TITLE=CCMSLIB00010138605 PEPMASS=329.186 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=MCE-DRUG NAME=labetalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138605 SCANS=8881 40.513878 0.178 41.038654 1.204 44.049534 0.171 50.015141 0.307 51.022961 2.603 53.038635 0.435 55.017895 0.352 55.05426 0.142 62.015102 0.3 63.022919 2.573 65.038551 25.295 66.046471 0.158 67.041626 0.221 77.038559 2.918 78.033821 0.2 78.046333 0.274 79.054184 6.041 80.049423 0.522 89.038544 1.779 90.04641 0.349 91.050774 0.234 91.054153 100.0 91.056885 1.521 91.060135 0.969 91.064278 1.282 91.067192 0.842 92.049469 0.364 94.065041 0.83 95.049095 3.632 96.044395 0.152 103.054222 0.276 104.049377 0.258 105.033485 0.438 105.044708 0.614 105.057327 0.217 105.069832 0.334 106.041336 0.289 106.065102 10.734 106.07357 0.274 107.049118 4.237 115.054192 0.486 116.049461 3.273 116.062057 0.206 117.033493 0.507 117.057297 0.687 117.069862 0.163 118.065079 0.565 119.049118 3.806 120.044418 1.493 121.064819 0.393 133.052231 1.293 133.101349 0.898 134.060074 16.945 134.062607 0.206 135.044098 2.749 136.075745 0.541 144.044464 2.904 145.028519 0.459 146.060013 0.524 147.044098 7.864 148.112213 0.186 149.715652 0.783 149.717667 0.434 159.080505 0.695 160.112228 0.25 161.059845 0.451 162.047089 0.307 162.055054 80.962997 162.061279 0.501 162.065292 0.212 163.039261 0.279 164.070694 21.363001 165.0466 0.13 165.054764 21.754 172.075912 0.532 172.914352 0.587 173.522736 0.357 173.525696 0.334 179.081741 11.285 180.065781 3.235 190.086426 6.615 190.924713 1.088 207.113129 17.870001 208.097214 0.391 250.928528 1.432 252.102646 0.156 294.149414 6.426 311.175629 41.029999 312.159851 2.509 329.185974 7.746 END IONS BEGIN IONS TITLE=CCMSLIB00010138606 PEPMASS=329.186 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=MCE-DRUG NAME=labetalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138606 SCANS=8882 65.038353 1.191 79.05394 2.273 80.049248 0.43 89.038406 0.344 91.054001 100.0 91.060204 1.187 91.064278 1.57 91.067192 1.031 94.064888 0.812 95.048798 0.712 105.06987 0.399 106.064926 8.573 106.07357 0.336 107.048988 3.641 116.049301 1.828 117.033463 0.374 117.057281 0.398 118.064949 0.692 119.048958 1.648 120.044342 1.683 133.052078 1.105 133.101379 1.099 134.059998 17.246 135.044083 3.15 144.044434 3.135 145.028549 0.421 147.044022 0.987 162.055099 48.238998 163.039261 0.342 164.070755 3.177 165.054901 8.358 172.914352 0.719 179.081757 13.819 180.065842 3.961 190.086411 2.508 190.924713 1.332 207.113129 21.882999 208.097351 0.479 250.928528 1.754 294.149414 7.869 311.175629 50.243 312.159851 3.073 329.185974 9.486 END IONS BEGIN IONS TITLE=CCMSLIB00010138607 PEPMASS=329.186 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=MCE-DRUG NAME=labetalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138607 SCANS=8883 65.038353 1.191 79.05394 2.273 80.049248 0.43 89.038406 0.344 91.05397 100.0 91.060204 1.187 91.064278 1.57 91.067192 1.031 94.064888 0.812 95.048798 0.712 105.06987 0.399 106.064926 8.573 106.07357 0.336 107.048988 3.641 116.049301 1.828 117.033463 0.374 117.057281 0.398 118.064949 0.692 119.048958 1.648 120.044342 1.683 133.052078 1.105 134.059998 17.246 135.044083 3.15 144.044434 3.135 145.028549 0.421 147.044022 0.987 162.055099 48.238998 163.039261 0.342 164.070694 1.216 165.054901 8.358 172.914429 0.551 180.065842 3.961 190.086243 0.613 190.924728 0.386 END IONS BEGIN IONS TITLE=CCMSLIB00010138608 PEPMASS=329.186 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=MCE-DRUG NAME=labetalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138608 SCANS=8884 91.054329 4.429 133.101196 0.741 162.055054 10.147 164.070526 1.534 172.914185 1.297 179.081757 12.755 190.086456 1.542 190.924835 0.885 207.113068 26.597 250.928497 3.491 294.149323 8.85 311.175598 100.0 312.159637 2.014 329.186005 18.879 END IONS BEGIN IONS TITLE=CCMSLIB00010138609 PEPMASS=329.186 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=MCE-DRUG NAME=labetalol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138609 SCANS=8885 91.054283 20.733 133.10144 3.029 162.055145 47.051998 164.070831 8.756 172.914429 1.982 179.081757 38.089001 180.065811 1.913 190.086426 6.912 190.924667 3.672 207.113174 60.317001 208.097351 1.321 250.928589 2.342 294.149475 21.688 311.17569 100.0 312.159912 8.469 329.18576 5.747 END IONS BEGIN IONS TITLE=CCMSLIB00010138610 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138610 SCANS=8886 42.033875 0.372 43.029064 0.759 56.049461 0.846 67.029022 1.114 77.038567 0.514 79.02108 1.443 81.044533 1.264 89.038506 1.067 90.033783 0.308 91.054176 1.42 95.049103 0.509 103.041573 0.489 103.054169 0.669 104.049423 1.532 105.044632 0.301 106.06514 0.312 114.033775 0.564 116.049423 4.312 117.044647 0.478 117.057243 0.978 118.065041 1.816 121.05085 0.936 122.058525 0.874 122.940979 0.948 127.041519 0.401 128.036789 0.565 128.049423 2.73 129.044647 1.646 129.057297 0.654 130.04007 0.427 130.05249 0.883 130.065094 1.917 131.060333 2.091 132.068176 0.543 133.075958 0.397 134.059982 0.923 135.066605 0.982 140.036819 0.32 141.044754 0.569 142.052536 1.265 143.060364 3.452 144.055634 0.744 144.068176 0.72 145.075989 3.234 146.059921 0.666 149.715591 1.806 149.717773 1.184 150.053589 0.614 152.951187 2.211 153.044754 0.973 154.039948 0.378 154.05249 1.093 155.047745 0.686 155.060349 3.287 156.055542 1.811 156.068146 0.945 157.063461 1.227 157.076096 1.913 158.058685 0.707 158.071228 2.381 159.055206 0.728 159.066437 0.61 159.079102 0.831 160.087234 0.656 161.070938 1.05 168.055801 0.593 169.063538 0.601 170.071365 5.215 171.066589 1.244 171.079132 1.193 172.08699 3.062 173.082169 0.32 173.51944 0.607 173.522064 0.48 173.524216 1.562 173.52655 0.494 174.102478 0.283 180.055801 0.627 180.945984 1.293 181.063507 0.373 182.058884 1.088 182.071472 1.893 183.066605 1.254 184.074387 1.682 184.087509 0.955 185.082306 7.512 186.090134 2.222 195.066574 0.941 196.07431 0.286 197.082291 3.11 198.077469 1.699 198.090286 2.846 198.102676 0.424 198.956406 1.262 199.085434 0.866 199.097946 28.514 200.08197 0.7 200.093292 0.532 201.113449 0.722 207.066727 0.795 208.074524 1.836 209.069778 2.526 209.082428 2.899 210.077698 3.064 211.085526 2.028 211.09787 0.356 212.093567 3.746 212.106064 0.316 212.954651 1.42 213.077423 0.969 213.113846 2.22 214.08522 2.286 214.121918 0.727 222.077545 0.582 223.085388 1.541 224.093307 5.335 225.077286 0.736 225.088211 0.649 225.10112 5.65 225.113342 0.362 226.07251 0.39 226.084793 0.386 226.108963 42.369999 227.093063 4.052 227.104279 0.453 227.129517 2.99 236.093109 0.377 237.088318 0.878 238.108688 0.947 239.080673 1.765 239.116959 4.09 240.088791 1.63 242.116898 1.273 251.104431 2.902 252.087875 0.709 252.098099 1.093 252.124908 0.29 253.096161 4.073 253.107071 0.479 253.119781 4.491 253.123688 0.817 253.132095 1.658 254.088058 0.319 254.103806 41.715 254.115509 0.576 254.139938 8.201 255.124466 1.212 265.120667 0.832 267.100006 0.923 279.110626 13.144 281.114929 1.167 281.124603 6.604 282.135895 5.89 293.126434 1.967 295.132263 0.779 308.112976 0.293 309.121277 23.530001 309.145538 1.04 309.157227 1.474 337.1521 100.0 337.246552 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010138611 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138611 SCANS=8887 43.028992 0.759 56.049446 0.846 79.02108 1.443 81.044479 1.264 122.058395 0.874 122.940979 0.948 130.065063 1.067 131.060379 2.091 135.066605 0.982 143.060669 0.81 145.075928 2.601 150.053635 0.614 152.951187 2.211 155.06044 1.482 157.076187 1.913 158.071213 1.101 160.087387 0.656 170.071457 2.697 171.066574 1.244 172.087067 2.012 173.51944 0.607 173.522705 0.834 180.945984 1.293 182.071701 1.893 184.073822 0.974 184.088135 0.955 185.082397 7.288 186.09024 1.864 197.082581 2.441 198.091675 0.879 198.956406 1.262 199.098206 10.166 201.113449 0.722 209.082642 2.899 210.078094 2.719 211.085663 2.028 212.093689 3.746 212.954651 1.42 213.077545 0.969 213.113846 2.22 214.085358 2.286 214.121918 0.727 224.09343 3.749 225.101273 2.702 226.109268 18.924999 227.093491 2.843 227.130051 1.867 237.088196 0.878 238.108582 0.947 239.080856 1.765 239.11702 4.09 240.088852 1.63 242.116898 1.273 251.104568 2.902 252.098099 1.093 253.097397 1.444 253.120544 1.484 253.123688 0.817 254.104385 22.107 254.140106 4.082 255.125229 0.883 265.120667 0.832 267.100586 0.923 279.111053 8.384 281.123779 6.604 282.135925 5.89 293.126434 1.967 295.132263 0.779 309.121796 21.134001 337.1521 100.0 337.246552 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010138612 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138612 SCANS=8888 43.028992 3.432 56.049446 3.827 79.02108 6.529 81.044479 5.717 122.058395 3.955 122.940979 4.288 130.065063 4.826 131.060379 9.459 135.066605 4.443 143.060669 3.662 145.075928 11.765 150.053635 2.778 152.951401 10.002 155.06044 6.706 157.076187 8.653 158.071213 4.981 160.087387 2.966 170.071457 12.2 171.066574 5.629 172.087067 9.102 173.522705 3.771 182.071701 8.561 184.073822 4.406 184.088135 4.321 185.082397 32.965 186.09024 8.432 197.082581 11.044 198.091675 3.976 199.098206 45.984001 201.113449 3.267 209.082642 13.113 210.078094 12.299 211.085663 9.174 212.093689 16.944 213.077545 4.382 213.113846 10.042 214.085358 10.34 214.121918 3.289 224.09343 16.959 225.101273 12.222 226.109268 85.603996 227.093491 12.861 227.130051 8.443 237.088196 3.97 238.108582 4.286 239.080856 7.986 239.11702 18.5 240.088852 7.375 242.116898 5.756 251.104568 13.128 252.098099 4.943 253.097397 6.532 253.120544 6.712 253.123688 3.695 254.104385 100.0 254.140106 18.462999 255.125229 3.996 265.120667 3.765 267.100586 4.176 279.111053 37.923 281.123779 29.874001 282.135925 26.645 293.126434 8.899 295.132263 3.523 309.121796 95.598 337.153076 26.728001 END IONS BEGIN IONS TITLE=CCMSLIB00010138613 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138613 SCANS=8889 152.950592 0.745 173.51944 0.607 180.945984 1.293 198.956406 1.262 212.954651 1.42 337.152039 100.0 337.246552 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010138614 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138614 SCANS=8890 56.049477 2.789 79.02108 6.314 81.044533 5.717 122.058395 3.955 122.941154 4.288 130.065186 3.916 131.060318 9.459 135.066589 4.443 145.075943 11.148 150.053635 2.778 152.95134 8.688 155.060669 5.471 157.076187 8.653 158.070923 3.904 170.07135 12.2 171.066498 3.796 172.086838 8.11 173.522705 3.771 182.071625 7.993 184.07428 4.406 184.088684 3.611 185.082397 32.026001 186.090225 8.432 197.082642 11.044 198.09108 3.976 199.098206 45.984001 209.082581 13.113 210.078049 12.299 211.085617 9.174 212.093781 16.944 213.077515 3.525 213.113861 10.042 214.085419 10.34 214.121719 2.656 224.093552 16.959 225.101288 12.222 226.109222 85.603996 227.093475 11.439 227.129837 7.398 238.108047 3.662 239.080551 7.856 239.116852 17.09 240.08905 6.445 242.117004 5.756 251.104797 9.963 252.098114 4.943 253.096909 6.532 253.120544 6.712 254.104385 100.0 254.140121 18.462999 255.125687 2.993 265.121033 3.471 267.100586 4.176 279.111053 37.923 281.123962 29.874001 282.135834 24.698999 293.126282 8.899 295.132263 3.523 309.121826 95.598 337.152985 26.728001 END IONS BEGIN IONS TITLE=CCMSLIB00010138615 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138615 SCANS=8891 42.033745 1.263 44.049358 34.097 44.052673 0.98 45.132336 0.579 50.015133 1.085 51.022945 36.868 53.038589 2.94 55.01783 1.595 56.049374 1.332 57.013519 0.643 58.064938 5.562 63.0229 0.637 73.008415 0.261 74.015045 0.313 75.022903 4.63 76.030678 0.568 77.038528 34.775002 77.041115 0.336 81.033478 0.348 82.06488 0.921 83.029129 1.557 84.080513 1.803 91.054222 0.563 95.029167 1.053 95.049095 42.423 95.0522 0.429 97.0448 3.163 101.038559 0.744 102.046356 3.612 103.04998 0.224 103.054169 100.0 103.057419 1.362 103.059555 0.46 105.033455 0.39 105.044685 7.113 107.029099 0.721 108.036987 0.438 109.044731 2.988 113.039673 3.231 119.049126 1.272 121.044785 1.367 123.03524 1.842 123.060394 64.094002 123.062569 0.576 123.065628 0.461 123.067856 0.607 125.039673 6.468 126.046364 0.499 128.062027 1.347 129.044678 1.21 129.069641 0.892 131.049194 0.417 133.044785 3.549 134.052567 0.447 137.03981 1.507 139.055359 0.78 149.039886 1.238 149.059845 0.299 149.076035 1.295 149.71402 0.417 149.716507 0.757 151.048141 0.659 151.051666 0.262 151.055359 88.625999 151.062485 0.652 159.060516 0.465 162.047546 1.196 165.071075 1.744 173.51767 0.634 173.519897 0.722 173.522003 0.747 173.525818 0.822 173.528839 0.624 177.071182 5.406 178.066208 1.387 178.102707 0.358 206.097687 0.626 208.113953 0.967 238.125092 0.613 282.151215 0.653 406.183014 29.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138616 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138616 SCANS=8892 42.033745 2.096 44.049358 56.563999 44.052673 1.626 45.132336 0.961 55.017696 0.883 56.049374 2.209 58.064938 9.227 82.06488 1.527 84.080513 2.99 95.049057 1.007 103.054054 22.252001 109.044632 4.956 123.060333 55.730999 123.067856 1.007 125.03965 8.809 129.069351 0.953 133.044739 2.689 137.03981 2.5 139.055359 1.294 149.040009 2.054 149.076035 1.994 151.055374 100.0 165.071075 2.893 173.51767 1.052 173.519897 1.198 173.521973 1.239 173.525848 1.363 173.528839 1.035 177.071365 4.139 178.065964 0.776 206.097687 1.039 208.113953 1.604 238.125092 1.017 282.151215 1.084 406.183014 49.203999 END IONS BEGIN IONS TITLE=CCMSLIB00010138617 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138617 SCANS=8893 42.033756 2.847 44.049362 67.264999 44.052666 1.823 55.017696 1.2 56.049385 3.001 58.064945 6.712 82.064911 2.075 84.080551 3.459 95.049057 1.368 103.054062 30.229 109.044624 6.733 123.060341 75.709 123.067856 1.367 125.039665 11.967 129.069351 1.294 133.044739 3.653 137.039841 3.127 139.055206 1.606 149.039963 2.791 149.076035 2.709 151.05542 100.0 165.070816 2.432 173.519897 1.627 173.521973 1.683 177.071381 3.859 END IONS BEGIN IONS TITLE=CCMSLIB00010138618 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138618 SCANS=8894 44.049324 7.535 45.132336 1.953 151.054977 7.393 173.528839 2.104 406.182953 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138619 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138619 SCANS=8895 42.033718 1.066 44.049355 56.563999 44.052677 1.626 56.049347 1.184 58.064934 9.227 82.064842 1.035 84.080475 2.99 103.054024 3.295 109.044655 1.287 123.060318 20.655001 125.039627 5.162 137.03978 2.5 139.055496 1.294 149.040085 1.06 149.076035 1.641 151.055374 100.0 165.071243 2.893 173.51767 1.052 173.525848 1.363 177.071365 4.139 178.065964 0.776 206.097687 1.039 208.113953 1.604 238.125092 1.017 282.151215 1.084 406.184296 2.195 END IONS BEGIN IONS TITLE=CCMSLIB00010138620 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138620 SCANS=8896 42.033756 2.847 44.049358 67.264999 44.052666 1.823 55.017696 1.2 56.049385 3.001 58.064945 6.712 82.064911 2.075 84.080551 3.459 95.049057 1.368 103.054047 30.229 109.044601 6.733 123.060333 75.709 123.067856 1.367 125.03965 11.967 129.069351 1.294 133.044739 3.653 137.039841 3.127 139.055206 1.606 149.039963 2.791 149.076035 2.709 151.055405 100.0 165.070816 2.432 173.519897 1.627 177.071381 3.859 END IONS BEGIN IONS TITLE=CCMSLIB00010138621 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138621 SCANS=8897 44.049297 7.535 45.132336 1.953 151.054977 7.393 173.528839 2.104 406.1828 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138622 PEPMASS=406.182 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=MCE-DRUG NAME=Levonebivolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1 INCHIAUX=KOHIRBRYDXPAMZ-YHDSQAASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138622 SCANS=8898 42.033718 1.066 44.049355 56.563999 44.052677 1.626 56.049347 1.184 58.064926 9.227 82.064842 1.035 84.080475 2.99 103.054016 3.295 109.044655 1.287 123.060326 20.655001 125.039642 5.162 137.03978 2.5 139.055496 1.294 149.040085 1.06 149.076035 1.641 151.055359 100.0 165.071243 2.893 173.525848 1.363 177.071396 4.139 178.065964 0.776 206.097687 1.039 208.113953 1.604 238.125092 1.017 282.151215 1.084 406.184296 2.195 END IONS BEGIN IONS TITLE=CCMSLIB00010138633 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138633 SCANS=8909 40.026321 0.045 41.026009 0.173 41.038582 0.112 42.033833 0.597 43.017826 0.168 44.979336 0.248 50.007736 0.161 50.010269 0.168 51.022888 0.265 52.018154 0.063 52.030693 0.116 53.002193 0.055 53.025967 0.03 53.038525 0.553 54.010014 0.035 54.033752 0.046 55.01778 0.08 55.054173 0.212 56.049362 0.054 57.987087 0.236 58.065025 0.051 62.989799 0.35 63.022781 0.102 64.026207 0.034 65.03846 1.141 66.041801 0.317 66.046265 0.195 67.0177 1.558 67.041519 1.643 67.054085 0.038 68.01297 0.109 68.025475 0.039 68.049332 0.248 68.97921 0.061 69.033348 0.907 69.974449 0.057 69.98703 0.057 70.028587 0.298 70.994865 0.089 72.08065 1.136 73.084015 0.232 78.033684 1.008 79.041473 0.34 79.054039 0.079 80.012978 0.032 80.049316 0.727 81.057137 0.206 81.98703 0.195 82.028664 0.119 82.064972 0.446 82.982277 0.071 82.994835 0.726 83.04895 0.053 83.990089 0.072 84.002663 0.379 84.99791 0.42 85.010506 0.054 91.04155 0.045 91.054085 16.136 91.056549 0.036 91.059685 0.214 91.064423 0.145 91.067307 0.118 92.049355 2.029 92.057442 6.989 92.06292 0.063 93.020714 0.032 93.057159 1.929 94.028603 0.247 94.064972 1.003 95.012573 0.054 95.036415 0.918 95.049065 0.042 96.002647 0.043 96.044243 1.495 96.997948 0.056 97.028214 0.034 97.981873 0.048 98.005722 0.048 99.013527 0.031 103.053848 0.045 106.028641 0.1 106.064964 1.05 106.073441 0.051 107.036476 0.131 107.07283 8.859 107.079895 0.15 107.089645 0.066 108.044235 0.887 108.997917 0.291 109.052109 0.34 110.005737 5.937 110.008347 0.081 110.023422 0.077 110.059891 3.845 110.063263 0.055 111.01358 0.904 111.031258 0.063 111.043877 0.031 111.985039 0.073 112.0214 0.063 112.039124 0.217 117.044479 0.059 119.036346 0.04 120.044342 0.128 120.080757 0.573 121.052155 0.316 121.084145 0.271 122.005714 0.093 122.049553 0.052 122.059959 3.219 123.013649 0.059 123.03138 0.349 123.06778 0.55 124.021271 0.048 124.039139 0.428 124.075584 0.521 124.992798 0.083 125.046974 0.393 126.000656 0.339 126.054779 0.328 127.008461 0.036 127.026138 0.04 129.995605 0.078 131.072693 0.076 132.077271 0.063 135.031418 0.054 135.055084 0.183 135.067825 0.085 136.039261 1.788 136.992844 0.029 137.04715 0.158 138.000717 1.542 138.018402 0.116 138.029816 0.56 138.034775 0.393 138.042511 0.059 138.048508 0.133 138.054825 100.0 138.057434 0.237 138.060806 0.143 138.06395 2.108 138.074615 0.664 138.079849 0.804 138.08699 0.313 138.094299 0.196 138.100815 0.091 138.108017 0.05 139.008499 5.226 139.011047 0.046 139.014572 0.036 140.016327 0.207 140.034241 0.095 140.070419 0.22 142.04982 0.041 148.039398 0.031 149.047058 0.051 149.715866 0.101 149.717957 0.07 150.000671 0.044 150.05484 0.327 150.091187 0.429 151.008453 0.21 151.094818 0.293 152.016312 0.232 152.034058 0.038 152.070496 5.357 152.081253 0.106 153.0242 0.127 153.041931 0.072 153.048904 0.273 153.054825 0.169 153.078278 41.972 153.101395 0.297 153.107544 0.315 153.115814 0.133 153.124023 0.065 153.995544 1.055 154.032379 0.501 154.042175 0.039 154.049698 9.365 155.003342 0.146 156.011185 1.511 156.065231 0.875 157.019165 0.205 162.127716 1.61 163.131042 1.414 165.011795 1.115 165.027908 0.05 165.995621 0.135 166.076767 0.053 167.003479 5.66 167.011658 0.044 167.081619 0.047 168.011307 0.691 168.065475 2.538 169.019089 0.239 169.990356 0.049 170.027084 0.163 170.081299 2.511 172.042526 0.15 173.521439 0.095 173.524567 0.096 173.526566 0.035 181.102097 0.048 182.027023 2.107 182.104645 0.104 183.034698 0.111 184.006088 0.069 184.060181 0.077 185.01413 0.402 185.052155 1.114 199.993408 0.459 200.002716 0.368 200.020401 0.038 200.0233 0.101 200.026474 0.25 200.028641 0.143 200.037491 86.390999 200.046204 0.2 200.04837 0.189 200.051483 0.067 200.054031 1.347 200.071396 0.503 200.08139 0.61 200.09407 0.247 200.106216 0.162 200.1185 0.083 203.080902 0.064 215.008636 0.384 222.127213 0.082 223.131302 0.192 240.138458 0.697 241.141647 1.806 304.088684 0.078 306.076904 0.072 339.206421 0.075 340.209839 1.543 366.071777 0.199 384.082336 1.994 384.1987 0.375 END IONS BEGIN IONS TITLE=CCMSLIB00010138634 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138634 SCANS=8910 42.033993 0.049 50.007736 0.161 50.010727 0.168 53.002346 0.046 53.03867 0.067 55.054195 0.212 62.989807 0.122 65.038528 0.581 66.041801 0.086 66.046265 0.097 67.041573 0.279 68.013054 0.055 68.049324 0.073 69.033455 0.28 72.08065 1.136 73.084015 0.232 78.033691 0.269 79.04142 0.087 79.054016 0.077 80.049355 0.318 82.028885 0.058 82.06498 0.249 91.054085 16.136 91.059685 0.214 91.064423 0.145 91.067307 0.118 92.049469 2.029 92.057449 6.989 92.06292 0.063 93.057159 1.929 94.028732 0.056 94.064972 1.003 95.036392 0.171 96.044289 0.351 103.053848 0.045 106.028717 0.051 106.064964 1.05 106.073441 0.051 107.036781 0.054 107.07283 8.859 107.079895 0.15 107.089645 0.066 108.04425 0.887 109.052437 0.243 110.005791 0.516 110.059898 3.568 111.013542 0.213 112.021439 0.046 112.039055 0.104 117.044479 0.059 120.044441 0.128 120.080757 0.573 121.052193 0.316 121.084145 0.271 122.049553 0.052 122.059975 3.219 123.03228 0.054 123.067802 0.55 124.039146 0.276 124.0756 0.521 125.047012 0.393 126.000656 0.142 126.054794 0.307 131.072693 0.076 132.077271 0.063 135.055084 0.183 135.067825 0.085 136.039505 1.577 137.047363 0.158 138.000977 0.256 138.029816 0.56 138.034775 0.393 138.042511 0.059 138.054825 100.0 138.06395 2.108 138.074615 0.664 138.079849 0.804 138.08699 0.313 138.094299 0.196 138.100815 0.091 138.108017 0.05 139.008469 2.491 140.016357 0.098 140.034424 0.095 140.070374 0.22 150.054947 0.222 150.091187 0.429 151.008438 0.163 151.094818 0.293 152.016388 0.122 152.070496 5.357 152.081253 0.106 153.024323 0.095 153.041931 0.072 153.048904 0.273 153.054825 0.169 153.078278 41.972 153.101395 0.297 153.107544 0.315 153.115814 0.133 153.124023 0.065 153.995605 0.799 154.033127 0.44 154.049713 9.365 156.011292 0.822 156.065231 0.875 157.019272 0.205 162.127716 1.61 163.131042 1.414 165.011795 1.115 165.027908 0.05 166.076767 0.053 167.003571 4.055 167.081619 0.047 168.011383 0.233 168.065536 2.538 169.019104 0.239 170.027161 0.163 170.081299 2.511 172.042465 0.15 173.520569 0.095 173.525787 0.085 181.102097 0.048 182.027069 2.107 182.104645 0.104 183.034607 0.111 184.060074 0.077 185.014175 0.402 185.052155 1.114 199.993408 0.459 200.002716 0.368 200.037521 86.390999 200.054016 1.347 200.071396 0.503 200.08139 0.61 200.09407 0.247 200.106216 0.162 200.1185 0.083 215.008636 0.384 222.127213 0.082 223.131302 0.192 240.138458 0.697 241.141647 1.806 304.088684 0.078 306.076904 0.072 339.206421 0.075 340.209839 1.543 366.071777 0.199 384.082336 1.994 384.1987 0.375 END IONS BEGIN IONS TITLE=CCMSLIB00010138635 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138635 SCANS=8911 42.033993 0.049 53.002346 0.046 53.03867 0.067 55.054195 0.212 62.989807 0.122 65.038528 0.581 66.041801 0.086 66.046265 0.097 67.041573 0.279 68.013054 0.055 68.049324 0.073 69.033455 0.28 72.080612 0.707 73.083992 0.16 78.033691 0.269 79.04142 0.087 79.054016 0.077 80.049355 0.318 82.028885 0.058 82.06498 0.249 91.054054 16.136 91.059731 0.214 91.064423 0.145 91.067307 0.118 92.049469 2.029 92.057419 6.989 92.06292 0.063 93.057159 1.929 94.028732 0.056 94.064972 1.003 95.036392 0.171 96.044289 0.351 103.053848 0.045 106.028717 0.051 106.064964 1.05 106.073441 0.051 107.036781 0.054 107.072807 8.859 107.079895 0.15 107.089645 0.066 108.04425 0.887 109.052437 0.243 110.005791 0.516 110.059898 3.568 111.013542 0.213 112.021439 0.046 112.039055 0.104 117.044479 0.059 120.044441 0.128 120.08065 0.319 121.052162 0.316 121.084145 0.135 122.049553 0.052 122.059944 3.219 123.03228 0.054 123.067802 0.55 124.039146 0.276 124.0756 0.521 125.047012 0.393 126.000656 0.142 126.054794 0.307 131.072693 0.076 132.077271 0.063 135.055084 0.183 136.039352 1.577 137.047363 0.158 138.000977 0.256 138.029831 0.56 138.034775 0.393 138.054794 100.0 138.063965 2.108 138.074615 0.664 138.07988 0.804 138.086975 0.313 138.094299 0.196 138.100815 0.091 138.108017 0.05 139.008469 2.491 140.016357 0.098 140.034424 0.095 140.070374 0.22 150.054947 0.222 151.008438 0.163 152.016388 0.122 152.070496 5.357 152.081253 0.106 153.024323 0.095 153.041931 0.072 153.07814 0.226 153.995605 0.799 154.033127 0.44 154.049713 9.365 156.011292 0.822 156.065231 0.875 157.019272 0.205 162.128159 0.064 163.131134 0.083 165.011795 1.115 165.027908 0.05 166.076767 0.053 167.003571 4.055 167.081619 0.047 168.011383 0.233 168.065506 1.389 169.019104 0.239 170.027161 0.163 170.081314 0.109 172.042465 0.15 173.52095 0.095 173.525482 0.085 181.102097 0.048 182.027054 2.107 182.104645 0.104 183.034607 0.111 184.060074 0.077 185.014175 0.402 185.052139 0.948 200.037582 7.272 215.00856 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010138636 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138636 SCANS=8912 50.007736 0.187 50.010712 0.195 72.08065 0.957 73.083992 0.224 91.054108 8.608 91.0597 0.11 92.05748 3.649 107.072853 1.992 120.08075 0.663 121.05233 0.095 121.084076 0.282 122.060005 0.35 136.041061 0.11 138.029984 0.121 138.042511 0.068 138.054886 20.238001 138.063858 0.435 138.074554 0.093 138.07988 0.166 150.091141 0.497 151.094757 0.339 152.070465 0.281 153.048981 0.265 153.054871 0.196 153.078247 45.676998 153.101242 0.225 153.107529 0.353 153.11586 0.135 162.127701 1.2 163.130981 1.259 168.065491 2.799 170.081284 2.581 173.526108 0.096 182.027145 0.086 185.052094 1.202 199.993378 0.532 200.002731 0.425 200.037476 100.0 200.054016 1.559 200.07135 0.582 200.081421 0.706 200.094009 0.286 200.106262 0.188 215.008575 0.184 222.127213 0.095 223.131271 0.222 240.138367 0.806 241.141617 2.091 339.206421 0.087 340.209778 1.786 366.071747 0.198 384.082336 2.308 384.199036 0.435 END IONS BEGIN IONS TITLE=CCMSLIB00010138637 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138637 SCANS=8913 50.00774 0.212 50.010746 0.194 72.080666 1.597 73.084045 0.326 91.054131 13.094 91.059586 0.184 92.057495 5.513 107.072884 4.626 120.080841 0.633 121.05217 0.212 121.084198 0.382 122.060066 1.003 135.067825 0.12 136.040649 0.128 138.029694 0.285 138.054916 47.747002 138.074631 0.378 138.079712 0.332 138.087021 0.151 150.091278 0.382 151.09491 0.28 152.070587 0.727 153.048828 0.384 153.054764 0.169 153.078323 59.021 153.101501 0.417 153.107559 0.443 153.115784 0.187 153.124023 0.091 154.049835 0.108 162.127716 2.264 163.131073 1.989 167.00351 0.133 168.065582 3.569 170.081314 3.532 173.520187 0.129 182.027283 0.196 185.052216 1.567 199.993439 0.55 200.002701 0.379 200.037567 100.0 200.071457 0.672 200.08136 0.667 200.094131 0.316 200.106155 0.152 200.1185 0.117 215.008698 0.54 222.127197 0.11 223.131348 0.255 240.13855 0.941 241.141678 2.283 304.088684 0.11 306.076904 0.101 340.209991 0.896 366.071777 0.279 384.082428 0.547 384.19693 0.1 END IONS BEGIN IONS TITLE=CCMSLIB00010138638 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138638 SCANS=8914 42.033993 0.049 53.002346 0.046 53.03867 0.067 55.054195 0.212 62.989807 0.122 65.038528 0.581 66.041801 0.086 66.046265 0.097 67.041573 0.279 68.013054 0.055 68.049324 0.073 69.033455 0.28 72.080627 0.707 73.083992 0.16 78.033691 0.269 79.04142 0.087 79.054016 0.077 80.049355 0.318 82.028885 0.058 82.06498 0.249 91.05407 16.136 91.059731 0.214 91.064423 0.145 91.067307 0.118 92.0495 2.029 92.057426 6.989 92.06292 0.063 93.057175 1.929 94.028732 0.056 94.064987 1.003 95.036392 0.171 96.044289 0.351 103.053848 0.045 106.028717 0.051 106.064972 1.05 106.073441 0.051 107.036781 0.054 107.072823 8.859 107.079895 0.15 107.089645 0.066 108.044273 0.887 109.052437 0.243 110.005791 0.516 110.059914 3.568 111.013542 0.213 112.021439 0.046 112.039055 0.104 117.044479 0.059 120.044441 0.128 120.08065 0.319 121.052162 0.316 121.084145 0.135 122.049553 0.052 122.059959 3.219 123.03228 0.054 123.067802 0.55 124.039146 0.276 124.0756 0.521 125.047012 0.393 126.000656 0.142 126.054794 0.307 131.072693 0.076 132.077271 0.063 135.055084 0.183 136.039352 1.577 137.047363 0.158 138.000977 0.256 138.029831 0.56 138.034775 0.393 138.054794 100.0 138.063965 2.108 138.074615 0.664 138.079865 0.804 138.086975 0.313 138.094299 0.196 138.100815 0.091 138.108017 0.05 139.008469 2.491 140.016357 0.098 140.034424 0.095 140.070374 0.22 150.054947 0.222 151.008438 0.163 152.016388 0.122 152.070496 5.357 152.081253 0.106 153.024323 0.095 153.041931 0.072 153.07814 0.226 153.995636 0.799 154.033127 0.44 154.049713 9.365 156.01123 0.822 156.065277 0.875 157.019272 0.205 162.128159 0.064 163.131134 0.083 165.01178 1.115 165.027908 0.05 166.076767 0.053 167.003555 4.055 167.081619 0.047 168.011383 0.233 168.065491 1.389 169.019104 0.239 170.027161 0.163 170.081314 0.109 172.042465 0.15 173.525482 0.085 181.102097 0.048 182.027039 2.107 182.104645 0.104 183.034607 0.111 184.060074 0.077 185.014175 0.402 185.052124 0.948 200.037567 7.272 215.00856 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010138639 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138639 SCANS=8915 50.007736 0.187 50.010712 0.195 72.08065 0.957 73.083992 0.224 91.0541 8.608 91.0597 0.11 92.057472 3.649 107.072845 1.992 120.08075 0.663 121.05233 0.095 121.084076 0.282 122.060005 0.35 136.041061 0.11 138.029984 0.121 138.054871 20.238001 138.063858 0.435 138.074554 0.093 138.07988 0.166 150.091141 0.497 151.094757 0.339 152.070465 0.281 153.048981 0.265 153.054871 0.196 153.078232 45.676998 153.101242 0.225 153.107529 0.353 153.11586 0.135 162.12767 1.2 163.130997 1.259 168.065491 2.799 170.081268 2.581 182.027145 0.086 185.052109 1.202 199.993256 0.532 200.002731 0.425 200.03746 100.0 200.054016 1.559 200.07135 0.582 200.081421 0.706 200.094009 0.286 200.106262 0.188 215.008575 0.184 222.127213 0.095 223.131271 0.222 240.138367 0.806 241.141556 2.091 339.206421 0.087 340.209808 1.786 366.071747 0.198 384.082245 2.308 384.199036 0.435 END IONS BEGIN IONS TITLE=CCMSLIB00010138640 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138640 SCANS=8916 50.00774 0.212 50.010746 0.194 72.080673 1.597 73.084045 0.326 91.054131 13.094 91.059586 0.184 92.057487 5.513 107.072876 4.626 120.080841 0.633 121.05217 0.212 121.084198 0.382 122.060066 1.003 135.067825 0.12 136.040649 0.128 138.029694 0.285 138.054901 47.747002 138.074631 0.378 138.079712 0.332 138.087021 0.151 150.091278 0.382 151.09491 0.28 152.070587 0.727 153.048828 0.384 153.054764 0.169 153.078308 59.021 153.101501 0.417 153.107559 0.443 153.115784 0.187 153.124023 0.091 154.049835 0.108 162.127731 2.264 163.131073 1.989 167.00351 0.133 168.065582 3.569 170.081299 3.532 182.027283 0.196 185.052216 1.567 199.993439 0.55 200.002701 0.379 200.037552 100.0 200.071457 0.672 200.08136 0.667 200.094131 0.316 200.106155 0.152 200.1185 0.117 215.008698 0.54 222.127197 0.11 223.131348 0.255 240.138504 0.941 241.141632 2.283 304.088684 0.11 306.076904 0.101 340.209991 0.896 366.071777 0.279 384.082428 0.547 384.19693 0.1 END IONS BEGIN IONS TITLE=CCMSLIB00010138641 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138641 SCANS=8917 42.033871 39.145 44.979378 0.488 50.01511 0.389 51.022949 5.776 52.0182 1.539 52.030746 0.607 53.038589 0.795 54.033836 10.122 55.041603 0.223 55.054241 0.378 56.049492 7.494 57.013439 0.364 58.995026 0.477 63.022903 1.425 63.997719 0.261 65.038551 2.154 70.994934 2.376 72.002762 1.487 73.01059 0.385 75.004089 0.302 75.022888 0.757 76.018173 0.391 76.030739 0.329 77.013374 0.393 77.038521 2.573 78.033752 2.785 78.046333 0.557 79.021164 0.381 79.04158 2.539 79.05407 1.034 80.049355 3.614 81.044624 39.355 82.052551 0.251 83.060303 0.569 85.010597 0.794 86.018394 0.933 87.022804 0.472 87.536652 1.907 88.030708 0.33 89.038521 1.935 90.033813 0.373 91.041603 0.461 91.054184 0.899 92.049438 0.478 95.049072 6.604 95.060272 0.441 96.044312 7.465 98.005844 0.618 99.026207 1.186 101.042206 0.316 102.033775 0.487 103.041595 0.872 103.054138 0.413 103.539223 0.581 104.049377 9.621 105.04464 3.967 106.064842 0.816 107.029114 0.353 109.03521 0.324 109.041664 0.286 110.043144 1.002 110.060059 0.347 112.0215 8.432 113.02932 23.173 113.03183 0.292 114.033798 0.584 114.037186 0.741 114.050026 0.624 115.041656 0.489 116.049393 1.038 116.547005 2.167 117.044754 0.411 117.050896 0.368 117.057251 0.678 117.554779 0.519 118.05246 0.489 118.065086 0.637 119.04911 0.275 119.060364 0.317 120.044373 0.55 121.039619 0.299 122.015129 0.411 122.043198 0.45 122.071083 77.258003 122.073303 1.176 122.076363 0.598 122.081757 0.597 122.540825 0.397 122.546967 0.435 123.010414 0.271 123.044632 2.162 123.548531 8.34 124.075401 0.598 125.019661 0.979 126.027504 1.886 126.037125 7.471 126.04985 0.776 128.049469 0.899 129.044662 2.014 129.548553 0.397 130.039948 0.541 130.05249 8.639 130.065094 1.0 130.556412 4.74 131.029129 0.259 131.060287 100.0 131.063416 0.305 131.066193 0.735 132.024323 0.371 132.050064 0.293 132.0681 5.697 133.025864 0.282 134.060013 0.771 137.038483 0.551 138.033829 0.245 139.022812 0.636 139.035324 0.359 139.057831 1.868 140.030624 1.41 140.049469 0.498 140.065598 1.184 142.052582 0.487 143.03653 0.338 143.060425 0.64 144.047653 47.969002 144.055267 0.534 144.06813 0.864 145.025955 0.715 145.057434 3.216 145.075989 3.595 146.060059 0.324 146.083832 3.47 147.04805 0.266 147.055222 0.264 147.067551 0.288 148.055679 0.543 148.075653 0.539 149.070953 0.681 149.702225 1.019 149.710922 0.265 149.713364 0.48 149.716049 1.04 149.718735 0.698 149.720886 0.238 149.730942 0.836 150.046417 0.338 151.03537 0.906 152.03064 0.463 153.038437 2.681 155.060349 0.828 156.055527 2.281 159.029083 0.36 159.055161 1.83 160.036926 2.1 161.020737 0.299 162.033661 0.285 163.041626 0.431 164.049469 0.692 166.046371 0.691 167.054184 0.722 168.05574 0.259 168.061996 0.266 172.036896 0.754 172.087036 0.311 173.044678 0.383 173.051041 0.446 173.523926 0.626 173.526505 0.397 173.528748 0.638 173.531677 0.533 174.052872 0.252 174.058853 0.363 175.066818 0.599 178.047287 0.787 180.049377 0.537 183.065292 0.631 186.039948 0.299 186.052689 0.696 187.047913 3.519 188.031815 0.449 188.049515 0.67 189.0448 1.287 189.057434 0.275 190.052689 0.414 190.065201 0.591 191.060471 0.864 192.068268 0.791 193.057297 3.59 193.076294 0.283 194.059845 0.305 194.065079 10.482 195.055344 0.325 195.072891 3.712 198.05249 0.748 199.047882 0.913 200.055695 2.814 202.052597 0.266 202.077637 0.369 203.060608 0.363 204.05574 0.557 205.058228 0.435 205.076141 0.253 207.055435 0.31 207.060547 0.273 213.063614 2.303 214.052643 0.271 214.071411 12.291 215.060547 0.683 216.055801 0.579 216.068359 0.947 217.063629 1.875 217.076218 0.576 218.071442 0.957 218.084137 0.401 219.079361 0.663 219.091782 0.32 220.068375 0.705 220.087082 1.555 222.066299 0.329 222.083939 1.889 225.063522 1.115 230.071579 0.825 231.079239 0.319 232.08728 0.348 234.066513 0.329 234.102997 1.142 240.074448 2.137 241.082275 30.677999 242.071457 0.578 242.075516 0.282 242.090073 45.994999 242.104614 0.347 243.066589 1.106 243.074142 3.856 243.07933 2.151 244.074509 7.424 244.086945 4.357 245.082291 5.807 245.09491 1.793 246.090469 3.681 246.102676 1.939 247.097946 9.253 257.086395 0.82 259.098114 4.109 260.105743 2.246 261.113739 7.348 262.122192 1.282 263.129608 1.089 265.59903 88.406998 265.664825 0.559 268.06955 1.788 END IONS BEGIN IONS TITLE=CCMSLIB00010138642 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138642 SCANS=8918 42.033707 3.148 54.033833 0.616 56.04929 2.21 78.03363 0.851 79.041519 0.644 79.05394 0.905 80.04911 1.609 81.044403 9.126 83.060219 0.644 91.054092 0.579 95.048866 1.004 96.044113 0.984 104.049202 4.307 105.044479 1.763 106.064842 0.924 113.029228 0.692 116.048965 0.569 117.554764 0.587 122.070847 49.311001 122.081757 0.676 123.548492 2.864 124.075401 0.677 126.037209 0.652 129.044617 0.966 130.052353 2.435 130.556396 1.634 131.06012 20.362 132.067917 2.726 134.060013 0.872 139.057938 0.799 144.047363 12.853 145.057434 3.637 145.075729 0.878 146.083969 0.725 149.070953 0.77 149.702225 1.152 149.717346 0.601 149.719467 0.74 149.730942 0.945 156.055481 2.58 159.055161 2.07 173.528748 0.722 173.531677 0.603 183.065292 0.713 187.048889 0.801 193.057526 0.935 194.065216 4.331 195.07283 1.176 198.052261 0.846 200.055847 1.392 213.063797 1.356 214.071533 5.65 225.063385 1.028 234.103134 1.291 240.074341 0.612 241.082504 6.713 242.090225 11.13 243.074493 1.674 244.0858 0.786 246.092133 1.336 247.09819 2.309 257.086395 0.928 259.098114 4.647 260.105743 2.54 261.113739 8.312 262.122192 1.45 263.129608 1.232 265.59903 100.0 265.664825 0.632 268.06955 2.023 END IONS BEGIN IONS TITLE=CCMSLIB00010138643 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138643 SCANS=8919 42.033745 15.459 54.033833 3.024 56.049358 10.852 78.03363 4.18 79.041519 3.162 79.05394 4.446 80.049217 7.901 81.044518 28.084 83.060219 3.161 91.054092 2.844 95.048866 4.933 96.044113 4.833 104.049263 21.153999 105.044479 8.657 106.064842 4.535 113.029228 3.397 116.048965 2.797 117.554764 2.881 122.071114 37.046001 123.548492 14.065 124.075401 3.324 129.044617 4.744 130.052368 11.959 130.556427 8.025 131.060226 100.0 132.068024 13.319 134.060196 4.282 139.057938 3.922 144.047226 15.528 145.075729 4.312 146.083801 3.559 149.070953 3.781 149.719467 3.632 156.055557 12.671 159.055298 7.432 183.065292 3.503 187.048889 3.935 193.057526 4.594 194.065323 21.271 195.072632 3.222 200.056 6.834 213.063644 6.658 214.071625 27.75 234.103043 6.342 240.074341 3.008 241.082794 13.598 242.091202 7.852 243.076065 2.89 244.087021 3.497 246.092377 6.561 247.098373 11.34 259.098511 15.161 260.105652 5.452 261.113953 19.907 268.068909 3.048 END IONS BEGIN IONS TITLE=CCMSLIB00010138644 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138644 SCANS=8920 122.070755 49.311001 122.081757 0.676 144.047363 12.853 149.702225 1.152 149.717346 0.601 149.730942 0.945 173.528748 0.722 242.089844 3.903 265.598999 100.0 265.664825 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010138645 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138645 SCANS=8921 42.033661 6.785 56.049213 4.545 80.049004 3.839 81.044327 21.774 104.048958 2.595 122.0709 100.0 126.037209 1.556 130.052277 1.778 130.556351 1.64 131.060013 45.446999 132.06781 6.504 134.059753 1.504 144.047394 25.837 145.057434 8.679 146.084152 1.468 156.055344 3.491 159.055069 4.938 173.531677 1.438 194.064896 3.261 195.072952 2.805 198.052261 2.018 200.055527 1.512 213.064056 1.884 214.071381 9.035 225.063385 2.453 234.103241 2.432 241.082382 16.018 242.090225 26.558001 243.073944 3.993 244.084702 1.876 246.091827 2.429 247.097992 5.409 257.086395 2.214 259.09787 11.089 260.105774 6.061 261.113617 19.832001 262.122192 3.461 263.129608 2.939 265.599518 7.591 268.069763 4.827 END IONS BEGIN IONS TITLE=CCMSLIB00010138646 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138646 SCANS=8922 41.038654 0.35 42.03389 0.436 43.041744 0.527 43.054295 0.22 44.049549 0.21 44.507858 0.1 44.511005 0.054 44.979408 5.239 46.028748 0.207 49.292133 0.106 50.015141 0.063 51.022953 0.392 53.038597 0.56 54.046413 0.095 55.017891 0.058 55.054256 1.567 56.049458 1.226 57.057266 0.057 58.028778 0.051 58.034317 0.037 58.056904 0.039 58.059162 0.056 58.061504 0.931 58.065056 100.0 58.068016 3.161 58.07058 1.431 58.073799 0.376 58.077511 0.106 58.09642 0.039 59.990253 0.198 61.774429 0.076 62.015095 0.124 63.022907 0.96 64.030731 1.112 65.038567 0.211 66.046379 0.103 67.041664 0.036 67.054207 1.802 68.049408 0.408 68.773224 0.076 69.033455 0.663 69.069878 0.328 69.974556 0.088 70.059532 0.972 70.062111 0.203 70.065002 81.427002 70.06884 3.8 70.071991 1.206 70.074493 0.038 70.076843 0.34 70.079193 0.148 71.036552 0.031 71.990234 0.791 72.080818 0.051 75.022888 0.098 77.038551 0.947 78.046364 0.154 79.054192 7.568 79.056282 0.112 80.062012 0.064 81.03344 0.32 82.065155 0.062 86.060051 0.063 89.038544 15.344 89.041054 0.221 89.043556 0.04 90.046379 11.902 90.049042 0.139 91.054207 3.852 91.057556 0.051 93.06987 0.288 95.049095 0.947 95.081924 0.034 95.085495 5.347 95.08857 0.07 95.091751 0.054 96.044456 0.03 98.060043 0.276 99.026337 0.044 99.067917 0.184 102.04641 0.042 104.049454 0.19 105.033493 0.535 105.044685 0.184 106.041367 0.045 106.060814 0.059 106.065109 13.327 106.068024 0.196 106.071724 0.036 107.049141 1.076 112.107574 0.08 112.109917 0.039 112.112015 25.040001 112.114471 0.431 112.116707 0.264 112.120087 0.282 112.125198 0.226 112.130295 0.158 115.054222 0.048 116.049477 0.772 117.048759 0.048 117.052254 0.148 117.057289 26.454 117.059586 0.396 117.062065 0.295 117.067795 0.036 118.065109 0.075 119.0606 0.038 121.010635 1.792 122.018456 0.29 123.026299 4.65 126.127655 0.051 128.061935 0.052 129.069901 0.039 130.06517 0.053 133.010696 0.415 134.018494 0.219 134.060074 4.573 134.063095 0.037 135.026306 0.702 140.003845 0.071 140.106949 3.24 141.011627 0.031 141.069901 0.042 142.065277 0.03 143.073151 0.036 148.021576 0.057 149.029465 0.338 149.715546 0.204 149.71785 0.152 150.037231 0.707 151.021271 0.433 154.065201 0.03 156.080811 0.069 157.076065 0.086 158.096451 0.076 162.037445 0.252 167.073105 0.078 168.080933 0.202 168.101974 0.247 169.043137 0.105 169.088837 0.205 170.096512 0.062 173.517181 0.098 173.523392 0.156 173.525986 0.138 173.527557 0.035 173.53479 0.077 177.048325 0.094 178.01561 0.06 178.0177 0.043 178.020508 0.132 178.024841 0.342 178.032303 44.715 178.043564 20.124001 178.051346 0.171 178.052704 0.103 178.055283 0.095 178.069565 0.097 178.080185 0.096 184.034607 0.035 185.071152 0.093 185.10759 0.222 186.037506 0.042 186.091476 0.061 186.115448 0.061 190.056076 0.035 194.154907 0.061 197.121643 0.191 197.164948 31.188999 197.175735 0.066 197.182739 0.443 197.207672 0.292 202.068741 0.381 206.038605 1.725 209.164566 0.232 213.102112 0.107 214.110306 0.205 217.079849 0.037 218.051086 0.231 218.063705 0.356 219.095306 0.804 225.108398 0.175 225.118515 0.125 225.160126 24.839001 225.179153 0.179 225.201782 0.159 225.212433 0.171 230.063797 2.031 237.160248 0.296 247.030594 0.262 247.042526 0.192 247.075195 0.05 247.090363 36.532001 247.105194 0.041 247.138336 0.204 247.150345 0.261 247.167419 0.1 265.156586 0.093 275.026428 0.231 275.04129 0.136 275.068787 0.063 275.073639 0.104 275.078766 0.251 275.082214 0.154 275.096649 38.933998 275.110168 0.176 275.114105 0.292 275.11911 0.079 275.153168 0.108 275.167206 0.211 275.187134 0.078 322.21344 1.165 386.190887 0.845 414.196381 0.157 499.248291 0.398 END IONS BEGIN IONS TITLE=CCMSLIB00010138647 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138647 SCANS=8923 42.033821 0.303 46.028645 0.095 49.292133 0.144 53.038494 0.177 55.054295 0.13 56.049332 1.266 58.061218 1.264 58.064907 100.0 58.068172 4.291 58.070576 1.943 58.073807 0.51 58.077511 0.143 61.774429 0.103 67.054161 0.416 68.049271 0.551 69.033554 0.09 70.059601 1.32 70.064827 93.943001 70.069229 5.16 70.071976 1.638 70.073921 1.027 70.07666 0.462 70.079193 0.201 79.054192 0.099 81.033394 0.27 86.060051 0.086 91.054008 0.213 95.085411 6.345 95.091751 0.073 98.060043 0.374 99.068047 0.086 105.033455 0.205 106.065002 0.988 107.049217 0.138 112.111855 23.673 112.120178 0.382 112.125198 0.307 112.130295 0.214 116.049393 0.101 117.057312 3.836 121.010742 0.218 123.026306 0.808 134.060089 1.736 135.026245 0.304 140.106857 2.574 149.715134 0.181 150.037231 0.739 151.021393 0.128 162.038223 0.085 168.101944 0.335 169.089279 0.082 173.517181 0.133 173.521729 0.179 173.523376 0.193 173.53479 0.104 178.032257 14.182 178.045471 4.846 178.069565 0.132 178.080185 0.13 185.107895 0.122 194.154907 0.082 197.121643 0.259 197.164917 42.345001 197.182739 0.601 197.207672 0.397 202.068924 0.342 206.038879 0.533 209.164566 0.315 213.101593 0.119 214.110428 0.214 218.063782 0.294 219.095383 0.334 225.108398 0.238 225.118515 0.169 225.160141 33.723999 225.179153 0.243 225.201782 0.215 225.212433 0.232 230.064087 1.744 237.160248 0.402 247.030594 0.355 247.042526 0.261 247.090424 49.599998 247.138336 0.277 247.150345 0.355 247.167419 0.136 265.156586 0.126 275.026428 0.313 275.04129 0.185 275.096954 41.868 275.153168 0.147 275.167206 0.287 275.187134 0.105 322.21344 1.581 386.190887 1.147 414.196381 0.213 499.248291 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010138648 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138648 SCANS=8924 70.064857 49.630001 173.517563 21.606001 197.165161 37.424999 225.159958 45.167999 247.090469 100.0 275.096985 78.946999 END IONS BEGIN IONS TITLE=CCMSLIB00010138649 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138649 SCANS=8925 42.033821 0.303 46.028645 0.095 53.038494 0.177 55.054295 0.13 56.049397 1.266 58.061283 0.641 58.064995 100.0 58.070183 1.943 58.073818 0.51 58.077511 0.143 67.054161 0.416 68.049271 0.551 69.033554 0.09 70.064957 93.943001 70.069183 1.56 70.071915 1.638 70.07663 0.462 79.054192 0.099 81.033394 0.27 86.060051 0.086 91.054008 0.213 95.085426 6.345 95.091751 0.073 98.060043 0.374 99.068047 0.086 105.033455 0.205 106.065002 0.988 107.049217 0.138 112.11203 23.673 112.119621 0.355 112.130318 0.214 116.049393 0.101 117.057327 3.836 121.010742 0.218 123.026306 0.808 134.060089 1.736 135.026245 0.304 140.10704 2.574 150.037369 0.739 151.021393 0.128 162.038223 0.085 169.089279 0.082 173.516769 0.128 173.524246 0.193 173.53479 0.104 178.032471 14.182 178.045471 4.846 178.080185 0.13 185.107895 0.122 194.154907 0.082 197.165314 2.063 202.069244 0.342 206.039017 0.533 214.110428 0.214 218.063782 0.294 219.095795 0.102 230.06427 1.744 247.091095 0.231 275.097443 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010138650 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138650 SCANS=8926 49.292133 0.169 56.04903 0.309 58.061184 1.48 58.064613 61.923 58.068172 5.025 58.069798 2.231 58.071789 0.765 58.073769 0.224 70.059601 1.546 70.064499 100.0 70.069267 6.042 70.07122 3.313 70.073921 1.202 70.07663 0.365 70.079048 0.236 95.085022 0.32 112.111427 14.952 112.120697 0.448 112.125198 0.36 112.130257 0.145 117.056915 0.155 140.106506 2.074 150.036911 0.457 168.101822 0.392 173.522415 0.204 178.031891 16.118999 178.069565 0.154 197.164703 49.585999 197.182739 0.704 197.207489 0.465 202.068497 0.309 206.038635 0.345 209.164566 0.368 213.101593 0.14 219.095444 0.391 225.159912 16.128 225.179153 0.284 225.212524 0.162 230.063766 1.302 237.160049 0.471 247.090302 19.329 275.02713 0.184 275.041107 0.19 275.096954 35.187 275.153168 0.172 275.16806 0.265 386.192169 0.499 END IONS BEGIN IONS TITLE=CCMSLIB00010138651 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138651 SCANS=8927 58.065163 43.076 58.068153 0.787 58.070465 0.527 61.774429 0.17 70.065102 100.0 70.069061 1.084 70.072128 1.164 70.076759 0.334 70.079414 0.22 112.112175 5.805 140.107193 0.887 149.715134 0.297 150.037308 0.308 168.102173 0.312 173.521729 0.294 178.032532 10.592 197.121643 0.426 197.165131 62.401001 197.207977 0.368 219.094879 0.215 225.108398 0.391 225.118515 0.278 225.160233 55.408001 225.201782 0.354 225.212387 0.382 230.064285 0.407 237.160599 0.38 247.030594 0.584 247.042526 0.429 247.090469 81.492996 247.138336 0.456 247.150345 0.583 247.167419 0.224 265.156586 0.206 275.026062 0.515 275.041443 0.304 275.096924 68.789001 275.166534 0.471 275.187134 0.173 322.21344 2.598 386.19043 1.884 414.196381 0.35 499.248291 0.888 END IONS BEGIN IONS TITLE=CCMSLIB00010138652 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138652 SCANS=8928 42.033821 0.303 46.028645 0.095 53.038494 0.177 55.054295 0.13 56.049397 1.266 58.061283 0.641 58.064995 100.0 58.068462 1.694 58.070183 1.943 58.071732 0.992 58.073818 0.51 58.075859 0.136 58.077511 0.143 67.054161 0.416 68.049271 0.551 69.033554 0.09 70.064957 93.943001 70.069183 1.56 70.071915 1.638 70.073822 0.908 70.07663 0.462 79.054192 0.099 81.033394 0.27 86.060051 0.086 91.054008 0.213 95.085426 6.345 95.091751 0.073 98.060043 0.374 99.068047 0.086 105.033455 0.205 106.065002 0.988 107.049217 0.138 112.11203 23.673 112.119621 0.355 112.130318 0.214 116.049393 0.101 117.057327 3.836 121.010742 0.218 123.026306 0.808 134.060089 1.736 135.026245 0.304 140.10704 2.574 150.037369 0.739 151.021393 0.128 162.038223 0.085 169.089279 0.082 173.516769 0.128 173.53479 0.104 178.032471 14.182 178.045471 4.846 178.080185 0.13 185.107895 0.122 194.154907 0.082 197.165314 2.063 202.069244 0.342 206.039017 0.533 214.110428 0.214 218.063782 0.294 219.095795 0.102 230.06427 1.744 247.091095 0.231 275.097443 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010138653 PEPMASS=499.249 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=MCE-DRUG NAME=GDC-0152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 INCHIAUX=WZRFLSDVFPIXOV-LRQRDZAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138653 SCANS=8929 58.06517 43.076 58.068153 0.787 58.070465 0.527 58.071873 0.358 61.774429 0.17 70.065109 100.0 70.069061 1.084 70.072128 1.164 70.074005 0.829 70.076759 0.334 70.079414 0.22 112.112175 5.805 140.107193 0.887 149.715134 0.297 150.037308 0.308 168.102173 0.312 173.521729 0.294 178.032547 10.592 197.121643 0.426 197.165146 62.401001 197.207977 0.368 219.094879 0.215 225.108398 0.391 225.118515 0.278 225.160233 55.408001 225.201782 0.354 225.212387 0.382 230.064285 0.407 237.160599 0.38 247.030594 0.584 247.042526 0.429 247.090469 81.492996 247.138336 0.456 247.150345 0.583 247.167419 0.224 265.156586 0.206 275.026062 0.515 275.041443 0.304 275.096924 68.789001 275.166534 0.471 275.187134 0.173 322.21344 2.598 386.19043 1.884 414.196381 0.35 499.248291 0.888 END IONS BEGIN IONS TITLE=CCMSLIB00010138654 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138654 SCANS=8930 51.022999 0.249 53.038601 0.216 64.77459 0.227 65.038551 0.316 77.038567 0.303 78.033798 0.459 79.054199 1.063 80.049461 0.348 89.038513 0.831 91.054176 1.055 92.049484 0.453 95.049133 1.288 96.044365 0.524 103.054283 0.193 104.0494 5.278 105.044678 0.814 106.065041 0.793 107.048996 0.263 107.072876 0.583 110.059975 0.246 114.033951 0.195 115.041588 0.302 116.049423 1.786 117.057274 0.58 118.052521 0.229 120.044563 0.221 128.049515 0.263 129.044662 1.009 130.039932 0.282 130.052551 0.511 130.065094 1.045 131.060318 2.795 132.068176 0.676 133.076126 0.213 134.059998 0.404 142.052521 1.957 143.060318 0.316 144.068115 0.428 146.071182 0.212 147.055283 0.424 149.070892 0.256 149.710693 0.421 149.712982 0.757 149.715607 1.129 149.718826 0.889 149.720657 0.368 151.062485 0.203 155.060333 1.004 156.055542 4.423 156.068192 0.667 157.05217 0.201 157.063492 0.379 157.075943 0.852 158.071259 1.985 163.041672 0.531 164.049438 0.572 165.0448 0.217 165.057281 0.416 166.052582 0.219 169.063507 0.377 170.071381 0.276 171.079102 1.926 173.517792 0.7 173.522141 0.879 173.524628 0.937 173.527267 0.305 174.066238 1.655 176.081818 0.249 177.04483 0.362 179.060135 0.252 180.080765 0.198 181.05217 0.447 181.063431 0.197 182.07135 0.897 183.079132 0.703 185.070908 0.502 189.044693 1.448 190.052536 1.093 191.060333 1.195 192.068161 1.029 193.063461 0.405 193.076218 0.318 194.059921 0.285 194.071259 0.477 195.055359 1.009 195.079285 0.474 203.060379 0.544 204.05574 0.919 205.076019 0.364 206.071609 0.224 206.084061 0.366 207.055511 0.574 207.079819 0.197 207.091766 0.495 208.063156 0.535 208.087021 0.748 215.060455 0.227 216.05574 1.238 216.068314 0.212 217.063614 3.004 217.076309 0.256 218.071442 0.898 218.083939 0.338 219.079254 1.511 219.091797 0.276 220.087051 1.266 221.082336 0.219 221.094894 0.538 222.066345 0.976 225.063705 0.567 228.055908 0.268 229.063675 0.303 230.071487 1.687 231.0793 0.815 232.087067 1.517 233.082397 0.254 233.09491 1.197 234.06636 0.804 234.090454 0.388 234.102707 3.842 235.098175 0.375 241.063995 0.288 242.05899 0.347 242.071457 0.316 243.066681 2.066 243.074097 0.707 243.079239 0.842 244.074493 25.954 244.081848 0.225 244.086746 1.353 245.082275 6.061 245.094788 1.18 246.090088 12.469 247.09787 0.876 255.066635 0.86 256.074402 1.05 257.082214 5.986 258.090088 8.958 259.081573 0.66 259.085297 0.397 259.091522 0.754 259.097809 100.0 259.110748 0.391 259.1138 0.624 259.129944 0.468 260.105682 36.915001 260.121826 0.225 261.097168 0.436 261.113434 58.911999 261.121826 0.235 261.126495 0.307 261.129883 0.346 263.129211 1.308 272.082031 0.478 289.078766 0.614 289.089722 0.339 289.108856 46.817001 307.119171 51.740002 530.0979 0.431 530.190308 11.156 END IONS BEGIN IONS TITLE=CCMSLIB00010138655 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138655 SCANS=8931 132.068207 1.208 173.517792 1.751 173.522461 2.198 173.525101 2.239 185.070908 0.941 225.063705 1.42 234.102737 4.2 243.074097 1.769 244.085785 1.309 246.089905 6.318 259.097717 51.662998 259.129944 1.171 260.105743 53.271 261.113525 78.274002 263.129272 3.272 289.078766 1.535 289.109161 100.0 307.119598 62.612999 530.0979 1.079 530.190308 27.913 END IONS BEGIN IONS TITLE=CCMSLIB00010138656 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138656 SCANS=8932 132.068207 1.544 173.525101 2.86 185.070908 1.202 225.063705 1.814 234.102737 5.366 243.074097 2.26 244.085785 1.672 246.089905 8.072 259.097656 66.002998 259.129944 1.496 260.105499 68.056999 261.113373 100.0 263.128784 4.18 289.108582 23.566999 307.11911 18.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010138657 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138657 SCANS=8933 173.517792 6.272 289.108551 22.431999 307.119049 38.478001 530.0979 3.867 530.190308 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138658 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138658 SCANS=8934 173.522461 2.198 259.098206 7.07 260.106171 30.687 261.113861 36.273998 263.130737 1.1 289.078766 1.535 289.109314 100.0 307.119812 62.612999 530.190796 1.366 END IONS BEGIN IONS TITLE=CCMSLIB00010138659 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138659 SCANS=8935 40.763634 0.038 41.267532 0.131 41.77177 0.229 50.015175 0.382 51.022987 0.321 52.030872 0.044 53.038635 0.09 62.015091 0.056 63.022919 0.806 65.038574 1.066 74.015099 1.048 75.022926 0.499 76.030746 0.827 77.038559 0.282 78.046379 1.068 85.00737 0.052 86.015076 0.302 87.022896 1.186 88.030724 0.103 89.038536 0.914 91.054192 0.432 95.049126 0.928 98.015106 1.555 99.022926 0.675 100.030739 0.44 102.046371 2.067 105.044701 0.121 106.065071 0.059 110.015083 0.437 111.022896 0.946 112.030617 0.064 113.038528 0.672 115.054207 4.242 119.049118 0.076 119.999458 0.089 121.007294 0.143 122.015076 0.952 123.022903 0.509 124.030724 0.286 125.038551 0.458 126.046371 3.806 126.048538 0.039 127.054329 0.109 128.062103 6.122 128.064377 0.07 134.015091 0.074 135.022888 0.18 136.030777 0.066 137.038559 0.659 138.046402 0.151 139.05101 0.041 139.054214 3.18 140.062042 0.084 141.069931 3.949 141.072418 0.051 143.049118 0.109 145.06485 0.239 149.038589 0.308 149.697357 0.035 149.704941 0.056 149.709442 0.248 149.712311 0.091 149.715378 0.221 149.718079 0.113 149.721664 0.113 149.72403 0.165 149.726288 0.087 149.729553 0.04 150.046402 7.807 150.049149 0.076 150.053528 0.062 151.054276 1.121 152.050446 0.048 152.052063 0.096 152.054688 0.253 152.062042 41.610001 152.064911 0.672 152.069031 0.329 152.071457 0.123 152.075623 0.054 153.06546 0.075 155.060455 0.094 161.038589 2.175 162.046402 2.782 163.046234 0.094 163.054214 12.693 163.058319 0.04 163.062286 0.098 164.062073 9.605 164.070084 0.049 165.057068 0.078 165.059372 0.158 165.061722 0.429 165.069946 56.231998 165.07814 0.412 165.080521 0.144 165.082672 0.056 165.085358 0.05 166.069595 0.078 166.073395 0.117 166.077881 12.18 166.086029 0.078 167.042892 0.097 167.052322 0.332 167.059265 0.205 167.06723 0.064 167.070312 0.062 167.072418 0.102 167.078583 0.495 167.085663 100.0 167.094086 0.749 167.09639 0.264 167.098724 0.137 167.101593 0.099 167.105957 0.043 167.11232 0.292 167.119003 0.344 167.128494 0.112 168.057037 1.214 168.088898 0.104 169.064987 2.416 173.515152 0.074 173.518356 0.156 173.522095 0.136 173.52475 0.194 173.52684 0.105 173.531219 0.133 222.128326 0.404 240.138901 1.445 302.077362 0.146 344.124847 0.232 583.256226 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010138660 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138660 SCANS=8936 41.772232 0.252 141.070023 0.256 149.709671 0.544 149.72403 0.361 151.054382 0.222 152.062149 11.228 165.070145 12.422 166.077957 4.466 167.042892 0.212 167.052322 0.729 167.059036 0.451 167.085754 100.0 167.11232 0.64 167.119003 0.755 167.128494 0.246 168.088806 0.227 169.065063 0.499 173.515152 0.162 173.518356 0.342 173.526184 0.392 173.531219 0.293 222.128326 0.888 240.139008 3.173 302.077667 0.207 344.125305 0.51 583.256226 0.582 END IONS BEGIN IONS TITLE=CCMSLIB00010138661 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138661 SCANS=8937 141.070023 0.345 151.054382 0.299 152.062134 15.11 165.070114 16.716 166.077942 6.01 167.052368 0.7 167.059021 0.449 167.085739 100.0 167.112381 0.586 167.118896 0.78 167.128571 0.268 169.065063 0.671 173.518936 0.46 173.526184 0.527 302.077545 0.256 END IONS BEGIN IONS TITLE=CCMSLIB00010138662 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138662 SCANS=8938 41.772236 0.252 152.062378 0.352 165.070526 0.543 166.078217 0.21 167.042892 0.212 167.052261 0.729 167.058853 0.451 167.085693 100.0 167.112183 0.64 167.119064 0.755 167.128296 0.246 168.088806 0.227 173.515152 0.162 173.531189 0.293 240.139191 1.34 302.077759 0.207 344.12619 0.51 END IONS BEGIN IONS TITLE=CCMSLIB00010138663 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138663 SCANS=8939 41.772228 0.26 149.709671 0.772 149.72403 0.512 165.070511 0.305 167.052338 0.821 167.059235 0.6 167.085831 100.0 167.112534 0.396 167.119034 0.618 167.128693 0.264 173.51767 0.404 173.531235 0.38 222.128326 1.258 240.138947 4.496 344.123749 0.405 583.256226 0.825 END IONS BEGIN IONS TITLE=CCMSLIB00010138664 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138664 SCANS=8940 141.070023 0.345 151.054382 0.299 152.062149 15.11 165.070114 16.716 166.077942 6.01 167.052368 0.7 167.059021 0.449 167.085739 100.0 167.112381 0.586 167.118896 0.78 167.128571 0.268 169.065063 0.671 173.526184 0.527 302.077545 0.256 END IONS BEGIN IONS TITLE=CCMSLIB00010138665 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138665 SCANS=8941 41.772236 0.252 152.062378 0.352 165.070526 0.543 166.078217 0.21 167.042892 0.212 167.052261 0.729 167.058853 0.451 167.085693 100.0 167.112183 0.64 167.119064 0.755 167.128296 0.246 168.088806 0.227 173.530502 0.293 240.139191 1.34 302.077759 0.207 344.12619 0.51 END IONS BEGIN IONS TITLE=CCMSLIB00010138666 PEPMASS=583.255 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=MCE-DRUG NAME=Azelnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1 INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138666 SCANS=8942 41.772228 0.26 149.709671 0.772 149.72403 0.512 165.070511 0.305 167.052338 0.821 167.059235 0.6 167.085846 100.0 167.112534 0.396 167.119034 0.618 167.128693 0.264 173.51767 0.404 222.128326 1.258 240.138992 4.496 344.123749 0.405 583.256226 0.825 END IONS BEGIN IONS TITLE=CCMSLIB00010138667 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138667 SCANS=8943 50.989929 1.265 51.023018 0.584 51.910278 0.414 53.038658 1.246 55.054276 16.398001 57.069908 2.491 62.990013 0.937 63.022903 0.929 65.038605 1.473 65.481216 0.538 67.054207 33.455002 67.057755 0.56 69.069824 22.563 71.085617 0.815 76.030708 0.255 77.038597 1.129 78.046349 0.322 79.054207 11.207 81.064819 0.425 81.069839 37.424999 83.085464 7.974 87.026222 2.725 89.038521 1.027 91.054199 6.868 93.069855 11.429 95.049088 3.759 95.078888 0.437 95.08548 32.700001 97.101097 2.294 101.042007 0.515 102.046349 0.652 103.054214 0.988 105.04467 0.799 105.069878 9.317 107.049149 27.545 107.056007 0.482 107.08551 5.942 109.09269 0.524 109.101112 17.259001 111.116745 3.051 115.054192 5.592 116.061996 2.658 117.069946 3.864 119.085609 2.891 121.064827 4.738 121.101173 3.783 123.106995 0.469 123.116714 7.555 125.132195 0.887 126.046234 0.281 127.054596 0.712 128.062027 2.23 129.070038 2.173 130.077957 0.566 131.049271 3.709 131.085602 14.784 131.097092 0.52 132.056992 1.04 133.064774 65.995003 133.101227 2.451 135.080902 0.513 135.116837 8.172 137.132339 1.391 141.032684 0.745 141.069931 4.831 143.085999 2.294 144.056961 7.611 145.06485 63.881001 145.101135 11.159 146.072693 7.179 147.08049 39.146999 147.116882 2.24 149.132431 0.978 149.712601 0.546 149.715958 3.008 149.71904 0.478 151.147873 0.637 152.061951 1.404 153.069855 0.667 155.060669 1.212 155.085831 1.469 157.06488 66.754997 157.103119 1.074 158.072647 3.317 159.080444 100.0 159.105118 0.621 159.113953 1.142 160.088287 2.589 161.096252 10.662 161.132065 0.746 163.148972 0.566 165.06987 0.929 167.085663 0.868 169.064896 0.365 169.076202 2.079 169.101578 0.895 170.072876 1.063 171.080551 58.377998 171.098083 0.45 171.116058 0.939 172.088455 2.504 173.096313 22.143999 173.521179 1.262 173.523087 1.202 173.525772 1.427 173.530518 1.201 175.11232 1.499 178.077759 0.341 179.085236 0.676 183.080643 4.519 183.117447 0.724 184.089233 1.027 185.096268 16.961 186.104324 0.945 187.111908 6.841 197.096207 5.957 198.104324 0.686 199.111938 7.198 201.127701 1.372 211.021408 1.23 211.112198 3.402 213.127594 3.02 225.127548 1.114 227.142899 2.286 233.226654 0.45 239.142685 1.15 241.15889 5.409 243.175308 0.847 249.163361 0.546 253.158951 2.48 255.174362 2.758 257.189941 6.386 267.174316 6.247 269.190369 3.547 271.20578 2.656 273.258881 0.451 283.206207 9.109 284.213318 0.412 285.221832 0.842 289.162079 0.612 297.222107 1.358 307.173279 1.37 319.171783 0.789 321.13028 0.843 321.189056 0.592 333.133362 0.449 333.188446 2.067 335.145996 7.166 349.160767 0.991 379.299805 6.975 428.276276 0.507 429.282562 2.971 441.183929 0.532 441.18866 0.969 443.242188 0.432 453.187653 0.672 455.203949 0.935 457.258057 0.506 467.127228 0.447 467.202972 14.78 479.203339 2.516 481.219238 7.233 483.272858 0.501 493.218384 8.049 495.233673 0.773 507.233368 0.962 589.312439 24.750999 607.328064 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010138668 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138668 SCANS=8944 50.989929 1.265 51.023144 0.584 51.910278 0.414 53.038658 1.246 55.054276 16.398001 57.069908 2.491 62.990013 0.937 65.038658 1.473 65.481216 0.538 67.054214 33.455002 67.057755 0.56 69.069824 22.563 71.085617 0.815 77.038597 1.129 79.054214 11.207 81.064819 0.425 81.069839 37.424999 83.085464 7.974 87.026222 2.725 91.05423 6.868 93.069855 11.429 95.04911 3.759 95.078888 0.437 95.08548 32.700001 97.101097 2.294 101.042007 0.515 103.054367 0.988 105.04467 0.799 105.069923 9.317 107.049149 27.545 107.056007 0.482 107.08551 5.942 109.09269 0.524 109.101112 17.259001 111.116745 3.051 115.054298 2.683 116.06221 0.668 117.069946 3.864 119.085609 2.891 121.064827 4.738 121.101173 3.783 123.106995 0.469 123.116714 7.555 125.132195 0.887 127.054596 0.712 128.06218 2.142 129.070068 2.173 130.077957 0.566 131.049301 3.709 131.085617 14.784 131.097092 0.52 132.056992 1.04 133.064774 65.995003 133.101227 2.451 135.080902 0.513 135.116837 8.172 137.132339 1.391 141.032684 0.745 141.069977 4.831 143.086105 2.294 144.057053 7.611 145.06485 63.881001 145.101135 11.159 146.072693 7.179 147.08049 39.146999 147.116882 2.24 149.132431 0.978 151.147873 0.637 153.069962 0.667 155.060669 1.212 155.085831 1.469 157.06488 66.754997 157.103119 1.074 158.072647 3.317 159.08046 100.0 159.105118 0.621 159.113953 1.142 160.088287 2.589 161.096252 10.662 161.132065 0.746 163.148972 0.566 165.069733 0.616 167.085663 0.868 169.076263 2.079 169.101578 0.895 170.072876 1.063 171.080551 58.377998 171.098083 0.45 171.116058 0.939 172.088455 2.504 173.096313 22.143999 173.520523 1.262 173.525818 1.427 173.530518 1.201 175.11232 1.499 179.085144 0.676 183.080643 4.519 183.117447 0.724 184.089233 1.027 185.096268 16.961 186.104324 0.945 187.111908 6.841 197.096207 5.957 198.104324 0.686 199.111938 7.198 201.127701 1.372 211.021408 1.23 211.112198 3.402 213.127594 3.02 225.127548 1.114 227.142899 2.286 233.226654 0.45 239.142685 1.15 241.15889 5.409 243.175308 0.847 249.163361 0.546 253.158951 2.48 255.174362 2.758 257.189941 6.386 267.174316 6.247 269.190369 3.547 271.20578 2.656 273.258881 0.451 283.206207 9.109 284.213318 0.412 285.221832 0.842 289.162079 0.612 297.222107 1.358 307.173279 1.37 319.171783 0.789 321.13028 0.843 321.189056 0.592 333.133362 0.449 333.188446 2.067 335.145996 7.166 349.160767 0.991 379.299805 6.975 428.276276 0.507 429.282562 2.971 441.183929 0.532 441.18866 0.969 443.242188 0.432 453.187653 0.672 455.203949 0.935 457.258057 0.506 467.127228 0.447 467.202972 14.78 479.203339 2.516 481.219238 7.233 483.272858 0.501 493.218384 8.049 495.233673 0.773 507.233368 0.962 589.312439 24.750999 607.328064 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010138670 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138670 SCANS=8946 50.989929 1.265 51.023144 0.584 53.038658 1.246 55.054283 16.398001 57.069923 2.491 62.990013 0.937 65.038658 1.473 67.054222 33.455002 67.057755 0.56 69.069862 22.563 71.085617 0.815 77.038597 1.129 79.054214 11.207 81.069855 37.424999 83.085495 7.974 87.026306 2.725 91.05423 6.868 93.06987 11.429 95.04911 3.759 95.08551 32.700001 97.101189 2.29 101.042007 0.515 103.054367 0.988 105.04467 0.799 105.069923 9.317 107.049156 27.545 107.056007 0.482 107.08551 5.942 109.101173 15.493 115.054298 2.683 116.06221 0.668 117.069946 3.864 119.085609 2.891 121.064842 4.738 121.101219 3.783 123.116821 3.416 127.054596 0.712 128.06218 2.142 129.070068 2.173 130.077957 0.566 131.049301 3.709 131.085617 14.784 131.097092 0.52 132.056992 1.04 133.064804 65.995003 133.101227 2.451 135.080902 0.513 135.116943 6.494 141.032684 0.745 141.069977 4.831 143.086105 2.294 144.057053 7.611 145.064865 63.881001 145.101181 11.159 146.072693 7.179 147.080521 39.146999 147.116882 2.24 149.132553 0.966 153.069962 0.667 155.060669 1.212 155.085831 1.469 157.064896 66.754997 157.10257 1.074 158.072647 3.317 159.080505 100.0 159.105118 0.621 159.113953 1.142 160.088287 2.589 161.096298 10.662 161.132065 0.746 165.069733 0.616 167.085663 0.868 169.076263 2.079 169.101578 0.895 170.072876 1.063 171.080582 58.377998 171.116058 0.939 172.088455 2.504 173.096344 22.143999 173.525818 1.427 175.112473 1.499 179.085144 0.676 183.080673 4.519 183.117447 0.724 184.089233 1.027 185.096313 16.961 186.104324 0.945 187.111984 6.841 197.096313 5.957 198.104324 0.686 199.111969 7.198 201.127884 1.327 211.021469 1.23 211.112198 3.402 213.127747 2.204 225.127548 1.114 227.142914 1.038 239.142822 1.15 241.158752 0.777 253.159088 1.334 257.190033 0.748 267.174652 1.469 269.19043 0.745 283.206512 1.441 END IONS BEGIN IONS TITLE=CCMSLIB00010138671 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138671 SCANS=8947 51.910278 0.925 55.054157 2.419 57.069889 3.807 67.054131 10.502 69.069763 25.17 79.054245 1.063 81.064819 0.949 81.069786 20.686001 83.085419 13.172 87.025787 1.203 93.069664 2.057 95.078888 0.977 95.085411 25.403 97.101006 5.125 107.04908 7.628 107.085541 1.607 109.09269 1.171 109.101089 38.551998 111.116745 6.816 121.064728 2.023 121.101105 4.935 123.106995 1.048 123.116722 16.877001 125.132195 1.981 131.085464 1.114 133.064697 33.161999 133.101257 1.51 135.116806 18.253 137.132339 3.107 145.064743 20.014 145.100876 3.921 147.080414 27.253 149.132309 2.185 151.147873 1.422 157.064743 24.774 157.103867 1.738 159.080353 100.0 161.096069 6.503 163.148972 1.265 171.080444 37.695 171.098083 1.005 173.096207 16.421 173.529709 2.683 175.112045 1.974 183.080429 1.073 185.0961 9.624 187.111771 8.862 197.095596 2.171 199.111862 8.625 201.127533 3.065 211.021301 1.568 211.112198 2.089 213.127655 6.746 227.142899 5.105 233.226654 1.005 239.142502 1.929 241.158905 12.083 243.175308 1.892 249.163361 1.22 253.158875 5.539 255.174286 6.16 257.189941 14.265 267.174225 13.955 269.190338 7.922 271.20578 5.934 273.258881 1.007 283.206146 20.348 284.213318 0.92 285.221832 1.881 289.162079 1.368 297.222107 3.033 307.173279 3.059 319.171783 1.763 321.13028 1.884 321.189056 1.322 333.133362 1.004 333.188446 4.617 335.145874 16.006001 349.160767 2.215 379.299713 15.579 428.276276 1.132 429.282562 6.636 441.18866 2.164 443.242188 0.965 453.187653 1.5 455.203949 2.088 457.258057 1.129 467.127228 0.999 467.202789 33.014999 479.202332 5.621 481.219208 16.156 483.272858 1.12 493.218414 17.979 495.2341 1.726 507.233368 2.149 589.311401 14.182 END IONS BEGIN IONS TITLE=CCMSLIB00010138672 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138672 SCANS=8948 65.481216 2.172 81.069649 2.594 95.085213 2.774 109.100929 11.616 123.116074 2.522 133.06459 4.674 135.116623 6.262 145.064209 3.247 147.080124 3.727 159.080292 16.441999 173.096359 2.82 173.520523 5.1 213.126633 2.291 241.158905 4.027 255.174667 2.51 335.146667 4.968 379.30011 8.08 429.282501 3.772 441.183929 2.15 467.203308 34.937 479.205292 5.233 481.21936 11.744 493.218323 18.478001 495.233124 2.339 589.312561 100.0 607.328064 3.026 END IONS BEGIN IONS TITLE=CCMSLIB00010138673 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138673 SCANS=8949 50.989929 1.265 51.023144 0.584 53.038658 1.246 55.054298 16.398001 57.069923 2.491 62.990013 0.937 65.038658 1.473 67.054237 33.455002 67.057755 0.56 69.06987 22.563 71.085617 0.815 77.038597 1.129 79.054222 11.207 81.069862 37.424999 83.085503 7.974 87.026306 2.725 91.05423 6.868 93.069893 11.429 95.04911 3.759 95.085518 32.700001 97.101189 2.29 101.042007 0.515 103.054367 0.988 105.04467 0.799 105.069923 9.317 107.049164 27.545 107.056007 0.482 107.08551 5.942 109.101196 15.493 115.054298 2.683 116.06221 0.668 117.069946 3.864 119.085609 2.891 121.064842 4.738 121.101219 3.783 123.116821 3.416 127.054596 0.712 128.06218 2.142 129.070068 2.173 130.077957 0.566 131.049301 3.709 131.085632 14.784 131.097092 0.52 132.056992 1.04 133.064819 65.995003 133.101227 2.451 135.080902 0.513 135.116943 6.494 141.032684 0.745 141.069977 4.831 143.086105 2.294 144.057053 7.611 145.06488 63.881001 145.101196 11.159 146.072693 7.179 147.080536 39.146999 147.116882 2.24 149.132553 0.966 153.069962 0.667 155.060669 1.212 155.085831 1.469 157.064911 66.754997 157.10257 1.074 158.072647 3.317 159.080521 100.0 159.105118 0.621 159.113953 1.142 160.088287 2.589 161.096298 10.662 161.132065 0.746 165.069733 0.616 167.085663 0.868 169.076263 2.079 169.101578 0.895 170.072876 1.063 171.080597 58.377998 171.116058 0.939 172.088455 2.504 173.096344 22.143999 173.525787 1.32 175.112473 1.499 179.085144 0.676 183.080673 4.519 183.117447 0.724 184.089233 1.027 185.096313 16.961 186.104324 0.945 187.111984 6.841 197.096313 5.957 198.104324 0.686 199.111969 7.198 201.127884 1.327 211.021469 1.23 211.112198 3.402 213.127747 2.204 225.127548 1.114 227.142914 1.038 239.142822 1.15 241.158752 0.777 253.159088 1.334 257.190033 0.748 267.174652 1.469 269.19043 0.745 283.206512 1.441 END IONS BEGIN IONS TITLE=CCMSLIB00010138674 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=MCE-DRUG NAME=Fulvestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O 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=3 SPECTRUMID=CCMSLIB00010138674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138674 SCANS=8950 65.481216 2.172 81.069649 2.594 95.085213 2.774 109.100929 11.616 123.116074 2.522 133.06459 4.674 135.116623 6.262 145.064209 3.247 147.080124 3.727 159.080292 16.441999 173.096359 2.82 173.521225 5.1 213.126633 2.291 241.158905 4.027 255.174667 2.51 335.146667 4.968 379.30011 8.08 429.282501 3.772 441.183929 2.15 467.203156 34.937 479.205292 5.233 481.21936 11.744 493.218323 18.478001 495.233124 2.339 589.312439 100.0 607.328064 3.026 END IONS BEGIN IONS TITLE=CCMSLIB00010138675 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138675 SCANS=8951 41.025898 0.393 41.038464 1.027 42.033707 4.508 43.029102 0.176 44.049522 0.181 48.983791 1.254 52.017963 6.151 52.020786 0.181 53.025787 0.234 53.03838 0.357 54.033604 0.616 55.041546 0.155 55.053993 8.066 56.049271 0.319 59.975925 0.248 60.05545 1.568 60.983665 1.921 61.978909 0.529 65.038231 0.201 66.033524 0.971 67.028763 0.521 67.041321 2.732 67.053955 0.997 68.049072 0.392 69.044411 0.459 69.069588 0.726 70.065018 0.139 73.978882 1.264 74.999275 0.656 75.99453 0.45 77.038223 0.187 78.010162 1.049 78.035614 0.161 79.028748 0.244 79.053917 2.739 80.036514 0.926 80.049171 0.349 81.044304 0.221 81.069557 1.398 82.064796 0.186 83.085167 0.304 85.978813 3.027 86.034645 1.05 86.986679 2.335 87.994476 3.438 89.002319 1.685 90.010277 0.235 91.053932 0.539 92.049034 0.241 93.044449 1.05 93.0569 0.182 93.06955 0.473 94.052246 0.589 94.064835 0.494 95.048882 0.165 95.060104 0.329 96.080605 0.299 98.096123 0.403 99.994591 0.241 100.989838 0.535 101.01506 0.263 102.010201 0.81 103.00544 0.389 103.054031 0.205 105.04438 0.815 106.064812 0.429 108.08049 0.381 109.088333 0.385 111.994629 0.195 112.05027 0.289 112.98983 1.446 113.997658 1.262 114.010155 0.354 115.005486 2.18 115.030838 0.306 118.064934 0.609 119.060143 0.773 120.080597 1.596 125.107048 0.409 128.025925 0.325 129.009598 0.321 129.021072 100.0 129.030716 1.562 129.03273 0.162 129.038345 0.92 129.043686 0.889 129.050171 0.327 130.04158 0.176 130.064926 0.613 131.059982 0.278 131.073044 0.294 132.067902 0.466 133.075745 0.314 135.06633 0.241 137.082031 0.169 140.025986 0.403 141.021149 1.828 142.029129 0.399 142.041977 0.235 143.049377 0.218 145.0271 0.209 145.075989 0.243 147.066299 0.199 147.091553 6.17 148.099304 2.301 149.081131 0.15 149.708313 0.205 149.711075 0.34 149.714661 0.42 149.71843 0.407 149.721497 0.294 149.723816 0.146 149.725983 0.146 154.041687 0.543 155.036865 2.471 156.05722 1.146 157.02713 0.97 162.102417 0.413 166.041519 0.253 168.044846 0.399 173.518082 0.157 173.522369 0.204 173.525467 0.203 173.529648 0.16 183.030472 0.331 183.068375 58.716999 183.082352 1.186 183.097519 0.291 183.106934 0.502 189.113754 1.005 190.121292 0.455 191.128922 0.999 225.089691 0.338 227.106018 6.359 243.101242 0.212 253.0224 0.457 253.037125 0.2 253.085098 74.684998 253.134399 0.527 253.146667 0.579 271.095673 58.401001 271.164612 0.389 273.100769 0.186 295.106964 0.165 312.048859 0.378 312.066925 0.307 312.13382 55.640999 312.202209 0.215 312.219055 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010138676 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138676 SCANS=8952 42.033859 0.316 43.029102 0.176 44.049522 0.181 55.054043 3.793 56.049278 0.319 60.05545 1.568 67.054008 0.997 69.044403 0.459 69.06958 0.726 78.010109 0.303 78.035614 0.161 79.05394 2.739 80.049232 0.288 81.044304 0.221 81.069595 1.398 82.064835 0.186 83.085182 0.304 86.034645 1.05 87.99456 0.543 90.010277 0.235 91.053947 0.539 93.044731 0.185 93.069496 0.473 94.06485 0.494 95.060135 0.329 96.080635 0.299 98.096191 0.403 100.989937 0.215 101.015045 0.263 102.010239 0.275 103.00544 0.389 103.054031 0.205 105.044601 0.279 106.064857 0.429 108.080521 0.381 109.088333 0.385 112.990105 0.241 114.010109 0.244 115.005524 2.138 115.030838 0.306 118.064964 0.609 119.060272 0.773 120.080589 1.596 125.107109 0.409 128.026047 0.325 129.008957 0.321 129.021103 100.0 129.03064 1.562 129.038361 0.92 129.043793 0.889 129.050171 0.327 130.04158 0.176 130.065018 0.613 131.073044 0.294 132.067917 0.466 135.066406 0.241 140.025909 0.403 141.02121 1.828 142.029114 0.399 142.041977 0.235 143.049377 0.218 145.075867 0.243 147.06633 0.199 147.091583 6.17 148.099319 2.301 149.710495 0.194 149.721481 0.177 154.04158 0.543 155.03688 2.471 156.05722 1.146 157.026932 0.242 162.102585 0.413 166.041519 0.253 168.044922 0.399 173.522018 0.204 173.529556 0.16 183.030472 0.331 183.068359 58.716999 183.082352 1.186 183.097519 0.291 183.106934 0.502 189.113708 1.005 190.121338 0.455 191.129257 0.385 225.089691 0.338 227.106049 6.359 243.101364 0.212 253.022232 0.457 253.085144 74.684998 253.134399 0.527 253.14682 0.579 271.095703 58.401001 271.164612 0.389 273.100769 0.186 295.106964 0.165 312.048859 0.378 312.066925 0.307 312.13382 55.640999 312.202209 0.215 312.219055 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010138677 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138677 SCANS=8953 60.055412 0.485 78.035614 0.289 86.034546 1.693 149.71051 0.35 149.721481 0.318 173.529556 0.287 183.068481 0.666 227.106049 11.429 253.085266 59.105999 253.147049 0.316 271.095856 55.814999 295.106964 0.297 312.048859 0.679 312.066925 0.552 312.133881 100.0 312.202209 0.386 312.219055 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010138678 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138678 SCANS=8954 42.033859 0.316 43.029102 0.176 44.049522 0.181 55.054043 3.793 56.049278 0.319 60.055408 1.568 67.054008 0.997 69.044403 0.459 69.06958 0.726 78.010109 0.303 79.05394 2.739 80.049232 0.288 81.044304 0.221 81.069595 1.398 82.064835 0.186 83.085182 0.304 86.034531 0.523 87.99456 0.543 90.010277 0.235 91.053947 0.539 93.044731 0.185 93.069496 0.473 94.06485 0.494 95.060135 0.329 96.080635 0.299 98.096191 0.403 100.989937 0.215 101.015045 0.263 102.010239 0.275 103.00544 0.389 103.054031 0.205 105.044601 0.279 106.064857 0.429 108.080521 0.381 109.088333 0.385 112.990105 0.241 114.010109 0.244 115.005524 2.138 115.030838 0.306 118.064964 0.609 119.060272 0.773 120.080589 1.596 125.107109 0.409 128.026047 0.325 129.008957 0.321 129.021103 100.0 129.03064 1.562 129.038361 0.92 129.043793 0.889 129.050171 0.327 130.04158 0.176 130.065018 0.613 131.073044 0.294 132.067917 0.466 135.066406 0.241 140.025909 0.403 141.02121 1.828 142.029114 0.399 142.041977 0.235 143.049377 0.218 145.075867 0.243 147.06633 0.199 147.091568 6.17 148.099319 2.301 149.710464 0.185 154.04158 0.543 155.03688 2.471 156.05722 1.146 157.026932 0.242 162.102585 0.413 166.041519 0.253 168.044922 0.399 183.030472 0.331 183.068344 58.716999 183.082352 1.186 183.097519 0.291 183.106934 0.502 189.113708 1.005 190.121338 0.455 191.129257 0.385 225.089691 0.338 227.106644 0.2 253.085388 8.662 271.096161 7.626 END IONS BEGIN IONS TITLE=CCMSLIB00010138679 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138679 SCANS=8955 60.055546 1.057 86.034798 1.407 129.021454 1.44 147.091675 0.216 173.522018 0.273 183.06839 6.884 227.106049 6.836 243.101364 0.284 253.022232 0.612 253.085068 100.0 253.134399 0.706 253.146744 0.775 271.095581 78.195999 271.164612 0.521 273.100769 0.248 312.133575 19.226999 END IONS BEGIN IONS TITLE=CCMSLIB00010138680 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138680 SCANS=8956 60.055412 0.485 78.035614 0.289 86.034546 1.693 149.71051 0.35 149.721481 0.318 183.068481 0.666 227.106049 11.429 253.085266 59.105999 253.147049 0.316 271.095886 55.814999 295.106964 0.297 312.048859 0.679 312.066925 0.552 312.133911 100.0 312.202209 0.386 312.219055 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010138681 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138681 SCANS=8957 42.033859 0.316 43.029102 0.176 44.049522 0.181 55.05405 3.793 56.049278 0.319 60.055408 1.568 67.054008 0.997 69.044403 0.459 69.06958 0.726 78.010109 0.303 79.05394 2.739 80.049232 0.288 81.044304 0.221 81.069595 1.398 82.064835 0.186 83.085182 0.304 86.034531 0.523 87.99456 0.543 90.010277 0.235 91.053947 0.539 93.044731 0.185 93.069496 0.473 94.06485 0.494 95.060135 0.329 96.080635 0.299 98.096191 0.403 100.989937 0.215 101.015045 0.263 102.010239 0.275 103.00544 0.389 103.054031 0.205 105.044601 0.279 106.064857 0.429 108.080521 0.381 109.088333 0.385 112.990105 0.241 114.010109 0.244 115.005524 2.138 115.030838 0.306 118.064964 0.609 119.060272 0.773 120.080589 1.596 125.107109 0.409 128.026047 0.325 129.008957 0.321 129.021103 100.0 129.03064 1.562 129.038361 0.92 129.043793 0.889 129.050171 0.327 130.04158 0.176 130.065018 0.613 131.073044 0.294 132.067917 0.466 135.066406 0.241 140.025909 0.403 141.02121 1.828 142.029114 0.399 142.041977 0.235 143.049377 0.218 145.075867 0.243 147.06633 0.199 147.091583 6.17 148.099335 2.301 149.710464 0.185 154.04158 0.543 155.036911 2.471 156.05722 1.146 157.026932 0.242 162.102585 0.413 166.041519 0.253 168.044922 0.399 183.030472 0.331 183.068344 58.716999 183.082352 1.186 183.097519 0.291 183.106934 0.502 189.113708 1.005 190.121338 0.455 191.129257 0.385 225.089691 0.338 227.106644 0.2 253.085373 8.662 271.09613 7.626 END IONS BEGIN IONS TITLE=CCMSLIB00010138682 PEPMASS=312.133 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=MCE-DRUG NAME="5-(N,N-Hexamethylene)amiloride" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1 INCHI=InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21) INCHIAUX=RQQJJXVETXFINY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138682 SCANS=8958 60.055546 1.057 86.034798 1.407 129.021454 1.44 147.091675 0.216 173.522018 0.273 183.06842 6.884 227.106049 6.836 243.101364 0.284 253.022232 0.612 253.085068 100.0 253.134399 0.706 253.146744 0.775 271.095581 78.195999 271.164612 0.521 273.100769 0.248 312.133575 19.226999 END IONS BEGIN IONS TITLE=CCMSLIB00010138683 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138683 SCANS=8959 41.358948 1.336 41.361176 2.359 118.064926 1.292 134.096146 1.449 149.697754 0.597 149.703293 0.417 149.707932 0.849 149.711548 1.36 149.714462 1.073 149.716965 1.614 149.721008 1.207 149.723282 0.618 149.725021 0.871 149.728073 0.409 150.046066 0.818 152.061798 0.64 161.038162 1.073 162.046097 0.889 163.054031 3.864 164.062347 0.548 165.069656 1.907 173.516144 0.438 173.520157 0.625 173.52272 0.64 173.526077 0.595 173.528122 0.505 173.529633 0.585 188.049408 0.518 191.073212 0.578 192.080643 1.512 194.096664 0.451 207.104248 1.415 208.112 2.748 219.092041 0.686 220.099533 1.181 221.107849 0.582 222.046753 0.522 226.077759 1.103 233.038315 0.732 234.046951 0.657 235.054474 0.979 235.123062 15.617 236.061584 0.417 236.130753 5.772 237.070084 3.666 237.138474 0.885 238.077713 0.942 239.085663 10.357 240.092834 1.225 241.100891 1.043 250.077805 0.511 251.073318 0.671 251.154083 12.687 252.091583 0.968 252.095184 0.491 253.088806 0.766 254.096527 1.151 268.112152 2.004 269.119354 0.506 284.143311 1.966 297.139313 0.715 311.154449 1.875 312.162262 2.28 313.1698 0.809 324.149994 0.582 326.165222 0.481 327.185303 1.165 328.193085 4.018 329.201385 0.851 340.132843 0.525 340.180542 18.503 340.229401 0.467 341.188293 1.226 342.198822 0.519 356.211853 57.233002 357.219269 2.3 372.130707 0.755 372.243134 100.0 372.352661 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010138684 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138684 SCANS=8960 41.358948 1.336 41.361176 2.359 134.096024 1.449 173.521484 0.54 173.52504 0.584 173.527267 0.507 208.111801 1.108 235.122787 3.098 236.130539 2.545 251.153915 6.475 284.143799 1.412 311.155579 0.638 312.162933 0.773 313.170532 0.489 327.185425 0.883 328.193024 4.018 329.201355 0.851 340.180695 3.433 341.188049 0.581 342.198822 0.519 356.211945 57.233002 357.219543 2.3 372.130707 0.755 372.243134 100.0 372.352661 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010138685 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138685 SCANS=8961 134.096039 2.532 173.525146 0.997 173.527267 0.886 208.112015 1.751 235.122803 2.578 236.130569 4.447 251.153931 11.313 284.143799 2.468 313.171051 0.855 327.184631 1.543 328.193207 7.021 329.201355 1.487 340.182129 1.127 342.198822 0.906 356.211945 100.0 357.219543 4.018 372.243225 39.863998 END IONS BEGIN IONS TITLE=CCMSLIB00010138686 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138686 SCANS=8962 41.358948 1.336 41.361176 2.359 173.521912 0.54 173.524933 0.584 356.215088 0.538 357.219574 0.446 372.130707 0.755 372.243103 100.0 372.352661 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010138687 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138687 SCANS=8963 134.095978 2.614 173.521057 2.472 208.111618 5.123 235.122787 14.32 236.130447 4.366 251.15387 5.582 284.143799 4.919 311.155579 2.95 312.162933 3.575 313.169983 2.205 327.18634 3.565 328.192474 6.266 340.18042 15.87 341.188049 2.683 356.211884 100.0 372.24585 2.342 END IONS BEGIN IONS TITLE=CCMSLIB00010138688 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138688 SCANS=8964 134.096527 2.488 173.527267 0.886 208.112564 1.751 235.123306 2.535 236.130875 4.447 251.154404 11.313 284.144012 2.468 313.171051 0.855 327.184753 1.543 328.193451 7.021 329.201569 1.487 340.182129 1.127 342.198822 0.906 356.212128 100.0 357.219635 4.018 372.243378 39.863998 END IONS BEGIN IONS TITLE=CCMSLIB00010138689 PEPMASS=372.243 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=MCE-DRUG NAME=Gentian violet cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 INCHI=InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 INCHIAUX=LGLFFNDHMLKUMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138689 SCANS=8965 41.358936 1.336 41.361179 2.359 173.524933 0.584 356.215088 0.538 357.219574 0.446 372.130707 0.755 372.243164 100.0 372.352661 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010138690 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138690 SCANS=8966 42.033703 0.462 50.014973 0.258 51.022873 0.199 51.771145 0.201 51.774132 0.187 53.038345 0.519 54.033642 0.359 63.02264 0.288 65.038231 0.295 66.033554 0.406 68.049225 0.17 74.014778 0.723 75.022636 0.317 76.030411 0.537 77.038284 0.787 79.054108 0.191 80.049263 1.07 87.022552 0.597 89.038208 0.253 94.065071 0.179 95.048927 0.519 95.060158 1.19 98.014847 1.329 99.022598 0.413 100.030563 0.388 102.046333 0.179 104.049232 0.43 105.044868 0.154 107.060196 0.264 110.014801 0.28 111.022629 0.516 113.038605 0.188 115.054001 0.373 116.049294 0.248 121.075935 0.677 122.014938 0.484 123.022705 0.41 124.030602 0.275 125.038261 0.333 126.046127 0.452 127.05407 0.244 128.049301 0.307 136.086868 1.625 137.038422 0.329 138.046356 0.209 139.054153 0.414 140.049316 1.428 140.061996 0.136 141.057312 0.135 141.069946 0.269 145.06459 0.357 145.076157 0.133 147.078705 0.135 149.038361 0.14 149.708389 0.146 149.710785 0.215 149.714905 0.317 149.718231 0.269 149.720963 0.215 149.723557 0.145 150.046249 2.046 150.102478 0.575 151.054077 3.437 152.04982 0.252 152.06189 7.577 153.057037 0.67 153.069794 2.142 154.064774 0.366 155.060135 0.295 161.038498 1.029 162.046356 0.709 162.10257 5.991 163.054123 2.955 163.069839 0.139 164.049301 1.914 164.062302 0.971 165.057083 0.306 165.069931 1.518 166.064957 0.311 166.078308 0.154 167.072983 0.512 168.068863 0.162 169.064774 4.065 170.060059 0.596 173.517883 0.152 173.520798 0.217 173.524094 0.192 173.5271 0.201 173.530487 0.169 177.057358 2.921 178.065201 5.315 178.079117 0.295 178.097565 6.293 178.115021 0.136 179.060059 1.116 179.073151 6.485 180.061783 0.168 180.066895 0.193 180.080887 18.924 188.049423 0.906 189.057251 0.865 190.044693 0.132 190.065125 11.291 190.097504 1.174 191.057175 0.169 191.060028 0.291 191.072998 4.053 191.075592 0.15 192.06813 2.391 192.081726 1.557 194.059769 0.178 196.07576 3.157 205.053543 0.149 205.076126 15.781 205.09877 0.134 206.084045 14.137 207.032547 0.27 207.045898 0.68 207.055038 0.643 207.06781 0.2 207.091736 100.0 207.108551 1.664 207.127609 0.576 207.138031 0.743 207.151062 0.255 207.164215 0.15 208.075867 1.623 208.095154 0.162 208.108047 0.475 209.084824 0.218 235.097824 0.207 369.172119 0.184 384.181793 1.835 412.187439 2.302 412.247955 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010138691 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138691 SCANS=8967 51.77124 0.201 51.774349 0.179 79.054108 0.191 80.049362 1.07 94.065269 0.153 95.049263 0.142 95.060379 0.273 104.049355 0.32 107.060402 0.154 121.075958 0.677 136.087051 0.936 140.04924 0.216 145.076157 0.133 147.078705 0.135 150.102692 0.345 152.061996 0.474 153.069794 1.058 162.102615 5.468 163.054367 0.187 165.069946 0.449 166.07811 0.154 167.072906 0.512 169.065262 0.21 173.523727 0.146 173.526596 0.136 178.065338 0.832 178.0793 0.295 178.097672 6.293 179.073166 1.968 180.080933 14.556 190.065353 3.117 190.097504 1.174 191.073029 2.221 192.067856 1.87 192.081726 1.557 194.059311 0.167 196.07579 3.157 205.076218 3.766 205.098679 0.131 206.084015 12.786 207.032257 0.27 207.045837 0.68 207.055054 0.643 207.091721 100.0 207.108551 1.664 207.127365 0.576 207.138046 0.743 207.151031 0.255 207.164215 0.15 208.075851 1.623 208.108047 0.475 235.097824 0.207 369.172119 0.184 384.181793 1.835 412.187439 2.302 412.247955 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010138692 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138692 SCANS=8968 79.054108 0.385 80.049362 2.155 94.065269 0.308 95.049263 0.286 95.060379 0.551 104.049355 0.645 107.060402 0.31 121.075958 1.364 136.087051 1.885 140.04924 0.436 145.076157 0.268 147.078705 0.272 150.102692 0.695 152.061996 0.954 153.069794 2.132 162.10257 7.987 163.054367 0.377 165.069946 0.904 166.07811 0.311 167.072906 1.031 169.065262 0.424 178.065338 1.676 178.0793 0.595 178.097641 12.675 179.073166 3.965 180.080917 29.319 190.065277 6.279 191.073029 4.474 192.067856 3.766 192.081726 3.137 194.059311 0.336 196.07579 6.359 205.076218 7.585 205.098679 0.264 206.084 25.754 207.046371 0.704 207.09169 100.0 207.126984 0.482 207.138092 0.695 208.075851 3.27 END IONS BEGIN IONS TITLE=CCMSLIB00010138693 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138693 SCANS=8969 51.77124 0.201 51.774368 0.174 162.102692 5.468 173.526596 0.136 178.097778 5.362 180.081345 0.303 190.09761 0.739 205.07637 0.161 206.084442 0.375 207.032257 0.27 207.045929 0.68 207.055206 0.643 207.091843 100.0 207.128098 0.305 207.13826 0.743 207.164215 0.15 235.097504 0.207 369.172119 0.184 384.182037 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010138694 PEPMASS=412.188 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=MCE-DRUG NAME=TASOSARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138694 SCANS=8970 51.774334 0.21 162.102524 4.108 173.523727 0.171 178.097549 4.753 190.066986 0.182 190.097443 1.376 205.076004 0.194 207.045349 0.598 207.054733 0.369 207.091583 100.0 207.108551 1.95 207.127121 0.675 207.137756 0.727 207.151031 0.298 208.108047 0.556 235.098251 0.18 384.181763 2.15 412.187439 2.699 412.247955 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010138705 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138705 SCANS=8981 42.033707 9.367 43.028957 9.469 53.038433 0.463 55.028854 1.641 55.054058 4.302 56.049259 1.167 57.013302 4.379 57.044502 31.791 57.047821 0.724 59.060127 15.19 63.022636 0.855 69.008095 1.594 76.030365 0.526 79.053909 6.015 81.01313 1.95 81.069595 23.91 82.039658 15.665 83.023872 0.543 83.028778 1.851 83.085373 2.756 84.055305 2.675 87.022583 1.155 88.017822 0.926 98.014862 0.674 98.070992 5.212 99.066223 4.216 107.028854 12.987 108.024193 0.9 109.064499 1.005 114.033691 0.734 123.065979 0.52 123.091446 0.517 124.017899 2.665 125.045525 3.104 134.028229 0.508 134.039734 31.785 134.052521 0.538 137.019577 0.62 140.049225 0.684 140.080582 0.518 140.09288 100.0 140.103149 1.392 140.118393 0.773 141.052567 0.598 141.077255 0.606 144.023956 0.96 149.708618 0.699 149.712555 1.108 149.715546 1.29 149.718781 1.177 149.722382 1.337 150.046021 2.587 151.049911 3.348 151.086487 0.84 152.061646 2.573 152.092255 0.466 153.065964 1.853 153.069107 0.978 154.072815 0.662 157.025787 1.151 160.039078 1.437 161.050949 1.908 162.034729 3.903 162.042496 0.661 162.102646 0.939 163.05394 2.355 164.030426 2.476 164.047119 0.605 164.057724 1.652 164.059921 1.229 164.09314 3.467 165.053009 0.885 165.066559 0.909 166.072495 11.221 166.088684 0.536 169.065308 0.677 170.067978 0.916 172.030548 1.256 173.513306 0.526 173.516708 0.58 173.519165 0.775 173.521973 0.872 173.525299 0.889 173.527969 0.777 173.52948 0.471 177.102112 0.622 178.077728 1.329 178.108536 2.276 179.071304 0.855 179.081955 1.634 180.080246 3.265 181.084213 2.954 182.041367 1.074 184.036819 41.944 188.049103 1.028 189.054321 1.688 189.056549 0.592 190.064957 7.607 191.068878 9.565 192.068329 1.016 192.072922 0.534 192.075455 5.048 193.071259 1.55 195.112869 1.182 196.116531 0.692 205.076233 1.618 206.080505 2.781 206.083267 1.979 207.088547 0.623 207.091263 20.143 207.125931 0.539 208.095215 22.266001 220.155991 3.473 235.097961 0.888 236.101013 1.105 248.150833 63.901001 289.114746 0.662 309.121155 3.874 430.205933 0.969 448.207092 14.461 END IONS BEGIN IONS TITLE=CCMSLIB00010138706 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138706 SCANS=8982 42.033741 1.124 55.054058 6.732 56.049225 1.024 57.044571 15.284 59.060181 13.537 79.053947 2.075 81.069633 23.979 82.039764 8.751 83.085373 4.313 84.055283 3.337 98.071053 3.779 99.066299 4.881 109.064499 1.572 134.040009 1.554 140.092987 95.060997 140.103073 1.32 151.086334 0.778 153.06955 1.445 154.072815 1.036 160.039154 2.004 161.050949 2.986 162.034897 4.488 166.072403 8.264 173.517059 0.82 173.525452 1.385 177.102112 0.974 178.077728 2.08 178.107956 2.4 179.081955 2.557 180.08107 3.722 181.084412 4.234 182.041626 0.904 184.036972 65.639 190.065277 3.367 191.069458 3.849 192.075134 1.854 193.071457 0.846 195.112869 1.849 196.116531 1.083 205.076706 1.092 206.083115 2.881 207.091568 13.328 208.0952 15.665 220.156006 4.339 235.097961 1.39 236.101013 1.729 248.150909 100.0 289.114746 1.036 309.121155 6.062 430.205933 1.516 448.207092 22.629999 END IONS BEGIN IONS TITLE=CCMSLIB00010138707 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138707 SCANS=8983 42.033741 1.183 55.053989 7.082 56.049225 1.077 57.04451 16.077999 59.060139 14.241 79.053947 2.183 81.069542 25.225 82.039665 9.205 83.085205 4.283 84.055283 3.511 98.071053 3.975 99.066193 5.135 109.064499 1.654 134.040009 1.634 140.092834 100.0 140.103073 1.388 151.086334 0.819 153.06955 1.52 154.072815 1.09 160.039154 2.109 161.050797 3.142 162.034805 4.721 166.072327 8.694 173.52507 1.457 177.102249 0.842 178.077682 2.188 178.107864 2.524 179.08136 2.689 180.080795 3.916 181.084259 4.454 182.041626 0.951 184.036896 69.050003 190.065063 3.542 191.069565 4.049 192.075134 1.95 193.071457 0.89 195.112823 1.945 196.116928 0.931 205.076706 1.148 206.08284 3.031 207.090958 9.462 208.095001 9.723 220.155762 3.778 248.150772 26.181999 309.120087 1.461 END IONS BEGIN IONS TITLE=CCMSLIB00010138708 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138708 SCANS=8984 140.093369 3.645 173.526001 4.303 195.112671 5.553 196.116501 4.788 207.091904 44.657001 208.095184 56.237 235.097961 6.143 236.101013 7.642 248.150772 87.181 430.205933 6.701 448.207092 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138709 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138709 SCANS=8985 55.054279 2.132 57.044861 3.381 59.060371 2.839 81.069855 9.462 82.040115 2.414 83.085526 4.313 99.066635 1.589 140.093185 72.177002 161.051437 0.986 162.035263 1.101 166.072556 3.572 173.517059 0.82 177.10199 0.974 178.077805 1.484 178.108154 1.227 179.082886 1.65 180.081604 1.946 181.084732 1.937 184.03717 29.974001 190.065674 1.72 191.069214 1.77 195.113129 1.306 196.116196 0.919 206.083893 1.055 207.091736 13.328 208.095337 15.665 220.156219 4.339 248.150955 100.0 289.114746 1.036 309.121399 6.062 448.207184 1.234 END IONS BEGIN IONS TITLE=CCMSLIB00010138710 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138710 SCANS=8986 42.033741 1.183 55.053993 7.082 56.049225 1.077 57.044506 16.077999 59.060131 14.241 79.053947 2.183 81.069542 25.225 82.039642 9.205 83.085205 4.283 84.055283 3.511 98.071053 3.975 99.066185 5.135 109.064499 1.654 134.040009 1.634 140.092819 100.0 140.103073 1.388 151.086334 0.819 153.06955 1.52 154.072815 1.09 160.039154 2.109 161.050797 3.142 162.034714 4.721 166.072296 8.694 177.102249 0.842 178.077682 2.188 178.107864 2.524 179.08136 2.689 180.080795 3.916 181.084259 4.454 182.041626 0.951 184.03688 69.050003 190.065063 3.542 191.069565 4.049 192.075134 1.95 193.071457 0.89 195.112823 1.945 196.116928 0.931 205.076706 1.148 206.08284 3.031 207.090958 9.462 208.095001 9.723 220.155762 3.778 248.150772 26.181999 309.120087 1.461 END IONS BEGIN IONS TITLE=CCMSLIB00010138711 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138711 SCANS=8987 140.093369 3.645 173.526001 4.303 195.112671 5.553 196.116501 4.788 207.091904 44.657001 208.095184 56.237 235.097961 6.143 236.101013 7.642 248.150803 87.181 430.205933 6.701 448.206909 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138712 PEPMASS=448.207 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=MCE-DRUG NAME=GSK2256294A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1 INCHIAUX=LQHDJQIMETZMPH-ZBFHGGJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138712 SCANS=8988 55.054279 2.132 57.044861 3.381 59.060371 2.839 81.069901 9.462 82.040115 2.414 83.085564 4.313 99.066635 1.589 140.093246 72.177002 161.051437 0.986 162.035263 1.101 166.072632 3.572 177.10199 0.974 178.077805 1.484 178.108154 1.227 179.082886 1.65 180.081604 1.946 181.084732 1.937 184.037231 29.974001 190.065674 1.72 191.069214 1.77 195.113129 1.306 196.116196 0.919 206.083893 1.055 207.091736 13.328 208.095337 15.665 220.156326 4.339 248.150986 100.0 289.114746 1.036 309.121399 6.062 448.207184 1.234 END IONS BEGIN IONS TITLE=CCMSLIB00010138713 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138713 SCANS=8989 69.033119 6.821 77.038223 2.394 95.04908 2.199 97.04451 2.904 111.047691 5.228 124.055344 21.438 133.044571 10.356 138.034744 4.6 148.01918 3.738 149.707611 4.263 149.711563 7.644 149.71463 11.05 149.716736 7.567 149.719589 4.841 149.721741 6.644 150.034882 4.324 160.055359 9.344 164.014099 2.112 173.51413 1.995 173.515533 3.012 173.518906 4.186 173.521744 4.382 173.525925 4.636 173.527451 2.324 173.531097 3.304 173.533249 2.304 188.050415 26.966999 197.028824 2.048 206.061081 29.826 211.032715 3.599 212.040283 15.149 213.048035 4.874 218.061005 7.477 224.04039 17.285 225.04808 12.4 226.055923 16.959 238.055145 2.503 240.034973 3.349 241.042664 8.379 242.050842 2.093 322.08139 6.79 323.064362 2.318 335.089111 5.221 350.075439 100.0 351.08374 5.794 352.091705 6.978 364.055542 3.356 376.055115 11.81 377.063446 13.139 378.071808 3.437 425.143524 6.66 432.080688 3.408 444.081329 8.191 445.091644 2.522 446.095215 2.911 451.123688 19.375 487.103729 4.042 511.138367 2.973 519.151123 2.174 555.130066 20.141001 630.199341 7.855 END IONS BEGIN IONS TITLE=CCMSLIB00010138714 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138714 SCANS=8990 69.033119 6.821 111.047691 5.228 124.055275 21.438 133.044724 5.43 138.034744 4.6 148.01918 3.738 150.034882 4.324 160.055389 9.344 164.014099 2.112 173.525085 4.636 173.527451 2.324 188.050461 26.966999 197.028824 2.048 206.060928 27.448999 211.032715 3.599 212.040283 15.149 213.048035 4.874 218.061005 7.477 224.04039 17.285 225.048096 12.4 226.055923 16.959 238.055145 2.503 240.034973 3.349 242.050842 2.093 322.08139 6.79 323.064362 2.318 335.089111 5.221 350.075439 100.0 351.08374 5.794 352.091705 6.978 364.055542 3.356 376.055115 11.81 377.063324 13.139 378.071808 3.437 425.143524 6.66 432.080688 3.408 444.081329 8.191 445.091644 2.522 446.095215 2.911 451.123383 19.375 487.103729 4.042 511.138367 2.973 519.151123 2.174 555.130066 20.141001 630.199341 7.855 END IONS BEGIN IONS TITLE=CCMSLIB00010138715 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138715 SCANS=8991 69.033134 25.292999 111.047691 19.385 124.055405 76.056999 133.044724 20.136999 138.034744 17.056999 148.01918 13.86 150.034882 16.034 160.055344 34.651001 164.014099 7.83 173.527451 8.617 188.050568 100.0 197.028824 7.596 206.061096 99.226997 211.032715 13.348 212.040359 56.176998 213.047958 18.073 218.060654 12.35 224.04039 64.097 225.048096 45.981998 226.055923 62.889 238.055145 9.28 240.035324 7.894 242.050842 7.763 323.064362 8.596 335.08905 19.362 350.075806 94.598 351.08316 21.486 352.091492 9.044 364.055542 12.444 376.055573 43.796001 377.063324 48.724998 378.071808 12.746 444.081207 12.522 445.091644 9.352 451.123688 28.143999 END IONS BEGIN IONS TITLE=CCMSLIB00010138716 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138716 SCANS=8992 173.525955 21.296 555.130798 100.0 630.199341 54.893002 END IONS BEGIN IONS TITLE=CCMSLIB00010138717 PEPMASS=630.198 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=MCE-DRUG NAME=Sitravatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1 INCHI=InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) INCHIAUX=WLAVZAAODLTUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138717 SCANS=8993 69.033081 2.552 124.055153 21.438 160.055573 2.071 173.524521 4.636 188.050232 11.371 206.06076 27.448999 212.039948 3.711 213.048141 3.425 218.061157 7.477 226.055954 4.92 240.03476 3.349 322.08139 6.79 335.089264 2.676 350.075348 100.0 351.08493 2.721 352.091797 6.978 376.05423 5.882 425.143524 6.66 432.080688 3.408 444.08139 8.191 446.095215 2.911 451.12326 19.375 487.103729 4.042 511.138367 2.973 519.151123 2.174 555.129517 20.141001 END IONS BEGIN IONS TITLE=CCMSLIB00010138718 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138718 SCANS=8994 58.064865 100.0 58.06995 2.279 91.054031 2.357 95.048637 1.919 98.095978 1.923 105.033142 8.515 115.054115 2.243 118.064644 1.907 119.072662 8.503 123.026062 2.725 135.026169 3.208 139.053894 1.965 146.059753 4.901 149.70697 2.252 149.710999 4.813 149.714813 6.251 149.718079 2.922 149.722214 3.795 160.099533 13.396 163.05748 5.047 164.062073 3.607 165.069855 30.221001 165.072403 6.134 166.077682 49.832001 173.514725 2.0 173.516541 3.733 173.521072 4.602 173.524933 4.765 173.527863 4.543 173.531128 3.801 173.534821 2.043 183.080933 1.701 187.086258 1.721 189.10228 25.347 192.089386 1.941 201.046524 32.500999 208.11557 60.48 389.142426 19.046 END IONS BEGIN IONS TITLE=CCMSLIB00010138719 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138719 SCANS=8995 58.064869 100.0 58.06995 2.279 91.053955 2.357 95.048637 1.919 98.095718 1.754 105.033096 8.515 123.026115 2.584 135.026169 3.208 146.059937 4.901 149.716553 2.844 160.099533 13.396 163.057526 5.047 165.070053 27.454 165.072403 6.134 166.077744 49.832001 173.52388 3.592 173.52594 4.354 183.080933 1.701 187.086258 1.721 189.102173 24.648001 192.089386 1.941 201.046509 32.500999 208.115509 60.48 389.142456 19.046 END IONS BEGIN IONS TITLE=CCMSLIB00010138720 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138720 SCANS=8996 58.0648 50.054001 149.716644 7.721 189.101929 4.623 201.046478 5.541 208.115463 100.0 389.142883 6.796 END IONS BEGIN IONS TITLE=CCMSLIB00010138721 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138721 SCANS=8997 58.064831 60.666 91.053955 4.729 95.048637 3.851 105.033096 17.087 123.026054 5.185 135.026337 5.845 146.059937 9.836 149.716446 5.341 160.099533 26.882999 163.057739 3.239 165.070053 55.094002 166.077744 100.0 173.52594 8.737 183.080933 3.413 189.102203 17.802 192.089386 3.895 201.046631 15.45 389.14389 5.516 END IONS BEGIN IONS TITLE=CCMSLIB00010138722 PEPMASS=813.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ABT-737 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1 INCHI=InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 INCHIAUX=HPLNQCPCUACXLM-PGUFJCEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138722 SCANS=8998 58.064892 100.0 58.06995 2.279 98.095718 1.754 123.026199 1.886 135.026016 3.208 163.057465 5.047 165.072403 6.134 166.077744 8.048 173.52388 3.592 187.086258 1.721 189.102173 24.648001 201.046478 32.500999 208.11554 60.48 389.142212 19.046 END IONS BEGIN IONS TITLE=CCMSLIB00010138723 PEPMASS=258.108 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=MCE-DRUG NAME=benserazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1 INCHI=InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) INCHIAUX=BNQDCRGUHNALGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138723 SCANS=8999 40.018246 0.228 41.026066 0.296 42.033882 12.737 43.017891 3.377 43.029125 2.483 44.01313 0.695 44.049553 0.13 45.033524 0.857 45.044823 0.043 51.022964 0.133 53.002213 2.219 53.038574 0.684 54.010006 0.068 55.017845 4.692 55.029102 0.106 55.05418 0.302 55.934383 0.195 56.934795 0.076 56.9422 0.197 57.044712 6.964 57.942631 0.081 58.028713 0.558 59.023972 11.057 59.060368 0.215 60.041119 0.043 60.044357 43.088001 60.046711 0.192 60.049702 0.243 61.010624 0.073 61.039597 5.262 65.038506 33.931999 65.041168 0.135 65.044518 0.202 67.017845 0.097 67.029053 0.063 68.013023 2.034 68.997047 0.172 69.033501 0.058 70.028648 0.502 71.012695 1.105 71.951775 0.045 72.937065 0.37 73.028412 0.069 73.937492 0.123 74.071243 0.056 75.022896 0.086 77.038513 0.096 79.017784 0.056 79.021133 0.341 80.024506 0.117 83.049019 0.171 85.019386 0.042 85.03051 0.097 85.033279 0.141 85.036377 0.414 85.039566 100.0 85.041931 1.496 85.045471 0.461 85.048752 0.529 85.051361 0.279 85.055145 0.098 85.060661 0.041 86.071175 0.046 92.025665 0.046 93.033401 2.878 95.049072 0.09 101.949791 0.136 102.929825 0.045 103.042519 0.095 103.046104 0.087 103.050087 26.284 103.053322 0.26 103.056664 0.309 103.062492 0.3 103.066078 0.221 111.043938 5.519 120.056213 0.376 120.07663 72.876999 120.085022 0.895 120.092606 0.65 120.096764 0.637 120.102783 0.261 121.02832 8.317 121.030525 0.116 121.0336 0.063 121.036972 0.097 132.076691 0.901 134.956039 0.531 135.956345 0.327 135.959534 0.285 139.013519 0.158 139.038925 58.661999 139.041458 0.086 139.045151 0.457 139.048798 0.544 139.058853 0.232 139.06395 0.257 149.716263 0.158 150.951035 0.2 151.951233 0.129 151.954514 0.075 153.966919 0.047 171.065399 0.099 173.52243 0.07 173.525009 0.087 178.946442 0.147 179.94841 0.276 197.958893 0.169 241.081467 0.109 258.105347 0.115 END IONS BEGIN IONS TITLE=CCMSLIB00010138724 PEPMASS=258.108 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=MCE-DRUG NAME=benserazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1 INCHI=InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) INCHIAUX=BNQDCRGUHNALGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138724 SCANS=9000 42.033752 1.997 43.017765 0.94 43.028976 0.456 44.013012 0.233 45.033394 0.376 53.002125 0.171 53.038452 0.278 55.017677 1.042 55.054085 0.24 57.044563 3.157 58.028515 0.265 59.023819 3.299 60.04422 14.993 60.049702 0.333 61.039444 2.978 65.038368 13.95 65.044518 0.277 68.012833 0.815 70.028481 0.369 71.012543 0.653 79.021095 0.233 83.048897 0.235 85.032806 0.193 85.039406 41.960999 85.045303 0.633 85.048645 0.725 85.051361 0.383 85.054619 0.134 93.033249 2.208 95.049034 0.124 103.042519 0.13 103.049995 36.066002 103.057076 0.425 103.062492 0.412 103.066078 0.304 111.043854 7.573 120.056213 0.516 120.07663 100.0 120.085022 1.229 120.092606 0.892 120.096764 0.875 120.102783 0.358 121.028198 9.368 121.036972 0.133 132.076691 1.237 134.955688 0.134 139.013519 0.216 139.038864 40.425999 139.048782 0.746 139.058853 0.318 139.06395 0.352 171.065399 0.136 178.946442 0.201 179.94841 0.379 197.958893 0.232 241.081467 0.149 258.105347 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010138725 PEPMASS=258.108 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=MCE-DRUG NAME=benserazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1 INCHI=InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) INCHIAUX=BNQDCRGUHNALGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138725 SCANS=9001 55.017849 0.231 57.044582 0.792 59.02401 0.308 60.044243 3.359 61.039463 1.287 85.039413 52.707001 85.045212 0.792 85.048676 0.783 85.051369 0.505 103.04998 54.200001 103.057098 0.638 103.062492 0.619 103.065918 0.457 120.056168 0.475 120.076614 100.0 120.085022 1.846 120.092514 0.986 120.09671 0.826 120.102531 0.333 132.07663 1.309 139.01355 0.26 139.038879 51.105 139.063889 0.387 171.065399 0.205 179.948105 0.241 197.958893 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010138726 PEPMASS=258.108 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=MCE-DRUG NAME=benserazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1 INCHI=InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) INCHIAUX=BNQDCRGUHNALGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138726 SCANS=9002 42.033752 4.76 43.017765 2.24 43.028976 1.087 44.013012 0.554 45.033394 0.895 53.002125 0.407 53.038452 0.663 55.017651 2.483 55.054085 0.573 57.044559 7.525 58.028515 0.632 59.023808 7.861 60.044205 35.730999 60.047722 0.773 60.049702 0.794 61.039429 7.098 65.038368 33.245998 65.044518 0.66 68.012833 1.943 70.028481 0.879 71.012543 1.557 79.021095 0.556 83.048897 0.559 85.032806 0.46 85.039383 100.0 85.045433 1.509 85.048645 1.728 85.051315 0.914 85.054619 0.319 93.033249 5.262 95.049034 0.296 103.042519 0.31 103.049965 7.775 111.043854 18.048 120.076645 0.546 121.028198 22.323999 121.036972 0.317 134.955688 0.32 139.013504 0.515 139.038818 96.342003 139.048782 1.778 139.058853 0.758 139.06395 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010138727 PEPMASS=258.108 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=MCE-DRUG NAME=benserazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1 INCHI=InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) INCHIAUX=BNQDCRGUHNALGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138727 SCANS=9003 57.044598 0.267 60.04435 1.314 61.039501 0.544 85.039436 23.819 85.045219 0.357 85.048592 0.299 85.051422 0.237 103.050018 31.112 103.057037 0.321 103.066254 0.272 120.056236 0.516 120.076637 100.0 120.092667 0.892 120.096802 0.875 120.102943 0.358 132.076736 1.237 139.03894 26.74 139.064041 0.205 178.946442 0.201 179.948532 0.379 241.081467 0.149 258.105347 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010138728 PEPMASS=271.111 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=MCE-DRUG NAME=tolbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138728 SCANS=9004 41.038578 2.401 50.015156 0.274 51.022957 2.579 57.069744 18.329 60.044315 1.153 61.010468 1.049 62.015068 0.466 62.018284 1.475 63.022907 2.315 65.038536 51.669998 65.040565 0.353 66.046379 0.548 67.054192 0.277 74.096252 100.0 74.100815 2.075 74.10376 1.548 74.105934 1.152 79.020927 0.715 79.054108 0.402 79.97998 0.557 81.069839 0.589 91.054146 81.028999 91.056984 1.133 91.060043 1.057 93.069359 0.646 94.041245 1.878 106.065102 0.44 107.049072 0.441 109.064697 41.671001 109.071899 0.618 119.060287 27.202 119.070602 0.541 132.076584 0.668 149.715302 0.928 149.717545 0.545 154.031891 1.147 155.016052 54.987 172.042694 37.584 172.055496 0.634 173.514786 0.558 173.522842 0.551 173.52536 0.569 173.531372 0.663 192.955368 0.679 210.96579 1.274 271.11145 23.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010138729 PEPMASS=271.111 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=MCE-DRUG NAME=tolbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138729 SCANS=9005 41.038498 2.401 57.069744 18.329 60.044315 1.153 61.010468 1.049 62.018284 1.475 65.038399 6.371 74.096252 100.0 74.100815 2.075 74.10376 1.548 74.105934 1.152 79.020927 0.715 79.97998 0.557 91.054001 77.182999 91.060043 1.057 93.069359 0.646 109.06459 36.108002 109.071899 0.618 119.060196 20.541 119.070602 0.541 132.076584 0.668 154.031891 1.147 155.016037 54.987 172.042694 37.584 172.055496 0.634 173.514786 0.558 173.52536 0.569 173.531372 0.663 192.955368 0.679 210.96579 1.274 271.11145 23.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010138730 PEPMASS=271.111 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=MCE-DRUG NAME=tolbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138730 SCANS=9006 41.038498 3.111 57.069725 23.747 60.044193 1.493 61.010468 1.359 62.018284 1.911 65.038399 8.255 74.096176 13.054 79.020927 0.926 79.97998 0.722 91.053986 100.0 91.060043 1.37 93.069359 0.837 109.064583 46.782001 109.071899 0.801 119.060204 26.613001 119.070602 0.7 155.016113 2.669 173.52536 0.737 END IONS BEGIN IONS TITLE=CCMSLIB00010138731 PEPMASS=271.111 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=MCE-DRUG NAME=tolbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138731 SCANS=9007 57.06987 4.484 60.044521 0.68 74.096344 100.0 74.100647 1.538 74.103951 1.309 74.106033 0.907 91.054428 1.589 109.06469 1.786 119.060135 1.07 132.076584 0.699 154.03186 1.011 155.016037 35.587002 172.042664 39.342999 172.055496 0.663 192.955368 0.711 210.966019 1.333 271.111298 24.136 END IONS BEGIN IONS TITLE=CCMSLIB00010138732 PEPMASS=271.111 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=MCE-DRUG NAME=tolbutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138732 SCANS=9008 57.069717 6.069 60.044323 1.046 74.096176 100.0 74.100929 2.075 74.1036 1.548 74.105858 1.152 91.054214 3.034 109.064606 5.274 119.060165 3.046 154.031906 1.147 155.016037 54.987 172.042725 34.096001 173.514786 0.558 173.531372 0.663 210.965515 1.047 271.111938 6.398 END IONS BEGIN IONS TITLE=CCMSLIB00010138733 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138733 SCANS=9009 56.049419 5.529 56.681675 0.513 56.685291 0.69 83.060295 0.138 149.706802 0.192 149.711105 0.167 149.715836 0.789 149.717911 0.494 149.721222 0.264 149.730301 0.162 173.517899 0.379 173.521088 0.465 173.523682 0.491 173.526718 0.438 173.533707 0.267 198.071381 0.323 208.055679 0.152 221.050903 0.113 223.066772 1.472 224.050735 0.271 224.074371 0.405 225.082397 0.724 236.087219 0.137 237.082291 0.156 238.06633 0.159 239.061127 0.169 241.077271 0.249 246.066208 0.233 248.118576 0.157 249.045929 1.5 250.077942 0.136 251.061615 0.962 252.069443 0.154 260.082123 0.161 263.061554 0.145 264.093018 0.178 264.106445 0.659 265.100861 0.184 267.05658 0.567 268.088348 2.06 274.097961 0.119 275.129608 1.13 276.056732 0.279 277.040955 0.505 278.108734 0.229 279.093048 0.25 279.116577 0.153 280.125336 1.252 292.088379 0.19 293.096069 0.145 294.067932 3.215 301.108978 4.164 304.088226 0.126 305.119751 0.229 306.104492 3.182 319.099182 0.113 322.122009 0.21 323.096222 0.322 323.130707 21.771999 329.104797 0.288 331.099426 0.634 332.083099 0.122 348.102722 0.661 349.009979 0.786 349.030823 0.62 349.071014 1.178 349.109772 100.0 349.134491 0.22 349.159882 0.234 349.190033 0.526 349.210205 0.698 510.154938 32.064999 END IONS BEGIN IONS TITLE=CCMSLIB00010138734 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138734 SCANS=9010 56.049316 3.334 56.681675 0.513 56.685291 0.69 173.517899 0.379 173.520966 0.465 173.523987 0.491 173.526947 0.438 173.533707 0.267 251.061935 0.513 264.10675 0.659 268.088776 0.866 275.129974 1.086 279.093048 0.25 280.125702 1.252 294.068268 3.215 301.109253 4.164 306.104645 3.182 323.096222 0.322 323.13089 21.771999 329.104797 0.288 331.100006 0.634 348.102722 0.661 349.009979 0.786 349.030823 0.62 349.071014 1.178 349.109985 100.0 349.159882 0.234 349.190033 0.526 349.210205 0.698 510.154938 32.064999 END IONS BEGIN IONS TITLE=CCMSLIB00010138735 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138735 SCANS=9011 56.049316 4.6 173.520966 0.641 251.061935 0.708 264.10675 0.909 268.088776 1.194 275.129974 1.498 279.093048 0.344 280.125702 1.727 294.068268 4.436 301.109253 5.745 306.104645 4.39 323.096222 0.444 323.131165 24.190001 329.104797 0.398 331.100006 0.875 348.102051 0.913 349.010864 0.771 349.032562 0.821 349.071014 1.625 349.110413 100.0 349.210724 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010138736 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138736 SCANS=9012 56.681675 1.599 56.685291 2.152 173.523987 1.532 173.533707 0.833 323.130615 2.793 349.109589 12.556 510.154968 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138737 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138737 SCANS=9013 173.517899 0.379 173.526947 0.438 323.130676 21.771999 348.10434 0.276 349.009369 0.786 349.029175 0.62 349.109711 100.0 349.159882 0.234 349.190033 0.526 349.20993 0.698 510.154205 1.651 END IONS BEGIN IONS TITLE=CCMSLIB00010138738 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138738 SCANS=9014 56.049332 4.6 173.519928 0.483 251.061935 0.708 264.10675 0.909 268.088776 1.194 275.129974 1.498 279.093048 0.344 280.125702 1.727 294.068329 4.436 301.109253 5.745 306.104858 4.39 323.096222 0.444 323.131287 24.190001 329.104797 0.398 331.100006 0.875 348.102051 0.913 349.010864 0.771 349.032562 0.821 349.071014 1.625 349.110504 100.0 349.210724 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010138739 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138739 SCANS=9015 56.681675 1.599 56.685291 2.152 173.523987 1.532 323.130615 2.793 349.109528 12.556 510.154877 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138740 PEPMASS=510.155 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=MCE-DRUG NAME=CG-806 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(-c2ccc(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c2C(=O)NC3)[nH]1 INCHI=InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37) INCHIAUX=BOLRZWTVMUHQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138740 SCANS=9016 173.526947 0.438 323.130707 21.771999 348.10434 0.276 349.009369 0.786 349.029175 0.62 349.109741 100.0 349.190033 0.526 349.20993 0.698 510.154205 1.651 END IONS BEGIN IONS TITLE=CCMSLIB00010138741 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138741 SCANS=9017 41.038654 0.411 42.033905 0.344 44.049572 0.05 50.015179 0.193 50.539955 0.042 51.022984 1.779 52.030823 0.168 53.038616 0.457 54.010063 0.037 54.033855 0.041 54.046452 0.046 55.054256 0.165 56.049492 0.888 62.015133 0.232 63.022949 1.654 64.030769 0.37 65.038589 9.17 65.040932 0.047 66.046394 0.257 67.041702 0.04 67.054276 0.042 68.0495 0.063 70.065193 0.029 74.015053 0.052 75.022942 0.102 76.018257 0.03 76.0308 0.093 77.038567 2.822 77.0411 0.027 78.033852 0.288 78.04641 1.082 79.041679 0.036 79.054207 1.502 80.049469 0.138 81.069832 5.182 81.072258 0.063 89.038589 5.759 89.041107 0.08 90.033859 0.04 90.046425 14.267 90.049118 0.23 90.052628 0.035 91.048927 0.031 91.054237 20.047001 91.0569 0.278 91.059937 0.046 92.049484 0.14 92.062065 2.596 93.05732 0.16 93.069916 0.452 94.041489 0.03 94.065117 0.607 95.049133 2.848 95.052681 0.027 96.044426 0.178 98.096397 10.309 98.100243 0.116 102.033852 0.055 102.046349 0.084 103.041725 0.146 103.054222 0.285 104.049492 0.269 104.062073 0.102 105.044724 0.423 105.057274 0.049 105.069931 0.334 106.065109 8.583 106.068413 0.088 106.070602 0.039 106.077713 0.039 107.072929 7.154 107.077194 0.06 108.057076 0.025 109.06488 0.191 110.060158 0.043 115.05423 1.375 116.049522 0.531 116.062042 0.529 117.05735 4.16 117.069878 0.314 118.057304 0.061 118.060249 0.181 118.065155 32.202 118.0672 0.394 118.070091 0.259 118.073982 0.061 119.06044 0.057 119.068031 0.04 119.072998 6.68 119.078041 0.056 120.044434 0.073 120.08078 0.674 121.08857 0.474 122.036263 0.083 122.096413 6.027 122.098755 0.08 122.101601 0.052 126.04641 0.083 127.054237 0.049 128.049423 0.043 128.062057 0.293 129.057327 0.033 129.069931 0.126 130.04007 0.047 130.065155 1.022 131.072968 0.632 132.080826 0.606 133.088699 4.571 134.074799 0.036 134.08017 0.038 134.087006 0.186 134.090378 0.554 134.096451 100.0 134.098801 0.397 134.101837 0.688 134.104324 0.385 134.106873 0.155 134.110916 0.04 134.11441 0.045 134.116455 0.025 134.119949 0.101 134.147888 0.025 135.099869 0.074 135.104294 0.067 136.111908 0.213 137.070938 0.228 142.065155 0.048 143.060562 0.021 143.072983 0.621 144.080811 2.931 145.06488 0.026 145.088623 1.79 146.096481 0.552 147.104279 0.503 148.111938 0.124 149.070999 0.108 149.70697 0.052 149.710251 0.041 149.712952 0.036 149.715744 0.162 149.717804 0.083 149.721512 0.069 149.727112 0.043 149.734741 0.027 157.088715 0.209 158.096481 0.866 159.104355 0.686 160.104156 0.063 160.112137 8.865 160.118301 0.046 161.119934 0.576 162.091415 0.075 171.104218 0.05 172.112274 0.438 173.120132 0.075 173.518234 0.083 173.521698 0.057 173.524872 0.095 173.526978 0.034 174.127686 0.102 179.118286 0.117 186.127884 0.166 187.135742 0.459 191.118011 0.165 202.115646 0.09 202.147919 0.156 202.150238 0.038 202.159256 20.636999 202.170258 0.097 202.173615 0.058 204.138626 0.055 217.134003 0.059 219.185577 0.058 221.165604 0.118 245.165497 0.25 259.18103 0.294 301.228333 2.741 422.317261 0.911 END IONS BEGIN IONS TITLE=CCMSLIB00010138742 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138742 SCANS=9018 56.04932 0.893 79.054031 1.432 81.069641 13.391 94.064857 0.835 98.096321 30.486 98.102066 0.459 107.072693 1.05 120.080528 0.578 121.088387 1.548 122.096375 4.83 134.096329 89.453003 134.106308 1.159 134.120026 0.753 136.111526 0.747 137.070908 1.708 144.080627 0.508 147.104233 1.441 148.111603 0.52 160.112152 3.774 161.119675 0.419 173.518234 0.623 173.522491 0.692 173.525848 0.701 174.127625 0.763 179.118408 0.875 187.135742 1.007 191.117996 0.523 202.115646 0.677 202.159348 100.0 219.185577 0.433 221.165604 0.883 245.165497 1.87 259.181152 2.197 301.228424 20.502001 422.317261 6.815 END IONS BEGIN IONS TITLE=CCMSLIB00010138743 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138743 SCANS=9019 56.04932 0.998 79.054031 1.601 81.069611 14.97 94.064857 0.934 98.096176 23.405001 107.072693 1.174 120.080528 0.646 121.088387 1.731 122.096222 4.612 134.096237 100.0 134.106308 1.296 134.120026 0.842 136.111526 0.835 137.070908 1.909 144.080627 0.568 147.104233 1.611 148.111603 0.581 160.112076 4.219 161.119675 0.469 173.518036 0.697 174.127625 0.853 187.135742 1.125 202.159271 8.231 END IONS BEGIN IONS TITLE=CCMSLIB00010138744 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138744 SCANS=9020 81.069862 1.943 98.096397 32.273998 98.102066 0.486 122.096443 5.113 134.096542 29.992001 160.112595 0.691 173.518478 0.528 179.118408 0.926 191.117996 0.553 202.115677 0.716 202.159393 100.0 221.165833 0.8 245.165283 1.356 259.181061 2.326 301.228546 11.861 END IONS BEGIN IONS TITLE=CCMSLIB00010138745 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138745 SCANS=9021 98.096382 10.352 122.096474 3.036 134.096603 5.961 173.522491 0.692 173.525848 0.701 202.115616 0.637 202.159317 100.0 219.185577 0.433 221.165405 0.883 245.165634 1.87 259.181519 0.561 301.228363 20.502001 422.317261 6.815 END IONS BEGIN IONS TITLE=CCMSLIB00010138746 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138746 SCANS=9022 56.04932 0.998 79.054031 1.601 81.069603 14.97 94.064857 0.934 98.096169 23.405001 107.072693 1.174 120.080528 0.646 121.088356 1.731 122.09626 4.612 134.096237 100.0 134.10643 1.296 134.120026 0.842 136.111526 0.835 137.070877 1.909 144.080627 0.568 147.104172 1.611 148.111603 0.581 160.112091 4.219 161.119675 0.469 173.517883 0.697 174.127625 0.853 187.135742 1.125 202.159302 8.231 END IONS BEGIN IONS TITLE=CCMSLIB00010138747 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138747 SCANS=9023 81.069939 1.943 98.096497 32.273998 98.102066 0.486 122.096519 5.113 134.096634 29.992001 160.112595 0.691 173.518555 0.516 179.118408 0.926 191.117996 0.553 202.115677 0.716 202.159454 100.0 221.165833 0.8 245.165543 1.356 259.181061 2.326 301.228516 11.861 END IONS BEGIN IONS TITLE=CCMSLIB00010138748 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nevanimibe [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138748 SCANS=9024 98.096443 10.352 122.096504 3.036 134.096664 5.961 173.522491 0.692 202.115616 0.637 202.159332 100.0 219.185577 0.433 221.165405 0.883 245.165466 1.87 259.181519 0.561 301.228333 20.502001 422.317078 6.815 END IONS BEGIN IONS TITLE=CCMSLIB00010138752 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138752 SCANS=9028 41.026146 0.13 42.03389 0.138 43.017914 0.755 44.049568 0.994 45.033558 1.012 50.015156 0.321 51.022976 4.917 52.018211 0.187 52.030811 0.136 53.038654 0.315 54.033882 0.15 56.049515 20.254 56.052849 0.32 57.013523 0.561 57.057381 0.126 59.02916 0.137 60.044395 0.593 62.015125 1.038 63.022934 5.731 64.018158 0.253 65.026016 0.351 65.038574 1.902 70.021347 0.19 71.029137 0.797 72.044312 0.374 74.015076 0.695 74.060173 0.322 75.022926 9.556 76.018143 0.658 76.030739 0.252 77.002159 0.163 77.038574 3.283 78.033829 0.898 79.029076 0.467 79.041626 0.227 80.025658 0.24 80.049431 0.171 81.013496 0.547 81.044762 0.142 82.021332 3.769 83.029144 1.866 84.036987 0.187 84.044418 0.456 85.052277 0.446 86.015053 0.169 86.060089 0.207 87.022911 0.596 88.018181 0.385 88.030731 1.45 89.026009 1.046 89.038559 7.013 90.033821 0.37 90.04641 0.289 91.054245 6.405 92.04953 0.145 94.021317 0.327 95.029182 0.632 95.049156 3.242 96.036972 0.742 96.044418 0.699 97.044838 3.021 98.015068 0.482 98.04007 0.948 98.060097 0.922 99.022903 0.857 100.018143 0.312 100.030754 0.385 101.038597 7.021 102.033852 0.692 102.046417 0.754 103.054222 0.429 104.049492 3.106 105.044754 1.652 106.06514 0.308 107.029144 13.31 107.036575 1.474 108.024406 1.868 108.036957 8.842 109.030174 0.124 109.032265 6.188 109.042686 0.136 109.044815 4.567 110.040077 0.52 111.047905 0.436 113.039322 1.801 114.033997 1.217 114.046387 1.056 115.041656 1.511 115.05423 14.009 115.056244 0.187 116.049484 5.057 116.070854 0.234 117.044792 0.425 117.057281 0.593 118.065178 0.185 119.029022 0.145 119.049187 11.545 119.051323 0.166 120.036972 3.111 120.044373 0.547 121.032188 0.3 121.044815 2.131 122.014969 0.153 122.040062 4.123 123.02282 0.128 123.035332 1.163 123.047844 0.569 124.055763 7.517 125.038567 1.187 125.05101 0.347 126.03392 0.706 126.046387 0.675 127.041649 1.005 127.054253 0.623 128.049515 16.934999 128.051758 0.195 128.062103 0.229 129.044769 11.553 129.046921 0.158 129.057327 0.774 129.069931 0.17 130.040009 0.685 130.065125 0.527 131.029266 0.222 131.049149 0.428 131.06041 1.48 132.056961 0.23 132.068237 0.354 132.080811 0.314 133.04483 0.995 133.0522 0.327 133.076553 0.369 134.040085 1.537 134.052643 0.181 134.060104 1.754 135.041855 0.139 135.047913 27.075001 135.050079 0.226 135.054611 0.219 135.060486 1.024 136.043213 2.531 136.055801 3.774 137.051025 2.94 137.063629 2.375 138.058884 3.859 138.071381 0.597 139.04184 0.149 139.054245 0.554 139.066681 0.643 140.049515 3.176 141.057327 2.248 142.052597 0.956 142.065186 4.138 143.049118 0.321 143.060471 1.633 143.073044 0.158 144.044449 0.392 144.080978 0.62 145.044815 0.35 145.064926 0.667 145.076111 0.217 146.0401 3.86 146.052719 0.264 146.060104 1.108 147.035339 0.187 147.047897 6.193 147.060455 0.469 147.080414 0.479 147.091705 1.29 148.042999 0.132 148.048752 0.52 148.055725 100.0 148.058533 1.263 148.062668 0.818 148.066696 0.148 148.06955 0.208 149.05098 4.538 149.059052 0.239 149.063675 4.519 149.713699 0.246 149.715912 0.784 150.046478 0.379 150.058838 1.496 150.071442 1.676 151.05954 0.269 151.066681 37.652 151.073837 0.223 151.079926 0.204 152.050156 0.953 152.062103 0.419 152.074478 1.976 153.044693 0.243 153.057724 0.415 153.082367 2.979 154.040024 0.81 154.065186 4.419 155.060364 1.759 156.068268 1.192 156.080795 0.261 157.044907 0.17 157.076218 0.523 158.0401 0.52 159.047714 0.119 159.091843 0.441 160.055771 1.368 160.075836 0.221 161.050964 0.459 161.06366 3.979 162.046219 0.239 162.058914 2.286 162.071472 19.816 162.0793 0.128 163.05101 0.235 163.055435 0.453 163.066727 36.006001 163.07489 0.267 163.079224 1.455 164.050568 0.744 164.074539 0.677 164.08725 0.623 165.082504 5.312 166.052704 0.268 166.065277 0.458 166.090042 0.35 167.060547 0.743 167.073059 0.439 167.098114 0.602 168.06839 3.605 168.080948 0.278 169.067719 0.165 169.076172 24.84 169.092773 0.202 170.060165 0.21 170.084167 0.746 171.047989 0.138 171.091904 1.252 172.055878 3.979 173.051147 2.255 173.063629 0.581 173.518723 0.337 173.522202 0.359 173.524536 0.375 173.529739 0.415 174.050034 0.126 174.058945 17.973 174.071564 0.301 175.066879 0.62 175.079483 0.165 176.074707 0.94 177.046097 0.63 177.082581 2.765 177.099442 0.208 178.090302 0.417 179.037918 0.123 179.06105 0.591 179.098206 1.702 181.076294 0.198 181.090164 1.644 185.107697 0.84 186.05899 0.278 187.066849 5.491 188.074554 2.994 188.087173 0.743 188.106995 0.197 189.046143 0.266 189.082413 59.449001 189.092606 0.437 189.095215 0.214 189.102188 0.787 190.09024 1.92 190.102722 0.655 191.098083 5.554 191.116318 0.27 192.083649 0.223 192.106049 0.419 193.075912 0.134 194.085236 0.404 194.097656 0.261 195.056915 0.671 195.092972 43.776001 195.103592 0.289 196.10083 2.982 197.072281 1.375 197.108139 1.797 199.066879 0.224 201.082581 0.304 203.098373 0.203 203.118164 0.284 205.077759 0.319 205.113708 0.375 206.086029 0.206 207.094681 0.213 209.086502 0.244 209.108932 4.524 215.118393 2.715 217.114227 0.986 221.109238 0.693 222.104034 0.798 223.08873 0.386 223.124847 1.24 234.10408 0.405 234.14032 0.139 235.087891 0.29 235.110382 0.224 235.124435 32.659 235.138168 0.21 238.099014 0.504 241.098755 2.847 249.127411 0.467 250.099426 0.645 251.107056 0.207 252.115051 1.539 278.130127 0.449 294.161926 0.947 296.141022 10.765 338.151428 29.645 END IONS BEGIN IONS TITLE=CCMSLIB00010138753 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138753 SCANS=9029 43.017914 2.546 44.049568 3.352 45.03355 3.412 56.049515 68.32 56.052849 1.078 60.044395 1.999 72.044312 1.262 74.060173 1.085 84.044418 1.539 85.052277 1.504 86.060112 0.699 98.060097 3.111 106.06514 1.038 111.047882 1.406 115.054207 1.518 116.070854 0.79 117.057137 1.231 123.047745 1.921 124.05584 3.726 125.050903 1.17 130.064987 1.594 131.049149 1.443 131.060272 1.655 132.080811 1.059 133.076553 1.244 134.060379 1.508 135.047974 15.487 136.055878 7.372 137.050995 3.85 137.063629 8.013 138.059204 1.123 138.071381 2.014 139.066711 2.168 142.065201 2.483 143.060593 1.5 144.080994 2.092 146.0401 0.976 148.055847 43.862 148.06955 0.701 149.050903 7.615 149.063766 15.244 150.058762 2.27 150.071457 5.653 151.066711 15.732 151.079926 0.688 152.074509 6.666 153.082367 10.048 154.065475 1.069 156.068359 2.33 157.076324 1.765 159.091843 1.489 161.050674 1.105 161.063904 2.161 162.071548 14.586 163.05101 0.793 163.066742 24.402 163.079147 1.514 164.074432 2.012 165.08252 17.917999 166.090042 1.18 167.098114 2.031 169.076324 16.039 169.092773 0.683 170.084274 2.518 171.091949 4.225 172.056 3.63 173.518723 1.137 173.522186 1.209 173.529739 1.401 174.059052 14.579 174.071945 1.015 175.067062 2.093 176.074722 3.172 177.046097 1.989 177.082581 9.326 177.099442 0.701 178.090302 1.408 179.061447 1.995 179.098206 5.742 181.090164 5.544 185.107697 2.835 187.066956 3.69 188.074188 1.241 189.082596 20.593 190.090225 6.477 191.098145 18.733999 191.116318 0.91 192.083649 0.753 192.106201 1.412 195.057068 2.264 195.093079 38.541 196.100983 8.55 197.072281 4.637 197.108429 6.062 203.098373 0.685 203.118164 0.957 205.077759 1.074 205.113708 1.266 206.086411 0.694 207.094681 0.718 209.086502 0.824 209.108932 15.259 215.118469 9.157 217.114334 3.327 221.109238 2.338 222.104034 2.693 223.08873 1.303 223.124847 4.183 235.124527 24.669001 238.099014 1.7 241.098755 9.603 249.127411 1.575 250.099426 2.175 251.107056 0.698 252.115051 5.19 278.130127 1.516 294.161926 3.193 296.141022 36.313999 338.151428 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138754 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138754 SCANS=9030 43.017887 3.727 44.049515 4.208 45.033527 4.994 56.049473 100.0 60.044357 2.926 84.044319 2.252 85.052116 2.06 98.060081 1.852 106.065109 1.519 111.047882 2.058 115.054207 2.222 117.057137 1.802 123.047745 2.811 124.055809 5.454 125.050903 1.712 130.064987 2.333 131.060516 2.423 133.076553 1.821 134.060379 2.207 135.047928 22.667999 136.055832 10.791 137.051041 5.635 137.063599 11.728 138.059204 1.644 138.071381 2.948 139.066742 3.173 142.065201 3.634 143.060593 2.196 144.080994 3.062 146.0401 1.428 148.055801 64.200996 149.050888 11.145 149.063736 22.313 150.058548 3.322 150.071457 8.275 151.066681 23.028 152.074509 9.757 153.082321 14.707 154.065475 1.565 156.068359 3.41 157.076202 2.583 159.091751 2.179 161.05072 1.617 161.063904 3.163 162.071594 21.349001 163.066666 35.717999 163.079147 2.216 164.074371 2.944 165.082489 26.226 166.090042 1.727 167.097992 2.972 169.076279 23.476 170.084244 2.398 171.091843 6.143 172.055939 5.313 173.518723 1.664 174.059006 21.339001 174.071945 1.485 175.067017 3.063 176.074692 4.643 177.046173 1.512 177.08255 13.65 178.090302 2.061 179.061447 2.92 179.098267 8.405 181.090118 6.685 185.107605 2.904 187.066879 5.401 188.073715 1.817 189.082581 15.687 190.090179 5.525 191.098114 25.931999 195.093094 23.674 196.101013 7.195 197.072098 3.071 197.108536 4.428 209.108917 8.801 215.118332 5.649 217.11438 1.814 223.125122 2.453 235.124466 5.765 241.09935 1.556 252.115189 2.503 END IONS BEGIN IONS TITLE=CCMSLIB00010138755 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138755 SCANS=9031 56.049465 4.155 173.529739 1.401 189.082458 1.92 195.093018 11.249 196.101303 1.086 197.108368 1.185 209.108688 2.243 215.118729 2.297 235.124451 14.719 241.098434 4.227 294.161285 3.193 296.140991 36.313999 338.151398 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138756 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138756 SCANS=9032 43.017979 1.932 44.049614 5.814 45.033596 3.111 56.049568 100.0 56.052849 1.869 60.044437 2.987 72.044312 2.189 74.060173 1.882 84.044533 2.253 85.052422 2.608 86.060112 1.213 98.060104 5.395 106.065178 1.73 116.070854 1.37 124.05587 5.393 131.049149 2.502 131.059784 1.484 132.080811 1.837 135.048126 7.679 136.056015 4.177 137.050842 1.905 137.063736 4.301 139.06662 1.539 148.055939 35.741001 148.06955 1.216 149.050934 7.023 149.063797 20.989 150.059311 1.464 150.071442 5.795 151.066772 15.481 151.079926 1.193 152.074493 7.434 153.082458 8.763 157.076492 2.122 159.09201 1.591 161.050629 1.4 162.071487 16.99 163.05101 1.376 163.066818 38.439999 164.074539 2.353 165.082581 18.275999 167.098267 2.815 169.076385 25.02 169.092773 1.184 170.08429 4.366 171.092056 7.327 172.056061 5.482 173.522186 2.097 174.059113 14.292 175.06723 1.185 176.074753 3.265 177.046066 3.449 177.082626 15.079 177.099442 1.216 179.098129 8.149 181.090195 9.615 185.107773 4.917 187.067032 5.368 188.074799 1.667 189.082626 35.715 190.090256 11.232 191.098175 32.490002 191.116318 1.578 192.083649 1.306 192.106201 2.449 195.057068 3.926 195.093094 66.841003 196.100937 14.829 197.072357 8.042 197.108398 10.512 203.098373 1.189 203.118164 1.659 205.077759 1.863 205.113708 2.195 206.086411 1.204 207.094681 1.246 209.086502 1.429 209.108978 26.462999 215.118454 15.881 217.114319 5.771 221.109238 4.055 222.104034 4.67 223.08873 2.261 223.124741 7.254 235.124573 42.783001 238.099014 2.949 241.098831 16.655001 249.127411 2.732 250.099426 3.773 251.107056 1.21 252.115005 9.001 278.130127 2.629 294.163086 3.008 296.141144 19.299 338.15152 4.061 END IONS BEGIN IONS TITLE=CCMSLIB00010138757 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138757 SCANS=9033 43.017887 3.727 44.049515 4.208 45.033527 4.994 56.049473 100.0 60.044357 2.926 84.044319 2.252 85.052116 2.06 98.060081 1.852 106.065109 1.519 111.047882 2.058 115.054207 2.222 117.057137 1.802 123.047745 2.811 124.055809 5.454 125.050903 1.712 130.064987 2.333 131.060516 2.423 133.076553 1.821 134.060379 2.207 135.047928 22.667999 136.055832 10.791 137.051041 5.635 137.063599 11.728 138.059204 1.644 138.071381 2.948 139.066742 3.173 142.065201 3.634 143.060593 2.196 144.080994 3.062 146.0401 1.428 148.055801 64.200996 149.050888 11.145 149.063736 22.313 150.058548 3.322 150.071457 8.275 151.066681 23.028 152.074509 9.757 153.082321 14.707 154.065475 1.565 156.068359 3.41 157.076202 2.583 159.091751 2.179 161.05072 1.617 161.063904 3.163 162.071594 21.349001 163.066666 35.717999 163.079147 2.216 164.074371 2.944 165.082489 26.226 166.090042 1.727 167.097992 2.972 169.076279 23.476 170.084244 2.398 171.091843 6.143 172.055939 5.313 174.059006 21.339001 174.071945 1.485 175.067017 3.063 176.074692 4.643 177.046173 1.512 177.08255 13.65 178.090302 2.061 179.061447 2.92 179.098267 8.405 181.090118 6.685 185.107605 2.904 187.066879 5.401 188.073715 1.817 189.082581 15.687 190.090179 5.525 191.098114 25.931999 195.093094 23.674 196.101013 7.195 197.072098 3.071 197.108536 4.428 209.108917 8.801 215.118332 5.649 217.11438 1.814 223.125122 2.453 235.124466 5.765 241.09935 1.556 252.115189 2.503 END IONS BEGIN IONS TITLE=CCMSLIB00010138758 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138758 SCANS=9034 56.049465 4.155 189.082458 1.92 195.093018 11.249 196.101303 1.086 197.108368 1.185 209.108688 2.243 215.118729 2.297 235.124451 14.719 241.098434 4.227 294.161285 3.193 296.141022 36.313999 338.151398 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138759 PEPMASS=338.151 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=MCE-DRUG NAME=linezolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 INCHIAUX=TYZROVQLWOKYKF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138759 SCANS=9035 43.017979 1.932 44.049614 5.814 45.033596 3.111 56.049568 100.0 56.051983 1.788 56.052849 1.869 60.044437 2.987 72.044312 2.189 74.060173 1.882 84.044533 2.253 85.052422 2.608 86.060112 1.213 98.060104 5.395 106.065178 1.73 116.070854 1.37 124.05587 5.393 131.049149 2.502 131.059784 1.484 132.080811 1.837 135.048126 7.679 136.056015 4.177 137.050842 1.905 137.063736 4.301 139.06662 1.539 148.055939 35.741001 148.06955 1.216 149.050934 7.023 149.063797 20.989 150.059311 1.464 150.071442 5.795 151.066772 15.481 151.079926 1.193 152.074493 7.434 153.082458 8.763 157.076492 2.122 159.09201 1.591 161.050629 1.4 162.071487 16.99 163.05101 1.376 163.066818 38.439999 164.074539 2.353 165.082581 18.275999 167.098267 2.815 169.076385 25.02 169.092773 1.184 170.08429 4.366 171.092056 7.327 172.056061 5.482 173.52298 2.097 174.059113 14.292 175.06723 1.185 176.074753 3.265 177.046066 3.449 177.082626 15.079 177.099442 1.216 179.098129 8.149 181.090195 9.615 185.107773 4.917 187.067032 5.368 188.074799 1.667 189.082626 35.715 190.090256 11.232 191.098175 32.490002 191.116318 1.578 192.083649 1.306 192.106201 2.449 195.057068 3.926 195.093094 66.841003 196.100937 14.829 197.072357 8.042 197.108398 10.512 203.098373 1.189 203.118164 1.659 205.077759 1.863 205.113708 2.195 206.086411 1.204 207.094681 1.246 209.086502 1.429 209.108978 26.462999 215.118454 15.881 217.114319 5.771 221.109238 4.055 222.104034 4.67 223.08873 2.261 223.124741 7.254 235.124573 42.783001 238.099014 2.949 241.098831 16.655001 249.127411 2.732 250.099426 3.773 251.107056 1.21 252.115005 9.001 278.130127 2.629 294.163086 3.008 296.141144 19.299 338.15152 4.061 END IONS BEGIN IONS TITLE=CCMSLIB00010138760 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138760 SCANS=9036 50.015156 1.531 51.022961 3.086 58.028469 1.646 62.015129 2.635 63.022945 21.181999 64.030769 4.36 74.015114 1.051 75.022934 1.485 85.028084 15.053 89.038582 48.341999 90.046394 58.066002 148.061691 2.094 149.702148 0.896 149.71524 4.76 149.717865 3.004 149.728287 1.026 160.060333 2.95 173.515259 1.692 173.518143 2.323 173.521637 1.804 173.523926 2.967 173.530029 2.169 216.951233 100.0 225.100769 2.705 352.005646 22.747999 511.060822 3.223 END IONS BEGIN IONS TITLE=CCMSLIB00010138761 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138761 SCANS=9037 58.028469 1.646 85.028084 15.053 90.046059 4.311 148.061691 2.094 160.060333 2.95 173.515259 1.692 173.518143 2.323 173.52327 2.947 173.530029 2.169 216.951248 100.0 225.100769 2.705 352.006134 19.634001 511.060822 3.223 END IONS BEGIN IONS TITLE=CCMSLIB00010138762 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138762 SCANS=9038 58.028469 1.646 85.028091 15.053 90.046059 4.311 148.061691 2.094 173.518402 2.306 173.52327 2.947 216.951263 100.0 225.100769 2.705 352.006622 5.994 END IONS BEGIN IONS TITLE=CCMSLIB00010138763 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138763 SCANS=9039 85.028053 33.491001 160.060333 15.026 173.517502 11.245 173.530029 11.047 216.951111 16.745001 352.005768 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138764 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138764 SCANS=9040 173.515259 19.173 173.518494 26.323 352.006592 100.0 511.060822 36.523998 END IONS BEGIN IONS TITLE=CCMSLIB00010138765 PEPMASS=511.059 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=MCE-DRUG NAME=IB-MECA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 INCHIAUX=HUJXGQILHAUCCV-MOROJQBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138765 SCANS=9041 85.028214 16.622 173.518402 16.552999 216.951324 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138773 PEPMASS=196.118 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=MCE-DRUG NAME=meglumine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 INCHIAUX=MBBZMMPHUWSWHV-BDVNFPICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138773 SCANS=9049 41.038609 0.862 42.033855 2.529 42.035862 0.079 43.017857 7.021 43.019985 0.245 43.04166 1.234 43.043892 0.068 43.054249 0.185 44.046925 0.266 44.049503 37.669998 44.05204 1.312 44.056572 0.089 44.52573 0.058 45.033516 7.756 45.035728 0.241 49.027966 0.229 49.030861 0.2 53.013496 0.056 53.038548 1.032 55.017857 1.358 55.054211 2.59 55.058765 0.057 56.046448 0.057 56.049458 2.287 56.964729 0.423 57.033485 5.223 57.036236 0.084 57.038433 0.107 57.05724 0.33 58.028732 0.324 58.06126 0.071 58.065136 16.233 58.067982 0.269 58.070278 0.269 58.073956 0.057 59.036518 0.157 59.049137 0.245 60.044373 0.068 61.024288 0.057 61.028381 10.592 61.03434 0.237 62.989861 0.333 63.997646 0.304 65.038498 0.31 67.041527 0.406 67.054176 0.495 67.993004 0.214 68.049385 0.586 69.033463 8.408 69.037216 0.119 69.040062 0.113 69.486565 0.117 70.065086 5.773 70.069122 0.075 70.071861 0.087 71.012634 0.131 71.044876 0.051 71.049118 0.969 72.04438 0.312 72.080734 0.35 73.028366 3.105 73.05204 0.101 74.060043 9.161 74.064789 0.087 74.067474 0.099 74.069817 0.077 74.975189 0.084 75.04406 0.454 76.998177 3.137 77.005959 0.056 77.987854 0.043 78.491692 0.329 79.021103 0.348 79.054192 0.174 80.049385 0.267 81.033501 1.195 81.057228 0.493 82.065117 2.372 83.049156 4.024 83.07309 0.084 84.044395 0.192 84.080772 0.518 85.028412 4.156 85.034775 0.058 85.052032 0.06 86.003464 5.497 86.009125 0.095 86.012856 0.092 86.060043 1.166 86.993095 0.151 87.044075 0.776 87.497002 0.438 88.075768 0.344 88.506332 0.074 90.483086 0.217 91.039101 0.157 93.033653 0.047 94.065147 0.953 95.008736 1.665 95.049217 0.082 95.072853 0.073 95.998352 0.053 96.044495 0.065 96.080765 1.579 96.502266 0.277 97.511444 0.104 97.995117 0.143 98.052841 0.056 98.060112 1.416 98.984573 0.057 99.044121 0.76 99.067886 0.319 99.488274 2.752 100.07576 0.998 101.059959 0.079 103.039055 2.058 104.014 0.379 104.070732 0.404 106.065361 0.061 106.516663 0.084 107.000122 1.514 107.008575 0.063 107.989418 0.089 108.493561 4.389 108.502251 0.058 109.052338 0.045 110.060051 0.093 110.996445 0.058 111.044197 2.013 111.067955 0.065 112.075783 0.605 114.054955 0.107 114.091545 0.217 116.005417 5.376 116.070709 0.765 117.054626 0.147 117.49884 0.232 120.001579 0.103 124.065575 0.055 124.075836 1.561 125.010643 0.801 127.513306 0.342 129.054749 2.133 129.490433 0.069 130.086426 0.529 134.081329 0.155 137.001984 0.618 138.495514 0.364 142.086502 1.614 145.073792 0.047 146.007172 4.276 147.065399 0.237 149.71286 0.025 149.715271 0.076 154.947693 0.058 157.515045 0.278 160.097076 2.993 165.076477 0.149 173.523651 0.045 178.070908 0.216 178.078522 0.117 178.107788 29.044001 178.137131 0.163 178.144547 0.214 178.154648 0.074 196.075897 0.676 196.084396 0.62 196.11821 100.0 196.151794 0.41 196.160934 0.714 196.172821 0.26 196.184769 0.14 196.19632 0.098 196.208359 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010138774 PEPMASS=196.118 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=MCE-DRUG NAME=meglumine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 INCHIAUX=MBBZMMPHUWSWHV-BDVNFPICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138774 SCANS=9050 41.038609 0.862 42.033855 2.529 42.035862 0.079 43.017857 7.021 43.019985 0.245 43.04166 1.234 43.043892 0.068 43.054249 0.185 44.046925 0.266 44.049503 37.669998 44.05204 1.312 44.053986 0.369 44.056572 0.089 44.52573 0.058 45.033516 7.756 45.035728 0.241 49.027966 0.229 49.030861 0.2 53.013496 0.056 53.038548 1.032 55.017857 1.358 55.054211 2.59 55.058765 0.057 56.046448 0.057 56.049458 2.287 56.964695 0.389 57.033485 5.223 57.036236 0.084 57.038433 0.107 57.05724 0.33 58.028732 0.324 58.06126 0.071 58.065136 16.233 58.067982 0.269 58.070278 0.269 58.073956 0.057 59.036518 0.157 59.049137 0.245 60.044373 0.068 61.024288 0.057 61.028381 10.592 61.03434 0.237 63.997578 0.143 65.038498 0.31 67.041527 0.406 67.054176 0.495 67.993004 0.214 68.049385 0.586 69.033463 8.408 69.037216 0.119 69.040062 0.113 69.486565 0.117 70.065086 5.773 70.069122 0.075 70.071861 0.087 71.012634 0.131 71.044876 0.051 71.049118 0.969 72.04438 0.312 72.080742 0.35 73.028366 3.105 73.05204 0.101 74.060043 9.161 74.064789 0.087 74.067474 0.099 74.069817 0.077 74.975136 0.084 75.04406 0.454 76.998169 3.137 77.005959 0.056 78.491684 0.329 79.021088 0.348 79.054199 0.174 80.049393 0.267 81.033501 1.195 81.057236 0.493 82.065125 2.372 83.049156 4.024 83.07309 0.084 84.044395 0.192 84.080772 0.518 85.028419 4.156 85.034775 0.058 85.052032 0.06 86.003464 5.497 86.009125 0.095 86.012856 0.092 86.060043 1.166 87.044075 0.776 88.075768 0.344 88.506332 0.074 90.483086 0.217 91.039101 0.157 93.033653 0.047 94.065147 0.953 95.008774 0.669 95.049217 0.082 95.072853 0.073 96.044495 0.065 96.080803 1.579 97.511444 0.104 97.995117 0.143 98.052841 0.056 98.060112 1.416 98.984573 0.057 99.044136 0.76 99.067886 0.319 99.488274 2.752 100.07579 0.998 101.059959 0.079 103.039055 2.058 104.070732 0.404 106.065361 0.061 107.000122 1.514 107.008575 0.063 107.989418 0.089 108.493561 4.389 108.502251 0.058 109.052338 0.045 110.060051 0.093 110.996445 0.058 111.044197 2.013 111.067955 0.065 112.075783 0.605 114.054955 0.107 114.091545 0.217 116.005417 5.376 116.070709 0.765 117.054626 0.147 117.49884 0.232 120.001579 0.103 124.065575 0.055 124.075836 1.561 125.010643 0.801 127.513306 0.342 129.054749 2.133 129.490433 0.069 130.086426 0.529 134.081329 0.155 137.001984 0.618 138.495514 0.364 142.086502 1.614 145.073792 0.047 146.007172 4.276 147.065399 0.237 154.947693 0.058 157.515045 0.278 160.097076 2.993 165.076477 0.149 178.070908 0.216 178.078522 0.117 178.107819 29.044001 178.137131 0.163 178.144547 0.214 178.154648 0.074 196.075897 0.676 196.084396 0.62 196.11821 100.0 196.151794 0.41 196.160934 0.714 196.172821 0.26 196.184769 0.14 196.19632 0.098 196.208359 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010138775 PEPMASS=196.118 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=MCE-DRUG NAME=meglumine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 INCHIAUX=MBBZMMPHUWSWHV-BDVNFPICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138775 SCANS=9051 41.038536 2.288 42.033779 6.714 42.035862 0.21 42.036854 0.171 43.01778 18.638 43.019985 0.651 43.021 0.495 43.041588 3.275 43.043892 0.18 43.054157 0.491 44.046925 0.707 44.049397 100.0 44.05167 3.484 44.052734 2.764 44.053913 0.979 44.055244 0.473 44.056599 0.237 45.033421 20.591 45.035782 0.64 45.036907 0.558 53.013496 0.148 53.038479 2.739 55.017731 3.172 55.054104 6.874 55.058765 0.152 56.049374 6.07 56.964668 1.033 57.033363 12.314 57.036697 0.204 57.038433 0.283 57.057156 0.876 58.028637 0.859 58.06126 0.19 58.064987 30.882999 58.06847 0.702 58.070114 0.715 58.071766 0.339 59.036427 0.417 59.048996 0.438 61.024288 0.151 61.028259 28.082001 61.032078 0.576 61.03384 0.629 61.035564 0.265 63.997578 0.379 65.038437 0.824 67.041473 1.077 67.054016 0.928 67.992889 0.568 68.049278 1.555 69.03331 16.216999 69.037651 0.264 69.040062 0.299 69.486565 0.311 70.064957 12.284 70.069412 0.2 70.071861 0.23 71.012566 0.347 71.048943 1.487 72.044182 0.401 72.080559 0.658 73.028214 5.941 73.05204 0.267 74.059853 12.448 74.064789 0.232 74.067162 0.214 74.975136 0.224 75.043869 0.597 76.9981 8.329 77.005959 0.15 78.491684 0.874 79.021027 0.925 79.0541 0.408 80.049309 0.71 81.033333 1.977 81.057137 1.308 82.064949 4.539 83.048958 4.657 84.044228 0.455 84.080559 0.661 85.028229 5.04 85.052162 0.154 86.003403 14.593 86.009125 0.253 86.012856 0.244 86.05986 1.284 87.043846 0.737 88.075531 0.353 88.506332 0.197 90.482948 0.246 94.064987 2.129 95.008705 1.775 95.049103 0.208 95.072853 0.193 96.044495 0.172 96.080627 1.908 97.511444 0.275 98.059937 1.339 99.043877 0.557 99.067772 0.505 99.488106 2.837 100.075615 0.8 103.038803 0.728 106.999886 0.409 107.989449 0.237 108.493378 4.274 108.502251 0.155 110.059982 0.248 111.043968 0.563 112.0756 0.433 116.005081 0.34 116.070511 0.576 117.498627 0.206 124.075638 0.849 142.086258 0.229 178.107513 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010138776 PEPMASS=196.118 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=MCE-DRUG NAME=meglumine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 INCHIAUX=MBBZMMPHUWSWHV-BDVNFPICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138776 SCANS=9052 42.033966 0.276 43.017998 0.486 43.041771 0.058 44.049614 10.812 44.051323 0.141 44.053108 0.077 44.054173 0.089 44.52573 0.058 45.033627 0.774 49.027966 0.229 49.030861 0.2 55.017948 0.193 55.054348 0.28 56.049641 0.121 57.033604 0.926 58.065224 6.072 59.049236 0.063 61.028549 1.191 67.05426 0.096 69.033546 4.245 69.03688 0.076 70.065186 1.627 71.049225 0.307 72.044456 0.113 72.080887 0.095 73.028481 0.591 74.060112 5.416 75.044167 0.166 81.033577 0.563 82.065231 0.955 83.049232 1.656 84.080864 0.092 85.028488 1.743 86.06012 0.447 87.044113 0.776 88.075874 0.296 91.039085 0.157 94.065269 0.359 96.080887 0.589 97.995438 0.137 98.060165 0.589 99.044197 0.465 99.06794 0.072 100.075844 0.889 101.059937 0.079 103.039078 2.058 104.070732 0.404 107.000435 0.211 108.493706 0.053 111.044212 2.013 112.075813 0.549 114.091583 0.217 116.005424 5.376 116.07074 0.564 117.054626 0.147 124.075867 1.561 125.010643 0.801 127.513306 0.342 129.054749 2.133 129.490433 0.069 130.086456 0.529 134.081284 0.155 137.001984 0.618 138.495514 0.364 142.086517 1.614 146.007172 4.276 147.065399 0.237 154.947693 0.058 157.515045 0.278 160.097076 2.993 165.076477 0.149 178.070908 0.216 178.078522 0.117 178.107819 29.044001 178.137131 0.163 178.144547 0.214 178.154648 0.074 196.075897 0.676 196.084396 0.62 196.11821 100.0 196.151794 0.41 196.160934 0.714 196.172821 0.26 196.184769 0.14 196.19632 0.098 196.208359 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010138777 PEPMASS=196.118 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=MCE-DRUG NAME=meglumine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 INCHIAUX=MBBZMMPHUWSWHV-BDVNFPICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138777 SCANS=9053 41.038731 1.435 42.031918 0.152 42.033955 4.361 43.017963 11.571 43.041782 1.831 43.054371 0.384 44.049583 100.0 44.05143 0.997 44.053104 1.038 44.054016 0.795 44.055477 0.4 44.056538 0.193 45.033615 18.157 45.035515 0.167 53.038658 1.69 55.017952 3.704 55.054321 6.022 56.046448 0.154 56.049568 3.997 56.964802 0.25 57.033569 14.25 57.036236 0.23 57.057396 0.486 58.028839 0.786 58.065208 44.287998 58.067982 0.733 58.070515 0.512 58.071884 0.365 58.073956 0.156 59.036713 0.208 59.049206 0.668 60.044373 0.184 61.028484 28.898001 61.035721 0.233 65.038589 0.538 67.041656 0.443 67.054276 1.35 67.99324 0.287 68.049538 1.108 69.033531 22.940001 69.037071 0.324 70.06517 15.751 70.068825 0.198 71.012726 0.28 71.044876 0.139 71.049187 2.645 72.044449 0.85 72.080826 0.956 73.028458 8.472 74.060097 24.993 74.067734 0.271 74.069817 0.211 75.044121 1.238 76.998367 3.17 79.021233 0.428 79.054291 0.474 80.049515 0.518 81.033577 3.26 81.057388 0.907 82.065201 6.473 83.049217 10.979 83.07309 0.228 84.04454 0.524 84.080864 1.413 85.028473 11.338 85.033287 0.136 85.034775 0.159 85.051903 0.163 86.003632 5.449 86.060097 3.182 87.044113 2.076 88.07576 0.937 90.483139 0.592 91.039116 0.404 93.033653 0.13 94.065231 2.6 95.008987 0.542 95.049332 0.224 96.080856 4.309 97.994812 0.39 98.052841 0.152 98.06015 3.863 98.984573 0.155 99.044167 2.074 99.06794 0.869 99.488342 7.509 100.07579 2.722 101.059998 0.123 103.039062 4.58 104.07074 0.519 106.065361 0.165 107.000099 4.131 107.008575 0.173 107.989372 0.153 108.493622 11.975 109.052338 0.123 110.060196 0.128 110.996445 0.158 111.044212 3.191 111.067955 0.178 112.075806 1.649 114.054955 0.292 114.091499 0.54 116.005417 3.906 116.07074 2.086 117.054619 0.208 117.498909 0.634 120.001579 0.28 124.065575 0.15 124.075844 3.311 129.054764 0.912 130.08638 0.798 134.081436 0.188 142.086502 1.844 145.073792 0.13 160.097061 1.43 178.107803 8.833 196.118286 4.731 END IONS BEGIN IONS TITLE=CCMSLIB00010138778 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[N@]2CC3=O)c1c[nH]c2c1cccc2 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ INCHIAUX=UKTAZPQNNNJVKR-MMUVGSQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138778 SCANS=9054 41.026859 0.245 41.038635 0.296 42.033882 0.216 43.017914 0.085 44.049438 0.24 51.022945 0.173 52.018177 0.164 53.038609 0.197 55.017857 0.149 55.054237 0.427 56.049442 1.198 63.022911 0.624 65.038567 0.372 67.041618 0.157 67.054146 1.731 68.0494 12.863 68.051575 0.129 68.053696 0.134 69.033371 0.089 69.057228 0.433 69.069832 0.119 70.028664 0.157 70.065086 0.177 72.044327 0.082 77.038551 0.202 78.033768 0.097 79.041573 0.098 79.054138 6.252 80.049393 2.077 81.033455 0.105 81.057182 0.07 81.069801 0.261 82.065056 0.768 84.044212 0.165 89.038521 2.512 91.054153 2.359 93.057243 0.298 93.069801 0.62 94.065041 1.922 95.04911 1.123 95.072937 0.263 95.085373 0.174 96.044312 22.143 96.047302 0.278 96.05043 0.152 96.055397 0.169 97.052116 6.042 97.064293 0.221 98.059952 0.088 102.046349 0.128 103.054123 0.236 105.044708 0.134 105.069786 1.078 106.065094 0.284 107.049118 0.063 107.072952 0.067 107.085434 1.662 108.044342 0.075 108.080719 0.299 109.052238 0.182 109.064766 0.185 109.101151 0.081 110.059898 0.287 115.054153 0.13 116.049423 2.026 116.05191 0.059 117.057259 0.142 117.069809 0.263 118.065125 0.19 119.08548 0.61 120.080734 0.198 121.064758 0.079 121.088493 0.063 122.059967 0.555 128.062042 0.181 129.069809 0.487 130.065094 0.235 131.072922 0.225 134.09642 0.108 135.080215 0.135 136.112076 4.195 144.044388 5.282 144.046829 0.072 144.08078 0.391 146.096466 0.497 147.080139 0.171 149.716125 0.189 149.718124 0.071 164.065598 0.148 164.074722 0.518 164.081146 0.395 164.094131 0.202 164.096436 0.216 164.098877 0.655 164.10704 100.0 164.115143 0.744 164.117416 0.277 164.122269 0.118 164.132996 0.326 164.139587 0.417 164.148895 0.152 173.524612 0.201 182.117844 1.712 325.063965 0.273 325.082947 0.287 325.154785 44.470001 325.227539 0.208 325.245239 0.336 END IONS BEGIN IONS TITLE=CCMSLIB00010138779 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[N@]2CC3=O)c1c[nH]c2c1cccc2 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ INCHIAUX=UKTAZPQNNNJVKR-MMUVGSQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138779 SCANS=9055 44.049362 0.34 56.049377 0.814 67.054024 0.772 68.049263 5.011 68.053696 0.208 70.065109 0.216 79.054039 4.013 80.049316 1.152 81.069748 0.343 82.06501 0.507 84.044098 0.255 91.054039 1.338 93.06974 0.961 94.064911 1.455 95.085228 0.236 96.044228 16.974001 96.050636 0.236 96.055397 0.262 97.052055 8.369 97.063904 0.342 105.069702 0.937 107.085396 2.576 108.08062 0.405 109.052345 0.197 110.059799 0.375 116.049362 0.278 117.069794 0.359 118.065132 0.294 119.085503 0.946 122.059944 0.86 129.069763 0.754 131.072861 0.349 135.080063 0.208 136.112122 4.353 144.044418 8.187 146.096527 0.77 147.080017 0.265 164.065598 0.229 164.074722 0.802 164.081146 0.612 164.107101 100.0 164.132996 0.506 164.139587 0.647 164.148895 0.236 173.525253 0.312 182.117844 2.654 325.063965 0.424 325.082947 0.444 325.154785 68.929001 325.227539 0.322 325.245239 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010138780 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[N@]2CC3=O)c1c[nH]c2c1cccc2 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ INCHIAUX=UKTAZPQNNNJVKR-MMUVGSQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138780 SCANS=9056 44.049362 0.472 56.04932 1.129 67.053932 1.071 68.049202 6.957 68.053696 0.289 70.065109 0.3 79.053947 5.571 80.049225 1.6 81.069748 0.476 82.064873 0.705 84.044098 0.354 91.05394 1.857 93.069679 1.334 94.06488 2.02 95.085228 0.328 96.044136 23.563 96.050636 0.327 96.055397 0.364 97.051979 11.618 97.063904 0.475 105.069611 1.301 107.085297 3.576 108.08062 0.562 109.052345 0.274 110.059799 0.52 116.049362 0.386 117.069794 0.499 118.065132 0.409 119.08535 1.313 122.059837 1.193 129.069763 1.047 131.072861 0.484 135.080063 0.289 136.112045 6.044 144.044357 11.366 146.096527 1.069 147.080444 0.367 164.074814 0.666 164.08107 0.487 164.10704 100.0 164.133011 0.56 164.139557 0.763 173.525497 0.433 182.117813 3.685 325.155884 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010138781 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[N@]2CC3=O)c1c[nH]c2c1cccc2 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ INCHIAUX=UKTAZPQNNNJVKR-MMUVGSQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138781 SCANS=9057 164.107086 15.431 173.524948 0.378 325.063965 0.615 325.082947 0.645 325.154755 100.0 325.227539 0.467 325.245239 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010138782 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=MCE-DRUG NAME=dolasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)[N@]2CC3=O)c1c[nH]c2c1cccc2 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ INCHIAUX=UKTAZPQNNNJVKR-MMUVGSQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138782 SCANS=9058 56.04953 0.312 67.054344 0.21 68.04953 1.138 79.054306 1.34 80.049507 0.525 82.065285 0.251 91.054298 0.496 93.069893 0.409 94.065018 0.41 96.044434 7.212 97.052261 3.294 105.069962 0.347 107.085587 1.41 119.085762 0.548 122.060188 0.391 129.069763 0.291 136.112244 2.929 144.044571 3.592 146.096527 0.681 147.079468 0.207 164.065598 0.229 164.074677 0.802 164.081192 0.612 164.107147 100.0 164.132996 0.506 164.139618 0.647 164.148895 0.236 182.117905 0.934 325.15509 8.047 END IONS BEGIN IONS TITLE=CCMSLIB00010138783 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138783 SCANS=9059 42.033836 2.777 42.452549 0.562 42.454762 0.363 52.018227 5.12 53.03846 0.52 55.054157 21.42 55.057232 0.474 56.01318 0.198 56.049423 24.885 56.052464 0.687 57.06971 0.671 63.022942 0.178 65.002182 0.806 67.029053 0.528 67.054077 2.885 72.983932 0.231 74.01503 4.27 75.022888 0.314 80.013069 4.167 81.008301 1.645 82.064995 1.64 84.068802 0.654 84.080727 100.0 84.082909 0.225 84.085945 1.079 84.089699 0.61 84.092537 0.756 84.983795 0.251 86.963135 3.088 98.999512 0.412 101.107307 13.072 108.983894 14.329 109.991722 0.797 110.034904 0.426 120.019211 0.296 120.960693 0.175 126.994423 0.974 128.002258 1.237 128.045303 0.68 136.014114 31.055 138.0298 0.628 144.960587 1.323 145.004974 0.419 149.709763 0.209 149.713348 0.838 149.716309 0.849 149.719772 0.453 154.024673 41.602001 154.031906 0.217 155.000656 0.505 162.971146 2.187 164.0009 0.44 167.047791 0.244 171.971634 1.121 172.946823 0.175 172.955673 42.124001 172.962128 0.162 172.966812 10.437 173.521881 0.299 173.523697 0.544 173.526474 0.455 173.529037 0.413 176.013519 0.22 183.971573 0.542 192.124451 1.329 203.024643 0.476 237.993637 1.003 265.98877 1.895 280.999756 0.909 281.983643 31.417 283.015442 0.712 299.010223 2.054 364.072815 1.681 365.057983 0.524 382.083771 23.91 END IONS BEGIN IONS TITLE=CCMSLIB00010138784 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138784 SCANS=9060 42.033833 2.777 42.452549 0.562 42.454762 0.363 53.03841 0.52 55.054131 21.42 55.057232 0.474 56.049419 24.885 56.052464 0.687 57.06971 0.671 65.002151 0.404 67.054077 2.885 80.013 0.432 82.064987 1.64 84.068802 0.654 84.080734 100.0 84.085945 1.079 84.089699 0.61 84.092537 0.756 101.107338 13.072 110.034943 0.426 128.045303 0.68 136.014099 13.274 154.024689 41.602001 162.971069 0.369 172.955795 42.124001 173.526321 0.455 173.529037 0.413 192.124451 1.329 237.993988 0.838 265.989044 1.895 281.000031 0.909 281.983765 31.417 283.015442 0.712 299.010223 2.054 364.072815 1.681 365.057983 0.524 382.083771 23.91 END IONS BEGIN IONS TITLE=CCMSLIB00010138785 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138785 SCANS=9061 42.03389 0.681 42.452549 0.939 42.454762 0.605 55.054249 2.109 56.049484 6.019 67.054115 0.615 82.065063 0.979 84.080734 100.0 84.085724 1.801 84.089958 1.019 84.092506 0.825 101.107307 21.823 172.955963 4.103 173.526321 0.76 192.124374 2.219 281.983948 18.229 299.010437 3.429 364.073303 1.754 365.058136 0.874 382.083862 39.917 END IONS BEGIN IONS TITLE=CCMSLIB00010138786 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138786 SCANS=9062 42.033772 6.592 53.03841 1.233 55.054089 50.851002 55.057232 1.126 55.0588 1.017 56.049347 59.075001 56.052464 1.632 56.054306 1.338 57.06971 1.593 65.002151 0.959 67.054008 6.849 80.013 1.027 82.064888 3.893 84.080544 97.916 84.086227 2.002 84.089401 1.301 101.107239 2.319 110.034943 1.012 128.045303 1.614 136.014084 31.511999 154.024689 98.762001 162.971069 0.875 172.955734 100.0 173.529053 0.982 237.993988 1.99 265.989044 4.499 281.000916 1.554 281.98407 9.593 END IONS BEGIN IONS TITLE=CCMSLIB00010138787 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138787 SCANS=9063 42.033993 0.873 55.054321 4.121 56.049561 10.669 67.054245 1.025 82.065102 1.077 84.068802 0.654 84.080811 100.0 84.092552 0.756 101.107376 12.287 136.014267 1.292 154.024902 1.493 172.955948 12.791 173.529022 0.364 192.124557 0.845 280.99939 0.909 281.983643 31.417 283.015442 0.712 299.009918 1.34 364.07251 1.681 365.05777 0.365 382.083313 5.12 END IONS BEGIN IONS TITLE=CCMSLIB00010138788 PEPMASS=384.043 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=MCE-DRUG NAME=ceftizoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 INCHIAUX=NNULBSISHYWZJU-LLKWHZGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138788 SCANS=9064 42.033894 2.816 42.674255 0.444 42.676636 0.356 43.029129 1.246 44.979401 8.003 45.987221 0.277 46.995068 0.71 52.018181 1.455 53.038624 0.529 54.021286 0.101 54.033825 5.12 55.018002 0.298 55.029099 2.593 55.054264 18.875 55.056858 0.302 56.013157 1.099 56.049473 22.801001 56.052113 0.286 56.75264 0.219 56.979321 7.881 57.020927 0.858 57.069981 0.621 58.982376 0.232 58.995068 1.039 59.99025 0.98 60.044266 1.407 60.998131 0.282 62.005913 0.405 65.002251 0.302 66.021194 0.207 66.033936 0.225 67.029045 0.706 67.054161 2.358 68.036873 0.849 68.049454 0.414 68.979294 0.175 69.04467 1.153 69.974556 0.207 70.028709 0.328 70.982368 1.109 70.994965 0.283 71.990196 6.656 72.998039 1.185 74.005836 2.229 74.015053 0.326 74.989838 0.613 76.008904 0.19 78.033958 0.226 80.012993 1.231 80.049454 0.23 81.00824 0.479 81.044685 0.804 81.974487 0.295 82.028748 0.333 82.064995 1.439 82.982346 2.324 83.990173 5.918 84.055542 1.344 84.07399 0.421 84.080597 100.0 84.086189 1.723 84.089546 1.445 84.092308 0.958 84.095802 0.428 84.985428 0.213 84.997993 0.101 85.010727 0.44 85.083977 1.071 86.005844 0.893 86.989761 0.259 87.001122 0.401 89.016724 3.951 90.000824 2.268 93.044685 0.606 94.039932 0.278 95.024101 0.403 95.06031 0.568 95.990135 0.185 96.044388 0.39 96.974083 0.131 97.010582 0.521 97.039543 0.296 97.993256 2.163 98.005875 2.919 98.977295 0.109 98.989693 0.232 99.001114 6.125 99.985176 2.208 100.008911 2.096 100.021385 0.362 100.039169 2.321 100.993027 0.323 101.016693 1.286 101.10714 13.158 102.00071 3.465 103.019714 0.128 109.039879 0.372 110.005882 0.596 110.034996 0.455 110.980988 0.134 111.001236 0.541 111.055367 0.31 111.985077 0.156 112.021568 0.913 113.016823 0.745 114.000809 2.222 114.967018 0.227 114.995911 0.28 116.027618 5.774 117.011841 0.542 117.977974 0.13 120.055916 0.216 121.039635 0.672 123.001389 0.375 124.008965 1.837 124.038757 0.294 124.050476 1.121 124.98275 0.406 125.004219 61.903 125.006912 0.101 125.015381 2.022 125.021347 0.353 125.02597 0.407 125.032364 0.237 126.00264 1.808 126.006371 0.177 126.011955 54.592999 126.014053 0.38 126.017326 0.189 126.028938 0.367 126.033981 0.387 127.019852 11.259 127.031387 0.263 127.979988 1.674 128.002258 0.103 128.016586 1.006 128.027649 4.122 128.045319 0.468 129.011597 0.271 129.977798 0.384 130.972763 0.203 134.058716 0.377 136.014191 14.122 136.016541 0.133 137.017166 0.325 137.988174 0.209 138.00087 0.427 138.012115 2.991 138.030167 0.216 138.996506 0.223 139.020035 1.589 139.050461 0.223 139.06163 0.201 140.016342 0.587 140.027756 2.165 140.999207 10.564 141.011536 1.122 141.977936 0.389 142.006958 0.169 142.973389 0.374 143.981506 0.247 144.011261 8.289 144.022705 16.238001 144.032303 0.215 144.988892 2.294 145.006363 0.325 145.99057 1.288 149.70636 0.157 149.7108 0.108 149.713806 0.249 149.715729 0.559 149.718536 0.221 149.722351 0.203 149.729019 0.133 150.011993 0.373 152.015396 0.206 153.011795 1.097 153.029282 0.598 153.995132 0.474 154.006821 0.493 154.009674 0.627 154.02478 35.181999 154.030792 0.183 154.054092 0.226 154.97348 0.235 155.014694 1.489 155.027359 0.911 155.038742 0.603 156.011337 0.113 156.022644 13.647 156.988907 0.921 157.984222 0.605 164.000839 0.119 164.015671 0.286 164.106934 0.282 164.968369 0.276 165.023376 0.753 166.006989 1.045 166.030945 8.337 166.047775 0.221 167.038986 4.799 167.047638 0.103 167.95755 0.783 168.02272 1.744 171.022385 0.265 171.999969 1.509 172.955841 0.544 173.521652 0.152 173.523743 0.322 173.526321 0.255 173.530212 0.316 173.532394 0.274 173.958923 0.338 173.968658 0.324 174.033386 0.999 174.95285 36.507999 174.963776 1.685 180.022827 0.449 181.006607 0.858 181.024124 1.938 181.984924 0.963 182.025772 15.621 182.117706 0.312 182.968094 0.213 183.028473 0.098 183.033676 18.278999 183.999954 3.691 184.017807 0.463 184.984009 0.494 185.049011 0.293 185.968765 0.151 192.010345 0.463 192.124603 1.083 193.018158 8.694 194.025909 0.627 194.968781 0.313 195.033676 0.347 196.04129 0.412 196.994858 0.247 197.049454 12.7 198.003082 0.817 198.986832 0.222 199.010834 2.538 199.016373 0.92 199.994827 13.382 201.044357 1.161 202.028534 1.564 206.037003 0.178 208.995087 0.996 209.013412 4.602 209.979416 1.346 210.021057 12.685 211.0289 3.515 211.995148 6.618 212.032593 0.205 213.003021 0.454 213.044586 1.732 215.990051 0.678 224.036697 1.472 224.990494 0.465 225.044662 9.237 225.070175 0.244 225.998169 2.817 226.95372 0.565 227.000824 0.277 227.006027 73.855003 227.059509 0.463 239.990555 0.533 241.039581 31.417 248.061523 0.236 252.985489 1.425 253.993423 2.368 257.016815 4.959 258.024658 17.259001 259.032318 2.189 262.022949 0.364 265.022034 0.583 267.985779 1.599 270.996307 0.751 275.051849 0.18 282.995728 0.766 283.952087 0.261 283.98114 23.863001 285.012054 17.278 294.00058 0.226 301.007935 1.753 334.007782 0.393 337.006989 1.427 343.166077 0.177 366.071533 1.313 367.054749 0.474 384.040741 5.504 384.08255 19.504999 END IONS BEGIN IONS TITLE=CCMSLIB00010138789 PEPMASS=384.043 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=MCE-DRUG NAME=ceftizoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 INCHIAUX=NNULBSISHYWZJU-LLKWHZGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138789 SCANS=9065 42.033897 2.816 42.674255 0.444 42.676636 0.356 43.029217 0.724 44.979465 5.785 45.987278 0.277 46.995125 0.71 52.018246 0.37 53.038624 0.529 54.033829 5.12 55.018002 0.298 55.029156 2.593 55.054264 18.875 55.056858 0.302 56.013157 1.099 56.049473 22.801001 56.052113 0.286 56.75264 0.219 56.979424 0.372 57.020927 0.858 57.069981 0.621 58.995102 1.039 59.990364 0.98 60.044266 1.407 60.998131 0.282 62.005917 0.405 65.00235 0.302 66.033936 0.225 67.029068 0.706 67.054161 2.358 68.036926 0.849 68.049454 0.414 69.044731 0.662 70.028709 0.328 70.982529 0.216 70.99501 0.283 71.990242 6.656 72.998085 1.185 74.005882 2.229 74.989891 0.27 78.033958 0.226 80.013054 0.298 80.049454 0.23 81.044716 0.804 82.028748 0.333 82.064995 1.439 82.98275 0.25 83.990288 1.808 84.07399 0.421 84.080597 100.0 84.086189 1.723 84.089546 1.445 84.092308 0.958 84.095802 0.428 84.985428 0.213 85.010727 0.44 85.083977 1.071 86.005928 0.342 86.989761 0.259 87.00132 0.235 90.000854 2.268 93.044685 0.606 94.039932 0.278 95.024101 0.403 95.06031 0.568 96.044388 0.39 97.010582 0.521 97.993393 0.551 98.005905 2.919 98.989693 0.232 99.001198 6.125 99.985176 2.208 100.009026 1.025 100.021385 0.362 100.039169 2.321 100.993027 0.323 101.10714 13.158 102.00071 3.465 109.039879 0.372 110.00589 0.596 110.034996 0.455 111.001373 0.541 111.055367 0.31 112.021568 0.913 113.016991 0.549 114.000816 2.222 116.027596 3.83 117.011841 0.542 120.055916 0.216 121.039635 0.672 123.001389 0.375 124.00898 1.837 124.038757 0.294 124.050606 1.028 124.98275 0.406 125.00425 61.903 125.014977 2.022 125.021347 0.353 125.02597 0.407 125.032364 0.237 126.002769 1.808 126.012001 54.592999 126.028938 0.367 126.033981 0.387 127.019897 11.259 127.031387 0.263 127.979988 1.674 128.016586 1.006 128.027802 3.03 128.045319 0.468 129.011597 0.271 130.972763 0.203 134.058716 0.377 136.014282 14.122 137.017166 0.325 138.00087 0.427 138.012222 2.991 138.030167 0.216 138.996506 0.223 139.02005 1.589 139.050461 0.223 139.06163 0.201 140.016342 0.587 140.027847 2.165 140.999222 10.564 141.01149 1.122 141.978027 0.389 142.973618 0.374 143.981506 0.247 144.01123 8.289 144.022705 16.238001 144.032303 0.215 144.989029 2.294 145.006256 0.28 145.99057 1.288 150.011993 0.373 152.015396 0.206 153.011795 1.097 153.029282 0.598 153.995132 0.474 154.009674 0.627 154.024857 35.181999 154.054092 0.226 154.973785 0.235 155.014847 0.66 155.02739 0.911 155.039276 0.503 156.022659 13.647 156.98909 0.921 157.984268 0.605 164.015671 0.286 164.106934 0.282 164.968674 0.252 165.023468 0.753 166.007019 1.045 166.03096 8.337 166.047775 0.221 167.039047 4.799 167.95755 0.783 168.022797 1.744 171.022385 0.265 172.000107 1.509 172.955841 0.544 173.527084 0.233 173.530212 0.316 173.532394 0.274 173.958923 0.338 174.033386 0.999 174.952896 36.507999 180.022827 0.449 181.006607 0.858 181.024124 1.938 181.985428 0.963 182.02594 15.621 182.117706 0.312 183.033829 18.278999 184.000076 3.691 184.017899 0.463 184.984039 0.494 185.049011 0.293 192.010345 0.463 192.124603 1.083 193.018158 8.694 194.025909 0.627 194.968781 0.313 195.033722 0.347 196.04129 0.412 196.994858 0.247 197.049454 12.7 198.003159 0.817 198.986832 0.222 199.010956 2.538 199.016373 0.92 199.99501 13.382 201.044357 1.161 202.028534 1.564 206.037003 0.178 208.995087 0.996 209.013412 4.602 209.979675 1.346 210.021057 12.685 211.0289 3.515 211.995148 6.618 212.032593 0.205 213.003021 0.454 213.044586 1.732 215.990051 0.678 224.036697 1.472 224.990677 0.465 225.044662 9.237 225.070175 0.244 225.998276 2.817 226.95372 0.565 227.006104 73.855003 227.059509 0.463 239.990646 0.533 241.039581 31.417 248.061523 0.236 252.985611 1.425 253.993454 2.368 257.016815 4.959 258.024658 17.259001 259.032318 2.189 262.022949 0.364 265.022034 0.583 267.985779 1.599 270.996307 0.751 275.051849 0.18 282.995392 0.766 283.952087 0.261 283.981323 23.863001 285.012054 17.278 294.00058 0.226 301.007935 1.753 334.007782 0.393 337.006989 1.427 343.166077 0.177 366.071533 1.313 367.054749 0.474 384.040741 5.504 384.08255 19.504999 END IONS BEGIN IONS TITLE=CCMSLIB00010138790 PEPMASS=384.043 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=MCE-DRUG NAME=ceftizoxime (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 INCHIAUX=NNULBSISHYWZJU-LLKWHZGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138790 SCANS=9066 42.033951 4.548 43.029217 1.17 44.979465 9.345 45.987278 0.447 46.995125 1.147 52.018246 0.597 53.038624 0.854 54.03389 8.271 55.018002 0.481 55.029156 4.189 55.054302 30.492001 55.056858 0.488 56.013157 1.776 56.049549 36.834 56.052113 0.462 56.052891 0.413 56.979424 0.601 57.020954 1.386 57.070007 1.003 58.995102 1.678 59.990364 1.582 60.044437 0.94 60.998131 0.456 62.005917 0.655 65.00235 0.489 66.033936 0.363 67.029068 1.141 67.054253 3.809 68.036926 1.372 68.0495 0.669 69.044731 1.07 70.028709 0.53 70.982529 0.348 70.99501 0.458 71.990257 10.752 72.998085 1.915 74.005905 3.602 74.989891 0.435 78.033958 0.366 80.013054 0.482 81.044716 1.298 82.028748 0.538 82.065094 2.325 82.98275 0.404 83.990288 2.921 84.080811 62.415001 84.09256 0.565 84.985428 0.344 85.010727 0.71 85.084137 0.845 86.005928 0.553 86.989761 0.419 87.00132 0.379 90.000839 3.664 93.044685 0.979 94.039932 0.449 95.024101 0.652 95.060379 0.917 96.044388 0.63 97.010757 0.413 97.993393 0.89 98.00592 4.715 98.989693 0.374 99.001213 9.894 99.985214 3.566 100.009026 1.655 100.021385 0.585 100.039398 1.328 100.993027 0.521 101.107338 1.273 102.000847 5.597 109.039879 0.601 110.00589 0.964 110.034996 0.735 111.001373 0.874 111.055656 0.478 112.021637 1.238 113.016991 0.887 114.000908 3.589 116.027763 3.682 117.011841 0.875 120.055916 0.349 121.039711 1.086 123.001389 0.605 124.009056 2.968 124.050606 1.661 124.98275 0.655 125.004272 100.0 125.014969 3.266 125.021347 0.57 125.02597 0.658 125.032364 0.383 126.002769 2.921 126.012093 88.191002 126.028908 0.504 126.034119 0.625 127.019913 18.188 127.031387 0.425 127.980156 1.092 128.016525 1.625 128.027786 4.894 128.045303 0.756 129.011597 0.438 130.972763 0.328 134.058716 0.61 136.014282 22.813 137.017166 0.526 138.001022 0.689 138.012238 4.832 138.030167 0.349 138.996185 0.359 139.02005 2.567 140.027847 3.498 140.999283 17.065001 141.01149 1.812 141.978027 0.629 142.973618 0.605 143.981506 0.399 144.011307 11.058 144.022873 16.938 144.989029 3.706 145.005859 0.385 145.990753 0.917 150.011993 0.603 152.015396 0.334 153.011871 1.772 153.029282 0.967 153.994949 0.766 154.009674 1.012 154.024857 56.834 154.054092 0.364 154.973785 0.379 155.014847 1.067 155.027771 0.868 155.039276 0.813 156.022858 10.163 156.98909 1.487 157.984314 0.978 164.015671 0.461 164.106934 0.455 164.968674 0.407 165.023376 1.216 166.007019 1.688 166.031036 12.841 167.038864 6.281 167.95755 1.265 168.022873 2.818 172.000107 2.437 172.955887 0.879 173.530212 0.51 173.958923 0.546 174.033646 0.73 174.952896 58.977001 180.022827 0.725 181.985291 1.556 182.025925 25.233999 182.117706 0.504 183.033829 29.528999 184.000076 5.962 184.0168 0.339 184.984039 0.798 192.010345 0.747 193.018173 14.045 194.026077 1.013 194.968781 0.505 195.033722 0.56 197.049835 0.54 198.003082 1.32 199.010956 4.1 199.994995 20.014999 208.995392 1.552 209.013992 0.346 209.979385 2.174 210.021011 0.669 211.028915 5.679 211.995178 4.555 213.002991 0.553 224.035843 0.393 224.990067 0.33 225.044632 2.82 225.997879 1.313 227.005966 11.404 239.990646 0.861 267.985779 2.584 282.996033 1.032 283.980927 5.654 END IONS BEGIN IONS TITLE=CCMSLIB00010138791 PEPMASS=384.043 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=MCE-DRUG NAME=ceftizoxime (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 INCHIAUX=NNULBSISHYWZJU-LLKWHZGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138791 SCANS=9067 42.033741 0.75 54.033695 1.66 55.0541 3.639 56.049347 10.224 56.75264 0.219 57.020802 0.174 57.069908 0.224 60.044216 1.407 67.054008 1.14 68.049362 0.204 71.990021 0.354 74.005684 0.229 80.049454 0.23 82.064934 1.238 84.07399 0.421 84.080544 100.0 84.086189 1.723 84.089539 1.445 84.092255 0.958 84.095802 0.428 85.083969 1.071 90.001045 0.234 95.060211 0.459 97.010498 0.397 98.005775 0.373 99.001053 0.504 99.985008 0.546 100.039139 2.321 101.107132 13.158 102.00061 3.043 111.055084 0.31 112.02153 0.913 114.000679 1.028 116.027534 3.763 121.039482 0.355 124.008202 0.183 124.038879 0.294 125.004105 8.528 125.015045 0.277 126.011932 48.995998 126.028969 0.367 126.033821 0.319 127.019806 2.788 127.979958 1.674 128.016846 0.212 128.028076 0.243 128.045349 0.229 136.014282 0.534 138.000671 0.332 138.012131 0.622 138.996857 0.208 139.050461 0.223 139.06163 0.201 140.016266 0.439 140.027817 0.305 140.999115 4.034 144.011185 8.289 144.022644 16.238001 144.032303 0.215 145.006592 0.28 145.990509 1.288 153.011658 0.639 153.995499 0.24 154.02475 1.757 155.027328 0.911 156.022583 13.647 157.984207 0.529 165.023697 0.474 166.030914 8.337 166.047775 0.221 167.03891 4.799 168.022385 0.324 171.022385 0.265 172.955734 0.24 173.532394 0.274 174.033325 0.999 174.952896 11.751 181.006516 0.858 181.024307 1.847 181.985641 0.589 182.025955 3.267 183.033829 7.334 184.000061 1.499 184.017929 0.463 185.048843 0.267 192.124588 0.748 193.018082 0.903 194.025467 0.23 196.04129 0.412 196.994858 0.247 197.049438 12.7 198.003311 0.39 198.986832 0.222 199.015762 0.92 199.995026 13.382 201.044449 0.531 202.028534 1.564 206.037003 0.178 208.994797 0.996 209.013397 4.602 209.980606 0.409 210.021072 10.67 211.029037 0.536 211.995132 6.618 212.032593 0.205 213.003036 0.454 213.044388 0.459 215.989929 0.646 224.03685 1.472 224.991226 0.465 225.044678 9.237 225.070175 0.244 225.998337 2.817 226.953476 0.565 227.006088 73.855003 227.059555 0.463 241.039627 9.593 248.061523 0.236 252.98558 1.425 253.993423 2.368 257.016815 4.959 258.024719 4.016 259.032074 0.617 262.022766 0.328 265.021881 0.563 270.996582 0.751 275.051849 0.18 282.994843 0.766 283.952087 0.261 283.981384 23.863001 285.012146 6.91 294.001251 0.226 301.007904 1.252 334.007416 0.393 337.006897 0.305 343.166077 0.177 366.071442 1.313 367.054474 0.281 384.082428 4.462 END IONS BEGIN IONS TITLE=CCMSLIB00010138792 PEPMASS=384.043 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=MCE-DRUG NAME=ceftizoxime (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 INCHIAUX=NNULBSISHYWZJU-LLKWHZGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138792 SCANS=9068 42.033768 0.436 42.67234 0.409 42.674255 0.713 42.676636 0.571 54.033665 1.016 55.054111 1.673 56.049362 5.684 60.044239 1.561 67.054031 0.49 82.064888 0.859 84.080551 87.744003 84.086189 1.668 84.089554 1.136 84.092232 0.903 85.083878 1.094 95.060318 0.485 97.010559 0.837 100.039101 2.304 101.107132 19.969999 102.000626 3.707 112.021538 0.647 114.000595 0.384 116.027565 6.149 124.038643 0.471 125.004196 3.526 126.011948 55.298 127.020126 0.715 127.979858 0.804 140.016388 0.943 140.99913 1.873 144.011185 8.74 144.022659 21.190001 145.99054 1.143 155.02713 0.961 156.022598 10.527 165.023254 0.364 166.030869 3.986 167.039749 3.052 173.527084 0.373 174.03331 1.021 174.953003 3.589 181.006943 0.371 181.023956 3.111 182.02597 2.944 183.033966 1.798 184.018875 0.363 185.049164 0.47 192.124619 1.739 197.049454 15.671 199.01709 1.286 199.995056 3.786 201.044312 1.864 202.028519 0.945 208.995102 0.668 209.013397 4.817 210.021057 20.365 211.02858 0.578 211.995132 7.334 213.044632 2.78 215.990158 1.088 224.036652 0.649 224.990204 0.421 225.044647 6.47 225.998352 2.671 226.954025 0.708 227.006149 100.0 227.059448 0.678 241.039566 50.439999 252.985641 1.481 253.99353 1.963 257.016846 6.307 258.024658 27.709 259.032379 3.515 262.023102 0.584 265.022186 0.936 270.996033 1.114 283.981323 14.427 285.012024 27.739 293.999878 0.362 301.007965 2.815 334.00827 0.454 337.007019 2.291 366.071625 1.623 367.054901 0.761 384.040741 8.836 384.082581 31.316 END IONS BEGIN IONS TITLE=CCMSLIB00010138793 PEPMASS=321.131 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=MCE-DRUG NAME=Triciribine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 INCHI=InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 INCHIAUX=HOGVTUZUJGHKPL-HTVVRFAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138793 SCANS=9069 42.033894 0.604 43.017796 0.225 43.029144 0.765 44.036957 0.052 45.033394 0.226 45.044804 0.06 47.272125 0.257 52.018208 0.289 53.026047 0.086 53.038616 0.13 54.010048 0.052 54.03384 0.189 55.017719 0.598 55.029091 0.115 56.049492 0.082 57.033268 0.813 57.044754 0.3 61.028252 0.141 64.018166 1.248 65.025986 0.085 65.038574 0.224 66.021233 0.366 66.033813 1.137 67.029053 0.269 67.041641 0.106 68.036865 0.115 68.049477 0.085 69.033073 0.417 69.044678 0.051 70.039955 0.106 71.01252 0.372 72.055649 0.267 73.02829 0.289 75.022896 0.391 77.013397 0.261 77.025978 0.062 78.02121 0.531 78.033813 0.07 79.021126 0.12 79.029045 1.77 79.041611 0.168 80.03685 0.313 80.049431 0.327 81.044701 0.995 82.028717 0.223 84.959412 0.119 85.028183 0.315 89.013382 1.304 90.021263 0.08 90.033813 0.153 91.029053 0.887 92.03688 1.452 92.049469 0.649 93.032127 0.685 93.044708 4.577 93.047333 0.058 94.039948 0.335 94.052505 0.191 95.047752 0.11 96.055664 0.052 97.028168 0.098 97.039604 0.093 102.021355 0.042 103.01651 0.053 103.029083 0.075 104.024284 0.645 104.036873 0.066 105.03212 0.314 105.044701 0.154 106.039963 3.663 106.052521 0.114 107.023956 0.433 107.047775 0.483 107.060364 0.238 108.055611 1.256 110.060127 0.045 115.03891 0.098 116.0243 0.23 117.032127 0.339 117.044731 0.415 118.039963 6.425 118.042046 0.113 119.035233 0.096 119.047791 4.766 119.049889 0.068 119.060379 0.332 120.043053 2.409 120.055611 5.334 120.057724 0.07 121.027031 0.047 121.039604 0.126 121.050865 0.48 121.063423 1.794 122.058708 0.056 124.050529 0.047 129.010117 0.283 130.027405 0.102 130.040039 0.12 131.035217 1.223 131.047745 0.068 132.04303 0.27 132.055573 0.112 133.050873 1.624 133.063431 0.112 134.034897 0.24 134.058731 0.601 134.071274 0.587 135.05545 0.055 135.066544 1.618 136.050568 0.458 138.066269 0.061 138.994461 0.584 139.005753 0.23 140.991623 0.108 142.039886 0.046 143.005859 0.054 143.035217 5.958 143.037827 0.065 144.038605 0.05 144.04306 0.34 144.055649 0.295 145.050873 3.612 146.046112 0.151 146.058731 0.124 147.05394 5.287 147.066528 1.253 148.06192 0.065 148.074371 5.59 149.069702 0.05 149.712738 0.114 149.715332 0.194 149.718201 0.144 149.720245 0.05 151.037704 0.163 151.061478 0.154 157.03833 0.414 157.050827 0.1 158.046234 0.194 159.054062 0.149 159.066544 0.87 160.061783 0.51 160.074448 0.1 161.045837 1.273 161.082275 0.044 162.077484 5.981 162.974197 0.08 172.058502 0.072 172.061844 9.873 172.070419 0.052 173.057327 0.135 173.065308 0.15 173.069809 0.115 173.523163 0.108 173.525665 0.094 174.056168 0.071 174.064972 8.969 174.069489 0.046 174.077484 0.573 187.072906 0.052 188.080658 0.384 189.047775 0.233 189.057648 0.069 189.063843 0.074 189.066956 0.094 189.069641 0.119 189.072189 0.218 189.075424 0.188 189.078217 0.712 189.080322 0.597 189.088303 100.0 189.098328 0.689 189.101288 0.29 189.103989 0.14 189.107254 0.172 189.115616 0.097 189.128387 0.233 190.072403 0.116 201.088348 0.4 202.096237 0.119 231.098999 1.584 261.109711 0.219 303.119965 0.086 321.130554 7.121 END IONS BEGIN IONS TITLE=CCMSLIB00010138794 PEPMASS=321.131 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=MCE-DRUG NAME=Triciribine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 INCHI=InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 INCHIAUX=HOGVTUZUJGHKPL-HTVVRFAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138794 SCANS=9070 43.017796 0.624 45.033394 0.627 55.017719 1.661 57.033375 2.258 61.028252 0.393 69.033272 1.158 71.01252 1.032 73.02829 0.803 79.021126 0.333 84.959412 0.33 85.028183 0.875 92.049385 0.295 93.044746 0.258 97.028168 0.272 115.03891 0.273 118.039871 0.267 119.047546 0.289 119.060295 0.243 120.055481 1.208 133.050415 0.424 134.070923 0.341 135.066376 0.687 138.994507 0.597 140.991623 0.3 143.035294 0.446 145.05072 1.184 147.053726 0.268 147.066666 0.478 148.074295 2.363 149.712204 0.317 159.066177 0.39 160.061386 0.419 161.045715 0.575 162.077469 4.051 162.974197 0.221 172.061874 7.382 173.525711 0.261 174.064987 3.992 188.080734 0.55 189.047775 0.647 189.067551 0.262 189.088348 100.0 189.128387 0.646 201.088364 1.112 231.099091 1.142 261.109711 0.609 303.119965 0.24 321.130554 19.780001 END IONS BEGIN IONS TITLE=CCMSLIB00010138795 PEPMASS=321.131 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=MCE-DRUG NAME=Triciribine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 INCHI=InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 INCHIAUX=HOGVTUZUJGHKPL-HTVVRFAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138795 SCANS=9071 43.017796 0.656 45.033394 0.659 55.017689 1.748 57.033318 2.375 61.028252 0.413 69.033272 1.219 71.01252 1.086 73.028267 0.844 79.021126 0.35 84.959412 0.347 85.028168 0.92 92.049385 0.31 93.044746 0.272 97.028168 0.286 118.039871 0.28 119.047546 0.304 119.060295 0.256 120.055481 1.27 133.050797 0.446 134.070923 0.359 135.066376 0.722 138.994308 0.342 143.035294 0.469 145.05072 1.245 147.053726 0.282 147.066666 0.503 148.074295 2.485 149.712204 0.333 159.066177 0.41 160.061386 0.441 161.045715 0.605 162.077469 4.261 172.061874 7.765 174.064987 4.199 188.080627 0.578 189.088409 100.0 189.128494 0.655 201.088364 1.17 231.099487 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010138796 PEPMASS=321.131 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=MCE-DRUG NAME=Triciribine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 INCHI=InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 INCHIAUX=HOGVTUZUJGHKPL-HTVVRFAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138796 SCANS=9072 55.017872 0.334 57.033566 0.659 73.028358 0.296 85.028214 0.411 115.03891 0.273 133.049774 0.258 138.994492 0.531 140.991623 0.3 173.526077 0.261 188.080994 0.387 189.047775 0.647 189.088287 100.0 189.128525 0.646 231.099045 1.142 261.109344 0.609 303.119965 0.24 321.130463 6.484 END IONS BEGIN IONS TITLE=CCMSLIB00010138797 PEPMASS=321.131 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=MCE-DRUG NAME=Triciribine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 INCHI=InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1 INCHIAUX=HOGVTUZUJGHKPL-HTVVRFAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138797 SCANS=9073 138.994644 1.164 162.974197 0.431 173.525299 0.456 188.080597 0.711 189.067551 0.512 189.088364 100.0 189.127884 0.648 231.098923 1.052 261.110382 0.612 321.130585 38.553001 END IONS BEGIN IONS TITLE=CCMSLIB00010138798 PEPMASS=178.134 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=MCE-DRUG NAME=1400W [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCc1cccc(CN)c1 INCHI=InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) INCHIAUX=RODUKNYOEVZQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138798 SCANS=9074 41.038647 0.185 42.033836 2.865 50.015144 0.214 51.022964 6.342 52.030781 0.093 53.03857 2.576 54.010067 0.059 54.033783 0.598 56.049488 0.073 56.964756 0.137 60.957699 0.161 61.01046 0.167 62.015091 0.236 62.989937 0.117 63.022911 1.348 63.997562 0.206 64.030746 0.096 65.038544 17.693001 65.040565 0.14 66.046402 0.233 67.054153 0.334 68.049416 0.154 75.022949 0.105 76.030716 0.066 77.038483 4.116 78.033905 0.073 78.046356 0.86 78.994698 0.251 79.021088 0.172 79.041595 0.165 79.054123 1.998 80.049377 7.766 80.051521 0.149 80.48838 0.115 81.033493 0.075 81.052231 0.118 81.057228 4.034 81.059433 0.08 86.00338 0.694 87.001183 0.315 87.497002 0.09 87.999878 0.671 89.038521 1.262 89.49353 0.162 90.046371 0.89 91.050491 0.125 91.054161 28.895 91.056885 0.39 91.06012 0.253 91.064346 0.382 91.067184 0.251 92.049362 0.623 92.062004 1.755 93.057159 0.684 93.069817 13.481 93.073105 0.157 93.075951 0.13 94.065002 0.465 95.008652 0.262 95.045525 0.09 95.049072 18.819 95.051849 0.322 95.055397 0.142 96.006676 0.143 96.04435 0.116 96.502327 0.067 97.005157 0.378 100.486084 0.137 101.484566 0.168 102.046371 0.403 103.054153 10.585 103.058334 0.096 103.06134 0.172 104.049438 1.07 104.062035 0.084 105.044678 2.508 105.057251 1.9 105.06987 0.301 106.041252 0.077 107.049118 0.756 108.493309 0.233 108.995766 0.223 109.064758 3.336 109.491219 0.274 110.059959 0.473 110.489899 0.457 115.05426 0.132 116.005356 0.405 116.506668 0.152 117.003265 0.478 117.057259 2.808 117.069771 0.072 118.001549 1.057 118.065094 2.357 119.060379 0.722 119.072922 7.305 119.075272 0.144 119.081017 0.12 119.495346 0.204 120.054504 0.142 120.060379 0.54 120.06443 0.228 120.06974 0.054 120.072632 0.083 120.075706 0.288 120.080772 100.0 120.083229 0.103 120.085922 0.831 120.088326 1.849 120.096756 0.926 120.100937 0.804 120.106842 0.338 120.112244 0.174 125.01046 0.231 126.008598 0.224 127.007149 0.406 130.065125 0.097 131.072906 0.091 132.08078 23.415001 132.083054 0.181 132.086685 0.204 132.089905 0.265 132.103714 0.135 143.073105 0.132 144.080856 0.468 145.07605 0.081 148.00354 0.156 149.714111 0.096 149.716751 0.15 160.099533 0.076 161.076965 0.117 161.107483 24.455 161.138824 0.134 173.520752 0.155 178.098083 0.161 178.134262 28.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010138799 PEPMASS=178.134 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=MCE-DRUG NAME=1400W [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCc1cccc(CN)c1 INCHI=InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) INCHIAUX=RODUKNYOEVZQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138799 SCANS=9075 42.033775 2.865 51.022934 0.259 53.03846 1.078 54.033714 0.598 56.964733 0.134 61.01046 0.167 63.997494 0.206 65.038414 1.192 67.054108 0.334 68.049377 0.154 77.038399 4.116 78.046288 0.154 78.994698 0.251 79.021088 0.172 79.054008 1.998 80.049286 7.216 80.48838 0.115 81.052231 0.118 81.057121 2.115 86.00338 0.694 87.001183 0.315 87.99987 0.671 91.054054 27.632999 91.060333 0.253 91.064346 0.382 91.067184 0.251 92.049232 0.623 92.061905 0.771 93.056908 0.468 93.069702 11.095 93.075951 0.13 94.064896 0.465 95.008507 0.209 95.04895 10.77 95.055397 0.142 96.006653 0.143 97.005135 0.299 100.486084 0.137 101.484566 0.168 102.046349 0.317 103.054085 10.585 103.06134 0.172 104.049324 0.19 105.044601 2.022 105.057205 1.9 108.493309 0.233 108.995766 0.223 109.064598 0.654 109.491219 0.274 110.059906 0.473 110.489899 0.457 115.05439 0.126 116.005356 0.405 116.506668 0.152 117.003265 0.478 117.057228 1.049 118.001549 1.057 118.065041 2.357 119.072876 7.305 119.081017 0.12 119.495346 0.204 120.054504 0.142 120.060379 0.54 120.06443 0.228 120.080757 100.0 120.088295 1.849 120.096756 0.926 120.100937 0.804 120.106842 0.338 120.112244 0.174 125.01046 0.231 126.008598 0.224 127.007149 0.406 132.080826 20.132999 132.089905 0.265 132.103714 0.135 143.073288 0.132 144.080917 0.468 148.00354 0.156 161.076965 0.117 161.107559 24.455 161.138824 0.134 173.520752 0.155 178.098083 0.161 178.134262 28.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010138800 PEPMASS=178.134 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=MCE-DRUG NAME=1400W [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCc1cccc(CN)c1 INCHI=InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) INCHIAUX=RODUKNYOEVZQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138800 SCANS=9076 42.033775 10.368 51.022934 0.938 53.03846 3.903 54.033714 2.164 56.964733 0.484 61.010483 0.509 63.997494 0.745 65.038414 4.314 67.054108 1.209 68.049377 0.557 77.038391 14.896 78.046288 0.557 78.994698 0.908 79.021118 0.622 79.054016 7.229 80.049278 26.113001 80.48838 0.415 81.052231 0.425 81.057121 7.656 86.00338 2.513 87.001183 1.141 87.999855 2.427 91.054039 100.0 91.060333 0.916 91.064346 1.384 91.067184 0.909 92.049232 2.256 92.061905 2.791 93.056908 1.693 93.069695 40.148998 93.075951 0.471 94.064896 1.684 95.008507 0.757 95.04895 38.974998 95.055397 0.515 96.006653 0.517 97.005135 1.083 102.046349 1.147 103.054077 38.304001 103.06134 0.623 104.049324 0.688 105.044601 7.316 105.057198 6.874 109.064575 2.368 110.059906 1.713 115.05439 0.456 117.057236 3.795 118.06501 8.531 119.072853 26.436001 119.081017 0.435 120.080658 82.960999 120.088997 1.383 120.100616 0.685 132.080704 7.459 143.073288 0.476 144.080704 0.949 173.520752 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010138801 PEPMASS=178.134 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=MCE-DRUG NAME=1400W [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCc1cccc(CN)c1 INCHI=InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) INCHIAUX=RODUKNYOEVZQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138801 SCANS=9077 42.033775 0.49 61.010437 0.167 77.038651 0.188 79.020912 0.163 79.053993 0.458 80.049316 1.035 87.999901 0.297 91.054138 1.977 93.069717 3.091 95.048958 0.319 100.486084 0.137 101.484566 0.168 103.054123 1.252 105.057343 0.136 108.493309 0.233 108.995766 0.223 109.06469 0.184 109.491219 0.274 110.489922 0.457 116.005287 0.405 117.003235 0.24 117.057182 0.254 118.001389 0.517 118.065247 0.318 119.073013 0.47 120.060257 0.54 120.080704 100.0 120.08815 1.849 120.096634 0.926 120.100876 0.804 120.106918 0.338 120.112244 0.174 132.080795 20.132999 132.089905 0.265 132.103714 0.135 144.080933 0.468 161.107559 10.136 178.134354 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010138802 PEPMASS=178.134 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=MCE-DRUG NAME=1400W [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCc1cccc(CN)c1 INCHI=InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) INCHIAUX=RODUKNYOEVZQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138802 SCANS=9078 79.021263 0.181 80.049576 0.149 91.054726 0.308 93.069839 0.518 103.054352 0.314 110.489822 0.149 116.005424 0.504 116.506668 0.199 117.003281 0.625 118.001625 1.383 119.073425 0.196 119.495346 0.266 120.054504 0.186 120.060501 0.668 120.06443 0.298 120.080849 100.0 120.096931 0.823 120.101128 0.771 120.106728 0.307 125.01046 0.303 126.008598 0.293 127.007149 0.531 132.080902 18.847 144.081192 0.238 148.00354 0.204 161.076965 0.153 161.107559 31.989 161.138824 0.175 178.098083 0.211 178.134247 37.57 END IONS BEGIN IONS TITLE=CCMSLIB00010138803 PEPMASS=339.051 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=MCE-DRUG NAME=ABX-464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)Oc1ccc(Nc2nc3c(cccc3Cl)cc2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138803 SCANS=9079 40.502159 0.241 42.033897 0.354 50.015156 7.543 51.022976 9.333 52.018223 0.447 52.030788 1.818 53.038609 3.981 54.033859 0.269 61.007305 0.495 62.015114 0.713 63.02293 2.816 64.030869 0.134 65.038589 0.603 66.046394 0.78 68.994728 0.344 74.015083 16.094 75.010338 2.227 75.022926 13.991 76.018173 2.309 76.030731 5.348 77.002182 4.209 77.025986 0.563 77.038589 0.226 80.049454 10.254 80.051521 0.159 84.984047 0.114 85.007301 0.133 86.015106 0.329 87.022911 1.828 88.018135 0.536 89.002151 0.333 89.038589 5.443 90.009995 0.539 90.03392 0.142 90.046394 4.731 91.05423 0.235 92.049553 0.246 94.04129 0.178 95.049118 0.557 98.015091 7.219 99.010338 4.104 99.022926 20.805 99.025871 0.328 100.013222 0.114 100.018166 26.322001 100.021156 0.401 100.030731 7.723 101.026016 2.144 101.038597 0.206 102.033768 0.459 108.044434 12.363 108.983963 0.631 109.007278 0.124 110.015106 0.326 110.040688 0.225 111.022919 1.03 112.007385 0.252 112.018188 0.399 113.038559 0.303 114.033821 0.478 115.041557 0.154 115.054237 0.268 116.049553 7.363 117.033455 0.225 117.05732 0.973 118.02874 2.22 118.041313 0.422 119.036705 0.204 119.049179 0.385 122.015091 0.207 125.01532 0.619 126.033859 18.841 126.035995 0.208 127.031487 0.145 127.036034 0.463 127.041656 68.161003 127.043671 0.514 127.046143 0.892 127.048897 0.2 128.049469 1.99 129.010178 0.268 129.044785 0.399 131.999359 0.136 133.007401 0.123 134.015121 0.255 134.060181 1.315 134.999664 0.948 135.022934 0.195 136.007462 0.991 137.038589 0.534 138.033829 0.234 138.046387 0.129 139.005859 0.199 139.054245 0.251 140.049454 0.754 142.052765 2.89 143.061249 0.304 144.044464 12.256 145.052307 0.274 146.060043 0.409 149.020996 0.379 149.70256 0.164 149.711548 0.138 149.714691 0.504 149.717896 0.413 149.7202 0.146 149.72496 0.191 150.010773 0.297 150.046432 0.657 151.018707 0.607 151.05423 0.125 152.049469 0.18 152.062134 0.29 153.010269 0.748 153.05722 0.18 154.040024 17.297001 155.037079 0.166 161.003189 0.156 161.038635 2.192 161.969604 0.208 161.979019 0.763 161.985336 0.7 161.997955 0.123 162.000504 0.218 162.002579 0.74 162.010651 100.0 162.021042 0.19 162.025482 0.142 162.03389 0.192 162.036224 0.479 162.04248 0.675 162.046463 1.114 162.051788 0.261 162.054916 0.158 163.005798 1.99 163.018585 8.857 163.054291 4.01 164.02623 0.298 164.049561 1.572 164.062119 0.388 165.044846 0.163 165.05722 0.282 166.065247 0.5 167.073059 0.546 168.02121 0.264 169.064957 0.832 170.060135 0.192 173.520691 0.294 173.523483 0.394 173.526001 0.261 176.03215 1.293 176.049683 0.138 177.022354 0.49 177.039978 5.814 177.057587 0.513 178.005875 1.385 178.029602 1.541 178.065277 1.108 179.060516 0.412 179.07309 0.626 180.002563 0.288 180.007538 0.602 180.011627 0.2 180.021378 32.720001 180.028427 0.255 180.068146 0.18 180.080902 0.438 186.033951 0.357 187.041779 0.502 188.026367 0.258 188.049606 4.472 189.034393 0.328 189.044907 0.166 189.057419 1.877 189.069946 0.14 190.042694 0.516 190.065247 9.603 191.060577 0.472 191.073135 1.731 192.068283 1.11 193.052277 0.167 195.008636 0.742 201.034592 0.436 205.076752 0.367 206.084427 1.963 207.092224 1.814 214.042694 0.628 215.060455 0.263 216.045654 0.223 216.068573 2.217 217.076385 3.123 218.084198 12.786 219.091904 0.415 226.042725 0.528 227.037216 0.395 229.053802 0.245 233.071594 0.279 234.079239 0.874 235.087021 1.502 241.053268 4.755 242.061127 5.233 252.045227 0.59 253.053024 21.25 254.061249 0.938 255.032669 0.611 269.048309 2.871 270.056122 4.003 273.059845 0.671 303.07489 6.344 338.955414 0.442 339.050842 63.308998 339.147552 0.433 END IONS BEGIN IONS TITLE=CCMSLIB00010138804 PEPMASS=339.051 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=MCE-DRUG NAME=ABX-464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)Oc1ccc(Nc2nc3c(cccc3Cl)cc2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138804 SCANS=9080 40.50161 0.258 51.023029 0.223 65.038666 0.336 68.994728 0.369 75.023056 1.114 77.002281 0.466 80.0495 1.711 89.038673 5.837 92.049553 0.264 99.023125 0.886 100.018433 0.954 102.033699 0.237 108.044487 12.343 110.040688 0.241 116.049622 7.896 117.05732 1.043 125.015388 0.472 126.034042 7.024 127.041786 28.548 128.049469 0.481 134.060211 1.411 134.99968 0.538 142.052765 3.1 143.061249 0.326 144.044571 6.469 146.060013 0.289 149.020996 0.406 150.010773 0.319 151.018707 0.651 153.010468 0.494 154.040146 10.387 161.969604 0.223 161.979019 0.818 161.985336 0.751 162.010727 100.0 162.036224 0.513 162.04248 0.724 162.051788 0.28 163.005676 0.928 163.018677 9.498 164.026337 0.319 168.02121 0.283 173.520691 0.315 173.523407 0.422 176.03215 1.387 177.022354 0.525 177.039978 6.235 178.005875 1.485 178.029602 1.652 180.002563 0.309 180.007538 0.645 180.0215 35.087002 188.02626 0.276 189.034393 0.352 190.042847 0.554 190.065491 2.673 191.073349 1.72 195.008636 0.796 201.034592 0.468 205.07692 0.393 206.084427 2.105 207.092224 1.945 214.042694 0.673 216.045654 0.239 216.06897 1.852 217.076675 3.349 218.084412 13.712 219.091904 0.445 226.042725 0.566 227.037216 0.424 229.053802 0.263 233.071594 0.3 234.079239 0.938 235.087204 1.61 241.053268 5.099 242.061127 5.611 252.045609 0.507 253.053223 22.788 254.061249 1.006 255.032913 0.655 269.048309 3.079 270.056122 4.293 273.059845 0.72 303.07489 6.803 338.955414 0.474 339.050842 67.890999 339.147552 0.464 END IONS BEGIN IONS TITLE=CCMSLIB00010138805 PEPMASS=339.051 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=MCE-DRUG NAME=ABX-464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)Oc1ccc(Nc2nc3c(cccc3Cl)cc2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138805 SCANS=9081 40.501545 0.258 80.049461 0.579 89.038658 1.435 92.049553 0.264 108.044449 4.783 116.049606 4.779 117.057167 0.425 126.033943 1.198 127.041786 6.722 134.060242 1.411 142.05275 3.1 143.061249 0.326 144.04451 1.041 149.021103 0.315 150.010498 0.308 154.040054 1.872 161.979065 0.714 161.985458 0.751 162.010712 100.0 162.036362 0.342 162.042526 0.724 163.018661 3.876 164.026199 0.319 168.02121 0.283 176.032181 1.387 177.0224 0.525 177.040009 6.235 178.0056 0.504 178.029663 1.555 180.007538 0.645 180.0215 35.087002 189.033966 0.352 190.065506 1.717 191.073441 1.107 195.008408 0.515 206.084579 0.683 207.092331 1.295 216.068954 1.215 217.076813 3.349 218.084442 13.712 219.09227 0.445 226.04245 0.566 234.079391 0.318 235.08728 1.212 241.053436 2.91 242.061157 5.611 252.045105 0.462 253.053284 22.788 254.061249 1.006 255.033081 0.655 269.048401 3.079 270.056122 4.293 273.059845 0.72 303.074982 6.803 339.051239 14.882 END IONS BEGIN IONS TITLE=CCMSLIB00010138806 PEPMASS=339.051 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=MCE-DRUG NAME=ABX-464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)Oc1ccc(Nc2nc3c(cccc3Cl)cc2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138806 SCANS=9082 173.523407 0.622 338.955414 0.698 339.050751 100.0 339.147552 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010138807 PEPMASS=339.051 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=MCE-DRUG NAME=ABX-464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)Oc1ccc(Nc2nc3c(cccc3Cl)cc2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138807 SCANS=9083 40.501678 0.254 40.503483 0.252 51.023029 0.226 65.038666 0.341 68.994728 0.374 75.023056 1.129 77.002281 0.473 80.049515 1.734 89.038673 5.915 99.023125 0.898 100.018433 0.967 102.033699 0.24 108.044502 12.509 110.040688 0.244 116.049637 8.002 117.057381 1.057 125.015388 0.478 126.034058 7.118 127.041786 28.931 128.049469 0.487 134.060165 1.163 134.99968 0.545 142.05278 3.138 144.044586 6.556 146.060013 0.293 149.020905 0.412 150.011047 0.323 151.018707 0.66 153.010468 0.501 154.040161 10.526 161.969604 0.226 161.978989 0.829 161.985153 0.539 162.010757 100.0 162.036133 0.52 162.042419 0.633 162.051788 0.284 163.005676 0.94 163.018692 9.626 164.026505 0.243 173.520691 0.319 176.032074 0.644 177.022263 0.229 177.039917 4.084 178.005966 1.505 178.029541 1.675 180.002563 0.313 180.021515 17.506001 188.02626 0.28 189.034943 0.284 190.042847 0.561 190.065491 2.709 191.073288 1.743 195.008774 0.807 201.034592 0.474 205.07692 0.399 206.084381 2.133 207.092148 1.971 214.042694 0.682 216.045654 0.242 216.06897 1.877 217.076538 3.288 218.084366 11.135 219.091492 0.404 226.043274 0.28 227.037216 0.429 229.053802 0.266 233.071594 0.304 234.079178 0.95 235.087158 1.632 241.053162 5.168 242.061035 2.413 252.046066 0.514 253.053146 15.92 255.032715 0.524 269.048218 2.576 270.056183 0.914 303.074768 4.631 339.050995 1.229 END IONS BEGIN IONS TITLE=CCMSLIB00010138808 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=MCE-DRUG NAME=Selgantolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@](C)(CO)Nc1nc(N)nc2c1ncc(F)c2 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1 INCHIAUX=HTCJUBZBSJQWBW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138808 SCANS=9084 40.76049 0.093 43.02916 0.351 44.013149 0.042 45.016472 0.255 52.018196 0.505 55.054081 0.692 56.013103 0.078 57.013519 4.099 58.008755 1.665 61.010498 0.203 62.018394 0.121 64.018166 0.345 67.02906 0.049 68.013069 0.065 70.008682 0.044 71.016556 0.057 72.024384 0.192 74.040024 0.176 75.010323 0.141 76.018143 1.84 79.021233 0.406 79.029015 0.077 80.013069 1.972 82.008713 7.309 82.011215 0.066 82.028717 0.623 84.024376 0.59 85.032227 0.069 86.040031 0.591 89.013397 0.399 91.029053 0.079 92.0131 0.05 94.00872 0.611 95.016541 0.636 96.024368 0.372 97.032158 0.136 99.035286 0.407 100.005547 0.198 100.019302 4.13 101.013405 3.258 106.03994 0.065 107.023979 3.867 109.019653 0.941 111.035301 2.07 112.019295 0.643 113.027046 0.043 114.034958 0.174 114.127914 0.13 116.024353 0.083 119.023987 0.131 121.019661 3.323 122.027458 0.545 126.046219 0.341 127.03019 0.127 129.045868 0.295 134.034958 0.052 136.024475 0.113 136.030563 18.893 136.032928 0.142 136.036682 0.144 138.034164 0.106 138.046173 3.953 139.030228 2.652 143.035202 0.175 149.713791 0.092 149.716293 0.149 149.718369 0.064 151.959 0.169 154.037247 0.047 154.041107 9.714 154.048401 0.054 155.978256 0.105 161.045853 0.123 163.028793 0.055 163.031097 0.108 163.033401 0.31 163.041458 40.949001 163.049149 0.325 163.051773 0.109 163.056549 0.058 163.073486 0.215 164.025345 0.059 164.036758 0.113 173.522095 0.05 173.52449 0.111 177.057251 0.043 179.060745 0.052 180.020004 0.195 180.030701 0.657 180.039062 0.528 180.041092 0.049 180.053329 0.17 180.055969 0.22 180.058746 0.678 180.068161 100.0 180.07695 0.647 180.080109 0.269 180.085571 0.151 180.097855 0.482 180.105499 0.634 180.116287 0.256 180.127274 0.141 181.052155 0.642 233.993484 0.139 234.988754 0.177 294.094727 0.141 294.172913 22.268 294.249725 0.127 END IONS BEGIN IONS TITLE=CCMSLIB00010138809 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=MCE-DRUG NAME=Selgantolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@](C)(CO)Nc1nc(N)nc2c1ncc(F)c2 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1 INCHIAUX=HTCJUBZBSJQWBW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138809 SCANS=9085 45.015701 0.235 45.018108 0.188 55.054081 0.722 61.010498 0.212 62.018394 0.127 79.021233 0.424 114.127914 0.136 136.030579 0.783 138.034164 0.111 138.046097 3.53 149.717316 0.154 151.959 0.177 154.041077 1.656 155.978256 0.11 163.041443 33.999001 163.073486 0.224 173.524277 0.107 180.020004 0.204 180.030701 0.686 180.039062 0.552 180.068253 100.0 180.097977 0.503 180.105499 0.662 180.116287 0.268 180.127274 0.147 181.052109 0.635 233.993484 0.145 234.988754 0.185 294.094727 0.147 294.172913 23.25 294.249725 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010138810 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=MCE-DRUG NAME=Selgantolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@](C)(CO)Nc1nc(N)nc2c1ncc(F)c2 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1 INCHIAUX=HTCJUBZBSJQWBW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138810 SCANS=9086 45.015633 0.199 45.017979 0.247 55.054081 1.298 61.010498 0.381 62.018333 0.228 79.021019 0.343 136.030579 1.407 138.034164 0.2 138.046097 6.344 154.041077 2.975 163.041428 61.097 163.073486 0.403 180.020004 0.246 180.03067 0.675 180.038391 0.388 180.068176 100.0 180.097855 0.681 180.105423 0.721 180.115799 0.242 181.05217 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010138811 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=MCE-DRUG NAME=Selgantolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@](C)(CO)Nc1nc(N)nc2c1ncc(F)c2 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1 INCHIAUX=HTCJUBZBSJQWBW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138811 SCANS=9087 45.015686 0.235 45.018204 0.188 62.018463 0.119 79.021309 0.361 114.127907 0.136 138.046204 0.103 151.95903 0.177 155.978256 0.11 163.041962 0.615 173.524277 0.107 180.020004 0.204 180.030777 0.686 180.039383 0.552 180.068298 100.0 180.098083 0.503 180.105591 0.662 180.116287 0.268 180.127274 0.147 181.051804 0.131 294.173035 4.448 END IONS BEGIN IONS TITLE=CCMSLIB00010138812 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=MCE-DRUG NAME=Selgantolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@](C)(CO)Nc1nc(N)nc2c1ncc(F)c2 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1 INCHIAUX=HTCJUBZBSJQWBW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138812 SCANS=9088 45.0158 0.193 79.021255 0.781 114.127922 0.221 149.717316 0.284 151.958969 0.268 180.030609 0.766 180.038895 0.35 180.068253 100.0 180.097961 0.592 180.105408 0.657 180.11676 0.266 233.993484 0.268 234.988754 0.341 294.094727 0.271 294.172882 42.842999 294.249725 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010138813 PEPMASS=335.036 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=MCE-DRUG NAME=Chlorsulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138813 SCANS=9089 41.038654 0.414 42.033772 0.261 43.017883 0.14 51.022964 0.453 53.038593 17.327999 54.033829 1.0 55.017902 0.124 56.049507 0.567 56.964745 0.4 63.022919 0.282 64.018188 0.158 65.038544 80.748001 65.040596 0.777 65.044281 0.262 66.033798 1.012 68.049377 1.436 76.018143 0.297 80.049416 39.262001 80.051537 0.61 90.033775 0.915 92.046059 0.304 92.0494 80.771004 92.052521 0.745 92.055542 0.95 92.059555 0.697 92.062675 0.554 93.05719 0.159 94.041306 0.342 94.065048 2.078 96.044006 0.315 100.01812 2.504 100.894333 0.372 106.028641 0.23 108.040283 0.222 108.044327 47.490002 108.048523 0.442 108.051552 0.468 108.061043 0.42 110.059937 14.563 115.029045 0.525 116.036865 0.628 117.044701 1.283 118.028664 0.343 120.055573 1.047 122.03624 0.31 123.994797 3.621 125.002617 0.491 127.029007 1.035 131.05986 0.275 134.047501 0.136 135.994797 0.266 137.059769 1.61 138.063034 0.225 142.040024 0.276 143.047729 0.361 144.055542 0.38 145.039551 0.246 149.715912 0.655 149.717972 0.237 151.005692 2.349 152.013535 6.182 153.021408 0.31 154.005402 0.63 155.03511 0.97 155.972748 0.243 155.981232 0.662 155.987457 0.488 156.011383 100.0 156.035522 0.558 156.041336 0.785 156.050018 0.24 162.066208 0.23 163.005798 4.024 163.88475 0.219 164.001053 1.059 169.016342 0.231 170.046158 0.21 173.523605 0.364 173.525253 0.334 178.016693 2.695 178.908325 0.665 179.024612 1.469 180.032364 11.776 181.016418 2.331 196.027206 1.156 196.91861 0.286 241.978683 2.48 259.989258 3.005 269.059357 0.582 271.074768 0.918 320.088409 0.262 335.000793 0.205 335.03656 9.557 336.122223 0.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138814 PEPMASS=335.036 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=MCE-DRUG NAME=Chlorsulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138814 SCANS=9090 42.033772 0.261 56.964745 0.4 65.038414 16.278 65.044281 0.262 68.049347 1.436 80.049271 3.139 92.049309 53.912998 92.055542 0.95 92.059555 0.697 92.062675 0.554 94.041306 0.342 94.065048 2.078 96.044006 0.315 108.044258 47.490002 108.051552 0.468 108.061043 0.42 110.059891 14.563 117.044952 0.291 120.055527 1.047 122.03624 0.31 123.994713 0.406 131.05986 0.275 137.059769 1.61 138.063034 0.225 151.005676 1.151 152.01355 6.182 155.972748 0.243 155.981232 0.662 155.987457 0.488 156.011383 100.0 156.035522 0.558 156.041336 0.785 156.050018 0.24 163.006134 0.254 173.522324 0.364 178.016754 0.968 178.908295 0.665 179.024689 1.469 180.032471 5.756 181.016678 0.877 196.027451 0.41 196.91861 0.286 241.978806 1.038 259.98938 3.005 269.059387 0.582 271.074768 0.918 320.088409 0.262 335.000793 0.205 335.03656 9.557 336.122223 0.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138815 PEPMASS=335.036 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=MCE-DRUG NAME=Chlorsulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138815 SCANS=9091 42.033772 0.484 56.964745 0.742 65.038406 30.193001 65.044281 0.487 68.049271 2.663 80.049271 5.823 92.049255 100.0 92.055695 1.762 92.059555 1.292 92.062675 1.028 94.041306 0.634 94.064941 1.765 96.044006 0.584 108.044205 88.086998 108.051758 0.868 108.061043 0.778 110.059883 27.011999 117.044952 0.54 120.055428 1.943 122.03624 0.575 123.994713 0.753 131.05986 0.509 137.059769 1.691 151.005676 2.135 152.01355 11.466 156.011383 5.413 163.006134 0.471 173.521973 0.636 178.016968 1.795 179.024796 2.658 180.032532 10.677 181.016678 1.626 196.027496 0.76 320.088409 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010138816 PEPMASS=335.036 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=MCE-DRUG NAME=Chlorsulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138816 SCANS=9092 65.038635 0.671 68.049393 1.327 92.049385 23.483999 92.055145 0.444 94.065025 2.476 108.044289 35.472 108.051247 0.379 110.059906 2.669 120.055679 0.76 137.059723 1.918 155.981186 0.626 156.011261 100.0 156.041092 0.77 173.522644 0.434 178.016525 1.009 178.908417 0.792 179.024536 1.75 180.032333 6.602 196.02739 0.434 196.918579 0.341 241.978577 1.237 259.989288 3.58 269.059662 0.694 271.074585 1.093 335.035919 1.565 336.122894 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010138817 PEPMASS=335.036 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=MCE-DRUG NAME=Chlorsulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138817 SCANS=9093 68.049538 0.268 92.049614 4.681 94.06517 1.24 108.044456 7.964 110.060127 0.368 137.059814 1.485 138.063034 0.225 155.972748 0.243 155.981262 0.662 155.987457 0.488 156.011475 100.0 156.035522 0.558 156.041534 0.785 156.050018 0.24 178.908127 0.461 179.025024 0.237 180.032562 3.918 196.91864 0.218 241.979126 0.719 259.989563 1.86 269.059082 0.498 271.075165 0.376 335.000793 0.205 335.036652 9.557 336.121796 0.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138818 PEPMASS=384.253 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=MCE-DRUG NAME=nafronyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138818 SCANS=9094 41.038658 0.397 42.010113 0.11 42.033916 2.343 42.693581 0.227 42.695923 0.153 43.017895 0.8 43.041695 0.102 43.054317 0.167 44.049549 49.810001 44.051991 0.089 45.033459 0.115 53.013496 0.204 55.017864 2.422 55.054249 0.951 56.049534 0.83 57.033539 0.222 57.057346 0.138 57.069855 1.196 63.022976 0.23 65.038574 0.224 67.054184 3.61 69.033447 1.245 69.069824 0.366 70.065109 0.813 71.049095 2.998 72.080742 23.833 72.083702 0.251 73.028282 0.405 74.015167 0.088 78.046402 0.089 79.054184 0.179 81.06987 0.355 83.049103 0.312 85.058952 0.109 85.064705 10.07 87.02298 0.413 87.043915 0.178 89.038551 0.073 93.069756 0.169 95.049164 0.135 97.064781 2.663 98.015129 0.121 98.096451 0.136 99.022903 0.059 100.096428 0.286 100.103378 0.27 100.105957 0.08 100.108177 0.43 100.112015 100.0 100.115067 1.172 100.118362 1.231 100.123756 0.979 100.127396 0.721 100.131767 0.299 100.136169 0.169 102.046432 0.188 110.015091 0.067 111.022934 0.368 113.038498 0.083 113.059479 0.121 115.054283 0.392 118.122681 0.18 122.015091 0.142 123.022835 0.073 126.046394 0.415 127.054298 0.116 128.06218 0.062 134.015228 0.094 135.02298 0.215 137.038788 0.081 139.054184 0.235 139.075592 0.173 141.070007 13.595 145.064819 0.222 146.015091 0.098 149.710953 0.184 149.715591 0.314 149.717773 0.158 150.046463 0.452 151.054276 0.401 152.062073 6.415 153.069901 5.982 154.077682 0.095 155.06044 0.177 155.085724 0.404 161.038605 0.356 162.046432 0.237 163.054291 0.849 164.062164 0.79 165.070023 5.116 166.077881 0.757 167.085831 2.236 168.057281 0.064 169.064911 0.852 170.094421 0.319 173.520599 0.165 173.523712 0.202 173.527267 0.164 174.0466 0.179 176.06218 0.624 177.070053 0.24 178.077896 3.4 179.060501 0.188 179.085754 6.319 180.093597 0.434 181.064972 7.396 181.101334 1.636 182.072891 0.699 183.080765 0.854 185.038696 0.286 186.046585 0.295 187.054352 1.423 188.062164 1.161 189.069977 7.477 190.077911 1.356 191.085739 0.747 192.056808 0.06 192.093674 0.404 193.065079 1.996 193.101456 1.456 194.07312 0.177 195.08075 1.738 198.046478 0.41 199.05426 0.29 202.077942 0.892 203.085861 0.871 204.093521 0.231 205.101486 2.656 206.109497 0.225 207.080872 0.905 207.117218 0.297 208.088455 0.062 209.133041 0.189 215.085938 0.963 216.093796 1.369 219.080627 0.083 219.117477 0.237 220.088623 0.063 221.096329 0.224 221.13295 1.479 227.107697 0.138 231.117279 1.558 237.12793 1.369 249.112228 0.113 249.127686 15.607 267.103546 0.122 267.138367 7.362 311.165039 1.424 384.253754 11.616 END IONS BEGIN IONS TITLE=CCMSLIB00010138819 PEPMASS=384.253 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=MCE-DRUG NAME=nafronyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138819 SCANS=9095 41.038635 0.251 42.693581 0.279 42.695923 0.188 43.017876 0.981 44.049515 6.766 45.033459 0.141 55.01783 1.116 55.054218 1.166 57.033524 0.272 57.069839 1.467 67.054153 4.427 69.033394 1.527 69.069748 0.449 70.065018 0.372 71.049057 3.677 72.080681 14.214 72.084778 0.17 73.028282 0.497 79.054108 0.143 81.069855 0.436 83.048988 0.234 85.058952 0.134 85.064674 12.35 87.043869 0.219 93.069756 0.207 95.049187 0.165 97.064728 3.047 100.096428 0.351 100.103569 0.331 100.111961 100.0 100.118385 1.51 100.123741 1.201 100.127396 0.884 100.131767 0.367 100.136169 0.208 113.059479 0.148 115.054581 0.224 118.122681 0.221 139.075592 0.212 141.070023 16.672001 149.710953 0.225 153.070053 3.517 155.085724 0.496 165.070145 4.734 166.078018 0.84 167.085938 2.742 170.094421 0.391 173.520172 0.203 173.523468 0.231 173.527664 0.201 177.070099 0.192 178.078262 1.297 179.085876 7.749 180.093857 0.532 181.065186 6.738 181.101562 0.73 182.073029 0.858 183.080811 1.047 190.078659 0.316 191.085999 0.915 192.093872 0.496 193.065231 2.447 193.101562 1.785 194.073486 0.217 195.080826 2.131 202.07811 0.467 203.086044 0.946 204.093384 0.202 205.101578 1.762 206.109711 0.276 207.08107 1.11 207.117462 0.33 209.133224 0.232 215.086121 0.674 216.093918 1.679 219.11763 0.29 221.096268 0.275 221.133163 1.813 227.107697 0.17 231.117493 1.911 237.128052 1.679 249.128006 11.997 267.103546 0.15 267.138611 9.028 311.165039 1.747 384.253754 14.245 END IONS BEGIN IONS TITLE=CCMSLIB00010138820 PEPMASS=384.253 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=MCE-DRUG NAME=nafronyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138820 SCANS=9096 41.038635 0.569 43.017883 2.221 44.049511 15.314 45.033459 0.319 55.01783 2.525 55.054218 2.639 57.033524 0.616 57.069851 3.32 67.054176 10.02 69.033394 3.456 69.069748 1.016 70.065018 0.842 71.04908 8.322 72.080696 32.172001 72.084778 0.384 73.028282 1.125 79.054108 0.323 81.069855 0.986 83.049011 0.52 85.06472 15.359 87.043892 0.47 93.069756 0.469 95.049187 0.374 97.064766 6.898 100.112022 100.0 100.118065 1.715 100.127335 0.822 113.059479 0.336 115.054581 0.507 118.122604 0.428 139.075592 0.481 141.070023 37.736 153.070038 7.96 155.085724 1.122 165.070145 10.715 166.078018 1.902 167.085922 6.207 170.094421 0.884 173.520172 0.458 177.070099 0.434 178.078262 2.935 179.085892 17.539 180.093857 1.204 181.065201 15.25 181.101791 1.274 182.073029 1.941 183.081055 2.369 190.078659 0.715 191.085861 2.072 192.093872 1.122 193.065262 5.539 193.101608 4.041 194.073486 0.492 195.08078 4.824 202.07811 1.057 203.086044 2.141 204.093384 0.456 205.101624 3.989 206.109711 0.625 207.081024 2.512 207.117493 0.653 209.133224 0.524 215.086121 1.526 216.093918 3.801 219.117508 0.623 221.096268 0.622 221.133301 1.448 231.117584 2.396 237.128174 0.379 249.128189 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010138821 PEPMASS=384.253 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=MCE-DRUG NAME=nafronyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138821 SCANS=9097 43.017845 0.25 44.049469 0.612 57.069798 0.33 67.054031 0.787 69.033333 0.953 71.048973 1.65 72.080574 1.977 83.048973 0.234 85.064636 12.35 87.043854 0.219 97.064667 1.962 100.103569 0.331 100.111916 100.0 100.118675 1.51 100.123657 1.201 100.127342 0.884 100.131775 0.367 100.136101 0.208 118.122742 0.221 141.070007 1.343 153.070251 0.175 165.070145 1.156 167.086014 0.313 173.527664 0.201 179.085815 1.914 181.065186 3.52 181.101547 0.73 183.080658 0.992 191.086639 0.204 193.065155 0.866 193.101334 0.334 195.081039 0.702 205.101624 1.239 207.081223 0.323 207.117447 0.33 219.117737 0.29 221.133133 1.813 227.107697 0.17 231.117584 1.911 237.128143 1.679 249.128128 11.997 267.138885 7.964 311.165649 1.102 384.254791 2.079 END IONS BEGIN IONS TITLE=CCMSLIB00010138822 PEPMASS=384.253 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=MCE-DRUG NAME=nafronyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138822 SCANS=9098 42.693581 0.358 42.695923 0.241 44.049797 0.213 67.05407 0.18 69.033859 0.178 71.04921 0.307 72.080688 0.472 85.058952 0.172 85.06472 4.634 97.06469 0.465 100.096428 0.451 100.111977 100.0 100.11824 1.757 100.123894 0.852 100.127495 0.854 100.13176 0.336 100.136284 0.174 149.710953 0.29 165.070267 0.174 173.523468 0.297 179.086182 0.268 181.065018 0.608 181.101227 0.422 183.080368 0.283 195.080322 0.158 205.101196 0.417 221.133072 0.362 231.116791 0.516 237.127701 0.639 249.127701 6.194 267.103546 0.192 267.138397 11.606 311.164642 2.246 384.253601 18.312 END IONS BEGIN IONS TITLE=CCMSLIB00010138823 PEPMASS=278.19 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=MCE-DRUG NAME=Diphemanil [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 INCHIAUX=LCTZPQRFOZKZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138823 SCANS=9099 42.033756 1.013 44.049393 0.587 51.022976 0.167 56.049374 0.478 58.064934 59.963001 58.068394 1.618 58.07169 0.682 63.022896 0.281 70.064873 0.694 76.018097 0.321 77.038551 0.241 79.054031 0.64 87.02285 0.252 88.018066 0.2 91.05397 7.081 95.049088 0.685 96.080544 1.023 103.028931 0.52 103.054001 0.558 104.049194 1.18 105.069649 1.022 106.039566 0.332 112.018089 0.144 113.038452 0.158 114.033829 0.153 115.054123 1.028 117.057343 0.509 117.069588 0.892 119.049004 0.158 121.03949 0.202 125.03849 0.394 126.04628 0.494 127.04155 0.168 127.054131 1.471 128.049423 0.612 128.06189 0.655 129.069687 2.225 130.039642 0.583 130.064987 0.692 131.035049 1.492 133.05069 0.39 137.038483 0.29 138.033783 0.738 140.049408 2.684 142.05249 0.144 143.049194 0.162 145.064682 2.619 146.059937 0.316 149.045685 2.858 149.699127 0.145 149.708466 0.264 149.713074 0.245 149.715164 0.679 149.718002 0.461 149.721237 0.257 152.049393 0.699 153.05722 0.762 153.069931 0.348 154.064987 6.03 155.060287 1.562 155.085526 0.82 158.046082 1.895 158.096756 0.461 164.049454 2.979 165.044739 3.189 165.069977 0.33 167.060425 0.961 167.085968 0.428 168.067764 0.405 170.060089 0.957 173.522095 0.258 173.524506 0.423 176.057114 0.316 178.077835 0.352 179.047806 0.164 179.060455 3.036 180.055695 0.247 180.068237 0.406 181.07605 14.977 183.055298 0.177 187.054321 0.34 188.062103 0.169 189.069916 0.434 191.060349 2.437 191.084641 0.371 192.055618 2.345 192.06813 0.385 194.07135 0.498 203.085068 0.535 204.09375 0.405 205.10144 0.536 207.07933 2.4 208.087173 1.064 209.081833 0.152 210.066437 2.002 218.059235 0.316 219.066772 10.453 236.093231 34.237 236.107391 0.248 236.121506 0.326 237.077286 0.554 262.159363 0.552 278.068817 0.492 278.084015 0.366 278.140686 77.262001 278.190826 100.0 278.263367 0.588 END IONS BEGIN IONS TITLE=CCMSLIB00010138824 PEPMASS=278.19 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=MCE-DRUG NAME=Diphemanil [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 INCHIAUX=LCTZPQRFOZKZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138824 SCANS=9100 42.033756 1.013 44.049393 0.587 56.049374 0.478 58.064934 59.963001 58.068394 1.618 58.07169 0.682 70.064873 0.694 79.053978 0.64 91.05397 7.081 96.080544 1.023 103.028908 0.52 103.053879 0.558 104.049133 1.18 105.069649 1.022 106.039566 0.332 115.0541 1.028 117.057426 0.509 117.069588 0.892 128.061813 0.655 129.069672 2.225 130.039597 0.583 130.064972 0.692 131.035049 1.492 133.05069 0.39 140.049408 2.684 145.064636 0.941 149.04567 2.858 153.069931 0.348 154.064957 6.03 155.06044 0.704 155.085526 0.82 158.046097 1.895 158.096756 0.461 164.049469 2.979 165.044754 3.189 165.069977 0.33 167.060501 0.961 167.085968 0.428 168.067764 0.405 173.524673 0.423 176.057373 0.316 178.078033 0.313 179.06076 0.487 180.068253 0.406 181.076157 14.977 191.06044 2.437 191.084641 0.371 192.055618 2.345 194.071259 0.498 203.085068 0.535 204.09375 0.405 205.10144 0.536 207.079422 2.4 208.087326 1.064 210.066483 2.002 218.059357 0.316 219.066879 10.453 236.093445 16.068001 236.121506 0.326 237.077408 0.554 262.159363 0.552 278.068817 0.492 278.084015 0.366 278.140686 77.262001 278.190826 100.0 278.263367 0.588 END IONS BEGIN IONS TITLE=CCMSLIB00010138825 PEPMASS=278.19 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=MCE-DRUG NAME=Diphemanil (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 INCHIAUX=LCTZPQRFOZKZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138825 SCANS=9101 42.033756 1.689 44.049393 0.979 56.049374 0.796 58.064934 100.0 58.068394 2.699 58.070057 2.046 58.07169 1.138 70.064873 1.157 79.053978 1.068 91.05397 11.809 96.080544 1.706 103.028908 0.867 103.053879 0.93 104.049133 1.969 105.069649 1.705 106.039566 0.553 115.0541 1.714 117.057426 0.849 117.069588 1.488 128.061813 1.092 129.069672 3.71 130.039597 0.972 130.064972 1.155 131.035049 2.488 133.05069 0.65 140.049408 4.476 145.064636 1.57 149.04567 4.766 153.069931 0.581 154.064957 10.057 155.06044 1.174 155.085526 1.368 158.046097 3.16 158.096756 0.768 164.049469 4.969 165.044754 5.319 165.069977 0.55 167.060501 1.603 167.085968 0.713 168.067764 0.675 176.057373 0.527 178.078033 0.522 179.06076 0.813 180.068253 0.677 181.076157 24.976 191.06044 4.064 191.084641 0.619 192.055618 3.911 194.071259 0.831 203.085068 0.893 204.09375 0.675 205.10144 0.895 207.079422 4.002 208.087326 1.775 210.066483 3.339 218.059357 0.526 219.066879 17.431999 236.093567 26.797001 236.121506 0.544 237.077408 0.923 262.159363 0.921 278.191162 5.709 END IONS BEGIN IONS TITLE=CCMSLIB00010138826 PEPMASS=278.19 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=MCE-DRUG NAME=Diphemanil (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 INCHIAUX=LCTZPQRFOZKZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138826 SCANS=9102 236.093369 7.293 278.068817 0.492 278.084015 0.366 278.140686 77.262001 278.190765 100.0 278.263367 0.588 END IONS BEGIN IONS TITLE=CCMSLIB00010138827 PEPMASS=278.19 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=MCE-DRUG NAME=Diphemanil (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 INCHIAUX=LCTZPQRFOZKZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138827 SCANS=9103 58.06488 0.82 173.524673 0.849 236.093338 26.478001 278.140686 70.313004 278.190887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138828 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138828 SCANS=9104 40.908096 0.444 40.910316 0.618 41.026039 0.398 41.038589 2.287 42.033806 0.385 43.029091 0.16 44.04945 3.223 51.022938 1.103 52.026283 0.245 53.038586 0.396 54.033768 0.163 55.029049 0.491 55.054153 4.218 56.049431 14.146 58.06501 2.465 63.022907 0.112 64.030716 0.11 65.038475 0.116 67.0541 0.608 68.049454 0.129 68.994598 0.796 69.069733 8.058 70.064919 1.656 77.038506 1.413 79.054153 0.828 80.024239 0.307 82.039871 0.118 82.065002 0.4 83.085419 0.125 84.080544 25.575001 84.086143 0.437 84.089691 0.422 85.08831 10.398 85.094254 0.226 86.096222 0.652 91.054161 0.67 92.025589 3.42 92.057518 0.413 93.069664 0.352 94.073174 0.315 95.049057 5.967 96.052414 0.633 97.088531 0.218 98.096161 0.507 103.0541 1.511 104.057442 1.431 105.033409 0.835 105.044655 0.842 106.047943 0.099 107.035133 0.101 107.049057 0.099 110.034821 0.293 110.096237 0.684 112.107384 0.462 112.109436 0.286 112.111954 100.0 112.115364 1.208 112.117851 0.272 112.119888 0.754 112.12603 0.49 112.130089 0.457 115.054176 0.127 118.064987 0.163 119.068398 0.165 119.072891 0.286 120.02047 0.135 120.076248 0.191 121.064713 0.128 122.06794 0.1 126.046227 0.159 133.028336 1.576 135.029999 1.176 135.04393 2.095 136.033356 0.221 138.031021 0.185 139.05394 0.106 141.069839 0.278 146.059982 0.173 147.063248 0.219 148.07103 0.163 149.713745 0.333 149.716187 0.559 149.718918 0.214 150.04628 0.484 151.054123 0.114 152.056519 3.226 152.061966 1.16 153.040543 1.162 153.053604 0.273 153.059494 0.866 154.043869 0.272 163.03891 13.921 163.054031 0.202 164.062027 0.199 165.069946 0.653 166.077988 0.165 167.085663 0.332 169.064911 0.216 173.523224 0.518 173.525879 0.287 176.062149 0.337 177.069977 0.279 178.077698 0.225 194.072525 0.12 195.080475 0.613 198.052567 0.106 205.064896 0.179 216.063187 1.248 217.066513 2.209 223.075623 0.712 225.054703 0.205 233.059998 0.191 234.067673 0.156 251.070389 3.293 368.101257 0.264 368.124603 0.359 368.185638 31.382 END IONS BEGIN IONS TITLE=CCMSLIB00010138829 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138829 SCANS=9105 40.908096 1.029 40.910316 1.433 41.03849 2.492 42.033737 0.658 44.049381 7.018 55.054054 6.914 56.049316 10.504 58.064926 5.717 67.053993 0.889 69.069618 12.367 70.064888 3.841 82.064934 0.871 84.080521 59.307999 84.086143 1.014 84.089691 0.978 85.08831 24.112 85.094254 0.523 86.096222 1.511 93.06955 0.815 94.073158 0.601 95.048836 0.48 97.088478 0.505 98.096161 1.175 103.054001 2.941 104.057365 3.137 110.096161 1.587 112.111839 100.0 112.119888 1.749 112.12603 1.136 112.130089 1.06 133.028244 1.224 135.029938 0.592 135.0439 0.742 152.056396 3.742 153.059219 2.008 163.038986 11.208 167.085999 0.426 173.523392 0.687 195.080322 0.626 216.063202 2.325 217.066544 3.269 223.075851 1.081 251.070862 2.808 368.101257 0.612 368.124603 0.833 368.185638 72.773003 END IONS BEGIN IONS TITLE=CCMSLIB00010138830 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138830 SCANS=9106 41.038506 4.202 42.033737 1.11 44.049404 11.834 55.054066 11.658 56.049335 17.711 58.064953 9.639 67.053993 1.5 69.069641 20.851999 70.064911 6.477 82.064934 1.469 84.080536 100.0 84.08609 1.709 84.089691 1.649 85.088341 28.833 86.09623 2.038 93.06955 1.375 94.073158 1.013 95.048836 0.809 97.088478 0.852 98.096184 1.981 103.054008 4.958 104.057396 5.289 110.096161 2.675 112.111893 81.476997 112.119637 1.037 133.028244 2.063 135.029938 0.997 135.0439 1.25 152.056503 2.592 153.059418 1.252 163.038986 10.35 167.085999 0.718 195.079987 1.055 217.06694 0.916 223.075699 1.419 251.070557 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010138831 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138831 SCANS=9107 40.908096 1.414 40.910316 1.969 85.088127 0.639 112.111557 17.101 152.056213 5.142 153.059296 2.759 163.038773 1.593 216.062943 3.195 217.066177 4.493 368.101257 0.841 368.124603 1.145 368.185547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138832 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138832 SCANS=9108 41.03846 1.145 44.049339 3.708 55.054024 3.139 56.049282 4.896 58.064888 3.933 69.069595 8.715 70.06485 1.813 84.080482 30.938 84.086235 0.622 85.088295 24.112 85.094254 0.523 86.096222 1.511 98.096138 1.071 103.053993 1.663 104.057297 1.636 110.096161 1.387 112.111855 100.0 112.11998 1.749 112.12603 1.136 112.130089 1.06 152.056564 2.891 153.058823 0.718 163.039001 11.208 173.523392 0.687 195.080734 0.506 216.063538 1.874 217.066986 2.325 223.075958 1.081 251.070938 2.808 368.187134 4.493 END IONS BEGIN IONS TITLE=CCMSLIB00010138833 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138833 SCANS=9109 41.038506 4.202 42.033737 1.11 44.0494 11.834 55.054066 11.658 56.049332 17.711 58.064953 9.639 67.053993 1.5 69.069641 20.851999 70.064911 6.477 82.064934 1.469 84.080536 100.0 84.08609 1.709 84.089691 1.649 85.088341 28.833 86.09623 2.038 93.06955 1.375 94.073158 1.013 95.048836 0.809 97.088478 0.852 98.096184 1.981 103.054008 4.958 104.057396 5.289 110.096161 2.675 112.111893 81.476997 112.119637 1.037 133.028244 2.063 135.029938 0.997 135.0439 1.25 152.056503 2.592 153.059418 1.252 163.038986 10.35 167.085999 0.718 195.079987 1.055 217.06694 0.916 223.075699 1.419 251.070557 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010138834 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138834 SCANS=9110 40.908096 1.414 40.910316 1.969 85.088127 0.639 112.111549 17.101 152.056168 5.142 153.059296 2.759 163.038773 1.593 216.062943 3.195 217.066177 4.493 368.101257 0.841 368.124603 1.145 368.185547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138835 PEPMASS=368.186 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=MCE-DRUG NAME=Pitofenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 INCHIAUX=NZHMAQSCHUSSSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138835 SCANS=9111 41.03846 1.145 44.049339 3.708 55.054024 3.139 56.049282 4.896 58.064888 3.933 69.06958 8.715 70.06485 1.813 84.080475 30.938 84.086235 0.622 85.088287 24.112 85.094254 0.523 86.096222 1.511 98.096138 1.071 103.053993 1.663 104.057297 1.636 110.096161 1.387 112.111847 100.0 112.11998 1.749 112.12603 1.136 112.130089 1.06 152.056564 2.891 153.058823 0.718 163.039001 11.208 173.523392 0.687 195.080734 0.506 216.063538 1.874 217.066986 2.325 223.075958 1.081 251.070938 2.808 368.187134 4.493 END IONS BEGIN IONS TITLE=CCMSLIB00010138836 PEPMASS=468.18 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=MCE-DRUG NAME=Citarinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138836 SCANS=9112 51.022934 0.26 52.018242 0.192 53.002235 1.656 53.038586 0.297 54.033798 1.773 55.017815 0.728 55.054195 1.799 65.038567 0.726 69.044601 0.358 70.028618 2.15 77.013687 0.183 77.038528 0.617 82.028587 0.882 89.038544 2.003 90.033813 0.491 90.046387 0.207 92.049446 1.486 95.049095 2.796 97.039444 0.447 98.096451 0.436 98.999657 0.221 100.039162 4.396 103.041626 0.427 104.049438 1.104 105.044662 0.424 114.033745 0.541 115.041595 0.442 115.05426 0.178 116.049438 9.222 117.044632 0.365 117.057251 0.266 120.04438 0.244 122.999542 0.907 125.015305 0.397 126.010536 0.263 128.049286 0.699 129.010101 0.493 129.057266 0.275 130.039978 0.411 130.065262 0.367 134.060013 1.609 135.055374 0.241 137.002686 0.902 138.010483 1.002 139.005676 0.73 139.05423 0.646 140.049408 0.325 141.044739 0.314 142.052521 5.866 143.060349 2.749 144.044159 0.498 144.055511 0.228 149.015259 0.307 149.700897 0.182 149.708481 0.185 149.71077 0.663 149.713242 0.878 149.716278 1.405 149.719193 0.865 149.722397 0.22 149.729156 0.191 150.010513 2.272 153.021378 0.226 153.044586 0.219 154.05249 0.295 155.060379 0.822 159.055435 0.23 162.010544 1.159 166.065216 4.823 167.073013 24.146 168.055679 0.35 168.080856 0.916 169.05098 0.258 169.063492 0.87 170.071167 0.379 171.055328 2.274 173.52298 0.734 173.52597 0.635 177.021408 0.879 177.05748 0.278 178.005508 0.374 179.072998 0.268 184.07576 0.828 190.065201 1.975 191.06044 1.444 191.073059 0.344 192.068298 1.702 193.076096 8.317 194.084091 1.225 198.065887 0.387 201.034088 0.614 202.041855 2.746 203.04985 1.009 204.032608 0.249 204.068283 0.476 205.016495 2.739 205.076141 0.263 214.042007 0.279 215.060547 0.224 216.068314 1.64 217.063751 0.196 217.076248 3.513 218.071503 0.602 218.084045 6.226 219.079315 4.112 219.091797 0.682 220.087189 6.193 221.094849 0.597 227.03743 0.179 228.045181 0.783 229.052933 3.665 242.071762 0.284 243.079315 4.991 244.072357 0.448 244.087097 60.707001 244.094757 0.189 244.102036 0.24 245.080154 0.281 245.083328 0.291 245.089218 0.412 245.094894 52.223 246.102692 4.9 252.044922 0.378 253.05278 2.114 254.04808 4.025 262.097595 3.559 274.097809 4.472 277.084839 7.34 278.047943 0.501 279.056183 0.924 280.063812 11.327 281.071777 1.175 282.079529 1.538 289.108765 1.583 307.975861 0.663 308.031799 0.263 308.03772 0.641 308.041901 0.516 308.058594 100.0 308.075378 0.441 308.079498 0.643 308.090912 0.173 308.142487 0.703 309.061493 0.195 310.074615 0.718 326.069275 0.681 414.192963 0.799 435.157806 0.567 450.169281 3.176 468.102905 0.397 468.179382 8.489 END IONS BEGIN IONS TITLE=CCMSLIB00010138837 PEPMASS=468.18 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=MCE-DRUG NAME=Citarinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138837 SCANS=9113 54.033791 1.773 55.017799 0.728 55.054184 1.799 69.044601 0.358 70.028595 2.15 82.028557 0.882 97.03936 0.447 98.096428 0.436 100.039146 4.396 104.049431 0.759 116.049225 0.784 128.049057 0.559 130.065369 0.367 142.052353 0.937 143.060272 1.21 144.044006 0.497 149.711197 0.663 149.718857 0.865 155.060349 0.822 167.072937 3.68 168.080902 0.916 170.07074 0.379 171.055252 1.959 173.523453 0.734 177.021225 0.5 193.075928 0.553 194.084488 0.472 198.065887 0.387 202.041626 1.624 203.04985 1.009 205.01651 2.739 218.083908 0.75 220.08725 4.331 221.094711 0.597 229.052933 3.665 244.087082 9.576 245.094818 28.487 246.102585 4.9 253.052734 1.169 254.048126 1.889 262.097595 3.559 274.097839 4.472 277.084808 7.34 279.056335 0.433 280.063751 8.891 281.071777 1.175 282.079376 1.393 289.108765 1.583 307.975861 0.663 308.058563 100.0 308.142487 0.703 310.074799 0.546 326.069275 0.681 414.192993 0.799 435.157806 0.567 450.169586 3.176 468.102905 0.397 468.179382 8.489 END IONS BEGIN IONS TITLE=CCMSLIB00010138838 PEPMASS=468.18 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=MCE-DRUG NAME=Citarinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138838 SCANS=9114 149.711197 1.194 282.079285 2.509 308.058594 100.0 326.068817 1.227 435.157806 1.022 450.169403 4.169 468.102905 0.715 468.179321 15.297 END IONS BEGIN IONS TITLE=CCMSLIB00010138839 PEPMASS=468.18 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=MCE-DRUG NAME=Citarinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138839 SCANS=9115 54.033791 5.27 55.017799 2.164 55.054184 5.346 69.044601 1.064 70.028595 6.391 82.028557 2.622 97.03936 1.328 98.096428 1.297 100.039146 13.066 104.049431 2.256 116.049225 2.33 128.049057 1.661 130.065369 1.089 142.052353 2.785 143.060272 3.597 144.044006 1.477 149.718857 2.57 155.060349 2.443 167.072937 10.937 168.080902 2.723 170.07074 1.127 171.055252 5.821 173.524033 2.183 177.021225 1.487 193.075928 1.644 194.084488 1.403 198.065887 1.15 202.041626 4.827 203.04985 2.999 205.01651 8.14 218.083908 2.23 220.08725 12.873 221.094711 1.775 229.052933 10.892 244.087082 28.462 245.094818 84.667999 246.102585 14.565 253.052734 3.475 254.048126 5.615 262.097595 10.579 274.097839 13.293 277.084808 21.816 279.056335 1.286 280.063751 26.424 281.071777 3.493 282.079254 1.911 289.108765 4.706 308.058624 100.0 310.074982 1.478 414.192993 2.374 END IONS BEGIN IONS TITLE=CCMSLIB00010138840 PEPMASS=468.18 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=MCE-DRUG NAME=Citarinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138840 SCANS=9116 173.52269 0.563 282.079498 1.267 307.975861 0.663 308.058502 100.0 308.142487 0.703 310.074615 0.546 326.069794 0.624 450.169708 3.176 468.180634 0.494 END IONS BEGIN IONS TITLE=CCMSLIB00010138841 PEPMASS=481.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Irbinitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2ncnc3c2cc(NC2=NC(C)(C)CO2)cc3)c1 INCHI=InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) INCHIAUX=SDEAXTCZPQIFQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138841 SCANS=9117 45.461998 2.093 53.038551 0.976 53.4659 1.538 55.053967 25.441 57.057053 2.161 65.038612 0.703 72.080399 31.136999 73.064476 2.792 77.03849 1.14 79.054138 23.349001 80.049393 0.747 91.054161 4.559 95.049057 8.388 104.049355 1.06 105.044662 1.917 106.065025 19.871 118.064957 1.077 119.047684 1.572 131.047775 1.096 136.050217 16.596001 149.695557 2.229 149.709625 3.128 149.712692 2.629 149.715378 5.788 149.718475 4.568 149.722443 5.924 158.058716 4.287 159.042496 4.162 173.518494 3.259 173.521469 1.497 173.523727 3.208 173.526474 1.718 173.536209 1.543 204.055786 0.823 205.076141 1.169 206.071487 0.975 206.084137 0.739 217.063599 1.43 220.087021 1.829 224.08168 2.034 230.071396 1.322 231.066559 0.933 231.079269 1.324 232.074493 6.4 232.087097 16.287001 233.09491 11.695 234.103531 1.636 241.108475 3.611 246.089996 1.166 247.097794 1.334 248.105789 1.103 249.113831 7.484 250.120865 1.984 256.074707 0.742 259.085175 2.544 260.069153 2.762 260.093628 1.957 261.076324 2.318 272.093109 0.878 273.077393 0.714 273.101105 1.058 274.073669 1.413 274.085144 0.975 274.109009 74.644997 274.144043 1.609 275.092804 46.873001 275.11734 27.707001 276.10083 27.785999 332.15094 4.828 346.166626 2.62 382.137573 1.606 384.157959 3.767 409.152161 100.0 410.136353 26.438 481.209442 85.251999 END IONS BEGIN IONS TITLE=CCMSLIB00010138842 PEPMASS=481.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Irbinitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2ncnc3c2cc(NC2=NC(C)(C)CO2)cc3)c1 INCHI=InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) INCHIAUX=SDEAXTCZPQIFQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138842 SCANS=9118 45.462307 2.093 53.4659 1.538 55.053967 25.441 57.057053 2.161 72.080399 31.136999 73.064476 2.792 136.050217 16.596001 149.695557 2.229 149.709625 3.128 149.719528 2.997 149.722672 5.924 158.058777 4.287 159.042435 4.162 173.518494 3.259 173.536209 1.543 224.08168 2.034 233.093323 1.556 234.103531 1.636 241.108475 3.611 249.113831 7.484 250.120865 1.984 260.093628 1.957 261.076324 2.318 274.073669 1.413 274.109192 74.644997 274.144043 1.609 275.092529 46.873001 275.11795 27.707001 276.100861 27.785999 332.15094 4.828 346.166626 2.62 382.137573 1.606 384.157959 3.767 409.152527 100.0 410.136902 26.438 481.209442 85.251999 END IONS BEGIN IONS TITLE=CCMSLIB00010138843 PEPMASS=481.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Irbinitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2ncnc3c2cc(NC2=NC(C)(C)CO2)cc3)c1 INCHI=InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) INCHIAUX=SDEAXTCZPQIFQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138843 SCANS=9119 53.4659 1.804 149.695557 2.614 149.709625 3.669 149.722672 6.949 173.518417 3.823 173.536209 1.81 481.209351 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138844 PEPMASS=481.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Irbinitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2ncnc3c2cc(NC2=NC(C)(C)CO2)cc3)c1 INCHI=InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) INCHIAUX=SDEAXTCZPQIFQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138844 SCANS=9120 55.053997 34.083 57.057053 2.895 72.080421 41.713001 73.064545 3.414 136.050217 22.233 149.719528 4.015 158.058777 5.743 159.042435 5.575 173.5186 3.435 224.08168 2.724 233.093323 2.085 234.103531 2.191 241.108475 4.837 249.113831 10.026 250.120865 2.658 260.093628 2.621 261.076324 3.105 274.073669 1.894 274.109192 100.0 274.144043 2.156 275.092682 62.793999 275.118256 37.118999 276.100891 37.224998 332.151154 6.468 346.166901 3.51 382.137573 2.151 384.157623 2.238 409.15271 49.550999 410.136963 21.407 END IONS BEGIN IONS TITLE=CCMSLIB00010138845 PEPMASS=481.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Irbinitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2ncnc3c2cc(NC2=NC(C)(C)CO2)cc3)c1 INCHI=InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) INCHIAUX=SDEAXTCZPQIFQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138845 SCANS=9121 45.462307 2.093 55.053886 9.338 72.080338 14.104 73.064407 2.792 136.050247 2.894 274.109161 10.502 275.090637 3.567 275.117249 11.596 276.100677 7.203 332.150604 2.982 346.16629 2.161 384.158112 3.767 409.152466 100.0 410.136871 26.438 481.209808 24.087 END IONS BEGIN IONS TITLE=CCMSLIB00010138850 PEPMASS=681.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TEMOPORFIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc(-c2c3C=Cc(n3)c(-c3cc(O)ccc3)c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc2[nH]5)CC4)[nH]3)c1 INCHI=InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2 INCHIAUX=LYPFDBRUNKHDGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138850 SCANS=9126 91.054153 6.271 107.048897 13.339 115.054138 34.056 116.049362 6.503 117.069855 8.468 141.057266 12.837 142.065063 21.752001 144.080658 8.451 145.064636 12.365 149.700195 4.697 149.70314 7.703 149.706406 10.608 149.709656 11.933 149.713272 20.844 149.716202 31.256001 149.719269 21.797001 149.722626 13.432 149.725723 10.842 149.728989 9.483 149.732117 4.927 150.046356 9.776 152.062271 5.142 163.054138 10.267 169.064819 5.282 170.060043 79.830002 172.075714 76.718002 173.513123 10.439 173.523788 29.042 173.526855 9.719 173.531357 19.224001 174.046539 6.667 176.062134 9.417 177.057495 5.123 178.065201 12.328 180.080765 8.017 183.067886 14.02 184.075668 15.358 196.075821 23.018999 211.086884 16.308001 220.075668 10.096 223.086761 10.095 234.078751 7.389 235.086823 48.264 237.102859 22.957001 239.07312 7.025 240.081009 12.054 241.088745 11.565 243.091721 6.038 248.09549 22.611 249.102921 14.594 275.094788 22.548 276.103088 29.427 285.10202 10.78 288.102631 10.96 300.103455 12.229 312.104614 18.702 314.117096 17.266001 315.114502 15.819 338.112244 19.507 339.113251 35.301998 340.121368 36.283001 341.128479 31.565001 351.111023 10.165 353.129791 14.048 364.119629 14.525 377.129181 19.549999 404.140381 10.513 405.149231 10.44 495.180084 12.909 587.212036 11.586 588.217041 18.761999 681.25061 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138851 PEPMASS=681.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TEMOPORFIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc(-c2c3C=Cc(n3)c(-c3cc(O)ccc3)c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc2[nH]5)CC4)[nH]3)c1 INCHI=InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2 INCHIAUX=LYPFDBRUNKHDGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138851 SCANS=9127 107.048897 13.339 145.064453 10.353 170.060028 61.398998 172.075668 69.697998 173.513123 10.439 173.522064 28.337 173.531357 19.224001 183.067886 14.02 184.075668 15.358 196.075821 23.018999 211.086884 16.308001 220.075668 10.096 223.086761 10.095 235.086853 40.589001 237.102859 22.957001 248.09549 22.611 249.102921 14.594 275.094788 22.548 276.103088 29.427 285.10202 10.78 288.102631 10.96 300.103455 12.229 312.104614 18.702 314.117096 17.266001 315.114502 15.819 338.112244 19.507 339.113251 35.301998 340.121368 36.283001 341.128479 31.565001 351.111023 10.165 353.129791 14.048 364.119629 14.525 377.129181 19.549999 404.140381 10.513 405.149231 10.44 495.180084 12.909 587.212036 11.586 588.217041 18.761999 681.25061 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138853 PEPMASS=681.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TEMOPORFIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc(-c2c3C=Cc(n3)c(-c3cc(O)ccc3)c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc2[nH]5)CC4)[nH]3)c1 INCHI=InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2 INCHIAUX=LYPFDBRUNKHDGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138853 SCANS=9129 107.048897 19.139 145.064453 14.854 170.060028 88.093002 172.075668 100.0 173.513123 14.978 173.52211 38.862 173.531357 27.580999 183.067886 20.115 184.075668 22.035 196.075821 33.027 211.086884 23.399 220.075668 14.486 223.086761 14.484 235.086853 58.236 237.102859 32.938 248.09549 32.442001 249.102921 20.938999 275.094788 32.351002 276.103088 42.221001 285.10202 15.467 288.102631 15.725 300.103455 17.546 312.104614 26.832001 314.117096 24.773001 315.114502 22.695999 338.112244 27.988001 339.113251 50.650002 340.121368 52.057999 341.128479 45.287998 351.111023 14.585 353.129791 20.156 364.119629 20.84 377.129181 28.049999 404.140381 15.083 405.149231 14.979 495.180084 18.521999 587.212036 16.622999 588.217041 26.92 681.246155 17.775 681.253784 21.738001 END IONS BEGIN IONS TITLE=CCMSLIB00010138854 PEPMASS=681.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TEMOPORFIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cccc(-c2c3C=Cc(n3)c(-c3cc(O)ccc3)c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc2[nH]5)CC4)[nH]3)c1 INCHI=InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2 INCHIAUX=LYPFDBRUNKHDGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138854 SCANS=9130 145.064453 14.854 170.05986 88.093002 172.075562 100.0 173.52211 38.862 183.067886 20.115 184.075623 22.035 196.07579 33.027 211.086914 23.399 220.075668 14.486 223.086761 14.484 235.086853 58.236 237.102921 32.938 248.095459 32.442001 275.09491 32.351002 276.102936 42.221001 285.10202 15.467 288.102631 15.725 300.103455 17.546 312.104919 26.832001 314.117401 24.773001 315.11554 22.695999 338.112244 27.988001 339.113617 50.650002 340.121124 52.057999 341.128143 45.287998 351.111023 14.585 353.129791 20.156 364.119629 20.84 377.12915 28.049999 404.140381 15.083 405.149231 14.979 495.180084 18.521999 587.212036 16.622999 588.214905 26.92 681.253784 21.738001 END IONS BEGIN IONS TITLE=CCMSLIB00010138855 PEPMASS=397.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodoquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(I)c2c1nccc2 INCHI=InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=UXZFQZANDVDGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138855 SCANS=9131 41.038628 0.13 44.204777 0.233 50.015137 0.588 51.022942 6.871 52.018185 0.202 62.015053 0.114 63.022884 6.015 65.038513 4.201 66.041847 0.223 68.049416 0.201 74.015053 0.781 75.022865 3.443 76.018105 1.323 77.002106 1.864 77.038483 0.346 78.033745 2.528 78.046326 0.143 79.020973 1.421 79.054131 1.066 80.049347 0.327 80.05748 0.107 80.061974 0.259 88.030746 0.101 89.038475 16.653999 89.041016 0.238 90.009918 0.108 90.033714 0.36 90.046265 0.161 91.054092 9.56 92.04937 0.547 92.057358 0.662 94.041206 0.143 95.048981 0.478 96.044304 2.589 98.015038 6.685 99.010292 2.417 99.02285 15.559 100.018082 11.234 102.033737 0.938 103.054184 0.192 104.049339 0.104 105.033379 0.449 105.069733 0.137 107.048996 0.36 108.056786 0.193 109.064842 0.132 115.041588 0.194 116.049332 5.856 117.03334 0.095 118.028648 0.892 119.048973 2.849 119.085365 0.424 120.044266 0.354 120.052353 0.418 121.064644 0.271 124.039192 0.769 126.033699 31.450001 126.036034 0.47 126.03907 0.291 130.028549 0.524 131.036163 0.272 133.028336 0.553 133.064621 0.127 134.05983 4.461 134.072571 0.122 135.043976 0.21 136.051529 0.64 137.055176 0.102 137.059525 1.702 138.06282 0.24 144.035675 0.197 144.0383 0.423 144.04422 100.0 144.046829 0.878 144.050705 0.674 144.055664 1.398 144.064606 1.155 144.070465 0.863 144.078568 0.359 147.031372 0.336 148.039154 2.368 149.059753 0.319 149.707825 0.193 149.713943 0.182 149.716141 0.537 149.724182 0.194 149.731934 0.109 150.030899 0.098 150.067154 0.24 151.06105 0.21 151.075302 8.213 152.078659 1.36 154.039841 0.224 158.023422 0.129 162.054764 0.442 164.08313 0.227 165.054596 1.258 167.070084 0.252 173.514709 0.178 173.518616 0.251 173.521683 0.142 173.524399 0.337 173.527191 0.273 173.532089 0.187 174.018555 6.02 176.034164 9.373 180.07811 1.392 181.083344 0.556 195.101578 3.751 195.121124 0.203 196.105026 0.697 242.954117 2.098 270.949036 23.479 285.936218 2.104 319.154205 2.835 320.157776 1.861 397.853485 9.27 397.915009 0.206 END IONS BEGIN IONS TITLE=CCMSLIB00010138856 PEPMASS=397.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodoquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(I)c2c1nccc2 INCHI=InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=UXZFQZANDVDGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138856 SCANS=9132 44.204777 0.233 79.020973 1.421 80.049332 0.327 89.038193 1.438 91.053925 3.857 92.057121 0.565 95.048859 0.478 116.049118 3.765 119.048866 2.437 119.085365 0.424 120.052338 0.418 124.0392 0.769 126.033485 1.543 131.036163 0.272 133.02829 0.223 134.059723 4.461 136.051086 0.406 137.059494 1.702 138.06282 0.24 144.044113 100.0 144.055756 1.398 144.064606 1.155 144.070465 0.863 144.078568 0.359 147.031372 0.336 148.039139 2.368 149.059967 0.236 150.066681 0.24 151.06105 0.21 151.075302 6.76 152.078674 1.36 162.054764 0.442 164.083023 0.227 165.054611 1.041 167.070084 0.252 173.514709 0.178 173.518616 0.251 173.527191 0.273 173.532089 0.187 174.018616 1.227 176.034271 2.892 180.07811 1.392 181.083344 0.556 195.101608 2.746 195.121124 0.203 196.105072 0.697 242.954147 2.098 270.949097 23.479 285.936218 2.104 319.154205 2.835 320.157776 1.861 397.853485 9.27 397.915009 0.206 END IONS BEGIN IONS TITLE=CCMSLIB00010138857 PEPMASS=397.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodoquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(I)c2c1nccc2 INCHI=InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=UXZFQZANDVDGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138857 SCANS=9133 79.020798 1.421 80.049103 0.297 89.038193 1.438 91.053825 3.857 92.057121 0.565 95.048691 0.478 116.049065 3.765 119.048721 2.437 119.085297 0.297 120.052254 0.418 124.039032 0.361 126.033485 1.543 131.036163 0.272 133.02829 0.223 134.059662 4.461 136.051086 0.406 137.059189 1.632 138.062546 0.24 144.044006 100.0 144.055756 1.398 144.064606 1.155 144.070465 0.863 144.078568 0.359 148.03891 1.389 149.059967 0.236 150.066681 0.24 151.074966 2.461 152.078568 0.531 162.054779 0.442 165.054474 1.041 167.070114 0.209 173.518616 0.251 174.018295 0.446 176.034103 1.304 180.078003 1.059 181.083496 0.449 195.101471 0.588 242.954132 2.098 270.949249 11.901 285.93631 0.917 397.853149 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010138858 PEPMASS=397.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodoquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(I)c2c1nccc2 INCHI=InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=UXZFQZANDVDGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138858 SCANS=9134 44.204777 2.509 79.021233 4.539 80.0495 3.527 119.085487 4.577 137.059769 3.298 144.044647 3.687 148.039368 2.229 151.075439 61.360001 152.078735 12.707 173.514709 1.918 173.532089 2.016 176.034622 2.049 195.101685 29.627001 196.105194 7.484 270.949158 21.267 285.936493 1.988 319.154205 30.587 320.157776 20.079 397.853607 100.0 397.915009 2.225 END IONS BEGIN IONS TITLE=CCMSLIB00010138859 PEPMASS=397.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodoquinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(I)cc(I)c2c1nccc2 INCHI=InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=UXZFQZANDVDGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138859 SCANS=9135 79.021126 2.206 80.049385 0.642 91.054199 3.01 95.049065 0.897 116.049469 1.394 119.049126 3.188 119.085274 0.843 120.052467 0.574 124.039276 1.749 134.059982 2.665 137.059723 3.869 138.063126 0.469 144.044373 100.0 144.07048 0.503 147.031372 0.765 148.039246 5.385 151.06105 0.478 151.075302 15.372 152.078659 3.092 162.054733 0.725 164.083023 0.517 165.054932 1.027 167.070053 0.574 173.527191 0.621 174.018723 2.79 176.034317 6.575 180.078201 3.166 181.083221 1.264 195.101562 6.151 195.121124 0.461 196.10495 1.585 242.954163 2.472 270.949005 53.389 285.936157 4.785 397.852936 3.923 END IONS BEGIN IONS TITLE=CCMSLIB00010138860 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138860 SCANS=9136 40.240761 0.519 42.033653 0.502 43.131332 0.568 44.049259 25.924 44.051594 1.236 49.695522 0.379 83.060181 0.366 86.095856 100.0 86.101952 4.364 86.105026 3.095 86.108269 1.02 95.048744 0.457 121.064415 0.588 125.05957 0.246 138.067017 0.623 139.07518 0.492 147.067383 0.523 149.703888 0.184 149.709518 0.317 149.711639 0.343 149.714996 1.195 149.717789 0.881 149.719864 0.371 149.725723 0.316 151.075119 0.381 153.090775 0.547 163.06221 0.482 173.521881 0.555 173.524963 0.648 178.086105 0.538 182.07077 0.524 184.075714 0.289 195.055252 0.375 205.063507 0.402 207.055176 0.248 209.070938 0.167 209.08197 1.204 210.089355 0.519 211.097366 0.664 212.07077 0.397 222.078812 0.225 223.050171 0.224 223.09758 2.574 224.105438 0.218 224.128143 0.561 224.630173 0.571 233.058228 0.39 233.082367 0.216 235.097443 0.499 236.081573 0.214 238.073517 0.456 239.093399 0.721 246.089539 0.168 249.101013 0.423 250.108704 1.216 254.117691 0.834 261.101318 0.172 262.108704 0.372 263.092987 0.439 264.077026 0.214 274.08493 0.224 274.108704 0.333 275.116791 1.241 276.124847 0.642 277.108856 0.195 278.115509 0.363 280.107971 0.302 286.108246 0.175 287.116821 0.279 288.08783 0.169 288.125 0.969 290.10376 1.01 290.139801 0.638 302.10379 0.265 302.139954 0.878 303.111572 0.441 304.119415 2.727 305.103058 0.311 312.125 0.549 313.132141 0.448 314.104004 0.244 314.140778 0.365 315.111176 0.545 316.118713 0.635 316.156952 0.378 318.134644 0.271 319.118652 0.335 321.134216 0.444 330.09845 0.209 330.134888 5.694 331.106537 3.755 332.114136 0.567 342.134949 0.652 344.150665 1.723 346.129669 4.551 347.137207 0.519 356.150391 1.11 358.130066 1.112 362.16098 22.086 371.137878 0.439 372.145508 2.522 373.154083 0.505 386.162262 0.412 388.17688 20.712999 447.250824 19.346001 END IONS BEGIN IONS TITLE=CCMSLIB00010138861 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138861 SCANS=9137 40.240761 0.519 42.033653 0.502 43.131565 0.568 44.049259 25.924 44.051594 1.236 49.695522 0.379 83.06012 0.366 86.095856 100.0 86.101952 4.364 86.105026 3.095 86.108269 1.02 95.04863 0.457 121.064415 0.588 138.067017 0.623 139.07518 0.492 147.067383 0.523 151.075119 0.381 153.090775 0.547 163.06221 0.482 173.521408 0.555 173.524857 0.599 178.086105 0.538 182.07077 0.524 209.08197 1.204 210.089355 0.519 211.097366 0.664 223.09758 2.574 224.128143 0.561 224.630173 0.571 235.09729 0.499 239.093399 0.721 249.101013 0.423 250.108704 1.216 254.117691 0.834 263.093475 0.439 278.115509 0.363 288.125 0.969 290.139801 0.638 302.139954 0.878 304.120056 0.644 312.125 0.549 313.132141 0.448 314.140778 0.365 315.110779 0.366 316.118408 0.635 316.156952 0.378 321.133972 0.363 330.134918 5.694 331.108673 0.604 332.114502 0.468 342.134949 0.652 344.150665 1.723 346.12973 4.386 356.150391 1.11 358.130066 1.112 362.161102 22.086 371.137878 0.439 372.145508 2.522 373.154083 0.505 386.162262 0.412 388.177032 20.712999 447.250824 19.346001 END IONS BEGIN IONS TITLE=CCMSLIB00010138862 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138862 SCANS=9138 42.033653 1.007 44.049278 51.991001 44.051628 2.479 83.06012 0.735 86.09597 100.0 86.101997 2.398 86.105309 2.181 95.04863 0.916 121.064415 1.18 138.067017 1.249 139.07518 0.988 147.067383 1.05 151.075119 0.764 153.090775 1.096 163.06221 0.967 173.523651 1.11 178.086105 1.078 182.07077 1.051 209.08197 2.416 210.089355 1.042 211.097366 1.331 223.09758 5.162 235.09729 1.002 239.093399 1.447 249.101013 0.849 250.108704 2.439 254.117691 1.673 263.093475 0.881 278.115509 0.729 288.125 1.943 290.139801 1.28 302.139954 1.762 304.120056 1.292 312.125 1.101 313.132141 0.899 314.140778 0.732 315.110779 0.733 316.118408 1.274 316.156952 0.758 321.133972 0.727 330.134918 11.419 331.108673 1.212 332.114502 0.938 342.134949 1.307 344.150665 3.456 346.12973 8.797 356.150391 2.226 358.130066 2.229 362.161133 9.571 371.137878 0.881 372.145508 5.059 373.1539 1.014 386.162262 0.827 388.176666 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010138863 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138863 SCANS=9139 40.240761 0.519 43.131565 0.568 44.049164 5.583 44.051502 0.484 86.095734 100.0 86.101929 4.364 86.104828 3.095 86.108269 1.02 173.521408 0.555 173.524734 0.599 362.161011 22.086 373.154297 0.441 388.176971 20.712999 447.250793 2.681 END IONS BEGIN IONS TITLE=CCMSLIB00010138864 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138864 SCANS=9140 44.04929 2.943 49.695522 0.902 86.096008 100.0 86.101997 2.458 86.105362 2.093 173.526123 1.373 224.128143 1.334 224.630173 1.359 362.161194 36.058998 388.177216 26.780001 447.250824 46.012001 END IONS BEGIN IONS TITLE=CCMSLIB00010138865 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138865 SCANS=9141 42.033653 1.007 44.049267 51.991001 44.051628 2.479 44.052677 1.703 83.06012 0.735 86.095955 100.0 86.101997 2.398 86.105309 2.181 95.04863 0.916 121.064415 1.18 138.067017 1.249 139.07518 0.988 147.067383 1.05 151.075119 0.764 153.090775 1.096 163.06221 0.967 173.523651 1.11 178.086105 1.078 182.07077 1.051 209.08197 2.416 210.089355 1.042 211.097366 1.331 223.09758 5.162 235.09729 1.002 239.093399 1.447 249.101013 0.849 250.108704 2.439 254.117691 1.673 263.093475 0.881 278.115509 0.729 288.125 1.943 290.139801 1.28 302.139954 1.762 304.120056 1.292 312.125 1.101 313.132141 0.899 314.140778 0.732 315.110779 0.733 316.118408 1.274 316.156952 0.758 321.133972 0.727 330.134918 11.419 331.108673 1.212 332.114502 0.938 342.134949 1.307 344.150665 3.456 346.129669 8.797 356.150391 2.226 358.130066 2.229 362.161072 9.571 371.137878 0.881 372.145508 5.059 373.1539 1.014 386.162262 0.827 388.176666 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010138866 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138866 SCANS=9142 40.240761 0.519 43.131565 0.568 44.049133 5.583 44.051502 0.484 86.095688 100.0 86.101929 4.364 86.104828 3.095 86.108269 1.02 173.521408 0.555 362.160889 22.086 373.154297 0.441 388.176819 20.712999 447.250793 2.681 END IONS BEGIN IONS TITLE=CCMSLIB00010138867 PEPMASS=447.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Erdafitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1 INCHI=InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 INCHIAUX=OLAHOMJCDNXHFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138867 SCANS=9143 44.04929 2.943 49.695522 0.902 86.095978 100.0 86.101997 2.458 86.105362 2.093 173.526505 1.286 224.128143 1.334 224.630173 1.359 362.161072 36.058998 388.177032 26.780001 447.250641 46.012001 END IONS BEGIN IONS TITLE=CCMSLIB00010138868 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138868 SCANS=9144 42.033756 1.37 43.041546 0.429 44.049332 0.438 56.049362 0.336 58.064915 73.170998 58.068451 1.952 58.071697 0.845 71.072533 0.648 86.096123 100.0 86.102036 2.131 86.10553 1.72 86.108292 0.948 86.112114 0.402 89.038536 0.271 91.054268 0.235 105.069824 0.153 149.700531 0.136 149.712708 0.403 149.715561 0.632 149.718765 0.497 149.720108 0.13 149.72319 0.261 156.08078 0.136 158.096512 0.131 163.054306 0.362 164.062042 0.257 165.069977 1.722 166.065231 0.171 173.518829 0.259 173.52179 0.256 173.524307 0.36 173.526337 0.255 176.062271 0.139 179.085861 0.153 190.065216 0.894 191.073044 2.377 192.080887 2.958 201.034119 0.256 203.073517 0.178 204.080994 0.614 206.096619 0.622 207.104462 0.962 218.096832 0.162 220.11232 1.888 226.04213 0.703 227.049911 7.642 234.127884 0.619 235.135803 2.091 242.073395 6.527 254.073029 0.195 270.104706 3.928 315.16275 18.125999 END IONS BEGIN IONS TITLE=CCMSLIB00010138869 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138869 SCANS=9145 42.033756 1.37 43.041546 0.429 44.049332 0.438 56.049362 0.336 58.064915 73.170998 58.068451 1.952 58.071697 0.845 71.072533 0.648 86.096123 100.0 86.102036 2.131 86.10553 1.72 86.108292 0.948 86.112114 0.402 173.518829 0.259 173.524551 0.308 206.096603 0.276 207.104385 0.893 220.11235 1.405 227.050034 5.015 234.127533 0.354 235.136215 0.612 242.073669 3.559 270.104919 2.233 315.16275 18.125999 END IONS BEGIN IONS TITLE=CCMSLIB00010138870 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138870 SCANS=9146 42.033718 1.873 43.041546 0.587 44.049332 0.599 56.049362 0.46 58.064896 100.0 58.068474 2.668 58.071732 1.155 71.072533 0.886 86.096107 57.752998 86.102081 0.997 86.105484 0.999 86.108253 0.63 173.518829 0.354 206.096603 0.378 207.104385 1.22 220.11235 1.92 227.050034 6.853 234.127533 0.484 235.135864 0.496 242.073654 4.247 END IONS BEGIN IONS TITLE=CCMSLIB00010138871 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138871 SCANS=9147 42.033909 0.369 58.06498 33.220001 58.068398 0.759 58.071606 0.332 86.096207 100.0 86.101852 1.138 86.105705 1.55 86.108315 0.948 86.112114 0.402 173.523575 0.292 235.136414 0.612 242.073837 3.559 270.105225 2.233 315.163513 1.657 END IONS BEGIN IONS TITLE=CCMSLIB00010138872 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138872 SCANS=9148 58.064846 15.313 58.068432 0.498 86.096031 100.0 86.102119 2.412 86.105385 1.948 86.108292 1.021 173.525467 0.349 242.073212 1.474 270.104553 2.43 315.162659 20.523001 END IONS BEGIN IONS TITLE=CCMSLIB00010138873 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138873 SCANS=9149 42.033699 1.873 43.041546 0.587 44.049332 0.599 56.049362 0.46 58.064869 100.0 58.068489 2.668 58.070068 2.394 58.071732 1.155 71.072533 0.886 86.096077 57.752998 86.102081 0.997 86.105484 0.999 86.108253 0.63 173.518829 0.354 206.096603 0.378 207.104385 1.22 220.112259 1.92 227.049988 6.853 234.127533 0.484 235.135864 0.496 242.073532 4.247 END IONS BEGIN IONS TITLE=CCMSLIB00010138874 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138874 SCANS=9150 42.033909 0.369 58.064976 33.220001 58.068398 0.759 58.070129 0.668 58.071606 0.332 86.096199 100.0 86.10186 1.138 86.105705 1.55 86.108315 0.948 86.112114 0.402 173.523575 0.292 235.136414 0.612 242.073807 3.559 270.105164 2.233 315.163452 1.657 END IONS BEGIN IONS TITLE=CCMSLIB00010138875 PEPMASS=315.162 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=MCE-DRUG NAME=clomipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138875 SCANS=9151 58.064842 15.313 58.068432 0.498 86.096024 100.0 86.102097 2.412 86.105377 1.948 86.108292 1.021 242.073135 1.474 270.104584 2.43 315.162659 20.523001 END IONS BEGIN IONS TITLE=CCMSLIB00010138881 PEPMASS=343.124 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=MCE-DRUG NAME=alpha-lactose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138881 SCANS=9157 41.038658 8.05 43.017887 9.868 43.054321 0.794 45.033508 16.806 50.015167 0.403 51.022987 2.352 53.038605 5.52 55.017872 8.267 57.03347 9.523 59.049164 1.157 61.02832 68.945 61.033794 1.476 67.017822 0.859 69.033447 17.459999 71.012764 0.505 71.049103 2.127 73.028297 21.347 81.033424 4.911 83.012772 1.05 85.028328 67.746002 85.030769 1.172 85.033791 1.249 85.037453 1.136 87.044029 1.873 91.038834 39.217999 91.045135 0.702 97.024651 0.407 97.028397 90.655998 97.031296 1.291 99.044022 4.41 101.023392 0.98 103.03878 5.718 109.028412 7.791 115.038918 2.718 117.054451 1.321 127.038872 45.299999 127.047447 0.626 127.050041 0.65 145.049515 82.134003 149.712463 0.632 149.714554 0.908 149.717758 0.582 163.060165 100.0 173.522736 0.754 173.525726 0.851 325.114166 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138882 PEPMASS=343.124 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=MCE-DRUG NAME=alpha-lactose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138882 SCANS=9158 41.038509 0.762 43.017769 8.743 45.033398 11.858 53.038456 2.304 55.017723 2.138 57.033333 8.001 59.049114 0.674 61.028229 68.945 61.033794 1.476 69.033287 13.967 71.048981 1.606 73.028198 21.347 81.033272 4.911 85.028175 64.316002 85.033791 1.249 85.037453 1.136 87.043922 1.349 91.038773 39.217999 91.045135 0.702 97.028206 23.547001 99.043823 2.687 101.023384 0.98 103.03878 5.718 109.028305 3.682 115.038887 2.718 117.054451 1.321 127.038849 45.299999 127.047447 0.626 127.050041 0.65 145.049515 82.134003 149.712463 0.632 163.060165 100.0 173.52533 0.851 325.114166 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138883 PEPMASS=343.124 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=MCE-DRUG NAME=alpha-lactose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138883 SCANS=9159 41.038509 1.106 43.017769 12.681 45.033398 17.200001 53.038456 3.343 55.017723 3.1 57.03334 11.605 59.049114 0.978 61.028233 100.0 61.032009 1.95 61.033794 2.14 69.033279 20.259001 71.048981 2.329 73.028198 30.962 81.033272 7.124 85.028183 93.286003 85.033722 1.812 87.043922 1.956 91.038788 22.655001 97.028198 27.016001 99.043854 3.898 101.023384 1.422 109.028275 5.34 115.038986 1.276 127.038826 6.893 145.049103 1.758 END IONS BEGIN IONS TITLE=CCMSLIB00010138884 PEPMASS=343.124 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=MCE-DRUG NAME=alpha-lactose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138884 SCANS=9160 57.033306 1.104 61.028206 6.968 69.033318 0.868 73.028229 2.14 85.028152 44.568001 85.033737 0.814 91.03875 24.732 97.028191 18.927999 99.04377 1.587 103.03875 5.718 109.028305 1.461 115.038918 2.041 117.054489 0.883 127.038818 34.544998 127.050041 0.65 145.049484 82.134003 163.06012 100.0 173.52533 0.851 325.114166 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010138885 PEPMASS=343.124 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=MCE-DRUG NAME=alpha-lactose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138885 SCANS=9161 57.033321 2.512 61.028206 14.978 69.03331 2.615 73.028191 5.625 85.028191 86.749001 85.033928 1.238 85.037453 1.564 91.03878 53.992001 91.045135 0.966 97.028229 32.417999 99.043816 2.989 103.038826 4.293 109.028358 2.864 115.038834 3.742 117.05442 1.819 127.038879 62.365002 127.047447 0.862 145.049545 100.0 149.712463 0.87 163.060242 78.907997 END IONS BEGIN IONS TITLE=CCMSLIB00010138896 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GLYCOCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138896 SCANS=9172 43.017788 1.978 46.031925 1.929 46.033962 2.489 55.017754 1.517 55.054192 13.53 57.069778 3.755 67.054077 17.934 69.069756 6.046 76.03923 47.044998 76.044052 0.916 76.046661 0.819 79.021103 0.902 79.054092 11.886 81.069748 33.882 83.049095 1.208 83.085373 7.34 85.064644 18.493 91.054115 11.295 93.069756 26.306 95.048882 1.593 95.085396 30.891001 97.064651 0.988 97.101097 2.126 98.059952 0.849 105.069771 23.295 105.07798 1.091 107.085411 34.372002 107.093979 0.975 109.06472 1.659 109.101082 19.620001 111.080276 2.106 112.075546 2.05 115.054237 0.561 117.069801 2.944 119.085457 24.287001 119.095642 0.87 121.101089 22.584 123.080429 1.95 123.116776 3.574 125.096046 2.219 128.061981 0.544 129.069931 2.001 131.085495 12.692 133.101181 28.007999 133.112915 1.007 135.080368 1.064 135.116837 18.607 137.096085 2.698 138.091095 1.23 141.069794 0.599 142.077621 0.803 143.085587 6.175 144.093353 1.228 145.101151 21.086 147.116852 24.860001 147.130539 1.044 149.09613 2.793 149.132477 14.014 149.701324 0.805 149.706772 1.329 149.71312 2.119 149.715881 4.259 149.718552 0.97 149.723404 1.639 149.728806 1.131 149.734085 0.592 149.743973 0.497 151.111664 1.641 152.062012 1.796 152.106903 0.883 153.069641 0.618 155.08551 2.243 156.065582 1.16 157.101196 8.436 158.081161 23.841999 159.116852 21.650999 161.096085 1.424 161.132507 17.605 163.05423 0.505 163.111862 8.512 163.14827 3.436 165.069901 1.144 169.101288 4.62 171.117111 8.089 172.097 2.156 173.132706 11.219 173.51886 1.574 173.523407 1.899 173.526169 1.527 173.531906 0.918 175.112091 4.854 175.148285 11.769 177.127655 9.407 177.164215 0.859 183.117249 4.54 184.096924 0.733 185.132751 8.203 186.112671 1.291 187.111328 1.064 187.148453 8.865 189.127502 4.311 189.163864 8.997 191.143341 2.206 195.116974 1.062 197.132629 3.422 198.112473 0.922 199.148224 8.224 200.128525 1.155 201.163879 17.268 203.143585 1.603 203.179596 3.431 205.159103 0.573 209.132614 0.926 210.112946 0.679 211.148575 8.148 212.128372 3.351 213.164261 8.905 215.144394 1.115 215.179718 11.639 217.159485 1.505 217.195465 1.317 224.128433 2.79 225.164291 3.742 226.14389 4.053 227.180069 3.573 229.158844 2.41 229.195358 2.604 231.17485 1.29 238.143967 8.704 239.179977 5.907 240.159561 1.399 241.195343 1.907 243.174591 1.451 243.210876 4.389 245.190262 0.607 250.143967 1.979 252.1595 5.616 253.195541 1.508 254.203842 7.1 255.211929 1.687 257.18985 1.978 264.159668 3.148 265.195648 1.511 266.175354 2.97 278.175323 2.306 279.211517 1.13 280.190857 1.034 292.19104 1.57 297.258118 0.938 304.191223 1.974 306.206604 1.346 318.206451 0.848 321.257843 10.182 332.222351 2.002 339.26828 20.024 396.289185 0.558 414.300232 100.0 414.347626 1.677 432.31076 25.855 END IONS BEGIN IONS TITLE=CCMSLIB00010138897 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GLYCOCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138897 SCANS=9173 43.017788 1.978 46.031925 1.929 46.034389 2.489 55.017715 1.517 55.054104 13.53 57.069778 3.755 67.054039 17.934 69.06971 6.046 76.039124 47.044998 76.044052 0.916 76.046661 0.819 79.021103 0.902 79.054039 11.886 81.069702 33.882 83.049095 1.208 83.085335 7.34 85.064613 18.493 91.054062 11.295 93.069695 26.306 95.048882 1.593 95.08535 30.891001 97.06456 0.988 97.101089 2.126 98.059952 0.849 105.069725 23.295 105.07798 1.091 107.085358 34.372002 107.093979 0.975 109.064713 1.659 109.101051 19.620001 111.080215 2.106 112.075432 2.05 117.069763 2.944 119.085426 24.287001 119.095642 0.87 121.101059 22.584 123.080399 1.95 123.11673 3.574 125.096008 2.219 129.070023 2.001 131.08548 12.692 133.101166 28.007999 133.112915 1.007 135.080368 1.064 135.116821 18.607 137.096069 2.698 138.091095 1.23 143.085587 6.175 144.093353 1.228 145.101135 21.086 147.116837 24.860001 147.130539 1.044 149.0961 2.793 149.132446 14.014 151.111664 1.641 152.106903 0.883 155.085419 2.243 156.065735 1.16 157.101181 8.436 158.080994 16.504999 159.116837 21.650999 161.096085 1.424 161.132462 17.605 163.111877 8.512 163.148361 3.436 169.101273 4.62 171.117142 8.089 172.097122 1.19 173.132706 11.219 173.51886 1.574 173.531906 0.918 175.112122 4.854 175.148239 10.216 177.127716 9.407 177.164444 0.859 183.117294 4.54 185.132797 8.203 187.111328 1.064 187.14856 8.865 189.127472 4.311 189.163788 6.821 191.143448 2.206 195.116974 1.062 197.132675 3.422 199.148209 8.224 201.163818 17.268 203.14386 1.368 203.179581 2.334 209.132614 0.926 211.148651 8.148 212.128235 1.644 213.164337 8.905 215.144394 1.115 215.179749 9.121 217.159592 1.505 217.195572 0.968 224.128433 1.827 225.16449 3.742 226.143784 2.806 227.180344 3.573 229.158707 2.41 229.195435 1.629 231.17511 1.29 238.143875 7.198 239.180084 5.907 240.159454 1.225 241.195328 1.907 243.174347 1.451 243.210678 2.48 250.144119 1.775 252.159485 4.59 253.195541 1.508 254.203842 7.1 255.211929 1.687 257.189301 1.365 264.159943 1.91 265.195831 1.511 266.175446 1.835 278.175171 2.181 279.211517 1.13 292.191071 1.57 304.191498 1.661 321.257843 7.097 332.222595 1.565 339.268372 14.64 414.300201 100.0 414.347626 1.677 432.31076 25.855 END IONS BEGIN IONS TITLE=CCMSLIB00010138898 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GLYCOCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138898 SCANS=9174 43.017788 4.205 55.017715 3.225 55.054104 28.76 57.069778 7.981 67.054039 38.122002 69.06971 12.851 76.039131 100.0 76.044052 1.947 76.046661 1.74 79.021103 1.917 79.054039 25.266001 81.069702 72.019997 83.049095 2.569 83.085335 15.603 85.064606 39.310001 91.054062 24.007999 93.069695 55.917 95.048882 3.387 95.08535 65.664001 97.06456 2.1 97.101089 4.519 98.059952 1.804 105.069725 49.515999 105.07798 2.318 107.085358 73.061996 107.093979 2.073 109.064713 3.526 109.101051 41.705002 111.080215 4.476 112.075432 4.357 117.069763 6.258 119.085426 51.625 119.095642 1.848 121.101051 48.006001 123.080399 4.145 123.11673 7.598 125.096008 4.718 129.070023 4.252 131.08548 26.978001 133.101166 59.535 133.112915 2.141 135.080368 2.261 135.116806 39.550999 137.096069 5.735 138.091095 2.614 143.085587 13.126 144.093353 2.61 145.101135 44.820999 147.116867 52.844002 147.130539 2.219 149.0961 5.937 149.132477 29.788 151.111664 3.489 152.106903 1.876 155.085419 4.768 156.066177 2.138 157.101181 17.931999 158.081161 14.333 159.116837 46.022999 161.096085 3.026 161.132538 37.423 163.111877 18.093 163.148392 7.303 169.101273 9.82 171.117142 17.195 173.132706 23.848 173.519592 3.345 175.112122 10.317 175.148376 21.715 177.127731 19.996 177.164444 1.826 183.117294 9.65 185.132797 17.437 187.111328 2.261 187.14856 18.843 189.127472 9.164 189.164078 10.124 191.143448 4.69 195.116974 2.257 197.132675 7.274 199.148209 17.482 201.164047 36.705002 203.14386 2.909 203.180405 3.498 209.132614 1.969 211.148605 17.32 213.164337 18.93 215.144394 2.37 215.180038 19.388 217.159592 3.2 225.16449 7.954 227.180344 7.595 229.158707 5.122 229.195984 2.615 231.17511 2.742 239.180084 12.555 241.195328 4.053 243.174347 3.085 243.209641 2.118 253.195541 3.205 254.203842 15.091 255.211929 3.587 257.189301 2.902 265.195831 3.211 279.211517 2.402 321.258453 6.167 339.27002 2.655 END IONS BEGIN IONS TITLE=CCMSLIB00010138899 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GLYCOCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138899 SCANS=9175 46.031712 1.258 46.034309 2.489 76.038666 4.613 149.131866 1.886 158.080536 8.024 161.131638 2.075 173.518051 1.417 175.147583 3.459 189.16301 3.313 201.163055 3.803 203.178741 1.098 215.178894 2.309 226.14328 1.076 238.143402 3.22 252.159561 1.488 321.257446 2.502 339.268311 7.751 414.300354 100.0 432.310822 25.855 END IONS BEGIN IONS TITLE=CCMSLIB00010138900 PEPMASS=450.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GLYCOCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138900 SCANS=9176 46.032066 2.213 46.03458 1.188 76.039261 15.849 85.06469 1.222 121.101173 1.456 135.116898 2.973 147.116592 2.717 149.132599 4.79 156.065338 1.331 158.081161 18.931999 161.132538 7.175 163.14827 1.792 172.097122 1.365 173.531906 1.053 175.148346 10.078 177.127594 1.431 189.163956 7.824 201.163727 11.655 203.179382 2.677 211.149017 1.059 212.128235 1.886 215.179642 8.218 217.195572 1.11 224.128433 2.096 226.143982 3.219 229.195007 1.868 238.144089 8.257 240.159454 1.406 243.21109 2.844 250.144119 2.036 252.15947 5.265 264.159943 2.191 266.175446 2.105 278.175171 2.502 292.191071 1.801 304.191498 1.905 321.257751 8.141 332.222595 1.796 339.26828 16.792999 414.300049 100.0 414.347626 1.924 432.310486 8.011 END IONS BEGIN IONS TITLE=CCMSLIB00010138901 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138901 SCANS=9177 41.038616 0.39 43.01786 0.04 43.054241 0.122 50.015106 0.307 51.022903 6.524 52.030716 0.121 53.038548 1.319 54.008545 0.082 54.287785 0.083 54.290974 0.093 55.017826 0.293 55.054157 31.861 55.056225 0.154 55.058777 0.132 58.932552 0.142 59.940346 0.13 61.010357 0.119 63.022827 0.077 63.997623 0.088 65.03849 2.313 66.04628 0.224 67.054131 0.057 69.069733 1.688 75.022858 0.07 76.030647 0.092 77.035889 0.077 77.038452 10.937 77.040993 0.1 78.04628 0.399 79.020927 0.578 79.054169 0.133 81.016563 0.115 81.033424 0.093 91.050835 0.059 91.0541 14.221 91.056763 0.203 93.069733 15.51 93.072433 0.186 94.041214 0.763 95.045464 0.112 95.049026 13.265 95.05188 0.176 95.085411 0.199 97.101105 15.887 97.103996 0.248 102.046295 0.405 103.050064 0.086 103.0541 16.962 103.057503 0.243 105.044617 2.117 105.927925 0.059 111.043976 0.079 118.065056 0.041 119.049095 0.075 120.057022 0.042 121.053741 0.073 121.059486 0.537 121.064644 100.0 121.067169 1.319 121.06971 0.701 121.072983 0.203 121.077278 0.079 121.084801 0.132 123.938721 0.039 137.954239 0.743 149.713303 0.04 149.716339 0.189 149.71875 0.042 152.951202 0.148 153.954651 0.04 155.964615 0.154 173.52243 0.098 173.525467 0.09 181.944305 0.371 199.955032 0.322 217.095062 0.103 217.109344 0.354 217.119476 0.274 217.158844 50.733002 217.198425 0.237 217.208252 0.346 217.222 0.121 217.946823 0.078 246.185394 1.42 264.196167 0.77 END IONS BEGIN IONS TITLE=CCMSLIB00010138902 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138902 SCANS=9178 53.03833 0.268 54.008545 0.162 54.287785 0.163 54.290974 0.183 55.054005 9.251 55.058777 0.26 61.010357 0.235 69.069504 0.684 77.038315 0.38 79.020767 0.926 81.016563 0.227 91.053833 2.954 93.069466 6.22 95.048683 1.949 97.100937 1.854 103.05378 4.091 105.04438 0.394 121.064491 26.299 121.073296 0.399 121.084801 0.26 137.954163 0.216 173.521851 0.193 181.944366 0.732 199.955093 0.635 217.095062 0.203 217.109344 0.697 217.119476 0.539 217.158844 100.0 217.198425 0.467 217.208252 0.682 217.222 0.238 217.946823 0.154 246.185394 2.798 264.196167 1.518 END IONS BEGIN IONS TITLE=CCMSLIB00010138903 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138903 SCANS=9179 53.03833 1.193 54.008545 0.722 55.053955 41.174999 55.058777 1.157 61.010357 1.047 69.069504 3.043 77.038315 1.692 79.020767 4.119 81.016563 1.011 91.053833 13.149 93.069466 27.684999 95.048683 8.673 97.100792 8.252 103.05378 18.205999 105.04438 1.753 121.064415 100.0 121.07328 1.649 121.084984 0.882 137.953766 0.961 173.521851 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010138904 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138904 SCANS=9180 54.287785 0.163 54.290974 0.183 55.055317 0.249 97.101631 0.37 121.064629 12.218 121.0728 0.182 181.944489 0.732 199.955185 0.553 217.095047 0.203 217.109451 0.697 217.1194 0.539 217.158844 100.0 217.198364 0.467 217.20845 0.682 217.222 0.238 217.946823 0.154 246.185455 2.798 264.196228 1.518 END IONS BEGIN IONS TITLE=CCMSLIB00010138905 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138905 SCANS=9181 55.054756 0.24 97.100952 1.602 121.064499 36.167 121.07354 0.548 121.084656 0.357 137.95459 0.275 181.944214 0.764 199.955002 0.874 217.095093 0.223 217.109207 0.662 217.119583 0.515 217.158859 100.0 217.198486 0.577 217.208008 0.779 217.221985 0.231 246.185013 0.539 264.195587 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010138906 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138906 SCANS=9182 41.026005 0.95 41.038624 0.121 42.033764 0.675 43.017841 0.084 43.041492 0.719 44.049362 1.018 47.02911 0.51 51.022911 0.179 51.354443 0.518 51.357552 0.725 53.001892 0.164 53.038433 3.838 54.033699 0.432 55.0177 0.185 55.041626 0.077 55.054001 1.978 56.045643 0.34 56.049263 39.611 56.052422 1.496 56.055679 0.432 58.064804 1.43 59.028934 0.355 60.024204 0.249 67.053902 0.441 68.049141 2.093 69.056938 0.732 69.06955 0.355 70.064781 0.823 73.044479 7.849 73.049156 0.199 73.051323 0.132 74.039711 1.812 77.038429 0.055 79.053894 0.241 80.049065 0.137 81.056854 0.162 82.064758 0.141 84.080513 0.108 88.055298 1.946 89.063133 4.705 90.070976 1.011 91.05397 0.269 95.048927 0.18 96.080421 0.34 102.04641 0.052 102.071007 3.363 103.054039 0.265 105.06955 0.129 107.048859 1.135 109.02803 0.137 109.064484 0.107 115.0541 0.148 116.076012 0.455 116.086662 100.0 116.089005 0.406 116.091637 0.314 116.095764 1.668 116.101181 1.387 116.10556 0.993 116.111488 0.416 116.116714 0.194 119.04895 0.136 121.028183 0.243 121.064461 0.435 123.043762 0.407 126.046371 0.053 131.048859 0.774 132.056824 0.051 133.064545 0.594 135.043823 0.148 137.059433 0.36 141.069763 0.106 144.056854 0.139 145.064453 0.309 149.688858 0.049 149.695877 0.056 149.699249 0.053 149.702606 0.094 149.706268 0.131 149.7099 0.163 149.713272 0.202 149.716446 0.255 149.7202 0.198 149.724594 0.148 149.72818 0.108 149.731705 0.074 149.735092 0.053 149.738541 0.049 149.741913 0.053 150.091034 0.221 152.061905 0.094 153.069702 0.14 154.077484 0.098 157.064545 0.12 159.04393 0.054 160.051712 0.121 165.069717 0.208 167.084991 0.106 169.064728 0.225 170.072647 0.113 173.518478 0.144 173.523193 0.19 173.52652 0.184 177.069977 0.053 178.077667 0.653 179.085556 0.421 181.064606 0.374 182.072418 0.354 183.080414 0.378 184.051819 0.125 189.069824 0.309 191.085571 0.136 194.072433 0.149 195.080719 0.17 197.059708 0.179 197.095642 0.224 198.067368 0.054 202.078018 0.106 205.064667 0.142 206.072327 0.067 207.080475 0.666 209.09639 0.182 210.06752 0.531 210.128922 0.311 211.075531 0.342 218.072586 0.13 219.080536 0.181 220.088608 0.14 221.059631 0.053 221.0961 0.145 223.075531 0.541 224.083176 0.177 225.091095 0.581 226.077499 0.065 226.124344 0.135 231.081573 0.124 234.067886 0.186 235.07547 0.638 235.112167 0.111 236.083282 0.427 237.091141 0.804 239.070557 0.296 239.085312 0.108 245.096619 0.109 247.075821 0.16 248.083069 0.145 249.091446 0.365 250.098755 0.127 251.070541 0.192 251.106567 0.143 252.078888 0.152 252.093155 0.047 253.085983 14.303 261.091156 0.125 263.107056 0.669 264.114075 0.138 265.085968 0.358 266.093506 0.122 267.101105 0.102 279.101471 0.202 292.133362 0.233 305.119049 0.111 325.123138 0.341 331.096863 0.424 345.111877 0.105 346.11972 0.186 358.120453 0.205 359.127869 0.185 373.143036 0.245 462.052826 0.205 462.088501 0.121 462.207214 30.353001 462.358795 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010138907 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138907 SCANS=9183 41.025898 0.178 42.033691 0.675 43.041492 0.719 44.049297 1.018 47.028988 0.154 51.354443 0.518 51.357552 0.725 53.001892 0.164 53.038319 3.524 54.033489 0.155 55.017616 0.185 55.053959 1.978 56.045643 0.34 56.049183 39.611 56.052479 1.496 56.055679 0.432 58.064804 1.43 59.028858 0.355 60.024155 0.249 67.053864 0.441 68.049088 2.093 69.056915 0.732 69.069481 0.355 70.064743 0.823 73.044418 7.849 73.049156 0.199 73.051323 0.132 74.039673 1.812 79.053818 0.241 80.048943 0.137 81.056854 0.162 82.064758 0.141 84.080513 0.108 88.05529 1.946 89.063133 4.705 90.07093 1.011 91.053864 0.269 95.048737 0.178 96.080421 0.34 102.070953 3.363 105.06955 0.129 107.048775 1.135 109.02803 0.137 109.064484 0.107 116.076012 0.455 116.086578 100.0 116.095825 1.668 116.101181 1.387 116.10556 0.993 116.111488 0.416 116.116714 0.194 119.048927 0.136 121.028168 0.243 121.064461 0.435 123.043762 0.407 131.048737 0.76 133.064545 0.594 135.043823 0.148 137.059433 0.36 141.069931 0.106 144.05687 0.139 145.064453 0.309 150.091034 0.221 157.064545 0.12 165.069656 0.144 167.084991 0.106 169.064728 0.225 170.072647 0.113 173.518478 0.144 173.523041 0.19 173.526642 0.184 178.077911 0.115 179.085709 0.421 181.064484 0.172 182.072327 0.191 183.080444 0.378 189.070267 0.116 191.085571 0.136 194.072433 0.149 195.080917 0.17 197.05986 0.179 197.095551 0.224 202.078018 0.106 207.080551 0.666 209.09639 0.182 210.067566 0.531 210.128922 0.311 211.075531 0.342 218.072617 0.13 219.080536 0.181 220.088608 0.14 221.0961 0.145 223.075562 0.541 224.08313 0.177 225.091156 0.581 226.124344 0.135 231.081573 0.124 234.068451 0.153 235.075516 0.638 235.112167 0.111 236.083374 0.427 237.091232 0.804 239.070557 0.296 245.096619 0.109 247.075897 0.16 248.083069 0.145 249.091446 0.365 250.098755 0.127 251.070541 0.192 251.106567 0.143 252.078888 0.152 253.08606 14.303 261.091156 0.125 263.107056 0.669 264.114075 0.138 265.085968 0.358 266.093506 0.122 267.101105 0.102 279.101471 0.202 292.133362 0.233 305.119049 0.111 325.123138 0.341 331.096863 0.424 345.111877 0.105 346.11972 0.186 358.120453 0.205 359.127869 0.185 373.143036 0.245 462.052826 0.205 462.088501 0.121 462.207214 30.353001 462.358795 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010138908 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138908 SCANS=9184 41.025898 0.35 42.033691 1.33 43.041496 1.416 44.049297 2.006 47.028988 0.304 53.001892 0.324 53.038319 6.944 54.033489 0.306 55.01757 0.365 55.053967 3.897 56.045643 0.669 56.049187 78.041 56.052483 2.947 56.055691 0.851 58.064823 1.703 59.028877 0.7 60.024124 0.49 67.053856 0.87 68.049095 4.123 69.056923 1.442 69.069481 0.591 70.06472 1.622 73.044434 15.463 73.049164 0.391 73.051323 0.259 74.03968 3.57 79.053864 0.474 80.048943 0.269 81.056816 0.319 82.064774 0.203 88.055298 3.833 89.063141 9.269 90.071007 0.986 91.053864 0.53 95.048737 0.351 96.080421 0.669 102.070984 4.471 105.06955 0.255 107.048782 2.236 109.02803 0.269 109.064484 0.211 116.076057 0.415 116.086617 100.0 116.095879 1.743 116.101166 1.341 116.105652 0.945 116.111435 0.388 119.04908 0.251 121.028168 0.478 121.064507 0.517 123.043793 0.802 131.048752 1.498 133.064606 0.959 135.043427 0.293 137.059402 0.414 141.069931 0.21 144.05687 0.273 145.064392 0.478 157.064545 0.236 165.069656 0.284 167.084991 0.208 169.064804 0.444 170.072937 0.219 173.518753 0.275 178.077911 0.227 179.085663 0.829 181.064484 0.339 182.072327 0.376 183.080429 0.744 189.070267 0.228 191.085571 0.268 194.072433 0.294 195.080505 0.334 197.05986 0.353 197.095856 0.441 202.078018 0.209 207.080444 1.312 209.096664 0.315 210.067535 1.046 211.075623 0.594 218.072617 0.257 219.080338 0.356 220.088608 0.276 221.095459 0.285 223.07547 1.065 224.08313 0.35 225.091049 0.957 231.081573 0.244 234.068054 0.302 235.075439 1.256 236.083359 0.842 237.091354 0.825 239.070831 0.583 247.075897 0.315 248.083221 0.271 249.09137 0.507 250.098343 0.25 251.07045 0.379 252.078888 0.3 253.08609 23.378 263.107147 0.335 265.086456 0.334 331.096527 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010138909 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138909 SCANS=9185 51.354443 1.706 51.357552 2.387 56.049129 1.14 58.064709 0.879 90.070778 0.422 102.070808 1.303 116.086449 60.208 116.096039 1.116 116.101089 1.035 150.090866 0.42 173.526642 0.605 210.128464 0.587 226.124191 0.446 237.090927 0.529 253.085617 4.218 263.106598 0.442 325.12262 0.527 373.142303 0.48 462.052826 0.677 462.088501 0.4 462.207184 100.0 462.358795 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010138910 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138910 SCANS=9186 42.033695 0.33 43.041485 0.558 44.049297 0.863 53.038319 1.434 55.017696 0.11 55.053947 1.53 56.049179 21.982 56.052471 0.843 56.055656 0.22 58.064808 1.43 59.028828 0.194 60.024231 0.103 67.053879 0.342 68.04908 0.745 69.0569 0.418 69.069481 0.355 70.064774 0.535 73.044403 5.014 73.049141 0.14 74.039665 1.175 79.053741 0.141 81.0569 0.154 82.064751 0.141 84.080513 0.108 88.055267 1.003 89.063118 4.391 90.070908 1.011 96.080414 0.319 102.070953 3.363 107.048767 0.663 116.075989 0.455 116.086578 100.0 116.095749 1.668 116.101204 1.387 116.105522 0.993 116.111519 0.416 116.116714 0.194 119.048782 0.136 121.06443 0.435 123.043732 0.369 131.048691 0.2 133.064484 0.594 135.044266 0.135 137.059448 0.36 145.064514 0.309 150.091125 0.221 169.064636 0.157 170.072357 0.113 173.518219 0.144 173.523041 0.19 179.085876 0.125 183.080475 0.211 195.081467 0.124 197.095184 0.184 207.080872 0.236 209.096161 0.182 210.067612 0.353 210.129196 0.311 211.075439 0.342 219.080841 0.121 221.096878 0.119 223.075775 0.23 225.091232 0.581 226.124542 0.106 234.069 0.108 235.075638 0.387 235.112167 0.111 236.083405 0.281 237.091232 0.804 239.070251 0.269 245.096619 0.109 248.082916 0.145 249.091492 0.365 250.099197 0.117 251.070648 0.172 251.106567 0.143 253.086075 14.303 261.091156 0.125 263.107117 0.669 264.114075 0.138 265.085754 0.358 266.093506 0.122 267.101105 0.102 279.101471 0.202 292.133362 0.233 305.119049 0.111 325.123383 0.341 331.097443 0.25 345.111877 0.105 346.11972 0.186 358.120453 0.205 359.127869 0.185 373.143463 0.245 462.208557 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010138911 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138911 SCANS=9187 41.025898 0.35 42.033691 1.33 43.041496 1.416 44.049297 2.006 47.028988 0.304 53.001892 0.324 53.038319 6.944 54.033489 0.306 55.01757 0.365 55.053967 3.897 56.045643 0.669 56.049187 78.041 56.052483 2.947 56.053978 2.126 56.055691 0.851 56.057648 0.328 58.064823 1.703 59.028877 0.7 60.024124 0.49 67.053856 0.87 68.049095 4.123 69.056923 1.442 69.069481 0.591 70.06472 1.622 73.044434 15.463 73.049164 0.391 73.051323 0.259 74.03968 3.57 79.053864 0.474 80.048943 0.269 81.056816 0.319 82.064774 0.203 88.055298 3.833 89.063141 9.269 90.071007 0.986 91.053864 0.53 95.048737 0.351 96.080421 0.669 102.070984 4.471 105.06955 0.255 107.048782 2.236 109.02803 0.269 109.064484 0.211 116.076057 0.415 116.086617 100.0 116.095879 1.743 116.101166 1.341 116.105652 0.945 116.111435 0.388 119.04908 0.251 121.028168 0.478 121.064507 0.517 123.043793 0.802 131.048752 1.498 133.064606 0.959 135.043427 0.293 137.059402 0.414 141.069931 0.21 144.05687 0.273 145.064392 0.478 157.064545 0.236 165.069656 0.284 167.084991 0.208 169.064804 0.444 170.072937 0.219 173.518753 0.275 178.077911 0.227 179.085663 0.829 181.064484 0.339 182.072327 0.376 183.080429 0.744 189.070267 0.228 191.085571 0.268 194.072433 0.294 195.080505 0.334 197.05986 0.353 197.095856 0.441 202.078018 0.209 207.080444 1.312 209.096664 0.315 210.067535 1.046 211.075623 0.594 218.072617 0.257 219.080338 0.356 220.088608 0.276 221.095459 0.285 223.07547 1.065 224.08313 0.35 225.091049 0.957 231.081573 0.244 234.068054 0.302 235.075439 1.256 236.083359 0.842 237.091354 0.825 239.070831 0.583 247.075897 0.315 248.083221 0.271 249.09137 0.507 250.098343 0.25 251.07045 0.379 252.078888 0.3 253.08609 23.378 263.107147 0.335 265.086456 0.334 331.096527 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010138912 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138912 SCANS=9188 51.354443 1.706 51.357552 2.387 56.049129 1.14 58.064709 0.879 90.070778 0.422 102.070808 1.303 116.086449 60.208 116.096039 1.116 116.101089 1.035 150.090866 0.42 210.128464 0.587 226.124191 0.446 237.090927 0.529 253.085617 4.218 263.106598 0.442 325.12262 0.527 373.142303 0.48 462.052826 0.677 462.088501 0.4 462.207184 100.0 462.358795 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010138913 PEPMASS=462.208 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=MCE-DRUG NAME=GDC-0927 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2 INCHI=InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1 INCHIAUX=KJAAPZIFCQQQKX-NDEPHWFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138913 SCANS=9189 42.033695 0.33 43.041485 0.558 44.049297 0.863 53.038319 1.434 55.017696 0.11 55.053947 1.53 56.049179 21.982 56.052471 0.843 56.053993 0.627 56.055656 0.22 58.064808 1.43 59.028828 0.194 60.024231 0.103 67.053879 0.342 68.04908 0.745 69.0569 0.418 69.069481 0.355 70.064774 0.535 73.044403 5.014 73.049141 0.14 74.039665 1.175 79.053741 0.141 81.0569 0.154 82.064751 0.141 84.080513 0.108 88.055267 1.003 89.063118 4.391 90.070908 1.011 96.080414 0.319 102.070953 3.363 107.048767 0.663 116.075989 0.455 116.086578 100.0 116.095749 1.668 116.101204 1.387 116.105522 0.993 116.111519 0.416 116.116714 0.194 119.048782 0.136 121.06443 0.435 123.043732 0.369 131.048691 0.2 133.064484 0.594 135.044266 0.135 137.059448 0.36 145.064514 0.309 150.091125 0.221 169.064636 0.157 170.072357 0.113 173.518219 0.144 179.085876 0.125 183.080475 0.211 195.081467 0.124 197.095184 0.184 207.080872 0.236 209.096161 0.182 210.067612 0.353 210.129196 0.311 211.075439 0.342 219.080841 0.121 221.096878 0.119 223.075775 0.23 225.091232 0.581 226.124542 0.106 234.069 0.108 235.075638 0.387 235.112167 0.111 236.083405 0.281 237.091232 0.804 239.070251 0.269 245.096619 0.109 248.082916 0.145 249.091492 0.365 250.099197 0.117 251.070648 0.172 251.106567 0.143 253.086075 14.303 261.091156 0.125 263.107117 0.669 264.114075 0.138 265.085754 0.358 266.093506 0.122 267.101105 0.102 279.101471 0.202 292.133362 0.233 305.119049 0.111 325.123383 0.341 331.097443 0.25 345.111877 0.105 346.11972 0.186 358.120453 0.205 359.127869 0.185 373.143463 0.245 462.208557 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010138914 PEPMASS=304.111 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=MCE-DRUG NAME=Pumosetrag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1 INCHIAUX=AFUWQWYPPZFWCO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138914 SCANS=9190 41.026165 0.115 41.038708 0.165 42.033943 2.974 43.017948 0.246 44.049603 3.227 44.051971 0.06 44.254097 0.058 44.979412 0.592 51.022972 0.303 52.018215 0.379 53.002228 0.052 53.038643 0.469 54.033909 0.314 55.017941 0.077 55.054306 3.684 55.057098 0.061 56.049557 5.763 56.052345 0.091 57.033569 0.149 57.987164 0.054 58.065208 0.43 60.044514 0.11 62.018299 0.084 63.022919 0.154 64.01416 0.061 64.018158 0.048 65.038605 0.227 66.046494 0.066 67.041664 0.271 67.054253 1.228 68.013077 0.072 68.049507 4.65 68.053322 0.084 68.979332 0.393 69.057335 1.056 69.069908 0.699 69.974579 0.073 69.987152 0.08 70.065163 0.462 70.994995 0.099 71.04937 0.052 71.990265 0.02 73.01062 0.089 76.024681 0.192 76.030296 0.247 77.038628 0.199 78.033798 0.652 78.046394 0.03 79.041687 0.025 79.05426 2.809 80.049469 0.788 81.057426 0.814 81.069908 10.313 81.074783 0.123 81.078659 0.104 81.081055 0.088 81.98716 0.086 82.065163 12.864 82.070091 0.258 82.074173 0.142 82.076523 0.127 82.994957 0.199 83.04921 0.156 83.085548 0.446 84.080841 2.412 85.010643 0.022 85.064819 0.058 90.033813 0.152 91.054268 1.892 92.01313 0.026 93.057076 0.074 93.069946 3.972 93.075813 0.057 93.974564 0.026 94.065132 0.815 94.994987 0.85 95.049202 0.944 95.066139 0.05 95.072975 2.394 95.990227 0.349 96.04435 0.067 96.080818 0.181 97.06488 0.362 98.005859 0.091 98.096519 1.478 99.08049 0.12 100.075806 0.33 105.044739 0.744 106.028763 0.116 106.994995 0.061 107.99015 0.025 108.080841 1.819 108.0896 0.053 110.005928 2.218 110.007973 0.021 110.078583 0.249 110.086655 0.167 110.096428 48.056 110.100838 0.069 110.103607 0.932 110.110329 0.402 110.11425 0.427 110.119431 0.174 110.124466 0.098 111.001122 0.134 111.080521 0.191 112.021553 0.17 113.005562 0.031 116.016373 0.027 122.005913 2.677 122.008301 0.025 122.990067 0.025 123.092102 0.058 126.00071 0.062 126.091621 0.072 127.122993 5.361 127.131897 0.066 128.10704 17.9 128.116089 0.292 128.129471 0.137 128.135956 0.065 131.990204 0.029 132.998138 0.029 134.005966 1.01 135.001266 0.022 135.985184 0.145 136.021622 0.036 140.016373 0.024 148.008911 0.025 149.016815 0.1 149.714905 0.066 149.717972 0.05 150.000931 0.62 151.050232 0.041 152.016617 0.323 153.102371 0.229 159.001205 0.13 164.016708 1.454 168.011612 0.03 173.523499 0.063 173.526093 0.056 173.528152 0.057 176.975571 0.163 176.983017 0.114 177.002701 0.056 177.012009 26.784 177.020935 0.047 177.025528 0.56 177.040131 0.159 177.048477 0.21 177.058868 0.082 177.996185 1.698 177.999451 0.14 179.027786 0.251 180.012054 0.096 195.02243 0.514 195.964279 0.131 195.972778 0.091 195.995834 0.042 196.006592 20.679001 196.014969 0.025 196.016998 0.039 196.040527 0.125 196.048904 0.165 196.061035 0.06 207.022675 0.456 223.944031 0.095 225.941925 0.088 226.013733 0.052 231.059341 0.169 243.059296 0.158 257.07489 0.173 286.101471 0.809 303.105896 0.053 303.959991 0.067 303.982422 0.085 304.006104 0.196 304.029236 0.667 304.047241 0.392 304.111786 100.0 304.177185 0.597 304.193573 0.742 304.217499 0.272 304.240143 0.143 304.261322 0.054 304.298859 0.159 305.114105 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010138915 PEPMASS=304.111 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=MCE-DRUG NAME=Pumosetrag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1 INCHIAUX=AFUWQWYPPZFWCO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138915 SCANS=9191 41.026165 0.115 41.038754 0.165 42.033955 2.974 43.017948 0.246 44.049603 3.227 44.051971 0.06 44.254097 0.058 53.002251 0.051 53.038692 0.469 54.033936 0.314 55.017941 0.077 55.054317 3.684 55.057098 0.061 56.049564 5.763 56.052345 0.091 57.033569 0.149 58.065208 0.43 60.044514 0.11 62.018299 0.084 64.01416 0.061 65.038666 0.227 66.046631 0.062 67.041725 0.2 67.054268 1.228 68.049522 4.65 68.053322 0.084 69.057343 1.056 69.069916 0.699 70.06517 0.462 71.04937 0.052 76.024681 0.192 76.030296 0.247 77.038658 0.199 79.054283 2.809 80.04953 0.643 81.057487 0.814 81.069916 10.313 81.074783 0.123 81.078659 0.104 81.081055 0.088 82.065178 12.864 82.070091 0.258 82.074173 0.142 82.076523 0.127 83.04921 0.156 83.085548 0.446 84.080849 2.412 85.064819 0.058 91.054291 1.892 93.056824 0.074 93.069962 3.972 93.075813 0.057 94.065231 0.615 95.049255 0.944 95.066139 0.05 95.073006 2.394 96.080818 0.181 97.06488 0.362 98.096519 1.478 99.08049 0.12 100.075806 0.33 105.04483 0.195 108.080856 1.819 108.0896 0.053 110.006111 0.365 110.078583 0.249 110.086655 0.167 110.096436 48.056 110.103607 0.932 110.110329 0.402 110.11425 0.427 110.119431 0.174 110.124466 0.098 111.080521 0.191 112.02153 0.052 122.006042 0.437 123.092102 0.058 126.091621 0.072 127.122993 5.361 127.131897 0.066 128.107071 17.9 128.116089 0.292 128.129471 0.137 128.135956 0.065 134.006104 0.691 149.715652 0.057 150.001053 0.575 152.016617 0.323 153.102371 0.229 164.016708 1.454 173.526093 0.056 173.528748 0.057 176.975571 0.163 176.983017 0.114 177.012039 26.784 177.025528 0.56 177.040131 0.159 177.048477 0.21 177.058868 0.082 177.996201 1.698 177.999451 0.14 179.027786 0.251 180.012054 0.096 195.02243 0.514 195.964279 0.131 195.972778 0.091 196.006638 20.679001 196.040527 0.125 196.048904 0.165 196.061035 0.06 207.022675 0.456 223.944031 0.095 225.941925 0.088 226.013733 0.052 231.059341 0.169 243.059296 0.158 257.07489 0.173 286.101471 0.809 303.105896 0.053 303.959991 0.067 303.982422 0.085 304.006104 0.196 304.029236 0.667 304.047241 0.392 304.111786 100.0 304.177185 0.597 304.193573 0.742 304.217499 0.272 304.240143 0.143 304.261322 0.054 304.298859 0.159 305.114105 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010138916 PEPMASS=304.111 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=MCE-DRUG NAME=Pumosetrag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1 INCHIAUX=AFUWQWYPPZFWCO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138916 SCANS=9192 41.026165 0.239 41.038754 0.342 42.033955 6.189 43.017948 0.512 44.049603 6.716 44.051971 0.124 44.254097 0.12 53.002251 0.107 53.038692 0.976 54.033936 0.653 55.017941 0.161 55.054317 7.666 55.057098 0.127 56.049564 11.993 56.052345 0.189 57.033569 0.309 58.065208 0.894 60.044514 0.228 62.018524 0.175 64.014305 0.128 65.038666 0.471 66.046631 0.128 67.041725 0.416 67.054268 2.555 68.049522 9.676 68.053322 0.175 69.057343 2.196 69.069916 1.454 70.06517 0.961 71.04937 0.108 77.038658 0.415 79.054283 5.846 80.04953 1.338 81.057487 1.693 81.069916 21.459999 81.074783 0.255 81.078659 0.217 81.081055 0.182 82.065178 26.768 82.070091 0.537 82.074173 0.296 82.076523 0.264 83.04921 0.325 83.085548 0.929 84.080849 5.018 85.064819 0.12 91.054291 3.937 93.056824 0.153 93.069962 8.265 93.075813 0.118 94.065231 1.28 95.049255 1.964 95.066139 0.105 95.073006 4.982 96.080818 0.376 97.06488 0.754 98.096519 3.076 99.08049 0.251 100.075806 0.687 105.04483 0.405 108.080856 3.784 108.0896 0.111 110.006111 0.759 110.078583 0.518 110.086655 0.347 110.096481 100.0 110.103447 1.939 110.110527 0.837 110.11425 0.889 110.119431 0.361 110.124466 0.204 111.080521 0.397 112.02153 0.108 122.006042 0.909 123.092102 0.12 126.091621 0.15 127.123131 11.156 127.131897 0.138 128.107101 37.248001 128.116089 0.608 128.129471 0.284 128.135956 0.135 134.006104 1.438 150.001053 1.197 152.016617 0.671 153.102371 0.476 164.016708 3.026 173.526093 0.116 176.975571 0.338 176.983017 0.237 177.012039 55.734001 177.025528 1.165 177.040131 0.331 177.048477 0.436 177.058868 0.17 177.996201 3.533 179.027786 0.522 180.012054 0.199 195.02269 1.07 195.964279 0.272 195.972778 0.188 196.006638 43.029999 196.040527 0.261 196.048904 0.344 196.061035 0.126 207.022842 0.95 231.05925 0.352 243.059296 0.328 257.074921 0.359 286.101593 1.087 304.112122 2.83 END IONS BEGIN IONS TITLE=CCMSLIB00010138917 PEPMASS=304.111 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=MCE-DRUG NAME=Pumosetrag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1 INCHIAUX=AFUWQWYPPZFWCO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138917 SCANS=9193 62.018059 0.079 64.014008 0.056 76.024681 0.192 76.030296 0.247 82.064766 0.071 110.096092 6.327 110.105194 0.092 110.109634 0.112 127.122673 2.189 128.106705 1.45 149.715652 0.057 173.528748 0.057 177.012436 0.273 177.999451 0.14 195.022079 0.388 196.006302 0.428 207.022232 0.182 223.944031 0.095 225.941925 0.088 226.013733 0.052 231.059464 0.125 257.074829 0.052 286.101379 0.809 303.105896 0.053 303.959991 0.067 303.982422 0.085 304.006104 0.196 304.029236 0.667 304.047241 0.392 304.111786 100.0 304.177185 0.597 304.193573 0.742 304.217499 0.272 304.240143 0.143 304.261322 0.054 304.298859 0.159 305.114105 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010138918 PEPMASS=304.111 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=MCE-DRUG NAME=Pumosetrag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1 INCHIAUX=AFUWQWYPPZFWCO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138918 SCANS=9194 41.026157 0.24 41.038757 0.343 42.033951 6.054 43.017952 0.475 44.049603 6.712 44.05196 0.125 53.002251 0.107 53.038689 0.904 54.033955 0.551 55.017944 0.105 55.054317 7.69 55.057098 0.127 56.049564 11.993 56.052361 0.19 57.033562 0.276 58.065216 0.897 60.044491 0.229 62.018539 0.175 64.014214 0.128 65.038666 0.431 66.046631 0.129 67.041702 0.418 67.054268 2.562 68.049522 9.664 68.053345 0.175 69.057343 2.147 69.069916 1.439 70.065178 0.964 71.04937 0.108 77.038712 0.416 79.054283 5.864 80.049545 1.314 81.05748 1.698 81.069916 21.525 81.074821 0.256 81.081245 0.183 82.065178 26.85 82.070122 0.539 82.074287 0.247 82.076591 0.265 83.04921 0.326 83.085541 0.837 84.080849 5.034 85.064819 0.12 91.054291 3.949 93.056725 0.139 93.069954 8.29 93.075813 0.118 94.065231 1.274 95.049255 1.753 95.066139 0.105 95.073013 4.997 96.080818 0.316 97.064888 0.756 98.096527 2.868 99.080597 0.23 100.075836 0.689 105.044823 0.391 108.080849 3.796 108.0896 0.111 110.006081 0.618 110.078651 0.47 110.086655 0.348 110.096481 100.0 110.103569 1.945 110.110596 0.701 110.114311 0.892 110.119377 0.322 110.124588 0.205 111.080574 0.398 112.02153 0.108 122.006042 0.912 126.091377 0.15 127.123131 11.19 127.131927 0.138 128.107101 37.362 128.11618 0.61 128.129456 0.285 128.135529 0.111 134.006104 1.35 150.001053 1.2 152.016678 0.673 153.102463 0.455 164.016693 3.035 173.526093 0.117 176.975632 0.33 176.983063 0.238 177.012024 55.903 177.025681 1.168 177.040146 0.305 177.048508 0.438 177.058884 0.168 177.996185 3.543 179.027725 0.478 180.012131 0.165 195.022675 1.073 195.964142 0.272 195.972839 0.189 196.006638 43.160999 196.040558 0.244 196.04895 0.345 196.061111 0.118 207.022934 0.953 231.059097 0.342 243.059219 0.329 257.074921 0.361 286.101501 1.091 304.112091 2.838 END IONS BEGIN IONS TITLE=CCMSLIB00010138919 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138919 SCANS=9195 41.03857 5.978 42.033901 1.151 50.015144 0.541 51.022976 16.224001 53.038605 3.114 55.054169 13.869 57.069733 20.219 65.038551 2.803 67.054047 3.814 69.06971 93.064003 69.073982 1.2 69.076462 1.681 69.078575 0.828 76.030693 0.325 77.038559 8.463 79.054184 3.151 80.049446 0.51 83.08535 22.646 84.959534 1.028 91.054207 13.055 93.057243 0.329 93.069839 3.913 94.065155 0.224 95.049126 40.202999 95.05265 0.357 102.046371 1.822 103.050064 0.234 103.054192 51.041 103.057724 0.56 104.049484 0.223 105.044716 5.917 105.069984 0.272 107.049103 1.127 118.065086 1.184 119.072952 0.824 120.080719 100.0 120.085045 1.039 120.088394 0.84 125.132385 56.348999 125.141312 0.841 131.049149 2.332 149.059692 0.807 149.716034 0.7 149.718521 0.322 153.127457 1.29 161.096161 1.271 166.069977 0.525 166.086502 70.022003 173.520248 0.875 173.524597 0.632 173.526291 0.437 272.202057 2.203 318.12915 0.994 318.208008 1.971 END IONS BEGIN IONS TITLE=CCMSLIB00010138920 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138920 SCANS=9196 41.038544 6.423 55.054127 14.903 57.069714 21.726 67.054031 4.099 69.069664 100.0 69.073982 1.289 69.076462 1.807 69.078575 0.889 83.08532 24.334 84.959534 1.105 91.0541 0.561 93.069725 1.02 103.054092 4.235 107.049149 0.684 120.080658 57.918999 120.088852 0.903 125.132385 60.549 125.141312 0.904 131.049133 0.773 149.059647 0.867 153.127457 1.386 161.096191 1.029 166.069977 0.565 166.086517 75.239998 173.519943 0.94 173.525146 0.612 272.202057 2.367 318.12915 1.068 318.208008 2.118 END IONS BEGIN IONS TITLE=CCMSLIB00010138921 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138921 SCANS=9197 69.06971 14.699 120.080559 50.736 125.132454 60.214001 166.086502 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138922 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138922 SCANS=9198 41.038544 6.423 55.054123 14.903 57.069775 11.27 67.054161 1.776 69.069687 100.0 69.073868 1.087 69.0765 1.807 83.085358 22.847 84.959534 1.105 91.0541 0.561 93.069725 1.02 103.054092 4.235 107.049149 0.684 120.080688 46.374001 120.088341 0.764 131.049088 0.773 161.09613 1.029 173.519943 0.94 173.525421 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010138923 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138923 SCANS=9199 41.03854 1.741 55.054127 2.446 57.069698 32.708 67.054001 5.214 69.069641 100.0 69.074028 1.941 69.076401 1.783 69.078575 1.339 83.085297 36.633999 120.080635 87.195999 120.089066 1.359 125.132378 51.188999 131.049179 1.049 149.059647 1.306 161.096252 1.284 166.069977 0.85 166.086502 46.284 318.128906 1.607 END IONS BEGIN IONS TITLE=CCMSLIB00010138924 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138924 SCANS=9200 55.054222 0.984 57.069695 21.386 67.054008 5.447 69.069641 39.408001 69.074081 0.737 83.085304 23.165001 120.080666 69.249001 120.089081 1.139 125.132393 80.473999 125.141312 1.201 153.127457 1.843 166.086517 100.0 173.524826 0.679 272.202057 3.146 318.129486 1.028 318.208008 2.815 END IONS BEGIN IONS TITLE=CCMSLIB00010138925 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138925 SCANS=9201 41.038544 6.423 55.054123 14.903 57.069775 11.27 67.054161 1.776 69.069687 100.0 69.073868 1.087 69.0765 1.807 83.085358 22.847 84.959534 1.105 91.0541 0.561 93.069725 1.02 103.054092 4.235 107.049149 0.684 120.080688 46.374001 120.088341 0.764 131.049088 0.773 161.09613 1.029 173.519943 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010138926 PEPMASS=318.206 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=MCE-DRUG NAME=nateglinide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138926 SCANS=9202 55.054222 0.984 57.069691 21.386 67.054008 5.447 69.069641 39.408001 69.074081 0.737 83.085304 23.165001 120.080666 69.249001 120.089081 1.139 125.132393 80.473999 125.141312 1.201 153.127457 1.843 166.086517 100.0 173.524826 0.679 272.202057 3.146 318.129486 1.028 318.208008 2.815 END IONS BEGIN IONS TITLE=CCMSLIB00010138927 PEPMASS=468.16 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=MCE-DRUG NAME=Pelitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ INCHIAUX=WVUNYSQLFKLYNI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138927 SCANS=9203 42.033833 5.005 44.049435 4.059 58.065063 4.514 67.041672 1.408 69.033325 10.739 74.059906 7.224 82.064964 42.493 84.080582 66.730003 94.064995 23.231001 102.090996 2.855 112.075356 68.792999 149.69928 1.328 149.703003 2.928 149.706924 3.478 149.710342 5.127 149.714478 5.828 149.717712 9.857 149.722443 4.817 149.726608 3.648 149.730591 2.507 149.734207 1.611 149.737839 1.438 173.516586 3.757 173.519531 2.726 173.522568 4.331 173.525925 4.743 237.077515 22.316999 284.040039 3.583 322.053833 2.556 328.054596 3.973 329.061401 20.216999 341.061401 6.746 352.05365 4.389 357.091949 2.566 365.061188 6.54 367.076569 9.418 395.069336 2.998 423.101715 11.61 468.159515 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138928 PEPMASS=468.16 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=MCE-DRUG NAME=Pelitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ INCHIAUX=WVUNYSQLFKLYNI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138928 SCANS=9204 42.033798 5.005 44.049435 4.059 58.064938 2.835 69.033325 10.739 74.059875 7.224 82.064941 42.493 84.080574 66.730003 94.064972 23.231001 102.090996 2.855 112.075294 68.792999 173.516586 3.757 173.519531 2.726 237.077515 22.316999 284.040039 3.583 322.053833 2.556 328.054596 3.973 329.061401 20.216999 341.061401 6.746 352.05365 4.389 357.091949 2.566 365.061188 6.54 367.076569 9.418 395.069336 2.998 423.101715 11.61 468.159515 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138929 PEPMASS=468.16 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=MCE-DRUG NAME=Pelitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ INCHIAUX=WVUNYSQLFKLYNI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138929 SCANS=9205 42.033798 7.501 44.049435 6.082 58.064938 4.249 69.033325 16.093 74.059875 10.825 82.064941 63.679001 84.080597 100.0 94.064972 34.813 112.075562 53.188999 173.516586 5.63 237.077515 33.443001 284.040039 5.369 322.053833 3.83 328.054596 5.954 329.061401 30.297001 341.061401 10.109 352.05365 6.578 357.091949 3.846 365.061188 9.8 367.076569 14.114 395.069336 4.493 END IONS BEGIN IONS TITLE=CCMSLIB00010138930 PEPMASS=468.16 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=MCE-DRUG NAME=Pelitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ INCHIAUX=WVUNYSQLFKLYNI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138930 SCANS=9206 112.075264 19.895 423.101379 5.054 468.159546 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138931 PEPMASS=468.16 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=MCE-DRUG NAME=Pelitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ INCHIAUX=WVUNYSQLFKLYNI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138931 SCANS=9207 84.080315 8.976 102.090996 3.898 112.075172 93.93 173.519531 3.722 423.101868 15.853 468.159454 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138932 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138932 SCANS=9208 41.026093 0.157 41.038704 0.465 42.033928 9.016 51.004147 0.145 51.022987 0.69 52.018208 0.201 53.026066 0.756 53.997528 0.131 54.010971 0.133 54.033886 9.833 55.04174 4.793 55.054314 1.467 56.049564 3.97 57.013554 0.328 58.065208 4.682 59.270325 0.139 65.038605 2.464 67.029068 0.213 67.054329 0.569 68.049522 1.353 68.994675 0.333 70.065163 16.271 71.530701 0.22 71.990265 0.122 74.015068 0.13 75.004082 1.614 75.022919 5.199 77.038567 0.299 80.036896 0.617 80.049484 0.704 81.013519 0.426 81.044739 1.292 81.05735 0.764 82.028748 35.16 82.03096 0.43 82.065163 1.771 83.029205 0.129 83.073006 2.306 87.022942 0.136 91.054222 1.142 94.021362 0.146 94.065239 0.41 95.049194 0.14 96.044388 0.125 98.015083 0.571 99.004097 0.903 99.022911 0.419 101.038605 1.567 108.031853 0.339 109.039673 10.064 109.044777 0.339 111.022942 0.134 113.039734 0.245 118.021355 0.162 119.049156 1.991 120.03701 1.964 121.044815 2.728 122.01506 0.209 123.004028 0.206 123.022903 0.29 123.035286 0.198 123.055328 0.152 125.019753 0.121 126.033737 0.157 127.035408 1.829 128.04953 1.488 129.044739 2.227 133.04483 5.285 134.052673 0.414 136.050613 13.609 136.053177 0.186 139.054276 0.759 140.043198 0.443 141.013779 0.128 141.069763 0.283 143.029282 0.157 144.037003 0.211 144.044357 0.17 146.015015 0.148 146.0401 2.855 146.052704 0.212 146.060043 0.17 147.022873 0.134 147.047943 12.25 147.050766 0.186 147.060532 0.555 148.055756 30.444 148.058517 0.309 148.062729 0.204 149.019806 4.099 149.038513 0.159 149.076141 0.12 149.69783 0.13 149.705673 0.115 149.710388 0.336 149.713486 0.431 149.716507 0.632 149.719528 0.307 149.721893 0.347 150.046494 0.139 151.035461 0.726 152.062057 0.469 154.040039 0.163 157.044907 0.219 158.05278 0.257 159.041656 0.327 159.060516 19.431 159.06369 0.181 160.068375 18.0 161.038666 0.149 161.063629 0.271 162.027542 0.244 163.035446 0.185 164.024429 0.234 164.043289 1.062 164.050583 0.274 166.046417 1.943 167.029388 0.313 168.03714 2.212 169.01767 0.14 169.026077 25.253 169.029266 0.414 169.032532 0.164 169.044907 0.131 170.052765 1.104 171.04184 0.349 171.060455 0.236 172.068542 0.492 173.52092 0.127 173.523712 0.517 173.526093 0.505 173.530533 0.418 174.035172 0.969 174.071732 0.145 176.030823 1.606 177.032425 6.256 177.051392 0.126 179.037949 0.175 182.033997 0.259 183.041885 2.131 186.027771 0.25 187.036713 0.767 187.055573 0.492 188.043381 3.89 188.087479 0.109 189.032364 5.907 189.051193 2.257 190.040176 3.843 190.046402 0.18 191.041672 0.165 191.048203 0.316 193.026352 0.171 194.021469 0.235 194.041214 0.18 195.04184 0.365 196.037018 10.592 196.041458 0.344 197.032318 1.389 197.051254 0.117 198.052719 1.438 201.032349 2.048 201.051407 1.452 203.048141 1.341 204.043427 0.174 207.041809 0.333 208.049744 0.629 209.049469 3.119 209.057388 16.162001 213.032501 0.507 214.027939 0.323 214.040359 3.481 214.047699 0.325 216.024002 0.154 216.031128 0.516 216.033798 0.515 216.038834 0.34 216.043411 75.957001 216.053299 0.228 216.055756 0.413 216.059464 0.226 217.0513 18.783001 217.058044 0.111 217.063629 0.16 221.057861 0.482 222.052979 0.135 227.048172 0.376 229.051147 0.376 229.063828 27.667 229.077301 0.196 230.05925 0.862 231.079742 1.009 237.066422 0.418 237.069366 0.265 237.080719 66.839996 237.091873 0.353 237.09465 0.436 238.084122 0.224 241.038879 0.116 241.064117 0.484 242.059097 0.58 243.066818 0.58 244.074783 2.01 245.05983 0.267 245.063354 0.179 245.067764 0.317 245.07074 0.283 245.07692 0.864 245.082581 51.813999 245.094376 0.139 245.097351 0.254 256.074707 0.255 258.090485 9.284 286.048798 0.567 286.092194 1.089 286.102875 0.726 286.106506 0.436 286.121796 100.0 286.136536 0.489 286.140289 0.665 286.145721 0.256 318.094543 0.246 482.162811 8.057 END IONS BEGIN IONS TITLE=CCMSLIB00010138933 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138933 SCANS=9209 42.033916 1.884 54.033905 0.361 55.041821 0.477 55.054367 1.914 56.049572 2.753 58.06522 3.454 65.038651 0.738 67.054436 0.57 68.049568 1.94 70.065155 11.117 80.049469 0.441 81.05748 0.588 82.028847 0.949 82.065208 0.494 83.073021 0.978 94.065331 0.475 109.03978 1.102 136.050766 8.433 148.055984 2.493 160.068527 7.326 172.068649 0.649 173.521881 0.645 173.530533 0.599 177.032547 5.21 183.042297 0.63 189.051102 0.652 191.048294 0.453 196.041473 0.493 201.031906 0.832 201.051697 1.801 203.048203 1.922 209.050949 0.346 209.056335 11.011 214.040573 0.811 216.043732 3.351 217.051483 9.448 221.05809 0.691 229.064133 14.611 230.060364 0.554 231.079941 1.39 237.080872 33.639 238.084442 0.322 241.064407 0.693 243.066742 0.59 244.07489 1.172 245.05983 0.383 245.082764 33.541 256.074738 0.317 258.090576 13.311 286.048798 0.813 286.092194 1.561 286.122009 100.0 318.094543 0.352 482.162811 11.551 END IONS BEGIN IONS TITLE=CCMSLIB00010138934 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138934 SCANS=9210 42.033916 5.617 54.033905 1.075 55.041821 1.422 55.054367 5.706 56.049591 8.209 58.06522 10.297 65.038651 2.201 67.054436 1.699 68.049568 5.783 70.06517 33.145 80.049469 1.314 81.05748 1.753 82.028847 2.829 82.065208 1.474 83.073021 2.914 94.065331 1.415 109.03978 3.287 136.050766 25.141001 148.055984 7.433 160.068527 21.843 172.068649 1.936 173.521881 1.922 173.531494 1.241 177.032547 15.532 183.042297 1.878 189.051102 1.944 191.048294 1.35 196.041473 1.469 201.031906 2.48 201.051697 5.368 203.048203 5.73 209.056335 32.828999 214.040573 2.417 216.043732 9.992 217.051483 28.167999 221.05809 2.061 229.064133 43.562 230.060364 1.651 231.079941 4.145 237.081024 31.455999 238.084442 0.959 241.064407 2.067 243.066742 1.759 244.07489 3.494 245.05983 1.142 245.082764 100.0 256.074738 0.944 258.090607 29.271 286.12204 36.935001 END IONS BEGIN IONS TITLE=CCMSLIB00010138935 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138935 SCANS=9211 56.049431 0.353 70.064919 0.708 173.530121 0.599 209.050949 0.346 229.064209 0.821 237.080994 33.639 245.082855 2.758 258.090668 13.311 286.048798 0.813 286.092194 1.561 286.122223 100.0 318.094543 0.352 482.164551 2.09 END IONS BEGIN IONS TITLE=CCMSLIB00010138936 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138936 SCANS=9212 173.530228 1.156 237.080505 32.251999 258.090118 6.186 286.121521 100.0 482.162506 24.799999 END IONS BEGIN IONS TITLE=CCMSLIB00010138937 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138937 SCANS=9213 42.033714 12.75 58.065022 10.445 70.06488 33.992001 136.050369 24.438 160.067993 21.226999 173.521881 15.406 177.032013 13.684 203.048294 10.452 209.056366 40.528 216.042709 10.662 217.051392 25.287001 229.06366 44.368999 237.08075 35.779999 245.082474 100.0 258.090454 32.713001 286.12207 35.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010138938 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138938 SCANS=9214 173.529739 3.78 237.080627 26.843 258.090485 12.603 286.121887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138939 PEPMASS=482.163 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=MCE-DRUG NAME=863680-45-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138939 SCANS=9215 173.529404 6.619 237.080597 31.982 258.090698 4.679 286.121735 100.0 482.163239 26.274 END IONS BEGIN IONS TITLE=CCMSLIB00010138940 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138940 SCANS=9216 41.03867 0.121 42.03371 0.382 44.049397 28.545 44.051655 1.117 44.05526 0.205 50.015167 0.176 51.022984 2.342 53.038647 0.411 59.78664 0.216 59.79034 0.235 61.010368 0.336 62.015102 0.206 63.022942 1.177 64.030746 0.116 65.038574 10.121 66.046425 0.112 74.015106 0.324 75.022949 0.327 76.030762 0.365 77.038582 1.202 78.033905 0.125 78.04644 0.384 79.05397 0.455 86.015053 0.089 87.022949 0.252 89.038574 2.038 90.04641 1.467 91.054161 23.433001 91.056831 0.373 91.06028 0.232 91.064194 0.312 95.049156 4.813 98.015121 0.515 99.022964 0.316 100.030807 0.148 102.046432 0.905 103.041649 0.307 103.054222 1.734 104.049461 0.151 105.044769 0.662 105.069611 0.252 106.064911 1.55 110.015175 0.13 111.022919 0.2 113.038589 0.211 115.05407 1.964 116.04953 0.134 117.054947 0.082 117.057266 3.406 117.069954 0.235 118.060181 0.138 118.065025 22.309999 118.067291 0.115 118.070053 0.178 118.073578 0.203 119.072899 0.087 120.080681 2.264 122.015182 0.207 123.022934 0.195 124.030792 0.142 125.038666 0.168 126.046432 0.985 128.049545 0.11 128.062057 0.097 130.062286 0.073 130.065125 6.74 130.067535 0.094 130.076447 0.162 131.06044 0.3 131.072983 0.109 132.068222 0.149 132.080643 3.564 133.07608 0.196 139.054276 0.315 141.069962 0.091 145.064819 0.2 146.083725 0.334 147.091263 0.699 149.713181 0.109 149.716248 0.267 150.046494 0.7 151.054367 0.157 152.062103 5.597 153.069931 3.115 154.065125 0.138 155.060394 0.099 159.091385 0.437 161.038666 0.164 161.107544 1.132 162.046539 0.151 163.054337 0.625 164.062134 0.446 165.070023 1.845 166.07785 0.245 167.073135 0.181 167.085831 0.114 169.064941 0.44 173.521881 0.074 173.523895 0.165 174.046768 0.079 176.062256 0.744 177.070068 0.255 178.065445 0.101 178.077835 2.566 178.958298 0.389 179.060394 0.109 179.073029 0.113 179.085602 4.03 180.080917 15.072 180.090225 0.105 181.088669 15.737 181.101242 0.184 188.062286 0.087 189.070038 0.738 190.065353 0.182 190.077896 0.1 191.07312 0.32 191.085266 0.405 192.08078 0.088 193.088608 1.41 194.096588 1.219 195.10434 0.865 196.112213 13.356 196.133728 0.184 198.127808 0.246 206.09668 0.245 207.104172 0.32 208.112366 6.243 210.128052 3.104 222.128204 0.841 224.130859 0.3 237.13913 0.469 239.097183 0.589 239.109589 0.411 239.154572 100.0 239.212616 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010138941 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138941 SCANS=9217 42.03371 0.382 44.049397 28.545 44.051655 1.117 44.05526 0.205 59.78664 0.216 59.79034 0.235 61.010368 0.336 79.053871 0.455 91.054008 15.916 91.06028 0.232 91.064194 0.312 103.054031 0.352 105.069611 0.252 106.064911 1.55 115.053986 1.964 117.057053 1.246 118.064873 16.431999 118.073578 0.203 120.080673 2.264 130.065048 4.351 130.076447 0.162 132.080627 3.564 133.07608 0.196 146.083725 0.334 147.091263 0.699 149.718216 0.267 159.091385 0.437 161.107544 1.132 165.070282 0.19 178.077698 1.063 178.958298 0.389 179.085541 4.03 180.080765 0.721 181.088547 8.029 191.085129 0.405 193.088562 1.41 194.096558 1.219 195.104218 0.564 196.112198 13.356 196.133728 0.184 198.127808 0.246 207.104172 0.32 208.112366 6.243 210.128052 3.104 222.128204 0.841 224.130859 0.3 237.13913 0.469 239.097183 0.589 239.109589 0.411 239.154572 100.0 239.212616 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010138942 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138942 SCANS=9218 44.049595 6.936 59.78664 0.216 59.79034 0.235 91.054276 6.238 106.065239 0.494 115.054375 0.196 118.065239 1.82 120.080894 2.236 130.065308 3.406 130.076401 0.157 132.080917 1.059 147.091827 0.351 149.718216 0.267 161.10759 1.132 178.958298 0.389 179.085892 0.406 181.089035 0.406 194.096954 0.404 196.112305 13.356 196.133728 0.184 198.127945 0.236 208.112442 6.243 210.128082 3.104 222.128204 0.841 237.138901 0.469 239.097183 0.589 239.109589 0.411 239.154587 100.0 239.212616 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010138943 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138943 SCANS=9219 42.03371 1.338 44.049347 100.0 44.051655 3.914 44.052734 3.108 44.05526 0.72 61.010368 1.177 79.053871 1.594 91.053909 55.757 91.06028 0.814 91.064194 1.092 103.054031 1.233 105.069611 0.882 106.064812 5.429 115.053947 6.881 117.057053 4.365 118.064835 57.564999 118.073578 0.713 120.08046 7.933 130.064835 15.241 130.076492 0.567 132.080536 12.486 133.07608 0.685 146.083725 1.169 147.090973 2.449 159.091385 1.532 161.107407 1.183 165.070282 0.666 178.077698 3.726 179.08551 14.117 180.080765 2.525 181.088516 28.127001 191.085129 1.418 193.088562 4.941 194.09642 4.271 195.104218 1.977 196.11203 27.58 198.127686 0.86 207.104172 1.123 208.112152 7.796 210.127975 5.337 224.130859 1.052 237.13942 1.233 239.154327 12.879 END IONS BEGIN IONS TITLE=CCMSLIB00010138944 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138944 SCANS=9220 44.049629 5.289 59.786694 0.23 59.790379 0.159 91.054344 4.65 106.065346 0.389 115.054337 0.209 118.065338 1.471 120.080978 1.852 130.065399 2.983 132.080978 0.874 147.091766 0.162 161.107681 0.806 178.958572 0.217 179.086044 0.43 181.089203 0.303 194.096909 0.344 196.112427 11.507 198.12793 0.209 208.11261 5.454 210.12822 2.692 222.128372 0.705 237.139221 0.361 239.097473 0.575 239.154785 100.0 239.212952 0.611 END IONS BEGIN IONS TITLE=CCMSLIB00010138945 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138945 SCANS=9221 40.763351 0.071 41.26757 0.228 41.519566 0.093 42.033768 0.655 44.049519 0.134 44.519573 0.088 44.771553 0.098 45.033421 2.069 45.275898 0.136 50.015156 0.307 51.022972 0.176 53.038624 0.184 56.049358 0.582 58.06498 0.475 62.015156 0.111 63.022953 1.498 63.536488 0.157 65.038589 0.42 74.015114 0.781 74.059952 2.066 75.022957 0.416 76.030746 0.713 76.075874 0.202 77.038567 0.137 78.04641 0.363 79.054207 0.086 85.007339 0.111 86.015114 0.504 87.022934 2.263 88.030769 0.217 89.038582 1.461 91.054146 2.169 95.049141 0.624 98.015121 1.241 99.022942 0.58 100.030731 0.364 102.046417 0.886 103.054115 1.567 105.044716 0.075 105.069695 0.388 109.007347 0.093 110.015137 0.629 111.022949 1.649 112.030792 0.094 113.038589 1.283 114.046463 0.081 115.05426 7.438 115.056335 0.074 116.062241 0.074 117.057198 1.33 118.064552 0.169 119.999367 0.098 121.007317 0.244 122.015129 0.995 123.022949 0.538 124.030769 0.284 125.038582 0.119 126.046432 1.478 127.054276 0.24 128.062088 0.803 129.069946 0.074 131.072906 0.558 132.080719 1.937 134.015167 0.105 135.022964 0.155 136.030869 0.107 137.038666 1.166 138.046463 0.294 139.054306 6.11 140.062134 0.122 141.069901 4.555 145.064896 0.469 149.03862 0.155 149.713821 0.157 149.71582 0.247 149.718628 0.067 150.046478 3.081 151.054337 0.667 152.054977 0.073 152.062103 11.502 152.065842 0.082 152.069382 0.096 153.069962 7.561 155.060349 0.166 156.057281 0.074 161.038696 3.367 162.046539 5.289 163.046265 0.234 163.050278 0.088 163.054337 32.525002 163.057556 0.105 163.062317 0.235 163.064545 0.097 164.06218 12.729 164.065659 0.139 164.07045 0.093 165.049744 0.1 165.052551 0.118 165.057129 0.137 165.059418 0.299 165.062256 0.854 165.070023 100.0 165.073181 0.205 165.078049 0.695 165.080704 0.272 165.082962 0.151 165.08519 0.116 165.087524 0.105 165.094574 0.07 165.102997 0.191 166.067169 0.086 166.069565 0.283 166.077866 47.021 166.086136 0.306 166.088531 0.132 166.110657 0.262 167.085251 0.195 168.057144 1.788 169.064987 1.919 173.52298 0.155 173.524918 0.202 174.046616 1.092 175.054474 0.265 176.062241 9.454 176.066864 0.071 177.070084 2.77 178.065903 0.085 178.068542 0.209 178.070679 0.221 178.077896 36.785 178.087112 0.224 178.089417 0.078 178.092484 0.07 179.04921 0.177 179.060577 0.181 179.067291 0.143 179.073837 0.093 179.076401 0.302 179.085724 43.938999 179.094894 0.331 179.097809 0.117 179.122849 0.208 180.093536 0.645 181.063965 0.289 181.089218 0.124 181.091797 0.299 181.101318 47.937 181.108521 0.182 181.110748 0.33 181.11351 0.092 181.116013 0.095 181.130142 0.168 181.139267 0.293 183.080902 0.201 185.060074 0.074 208.112717 0.407 210.128265 0.9 222.128204 0.351 254.091232 0.411 254.154099 72.446999 254.202484 0.485 254.216873 0.492 254.234894 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010138946 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138946 SCANS=9222 42.033768 0.904 44.049519 0.185 45.033421 2.856 45.276241 0.188 56.049358 0.803 58.06498 0.656 63.536488 0.216 74.059952 2.851 76.075874 0.279 91.054024 2.994 103.05407 2.162 105.069695 0.535 115.054153 2.118 117.057198 1.836 118.064552 0.234 131.072906 0.77 132.080719 2.674 141.069855 4.49 152.062057 0.811 153.069885 5.604 165.070007 33.709 165.102997 0.264 166.07782 51.636002 166.110657 0.361 167.085083 0.269 173.522278 0.2 178.077957 12.519 179.04921 0.245 179.067291 0.197 179.085739 34.351002 179.122849 0.288 180.093506 0.89 181.063965 0.399 181.101334 54.082001 181.130142 0.232 181.139267 0.404 183.081146 0.277 208.112717 0.561 210.128265 1.242 222.128204 0.484 254.091232 0.567 254.154099 100.0 254.202484 0.669 254.216873 0.679 254.234894 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010138947 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138947 SCANS=9223 42.033752 1.794 45.033398 5.665 56.049347 1.159 58.064945 0.973 74.059845 1.138 91.054031 5.938 103.054047 4.289 105.069717 1.061 115.054115 4.202 117.057159 3.641 118.064552 0.463 131.072891 1.527 132.080704 5.303 141.06987 8.906 152.062057 1.608 153.06987 11.115 165.069977 66.860001 165.102997 0.524 166.077789 100.0 166.110825 0.716 167.085083 0.533 173.522278 0.396 178.077927 24.83 179.067291 0.391 179.085693 45.763 180.093521 1.765 181.101364 18.728001 183.080963 0.516 208.11264 1.113 222.128082 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010138948 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138948 SCANS=9224 63.536488 0.216 74.060028 2.851 76.075874 0.279 165.070999 0.297 166.077927 1.187 179.085754 4.543 181.063751 0.306 181.101273 46.192001 210.128067 0.337 254.091232 0.567 254.154068 100.0 254.202484 0.669 254.216873 0.679 254.234894 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010138949 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138949 SCANS=9225 42.033802 0.718 44.049519 0.342 45.03347 2.729 45.276241 0.347 56.049366 1.485 58.065002 1.213 74.059868 3.513 91.054008 2.773 103.0541 2.112 105.069641 0.448 115.054199 2.703 117.057343 0.866 131.072983 0.382 132.08075 4.095 141.069855 3.506 153.069901 9.654 165.070084 26.155001 166.077866 95.477997 166.110428 0.501 178.078064 7.043 179.04921 0.452 179.08577 63.518002 179.122849 0.532 180.093475 1.151 181.064133 0.738 181.101395 100.0 181.130142 0.429 181.139267 0.747 183.081329 0.513 208.112885 0.491 210.128326 2.296 222.128357 0.687 254.154602 11.909 END IONS BEGIN IONS TITLE=CCMSLIB00010138950 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138950 SCANS=9226 42.033752 1.794 45.033394 5.665 56.049343 1.159 58.064945 0.973 74.059845 1.138 91.054008 5.938 103.054047 4.289 105.069717 1.061 115.054115 4.202 117.057167 3.641 118.064552 0.463 131.072861 1.527 132.080673 5.303 141.069839 8.906 152.061996 1.608 153.069855 11.115 165.069962 66.860001 165.102997 0.524 166.077774 100.0 166.110825 0.716 167.085083 0.533 178.077911 24.83 179.085663 45.763 180.093521 1.765 181.101349 18.728001 183.080963 0.516 208.11264 1.113 222.128082 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010138951 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138951 SCANS=9227 63.536488 0.216 74.060028 2.851 76.075874 0.279 165.070999 0.297 166.077972 1.187 179.085754 4.543 181.063751 0.306 181.101257 46.192001 210.128067 0.337 254.091232 0.567 254.154053 100.0 254.202484 0.669 254.216873 0.679 254.234894 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010138952 PEPMASS=254.154 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=MCE-DRUG NAME=nefopam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCOC(c2ccccc2)c2ccccc2C1 INCHI=InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 INCHIAUX=RGPDEAGGEXEMMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138952 SCANS=9228 42.033802 0.718 44.049519 0.342 45.033447 2.729 45.276241 0.347 56.049366 1.485 58.064983 1.213 74.059837 3.513 91.054016 2.773 103.0541 2.112 105.069641 0.448 115.054192 2.703 117.057343 0.866 131.072983 0.382 132.080719 4.095 141.069839 3.506 153.069885 9.654 165.070053 26.155001 166.077835 95.477997 166.110428 0.501 178.078079 7.043 179.04921 0.452 179.085739 63.518002 179.122849 0.532 180.093475 1.151 181.064133 0.738 181.101379 100.0 181.130142 0.429 181.139267 0.747 183.081329 0.513 208.112885 0.491 210.128296 2.296 222.128357 0.687 254.154617 11.909 END IONS BEGIN IONS TITLE=CCMSLIB00010138953 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138953 SCANS=9229 41.038651 0.741 42.033913 0.268 43.02916 0.961 44.013157 1.07 44.049538 0.118 45.044792 0.514 47.016647 2.347 48.27224 0.219 51.022972 0.737 52.018196 0.111 53.038624 3.524 54.033875 0.546 54.046421 0.119 55.01791 0.112 55.041683 0.477 55.054264 1.992 57.04475 1.149 58.008781 1.365 59.016594 0.578 59.029179 0.261 60.024422 0.435 63.035294 0.164 64.018173 0.17 65.038574 9.819 66.033821 0.137 66.046394 0.297 67.029083 0.258 67.041641 1.336 67.054214 9.209 68.049461 0.497 69.033501 0.287 70.008743 1.816 70.039963 1.255 70.064919 0.746 71.029152 0.276 72.024399 0.333 74.027466 3.744 75.022911 0.899 76.01815 0.682 77.013405 0.126 77.038612 0.144 78.033821 0.575 80.049461 8.938 81.033493 0.598 81.057297 4.67 82.028732 0.776 82.065117 4.044 83.012863 0.108 83.049149 0.452 84.024399 1.048 85.019646 8.558 85.044792 0.913 86.027458 1.483 86.040077 0.156 87.035286 1.469 89.050926 0.465 90.033859 0.116 91.029129 0.174 92.049477 1.645 93.033501 0.628 93.044807 0.19 94.039993 0.163 95.049164 0.154 96.024475 0.191 96.044373 0.419 97.019646 2.057 97.044792 0.272 97.052361 0.116 98.040047 0.995 98.060074 0.695 99.035294 0.871 101.038376 6.308 102.033775 0.588 102.046196 1.104 103.029022 0.228 104.049469 0.48 105.044724 1.006 106.052567 0.149 107.060371 2.736 108.068253 0.302 109.03968 1.056 109.052124 0.193 110.040031 0.108 110.060074 13.769 111.035347 0.187 111.047905 0.294 112.030525 0.523 112.055717 1.474 113.038406 1.669 114.035042 0.134 114.046204 1.833 117.044792 0.116 118.039925 0.197 118.052444 0.121 119.060387 1.674 120.044388 0.335 121.039612 0.333 122.04007 1.153 122.060028 0.149 123.035332 0.304 124.043167 0.338 124.055702 0.942 125.038345 0.43 125.050934 0.21 126.046188 0.476 127.054024 0.169 128.049255 16.495001 128.051529 0.149 128.054733 0.128 128.061768 0.113 129.044708 4.021 129.057129 3.155 130.040665 0.469 131.047867 0.138 131.060379 0.559 133.076035 0.118 137.050934 0.11 137.070969 0.152 138.046265 2.425 139.041489 0.519 139.06665 5.539 140.061905 0.108 141.057098 33.866001 141.059845 0.218 141.063553 0.32 142.065704 0.147 146.071304 2.975 147.055283 0.315 149.050995 2.811 149.699478 0.109 149.706116 0.192 149.714157 0.45 149.716278 0.546 149.719986 0.305 149.727356 0.197 150.04631 0.299 151.054062 1.536 151.06665 0.579 152.049347 0.659 152.061874 0.749 153.057159 1.125 155.036499 0.136 155.072495 0.127 156.055649 0.896 157.052048 0.558 158.058777 0.689 164.061951 0.48 165.057251 4.676 165.06987 0.464 166.065063 0.132 166.077621 18.667 167.061676 0.597 167.072906 0.168 171.066727 0.37 172.074463 0.161 173.082336 2.146 173.521027 0.404 173.522125 0.382 173.524399 0.498 173.526566 0.298 173.528839 0.431 173.532455 0.306 174.046494 0.206 175.054382 0.155 175.098068 0.297 176.062012 0.766 177.057312 0.192 178.065079 1.15 178.987167 0.421 179.072968 0.219 191.072876 0.867 192.080688 0.459 193.052139 0.207 193.072311 0.146 193.075226 0.155 193.078171 0.661 193.080215 0.643 193.083359 0.134 193.088516 100.0 193.096832 0.319 193.098877 0.728 193.101822 0.282 194.083664 0.144 195.104218 1.5 203.07309 0.138 205.998276 0.224 211.09938 0.159 212.08342 0.562 218.104019 0.22 220.099686 0.177 221.083633 16.288 221.096359 0.116 238.110214 4.803 239.094223 6.529 248.045471 1.36 513.143494 0.715 530.170105 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010138954 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138954 SCANS=9230 67.053963 2.223 70.06488 5.427 110.059814 4.967 129.056976 2.838 141.057007 16.044001 173.082184 2.844 173.519913 2.936 173.525131 3.011 173.529282 3.137 173.532455 2.226 193.088684 100.0 221.08374 61.745998 238.110428 22.867001 239.094696 3.945 248.045517 9.895 513.143494 5.204 530.170105 3.803 END IONS BEGIN IONS TITLE=CCMSLIB00010138955 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138955 SCANS=9231 67.053963 2.223 70.06488 5.427 110.059814 4.967 129.056976 2.838 141.057007 16.044001 173.082184 2.844 173.532455 2.226 193.088699 100.0 221.083832 25.108999 238.110657 4.159 239.094666 2.203 248.045517 9.895 END IONS BEGIN IONS TITLE=CCMSLIB00010138956 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138956 SCANS=9232 141.057007 12.368 173.525131 4.876 173.529282 5.081 193.088608 23.098 221.083679 100.0 238.110275 29.827 239.094727 6.389 513.145142 2.818 END IONS BEGIN IONS TITLE=CCMSLIB00010138957 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138957 SCANS=9233 173.519913 12.841 221.083817 99.852997 238.110504 100.0 513.143005 22.757999 530.170105 16.632999 END IONS BEGIN IONS TITLE=CCMSLIB00010138958 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138958 SCANS=9234 70.064735 4.455 110.059479 4.249 141.0569 16.525999 193.088638 100.0 221.083862 25.771 248.045624 9.982 END IONS BEGIN IONS TITLE=CCMSLIB00010138959 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138959 SCANS=9235 141.057053 9.092 173.525131 7.922 193.088669 20.697001 221.083755 100.0 238.110367 26.816999 239.094589 7.862 END IONS BEGIN IONS TITLE=CCMSLIB00010138960 PEPMASS=530.169 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=MCE-DRUG NAME=Vecabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1 INCHIAUX=QLRRJMOBVVGXEJ-XHSDSOJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138960 SCANS=9236 173.518814 9.536 221.083908 99.852997 238.110519 100.0 513.143677 22.757999 530.170532 16.632999 END IONS BEGIN IONS TITLE=CCMSLIB00010138961 PEPMASS=370.166 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=MCE-DRUG NAME=Galunisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2nn3CCCc3c2-c2ccnc3ccc(C(N)=O)cc23)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138961 SCANS=9237 41.128216 1.408 41.130447 2.105 42.033783 6.135 149.713974 0.807 149.716629 1.333 149.71846 0.439 173.522842 0.583 173.525253 0.731 190.065292 0.642 202.06546 0.204 212.049988 0.209 213.070251 0.271 214.06543 0.649 215.073318 0.494 217.076569 0.196 226.065369 0.362 227.073441 0.708 228.068802 0.313 228.081238 6.53 229.076355 0.732 238.065552 0.58 239.073532 0.311 240.06868 0.257 240.081177 2.649 241.076416 0.508 241.089035 5.511 242.08432 0.705 243.079849 3.223 243.09166 0.198 244.075989 0.272 244.086807 0.692 249.057541 0.23 251.073257 0.544 252.068466 0.469 252.081116 0.5 253.076202 0.734 254.071686 0.292 254.096588 1.111 255.091873 0.633 255.102371 0.692 256.087463 7.909 256.09967 0.223 256.111755 0.563 257.094879 0.468 257.097473 0.585 258.103241 0.504 263.073273 0.313 264.069092 0.278 264.081177 0.478 265.076355 1.046 266.084381 0.585 267.091888 1.047 268.088135 2.77 269.099426 0.674 270.103271 0.675 276.068787 0.384 277.076569 0.616 278.071686 0.372 278.084259 0.619 279.092163 1.594 280.08728 0.431 280.098785 1.514 281.071136 0.397 281.082764 0.209 281.095734 0.255 281.105896 0.539 282.078522 1.351 282.103943 1.813 283.074249 0.321 283.110657 0.819 284.082397 0.211 284.089447 0.733 284.118988 40.160999 289.076477 0.633 290.071381 0.196 290.08432 0.64 291.079529 0.399 291.092072 1.285 292.087341 0.353 292.099731 0.619 293.095184 0.341 294.079407 0.545 295.087006 0.737 297.105438 1.343 308.082916 1.394 308.119415 2.184 309.105377 1.456 310.086609 0.812 310.120026 0.602 312.114105 10.749 321.115082 0.543 325.108032 1.712 325.145966 5.816 326.12738 0.504 335.129883 15.35 336.113251 3.664 336.13739 21.861 337.10965 1.887 338.117218 12.527 351.125549 0.715 352.133057 0.75 353.140564 18.532 370.057831 0.625 370.166351 100.0 370.251282 0.524 370.273193 0.433 371.094696 0.428 371.150909 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138962 PEPMASS=370.166 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=MCE-DRUG NAME=Galunisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2nn3CCCc3c2-c2ccnc3ccc(C(N)=O)cc23)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138962 SCANS=9238 41.128216 1.408 41.130447 2.105 42.033783 6.135 173.527222 0.681 228.081375 5.124 229.076263 0.64 241.089157 5.511 242.084579 0.705 243.080078 3.223 244.086533 0.692 254.096436 1.111 255.102371 0.692 256.087585 7.909 256.11145 0.563 257.097473 0.585 258.103333 0.504 267.091827 1.047 268.088623 2.77 269.099426 0.674 270.103271 0.675 279.092346 0.531 280.098419 1.514 281.105896 0.539 282.078369 1.351 282.104645 1.813 283.110535 0.819 284.089447 0.733 284.119354 40.160999 295.087006 0.737 297.105438 1.343 308.082916 1.394 308.119415 2.184 309.105377 1.456 310.086609 0.812 310.120026 0.602 312.114105 10.749 321.115082 0.543 325.108032 1.712 325.145966 5.816 326.12738 0.504 335.130249 15.35 336.137573 21.861 337.110565 1.887 338.117462 12.527 351.125549 0.715 352.133057 0.75 353.140564 18.532 370.057831 0.625 370.166351 100.0 370.251282 0.524 370.273193 0.433 371.094696 0.428 371.150909 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138963 PEPMASS=370.166 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=MCE-DRUG NAME=Galunisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2nn3CCCc3c2-c2ccnc3ccc(C(N)=O)cc23)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138963 SCANS=9239 42.033783 15.785 173.527847 1.752 228.081375 13.184 229.076263 1.646 241.089096 14.179 242.084579 1.814 243.079971 8.292 244.086533 1.781 254.096436 2.86 255.102371 1.779 256.087555 20.348 256.11145 1.449 257.097473 1.506 258.103333 1.296 267.091827 2.695 268.088593 7.126 269.099426 1.734 270.103271 1.737 279.092346 1.366 280.098419 3.896 281.105896 1.388 282.078369 3.476 282.104645 4.665 283.110535 2.106 284.089172 1.885 284.119324 100.0 295.087006 1.897 297.104553 3.456 308.082764 3.587 308.119507 5.503 309.105377 3.747 310.086609 2.089 310.120026 1.548 312.113983 9.556 321.115082 1.398 325.10849 2.339 325.146027 5.078 335.130188 17.004 336.137604 30.032 337.110229 4.854 338.117432 14.513 351.12619 1.839 352.132782 1.296 353.141174 4.196 END IONS BEGIN IONS TITLE=CCMSLIB00010138964 PEPMASS=370.166 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=MCE-DRUG NAME=Galunisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2nn3CCCc3c2-c2ccnc3ccc(C(N)=O)cc23)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138964 SCANS=9240 41.128216 1.408 41.130447 2.105 173.526764 0.605 284.119507 0.576 335.129211 0.79 336.137634 0.458 353.139648 2.741 370.057831 0.625 370.166321 100.0 370.251282 0.524 370.273193 0.433 371.094696 0.428 371.150604 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010138965 PEPMASS=370.166 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=MCE-DRUG NAME=Galunisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(-c2nn3CCCc3c2-c2ccnc3ccc(C(N)=O)cc23)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138965 SCANS=9241 42.033787 4.716 173.526855 1.07 241.089661 1.887 243.080597 1.538 256.087769 4.851 268.088837 1.316 284.089752 1.754 284.119385 100.0 297.106781 2.241 308.083374 1.03 308.119354 5.437 312.114136 26.764999 325.107788 4.263 325.145935 14.482 326.12738 1.255 335.13031 38.222 336.137543 54.435001 337.111267 2.244 338.117462 31.193001 351.124573 1.196 352.13324 1.868 353.140656 46.144001 370.16745 9.393 371.15155 22.809999 END IONS BEGIN IONS TITLE=CCMSLIB00010138966 PEPMASS=531.231 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=MCE-DRUG NAME=olafertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1 INCHI=InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35) INCHIAUX=IDRGFNPZDVBSSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138966 SCANS=9242 42.03381 4.634 44.049431 6.592 45.033508 10.313 55.017738 26.820999 56.049435 13.199 58.064999 9.969 68.049332 3.137 70.064957 83.07 72.044464 0.761 72.080551 3.005 74.059822 3.411 82.065079 2.664 83.060181 5.43 84.068062 1.875 84.080582 40.202 86.059853 3.67 88.0755 100.0 97.075851 6.754 98.059883 2.11 98.083755 1.619 99.04393 5.839 100.075562 43.818001 102.091164 5.655 110.059937 1.61 111.091507 7.439 114.09127 8.853 127.086548 7.015 129.102173 2.207 149.700409 0.84 149.704315 2.181 149.708344 1.973 149.711853 4.09 149.713577 6.398 149.716568 6.658 149.720657 4.444 149.724594 2.119 149.728363 2.008 149.732376 1.165 149.739777 0.892 149.747604 0.764 173.521393 0.831 173.524002 3.371 173.527039 1.106 173.52951 1.544 211.104477 2.372 220.08757 3.84 222.103043 1.957 244.086884 1.702 246.103561 3.892 247.098083 2.797 257.095612 1.945 258.105011 1.631 327.104218 1.507 361.119812 1.617 362.123169 11.392 363.141724 1.411 363.145935 1.918 368.132568 2.557 370.147827 3.96 376.139954 2.16 388.139221 3.726 390.154114 10.569 402.154938 3.433 416.133728 7.287 424.158722 1.649 426.154907 2.538 430.171875 3.506 444.164978 7.347 445.194885 6.697 477.221985 13.592 484.183472 6.745 486.199677 1.649 489.222687 1.993 511.227661 3.711 513.223633 8.815 531.231812 57.530998 END IONS BEGIN IONS TITLE=CCMSLIB00010138967 PEPMASS=531.231 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=MCE-DRUG NAME=olafertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1 INCHI=InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35) INCHIAUX=IDRGFNPZDVBSSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138967 SCANS=9243 42.03381 4.634 44.049431 6.592 45.033447 6.137 55.017731 26.820999 56.049374 13.199 58.064999 9.969 68.049332 3.137 70.064957 83.07 72.080551 3.005 74.059822 3.411 82.065056 2.664 83.060181 5.43 84.068062 1.875 84.080574 40.202 86.059853 3.67 88.0755 100.0 97.075851 6.754 98.059883 2.11 98.083755 1.619 99.043922 5.839 100.075531 43.818001 102.091164 5.655 110.059937 1.61 111.091507 7.439 114.091225 8.853 127.086548 7.015 129.102173 2.207 149.712418 2.794 173.52951 1.544 211.104477 2.372 220.08757 3.84 222.103043 1.957 244.086884 1.702 246.103561 3.892 247.098083 2.797 257.095612 1.945 258.105011 1.631 327.104218 1.507 361.119812 1.617 362.123169 11.392 363.141724 1.411 363.145935 1.918 368.132568 2.557 370.147827 3.96 376.139954 2.16 388.139221 3.726 390.154114 10.569 402.154938 3.433 416.133728 7.287 424.158722 1.649 426.154907 2.538 430.171875 3.506 444.164978 7.347 445.194885 6.697 477.221985 13.592 484.183472 6.745 486.199677 1.649 489.222687 1.993 511.227661 3.711 513.223633 8.815 531.231812 57.530998 END IONS BEGIN IONS TITLE=CCMSLIB00010138968 PEPMASS=531.231 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=MCE-DRUG NAME=olafertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1 INCHI=InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35) INCHIAUX=IDRGFNPZDVBSSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138968 SCANS=9244 42.03381 5.578 44.049454 7.936 45.033451 7.387 55.017742 32.286999 56.049393 15.889 58.065014 12.001 68.049347 3.776 70.064972 100.0 72.080536 3.618 74.059853 4.106 82.065094 2.195 83.060219 6.536 84.068062 2.257 84.080627 23.275 86.059792 3.634 88.075531 99.866997 97.075874 8.131 98.060013 2.312 98.083755 1.949 99.044128 2.503 100.075577 41.431 102.091202 6.807 111.091606 2.065 114.091263 3.416 127.08667 3.7 149.712418 3.363 211.104477 2.855 220.08757 4.623 222.103043 2.355 244.086884 2.049 246.103561 4.685 247.098801 3.367 257.095612 2.341 258.105011 1.963 327.104218 1.815 361.119812 1.947 362.123047 13.714 363.141724 1.698 368.132568 3.078 370.148071 4.767 376.139954 2.6 388.139404 4.485 390.154236 11.814 402.15564 2.872 416.134857 5.11 445.193146 2.35 477.218567 2.063 END IONS BEGIN IONS TITLE=CCMSLIB00010138970 PEPMASS=531.231 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=MCE-DRUG NAME=olafertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1 INCHI=InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35) INCHIAUX=IDRGFNPZDVBSSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138970 SCANS=9246 44.04937 2.81 45.033436 2.292 55.0177 11.075 56.049339 7.063 58.064976 7.386 68.049316 1.985 70.064926 37.071999 72.080566 2.515 74.059746 1.569 82.065033 2.664 83.060081 2.276 84.080551 40.202 86.059898 3.67 88.07547 100.0 97.075806 4.017 98.059761 2.11 99.043854 5.839 100.075493 43.818001 102.09111 4.772 110.059937 1.61 111.091484 7.439 114.091217 8.853 127.086494 7.015 129.102173 2.207 247.097198 2.236 362.123505 4.274 363.145935 1.918 370.147461 2.695 388.138947 2.367 390.153992 10.569 402.154449 3.433 416.133087 7.287 424.158722 1.649 426.154907 2.538 430.171875 3.506 444.164978 7.347 445.195404 6.697 477.222412 13.592 484.183472 6.745 486.199677 1.649 489.222687 1.993 511.227661 3.711 513.223633 8.815 531.233459 15.394 END IONS BEGIN IONS TITLE=CCMSLIB00010138971 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=MCE-DRUG NAME=terbutaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010138971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138971 SCANS=9247 41.038658 0.285 42.010113 0.09 42.033909 0.883 43.017952 1.264 43.041759 0.259 44.013214 0.118 44.049591 0.128 50.015236 0.57 51.023037 16.827999 52.03088 0.065 53.002293 0.158 53.038677 4.37 54.046497 1.072 55.017941 4.243 55.054256 0.292 56.049572 0.191 57.069843 11.914 57.073074 0.293 63.02301 0.875 64.03083 0.144 65.038635 1.372 66.046547 0.069 67.017944 0.163 67.041718 0.896 67.054245 1.404 68.049492 0.587 68.997116 13.812 68.999352 0.151 69.033554 0.688 69.057297 0.102 69.069931 0.175 70.028687 0.386 71.012817 0.119 77.038651 12.753 78.046501 0.383 79.017906 0.183 79.021233 0.141 79.054276 10.983 79.056351 0.167 80.04953 0.41 81.033569 2.03 81.057343 0.156 81.069839 0.515 82.041389 4.798 82.043495 0.046 82.06514 1.618 83.04921 0.055 83.07299 0.082 84.080803 3.03 86.09655 0.273 89.038666 1.152 90.046532 0.101 91.054253 0.531 92.025749 0.061 92.049568 0.124 94.041412 0.23 95.012856 0.414 95.049232 30.562 95.052002 0.426 96.04454 0.144 96.057068 0.079 96.080696 0.19 97.053452 0.065 97.06488 0.684 105.033539 0.085 105.044838 4.374 105.057358 0.068 106.041557 0.089 106.065239 1.174 107.029251 0.131 107.042572 0.119 107.044968 0.334 107.049225 70.431999 107.052734 0.732 107.055603 0.489 107.062302 0.53 107.065926 0.353 107.073097 0.06 108.044456 0.351 109.028503 0.319 109.052216 0.167 109.062775 0.062 109.064911 2.543 110.036339 18.474001 110.038963 0.194 110.041939 0.063 110.051521 0.139 110.060112 3.158 111.044189 0.135 116.049583 0.169 117.033638 0.066 117.057411 0.171 118.065308 0.269 119.06044 0.059 123.044182 1.125 124.075867 0.412 125.047447 0.081 125.0541 0.161 125.059822 39.040001 125.062035 0.397 125.065224 0.354 125.081184 0.221 127.035568 0.952 133.052414 0.162 134.060211 1.344 135.04425 5.605 135.055511 0.746 135.068146 0.079 144.055771 0.133 149.712433 0.108 149.71669 0.207 149.717987 0.178 149.72023 0.064 152.033798 0.217 152.042053 0.749 152.047729 0.693 152.052902 0.08 152.061325 0.243 152.063568 0.473 152.070862 100.0 152.078156 0.677 152.085693 0.138 152.090546 0.061 152.093994 0.464 152.09996 0.658 152.108032 0.241 153.054764 0.091 156.944077 0.123 170.068604 0.178 170.081757 11.227 173.523926 0.112 173.531082 0.13 208.134018 1.691 226.124283 0.164 226.144684 14.753 END IONS BEGIN IONS TITLE=CCMSLIB00010138972 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=MCE-DRUG NAME=terbutaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010138972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138972 SCANS=9248 41.03854 0.285 42.033787 0.355 43.017761 0.191 53.038498 0.298 55.017776 0.265 55.054131 0.126 57.069836 11.914 57.073074 0.293 65.038429 0.189 67.054092 0.584 68.049385 0.275 68.996956 4.337 70.028511 0.292 77.038414 0.136 79.021233 0.141 79.0541 5.274 80.049553 0.131 81.033432 0.211 81.069725 0.515 82.065033 0.907 84.080688 2.136 86.09655 0.273 91.054123 0.346 94.041405 0.157 95.049065 3.145 96.080574 0.19 97.064812 0.546 105.044609 0.478 106.065132 0.814 107.049103 41.514 107.056557 0.489 107.062302 0.53 107.065926 0.353 108.044373 0.264 109.028358 0.263 109.05204 0.13 109.064842 1.32 110.036217 2.192 110.051521 0.139 110.060043 3.089 111.044128 0.135 123.044121 0.566 124.075798 0.169 125.059807 26.718 125.081184 0.221 127.035583 0.952 134.060181 1.344 135.044266 2.001 135.055557 0.746 149.715759 0.207 149.717987 0.178 152.033798 0.217 152.042053 0.749 152.047729 0.693 152.070923 100.0 152.085342 0.138 152.093994 0.464 152.09996 0.658 152.108032 0.241 156.944077 0.123 170.068604 0.178 170.081757 11.227 173.531082 0.13 208.134018 1.691 226.124283 0.164 226.144684 14.753 END IONS BEGIN IONS TITLE=CCMSLIB00010138973 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=MCE-DRUG NAME=terbutaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010138973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138973 SCANS=9249 57.070061 3.939 86.096687 0.273 107.049614 0.381 109.065094 0.159 125.060043 1.929 127.035698 0.952 135.044479 0.309 149.717987 0.178 152.033813 0.217 152.042145 0.749 152.04776 0.693 152.070984 100.0 152.094009 0.464 152.099976 0.658 152.108093 0.241 170.068604 0.178 170.081757 11.227 173.531082 0.13 208.134018 1.691 226.124283 0.164 226.144669 14.753 END IONS BEGIN IONS TITLE=CCMSLIB00010138974 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=MCE-DRUG NAME=terbutaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010138974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138974 SCANS=9250 41.038528 0.688 42.033787 0.855 43.017761 0.46 53.038498 0.717 55.017776 0.639 55.054131 0.304 57.069782 28.700001 57.07309 0.705 57.074791 0.671 65.038429 0.455 67.054092 1.407 68.049385 0.662 68.996956 10.448 70.028511 0.704 77.038414 0.327 79.021233 0.338 79.0541 12.704 80.049553 0.316 81.033432 0.508 81.069725 1.24 82.065033 2.185 84.080688 5.146 91.054123 0.834 94.041405 0.379 95.049065 7.576 96.080574 0.458 97.064812 1.314 105.044609 1.151 106.065132 1.96 107.049095 100.0 107.056557 1.178 107.062302 1.277 107.065926 0.85 108.044373 0.636 109.028358 0.634 109.05204 0.313 109.064812 3.18 110.036217 5.28 110.051521 0.336 110.060043 7.44 111.044128 0.324 123.044121 1.365 124.075798 0.407 125.059784 64.359001 125.081184 0.532 127.035492 1.698 134.060211 3.238 135.044205 4.819 135.055557 1.796 149.715759 0.5 152.070862 13.876 152.085342 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010138975 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=MCE-DRUG NAME=terbutaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010138975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138975 SCANS=9251 41.038559 0.213 57.069794 8.891 57.073048 0.222 86.096321 0.229 107.049156 2.744 109.064835 0.85 110.060066 0.867 125.059822 12.783 127.0355 0.855 134.060043 0.298 135.044312 1.593 152.033768 0.186 152.041931 0.718 152.047684 0.536 152.070847 100.0 152.093964 0.527 152.09993 0.747 152.107971 0.304 156.944077 0.173 170.081741 2.03 226.144974 1.138 END IONS BEGIN IONS TITLE=CCMSLIB00010138981 PEPMASS=291.086 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=MCE-DRUG NAME=(-)-Epicatechin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138981 SCANS=9257 43.017941 6.054 46.995106 1.887 51.023003 21.110001 53.038616 1.452 55.017895 7.583 55.054268 4.103 61.010757 1.236 62.018459 7.76 65.03862 9.552 67.01783 2.633 67.054283 1.369 68.997131 8.892 69.033524 1.489 71.012772 1.485 74.930794 6.576 77.038612 10.129 83.049103 3.781 91.054321 9.671 93.033493 3.611 93.901604 3.126 95.049179 5.473 97.028633 1.137 105.033585 2.332 111.04409 9.798 119.04924 9.492 123.044067 41.569 123.116936 1.206 138.92601 1.963 139.039047 100.0 147.044189 14.773 149.70015 1.15 149.706589 2.366 149.714691 4.459 149.717316 3.909 149.725632 2.709 149.732483 1.193 156.892181 3.378 165.054825 13.551 171.91571 15.978 173.521286 2.933 173.523041 2.473 173.525726 2.485 174.902832 2.602 189.9263 12.414 207.065674 3.956 249.930191 6.235 291.087738 4.009 END IONS BEGIN IONS TITLE=CCMSLIB00010138982 PEPMASS=291.086 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=MCE-DRUG NAME=(-)-Epicatechin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138982 SCANS=9258 55.017895 6.964 62.018333 7.505 74.930794 14.537 111.044106 7.042 119.049248 10.133 123.043961 52.584 139.039032 100.0 147.044174 15.866 165.054794 29.958 173.52095 6.484 189.9263 13.628 207.065674 8.745 249.930283 13.783 291.087738 8.863 END IONS BEGIN IONS TITLE=CCMSLIB00010138983 PEPMASS=291.086 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=MCE-DRUG NAME=(-)-Epicatechin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138983 SCANS=9259 55.017895 13.244 62.018333 14.272 74.930794 27.645 111.044106 13.392 119.049248 19.27 123.043991 100.0 139.039047 83.037003 147.044357 24.452 END IONS BEGIN IONS TITLE=CCMSLIB00010138984 PEPMASS=291.086 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=MCE-DRUG NAME=(-)-Epicatechin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138984 SCANS=9260 123.043907 45.198002 139.039017 100.0 147.043991 9.639 165.054825 29.958 173.52095 6.484 189.926575 6.1 249.930176 13.783 291.087738 8.863 END IONS BEGIN IONS TITLE=CCMSLIB00010138985 PEPMASS=291.086 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=MCE-DRUG NAME=(-)-Epicatechin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138985 SCANS=9261 123.043983 47.726002 139.039032 100.0 147.044144 16.183001 165.054749 23.117001 189.926178 13.9 207.065674 8.92 249.930481 7.488 END IONS BEGIN IONS TITLE=CCMSLIB00010138986 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138986 SCANS=9262 41.0387 1.375 42.033962 0.396 43.029255 1.588 44.049652 1.364 50.015205 0.464 51.02301 2.093 53.038723 1.347 54.010124 0.16 55.017967 0.497 55.054367 0.381 59.048134 1.941 60.044514 0.416 60.055748 5.23 62.015175 0.374 63.022964 2.262 65.03862 54.655998 65.040733 0.281 66.046455 2.158 67.054306 0.906 68.049576 17.086 69.057388 0.578 70.065231 52.237999 70.068596 0.819 70.074303 0.42 71.049202 0.649 72.055763 0.7 73.063576 3.738 77.038643 0.196 79.054291 0.855 81.033653 2.109 81.069931 1.671 84.068344 0.329 85.064842 0.889 85.07618 0.62 86.071449 0.488 87.079277 2.449 89.038673 0.188 91.049934 0.147 91.054298 84.785004 91.057007 0.901 91.067772 0.399 93.033592 0.156 93.044792 0.895 93.070076 0.449 94.041389 6.197 95.049187 0.497 95.060577 0.476 96.044518 1.278 97.076271 2.056 98.060402 0.359 100.075851 0.413 101.047318 1.89 101.094826 0.394 107.049217 1.166 109.064941 72.139999 109.06813 0.375 109.082886 0.493 110.071503 8.202 111.026855 0.408 111.044151 0.371 111.079346 7.254 112.087105 2.17 113.059952 4.556 113.07077 0.525 114.055122 4.073 119.06057 45.306999 119.065445 0.19 120.057571 0.232 121.065269 0.398 127.086777 0.776 128.070831 21.816999 129.078629 1.188 130.086563 1.348 139.021622 5.925 149.713211 0.347 149.71611 0.644 149.718872 0.41 154.986588 0.621 154.993637 0.629 155.005432 1.588 155.016479 100.0 155.046417 0.639 164.038055 1.349 172.043442 0.403 173.027008 0.345 173.092346 0.371 173.520477 0.412 173.522568 0.356 173.525223 0.458 224.023972 0.527 224.074707 86.530998 242.049133 0.507 251.085739 0.31 252.069489 0.517 266.096344 1.003 269.096893 0.365 284.095703 8.01 301.122253 2.979 326.117188 5.14 343.045685 0.479 343.143585 73.163002 END IONS BEGIN IONS TITLE=CCMSLIB00010138987 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138987 SCANS=9263 41.038822 0.713 42.033993 0.396 43.029255 1.588 44.049652 1.364 53.038738 1.347 55.018021 0.497 55.054367 0.381 59.048134 1.941 60.044514 0.416 60.055748 5.23 65.03875 3.991 67.054337 0.906 68.049599 17.086 69.057388 0.578 70.065231 52.237999 70.068596 0.819 70.074303 0.42 71.049202 0.649 72.055763 0.7 73.063576 3.738 81.033653 2.109 84.068344 0.329 85.064842 0.889 85.07618 0.62 86.071449 0.488 87.079277 2.449 91.054428 50.828999 91.067772 0.399 93.044746 0.315 93.070076 0.449 95.049164 0.497 95.060577 0.476 96.044533 1.278 97.076271 2.056 98.060402 0.359 100.075851 0.413 101.047318 1.89 101.094826 0.394 109.065025 72.139999 109.082886 0.493 110.07151 8.202 111.026855 0.408 111.079346 7.254 112.087105 2.17 113.059952 4.556 113.07077 0.525 114.055191 3.272 119.060654 45.306999 121.065269 0.398 127.086777 0.776 128.070877 21.816999 129.078629 1.188 130.086563 1.348 139.021622 5.925 149.715698 0.454 154.986588 0.621 154.993637 0.629 155.005432 1.588 155.01651 100.0 155.046417 0.639 164.038055 1.349 172.043442 0.403 173.027008 0.345 173.092346 0.371 173.520477 0.412 173.52475 0.458 224.023972 0.527 224.074707 86.530998 242.049133 0.507 251.085739 0.31 252.069489 0.517 266.096344 1.003 269.096893 0.365 284.095703 8.01 301.122253 2.979 326.117188 5.14 343.045685 0.479 343.143585 73.163002 END IONS BEGIN IONS TITLE=CCMSLIB00010138988 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138988 SCANS=9264 70.064758 6.3 128.070236 11.185 155.016342 14.398 173.525101 8.932 224.074478 100.0 343.145111 10.571 END IONS BEGIN IONS TITLE=CCMSLIB00010138989 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138989 SCANS=9265 41.038822 0.988 42.033993 0.549 43.029263 2.202 44.049671 1.89 53.038742 1.868 55.018021 0.689 55.054367 0.528 59.048069 2.69 60.044537 0.576 60.055782 6.692 65.038742 5.532 67.054382 1.256 68.049606 23.684 69.057388 0.802 70.065247 72.411003 70.074303 0.583 71.049255 0.9 72.055763 0.97 73.063576 5.182 81.033661 2.923 84.068344 0.456 85.064865 1.233 85.07618 0.86 86.071465 0.677 87.0793 2.147 91.05442 70.458 91.067772 0.553 93.044746 0.436 93.070076 0.623 95.049164 0.689 95.060524 0.659 96.044571 1.772 97.076271 2.429 98.060402 0.498 100.075874 0.573 101.047348 2.62 101.094643 0.547 109.065018 100.0 109.082886 0.683 110.07151 11.37 111.026855 0.566 111.07933 5.223 112.087112 1.867 113.059975 2.738 113.070862 0.6 114.055199 4.535 119.060646 62.804001 121.065231 0.552 128.070908 13.867 139.021622 6.349 155.016479 82.769997 155.045959 0.501 164.038177 0.709 173.520065 0.571 173.524063 0.635 224.074753 12.814 END IONS BEGIN IONS TITLE=CCMSLIB00010138990 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138990 SCANS=9266 60.055679 3.97 70.06514 2.622 111.079102 0.416 112.087112 1.17 113.059647 0.642 128.07074 8.432 130.086578 0.475 139.021362 0.442 149.715698 0.62 155.016525 2.249 173.520889 0.553 224.074417 65.726997 242.049026 0.693 251.085724 0.418 266.0961 1.083 269.096893 0.499 284.095703 10.948 301.122253 4.072 326.117126 7.025 343.045685 0.655 343.143555 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138991 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138991 SCANS=9267 43.029236 0.686 44.049625 0.812 53.038734 0.547 59.048336 0.635 60.044479 0.32 60.055752 5.23 65.038811 0.703 67.05423 0.352 68.049583 7.454 70.065224 40.299999 70.068596 0.819 71.049118 0.389 73.063576 1.149 81.033638 1.817 85.064796 0.54 86.071419 0.305 87.079262 2.449 91.054474 14.144 95.060646 0.411 96.044487 1.172 97.076271 2.056 100.075829 0.359 101.047272 1.18 101.095032 0.349 109.065033 26.728001 110.071518 4.062 111.079361 7.254 112.087097 2.17 113.059967 4.556 113.070702 0.525 114.055176 1.639 119.060669 17.236 121.065308 0.357 127.086777 0.776 128.070923 21.816999 129.078629 1.188 130.086563 1.348 139.021637 5.925 154.986588 0.621 154.993637 0.629 155.005432 1.588 155.016525 100.0 155.046677 0.639 164.03801 1.349 172.043442 0.403 173.027008 0.345 173.092346 0.371 173.525101 0.457 224.023972 0.527 224.07489 86.530998 242.049255 0.476 251.085739 0.31 252.069489 0.517 266.096558 1.003 326.118317 0.309 343.144897 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010138992 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138992 SCANS=9268 41.038822 0.988 42.033993 0.549 43.029263 2.202 44.049671 1.89 53.038742 1.868 55.018021 0.689 55.054367 0.528 59.048069 2.69 60.044537 0.576 60.055782 6.692 65.038742 5.532 67.054382 1.256 68.049614 23.684 69.057388 0.802 70.065254 72.411003 70.074303 0.583 71.049255 0.9 72.055763 0.97 73.063576 5.182 81.033661 2.923 84.068344 0.456 85.064865 1.233 85.07618 0.86 86.071465 0.677 87.0793 2.147 91.054428 70.458 91.067772 0.553 93.044746 0.436 93.070076 0.623 95.049164 0.689 95.060524 0.659 96.044571 1.772 97.076271 2.429 98.060402 0.498 100.075874 0.573 101.047348 2.62 101.094643 0.547 109.065033 100.0 109.082886 0.683 110.07151 11.37 111.026855 0.566 111.07933 5.223 112.087112 1.867 113.059975 2.738 113.070862 0.6 114.055199 4.535 119.060661 62.804001 121.065231 0.552 128.070923 13.867 139.021622 6.349 155.016495 82.769997 155.045959 0.501 164.038177 0.709 173.524063 0.635 224.074768 12.814 END IONS BEGIN IONS TITLE=CCMSLIB00010138993 PEPMASS=343.143 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=MCE-DRUG NAME=Tame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1 INCHIAUX=FKMJXALNHKIDOD-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138993 SCANS=9269 60.055679 3.97 70.06514 2.622 111.079102 0.416 112.087112 1.17 113.059647 0.642 128.07074 8.432 130.086578 0.475 139.021362 0.442 155.016525 2.249 173.520477 0.553 224.074402 65.726997 242.049026 0.693 251.085724 0.418 266.0961 1.083 269.096893 0.499 284.095703 10.948 301.122253 4.072 326.117126 7.025 343.045685 0.655 343.143524 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010138994 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138994 SCANS=9270 40.03088 0.638 41.026115 0.851 41.038692 0.344 42.033939 0.949 43.041767 0.3 50.015202 1.0 51.023006 17.476 52.018276 1.225 52.030865 0.227 53.0261 0.346 53.038658 1.092 54.033913 5.482 55.017925 0.094 55.054352 0.077 57.519779 0.068 63.022987 0.108 65.02607 1.224 65.038628 17.576 65.040657 0.149 66.033882 0.908 66.04644 31.732 66.048492 0.32 67.041687 1.394 67.054253 0.485 68.997124 0.337 75.022957 0.157 76.030807 0.254 77.03862 13.58 77.040642 0.23 78.033882 2.811 78.046463 0.252 79.05426 4.522 89.038612 4.788 90.046463 3.293 91.054276 2.033 92.049545 9.827 92.052094 0.099 92.06208 0.661 93.049904 0.08 93.05294 0.271 93.057358 100.0 93.060181 1.035 93.063477 0.164 93.065804 0.085 93.069778 0.315 94.06163 0.152 94.06517 39.068001 94.067871 0.449 95.049187 12.957 95.051949 0.176 96.044449 0.317 101.038658 0.306 102.046448 0.682 103.054276 5.614 104.049538 0.426 104.062103 0.101 105.033554 0.227 105.044792 2.056 105.057381 0.375 105.069931 1.383 106.065193 3.724 107.049301 0.077 107.085518 0.089 115.04174 0.485 115.054298 1.727 116.049515 0.148 116.062119 0.287 117.0336 0.214 117.05735 0.461 117.069969 0.649 118.065186 1.557 119.04924 0.381 119.073036 7.217 120.080864 0.541 121.064911 0.394 122.091209 0.263 122.096405 56.498001 122.098557 0.454 122.101669 0.369 122.10537 0.903 122.112389 0.728 122.116882 0.505 122.122833 0.184 123.080551 0.728 127.041862 0.101 127.054321 0.127 128.049561 3.18 128.062073 0.371 129.033569 0.264 129.044846 0.447 129.057388 0.508 129.069977 0.333 130.041428 0.088 130.065231 5.304 130.068207 0.094 131.04924 0.212 131.073029 0.192 132.044495 0.889 132.056961 0.103 132.080856 0.993 133.052338 0.077 133.064713 0.094 133.076126 0.237 134.06015 1.19 134.091812 0.154 134.096542 28.143 134.099152 0.088 134.102554 0.264 135.080566 0.236 140.049622 0.134 141.057388 0.211 142.065186 0.241 143.036682 0.887 143.073074 0.615 144.080917 1.447 145.052307 0.144 145.064896 0.299 146.06015 0.388 146.096497 0.09 147.067993 0.968 149.702927 0.125 149.710388 0.214 149.712265 0.094 149.715332 0.315 149.717636 0.312 149.724594 0.159 149.732178 0.075 154.065231 0.297 155.060379 0.148 155.073135 0.084 156.044479 1.378 156.080887 0.214 157.052322 0.154 158.060211 0.728 159.068054 0.253 160.075897 0.48 162.091568 10.225 169.05249 0.399 170.024017 0.085 170.060196 0.157 171.068008 0.131 173.519806 0.19 173.521866 0.182 173.523941 0.482 173.529037 0.149 174.055267 0.936 174.091568 0.121 184.039612 1.735 184.076004 0.194 185.047302 0.148 186.055252 0.395 186.091766 0.109 187.063202 0.127 199.026855 0.119 202.050354 0.185 202.086609 0.075 203.058014 0.225 204.065842 0.134 213.042511 0.123 214.043823 0.077 214.050339 17.072001 215.058258 0.181 217.037384 0.1 220.060883 0.244 228.06604 0.765 230.054916 0.125 230.068176 0.212 230.070724 0.13 230.081635 23.938 230.091721 0.096 230.095078 0.154 230.108414 0.156 232.060989 9.441 246.076813 0.379 248.063446 0.119 248.077072 0.078 248.092133 14.25 248.099854 0.078 351.171326 2.046 END IONS BEGIN IONS TITLE=CCMSLIB00010138995 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138995 SCANS=9271 77.038719 0.25 79.054253 0.331 92.049576 0.213 93.057327 14.559 93.068787 0.311 94.065132 22.266001 95.049332 0.471 103.054192 0.37 105.069565 0.335 106.065201 0.999 117.070023 0.209 119.073059 0.586 120.080795 0.494 121.065186 0.327 122.096306 100.0 122.10537 1.598 122.112389 1.289 122.116882 0.895 122.122833 0.326 123.080673 0.669 130.065353 0.816 132.080795 0.361 134.060089 1.432 134.096573 23.215 144.080856 1.236 147.068054 0.803 156.044342 0.267 158.060349 0.24 160.076035 0.338 162.091614 18.099001 173.519806 0.337 173.522797 0.375 173.529037 0.264 174.055435 0.368 184.039627 0.757 202.050873 0.328 214.050568 9.966 215.058777 0.23 220.060822 0.432 228.066208 0.899 230.054916 0.222 230.081757 27.608 230.108414 0.276 232.061218 14.552 246.077026 0.671 248.063446 0.211 248.092239 25.221001 351.171326 3.621 END IONS BEGIN IONS TITLE=CCMSLIB00010138996 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138996 SCANS=9272 77.038719 1.031 79.054253 1.365 92.049576 0.876 93.057312 59.979 93.068787 1.283 94.06514 91.730003 95.049332 1.942 103.054192 1.525 105.069565 1.381 106.065201 4.115 117.070023 0.861 119.073059 2.413 120.080795 2.033 121.065186 1.347 122.096504 100.0 123.080673 2.757 130.065353 3.364 132.080795 1.487 134.060089 5.901 134.096573 95.639999 144.080856 5.092 147.068054 3.309 156.044342 1.101 158.060349 0.988 160.076035 1.391 162.091614 74.560997 173.519928 1.389 174.055435 1.514 184.039627 3.117 202.050873 1.352 214.050568 41.056 215.058777 0.949 220.060822 1.779 228.066208 3.705 230.054916 0.914 230.081985 42.290001 230.108414 1.136 232.061218 59.952999 246.077026 2.763 248.063446 0.87 248.092484 19.135 END IONS BEGIN IONS TITLE=CCMSLIB00010138997 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138997 SCANS=9273 93.057518 0.485 94.064873 0.562 122.09626 100.0 122.105431 1.598 122.112389 1.289 122.116806 0.895 122.122803 0.326 173.522797 0.375 230.081711 27.608 248.092255 12.347 351.171295 3.621 END IONS BEGIN IONS TITLE=CCMSLIB00010138998 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138998 SCANS=9274 93.057579 0.555 94.065079 1.322 122.096298 100.0 122.105293 1.469 122.116982 0.869 122.122871 0.341 173.519669 0.379 173.529037 0.305 230.081711 31.076 248.092194 29.073999 351.171478 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010138999 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010138999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010138999 SCANS=9275 77.038719 1.031 79.054253 1.365 92.049576 0.876 93.057358 59.979 93.068787 1.283 94.065193 91.730003 95.049332 1.942 103.054192 1.525 105.069565 1.381 106.065224 4.115 117.070023 0.861 119.073059 2.413 120.080795 2.033 121.065292 1.347 122.096542 100.0 123.080673 2.757 130.065353 3.364 132.080795 1.487 134.060135 5.901 134.096603 95.639999 144.080933 5.092 147.068054 3.309 156.044342 1.101 158.060349 0.988 160.076035 1.391 162.09166 74.560997 173.519928 1.389 174.055435 1.514 184.039749 3.117 202.050873 1.352 214.050552 41.056 215.058777 0.949 220.060684 1.779 228.066208 3.705 230.054916 0.914 230.081985 42.290001 230.108414 1.136 232.061234 59.952999 246.076935 2.763 248.063446 0.87 248.092453 19.135 END IONS BEGIN IONS TITLE=CCMSLIB00010139000 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139000 SCANS=9276 93.057518 0.485 94.064873 0.562 122.096275 100.0 122.105415 1.598 122.112389 1.289 122.116806 0.895 122.122803 0.326 173.522797 0.375 230.081711 27.608 248.092255 12.347 351.171234 3.621 END IONS BEGIN IONS TITLE=CCMSLIB00010139001 PEPMASS=351.17 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=MCE-DRUG NAME=Paquinimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3 INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139001 SCANS=9277 93.057579 0.555 94.065079 1.322 122.096336 100.0 122.105171 1.469 122.116982 0.869 122.122871 0.341 173.519669 0.379 230.081711 31.076 248.092209 29.073999 351.171478 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010139007 PEPMASS=459.238 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=MCE-DRUG NAME=fumagillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 INCHIAUX=NGGMYCMLYOUNGM-CSDLUJIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139007 SCANS=9283 43.017872 5.565 51.022987 11.173 53.038643 6.012 55.017883 9.454 55.054161 6.479 63.022934 2.598 65.03862 17.475 68.997093 2.367 69.06974 16.636999 77.038597 43.247002 78.046425 5.924 79.054146 37.842999 81.069702 10.094 83.012733 6.942 91.054207 54.459 93.033592 2.422 93.069893 6.266 95.049141 47.081001 99.080215 5.303 102.046425 4.969 103.054237 65.007004 104.062111 7.699 105.044762 9.103 105.069817 30.287001 107.049126 11.014 107.085312 11.409 109.064781 8.69 115.054283 6.833 116.062035 2.841 117.069786 6.991 119.08551 13.718 121.028481 5.155 121.064781 15.696 123.08033 7.718 125.09597 12.779 128.061996 2.14 129.069855 6.421 131.049179 100.0 131.085541 24.239 133.064865 3.964 135.080368 8.31 139.075424 6.344 142.077713 2.416 143.085648 2.204 145.064941 4.902 145.101227 8.469 147.080414 8.983 149.059799 13.155 149.096161 9.036 149.715286 8.981 157.101395 1.982 159.044083 5.775 159.080444 6.268 165.091095 4.489 173.096191 4.318 173.521454 2.985 173.5233 7.867 173.526352 5.678 173.52919 5.783 177.054932 79.943001 177.091354 6.085 187.148346 11.172 197.132797 11.272 215.14357 25.117001 233.154327 17.194 247.170151 6.91 265.181671 7.472 END IONS BEGIN IONS TITLE=CCMSLIB00010139008 PEPMASS=459.238 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=MCE-DRUG NAME=fumagillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 INCHIAUX=NGGMYCMLYOUNGM-CSDLUJIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139008 SCANS=9284 43.017872 6.961 55.054115 8.104 69.069672 20.811001 79.054031 31.375 81.069702 12.627 83.012642 7.292 91.054085 43.164001 93.069916 7.553 95.049011 16.277 99.080215 6.634 103.0541 38.207001 105.069748 35.929001 107.049126 5.265 107.085312 14.272 109.064781 10.87 117.069771 8.745 119.08551 17.16 121.028564 5.471 121.064758 17.591 123.08033 9.655 125.09597 15.985 129.069855 8.032 131.049103 75.217003 131.085434 14.849 135.080368 10.395 139.075424 7.935 145.065018 6.132 145.101212 10.594 147.080414 11.236 149.059799 16.455999 149.096161 11.303 159.044006 7.223 159.080368 7.841 165.091095 5.615 173.096069 5.402 173.526352 7.103 173.52919 7.234 177.054932 100.0 177.091446 7.611 187.148285 13.975 197.132858 14.101 215.143661 31.419001 233.154587 21.507 247.170151 8.643 265.181671 9.346 END IONS BEGIN IONS TITLE=CCMSLIB00010139009 PEPMASS=459.238 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=MCE-DRUG NAME=fumagillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 INCHIAUX=NGGMYCMLYOUNGM-CSDLUJIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139009 SCANS=9285 43.017872 9.255 55.054115 10.774 69.069679 27.667999 79.054031 41.713001 81.069717 16.788 83.012695 6.939 91.054115 57.387001 93.069916 10.042 95.049011 21.639999 103.0541 50.796001 105.069794 47.768002 107.049126 7.0 107.085548 11.615 109.064674 7.803 117.069771 11.626 119.085495 22.813999 121.028564 7.273 121.06485 23.388 123.080467 9.422 129.070084 9.34 131.049103 100.0 131.085571 15.017 135.080246 7.654 145.101196 10.863 149.096451 9.844 END IONS BEGIN IONS TITLE=CCMSLIB00010139010 PEPMASS=459.238 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=MCE-DRUG NAME=fumagillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 INCHIAUX=NGGMYCMLYOUNGM-CSDLUJIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139010 SCANS=9286 69.069649 9.568 91.054039 17.099001 99.080215 6.634 107.085228 9.168 109.064804 10.87 119.085571 7.232 121.064713 6.834 123.080231 6.093 125.096001 15.985 131.049149 33.747002 131.08519 9.387 135.080444 5.898 139.075485 7.935 145.101425 6.796 147.08049 10.089 149.059708 11.221 149.095917 7.576 159.080368 7.841 173.52919 7.234 177.054932 100.0 187.148239 12.036 197.133011 14.101 215.143646 31.419001 233.154587 21.507 247.170609 8.643 265.181671 9.346 END IONS BEGIN IONS TITLE=CCMSLIB00010139011 PEPMASS=459.238 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=MCE-DRUG NAME=fumagillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 INCHIAUX=NGGMYCMLYOUNGM-CSDLUJIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139011 SCANS=9287 69.069679 16.209 81.069664 6.904 83.012604 9.677 91.05407 25.263 99.080215 8.072 105.06958 12.776 107.08522 18.938999 109.064819 11.243 119.085487 11.335 121.064621 13.088 123.080284 12.812 125.095932 18.431999 129.069641 10.659 131.049072 72.041 131.08548 19.705999 135.080383 13.795 139.075348 10.425 145.065018 8.138 145.101074 14.058 147.080338 14.911 149.05986 21.837999 149.096146 14.999 159.044006 9.586 165.091095 7.452 173.096069 7.169 173.526352 9.426 177.054932 100.0 177.091446 10.1 187.148331 18.546 197.13266 14.613 215.143677 30.622999 233.154572 23.774 247.16951 8.217 END IONS BEGIN IONS TITLE=CCMSLIB00010139012 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139012 SCANS=9288 67.041649 2.019 68.049347 100.0 69.069733 9.171 70.065002 2.88 80.049324 2.955 82.065002 35.205002 86.059937 30.549999 86.096275 41.035 96.044281 6.248 110.060051 10.938 120.044426 4.082 132.080994 4.161 138.054886 3.237 149.107513 3.546 149.701828 1.949 149.712494 3.967 149.717377 2.774 149.723145 1.924 160.075974 5.772 173.525726 5.627 173.529129 4.553 173.532074 3.619 177.102768 5.583 205.097519 4.785 209.024582 2.078 210.032318 21.174999 250.064346 2.029 326.118164 6.362 439.203186 6.393 527.20813 2.037 535.142944 3.196 648.226013 3.689 END IONS BEGIN IONS TITLE=CCMSLIB00010139013 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139013 SCANS=9289 67.041649 2.019 68.049347 100.0 69.069733 9.171 70.065002 2.88 80.049324 2.955 82.065002 35.205002 86.059937 30.549999 86.096283 41.035 96.044281 6.248 110.060051 10.938 120.044426 4.082 132.080994 4.161 138.054886 3.237 149.107513 3.546 149.717377 2.774 160.075974 5.772 177.102768 5.583 205.097733 2.053 209.024582 2.078 210.032318 21.174999 250.064346 2.029 END IONS BEGIN IONS TITLE=CCMSLIB00010139014 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139014 SCANS=9290 173.529053 100.0 173.532074 79.968002 439.203125 85.935997 535.144043 51.002998 648.226624 81.514 END IONS BEGIN IONS TITLE=CCMSLIB00010139015 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139015 SCANS=9291 68.049355 33.198002 86.059975 30.024 86.096222 42.026001 149.701828 30.483 149.712494 62.051998 149.723145 30.101 173.525726 88.028 173.52919 71.222 205.097427 74.857002 326.118164 99.518997 439.203247 100.0 527.20813 31.871 535.142151 49.997002 648.225098 39.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010139016 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139016 SCANS=9292 67.041649 2.019 68.049355 100.0 69.069733 9.171 70.065002 2.88 80.049324 2.955 82.065002 35.205002 86.059937 30.549999 86.096291 41.035 96.044281 6.248 110.060051 10.938 120.044426 4.082 132.080994 4.161 138.054886 3.237 149.107513 3.546 160.075974 5.772 177.102768 5.583 205.097733 2.053 209.024582 2.078 210.032318 21.174999 250.064346 2.029 END IONS BEGIN IONS TITLE=CCMSLIB00010139017 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139017 SCANS=9293 173.529053 100.0 439.203125 85.935997 535.144043 51.002998 648.226624 81.514 END IONS BEGIN IONS TITLE=CCMSLIB00010139018 PEPMASS=748.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asunaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3c2cc(Cl)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 INCHI=InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 INCHIAUX=XRWSZZJLZRKHHD-WVWIJVSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139018 SCANS=9294 68.049355 33.198002 86.059975 30.024 86.096222 42.026001 149.712097 51.147999 173.525726 88.028 205.097427 74.857002 326.118164 99.518997 439.203247 100.0 527.20813 31.871 535.142151 49.997002 648.225098 39.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010139024 PEPMASS=164.092 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=MCE-DRUG NAME=Migalastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-DPYQTVNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139024 SCANS=9300 41.026039 0.409 41.03857 8.405 41.04163 0.254 42.03384 10.411 42.035908 0.299 43.017845 2.51 43.054211 1.826 44.013115 0.136 44.049473 8.268 45.033497 0.956 51.022991 0.652 53.038589 17.931 54.03381 0.824 54.046455 0.42 55.017799 2.041 55.054195 10.263 56.049435 5.166 57.033451 11.338 58.028645 0.376 58.065041 1.595 59.036549 0.442 60.044292 21.780001 60.047836 0.471 65.038536 8.848 67.041565 10.607 67.054131 0.941 68.049362 31.584 68.05159 0.11 68.053596 0.606 68.055794 0.602 69.033363 33.513 69.037727 0.59 69.040054 0.667 69.057251 0.595 70.060959 0.292 70.065025 6.159 71.049034 2.346 72.044281 6.062 72.080612 0.338 73.028282 0.891 74.059914 1.005 80.049355 58.846001 80.051559 0.247 80.055077 0.838 80.057747 1.031 80.060173 0.63 81.033401 7.451 81.057274 2.689 82.041321 0.217 82.065041 29.266001 82.067307 0.256 82.070633 0.564 82.073502 0.434 82.076027 0.335 83.036499 0.192 83.049042 1.553 84.044266 0.992 85.052116 0.467 86.059944 9.772 87.043884 0.27 90.054848 11.453 92.049423 1.764 93.057266 0.234 96.044312 1.13 98.059929 14.639 99.043938 1.143 100.075584 5.298 102.054855 7.166 108.044334 0.263 110.059998 37.959999 110.064522 0.273 110.067787 0.438 110.077721 0.385 116.070625 0.93 128.070557 30.354 128.076263 0.199 128.079208 0.479 146.07431 0.192 146.081223 63.796001 146.086594 0.313 146.091537 0.98 146.108704 0.488 149.717606 0.336 164.059265 0.678 164.09201 100.0 164.124268 0.758 173.523041 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010139025 PEPMASS=164.092 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=MCE-DRUG NAME=Migalastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-DPYQTVNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139025 SCANS=9301 41.025948 0.271 41.038548 8.405 41.04163 0.254 42.033779 10.411 42.035908 0.299 43.017811 2.51 43.054192 1.826 44.049431 8.268 45.03347 0.956 53.038509 10.583 54.033733 0.824 55.01775 2.041 55.054123 10.263 56.049385 5.166 57.033386 11.338 58.028645 0.376 58.065022 1.595 59.03653 0.266 60.044235 21.780001 60.047836 0.471 65.038445 6.763 67.041504 10.607 67.054062 0.941 68.049286 31.584 68.053596 0.606 68.055794 0.602 69.033302 33.513 69.037727 0.59 69.040054 0.667 69.057228 0.273 70.060959 0.292 70.064957 6.159 71.04895 2.346 72.044205 6.062 72.080612 0.338 73.028168 0.891 74.059853 1.005 80.049286 58.846001 80.055077 0.838 80.057747 1.031 80.060173 0.63 81.03331 7.451 81.057182 1.132 82.064934 29.266001 82.070633 0.564 82.073502 0.434 82.076027 0.335 83.048927 1.553 84.044197 0.992 85.052109 0.467 86.059868 9.772 87.043884 0.27 90.054787 11.453 92.049339 1.764 96.044273 1.13 98.059883 14.639 99.043846 1.143 100.075523 5.298 102.054802 7.166 108.044334 0.263 110.059921 37.959999 110.067787 0.438 110.077721 0.385 116.070625 0.93 128.070541 30.354 128.079208 0.479 146.081253 63.796001 146.091537 0.98 146.108704 0.488 164.059265 0.678 164.09201 100.0 164.124268 0.758 173.523041 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010139026 PEPMASS=164.092 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=MCE-DRUG NAME=Migalastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-DPYQTVNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139026 SCANS=9302 41.025948 0.566 41.038551 17.528 41.04163 0.53 42.033802 21.712 42.035908 0.624 43.017815 5.235 43.054211 3.809 44.04945 17.243999 45.03347 1.994 53.038509 22.072001 54.033733 1.718 55.017773 4.257 55.054142 21.403999 56.049397 10.775 57.033394 23.646999 58.028645 0.785 58.065022 3.327 59.03653 0.555 60.044281 23.474001 65.03846 14.104 67.041504 22.120001 67.054146 1.571 68.049316 65.870003 68.053566 1.264 68.055885 1.256 69.033333 69.892998 69.037766 0.969 69.040115 1.392 69.057228 0.57 70.060959 0.61 70.064987 12.846 71.049004 4.893 72.044235 8.845 72.080612 0.706 73.028191 1.859 74.059883 2.095 80.049324 100.0 80.055031 1.049 80.057816 1.731 81.03334 9.18 81.057167 2.362 82.06498 41.631001 82.070534 0.678 82.073532 0.568 83.048973 2.637 84.044197 2.069 85.052109 0.974 86.059891 3.002 90.054794 1.078 92.04937 3.679 96.044273 2.357 98.059944 3.858 100.0756 2.139 102.054871 1.827 108.044327 0.54 110.059959 11.121 128.070648 1.491 146.081253 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010139027 PEPMASS=164.092 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=MCE-DRUG NAME=Migalastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-DPYQTVNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139027 SCANS=9303 41.038467 0.974 42.03376 11.123 43.01778 0.771 43.054077 0.541 44.049385 4.947 53.038494 1.754 55.017647 0.785 55.054066 4.495 56.049301 1.265 57.03336 7.922 60.04422 37.012001 60.047859 0.801 60.049679 0.787 65.038368 1.837 67.041466 1.721 67.053978 1.599 68.049248 31.534 68.053635 0.829 68.055641 0.621 69.033279 48.866001 69.037704 1.002 69.039978 0.86 69.042107 0.606 70.064926 7.064 71.048912 3.848 72.044189 10.301 73.02813 0.714 74.059807 1.192 80.049255 100.0 80.055084 1.425 80.057709 1.752 80.060173 1.07 81.033279 12.662 81.057236 0.46 82.064911 49.733002 82.070686 0.958 82.073486 0.738 82.076027 0.569 83.048935 2.639 84.044197 1.471 86.05986 16.607 87.043884 0.459 90.054787 19.462999 92.049278 1.819 98.059875 24.877001 99.043877 1.943 100.075508 9.003 102.054802 12.178 108.04435 0.447 110.059914 64.507004 110.067841 0.744 110.077843 0.655 116.07061 1.58 128.070541 48.166 128.079391 0.78 146.081238 65.396004 146.091476 0.876 164.092026 46.810001 END IONS BEGIN IONS TITLE=CCMSLIB00010139028 PEPMASS=164.092 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=MCE-DRUG NAME=Migalastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-DPYQTVNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139028 SCANS=9304 42.033756 3.035 44.049408 0.899 55.05407 0.56 56.049423 0.257 57.033413 0.999 60.044228 16.285999 60.047806 0.391 60.049717 0.362 67.0541 0.398 68.049278 7.046 69.033295 11.456 70.064934 0.877 71.048897 0.56 72.044182 2.445 80.049271 27.988001 80.055122 0.343 80.057716 0.533 81.033325 3.748 82.064911 10.603 83.048805 0.549 86.059868 5.233 90.054794 9.328 92.049408 0.264 98.059875 9.041 99.043785 0.549 100.075531 2.577 102.054794 3.743 110.059929 29.014999 110.067703 0.267 110.077553 0.295 116.070641 0.678 128.070541 30.354 128.079025 0.479 146.081253 63.796001 146.091568 0.98 146.108704 0.488 164.059265 0.678 164.09201 100.0 164.124268 0.758 173.523041 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010139029 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139029 SCANS=9305 41.038647 0.735 42.033886 3.407 43.017883 0.47 43.041698 0.336 44.049507 3.38 51.022945 0.311 53.038605 1.726 54.033859 0.829 55.017838 10.4 55.05423 25.983 56.049473 17.009001 57.057312 0.365 64.018166 2.233 65.03862 0.173 66.046402 0.181 68.049431 1.597 69.057243 0.773 69.069809 2.469 70.065071 3.417 72.044273 1.342 78.033798 0.319 79.054192 1.665 80.049423 0.234 81.044701 1.036 81.069801 6.964 82.02874 0.364 82.065018 0.933 83.072906 0.75 84.044212 0.698 91.029045 0.341 93.044701 0.185 94.065063 0.29 95.049095 0.209 96.044304 1.203 96.080673 1.603 98.059952 2.228 98.096344 71.268997 98.100128 0.78 98.102768 0.886 98.111061 0.518 99.080208 0.364 105.044716 2.828 108.055611 1.224 110.059959 1.059 118.039948 6.314 119.047768 0.318 132.055634 2.454 133.063477 0.586 134.096268 0.615 135.066498 8.673 136.050537 0.639 146.071243 0.41 147.066406 0.386 149.703796 0.269 149.712585 0.388 149.713989 0.241 149.716507 0.735 149.720169 0.34 149.726395 0.273 150.091446 0.167 152.106995 27.389999 152.117706 0.355 158.071289 0.533 159.058746 0.34 159.066544 47.076 159.072479 0.299 160.069855 0.248 160.074417 1.349 161.082321 0.227 171.066528 0.82 172.074478 1.467 173.082336 6.729 173.516113 0.336 173.523743 0.396 173.526474 0.232 174.090286 0.764 185.08226 0.269 189.077209 1.49 215.117096 0.439 215.119614 0.324 215.129395 65.932999 215.139023 0.289 215.141556 0.383 216.132568 0.535 232.156158 0.614 268.156342 0.639 286.091187 0.714 286.109436 0.498 286.128296 0.397 286.13913 0.488 286.166809 100.0 286.240479 0.584 286.667969 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010139030 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139030 SCANS=9306 43.017868 0.47 44.04948 3.38 55.017796 7.386 55.054192 3.415 56.049435 7.102 68.049408 1.065 69.069771 0.906 70.065033 1.114 72.044243 1.342 79.054192 1.665 81.06974 6.964 82.064842 0.43 84.044128 0.698 96.044243 1.203 96.08062 1.603 98.059898 2.228 98.096298 60.187 98.102768 0.886 98.111061 0.518 99.080208 0.364 110.059944 1.059 118.04023 0.554 134.09613 0.416 135.066498 3.205 147.066254 0.386 152.10701 18.533001 152.117706 0.355 159.066589 20.141001 160.074448 0.839 172.074585 0.618 173.082382 1.685 173.516113 0.336 173.523926 0.396 174.090439 0.494 189.077209 1.49 215.129593 26.66 232.156158 0.614 268.156342 0.639 286.091187 0.714 286.109436 0.498 286.128296 0.397 286.13913 0.488 286.166809 100.0 286.240479 0.584 286.667969 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010139031 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139031 SCANS=9307 43.017868 0.802 44.049522 5.77 55.017841 12.607 55.054214 5.829 56.049469 12.122 68.049461 1.818 69.069771 1.547 70.065033 1.901 72.044312 1.994 79.054192 2.842 81.069786 11.886 96.044342 1.976 96.080666 2.576 98.060028 1.836 98.096352 100.0 98.102531 1.197 110.060089 0.76 118.04023 0.945 135.066528 5.47 147.066254 0.659 152.106979 6.79 159.06662 34.377998 160.074448 1.433 172.074585 1.054 173.082291 2.877 174.090439 0.843 189.077057 1.129 215.129456 15.827 286.166779 1.478 END IONS BEGIN IONS TITLE=CCMSLIB00010139032 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139032 SCANS=9308 98.096512 5.816 135.06691 0.357 152.107117 17.898001 173.516113 0.336 189.077148 0.995 215.129669 2.859 268.155945 0.639 286.091187 0.714 286.109436 0.498 286.128296 0.397 286.13913 0.488 286.166779 100.0 286.240479 0.584 286.667969 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010139033 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139033 SCANS=9309 44.049404 3.047 55.017704 6.123 55.054092 1.285 56.049355 4.414 68.049286 0.812 72.044182 2.23 81.069672 8.36 82.064842 0.714 84.044128 1.159 96.044144 1.999 96.080566 2.663 98.059837 3.702 98.096222 100.0 98.102951 1.472 98.111061 0.861 99.080208 0.604 110.059883 1.759 134.09613 0.691 135.066437 5.31 152.106918 30.792 152.117706 0.59 159.066544 14.943 160.074463 1.276 173.082657 1.039 173.523926 0.658 189.077316 2.476 215.129623 44.294998 232.156158 1.02 268.157074 0.567 286.167175 12.698 END IONS BEGIN IONS TITLE=CCMSLIB00010139034 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139034 SCANS=9310 43.017868 0.802 44.049519 5.77 55.01783 12.607 55.054207 5.829 56.049465 12.122 68.049461 1.818 69.069771 1.547 70.065033 1.901 72.044304 1.994 79.054169 2.842 81.069794 11.886 96.044342 1.976 96.080688 2.576 98.060013 1.836 98.096367 100.0 98.102364 1.197 110.060059 0.76 118.04023 0.945 135.066544 5.47 147.066254 0.659 152.10704 6.753 159.06665 34.377998 160.074448 1.433 172.074585 1.054 173.082336 2.877 174.090439 0.843 215.129562 15.827 END IONS BEGIN IONS TITLE=CCMSLIB00010139035 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139035 SCANS=9311 98.096512 5.816 135.06691 0.357 152.107101 17.898001 173.516113 0.336 189.077057 0.536 215.129639 2.859 268.155945 0.639 286.091187 0.714 286.109436 0.498 286.166748 100.0 286.240479 0.584 286.667236 0.555 END IONS BEGIN IONS TITLE=CCMSLIB00010139036 PEPMASS=286.166 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=MCE-DRUG NAME=1792180-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1C[C@H](Nc2ncnc3c2cc[nH]3)CC[C@@H]1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 INCHIAUX=CBRJPFGIXUFMTM-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139036 SCANS=9312 44.049404 3.047 55.017696 6.123 55.054092 1.285 56.049343 4.414 68.049286 0.812 72.044159 2.23 81.069672 8.36 82.064842 0.714 84.044128 1.159 96.044144 1.999 96.080551 2.663 98.059837 3.702 98.096214 100.0 98.102951 1.472 98.111061 0.861 99.080208 0.604 110.059959 1.759 134.09613 0.691 135.066437 5.31 152.106918 30.792 152.117706 0.59 159.066513 14.943 160.074463 1.276 173.082657 1.039 173.523926 0.658 189.077225 0.755 215.129608 44.294998 232.156158 1.02 268.157074 0.567 286.167206 12.698 END IONS BEGIN IONS TITLE=CCMSLIB00010139037 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139037 SCANS=9313 44.049454 28.826 50.015102 1.582 51.004108 4.657 56.049381 1.706 57.013496 1.562 57.057182 4.928 61.007278 2.174 62.015099 15.046 63.022907 13.57 64.011887 7.863 64.018143 0.898 65.019714 1.17 68.005669 3.121 69.032127 2.319 70.021278 0.878 70.064941 4.023 72.080597 98.327003 72.084648 2.482 72.087502 2.232 73.008362 10.839 75.003998 2.656 75.010292 5.777 75.022858 1.917 76.018188 0.754 81.013481 2.263 83.029068 0.788 84.036934 1.357 88.011848 8.727 88.01812 42.820999 89.025932 3.234 90.99897 1.021 92.00563 1.166 92.025658 1.107 93.0009 1.303 93.013474 4.57 94.00869 1.275 94.021286 3.175 95.016563 1.206 95.035179 13.62 99.00412 0.766 99.010338 0.985 100.01812 23.355 101.019653 0.825 102.027473 5.198 106.008667 1.133 109.032173 2.242 110.01622 4.673 110.03997 4.213 111.004005 2.22 112.011848 21.715 112.031837 1.186 113.007133 1.672 113.019699 3.301 113.039658 0.756 113.045792 3.781 114.999069 0.772 118.00869 2.63 118.028679 2.213 119.016548 8.7 120.024376 6.568 122.003586 1.255 125.019676 1.57 128.030563 1.975 130.02243 9.984 132.02449 1.714 138.014938 4.144 138.034897 5.116 139.022766 67.700996 139.025986 0.92 140.030563 2.61 141.014664 20.507999 141.025848 1.54 143.03038 1.259 148.019211 3.59 148.030533 1.923 149.713486 2.807 149.71579 5.604 149.718811 2.298 149.721664 0.745 156.025543 8.246 157.03334 2.87 166.009964 20.941999 166.021179 15.259 167.017807 89.879997 168.025604 27.216 173.518066 2.171 173.523468 3.182 173.526184 2.69 180.025726 5.146 181.020981 3.382 183.036667 1.672 188.025726 0.992 193.02095 5.889 194.028595 0.905 195.049133 0.894 208.031494 0.872 208.044586 1.153 210.047562 0.788 214.052689 0.804 215.036697 0.937 235.042862 22.223 242.048065 1.764 261.045776 100.0 262.053589 9.905 264.044312 1.178 274.053894 1.089 288.069336 0.774 301.07785 2.496 338.066711 2.032 358.072266 49.826 394.049805 2.856 409.139526 1.76 429.146027 15.002 465.122589 41.562 END IONS BEGIN IONS TITLE=CCMSLIB00010139038 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139038 SCANS=9314 44.049335 28.214001 56.04921 1.697 57.057068 5.012 70.064804 4.092 72.08046 100.0 72.085106 2.524 72.087502 2.27 95.034935 4.102 141.014557 1.757 168.025467 11.285 173.518066 2.208 173.523376 3.236 173.527176 2.617 235.042938 21.114 242.049026 1.652 261.045959 48.324001 262.053772 8.474 301.07785 2.539 338.067444 2.067 358.072357 50.674 394.049805 2.905 409.139526 1.79 429.146057 15.257 465.122589 42.269001 END IONS BEGIN IONS TITLE=CCMSLIB00010139039 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139039 SCANS=9315 44.049339 28.214001 56.04921 1.697 57.057106 5.012 70.064804 2.618 72.080482 100.0 72.085167 2.138 72.087677 2.27 95.034935 4.102 141.014557 1.757 168.025467 11.285 173.527557 2.582 235.043045 21.114 242.049026 1.652 261.046021 48.324001 262.053802 8.474 301.078369 1.659 358.072754 11.632 END IONS BEGIN IONS TITLE=CCMSLIB00010139040 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139040 SCANS=9316 72.080399 15.739 173.517822 5.224 173.523376 7.655 429.145935 31.997 465.122589 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139041 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139041 SCANS=9317 44.04932 18.386999 57.056957 2.307 70.064812 4.948 72.080437 100.0 72.085052 3.052 72.087265 2.114 173.518341 2.517 173.52681 3.164 235.042389 4.746 261.045807 18.424 262.053772 4.984 301.077515 3.07 338.067444 2.499 358.072266 61.272999 394.049805 3.512 409.139526 2.165 429.146179 18.448999 END IONS BEGIN IONS TITLE=CCMSLIB00010139042 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139042 SCANS=9318 44.049328 28.214001 56.04921 1.697 57.057095 5.012 70.064804 2.618 72.08046 100.0 72.085167 2.138 72.087677 2.27 95.034889 4.102 141.014557 1.757 168.025421 11.285 173.527557 2.582 235.043015 21.114 242.049026 1.652 261.046021 48.324001 262.053833 8.474 301.078369 1.659 358.072968 11.632 END IONS BEGIN IONS TITLE=CCMSLIB00010139043 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139043 SCANS=9319 72.08033 15.739 173.517822 5.224 429.14566 31.997 465.122284 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139044 PEPMASS=465.122 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=MCE-DRUG NAME=Cevipabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 INCHIAUX=ZUZPCOQWSYNWLU-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139044 SCANS=9320 44.049297 18.386999 57.056957 2.307 70.064758 4.948 72.080391 100.0 72.085052 3.052 72.087265 2.114 173.518341 2.517 235.042389 4.746 261.045685 18.424 262.053772 4.984 301.077515 3.07 338.067444 2.499 358.072021 61.272999 394.049805 3.512 409.139526 2.165 429.145905 18.448999 END IONS BEGIN IONS TITLE=CCMSLIB00010139045 PEPMASS=226.093 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=MCE-DRUG NAME=Acyclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010139045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139045 SCANS=9321 40.018276 1.181 42.033855 0.055 43.017807 0.07 43.029175 9.695 44.013161 0.081 45.033443 7.571 45.035767 0.284 45.038158 0.069 46.02882 0.059 52.018211 0.02 53.013496 2.325 53.997513 0.098 55.029133 13.347 55.031162 0.067 56.013161 0.123 65.013466 2.676 65.997475 0.098 66.021286 0.029 67.029099 0.43 68.013115 0.961 68.024345 1.312 69.008354 0.117 70.040024 0.115 75.044029 0.385 79.021149 0.054 80.024353 7.76 80.026482 0.157 80.028984 0.036 81.008377 0.7 82.040016 4.764 82.042244 0.078 83.024025 0.445 92.024399 0.266 93.008415 2.628 93.011047 0.034 94.039955 0.211 95.024048 0.022 98.034966 0.106 107.035316 3.045 108.019333 0.06 109.05098 1.819 110.027962 0.028 110.030472 0.097 110.034973 19.978001 110.038689 0.257 110.041374 0.073 110.043175 0.02 110.045769 0.019 119.035294 0.02 122.034889 0.327 128.045578 3.027 128.047806 0.021 128.053711 0.047 134.04631 1.687 135.008911 0.018 135.020248 0.054 135.02417 0.217 135.030273 33.432999 135.03569 0.29 135.040344 0.054 135.044815 0.025 136.014328 1.011 138.012909 0.06 140.045563 0.6 149.713989 0.048 149.717026 0.062 151.049088 0.032 152.019348 0.116 152.027832 0.408 152.033798 0.348 152.038361 0.047 152.041306 0.041 152.043335 0.069 152.047348 0.239 152.050339 0.67 152.056824 100.0 152.064056 0.68 152.068268 0.131 152.070282 0.133 152.076706 0.03 152.07988 0.387 152.085678 0.398 152.08786 0.027 152.094254 0.156 152.102539 0.093 152.11908 0.023 153.034103 0.122 153.040894 18.886999 153.047531 0.143 153.050354 0.057 153.052414 0.024 153.063766 0.089 153.07019 0.102 154.024918 0.334 155.045364 0.049 164.056992 0.441 166.008423 0.09 171.051834 0.067 173.524475 0.042 226.094208 2.051 END IONS BEGIN IONS TITLE=CCMSLIB00010139046 PEPMASS=226.093 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=MCE-DRUG NAME=Acyclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010139046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139046 SCANS=9322 42.033756 0.097 43.017807 0.125 43.029007 1.05 45.033443 13.427 45.035767 0.504 45.038158 0.123 55.028965 1.054 67.028908 0.1 68.012901 0.095 75.044029 0.683 79.021149 0.096 80.024208 0.513 82.039803 0.824 83.023705 0.107 93.008316 0.159 94.039879 0.148 107.035149 0.828 109.050827 1.382 110.034851 9.023 110.042458 0.122 122.034843 0.311 128.045502 4.933 128.053711 0.083 134.046234 1.147 135.030243 8.078 136.01442 0.424 138.012909 0.106 140.045761 0.388 152.019394 0.205 152.027878 0.724 152.033859 0.617 152.0569 100.0 152.080017 0.687 152.085754 0.706 152.094254 0.276 152.102539 0.165 153.040939 31.969 153.063766 0.157 153.07019 0.181 154.024933 0.593 155.045425 0.087 164.057098 0.782 166.008423 0.16 171.051834 0.118 226.094208 3.637 END IONS BEGIN IONS TITLE=CCMSLIB00010139047 PEPMASS=226.093 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=MCE-DRUG NAME=Acyclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010139047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139047 SCANS=9323 42.033733 0.302 43.017807 0.391 43.029007 3.285 45.033413 42.0 45.03577 1.577 45.036846 1.211 45.038158 0.384 55.028965 3.298 67.028908 0.311 68.012901 0.297 79.021111 0.277 80.024208 1.604 82.039803 2.578 83.023705 0.336 93.008316 0.498 94.039879 0.463 107.035149 2.589 109.050827 4.322 110.034851 28.225 110.042458 0.383 122.034843 0.972 128.045502 15.432 128.053711 0.258 134.046234 3.588 135.030228 25.268999 136.01442 1.325 138.012909 0.33 140.045746 1.213 152.027969 0.352 152.056946 50.131001 152.085693 0.4 153.040939 100.0 153.063766 0.493 153.07019 0.567 154.024933 1.854 155.045425 0.271 171.051834 0.369 END IONS BEGIN IONS TITLE=CCMSLIB00010139048 PEPMASS=226.093 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=MCE-DRUG NAME=Acyclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010139048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139048 SCANS=9324 45.033657 2.132 75.044159 0.68 135.031281 0.123 152.019302 0.202 152.027954 0.755 152.03389 0.644 152.056931 100.0 152.080078 0.528 152.085876 0.723 152.094147 0.257 152.102722 0.153 153.041092 0.241 164.057068 0.765 166.008347 0.143 226.094131 3.792 END IONS BEGIN IONS TITLE=CCMSLIB00010139049 PEPMASS=226.093 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=MCE-DRUG NAME=Acyclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010139049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139049 SCANS=9325 42.033779 0.093 45.033432 3.801 45.035759 0.129 45.036858 0.099 75.043907 0.683 79.021179 0.096 110.034798 0.087 128.045639 0.109 135.030548 0.199 140.045776 0.315 152.019485 0.205 152.027771 0.675 152.033829 0.49 152.05687 100.0 152.079971 0.687 152.085663 0.706 152.09436 0.276 152.102371 0.165 153.040985 0.813 164.057129 0.782 166.008499 0.16 226.094559 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010139050 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=MCE-DRUG NAME=trioxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139050 SCANS=9326 43.017876 18.919001 46.995003 0.504 50.015179 0.315 51.022984 1.309 53.038635 0.278 57.272568 0.383 61.010548 4.762 62.018368 0.996 63.022942 5.658 65.038582 5.687 72.936974 1.936 74.015114 0.607 75.022949 0.765 76.030746 1.015 77.038589 2.01 78.046425 2.542 79.021156 0.689 79.054222 1.443 87.022919 0.731 87.906319 0.929 89.038567 7.716 90.947441 1.185 91.054207 4.065 95.049171 1.935 98.015114 0.484 99.023087 0.354 100.030922 0.231 102.046425 4.645 102.929955 0.32 103.054291 0.987 105.044815 0.411 105.069855 7.012 105.917023 0.714 113.038582 0.215 114.04641 0.336 115.049507 0.305 115.054237 51.419998 115.057716 0.579 116.062027 0.92 117.069862 3.611 119.049164 0.248 120.940422 2.005 122.015114 0.766 123.022865 0.28 125.038689 0.218 126.046463 1.752 127.054321 2.488 128.062103 29.455999 129.044891 0.291 129.065598 0.22 129.069916 31.412001 129.075592 0.279 130.077728 5.836 131.085541 3.347 135.927521 0.744 138.95105 1.067 139.054321 1.245 140.062515 0.232 141.063446 0.478 141.069946 68.796997 141.07634 0.537 142.077774 71.442001 142.084442 0.429 143.085617 0.864 145.064835 2.85 145.101212 3.854 149.038696 0.237 149.71431 0.571 149.716248 0.719 150.046494 2.997 150.951035 4.081 151.054321 1.035 152.062134 8.655 153.069931 1.666 154.077621 0.709 155.049164 1.337 155.060776 0.482 155.085541 3.517 157.064896 1.366 157.101151 2.714 158.072693 5.179 159.080399 1.005 161.038773 0.254 165.07016 0.517 167.085861 0.525 168.057144 0.215 168.9617 2.294 169.064941 5.158 170.072845 13.977 171.044266 0.868 173.059906 0.266 173.096313 39.811001 173.521423 0.323 173.525116 0.376 183.080673 0.913 185.059799 1.369 185.096436 0.992 186.067932 1.877 192.962143 0.423 201.091095 3.305 214.064026 0.532 229.086319 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139051 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=MCE-DRUG NAME=trioxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139051 SCANS=9327 43.017834 18.919001 46.995003 0.504 57.272568 0.383 61.010548 4.762 62.018368 0.996 72.936974 1.936 79.021156 0.689 87.906265 0.929 90.947441 1.185 91.054077 2.976 102.929955 0.32 103.054382 0.463 105.069786 7.012 105.917023 0.714 115.054192 4.15 116.061913 0.92 117.069817 3.611 120.940422 2.005 128.062027 3.87 129.069839 8.004 130.077682 5.836 131.08551 3.347 135.927521 0.744 138.95105 1.067 141.069931 9.573 142.077713 24.243999 143.085648 0.864 145.064819 2.85 145.101166 3.854 149.715958 0.677 150.951035 4.081 152.061966 0.715 153.069885 1.666 154.077606 0.709 155.049042 0.652 155.061188 0.482 155.085556 3.517 157.06485 1.047 157.101151 2.714 158.072678 5.179 159.080399 1.005 165.07016 0.517 167.085861 0.525 168.9617 2.294 169.064865 1.757 170.072952 5.223 173.096329 18.639 173.521423 0.323 183.080673 0.913 185.059799 1.369 185.096436 0.992 186.067932 1.877 192.962143 0.423 201.091095 3.305 214.064026 0.532 229.086319 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139052 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=MCE-DRUG NAME=trioxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139052 SCANS=9328 57.272568 0.383 61.010384 1.607 79.021049 0.467 129.069534 0.5 142.077652 1.186 149.715958 0.677 150.950912 4.081 157.101089 0.577 168.9617 2.294 173.096176 1.136 185.095871 0.665 192.962143 0.423 201.090942 1.08 229.086304 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139053 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=MCE-DRUG NAME=trioxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139053 SCANS=9329 43.017788 100.0 46.994919 2.663 61.010509 11.23 62.018307 5.205 72.936943 10.234 87.906265 4.91 90.947441 6.264 91.054054 15.73 103.054382 2.45 105.069771 37.063999 105.916786 3.775 115.054131 21.934 116.061974 4.863 117.069778 19.086 120.940353 10.598 128.061996 20.458 129.069778 35.959 130.077652 30.849001 131.085449 17.691 135.927444 3.638 138.951019 5.643 141.069901 50.599998 142.077682 88.072998 143.085602 4.568 145.064743 15.066 145.101089 16.783001 152.06221 3.274 153.069778 8.807 154.077606 3.745 155.04892 3.447 155.061188 2.547 155.085526 14.738 157.06485 5.533 157.101105 2.301 158.072647 27.375999 159.080078 2.944 169.064804 9.286 170.073013 8.506 173.096329 27.545 183.08075 2.355 185.059799 7.238 186.067749 9.924 201.090927 2.659 229.086777 3.966 END IONS BEGIN IONS TITLE=CCMSLIB00010139054 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=MCE-DRUG NAME=trioxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139054 SCANS=9330 43.017902 51.421001 46.995113 1.628 61.010616 19.642 62.018425 4.11 72.937073 2.649 79.021233 2.84 91.054153 3.302 102.929955 1.32 105.069855 7.363 105.917389 1.859 115.054352 6.387 116.061768 1.67 117.069885 7.25 120.940498 6.98 128.062088 6.661 129.069901 33.015999 130.077805 6.325 131.085602 10.907 135.927582 3.07 138.951096 3.365 141.069977 17.415001 142.077744 100.0 143.085709 2.613 145.064896 9.618 145.101242 15.898 150.951324 7.073 152.061768 2.949 153.070145 2.91 155.049225 1.818 155.085587 14.505 157.101166 11.193 158.072723 11.153 159.080566 4.145 165.07016 2.134 167.085861 2.165 168.961685 1.161 169.064972 3.557 170.072937 21.542999 173.096329 76.882004 173.521423 1.332 183.080643 3.767 185.059814 1.525 185.096802 4.09 186.068115 7.515 201.091171 13.633 214.064026 2.194 229.086411 71.591003 END IONS BEGIN IONS TITLE=CCMSLIB00010139055 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139055 SCANS=9331 41.026134 0.062 41.0387 0.085 42.033943 0.146 43.017899 0.119 46.518761 0.214 46.520611 0.172 50.015163 0.237 51.022999 2.23 52.018227 0.169 53.038643 1.498 54.033928 1.87 56.049553 0.382 63.023029 0.071 64.018227 1.275 66.033859 0.395 66.04641 0.065 67.029144 0.082 67.041672 0.41 67.054329 0.329 69.044792 0.533 75.022957 0.217 76.018188 0.32 76.030762 0.179 76.78933 0.127 77.026016 0.061 77.038605 0.967 78.033859 1.393 79.021324 0.152 79.041672 0.437 79.054314 1.938 79.059639 0.112 80.049561 1.361 81.044762 0.243 81.069977 3.476 82.028748 0.598 84.044411 0.06 88.01825 0.07 89.038658 0.066 90.033905 0.107 91.029152 0.596 91.041725 0.133 92.036957 0.317 93.044807 6.383 93.047348 0.064 94.039963 0.176 94.065254 0.477 95.049171 1.425 95.085648 0.71 96.044426 1.02 102.033852 0.145 103.029152 0.058 103.041679 0.889 103.054375 0.136 104.037018 0.094 104.049522 6.572 105.040649 0.065 105.044769 20.024 105.048256 0.242 105.050171 0.095 105.070015 0.724 106.03997 0.075 114.033859 0.392 116.049606 0.079 117.044777 0.236 118.04007 10.975 118.044861 0.087 118.052643 0.808 119.048004 0.07 120.044472 0.23 121.039673 0.098 122.06012 0.06 122.096603 2.434 128.062256 0.073 129.04483 1.396 130.040085 0.369 130.052628 1.166 131.04805 0.062 131.060471 10.343 131.063049 0.141 132.055725 5.824 135.055573 0.187 136.05072 0.607 141.04483 0.182 142.040146 0.196 142.05278 0.309 142.077698 0.246 143.048065 0.099 144.055771 0.595 149.071335 0.131 149.703949 0.088 149.706924 0.062 149.712006 0.111 149.714905 0.208 149.717148 0.191 149.719666 0.134 149.72731 0.087 150.066345 1.348 156.05574 0.468 157.063629 7.669 158.05896 0.13 158.071442 6.126 159.035995 0.111 159.055573 0.485 159.059052 0.088 159.066681 20.027 159.074341 0.125 160.050735 0.088 169.051208 0.068 171.066696 0.839 173.082596 0.081 173.096756 0.139 173.523712 0.166 173.52951 0.121 185.069824 0.234 186.026779 0.25 186.038666 0.706 186.046814 0.675 186.059357 0.121 186.062408 0.058 186.065002 0.256 186.067719 0.658 186.069901 0.443 186.077713 100.0 186.087387 0.615 186.090347 0.204 186.093063 0.161 186.108093 0.365 186.117325 0.658 198.077789 4.083 198.083374 0.06 199.08551 0.134 229.086624 1.394 238.109818 0.182 266.140411 0.287 307.084198 0.502 307.100555 0.369 307.167297 61.209999 307.233459 0.292 307.250305 0.406 307.274109 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010139056 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139056 SCANS=9332 43.017899 0.119 46.518005 0.214 46.520611 0.172 53.038765 0.145 54.033943 1.87 56.049557 0.142 67.041664 0.12 67.054337 0.329 69.044846 0.471 76.78933 0.127 79.021324 0.152 79.054321 1.938 79.059639 0.112 80.049583 1.361 81.069977 3.476 93.044861 3.47 94.039856 0.153 94.065269 0.477 95.049088 0.246 95.085648 0.71 103.054375 0.136 104.049576 1.101 105.044891 1.526 105.07003 0.724 118.040237 1.412 118.052704 0.596 122.096642 2.434 129.044922 1.396 131.060547 8.004 132.055847 3.171 135.055817 0.164 136.050766 0.532 142.052917 0.194 142.077698 0.246 144.056198 0.151 149.071548 0.128 150.066498 1.286 157.06369 6.472 158.071533 6.126 159.035995 0.111 159.066803 18.68 171.06662 0.166 173.096756 0.139 173.522903 0.136 173.52951 0.121 185.069733 0.234 186.026779 0.25 186.038666 0.706 186.046814 0.675 186.077789 100.0 186.108093 0.365 186.117325 0.658 198.077866 4.083 199.08551 0.134 229.086624 1.394 238.109818 0.182 266.140411 0.287 307.084198 0.502 307.100555 0.369 307.167297 61.209999 307.233459 0.292 307.250305 0.406 307.274109 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010139057 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139057 SCANS=9333 43.017899 0.154 46.517982 0.21 46.5205 0.168 53.038765 0.188 54.033932 2.425 56.049557 0.184 67.041664 0.156 67.054337 0.426 69.044846 0.612 79.021202 0.197 79.054321 2.514 79.059639 0.145 80.049545 1.766 81.069962 4.509 93.044838 4.501 94.039856 0.199 94.065216 0.619 95.049088 0.319 95.085632 0.922 103.054375 0.176 104.049576 1.428 105.044891 1.98 105.070038 0.939 118.040176 1.832 118.052704 0.773 122.096664 0.922 129.044922 1.81 131.060532 10.383 132.055847 4.114 135.055817 0.212 136.050766 0.691 142.052917 0.252 142.078033 0.319 144.056198 0.195 149.071548 0.166 150.066483 1.668 157.06369 8.397 158.071518 7.947 159.035995 0.144 159.066772 24.233 171.06662 0.216 173.097076 0.181 173.52951 0.157 185.069672 0.304 186.038483 0.643 186.077744 100.0 186.10791 0.411 186.117294 0.713 198.077835 5.297 199.085846 0.165 229.086929 0.315 238.109818 0.236 307.167114 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010139058 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139058 SCANS=9334 76.78933 0.207 79.021317 0.218 122.096428 0.335 159.067062 0.215 186.077896 9.102 229.086609 2.277 307.084198 0.82 307.100555 0.603 307.167267 100.0 307.233459 0.477 307.250305 0.664 307.274109 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010139059 PEPMASS=307.167 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=MCE-DRUG NAME=Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 INCHIAUX=HFNKQEVNSGCOJV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139059 SCANS=9335 46.518024 0.214 46.520695 0.172 54.033958 1.38 79.021461 0.132 79.054314 0.996 80.049622 1.173 81.07 2.505 93.04493 0.944 94.065331 0.474 95.08567 0.543 105.07003 0.67 118.040894 0.124 122.096657 2.434 129.044876 0.173 131.060608 1.397 132.055832 0.38 142.077103 0.134 150.066589 0.134 157.063721 0.992 158.071579 1.813 159.066849 8.378 173.096405 0.123 173.522903 0.136 185.06987 0.12 186.026779 0.25 186.038803 0.706 186.046814 0.675 186.07782 100.0 186.108261 0.365 186.117355 0.658 198.077911 2.753 199.08519 0.134 229.086548 0.857 266.140411 0.287 307.16745 9.473 END IONS BEGIN IONS TITLE=CCMSLIB00010139060 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139060 SCANS=9336 41.026119 0.179 41.038677 5.807 42.033901 14.13 43.05431 0.14 44.049496 5.323 51.022991 0.103 53.013496 0.107 53.038612 1.187 54.033878 0.098 55.04171 0.125 55.05423 24.895 55.057026 0.374 56.049458 0.837 57.05735 0.45 58.064991 0.398 62.018326 0.183 65.038605 0.096 67.041672 0.102 67.054184 0.413 68.049469 2.275 69.069839 2.778 70.065025 23.311001 70.068558 0.309 70.071869 0.397 71.072769 0.389 77.038597 0.103 79.054161 0.524 80.049469 2.261 81.057297 2.618 82.065102 1.254 83.072922 1.447 86.034531 0.162 94.065117 0.796 95.049103 0.135 96.080719 14.26 97.088501 0.266 98.092651 0.482 98.096359 100.0 98.099396 1.013 98.102928 0.761 98.107674 1.187 98.111 0.683 98.115379 0.305 101.949829 0.215 115.054222 0.331 117.057274 0.175 117.069862 0.073 125.046158 0.152 128.062057 0.309 129.069855 0.184 130.065186 0.703 132.08075 1.723 134.096405 1.442 139.05426 0.266 140.049454 0.149 141.069885 0.307 142.065308 0.102 142.077774 0.098 143.072937 0.24 144.080826 1.189 145.06485 0.111 145.088562 0.27 149.704849 0.107 149.713791 0.169 149.71611 0.337 149.718384 0.243 149.721802 0.175 149.72789 0.095 152.062088 0.231 153.070007 0.153 154.06517 0.751 154.077744 0.078 155.073029 0.241 155.085495 0.071 156.080887 1.135 157.088867 0.079 158.096558 0.27 163.054352 0.265 164.062195 0.196 165.070038 0.43 166.065292 0.322 167.07312 0.73 167.085312 0.083 168.080963 0.892 169.088745 1.366 170.09671 0.37 173.51976 0.204 173.521729 0.082 173.524292 0.218 173.527786 0.2 173.530609 0.183 178.065155 0.089 178.07785 0.084 179.073212 0.112 179.963593 0.148 180.080948 1.11 181.088943 0.56 182.096603 0.553 183.104401 0.225 184.112244 4.191 185.120453 0.181 190.065369 0.188 191.073166 0.488 192.080994 0.406 193.088806 0.434 194.096588 1.595 195.104385 1.507 196.112137 0.181 197.066895 0.266 197.120132 0.204 197.974197 0.291 198.127914 0.349 208.112427 0.225 209.120209 0.127 210.127945 10.859 214.147156 0.411 227.085434 1.2 239.154175 0.209 241.170242 6.928 242.178253 0.139 305.132324 0.346 336.0802 0.156 336.174255 25.466 END IONS BEGIN IONS TITLE=CCMSLIB00010139061 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139061 SCANS=9337 42.033791 3.518 44.049419 7.506 53.038502 0.418 55.054119 19.698999 55.057175 0.528 56.04937 1.054 58.064991 0.561 62.018326 0.259 67.054024 0.386 68.049294 0.359 69.069695 1.9 70.064926 32.868999 70.069351 0.436 70.071869 0.56 71.072769 0.548 79.054039 0.275 82.064964 0.662 83.072823 1.274 86.034531 0.229 94.065125 0.354 96.080582 8.508 97.088409 0.375 98.096199 100.0 98.103104 1.073 98.107674 1.674 98.111 0.963 98.115379 0.43 101.949829 0.303 125.046158 0.214 130.065231 0.991 132.080734 2.429 134.096405 2.033 143.072632 0.226 144.080841 1.677 145.088547 0.381 149.718384 0.342 156.081009 0.942 158.096558 0.381 168.08136 0.321 170.096802 0.522 173.519501 0.287 173.523788 0.308 173.527786 0.282 173.530609 0.258 179.963593 0.209 181.089661 0.23 182.096558 0.78 183.104141 0.206 184.112228 1.829 185.12059 0.255 195.104416 0.407 196.112198 0.255 197.066895 0.375 197.120316 0.208 197.974197 0.411 198.127899 0.492 210.128159 4.317 214.147156 0.58 227.085434 1.692 239.154114 0.295 241.170471 3.234 305.132324 0.488 336.0802 0.22 336.174255 35.909 END IONS BEGIN IONS TITLE=CCMSLIB00010139062 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139062 SCANS=9338 42.033794 6.389 44.049442 13.631 53.038502 0.76 55.054131 35.773998 55.057175 0.959 56.049393 1.914 58.064995 1.019 62.018326 0.47 67.054024 0.701 68.049294 0.652 69.069717 3.451 70.064957 59.693001 70.069267 0.792 70.071922 1.017 71.072815 0.995 79.054039 0.5 82.064964 1.203 83.072815 2.313 86.034531 0.416 94.065125 0.643 96.080635 15.451 97.088448 0.681 98.096298 100.0 98.102852 1.219 98.107887 1.101 98.111168 0.808 101.949829 0.55 125.046158 0.389 130.065231 1.8 132.08075 4.411 134.096451 3.693 143.072632 0.411 144.080917 3.046 145.088654 0.453 156.081009 1.711 158.096909 0.691 168.08136 0.583 170.096695 0.947 173.527786 0.512 181.089661 0.418 182.096619 1.417 183.104141 0.373 184.112366 2.088 185.12059 0.462 195.104416 0.739 196.112198 0.464 197.120316 0.378 198.127945 0.742 210.128357 4.664 214.147156 1.053 227.085709 0.925 241.170837 2.892 END IONS BEGIN IONS TITLE=CCMSLIB00010139063 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139063 SCANS=9339 70.06485 1.309 96.080574 0.587 98.096024 36.359001 98.103294 0.802 98.106735 0.594 149.718384 0.953 173.519501 0.799 173.523788 0.857 179.963593 0.582 197.066879 0.608 197.974319 1.144 241.169907 1.948 336.0802 0.612 336.174225 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139064 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139064 SCANS=9340 42.033787 1.591 44.049389 4.714 55.054092 6.556 56.049332 0.643 58.064987 0.325 69.069656 1.127 70.064888 22.379999 70.069443 0.387 70.071808 0.482 71.072723 0.524 83.072838 0.521 96.080528 7.417 97.088364 0.324 98.096169 100.0 98.103203 1.073 98.107719 1.674 98.110924 0.963 98.115379 0.43 132.080704 0.965 134.096344 1.245 144.080719 1.086 145.088486 0.381 158.096054 0.265 170.097076 0.211 173.530609 0.258 182.096436 0.343 184.112152 1.829 197.066895 0.375 197.973999 0.228 198.127853 0.492 210.128052 4.317 227.085342 1.692 239.154114 0.295 241.170425 3.234 305.132324 0.488 336.174744 3.377 END IONS BEGIN IONS TITLE=CCMSLIB00010139065 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139065 SCANS=9341 42.033794 6.389 44.049442 13.631 53.038502 0.76 55.054131 35.773998 55.057175 0.959 55.058853 0.629 56.049393 1.914 58.064995 1.019 62.018326 0.47 67.054024 0.701 68.049294 0.652 69.069717 3.451 70.064957 59.693001 70.069267 0.792 70.071922 1.017 71.072815 0.995 79.054039 0.5 82.064964 1.203 83.072815 2.313 86.034531 0.416 94.065125 0.643 96.080643 15.451 97.088448 0.681 98.096298 100.0 98.102852 1.219 98.107887 1.101 98.111168 0.808 101.949829 0.55 125.046158 0.389 130.065231 1.8 132.08075 4.411 134.096451 3.693 143.072632 0.411 144.080917 3.046 145.088654 0.453 156.081009 1.711 158.096909 0.691 168.08136 0.583 170.096695 0.947 173.527786 0.512 181.089661 0.418 182.096619 1.417 183.104141 0.373 184.112366 2.088 185.12059 0.462 195.104416 0.739 196.112198 0.464 197.120316 0.378 198.127945 0.742 210.128357 4.664 214.147156 1.053 227.085709 0.925 241.170837 2.892 END IONS BEGIN IONS TITLE=CCMSLIB00010139066 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139066 SCANS=9342 70.06485 1.309 96.080574 0.587 98.096016 36.359001 98.103294 0.802 98.106735 0.594 173.519501 0.799 179.963593 0.582 197.066879 0.608 197.974319 1.144 241.169907 1.948 336.0802 0.612 336.174194 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139067 PEPMASS=336.174 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=MCE-DRUG NAME=naratriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139067 SCANS=9343 42.033787 1.591 44.049389 4.714 55.054089 6.556 56.049332 0.643 58.064987 0.325 69.069656 1.127 70.064888 22.379999 70.069443 0.387 70.071808 0.482 71.072723 0.524 83.072838 0.521 96.080521 7.417 97.088364 0.324 98.096169 100.0 98.103203 1.073 98.107719 1.674 98.110924 0.963 98.115379 0.43 132.080704 0.965 134.096344 1.245 144.080719 1.086 145.088486 0.381 158.096054 0.265 170.097076 0.211 182.096436 0.343 184.112152 1.829 197.066895 0.375 197.973999 0.228 198.127853 0.492 210.128052 4.317 227.085342 1.692 239.154114 0.295 241.170425 3.234 305.132324 0.488 336.174744 3.377 END IONS BEGIN IONS TITLE=CCMSLIB00010139068 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139068 SCANS=9344 44.049561 6.051 50.015163 0.633 51.022987 1.504 53.038631 0.547 55.054283 1.213 56.049553 1.867 58.065136 0.936 63.022945 4.633 65.038597 3.829 67.041672 0.506 67.05423 2.984 68.049591 0.966 69.069931 0.792 70.065147 5.885 74.015083 1.296 75.022911 1.074 76.030746 0.933 77.038589 2.657 78.046448 0.892 79.054184 1.25 80.049469 0.626 81.069885 0.88 82.065163 2.541 83.04911 3.022 84.08094 0.919 86.015076 0.879 87.022942 1.958 89.038574 7.097 90.046425 2.545 91.05426 12.509 93.069908 2.0 94.065155 1.352 95.049156 6.178 95.073006 1.191 95.085564 2.649 96.080795 9.26 98.015121 1.794 98.096382 1.18 99.022911 0.792 100.03067 0.414 102.046425 1.795 103.054253 2.09 104.049545 0.473 105.044701 1.174 105.069839 1.707 106.065132 0.433 107.08551 1.617 108.044418 0.407 108.080788 0.959 109.064789 1.01 109.101151 0.522 110.015129 0.502 110.060196 0.353 110.096474 4.332 111.022942 1.114 111.104324 2.393 112.112 1.13 113.038643 0.597 115.051903 0.369 115.054253 28.202 116.049515 0.945 116.062103 1.924 117.057343 9.237 117.069916 13.351 118.065216 0.468 119.049286 0.442 119.999474 0.484 121.007256 0.726 121.065071 0.953 122.015121 3.259 122.060234 1.208 122.096252 0.991 123.022934 1.53 123.067886 1.498 123.080505 1.858 124.030815 0.467 124.075813 0.705 124.112129 4.281 125.038681 0.675 126.046448 2.145 127.054276 1.418 128.0495 1.934 128.062103 0.64 129.0448 0.418 129.057327 0.521 129.069855 0.514 130.065231 1.745 132.080795 1.015 134.096512 3.541 135.080521 1.245 137.038727 0.729 139.054337 2.575 140.04953 1.445 142.065216 1.94 143.073013 14.142 144.074203 0.505 144.080841 91.616997 144.083817 0.614 144.087524 0.644 145.064896 4.235 146.060059 0.819 149.038727 0.898 149.70256 0.678 149.707535 0.668 149.71048 0.722 149.713394 1.609 149.716293 2.634 149.719711 0.873 149.724533 0.628 149.728683 0.495 149.731781 0.507 150.046494 8.113 151.054291 1.445 152.04953 0.685 152.062119 7.167 152.10704 19.945 153.114838 1.188 154.065155 0.872 156.08078 1.579 158.096634 1.766 161.03862 1.521 162.046478 0.608 162.091537 2.252 163.054443 0.633 165.070068 1.317 167.073135 0.622 168.080811 1.107 169.064789 0.59 169.085938 0.543 170.060272 1.318 170.096725 1.495 173.521255 1.144 173.524063 1.174 173.526962 1.114 173.529526 0.806 176.062195 0.893 177.057449 0.525 177.069992 0.812 178.065399 0.821 178.077927 1.47 179.073273 0.384 179.085815 1.554 180.081116 1.478 181.088806 2.0 182.096741 1.741 187.054489 1.34 188.062073 0.787 189.057434 0.62 189.070084 6.416 190.065292 4.558 190.077957 0.484 191.073105 4.306 191.085632 0.657 192.080948 2.38 192.093521 1.633 193.088821 1.177 193.101501 0.851 194.096664 1.603 194.117889 3.56 200.062531 0.388 201.057465 0.463 202.065308 0.993 202.077911 0.808 202.086685 0.48 203.073181 2.099 204.081039 11.035 205.088821 6.402 206.096695 6.879 207.10434 2.155 207.117188 1.496 208.112396 4.061 209.12027 2.012 210.128616 1.123 211.099197 0.468 212.049759 0.705 212.128448 32.122002 212.143753 0.662 213.057693 1.124 213.070007 0.536 214.06543 5.139 215.073242 5.124 215.085876 0.799 216.068634 0.857 216.0811 16.379 217.076447 1.136 217.088974 21.337 218.084244 2.269 218.096802 16.393999 219.068344 0.425 219.092163 1.124 219.104645 9.64 220.075958 0.377 220.112411 8.759 221.120255 2.392 222.09166 0.961 222.128113 4.191 224.143753 1.858 230.096634 0.434 232.112656 1.145 233.083694 0.538 233.120361 0.406 234.128067 15.788 235.13559 1.695 236.107681 0.378 236.143448 2.659 237.13916 1.378 238.086884 0.868 239.094238 2.232 246.127838 1.206 248.107452 0.387 248.142578 2.104 249.078705 1.348 249.145111 0.983 249.149139 1.164 250.086609 3.718 250.159454 2.659 251.09436 1.744 252.102356 1.728 252.138657 0.483 253.109634 1.519 253.170029 0.939 262.122925 1.19 263.094452 0.872 264.102203 32.543999 265.110138 9.745 266.118134 4.037 267.125793 4.689 268.133759 7.522 275.094635 0.369 277.170532 2.195 278.118134 3.348 278.180023 0.924 279.112457 0.417 279.125854 9.079 280.133667 64.331001 282.149872 0.939 290.118073 0.652 292.133759 2.584 293.137299 1.117 293.141388 1.327 294.149597 24.92 295.181213 4.906 306.151062 0.971 307.145142 1.64 308.163116 13.612 309.159454 0.974 310.180328 0.807 320.16571 1.052 337.191345 31.410999 355.20163 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139069 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139069 SCANS=9345 44.049561 6.051 55.054268 0.855 56.049557 1.867 58.065136 0.936 67.054245 1.469 68.049667 0.939 70.065147 5.885 79.054123 1.25 83.049103 3.022 84.08094 0.919 91.054367 1.877 93.069908 2.0 95.085564 2.649 98.096382 1.18 105.069839 1.707 107.085472 1.617 108.08078 0.959 110.096489 4.332 111.104454 0.966 112.112 1.13 117.069939 2.388 121.065071 0.953 122.060539 0.87 122.096252 0.991 123.080513 1.858 124.11216 4.281 130.065231 1.745 132.080795 1.015 134.096558 3.541 135.080521 1.245 143.072906 1.195 144.080887 42.146999 152.107056 12.784 156.08078 1.579 158.096634 1.766 162.091537 2.252 168.080811 1.107 170.060272 1.318 170.096695 1.495 173.52037 1.144 173.527344 1.114 173.529526 0.806 180.081161 1.478 181.088806 2.0 182.096741 1.741 194.096603 1.603 194.11792 3.56 204.081299 1.217 205.088684 2.469 206.096832 3.301 207.103394 1.041 208.112381 4.061 209.12027 2.012 210.128616 1.123 212.128403 13.977 218.096649 1.321 219.104645 3.735 220.112488 4.733 221.120331 2.09 222.128128 4.191 224.143753 1.858 232.112915 1.145 234.128113 6.426 235.135223 1.695 236.143448 2.659 238.08696 0.868 239.094238 2.232 246.127838 1.206 248.142578 2.104 249.145111 0.983 249.149139 1.164 250.159454 2.659 251.094238 1.023 252.102417 1.728 253.109634 1.519 253.170029 0.939 264.101868 3.578 265.110474 6.661 266.118134 4.037 267.125793 4.689 268.133759 7.522 277.170532 2.195 278.118347 2.45 278.180023 0.924 279.125793 6.042 280.13382 23.799 282.149872 0.939 292.133728 2.584 293.137299 1.117 293.141388 1.327 294.149689 24.92 295.181366 4.906 306.151062 0.971 307.145142 1.64 308.163086 13.612 309.159454 0.974 310.180328 0.807 320.16571 1.052 337.191498 31.410999 355.20163 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139070 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139070 SCANS=9346 44.049561 14.356 55.054268 2.029 56.049557 4.429 58.065136 2.22 67.054245 3.486 68.049667 2.228 70.065163 13.963 79.054123 2.967 83.049133 7.171 84.08094 2.181 91.054367 4.452 93.069908 4.744 95.085564 6.286 98.096382 2.801 105.069839 4.05 107.085472 3.837 108.08078 2.275 110.096519 10.277 111.104454 2.293 112.112076 2.155 117.069939 5.667 121.065071 2.261 122.060539 2.064 122.096252 2.35 123.080513 4.409 124.11219 10.156 130.06517 4.141 132.080795 2.409 134.096558 8.401 135.080521 2.953 143.072906 2.836 144.080902 100.0 152.107071 30.333 156.080765 3.746 158.096725 3.932 162.091522 5.343 168.080811 2.626 170.060272 3.126 170.096695 3.546 173.52037 2.714 173.529526 1.911 180.081161 3.506 181.088806 4.745 182.096741 4.13 194.096603 3.804 194.118073 3.789 204.081299 2.887 205.088684 5.859 206.096832 7.833 207.103394 2.47 208.112442 9.635 209.120224 4.773 210.128616 2.665 212.128296 8.9 218.096649 3.134 219.104645 8.862 220.112488 11.229 221.120346 4.96 222.128021 9.945 224.143692 4.409 232.112915 2.717 234.128128 15.248 235.135223 4.021 236.143234 3.784 238.08696 2.059 239.094299 5.295 248.142044 4.991 249.145111 2.332 250.15947 3.333 251.094238 2.428 252.102417 4.101 253.109634 3.604 264.101868 8.489 265.110443 15.804 266.118073 9.578 267.125793 11.126 268.133606 10.785 277.170654 2.705 278.118347 5.812 279.125854 14.335 280.133728 45.723999 292.133545 6.131 293.137299 2.651 294.149597 32.897999 295.181061 3.496 307.144958 3.891 308.162323 9.294 337.191467 3.829 END IONS BEGIN IONS TITLE=CCMSLIB00010139071 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139071 SCANS=9347 173.527344 1.114 308.162811 1.536 337.191376 31.410999 355.20163 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139072 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139072 SCANS=9348 44.049561 10.129 56.049557 3.998 70.065125 12.729 83.048996 3.06 110.09642 6.654 112.111938 3.532 124.112099 7.047 130.065353 3.123 134.096542 4.642 144.080856 100.0 152.107025 30.485001 156.080795 3.678 158.096558 5.52 162.091553 5.389 194.117859 11.125 208.112167 3.608 209.120361 3.205 212.128433 43.681999 221.1203 3.057 222.128326 7.135 224.14386 3.848 234.128082 7.979 236.14357 8.31 239.094147 3.974 246.127838 3.769 248.143219 5.354 249.149139 3.637 250.159454 8.308 253.170029 2.935 265.110596 8.483 266.118286 6.343 267.125793 10.826 268.13385 23.507 277.170471 6.86 278.180023 2.886 279.12558 7.009 280.133881 74.377998 282.149872 2.935 292.134155 3.807 293.141388 4.148 294.14975 77.880997 295.181427 15.331 306.151062 3.033 307.145325 4.875 308.16333 42.539001 309.159454 3.043 310.180328 2.521 320.16571 3.289 337.19165 83.244003 355.201965 9.798 END IONS BEGIN IONS TITLE=CCMSLIB00010139073 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139073 SCANS=9349 44.049583 14.356 55.054268 2.029 56.049557 4.429 58.065136 2.22 67.054245 3.486 68.049667 2.228 70.065163 13.963 79.054123 2.967 83.049133 7.171 84.08094 2.181 91.054367 4.452 93.069908 4.744 95.085564 6.286 98.096382 2.801 105.069839 4.05 107.085472 3.837 108.08078 2.275 110.096519 10.277 111.104454 2.293 112.112076 2.155 117.069939 5.667 121.065071 2.261 122.060539 2.064 122.096252 2.35 123.080513 4.409 124.11219 10.156 130.06517 4.141 132.080795 2.409 134.096558 8.401 135.080521 2.953 143.072906 2.836 144.080917 100.0 152.107086 30.333 156.080765 3.746 158.096725 3.932 162.091522 5.343 168.080811 2.626 170.060272 3.126 170.096695 3.546 173.52037 2.714 180.081161 3.506 181.088806 4.745 182.096741 4.13 194.096603 3.804 194.118073 3.789 204.081299 2.887 205.088684 5.859 206.096832 7.833 207.103394 2.47 208.112442 9.635 209.120224 4.773 210.128616 2.665 212.128296 8.9 218.096649 3.134 219.104645 8.862 220.112488 11.229 221.120346 4.96 222.128021 9.945 224.143692 4.409 232.112915 2.717 234.128174 15.248 235.135223 4.021 236.143234 3.784 238.08696 2.059 239.094299 5.295 248.142044 4.991 249.145111 2.332 250.15947 3.333 251.094238 2.428 252.102417 4.101 253.109634 3.604 264.101868 8.489 265.110382 15.804 266.118073 9.578 267.125793 11.126 268.133606 10.785 277.170654 2.705 278.118347 5.812 279.125671 14.335 280.133667 45.723999 292.133545 6.131 293.137299 2.651 294.149506 32.897999 295.181061 3.496 307.144958 3.891 308.162323 9.294 337.191467 3.829 END IONS BEGIN IONS TITLE=CCMSLIB00010139074 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139074 SCANS=9350 308.162811 1.536 337.191406 31.410999 355.20166 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139075 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=MCE-DRUG NAME=vincamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2 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=3 SPECTRUMID=CCMSLIB00010139075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139075 SCANS=9351 44.049561 10.129 56.049557 3.998 70.065125 12.729 83.048996 3.06 110.09642 6.654 112.111938 3.532 124.112099 7.047 130.065353 3.123 134.096542 4.642 144.080872 100.0 152.107086 30.485001 156.080795 3.678 158.096558 5.52 162.091553 5.389 194.117859 11.125 208.112167 3.608 209.120361 3.205 212.128433 43.681999 221.1203 3.057 222.128326 7.135 224.14386 3.848 234.128082 7.979 236.14357 8.31 239.094147 3.974 246.127838 3.769 248.143219 5.354 249.149139 3.637 250.159454 8.308 253.170029 2.935 265.110596 8.483 266.118286 6.343 267.125793 10.826 268.133667 23.507 277.170471 6.86 278.180023 2.886 279.12558 7.009 280.13385 74.377998 282.149872 2.935 292.134155 3.807 293.141388 4.148 294.149719 77.880997 295.181305 15.331 306.151062 3.033 307.145325 4.875 308.163361 42.539001 309.159454 3.043 310.180328 2.521 320.16571 3.289 337.19162 83.244003 355.201965 9.798 END IONS BEGIN IONS TITLE=CCMSLIB00010139076 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139076 SCANS=9352 42.033913 1.243 43.017925 0.499 43.7635 0.18 50.015137 0.335 51.02298 0.862 54.033886 0.265 55.017895 0.374 56.0495 18.059999 69.013519 0.183 71.773994 0.168 74.015083 0.418 75.0103 0.456 75.022926 0.735 76.01815 4.267 76.030746 0.305 77.038574 1.686 83.029213 0.242 84.044334 1.827 85.032295 0.226 86.040077 0.763 91.054207 0.533 93.04483 0.323 95.049164 1.643 96.024414 3.304 96.036957 1.041 97.032288 2.402 97.076057 0.808 98.014969 0.26 98.04007 0.505 99.022919 0.767 101.038666 0.23 103.054321 1.41 105.0448 0.247 108.044373 0.346 109.044861 9.134 112.043282 0.695 113.050972 54.630001 113.055595 0.305 113.060555 0.404 114.030373 0.261 114.032722 0.168 114.035004 39.990002 114.039719 0.346 115.054268 1.525 117.069931 1.667 119.049072 0.305 120.03698 2.755 121.044846 0.654 122.015106 0.187 123.024132 0.234 123.035385 1.17 123.048027 0.241 123.060539 0.177 125.038589 1.713 125.05085 3.307 125.060791 0.357 125.0709 52.261002 125.075165 0.413 125.07959 0.693 126.046432 2.179 127.05426 4.843 128.06218 0.319 129.0448 0.387 129.069839 0.584 130.029984 0.227 133.044876 5.124 134.05275 0.695 135.060516 1.178 137.051086 0.185 139.027954 0.508 139.030304 36.398998 139.036606 0.204 141.046082 0.707 143.04921 0.315 145.044922 1.083 145.058136 0.293 145.064896 43.519001 145.071579 0.25 146.015289 0.234 146.045883 0.359 146.049149 0.173 146.052704 50.478001 146.059448 0.258 147.053741 0.437 147.060516 65.786003 147.064026 0.176 147.06749 0.453 148.055832 0.182 149.038757 0.216 149.051086 2.453 149.076218 6.117 149.707977 0.223 149.712997 0.545 149.716309 1.004 149.720139 0.223 149.725769 0.2 150.058838 0.836 151.06691 0.192 152.038162 4.858 153.045837 1.858 155.060455 20.975 160.032059 0.324 163.055542 2.453 165.046234 0.27 165.071259 0.431 172.05603 0.315 173.05127 2.433 173.063751 0.18 173.51767 0.366 173.521072 0.49 173.524551 0.655 173.527481 0.476 174.046646 0.67 174.071732 0.172 175.046692 0.427 175.048706 0.621 175.052139 1.17 175.055618 74.351997 175.064682 0.506 177.046066 0.187 178.054031 2.024 179.029236 0.294 181.045105 0.263 219.07338 0.408 222.071671 0.29 233.089172 0.193 239.098587 0.203 242.077744 0.16 243.073212 0.302 244.081406 0.227 245.088699 1.321 249.082672 1.836 254.065781 1.443 259.104248 1.955 267.073425 0.518 268.081268 0.362 269.088989 10.425 287.026215 0.387 287.080475 0.474 287.099426 100.0 287.11441 0.392 287.118195 0.54 287.175415 0.543 411.163269 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010139077 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139077 SCANS=9353 56.04937 3.39 84.044258 1.58 96.024445 0.587 109.044754 3.657 112.043343 0.387 113.050858 34.919998 113.060555 0.404 114.034889 9.988 123.035355 0.45 125.05056 2.35 125.060791 0.357 125.070862 52.261002 125.07959 0.693 127.054146 1.384 129.069687 0.584 133.044785 3.335 135.060364 0.62 139.030273 25.166 141.046082 0.707 145.064835 9.849 146.052719 7.446 147.060455 43.952999 149.050995 1.032 149.076187 3.81 150.05864 0.608 152.038147 2.995 153.045853 1.357 155.060455 5.222 173.51767 0.366 173.520569 0.49 173.524979 0.655 173.527481 0.476 175.055634 35.115002 178.054108 0.987 245.088318 0.6 249.082672 1.441 254.066116 1.443 259.103943 0.488 269.089264 2.746 287.026215 0.387 287.099457 100.0 287.175415 0.543 411.163269 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010139078 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139078 SCANS=9354 56.04937 6.486 84.044258 3.023 96.024445 1.123 109.044754 6.998 112.043343 0.741 113.05085 66.819 113.060555 0.774 114.034889 19.112 123.035355 0.861 125.05056 4.496 125.060791 0.684 125.070854 100.0 125.07959 1.326 127.054146 2.648 129.069687 1.117 133.044785 6.381 135.060364 1.186 139.030258 48.153999 141.046082 1.352 145.064835 18.844999 146.052719 14.248 147.060455 84.102997 149.050995 1.975 149.076218 7.291 150.05864 1.164 152.038147 5.731 153.045853 2.596 155.060455 9.991 173.524979 1.254 175.055664 67.192001 178.054108 1.889 245.088318 1.149 249.082672 2.757 254.066116 2.761 259.104584 0.934 269.0896 5.254 END IONS BEGIN IONS TITLE=CCMSLIB00010139079 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139079 SCANS=9355 113.050934 1.482 125.070778 19.264999 139.030182 4.751 149.076202 0.656 173.51767 0.366 175.05545 4.655 269.089264 1.291 287.099457 100.0 411.1633 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010139080 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139080 SCANS=9356 113.050949 4.459 125.070946 30.176001 139.03035 11.471 147.060486 0.919 149.07608 1.855 173.520569 0.623 173.527481 0.604 175.055634 13.182 259.103119 0.488 269.088928 3.226 287.026215 0.491 287.099426 100.0 287.175415 0.69 411.163055 1.103 END IONS BEGIN IONS TITLE=CCMSLIB00010139081 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139081 SCANS=9357 56.04937 6.486 84.044258 3.023 96.024445 1.123 109.044731 6.998 112.043343 0.741 113.05085 66.819 113.060555 0.774 114.034889 19.112 123.035355 0.861 125.05056 4.496 125.070854 100.0 125.07959 1.326 127.054146 2.648 129.069687 1.117 133.044785 6.381 135.060364 1.186 139.030258 48.153999 141.046082 1.352 145.064865 18.844999 146.052719 14.248 147.060455 84.102997 149.050995 1.975 149.076202 7.291 150.05864 1.164 152.038147 5.731 153.045853 2.596 155.060425 9.991 173.524979 1.254 175.055649 67.192001 178.054108 1.889 245.088318 1.149 249.082672 2.757 254.066116 2.761 259.104584 0.934 269.089569 5.254 END IONS BEGIN IONS TITLE=CCMSLIB00010139082 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139082 SCANS=9358 113.050934 1.482 125.070801 19.264999 139.030212 4.751 149.076202 0.656 175.055511 4.655 269.089264 1.291 287.099457 100.0 411.163361 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010139083 PEPMASS=411.163 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=MCE-DRUG NAME=Lemborexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 INCHIAUX=MUGXRYIUWFITCP-PGRDOPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139083 SCANS=9359 113.051033 4.459 125.070999 30.176001 139.030411 11.471 147.060486 0.919 149.07608 1.855 173.527481 0.604 175.055695 13.182 259.103119 0.488 269.08905 3.226 287.026215 0.491 287.099396 100.0 287.175415 0.69 411.163055 1.103 END IONS BEGIN IONS TITLE=CCMSLIB00010139084 PEPMASS=438.119 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=MCE-DRUG NAME=Isavuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=DDFOUSQFMYRUQK-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139084 SCANS=9360 43.029194 0.134 51.004166 3.58 51.02301 1.808 54.03389 0.186 55.029182 0.601 56.015144 0.206 56.037048 0.116 56.049568 0.525 57.013573 12.899 59.029198 0.126 62.015144 0.216 63.022976 2.75 68.97937 0.19 70.040024 4.801 70.995041 0.409 72.002892 0.146 75.00412 2.303 77.019768 2.167 77.03862 1.604 81.01355 5.258 82.040024 8.551 83.029198 1.325 83.047852 2.979 87.022926 0.258 88.030792 0.14 89.038605 4.869 90.033897 0.122 92.979385 0.122 94.021507 0.133 95.049194 1.606 96.037048 0.541 97.044914 0.123 99.004288 0.1 100.050652 0.839 101.019798 13.432 105.044792 0.276 107.029228 10.849 108.002914 0.096 114.033867 0.212 115.035316 0.152 115.041672 0.352 116.049538 13.392 125.019791 0.101 127.013657 0.231 127.029869 0.575 127.035454 100.0 127.037735 0.87 127.040886 0.867 127.044113 0.195 129.0448 0.578 132.002945 0.203 133.010727 0.855 134.040115 0.316 134.060226 0.099 140.030762 0.705 141.014969 0.308 141.02597 0.106 142.046402 0.685 148.030731 0.095 149.71553 0.644 149.717361 0.633 151.021317 1.432 152.030853 0.151 153.038635 0.245 154.046417 6.079 155.030487 6.703 155.045105 0.187 155.060471 0.891 159.01387 3.556 160.021698 8.469 161.016907 0.971 165.051529 0.315 169.05751 1.468 170.041458 0.302 172.021729 0.46 173.041275 0.841 173.518356 0.242 173.522766 0.356 173.526031 0.339 173.532227 0.191 181.076309 0.259 182.084 0.152 187.032715 0.875 197.052414 3.813 199.032715 0.609 200.040543 8.527 213.048508 10.555 214.05632 6.453 215.064087 37.053001 215.073593 0.217 215.076294 0.184 215.088074 0.222 224.011307 0.411 224.043671 0.308 224.046738 0.218 224.050278 0.721 224.053177 0.462 224.063354 92.135002 224.073639 0.406 224.07637 0.409 224.083847 0.136 224.115402 0.447 227.06427 1.256 228.072037 0.184 242.051117 0.181 336.053375 0.259 351.076294 1.046 369.087097 5.092 438.119843 1.336 END IONS BEGIN IONS TITLE=CCMSLIB00010139085 PEPMASS=438.119 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=MCE-DRUG NAME=Isavuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=DDFOUSQFMYRUQK-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139085 SCANS=9361 55.029243 0.665 56.014225 0.279 70.040047 6.613 82.04007 1.414 83.047913 1.023 100.050659 1.181 101.019882 0.277 116.04966 1.113 127.013657 0.325 127.035583 54.893002 140.030838 0.591 141.015274 0.43 142.04631 0.382 149.714874 0.596 151.021378 0.501 154.046524 7.44 155.030579 8.623 155.045105 0.263 159.014175 0.393 160.021881 6.074 161.016815 0.275 165.051529 0.444 169.057632 2.066 170.041626 0.392 173.04129 1.184 173.518356 0.341 173.527405 0.416 173.532227 0.269 187.032883 0.816 197.05246 5.367 200.040695 2.369 213.048706 14.858 214.056503 9.083 215.064148 38.800999 215.088074 0.312 224.011307 0.579 224.043671 0.434 224.06337 100.0 224.115402 0.63 227.064468 1.768 336.053375 0.365 351.076202 1.472 369.087097 7.167 438.119843 1.881 END IONS BEGIN IONS TITLE=CCMSLIB00010139086 PEPMASS=438.119 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=MCE-DRUG NAME=Isavuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=DDFOUSQFMYRUQK-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139086 SCANS=9362 149.714874 0.63 173.518356 0.36 213.049179 0.378 215.064087 41.02 224.011307 0.612 224.063309 100.0 224.115158 0.598 351.075897 0.706 369.08728 6.981 438.119843 1.989 END IONS BEGIN IONS TITLE=CCMSLIB00010139087 PEPMASS=438.119 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=MCE-DRUG NAME=Isavuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=DDFOUSQFMYRUQK-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139087 SCANS=9363 55.029243 1.211 70.040047 12.048 82.04007 2.575 83.047913 1.864 100.050659 2.152 101.019882 0.505 116.04966 2.028 127.013657 0.592 127.035576 100.0 140.030838 1.076 141.015274 0.783 142.04631 0.695 151.021378 0.912 154.046524 13.553 155.030594 15.709 155.045105 0.479 159.014175 0.716 160.021881 11.065 161.016815 0.502 165.051529 0.808 169.057632 3.764 170.041626 0.713 173.04129 2.157 173.527405 0.757 187.032883 1.486 197.05249 9.778 200.040695 4.316 213.048691 27.066999 214.056519 16.548 215.064377 22.218 215.088074 0.568 224.043671 0.79 224.063629 63.778 227.064468 3.221 336.053375 0.664 369.087097 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010139088 PEPMASS=438.119 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=MCE-DRUG NAME=Isavuconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 INCHIAUX=DDFOUSQFMYRUQK-RCDICMHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139088 SCANS=9364 56.014225 0.279 70.040039 0.565 127.035873 1.012 155.030365 0.361 173.532227 0.269 197.051971 0.365 213.048676 1.785 214.056366 1.469 215.064133 31.073999 224.063339 100.0 224.115616 0.63 351.076355 1.472 369.086945 7.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139089 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139089 SCANS=9365 41.038513 5.814 42.033813 0.368 43.054153 6.445 44.049408 7.816 45.057232 2.103 55.054096 0.726 55.93446 0.225 56.942261 0.207 57.06974 13.558 57.073669 0.315 58.064976 4.683 59.072803 0.373 60.08062 46.035 60.08408 1.144 60.086666 0.832 61.01041 0.28 69.069839 0.247 71.08532 2.137 72.937126 0.19 72.983932 0.19 79.021118 0.628 85.100967 0.552 89.038551 0.688 95.060387 0.386 96.983871 0.1 98.096107 0.574 98.999641 0.179 122.999596 0.41 124.007408 0.159 134.956055 0.44 149.715698 0.309 150.951035 0.315 158.976334 1.929 159.979736 0.126 168.961166 0.242 178.94577 0.465 196.956573 0.602 256.236816 0.685 256.24939 0.519 256.300018 100.0 256.350616 0.543 256.363281 0.765 256.381256 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010139090 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139090 SCANS=9366 41.038513 5.814 42.033813 0.368 43.054153 6.445 44.049408 7.816 45.057232 2.103 55.054096 0.726 57.06974 13.558 57.073669 0.315 58.064976 4.683 59.072803 0.373 60.08062 46.035 60.08408 1.144 60.086666 0.832 61.01041 0.28 69.069839 0.247 71.08532 2.137 79.02108 0.628 85.100967 0.552 95.060425 0.255 98.096107 0.574 134.95607 0.44 150.951035 0.315 158.976318 0.854 168.961166 0.242 178.94577 0.465 196.956573 0.602 256.236816 0.685 256.24939 0.519 256.300018 100.0 256.350616 0.543 256.363281 0.765 256.381256 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010139091 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139091 SCANS=9367 41.038513 12.629 42.033813 0.799 43.054153 13.999 44.049408 16.976999 45.057232 4.568 55.054096 1.576 57.06974 29.450001 57.073669 0.685 58.064976 10.173 59.072803 0.81 60.080624 100.0 60.08408 2.486 60.086666 1.807 61.01041 0.609 69.069839 0.537 71.08532 4.642 79.02108 1.365 85.100967 1.198 95.060425 0.553 134.95607 0.956 150.951172 0.684 158.976318 1.855 256.300446 3.539 END IONS BEGIN IONS TITLE=CCMSLIB00010139092 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139092 SCANS=9368 60.080505 0.859 98.096107 0.574 150.950912 0.315 168.961166 0.242 178.94577 0.465 196.956573 0.602 256.236816 0.685 256.24939 0.519 256.299988 100.0 256.350616 0.543 256.363281 0.765 256.381256 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010139093 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139093 SCANS=9369 41.038513 11.551 43.054161 13.725 44.049419 16.318001 45.057232 5.403 55.054096 1.541 57.069756 30.360001 58.06498 10.416 60.080631 100.0 60.084156 2.172 60.086002 1.741 71.085304 4.878 85.101089 0.877 95.060425 0.86 158.976349 2.306 256.300598 3.844 END IONS BEGIN IONS TITLE=CCMSLIB00010139094 PEPMASS=256.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trimethyltetradecylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 INCHIAUX=GLFDLEXFOHUASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139094 SCANS=9370 60.08049 0.722 98.096085 0.6 256.237091 0.686 256.249359 0.555 256.300018 100.0 256.350616 0.598 256.363159 0.722 END IONS BEGIN IONS TITLE=CCMSLIB00010139095 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139095 SCANS=9371 41.038639 3.102 42.033813 3.479 43.054337 0.346 44.049427 0.712 50.015186 0.282 51.022976 5.818 52.030804 0.257 53.038593 3.054 54.033787 3.268 55.054134 9.506 56.049381 9.194 61.010433 1.239 63.022934 0.847 65.038559 1.93 66.046402 0.692 67.041641 2.645 67.0541 2.476 68.049294 8.732 69.057106 3.613 69.069679 1.216 74.015068 0.289 76.030861 0.262 77.038559 4.252 78.033852 0.278 78.046394 0.613 79.020851 1.297 79.041641 0.41 79.054092 6.381 80.049438 7.53 81.057259 3.489 81.069687 20.690001 82.064964 27.205 83.085594 0.567 89.038567 0.943 91.054192 5.271 92.049545 0.249 93.057289 3.071 93.069778 5.328 94.065102 8.027 95.049103 4.289 95.072899 7.178 96.044365 0.34 98.015083 0.399 102.046387 0.464 103.054207 0.534 105.044693 0.317 105.069878 2.7 108.080643 3.226 110.096336 99.024002 110.100876 0.797 110.104568 0.897 112.111832 0.751 115.05423 3.696 116.062042 0.954 117.069878 4.901 122.015045 0.605 123.022964 0.27 126.046379 0.714 127.054237 0.378 128.062073 3.476 129.069901 0.947 130.077744 1.55 131.085678 0.333 139.054306 0.886 140.049545 0.452 142.065018 0.62 143.085449 1.596 144.080841 0.584 145.064819 0.467 145.101196 13.091 149.713196 0.398 149.715576 0.952 149.719391 0.371 150.046432 1.365 151.054214 0.546 152.062088 4.639 153.069916 1.64 154.065155 1.414 155.085403 0.272 159.080566 0.572 163.054367 0.289 170.096542 3.603 171.080688 0.572 172.112213 1.324 173.520111 0.615 173.523956 0.69 173.525925 0.508 185.083664 0.274 188.107117 28.919001 189.070114 0.605 190.065521 0.337 191.073059 0.5 192.080643 0.255 194.096603 0.337 200.107224 3.42 224.144135 0.715 236.983978 1.581 252.175812 1.024 297.196381 100.0 297.27478 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010139096 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139096 SCANS=9372 41.038498 0.654 42.033737 3.479 44.049351 0.712 53.038448 1.156 54.033646 2.075 55.054047 9.506 56.049305 9.194 61.010433 1.239 65.038437 0.56 67.053986 2.476 68.049217 8.732 69.057053 3.613 69.069572 1.216 79.020851 1.297 79.053963 6.381 80.04924 0.886 81.057129 1.068 81.069626 20.690001 82.06485 27.205 83.085594 0.567 91.054016 2.622 93.069618 5.065 94.064781 0.814 95.048912 1.387 95.072701 3.784 108.080582 3.226 110.096184 61.789001 110.104568 0.897 112.111832 0.751 117.069939 0.591 142.065018 0.62 143.085205 0.877 145.101074 3.791 170.096481 2.795 171.080795 0.572 172.112213 1.324 173.520111 0.615 173.524216 0.584 188.107162 10.116 200.107254 3.42 224.144135 0.715 236.983978 1.581 252.175812 1.024 297.196381 100.0 297.27478 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010139097 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139097 SCANS=9373 41.038498 1.058 42.033737 5.63 44.049351 1.152 53.038448 1.871 54.033646 3.359 55.054047 15.385 56.049305 14.879 61.010433 2.004 65.038437 0.907 67.053986 4.007 68.049217 14.133 69.057053 5.848 69.069572 1.968 79.020897 2.099 79.053963 10.327 80.04924 1.433 81.057129 1.728 81.069626 33.486 82.06485 44.028999 83.085594 0.918 91.054016 4.244 93.069618 8.197 94.064781 1.317 95.048912 2.245 95.072701 6.124 108.080582 5.222 110.096191 100.0 110.104568 1.452 112.111832 1.216 117.069939 0.957 142.065018 1.003 143.085205 1.42 145.101074 6.136 170.096481 4.523 171.080795 0.926 172.112213 2.143 173.524216 0.945 188.107162 16.372 200.107254 5.535 224.144135 1.158 252.175812 1.657 297.197327 8.744 END IONS BEGIN IONS TITLE=CCMSLIB00010139098 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139098 SCANS=9374 79.020775 0.851 110.096016 3.574 173.520111 0.615 236.983978 1.581 297.19632 100.0 297.27478 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010139099 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139099 SCANS=9375 42.033794 5.358 53.038517 2.608 54.03371 3.078 55.054077 14.74 56.049339 13.993 61.010563 2.153 67.054001 4.658 68.049271 13.819 69.057121 4.802 69.069702 2.544 79.054008 11.365 81.069679 33.560001 82.064896 42.036999 91.054115 4.315 93.069649 7.008 95.049095 2.126 95.072754 4.25 108.080711 3.833 110.096245 100.0 110.105415 2.243 145.101105 4.995 170.096466 4.418 172.111832 2.451 188.107147 13.782 200.106979 5.195 297.197388 9.337 END IONS BEGIN IONS TITLE=CCMSLIB00010139100 PEPMASS=297.196 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=MCE-DRUG NAME=Palonosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c3c(ccc2)CCC[C@@H]3CN1[C@@H]1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 INCHIAUX=CPZBLNMUGSZIPR-NVXWUHKLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139100 SCANS=9376 110.09597 4.034 173.520111 0.72 297.196289 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139101 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139101 SCANS=9377 41.038639 1.033 43.01791 0.784 50.015213 0.259 51.022976 2.168 54.033882 0.774 55.017899 0.259 57.781158 0.251 62.015121 0.39 63.022934 3.596 64.018188 17.573 65.038567 20.893999 66.033836 0.945 67.054214 0.458 69.069824 0.525 77.038551 1.423 78.046371 0.276 79.054176 4.169 81.044739 4.478 82.028732 4.881 89.038551 1.334 91.029091 5.08 91.054192 43.049999 91.05677 0.704 93.044701 3.152 95.049126 1.782 97.064751 0.58 105.044601 0.344 108.055618 4.018 115.054214 19.111 116.062019 0.824 117.069763 40.625999 117.074776 0.352 118.039955 48.067001 118.042 0.699 118.044945 0.342 134.058823 0.263 135.066452 100.0 135.068817 1.052 135.071152 0.911 136.050568 5.379 148.074371 0.228 149.716049 1.62 149.718109 0.402 173.51828 0.784 173.52092 0.251 173.523651 0.954 173.526825 0.267 231.110611 0.658 231.113297 0.356 231.117294 0.3 231.124237 92.235001 231.137817 0.573 249.134781 1.204 328.107666 12.036 444.171143 2.461 END IONS BEGIN IONS TITLE=CCMSLIB00010139102 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139102 SCANS=9378 91.053795 3.375 115.054047 8.914 117.069527 88.500999 135.066254 100.0 136.050781 2.779 173.51828 3.916 173.524246 4.541 231.124268 49.958 249.134796 3.082 328.108002 46.379002 444.171143 12.283 END IONS BEGIN IONS TITLE=CCMSLIB00010139103 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139103 SCANS=9379 91.053795 3.375 115.054047 8.914 117.06955 88.500999 135.066254 100.0 136.050781 2.779 173.524246 4.541 231.124359 49.958 249.134796 3.082 328.110687 2.573 END IONS BEGIN IONS TITLE=CCMSLIB00010139104 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139104 SCANS=9380 117.069458 82.453003 173.517853 7.375 231.123978 31.837999 328.107697 100.0 444.17038 6.242 END IONS BEGIN IONS TITLE=CCMSLIB00010139105 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139105 SCANS=9381 117.069664 43.793999 173.518661 22.084999 328.108459 100.0 444.171326 69.276001 END IONS BEGIN IONS TITLE=CCMSLIB00010139106 PEPMASS=447.18 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=MCE-DRUG NAME=Sisunatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2 INCHI=InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 INCHIAUX=JOPCJJSYRPUEDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139106 SCANS=9382 40.026394 2.153 51.022972 1.877 55.054115 5.031 56.049297 6.895 63.022919 4.26 64.018173 10.009 64.02626 3.641 65.021523 4.639 65.038574 35.848 66.041916 5.334 71.029099 2.886 77.038521 2.25 82.028702 1.772 84.080452 14.525 89.038544 4.294 90.041908 6.939 91.028992 1.56 91.035286 4.415 91.054199 49.743 92.049446 26.490999 92.057564 27.650999 93.057281 3.971 95.049141 1.98 95.060196 6.052 96.043968 4.885 104.049454 4.484 105.057297 3.953 106.065063 16.621 115.054207 42.161999 116.057549 37.459999 116.061981 2.3 117.06089 5.743 117.069794 97.533997 118.039955 17.438 118.065102 3.062 118.073135 80.913002 119.043297 7.941 119.060326 2.596 119.076477 3.787 130.065125 4.027 131.060394 21.916 132.068192 48.404999 133.075958 49.720001 135.066437 49.525002 136.069794 21.764 143.060425 3.441 143.072815 1.933 144.068024 6.225 145.076019 27.915001 146.083939 17.184 149.713425 2.212 149.715714 9.579 157.076019 13.935 158.071365 7.498 158.08403 20.103001 159.079102 21.535999 159.091736 10.255 160.086823 20.712999 160.973251 18.056 161.094864 4.175 162.071274 39.77 162.970367 9.548 169.076111 3.885 170.083984 4.75 171.091751 10.107 172.087143 6.837 173.094955 14.167 173.107269 3.047 173.514877 3.626 173.517715 5.288 173.522308 6.033 173.525406 6.447 173.534561 3.09 174.102646 27.767 175.11058 6.749 181.076248 1.935 183.091843 2.366 185.108109 3.168 186.102661 9.202 187.110641 2.55 190.066254 14.401 199.066711 2.302 200.118439 2.599 201.08223 5.101 202.083786 1.702 213.082352 1.636 221.088684 2.01 230.109024 2.053 231.124268 73.57 232.121353 8.519 232.127533 91.349998 233.088455 2.391 233.130569 8.089 239.079376 4.105 241.094879 10.92 242.103104 2.707 243.110687 18.997 250.065613 12.154 250.115265 2.322 250.567245 14.849 251.064941 17.038 253.095245 15.33 254.102844 18.881001 270.121674 100.0 330.106384 5.846 331.108521 8.039 447.179718 35.067001 END IONS BEGIN IONS TITLE=CCMSLIB00010139107 PEPMASS=447.18 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=MCE-DRUG NAME=Sisunatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2 INCHI=InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 INCHIAUX=JOPCJJSYRPUEDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139107 SCANS=9383 55.054115 5.031 56.049297 6.895 84.080452 14.525 95.060196 6.052 96.043968 4.885 106.064941 4.353 115.054146 5.42 116.057518 4.286 117.069641 41.035999 118.072968 26.663 119.076477 3.787 132.068161 10.263 133.075806 27.667 135.066376 49.525002 136.069763 21.764 144.067764 3.906 146.084152 7.975 158.084427 5.268 159.079102 8.698 160.086746 20.712999 160.973251 18.056 161.094864 4.175 162.071274 39.77 162.970367 9.548 173.095093 6.257 173.514877 3.626 173.517715 5.288 173.534561 3.09 174.10257 25.148001 175.11058 6.749 185.10881 3.168 186.102493 3.715 190.066254 14.401 201.081787 3.666 231.124481 20.410999 232.127274 25.957001 241.09494 10.92 243.110733 17.013 250.065613 12.154 250.567245 14.849 251.064941 17.038 253.09552 15.33 254.103104 6.051 270.121674 100.0 330.106384 5.846 331.108521 8.039 447.179718 35.067001 END IONS BEGIN IONS TITLE=CCMSLIB00010139108 PEPMASS=447.18 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=MCE-DRUG NAME=Sisunatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2 INCHI=InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 INCHIAUX=JOPCJJSYRPUEDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139108 SCANS=9384 55.054192 10.158 56.049381 13.923 84.080498 19.999001 95.060196 12.22 96.044136 6.389 106.064941 8.79 115.054146 10.944 116.057518 8.655 117.06974 82.858002 118.07312 53.837002 119.076477 7.647 132.068161 20.723 133.075912 55.865002 135.066452 100.0 136.069839 43.945 144.067764 7.888 146.084152 16.103001 158.084427 10.637 159.079102 17.563 160.086929 41.823002 160.973343 36.458 161.094864 8.43 162.071411 80.302002 162.970367 19.278999 173.095093 12.634 173.517426 7.401 173.534561 6.24 174.102768 50.778 175.110764 13.627 185.10881 6.398 186.102493 7.502 190.066452 20.624001 201.081787 7.403 231.124588 28.222 232.127548 41.175999 241.095001 22.048 243.110931 34.352001 253.095764 30.955 254.103104 12.218 270.12207 69.356003 END IONS BEGIN IONS TITLE=CCMSLIB00010139109 PEPMASS=447.18 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=MCE-DRUG NAME=Sisunatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2 INCHI=InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 INCHIAUX=JOPCJJSYRPUEDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139109 SCANS=9385 84.080681 17.184 117.069893 13.437 173.514877 10.34 250.065613 34.659 250.567245 42.344002 251.064941 48.588001 330.105499 16.67 331.109039 22.924999 447.179718 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139110 PEPMASS=447.18 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=MCE-DRUG NAME=Sisunatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2 INCHI=InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 INCHIAUX=JOPCJJSYRPUEDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139110 SCANS=9386 55.05402 4.163 56.049198 5.831 84.08033 14.525 96.043854 4.885 117.069489 34.742001 118.072792 22.334999 133.075287 5.735 135.066193 20.052999 136.069534 8.049 160.086288 8.577 160.972839 3.657 162.070908 13.993 173.517929 5.288 174.102158 11.578 175.110397 6.33 190.066116 14.401 231.12442 20.410999 232.127045 25.957001 241.094849 8.376 243.110458 12.435 253.095108 9.077 270.121521 100.0 330.1073 5.469 331.108002 7.638 END IONS BEGIN IONS TITLE=CCMSLIB00010139111 PEPMASS=341.171 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=MCE-DRUG NAME=Miridesap [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1 INCHIAUX=HZLAWYIBLZNRFZ-VXGBXAGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139111 SCANS=9387 43.017944 0.235 53.038662 0.45 55.017895 0.542 55.054256 22.497999 59.049198 0.973 65.038658 0.118 67.054298 0.207 68.049553 0.272 69.033554 0.124 70.060036 0.519 70.065048 100.0 70.067383 0.761 70.06942 2.428 70.071785 1.998 70.073883 0.98 70.07653 0.506 79.021141 0.902 83.049072 6.533 95.049286 0.304 101.059692 2.546 105.033363 0.301 111.04406 2.69 114.054924 3.229 116.070572 19.955 116.072739 0.138 116.079033 0.309 129.054657 1.333 130.065033 0.757 134.096481 0.132 136.112137 0.405 147.06546 0.166 149.710999 0.181 149.714035 0.661 149.717331 0.561 152.107025 0.99 154.086365 0.151 173.517166 0.248 173.523331 0.347 173.525711 0.264 173.529205 0.245 180.102142 1.185 182.118164 0.351 184.097046 0.775 198.102127 0.199 198.112747 31.284 198.118347 0.141 226.107758 55.720001 226.159546 0.328 244.118484 0.643 295.165222 0.402 323.161865 0.7 341.171143 21.152 END IONS BEGIN IONS TITLE=CCMSLIB00010139112 PEPMASS=341.171 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=MCE-DRUG NAME=Miridesap [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1 INCHIAUX=HZLAWYIBLZNRFZ-VXGBXAGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139112 SCANS=9388 55.054073 6.476 70.060143 0.519 70.064919 100.0 70.06942 2.428 70.071785 1.998 70.073883 0.98 70.07653 0.506 79.021141 0.902 83.048897 4.211 95.049278 0.304 101.059486 1.721 105.033363 0.301 111.043915 2.087 114.054787 3.229 116.070457 19.955 116.079033 0.309 129.054352 0.375 130.065033 0.757 136.11203 0.405 152.106979 0.99 173.517166 0.248 173.523056 0.347 173.529205 0.245 180.102112 1.185 182.118362 0.351 184.096954 0.775 198.112747 29.422001 226.107758 55.720001 226.159546 0.328 244.118484 0.643 295.165222 0.402 323.161865 0.7 341.171143 21.152 END IONS BEGIN IONS TITLE=CCMSLIB00010139113 PEPMASS=341.171 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=MCE-DRUG NAME=Miridesap [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1 INCHIAUX=HZLAWYIBLZNRFZ-VXGBXAGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139113 SCANS=9389 55.054073 6.476 70.060143 0.519 70.064873 100.0 70.069473 2.428 70.071785 1.998 70.073883 0.98 70.07653 0.506 79.021019 0.486 83.048897 4.211 95.049278 0.304 101.059486 1.721 105.033386 0.266 111.043915 2.087 114.054787 3.229 116.070435 19.955 116.079033 0.309 129.054352 0.375 130.06488 0.757 136.11203 0.405 152.106979 0.99 173.517166 0.248 180.102173 1.185 182.118362 0.351 184.096954 0.775 198.112823 20.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010139114 PEPMASS=341.171 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=MCE-DRUG NAME=Miridesap [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1 INCHIAUX=HZLAWYIBLZNRFZ-VXGBXAGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139114 SCANS=9390 70.065117 15.424 79.021194 1.631 116.070656 2.433 130.06514 0.786 173.523056 0.628 198.112823 29.504999 226.107849 100.0 244.118652 1.159 295.165222 0.726 323.161285 1.265 341.171204 38.243 END IONS BEGIN IONS TITLE=CCMSLIB00010139115 PEPMASS=341.171 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=MCE-DRUG NAME=Miridesap [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1 INCHIAUX=HZLAWYIBLZNRFZ-VXGBXAGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139115 SCANS=9391 70.065056 42.977001 70.069038 0.626 79.021156 1.063 105.03334 0.539 116.070549 4.785 130.06514 1.01 173.529205 0.44 180.101807 0.473 198.11264 52.803001 226.107651 100.0 226.159546 0.589 244.118317 1.154 323.163391 0.468 341.170929 12.195 END IONS BEGIN IONS TITLE=CCMSLIB00010139116 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139116 SCANS=9392 41.038692 2.212 42.033936 1.948 43.017944 0.622 44.049576 1.726 50.015209 0.693 51.023022 5.025 53.038654 1.441 54.033901 0.506 54.046452 0.195 55.054298 2.914 56.049553 0.46 57.069904 0.239 60.044445 0.29 62.015179 0.539 63.022991 5.213 65.038628 44.379002 67.041695 0.546 67.054276 2.382 68.049522 2.512 69.069908 1.391 70.065155 0.598 72.044441 0.729 77.038635 0.662 79.054245 1.768 80.049515 4.703 81.057365 4.389 84.055733 0.207 85.064888 0.186 91.0504 0.249 91.054276 100.0 91.056923 1.146 91.059456 0.268 94.065163 1.855 95.049217 0.726 95.073013 1.052 96.055687 0.538 96.080803 27.579 96.083618 0.284 109.076164 0.169 113.10743 0.305 114.091431 54.692001 114.09623 0.462 134.07135 0.318 135.066696 0.201 138.102661 0.35 140.049576 0.388 149.082275 0.221 149.708145 0.189 149.711594 0.231 149.715347 1.035 149.719421 0.435 162.077576 0.372 169.076324 0.508 173.518005 0.497 173.524323 0.55 173.526428 0.239 173.529739 0.518 176.093384 14.723 176.097992 0.211 190.108994 0.282 191.116745 0.582 192.124664 0.508 204.12468 0.22 223.098312 0.547 224.118652 0.21 240.124924 0.955 252.124634 0.292 255.16098 0.25 263.129974 0.178 265.145386 0.707 266.140381 0.681 271.167419 0.596 282.171875 34.707001 294.172211 1.194 348.219177 0.757 377.245392 0.674 395.255951 8.643 END IONS BEGIN IONS TITLE=CCMSLIB00010139117 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139117 SCANS=9393 67.05426 2.042 68.049553 2.099 79.054169 3.123 91.054062 100.0 94.064957 2.409 95.073029 2.608 96.080589 24.472 114.091232 20.993 173.518005 2.651 173.522507 2.079 173.529739 2.764 176.093536 5.343 192.124664 2.712 240.124954 3.376 265.145416 2.439 266.140228 3.635 271.167419 3.181 282.172424 27.128 294.172424 5.834 348.219177 4.037 377.245392 3.595 395.255951 46.118999 END IONS BEGIN IONS TITLE=CCMSLIB00010139118 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139118 SCANS=9394 67.05426 2.042 68.049553 2.099 79.054169 3.123 91.054085 100.0 94.064957 2.409 95.073029 2.608 96.080643 20.422001 114.091263 20.993 173.517914 2.493 173.522507 2.079 176.093445 5.343 192.124588 2.712 266.140778 3.635 282.172546 7.291 END IONS BEGIN IONS TITLE=CCMSLIB00010139119 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139119 SCANS=9395 173.518097 5.748 173.530243 5.894 377.245087 7.794 395.255981 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139120 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139120 SCANS=9396 91.054001 100.0 96.080536 81.821999 114.091194 67.149002 173.529251 9.241 176.093719 8.654 192.124756 8.664 240.124954 11.288 265.145416 8.154 266.139435 8.442 271.167419 10.637 282.172394 90.699997 294.172424 19.506001 348.219177 13.496 377.245819 8.419 395.255066 7.698 END IONS BEGIN IONS TITLE=CCMSLIB00010139121 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139121 SCANS=9397 91.05407 100.0 94.064949 3.295 95.073227 2.701 96.080627 20.379999 114.091248 21.636999 173.522507 2.844 176.093399 5.592 192.12468 3.71 266.140991 3.828 282.172516 5.348 END IONS BEGIN IONS TITLE=CCMSLIB00010139122 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139122 SCANS=9398 173.530243 5.894 377.245087 7.794 395.25592 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139123 PEPMASS=395.255 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=MCE-DRUG NAME=Samuraciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1 INCHI=InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 INCHIAUX=YCVGLKWJKIKVBI-MJGOQNOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139123 SCANS=9399 91.054108 81.515999 96.080666 63.465 114.091324 56.903999 173.529984 9.182 192.125046 8.317 240.125168 9.978 265.145233 9.609 266.139404 7.921 271.167328 9.678 282.172668 100.0 294.172668 21.679001 348.218994 15.905 377.247131 8.49 395.255066 9.071 END IONS BEGIN IONS TITLE=CCMSLIB00010139124 PEPMASS=638.175 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=MCE-DRUG NAME=Anacetrapib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C INCHI=InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1 INCHIAUX=MZZLGJHLQGUVPN-HAWMADMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139124 SCANS=9400 149.71167 45.761002 173.528366 75.343002 283.075104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139126 PEPMASS=234.12 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=MCE-DRUG NAME=L-NAME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-] INCHI=InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 INCHIAUX=KCWZGJVSDFYRIX-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139126 SCANS=9402 41.025978 0.073 41.038589 0.383 42.033794 0.494 43.029072 10.431 43.031185 0.339 43.041546 0.233 43.054241 0.093 44.036957 1.129 44.049461 30.648001 44.051655 1.063 44.05394 0.254 53.038479 0.1 56.03677 0.29 56.049412 0.231 58.052425 0.16 58.065075 1.044 59.043785 0.104 59.047684 50.550999 59.051144 1.335 59.054585 0.436 59.058674 0.13 60.05558 0.847 68.049324 1.25 69.044518 0.194 69.057167 0.912 70.056259 0.086 70.064995 65.079002 70.069099 1.237 70.071892 1.238 70.073967 0.561 70.076439 0.269 70.079254 0.173 71.036461 0.089 71.049065 0.68 72.055534 2.047 73.063324 8.536 73.067787 0.149 73.070694 0.171 81.033325 0.171 83.060242 0.79 84.055466 0.25 85.063469 0.403 85.075912 0.262 86.071205 10.822 86.076813 0.179 86.080635 0.158 86.083122 0.103 87.066673 0.647 87.069183 0.592 87.072121 0.306 87.079048 100.0 87.084747 1.084 87.088707 1.168 87.091522 0.863 87.095154 0.349 87.098587 0.197 87.102188 0.08 88.039238 0.076 94.052696 0.108 95.06028 0.388 98.060036 0.138 99.055054 0.102 100.075172 0.075 100.086868 2.536 101.047081 0.625 101.09481 4.257 110.071159 0.078 111.042877 0.323 111.079155 0.512 112.069077 0.112 112.08696 20.82 112.094551 0.23 112.100975 0.199 112.105385 0.167 113.059669 0.368 113.070976 0.824 114.054985 0.203 119.069038 0.932 121.039642 0.245 127.07399 0.097 127.086655 0.116 127.097862 0.107 128.070663 0.914 128.10585 0.166 129.078537 0.308 129.105179 0.111 129.113663 6.47 130.086395 5.25 133.085037 0.095 139.050262 0.253 139.074265 0.455 141.066254 0.09 144.077057 0.601 145.084946 0.415 149.712402 0.038 149.71553 0.119 149.718704 0.064 153.065964 0.538 154.073929 1.262 155.081604 0.278 155.093491 0.126 156.065994 0.192 156.10083 0.464 157.072281 1.822 170.117798 0.076 172.108429 5.184 173.09259 1.856 173.523239 0.066 173.525589 0.094 174.098709 0.074 188.088104 0.129 188.127243 21.482 188.167633 0.145 204.122269 0.486 217.107391 0.083 234.120438 5.524 END IONS BEGIN IONS TITLE=CCMSLIB00010139127 PEPMASS=234.12 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=MCE-DRUG NAME=L-NAME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-] INCHI=InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 INCHIAUX=KCWZGJVSDFYRIX-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139127 SCANS=9403 41.025978 0.073 41.038551 0.383 42.033775 0.494 43.02906 10.431 43.031185 0.339 43.041546 0.233 43.054207 0.093 44.036961 1.129 44.049461 30.648001 44.051655 1.063 44.05394 0.254 53.038479 0.1 56.03677 0.29 56.049385 0.231 58.052425 0.16 58.065044 1.044 59.043785 0.104 59.04768 50.550999 59.051144 1.335 59.054585 0.436 59.058674 0.13 60.05558 0.847 68.049294 1.25 69.044518 0.194 69.057167 0.912 70.056259 0.086 70.064972 65.079002 70.069275 1.237 70.071892 1.238 70.073967 0.561 70.076439 0.269 70.079254 0.173 71.036461 0.089 71.049065 0.68 72.055534 2.047 73.063324 8.536 73.067787 0.149 73.070694 0.171 81.033325 0.171 83.060204 0.79 84.055466 0.25 85.063469 0.403 85.075867 0.262 86.071205 10.822 86.076813 0.179 86.080635 0.158 86.083122 0.103 87.066673 0.647 87.069183 0.592 87.072121 0.306 87.079048 100.0 87.084747 1.084 87.088707 1.168 87.091522 0.863 87.095154 0.349 87.098587 0.197 87.102188 0.08 88.039238 0.076 94.052696 0.108 95.06028 0.388 98.060036 0.138 99.055054 0.102 100.075172 0.075 100.086876 2.536 101.047081 0.625 101.09481 4.257 110.071159 0.078 111.042908 0.323 111.079155 0.512 112.069077 0.112 112.086967 20.82 112.094551 0.23 112.100975 0.199 112.105385 0.167 113.059669 0.368 113.070976 0.824 114.054985 0.203 119.069038 0.932 121.039642 0.245 127.07399 0.097 127.086655 0.116 127.097862 0.107 128.070663 0.914 128.10585 0.166 129.078537 0.308 129.105179 0.111 129.113663 6.47 130.086411 5.25 133.085037 0.095 139.050262 0.253 139.074265 0.455 141.066254 0.09 144.077057 0.601 145.084946 0.415 153.065964 0.538 154.073929 1.262 155.081604 0.278 155.093491 0.126 156.065994 0.192 156.10083 0.464 157.072281 1.822 170.117798 0.076 172.108429 5.184 173.09259 1.856 174.098709 0.074 188.088104 0.129 188.127258 21.482 188.167633 0.145 204.122269 0.486 217.107391 0.083 234.120438 5.524 END IONS BEGIN IONS TITLE=CCMSLIB00010139128 PEPMASS=234.12 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=MCE-DRUG NAME=L-NAME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-] INCHI=InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 INCHIAUX=KCWZGJVSDFYRIX-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139128 SCANS=9404 41.025978 0.113 41.038551 0.589 42.033772 0.759 43.029034 16.028999 43.031185 0.521 43.03228 0.39 43.041546 0.358 43.054207 0.144 44.0369 1.734 44.049416 47.094002 44.051659 1.634 44.052765 1.133 44.053944 0.39 44.055199 0.232 53.038479 0.153 56.03677 0.446 56.049385 0.354 58.052391 0.246 58.06498 1.604 59.047642 77.676003 59.051147 2.051 59.052914 1.648 59.054581 0.67 59.056553 0.37 59.058674 0.2 60.055489 1.222 68.049294 1.921 69.044518 0.299 69.057152 1.401 70.064926 100.0 70.069283 1.9 70.071884 1.902 70.073891 0.863 70.07637 0.413 70.079254 0.266 71.036461 0.136 71.048973 0.304 72.05545 2.321 73.063278 13.117 73.067787 0.229 73.070694 0.263 81.033325 0.263 83.060204 1.214 84.055466 0.384 85.06353 0.461 85.075867 0.402 86.071121 10.563 86.076851 0.207 86.080643 0.155 87.078934 7.528 87.084877 0.128 94.052696 0.166 95.060196 0.596 98.060028 0.212 99.055054 0.157 100.075172 0.116 100.086792 3.223 101.04702 0.569 101.094521 0.178 110.071159 0.12 111.042847 0.303 111.079056 0.206 112.086823 2.592 113.059563 0.565 114.054901 0.312 121.039642 0.377 127.09771 0.13 128.07048 0.445 130.086349 0.151 153.065659 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010139129 PEPMASS=234.12 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=MCE-DRUG NAME=L-NAME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-] INCHI=InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 INCHIAUX=KCWZGJVSDFYRIX-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139129 SCANS=9405 42.033791 0.103 43.029091 1.819 44.037067 0.193 44.049438 25.242001 44.051651 0.718 44.052776 0.534 44.053936 0.276 58.052486 0.102 58.064995 0.806 59.043785 0.125 59.047672 25.530001 59.051132 0.587 59.052921 0.478 59.054588 0.264 60.0555 0.999 69.057175 0.407 70.064957 40.534 70.06926 0.592 70.071899 0.736 70.07386 0.406 70.076569 0.175 71.048996 0.82 72.055466 2.47 73.063286 6.886 73.067795 0.095 73.070686 0.127 85.063347 0.381 86.071144 13.058 86.076782 0.215 86.080627 0.191 86.083122 0.124 87.072121 0.369 87.078911 100.0 87.08474 1.308 87.088463 1.409 87.09124 0.937 87.095116 0.406 87.098366 0.192 88.039238 0.092 95.060272 0.364 98.060005 0.167 100.086815 3.06 101.047012 0.755 101.094666 3.645 111.0429 0.389 111.079109 0.617 112.086861 25.121 112.094551 0.278 112.100975 0.24 112.105125 0.188 113.059662 0.251 113.070816 0.994 114.055222 0.089 119.068878 0.81 127.07399 0.117 127.086525 0.14 127.097954 0.095 128.070526 1.102 129.078415 0.271 129.113525 2.07 130.086273 3.635 139.050247 0.306 139.074158 0.43 144.076965 0.463 145.0849 0.15 153.065994 0.65 154.073746 0.755 155.081573 0.211 156.065979 0.15 156.100845 0.091 157.07222 0.917 172.108353 2.35 173.092514 0.509 188.127197 2.905 234.120361 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010139130 PEPMASS=234.12 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=MCE-DRUG NAME=L-NAME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-] INCHI=InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 INCHIAUX=KCWZGJVSDFYRIX-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139130 SCANS=9406 43.029415 0.644 44.037407 0.116 44.049637 10.916 58.065273 0.443 59.047924 8.296 60.055744 0.847 69.057289 0.103 70.056259 0.086 70.065216 15.355 70.07431 0.128 71.049179 0.577 72.055702 1.524 73.063538 2.666 85.063515 0.403 86.071404 6.525 87.066673 0.647 87.069183 0.592 87.079163 100.0 87.089226 0.549 87.091782 0.863 87.095192 0.349 87.09877 0.197 87.102188 0.08 95.060539 0.132 98.060097 0.104 100.087082 1.642 101.047379 0.235 101.094917 4.257 111.042999 0.146 111.079308 0.255 112.069077 0.112 112.08709 19.431 112.105629 0.167 113.060074 0.097 113.071136 0.796 119.06916 0.932 127.086807 0.097 127.097923 0.107 128.070877 0.793 128.10585 0.166 129.078613 0.308 129.105179 0.111 129.113693 6.47 130.086502 5.25 133.085037 0.095 139.050278 0.118 139.074341 0.455 141.066254 0.09 144.077118 0.601 145.084961 0.415 153.066025 0.233 154.07402 1.262 155.081635 0.278 155.093491 0.126 156.06601 0.192 156.10083 0.464 157.072311 1.822 170.117798 0.076 172.108459 5.184 173.092606 1.856 174.098709 0.074 188.088104 0.129 188.127258 21.482 188.167633 0.145 204.122269 0.486 217.107391 0.083 234.120438 5.524 END IONS BEGIN IONS TITLE=CCMSLIB00010139131 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139131 SCANS=9407 41.038643 3.086 43.05431 0.18 46.914463 0.546 46.917126 0.741 50.015125 1.193 51.022942 26.044001 52.03075 0.744 53.038597 4.58 55.054237 11.053 57.069817 8.149 63.022903 1.038 65.038536 46.669998 65.040543 0.507 66.046364 0.33 67.0541 28.886999 67.058144 0.667 67.06028 0.436 69.069786 3.604 75.022881 4.305 77.038521 10.793 78.046371 1.665 79.054123 26.114 79.056213 0.274 81.044685 0.212 81.069801 18.223 91.054169 27.049999 91.057228 0.323 92.061981 0.926 93.033432 1.135 93.069771 30.232 93.072426 0.407 93.075905 0.403 94.07766 1.067 95.049072 24.521999 95.051819 0.277 95.06028 1.33 103.017776 0.76 103.054169 0.346 104.049362 0.27 105.044685 2.775 105.069824 5.391 107.049156 0.505 107.085442 29.256001 109.064743 6.063 109.075943 0.339 111.043983 1.505 115.0541 0.312 116.049446 0.203 117.057236 0.451 118.065041 1.961 121.02832 3.755 121.039581 0.993 128.049347 0.192 133.101151 0.739 135.110672 0.555 135.116776 100.0 135.119293 1.435 135.122803 0.695 135.140686 0.526 139.038864 8.428 139.05423 0.321 143.060318 0.341 145.075989 2.365 148.039215 32.110001 148.046021 0.25 149.034454 13.541 149.059616 0.388 149.711395 0.286 149.715897 0.969 149.719223 0.282 150.127747 1.47 154.064926 0.297 171.055328 0.485 173.518097 0.602 173.521103 0.733 173.523834 0.715 173.526749 0.682 173.529343 0.429 188.034485 0.598 189.065964 7.23 204.102264 3.392 212.094635 0.423 215.045715 1.669 215.08165 0.844 216.065857 0.285 227.118286 0.804 229.097321 1.606 230.081329 0.318 230.105606 1.175 232.07225 1.589 245.113602 0.235 245.120956 0.207 245.128616 31.280001 246.112518 0.584 270.124786 1.138 271.108459 8.998 288.135315 5.264 422.244232 33.808998 END IONS BEGIN IONS TITLE=CCMSLIB00010139132 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139132 SCANS=9408 46.914463 0.785 46.917126 1.066 55.054131 1.526 57.06974 8.87 65.038399 1.072 67.054024 41.544998 67.058144 0.96 67.06028 0.626 69.069702 3.564 77.038452 1.11 79.054001 25.517 81.069672 7.59 91.054039 3.868 93.069672 43.48 93.075905 0.58 95.048904 3.035 105.044724 0.624 105.069641 0.788 107.085342 31.459 133.10112 1.062 135.116745 100.0 135.140686 0.757 145.07608 0.869 148.039261 35.797001 149.717621 0.672 150.127777 2.115 171.055237 0.697 173.518097 0.865 173.520996 1.053 173.526749 0.981 173.529343 0.618 188.034485 0.861 189.066055 7.942 204.102264 4.879 212.094635 0.609 215.045715 2.401 227.118286 1.156 230.106506 0.777 232.07225 2.285 245.128952 16.896999 270.124786 1.636 271.108459 12.941 288.135315 7.571 422.244232 48.624001 END IONS BEGIN IONS TITLE=CCMSLIB00010139134 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139134 SCANS=9410 55.054131 1.526 57.06974 8.87 65.038399 1.072 67.054024 41.544998 67.058144 0.96 67.06028 0.626 69.069702 3.564 77.038452 1.11 79.054001 25.517 81.069672 7.59 91.054039 3.868 93.069672 43.48 93.075905 0.58 95.048904 3.035 105.044724 0.624 105.069641 0.788 107.085342 31.459 133.10112 1.062 135.11676 100.0 135.140686 0.757 145.07608 0.869 148.039261 35.797001 149.717621 0.672 150.127777 2.115 171.055237 0.697 173.518097 0.865 173.526016 0.981 173.529343 0.618 188.034485 0.861 189.066055 7.942 204.102264 4.879 212.094635 0.609 215.045715 2.401 227.118286 1.156 230.106506 0.777 232.07225 2.285 245.129013 16.896999 270.124786 1.636 271.108551 12.941 288.135406 7.571 422.245972 4.555 END IONS BEGIN IONS TITLE=CCMSLIB00010139135 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139135 SCANS=9411 46.914463 1.615 46.917126 2.191 135.116257 5.802 173.520996 2.167 173.52774 1.931 245.127823 1.529 271.1073 2.127 288.134521 1.771 422.244019 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139136 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139136 SCANS=9412 55.054142 1.399 57.069733 8.87 65.038383 1.072 67.054016 41.544998 67.058159 0.96 67.060242 0.626 69.069679 3.564 77.038406 0.898 79.053993 25.517 81.069672 7.59 91.054077 3.347 93.069664 43.48 93.075905 0.58 95.048889 2.805 105.069588 0.648 107.085335 31.459 133.100876 1.062 135.11676 100.0 145.076157 0.575 148.039246 35.797001 150.127731 2.115 171.054916 0.687 188.034363 0.804 189.066086 7.942 204.102295 4.879 215.045547 2.28 227.118088 1.156 230.106537 0.718 232.072098 2.285 245.129013 15.9 270.124817 1.636 271.108582 11.428 288.135376 7.014 422.245911 4.555 END IONS BEGIN IONS TITLE=CCMSLIB00010139137 PEPMASS=422.244 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=MCE-DRUG NAME=AZD8329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139137 SCANS=9413 46.914463 1.615 46.917126 2.191 135.116257 5.802 245.127823 1.529 271.1073 2.127 288.134521 1.771 422.243744 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139138 PEPMASS=161.128 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=MCE-DRUG NAME=bethanechol [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C[N+](C)(C)C)OC(N)=O INCHI=InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 INCHIAUX=NZUPCNDJBJXXRF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139138 SCANS=9414 41.038612 9.0 41.041607 0.218 42.033882 0.624 43.017921 0.59 44.013165 15.187 44.015289 0.077 44.025734 0.301 44.049454 0.941 45.057251 0.34 45.98719 0.119 46.975105 0.2 46.994972 0.557 47.982952 0.218 48.990757 2.237 50.989914 0.163 54.010109 0.075 55.017914 0.071 58.065086 0.731 59.045216 0.264 59.049107 46.215 59.052971 0.932 59.055969 0.455 59.058765 0.227 59.072823 0.115 60.080669 12.917 60.08482 0.364 60.087833 0.138 61.010551 0.288 62.018364 0.369 62.023643 1.208 62.989738 0.122 63.006344 1.676 63.997639 0.985 64.014175 0.613 64.985619 0.348 65.005493 0.139 65.993416 7.722 65.997421 0.126 66.001816 0.374 67.992638 0.571 67.99765 0.26 70.065071 1.374 70.95771 0.11 72.937012 0.122 77.059685 0.082 79.021088 2.412 80.024483 0.236 81.016861 17.732 81.025467 1.17 82.020134 0.271 83.01606 1.274 83.021309 0.676 84.044296 0.082 84.080757 0.758 85.088539 2.631 90.947655 0.095 100.112038 3.346 102.054863 100.0 102.058083 0.253 102.061981 1.896 102.066948 1.209 102.070465 0.887 102.075417 0.386 102.079651 0.211 102.084335 0.126 114.986343 0.113 118.122421 0.135 123.991379 0.185 134.920425 0.103 150.951248 0.148 161.128754 9.437 168.962372 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010139139 PEPMASS=161.128 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=MCE-DRUG NAME=bethanechol [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C[N+](C)(C)C)OC(N)=O INCHI=InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 INCHIAUX=NZUPCNDJBJXXRF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139139 SCANS=9415 41.038567 9.0 41.041607 0.218 42.033813 0.352 43.017891 0.143 44.0131 3.569 44.015289 0.077 44.049454 0.941 45.057251 0.34 45.98719 0.119 46.975105 0.2 46.994972 0.557 47.982952 0.218 48.990757 2.237 50.989914 0.163 54.010109 0.075 55.017914 0.071 58.065025 0.731 59.045216 0.264 59.04903 46.215 59.053177 0.932 59.055969 0.455 59.058765 0.227 59.072823 0.115 60.080669 12.917 60.08482 0.364 60.087833 0.138 61.010551 0.288 62.018364 0.369 62.023582 1.208 62.989738 0.122 63.006344 1.676 63.997639 0.985 64.014175 0.613 64.985619 0.348 65.005493 0.139 65.993416 7.722 65.997421 0.126 66.001816 0.374 67.992638 0.571 67.99765 0.26 70.065002 1.065 70.95771 0.11 72.937012 0.122 77.059685 0.082 79.021088 2.412 80.024483 0.236 81.016861 17.732 81.025467 1.17 82.020134 0.271 83.01606 1.274 83.021309 0.676 84.044258 0.082 84.080719 0.549 85.088493 2.631 90.947655 0.095 100.111977 2.678 102.054832 100.0 102.062004 1.896 102.066948 1.209 102.070465 0.887 102.075417 0.386 102.079651 0.211 102.084335 0.126 114.986343 0.113 118.122421 0.135 123.991379 0.185 134.920425 0.103 150.951248 0.148 161.128754 9.437 168.962372 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010139140 PEPMASS=161.128 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=MCE-DRUG NAME=bethanechol [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C[N+](C)(C)C)OC(N)=O INCHI=InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 INCHIAUX=NZUPCNDJBJXXRF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139140 SCANS=9416 41.03857 22.948999 41.040676 0.465 41.04163 0.557 42.033817 0.897 43.017891 0.364 44.013081 9.101 44.015289 0.198 44.016388 0.181 44.049454 2.4 45.057251 0.867 45.98719 0.303 46.975105 0.509 46.994972 1.42 47.982952 0.557 48.990757 5.705 50.989914 0.415 54.010109 0.192 55.017914 0.181 58.065029 1.863 59.045242 0.632 59.049038 100.0 59.052559 1.693 59.054356 1.942 59.055988 1.102 59.060036 0.314 59.072823 0.292 60.080688 15.718 60.084095 0.189 61.010559 0.734 62.018402 0.94 62.023571 3.081 62.989738 0.311 63.006351 4.274 63.997658 2.512 64.014175 1.564 64.985619 0.888 65.005432 0.353 65.993416 19.691 65.997421 0.321 66.001755 0.953 67.992638 1.456 67.997635 0.664 70.065002 2.715 70.95771 0.282 72.937012 0.312 77.059685 0.21 79.021111 2.094 81.016884 15.846 81.02552 0.838 82.019997 0.218 83.016098 1.0 83.021263 0.604 84.044258 0.208 84.080719 1.401 85.088493 6.709 90.947655 0.243 100.111938 1.606 102.054878 6.338 118.122452 0.184 134.920227 0.212 END IONS BEGIN IONS TITLE=CCMSLIB00010139141 PEPMASS=161.128 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=MCE-DRUG NAME=bethanechol [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C[N+](C)(C)C)OC(N)=O INCHI=InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 INCHIAUX=NZUPCNDJBJXXRF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139141 SCANS=9417 41.03857 7.066 41.041542 0.128 42.033798 0.122 44.01313 0.682 44.049458 0.248 58.064999 0.629 59.045193 0.41 59.04903 71.850998 59.052582 1.449 59.054348 1.439 59.055946 0.708 59.058079 0.354 60.080681 15.551 60.084152 0.25 60.086185 0.31 61.01054 0.294 62.018341 0.486 62.023712 0.148 63.006336 1.359 63.99757 0.422 64.014168 0.367 65.005585 0.147 65.993431 2.76 66.00206 0.148 67.992638 0.227 67.997681 0.166 79.021088 3.222 80.024483 0.368 81.016869 24.721001 81.025467 1.563 82.020111 0.337 83.016052 1.805 83.021324 1.051 85.088493 0.826 100.111984 4.164 102.054832 100.0 102.061829 1.561 102.067009 1.15 102.070366 0.865 102.075493 0.448 102.084236 0.168 114.986481 0.138 118.122406 0.21 123.991577 0.158 134.920593 0.16 150.951416 0.167 161.128601 1.232 END IONS BEGIN IONS TITLE=CCMSLIB00010139142 PEPMASS=161.128 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=MCE-DRUG NAME=bethanechol [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C[N+](C)(C)C)OC(N)=O INCHI=InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 INCHIAUX=NZUPCNDJBJXXRF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139142 SCANS=9418 41.038532 1.595 44.01342 0.166 58.065067 0.261 59.049011 20.738001 59.052608 0.6 59.054306 0.481 59.055981 0.219 60.08065 12.917 60.084221 0.364 60.08606 0.249 60.087833 0.138 62.018322 0.154 63.006336 0.317 65.993416 0.398 79.021072 2.412 80.024475 0.219 81.016853 17.732 81.025452 1.17 82.020195 0.271 83.016052 1.274 83.021317 0.639 85.088387 0.108 100.111977 2.5 102.054825 100.0 102.062096 1.896 102.06691 1.209 102.070526 0.887 102.075356 0.386 102.079651 0.211 102.084427 0.126 114.986229 0.113 123.991264 0.185 150.951126 0.148 161.128769 9.437 168.962372 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010139143 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=MCE-DRUG NAME=albendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010139143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139143 SCANS=9419 41.03878 0.754 43.029224 4.854 43.054359 0.508 44.013222 3.345 44.979431 0.266 48.005199 0.147 50.015179 8.414 51.022999 1.016 52.018246 0.444 52.030827 3.47 53.026058 0.367 54.046459 0.254 56.964985 0.486 58.517658 0.231 59.990265 0.171 61.010761 0.458 62.015137 0.623 63.022957 2.773 64.018188 0.805 64.030769 0.529 65.026031 0.367 65.038605 0.314 66.046417 0.44 67.041672 1.05 68.013077 0.239 68.025734 0.144 68.979355 0.499 69.00843 3.561 69.987167 0.971 74.015121 5.519 75.022942 0.584 76.018181 0.941 76.030785 14.162 77.026009 18.042 77.03862 0.675 78.033852 0.564 79.02124 0.537 79.029053 0.17 79.041664 2.216 80.04953 0.234 81.987183 0.877 82.982407 0.387 82.995094 0.165 83.990265 0.272 84.9981 0.174 86.015121 0.299 86.035019 2.015 87.022926 0.843 89.038605 5.04 90.033844 0.345 90.046432 3.335 91.041672 0.585 92.036919 5.169 92.979362 0.312 93.987183 1.953 94.028732 0.154 94.041336 0.208 94.982536 0.161 94.995018 0.371 95.036613 0.916 95.04921 1.777 96.002838 2.157 96.044426 0.422 97.010719 0.263 97.052223 0.581 102.046463 59.293999 102.049667 0.592 103.029099 0.777 103.041687 2.3 104.036934 14.096 104.049553 6.921 105.033615 10.912 105.044754 1.436 106.05262 0.171 108.998123 5.191 109.993393 0.474 110.00592 0.337 111.013824 0.203 116.036926 0.412 116.049568 0.97 117.057426 20.256001 119.047859 8.006 119.050468 0.157 119.990311 0.47 120.055695 0.237 120.998116 3.633 121.039719 0.266 122.005943 3.028 123.013763 0.832 127.041893 2.118 130.04007 4.278 131.024124 0.618 131.041992 0.144 131.047882 22.556999 131.050293 0.397 131.05365 0.173 132.055695 0.282 134.047501 0.213 135.001205 0.712 136.009064 9.558 136.993164 0.131 137.016907 0.743 141.022125 0.63 144.044525 0.212 145.052429 3.246 145.923508 0.193 146.034927 0.203 147.001312 0.156 147.042816 2.977 148.009079 0.329 149.016876 0.329 149.712921 0.328 149.716125 0.696 149.718521 0.523 149.720749 0.143 150.024872 0.236 150.0271 0.366 158.035034 1.526 159.028564 0.108 159.03508 0.389 159.042847 55.467999 159.050568 0.43 159.052902 0.177 160.050751 1.118 162.012207 1.149 163.02002 12.843 164.004059 0.368 164.027893 2.504 166.019775 0.265 168.964996 0.593 169.063782 0.366 173.522064 0.23 173.524307 0.345 173.52681 0.317 179.0513 0.49 180.960129 0.169 180.965073 34.188999 186.041336 0.19 186.066849 0.454 190.007217 0.943 190.974213 0.564 190.999741 0.881 191.001846 0.193 191.004776 0.534 191.006882 0.386 191.015076 83.695999 191.025146 0.535 192.009552 0.183 192.012589 0.379 192.014603 0.293 192.022858 58.363998 192.033051 0.447 195.975937 1.058 205.031982 0.344 205.960419 0.448 205.966095 0.575 223.041641 0.545 223.971039 39.071999 234.014984 0.712 234.02623 0.582 234.055893 0.552 234.070023 100.0 234.081161 0.235 234.083893 0.697 234.087326 0.156 234.114136 0.407 234.125122 0.613 247.983124 0.288 248.966492 2.031 265.925903 0.487 265.992828 67.620003 266.025787 0.32 266.096161 62.942001 266.162659 0.474 END IONS BEGIN IONS TITLE=CCMSLIB00010139144 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=MCE-DRUG NAME=albendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010139144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139144 SCANS=9420 41.03878 0.826 43.029224 5.313 43.054359 0.556 44.013252 3.662 56.964985 0.532 61.010761 0.502 69.008461 3.898 79.02124 0.588 86.035019 2.206 89.038857 0.362 95.049271 0.941 102.046593 42.490002 104.049637 2.712 105.033653 11.946 116.049698 0.536 117.057518 22.174999 119.048248 0.445 127.041908 2.319 131.048126 0.92 136.009277 0.732 141.022125 0.689 145.052536 3.553 147.043274 0.574 149.718369 0.573 150.0271 0.401 159.043091 41.842999 160.051025 1.224 163.020294 4.599 164.02803 2.741 168.964951 0.649 169.063782 0.401 173.523438 0.328 173.526947 0.347 179.0513 0.537 180.965179 37.426998 186.066849 0.496 190.007278 0.846 190.974213 0.617 190.999741 0.965 191.015259 91.623001 192.023056 42.324001 195.975952 1.159 205.031982 0.377 205.960419 0.491 205.966095 0.629 223.041809 0.596 223.97113 42.772999 234.014984 0.779 234.02623 0.637 234.070114 100.0 234.114136 0.446 234.125122 0.671 247.983124 0.315 248.966492 2.224 265.925903 0.533 265.992828 74.024002 266.025787 0.35 266.096161 68.903 266.162659 0.519 END IONS BEGIN IONS TITLE=CCMSLIB00010139145 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=MCE-DRUG NAME=albendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010139145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139145 SCANS=9421 41.038811 0.901 43.02924 5.799 43.054409 0.606 44.01326 3.997 56.96497 0.58 69.008484 4.255 79.021301 0.535 86.035095 1.582 89.038857 0.395 95.049271 1.027 102.0466 46.375 104.049652 2.96 105.033691 13.038 116.049698 0.585 117.057549 24.202 119.048248 0.486 127.041916 2.531 131.048126 1.004 136.009277 0.799 145.052597 3.878 147.043274 0.627 159.043106 45.668999 160.050995 1.336 163.020325 5.02 164.028061 2.992 168.964951 0.708 179.05162 0.586 180.965256 32.868999 186.066757 0.542 190.007416 0.796 190.974213 0.674 190.999741 1.053 191.015305 100.0 192.023132 46.193001 195.976196 0.671 223.971298 13.513 234.070465 19.658001 248.967072 0.408 265.994446 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010139146 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=MCE-DRUG NAME=albendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010139146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139146 SCANS=9422 79.021179 0.655 141.022125 0.836 149.718369 0.695 150.0271 0.487 173.526947 0.421 180.964828 0.504 191.016479 1.029 192.02211 0.541 205.966095 0.763 223.970993 8.422 234.069946 100.0 234.114136 0.541 234.125107 0.803 248.966202 0.551 265.925903 0.647 265.992767 89.805 266.096161 83.592003 266.162659 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010139147 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=MCE-DRUG NAME=albendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 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=3 SPECTRUMID=CCMSLIB00010139147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139147 SCANS=9423 41.038712 0.366 43.02919 2.368 43.054272 0.319 44.013233 1.304 56.965004 0.353 61.010761 0.502 69.008423 2.036 79.02124 0.588 86.034966 2.206 102.046547 11.585 104.049583 0.969 105.033585 7.335 117.057434 8.36 127.041878 0.852 145.052353 1.383 159.04303 11.483 160.051071 0.659 163.019867 0.337 164.027893 0.648 169.063782 0.401 173.523438 0.328 179.050873 0.414 180.965118 37.426998 186.066986 0.326 190.007156 0.846 191.015167 46.640999 192.02298 41.875 195.97583 1.159 205.031982 0.377 205.960419 0.491 223.041809 0.596 223.9711 42.772999 234.014984 0.779 234.02623 0.637 234.07019 100.0 234.125137 0.671 247.983124 0.315 248.966461 2.224 265.993073 10.597 266.025787 0.35 266.095886 0.44 END IONS BEGIN IONS TITLE=CCMSLIB00010139148 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139148 SCANS=9424 41.038631 0.831 42.03392 0.512 43.017948 0.228 50.521759 0.249 51.022984 1.802 53.038635 0.448 54.033878 0.526 55.017872 18.139 56.049454 19.417 57.066818 0.403 57.069859 13.088 62.018368 0.567 65.038589 0.704 67.054222 1.78 74.05999 34.062 74.0644 0.568 76.927727 0.485 77.038574 2.593 79.021179 0.918 79.05423 2.053 80.049484 0.371 89.038605 0.669 90.04641 0.506 91.054237 3.439 92.0495 0.647 93.057327 1.868 93.90155 0.249 94.06514 5.9 95.049149 3.287 103.054237 2.726 104.049484 0.786 104.062065 0.232 105.033524 0.437 105.044777 0.431 105.069901 3.056 106.065132 1.625 108.080757 0.48 110.060074 0.641 115.05426 5.317 116.049477 1.221 117.05732 7.49 117.059868 0.198 117.069893 0.713 118.065163 4.845 118.067619 0.206 119.04924 0.268 119.072945 0.747 120.080833 1.796 121.064728 0.211 122.060051 20.267 128.0495 0.483 128.062119 1.286 129.069901 1.372 130.065216 3.316 131.049179 1.108 131.073029 3.701 132.056976 0.43 132.080826 6.735 133.052261 0.734 133.064804 0.716 134.060074 8.268 136.075729 2.075 141.057358 0.224 142.065201 0.698 143.049179 0.266 143.073013 0.21 144.044418 0.183 144.080811 1.483 145.052368 0.199 145.064697 0.325 145.088669 0.532 146.060135 4.26 146.096481 4.214 147.067947 1.135 148.039429 0.205 148.075775 7.01 149.704514 0.36 149.708359 0.44 149.711121 0.573 149.714035 0.579 149.71611 0.94 149.723267 0.487 149.730072 0.284 154.977951 0.954 156.080719 0.435 158.060196 0.689 159.068008 1.269 160.059921 0.546 160.075806 22.546 161.047256 0.724 162.055161 2.136 164.07074 22.761 171.91539 0.196 172.075882 0.378 172.952499 0.459 172.988724 0.552 173.083771 0.222 173.521301 0.377 173.524551 0.484 173.52594 0.392 173.529114 0.39 173.912949 0.423 174.055283 0.496 174.091553 22.622999 176.070862 6.672 184.075958 0.376 187.063049 0.694 189.92627 0.347 190.086456 16.893 191.923141 0.823 200.07077 0.492 202.075409 0.636 202.077438 0.448 202.086456 100.0 202.095062 0.457 202.097595 0.682 202.100647 0.355 202.108353 0.428 214.981857 1.115 220.097153 0.921 232.99231 0.896 237.068008 0.459 237.123764 76.333 293.186646 14.522 END IONS BEGIN IONS TITLE=CCMSLIB00010139149 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139149 SCANS=9425 41.038616 1.089 55.017815 8.394 56.049446 25.438 57.066818 0.528 57.069859 17.146 62.018311 0.742 74.059975 44.623001 74.0644 0.745 76.927727 0.636 79.021179 1.203 118.06517 0.797 120.080887 1.098 122.060074 11.15 130.06546 0.722 132.080811 3.274 134.060089 3.054 136.075668 1.986 146.060165 2.358 146.096497 1.716 148.075806 4.708 149.708359 0.576 149.722763 0.625 154.977951 1.25 158.060333 0.902 160.059921 0.715 160.075851 9.84 161.047333 0.948 162.055283 2.762 164.07074 14.662 172.952499 0.602 172.988724 0.723 173.521301 0.494 173.52594 0.513 173.529114 0.511 173.912949 0.554 174.09169 10.897 176.070953 3.998 189.92627 0.455 190.086517 7.526 191.923141 1.078 202.086578 47.233002 202.108353 0.56 214.981857 1.461 220.097153 1.207 232.99231 1.174 237.068008 0.601 237.123764 100.0 293.186646 19.025 END IONS BEGIN IONS TITLE=CCMSLIB00010139150 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139150 SCANS=9426 41.038616 4.266 55.017811 32.879002 56.049427 99.639999 57.069832 67.161003 62.018311 2.907 74.059929 100.0 74.064636 2.181 76.927727 2.491 79.021072 3.577 118.06517 3.122 120.080887 4.303 122.060074 43.674999 130.06546 2.829 132.080811 12.825 134.060089 11.961 136.075668 7.779 146.060165 9.235 146.096497 6.721 148.075775 18.440001 154.977936 4.896 158.060333 3.533 160.075882 38.544998 161.047333 3.715 162.055283 10.819 164.070786 42.422001 172.952866 2.357 172.988708 2.83 174.091705 42.681999 176.070984 10.504 190.086609 24.125 202.086731 25.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010139151 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139151 SCANS=9427 41.038612 0.788 55.01786 0.793 56.049473 18.636 57.066818 1.027 57.069866 22.174999 74.059982 86.888 74.064224 1.45 79.021255 2.006 122.060158 0.716 148.076096 0.798 154.977982 2.123 160.060516 1.13 160.075562 1.732 164.070694 28.549 172.952118 1.14 172.988739 1.108 173.52594 0.999 173.529114 0.994 173.912949 1.078 174.091568 4.816 176.070847 7.785 189.92627 0.886 190.08638 14.654 191.923019 2.099 202.086517 91.972 214.982483 1.142 220.097153 2.349 232.992935 0.829 237.123657 100.0 293.186646 2.85 END IONS BEGIN IONS TITLE=CCMSLIB00010139152 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139152 SCANS=9428 56.049568 2.707 57.069916 4.96 74.060028 16.955 79.021187 1.203 149.708359 0.576 149.722763 0.625 160.059448 0.715 164.070801 3.757 173.521301 0.494 176.071152 1.412 190.0867 2.09 191.923309 0.789 202.086655 17.677999 202.108353 0.56 214.981613 1.461 220.097153 0.78 232.992081 1.174 237.068008 0.601 237.123825 100.0 293.186646 19.025 END IONS BEGIN IONS TITLE=CCMSLIB00010139153 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139153 SCANS=9429 41.038616 4.266 55.017818 32.879002 56.049438 99.639999 57.069843 67.161003 62.018311 2.907 74.059944 100.0 74.064636 2.181 76.927727 2.491 79.021072 3.577 118.06517 3.122 120.080887 4.303 122.060097 43.674999 130.06546 2.829 132.080826 12.825 134.06012 11.961 136.075668 7.779 146.060226 9.235 146.096497 6.721 148.07579 18.440001 154.978134 4.896 158.060333 3.533 160.075897 38.544998 161.047333 3.715 162.055267 10.819 164.070786 42.422001 172.988708 2.83 174.091721 42.681999 176.071045 10.504 190.086639 24.125 202.086777 25.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010139154 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139154 SCANS=9430 41.038612 0.788 55.01786 0.793 56.049526 18.636 57.066818 1.027 57.069916 22.174999 74.060036 86.888 74.064224 1.45 79.021255 2.006 122.060158 0.716 148.076096 0.798 154.978256 2.123 160.075562 1.732 164.070724 28.549 172.989182 0.712 173.52594 0.999 173.912949 1.078 174.091614 4.816 176.070923 7.785 189.92627 0.886 190.086395 14.654 191.922989 2.099 202.086502 91.972 214.982483 1.142 220.097153 2.349 232.992935 0.829 237.123627 100.0 293.186646 2.85 END IONS BEGIN IONS TITLE=CCMSLIB00010139155 PEPMASS=293.186 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=MCE-DRUG NAME=CARTEOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139155 SCANS=9431 56.049583 2.707 57.069981 4.96 74.06012 16.955 79.021355 1.203 164.070862 3.757 176.071152 1.412 190.0867 2.09 191.923309 0.789 202.086731 17.677999 202.108353 0.56 214.981613 1.461 220.097153 0.78 237.068008 0.601 237.12384 100.0 293.186646 19.025 END IONS BEGIN IONS TITLE=CCMSLIB00010139156 PEPMASS=374.163 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=MCE-DRUG NAME=Clebopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139156 SCANS=9432 41.038692 0.085 41.572533 0.197 42.033951 0.113 44.01318 0.106 46.004482 0.26 50.015167 0.101 51.023014 3.026 52.018269 2.336 53.026089 0.079 54.01009 0.066 54.033901 0.933 55.017914 0.169 55.054298 0.497 56.04948 0.781 61.010498 0.297 62.015148 0.377 63.022976 8.175 64.018219 2.659 65.038597 1.68 66.046455 0.253 67.054298 0.096 68.01313 0.079 69.069931 0.057 72.984001 1.072 75.022957 0.197 76.018257 0.107 78.033867 24.67 78.036079 0.31 79.054199 0.057 80.049522 0.665 81.033562 0.394 82.028786 0.758 82.065094 0.682 84.080795 1.287 86.999847 0.066 87.994896 0.446 90.033875 10.728 90.03643 0.145 91.041695 0.826 91.054184 13.973 91.061104 0.166 91.067551 0.167 92.049515 1.079 93.033554 0.13 93.057343 4.685 95.049248 0.077 98.99968 4.379 99.994911 0.214 101.015327 0.145 106.028809 0.587 106.065201 0.082 108.044434 2.57 109.052376 0.096 110.06012 0.173 110.999718 0.27 111.994949 0.073 112.996719 0.078 113.002747 33.115002 113.005661 0.256 113.010086 0.102 113.015289 0.107 114.010574 0.085 115.989754 0.101 120.044502 0.589 120.080856 0.172 121.052338 0.166 124.039406 0.163 126.01059 5.866 127.018372 0.125 127.086739 1.691 127.989754 0.066 128.026215 2.809 138.994614 0.165 140.991135 0.202 140.997711 30.142 141.004089 0.206 144.02121 3.73 149.715912 0.311 149.718079 0.08 154.005524 3.424 154.029266 0.061 156.021133 1.106 168.992737 5.456 170.036743 0.204 172.113358 0.134 173.521881 0.175 173.524811 0.181 173.528122 0.176 174.128143 2.77 183.967087 0.129 183.977798 0.516 183.985611 0.428 183.998291 0.095 184.001114 0.104 184.003738 0.293 184.006393 0.595 184.008545 0.346 184.016281 100.0 184.023834 0.61 184.028793 0.163 184.031494 0.139 184.046661 0.271 184.05513 0.427 184.066055 0.169 187.003418 4.483 191.154648 0.41 201.043121 0.277 248.084183 0.774 267.090088 1.979 295.95575 0.172 374.163452 9.292 END IONS BEGIN IONS TITLE=CCMSLIB00010139157 PEPMASS=374.163 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=MCE-DRUG NAME=Clebopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139157 SCANS=9433 41.572533 0.299 46.002666 0.197 46.004997 0.231 56.049282 0.382 61.010498 0.45 65.038406 0.676 82.065079 1.035 84.080795 1.354 90.033714 0.55 91.0541 21.194 91.061104 0.252 91.067551 0.254 92.049355 0.317 93.057106 1.452 108.044106 0.436 113.002571 0.216 120.044502 0.323 120.080856 0.262 126.010429 0.984 127.0868 2.565 128.026108 1.727 140.997635 4.144 144.02121 2.723 154.005417 1.142 156.021072 1.258 168.992722 0.453 170.036743 0.31 172.113358 0.204 173.521881 0.265 173.528122 0.268 174.128235 4.201 183.967087 0.195 183.977798 0.783 183.985611 0.65 184.016342 100.0 184.046661 0.411 184.05513 0.647 184.066055 0.256 187.003525 2.646 191.154648 0.622 201.043121 0.42 248.084183 1.174 267.090424 1.919 295.95575 0.261 374.163452 14.093 END IONS BEGIN IONS TITLE=CCMSLIB00010139158 PEPMASS=374.163 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=MCE-DRUG NAME=Clebopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139158 SCANS=9434 46.002548 0.21 46.004997 0.249 56.049282 0.411 61.010498 0.484 65.038406 0.728 82.064888 1.114 84.080521 0.837 90.033714 0.592 91.054031 22.813 91.061104 0.272 91.067551 0.273 92.049355 0.341 93.057106 1.562 108.044106 0.47 113.002571 0.233 120.044502 0.348 126.010429 1.059 128.026108 1.859 140.997635 4.461 144.02121 2.931 154.005417 1.229 156.021072 1.354 168.992722 0.488 173.528122 0.288 174.128189 0.743 183.977707 0.685 183.985596 0.597 184.016281 100.0 184.046432 0.443 184.054977 0.697 184.066055 0.276 187.003525 2.848 END IONS BEGIN IONS TITLE=CCMSLIB00010139159 PEPMASS=374.163 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=MCE-DRUG NAME=Clebopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139159 SCANS=9435 46.002781 0.197 82.065239 0.887 84.08094 1.354 91.05442 3.978 120.080856 0.262 127.086891 2.565 170.036758 0.31 172.113358 0.204 174.128311 4.201 183.967087 0.195 183.977966 0.783 183.985626 0.65 184.016434 100.0 184.046906 0.41 184.055237 0.643 191.154694 0.622 201.042969 0.42 248.084274 1.174 267.090424 1.919 295.956146 0.256 374.163818 2.858 END IONS BEGIN IONS TITLE=CCMSLIB00010139160 PEPMASS=374.163 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=MCE-DRUG NAME=Clebopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139160 SCANS=9436 41.572533 0.635 82.065285 0.626 84.080841 0.46 91.054398 1.204 127.086624 2.921 170.036713 0.357 173.521881 0.564 174.128113 4.818 183.977539 0.711 184.016281 100.0 184.055222 0.732 191.154587 0.981 201.043427 0.444 248.083923 0.903 267.090393 1.459 295.955353 0.555 374.163391 29.955 END IONS BEGIN IONS TITLE=CCMSLIB00010139161 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139161 SCANS=9437 41.038677 2.811 42.03392 0.775 44.049561 31.535999 51.02298 1.051 53.013496 0.304 55.054256 2.704 56.04958 0.274 57.069912 40.581001 58.06514 11.503 63.02293 0.995 65.038567 10.245 67.01783 5.674 70.065109 6.348 71.072906 1.532 84.080811 1.459 85.088585 2.193 86.096352 6.443 89.038559 0.219 91.054214 59.870998 91.056793 0.698 98.096497 1.85 100.112045 84.805 100.115097 1.385 100.118156 1.615 100.12352 0.604 100.127502 0.664 115.054283 10.013 116.062096 0.353 117.06987 9.263 128.062042 0.478 134.060379 0.337 139.054367 0.26 140.062103 0.353 141.069992 0.526 149.710083 0.358 149.713394 1.039 149.716156 1.655 149.719391 0.786 149.722717 0.316 152.058502 0.232 152.062195 15.451 153.069946 0.568 154.06514 0.235 165.070114 14.206 166.065262 0.304 166.077896 5.683 167.073242 0.5 167.081436 0.254 167.085754 30.818001 168.080963 0.931 169.064987 0.792 173.512512 0.496 173.520966 1.115 173.523514 1.208 173.525696 1.179 173.527634 1.074 173.531281 0.816 176.034439 0.284 178.077972 0.346 179.085876 0.312 180.080994 2.396 181.088837 0.914 182.096634 1.184 183.104477 0.644 194.060226 0.477 195.116974 0.24 196.075897 0.699 198.091583 0.502 207.068405 0.249 208.076004 2.855 209.084198 1.466 210.091751 2.734 211.099457 1.346 217.061096 0.258 225.078751 0.357 226.086777 3.681 235.063187 0.294 236.070953 0.868 237.078934 0.342 238.074661 0.579 239.082077 0.262 240.102081 0.423 242.081436 0.254 253.07341 0.569 254.081879 2.044 255.079269 0.697 267.089478 0.961 268.097504 1.991 269.10553 4.186 280.133728 0.823 280.188202 0.505 280.206512 100.0 280.221008 0.347 280.224365 0.495 280.242523 0.501 280.27832 0.639 283.072693 1.059 298.095581 1.152 298.21701 16.653 301.082733 0.719 301.094391 0.278 315.097961 16.113001 355.128143 0.57 387.155853 1.89 612.30542 1.162 END IONS BEGIN IONS TITLE=CCMSLIB00010139162 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139162 SCANS=9438 44.0494 4.05 55.054058 0.672 57.069756 8.59 58.064995 8.347 65.038353 0.82 67.017654 0.722 70.064896 1.486 71.072716 0.59 85.088409 0.568 86.096138 3.392 91.054047 22.250999 100.111954 81.272003 100.118156 1.615 100.12352 0.604 100.127502 0.664 115.054123 1.915 117.069733 5.854 152.062225 1.469 165.070145 2.022 167.085785 19.389 173.512512 0.496 173.520966 1.115 173.527634 1.074 173.531281 0.816 209.084579 1.156 210.091888 1.745 211.099411 0.987 226.087112 2.852 238.074905 0.579 253.073318 0.569 254.08226 2.044 255.079269 0.697 267.089722 0.961 268.097839 1.991 269.105957 4.186 280.133728 0.823 280.206573 100.0 280.242523 0.501 280.27832 0.639 283.073212 1.059 298.096191 1.152 298.217163 16.653 301.082733 0.719 315.098053 16.113001 355.128143 0.57 387.155823 1.89 612.30542 1.162 END IONS BEGIN IONS TITLE=CCMSLIB00010139163 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139163 SCANS=9439 44.049374 8.708 55.054058 1.445 57.06974 18.471001 58.064964 17.947001 65.038353 1.764 67.017654 1.552 70.064896 3.195 71.072716 1.268 85.088409 1.221 86.096138 7.293 91.054039 47.845001 100.111885 100.0 100.119041 1.579 100.12352 1.299 115.054123 4.118 117.069733 12.586 152.062225 3.159 165.070145 4.348 167.085785 41.691002 173.527634 2.31 209.084579 2.485 210.091888 3.753 211.099411 2.123 226.087112 6.132 238.074905 1.245 253.073318 1.223 254.08226 4.394 255.079269 1.499 267.089722 2.066 268.097839 4.282 269.105957 9.0 280.208405 1.13 283.073212 2.277 298.096191 2.477 315.09903 3.707 END IONS BEGIN IONS TITLE=CCMSLIB00010139164 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139164 SCANS=9440 44.049606 0.622 57.069916 1.031 58.065155 1.811 91.054535 0.721 100.112 100.0 100.11776 1.987 100.127502 0.817 167.085922 0.789 173.520966 1.372 280.206421 87.957001 280.242523 0.616 280.278442 0.645 298.216919 12.561 301.082733 0.885 315.097839 19.826 355.128143 0.702 387.155975 1.08 END IONS BEGIN IONS TITLE=CCMSLIB00010139165 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139165 SCANS=9441 100.111916 16.362 173.512512 0.496 173.531281 0.816 280.133728 0.823 280.206635 100.0 280.278229 0.639 298.217316 16.653 315.098267 7.648 387.155762 1.89 612.30542 1.162 END IONS BEGIN IONS TITLE=CCMSLIB00010139166 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139166 SCANS=9442 44.049374 8.708 55.054058 1.445 57.069733 18.471001 58.064953 17.947001 65.038353 1.764 67.017654 1.552 70.064896 3.195 71.072716 1.268 85.088409 1.221 86.096138 7.293 91.054024 47.845001 100.11187 100.0 100.119041 1.579 100.12352 1.299 115.054123 4.118 117.069695 12.586 152.062225 3.159 165.070145 4.348 167.0858 41.691002 209.084579 2.485 210.091888 3.753 211.099411 2.123 226.087067 6.132 238.074905 1.245 253.073318 1.223 254.082214 4.394 255.079269 1.499 267.089722 2.066 268.097839 4.282 269.105835 9.0 280.208405 1.13 283.073212 2.277 298.096191 2.477 315.09903 3.707 END IONS BEGIN IONS TITLE=CCMSLIB00010139167 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139167 SCANS=9443 44.049606 0.622 57.069916 1.031 58.065155 1.811 91.054535 0.721 100.112061 100.0 100.11776 1.987 100.127502 0.817 167.085922 0.789 173.520737 1.367 280.20639 87.957001 280.278442 0.645 298.216888 12.561 301.082733 0.885 315.097839 19.826 355.128143 0.702 387.155975 1.08 END IONS BEGIN IONS TITLE=CCMSLIB00010139168 PEPMASS=612.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lercanidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 INCHIAUX=ZDXUKAKRHYTAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139168 SCANS=9444 100.111946 16.362 173.530807 0.745 280.133728 0.823 280.206635 100.0 280.278229 0.639 298.217255 16.653 315.098206 7.648 387.155762 1.89 612.30542 1.162 END IONS BEGIN IONS TITLE=CCMSLIB00010139169 PEPMASS=306.206 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=MCE-DRUG NAME=Capsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139169 SCANS=9445 40.030842 0.595 41.038647 0.73 42.010113 0.069 43.017895 0.273 43.054302 0.242 44.013165 0.486 50.015167 0.512 51.022987 7.265 52.0308 0.111 53.002251 0.524 53.038635 0.403 54.010071 0.081 55.017891 3.074 55.054249 0.806 56.964752 0.245 57.033531 0.05 57.069874 0.427 58.028744 2.206 61.010559 0.152 63.022976 0.104 63.997719 0.088 65.038582 10.915 65.040596 0.108 66.01004 0.105 66.044296 0.04 66.046402 35.554001 66.048447 0.329 66.05146 0.055 67.017891 0.116 67.054192 1.085 68.025665 0.125 69.033524 0.121 69.069809 2.014 70.065109 0.115 71.085487 0.138 72.080734 0.128 74.060043 0.042 76.030739 0.08 77.038589 2.582 79.017845 0.709 79.021118 0.415 79.054199 1.887 81.017006 0.046 81.0336 0.07 81.069832 0.702 82.004921 0.055 82.065117 0.061 83.049149 0.057 83.085472 0.167 84.080742 0.193 86.06002 0.168 91.054222 1.359 93.033531 1.066 93.069809 0.321 94.03759 0.207 94.041328 44.903999 94.044075 0.571 94.046883 0.082 95.049149 1.528 95.085472 0.184 97.064774 0.309 98.060066 0.055 98.096359 0.069 98.975349 0.088 100.075668 0.307 103.054222 0.137 105.033569 0.411 105.044746 0.223 105.069878 1.457 107.049164 0.514 107.085472 0.376 109.064796 0.274 109.101151 1.082 111.080475 0.118 111.116776 0.234 112.075706 0.071 114.091316 0.634 119.085579 0.097 121.02845 0.251 121.101143 0.049 122.030968 0.192 122.03627 31.204 122.038406 0.336 122.041374 0.176 122.044685 0.115 123.116936 0.253 126.091316 0.558 126.127785 0.041 128.106979 0.088 133.101196 1.163 135.044098 0.28 135.116852 0.789 137.034729 0.275 137.040741 0.188 137.04306 0.043 137.04657 0.077 137.050003 0.135 137.053482 0.481 137.059769 100.0 137.062103 1.564 137.065674 0.678 137.070068 0.663 137.074646 0.055 137.078995 0.466 137.084396 0.343 137.091522 0.142 137.098221 0.094 138.127701 0.49 140.106964 0.052 141.0215 0.159 147.116959 0.132 149.715271 0.143 149.717987 0.055 151.111832 0.539 152.070648 0.147 153.127457 1.036 164.143707 0.04 165.127518 0.13 170.154205 2.064 173.523941 0.15 173.528381 0.089 182.154205 6.115 199.053772 0.204 199.555267 0.231 208.058685 0.118 228.928833 0.096 246.94072 0.095 306.207031 1.189 END IONS BEGIN IONS TITLE=CCMSLIB00010139170 PEPMASS=306.206 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=MCE-DRUG NAME=Capsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139170 SCANS=9446 41.038548 0.324 43.017799 0.637 55.017742 0.229 55.05415 0.637 56.964661 0.362 57.069748 0.338 58.028641 0.886 61.010559 0.355 63.997673 0.206 65.038445 0.421 66.04628 0.771 67.054085 0.994 69.069672 2.456 79.021088 0.971 79.054054 1.936 81.069717 1.642 83.085442 0.203 91.0541 1.65 93.06971 0.751 94.041176 6.322 95.049034 0.586 95.08535 0.346 97.064774 0.381 98.975372 0.205 100.07563 0.224 105.033524 0.26 105.069809 0.437 107.049103 0.749 107.085396 0.878 109.064636 0.455 109.101059 0.679 114.091278 0.616 119.085587 0.226 122.036171 19.306999 122.044685 0.269 123.117386 0.185 126.091339 0.758 133.101212 1.532 135.043747 0.273 135.116898 1.022 137.034729 0.643 137.040741 0.439 137.059753 100.0 137.069748 1.55 137.078995 1.09 137.084396 0.803 137.091522 0.332 137.098221 0.22 138.127747 0.217 141.0215 0.373 147.117035 0.309 151.111908 1.014 153.127548 1.864 165.127548 0.304 170.154236 4.826 173.523438 0.35 173.528381 0.207 182.154358 10.444 199.053772 0.478 199.555267 0.541 208.058685 0.275 228.928833 0.223 246.94072 0.222 306.207031 2.78 END IONS BEGIN IONS TITLE=CCMSLIB00010139171 PEPMASS=306.206 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=MCE-DRUG NAME=Capsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139171 SCANS=9447 41.038548 0.352 43.017799 0.693 55.017742 0.249 55.05415 0.692 56.964661 0.394 57.069748 0.367 58.028641 0.963 61.010559 0.386 63.997673 0.224 65.038445 0.458 66.04628 0.838 67.054085 1.081 69.069679 2.67 79.021065 1.019 79.054054 2.104 81.069717 1.784 83.085442 0.221 91.0541 1.793 93.06974 0.816 94.041176 6.872 95.049034 0.637 95.08535 0.376 97.064774 0.415 98.975372 0.223 100.07563 0.244 105.033524 0.283 105.069809 0.475 107.049103 0.814 107.08548 0.955 109.064636 0.495 109.101051 0.605 119.085587 0.246 122.036171 20.987 122.044685 0.293 135.043747 0.297 135.116974 0.438 137.059723 100.0 137.079239 0.809 137.084457 0.805 137.091324 0.247 137.09819 0.239 138.127747 0.235 173.52359 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010139172 PEPMASS=306.206 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=MCE-DRUG NAME=Capsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139172 SCANS=9448 79.021278 0.883 109.101234 0.513 114.091454 0.495 126.091522 0.673 133.101395 1.386 135.117096 0.688 137.034836 0.643 137.040741 0.439 137.059891 100.0 137.084641 0.649 137.092072 0.332 147.117264 0.255 151.112061 1.014 153.127731 1.581 165.127548 0.304 170.154327 4.826 173.528381 0.207 182.154434 10.444 199.053757 0.478 199.555405 0.541 208.058685 0.275 306.207001 2.78 END IONS BEGIN IONS TITLE=CCMSLIB00010139173 PEPMASS=306.206 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=MCE-DRUG NAME=Capsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139173 SCANS=9449 69.06958 0.326 79.020943 1.032 93.069588 0.196 107.085129 0.287 109.100937 0.721 114.091141 0.655 123.117386 0.197 126.091171 0.806 133.101059 1.628 135.11673 1.086 137.034561 0.443 137.059616 100.0 137.069748 1.647 137.078827 1.158 137.084122 0.854 137.091049 0.302 137.098251 0.211 141.0215 0.396 147.116837 0.329 151.111755 1.006 153.127396 1.981 170.154099 3.092 173.523315 0.372 182.154236 5.964 199.053833 0.196 199.554901 0.217 228.928833 0.237 246.94072 0.236 306.207428 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010139174 PEPMASS=327.207 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=MCE-DRUG NAME=(+)-Ajmaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139174 SCANS=9450 41.038631 0.948 41.768177 0.317 42.033875 0.523 50.015163 0.529 51.022964 2.58 53.038601 1.328 54.033863 0.344 55.05423 1.038 56.049458 1.262 62.015079 0.839 63.022919 10.044 65.038559 8.318 66.046371 1.061 67.041611 1.349 67.054199 0.52 68.049431 1.448 74.015083 1.621 75.022911 2.199 76.030739 1.28 77.038544 8.13 78.046364 1.022 79.054176 0.55 80.0494 12.204 81.057259 4.409 81.069817 0.852 82.065048 3.232 86.015076 0.703 87.022903 4.303 88.030731 0.452 89.038544 11.986 90.033859 0.233 90.046371 3.247 91.054222 4.423 92.049416 0.401 93.057251 1.535 93.069809 2.427 94.041229 1.419 94.065094 1.582 95.049126 8.376 95.072906 0.946 98.015091 3.377 99.022903 1.148 100.030716 0.795 101.038559 0.321 102.046387 2.864 103.054207 3.294 104.049438 0.644 105.044678 1.235 108.080688 3.038 109.064713 3.169 109.101151 0.402 110.015121 1.227 110.059975 5.915 110.096344 15.801 111.022903 3.264 113.038544 3.306 114.033791 0.521 114.046387 1.164 115.054199 33.671001 115.058884 0.239 116.049461 1.712 116.062035 5.536 117.057266 4.555 117.06987 1.466 118.065155 0.418 119.049149 0.651 120.080589 0.468 122.01506 1.616 123.022911 1.348 124.030739 0.842 125.038544 0.535 126.046387 2.1 127.041733 0.22 127.054184 0.755 128.049469 2.708 128.062057 0.841 129.044724 0.419 129.057343 2.055 129.069962 0.319 130.065186 0.959 131.072968 1.407 132.057083 0.336 132.080811 0.707 134.015106 0.524 134.059906 0.246 135.022934 1.212 137.038589 1.343 138.046341 0.313 138.091248 0.953 139.054214 25.105 139.056793 0.319 140.049454 12.874 140.05278 0.231 140.062027 4.337 141.057312 1.268 141.069824 0.475 142.06514 11.649 142.077759 0.219 143.072968 53.662998 143.075516 0.551 143.079361 0.284 143.08577 0.296 144.080811 41.522999 144.083405 0.329 144.087372 0.296 145.064804 1.288 145.076065 0.283 145.088608 1.078 146.015121 0.364 146.060059 1.232 146.096359 0.749 147.022964 0.383 148.030716 0.561 149.038605 1.346 149.701721 0.239 149.709183 0.532 149.712875 0.232 149.715775 0.829 149.71759 0.813 149.724426 0.49 149.730255 0.352 150.046417 13.479 150.050034 0.235 151.041656 0.242 151.05426 1.52 152.049469 0.657 152.062073 14.622 152.065872 0.241 153.057297 0.666 153.06987 3.505 154.065125 1.555 155.060364 0.471 156.080887 1.141 157.088699 4.295 158.06015 0.43 158.096497 27.652 159.022934 0.232 159.091919 0.289 161.038589 1.678 162.046448 1.058 163.054276 7.739 164.04953 1.979 164.062103 3.984 165.057404 0.777 165.069977 5.129 166.056808 0.262 166.065201 44.194 166.073349 0.267 166.07782 1.008 167.049225 0.249 167.06105 0.468 167.06517 0.696 167.070038 1.846 167.073029 100.0 167.081284 0.685 167.083664 0.271 167.085754 0.463 168.068314 2.103 168.080887 5.923 169.064865 2.539 169.076141 0.64 169.088837 1.029 170.015137 0.406 170.060059 0.396 170.096542 1.21 173.038712 0.456 173.51947 0.427 173.523544 1.54 173.526505 0.561 174.046539 6.814 174.091873 0.626 175.041794 0.811 175.054337 1.089 176.049606 0.754 176.06218 11.143 177.057419 3.445 177.069977 0.941 178.065262 2.706 178.077728 0.555 179.060593 0.73 179.07309 8.359 180.080917 8.238 181.076187 1.042 181.088715 8.092 182.060516 0.263 182.084 0.95 182.096619 29.444 182.117661 0.568 183.067963 0.71 183.091827 1.525 183.104446 0.885 184.075867 0.224 184.112305 5.237 185.038712 0.713 185.083832 0.265 185.107529 0.923 186.046555 0.738 187.054352 3.394 188.049576 1.59 188.062195 1.264 189.057373 2.297 189.069946 5.717 190.065201 20.84 191.060242 0.359 191.072998 26.499001 192.068268 0.838 192.080887 11.213 193.064911 0.576 193.076111 0.823 193.088745 5.132 194.060059 0.445 194.084244 0.975 194.096558 47.071999 195.067993 0.772 195.091782 2.738 195.10437 16.287001 196.075821 1.055 196.099762 0.261 196.112167 0.672 197.038498 0.395 198.046463 2.389 199.041687 0.247 199.054321 0.795 200.06218 4.891 201.057449 3.713 201.069992 0.954 202.065369 0.877 202.077805 1.32 203.060638 0.295 203.073044 2.766 204.080917 5.32 205.076126 2.216 205.088867 0.472 206.084015 0.785 206.096451 0.457 207.091904 0.443 207.104263 0.309 208.112274 2.145 209.083603 0.457 209.107605 1.32 209.120163 2.47 210.091614 2.975 210.115768 0.364 210.12793 31.105 211.054245 0.249 211.099396 1.418 211.123199 1.996 211.135529 0.265 212.049561 0.645 212.107162 0.678 213.057281 0.666 213.069916 0.807 214.065216 3.551 215.072998 0.538 216.068634 0.27 216.080994 2.755 217.076141 0.37 217.088837 2.77 218.084061 1.062 218.096649 2.781 219.091949 1.174 219.104477 0.338 220.075882 0.21 220.112381 2.949 226.124222 0.429 237.138977 0.596 238.123383 0.542 239.155029 0.895 327.207031 23.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010139175 PEPMASS=327.207 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=MCE-DRUG NAME=(+)-Ajmaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139175 SCANS=9451 56.049412 2.795 79.054146 1.909 80.049255 3.986 81.069817 2.499 82.064941 2.723 93.069794 2.513 108.08062 4.061 109.064644 1.846 110.059853 2.917 110.096252 6.849 120.080589 2.035 130.065247 2.603 132.080811 3.073 138.091248 4.141 144.08075 25.448999 146.096359 3.254 157.088715 3.589 158.096497 26.105 167.072784 2.204 168.081131 2.29 169.089325 2.64 170.096542 5.261 173.51947 1.858 173.523712 6.693 173.527496 2.437 174.091873 2.719 181.088501 1.998 182.096695 9.918 184.112396 4.86 194.096756 6.32 195.104294 2.132 196.112167 2.922 208.112213 2.855 210.128128 8.509 212.107193 2.946 220.112595 3.967 226.124222 1.865 237.138977 2.591 238.123383 2.355 239.155029 3.89 327.207031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139176 PEPMASS=327.207 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=MCE-DRUG NAME=(+)-Ajmaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139176 SCANS=9452 56.049412 10.708 79.054146 7.312 80.049255 15.269 81.069817 9.573 82.064941 10.432 93.069794 9.626 108.08062 15.558 109.064644 7.072 110.059853 11.175 110.096252 26.236 120.080589 7.795 130.065247 9.972 132.080811 11.771 138.091248 15.863 144.08075 97.487999 146.096359 12.466 157.088715 13.75 158.096497 100.0 167.072784 8.442 168.081131 8.773 169.089325 10.113 170.096542 20.153 173.523438 25.641001 173.527496 9.337 174.091873 10.416 181.088501 7.656 182.096695 37.993 184.112396 18.618 194.096756 24.212 195.104294 8.166 196.112167 11.193 208.112213 10.935 210.128128 32.595001 212.107193 11.286 220.112595 15.195 226.124222 7.146 237.138977 9.927 238.123383 9.02 239.155029 14.902 327.207764 24.295 END IONS BEGIN IONS TITLE=CCMSLIB00010139177 PEPMASS=327.207 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=MCE-DRUG NAME=(+)-Ajmaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139177 SCANS=9453 173.51947 1.858 173.524551 2.14 327.20697 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139178 PEPMASS=327.207 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=MCE-DRUG NAME=(+)-Ajmaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139178 SCANS=9454 80.049263 18.705 82.065025 14.046 108.08078 13.356 110.096275 32.226002 130.065353 12.455 138.091248 15.898 144.080704 100.0 157.088989 12.989 158.096512 98.098999 170.096756 19.771 173.523819 44.736 182.096664 46.693001 184.112244 24.464001 194.096527 19.472 210.12822 35.924 220.112289 17.566 239.154312 13.773 327.207916 24.679001 END IONS BEGIN IONS TITLE=CCMSLIB00010139180 PEPMASS=398.198 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=MCE-DRUG NAME=A-443654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1 INCHI=InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 INCHIAUX=YWTBGJGMTBHQTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139180 SCANS=9456 42.033897 0.147 44.013195 0.188 50.015179 0.485 51.022995 6.711 52.018314 0.227 53.002316 0.135 53.038651 1.633 55.017956 0.412 56.524357 0.225 63.022957 0.241 65.038612 0.267 66.033936 0.11 70.028831 0.147 74.015129 0.145 75.022926 0.329 76.018204 0.172 76.030792 0.332 77.038589 22.381001 78.033821 0.108 78.046387 0.287 79.021179 0.263 87.022964 0.164 89.038605 0.176 90.046494 0.142 91.054268 0.69 92.049622 0.15 94.028793 0.718 95.049164 21.862 96.044449 0.2 98.015152 0.144 101.038704 0.134 102.046432 2.021 103.05426 17.941999 103.058342 0.164 104.049507 0.297 104.062103 0.355 105.044769 4.052 112.039398 1.393 113.038597 0.125 115.054306 2.556 116.049599 0.213 116.06208 0.181 117.057304 0.426 117.069908 0.424 118.065025 0.857 119.049225 0.325 122.036171 0.246 125.038605 0.136 126.046448 0.47 127.054283 1.856 128.049561 2.273 128.062088 7.128 129.044739 0.309 129.057373 1.18 129.069885 3.641 130.059402 0.55 130.06517 83.432999 130.070068 0.761 130.072479 0.288 130.08284 0.442 130.087753 0.482 131.049271 0.12 131.060471 0.319 132.068344 0.172 132.080688 3.112 133.052322 0.956 134.06012 0.119 136.039307 0.169 137.038696 0.109 137.059738 2.342 138.046539 0.206 139.054306 0.557 140.049576 0.644 140.062332 0.122 141.057373 0.423 141.069962 1.744 142.052628 0.419 142.065247 0.327 142.077789 0.316 143.073044 1.448 143.085587 0.449 144.080887 0.971 145.052322 0.142 145.064896 2.813 145.076172 0.145 146.060165 0.563 149.71434 0.468 149.716431 0.51 150.046417 0.181 151.054382 0.189 152.062119 3.489 153.057449 0.301 153.069931 1.151 154.065186 17.096001 155.049316 0.222 155.06044 1.658 155.073029 2.75 156.068298 1.574 156.080856 6.464 157.052338 0.256 157.076172 1.125 158.060181 2.028 159.067764 0.118 163.054413 0.458 164.049698 0.492 164.062027 0.159 165.057556 0.175 165.070038 0.754 166.065338 0.747 166.077835 0.152 167.060562 0.141 167.073166 0.573 167.085648 0.416 168.068817 0.139 168.080994 1.457 169.064957 0.378 169.076111 1.498 169.088791 1.212 170.060242 0.308 170.083984 0.266 170.096695 0.441 171.068039 0.127 171.091904 0.528 172.075745 0.203 173.107574 5.14 173.521851 0.219 173.524048 0.373 173.529343 0.314 178.065338 0.881 178.077972 0.243 179.060745 0.199 179.073151 0.437 180.068375 0.202 180.080917 0.489 181.076279 0.457 181.088974 0.151 182.060303 3.096 182.084015 0.134 183.055771 0.139 183.068115 31.392 183.078568 0.376 183.091415 0.389 184.063354 0.944 185.071167 2.656 190.065109 0.206 191.073196 0.121 192.068604 0.102 192.080872 0.339 193.088882 0.488 194.096634 0.167 195.091888 0.35 196.075867 1.917 196.087418 0.147 197.083725 0.436 197.095001 0.207 198.079376 0.355 198.091568 18.573 198.102646 1.022 199.086807 0.272 205.076294 0.149 207.068161 2.291 207.079224 0.218 208.063446 0.137 208.075989 0.349 208.087204 0.288 209.071198 1.077 209.083786 0.244 209.095001 0.288 210.10289 1.223 211.074417 0.521 211.086807 0.372 220.076157 0.145 221.094894 0.135 222.091644 1.358 222.10257 1.761 224.081848 0.138 224.107224 0.638 225.090317 1.04 226.046051 0.331 226.080826 0.207 226.084656 0.719 226.087112 0.525 226.097794 100.0 226.108215 0.503 226.110977 0.603 226.114517 0.219 226.118195 0.128 226.138336 0.3 226.150558 0.344 227.101151 0.217 235.086792 0.109 238.097916 2.177 250.068008 0.24 250.097794 5.31 251.104782 0.292 252.113434 4.14 264.113678 0.989 267.124573 2.892 353.176605 0.392 381.171082 4.936 398.197083 1.286 END IONS BEGIN IONS TITLE=CCMSLIB00010139181 PEPMASS=398.198 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=MCE-DRUG NAME=A-443654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1 INCHI=InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 INCHIAUX=YWTBGJGMTBHQTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139181 SCANS=9457 79.021179 0.469 103.054146 0.889 117.057121 0.758 118.065025 1.527 122.036171 0.439 128.06189 1.029 129.069824 4.998 130.06514 90.314003 130.08284 0.788 130.087753 0.858 132.080688 5.544 137.059738 4.172 144.080887 1.73 153.069733 0.631 154.06517 0.859 155.072815 0.71 156.080841 7.436 168.080994 0.476 169.07605 2.669 173.107574 9.157 173.529343 0.559 180.080734 0.431 181.076401 0.796 183.0681 8.879 183.091156 0.693 185.071121 1.727 195.09201 0.528 198.091614 10.365 207.06868 0.653 209.071198 1.429 210.10289 2.179 222.102402 3.137 225.090332 1.853 226.046051 0.589 226.097839 100.0 226.138336 0.534 226.150558 0.613 238.097916 3.878 250.068008 0.428 250.097824 9.46 251.104782 0.519 252.11348 7.376 264.113678 1.762 267.124573 5.152 353.176605 0.699 381.171082 8.792 398.197083 2.292 END IONS BEGIN IONS TITLE=CCMSLIB00010139182 PEPMASS=398.198 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=MCE-DRUG NAME=A-443654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1 INCHI=InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 INCHIAUX=YWTBGJGMTBHQTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139182 SCANS=9458 79.021118 0.451 103.054146 0.985 117.057121 0.84 118.065071 1.691 122.036171 0.486 128.06189 1.14 129.069809 5.534 130.065048 100.0 130.08284 0.872 130.087738 0.95 132.080643 6.139 137.059692 4.619 144.08078 1.916 153.069733 0.698 154.06517 0.951 155.072815 0.786 156.080765 4.554 168.080994 0.527 169.07605 2.955 173.528656 0.619 180.080734 0.477 181.076401 0.882 183.0681 9.831 183.091156 0.768 185.071121 1.912 195.09201 0.584 198.091614 11.477 207.06868 0.723 209.071198 1.582 210.10289 2.413 222.102325 3.474 225.090332 2.052 226.046341 0.488 226.097916 96.643997 238.097839 2.08 250.097885 6.517 252.113632 4.055 264.11377 0.74 267.124237 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010139183 PEPMASS=398.198 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=MCE-DRUG NAME=A-443654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1 INCHI=InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 INCHIAUX=YWTBGJGMTBHQTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139183 SCANS=9459 118.064926 0.962 129.069931 0.426 130.065186 85.146004 130.087753 0.649 132.080704 3.742 137.059784 3.409 144.080872 1.001 156.080887 7.436 173.10762 2.089 173.530167 0.474 222.102875 0.533 226.046036 0.589 226.09787 100.0 226.138535 0.459 226.150253 0.613 238.097946 3.878 250.068008 0.428 250.09787 9.46 251.104782 0.519 252.113464 7.376 264.113647 1.762 267.124695 4.555 353.17691 0.699 381.171448 3.445 END IONS BEGIN IONS TITLE=CCMSLIB00010139184 PEPMASS=398.198 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=MCE-DRUG NAME=A-443654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1 INCHI=InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 INCHIAUX=YWTBGJGMTBHQTM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139184 SCANS=9460 79.02124 0.562 118.065063 0.519 130.06517 98.584 130.087784 0.814 132.08075 2.478 137.059738 3.773 144.081284 0.539 156.080856 8.152 173.107559 10.966 226.045822 0.598 226.097733 100.0 226.138168 0.64 226.150864 0.727 238.097977 0.571 250.097565 4.116 252.113403 5.224 267.124512 6.17 353.176178 0.572 381.170929 10.53 398.197083 2.745 END IONS BEGIN IONS TITLE=CCMSLIB00010139185 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139185 SCANS=9461 42.033878 1.004 43.017918 8.833 44.049561 1.118 54.033623 2.53 56.0494 4.457 63.022964 1.315 65.038605 0.976 68.036613 2.134 69.04451 8.857 70.065056 8.047 71.060181 9.04 72.983948 2.298 79.054253 3.372 81.044518 35.522999 82.052338 100.0 82.060692 1.759 83.060143 3.026 84.080536 4.506 86.059853 5.451 88.030731 1.033 89.038597 6.285 91.05423 2.02 95.049156 1.382 96.984016 1.132 98.999603 2.201 103.054222 1.259 106.065163 1.033 107.049019 1.989 112.07563 31.424 115.05426 5.146 117.057335 1.632 117.069908 0.988 118.06514 3.122 120.044304 4.286 120.080643 2.734 122.059967 6.846 122.999649 26.148001 124.0075 1.538 126.994583 1.339 127.050552 1.756 129.010361 0.964 130.065231 1.819 131.049271 1.319 131.073044 2.325 132.056961 1.154 132.080887 0.891 132.960861 0.739 134.060059 7.676 135.06781 21.761999 136.075577 10.156 143.07312 1.186 144.080826 4.728 145.064835 0.792 145.088516 2.295 146.060059 3.235 146.096405 7.612 148.075699 20.742001 149.015305 0.79 149.714355 3.402 149.717346 2.86 149.71994 1.468 150.023041 2.377 156.080688 1.834 157.968567 15.237 158.09671 2.094 158.976379 25.899 159.068054 1.181 160.07576 2.905 163.030975 2.011 163.123108 1.748 167.026215 3.06 167.081696 15.003 169.968643 6.972 172.075897 3.797 172.955811 8.933 172.967102 1.789 173.521393 1.446 173.524048 3.601 173.526718 2.029 173.532669 2.138 174.091599 19.101999 174.971466 1.735 177.102463 28.936001 178.110336 6.771 184.992249 6.604 185.963593 26.667 186.971451 3.742 189.138977 2.553 192.102173 4.285 200.030945 0.901 200.107437 2.334 202.966431 1.717 203.037399 5.032 205.134644 1.769 209.03685 4.009 216.102249 14.354 216.126373 2.147 217.133896 31.851 218.117935 2.066 219.113174 28.993999 220.121078 17.579 221.045166 0.84 234.112885 2.756 235.144562 7.601 238.006592 8.738 244.005661 27.159 247.063583 2.597 249.0401 8.069 255.009155 21.445999 259.145386 2.207 267.009277 6.449 281.02652 1.917 282.031982 2.354 311.03598 1.666 489.147339 5.701 531.156128 46.229 END IONS BEGIN IONS TITLE=CCMSLIB00010139186 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139186 SCANS=9462 54.033623 2.53 56.049297 4.457 68.036613 2.134 69.044472 8.857 70.064888 7.001 71.060097 9.04 81.044487 35.522999 82.052322 100.0 82.060692 1.759 83.060143 3.026 84.080536 4.506 86.059807 5.451 107.048866 1.8 112.075531 31.424 120.044258 4.286 120.080643 2.734 122.059891 5.113 127.050552 1.756 134.060028 5.219 135.06781 21.761999 136.075577 10.156 144.08078 4.728 145.088516 2.295 146.060043 3.235 146.096359 7.612 148.075699 20.742001 156.080688 1.834 158.09671 2.094 158.976273 8.441 160.075714 2.905 163.030975 2.011 163.123108 1.748 167.026306 3.06 167.081696 15.003 169.968643 6.972 172.075882 3.797 172.955872 8.095 173.522873 3.21 173.532669 2.138 174.091644 19.101999 177.102493 28.936001 178.110336 6.771 184.992264 6.604 185.963623 20.266001 186.971252 1.815 189.138977 2.553 192.102173 4.285 200.107437 2.334 203.037399 5.032 205.134644 1.769 209.03685 4.009 216.102219 8.894 216.126541 2.147 217.133911 21.059 219.113342 28.993999 220.121078 17.579 234.112885 2.756 235.144562 7.601 238.006592 8.738 244.005768 27.159 247.063583 2.597 249.040192 8.069 255.009247 21.445999 259.145386 2.207 267.009277 6.449 281.02652 1.917 282.031982 2.354 311.03598 1.666 489.147339 5.701 531.156128 46.229 END IONS BEGIN IONS TITLE=CCMSLIB00010139187 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139187 SCANS=9463 54.033623 2.53 56.049297 4.457 68.036613 2.134 69.044464 8.857 70.064888 7.001 71.060097 9.04 81.044472 35.522999 82.052299 100.0 82.060692 1.759 83.060013 3.026 84.080559 4.135 86.059776 5.451 107.048866 1.8 112.075531 31.424 120.044258 4.286 120.080643 2.734 122.059891 5.113 127.050552 1.756 134.060028 5.219 135.067841 21.761999 136.075623 10.156 144.08075 4.728 145.088516 2.295 146.060043 3.235 146.096359 7.612 148.075699 20.742001 156.080688 1.834 158.09671 2.094 158.976395 8.441 160.075714 2.905 163.030975 2.011 163.123108 1.748 167.026306 3.06 167.08168 15.003 169.968643 6.972 172.076004 3.797 172.955902 8.095 174.091644 19.101999 177.102524 28.936001 178.110474 5.761 184.992355 6.604 185.963684 20.266001 186.971252 1.815 189.139038 2.499 192.102142 4.285 200.107391 2.334 203.037399 5.032 216.102173 4.34 217.133942 7.614 219.113602 9.157 220.121567 2.358 235.144669 2.496 238.006927 5.286 244.005997 8.298 249.04039 5.785 255.009354 13.809 267.009399 6.449 281.02652 1.917 END IONS BEGIN IONS TITLE=CCMSLIB00010139188 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139188 SCANS=9464 84.08049 5.872 173.522873 6.944 249.040329 3.498 531.155884 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139189 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139189 SCANS=9465 69.044487 8.702 71.060097 3.476 81.04454 15.526 82.052345 100.0 83.060356 2.437 84.080544 6.218 86.059845 5.366 112.075531 30.021 135.067764 25.496 136.075424 3.344 144.080856 3.281 148.075714 12.068 158.975922 4.152 167.081726 11.878 172.075729 4.428 172.955795 3.175 173.532669 2.95 174.091644 17.820999 177.102432 24.632 178.110229 9.343 184.992065 4.549 185.963501 12.774 189.138931 3.524 192.102219 2.999 200.107498 2.281 205.134644 2.44 209.03685 5.533 216.102249 12.273 216.126541 2.963 217.133896 29.059999 219.113266 40.009998 220.121017 24.257999 234.112885 3.803 235.144531 10.488 238.006393 12.058 244.005707 37.478001 247.063583 3.584 249.040024 11.134 255.009186 29.594 259.145386 3.045 267.009125 8.695 282.031982 3.248 311.03598 2.299 489.147339 7.867 531.157654 8.805 END IONS BEGIN IONS TITLE=CCMSLIB00010139190 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139190 SCANS=9466 41.038677 0.345 42.033905 0.461 44.049541 1.978 51.022976 0.483 53.038616 1.614 54.033863 0.42 55.017879 0.332 55.054222 2.649 56.049335 6.167 57.013504 0.481 65.038589 0.578 67.041656 0.25 67.054146 2.203 68.049454 0.687 69.06987 0.35 70.065041 3.331 75.004028 0.392 77.038528 0.479 79.054138 1.365 80.049438 1.933 81.013489 0.539 81.044495 1.055 81.057251 0.935 81.06987 0.397 82.052269 3.756 82.065056 2.251 83.055626 0.643 83.072624 1.148 84.080437 51.312 84.086388 1.142 84.089294 1.013 89.026131 0.25 91.05423 0.577 92.025711 0.216 93.057297 0.387 93.06974 0.91 94.065048 1.427 95.049118 1.344 95.07299 0.258 95.085419 2.849 96.044411 0.391 96.080673 3.157 97.05217 0.224 97.101074 0.684 98.096252 1.441 99.004105 0.443 101.019653 0.572 103.054237 0.347 105.013428 0.354 105.044617 0.223 105.069809 1.262 106.021355 0.531 106.065086 0.501 107.072922 0.48 110.016258 0.384 110.096352 3.973 111.080391 0.247 112.075317 1.111 112.111946 11.277 117.02095 6.361 120.080727 0.369 122.096352 19.042999 123.00415 0.237 123.080261 0.703 124.075676 0.994 125.019653 0.714 126.091019 2.086 128.00676 0.251 128.106735 0.73 130.022476 0.247 131.999435 0.292 134.015167 0.255 135.011505 1.425 137.107193 1.74 138.091293 0.296 138.115097 0.665 139.099045 1.132 139.12291 10.039 140.106888 12.065 148.075485 0.638 149.019745 1.29 149.704025 0.253 149.706482 0.346 149.712738 0.629 149.71579 1.182 149.718658 0.799 149.720428 0.53 149.728668 0.33 150.014893 0.437 150.027603 1.568 151.041687 0.25 154.02124 0.487 155.029083 0.567 157.032288 0.631 157.133392 3.602 164.043289 0.376 169.032364 0.272 171.047958 1.522 172.032028 0.368 173.019882 4.627 173.517273 0.513 173.521286 0.406 173.523972 1.059 173.526672 0.556 173.531006 0.896 173.534592 0.445 174.015137 0.506 174.02771 7.523 175.035538 1.466 175.042999 0.357 177.102844 0.527 180.024475 2.011 181.032364 7.379 182.040146 4.009 185.027252 0.321 185.963104 0.513 186.967117 0.514 192.038193 1.492 193.026123 0.366 198.035126 0.354 199.022919 0.401 199.042938 2.589 200.030746 25.736 201.038574 20.472 202.046387 1.521 205.033615 0.518 219.049271 6.577 220.037155 2.965 221.044907 19.121 229.033585 8.188 247.044113 1.922 248.979736 0.479 249.02446 0.581 249.039795 100.0 249.055145 0.694 250.047668 1.437 375.945343 1.339 514.059143 0.641 532.071411 1.507 532.160217 1.43 END IONS BEGIN IONS TITLE=CCMSLIB00010139191 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139191 SCANS=9467 55.054024 1.769 56.049271 9.101 67.053886 2.075 70.064781 1.765 79.05381 0.964 80.049339 0.855 81.04438 1.557 82.052269 5.542 82.064835 1.652 83.055626 0.95 83.072624 1.694 84.080429 75.721001 84.086388 1.686 84.089294 1.495 93.069527 1.343 94.064812 1.285 95.085228 3.903 96.080353 1.619 97.100967 1.009 98.096176 2.126 105.069588 0.862 110.096123 5.49 112.075249 1.639 112.111778 10.006 122.096176 13.307 123.080101 1.038 126.091019 3.079 128.106735 1.077 137.107117 2.568 138.115067 0.982 139.098999 1.671 139.122726 7.33 140.106766 17.804001 148.075485 0.941 157.133392 5.316 173.517273 0.758 173.523651 1.461 173.531006 1.322 173.534592 0.656 177.102844 0.777 185.963104 0.757 186.967117 0.758 201.038361 0.961 221.044983 2.771 229.033295 1.413 248.979736 0.707 249.039871 100.0 250.047882 0.737 375.945343 1.976 514.059143 0.946 532.071411 2.223 532.160217 2.11 END IONS BEGIN IONS TITLE=CCMSLIB00010139192 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139192 SCANS=9468 55.05402 1.769 56.049255 9.101 67.053886 2.075 70.064796 1.765 79.05381 0.964 80.049339 0.855 81.04438 1.557 82.052261 5.542 82.064835 1.652 83.055626 0.95 84.080437 58.073002 84.086342 1.286 84.08934 1.118 93.069534 1.343 94.064812 1.285 95.085175 1.924 96.080284 1.455 98.096016 0.831 105.06971 0.849 110.096123 5.49 112.075249 1.639 122.096115 6.223 139.122726 1.886 140.106766 2.28 148.075485 0.941 157.133408 3.305 173.523651 1.461 177.102844 0.777 185.963104 0.757 186.967117 0.758 201.038361 0.961 221.044983 2.771 229.033295 1.413 248.979736 0.707 249.039871 100.0 250.047836 0.714 END IONS BEGIN IONS TITLE=CCMSLIB00010139193 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139193 SCANS=9469 55.054024 1.716 56.049316 2.525 70.064751 1.402 82.064827 1.386 83.072617 2.237 84.080421 100.0 84.086403 2.226 84.089287 1.975 93.069519 1.363 95.085243 5.154 96.080421 2.138 97.100861 1.333 98.096169 2.807 105.069466 1.138 110.096115 7.24 112.111763 13.215 122.096169 17.573999 123.080101 1.371 126.09108 4.066 128.106567 1.422 137.107056 3.392 138.114868 1.216 139.098831 1.72 139.122757 9.681 140.106735 19.039 157.133408 7.02 173.517273 1.001 173.534592 0.867 249.039871 91.143997 250.047928 0.974 375.945343 2.609 532.1604 2.786 END IONS BEGIN IONS TITLE=CCMSLIB00010139194 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139194 SCANS=9470 56.049339 1.875 83.072632 2.382 84.080437 100.0 84.086433 2.211 84.089264 2.081 95.085251 4.154 97.10112 1.668 98.096275 3.661 110.096146 6.405 112.111794 16.118 122.096169 19.987 126.090927 4.642 128.106995 1.738 137.107224 3.587 138.11525 2.404 139.099121 4.092 139.12262 5.91 140.106796 43.594002 157.133316 7.041 173.530701 3.238 249.039871 43.948002 514.059143 2.316 532.071411 5.444 532.159851 2.988 END IONS BEGIN IONS TITLE=CCMSLIB00010139195 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139195 SCANS=9471 82.052315 8.575 84.080437 95.011002 122.096664 7.817 173.531433 7.959 249.039917 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139196 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139196 SCANS=9472 55.05402 1.769 56.049244 9.101 67.053886 2.075 70.064796 1.765 79.05381 0.964 80.049339 0.855 81.04438 1.557 82.052246 5.542 82.064835 1.652 83.055626 0.95 84.080429 58.073002 84.086342 1.286 84.08934 1.118 93.069534 1.343 94.064812 1.285 95.085175 1.924 96.080284 1.455 98.096016 0.831 105.06971 0.849 110.096123 5.49 112.075249 1.639 122.096115 6.223 139.122726 1.886 140.106766 2.28 148.075485 0.941 157.133408 3.305 173.52269 0.952 177.102844 0.777 185.963104 0.757 186.967117 0.758 201.038361 0.961 221.044983 2.771 229.033295 1.413 248.979736 0.707 249.039856 100.0 250.047836 0.714 END IONS BEGIN IONS TITLE=CCMSLIB00010139197 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139197 SCANS=9473 56.049339 1.875 83.072632 2.382 84.080421 100.0 84.086433 2.211 84.089264 2.081 95.085251 4.154 97.10112 1.668 98.096275 3.661 110.096146 6.405 112.111809 16.118 122.096176 19.987 126.090927 4.642 128.106995 1.738 137.107224 3.587 138.11525 2.404 139.099121 4.092 139.12262 5.91 140.106781 43.594002 157.133316 7.041 173.531113 2.352 249.039841 43.948002 514.059143 2.316 532.071411 5.444 532.159851 2.988 END IONS BEGIN IONS TITLE=CCMSLIB00010139203 PEPMASS=294.218 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=MCE-DRUG NAME=(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 INCHI=InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m0/s1 INCHIAUX=AEHFUSPLVGWEEP-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139203 SCANS=9479 40.525749 0.064 41.038708 0.192 45.028191 0.233 52.018272 0.062 53.038658 0.38 54.03389 1.415 55.041691 0.161 55.054302 20.469 56.049545 4.248 61.010708 0.255 62.018536 0.148 65.038628 0.12 67.041656 0.069 67.054237 0.402 68.036919 0.058 68.04953 0.191 69.044754 1.556 69.050026 0.139 69.069885 1.62 70.065155 2.655 72.044426 0.132 72.937134 0.124 78.046371 0.062 79.021164 0.359 79.054245 0.159 80.049492 2.383 81.041847 0.067 81.044754 32.991001 81.047081 0.266 81.057266 0.135 81.069916 0.191 82.052574 11.378 82.055122 0.103 82.06514 2.058 83.06041 5.279 84.044464 0.085 84.080856 0.27 91.054245 0.85 92.049461 0.065 93.044739 0.14 93.057365 0.716 94.052551 0.263 94.065186 0.282 95.060387 0.443 96.055588 0.164 96.068176 0.076 97.101265 1.495 98.060081 0.339 99.055473 0.292 99.067909 0.218 100.075737 1.544 105.044708 0.145 105.057213 0.115 106.052589 0.208 106.065155 0.175 107.060425 3.0 108.068268 0.137 108.080841 1.312 109.064857 0.362 109.07608 1.203 112.075737 0.265 117.057343 0.195 118.065193 0.958 118.924934 0.142 119.060387 0.391 120.055649 0.212 120.068329 0.253 121.063484 0.093 121.076088 0.237 121.94371 0.062 122.083908 0.085 123.091736 1.462 124.075684 0.064 125.071007 1.484 132.068207 0.145 133.076065 0.365 133.948349 0.273 134.071365 1.458 135.055374 0.139 135.091766 6.655 135.094193 0.088 136.075821 1.613 137.07106 1.389 140.95517 0.108 145.076126 0.995 146.071289 0.094 147.079178 0.085 149.715851 0.271 149.717896 0.106 151.958923 0.176 151.970169 0.069 152.118362 0.23 153.102448 0.775 155.978592 0.148 160.087097 2.309 162.094727 0.097 162.102692 22.768 162.106781 0.077 162.110672 0.189 162.112946 0.059 163.086761 0.498 173.520798 0.17 173.523712 0.161 173.525848 0.1 177.138794 0.153 178.14679 0.07 180.07663 0.19 180.096054 0.159 180.098526 0.153 180.101135 0.271 180.104645 0.703 180.105957 0.208 180.113312 100.0 180.12265 0.814 180.125229 0.257 180.128021 0.187 180.130295 0.09 180.133194 0.097 181.097519 1.36 215.912216 0.306 215.982849 0.169 234.989151 0.142 276.136597 0.396 276.15271 0.415 276.18045 0.748 276.18988 0.117 276.20755 61.296001 276.225281 0.182 276.278381 0.404 276.297607 0.173 277.19223 0.253 294.218079 1.397 END IONS BEGIN IONS TITLE=CCMSLIB00010139204 PEPMASS=294.218 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=MCE-DRUG NAME=(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 INCHI=InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m0/s1 INCHIAUX=AEHFUSPLVGWEEP-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139204 SCANS=9480 53.038734 0.405 55.054329 17.649 56.049587 1.555 61.010723 0.416 62.018536 0.241 69.044807 1.394 69.049568 0.227 69.069893 1.436 70.065186 3.153 79.021164 0.585 80.049522 1.447 81.044807 15.528 82.05262 8.864 82.06514 2.42 83.060455 6.354 84.081017 0.28 94.065239 0.437 95.060371 0.286 97.101303 1.284 99.05555 0.477 100.075798 1.582 107.060486 1.241 108.080948 1.437 109.076126 1.026 118.065308 1.22 119.060242 0.252 121.076218 0.387 123.091805 1.685 125.071114 1.733 133.076172 0.306 134.071533 2.026 135.091858 9.253 136.075897 2.16 137.071121 1.82 145.076263 1.345 152.11853 0.355 153.102448 1.264 160.087204 3.328 162.102844 27.414 163.086884 0.813 173.520798 0.278 180.07663 0.311 180.113449 49.606998 181.097534 2.219 215.912216 0.499 215.982849 0.275 234.989151 0.232 276.136597 0.646 276.15271 0.678 276.18045 1.221 276.207642 100.0 276.278381 0.66 276.297607 0.282 277.19223 0.412 294.218079 2.28 END IONS BEGIN IONS TITLE=CCMSLIB00010139205 PEPMASS=294.218 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=MCE-DRUG NAME=(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 INCHI=InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m0/s1 INCHIAUX=AEHFUSPLVGWEEP-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139205 SCANS=9481 53.038734 0.816 55.054329 35.577999 56.049587 3.134 61.010723 0.839 62.018536 0.486 69.044807 2.809 69.069893 2.895 70.065186 6.355 79.021317 0.521 80.049522 2.918 81.044807 31.302 82.05262 17.868999 82.06514 4.878 83.060455 12.81 84.081017 0.565 94.065239 0.881 95.060371 0.577 97.101303 2.588 99.05555 0.961 100.075798 3.189 107.060486 2.501 108.080948 2.896 109.076126 2.069 118.065308 2.458 119.060242 0.508 121.076218 0.78 123.091805 3.397 125.071114 3.494 133.076172 0.618 134.071533 4.083 135.091858 18.652 136.075897 4.355 137.071121 3.669 145.076263 2.712 152.11853 0.716 153.102448 2.547 160.087204 6.709 162.102844 55.261002 163.086884 1.638 173.520798 0.561 180.07663 0.626 180.11348 100.0 181.097534 4.473 276.206573 0.452 END IONS BEGIN IONS TITLE=CCMSLIB00010139206 PEPMASS=294.218 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=MCE-DRUG NAME=(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 INCHI=InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m0/s1 INCHIAUX=AEHFUSPLVGWEEP-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139206 SCANS=9482 69.049568 0.227 79.021271 0.503 180.113403 4.168 215.91214 0.499 215.982849 0.275 276.136108 0.634 276.152161 0.497 276.207397 100.0 276.278381 0.66 276.297607 0.282 294.218048 2.28 END IONS BEGIN IONS TITLE=CCMSLIB00010139207 PEPMASS=294.218 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=MCE-DRUG NAME=(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 INCHI=InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m0/s1 INCHIAUX=AEHFUSPLVGWEEP-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139207 SCANS=9483 79.021004 0.591 180.113388 14.818 215.912338 0.353 234.989151 0.234 276.137054 0.652 276.153107 0.684 276.18045 1.233 276.207886 100.0 277.19223 0.416 294.218201 0.392 END IONS BEGIN IONS TITLE=CCMSLIB00010139208 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139208 SCANS=9484 42.033909 0.425 51.022976 1.361 53.038616 0.34 62.999611 12.045 63.022938 0.426 65.038567 4.146 75.022919 3.26 77.038551 5.583 78.046379 3.157 79.054214 1.185 80.049507 0.352 83.029167 0.673 89.038559 1.145 90.046364 0.853 91.054214 13.648 92.026245 0.386 92.062042 0.535 93.069855 0.459 95.029205 0.245 95.049118 4.821 101.038559 1.443 102.046394 2.547 103.054207 3.869 104.049454 2.992 104.062012 4.79 105.044708 0.842 105.057297 0.508 105.069855 1.999 106.065117 2.158 109.044815 3.261 111.060425 0.397 113.039703 0.47 115.05423 1.242 116.062012 0.446 117.057297 7.047 117.069893 1.443 118.065117 30.040001 118.067192 0.48 119.049149 1.909 119.07296 18.351999 119.075218 0.245 119.085541 0.605 120.080772 2.519 121.044815 3.434 122.040138 0.415 123.035217 0.245 123.060379 0.998 126.046356 0.373 128.0495 0.434 128.062088 0.575 129.044739 2.426 129.069946 0.684 130.065155 29.497 130.067444 0.32 131.072983 2.464 132.068329 1.213 132.08078 37.852001 133.076035 0.574 133.088638 3.144 134.083893 0.556 134.096481 0.997 136.05571 0.852 137.063583 2.679 138.071381 24.379 138.073944 0.412 140.04953 0.303 141.057251 0.344 142.065216 0.604 143.073013 5.011 144.080811 6.956 145.064819 0.278 145.07608 3.655 145.08876 1.12 146.04007 1.324 146.083893 1.458 146.096481 4.155 147.088318 0.255 147.091721 15.127 149.076141 0.441 149.713364 0.901 149.715988 1.333 149.719543 0.271 154.06517 0.371 155.073074 0.489 156.044449 0.332 156.080933 0.782 157.08873 0.592 158.060196 5.059 158.084015 0.263 158.096512 6.226 159.091751 4.781 160.075867 0.516 160.099579 10.246 160.112183 5.596 161.107468 3.175 164.050735 4.175 166.102814 8.176 167.049759 2.117 168.057602 21.533001 168.061966 0.285 168.080933 0.469 169.065384 0.568 170.096664 1.302 171.068085 1.067 171.104446 0.273 172.07579 0.747 173.107391 0.259 173.51651 0.502 173.523148 1.104 173.525681 0.99 173.527206 0.261 178.041977 1.259 179.049866 14.699 180.057678 2.472 181.065491 5.776 182.061432 0.814 182.073273 5.184 187.123184 0.584 192.057617 1.852 193.065475 10.983 194.073257 4.36 195.068588 0.386 195.081085 3.996 196.076401 5.676 196.088943 0.632 206.073486 2.471 207.044754 1.318 208.089081 0.481 209.084274 0.743 210.092789 17.239 212.108353 7.749 217.04213 0.393 221.060562 1.879 223.100037 16.079 230.050171 7.192 232.065613 0.388 234.068405 0.713 238.087631 2.201 242.050049 8.126 244.03688 0.541 244.051163 0.305 244.065704 36.866001 245.060959 0.402 259.052094 0.516 259.076538 100.0 259.092712 0.582 260.060333 0.278 270.045013 30.240999 481.14621 4.647 498.172607 1.011 END IONS BEGIN IONS TITLE=CCMSLIB00010139209 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139209 SCANS=9485 62.999557 1.402 91.054169 3.682 117.057358 1.791 118.065086 19.374001 119.072922 10.938 120.08075 1.26 123.060303 0.944 130.06514 2.259 131.072891 1.561 132.08078 7.82 133.088684 0.947 137.063675 1.557 138.071396 29.077999 143.072998 3.716 144.080795 4.267 145.076096 1.604 145.089127 0.907 146.096527 2.517 147.091675 4.591 149.71286 1.303 158.060593 0.902 158.096634 5.103 159.091797 2.34 160.099487 5.741 160.112671 0.871 161.107605 1.915 164.050735 6.039 166.10289 3.628 168.057663 18.927999 170.096756 0.897 173.51651 0.727 173.522476 1.598 179.049896 14.923 180.057755 3.363 181.065659 4.356 182.073288 3.198 193.065598 1.9 194.073257 4.553 195.081055 1.574 196.076447 6.096 206.073608 3.188 210.092789 24.937 212.108353 11.209 223.100174 18.865 230.050247 8.34 238.087631 3.184 242.050079 3.761 244.03688 0.783 244.065796 25.715 259.052094 0.746 259.076691 100.0 270.045227 22.635 481.14621 6.722 498.172607 1.462 END IONS BEGIN IONS TITLE=CCMSLIB00010139210 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139210 SCANS=9486 62.999557 4.822 91.054169 12.662 117.057358 6.158 118.065086 66.627998 119.072922 37.616001 120.08075 4.334 123.060303 3.245 130.06514 7.768 131.072891 5.368 132.08078 26.893999 133.088684 3.257 137.063675 5.356 138.071381 100.0 143.072998 12.781 144.080795 14.675 145.076096 5.518 145.089127 3.118 146.096527 8.655 147.091675 15.787 158.060593 3.102 158.096634 17.548 159.091797 8.047 160.099487 19.743 160.112671 2.995 161.107605 6.585 164.050781 20.77 166.102905 12.476 168.057693 65.095001 170.096756 3.085 173.521545 4.66 179.049896 51.321999 180.057755 11.566 181.065659 14.982 182.073288 10.999 193.065598 6.534 194.073212 15.657 195.081055 5.414 196.076447 20.962999 206.073608 10.964 223.100143 64.876999 230.050232 28.681 242.050171 12.934 244.066055 15.368 259.076752 41.598 270.045288 14.107 END IONS BEGIN IONS TITLE=CCMSLIB00010139211 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139211 SCANS=9487 138.071396 12.892 164.050766 5.725 166.102875 3.224 168.057388 1.888 173.51651 0.727 173.523773 1.541 194.073486 0.877 210.09285 24.937 212.108459 11.209 223.100311 3.243 230.050308 8.047 238.08757 2.477 242.049835 1.531 244.03688 0.783 244.065811 25.715 259.052094 0.746 259.076721 100.0 270.045227 22.635 END IONS BEGIN IONS TITLE=CCMSLIB00010139212 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139212 SCANS=9488 138.071548 2.147 149.71286 2.007 164.050369 1.517 173.522018 2.461 210.092667 21.113001 212.108231 14.323 230.050156 7.407 238.087692 4.904 244.065704 27.881001 259.076599 100.0 270.045166 24.325001 481.14621 10.353 498.172607 2.252 END IONS BEGIN IONS TITLE=CCMSLIB00010139213 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139213 SCANS=9489 62.999664 4.822 91.054298 12.662 117.057678 6.158 118.065247 66.627998 119.07309 37.616001 120.08075 4.334 123.060303 3.245 130.065353 7.768 131.072937 5.368 132.080933 26.893999 133.088699 3.257 137.063904 5.356 138.071518 100.0 143.073242 12.781 144.080978 14.675 145.076065 5.518 145.089127 3.118 146.096527 8.655 147.091843 15.787 158.060593 3.102 158.096771 17.548 159.091873 8.047 160.099564 19.743 160.112671 2.995 161.107834 6.585 164.05098 20.77 166.103043 12.476 168.057785 65.095001 170.096802 3.029 173.521545 4.66 179.050064 51.321999 180.0578 11.566 181.065781 14.982 182.073425 10.999 193.065674 6.534 194.073273 15.657 195.081055 5.414 196.076492 20.962999 206.073624 10.964 223.100235 64.876999 230.050201 28.681 242.05011 12.934 244.066116 15.368 259.076752 41.598 270.045471 14.107 END IONS BEGIN IONS TITLE=CCMSLIB00010139214 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139214 SCANS=9490 138.071472 12.892 164.050842 5.725 166.102936 3.224 168.057388 1.888 173.523773 1.541 194.073486 0.877 210.09288 24.937 212.108414 11.209 223.100143 3.243 230.050278 8.047 238.087494 2.477 242.049835 1.531 244.06572 25.715 259.07663 100.0 270.045105 22.635 END IONS BEGIN IONS TITLE=CCMSLIB00010139215 PEPMASS=498.172 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=MCE-DRUG NAME=Melphalan flufenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 INCHIAUX=YQZNKYXGZSVEHI-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139215 SCANS=9491 138.071548 2.147 164.050369 1.517 173.521729 2.461 210.092773 21.113001 212.108337 14.323 230.050064 7.407 238.08783 4.904 244.065704 27.881001 259.07666 100.0 270.045227 24.325001 481.145996 10.353 498.172607 2.252 END IONS BEGIN IONS TITLE=CCMSLIB00010139216 PEPMASS=373.201 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=MCE-DRUG NAME=meprednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 INCHIAUX=PIDANAQULIKBQS-RNUIGHNZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139216 SCANS=9492 41.038464 1.244 43.017715 12.785 51.022964 1.365 53.038609 0.921 55.017601 2.716 55.053944 5.206 57.033051 1.731 61.010323 2.266 63.022942 0.994 65.038551 5.956 67.053841 10.903 69.03318 4.465 69.06945 4.145 71.048798 1.702 74.015076 1.642 75.022896 1.101 76.030739 1.313 77.038567 2.867 78.046387 3.574 79.053925 8.778 81.069458 6.042 83.048775 1.58 87.022896 1.478 89.038536 0.875 91.054131 18.127001 93.06958 12.599 95.049065 6.911 95.085251 16.021 97.064568 4.525 98.015091 1.926 99.022888 1.147 102.046402 3.768 103.054214 5.078 104.062042 4.447 105.044769 1.158 105.069641 14.11 107.049141 7.129 107.085342 17.868 109.064583 7.007 109.100922 8.494 110.015091 0.955 111.022903 1.374 111.08036 2.048 113.038605 0.809 115.054253 7.593 115.075264 4.503 117.069786 5.602 119.085457 18.198 119.99955 0.737 121.007187 0.67 121.06459 19.938999 121.100998 6.306 122.015083 2.876 123.022896 1.371 123.08033 4.599 124.03067 0.68 125.038544 0.838 125.05954 3.136 125.09597 4.722 126.046387 5.128 127.054276 1.171 128.062057 18.476999 129.069748 3.449 131.049194 10.611 131.085434 10.997 132.056992 15.302 133.064713 2.774 133.101089 4.974 135.080383 11.446 137.095978 3.376 139.054321 2.172 141.069885 9.474 142.077927 1.568 143.085571 3.014 144.057007 2.36 145.064804 10.024 145.10112 3.679 146.072571 3.939 147.080444 100.0 147.08725 0.722 149.038696 0.951 149.09613 12.202 149.69165 0.612 149.695175 0.577 149.699036 0.612 149.702698 1.257 149.706558 1.669 149.710526 2.442 149.712921 2.488 149.715805 3.684 149.718521 3.076 149.720322 0.83 149.722382 1.984 149.72644 1.821 149.730453 1.18 149.734131 0.628 149.737701 0.607 149.745193 0.669 150.046463 10.653 151.05426 3.519 151.075409 2.299 151.111755 4.3 152.062088 34.959 153.069855 3.27 153.091003 12.659 155.060303 0.95 155.085648 2.13 157.065002 1.267 157.101212 2.034 158.072571 7.663 159.080627 27.85 160.088364 3.141 161.038651 0.936 161.096191 14.01 163.054382 5.459 163.075714 1.511 164.062149 0.714 165.069824 1.532 165.091125 1.512 167.085831 3.216 167.106827 6.494 169.064926 12.268 169.1017 2.076 170.07283 2.56 171.080582 62.438999 172.08844 2.017 173.096344 17.658001 173.519928 1.8 173.522446 1.644 173.525162 1.843 173.527649 1.593 174.0466 2.198 175.054398 0.59 175.111694 1.697 176.062195 19.166 177.069992 4.192 177.091354 10.163 178.07785 25.299999 179.060577 0.92 179.08577 8.572 179.107254 1.672 181.065247 3.015 181.102005 1.586 182.072662 2.472 183.080902 5.172 184.088852 2.4 185.096451 6.843 187.075729 8.201 187.112045 3.86 189.091583 1.612 191.085983 1.682 192.094208 1.621 193.10173 5.288 195.081024 5.082 195.101883 5.837 196.088715 6.663 197.096497 14.886 197.116669 1.401 198.104294 2.665 199.112305 5.242 203.106689 6.15 205.10202 1.362 207.081741 1.421 208.089203 6.489 209.09668 7.509 210.105026 5.025 211.112244 10.315 212.120331 7.878 213.091507 1.205 213.128067 6.816 215.107208 13.598 221.097168 5.386 222.104965 9.772 223.112579 6.424 224.121033 1.912 225.128052 5.978 227.143921 2.892 233.097107 2.513 234.105438 2.707 235.112778 4.484 236.120834 2.131 237.128052 14.929 239.107635 2.626 239.143585 6.402 241.122833 2.581 246.105331 1.504 247.112839 3.287 248.120667 3.107 249.128372 3.098 251.143524 2.78 252.152252 4.315 253.122757 9.006 253.158615 4.266 255.138748 5.163 261.128296 2.484 262.13681 1.954 263.144012 4.126 264.15097 1.315 265.159882 1.433 266.166351 1.295 267.138611 8.959 275.143799 3.057 277.159943 4.954 278.167603 1.818 279.14035 1.473 279.175262 18.594 281.19043 1.933 289.159515 1.552 291.175323 9.418 295.170776 3.652 297.186493 2.254 301.15979 3.533 307.170471 4.241 309.186127 19.577 311.165497 7.624 319.170563 9.826 325.180908 2.525 327.196625 7.515 337.181 20.483999 355.191315 27.131001 373.202148 23.709999 END IONS BEGIN IONS TITLE=CCMSLIB00010139217 PEPMASS=373.201 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=MCE-DRUG NAME=meprednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 INCHIAUX=PIDANAQULIKBQS-RNUIGHNZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139217 SCANS=9493 41.038464 1.856 43.017651 19.079 55.017509 4.053 55.053944 7.769 57.033051 2.584 61.010323 3.381 67.053818 16.27 69.033127 6.664 69.06945 6.186 71.048798 2.539 79.05381 13.1 81.069458 9.016 83.048775 2.358 91.053864 20.917 93.069542 18.801001 95.048889 7.368 95.085243 23.907 97.064568 6.752 105.069588 21.056 107.048996 2.765 107.085297 26.663 109.06456 10.456 109.100922 12.675 111.08036 3.055 115.054184 2.124 115.075264 6.719 117.069588 5.133 119.08532 27.156 121.064583 29.754999 121.100998 9.41 123.080322 6.863 125.05954 4.68 125.09597 7.047 128.061981 2.901 129.069611 5.147 131.085434 16.410999 132.05687 4.564 133.064713 4.14 133.101089 7.422 135.080383 17.080999 137.095978 5.038 141.069839 6.085 142.077972 2.34 143.085571 4.498 144.056961 3.522 145.064804 14.958 145.101151 5.491 146.072586 5.878 147.080444 100.0 149.096146 18.209 151.075409 3.431 151.111755 6.416 153.069809 2.74 153.091003 18.891001 155.085709 3.178 157.065033 1.891 157.101212 3.035 158.072617 11.436 159.080643 41.558998 160.088364 4.687 161.096207 20.906 163.075714 2.254 165.069687 2.287 165.091125 2.256 167.085831 4.799 167.106827 9.692 169.064957 3.856 169.1017 3.098 170.072891 3.821 171.080673 68.639999 172.08844 3.01 173.09642 26.351 173.51947 2.687 173.527649 2.377 175.111694 2.533 177.091354 15.165 178.078247 2.08 179.085953 7.341 179.107254 2.496 181.065659 4.249 181.102005 2.366 182.072662 3.688 183.080902 7.718 184.088852 3.581 185.096451 10.212 187.075729 12.239 187.112122 5.759 189.091583 2.406 191.085983 2.511 192.094208 2.419 193.10173 7.892 195.081024 7.584 195.101883 8.71 196.08876 9.943 197.096527 22.214001 197.116669 2.09 198.104294 3.977 199.112305 7.823 203.106689 9.177 205.10202 2.032 207.081741 2.12 208.089203 9.684 209.09668 11.206 210.105026 7.499 211.112274 15.393 212.120422 11.756 213.091507 1.799 213.128067 10.172 215.107208 20.292 221.097168 8.038 222.104965 14.582 223.112579 9.587 224.121033 2.854 225.128128 8.921 227.143921 4.315 233.097107 3.75 234.105438 4.039 235.112778 6.692 236.120834 3.179 237.128052 22.278 239.107635 3.919 239.143585 9.554 241.122833 3.851 246.105331 2.244 247.112839 4.905 248.120667 4.637 249.128372 4.623 251.143661 4.148 252.152252 6.439 253.122757 13.439 253.158615 6.366 255.138748 7.704 261.128296 3.707 262.13681 2.915 263.144012 6.158 264.15097 1.962 265.159882 2.139 267.138611 13.369 275.143799 4.561 277.159943 7.392 278.167603 2.713 279.14035 2.198 279.175262 27.747 281.19043 2.884 289.159515 2.316 291.175323 14.055 295.170776 5.45 297.186493 3.364 301.15979 5.272 307.170471 6.329 309.186127 29.214001 311.165497 11.377 319.170563 14.663 325.180908 3.767 327.196625 11.214 337.181 30.568001 355.191315 40.487 373.202148 35.382 END IONS BEGIN IONS TITLE=CCMSLIB00010139218 PEPMASS=373.201 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=MCE-DRUG NAME=meprednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 INCHIAUX=PIDANAQULIKBQS-RNUIGHNZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139218 SCANS=9494 41.038464 1.856 43.017597 19.079 55.017509 4.053 55.053944 7.769 57.033051 2.584 61.010323 3.381 67.053818 16.27 69.033127 6.664 69.06945 6.186 71.048798 2.539 79.05381 13.1 81.069458 9.016 83.048775 2.358 91.053864 20.917 93.069542 18.801001 95.04879 7.368 95.085197 23.907 97.064468 6.752 105.069588 21.056 107.048996 2.765 107.085236 26.663 109.064476 10.456 109.100922 12.675 111.080376 3.055 115.054184 2.124 117.069588 5.133 119.085289 27.156 121.06456 29.754999 121.10099 9.41 123.080345 6.863 125.059608 4.68 125.095703 2.07 128.061981 2.901 129.069611 5.147 131.085434 16.410999 132.05687 4.564 133.064713 4.14 133.101212 7.422 135.080368 17.080999 137.095642 2.654 141.069839 6.085 142.077972 2.34 143.085571 4.498 144.056961 3.522 145.064804 14.958 145.101151 5.491 146.072586 5.878 147.08046 100.0 149.096329 6.69 153.069809 2.74 155.085709 3.178 157.065033 1.891 157.101212 3.035 158.072617 11.436 159.080643 41.558998 160.088364 4.687 161.096252 16.283001 163.07576 1.916 165.069687 2.287 167.085831 4.799 169.064957 3.856 169.1017 3.098 170.072891 3.821 171.08075 68.639999 172.08844 3.01 173.096466 26.351 175.111435 1.904 178.078247 2.08 179.085953 7.341 181.065659 4.249 181.102005 2.366 182.072662 3.688 183.080902 7.718 184.088852 3.581 185.096542 10.212 187.075668 5.59 187.112427 4.144 189.091919 1.953 191.085983 2.511 192.094208 2.419 193.10173 7.892 195.081024 7.584 196.08876 9.943 197.096603 22.214001 198.104294 3.977 199.112518 5.71 205.10202 2.032 207.081741 2.12 208.089203 9.684 209.097 11.206 210.105026 7.499 211.112381 12.702 212.120422 11.756 213.128281 6.262 215.107681 8.539 221.097168 8.038 222.104965 14.582 223.112885 9.587 224.121033 2.854 225.128922 3.697 227.143768 1.875 233.097107 3.75 234.105438 4.039 235.11293 6.692 236.120834 3.179 237.128479 9.333 239.144257 2.248 246.105331 2.244 247.112839 4.905 248.120667 4.637 249.128891 4.623 251.14505 1.867 252.152252 6.439 261.128357 3.707 262.13681 2.915 263.144806 6.158 264.15097 1.962 END IONS BEGIN IONS TITLE=CCMSLIB00010139219 PEPMASS=373.201 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=MCE-DRUG NAME=meprednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 INCHIAUX=PIDANAQULIKBQS-RNUIGHNZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139219 SCANS=9495 43.017849 3.281 95.048912 10.657 95.085373 4.572 97.064644 2.875 107.085335 15.34 109.064575 5.179 109.100891 3.498 111.080338 2.913 115.075233 8.731 119.085503 3.287 121.064789 3.37 121.101051 5.994 123.080246 4.448 125.059418 3.275 125.095947 5.096 133.10083 5.044 135.080292 7.743 137.096115 5.69 147.080429 100.0 149.096069 23.059 151.075592 4.811 151.111755 9.527 153.090988 18.547001 159.080643 10.543 161.096146 23.982 167.106796 12.723 171.080566 40.93 173.096329 20.969 173.51947 3.989 177.091339 22.517 179.107544 3.677 185.095993 4.893 187.07579 12.874 187.111984 6.141 189.091232 3.437 195.101883 12.933 197.096283 6.217 197.116669 3.103 199.112198 6.939 203.106598 13.626 209.095734 2.837 211.112228 13.39 213.091507 2.671 213.128006 10.423 215.107101 21.089001 223.112167 8.525 225.128052 13.108 227.143402 4.251 235.112335 4.052 237.127884 28.115 239.107895 5.819 239.143585 7.797 241.122635 3.862 249.127701 2.584 251.143433 2.967 253.122742 18.044001 253.158661 5.002 255.138687 9.654 263.143524 5.043 267.138489 19.849001 275.143555 6.377 277.159607 10.495 278.167694 3.076 279.175262 32.761002 281.190094 3.163 289.159668 2.966 291.175293 16.179001 295.170593 7.961 297.186218 4.995 301.159912 7.827 307.170319 7.802 309.186127 43.375 311.165436 15.868 319.170685 21.77 325.181 5.594 327.196472 16.65 337.180817 45.386002 355.191254 60.112 373.202118 52.532001 END IONS BEGIN IONS TITLE=CCMSLIB00010139220 PEPMASS=373.201 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=MCE-DRUG NAME=meprednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 INCHIAUX=PIDANAQULIKBQS-RNUIGHNZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139220 SCANS=9496 43.017784 5.036 95.048973 8.494 95.08535 7.857 97.064804 2.793 107.085388 16.186001 109.06472 6.544 109.100929 5.188 111.080368 3.665 115.075287 8.337 119.085449 4.684 121.064644 4.788 121.100967 7.722 123.08033 6.747 125.059525 4.713 125.096054 8.743 133.101059 4.428 135.08046 11.734 137.096054 6.251 147.08046 100.0 149.096146 22.593 151.075226 4.257 151.11174 7.853 153.091003 23.438999 159.080612 15.199 161.096222 25.938999 163.075684 2.797 165.091125 2.799 167.106857 12.025 171.080597 48.853001 173.096405 23.302 173.527649 2.949 175.111877 3.143 177.09137 17.337 179.106979 3.096 185.096527 8.727 187.075699 15.185 187.112015 7.146 189.09166 2.985 195.101883 9.289 197.096375 7.246 199.112198 9.706 203.106766 11.337 209.0961 3.554 211.112213 19.099001 213.127975 12.62 215.107071 25.177 223.112488 8.779 225.127869 11.069 227.144318 5.354 235.112823 4.503 237.128006 27.641001 239.107315 3.905 239.143433 11.854 241.122971 4.778 249.127792 2.692 251.143158 5.147 253.122772 16.674 253.158585 7.899 255.138809 9.559 261.128174 2.675 263.143219 5.357 265.159882 2.654 267.138702 16.587999 275.144043 5.66 277.160248 9.172 278.167511 3.366 279.14035 2.727 279.175262 34.425999 281.190674 3.579 289.159393 2.873 291.175354 17.438 295.170959 6.762 297.186798 3.57 301.159668 6.179 307.170593 7.852 309.186127 29.103001 311.165558 14.116 319.17041 14.528 325.180817 3.651 327.196838 9.926 337.181274 23.058001 355.191467 26.643999 373.202362 9.757 END IONS BEGIN IONS TITLE=CCMSLIB00010139230 PEPMASS=508.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Latanoprostene BUNOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 INCHIAUX=LOVMMUBRQUFEAH-UIEAZXIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139230 SCANS=9506 45.992283 1.312 50.015156 0.533 51.022964 6.192 53.038597 1.264 55.017689 2.015 55.05418 12.821 57.06987 0.796 61.028225 1.346 63.022907 2.615 65.038559 7.888 67.054108 18.297001 68.061913 2.135 69.069733 4.36 71.049103 15.149 73.028282 1.808 73.064735 10.349 74.015068 0.793 75.022873 0.759 76.030708 0.993 77.038582 3.773 78.046349 1.545 79.054092 24.985001 80.061897 4.45 81.03334 1.009 81.069748 13.479 82.07766 2.153 83.048988 4.454 83.085396 1.502 84.056915 2.082 85.064713 2.771 87.022873 0.777 87.043915 1.129 89.038551 2.641 91.054153 100.0 91.060364 1.194 91.0672 0.939 92.061958 6.403 93.069771 22.493 94.077675 4.135 95.049065 8.7 95.085426 6.389 96.056976 2.312 97.064697 8.491 98.015053 0.925 98.072601 1.822 99.02285 0.423 101.059616 1.156 102.046356 2.333 103.054199 3.13 104.062004 5.042 105.03344 1.062 105.044579 1.005 105.069832 91.757004 105.077507 1.605 105.086273 0.964 106.077644 8.76 107.049011 4.431 107.085472 9.806 108.056854 1.163 108.093452 1.479 109.064735 5.412 109.100998 1.508 110.072632 5.879 111.022789 0.607 111.044075 0.657 111.080536 1.129 113.059738 4.256 115.054207 12.328 116.062042 3.721 117.069855 48.275002 118.077644 5.776 119.085518 36.963001 120.093369 6.345 121.064735 3.186 121.101151 6.343 122.015038 1.315 122.072479 1.211 123.022812 0.587 123.080383 2.873 125.060036 1.49 126.046425 1.398 126.067856 0.983 127.075272 1.035 128.062027 7.535 128.083267 6.84 129.055115 1.037 129.069885 39.868999 130.06311 1.603 130.077789 8.517 131.049149 0.944 131.070923 1.332 131.085541 91.262001 131.088562 0.452 131.094925 1.476 132.093399 7.652 133.06488 6.85 133.101212 26.695 134.108978 5.463 135.08049 6.162 135.11673 1.568 136.088181 1.549 137.096069 1.339 139.054245 1.054 139.111832 0.756 141.069946 17.844 142.077713 3.447 143.085602 31.757 144.0811 0.693 144.09346 9.214 145.064926 3.876 145.101257 29.612 146.072754 2.643 146.10907 11.2 147.080505 6.321 147.116943 10.228 148.124832 0.798 149.096268 6.027 149.71048 0.884 149.712616 0.431 149.7155 2.583 149.717926 1.139 149.724442 0.649 151.11174 0.681 152.062057 4.133 153.069885 3.621 154.077911 1.252 154.989609 0.771 155.085632 10.785 156.093643 1.689 157.101334 15.267 158.108978 1.976 159.080551 2.999 159.11702 10.869 160.088455 0.852 160.124725 3.766 161.096283 6.178 161.132523 4.332 162.103989 1.252 162.140488 1.966 163.054321 1.076 163.111908 1.775 164.06218 1.067 165.070023 7.787 166.07785 3.967 167.085724 13.957 168.093613 2.671 169.101425 9.384 170.109161 1.984 171.080841 1.915 171.117096 22.591999 172.124832 2.638 173.096375 3.599 173.132721 4.828 173.521973 1.121 173.524506 1.731 173.526871 1.313 173.530472 1.128 174.103806 0.798 174.140579 0.806 175.111954 5.234 175.148453 1.606 176.119858 2.177 177.127731 1.537 178.07811 1.548 179.08577 8.202 180.093689 2.412 181.101349 17.157 182.10939 1.117 183.117111 5.417 184.12468 0.778 185.096115 2.191 185.132843 10.782 186.105209 0.922 186.14093 1.652 187.111984 4.03 187.148438 6.809 188.119843 9.84 188.156631 0.838 189.070038 0.617 189.127609 18.59 190.135361 6.899 191.08606 1.599 191.105316 0.78 191.107437 1.03 192.094254 1.172 192.114471 1.679 193.101608 6.487 193.122711 2.634 194.109161 1.873 194.12941 0.79 195.11705 3.262 196.124634 0.928 197.132645 2.272 199.111893 2.352 199.148392 2.313 200.12088 0.789 200.140869 3.005 201.127762 1.309 201.164459 1.371 202.077621 0.432 202.135544 0.94 203.143402 7.424 204.114853 1.359 204.151245 2.973 205.102081 1.487 205.122574 4.694 205.159012 2.488 206.109512 1.114 206.130463 5.651 207.117157 10.443 207.138535 4.955 208.124954 1.612 209.132751 29.916 210.140869 1.52 211.148315 6.574 213.070282 0.81 213.127579 1.458 213.163712 0.789 214.135513 2.4 215.085861 1.624 215.143433 2.749 216.151474 1.373 219.117065 1.986 219.138504 0.821 221.132797 10.743 221.154846 1.991 222.140793 4.21 223.14859 3.904 224.156799 0.663 225.127762 4.781 225.164276 2.769 226.135223 1.088 227.143524 19.252001 227.169434 0.74 228.151627 1.018 229.158997 4.498 231.138412 2.918 232.145935 2.593 233.132278 1.117 233.154663 2.079 234.162811 0.951 235.148376 10.092 236.156372 1.237 237.128067 0.848 237.164749 0.758 239.143173 2.898 240.151306 2.19 241.158875 1.909 243.174835 2.101 245.1539 7.643 248.113129 4.797 248.177383 15.893 249.164078 2.491 253.159088 4.165 259.171509 0.858 262.193024 1.842 263.202667 0.778 267.174835 1.077 269.19043 1.359 272.127777 0.856 273.187714 0.825 274.193268 2.814 277.181244 1.518 278.188354 9.693 282.183868 0.918 287.200958 11.508 290.203339 2.895 291.209564 1.43 292.217468 2.856 293.212677 0.911 301.195557 5.496 305.211609 2.188 310.16449 0.942 312.181305 1.708 317.210571 2.617 318.197876 3.62 319.20578 15.624 320.213867 1.681 324.180756 21.684999 335.202545 1.78 335.227966 0.817 336.20813 4.382 337.169739 0.819 337.216217 24.693001 338.195984 2.988 354.218445 1.206 355.227081 0.94 364.191101 2.101 373.200439 0.884 378.255463 6.624 382.201965 1.831 396.26651 1.763 408.26593 5.15 426.276428 5.267 454.25824 9.472 472.268494 8.806 END IONS BEGIN IONS TITLE=CCMSLIB00010139231 PEPMASS=508.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Latanoprostene BUNOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 INCHIAUX=LOVMMUBRQUFEAH-UIEAZXIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139231 SCANS=9507 45.992283 1.312 53.038582 1.264 55.017689 2.015 55.054176 12.821 57.06987 0.796 61.028225 1.346 65.038483 2.398 67.0541 18.297001 68.061913 2.135 69.069733 4.36 71.049103 15.149 73.028282 1.808 73.064735 10.349 77.03875 0.978 78.04628 1.385 79.054062 24.985001 80.061867 4.45 81.03334 1.009 81.069733 13.479 82.07766 2.153 83.048988 4.454 83.085396 1.502 84.056915 2.082 85.064713 2.771 87.043915 1.129 91.054115 100.0 91.060364 1.194 91.0672 0.939 92.061943 6.403 93.069756 22.493 94.07766 4.135 95.049019 8.7 95.085426 6.389 96.056976 2.312 97.064697 8.491 98.072609 1.822 101.059616 1.156 103.054207 3.13 104.062004 5.042 105.03344 1.062 105.044434 0.772 105.069839 91.757004 105.077507 1.605 105.086273 0.964 106.077644 8.76 107.049011 4.431 107.085472 9.806 108.056854 1.163 108.093452 1.479 109.064735 5.412 109.100998 1.508 110.072632 5.879 111.044075 0.657 111.080536 1.129 113.059738 4.256 115.054184 5.887 116.062088 2.181 117.069862 48.275002 118.077637 5.776 119.085518 36.963001 120.093399 6.345 121.064735 3.186 121.101151 6.343 122.072479 1.211 123.080383 2.873 125.060036 1.49 126.067856 0.983 127.075272 1.035 128.062027 7.535 128.083267 6.84 129.055115 1.037 129.069885 39.868999 130.06311 1.603 130.077789 8.517 131.049057 0.944 131.070923 1.332 131.085556 91.262001 131.094925 1.476 132.093399 7.652 133.06488 6.85 133.101212 26.695 134.108978 5.463 135.08049 6.162 135.11673 1.568 136.088181 1.549 137.096069 1.339 139.111832 0.756 141.069977 17.844 142.077713 3.447 143.085602 31.757 144.0811 0.693 144.093475 9.214 145.064926 3.876 145.101257 29.612 146.072754 2.643 146.1091 11.2 147.080505 6.321 147.116974 10.228 148.124832 0.798 149.096268 6.027 149.71048 0.884 149.724442 0.649 151.11174 0.681 153.069901 1.327 154.077911 1.252 154.989609 0.771 155.085648 10.785 156.093643 1.689 157.101334 15.267 158.108978 1.976 159.080566 2.999 159.117035 10.869 160.088455 0.852 160.124725 3.766 161.096283 6.178 161.132568 4.332 162.103989 1.252 162.140488 1.966 163.111908 1.775 165.070145 3.048 166.077927 1.724 167.085785 13.957 168.093781 2.671 169.10144 9.384 170.109161 1.984 171.080841 1.915 171.117126 22.591999 172.124832 2.638 173.096375 3.599 173.132721 4.828 173.524567 1.731 173.526764 1.313 173.530472 1.128 174.103806 0.798 174.140579 0.806 175.111969 5.234 175.148453 1.606 176.119858 2.177 177.127731 1.537 178.078339 1.548 179.0858 8.202 180.093765 2.412 181.101486 17.157 182.10939 1.117 183.117111 5.417 184.12468 0.778 185.096115 2.191 185.132843 10.782 186.105209 0.922 186.14093 1.652 187.111984 4.03 187.148453 6.809 188.119843 9.84 188.156631 0.838 189.12764 18.59 190.135361 6.899 191.086121 1.599 191.105316 0.78 191.107437 1.03 192.094254 1.172 192.114471 1.679 193.101608 6.487 193.122711 2.634 194.109192 1.873 194.12941 0.79 195.11705 3.262 196.124634 0.928 197.132645 2.272 199.111893 2.352 199.148392 2.313 200.12088 0.789 200.140869 3.005 201.127762 1.309 201.164459 1.371 202.135544 0.94 203.143402 7.424 204.114853 1.359 204.151245 2.973 205.102081 1.487 205.122574 4.694 205.159134 2.488 206.109512 1.114 206.130463 5.651 207.117172 10.443 207.138535 4.955 208.124954 1.612 209.132843 25.778 210.140884 1.52 211.148315 6.574 213.127579 1.458 213.163712 0.789 214.135513 2.4 215.143433 2.749 216.151474 1.373 219.117065 1.986 219.138504 0.821 221.132828 10.743 221.154846 1.991 222.140793 4.21 223.148621 3.904 224.156799 0.663 225.127808 4.781 225.164276 2.769 226.135223 1.088 227.143524 19.252001 227.169434 0.74 228.151627 1.018 229.158997 4.498 231.138412 2.918 232.145935 2.593 233.132278 1.117 233.154938 2.079 234.162811 0.951 235.148392 10.092 236.156372 1.237 237.128067 0.848 237.164749 0.758 239.143173 2.898 240.151306 2.19 241.158875 1.909 243.174835 2.101 245.1539 7.643 248.113129 4.797 248.177383 15.893 249.164078 2.491 253.159088 4.165 259.171509 0.858 262.193085 1.842 263.202667 0.778 267.174835 1.077 269.19043 1.359 272.127777 0.856 273.187714 0.825 274.193268 2.814 277.181244 1.518 278.188354 9.693 282.183868 0.918 287.200958 11.508 290.203339 2.895 291.209564 1.43 292.217468 2.856 293.212677 0.911 301.195557 5.496 305.211609 2.188 310.16449 0.942 312.181305 1.708 317.210571 2.617 318.197876 3.62 319.20578 15.624 320.213867 1.681 324.180756 21.684999 335.202545 1.78 335.227966 0.817 336.208069 4.382 337.169739 0.819 337.216248 24.693001 338.195984 2.988 354.218445 1.206 355.227081 0.94 364.191101 2.101 373.200439 0.884 378.255463 6.624 382.201965 1.831 396.26651 1.763 408.26593 5.15 426.276428 5.267 454.25824 9.472 472.268494 8.806 END IONS BEGIN IONS TITLE=CCMSLIB00010139232 PEPMASS=508.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Latanoprostene BUNOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 INCHIAUX=LOVMMUBRQUFEAH-UIEAZXIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139232 SCANS=9508 45.992283 1.312 53.038582 1.264 55.017689 2.015 55.054134 12.821 57.06987 0.796 61.028225 1.346 65.038483 2.398 67.054077 18.297001 68.061913 2.135 69.069733 4.36 71.048996 10.354 73.028282 1.808 73.064613 7.81 77.03875 0.978 78.04628 1.385 79.054054 24.985001 80.061813 4.45 81.03334 1.009 81.06971 13.479 82.077492 1.121 83.048935 4.454 83.085396 1.502 84.056801 2.082 85.064613 2.771 87.043915 1.129 91.054092 100.0 91.060364 1.194 91.0672 0.939 92.061943 6.403 93.069725 22.493 94.07756 4.135 95.048996 8.7 95.085388 6.389 96.056923 2.312 97.064644 8.491 98.072533 1.822 101.059616 1.156 103.054207 3.13 104.062004 5.042 105.03344 1.062 105.044434 0.772 105.069786 91.757004 105.077209 1.605 105.086273 0.964 106.077606 8.76 107.049011 4.431 107.085403 9.806 108.056854 1.163 108.093727 0.885 109.06469 5.412 109.100998 1.508 110.072403 1.832 111.080399 1.129 113.059593 1.248 115.054184 5.887 116.062035 2.181 117.069824 48.275002 118.077637 5.776 119.085503 36.963001 120.093323 6.345 121.064735 3.186 121.101074 6.343 122.072479 1.211 123.080437 2.873 128.062027 7.535 129.069855 39.868999 130.077728 8.517 131.049057 0.944 131.085526 91.262001 131.094925 1.476 132.093353 7.652 133.064713 3.091 133.101212 26.695 134.108963 5.463 135.080505 6.162 135.116684 1.568 136.088181 1.549 137.096069 1.339 141.069946 17.844 142.077667 3.447 143.085587 31.757 144.09343 9.214 145.064926 3.876 145.101227 29.612 146.072891 1.451 146.109085 11.2 147.08046 6.321 147.116959 10.228 149.096252 6.027 153.069901 1.327 154.077911 1.252 154.989609 0.771 155.085632 10.785 156.093643 1.689 157.101288 15.267 158.109055 1.976 159.080566 2.999 159.11702 10.869 160.088455 0.852 160.124649 3.766 161.096207 4.407 161.132629 4.332 162.103989 1.252 162.140533 0.959 163.111908 1.775 165.070145 3.048 166.077927 1.724 167.0858 13.957 168.093781 2.671 169.101395 9.384 170.109406 1.907 171.080841 1.915 171.117157 19.948999 172.124832 1.582 173.096436 3.599 173.132736 4.828 173.530472 1.128 175.112015 4.706 175.148743 1.054 178.078339 1.548 179.0858 8.202 180.093765 2.412 181.101486 17.157 182.109146 1.117 183.117203 5.417 185.096451 2.191 185.132858 10.782 187.112122 3.671 187.148376 1.967 189.127747 5.272 191.086121 1.599 191.105316 0.78 192.094254 1.172 193.101578 6.487 194.109192 1.873 195.117203 3.262 197.132751 1.975 199.111969 2.352 199.148666 2.313 201.127991 1.309 201.164673 0.899 203.143265 1.174 205.102081 1.487 206.109573 1.114 207.11734 10.443 208.125412 0.77 209.133148 11.121 210.141022 0.843 213.127502 1.394 215.144028 0.772 219.117859 1.893 221.133163 5.934 222.141525 1.035 223.148926 0.777 225.127411 1.297 227.1436 1.725 233.132401 1.117 233.155563 0.806 235.148544 3.664 249.164841 1.021 END IONS BEGIN IONS TITLE=CCMSLIB00010139233 PEPMASS=508.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Latanoprostene BUNOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 INCHIAUX=LOVMMUBRQUFEAH-UIEAZXIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139233 SCANS=9509 55.054249 4.553 71.049103 54.527 73.064758 31.704 81.069725 3.964 91.054543 7.375 93.069862 3.594 94.077812 3.574 97.064697 4.978 105.069839 75.833 105.078079 3.056 106.077477 3.203 107.085609 5.213 108.093231 5.011 110.072609 15.37 113.059746 11.599 117.069855 27.787001 119.085594 8.141 120.093628 4.544 121.101196 9.344 125.060356 2.923 127.074966 3.444 128.083206 24.621 129.069962 9.831 130.063385 3.677 130.077896 7.759 131.08551 100.0 133.06485 20.222 133.100967 6.038 134.108612 3.526 135.116608 3.117 141.069962 9.747 143.085526 31.559 144.093155 8.706 145.101151 19.396 146.072723 5.919 146.109177 3.045 147.080353 4.637 147.116867 4.71 149.096146 7.313 157.101257 10.499 159.116577 5.544 161.096176 17.635 161.132324 5.405 167.085571 3.522 169.101242 12.147 170.108612 3.19 171.116959 55.460999 172.124557 3.254 173.132599 4.447 173.526764 4.726 175.111816 10.814 175.148193 3.911 176.119354 5.296 177.127747 4.361 181.101379 9.294 183.116837 7.613 185.132599 21.368999 187.111816 10.488 187.14827 18.454 188.119507 17.242001 189.127457 49.765999 190.135178 13.506 192.11438 6.045 193.122452 6.755 195.116531 4.513 196.124496 2.98 197.132156 5.324 200.140762 10.817 201.127243 3.323 203.143219 26.724001 204.114029 3.38 204.15094 5.57 205.122482 16.896 205.158997 6.711 206.13028 13.815 207.116776 16.649 207.138474 17.398001 208.124725 4.097 209.132599 90.634003 210.140549 4.258 211.148224 23.663 213.127426 5.025 214.135406 8.639 215.143005 7.41 216.151489 3.426 219.116119 3.978 221.132614 35.619999 221.154816 4.05 222.140396 10.158 223.148499 10.713 225.127686 13.854 225.164185 9.967 226.134491 3.915 227.143326 59.263 228.150848 3.073 229.158569 11.672 231.138229 8.236 232.145874 9.335 233.131882 3.3 233.154709 5.258 235.148163 25.254 239.143036 7.411 240.151184 7.344 241.158096 4.501 243.174438 7.563 245.153763 27.511 248.112961 17.267 248.177216 32.112 249.163147 4.247 253.159119 9.605 262.193176 4.283 272.127777 3.08 274.193115 5.761 277.181244 5.465 278.188141 31.173 282.183167 3.304 287.200745 28.346001 290.203003 9.361 291.209259 4.223 292.217255 9.967 293.212433 3.279 301.19519 19.782 305.210876 5.523 310.16449 3.392 312.181305 6.147 317.210358 7.209 318.197876 13.031 319.205658 56.240002 320.21344 6.05 324.180511 78.055 335.202545 6.407 336.207672 15.771 337.169739 2.95 337.216034 88.884003 338.196136 10.756 354.21814 4.094 355.227081 3.382 364.191345 7.562 373.200439 3.18 378.255371 21.238001 382.201843 6.591 396.265717 6.347 408.265991 18.537001 426.276062 18.958 454.258118 34.094002 472.268494 31.698 END IONS BEGIN IONS TITLE=CCMSLIB00010139234 PEPMASS=508.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Latanoprostene BUNOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 INCHIAUX=LOVMMUBRQUFEAH-UIEAZXIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139234 SCANS=9510 55.054348 7.112 67.054268 5.894 71.049187 36.247002 73.064804 28.591 79.054352 2.695 80.062187 2.094 81.069916 5.592 82.077744 5.948 83.049232 2.837 84.057121 3.237 85.064995 2.803 91.054367 13.157 93.070023 6.723 94.077805 5.333 95.04921 3.103 95.085579 4.734 96.057121 2.236 97.064949 4.564 98.072792 2.061 105.069977 95.550003 106.07785 6.24 107.049019 3.482 107.08564 8.175 108.093491 4.085 109.06498 2.913 110.072723 16.242001 111.044075 1.816 111.080681 2.857 113.059769 11.758 116.062256 2.021 117.070015 33.980999 119.085648 10.799 120.09346 7.451 121.101257 9.695 123.0802 2.312 125.05986 4.117 126.067856 2.716 127.075546 2.861 128.083344 14.126 129.055115 2.865 129.070084 14.028 130.062943 4.428 130.077866 8.83 131.070923 3.68 131.085678 100.0 132.093719 3.553 133.064972 18.926001 133.101395 9.852 134.109116 8.074 135.080444 3.409 135.116882 3.268 136.088196 1.908 139.111832 2.087 141.070099 11.321 142.077957 2.048 143.085724 34.73 144.0811 1.915 144.093689 14.199 145.10144 22.635 146.072693 7.302 146.109177 7.06 147.080688 7.284 147.117096 7.607 148.124832 2.205 149.096405 7.628 149.71048 2.443 149.724442 1.792 151.11174 1.882 155.085785 2.989 157.101547 10.407 158.108826 2.784 159.080551 2.843 159.117325 7.59 160.124817 7.215 161.096436 17.066999 161.132599 6.391 162.140457 5.432 167.085815 6.232 168.09375 2.447 169.101654 13.389 170.109177 5.481 171.117203 62.416 172.124939 7.288 173.096222 3.623 173.132782 6.245 173.524567 4.783 174.103806 2.205 174.140579 2.227 175.112 14.46 175.148438 4.436 176.120209 6.014 177.127716 4.248 181.101547 9.958 182.109802 1.84 183.117172 6.329 184.12468 2.149 185.095245 2.335 185.13298 22.431999 186.105209 2.547 186.14093 4.563 187.112 11.133 187.148605 18.811001 188.119995 27.186001 188.156631 2.314 189.127747 51.360001 190.135452 19.061001 191.107437 2.846 192.114639 2.645 193.101852 2.409 193.122894 7.278 194.12941 2.183 195.117172 3.765 196.124756 2.563 197.132889 6.278 199.111725 2.723 199.14798 4.155 200.12088 2.179 200.141113 3.445 201.12793 2.747 201.164307 3.787 202.135544 2.597 203.143646 16.141001 204.115433 3.754 204.151398 8.215 205.122696 11.206 205.159225 6.873 206.109421 2.103 206.130585 15.613 207.117172 19.518 207.13858 13.689 208.124893 4.454 209.13295 71.220001 210.141068 4.201 211.148422 16.1 213.127777 4.029 213.163712 2.181 214.13562 6.601 215.1436 7.595 216.151474 3.793 219.116821 5.488 219.138504 2.267 221.132828 29.68 221.154861 5.502 222.140884 11.631 223.148666 10.785 224.156799 1.831 225.128021 13.209 225.164368 6.684 226.135971 2.907 227.143677 53.188999 227.169434 2.045 228.152283 2.813 229.159302 12.426 231.13855 8.061 232.146011 6.52 233.132492 2.859 233.154846 5.742 234.162811 2.628 235.148483 27.881001 236.156372 3.417 237.128067 2.343 237.164749 2.093 239.143265 8.007 240.151428 6.049 241.159393 5.274 243.175873 2.203 245.154053 20.128 248.113449 7.401 248.177475 43.908001 249.164215 6.881 253.159073 11.506 259.171509 2.37 262.193024 5.088 263.202667 2.151 267.174835 2.977 269.19043 3.755 273.187714 2.279 274.193359 7.775 278.188568 26.780001 282.184692 2.079 287.20108 31.792999 290.203644 7.999 291.209808 3.952 292.217682 7.89 293.212982 2.171 301.195953 13.997 305.212097 6.045 317.210754 7.231 318.197845 7.897 319.205902 35.639999 320.214355 3.955 324.181122 43.591999 335.227966 2.256 336.208496 10.699 337.216522 56.862 338.19574 4.662 354.218719 3.331 364.190643 3.223 378.255554 18.301001 382.202179 2.514 396.267517 3.743 408.265778 6.554 426.277313 6.16 454.258606 8.374 472.268555 5.482 END IONS BEGIN IONS TITLE=CCMSLIB00010139235 PEPMASS=753.303 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=MCE-DRUG NAME=Indocyanine green [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2 INCHI=InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51) INCHIAUX=BDBMLMBYCXNVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139235 SCANS=9511 55.054123 13.754 91.053909 7.121 105.069511 4.737 137.026855 3.779 149.712799 11.204 149.715744 14.753 149.717896 6.58 165.069931 3.853 173.517868 8.972 173.521637 6.675 173.523224 11.705 173.52684 11.593 173.529633 9.039 180.081207 6.175 181.088028 7.511 194.096512 50.887001 195.103897 19.389999 196.111603 7.009 202.07785 2.651 204.079803 4.997 205.088089 7.228 206.096268 5.837 207.104416 5.485 208.11235 88.443001 209.116196 13.969 217.088837 20.341 218.092056 6.489 218.096634 29.976999 219.100098 8.181 219.102707 12.52 220.112289 15.377 221.118805 5.786 222.128082 3.91 226.077911 4.195 228.081055 3.245 229.088882 3.836 230.096664 49.938 231.100098 1.931 231.104477 51.916 232.107864 3.19 232.112381 14.922 233.11937 10.551 234.128204 16.799 235.135529 14.555 236.143265 7.884 239.085556 2.389 240.081131 2.857 241.088852 2.589 244.112503 14.552 245.11882 9.943 246.127869 54.900002 247.131409 1.757 247.135712 2.496 248.143372 10.98 249.150833 6.471 250.159149 27.247 251.072998 3.666 251.162384 2.402 252.081055 2.987 252.093521 2.27 253.088669 6.717 254.096558 17.945 255.099869 5.228 255.104828 8.207 256.05307 4.478 256.11203 11.367 258.050232 5.033 258.127991 7.185 260.14328 9.709 264.174103 5.721 268.113007 10.44 269.120056 23.997999 270.127228 19.888 271.135193 9.765 272.14447 4.777 283.135986 8.867 284.142914 13.742 285.14801 7.922 286.158905 11.536 298.159363 4.159 330.115997 100.0 331.123138 17.481001 332.129791 9.838 341.109619 5.147 344.131409 4.657 346.147095 9.542 347.149811 4.06 354.116089 6.054 355.139679 4.029 356.133789 5.209 358.147247 5.791 359.150238 4.147 382.147186 8.582 384.163544 14.948 385.166901 13.337 408.163361 10.828 422.178101 14.273 423.186707 4.198 END IONS BEGIN IONS TITLE=CCMSLIB00010139236 PEPMASS=753.303 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=MCE-DRUG NAME=Indocyanine green [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2 INCHI=InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51) INCHIAUX=BDBMLMBYCXNVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139236 SCANS=9512 55.054024 13.754 91.053909 7.121 105.069511 4.737 149.712677 11.204 165.069931 3.853 173.517868 8.972 173.526917 11.593 173.529633 9.039 180.081207 6.175 181.088028 7.511 194.096527 50.887001 195.103897 19.389999 196.111603 7.009 204.079803 4.997 205.088089 7.228 206.096268 5.837 207.104294 5.485 208.112366 88.443001 209.116364 13.969 217.088867 10.894 218.096588 29.976999 219.102707 12.52 220.11232 15.377 221.118805 5.786 222.128082 3.91 230.097137 9.068 231.104584 16.796 232.112366 14.922 233.11937 10.551 234.128281 16.799 235.134964 7.609 236.143265 7.884 244.112503 14.552 245.11882 9.943 246.127823 33.945 248.143372 10.98 249.150589 6.471 250.159027 14.276 255.104721 8.207 256.05307 4.478 256.111938 11.367 258.050232 5.033 258.127991 7.185 260.14325 9.709 264.174103 5.721 268.113007 10.44 269.120056 23.997999 270.127228 19.888 271.135193 9.765 272.14447 4.777 283.135986 8.867 284.142914 13.742 285.14801 7.922 286.158905 11.536 298.159363 4.159 330.116272 100.0 331.123077 17.481001 332.129303 9.838 341.109619 5.147 344.131409 4.657 346.147095 9.542 347.149811 4.06 354.116241 6.054 355.139679 4.029 356.133789 5.209 358.147247 5.791 359.150238 4.147 382.147186 8.582 384.163544 14.948 385.166901 13.337 408.163361 10.828 422.178101 14.273 423.186707 4.198 END IONS BEGIN IONS TITLE=CCMSLIB00010139237 PEPMASS=753.303 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=MCE-DRUG NAME=Indocyanine green [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2 INCHI=InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51) INCHIAUX=BDBMLMBYCXNVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139237 SCANS=9513 55.054024 15.552 91.053909 8.052 105.069504 4.841 165.069931 4.356 173.529633 10.22 180.081207 6.982 181.088028 8.493 194.096527 57.536999 195.103897 21.924 196.111603 7.924 204.079803 5.65 205.088089 8.172 206.096268 6.6 207.104294 6.201 208.112366 100.0 209.116364 15.795 217.088867 12.317 218.096588 33.894001 219.102707 14.156 220.11232 17.386999 221.118805 6.542 222.128082 4.421 230.097137 10.253 231.104584 18.99 232.112366 16.871 233.11937 11.93 234.128281 18.993999 235.134964 8.604 236.143265 8.914 244.112503 16.452999 245.11882 11.243 246.128052 19.011999 248.143372 12.414 249.150589 7.317 250.159164 11.422 255.104721 9.28 256.05307 5.063 256.111938 12.852 258.050232 5.69 258.127991 8.124 260.14325 10.978 268.113007 11.804 269.120056 27.134001 270.127228 22.487 271.135193 11.041 272.14447 5.402 283.135986 10.026 284.143158 15.538 285.148926 5.917 286.158875 5.318 298.159363 4.702 330.116608 39.810001 331.122162 7.362 341.109619 5.82 344.131409 5.265 354.116241 6.845 356.133789 5.89 END IONS BEGIN IONS TITLE=CCMSLIB00010139238 PEPMASS=753.303 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=MCE-DRUG NAME=Indocyanine green [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2 INCHI=InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51) INCHIAUX=BDBMLMBYCXNVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139238 SCANS=9514 105.069519 4.737 173.526917 11.593 246.12767 33.945 250.158936 14.276 264.174103 5.721 284.142212 5.092 285.1474 7.922 286.158936 11.536 330.116089 100.0 331.122772 17.481001 332.129303 9.838 346.145386 7.33 358.147247 5.791 359.150238 4.147 382.147186 8.582 384.163116 14.948 385.166412 13.337 408.163452 10.828 422.178802 14.273 423.186707 4.198 END IONS BEGIN IONS TITLE=CCMSLIB00010139239 PEPMASS=753.303 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=MCE-DRUG NAME=Indocyanine green [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2 INCHI=InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51) INCHIAUX=BDBMLMBYCXNVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139239 SCANS=9515 149.712677 94.966003 173.517868 76.051003 246.128006 49.299 330.116638 100.0 331.125427 39.687 346.148407 80.878998 347.149811 34.414001 355.139679 34.146999 384.164551 51.765999 385.167542 84.526001 408.163147 39.52 422.17572 36.624001 END IONS BEGIN IONS TITLE=CCMSLIB00010139240 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139240 SCANS=9516 41.038658 7.141 42.033882 2.709 43.017941 0.276 43.029049 5.235 43.054344 1.631 44.013199 12.344 44.049507 0.422 46.028805 0.41 50.01519 0.377 51.023006 14.909 52.030815 0.171 53.002167 0.668 53.038651 5.94 54.033867 4.721 55.017849 2.844 55.029175 0.232 55.041702 0.184 55.054268 18.327 56.049557 2.978 60.055527 4.982 61.039524 1.219 65.03862 68.503998 65.040894 0.428 66.046425 0.242 67.041672 0.365 67.054214 3.078 68.013 1.843 68.049446 2.169 69.008369 0.92 69.069778 47.585999 69.074196 0.844 69.076454 0.968 70.065117 0.742 71.049179 0.506 71.08551 0.352 72.080757 0.481 77.038605 12.298 78.033936 0.177 79.041672 0.234 79.054192 15.551 79.059341 0.346 80.049515 8.854 81.057327 10.83 82.065071 0.436 84.080734 2.278 85.03952 13.256 86.071136 1.054 86.096413 0.564 93.033569 3.338 93.057358 0.422 94.041443 0.186 94.06514 9.336 95.049164 33.355999 95.051956 0.428 96.044487 0.27 96.077187 0.456 96.08075 99.567001 96.08374 1.097 96.08712 0.877 96.091728 0.757 97.064774 3.182 97.076141 0.181 104.049477 0.277 105.044785 1.919 107.049065 0.474 109.076157 0.298 110.083824 0.234 111.044136 16.749001 111.09169 3.845 112.075676 1.085 113.107445 0.248 114.09137 62.606998 114.09507 0.602 114.097549 0.287 121.0233 0.385 121.025581 0.243 121.028465 100.0 121.030624 1.853 121.033524 0.716 121.039581 10.585 121.041687 0.166 121.076012 0.638 122.060074 1.04 123.080528 1.113 139.039093 8.91 139.086548 8.933 139.099075 0.347 149.716522 0.495 149.71907 0.835 156.113037 2.06 167.07045 3.595 173.518082 0.374 173.526337 0.597 263.127838 0.444 277.118683 3.554 280.154694 1.084 294.145996 2.142 322.088318 0.524 322.176453 87.431999 322.244995 0.413 322.26651 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010139241 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139241 SCANS=9517 41.038574 5.081 42.033806 2.083 43.029049 5.988 44.013279 0.442 44.049442 0.482 46.02879 0.469 53.002132 0.764 53.038517 0.406 54.033768 2.083 55.01778 3.253 55.054157 8.714 60.055527 5.699 61.039524 1.394 65.038666 0.426 67.0541 3.521 68.012955 2.108 68.049324 1.846 69.069725 54.425999 69.074196 0.965 69.076454 1.107 70.06501 0.494 71.085442 0.402 72.080711 0.464 77.038452 0.72 79.0541 17.785999 79.059341 0.395 81.057182 1.721 82.065025 0.499 84.080688 2.605 85.039497 15.161 86.071136 1.206 86.096359 0.645 94.065025 5.42 95.049034 20.660999 96.080643 67.845001 96.087326 1.003 96.091728 0.866 97.06472 3.64 105.044762 0.726 107.049065 0.543 111.044014 0.482 111.09166 4.398 112.075623 1.241 114.091286 35.291 121.028366 44.334 121.037827 0.873 121.075867 0.509 122.06002 1.19 123.080528 1.272 139.039124 9.963 139.086472 10.217 139.099075 0.397 149.71907 0.955 156.113037 2.356 167.07045 4.112 173.518082 0.427 173.526337 0.683 263.127838 0.507 277.118683 4.065 280.154694 1.239 294.145996 2.449 322.088318 0.6 322.176453 100.0 322.244995 0.472 322.26651 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010139242 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139242 SCANS=9518 41.038563 9.335 42.033806 3.828 43.029049 11.002 44.013279 0.813 44.049442 0.886 46.028873 0.805 53.002132 1.404 53.038517 0.745 54.033752 3.827 55.017773 5.977 55.054153 16.011 60.055515 10.47 61.039497 2.455 65.038666 0.782 67.054085 6.469 68.012955 3.873 68.049309 3.391 69.069717 100.0 69.074181 1.773 69.076492 2.035 70.06501 0.907 72.080734 0.767 77.038452 1.323 79.054085 32.68 79.059341 0.726 81.057198 3.163 84.080673 4.786 85.039482 15.488 86.071114 2.216 86.096359 1.184 94.065041 7.259 95.049011 37.962002 96.08065 57.165001 96.087646 0.894 97.06472 4.58 105.044762 1.334 107.049065 0.997 111.044014 0.886 111.091682 3.332 112.075569 1.807 114.091301 30.856001 121.028404 43.682999 121.038254 1.267 122.059967 0.873 139.039078 14.1 139.086624 1.417 167.070389 0.887 173.517914 0.785 END IONS BEGIN IONS TITLE=CCMSLIB00010139243 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139243 SCANS=9519 69.069572 0.952 85.039307 1.643 94.06488 0.477 96.080399 12.442 111.091415 0.538 114.090973 6.429 121.028038 11.576 121.038712 0.405 139.038635 0.48 139.086304 10.217 149.71907 0.955 156.112869 2.356 167.070084 2.648 173.526688 0.683 263.127838 0.507 277.118683 4.065 280.154694 1.239 294.145233 1.167 322.088318 0.6 322.176453 100.0 322.244995 0.472 322.26651 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010139244 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139244 SCANS=9520 41.038597 3.605 42.03381 2.306 43.029049 3.114 46.028709 0.691 54.033791 1.97 55.017799 1.926 55.054161 5.183 60.055542 6.13 61.039551 2.055 67.054123 2.385 68.012962 1.504 68.049347 2.472 69.069748 61.366001 69.074211 1.173 69.076393 1.052 71.085442 0.593 72.080696 0.684 79.054123 19.823999 81.057159 1.12 82.065025 0.735 84.080704 3.329 85.03952 22.346001 86.07119 0.862 94.065033 7.989 95.049072 18.538 96.080688 100.0 96.087166 1.479 96.091728 1.276 97.06472 5.365 111.091675 6.482 112.075661 1.829 114.091339 52.016998 121.028435 65.345001 121.037071 1.287 121.075867 0.751 122.060043 1.754 123.080528 1.875 139.039169 14.684 139.0867 9.362 139.099075 0.585 156.113266 2.574 167.070694 6.061 173.518265 0.618 173.525848 0.726 294.146362 3.61 322.177338 2.957 END IONS BEGIN IONS TITLE=CCMSLIB00010139245 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139245 SCANS=9521 41.038563 9.335 42.033806 3.828 43.029049 11.002 44.013279 0.813 44.049442 0.886 46.028873 0.805 53.002132 1.404 53.038517 0.745 54.033752 3.827 55.017773 5.977 55.054153 16.011 60.055515 10.47 61.039497 2.455 65.038666 0.782 67.054085 6.469 68.012955 3.873 68.049309 3.391 69.069717 100.0 69.074181 1.773 69.076492 2.035 70.06501 0.907 72.080734 0.767 77.038452 1.323 79.054085 32.68 79.059341 0.726 81.057198 3.163 84.080673 4.786 85.039482 15.488 86.071114 2.216 86.096359 1.184 94.065041 7.259 95.049019 37.962002 96.08065 57.165001 96.087646 0.894 97.06472 4.58 105.044762 1.334 107.049065 0.997 111.044014 0.886 111.091682 3.332 112.075569 1.807 114.091293 30.856001 121.028404 43.682999 121.038254 1.267 122.059967 0.873 139.039078 14.1 139.086624 1.417 167.070389 0.887 END IONS BEGIN IONS TITLE=CCMSLIB00010139246 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139246 SCANS=9522 69.069572 0.952 85.039307 1.643 94.06488 0.477 96.080399 12.442 111.091415 0.538 114.090996 6.429 121.028038 11.576 121.038712 0.405 139.038635 0.48 139.086319 10.217 149.71907 0.955 156.112869 2.356 167.070084 2.648 173.526031 0.46 263.127838 0.507 277.118683 4.065 280.154694 1.239 294.145233 1.167 322.088318 0.6 322.176422 100.0 322.244995 0.472 322.26651 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010139247 PEPMASS=322.176 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=MCE-DRUG NAME=gabexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139247 SCANS=9523 41.038597 3.605 42.03381 2.306 43.029049 3.114 46.028709 0.691 54.033791 1.97 55.017799 1.926 55.054161 5.183 60.055542 6.13 61.039551 2.055 67.054123 2.385 68.012962 1.504 68.049347 2.472 69.069748 61.366001 69.074211 1.173 69.076393 1.052 71.085442 0.593 72.080696 0.684 79.054131 19.823999 81.057159 1.12 82.065025 0.735 84.080704 3.329 85.039528 22.346001 86.07119 0.862 94.065033 7.989 95.049072 18.538 96.080688 100.0 96.087166 1.479 96.091728 1.276 97.06472 5.365 111.091675 6.482 112.075661 1.829 114.091339 52.016998 121.028442 65.345001 121.037071 1.287 121.075867 0.751 122.060043 1.754 123.080528 1.875 139.039139 14.684 139.0867 9.362 139.099075 0.585 156.113266 2.574 167.070694 6.061 173.525848 0.726 294.146362 3.61 322.177338 2.957 END IONS BEGIN IONS TITLE=CCMSLIB00010139248 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139248 SCANS=9524 51.023018 1.065 52.018341 0.227 53.038654 0.688 55.017944 1.511 59.048859 2.637 63.022945 0.308 65.038643 0.992 68.013199 0.207 68.049507 1.17 69.523438 0.222 74.015129 0.224 75.022957 6.334 77.038635 0.998 78.033867 1.326 79.017883 0.555 80.013222 0.495 80.049583 0.259 81.033546 3.438 87.023018 0.247 88.018227 0.551 89.038635 1.151 90.046501 0.471 91.054283 12.917 95.049225 0.648 95.060463 0.565 96.044434 10.37 97.028503 1.637 101.038658 5.813 102.033974 0.226 104.037003 0.404 104.049416 0.194 105.044815 1.414 106.028824 4.925 107.01284 0.453 109.028519 1.341 115.029167 0.279 115.054321 0.23 116.049553 2.048 117.057388 5.105 118.06517 5.751 119.049232 10.328 120.044411 0.3 121.039803 0.29 122.015129 0.261 123.055336 1.639 124.039406 2.44 125.038612 0.387 127.039085 1.974 128.049561 3.144 129.044815 7.593 130.040054 0.311 132.008072 0.229 133.039749 1.038 134.047348 0.218 135.031631 1.215 136.039413 4.137 137.034668 3.025 137.03862 0.192 138.033951 0.166 139.054382 0.334 140.049591 0.368 141.070068 0.177 142.065216 0.188 143.02417 0.24 143.06044 2.76 148.039551 0.206 149.034714 0.498 149.038651 0.332 149.058517 0.321 149.708801 0.413 149.712692 0.404 149.714249 0.868 149.716064 1.111 149.721512 0.478 149.725296 0.246 149.727463 0.275 149.730713 0.17 149.733994 0.18 150.042542 3.699 150.046494 0.566 151.050308 2.793 151.054321 0.768 152.034378 0.762 152.049561 0.436 152.062241 0.455 153.057449 0.547 154.065216 1.032 155.060425 0.31 155.073151 0.24 161.034714 13.51 161.038483 0.388 161.071091 0.717 162.029968 1.218 162.033936 0.304 162.042542 0.597 162.046631 0.252 163.054413 0.387 164.049667 2.216 165.044998 0.346 165.057526 0.282 166.065384 0.773 167.073135 0.435 168.068527 0.268 168.081055 0.599 169.065018 1.196 169.076279 0.191 170.060287 1.326 173.522247 0.584 173.524826 0.591 173.529083 0.349 175.041779 0.253 176.045776 0.179 176.049881 0.425 176.062225 0.191 177.053528 1.32 177.057556 1.042 178.06131 0.369 178.065384 3.442 179.045395 0.665 179.060623 1.22 179.072845 0.178 180.068405 0.318 180.08107 0.422 181.076294 0.842 182.060486 0.194 182.084213 0.367 183.068176 0.196 187.050354 0.261 188.049728 0.75 190.06543 0.659 191.060715 0.276 191.07312 0.31 192.068436 1.407 193.076279 1.753 194.060272 0.97 194.084183 0.307 195.078751 0.178 195.091919 1.639 196.075974 0.325 200.058441 0.165 201.066238 0.314 203.060715 1.885 204.055801 0.258 204.068542 1.403 205.076324 5.089 206.060303 10.035 206.071671 0.511 206.084213 0.334 207.068085 0.299 207.079437 2.672 208.063385 0.241 209.071182 0.358 211.063156 0.237 213.044983 0.345 215.06073 1.127 216.068665 0.283 217.063965 0.329 218.071701 0.441 219.079468 1.068 220.087311 4.466 221.071335 1.381 221.095154 0.539 222.06662 0.227 222.079315 0.372 222.102905 1.712 223.08696 1.069 230.071686 5.468 231.055664 0.345 231.079483 3.541 232.063614 0.28 232.08728 2.125 233.071274 0.992 233.095016 0.198 234.079178 0.259 235.074463 0.871 236.071121 0.278 236.082672 0.176 237.066254 2.165 238.07402 1.158 239.069031 0.234 242.071503 0.197 243.079529 0.302 246.066574 1.547 247.074417 1.747 248.082199 2.327 249.066086 0.313 249.089905 1.069 250.074005 0.757 250.091476 0.305 250.097748 22.365 251.069366 0.287 251.081879 4.061 258.066315 0.59 259.07431 1.493 260.082092 4.37 261.066193 1.84 275.06955 1.652 276.077179 22.368999 277.061401 0.628 277.085083 1.925 278.057373 0.379 278.070099 0.168 278.07489 0.48 278.085175 0.888 278.092804 100.0 278.10672 0.531 278.110718 0.715 292.108673 0.701 304.108429 7.845 336.13443 10.1 394.176544 10.841 END IONS BEGIN IONS TITLE=CCMSLIB00010139249 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139249 SCANS=9525 59.048859 9.854 91.053795 1.547 118.064873 4.192 136.039001 1.963 143.059738 1.7 161.034454 3.27 173.522827 1.972 173.525192 2.207 173.529083 1.303 205.07547 2.502 206.059769 2.572 207.079575 2.006 220.087448 1.622 222.102478 1.668 231.079498 1.699 232.087173 2.065 248.082367 3.232 250.097504 8.323 251.08255 1.611 260.081421 2.299 276.077179 12.263 277.085358 4.155 278.057373 1.418 278.092926 100.0 292.108673 2.619 304.108612 7.921 336.134491 14.353 394.176544 40.516998 END IONS BEGIN IONS TITLE=CCMSLIB00010139250 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139250 SCANS=9526 59.048859 10.844 91.053795 1.702 118.064873 4.613 136.039001 2.161 143.059738 1.871 161.034454 3.598 173.524292 2.086 205.07547 2.754 206.059769 2.83 207.079575 2.208 220.087448 1.785 222.102478 1.835 231.079498 1.87 232.087173 2.272 248.082367 3.557 250.097488 9.159 251.08255 1.773 260.081421 2.53 276.076996 13.494 277.085724 2.319 278.057373 1.561 278.092896 100.0 304.108215 4.635 END IONS BEGIN IONS TITLE=CCMSLIB00010139251 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139251 SCANS=9527 173.529083 3.216 278.09201 4.106 336.134521 10.915 394.176575 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139252 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139252 SCANS=9528 59.048859 6.2 173.522827 1.972 173.52597 2.207 250.097534 5.705 276.077667 4.555 277.085175 4.155 278.092957 100.0 292.108673 2.619 304.108826 7.921 336.134491 14.353 394.176514 1.527 END IONS BEGIN IONS TITLE=CCMSLIB00010139253 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139253 SCANS=9529 59.048824 11.136 118.064926 4.548 136.039093 3.436 161.034256 3.492 173.524292 4.169 206.059769 4.095 248.082947 3.694 250.097473 8.99 260.081787 4.762 276.076935 17.101999 278.057373 3.119 278.092682 100.0 304.108215 5.455 END IONS BEGIN IONS TITLE=CCMSLIB00010139255 PEPMASS=394.176 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=MCE-DRUG NAME=Erlotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139255 SCANS=9531 59.048828 6.05 173.522827 3.204 250.097336 7.032 276.077362 5.784 277.084564 3.194 278.092926 100.0 292.108704 2.52 304.108856 6.368 336.134613 13.572 END IONS BEGIN IONS TITLE=CCMSLIB00010139256 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139256 SCANS=9532 41.03867 2.012 50.015186 0.708 51.022991 3.843 53.002258 0.436 62.015156 0.625 63.022961 3.964 65.038589 71.956001 65.040642 0.57 75.022919 1.547 77.038559 1.21 89.038597 0.442 90.046417 0.459 91.05423 95.692001 91.05687 1.476 91.060402 0.62 93.033516 3.482 95.049126 1.212 98.015175 0.332 101.038574 0.289 102.04644 0.418 103.05426 2.568 105.033516 0.374 105.06974 0.417 111.04406 15.793 117.057327 0.636 118.041206 0.295 118.065285 0.256 119.049179 21.306999 119.051239 0.294 120.044388 2.768 121.028419 100.0 121.030617 1.834 121.033592 0.921 121.039474 11.759 122.015182 0.392 126.046532 0.318 128.062073 0.715 131.085526 1.146 133.028366 0.413 133.101242 4.693 133.11145 0.436 146.060074 3.047 147.044113 96.399002 147.047668 0.352 147.051102 0.826 149.715607 1.326 149.717865 0.646 150.046509 1.071 152.062164 1.275 162.018753 1.496 163.054291 0.451 172.039444 1.434 173.51712 0.697 173.523422 1.061 173.527252 0.264 173.53093 0.799 173.534378 0.371 174.046646 0.418 174.055283 0.376 175.0215 0.528 175.030197 0.395 175.03923 50.178001 175.04805 0.311 176.062286 1.691 177.057495 0.278 200.034409 0.824 210.055542 1.162 224.070953 0.598 228.04097 3.153 238.050766 0.981 248.071167 0.412 251.070511 0.628 252.065552 0.634 252.078217 0.908 253.122879 11.099 256.047363 1.82 266.082001 3.354 294.076874 3.646 304.074341 0.418 317.12912 0.555 334.155914 0.611 398.175262 0.404 426.170746 0.707 437.151459 1.102 454.176056 1.582 482.182098 0.906 END IONS BEGIN IONS TITLE=CCMSLIB00010139257 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139257 SCANS=9533 65.038429 10.907 91.054108 90.853996 91.060402 1.155 93.033531 1.208 95.049049 1.84 103.054276 1.488 105.06974 0.777 111.043938 10.31 119.049072 14.892 120.044228 2.459 121.028358 100.0 121.038696 9.07 131.085526 2.135 133.101257 8.741 133.11145 0.812 146.060028 5.371 147.044128 50.908001 149.71843 1.204 162.018753 2.786 172.039444 2.67 173.51712 1.298 173.53093 1.487 173.534378 0.691 175.0215 0.984 175.039291 51.238998 200.034409 1.534 210.055542 2.164 224.071182 1.019 228.04097 5.872 238.050766 1.827 248.071167 0.768 251.070511 1.169 253.122925 20.673 256.047363 3.389 266.082001 6.247 294.076874 6.791 304.074341 0.778 317.12912 1.034 334.155914 1.138 398.175262 0.753 426.170746 1.317 437.151459 2.052 454.176056 2.947 482.182098 1.688 END IONS BEGIN IONS TITLE=CCMSLIB00010139258 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139258 SCANS=9534 65.038414 10.907 91.054054 90.853996 91.060493 1.155 93.033531 1.208 95.048882 1.417 103.054276 1.488 111.043938 10.31 119.049072 14.892 120.044327 2.459 121.02832 100.0 121.038986 9.07 133.101135 1.154 146.060013 5.371 147.044098 50.908001 162.018707 2.786 172.039856 2.67 173.53038 1.487 175.039169 4.315 210.055542 2.164 238.050766 1.827 266.081787 6.145 END IONS BEGIN IONS TITLE=CCMSLIB00010139259 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139259 SCANS=9535 65.038666 0.838 91.054062 72.675003 91.060242 0.844 95.049011 2.352 105.06974 0.993 120.044083 2.746 121.028328 100.0 121.037025 1.896 131.085587 2.729 133.101166 11.172 133.11145 1.038 146.060089 1.715 147.044098 63.612999 162.018799 2.847 172.039139 2.59 173.51712 1.659 173.534378 0.883 175.0215 1.258 175.039215 47.548 200.034622 1.96 224.071182 1.302 228.041107 6.53 248.071167 0.982 251.070511 1.495 253.123032 20.183001 256.047699 1.712 266.082153 7.985 294.076996 6.644 304.074341 0.994 317.12912 1.321 334.155914 1.455 398.175262 0.962 437.149628 1.15 END IONS BEGIN IONS TITLE=CCMSLIB00010139260 PEPMASS=482.182 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=MCE-DRUG NAME=Pranlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc2c1oc(-c1n[nH]nn1)cc2=O)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139260 SCANS=9536 91.054283 76.087997 95.049225 3.287 120.044273 3.629 121.028564 54.030998 121.038559 2.242 131.085434 2.641 133.101364 16.785999 147.044296 41.459 149.71843 2.349 172.039032 2.361 173.531494 2.87 175.039352 100.0 200.03418 2.672 228.040848 11.461 253.122849 40.346001 256.047211 6.614 266.082336 3.253 294.076782 13.254 426.170746 2.571 437.152283 4.004 454.176056 5.751 482.182098 3.294 END IONS BEGIN IONS TITLE=CCMSLIB00010139261 PEPMASS=654.229 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=MCE-DRUG NAME=bromocriptine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139261 SCANS=9537 41.038689 0.784 55.054279 4.906 68.049477 2.016 69.069862 0.729 70.065018 10.068 82.065025 2.112 83.049103 12.185 84.080795 1.42 86.096321 1.851 111.091705 3.198 114.054993 2.654 124.112137 7.024 125.070984 1.436 126.127785 3.229 138.05513 0.681 139.054169 1.08 149.696243 0.722 149.700256 0.941 149.70459 1.732 149.709045 1.933 149.713196 1.566 149.715454 5.023 149.718094 2.729 149.722595 2.618 149.727005 1.649 149.731293 1.204 149.735519 0.821 149.739685 0.818 149.743683 0.668 149.756104 0.638 152.062073 3.963 152.070801 2.134 153.069916 0.894 153.138687 22.289 163.123123 1.125 164.062302 1.394 166.065308 1.833 167.073105 1.926 169.064865 1.344 173.519852 3.075 173.521896 2.627 173.524048 3.788 173.526901 1.24 173.529205 2.987 178.065399 9.9 179.073227 6.95 180.05719 2.948 180.080978 3.047 181.088959 3.745 181.133728 16.292 190.065414 3.946 191.073151 12.261 192.068192 1.761 192.080948 4.559 193.08902 3.863 194.096497 1.352 196.099899 2.697 205.076355 4.927 206.060501 30.582001 206.084 5.619 207.068268 100.0 207.091949 27.292 209.128616 12.323 211.144379 6.381 219.092041 1.103 220.09996 3.35 221.107788 30.304001 222.115616 33.252998 223.087143 5.011 224.095093 12.822 231.975967 2.308 244.983902 4.497 245.991638 0.621 249.102295 1.564 255.975952 2.248 257.991852 27.191999 259.000702 1.534 259.996765 2.124 266.127991 2.154 268.981812 1.407 268.984497 2.831 269.992035 5.689 272.008362 2.181 275.018524 7.576 285.003265 2.653 285.98642 13.228 286.009949 1.086 286.013733 3.58 291.170502 35.841 299.019043 8.867 301.033844 59.494999 303.013031 34.409 329.02832 3.063 337.033569 0.691 339.049255 2.265 346.054749 62.833 355.044434 3.079 383.038971 15.3 426.081726 5.468 654.229797 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010139262 PEPMASS=654.229 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=MCE-DRUG NAME=bromocriptine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139262 SCANS=9538 70.064972 10.068 82.064934 2.112 83.049004 4.932 86.096321 1.851 124.112244 1.923 149.717941 2.729 152.070801 2.134 153.138733 10.044 167.073166 1.926 173.519547 3.075 173.529205 2.987 178.065613 5.699 179.073395 6.95 180.057465 1.799 180.080963 3.047 181.08902 3.745 181.133759 10.867 190.065628 3.946 191.073181 12.261 192.080948 4.559 193.089066 3.863 196.099899 2.697 205.076965 2.123 206.060547 30.582001 206.083527 2.949 207.068314 100.0 207.09198 27.292 209.128464 5.554 211.144379 6.381 220.100113 3.35 221.107925 30.304001 222.115692 33.252998 223.087173 5.011 224.095184 12.822 231.975952 2.308 244.984055 4.497 249.102295 1.564 255.975937 2.248 257.992035 27.191999 259.001801 1.534 259.996765 2.124 266.127991 2.154 268.981812 1.407 268.984985 2.831 269.992157 5.689 272.008362 2.181 275.018524 7.576 285.003632 2.653 285.98642 13.228 286.013733 3.58 291.170441 35.841 299.019226 8.867 301.033844 59.494999 303.013 34.409 329.02832 3.063 339.049255 2.265 346.054749 62.833 383.03891 15.3 426.081726 5.468 654.229797 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010139263 PEPMASS=654.229 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=MCE-DRUG NAME=bromocriptine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139263 SCANS=9539 70.064964 10.068 82.064934 2.112 83.048973 4.932 86.096321 1.851 124.112244 1.923 152.071716 1.418 153.138733 10.044 167.073166 1.926 173.528839 2.987 178.065613 5.699 179.073395 6.95 180.057465 1.799 180.080963 3.047 181.08902 3.745 181.13385 10.867 190.065628 3.946 191.073181 12.261 192.080948 4.559 193.089066 3.863 196.099899 2.697 205.076965 2.123 206.060577 30.582001 206.083527 2.949 207.068359 100.0 207.09198 27.292 209.128555 2.268 211.144608 6.381 220.100113 3.35 221.108002 30.304001 222.115753 33.252998 223.087173 5.011 224.095184 12.822 231.975952 2.308 244.984055 4.497 255.975937 2.248 257.992035 27.191999 259.001801 1.534 259.996765 2.124 268.984985 2.831 269.992157 5.689 272.008362 2.181 275.018951 7.576 285.003632 2.653 285.986603 8.571 286.013733 3.58 299.019226 8.867 301.034729 19.238001 303.013794 7.594 END IONS BEGIN IONS TITLE=CCMSLIB00010139264 PEPMASS=654.229 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=MCE-DRUG NAME=bromocriptine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139264 SCANS=9540 70.064987 10.011 83.04908 2.838 152.07019 3.397 173.529617 4.134 181.13353 7.568 206.060257 6.024 207.067917 21.393999 209.128433 8.84 211.144135 9.692 221.107086 4.203 222.114532 3.019 249.102295 2.489 266.127991 3.429 268.981812 2.239 275.018097 11.985 285.986328 21.052999 291.170349 57.042 299.019257 2.167 301.033478 94.686996 303.012787 54.762001 329.02832 4.874 339.049255 3.605 346.054443 100.0 383.038422 24.35 426.081543 7.416 END IONS BEGIN IONS TITLE=CCMSLIB00010139265 PEPMASS=654.229 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=MCE-DRUG NAME=bromocriptine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139265 SCANS=9541 149.717941 6.865 173.519547 7.735 285.986176 5.037 291.170654 42.389 301.03418 29.059 303.013245 15.382 346.055267 100.0 383.039825 19.642 426.081879 13.753 654.229797 6.673 END IONS BEGIN IONS TITLE=CCMSLIB00010139266 PEPMASS=160.112 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=MCE-DRUG NAME=pargyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)Cc1ccccc1 INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139266 SCANS=9542 41.025993 0.151 41.038666 0.808 42.033833 0.235 44.049454 0.892 44.97934 0.11 45.987206 0.098 46.975151 0.076 46.994984 0.669 47.982937 0.074 47.994389 0.117 47.998348 0.153 48.990768 0.686 49.994106 0.175 50.015182 0.516 51.023006 3.945 52.030777 0.023 53.002258 0.079 53.038666 0.047 54.010071 0.131 55.017902 0.067 56.049397 2.493 56.054325 0.056 61.007343 0.024 61.010563 0.375 62.010124 0.106 62.014694 0.537 62.018356 0.227 62.989815 0.123 63.006363 0.416 63.022942 4.308 63.99765 2.211 64.001465 0.043 64.009727 0.354 64.014206 0.145 64.030853 0.039 64.985687 0.104 64.99707 0.467 65.001045 0.65 65.017616 0.076 65.034271 0.055 65.036552 0.1 65.038567 35.116001 65.041939 0.24 65.044533 0.251 65.048897 0.067 65.993439 2.678 66.001831 0.152 66.996788 0.613 67.001022 0.047 67.041573 0.04 68.049362 2.38 70.957787 0.051 72.936935 0.055 74.01506 0.061 75.022942 0.056 76.030731 0.084 77.038559 0.068 78.046379 0.228 79.021111 4.241 79.026146 0.074 79.029373 0.07 80.020393 1.021 80.024521 3.462 80.03553 0.034 81.016899 5.204 81.025528 0.313 82.020271 3.631 82.028984 0.186 82.064911 0.102 89.038773 0.126 90.046539 0.082 90.947838 0.047 91.001251 0.02 91.04213 0.051 91.046638 0.299 91.048859 0.17 91.050896 0.116 91.054153 100.0 91.057014 0.975 91.060379 1.285 91.064339 1.352 91.067223 0.899 91.071358 0.39 91.075066 0.193 91.078812 0.12 91.082687 0.073 91.086708 0.068 95.049149 0.224 102.046379 0.43 103.054169 0.083 105.04467 0.039 105.070206 0.045 114.986298 0.135 115.054283 0.094 116.062202 0.052 117.069931 0.069 118.001358 0.041 118.065559 0.051 120.080772 0.096 123.991974 0.07 126.046356 0.066 127.054253 0.124 128.062073 2.05 128.064301 0.028 129.069931 2.148 129.072235 0.023 130.065186 0.211 131.072952 0.058 131.085632 0.475 132.081192 0.074 134.919601 0.044 143.073013 0.078 144.080902 0.472 144.98735 0.046 145.065186 0.099 145.088898 0.354 149.714417 0.047 150.951263 0.09 155.061737 0.038 158.097733 0.041 160.112396 5.376 168.961395 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010139267 PEPMASS=160.112 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=MCE-DRUG NAME=pargyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)Cc1ccccc1 INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139267 SCANS=9543 41.025993 0.151 41.038593 0.236 42.03381 0.235 44.049454 0.892 44.97934 0.11 45.987206 0.098 46.975151 0.076 46.994984 0.669 47.982937 0.074 47.994389 0.117 47.998348 0.153 48.990768 0.686 49.994106 0.175 51.023075 0.151 56.049397 2.493 56.054325 0.056 61.010563 0.375 62.010124 0.106 62.013969 0.333 62.018356 0.227 62.989815 0.123 63.006363 0.416 63.022636 0.325 63.99765 2.211 64.001465 0.043 64.009727 0.354 64.014206 0.145 64.985687 0.104 64.99707 0.467 65.001045 0.65 65.017616 0.076 65.034271 0.055 65.038475 13.513 65.042496 0.24 65.044662 0.251 65.048897 0.067 65.993439 2.678 66.001831 0.152 66.996788 0.613 67.001022 0.047 67.041573 0.04 68.049362 2.38 70.957787 0.051 72.936935 0.055 79.021111 4.241 79.026146 0.074 79.029373 0.07 80.020393 1.021 80.024521 3.462 80.03553 0.034 81.016899 5.204 81.025528 0.313 82.020271 3.631 82.028984 0.186 82.064911 0.102 89.038933 0.101 90.046539 0.082 90.947838 0.047 91.046806 0.299 91.05407 100.0 91.060341 1.285 91.064339 1.352 91.067223 0.899 91.071358 0.39 91.075066 0.193 91.078842 0.12 91.082687 0.073 91.086708 0.068 95.049301 0.073 103.054001 0.062 105.070206 0.045 114.986298 0.135 115.054337 0.072 116.062317 0.052 117.069962 0.069 118.001358 0.041 118.065559 0.051 120.080772 0.096 123.991974 0.07 127.054565 0.058 128.06221 0.668 129.070007 2.148 130.065369 0.108 131.072891 0.051 131.085663 0.475 132.081192 0.074 134.919601 0.044 144.081116 0.223 144.98735 0.046 145.065521 0.099 145.088913 0.354 150.951263 0.09 155.061737 0.038 158.097733 0.041 160.112396 5.376 168.961395 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010139268 PEPMASS=160.112 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=MCE-DRUG NAME=pargyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)Cc1ccccc1 INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139268 SCANS=9544 41.025993 0.173 41.038582 0.269 42.033825 0.268 44.049469 0.323 44.97934 0.126 45.987206 0.112 46.975151 0.087 46.99498 0.763 47.982937 0.084 47.994389 0.133 47.998348 0.175 48.990768 0.782 49.994106 0.199 51.022991 0.172 56.049408 0.501 61.010551 0.428 62.010056 0.121 62.013962 0.38 62.018341 0.259 62.989815 0.14 63.006367 0.475 63.02272 0.371 63.99765 2.522 64.001465 0.049 64.009735 0.403 64.01416 0.165 64.985687 0.119 64.99707 0.533 65.001053 0.742 65.017616 0.087 65.034271 0.062 65.038467 15.409 65.042496 0.273 65.044662 0.287 65.046486 0.157 65.048897 0.076 65.993439 3.053 66.001831 0.174 66.996788 0.699 67.001022 0.054 67.041573 0.046 68.049393 0.43 70.957787 0.058 72.936935 0.063 79.021118 1.481 80.020409 0.325 80.024536 1.274 81.016922 1.894 81.025551 0.109 82.020294 1.275 82.028954 0.074 89.038834 0.115 90.046463 0.085 90.947838 0.053 91.054077 100.0 91.060364 1.314 91.064331 1.375 91.067223 0.932 91.07132 0.41 91.075188 0.198 91.078781 0.115 91.08268 0.066 95.049301 0.083 103.054001 0.071 115.054337 0.082 117.069923 0.064 127.054565 0.067 128.062195 0.644 130.065399 0.08 134.919617 0.05 144.081024 0.161 145.065323 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010139269 PEPMASS=160.112 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=MCE-DRUG NAME=pargyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)Cc1ccccc1 INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139269 SCANS=9545 41.026028 0.066 41.038635 0.057 42.033813 0.164 44.049469 0.601 46.995037 0.036 48.990788 0.036 51.023361 0.044 56.049435 1.545 56.054352 0.038 61.010605 0.241 62.010284 0.046 62.013962 0.138 62.018398 0.144 63.006363 0.205 63.021893 0.037 63.997658 0.674 64.009743 0.176 64.014297 0.068 64.997063 0.156 65.00106 0.179 65.038582 0.431 65.993462 0.731 66.001831 0.057 66.996773 0.173 67.04158 0.036 68.0494 1.459 79.021149 3.396 79.026115 0.059 79.029327 0.043 80.020416 0.777 80.024551 2.907 80.03553 0.034 81.016937 4.336 81.025566 0.254 82.020309 2.984 82.029053 0.123 82.064941 0.041 89.038986 0.069 90.046509 0.082 91.046829 0.299 91.054092 100.0 91.060074 1.285 91.064346 1.327 91.067253 0.899 91.071472 0.39 91.074898 0.176 91.078926 0.12 91.082695 0.073 91.086777 0.068 105.070473 0.037 114.986275 0.055 116.062317 0.052 117.069939 0.062 118.065536 0.051 120.080879 0.069 123.992355 0.042 128.062241 0.668 129.070023 1.037 130.065308 0.108 131.072891 0.051 131.085678 0.2 134.919586 0.038 144.081116 0.223 145.065186 0.099 145.088989 0.17 150.95076 0.051 155.061737 0.038 160.112396 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010139270 PEPMASS=160.112 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=MCE-DRUG NAME=pargyline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)Cc1ccccc1 INCHI=InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 INCHIAUX=DPWPWRLQFGFJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139270 SCANS=9546 41.025963 0.075 42.033779 0.179 44.049435 0.997 56.049374 2.788 56.052658 0.061 56.054306 0.062 61.010494 0.106 62.014046 0.055 62.018288 0.051 63.006332 0.083 63.997631 0.167 64.009666 0.062 65.000946 0.06 65.038544 0.126 65.993401 0.178 68.049339 2.662 79.02108 4.742 79.026169 0.083 79.029396 0.078 80.02037 1.142 80.02449 3.871 81.016861 5.818 81.025497 0.35 82.020241 4.059 82.028954 0.208 82.064896 0.114 89.03904 0.062 90.046677 0.073 91.046791 0.327 91.054047 100.0 91.060646 1.173 91.064346 1.512 91.067184 0.916 91.071274 0.412 91.075119 0.216 91.078804 0.113 91.086624 0.059 105.069984 0.05 114.986305 0.151 117.070007 0.077 118.001358 0.045 118.065582 0.056 120.080696 0.107 123.991745 0.078 128.062195 0.421 129.069992 2.402 130.06543 0.095 131.085663 0.531 132.081192 0.083 144.081223 0.129 144.98735 0.052 145.066666 0.049 145.088882 0.395 150.951553 0.1 158.097733 0.046 160.112396 6.01 168.961395 0.047 END IONS BEGIN IONS TITLE=CCMSLIB00010139271 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=MCE-DRUG NAME=CYTISINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 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=3 SPECTRUMID=CCMSLIB00010139271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139271 SCANS=9547 41.038681 0.28 42.03381 0.96 44.049343 25.834999 44.051636 1.366 44.053951 0.274 45.986961 0.116 46.994858 0.336 47.777851 0.137 47.780605 0.202 50.015175 0.131 51.022987 1.864 52.018257 0.093 52.0308 0.469 53.038635 3.821 54.033875 0.269 55.017857 0.393 55.054279 3.499 56.049465 0.302 61.010433 0.453 62.018276 0.522 63.022972 0.076 63.997494 0.382 65.038605 1.46 66.033852 0.414 66.046471 0.044 67.041443 0.176 67.054207 0.169 68.049339 0.224 70.06488 0.614 75.022926 0.111 77.038597 7.576 77.040627 0.15 78.033852 1.713 78.046402 2.292 79.020988 1.119 79.041649 1.361 79.054214 1.543 80.049469 4.816 80.051643 0.088 81.033562 0.256 81.05732 0.175 82.06485 1.808 88.030731 0.064 89.038597 0.232 90.04644 0.046 91.041718 0.385 91.054253 3.421 92.049492 0.925 93.05732 0.324 93.069908 2.534 94.028816 0.454 94.065109 0.379 95.049171 7.604 95.051987 0.116 96.044411 3.284 102.046432 0.478 103.054268 12.897 103.057434 0.197 104.049492 7.441 104.05323 0.076 105.033539 0.092 105.044769 1.207 105.057327 6.909 105.06089 0.088 105.069901 0.508 106.065102 0.938 108.044411 0.233 109.052231 0.888 110.060043 0.572 114.033859 0.048 115.04171 0.106 115.054237 0.31 116.04953 0.125 117.057373 0.465 117.069809 0.479 118.065163 1.589 119.049187 0.049 119.072975 0.19 120.044495 0.258 120.075653 0.053 120.080818 10.854 120.082909 0.062 120.085876 0.089 120.090881 0.089 121.064941 0.076 122.060074 0.732 126.046585 0.046 126.054977 0.344 128.049545 0.393 128.062073 0.067 130.040207 0.048 130.065201 4.439 131.049301 0.269 131.073257 0.1 132.044434 0.451 132.080933 0.244 133.052261 14.453 133.054901 0.107 133.058197 0.101 134.060059 2.552 134.096436 0.679 141.057419 0.08 143.072876 0.167 144.080902 0.295 145.06488 0.192 146.060165 2.022 147.067932 1.05 148.057175 0.042 148.062851 0.113 148.066711 0.194 148.068741 0.466 148.075745 100.0 148.082703 0.907 148.086609 0.486 148.089569 0.063 148.09259 0.066 148.103516 0.246 149.715317 0.128 149.717499 0.061 154.065308 0.11 155.060333 0.09 160.07579 0.351 162.091431 5.988 174.091705 0.256 178.957901 0.127 179.954529 0.318 180.954514 0.118 191.077438 0.534 191.085526 0.47 191.118088 85.494003 191.149902 0.438 191.159225 0.639 191.170624 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010139272 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=MCE-DRUG NAME=CYTISINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 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=3 SPECTRUMID=CCMSLIB00010139272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139272 SCANS=9548 42.033699 1.123 44.049343 30.218 44.051636 1.597 44.053951 0.321 45.986961 0.135 46.994858 0.393 47.777851 0.16 47.780605 0.236 53.03841 0.226 55.017658 0.134 55.054008 0.253 56.049301 0.184 61.010433 0.53 62.018257 0.61 63.997494 0.447 65.038422 0.147 67.041374 0.206 67.054092 0.15 68.049164 0.262 70.06488 0.718 79.020988 1.308 79.053917 0.537 80.049202 1.141 82.06485 2.115 91.053993 0.452 92.049133 0.11 93.05719 0.145 93.069618 0.414 94.064934 0.26 95.04892 0.204 96.044189 0.399 103.054054 0.942 104.049324 0.42 105.057167 0.421 105.069748 0.256 106.064941 0.847 108.044319 0.169 109.052032 0.342 110.059883 0.408 115.054245 0.363 117.05748 0.221 117.069763 0.56 118.064987 0.421 119.072845 0.158 120.080643 2.098 120.090881 0.104 122.059967 0.47 126.054932 0.403 130.065125 0.772 131.073364 0.117 132.04422 0.121 132.081039 0.214 133.05217 3.163 134.059982 2.123 134.096375 0.443 143.072708 0.195 144.080963 0.345 145.06488 0.225 146.06012 1.42 147.067856 1.228 148.075668 37.931 148.086594 0.568 148.103516 0.287 149.716522 0.117 155.060333 0.105 160.07579 0.41 162.091492 1.763 174.091705 0.299 178.957901 0.148 179.954529 0.372 180.954514 0.138 191.077438 0.625 191.085526 0.55 191.118088 100.0 191.149902 0.512 191.159225 0.747 191.170624 0.285 END IONS BEGIN IONS TITLE=CCMSLIB00010139273 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=MCE-DRUG NAME=CYTISINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 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=3 SPECTRUMID=CCMSLIB00010139273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139273 SCANS=9549 42.033684 3.718 44.049316 100.0 44.051628 5.286 44.052658 3.138 44.053963 1.061 44.055321 0.347 45.986961 0.447 46.994831 1.3 53.03841 0.748 55.017658 0.442 55.054008 0.837 56.049301 0.61 61.010384 1.384 62.018192 1.688 63.997459 1.478 65.038422 0.485 67.041374 0.682 67.054092 0.498 68.049164 0.866 70.064873 2.083 79.020935 2.104 79.053917 1.778 80.049194 3.776 82.064835 6.998 91.053993 1.497 92.049133 0.363 93.05719 0.479 93.069618 1.37 94.065041 0.862 95.04892 0.673 96.044189 1.321 103.054008 3.117 104.049324 1.389 105.057167 1.392 105.06974 0.848 106.064911 2.803 108.044319 0.558 109.052032 1.131 110.05986 1.349 115.054245 1.201 117.05748 0.732 117.069786 1.853 118.064987 1.393 119.072845 0.523 120.08065 6.944 120.090881 0.344 122.05999 1.555 126.054932 1.333 130.065094 2.555 131.073364 0.389 132.044312 0.399 132.081039 0.708 133.0522 10.468 134.059998 7.025 134.096405 1.464 143.072708 0.646 144.080917 1.141 145.06488 0.744 146.06015 4.699 147.067902 4.064 148.075729 73.833 148.10379 0.559 155.060333 0.349 160.076065 1.318 162.091599 5.305 174.092026 0.494 191.118317 5.774 END IONS BEGIN IONS TITLE=CCMSLIB00010139274 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=MCE-DRUG NAME=CYTISINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 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=3 SPECTRUMID=CCMSLIB00010139274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139274 SCANS=9550 44.049389 3.154 44.051647 0.111 47.777851 0.16 47.780605 0.236 61.010429 0.27 62.018295 0.395 79.021004 1.308 148.075684 11.032 149.716522 0.117 178.957901 0.148 179.954529 0.372 180.954514 0.138 191.077438 0.625 191.085526 0.55 191.118088 100.0 191.149902 0.512 191.159225 0.747 191.170624 0.285 END IONS BEGIN IONS TITLE=CCMSLIB00010139275 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=MCE-DRUG NAME=CYTISINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 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=3 SPECTRUMID=CCMSLIB00010139275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139275 SCANS=9551 42.033737 1.166 44.049366 76.046997 44.051643 3.004 44.052692 2.284 44.05394 0.842 44.055241 0.332 46.994896 0.652 61.010471 1.397 62.018291 1.609 63.997547 0.776 70.06488 1.892 79.020996 2.338 80.049255 0.509 82.06488 3.433 94.064728 0.372 103.054298 0.423 105.069756 0.335 106.065086 0.463 110.059914 0.69 117.069687 0.398 120.080612 1.962 122.059914 0.586 130.065262 0.406 132.044098 0.266 133.052078 2.32 134.059952 1.995 134.096298 0.495 144.081085 0.286 146.060043 1.562 147.067749 1.258 148.075623 100.0 148.086594 1.498 148.103348 0.758 160.075531 1.081 162.0914 4.649 174.091537 0.789 191.118103 38.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010139276 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139276 SCANS=9552 41.038528 2.659 42.033768 0.156 43.054195 3.347 44.049419 26.159 44.051632 0.785 44.053932 0.23 54.033905 0.055 58.06498 0.583 65.038574 0.289 66.046394 0.276 86.089668 0.389 86.096161 100.0 86.102211 1.756 86.105629 1.909 86.108307 0.967 86.112 0.388 86.115524 0.21 86.119102 0.144 91.054169 0.377 92.0495 0.069 93.057243 1.098 108.080666 0.463 109.064735 0.322 118.065048 0.304 136.075668 1.167 149.715134 0.183 149.718048 0.111 173.521866 0.057 173.525009 0.079 173.526199 0.091 221.006393 0.157 221.165344 9.875 END IONS BEGIN IONS TITLE=CCMSLIB00010139277 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139277 SCANS=9553 41.038528 2.659 42.033768 0.156 43.054195 3.347 44.049419 26.159 44.051632 0.785 44.053932 0.23 58.06498 0.583 86.089668 0.389 86.096161 100.0 86.102211 1.756 86.105629 1.909 86.108307 0.967 86.112 0.388 86.115524 0.21 86.119102 0.144 91.0541 0.377 93.057114 1.004 108.080605 0.463 109.064705 0.322 118.06501 0.304 136.075638 0.9 173.527161 0.091 221.006393 0.157 221.165344 9.875 END IONS BEGIN IONS TITLE=CCMSLIB00010139278 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139278 SCANS=9554 41.038525 8.081 42.033768 0.473 43.054176 10.173 44.049419 79.511002 44.051632 2.386 44.053932 0.7 58.06498 1.771 86.096214 100.0 86.102257 0.984 86.105698 1.525 86.108292 0.893 91.0541 1.146 93.057114 3.052 108.080605 1.406 109.064705 0.978 118.06501 0.923 136.075699 1.042 END IONS BEGIN IONS TITLE=CCMSLIB00010139279 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139279 SCANS=9555 43.054356 0.196 44.049366 1.216 86.089668 0.404 86.096092 100.0 86.102295 1.825 86.10556 1.984 86.10833 1.003 86.111847 0.403 86.115479 0.218 86.119102 0.15 136.075562 0.622 221.006393 0.163 221.165314 10.264 END IONS BEGIN IONS TITLE=CCMSLIB00010139280 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139280 SCANS=9556 41.038635 0.095 43.054394 0.16 44.049438 2.223 86.096214 100.0 86.102066 1.123 86.105705 1.459 86.108284 0.967 86.112152 0.387 86.11557 0.202 136.075653 0.9 173.527161 0.091 221.165482 2.608 END IONS BEGIN IONS TITLE=CCMSLIB00010139281 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139281 SCANS=9557 41.038525 8.081 42.033756 0.473 43.054176 10.173 44.049412 79.511002 44.051628 2.386 44.052757 1.754 44.053913 0.7 58.064991 1.771 86.096199 100.0 86.102394 0.977 86.105682 1.525 86.108276 0.893 91.054077 1.146 93.057114 3.052 108.08065 1.406 109.064728 0.878 118.064987 0.923 136.075607 1.009 END IONS BEGIN IONS TITLE=CCMSLIB00010139282 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139282 SCANS=9558 43.054359 0.196 44.049355 1.216 86.089668 0.404 86.096062 100.0 86.102158 1.825 86.105522 1.984 86.108307 1.003 86.111847 0.403 86.115341 0.218 86.119102 0.15 136.075485 0.622 221.165253 10.264 END IONS BEGIN IONS TITLE=CCMSLIB00010139283 PEPMASS=221.165 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=MCE-DRUG NAME=prilocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1ccccc1C INCHI=InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) INCHIAUX=MVFGUOIZUNYYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139283 SCANS=9559 43.054386 0.16 44.049435 2.223 86.096207 100.0 86.102135 1.123 86.10569 1.459 86.108284 0.967 86.112144 0.387 86.115494 0.202 136.075638 0.9 221.165436 2.608 END IONS BEGIN IONS TITLE=CCMSLIB00010139284 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139284 SCANS=9560 41.0387 0.699 55.054302 5.367 67.05426 12.373 69.069862 2.766 79.054298 0.664 81.069939 0.974 83.085579 0.937 91.054321 0.442 93.069923 2.593 95.085533 27.106001 105.069908 0.307 109.101242 1.692 117.057373 0.366 130.06514 0.468 131.072937 0.377 132.068192 0.612 132.080795 0.453 143.072983 0.484 144.068192 0.358 144.08078 0.849 145.075974 0.36 145.088684 0.59 147.055344 0.493 149.700638 0.433 149.703049 0.308 149.70752 0.728 149.711411 0.615 149.713287 0.355 149.715912 2.22 149.718781 1.486 149.721558 0.5 149.723724 0.279 149.726196 0.755 149.731567 0.454 149.7341 0.298 156.068192 0.842 156.080933 0.649 157.076202 0.872 157.088623 0.56 158.047379 0.321 158.084 0.45 158.096603 0.444 159.055466 0.664 159.091904 0.328 159.104431 0.475 160.063217 0.452 161.070969 0.444 167.073029 0.627 168.080902 0.709 169.076187 1.172 169.088745 0.466 170.084045 2.151 170.096497 0.596 171.05545 1.477 171.091766 1.648 171.10437 0.289 172.063309 2.557 173.071106 0.871 173.107727 0.552 173.517273 0.865 173.523544 1.172 173.526031 0.926 180.068268 0.398 181.076218 0.61 181.08873 0.88 182.08403 1.491 182.096588 1.615 183.055481 4.255 183.091873 2.165 183.104263 0.355 184.063324 1.552 184.099625 0.625 184.112259 0.738 185.071152 4.142 185.107483 1.309 186.078964 3.207 187.086777 2.979 193.076141 0.294 194.096542 0.294 195.05542 3.275 195.091797 1.522 195.104568 0.378 196.063202 0.925 196.099625 3.939 196.112198 1.538 197.071075 5.071 197.107483 12.378 197.120026 1.204 198.078873 5.181 198.115265 1.051 199.086746 10.492 200.094589 1.829 201.102371 8.73 205.07634 0.302 206.083923 0.346 208.06337 1.36 208.11235 0.316 209.071167 34.348 209.107529 1.19 210.079071 1.216 210.115417 0.421 210.127823 0.418 211.086838 5.147 211.123276 2.505 212.094666 0.873 212.130981 1.281 213.102478 14.663 214.110336 0.509 215.117752 0.272 222.079102 0.592 223.086884 13.52 223.123352 0.839 224.094711 3.446 225.1026 4.57 225.138733 0.351 226.110321 2.736 227.118088 2.35 235.086731 0.391 236.09462 0.554 237.102554 3.574 237.138809 1.691 238.110199 0.4 238.159241 0.613 239.118118 16.157 240.126007 0.411 241.13353 0.769 242.142029 0.325 249.102554 0.499 250.110519 0.395 251.118088 2.242 251.154404 1.184 252.125916 0.681 252.162231 1.3 252.174805 0.414 253.133728 1.574 253.170258 0.736 253.182251 0.321 254.141174 0.278 254.190613 0.987 255.149414 2.398 265.13382 3.216 266.141418 0.544 267.149536 0.637 267.185883 2.444 269.201355 0.681 279.149567 1.765 280.157471 1.632 281.165283 3.724 293.16507 0.694 295.161255 0.676 295.180847 100.0 295.200439 0.612 296.188721 16.466999 351.243103 16.098 388.213409 6.027 389.221069 3.165 444.27594 6.132 462.286377 20.934 END IONS BEGIN IONS TITLE=CCMSLIB00010139285 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139285 SCANS=9561 69.069542 1.006 95.085129 7.357 173.517273 1.155 173.521622 1.449 187.086838 1.28 199.086594 1.54 201.102158 4.505 209.070801 1.39 212.130814 1.251 213.102219 5.055 225.103043 1.557 226.110046 1.319 227.117889 1.094 239.11795 8.081 241.133072 0.833 255.149399 3.2 267.185638 1.747 269.201355 0.909 280.157654 1.096 281.165344 4.454 295.181091 100.0 296.188782 21.979 351.243347 19.790001 388.213654 7.006 389.2211 3.793 444.27594 8.185 462.286377 27.940001 END IONS BEGIN IONS TITLE=CCMSLIB00010139286 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139286 SCANS=9562 69.069542 1.006 95.085129 7.357 173.518005 1.155 173.522491 1.381 187.086838 1.28 199.086594 1.54 201.102158 4.505 209.070801 1.39 212.130814 1.251 213.102219 5.055 225.103043 1.557 226.110046 1.319 227.117889 1.094 239.11795 8.081 241.133072 0.833 255.149231 3.2 267.185638 1.747 280.157654 1.096 281.165344 4.454 295.181 100.0 296.188721 21.979 351.243408 3.673 END IONS BEGIN IONS TITLE=CCMSLIB00010139287 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139287 SCANS=9563 173.517166 4.037 388.213226 8.258 444.275604 29.292999 462.286377 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139288 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139288 SCANS=9564 173.516434 0.852 173.520798 1.487 255.149796 1.473 269.201355 0.933 295.181152 100.0 296.188904 9.651 351.243347 20.316 388.213776 7.192 389.2211 3.894 444.277374 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010139289 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139289 SCANS=9565 69.069542 1.006 95.085129 7.357 173.522491 1.381 187.086838 1.28 199.086594 1.54 201.102081 4.505 209.070801 1.39 212.130814 1.251 213.102264 5.055 225.103043 1.557 226.110046 1.319 227.117889 1.094 239.117981 8.081 241.133072 0.833 255.149231 3.2 267.185638 1.747 280.157654 1.096 281.165436 4.454 295.181 100.0 296.18869 21.979 351.243408 3.673 END IONS BEGIN IONS TITLE=CCMSLIB00010139290 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139290 SCANS=9566 173.51709 4.037 388.213226 8.258 444.275574 29.292999 462.286255 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139291 PEPMASS=462.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Edicotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139291 SCANS=9567 173.520798 1.487 255.149796 1.473 269.201355 0.933 295.181213 100.0 296.188904 9.651 351.243286 20.316 388.213562 7.192 389.2211 3.894 444.277374 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010139292 PEPMASS=489.285 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=MCE-DRUG NAME=Hydrocortisone buteprate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 INCHIAUX=FOGXJPFPZOHSQS-AYVLZSQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139292 SCANS=9568 51.022987 11.86 57.033401 77.357002 65.038582 7.612 77.038567 17.385 78.046387 6.553 89.038567 5.596 91.054237 17.539 95.049118 22.547001 97.064575 12.379 102.046379 9.702 103.054253 3.988 105.044716 5.964 115.038879 22.605 115.054237 36.174 121.06469 100.0 123.080116 12.04 126.046364 7.268 128.062012 26.096001 141.070343 9.682 143.0858 17.517 145.100861 15.594 149.705475 5.976 149.715942 25.989 149.719589 10.011 149.728271 5.541 157.101669 9.944 159.117065 9.192 163.111191 10.659 169.101151 5.715 173.522034 11.137 173.524734 18.561001 173.530472 13.36 183.116821 4.221 185.132935 12.633 191.085663 4.58 249.1642 5.533 267.175354 19.589001 269.190918 12.332 276.151123 6.422 287.202271 9.939 291.175232 26.612 309.185455 34.588001 327.196594 24.99 345.206421 31.148001 401.233093 11.066 END IONS BEGIN IONS TITLE=CCMSLIB00010139293 PEPMASS=489.285 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=MCE-DRUG NAME=Hydrocortisone buteprate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 INCHIAUX=FOGXJPFPZOHSQS-AYVLZSQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139293 SCANS=9569 57.033344 100.0 97.064575 16.002001 115.038879 29.222 121.064598 58.266998 123.080116 15.564 141.070343 12.515 143.085831 22.643999 145.100861 20.158001 157.101669 12.855 159.117065 11.882 163.111191 13.779 173.524704 23.993999 173.530472 17.271 185.132935 16.330999 267.175354 25.322001 269.190918 15.941 287.202271 12.848 291.175293 34.402 309.185638 44.712002 327.19693 32.305 345.206421 40.265999 401.233093 14.305 END IONS BEGIN IONS TITLE=CCMSLIB00010139294 PEPMASS=489.285 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=MCE-DRUG NAME=Hydrocortisone buteprate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 INCHIAUX=FOGXJPFPZOHSQS-AYVLZSQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139294 SCANS=9570 57.033367 100.0 97.064575 16.002001 121.064659 58.266998 123.080116 15.564 141.070343 12.515 143.085831 22.643999 145.100861 20.158001 157.101669 12.855 159.117065 11.882 163.111191 13.779 173.524704 23.993999 185.132828 13.859 END IONS BEGIN IONS TITLE=CCMSLIB00010139295 PEPMASS=489.285 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=MCE-DRUG NAME=Hydrocortisone buteprate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 INCHIAUX=FOGXJPFPZOHSQS-AYVLZSQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139295 SCANS=9571 57.033333 100.0 115.038956 35.771 121.064522 54.825001 173.530472 21.141001 185.133011 19.990999 267.175659 30.997 269.191132 18.032 291.175598 33.089001 309.185425 44.747002 327.19696 39.544998 345.205872 28.171 END IONS BEGIN IONS TITLE=CCMSLIB00010139296 PEPMASS=489.285 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=MCE-DRUG NAME=Hydrocortisone buteprate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 INCHIAUX=FOGXJPFPZOHSQS-AYVLZSQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139296 SCANS=9572 57.03331 78.546997 115.038795 64.636002 121.064575 52.834999 173.524689 49.021999 267.174988 43.362999 269.190735 35.653 287.202271 28.733999 291.175079 76.942001 309.185822 100.0 327.196899 52.877998 345.206757 90.056 401.233093 31.993999 END IONS BEGIN IONS TITLE=CCMSLIB00010139297 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=L-thyroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139297 SCANS=9573 173.514526 65.373001 173.528336 87.666 173.530487 100.0 173.533234 75.579002 197.061951 68.356003 223.064697 55.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010139298 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=L-thyroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139298 SCANS=9574 173.528336 100.0 197.061951 77.973 223.064697 63.185001 END IONS BEGIN IONS TITLE=CCMSLIB00010139300 PEPMASS=205.097 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=MCE-DRUG NAME=L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139300 SCANS=9576 41.038654 0.507 43.017933 0.121 44.979477 0.039 46.994999 0.125 47.016804 0.183 47.018902 0.137 50.015167 0.17 51.02298 1.247 53.002274 0.218 53.038647 0.088 54.033897 0.041 55.017887 0.111 57.934826 0.392 61.010658 0.06 62.015121 0.23 62.018452 0.196 62.989895 0.302 63.022934 1.454 64.030785 0.175 65.038582 17.792999 65.040947 0.079 66.033852 0.079 66.046387 0.075 67.041679 0.107 74.015137 0.112 74.023514 0.919 75.022949 0.093 75.945412 0.043 76.030724 0.066 77.038582 0.797 78.013374 0.286 78.033844 0.242 78.046417 0.062 79.021202 0.227 79.041641 0.065 79.054176 0.141 89.038574 3.047 90.046417 2.311 91.046051 0.041 91.048531 0.047 91.054214 50.381001 91.056885 0.749 91.059715 0.109 91.064117 0.043 92.0495 0.042 93.057274 0.179 95.049133 0.785 96.044434 0.152 101.038597 0.054 102.046417 0.139 103.054207 0.673 104.049515 0.227 105.044746 0.106 105.069847 0.466 106.065033 0.043 109.064796 0.206 113.038528 0.114 114.046516 0.086 115.049538 0.119 115.051941 0.044 115.054245 28.385 115.058052 0.308 115.062065 0.15 116.049515 1.442 116.062096 4.432 117.052422 0.061 117.054939 0.045 117.057327 14.229 117.05957 0.107 117.062172 0.11 117.06987 6.164 117.072014 0.048 118.04509 0.22 118.054596 0.042 118.056839 0.101 118.060303 0.52 118.065109 86.607002 118.068497 1.019 118.072418 0.704 118.080063 0.371 118.084923 0.358 118.090317 0.136 119.049255 0.093 124.991592 0.145 126.04641 0.385 127.054253 0.883 128.04953 0.954 128.062103 0.222 129.044785 0.079 129.057373 0.256 130.065125 4.243 131.068329 0.05 131.072876 0.25 132.044525 0.207 132.08075 5.608 132.08316 0.062 134.060089 0.259 137.928009 0.053 140.049561 0.46 141.057419 0.602 142.065216 8.366 143.066483 0.114 143.073029 22.349001 143.078995 0.173 143.083176 0.141 144.044495 1.282 144.074112 0.096 144.080826 17.936001 144.087524 0.129 145.06488 1.806 145.987976 0.549 146.045547 0.074 146.053543 0.61 146.057083 0.279 146.060059 100.0 146.066864 0.58 146.070145 0.435 146.087097 0.245 149.715271 0.151 149.717545 0.094 151.943695 0.047 152.95166 0.077 153.95932 0.22 154.993256 0.545 155.060455 0.736 157.07608 0.05 158.08374 0.141 159.09169 6.777 160.07579 0.94 170.060257 5.617 173.523956 0.073 188.019211 0.157 188.030594 0.481 188.039246 0.303 188.057892 0.121 188.06073 0.353 188.062805 0.256 188.070709 80.922997 188.080734 0.322 188.083618 0.105 188.086472 0.075 188.102188 0.493 188.110413 0.595 188.121872 0.216 188.13237 0.095 205.097366 2.214 END IONS BEGIN IONS TITLE=CCMSLIB00010139301 PEPMASS=205.097 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=MCE-DRUG NAME=L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139301 SCANS=9577 46.99493 0.154 47.016178 0.226 47.018902 0.169 62.018433 0.242 62.989849 0.198 74.023514 1.136 78.013435 0.118 90.046295 0.164 91.054062 10.869 95.048912 0.304 103.054138 0.647 105.069809 0.576 109.064682 0.174 115.054123 12.916 115.062149 0.185 116.049477 0.57 116.061989 1.015 117.057243 7.414 117.069664 3.583 118.04509 0.272 118.06498 51.612 118.073181 0.871 118.080063 0.459 118.084923 0.443 118.090317 0.168 127.054115 0.471 128.049469 0.462 128.062164 0.176 130.065125 5.243 131.0728 0.309 132.080719 6.745 134.059967 0.256 140.049576 0.339 142.06517 5.248 143.072983 13.812 143.083176 0.174 144.044586 0.363 144.080811 6.574 145.064819 1.251 145.987976 0.679 146.059982 41.332001 146.070801 0.537 146.087097 0.302 153.95929 0.144 154.993256 0.674 155.06041 0.67 158.08371 0.175 159.091721 5.223 160.075699 0.522 170.060181 2.136 188.019211 0.194 188.030594 0.595 188.039246 0.374 188.070679 100.0 188.102188 0.61 188.110413 0.735 188.121872 0.267 188.13237 0.118 205.097366 2.735 END IONS BEGIN IONS TITLE=CCMSLIB00010139302 PEPMASS=205.097 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=MCE-DRUG NAME=L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139302 SCANS=9578 46.99493 0.299 62.018364 0.47 62.989849 0.383 74.023453 2.2 90.046295 0.317 91.054062 21.059 95.048912 0.59 103.054138 1.253 105.069809 1.117 109.064682 0.336 115.054108 25.025 115.062149 0.359 116.049477 1.104 116.061989 1.967 117.057243 14.366 117.069664 6.943 118.04509 0.527 118.064972 100.0 118.073181 1.687 118.080063 0.889 118.084923 0.858 118.090317 0.325 127.054115 0.913 128.049469 0.894 128.062164 0.341 130.065109 10.159 131.0728 0.6 132.080719 13.069 134.059967 0.496 140.049576 0.658 142.065155 10.168 143.072952 26.761999 143.083176 0.337 144.044418 0.451 144.080826 9.863 145.064819 2.423 146.060059 12.945 153.95929 0.279 155.06041 1.297 158.08371 0.339 159.091827 1.435 160.075668 1.012 170.060287 3.28 END IONS BEGIN IONS TITLE=CCMSLIB00010139303 PEPMASS=205.097 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=MCE-DRUG NAME=L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139303 SCANS=9579 47.01619 0.226 47.018909 0.169 62.018524 0.185 74.02372 0.157 115.055557 0.119 118.065277 0.617 130.065323 0.234 132.080795 1.381 142.065353 0.178 143.074326 0.178 144.045349 0.108 144.080887 3.054 145.988022 0.679 146.060135 20.063999 154.993286 0.674 159.091812 3.875 160.075714 0.261 170.060303 1.014 188.019211 0.194 188.030746 0.595 188.039246 0.374 188.070755 100.0 188.102478 0.61 188.110641 0.735 188.122162 0.267 188.132202 0.118 205.097412 2.735 END IONS BEGIN IONS TITLE=CCMSLIB00010139304 PEPMASS=205.097 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=MCE-DRUG NAME=L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139304 SCANS=9580 47.016159 0.219 47.01889 0.193 62.018436 0.295 74.02359 0.575 78.013435 0.162 117.069733 0.162 118.065018 2.07 130.065125 0.533 132.080673 2.886 142.065292 0.403 143.073364 0.359 144.044464 0.5 144.08075 9.061 145.987854 0.353 146.059906 56.962002 146.070801 0.74 146.087097 0.417 154.99321 0.762 159.091629 7.198 160.075729 0.632 170.060043 2.944 188.030396 0.599 188.070557 100.0 188.101898 0.83 188.110123 0.814 188.121521 0.313 188.132553 0.15 205.097198 0.919 END IONS BEGIN IONS TITLE=CCMSLIB00010139305 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139305 SCANS=9581 41.038651 0.096 42.033916 0.088 44.049431 0.785 50.015144 0.23 51.022972 0.547 53.038616 0.575 55.01783 0.134 55.054249 0.071 56.049461 1.323 61.010574 0.173 62.015118 0.225 63.022926 5.039 64.030762 0.123 65.038567 4.638 66.033791 0.232 66.046387 0.082 67.041634 0.494 67.054207 0.664 68.049469 0.2 71.049164 0.082 74.01506 0.344 75.022911 0.783 76.030739 0.232 77.038551 3.08 78.033798 0.109 78.046394 0.407 79.041634 0.102 79.054192 0.546 80.049431 1.723 81.033463 0.723 81.069855 0.119 82.065109 0.204 86.015144 0.076 87.022911 0.491 87.044022 0.079 88.030724 0.073 89.038551 7.519 89.041046 0.127 90.033752 0.057 90.046387 2.947 91.054192 14.464 91.057549 0.119 92.049469 0.203 93.057274 0.865 93.069702 0.207 94.065094 4.164 95.04911 3.153 95.072914 0.496 95.085472 0.17 96.044357 0.222 98.015106 0.18 100.030754 0.081 101.038589 0.143 102.046371 0.454 103.054184 1.81 104.049438 0.305 105.044701 0.492 105.069839 0.467 106.065102 4.394 106.067406 0.068 107.072929 0.25 107.085388 0.244 108.080765 0.109 110.09639 0.117 113.038559 0.173 113.059662 0.457 114.046425 0.147 115.054214 28.851 115.05793 0.302 116.049461 0.878 116.062019 2.187 117.057289 10.999 117.059311 0.17 117.069824 16.034 117.071922 0.201 117.074707 0.132 118.065063 0.638 119.049141 0.238 119.072937 0.518 119.085571 0.153 120.08075 0.391 125.038506 0.078 126.046356 1.373 127.054214 1.535 128.049438 1.543 128.062042 0.538 129.044708 0.24 129.057312 0.583 129.070236 0.148 130.06514 0.952 132.080795 0.277 133.064804 0.127 133.088623 0.062 134.060043 0.35 134.096405 6.631 135.080246 0.12 135.104202 0.312 136.075607 0.064 136.111908 0.198 138.091217 0.21 139.05426 0.126 140.049484 0.218 141.057297 0.567 142.065155 2.002 143.066467 0.076 143.072983 14.83 143.075516 0.129 144.070175 0.098 144.07402 0.589 144.080765 100.0 144.087326 0.657 144.091232 0.129 144.101791 0.548 144.107285 0.558 144.114761 0.185 145.064804 5.128 146.060059 0.658 146.096512 0.234 148.075638 0.086 148.11203 0.081 149.712875 0.074 149.715851 0.284 149.717957 0.247 150.046494 0.125 150.091431 0.088 151.075378 0.071 152.062164 0.121 152.106995 0.222 155.060333 0.439 157.088608 0.258 158.096588 0.707 162.091385 2.031 163.075958 0.117 164.106964 0.095 168.081085 0.215 169.089355 0.139 170.096436 0.202 173.52417 0.216 173.526917 0.161 173.529114 0.148 176.062134 0.108 177.091354 0.112 180.102081 1.29 182.097412 0.157 189.069946 0.099 190.065262 0.086 192.102081 0.279 193.088593 0.091 194.096375 0.209 194.117737 3.326 200.062378 0.069 202.07782 0.125 203.073303 0.089 204.080933 0.314 206.097061 0.134 206.117569 0.126 210.113586 0.161 212.116394 0.147 212.118652 0.089 212.128342 18.636 212.140259 0.098 216.081055 0.294 217.088913 0.374 218.096436 0.129 220.112915 0.226 224.128464 3.492 228.081192 0.09 229.089035 0.069 230.09668 0.253 232.112228 0.071 234.128174 0.156 248.143616 0.271 260.143951 0.23 276.140289 0.115 294.150513 0.136 355.201355 20.311001 END IONS BEGIN IONS TITLE=CCMSLIB00010139306 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139306 SCANS=9582 44.049419 1.207 56.049358 1.101 61.010574 0.267 79.054131 0.367 80.049286 0.513 91.05407 0.915 93.06955 0.319 94.06498 1.037 103.053963 0.263 105.069771 0.629 106.064972 1.764 107.085251 0.375 115.054276 1.038 117.069771 7.409 118.064842 0.408 119.085632 0.235 120.080788 0.263 128.049286 0.286 129.070236 0.227 130.06514 1.465 132.08078 0.426 134.09639 5.68 135.080093 0.185 136.111816 0.304 143.073029 3.749 144.08078 100.0 144.101791 0.843 144.107285 0.858 144.114761 0.285 145.064865 1.68 146.096664 0.331 149.717712 0.38 152.10704 0.323 155.060333 0.675 157.088608 0.397 158.096588 1.087 162.0914 2.622 163.075958 0.18 168.081085 0.33 169.089355 0.213 170.096436 0.31 173.523529 0.333 173.526825 0.248 173.529114 0.227 177.091354 0.173 180.102158 1.984 182.097412 0.241 192.102203 0.429 194.11795 2.996 206.097061 0.206 206.117569 0.194 210.113586 0.247 212.12851 18.399 220.112915 0.348 224.128677 2.98 234.128174 0.241 248.143616 0.416 260.143951 0.354 276.140289 0.176 294.150513 0.209 355.201355 31.242001 END IONS BEGIN IONS TITLE=CCMSLIB00010139307 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139307 SCANS=9583 44.049423 1.207 56.049358 1.101 61.010574 0.267 79.054131 0.367 80.049248 0.513 91.054092 0.915 93.06955 0.319 94.064957 1.037 103.053963 0.263 105.069794 0.629 106.064972 1.764 107.08535 0.375 115.054276 1.038 117.069763 7.409 118.064842 0.408 119.085632 0.235 120.080788 0.263 128.049286 0.286 129.070236 0.227 130.06514 1.465 132.080688 0.426 134.096405 5.68 136.112106 0.304 143.073029 3.749 144.08078 100.0 144.101639 0.843 144.107224 0.856 144.114807 0.225 145.06485 1.68 146.096664 0.331 152.10704 0.323 155.060333 0.675 157.088608 0.397 158.096558 1.087 162.0914 2.622 168.081085 0.33 169.089355 0.213 170.096634 0.31 180.102112 1.517 182.097412 0.241 192.102539 0.429 194.11795 2.056 206.097061 0.206 212.128601 3.671 220.112915 0.348 224.12912 0.85 234.128174 0.241 248.14328 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010139308 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139308 SCANS=9584 144.080765 25.683001 149.717712 1.215 173.523529 1.065 173.529114 0.726 212.128311 19.438999 224.128296 3.353 355.201324 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139309 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139309 SCANS=9585 44.049416 0.892 56.049366 0.32 80.049393 0.191 91.054001 0.268 94.065063 0.287 105.069725 0.273 106.064987 0.434 107.085052 0.187 117.069817 1.913 130.065155 0.932 132.080917 0.287 134.096359 2.804 135.080093 0.188 136.111389 0.214 143.072998 0.524 144.080765 100.0 144.101944 0.796 144.107361 0.871 144.114716 0.29 145.064926 0.424 146.09668 0.21 158.096634 0.942 162.0914 2.443 163.075958 0.183 170.096146 0.215 173.526825 0.252 177.091354 0.175 180.102188 2.014 192.101837 0.397 194.11795 3.041 206.117569 0.197 210.113586 0.251 212.128555 18.676001 224.128677 3.025 248.143906 0.423 260.143951 0.359 276.140289 0.179 294.150513 0.212 355.202606 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139310 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139310 SCANS=9586 44.049423 1.207 56.049358 1.101 61.010574 0.267 79.054131 0.367 80.049248 0.513 91.054092 0.915 93.06955 0.319 94.064957 1.037 103.053963 0.263 105.069794 0.629 106.064972 1.764 107.08535 0.375 115.054276 1.038 117.069763 7.409 118.064842 0.408 119.085632 0.235 120.080788 0.263 128.049286 0.286 129.070236 0.227 130.06514 1.465 132.080688 0.426 134.09639 5.68 136.112106 0.304 143.073029 3.749 144.08078 100.0 144.101639 0.843 144.107224 0.856 144.114807 0.225 145.06485 1.68 146.096664 0.331 152.10704 0.323 155.060333 0.675 157.088608 0.397 158.096558 1.087 162.091385 2.622 168.081085 0.33 169.089355 0.213 170.096634 0.31 180.102112 1.517 182.097412 0.241 192.102539 0.429 194.117874 2.056 206.097061 0.206 212.128647 3.671 220.112915 0.348 224.12912 0.85 234.128174 0.241 248.14328 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010139311 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139311 SCANS=9587 144.080856 25.683001 149.717712 1.215 173.529114 0.726 212.128372 19.438999 224.128296 3.353 355.201294 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139312 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=MCE-DRUG NAME=Rauwolscine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4 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+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139312 SCANS=9588 44.049416 0.892 56.049366 0.32 80.049393 0.191 91.054001 0.268 94.065063 0.287 105.069725 0.273 106.064987 0.434 107.085052 0.187 117.069809 1.913 130.065155 0.932 132.080917 0.287 134.096375 2.804 135.080093 0.188 136.111389 0.214 143.072998 0.524 144.080765 100.0 144.101944 0.796 144.107361 0.871 144.114716 0.29 145.064926 0.424 146.09668 0.21 158.096634 0.942 162.091446 2.443 163.075958 0.183 170.096146 0.215 173.526825 0.252 177.091354 0.175 180.102203 2.014 192.101837 0.397 194.11792 3.041 206.117569 0.197 210.113586 0.251 212.12854 18.676001 224.128754 3.025 248.143906 0.423 260.143951 0.359 276.140289 0.179 294.150513 0.212 355.202606 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139313 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139313 SCANS=9589 41.03862 1.313 42.033867 13.163 44.049427 3.273 51.022968 1.552 52.030788 3.248 53.002239 0.717 53.038612 2.96 54.033855 0.648 54.046387 0.694 55.041679 0.75 55.054203 2.111 56.049458 0.688 58.064968 1.44 65.038567 1.075 66.046364 0.744 67.04155 1.132 67.054108 5.21 68.049316 15.938 69.06971 1.547 70.064903 27.021 70.069244 0.507 77.038528 0.812 78.033791 1.783 79.041634 7.088 79.054039 9.161 80.049393 13.24 81.052246 0.528 81.057175 16.066999 82.064919 22.315001 83.072754 4.143 84.080566 9.583 93.057297 1.107 94.065041 52.848 94.072227 0.691 95.04908 2.063 96.044357 4.056 96.080635 100.0 96.08358 0.956 96.087151 1.665 96.091621 1.634 97.088303 2.751 127.054344 0.323 129.057251 0.321 133.044769 0.471 134.040054 0.732 135.047913 0.383 140.049484 1.669 145.064835 0.692 146.040054 0.387 146.052612 0.866 147.047714 0.539 147.06044 0.66 148.05571 1.893 149.050949 0.647 149.697235 0.338 149.705582 0.911 149.709381 0.649 149.711777 0.523 149.713654 1.27 149.716415 1.615 149.71904 0.776 149.721359 0.494 149.724533 0.347 149.729843 0.578 152.050568 0.498 154.06514 2.341 155.060272 1.357 156.068176 1.861 158.040024 0.715 159.047897 0.516 160.043228 0.693 161.05098 0.541 162.034866 0.293 162.046158 0.345 162.071304 0.407 163.043091 0.623 166.052338 0.304 167.06044 1.212 168.068283 1.147 169.076141 0.747 172.055725 2.105 173.051163 0.431 173.063904 1.233 173.516617 0.639 173.519867 0.795 173.523026 0.978 173.525421 0.898 173.527939 0.892 173.533646 0.709 174.05899 0.726 174.071594 3.164 175.066269 0.641 176.050766 0.464 177.058594 0.554 178.053986 3.642 179.060974 0.606 180.045776 0.328 181.076004 0.348 184.063126 1.993 185.051086 0.573 185.063812 0.477 185.071213 0.769 186.058884 1.059 187.042969 0.929 187.066757 2.173 188.050644 0.438 189.046005 1.762 189.082611 1.864 190.054276 1.275 190.089737 0.368 191.061691 1.637 192.069748 0.593 194.083878 0.385 195.055511 0.613 196.063248 1.861 197.071152 0.367 199.042938 1.23 199.066727 0.603 200.051132 0.719 200.073273 0.809 201.058701 2.525 201.08252 1.527 202.066513 12.383 203.061752 11.229 204.069458 1.488 205.07666 0.551 207.091583 0.35 209.071396 1.013 210.05867 0.34 211.066818 0.471 212.075211 1.116 213.082474 1.476 214.06749 0.846 214.090408 4.239 215.061874 14.345 215.099228 0.92 216.069794 3.39 217.077698 2.691 218.049149 0.836 218.085388 1.493 219.093048 9.128 221.071167 0.444 222.07872 0.794 225.103119 0.609 227.0625 0.887 227.098129 1.897 229.07756 10.134 229.113892 0.73 230.085602 1.356 231.093307 11.419 232.100082 0.757 233.108505 0.685 237.102631 5.125 238.097977 2.214 239.097992 0.378 240.06958 0.63 240.106064 0.314 241.077805 3.35 242.085358 4.139 243.093201 0.756 244.100647 0.382 245.079926 0.53 245.108765 24.971001 252.113754 1.153 253.077499 0.606 253.121414 2.849 255.057022 2.901 255.09317 0.927 255.129272 0.68 257.108704 20.082001 257.140411 0.501 263.118378 0.915 267.092651 0.373 269.110809 0.5 271.124847 11.508 271.157715 0.56 273.127197 0.849 279.13739 0.516 281.109283 2.474 283.087677 0.659 283.097229 0.596 283.124603 38.536999 285.140198 1.284 294.160828 4.312 314.167053 38.624001 340.146179 2.587 358.113617 0.955 358.15683 81.924004 END IONS BEGIN IONS TITLE=CCMSLIB00010139314 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139314 SCANS=9590 41.038548 0.925 42.033772 5.562 44.049404 3.273 53.002239 0.717 53.038582 0.609 55.054096 2.063 56.049419 0.68 58.064968 1.44 67.041473 1.132 67.054008 5.21 68.049255 15.938 69.069633 1.547 70.064903 27.021 70.069244 0.507 79.053963 9.161 80.049255 5.15 81.052246 0.528 81.057083 16.066999 82.064919 22.315001 83.072754 4.143 84.080566 9.583 94.064896 28.490999 94.072227 0.691 95.049034 2.063 96.080528 100.0 96.087151 1.665 96.091621 1.634 97.088303 2.751 148.055847 1.076 154.065262 1.541 163.043243 0.623 168.068344 0.676 169.076141 0.747 172.055405 0.717 173.064224 0.765 173.516617 0.639 173.519867 0.795 173.527939 0.892 173.533646 0.709 174.071716 3.164 175.065979 0.641 178.053986 3.642 179.061142 0.606 184.062851 1.0 186.058807 1.059 187.066864 2.173 189.046066 1.762 189.082748 1.864 190.054276 1.275 191.061691 1.637 192.069748 0.593 196.063217 1.861 199.042938 1.23 200.051483 0.719 200.073273 0.809 201.058914 2.525 201.08252 1.527 202.066589 12.383 203.06189 9.421 204.067947 0.597 204.069427 1.368 209.071564 1.013 212.075607 1.116 213.082443 1.136 214.067902 0.846 214.090485 4.239 215.061966 14.345 215.099228 0.92 216.069946 3.39 217.077835 2.691 218.049149 0.836 218.08548 1.493 219.093094 9.128 222.078506 0.794 225.103516 0.609 227.0625 0.887 227.098129 1.897 229.077713 10.134 229.113892 0.73 230.085602 1.356 231.093307 11.419 232.100082 0.757 233.108505 0.685 237.102707 5.125 238.097977 2.214 240.069534 0.63 241.077988 3.35 242.08548 4.139 243.093338 0.756 245.079926 0.53 245.108887 14.701 252.113754 1.153 253.121414 2.849 255.057022 2.901 255.093506 0.927 255.129272 0.68 257.108887 15.159 257.140411 0.501 263.11853 0.801 269.110809 0.5 271.124847 11.508 271.157715 0.56 273.127197 0.849 279.13739 0.516 281.109467 2.474 283.087677 0.659 283.097229 0.596 283.124939 33.014999 285.140198 1.284 294.160828 4.312 314.167053 38.624001 340.146179 2.587 358.113617 0.955 358.15683 81.924004 END IONS BEGIN IONS TITLE=CCMSLIB00010139315 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139315 SCANS=9591 41.038548 1.793 42.033787 10.774 44.049442 6.339 53.002239 1.39 53.038582 1.18 55.054085 3.997 56.049419 1.316 58.065022 2.79 67.041473 2.192 67.054047 10.091 68.049301 30.872999 69.06971 2.997 70.064949 52.341 79.054031 16.002001 80.049294 9.975 81.057144 31.122 82.064949 43.224998 83.072807 8.026 84.080635 18.562 94.064964 55.188999 95.049034 3.997 96.08062 100.0 97.088379 4.002 148.055847 2.085 154.065262 2.984 163.043243 1.208 168.068344 1.309 169.076141 1.447 172.055405 1.389 173.064224 1.482 173.516617 1.237 173.519775 1.226 173.533646 1.373 174.071777 6.129 175.065979 1.242 178.054123 7.055 179.061676 1.174 184.062851 1.937 186.058807 2.052 187.066864 4.209 189.045944 3.412 189.082825 3.611 190.054276 2.469 191.061752 3.17 196.063354 3.605 199.043472 2.383 200.051483 1.394 200.073273 1.567 201.058762 4.89 201.082672 2.959 202.066666 23.987 203.061951 18.249001 204.067947 1.156 204.069992 2.649 209.071564 1.962 212.075607 2.162 213.082443 2.201 214.067902 1.64 214.090683 8.211 215.062073 27.788 215.099228 1.782 216.070114 6.567 217.077927 5.213 218.049149 1.619 218.086182 2.196 219.093399 6.804 222.079132 1.538 225.103516 1.18 227.0625 1.718 227.098312 3.675 229.077957 19.631001 230.085602 2.627 231.093475 18.952 237.102859 9.928 238.098145 4.289 240.069534 1.22 241.078186 6.489 242.085678 7.988 243.093292 1.464 245.109268 9.006 252.113464 2.233 253.121552 2.74 255.057144 5.62 255.093307 1.796 257.109131 8.426 263.119049 1.551 271.125061 11.928 281.10968 4.096 283.125366 12.028 358.157867 3.882 END IONS BEGIN IONS TITLE=CCMSLIB00010139316 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139316 SCANS=9592 70.06501 1.969 84.080795 0.998 94.065056 1.811 96.080688 27.311001 173.519943 0.971 173.527939 1.089 219.092957 2.13 231.093262 0.989 245.10936 3.118 257.109039 2.833 271.125061 2.014 283.125 9.05 294.16098 2.361 314.167084 47.146 340.146301 0.936 358.113617 1.166 358.156799 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139317 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139317 SCANS=9593 42.033741 2.483 44.049347 2.239 55.054123 0.774 58.064907 1.236 67.05394 3.422 68.049194 12.045 69.069527 1.06 70.064835 23.150999 70.069244 0.507 79.053902 9.161 80.049149 1.844 81.052246 0.528 81.056976 9.711 82.064812 7.408 83.072609 1.532 84.08046 7.873 94.064796 24.052 94.072227 0.691 95.049011 0.66 96.080444 100.0 96.087151 1.665 96.091621 1.634 97.088249 2.751 174.071396 0.568 178.053711 1.785 179.060547 0.541 187.066895 0.674 189.046509 0.519 189.082596 0.887 191.061523 0.666 192.069748 0.593 196.062775 0.582 199.041962 0.667 201.059616 0.6 201.082169 0.61 202.066254 2.916 203.061691 3.005 204.068573 0.891 214.089691 1.025 215.061722 6.112 216.069748 2.75 217.077606 1.134 218.084946 1.493 219.093018 9.128 222.077591 0.54 227.097809 1.206 229.077469 9.581 229.113892 0.73 231.09317 11.419 232.100082 0.757 233.108505 0.685 237.102539 4.075 238.097687 1.374 241.07753 1.41 242.085297 4.139 243.093384 0.722 245.079926 0.53 245.108688 14.701 252.114243 0.698 253.121353 2.849 255.056686 1.041 255.093796 0.649 255.129272 0.68 257.108795 15.159 257.140411 0.501 263.11792 0.669 269.110809 0.5 271.124695 11.508 271.157715 0.56 273.127197 0.849 279.13739 0.516 281.109283 2.474 283.087677 0.659 283.097229 0.596 283.124817 33.014999 285.140198 1.284 294.160736 4.312 314.166687 4.801 340.146118 2.587 358.15686 8.019 END IONS BEGIN IONS TITLE=CCMSLIB00010139318 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139318 SCANS=9594 42.033806 15.211 44.04945 6.826 55.054047 4.259 67.0541 10.937 68.049324 35.116001 69.069679 4.602 70.064972 57.548 79.054062 17.723 80.049278 10.454 81.057167 34.875 82.064972 74.686996 83.07283 13.473 84.080666 21.518999 94.064995 63.933998 95.049255 3.651 96.08065 100.0 97.088455 3.644 148.056168 2.962 173.516617 3.107 173.533646 3.45 174.071991 5.993 178.054138 10.28 184.062164 3.169 187.066818 5.1 189.045334 3.336 189.082779 4.399 191.06189 2.923 196.063583 3.93 201.058838 7.967 201.082306 3.898 202.066742 33.269001 203.061966 22.229 204.067947 2.904 214.090851 7.981 215.062073 26.184 216.070328 8.653 217.077988 5.983 218.049149 4.066 219.093323 8.994 227.098526 4.445 229.078003 24.145 230.085526 3.383 231.093445 19.952999 237.102936 11.548 238.09819 4.255 241.078735 6.041 242.085831 9.436 245.109848 9.778 255.057236 13.419 257.109131 9.942 271.125244 11.936 281.110657 3.776 283.12558 14.145 358.15799 5.286 END IONS BEGIN IONS TITLE=CCMSLIB00010139319 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139319 SCANS=9595 70.065216 1.202 94.065231 1.238 96.080803 17.789 173.527939 1.578 219.09169 1.164 231.092545 1.323 245.109268 2.386 257.108826 2.183 271.124084 1.963 283.124847 7.433 294.160248 2.154 314.166565 43.750999 340.146301 1.356 358.156067 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139320 PEPMASS=358.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 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-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139320 SCANS=9596 42.033733 2.682 67.053886 3.267 68.049164 12.342 70.064812 25.363001 79.053864 9.046 80.049141 2.529 81.056938 10.936 82.064796 13.496 83.072464 2.337 84.080421 8.653 94.064766 27.468 96.080414 100.0 96.091599 2.413 97.08815 3.239 178.05397 2.304 202.06633 3.876 203.061905 4.172 215.061646 6.532 216.069855 2.545 219.092957 8.644 227.097916 2.235 229.077347 9.81 231.093094 14.348 237.102295 5.554 242.08519 5.543 245.108566 17.874001 253.121262 3.938 255.05629 2.647 257.108643 19.416 271.124664 14.334 281.109344 2.539 283.124786 42.257999 285.140167 1.898 294.160767 4.872 314.166626 7.289 340.146088 6.576 358.156769 17.556 END IONS BEGIN IONS TITLE=CCMSLIB00010139321 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139321 SCANS=9597 42.788391 0.959 43.01791 7.697 54.033821 0.922 57.033508 3.077 65.038551 3.29 66.046371 1.493 76.03067 1.934 77.038544 0.967 78.046356 1.631 89.038605 1.223 91.054214 11.328 95.049156 5.042 98.999672 3.284 102.04631 1.009 103.041588 5.992 103.054192 11.891 108.057053 8.267 113.015457 7.792 115.041634 1.715 115.054268 0.95 116.049416 2.234 117.057266 1.46 119.049103 0.99 121.064827 43.43 125.059746 0.932 126.994606 4.168 128.002533 5.037 129.010315 7.94 132.056976 8.591 133.05246 6.026 134.060013 1.852 139.031036 12.335 141.0103 17.038 142.052536 3.484 143.036591 2.722 143.060303 1.092 144.056931 1.884 144.068207 0.922 145.06488 5.415 146.060104 100.0 149.706223 1.531 149.710022 1.321 149.713989 5.899 149.71698 7.122 149.720123 2.411 149.72406 1.231 149.727219 1.407 154.989517 46.358002 155.026184 4.155 155.06041 4.28 158.06015 15.82 159.055237 1.217 160.076004 6.087 167.025909 5.921 171.055344 1.026 172.063385 3.005 173.071213 59.117001 173.517471 2.431 173.521408 1.077 173.52359 3.491 173.526627 3.386 174.078842 3.304 175.086746 8.371 185.071198 3.712 186.079056 4.393 187.086914 19.160999 188.094452 2.483 201.066299 24.121 201.102295 2.652 204.05365 2.364 213.066116 13.678 213.102661 8.467 215.081818 2.725 216.08992 4.359 219.076782 94.308998 231.076736 16.891001 231.113083 83.475998 232.084457 2.192 257.092224 13.756 260.079163 2.216 275.103027 48.808998 303.134247 4.475 325.074036 3.471 385.095276 47.006001 403.10614 66.845001 431.137115 20.905001 END IONS BEGIN IONS TITLE=CCMSLIB00010139322 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139322 SCANS=9598 43.017975 2.357 57.033524 3.077 91.054283 3.927 95.049217 5.042 98.999672 3.284 103.054199 11.891 108.057053 8.267 113.015457 7.792 121.064857 43.43 126.994606 4.168 128.002533 5.037 129.010315 7.94 132.056976 8.591 133.052597 6.026 139.031036 12.335 141.0103 17.038 145.064941 5.415 146.060181 100.0 154.989532 46.358002 155.026184 4.155 155.060425 4.28 158.060287 15.82 160.076263 6.087 167.025909 5.921 172.063431 3.005 173.071243 59.117001 173.517471 2.431 173.527451 3.386 174.078827 3.304 175.086807 8.371 185.071289 3.712 186.079147 4.393 187.087006 19.160999 188.094376 2.483 201.06633 24.121 201.102295 2.652 204.05365 2.364 213.066254 7.608 213.102768 8.467 216.08992 4.359 219.076843 94.308998 231.077026 9.027 231.113388 25.004999 257.092346 12.461 275.103271 32.404999 303.134247 4.475 325.074036 3.471 385.095642 44.380001 403.106201 66.845001 431.137115 20.905001 END IONS BEGIN IONS TITLE=CCMSLIB00010139323 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139323 SCANS=9599 43.017975 2.357 57.033524 3.077 91.054283 3.927 95.049217 5.042 98.999672 3.284 103.054199 11.891 108.057053 8.267 113.015457 7.792 121.064857 43.43 126.994606 4.168 128.002533 5.037 129.010315 7.94 132.056976 8.591 133.052597 6.026 139.031036 12.335 141.0103 17.038 145.064941 5.415 146.060181 100.0 154.989532 46.358002 155.026184 4.155 155.060425 4.28 158.060287 15.82 160.076263 6.087 167.026016 5.921 172.063431 3.005 173.071243 59.117001 173.526733 3.058 174.078827 3.304 175.08696 7.06 185.071289 3.712 186.079147 4.393 187.08696 19.160999 188.094376 2.483 201.066315 24.121 201.102295 2.652 204.05365 2.364 213.066284 7.608 213.102768 5.419 216.08992 4.359 219.076828 94.308998 231.07692 9.027 231.113403 25.004999 257.091888 3.813 275.103058 12.217 END IONS BEGIN IONS TITLE=CCMSLIB00010139324 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139324 SCANS=9600 154.989532 31.593 167.02565 5.363 173.516922 4.303 173.527771 7.629 175.08667 18.862 187.087112 18.358999 201.066376 17.634001 213.066193 10.242 213.102768 19.079 219.076889 35.674 231.077209 12.566 231.113403 55.220001 257.092468 28.077 275.103485 73.015999 303.134766 8.196 325.074036 7.82 385.095795 100.0 403.106415 92.120003 END IONS BEGIN IONS TITLE=CCMSLIB00010139325 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139325 SCANS=9601 173.517914 3.637 173.527786 4.741 219.076828 3.211 231.112946 3.407 275.102478 8.752 303.13385 6.695 385.095428 42.729 403.106079 100.0 431.137115 31.274 END IONS BEGIN IONS TITLE=CCMSLIB00010139326 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139326 SCANS=9602 43.017975 2.357 57.033524 3.077 91.054283 3.927 95.049217 5.042 98.999672 3.284 103.054337 11.891 108.057053 8.267 113.015457 7.792 121.064964 43.43 126.994606 4.168 128.002533 5.037 129.010315 7.94 132.057114 8.591 133.052597 6.026 139.031174 12.335 141.010406 17.038 145.064941 5.415 146.060272 100.0 154.989624 46.358002 155.026184 4.155 155.060425 4.28 158.060379 15.82 160.076263 6.087 167.026016 5.921 172.063431 3.005 173.07132 59.117001 174.078827 3.304 175.08696 7.06 185.071289 3.712 186.079147 4.393 187.08699 19.160999 188.094376 2.483 201.066406 24.121 201.102295 2.652 204.05365 2.364 213.066284 7.608 213.102768 5.419 216.08992 4.359 219.076904 94.308998 231.077011 9.027 231.113464 25.004999 257.091888 3.813 275.103088 12.217 END IONS BEGIN IONS TITLE=CCMSLIB00010139327 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139327 SCANS=9603 154.989532 31.593 167.02565 5.363 173.516922 4.303 175.086746 18.862 187.087112 18.358999 201.066376 17.634001 213.066193 10.242 213.102768 19.079 219.076767 35.674 231.077209 12.566 231.113312 55.220001 257.092468 28.077 275.103455 73.015999 303.134766 8.196 325.074036 7.82 385.095642 100.0 403.106293 92.120003 END IONS BEGIN IONS TITLE=CCMSLIB00010139328 PEPMASS=431.137 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=MCE-DRUG NAME=1802997-81-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1 INCHIAUX=OFKGGSVHXHMDDN-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139328 SCANS=9604 173.517914 3.637 219.076828 3.211 231.112946 3.407 275.102478 8.752 303.13385 6.695 385.095306 42.729 403.105927 100.0 431.136963 31.274 END IONS BEGIN IONS TITLE=CCMSLIB00010139329 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139329 SCANS=9605 41.038658 12.162 42.033909 0.679 43.041698 0.228 44.049538 14.774 53.013496 0.333 55.054253 0.245 57.069897 18.488001 58.065113 63.890999 58.068066 0.584 86.096375 0.731 100.108086 0.415 100.112007 100.0 100.115097 1.109 100.118195 0.558 100.123543 0.444 142.152451 0.22 142.158966 62.209 142.165512 0.269 142.169556 1.037 142.184662 0.525 149.715134 0.409 173.514542 0.322 173.520386 0.531 173.524628 0.618 173.530914 0.446 500.173676 5.564 END IONS BEGIN IONS TITLE=CCMSLIB00010139330 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139330 SCANS=9606 44.049431 1.844 57.069759 2.301 58.064995 44.110001 58.068409 0.94 100.111885 60.592999 100.119141 0.709 100.123543 0.714 142.158905 100.0 142.169556 1.667 142.184662 0.844 173.514542 0.518 173.520386 0.853 173.524628 0.994 173.530914 0.717 500.173676 8.944 END IONS BEGIN IONS TITLE=CCMSLIB00010139331 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139331 SCANS=9607 44.049431 3.043 57.069759 3.798 58.064995 72.797997 58.068409 1.551 100.1119 100.0 100.118607 1.171 100.123543 1.179 142.159042 20.84 173.514542 0.855 173.531479 0.921 END IONS BEGIN IONS TITLE=CCMSLIB00010139332 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139332 SCANS=9608 58.064999 3.178 100.1119 24.063 100.119843 0.535 142.159012 100.0 142.169037 1.667 142.185242 0.844 173.524628 0.994 173.530472 0.717 500.174561 1.079 END IONS BEGIN IONS TITLE=CCMSLIB00010139333 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139333 SCANS=9609 58.064995 0.85 100.11171 6.293 142.158737 100.0 142.170456 1.214 142.184021 1.004 173.520386 1.084 500.173584 11.366 END IONS BEGIN IONS TITLE=CCMSLIB00010139334 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139334 SCANS=9610 44.049412 3.923 57.069733 3.949 58.06496 75.454002 58.06842 1.999 58.070038 1.532 100.111847 100.0 100.118851 1.479 100.123512 1.52 142.158981 21.493999 173.513901 1.02 173.531479 1.187 END IONS BEGIN IONS TITLE=CCMSLIB00010139335 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139335 SCANS=9611 58.065006 3.01 100.111855 23.659 100.119843 0.656 142.158966 100.0 142.169144 1.347 142.184555 0.602 173.530472 0.878 500.174377 1.208 END IONS BEGIN IONS TITLE=CCMSLIB00010139336 PEPMASS=500.173 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=MCE-DRUG NAME=Halofantrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139336 SCANS=9612 100.111641 6.293 142.1586 100.0 142.170456 1.214 142.184021 1.004 500.173096 11.366 END IONS BEGIN IONS TITLE=CCMSLIB00010139337 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139337 SCANS=9613 41.035984 0.227 41.038654 0.29 43.017895 0.497 43.579052 0.29 43.581352 0.204 45.538635 0.175 50.015144 0.182 51.022961 3.501 53.038616 0.74 54.033867 1.656 55.017853 0.195 55.054256 2.089 56.049507 0.71 57.03347 0.311 57.069801 0.228 65.038551 1.821 66.041878 0.415 67.054207 8.824 68.049461 0.74 69.033463 0.131 69.057281 7.079 69.069809 0.382 70.065094 14.105 70.06736 0.164 71.085159 0.177 72.076187 0.187 72.080719 6.749 77.038551 2.261 78.046371 0.169 79.054222 0.369 80.049454 0.348 80.06205 0.23 81.057297 0.69 81.069832 0.348 82.065079 0.366 83.085472 0.149 84.080734 0.603 91.054207 9.125 91.056824 0.148 93.033424 0.261 93.069847 10.869 93.072952 0.129 94.036797 0.103 94.065117 0.31 95.049133 7.139 95.072868 0.116 95.085503 6.555 96.080765 4.077 97.088593 8.067 98.096382 4.555 100.075577 0.213 105.033478 0.239 105.044731 0.98 106.065208 0.162 107.072998 0.095 108.080734 0.587 109.088631 0.131 110.096428 0.31 111.043938 0.266 111.080383 0.25 112.047363 0.102 118.065132 0.094 120.080795 0.991 121.028328 0.549 121.039543 0.248 121.088623 0.109 122.031693 0.185 122.096481 0.526 123.10421 0.588 134.096497 0.489 135.104294 0.155 136.112152 0.454 138.127701 6.777 140.106964 0.257 148.112122 0.253 149.019745 0.094 149.023254 2.819 149.120056 0.082 149.712738 0.144 149.715652 0.28 149.717987 0.15 150.026596 1.288 150.127869 0.343 162.12793 0.115 164.111023 0.246 164.132919 0.251 164.135468 0.654 164.143478 100.0 164.151718 0.653 164.156448 0.152 164.175735 0.285 165.151215 0.507 173.517319 0.214 173.520874 0.23 173.523468 0.287 173.526428 0.183 182.139023 0.085 182.141785 0.126 182.144394 0.578 182.146576 0.191 182.154068 73.962997 182.162567 0.408 182.166489 0.194 392.221954 14.102 END IONS BEGIN IONS TITLE=CCMSLIB00010139338 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139338 SCANS=9614 43.579052 0.799 43.581352 0.563 57.069729 0.629 67.054245 2.292 70.065041 18.367001 71.085159 0.49 72.076187 0.517 72.080666 14.419 77.038696 0.563 84.080681 0.956 91.054153 3.449 93.069794 14.541 95.049294 1.205 95.085449 6.196 96.080826 0.966 97.088524 2.908 98.096451 1.496 105.033478 0.66 110.096481 0.831 122.096519 1.453 123.104202 1.624 136.112183 1.253 138.127777 3.132 149.023178 2.763 150.026505 1.521 150.12822 0.537 164.111023 0.679 164.143478 100.0 164.175735 0.786 165.151047 1.158 173.517319 0.59 173.520874 0.634 173.52446 0.652 182.154114 98.793999 392.221954 38.922001 END IONS BEGIN IONS TITLE=CCMSLIB00010139339 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139339 SCANS=9615 57.069653 0.636 67.054245 2.32 70.065071 18.591 72.076187 0.523 72.080696 14.595 77.038696 0.57 84.080681 0.968 91.054169 3.491 93.069832 14.719 95.049294 1.22 95.085487 6.272 96.080826 0.977 97.088554 2.943 98.096451 1.514 105.033478 0.668 110.096481 0.841 122.096512 1.47 123.104263 1.644 136.112183 1.268 138.127777 3.17 149.023209 2.796 150.026428 1.54 150.12822 0.543 164.143509 67.068001 165.150818 0.591 173.520874 0.641 182.154099 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139340 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139340 SCANS=9616 43.579052 2.054 43.581352 1.447 57.069828 1.254 71.085159 1.259 149.022827 6.224 150.026169 3.493 164.143295 18.346001 173.52446 1.676 182.154388 8.434 392.221832 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139341 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139341 SCANS=9617 70.064972 7.335 72.080597 6.776 91.054085 0.824 93.069672 4.945 95.085342 2.442 97.088371 0.633 122.096535 0.477 123.104103 0.986 149.023468 2.649 150.027008 1.188 164.111023 0.679 164.143463 100.0 164.175735 0.786 165.151169 1.158 173.517319 0.59 182.154129 81.852997 392.223053 4.745 END IONS BEGIN IONS TITLE=CCMSLIB00010139342 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139342 SCANS=9618 67.054245 2.32 70.065117 18.591 72.076187 0.523 72.080734 14.595 77.038696 0.57 84.080681 0.968 91.054214 3.491 93.069878 14.719 95.049294 1.22 95.085518 6.272 96.080826 0.977 97.088593 2.943 98.096458 1.514 105.033478 0.668 110.096481 0.841 122.096497 1.47 123.104218 1.644 136.112167 1.268 138.127823 3.17 150.12822 0.543 164.143509 67.068001 165.150818 0.591 182.154083 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139343 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139343 SCANS=9619 43.579052 2.054 43.581352 1.447 164.143433 18.346001 182.154373 8.434 392.221832 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139344 PEPMASS=392.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Trospium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? INCHIAUX=OYYDSUSKLWTMMQ-AIZNXBIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139344 SCANS=9620 70.064919 7.335 72.080559 6.776 91.054085 0.824 93.069641 4.945 95.085342 2.442 97.088371 0.633 122.096535 0.477 123.104103 0.986 164.111023 0.679 164.143448 100.0 164.175735 0.786 165.151169 1.158 173.517319 0.59 182.154144 81.852997 392.223358 4.745 END IONS BEGIN IONS TITLE=CCMSLIB00010139353 PEPMASS=472.234 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=MCE-DRUG NAME=Zanubrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 INCHIAUX=RNOAOAWBMHREKO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139353 SCANS=9629 41.038639 2.792 44.049549 2.943 51.022972 4.421 55.017757 23.860001 55.029064 3.023 55.054279 4.09 56.049503 7.448 58.065159 3.409 65.038574 10.436 67.054161 4.054 70.065125 3.652 72.044403 2.189 77.038567 17.865 78.046402 2.079 79.054062 22.111 80.04921 5.81 81.069908 2.945 82.064972 6.14 84.044151 5.595 91.054222 9.863 93.033432 2.854 93.069496 8.676 94.065155 2.759 95.049118 21.624001 95.085327 12.666 96.080284 9.715 105.044807 3.032 105.069557 10.845 107.085304 16.122999 112.111938 33.713001 114.033806 3.483 114.046379 4.98 115.041672 6.529 115.054192 4.646 122.096237 40.027 124.111923 44.209999 129.044708 9.589 139.054398 2.076 140.049438 5.015 141.044693 3.055 141.057602 3.706 141.069901 5.406 142.052551 55.014999 149.711258 11.654 149.715988 10.885 150.04657 8.232 152.062119 9.382 153.069855 11.331 156.055649 4.604 157.039688 16.709 163.05426 2.848 165.070023 5.233 166.065231 2.565 166.122635 50.834 168.055878 8.984 169.0522 4.211 169.06366 28.518999 170.047531 8.511 173.515366 5.028 173.52034 6.852 173.523819 7.729 173.531342 4.9 174.046646 2.079 176.062241 20.212999 177.057327 1.971 178.065262 3.274 178.077942 12.158 178.122681 13.938 179.073105 4.559 179.085587 5.916 180.080872 11.581 181.064972 23.037001 184.050522 2.818 189.069931 3.87 190.065292 6.767 193.052658 2.487 197.058441 5.071 205.065018 4.036 205.076263 17.743 206.060318 19.459 206.0728 3.394 206.084106 7.463 207.068085 3.675 207.080643 6.545 208.075974 11.205 212.0457 2.396 233.071198 8.157 234.067871 8.068 234.078918 27.996 235.075516 2.139 235.086899 5.372 262.0737 12.8 278.09256 13.983 290.092957 100.0 290.130157 4.291 308.103119 20.952 455.209015 30.780001 472.2341 4.611 473.220184 25.601 END IONS BEGIN IONS TITLE=CCMSLIB00010139354 PEPMASS=472.234 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=MCE-DRUG NAME=Zanubrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 INCHIAUX=RNOAOAWBMHREKO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139354 SCANS=9630 55.017601 19.870001 67.053947 4.054 79.053871 22.111 80.048943 5.698 82.064903 6.14 84.043968 5.595 91.054291 3.9 93.069496 8.676 95.085175 12.666 96.080284 9.715 105.069481 10.845 107.085114 16.122999 112.111641 15.031 122.096054 40.027 124.111702 29.997999 149.711258 11.654 166.122482 40.382 170.047668 5.275 173.515366 5.028 173.519958 6.852 173.531342 4.9 178.122681 13.938 278.09256 13.983 290.093079 100.0 290.130157 4.291 308.103119 20.952 455.209015 30.780001 472.2341 4.611 473.220184 25.601 END IONS BEGIN IONS TITLE=CCMSLIB00010139355 PEPMASS=472.234 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=MCE-DRUG NAME=Zanubrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 INCHIAUX=RNOAOAWBMHREKO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139355 SCANS=9631 55.017586 19.870001 67.053947 4.054 79.053856 22.111 80.048943 5.698 82.064903 6.14 84.043945 5.595 91.054291 3.9 93.069496 8.676 95.085182 12.666 96.080284 9.715 105.069481 10.845 107.085121 11.306 112.111679 15.031 122.096062 40.027 124.111725 29.997999 166.122406 13.422 170.047668 5.275 173.519958 6.852 278.092407 13.133 290.093109 100.0 290.130096 4.291 308.103333 20.952 END IONS BEGIN IONS TITLE=CCMSLIB00010139356 PEPMASS=472.234 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=MCE-DRUG NAME=Zanubrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 INCHIAUX=RNOAOAWBMHREKO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139356 SCANS=9632 149.711258 37.862 173.51622 16.334 455.209534 100.0 472.2341 14.981 473.220062 83.176003 END IONS BEGIN IONS TITLE=CCMSLIB00010139357 PEPMASS=472.234 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=MCE-DRUG NAME=Zanubrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 INCHIAUX=RNOAOAWBMHREKO-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139357 SCANS=9633 55.017666 5.09 79.053902 14.305 84.043991 5.728 95.085159 8.451 107.085114 17.771999 112.111588 11.438 122.096039 23.811001 124.111671 24.354 166.122513 44.511002 173.514328 4.525 173.531342 5.401 178.122681 15.363 278.092682 15.412 290.093048 100.0 290.130219 4.636 308.102661 11.658 455.207916 15.787 473.220581 8.994 END IONS BEGIN IONS TITLE=CCMSLIB00010139358 PEPMASS=319.163 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=MCE-DRUG NAME=fluvoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139358 SCANS=9634 41.038593 5.674 42.033943 0.182 43.01783 2.35 43.054253 0.918 44.049446 1.939 45.03347 14.465 45.035748 0.633 51.023037 0.138 53.002041 0.751 53.038544 1.464 54.009827 0.358 54.033897 0.218 55.017651 0.643 55.054199 5.042 56.02557 2.312 56.049461 0.376 56.964573 0.378 57.01358 0.241 57.033566 0.523 57.069809 2.109 58.065182 0.151 60.044312 0.41 62.059978 4.208 63.022984 0.162 65.038643 0.097 71.049057 100.0 71.053001 1.581 71.056061 1.807 71.058273 0.741 71.060936 0.466 77.038612 1.293 78.033928 0.138 80.049545 0.142 81.013557 0.122 82.065193 0.301 83.029221 0.225 84.959465 5.426 87.08036 11.925 87.085938 0.158 89.038612 0.128 91.054283 0.099 95.049194 1.599 96.044518 0.191 102.046432 0.161 102.9701 1.059 103.054283 2.354 105.044746 0.177 106.06517 0.122 107.029152 0.206 109.044899 0.436 113.039169 0.11 115.054298 1.303 116.049515 0.147 116.062164 0.119 117.057251 0.08 120.980469 0.282 123.0354 0.082 127.035454 0.178 128.049576 0.179 128.062195 0.187 129.057388 0.5 129.070023 0.162 130.054703 0.15 130.065216 9.228 130.067322 0.13 130.077255 0.153 131.029205 0.178 131.073013 5.012 132.080902 0.999 133.044907 1.696 134.060196 0.232 135.047943 0.107 140.049591 0.422 141.05748 0.098 141.069977 0.432 142.065277 0.113 142.07782 0.768 143.030014 0.132 143.073105 0.677 143.08577 0.101 145.026093 3.119 146.060104 0.116 146.117691 0.172 149.711243 0.187 149.715088 0.397 149.717316 0.363 149.725876 0.142 151.035522 1.018 153.051071 0.331 156.044495 0.158 156.080948 1.255 157.088745 1.584 158.033951 0.212 158.040298 0.118 158.060181 0.099 158.096558 0.643 159.041763 1.192 159.047958 0.078 159.060638 0.207 160.055878 0.999 161.044754 0.283 161.06369 0.132 162.959122 0.159 162.973907 2.164 163.036484 0.391 164.043427 0.294 165.051285 0.483 166.046646 0.153 171.041824 1.878 171.060669 0.098 172.037094 2.696 172.055878 0.123 173.03241 0.679 173.051331 0.079 173.057495 0.079 173.096359 0.152 173.522675 0.213 173.52507 0.221 174.052902 0.385 177.051331 0.218 178.04657 0.147 179.054367 0.483 179.066956 0.24 180.062225 3.804 180.984573 3.526 181.046097 0.084 182.034027 0.361 183.041916 2.49 184.037155 0.101 184.049759 0.256 184.055923 0.172 185.044968 1.061 185.057571 0.684 186.052444 0.207 186.071548 0.281 187.060577 0.249 188.043732 0.08 188.068451 0.321 189.051147 0.149 190.046799 0.124 190.122849 0.198 191.041763 0.168 191.067001 0.757 192.0625 0.08 196.04953 0.312 198.052795 1.225 198.99527 0.477 199.060623 0.617 199.073181 0.557 200.057526 0.098 200.068405 15.142 200.079422 0.099 201.076355 0.213 202.047653 0.459 203.055557 0.521 204.062241 0.258 206.078033 0.306 208.093674 0.089 209.057617 0.739 210.065475 0.567 211.060715 1.889 211.073303 0.17 212.068512 0.466 212.081146 0.158 214.084122 0.293 224.068558 1.134 225.076431 0.117 226.084198 16.068001 227.068146 0.082 227.092087 0.691 228.099869 6.712 230.079071 0.249 240.988037 1.515 241.083664 0.102 242.091629 0.708 244.094788 3.607 258.110321 6.428 259.087189 0.161 259.118347 4.235 260.126129 4.511 270.110596 0.254 302.13678 0.377 319.119751 0.166 319.163086 5.024 END IONS BEGIN IONS TITLE=CCMSLIB00010139359 PEPMASS=319.163 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=MCE-DRUG NAME=fluvoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139359 SCANS=9635 41.038528 5.674 43.017788 2.35 43.054211 0.918 44.049446 1.939 45.033428 14.465 45.035748 0.633 53.002041 0.751 53.038486 1.464 54.009827 0.358 55.017651 0.643 55.054134 5.042 56.025505 2.312 56.049294 0.376 56.964573 0.378 57.069809 2.109 60.044312 0.41 62.059978 4.208 71.049011 100.0 71.053307 1.581 71.056061 1.807 71.058273 0.741 71.060936 0.466 84.959465 5.426 87.08036 11.925 87.085938 0.158 102.9701 1.059 120.980469 0.282 130.054703 0.15 130.065094 2.372 130.076416 0.153 131.072845 2.659 132.080917 0.222 133.045105 0.165 145.025864 0.743 146.117691 0.172 149.711578 0.165 153.050735 0.161 158.09642 0.206 159.041779 0.453 160.056381 0.248 162.959122 0.159 162.973907 2.164 165.051392 0.245 171.041733 0.369 172.03717 1.399 173.525864 0.221 174.053223 0.224 180.062378 1.929 180.984573 3.526 183.042114 0.506 185.044922 0.341 185.057663 0.209 186.052246 0.207 191.067551 0.281 198.052933 0.785 198.99527 0.477 199.06105 0.272 200.068481 6.377 211.060883 0.379 212.06842 0.162 224.068222 0.172 226.084366 4.299 227.092285 0.426 228.09996 3.422 240.988037 1.515 242.091522 0.568 244.094971 1.162 258.110382 6.428 259.087189 0.161 259.118347 4.235 260.126251 3.562 270.110596 0.254 302.13678 0.377 319.119751 0.166 319.163086 5.024 END IONS BEGIN IONS TITLE=CCMSLIB00010139360 PEPMASS=319.163 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=MCE-DRUG NAME=fluvoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139360 SCANS=9636 41.038479 14.856 43.017742 6.153 43.054127 2.403 44.049366 5.076 45.033382 37.873001 45.035748 1.658 45.036785 0.976 53.002041 1.965 53.038429 3.832 54.009827 0.938 55.017651 1.683 55.054058 13.201 56.025497 6.054 56.049294 0.986 56.964573 0.99 57.069736 1.875 62.059811 1.686 71.048904 100.0 71.053429 2.709 71.055756 1.712 71.058044 1.094 84.95945 14.207 87.080208 2.297 102.9701 2.773 120.980469 0.738 130.054703 0.392 130.065094 6.21 130.076416 0.4 131.072845 6.961 132.080917 0.58 133.045105 0.431 145.025864 1.945 153.050735 0.422 158.09642 0.541 159.041779 1.187 160.056381 0.649 162.974426 0.436 165.051392 0.641 171.041733 0.967 172.037094 3.664 173.525864 0.579 174.053223 0.586 180.062378 5.052 180.985001 0.466 183.042114 1.324 185.044922 0.893 186.052246 0.543 191.067551 0.735 198.052917 2.055 200.068542 9.667 211.060883 0.993 212.06842 0.425 226.084534 0.794 228.099991 0.674 END IONS BEGIN IONS TITLE=CCMSLIB00010139361 PEPMASS=319.163 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=MCE-DRUG NAME=fluvoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139361 SCANS=9637 41.038685 1.655 43.017956 0.564 43.054329 0.901 44.049561 1.507 45.033581 4.035 53.038929 0.182 55.054268 2.639 57.069897 1.609 60.044388 0.458 62.060055 4.702 71.049095 100.0 71.053154 1.158 71.056244 1.112 71.058273 0.828 71.060982 0.382 87.080421 13.161 87.085938 0.176 146.117767 0.173 162.959122 0.178 162.973785 2.418 172.037338 0.362 180.984451 1.937 200.068283 4.667 226.084122 4.803 227.091705 0.389 228.099762 3.074 240.987762 1.693 242.091156 0.415 244.09465 0.737 258.110168 7.183 259.118103 4.732 260.125946 3.98 270.110718 0.284 302.13678 0.421 319.119751 0.186 319.162903 5.613 END IONS BEGIN IONS TITLE=CCMSLIB00010139362 PEPMASS=319.163 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=MCE-DRUG NAME=fluvoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ INCHIAUX=CJOFXWAVKWHTFT-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139362 SCANS=9638 41.038586 0.745 43.017818 0.796 43.054157 0.376 44.049442 1.385 45.033459 5.152 53.038532 0.332 55.05415 3.378 56.025581 0.217 57.069771 2.109 60.044235 0.404 62.059921 3.7 71.048981 100.0 71.053329 1.581 71.056068 1.807 71.058044 0.904 71.060898 0.466 84.959961 0.165 87.080307 11.925 146.117615 0.172 149.711578 0.165 162.974014 1.45 172.037308 0.342 180.984604 3.526 185.057663 0.209 198.052963 0.236 198.99527 0.477 199.06105 0.272 200.068588 6.377 224.068222 0.172 226.084625 3.908 227.092758 0.426 228.100128 3.422 240.988663 0.673 242.091751 0.568 244.095154 1.162 258.110901 2.718 259.087189 0.161 259.118683 2.999 260.126831 1.745 270.110443 0.171 302.13678 0.366 319.164093 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010139363 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139363 SCANS=9639 41.038631 3.012 58.065105 3.531 69.069801 4.917 71.048889 4.118 72.052101 1.663 74.096352 2.173 84.959541 1.45 86.096336 17.073999 89.038605 0.567 98.096413 2.761 117.05748 0.488 128.049484 2.002 129.057327 6.095 142.159073 48.389 143.060577 0.603 144.068329 2.479 149.707657 0.795 149.715591 2.378 149.717484 0.862 149.722107 1.074 149.730026 0.723 151.018478 1.068 155.060455 3.236 156.068314 13.828 163.018463 4.083 164.026321 1.754 173.521652 1.378 173.523041 1.346 173.526505 0.5 177.03421 2.102 178.02951 4.834 178.042068 1.432 179.037354 22.657 190.029541 1.755 190.042343 0.487 191.037277 34.116001 191.042496 0.558 192.04509 1.37 203.037415 3.167 205.053162 7.994 247.084976 0.573 247.099991 100.0 320.189728 10.783 END IONS BEGIN IONS TITLE=CCMSLIB00010139364 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139364 SCANS=9640 41.038494 5.3 58.06493 3.671 69.069656 14.398 71.048889 12.058 72.052101 4.87 74.096283 6.363 84.959541 4.248 86.096199 45.505001 98.096275 5.076 142.158936 57.215 156.06868 4.341 164.026245 5.136 173.520828 4.035 179.03743 43.631001 191.037354 24.603001 205.053497 6.523 247.100098 100.0 320.189728 31.577 END IONS BEGIN IONS TITLE=CCMSLIB00010139365 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139365 SCANS=9641 41.038494 11.648 58.06493 8.068 69.069656 31.641001 71.048973 9.699 74.096283 13.982 84.959541 9.334 86.096214 100.0 98.096275 11.155 142.159134 34.109001 156.06868 9.54 164.026276 8.905 173.520828 8.867 179.03743 95.883003 191.037354 54.066002 205.053497 14.336 247.100388 37.316002 END IONS BEGIN IONS TITLE=CCMSLIB00010139366 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139366 SCANS=9642 71.048904 11.087 86.096123 7.838 142.158936 57.215 164.02623 5.136 247.100143 100.0 320.190155 5.058 END IONS BEGIN IONS TITLE=CCMSLIB00010139367 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139367 SCANS=9643 71.048843 16.212 72.052101 6.548 142.158829 38.285 247.099976 100.0 320.189667 42.453999 END IONS BEGIN IONS TITLE=CCMSLIB00010139368 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139368 SCANS=9644 41.03867 0.173 42.034 0.244 45.033573 7.194 53.038635 0.117 54.033913 0.33 55.276848 0.193 63.269623 0.212 67.054245 0.103 68.049545 0.403 69.069923 0.227 70.065109 2.444 71.060364 0.102 77.038628 0.134 79.054276 0.23 80.049438 0.108 81.057388 0.249 89.059799 0.617 94.065331 0.247 95.04921 0.11 96.080826 2.593 98.096504 0.175 102.046448 0.104 104.049522 0.592 108.002914 0.135 109.010803 0.197 114.091415 0.314 117.057388 0.205 118.065186 0.535 119.072998 0.243 125.038719 0.104 126.046364 0.142 127.041763 0.103 132.101959 0.435 137.038666 0.229 138.04657 0.154 139.054382 3.152 140.049637 0.518 145.064896 0.124 149.038651 0.212 149.709442 0.227 149.713669 0.323 149.71582 0.581 149.718338 0.118 149.725052 0.199 150.046539 2.475 151.041809 0.146 151.054367 5.004 152.062149 0.998 153.057373 0.115 153.070084 0.178 158.117706 6.683 159.112762 0.425 161.038727 0.183 162.046555 0.166 163.054398 1.294 164.049622 0.93 164.062241 0.549 165.05751 0.172 165.070129 1.19 166.065353 0.672 167.073212 0.129 169.065033 10.969 170.060333 0.243 173.519348 0.299 173.521896 0.323 173.524765 0.346 173.528915 0.253 176.062302 0.282 177.057602 8.494 177.070084 0.215 178.065399 17.384001 179.060638 2.482 179.073242 1.013 180.081116 0.366 182.018723 0.215 183.026596 3.117 184.021988 0.158 184.0345 0.132 190.065353 0.547 191.073242 0.21 192.068451 0.67 192.08107 0.226 193.088837 0.671 194.060318 0.394 194.084091 0.19 194.096695 2.501 196.065445 0.208 196.075912 33.247002 196.086578 0.229 201.03717 1.318 201.057541 0.225 202.03241 0.201 202.065369 0.169 203.073273 0.459 204.055527 0.122 204.0811 1.209 205.07637 1.24 206.084198 1.006 206.096863 0.238 208.021973 0.121 209.02977 5.062 210.037552 12.457 211.033035 0.692 211.045456 0.241 216.068558 0.199 216.081131 0.241 217.076492 0.427 217.089355 0.144 218.084259 1.821 218.097061 0.101 219.092117 4.555 220.09996 1.465 220.112564 0.188 221.091354 0.196 221.094986 0.636 221.097549 0.534 221.107681 90.008003 221.117905 0.384 221.120422 0.606 221.124023 0.212 221.127609 0.108 225.048737 0.191 226.068909 0.298 228.048172 2.517 229.076385 0.214 230.096924 0.206 231.092087 1.065 232.099915 0.761 236.053329 0.15 237.048553 0.218 238.056366 0.242 245.107803 0.577 246.115463 0.104 247.123352 10.058 251.064392 0.279 252.072144 0.107 253.017365 0.238 253.059448 0.289 253.063919 0.735 253.067535 0.454 253.073837 0.413 253.079651 100.0 253.092056 0.371 253.095169 0.547 253.099701 0.215 253.104431 0.161 253.14183 0.343 279.09549 10.091 384.174591 9.57 END IONS BEGIN IONS TITLE=CCMSLIB00010139369 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139369 SCANS=9645 42.034031 0.531 45.033554 3.875 68.049599 0.634 70.065094 5.314 94.065514 0.49 96.08078 1.844 132.101959 0.945 158.117706 13.967 159.112488 0.568 173.519348 0.651 173.528915 0.55 177.05777 0.996 183.026642 0.825 196.075867 0.897 201.037247 1.242 205.076477 0.549 209.029846 2.136 210.037521 27.093 211.033463 1.059 219.092316 2.346 220.099869 0.778 221.107712 73.709999 226.068909 0.529 228.048096 2.352 245.108047 0.595 247.123337 18.013 251.064972 0.599 253.017365 0.518 253.079666 100.0 253.14183 0.747 279.09552 12.972 384.174591 20.813999 END IONS BEGIN IONS TITLE=CCMSLIB00010139370 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139370 SCANS=9646 42.034031 0.72 45.033554 5.257 68.049599 0.86 70.065094 7.21 94.065514 0.665 96.080795 2.501 132.101807 1.282 158.117783 2.623 177.05777 1.352 183.026642 1.119 196.075867 1.217 201.037247 1.685 205.076477 0.745 209.029846 2.897 210.037537 36.755001 211.033463 1.436 219.092316 3.183 220.099869 1.056 221.107727 100.0 226.068909 0.717 228.048096 3.191 245.108047 0.807 247.123367 24.438 251.064972 0.813 253.079742 31.726 279.095551 7.474 END IONS BEGIN IONS TITLE=CCMSLIB00010139371 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139371 SCANS=9647 96.08075 0.814 132.102112 0.842 158.117706 13.967 159.112488 0.568 173.518768 0.593 173.528915 0.55 210.037415 1.701 221.107651 6.136 247.122894 0.759 253.017365 0.518 253.079559 100.0 253.14183 0.747 279.095428 12.972 384.173981 4.517 END IONS BEGIN IONS TITLE=CCMSLIB00010139372 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139372 SCANS=9648 158.117706 11.825 173.519867 1.251 221.107498 1.102 253.079819 100.0 279.095734 7.887 384.174713 40.016998 END IONS BEGIN IONS TITLE=CCMSLIB00010139373 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139373 SCANS=9649 42.034031 0.72 45.03363 5.257 68.049599 0.86 70.065201 7.21 94.065514 0.665 96.080856 2.501 132.102097 1.282 158.11795 2.623 177.057983 1.352 183.026688 1.119 196.076141 1.217 201.037231 1.685 205.076477 0.745 209.029907 2.897 210.037628 36.755001 211.033463 1.436 219.092346 3.183 220.099792 1.04 221.107819 100.0 226.068909 0.717 228.048248 3.191 245.108047 0.807 247.123505 24.438 251.064972 0.813 253.079849 31.726 279.095703 7.474 END IONS BEGIN IONS TITLE=CCMSLIB00010139374 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139374 SCANS=9650 96.080727 0.621 132.101898 0.99 158.117554 12.697 159.112488 0.702 173.528915 0.68 210.037201 1.712 221.107422 6.262 253.017365 0.639 253.079346 100.0 279.095154 13.73 384.173798 3.795 END IONS BEGIN IONS TITLE=CCMSLIB00010139375 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010139375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139375 SCANS=9651 158.117798 11.191 173.519867 1.42 253.079971 100.0 279.095978 8.053 384.174927 38.362999 END IONS BEGIN IONS TITLE=CCMSLIB00010139376 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139376 SCANS=9652 46.99284 0.564 48.984028 0.797 51.004139 0.263 53.002285 0.306 61.00732 0.57 61.979229 0.276 62.015087 0.676 62.96328 0.417 63.022976 0.219 64.011932 0.378 64.018227 0.461 64.030769 0.338 67.041656 0.742 67.516068 0.198 72.984001 1.979 73.979263 0.236 74.003654 0.513 75.004128 0.46 77.026054 0.332 78.033882 0.736 80.013176 0.499 84.965263 0.205 87.010406 0.579 88.011925 0.667 88.018204 4.017 91.041718 2.472 91.994301 0.277 93.020973 0.213 95.036598 6.267 96.044434 0.258 96.983986 2.255 97.979248 0.312 99.004196 0.394 99.010399 0.319 100.018196 0.223 106.028816 0.766 106.052658 0.378 108.024467 3.643 108.965202 0.492 108.984055 0.535 109.052246 0.214 111.00412 0.61 111.024117 0.214 111.047981 3.95 112.01194 1.411 112.039383 0.666 115.029144 2.027 116.049553 0.648 117.044891 0.197 118.008804 0.538 118.052658 5.187 120.044525 0.236 122.987068 0.407 123.994911 5.778 124.019409 1.062 126.034966 3.543 126.974457 0.27 127.026443 0.556 128.030624 0.218 128.049484 0.635 128.990372 0.311 130.022552 0.273 130.039978 0.227 131.029297 0.376 132.037109 0.676 133.03978 0.273 133.044937 11.58 133.979279 1.418 134.040207 1.116 134.047684 0.39 135.055328 0.386 136.01944 0.324 137.027267 3.407 138.010605 0.247 138.015076 1.48 139.022888 14.299 140.049652 1.586 141.026016 0.205 142.005508 0.538 144.001175 0.293 144.04451 2.135 145.032318 0.252 145.044891 0.55 146.040161 14.083 146.052765 1.398 146.98082 1.977 147.03537 0.554 147.048019 0.575 148.055984 3.076 149.713303 0.237 149.71524 1.155 149.717758 0.608 149.998077 7.014 150.035126 1.086 150.047684 0.197 151.989792 0.416 152.014389 1.549 153.044846 6.094 153.985504 0.992 154.029114 0.302 154.04007 3.385 154.072144 0.665 154.993332 0.479 155.060455 1.092 156.025574 0.417 156.996414 0.545 158.040222 7.525 158.047546 0.23 158.980911 1.759 159.04805 4.161 160.032059 1.383 160.055908 9.045 161.027344 0.824 161.044937 0.918 162.035126 0.379 162.07132 0.745 163.055527 0.43 164.025696 0.614 164.050781 3.165 166.005524 1.398 166.021317 1.031 167.018066 0.331 167.037262 0.577 167.060669 0.402 168.008774 1.317 168.044907 0.182 170.040634 0.208 171.035431 0.219 171.055588 1.925 171.996246 0.405 172.043549 0.465 172.056015 1.663 173.051239 13.213 173.063705 1.069 173.521439 0.767 173.524109 0.825 173.526382 0.582 173.531006 0.528 173.991928 2.478 174.026352 0.211 174.035233 34.550999 174.046875 0.301 174.97612 0.214 174.987076 0.39 175.030518 2.598 175.043091 0.967 175.066956 2.519 176.007675 4.652 177.022308 0.252 177.993103 9.299 178.066498 0.631 179.996185 0.355 181.039902 1.94 181.991821 1.338 183.035583 1.215 183.055908 0.533 186.035187 0.821 186.059174 0.283 187.043076 9.794 187.066895 0.714 188.050934 13.582 189.045959 0.31 190.066544 0.817 193.016663 29.381001 195.00621 1.687 195.055527 0.683 196.013947 3.5 196.039413 0.218 199.030685 0.608 200.038361 0.571 200.050781 0.469 200.074539 0.211 201.046158 5.86 201.058731 2.157 201.975769 0.35 201.986893 49.782001 202.030228 0.906 202.054092 0.568 203.061783 0.492 204.045776 0.18 209.034821 0.309 215.061981 2.974 216.046066 3.376 217.077301 0.903 219.056473 0.252 221.049088 0.417 221.072678 5.8 222.060516 2.213 223.050644 0.608 227.025513 0.304 228.033432 0.558 229.041214 6.98 229.065735 0.615 241.041153 0.723 242.048904 1.488 242.072739 0.237 243.056854 6.944 244.088593 10.621 245.035889 0.193 247.051727 33.448002 247.059402 0.252 247.066833 0.298 252.02652 2.044 255.0439 0.497 261.067352 1.831 262.09906 1.604 270.045227 0.202 270.050323 0.589 270.06781 100.0 270.08493 0.62 271.024719 0.232 272.032104 0.465 275.047272 1.302 284.014954 0.42 288.078552 15.445 292.022217 0.412 388.070374 0.611 404.040405 0.979 424.047699 3.211 443.072632 0.709 465.072968 1.651 483.083893 13.005 END IONS BEGIN IONS TITLE=CCMSLIB00010139377 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139377 SCANS=9653 111.047981 7.685 118.052696 1.62 126.035172 3.977 128.049469 1.236 133.045166 1.405 148.056015 5.985 149.71492 0.746 154.072144 1.294 155.060455 2.125 158.040543 1.234 160.056076 3.703 161.044983 1.787 162.07132 1.449 167.037262 1.123 172.056244 1.057 173.051376 3.84 173.521103 1.492 173.531006 1.028 174.035294 5.969 175.066956 4.902 176.007675 9.051 183.055908 1.036 187.043259 1.234 188.051086 8.423 190.066544 1.589 193.016769 23.625999 195.00621 3.283 196.013947 6.809 201.04631 2.239 201.986954 75.428001 203.061783 0.957 215.062424 2.015 216.04628 5.896 217.077301 1.758 221.049088 0.811 221.072678 11.286 222.060516 4.306 229.041138 4.197 229.065735 1.197 243.057053 8.861 244.088593 20.665001 247.051819 52.756001 252.02652 3.978 255.043808 0.966 261.067474 3.562 262.09906 3.12 270.068024 100.0 272.032104 0.904 275.047394 2.533 284.014954 0.817 288.078491 23.990999 292.022217 0.802 388.070374 1.188 404.040405 1.906 424.047699 6.247 443.072632 1.38 465.072968 3.212 483.083893 25.302999 END IONS BEGIN IONS TITLE=CCMSLIB00010139378 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139378 SCANS=9654 111.048019 10.189 118.052696 2.148 126.035172 5.272 128.049469 1.638 133.045166 1.863 148.056015 7.935 155.060455 2.817 158.040543 1.636 160.056076 4.91 161.044983 2.369 162.07132 1.921 172.056244 1.401 173.051376 5.091 173.52095 1.978 174.035294 7.914 175.066956 6.499 176.00769 11.999 183.055908 1.374 187.043259 1.636 188.051056 11.167 190.066544 2.107 193.016785 16.728001 195.00621 4.352 196.013947 5.259 201.04631 2.969 201.986954 100.0 203.061783 1.268 215.062424 2.672 216.046112 7.816 217.077301 2.331 221.049088 1.075 221.072693 14.962 222.060486 5.709 229.041138 5.564 229.065735 1.587 243.057007 11.747 244.088608 18.549 247.051834 69.942001 252.02652 5.273 255.043808 1.281 261.067474 4.723 270.068024 89.458 272.032104 1.199 284.014954 1.083 288.079254 2.62 388.070374 1.576 404.039886 2.435 424.046661 2.549 END IONS BEGIN IONS TITLE=CCMSLIB00010139379 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139379 SCANS=9655 149.71492 2.948 154.072144 5.114 173.531006 4.061 196.013596 5.147 262.098663 7.066 270.067261 4.441 288.078308 69.117996 443.072632 5.453 465.072998 5.096 483.083893 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139380 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139380 SCANS=9656 111.047729 1.165 167.037262 1.123 173.521255 1.43 176.007629 3.341 188.051285 1.377 193.016754 23.625999 196.014008 6.809 201.986954 38.727001 216.047363 0.912 221.072662 6.524 222.060593 1.571 243.057312 1.414 244.088577 20.665001 247.051773 28.5 261.067444 1.384 262.099304 3.12 270.068024 100.0 275.047394 2.533 288.078583 23.990999 292.022217 0.802 404.040894 1.906 424.048004 6.247 465.072937 3.212 END IONS BEGIN IONS TITLE=CCMSLIB00010139381 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139381 SCANS=9657 42.033714 0.497 44.049358 35.157001 44.051651 1.505 44.053986 0.334 45.057358 0.283 62.015156 0.151 63.022938 4.168 65.038582 5.271 75.022919 0.465 87.022903 0.357 89.038567 6.682 91.054222 3.33 98.015137 0.129 102.046417 0.52 114.046532 0.151 115.054222 37.316002 115.057228 0.325 115.059013 0.292 126.046371 0.23 139.054276 1.275 140.049438 0.222 140.062164 0.246 141.0634 0.338 141.069839 57.958 141.072281 0.826 141.075928 0.437 141.079605 0.535 141.095154 0.305 149.712677 0.171 149.716461 0.395 149.718445 0.271 150.046463 0.397 152.062073 0.592 153.06987 0.804 163.054352 0.232 164.061951 0.132 165.069885 0.646 166.06517 0.756 167.07309 0.637 167.085739 0.586 168.080902 2.015 173.522079 0.258 173.523499 0.216 173.525879 0.175 173.529495 0.282 211.075974 0.601 211.123215 100.0 211.159836 0.484 211.17099 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010139382 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139382 SCANS=9658 42.033714 0.497 44.049358 35.157001 44.051651 1.505 44.053986 0.334 45.057358 0.283 115.054108 3.059 141.069778 45.445999 141.080093 0.535 141.095154 0.305 153.069855 0.523 165.069504 0.266 166.065048 0.635 167.07312 0.4 168.080917 0.67 173.521408 0.258 173.529495 0.282 211.075974 0.601 211.123215 100.0 211.159836 0.484 211.17099 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010139383 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139383 SCANS=9659 42.033737 1.094 44.049408 54.612999 44.051655 2.01 45.057358 0.623 115.054108 6.732 141.069809 100.0 141.080093 1.178 141.095154 0.672 153.069855 1.151 165.069504 0.586 166.064957 1.397 167.07312 0.88 168.080933 1.473 173.521408 0.567 173.529495 0.622 211.123489 4.612 END IONS BEGIN IONS TITLE=CCMSLIB00010139384 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139384 SCANS=9660 44.049328 3.201 141.070679 0.562 211.075974 0.601 211.123199 100.0 211.159836 0.484 211.17099 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010139385 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139385 SCANS=9661 42.033684 1.17 44.049328 100.0 44.051647 4.281 44.053986 0.949 141.069656 58.181 153.06987 0.938 166.065247 0.749 168.080902 1.849 211.12323 57.59 END IONS BEGIN IONS TITLE=CCMSLIB00010139386 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139386 SCANS=9662 42.033749 0.927 44.049427 57.161999 44.051651 1.633 44.052761 1.15 45.057358 0.724 115.054131 7.822 141.069885 100.0 141.09523 0.663 153.069824 1.337 165.069504 0.681 166.065063 1.386 167.072815 1.022 168.080902 1.1 173.521408 0.659 211.12355 4.503 END IONS BEGIN IONS TITLE=CCMSLIB00010139387 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139387 SCANS=9663 44.049335 3.201 141.070694 0.562 211.076111 0.601 211.12323 100.0 211.171127 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010139388 PEPMASS=211.123 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=MCE-DRUG NAME=naphazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CC3=NCCN3)cccc2c1 INCHI=InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) INCHIAUX=CNIIGCLFLJGOGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139388 SCANS=9664 44.049335 100.0 44.051651 4.437 44.052692 2.913 44.053986 0.938 141.069687 60.889999 153.06987 1.01 168.081131 1.992 211.12326 57.013 END IONS BEGIN IONS TITLE=CCMSLIB00010139389 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139389 SCANS=9665 41.038651 0.282 42.033947 0.245 44.013157 1.5 44.979427 0.609 45.557415 0.368 45.55978 0.411 52.018265 0.195 57.013538 5.103 57.987175 0.29 59.029194 1.331 60.98399 0.263 62.015114 0.308 63.022934 7.495 64.018211 0.238 65.038574 7.073 68.97934 1.114 69.974541 0.194 72.983971 0.431 75.022919 0.939 76.018219 0.238 78.940392 2.257 81.013496 0.377 81.987167 0.898 83.029144 9.519 85.979317 0.357 87.022942 0.678 88.018143 0.327 89.026001 0.397 89.038567 9.391 90.033836 1.983 92.979332 0.455 96.036903 0.318 96.984123 0.217 102.046272 0.437 102.940346 0.226 104.956062 2.135 105.987122 0.627 106.98233 0.19 106.99498 0.587 107.029167 0.647 108.002876 0.566 108.998123 0.372 109.044815 33.765999 109.047447 0.387 111.994911 0.314 113.038528 0.307 114.046387 0.233 115.054253 44.785 115.056633 0.371 115.058929 0.347 116.036911 0.977 116.979202 0.264 117.044739 0.499 119.990257 0.308 122.999634 0.388 123.994888 0.687 125.002701 1.734 131.99025 0.498 132.002853 0.263 132.960861 0.254 132.998108 4.315 133.010681 0.708 133.041901 0.241 133.044907 16.924999 134.005936 3.595 134.052689 0.974 135.036652 0.469 135.054199 0.447 135.060486 100.0 135.062943 0.59 135.065231 0.875 135.069366 0.774 139.005798 2.923 140.956192 0.255 141.963882 1.483 143.966934 0.299 147.971405 0.255 149.708374 0.382 149.713913 0.599 149.716263 1.642 149.722992 0.357 149.725647 0.263 151.005844 0.815 152.013672 6.627 152.016479 0.562 152.086884 1.226 152.9561 0.649 153.021454 0.373 153.951385 0.502 153.963913 0.3 156.974777 0.492 159.001266 0.893 159.971664 0.203 160.009079 11.573 161.016907 12.743 162.917267 0.366 163.005859 0.355 163.03244 0.644 164.932632 0.326 166.959274 0.479 167.967102 1.578 167.979645 1.415 168.97496 3.038 169.016663 0.267 169.982712 0.216 172.967148 0.33 173.516174 0.366 173.521347 0.62 173.52446 0.736 173.527435 0.645 173.530655 0.434 173.974838 1.179 176.932892 0.63 177.011826 0.218 180.962357 0.739 185.97757 0.213 186.982681 7.99 187.925003 0.269 188.932877 0.881 189.928207 0.638 194.978027 7.968 195.985855 13.129 196.993561 0.464 198.001572 2.365 199.990448 0.355 201.928314 0.251 203.944077 0.616 215.931381 0.286 222.973129 2.202 224.98822 0.229 230.955032 1.142 232.970581 1.131 241.007507 0.352 257.968048 0.429 258.933472 0.304 258.949554 48.699001 258.965576 0.327 275.97641 4.852 410.029388 15.941 427.056519 1.434 END IONS BEGIN IONS TITLE=CCMSLIB00010139390 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139390 SCANS=9666 45.557415 0.617 45.55978 0.689 78.940384 0.877 104.956062 1.494 109.044899 13.891 115.054337 35.041 133.045044 12.303 135.036652 0.786 135.060486 100.0 135.069763 1.298 152.014008 2.315 152.086807 2.056 160.009247 4.868 161.017136 4.37 168.975204 1.317 173.516174 0.614 173.520844 1.04 173.525253 1.234 173.527435 1.082 173.530655 0.727 186.982986 3.915 194.978195 4.308 195.986053 10.648 198.001831 2.927 203.944611 0.889 222.973328 2.463 230.955231 1.917 232.970703 1.897 257.968048 0.72 258.949768 50.745998 275.97641 8.14 410.029388 26.742001 427.056519 2.406 END IONS BEGIN IONS TITLE=CCMSLIB00010139391 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139391 SCANS=9667 78.940384 0.877 104.956062 1.494 109.044914 13.891 115.054344 35.041 133.045044 12.303 135.036652 0.786 135.060608 100.0 152.014008 2.315 160.009247 4.868 161.017136 4.37 168.975204 1.317 173.525253 1.234 186.982986 3.915 194.978195 4.308 195.986053 10.648 198.001831 2.927 203.944611 0.889 222.973328 2.463 230.955231 1.917 232.971024 1.897 257.968048 0.72 258.949951 50.745998 END IONS BEGIN IONS TITLE=CCMSLIB00010139392 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139392 SCANS=9668 109.044746 1.39 115.054253 0.95 135.060425 100.0 135.069763 1.645 152.08696 2.605 173.520844 1.318 173.530655 0.922 232.970322 1.994 258.949615 46.835999 275.97644 10.314 410.029541 20.863001 END IONS BEGIN IONS TITLE=CCMSLIB00010139393 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139393 SCANS=9669 45.557415 2.308 45.55978 2.577 135.059967 53.757 152.086594 6.14 173.516174 2.297 173.527435 4.048 258.949188 24.924 275.976196 7.393 410.029266 100.0 427.056519 8.997 END IONS BEGIN IONS TITLE=CCMSLIB00010139394 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139394 SCANS=9670 78.940315 0.877 104.956032 1.362 109.044922 13.891 115.054352 35.041 133.045044 12.303 135.036652 0.786 135.060608 100.0 152.013962 2.315 160.009262 4.868 161.017136 4.37 168.975204 1.115 173.525146 1.234 186.983017 3.516 194.978134 4.308 195.985962 10.412 198.001678 2.874 203.944931 0.889 222.973145 2.217 230.955261 1.917 232.970871 1.897 258.94986 50.745998 END IONS BEGIN IONS TITLE=CCMSLIB00010139395 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139395 SCANS=9671 109.044746 1.349 115.054268 0.95 135.06041 100.0 135.069824 1.645 152.086746 2.605 173.520844 1.318 232.970276 1.994 258.949554 46.835999 275.976379 10.314 410.02951 20.863001 END IONS BEGIN IONS TITLE=CCMSLIB00010139396 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=MCE-DRUG NAME=Afuresertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1 INCHIAUX=AFJRDFWMXUECEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139396 SCANS=9672 45.55978 2.596 135.060013 54.144001 152.086517 5.161 173.527435 4.077 258.949249 25.104 275.976288 7.446 410.029449 100.0 427.056213 7.672 END IONS BEGIN IONS TITLE=CCMSLIB00010139397 PEPMASS=484.123 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=MCE-DRUG NAME=nicergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139397 SCANS=9673 42.033916 4.024 44.049484 8.327 56.049568 1.211 70.064995 3.028 94.065201 1.228 141.069839 2.018 144.080826 4.048 149.710754 2.679 149.713898 6.394 149.717087 6.517 151.05426 1.116 152.062073 3.22 153.069794 1.515 155.944351 1.419 165.070007 1.151 166.065475 1.476 167.07309 11.167 168.080917 26.997 169.064926 2.92 169.088699 2.297 170.096497 12.128 173.519073 3.877 173.524429 4.734 173.526932 4.107 176.062286 1.16 178.065353 2.085 179.07309 1.143 179.085724 3.364 180.080811 3.863 181.07605 3.904 181.088791 17.91 181.101288 1.366 182.096649 60.824001 183.939438 2.073 190.065063 2.715 191.072952 1.632 192.081024 2.391 193.088623 5.455 194.096619 11.853 195.091537 9.673 195.104507 8.678 196.099625 30.145 196.111908 1.416 197.107468 1.861 201.950027 5.713 204.080933 2.101 205.076126 5.899 205.088882 16.650999 206.084137 1.382 206.096634 11.35 207.092026 12.286 207.104446 6.456 208.099747 6.578 208.112335 21.084999 209.107407 5.003 210.111984 2.526 210.115433 5.629 210.128006 11.9 211.123306 49.529999 217.076248 2.728 218.084061 3.314 218.096924 4.603 219.09198 7.285 219.104584 3.876 220.099823 7.221 220.112411 21.753 221.107758 54.500999 221.120148 2.223 222.115494 6.876 222.12796 6.38 223.123489 19.785999 223.135559 1.186 233.107788 1.291 234.115463 7.614 235.123428 59.365002 236.131271 28.584999 237.139175 6.727 249.138962 17.679001 250.146759 1.226 251.154465 100.0 253.133911 3.06 267.149414 2.626 268.157471 9.224 437.073364 3.882 452.096649 63.604 END IONS BEGIN IONS TITLE=CCMSLIB00010139398 PEPMASS=484.123 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=MCE-DRUG NAME=nicergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139398 SCANS=9674 44.049374 9.407 70.064934 4.761 149.710754 4.211 167.07309 6.879 168.080994 29.613001 170.096436 17.02 173.519073 6.095 173.526825 6.457 179.085724 4.755 181.088837 20.618999 182.09671 87.892998 193.088425 5.058 194.09668 14.554 195.090454 6.053 195.104904 8.462 196.099655 41.466 201.949921 8.982 205.088959 22.586 206.096664 15.143 207.092178 12.52 208.112381 32.515999 209.10733 4.758 210.111984 3.971 210.128082 11.724 211.123398 77.874001 218.097244 7.237 220.112442 33.027 221.107925 75.388 222.115662 7.694 223.123703 31.108999 234.115509 9.102 235.123657 73.223 236.131409 44.943001 237.139465 7.662 249.139359 13.842 251.154831 65.228996 253.133987 4.812 268.158051 6.783 452.096832 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139399 PEPMASS=484.123 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=MCE-DRUG NAME=nicergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139399 SCANS=9675 44.049374 10.702 70.064934 5.417 167.07309 7.827 168.080994 33.693001 170.096436 19.365 179.085724 5.41 181.088837 23.459 182.09671 100.0 193.088425 5.755 194.09668 16.558001 195.090454 6.887 195.104904 9.627 196.099655 47.176998 201.949921 10.219 205.088959 25.697001 206.096664 17.229 207.092178 14.245 208.112381 36.994999 209.10733 5.413 210.111984 4.519 210.128082 13.338 211.123398 88.599998 218.097244 8.234 220.112442 37.576 221.107925 85.772003 222.115662 8.753 223.123703 35.394001 234.115509 10.356 235.123657 83.308998 236.131409 51.133999 237.139465 8.718 249.139359 15.749 251.154831 74.213997 253.133987 5.474 268.158051 7.718 END IONS BEGIN IONS TITLE=CCMSLIB00010139401 PEPMASS=484.123 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=MCE-DRUG NAME=nicergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139401 SCANS=9677 149.710754 4.691 173.519073 6.79 452.096893 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139402 PEPMASS=516.087 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=MCE-DRUG NAME=Cefozopran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1 INCHI=InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 INCHIAUX=QDUIJCOKQCCXQY-WHJQOFBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139402 SCANS=9678 41.038658 0.188 42.033897 13.673 44.979355 0.865 51.022972 0.125 52.018223 1.871 53.038544 0.94 56.013123 0.206 56.049503 0.452 57.04475 0.089 59.990238 0.098 62.005608 0.36 65.038429 0.193 66.033813 2.198 68.049393 0.528 68.979317 0.172 69.044693 0.417 70.028809 0.085 71.977631 1.194 72.997993 1.691 73.993233 5.37 75.00103 0.228 78.033829 0.23 79.02906 1.374 79.041603 0.15 80.03688 0.146 80.049301 2.236 83.977814 0.089 85.010536 1.839 86.005707 0.179 93.044716 7.545 94.039978 0.169 94.052528 0.179 95.06031 0.818 96.044197 0.37 97.010551 4.285 97.039604 3.939 98.0056 0.265 98.977257 0.147 99.972534 0.778 101.004234 0.408 105.044685 0.512 106.028542 0.28 106.05246 0.626 107.060349 0.836 110.005829 0.51 111.013565 0.237 111.05529 0.259 112.021492 4.095 112.039207 0.261 120.035118 0.393 120.045067 0.089 120.047615 0.167 120.050423 0.544 120.055618 100.0 120.059586 1.093 120.063309 0.451 120.075638 0.352 122.005798 0.638 124.02153 2.369 125.029442 0.31 125.999458 1.526 127.007271 2.691 128.015076 0.435 129.023071 0.318 137.016861 0.609 139.032471 4.12 140.016464 3.653 140.040268 0.7 141.048141 0.3 141.994415 10.409 142.031448 0.222 149.713364 0.159 149.715683 0.711 149.718246 0.236 152.016418 0.578 153.9944 0.31 157.01796 4.688 165.011856 0.382 166.018967 0.208 167.027481 13.414 168.011322 0.17 170.027054 0.657 173.523605 0.396 173.529587 0.343 175.028778 1.602 176.028046 0.203 182.013718 0.34 183.021423 0.528 185.01297 0.102 185.038147 0.286 185.082367 0.176 198.974548 0.103 202.039291 0.332 203.023819 0.498 211.017456 0.687 213.031845 0.65 214.039902 0.266 215.119034 0.212 226.993515 0.214 233.061157 0.379 242.034531 0.919 243.045502 0.543 245.061005 0.353 248.007172 0.191 250.021896 1.111 266.017273 0.168 275.016754 0.17 276.025299 0.714 278.016174 0.413 278.041595 0.348 293.027222 0.222 294.035889 0.606 297.059204 0.257 307.042572 0.196 309.059937 0.169 311.025452 0.173 325.053833 2.323 351.032623 0.184 353.048309 0.277 369.043213 3.654 397.038361 1.524 516.08667 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010139403 PEPMASS=516.087 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=MCE-DRUG NAME=Cefozopran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1 INCHI=InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 INCHIAUX=QDUIJCOKQCCXQY-WHJQOFBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139403 SCANS=9679 44.979233 1.286 53.038403 1.645 56.013107 0.405 62.005608 0.706 65.038429 0.378 68.049301 1.036 72.997856 1.374 73.993095 10.534 75.000969 0.448 78.03392 0.395 80.049202 4.386 85.010422 3.607 86.005707 0.351 93.044441 0.647 94.052544 0.352 95.06028 1.605 96.044044 0.725 97.010475 8.405 97.039131 0.4 98.005501 0.521 99.972466 0.475 101.004227 0.801 105.044678 1.004 106.028511 0.548 106.052383 1.228 107.060303 1.64 110.005783 1.001 111.013565 0.465 112.021454 8.033 112.039207 0.512 120.035118 0.771 120.055618 100.0 120.06398 0.884 120.075638 0.69 122.005714 1.251 124.021523 4.647 125.029472 0.609 125.99942 2.994 127.007278 5.28 128.01506 0.854 129.023071 0.624 137.016876 1.196 139.032471 8.083 140.016464 7.167 140.040222 1.374 141.048172 0.589 141.994415 20.419001 142.031448 0.435 152.016418 1.135 153.994385 0.608 157.017975 9.197 165.011841 0.748 166.018967 0.409 167.027481 26.316 168.011322 0.334 170.027054 1.289 173.52417 0.732 173.529587 0.673 175.028793 3.143 176.028168 0.398 182.013718 0.667 183.021484 1.036 185.038147 0.56 185.082367 0.346 202.039291 0.652 203.023865 0.977 211.017456 1.348 213.031845 1.275 214.039902 0.521 215.119034 0.416 226.993378 0.419 233.061157 0.744 242.034531 1.804 243.04567 1.066 245.061005 0.692 248.007172 0.374 250.021912 2.179 266.017273 0.33 275.016754 0.333 276.025299 1.4 278.016174 0.81 278.041595 0.683 293.027222 0.436 294.035889 1.188 297.059204 0.504 307.042572 0.385 309.059937 0.331 311.025452 0.34 325.053772 4.556 351.032623 0.362 353.048309 0.544 369.043213 7.169 397.038361 2.99 516.08667 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010139404 PEPMASS=516.087 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=MCE-DRUG NAME=Cefozopran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1 INCHI=InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 INCHIAUX=QDUIJCOKQCCXQY-WHJQOFBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139404 SCANS=9680 44.979233 2.667 53.038403 3.411 56.013107 0.84 62.005608 1.464 65.038429 0.784 68.049301 2.148 72.997856 2.85 73.993095 21.848 75.000969 0.929 78.03392 0.818 80.049202 9.097 85.010422 7.481 86.005707 0.727 93.044441 1.342 94.052544 0.729 95.06028 3.329 96.044044 1.504 97.010475 17.433001 97.039131 0.829 98.005501 1.08 99.972466 0.985 101.004227 1.662 105.044678 2.082 106.028511 1.138 106.052383 2.547 107.060219 3.401 110.005783 2.077 111.013504 0.965 112.021408 16.660999 112.039207 1.062 120.055542 100.0 120.06398 1.834 120.07563 0.961 122.005714 2.595 124.021507 9.637 125.029472 1.263 125.99942 6.21 127.007248 10.95 128.01506 1.771 129.023071 1.295 137.016876 2.48 139.032471 16.764999 140.016449 14.865 140.040176 2.849 141.048111 1.222 141.994415 42.349998 142.031418 0.821 152.015945 0.688 153.994385 1.26 157.017975 19.073999 165.011841 1.552 166.018967 0.847 167.027496 10.257 168.011322 0.693 173.524155 1.518 175.028763 6.518 176.028168 0.826 182.013718 1.382 183.021225 2.15 185.082367 0.717 215.119034 0.863 226.993378 0.87 233.061005 0.962 243.04567 2.21 248.007172 0.776 250.022583 1.787 END IONS BEGIN IONS TITLE=CCMSLIB00010139405 PEPMASS=516.087 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=MCE-DRUG NAME=Cefozopran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1 INCHI=InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 INCHIAUX=QDUIJCOKQCCXQY-WHJQOFBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139405 SCANS=9681 107.060448 0.545 112.0215 1.759 120.035118 0.771 120.055649 100.0 120.075638 0.69 127.007133 0.45 139.032532 1.831 152.016495 0.898 157.018204 0.531 167.027512 10.391 170.026749 0.688 173.529587 0.673 202.039551 0.451 203.024094 0.563 211.017639 0.494 213.031891 0.352 214.040131 0.325 233.061737 0.378 242.034607 1.804 245.061203 0.357 250.021729 1.033 266.017273 0.33 276.025696 0.561 278.041595 0.683 294.03537 0.673 297.058929 0.504 325.053894 4.021 353.04837 0.544 369.043335 7.169 397.038605 2.99 516.08667 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010139406 PEPMASS=516.087 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=MCE-DRUG NAME=Cefozopran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1 INCHI=InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 INCHIAUX=QDUIJCOKQCCXQY-WHJQOFBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139406 SCANS=9682 85.010406 0.417 107.060349 1.744 111.013634 0.51 112.021553 3.489 120.055626 100.0 120.075645 0.752 124.021645 0.551 127.007423 1.575 139.032455 5.66 140.016571 1.627 140.040359 0.441 141.048233 0.626 142.031464 0.489 152.01651 1.278 157.01796 3.267 167.027466 29.634001 170.027206 1.452 173.5242 0.798 175.028915 1.022 183.022202 0.431 185.038147 0.631 202.039124 0.734 203.023727 1.1 211.017395 1.519 213.03183 1.436 214.039764 0.587 233.060944 0.838 242.034454 1.951 245.060913 0.78 250.021729 2.454 275.016754 0.375 276.025146 1.577 278.016174 0.913 293.027222 0.491 294.036163 1.338 297.059631 0.359 307.042572 0.434 309.059937 0.373 311.025452 0.383 325.05368 5.131 351.032623 0.407 353.048248 0.393 369.04303 6.251 397.037415 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010139407 PEPMASS=254.088 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=MCE-DRUG NAME=Neopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 INCHIAUX=BMQYVXCPAOLZOK-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139407 SCANS=9683 40.018223 0.526 41.026138 0.282 41.038643 1.019 42.033894 1.493 43.029125 1.649 51.022968 1.593 52.018219 2.084 53.02607 0.255 53.038578 0.414 54.033852 2.84 55.017864 2.077 55.029102 1.117 55.041664 0.414 56.049519 1.389 62.018478 0.443 64.018181 1.019 65.013435 0.905 66.021225 1.467 66.033813 4.058 67.017845 0.345 67.029037 4.448 67.041656 0.23 68.013123 0.312 68.024307 1.603 68.036865 2.35 68.049416 2.733 69.008316 0.719 69.044708 2.156 76.018135 0.287 77.013397 0.259 78.008636 0.352 78.033791 4.271 79.029037 4.635 80.036865 0.598 80.0495 0.281 81.04467 6.315 82.028702 2.293 82.039955 0.228 82.052528 1.267 83.060379 0.724 84.044334 0.285 84.055649 0.275 85.039619 0.564 85.05088 1.343 86.034943 0.359 91.029053 1.657 92.024284 2.5 92.03688 1.374 93.032135 2.714 93.04467 8.771 93.901489 0.524 94.028656 2.801 94.039909 1.774 95.023956 0.89 95.047729 1.452 95.060287 1.895 96.031815 2.012 96.044304 0.47 96.055618 1.265 97.039627 1.665 103.029037 1.852 105.032127 0.335 105.044708 0.698 106.039948 20.621 106.052483 0.355 107.023949 0.695 107.047714 2.431 108.055573 3.386 109.03965 1.326 109.063393 3.671 110.034706 0.258 110.07135 0.298 111.055367 0.428 112.03933 0.226 112.050514 5.951 118.039902 6.952 119.023994 5.659 119.03524 0.968 120.043037 2.206 120.055557 1.463 121.03952 1.052 121.050797 1.273 122.034882 4.797 122.071167 1.714 123.042595 2.607 123.05513 0.288 124.038101 0.464 124.050507 16.711 125.034485 0.253 130.039902 0.299 131.035217 0.344 132.042877 1.137 133.050888 13.847 134.034866 5.776 134.058685 10.516 135.030167 0.256 135.042709 1.414 135.066513 1.118 136.037918 0.257 136.050552 4.79 136.061737 0.284 137.034668 0.365 137.045731 3.166 138.066208 0.967 139.05014 0.335 139.061539 0.252 140.034378 0.318 140.045364 2.107 140.056763 0.328 145.050873 5.377 146.03479 1.311 147.018921 0.357 147.030029 2.161 147.053986 0.297 147.066483 7.392 148.037888 3.992 148.050629 0.974 149.045792 7.987 149.705521 0.359 149.713623 0.609 149.716003 1.153 149.7202 0.57 149.729202 0.241 150.053543 2.073 150.066132 0.577 150.07756 0.298 151.061386 1.064 152.045364 0.344 152.056702 0.981 154.060989 0.968 160.061859 0.343 161.045898 8.799 162.077469 0.281 163.048767 0.307 163.061508 15.728 164.045624 1.327 164.056808 4.883 165.029526 0.367 165.04071 1.025 165.064621 5.739 166.072433 1.031 167.056564 0.381 171.915497 0.679 172.061981 0.366 173.045944 0.786 173.522202 0.384 173.524216 0.499 173.526901 0.47 175.049011 0.387 175.061615 4.27 176.045471 0.479 176.056854 0.703 177.04097 0.45 177.064743 5.659 178.048904 0.688 178.072556 6.505 179.056564 7.508 179.080765 0.639 180.052322 0.533 182.056305 0.238 188.056885 0.82 189.040863 2.018 189.926208 0.762 190.062256 0.337 190.072464 52.868999 190.082474 0.36 191.056473 5.139 192.051758 5.113 193.036011 0.699 193.059601 23.715 193.072098 1.925 194.056946 0.307 194.067398 36.707001 201.040771 0.65 202.072861 0.505 204.051819 0.763 206.056091 0.675 206.058182 0.461 206.067474 100.0 206.076492 0.535 206.078873 0.725 207.051529 2.133 207.075363 1.653 218.067474 31.658001 236.078125 46.449001 254.088654 38.305 END IONS BEGIN IONS TITLE=CCMSLIB00010139408 PEPMASS=254.088 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=MCE-DRUG NAME=Neopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 INCHIAUX=BMQYVXCPAOLZOK-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139408 SCANS=9684 43.029026 1.778 55.017658 1.674 66.033714 1.362 67.028801 2.619 68.04921 1.763 79.028725 1.567 81.044395 4.024 82.028503 1.566 85.05085 1.336 93.044464 11.11 94.028351 3.111 94.039543 1.499 95.0476 1.318 95.06002 1.711 106.039726 12.169 107.047531 3.803 108.055443 6.82 109.039574 1.615 109.063187 3.301 112.050049 1.468 118.039726 8.003 119.023811 2.971 120.055504 3.447 121.039268 2.233 121.050598 2.533 122.034851 2.667 122.070984 3.71 123.042435 4.512 124.050385 14.629 132.042816 2.967 133.050781 13.649 134.034668 5.39 134.058533 7.93 135.066391 2.026 136.05043 5.428 137.045425 2.713 138.06604 1.52 140.045303 5.502 145.050873 5.151 146.034607 1.416 147.029953 5.642 147.066391 12.096 148.03775 6.21 148.050964 1.96 149.045715 10.112 150.053482 5.411 151.061218 2.41 152.05658 1.52 154.06076 1.618 161.045898 8.08 163.061493 25.237 164.056808 8.054 165.040436 2.017 165.064575 11.252 173.526901 1.228 175.061981 3.032 176.056915 1.836 177.064728 14.772 178.048904 1.796 178.07254 9.982 179.056427 6.992 179.080765 1.669 180.052322 1.391 189.9263 1.807 190.072617 51.422001 191.056702 5.128 192.051834 13.347 193.036087 1.825 193.059723 19.628 194.06749 34.701 202.072861 1.319 206.067612 97.088997 207.051468 2.56 207.075378 2.563 218.067734 22.323999 236.078293 72.876999 254.088654 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139409 PEPMASS=254.088 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=MCE-DRUG NAME=Neopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 INCHIAUX=BMQYVXCPAOLZOK-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139409 SCANS=9685 43.029026 7.046 55.017658 6.632 66.033714 5.398 67.028801 10.377 68.04921 6.986 79.028725 6.208 81.044395 15.946 82.028503 6.204 85.05085 5.293 93.044464 44.021 94.028351 12.327 94.039543 5.938 95.0476 5.221 95.06002 6.78 106.039726 48.217999 107.047531 15.07 108.055443 27.021999 109.039574 6.401 109.063187 13.082 112.050049 5.817 118.039726 31.709999 119.023811 11.774 120.055504 13.658 121.039268 8.85 121.050598 10.038 122.034851 10.569 122.070984 14.699 123.042435 17.877001 124.050377 57.966999 132.042816 11.757 133.050781 54.084 134.034668 21.358999 134.058533 31.421 135.066391 8.027 136.05043 21.509001 137.045425 10.749 138.06604 6.024 140.045303 21.799999 145.050873 20.413 146.034607 5.61 147.029953 22.356001 147.066345 47.93 148.03775 24.606001 148.050964 7.767 149.045715 40.067001 150.053482 21.441999 151.061218 9.551 152.05658 6.025 154.06076 6.413 161.045898 32.016998 163.061447 100.0 164.056671 31.915001 165.040436 7.991 165.064514 44.584999 175.06192 8.421 176.056915 7.276 177.064667 58.535 178.048904 7.117 178.072464 39.553001 179.056519 27.705 179.080521 5.653 190.07254 27.905001 191.056412 19.374001 192.051727 29.219999 193.036087 7.23 193.059586 66.747002 194.067093 12.301 202.072861 5.226 206.067505 24.820999 207.051331 8.884 END IONS BEGIN IONS TITLE=CCMSLIB00010139410 PEPMASS=254.088 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=MCE-DRUG NAME=Neopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 INCHIAUX=BMQYVXCPAOLZOK-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139410 SCANS=9686 124.050423 1.376 147.066803 1.498 163.061722 5.129 164.057175 2.901 165.064774 5.037 175.062012 3.123 177.064926 9.042 178.072678 7.844 179.055984 1.6 179.080963 1.719 180.052322 1.433 189.926682 1.797 190.072678 52.964001 191.056976 5.281 192.051926 13.747 193.05986 20.216 194.067596 35.742001 206.067703 100.0 207.051575 2.636 207.075455 2.64 218.06781 22.993 236.078415 46.604 254.088837 20.436001 END IONS BEGIN IONS TITLE=CCMSLIB00010139411 PEPMASS=254.088 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=MCE-DRUG NAME=Neopterin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 INCHIAUX=BMQYVXCPAOLZOK-XINAWCOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139411 SCANS=9687 165.064331 1.365 173.526901 1.228 177.064224 1.526 178.072433 1.559 189.925919 1.807 190.072479 20.410999 192.051727 4.236 193.059662 5.849 194.067383 21.122999 206.067505 72.564003 207.075241 1.341 218.067627 16.341999 236.078217 72.876999 254.088623 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139412 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139412 SCANS=9688 42.033787 1.83 43.041664 0.385 44.049381 0.682 56.049309 0.673 57.033413 0.695 58.064957 84.813004 58.06831 2.251 58.071735 0.817 71.072815 0.628 86.089661 0.476 86.096138 100.0 86.102158 1.701 86.105492 1.477 86.108353 1.017 117.069832 0.22 149.704117 0.298 149.706177 0.186 149.710495 0.348 149.713547 0.844 149.716415 0.76 149.718521 0.67 149.720963 0.287 149.725616 0.389 167.072937 0.535 173.518143 0.373 173.520996 0.456 173.524078 0.516 173.525848 0.378 173.52739 0.457 178.065308 0.323 179.073044 3.374 180.080856 0.474 191.072983 0.193 193.088608 0.756 198.037247 0.47 204.080887 0.422 205.088852 0.235 206.09668 1.512 207.104477 0.42 210.037506 0.559 211.045273 1.008 211.063049 0.323 212.053009 1.103 223.045364 0.27 224.05307 0.438 225.060913 0.26 235.045349 0.22 236.107285 4.781 238.068436 0.455 239.076477 3.322 240.084305 2.937 250.068787 0.486 255.070404 0.48 268.079437 5.98 296.110748 1.061 341.168457 26.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010139413 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139413 SCANS=9689 42.033787 1.83 43.041664 0.385 44.049381 0.682 56.049309 0.673 57.033375 0.695 58.064957 84.813004 58.06831 2.251 58.071735 0.817 71.072815 0.628 86.089661 0.476 86.096138 100.0 86.102158 1.701 86.105492 1.477 86.108353 1.017 173.518143 0.373 173.520264 0.456 173.523727 0.437 173.528168 0.457 198.037323 0.47 206.097107 0.865 211.045807 0.788 212.053116 1.103 236.107544 4.34 239.076828 1.736 240.084595 1.536 250.069092 0.486 255.069244 0.383 268.079712 4.204 296.110931 1.061 341.168457 26.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010139414 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139414 SCANS=9690 42.033768 2.158 43.041664 0.454 44.049381 0.805 56.049309 0.794 57.033363 0.819 58.064968 100.0 58.068314 2.654 58.071735 0.963 71.072815 0.74 86.096214 48.888 86.102089 0.672 86.105568 0.744 173.520264 0.538 173.523727 0.515 198.037323 0.555 206.097107 1.02 211.045807 0.929 212.053116 1.301 236.107544 5.117 239.077042 1.672 250.069092 0.573 268.079773 1.673 END IONS BEGIN IONS TITLE=CCMSLIB00010139415 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139415 SCANS=9691 42.033844 0.52 57.03339 0.456 58.064976 39.307999 58.068298 0.858 86.096199 100.0 86.101921 1.265 86.105644 1.244 86.108429 1.017 173.528168 0.457 239.076843 1.736 240.084869 1.536 255.069244 0.383 268.079987 4.204 296.111176 0.819 341.169312 2.845 END IONS BEGIN IONS TITLE=CCMSLIB00010139416 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139416 SCANS=9692 58.06485 19.73 86.089661 0.651 86.096001 100.0 86.102348 2.326 86.105331 2.02 86.108253 1.041 173.518143 0.51 239.076294 0.79 240.084198 1.47 268.07901 2.295 296.110718 1.451 341.168365 35.949001 END IONS BEGIN IONS TITLE=CCMSLIB00010139417 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139417 SCANS=9693 42.033768 2.158 43.041664 0.454 44.049381 0.805 56.049309 0.794 57.033363 0.819 58.064972 100.0 58.06831 2.654 58.070084 1.955 58.071735 0.963 71.072815 0.74 86.096214 48.888 86.102089 0.672 86.105568 0.744 173.523727 0.515 198.037323 0.555 206.097107 1.02 211.045807 0.929 212.053116 1.301 236.107651 5.117 239.076996 1.672 250.069092 0.573 268.07962 1.673 END IONS BEGIN IONS TITLE=CCMSLIB00010139418 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139418 SCANS=9694 42.033844 0.52 57.03339 0.456 58.064983 39.307999 58.068298 0.858 58.070168 0.689 86.096207 100.0 86.101921 1.265 86.105644 1.244 86.108429 1.017 173.528168 0.457 239.076843 1.736 240.084869 1.536 255.069244 0.383 268.079926 4.204 296.111176 0.819 341.169373 2.845 END IONS BEGIN IONS TITLE=CCMSLIB00010139419 PEPMASS=341.168 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=MCE-DRUG NAME=Propionylpromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 INCHIAUX=ZQTVCQIJTREKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139419 SCANS=9695 58.064823 19.73 86.089661 0.651 86.095955 100.0 86.102249 2.326 86.105331 2.02 86.108253 1.041 173.517654 0.51 239.076294 0.79 240.084198 1.47 268.07901 2.295 296.110718 1.451 341.168213 35.949001 END IONS BEGIN IONS TITLE=CCMSLIB00010139420 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139420 SCANS=9696 41.02607 2.477 51.022964 1.931 52.030815 0.9 53.038597 0.546 54.033867 1.628 65.038559 18.489 66.041908 0.853 66.046379 11.834 67.041626 15.073 71.085388 0.959 74.015091 0.63 75.022964 0.434 77.038597 0.592 78.033798 1.213 79.041611 31.716999 80.049454 4.608 92.049423 21.745001 93.033455 0.918 93.057182 100.0 93.059937 1.668 93.063591 1.055 94.065125 0.923 95.049179 0.554 96.044403 0.601 98.01506 1.04 99.02285 0.44 104.049423 0.664 111.031548 1.001 111.044029 0.594 115.05426 1.09 121.028358 0.972 121.039574 0.539 126.046379 0.564 128.04953 0.499 137.038635 0.546 139.054199 3.999 140.049484 1.453 141.06987 4.138 146.06015 1.1 149.023254 6.622 149.038773 0.465 149.713165 0.639 149.715866 2.607 149.718002 1.064 150.026657 2.232 150.046432 4.835 151.054214 1.022 152.062057 3.137 154.065155 0.446 165.069977 0.978 166.065247 3.827 167.073059 33.16 167.077347 0.43 167.954102 0.975 168.080856 4.013 169.064865 0.419 173.52063 1.016 173.523193 1.378 173.527542 1.198 173.530762 1.087 178.065308 1.379 179.073166 1.331 180.080887 4.021 192.068298 2.252 192.081055 0.558 193.076111 3.386 193.088745 7.782 194.083984 7.79 194.096664 0.881 195.091751 4.26 196.075897 0.417 202.077637 0.597 204.080948 2.468 205.076279 14.143 206.084106 2.599 217.088852 2.833 217.969772 3.468 218.096848 0.939 220.075958 0.943 221.071274 0.789 222.091568 5.574 223.086929 1.98 226.077866 0.403 228.081177 0.926 230.09668 0.654 241.088669 0.7 242.096619 1.244 243.104416 2.19 244.112366 1.379 253.088928 0.728 254.096603 3.811 255.091782 2.126 256.099731 1.989 268.099701 1.086 269.107727 6.386 270.115479 2.446 271.105957 0.607 271.123291 89.056999 271.140411 0.638 272.131165 4.13 281.107147 0.395 299.118286 30.646999 300.125977 49.723999 392.176208 33.139 END IONS BEGIN IONS TITLE=CCMSLIB00010139421 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139421 SCANS=9697 71.085388 2.252 79.041275 11.491 92.049057 2.428 93.056961 100.0 93.063591 2.478 94.065163 2.166 111.031548 2.351 149.02298 6.75 150.026505 3.595 167.954102 2.288 173.51976 2.386 173.527939 2.813 173.530762 2.553 180.080444 2.203 195.091461 2.797 217.969772 8.143 222.091324 7.185 271.123474 46.851002 272.131134 5.625 299.118469 11.606 300.126251 70.492996 392.176208 77.801003 END IONS BEGIN IONS TITLE=CCMSLIB00010139422 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139422 SCANS=9698 93.056923 87.054001 149.022324 3.479 173.530762 4.069 217.969711 4.059 299.11853 4.796 300.126221 100.0 392.176575 10.519 END IONS BEGIN IONS TITLE=CCMSLIB00010139423 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139423 SCANS=9699 79.04126 11.491 92.049057 2.428 93.056908 100.0 93.063591 2.478 111.031548 2.351 149.022888 6.204 150.026321 3.586 173.527939 2.813 180.080444 2.203 195.091461 2.797 222.091309 7.185 271.123413 46.851002 299.118469 11.606 300.127319 2.019 END IONS BEGIN IONS TITLE=CCMSLIB00010139424 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139424 SCANS=9700 71.085388 2.894 93.057167 53.243 94.065163 2.784 149.023209 7.804 150.026642 4.621 167.954041 2.941 173.51976 3.067 217.969788 10.466 299.118713 3.15 300.126221 90.608002 392.176178 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139425 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139425 SCANS=9701 79.041313 3.938 93.056938 100.0 149.023071 8.078 150.02655 3.943 167.954178 2.436 222.091354 6.15 271.123627 24.289 272.131134 6.732 299.118408 11.914 300.126343 35.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010139426 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139426 SCANS=9702 79.041252 11.491 93.056908 100.0 93.063576 2.478 149.02301 2.019 173.527939 2.813 180.080475 2.153 195.091431 2.797 222.091431 7.185 271.123322 46.851002 299.118439 11.239 300.127319 2.019 END IONS BEGIN IONS TITLE=CCMSLIB00010139427 PEPMASS=392.176 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=MCE-DRUG NAME=Linopirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139427 SCANS=9703 93.057198 53.243 94.065163 2.784 167.954041 2.941 217.96965 10.466 299.118713 3.15 300.126129 90.608002 392.175842 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139428 PEPMASS=132.102 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=MCE-DRUG NAME=l-isoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139428 SCANS=9704 41.02597 0.196 41.038464 6.355 41.040604 0.227 42.033817 1.635 43.054089 0.204 44.049343 16.861 44.051601 0.637 44.979378 0.078 45.033344 1.668 46.995049 0.113 55.054043 0.635 56.049335 2.705 57.033367 0.226 57.057079 4.856 57.934738 2.824 58.064968 1.832 59.048923 0.199 59.930141 1.532 60.986446 0.159 61.010509 0.15 61.92757 1.312 62.989761 1.131 63.927109 0.269 64.985474 0.364 67.053856 0.278 68.049431 0.139 69.069572 9.325 69.074074 0.168 70.064957 0.314 70.997803 0.089 72.080566 0.205 74.937447 1.006 75.935318 0.154 76.932953 0.185 78.013077 1.354 78.997368 0.217 78.998901 0.183 79.021164 0.132 80.008873 0.412 84.945641 0.161 85.05217 0.077 86.059845 2.491 86.096085 100.0 86.102066 1.32 86.10556 1.67 86.108231 0.941 86.111877 0.382 86.115639 0.231 88.004036 3.852 88.502937 1.057 88.505806 0.263 89.001747 1.436 90.506767 0.462 91.504509 0.237 92.485535 0.077 92.948021 0.136 92.98938 0.154 93.487686 0.184 93.493355 0.096 93.991791 0.066 97.009193 2.75 97.511169 0.136 97.953491 0.136 98.007004 0.752 98.961166 0.328 99.003075 0.187 99.511948 6.792 100.000763 0.125 100.011574 0.997 100.501068 0.175 100.5047 0.323 100.509697 2.695 100.956795 0.104 100.999283 0.241 101.005028 0.615 101.503143 0.766 102.954689 0.179 102.996872 0.121 104.070305 0.865 106.014427 0.165 108.016327 0.115 108.494553 0.172 108.517006 1.448 109.014893 0.629 109.514923 0.313 111.02005 0.285 114.054787 2.217 115.963966 2.628 115.966522 0.066 116.962143 0.143 116.967339 0.082 116.971725 1.597 117.959351 0.852 118.967117 0.517 120.964561 0.755 122.018951 0.376 122.964317 0.173 132.065323 1.916 132.10173 5.534 133.974518 1.013 135.969833 0.374 138.979996 0.27 149.7155 0.152 173.524063 0.071 END IONS BEGIN IONS TITLE=CCMSLIB00010139429 PEPMASS=132.102 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=MCE-DRUG NAME=l-isoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139429 SCANS=9705 41.025879 0.196 41.038464 6.355 41.040604 0.227 42.033718 1.635 43.054089 0.204 44.049343 16.861 44.051601 0.637 45.033344 1.668 55.054043 0.635 56.049313 2.705 57.033367 0.226 57.057076 4.856 57.934555 1.337 58.064907 1.832 59.048923 0.199 59.929996 0.85 61.010509 0.15 61.92754 1.312 62.989655 1.131 63.927109 0.269 64.98542 0.364 67.053856 0.278 69.069572 9.325 69.074074 0.168 70.064827 0.242 72.080566 0.205 74.937279 0.272 78.013062 1.354 78.996819 0.217 78.998917 0.183 80.008873 0.412 86.059784 2.491 86.096085 100.0 86.102066 1.32 86.10556 1.67 86.108231 0.941 86.111877 0.382 86.115639 0.231 88.003883 3.852 88.502869 1.057 89.001625 1.305 90.506767 0.462 91.504509 0.237 93.487556 0.153 97.008987 2.75 98.006905 0.752 98.960968 0.321 99.002945 0.184 99.51194 6.792 100.011574 0.997 100.509697 2.695 101.502678 0.182 102.954689 0.179 104.070305 0.865 106.014427 0.165 108.494553 0.172 108.517097 1.448 109.014824 0.629 109.514923 0.313 111.02005 0.285 114.05468 1.605 115.963821 1.29 116.962685 0.143 116.971626 1.597 117.95916 0.408 118.967018 0.517 120.964561 0.755 122.018951 0.376 122.964317 0.173 132.065323 1.916 132.10173 5.534 133.974411 0.753 135.969559 0.242 138.979965 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010139430 PEPMASS=132.102 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=MCE-DRUG NAME=l-isoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139430 SCANS=9706 41.025879 1.161 41.038464 37.689999 41.040604 1.343 42.033707 6.844 43.054089 1.209 44.049343 100.0 44.051601 3.778 44.052677 2.843 45.033344 9.893 55.054043 3.765 56.049274 16.045 57.057076 28.802999 57.934555 7.927 58.064896 10.865 59.048923 1.179 59.929996 5.044 61.92754 7.779 62.989647 6.709 63.927109 1.598 64.985435 2.16 67.053856 1.651 69.069565 35.514 70.064903 1.435 74.937279 1.614 78.012878 0.894 78.996819 1.285 86.059837 1.297 86.096077 17.193001 93.487556 0.906 97.007439 2.44 98.960968 1.904 102.95575 0.974 115.963814 7.648 116.962685 0.845 116.971657 9.473 117.959175 2.422 118.967072 3.066 120.9646 1.072 133.974548 0.935 END IONS BEGIN IONS TITLE=CCMSLIB00010139431 PEPMASS=132.102 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=MCE-DRUG NAME=l-isoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139431 SCANS=9707 41.038506 0.252 42.033768 1.036 44.0494 1.808 56.049603 0.217 58.064983 0.613 62.98975 0.414 69.069649 4.832 72.080582 0.159 78.01313 1.354 80.008949 0.412 86.059875 2.323 86.096153 100.0 86.10218 1.105 86.105652 1.641 86.108292 0.895 86.11187 0.372 86.115639 0.231 88.003983 2.579 88.502884 0.442 89.001671 0.873 90.506767 0.462 91.504509 0.237 97.009232 1.219 98.006973 0.521 99.511978 6.792 100.011848 0.997 100.509727 2.695 102.954216 0.179 104.070374 0.865 108.494553 0.172 108.517181 1.448 109.014915 0.629 109.514992 0.313 111.020126 0.285 114.054764 1.605 115.96402 0.59 118.967262 0.27 120.964645 0.656 122.018951 0.363 122.964455 0.165 132.06543 1.916 132.101761 5.534 133.974411 0.363 138.980042 0.246 END IONS BEGIN IONS TITLE=CCMSLIB00010139432 PEPMASS=132.102 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=MCE-DRUG NAME=l-isoleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139432 SCANS=9708 41.038448 0.523 42.033695 1.806 44.049313 3.59 56.0495 0.216 57.033367 0.25 58.064877 0.977 61.010509 0.166 62.989594 0.495 64.985382 0.158 69.069534 10.305 69.074074 0.186 70.064751 0.258 72.080551 0.227 78.013008 1.257 78.998917 0.202 80.008759 0.327 86.059692 2.753 86.096016 100.0 86.101967 1.459 86.105476 1.845 86.10817 1.04 86.111885 0.422 88.003822 4.257 88.502861 1.168 89.001595 1.442 97.009117 3.039 98.006859 0.831 99.002945 0.203 99.511848 3.045 100.01088 0.432 100.509613 0.998 101.502678 0.201 102.95417 0.192 104.070213 0.698 106.014427 0.183 108.51696 1.025 109.014732 0.66 109.514816 0.211 111.01992 0.182 114.054588 1.672 115.963715 1.13 116.971359 0.191 117.959137 0.319 118.966736 0.378 120.964485 0.835 122.018944 0.416 122.964188 0.192 132.065155 1.283 132.101593 1.715 133.97438 0.832 135.969559 0.267 138.979904 0.298 END IONS BEGIN IONS TITLE=CCMSLIB00010139433 PEPMASS=140.995 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=MCE-DRUG NAME=Phosphonoacetic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CP(=O)(O)O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139433 SCANS=9709 42.010086 7.02 43.017879 8.688 46.968178 19.106001 48.983826 4.531 57.934795 0.428 58.932533 0.792 62.963036 5.571 64.978653 18.851 66.994301 0.274 80.973579 1.751 81.016747 0.555 82.989182 1.319 86.003304 0.702 94.989204 4.829 97.511147 0.51 98.984123 38.963001 98.987099 0.544 104.973564 1.432 112.999702 5.452 116.97168 0.443 117.969589 1.289 122.97879 0.607 122.984055 100.0 122.987526 1.163 122.991882 0.811 123.005096 0.483 140.994583 20.642 141.00769 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010139434 PEPMASS=140.995 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=MCE-DRUG NAME=Phosphonoacetic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CP(=O)(O)O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139434 SCANS=9710 43.017757 4.177 58.93251 1.723 64.978477 4.56 81.016747 1.206 86.003304 1.527 97.511147 1.11 98.983887 5.691 112.999557 8.203 116.97168 0.963 117.969589 2.803 122.983932 100.0 122.992271 1.763 123.005096 1.049 140.994583 44.880001 141.00769 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139435 PEPMASS=140.995 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=MCE-DRUG NAME=Phosphonoacetic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CP(=O)(O)O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139435 SCANS=9711 43.017757 4.177 58.93251 1.723 64.978455 4.56 81.016769 0.871 86.003304 1.527 98.983887 5.691 112.99958 8.203 116.971512 0.963 117.969627 1.542 122.98394 100.0 122.992188 1.763 123.005096 1.049 140.994583 12.063 END IONS BEGIN IONS TITLE=CCMSLIB00010139436 PEPMASS=140.995 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=MCE-DRUG NAME=Phosphonoacetic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CP(=O)(O)O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139436 SCANS=9712 64.978592 1.14 81.016731 1.283 97.511147 1.181 98.983887 1.495 112.999489 3.203 116.971855 0.964 117.969574 2.983 122.983932 100.0 122.992363 1.767 140.994583 47.771999 141.00769 1.065 END IONS BEGIN IONS TITLE=CCMSLIB00010139437 PEPMASS=278.186 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=MCE-DRUG NAME=N-Acetylprocainamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139437 SCANS=9713 41.038555 0.131 43.017845 0.672 44.049477 0.386 51.274727 0.219 54.009979 0.062 55.017738 0.063 56.049397 0.169 65.038437 26.923 65.040642 0.275 66.033661 0.158 68.04937 0.162 72.080605 0.275 74.096214 1.004 92.049301 16.316999 92.051903 0.256 93.033363 0.147 99.091537 0.128 100.111893 1.054 110.059875 3.391 111.043884 2.502 119.036591 0.165 120.023758 0.173 120.033501 0.064 120.036263 0.084 120.039131 0.382 120.04425 70.838997 120.046768 0.743 120.049294 0.561 120.052361 0.089 120.055191 0.078 120.064323 0.234 121.023148 0.091 121.028244 14.006 121.030418 0.135 121.033348 0.104 121.036911 0.21 121.039436 1.905 136.075699 0.206 149.705612 0.147 149.712936 0.123 149.716919 0.219 149.719406 0.101 149.721909 0.143 162.054794 11.992 162.062759 0.08 162.078812 0.126 163.078445 0.127 163.086441 22.094999 163.09346 0.177 164.062271 0.115 164.070435 15.525 164.078522 0.076 173.521423 0.057 173.524109 0.139 179.524506 0.15 205.05188 0.258 205.079086 0.103 205.082306 0.225 205.085709 0.563 205.088013 0.618 205.090912 0.201 205.097061 100.0 205.106232 0.313 205.108505 0.702 205.111572 0.242 205.114914 0.145 205.118469 0.072 205.121109 0.084 205.132416 0.316 205.142685 0.386 278.186615 12.787 END IONS BEGIN IONS TITLE=CCMSLIB00010139438 PEPMASS=278.186 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=MCE-DRUG NAME=N-Acetylprocainamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139438 SCANS=9714 44.049519 0.425 51.275284 0.213 65.038589 0.279 72.08062 0.49 74.096214 1.79 92.049355 1.656 99.091553 0.226 100.111885 1.536 110.060135 0.268 120.023758 0.308 120.044281 49.522999 120.064323 0.416 121.028252 14.901 121.036911 0.374 136.075958 0.252 149.705887 0.263 162.054779 11.044 162.078903 0.205 163.086472 17.91 164.07048 10.733 179.524506 0.267 205.05188 0.459 205.097107 100.0 205.132416 0.563 205.142685 0.688 278.186615 22.785 END IONS BEGIN IONS TITLE=CCMSLIB00010139439 PEPMASS=278.186 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=MCE-DRUG NAME=N-Acetylprocainamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139439 SCANS=9715 44.049519 0.858 65.038589 0.564 72.08062 0.99 74.096321 1.009 92.049355 3.345 100.111977 2.564 110.060135 0.54 120.023758 0.623 120.044281 100.0 120.064323 0.841 121.028259 30.09 121.036911 0.754 136.075958 0.509 162.05481 22.301001 163.086487 36.165001 164.070496 21.674 205.097137 23.441999 END IONS BEGIN IONS TITLE=CCMSLIB00010139440 PEPMASS=278.186 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=MCE-DRUG NAME=N-Acetylprocainamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139440 SCANS=9716 51.275284 0.213 74.096054 1.79 99.091324 0.203 100.11174 1.536 120.044373 1.13 121.028152 0.738 162.054642 4.907 162.078903 0.205 163.086349 1.497 164.070389 3.174 205.096985 100.0 205.132416 0.563 205.142685 0.688 278.186523 2.914 END IONS BEGIN IONS TITLE=CCMSLIB00010139441 PEPMASS=278.186 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=MCE-DRUG NAME=N-Acetylprocainamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139441 SCANS=9717 74.096344 2.464 99.091751 0.316 100.112007 1.205 149.705887 0.367 162.055115 1.868 164.070892 0.481 179.524506 0.373 205.05188 0.641 205.09729 100.0 278.186615 31.818001 END IONS BEGIN IONS TITLE=CCMSLIB00010139442 PEPMASS=331.202 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=MCE-DRUG NAME=ASP-9521 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139442 SCANS=9718 41.038593 2.546 41.530682 0.179 42.033829 2.198 43.017834 0.389 43.054237 0.638 44.049446 2.369 50.015053 10.567 51.022892 0.402 53.038521 2.144 55.054138 8.986 56.013031 2.988 56.049377 24.66 56.053993 0.356 57.069695 1.938 58.064976 0.463 59.048939 0.851 59.930168 0.338 63.022781 1.463 65.038452 10.691 66.046227 0.249 67.04155 0.515 67.054016 8.901 68.049309 0.708 69.033348 0.277 69.057106 0.264 69.069687 6.078 70.064919 2.559 71.04895 0.291 74.014931 0.21 74.023422 0.688 75.022713 0.421 76.030579 17.792 77.038399 0.627 79.01767 0.235 79.054016 6.381 80.049309 2.604 80.061935 0.178 81.057144 0.46 81.069618 18.158001 82.028564 0.527 82.064934 5.185 83.048988 0.198 83.0728 0.383 84.080551 15.871 88.039093 1.258 89.038399 3.713 91.05407 2.029 93.057198 0.658 93.069649 2.678 94.06498 1.889 95.048965 1.98 95.072807 1.812 95.08532 8.162 96.044128 0.395 96.080536 1.408 96.896309 0.227 97.101112 0.602 98.096237 3.185 100.03907 0.54 103.041481 1.606 103.054001 0.378 104.025482 1.537 105.044563 0.359 105.069717 2.827 106.065002 0.586 107.072784 1.02 108.080627 0.381 109.06456 0.348 109.100861 1.303 110.059853 0.914 110.096191 2.156 111.06768 0.245 112.075638 0.192 114.054878 1.384 116.04937 0.497 117.05719 0.237 119.043983 0.276 119.046555 0.211 119.048958 58.620998 119.051804 0.878 119.054001 0.564 119.085419 0.281 120.08065 0.604 121.100975 1.175 122.036102 0.192 122.059875 0.246 122.096252 15.813 123.080276 8.567 123.116669 4.179 124.07547 1.455 124.111862 3.125 128.070404 4.978 131.036407 1.142 137.095978 0.496 138.091202 12.175 138.127625 2.195 139.92334 0.319 140.143188 100.0 140.145981 0.368 140.148117 1.09 140.152206 0.448 140.154968 0.204 141.010117 0.275 142.0858 0.401 145.052124 0.254 146.059906 18.613001 148.111908 1.179 149.0961 1.348 149.711746 0.202 149.714691 0.607 149.717377 0.601 149.719467 0.281 158.146255 0.182 158.153702 29.434 159.03125 0.394 160.075485 2.129 161.046967 3.812 164.07048 2.587 166.089386 0.372 166.114288 0.419 166.122498 61.448002 166.130768 0.45 173.523941 0.511 173.528122 0.538 174.045929 0.493 174.054947 75.152 174.063751 0.413 174.910507 0.478 184.133179 20.599001 192.065338 0.702 313.190826 40.702999 331.20105 9.266 END IONS BEGIN IONS TITLE=CCMSLIB00010139443 PEPMASS=331.202 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=MCE-DRUG NAME=ASP-9521 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139443 SCANS=9719 42.033688 0.993 44.049358 3.955 55.053944 8.139 56.049221 23.896999 56.053993 0.652 57.069588 3.552 58.064896 0.848 59.048801 1.56 67.053886 13.659 69.06955 10.634 70.064804 4.69 74.023338 1.262 79.053841 4.442 81.069519 33.285 82.06485 4.78 84.080429 29.093 88.03904 2.306 91.053917 1.025 93.069511 3.02 95.04882 0.981 95.08519 14.192 96.043991 0.723 96.080444 2.58 97.101112 1.103 98.09613 5.838 100.038963 0.828 105.069756 1.142 109.100761 2.389 110.059853 1.676 110.09613 3.951 114.054932 2.179 119.04882 7.055 121.100937 2.006 122.096237 7.678 123.080246 8.688 123.116669 7.66 124.075409 2.534 124.111832 5.729 128.070358 9.124 138.091171 9.101 138.12767 2.894 140.143173 74.799004 140.152771 0.82 142.085587 0.735 146.05986 15.505 148.111938 1.444 149.096222 2.154 149.714249 1.113 149.716797 1.101 158.153671 30.108 160.075439 3.902 161.046951 6.987 164.070496 4.743 166.089386 0.682 166.122467 100.0 173.528122 0.986 174.054977 55.424 174.910629 0.876 184.133133 37.758999 192.065338 1.287 313.190826 74.610001 331.20105 16.986 END IONS BEGIN IONS TITLE=CCMSLIB00010139444 PEPMASS=331.202 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=MCE-DRUG NAME=ASP-9521 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139444 SCANS=9720 44.049538 0.753 82.064957 0.716 88.039131 0.81 114.055244 0.921 122.096367 1.795 123.080208 2.974 123.116669 2.126 124.111855 1.209 128.070404 3.306 138.090912 2.042 138.127808 1.221 140.143188 56.096001 140.152771 0.923 149.714249 1.252 158.153656 30.617001 160.075592 1.963 166.122467 100.0 173.527405 0.706 174.054962 35.181999 184.133133 42.476002 313.190826 83.93 331.20108 19.107 END IONS BEGIN IONS TITLE=CCMSLIB00010139445 PEPMASS=331.202 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=MCE-DRUG NAME=ASP-9521 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139445 SCANS=9721 42.033688 1.981 44.049297 7.887 55.053944 16.231001 56.049198 47.653999 56.053993 1.3 57.069588 7.083 58.064896 1.691 59.048801 3.11 67.053856 27.238001 69.069519 21.205999 70.064766 9.353 74.023224 2.516 79.053841 8.858 81.069489 66.375999 82.064774 9.532 84.080391 58.015999 88.038956 4.49 91.053917 2.045 93.069511 6.023 95.04882 1.957 95.085182 28.302 96.043991 1.442 96.080429 5.146 97.101006 1.695 98.096092 11.643 100.038818 1.43 105.069756 2.277 109.100761 4.764 110.059921 3.341 110.096085 7.88 119.04882 14.07 121.100899 2.719 122.09613 15.311 123.080154 3.55 123.116631 7.366 124.075386 5.053 124.111763 11.424 128.070267 4.33 138.09111 15.695 138.127655 4.969 140.143112 85.550003 146.05986 30.92 148.112106 1.37 149.096695 1.441 149.716797 2.196 158.153732 6.843 160.075302 6.133 161.046951 13.933 164.070496 9.458 166.122589 4.628 173.527847 1.966 174.055008 100.0 192.065338 2.567 END IONS BEGIN IONS TITLE=CCMSLIB00010139446 PEPMASS=331.202 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=MCE-DRUG NAME=ASP-9521 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139446 SCANS=9722 44.049446 1.484 56.049427 2.717 67.054146 1.627 69.069839 1.142 70.064919 1.609 74.023499 0.864 81.069733 4.572 82.064941 3.185 84.080605 6.034 88.039093 2.306 95.085266 1.898 96.080482 0.704 97.101189 1.103 98.09626 1.72 100.039085 0.828 110.059715 0.889 110.09623 1.916 114.054817 2.179 121.10096 2.006 122.096336 5.987 123.080276 8.688 123.116684 7.66 124.075432 1.879 124.111923 4.219 128.070358 9.124 138.091263 9.101 138.127625 2.894 140.143188 74.799004 142.085587 0.735 148.111847 1.444 149.096054 2.154 158.153671 30.108 160.075485 3.902 166.089386 0.682 166.122452 100.0 173.529144 0.696 174.054947 55.424 174.910629 0.876 184.133148 29.620001 313.190826 17.722 331.200623 1.614 END IONS BEGIN IONS TITLE=CCMSLIB00010139452 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139452 SCANS=9728 41.038574 0.988 43.017807 3.602 43.054203 0.609 45.033516 0.338 51.022915 0.645 55.017731 0.448 55.054035 11.086 57.033298 14.57 57.069672 4.359 59.048969 2.042 67.05394 5.691 69.033264 0.996 69.069588 6.395 71.048828 2.492 71.085472 0.388 77.038383 0.6 79.05394 3.159 81.06955 9.158 83.048744 3.398 83.085205 4.059 85.064453 2.033 91.053993 4.464 93.069588 11.177 95.048927 1.377 95.085213 22.51 97.100891 2.991 99.043762 1.402 99.080101 1.858 101.059448 5.777 103.054077 0.682 105.069626 7.82 107.085197 11.441 109.064392 1.923 109.100861 8.834 111.080162 5.017 113.09584 11.487 115.054054 1.429 116.061897 0.637 117.069679 1.414 118.077515 0.391 119.048531 0.934 119.085182 4.204 121.064369 4.081 121.100861 8.413 123.080086 3.005 123.116516 5.802 125.095825 1.878 127.075157 0.485 127.111526 1.604 128.061707 0.602 129.069611 1.001 129.090744 1.319 130.077454 1.28 131.085052 2.211 133.100937 18.124001 135.080017 0.991 135.116592 5.604 137.095886 3.636 137.132278 8.054 139.111572 4.302 141.090836 4.425 143.085449 0.33 144.056885 0.495 145.100845 2.829 147.080093 1.987 147.116501 2.316 149.095734 2.35 149.132217 2.051 149.713745 0.833 149.716446 2.278 149.718582 0.597 151.111496 12.411 151.147888 0.922 153.127167 1.543 155.085159 0.513 155.106354 0.371 155.143112 1.975 158.07222 0.571 159.079926 1.911 159.11647 2.551 161.095459 1.206 161.132248 2.722 163.038559 0.933 163.075272 1.014 163.111267 1.172 163.147919 3.502 165.05423 4.519 165.127258 1.604 167.142944 0.838 173.095764 3.15 173.132202 1.575 173.521484 0.775 173.524124 1.745 173.526123 1.622 173.528122 1.604 175.111526 1.498 175.148087 2.179 177.127075 1.072 177.163681 5.833 179.142853 8.443 181.158737 1.441 183.137878 3.18 187.074814 1.149 187.111481 2.632 191.10643 1.062 191.179291 2.141 193.158432 0.589 195.174133 6.777 197.153275 1.644 201.090729 5.516 201.127686 1.087 201.163544 4.95 205.085449 0.882 209.19014 1.611 211.111435 1.685 211.16922 1.334 213.127319 0.649 215.17923 0.549 219.101562 4.724 219.174316 24.358999 223.16925 0.959 229.121918 1.557 231.138168 1.416 233.189987 1.211 237.184875 100.0 245.226425 4.216 247.132797 1.365 251.200684 5.108 255.195465 22.511 257.117615 1.663 261.222046 1.163 263.236938 5.573 275.12793 3.393 279.23233 2.765 281.247742 13.774 289.216309 1.427 301.180054 1.24 301.253113 2.024 307.227142 1.646 319.192383 1.395 319.263367 16.120001 325.235352 0.669 337.273712 36.882999 537.356262 1.195 555.368774 2.707 573.376953 0.888 END IONS BEGIN IONS TITLE=CCMSLIB00010139453 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139453 SCANS=9729 43.017651 1.188 55.053921 11.086 57.033184 14.57 57.069553 4.359 59.048809 0.99 67.053795 5.691 69.033264 0.996 69.069481 6.395 71.048737 2.492 79.05378 3.159 81.06942 9.158 83.048637 3.398 83.085098 4.059 85.064331 2.033 91.053818 2.711 93.06945 11.177 95.04879 1.377 95.085114 22.51 97.100815 2.991 99.043442 0.853 99.079926 1.858 101.059135 1.408 105.069389 5.208 107.085075 11.441 109.064209 1.923 109.100739 8.834 111.080032 5.017 113.095757 11.487 119.048531 0.934 119.085037 4.204 121.064331 4.081 121.100716 8.413 123.079971 3.005 123.116432 5.802 125.095741 1.878 127.111572 1.604 129.090622 0.976 131.084869 2.211 133.10083 18.124001 135.079987 0.991 135.116547 5.604 137.095856 3.636 137.132248 8.054 139.111588 3.163 141.09082 4.425 145.100677 2.829 147.080093 1.987 147.116394 2.316 149.095474 2.35 149.132141 2.051 151.111481 10.002 151.147888 0.922 155.143112 1.975 159.079926 1.911 159.116379 2.551 161.095459 1.206 161.132187 2.722 163.038559 0.933 163.075272 1.014 163.110992 1.108 163.147964 2.76 165.05423 4.519 165.127335 1.604 167.142853 0.838 173.095688 3.15 173.132126 1.575 173.528122 1.604 175.111435 1.498 175.148224 2.179 177.126953 1.072 177.163727 5.833 179.142868 4.477 181.158966 1.441 183.137878 3.18 187.074814 1.149 187.111481 2.632 191.106384 1.062 191.17955 2.141 195.17421 5.598 197.153168 1.644 201.090576 1.8 201.127686 1.087 201.163605 4.95 205.085449 0.882 209.19014 1.611 211.111435 1.685 211.16922 1.334 213.127319 0.649 219.101639 4.724 219.174408 24.358999 223.16925 0.959 229.121918 1.557 231.138168 1.416 233.189987 1.211 237.184982 100.0 245.226425 4.216 247.132797 1.365 251.200684 5.108 255.19548 22.511 257.117615 1.663 261.222046 1.163 263.236938 5.573 275.12793 3.393 279.23233 2.765 281.247742 13.774 289.216309 1.427 301.180054 1.24 301.253113 2.024 307.227142 1.646 319.192383 1.395 319.263397 16.120001 325.235352 0.669 337.273712 36.882999 537.356262 1.195 555.368774 2.707 573.376953 0.888 END IONS BEGIN IONS TITLE=CCMSLIB00010139454 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139454 SCANS=9730 43.017651 5.278 55.053921 49.250999 57.033184 64.726997 57.069553 19.363001 59.048809 4.397 67.053795 25.282 69.033264 4.423 69.069481 28.409 71.048737 11.07 79.05378 14.033 81.06942 40.683998 83.048637 15.094 83.085098 18.030001 85.064331 9.031 91.053818 12.043 93.06945 49.655998 95.04879 6.118 95.085091 100.0 97.100815 13.288 99.043442 3.787 99.079926 8.253 101.059135 6.254 105.069389 23.139 107.085075 50.827 109.064209 8.544 109.100723 39.245998 111.079979 22.287001 113.095665 51.029999 119.048531 4.149 119.085037 18.674999 121.064331 18.129999 121.100716 37.374001 123.079971 13.348 123.116348 25.775 125.095558 8.344 131.084869 9.82 133.100693 80.515999 135.079987 4.402 135.116425 24.898001 137.095718 16.153999 137.132065 29.377001 139.111481 14.05 141.090378 6.354 145.100677 12.569 147.079956 8.825 147.116348 10.287 149.095474 10.442 149.132141 9.11 151.111359 44.436001 151.147888 4.095 155.143326 3.396 159.079926 8.489 159.116379 11.331 161.095459 5.356 161.131805 11.346 163.038559 4.146 163.075272 4.504 163.110992 4.921 163.147614 7.478 165.054138 20.075001 165.127243 6.289 173.095688 13.995 173.132126 6.996 173.529373 5.493 175.111435 6.654 175.14827 9.682 177.126953 4.762 177.163574 14.277 179.142715 19.889999 187.074814 5.104 187.111481 11.691 191.106384 4.717 195.173813 6.898 201.090576 7.996 201.127686 4.83 201.163422 6.013 205.085449 3.917 211.111435 7.487 219.101624 4.158 219.174133 9.099 229.12175 6.915 237.184662 10.711 247.132278 4.183 END IONS BEGIN IONS TITLE=CCMSLIB00010139455 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139455 SCANS=9731 109.100502 0.678 113.095795 4.37 127.111427 1.191 133.100891 3.718 135.116943 0.674 137.132202 4.423 141.09082 1.787 151.111389 2.737 161.132385 1.717 163.14827 0.935 165.127197 0.78 173.527939 1.634 175.147537 0.679 177.163712 3.299 181.159149 0.838 183.137741 2.729 191.179504 1.482 195.174011 2.353 197.153214 0.933 201.163437 3.427 209.189972 1.64 211.169098 1.286 213.127319 0.661 219.101562 4.344 219.174255 17.813999 231.137756 1.432 233.190033 0.649 237.184906 100.0 245.226318 2.716 251.200699 2.579 255.195389 22.926001 257.117584 0.873 263.236969 3.981 275.127716 2.304 279.232605 1.953 281.247803 9.009 289.215363 0.83 301.178741 0.754 301.253296 2.061 307.226929 1.676 319.192139 1.421 319.263428 16.417 325.235352 0.681 337.273712 37.563999 537.356628 1.217 555.369263 2.757 573.376953 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010139456 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139456 SCANS=9732 95.085602 1.075 109.100914 1.58 111.080193 1.778 113.095947 5.085 123.116791 1.286 125.096199 0.773 127.111679 1.604 129.090622 0.976 133.10112 7.935 135.116776 1.899 137.096542 0.758 137.132431 8.054 139.111832 1.298 141.090973 4.425 147.080429 0.774 147.116501 0.991 149.132141 0.857 151.111694 6.306 155.143036 1.975 161.132416 2.722 163.148071 2.76 165.054672 0.877 165.127487 1.604 167.142853 0.838 173.527328 1.547 175.148544 1.128 177.163818 5.833 179.143219 1.905 181.158859 1.441 183.137985 3.18 191.179581 2.141 195.174393 5.598 197.153152 1.644 201.163757 4.95 209.190338 1.378 211.169342 1.334 219.1017 4.724 219.174545 24.358999 223.16925 0.959 229.122131 1.211 231.138565 1.416 233.189957 1.211 237.185074 100.0 245.226501 4.216 247.133163 1.365 251.200668 5.108 255.195602 15.262 257.117645 1.663 261.222046 1.163 263.236938 5.573 275.128082 3.393 279.232117 2.765 281.247711 13.774 289.216858 1.427 301.180817 1.24 301.252899 2.023 307.227417 1.352 319.19278 0.877 319.263367 12.388 337.273682 16.134001 537.355835 1.086 555.367737 1.294 END IONS BEGIN IONS TITLE=CCMSLIB00010139467 PEPMASS=287.114 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=MCE-DRUG NAME=Avadomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139467 SCANS=9743 42.033878 10.326 44.020546 0.256 52.030785 0.363 53.038593 0.761 54.033859 0.095 56.049511 0.078 63.022903 1.315 64.01815 0.092 64.030777 0.081 65.026009 0.129 65.038551 11.151 66.033806 0.134 67.041595 0.148 75.022881 0.246 79.041603 0.686 80.049416 13.547 80.051529 0.276 84.044121 0.633 90.033783 1.712 91.041618 1.339 92.049423 10.284 92.05204 0.149 95.049118 0.311 96.04435 0.14 104.049431 2.927 105.044678 0.2 106.028702 0.229 107.03653 1.146 107.060333 8.281 107.063667 0.102 108.044319 1.001 110.060005 4.95 112.03904 0.226 114.033745 0.211 117.044685 0.54 120.044395 0.196 124.039268 0.159 130.065186 0.073 131.060349 3.049 132.044373 0.227 133.075989 16.378 133.078552 0.178 133.081345 0.112 134.047409 2.184 134.071274 0.352 135.055252 6.809 140.049362 0.103 145.075958 0.279 149.070923 0.127 149.69632 0.086 149.700012 0.112 149.703781 0.159 149.707794 0.246 149.712784 0.257 149.716507 0.459 149.719254 0.298 149.723969 0.266 149.728256 0.187 149.731873 0.142 149.746826 0.076 152.058044 0.49 153.065842 0.178 158.071228 0.597 159.055298 1.165 160.06311 0.153 161.058273 0.138 161.071182 0.177 169.050888 0.138 169.076126 0.204 170.060257 0.091 170.071365 0.094 172.063232 0.078 173.07103 0.311 173.522858 0.171 173.525772 0.199 175.074219 1.898 176.057846 0.084 176.067963 0.139 176.070206 0.286 176.072891 0.603 176.081955 100.0 176.090988 0.799 176.093536 0.207 176.098801 0.094 176.117554 0.24 177.065964 1.435 179.06073 0.072 186.102539 0.099 197.071045 0.229 199.074142 0.742 200.082108 0.213 212.082047 0.562 214.085205 0.118 214.097702 6.037 215.068939 0.112 215.081833 0.071 216.077682 0.335 224.081512 0.183 228.077026 0.427 241.108383 0.177 242.092758 2.655 270.087799 0.241 287.114136 22.763 END IONS BEGIN IONS TITLE=CCMSLIB00010139468 PEPMASS=287.114 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=MCE-DRUG NAME=Avadomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139468 SCANS=9744 42.033733 0.724 65.038307 0.546 80.049179 1.346 84.044121 1.671 92.049171 5.519 107.036369 0.562 107.060181 3.585 108.044075 0.562 110.059807 4.067 112.03904 0.597 131.060257 2.757 133.075851 17.646999 134.047302 5.771 134.071381 0.443 135.055115 6.543 149.714417 0.392 149.728561 0.413 152.057922 0.906 158.070999 0.808 159.055298 1.933 161.071182 0.467 173.526581 0.526 175.074158 4.414 176.08197 100.0 176.117554 0.635 177.065918 0.856 200.082214 0.562 214.097992 5.173 216.077682 0.885 224.081223 0.484 228.077026 1.129 242.09317 3.48 270.087799 0.638 287.114136 60.145 END IONS BEGIN IONS TITLE=CCMSLIB00010139469 PEPMASS=287.114 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=MCE-DRUG NAME=Avadomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139469 SCANS=9745 42.033733 1.189 65.038307 0.897 80.049179 2.211 84.044121 2.745 92.049179 9.064 107.036369 0.923 107.060173 5.887 108.044075 0.923 110.059799 6.679 112.03904 0.981 131.060257 4.528 133.075851 28.981001 134.047302 9.478 134.071381 0.727 135.055115 10.746 152.057922 1.488 158.070999 1.326 159.055313 3.175 161.071457 0.767 175.074265 3.804 176.08197 100.0 177.065918 1.406 200.082291 0.923 214.098022 7.878 224.081039 0.795 242.093475 0.816 END IONS BEGIN IONS TITLE=CCMSLIB00010139470 PEPMASS=287.114 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=MCE-DRUG NAME=Avadomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139470 SCANS=9746 149.714417 0.651 149.728561 0.687 173.525803 0.659 176.08194 20.488001 270.087708 0.691 287.114075 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139471 PEPMASS=287.114 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=MCE-DRUG NAME=Avadomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139471 SCANS=9747 84.044128 1.01 92.049118 0.779 107.060219 0.421 110.059853 0.67 131.060257 0.546 133.075867 6.317 134.047287 2.927 135.055084 1.838 159.055283 1.37 161.070831 0.38 173.527161 0.526 175.074097 4.414 176.08197 100.0 176.117554 0.635 200.082123 0.484 214.097977 5.173 216.077682 0.885 224.081451 0.397 228.077026 1.129 242.093124 3.48 270.08786 0.638 287.11496 5.15 END IONS BEGIN IONS TITLE=CCMSLIB00010139472 PEPMASS=324.144 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=MCE-DRUG NAME=Remetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18) INCHIAUX=XDZAHHULFQIBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139472 SCANS=9748 41.038643 14.884 42.033871 2.097 43.017879 1.862 43.024937 0.167 43.054306 1.174 44.013142 0.254 44.049541 0.42 45.033562 0.291 46.028782 0.956 50.015133 0.193 51.022945 3.272 53.002254 0.229 53.013439 0.179 53.038589 2.418 54.033852 0.326 55.017841 13.93 55.054211 56.890999 55.057041 0.812 55.060337 0.338 56.013096 1.06 56.049465 2.772 57.033459 0.963 57.057301 0.157 57.069855 0.45 58.028809 0.274 58.065117 1.575 60.008003 1.453 60.044373 2.353 61.028416 2.432 63.022896 0.402 65.038528 4.233 66.046394 0.136 67.041634 0.214 67.054161 9.306 68.049423 0.38 69.03344 3.15 69.057289 0.184 69.069824 21.312 70.028671 0.622 70.065048 1.478 71.049179 0.207 72.080696 0.379 73.028458 0.158 74.023674 0.116 74.060066 0.165 77.038536 4.998 78.046341 0.192 79.054146 5.506 80.049438 0.533 81.057274 0.111 81.069824 3.523 82.065125 0.478 83.049065 0.939 83.072975 0.19 83.085487 29.771999 83.088158 0.266 83.091515 0.191 84.044342 1.619 84.080719 2.087 85.028419 0.294 85.06485 0.52 86.060074 0.302 87.044113 0.164 87.080452 0.738 88.039261 0.496 91.054169 10.837 91.056664 0.115 93.057213 0.482 93.069817 13.372 94.041161 0.209 94.065086 0.35 95.049072 5.556 95.08551 8.61 96.080833 0.199 97.064751 2.053 98.023666 0.111 98.060059 0.859 98.096405 4.013 101.047165 0.16 102.054924 0.75 102.091301 4.595 103.054169 2.997 105.044746 0.662 108.080765 3.426 109.064789 1.574 109.088554 0.184 110.060051 0.394 110.096436 0.606 111.043701 0.336 111.080437 14.988 118.065025 0.14 119.049347 0.178 121.018173 0.215 121.028297 8.715 121.039047 0.478 121.064781 9.084 126.091324 5.024 129.091034 0.237 136.075729 0.896 139.075378 30.68 139.081741 0.219 144.101959 15.432 147.055634 0.229 149.715683 0.361 149.718552 1.235 153.054626 0.566 154.08255 0.113 154.086288 9.256 155.094131 0.67 157.082123 0.113 157.085999 12.058 172.062088 0.702 172.069183 0.484 172.097015 100.0 172.105667 0.147 172.124878 0.573 172.131744 0.73 172.141571 0.288 173.522537 0.211 173.525696 0.268 173.528793 0.256 175.096664 0.481 190.107651 10.11 190.127747 0.238 231.113358 0.263 245.934418 0.277 246.939789 0.273 263.941833 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010139473 PEPMASS=324.144 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=MCE-DRUG NAME=Remetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18) INCHIAUX=XDZAHHULFQIBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139473 SCANS=9749 41.038521 1.124 42.033752 0.528 43.017796 1.222 43.024937 0.167 53.002254 0.229 53.038445 0.661 55.017719 5.992 55.054096 31.988001 55.057304 0.812 55.060337 0.338 56.012985 0.211 56.049339 0.978 57.033276 0.429 57.069721 0.247 58.065018 0.856 60.044239 0.397 61.028221 0.606 65.038368 0.317 67.054016 5.541 68.049324 0.267 69.033295 1.569 69.069687 8.64 70.028534 0.284 70.064903 0.788 72.080528 0.244 77.038437 0.327 79.053993 3.776 80.049332 0.269 81.069687 2.312 82.065102 0.248 83.048882 0.615 83.085342 11.289 83.091515 0.191 84.044182 0.709 84.080544 1.024 85.064911 0.201 87.080399 0.534 91.054039 3.892 93.056839 0.281 93.069695 9.653 94.041069 0.209 94.064911 0.215 95.048904 2.228 95.085358 2.762 97.064629 1.274 98.05986 0.265 98.096298 1.798 102.054794 0.313 102.091148 2.053 103.054031 1.905 105.045067 0.239 108.080681 2.05 109.064705 1.394 110.059959 0.238 110.09639 0.606 111.043701 0.336 111.080338 3.356 119.0495 0.178 121.018173 0.215 121.02829 8.715 121.038895 0.478 121.064674 3.366 126.091263 2.255 136.075699 0.896 139.075363 11.871 144.101959 5.114 147.055634 0.229 149.718887 1.235 153.054611 0.566 154.086304 7.321 155.094223 0.581 157.086029 12.058 172.062088 0.702 172.069183 0.484 172.097031 100.0 172.124878 0.573 172.131744 0.73 172.141571 0.288 173.528793 0.256 190.107651 10.11 190.127747 0.238 231.113358 0.263 245.934418 0.277 246.939789 0.273 263.941833 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010139474 PEPMASS=324.144 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=MCE-DRUG NAME=Remetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18) INCHIAUX=XDZAHHULFQIBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139474 SCANS=9750 41.038521 3.514 42.033752 1.65 43.017776 3.821 53.002254 0.716 53.038445 2.068 55.0177 18.732 55.054081 100.0 55.057304 2.538 55.058823 2.247 55.060337 1.057 56.012985 0.659 56.049339 3.056 57.033276 1.343 57.069721 0.774 58.065018 2.677 60.044239 1.242 61.028244 1.895 65.038368 0.991 67.054008 17.323 68.049324 0.835 69.033279 4.904 69.069664 27.009001 70.028534 0.887 70.064903 2.465 72.080528 0.762 77.038437 1.022 79.053986 11.805 80.049332 0.841 81.069656 7.227 82.065102 0.775 83.04882 1.921 83.085289 35.291 84.044113 2.217 84.080528 3.2 91.054016 12.167 93.056839 0.877 93.069679 30.177999 94.041069 0.653 94.064911 0.673 95.048927 6.964 95.085342 8.633 97.064598 3.982 98.060005 0.828 98.096275 2.163 102.054794 0.978 102.091133 6.419 103.054031 5.956 105.045067 0.748 108.080635 1.025 109.06469 2.331 111.043701 1.051 111.080284 10.492 121.018173 0.671 121.028244 27.245001 121.038895 1.495 121.06469 10.522 126.091263 4.817 139.075287 5.765 144.101578 1.062 147.055634 0.716 153.054459 1.407 154.086029 0.845 157.086182 1.112 END IONS BEGIN IONS TITLE=CCMSLIB00010139475 PEPMASS=324.144 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=MCE-DRUG NAME=Remetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18) INCHIAUX=XDZAHHULFQIBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139475 SCANS=9751 55.017868 0.503 55.054203 3.747 67.054161 0.248 69.069756 2.012 81.069801 0.741 83.085426 6.6 87.080437 0.357 91.054184 0.382 93.069771 1.351 95.08548 0.276 98.096359 1.077 108.080757 1.371 109.064842 0.699 110.096527 0.423 111.080444 1.489 121.028374 4.421 121.064644 0.275 126.091324 1.589 136.075714 0.551 139.075409 7.549 144.10202 2.834 153.054749 0.507 154.086319 5.078 155.094254 0.273 157.086075 6.245 172.062134 0.702 172.069183 0.484 172.097046 100.0 172.124878 0.573 172.131866 0.73 172.141571 0.288 190.107666 10.11 190.127747 0.238 231.113281 0.263 245.934418 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010139476 PEPMASS=324.144 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=MCE-DRUG NAME=Remetinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18) INCHIAUX=XDZAHHULFQIBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139476 SCANS=9752 43.017876 0.398 43.024937 0.245 55.017765 1.425 55.054111 10.725 58.065014 0.418 61.028179 0.476 67.054062 0.672 69.033424 0.265 69.069695 5.04 70.064903 0.445 79.054039 0.856 81.069687 2.096 83.049065 0.282 83.085342 15.215 83.091515 0.28 84.04438 0.371 84.080582 0.602 85.064911 0.295 87.080376 0.782 91.054115 0.884 93.069695 3.388 95.048615 0.253 95.085381 1.409 97.064728 0.608 98.059631 0.248 98.096268 2.636 102.091324 0.317 108.080635 3.005 109.064651 2.043 110.059959 0.349 110.096291 0.889 111.080345 4.461 119.0495 0.261 121.028305 9.223 121.064636 1.099 126.091217 3.306 136.075699 1.313 139.075348 17.398001 144.101959 7.495 149.718887 1.811 153.054596 0.83 154.086304 10.73 155.094208 0.851 157.085999 17.673 172.062012 0.63 172.097015 100.0 172.131577 0.801 173.528793 0.375 190.107635 9.137 231.11348 0.282 246.939789 0.4 263.941833 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010139477 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139477 SCANS=9753 40.018337 0.119 40.763706 0.019 41.038685 0.223 42.03392 7.082 42.036201 0.02 43.017902 0.087 43.029167 9.517 43.05431 0.14 43.908543 0.125 43.910988 0.088 44.013218 0.027 44.0154 0.044 44.049572 6.546 44.267403 0.021 44.519562 0.171 44.644718 0.021 44.771496 0.064 45.033585 1.301 45.044865 0.022 45.135979 0.025 45.259106 0.021 45.765232 0.139 46.017277 0.05 47.029282 0.024 47.17305 0.028 49.268806 0.021 49.275326 0.147 49.523621 0.031 49.773369 0.272 50.015179 0.337 51.023022 1.489 52.030807 0.051 53.03867 0.341 55.041702 0.094 56.049484 0.076 57.013554 0.126 57.044655 0.095 58.065182 0.314 59.047817 0.049 59.060478 0.028 60.044434 0.045 60.055763 0.021 61.007359 0.026 62.015148 0.053 63.022964 0.71 65.038605 0.085 67.029099 0.128 68.011032 0.054 68.013138 10.95 68.015373 0.09 68.024384 0.08 68.049507 0.277 69.008369 7.846 69.010574 0.066 69.033432 0.124 69.042557 0.084 69.044731 11.188 69.046951 0.093 69.049187 0.044 69.051277 0.06 69.992378 0.087 70.028793 0.378 70.065147 8.378 70.067352 0.079 71.024071 0.09 71.029205 0.035 71.060478 0.035 72.044418 0.188 74.015106 1.102 75.022957 0.713 76.030762 0.9 77.002113 0.02 77.038628 3.996 78.04641 0.369 79.054283 0.044 81.013527 0.201 83.029182 0.199 83.999512 0.031 84.044449 0.046 84.055603 0.08 85.007324 0.149 85.039658 8.253 85.042038 0.113 85.045601 0.049 86.015114 0.543 86.035004 0.037 86.060074 2.11 86.071274 1.761 87.022957 1.337 87.055321 0.128 88.0308 0.076 88.069237 0.046 88.07267 0.079 88.075706 28.049 88.078415 0.385 88.081467 0.151 88.085411 0.219 88.088203 0.159 89.038597 0.377 91.054306 0.528 94.021317 0.025 95.024094 0.203 95.049217 2.931 96.037109 0.022 96.05571 0.05 97.044868 0.086 97.063385 0.065 98.015129 1.722 98.071388 0.024 99.022964 0.821 100.030769 0.479 101.002182 0.032 101.038696 0.37 102.04644 1.036 103.054291 1.842 105.013557 0.254 105.044823 0.467 106.021408 0.039 107.029205 0.218 109.007339 0.087 109.044891 0.096 110.015137 0.583 110.03495 2.166 110.058884 0.06 111.022964 1.107 111.025322 0.021 111.042847 0.049 111.055336 0.3 111.06649 0.123 111.079002 0.049 112.030792 0.024 112.050629 0.443 112.08696 0.119 113.034668 0.128 113.038704 0.37 113.06633 0.089 113.070984 11.973 113.075249 0.073 113.078331 0.186 113.085068 0.091 113.089577 0.115 114.055046 0.205 115.054314 0.363 116.062065 0.031 118.021385 0.028 119.049286 0.572 119.999474 0.458 120.037003 0.069 121.007309 0.812 121.044907 1.895 122.015121 3.218 122.017212 0.053 122.020363 0.028 123.022942 1.458 123.035461 0.021 123.06591 0.045 124.0308 0.316 124.07444 0.14 125.038628 0.377 126.046448 1.485 126.06636 0.142 127.054352 0.106 128.062119 0.713 128.082123 0.02 129.013565 0.169 129.044846 0.53 129.070053 0.032 130.061234 0.019 130.077118 0.025 130.080017 0.032 130.083435 0.021 130.087097 0.084 130.090042 0.231 130.092926 0.379 130.097565 66.822998 130.099915 0.109 130.103409 0.51 130.106659 0.357 130.111099 0.028 130.120209 0.181 130.126968 0.078 131.029251 0.166 131.081757 0.065 131.999542 0.102 133.007401 0.093 133.044907 2.65 134.015182 0.216 134.052567 0.024 135.023026 0.224 136.030914 0.044 136.050751 0.054 137.038696 0.356 137.082031 0.068 138.046677 0.032 139.05043 0.026 139.054382 0.327 139.061203 0.069 140.062286 0.035 141.070099 0.08 143.049133 0.022 144.037079 0.119 145.064987 0.183 146.015167 0.148 146.052719 0.085 147.022964 0.107 148.030807 0.164 149.038696 0.588 149.701294 0.02 149.708191 0.035 149.714264 0.06 149.716354 0.083 149.72438 0.04 149.726486 0.035 150.039368 0.043 150.046494 7.284 150.053604 0.041 151.054382 1.454 151.061508 0.126 152.055756 0.079 152.062164 10.936 152.069122 0.081 153.01355 0.065 153.070038 0.913 153.077194 2.983 154.021378 0.038 154.06134 0.053 155.029221 0.159 155.060486 0.061 155.092789 0.16 156.037003 0.048 156.067123 0.05 156.069275 0.148 156.076889 21.035999 156.084381 0.145 156.086655 0.044 156.088989 0.034 157.044922 2.23 159.02298 0.022 159.060669 1.879 160.068146 0.021 161.038727 1.59 162.046585 1.382 163.046326 0.043 163.054367 6.816 163.062408 0.048 164.062241 0.748 165.070114 1.624 166.078003 0.796 166.085373 0.055 167.029266 0.04 167.049347 0.121 168.037155 0.291 168.057022 0.079 168.100815 0.857 169.044998 0.034 169.065002 1.919 169.108643 0.362 170.052872 0.925 170.092621 3.434 171.060776 1.029 172.068558 0.175 173.038803 0.361 173.07634 0.026 173.515503 0.043 173.521835 0.06 173.524612 0.074 173.527954 0.059 173.530746 0.044 174.03801 0.029 174.046616 4.105 174.050278 0.051 174.055603 0.032 175.041382 0.021 175.054474 1.27 176.047897 0.022 176.053223 0.096 176.055252 0.053 176.062271 15.747 176.069244 0.095 176.071426 0.09 176.073929 0.063 177.058319 0.035 177.061829 0.054 177.066574 0.134 177.070206 9.5 177.075058 0.026 177.079315 0.055 178.041656 0.079 178.050186 0.031 178.055786 0.037 178.058182 0.045 178.060898 0.056 178.063385 0.09 178.06601 0.222 178.06868 0.46 178.07077 0.456 178.074432 1.246 178.077927 70.001999 178.087067 0.419 178.089783 0.165 178.092392 0.088 178.094955 0.083 178.097458 0.039 178.10257 0.029 178.105896 0.024 178.115448 0.099 179.029388 1.286 179.049225 0.14 179.056351 0.127 179.060654 0.343 179.071259 0.047 179.073746 0.093 179.07695 0.212 179.081802 0.088 179.085754 28.421 179.093735 0.233 179.095016 0.19 179.097733 0.104 179.100311 0.036 179.102966 0.042 179.115601 0.091 179.123108 0.169 179.13353 0.045 180.037216 0.968 180.077057 0.363 180.08931 0.025 181.035843 0.028 181.041336 0.067 181.045029 4.998 181.054199 0.025 182.043533 0.033 182.052917 5.492 182.062515 0.039 182.07312 0.042 183.023636 0.021 183.032227 0.022 183.037552 0.033 183.040161 0.04 183.042908 0.032 183.045502 0.103 183.048248 0.104 183.051224 0.422 183.053253 0.156 183.057068 0.338 183.060654 59.389 183.068222 0.225 183.070282 0.415 183.072952 0.177 183.075684 0.066 183.0784 0.067 183.080856 0.029 183.086548 0.025 184.050522 0.023 184.056091 0.046 184.058823 0.132 184.06105 0.119 184.064194 0.05 184.068558 21.914 184.078171 0.127 184.080887 0.051 184.107071 0.065 185.038818 0.093 186.047516 0.194 187.054672 0.138 188.049911 0.024 189.070099 0.05 190.065247 0.026 191.086044 0.067 192.037292 0.04 193.044968 0.029 193.065033 0.183 194.052841 0.44 195.060883 0.195 195.080963 0.333 195.087585 0.062 196.068634 4.592 196.095993 0.338 197.060135 0.227 197.06636 0.055 197.069504 0.181 197.076736 6.757 197.086182 0.1 197.089447 0.047 197.092575 0.464 197.096146 1.251 197.103439 63.599998 197.111923 0.297 197.114136 0.383 197.117294 0.224 197.11937 0.763 197.129654 0.067 197.136536 0.261 197.1465 0.322 197.158752 0.131 197.170624 0.073 198.046722 0.032 198.084366 0.386 198.106812 0.041 198.124115 0.052 199.036209 0.099 199.048492 0.346 199.057022 0.233 199.059509 0.026 199.068558 0.086 199.072281 0.035 199.074615 0.202 199.077835 0.109 199.080948 0.616 199.083176 0.272 199.091919 100.0 199.100372 0.803 199.102737 0.614 199.105957 0.382 199.108856 0.054 199.112198 0.142 199.118286 0.06 199.123886 0.05 199.126678 0.254 199.130859 0.024 199.135406 0.308 199.148041 0.118 199.159775 0.057 200.062454 0.101 200.09549 0.085 201.057632 0.114 201.070404 0.038 202.065338 0.075 202.078049 0.08 203.07341 0.043 204.081177 0.044 205.045181 0.027 205.076599 0.086 207.060928 0.057 207.092056 0.102 217.08989 0.106 218.097366 0.142 221.077423 0.051 222.072495 0.132 223.08017 0.159 224.088211 0.09 236.087738 0.046 238.103546 0.834 240.119461 0.058 250.565643 0.13 251.06485 0.077 251.074646 0.058 266.098206 0.738 283.124725 0.148 286.574768 0.047 308.121948 0.066 328.182465 0.072 367.191956 0.056 395.18811 5.967 END IONS BEGIN IONS TITLE=CCMSLIB00010139478 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139478 SCANS=9754 42.033859 1.1 43.017857 0.191 43.029114 1.011 43.908543 0.276 43.910988 0.194 44.049488 1.994 45.033527 0.274 49.274277 0.188 49.277107 0.174 49.771339 0.202 49.774254 0.226 56.049374 0.158 57.044655 0.209 58.065025 0.224 67.028969 0.121 68.013008 2.862 68.049431 0.213 69.00824 0.763 69.033401 0.272 69.044632 7.715 69.049187 0.097 69.051277 0.132 70.028709 0.224 70.065025 4.311 72.044334 0.278 84.055504 0.175 85.039536 7.221 85.045601 0.108 86.059952 1.93 86.07119 2.913 87.055229 0.123 88.069237 0.1 88.0756 35.720001 88.081367 0.332 88.085396 0.481 88.088203 0.351 95.023987 0.131 96.05571 0.11 97.063385 0.142 103.05423 1.417 110.034882 3.692 110.058884 0.132 111.055244 0.66 111.066483 0.27 111.079002 0.108 112.050529 0.421 112.086845 0.262 113.070908 24.992001 113.078552 0.41 113.085068 0.199 113.089577 0.252 114.054955 0.255 115.054512 0.103 121.044861 1.755 123.06591 0.1 124.07444 0.308 126.066414 0.235 130.097488 53.348999 130.106659 0.784 130.12027 0.398 130.126968 0.171 131.081757 0.143 133.045013 0.256 136.050873 0.119 137.082031 0.15 139.061203 0.153 149.71817 0.151 151.061447 0.277 152.06221 0.146 153.077179 6.558 155.092621 0.174 156.076843 14.382 159.06073 1.163 165.07048 0.377 166.07811 0.808 166.085632 0.122 168.100815 1.885 169.108643 0.796 170.052902 0.118 170.092621 7.552 171.060898 1.258 173.515503 0.094 173.520767 0.133 173.528641 0.13 173.530746 0.098 176.062744 0.296 177.070374 4.627 178.041428 0.175 178.078186 30.882999 178.115417 0.217 179.049225 0.308 179.056351 0.279 179.085922 45.424999 179.115601 0.2 179.123108 0.372 179.13353 0.099 180.077072 0.798 183.060989 10.554 184.068817 22.341 184.107071 0.144 191.086044 0.148 195.081223 0.524 195.087311 0.135 196.068893 0.776 196.095993 0.742 197.060135 0.5 197.069702 0.397 197.076691 8.247 197.10347 96.192001 197.119339 1.677 197.136536 0.574 197.1465 0.708 197.158752 0.287 197.170624 0.161 198.084381 0.307 198.124054 0.114 199.036209 0.217 199.048492 0.76 199.057358 0.512 199.092087 100.0 199.126678 0.559 199.135406 0.678 199.148041 0.259 199.159775 0.125 200.095551 0.106 217.08989 0.233 218.097366 0.313 221.077423 0.112 222.072495 0.29 223.08017 0.35 224.088211 0.198 236.087738 0.101 238.103546 1.835 240.119461 0.129 250.565643 0.287 251.06485 0.168 251.074646 0.127 266.098206 1.624 283.124725 0.325 286.574768 0.104 308.121948 0.146 328.182465 0.158 367.191956 0.124 395.18811 13.12 END IONS BEGIN IONS TITLE=CCMSLIB00010139479 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139479 SCANS=9755 42.033852 2.422 43.01783 0.421 43.029083 2.227 44.049484 4.391 45.033527 0.603 56.049374 0.348 57.044655 0.459 58.065025 0.492 67.028969 0.266 68.012993 6.301 68.049431 0.468 69.00824 1.681 69.033401 0.599 69.044632 16.983 69.049187 0.213 69.051277 0.291 70.028709 0.493 70.065025 9.49 72.044304 0.612 84.055504 0.385 85.039558 15.897 85.045601 0.237 86.059967 4.248 86.071213 6.412 87.055229 0.272 88.068886 0.221 88.075607 78.636002 88.081367 0.731 88.085396 1.058 88.088203 0.772 95.023987 0.289 96.05571 0.243 97.063385 0.313 103.05423 3.119 110.03492 8.128 110.058884 0.29 111.055305 1.453 111.066483 0.594 111.079002 0.238 112.050575 0.926 112.086845 0.577 113.070946 55.019001 113.078613 0.902 113.085068 0.438 113.089577 0.555 114.055038 0.562 115.054512 0.228 121.044861 3.864 123.06591 0.22 124.07444 0.678 126.066429 0.436 130.097549 75.541 130.106659 0.877 130.120468 0.571 133.045013 0.564 136.050873 0.261 137.082031 0.331 139.061203 0.336 151.061386 0.61 152.06221 0.321 153.077087 2.725 156.076965 9.308 159.06073 2.559 165.07048 0.831 166.07811 1.779 168.101059 1.762 169.10878 0.469 170.052902 0.26 170.092911 2.066 171.060898 2.769 173.528641 0.286 176.062744 0.651 177.070374 10.187 178.041428 0.385 178.078171 67.987 178.115417 0.477 179.049225 0.679 179.056351 0.615 179.085907 100.0 179.115601 0.44 179.123108 0.82 179.13353 0.218 180.077042 0.256 183.060974 23.235001 184.068817 49.181999 184.107071 0.316 191.086044 0.325 195.081223 1.153 196.068893 1.709 197.076691 18.155001 197.102814 6.248 198.084732 0.677 199.092377 58.832001 199.127167 0.232 199.136017 0.403 217.08989 0.512 218.097366 0.689 221.077423 0.246 222.072495 0.637 223.08017 0.769 224.088211 0.436 236.087738 0.222 238.103531 4.039 251.074646 0.281 266.097382 0.421 END IONS BEGIN IONS TITLE=CCMSLIB00010139480 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139480 SCANS=9756 42.033951 0.114 43.01778 0.181 43.029442 0.099 44.049461 0.711 49.277042 0.138 49.771286 0.202 49.7742 0.226 68.013237 0.131 69.044693 0.404 70.064972 0.342 72.044434 0.095 85.039482 5.29 86.059891 0.513 86.071129 1.664 88.075539 7.415 110.034821 2.574 111.055138 0.479 112.05043 0.21 113.070847 12.992 113.078438 0.208 114.054825 0.16 126.066399 0.235 130.097458 53.348999 130.10672 0.784 130.120117 0.398 130.127228 0.171 151.061539 0.156 153.077209 6.558 155.092606 0.128 156.076843 14.382 166.085754 0.122 168.100784 1.885 169.108627 0.796 170.092636 7.552 173.515503 0.094 178.078583 0.649 179.085983 4.525 180.077164 0.798 183.061325 0.427 184.068832 1.155 195.087311 0.135 196.096222 0.335 197.059814 0.336 197.070145 0.318 197.103607 60.421001 197.136887 0.312 197.14653 0.369 197.158905 0.157 198.12442 0.114 199.036331 0.217 199.048553 0.76 199.057495 0.512 199.092133 100.0 199.126724 0.559 199.135406 0.659 199.148209 0.259 199.159805 0.125 238.1035 0.754 240.119156 0.129 250.565765 0.287 251.065964 0.168 266.098511 1.624 283.125122 0.325 308.121948 0.146 395.189636 1.684 END IONS BEGIN IONS TITLE=CCMSLIB00010139481 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139481 SCANS=9757 43.018047 0.099 43.908543 0.287 43.910988 0.202 44.049644 0.194 49.274277 0.196 49.277157 0.18 49.771404 0.176 49.77433 0.17 85.039612 1.606 86.071266 0.414 88.069626 0.095 88.075676 2.234 110.03492 0.815 111.055336 0.174 113.070923 5.779 130.097473 43.640999 130.106598 0.64 130.120285 0.335 130.126526 0.102 131.081757 0.148 149.71817 0.157 153.077164 3.699 155.092636 0.181 156.076797 12.775 166.085464 0.093 168.100616 0.638 169.108597 0.398 170.09256 4.756 173.520767 0.138 173.530746 0.102 178.078796 0.22 179.086472 0.375 180.076935 0.467 183.06105 0.215 184.069183 0.089 196.095886 0.772 197.060349 0.519 197.069351 0.413 197.103409 100.0 197.119339 1.744 197.136353 0.597 197.146484 0.736 197.158676 0.299 197.170624 0.167 198.083191 0.095 198.123581 0.093 199.036026 0.16 199.048401 0.526 199.057175 0.373 199.091919 84.700996 199.126526 0.561 199.135239 0.704 199.147842 0.235 199.159744 0.124 200.095551 0.11 238.10408 0.125 240.119797 0.117 250.565506 0.243 251.063644 0.16 266.0979 1.266 283.124115 0.218 286.574768 0.108 328.182465 0.165 367.191956 0.129 395.187897 13.639 END IONS BEGIN IONS TITLE=CCMSLIB00010139482 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139482 SCANS=9758 42.033833 2.422 43.01783 0.421 43.029083 2.227 44.049469 4.391 45.033527 0.603 56.049374 0.348 57.044655 0.459 58.065025 0.492 67.028969 0.266 68.012985 6.301 68.049431 0.468 69.00824 1.681 69.033401 0.599 69.044617 16.983 69.049187 0.213 69.051277 0.291 70.028709 0.493 70.065018 9.49 72.044304 0.612 84.055504 0.385 85.039543 15.897 85.045601 0.237 86.059967 4.248 86.071198 6.412 87.055229 0.272 88.068886 0.221 88.075592 78.636002 88.081367 0.731 88.082306 0.665 88.085396 1.058 88.088203 0.772 95.023987 0.289 96.05571 0.243 97.063385 0.313 103.054222 3.119 110.03492 8.128 110.058884 0.29 111.055305 1.453 111.066483 0.594 111.079002 0.238 112.050575 0.926 112.086845 0.577 113.07093 55.019001 113.078613 0.902 113.085068 0.438 113.089577 0.555 114.055038 0.562 115.054512 0.228 121.044861 3.864 123.06591 0.22 124.07444 0.678 126.066429 0.436 130.097549 75.541 130.106659 0.877 130.120468 0.571 133.045013 0.564 136.050873 0.261 137.082031 0.331 139.061203 0.336 151.061386 0.61 152.06221 0.321 153.077026 2.725 156.076981 9.308 159.060699 2.559 165.07048 0.831 166.07811 1.779 168.101059 1.762 169.10878 0.469 170.052902 0.26 170.092926 2.066 171.060913 2.769 173.528381 0.286 176.062744 0.651 177.070389 10.187 178.041428 0.385 178.078186 67.987 178.115417 0.477 179.049225 0.679 179.056351 0.615 179.085922 100.0 179.115601 0.44 179.123108 0.82 179.13353 0.218 180.077042 0.256 183.060989 23.235001 184.068832 49.181999 184.107071 0.316 191.086044 0.325 195.081223 1.153 196.068893 1.709 197.076706 18.155001 197.102844 6.248 198.084732 0.677 199.092407 58.832001 199.127167 0.232 199.136017 0.403 217.08989 0.512 218.097366 0.689 221.077423 0.246 222.072495 0.637 223.08017 0.769 224.088211 0.436 236.087738 0.222 238.103607 4.039 251.074646 0.281 266.097382 0.421 END IONS BEGIN IONS TITLE=CCMSLIB00010139483 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139483 SCANS=9759 42.033951 0.114 43.01778 0.181 43.029442 0.099 44.049461 0.711 49.277042 0.138 49.771286 0.202 49.7742 0.226 68.013237 0.131 69.044693 0.404 70.064972 0.342 72.044434 0.095 85.03949 5.29 86.059891 0.513 86.071136 1.664 88.075546 7.415 110.034836 2.574 111.055138 0.479 112.05043 0.21 113.070854 12.992 113.078438 0.208 114.054825 0.16 126.066399 0.235 130.097458 53.348999 130.10672 0.784 130.120117 0.398 130.127228 0.171 151.061539 0.156 153.077209 6.558 155.092606 0.128 156.076859 14.382 166.085754 0.122 168.100784 1.885 169.108627 0.796 170.092636 7.552 173.515503 0.094 178.078583 0.649 179.085999 4.525 180.077164 0.798 183.061325 0.427 184.068787 1.155 195.087311 0.135 196.096222 0.335 197.059814 0.336 197.070145 0.318 197.103607 60.421001 197.136887 0.312 197.14653 0.369 197.158905 0.157 198.12442 0.114 199.036331 0.217 199.048553 0.76 199.057495 0.512 199.092148 100.0 199.126724 0.559 199.135406 0.659 199.148209 0.259 199.159805 0.125 238.1035 0.754 240.119156 0.129 250.565765 0.287 251.065964 0.168 266.098541 1.624 283.125122 0.325 308.121948 0.146 395.189667 1.684 END IONS BEGIN IONS TITLE=CCMSLIB00010139484 PEPMASS=395.188 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=MCE-DRUG NAME=Rimacalib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1 INCHIAUX=MYTIJGWONQOOLC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139484 SCANS=9760 43.018047 0.099 43.908543 0.287 43.910988 0.202 44.049644 0.194 49.274277 0.196 49.277157 0.18 49.771404 0.176 49.77433 0.17 85.039627 1.606 86.071266 0.414 88.069626 0.095 88.075691 2.234 110.03492 0.815 111.055336 0.174 113.070938 5.779 130.097488 43.640999 130.106598 0.64 130.120285 0.335 130.126526 0.102 131.081757 0.148 149.71817 0.157 153.077164 3.699 155.092636 0.181 156.076813 12.775 166.085464 0.093 168.100616 0.638 169.108597 0.398 170.09256 4.756 173.520767 0.138 178.078796 0.22 179.086472 0.375 180.076935 0.467 183.06105 0.215 184.069183 0.089 196.095886 0.772 197.060349 0.519 197.069351 0.413 197.103394 100.0 197.119339 1.744 197.136353 0.597 197.146484 0.736 197.158676 0.299 197.170624 0.167 198.083191 0.095 198.123581 0.093 199.036026 0.16 199.048401 0.526 199.057175 0.373 199.091904 84.700996 199.126526 0.561 199.135239 0.704 199.147842 0.235 199.159744 0.124 200.095551 0.11 238.10408 0.125 240.119797 0.117 250.565506 0.243 251.063644 0.16 266.09787 1.266 283.124115 0.218 286.574768 0.108 328.182465 0.165 367.191956 0.129 395.187714 13.639 END IONS BEGIN IONS TITLE=CCMSLIB00010139485 PEPMASS=413.234 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=MCE-DRUG NAME=Lanabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)C[C@]2(CC[C@@H](OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1 INCHIAUX=WKDNQONLGXOZRG-HRNNMHKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139485 SCANS=9761 42.033779 2.484 42.354961 0.185 42.35722 0.368 43.017712 0.286 43.041641 0.338 44.049381 7.718 44.052059 0.267 45.044556 1.35 45.913284 1.565 45.915894 2.149 54.033691 2.031 55.041714 0.079 55.054287 0.137 56.049431 0.364 65.038536 0.067 67.054062 0.484 69.044495 0.27 70.052376 5.158 71.048706 0.351 71.060043 19.392 71.064606 0.906 71.066895 0.626 79.053986 0.168 81.069588 0.322 83.060204 1.157 85.075684 0.21 86.070938 0.211 89.038467 0.143 91.053986 0.97 93.069511 0.336 95.04892 0.273 96.055428 0.165 98.070847 0.213 103.053925 0.392 103.303635 0.213 103.312584 0.197 110.071205 0.282 111.079254 0.188 116.049522 0.172 117.057426 0.222 118.065041 0.249 130.064896 1.385 132.080688 0.138 134.060211 0.239 140.0495 0.152 148.075821 0.183 149.702744 0.068 149.711288 0.137 149.71373 0.262 149.715836 0.406 149.718689 0.268 149.721619 0.191 149.725967 0.116 165.069946 0.593 169.064896 0.167 173.522354 0.224 173.524368 0.229 173.527573 0.068 173.529816 0.209 176.062134 0.331 177.057419 0.101 178.065201 0.089 179.060715 0.067 179.085495 1.108 180.0802 0.142 182.097015 0.127 183.091766 0.079 184.088074 0.151 186.101944 0.135 188.049652 0.061 190.065109 0.199 191.072952 0.258 192.068359 0.072 192.080841 0.55 193.064911 0.082 193.088745 0.455 194.096161 0.22 201.057419 0.136 202.065186 0.14 202.077713 0.066 203.073029 0.28 204.080917 0.438 205.088669 0.716 206.096619 1.211 207.104187 0.262 214.064987 0.075 215.060577 0.09 216.068314 0.167 217.076065 0.093 218.083984 0.158 218.096756 0.265 219.09198 0.562 220.07579 0.094 220.111572 0.203 224.11824 0.297 228.081024 0.081 229.076233 0.725 230.084091 0.288 230.096619 0.731 231.039169 0.121 231.091904 22.625 231.146805 0.175 232.099854 3.636 233.107559 5.45 234.115494 0.129 237.070358 0.062 238.065262 0.068 239.086227 0.144 241.07608 0.063 241.089264 0.145 242.08429 0.104 242.096832 0.188 243.091751 0.118 243.093292 0.199 244.087219 0.072 244.111664 0.555 245.035492 0.169 245.107697 1.069 245.536118 0.257 246.03334 0.215 246.103195 1.393 247.121719 0.6 248.118469 0.285 252.092499 0.123 254.097183 0.722 255.091873 0.127 255.104675 0.713 256.099823 0.156 256.110565 0.733 257.108032 0.96 258.102661 0.115 258.106079 0.407 259.110535 0.083 259.122101 2.06 260.118347 0.659 264.080994 0.079 266.096863 0.399 267.102539 0.247 268.112335 1.175 268.538025 0.437 269.03775 0.53 269.10733 0.517 270.104279 0.396 270.131256 0.171 271.123749 1.041 272.119629 1.023 273.126556 4.692 274.134338 5.242 277.088837 0.079 278.096832 0.214 279.092102 0.095 279.103821 0.379 280.099854 0.112 280.112091 2.26 281.107635 0.239 281.111542 1.226 281.115204 3.207 281.120056 0.164 282.116577 2.508 283.110626 0.138 283.121887 2.416 284.118622 5.582 284.145111 0.69 285.113739 0.108 285.138062 0.714 286.12265 2.765 286.129486 0.573 287.129517 0.631 288.13797 0.455 289.145935 0.379 290.09668 0.082 291.091858 0.075 291.10434 0.272 292.099884 0.138 292.112152 0.403 293.107666 0.161 293.113007 0.444 294.115326 0.083 294.127747 3.203 295.124847 5.624 296.142792 5.35 297.139862 0.677 297.142944 0.32 298.135559 0.426 299.129761 2.928 300.13739 15.402 301.063721 0.272 301.145142 38.421001 301.224609 0.242 302.096619 0.11 302.152893 9.378 303.091888 0.151 303.104309 0.078 303.160278 0.651 304.09967 0.127 304.112244 0.211 305.107635 0.28 305.119293 0.33 306.115448 0.313 306.127075 0.689 307.123474 3.839 308.131134 2.887 309.139069 5.222 310.138489 0.246 310.146057 0.332 310.155701 0.184 311.154755 7.29 312.143768 0.204 313.144714 1.116 313.174225 0.439 314.153534 0.133 315.16037 0.538 319.123016 0.068 319.126404 0.166 320.143158 0.78 321.139221 2.872 322.146057 1.875 323.065002 0.211 323.154449 30.863001 324.153107 0.169 325.145508 1.041 326.15271 0.217 327.160614 0.552 332.130371 0.221 335.154572 0.416 336.154907 0.265 337.170105 19.472 337.218262 0.156 338.164062 0.13 338.168701 0.184 339.160919 1.478 340.168701 2.248 343.180756 2.668 343.228424 0.14 347.15448 1.1 348.15506 0.386 348.159729 0.361 349.157043 0.305 351.160309 0.153 353.175964 0.41 354.19574 0.177 355.183624 0.214 364.181519 2.766 365.178131 0.146 379.192627 0.807 381.207886 15.529 413.104553 0.684 413.13089 0.628 413.233704 100.0 413.334625 0.394 413.365173 0.674 413.400757 0.288 414.237274 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010139486 PEPMASS=413.234 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=MCE-DRUG NAME=Lanabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)C[C@]2(CC[C@@H](OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1 INCHIAUX=WKDNQONLGXOZRG-HRNNMHKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139486 SCANS=9762 42.03376 2.484 42.354961 0.185 42.35722 0.368 43.017712 0.286 43.041618 0.338 44.049381 7.718 44.052059 0.267 45.044556 1.35 45.913284 1.565 45.915894 2.149 54.03368 2.031 55.054287 0.137 56.049408 0.364 67.054062 0.484 69.044495 0.27 70.052353 5.158 71.048706 0.351 71.060036 19.392 71.064606 0.906 71.066895 0.626 79.053986 0.168 81.069588 0.322 83.060165 1.157 85.075684 0.21 86.070938 0.211 91.053963 0.97 93.069511 0.336 95.04892 0.273 96.055428 0.165 98.070847 0.213 103.053925 0.392 103.303635 0.213 103.312584 0.197 110.071205 0.282 111.079254 0.188 116.049675 0.172 117.05751 0.222 118.065041 0.249 130.064896 1.385 132.080688 0.138 134.060211 0.239 148.075821 0.183 149.721573 0.191 165.069977 0.593 173.523087 0.181 173.529816 0.209 179.085495 1.108 180.0802 0.142 182.097015 0.127 184.088074 0.151 186.101944 0.135 192.080872 0.55 193.088745 0.455 194.096161 0.22 204.081284 0.399 205.088638 0.716 206.096664 1.211 207.104187 0.262 218.096924 0.265 219.092148 0.562 220.111572 0.203 224.11824 0.297 230.096634 0.731 231.039169 0.121 231.091949 22.625 231.146805 0.175 232.099991 3.636 233.107574 5.45 234.115494 0.129 239.086227 0.144 241.089264 0.145 242.096832 0.188 243.094193 0.199 244.111664 0.555 245.035492 0.169 245.107788 1.069 245.536118 0.257 246.03334 0.215 246.103455 1.393 247.121475 0.6 248.118469 0.285 252.092499 0.123 254.097198 0.722 255.104675 0.713 256.110565 0.733 257.108429 0.96 258.106079 0.407 259.12207 2.06 260.118408 0.659 266.096954 0.399 267.102539 0.247 268.112335 1.175 268.538025 0.437 269.03775 0.53 269.10733 0.517 270.104279 0.396 270.131256 0.171 271.123749 1.041 272.120209 1.023 273.126617 4.692 274.134369 5.242 278.096802 0.214 279.103607 0.379 280.112 2.26 281.111542 1.226 281.115204 3.207 282.116669 2.508 283.121887 2.416 284.118683 5.582 284.145111 0.69 285.138062 0.714 286.122986 2.765 286.129486 0.573 287.129517 0.631 288.13797 0.455 289.145935 0.379 291.10434 0.272 292.112183 0.403 293.113007 0.444 294.127716 3.203 295.125244 5.624 296.142761 5.35 297.139862 0.677 297.142944 0.32 298.135559 0.426 299.129883 2.928 300.137512 15.402 301.063721 0.272 301.145233 38.421001 301.224609 0.242 302.152924 9.378 303.160278 0.651 304.112488 0.211 305.11908 0.33 306.126953 0.689 307.123718 3.839 308.131195 2.887 309.13913 5.222 310.138489 0.246 310.146057 0.332 310.155701 0.184 311.154785 7.29 312.143768 0.204 313.144714 1.116 313.174225 0.439 314.153534 0.133 315.16037 0.538 319.126404 0.166 320.143158 0.78 321.139282 2.872 322.145996 1.875 323.065002 0.211 323.15451 30.863001 324.153107 0.169 325.145508 1.041 326.15271 0.217 327.160614 0.552 332.130371 0.221 335.154572 0.416 336.154907 0.265 337.170135 19.472 337.218262 0.156 338.164062 0.13 338.168701 0.184 339.16098 1.478 340.168701 2.248 343.180786 2.668 343.228424 0.14 347.15448 1.1 348.15506 0.386 348.159729 0.361 349.157043 0.305 351.160309 0.153 353.175964 0.41 354.19574 0.177 355.183624 0.214 364.181519 2.766 365.178131 0.146 379.192627 0.807 381.207916 15.529 413.104553 0.684 413.13089 0.628 413.233704 100.0 413.334625 0.394 413.365173 0.674 413.400757 0.288 414.237274 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010139487 PEPMASS=413.234 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=MCE-DRUG NAME=Lanabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)C[C@]2(CC[C@@H](OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1 INCHIAUX=WKDNQONLGXOZRG-HRNNMHKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139487 SCANS=9763 42.033817 10.07 43.01786 1.158 43.041618 1.368 44.049458 31.285 44.05278 0.68 45.044701 4.703 54.033741 8.232 55.054287 0.557 56.049408 1.477 67.054108 1.963 69.044495 1.095 70.052391 20.906 71.048843 1.424 71.060204 78.551003 71.064651 0.838 71.067322 1.332 79.053986 0.681 81.069763 1.306 83.060165 4.691 85.075882 0.697 86.07119 0.561 91.054054 3.934 93.069672 1.362 95.04892 1.106 96.055428 0.669 98.071053 0.862 103.053925 1.588 110.071465 1.145 111.079491 0.659 116.049675 0.697 117.05751 0.899 118.065041 1.008 130.064987 5.614 132.080688 0.558 134.060211 0.968 148.075821 0.742 165.069977 2.405 173.529343 0.847 179.085617 4.492 180.0802 0.574 182.097015 0.513 184.088074 0.611 186.101944 0.549 192.080872 2.229 193.088745 1.845 194.096161 0.893 204.081284 1.617 205.088638 2.902 206.096695 4.908 207.104187 1.061 218.096924 1.073 219.092148 2.279 220.111572 0.824 224.11853 1.204 230.096634 2.964 231.039169 0.489 231.09198 91.710999 231.146805 0.711 232.100021 14.737 233.107651 22.091 234.115494 0.521 239.086227 0.583 241.089264 0.586 242.096832 0.76 243.094193 0.807 244.111618 2.249 245.107758 4.334 246.103531 5.646 247.121048 2.432 248.118469 1.153 252.092499 0.497 254.097382 2.925 255.104568 2.891 256.110565 2.97 257.108398 3.89 258.106079 1.65 259.121735 8.349 260.118622 2.671 266.096954 1.616 267.102539 1.002 268.112366 4.761 269.107025 2.095 270.104279 1.604 270.131256 0.691 271.123749 4.218 272.120209 4.148 273.126587 19.018 274.13443 21.25 278.096802 0.869 279.103607 1.536 280.112 9.16 281.115204 13.0 282.116608 10.167 283.121307 9.793 284.118835 22.629 285.138123 2.893 286.122986 11.209 287.129822 2.556 288.138062 1.845 289.146179 1.053 291.10434 1.103 292.112183 1.632 293.113007 1.801 294.127655 12.983 295.125153 22.798 296.142395 21.688 297.139862 2.745 298.135559 1.728 299.129822 11.87 300.137634 62.435001 301.145386 100.0 302.153046 22.659 303.159851 1.001 304.112488 0.857 305.11908 1.338 306.12677 2.791 307.123718 15.562 308.131195 11.703 309.139221 21.169001 310.138489 0.997 310.155701 0.746 311.154846 20.490999 312.143768 0.825 313.144989 4.522 314.153534 0.539 315.160706 1.431 319.126404 0.674 320.143341 3.161 321.139252 11.644 322.145782 7.601 323.154602 60.535999 324.153107 0.687 325.145477 4.222 326.15271 0.88 327.160919 1.841 332.130371 0.896 335.154144 1.686 336.154572 1.075 337.170227 34.374001 337.218262 0.633 338.164062 0.528 339.16095 5.992 340.16864 5.582 343.180878 5.313 347.15448 2.506 348.15506 1.564 349.156982 0.907 351.160309 0.622 353.176697 1.192 354.193695 0.492 364.181213 2.122 365.178131 0.591 379.192474 1.015 381.207977 4.166 413.233643 0.918 END IONS BEGIN IONS TITLE=CCMSLIB00010139488 PEPMASS=413.234 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=MCE-DRUG NAME=Lanabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)C[C@]2(CC[C@@H](OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1 INCHIAUX=WKDNQONLGXOZRG-HRNNMHKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139488 SCANS=9764 43.017677 0.285 45.913284 1.565 45.915905 2.149 71.060043 0.372 103.303635 0.213 103.312584 0.197 149.721573 0.191 173.523087 0.181 268.538025 0.437 269.03775 0.53 301.145142 0.578 323.15451 0.905 337.169983 0.477 343.179901 0.248 364.181274 0.143 381.207672 5.078 413.104553 0.684 413.13089 0.628 413.233673 100.0 413.334625 0.394 413.365173 0.674 413.400757 0.288 414.237274 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010139489 PEPMASS=413.234 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=MCE-DRUG NAME=Lanabecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)C[C@]2(CC[C@@H](OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1 INCHIAUX=WKDNQONLGXOZRG-HRNNMHKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139489 SCANS=9765 42.033569 1.911 42.354961 0.482 42.35722 0.959 43.01759 0.681 44.04921 8.976 44.051605 0.695 45.044434 3.514 45.915722 0.401 54.033459 1.471 67.053894 0.372 70.052071 1.934 71.048508 0.617 71.059875 50.473 71.06459 2.359 71.066666 1.63 81.069344 0.607 85.075516 0.547 86.070778 0.549 91.053741 1.017 93.06929 0.657 98.070618 0.494 110.070801 0.473 111.079056 0.489 130.064636 1.191 173.530365 0.456 179.084976 0.673 205.088654 0.733 206.096497 0.648 224.117645 0.383 231.091705 8.888 232.099823 1.272 233.107224 3.194 244.111786 0.481 245.035492 0.44 245.10791 0.697 245.536118 0.668 246.03334 0.559 246.102905 0.472 247.122925 0.464 254.096512 0.477 255.105209 0.398 256.110565 0.676 257.108582 0.501 259.122711 2.891 260.117401 0.389 268.112244 0.566 269.108154 0.497 271.123718 0.811 273.126801 1.758 274.134216 4.276 280.111969 0.817 281.111542 3.191 282.116852 1.985 283.123047 3.232 284.11792 3.158 284.145111 1.795 285.137878 0.511 286.129486 1.492 287.128754 0.673 288.137817 0.838 289.145752 0.988 294.127808 4.845 295.125427 6.196 296.143127 13.364 297.142944 0.833 299.130188 1.091 300.13739 38.143002 301.063721 0.709 301.145142 100.0 301.224609 0.63 302.152863 24.409 303.160431 1.693 306.127228 1.333 307.123657 2.351 308.131165 4.235 309.138947 6.757 310.146057 0.863 311.154724 18.973 313.144318 2.116 313.174225 1.143 315.160126 1.4 320.142944 1.596 321.139374 3.225 322.146423 2.682 323.065002 0.549 323.154449 80.328003 325.14563 1.001 326.15271 0.441 327.16037 1.436 335.155365 0.608 336.155365 0.478 337.170105 50.68 338.168701 0.478 339.161011 1.339 340.168732 5.85 343.180817 6.944 343.228424 0.365 347.15448 2.863 348.159729 0.939 349.157104 0.793 353.175446 1.066 354.197144 0.461 355.183624 0.558 364.18158 7.2 379.192657 2.101 381.207977 40.418999 413.234375 16.99 END IONS BEGIN IONS TITLE=CCMSLIB00010139490 PEPMASS=214.063 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=MCE-DRUG NAME=baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139490 SCANS=9766 41.038589 0.233 43.017822 1.644 44.013119 3.09 51.02293 0.279 56.04948 0.335 57.934727 0.64 62.015072 0.286 63.022888 5.542 65.038528 6.81 74.015076 0.163 75.022873 0.733 76.030655 0.128 77.038559 0.299 84.044365 0.299 85.028389 0.388 87.022835 0.467 88.030693 0.221 89.038506 10.735 90.046341 0.419 91.054153 2.393 92.061966 0.165 95.049011 0.346 98.999611 0.378 101.038544 0.157 102.046364 2.346 104.04937 0.319 113.015106 0.416 113.038544 0.127 114.046379 0.557 115.048912 0.226 115.051636 0.262 115.054176 72.921997 115.058678 0.608 115.061684 0.431 116.057213 0.441 116.061996 75.116997 116.064133 0.599 116.066711 0.62 116.069946 0.496 116.076912 0.436 116.080872 0.331 117.057228 0.582 118.065056 3.225 119.049072 0.684 119.070442 0.121 119.072899 4.988 120.056961 0.153 125.015213 7.553 125.018036 0.124 126.046326 2.827 129.0103 0.128 129.044708 0.489 132.080551 0.126 133.064819 3.231 137.015274 2.38 138.99437 0.175 139.005554 0.141 142.04126 0.145 142.065063 0.166 143.049088 1.939 143.060379 1.836 143.072937 5.612 144.05011 0.293 144.053528 0.126 144.056915 47.311001 144.062546 0.395 144.065475 0.121 149.015244 1.139 149.71405 0.281 149.716248 0.478 151.019562 0.139 151.023666 0.65 151.030884 100.0 151.037491 0.799 151.041183 0.633 151.044937 0.23 151.059814 0.371 153.046432 0.728 153.959335 0.466 154.041733 2.617 155.025726 4.402 161.015198 0.246 161.059692 1.025 168.057495 0.554 171.055313 0.505 173.524033 0.233 173.532028 0.423 178.041916 6.642 179.01651 0.257 179.022446 0.72 179.025894 41.298 179.035004 0.248 189.021408 1.01 196.05246 17.684999 197.036606 29.403 214.063416 17.964001 214.253204 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010139491 PEPMASS=214.063 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=MCE-DRUG NAME=baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139491 SCANS=9767 41.038467 0.481 43.017754 3.392 44.012997 2.674 56.049477 0.424 57.934685 1.32 89.038605 0.457 91.0541 4.302 95.048897 0.663 102.046349 2.264 113.01503 0.858 115.054169 58.902 115.061913 0.889 116.061989 100.0 116.069946 1.022 116.076912 0.9 116.080872 0.683 117.057152 0.416 118.065063 3.238 119.049072 1.234 119.072929 9.257 125.015236 10.622 126.046516 0.646 129.044922 0.461 133.06488 6.239 137.01535 4.909 143.04895 0.859 143.060425 3.59 143.073151 6.68 144.057037 29.841999 149.015152 1.797 151.030914 81.010002 151.041748 1.306 151.045624 0.474 151.059814 0.765 153.046249 0.739 153.959335 0.961 154.041916 3.265 155.025742 3.542 161.059601 0.631 173.532028 0.873 178.04213 4.538 179.026016 40.963001 189.021454 0.72 196.052628 36.48 197.036652 60.653 214.063416 37.056 214.253204 1.217 END IONS BEGIN IONS TITLE=CCMSLIB00010139492 PEPMASS=214.063 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=MCE-DRUG NAME=baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139492 SCANS=9768 115.054565 1.164 116.061966 0.906 125.015198 2.459 143.048828 1.06 144.05687 6.033 151.030853 100.0 151.041748 1.612 151.059814 0.945 153.959183 0.863 154.04184 3.753 155.025742 4.253 173.532028 1.077 178.041992 5.602 179.025986 44.695999 196.052582 22.889 197.036636 34.411999 214.063324 11.572 214.253296 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010139493 PEPMASS=214.063 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=MCE-DRUG NAME=baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139493 SCANS=9769 41.038467 0.481 43.017754 3.392 44.012997 2.674 56.049477 0.424 57.934685 1.32 89.038605 0.457 91.0541 4.302 95.048897 0.663 102.046349 2.264 113.01503 0.858 115.054161 58.902 115.061913 0.889 116.061989 100.0 116.069946 1.022 116.076912 0.9 116.080872 0.683 117.057152 0.416 118.065063 3.238 119.049072 1.234 119.072929 9.257 125.015236 10.622 126.046516 0.646 129.044922 0.461 133.06488 6.239 137.01535 4.909 143.049179 0.461 143.060425 3.59 143.073151 6.68 144.057068 29.841999 149.015152 1.797 151.031052 35.653 151.045624 0.474 154.042068 1.339 155.025864 0.717 161.059601 0.631 178.042419 1.116 179.026459 0.734 189.021454 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010139494 PEPMASS=214.063 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=MCE-DRUG NAME=baclofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(CC(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139494 SCANS=9770 125.015312 1.915 144.057083 3.053 151.030914 100.0 153.046249 1.131 153.959442 1.471 154.041916 4.995 155.025726 5.419 178.042221 4.397 179.026047 62.672001 196.052658 55.813 197.036667 92.795998 214.063431 56.694 214.253159 1.863 END IONS BEGIN IONS TITLE=CCMSLIB00010139495 PEPMASS=430.114 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=MCE-DRUG NAME=Zofenopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 INCHIAUX=IAIDUHCBNLFXEF-MNEFBYGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139495 SCANS=9771 41.038631 2.034 43.041698 0.319 44.049515 0.172 44.517235 0.176 44.979412 0.45 46.995026 6.623 50.015129 1.939 51.022945 59.699001 53.038555 2.684 54.033836 0.24 65.038559 0.23 67.041641 0.163 67.054176 0.244 68.046593 0.205 68.049377 100.0 68.052277 0.889 68.055595 0.596 69.033424 1.77 69.057228 3.273 74.023575 3.236 75.022896 0.232 75.026215 15.89 77.038513 44.057999 85.010567 1.009 91.054184 0.579 95.049049 47.569 95.051834 0.695 105.033401 80.737 105.036789 0.79 105.039909 0.989 105.044846 6.741 105.050323 0.697 109.010574 0.451 111.026237 0.669 114.054871 0.245 115.054214 0.628 117.069817 0.988 123.026169 0.424 128.061951 6.123 130.032104 0.412 135.026184 1.84 149.715836 0.984 149.71759 0.506 151.05751 0.914 161.041931 13.881 173.518433 0.422 173.523132 0.597 173.52594 0.451 178.059311 0.652 178.068558 78.809998 178.077652 0.485 178.080276 0.191 207.047516 6.59 216.122437 0.356 224.074112 2.705 280.082703 32.616001 308.077362 0.928 430.11438 0.613 END IONS BEGIN IONS TITLE=CCMSLIB00010139496 PEPMASS=430.114 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=MCE-DRUG NAME=Zofenopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 INCHIAUX=IAIDUHCBNLFXEF-MNEFBYGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139496 SCANS=9772 46.994858 0.496 51.022793 1.166 53.038376 1.055 68.049187 37.686001 68.053505 0.937 68.055595 0.738 69.056953 0.444 74.023598 0.519 75.026024 2.679 77.038338 3.312 95.048866 20.525999 105.03334 100.0 105.039909 1.225 105.045731 3.177 105.050323 0.863 128.061905 0.785 135.026047 0.776 149.714615 0.445 161.041962 4.154 173.518433 0.523 173.521362 0.677 178.068558 32.375999 207.047516 8.163 216.122437 0.44 224.074097 3.351 280.082642 40.397999 308.077362 1.149 430.11438 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010139497 PEPMASS=430.114 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=MCE-DRUG NAME=Zofenopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 INCHIAUX=IAIDUHCBNLFXEF-MNEFBYGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139497 SCANS=9773 46.994858 0.496 51.022793 1.166 53.038376 1.055 68.049179 37.686001 68.053505 0.937 68.055595 0.738 69.056953 0.444 74.023598 0.519 75.026024 2.679 77.038338 3.312 95.048859 20.525999 105.033241 100.0 105.04567 3.177 105.050415 0.863 128.061905 0.785 135.026047 0.776 161.042007 4.154 173.522095 0.677 178.06871 7.682 END IONS BEGIN IONS TITLE=CCMSLIB00010139498 PEPMASS=430.114 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=MCE-DRUG NAME=Zofenopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 INCHIAUX=IAIDUHCBNLFXEF-MNEFBYGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139498 SCANS=9774 105.033463 100.0 161.042023 3.355 173.520569 1.099 178.068604 25.386999 207.047546 14.535 224.074142 5.966 280.082703 71.931 308.077362 2.046 430.11438 1.352 END IONS BEGIN IONS TITLE=CCMSLIB00010139499 PEPMASS=430.114 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=MCE-DRUG NAME=Zofenopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 INCHIAUX=IAIDUHCBNLFXEF-MNEFBYGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139499 SCANS=9775 68.0495 1.12 95.049103 0.682 105.033386 100.0 105.039909 1.546 105.046028 0.789 105.050209 0.882 149.714615 0.562 161.041885 5.082 173.518433 0.66 178.068512 40.847 207.047455 5.433 216.122437 0.556 224.074051 3.338 280.082581 34.790001 END IONS BEGIN IONS TITLE=CCMSLIB00010139500 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139500 SCANS=9776 42.033882 1.334 51.022942 8.721 53.038597 1.489 65.038544 5.154 66.046356 3.783 77.038521 13.777 78.046379 0.471 79.054169 1.13 80.049423 1.122 91.054161 4.066 92.049454 1.583 93.057236 22.214001 93.069824 3.846 94.065079 4.193 95.04908 15.432 102.046318 0.938 103.054169 23.471001 104.049355 0.483 105.044678 2.424 105.057243 0.63 110.059998 0.57 118.065056 3.776 119.072891 3.569 119.085487 0.582 120.07563 0.547 120.078194 0.413 120.080704 100.0 120.08287 0.957 120.085785 0.782 121.064789 1.169 121.083992 1.545 125.059631 0.511 128.049438 11.926 129.057236 0.995 132.080673 1.195 134.023621 0.424 135.031387 0.572 135.080368 0.513 146.060028 13.941 149.059647 1.469 149.107269 5.916 149.715027 2.638 149.717957 1.738 150.05484 5.011 152.070877 0.477 156.044296 63.896999 164.083191 3.471 165.091003 2.008 173.515518 1.265 173.521317 1.974 173.52298 2.166 173.526443 1.071 179.106659 4.573 180.065674 1.221 188.049469 0.557 190.013412 0.488 205.076172 0.486 206.044937 43.869999 291.076508 2.156 291.114136 1.027 313.191223 23.879999 319.071045 2.665 335.102783 52.521 647.288574 0.998 END IONS BEGIN IONS TITLE=CCMSLIB00010139501 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139501 SCANS=9777 91.054146 1.295 93.057121 1.818 93.069748 1.297 94.065132 1.371 95.049095 1.798 103.054276 4.838 120.08062 54.931 121.083961 2.418 128.049438 18.664 146.060028 21.816999 149.107269 3.051 149.715256 1.523 150.05484 7.843 156.044296 100.0 164.083008 2.179 165.090973 3.142 173.515518 1.979 173.521317 3.09 179.10675 4.018 206.044937 68.656998 291.076508 3.374 291.114136 1.608 313.191437 37.372002 319.070648 3.134 335.10321 80.074997 647.288574 1.561 END IONS BEGIN IONS TITLE=CCMSLIB00010139502 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139502 SCANS=9778 91.054146 1.295 93.057121 1.818 93.069748 1.297 94.065132 1.371 95.049095 1.798 103.054276 4.838 120.080757 53.383999 121.083961 2.418 128.049438 18.664 146.060028 21.816999 149.107498 1.297 150.05484 7.843 156.044296 100.0 164.083008 2.179 165.090942 3.142 173.515625 1.326 179.106857 1.266 206.044952 68.656998 291.076508 3.374 291.114136 1.608 319.070648 3.134 335.102478 16.384001 END IONS BEGIN IONS TITLE=CCMSLIB00010139503 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139503 SCANS=9779 120.080574 68.598999 149.107162 3.81 156.04393 2.573 165.091003 3.087 173.521317 3.859 179.10672 5.018 206.04425 1.757 313.191895 40.887001 335.103546 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139504 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139504 SCANS=9780 120.079849 15.566 149.715256 4.076 173.515457 5.297 313.19101 100.0 335.102356 49.254002 647.288574 4.177 END IONS BEGIN IONS TITLE=CCMSLIB00010139505 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139505 SCANS=9781 41.038635 1.516 42.033867 0.353 43.017914 3.779 43.054283 1.317 44.049484 0.446 45.033539 1.687 46.994953 0.636 50.015182 0.632 51.022999 7.397 53.038647 1.071 55.017746 0.694 56.049461 20.923 56.054226 0.391 58.065063 3.034 60.080639 0.479 62.015091 0.208 62.018349 1.999 63.022953 2.179 65.038605 16.639999 66.046425 0.462 72.08065 20.162001 74.015152 0.287 74.059921 20.424 74.064621 0.483 75.022942 0.247 76.030746 0.653 77.038597 11.238 78.046425 1.147 79.0541 2.931 84.080589 0.626 86.096329 0.577 89.038605 1.173 91.054245 36.873001 91.05677 0.411 93.069878 6.823 94.041351 0.972 95.049164 12.154 98.096367 14.996 100.111816 0.768 102.046425 2.203 103.054222 14.901 105.044769 1.694 105.069756 7.273 107.049194 0.616 115.054276 16.183001 115.056732 0.215 116.062096 6.458 116.10701 30.392 116.109154 0.204 117.069916 0.845 118.041412 0.216 119.085617 0.655 121.064819 25.055 121.067039 0.299 126.04641 0.587 128.062103 3.119 129.069885 3.577 131.04921 1.39 131.085602 7.168 133.064804 6.612 135.080185 0.77 141.069946 2.912 143.049164 0.272 143.073044 0.297 144.057037 18.702 144.059662 0.303 145.06488 0.71 147.080673 0.975 148.075714 1.461 149.701508 0.269 149.708511 0.425 149.712585 0.202 149.715744 0.811 149.718674 0.331 149.722855 0.567 149.729294 0.277 151.075104 0.659 157.064896 0.493 158.096664 0.583 159.072845 0.327 159.080551 52.130001 159.088287 0.356 161.096527 0.603 163.086624 0.893 163.111542 0.619 165.091354 2.819 169.076279 0.295 173.517197 0.417 173.523621 0.502 173.526352 0.286 173.532806 0.392 176.107376 3.683 177.091446 1.96 179.107773 0.564 191.106873 18.896 194.117981 2.105 207.961014 1.13 218.154373 2.962 226.144302 3.547 250.181061 1.453 268.12323 0.625 268.139191 0.526 268.191376 100.0 268.258423 0.661 END IONS BEGIN IONS TITLE=CCMSLIB00010139506 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139506 SCANS=9782 41.038567 1.516 42.033829 0.353 43.017815 1.486 43.054207 1.317 44.049465 0.446 45.033459 0.649 46.994953 0.636 55.017654 0.694 56.049389 20.923 56.054226 0.391 58.065041 3.034 60.080639 0.479 62.018322 1.999 72.080643 20.162001 74.059883 20.424 74.064621 0.483 77.038445 0.664 79.05407 2.931 84.080589 0.626 86.096329 0.577 91.054092 5.597 93.069717 1.547 95.049004 1.49 98.096336 14.996 100.111816 0.768 103.054115 7.775 105.06974 7.273 115.054123 1.194 116.061867 0.905 116.106956 21.771999 117.069931 0.623 119.085617 0.655 121.064751 9.372 129.069641 1.111 131.049225 0.52 131.085541 1.569 133.064789 6.612 135.080185 0.77 141.069916 0.744 144.05687 1.204 147.080673 0.975 148.075714 1.461 151.075104 0.659 159.080612 10.455 161.096527 0.603 163.086624 0.893 163.111542 0.619 165.091354 2.819 173.517197 0.417 173.532806 0.392 176.107376 3.683 177.091446 1.96 179.107773 0.564 191.106918 9.368 194.117981 2.105 207.961014 1.13 218.154373 2.962 226.144302 3.547 250.181061 1.453 268.12323 0.625 268.139191 0.526 268.191376 100.0 268.258423 0.661 END IONS BEGIN IONS TITLE=CCMSLIB00010139507 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139507 SCANS=9783 41.038567 7.248 42.033829 1.687 43.017815 7.104 43.054207 6.293 44.049461 1.79 45.033459 3.101 46.994953 3.039 55.017654 3.315 56.049381 100.0 56.054226 1.869 58.065022 14.502 62.018322 9.554 72.080589 29.694 74.05986 55.382 77.038445 3.172 79.05407 14.011 84.080589 2.991 91.054092 26.75 93.069717 7.391 95.049004 7.124 98.096397 8.151 100.111816 3.669 103.054115 37.158001 105.069756 34.762001 115.054123 5.707 116.061867 4.324 116.107018 9.538 117.069931 2.978 119.085617 3.13 121.064735 37.751999 129.069641 5.312 131.049225 2.487 131.085526 7.33 133.064758 31.601 135.080185 3.679 141.069916 3.554 144.056931 5.756 147.080612 2.373 148.075668 6.982 151.075104 3.148 159.08075 6.651 163.086624 4.266 173.517197 1.995 173.532806 1.873 END IONS BEGIN IONS TITLE=CCMSLIB00010139508 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139508 SCANS=9784 43.017811 3.611 44.049469 2.05 56.049358 42.893002 58.064987 11.27 60.080639 2.202 62.018322 8.932 72.080574 92.605003 74.05983 93.807999 74.064621 2.22 86.096184 2.651 98.096245 68.875999 105.069504 2.174 116.106857 100.0 121.064705 43.044998 131.085556 7.205 133.064758 28.691999 144.056702 2.118 147.080444 4.479 148.075775 5.979 159.080551 48.018002 161.096527 2.769 163.111542 2.844 165.091293 12.949 176.107178 16.917 177.091324 9.002 179.107773 2.589 191.106903 43.027 194.117828 8.114 207.960022 1.971 218.154373 8.533 226.144394 10.372 250.180725 2.301 268.191589 91.497002 END IONS BEGIN IONS TITLE=CCMSLIB00010139509 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139509 SCANS=9785 56.049545 2.571 58.06525 0.95 62.018326 0.957 72.080803 10.721 74.060066 8.166 86.096489 0.519 98.096481 8.383 116.107079 17.371 121.064896 3.685 133.065048 1.57 147.081192 0.494 159.08075 4.205 165.091476 1.243 176.107635 2.66 177.091614 1.348 191.106934 8.613 194.118118 2.105 207.96138 1.13 218.154373 2.962 226.144241 3.547 250.181168 1.453 268.12323 0.625 268.139191 0.526 268.191345 100.0 268.258423 0.661 END IONS BEGIN IONS TITLE=CCMSLIB00010139510 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139510 SCANS=9786 41.038551 7.248 42.033829 1.687 43.017815 7.104 43.054173 6.293 44.049461 1.79 45.033459 3.101 55.017654 3.315 56.04937 100.0 56.054226 1.869 58.064999 14.502 62.018314 3.135 72.080574 29.694 74.059845 55.382 77.038445 3.172 79.054062 14.011 84.080589 2.991 91.054085 26.75 93.069633 7.391 95.048935 7.124 98.096359 8.151 100.111816 3.669 103.054092 37.158001 105.069748 34.762001 115.054123 5.707 116.061867 4.324 116.106979 9.538 117.069931 2.978 119.085617 3.13 121.06472 37.751999 129.069641 5.312 131.049225 2.487 131.085526 7.33 133.064743 31.601 135.080185 3.679 141.069916 3.554 144.056931 5.756 147.080612 2.373 148.075668 6.982 151.075104 3.148 159.080719 6.651 163.086624 4.266 173.517197 1.995 173.532806 1.873 END IONS BEGIN IONS TITLE=CCMSLIB00010139511 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139511 SCANS=9787 43.017811 3.611 44.049469 2.05 56.049355 42.893002 58.064991 11.27 60.080639 2.202 62.018299 3.624 72.080574 92.605003 74.059822 93.807999 74.064621 2.22 86.096184 2.651 98.09623 68.875999 105.069504 2.174 116.106842 100.0 121.06469 43.044998 131.085556 7.205 133.064743 28.691999 144.056702 2.118 147.080444 4.479 148.075775 5.979 159.080521 48.018002 161.096527 2.769 163.111542 2.844 165.091339 12.949 176.107193 16.917 177.091202 9.002 179.107773 2.589 191.106888 43.027 194.117828 8.114 218.154465 8.533 226.14444 10.372 250.180725 2.301 268.191559 91.497002 END IONS BEGIN IONS TITLE=CCMSLIB00010139512 PEPMASS=268.191 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=MCE-DRUG NAME=metoprolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 INCHIAUX=IUBSYMUCCVWXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139512 SCANS=9788 56.049599 2.571 58.06525 0.95 62.018574 0.451 72.080856 10.721 74.06012 8.166 86.096489 0.519 98.096542 8.383 116.107162 17.371 121.064995 3.685 133.065048 1.57 147.081192 0.494 159.080887 4.205 165.091476 1.243 176.10759 2.66 177.091614 1.348 191.106995 8.613 194.118118 2.105 207.962158 0.54 218.154449 2.962 226.144333 3.547 250.181168 1.453 268.12323 0.625 268.139191 0.526 268.191345 100.0 268.258423 0.661 END IONS BEGIN IONS TITLE=CCMSLIB00010139513 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=luteolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139513 SCANS=9789 41.038662 5.729 43.017811 5.956 51.023006 2.71 55.017895 3.889 63.022968 18.247999 67.017792 9.96 68.997055 14.912 69.033493 13.963 77.038567 2.018 79.017868 1.631 79.020775 1.475 79.054077 1.702 81.033524 0.677 83.012764 2.459 87.022957 7.127 89.038582 36.908001 89.906319 0.776 95.049171 1.521 97.02845 3.663 99.022972 0.68 107.049164 1.941 111.007721 0.817 115.01786 1.025 115.054276 2.087 117.033516 7.012 125.023376 1.261 126.046455 0.999 129.018219 1.332 135.044128 35.317001 137.023407 4.565 139.054306 4.699 143.012878 0.808 149.715286 2.635 149.717514 1.16 153.018356 100.0 153.025604 0.682 153.0336 0.898 157.064972 1.317 161.023453 15.933 161.034637 0.787 171.02916 6.695 171.044388 2.573 173.523041 1.278 173.525421 1.178 179.034149 1.608 185.060333 1.496 213.055801 1.768 241.05101 3.566 287.055511 74.111 END IONS BEGIN IONS TITLE=CCMSLIB00010139514 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=luteolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139514 SCANS=9790 43.017761 8.037 67.01767 12.868 68.99691 11.711 79.020775 1.99 79.05394 2.297 89.038406 7.235 107.049171 2.185 117.033424 6.375 129.018219 1.798 135.044144 23.608999 137.023407 6.16 149.714661 3.555 153.018372 49.712002 157.064972 1.778 161.023651 6.563 171.029205 9.034 173.523026 1.724 179.034149 2.169 185.060333 2.019 213.055801 2.386 241.05101 4.812 287.055511 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139515 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=luteolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139515 SCANS=9791 43.017761 16.167 67.01767 25.884001 68.99691 23.558001 79.05394 4.62 89.038406 14.553 107.049171 4.396 117.033424 12.823 129.018219 3.617 135.044144 47.490002 137.023407 12.39 153.018372 100.0 157.064972 3.576 161.023651 13.201 171.029205 18.173 173.523026 3.468 179.034149 4.363 185.060333 4.061 213.055801 4.799 241.05101 9.68 287.056824 26.643 END IONS BEGIN IONS TITLE=CCMSLIB00010139516 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=luteolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139516 SCANS=9792 79.020775 1.99 149.714661 3.555 287.055328 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139517 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=luteolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139517 SCANS=9793 43.017754 15.186 67.017662 25.884001 68.996895 23.558001 79.053871 3.74 89.038361 14.553 107.049118 4.396 117.033432 12.823 135.044128 47.490002 137.023331 11.902 153.018341 100.0 157.06488 3.576 161.023636 13.201 171.029236 16.724001 173.523026 3.468 179.034302 4.103 185.060486 4.061 213.055557 4.799 241.050919 9.68 287.056641 25.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010139518 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139518 SCANS=9794 41.038673 0.505 42.033932 0.639 43.017853 1.609 51.022999 3.191 52.0308 0.497 53.038654 11.083 54.033894 0.517 55.017891 2.319 55.054283 0.673 57.033424 1.03 63.022949 0.353 65.038605 12.692 66.046425 1.051 67.041573 6.038 67.054214 1.39 68.049469 7.155 69.057182 0.607 77.038605 2.716 78.033844 3.454 78.046432 0.699 79.041672 0.935 79.054214 2.103 80.049469 9.63 81.057281 0.761 81.069824 0.637 82.065056 1.804 86.059929 0.708 87.043991 0.483 89.038605 0.228 90.046394 0.256 91.054245 5.669 92.0495 4.796 92.062012 0.611 93.05732 2.992 93.069893 3.334 94.065109 16.475 94.072227 0.405 94.077156 0.625 95.049179 5.573 95.072868 9.45 95.085579 0.676 96.044426 4.704 96.080757 2.864 99.044098 0.463 102.046486 0.206 103.054253 2.474 104.049522 1.284 105.044769 0.843 105.057358 1.5 105.069885 1.59 106.06517 2.845 107.072983 0.88 108.080788 2.243 109.065025 0.395 109.088448 0.419 110.060089 10.424 110.096199 0.698 117.057297 0.407 118.065208 3.263 119.073029 0.57 120.075752 0.588 120.080833 100.0 120.083237 1.707 120.086334 0.794 121.088646 36.294998 121.090897 0.344 121.093712 0.362 121.0979 0.498 122.096458 6.098 123.104668 0.325 130.065216 0.263 136.076111 0.587 136.112183 0.356 138.091476 5.727 139.099365 1.839 140.106995 1.388 146.096603 0.409 148.112869 0.318 149.715256 0.918 149.717834 0.49 150.091339 0.248 153.07843 0.389 156.102188 1.91 164.107361 5.707 166.085678 0.284 173.51944 0.417 173.521713 0.305 173.52475 0.544 173.529892 0.413 180.102219 0.517 182.117981 0.717 184.09726 1.606 192.101883 0.603 194.117859 17.615 195.125793 1.757 210.113022 1.249 212.128464 0.517 228.123962 0.553 236.128418 0.21 237.136581 7.76 238.144348 3.407 252.122543 0.398 254.140305 0.351 280.155243 3.179 298.165771 1.008 326.16037 52.848999 END IONS BEGIN IONS TITLE=CCMSLIB00010139519 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139519 SCANS=9795 43.017853 3.045 53.03857 0.773 57.033424 1.949 67.041542 11.424 67.054138 2.63 68.049393 7.181 69.057182 1.148 79.054123 2.853 80.049339 8.23 81.057243 0.805 81.069794 1.206 82.065048 3.413 86.059929 1.34 87.043991 0.914 91.054192 3.295 92.061943 1.156 93.057213 3.603 93.069794 4.229 94.065063 29.750999 94.072227 0.767 94.077156 1.183 95.049088 1.895 95.072861 17.881001 96.080711 5.42 99.044098 0.876 103.054176 1.214 105.069756 0.9 106.065147 5.178 108.080788 4.244 109.065025 0.748 109.088448 0.792 110.059967 1.375 110.096199 1.322 118.065361 1.418 120.080818 71.461998 121.088646 65.943001 121.0979 0.943 122.096436 11.538 123.104942 0.614 136.076111 1.111 136.112183 0.673 138.091476 10.837 139.09938 3.48 140.106979 2.626 146.096603 0.775 148.112869 0.602 153.07843 0.735 156.102188 3.614 164.107361 10.8 166.085678 0.537 173.51944 0.789 173.525864 1.0 173.529892 0.782 180.102325 0.979 182.117981 1.356 184.097305 3.038 192.101883 1.141 194.118088 15.244 195.1259 3.325 210.113022 2.364 212.128464 0.978 228.123962 1.046 237.136642 14.684 238.144714 4.036 252.122543 0.753 254.140305 0.664 280.155243 6.015 298.165771 1.907 326.16037 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139520 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139520 SCANS=9796 43.017853 4.262 53.03857 1.081 57.033424 2.727 67.041519 15.986 67.054146 3.68 68.049362 10.049 69.057144 1.606 79.054085 3.992 80.049316 11.516 81.057243 1.126 81.069794 1.688 82.06501 4.776 86.059929 1.875 87.043991 1.279 91.054153 4.61 92.06179 1.618 93.057129 5.042 93.069778 5.918 94.065025 41.632 94.072289 1.073 94.076653 1.655 95.049088 2.652 95.072823 25.021999 96.080688 7.584 99.044098 1.226 103.053993 1.699 105.069756 1.26 106.065079 7.245 108.08075 5.939 109.065025 1.046 109.088448 1.109 110.05983 1.925 110.096199 1.849 118.065269 1.984 120.080795 100.0 121.088623 66.332001 121.097099 1.319 122.096405 16.146 136.076111 1.554 138.091461 15.165 139.099335 4.87 140.107101 3.675 146.096436 1.081 156.102081 5.057 164.107315 5.556 173.526611 1.212 173.529892 1.094 180.102325 1.37 182.117691 1.446 184.097107 4.199 194.118073 13.944 195.125916 1.786 237.137329 1.758 280.155304 1.167 326.161041 1.201 END IONS BEGIN IONS TITLE=CCMSLIB00010139521 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139521 SCANS=9797 120.080643 1.037 121.088234 1.153 173.519623 0.74 173.525208 1.0 237.13591 1.974 280.154388 1.089 326.160309 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139522 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139522 SCANS=9798 67.041603 5.165 67.054092 0.808 68.049492 2.874 69.057274 0.802 79.054298 0.896 80.049423 3.034 82.065147 1.977 91.054337 1.25 92.062172 1.148 93.057487 1.616 93.069839 2.616 94.065155 19.9 94.072151 0.879 94.077957 1.134 95.072906 17.083 96.080765 2.889 103.054535 0.945 106.0653 3.875 108.080872 3.448 110.06015 1.61 118.065605 0.827 120.080856 61.922001 121.088669 100.0 121.098808 1.27 122.096466 15.754 123.104942 0.931 136.076126 1.498 136.112183 1.021 138.091507 15.81 139.099472 3.596 140.106857 3.916 146.096786 1.175 148.112869 0.913 153.07843 1.115 156.102356 3.433 164.107391 16.377001 166.085678 0.814 173.519257 1.197 182.118195 2.057 184.097488 4.607 192.101883 1.731 194.118103 23.117001 195.1259 5.043 210.113022 3.585 212.128464 1.482 228.123962 1.586 237.136688 22.268 238.144714 6.12 252.122543 1.143 254.140305 1.007 280.155396 9.122 298.165771 2.892 326.160736 24.666 END IONS BEGIN IONS TITLE=CCMSLIB00010139523 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139523 SCANS=9799 43.017853 4.262 53.03857 1.081 57.033424 2.727 67.041527 15.986 67.054146 3.68 68.04937 10.049 69.057144 1.606 79.054085 3.992 80.049332 11.516 81.057243 1.126 81.069794 1.688 82.065002 4.776 86.059929 1.875 87.043991 1.279 91.054153 4.61 92.06179 1.618 93.057098 5.042 93.069817 5.918 94.065033 41.632 94.072289 1.073 94.076653 1.655 95.048988 2.652 95.07283 25.021999 96.080666 7.584 99.044098 1.226 103.053993 1.699 105.069756 1.26 106.065056 7.245 108.080795 5.939 109.065025 1.046 109.088448 1.109 110.05983 1.925 110.096199 1.849 118.065269 1.984 120.080811 100.0 121.088631 66.332001 121.097099 1.319 122.096413 16.146 136.076111 1.554 138.091446 15.165 139.099365 4.87 140.107208 3.675 146.096436 1.081 156.102158 5.057 164.107269 5.556 173.526611 1.212 180.102325 1.37 182.117691 1.446 184.097122 4.199 194.118073 13.944 195.125916 1.786 237.137329 1.758 280.155304 1.167 326.161041 1.201 END IONS BEGIN IONS TITLE=CCMSLIB00010139524 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139524 SCANS=9800 120.08046 1.037 121.088234 1.153 173.519623 0.74 237.13591 1.974 280.154388 1.089 326.160309 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139525 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=MCE-DRUG NAME=monocrotaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 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=3 SPECTRUMID=CCMSLIB00010139525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139525 SCANS=9801 67.041641 5.165 67.054092 0.808 68.049492 2.874 69.057274 0.802 79.054298 0.896 80.049423 3.034 82.065147 1.977 91.054337 1.25 92.062172 1.148 93.057487 1.616 93.069839 2.616 94.065186 19.9 94.072151 0.879 94.077957 1.134 95.072929 17.083 96.080765 2.889 103.054535 0.945 106.0653 3.875 108.080902 3.448 110.06015 1.61 118.065605 0.827 120.080894 61.922001 121.088699 100.0 122.096512 15.754 123.104942 0.931 136.076126 1.498 136.112183 1.021 138.091507 15.81 139.099472 3.596 140.106857 3.916 146.096786 1.175 148.112869 0.913 153.07843 1.115 156.102356 3.433 164.107422 16.377001 166.085678 0.814 182.118195 2.057 184.097427 4.607 192.101883 1.731 194.118103 23.117001 195.125809 5.043 210.113022 3.585 212.128464 1.482 228.123962 1.586 237.136734 22.268 238.144714 6.12 252.122543 1.143 254.140305 1.007 280.155365 9.122 298.165771 2.892 326.160736 24.666 END IONS BEGIN IONS TITLE=CCMSLIB00010139526 PEPMASS=384.076 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=MCE-DRUG NAME=felodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139526 SCANS=9802 42.033855 5.668 67.017769 25.264999 68.013145 2.752 68.996941 10.114 84.044235 10.558 85.028374 5.648 99.043983 22.594999 106.065125 4.926 107.073044 2.798 126.054893 4.78 133.052429 1.932 134.060135 6.692 139.05426 7.684 140.070679 7.638 142.050125 8.638 149.015182 2.287 149.705383 2.45 149.709106 5.253 149.711273 4.284 149.71373 8.552 149.716736 13.083 149.720764 4.0 149.727615 2.71 150.055115 5.266 151.06311 2.005 152.062164 5.134 153.069885 3.925 156.06575 5.854 160.007675 4.764 162.023346 8.846 163.054489 2.598 165.069977 3.7 166.086395 11.158 172.955917 16.708 172.967194 5.311 173.015442 7.375 173.519608 4.8 173.522827 6.243 173.525681 5.937 173.528625 5.019 174.023438 4.431 178.050262 6.92 178.065277 2.922 179.073273 5.601 180.08107 18.268 181.064941 2.336 181.089386 4.603 182.976547 6.415 189.01033 3.563 194.976532 2.743 195.020966 3.057 196.99234 1.996 198.023209 3.015 198.971222 5.511 200.026443 2.532 202.018372 10.115 207.068192 7.0 208.075989 4.59 208.992355 22.624001 210.07663 8.617 214.04216 17.195 215.02597 2.68 215.050247 19.358 222.971909 13.789 224.950851 1.897 232.992508 2.616 234.995346 6.598 236.987152 4.319 238.107834 5.983 239.997711 4.805 242.037399 29.145 243.045105 53.418999 244.053085 16.882999 250.018997 11.706 252.034134 4.075 254.081818 2.083 260.047577 4.869 262.01886 3.792 263.998352 7.186 266.051727 3.399 268.09726 4.13 270.032623 17.714001 277.005737 2.054 277.026672 3.173 278.014069 100.0 279.02179 3.053 280.02951 8.884 287.035309 7.321 288.043091 15.328 289.032898 9.06 302.058899 20.231001 306.009216 34.777 316.074371 4.302 324.019562 25.6 337.987274 3.615 338.035034 96.204002 338.078217 3.739 352.050629 64.524002 352.099213 3.645 356.028198 11.096 384.061615 8.995 END IONS BEGIN IONS TITLE=CCMSLIB00010139527 PEPMASS=384.076 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=MCE-DRUG NAME=felodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139527 SCANS=9803 42.033783 5.892 67.017693 26.261999 68.996941 10.513 84.044235 10.975 85.028374 5.871 99.043983 23.487 106.065056 5.12 126.054893 4.968 134.060135 6.956 140.070679 7.94 142.050125 8.979 149.709106 5.46 150.05513 5.474 156.06575 6.085 162.023346 9.195 166.086395 11.598 172.955963 17.367001 173.519608 4.989 173.528625 5.217 178.050262 7.193 180.081192 8.845 181.089386 4.785 195.020966 3.178 198.971222 5.728 202.0186 10.514 207.06813 7.276 208.992355 23.517 210.07663 8.957 214.042267 14.947 215.050461 20.122 222.972122 14.333 236.987 4.49 238.107834 6.219 239.997391 4.995 242.037506 30.295 243.045258 55.527 244.053146 17.549 250.019424 12.168 252.034134 4.235 260.047577 5.061 263.998352 7.47 266.051727 3.534 268.09726 4.293 270.032623 18.413 278.014618 49.480999 279.021851 3.174 280.02951 9.234 287.035309 7.61 288.043335 15.933 289.032898 9.418 302.058899 21.028999 306.00946 36.148998 316.074677 4.472 324.019897 26.610001 337.987274 3.758 338.035034 100.0 338.078217 3.887 352.050812 67.07 352.099213 3.789 356.028198 11.534 384.061615 9.35 END IONS BEGIN IONS TITLE=CCMSLIB00010139528 PEPMASS=384.076 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=MCE-DRUG NAME=felodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139528 SCANS=9804 42.033783 10.611 67.017693 47.294998 68.996941 18.933001 84.044197 19.764 85.028374 10.572 99.043983 42.298 106.065056 9.221 126.054893 8.948 134.060135 12.527 140.070892 14.299 150.05513 9.858 162.023346 16.559999 166.086594 20.888 172.955963 31.277 173.52919 8.44 178.050262 12.953 180.081192 15.93 181.089386 8.617 198.971222 10.316 202.0186 18.936001 207.06813 13.103 208.992493 42.352001 210.07663 16.131001 214.042267 26.917999 215.050461 36.238998 222.972107 25.813999 239.997391 8.995 242.037506 54.558998 243.045303 100.0 244.053192 31.604 250.01944 21.914 252.034271 7.627 260.047577 9.115 263.99823 13.453 268.09726 7.731 270.032623 33.160999 278.014771 89.111 287.035309 13.706 288.043365 28.693001 289.032898 16.961 302.058624 7.398 306.010529 14.139 324.019928 17.997999 END IONS BEGIN IONS TITLE=CCMSLIB00010139529 PEPMASS=384.076 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=MCE-DRUG NAME=felodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139529 SCANS=9805 84.044365 5.963 140.070374 9.592 142.050125 15.584 156.06575 10.562 166.085815 7.217 173.519608 8.659 195.020966 5.516 208.99231 37.949001 222.972183 8.347 236.987 7.793 238.10759 7.382 243.044785 10.895 244.053055 16.372999 250.019394 6.411 252.033997 7.025 263.998596 7.22 266.051727 6.133 278.014587 62.183998 279.021851 5.509 280.02951 16.028 288.043274 16.045 302.059082 36.5 306.009491 62.743 316.074677 7.762 324.019989 46.187 338.035522 100.0 338.078217 6.746 352.051727 53.067001 356.028198 20.018999 384.059082 5.37 END IONS BEGIN IONS TITLE=CCMSLIB00010139530 PEPMASS=384.076 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=MCE-DRUG NAME=felodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139530 SCANS=9806 149.709106 5.46 173.528107 5.217 208.992096 7.548 238.108002 6.219 278.014069 10.878 302.058502 6.884 306.00882 15.034 324.019409 5.073 337.987274 3.758 338.03476 100.0 352.050415 67.07 352.099213 3.789 384.062469 9.35 END IONS BEGIN IONS TITLE=CCMSLIB00010139531 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139531 SCANS=9807 45.118576 1.52 45.121155 2.25 63.022846 0.724 87.022842 1.55 91.053963 1.485 98.015083 0.58 99.022728 0.647 109.04451 3.619 111.022842 1.696 122.015007 2.327 123.022827 1.162 125.014977 2.6 128.061905 3.631 133.044769 0.836 134.014938 0.608 135.022873 1.71 141.069534 1.158 146.014938 1.989 147.022675 1.168 149.706375 0.458 149.710587 0.671 149.713135 1.823 149.715561 2.361 149.718979 1.689 149.721039 0.742 150.010254 8.718 150.046265 1.191 152.06189 3.948 153.069702 1.615 157.044617 1.673 158.014984 0.623 159.022888 0.679 160.068024 3.221 161.038422 1.825 163.054108 6.722 165.069733 0.6 166.065323 1.105 168.03688 0.799 168.056931 2.748 169.064651 2.83 170.015091 2.268 170.052536 2.266 171.022919 0.865 173.517792 1.333 173.521652 0.984 173.524078 1.765 173.526382 1.0 173.529144 1.41 174.046417 1.134 176.061951 0.835 177.057281 1.005 178.065018 2.403 179.073151 0.461 181.044708 1.71 181.064636 1.172 182.052628 2.939 183.060425 22.219999 185.038528 3.786 186.027695 0.529 186.046402 3.044 187.054184 16.368 188.043137 3.059 188.04924 1.158 188.062119 2.316 189.051437 1.415 189.069809 7.561 190.059296 1.321 190.064758 0.533 194.015045 1.399 195.022858 0.588 196.030579 0.8 196.075577 1.111 197.038406 1.021 198.046265 1.355 199.054199 0.73 200.06189 4.361 201.033508 1.942 201.050873 1.523 201.069824 1.694 202.046295 0.811 202.07756 7.619 203.066544 16.632 205.044998 0.504 208.055664 1.836 209.038498 1.603 210.046219 1.234 211.054153 7.866 212.049469 1.805 212.062088 2.979 213.057556 0.73 213.069794 36.869999 214.041763 1.097 214.046097 0.832 214.065048 4.997 214.077515 2.693 215.05455 2.995 215.085495 40.464001 216.062012 1.758 218.052261 0.621 219.044525 2.015 219.080505 0.631 220.030548 2.97 220.06813 0.49 221.038544 2.35 222.046371 12.321 223.054123 3.991 224.026932 1.949 224.061966 10.56 225.057159 0.598 225.069824 3.632 226.065018 0.695 226.077637 44.705002 227.072861 3.785 227.085449 15.36 228.062378 2.803 228.080597 1.34 228.093353 54.534 229.069733 1.569 229.101227 2.235 231.060364 0.644 233.038681 0.768 233.076157 1.798 234.045883 0.782 235.054092 2.042 235.060577 3.13 236.049454 0.792 236.062012 0.88 237.057404 0.649 237.069839 8.895 238.065048 12.052 238.077545 1.476 239.072876 4.095 239.085495 6.084 240.037109 0.724 240.080719 41.748001 241.088562 3.063 242.052444 1.739 242.096573 2.167 243.080368 1.107 244.068192 2.413 244.0755 0.56 246.083801 0.986 247.041428 0.645 248.099457 3.044 249.046585 1.202 249.05722 2.679 250.054092 1.977 250.064926 0.982 251.072769 3.423 252.080612 5.305 253.088409 23.087999 254.088287 0.561 254.096268 69.758003 255.060287 1.692 255.074661 0.896 255.080185 3.047 255.10408 47.632999 256.068146 0.806 256.087677 3.297 256.112091 3.16 257.022461 1.396 257.075897 4.238 258.071014 0.517 262.054169 0.689 262.065094 0.925 263.062073 8.929 263.072723 0.695 264.057312 0.755 264.080597 3.362 265.088287 0.867 270.029205 1.023 274.101257 0.994 275.049347 0.956 275.110901 4.309 277.066101 3.861 282.091858 0.982 283.067993 1.106 283.099792 5.322 284.087128 0.633 285.0961 1.28 288.057404 1.208 289.065948 1.568 290.073242 50.492001 291.056732 1.084 291.081177 5.289 292.090179 3.062 293.052612 1.249 300.056885 0.812 303.103668 0.942 304.092499 0.993 310.079865 1.258 318.068665 4.069 320.063324 2.047 326.055206 1.225 338.074341 10.409 340.071106 2.08 347.068451 6.532 360.076172 4.018 361.084076 3.791 406.081604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139532 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139532 SCANS=9808 45.118576 1.52 45.121155 2.25 91.053963 1.485 109.04451 3.619 125.014977 2.6 141.069534 1.158 150.010254 8.718 153.069611 1.615 160.068024 3.221 166.065323 1.105 168.056931 2.748 170.052536 0.935 173.517792 1.333 173.529144 1.41 178.064972 2.227 181.064636 1.172 183.060455 10.318 188.062653 0.923 189.051437 1.415 190.059296 1.321 201.033508 1.942 203.066528 12.49 214.041763 1.097 215.05455 2.995 215.085587 9.685 216.062012 1.758 219.044525 2.015 224.026932 1.949 228.063324 1.33 228.093475 11.164 235.060623 3.13 240.081039 6.712 242.096573 2.167 248.099457 3.044 249.04686 1.202 250.053909 1.977 254.096451 17.033001 255.074661 0.896 255.104324 19.084999 256.086639 1.262 256.113068 1.164 257.022461 1.396 263.062103 8.929 270.029205 1.023 274.101257 0.994 275.049194 0.956 275.110901 4.309 277.066101 3.861 282.091858 0.982 283.067993 1.106 283.099792 5.322 285.0961 1.28 289.066406 1.568 290.073608 32.495998 291.081848 3.104 292.090576 3.062 293.05249 1.249 303.103668 0.942 304.092499 0.993 310.079865 1.258 318.068665 4.069 320.063324 2.047 326.055206 1.225 338.074341 10.409 340.071106 2.08 347.068451 6.532 360.076172 4.018 361.084076 3.791 406.081604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139533 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139533 SCANS=9809 91.053963 4.569 109.04451 11.136 125.014977 8.0 141.069534 3.565 150.010254 26.827999 153.069611 4.97 160.068024 9.911 166.065323 3.399 168.056931 8.456 170.052536 2.877 173.517792 4.103 173.528671 3.75 178.064972 6.853 181.064636 3.607 183.060455 31.752001 188.062653 2.842 189.051437 4.356 190.059296 4.065 201.033508 5.977 203.066528 38.436001 214.041763 3.374 215.05455 9.216 215.085587 29.802999 216.062012 5.409 219.044525 6.202 224.026932 5.997 228.063324 4.091 228.093475 34.354 235.060623 9.631 240.081039 20.655001 242.096573 6.67 248.099457 9.368 249.04686 3.699 250.053909 6.082 254.096451 52.417 255.074661 2.757 255.104324 58.731998 256.086639 3.883 256.113068 3.583 257.022461 4.295 263.062103 27.476 270.029205 3.147 274.101257 3.059 275.049194 2.942 275.110901 13.259 277.066101 11.882 282.091858 3.021 283.067993 3.402 283.099792 16.378 285.0961 3.939 289.066406 4.826 290.073608 100.0 291.081848 9.551 292.090576 9.422 293.05249 3.844 303.103668 2.899 304.092499 3.057 310.079865 3.87 318.068665 12.522 320.063324 6.3 326.055206 3.77 338.074341 32.032001 340.071106 6.401 347.068451 20.101999 360.076172 12.365 361.084076 11.666 406.08316 9.25 END IONS BEGIN IONS TITLE=CCMSLIB00010139534 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139534 SCANS=9810 45.118576 1.52 45.121155 2.25 173.529541 1.41 406.081573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139535 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139535 SCANS=9811 91.053894 4.174 109.044495 11.136 125.015121 6.161 141.069824 2.913 150.010269 22.789 153.069565 4.397 160.068146 9.417 166.065323 3.399 168.057053 7.819 170.052536 2.877 173.528671 3.75 178.065048 6.853 183.060471 30.632999 188.062653 2.842 189.051605 2.954 190.059509 4.065 201.033707 4.01 203.066483 38.436001 214.042801 3.374 215.054718 7.914 215.085556 28.299 216.061859 4.896 219.044724 6.202 224.026703 5.433 228.063354 4.091 228.093552 33.462002 235.060425 9.631 240.0811 20.079 242.096619 6.67 248.099579 6.304 249.046219 3.308 250.053223 5.865 254.096451 47.351002 255.074661 2.757 255.10434 54.396 256.087189 3.883 256.11322 2.775 257.023071 2.764 263.062195 27.476 270.029205 3.147 274.101257 3.059 275.049194 2.942 275.110931 13.259 277.066193 11.882 282.091858 3.021 283.068542 3.402 283.099823 16.378 285.0961 3.939 289.066956 4.826 290.073639 100.0 291.082001 8.875 292.090576 9.422 293.052948 3.199 303.103668 2.899 304.092499 3.057 310.079865 3.87 318.069092 12.522 320.063507 6.3 326.055206 3.77 338.074219 32.032001 340.070496 6.401 347.068451 20.101999 360.076019 12.365 361.083923 10.639 406.082947 9.1 END IONS BEGIN IONS TITLE=CCMSLIB00010139536 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139536 SCANS=9812 42.033844 0.106 50.015129 0.216 51.022911 0.23 51.773033 0.255 53.038593 0.209 54.033798 0.667 55.054108 0.491 57.069733 0.204 60.983856 0.256 63.022846 0.418 67.054085 0.144 74.014999 0.585 75.022858 0.316 76.030655 0.491 77.038368 0.473 79.05394 1.122 80.049202 1.732 82.064919 0.128 83.085403 0.22 87.022842 0.677 87.994682 0.153 88.007187 0.114 89.002579 0.247 89.038467 0.239 90.010399 0.139 93.044563 0.155 93.057068 0.109 95.04895 1.519 96.044289 0.154 98.015022 0.884 99.02285 0.392 100.030701 0.297 102.010208 0.462 102.046288 0.17 105.044647 0.262 107.060196 0.099 108.080528 0.596 110.015022 0.314 111.02285 0.57 112.018219 0.107 113.038498 0.16 115.005417 0.236 115.054123 0.565 116.049408 0.199 117.057213 0.169 122.015022 0.325 123.022873 0.275 124.030632 0.236 125.038437 0.221 126.046288 0.445 127.054077 0.212 128.049316 0.432 128.061874 0.156 129.021194 0.755 129.044479 0.686 130.029007 0.15 130.039856 0.118 135.022934 0.162 135.091599 0.733 137.038483 0.241 138.046326 0.376 139.054123 0.616 140.049377 1.757 140.061966 0.198 141.021332 0.175 141.057098 0.16 141.069702 0.14 142.029129 3.542 142.042053 0.231 144.057251 0.373 145.064682 0.585 146.015381 0.1 146.059845 0.132 149.038574 0.389 149.704712 0.153 149.708069 0.16 149.711914 0.402 149.713898 0.639 149.716507 0.658 149.720764 0.233 149.723572 0.128 149.730713 0.161 150.046356 5.745 151.054123 0.896 152.049377 0.209 152.061905 9.397 153.057144 0.822 153.069672 4.384 154.064957 0.429 155.03685 0.381 155.060211 0.372 156.044556 0.549 159.068283 0.11 161.038452 0.449 162.046295 0.321 163.054108 4.294 164.049362 2.377 164.061935 1.8 165.044678 0.173 165.05719 0.695 165.069824 3.932 166.064957 0.651 166.077866 0.497 167.072876 1.435 168.057098 0.172 168.067993 0.222 169.064728 4.354 170.059982 0.526 171.068359 7.096 173.521774 0.274 173.524307 0.387 173.526306 0.19 174.046448 0.136 175.04158 0.17 176.061966 0.662 177.057281 2.149 177.069794 0.152 178.065048 4.706 178.077744 1.354 179.060303 0.94 179.072922 6.06 179.085358 0.163 180.080719 27.271999 180.085861 0.1 180.090088 0.159 181.076736 0.324 183.068253 0.333 184.063629 0.107 185.038589 0.984 186.033798 0.24 186.046371 0.659 187.041656 0.229 187.054184 1.855 188.049454 2.18 189.057266 1.265 189.069931 0.17 189.078979 1.009 190.045349 0.265 190.065063 19.910999 190.075027 0.124 191.060349 0.691 191.068283 0.108 191.07283 8.325 192.067978 5.097 192.080917 4.637 194.060028 0.437 195.091827 0.366 196.075592 3.172 197.038559 0.207 198.046356 0.736 199.041565 0.136 199.054047 0.205 200.061859 0.117 201.057343 0.221 204.080688 0.376 205.076019 13.27 205.099182 0.223 206.083817 17.773001 206.096558 0.268 207.046371 0.319 207.067673 0.252 207.07666 0.168 207.080078 0.679 207.082352 0.522 207.091644 100.0 207.100845 0.462 207.103134 0.697 207.106323 0.287 207.10965 0.118 208.075699 1.682 208.095154 0.3 209.083588 0.31 210.033768 0.272 211.041595 0.397 212.049454 2.747 213.057251 0.805 214.065125 6.149 215.060333 0.618 215.072998 0.198 216.06839 0.132 216.080887 0.612 217.075836 0.132 218.083801 0.494 219.091705 0.496 229.075821 0.117 231.091614 0.792 232.099533 0.666 233.107208 0.236 234.091232 0.106 235.09816 9.398 237.033844 0.288 238.064972 0.112 239.060303 1.506 240.068161 0.609 241.075989 4.211 242.083878 1.199 243.091721 0.586 250.041763 0.13 254.06044 0.651 256.086884 0.104 257.094727 0.682 258.102478 5.604 259.086395 3.565 259.110229 0.585 267.078522 0.142 280.08667 0.15 281.094818 1.574 282.102661 1.406 294.079529 0.65 294.102661 0.234 295.063141 0.308 295.110413 0.224 296.118164 0.109 297.113495 0.184 298.121277 0.775 299.128937 0.153 324.149536 1.378 341.175995 2.185 362.141876 1.003 377.152649 10.746 405.158966 12.377 423.169617 3.272 END IONS BEGIN IONS TITLE=CCMSLIB00010139537 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139537 SCANS=9813 55.054058 0.528 77.038155 0.648 79.053894 2.245 80.049141 3.467 83.085403 0.441 95.048775 1.906 102.010124 0.824 105.044624 0.451 108.08049 1.193 115.005318 0.473 129.021164 1.389 129.044464 1.372 135.091629 1.468 140.049271 1.736 142.029129 7.09 142.042053 0.462 144.057175 0.746 152.061905 3.657 153.069641 8.773 163.054214 1.365 165.069839 4.925 166.064651 0.762 166.077957 0.996 167.072906 2.872 169.064697 1.84 171.06839 11.867 173.524734 0.677 177.057495 0.638 178.064804 3.15 178.078018 2.709 179.072998 9.406 180.080765 54.580002 181.077515 0.649 183.069382 0.578 189.078979 2.019 190.045349 0.53 190.065048 16.110001 191.072739 3.071 192.067657 9.755 192.081131 9.281 194.060165 0.834 195.091827 0.733 196.075577 6.349 205.07605 20.601999 205.099182 0.446 206.083832 35.568001 206.097229 0.46 207.046371 0.638 207.091797 100.0 208.075806 3.366 214.065292 2.372 216.080963 1.225 219.091751 0.543 231.091522 0.793 235.09819 18.809 241.076096 2.402 242.084076 0.945 243.091736 1.173 258.102966 3.149 259.086517 1.38 281.095123 1.068 282.102997 0.787 294.079834 1.301 324.15036 0.796 341.176208 4.372 362.141876 2.007 377.152679 21.507 405.158966 24.77 423.169617 6.549 END IONS BEGIN IONS TITLE=CCMSLIB00010139538 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139538 SCANS=9814 55.054058 0.86 77.038155 1.056 79.053894 3.657 80.049141 5.647 83.085403 0.719 95.048775 3.105 102.010124 1.342 105.044624 0.734 108.08049 1.944 115.005318 0.77 129.021164 2.262 129.044464 2.235 135.091629 2.39 140.049271 2.828 142.029129 11.547 142.042053 0.752 144.057175 1.215 152.061905 5.955 153.069641 14.288 163.054214 2.223 165.069839 8.021 166.064651 1.24 166.077957 1.621 167.072906 4.678 169.064697 2.997 171.068253 19.327 173.524734 1.103 177.057495 1.039 178.064804 5.131 178.078232 4.412 179.072998 15.319 180.080765 88.892998 181.077515 1.057 190.045349 0.863 190.065048 26.237 191.072739 5.001 192.067657 15.887 192.081635 14.962 194.060165 1.358 196.075577 10.34 205.07605 33.555 205.099182 0.727 206.083832 57.929001 207.091705 100.0 208.075806 5.482 214.065292 3.864 216.080963 1.995 219.091751 0.884 231.091522 1.291 241.076096 3.912 242.084076 1.539 243.091736 1.911 258.103027 2.448 259.086517 2.247 281.095123 1.74 282.103088 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010139539 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139539 SCANS=9815 171.068375 9.92 178.077408 0.619 189.078857 2.452 192.080704 8.962 195.091782 0.708 207.091705 100.0 235.098007 16.256001 258.102783 2.679 294.079834 1.191 341.175964 5.586 362.141663 2.755 377.152466 29.525 405.158844 34.005001 423.169495 8.991 END IONS BEGIN IONS TITLE=CCMSLIB00010139540 PEPMASS=423.169 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=MCE-DRUG NAME=losartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139540 SCANS=9816 171.068558 10.838 178.077637 0.749 180.080856 0.489 183.069382 0.578 189.079086 2.019 192.080948 9.281 195.091873 0.733 206.097229 0.46 207.046371 0.638 207.091919 100.0 235.098297 18.809 258.103027 3.149 282.102966 0.787 294.079834 1.301 324.15036 0.796 341.176453 4.372 362.14209 1.996 377.153015 14.685 405.159332 8.214 423.170319 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010139556 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139556 SCANS=9832 41.038609 4.315 42.033836 0.555 43.054234 3.207 44.049446 4.25 51.022961 0.344 53.013435 0.117 54.010052 0.138 56.049423 13.339 57.03344 0.231 58.06509 0.159 63.022903 0.36 65.038544 3.401 68.049431 0.377 70.064987 4.244 71.085487 0.124 72.080574 27.025999 72.084549 0.553 72.087601 0.459 74.059875 2.796 79.054138 0.277 81.06974 1.144 86.059975 0.276 86.096397 0.188 89.038498 0.216 91.054131 12.627 91.056671 0.135 95.049042 0.109 98.09623 15.252 98.106995 0.249 102.046349 0.106 105.069679 1.18 107.049042 0.255 114.091087 0.736 115.054184 0.749 116.099144 0.166 116.102036 0.489 116.106796 100.0 116.109673 1.399 116.111717 1.046 116.115723 0.745 116.121292 0.96 116.125671 0.523 117.069717 0.372 129.069687 0.434 131.049118 0.324 133.064499 0.321 135.043869 0.27 149.70993 0.117 149.712891 0.281 149.716721 0.627 149.719482 0.268 149.723068 0.11 161.059601 0.954 173.51918 0.521 173.523758 0.595 173.525879 0.265 173.531494 0.242 176.143204 0.326 190.122543 0.124 209.096085 0.575 247.111862 0.129 265.122253 3.199 324.19574 4.846 342.108398 0.338 342.206329 51.417999 342.303253 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010139557 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139557 SCANS=9833 41.038528 2.91 42.03376 0.992 43.054153 3.476 44.049374 7.591 56.049324 23.826 57.033386 0.412 70.064865 7.581 72.080467 48.273998 72.085037 0.988 72.087601 0.819 74.059784 4.994 81.069611 1.057 91.053955 14.255 98.096031 27.243 98.106995 0.444 105.069557 2.108 114.090912 1.238 115.054306 0.644 116.106552 100.0 116.115685 1.331 116.121292 1.715 116.125671 0.934 117.069557 0.665 129.069382 0.51 131.04921 0.579 133.064346 0.574 161.05954 0.841 173.51918 0.93 173.523621 1.063 173.531494 0.433 176.143127 0.583 209.096039 0.815 265.122192 5.714 324.195709 8.656 342.108398 0.604 342.206329 91.844002 342.303253 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010139558 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139558 SCANS=9834 41.038528 6.028 42.03376 2.055 43.054153 7.201 44.049393 15.726 56.049343 49.355999 57.033386 0.853 70.064919 15.704 72.080544 100.0 72.084991 1.187 72.087807 1.697 74.059837 10.345 81.069611 2.189 91.054001 29.528999 98.09623 27.525999 105.069641 4.368 115.054306 1.333 116.106812 72.100998 116.11438 1.137 131.04921 1.199 173.518997 1.927 173.523666 2.202 END IONS BEGIN IONS TITLE=CCMSLIB00010139559 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139559 SCANS=9835 44.049271 1.374 56.049183 3.237 70.064713 2.805 72.08036 30.011999 72.085068 0.988 72.087326 0.638 74.059624 1.865 91.053795 4.068 98.095955 27.243 98.106995 0.444 105.069427 1.211 114.090912 1.238 116.106483 100.0 116.116226 1.331 116.121307 1.715 116.125671 0.934 117.069557 0.665 129.069382 0.51 133.064346 0.574 161.05954 0.841 173.519592 0.404 173.522202 0.462 176.143127 0.583 209.096039 0.815 265.122192 5.714 324.195709 6.206 342.206299 28.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010139560 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139560 SCANS=9836 72.08036 6.421 98.095963 9.307 116.106499 37.049999 116.121246 0.637 173.525009 0.469 173.531494 0.471 265.122223 2.796 324.19574 9.424 342.108398 0.658 342.20636 100.0 342.303253 0.675 END IONS BEGIN IONS TITLE=CCMSLIB00010139561 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139561 SCANS=9837 41.038532 6.028 42.033764 2.055 43.054165 7.201 44.049404 15.726 56.049362 49.355999 57.033386 0.853 70.064941 15.704 72.080566 100.0 72.08506 1.187 72.087845 1.697 74.05986 10.345 81.069702 2.189 91.054024 29.528999 98.09626 27.525999 105.069687 4.368 115.054306 1.333 116.10685 72.100998 116.11438 1.137 131.04921 1.199 173.518997 1.927 END IONS BEGIN IONS TITLE=CCMSLIB00010139562 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139562 SCANS=9838 44.049286 1.374 56.049202 3.237 70.064758 2.805 72.080399 30.011999 72.085121 0.988 72.087387 0.638 74.059662 1.865 91.053818 4.068 98.096016 27.243 98.106995 0.444 105.06945 1.211 114.090919 1.238 116.106544 100.0 116.116165 1.331 116.121353 1.715 116.125671 0.934 117.069397 0.665 129.069397 0.501 133.064346 0.574 161.059647 0.841 173.519592 0.404 176.143127 0.583 209.095901 0.815 265.122223 5.714 324.195831 6.206 342.206421 28.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010139563 PEPMASS=342.206 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=MCE-DRUG NAME=propafenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139563 SCANS=9839 72.080376 6.421 98.095985 9.307 116.106522 37.049999 116.121246 0.637 173.531494 0.471 265.122223 2.796 324.195892 9.424 342.108398 0.658 342.20639 100.0 342.303253 0.675 END IONS BEGIN IONS TITLE=CCMSLIB00010139564 PEPMASS=451.201 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=MCE-DRUG NAME=Acotiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139564 SCANS=9840 40.018242 0.329 42.033913 0.114 42.509712 0.122 43.017906 0.192 43.02914 10.456 44.049488 0.35 44.979397 23.544001 45.033543 9.523 46.99506 0.37 50.015156 0.083 51.022949 0.961 52.018261 0.074 52.030781 0.409 53.002216 0.337 53.038586 0.268 54.046425 0.393 55.029083 8.658 56.979355 52.605 56.981472 0.25 57.987217 0.077 58.995049 0.079 59.990265 0.582 62.005924 0.09 63.022919 0.305 64.030693 0.112 65.038551 0.21 67.017815 0.398 67.029045 0.371 67.054199 0.165 68.025612 0.095 68.036873 1.84 68.997063 0.918 69.033508 0.132 71.990204 21.712999 71.992683 0.223 74.005867 0.621 74.989891 0.917 75.001152 0.094 79.017792 1.015 80.025558 0.091 81.033447 1.319 81.974564 0.141 82.041046 1.161 82.982391 0.196 83.01268 0.083 83.987213 0.086 83.990227 27.457001 83.992699 0.327 86.096291 0.329 90.000771 0.824 92.025635 0.36 93.033424 0.075 95.012695 16.910999 95.015465 0.193 95.049072 0.136 97.064705 0.097 98.997238 0.072 99.001114 16.132999 99.004028 0.176 102.127609 0.225 107.012726 0.219 108.020546 0.175 109.028343 0.435 110.036179 8.809 110.039619 0.104 117.011688 0.122 123.007607 0.2 125.02327 0.114 125.059631 8.753 126.001648 0.102 126.006531 0.572 126.011993 100.0 126.014122 1.803 126.016777 0.852 126.019028 0.296 126.995995 13.857 126.998177 0.23 127.038902 0.093 128.14325 0.356 137.023315 1.099 138.031128 1.907 144.998962 0.133 145.006577 37.608002 145.009293 0.22 145.012741 0.297 149.714478 0.234 149.717148 0.287 153.054596 0.421 170.027206 0.149 170.029739 0.314 170.0383 54.587002 170.042847 0.163 170.046967 0.332 170.050446 0.313 173.519592 0.208 173.523621 0.26 173.52652 0.142 173.528168 0.207 181.049591 17.969 181.059036 0.104 229.112015 0.315 271.158997 8.273 350.080017 0.165 451.201965 1.2 END IONS BEGIN IONS TITLE=CCMSLIB00010139565 PEPMASS=451.201 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=MCE-DRUG NAME=Acotiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139565 SCANS=9841 102.127533 1.467 125.05957 1.001 126.011856 6.503 128.143188 1.421 145.00647 13.847 170.038208 100.0 170.050446 2.036 173.519592 1.357 173.524139 1.649 173.528732 1.346 181.049515 13.647 229.112137 2.051 271.159576 9.877 350.080017 1.077 451.201965 7.82 END IONS BEGIN IONS TITLE=CCMSLIB00010139566 PEPMASS=451.201 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=MCE-DRUG NAME=Acotiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139566 SCANS=9842 125.05957 1.001 126.011856 6.503 128.143021 1.421 145.006454 13.847 170.038162 100.0 170.050446 2.036 173.519592 1.357 181.049515 13.647 END IONS BEGIN IONS TITLE=CCMSLIB00010139567 PEPMASS=451.201 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=MCE-DRUG NAME=Acotiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139567 SCANS=9843 170.038162 45.389999 173.524139 16.931 271.159485 100.0 350.080017 11.061 451.201965 80.288002 END IONS BEGIN IONS TITLE=CCMSLIB00010139568 PEPMASS=451.201 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=MCE-DRUG NAME=Acotiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139568 SCANS=9844 102.127533 1.489 128.143387 1.32 145.006546 1.672 170.038269 100.0 173.528732 1.366 181.049515 8.356 229.112137 2.08 271.159637 10.021 END IONS BEGIN IONS TITLE=CCMSLIB00010139569 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139569 SCANS=9845 42.033913 0.421 45.033566 27.639 45.035744 0.255 46.011818 0.168 46.014336 0.125 48.984043 0.218 50.015179 0.064 51.022991 2.821 53.01012 0.187 53.013359 0.216 53.038639 0.431 62.015141 0.117 63.022961 2.492 64.030785 0.145 65.038605 2.641 66.046387 0.079 67.054268 0.092 72.983971 1.546 74.999619 0.357 75.022934 0.247 77.038589 2.074 86.999641 0.065 89.038605 8.216 89.041763 0.089 90.046432 3.988 91.054245 10.529 91.056847 0.131 92.062065 0.339 93.033524 0.222 94.041359 0.093 95.049164 5.719 96.984016 0.102 98.999641 4.897 99.001671 0.07 105.033524 5.25 105.044754 0.714 107.049194 0.071 109.064827 1.759 110.999657 0.159 111.026398 0.782 111.044083 0.125 112.007484 0.748 117.057335 1.091 119.06044 0.508 123.026329 0.196 125.009857 0.162 125.015297 28.347 125.01783 0.248 125.020653 0.181 125.024025 0.369 125.036819 0.213 125.042168 0.306 127.030945 0.405 129.010223 0.899 133.028503 1.515 138.037338 0.242 138.994614 3.664 139.005829 1.117 139.045074 0.475 140.002441 0.4 148.051987 1.046 149.710815 0.069 149.712631 0.105 149.715759 0.266 149.718704 0.126 149.720474 0.08 151.997559 0.159 152.019104 0.166 152.02626 28.240999 152.033524 0.237 154.041916 3.694 154.995926 0.516 155.00206 0.359 155.018433 0.211 155.025894 88.357002 155.033356 0.235 155.035431 0.079 155.049393 0.51 155.055756 0.68 155.064178 0.287 157.023071 0.827 158.013107 0.097 173.51709 0.13 173.523499 0.165 173.526367 0.137 183.021042 15.418 183.030518 0.084 184.013779 0.441 184.02269 0.329 184.042953 0.127 184.052689 76.699997 184.062195 0.126 184.091248 0.488 185.018631 0.181 201.031708 0.746 211.99968 0.569 212.047775 100.0 212.084839 0.477 212.095917 0.68 262.045898 0.351 322.067108 10.4 END IONS BEGIN IONS TITLE=CCMSLIB00010139570 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139570 SCANS=9846 45.033504 10.135 45.035744 0.255 46.011818 0.168 46.014336 0.125 53.01012 0.187 53.013359 0.216 65.038574 0.129 77.038651 0.257 91.054138 3.241 95.049057 0.828 105.033424 2.85 109.064774 1.759 111.026398 0.782 117.057182 0.261 119.06041 0.508 123.026329 0.196 125.015266 28.347 125.024025 0.369 125.036819 0.213 125.042168 0.306 127.030891 0.405 133.02858 0.171 138.037338 0.242 138.995102 0.311 139.045074 0.475 148.051971 1.046 151.997559 0.159 152.026306 26.055 154.041977 3.164 154.995926 0.516 155.00206 0.359 155.025894 88.357002 155.049393 0.51 155.055756 0.68 155.064178 0.287 157.023071 0.827 173.51709 0.13 173.523941 0.147 173.526932 0.137 183.021149 15.418 184.013779 0.441 184.02269 0.329 184.052734 76.699997 184.091248 0.488 185.018631 0.181 201.031723 0.746 211.99968 0.569 212.047775 100.0 212.084839 0.477 212.095917 0.68 262.045898 0.351 322.067108 10.4 END IONS BEGIN IONS TITLE=CCMSLIB00010139571 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139571 SCANS=9847 45.033474 11.471 45.035744 0.289 65.038574 0.146 77.038651 0.29 91.054138 3.668 95.049057 0.937 105.033424 3.226 109.064774 1.99 111.026352 0.841 117.057182 0.295 119.06041 0.574 123.026451 0.222 125.015259 32.082001 125.024025 0.417 125.036819 0.241 125.042686 0.132 127.030891 0.458 133.02858 0.193 138.037292 0.231 138.995102 0.352 139.044708 0.147 148.051971 1.184 151.997559 0.18 152.02626 29.488001 154.041962 3.581 154.995926 0.584 155.00206 0.406 155.025879 100.0 155.049393 0.577 155.055756 0.77 155.064178 0.325 157.023087 0.936 173.51709 0.147 183.021164 11.51 184.052811 8.517 212.047928 0.194 END IONS BEGIN IONS TITLE=CCMSLIB00010139572 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139572 SCANS=9848 45.034016 0.5 46.011818 0.219 46.014336 0.163 111.026512 1.02 123.026398 0.246 125.015541 1.225 125.042152 0.399 138.037552 0.316 139.045258 0.619 152.026382 19.378 154.042007 1.335 155.026062 9.273 157.023056 0.589 173.523941 0.191 183.021149 20.101999 184.013779 0.575 184.02269 0.429 184.052734 100.0 184.091522 0.637 185.018631 0.236 201.03183 0.973 211.999939 0.45 212.047821 74.953003 212.096207 0.502 262.045807 0.421 322.065796 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010139573 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139573 SCANS=9849 45.034233 0.142 53.01012 0.187 53.013359 0.216 111.026283 0.507 123.026039 0.13 125.015923 0.161 125.041977 0.286 138.03714 0.216 139.044937 0.331 152.026367 2.282 154.041931 0.19 155.026306 1.019 173.526932 0.137 183.021072 3.15 184.052704 30.365999 184.09053 0.183 201.031235 0.172 211.999527 0.569 212.04776 100.0 212.084839 0.477 212.095749 0.68 262.045959 0.351 322.06723 10.4 END IONS BEGIN IONS TITLE=CCMSLIB00010139574 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139574 SCANS=9850 45.033478 11.471 45.035744 0.289 45.037037 0.284 65.038574 0.146 77.038651 0.29 91.054138 3.668 95.049057 0.937 105.033424 3.226 109.064774 1.99 111.026352 0.841 117.057182 0.295 119.06041 0.574 123.026451 0.222 125.015259 32.082001 125.024025 0.417 125.036819 0.241 125.042686 0.132 127.030891 0.458 133.02858 0.193 138.037292 0.231 138.995102 0.352 139.044708 0.147 148.051971 1.184 151.997559 0.18 152.02626 29.488001 154.041977 3.581 154.995926 0.584 155.00206 0.406 155.025879 100.0 155.049393 0.577 155.055756 0.77 155.064178 0.325 157.023087 0.936 173.51709 0.147 183.021164 11.51 184.052811 8.517 212.047928 0.194 END IONS BEGIN IONS TITLE=CCMSLIB00010139575 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139575 SCANS=9851 45.034016 0.5 46.011818 0.219 46.014336 0.163 111.026512 1.02 123.026398 0.246 125.015541 1.225 125.042152 0.399 138.037552 0.316 139.045258 0.619 152.026398 19.378 154.042007 1.335 155.026077 9.273 157.023056 0.589 183.021164 20.101999 184.013779 0.575 184.02269 0.429 184.052734 100.0 184.091522 0.637 185.018631 0.236 201.03183 0.973 211.999939 0.45 212.047821 74.953003 212.096207 0.502 262.045807 0.421 322.065796 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010139576 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139576 SCANS=9852 45.034233 0.142 53.01012 0.187 53.013359 0.216 111.026283 0.507 123.026039 0.13 125.015923 0.161 125.041977 0.286 138.03714 0.216 139.044937 0.331 152.026367 2.282 154.041931 0.19 155.026306 1.019 173.527359 0.125 183.021088 3.15 184.052719 30.365999 184.09053 0.183 201.031235 0.172 211.999527 0.569 212.04776 100.0 212.084839 0.477 212.095749 0.68 262.045959 0.351 322.06723 10.4 END IONS BEGIN IONS TITLE=CCMSLIB00010139577 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139577 SCANS=9853 41.038677 2.776 42.03392 1.087 43.017918 0.796 44.979427 0.869 51.022999 1.002 52.01825 0.747 53.026093 0.355 54.033886 2.604 55.017887 1.36 57.033531 1.636 57.069958 1.637 57.786358 0.578 57.987209 2.69 62.969963 0.633 63.022953 0.73 65.038605 3.333 67.029091 0.572 67.05423 16.983 68.036926 0.601 68.0495 0.365 68.979347 8.857 69.044746 9.999 71.049118 2.894 77.038589 0.508 77.764748 0.306 79.029114 0.559 80.036919 0.533 81.044746 24.945 81.987183 6.994 83.049171 0.993 85.064804 1.83 92.979347 0.714 93.044907 0.369 94.040039 1.096 94.065178 1.099 95.049011 20.236 103.041672 0.543 104.049446 0.36 106.995003 0.351 107.047852 1.737 108.000778 0.303 108.002853 23.708 108.005135 0.32 108.055664 6.826 109.010696 4.412 110.018547 0.653 113.039764 1.2 113.05983 1.977 117.057358 0.323 120.003067 0.325 123.035347 0.885 126.066269 2.185 127.001289 1.028 127.02124 0.974 129.04483 0.5 131.060501 0.399 133.063629 0.304 134.058823 7.522 135.066559 1.689 136.021652 0.454 140.027832 0.628 140.049561 0.383 142.052643 1.463 143.060471 0.521 145.026062 0.828 146.005981 1.257 147.013779 0.712 148.021637 1.456 149.029465 0.743 149.707825 0.327 149.711456 0.5 149.713623 1.84 149.716141 2.203 149.719238 0.418 149.720612 0.494 149.724991 0.339 152.03096 1.634 155.060471 0.882 156.991898 0.963 157.999756 2.175 158.071365 0.319 168.05574 0.375 169.063965 0.307 170.071472 0.501 171.07933 0.453 173.017044 1.163 173.514297 0.568 173.519867 1.045 173.523834 1.374 173.525772 1.08 173.528824 1.095 174.024841 12.855 175.032669 7.634 180.05571 0.771 181.063553 0.643 182.071533 1.891 183.079376 2.273 184.087143 0.808 186.0186 0.581 186.033737 0.263 187.032745 0.447 188.049637 0.414 191.0513 0.336 192.056015 0.354 193.063782 0.75 197.016922 0.409 197.082382 1.241 198.024857 1.734 198.090179 2.886 201.035721 2.534 202.043564 1.844 203.007523 0.5 207.066727 0.727 208.074646 2.945 209.082504 8.72 210.090317 3.006 212.050339 0.273 214.043686 1.274 215.051529 2.963 216.009247 0.542 216.059326 1.126 218.024933 0.327 219.046234 0.414 219.066895 0.314 221.018387 0.449 222.006012 1.028 223.013885 1.323 224.028046 0.635 225.035904 3.447 226.043655 0.556 227.073181 0.496 239.073456 0.619 240.046799 0.353 241.054672 12.48 242.047821 0.71 242.050766 0.558 242.062424 90.011002 242.076874 0.457 243.020599 0.662 243.046371 0.683 243.079239 0.317 244.034302 0.557 247.01384 0.304 251.038986 3.987 254.07164 0.263 264.040314 0.489 270.031067 0.653 271.045197 3.97 274.025208 0.418 291.051636 6.044 294.030914 0.65 296.047119 0.761 310.049652 0.446 311.036438 0.694 311.040405 0.455 311.057709 100.0 311.074371 0.473 311.078674 0.647 312.041748 1.164 317.08548 0.472 318.093933 0.69 353.068054 0.639 363.091309 0.977 387.089478 3.185 405.09964 1.836 423.110535 4.187 441.120758 1.047 520.093445 20.907 END IONS BEGIN IONS TITLE=CCMSLIB00010139578 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139578 SCANS=9854 43.017902 0.849 55.017876 0.844 57.033531 1.745 57.069958 1.746 57.786358 0.616 65.038612 2.097 67.054214 18.108 69.044792 1.052 71.049118 3.085 81.044739 5.747 83.049171 1.059 85.064804 1.951 94.065178 1.172 95.049149 13.505 108.055679 3.517 113.05983 2.108 126.066299 1.651 134.05928 1.199 152.031448 0.692 173.514297 0.606 173.519592 1.114 173.523285 1.465 173.529236 1.168 174.024612 0.64 183.079544 0.723 184.086899 0.701 209.082596 2.293 210.090286 3.205 239.073975 0.66 241.055222 2.859 242.062531 95.972 243.021149 0.654 251.039047 4.251 271.045197 4.233 291.05191 6.431 294.030731 0.693 296.047119 0.811 311.057892 100.0 312.041748 1.241 318.093933 0.735 353.068054 0.682 363.091309 1.042 387.089478 3.396 405.09964 1.958 423.110535 4.464 441.120758 1.117 520.093445 22.291 END IONS BEGIN IONS TITLE=CCMSLIB00010139579 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139579 SCANS=9855 43.017902 0.884 55.017876 0.88 57.033504 1.818 57.069962 1.819 65.038605 2.185 67.05423 18.868 69.044792 1.096 71.049095 3.215 81.044739 5.988 83.049171 1.103 85.064781 1.762 94.065338 1.221 95.049179 12.014 108.05571 3.664 113.059731 1.416 126.066299 1.72 134.05928 1.249 152.031448 0.721 173.519119 0.673 173.528534 1.217 174.024612 0.667 183.079544 0.753 184.086899 0.73 209.082596 2.39 210.090286 3.339 239.073975 0.688 241.055222 2.979 242.062531 100.0 243.021149 0.682 251.039047 4.43 271.045105 4.41 291.051788 6.701 294.030731 0.722 296.047363 0.831 311.057861 58.592999 318.093933 0.766 387.08902 1.092 END IONS BEGIN IONS TITLE=CCMSLIB00010139580 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139580 SCANS=9856 57.786358 2.763 173.514297 2.717 173.530121 4.214 311.057922 2.773 520.093506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139581 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139581 SCANS=9857 57.033581 0.968 57.069954 1.133 65.038635 0.999 67.054184 9.663 71.049149 2.181 85.064827 1.951 94.064972 0.928 95.049126 13.505 108.055519 0.661 113.059891 2.108 173.519867 1.114 173.523285 1.465 242.0625 18.212999 251.039001 0.885 271.045441 1.315 291.052155 2.546 296.046906 0.811 311.057892 100.0 312.041748 1.241 353.068054 0.682 363.091309 1.042 387.0896 3.396 405.09964 1.958 423.110535 4.464 441.120758 1.117 520.09259 2.542 END IONS BEGIN IONS TITLE=CCMSLIB00010139582 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139582 SCANS=9858 43.017902 0.884 55.017876 0.88 57.033504 1.818 57.069962 1.819 65.038605 2.185 67.054222 18.868 69.044792 1.096 71.049095 3.215 81.044708 5.988 83.049171 1.103 85.064781 1.762 94.065338 1.221 95.049179 12.014 108.05571 3.664 113.059731 1.416 126.066299 1.72 134.05928 1.249 152.031448 0.721 173.519119 0.673 174.024612 0.667 183.079544 0.753 184.086899 0.73 209.082596 2.39 210.090332 3.339 239.073975 0.688 241.055222 2.979 242.062546 100.0 243.021149 0.682 251.039032 4.43 271.045258 4.41 291.051849 6.701 294.030731 0.722 296.047363 0.831 311.057892 58.592999 318.093933 0.766 387.08902 1.092 END IONS BEGIN IONS TITLE=CCMSLIB00010139584 PEPMASS=520.093 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=MCE-DRUG NAME=TAK-243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 INCHIAUX=KJDAGXLMHXUAGV-DGWLBADLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139584 SCANS=9860 57.033581 0.968 57.069954 1.133 65.038635 0.999 67.054222 9.663 71.049149 2.181 85.064827 1.951 94.064972 0.928 95.049187 13.505 108.055519 0.661 113.059891 2.108 173.523285 1.465 242.062576 18.212999 251.039001 0.885 271.045441 1.315 291.052155 2.546 296.046906 0.811 311.057953 100.0 312.041748 1.241 353.068054 0.682 363.091309 1.042 387.089691 3.396 405.09964 1.958 423.110413 4.464 441.120758 1.117 520.09259 2.542 END IONS BEGIN IONS TITLE=CCMSLIB00010139585 PEPMASS=488.231 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=MCE-DRUG NAME=Valemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1 INCHIAUX=SSDRNUPMYCFXGM-ZZHSESOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139585 SCANS=9861 41.038631 0.448 42.033871 1.272 44.049385 0.668 46.065048 2.47 51.022919 0.283 53.038563 1.115 54.033829 0.215 54.249325 0.325 65.038544 3.487 66.046341 1.827 67.041588 1.596 67.054085 1.732 68.0494 0.492 77.03849 0.241 78.033714 0.213 79.054054 3.452 80.04937 2.397 81.069756 1.267 82.065071 0.161 84.080544 1.292 91.054077 1.76 92.049393 2.038 93.057205 13.761 94.065002 0.233 95.049011 0.83 96.044281 0.258 105.044632 0.133 105.069588 0.561 106.065025 1.043 107.072838 2.035 107.085312 6.611 108.080658 12.736 108.093842 0.372 109.064644 0.367 109.100983 1.818 110.059914 1.296 123.103935 0.893 124.075462 7.132 124.111855 0.745 136.051224 0.538 136.069473 0.242 136.07547 100.0 136.081711 0.364 136.085266 1.881 136.09436 0.727 136.100113 0.747 136.107117 0.378 137.079422 0.271 149.709488 0.186 149.712433 0.503 149.714951 0.87 149.719391 0.58 149.723236 0.179 152.129028 0.303 152.14328 8.699 152.157959 0.255 157.005081 0.406 159.02037 0.33 168.138428 0.998 173.518417 0.43 173.523819 0.548 173.526199 0.383 173.531342 0.31 182.984253 0.135 185.000153 15.041 200.011917 0.341 209.000626 0.631 211.015411 0.402 226.027054 4.111 228.042709 2.218 238.026779 0.5 240.042252 0.343 291.079071 0.873 336.135986 1.31 353.162415 11.241 365.162292 0.604 488.23111 14.175 END IONS BEGIN IONS TITLE=CCMSLIB00010139586 PEPMASS=488.231 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=MCE-DRUG NAME=Valemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1 INCHIAUX=SSDRNUPMYCFXGM-ZZHSESOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139586 SCANS=9862 44.049385 0.668 46.065037 2.47 54.249325 0.325 65.038681 0.323 67.05397 1.509 79.053978 3.452 80.049301 0.842 81.069633 0.649 84.080544 1.292 91.054008 1.608 93.057098 3.456 95.048759 0.394 105.069588 0.561 106.064987 0.362 107.072456 0.272 107.085312 6.611 108.080582 10.827 108.093842 0.372 109.064644 0.367 109.100983 1.818 110.059769 0.244 123.103935 0.893 124.075409 7.132 124.111855 0.745 136.051224 0.538 136.075394 100.0 136.085266 1.881 136.09436 0.727 136.100113 0.747 136.107117 0.378 137.079422 0.271 152.129028 0.303 152.14328 8.699 152.157959 0.255 157.005081 0.406 159.02037 0.33 168.138428 0.998 173.518417 0.43 173.531342 0.31 185.000153 15.041 200.011917 0.341 209.000824 0.631 211.015411 0.402 226.027054 4.111 228.042709 2.218 291.079071 0.873 336.135986 1.31 353.162415 11.241 365.162292 0.604 488.23111 14.175 END IONS BEGIN IONS TITLE=CCMSLIB00010139587 PEPMASS=488.231 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=MCE-DRUG NAME=Valemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1 INCHIAUX=SSDRNUPMYCFXGM-ZZHSESOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139587 SCANS=9863 44.049385 0.668 46.065037 2.47 65.038681 0.323 67.05397 1.509 79.053978 3.452 80.049301 0.842 81.069633 0.649 84.080544 1.292 91.054008 1.608 93.057098 3.456 95.048759 0.394 105.069588 0.561 106.064987 0.362 107.072456 0.272 107.085312 6.611 108.080582 10.827 108.093842 0.372 109.064644 0.367 109.100983 1.818 110.059769 0.244 123.103935 0.893 124.075516 7.132 124.111855 0.745 136.051224 0.538 136.075546 100.0 136.084869 1.881 136.09436 0.727 136.100113 0.747 136.107117 0.378 137.079422 0.271 152.129028 0.303 152.14328 8.699 152.157959 0.255 157.005081 0.406 159.02037 0.33 168.138428 0.998 173.518417 0.43 185.000153 15.041 200.011917 0.341 209.000824 0.631 211.015411 0.402 226.027054 4.111 228.042709 2.218 291.079071 0.873 336.136871 0.729 END IONS BEGIN IONS TITLE=CCMSLIB00010139588 PEPMASS=488.231 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=MCE-DRUG NAME=Valemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1 INCHIAUX=SSDRNUPMYCFXGM-ZZHSESOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139588 SCANS=9864 54.249325 1.193 124.075401 5.649 136.075424 100.0 136.085663 1.629 173.531342 1.137 336.135895 1.945 353.162689 35.036999 365.162384 1.656 488.231323 52.023998 END IONS BEGIN IONS TITLE=CCMSLIB00010139589 PEPMASS=488.231 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=MCE-DRUG NAME=Valemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1 INCHIAUX=SSDRNUPMYCFXGM-ZZHSESOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139589 SCANS=9865 124.07515 5.254 136.075134 100.0 136.08609 1.161 336.135529 2.277 353.162201 19.546 365.162231 1.05 488.23056 10.33 END IONS BEGIN IONS TITLE=CCMSLIB00010139590 PEPMASS=521.101 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=MCE-DRUG NAME=BAY-2402234 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1 INCHIAUX=KNVJMHHAXCPZHF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139590 SCANS=9866 41.786522 1.653 41.788483 2.005 43.02919 0.624 51.004166 0.881 51.022915 1.364 56.049534 2.077 57.013474 1.221 68.013084 0.67 68.994652 0.469 69.008339 1.261 69.013451 0.71 71.016533 0.428 71.060387 1.486 75.022835 0.445 76.018112 8.194 77.019737 4.131 81.01339 1.661 83.029091 1.496 85.032227 1.014 86.060013 3.67 95.016609 2.096 96.024368 14.896 96.036926 0.593 97.0084 2.193 97.032211 0.443 103.02903 1.491 104.013184 0.553 105.013359 0.618 107.029137 4.396 108.024414 7.504 109.044708 1.138 112.039284 0.803 113.027161 1.665 114.034943 4.211 122.027382 0.55 122.040016 1.212 123.011467 4.894 123.024078 1.359 123.035271 18.783001 123.037956 0.428 123.047836 2.265 124.014008 0.528 124.019295 92.07 124.024689 0.752 125.019661 2.09 125.026955 0.44 126.014915 3.211 126.034866 0.555 131.024002 1.859 132.024246 1.232 133.044785 1.815 134.040039 1.044 134.052567 0.703 135.024094 7.523 135.035339 1.308 136.019379 5.676 141.022095 3.865 142.029785 0.667 144.001221 4.402 145.008942 6.699 145.025925 0.625 147.035141 0.47 149.034668 0.823 149.050964 1.001 149.696304 0.481 149.700058 0.584 149.70401 1.037 149.708252 1.409 149.71225 1.555 149.715027 2.935 149.718292 2.435 149.72081 0.876 149.722656 1.508 149.727081 0.98 149.731598 0.745 149.735352 0.474 149.738968 0.451 149.742615 0.468 149.746521 0.434 150.034897 2.149 151.006454 12.003 151.019073 0.535 151.030228 4.842 151.035324 0.583 151.042908 3.014 152.014282 12.952 152.030472 5.291 153.022034 0.496 153.045715 0.903 154.02977 0.69 160.020081 0.575 161.027069 1.905 161.039719 1.772 161.05098 0.967 162.047592 2.552 163.018936 4.537 163.030441 1.353 163.04277 0.516 164.014343 0.472 166.04126 0.94 169.017441 3.286 169.040665 1.043 170.041382 0.523 171.996735 0.875 172.036499 1.224 173.514664 0.878 173.52179 1.833 173.524567 1.961 173.52858 1.458 175.036438 0.526 176.038086 0.465 177.046066 0.57 178.029938 1.768 178.053772 2.749 179.025253 57.678001 179.037628 1.485 180.009369 1.277 180.025833 3.24 181.020966 4.408 182.033752 0.623 183.041748 1.569 189.034729 3.257 190.042236 1.022 190.053772 2.892 191.026215 6.521 191.030334 1.914 191.061523 0.726 193.040771 1.212 194.036209 0.702 195.022629 0.987 196.028122 1.636 198.019882 0.543 199.024017 0.543 200.031494 1.469 202.027344 0.927 203.031586 0.887 205.041229 1.553 207.036911 1.893 208.020889 7.478 209.036011 52.951 210.016098 0.742 211.032623 4.526 211.036697 1.705 218.042221 0.565 220.03833 9.886 222.030121 1.568 227.01889 1.397 227.044159 4.127 228.027176 1.567 229.0271 0.648 230.022598 4.285 231.042999 0.433 234.032242 1.035 235.031509 2.657 237.047318 0.59 239.042816 0.637 240.02681 0.577 241.0271 2.035 247.037704 0.882 248.033386 2.795 251.07048 2.074 252.041794 1.72 254.006042 0.451 255.037674 1.704 257.033295 7.425 257.053223 0.597 259.038025 1.368 262.062317 5.845 265.042145 4.201 267.037659 1.659 269.033569 0.526 275.044189 10.707 279.101685 2.73 280.073181 42.330002 282.048737 0.652 282.068451 0.444 287.04425 2.437 297.076172 1.407 305.054749 7.103 308.048309 0.69 310.043182 0.447 328.089905 0.564 330.049622 1.135 336.079132 1.554 358.080719 7.601 376.091431 100.0 521.100525 19.634001 521.189575 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010139591 PEPMASS=521.101 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=MCE-DRUG NAME=BAY-2402234 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1 INCHIAUX=KNVJMHHAXCPZHF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139591 SCANS=9867 41.786522 1.653 41.788795 2.005 56.049545 2.077 69.008385 0.902 71.060417 1.486 77.019768 4.131 86.060059 3.67 96.024406 1.913 107.029442 1.096 108.02475 0.919 109.044708 1.138 123.035408 2.478 124.019432 21.281 135.024323 2.769 136.019501 3.355 144.001221 4.402 145.008942 6.699 151.006546 11.023 151.030441 1.343 151.043152 1.626 152.014343 12.952 152.029373 1.009 161.039581 1.013 162.047775 2.552 163.018951 4.537 163.030762 0.97 169.017807 3.286 171.996735 0.875 172.035889 0.833 173.514664 0.878 173.52182 1.833 173.529022 1.458 178.053802 2.749 179.025421 57.678001 180.00946 1.277 180.026352 2.108 181.021103 4.408 183.041824 1.523 189.034866 2.9 190.053909 2.247 191.026566 6.521 193.040833 1.212 195.022629 0.987 196.028275 1.636 200.031326 1.469 205.041519 1.553 207.037354 1.807 208.021133 7.478 209.036179 52.951 211.033371 4.526 220.038483 9.886 222.030121 1.568 227.018814 1.397 227.044708 4.127 228.027344 1.567 230.023285 1.283 234.032242 1.035 235.03154 2.657 241.027069 2.035 248.033554 2.795 251.07077 2.074 252.041931 1.72 255.037735 1.704 257.033539 6.188 259.038208 1.249 262.062347 5.845 265.042175 4.201 267.037506 1.393 275.04425 10.707 279.101746 2.705 280.073303 42.330002 287.044342 2.372 297.076355 1.407 305.054962 7.103 336.079224 1.281 358.081177 2.485 376.091583 100.0 521.100525 19.634001 521.189575 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010139592 PEPMASS=521.101 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=MCE-DRUG NAME=BAY-2402234 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1 INCHIAUX=KNVJMHHAXCPZHF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139592 SCANS=9868 56.049545 3.6 69.008385 1.564 71.060417 2.576 77.019768 7.162 86.060059 6.362 96.024406 3.317 107.029442 1.901 108.02475 1.594 109.044708 1.973 123.035408 4.296 124.019432 36.896999 135.024323 4.801 136.019501 5.817 144.001221 7.632 145.008942 11.614 151.006546 19.112 151.030441 2.329 151.043152 2.819 152.014343 22.455 152.029373 1.749 161.039581 1.756 162.047775 4.425 163.018951 7.866 163.030762 1.682 169.017807 5.697 171.996735 1.517 172.035889 1.444 173.52182 3.177 178.053802 4.765 179.025421 100.0 180.00946 2.214 180.026352 3.655 181.021103 7.643 183.041824 2.64 189.034866 5.029 190.053909 3.895 191.026566 11.306 193.040833 2.101 195.022629 1.711 196.028275 2.836 200.031326 2.546 205.041519 2.693 207.037354 3.134 208.021133 12.965 209.036179 91.804001 211.033371 7.848 220.038483 17.141001 222.030121 2.718 227.018814 2.423 227.044708 7.155 228.027344 2.717 230.023285 2.224 234.032242 1.795 235.03154 4.607 241.027069 3.529 248.033554 4.845 251.07077 3.596 252.041931 2.983 255.037735 2.954 257.033539 10.729 259.038208 2.165 262.062347 10.135 265.042175 7.283 267.037506 2.415 275.04425 18.563999 279.101746 4.69 280.073425 73.390999 287.044342 4.113 297.076355 2.439 305.054962 12.315 336.079224 2.22 358.081177 4.308 376.091797 9.535 END IONS BEGIN IONS TITLE=CCMSLIB00010139593 PEPMASS=521.101 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=MCE-DRUG NAME=BAY-2402234 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1 INCHIAUX=KNVJMHHAXCPZHF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139593 SCANS=9869 41.786522 1.653 41.788795 2.005 173.514664 0.878 280.072693 9.148 376.091522 100.0 521.100037 8.106 END IONS BEGIN IONS TITLE=CCMSLIB00010139594 PEPMASS=521.101 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=MCE-DRUG NAME=BAY-2402234 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1 INCHIAUX=KNVJMHHAXCPZHF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139594 SCANS=9870 173.529022 5.622 376.091705 100.0 521.100769 75.709999 521.189575 3.777 END IONS BEGIN IONS TITLE=CCMSLIB00010139595 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139595 SCANS=9871 41.026066 0.162 41.038616 1.442 42.033867 6.941 51.022942 0.933 53.002213 0.4 53.038597 0.881 55.054276 0.209 56.01305 0.231 56.049465 0.698 57.02565 0.198 62.015091 0.227 63.022877 0.862 65.038521 4.689 66.046349 0.356 67.041603 0.459 67.054123 19.312 68.049416 0.426 69.033508 0.18 69.069824 0.245 74.01503 0.331 75.022865 0.72 76.03067 0.411 77.038506 0.668 78.046349 0.631 79.054092 1.975 80.049408 0.994 81.033478 0.233 81.057243 1.117 81.069672 1.357 86.014961 0.174 87.022896 0.456 88.030678 0.855 89.038513 0.905 90.046356 0.699 91.054192 0.528 92.049446 0.508 93.057236 3.029 94.065079 0.787 95.049019 12.832 96.044296 0.261 96.073921 0.272 96.080612 6.529 98.015068 0.24 99.022896 0.243 102.046364 0.856 103.054184 0.957 104.049454 0.163 105.044685 0.356 105.069801 0.793 106.065125 0.319 107.072899 0.538 108.080688 3.055 110.059982 0.277 113.038498 1.469 114.033791 0.312 114.046333 0.477 115.054184 6.002 116.049446 0.801 116.062019 0.38 117.057236 1.749 118.041306 0.214 118.065086 0.732 119.049042 0.206 120.044426 0.183 121.028336 0.253 124.075485 32.250999 124.084442 0.398 126.046333 1.277 127.054176 0.894 128.049408 0.384 128.061996 3.051 129.057281 0.469 129.069839 2.657 130.065079 3.155 130.077682 0.839 131.049072 0.619 131.072891 1.782 132.044357 0.166 132.056915 0.33 132.080734 0.262 133.052139 0.241 133.064697 0.872 134.059921 0.636 136.075607 13.272 139.054199 2.412 140.049438 3.66 141.057266 7.475 141.069824 0.225 142.065094 8.666 143.072983 0.518 144.044342 0.587 144.080719 0.735 145.052277 0.235 145.064743 0.643 146.060013 1.936 149.702179 0.221 149.709717 0.333 149.713333 0.557 149.716339 1.146 149.719223 0.396 149.724365 0.301 149.727524 0.17 149.7323 0.17 152.062057 0.179 152.143295 0.518 154.065079 7.047 155.060379 0.292 155.072876 1.579 156.080734 20.118999 157.088547 13.104 158.060028 1.804 159.067886 0.4 160.07576 0.335 161.047104 2.491 161.083344 0.552 162.054977 0.163 166.065155 0.365 167.073059 1.161 168.044479 0.978 168.080811 6.704 169.052292 3.23 169.088593 3.016 170.060074 8.122 170.096497 0.857 172.07576 0.372 173.083679 0.268 173.517792 0.587 173.521332 0.661 173.524033 0.801 173.526764 0.481 173.534546 0.332 174.091537 0.238 176.062164 0.465 182.060135 0.487 183.067963 3.18 184.07576 18.354 184.999741 0.684 185.047134 0.485 185.083542 25.289 185.093216 0.167 186.054962 6.419 186.091141 1.2 187.062775 0.266 188.070572 0.214 188.106842 0.175 196.039459 0.629 198.054794 0.624 198.091324 7.257 199.099075 0.789 200.06163 0.172 200.106995 19.531 201.057434 0.282 201.114609 0.291 203.073227 0.285 204.065613 0.232 204.080841 1.317 204.102142 0.603 206.096481 0.568 214.049927 2.488 214.086823 0.723 217.073456 0.5 218.117676 2.894 228.04248 0.169 228.048584 0.501 228.066162 0.195 228.080795 0.305 228.08844 0.779 228.091522 0.486 228.102051 100.0 228.11264 0.431 228.115219 0.536 231.089096 0.206 242.023529 0.28 242.044891 19.278 242.065384 0.469 252.065781 0.422 260.056091 0.564 264.101227 0.256 266.081635 1.068 280.097198 0.748 281.068451 1.24 285.050842 0.343 292.099854 0.463 294.07663 1.641 321.124115 0.47 322.107727 0.256 323.102234 0.414 336.087524 0.765 336.137238 0.433 337.082336 4.729 337.125732 0.293 353.162445 0.524 365.113373 4.368 488.230347 0.821 566.228271 10.277 566.331848 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010139596 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139596 SCANS=9872 65.038422 1.488 67.053963 11.088 79.05394 2.655 81.06955 2.419 95.048851 10.772 96.073921 0.485 96.080467 11.203 108.080421 0.719 124.075424 57.505001 124.084442 0.709 136.0755 10.926 142.065018 0.931 149.719818 0.706 152.143295 0.923 154.064911 0.964 156.080215 0.826 157.088394 2.726 168.080688 2.042 169.088486 1.411 170.05986 2.191 170.096527 1.398 173.517792 1.046 173.520859 1.179 173.534546 0.591 184.075607 4.225 184.999741 1.219 185.08345 9.694 186.054428 1.185 186.091141 2.139 198.054581 1.098 198.091141 2.336 199.098434 0.783 200.106903 30.173 201.114609 0.519 204.080673 0.736 204.102386 1.076 206.096283 1.014 214.049789 3.142 214.086823 1.29 218.117691 4.713 228.048584 0.893 228.102188 100.0 242.023529 0.499 242.044968 34.373001 242.065384 0.836 252.065781 0.752 260.056091 1.005 264.101227 0.456 266.081635 1.904 280.097198 1.333 281.068451 2.21 285.050842 0.612 292.099854 0.826 294.07663 2.926 321.124115 0.839 322.107727 0.456 323.102234 0.739 336.087524 1.364 336.137238 0.772 337.082428 8.431 337.125732 0.522 353.162445 0.934 365.113373 7.789 488.230347 1.464 566.228271 18.323999 566.331848 0.584 END IONS BEGIN IONS TITLE=CCMSLIB00010139597 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139597 SCANS=9873 65.038414 3.015 67.053963 22.473 79.053947 5.381 81.06958 4.904 95.048851 21.834 96.080444 22.707001 108.080421 1.457 124.075378 37.338001 136.075424 19.042999 142.065018 1.887 152.143448 1.871 154.064911 1.954 156.080215 1.674 157.088394 5.525 168.080688 4.14 169.088486 2.86 170.05986 4.441 170.096375 2.834 173.518356 1.905 173.521164 1.607 184.075607 8.563 184.999741 2.471 185.083435 19.648001 186.054428 2.402 186.091064 4.336 198.054581 2.227 198.091141 4.735 199.098434 1.587 200.106842 61.158001 204.080673 1.491 204.102386 2.18 206.096191 2.055 214.049789 6.368 214.086639 2.614 218.117737 9.552 228.10202 100.0 242.044785 69.670998 242.065384 1.694 252.065781 1.524 260.056091 2.038 266.081421 3.86 280.096893 2.702 281.068451 4.48 294.076263 5.931 323.100861 1.498 337.082031 9.119 END IONS BEGIN IONS TITLE=CCMSLIB00010139598 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139598 SCANS=9874 124.075447 5.309 136.075607 10.1 149.719818 3.54 173.517532 5.247 173.534546 2.965 228.102173 100.0 353.162445 4.683 365.112946 39.073002 488.230347 7.344 566.228271 91.919998 566.331848 2.93 END IONS BEGIN IONS TITLE=CCMSLIB00010139599 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139599 SCANS=9875 65.038429 0.593 67.05397 6.252 79.053902 0.763 81.069504 1.354 95.048851 7.035 96.073921 0.485 96.08049 10.778 124.075439 57.505001 124.084442 0.709 136.075531 10.926 152.143036 0.517 170.096817 0.788 173.517441 0.8 173.52066 1.179 185.083511 1.445 186.091293 1.104 200.107086 10.847 201.114609 0.519 206.096436 0.6 214.087189 0.625 218.117432 0.824 228.048584 0.893 228.10228 100.0 242.023529 0.499 242.045227 24.045 260.056091 0.882 264.101227 0.456 266.082031 1.042 280.097565 1.158 285.050842 0.612 292.099854 0.826 294.077209 1.855 321.124115 0.839 322.107727 0.456 323.10379 0.642 336.087524 1.364 336.137238 0.772 337.082672 8.431 337.125732 0.522 365.114105 4.475 END IONS BEGIN IONS TITLE=CCMSLIB00010139600 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139600 SCANS=9876 65.038414 3.015 67.05397 22.473 79.053947 5.381 81.06958 4.904 95.048866 21.834 96.080452 22.707001 108.080421 1.457 124.075386 37.338001 136.075424 19.042999 142.065018 1.887 152.143448 1.871 154.064911 1.954 156.080215 1.674 157.088394 5.525 168.080688 4.14 169.088486 2.86 170.05986 4.441 170.096375 2.834 173.521164 1.607 184.075592 8.563 184.999741 2.471 185.083435 19.648001 186.054428 2.402 186.091064 4.336 198.054581 2.227 198.091141 4.735 199.098434 1.587 200.106812 61.158001 204.080673 1.491 204.102386 2.18 206.096191 2.055 214.04982 6.368 214.086639 2.614 218.117676 9.552 228.10199 100.0 242.044724 69.670998 242.065384 1.694 252.065781 1.524 260.056091 2.038 266.081207 3.86 280.096893 2.702 281.068451 4.48 294.076263 5.931 323.100861 1.498 337.08197 9.119 END IONS BEGIN IONS TITLE=CCMSLIB00010139601 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139601 SCANS=9877 124.075447 5.309 136.075607 10.1 173.516525 4.485 173.534546 2.965 228.102142 100.0 353.162445 4.683 365.112946 39.073002 488.230347 7.344 566.22821 91.919998 566.331848 2.93 END IONS BEGIN IONS TITLE=CCMSLIB00010139602 PEPMASS=566.229 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=MCE-DRUG NAME=MK-4074 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)cc2c1c(C)cn2C1CC1 INCHI=InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40) INCHIAUX=WDBNGXLHMZSUEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139602 SCANS=9878 65.038429 0.593 67.054001 6.252 79.053902 0.763 81.069504 1.354 95.048897 7.035 96.073921 0.485 96.080521 10.778 124.075478 57.505001 124.084442 0.709 136.075531 10.926 152.143036 0.517 170.096817 0.788 173.517441 0.8 185.083511 1.445 186.091293 1.104 200.107071 10.847 201.114609 0.519 206.096436 0.6 214.087189 0.625 218.117859 0.824 228.048584 0.893 228.10231 100.0 242.023529 0.499 242.045319 24.045 260.056091 0.882 264.101227 0.456 266.082031 1.042 280.097565 1.158 285.050842 0.612 292.099854 0.826 294.077209 1.855 321.124115 0.839 322.107727 0.456 323.10379 0.642 336.087524 1.364 336.137238 0.772 337.082672 8.431 337.125732 0.522 365.114197 4.475 END IONS BEGIN IONS TITLE=CCMSLIB00010139603 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139603 SCANS=9879 45.11861 1.584 45.121143 2.191 91.054085 2.01 107.048927 1.098 109.044548 4.961 122.014755 1.455 125.015045 4.704 128.06163 3.015 133.044876 1.262 141.069962 1.806 146.014771 1.311 149.708939 1.981 149.710968 2.561 149.713882 3.486 149.717911 3.208 149.720428 2.721 149.722656 1.471 149.726837 1.515 150.01033 11.988 152.06189 3.519 153.069656 2.777 154.06517 0.962 157.044601 1.729 160.068024 5.147 161.038101 1.395 163.054184 8.972 166.06485 1.537 168.037201 2.15 168.05687 4.827 169.064346 1.387 170.015289 1.319 170.052734 2.005 173.076492 1.102 173.51619 1.169 173.519501 1.471 173.521622 1.691 173.524429 1.738 173.528381 1.599 178.065201 2.728 181.045029 2.971 181.064728 1.014 182.052917 4.35 183.060547 39.321999 185.038589 2.674 186.046524 2.315 187.054291 10.631 188.043884 6.561 188.062439 1.921 189.051453 1.551 189.069885 7.962 190.058929 2.773 198.046753 1.23 198.071762 1.156 200.062149 4.586 201.033875 2.559 201.051498 1.266 201.070404 1.382 202.077698 6.558 203.066772 17.677 206.016357 0.959 208.056015 1.577 209.038559 1.372 210.046432 1.359 211.054642 7.203 212.062317 2.423 213.07016 19.805 214.041855 1.495 214.066208 2.346 215.054398 3.678 215.085739 22.559 216.062073 2.153 219.044754 2.452 220.031281 1.859 221.038818 1.429 222.04689 6.731 223.054993 3.018 224.027542 3.051 224.062164 7.632 225.07019 4.438 226.077805 13.093 227.085251 5.051 228.062622 1.841 228.065582 1.06 228.093353 14.199 229.070053 1.18 229.100327 1.241 235.060654 4.584 237.070099 2.589 238.065659 1.497 239.085159 1.201 240.080826 10.078 241.08815 1.465 242.096695 3.266 247.091843 1.075 248.09967 3.523 249.046432 1.648 250.054764 3.619 251.072968 2.676 252.080536 4.527 253.088669 18.711 254.096466 51.587002 255.074936 1.165 255.104309 34.966 256.087219 1.987 256.112793 2.171 257.022797 0.914 257.076111 3.022 262.059998 1.151 263.062439 12.434 264.080719 2.854 270.029663 1.398 274.102661 1.034 275.04895 1.153 275.0784 1.091 275.110596 4.649 276.057556 0.958 277.066162 4.846 283.067993 1.471 283.099823 6.83 285.096222 1.479 289.066315 1.944 290.073608 38.497002 291.081573 3.591 292.09082 3.64 293.053558 1.817 310.079254 1.08 313.060638 1.09 318.068512 4.62 320.06369 1.97 321.071533 1.202 326.05304 0.972 327.063019 1.105 338.074463 11.626 340.070618 1.971 347.068481 6.447 360.076324 4.605 361.084045 4.046 406.081604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139604 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139604 SCANS=9880 45.11861 1.584 45.121143 2.191 91.054085 2.01 107.048927 1.098 109.044548 4.961 125.015045 4.704 141.069962 1.806 150.01033 11.988 153.069656 2.777 154.06517 0.962 160.068024 5.147 166.06485 1.537 168.05687 4.827 170.05275 2.005 173.076492 1.102 173.526016 1.498 178.065125 2.728 181.064728 1.014 183.060516 13.978 188.062088 1.05 189.051453 1.551 190.058929 2.773 198.071762 1.156 201.033875 2.559 203.066711 17.677 206.016357 0.959 214.041855 1.495 215.054398 3.678 215.085754 12.825 216.062073 2.153 219.044754 2.452 224.027542 3.051 227.085587 1.214 228.062622 1.841 228.065582 1.06 228.093658 14.199 229.070053 1.18 229.100327 1.241 235.060654 4.584 240.081055 10.078 241.08815 1.465 242.096695 3.266 247.091843 1.075 248.09967 3.523 249.046432 1.648 250.054764 3.619 254.096588 20.618999 255.074936 1.165 255.104431 25.646 256.087189 1.712 256.113159 1.605 257.022797 0.914 263.062439 12.434 270.029663 1.398 274.102661 1.034 275.04895 1.153 275.0784 1.091 275.110596 4.649 276.057556 0.958 277.066162 4.846 283.067993 1.471 283.099823 6.83 285.096222 1.479 289.066681 1.944 290.073669 38.497002 291.081726 3.551 292.09082 3.64 293.053741 1.817 310.079254 1.08 313.060638 1.09 318.068512 4.62 320.06369 1.97 321.071533 1.202 326.05304 0.972 327.063019 1.105 338.074463 11.626 340.070618 1.971 347.068481 6.447 360.076324 4.605 361.084045 4.046 406.081604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139605 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139605 SCANS=9881 91.054085 5.22 107.048927 2.851 109.044548 12.887 125.015045 12.219 141.069962 4.691 150.01033 31.139 153.069656 7.213 154.06517 2.498 160.068024 13.369 166.06485 3.993 168.05687 12.539 170.05275 5.21 173.076492 2.862 173.526016 3.891 178.065125 7.086 181.064728 2.635 183.060516 36.308998 188.062088 2.729 189.051453 4.03 190.058929 7.203 198.071762 3.003 201.033875 6.649 203.066711 45.917 206.016357 2.492 214.041855 3.884 215.054398 9.554 215.085754 33.313999 216.062073 5.592 219.044754 6.37 224.027542 7.926 227.085587 3.152 228.062622 4.783 228.065582 2.753 228.093658 36.882999 229.070053 3.066 229.100327 3.223 235.060654 11.908 240.081055 26.179001 241.08815 3.806 242.096695 8.484 247.091843 2.791 248.09967 9.151 249.046432 4.282 250.054764 9.402 254.096588 53.562 255.074936 3.025 255.104431 66.617996 256.087189 4.446 256.113159 4.169 257.022797 2.374 263.062439 32.299 270.029663 3.632 274.102661 2.686 275.04895 2.995 275.0784 2.835 275.110596 12.076 276.057556 2.489 277.066162 12.588 283.067993 3.82 283.099823 17.740999 285.096222 3.843 289.066681 5.049 290.073669 100.0 291.081726 9.225 292.09082 9.456 293.053741 4.72 310.079254 2.805 313.060638 2.83 318.068512 12.0 320.06369 5.118 321.071533 3.122 326.05304 2.525 327.063019 2.871 338.074463 30.200001 340.070618 5.121 347.068481 16.746 360.076324 11.963 361.084045 10.51 406.082245 8.979 END IONS BEGIN IONS TITLE=CCMSLIB00010139606 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139606 SCANS=9882 45.11861 1.584 45.121143 2.191 406.081573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139607 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139607 SCANS=9883 91.053955 5.22 107.048729 2.851 109.044495 12.887 125.014984 11.421 141.070007 2.63 150.010223 26.917999 153.069489 5.477 154.06517 2.498 160.067993 11.444 166.064774 3.993 168.056763 12.539 170.052612 4.467 173.526016 3.891 178.064941 6.156 183.060394 36.308998 188.062088 2.729 189.051559 2.436 190.058746 6.177 198.071396 3.003 201.033798 6.649 203.066559 45.917 206.016357 2.492 214.041534 3.399 215.05397 9.095 215.085663 33.313999 216.06221 5.549 219.04512 6.204 224.02771 7.926 227.086716 2.711 228.062622 4.783 228.093567 33.169998 229.070587 3.066 229.100327 3.223 235.060654 11.141 240.080948 26.179001 241.088135 2.671 242.096542 8.484 247.091843 2.791 248.099625 9.151 249.045929 4.282 250.05455 8.388 254.096481 53.562 255.074936 3.025 255.104279 66.617996 256.087524 4.446 256.113739 2.98 257.022797 2.374 263.062317 32.299 270.028778 3.072 275.048065 2.656 275.0784 2.835 275.110474 12.076 276.057556 2.489 277.066101 12.588 283.067993 3.82 283.099731 17.740999 285.096222 3.843 289.067505 4.568 290.073578 100.0 291.08197 9.225 292.090576 8.827 293.053375 4.72 310.077942 2.805 313.060638 2.83 318.068634 12.0 320.063538 5.118 321.071533 3.122 326.05304 2.525 338.074402 30.200001 340.070465 4.809 347.068207 16.746 360.076416 11.963 361.084351 10.51 406.082184 7.759 END IONS BEGIN IONS TITLE=CCMSLIB00010139608 PEPMASS=154.05 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=MCE-DRUG NAME=5-Aminosalicylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(C(=O)O)c(O)cc1 INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139608 SCANS=9884 43.983807 0.436 44.979321 1.646 45.987114 1.101 46.975094 0.628 46.994934 4.328 48.002731 4.629 48.990738 1.153 49.998539 1.459 51.022987 1.507 52.018227 0.522 53.038609 44.032001 54.033871 5.596 55.017944 0.151 55.93433 0.493 60.986465 3.088 61.010521 4.938 62.013939 0.134 62.018333 1.337 62.989761 1.872 63.006332 0.887 63.022984 0.41 63.997597 3.375 64.014137 0.372 64.985641 0.314 65.038521 1.444 65.99334 0.64 72.937019 1.447 75.022957 0.815 78.996964 3.369 79.021042 9.619 79.041718 0.183 80.013115 0.391 80.024574 0.602 80.046692 0.259 80.049416 100.0 80.051575 1.53 80.054626 0.951 80.05777 1.343 80.06015 0.729 80.063614 0.394 81.016861 1.79 81.033424 1.088 87.906326 0.661 90.94751 0.879 92.049446 3.206 96.044441 0.22 97.000488 0.285 97.007477 10.889 97.015106 0.276 101.013229 0.799 101.514679 0.371 102.011169 0.958 104.994705 0.612 105.916916 0.306 108.039978 0.49 108.04438 92.336998 108.047913 1.091 108.050812 0.445 109.010704 3.198 109.511818 1.488 110.00869 3.205 110.060005 0.168 118.016068 0.789 118.516945 0.698 119.014061 1.173 120.940369 0.537 123.00798 3.02 123.509567 2.179 124.006271 3.701 132.013229 0.483 133.011734 0.378 135.927887 0.3 136.033157 0.21 136.039383 55.569 136.044281 0.319 136.064163 0.408 139.000565 1.658 140.979614 0.488 140.996246 0.476 141.01622 1.365 143.011993 0.428 150.951294 2.311 154.050018 85.037003 154.079773 0.566 157.011124 3.231 158.013504 0.359 159.007019 1.072 END IONS BEGIN IONS TITLE=CCMSLIB00010139609 PEPMASS=154.05 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=MCE-DRUG NAME=5-Aminosalicylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(C(=O)O)c(O)cc1 INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139609 SCANS=9885 44.979286 1.935 45.987099 1.294 46.975094 0.738 46.994919 5.09 48.002731 5.443 48.990719 1.356 49.998539 1.715 53.038479 16.870001 54.033802 0.472 55.934261 0.58 60.986385 0.639 61.010483 5.807 62.018333 1.572 62.989761 2.201 63.006287 1.043 63.997578 3.969 64.014137 0.437 64.985641 0.369 65.038429 1.689 65.99334 0.753 72.93692 1.702 78.996895 3.495 79.021034 11.311 80.024574 0.708 80.049278 95.634003 80.054771 1.118 80.05777 1.58 80.06015 0.857 80.063614 0.464 81.016861 2.105 81.033279 1.093 87.906296 0.777 90.947464 1.033 92.04937 2.831 97.000488 0.335 97.007454 12.805 97.015106 0.324 101.013229 0.94 101.514679 0.436 102.011169 1.127 104.994705 0.719 105.916916 0.36 108.044281 46.049 108.051689 0.523 109.010696 3.761 109.511818 1.75 110.008698 3.769 118.016083 0.928 118.516945 0.821 119.014061 1.379 120.940369 0.632 123.00798 3.552 123.509567 2.563 124.006271 4.352 132.013229 0.568 133.011734 0.444 135.927887 0.353 136.039368 65.347 136.064163 0.48 139.000565 1.95 140.979614 0.574 140.996246 0.56 141.01622 1.605 143.011993 0.503 150.951294 2.717 154.050018 100.0 154.079773 0.665 157.011124 3.799 158.013504 0.422 159.007019 1.261 END IONS BEGIN IONS TITLE=CCMSLIB00010139610 PEPMASS=154.05 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=MCE-DRUG NAME=5-Aminosalicylic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(C(=O)O)c(O)cc1 INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139610 SCANS=9886 44.979286 2.024 45.987099 1.353 46.975094 0.772 46.994926 5.322 48.002739 5.692 48.990719 1.418 49.998539 1.794 53.038479 17.639999 54.033802 0.493 55.934261 0.606 60.986385 0.668 61.010498 4.826 62.018349 1.644 62.989761 2.301 63.006302 0.998 63.997581 2.991 64.014137 0.457 64.985641 0.386 65.038429 1.767 65.993309 0.415 72.93692 1.78 78.996887 3.654 79.021057 2.402 80.049278 100.0 80.054771 1.169 80.05777 1.652 80.06015 0.897 80.063614 0.485 81.017288 0.351 81.033279 1.143 87.906296 0.813 90.947464 1.081 92.049347 2.961 97.000488 0.351 97.007454 13.39 97.015106 0.339 104.994705 0.752 105.916916 0.377 108.044266 44.740002 108.051712 0.403 120.940262 0.661 136.039307 1.812 140.979614 0.6 154.049911 1.302 157.010971 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010139611 PEPMASS=154.05 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=MCE-DRUG NAME=5-Aminosalicylic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(C(=O)O)c(O)cc1 INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139611 SCANS=9887 46.994884 1.469 48.002705 1.78 61.010471 9.642 62.018299 1.454 62.989754 2.173 63.006222 1.732 63.997578 6.59 65.993355 1.251 78.996925 1.314 79.021034 16.014 80.024612 1.095 80.049301 10.885 81.016815 2.679 92.049385 2.249 97.007446 5.151 101.013184 1.561 101.514992 0.691 102.011124 1.871 108.044289 76.464996 108.051666 0.868 109.010719 4.334 109.511971 1.838 110.008682 5.379 118.016075 1.058 118.516411 0.611 119.014061 1.751 120.940483 0.915 123.006653 0.759 124.006058 0.647 135.927887 0.585 136.039368 92.658997 139.000595 3.238 140.996292 0.929 141.016235 2.664 143.011902 0.715 150.951401 2.119 154.050034 100.0 157.011108 6.309 158.013504 0.701 159.007004 2.094 END IONS BEGIN IONS TITLE=CCMSLIB00010139612 PEPMASS=154.05 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=MCE-DRUG NAME=5-Aminosalicylic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(C(=O)O)c(O)cc1 INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139612 SCANS=9888 61.010479 3.375 62.018341 0.327 62.98978 0.583 63.006439 0.355 63.99757 1.517 79.021034 11.311 80.024536 0.708 80.04937 0.886 81.01683 2.105 92.049446 0.34 97.007507 0.65 101.013275 0.933 101.514374 0.436 102.011208 1.126 108.044296 9.779 109.010681 3.761 109.511719 1.75 110.008713 3.769 118.016083 0.928 118.517189 0.821 119.014061 1.379 123.008148 3.552 123.509567 2.563 124.006294 4.352 132.013229 0.568 133.011734 0.444 136.039383 65.347 136.064163 0.48 139.000519 1.337 140.996185 0.448 141.016205 1.589 143.012085 0.503 150.951233 2.717 154.050018 100.0 154.079773 0.665 157.0112 2.475 159.00705 0.738 END IONS BEGIN IONS TITLE=CCMSLIB00010139613 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139613 SCANS=9889 40.018261 0.244 42.033863 31.863001 54.02129 2.3 54.033859 0.262 55.029072 0.693 57.044769 0.367 57.934669 0.568 67.02906 1.114 68.036873 0.549 69.044632 22.426001 80.013039 0.19 81.044518 0.705 83.023926 1.475 93.044655 0.95 94.039894 1.756 95.023994 0.395 96.055565 19.117001 96.063148 0.391 97.039574 0.968 101.002991 8.479 102.998726 7.637 103.006958 0.502 108.055328 0.773 109.027054 2.65 110.071022 0.78 116.972183 0.435 120.055428 0.5 122.058464 0.44 124.045181 0.384 124.050529 65.558998 124.055824 0.466 124.059288 0.425 124.061638 0.413 137.082138 1.036 142.061111 5.813 149.716339 0.488 181.035095 0.553 181.07225 100.0 181.101288 0.397 181.110168 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010139614 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139614 SCANS=9890 42.033764 24.504 42.035877 0.694 55.028988 0.403 57.934669 0.568 67.028969 0.435 68.036835 0.459 69.04451 22.426001 81.044365 0.705 83.023781 1.237 93.044525 0.472 94.03981 1.756 96.055412 17.778 96.063148 0.391 97.039429 0.772 101.002991 8.479 102.998726 7.637 103.006958 0.502 108.055328 0.773 109.026993 2.006 110.071022 0.78 116.972183 0.435 120.055428 0.5 122.058464 0.44 124.050415 47.625999 124.059288 0.425 124.061638 0.413 137.082138 1.036 142.061066 5.813 181.035095 0.553 181.07225 100.0 181.101288 0.397 181.110168 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010139615 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139615 SCANS=9891 42.033783 100.0 42.035904 2.834 42.03677 1.919 55.028988 1.646 57.934669 2.319 67.028969 1.776 68.036835 1.874 69.044533 91.517998 81.04435 2.876 83.023827 5.047 93.044525 1.924 94.039841 7.166 96.05545 52.868999 97.039551 2.497 109.026962 8.187 124.050453 54.560001 142.06102 9.323 END IONS BEGIN IONS TITLE=CCMSLIB00010139616 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139616 SCANS=9892 69.044678 0.373 96.055367 1.22 101.002991 8.479 102.998726 7.637 103.006958 0.502 116.972183 0.435 124.050446 21.364 137.082138 1.036 142.061127 1.464 181.035095 0.553 181.07225 100.0 181.101288 0.397 181.110168 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010139617 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139617 SCANS=9893 42.033722 23.812 42.035847 1.122 69.044472 33.935001 81.044388 1.053 83.023735 2.349 93.044525 0.973 94.039757 2.358 96.055389 37.327999 96.063148 0.822 97.039337 1.62 108.055328 1.624 109.027092 1.174 110.071022 1.638 120.055428 1.05 122.058464 0.924 124.050392 100.0 124.059288 0.892 124.061638 0.867 137.082123 1.679 142.061081 12.205 181.072266 13.186 END IONS BEGIN IONS TITLE=CCMSLIB00010139618 PEPMASS=183.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dacarbazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)/N=N/c1c(C(N)=O)[nH]cn1 INCHI=InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ INCHIAUX=FDKXTQMXEQVLRF-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139618 SCANS=9894 40.018261 3.421 41.02607 1.096 41.517014 0.211 41.519192 0.181 42.033909 3.945 42.036118 0.105 43.029171 0.141 43.041771 0.074 44.013195 0.131 44.049549 4.154 44.979424 0.092 45.987061 0.143 46.060417 0.191 46.065239 35.706001 46.070065 0.294 46.994961 0.648 52.018208 1.14 53.0023 0.091 53.0135 0.26 53.026035 0.405 53.99744 0.347 54.033855 1.705 54.937447 0.408 55.02911 22.096001 55.031162 0.119 55.03376 0.231 56.013195 0.097 56.049519 3.902 57.04483 0.614 58.028736 0.362 61.010555 0.249 62.018478 0.472 62.989838 0.896 65.013351 58.487999 65.017281 0.987 65.019493 1.116 65.023636 0.265 65.997482 0.525 66.021271 0.155 66.033813 0.186 67.005249 1.154 67.029068 13.804 67.03215 0.179 68.013069 10.362 68.017334 0.151 68.03186 0.167 68.034592 0.119 68.036873 51.807999 68.039955 1.183 68.043388 0.878 68.049294 0.327 68.962357 0.154 69.020897 1.146 69.044777 10.541 69.048508 0.187 70.028702 0.067 71.036537 0.314 71.060326 0.29 72.044357 0.377 79.021271 1.04 79.029076 1.974 80.013214 0.086 80.036865 8.179 80.039009 0.077 80.041893 0.149 81.032166 0.091 81.044777 8.098 81.046928 0.118 82.028786 0.078 82.040031 2.264 82.052612 0.07 83.024025 1.088 83.060417 6.255 83.066223 0.151 84.031807 0.342 85.039757 0.205 92.024414 0.121 93.008347 4.155 93.044785 0.814 94.039993 2.409 95.024017 11.617 95.027077 0.154 95.035172 0.658 95.047844 0.964 95.06044 7.638 95.063095 0.079 96.031853 2.52 96.055626 1.288 97.039787 0.438 102.998497 0.145 105.482948 0.185 108.019249 0.269 108.055832 0.261 109.039772 1.222 110.035049 0.646 110.071434 0.622 111.018959 0.236 111.055489 0.501 113.034622 11.679 113.988548 0.414 114.487846 1.226 115.477356 0.254 115.981247 0.565 120.055817 0.397 121.014488 0.097 122.035019 0.443 122.993896 0.248 123.021797 0.457 123.026093 0.348 123.031837 0.063 123.037453 0.543 123.042801 100.0 123.044952 1.077 123.048065 0.728 123.051392 0.412 123.059776 0.482 123.063843 0.651 123.069794 0.237 123.493118 2.89 127.0504 0.818 128.045532 0.106 129.029449 0.15 132.951538 0.107 133.922928 0.265 134.930222 0.175 135.000641 0.138 136.050674 0.109 136.4785 0.194 136.978256 0.334 138.016174 0.183 138.04126 25.549999 138.066376 1.339 139.025314 0.943 140.045456 0.254 143.990402 0.49 144.489731 0.926 145.983124 0.394 148.956085 0.303 149.714081 0.423 149.716492 0.219 149.954407 0.499 152.998032 0.118 153.494766 0.713 165.055084 0.114 166.029968 0.236 166.039474 0.718 166.046249 0.393 166.072678 98.102997 166.09903 0.645 166.105682 0.709 166.115219 0.225 166.123978 0.143 166.966812 0.172 173.524155 0.107 183.077011 0.176 183.079269 0.201 183.099365 3.171 184.083298 15.212 END IONS BEGIN IONS TITLE=CCMSLIB00010139619 PEPMASS=183.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dacarbazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)/N=N/c1c(C(N)=O)[nH]cn1 INCHI=InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ INCHIAUX=FDKXTQMXEQVLRF-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139619 SCANS=9895 40.018173 2.534 41.025997 1.118 41.517014 0.215 41.519192 0.184 42.033886 4.021 42.036118 0.107 44.049526 4.234 45.987061 0.146 46.060417 0.195 46.065239 36.396999 46.070065 0.3 46.994961 0.66 52.018116 0.996 53.013443 0.262 53.025917 0.329 53.997383 0.354 54.033829 1.738 54.937397 0.416 55.029072 11.288 55.03376 0.235 56.049496 3.977 57.044853 0.626 58.028687 0.369 61.010555 0.254 62.018478 0.481 62.989799 0.914 65.01329 59.618999 65.017426 1.006 65.019493 1.138 65.023636 0.27 66.033775 0.189 67.005135 0.404 67.028999 9.15 67.03318 0.166 68.013 10.563 68.017334 0.154 68.03186 0.17 68.036766 50.474998 68.040886 1.206 68.043388 0.895 68.04911 0.334 68.962357 0.157 69.020775 0.998 69.044785 10.745 69.048508 0.191 71.03643 0.234 71.060265 0.296 72.044304 0.385 79.021271 1.06 79.028946 0.897 80.036774 8.337 80.041893 0.151 81.044777 8.255 82.040108 0.772 83.024025 0.6 83.06041 5.533 83.066223 0.154 84.031746 0.349 85.03978 0.209 93.008293 4.235 93.044777 0.83 94.039894 2.32 95.024055 3.416 95.035042 0.671 95.047775 0.589 95.060448 5.451 96.031776 1.238 96.05555 0.811 97.039803 0.447 102.998497 0.148 105.482948 0.189 108.019127 0.274 108.055878 0.266 109.039787 1.245 110.035118 0.659 110.071442 0.634 111.018951 0.241 111.055511 0.51 113.034637 11.904 113.988548 0.422 114.487877 1.249 115.477356 0.259 115.981247 0.576 120.055809 0.405 122.03511 0.36 122.993896 0.253 123.021797 0.466 123.026093 0.354 123.042847 76.396004 123.051048 0.42 123.059776 0.491 123.063843 0.664 123.069794 0.241 123.493134 2.946 127.050423 0.834 128.045532 0.108 129.029449 0.153 133.922897 0.27 134.930222 0.178 135.000641 0.141 136.050674 0.111 136.4785 0.198 136.978256 0.34 138.016174 0.187 138.041275 26.045 138.066452 1.365 139.025375 0.875 140.045364 0.259 143.990402 0.5 144.489731 0.944 145.983124 0.402 148.956085 0.309 149.714081 0.431 149.954407 0.508 152.998032 0.12 153.494766 0.726 166.029968 0.24 166.039474 0.732 166.046249 0.401 166.072678 100.0 166.09903 0.658 166.105682 0.723 166.115219 0.229 166.123978 0.146 166.966812 0.175 183.077011 0.18 183.079269 0.205 183.099365 3.232 184.083298 15.506 END IONS BEGIN IONS TITLE=CCMSLIB00010139620 PEPMASS=183.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dacarbazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)/N=N/c1c(C(N)=O)[nH]cn1 INCHI=InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ INCHIAUX=FDKXTQMXEQVLRF-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139620 SCANS=9896 40.018173 4.251 41.025997 1.875 42.033798 6.744 44.049442 7.102 45.987061 0.244 46.065079 14.365 46.994961 1.107 52.018116 1.67 53.013443 0.439 53.025917 0.551 53.997383 0.593 54.033764 2.915 54.937397 0.698 55.028996 18.933001 55.032219 0.352 55.03376 0.394 56.049397 6.671 58.028687 0.618 61.010479 0.426 62.018402 0.807 62.989799 1.533 65.01329 100.0 65.017426 1.687 65.019493 1.908 65.021286 0.997 65.023636 0.453 66.033676 0.318 67.005135 0.678 67.028931 15.348 67.03318 0.278 68.012985 17.716999 68.017334 0.258 68.03186 0.286 68.036758 84.663002 68.040886 2.022 68.043388 1.501 68.045258 0.695 68.048233 0.508 68.962357 0.263 69.020775 1.674 69.044571 2.817 71.03643 0.392 71.060265 0.496 72.044289 0.645 79.021164 0.392 79.028946 1.504 80.036766 13.985 80.041893 0.254 81.044601 3.381 83.023819 0.612 83.060242 5.277 83.066223 0.259 84.031746 0.585 93.008247 7.103 94.039894 3.892 95.023926 3.717 95.035042 1.126 95.047775 0.987 95.060303 4.284 96.031776 2.076 96.05555 1.36 108.019127 0.46 111.018951 0.404 113.034492 12.889 115.477356 0.435 115.981178 0.966 122.03511 0.603 123.042679 40.855 123.051048 0.704 123.063599 0.364 129.029449 0.256 133.922897 0.453 134.930222 0.298 139.025146 0.558 140.045364 0.434 END IONS BEGIN IONS TITLE=CCMSLIB00010139621 PEPMASS=183.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dacarbazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)/N=N/c1c(C(N)=O)[nH]cn1 INCHI=InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ INCHIAUX=FDKXTQMXEQVLRF-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139621 SCANS=9897 41.516972 0.215 41.519192 0.184 42.033966 1.5 44.049618 1.528 46.060417 0.195 46.06525 36.396999 46.066963 0.718 46.070057 0.3 54.033962 0.24 55.029209 1.854 56.049568 1.797 57.044857 0.411 62.018528 0.117 65.013588 0.177 67.02916 1.114 68.013145 0.192 68.037132 0.318 68.04953 0.266 69.044785 8.197 79.021263 0.901 81.044777 5.203 82.040092 0.448 83.024063 0.418 83.060448 3.419 85.039833 0.172 93.008446 0.268 93.044754 0.545 95.024078 2.469 95.060455 2.882 97.039719 0.298 102.998497 0.148 105.482857 0.114 108.05587 0.209 109.039726 0.995 110.035141 0.442 110.071373 0.605 111.055588 0.262 113.034653 7.699 113.988441 0.422 114.487854 1.179 120.055885 0.307 122.993958 0.218 123.021751 0.304 123.042847 43.348999 123.063736 0.313 123.069954 0.119 123.493088 2.142 127.05043 0.511 136.4785 0.198 136.977997 0.34 138.016174 0.187 138.041245 26.045 138.066406 1.365 139.025436 0.474 143.990295 0.5 144.489731 0.944 145.982971 0.375 148.95607 0.257 149.954666 0.355 153.494781 0.726 166.030075 0.24 166.039368 0.732 166.046127 0.401 166.072647 100.0 166.098953 0.658 166.105545 0.723 166.115479 0.229 166.123978 0.146 166.96727 0.125 183.079269 0.205 183.09935 3.232 184.083267 15.506 END IONS BEGIN IONS TITLE=CCMSLIB00010139622 PEPMASS=183.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dacarbazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)/N=N/c1c(C(N)=O)[nH]cn1 INCHI=InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ INCHIAUX=FDKXTQMXEQVLRF-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139622 SCANS=9898 41.51709 0.161 42.033985 3.135 42.036118 0.14 44.049622 3.183 46.065273 33.444 46.067242 0.617 46.070072 0.332 54.034004 0.572 55.029221 5.175 56.049603 3.176 57.044849 0.819 61.0107 0.169 62.018608 0.324 65.01355 0.758 66.033875 0.244 67.029175 3.381 68.013184 0.712 68.037071 0.976 68.049576 0.437 69.044823 14.065 69.048508 0.25 72.044342 0.221 79.021294 1.388 80.037056 0.33 81.044815 10.805 82.040115 1.01 83.024117 0.785 83.060478 7.243 85.039734 0.274 93.008492 0.964 93.044792 1.086 95.024124 4.471 95.060516 7.135 96.031769 0.238 97.039864 0.585 105.483002 0.247 108.055885 0.348 109.039833 1.63 110.035103 0.862 110.071503 0.829 111.055473 0.668 113.034729 15.582 113.988663 0.548 114.487892 1.635 115.981339 0.595 120.055748 0.53 122.993851 0.331 123.021828 0.61 123.026093 0.464 123.0429 100.0 123.059776 0.643 123.063972 0.869 123.06971 0.316 123.493172 3.856 127.050423 1.092 128.045532 0.142 135.000641 0.184 136.050674 0.145 136.978867 0.193 138.041321 26.084 138.066513 1.401 139.025421 1.146 143.990784 0.188 144.489716 0.322 145.983261 0.526 148.956085 0.404 149.714081 0.564 149.954239 0.665 152.998032 0.157 153.494736 0.239 166.02977 0.178 166.039688 0.533 166.046371 0.474 166.072739 89.211998 166.099152 0.493 166.105865 0.664 166.114899 0.233 166.966492 0.229 183.077011 0.235 183.099487 0.71 184.083374 10.649 END IONS BEGIN IONS TITLE=CCMSLIB00010139628 PEPMASS=245.095 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=MCE-DRUG NAME=biotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139628 SCANS=9904 41.038685 0.58 42.033905 1.385 43.017803 0.256 43.983818 0.323 44.013218 0.123 44.049587 0.164 44.979416 1.083 44.991623 0.298 45.987217 0.326 46.994987 0.569 51.02301 0.164 53.038631 0.628 54.033894 0.534 55.017906 0.193 55.054207 3.531 56.013149 0.109 56.049461 1.016 56.771465 0.208 57.069916 0.219 58.065159 0.134 58.994965 1.612 59.049034 0.262 59.990307 0.133 60.957703 0.265 60.9865 5.087 61.01062 6.092 61.039623 1.336 61.994339 0.197 62.018547 0.119 63.997795 0.229 65.038605 0.462 67.041679 0.257 67.054207 3.191 68.049477 1.05 69.044731 0.356 69.069801 0.859 70.028748 1.236 70.995049 0.12 71.049133 0.233 73.010597 0.922 74.005768 1.045 76.0215 1.871 77.038582 0.658 78.997017 5.209 79.021202 1.416 79.054192 5.547 80.049438 0.954 81.057365 0.225 81.069809 2.588 82.028687 2.415 82.065086 0.386 83.049118 0.389 84.044487 0.124 85.010582 2.226 85.039627 0.272 85.064796 0.174 86.005882 0.325 87.026237 0.918 88.907928 0.97 88.952576 0.486 91.054169 1.426 93.057373 0.285 93.069839 0.906 94.065086 0.911 95.049149 0.898 95.085495 0.495 96.044426 0.225 96.080612 0.307 97.007637 2.372 97.010574 8.411 97.039627 13.267 97.046997 0.259 97.064812 0.117 97.088615 0.356 98.096481 0.667 99.013756 0.407 99.026314 1.107 99.055267 0.319 100.0215 1.221 100.075714 0.153 101.041916 0.61 102.000931 0.476 103.054237 0.597 105.057365 0.182 105.06987 6.709 106.065193 0.311 106.991982 0.21 107.07299 0.282 107.085571 0.473 108.044426 0.172 108.080765 1.144 108.989922 0.125 110.096428 0.186 111.026291 1.995 111.055305 0.257 112.021561 1.322 113.041878 0.882 114.000839 0.156 114.037354 0.216 115.054398 0.647 115.057648 0.665 116.062057 0.251 117.057358 0.304 118.065163 0.538 120.044388 0.166 120.080818 0.489 121.064613 0.495 122.096436 0.933 123.005562 0.887 123.026306 5.86 123.055405 0.256 123.976936 0.379 124.075798 0.211 125.02948 0.838 125.041931 0.825 126.000923 0.256 128.016602 0.143 130.065247 0.145 131.027451 0.55 132.080856 1.017 133.064789 0.428 133.088684 1.376 134.018585 0.284 134.060181 0.107 136.021805 0.141 136.075745 0.117 137.042038 0.277 137.071243 0.147 138.000839 0.905 138.037308 0.677 139.000473 4.457 139.021362 0.159 139.057678 4.697 140.01651 0.123 140.05307 0.197 141.011719 0.257 141.016006 0.952 141.987534 0.725 142.032425 0.121 142.068619 0.14 143.027481 0.787 148.075836 0.158 149.042007 1.485 149.713867 0.248 149.716385 0.534 150.091354 0.613 151.045013 0.109 151.0867 1.367 151.898483 0.339 151.972 0.264 152.094574 0.26 153.102631 0.579 154.068588 0.335 155.027481 0.356 156.047745 0.361 156.084137 0.856 157.011047 6.422 163.086823 0.216 164.016586 0.123 164.052979 0.402 165.102402 0.442 166.032394 0.12 166.068665 6.819 166.921951 0.65 166.966599 0.127 166.968658 0.313 166.995483 8.344 167.052689 3.878 169.909103 0.164 173.524414 0.269 175.08667 0.184 181.097595 0.157 182.063629 0.687 183.059006 0.143 184.079254 3.963 184.932785 0.365 185.006073 3.794 185.074554 0.889 192.047852 1.437 193.097473 0.258 199.090118 4.055 209.074539 2.56 210.05896 0.173 227.031998 0.36 227.065598 0.652 227.068176 0.196 227.071976 0.641 227.074554 0.589 227.085144 100.0 227.095734 0.366 227.098419 0.712 227.102234 0.287 245.096115 4.798 END IONS BEGIN IONS TITLE=CCMSLIB00010139629 PEPMASS=245.095 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=MCE-DRUG NAME=biotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139629 SCANS=9905 43.017803 0.542 44.979237 0.717 46.994812 0.88 55.05405 4.224 56.049297 0.906 58.99477 1.369 59.049034 0.556 61.010479 8.648 61.039536 1.362 67.0541 3.291 68.0494 0.634 69.069618 0.704 73.010429 0.9 74.005554 1.461 76.021385 2.182 78.996849 1.197 79.021126 1.077 79.054024 5.778 80.049225 0.979 81.069664 3.166 82.028534 2.502 82.064957 0.563 83.049049 0.691 85.010445 2.952 85.039558 0.577 86.005867 0.536 87.026077 1.102 91.054039 2.647 93.069725 1.233 94.064774 0.678 95.049004 0.782 95.085457 1.05 96.080414 0.565 97.010086 8.428 97.039497 16.048 97.046997 0.548 99.026268 1.215 100.021362 1.579 101.041862 1.111 102.001045 0.559 103.0541 0.531 105.069786 8.195 108.080704 1.57 111.026184 2.443 111.055283 0.544 112.02153 1.542 113.041733 1.304 115.054604 1.17 120.080818 0.793 121.064407 0.828 122.09639 1.203 123.026245 11.498 125.029678 0.742 125.041862 1.268 132.080872 0.84 133.064682 0.538 133.08876 1.517 138.000732 1.395 138.037384 1.072 139.000488 2.676 139.057648 3.464 141.015625 0.928 141.987411 0.838 143.027496 0.554 149.041901 1.108 150.091339 0.798 151.086716 1.493 153.103088 0.72 156.083588 0.556 157.010986 7.867 166.068542 4.873 166.921875 0.6 166.968658 0.664 166.995483 17.679001 167.052612 4.782 184.079178 4.009 184.933105 0.541 185.006073 8.039 192.047653 1.349 193.097427 0.54 199.089981 4.885 209.074463 4.853 227.031998 0.762 227.065598 1.381 227.085205 100.0 245.096115 10.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139630 PEPMASS=245.095 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=MCE-DRUG NAME=biotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139630 SCANS=9906 43.017803 3.375 44.979237 4.467 46.994812 5.484 55.05405 26.323 56.049297 5.648 58.99477 8.53 59.049034 3.462 61.010456 53.889999 61.039455 6.291 67.054054 20.504999 68.0494 3.951 69.069618 4.385 73.010429 5.609 74.005554 9.101 76.021332 13.596 78.996849 7.462 79.021126 6.714 79.054024 36.004002 80.049225 6.1 81.069664 19.726 82.028534 15.588 82.064957 3.51 83.049049 4.308 85.010445 18.392 85.039558 3.596 86.005867 3.34 87.026077 6.87 91.054039 16.497 93.069725 7.68 94.064774 4.224 95.049004 4.872 95.085457 6.542 96.080414 3.518 97.010086 52.52 97.039467 100.0 97.046997 3.417 99.026268 7.573 100.021362 9.838 101.041862 6.922 102.001045 3.486 103.0541 3.308 105.069786 51.068001 108.080658 9.785 111.026184 15.221 111.055283 3.393 112.02153 9.606 113.041733 8.125 115.054604 7.292 120.080818 4.943 121.064415 5.159 122.09639 7.494 123.02626 71.647003 125.029678 4.626 125.041992 7.902 132.080872 5.234 133.064682 3.355 133.08876 9.45 138.000732 8.69 138.037384 6.678 139.000519 16.677 139.057709 21.587 141.016144 5.786 141.987411 5.22 149.042145 6.906 151.08667 9.302 153.103088 4.49 156.083588 3.464 157.011154 49.02 166.068619 15.193 167.052856 7.313 184.07962 6.595 192.047485 3.37 199.090546 6.463 227.086014 7.556 END IONS BEGIN IONS TITLE=CCMSLIB00010139631 PEPMASS=245.095 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=MCE-DRUG NAME=biotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139631 SCANS=9907 61.010609 1.939 61.039597 1.788 67.054321 0.83 76.021576 0.831 97.039566 7.778 105.069794 1.694 108.080826 0.725 121.0644 0.76 123.026192 4.113 125.041634 0.989 139.000458 2.892 139.057571 3.073 141.015076 1.121 143.027496 0.727 149.041595 1.192 150.091339 1.047 151.086823 0.989 157.010849 9.33 166.068481 6.395 166.921829 0.706 166.995377 14.714 167.052536 6.276 184.079086 5.261 184.933105 0.71 185.005875 6.737 192.047714 1.771 193.097427 0.708 199.089828 6.411 209.07431 6.369 227.084946 100.0 245.095673 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010139632 PEPMASS=245.095 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=MCE-DRUG NAME=biotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139632 SCANS=9908 97.039589 1.318 157.010834 1.747 166.068665 1.121 166.921906 0.6 166.968658 0.664 166.99556 17.679001 167.052704 1.212 184.079117 1.019 185.00621 8.039 199.090103 0.988 209.07486 1.841 227.031998 0.762 227.065598 1.381 227.085403 100.0 245.096146 10.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139633 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139633 SCANS=9909 55.054054 19.731001 56.049301 43.311001 57.057182 2.049 67.053963 3.617 68.049225 1.619 77.038582 0.682 79.054161 0.941 82.064819 6.919 83.07296 1.396 84.080444 100.0 84.086449 2.79 84.089233 2.401 94.065079 0.685 104.049423 1.008 106.06514 0.682 123.013771 1.006 124.021637 1.082 132.044464 1.135 134.006088 0.93 134.060104 1.306 135.013779 0.834 136.02153 0.907 140.016479 2.697 147.055283 0.904 149.071075 2.398 149.713409 1.326 149.715576 7.047 149.718445 3.959 151.03244 2.015 158.071381 3.056 159.055435 2.541 160.075836 1.775 161.016861 3.806 163.032272 1.697 169.982635 0.976 173.016861 1.059 173.516861 1.491 173.521286 2.885 173.524414 3.188 173.526871 1.106 173.533783 1.407 174.024765 0.886 174.078735 1.744 175.033142 1.626 175.086655 6.104 177.065994 5.053 179.037186 1.484 185.082367 1.408 190.122192 2.341 191.02739 4.014 193.040314 1.082 195.031754 1.809 202.097672 1.404 204.0327 2.883 208.993912 7.383 211.009644 1.639 216.046326 3.727 218.035645 0.873 219.043793 2.21 220.051361 0.993 227.004395 0.769 234.04364 0.777 236.005478 1.699 255.05899 0.884 258.090363 0.658 259.097931 0.872 261.089996 3.066 261.1138 0.842 273.113617 0.719 282.069794 2.202 288.10083 0.746 289.108704 2.477 291.070374 3.8 292.078278 1.644 304.078094 2.171 305.049347 1.168 307.074921 1.122 309.08078 1.754 309.089691 8.537 319.065369 11.909 320.073395 12.815 321.080902 7.73 324.077301 1.136 325.085602 5.198 326.094452 1.597 327.101166 4.916 331.101868 5.832 347.095917 3.449 348.102631 3.378 353.117249 2.542 355.041534 2.214 356.049835 1.816 373.052673 9.835 386.143951 1.894 401.083252 3.032 402.137787 4.337 403.146698 2.808 433.109924 26.487 475.152954 1.602 516.183228 4.19 558.23053 30.683001 END IONS BEGIN IONS TITLE=CCMSLIB00010139634 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139634 SCANS=9910 55.054054 19.731001 56.049301 43.311001 57.057182 2.049 67.053963 3.617 68.049225 1.619 82.064819 6.919 83.07296 1.396 84.080444 100.0 84.086449 2.79 84.089233 2.401 140.016418 2.697 149.071228 1.559 149.719482 3.959 151.032425 2.015 158.071457 3.056 160.075836 1.775 163.03212 1.697 173.516861 1.491 173.520676 2.885 173.533783 1.407 174.078735 1.744 175.033142 1.626 175.086655 6.104 190.122192 2.341 191.027283 4.014 195.031403 1.809 202.097672 1.404 204.032761 2.883 208.993912 7.383 211.009644 1.639 216.046295 3.727 219.044083 2.21 236.005478 1.699 282.069489 1.513 309.08905 8.537 319.065643 11.909 320.073792 12.815 321.080933 6.291 325.085846 5.198 326.094452 1.597 327.101288 4.782 331.10202 5.832 347.095917 3.449 348.102631 3.378 353.117249 2.542 355.041565 2.214 356.050537 1.465 373.052856 9.835 386.143951 1.894 401.083252 3.032 402.137787 4.337 403.146698 2.808 433.109924 26.487 475.152954 1.602 516.183228 4.19 558.23053 30.683001 END IONS BEGIN IONS TITLE=CCMSLIB00010139635 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139635 SCANS=9911 84.080589 4.228 149.719482 12.903 516.183228 11.397 558.23053 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139636 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139636 SCANS=9912 55.054115 30.924 56.04937 67.880997 57.057182 3.212 67.05407 5.669 68.049225 2.537 82.064934 10.844 83.07296 2.188 84.080605 100.0 140.016418 4.227 149.071228 2.443 151.032425 3.158 158.071457 4.79 160.075836 2.783 163.03212 2.66 173.520676 4.522 174.078735 2.733 175.033142 2.548 175.086914 9.567 191.027298 6.291 195.031403 2.835 202.097672 2.201 204.032761 4.519 208.993988 11.571 211.009644 2.569 216.046295 5.841 219.044083 3.464 236.005478 2.664 282.069489 2.371 309.08963 13.379 319.065887 18.665001 320.074005 20.084999 321.08139 9.86 325.086182 8.147 327.102753 6.671 331.10202 9.141 347.096863 5.406 348.103363 5.295 353.118103 3.026 355.041565 3.471 356.050537 2.297 373.054443 6.966 386.145142 2.968 433.110352 3.062 END IONS BEGIN IONS TITLE=CCMSLIB00010139637 PEPMASS=558.23 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=MCE-DRUG NAME=ceritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139637 SCANS=9913 55.05394 10.691 56.049191 27.013 67.05381 2.592 82.06469 6.341 84.080338 100.0 84.086449 2.79 84.089233 2.401 173.516861 1.491 173.533783 1.407 175.085831 1.927 190.122192 2.341 191.027222 1.362 208.993591 1.613 309.087616 3.386 319.064758 3.435 320.072754 2.816 321.08017 3.743 325.08493 1.81 326.094452 1.597 327.100006 4.782 347.094086 1.797 348.101227 1.756 353.116608 2.542 373.052155 9.835 386.142731 1.833 401.083252 3.032 402.137787 4.337 403.146698 2.808 433.109894 26.487 475.152954 1.602 516.183228 4.19 END IONS BEGIN IONS TITLE=CCMSLIB00010139638 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139638 SCANS=9914 41.038677 3.142 42.033932 1.401 43.041763 1.012 44.04958 1.793 46.065018 2.156 55.054283 2.474 56.049519 17.965 57.033401 2.726 57.057343 1.181 65.013458 3.183 67.029121 0.576 67.054169 1.308 68.013107 0.916 68.036919 5.926 69.044617 1.477 70.065155 2.962 79.054085 1.629 80.036896 0.731 81.044655 0.996 81.069862 3.103 83.060303 1.013 84.080727 91.095001 84.083069 1.342 84.086235 1.157 85.088623 6.453 86.096275 7.61 91.054123 2.942 93.069794 3.881 95.02401 1.533 95.06044 0.754 95.085495 2.601 98.096382 18.843 102.046379 0.606 105.069878 4.595 107.085464 4.118 109.101112 1.432 110.096519 1.151 113.034607 1.455 117.069923 1.598 119.085464 2.768 121.101151 1.577 122.096596 2.002 123.042732 15.271 124.112061 9.208 126.122314 0.644 126.127708 100.0 126.136841 1.164 128.062103 2.473 131.085724 2.19 133.101318 1.925 135.116928 1.546 136.112015 1.0 137.120422 1.264 138.041183 3.552 138.12767 3.927 140.106934 7.239 143.085602 1.743 145.10141 2.667 147.11702 4.522 149.132675 2.165 149.712723 0.923 149.715134 3.261 149.717606 2.293 157.101608 1.651 159.116974 2.548 161.132706 2.72 162.127945 0.499 165.070007 0.65 166.072571 14.991 168.138748 3.188 171.117126 0.965 173.519638 1.996 173.522095 1.274 173.523972 2.246 173.526978 0.798 173.529877 1.862 174.127945 1.582 176.143829 1.6 183.099243 25.091999 183.118011 0.966 184.083206 3.009 188.143082 0.893 190.159332 4.375 196.133759 2.326 197.132202 1.065 199.148285 1.166 211.148117 0.898 213.164566 1.448 253.195984 1.366 255.211548 1.726 338.285065 11.432 338.296387 0.456 356.295593 12.648 398.308105 2.038 412.3237 1.345 421.36084 1.34 481.382324 2.001 555.420471 2.249 597.466492 9.847 END IONS BEGIN IONS TITLE=CCMSLIB00010139639 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139639 SCANS=9915 46.065018 2.883 56.049408 4.822 57.033401 3.645 67.0541 1.749 69.044563 1.975 79.053978 2.178 81.044563 1.272 81.069824 4.15 83.060234 1.355 84.08062 78.040001 84.086235 1.548 86.096237 10.177 91.0541 3.934 93.069748 5.19 95.085472 3.478 98.096298 25.200001 105.069847 6.145 107.085442 5.508 109.101112 1.915 110.09655 1.539 113.034607 1.946 117.069923 2.137 119.085396 3.701 121.101082 2.109 122.096596 2.678 123.042679 14.791 124.112045 12.315 126.12764 100.0 126.136841 1.557 131.085724 2.929 133.101303 2.575 135.116928 2.068 136.112015 1.338 137.120422 1.69 138.041183 4.75 138.12764 5.252 140.106934 9.681 143.085602 2.331 145.101425 3.567 147.11702 6.047 149.132675 2.896 149.712723 1.234 157.101608 2.207 159.116974 3.407 161.132706 3.638 166.072586 20.049 168.138748 4.263 171.117126 1.291 173.519638 2.669 173.523972 2.849 173.529877 2.49 174.12793 2.116 176.143982 2.14 183.099243 33.556999 183.118011 1.292 184.083206 4.023 188.143082 1.194 190.159317 5.851 196.133759 3.111 197.132202 1.425 199.148285 1.56 211.148117 1.2 213.164566 1.937 253.195984 1.827 255.211548 2.308 338.285797 13.725 356.296051 16.914 398.308105 2.726 412.3237 1.798 421.36084 1.792 481.382324 2.676 555.420471 3.007 597.466492 13.169 END IONS BEGIN IONS TITLE=CCMSLIB00010139640 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139640 SCANS=9916 56.049408 6.179 57.033421 4.671 67.0541 2.241 69.044563 2.531 79.053978 2.791 81.044563 1.629 81.069778 5.318 83.060234 1.736 84.08065 100.0 84.086235 1.983 86.096275 13.041 91.0541 5.041 93.069748 6.65 95.085396 4.456 98.096313 32.291 105.069847 7.874 107.085464 7.057 109.101112 2.454 110.09655 1.973 113.034462 2.493 117.069923 2.738 119.085396 4.743 121.101082 2.702 122.096596 3.431 123.042725 18.954 124.112038 15.78 126.12767 67.991997 131.085724 3.753 133.101303 3.299 135.116928 2.65 136.112015 1.714 138.04126 2.958 138.127579 6.73 140.106964 12.405 143.085602 2.987 145.101471 4.571 147.117004 7.749 149.13269 3.711 157.101608 2.829 159.116867 4.366 161.132645 4.662 166.072571 10.334 171.117126 1.654 173.519821 3.055 173.53035 3.003 174.12793 2.711 176.143982 2.742 188.143082 1.53 190.159363 7.498 196.133759 3.616 197.132202 1.826 199.148483 1.998 211.148117 1.538 213.164566 2.482 253.196091 1.954 255.211197 1.567 338.285889 7.742 356.295807 14.84 421.36084 2.296 481.379211 1.757 END IONS BEGIN IONS TITLE=CCMSLIB00010139641 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139641 SCANS=9917 46.065002 8.592 126.127556 7.845 138.040863 4.973 149.712723 3.677 166.072433 16.742001 173.523972 8.489 173.528809 7.42 183.099243 100.0 183.118011 3.849 184.082977 6.366 597.466492 39.244999 END IONS BEGIN IONS TITLE=CCMSLIB00010139642 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139642 SCANS=9918 46.065041 1.887 57.033371 2.561 81.069977 1.384 84.080559 45.127998 86.096176 6.289 95.08567 1.4 98.096268 9.276 105.069847 1.594 107.085365 1.997 113.034798 1.479 123.04258 7.227 124.112045 8.886 126.127625 100.0 126.136841 1.557 137.120422 1.69 138.04126 4.75 138.127747 2.526 140.106766 1.661 145.101349 1.831 147.117065 3.536 149.13266 2.635 159.117203 1.542 161.132782 2.916 166.072632 20.049 168.138748 4.263 173.519485 2.669 173.53064 2.048 184.083328 4.023 190.159134 1.411 196.133743 3.111 199.148041 1.281 253.195908 1.827 255.211731 2.308 338.285736 13.725 356.296204 16.914 398.308105 2.726 412.3237 1.798 481.383911 2.676 555.420471 3.007 END IONS BEGIN IONS TITLE=CCMSLIB00010139643 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139643 SCANS=9919 56.049408 6.179 57.033421 4.671 67.0541 2.241 69.044563 2.531 79.053978 2.791 81.044563 1.629 81.069778 5.318 83.060234 1.736 84.08065 100.0 84.086235 1.983 86.096275 13.041 91.0541 5.041 93.069748 6.65 95.085396 4.456 98.096306 32.291 105.069847 7.874 107.085464 7.057 109.101112 2.454 110.09655 1.973 113.034462 2.493 117.069923 2.738 119.085396 4.743 121.101082 2.702 122.096596 3.431 123.042725 18.954 124.112053 15.78 126.127678 67.991997 131.085724 3.753 133.101303 3.299 135.116928 2.65 136.112015 1.714 138.04126 2.958 138.127579 6.73 140.106964 12.405 143.085602 2.987 145.101471 4.571 147.117004 7.749 149.13269 3.711 157.101608 2.829 159.116867 4.366 161.132645 4.662 166.072571 10.334 171.117126 1.654 173.519821 3.055 174.12793 2.711 176.143982 2.742 188.143082 1.53 190.159363 7.498 196.133759 3.616 197.132202 1.826 199.148483 1.998 211.148117 1.538 213.164566 2.482 253.196091 1.954 255.211197 1.567 338.285889 7.742 356.296021 14.84 421.36084 2.296 481.379211 1.757 END IONS BEGIN IONS TITLE=CCMSLIB00010139644 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139644 SCANS=9920 46.065002 8.592 126.127556 7.845 138.040863 4.973 149.712723 3.677 166.072433 16.742001 173.528809 7.42 183.099243 100.0 183.118011 3.849 184.082977 6.366 597.465881 39.244999 END IONS BEGIN IONS TITLE=CCMSLIB00010139645 PEPMASS=597.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rapacuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 INCHI=InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 INCHIAUX=HTIKWNNIPGXLGM-YLINKJIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139645 SCANS=9921 46.065041 1.887 57.033371 2.561 81.069977 1.384 84.080566 45.127998 86.096176 6.289 95.08567 1.4 98.09626 9.276 105.069847 1.594 107.085365 1.997 113.034798 1.479 123.04258 7.227 124.112045 8.886 126.127625 100.0 126.136841 1.557 137.120422 1.69 138.04126 4.75 138.127747 2.526 140.106766 1.661 145.101349 1.831 147.117065 3.536 149.13266 2.635 159.117203 1.542 161.132782 2.916 166.072632 20.049 168.138748 4.263 173.519485 2.669 184.083328 4.023 190.159134 1.411 196.133743 3.111 199.148041 1.281 253.195908 1.827 255.211731 2.308 338.285828 13.725 356.296204 16.914 398.308105 2.726 412.3237 1.798 481.383911 2.676 555.420471 3.007 END IONS BEGIN IONS TITLE=CCMSLIB00010139646 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139646 SCANS=9922 45.118664 1.256 45.121227 2.147 91.054062 2.369 107.048782 1.408 109.044655 6.793 111.022758 1.585 122.014862 3.284 123.02269 1.707 125.015205 5.205 128.061798 6.091 133.044449 1.377 141.069733 2.365 146.014832 2.728 147.0224 1.313 149.70015 1.814 149.709488 2.807 149.711517 3.527 149.714661 3.284 149.717316 4.153 149.719894 2.975 149.722717 2.692 150.01033 13.425 151.054077 2.645 152.061829 6.795 153.069763 2.885 157.044601 1.93 159.023529 1.5 160.068207 6.317 161.038818 2.28 163.054031 6.174 166.064545 1.888 168.056961 6.197 169.064911 2.602 170.014969 2.537 170.052658 3.224 171.022827 1.664 173.076645 1.782 173.518936 2.017 173.521286 2.326 173.5242 2.188 173.527374 1.965 173.531235 1.575 174.047134 1.358 177.056946 1.74 178.064972 4.369 179.059494 1.325 179.07341 1.955 181.045044 2.674 182.052689 3.155 183.060501 26.000999 185.038589 5.698 186.0466 3.374 187.05423 15.189 188.043732 3.678 188.062408 1.903 189.050949 1.778 189.069885 9.235 190.059479 2.753 195.022827 1.319 196.076065 1.616 198.046539 2.37 198.071411 1.391 200.061966 7.158 201.033722 2.719 201.050629 2.521 201.070084 2.971 202.077713 11.993 203.066559 28.162001 208.055679 3.821 209.038879 2.474 210.046371 2.008 211.054352 13.837 212.062088 4.043 213.069992 36.948002 214.065353 4.759 215.054398 4.552 215.085648 38.337002 216.061874 3.88 219.044815 2.684 220.030914 3.771 221.038406 2.802 222.04657 12.483 223.054306 5.087 224.027359 3.718 224.062225 15.082 225.070038 6.87 225.077667 1.458 226.077805 62.938 227.070465 1.424 227.072754 1.808 227.085129 20.222 227.088181 1.394 228.063583 3.622 228.066772 1.782 228.093399 78.367996 229.070328 2.732 229.10112 3.548 233.076263 2.075 235.054367 3.057 235.060547 5.626 236.062012 1.969 237.069931 7.896 238.06543 11.003 239.085052 4.497 240.080795 33.771 241.088577 2.453 242.052887 1.699 242.096497 4.269 244.068497 2.035 248.099319 4.799 249.046463 1.823 249.056763 2.09 250.05423 3.736 251.072906 5.304 252.080688 7.338 253.088699 27.836 254.09639 90.761002 255.05957 2.375 255.074295 1.584 255.104218 61.367001 256.087341 3.217 256.112305 4.469 257.075989 5.594 262.061035 2.286 263.062256 14.281 264.080627 4.933 275.110931 5.842 276.092834 1.373 277.065674 5.589 282.091217 1.646 283.067963 1.813 283.099457 7.661 285.093201 1.717 288.057709 1.752 289.066986 2.314 290.073456 63.182999 291.081543 7.484 292.090027 4.321 293.052704 1.641 310.080322 1.745 318.067871 5.408 320.063843 1.532 321.071991 1.488 338.074097 13.327 340.069977 2.832 347.068115 6.781 360.076385 4.123 361.083374 4.699 406.081848 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139647 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139647 SCANS=9923 45.118664 1.256 45.121227 2.147 91.054062 2.369 107.048782 1.408 109.044655 6.793 125.015205 5.205 141.069733 2.365 150.01033 13.425 152.062317 1.471 153.069763 2.885 160.068207 6.317 166.064545 1.888 168.056961 6.197 170.05275 2.446 173.076645 1.782 173.519531 1.852 173.521759 1.961 173.523834 2.076 173.527313 1.851 173.531021 1.575 178.065079 2.641 179.07341 1.955 183.060501 15.907 189.050949 1.778 190.059479 2.753 198.071411 1.391 201.033722 2.719 203.066605 20.249001 215.054398 4.552 215.085663 15.227 216.061874 3.88 219.044815 2.684 224.027359 3.718 225.077667 1.458 227.085312 1.374 228.062866 2.028 228.093552 17.018 229.070007 1.387 229.101349 1.501 235.060547 5.626 240.080917 10.749 241.088882 1.789 242.096497 4.269 248.099319 4.799 249.046524 1.823 250.05423 3.736 253.088699 1.432 254.096527 24.427 255.074295 1.584 255.104279 29.042999 256.087677 2.321 263.062164 14.281 275.110931 5.842 276.092834 1.373 277.065674 5.589 282.091217 1.646 283.067963 1.813 283.099457 7.661 285.093201 1.717 289.065948 2.203 290.073425 47.701 291.081573 4.189 292.09024 4.321 293.052795 1.488 310.080322 1.745 318.067871 5.408 320.063843 1.532 321.071991 1.488 338.074097 13.327 340.069977 2.832 347.068115 6.781 360.076385 4.123 361.083374 4.699 406.081848 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139648 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139648 SCANS=9924 91.054062 4.967 107.048782 2.953 109.044655 14.24 125.015205 10.911 141.069733 4.959 150.01033 28.143 152.062317 3.083 153.069763 6.049 160.068207 13.243 166.064545 3.958 168.056961 12.991 170.05275 5.127 173.076645 3.737 173.521759 4.111 173.527313 3.879 173.531021 3.301 178.065079 5.536 179.07341 4.099 183.060501 33.347 189.050949 3.728 190.059479 5.771 198.071411 2.915 201.033722 5.699 203.066605 42.449001 215.054398 9.543 215.085663 31.923 216.061874 8.135 219.044815 5.626 224.027359 7.794 225.077667 3.057 227.085312 2.88 228.062866 4.251 228.093552 35.674999 229.070007 2.907 229.101349 3.146 235.060547 11.794 240.080917 22.534 241.088882 3.751 242.096497 8.95 248.099319 10.06 249.046524 3.823 250.05423 7.832 253.088699 3.002 254.096527 51.208 255.074295 3.321 255.104279 60.886002 256.087677 4.866 263.062164 29.938 275.110931 12.248 276.092834 2.878 277.065674 11.717 282.091217 3.451 283.067963 3.8 283.099457 16.059999 285.093201 3.599 289.065948 4.619 290.073425 100.0 291.081573 8.782 292.09024 9.058 293.052795 3.12 310.080322 3.659 318.067871 11.337 320.063843 3.212 321.071991 3.119 338.074097 27.938 340.069977 5.938 347.068115 14.216 360.076385 8.644 361.083374 9.851 406.082092 9.305 END IONS BEGIN IONS TITLE=CCMSLIB00010139649 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139649 SCANS=9925 45.118664 1.256 45.121227 2.147 173.519531 1.852 173.523834 2.076 406.081848 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139650 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139650 SCANS=9926 91.054054 5.663 107.048782 3.367 109.044769 16.237 125.015335 12.44 141.069733 5.654 150.010376 31.729 152.062317 3.515 153.069702 6.897 160.068298 15.1 168.057037 14.812 170.053101 4.696 173.076645 4.261 173.527313 4.423 178.064972 6.312 179.073273 4.674 183.060532 38.021 189.050797 3.857 190.059296 6.459 198.071411 3.324 201.033783 6.498 203.06662 48.398998 215.054291 9.633 215.085663 36.397999 216.06189 5.713 219.044479 5.381 224.027603 8.886 225.077667 3.485 227.085312 3.284 228.062531 4.847 228.093414 40.676998 229.070007 3.315 235.060501 13.448 240.080933 25.693001 241.088882 4.276 242.096359 8.361 248.099319 11.47 249.047256 4.359 250.054092 8.93 253.088699 3.423 254.096375 53.775002 255.074295 3.787 255.104172 69.363998 256.087738 3.919 263.062103 31.146 275.110657 11.388 276.092834 3.281 277.065521 13.359 282.091217 3.935 283.067963 4.333 283.099213 13.945 289.065796 3.788 290.073151 100.0 291.081757 9.646 292.089935 8.674 293.052795 3.557 318.067261 12.875 320.063843 3.663 338.073761 28.766001 340.069855 4.339 347.067932 16.108 360.075745 8.982 361.083282 10.122 406.08136 10.61 END IONS BEGIN IONS TITLE=CCMSLIB00010139651 PEPMASS=406.082 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=MCE-DRUG NAME=BPN14770 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28) INCHIAUX=LTSUMTMGJHPGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139651 SCANS=9927 45.118664 1.256 45.121227 2.147 173.519531 1.852 406.081757 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139652 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139652 SCANS=9928 42.03389 0.208 44.04937 0.803 45.033356 0.362 50.015133 0.319 51.022926 0.632 53.038635 0.232 55.017735 0.404 56.049355 1.04 57.277618 0.177 59.048946 0.912 63.022903 0.732 65.038536 9.388 67.054001 0.806 68.049393 0.252 70.064987 1.167 74.015022 0.915 75.022865 0.6 76.03067 0.918 77.038498 0.658 78.046333 0.937 79.053955 1.211 80.049431 0.34 81.069534 0.558 85.028145 0.41 86.015022 0.474 87.022858 0.905 87.043907 0.336 89.038513 0.644 91.054169 15.579 95.049042 2.736 96.080544 1.207 97.06472 0.352 98.015038 1.492 99.022842 0.725 100.03067 0.528 101.038506 0.421 102.046356 1.487 103.054146 0.77 105.044716 0.366 105.069809 0.215 106.065086 0.707 107.072937 0.851 108.080658 0.356 109.064522 0.839 110.015045 0.307 111.02285 0.848 113.038475 0.631 115.054138 2.049 116.049469 0.225 116.062019 0.368 117.057289 0.198 117.069832 0.366 118.064888 0.509 119.049072 3.998 119.999306 0.194 121.007133 0.323 122.015015 1.64 123.022812 1.133 123.079971 0.338 124.030724 0.336 125.038544 0.44 125.059441 1.77 126.046349 3.217 127.054161 1.179 128.049393 1.729 128.061981 2.206 129.044586 0.332 129.069809 1.854 130.04126 0.649 130.065063 0.553 131.048996 1.222 131.072906 0.194 132.056976 0.154 133.052231 0.287 133.064453 0.432 134.059921 0.162 135.022827 0.173 135.043915 1.336 136.075424 0.399 137.038559 0.299 137.059708 0.97 139.054199 3.254 139.074814 0.554 140.0495 0.82 140.062057 0.231 140.070572 0.215 141.033463 0.357 141.057205 0.306 141.069794 1.501 142.065109 1.133 142.077652 0.261 143.049026 0.624 143.072906 1.0 143.085449 0.302 144.056915 0.291 144.080719 1.399 145.064713 1.584 145.088394 0.167 146.060013 0.232 147.043976 0.229 148.075638 0.745 149.038589 0.347 149.059616 14.28 149.062408 0.237 149.083466 0.44 149.705673 0.34 149.710831 0.202 149.713593 0.554 149.716293 0.919 149.71936 0.373 149.725204 0.182 149.729065 0.322 150.046371 8.712 150.091232 4.89 151.054199 0.8 151.075073 0.487 152.049515 0.255 152.061996 19.434 152.064789 0.268 153.057327 0.67 153.069809 3.408 154.065063 8.358 154.077591 0.229 155.049149 0.274 155.060287 0.691 155.072891 1.073 155.085251 1.514 156.044266 0.54 156.056885 0.339 156.080734 3.733 157.064804 1.004 157.088562 1.06 158.059982 0.505 158.09642 1.501 159.043961 0.763 159.0802 0.177 159.104233 0.77 160.051865 0.576 160.075638 0.21 161.059494 0.861 165.069885 1.417 166.077637 0.19 167.04924 0.18 167.073074 0.447 167.085617 0.519 168.080841 1.144 169.06485 0.578 169.088623 0.575 170.060089 0.961 170.096466 12.804 171.044113 0.351 171.067871 0.354 171.080597 0.58 171.104324 6.775 172.039307 0.211 172.05191 1.162 172.075729 1.811 172.107681 0.174 172.112137 10.967 173.047195 0.218 173.059708 1.417 173.083664 0.168 173.120056 0.213 173.516235 0.34 173.521698 0.404 173.522644 0.359 173.524811 0.616 173.527206 0.327 174.054977 0.673 174.091324 0.294 176.070572 0.85 178.065109 0.163 178.077744 0.168 179.085358 0.687 180.080872 0.804 181.064789 1.877 181.101318 0.681 182.060165 0.227 182.072815 0.408 182.096542 0.234 183.068008 0.549 183.080551 1.357 183.104202 0.215 184.07576 0.901 184.112137 0.46 185.059738 1.962 185.083603 0.377 186.054993 5.684 186.067627 2.318 186.091415 0.906 186.127701 0.189 187.06279 1.156 187.075455 3.219 187.099213 0.224 190.049866 0.314 190.085754 0.552 191.085648 0.888 192.080719 0.259 193.088654 0.505 194.072845 0.435 194.096466 0.168 195.080215 0.62 196.075653 0.214 196.112167 0.216 197.059753 0.576 197.096054 0.43 198.054886 0.617 198.091385 2.508 198.127914 0.772 199.062744 0.515 199.075348 1.029 199.099274 0.312 200.070648 3.115 200.083282 0.209 200.10704 7.588 201.054352 0.538 201.078537 1.011 201.114868 1.487 202.086151 1.592 203.094223 0.658 204.101868 0.348 206.096237 0.199 207.080826 0.398 207.104431 0.277 208.075943 0.274 208.112152 0.805 209.060028 0.813 209.096161 1.74 210.067703 0.467 210.091187 0.312 211.062973 0.824 211.075439 1.461 212.070755 1.105 212.083466 0.298 212.10733 0.46 213.078613 1.579 213.091171 1.437 214.086411 27.419001 214.098587 0.155 214.123032 0.783 215.07019 1.014 216.102585 0.404 219.079803 0.401 222.067886 0.376 222.091904 0.192 223.075668 1.089 224.071213 0.512 224.106995 0.192 225.078751 0.291 225.090561 1.078 225.09317 0.324 226.086517 2.397 226.122864 2.259 227.058029 0.343 227.070496 0.393 227.09433 4.518 227.106796 0.415 228.065735 0.796 228.097 0.226 228.102112 16.570999 228.138153 0.165 229.073608 0.805 229.086365 3.268 229.096436 0.441 229.099167 0.381 229.109879 73.084 229.120605 0.513 229.123108 0.395 229.129669 0.433 230.08107 0.351 230.117737 6.616 236.107208 0.696 237.078568 0.201 237.091125 3.646 238.086609 0.798 238.122574 0.313 239.070526 2.955 239.106094 0.857 240.102234 1.077 241.085709 0.895 242.081558 0.719 242.117722 3.87 249.090088 0.398 250.086349 0.615 251.094193 0.353 251.104996 0.785 252.102676 0.357 253.084702 0.42 253.110794 0.36 254.117722 2.543 255.100113 0.567 255.125427 0.194 256.097198 0.903 256.133301 2.947 264.101898 0.42 266.094452 0.196 266.117615 11.276 267.101257 0.812 267.125702 1.435 268.097046 0.411 269.104919 0.191 270.112823 0.846 282.113647 0.351 283.1203 0.199 284.109406 0.221 284.128296 39.188 284.146454 0.233 298.144104 1.878 316.068665 0.666 316.15448 100.0 316.320557 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010139653 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139653 SCANS=9929 44.049328 0.803 45.033356 0.362 55.017567 0.404 56.049263 1.04 59.048946 0.912 67.054001 0.806 70.064842 1.167 79.053909 1.211 81.069534 0.558 85.028145 0.41 87.043907 0.336 91.053909 1.961 95.048767 0.561 96.080475 1.207 97.06472 0.352 103.054077 0.557 108.080605 0.356 109.064522 0.839 115.053864 0.864 118.064888 0.509 119.04895 1.51 123.079971 0.338 125.059441 1.77 129.069733 1.128 131.048904 1.222 133.064453 0.432 135.043869 1.336 136.075424 0.399 139.074814 0.554 141.069717 0.656 143.04895 0.624 145.064423 0.422 149.059509 6.943 150.091064 1.992 151.075073 0.487 153.069809 1.164 155.085175 1.514 157.064835 1.004 159.043732 0.763 160.051758 0.352 161.059402 0.861 165.06987 1.417 167.085632 0.519 169.06485 0.578 170.096588 0.523 171.080704 0.58 171.104263 1.111 172.051712 0.389 172.112122 1.654 173.059631 1.417 173.516235 0.34 173.520416 0.404 173.524963 0.616 173.527206 0.327 174.054794 0.673 176.070572 0.85 179.085312 0.687 181.064789 1.877 181.101318 0.681 182.0728 0.408 183.080566 1.357 185.059677 1.962 186.067719 0.823 187.075516 3.219 190.085754 0.552 191.085739 0.888 194.072845 0.435 195.08017 0.62 197.059677 0.576 197.096054 0.43 198.091339 0.982 198.128006 0.772 199.075317 1.029 200.070908 0.787 200.10704 1.224 201.054199 0.538 202.086029 1.592 204.101868 0.348 207.080826 0.398 208.112122 0.674 209.060257 0.813 209.096176 1.74 210.067688 0.467 211.075363 1.461 212.107773 0.392 213.091202 1.437 214.086655 7.086 214.123413 0.576 215.070145 1.014 216.102585 0.404 219.079803 0.401 222.067886 0.376 223.075653 1.089 224.071991 0.512 225.090561 1.078 225.09317 0.324 226.086609 1.483 226.12291 2.259 227.09433 1.625 228.102234 5.305 229.087021 1.849 229.109909 28.080999 229.129669 0.433 230.117722 3.938 236.107712 0.583 237.091064 3.646 238.08699 0.798 239.070557 2.955 239.106094 0.857 240.102463 1.077 241.08548 0.895 242.081726 0.719 242.11792 3.599 249.090088 0.398 251.104996 0.785 252.103958 0.357 253.084702 0.42 253.110794 0.36 254.117706 2.543 255.100113 0.567 256.097321 0.903 256.13327 2.947 266.117584 4.051 267.100677 0.582 267.126526 0.517 268.096954 0.411 270.112823 0.846 282.114166 0.351 284.128357 21.799999 298.144104 1.878 316.068665 0.666 316.15448 100.0 316.320557 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010139654 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139654 SCANS=9930 44.049286 4.228 45.033356 1.908 55.017567 2.129 56.04924 5.473 59.048893 4.799 67.053986 4.245 70.064857 6.144 79.053925 6.375 81.069534 2.939 85.028145 2.157 91.053902 10.326 95.048767 2.954 96.080513 6.355 97.06472 1.851 103.054077 2.934 108.080605 1.875 109.064499 4.417 115.053864 4.547 118.064888 2.682 119.048935 7.948 125.059418 7.144 129.069733 5.941 131.04892 6.433 133.06456 2.277 135.043854 7.034 136.075623 2.101 139.07486 2.021 141.069717 3.454 143.04895 3.286 145.064423 2.223 149.059586 25.254 150.091156 10.487 151.075562 1.847 153.069809 6.129 155.085281 7.969 157.064835 5.285 159.043564 4.018 160.051758 1.855 161.05954 4.533 165.06987 7.46 167.085632 2.73 169.06485 3.044 170.096588 2.753 171.080704 3.055 171.104263 5.851 172.051712 2.049 172.112137 8.708 173.059723 7.459 173.524963 3.245 174.054993 3.543 176.070786 4.476 179.085312 3.618 181.064865 9.883 181.101532 3.583 182.0728 2.15 183.080643 7.146 185.059875 10.329 186.067719 4.333 187.075653 16.948999 191.085815 4.673 194.072845 2.288 195.080246 3.265 197.060059 3.03 197.096237 2.264 198.0914 5.168 198.12822 4.063 199.075531 5.419 200.070969 4.145 200.107071 6.443 201.054733 2.832 202.086502 7.003 207.080826 2.093 208.112228 3.551 209.060303 4.278 209.096436 6.729 210.067688 2.459 211.075851 5.594 212.107773 2.065 213.091431 4.935 214.086761 37.306999 214.123703 3.033 215.070786 1.883 216.102585 2.124 222.067886 1.978 223.075729 5.733 224.071991 2.698 225.09317 1.707 226.086975 7.805 226.123199 9.359 227.094696 5.461 228.102448 27.926001 229.110229 100.0 230.118256 5.785 236.108521 2.575 237.091309 6.019 238.087387 4.203 239.070923 7.321 240.102768 5.672 242.081879 3.353 242.118362 12.066 252.103958 1.877 254.118256 6.939 256.097809 2.773 256.134186 6.992 266.118347 8.797 267.126068 2.721 268.096954 2.166 270.113037 4.456 282.114166 1.85 284.129547 11.156 END IONS BEGIN IONS TITLE=CCMSLIB00010139655 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139655 SCANS=9931 149.059677 0.35 173.516235 0.34 173.520416 0.404 229.109787 1.515 230.117661 1.034 237.09166 0.492 239.071152 0.344 266.11734 0.36 284.128418 11.86 298.144501 1.065 316.068665 0.666 316.15451 100.0 316.320557 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010139656 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139656 SCANS=9932 44.049374 2.385 56.049286 3.443 59.049076 1.384 67.054031 1.635 70.064827 3.416 79.053879 1.84 87.043907 1.196 91.053963 1.608 96.080429 3.783 109.064545 2.894 119.048988 2.25 123.079971 1.205 125.059456 6.303 131.048859 1.48 133.064301 1.172 135.043884 3.042 136.075211 1.324 139.074783 1.971 149.059448 24.726 150.090958 5.527 151.074722 1.734 155.084717 1.362 157.064819 1.346 159.044006 1.582 161.059235 2.425 172.11203 1.621 173.059509 4.349 173.527206 1.163 174.054535 1.86 176.070328 2.659 181.064529 2.053 181.101105 2.366 183.080399 2.164 185.059357 4.475 187.075348 10.529 190.085754 1.967 191.085632 2.064 195.080093 1.931 197.059021 1.188 197.09581 1.142 198.091202 1.413 198.12764 1.637 199.075043 2.896 200.070831 1.789 200.106964 1.418 201.053619 1.785 202.085632 5.669 204.101868 1.238 208.111938 1.31 209.060165 1.801 209.095978 6.198 211.075012 5.202 213.091049 5.116 214.086273 7.129 214.123032 1.541 215.069916 3.611 219.079803 1.427 223.075562 3.795 225.090561 3.839 226.086212 5.046 226.122681 8.046 227.094086 5.786 228.101959 14.79 229.087021 6.585 229.109695 100.0 229.129669 1.541 230.117584 14.024 236.107025 2.074 237.090897 12.982 238.086533 2.45 239.070312 10.525 239.106094 3.052 240.102142 3.785 241.08548 3.188 242.081604 2.561 242.11763 12.817 249.090088 1.417 251.104996 2.795 253.084702 1.495 253.110794 1.282 254.117416 9.055 255.100113 2.019 256.097015 3.214 256.132874 10.496 266.117279 14.425 267.100677 2.074 267.127106 1.475 270.112549 2.218 284.128174 77.632004 298.14389 6.689 316.154297 22.906 END IONS BEGIN IONS TITLE=CCMSLIB00010139657 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139657 SCANS=9933 44.049286 4.228 45.033356 1.908 55.017567 2.129 56.04924 5.473 59.048893 4.799 67.053986 4.245 70.064857 6.144 79.053925 6.375 81.069534 2.939 85.028145 2.157 91.053902 10.326 95.048767 2.954 96.080513 6.355 97.06472 1.851 103.054077 2.934 108.080605 1.875 109.064499 4.417 115.053864 4.547 118.064888 2.682 119.048935 7.948 125.059418 7.144 129.069733 5.941 131.04892 6.433 133.06456 2.277 135.043854 7.034 136.075623 2.101 139.07486 2.021 141.069717 3.454 143.04895 3.286 145.064423 2.223 149.059555 25.254 150.091156 10.487 151.075562 1.847 153.069809 6.129 155.085281 7.969 157.064835 5.285 159.043564 4.018 160.051758 1.855 161.05954 4.533 165.06987 7.46 167.085632 2.73 169.06485 3.044 170.096588 2.753 171.080704 3.055 171.104263 5.851 172.051712 2.049 172.112137 8.708 173.059723 7.459 173.524963 3.245 174.054993 3.543 176.070786 4.476 179.085312 3.618 181.064865 9.883 181.101532 3.583 182.0728 2.15 183.080643 7.146 185.059875 10.329 186.067719 4.333 187.075638 16.948999 191.085815 4.673 194.072845 2.288 195.080246 3.265 197.060059 3.03 197.096237 2.264 198.0914 5.168 198.12822 4.063 199.075531 5.419 200.070969 4.145 200.107071 6.443 201.054733 2.832 202.086502 7.003 207.080826 2.093 208.112228 3.551 209.060303 4.278 209.096436 6.729 210.067688 2.459 211.075851 5.594 212.107773 2.065 213.091431 4.935 214.086761 37.306999 214.123703 3.033 215.070786 1.883 216.102585 2.124 222.067886 1.978 223.075729 5.733 224.071991 2.698 225.09317 1.707 226.086975 7.805 226.123199 9.359 227.094696 5.461 228.102478 27.926001 229.110245 100.0 230.118256 5.785 236.108521 2.575 237.091309 6.019 238.087387 4.203 239.070923 7.321 240.102768 5.672 242.081879 3.353 242.118362 12.066 252.103958 1.877 254.118256 6.939 256.097809 2.773 256.134186 6.992 266.118347 8.797 267.126068 2.721 268.096954 2.166 270.113037 4.456 282.114166 1.85 284.129456 11.156 END IONS BEGIN IONS TITLE=CCMSLIB00010139658 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139658 SCANS=9934 149.059677 0.35 173.520416 0.404 229.109787 1.515 230.117661 1.034 237.09166 0.492 239.071152 0.344 266.11734 0.36 284.12851 11.86 298.144501 1.065 316.068665 0.666 316.154541 100.0 316.320221 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010139659 PEPMASS=316.154 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=MCE-DRUG NAME=Cephalotaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 INCHI=InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 INCHIAUX=YMNCVRSYJBNGLD-KURKYZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139659 SCANS=9935 44.049374 2.385 56.049286 3.443 59.049076 1.384 67.054031 1.635 70.064827 3.416 79.053879 1.84 87.043907 1.196 91.053963 1.608 96.080429 3.783 109.064545 2.894 119.048988 2.25 123.079971 1.205 125.05941 6.303 131.048859 1.48 133.064301 1.172 135.043884 3.042 136.075211 1.324 139.074783 1.971 149.059402 24.726 150.090958 5.527 151.074722 1.734 155.084717 1.362 157.064819 1.346 159.044006 1.582 161.059235 2.425 172.11203 1.621 173.059509 4.349 174.054535 1.86 176.070328 2.659 181.064529 2.053 181.101105 2.366 183.080399 2.164 185.059357 4.475 187.075256 10.529 190.085754 1.967 191.085632 2.064 195.080093 1.931 197.059021 1.188 197.09581 1.142 198.091202 1.413 198.12764 1.637 199.075043 2.896 200.070831 1.789 200.106964 1.418 201.053619 1.785 202.085632 5.669 204.101868 1.238 208.111938 1.31 209.060165 1.801 209.095978 6.198 211.075012 5.202 213.091049 5.116 214.086136 7.129 214.123032 1.541 215.069916 3.611 219.079803 1.427 223.075562 3.795 225.090561 3.839 226.086212 5.046 226.122681 8.046 227.094086 5.786 228.101883 14.79 229.087021 6.585 229.109634 100.0 229.129669 1.541 230.117569 14.024 236.107025 2.074 237.090836 12.982 238.086533 2.45 239.070129 10.525 239.106094 3.052 240.102142 3.785 241.08548 3.188 242.081604 2.561 242.117447 12.817 249.090088 1.417 251.104996 2.795 253.084702 1.495 253.110794 1.282 254.117416 9.055 255.100113 2.019 256.097015 3.214 256.132874 10.496 266.117279 14.425 267.100677 2.074 267.127106 1.475 270.112549 2.218 284.128082 77.632004 298.14389 6.689 316.154114 22.906 END IONS BEGIN IONS TITLE=CCMSLIB00010139660 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139660 SCANS=9936 43.02914 0.639 50.01516 0.421 51.022949 15.163 53.038578 3.473 54.033844 2.535 57.044792 0.269 60.02441 1.312 63.022907 0.32 65.038513 0.495 67.02906 0.722 68.013123 0.279 69.044731 0.328 77.038513 20.282 78.046341 0.544 79.054131 38.647999 79.056923 0.37 80.013107 0.42 81.033432 0.258 81.04467 6.742 83.029114 0.349 89.038483 1.311 93.069901 0.249 95.049065 47.796001 95.051819 0.644 101.019699 0.311 102.046341 1.116 103.054138 38.837002 103.05761 0.522 103.062141 0.493 104.062012 0.363 105.044647 7.766 105.065643 0.498 105.069771 100.0 105.073051 1.137 105.076538 1.094 105.082031 0.586 107.024017 0.831 107.029114 0.33 108.055573 0.424 110.023567 0.299 113.019623 0.273 113.039726 0.765 114.033798 0.329 115.04158 0.73 115.054207 0.356 118.041229 0.448 118.064995 0.264 121.064766 1.879 123.035233 0.44 125.019737 0.521 125.0345 0.379 125.038559 0.583 126.027481 0.871 126.046257 0.325 127.035332 17.731001 127.054153 0.914 128.049454 0.584 129.044601 0.26 131.049042 27.846001 131.060333 0.987 133.025955 0.421 133.032272 0.244 140.049393 0.332 141.044739 0.704 143.030426 0.32 143.03653 1.894 145.02594 21.347 145.04483 0.336 145.064728 0.882 149.059555 75.138 149.070648 1.129 149.087219 0.569 149.705597 0.355 149.710068 0.338 149.712982 0.625 149.716217 1.611 149.719254 0.68 149.720978 0.554 149.728104 0.395 150.029877 0.316 151.035385 2.087 152.030716 0.457 152.045502 0.977 152.049438 0.586 153.033615 0.562 153.044601 0.442 153.057266 0.578 155.030334 0.317 155.049118 0.256 155.060257 0.651 156.044327 0.376 157.026108 0.321 157.032333 0.456 158.04007 2.332 159.041656 0.333 161.020905 2.803 163.036438 0.486 163.055389 0.694 164.03067 0.314 165.051193 0.49 167.030548 0.456 167.047943 0.533 170.040222 0.257 170.060211 1.009 170.07132 0.256 171.047943 0.317 171.055466 0.252 172.036911 0.632 172.055695 1.541 173.032211 0.623 173.039398 0.684 173.051071 1.274 173.520859 0.884 173.524109 1.017 173.527008 0.935 173.531494 0.672 173.533524 0.527 175.042984 1.446 176.030746 1.935 177.038589 3.023 178.046432 1.122 180.044327 0.477 180.05571 0.543 181.039658 0.333 182.059967 0.424 182.071243 0.262 183.055313 0.709 185.027191 2.264 186.035049 2.847 189.015839 17.479 189.045944 0.377 191.04158 0.781 191.05423 0.533 192.025543 0.403 194.041504 0.942 195.049042 1.387 196.036713 0.246 197.044754 0.253 198.04631 0.245 199.036469 0.298 200.031815 0.233 200.050674 0.976 200.06189 0.762 201.045975 0.635 205.033508 1.177 206.041367 0.475 208.050674 0.318 210.06636 17.194 213.022415 0.727 213.052216 0.307 214.030075 6.03 215.031311 0.245 218.061432 0.619 219.036499 0.343 226.061356 1.091 228.045578 0.388 228.056839 2.273 233.028183 0.276 233.039902 0.426 234.04744 0.469 240.027222 0.32 241.047607 0.255 242.042496 4.534 248.063171 13.067 254.05632 2.572 256.05188 1.662 259.055359 0.296 269.053619 5.979 272.066956 4.036 274.062622 3.04 275.050415 0.515 276.058319 4.041 278.053925 1.38 294.068726 0.54 296.034821 0.381 296.044281 0.327 296.064331 54.627998 296.083618 0.39 296.103271 0.585 297.067413 0.268 316.070465 73.450996 336.07666 6.69 464.122864 3.993 484.129333 4.224 END IONS BEGIN IONS TITLE=CCMSLIB00010139661 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139661 SCANS=9937 51.022865 0.635 53.038349 0.568 54.033764 0.509 77.038437 2.192 79.05397 16.753 81.044479 2.39 95.048874 5.559 103.054001 16.176001 103.062141 0.656 105.044357 0.824 105.069649 84.028999 105.077042 1.456 105.082031 0.78 121.064949 0.596 127.035255 4.595 131.048981 26.660999 145.026001 0.795 149.059494 100.0 149.070648 1.503 149.087219 0.757 152.0495 0.613 170.060455 0.798 172.055679 2.002 173.03833 0.592 173.520187 1.176 173.522568 1.218 173.52742 1.244 173.531494 0.895 173.533524 0.702 180.044083 0.581 185.027115 1.458 186.035248 0.611 189.0159 5.884 195.049072 1.778 200.050827 0.873 210.066544 18.993 213.022995 0.929 214.030167 6.63 218.061768 0.7 226.061493 1.057 228.056656 2.987 242.042587 5.221 248.063461 15.937 254.056702 3.423 256.052216 2.212 269.054047 7.382 272.067505 3.67 274.062897 3.949 276.058716 5.379 278.054413 1.209 294.068634 0.719 296.034821 0.507 296.064758 37.909 296.103271 0.779 316.070465 97.754997 336.07666 8.904 464.122864 5.314 484.129333 5.621 END IONS BEGIN IONS TITLE=CCMSLIB00010139662 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139662 SCANS=9938 51.022865 0.756 53.038349 0.676 54.033764 0.606 77.038437 2.608 79.05397 19.937 81.044479 2.844 95.048874 6.616 103.054001 19.250999 103.062141 0.781 105.044357 0.981 105.069656 100.0 105.077042 1.733 105.082031 0.928 121.064949 0.71 127.035255 5.469 131.048981 31.728001 145.026001 0.946 149.059616 40.438999 152.0495 0.729 170.060455 0.949 172.055679 2.383 173.03833 0.705 173.520187 1.399 173.52742 1.48 180.044083 0.691 185.027115 1.736 186.035248 0.727 189.0159 7.002 195.049072 2.115 200.050827 1.039 210.066544 22.603001 213.022995 1.105 214.030167 7.89 218.061768 0.833 226.061493 1.258 228.056656 3.554 242.042587 6.213 248.063461 18.966 254.056702 4.073 256.052216 2.633 269.054047 8.786 272.067505 4.368 274.062897 4.7 276.058716 6.401 278.054413 1.439 294.068634 0.856 296.034821 0.604 296.065155 37.790001 296.103271 0.927 316.070953 0.959 END IONS BEGIN IONS TITLE=CCMSLIB00010139663 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139663 SCANS=9939 105.069641 9.683 131.048996 4.735 149.059525 100.0 149.070648 1.503 149.087219 0.757 173.522568 1.218 296.064453 37.909 316.070465 97.754997 336.076691 4.472 464.124298 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010139664 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139664 SCANS=9940 105.069305 1.539 149.059311 67.348 173.531494 1.61 173.533524 1.263 296.064728 4.384 316.070435 100.0 336.07663 16.021 464.12265 9.561 484.129333 10.114 END IONS BEGIN IONS TITLE=CCMSLIB00010139665 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139665 SCANS=9941 51.022865 0.756 53.038349 0.676 54.033764 0.606 77.038437 2.608 79.053963 19.937 81.044479 2.844 95.048889 6.616 103.054008 19.250999 103.062141 0.781 105.044357 0.981 105.069656 100.0 105.077042 1.733 105.082031 0.928 121.064949 0.71 127.035255 5.469 131.048996 31.728001 145.026001 0.946 149.059616 40.438999 152.0495 0.729 170.060455 0.949 172.055679 2.383 173.03833 0.705 173.52742 1.48 180.044083 0.691 185.027115 1.736 186.035248 0.727 189.0159 7.002 195.049072 2.115 200.050827 1.039 210.066498 22.603001 213.022995 1.105 214.030167 7.89 218.061768 0.833 226.061493 1.258 228.056656 3.554 242.042587 6.213 248.063522 18.966 254.056702 4.073 256.052216 2.633 269.053925 8.786 272.067505 4.368 274.062897 4.7 276.058716 6.401 278.054413 1.439 294.068634 0.856 296.034821 0.604 296.065155 37.790001 296.103271 0.927 316.070953 0.959 END IONS BEGIN IONS TITLE=CCMSLIB00010139666 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139666 SCANS=9942 105.069641 9.683 131.048996 4.735 149.059525 100.0 149.070648 1.503 149.087219 0.757 173.52356 1.218 296.064392 37.909 316.070435 97.754997 336.076691 4.472 464.124298 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010139667 PEPMASS=484.129 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=MCE-DRUG NAME=1369489-71-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 INCHIAUX=MKLKAQMPKHNQPR-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139667 SCANS=9943 105.069305 1.539 149.05928 67.348 173.533524 1.263 296.064728 4.384 316.070374 100.0 336.07663 16.021 464.12265 9.561 484.129333 10.114 END IONS BEGIN IONS TITLE=CCMSLIB00010139668 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139668 SCANS=9944 40.270641 0.113 41.038738 0.283 42.033897 0.85 43.02914 1.935 44.049595 0.372 44.278469 0.128 47.278511 0.179 51.022957 1.23 51.286358 0.161 52.018204 0.217 52.030857 0.117 53.026012 0.332 53.038609 2.568 54.033855 2.255 56.049484 0.362 65.038567 0.913 67.02903 4.398 67.041634 0.233 67.054176 2.766 68.036888 0.37 68.049446 3.115 69.044678 0.771 69.057281 0.52 69.069809 0.238 70.065063 7.77 71.07296 0.146 75.022881 0.149 77.038528 0.259 78.033798 3.928 79.020973 0.777 79.029053 0.335 79.041626 0.389 79.054184 0.182 80.036888 0.364 80.049446 1.739 81.044693 4.493 81.057304 0.227 82.052513 1.422 83.060204 0.293 84.031853 0.2 84.05558 0.136 90.033798 0.276 91.054199 0.98 92.03688 0.172 92.049454 1.406 93.044708 0.832 93.057274 0.541 94.039902 0.239 94.052574 0.279 94.065063 2.091 95.049126 0.846 95.060379 1.451 95.072876 1.146 96.044357 4.571 96.068153 0.209 96.080627 0.231 97.039597 0.144 97.076004 0.174 102.03373 0.126 102.046341 0.104 103.054192 1.213 104.049438 0.501 105.044708 1.559 105.057281 0.174 106.040047 0.143 106.052528 1.747 106.065102 0.619 107.047775 2.345 107.060349 2.445 108.055588 3.579 109.0634 0.153 109.075996 0.653 110.060013 1.061 110.071327 0.245 111.055244 0.539 111.091553 0.278 116.049423 0.184 117.044708 0.872 117.057274 0.917 118.039986 0.279 118.052505 0.245 118.065117 1.202 119.049103 0.117 119.060356 16.424999 119.062447 0.216 119.065422 0.152 120.055611 2.8 120.068184 2.764 120.080765 0.868 121.039597 0.179 121.063393 0.852 121.075989 1.075 122.071259 2.362 122.083794 0.728 122.940605 0.269 123.079041 1.565 123.091415 0.22 128.049454 0.995 129.044708 0.306 130.039963 0.124 130.052536 0.131 130.06514 5.175 131.060379 0.705 131.072937 2.672 132.055634 0.224 132.068207 1.232 132.08075 0.146 133.063492 0.23 133.076019 0.374 134.058716 2.12 134.071259 6.013 135.055267 0.31 135.066513 0.737 135.079224 0.21 135.091614 0.943 136.075684 0.224 136.086914 5.257 137.082214 0.363 137.094833 0.346 138.090103 0.745 138.1026 0.303 143.060394 0.327 144.055634 1.212 144.068146 0.174 144.080795 0.359 145.076019 4.388 146.059967 0.248 146.071289 0.512 146.083832 0.269 146.096451 0.589 147.066544 0.163 147.079086 0.199 147.091675 0.94 148.07431 1.093 148.086884 0.225 148.099472 0.171 149.082153 0.828 149.709457 0.236 149.712952 0.28 149.715866 0.45 149.718719 0.308 149.722702 0.189 149.724792 0.226 149.72963 0.134 150.089981 1.053 150.102646 0.361 151.09787 0.986 152.105621 0.395 152.118057 0.242 152.95134 1.24 153.113525 1.613 154.966873 0.347 155.060349 1.655 156.055695 0.146 156.068192 0.543 157.063507 0.832 158.071243 0.283 159.066544 0.17 160.074341 0.19 160.087067 0.178 161.074219 0.262 161.082214 40.828999 161.086258 0.149 161.087799 0.309 161.09462 0.247 161.107407 1.112 162.082047 0.165 162.090012 25.552999 162.098068 0.132 162.102585 1.775 163.097855 6.475 163.110413 0.267 163.122803 0.115 164.093521 0.115 164.105774 0.446 165.070038 0.115 165.113586 12.564 166.04866 0.253 166.121689 0.247 167.129333 0.269 170.071381 0.578 171.066391 0.1 171.079254 0.329 171.091843 0.48 172.074356 0.158 172.087021 8.951 173.071045 0.199 173.082306 2.482 173.09491 1.821 173.522888 0.215 173.525009 0.287 174.066147 0.165 174.090149 2.811 174.102722 0.471 175.097977 0.958 176.105804 0.152 176.118317 0.227 177.10434 0.305 177.106476 0.23 177.113571 54.43 177.12262 0.364 177.125 0.144 178.078003 0.167 178.109085 0.216 178.134048 1.283 179.129257 0.579 187.097916 1.032 188.105865 0.491 188.118332 9.101 189.070053 0.381 189.100616 0.176 189.103424 0.541 189.105682 0.192 189.109299 0.321 189.113556 77.029999 189.12355 0.551 189.126526 0.208 190.07785 0.243 190.09761 0.616 190.101151 0.229 190.121384 28.181999 190.141708 0.241 191.129181 0.692 194.14006 1.083 198.956787 0.251 202.077942 0.154 203.129593 0.453 204.093521 0.209 205.101303 0.402 205.123047 0.237 205.130005 0.153 205.133377 0.343 205.144897 70.431 205.153717 0.2 205.156311 0.465 205.167816 0.286 206.128906 0.398 206.140198 12.487 206.162552 0.225 207.148193 2.149 222.120682 0.565 222.171646 100.0 222.211304 0.372 222.222809 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010139669 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139669 SCANS=9945 41.038773 0.283 43.029125 0.374 44.049595 0.372 53.038651 0.286 56.049404 0.362 67.028931 4.398 67.054077 1.827 68.049301 1.07 69.044571 0.255 69.069778 0.238 70.06498 7.77 79.020973 0.777 81.044609 0.595 83.060127 0.293 92.049477 0.25 93.044678 0.201 94.064941 2.091 95.049194 0.24 95.0606 0.27 95.07283 1.146 96.080627 0.231 108.055504 1.649 109.07592 0.653 110.059967 0.296 111.091553 0.278 119.060425 1.04 120.068237 0.633 121.063416 0.541 121.07589 0.57 122.071114 0.291 122.083771 0.728 122.940605 0.269 123.07888 0.918 123.091171 0.22 130.065674 0.209 131.07283 0.874 133.076126 0.276 134.058838 0.298 135.066513 0.737 135.079575 0.21 135.091568 0.943 136.075684 0.224 136.086884 5.257 137.082199 0.363 137.094833 0.346 138.090103 0.745 138.102585 0.303 144.081024 0.265 146.096527 0.589 148.086838 0.225 149.082016 0.249 150.089935 0.902 150.102737 0.361 151.09787 0.986 152.105621 0.395 152.118057 0.242 152.95134 1.24 153.113525 1.613 154.966873 0.347 156.068161 0.543 161.082184 3.11 161.107666 0.373 162.089981 8.955 162.101868 0.249 163.097855 1.561 164.105804 0.446 165.113541 8.416 166.121689 0.247 167.129333 0.269 171.091797 0.457 172.087006 0.735 173.094986 1.821 173.525864 0.287 174.102722 0.293 175.097977 0.958 177.113617 14.516 178.13414 0.347 179.129288 0.579 188.118484 1.962 189.113602 10.634 190.101151 0.229 190.121414 9.88 190.141708 0.241 191.128952 0.205 194.14006 1.083 198.956787 0.251 203.129715 0.453 205.123047 0.237 205.144974 19.424999 205.167816 0.286 206.140289 4.412 206.162552 0.225 207.148193 2.149 222.120682 0.565 222.171646 100.0 222.211304 0.372 222.222809 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010139670 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139670 SCANS=9946 41.038773 1.456 43.029125 1.923 44.049595 1.913 53.038651 1.474 56.049404 1.863 67.028931 22.639999 67.054077 9.404 68.049301 5.51 69.044571 1.312 69.069778 1.223 70.06498 40.001999 79.020973 3.999 81.044609 3.062 83.060127 1.51 92.049477 1.289 93.044678 1.036 94.064941 10.765 95.049194 1.236 95.0606 1.389 95.07283 5.901 96.080627 1.188 108.055504 8.487 109.07592 3.362 110.059967 1.524 111.091553 1.432 119.060425 5.354 120.068237 3.26 121.063416 2.788 121.07589 2.933 122.071114 1.499 122.083771 3.749 122.940605 1.386 123.07888 4.726 123.091171 1.132 130.065674 1.074 131.07283 4.501 133.076126 1.421 134.058838 1.535 135.066513 3.793 135.079575 1.079 135.091568 4.857 136.075684 1.152 136.086884 27.063 137.082199 1.869 137.094833 1.78 138.090103 3.836 138.102585 1.558 144.081024 1.365 146.096527 3.031 148.086838 1.159 149.082016 1.284 150.089935 4.641 150.102737 1.859 151.09787 5.075 152.105621 2.031 152.118057 1.246 152.951721 1.162 153.113525 8.302 156.068161 2.794 161.082184 16.011999 161.107666 1.92 162.089981 46.098999 162.101868 1.282 163.097855 8.038 164.105804 2.295 165.113541 43.323002 166.121689 1.274 167.129333 1.382 171.091797 2.355 172.087006 3.782 173.094986 9.373 173.525696 1.478 174.102722 1.511 175.097977 4.93 177.113617 74.727997 178.13414 1.787 179.129288 2.983 188.118484 10.102 189.113602 54.743999 190.101151 1.179 190.121414 50.860001 190.141708 1.241 191.128952 1.053 194.14006 5.575 203.129715 2.331 205.123047 1.218 205.144974 100.0 205.167816 1.472 206.140289 22.712999 206.162552 1.159 207.148193 11.061 222.171692 36.639 END IONS BEGIN IONS TITLE=CCMSLIB00010139671 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139671 SCANS=9947 152.951279 1.24 154.966873 0.347 173.526047 0.256 198.956787 0.251 205.14505 1.095 222.120682 0.565 222.171631 100.0 222.211304 0.372 222.222809 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010139672 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139672 SCANS=9948 43.029053 1.564 56.049362 1.863 67.028877 22.639999 67.054001 7.564 68.04921 5.51 69.044456 1.312 69.069778 1.223 70.064911 39.973999 79.020988 3.117 81.044518 2.752 83.059944 1.51 92.049477 1.289 94.06488 10.555 95.072746 5.154 96.080627 1.188 108.055412 8.487 109.075798 2.98 110.060112 1.141 111.091515 1.432 119.060303 5.354 120.068184 2.473 121.063347 2.788 121.075821 2.367 122.071091 1.498 122.083664 3.749 123.078903 4.726 131.072845 4.501 133.075714 1.093 134.058609 1.535 135.066498 3.793 135.091553 4.857 136.075684 1.152 136.086853 27.063 137.082214 1.689 137.09465 1.78 138.090149 3.836 138.102585 1.558 144.080795 1.365 146.096283 3.031 149.082169 1.284 150.090027 4.641 150.102951 1.533 151.097794 5.075 152.105743 1.74 153.11348 7.662 156.068237 2.794 161.082199 16.011999 161.107758 1.92 162.089996 46.098999 162.101868 1.282 163.097778 6.91 164.105911 2.295 165.113541 42.995998 166.12146 1.214 167.129333 1.382 171.091705 2.145 172.086975 3.782 173.094925 9.167 175.098038 4.93 177.113663 74.727997 178.13414 1.664 179.129272 2.693 188.118408 10.102 189.113647 54.743999 190.12149 50.860001 194.140137 5.575 203.129669 2.318 205.14505 100.0 206.140335 22.712999 206.162552 1.159 207.148331 11.061 222.171814 36.639 END IONS BEGIN IONS TITLE=CCMSLIB00010139673 PEPMASS=222.171 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=MCE-DRUG NAME=JNJ-39758979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1 INCHI=InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 INCHIAUX=COOGVHJHSCBOQT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139673 SCANS=9949 152.95134 0.867 173.526047 0.256 205.14502 1.095 222.120682 0.565 222.171661 100.0 222.211334 0.372 222.223328 0.709 END IONS BEGIN IONS TITLE=CCMSLIB00010139674 PEPMASS=442.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DEFLAZACORT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 INCHIAUX=FBHSPRKOSMHSIF-GRMWVWQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139674 SCANS=9950 41.038647 4.945 42.03389 13.029 43.017822 14.125 49.134132 1.793 49.136993 1.813 50.015133 0.812 51.022945 6.88 53.002251 0.654 53.038597 2.184 54.033848 5.691 55.01786 2.511 58.93261 1.16 60.044212 5.56 63.022903 1.359 65.038544 5.837 66.033768 2.185 67.054031 1.565 68.013069 2.765 68.049423 54.985001 69.033241 1.818 70.028717 0.647 72.04425 1.586 74.015045 1.568 75.022865 0.811 76.030701 1.575 77.038521 8.21 78.046356 3.652 79.054146 2.85 81.069656 5.429 82.028748 1.747 84.044334 0.727 86.059738 3.826 87.022888 1.194 89.038551 0.638 91.054161 15.499 93.06971 4.256 95.049065 12.273 95.08535 4.089 96.044281 30.447001 97.028244 4.223 98.015053 1.75 98.059868 4.235 99.022827 0.765 100.030693 0.769 100.039169 6.866 101.023399 1.243 102.046341 4.649 103.054169 4.105 104.061958 2.975 105.044685 1.731 105.069748 7.198 107.04908 6.125 107.072845 0.911 107.085342 5.12 108.080673 1.781 110.015251 0.602 110.059799 4.352 111.022858 1.057 114.054771 8.286 115.054192 8.792 117.06987 5.191 119.085434 11.552 120.08062 1.666 121.06469 45.863998 122.015053 1.731 122.096252 1.422 123.022888 0.693 124.03923 100.0 124.041344 1.504 124.075645 0.993 125.038689 0.796 126.046349 3.214 126.05471 4.196 127.054146 1.314 128.061981 14.459 129.069839 2.52 131.049118 8.999 131.085464 4.484 132.056961 11.216 133.064728 6.923 133.101212 2.789 134.096252 0.598 135.080383 17.039 136.075668 2.068 137.038589 0.526 138.054855 15.034 139.054184 1.753 141.069839 7.859 142.04982 96.885002 142.077393 3.601 143.085403 3.903 145.064819 5.723 145.100998 2.259 146.096283 0.945 147.080414 69.594002 149.038528 0.614 149.714264 2.21 149.717087 3.66 150.046432 7.665 151.054245 2.275 152.062057 23.101 153.06987 3.478 155.085495 2.176 156.06572 2.447 157.101288 4.288 159.08049 10.386 161.038681 2.347 161.096207 6.706 162.046509 2.333 163.075363 1.845 168.993484 1.563 169.101181 1.862 171.00914 2.104 171.080551 13.153 173.096298 8.75 173.518295 1.663 173.522308 1.518 173.525635 1.617 179.08609 1.495 180.993607 5.345 183.080841 1.994 184.060638 8.651 185.096359 5.054 187.111801 2.456 189.01976 1.256 189.091614 1.463 192.093567 2.195 195.080765 1.862 197.096146 5.083 199.112 2.63 207.117279 3.329 209.096527 2.778 210.104477 5.038 211.112061 4.483 213.128052 2.432 221.096405 1.948 222.104324 1.966 223.112198 3.148 224.120331 1.627 225.127869 19.766001 226.135712 1.476 227.143417 6.249 235.112839 1.734 237.12793 2.791 239.143219 5.875 241.15918 3.905 244.041046 1.662 248.121292 1.261 249.127762 2.775 250.135941 1.722 262.135925 1.467 263.14389 4.632 265.159271 6.654 277.158844 2.643 287.142365 1.245 294.185669 2.598 305.154785 2.004 312.155121 1.297 312.19635 23.808001 320.057556 3.117 322.181732 1.983 338.067841 1.902 340.191925 3.021 358.202728 1.713 364.04657 2.995 382.202942 3.101 400.21347 13.117 442.22229 94.858002 END IONS BEGIN IONS TITLE=CCMSLIB00010139675 PEPMASS=442.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DEFLAZACORT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 INCHIAUX=FBHSPRKOSMHSIF-GRMWVWQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139675 SCANS=9951 43.017776 14.58 49.134132 1.851 49.136993 1.871 60.044212 5.739 67.054031 1.615 68.049271 13.161 69.033241 1.877 72.04425 1.637 79.054131 2.942 81.069656 5.604 86.059738 3.949 91.05397 5.908 93.069649 4.393 95.048874 2.904 95.08535 4.22 96.044189 31.426001 97.028244 4.358 98.059868 4.371 100.039101 7.086 101.023399 1.283 105.069733 7.429 107.049026 1.921 107.08532 5.285 108.080696 1.838 110.059799 4.492 114.054771 8.553 115.054123 1.619 117.069954 3.174 119.08532 7.411 120.080513 1.72 121.064644 47.339001 122.096138 1.467 124.039192 69.745003 126.05471 4.331 129.069824 2.601 131.085464 4.628 133.064728 7.146 133.101212 2.879 135.080383 17.587 136.075668 2.134 138.054855 15.517 142.04982 100.0 142.076828 2.172 143.085373 4.029 145.064835 5.907 145.100998 2.332 147.080414 48.720001 155.085495 2.246 156.06572 2.525 157.101288 4.426 159.080505 10.72 161.096207 6.922 163.075363 1.904 168.993484 1.613 169.101181 1.922 171.00914 2.171 171.080566 13.575 173.096313 9.031 173.518295 1.717 179.08609 1.543 180.993607 5.517 183.080841 2.059 184.060638 8.929 185.096359 5.216 187.111801 2.535 189.01976 1.296 189.091614 1.51 192.093567 2.265 195.080765 1.922 197.096146 5.246 199.112 2.715 207.117279 3.436 209.096527 2.867 210.104477 5.2 211.112106 4.628 213.128052 2.51 221.096405 2.011 222.104324 2.029 223.112198 3.249 224.120331 1.68 225.127899 20.402 226.135712 1.524 227.143417 6.45 235.112839 1.789 237.12793 2.88 239.143219 6.064 241.15918 4.031 244.041046 1.716 248.121292 1.302 249.127762 2.864 250.135941 1.777 262.135925 1.514 263.14389 4.781 265.159271 6.868 277.158844 2.728 287.142365 1.285 294.185669 2.682 305.154785 2.069 312.155121 1.339 312.196869 24.573999 320.057556 3.217 322.181732 2.047 338.067841 1.963 340.191925 3.118 358.202728 1.768 364.04657 3.091 382.202942 3.2 400.21347 13.539 442.22229 97.907997 END IONS BEGIN IONS TITLE=CCMSLIB00010139676 PEPMASS=442.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DEFLAZACORT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 INCHIAUX=FBHSPRKOSMHSIF-GRMWVWQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139676 SCANS=9952 43.017769 15.055 60.04422 5.926 67.054031 1.668 68.049271 13.59 69.033241 1.938 72.044228 1.691 79.054131 3.038 81.069656 5.787 86.059685 4.078 91.05397 6.101 93.069664 4.536 95.048874 2.999 95.085327 4.358 96.044189 32.451 97.028282 4.5 98.05983 4.148 100.039146 7.318 105.069763 7.672 107.049026 1.983 107.085281 5.457 108.080696 1.898 110.059837 4.639 114.054741 8.832 115.054123 1.672 117.069824 3.277 119.085304 7.653 120.080513 1.776 121.064644 48.882999 122.096138 1.515 124.039185 72.019997 126.054756 1.992 129.069824 2.686 131.085464 4.779 133.064835 7.379 133.101074 2.973 135.080414 15.772 138.054871 10.174 142.049835 100.0 142.076828 2.242 143.085373 4.16 145.064865 6.1 145.100998 2.408 147.080414 47.784 155.085495 2.32 157.101364 4.57 159.08046 11.07 161.096298 6.248 168.993484 1.666 169.101273 1.985 171.009293 2.242 171.080582 14.018 173.096298 9.106 179.08609 1.593 180.993576 5.697 183.080826 2.126 185.096436 4.966 187.111908 1.64 189.091797 1.559 192.093567 2.339 195.080765 1.985 197.096176 5.417 199.111786 2.313 207.117462 3.548 209.096573 2.961 210.104401 5.37 211.112015 4.779 213.128235 2.592 221.096405 2.077 222.104324 2.095 223.112183 3.355 224.120056 1.734 225.127914 10.007 226.135712 1.573 227.143082 2.676 235.112946 1.848 237.127975 2.353 239.143875 2.281 249.128159 2.957 250.135941 1.835 263.143982 1.827 265.159302 2.519 312.196991 9.837 END IONS BEGIN IONS TITLE=CCMSLIB00010139677 PEPMASS=442.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DEFLAZACORT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 INCHIAUX=FBHSPRKOSMHSIF-GRMWVWQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139677 SCANS=9953 49.134132 1.89 49.136993 1.911 142.049271 2.64 147.079956 1.471 239.14238 1.493 320.057556 3.286 338.067841 2.005 364.04657 3.157 382.201477 1.869 400.213318 1.869 442.222229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139678 PEPMASS=442.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DEFLAZACORT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 INCHIAUX=FBHSPRKOSMHSIF-GRMWVWQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139678 SCANS=9954 43.017792 8.084 60.044201 5.171 68.049255 2.713 72.044281 1.312 81.069656 3.449 86.05986 1.591 93.069626 2.399 95.085373 3.908 96.044182 20.266001 97.028191 3.585 98.059898 4.371 100.039017 4.429 101.023399 1.283 105.069672 3.352 107.085388 3.354 110.059746 3.047 114.05481 6.069 117.070221 1.527 119.085335 4.483 121.064644 29.469 124.039207 22.280001 126.054688 4.331 131.085464 3.776 133.064621 6.306 133.101395 1.97 135.080368 17.587 136.075668 2.134 138.05484 15.517 142.04982 100.0 143.085373 2.414 145.064789 3.936 147.080414 48.720001 156.06572 2.525 157.101212 4.372 159.080551 7.919 161.09613 6.922 163.075363 1.904 169.101089 1.822 171.008987 2.103 171.080536 12.198 173.096329 9.031 173.518295 1.717 180.993652 3.605 183.080856 1.501 184.060638 8.929 185.096283 5.216 187.11174 2.535 189.01976 1.296 189.091415 1.487 197.0961 4.361 199.112167 2.715 207.11702 2.411 209.096451 2.026 210.104675 1.929 211.112213 3.763 213.127823 2.008 223.112213 3.141 224.120682 1.377 225.127884 20.402 227.143555 6.45 235.112732 1.659 237.127899 2.88 239.143173 6.064 241.15918 4.031 244.041046 1.716 248.121292 1.302 249.127075 1.66 262.135925 1.514 263.14386 4.781 265.159271 6.868 277.158844 2.728 287.142365 1.285 294.185669 2.682 305.154785 2.069 312.155121 1.339 312.196838 24.573999 322.181732 2.047 340.191925 3.118 358.202728 1.768 382.203796 3.2 400.213501 13.539 442.223328 5.831 END IONS BEGIN IONS TITLE=CCMSLIB00010139679 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139679 SCANS=9955 43.02911 0.241 44.979412 2.32 47.007042 0.165 51.022964 0.759 55.054085 2.028 59.990257 1.228 63.022911 6.816 64.018158 0.497 65.038544 0.812 67.51133 0.194 68.979324 3.242 70.065094 0.715 70.995026 0.165 72.080536 5.102 75.022911 2.662 76.018158 0.302 77.038536 0.363 78.033852 0.194 80.049416 0.238 81.033417 0.158 81.057228 0.163 82.994904 0.205 83.049095 0.193 84.985481 3.294 88.030762 0.352 89.038551 4.394 90.033806 9.932 91.05423 0.471 92.049484 0.341 92.979332 1.031 94.99498 0.376 95.049194 0.375 95.99025 0.162 96.002831 0.252 100.008965 0.634 100.018166 0.45 101.038551 0.755 102.033813 2.325 102.046394 1.292 103.041649 1.554 104.049477 1.564 106.052544 0.818 106.99498 2.978 109.010651 1.206 110.00589 0.198 113.016769 0.333 114.033821 0.383 115.041695 0.431 116.049477 2.919 117.044716 3.268 118.99501 1.253 119.049149 0.906 120.002838 0.544 120.044395 2.051 122.005821 0.18 127.0289 0.172 127.032448 0.427 127.041649 0.393 128.036896 0.184 128.049469 1.556 129.044708 5.416 129.057281 0.231 130.028671 0.326 130.039978 2.463 130.052536 1.305 131.06044 0.167 132.998108 0.701 133.010666 1.44 134.00592 14.779 134.008316 0.198 134.060181 0.267 135.001129 0.211 135.055283 0.214 137.016876 0.178 140.049454 0.651 141.05722 0.27 142.052567 0.707 143.060394 1.428 143.99025 0.388 144.055634 5.748 145.010696 5.237 146.00592 19.087999 146.008636 0.214 146.018478 2.355 147.00116 0.177 147.013748 11.134 147.026321 0.227 147.055359 0.216 148.008987 0.414 148.021591 0.229 149.703384 0.187 149.70932 0.394 149.71228 0.168 149.715332 1.476 149.717743 1.134 149.723801 0.388 149.730469 0.191 151.021301 0.512 152.016464 0.645 153.044754 0.361 154.039993 0.977 154.052719 0.453 154.062469 0.379 155.047852 0.907 155.060379 0.668 156.055634 2.053 157.063507 0.779 158.006042 0.173 159.013794 0.572 160.021606 5.258 161.016846 58.611 161.024582 0.385 161.027145 0.188 162.024673 0.4 170.006027 1.467 171.001282 10.72 171.066681 0.687 172.00914 0.225 172.021683 1.24 172.05069 0.35 173.016983 5.112 173.029556 1.129 173.5159 0.458 173.518661 0.628 173.522247 0.749 173.524384 0.82 173.529984 0.56 173.53447 0.34 174.000992 0.587 174.02478 2.833 175.032593 0.229 177.011841 0.244 181.051041 0.171 181.063797 0.166 182.058914 1.369 186.012207 0.392 186.024887 0.212 187.020065 0.225 187.022903 0.261 187.032562 35.355999 187.037689 0.222 187.042755 0.162 188.017822 0.478 188.027786 65.127998 188.032883 0.18 188.037811 0.381 189.035629 2.983 190.019745 0.423 191.027481 0.301 192.065536 0.203 193.076141 0.186 196.050659 0.394 197.045975 0.499 198.012192 0.649 200.027863 0.855 201.035812 0.171 208.08725 0.218 209.094894 0.229 213.01207 0.618 213.048248 0.18 214.007202 1.93 214.031067 0.293 214.043533 0.225 215.038864 11.511 215.051468 0.355 216.022919 0.905 217.030777 0.309 218.038681 0.209 225.048492 0.281 226.056183 0.948 227.051498 0.959 228.022903 1.094 235.097946 0.166 235.110718 0.244 236.105896 0.677 238.072449 0.223 240.071716 0.322 241.079575 0.533 242.049911 0.502 242.074783 0.688 243.033783 9.656 243.05751 0.481 244.041428 0.353 252.059265 0.982 253.054535 1.666 253.067062 0.86 253.132263 0.162 254.062195 1.506 261.044281 0.754 268.0289 0.408 269.013306 0.242 269.037354 0.218 269.085815 2.688 270.022308 0.259 270.027496 0.619 270.030914 0.572 270.044617 100.0 270.058319 0.357 270.061829 0.758 270.066772 0.179 281.049469 0.333 281.073395 0.392 296.024048 3.018 296.097015 0.376 298.063293 0.351 321.080444 0.451 324.091461 11.128 350.083435 0.226 352.085785 0.166 369.112976 9.074 438.123749 2.054 537.191956 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010139680 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139680 SCANS=9956 55.05394 10.99 72.080421 27.638 173.5159 2.48 173.518661 3.401 173.524811 4.442 173.529984 3.033 173.53447 1.844 187.031876 5.495 188.027588 7.652 215.038834 2.473 243.033508 5.214 270.044678 100.0 296.024353 4.854 324.091858 3.763 369.11377 15.687 438.124207 11.127 537.191956 4.794 END IONS BEGIN IONS TITLE=CCMSLIB00010139681 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139681 SCANS=9957 55.053936 10.99 72.080376 26.993 173.518661 3.401 173.524124 4.442 187.031876 5.495 188.027588 7.652 215.038834 2.473 243.033508 5.214 270.044586 100.0 296.023895 4.854 324.091858 3.763 END IONS BEGIN IONS TITLE=CCMSLIB00010139682 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139682 SCANS=9958 55.053959 6.661 72.080429 61.665001 173.5159 5.534 173.525772 9.176 173.53447 4.114 270.04483 100.0 296.025238 5.556 369.113617 35.0 438.124054 24.826 END IONS BEGIN IONS TITLE=CCMSLIB00010139683 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139683 SCANS=9959 72.080544 80.503998 173.524551 32.213001 173.529984 26.968 270.045593 32.701 369.114014 100.0 438.124451 60.172001 537.191956 42.625 END IONS BEGIN IONS TITLE=CCMSLIB00010139684 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139684 SCANS=9960 55.053913 10.943 72.080376 26.093 173.524124 14.526 243.033997 7.605 270.044617 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139685 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139685 SCANS=9961 72.080566 53.043999 173.525772 25.561001 270.045135 100.0 369.114624 35.870998 438.124329 27.290001 END IONS BEGIN IONS TITLE=CCMSLIB00010139686 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139686 SCANS=9962 72.080559 69.692001 173.524551 32.213001 270.045898 23.823999 369.113861 100.0 438.123901 55.521999 537.191406 41.630001 END IONS BEGIN IONS TITLE=CCMSLIB00010139692 PEPMASS=215.139 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=MCE-DRUG NAME=dethiobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139692 SCANS=9968 41.038628 2.09 42.033905 1.751 43.01786 0.897 43.041775 0.064 43.054253 0.581 44.013111 0.55 44.0495 3.386 44.779663 0.13 49.281559 0.23 51.023018 0.151 53.038609 1.462 54.03389 0.764 55.017853 2.08 55.05423 6.308 55.058784 0.129 56.013168 0.204 56.049496 5.052 57.033455 0.479 57.044724 0.36 57.057404 0.085 57.069859 0.436 58.065086 1.256 61.039753 0.083 63.02298 0.205 65.038597 1.316 66.046463 0.11 67.041664 0.347 67.054192 12.502 67.057381 0.271 67.060295 0.211 68.049469 1.583 69.03344 0.372 69.044792 0.169 69.057442 0.08 69.069839 6.083 70.028709 1.343 70.065079 4.494 71.024017 0.097 71.049004 1.438 71.06028 0.227 72.044327 0.244 72.080704 0.235 77.038597 0.466 78.046478 0.083 79.054214 2.564 80.049492 1.702 80.062042 0.099 81.033424 0.385 81.044884 0.068 81.05732 0.548 81.069862 3.124 82.028755 0.407 82.052628 0.066 82.065117 1.375 83.049126 0.295 83.060417 0.266 83.072945 0.19 83.085533 0.208 84.044327 0.239 84.080734 1.068 85.039673 0.103 85.065018 0.08 86.060173 0.2 89.038597 0.246 90.046432 0.086 91.054214 2.483 92.049507 0.125 93.057335 0.53 93.069878 2.875 94.065147 2.241 95.049156 1.613 95.06041 1.423 95.07299 0.4 95.08551 5.977 96.044365 1.96 96.068268 0.557 96.080765 0.369 97.039703 0.72 97.064758 0.326 97.076065 1.857 98.04747 0.48 98.060005 0.272 98.083878 0.1 98.096405 0.368 99.055321 6.867 99.058189 0.066 99.080498 0.09 100.075691 0.395 103.054321 0.062 104.062172 0.092 105.044792 0.27 105.069878 0.133 106.065186 0.634 107.060349 0.065 107.073006 0.201 107.085556 0.479 108.080818 1.873 109.064865 0.209 109.076096 1.065 109.08873 0.113 109.092606 0.126 109.101227 5.517 109.110046 0.136 110.060051 0.238 110.083862 0.151 110.096458 1.949 111.055344 5.173 111.057419 0.074 111.116852 0.699 112.063141 1.908 112.075676 0.269 112.11216 0.312 113.071007 0.319 115.054321 0.68 117.057373 0.149 117.069893 0.328 118.065254 0.162 119.072998 0.106 119.085587 1.111 120.080849 0.544 121.039558 0.312 121.088615 0.5 122.096504 0.264 123.055374 0.572 123.091698 0.153 124.063171 0.412 124.112083 0.302 125.071007 1.69 126.1278 1.467 132.080948 0.088 134.096527 1.145 135.05542 0.383 135.080566 0.104 135.091797 0.137 136.063217 0.081 136.075851 0.213 136.099731 0.093 136.112167 14.602 136.118393 0.106 137.071045 1.885 137.096176 1.872 138.078842 0.275 149.071091 0.574 149.682648 0.064 149.697708 0.078 149.706055 0.205 149.708939 0.163 149.711426 0.105 149.715256 0.351 149.717392 0.163 149.720322 0.068 149.723053 0.304 149.728241 0.067 149.731567 0.13 149.746765 0.062 150.078888 0.813 151.086685 0.865 151.123108 2.134 152.107117 0.637 153.102341 1.056 153.138672 0.132 154.122726 5.88 154.137421 0.146 162.091537 0.229 163.086823 0.131 164.094589 0.465 169.133728 0.886 173.51741 0.303 173.522751 0.098 173.525574 0.091 179.103149 0.112 179.108994 0.445 179.113266 0.074 179.118118 60.556999 179.127579 0.268 179.130142 0.248 179.139938 0.078 180.102356 0.285 197.073502 0.176 197.08577 0.666 197.095169 0.312 197.108322 0.076 197.111664 0.151 197.114807 0.14 197.117767 0.73 197.12027 0.337 197.128677 100.0 197.137054 0.567 197.139252 0.578 197.142548 0.299 197.145096 0.083 197.162857 0.592 197.171402 0.704 197.183685 0.258 197.195236 0.127 215.139572 6.95 END IONS BEGIN IONS TITLE=CCMSLIB00010139693 PEPMASS=215.139 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=MCE-DRUG NAME=dethiobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139693 SCANS=9969 41.038551 2.236 42.033783 0.871 43.017807 0.96 43.054188 0.622 44.013031 0.589 44.049427 3.623 49.280617 0.194 49.283314 0.153 53.038483 1.246 55.017738 1.513 55.054111 6.748 55.058784 0.138 56.04937 3.522 57.03336 0.513 57.044628 0.251 57.069775 0.466 58.065002 1.344 65.038414 0.415 67.054047 13.374 67.058159 0.29 67.060295 0.226 68.049286 0.725 69.03334 0.398 69.06971 6.168 70.028587 1.194 70.064949 4.808 71.048973 1.538 71.060165 0.242 72.044212 0.261 72.080612 0.252 77.038544 0.189 79.054047 2.54 80.049294 0.233 81.033302 0.411 81.057213 0.173 81.069725 3.341 82.028633 0.312 82.064926 0.823 83.049057 0.315 83.072884 0.138 83.085335 0.181 84.044151 0.256 84.080627 1.142 86.060181 0.146 91.054047 2.656 93.057045 0.159 93.069733 3.076 94.064949 1.17 95.048996 0.982 95.060043 0.14 95.073036 0.199 95.085396 6.394 96.04422 1.927 96.080597 0.27 97.064606 0.344 97.07592 0.246 98.047295 0.297 98.059792 0.213 98.096268 0.393 99.055183 4.716 100.0755 0.262 105.069832 0.143 107.085426 0.513 108.080673 1.079 109.064766 0.223 109.092606 0.135 109.101082 5.384 109.110046 0.145 110.059906 0.255 110.096306 1.6 111.055229 2.004 111.116829 0.748 112.06282 0.362 112.075378 0.179 112.112068 0.25 113.070892 0.186 117.069748 0.271 119.085533 1.137 121.03952 0.334 121.08815 0.152 124.111885 0.225 125.070923 0.364 126.12767 1.066 134.096451 0.636 136.112137 4.487 137.070953 0.612 137.096146 2.002 149.708939 0.175 151.08667 0.306 151.123047 0.908 152.107071 0.681 153.102264 0.626 154.122711 4.301 154.137421 0.157 162.091446 0.245 169.133682 0.948 173.51741 0.324 179.118195 27.046 180.102463 0.305 197.073502 0.188 197.08577 0.712 197.095169 0.334 197.128769 100.0 197.162857 0.633 197.171402 0.753 197.183685 0.276 197.195236 0.136 215.139572 7.435 END IONS BEGIN IONS TITLE=CCMSLIB00010139694 PEPMASS=215.139 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=MCE-DRUG NAME=dethiobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139694 SCANS=9970 41.038532 16.718 42.033783 6.509 43.017799 7.175 43.054188 4.647 44.013031 4.403 44.049412 27.086 53.038483 9.32 55.017738 11.315 55.054108 50.452999 55.058784 1.029 56.04937 26.337999 57.03336 3.833 57.044628 1.873 57.069794 3.487 58.065002 10.05 65.038414 3.102 67.054039 100.0 67.058159 2.165 67.060295 1.689 68.049286 5.42 69.033333 2.977 69.069687 46.116001 70.02858 8.926 70.064949 35.946999 71.048965 11.499 71.060165 1.812 72.044235 1.955 72.080612 1.882 77.038544 1.41 79.054039 18.995001 80.049294 1.742 81.033302 3.077 81.057213 1.291 81.06971 24.983999 82.028633 2.331 82.064926 6.156 83.049057 2.358 83.072884 1.033 83.085335 1.351 84.044151 1.914 84.08062 8.54 91.054039 19.860001 93.057045 1.188 93.069717 22.999001 94.064949 8.747 95.048981 7.344 95.060043 1.046 95.073036 1.49 95.085365 47.807999 96.04422 14.411 96.080544 2.02 97.064606 2.574 97.07592 1.84 98.047295 2.222 98.059792 1.594 98.096268 2.942 99.055153 35.263 105.069832 1.067 107.085365 3.833 108.080658 8.071 109.064766 1.67 109.101021 19.318001 110.059906 1.905 110.096306 11.96 111.055199 14.981 112.06282 2.706 112.112106 1.622 117.069748 2.024 119.085442 4.321 121.039444 1.976 121.08815 1.14 124.111885 1.684 125.070946 2.724 126.127686 4.793 134.096436 4.752 136.112076 9.236 137.070969 3.432 151.086548 1.27 151.122879 3.209 154.122177 1.936 173.51741 2.422 179.118332 8.104 197.128357 1.628 END IONS BEGIN IONS TITLE=CCMSLIB00010139695 PEPMASS=215.139 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=MCE-DRUG NAME=dethiobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139695 SCANS=9971 41.038857 0.27 43.017834 0.559 44.049465 1.368 49.28064 0.263 49.283245 0.259 55.05415 0.985 56.049385 0.446 57.069714 0.254 58.065006 0.566 67.0541 3.294 69.033348 0.462 69.069717 7.101 70.028679 0.244 70.064964 1.319 71.049049 0.34 72.044182 0.296 79.0541 0.775 81.069763 1.651 84.080658 0.495 86.060181 0.256 91.054131 0.497 93.069748 2.453 94.064949 0.413 95.049057 0.34 95.085403 6.813 96.04422 1.234 96.080696 0.267 98.096275 0.299 99.055176 5.273 100.0755 0.461 107.085556 0.447 108.080742 0.352 109.092606 0.238 109.101074 9.457 109.110046 0.255 110.096298 1.195 111.055222 3.144 111.116821 1.313 112.075378 0.314 112.11203 0.44 113.070892 0.326 119.085526 1.997 121.039558 0.587 125.070892 0.581 126.127663 1.873 134.096466 0.656 136.112137 7.883 137.070938 1.076 137.09613 3.518 151.086746 0.537 151.123016 1.595 152.107025 1.196 153.102249 1.099 154.122696 7.555 154.137421 0.275 162.091446 0.43 169.133728 1.665 179.118179 47.509998 180.102463 0.535 197.085968 0.698 197.09552 0.532 197.128845 100.0 197.162979 0.506 197.171616 0.662 197.18335 0.245 215.139923 0.934 END IONS BEGIN IONS TITLE=CCMSLIB00010139696 PEPMASS=215.139 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=MCE-DRUG NAME=dethiobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139696 SCANS=9972 44.049603 0.162 49.280602 0.194 49.283382 0.153 67.054344 0.205 69.069878 0.785 81.069817 0.175 93.069771 0.193 95.085571 0.754 99.05545 0.589 109.101219 1.237 111.055428 0.413 111.116852 0.262 119.085762 0.242 121.039551 0.262 126.127693 0.217 136.112213 1.051 137.096161 0.784 149.708939 0.175 151.123718 0.149 152.1073 0.155 153.102295 0.147 154.122803 1.859 169.13356 0.386 179.118225 11.076 197.073502 0.188 197.085663 0.712 197.094864 0.334 197.128723 100.0 197.162811 0.633 197.171295 0.753 197.183853 0.276 197.195236 0.136 215.139542 7.435 END IONS BEGIN IONS TITLE=CCMSLIB00010139702 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139702 SCANS=9978 41.038673 0.922 42.033916 0.702 44.049572 0.604 45.033562 0.327 50.015186 0.765 51.023018 0.488 53.002239 0.459 54.033928 0.46 55.017979 0.38 55.054283 0.305 56.049526 0.714 62.015129 0.352 63.022961 6.518 65.038605 7.035 67.017868 0.336 68.013092 1.296 68.049484 2.533 69.033463 0.714 70.02874 1.264 74.015121 2.513 75.022957 1.635 76.030769 1.932 77.034164 0.301 77.038597 0.459 78.046432 1.681 82.065117 0.715 84.044395 0.256 84.080795 1.676 85.007355 0.24 85.052216 0.388 86.015099 0.809 86.060059 0.349 87.022942 1.76 89.038597 9.9 91.05426 3.903 94.02874 3.988 94.065208 0.158 95.049179 1.251 98.015129 3.335 99.022957 1.162 100.030785 0.901 102.046448 3.753 103.054077 0.379 105.033524 1.034 105.044823 0.163 109.007324 0.203 110.015167 0.721 110.05999 0.543 111.022972 1.264 112.075706 15.311 113.038612 0.416 114.046547 0.2 115.049629 0.23 115.054276 50.763 115.057053 0.509 115.059029 0.448 119.01268 0.216 119.999504 0.411 121.007301 0.859 122.015152 3.667 123.022949 1.782 124.030785 0.606 125.03862 0.38 126.046471 5.535 127.05426 1.147 128.062057 1.585 129.069855 0.87 135.022934 0.262 137.038651 0.366 138.054962 2.008 139.054306 2.613 140.062164 0.551 141.063324 0.333 141.069931 59.203999 141.072952 0.797 141.074905 0.459 141.078369 0.142 145.06485 2.397 149.038666 0.554 149.701324 0.167 149.703415 0.219 149.710281 0.318 149.714752 0.818 149.717575 0.615 149.72258 0.316 149.726837 0.219 149.729782 0.239 150.042953 0.186 150.046494 12.35 150.050064 0.172 151.054352 1.0 152.062103 29.673 152.06485 0.248 152.069427 0.223 153.069916 30.253 153.072739 0.314 153.077057 0.182 154.077728 30.042999 154.080444 0.523 154.092545 0.24 155.06044 1.233 155.085541 0.777 161.038635 0.827 162.046509 1.161 163.054321 8.479 164.062149 3.491 165.070007 12.184 166.077698 0.668 167.085739 2.663 168.057144 1.632 169.064987 7.317 169.101379 4.183 171.080276 0.461 173.517349 0.39 173.521774 0.215 173.524124 0.543 173.526718 0.219 173.528717 0.396 174.046524 1.132 175.054199 0.167 176.062347 0.967 177.070145 0.643 178.077957 2.162 179.085739 3.043 180.081177 0.174 181.064957 1.357 181.102524 0.235 182.072891 1.003 189.069977 0.353 191.085815 0.796 194.073166 0.376 195.080658 1.004 196.051315 0.33 196.075714 0.217 196.112518 0.208 197.049103 0.427 197.051178 0.206 197.05986 57.509998 197.068207 0.327 197.070618 0.361 197.096008 2.309 200.062332 0.52 201.070007 0.184 202.077927 0.485 204.081116 0.407 205.065063 0.491 207.080872 0.437 219.081207 0.252 221.060287 1.331 222.0923 0.462 223.075821 3.067 236.083435 1.675 237.091171 1.696 250.086105 0.25 252.138397 0.291 264.069733 0.291 264.102173 8.79 308.045837 0.727 308.128479 100.0 308.170959 0.334 308.194977 0.462 308.212219 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010139703 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139703 SCANS=9979 41.038704 0.729 42.033932 0.702 44.049587 0.604 45.033562 0.327 54.033928 0.46 55.017979 0.38 55.054279 0.305 56.049541 0.714 67.017868 0.336 68.013069 1.296 68.049477 2.533 69.033455 0.714 70.02874 1.264 77.034164 0.301 82.065117 0.715 84.044395 0.256 84.080811 1.567 85.052216 0.388 86.060059 0.349 91.054253 1.583 94.028725 3.988 103.054077 0.379 105.033562 0.408 110.05999 0.543 112.075691 10.62 115.054214 0.763 128.062088 0.637 129.069839 0.87 138.054962 2.008 141.069977 12.818 152.062195 5.075 153.069916 5.992 154.077805 7.212 154.092545 0.24 155.085541 0.449 165.070129 1.84 166.077698 0.668 167.085739 2.663 168.057251 0.736 169.065033 7.317 169.101395 4.183 171.080276 0.461 173.517349 0.39 173.525681 0.484 173.528717 0.396 176.063034 0.294 177.070129 0.643 178.078094 2.162 179.08577 3.043 181.064941 1.357 181.102524 0.235 182.072876 1.003 189.069778 0.253 191.085846 0.796 194.073166 0.376 195.080704 1.004 196.051315 0.33 197.059952 23.518999 197.095428 1.515 207.080887 0.437 219.081207 0.252 221.060303 1.331 222.09259 0.462 223.075821 3.067 236.083435 1.675 237.091095 1.696 250.086105 0.25 252.138397 0.291 264.069733 0.291 264.102173 8.79 308.045837 0.727 308.128479 100.0 308.170959 0.334 308.194977 0.462 308.212219 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010139704 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139704 SCANS=9980 41.038704 3.101 42.033932 2.986 44.049587 2.567 45.033562 1.392 54.033928 1.956 55.017979 1.617 55.054279 1.295 56.049541 3.034 67.017868 1.43 68.013069 5.508 68.049477 10.769 69.033455 3.036 70.02874 5.374 82.065117 3.042 84.044395 1.091 84.080811 6.664 85.052216 1.648 86.060059 1.483 91.054253 6.73 94.028725 16.955 103.054077 1.61 105.033562 1.736 110.05999 2.307 112.075691 45.155998 115.054214 3.242 128.062088 2.71 129.069839 3.7 138.054962 8.54 141.069977 54.500999 152.062195 21.579 153.069916 25.475 154.077805 30.663 154.092545 1.019 155.085541 1.91 165.070129 7.824 166.077698 2.839 167.085739 11.322 168.057251 3.128 169.065033 31.111 169.101395 17.785 171.080276 1.959 173.524887 2.059 173.528717 1.682 176.063034 1.25 177.070129 2.734 178.078094 9.192 179.08577 12.938 181.064941 5.771 181.102524 1.0 182.072876 4.263 189.069778 1.074 191.085846 3.383 194.073166 1.597 195.080704 4.267 196.051315 1.401 197.059952 100.0 197.095428 6.441 207.080887 1.859 219.081207 1.072 221.060303 5.661 222.09259 1.966 223.075821 13.04 236.083435 7.12 237.091095 7.211 250.086105 1.062 252.138397 1.237 264.069733 1.237 264.102173 37.372002 308.12854 59.785 END IONS BEGIN IONS TITLE=CCMSLIB00010139705 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139705 SCANS=9981 77.034164 0.301 173.517349 0.39 173.526825 0.333 308.045837 0.727 308.128479 100.0 308.170959 0.334 308.194977 0.462 308.212219 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010139706 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139706 SCANS=9982 41.038689 2.363 42.033932 2.986 44.049629 1.752 45.033562 1.392 54.033848 1.444 55.018036 1.296 55.054279 1.295 56.049553 2.528 67.017868 1.43 68.013069 4.425 68.049484 10.716 69.033432 2.545 70.028755 4.682 82.065063 3.042 84.044395 1.091 84.080772 5.416 85.0522 1.471 86.06012 1.43 91.05426 5.784 94.028725 16.955 103.054077 1.61 105.033562 1.736 110.059875 2.197 112.075706 44.757 115.054268 3.242 128.062302 2.41 129.069809 2.95 138.055023 8.54 141.069992 51.75 152.06221 21.579 153.069901 23.568001 154.077835 30.663 154.092545 1.019 155.08548 1.832 165.070023 7.062 166.077759 2.423 167.085724 11.322 168.057083 2.704 169.065063 30.129 169.10141 17.785 171.080276 1.959 173.528641 1.218 176.063034 1.25 177.069992 2.713 178.07811 9.192 179.085724 12.938 181.064804 5.478 181.102524 1.0 182.0728 4.263 189.069778 1.074 191.085907 3.197 194.072769 1.492 195.08049 4.267 196.051315 1.401 197.059906 100.0 197.095581 6.441 207.081055 1.817 219.081207 1.072 221.060211 5.661 222.09259 1.966 223.07576 11.999 236.083435 7.12 237.091003 7.211 250.086105 1.062 252.138397 1.237 264.069733 1.237 264.102112 37.372002 308.128479 59.785 END IONS BEGIN IONS TITLE=CCMSLIB00010139707 PEPMASS=308.128 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=MCE-DRUG NAME=154447-36-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139707 SCANS=9983 77.034164 0.301 173.526825 0.333 308.045837 0.727 308.128448 100.0 308.194977 0.462 308.212219 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010139708 PEPMASS=410.14 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=MCE-DRUG NAME=PF-04418948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139708 SCANS=9984 42.033932 0.487 45.033588 1.516 50.015171 0.836 51.022984 2.03 53.002258 2.3 55.017929 0.148 55.054218 0.291 56.272964 0.169 59.029198 0.83 63.022949 0.35 65.038597 6.168 67.054214 1.236 68.005676 0.188 69.013504 2.619 71.029167 1.272 74.015099 17.371 75.022942 74.586998 75.025414 0.767 76.030785 0.463 77.038544 0.185 78.046425 0.357 79.01786 0.301 79.054054 0.904 81.069763 1.095 82.065079 1.869 83.049393 0.316 85.04483 0.358 86.015114 0.19 87.022964 0.622 89.038635 0.595 93.033531 1.887 95.02919 7.582 95.049164 0.588 95.08532 1.438 98.015114 0.693 99.02298 0.267 100.030731 0.16 102.046387 0.51 105.069519 0.33 110.015137 0.333 111.02301 0.47 111.044106 1.735 113.035118 0.249 113.039742 51.127998 113.044388 0.458 115.05426 1.211 121.007439 0.18 122.015175 1.155 123.018753 0.55 123.024055 100.0 123.026207 0.955 123.028618 0.923 123.03096 0.288 123.035187 38.667999 123.040161 0.508 123.045044 0.614 124.032364 0.221 125.038605 0.269 126.046417 0.877 126.091217 1.379 127.054268 0.361 128.062119 1.64 129.069946 0.37 130.041504 0.158 131.049438 0.186 139.054291 1.254 140.062088 0.222 141.069946 1.092 142.041397 0.196 142.077759 0.755 143.049347 0.162 144.056961 0.543 145.064835 0.605 149.706665 0.178 149.711395 0.287 149.713623 0.452 149.716553 0.708 149.719788 0.293 149.72261 0.233 149.727768 0.143 149.730957 0.204 150.046417 0.406 151.054276 0.59 152.050507 1.194 152.062134 11.518 152.065811 0.168 153.069946 23.09 154.077759 3.704 155.049194 0.479 155.06044 0.328 155.085587 0.354 156.056992 0.251 158.072678 0.281 159.044464 0.304 159.080429 0.646 162.046295 0.143 163.054352 1.623 164.06218 3.335 165.070023 21.955999 166.077942 2.566 167.049347 0.57 167.085709 1.769 168.057144 0.465 169.065002 1.292 170.0728 1.979 171.080643 1.371 173.518341 0.4 173.521591 0.248 173.524185 0.54 173.526764 0.296 173.530334 0.399 174.067764 0.37 177.070221 0.144 178.078003 0.354 179.060532 0.27 179.085938 0.28 180.057159 0.267 181.060165 0.177 181.065018 13.221 182.072861 26.648001 182.08226 0.174 183.080719 0.439 185.059692 0.159 185.096329 1.336 187.0755 0.904 192.057281 0.289 193.065079 0.849 193.076279 0.152 194.072906 2.619 195.080582 1.453 196.088531 0.755 197.059875 0.787 197.096176 1.058 198.067795 1.885 199.075302 0.218 206.06134 0.385 207.080734 0.267 208.088547 0.285 209.060196 0.366 209.0961 0.532 210.067871 5.341 211.076385 0.392 213.091339 6.679 223.075699 0.676 224.08345 0.878 225.078049 0.504 225.081238 0.181 225.09137 72.532997 225.101654 0.429 225.104111 0.5 226.062912 0.653 241.086319 10.543 253.086365 4.798 259.097595 0.312 288.135406 1.304 392.131348 0.473 410.147156 0.916 410.21048 0.475 411.172638 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010139709 PEPMASS=410.14 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=MCE-DRUG NAME=PF-04418948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139709 SCANS=9985 45.033566 0.507 51.022926 0.715 55.054218 0.412 67.054214 1.753 75.022942 1.241 79.054054 1.283 81.069763 1.554 82.065079 2.652 83.049393 0.448 93.033623 0.643 95.029228 1.135 95.08532 2.04 105.069519 0.469 113.039711 11.093 123.023979 100.0 123.034691 14.314 123.039894 0.721 123.045044 0.871 126.091217 1.956 144.056854 0.751 152.050507 1.694 152.06221 0.519 153.069839 0.84 154.077682 1.086 159.044586 0.431 159.080185 0.627 165.070129 4.427 166.078278 0.783 167.08577 0.978 170.072708 1.358 171.080597 0.777 173.518341 0.568 173.530334 0.566 174.067749 0.423 181.064972 1.693 182.073029 6.692 185.09639 1.483 187.0755 1.272 194.073395 0.857 195.080505 1.152 197.096024 0.836 198.068115 1.392 206.06134 0.547 209.0961 0.755 210.067963 2.106 211.076385 0.556 213.091461 4.234 225.091476 61.330002 226.063568 0.421 241.086578 11.101 253.086472 6.805 259.097595 0.443 288.135406 1.85 392.131348 0.671 410.147156 1.299 410.21048 0.674 411.172638 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010139710 PEPMASS=410.14 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=MCE-DRUG NAME=PF-04418948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139710 SCANS=9986 45.033566 0.507 51.022926 0.715 55.054218 0.412 67.054214 1.753 75.022942 1.241 79.054169 1.283 81.069855 1.554 82.065086 2.652 83.049393 0.448 93.033623 0.643 95.029228 1.135 95.085472 1.154 113.039711 11.093 123.024117 100.0 123.034966 14.314 123.04525 0.851 126.091507 0.583 144.056854 0.751 152.06221 0.519 153.069839 0.84 154.077682 1.086 159.044586 0.431 159.080185 0.627 165.070129 4.427 166.078278 0.783 167.08577 0.978 170.072708 1.358 171.080597 0.777 173.517517 0.527 174.067749 0.423 181.064972 1.693 182.073029 6.692 185.09639 1.483 187.075897 0.735 194.073395 0.857 195.080505 1.152 197.096024 0.836 198.068115 1.392 210.067963 2.106 213.091522 0.633 225.091507 6.824 226.063568 0.421 END IONS BEGIN IONS TITLE=CCMSLIB00010139711 PEPMASS=410.14 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=MCE-DRUG NAME=PF-04418948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139711 SCANS=9987 79.053795 0.643 81.069633 1.243 82.065033 0.493 95.085274 2.333 105.069519 0.536 123.02388 100.0 123.033104 1.866 123.0401 0.824 123.044838 0.996 126.091148 2.237 152.0504 0.682 173.519104 0.649 187.075287 1.455 209.095932 0.618 211.076645 0.532 213.091553 4.25 225.091553 54.823002 241.086609 10.758 253.086777 2.893 288.135498 1.647 411.174133 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010139712 PEPMASS=410.14 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=MCE-DRUG NAME=PF-04418948 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139712 SCANS=9988 95.08522 1.36 123.023872 81.653 123.033257 1.457 123.039543 0.704 126.091164 1.297 152.050552 2.762 173.530334 0.922 187.075455 1.18 206.06134 0.891 209.096222 1.231 211.076172 0.907 213.09137 6.904 225.0914 100.0 241.086548 18.1 253.086365 11.096 259.097595 0.722 288.135315 3.016 392.131348 1.094 410.147156 2.118 410.21048 1.099 411.171448 1.169 END IONS BEGIN IONS TITLE=CCMSLIB00010139713 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139713 SCANS=9989 41.038719 0.059 50.01519 0.963 51.023018 1.241 52.03083 0.175 53.038651 0.197 62.01519 0.06 63.022961 2.265 65.038605 2.24 72.080559 0.224 74.015144 3.157 75.02298 1.908 76.030792 2.752 77.038612 3.43 78.046448 2.515 86.015144 0.302 87.02298 1.013 88.030777 0.058 89.038597 3.524 91.054291 0.994 92.049461 0.043 95.049202 3.011 98.01516 4.196 99.02298 2.2 100.0308 1.276 101.038651 0.25 102.046463 4.803 103.054298 0.242 105.0448 0.479 109.007439 0.062 110.015175 0.714 111.023003 0.933 113.038628 0.403 114.046455 0.132 115.052208 0.075 115.054291 12.694 115.056328 0.059 115.058983 0.104 117.069931 0.308 119.049232 0.269 120.044334 0.299 122.01519 1.462 123.022995 1.476 124.030823 0.995 125.038651 2.552 126.046471 7.699 126.048576 0.101 126.050865 0.063 127.054321 5.12 128.062119 4.788 129.0448 0.236 134.014999 0.048 135.023071 0.124 137.038696 0.093 138.046539 0.125 139.054337 5.126 139.056793 0.058 140.049561 0.278 140.062119 1.612 141.069916 15.372 141.072479 0.162 141.07637 0.111 142.06517 0.093 142.077713 0.18 143.049255 0.311 145.064941 7.224 149.038727 2.208 149.700928 0.062 149.708572 0.09 149.713959 0.098 149.716125 0.262 149.718094 0.065 149.722778 0.103 149.729935 0.065 150.035385 0.042 150.039337 0.23 150.046524 31.143 150.052917 0.196 150.055725 0.09 151.047134 0.084 151.054382 11.526 152.048599 0.132 152.050705 0.075 152.052811 0.234 152.054886 0.575 152.062149 100.0 152.068893 0.769 152.071518 0.248 152.073624 0.192 152.075821 0.061 152.079544 0.053 152.085602 0.045 153.044907 0.1 153.054245 0.053 153.056366 0.058 153.057938 0.14 153.06041 0.216 153.062637 0.635 153.065887 0.063 153.069977 95.690002 153.073776 0.048 153.077225 0.6 153.079437 0.221 153.081467 0.065 153.084152 0.097 154.063065 0.087 154.065735 0.097 154.068039 0.205 154.070374 0.426 154.077744 74.859001 154.085129 0.567 154.087357 0.131 154.089539 0.12 154.092178 0.089 155.060501 3.661 166.065399 0.252 167.07312 0.574 168.080902 6.767 169.064972 0.24 169.08873 0.173 171.080627 0.182 173.521545 0.068 173.524445 0.162 173.530563 0.117 179.060684 0.064 186.091492 6.219 273.115112 0.139 305.129028 3.594 349.118958 0.356 422.210052 0.231 END IONS BEGIN IONS TITLE=CCMSLIB00010139714 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139714 SCANS=9990 72.080559 2.835 120.04422 1.756 128.062042 1.626 141.069885 6.376 153.070297 1.885 154.063065 1.106 154.077728 100.0 154.092178 1.123 168.080963 6.666 171.080627 2.302 173.524994 1.878 173.530563 1.486 186.091537 71.139 305.129791 14.018 349.118958 4.516 422.210052 2.923 END IONS BEGIN IONS TITLE=CCMSLIB00010139715 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139715 SCANS=9991 72.080727 1.3 120.044403 1.756 128.062042 1.626 141.069885 6.376 153.070297 1.885 154.063065 1.106 154.077728 100.0 154.092178 1.123 168.080917 2.582 171.080627 2.302 173.525711 1.878 186.091599 25.874001 END IONS BEGIN IONS TITLE=CCMSLIB00010139716 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139716 SCANS=9992 72.08049 3.984 120.043983 1.969 154.077759 8.586 168.081055 9.37 173.530441 2.089 186.091537 100.0 305.129913 19.705 END IONS BEGIN IONS TITLE=CCMSLIB00010139717 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139717 SCANS=9993 72.080544 11.781 168.080811 15.271 173.524261 9.257 173.530685 7.548 186.091492 100.0 305.129608 51.459 349.118958 22.999001 422.210052 14.887 END IONS BEGIN IONS TITLE=CCMSLIB00010139718 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139718 SCANS=9994 141.069565 4.974 154.063065 2.955 154.077713 100.0 154.092178 3.0 168.080841 3.014 173.526733 4.676 186.091705 21.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010139719 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139719 SCANS=9995 154.078033 10.922 168.081177 8.977 173.529785 6.275 186.091431 100.0 305.129883 23.011999 END IONS BEGIN IONS TITLE=CCMSLIB00010139720 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=MCE-DRUG NAME=Givinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139720 SCANS=9996 72.080559 9.97 168.080841 14.146 173.530685 8.492 186.091537 100.0 305.129822 39.451 349.118591 23.195999 422.211182 9.244 END IONS BEGIN IONS TITLE=CCMSLIB00010139721 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139721 SCANS=9997 40.513733 0.26 41.038673 0.071 42.03392 0.034 43.017941 0.061 46.99493 0.193 50.015179 0.034 51.022964 0.254 53.038631 0.126 55.017876 0.059 61.007332 0.057 61.010635 0.235 62.015118 0.392 62.018456 0.287 63.02293 4.886 63.997467 0.078 64.018181 0.53 65.038582 3.098 66.046394 0.047 68.013077 0.076 68.997093 2.139 75.022911 0.343 76.018158 0.048 76.030777 0.034 77.002167 0.045 77.038582 0.299 79.02121 0.359 79.054214 0.128 81.033455 0.116 82.933273 0.041 88.01815 0.229 88.030731 0.048 89.033745 0.072 89.038528 30.665001 89.041054 0.397 89.044113 0.147 89.048187 0.137 90.033813 0.905 91.054184 0.27 92.049492 3.466 93.057274 0.119 94.065163 2.125 95.049164 1.665 99.022896 0.198 100.01815 0.494 101.038582 0.065 104.025688 0.149 105.044716 0.246 106.065025 0.033 108.044319 0.04 110.060051 0.113 116.044357 0.123 116.049454 31.493 116.052017 0.391 116.05426 0.284 116.057198 0.305 116.064377 0.188 116.068237 0.136 117.033447 0.263 118.028725 0.036 119.049103 0.335 120.044426 5.444 120.046501 0.072 126.033867 0.08 129.044739 0.445 130.064926 0.038 133.052292 0.057 134.060074 1.166 144.04451 1.171 149.71489 0.133 149.717804 0.081 154.040054 0.156 157.076263 0.112 161.047577 0.075 162.013901 0.081 162.023224 0.309 162.02977 0.212 162.033356 0.051 162.037872 0.083 162.042267 0.136 162.044678 0.199 162.046982 0.62 162.055038 100.0 162.063065 0.574 162.065353 0.278 162.067566 0.095 162.070847 0.077 162.074341 0.083 162.0802 0.285 162.086868 0.364 162.090408 0.03 162.095734 0.123 162.104645 0.067 164.059326 0.236 173.521835 0.095 173.525528 0.1 178.958084 0.226 179.954788 0.114 190.009445 0.157 190.050156 25.971001 190.090912 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010139722 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139722 SCANS=9998 40.513233 0.195 40.514717 0.182 46.99493 0.424 61.010612 0.514 62.018452 0.632 63.997467 0.172 79.02121 0.791 89.03833 19.516001 89.044487 0.324 89.048187 0.301 91.054077 0.296 116.049339 36.657001 116.057457 0.671 116.064377 0.413 116.068237 0.299 117.03334 0.579 119.048981 0.35 129.044678 0.469 134.060013 1.796 144.044601 2.129 162.013901 0.178 162.023224 0.68 162.029587 0.467 162.055069 100.0 162.08049 0.627 162.086868 0.8 162.095734 0.27 162.104645 0.147 164.059555 0.224 178.958237 0.322 179.954788 0.251 190.009445 0.346 190.050156 57.136002 190.090912 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010139723 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139723 SCANS=9999 40.514458 0.296 46.994846 0.801 61.01046 0.971 62.018253 0.74 63.997467 0.324 79.021042 0.701 89.038322 36.903 89.044487 0.613 89.048187 0.569 91.054077 0.56 116.049339 69.315002 116.057457 1.269 116.064377 0.781 116.068237 0.565 117.03334 1.094 119.048981 0.663 129.044678 0.887 134.060013 3.397 144.044479 4.026 162.023254 0.689 162.029648 0.504 162.055069 100.0 162.080429 0.633 162.0867 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010139724 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139724 SCANS=10000 40.512627 0.195 40.514717 0.182 46.995121 0.181 61.010696 0.498 62.018517 0.632 79.02124 0.791 89.038788 0.216 116.04953 0.5 144.04454 1.173 162.013901 0.178 162.023148 0.68 162.02948 0.467 162.055023 100.0 162.080399 0.627 162.086899 0.8 162.095734 0.27 162.104645 0.147 164.059555 0.224 178.95842 0.28 190.050079 13.846 END IONS BEGIN IONS TITLE=CCMSLIB00010139725 PEPMASS=190.05 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=MCE-DRUG NAME=kynurenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139725 SCANS=10001 40.512737 0.257 61.010807 0.308 62.01852 0.874 79.021263 1.336 144.045654 0.513 162.0233 0.708 162.029709 0.49 162.055176 97.933998 162.080734 0.56 162.08696 0.804 178.958084 0.564 179.954788 0.439 190.009445 0.605 190.050171 100.0 190.090912 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010139726 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139726 SCANS=10002 41.038628 0.485 42.033825 0.778 44.049347 0.557 44.979382 1.086 51.022949 0.838 53.038574 0.954 54.033817 2.893 55.054092 1.466 56.049301 7.562 65.038536 1.489 67.041595 0.247 67.054054 1.514 68.049339 1.377 68.979294 1.808 69.069824 0.269 77.038521 1.232 78.046364 0.256 79.041634 0.418 79.054039 2.283 80.049393 3.228 81.05719 3.088 81.06974 0.931 82.064835 1.089 82.994919 0.336 83.060295 0.316 84.080482 4.346 89.038475 0.291 90.033752 0.23 91.054146 4.006 92.049408 0.59 93.044708 0.228 93.057243 1.292 93.069733 1.712 94.064941 0.962 95.049065 3.479 95.990219 0.304 96.044334 0.288 96.07386 0.314 96.080627 21.48 97.010559 0.265 103.054077 1.487 104.049393 0.363 105.04467 0.578 105.057236 0.527 106.065117 0.325 107.060303 2.368 108.080452 0.807 110.005867 0.366 110.05999 0.367 110.096214 2.667 116.049332 0.198 117.044601 0.327 117.057213 0.457 118.052483 1.001 118.064972 2.18 119.060295 2.08 119.072853 0.843 120.055641 0.211 120.08065 26.155001 120.082718 0.238 134.071167 1.059 137.016708 0.271 137.107391 0.652 139.05423 0.331 140.049438 0.576 144.055573 1.248 145.063431 1.262 149.69841 0.175 149.705566 0.349 149.711197 0.502 149.713852 0.73 149.71608 1.239 149.718536 0.391 149.723969 0.423 149.731094 0.211 150.046341 0.216 151.032394 9.539 154.065002 0.246 155.060318 0.295 161.016724 0.407 163.032547 0.38 163.086197 0.491 166.065277 0.201 173.516846 0.35 173.522263 0.55 173.52504 0.637 173.528534 0.619 173.533524 0.349 178.03215 0.248 178.043396 1.772 178.065292 0.471 179.06041 0.345 180.058731 0.448 181.076141 0.211 184.021851 0.304 191.027161 0.24 192.068176 0.352 203.027359 0.275 205.043106 0.529 205.054443 0.253 205.07634 0.467 206.038345 17.996 206.083893 0.277 207.091705 0.472 210.037323 0.887 211.032623 1.315 211.045258 0.283 212.040359 0.281 212.05304 0.234 214.04335 0.268 215.027405 0.359 215.03891 0.359 216.035736 0.213 216.059113 2.054 218.038406 0.995 226.120834 0.223 230.038589 0.621 231.058746 0.443 233.049515 1.698 240.035416 0.229 241.054352 0.533 245.047394 0.418 246.057526 1.098 247.06488 2.026 254.074722 1.018 255.058701 0.324 256.090759 0.809 258.069366 0.269 259.064819 14.958 259.101135 0.267 260.072601 1.047 266.075165 0.254 269.07431 0.322 269.085724 0.522 270.056854 0.244 270.061005 1.279 270.105377 0.456 271.065216 5.032 280.089142 0.43 282.071259 0.467 282.104156 0.492 283.065216 2.149 284.073578 3.334 285.080872 2.633 287.096741 2.322 296.078003 0.574 297.080811 3.568 297.117401 1.326 298.089661 1.032 299.096527 3.724 299.133179 0.668 311.097046 0.54 313.112122 9.056 325.112244 3.732 342.138214 100.0 342.236359 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010139727 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139727 SCANS=10003 42.033764 0.778 44.049347 0.557 55.054054 1.466 56.049297 7.562 67.053963 1.514 68.049217 0.904 79.05394 2.283 80.049225 0.547 81.057037 0.967 81.069664 0.786 82.064835 1.089 84.080482 4.346 91.053909 0.657 93.06958 0.885 94.06485 0.962 95.049118 0.443 96.07386 0.314 96.08049 11.221 103.053917 0.562 108.080452 0.807 110.096214 2.667 118.064842 1.152 120.080521 11.017 137.107391 0.652 151.032227 0.517 163.086197 0.491 173.516846 0.35 173.525299 0.637 173.528534 0.619 173.533524 0.349 178.043137 0.63 180.058731 0.448 206.038406 5.907 216.059235 0.355 218.038376 0.995 230.038742 0.621 233.049545 1.698 245.047394 0.418 246.057648 1.098 247.06488 2.026 254.074722 1.018 256.090759 0.809 259.065125 6.419 260.072693 0.528 269.085785 0.522 270.061005 1.279 270.105377 0.456 271.065277 5.032 280.089142 0.43 282.071259 0.467 282.104156 0.492 283.065491 2.149 284.073944 3.334 285.080933 2.633 287.096741 2.322 296.078003 0.574 297.080902 3.568 297.117401 1.326 298.090332 1.032 299.096527 3.724 299.133179 0.668 311.097046 0.54 313.112457 8.267 325.112244 3.732 342.138214 100.0 342.236359 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010139728 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139728 SCANS=10004 42.033764 6.935 44.049347 4.966 55.054054 13.061 56.049297 67.391998 67.053963 13.489 68.049217 8.06 79.05394 20.341999 80.049225 4.877 81.057037 8.617 81.069664 7.004 82.064835 9.704 84.080482 38.731998 91.053909 5.851 93.06958 7.891 94.06485 8.576 95.049118 3.952 96.07386 2.8 96.08049 100.0 103.053917 5.012 108.080452 7.195 110.096214 23.77 118.064842 10.271 120.080521 98.185997 137.107391 5.808 151.032227 4.61 163.086197 4.38 173.516846 3.116 173.525299 5.679 173.52858 3.925 173.533524 3.113 178.043137 5.615 180.058731 3.991 206.038406 52.640999 216.059235 3.165 218.038376 8.864 230.038742 5.535 233.049545 15.134 245.047394 3.728 246.057648 9.786 247.06488 18.052 254.074722 9.072 256.090759 7.205 259.065125 57.202999 260.072693 4.707 269.085785 4.652 270.061005 11.399 270.105377 4.066 271.065277 44.844002 280.089142 3.833 282.071259 4.165 282.104156 4.382 283.065491 19.153999 284.073944 29.715 285.080933 23.462999 287.096741 20.694 296.078003 5.114 297.080902 31.796 297.117401 11.814 298.090332 9.194 299.096527 33.189999 299.133179 5.953 311.097046 4.809 313.112457 73.674004 325.112244 33.258999 342.138702 78.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010139729 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139729 SCANS=10005 173.528519 0.619 342.138184 100.0 342.236359 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010139730 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139730 SCANS=10006 42.033737 6.696 44.049351 5.369 55.053951 12.602 56.049225 64.848999 67.053871 12.836 68.049133 8.714 79.053841 21.993 80.049095 5.116 81.056953 7.815 81.069481 7.3 82.064758 10.491 84.080391 41.875 91.053787 4.51 93.069511 7.585 94.064758 8.803 96.080376 100.0 103.053848 4.941 108.080261 5.199 110.096008 22.094 118.064758 11.104 120.080353 99.883003 151.032227 4.985 163.086044 4.415 178.043335 6.07 180.058624 4.315 206.037979 50.999001 218.038467 9.583 230.037704 5.984 233.049194 16.362 245.047394 4.031 246.057358 10.58 247.064545 19.517 254.074783 9.808 256.09021 7.79 259.064697 61.845001 260.072235 5.089 269.085175 5.03 270.060425 12.324 270.105865 4.396 271.064697 48.483002 280.090027 4.144 282.104156 4.738 283.065216 20.708 284.073395 32.125999 285.080353 25.367001 287.096161 22.374001 296.077148 5.529 297.080414 34.375999 297.117035 12.773 298.090668 9.94 299.09613 35.883999 299.133179 6.436 311.095947 4.832 313.111786 79.652 325.111786 35.958 342.138062 85.109001 END IONS BEGIN IONS TITLE=CCMSLIB00010139731 PEPMASS=342.138 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=MCE-DRUG NAME=Simurosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1 INCHIAUX=XGVXKJKTISMIOW-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139731 SCANS=10007 173.529297 0.417 342.138184 100.0 342.236359 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010139740 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139740 SCANS=10016 42.033875 0.705 44.049538 0.692 51.022957 3.089 52.030777 0.597 53.038597 0.432 54.046432 0.348 55.054276 0.193 56.049465 0.63 57.013508 18.392 57.057266 0.587 58.065125 12.145 58.068565 0.413 59.029148 1.445 61.007259 0.255 63.022903 1.384 64.01815 0.548 64.030724 0.787 65.038536 3.376 67.041611 0.774 67.054192 0.387 68.049423 1.204 69.057228 0.733 70.065071 4.145 75.022881 0.197 77.038528 0.736 78.033783 0.658 78.046356 2.946 79.041603 1.571 79.054184 1.241 80.049431 2.765 81.013458 7.189 81.033409 0.269 81.057251 1.438 82.008698 0.976 82.065079 6.249 83.029106 4.621 86.015053 0.213 87.022896 0.799 88.018105 2.026 89.038521 2.82 90.03392 0.219 90.046333 2.107 91.041611 3.53 91.054184 18.794001 91.056755 0.32 92.049446 0.442 93.057251 0.681 94.021225 0.351 94.065079 2.843 95.036522 0.2 95.049103 2.169 96.044327 0.925 96.080742 13.701 97.044762 2.066 103.041664 0.202 103.054184 0.859 104.049416 9.799 105.044678 0.381 105.057251 9.67 106.065071 1.487 107.029099 48.193001 108.024345 3.479 108.044441 0.186 109.052124 0.638 114.033798 0.799 115.054169 0.347 116.049431 0.353 117.057243 13.127 118.065079 19.056 118.067192 0.246 119.072922 15.447 120.080719 0.241 121.052109 0.643 122.060028 1.087 126.034904 1.345 126.054871 1.027 128.049408 0.455 129.044617 0.271 130.065109 3.284 131.072937 1.897 132.044357 1.271 132.080673 0.201 133.05217 21.141001 133.054321 0.289 133.075943 0.208 134.033936 0.585 134.040009 100.0 134.042679 0.437 134.045914 0.8 134.049591 0.243 134.059937 4.589 135.067932 1.354 136.075699 0.471 140.049408 0.398 141.057327 0.257 142.065231 0.21 144.044388 0.379 144.080765 0.576 145.0522 1.673 146.060028 42.118 146.062729 0.379 146.066711 0.255 147.055252 0.306 147.060806 0.326 147.067841 54.93 147.070496 0.985 147.074371 0.372 148.075668 2.05 149.705002 0.273 149.713745 0.607 149.716171 1.28 149.722031 0.455 149.729507 0.238 152.050659 0.816 154.064926 0.202 155.060349 0.749 156.068146 0.638 157.075989 0.45 158.060028 1.404 159.067932 2.985 160.075653 1.861 161.070969 0.339 161.083618 3.026 162.091751 0.445 171.091812 0.352 172.075638 0.275 173.083817 0.529 173.515198 0.413 173.523666 0.946 173.526779 0.879 175.050705 0.51 175.066727 0.933 175.0867 2.593 189.065918 0.386 189.102341 5.696 190.073898 0.33 190.110153 25.896 191.117874 0.816 203.098053 0.793 215.081818 5.087 233.091522 0.387 245.091797 0.428 267.093353 0.677 281.090393 0.39 281.108765 53.444 281.123322 0.176 281.12677 0.327 293.108917 0.874 295.124817 0.938 324.128082 0.362 324.141632 0.514 324.150879 49.348 556.235901 5.143 END IONS BEGIN IONS TITLE=CCMSLIB00010139741 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139741 SCANS=10017 44.049599 1.003 58.065155 18.57 58.068565 0.787 69.057243 1.258 70.065086 6.288 82.065125 10.41 94.065125 1.411 96.080833 6.56 107.029457 0.879 109.052094 1.215 117.05735 0.872 119.073151 1.704 122.060165 1.759 131.073105 1.583 133.052261 31.731001 134.040115 74.735001 134.059799 4.3 135.068085 2.58 145.052261 3.187 146.060181 14.847 147.067917 100.0 148.075729 2.49 159.068115 5.632 160.075638 3.545 161.083664 5.764 162.091751 0.849 173.084 0.995 173.515198 0.787 173.5242 1.803 173.526703 1.675 175.050858 0.971 175.086761 3.61 189.102509 5.384 190.11026 33.991001 191.117844 1.554 203.098282 0.891 215.081818 9.691 233.091522 0.737 245.091797 0.815 267.093475 1.291 281.109009 75.514999 293.108887 1.665 295.124817 1.788 324.151001 94.007004 556.235901 9.796 END IONS BEGIN IONS TITLE=CCMSLIB00010139742 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139742 SCANS=10018 44.049599 1.003 58.065155 18.57 58.068565 0.787 69.057243 1.258 70.065079 6.288 82.065102 10.41 94.065125 1.411 96.080811 6.56 107.029457 0.879 109.052094 1.215 117.05735 0.872 119.073151 1.704 122.060165 1.759 131.073105 1.583 133.052246 31.731001 134.040085 74.735001 134.059738 4.3 135.068054 2.58 145.052216 3.187 146.060135 14.847 147.067902 100.0 148.075745 2.49 159.06813 5.632 160.075638 3.545 161.083633 5.764 162.091873 0.849 173.084122 0.995 173.523758 1.803 173.526596 1.568 175.050858 0.971 175.086716 3.61 189.102478 5.384 190.110214 25.618 203.098083 0.891 215.081863 6.338 281.109009 19.839001 324.150787 6.033 END IONS BEGIN IONS TITLE=CCMSLIB00010139743 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139743 SCANS=10019 173.524673 13.118 215.080719 6.199 324.150848 100.0 556.235901 75.866997 END IONS BEGIN IONS TITLE=CCMSLIB00010139744 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139744 SCANS=10020 58.065163 9.553 70.065094 3.74 82.065224 2.588 96.080948 1.582 133.052292 12.323 134.040237 19.007 134.059952 1.943 135.068176 0.812 145.05246 0.8 146.060364 3.422 147.067993 36.104 148.075668 0.895 159.068085 2.914 160.075638 2.418 161.08374 2.545 162.091599 0.779 173.083862 0.936 173.515198 0.837 173.526794 1.782 175.086853 1.444 189.102554 2.13 190.110306 36.158001 191.117844 1.653 203.098511 0.799 215.081894 10.309 233.091522 0.784 245.091797 0.867 267.093475 1.373 281.109009 80.329002 293.108887 1.771 295.124817 1.902 324.151062 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139745 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139745 SCANS=10021 44.049599 1.003 58.065197 18.57 58.068565 0.787 69.057243 1.258 70.065117 6.288 82.065155 10.41 94.065125 1.411 96.080841 6.56 107.029457 0.879 109.052094 1.215 117.05735 0.872 119.073151 1.704 122.060165 1.759 131.073105 1.583 133.052292 31.731001 134.040131 74.735001 134.059845 4.3 135.068054 2.58 145.052216 3.187 146.060196 14.847 147.067947 100.0 148.075745 2.49 159.068146 5.632 160.075729 3.545 161.083725 5.764 162.091873 0.849 173.084122 0.995 173.526596 1.568 175.050858 0.971 175.08667 3.61 189.102524 5.384 190.110229 25.618 203.098083 0.891 215.081863 6.338 281.108978 19.839001 324.150818 6.033 END IONS BEGIN IONS TITLE=CCMSLIB00010139746 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139746 SCANS=10022 215.080719 6.199 324.150726 100.0 556.235535 75.866997 END IONS BEGIN IONS TITLE=CCMSLIB00010139747 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-06882961 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 INCHIAUX=HYBAKUMPISVZQP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139747 SCANS=10023 58.065201 9.553 70.065132 3.74 82.065224 2.588 96.080948 1.582 133.052338 12.323 134.040283 19.007 134.059952 1.943 135.068176 0.812 145.05246 0.8 146.060364 3.422 147.068039 36.104 148.075668 0.895 159.068085 2.914 160.075638 2.418 161.08374 2.545 162.091599 0.779 173.083862 0.936 173.515198 0.837 175.086853 1.444 189.102554 2.13 190.110352 36.158001 191.117844 1.653 203.098511 0.799 215.081924 10.309 233.091522 0.784 245.091797 0.867 267.093475 1.373 281.108948 80.329002 293.108887 1.771 295.124817 1.902 324.151001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139748 PEPMASS=740.285 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=MCE-DRUG NAME=Batefenterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1 INCHI=InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 INCHIAUX=URWYQGVSPQJGGB-DHUJRADRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139748 SCANS=10024 42.033886 14.302 43.017906 0.927 44.049522 49.764 53.038597 4.386 55.054241 1.87 56.049469 0.848 62.963188 1.117 67.054184 1.932 69.069824 4.397 70.065048 3.503 71.049072 5.511 75.022964 0.788 82.065079 0.703 84.080635 1.872 96.080681 52.931 98.015038 0.706 98.096405 0.765 102.033829 0.778 110.096405 2.321 114.091232 79.908997 114.093689 0.701 117.057236 6.476 120.044327 0.941 125.015053 0.792 130.039932 1.099 138.010498 2.134 138.091248 6.137 149.703217 0.563 149.709 0.831 149.713882 2.423 149.716354 1.056 149.71785 3.91 149.720566 0.837 149.722733 0.931 152.026154 0.765 166.005569 6.584 169.06485 2.205 170.036728 7.741 173.52092 0.577 173.524124 3.355 173.52713 1.128 173.531174 1.955 177.057373 0.561 178.065231 6.344 179.060516 0.596 182.036758 11.2 182.096527 0.821 196.016144 11.069 196.07579 25.556999 224.04686 1.976 307.121216 13.788 309.160034 100.0 351.170532 2.306 520.20105 6.088 END IONS BEGIN IONS TITLE=CCMSLIB00010139749 PEPMASS=740.285 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=MCE-DRUG NAME=Batefenterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1 INCHI=InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 INCHIAUX=URWYQGVSPQJGGB-DHUJRADRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139749 SCANS=10025 44.049423 1.383 70.064919 1.405 84.080551 1.419 96.080544 24.438999 110.09639 1.303 114.091194 37.021 117.057152 1.936 138.091125 6.137 149.716949 1.837 149.719849 1.328 166.006088 1.472 170.036728 7.741 173.524933 2.155 173.531174 1.955 182.036743 11.2 196.016235 6.049 196.075989 7.088 224.046646 1.976 307.121246 13.788 309.160217 100.0 351.170532 2.306 520.20105 6.088 END IONS BEGIN IONS TITLE=CCMSLIB00010139750 PEPMASS=740.285 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=MCE-DRUG NAME=Batefenterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1 INCHI=InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 INCHIAUX=URWYQGVSPQJGGB-DHUJRADRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139750 SCANS=10026 149.716949 30.179001 173.524933 35.401001 309.160583 99.111 520.20166 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139751 PEPMASS=740.285 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=MCE-DRUG NAME=Batefenterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1 INCHI=InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 INCHIAUX=URWYQGVSPQJGGB-DHUJRADRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139751 SCANS=10027 44.049423 3.735 70.064919 3.794 84.080551 3.834 96.080574 66.014999 110.09639 3.52 114.091225 100.0 117.057152 5.23 138.091385 9.864 149.719849 3.587 166.006088 3.976 170.036911 20.91 173.531174 5.28 182.036896 30.253 196.016327 16.337999 196.075989 19.146999 309.161163 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010139752 PEPMASS=740.285 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=MCE-DRUG NAME=Batefenterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1 INCHI=InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 INCHIAUX=URWYQGVSPQJGGB-DHUJRADRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139752 SCANS=10028 96.080353 4.061 114.090912 3.919 138.090973 6.137 170.036148 2.368 182.036224 3.45 196.016083 3.382 224.046646 1.976 307.121246 13.788 309.160156 100.0 351.170532 2.306 520.200439 5.581 END IONS BEGIN IONS TITLE=CCMSLIB00010139753 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139753 SCANS=10029 40.018234 3.691 42.033878 61.513 52.018188 38.333 53.026062 0.318 54.010036 0.426 55.017868 0.396 59.048882 15.58 59.052486 0.671 64.018135 0.62 66.033775 62.486 66.035889 0.762 67.029053 0.815 89.038536 0.627 90.033875 0.376 93.044647 56.659 93.047287 1.01 105.03347 1.487 107.060326 0.654 109.039635 0.609 111.055206 100.0 111.058144 1.425 111.059746 0.726 117.044662 2.785 118.052536 0.631 119.060257 0.58 127.050163 0.862 129.057297 0.373 130.028748 0.553 130.065231 0.346 133.028366 1.67 140.0495 0.317 149.713898 0.916 149.716263 1.867 158.071228 3.217 160.03923 0.707 164.049622 0.546 167.060547 0.399 168.068451 0.469 169.07608 0.645 173.52092 0.755 173.524338 0.917 173.526901 0.8 181.076141 1.668 182.060226 0.922 185.047348 0.532 186.054962 0.798 191.060455 2.126 193.076233 0.441 195.055283 0.798 197.07106 0.644 198.055145 0.509 198.07869 1.095 208.087311 0.379 209.071121 0.986 210.055237 0.57 211.05069 0.376 212.058197 0.592 217.063675 0.485 218.071533 1.83 219.055634 0.502 219.079224 0.53 220.087082 0.865 223.050156 0.493 225.066177 0.711 226.074066 0.511 235.074005 0.306 236.081955 2.819 237.065979 1.284 246.066284 1.409 247.049881 0.569 259.0979 1.363 260.081879 0.59 261.113586 1.677 264.076843 3.244 277.108337 0.321 287.092957 5.471 288.076965 0.723 288.100739 0.504 305.103424 76.223999 363.14502 16.246 END IONS BEGIN IONS TITLE=CCMSLIB00010139754 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139754 SCANS=10030 42.033741 9.53 52.018082 3.25 59.048882 71.572998 59.052486 3.083 66.033569 51.162998 93.044426 69.308998 111.054955 100.0 173.520538 3.47 173.526901 3.676 236.081726 3.372 264.07724 4.125 287.092834 5.635 305.10379 64.259003 363.14502 74.635002 END IONS BEGIN IONS TITLE=CCMSLIB00010139755 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139755 SCANS=10031 42.033741 9.53 52.018082 3.25 59.048943 66.647003 66.033592 51.162998 93.044472 69.308998 111.055061 100.0 173.526901 3.676 236.081726 3.372 264.077789 3.482 287.093018 5.635 305.104614 12.688 END IONS BEGIN IONS TITLE=CCMSLIB00010139756 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139756 SCANS=10032 173.521439 4.65 305.103455 18.66 363.144958 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139757 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139757 SCANS=10033 59.048824 96.241997 59.052486 4.146 66.033463 18.349001 93.044296 34.542999 111.05481 100.0 173.519638 4.607 264.076782 5.546 287.092621 5.841 305.103668 86.406998 363.145844 6.278 END IONS BEGIN IONS TITLE=CCMSLIB00010139758 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139758 SCANS=10034 42.033752 14.221 59.048935 78.142998 66.033585 57.832001 93.044464 76.269997 111.055038 100.0 173.526642 6.588 264.078247 4.651 305.104828 8.157 END IONS BEGIN IONS TITLE=CCMSLIB00010139759 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139759 SCANS=10035 173.521439 4.65 305.103119 18.66 363.145142 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139760 PEPMASS=363.145 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=MCE-DRUG NAME=Sepantronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C INCHI=InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 INCHIAUX=OTSOOHRUMBRSHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139760 SCANS=10036 59.048851 81.237 66.033485 17.094 93.044357 32.306999 111.054855 100.0 173.519638 6.001 264.077576 5.797 287.092773 7.609 305.103882 92.907997 END IONS BEGIN IONS TITLE=CCMSLIB00010139761 PEPMASS=863.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bimosiamose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1 INCHI=InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 INCHIAUX=RYWCQJDEHXJHRI-XJMXIVSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139761 SCANS=10037 67.054054 0.998 91.054161 0.86 107.04892 3.265 121.06443 0.999 141.069702 1.592 145.064789 0.461 147.080368 0.43 149.701309 0.403 149.710373 0.713 149.713272 1.351 149.715912 4.347 149.718857 0.997 149.725433 0.724 152.062057 3.655 153.069687 1.977 154.077637 1.802 155.085327 2.517 157.064514 0.564 163.059616 1.209 165.069946 6.109 166.077728 2.738 167.085587 10.049 169.101135 1.159 173.512909 0.93 173.522888 2.949 173.526031 2.861 173.530838 2.268 177.069931 3.11 178.077667 2.209 179.085526 3.748 181.064911 12.946 181.101044 1.931 182.07283 2.548 183.080627 38.979 191.085526 1.518 193.101425 1.446 194.072754 4.016 195.080582 100.0 196.087326 1.039 197.096222 47.123001 202.077835 0.621 207.080887 7.756 208.08847 1.764 209.060196 1.065 209.096344 26.277 211.112015 7.887 221.096436 5.16 223.075562 1.265 223.112244 4.038 233.097702 0.929 235.112473 2.822 237.127655 1.269 241.087524 0.884 245.09613 0.706 249.128052 5.248 251.143661 1.346 263.143677 4.183 265.159637 1.854 269.096375 0.407 270.104797 1.228 271.110931 0.911 277.160431 0.999 285.128052 0.988 377.155518 3.551 447.232727 8.218 475.227661 7.435 503.2229 4.575 521.231995 16.652 539.240417 1.722 END IONS BEGIN IONS TITLE=CCMSLIB00010139762 PEPMASS=863.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bimosiamose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1 INCHI=InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 INCHIAUX=RYWCQJDEHXJHRI-XJMXIVSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139762 SCANS=10038 67.054054 0.998 91.054161 0.86 107.048874 3.265 121.064362 0.999 141.069702 1.592 152.062073 3.655 153.069687 1.977 154.077637 1.802 155.085327 2.517 163.059616 1.209 165.069916 6.109 166.077713 2.738 167.085602 10.049 169.101135 1.159 173.512909 0.93 173.526001 2.861 173.530838 2.268 177.069916 3.11 178.077591 2.209 179.08551 3.748 181.064911 12.946 181.101044 1.931 182.072876 2.548 183.080627 38.979 191.085571 1.518 193.101425 1.446 194.072815 4.016 195.080597 100.0 196.087326 1.039 197.096237 47.123001 207.080902 7.756 208.08847 1.764 209.060196 1.065 209.096359 26.277 211.11203 7.887 221.096436 5.16 223.075562 1.265 223.112244 4.038 233.097702 0.929 235.112473 2.822 237.127655 1.269 241.087524 0.884 249.128052 5.248 251.143661 1.346 263.143677 4.183 265.159637 1.854 270.104797 1.228 271.110931 0.911 277.160431 0.999 285.128052 0.988 377.155518 3.551 447.232849 8.218 475.227661 7.435 503.2229 4.575 521.231995 16.652 539.240417 1.722 END IONS BEGIN IONS TITLE=CCMSLIB00010139763 PEPMASS=863.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bimosiamose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1 INCHI=InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 INCHIAUX=RYWCQJDEHXJHRI-XJMXIVSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139763 SCANS=10039 67.054054 0.998 91.054161 0.86 107.048874 3.265 121.064362 0.999 141.069702 1.592 152.062073 3.655 153.069687 1.977 154.077637 1.802 155.085327 2.517 165.069916 6.109 166.077713 2.738 167.085602 10.049 169.101135 1.159 173.526001 2.861 177.069916 3.11 178.077591 2.209 179.08551 3.748 181.064911 12.946 181.101044 1.931 182.072876 2.548 183.080627 38.979 191.085571 1.518 193.101425 1.446 194.072815 4.016 195.080597 100.0 196.087326 1.039 197.096237 47.123001 207.080902 7.756 208.08847 1.764 209.060196 1.065 209.096359 26.277 211.11203 7.887 221.096436 5.16 223.075562 1.265 223.112244 4.038 233.097702 0.929 235.112473 2.822 237.127655 1.269 241.087524 0.884 249.128052 5.248 251.143661 1.346 263.143677 4.183 265.159637 1.854 270.104797 1.228 271.110931 0.911 277.160431 0.999 285.128052 0.988 377.155518 3.551 447.232849 1.934 END IONS BEGIN IONS TITLE=CCMSLIB00010139764 PEPMASS=863.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bimosiamose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1 INCHI=InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 INCHIAUX=RYWCQJDEHXJHRI-XJMXIVSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139764 SCANS=10040 163.059097 6.6 173.512909 5.584 173.53183 10.985 447.230194 12.661 475.22583 14.409 503.221832 24.07 521.231384 100.0 539.240417 10.339 END IONS BEGIN IONS TITLE=CCMSLIB00010139765 PEPMASS=863.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bimosiamose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1 INCHI=InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 INCHIAUX=RYWCQJDEHXJHRI-XJMXIVSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139765 SCANS=10041 163.060074 14.712 173.530045 27.604 447.233521 100.0 475.228241 90.476997 503.223816 55.667999 521.233765 66.720001 END IONS BEGIN IONS TITLE=CCMSLIB00010139771 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139771 SCANS=10047 41.026081 0.152 41.03857 0.398 42.033844 3.089 43.041721 0.454 43.054176 0.461 44.049492 1.993 45.033478 0.635 50.01516 0.227 51.022964 8.11 53.038605 1.536 55.017883 0.106 55.054111 0.322 56.049446 10.806 56.052486 0.254 57.033436 1.659 57.057301 1.52 58.065079 1.903 59.291351 0.211 61.010509 0.442 62.015163 0.104 63.022919 0.895 64.030762 0.113 65.038567 4.566 66.046394 0.165 68.049438 3.135 69.044693 0.202 70.065018 18.169001 70.071075 0.357 72.080658 0.975 74.059952 1.837 75.043938 0.356 77.038551 4.421 78.03376 0.11 78.046387 1.125 79.054131 1.03 80.049347 0.289 81.033546 0.103 82.064995 1.168 83.060349 0.432 84.080673 8.725 88.075661 0.337 89.038536 1.65 90.046402 1.029 91.054192 11.774 91.057114 0.137 92.0494 1.075 92.062057 0.115 93.057259 2.526 93.069756 0.866 94.065048 0.808 95.04911 18.440001 95.052383 0.25 96.080795 0.562 98.083763 0.102 100.07563 4.261 102.046371 0.186 103.054161 4.057 104.049416 21.837999 104.052872 0.204 104.057655 0.154 105.044708 2.956 105.057266 0.938 105.069786 0.341 106.065041 1.707 107.072891 0.208 110.060143 0.138 114.091316 0.759 115.054207 0.569 116.049477 0.168 116.062065 0.199 117.057274 3.04 117.069885 0.179 118.055412 0.211 118.065094 21.754999 118.0672 0.377 118.070068 0.203 118.086197 16.684 118.088257 0.215 118.091125 0.112 119.060432 0.127 119.072906 0.877 120.080727 47.602001 120.085808 0.372 120.08857 0.431 126.046371 0.105 130.065155 1.186 130.086182 0.243 131.060394 4.895 131.072968 0.954 132.068359 0.126 132.080765 16.851999 132.086533 0.124 132.099396 0.176 133.088608 0.142 133.948151 0.214 134.096603 0.573 143.072937 0.141 144.068222 0.189 144.080841 0.989 145.076019 8.206 146.096466 1.266 147.091812 0.276 148.112122 0.167 149.713562 0.147 149.71582 0.311 149.718613 0.121 151.958466 0.207 158.09671 0.176 159.091766 3.583 160.091537 0.26 160.099548 41.964001 160.107208 0.283 161.107452 0.646 162.115189 0.577 163.123032 1.735 173.107712 0.564 173.517883 0.305 173.522842 0.193 173.526047 0.209 174.115341 1.384 175.123138 6.741 176.970352 0.264 186.11557 0.469 188.131058 0.496 189.138702 2.047 190.110474 0.239 201.138947 1.115 219.149536 1.44 235.144455 0.981 237.103516 0.732 237.114624 0.499 237.159912 100.0 237.204727 0.606 237.216339 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010139772 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139772 SCANS=10048 41.038525 0.398 42.033791 3.089 43.054176 0.461 44.04945 1.993 45.033428 0.635 53.038483 0.261 55.05405 0.322 56.0494 10.806 56.052486 0.254 57.033409 1.659 57.057194 0.298 58.065044 1.903 59.291351 0.211 61.010509 0.442 68.049355 0.861 70.064995 18.169001 70.069351 0.307 70.071075 0.357 72.08062 0.975 74.059921 1.837 75.043938 0.356 77.038567 1.293 79.054024 0.808 80.049278 0.289 82.064972 1.168 84.080673 8.725 88.075661 0.337 91.054062 1.458 92.049301 0.509 93.057121 0.902 93.069672 0.866 94.065025 0.808 95.04895 2.547 96.080795 0.562 100.075615 4.261 103.054108 2.338 104.049339 12.278 104.057655 0.154 105.044685 0.328 105.057266 0.204 105.069611 0.291 106.06501 1.707 114.091316 0.759 117.05722 0.765 118.055412 0.211 118.065071 6.952 118.086189 16.684 119.072876 0.872 120.080719 26.502001 120.08857 0.431 130.065186 0.456 130.086182 0.243 131.060562 0.276 131.072968 0.954 132.08075 16.851999 132.099396 0.176 133.948151 0.214 134.096603 0.573 144.080856 0.989 145.07608 1.183 146.096466 1.266 147.091812 0.276 148.112122 0.167 151.958466 0.207 158.09671 0.176 159.091843 2.122 160.099548 21.408001 161.107498 0.646 162.115189 0.577 163.123032 1.735 173.107712 0.564 173.517883 0.305 173.522812 0.193 173.527008 0.209 174.115387 0.802 175.12326 5.03 176.970352 0.264 186.11557 0.469 188.131058 0.496 189.138702 2.047 190.110474 0.239 201.138947 1.115 219.149536 1.44 235.144455 0.981 237.103516 0.732 237.114624 0.499 237.159912 100.0 237.204727 0.606 237.216339 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010139773 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139773 SCANS=10049 41.038483 1.502 42.033745 11.657 43.054096 1.739 44.049381 7.521 45.033371 2.397 53.038483 0.983 55.05405 1.214 56.049335 40.773998 56.052486 0.96 57.033325 6.262 57.057194 1.123 58.064945 7.181 61.010525 1.669 68.049271 3.25 70.064911 66.183998 70.069351 1.157 70.071793 1.348 72.080505 3.678 74.059799 5.354 75.043823 1.207 77.038452 4.879 79.053986 3.05 80.049278 1.092 82.064857 4.409 84.080559 14.815 91.054024 5.501 92.049271 1.922 93.057053 3.404 93.069672 3.267 94.064972 3.048 95.048943 9.61 96.080757 1.423 100.075516 11.594 103.054108 8.822 104.049294 46.328999 105.044685 1.238 105.057266 0.769 105.069611 1.1 106.06498 6.442 114.091286 0.764 117.057198 2.886 118.055458 0.794 118.06501 26.232 118.086143 19.389999 119.0728 3.29 120.080666 100.0 120.08857 1.625 130.065277 1.72 131.060562 1.041 131.072952 3.599 132.080719 41.354 134.09671 2.031 144.080841 3.732 145.076065 4.462 146.096436 3.311 147.091614 1.042 159.091873 8.005 160.099625 48.75 161.108002 1.081 163.122864 1.629 173.10759 2.127 173.517883 1.15 174.115387 1.75 175.123383 3.002 186.115555 1.77 201.139694 0.815 237.160675 2.386 END IONS BEGIN IONS TITLE=CCMSLIB00010139774 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139774 SCANS=10050 59.291351 0.211 70.06469 0.84 84.080391 0.712 114.090965 0.231 118.085869 2.421 120.080544 1.113 132.080551 0.94 133.948151 0.214 151.958466 0.207 160.099182 1.626 163.12265 0.269 173.526794 0.209 175.123108 1.379 176.970352 0.264 189.138535 1.31 219.149551 1.44 235.144608 0.534 237.103516 0.732 237.114624 0.499 237.159897 100.0 237.204727 0.606 237.216339 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010139775 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139775 SCANS=10051 41.038639 0.578 42.033928 4.257 43.054352 0.823 44.049583 3.965 45.033554 1.088 56.049507 24.791 57.033527 4.423 58.065166 5.9 61.010483 1.112 68.049576 1.286 70.065086 70.079002 70.069885 0.824 72.08075 3.512 74.060013 7.085 75.044044 1.374 77.039078 1.069 79.054214 0.613 82.065125 3.34 84.08075 33.653 88.075661 1.3 91.054245 1.306 92.049423 0.547 93.057419 0.761 93.069687 0.963 94.06517 1.108 95.049057 1.124 96.080826 2.169 100.075684 16.436001 103.054131 2.204 104.049454 19.290001 104.057655 0.595 106.065079 3.344 114.091431 2.927 117.057335 0.665 118.055359 0.682 118.065186 13.862 118.08625 64.351997 119.073105 1.074 120.080788 100.0 130.064941 0.592 130.086182 0.938 131.073013 1.179 132.080765 64.999001 132.099396 0.68 134.096512 2.209 144.080872 3.384 145.076141 1.501 146.096481 4.881 147.092056 0.898 148.112122 0.645 158.09671 0.678 159.091812 7.379 160.099533 82.571999 161.107269 2.492 162.115189 2.226 163.123138 6.693 173.107834 2.081 173.522812 0.743 173.527237 0.749 174.115387 3.092 175.123276 19.4 186.115585 1.604 188.131058 1.912 189.138809 7.897 190.110474 0.922 201.138794 4.302 219.149506 4.665 235.144379 3.784 237.160034 50.459 END IONS BEGIN IONS TITLE=CCMSLIB00010139776 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139776 SCANS=10052 41.038483 1.502 42.033737 11.657 43.054096 1.739 44.04937 7.521 45.033371 2.397 53.038483 0.983 55.05405 1.214 56.049332 40.773998 56.052486 0.96 56.054031 0.853 57.033325 6.262 57.057194 1.123 58.064941 7.181 68.049271 3.25 70.064911 66.183998 70.069351 1.157 70.071793 1.348 72.080505 3.678 74.059799 5.354 75.043823 1.207 77.038452 4.879 79.053986 3.05 80.049278 1.092 82.064857 4.409 84.080551 14.815 91.054008 5.501 92.049271 1.922 93.057053 3.404 93.069672 3.267 94.064972 3.048 95.04895 9.61 96.080757 1.423 100.075508 11.594 103.054108 8.822 104.049294 46.328999 105.044685 1.238 105.057266 0.769 105.069611 1.1 106.064964 6.442 114.091286 0.764 117.057198 2.886 118.055458 0.794 118.065025 26.232 118.086143 19.389999 119.0728 3.29 120.080666 100.0 120.08857 1.625 130.065277 1.72 131.060562 1.041 131.072952 3.599 132.080734 41.354 134.09671 2.031 144.080841 3.732 145.076065 4.462 146.096436 3.311 147.091614 1.042 159.091843 8.005 160.099625 48.75 161.108002 1.081 163.122864 1.629 173.10759 2.127 173.517883 1.15 174.115387 1.75 175.123383 3.002 186.115555 1.77 201.139694 0.815 237.160675 2.386 END IONS BEGIN IONS TITLE=CCMSLIB00010139777 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139777 SCANS=10053 59.291351 0.211 70.06469 0.84 84.080391 0.712 114.090965 0.231 118.085861 2.421 120.080544 1.113 132.080475 0.94 160.099197 1.626 163.12265 0.269 175.123062 1.379 189.138519 1.31 219.14946 1.44 235.144608 0.534 237.103516 0.732 237.114624 0.499 237.159866 100.0 237.204727 0.606 237.216339 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010139778 PEPMASS=237.16 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=MCE-DRUG NAME=dropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCC(O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 INCHIAUX=PTVWPYVOOKLBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139778 SCANS=10054 41.038639 0.578 42.033928 4.257 43.054352 0.823 44.049583 3.965 45.033554 1.088 56.049534 24.791 57.033527 4.423 58.065182 5.9 68.049576 1.286 70.065117 70.079002 70.068741 0.752 70.069885 0.824 72.08075 3.512 74.060043 7.085 75.044044 1.374 77.039078 1.069 79.054214 0.613 82.065125 3.34 84.08078 33.653 88.075661 1.3 91.054245 1.306 92.049423 0.547 93.057419 0.761 93.069687 0.963 94.06517 1.108 95.049057 1.124 96.080826 2.169 100.075714 16.436001 103.054131 2.204 104.049484 19.290001 104.057655 0.595 106.065079 3.344 114.091431 2.927 117.057335 0.665 118.055359 0.682 118.065193 13.862 118.086281 64.351997 119.073105 1.074 120.080818 100.0 130.064941 0.592 130.086182 0.938 131.073013 1.179 132.080795 64.999001 132.099396 0.68 134.096512 2.209 144.080872 3.384 145.076141 1.501 146.096481 4.881 147.092056 0.898 148.112122 0.645 158.09671 0.678 159.091827 7.379 160.099548 82.571999 161.107269 2.492 162.115189 2.226 163.123093 6.693 173.107834 2.081 173.527237 0.749 174.115387 3.092 175.12326 19.4 186.115585 1.604 188.131058 1.912 189.138809 7.897 190.110474 0.922 201.138794 4.302 219.149506 4.665 235.144379 3.784 237.160019 50.459 END IONS BEGIN IONS TITLE=CCMSLIB00010139779 PEPMASS=243.102 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=MCE-DRUG NAME=Mexenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 INCHIAUX=MJVGBKJNTFCUJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139779 SCANS=10055 41.038654 3.105 50.015152 1.137 51.022964 1.467 52.0308 16.062 53.002243 0.614 55.017872 2.183 63.022926 0.656 65.038559 12.529 67.054199 4.021 68.997101 2.213 79.017815 0.432 80.025642 5.829 84.959496 0.637 91.054192 18.327 93.033501 0.319 95.04911 32.817001 98.036247 1.278 108.020576 11.18 109.064743 4.043 111.044098 0.823 119.049149 15.221 119.060349 2.497 121.039665 0.249 123.044052 1.688 136.015579 0.333 141.054703 0.302 149.716232 0.714 151.031738 0.597 151.039032 100.0 151.046143 0.647 173.528152 0.439 243.102173 13.292 END IONS BEGIN IONS TITLE=CCMSLIB00010139780 PEPMASS=243.102 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=MCE-DRUG NAME=Mexenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 INCHIAUX=MJVGBKJNTFCUJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139780 SCANS=10056 65.038376 5.622 67.054062 3.204 84.959496 1.927 91.053986 11.412 95.04895 24.809999 108.02047 5.148 109.064613 6.282 119.049118 27.400999 119.060242 3.268 123.043991 2.401 151.039078 100.0 173.528152 1.329 243.102173 40.243 END IONS BEGIN IONS TITLE=CCMSLIB00010139781 PEPMASS=243.102 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=MCE-DRUG NAME=Mexenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 INCHIAUX=MJVGBKJNTFCUJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139781 SCANS=10057 65.038376 11.122 67.054062 6.339 84.959511 3.813 91.053986 22.576 95.04895 49.081001 108.02047 10.185 109.064613 12.427 119.049088 20.141001 119.060242 6.464 123.043991 4.749 151.039078 100.0 173.528152 2.63 END IONS BEGIN IONS TITLE=CCMSLIB00010139782 PEPMASS=243.102 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=MCE-DRUG NAME=Mexenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 INCHIAUX=MJVGBKJNTFCUJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139782 SCANS=10058 84.95948 1.559 119.049042 27.400999 151.039032 100.0 243.102631 7.039 END IONS BEGIN IONS TITLE=CCMSLIB00010139783 PEPMASS=243.102 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=MCE-DRUG NAME=Mexenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 INCHIAUX=MJVGBKJNTFCUJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139783 SCANS=10059 119.049255 27.129999 151.039139 100.0 243.102097 60.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010139784 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139784 SCANS=10060 41.03867 0.611 42.033928 0.111 43.983871 0.066 44.049534 8.268 44.991646 0.086 51.022953 0.412 53.038609 0.126 54.033882 0.071 55.041687 0.16 55.054264 0.997 57.069893 7.193 60.9865 1.418 61.010666 1.515 61.297981 0.2 61.301991 0.248 63.022881 0.11 63.997818 0.089 65.038544 0.612 67.054329 0.07 69.069839 0.713 71.060303 0.525 77.038521 0.2 78.046326 0.159 78.997025 1.237 79.021202 0.375 79.054184 0.667 81.070068 0.143 83.060295 0.164 83.085426 0.19 84.068146 1.966 88.952591 0.086 89.038536 0.128 91.054184 3.079 93.069862 0.323 95.049095 1.11 97.007599 0.561 103.054184 0.508 104.061989 0.296 105.04464 0.176 105.069847 2.489 107.085541 0.36 115.054176 1.278 116.061996 0.56 117.069832 1.013 118.077682 0.494 119.08551 6.39 119.088112 0.09 121.101151 0.943 123.005486 0.328 123.976868 0.157 128.062027 0.539 129.069824 2.109 130.065079 0.07 130.077682 0.844 131.072739 0.074 131.08551 2.769 132.093414 0.099 133.089386 0.102 133.101151 10.059 133.103561 0.137 133.113083 0.146 135.116882 0.738 139.000458 1.316 139.054153 0.068 141.016113 0.225 141.069946 0.068 141.987549 0.109 142.077728 0.149 143.085464 0.251 144.080887 0.121 144.093323 1.622 145.064758 0.081 145.089432 0.098 145.101166 4.162 146.096298 0.333 146.10907 1.11 147.116867 2.206 149.707962 0.074 149.711227 0.076 149.714172 0.167 149.716217 0.32 149.718918 0.097 149.720963 0.076 149.724274 0.077 151.971985 0.127 152.061951 0.14 157.011032 2.018 157.101395 0.093 158.096176 0.099 159.091629 0.093 159.116837 4.064 160.12468 3.683 161.132507 10.752 166.995407 1.673 173.107635 0.475 173.132538 0.134 173.522171 0.082 173.524506 0.16 174.115295 0.166 175.148239 9.003 185.006424 0.177 186.127899 0.098 187.123077 0.194 188.130951 0.876 189.128632 0.135 189.138657 22.385 189.148636 0.138 197.119736 0.066 199.123047 0.116 202.146774 0.237 213.138657 0.128 215.15448 1.719 229.170135 17.27 230.177963 2.564 245.141541 0.717 245.155289 0.395 245.201416 100.0 245.248566 0.611 245.260605 0.701 245.278107 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010139785 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139785 SCANS=10061 41.03867 0.611 42.033928 0.111 44.049541 8.268 55.041737 0.146 55.054279 0.997 57.069893 7.193 61.010696 0.14 61.297981 0.2 61.301991 0.248 69.069839 0.713 71.060287 0.525 79.054321 0.154 81.070068 0.143 83.060295 0.164 83.085426 0.19 84.068146 1.966 91.05426 0.219 93.069908 0.196 105.069878 1.907 107.085541 0.36 117.070328 0.123 119.085541 5.04 121.101143 0.943 131.085617 0.598 132.093582 0.098 133.089386 0.102 133.101212 5.514 133.113083 0.146 135.116882 0.738 145.089432 0.098 145.101196 2.069 146.096268 0.333 146.109161 0.804 147.116882 2.206 157.011292 0.16 158.096176 0.099 159.117004 0.237 160.124695 3.683 161.132538 6.208 166.995117 0.276 173.107712 0.475 173.132538 0.134 173.523865 0.155 173.526001 0.11 175.148315 6.326 185.006424 0.177 187.123154 0.194 188.131119 0.51 189.138733 11.378 202.146774 0.237 215.15451 1.719 229.170258 9.403 230.177994 2.564 245.141541 0.717 245.155289 0.395 245.201416 100.0 245.248566 0.611 245.260605 0.701 245.278107 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010139786 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139786 SCANS=10062 41.03867 5.372 42.033928 0.975 44.049541 72.662003 55.041737 1.287 55.054279 8.762 57.069893 63.219002 61.010696 1.233 69.069839 6.27 71.060287 4.611 79.054321 1.351 81.070068 1.258 83.060295 1.446 83.085426 1.673 84.068146 17.275 91.05426 1.921 93.069908 1.722 105.069878 16.757 107.085541 3.162 117.070328 1.08 119.085541 44.293999 121.101143 8.288 131.085617 5.259 132.093582 0.865 133.089386 0.895 133.101212 48.459999 133.113083 1.279 135.116882 6.488 145.089432 0.86 145.101196 18.184 146.096268 2.924 146.109161 7.065 147.116882 19.389 157.011292 1.406 158.096176 0.869 159.117004 2.08 160.124695 32.368999 161.132538 54.558998 173.107712 4.178 173.132538 1.179 173.52298 1.365 173.526001 0.97 175.148315 55.596001 187.123154 1.704 188.131119 4.484 189.138733 100.0 202.146774 2.079 215.15451 15.11 229.170258 82.635002 230.177994 22.535 245.201447 60.821999 END IONS BEGIN IONS TITLE=CCMSLIB00010139787 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139787 SCANS=10063 44.049442 0.143 61.297981 0.2 61.301991 0.248 166.995117 0.276 173.524841 0.143 185.006424 0.177 189.138901 0.368 245.141541 0.717 245.155289 0.395 245.201416 100.0 245.248566 0.611 245.260605 0.701 245.278107 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010139788 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139788 SCANS=10064 41.038666 5.372 44.049538 72.662003 55.041737 1.287 55.054256 8.762 57.069889 63.219002 61.010777 1.233 69.069832 6.27 71.060287 4.226 83.060303 1.446 83.085411 1.673 84.068123 16.851 91.054291 1.921 93.069977 1.485 105.069847 16.757 107.08551 3.162 119.085495 44.293999 121.101082 8.288 131.085648 5.259 133.101151 48.459999 135.116821 6.488 145.101151 18.087999 146.096298 2.773 146.109146 7.065 147.116776 17.558001 159.116653 1.774 160.124649 29.889999 161.132492 52.450001 173.107681 4.178 175.148254 55.467999 187.123032 1.704 188.131042 4.246 189.138672 100.0 202.146149 1.864 215.154419 15.11 229.170151 82.635002 230.177917 22.535 245.20137 60.821999 END IONS BEGIN IONS TITLE=CCMSLIB00010139789 PEPMASS=245.201 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=MCE-DRUG NAME=xylometazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139789 SCANS=10065 44.049442 0.143 61.297981 0.2 61.301991 0.248 166.995071 0.276 173.524841 0.143 185.006424 0.177 189.138901 0.368 245.141541 0.717 245.155289 0.395 245.201401 100.0 245.248566 0.611 245.260605 0.701 245.278107 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010139790 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139790 SCANS=10066 41.038601 0.032 42.033901 0.375 43.041683 0.017 44.049511 16.613001 44.051689 0.552 44.053959 0.165 45.033482 0.514 50.015144 0.038 51.022961 1.482 53.013489 0.051 53.03862 0.155 56.049564 0.144 57.033474 0.887 57.057545 0.038 58.064987 0.061 62.015076 0.027 63.022923 0.171 65.038551 1.5 69.069733 0.11 70.065063 0.717 72.075523 0.083 72.080666 32.363998 72.083076 0.043 72.085381 0.567 72.08786 0.578 72.089966 0.316 72.092766 0.139 72.095482 0.078 73.028305 3.782 73.032867 0.096 73.035698 0.069 74.096237 0.085 76.030731 0.027 77.038559 0.657 79.054192 0.929 84.060143 0.098 84.066574 0.089 84.080635 0.041 85.088554 0.104 86.096016 0.05 91.054161 16.232 91.056786 0.051 91.060432 0.226 91.06443 0.218 91.067314 0.15 91.071342 0.068 95.04911 1.94 98.096344 0.219 100.075806 0.449 100.096481 0.202 100.103531 0.42 100.107773 0.096 100.111984 100.0 100.115295 0.227 100.118614 1.513 100.123756 1.307 100.12722 0.892 100.131821 0.375 100.1362 0.196 100.140762 0.127 100.149193 0.046 101.059624 4.626 101.066467 0.076 101.949661 0.176 102.04641 0.071 103.054207 0.676 105.033508 1.548 105.044701 0.291 105.065628 0.023 105.06987 18.875 105.073059 0.069 105.077179 0.377 105.082718 0.246 105.086281 0.174 105.090935 0.072 114.091591 0.109 116.107193 0.199 119.086021 0.05 119.960472 0.084 129.069763 0.077 131.085709 0.133 137.971054 0.072 144.138489 1.063 147.117004 2.624 149.059891 2.399 149.715271 0.08 149.717972 0.045 162.148895 0.072 163.075638 0.094 173.517776 0.045 173.522171 0.056 173.528061 0.045 175.075867 0.234 175.112411 0.102 179.964127 0.083 190.099487 0.096 197.974579 0.205 219.138657 2.339 257.978607 0.093 292.191315 0.045 336.158478 0.31 336.177856 0.278 336.253693 48.655998 336.328339 0.219 336.349762 0.327 336.376495 0.134 336.402802 0.067 337.258911 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010139791 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139791 SCANS=10067 42.033886 0.375 44.049469 16.613001 44.051689 0.552 44.053959 0.165 45.033482 0.514 56.049679 0.106 57.033447 0.887 57.057545 0.038 58.064987 0.061 65.038536 0.119 69.069733 0.11 70.065033 0.717 72.075523 0.083 72.080643 32.363998 72.085381 0.567 72.08786 0.578 72.089966 0.316 72.092766 0.139 72.095482 0.078 73.028305 3.782 73.032867 0.096 73.035698 0.069 74.096237 0.085 77.038979 0.049 79.054169 0.182 84.060143 0.098 84.066574 0.089 84.080635 0.041 85.088554 0.104 86.096016 0.05 91.054153 16.232 91.060432 0.226 91.06443 0.218 91.067314 0.15 91.071342 0.068 95.048927 0.126 98.096336 0.219 100.075813 0.449 100.096481 0.202 100.103523 0.42 100.111954 100.0 100.118721 1.513 100.123756 1.307 100.12722 0.892 100.131821 0.375 100.1362 0.196 100.140762 0.127 100.149193 0.046 101.059608 4.626 101.066467 0.076 101.949661 0.176 103.05426 0.171 105.033546 1.548 105.069878 18.875 105.077179 0.377 105.082718 0.246 105.086281 0.174 105.090935 0.072 114.091591 0.109 116.107193 0.199 119.086021 0.05 119.960472 0.084 129.069763 0.077 131.085709 0.133 137.971054 0.072 144.138489 1.063 147.117004 2.624 149.059967 2.399 162.148895 0.072 163.075638 0.094 173.517776 0.045 173.521851 0.056 173.528595 0.045 175.075867 0.234 175.112411 0.102 179.964127 0.083 190.099487 0.096 197.974579 0.205 219.138687 2.339 257.978607 0.093 292.191315 0.045 336.158478 0.31 336.177856 0.278 336.253693 48.655998 336.328339 0.219 336.349762 0.327 336.376495 0.134 336.402802 0.067 337.258911 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010139792 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139792 SCANS=10068 42.033836 0.674 44.049465 29.875 44.051678 0.992 44.053959 0.296 45.033478 0.925 56.049534 0.191 57.033443 1.596 57.057545 0.069 58.064987 0.11 65.038536 0.214 69.069763 0.198 70.065033 1.289 72.080635 58.200001 72.085342 1.019 72.087868 1.039 72.089958 0.568 72.092728 0.25 72.095482 0.141 73.028297 6.802 73.03286 0.172 73.035721 0.11 74.096291 0.153 77.038979 0.088 79.054169 0.328 84.080635 0.074 85.088554 0.187 86.096016 0.09 91.054146 29.188999 91.060341 0.406 91.064445 0.393 91.067245 0.27 91.071342 0.121 95.048927 0.227 98.096321 0.393 100.075813 0.807 100.096436 0.363 100.103401 0.333 100.111954 100.0 100.118889 1.794 100.123749 1.159 100.127266 0.906 100.131836 0.401 100.136292 0.2 100.140366 0.111 101.059631 7.362 101.066643 0.137 101.949738 0.316 103.05426 0.308 105.033546 2.783 105.069862 33.943001 105.077194 0.677 105.082741 0.414 105.086311 0.314 105.090942 0.127 114.09156 0.195 116.107178 0.287 119.086159 0.073 119.960472 0.152 129.069763 0.139 131.085724 0.24 137.970993 0.129 144.138458 0.669 147.116913 0.281 149.059952 3.834 163.075653 0.138 173.517776 0.08 173.528229 0.07 175.075867 0.42 175.112381 0.074 190.099335 0.173 219.138809 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010139793 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139793 SCANS=10069 44.049618 0.279 72.080719 1.089 73.028381 0.225 84.060143 0.201 84.066574 0.183 91.05426 0.973 100.096527 0.395 100.112015 83.978996 100.118187 1.44 100.124016 0.664 100.127441 0.694 100.131844 0.307 100.136139 0.171 101.059738 0.343 105.069923 5.518 105.076683 0.09 144.138443 1.087 147.116974 5.392 149.059921 0.181 162.148819 0.132 173.521515 0.116 179.963913 0.171 197.974487 0.422 219.138489 4.807 257.978607 0.191 336.158478 0.638 336.177856 0.571 336.253693 100.0 336.328339 0.449 336.349762 0.672 336.376495 0.274 336.402802 0.137 337.258911 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010139794 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139794 SCANS=10070 42.034008 0.153 44.049484 5.881 44.051731 0.154 45.033489 0.168 56.049908 0.068 57.033455 0.293 69.069687 0.089 70.065033 0.285 72.075523 0.083 72.08065 19.726 72.085442 0.321 72.087852 0.381 72.089981 0.184 72.092827 0.09 73.028313 3.508 73.032883 0.07 73.035675 0.069 74.096169 0.066 85.088547 0.052 91.054161 10.175 91.060608 0.122 91.064407 0.144 91.067413 0.097 98.096359 0.163 100.075829 0.113 100.103577 0.42 100.111931 100.0 100.118851 1.513 100.123695 1.307 100.127106 0.892 100.131798 0.375 100.136169 0.196 100.140961 0.127 100.149193 0.046 101.059586 4.626 101.066277 0.071 101.949486 0.081 105.033569 0.321 105.069885 17.955999 105.077232 0.305 105.082695 0.246 105.08625 0.157 105.090927 0.072 114.091637 0.076 116.107208 0.199 119.085907 0.05 131.085678 0.078 137.97113 0.048 144.138535 1.063 147.117096 1.37 149.059982 2.399 162.148956 0.072 163.075638 0.094 173.522217 0.049 173.528915 0.045 175.112427 0.102 179.96434 0.078 190.099701 0.064 197.974762 0.097 219.138916 1.829 292.191315 0.045 336.25473 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010139795 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139795 SCANS=10071 42.033836 0.674 44.049465 29.875 44.051678 0.992 44.05283 0.601 44.053959 0.296 44.055286 0.149 45.033478 0.925 56.049534 0.191 57.033443 1.596 57.057545 0.069 58.064987 0.11 65.038536 0.214 69.069763 0.198 70.065033 1.289 72.080635 58.200001 72.085342 1.019 72.087868 1.039 72.089958 0.568 72.092728 0.25 72.095482 0.141 73.028297 6.802 73.03286 0.172 73.035721 0.11 74.096291 0.153 77.038979 0.088 79.054169 0.328 84.080635 0.074 85.088554 0.187 86.096016 0.09 91.054146 29.188999 91.060341 0.406 91.064445 0.393 91.067245 0.27 91.071342 0.121 95.048927 0.227 98.096321 0.393 100.075813 0.807 100.096436 0.363 100.103401 0.333 100.111954 100.0 100.118889 1.794 100.123749 1.159 100.127266 0.906 100.131836 0.401 100.136292 0.2 100.140366 0.111 101.059631 7.362 101.066643 0.137 101.949738 0.316 103.05426 0.308 105.033546 2.783 105.069862 33.943001 105.077194 0.677 105.082741 0.414 105.086311 0.314 105.090942 0.127 114.09156 0.195 116.107178 0.287 119.086159 0.073 119.960472 0.152 129.069763 0.139 131.085724 0.24 137.970993 0.129 144.138458 0.669 147.116913 0.281 149.059952 3.834 163.075653 0.138 173.528229 0.07 175.075867 0.42 175.112381 0.074 190.099335 0.173 219.138809 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010139796 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139796 SCANS=10072 44.049618 0.279 72.080719 1.089 73.028381 0.225 84.060143 0.201 84.066574 0.183 91.05426 0.973 100.096527 0.395 100.112015 83.978996 100.118187 1.44 100.124016 0.664 100.127441 0.694 100.131844 0.307 100.136139 0.171 101.059738 0.343 105.069923 5.518 105.076683 0.09 144.138443 1.087 147.116974 5.392 149.059921 0.181 162.148819 0.132 173.521515 0.116 179.963913 0.171 197.974487 0.422 219.138489 4.807 257.978607 0.191 336.158478 0.638 336.177856 0.571 336.253693 100.0 336.328339 0.449 336.349762 0.672 336.376495 0.274 336.402802 0.137 337.258911 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010139797 PEPMASS=336.253 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=MCE-DRUG NAME=Oxeladin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 INCHI=InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 INCHIAUX=IQADUMSPOQKAAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139797 SCANS=10073 42.034008 0.153 44.049484 5.881 44.051731 0.154 44.052856 0.133 45.033489 0.168 56.049908 0.068 57.033455 0.293 69.069687 0.089 70.065033 0.285 72.075523 0.083 72.08065 19.726 72.085442 0.321 72.087852 0.381 72.089981 0.184 72.092827 0.09 73.028313 3.508 73.032883 0.07 73.035675 0.069 74.096169 0.066 85.088547 0.052 91.054161 10.175 91.060608 0.122 91.064407 0.144 91.067413 0.097 98.096359 0.163 100.075829 0.113 100.103577 0.42 100.111931 100.0 100.118851 1.513 100.123695 1.307 100.127106 0.892 100.131798 0.375 100.136169 0.196 100.140961 0.127 100.149193 0.046 101.059586 4.626 101.066277 0.071 101.949486 0.081 105.033569 0.321 105.069885 17.955999 105.077232 0.305 105.082695 0.246 105.08625 0.157 105.090927 0.072 114.091637 0.076 116.107208 0.199 119.085907 0.05 131.085678 0.078 137.97113 0.048 144.138535 1.063 147.117096 1.37 149.059982 2.399 162.148956 0.072 163.075638 0.094 173.522217 0.049 175.112427 0.102 179.96434 0.078 190.099701 0.064 197.974762 0.097 219.138916 1.829 292.191315 0.045 336.25473 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010139803 PEPMASS=403.212 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=MCE-DRUG NAME=prednisolone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139803 SCANS=10079 43.017746 43.139 51.023014 0.987 55.017738 2.321 55.05402 3.595 61.010544 1.915 61.02821 3.069 65.038559 6.299 67.053917 4.025 69.033096 2.716 69.069687 1.795 74.015099 1.243 77.038544 1.93 78.046371 2.764 79.054047 7.222 81.069702 7.638 83.048752 2.484 85.06456 3.501 87.022934 1.294 91.054176 17.657 93.069702 9.912 95.049057 7.088 95.085281 4.479 97.064583 2.69 98.015091 1.757 99.08036 1.956 101.023132 15.054 101.059555 2.342 102.046478 1.786 103.05426 3.935 104.06208 3.913 105.044746 1.269 105.069763 15.733 107.049095 6.011 107.085335 9.662 109.064606 3.761 115.05423 4.3 117.069786 7.676 119.085449 22.601 121.064651 59.344002 122.015091 1.762 123.022896 1.111 123.080307 2.602 125.059532 1.817 126.046432 3.612 128.061951 3.36 129.069778 5.132 130.077667 1.887 131.049194 9.639 131.085526 7.191 132.056992 12.516 133.064636 5.697 133.10141 3.325 135.080353 16.034 139.05423 2.4 139.075378 2.441 141.069916 2.194 142.078033 2.673 143.08551 7.788 145.064835 10.231 145.101196 7.848 147.080444 100.0 148.971634 1.767 149.095856 3.144 149.712372 2.434 149.716461 5.081 149.719025 1.752 149.721436 1.071 150.046478 7.618 150.951035 3.294 152.062103 21.517 153.069977 1.933 155.08551 5.848 157.101105 4.088 158.072601 11.043 159.08049 11.364 159.116394 1.734 161.09613 10.809 163.075195 3.065 165.070221 2.666 165.090897 4.798 167.085251 2.659 168.961487 2.624 169.101227 3.407 171.080597 42.855 171.116104 1.614 173.096283 28.538 173.517502 2.065 173.519714 1.471 173.522079 2.572 173.524231 2.889 173.526703 1.38 173.529968 2.483 178.07814 0.778 179.085785 5.63 179.10701 1.432 180.093628 1.729 181.085556 1.938 181.101898 3.828 182.072998 2.227 183.080704 2.622 184.088577 2.194 185.096268 6.859 187.11203 3.194 190.077927 2.236 193.1017 3.234 194.07309 2.268 195.080902 6.529 195.117554 2.701 196.088608 4.048 197.096405 11.384 199.111877 8.331 202.078186 0.823 203.08577 0.89 204.093826 0.802 205.102005 4.036 207.102661 2.963 207.117203 2.256 208.088837 8.92 209.096558 9.756 210.104401 7.706 211.112091 8.023 212.983353 1.585 213.091248 1.75 213.127991 3.41 217.101761 1.154 218.977859 2.016 219.116745 2.116 221.096771 6.025 221.134644 1.957 222.104477 8.962 223.112198 22.683001 224.120483 4.749 225.127716 6.413 227.144104 2.412 229.101334 0.868 230.994415 2.7 231.08075 2.569 231.117493 0.999 232.088974 2.225 233.096909 1.886 234.104004 2.489 235.112183 3.929 237.090897 0.82 237.127899 18.174 239.143494 15.895 240.979919 1.529 241.101547 1.628 244.088608 2.346 245.096497 5.047 246.104736 1.828 247.112167 3.616 248.121017 2.36 249.127884 3.254 251.143875 4.684 258.104401 1.27 259.112122 7.132 260.119904 2.863 261.127716 2.394 263.143494 10.31 265.126221 1.456 265.159241 19.464001 267.175873 2.514 273.12796 2.975 274.135834 6.09 277.159485 1.814 279.138641 5.725 279.175079 22.089001 283.169312 2.727 285.185272 2.883 289.159363 39.244999 297.185364 3.09 307.169861 58.265999 325.074188 1.672 325.180542 28.351999 343.191162 1.729 349.180389 3.94 367.191193 8.856 385.201904 40.195999 403.212006 2.239 END IONS BEGIN IONS TITLE=CCMSLIB00010139804 PEPMASS=403.212 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=MCE-DRUG NAME=prednisolone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139804 SCANS=10080 43.017738 43.139 55.017673 2.321 55.05402 3.595 61.010475 1.915 61.02821 3.069 67.053917 4.025 69.033096 2.716 69.069687 1.795 79.053909 7.222 81.069672 7.638 83.048752 2.484 85.06456 3.501 91.053993 15.465 93.069649 9.912 95.048912 5.426 95.085281 4.479 97.064583 2.69 99.08036 1.956 101.023132 15.054 101.059555 2.342 105.069725 15.733 107.048943 2.495 107.085289 9.662 109.064606 3.761 115.054253 2.993 117.069672 7.676 119.08535 22.601 121.064636 59.344002 123.080307 2.602 125.059532 1.817 128.061813 3.36 129.069717 5.132 130.077667 1.887 131.085526 7.191 132.056854 3.794 133.064636 5.697 133.10141 3.325 135.080338 16.034 139.075378 2.441 141.069916 2.194 142.078033 2.673 143.085526 7.788 145.064835 10.231 145.101196 7.848 147.080414 100.0 148.971436 1.767 149.095856 3.144 149.710983 2.235 150.950974 3.294 153.070038 1.933 155.08551 5.848 157.101105 4.088 158.072601 11.043 159.080521 11.364 159.116394 1.734 161.0961 10.809 163.075195 3.065 165.070312 2.666 165.090897 4.798 167.085114 2.659 168.961487 2.624 169.101227 3.407 171.080597 42.855 171.116104 1.614 173.096298 28.538 173.517502 2.065 173.519714 1.471 173.529968 2.483 179.085846 5.63 179.10701 1.432 180.093628 1.729 181.085556 1.938 181.101898 3.828 182.072998 2.227 183.080765 2.622 184.088577 2.194 185.096283 6.859 187.11203 3.194 190.077927 2.236 193.1017 3.234 194.07309 2.268 195.081024 6.529 195.117554 2.701 196.088638 4.048 197.09642 11.384 199.111893 8.331 205.102005 4.036 207.102661 2.963 207.117203 2.256 208.088928 8.92 209.096603 9.756 210.104431 7.706 211.112137 8.023 213.091248 1.75 213.127991 3.41 218.977859 2.016 219.116745 2.116 221.096786 6.025 221.134644 1.957 222.104492 8.962 223.112228 22.683001 224.120483 4.749 225.127716 6.413 227.144104 2.412 230.994919 2.7 232.089142 1.785 233.097427 1.886 234.104004 2.489 235.112167 3.929 237.127914 18.174 239.143539 15.895 240.979919 1.529 245.096542 1.89 246.105194 1.679 247.112427 3.192 248.121017 2.36 249.127975 3.254 251.143875 4.684 259.112671 5.111 260.120209 1.701 261.127655 2.394 263.143585 10.31 265.126221 1.456 265.159302 19.464001 267.175873 2.514 273.128174 1.624 274.136078 2.405 277.159485 1.814 279.138641 5.725 279.17514 22.089001 283.169312 2.727 285.185272 2.883 289.159485 39.244999 297.185364 3.09 307.170074 58.265999 325.074188 1.672 325.180634 28.351999 343.191162 1.729 349.180389 3.94 367.191193 8.856 385.201904 40.195999 403.212006 2.239 END IONS BEGIN IONS TITLE=CCMSLIB00010139805 PEPMASS=403.212 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=MCE-DRUG NAME=prednisolone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139805 SCANS=10081 43.017815 13.573 61.028278 3.437 81.069748 2.755 85.06459 4.472 97.064705 3.408 99.08036 2.499 101.023209 19.23 101.059433 2.992 107.085358 4.442 119.085358 3.351 121.064713 16.896 123.080254 3.324 125.059532 2.322 131.085648 2.555 133.10173 2.311 135.080444 17.716 139.075195 3.118 145.101151 2.677 147.080521 100.0 149.095886 4.017 159.080673 3.56 161.096176 13.808 163.075287 3.915 165.091003 5.908 171.080673 30.635 173.096375 30.298 173.529968 3.172 185.096161 7.195 187.112198 4.08 197.096375 7.8 199.112091 10.642 207.102814 3.785 209.096527 3.407 211.112442 7.745 213.128021 4.356 218.977859 2.575 221.096771 5.434 223.112396 28.974001 225.127838 8.191 227.14444 3.081 235.112488 4.37 237.128128 23.215 239.143723 20.304001 247.112427 4.078 249.128357 4.157 251.143829 3.159 261.127747 3.058 263.143799 13.17 265.159454 24.863001 267.176605 3.211 277.159668 2.318 279.139038 5.888 279.175293 24.165001 283.169556 3.483 285.185455 3.682 289.159821 46.167 307.170502 50.825001 325.181091 19.860001 349.180908 3.681 367.191956 4.707 385.202545 25.789 END IONS BEGIN IONS TITLE=CCMSLIB00010139806 PEPMASS=403.212 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=MCE-DRUG NAME=prednisolone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139806 SCANS=10082 43.017719 43.139 55.017673 2.321 55.05402 3.595 61.010475 1.915 61.02813 3.069 67.053917 4.025 69.033096 2.716 69.069687 1.795 79.053909 7.222 81.069649 7.638 83.048752 2.484 91.053993 15.465 93.069649 9.912 95.048912 5.426 95.085281 4.479 97.064621 2.69 105.069725 15.733 107.048943 2.495 107.085266 9.662 109.064606 3.761 115.054253 2.993 117.069672 7.676 119.085342 22.601 121.064621 59.344002 123.080391 1.828 128.061813 3.36 129.069717 5.132 130.077667 1.887 131.085495 7.191 132.056854 3.794 133.064636 5.697 133.101242 3.325 135.080307 16.034 139.075485 2.121 141.069916 2.194 142.078033 2.673 143.085526 7.788 145.064835 10.231 145.101212 7.848 147.080429 100.0 148.971436 1.767 149.710983 2.235 150.950974 3.294 153.070038 1.933 155.08551 5.848 157.101105 4.088 158.072601 11.043 159.080566 11.364 159.116394 1.734 161.096161 7.599 165.070312 2.666 165.090286 1.612 167.085114 2.659 168.961487 2.624 169.101227 3.407 171.080597 42.855 171.116104 1.614 173.096298 28.538 173.517502 2.065 179.085846 5.63 180.093628 1.729 181.101898 3.828 182.072998 2.227 183.080765 2.622 184.088577 2.194 185.096512 6.859 187.111771 1.779 190.077927 2.236 193.1017 3.234 194.07309 2.268 195.081024 6.529 195.117554 2.701 196.088638 4.048 197.096451 11.384 199.111816 4.593 205.102005 4.036 207.117203 2.256 208.088928 8.92 209.096619 9.756 210.104431 7.706 211.112183 8.023 219.116745 2.116 221.097061 6.025 221.134644 1.957 222.104492 8.962 223.112289 14.159 224.120483 4.749 225.127945 1.904 230.994919 2.7 232.089142 1.785 233.097427 1.886 234.104004 2.489 235.112 3.929 237.128067 7.751 239.14357 7.506 245.096542 1.89 246.105194 1.679 247.112427 2.505 248.121017 2.36 249.127914 2.6 251.143906 4.684 259.112671 5.111 260.120209 1.701 261.127319 1.673 273.128174 1.624 274.136078 2.405 END IONS BEGIN IONS TITLE=CCMSLIB00010139807 PEPMASS=403.212 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=MCE-DRUG NAME=prednisolone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139807 SCANS=10083 43.01775 11.233 61.028236 3.73 85.064522 4.668 97.064362 3.182 101.023041 19.700001 101.059715 2.971 119.085388 3.425 121.064598 12.0 133.101379 2.503 135.080154 9.942 139.0755 3.194 147.080261 99.117996 149.09581 3.78 159.080185 5.103 161.095917 12.669 163.075104 4.839 165.090988 8.234 171.080475 26.539 173.096161 28.601 173.519714 2.525 179.10701 2.457 181.085556 3.326 185.096024 5.599 187.111984 4.451 197.096436 8.439 199.111725 13.327 207.102417 3.065 211.111649 7.676 213.091248 3.003 213.12796 4.245 221.096344 6.336 223.111969 33.241001 225.127457 7.472 227.143661 3.253 235.11203 6.421 237.127579 24.615 239.143295 23.445999 240.979919 2.624 249.127533 4.443 261.127899 2.469 263.143311 15.389 265.126221 2.499 265.159119 29.646 267.175049 3.746 277.159271 2.525 279.138336 9.825 279.174988 37.911999 283.169037 4.477 285.184998 3.633 289.159149 67.355003 297.185364 5.304 307.169769 100.0 325.074188 2.87 325.180389 48.660999 343.191162 2.967 349.180023 6.762 367.190857 15.2 385.201599 68.987 403.212006 3.843 END IONS BEGIN IONS TITLE=CCMSLIB00010139808 PEPMASS=443.097 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=MCE-DRUG NAME=(-)-Catechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139808 SCANS=10084 41.038658 2.875 42.033913 0.153 43.017925 1.036 43.054298 4.244 50.015167 1.966 51.022972 60.452999 53.00227 0.269 53.038631 1.07 55.017891 1.972 55.054256 0.509 57.069843 1.915 65.038574 7.624 67.01783 0.48 67.054207 3.751 68.997101 1.619 69.033493 0.348 69.069778 0.837 71.012772 0.25 77.038559 30.362 77.040604 0.376 79.017799 7.01 79.054321 0.154 83.049164 0.654 83.085602 0.224 85.101143 1.355 91.054062 0.39 93.033493 1.244 95.049133 15.883 95.052696 0.156 97.028397 0.739 105.033485 7.199 105.044739 2.561 107.012741 1.103 107.049095 1.337 111.04406 2.176 117.069748 0.153 119.049118 2.014 121.028389 18.056999 121.030716 0.155 121.039452 0.827 123.007591 0.23 123.038803 0.48 123.044044 100.0 123.049324 0.92 123.05275 0.566 125.023346 0.85 131.049194 0.373 135.044083 0.533 138.054993 23.346001 138.057556 0.211 138.061111 0.202 139.039047 17.191999 139.041321 0.274 143.033951 1.941 145.064911 0.22 147.044052 2.562 149.714218 0.35 149.717194 0.583 151.039093 10.304 152.062088 0.478 153.018341 12.374 153.02951 0.651 161.059937 0.723 165.055054 1.888 173.514145 0.305 173.518784 0.469 173.522781 0.426 173.524811 0.508 173.527405 0.531 173.531418 0.324 187.111877 0.532 189.055054 0.422 205.12262 8.915 207.06543 0.298 222.149475 12.789 228.102661 0.938 255.065643 0.444 273.07663 3.466 291.08728 3.645 END IONS BEGIN IONS TITLE=CCMSLIB00010139809 PEPMASS=443.097 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=MCE-DRUG NAME=(-)-Catechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139809 SCANS=10085 51.022873 1.314 57.069614 1.301 65.038383 1.573 67.053925 1.964 69.069633 1.255 77.038506 1.239 79.017471 1.759 91.053871 0.829 93.033531 0.767 95.048943 3.855 105.033279 1.392 107.048996 1.968 111.043861 0.987 119.049088 2.901 121.028259 13.28 121.038551 0.87 123.044098 100.0 123.052475 1.486 125.023376 2.229 135.044083 1.155 138.055099 9.207 139.039124 26.131001 143.033951 4.653 147.044052 6.719 151.039185 16.552 153.018387 25.913 161.059937 1.897 165.055054 4.952 173.514145 0.799 173.518784 1.229 173.52742 1.393 173.531418 0.849 189.055054 1.107 205.122787 7.955 207.06543 0.782 222.149506 33.543999 228.102661 2.461 255.065643 1.164 273.07663 9.09 291.08728 9.56 END IONS BEGIN IONS TITLE=CCMSLIB00010139810 PEPMASS=443.097 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=MCE-DRUG NAME=(-)-Catechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139810 SCANS=10086 51.022873 1.37 57.069614 1.357 65.038383 1.641 67.053925 2.049 69.069633 1.308 77.038506 1.292 79.017471 1.835 91.053871 0.864 93.033531 0.8 95.048943 4.02 105.033279 1.452 107.048996 2.052 111.043861 1.029 119.049088 3.025 121.028259 13.85 121.038551 0.907 123.043915 100.0 123.052475 1.55 125.023376 2.325 135.044083 1.205 138.054916 9.602 139.038986 27.253 143.033951 4.852 147.044067 7.008 151.039062 5.453 153.01828 27.025 161.059937 1.978 165.055206 0.847 173.518784 1.282 189.055054 1.155 207.06543 0.815 228.102463 1.586 END IONS BEGIN IONS TITLE=CCMSLIB00010139811 PEPMASS=443.097 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=MCE-DRUG NAME=(-)-Catechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139811 SCANS=10087 123.044189 100.0 138.055298 4.715 139.039246 14.619 147.043777 0.86 151.039215 16.35 153.018494 14.672 165.055084 2.846 173.52742 1.508 205.122849 4.455 222.149551 36.294998 228.102722 2.663 255.06514 1.259 273.076752 9.836 291.087494 10.344 END IONS BEGIN IONS TITLE=CCMSLIB00010139812 PEPMASS=443.097 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=MCE-DRUG NAME=(-)-Catechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139812 SCANS=10088 123.044182 100.0 138.055191 8.548 139.03923 18.358999 147.044159 1.39 151.0392 16.552 153.018478 17.535 165.055023 4.952 173.514145 0.799 173.531418 0.849 205.122757 7.955 222.149445 30.503 228.102722 2.024 255.066284 0.913 273.076385 4.998 291.087036 8.325 END IONS BEGIN IONS TITLE=CCMSLIB00010139813 PEPMASS=524.036 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=MCE-DRUG NAME=Ceftiofur [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 INCHIAUX=ZBHXIWJRIFEVQY-IHMPYVIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139813 SCANS=10089 40.018265 0.359 41.026077 7.555 42.033894 0.824 43.029144 2.989 44.04958 0.252 44.979393 17.783001 45.033539 2.107 45.98724 0.501 46.995094 0.396 51.022976 0.579 52.018215 0.578 53.002239 1.759 53.026077 0.259 53.038582 3.736 54.033852 0.599 55.017872 0.868 55.029079 3.015 56.013084 2.607 56.97937 22.527 57.020878 7.08 57.987206 0.255 58.982471 0.798 58.995007 0.482 59.990253 11.903 60.044403 2.536 60.99807 0.51 61.028378 0.567 63.022923 0.338 65.03849 1.198 66.021286 0.347 66.033897 0.247 67.029045 1.727 67.041641 0.343 68.013062 1.079 68.036865 0.998 68.049393 1.037 68.979309 1.586 69.044601 0.398 69.987152 3.368 70.028648 0.394 70.982407 1.204 70.994972 1.134 71.990196 7.617 72.044365 1.089 72.998047 0.957 73.010521 0.923 74.005852 0.654 74.989891 0.965 78.033653 0.534 79.02906 0.682 80.036865 1.007 80.049332 4.911 81.044662 1.088 81.974602 0.486 82.039909 0.298 82.982407 3.705 82.99498 0.65 83.990227 16.568001 84.00798 0.257 84.044266 0.56 84.998032 1.126 85.010574 19.035 86.005783 0.391 87.001114 7.927 89.023209 0.291 90.000763 0.685 91.041687 0.277 92.036903 0.409 92.049454 2.479 92.979317 0.66 93.044731 1.001 93.057297 1.17 94.039948 8.888 94.994972 1.849 95.012672 27.818001 95.019135 0.384 95.023849 0.906 95.047768 1.021 95.060226 0.507 95.99015 0.783 96.002808 0.867 96.044281 1.518 96.998047 5.354 97.010582 8.208 97.993294 2.38 98.005829 2.662 99.001091 9.33 99.985092 0.932 100.008934 47.458 100.011978 0.441 100.021324 5.843 101.005447 0.548 102.000557 0.46 105.044609 0.564 106.028656 0.428 106.039978 0.61 106.05233 0.586 107.047791 0.718 107.060371 1.146 108.044357 0.973 108.055603 0.408 110.005836 0.498 110.07132 0.45 110.989868 1.377 111.001129 1.579 111.013222 0.443 111.055283 0.703 112.008949 1.945 112.021568 5.291 112.039352 2.549 113.016716 1.743 114.000793 2.157 114.996025 1.917 116.027657 1.961 116.98259 0.606 119.047798 0.315 120.055603 3.549 121.050835 0.49 122.006142 0.707 122.058655 0.47 123.001129 1.242 123.013672 0.278 123.018875 0.245 123.043007 0.717 124.008949 27.580999 124.011459 0.279 124.021553 6.466 124.037895 0.533 124.050606 0.249 125.004181 46.903999 125.016472 1.423 125.019768 0.396 125.026886 0.577 126.001907 1.934 126.004913 0.237 126.012032 70.688004 126.014313 1.254 126.017494 0.81 126.020798 0.512 126.023926 0.516 126.033463 0.37 126.037033 0.454 127.019821 67.446999 127.022232 0.68 127.025284 0.561 127.980103 0.38 128.016327 2.846 128.027313 0.748 129.000412 1.288 133.006638 0.928 133.05098 0.241 134.047562 0.946 134.05867 4.147 135.05571 0.716 137.017044 0.594 138.000977 0.515 138.012115 4.3 138.024506 0.29 138.995972 0.952 139.019882 11.127 139.032593 3.354 140.003952 0.462 140.016525 4.597 140.027802 0.672 140.999268 9.247 141.048492 0.668 142.973831 0.384 143.993683 2.326 144.02272 7.276 145.006653 0.353 145.990433 0.425 149.71167 0.306 149.713943 0.688 149.71608 0.978 149.719116 0.461 151.02034 0.994 151.032547 0.549 151.050293 0.717 151.0616 0.232 151.99144 0.233 152.016586 26.073 152.027756 0.242 152.034164 0.441 153.02301 1.073 154.007095 0.883 154.030777 0.244 155.014603 1.315 155.027451 2.572 156.011063 7.118 156.022949 9.686 157.9841 0.518 165.011581 0.678 165.023331 1.247 166.022522 0.413 166.030899 54.227001 166.034103 0.817 166.038971 0.29 167.010895 0.54 167.014893 0.319 167.02774 15.951 167.038544 0.665 168.011108 0.644 168.022446 0.254 168.023972 0.475 170.027573 0.761 170.038406 0.424 171.988846 2.435 173.521393 0.388 173.524002 1.078 173.527237 0.27 173.532364 0.674 179.002487 0.924 180.01033 0.655 181.018097 2.118 182.001663 0.294 182.025925 6.04 183.022369 0.245 183.033936 3.628 184.000595 0.396 185.049576 0.842 192.033661 0.558 193.018127 1.913 195.022461 0.503 196.041946 0.928 197.049393 50.647999 198.003494 0.576 199.995071 2.263 201.044449 10.386 202.028702 1.074 208.995026 1.266 209.013153 20.936001 209.979355 0.373 210.021027 40.483002 211.017899 5.849 211.028809 0.998 211.995331 1.194 212.037994 0.594 213.044586 4.989 215.989563 0.645 223.030197 0.567 224.036728 0.7 225.044724 0.864 225.998337 1.052 227.005981 6.847 227.023605 0.532 232.066177 0.641 239.012695 2.496 241.021713 0.312 241.039413 100.0 244.066223 0.754 245.050034 0.66 249.026962 1.071 252.015289 0.801 252.985611 0.585 253.993393 0.85 257.016754 4.341 258.024109 0.927 259.032196 0.76 261.033936 0.528 265.99408 0.825 277.021545 2.072 277.046356 0.741 283.032562 0.936 284.005463 2.813 285.01178 7.307 293.041046 0.752 324.059021 2.781 352.054382 0.562 396.042297 0.916 524.034302 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010139814 PEPMASS=524.036 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=MCE-DRUG NAME=Ceftiofur [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 INCHIAUX=ZBHXIWJRIFEVQY-IHMPYVIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139814 SCANS=10090 44.979248 4.929 53.038437 1.125 55.0289 1.348 56.012959 1.346 56.979286 0.495 57.020699 1.831 59.990143 0.736 60.044399 2.536 65.038376 0.718 67.028877 0.472 68.036774 0.609 68.049377 1.037 69.044487 0.398 70.028648 0.394 71.990013 3.364 72.998016 0.676 73.01049 0.923 74.00576 0.375 78.033531 0.534 80.049248 4.911 81.044464 0.403 83.990097 1.389 84.044136 0.415 85.010468 9.207 86.005714 0.391 87.001106 0.389 90.000664 0.685 92.049431 1.218 93.057304 1.17 94.039833 0.666 95.012672 27.818001 95.019135 0.384 95.023621 0.743 95.060226 0.507 96.044189 1.518 97.01049 7.688 97.993248 0.751 98.005661 2.379 99.000931 4.446 99.985054 0.802 100.008911 1.449 100.021294 5.843 101.005447 0.548 102.000557 0.46 105.044609 0.564 106.028656 0.428 106.05233 0.586 107.060371 1.146 108.044304 0.544 110.005775 0.498 110.989868 1.377 111.001175 0.622 111.013222 0.443 112.021553 5.291 112.039352 2.549 113.016487 0.545 114.000793 2.157 116.027634 1.961 116.98259 0.606 120.055519 0.494 122.006142 0.707 123.001167 0.387 123.043625 0.428 124.009033 3.159 124.021538 6.466 124.037895 0.533 125.00415 46.903999 125.014877 1.161 125.019768 0.396 125.026886 0.577 126.002327 1.934 126.012077 49.564999 126.020798 0.512 126.023384 0.516 126.033463 0.37 127.019814 22.306999 127.980103 0.38 128.016327 2.846 128.027313 0.748 129.000412 1.288 134.047562 0.946 134.058533 0.72 135.05571 0.716 137.017166 0.594 138.000977 0.515 138.012222 3.042 138.995743 0.72 139.019943 3.105 139.032593 3.354 140.016541 4.597 140.027924 0.665 140.999268 9.247 141.048492 0.668 142.973831 0.384 143.993683 2.326 144.022736 7.276 145.990433 0.425 151.02121 0.657 151.050262 0.717 152.016632 26.073 153.023041 1.073 154.007233 0.883 155.01442 0.685 155.02774 1.402 156.011063 7.118 156.022995 9.686 157.9841 0.518 165.011566 0.678 165.02446 0.618 166.031082 32.807999 167.010895 0.54 167.02774 15.951 167.03746 0.401 168.010986 0.644 168.024719 0.475 170.027573 0.761 171.988846 2.435 173.524338 1.041 173.532364 0.674 179.002563 0.924 180.01033 0.655 181.018143 2.118 182.026093 6.04 183.033936 3.628 184.000595 0.396 185.049576 0.842 192.033661 0.558 193.018127 1.913 195.022461 0.503 196.042358 0.928 197.049591 35.174999 198.003922 0.576 199.995071 2.263 201.044449 10.386 202.028702 1.074 208.994186 0.487 209.013412 12.864 210.021103 40.483002 211.018173 5.849 211.995331 1.194 212.037994 0.594 213.044617 4.989 215.989563 0.645 223.030197 0.567 224.036728 0.7 225.044724 0.864 225.998337 1.052 227.005981 6.847 232.066177 0.641 239.012695 2.496 241.039444 100.0 244.066513 0.754 245.050034 0.66 249.026962 1.071 252.015289 0.801 252.985611 0.585 253.993393 0.85 257.016754 4.341 258.024109 0.927 259.032196 0.76 261.033936 0.528 265.99408 0.825 277.021545 2.072 277.046356 0.741 283.032562 0.936 284.005463 2.813 285.01178 7.307 293.041046 0.752 324.059021 2.781 352.054382 0.562 396.042297 0.916 524.034302 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010139815 PEPMASS=524.036 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=MCE-DRUG NAME=Ceftiofur [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 INCHIAUX=ZBHXIWJRIFEVQY-IHMPYVIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139815 SCANS=10091 44.979248 9.944 53.038437 2.27 55.0289 2.72 56.012959 2.715 56.979286 0.999 57.020699 3.695 59.990143 1.486 60.044201 2.657 65.038376 1.449 67.028877 0.952 68.036774 1.228 68.049377 2.092 69.044487 0.804 70.028648 0.794 71.990013 6.786 72.998016 1.364 73.01049 1.862 74.00576 0.756 78.033531 1.078 80.04921 9.909 81.044464 0.812 83.990097 2.802 84.044136 0.837 85.010429 18.575001 86.005714 0.789 87.001106 0.785 90.000664 1.382 92.04921 2.458 93.057213 2.36 94.039833 1.343 95.012573 56.125 95.019135 0.774 95.023621 1.498 95.060226 1.022 96.044189 3.062 97.01046 15.511 97.993248 1.514 98.005661 4.8 99.000931 8.969 99.985054 1.619 100.008911 2.923 100.021294 11.788 101.005447 1.106 102.000557 0.928 105.044609 1.137 106.028656 0.863 106.05233 1.183 107.060242 2.215 108.044304 1.098 110.005775 1.004 110.989716 2.779 111.001175 1.255 111.013222 0.894 112.021423 10.675 112.03923 5.126 113.016487 1.099 114.000679 4.351 116.02755 3.956 116.98259 1.222 120.055519 0.996 122.006142 1.426 123.001167 0.78 123.043625 0.863 124.009033 6.373 124.021439 13.045 124.037895 1.076 125.004105 94.632004 125.014877 2.342 125.019768 0.799 125.026886 1.164 126.002327 3.902 126.011955 100.0 126.020798 1.034 126.023384 1.041 126.033463 0.747 127.019775 45.005001 127.980103 0.768 128.016327 5.741 128.027313 1.509 129.000412 2.598 134.047562 1.908 134.058533 1.452 137.017166 1.199 138.000977 1.038 138.012115 6.137 138.995743 1.453 139.019943 6.264 139.032516 5.401 140.016464 9.275 140.027924 1.342 140.999207 18.657 141.04837 0.812 142.973831 0.776 143.993607 4.692 144.022614 14.68 145.990433 0.857 151.02121 1.325 151.050262 1.446 152.016251 9.898 153.022812 2.166 154.007233 1.782 155.01442 1.383 155.027771 2.828 156.011078 14.361 156.02301 13.84 157.9841 1.045 165.011566 1.367 165.024643 0.959 166.031021 66.192001 167.027527 5.264 167.03746 0.809 168.011154 1.298 168.024719 0.957 171.988724 4.235 173.524338 2.1 179.002563 1.864 181.018021 3.985 182.026047 12.036 183.033951 7.319 184.000595 0.8 192.033661 1.125 193.018127 3.859 197.049576 9.865 198.003922 1.162 199.995209 4.566 201.044067 1.441 208.994186 0.983 209.013596 6.56 210.02121 7.068 211.995041 1.472 225.04425 0.87 225.998734 1.697 227.006149 3.116 245.049652 1.138 249.026901 1.135 END IONS BEGIN IONS TITLE=CCMSLIB00010139816 PEPMASS=524.036 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=MCE-DRUG NAME=Ceftiofur [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 INCHIAUX=ZBHXIWJRIFEVQY-IHMPYVIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139816 SCANS=10092 60.044495 3.751 80.049545 0.908 85.010765 1.782 92.049698 1.507 93.057518 0.777 95.012856 18.458 97.010735 1.465 107.060493 1.696 110.990051 1.695 112.021706 4.778 112.039497 3.771 114.001106 1.192 116.027832 1.168 124.021759 4.308 125.004524 7.085 126.012238 45.914001 127.020157 3.489 135.05571 1.059 138.01268 1.114 139.032715 4.961 140.016678 4.113 140.99939 3.606 141.048553 0.989 143.993896 1.129 144.022964 5.836 152.016724 38.571999 153.023529 0.734 155.027649 0.896 156.011093 6.393 156.023026 14.329 165.024307 0.914 166.031235 16.497999 167.010895 0.799 167.027802 23.598 168.010757 0.746 170.027573 1.126 171.988983 3.602 173.532364 0.998 180.01033 0.969 181.018173 3.134 182.026169 8.936 183.033936 2.501 185.049515 1.245 195.022461 0.744 196.042328 1.373 197.049637 52.035999 199.99469 1.185 201.04454 15.364 202.028656 1.589 209.013412 19.031 210.021179 59.889 211.018234 8.653 211.995499 1.766 212.037994 0.879 213.044769 5.659 215.989563 0.954 223.030197 0.839 224.036728 1.035 225.044952 1.279 225.998016 1.556 227.005981 10.13 232.066177 0.949 239.012741 3.692 241.039658 100.0 244.066513 1.116 245.050369 0.977 249.027252 1.584 252.015289 1.184 252.985611 0.866 253.993393 1.257 257.016815 6.422 258.023712 0.754 265.99408 1.221 277.022125 3.066 283.032684 1.384 284.005798 4.162 285.011932 8.502 293.040985 1.112 324.059479 2.102 END IONS BEGIN IONS TITLE=CCMSLIB00010139817 PEPMASS=524.036 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=MCE-DRUG NAME=Ceftiofur [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 INCHIAUX=ZBHXIWJRIFEVQY-IHMPYVIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139817 SCANS=10093 60.044415 1.178 95.012802 3.079 112.021736 1.163 112.039307 1.225 125.004585 0.92 126.012154 13.148 139.032455 1.783 140.999603 0.581 144.022797 1.142 152.016586 9.086 156.010727 0.682 156.022888 2.715 166.031204 1.005 167.027649 6.582 171.988708 0.597 181.018295 1.312 182.026031 2.769 183.033783 0.646 185.049652 0.84 196.042404 0.831 197.049469 9.824 201.044312 5.763 202.028778 0.591 209.013245 3.937 210.020981 24.687 211.017975 1.773 213.044495 4.989 227.005859 2.769 239.01265 2.242 241.039291 100.0 249.026443 0.515 257.016602 1.48 258.024323 0.927 259.032196 0.76 261.033936 0.528 277.020447 1.101 277.046356 0.741 283.032349 0.603 284.005066 2.272 285.011658 7.307 293.041107 0.62 324.058777 2.781 352.054382 0.562 396.042297 0.916 524.034302 2.557 END IONS BEGIN IONS TITLE=CCMSLIB00010139818 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139818 SCANS=10094 40.780857 0.153 41.026073 0.16 41.038624 0.275 43.017895 0.484 44.979416 6.831 46.995064 0.184 50.015141 2.251 51.022949 21.360001 51.778339 0.105 52.018208 0.894 52.030773 2.012 53.002216 0.347 53.025986 0.098 53.038601 25.240999 54.033833 0.324 55.01786 7.764 57.069881 0.846 57.987198 0.202 63.022907 1.565 65.038551 3.916 66.033699 0.147 66.04641 0.149 67.017876 0.133 67.041611 0.238 67.054207 0.219 68.049438 0.711 68.979324 1.327 69.069809 0.155 70.994972 0.315 74.015121 0.103 77.038528 23.02 77.040825 0.34 78.031052 0.106 78.033783 17.466 78.035789 0.19 78.046371 0.672 79.017815 0.327 79.041603 3.96 79.054199 7.404 79.056374 0.102 80.049416 31.183001 80.051514 0.692 81.03347 1.015 81.044678 0.417 81.057243 0.259 82.052505 0.149 84.080742 2.189 87.022835 0.216 89.038544 1.672 90.046371 0.804 91.054199 1.279 92.049431 9.943 92.052032 0.172 93.044632 0.162 93.057281 0.638 94.065063 0.112 95.012741 0.293 95.049095 23.257999 95.052216 0.384 96.044365 0.701 96.080658 0.101 97.006943 0.151 97.010605 34.216999 97.014053 0.306 98.015053 0.111 102.046379 0.322 105.044685 3.841 106.028709 3.321 106.052498 0.217 106.065132 0.095 107.042 0.191 107.044731 0.439 107.046913 0.211 107.04908 100.0 107.052879 0.927 107.054932 0.561 107.05687 0.136 107.06028 1.396 108.068176 0.159 110.060173 0.098 113.038536 0.182 115.054176 0.451 117.057297 0.129 118.028664 0.534 119.060333 10.713 119.062729 0.138 120.068146 16.434999 120.070213 0.238 121.01059 0.331 124.039238 2.133 128.049438 0.134 129.057297 0.166 130.065094 0.187 132.068192 0.264 133.076004 0.511 134.018433 0.195 134.08374 0.121 135.02623 1.172 135.038025 0.137 135.044006 27.832001 135.046371 0.139 135.050125 0.175 135.056122 0.212 135.09169 0.13 139.054245 0.354 140.049362 0.21 145.010635 0.289 146.018494 0.17 149.1073 0.17 149.712906 0.186 149.715912 0.399 149.718246 0.204 152.061935 0.141 153.102234 0.402 161.107315 0.342 162.037277 2.082 162.115158 0.263 163.045135 0.386 163.050217 0.532 163.054138 0.261 163.112579 0.213 163.116058 0.453 163.119995 0.671 163.122971 53.91 163.1306 0.5 163.133545 0.102 164.05806 2.121 165.069916 0.132 166.065231 0.263 167.073059 0.69 168.068314 0.286 168.080933 0.234 169.076141 0.279 171.026382 0.333 172.021729 0.704 173.02951 1.97 173.519913 0.635 173.523834 0.375 173.526657 0.294 173.534439 0.211 177.102341 0.638 179.11795 0.356 189.102448 0.24 201.048386 0.851 202.056335 0.561 207.101624 0.164 207.112946 35.48 207.12204 0.129 207.124466 0.285 208.034256 0.111 216.080887 0.114 244.103348 0.529 245.111435 0.536 272.098724 0.45 273.106781 0.346 297.159027 0.205 341.150543 0.423 425.153717 4.539 END IONS BEGIN IONS TITLE=CCMSLIB00010139819 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139819 SCANS=10095 53.038486 4.461 78.033562 5.841 80.04924 24.596001 84.080704 4.686 95.049118 3.406 97.010368 28.224001 106.028534 8.412 107.048958 85.156998 119.059845 3.095 120.068192 5.22 124.039055 9.031 135.025589 4.034 135.043915 100.0 135.056122 3.261 162.037415 4.928 163.122986 36.271999 164.057999 4.309 173.519577 9.768 173.526505 4.528 173.534439 3.242 189.102524 2.882 201.048386 13.09 202.056335 8.629 207.113068 71.920998 244.103348 8.147 245.111435 8.244 272.098724 6.932 273.106781 5.33 297.159027 3.158 341.150543 6.509 425.153717 69.847 END IONS BEGIN IONS TITLE=CCMSLIB00010139820 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139820 SCANS=10096 53.038486 4.461 78.033562 5.841 80.049255 24.596001 84.080688 4.686 95.049118 3.406 97.010452 23.959999 106.028503 8.412 107.048965 85.156998 119.059845 3.095 120.06823 5.22 124.039055 7.531 135.025589 4.034 135.043945 100.0 162.037811 4.928 163.123001 31.438 164.058121 4.309 173.518967 9.768 173.534439 3.242 201.048386 13.09 202.056168 8.629 207.113281 18.348 244.103119 5.269 END IONS BEGIN IONS TITLE=CCMSLIB00010139821 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139821 SCANS=10097 97.010117 9.424 135.044189 5.547 173.526505 6.482 207.112793 41.608002 341.150665 8.896 425.153717 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139822 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139822 SCANS=10098 80.049202 11.456 84.080727 2.841 97.010353 30.171 106.02858 5.781 107.04892 21.132 120.0681 2.258 124.039062 9.654 135.043854 100.0 135.056122 3.486 162.036774 3.126 163.122955 38.775002 164.057861 4.047 173.52095 4.61 189.102524 3.081 201.048401 4.791 202.056686 4.66 207.113129 76.884003 244.1035 8.71 245.111435 8.813 272.098724 7.411 273.106781 5.698 297.159027 3.376 341.150421 6.958 END IONS BEGIN IONS TITLE=CCMSLIB00010139823 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139823 SCANS=10099 53.038361 4.882 78.03347 4.481 80.049248 26.663 84.080772 4.976 95.049118 3.728 97.010429 26.224001 106.028496 9.207 107.04895 86.889 119.059845 3.388 120.068283 5.713 124.038933 6.14 135.025528 3.66 135.0439 100.0 162.037399 5.394 163.12294 27.363001 164.058121 4.716 173.519455 10.691 201.048203 14.327 202.056091 8.592 207.113113 18.111 244.102997 5.767 END IONS BEGIN IONS TITLE=CCMSLIB00010139824 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139824 SCANS=10100 97.010117 9.424 135.044189 5.547 207.112518 41.608002 341.150665 8.896 425.15329 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139825 PEPMASS=425.153 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=MCE-DRUG NAME=Eprosartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ INCHIAUX=OROAFUQRIXKEMV-LDADJPATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139825 SCANS=10101 80.049232 10.575 97.010361 27.454 106.028656 5.781 107.048988 21.132 124.039024 8.421 135.043884 100.0 135.056183 3.486 163.123001 35.293999 201.048401 4.791 202.056351 4.064 207.113144 63.150002 244.103424 7.242 245.111023 8.813 272.099487 7.411 273.106598 5.698 341.150574 6.958 END IONS BEGIN IONS TITLE=CCMSLIB00010139826 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139826 SCANS=10102 41.516167 0.072 41.768173 0.157 45.019997 0.061 48.766895 0.239 50.015144 0.072 51.022968 0.547 52.018162 0.07 53.03862 0.251 54.04641 0.545 55.017925 0.058 62.01511 0.113 62.018429 0.13 63.022919 3.046 64.018227 0.099 64.030716 1.461 65.038574 1.139 74.015045 0.265 75.022888 0.275 76.030716 0.248 77.038536 2.551 78.046349 0.289 81.033455 0.267 86.01516 0.094 87.022896 1.463 88.018166 0.349 88.030754 0.129 89.038544 2.934 90.033806 0.308 90.046349 0.149 91.054199 0.198 92.025612 12.825 92.028252 0.136 92.036827 0.313 95.049095 3.858 98.015053 0.341 99.022888 0.356 100.030678 0.112 102.046341 0.785 104.049438 0.177 105.033455 0.189 105.044685 0.548 110.015099 0.062 111.022827 0.122 113.038528 4.857 114.033813 0.911 114.046356 0.423 115.054176 2.169 116.049416 0.486 116.062027 0.089 117.057243 0.429 119.049072 0.063 120.04435 0.081 122.015106 0.089 123.022873 0.114 124.030716 0.089 125.038506 0.338 126.046341 1.213 127.041641 0.111 127.054192 0.182 128.049423 0.536 128.061951 0.059 129.044769 0.057 130.028732 0.38 130.039948 0.132 132.044403 0.066 132.056915 0.147 137.038498 0.239 138.046417 0.466 139.054184 13.209 139.056686 0.11 139.060257 0.109 140.046173 0.052 140.049438 10.99 140.061996 2.552 141.05722 0.376 141.069824 0.184 143.049057 0.065 145.064758 0.468 146.059967 0.167 149.038559 0.198 149.711029 0.07 149.715408 0.234 149.717789 0.152 149.724838 0.054 150.042801 0.054 150.046356 2.658 151.054184 1.146 152.049454 0.328 152.061981 8.553 152.065735 0.068 153.05722 0.189 153.065689 0.051 153.069794 1.984 154.065079 0.305 155.060333 0.217 163.054092 0.11 164.049561 0.351 165.057358 0.427 165.069962 0.183 166.05687 0.152 166.060913 0.059 166.06517 24.351999 166.07341 0.187 166.075699 0.076 167.059845 0.13 167.06221 0.167 167.064835 0.459 167.06871 0.052 167.072983 65.288002 167.081009 0.538 167.083755 0.182 167.086121 0.106 167.088516 0.118 168.080856 0.162 169.0522 0.061 169.064819 1.187 170.060074 0.121 173.520248 0.112 173.524109 0.228 173.526276 0.071 176.049637 0.091 177.057404 0.602 178.065186 2.015 179.060486 0.231 179.073013 2.985 180.058044 0.059 180.071442 0.254 180.08078 34.313999 180.090103 0.263 180.092773 0.092 180.095383 0.067 181.064835 0.243 181.084152 0.194 181.088531 0.275 182.060226 0.056 183.067749 0.201 184.075745 0.46 189.925781 0.168 190.065109 0.226 191.073105 0.073 192.080795 0.296 194.060211 0.66 195.025925 0.317 195.034378 0.257 195.045517 0.055 195.051331 0.128 195.054352 0.191 195.057343 0.707 195.059464 0.444 195.067932 100.0 195.076309 0.536 195.07843 0.664 195.081482 0.252 195.084564 0.117 195.087128 0.087 195.101608 0.235 195.110214 0.325 195.121414 0.112 196.07576 3.666 206.060089 0.166 207.067932 0.233 208.052505 0.11 208.064178 0.105 208.066437 0.08 208.075775 14.167 208.087265 0.11 209.072052 0.058 209.083572 11.665 209.095444 0.063 209.107346 0.108 210.091324 0.23 254.019196 0.269 254.031204 0.235 254.08107 39.257999 254.131027 0.205 254.143829 0.311 END IONS BEGIN IONS TITLE=CCMSLIB00010139827 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139827 SCANS=10103 62.018429 0.288 92.025497 1.048 95.049004 0.592 130.028763 0.318 152.062225 0.385 153.069763 0.415 166.065338 0.802 167.073029 19.209 173.520248 0.248 173.525558 0.274 179.073044 0.601 180.080963 20.823999 181.06543 0.241 181.088211 0.608 183.067215 0.297 189.925781 0.37 192.080826 0.617 194.060501 0.698 195.025925 0.699 195.034378 0.566 195.068008 100.0 195.101608 0.518 195.110214 0.718 195.121414 0.248 196.075775 4.058 208.052505 0.242 208.076035 12.054 209.083725 10.494 209.107346 0.238 210.091064 0.26 254.019196 0.593 254.031204 0.518 254.08107 86.648003 254.131027 0.452 254.143829 0.687 END IONS BEGIN IONS TITLE=CCMSLIB00010139828 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139828 SCANS=10104 62.018429 0.288 92.025497 1.048 95.049004 0.592 130.028763 0.318 152.062225 0.385 153.069763 0.415 166.065338 0.802 167.073029 19.209 173.520065 0.192 173.525558 0.274 179.073044 0.601 180.080963 20.823999 181.06543 0.241 181.088211 0.608 183.067215 0.297 192.080826 0.617 194.060501 0.698 195.025925 0.699 195.034378 0.566 195.068008 100.0 195.101608 0.518 195.110214 0.718 195.121414 0.248 196.075775 4.058 208.052505 0.242 208.076035 12.054 209.083725 10.494 209.107346 0.238 210.091064 0.26 254.081558 2.731 END IONS BEGIN IONS TITLE=CCMSLIB00010139829 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139829 SCANS=10105 173.520386 0.286 189.925781 0.427 195.067719 3.167 208.07605 0.875 254.019196 0.685 254.031204 0.598 254.081055 100.0 254.131027 0.522 254.143829 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010139830 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139830 SCANS=10106 62.018417 0.242 92.025421 1.048 95.048965 0.567 130.028809 0.27 152.062042 0.302 153.069611 0.415 166.065491 0.771 167.073013 19.209 179.073135 0.601 180.080963 20.823999 181.06543 0.241 181.088379 0.608 192.080795 0.538 194.060516 0.666 195.026123 0.657 195.034363 0.566 195.068039 100.0 195.101608 0.518 195.11026 0.718 195.121414 0.248 196.075821 4.001 208.052505 0.242 208.07605 12.054 209.083771 10.494 209.107346 0.238 210.091064 0.26 254.081711 2.731 END IONS BEGIN IONS TITLE=CCMSLIB00010139831 PEPMASS=254.081 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=MCE-DRUG NAME=Cridanimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 INCHI=InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) INCHIAUX=UOMKBIIXHQIERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139831 SCANS=10107 189.925781 0.427 195.067719 3.167 208.07605 0.875 254.019196 0.685 254.031204 0.598 254.081055 100.0 254.131027 0.522 254.143829 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010139832 PEPMASS=550.086 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=MCE-DRUG NAME=XL-784 (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139832 SCANS=10108 41.026028 1.189 42.033867 16.812 43.041687 0.849 44.049503 0.977 54.03384 0.609 55.04166 0.583 56.049442 11.805 57.05727 0.263 59.048977 9.945 68.049324 0.597 69.044662 2.793 69.991898 0.872 70.052437 0.41 71.060303 1.085 73.039558 0.882 81.044495 7.366 82.052315 4.992 83.060226 100.0 83.062485 1.345 83.066162 0.59 84.068062 65.616997 84.070396 0.908 97.07592 1.84 98.083809 0.297 108.011192 1.284 109.075989 0.282 111.055084 3.27 114.018181 0.814 125.037674 4.565 126.065926 2.521 127.033638 1.105 127.062714 0.515 128.057907 3.585 143.068787 84.714996 143.071396 0.521 143.079575 1.599 143.094772 0.699 149.700928 0.354 149.704361 0.556 149.707855 0.826 149.711456 0.933 149.714966 2.059 149.717834 1.893 149.722366 1.237 149.725647 0.782 149.729202 0.513 149.732498 0.302 149.735733 0.289 154.073502 6.825 155.081161 6.928 159.063934 1.234 173.520477 0.909 173.524368 1.249 173.526398 1.094 173.531876 0.896 185.092239 1.563 186.09996 12.771 187.108444 0.677 204.037949 1.02 239.007141 14.58 270.996918 0.994 302.969116 1.267 385.02417 1.826 446.040619 2.457 457.044678 1.685 489.071167 1.15 518.063477 0.919 END IONS BEGIN IONS TITLE=CCMSLIB00010139833 PEPMASS=550.086 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=MCE-DRUG NAME=XL-784 (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139833 SCANS=10109 56.049191 1.076 59.048862 11.739 68.049202 0.705 69.991898 1.03 81.044312 7.761 82.052162 5.893 83.059982 26.715 83.066162 0.696 84.067818 17.784 108.011162 1.027 111.054924 1.955 114.018181 0.961 125.037674 5.389 126.065842 2.976 127.033638 1.305 143.068756 100.0 143.079575 1.888 143.094772 0.826 149.722595 1.46 154.073395 5.137 155.081161 8.178 159.063934 1.456 173.519562 1.073 173.526398 1.291 173.531876 1.057 185.092239 1.845 186.099976 15.075 187.108444 0.799 204.037949 1.204 239.007172 17.209999 270.996918 1.173 302.96933 0.718 385.02417 2.155 446.040619 2.9 457.044678 1.989 489.071167 1.358 518.063477 1.085 END IONS BEGIN IONS TITLE=CCMSLIB00010139834 PEPMASS=550.086 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=MCE-DRUG NAME=XL-784 (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139834 SCANS=10110 56.049191 3.293 59.048847 33.509998 68.049202 2.158 69.991898 3.151 81.044312 23.749001 82.052162 18.034 83.059967 81.75 83.066162 2.13 84.06781 54.419998 108.011162 3.144 111.054924 5.981 114.018188 2.701 126.065872 9.106 143.068649 100.0 154.073364 15.72 155.081161 25.024 173.526398 3.951 186.100082 2.211 204.037949 3.685 239.007172 52.664001 270.996918 3.59 302.96933 2.196 END IONS BEGIN IONS TITLE=CCMSLIB00010139835 PEPMASS=550.086 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=MCE-DRUG NAME=XL-784 (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139835 SCANS=10111 59.048843 11.739 83.060028 4.619 84.067886 2.487 114.018181 0.961 125.037552 3.615 126.065773 1.387 127.033661 0.698 143.06871 100.0 143.079575 1.888 143.094772 0.826 154.073456 1.954 173.531876 1.057 185.092239 1.845 186.099899 15.075 385.02417 2.155 457.044678 1.989 518.064026 0.978 END IONS BEGIN IONS TITLE=CCMSLIB00010139836 PEPMASS=550.086 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=MCE-DRUG NAME=XL-784 (free base) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139836 SCANS=10112 59.048916 10.576 83.060081 1.639 125.037758 8.366 127.033623 2.025 143.068878 100.0 149.722595 2.266 159.063934 2.261 173.519562 1.666 186.100067 22.098 187.108444 1.24 446.040619 4.503 489.071167 2.107 518.062927 1.685 END IONS BEGIN IONS TITLE=CCMSLIB00010139837 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139837 SCANS=10113 40.018257 2.614 42.033936 0.156 43.029121 0.373 43.983807 1.744 44.979366 4.809 44.991535 0.244 45.987099 1.517 46.99493 7.637 48.002747 9.65 48.006523 0.277 53.99749 0.835 55.029102 2.347 56.979397 0.632 59.990273 0.198 60.986458 7.466 61.010521 7.115 62.005844 0.302 62.018337 2.563 62.989765 2.554 63.997612 4.433 65.013435 24.735001 65.015701 0.179 66.021263 0.51 67.029037 10.758 71.990189 3.003 72.93705 0.34 77.013397 1.723 78.996971 9.752 79.021057 12.094 79.026291 0.311 79.02906 0.228 81.974609 0.904 82.039948 2.795 83.02404 0.114 83.990204 0.641 92.0243 25.577 92.027 0.303 93.032166 0.248 93.97467 0.125 94.039886 1.748 97.007553 16.308001 97.011269 0.158 97.015167 0.203 99.001122 3.432 99.011887 0.136 100.005646 0.323 101.013184 2.451 101.499275 0.215 102.013039 0.159 104.994888 1.291 108.985504 0.212 109.002243 0.229 109.010689 10.164 109.050842 1.796 109.512047 0.422 110.018539 2.758 110.034904 0.388 112.050262 0.319 112.521385 0.348 114.003143 0.383 118.016022 14.627 118.024437 0.218 118.517349 0.473 119.015015 0.237 119.028717 0.21 119.03524 100.0 119.037682 0.941 119.040329 0.856 119.042862 0.847 119.055031 0.366 120.5187 0.826 120.9403 0.197 122.96907 0.569 123.005821 0.267 123.008186 17.676001 123.509613 0.701 126.0065 0.108 126.012062 22.372999 126.017418 0.191 131.015167 0.36 132.013565 4.564 132.51474 0.233 134.516144 0.531 135.996414 1.143 137.045837 7.516 138.029861 0.107 139.000519 1.788 140.979828 0.822 141.016098 3.402 141.987549 0.548 150.951065 0.557 152.993362 0.522 153.022995 90.554001 153.033936 1.602 153.045517 0.525 153.052322 0.645 153.068893 0.287 157.011063 6.335 END IONS BEGIN IONS TITLE=CCMSLIB00010139838 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139838 SCANS=10114 40.018166 0.543 43.029015 0.318 44.979279 4.584 44.991535 0.27 45.987099 1.675 46.994923 8.433 48.002747 10.656 48.006523 0.306 55.02895 0.726 60.986336 2.829 61.010517 7.857 62.005802 0.334 62.018337 2.831 62.989765 2.82 63.997612 4.895 65.01329 2.194 67.028923 6.87 71.990082 2.287 72.937027 0.375 77.013313 0.846 78.996887 7.68 79.021057 13.356 79.026291 0.344 83.990059 0.39 92.024193 16.070999 94.039871 1.931 97.007484 13.741 97.015167 0.224 99.001045 3.79 100.005646 0.357 101.013184 2.707 101.499275 0.238 104.994888 1.426 109.002243 0.253 109.010689 11.225 109.512047 0.466 110.018539 3.046 112.050262 0.352 112.521385 0.385 114.003143 0.423 118.016022 16.153 118.024437 0.241 118.517349 0.522 119.015015 0.262 119.035179 49.827999 119.042786 0.935 119.055031 0.404 120.5187 0.913 120.9403 0.217 122.96907 0.629 123.005821 0.295 123.008186 19.52 123.509613 0.774 126.012039 10.018 131.015167 0.398 132.013565 5.04 132.51474 0.257 134.516144 0.586 135.996567 0.454 137.045883 7.389 139.000519 1.974 140.979828 0.908 141.016098 3.757 141.987549 0.605 150.951065 0.615 152.993362 0.576 153.022995 100.0 153.033936 1.769 153.045517 0.58 153.052322 0.712 153.068893 0.317 157.011063 6.996 END IONS BEGIN IONS TITLE=CCMSLIB00010139839 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139839 SCANS=10115 40.018166 1.296 43.029015 0.761 44.979275 10.952 44.991535 0.645 45.987099 4.003 46.994915 20.146999 48.002739 25.458 48.006523 0.731 55.02895 1.735 60.986324 6.757 61.010513 15.914 62.005817 0.797 62.018337 6.703 62.989769 4.893 63.997623 4.784 65.01329 5.241 67.028923 16.412001 71.990059 5.464 72.937027 0.896 77.013313 2.021 78.996902 18.348 79.021042 4.768 83.990059 0.932 92.0242 38.394001 94.039886 2.748 97.007507 32.828999 99.001068 9.055 104.994904 3.309 119.03524 100.0 119.04232 1.995 122.969025 1.027 126.012108 16.934999 135.996521 0.776 137.046021 6.102 139.00058 1.237 140.979797 2.151 141.987656 1.084 153.023163 8.492 157.011261 3.629 END IONS BEGIN IONS TITLE=CCMSLIB00010139840 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139840 SCANS=10116 61.010536 2.583 62.018394 0.262 62.989765 0.299 63.997616 1.682 79.021057 13.356 79.026291 0.344 97.007507 0.527 100.005646 0.357 101.013184 2.707 101.499275 0.238 109.002243 0.253 109.010689 11.225 109.512047 0.466 110.018539 3.046 112.521385 0.385 114.003143 0.423 118.016022 16.153 118.024437 0.241 118.517349 0.522 119.035156 2.544 120.5187 0.913 123.008186 19.52 123.509613 0.774 126.011955 0.74 131.015167 0.398 132.013565 5.04 132.51474 0.257 134.516144 0.586 137.045837 1.179 139.00058 1.105 141.016083 3.757 150.951065 0.615 152.993362 0.576 153.02298 100.0 153.033936 1.769 153.045517 0.58 153.052322 0.712 153.068893 0.317 157.011032 6.996 END IONS BEGIN IONS TITLE=CCMSLIB00010139841 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139841 SCANS=10117 44.97929 4.003 45.987099 2.06 46.99493 9.568 48.002754 16.724001 60.986359 2.697 61.010517 15.768 62.005783 0.42 62.01833 5.681 62.989765 5.66 63.997608 9.824 65.013313 0.44 67.028931 3.73 71.990135 1.494 72.937035 0.438 78.996872 13.625 79.021049 7.887 92.02417 8.246 94.039864 3.875 97.007454 25.415001 97.015167 0.45 99.001007 4.011 101.013176 2.903 104.994873 2.861 109.010689 7.245 110.018517 0.54 112.050262 0.707 118.015991 2.8 119.015015 0.525 119.035126 100.0 119.043205 1.877 119.055031 0.811 120.9403 0.436 122.969101 1.262 123.005821 0.592 126.012001 20.105 135.996613 0.911 137.045837 14.828 139.000458 3.962 140.979858 1.822 141.016113 3.288 141.987473 1.214 153.02301 48.310001 153.033905 0.884 157.011047 9.544 END IONS BEGIN IONS TITLE=CCMSLIB00010139842 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=MCE-DRUG NAME=CARBOXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)Nc2ccccc2)SCCO1 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=3 SPECTRUMID=CCMSLIB00010139842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139842 SCANS=10118 43.015491 0.316 43.017879 74.893997 43.019985 1.675 43.022141 0.449 44.979378 1.968 51.022968 0.31 52.018219 0.103 53.038616 2.751 54.033859 0.331 55.054218 0.17 56.049534 0.097 57.03352 0.15 58.994987 2.986 61.010521 0.623 61.028355 0.843 63.022934 0.11 65.038582 1.323 66.033905 0.075 66.046394 2.74 67.041641 0.137 73.010551 0.844 77.038559 0.487 78.033775 0.259 79.021118 0.218 80.049431 9.71 80.051529 0.161 83.048958 0.128 86.989975 4.101 89.005447 0.335 91.041687 0.086 92.049385 0.917 93.057213 20.599001 93.059914 0.12 93.063484 0.293 94.065063 0.48 95.049049 0.81 97.010651 0.466 99.026184 0.691 101.005676 0.112 104.049438 1.059 108.002869 0.092 109.010704 0.157 115.021225 0.38 117.036743 2.336 120.044289 0.388 121.010658 0.201 123.938988 0.195 124.02153 8.953 128.049438 0.303 132.044418 2.208 133.0522 0.107 136.021637 0.26 138.036194 0.439 143.007553 0.087 143.009674 0.207 143.016083 100.0 143.022888 0.292 143.02681 1.18 143.036469 1.152 143.042236 0.876 143.050232 0.331 143.057632 0.2 146.060059 0.813 148.018539 0.076 148.021454 0.872 149.701294 0.112 149.706757 0.206 149.713654 0.268 149.715317 0.23 149.718079 0.305 149.724106 0.202 149.729675 0.144 150.046616 0.107 152.062134 0.237 153.070496 0.175 153.949127 0.352 157.011078 0.076 162.037369 0.419 165.02446 1.084 166.032257 2.612 170.073059 0.209 171.960129 0.25 173.524963 0.144 174.055145 0.481 175.049484 0.163 185.096481 0.201 190.032349 0.343 191.566818 0.246 208.04303 2.68 218.063156 0.152 226.032623 0.166 236.074539 17.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010139843 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=MCE-DRUG NAME=CARBOXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)Nc2ccccc2)SCCO1 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=3 SPECTRUMID=CCMSLIB00010139843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139843 SCANS=10119 43.015396 0.316 43.017803 48.335999 43.019974 1.675 43.022141 0.449 44.979298 1.968 55.054176 0.17 58.994873 1.775 61.010502 0.623 61.028229 0.579 66.046272 0.228 73.010468 0.797 79.021118 0.218 80.049309 1.189 83.048958 0.128 86.990082 0.582 89.005348 0.335 92.049301 0.917 93.057167 20.599001 93.063484 0.293 94.064957 0.366 95.048958 0.81 99.026154 0.691 104.049355 0.893 109.010704 0.157 115.021133 0.318 117.03672 2.336 120.044289 0.388 123.938988 0.195 124.021484 6.629 128.049438 0.303 132.044388 2.208 138.035538 0.439 143.016052 100.0 143.02681 1.18 143.036469 1.152 143.042236 0.876 143.050232 0.331 143.057632 0.2 146.060059 0.813 148.021042 0.412 153.070496 0.175 153.949127 0.352 162.037369 0.419 165.02449 1.084 166.032196 2.247 170.073059 0.209 171.960129 0.25 174.055145 0.481 175.049484 0.163 185.096481 0.201 190.032349 0.343 191.566818 0.246 208.04303 2.68 218.063156 0.152 226.032623 0.166 236.074539 17.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010139844 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=MCE-DRUG NAME=CARBOXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)Nc2ccccc2)SCCO1 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=3 SPECTRUMID=CCMSLIB00010139844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139844 SCANS=10120 43.015396 0.653 43.017799 100.0 43.019974 3.466 43.021023 2.414 43.022141 0.929 43.023415 0.509 44.979298 4.072 55.054176 0.352 58.994873 3.672 61.01054 1.288 61.02824 1.199 66.046272 0.471 73.010506 1.471 80.049309 2.459 86.989815 0.838 89.005348 0.693 92.049301 1.898 93.057167 42.616001 93.063484 0.606 94.064957 0.758 95.048958 1.676 99.026192 0.689 104.049332 1.848 109.010704 0.325 115.020859 0.322 120.044479 0.446 123.938988 0.403 124.021561 8.693 128.049438 0.626 132.044418 4.567 138.03508 0.909 143.016235 17.556999 146.060028 1.269 148.021042 0.853 153.070496 0.361 162.037216 0.868 165.024536 0.693 166.032043 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010139845 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=MCE-DRUG NAME=CARBOXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)Nc2ccccc2)SCCO1 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=3 SPECTRUMID=CCMSLIB00010139845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139845 SCANS=10121 43.017822 14.694 43.019974 0.464 43.02103 0.34 44.979313 1.637 58.994873 0.611 61.010509 0.551 61.028275 0.511 73.010498 0.888 83.048958 0.142 86.990128 0.648 89.005348 0.35 93.057182 6.796 99.026184 0.769 104.049461 0.169 115.021263 0.354 117.03685 2.249 120.044182 0.432 124.021545 7.383 132.044418 2.205 138.037033 0.152 143.01619 100.0 143.026321 1.314 143.036636 0.723 143.042709 0.644 143.050491 0.329 146.060104 0.906 153.949493 0.252 162.037537 0.397 165.024536 1.207 166.032349 2.503 170.073059 0.233 171.960632 0.204 174.055237 0.498 185.096802 0.166 190.032425 0.382 208.043289 1.634 236.07486 2.639 END IONS BEGIN IONS TITLE=CCMSLIB00010139846 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=MCE-DRUG NAME=CARBOXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)Nc2ccccc2)SCCO1 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=3 SPECTRUMID=CCMSLIB00010139846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139846 SCANS=10122 43.01775 3.015 44.97921 0.328 61.010391 0.271 61.028061 0.179 73.010284 0.287 79.021118 0.218 86.990379 0.263 93.057037 1.424 99.026031 0.301 117.036613 2.336 124.021271 3.255 132.04425 1.2 143.0159 100.0 143.027298 1.176 143.036377 1.152 143.041931 0.876 143.050003 0.331 143.057632 0.2 146.060013 0.381 153.948898 0.352 165.024323 0.462 166.032043 1.714 171.959763 0.25 174.055054 0.481 175.049484 0.163 185.096237 0.201 190.032242 0.21 191.566818 0.246 208.042877 2.68 218.063156 0.152 226.032623 0.166 236.074493 17.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010139847 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139847 SCANS=10123 42.266151 0.066 42.51833 0.123 43.017845 0.548 44.049484 0.211 45.033646 0.053 46.273769 0.245 50.015202 0.51 51.023018 0.428 52.030846 0.114 53.038685 0.133 55.017899 0.461 57.033623 0.076 57.934837 0.083 58.932671 0.063 60.044418 0.327 61.010651 0.121 62.015171 0.089 62.018406 0.117 63.022987 1.227 63.997734 0.084 65.038628 0.493 74.015152 1.669 75.022972 0.804 75.93541 0.098 76.030792 1.365 77.03862 1.551 78.04644 1.781 79.021225 0.371 79.054337 0.091 85.007362 0.067 86.015182 0.242 86.060089 0.415 87.022987 0.547 89.03862 0.985 91.054276 2.241 95.049202 1.406 98.015175 2.36 99.023003 0.889 100.030815 0.616 101.038628 0.096 102.046463 3.519 102.048615 0.045 103.054298 0.147 105.044785 0.236 105.928307 0.048 107.049309 0.048 110.01519 0.331 111.023018 0.518 114.046524 0.395 115.049469 0.144 115.05172 0.053 115.054291 24.306 115.05632 0.163 115.058289 0.205 115.061813 0.057 116.057533 0.059 116.062149 0.484 117.069969 0.381 119.049217 0.172 119.999542 0.132 121.007385 0.244 122.01519 1.34 123.023018 0.583 124.030846 0.468 125.038658 0.71 126.046471 6.111 126.048569 0.082 127.054329 2.135 128.062164 5.121 129.0448 0.15 129.069977 3.466 129.072495 0.044 130.041473 0.124 131.049286 0.071 132.057129 0.124 139.054367 0.758 140.06221 0.64 141.057816 0.044 141.060776 0.077 141.06369 0.229 141.069962 40.613998 141.076126 0.323 141.079453 0.092 141.084 0.052 142.041534 0.608 142.073364 0.047 142.077835 9.109 142.08049 0.057 142.084427 0.061 143.049301 0.466 143.085846 0.102 144.057144 0.539 145.061493 0.041 145.064926 2.942 149.038727 0.797 149.707214 0.066 149.714249 0.103 149.71608 0.139 149.721436 0.105 149.730591 0.053 150.039413 0.062 150.046539 8.069 150.050003 0.041 150.053574 0.047 151.05069 0.045 151.054367 4.645 152.048523 0.05 152.050735 0.074 152.052399 0.101 152.055054 0.303 152.062149 44.619999 152.064804 0.712 152.069199 0.319 152.07196 0.111 152.075684 0.056 153.048126 0.038 153.057327 0.057 153.060516 0.157 153.062668 0.311 153.065811 0.06 153.069977 52.029999 153.072754 0.152 153.077179 0.373 153.080093 0.207 153.083588 0.043 153.093842 0.038 153.959152 0.037 154.068375 0.042 154.070435 0.134 154.07782 19.495001 154.080444 0.248 154.085236 0.163 154.087433 0.078 154.092087 0.081 155.049255 5.494 155.052048 0.065 155.060501 1.469 155.078232 0.062 155.085632 13.741 155.088455 0.215 155.093124 0.134 156.057114 1.281 157.065018 0.828 157.101395 0.121 158.072845 0.725 159.08075 0.074 162.04631 0.038 163.054398 0.149 164.062271 0.084 165.070099 0.29 167.085876 0.077 168.05722 1.138 169.05397 0.072 169.056534 0.196 169.065002 27.877001 169.073532 0.168 169.077499 0.071 169.101456 0.077 170.056839 0.063 170.059357 0.071 170.061768 0.16 170.064835 0.327 170.068222 0.047 170.07283 47.816002 170.080872 0.296 170.084061 0.137 170.086304 0.087 170.08873 0.064 171.08075 2.132 171.960587 0.084 173.524979 0.088 173.526581 0.042 175.07576 0.072 179.060684 0.451 181.076385 1.354 183.08078 0.306 184.084015 0.041 184.088638 1.028 185.046494 0.122 185.057587 0.375 185.065491 0.284 185.078003 0.14 185.083618 0.346 185.088577 0.561 185.09639 100.0 185.104065 0.241 185.106186 0.787 185.108932 0.117 185.111816 0.238 185.117233 0.085 185.127655 0.267 185.135391 0.362 185.146317 0.106 202.123077 5.398 215.106552 0.089 227.107391 0.199 244.13382 2.618 244.264496 0.114 END IONS BEGIN IONS TITLE=CCMSLIB00010139848 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139848 SCANS=10124 43.017845 1.08 44.049484 0.416 46.272678 0.2 46.275196 0.198 55.017776 0.293 60.044418 0.645 61.010609 0.239 62.018406 0.231 63.997734 0.166 79.021225 0.731 86.060089 0.818 91.054115 0.228 95.049042 0.422 115.054207 1.635 128.062088 1.591 129.069855 2.783 141.069946 4.003 142.077744 5.795 143.08609 0.176 144.057129 0.356 145.064972 0.819 152.062164 6.087 153.069992 20.288 153.080902 0.408 154.07785 17.110001 154.092346 0.16 155.049133 1.85 155.061401 0.246 155.085663 7.782 156.057068 1.166 157.065002 0.582 158.072769 0.594 169.065094 8.972 170.072906 33.259998 171.080688 1.659 171.960587 0.165 173.525452 0.163 179.060867 0.18 181.076385 1.21 183.080673 0.257 184.088364 0.683 185.046494 0.241 185.057587 0.739 185.065491 0.56 185.096558 100.0 185.127655 0.526 185.135391 0.714 185.146317 0.209 202.123077 10.634 215.106552 0.175 227.107391 0.393 244.13382 5.157 244.264496 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010139849 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139849 SCANS=10125 43.017818 3.248 44.049454 1.25 55.017776 0.882 60.044224 0.771 61.010513 0.718 62.018314 0.695 63.997734 0.499 79.021049 1.414 86.059959 1.011 91.054115 0.687 95.049042 1.269 115.054207 4.916 128.062088 4.784 129.069839 8.367 141.069946 12.036 142.077744 17.423 143.08609 0.53 144.057129 1.071 145.064972 2.462 152.062164 18.301001 153.069946 60.998001 153.080902 1.226 154.077805 51.443001 155.049133 5.562 155.061401 0.74 155.085617 23.396 156.057022 3.507 157.064941 1.749 158.072769 1.787 169.065094 26.975 170.072845 100.0 171.080688 4.989 179.060867 0.543 181.076385 3.639 183.080673 0.772 184.088364 2.052 185.096527 23.007999 END IONS BEGIN IONS TITLE=CCMSLIB00010139850 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139850 SCANS=10126 43.017941 0.323 44.049553 0.171 46.272655 0.19 46.275196 0.198 60.044434 0.52 61.010708 0.22 62.018524 0.174 79.021271 0.541 86.060104 0.776 129.070023 0.289 142.077911 0.183 153.07016 3.891 154.078003 4.03 154.092346 0.16 155.085754 3.659 156.057175 0.415 157.065109 0.393 170.073074 8.354 173.525452 0.163 185.046387 0.241 185.057709 0.739 185.065521 0.524 185.096603 100.0 185.127655 0.526 185.135498 0.714 185.146118 0.196 202.123276 1.375 227.107697 0.36 244.133926 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010139851 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139851 SCANS=10127 46.272701 0.206 60.044483 0.665 79.021309 0.754 86.060127 0.844 153.070175 0.717 154.078003 0.796 155.085785 0.628 170.073196 1.353 171.960587 0.17 185.0466 0.241 185.057465 0.736 185.06546 0.577 185.096497 100.0 185.127655 0.513 185.135269 0.732 185.146515 0.216 202.123047 10.965 215.106552 0.181 227.107117 0.405 244.13382 5.317 244.264496 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010139852 PEPMASS=250.02 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=MCE-DRUG NAME=Erdosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSCC(=O)NC1CCSC1=O INCHI=InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=QGFORSXNKQLDNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139852 SCANS=10128 41.038658 1.477 42.033909 4.019 44.049515 7.224 44.979404 19.184999 46.99501 57.898998 54.033871 1.842 56.049477 45.506001 57.98724 0.925 58.995003 36.923 61.010616 8.267 62.018261 9.631 67.041718 0.937 68.0494 4.69 69.057335 0.986 71.990227 2.981 73.010597 26.139999 74.00592 1.285 75.026329 0.757 77.005424 36.041 80.049507 0.683 81.057304 0.932 85.010651 7.387 86.005814 1.158 86.018456 0.92 86.989899 5.686 87.026283 2.047 88.021538 5.562 90.037148 97.283997 90.039658 1.219 93.901443 2.385 97.010712 0.901 100.021492 11.019 101.005486 2.631 102.000854 3.115 102.037178 92.435997 104.016411 6.692 104.982796 1.457 105.000374 33.715 112.021561 2.031 114.037186 29.438999 116.016502 0.685 118.022522 1.41 118.032059 57.25 118.042145 1.56 128.016434 8.182 130.032166 19.993999 130.998367 0.921 132.01152 1.904 138.925873 1.715 142.032166 71.975998 143.993622 2.657 146.009277 1.347 148.024902 1.753 149.71402 1.76 149.716705 3.054 158.009308 4.522 171.915726 4.94 173.523026 1.427 173.525665 1.378 174.902908 2.477 176.020035 95.115997 181.567322 2.25 186.004272 2.324 188.037933 2.517 189.926315 16.716999 204.01503 100.0 207.936691 3.838 222.025558 3.343 232.010208 42.049 233.117188 1.676 249.930176 3.439 250.020706 10.754 END IONS BEGIN IONS TITLE=CCMSLIB00010139853 PEPMASS=250.02 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=MCE-DRUG NAME=Erdosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSCC(=O)NC1CCSC1=O INCHI=InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=QGFORSXNKQLDNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139853 SCANS=10129 44.049381 2.689 44.979259 5.463 46.9949 57.898998 56.049355 45.506001 58.994835 5.343 61.01049 3.809 62.018261 9.631 68.049194 2.119 73.010429 12.003 77.005348 36.041 90.037025 37.978001 93.901443 2.385 100.02124 4.811 101.005196 1.898 102.03701 22.569 104.016136 1.718 105.000366 33.715 114.037033 7.791 118.022522 1.41 118.032043 57.25 118.042145 1.56 128.016296 2.153 130.03212 3.709 138.925873 1.715 142.032074 9.542 143.993484 1.414 171.915726 4.94 174.902908 2.477 176.020081 29.773001 181.567322 2.25 188.037933 2.517 189.926315 16.716999 204.015121 100.0 207.936691 3.838 222.025558 3.343 232.010223 42.049 233.117188 1.676 249.930176 3.439 250.020706 10.754 END IONS BEGIN IONS TITLE=CCMSLIB00010139854 PEPMASS=250.02 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=MCE-DRUG NAME=Erdosteine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSCC(=O)NC1CCSC1=O INCHI=InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=QGFORSXNKQLDNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139854 SCANS=10130 44.049381 4.644 44.979259 9.436 46.994896 100.0 56.049339 78.595001 58.994835 9.228 61.01049 6.58 62.018261 16.635 68.049194 3.66 73.010406 20.731001 77.005325 62.248001 90.036964 60.907001 93.901443 4.119 100.02124 8.309 101.005196 3.278 102.036972 38.98 104.016136 2.967 105.000275 11.789 114.037033 13.457 128.016296 3.718 138.925873 2.962 142.032043 9.959 143.993484 2.442 174.902908 4.278 176.020157 2.783 END IONS BEGIN IONS TITLE=CCMSLIB00010139855 PEPMASS=250.02 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=MCE-DRUG NAME=Erdosteine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSCC(=O)NC1CCSC1=O INCHI=InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=QGFORSXNKQLDNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139855 SCANS=10131 56.049522 4.369 77.005608 3.119 90.037186 23.167 102.03743 1.643 105.000511 23.077999 118.022522 1.41 118.032135 57.25 118.042145 1.56 130.032425 1.365 142.032211 4.749 171.915665 4.94 176.020126 18.288 181.567123 2.25 188.038055 2.517 189.926392 13.913 204.015121 100.0 222.025497 3.343 232.010193 42.049 233.116699 1.676 249.930176 3.439 250.020737 10.754 END IONS BEGIN IONS TITLE=CCMSLIB00010139856 PEPMASS=250.02 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=MCE-DRUG NAME=Erdosteine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSCC(=O)NC1CCSC1=O INCHI=InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=QGFORSXNKQLDNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139856 SCANS=10132 46.994949 2.252 56.049366 5.897 73.010567 1.985 77.005333 9.814 90.03698 42.153999 102.037041 5.14 105.00029 37.422001 118.031944 54.791 130.031998 4.117 142.032028 10.591 171.915863 2.295 176.02005 33.047001 181.56752 2.34 188.037796 2.564 189.926239 18.555 204.015106 100.0 207.936691 4.26 222.025711 1.456 232.0103 18.657 233.117813 1.431 250.02063 4.104 END IONS BEGIN IONS TITLE=CCMSLIB00010139857 PEPMASS=640.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Moxidectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C INCHI=InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139857 SCANS=10133 53.038601 6.219 55.054142 12.646 56.049488 4.713 67.054039 18.205999 69.069748 8.467 70.064903 7.057 77.038567 5.508 79.05407 37.835999 81.069695 37.292999 91.054115 35.026001 93.069794 19.344 94.065109 7.755 95.048981 25.509001 95.085297 15.492 96.044197 15.08 98.059883 71.095001 105.069839 37.737 106.065094 5.315 107.049004 6.576 107.07283 7.497 107.085434 32.387001 108.080673 19.083 109.064819 7.777 109.100983 5.419 110.05999 17.104 110.096581 3.298 111.044044 6.51 112.075676 5.577 115.054253 6.109 117.069725 8.497 119.085403 18.247 120.080795 11.01 121.064743 13.325 121.088577 8.075 121.100967 7.119 122.09639 25.32 124.075661 10.269 128.062057 25.363001 128.07048 8.279 129.069931 12.857 131.085526 13.694 133.064728 8.436 134.09642 3.634 138.091187 6.738 139.054245 5.551 141.069962 25.283001 142.077698 15.202 143.085556 43.146999 145.06485 29.013 145.101089 9.741 147.116959 9.955 148.075729 20.99 148.112122 29.829 149.12001 21.181999 149.713821 8.077 149.71669 21.771999 150.091202 16.615999 152.062057 10.262 155.08551 8.176 156.093445 22.358999 159.080536 9.433 159.117218 6.549 162.091309 7.364 163.054306 3.919 164.062134 7.335 164.143524 80.984001 165.070099 32.294998 166.077667 9.623 166.159195 70.169998 169.065094 3.729 169.101395 8.3 171.081009 5.85 171.11702 63.178001 173.513123 6.381 173.521881 16.438 173.524399 16.934999 173.527359 2.932 173.530914 13.892 176.06218 4.621 181.101364 4.633 183.080612 5.528 184.088364 8.108 196.169861 14.348 197.096222 6.331 199.111984 100.0 199.148315 2.967 200.062332 4.02 202.078018 8.408 217.12265 5.94 218.073044 3.939 218.154358 55.056999 219.162369 15.817 243.102081 6.572 416.259705 18.67 418.27829 7.676 436.286652 7.326 448.288208 7.968 478.261017 6.962 496.274078 6.962 498.286865 13.39 END IONS BEGIN IONS TITLE=CCMSLIB00010139858 PEPMASS=640.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Moxidectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C INCHI=InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139858 SCANS=10134 53.038601 6.219 55.05407 12.646 67.054039 18.205999 69.069748 8.467 70.064903 7.057 79.053986 37.835999 81.069695 37.292999 91.054024 35.026001 93.069786 19.344 94.065079 7.755 95.048927 25.509001 95.085297 15.492 96.044197 15.08 98.05986 71.095001 105.069786 37.737 107.049004 6.576 107.07283 7.497 107.085304 26.111 108.080582 19.083 109.064796 7.777 109.100983 5.419 110.059975 17.104 111.044044 6.51 117.069725 8.497 119.085403 18.247 120.080826 11.01 121.06469 13.325 121.100967 7.119 122.096367 25.32 124.075661 10.269 128.061981 16.18 128.07048 8.279 129.069946 12.857 131.085526 13.694 133.064728 8.436 138.091187 6.738 142.077637 10.242 143.085526 43.146999 145.064865 29.013 145.101089 9.741 147.116959 9.955 148.075729 20.99 150.091202 16.615999 155.08551 8.176 156.093475 19.693001 159.080536 9.433 159.117218 6.549 162.091309 7.364 164.143524 22.051001 165.070694 6.328 166.07724 7.575 166.15918 38.27 169.101395 8.3 171.081009 5.85 171.11705 19.652 173.513123 6.381 173.52182 16.438 173.530914 13.892 184.088196 8.108 196.169861 14.348 197.096222 6.331 199.112015 100.0 217.12265 5.94 218.154449 44.113998 219.162369 15.817 243.102081 6.572 416.260712 15.975 418.27829 7.676 436.286652 7.326 448.288208 7.968 478.261017 6.962 496.274078 6.962 498.286865 13.39 END IONS BEGIN IONS TITLE=CCMSLIB00010139859 PEPMASS=640.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Moxidectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C INCHI=InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139859 SCANS=10135 53.038601 8.748 55.05407 17.788 67.054039 25.608 69.069664 11.909 70.064903 9.927 79.053986 53.219002 81.069695 52.455002 91.054024 49.266998 93.069786 27.209 94.065079 10.908 95.048927 35.881001 95.085297 21.791 96.044197 21.211 98.059883 100.0 105.069786 53.081001 107.049004 9.25 107.07283 10.545 107.08532 36.728001 108.080559 26.841 109.064796 10.94 110.059967 11.926 111.044044 9.157 117.069725 11.951 119.085365 25.666 120.080826 15.487 121.064629 18.742001 122.096397 35.613998 124.075485 14.445 128.061981 22.757999 129.069946 18.084 131.085526 19.261999 133.064728 11.866 142.077637 14.406 143.085526 60.688999 145.064835 40.807999 145.101089 13.701 148.075638 29.524 150.091141 23.372 155.08551 11.5 156.093475 27.698999 159.080383 13.269 162.091415 10.358 164.143295 11.356 165.070694 8.901 166.07724 10.654 169.101395 11.674 171.11705 27.642 173.52182 23.122 184.088196 11.404 199.111893 19.572001 END IONS BEGIN IONS TITLE=CCMSLIB00010139860 PEPMASS=640.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Moxidectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C INCHI=InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139860 SCANS=10136 69.069748 10.058 98.059792 15.238 110.059875 15.011 122.096306 11.548 124.075722 10.041 145.064926 18.712 150.091415 10.965 164.1436 28.93 166.159225 51.220001 173.530197 18.593 196.169785 18.731001 199.112 100.0 218.154236 51.925999 219.161987 13.99 416.260986 21.381001 436.286652 9.805 448.28775 10.664 478.26059 9.317 496.275452 9.318 498.286865 17.921 END IONS BEGIN IONS TITLE=CCMSLIB00010139861 PEPMASS=640.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Moxidectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C INCHI=InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139861 SCANS=10137 69.069847 7.931 98.05983 30.315001 107.085243 8.262 108.080627 7.887 109.100983 5.419 110.060036 17.104 119.08551 6.134 121.064774 9.806 121.100967 7.119 122.096359 15.161 124.075798 9.513 128.07048 8.279 138.091187 6.738 145.06485 23.757 147.116959 9.955 148.075928 9.591 150.091171 15.975 159.080795 5.875 159.117218 6.549 162.091187 6.217 164.143524 22.051001 166.159119 31.757999 171.081009 5.85 171.11705 18.656 173.513123 6.381 173.531677 12.808 196.169922 14.348 197.096222 6.331 199.112045 100.0 217.12265 5.94 218.154648 44.113998 219.162613 15.817 243.102081 6.572 416.260345 11.987 418.27829 7.676 448.288788 6.383 478.261566 5.405 496.272369 5.68 END IONS BEGIN IONS TITLE=CCMSLIB00010139862 PEPMASS=144.059 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=MCE-DRUG NAME=KEVETRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCCCSC(=N)N INCHI=InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8) INCHIAUX=PRDJGNVQBVXXEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139862 SCANS=10138 41.02602 0.082 41.036346 0.144 41.038532 17.489 41.04163 0.479 42.033833 2.806 43.029034 26.632 43.0312 0.754 43.033386 0.23 43.041725 0.27 44.049438 1.375 44.979362 1.914 46.994987 0.649 54.009865 0.177 54.033817 0.753 55.017719 0.152 56.049423 0.376 58.052441 0.433 58.06514 0.087 58.994942 0.861 59.986198 0.625 59.99012 98.322998 59.99353 2.332 59.997162 0.808 59.999298 0.496 60.001476 0.224 61.010544 1.223 62.018303 0.462 62.98978 0.137 66.033722 0.251 67.041573 0.514 68.044388 0.248 68.049316 65.983002 68.053497 1.454 68.055794 0.978 68.057823 0.359 68.060364 0.239 68.962463 0.159 69.057182 1.048 70.94165 0.198 71.060287 0.6 71.99015 6.753 73.010559 1.518 74.00576 0.281 75.02623 0.16 76.008781 2.334 77.016624 46.808998 77.021553 0.677 77.024635 0.772 77.026878 0.511 79.021027 0.208 83.06031 0.061 85.010529 5.263 85.075882 21.330999 85.081581 0.461 85.085175 0.299 85.087761 0.223 86.005646 0.158 100.021454 3.184 102.028374 0.448 102.033058 0.504 102.037079 100.0 102.040337 1.543 102.043793 1.68 102.049149 1.206 102.052727 0.884 102.057533 0.384 102.061958 0.227 102.999352 0.128 115.981194 0.193 117.048027 33.763 117.052887 0.178 117.056297 0.371 117.063164 0.326 117.067383 0.25 118.031975 0.107 122.993774 0.234 123.49334 0.138 127.03241 15.1 127.041451 0.18 132.924667 0.207 144.059067 57.133999 144.06958 0.763 144.085892 0.408 144.093552 0.197 145.043076 1.216 148.956268 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010139863 PEPMASS=144.059 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=MCE-DRUG NAME=KEVETRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCCCSC(=N)N INCHI=InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8) INCHIAUX=PRDJGNVQBVXXEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139863 SCANS=10139 41.036346 0.144 41.038525 17.489 41.04163 0.479 42.033779 2.806 43.02903 26.632 43.0312 0.754 43.033386 0.23 44.049412 1.375 44.979279 0.93 46.994915 0.438 54.009865 0.177 54.033703 0.21 55.017719 0.152 56.049355 0.376 58.052418 0.433 58.994732 0.207 59.986088 0.625 59.990074 98.322998 59.993614 2.332 59.997162 0.808 59.999298 0.496 60.001476 0.224 61.010502 1.223 62.018303 0.462 62.98978 0.137 66.033684 0.251 67.041489 0.277 68.044388 0.248 68.049309 65.983002 68.053497 1.454 68.055794 0.978 68.057823 0.359 68.060364 0.239 68.962463 0.159 69.057091 0.602 70.941566 0.181 71.060204 0.182 71.990036 1.612 73.01049 0.425 74.005623 0.135 75.026245 0.16 76.008781 2.334 77.016624 46.808998 77.021553 0.677 77.024635 0.772 77.026878 0.511 79.021027 0.208 85.010468 4.799 85.075882 21.330999 85.081581 0.461 85.085175 0.299 85.087761 0.223 86.005646 0.158 100.021431 1.451 102.028374 0.448 102.037041 100.0 102.044159 1.68 102.049149 1.206 102.052727 0.884 102.057533 0.384 102.061958 0.227 102.999352 0.128 115.981194 0.193 117.048042 33.763 117.056297 0.371 117.063164 0.326 117.067383 0.25 122.993774 0.234 123.49334 0.138 127.032417 15.1 127.041451 0.18 132.924667 0.207 144.059067 57.133999 144.06958 0.763 144.085892 0.408 144.093552 0.197 145.043076 1.216 148.956268 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010139864 PEPMASS=144.059 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=MCE-DRUG NAME=KEVETRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCCCSC(=N)N INCHI=InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8) INCHIAUX=PRDJGNVQBVXXEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139864 SCANS=10140 41.036346 0.147 41.038513 17.787001 41.040672 0.414 41.04163 0.488 42.033768 2.854 43.029011 27.086 43.031178 0.767 43.032246 0.664 43.033409 0.21 44.049404 1.399 44.979279 0.946 46.994915 0.445 54.009865 0.18 54.033703 0.213 55.017719 0.155 56.049355 0.383 58.052418 0.44 58.994732 0.21 59.986088 0.635 59.990051 100.0 59.993614 2.372 59.995434 2.104 59.99715 0.822 59.999298 0.505 60.001476 0.227 61.010483 1.244 62.018276 0.252 62.98978 0.14 66.033684 0.255 67.041466 0.282 68.049255 21.849001 68.05349 0.478 68.055748 0.381 68.057762 0.198 68.962463 0.162 69.057083 0.612 70.941566 0.184 71.060188 0.185 71.990013 1.639 73.010452 0.433 74.005623 0.138 75.02623 0.137 76.008743 2.374 77.016579 9.885 77.021507 0.149 77.024597 0.19 85.010445 4.88 85.075798 1.817 100.021408 0.957 102.037003 12.106 102.044167 0.145 117.047913 0.939 END IONS BEGIN IONS TITLE=CCMSLIB00010139865 PEPMASS=144.059 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=MCE-DRUG NAME=KEVETRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCCCSC(=N)N INCHI=InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8) INCHIAUX=PRDJGNVQBVXXEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139865 SCANS=10141 41.038551 5.61 42.033791 0.999 43.029045 24.069 43.031208 0.68 43.03231 0.461 43.033367 0.239 44.049423 0.894 58.052414 0.271 59.990128 31.191999 59.993614 0.777 59.995514 0.484 59.997192 0.358 61.01054 0.547 62.018375 0.479 67.041527 0.169 68.044388 0.257 68.049316 68.420998 68.05349 1.508 68.055817 1.015 68.0578 0.727 68.06028 0.247 69.057121 0.157 71.060226 0.185 71.990166 0.299 73.010551 0.296 75.026253 0.166 76.008858 0.785 77.016624 48.537998 77.021507 0.702 77.024651 0.801 77.026855 0.53 85.010506 3.162 85.075882 19.837999 85.081535 0.349 85.085205 0.265 85.087746 0.204 86.005646 0.164 100.021439 1.505 102.028427 0.465 102.037048 100.0 102.043968 1.521 102.049187 1.065 102.052711 0.894 102.057503 0.389 102.061958 0.208 115.981171 0.2 117.048058 24.09 117.056061 0.228 117.06321 0.192 117.067436 0.206 127.032425 9.014 132.924667 0.215 144.059097 11.748 144.069244 0.15 145.04306 0.634 END IONS BEGIN IONS TITLE=CCMSLIB00010139866 PEPMASS=144.059 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=MCE-DRUG NAME=KEVETRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCCCSC(=N)N INCHI=InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8) INCHIAUX=PRDJGNVQBVXXEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139866 SCANS=10142 41.038567 0.918 42.033901 0.221 43.029049 12.567 43.031227 0.395 43.032253 0.276 44.049427 0.199 59.99015 7.586 62.018192 0.231 68.049316 35.360001 68.053513 0.903 68.055779 0.562 68.057823 0.359 68.060478 0.167 76.008987 0.19 77.016632 27.844999 77.021637 0.47 77.024635 0.502 77.026932 0.265 79.021027 0.208 85.01049 0.821 85.07589 21.330999 85.081612 0.461 85.085144 0.299 85.087769 0.223 100.021446 0.402 102.028297 0.358 102.037041 100.0 102.044319 1.68 102.04911 1.206 102.052734 0.884 102.057564 0.384 102.061966 0.227 102.999352 0.128 115.981224 0.154 117.048042 33.763 117.056442 0.371 117.063133 0.326 117.067345 0.25 122.993774 0.234 123.49334 0.138 127.03241 15.1 127.041451 0.18 144.059067 57.133999 144.069641 0.763 144.085892 0.408 144.093552 0.197 145.043091 1.216 148.956268 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010139867 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139867 SCANS=10143 41.026115 0.27 41.038696 0.644 42.033943 5.569 43.017979 0.2 44.049591 0.337 51.023018 0.457 52.01823 0.059 53.002323 0.07 53.013523 0.054 53.038658 14.036 54.010105 0.083 54.033924 0.201 55.017941 5.871 55.054298 1.901 56.049538 7.616 56.964787 0.115 57.033661 0.034 57.044838 0.328 58.028812 1.306 59.060482 0.061 60.044487 0.094 62.015141 0.054 63.022938 0.125 64.018219 0.049 65.038628 0.125 66.029518 0.034 66.031715 0.262 66.033875 41.591999 66.036194 0.505 66.03994 0.216 67.017899 0.134 67.041702 2.185 67.054291 0.089 68.013161 0.483 68.025688 0.041 68.049538 4.014 68.051643 0.041 69.033562 2.059 73.064896 0.113 73.779587 0.034 75.022957 0.17 77.038612 0.217 78.033905 2.284 78.279335 0.168 78.282104 0.214 78.28508 0.169 80.046799 0.067 80.049538 14.593 80.051918 0.198 81.033585 0.063 81.044868 0.043 81.057373 0.052 82.028801 0.077 82.065201 0.897 83.024071 0.348 83.049225 0.05 83.060555 0.044 84.044464 0.112 85.039703 0.221 86.015114 0.049 87.022964 0.055 88.01815 0.078 88.030731 0.144 89.038582 0.119 90.033936 0.033 91.041649 0.041 91.054276 0.052 92.049622 0.085 94.028847 0.444 94.052666 0.075 94.065208 0.034 95.036667 6.568 95.039795 0.072 95.049156 0.17 95.060524 0.053 96.044487 3.779 99.022942 0.072 100.018135 0.036 101.038582 0.046 101.055946 0.071 101.05983 9.911 101.063347 0.083 101.06633 0.142 101.075439 0.083 102.033813 0.033 103.041672 0.033 103.054329 0.039 104.049538 0.847 105.044807 0.162 107.043472 0.079 107.056015 0.116 107.060486 19.532 107.064072 0.198 107.067093 0.239 107.073303 0.117 107.077599 0.125 108.044533 0.114 108.068321 0.159 109.069138 0.032 109.071571 0.133 109.076118 20.879 109.07991 0.216 109.082939 0.216 109.093735 0.118 110.060165 5.513 110.062202 0.076 110.06456 0.048 112.01812 0.049 113.026024 0.036 113.03862 0.152 114.033867 0.1 114.046425 0.045 115.041702 0.078 115.05426 0.087 116.036766 0.046 116.049561 0.114 117.057381 0.086 118.065247 0.226 119.04911 0.05 119.060463 0.036 120.044502 0.034 123.055344 0.085 124.063377 0.071 125.038589 0.096 125.071007 0.108 126.03392 0.047 126.046402 0.062 127.041725 0.05 127.054314 0.076 128.049545 0.151 128.07074 0.574 129.044846 0.158 129.057281 0.055 129.070053 0.048 130.052719 0.251 130.065231 0.105 131.060532 2.035 131.073059 0.076 132.068329 0.117 133.07634 0.034 137.063141 0.046 137.065521 0.096 137.071091 14.855 137.073441 0.235 137.077332 0.122 137.080307 0.219 138.03389 0.167 138.078934 0.488 139.041733 0.042 139.054291 0.044 140.037018 0.038 140.049576 0.421 141.057358 0.192 142.052719 0.21 142.065338 0.087 143.060547 0.515 143.073044 0.04 144.068405 0.826 144.080917 0.106 145.064972 0.088 145.076218 1.89 146.08403 0.149 149.071136 0.271 149.704178 0.044 149.710663 0.071 149.714493 0.189 149.71637 0.218 149.719421 0.071 149.726852 0.059 151.041641 0.036 152.049561 0.124 153.0448 0.133 153.057404 0.084 154.040298 0.036 154.052551 0.063 154.065277 0.5 155.060455 0.396 155.081665 3.256 156.068314 0.399 156.081009 0.082 157.039886 0.466 157.052216 0.051 157.063599 0.065 157.076202 0.288 158.047729 0.125 158.071518 0.849 158.08403 0.115 159.055511 3.249 159.091797 0.144 161.071182 0.634 164.049561 0.047 165.044815 0.062 166.052795 0.223 166.065445 0.046 167.060654 0.076 168.068527 0.85 169.063766 0.04 169.076263 0.264 170.060211 0.102 170.071609 1.142 170.084106 0.436 171.055618 0.747 171.079208 0.125 171.09198 1.703 172.063492 0.235 172.087234 0.123 173.071304 2.549 173.522247 0.112 173.524521 0.13 175.050629 0.387 176.058426 0.326 177.045059 0.062 177.057953 0.053 177.061447 0.031 177.066208 9.996 177.075195 0.065 177.102325 0.078 178.052826 0.082 179.060547 0.635 180.055801 0.3 180.068512 0.138 181.063797 0.142 181.07634 1.87 182.071609 0.373 182.084229 0.86 183.079453 2.162 183.092041 2.364 184.063522 0.056 184.087296 0.402 184.099884 0.155 185.071396 0.141 189.066254 0.308 190.074081 0.163 191.081818 0.059 192.055771 0.062 193.063843 0.293 193.076401 0.051 194.071518 0.065 195.055573 0.045 195.079422 0.128 195.092072 0.037 196.05101 0.052 196.063843 0.131 196.087219 0.497 197.071579 0.122 197.095108 1.275 198.066818 0.349 198.079315 0.05 198.092072 0.055 198.102905 7.549 198.113663 0.043 199.086945 1.045 200.08223 0.087 203.081863 0.073 206.071594 0.098 207.066742 0.109 207.079346 0.239 208.063538 0.053 208.074768 0.07 208.087402 2.182 209.071442 1.258 209.082626 0.186 209.095123 0.059 210.066666 0.292 210.078949 0.045 210.103027 0.794 211.070312 0.088 211.07457 0.383 211.087036 0.478 212.082474 0.041 212.118683 0.092 213.090149 0.044 215.082596 0.035 216.077301 0.352 217.061584 0.041 217.097626 0.052 220.08757 0.034 221.082504 0.043 222.090332 0.155 222.103012 0.109 223.074677 0.05 223.098343 0.781 224.082352 0.426 224.106277 0.349 225.090195 0.578 225.11412 0.105 226.084717 0.052 226.097977 9.656 226.108505 0.032 226.111191 0.05 227.082077 0.637 228.077286 0.049 229.084824 0.09 229.097794 0.085 233.082611 0.066 234.066605 0.036 235.074585 0.035 235.098373 0.218 236.082367 0.407 236.106277 0.159 237.066406 0.191 237.077393 0.312 237.090103 0.052 237.113983 0.06 238.061813 0.062 238.098114 0.125 239.069519 0.455 239.129684 0.578 240.113693 0.277 243.101028 0.047 244.108627 0.489 249.113937 0.099 250.085297 0.049 250.097885 0.108 251.093246 1.613 252.077423 0.062 252.101059 2.858 253.084991 0.1 253.10907 0.075 254.092896 3.262 255.077103 0.083 264.077332 0.094 264.100677 0.036 265.072876 0.102 265.108917 0.93 266.11673 0.739 267.108063 0.041 267.115509 0.036 267.124512 12.966 267.141449 0.079 267.145538 0.038 268.108551 0.086 269.14032 0.118 272.103577 0.364 277.108917 0.058 279.088318 0.144 280.096252 0.252 282.087921 0.049 283.083527 0.091 293.104401 0.03 294.111786 0.159 294.135651 0.777 295.10022 0.091 295.104401 0.138 295.111237 0.167 295.11969 12.638 295.139679 0.061 298.107056 0.101 313.020203 0.188 313.044464 0.662 313.061493 0.495 313.083954 0.066 313.090515 0.105 313.096191 0.164 313.102203 0.198 313.108643 0.751 313.113403 0.771 313.121918 1.138 313.129974 100.0 313.147217 0.173 313.151764 0.442 313.157684 0.261 313.163666 0.077 313.198303 0.412 313.21579 0.605 313.224274 0.032 313.239899 0.211 313.265656 0.129 314.133636 0.126 315.134613 0.189 325.560608 0.081 338.137115 0.069 338.142548 0.036 338.161407 9.965 338.185059 0.054 356.066528 0.123 356.172028 21.079 END IONS BEGIN IONS TITLE=CCMSLIB00010139868 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139868 SCANS=10144 41.038742 0.149 42.033958 1.071 44.049633 0.077 51.023266 0.075 53.002327 0.082 53.038673 3.113 55.017941 1.634 55.054329 0.235 56.049591 0.818 56.964787 0.135 57.044853 0.08 58.028751 0.154 60.044544 0.08 66.033875 21.888 66.037445 0.339 66.040283 0.254 67.041763 0.197 68.013123 0.169 68.049522 2.203 69.033539 1.114 73.064911 0.12 78.033882 0.577 78.279335 0.198 78.28508 0.199 80.0495 4.154 82.065186 0.364 83.024071 0.272 84.044449 0.132 85.039604 0.233 95.036636 0.835 96.044449 2.719 101.059799 9.998 101.06633 0.168 101.075439 0.097 107.043472 0.093 107.06044 17.218 107.067276 0.282 107.073303 0.138 107.077599 0.148 108.068367 0.08 109.076118 18.187 109.083298 0.255 109.093735 0.139 110.060135 2.063 123.055206 0.1 124.063469 0.084 125.070976 0.127 128.070679 0.676 131.060623 0.333 137.071075 13.806 137.080215 0.258 138.078949 0.575 143.060684 0.135 144.068436 0.521 145.076111 0.756 149.071198 0.14 154.064804 0.076 155.08168 3.836 157.039886 0.216 157.063461 0.076 157.076111 0.074 158.071533 1.0 159.055527 2.471 159.091446 0.095 161.071091 0.154 168.06871 0.122 170.071564 1.191 170.084412 0.076 171.055466 0.366 171.078278 0.077 171.092209 0.646 172.063629 0.277 172.08728 0.075 173.071259 3.003 173.521988 0.132 175.050659 0.456 176.058472 0.384 177.066238 11.777 177.102325 0.092 181.076401 0.758 182.084702 0.21 183.092178 2.149 184.08728 0.307 185.071808 0.126 189.066345 0.349 190.074219 0.192 196.065201 0.088 196.08696 0.098 197.072388 0.111 197.095291 0.474 198.067352 0.411 198.102859 7.948 199.086945 0.837 207.07814 0.134 208.087387 2.164 209.071579 1.287 210.102982 0.935 211.070312 0.103 211.086914 0.451 212.118683 0.109 216.077316 0.415 222.102798 0.116 223.098541 0.44 224.082047 0.189 224.106491 0.411 225.090179 0.518 225.114182 0.123 226.097961 10.574 227.082138 0.75 229.083267 0.08 235.098785 0.257 236.082306 0.452 236.106598 0.17 237.075455 0.195 238.098755 0.101 239.069687 0.383 239.129852 0.681 240.113876 0.326 244.108688 0.576 249.1138 0.117 250.097717 0.128 251.093262 1.642 252.101028 3.21 253.084625 0.117 253.10907 0.088 254.092896 3.539 255.077225 0.098 264.077179 0.083 265.073669 0.105 265.108887 1.074 266.116852 0.73 267.124695 5.828 269.140686 0.12 272.103394 0.289 279.08786 0.137 280.096222 0.296 283.084167 0.105 294.13562 0.915 295.12088 2.522 298.107605 0.098 313.020203 0.221 313.044464 0.78 313.061493 0.583 313.129913 100.0 313.198303 0.485 313.21579 0.713 313.239899 0.249 313.265656 0.153 314.13324 0.148 315.134918 0.206 325.560608 0.095 338.161621 8.666 356.066528 0.145 356.172028 24.833 END IONS BEGIN IONS TITLE=CCMSLIB00010139869 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139869 SCANS=10145 41.038742 0.679 42.033958 4.893 44.049633 0.351 51.023266 0.343 53.002327 0.375 53.038673 14.223 55.017941 7.466 55.054329 1.072 56.049591 3.736 56.964787 0.616 57.044853 0.367 58.028751 0.703 60.044544 0.366 66.033875 100.0 66.037445 1.549 66.040283 1.161 67.041763 0.902 68.013123 0.774 68.049522 10.064 69.033539 5.087 73.064911 0.548 78.033882 2.638 80.0495 18.98 82.065186 1.662 83.024071 1.242 84.044449 0.605 85.039604 1.064 95.036636 3.813 96.044449 12.423 101.059799 45.681 101.06633 0.766 101.075439 0.444 107.043472 0.423 107.06044 78.666 107.067276 1.288 107.073303 0.63 107.077599 0.674 108.068367 0.366 109.076118 83.093002 109.083298 1.163 109.093735 0.633 110.060135 9.427 123.055206 0.455 124.063469 0.383 125.070976 0.579 128.070679 3.087 131.060623 1.52 137.071075 63.077 137.080215 1.178 138.078949 2.626 143.060684 0.616 144.068436 2.379 145.076111 3.455 149.071198 0.639 154.064804 0.345 155.08168 17.527 157.039886 0.989 157.063461 0.349 157.076111 0.337 158.071533 4.568 159.055527 11.289 159.091446 0.434 161.071091 0.702 168.06871 0.559 170.071564 5.44 170.084412 0.346 171.055466 1.674 171.078278 0.353 171.092209 2.953 172.063629 1.264 172.08728 0.343 173.071259 13.72 173.521896 0.379 175.050659 2.082 176.058472 1.755 177.066223 53.805 177.102325 0.421 181.076401 3.464 182.084702 0.958 183.092178 9.819 184.08728 1.402 185.071808 0.575 189.066345 1.594 190.074219 0.878 196.065201 0.401 196.08696 0.448 197.072388 0.507 197.095291 2.165 198.067352 1.88 198.102859 36.313999 199.086945 3.823 207.07814 0.614 208.087387 9.888 209.071579 5.879 210.102982 4.274 211.070312 0.472 211.086914 2.06 212.118683 0.497 216.077316 1.896 222.102798 0.528 223.098541 2.01 224.082047 0.863 224.106491 1.877 225.090179 2.365 225.114182 0.564 226.097961 48.311001 227.082138 3.428 229.083267 0.363 235.098785 1.174 236.082306 2.066 236.106598 0.778 237.075455 0.89 238.098755 0.461 239.069687 1.75 239.129852 3.112 240.113876 1.489 244.108688 2.634 249.1138 0.535 250.097717 0.583 251.093262 7.503 252.101028 14.664 253.084625 0.537 253.10907 0.401 254.092896 16.167999 255.077225 0.446 264.077179 0.379 265.073669 0.48 265.108887 4.908 266.116852 3.334 267.124634 26.628 272.103394 1.321 279.08786 0.626 280.096222 1.355 283.084167 0.481 294.135529 4.18 295.119995 5.937 298.107605 0.449 313.044861 0.566 313.129944 79.718002 313.215759 0.64 338.161224 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010139870 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139870 SCANS=10146 78.279213 0.198 78.285072 0.199 107.059914 0.087 109.076088 0.102 137.070984 0.222 173.522217 0.132 177.066483 0.103 226.098129 0.097 254.092606 0.115 267.125122 0.407 269.141266 0.12 294.135895 0.261 295.120667 2.522 313.019989 0.221 313.044434 0.78 313.061493 0.583 313.129944 100.0 313.198303 0.485 313.215851 0.713 313.239807 0.249 313.265656 0.153 314.133087 0.148 315.13504 0.206 338.161743 6.37 356.172333 2.185 END IONS BEGIN IONS TITLE=CCMSLIB00010139871 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139871 SCANS=10147 78.279526 0.202 78.285088 0.211 173.521774 0.166 269.140045 0.168 295.122498 1.57 313.020538 0.212 313.044403 0.733 313.061462 0.566 313.129883 100.0 313.198334 0.509 313.215668 0.732 313.240051 0.252 314.133484 0.16 315.134735 0.242 325.560608 0.152 338.16156 13.845 356.066528 0.232 356.172028 39.674 END IONS BEGIN IONS TITLE=CCMSLIB00010139872 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139872 SCANS=10148 41.038742 0.679 42.033962 4.893 44.049633 0.351 51.023266 0.343 53.002327 0.375 53.038677 14.223 55.017944 7.466 55.054329 1.072 56.049587 3.736 56.964787 0.616 57.044853 0.367 58.028751 0.703 60.044544 0.366 66.033882 100.0 66.037445 1.549 66.040283 1.161 66.042137 0.915 67.041763 0.902 68.013123 0.774 68.04953 10.064 69.033546 5.087 73.064911 0.548 78.033882 2.638 80.049507 18.98 82.065186 1.662 83.024071 1.242 84.044449 0.605 85.039604 1.064 95.036652 3.813 96.044464 12.423 101.059814 45.681 101.06633 0.766 101.075439 0.444 107.043472 0.423 107.060455 78.666 107.067276 1.288 107.073303 0.63 107.077599 0.674 108.068367 0.366 109.076134 83.093002 109.083298 1.163 109.093735 0.633 110.060158 9.427 123.055206 0.455 124.063469 0.383 125.070976 0.579 128.070679 3.087 131.060623 1.52 137.071091 63.077 137.080215 1.178 138.078888 2.626 143.060684 0.616 144.068451 2.379 145.076172 3.455 149.071198 0.639 154.064804 0.345 155.081696 17.527 157.039886 0.989 157.063461 0.349 157.076111 0.337 158.071533 4.568 159.055557 11.289 159.091446 0.434 161.071091 0.702 168.06871 0.559 170.071594 5.44 170.084412 0.346 171.055496 1.674 171.078278 0.353 171.092178 2.953 172.063629 1.264 172.08728 0.343 173.071289 13.72 175.050659 2.082 176.058472 1.755 177.066254 53.805 177.102325 0.421 181.076401 3.464 182.084702 0.958 183.092209 9.819 184.08728 1.402 185.071808 0.575 189.066132 1.594 190.074219 0.878 196.065201 0.401 196.08696 0.448 197.072388 0.507 197.095291 2.165 198.067352 1.88 198.10289 36.313999 199.086945 3.823 207.07814 0.614 208.087448 9.888 209.071594 5.879 210.102997 4.274 211.070312 0.472 211.086914 2.06 212.118683 0.497 216.077316 1.896 222.102798 0.528 223.098541 2.01 224.082047 0.863 224.106491 1.877 225.090179 2.365 225.114182 0.564 226.097992 48.311001 227.082108 3.428 229.083267 0.363 235.098785 1.174 236.082489 2.066 236.106598 0.778 237.075455 0.89 238.098755 0.461 239.069687 1.75 239.129883 3.112 240.113876 1.489 244.108688 2.634 249.1138 0.535 250.097717 0.583 251.093292 7.503 252.101044 14.664 253.084625 0.537 253.10907 0.401 254.092941 16.167999 255.077225 0.446 264.077179 0.379 265.073669 0.48 265.108948 4.908 266.116852 3.334 267.124695 26.628 272.103394 1.321 279.08786 0.626 280.096222 1.355 283.084167 0.481 294.135529 4.18 295.120087 5.937 298.107605 0.449 313.044861 0.566 313.129974 79.718002 313.215759 0.64 338.161224 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010139873 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139873 SCANS=10149 78.279213 0.198 78.285072 0.199 107.059914 0.087 109.076088 0.102 137.070984 0.222 177.066483 0.103 226.098129 0.097 254.092606 0.115 267.125122 0.407 269.141266 0.12 294.135895 0.261 295.120697 2.522 313.019989 0.221 313.044434 0.78 313.061493 0.583 313.129974 100.0 313.198303 0.485 313.215851 0.713 313.239807 0.249 313.265656 0.153 314.133087 0.148 315.13504 0.206 338.161804 6.37 356.172394 2.185 END IONS BEGIN IONS TITLE=CCMSLIB00010139874 PEPMASS=356.172 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=MCE-DRUG NAME=1494675-86-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3c2cc(C)cn3)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139874 SCANS=10150 78.279526 0.202 78.285088 0.211 269.140045 0.168 295.122498 1.57 313.020538 0.212 313.044403 0.733 313.061462 0.566 313.129852 100.0 313.198334 0.509 313.215668 0.732 313.240051 0.252 314.133484 0.16 315.134735 0.242 325.560608 0.152 338.16153 13.845 356.066528 0.232 356.171997 39.674 END IONS BEGIN IONS TITLE=CCMSLIB00010139875 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139875 SCANS=10151 50.015152 0.432 51.022968 3.923 52.030735 0.22 53.03862 1.537 54.033871 0.275 63.022919 0.655 65.038574 0.579 67.05426 0.24 74.01506 0.276 75.022896 0.592 76.030716 0.491 77.038559 1.827 78.033813 11.086 78.035858 0.127 78.046379 1.609 79.041634 1.236 79.054169 0.44 80.049438 0.498 81.069824 0.365 87.022919 0.531 88.030731 0.136 89.038544 1.054 90.046371 1.359 91.054214 0.887 92.049461 0.225 93.057327 0.659 93.069862 0.414 94.065071 0.37 95.049126 1.515 96.04438 8.539 98.015068 0.281 99.022896 0.151 101.038597 0.153 102.046387 2.825 103.054207 0.972 104.049461 2.396 105.044708 0.269 105.069923 0.745 106.065071 0.776 107.085533 0.856 110.015121 0.131 111.022942 0.2 113.038582 0.558 114.046463 0.29 115.054222 4.237 116.0495 0.611 116.062073 0.646 117.054886 0.118 117.057312 5.687 117.069809 0.338 118.065155 1.232 119.04911 0.199 119.073303 0.326 119.085655 0.395 120.080643 0.42 122.015045 0.138 123.022995 0.129 125.038605 0.211 126.04641 0.91 127.054245 1.983 128.0495 0.688 128.062073 18.618999 128.064194 0.14 128.067551 0.123 129.044754 0.207 129.057312 0.265 129.069901 6.646 130.06517 1.659 131.085449 0.429 132.080765 0.716 133.10112 0.236 134.060059 0.198 137.038544 0.189 139.05426 3.561 140.049515 1.046 140.062088 0.766 141.057327 1.546 141.069977 0.79 142.065186 4.436 142.077759 0.412 143.072998 19.226999 143.076431 0.154 143.085495 0.646 144.080963 1.801 145.064835 3.906 145.08934 0.233 145.101303 0.895 146.060165 0.293 146.096573 0.473 149.038666 0.117 149.708542 0.242 149.713562 0.202 149.715851 0.858 149.718445 0.203 149.72287 0.268 149.731201 0.135 150.046463 0.71 151.05426 0.692 152.0495 0.505 152.062088 8.078 152.065796 0.135 153.057327 1.122 153.069931 6.844 154.065186 7.548 154.07785 0.346 155.060425 1.948 155.072983 2.353 155.085556 1.268 156.070999 0.259 156.073242 0.607 156.080811 100.0 156.083511 1.477 156.088089 0.662 156.090515 0.324 156.092606 0.195 157.088669 11.153 157.101105 0.691 158.088882 0.154 158.096481 30.163 158.099274 0.251 158.104218 0.21 158.111832 0.246 159.104294 0.836 159.117325 0.285 160.11261 0.237 161.038681 0.318 162.0466 0.228 163.054337 1.199 164.062149 0.615 165.070023 1.998 166.065277 3.805 167.07309 5.213 167.086014 0.323 168.080948 3.817 169.064972 0.597 169.088715 2.047 169.101791 0.372 170.096588 28.257999 170.105209 0.202 171.104279 0.831 172.112335 2.389 173.520493 0.405 173.523071 0.398 173.524216 0.378 173.52684 0.475 173.529831 0.212 174.046509 0.326 176.062241 1.188 177.057495 0.134 177.070007 0.316 178.065292 0.368 178.077927 1.457 179.073105 0.222 179.085602 0.221 180.080933 3.225 181.088806 0.203 182.096786 1.414 183.104645 0.365 184.112183 1.511 185.038681 0.231 185.119263 0.282 186.046463 0.24 186.127899 0.844 187.054337 0.785 188.049606 0.163 188.062195 0.449 189.057159 0.119 189.069931 1.328 190.065262 0.632 194.096375 0.366 195.104202 0.22 196.112259 3.42 197.120056 2.074 198.127853 0.478 208.11232 0.384 210.128143 1.298 211.135376 0.42 212.143875 0.571 222.128723 0.274 264.175476 0.305 276.175049 0.362 278.19104 0.424 279.198608 1.243 290.190979 0.629 291.198792 0.505 292.20697 0.225 302.190796 1.067 306.186188 0.216 316.205963 0.975 318.221375 0.379 320.201172 1.561 332.237732 0.357 334.216705 6.366 335.224457 1.033 350.247955 35.335999 END IONS BEGIN IONS TITLE=CCMSLIB00010139876 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139876 SCANS=10152 67.05426 0.679 79.054169 1.246 80.049377 1.238 81.069824 1.034 91.054237 2.023 92.049355 0.637 93.057396 1.864 93.069862 1.172 94.065071 1.046 105.069923 2.107 106.065071 2.195 107.085533 2.422 117.057678 0.784 117.06971 0.957 118.065155 3.486 119.073303 0.921 119.085655 1.117 120.080643 1.187 128.062225 0.68 129.070297 1.223 130.065109 1.732 131.085449 1.215 132.080765 2.026 133.10112 0.667 141.070297 0.844 143.073013 11.366 143.085434 1.828 144.080963 5.096 145.08934 0.66 145.101303 2.532 146.096573 1.34 153.069946 7.211 155.072891 1.015 155.085449 0.694 156.080856 76.636002 157.088715 30.275 157.100662 0.721 158.096573 28.274 158.111832 0.698 159.104294 2.366 159.117325 0.807 160.11261 0.67 167.086014 0.914 168.081039 3.383 169.088577 1.84 169.102554 0.726 170.096619 26.312 171.104279 2.352 172.11235 6.761 173.519882 1.148 173.521896 1.126 173.527405 1.344 173.529831 0.599 182.096832 4.003 183.104645 1.033 184.112183 4.275 185.119263 0.797 186.127899 2.389 194.096375 1.035 195.104202 0.621 196.112259 9.677 197.120056 5.87 198.127853 1.354 208.11232 1.087 210.128143 3.674 211.135376 1.19 212.143875 1.617 222.128723 0.774 264.175476 0.864 276.175049 1.026 278.19104 1.199 279.198608 3.518 290.190979 1.78 291.198792 1.428 292.20697 0.637 302.190796 3.02 306.186188 0.612 316.205963 2.759 318.221375 1.073 320.201172 4.418 332.237732 1.01 334.216797 18.016001 335.224548 2.923 350.247955 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139877 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139877 SCANS=10153 93.057419 2.915 105.069824 1.186 106.065201 2.159 107.085625 1.917 118.065201 2.207 130.065521 1.157 132.080368 1.342 143.072998 6.595 143.084976 1.338 144.081039 3.774 145.089371 1.086 145.101547 2.447 146.096603 1.765 153.070099 2.799 156.080856 42.202 157.088715 40.907001 158.096573 21.931 159.104446 3.057 160.11261 1.163 168.081299 1.842 169.088928 1.603 170.096573 24.667 171.104172 3.343 172.112427 7.284 173.521896 1.955 173.526932 1.404 182.096848 2.963 183.104797 1.573 184.112 4.453 185.119095 1.384 186.127609 2.555 196.112289 5.638 197.120026 10.192 198.127823 1.417 208.112167 1.161 210.128128 4.824 211.135696 2.066 212.143768 2.808 278.190399 1.219 279.198608 6.109 291.197815 2.291 292.20697 1.106 302.190613 5.244 316.20639 2.934 320.201141 7.671 332.237091 1.754 334.216675 22.256001 335.224396 5.075 350.247925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139878 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139878 SCANS=10154 173.519882 1.148 173.527802 1.344 350.247986 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139879 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139879 SCANS=10155 67.05426 0.886 79.054169 1.625 80.049377 1.615 81.069824 1.349 91.054237 2.64 92.049355 0.831 93.057373 2.432 93.069862 1.53 94.065071 1.365 105.069954 2.75 106.064995 2.864 107.085487 3.161 117.057678 1.023 117.06971 1.249 118.06514 4.548 119.073303 1.202 119.085655 1.458 120.080643 1.549 128.062225 0.887 129.070297 1.596 130.064941 2.26 131.085449 1.585 132.080917 2.644 133.10112 0.87 141.070297 1.102 143.073013 14.832 143.085617 2.385 144.080933 6.649 145.08931 0.861 145.101166 3.304 146.096542 1.748 153.069916 9.409 155.072891 1.324 155.085449 0.905 156.080856 100.0 157.088699 39.505001 157.100662 0.941 158.096573 36.894001 158.111832 0.91 159.104172 3.087 159.117325 1.053 167.086014 1.192 168.080948 4.414 169.088409 2.401 169.102554 0.947 170.096634 34.334 171.104355 3.069 172.112305 8.823 173.527237 1.184 173.529831 0.782 182.096817 5.223 183.104507 1.347 184.112289 5.578 185.119461 0.817 186.128067 3.118 194.096375 1.351 195.104202 0.811 196.112244 12.627 197.120087 5.699 198.127884 1.766 208.112411 1.419 210.128159 4.795 211.134888 0.986 212.144012 1.598 222.128723 1.011 264.175476 1.128 276.175049 1.338 278.191406 1.564 279.198608 2.318 290.190979 2.322 291.199677 1.864 302.19104 3.213 306.186188 0.798 316.205719 3.6 318.221375 1.401 320.201233 3.453 332.238586 0.957 334.216919 23.509001 335.225098 0.986 350.247955 11.488 END IONS BEGIN IONS TITLE=CCMSLIB00010139880 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139880 SCANS=10156 93.057419 2.915 105.069824 1.186 106.065201 2.159 107.085625 1.917 118.065201 2.207 130.065521 1.157 132.080368 1.342 143.072998 6.595 143.084976 1.338 144.081039 3.774 145.089371 1.086 145.101547 2.447 146.096603 1.765 153.070099 2.799 156.080856 42.202 157.08873 40.907001 158.096588 21.931 159.104446 3.057 160.11261 1.163 168.081299 1.842 169.088928 1.603 170.096588 24.667 171.104172 3.343 172.112427 7.284 173.521896 1.955 182.096848 2.963 183.104797 1.573 184.112 4.453 185.119095 1.384 186.127609 2.555 196.112289 5.638 197.120026 10.192 198.127823 1.417 208.112167 1.161 210.128128 4.824 211.135696 2.066 212.143768 2.808 278.190399 1.219 279.198608 6.109 291.197815 2.291 292.20697 1.106 302.190613 5.244 316.20639 2.934 320.201141 7.671 332.237091 1.754 334.216675 22.256001 335.224396 5.075 350.247864 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139882 PEPMASS=350.248 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=MCE-DRUG NAME=Abiraterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 INCHIAUX=GZOSMCIZMLWJML-VJLLXTKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139882 SCANS=10158 67.05426 0.886 79.054169 1.625 80.049377 1.615 81.069824 1.349 91.054237 2.64 92.049355 0.831 93.057373 2.432 93.069862 1.53 94.065071 1.365 105.069954 2.75 106.064995 2.864 107.085487 3.161 117.057678 1.023 117.06971 1.249 118.06514 4.548 119.073303 1.202 119.085655 1.458 120.080643 1.549 128.062225 0.887 129.070297 1.596 130.064941 2.26 131.085449 1.585 132.080917 2.644 133.10112 0.87 141.070297 1.102 143.073013 14.832 143.085617 2.385 144.080933 6.649 145.08931 0.861 145.101166 3.304 146.096542 1.748 153.069916 9.409 155.072891 1.324 155.085449 0.905 156.080856 100.0 157.088715 39.505001 157.100662 0.941 158.096573 36.894001 158.111832 0.91 159.104172 3.087 159.117325 1.053 167.086014 1.192 168.080948 4.414 169.088409 2.401 169.102554 0.947 170.096634 34.334 171.104355 3.069 172.112305 8.823 173.529831 0.782 182.096817 5.223 183.104507 1.347 184.112289 5.578 185.119461 0.817 186.128067 3.118 194.096375 1.351 195.104202 0.811 196.112244 12.627 197.120087 5.699 198.127884 1.766 208.112411 1.419 210.128159 4.795 211.134888 0.986 212.144012 1.598 222.128723 1.011 264.175476 1.128 276.175049 1.338 278.191406 1.564 279.198608 2.318 290.190979 2.322 291.199677 1.864 302.19104 3.213 306.186188 0.798 316.205719 3.6 318.221375 1.401 320.201233 3.453 332.238586 0.957 334.216827 23.509001 335.225098 0.986 350.247955 11.488 END IONS BEGIN IONS TITLE=CCMSLIB00010139883 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=MCE-DRUG NAME=DAZOXIBEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139883 SCANS=10159 40.018391 0.118 41.026093 0.746 41.038692 0.091 42.033897 0.464 43.017883 0.543 50.015259 0.035 51.02301 0.346 53.038597 0.544 54.033855 0.244 55.01786 0.208 58.27108 0.246 58.274883 0.246 59.930225 0.038 61.010601 0.061 62.018501 0.079 63.022968 0.086 65.038551 9.43 65.042664 0.151 65.044754 0.203 65.048775 0.039 67.029083 0.869 67.04158 0.056 67.054245 0.176 68.036835 87.392998 68.040878 1.578 68.043488 1.746 68.048691 1.158 68.053162 0.129 68.055443 0.07 69.033424 0.25 69.039726 0.056 69.044693 12.405 69.048866 0.275 69.051392 0.221 69.055855 0.052 74.015099 0.019 75.022926 0.185 77.038589 1.167 78.046524 0.064 79.05426 1.33 81.033539 0.286 81.0448 0.407 81.069908 3.622 81.075432 0.05 82.052719 0.075 91.054283 6.826 91.057571 0.022 91.060493 0.132 91.064514 0.096 91.06749 0.071 93.033585 0.437 93.069977 1.613 94.041603 0.057 95.049332 5.257 95.060425 10.931 95.063179 0.038 95.066803 0.173 95.071449 0.185 95.074501 0.098 96.044975 0.033 96.068314 13.639 96.074654 0.16 96.079536 0.137 96.082726 0.109 102.0466 0.083 103.017975 0.126 103.054329 2.568 105.033592 0.037 105.044868 0.719 107.049515 0.042 109.028481 0.238 109.064957 0.969 111.044205 0.855 119.049408 1.478 121.028648 3.179 121.039642 0.554 121.065033 1.333 123.04406 0.051 128.058441 0.152 137.060104 0.823 139.039352 0.314 139.92366 0.043 147.044449 0.277 149.034988 0.308 149.717331 0.076 154.94725 0.183 165.055145 1.773 172.956955 0.053 188.096954 0.073 189.102737 0.084 209.966202 0.034 233.006042 0.085 233.02179 0.227 233.037689 0.69 233.048935 0.542 233.092758 100.0 233.136688 0.604 233.147629 0.79 233.163849 0.25 233.179062 0.141 233.194534 0.097 233.208618 0.057 235.096802 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010139884 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=MCE-DRUG NAME=DAZOXIBEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139884 SCANS=10160 40.018406 0.118 41.026085 0.746 41.038692 0.091 42.033871 0.464 43.017883 0.543 50.015305 0.035 51.022984 0.2 53.038589 0.544 54.033821 0.244 55.017853 0.208 58.27108 0.246 58.274883 0.246 59.930225 0.038 61.010601 0.061 62.018501 0.079 65.038544 9.43 65.042664 0.151 65.044754 0.203 65.048775 0.039 67.029076 0.869 67.04158 0.056 67.054245 0.176 68.036827 87.392998 68.040901 1.578 68.043488 1.746 68.048523 1.158 68.053162 0.129 68.055443 0.07 69.033424 0.25 69.039726 0.056 69.044685 12.405 69.048866 0.275 69.051392 0.221 69.055855 0.052 75.022926 0.185 77.038582 1.167 78.046524 0.064 79.05426 1.33 81.033539 0.286 81.0448 0.407 81.069908 3.622 81.075432 0.05 82.052719 0.075 91.054283 6.826 91.060493 0.132 91.064514 0.096 91.06749 0.071 93.033585 0.437 93.069977 1.613 94.041603 0.057 95.049377 5.257 95.060432 10.931 95.066803 0.173 95.071449 0.185 95.074501 0.098 96.044975 0.033 96.068314 13.639 96.074654 0.16 96.079536 0.137 96.082726 0.109 102.0467 0.083 103.017975 0.126 103.054352 2.568 105.033592 0.037 105.044884 0.719 107.049515 0.042 109.028481 0.238 109.064957 0.969 111.044228 0.855 119.049408 1.478 121.028687 3.179 121.039635 0.554 121.065048 1.333 123.04406 0.051 128.058441 0.152 137.060104 0.823 139.039352 0.314 139.92366 0.043 147.044449 0.277 149.034988 0.308 149.717331 0.076 154.94725 0.183 165.055145 1.773 172.956955 0.053 188.096954 0.073 189.102737 0.084 209.966202 0.034 233.006042 0.085 233.02179 0.227 233.037689 0.69 233.048935 0.542 233.092758 100.0 233.136688 0.604 233.147629 0.79 233.163849 0.25 233.179062 0.141 233.194534 0.097 233.208618 0.057 235.096802 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010139885 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=MCE-DRUG NAME=DAZOXIBEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139885 SCANS=10161 40.018406 0.136 41.026085 0.853 41.038692 0.105 42.033871 0.531 43.017883 0.622 50.015305 0.04 51.022984 0.229 53.038589 0.623 54.033821 0.279 55.017853 0.238 59.930225 0.043 61.010601 0.07 62.018505 0.091 65.038544 10.79 65.042664 0.173 65.044754 0.232 65.048775 0.045 67.029076 0.994 67.04158 0.064 67.054245 0.201 68.036819 100.0 68.040909 1.806 68.043488 1.998 68.048523 1.325 68.053162 0.148 68.055443 0.08 69.033424 0.286 69.039726 0.064 69.04464 14.194 69.048874 0.315 69.051331 0.253 69.053314 0.138 69.055855 0.059 75.022926 0.212 77.038582 1.336 78.046524 0.073 79.05426 1.522 81.033539 0.328 81.0448 0.465 81.069901 4.145 81.075432 0.057 82.052719 0.085 91.054276 7.81 91.060493 0.151 91.064514 0.11 91.06749 0.081 93.033585 0.5 93.069954 1.845 94.041603 0.065 95.049377 6.016 95.060402 12.508 95.066803 0.198 95.071449 0.212 95.074501 0.112 96.044975 0.038 96.068268 9.397 96.074745 0.131 96.079468 0.13 96.08268 0.087 102.0467 0.095 103.017975 0.144 103.054337 2.939 105.033592 0.042 105.044884 0.822 107.049515 0.048 109.028481 0.272 109.064957 1.109 111.044228 0.979 119.049408 1.691 121.028679 3.638 121.039635 0.634 121.065018 0.571 123.04406 0.059 128.058456 0.064 137.06012 0.884 139.039352 0.359 139.92366 0.049 147.044418 0.317 149.034988 0.352 165.055313 0.078 233.093445 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010139886 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=MCE-DRUG NAME=DAZOXIBEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139886 SCANS=10162 58.27108 0.246 58.274883 0.246 62.018494 0.061 68.037018 3.371 68.040756 0.051 69.044823 4.127 69.048813 0.069 69.051659 0.047 81.069992 0.065 91.054459 0.177 93.07003 0.595 95.049278 0.075 95.060555 2.586 96.068336 13.639 96.074593 0.16 96.079597 0.137 96.082764 0.109 103.054581 0.132 109.064949 0.133 119.049484 0.061 121.028725 0.878 121.065063 1.333 128.058441 0.152 137.060104 0.823 147.044479 0.137 149.717331 0.076 154.94725 0.183 165.055145 1.773 172.956955 0.053 188.096954 0.073 189.102737 0.084 209.966202 0.034 233.006042 0.085 233.02179 0.227 233.037689 0.69 233.048935 0.542 233.092758 100.0 233.136688 0.604 233.147629 0.79 233.163849 0.25 233.179062 0.141 233.194534 0.097 233.208618 0.057 235.096802 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010139887 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=MCE-DRUG NAME=DAZOXIBEN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139887 SCANS=10163 40.018398 0.134 41.026073 0.826 41.038677 0.105 42.033863 0.528 43.017872 0.622 51.022972 0.229 53.03857 0.623 54.033813 0.279 55.017841 0.224 62.018452 0.091 65.038528 10.79 65.042725 0.173 65.044746 0.232 65.046616 0.113 67.029068 0.938 67.041641 0.064 67.054245 0.196 68.036812 100.0 68.040962 1.806 68.043465 1.998 68.04528 0.814 68.048508 1.325 68.053093 0.148 69.033417 0.283 69.039726 0.064 69.044624 14.194 69.048912 0.315 69.0513 0.253 69.053314 0.127 69.055855 0.059 75.022926 0.212 77.038567 1.336 78.046593 0.073 79.054245 1.522 81.033546 0.328 81.044792 0.465 81.069893 4.135 81.07547 0.053 82.052757 0.063 91.05426 7.81 91.0606 0.151 91.064445 0.11 91.067413 0.081 93.033554 0.49 93.069939 1.785 94.041702 0.055 95.049362 6.011 95.060387 12.508 95.066864 0.198 95.071449 0.212 95.074463 0.092 96.068253 9.281 96.074783 0.131 96.079468 0.13 96.082581 0.087 102.046638 0.095 103.017975 0.129 103.054314 2.89 105.044876 0.805 109.028465 0.221 109.064949 1.109 111.044205 0.919 119.049377 1.691 121.028664 3.55 121.039635 0.634 121.064964 0.517 123.044106 0.059 128.058441 0.058 137.060089 0.834 139.039368 0.359 147.044464 0.305 149.034912 0.347 165.055099 0.061 233.093369 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139888 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139888 SCANS=10164 40.765369 0.123 41.038712 0.471 42.033943 0.349 43.01796 3.941 43.02919 0.098 44.01318 0.177 45.237885 1.121 45.24044 0.893 52.018272 3.026 53.002289 1.323 53.013515 0.857 53.02615 0.11 53.038647 0.52 54.033913 0.541 55.017963 0.159 55.029209 0.202 55.054295 16.547001 55.057358 0.177 57.013618 0.086 57.03355 1.77 57.044807 2.433 57.069946 4.69 58.028812 0.294 63.023003 0.108 64.018227 0.199 65.038628 1.448 66.021294 0.139 66.033897 1.809 67.029144 0.319 67.041756 0.211 67.054245 14.231 67.058022 0.158 68.013138 0.729 68.024353 0.081 68.049683 0.062 73.064857 0.175 75.004128 0.276 76.268242 0.2 76.270302 0.143 76.273857 0.189 77.013466 0.253 77.026253 0.104 77.997498 1.317 78.033943 0.275 79.029137 9.385 79.031227 0.15 79.041832 1.124 80.013176 0.305 80.037071 0.644 80.049713 0.069 81.020996 0.17 81.044785 2.306 82.00882 0.105 82.028793 0.162 82.040054 0.331 82.052719 0.063 83.029243 0.174 85.064819 1.451 89.013504 0.079 91.029152 0.61 92.037125 0.665 93.013603 0.07 93.044853 0.797 94.028908 0.09 94.040161 0.082 94.05278 1.822 95.024071 0.771 95.047882 3.842 99.004204 0.24 99.999405 0.111 100.01828 0.175 101.019997 0.318 103.029121 0.088 104.037132 8.371 105.008453 0.301 105.04496 0.556 106.00885 0.094 106.040253 0.883 106.052788 0.548 107.024132 0.53 107.04808 0.801 107.060661 0.212 108.024506 0.072 108.031944 0.317 108.055748 1.671 109.039764 0.244 109.063683 0.608 110.016426 0.108 110.040215 0.088 112.039391 0.301 114.027863 0.302 118.040138 0.181 119.024078 0.527 119.048096 0.734 120.024513 0.108 120.032021 0.084 120.055901 2.236 121.032227 0.07 121.039894 0.396 121.063736 1.171 122.035065 1.468 122.047638 0.329 123.042976 0.157 123.066582 0.21 123.999527 0.084 124.018326 0.56 124.074524 0.694 127.036522 0.306 129.014923 0.74 130.02272 0.144 130.040329 0.135 131.048111 3.845 132.019684 0.07 132.024628 0.064 132.032059 0.085 132.043365 0.065 132.055984 0.246 133.051239 0.957 134.011658 0.068 134.040054 0.055 134.04805 0.064 134.059052 0.113 135.042877 0.109 135.055573 0.086 135.066803 12.342 135.072937 0.1 136.044601 0.095 136.050705 21.594 136.052994 0.316 136.056808 0.182 136.074646 0.624 137.038788 0.088 139.02301 0.082 139.035721 0.125 140.03096 0.21 140.04567 0.103 141.014954 2.755 141.026276 0.099 142.028931 0.08 144.024612 0.212 145.051331 0.164 146.035339 0.268 146.04007 0.069 146.059067 2.284 146.07193 0.07 147.035461 0.118 147.04332 1.851 147.054153 0.102 147.057785 0.323 147.06134 0.579 147.066818 91.139 147.073807 0.691 147.077728 0.164 148.030823 0.201 148.051132 1.264 148.065521 0.139 148.069122 0.278 148.07457 40.268002 148.077087 0.519 148.081619 0.32 148.084946 0.295 149.013611 0.065 149.046127 5.836 149.058792 0.098 149.701859 0.09 149.705017 0.058 149.707718 0.067 149.712524 0.214 149.715668 0.438 149.717911 0.128 149.722702 0.124 150.015381 0.071 151.029205 0.066 151.035797 0.291 152.049637 0.075 154.046997 0.063 156.024765 0.139 158.040482 0.168 158.059082 0.135 159.04306 0.12 160.074814 0.193 161.046326 0.138 161.082474 0.319 162.035355 0.101 163.023178 0.148 163.029251 0.062 163.038177 0.085 163.0513 0.197 163.054062 0.366 163.061691 56.389 163.069809 0.468 163.071915 0.154 163.074127 0.532 163.094269 0.325 164.030975 0.176 164.045944 0.093 164.049789 2.358 164.052307 0.145 164.059036 0.085 164.063263 0.15 164.069595 27.121 164.077988 0.187 165.014938 0.054 165.05365 0.111 166.046295 0.062 167.030838 0.678 170.027771 0.071 171.03569 0.408 172.030899 0.157 173.051514 0.085 173.082657 0.355 173.517731 0.182 173.52153 0.168 173.524094 0.224 173.527405 0.219 174.015396 0.944 174.035828 0.088 174.090347 0.4 175.061935 1.887 176.031082 0.242 176.069717 5.237 177.026993 0.077 177.04129 0.718 178.046341 0.079 180.0625 0.066 181.019943 0.181 181.0466 0.069 182.041565 0.11 183.035843 0.231 185.082336 0.353 186.090424 0.536 187.054657 0.21 187.067062 0.294 188.062286 0.115 189.046021 0.072 189.07724 0.151 190.03418 0.146 190.085266 0.276 191.042007 0.807 191.056747 5.486 192.026001 0.676 192.049881 0.074 192.06459 1.701 194.041794 0.233 194.060394 0.076 195.025833 0.081 198.046585 0.511 199.030579 0.17 201.026276 1.969 201.077393 0.061 202.078156 0.138 202.085068 0.394 204.05011 0.221 205.033829 0.063 205.05777 0.106 206.041733 0.085 207.025787 0.136 207.073456 0.074 214.065399 0.216 215.062286 0.088 215.07338 0.285 217.045334 0.291 218.053223 0.168 219.037186 1.958 220.021255 0.157 220.045013 0.092 222.036697 0.073 229.041229 0.075 229.089203 0.476 231.037354 0.192 232.020996 0.065 232.069122 0.112 233.052948 0.132 233.064026 0.199 234.036667 0.104 242.060486 0.291 243.044617 0.246 243.068619 0.068 245.040344 0.83 245.064194 0.229 246.04863 0.066 247.032059 0.533 257.083679 0.206 260.063873 0.596 261.059631 0.08 262.066742 0.29 263.063263 0.181 270.055725 0.36 271.063446 2.288 273.035461 0.43 273.059082 4.414 275.075134 0.066 277.090363 6.568 285.079224 0.161 288.058716 1.563 289.054047 3.17 290.061859 3.192 304.077728 0.174 305.002777 0.609 305.019165 0.52 305.053192 0.107 305.058777 0.284 305.064575 0.572 305.069092 0.443 305.085052 100.0 305.101929 0.26 305.105927 0.542 305.148895 0.489 305.167236 0.733 305.190918 0.269 306.069427 0.406 306.088989 0.082 315.106018 0.15 317.08493 1.672 331.100647 4.214 343.100403 5.832 355.101562 0.228 359.131805 0.219 361.111908 0.173 371.1315 0.637 389.142426 1.975 407.026093 0.396 407.051239 0.283 407.152893 53.424999 407.254242 0.304 407.27948 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010139889 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139889 SCANS=10165 41.038712 0.471 43.01796 3.941 45.237885 1.121 45.24044 0.893 53.002281 1.323 53.038647 0.52 55.017963 0.159 55.054295 16.547001 55.057358 0.177 57.03355 1.77 57.069946 4.69 65.038628 1.448 67.054245 14.231 67.058022 0.158 73.064857 0.175 76.268242 0.2 76.273857 0.189 85.064819 1.451 95.047829 3.842 104.036987 0.284 109.063438 0.161 123.066467 0.21 124.074516 0.694 127.037071 0.306 129.01474 0.174 131.04808 0.41 135.066818 0.614 136.050812 0.498 141.014938 0.803 146.059082 0.443 147.066742 8.671 148.051865 0.34 148.074478 16.884001 148.084747 0.295 149.046005 0.702 149.712708 0.214 160.074814 0.193 163.061646 40.369999 163.07402 0.532 163.094269 0.325 164.052307 0.145 164.069504 7.425 173.082657 0.355 173.517731 0.182 173.522568 0.205 173.527786 0.219 174.090347 0.4 175.06189 0.627 176.069656 3.374 177.041397 0.225 185.082336 0.353 186.090424 0.536 189.07724 0.151 190.085312 0.247 191.056702 3.993 192.064575 1.168 202.085068 0.394 219.037216 0.175 229.089279 0.323 245.064255 0.223 257.083313 0.206 262.066589 0.236 270.055908 0.272 271.06311 0.523 273.058929 2.495 277.090332 4.785 285.079315 0.145 288.058533 1.563 289.053986 1.146 290.061707 2.428 304.077728 0.174 305.002777 0.609 305.019165 0.52 305.084869 100.0 305.148895 0.489 305.167236 0.733 305.190918 0.269 306.069397 0.279 315.106018 0.15 317.08493 1.672 331.100647 4.214 343.100403 2.228 355.101562 0.228 359.131805 0.219 361.111908 0.173 371.1315 0.637 389.142426 1.975 407.026093 0.396 407.051239 0.283 407.152893 53.424999 407.254242 0.304 407.27948 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010139890 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139890 SCANS=10166 41.038719 0.947 43.017963 7.914 53.002281 2.657 53.038677 1.043 55.017963 0.319 55.054302 33.234001 55.057102 0.355 57.033558 3.554 57.069958 6.346 65.038628 2.908 67.054253 26.771999 67.058022 0.316 85.064789 1.153 95.047829 7.716 104.036987 0.57 109.063438 0.324 123.066467 0.421 124.074516 1.393 127.037071 0.614 129.01474 0.35 131.04808 0.824 135.066818 1.233 136.050812 1.001 141.014938 1.613 146.059082 0.889 147.066742 17.415001 148.051865 0.683 148.074478 33.909 148.084747 0.593 149.046005 1.411 160.074814 0.388 163.061646 81.079002 163.07402 1.068 163.094269 0.652 164.052307 0.292 164.069489 14.913 173.082657 0.713 173.522568 0.412 174.090347 0.804 175.06189 1.259 176.069641 6.777 177.041397 0.452 185.082336 0.708 186.090424 1.076 189.07724 0.304 190.085312 0.495 191.056702 7.947 192.064529 2.345 202.085068 0.792 219.037216 0.351 229.089279 0.649 245.064255 0.447 257.083313 0.414 262.066589 0.474 270.055908 0.546 271.06311 1.051 273.058899 5.011 277.090271 9.611 285.079315 0.29 288.058685 3.139 289.053986 2.301 290.061768 4.877 304.07785 0.279 305.002686 0.675 305.019135 0.487 305.0849 100.0 305.148804 0.514 305.167328 0.782 306.069397 0.56 315.106018 0.302 317.084625 2.191 331.100708 6.794 343.100433 3.896 355.101562 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010139891 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139891 SCANS=10167 43.017963 0.331 45.237885 2.098 45.24044 1.672 55.054253 1.436 57.069828 0.526 67.054199 1.805 85.064903 0.551 149.712708 0.401 173.527206 0.409 305.085052 27.725 317.085083 0.415 331.100769 0.385 361.111908 0.323 389.142609 3.604 407.026093 0.742 407.051239 0.529 407.152893 100.0 407.254242 0.57 407.27948 0.752 END IONS BEGIN IONS TITLE=CCMSLIB00010139892 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139892 SCANS=10168 41.038696 0.325 43.017956 3.498 53.002281 0.688 53.038593 0.323 55.054291 15.244 55.05764 0.16 57.033543 1.331 57.069946 4.69 65.038628 0.726 67.054245 14.231 67.058022 0.155 73.064857 0.175 76.268242 0.2 76.273857 0.189 85.064819 1.451 95.047867 0.414 147.066757 0.409 148.074478 1.913 163.061676 10.043 164.069672 0.416 173.517731 0.182 173.528427 0.201 176.069717 1.03 191.056702 3.993 192.06485 0.177 273.059296 0.228 277.090546 1.024 288.057037 0.157 290.061462 0.594 304.077606 0.174 305.002808 0.609 305.019196 0.52 305.084839 100.0 305.148956 0.489 305.167175 0.733 305.190918 0.269 317.085083 1.672 331.100616 4.214 343.100372 2.228 359.131805 0.219 371.1315 0.637 389.142242 1.975 407.153259 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010139893 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139893 SCANS=10169 41.038719 0.947 43.017963 7.914 53.002281 2.657 53.038677 1.043 55.017963 0.319 55.054302 33.234001 55.057102 0.355 57.033558 3.554 57.069958 6.346 65.038628 2.908 67.054253 26.771999 67.058022 0.316 85.064789 1.153 95.047829 7.716 104.036987 0.57 109.063438 0.324 123.066467 0.421 124.074516 1.393 127.037071 0.614 129.01474 0.35 131.04808 0.824 135.066818 1.233 136.050812 1.001 141.014938 1.613 146.059082 0.889 147.066742 17.415001 148.051865 0.683 148.074478 33.909 148.084747 0.593 149.046005 1.411 160.074814 0.388 163.061646 81.079002 163.07402 1.068 163.094269 0.652 164.052307 0.292 164.069489 14.913 173.082657 0.713 174.090347 0.804 175.06189 1.259 176.069641 6.777 177.041397 0.452 185.082336 0.708 186.090424 1.076 189.07724 0.304 190.085312 0.495 191.056702 7.947 192.064529 2.345 202.085068 0.792 219.037216 0.351 229.089279 0.649 245.064255 0.447 257.083313 0.414 262.066589 0.474 270.055908 0.546 271.06311 1.051 273.058899 5.011 277.090271 9.611 285.079315 0.29 288.058685 3.139 289.053986 2.301 290.061768 4.877 304.07785 0.279 305.002686 0.675 305.019135 0.487 305.0849 100.0 305.148804 0.514 305.167328 0.782 306.069397 0.56 315.106018 0.302 317.084625 2.191 331.100708 6.794 343.100433 3.896 355.101562 0.458 END IONS BEGIN IONS TITLE=CCMSLIB00010139894 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139894 SCANS=10170 43.017963 0.331 45.237885 2.098 45.24044 1.672 55.054253 1.436 57.069828 0.526 67.054199 1.805 85.064903 0.551 149.712708 0.401 173.527206 0.409 305.085022 27.725 317.085083 0.415 331.100769 0.385 361.111908 0.323 389.142609 3.604 407.026093 0.742 407.051239 0.529 407.152832 100.0 407.254242 0.57 407.27948 0.752 END IONS BEGIN IONS TITLE=CCMSLIB00010139895 PEPMASS=407.153 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=MCE-DRUG NAME=Pamapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21 INCHI=InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24) INCHIAUX=JYYLVUFNAHSSFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139895 SCANS=10171 41.038696 0.325 43.017956 3.498 53.002281 0.688 53.038593 0.323 55.054295 15.244 55.05764 0.16 57.033543 1.331 57.069946 4.69 65.038628 0.726 67.054245 14.231 67.058022 0.155 73.064857 0.175 76.268242 0.2 76.273857 0.189 85.064819 1.451 95.047867 0.414 147.066757 0.409 148.074478 1.913 163.061676 10.043 164.069672 0.416 173.517731 0.182 176.069717 1.03 191.056702 3.993 192.06485 0.177 273.059296 0.228 277.090546 1.024 288.057037 0.157 290.061462 0.594 304.077606 0.174 305.002808 0.609 305.019196 0.52 305.084808 100.0 305.148956 0.489 305.167175 0.733 305.190918 0.269 317.085083 1.672 331.100616 4.214 343.100372 2.228 359.131805 0.219 371.1315 0.637 389.142242 1.975 407.153259 0.656 END IONS BEGIN IONS TITLE=CCMSLIB00010139896 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139896 SCANS=10172 41.002323 0.088 41.013607 0.055 41.0387 11.596 41.524544 0.145 42.010166 0.116 42.033939 1.876 43.029221 0.047 43.054352 15.983 44.049583 2.156 50.797489 0.149 52.035145 0.151 52.037552 0.126 53.002155 0.403 53.01355 0.316 53.038574 0.32 55.029026 0.207 55.054264 0.401 56.049549 2.355 65.038452 0.129 67.054184 0.497 68.049522 0.778 69.003708 0.093 69.005814 0.162 69.008354 100.0 69.010567 1.027 69.012642 1.627 69.014992 1.391 69.019562 0.273 69.022079 0.168 69.044708 0.137 69.057343 0.415 69.069901 4.642 70.06517 2.366 71.024048 0.078 71.085602 0.098 79.054161 1.725 81.069832 2.436 82.028625 0.142 82.065079 1.106 83.060349 0.053 83.073021 0.068 84.044487 0.175 94.065475 0.108 95.04911 0.578 96.080826 0.756 98.089851 0.08 98.091576 0.053 98.094467 0.16 98.096489 51.272999 98.09938 0.636 98.10302 0.314 98.111237 0.199 106.065224 0.222 111.046936 0.059 111.049545 0.126 111.051918 0.373 111.055443 46.903 111.060036 0.384 111.062668 0.289 111.073357 0.299 111.078522 0.113 115.054337 0.504 116.062157 0.639 117.057411 0.227 123.091728 0.492 124.075813 0.685 126.091553 0.225 133.052383 0.05 139.054382 0.073 139.086868 0.115 140.082108 0.183 140.143585 0.204 142.041519 0.069 142.065277 0.159 143.049316 0.602 143.073105 0.948 144.057129 2.226 149.705826 0.061 149.709564 0.059 149.713501 0.083 149.716049 0.254 149.719223 0.119 149.723709 0.077 149.72966 0.068 153.057434 0.278 154.065308 0.342 155.072739 0.107 158.060364 0.636 159.068115 0.11 166.065887 0.066 166.082428 0.063 166.084656 0.058 166.087082 0.117 166.089386 0.479 166.091431 0.17 166.097778 66.074997 166.106049 0.424 166.108398 0.192 166.110565 0.075 166.130508 0.173 167.073242 0.105 169.052643 0.116 170.060349 3.628 171.068146 10.528 171.076782 0.07 172.076004 0.835 173.517899 0.133 173.521286 0.177 173.52449 0.207 173.526306 0.14 173.53006 0.143 178.065414 0.086 181.134262 0.108 187.063156 0.098 195.068405 0.194 196.076294 0.156 197.083817 0.463 203.058197 0.59 205.031693 0.237 207.068314 0.096 208.076279 0.135 208.09845 0.398 208.129761 0.096 208.133545 0.184 208.135971 0.299 208.144958 64.026001 208.156754 0.215 208.159607 0.061 208.163544 0.065 208.180771 0.286 208.191711 0.431 209.084198 0.251 209.148148 0.145 223.09996 0.131 224.107285 0.111 232.043655 1.541 234.059235 0.13 250.053802 9.082 250.068741 0.059 251.13147 0.425 262.054077 0.649 274.055023 0.158 276.070068 0.419 288.070099 0.235 294.137451 0.533 330.116516 0.237 373.122681 1.224 391.132538 0.282 457.191223 6.607 END IONS BEGIN IONS TITLE=CCMSLIB00010139897 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139897 SCANS=10173 41.038605 0.327 42.033867 0.676 43.054623 0.422 44.049446 0.268 50.797489 0.2 52.034573 0.202 52.037552 0.169 53.002155 0.542 53.038532 0.43 55.028984 0.277 55.054127 0.486 56.049389 0.581 65.038452 0.173 67.054115 0.667 68.049393 0.286 69.00827 100.0 69.012604 2.186 69.014969 1.869 69.016922 1.065 69.019562 0.366 69.022079 0.225 69.044655 0.184 69.069733 0.984 70.064896 0.395 79.054138 2.317 81.069801 3.272 82.028625 0.191 82.065063 1.485 94.065475 0.145 95.04911 0.776 96.080803 1.015 98.089287 0.108 98.096405 28.923 98.10302 0.422 98.111237 0.268 106.065224 0.298 111.055435 59.202 111.06266 0.388 111.073357 0.402 111.078522 0.152 115.054352 0.172 123.091721 0.661 124.075813 0.92 126.091537 0.302 139.086945 0.154 140.082108 0.243 140.143585 0.275 143.049316 0.808 144.057129 2.991 149.719681 0.16 153.057434 0.374 154.065262 0.258 155.072739 0.143 158.060364 0.854 166.0979 33.443001 166.130508 0.233 169.052643 0.156 170.060577 0.31 171.068176 9.419 172.07608 1.122 173.517899 0.178 173.520935 0.238 173.524597 0.238 173.53006 0.193 181.134415 0.145 195.068405 0.26 196.076294 0.209 197.083817 0.622 203.058243 0.793 205.031693 0.318 208.09845 0.535 208.144958 86.007004 208.180771 0.385 208.191711 0.579 209.084351 0.337 209.148148 0.194 223.09996 0.176 224.107285 0.149 232.043655 2.07 234.059235 0.175 250.054077 8.177 251.131638 0.571 262.054077 0.871 274.055023 0.213 276.070068 0.562 288.070099 0.315 294.137451 0.716 330.116516 0.318 373.122681 1.644 391.132538 0.379 457.191223 8.875 END IONS BEGIN IONS TITLE=CCMSLIB00010139898 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139898 SCANS=10174 41.038605 0.327 42.033791 0.676 43.054222 0.292 44.049446 0.268 53.002155 0.542 53.038532 0.43 55.028984 0.277 55.054127 0.486 56.049389 0.581 65.038452 0.173 67.054115 0.667 68.049393 0.286 69.008179 100.0 69.012627 2.186 69.01487 1.869 69.016922 1.065 69.019463 0.366 69.022079 0.225 69.044655 0.184 69.069733 0.984 70.064896 0.395 79.054131 2.317 81.06974 3.272 82.028625 0.191 82.06498 1.485 94.065475 0.145 95.049057 0.776 96.080704 1.015 98.089287 0.108 98.096336 28.923 98.10302 0.422 98.111237 0.268 106.065208 0.298 111.055267 6.305 115.054352 0.172 123.091698 0.661 124.075569 0.356 139.086945 0.154 140.082108 0.243 140.143539 0.255 143.049316 0.808 144.057129 2.991 153.057434 0.374 154.065262 0.258 155.072739 0.143 158.060364 0.854 166.097839 5.462 169.052643 0.156 170.060577 0.31 171.068176 9.419 172.07608 1.122 173.517899 0.178 173.524872 0.238 195.068405 0.26 196.076294 0.209 197.083817 0.622 203.058243 0.793 205.031693 0.318 208.144623 0.217 209.084351 0.337 223.09996 0.176 224.107285 0.149 232.043655 2.07 234.059235 0.175 250.054138 8.177 251.131638 0.571 262.054688 0.225 274.055023 0.213 276.070068 0.562 288.070099 0.315 294.137451 0.716 END IONS BEGIN IONS TITLE=CCMSLIB00010139899 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139899 SCANS=10175 42.034004 0.47 43.054726 0.712 52.034718 0.22 52.037598 0.238 69.008453 81.866997 69.015358 0.771 69.019791 0.252 79.054192 0.221 81.070038 1.356 82.065262 1.05 95.049423 0.232 96.081001 0.841 98.096596 16.889 106.065247 0.222 111.055489 100.0 111.073471 0.679 111.078522 0.256 123.091835 0.251 124.075943 1.554 126.091484 0.509 140.143631 0.464 166.097946 56.488998 166.130508 0.393 173.53006 0.325 181.134415 0.244 208.098526 0.552 208.145035 85.054001 208.180862 0.348 208.191681 0.568 250.05397 4.553 262.053925 1.472 330.116516 0.537 373.122559 2.776 391.132416 0.348 457.190948 1.721 END IONS BEGIN IONS TITLE=CCMSLIB00010139900 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139900 SCANS=10176 42.033943 0.196 43.055004 0.227 50.797489 0.232 52.034477 0.235 52.03751 0.196 69.008339 12.12 69.012383 0.193 98.096458 3.038 111.055351 28.839001 111.06266 0.451 111.073128 0.236 124.075623 0.21 126.09166 0.169 149.719681 0.186 166.097839 16.309 173.520935 0.277 173.524323 0.274 208.098404 0.621 208.144913 100.0 208.180725 0.447 208.191727 0.673 209.148148 0.226 250.053589 0.465 373.122925 0.734 391.132599 0.44 457.191254 10.319 END IONS BEGIN IONS TITLE=CCMSLIB00010139901 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139901 SCANS=10177 41.038589 0.327 42.033791 0.676 43.054222 0.292 44.049446 0.268 53.002155 0.542 53.038532 0.43 55.028984 0.277 55.054127 0.486 56.049389 0.581 65.038452 0.173 67.054115 0.667 68.049393 0.286 69.008186 100.0 69.012619 2.186 69.014877 1.869 69.016922 1.065 69.019463 0.366 69.022079 0.225 69.044655 0.184 69.069733 0.984 70.064896 0.395 79.054138 2.317 81.069748 3.272 82.028625 0.191 82.06501 1.485 94.065475 0.145 95.049057 0.776 96.080711 1.015 98.096352 28.923 98.10302 0.422 98.111237 0.268 106.065208 0.298 111.055283 6.305 115.054352 0.172 123.091698 0.661 124.075569 0.356 139.086945 0.154 140.082108 0.243 140.143539 0.255 143.049255 0.808 144.057129 2.991 153.057434 0.374 154.065262 0.258 155.072739 0.143 158.060364 0.854 166.097855 5.462 169.052643 0.156 170.060577 0.31 171.068192 9.419 172.07608 1.122 173.517899 0.178 195.068405 0.26 196.076294 0.209 197.083817 0.622 203.058243 0.793 205.031693 0.318 208.144623 0.217 209.084351 0.337 223.09996 0.176 224.107285 0.149 232.04361 2.07 234.059235 0.175 250.054199 8.177 251.131638 0.571 262.054688 0.225 274.055023 0.213 276.070068 0.562 288.070099 0.315 294.137451 0.716 END IONS BEGIN IONS TITLE=CCMSLIB00010139902 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139902 SCANS=10178 42.034004 0.47 43.054726 0.712 52.034718 0.22 52.037598 0.238 69.008453 81.866997 69.015358 0.771 69.017159 0.638 69.019791 0.252 79.054192 0.221 81.070038 1.356 82.065262 1.05 95.049423 0.232 96.081001 0.841 98.096596 16.889 106.065247 0.222 111.055489 100.0 111.073471 0.679 111.078522 0.256 123.091835 0.251 124.075943 1.554 126.091484 0.509 140.143631 0.464 166.097946 56.488998 166.130508 0.393 181.134415 0.244 208.098526 0.552 208.145035 85.054001 208.180862 0.348 208.191681 0.568 250.053986 4.553 262.053925 1.472 330.116516 0.537 373.12262 2.776 391.132416 0.348 457.190948 1.721 END IONS BEGIN IONS TITLE=CCMSLIB00010139903 PEPMASS=457.19 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=MCE-DRUG NAME=GSK1292263 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139903 SCANS=10179 42.033943 0.196 43.055004 0.227 50.797489 0.232 52.034477 0.235 52.03751 0.196 69.008354 12.12 69.012383 0.193 98.096474 3.038 111.055374 28.839001 111.06266 0.451 111.073128 0.236 124.075623 0.21 126.09166 0.169 149.719681 0.186 166.097855 16.309 173.524323 0.274 208.098404 0.621 208.144913 100.0 208.180725 0.447 208.191727 0.673 209.148148 0.226 250.053589 0.465 373.122925 0.734 391.132599 0.44 457.191193 10.319 END IONS BEGIN IONS TITLE=CCMSLIB00010139904 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139904 SCANS=10180 149.702591 2.848 149.710556 4.873 149.71376 12.027 149.716385 17.587 149.72084 3.756 149.723999 5.19 149.731369 2.226 167.060669 2.327 173.517166 5.096 173.52037 7.015 173.522278 6.766 173.524307 8.804 173.526443 4.356 173.529694 6.485 195.055542 4.177 206.071396 2.164 208.087051 2.24 224.082489 2.863 235.098709 2.134 252.077148 2.453 263.09314 3.409 291.088104 2.599 292.120056 3.588 293.103973 15.024 306.09964 2.639 307.083099 2.513 307.120026 4.653 309.135468 4.374 332.11496 2.212 334.130951 16.059 336.146942 4.697 350.125793 2.965 350.163635 4.591 392.172546 20.322001 408.167694 2.204 408.204498 6.766 450.214447 29.636 466.245972 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139905 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139905 SCANS=10181 173.517166 5.096 173.519669 7.015 173.524323 8.804 173.529694 6.485 293.10376 7.088 307.120575 4.653 309.135468 4.374 334.131317 16.059 336.148102 4.697 350.163635 4.591 392.172821 9.794 408.204498 6.766 450.215088 13.313 466.245972 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139906 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139906 SCANS=10182 173.519669 30.377001 173.524323 38.125 350.163635 19.882 408.204498 29.299 450.215546 57.651001 466.246857 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139907 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139907 SCANS=10183 173.517166 31.735001 173.529694 40.384998 293.10376 44.136002 307.120575 28.973 309.135468 27.237 334.131317 100.0 336.148102 29.247 392.172821 60.988998 450.2146 82.200996 END IONS BEGIN IONS TITLE=CCMSLIB00010139908 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139908 SCANS=10184 173.524323 38.125 350.163635 19.882 408.20517 29.299 450.21524 57.651001 466.246826 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139909 PEPMASS=466.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CO)cc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 INCHIAUX=KVLFRAWTRWDEDF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139909 SCANS=10185 173.517166 31.735001 293.10376 44.136002 307.120575 28.973 334.131226 100.0 336.148102 29.247 392.173065 60.988998 450.214844 82.200996 END IONS BEGIN IONS TITLE=CCMSLIB00010139910 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139910 SCANS=10186 41.038673 0.635 42.033924 0.34 44.049515 2.399 50.015194 0.221 51.023006 5.157 52.030811 0.188 53.038635 0.573 54.03389 0.682 55.017822 3.462 55.054237 3.742 55.934475 0.114 56.049469 2.116 57.934864 0.88 58.06509 0.789 62.018501 0.247 62.300579 0.239 63.022961 0.167 65.03862 1.546 66.04644 0.48 67.041664 0.194 67.054184 3.763 68.049469 0.589 69.069824 0.707 70.065063 8.173 76.030762 0.127 77.038605 3.184 78.033836 0.262 78.046417 0.364 79.054176 3.775 80.049484 1.376 81.057327 0.826 81.069809 3.043 82.065071 1.516 83.073006 0.361 84.080711 7.085 89.038597 0.222 90.04644 0.145 91.05423 3.649 92.049515 0.371 92.90033 0.422 92.903694 0.969 93.057343 2.465 93.06987 5.569 93.901527 0.156 94.065147 2.035 95.049171 3.885 95.073051 0.129 95.085487 0.838 96.044403 0.217 96.08078 9.56 97.088539 0.606 98.059982 3.686 98.096367 0.972 100.075645 0.239 102.046463 0.39 103.054268 2.548 104.049515 0.422 105.044792 0.346 105.057343 0.374 105.069847 1.039 106.065109 0.668 107.072952 0.482 107.08551 1.13 108.080742 1.455 109.088745 0.316 109.101051 0.419 110.060089 0.589 110.096405 2.681 112.075653 5.038 115.054237 0.163 117.057304 0.264 117.069672 0.394 118.065125 1.419 119.073044 0.554 119.085587 0.878 120.080833 15.537 120.082909 0.188 120.085869 0.136 121.088654 0.427 121.10112 0.419 122.096458 3.348 123.104187 0.376 124.075768 0.32 124.112091 1.241 126.046547 0.244 127.054474 0.111 128.062103 1.018 130.065216 1.273 131.085587 0.394 132.080612 0.455 133.088669 0.283 133.101334 0.31 134.096436 2.22 135.080292 0.226 135.104401 0.626 135.11673 0.306 136.075851 0.578 136.112152 4.747 137.120071 0.257 137.92804 0.631 138.091644 0.288 138.127747 1.138 145.101486 0.227 146.09642 0.394 147.105118 0.263 148.075714 1.873 148.112137 2.558 149.096359 0.121 149.11998 1.122 149.715912 0.33 149.717575 0.173 150.091476 3.204 150.127838 15.855 152.06221 0.209 152.10701 0.459 152.143478 11.361 152.157822 0.219 153.07019 0.13 154.065216 0.247 158.096588 0.488 160.111908 0.399 162.091415 0.89 162.127747 1.053 164.107254 0.494 166.123123 0.233 170.916824 1.216 173.523849 0.24 173.903122 0.254 176.107239 1.995 176.143707 0.58 178.123032 1.325 180.138474 2.335 188.927124 0.904 190.122803 0.947 190.159515 0.297 204.139084 0.709 204.173889 0.218 218.154343 0.755 220.170044 0.52 231.186554 0.32 232.169708 0.226 247.180786 1.715 249.136261 0.721 249.147995 0.579 249.196457 100.0 249.245117 0.47 249.257187 0.754 249.274368 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010139911 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139911 SCANS=10187 41.038673 0.635 42.033943 0.34 44.049507 2.399 53.038628 0.253 55.017811 3.462 55.054214 3.742 56.049458 2.116 57.934902 0.562 58.06509 0.789 62.018501 0.247 62.300579 0.239 65.038742 0.26 67.054146 3.763 68.049408 0.589 69.069771 0.707 70.065048 8.173 77.03846 0.256 79.054131 3.775 80.049385 0.516 81.069794 3.043 82.065048 1.516 83.073013 0.361 84.080704 7.085 91.0541 2.049 93.069801 3.322 94.065071 1.09 95.049049 0.874 95.085381 0.708 96.080688 3.965 97.088539 0.606 98.059982 3.686 98.096344 0.972 100.075645 0.239 103.054176 0.499 105.069824 1.039 106.064995 0.616 107.072784 0.293 107.085503 1.13 108.080635 1.455 109.088776 0.316 109.101051 0.419 110.060051 0.39 110.096397 2.681 112.075653 5.038 117.069672 0.394 118.06501 0.341 119.085503 0.401 120.08075 3.858 121.088676 0.427 121.10112 0.419 122.096397 2.588 123.104187 0.376 124.075768 0.32 124.112076 1.241 131.085587 0.394 132.080612 0.455 133.088669 0.283 133.101334 0.31 134.096405 2.22 135.080292 0.226 135.104584 0.386 135.11673 0.306 136.075821 0.452 136.112106 3.058 137.120071 0.257 137.92804 0.631 138.091644 0.288 138.127716 1.138 145.101486 0.227 146.09642 0.394 147.105118 0.263 148.075699 1.873 148.112137 2.558 149.119934 0.46 150.091446 1.379 150.127792 5.061 152.106827 0.459 152.143448 7.68 152.157822 0.219 158.096588 0.488 160.111908 0.399 162.091415 0.89 162.127747 1.053 164.107254 0.494 166.123123 0.233 170.916824 1.216 173.523849 0.24 173.903122 0.254 176.107239 1.995 176.143707 0.58 178.123032 1.325 180.138474 2.335 188.927124 0.904 190.122803 0.947 190.159515 0.297 204.139084 0.709 204.173889 0.218 218.154343 0.755 220.170044 0.52 231.186554 0.32 232.169708 0.226 247.180786 1.715 249.136261 0.721 249.147995 0.579 249.196457 100.0 249.245117 0.47 249.257187 0.754 249.274368 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010139912 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139912 SCANS=10188 44.049553 3.954 55.017891 2.855 55.054279 4.107 56.049515 3.471 57.93491 0.73 58.065121 1.419 62.018501 0.706 67.054214 5.19 68.049477 0.739 69.069801 1.016 70.065109 14.913 79.054214 4.817 80.049507 0.611 81.06987 4.226 82.065147 2.621 84.080772 16.367001 91.054123 1.907 93.06987 6.104 94.065063 0.749 95.049309 0.698 95.085503 1.075 96.080765 6.749 97.088608 0.958 98.060036 10.534 98.096405 2.651 100.075645 0.682 105.069901 1.692 106.065041 0.793 107.085609 2.862 108.080597 1.521 109.088799 0.639 109.101044 0.905 110.060051 1.115 110.096443 4.745 112.075699 14.399 117.069283 0.587 119.085648 0.886 120.080849 4.68 121.10112 1.197 122.096466 3.806 123.104263 0.657 124.075722 0.915 124.112175 2.974 131.085831 0.811 133.101334 0.886 134.096466 3.422 135.080292 0.647 135.10463 0.666 135.11673 0.876 136.075989 1.129 136.112152 7.542 137.928116 1.782 138.091858 0.613 138.127792 2.807 145.101486 0.649 148.075745 3.768 148.112213 6.896 149.119934 1.022 150.091385 3.942 150.127823 14.464 152.106827 1.311 152.143478 21.948999 152.157822 0.624 158.096664 1.288 160.112259 0.867 162.091568 1.821 162.127869 2.497 164.107498 1.413 166.123123 0.666 173.903122 0.725 176.107346 5.702 176.143768 1.641 178.122971 3.787 180.138535 6.672 190.122925 2.708 190.159149 0.85 204.138779 2.027 204.173889 0.623 218.154251 2.158 220.170044 1.486 231.186554 0.913 232.169708 0.646 247.180847 4.9 249.136887 0.579 249.196426 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139913 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139913 SCANS=10189 62.300579 0.239 170.916824 1.216 188.927124 0.904 249.136093 0.721 249.147995 0.579 249.196472 100.0 249.245117 0.47 249.257187 0.754 249.274368 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010139914 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139914 SCANS=10190 41.038673 7.764 42.033943 4.156 44.049477 29.354 53.038628 3.099 55.017792 42.362 55.054192 45.791 56.049427 25.892 57.934898 6.879 58.065071 9.653 65.038742 3.185 67.054115 46.036999 68.049377 7.201 69.069756 8.65 70.06501 100.0 77.03846 3.134 79.0541 46.182999 80.049332 6.312 81.069756 37.231998 82.064987 18.547001 83.073013 4.416 84.08065 86.682999 91.054085 25.075001 93.069756 40.644001 94.065071 13.336 95.048973 10.698 95.08532 8.659 96.080635 48.514999 97.088501 7.413 98.059929 38.909 98.096283 11.889 103.054176 6.109 105.069778 12.709 106.06498 7.539 107.072784 3.591 107.085411 13.82 108.08065 17.801001 109.088753 3.871 109.101059 5.131 110.096367 32.804001 112.075584 35.898998 117.06987 4.818 118.06501 4.173 119.085396 4.903 120.080711 47.201 121.088676 5.222 122.096359 31.667 123.104141 4.603 124.075821 3.03 124.111992 15.184 131.085403 4.82 132.080612 5.57 133.088669 3.462 134.096359 27.165001 135.104568 4.727 136.075684 5.533 136.112061 37.415001 137.120071 3.145 137.927963 7.719 138.091492 3.521 138.127655 13.93 146.09642 4.816 147.105118 3.214 148.075668 22.913 148.112061 31.302999 149.119919 5.627 150.091522 13.045 150.127731 43.139 152.143402 55.289001 158.096512 5.968 160.111649 4.879 162.091324 10.89 162.127655 12.882 164.106934 4.793 173.523849 2.931 176.107117 18.167 176.143646 7.094 178.123154 6.83 180.13829 9.957 190.122604 7.463 190.159897 3.515 204.139862 3.539 218.154572 3.487 247.180557 6.103 249.196365 73.084999 END IONS BEGIN IONS TITLE=CCMSLIB00010139915 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139915 SCANS=10191 44.049496 4.026 55.017841 3.307 55.054234 5.024 56.04948 2.967 58.065037 1.937 67.054146 5.58 69.06974 1.596 70.065056 15.566 79.054161 4.35 81.069794 4.464 82.065086 2.73 84.080711 17.559 91.054008 2.62 93.069824 6.816 95.085419 1.566 96.080711 6.844 97.088638 1.327 98.059959 10.332 98.096321 2.502 105.069847 1.662 107.085541 3.326 108.080429 1.796 109.101059 1.421 110.096375 5.367 112.075638 16.02 120.08075 4.781 122.096413 4.022 124.07592 1.063 124.11216 3.371 131.085785 1.114 134.096436 3.576 136.075943 1.436 136.112122 8.428 138.127762 2.996 148.075668 4.992 148.112167 7.894 149.119797 1.113 150.091202 3.688 150.127762 14.455 152.106995 1.531 152.143387 22.329 158.096588 1.153 162.091507 1.908 162.12767 2.257 164.107544 1.379 166.123123 1.046 176.10733 6.025 176.143845 2.094 178.12294 3.417 180.138504 6.297 190.123062 3.234 190.158783 1.334 204.138733 2.552 218.153946 2.118 220.169952 1.869 247.18071 4.699 249.19635 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139916 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139916 SCANS=10192 62.300579 0.27 170.915771 0.337 188.926086 0.473 249.136032 0.717 249.147827 0.515 249.196411 100.0 249.245041 0.492 249.257111 0.778 249.274292 0.299 END IONS BEGIN IONS TITLE=CCMSLIB00010139917 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=MCE-DRUG NAME=Sophoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010139917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139917 SCANS=10193 41.038551 6.113 44.049328 30.455 55.017632 44.339001 55.054028 42.785 56.049278 26.764 58.064854 9.275 67.05394 48.098999 68.049141 5.902 69.069572 9.703 70.064842 100.0 77.03846 4.641 79.053909 45.457001 80.049126 8.294 81.06958 40.518002 82.064842 22.229 84.08046 91.991997 91.053871 25.528999 93.069572 40.867001 94.064766 10.803 95.048759 9.861 95.08506 9.078 96.08046 52.707001 97.088356 8.855 98.059708 32.319 98.096092 14.941 103.053963 4.415 105.069618 16.214001 106.064651 9.153 107.085159 12.418 108.08049 20.575001 109.100639 4.733 110.096191 29.346001 112.075386 35.292999 117.069832 6.17 119.085182 5.334 120.080513 45.523998 122.096237 33.249001 124.111717 15.87 131.085297 5.801 132.080566 7.262 134.096161 32.891998 136.075333 6.617 136.111877 40.894001 138.091522 4.999 138.127441 12.633 146.096252 5.426 148.075577 24.344 148.111877 30.98 149.119934 5.115 150.0914 10.903 150.127609 48.393002 152.143265 47.269001 158.095947 6.313 160.111237 5.031 162.091309 12.515 162.127518 13.396 164.107224 4.504 173.523849 4.34 176.106857 14.24 176.143723 7.582 178.122864 7.885 180.138306 10.595 190.122559 8.458 204.139862 5.24 247.18071 5.703 249.196426 74.952003 END IONS BEGIN IONS TITLE=CCMSLIB00010139918 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010139918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139918 SCANS=10194 61.010548 28.906 62.018288 21.471001 67.054138 23.922001 76.927788 66.961998 78.923592 37.995998 79.021049 79.025002 79.054016 32.042999 81.069679 34.181 83.049088 37.005001 91.054024 68.356003 93.069633 29.018999 105.069771 40.956001 107.085411 27.089001 109.064705 65.391998 117.069611 19.511 119.085152 28.801001 129.070145 27.177 135.08046 34.719002 149.712692 20.872 149.720657 21.476999 150.951385 20.438999 172.953018 35.786999 173.524734 23.051001 174.949081 36.57 185.133316 20.434999 192.96019 30.759001 245.190308 34.466 252.958069 24.829 313.217316 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139919 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010139919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139919 SCANS=10195 61.010548 42.286999 62.018288 31.41 67.054138 34.995998 76.927788 97.960999 78.923592 55.585999 79.020996 78.004997 79.054016 46.876999 81.069679 50.005001 83.049088 54.136002 91.054024 100.0 93.069633 42.452999 105.069771 59.915001 107.08551 39.630001 109.064674 95.664001 117.069611 28.542999 119.085106 33.035 129.070145 39.757999 149.720657 31.42 END IONS BEGIN IONS TITLE=CCMSLIB00010139920 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010139920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139920 SCANS=10196 79.021065 100.0 107.085297 29.853001 109.064743 56.174999 119.085182 37.727001 135.080399 45.48 150.951385 26.774 172.952881 46.879002 174.949081 47.903999 185.133316 26.768 192.960785 32.787998 245.190247 45.148998 313.216492 29.951 END IONS BEGIN IONS TITLE=CCMSLIB00010139921 PEPMASS=313.216 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=MCE-DRUG NAME=Levonorgestrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 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=3 SPECTRUMID=CCMSLIB00010139921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139921 SCANS=10197 79.021072 79.025002 135.080536 28.52 149.712692 20.872 172.953232 21.190001 173.524734 23.051001 192.959702 30.759001 245.190399 27.514 252.958069 24.829 313.217499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139922 PEPMASS=376.05 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=MCE-DRUG NAME=TK216 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 INCHI=InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24) INCHIAUX=ZWHNLSHDLKIXOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139922 SCANS=10198 41.038677 0.614 50.015186 0.262 51.023003 1.434 62.015137 0.264 63.022964 7.749 65.038612 14.849 75.02298 1.239 77.038574 0.427 78.04644 0.633 87.022972 0.649 89.038612 13.511 91.054245 55.066002 91.056808 0.81 95.04921 0.406 102.046432 2.693 107.049232 0.446 114.046532 0.308 115.045052 0.465 115.049431 0.367 115.054283 69.655998 115.057297 0.945 115.058945 0.54 116.062103 5.724 117.069954 2.576 133.064774 0.238 135.080536 9.392 145.064911 100.0 145.071793 0.443 145.075989 8.42 149.715744 0.59 149.720352 0.472 149.722672 0.662 161.096481 0.8 END IONS BEGIN IONS TITLE=CCMSLIB00010139923 PEPMASS=376.05 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=MCE-DRUG NAME=TK216 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 INCHI=InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24) INCHIAUX=ZWHNLSHDLKIXOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139923 SCANS=10199 91.054085 9.72 115.045052 0.855 115.054153 23.76 116.061882 1.317 117.069862 1.313 135.080444 6.422 145.06485 100.0 145.075775 3.746 149.720352 0.867 149.722672 1.217 161.096481 1.47 END IONS BEGIN IONS TITLE=CCMSLIB00010139924 PEPMASS=376.05 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=MCE-DRUG NAME=TK216 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 INCHI=InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24) INCHIAUX=ZWHNLSHDLKIXOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139924 SCANS=10200 91.054085 25.839001 115.045052 2.272 115.054153 63.165001 116.061882 3.501 117.069862 3.491 135.080444 17.072001 145.064835 100.0 145.076248 9.958 149.720352 2.304 END IONS BEGIN IONS TITLE=CCMSLIB00010139925 PEPMASS=376.05 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=MCE-DRUG NAME=TK216 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 INCHI=InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24) INCHIAUX=ZWHNLSHDLKIXOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139925 SCANS=10201 115.054123 1.684 145.06485 100.0 145.07518 1.834 161.096527 1.132 END IONS BEGIN IONS TITLE=CCMSLIB00010139926 PEPMASS=376.05 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=MCE-DRUG NAME=TK216 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 INCHI=InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24) INCHIAUX=ZWHNLSHDLKIXOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139926 SCANS=10202 145.06485 100.0 145.075256 1.536 149.722672 1.217 161.096436 1.47 END IONS BEGIN IONS TITLE=CCMSLIB00010139927 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EMETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139927 SCANS=10203 42.033951 0.594 51.02301 0.709 53.038647 0.387 53.476658 0.654 53.479828 0.927 55.054245 6.535 63.022942 0.458 65.038589 0.986 67.041656 0.537 67.054077 0.886 68.0495 0.454 70.065201 0.423 77.038582 2.863 78.046417 1.777 79.054245 3.794 80.049484 1.751 82.065109 5.77 83.085556 0.391 84.080727 1.09 87.022957 0.29 89.038559 0.385 90.04641 0.706 91.054237 7.385 92.062134 0.341 93.069878 0.886 94.065216 0.471 95.049164 3.619 95.085533 0.942 98.096626 0.529 102.046471 0.389 103.05423 2.481 104.049477 1.354 104.062088 1.197 105.033508 0.458 105.044777 0.715 105.057297 0.296 105.069893 3.269 107.049171 2.435 108.080795 0.4 109.064804 0.993 110.096024 0.532 115.054245 1.571 116.049477 0.315 116.062126 0.403 117.057281 0.284 117.069901 1.869 118.041336 0.554 118.06514 1.569 119.049187 2.57 119.073059 0.416 119.08522 0.882 120.056969 0.956 120.080849 0.532 121.064835 5.608 122.072708 0.863 128.06218 0.526 129.069885 0.667 130.06517 1.863 131.04921 1.198 131.072998 4.682 131.084488 0.555 132.044464 1.242 132.057129 0.51 132.080734 0.333 133.052292 1.28 133.06485 1.527 134.072723 1.805 135.044144 2.492 135.080505 1.27 136.07576 0.909 137.059814 0.422 139.054306 2.595 140.049591 1.053 141.069778 0.467 144.057022 0.41 145.064804 2.454 146.06015 1.845 146.072723 3.822 147.044113 0.27 147.067902 5.036 147.080521 1.889 148.075745 4.636 149.059769 4.774 149.096344 0.771 149.711197 1.0 149.714233 1.062 149.716492 1.316 150.067581 5.723 151.039017 0.416 151.075485 5.712 152.062119 0.504 152.083206 0.458 154.065186 0.721 156.080872 0.648 158.072403 0.661 158.096527 3.08 159.067978 1.131 159.080627 1.063 160.05191 0.304 160.075775 0.788 160.088486 5.632 161.059769 0.853 161.083664 3.336 162.067535 1.872 162.091476 6.504 163.054504 0.354 163.075485 0.654 163.09935 1.262 164.062225 0.324 164.070755 0.72 164.083405 3.868 165.070099 2.559 165.091217 40.278 166.065292 2.668 167.073151 2.989 168.081024 1.24 169.065033 0.33 169.088791 0.923 170.059998 0.289 170.096725 0.932 172.039185 0.292 172.076035 0.282 172.088242 0.559 172.112244 0.904 173.08374 0.916 173.521637 0.766 173.52417 1.193 173.526886 0.323 173.529785 0.93 174.055115 1.396 174.067902 1.86 174.0914 0.821 175.07576 1.695 175.099182 0.531 176.07077 7.702 176.083664 4.72 177.07872 3.883 177.0914 18.118999 178.099167 0.905 179.094284 1.396 179.107132 12.122 180.080933 0.29 183.068039 0.38 183.10466 0.289 184.075821 0.443 184.11235 1.279 185.083511 0.371 185.120087 9.796 186.091537 4.043 187.099136 0.297 188.070801 0.345 188.083298 1.903 188.106979 0.489 189.078522 0.275 189.091385 3.445 190.086472 9.752 191.073105 0.36 191.093552 2.71 191.106995 13.023 192.065628 0.27 192.102158 28.429001 193.088959 0.272 193.12262 1.382 194.096649 0.388 194.117905 24.656 195.080521 0.299 196.075882 0.709 197.08371 0.37 197.097229 0.792 198.091522 1.038 199.099564 0.489 200.070862 0.366 200.107208 1.12 201.078598 0.283 201.091339 3.948 201.114731 2.206 202.08638 0.559 202.122864 9.735 203.106979 3.554 204.102371 2.248 205.110092 11.759 206.118118 8.47 211.112762 0.733 212.071014 0.312 213.09288 0.602 213.115051 1.431 214.086578 7.855 214.123108 2.188 215.094467 0.954 215.10733 1.082 216.101761 1.718 217.110123 0.529 217.123444 0.873 218.118484 2.664 220.13382 5.86 226.13562 1.144 227.106934 0.566 228.102661 2.22 229.122009 0.529 230.11792 35.206001 230.154282 0.295 231.125732 9.556 240.139267 0.558 242.119141 1.814 242.155884 0.54 243.126297 1.411 244.133987 5.163 245.153839 1.18 246.112396 0.324 246.129944 0.269 246.134186 0.586 246.137146 0.418 246.149246 100.0 246.161102 0.574 246.163895 0.7 247.152832 0.282 254.117813 0.483 256.13385 2.669 257.14975 0.855 257.15387 3.537 258.149536 3.709 259.157379 0.73 270.149536 2.4 272.165405 8.47 274.180725 35.436001 284.165039 0.815 285.173767 0.532 286.181366 3.51 288.196899 1.589 298.182037 0.537 300.19635 1.931 436.251251 0.763 464.279785 2.267 481.306366 45.209 END IONS BEGIN IONS TITLE=CCMSLIB00010139928 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EMETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139928 SCANS=10204 53.476658 0.837 53.479828 1.187 55.054165 5.716 67.054077 1.134 79.054253 0.732 82.064857 1.541 84.080727 1.395 91.054016 1.519 93.069847 0.775 95.085533 1.205 98.096626 0.677 105.069733 2.3 110.096024 0.681 117.069885 1.962 119.08522 1.128 121.064781 3.328 130.065186 0.924 131.072968 2.622 131.084488 0.71 133.06485 1.954 134.0728 0.755 135.080505 1.625 145.064545 1.64 146.060516 0.671 146.072784 4.892 147.067871 6.446 147.080505 2.418 148.075653 1.664 149.059692 1.554 149.096344 0.987 149.711197 1.281 150.06752 7.325 151.0755 7.311 158.072357 0.846 159.080704 1.361 160.075607 0.87 160.088516 7.209 161.059525 1.05 161.083649 4.27 162.067459 2.396 162.091522 8.325 163.075516 0.765 163.099487 1.383 164.083466 4.951 165.091293 51.553001 172.088242 0.716 173.08374 1.172 173.522888 1.339 173.529785 1.19 174.067902 2.381 174.091354 1.051 175.075851 2.169 175.099182 0.679 176.070221 3.324 176.083878 6.041 177.091461 23.191 178.099213 1.158 179.107147 15.516 185.120056 0.884 188.083313 2.436 189.0914 4.409 190.086548 12.482 191.092361 2.556 191.107147 12.8 192.102249 29.000999 193.122726 1.769 194.118027 31.559 197.097229 1.013 201.09137 5.054 201.11319 0.84 202.123154 2.553 203.10701 4.549 204.102432 2.877 205.110153 15.051 206.118118 10.841 211.112762 0.938 213.09288 0.77 214.123184 2.801 215.10733 1.385 216.100266 0.673 217.123444 1.118 218.118484 3.41 220.13382 7.5 226.13562 1.464 227.106934 0.725 228.103912 1.473 229.122009 0.676 230.118271 10.704 231.126007 6.033 240.139267 0.715 242.119141 2.321 242.155884 0.691 243.126297 1.805 244.134018 6.608 245.153809 1.511 246.149475 100.0 256.133972 3.417 257.14975 1.094 257.15387 4.527 258.149658 4.747 259.157654 0.934 270.149536 3.072 272.165436 10.841 274.180939 35.624001 284.165039 1.043 285.173767 0.681 286.181366 4.493 288.196899 2.034 298.182037 0.688 300.19635 2.472 436.251251 0.977 464.279785 2.901 481.306366 57.863998 END IONS BEGIN IONS TITLE=CCMSLIB00010139929 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EMETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139929 SCANS=10205 55.054127 7.216 67.054077 1.432 79.054253 0.924 82.064857 1.945 84.080605 1.761 91.054016 1.918 93.069847 0.978 95.085381 1.383 105.069733 2.904 110.096024 0.86 117.069885 2.477 119.08522 1.424 121.064713 4.201 130.065186 1.166 131.072861 3.31 131.084488 0.896 133.06485 2.467 134.0728 0.954 135.080505 2.052 145.064545 2.071 146.060516 0.847 146.072754 6.176 147.067795 8.137 147.080505 3.052 148.075653 2.101 149.059692 1.962 149.096344 1.246 150.067505 9.247 151.075409 9.229 158.072357 1.068 159.080704 1.718 160.075607 1.098 160.088486 9.1 161.059525 1.326 161.083588 5.391 162.067459 3.025 162.091354 10.51 163.075516 0.965 163.099503 1.746 164.083374 6.25 165.091217 65.080002 172.088242 0.903 173.08374 1.48 174.067902 3.006 174.091354 1.327 175.075851 2.738 175.099182 0.858 176.070221 4.197 176.083862 7.626 177.091415 29.275999 178.099213 1.462 179.107071 12.944 185.120056 1.117 188.083267 3.075 189.091293 5.566 190.086517 15.757 191.092361 3.226 191.107208 8.848 192.102188 36.611 194.11795 12.36 197.097229 1.279 201.091324 6.38 201.11319 1.061 202.123154 3.223 203.106934 5.03 204.102341 3.632 205.110092 19.0 206.118088 11.186 211.112762 1.184 213.09288 0.973 214.123016 3.536 215.107285 1.749 216.100266 0.85 217.124588 0.842 218.118362 4.304 220.133698 3.351 226.135147 1.392 227.106934 0.915 228.103912 1.86 230.11824 13.513 231.126007 7.616 240.139267 0.902 242.119141 2.931 242.155884 0.872 243.126297 2.279 244.133881 8.342 245.154068 0.851 246.149506 100.0 256.134247 4.313 257.14975 1.381 258.149536 5.993 259.157654 1.179 270.149597 3.878 272.165588 12.098 274.181061 22.650999 284.164948 1.317 285.173767 0.86 286.181366 4.829 300.19632 1.125 436.253113 1.198 END IONS BEGIN IONS TITLE=CCMSLIB00010139930 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EMETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139930 SCANS=10206 53.476658 1.446 53.479828 2.051 149.711197 2.213 173.529785 2.057 246.149307 3.262 274.180786 3.625 464.28241 1.505 481.306396 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139931 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EMETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139931 SCANS=10207 55.05434 1.268 84.080925 0.841 95.08567 1.205 98.096626 0.677 121.065041 0.834 131.073334 0.764 146.072937 1.179 147.068085 2.022 150.067703 0.909 151.075638 4.612 160.088608 2.818 161.083832 1.673 162.091721 6.654 163.099457 0.747 164.08374 1.783 165.091431 31.455999 173.522888 1.339 176.083908 3.058 177.091522 21.110001 179.107208 15.516 188.083435 0.748 189.091553 3.397 190.0867 2.157 191.107117 12.8 192.102325 22.441999 193.122726 1.769 194.118057 31.559 201.091431 3.305 203.107071 4.549 204.102554 2.186 205.110321 5.295 206.118149 10.841 214.123535 1.283 215.107407 0.983 217.122772 1.118 218.118652 2.466 220.133865 7.5 226.135971 1.464 229.122009 0.676 230.118362 2.994 244.134232 4.488 245.153687 1.511 246.149445 100.0 256.133179 1.1 257.15387 4.527 258.149811 3.06 270.149445 1.447 272.165283 10.841 274.180908 35.624001 284.165131 0.879 286.181366 4.493 288.196899 2.034 298.182037 0.688 300.196381 2.472 436.249451 0.977 464.278992 2.901 481.306183 8.044 END IONS BEGIN IONS TITLE=CCMSLIB00010139932 PEPMASS=220.048 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=MCE-DRUG NAME=Ornidazole Levo- [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl INCHI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 INCHIAUX=IPWKIXLWTCNBKN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139932 SCANS=10208 40.018246 0.405 41.026073 6.583 42.033882 41.028999 43.017864 5.936 43.029198 0.09 54.033855 0.426 56.03685 6.505 57.020882 0.694 57.033375 5.286 60.044399 2.149 62.999447 0.605 67.029167 0.081 69.044678 0.85 74.999649 0.185 75.043869 1.009 81.044662 0.923 82.048065 0.099 82.05246 66.982002 82.054703 0.77 82.057655 0.858 82.06105 0.688 82.063591 0.4 83.060234 0.401 93.009956 4.984 95.060387 0.242 96.067856 0.343 97.039642 0.643 98.047417 2.842 111.042648 4.426 128.033234 0.274 128.039795 0.492 128.045334 100.0 128.047592 1.631 128.051041 0.831 128.054749 1.33 128.057632 0.09 128.062332 1.118 128.0672 0.743 128.074081 0.365 220.048737 39.712002 220.09877 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010139933 PEPMASS=220.048 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=MCE-DRUG NAME=Ornidazole Levo- [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl INCHI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 INCHIAUX=IPWKIXLWTCNBKN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139933 SCANS=10209 41.025959 0.985 42.033772 9.472 42.035854 0.239 43.017769 5.374 56.036747 6.344 57.020802 0.765 57.033314 5.821 60.044231 0.264 62.999447 0.666 69.044586 0.416 74.999649 0.203 75.043808 1.111 81.044502 0.294 82.052338 47.868 82.057724 0.945 82.06105 0.758 82.063591 0.44 83.060181 0.442 93.00988 5.489 95.060387 0.267 96.067856 0.378 97.039536 0.183 98.047241 1.663 111.042534 4.874 128.033234 0.302 128.045197 100.0 128.05481 1.464 128.062332 1.231 128.0672 0.818 128.074081 0.402 220.048737 43.731998 220.09877 0.366 END IONS BEGIN IONS TITLE=CCMSLIB00010139934 PEPMASS=220.048 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=MCE-DRUG NAME=Ornidazole Levo- [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl INCHI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 INCHIAUX=IPWKIXLWTCNBKN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139934 SCANS=10210 41.025959 2.059 42.033775 19.789 42.035854 0.5 42.036839 0.395 43.01778 11.226 56.036774 13.254 57.020802 1.597 57.03336 12.161 60.044231 0.551 62.999451 1.391 69.044586 0.868 74.999649 0.425 75.0439 2.083 81.044502 0.614 82.052353 100.0 82.057724 1.974 82.061134 1.583 82.063591 0.92 83.060181 0.923 93.009964 1.401 95.060387 0.557 96.067856 0.79 97.039536 0.383 98.047272 3.475 111.042595 10.182 128.045334 26.32 128.054214 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010139935 PEPMASS=220.048 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=MCE-DRUG NAME=Ornidazole Levo- [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl INCHI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 INCHIAUX=IPWKIXLWTCNBKN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139935 SCANS=10211 42.033733 1.087 43.017719 1.138 56.036701 3.515 57.020794 0.185 57.033279 5.708 62.999439 0.311 75.043762 1.111 82.052254 9.559 82.060699 0.184 93.00988 5.489 98.047173 1.055 111.042374 1.428 128.033218 0.302 128.045197 100.0 128.054855 1.464 128.062363 1.231 128.067047 0.818 128.074188 0.402 220.048767 7.501 END IONS BEGIN IONS TITLE=CCMSLIB00010139936 PEPMASS=220.048 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=MCE-DRUG NAME=Ornidazole Levo- [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl INCHI=InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 INCHIAUX=IPWKIXLWTCNBKN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139936 SCANS=10212 42.033817 0.381 43.017708 0.237 56.036728 0.984 57.033276 2.458 75.043716 0.411 82.052338 2.025 93.009865 4.7 98.047279 0.376 111.042358 0.366 128.033249 0.315 128.045181 100.0 128.05484 1.424 128.062302 1.117 128.067383 0.805 128.073975 0.394 220.048737 48.110001 220.09877 0.403 END IONS BEGIN IONS TITLE=CCMSLIB00010139937 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139937 SCANS=10213 41.026104 0.268 41.038624 0.655 42.033916 1.643 50.015167 0.477 51.022987 3.011 52.030846 0.227 53.002277 0.055 53.038662 0.499 54.010059 0.095 54.033924 0.18 54.046432 0.061 55.017895 0.08 57.069805 7.034 57.073715 0.211 62.015118 0.547 63.022942 4.05 64.030785 0.299 65.038589 26.011999 65.041206 0.13 66.046432 0.253 67.041679 0.237 74.015129 0.099 75.022964 1.585 76.030815 0.325 77.038605 1.214 78.033852 0.314 78.046455 0.966 79.041702 0.222 80.04953 0.488 81.033661 0.035 89.038597 2.764 90.04644 2.513 91.042259 0.098 91.048378 0.037 91.04985 0.104 91.054237 61.403 91.056862 1.083 91.059883 0.148 91.064095 0.112 92.04953 0.253 92.062096 2.831 93.057365 0.794 95.049187 3.573 96.044441 0.532 98.99968 0.083 101.038635 0.439 102.046448 3.447 103.054321 0.073 104.049522 9.308 104.053154 0.098 105.044785 0.451 107.049164 0.039 109.064888 0.277 110.060181 0.062 116.049568 0.199 117.052437 0.061 117.057381 11.324 117.059464 0.101 117.061165 0.136 118.041786 0.04 118.04525 0.094 118.056854 0.076 118.059959 0.36 118.063019 0.068 118.06517 68.068001 118.067703 0.96 118.070328 0.59 118.073242 0.33 118.076042 0.07 118.084793 0.041 119.049278 1.117 119.052765 0.147 119.060745 0.101 119.067856 0.387 119.070534 0.036 119.072998 66.208 119.076805 0.651 119.079453 0.194 119.082413 0.069 119.088524 0.251 119.092941 0.208 122.060181 0.038 125.01535 0.602 127.031029 0.121 129.044815 0.936 137.015396 1.2 139.005936 0.036 149.713287 0.04 149.715668 0.131 149.718231 0.079 153.034271 0.048 154.012146 0.349 154.018463 0.31 154.024155 0.044 154.030197 0.083 154.032318 0.292 154.03447 0.643 154.041885 100.0 154.049255 0.754 154.051437 0.174 154.053513 0.142 154.057648 0.058 154.064819 0.358 154.071487 0.444 154.080063 0.217 172.052643 9.192 173.523743 0.08 210.104843 0.399 228.115463 9.263 END IONS BEGIN IONS TITLE=CCMSLIB00010139938 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139938 SCANS=10214 41.038532 1.02 42.033772 0.426 57.069805 10.954 57.073715 0.329 91.054123 12.603 91.060745 0.168 91.064217 0.175 92.061905 0.276 102.046326 0.648 104.049431 0.297 109.06485 0.195 117.057297 2.013 118.04525 0.147 118.065102 28.033001 118.072952 0.513 119.052765 0.229 119.072968 39.977001 119.088585 0.391 119.092941 0.324 127.031021 0.148 137.015411 0.893 154.012146 0.543 154.018463 0.482 154.041901 100.0 154.064941 0.557 154.071487 0.692 154.080063 0.337 172.052643 14.315 173.523117 0.125 210.104843 0.622 228.115463 14.425 END IONS BEGIN IONS TITLE=CCMSLIB00010139939 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139939 SCANS=10215 41.038528 2.551 42.033772 1.065 57.069763 27.4 57.073013 0.823 91.054123 31.525 91.060745 0.42 91.064217 0.437 92.061905 0.69 102.046326 1.62 104.049431 0.744 109.06485 0.488 117.057297 5.036 118.04525 0.367 118.065102 70.121002 118.072952 1.284 119.052765 0.573 119.072968 100.0 119.088585 0.978 119.092941 0.811 127.031021 0.369 137.015411 2.235 154.042007 30.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010139940 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139940 SCANS=10216 41.038551 0.24 57.06979 9.623 57.074909 0.194 91.054268 0.4 118.065056 6.705 119.072929 3.837 154.01207 0.543 154.018402 0.482 154.041855 100.0 154.06485 0.557 154.071442 0.692 154.080032 0.337 172.052628 3.488 228.115692 1.294 END IONS BEGIN IONS TITLE=CCMSLIB00010139941 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139941 SCANS=10217 57.069954 5.527 118.065308 1.1 119.073219 0.534 154.012238 0.585 154.018524 0.607 154.041931 100.0 154.065094 0.437 154.071548 0.63 154.080109 0.333 172.052643 18.948999 173.523117 0.165 210.104843 0.823 228.115448 19.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010139942 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139942 SCANS=10218 41.038528 2.551 42.033772 1.065 57.069763 27.4 57.073013 0.823 57.074703 0.52 91.054123 31.525 91.060745 0.42 91.064217 0.437 92.061905 0.69 102.046326 1.62 104.049431 0.744 109.06485 0.488 117.057297 5.036 118.04525 0.367 118.065109 70.121002 118.072952 1.284 119.052765 0.573 119.072975 100.0 119.088585 0.978 119.092941 0.811 127.031021 0.369 137.015411 2.235 154.042023 30.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010139943 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139943 SCANS=10219 41.038551 0.24 57.069794 9.623 57.072975 0.186 57.074909 0.194 91.054268 0.4 118.065063 6.705 119.072945 3.837 154.01207 0.543 154.018402 0.482 154.041855 100.0 154.06485 0.557 154.071442 0.692 154.080032 0.337 172.052628 3.488 228.115692 1.294 END IONS BEGIN IONS TITLE=CCMSLIB00010139944 PEPMASS=228.115 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=MCE-DRUG NAME=tulobuterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139944 SCANS=10220 57.069973 5.527 118.065308 1.1 119.073219 0.534 154.012238 0.585 154.018524 0.607 154.041931 100.0 154.065094 0.437 154.071548 0.63 154.080109 0.333 172.052643 18.948999 173.523117 0.165 210.104843 0.823 228.115417 19.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010139945 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139945 SCANS=10221 41.038635 0.284 42.033867 2.142 43.054291 0.181 44.979397 0.53 45.974651 0.057 47.990326 0.138 48.020634 0.089 50.01516 1.045 51.022987 2.304 53.002251 2.505 54.033848 0.526 55.029079 0.075 56.049511 0.165 57.013535 0.154 58.995029 0.102 59.029198 0.977 61.00737 0.052 62.005859 0.492 63.022923 0.089 65.038589 8.288 65.040611 0.097 66.010025 0.052 66.03389 0.062 68.005669 0.175 68.024323 0.217 68.0494 0.35 69.013504 3.367 69.974648 0.074 70.028732 0.531 70.065063 14.803 70.069199 0.217 70.071831 0.198 70.994965 0.138 71.02916 1.117 71.990219 1.668 73.007973 0.072 74.005852 0.61 74.012589 0.102 74.015091 22.098 74.017494 0.188 74.01963 0.051 75.018196 0.064 75.022926 77.864998 75.025391 0.777 75.028435 0.073 77.013489 0.052 79.01786 0.375 81.044685 0.057 83.029137 0.139 83.990196 0.051 84.03701 0.118 85.044807 0.49 91.054245 0.061 93.013527 0.076 93.033516 2.848 93.044739 0.096 95.02919 7.964 95.031998 0.086 95.03521 0.942 95.04921 0.066 96.036972 0.077 98.005859 1.091 99.024132 0.186 101.016754 0.055 103.054245 0.109 109.04483 0.07 109.050888 0.055 111.001167 0.057 111.044075 1.361 112.031914 0.146 113.02861 0.057 113.030739 0.115 113.034546 0.15 113.039742 52.509998 113.043236 0.461 113.045654 0.137 113.049438 0.116 115.044022 0.106 119.035316 0.056 119.04924 0.097 120.042999 0.081 121.039711 0.112 121.044785 0.343 121.048424 0.052 121.050865 1.231 122.040154 0.074 123.002762 0.334 123.011253 0.057 123.018898 0.405 123.024124 100.0 123.026459 1.761 123.02948 0.827 123.032623 0.066 123.035149 39.249001 123.03746 0.174 123.040878 0.543 123.045197 0.638 123.051262 0.227 123.057892 0.202 123.060356 0.181 124.03241 0.203 125.016792 0.874 125.045822 0.113 126.012062 1.27 127.007301 0.084 128.027786 0.055 129.044846 0.085 133.0448 0.063 146.040115 0.129 147.060486 0.194 148.055969 0.595 148.061783 2.705 149.039795 0.508 149.694931 0.063 149.698761 0.063 149.70253 0.105 149.706635 0.152 149.711044 0.167 149.715576 0.298 149.718765 0.212 149.722931 0.205 149.727249 0.138 149.731369 0.101 149.735077 0.056 149.738907 0.055 151.055298 0.068 153.022995 1.754 164.050629 0.474 166.043579 1.911 166.066437 9.541 168.03392 0.105 173.516861 0.111 173.519684 0.122 173.523102 0.158 173.525787 0.132 173.527542 0.145 180.034073 0.44 192.068893 0.093 192.071823 0.267 192.082062 38.540001 192.090302 0.113 192.092438 0.246 192.095184 0.09 194.049728 4.646 220.065353 0.058 221.060791 4.096 243.068939 0.147 286.110901 1.189 290.052429 0.14 302.119537 0.117 316.067383 0.313 359.108246 21.921 359.212219 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010139946 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139946 SCANS=10222 41.038635 0.431 42.03384 3.253 43.054291 0.274 44.979347 0.43 51.022881 0.248 54.033775 0.372 62.005836 0.747 68.049393 0.531 70.065063 22.483 70.069199 0.329 70.071831 0.301 71.99015 0.825 74.005768 0.657 75.022842 0.537 93.033501 0.32 95.029366 0.748 98.005798 1.543 111.043686 0.292 113.030739 0.174 113.039627 6.563 113.049225 0.176 121.050835 0.324 123.002762 0.507 123.024078 100.0 123.034218 8.624 123.041039 0.825 123.045067 0.969 123.051262 0.344 123.057892 0.306 125.016808 1.309 126.01207 1.928 148.056366 0.568 149.039871 0.556 153.023071 1.591 164.050522 0.534 166.04361 2.903 166.066574 5.831 173.516861 0.169 173.519684 0.186 173.523346 0.233 173.527954 0.22 180.034332 0.303 192.08223 19.906 194.049789 2.811 221.061096 3.247 243.068939 0.223 286.110901 1.806 290.052429 0.212 302.119537 0.178 316.067383 0.475 359.108246 33.296001 359.212219 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010139947 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139947 SCANS=10223 41.038559 0.431 42.033783 3.253 43.054203 0.269 44.979298 0.43 51.022881 0.248 54.033775 0.372 62.005756 0.747 68.049278 0.494 70.064926 15.679 70.069511 0.284 70.071831 0.301 71.990051 0.825 74.005722 0.657 75.022842 0.537 93.033501 0.32 95.029198 0.748 98.005714 1.543 111.043686 0.292 113.030739 0.174 113.039566 6.563 113.049225 0.176 121.050835 0.324 123.002655 0.413 123.023972 100.0 123.034454 8.624 123.040565 0.825 123.044922 0.969 123.051262 0.344 123.057274 0.306 125.016701 0.915 126.011925 1.928 148.056473 0.568 149.03981 0.556 153.02298 1.591 164.050369 0.534 166.043228 0.586 166.066391 1.925 173.516861 0.169 173.519684 0.186 180.034332 0.303 192.082108 10.16 194.049698 0.886 221.060944 3.247 243.068939 0.223 286.110779 0.353 END IONS BEGIN IONS TITLE=CCMSLIB00010139948 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139948 SCANS=10224 70.065102 11.281 123.024063 34.952 166.043198 1.432 166.066376 5.177 173.523346 0.7 173.528839 0.573 192.082001 11.565 194.049545 4.819 286.11087 0.738 359.108215 100.0 359.212219 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010139949 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139949 SCANS=10225 41.038719 0.426 42.033936 2.253 43.054379 0.305 44.979477 0.194 62.005939 0.629 68.049492 0.592 70.065147 25.034 70.068924 0.367 71.990311 0.544 74.005882 0.309 95.0298 0.32 98.006012 0.692 113.039894 1.611 123.002853 0.565 123.0242 100.0 123.033379 2.7 123.042366 0.324 123.045288 0.682 123.058609 0.297 125.016884 1.457 126.012276 1.459 148.056244 0.516 149.040024 0.279 153.023254 0.811 164.050766 0.399 166.043747 3.232 166.066681 6.493 173.527176 0.245 192.082352 22.164 194.049973 3.13 221.061295 2.618 286.110931 2.011 290.052429 0.236 302.119537 0.198 316.067383 0.529 359.109192 1.082 END IONS BEGIN IONS TITLE=CCMSLIB00010139950 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139950 SCANS=10226 41.038559 0.431 42.033783 3.253 43.054203 0.269 44.979298 0.43 51.022881 0.248 54.033775 0.372 62.005756 0.747 68.049278 0.494 70.064926 15.679 70.069511 0.284 70.071831 0.301 71.990051 0.825 74.005722 0.657 75.022842 0.537 93.033501 0.32 95.029198 0.748 98.005714 1.543 111.043686 0.292 113.030739 0.174 113.039566 6.563 113.049225 0.176 121.050835 0.324 123.002655 0.413 123.023972 100.0 123.034447 8.624 123.040565 0.825 123.044922 0.969 123.051262 0.344 123.057274 0.306 125.016701 0.915 126.011925 1.928 148.056473 0.568 149.03981 0.556 153.02298 1.591 164.050369 0.534 166.043228 0.586 166.066391 1.925 173.516861 0.169 180.034332 0.303 192.082108 10.16 194.049698 0.886 221.060944 3.247 243.068939 0.223 286.110779 0.353 END IONS BEGIN IONS TITLE=CCMSLIB00010139951 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139951 SCANS=10227 70.065094 11.281 123.024063 34.952 166.043198 1.432 166.066376 5.177 173.528839 0.573 192.082001 11.565 194.049545 4.819 286.11087 0.738 359.108185 100.0 359.212219 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010139952 PEPMASS=359.108 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=MCE-DRUG NAME=Fezolinetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1 INCHIAUX=PPSNFPASKFYPMN-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139952 SCANS=10228 41.038719 0.426 42.033936 2.253 43.054379 0.305 44.979477 0.194 62.005939 0.629 68.049492 0.592 70.065155 25.034 70.068924 0.367 71.990311 0.544 74.005882 0.309 95.0298 0.32 98.006012 0.692 113.039894 1.611 123.002853 0.565 123.024208 100.0 123.033379 2.7 123.042366 0.324 123.045288 0.682 123.058609 0.297 125.016884 1.457 126.012276 1.459 148.056244 0.516 149.040024 0.279 153.023254 0.811 164.050766 0.399 166.043747 3.232 166.066711 6.493 173.527283 0.233 192.082352 22.164 194.049973 3.13 221.061295 2.618 286.110931 2.011 290.052429 0.236 302.119537 0.198 316.067383 0.529 359.109192 1.082 END IONS BEGIN IONS TITLE=CCMSLIB00010139953 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139953 SCANS=10229 42.033817 2.086 43.041679 1.816 50.015163 1.057 51.022976 3.197 56.049423 4.507 58.065022 100.0 58.068558 2.364 63.02293 4.862 65.038567 6.693 74.015083 1.873 75.022911 1.295 76.030716 1.033 77.038551 7.458 78.04641 2.628 79.054214 1.078 86.015076 0.606 87.022896 2.786 89.038551 8.98 91.054214 21.389 95.049126 7.517 98.015091 1.561 99.022949 0.503 100.030716 0.604 101.038574 0.546 102.046387 5.562 103.054176 0.927 105.044754 1.168 105.069847 1.18 107.049149 3.924 110.015167 0.561 111.022926 1.006 113.038696 0.587 115.054237 31.292 115.056656 0.661 116.062073 2.739 117.069908 11.562 119.049164 1.137 121.007317 0.487 122.015091 1.781 123.022919 0.699 126.046425 5.53 127.054268 10.458 128.062057 46.063 129.044708 0.826 129.06987 50.630001 129.072128 0.718 137.03862 0.625 139.054306 2.204 144.057083 3.822 145.06485 61.695 149.716156 2.21 149.718613 0.481 150.046494 5.04 151.054352 1.251 152.062088 11.255 152.107025 5.463 153.069855 0.932 155.060425 8.466 162.046463 0.609 165.069962 1.453 173.51709 1.044 173.520584 1.362 173.523972 1.501 173.526962 1.304 173.529007 1.362 194.072815 1.905 207.080811 1.389 208.088608 1.062 223.075577 0.624 223.112076 9.367 374.212585 12.202 END IONS BEGIN IONS TITLE=CCMSLIB00010139954 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139954 SCANS=10230 42.033783 2.086 43.041641 1.816 56.049385 4.507 58.064991 100.0 58.068558 2.364 91.054062 2.447 107.049133 2.325 129.069931 3.789 145.065018 3.079 152.10701 3.589 173.51709 1.044 173.520584 1.362 173.523331 1.501 173.526962 1.304 173.529007 1.362 194.073013 1.413 207.080856 1.389 223.112167 4.438 374.212585 12.202 END IONS BEGIN IONS TITLE=CCMSLIB00010139955 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139955 SCANS=10231 42.033783 2.848 43.041641 2.48 56.049366 6.154 58.064995 100.0 58.068359 2.42 91.05407 3.341 107.049149 3.174 129.069916 5.174 145.065002 4.204 173.523331 2.049 173.526962 1.781 194.073013 1.93 207.080856 1.897 END IONS BEGIN IONS TITLE=CCMSLIB00010139956 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139956 SCANS=10232 56.049454 1.255 58.06501 100.0 58.068359 2.364 91.054047 1.238 107.04911 0.959 129.069946 3.433 145.065033 3.016 152.107193 3.589 173.51709 1.044 173.520584 1.362 223.112106 4.438 374.212921 1.232 END IONS BEGIN IONS TITLE=CCMSLIB00010139957 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139957 SCANS=10233 58.064953 100.0 58.069134 2.409 152.106827 5.915 173.529007 2.307 223.112228 7.425 374.212555 20.674 END IONS BEGIN IONS TITLE=CCMSLIB00010139958 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139958 SCANS=10234 56.049274 7.601 58.06496 100.0 173.523331 9.386 END IONS BEGIN IONS TITLE=CCMSLIB00010139959 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139959 SCANS=10235 58.06498 100.0 129.070068 4.982 152.107407 4.782 173.51709 5.007 223.111877 5.688 END IONS BEGIN IONS TITLE=CCMSLIB00010139960 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139960 SCANS=10236 58.06498 100.0 58.068367 2.409 58.070061 1.92 152.106827 5.915 173.529007 2.307 223.112534 7.425 374.212585 20.674 END IONS BEGIN IONS TITLE=CCMSLIB00010139971 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139971 SCANS=10247 44.049545 57.765999 55.054218 42.526001 67.054153 15.189 69.069794 5.981 70.028702 5.576 76.030785 2.393 78.046356 2.916 79.054146 11.01 81.069756 28.509001 83.085411 9.094 85.064613 5.473 91.054176 20.405001 93.069778 28.156 95.049171 2.733 95.085419 30.643 102.046371 3.133 103.054001 2.318 105.069832 23.438999 107.085449 33.337002 108.011383 30.664 109.101044 15.721 117.069824 7.147 119.08548 27.764999 121.101097 23.115 126.021912 100.0 127.054298 2.784 128.062073 16.665001 129.069672 2.18 131.085602 8.248 133.101151 29.443001 135.116852 17.353001 145.101166 20.67 147.116928 23.143 149.132507 14.104 149.715164 9.47 149.717575 5.872 154.078003 4.808 157.100784 5.802 159.116821 21.072001 161.132584 17.139 163.112015 4.828 163.148773 4.954 173.133102 11.089 173.521652 8.522 173.523254 9.272 173.526886 7.677 173.53093 6.175 175.111969 4.432 175.148392 30.152 177.127869 9.314 178.077774 2.339 185.133102 5.235 187.148315 7.158 189.164001 14.561 199.148804 7.913 201.163956 67.621002 203.179367 5.043 208.064087 42.597 211.148911 5.234 213.165237 6.028 215.143372 3.091 215.179733 49.231998 229.158966 4.639 229.196609 4.738 230.113373 6.352 243.211823 6.14 262.112213 6.385 288.127258 8.342 302.143066 5.617 321.258942 12.758 339.269379 14.553 464.284454 54.974998 END IONS BEGIN IONS TITLE=CCMSLIB00010139972 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139972 SCANS=10248 55.054123 13.487 67.054092 15.189 69.069794 5.981 79.054047 11.01 81.06971 28.509001 83.085358 9.094 85.064613 5.473 91.054138 15.228 93.06974 28.156 95.085365 30.643 105.069809 23.438999 107.085449 33.337002 108.011383 9.904 109.101044 15.721 119.085503 27.764999 121.101097 23.115 126.021904 100.0 131.085739 8.248 133.101166 29.443001 135.116852 17.353001 145.101181 20.67 147.116943 23.143 149.132507 14.104 154.078003 4.808 157.100784 5.802 159.116867 21.072001 161.132584 17.139 163.112015 4.828 163.148773 4.954 173.133102 11.089 173.521652 8.522 173.527267 7.677 173.53093 6.175 175.111923 4.432 175.148453 21.339001 177.127869 9.314 185.133102 5.235 187.148407 7.158 189.164001 14.561 199.148804 7.913 201.164139 33.712002 203.179367 5.043 208.064224 34.75 211.148911 5.234 213.165237 6.028 215.180099 25.011999 229.158966 4.639 229.196609 4.738 230.113373 6.352 243.211823 6.14 262.112213 6.385 288.127258 8.342 302.143066 5.617 321.258942 12.758 339.269379 14.553 464.284454 54.974998 END IONS BEGIN IONS TITLE=CCMSLIB00010139973 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139973 SCANS=10249 55.054123 13.487 67.054092 15.189 69.069794 5.981 79.054047 11.01 81.06971 28.509001 83.085358 9.094 85.064613 5.473 91.054138 15.228 93.06974 28.156 95.085365 30.643 105.069809 23.438999 107.085449 33.337002 108.011383 9.904 109.101044 15.721 119.085503 27.764999 121.101089 23.115 126.021904 100.0 131.085739 8.248 133.101166 29.443001 135.116791 17.353001 145.101181 20.67 147.116913 23.143 149.132568 14.104 154.078003 4.808 157.100784 5.802 159.116867 21.072001 161.132706 15.973 163.112015 4.828 163.148758 4.736 173.133102 11.089 173.53093 6.175 175.111923 4.432 175.148453 10.151 177.127945 9.314 185.133102 5.235 187.148407 7.158 199.148804 7.913 201.164337 22.681 208.063904 9.396 211.149216 5.234 213.165237 6.028 215.180267 9.256 END IONS BEGIN IONS TITLE=CCMSLIB00010139974 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139974 SCANS=10250 121.101135 9.118 126.021912 100.0 135.116989 12.706 147.117035 14.696 149.132416 17.888 161.132507 27.422001 163.148788 7.927 173.521652 13.635 175.148392 34.143002 177.127762 9.751 189.164032 23.298 201.164139 53.938999 203.179367 8.069 208.064423 55.599998 211.148575 7.955 215.180206 40.02 229.158966 7.423 229.196609 7.581 243.211823 9.824 262.112213 10.215 288.12735 13.347 302.143066 8.987 321.259277 20.413 339.26947 23.285 464.284424 19.018999 END IONS BEGIN IONS TITLE=CCMSLIB00010139975 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139975 SCANS=10251 126.021896 35.042 161.132538 14.866 173.527267 13.964 175.148636 13.023 189.163925 10.885 201.163803 22.389999 208.063934 23.632 215.179367 11.257 230.113373 11.554 288.127075 8.957 321.258087 8.86 339.269287 23.936001 464.284454 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139976 PEPMASS=205.097 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=MCE-DRUG NAME=D-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139976 SCANS=10252 41.038651 0.384 43.017937 0.1 46.995064 0.099 47.018257 0.118 50.015156 0.166 51.022968 1.029 53.002232 0.22 53.038692 0.054 54.033882 0.061 55.017876 0.106 57.934811 0.19 62.015091 0.171 62.018471 0.215 62.989899 0.117 63.022915 1.234 64.030754 0.174 65.03598 0.048 65.038567 15.655 65.041183 0.058 66.033844 0.107 67.041687 0.101 74.015068 0.126 74.023544 0.775 75.022881 0.093 76.030754 0.111 77.038567 0.867 78.013382 0.149 78.033852 0.133 78.046356 0.072 79.021194 0.093 79.041618 0.05 79.054138 0.153 87.022942 0.053 89.038559 2.627 90.046394 2.279 91.050201 0.195 91.054207 45.604 91.05677 0.546 91.059792 0.148 93.057243 0.172 95.049149 0.791 96.044395 0.124 102.046417 0.136 103.054192 0.593 104.049484 0.265 105.044708 0.155 105.069855 0.328 106.065132 0.062 109.064804 0.216 113.038559 0.096 114.046494 0.123 115.049538 0.162 115.054245 28.055 115.056595 0.545 115.059082 0.235 115.062119 0.122 116.049477 1.374 116.062073 4.385 116.064178 0.073 117.057312 14.296 117.059464 0.233 117.062126 0.094 117.06498 0.043 117.069878 5.968 117.072914 0.083 118.051743 0.05 118.057671 0.055 118.060005 0.473 118.065102 83.587997 118.06765 1.092 118.069984 0.481 118.072723 0.578 118.07711 0.07 118.080406 0.318 118.084419 0.263 118.090569 0.116 119.049171 0.083 124.991592 0.047 126.046379 0.404 127.05423 0.904 128.04953 0.803 128.062103 0.212 129.044724 0.077 129.057373 0.258 130.065155 3.314 131.068497 0.032 131.072815 0.201 132.044495 0.16 132.08078 4.911 133.064819 0.108 134.06012 0.277 140.049561 0.515 141.057373 0.6 142.058746 0.056 142.065216 8.366 142.078247 0.105 143.049408 0.046 143.066467 0.145 143.073044 21.795 143.078964 0.16 143.083115 0.1 144.044495 0.89 144.074173 0.118 144.080826 18.497999 144.086655 0.135 144.089478 0.054 145.064865 1.763 145.987976 0.125 146.033356 0.064 146.045395 0.068 146.049057 0.079 146.053162 0.699 146.060059 100.0 146.062637 1.396 146.06575 0.798 146.069199 0.311 146.073044 0.134 146.07843 0.052 146.087601 0.171 146.090073 0.05 149.714188 0.127 149.716751 0.173 153.959351 0.077 154.993561 0.145 155.060394 0.723 157.075974 0.052 158.083862 0.113 159.091736 6.001 160.07579 0.964 170.060257 5.329 173.522736 0.073 173.525299 0.073 188.008636 0.075 188.030701 0.4 188.039963 0.301 188.054672 0.065 188.058105 0.105 188.06073 0.427 188.070801 62.178001 188.07869 0.303 188.08078 0.29 188.08371 0.136 188.086395 0.09 188.08963 0.049 188.102478 0.283 188.110703 0.361 188.122086 0.181 205.097504 1.62 END IONS BEGIN IONS TITLE=CCMSLIB00010139977 PEPMASS=205.097 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=MCE-DRUG NAME=D-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139977 SCANS=10253 46.995079 0.159 47.016335 0.16 47.018745 0.163 62.018463 0.346 74.023544 1.247 91.054085 11.508 95.04911 0.317 103.05407 0.609 105.069885 0.528 115.054146 12.758 115.062119 0.197 116.049385 0.486 116.062012 1.05 117.057274 7.523 117.06974 3.664 118.065018 53.842999 118.073151 0.93 118.080276 0.512 118.084419 0.423 118.090569 0.186 127.0541 0.5 128.049545 0.461 130.06517 5.331 131.072678 0.324 132.080811 6.669 133.064789 0.174 134.059998 0.245 140.049728 0.327 142.065231 5.617 142.078247 0.17 143.073044 13.506 143.083115 0.161 144.044479 0.365 144.080887 7.609 145.064911 1.297 145.987976 0.201 146.033356 0.103 146.06015 44.365002 146.087601 0.275 149.717468 0.199 154.993561 0.234 155.060333 0.635 158.083878 0.182 159.091843 5.605 160.075821 0.647 170.060303 2.354 188.008636 0.121 188.030701 0.644 188.039963 0.483 188.070831 100.0 188.102478 0.455 188.110703 0.581 188.122086 0.291 205.097504 2.606 END IONS BEGIN IONS TITLE=CCMSLIB00010139978 PEPMASS=205.097 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=MCE-DRUG NAME=D-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139978 SCANS=10254 46.995079 0.295 62.018402 0.594 74.023499 2.316 91.054085 21.374001 95.04911 0.59 103.05407 1.131 105.069885 0.98 115.054146 23.694 115.062119 0.365 116.049385 0.903 116.062012 1.95 117.057274 13.971 117.06974 6.805 118.06501 100.0 118.073151 1.727 118.080276 0.95 118.084419 0.785 118.090569 0.346 127.0541 0.928 128.049545 0.855 130.06514 9.9 131.072678 0.601 132.080765 12.386 133.064789 0.322 134.059998 0.455 140.049728 0.607 142.065201 10.433 142.078247 0.315 143.073029 25.083 143.083115 0.299 144.044312 0.457 144.080841 9.388 145.064911 2.408 146.06012 13.137 155.060333 1.179 158.083878 0.338 159.091812 1.313 160.075867 1.201 170.060364 3.135 END IONS BEGIN IONS TITLE=CCMSLIB00010139979 PEPMASS=205.097 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=MCE-DRUG NAME=D-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139979 SCANS=10255 47.016335 0.16 47.018745 0.163 62.018539 0.226 74.023903 0.123 118.065445 0.637 130.065521 0.32 132.080917 1.492 142.065796 0.132 143.073257 0.151 144.044571 0.16 144.080994 3.233 145.987976 0.201 146.033356 0.103 146.060226 21.816999 154.993835 0.219 159.091904 3.79 160.075607 0.288 170.060379 1.211 188.008636 0.121 188.030716 0.644 188.040054 0.483 188.070892 100.0 188.110641 0.581 188.122604 0.291 205.097519 2.606 END IONS BEGIN IONS TITLE=CCMSLIB00010139980 PEPMASS=205.097 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=MCE-DRUG NAME=D-Tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139980 SCANS=10256 62.018475 0.44 74.02356 0.626 118.065178 2.152 130.065201 0.497 132.080887 2.955 142.065369 0.458 143.074066 0.271 144.04454 0.464 144.080872 9.677 146.06012 56.425999 146.087601 0.35 149.717468 0.253 154.993301 0.297 159.091797 7.129 160.075867 0.692 170.060226 2.994 188.030685 0.61 188.03981 0.354 188.070755 100.0 188.102478 0.579 188.110779 0.715 188.121246 0.233 205.097412 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010139981 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139981 SCANS=10257 40.124355 1.574 42.123554 1.469 42.125759 1.946 44.049454 2.137 54.033867 0.834 55.054104 15.238 56.049355 6.346 68.049332 15.518 70.064896 7.424 80.049316 3.909 81.057304 1.44 82.064957 32.644001 83.072777 28.076 84.08046 33.07 149.708664 1.121 149.711349 0.89 149.713364 3.14 149.71582 4.837 149.718872 2.25 149.721451 0.968 173.518265 1.904 173.521667 1.337 173.524261 2.36 173.526764 2.151 210.058853 1.431 214.027695 2.491 223.066757 1.123 230.065109 0.86 234.052734 0.853 243.072983 1.798 244.081055 1.101 246.053085 1.408 247.060593 1.339 249.064529 1.87 250.07103 0.8 252.043243 1.058 259.048065 1.314 260.055603 1.541 261.082581 0.956 263.079132 1.065 264.063202 0.767 264.086792 0.657 266.059418 1.075 269.088776 0.863 271.104584 11.112 272.112701 0.782 273.063995 2.383 278.040649 8.54 279.05484 2.074 280.062439 1.043 281.089539 2.262 282.035614 2.063 282.053192 0.67 284.049988 1.066 284.070404 1.358 286.071838 1.112 289.115021 2.53 290.062195 1.728 290.1026 1.736 291.075104 1.618 291.110718 12.389 292.019409 2.266 293.070343 4.523 296.050629 1.386 297.064941 1.166 298.052338 0.738 299.060303 0.938 301.095154 3.866 302.039215 1.744 302.059662 1.072 311.081146 1.802 313.077393 1.996 314.060211 2.173 319.105469 2.134 320.093475 0.733 321.101349 10.928 331.086731 4.474 333.082336 11.105 339.091309 0.837 339.104919 2.217 339.111572 1.247 341.107239 7.974 361.113464 59.393002 379.124329 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139982 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139982 SCANS=10258 40.124355 1.574 42.123554 1.469 42.125759 1.946 44.049404 2.137 55.054043 15.238 56.04932 6.346 68.049271 15.518 70.064865 7.424 80.049278 3.909 81.057312 1.44 82.064873 32.644001 83.072701 28.076 84.08046 33.07 173.518265 1.904 173.523895 2.206 173.527145 2.151 246.053345 1.408 249.065186 1.87 271.104797 11.112 273.063965 2.383 278.040894 8.54 279.055328 2.074 281.089905 2.262 282.035614 2.063 284.070862 1.358 289.115021 2.53 290.062958 1.728 291.075104 1.618 291.110901 6.404 292.019501 2.266 293.070648 4.523 296.050629 1.386 301.095306 3.866 302.039215 1.744 311.081573 1.802 313.077393 1.996 314.060181 2.173 319.105499 2.134 321.101685 10.928 331.086639 4.474 333.082642 11.105 339.104919 2.217 341.107361 6.307 361.113556 59.393002 379.124329 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139983 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139983 SCANS=10259 44.049519 5.613 55.054089 46.68 56.049362 19.438999 68.049309 47.537998 70.064949 22.742001 80.049278 11.973 81.057312 4.411 82.064911 100.0 83.072777 86.008003 84.080574 84.959 173.519089 5.834 173.526886 6.591 246.053345 4.314 249.065186 5.73 271.105042 34.040001 273.063965 7.3 278.040771 26.16 279.055328 6.353 281.089905 6.929 282.035614 6.321 284.070862 4.159 289.115021 7.75 290.062958 5.294 291.075104 4.957 291.111237 15.512 293.070648 13.856 296.050629 4.244 301.095703 11.843 311.081573 5.52 313.078033 6.113 314.060181 6.657 319.106079 5.36 321.101959 25.468 331.087616 13.704 333.083313 18.808001 341.10733 5.263 361.114471 24.069 END IONS BEGIN IONS TITLE=CCMSLIB00010139984 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139984 SCANS=10260 42.123554 1.469 42.125759 1.946 84.080315 5.706 173.517334 1.684 173.523895 2.206 361.113312 16.184 379.124298 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139985 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139985 SCANS=10261 40.124355 2.65 44.049305 3.599 55.053947 11.538 56.049225 4.379 68.049088 5.957 70.064728 7.992 82.064743 15.166 83.072563 24.021999 84.080391 55.68 173.52742 3.551 271.104187 7.065 278.04129 3.822 291.110626 10.783 292.019501 3.816 301.094879 6.036 302.039215 2.936 313.076569 2.514 319.105042 3.593 321.10144 18.4 331.085175 5.051 333.082245 18.698 339.104919 3.732 341.107361 10.619 361.113495 100.0 379.125397 5.467 END IONS BEGIN IONS TITLE=CCMSLIB00010139986 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139986 SCANS=10262 44.049519 5.613 55.054085 46.68 56.049362 19.438999 68.049301 47.537998 70.064919 22.742001 80.049278 11.973 81.057312 4.411 82.064896 100.0 83.072754 86.008003 84.080566 84.959 173.526886 6.591 246.053345 4.314 249.065186 5.73 271.105103 34.040001 273.063965 7.3 278.040924 26.16 279.055328 6.353 281.089905 6.929 282.035614 6.321 284.070862 4.159 289.115021 7.75 290.062958 5.294 291.075104 4.957 291.111481 15.512 293.070648 13.856 296.050629 4.244 301.095703 11.843 311.081573 5.52 313.078033 6.113 314.060181 6.657 319.106079 5.36 321.101959 25.468 331.087616 13.704 333.083282 18.808001 341.10733 5.263 361.114471 24.069 END IONS BEGIN IONS TITLE=CCMSLIB00010139987 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139987 SCANS=10263 42.123554 1.469 42.125759 1.946 84.080315 5.706 173.523895 2.206 361.113037 16.184 379.124115 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139988 PEPMASS=379.124 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=MCE-DRUG NAME=mefloquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)[C@H]1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 INCHIAUX=XEEQGYMUWCZPDN-DOMZBBRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139988 SCANS=10264 40.124355 2.65 44.049305 3.599 55.053947 11.538 56.049225 4.379 68.049088 5.957 70.064728 7.992 82.064667 15.166 83.072517 24.021999 84.080338 55.68 173.52742 3.551 271.104187 7.065 278.04129 3.822 291.110626 10.783 292.019501 3.816 301.094879 6.036 302.039215 2.936 313.076569 2.514 319.105042 3.593 321.101471 18.4 331.085175 5.051 333.082245 18.698 339.104919 3.732 341.107361 10.619 361.113312 100.0 379.125397 5.467 END IONS BEGIN IONS TITLE=CCMSLIB00010139989 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139989 SCANS=10265 42.033894 0.515 43.041752 0.227 44.013119 0.112 44.049534 0.109 48.509365 0.211 50.015182 0.215 51.022972 2.827 52.01823 0.152 53.038609 0.563 54.033924 0.152 61.979191 0.149 62.999611 0.154 63.022911 0.192 63.994862 0.487 65.038559 0.188 70.065079 0.197 74.005875 0.297 75.022903 0.428 76.030739 0.205 77.038544 8.918 78.046387 2.492 87.994835 0.157 89.038574 0.676 90.033813 0.772 90.046402 0.227 91.041626 0.188 91.054222 0.291 95.049118 8.922 98.99958 0.287 102.046371 1.626 103.041679 0.144 103.054207 22.767 103.056976 0.282 104.049461 1.136 104.062035 2.493 105.044701 1.537 105.057304 0.259 106.065063 0.255 106.994942 0.276 108.002792 0.199 109.010658 2.348 114.046394 0.24 115.054253 0.793 116.049446 0.505 116.062126 0.381 117.057312 0.346 119.049088 0.149 121.064796 0.334 122.00592 0.15 123.02636 0.295 124.007385 0.153 125.015228 0.257 126.010574 0.122 128.049484 0.228 129.044647 0.135 129.05719 0.125 130.06514 40.306999 130.067444 0.374 130.070358 0.351 130.072372 0.115 131.049332 0.125 131.060333 0.168 131.072968 18.688999 131.075989 0.149 133.052246 0.184 134.00592 2.688 135.013702 0.968 136.021606 2.047 138.010513 0.332 138.023071 0.487 139.030945 3.843 144.068222 0.191 149.015259 1.268 149.713943 0.74 149.716309 0.506 149.717789 0.258 150.024689 0.429 150.037231 0.977 151.018341 1.622 151.031509 0.503 152.016479 0.93 158.06012 4.519 159.056442 0.2 159.061737 0.158 159.067932 32.686001 160.021622 0.333 164.02626 0.402 165.034119 0.413 166.033722 0.203 166.041901 33.515999 166.050186 0.266 173.520126 0.339 173.52182 0.218 173.523727 0.418 173.526642 0.192 175.032608 0.145 177.043625 0.118 177.048294 20.056 194.022308 0.413 194.026489 0.728 194.028549 0.61 194.036942 100.0 194.047531 0.456 194.078506 0.265 203.064423 0.173 205.079163 0.295 220.090576 3.019 232.091095 0.272 237.080917 0.374 413.120514 5.683 END IONS BEGIN IONS TITLE=CCMSLIB00010139990 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139990 SCANS=10266 103.054253 0.983 130.065399 3.566 131.073166 5.637 136.021729 0.984 139.031174 1.178 149.713089 1.89 150.03717 0.701 151.031616 0.817 158.060257 4.111 159.056442 0.512 159.068069 31.628 166.042038 25.608 173.519501 0.866 173.524765 0.918 177.048462 15.349 194.021576 1.055 194.037048 100.0 194.078506 0.677 203.064423 0.441 205.079163 0.755 220.090927 2.434 232.091095 0.695 237.080917 0.954 413.120514 14.518 END IONS BEGIN IONS TITLE=CCMSLIB00010139991 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139991 SCANS=10267 103.054253 1.626 130.065399 5.898 131.073166 9.325 136.021729 1.628 139.031174 1.948 150.03717 1.159 151.031616 1.352 158.060303 6.801 159.056442 0.847 159.0681 52.323002 166.042068 42.362999 173.524765 1.518 177.048538 18.927 194.021576 1.745 194.037079 100.0 203.064423 0.729 205.078934 0.732 220.090607 1.272 END IONS BEGIN IONS TITLE=CCMSLIB00010139992 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139992 SCANS=10268 149.713089 13.017 173.51976 5.967 177.048538 17.912001 194.03714 91.417999 413.120514 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010139993 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139993 SCANS=10269 158.060043 1.058 159.067963 10.215 166.041962 7.225 173.519165 0.636 177.048401 15.349 194.037018 100.0 194.078506 0.677 205.079285 0.755 220.091034 2.434 232.091095 0.695 237.080917 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010139994 PEPMASS=598.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Revefenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 INCHI=InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) INCHIAUX=FYDWDCIFZSGNBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139994 SCANS=10270 40.522518 0.262 58.065231 0.458 75.545807 0.258 77.038673 1.437 82.065018 0.565 90.046463 6.107 91.054291 1.485 95.049179 1.242 96.080811 1.034 105.033539 35.41 105.070015 0.612 110.096283 0.873 114.091255 1.834 117.069893 0.685 118.041374 24.129 119.049171 0.981 130.065109 0.286 131.073059 0.648 141.102402 0.321 145.088669 0.244 146.059921 0.359 149.715256 2.096 149.717697 0.658 158.059814 0.681 160.075729 1.317 162.083679 0.635 162.091385 97.708 162.099487 0.645 172.11235 0.513 173.520752 1.165 173.523926 1.368 173.527069 0.327 173.531906 0.867 175.090485 0.35 175.099335 76.325996 175.108307 0.597 176.107147 4.279 192.102081 1.6 200.107132 0.852 217.133835 0.887 228.102463 0.8 245.128662 0.368 300.171173 0.858 302.166321 0.544 302.170563 0.475 302.186615 100.0 303.170502 0.269 342.217255 1.053 385.260651 1.898 403.270233 0.872 598.340332 4.829 END IONS BEGIN IONS TITLE=CCMSLIB00010139995 PEPMASS=598.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Revefenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 INCHI=InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) INCHIAUX=FYDWDCIFZSGNBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139995 SCANS=10271 82.065018 0.616 91.054329 0.627 96.080841 1.127 105.033485 3.872 105.070068 0.667 110.096283 0.952 114.091255 2.0 118.041435 1.316 158.059372 0.615 162.091324 89.123001 173.520752 1.27 173.523819 1.491 173.531906 0.946 175.099335 42.435001 176.107056 4.482 192.102081 1.744 200.107086 0.929 217.133957 0.967 228.10257 0.872 300.171265 0.849 302.186646 100.0 342.217255 1.148 385.260803 2.069 403.270233 0.951 598.340332 5.263 END IONS BEGIN IONS TITLE=CCMSLIB00010139996 PEPMASS=598.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Revefenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 INCHI=InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) INCHIAUX=FYDWDCIFZSGNBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139996 SCANS=10272 82.065018 0.691 91.054329 0.703 96.080841 1.264 105.033485 4.345 105.070068 0.748 110.096283 1.068 114.091255 2.244 118.041435 1.476 158.059372 0.69 162.091324 100.0 173.520752 1.425 175.099335 47.613998 176.107056 5.029 192.102081 1.957 200.107086 1.042 217.133957 1.085 228.10257 0.979 302.186432 42.555 END IONS BEGIN IONS TITLE=CCMSLIB00010139997 PEPMASS=598.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Revefenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 INCHI=InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) INCHIAUX=FYDWDCIFZSGNBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139997 SCANS=10273 162.091415 0.722 173.523819 1.491 300.171265 0.849 302.186737 100.0 342.217255 1.148 385.260925 1.645 403.271393 0.951 END IONS BEGIN IONS TITLE=CCMSLIB00010139998 PEPMASS=598.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Revefenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 INCHI=InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) INCHIAUX=FYDWDCIFZSGNBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139998 SCANS=10274 173.531906 3.419 302.186676 100.0 385.260681 7.482 403.268738 2.665 598.340332 19.031 END IONS BEGIN IONS TITLE=CCMSLIB00010139999 PEPMASS=126.022 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=MCE-DRUG NAME=taurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010139999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010139999 SCANS=10275 42.033813 2.827 43.952145 0.788 44.049438 100.0 44.051647 2.917 44.053955 0.97 45.033428 2.216 56.964649 4.752 84.959549 4.448 98.096313 2.781 102.970039 0.789 108.011269 47.52 108.995338 1.623 126.021889 93.653999 126.030846 1.788 END IONS BEGIN IONS TITLE=CCMSLIB00010140000 PEPMASS=126.022 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=MCE-DRUG NAME=taurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140000 SCANS=10276 42.033791 2.827 43.952145 0.788 44.049423 100.0 44.051647 2.917 44.053955 0.97 45.033428 2.216 56.964649 4.752 84.959549 4.448 98.096313 2.781 102.970039 0.789 108.011269 47.52 108.995338 1.623 126.021889 93.653999 126.030846 1.788 END IONS BEGIN IONS TITLE=CCMSLIB00010140001 PEPMASS=126.022 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=MCE-DRUG NAME=taurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140001 SCANS=10277 42.033787 3.608 43.952145 1.006 44.049412 100.0 44.051624 2.936 44.052769 1.695 44.053955 1.239 45.033421 2.828 56.964634 6.065 END IONS BEGIN IONS TITLE=CCMSLIB00010140002 PEPMASS=126.022 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=MCE-DRUG NAME=taurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140002 SCANS=10278 42.033802 0.744 44.049427 100.0 44.051655 2.917 44.052807 2.003 45.033401 1.814 56.964695 1.519 84.959496 4.2 98.096336 1.347 102.970306 0.749 108.011261 22.687 108.995323 1.623 126.021889 23.608999 END IONS BEGIN IONS TITLE=CCMSLIB00010140003 PEPMASS=126.022 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=MCE-DRUG NAME=taurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140003 SCANS=10279 44.049438 58.346001 44.051666 1.618 44.052837 1.163 45.033516 0.834 84.959595 4.749 98.096298 2.969 102.96978 0.842 108.011269 50.740002 108.995346 1.707 126.021889 100.0 126.030846 1.909 END IONS BEGIN IONS TITLE=CCMSLIB00010140004 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140004 SCANS=10280 40.018265 0.193 41.03862 0.902 42.033901 2.063 43.041714 1.182 52.018215 0.25 54.033848 4.269 55.041649 1.54 56.049469 40.182999 57.057243 0.457 58.064968 1.453 66.033813 5.632 67.041634 0.334 68.049393 3.135 69.044701 1.304 81.044647 6.972 82.028816 0.141 82.052475 8.947 83.060295 43.099998 83.062576 0.799 83.065857 0.297 83.068886 0.325 89.029137 1.705 93.044685 31.073 93.047333 0.329 95.060318 12.774 110.066704 0.437 110.071228 100.0 110.074768 1.067 110.078171 0.717 111.055267 0.421 156.076889 8.231 156.137939 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010140005 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140005 SCANS=10281 41.038528 1.267 54.03376 1.205 55.041546 0.899 56.049355 21.252001 57.057243 0.783 58.064968 2.488 66.03376 0.599 68.049301 2.789 69.044685 0.536 81.04454 7.008 82.052391 11.904 83.060173 35.127998 83.065857 0.508 83.068886 0.556 89.029137 2.92 93.044548 19.521 95.060226 7.934 110.071144 100.0 110.07859 1.228 111.05529 0.721 156.076889 14.092 156.137939 0.535 END IONS BEGIN IONS TITLE=CCMSLIB00010140006 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140006 SCANS=10282 41.038528 3.606 54.03376 3.43 55.041546 2.559 56.049355 60.497002 58.065006 7.082 66.03376 1.706 68.049278 7.939 69.044685 1.525 81.044548 19.948999 82.052391 33.888 83.060173 100.0 83.065857 1.445 83.068886 1.582 93.044556 55.569 95.060196 6.3 110.071159 36.119999 END IONS BEGIN IONS TITLE=CCMSLIB00010140007 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140007 SCANS=10283 56.049358 2.364 57.057243 0.803 58.06498 2.317 68.04937 0.95 81.044464 0.716 82.052422 2.354 83.060173 10.928 89.029152 0.801 93.044548 8.871 95.060234 8.14 110.071152 100.0 110.078354 1.086 111.055367 0.74 156.07695 2.043 END IONS BEGIN IONS TITLE=CCMSLIB00010140008 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140008 SCANS=10284 56.049328 1.009 57.057243 0.52 58.064919 2.353 82.052361 0.698 83.06015 2.602 89.029137 2.92 93.044479 2.088 95.060226 7.01 110.071136 100.0 110.078796 1.228 111.055199 0.6 156.076874 14.092 156.137939 0.535 END IONS BEGIN IONS TITLE=CCMSLIB00010140013 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140013 SCANS=10289 41.038658 0.334 51.022957 0.326 53.002216 0.108 53.027264 0.242 53.038597 0.093 54.009998 0.072 55.017891 0.255 63.022926 0.671 65.038544 29.407 65.040588 0.268 67.054253 0.171 68.997162 0.061 74.01506 0.082 75.022835 0.092 77.038574 0.254 79.017883 0.056 79.054199 0.17 84.067841 0.224 87.022797 0.079 89.038559 0.147 91.054176 30.646 91.056747 0.556 92.0495 0.072 92.062065 0.092 93.033417 1.858 93.05719 0.06 93.069901 0.171 94.041313 0.22 95.049149 1.109 98.015091 0.104 102.046387 0.068 103.054146 0.06 104.049469 0.058 105.044754 0.102 105.06987 0.257 106.06517 0.085 107.049164 0.245 109.060524 0.073 109.064735 11.813 109.067924 0.113 111.039642 0.139 111.044006 23.003 111.047951 0.309 113.038506 0.085 115.054276 0.114 117.057304 0.104 118.057343 0.06 118.060165 0.152 118.065056 22.181 118.067261 0.119 118.069908 0.088 119.060318 5.304 119.062904 0.062 120.039352 0.212 120.041855 0.064 120.044342 27.353001 120.04882 0.139 120.053299 0.163 121.039597 4.49 126.04644 0.119 128.062027 0.176 129.070007 0.083 134.060013 0.087 134.0961 0.381 141.069901 0.166 142.077866 0.064 144.080902 0.065 149.711334 0.067 149.715027 0.274 149.718842 0.15 149.721466 0.066 152.062134 0.626 154.065201 0.137 165.070038 0.493 167.073059 0.148 167.085632 0.481 168.080887 0.229 169.064865 0.196 169.088745 0.158 173.523041 0.141 173.526077 0.128 178.065552 0.067 179.073151 0.08 180.080902 0.246 182.096741 0.086 183.068283 0.087 183.080643 0.218 184.088486 0.885 184.112366 0.123 193.08876 0.089 194.096634 0.423 195.08049 0.168 196.07579 1.768 197.08374 0.596 210.091583 0.729 212.059906 0.236 212.081543 0.086 212.088089 0.19 212.091476 0.078 212.094971 0.648 212.09761 0.425 212.107147 100.0 212.116577 0.618 212.118927 0.525 212.122559 0.335 212.129333 0.103 212.13591 0.069 212.155457 0.253 222.091309 0.101 236.107086 0.392 237.10231 0.123 238.110291 0.185 239.118134 1.013 265.134521 0.12 282.133575 0.118 282.160889 7.714 282.222168 0.258 END IONS BEGIN IONS TITLE=CCMSLIB00010140014 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140014 SCANS=10290 53.027882 0.294 65.038307 2.354 84.067841 0.511 91.053879 6.416 93.033203 1.373 109.064491 7.775 111.043747 13.198 118.064827 19.197001 119.060097 3.717 120.044136 22.750999 120.053299 0.372 121.039345 2.477 134.096039 0.87 167.085388 0.443 173.525925 0.292 184.088516 1.059 194.096802 0.406 196.075668 1.67 197.083832 0.635 210.091553 0.978 212.059906 0.539 212.107376 100.0 212.155457 0.577 239.118362 0.674 265.134521 0.274 282.133575 0.27 282.160889 17.631001 282.222168 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010140015 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140015 SCANS=10291 65.038307 10.345 84.067841 2.246 91.053879 28.200001 93.033203 6.033 109.064491 34.174999 111.043747 58.011002 118.064819 84.379997 119.060097 16.336 120.044128 100.0 120.053299 1.635 121.039345 10.888 134.096039 3.826 167.085388 1.946 173.525925 1.282 184.088516 4.653 194.096802 1.787 196.075668 7.339 197.083832 2.791 210.091553 4.299 212.107269 95.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010140016 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140016 SCANS=10292 53.027882 0.294 118.064987 0.823 120.044304 1.164 212.059967 0.539 212.107346 100.0 212.155457 0.577 239.118362 0.674 282.161133 1.527 282.222473 0.588 END IONS BEGIN IONS TITLE=CCMSLIB00010140017 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140017 SCANS=10293 212.059845 0.65 212.107437 100.0 239.118362 0.7 265.134521 0.341 282.133575 0.336 282.160858 21.948 282.221863 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010140018 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140018 SCANS=10294 65.03833 10.345 84.067841 2.246 91.053871 28.200001 93.033272 6.033 109.064499 34.174999 111.043762 58.011002 118.064827 84.379997 119.060066 16.336 120.044128 100.0 120.053299 1.635 121.03933 10.888 167.085388 1.946 184.088501 4.653 194.096802 1.787 196.075714 7.339 197.083832 2.791 210.091553 4.299 212.107285 95.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010140019 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140019 SCANS=10295 53.027882 0.294 118.064987 0.823 120.044304 1.164 212.059967 0.539 212.107376 100.0 212.155457 0.577 239.118362 0.674 282.161011 1.527 END IONS BEGIN IONS TITLE=CCMSLIB00010140020 PEPMASS=282.16 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=MCE-DRUG NAME=phentolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140020 SCANS=10296 212.059845 0.65 212.107513 100.0 239.118362 0.7 265.134521 0.341 282.133575 0.336 282.160889 21.948 END IONS BEGIN IONS TITLE=CCMSLIB00010140021 PEPMASS=474.173 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=MCE-DRUG NAME=Levoleucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140021 SCANS=10297 60.055309 7.592 65.038498 23.462 68.049385 3.345 70.064796 38.898998 79.054245 3.575 84.08046 11.471 86.034843 5.548 86.096169 13.063 92.049393 14.805 93.044662 10.425 95.060402 2.153 96.055595 2.92 106.065048 7.098 107.023987 4.339 110.071251 2.161 111.053986 3.494 113.04567 8.282 120.044296 76.150002 121.039627 4.236 121.050873 2.916 124.050529 4.973 125.0345 3.728 129.10173 6.173 134.059952 12.926 135.066666 2.485 138.066132 12.219 138.077499 2.941 139.048904 6.933 148.061707 2.971 149.045807 12.789 149.714066 11.289 149.717072 10.841 152.056747 10.925 156.076614 3.571 163.061401 11.634 164.056717 3.063 165.064682 16.056 166.072418 100.0 167.043884 23.583 173.523544 9.129 173.526978 8.26 180.088165 40.596001 181.072159 6.406 208.083221 55.870998 271.131561 5.746 299.12558 25.408001 317.135071 2.245 327.120056 97.977997 345.130585 9.034 END IONS BEGIN IONS TITLE=CCMSLIB00010140022 PEPMASS=474.173 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=MCE-DRUG NAME=Levoleucovorin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140022 SCANS=10298 60.055309 7.592 70.064796 38.898998 84.08046 11.471 86.096169 13.063 106.064995 4.893 113.045547 6.121 120.044235 76.150002 129.10173 6.173 134.059875 12.926 152.056824 7.915 163.061203 6.948 165.064835 14.372 166.072449 100.0 167.04393 11.096 173.522736 9.129 173.527145 8.26 180.088242 31.334999 208.083359 55.870998 271.131836 5.746 299.126221 8.629 327.120056 97.977997 345.130585 9.034 END IONS BEGIN IONS TITLE=CCMSLIB00010140023 PEPMASS=474.173 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=MCE-DRUG NAME=Levoleucovorin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140023 SCANS=10299 60.055401 6.173 70.06485 38.898998 84.08046 11.471 86.096176 13.063 106.064995 4.893 113.045547 6.121 120.044235 76.150002 134.059875 12.926 152.056824 7.915 163.061203 6.948 165.064835 14.372 166.072449 100.0 167.04393 11.096 173.523239 8.61 180.088242 31.334999 208.083359 55.870998 271.131836 5.746 299.126221 8.629 END IONS BEGIN IONS TITLE=CCMSLIB00010140024 PEPMASS=474.173 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=MCE-DRUG NAME=Levoleucovorin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140024 SCANS=10300 70.064713 17.813 129.101685 7.059 173.527145 9.446 327.119904 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140025 PEPMASS=474.173 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=MCE-DRUG NAME=Levoleucovorin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140025 SCANS=10301 60.055233 7.749 70.064743 18.011 86.096153 4.721 129.101791 4.781 173.522247 9.317 327.120209 100.0 345.130585 9.221 END IONS BEGIN IONS TITLE=CCMSLIB00010140026 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140026 SCANS=10302 40.018284 1.466 41.038544 0.227 42.033924 0.065 43.017807 0.314 43.029167 7.201 43.054241 0.189 44.013168 0.048 45.033455 0.696 45.04483 0.12 45.987167 0.232 46.028812 0.033 46.995003 0.49 52.018253 0.039 53.0135 1.406 53.038506 0.128 53.997509 0.259 55.017712 0.302 55.029137 9.374 55.031158 0.061 56.013142 0.069 57.033356 0.501 61.010536 0.258 62.018421 2.347 65.013458 7.72 65.015465 0.079 65.997475 0.097 66.021271 0.256 67.029106 7.808 67.031197 0.067 68.013107 0.535 68.024353 0.802 69.008369 0.093 69.033363 0.364 70.039986 0.078 71.012764 0.113 71.049042 0.238 73.028343 0.481 77.013458 0.806 79.021072 0.094 79.029083 0.056 80.024345 4.396 80.026642 0.089 81.008354 0.535 81.033401 0.102 82.040009 3.068 83.024025 0.319 83.941101 0.049 85.028252 0.134 92.024368 15.087 92.026985 0.236 93.0084 1.827 94.040009 5.369 94.042694 0.051 98.034927 0.062 99.044022 0.36 107.033211 0.036 107.035278 1.809 107.037491 0.041 108.019394 0.053 109.050957 1.609 110.030457 0.089 110.034966 14.759 110.038712 0.152 112.05072 0.245 115.039154 0.079 117.054688 0.851 119.027443 0.034 119.030228 0.142 119.035309 25.202 119.03743 0.444 119.040253 0.206 119.043175 0.053 119.961975 0.079 128.045547 2.534 134.046249 1.176 135.024124 0.153 135.030243 20.205999 135.032761 0.038 135.036316 0.169 135.039627 0.045 135.054337 0.051 136.014297 0.852 136.030716 0.09 136.037323 0.269 136.042236 0.21 136.052292 0.109 136.055664 0.729 136.061859 100.0 136.066727 0.77 136.070511 0.927 136.073318 0.073 136.076645 0.053 136.080933 0.289 136.086411 0.357 136.093353 0.133 137.045898 6.683 137.048233 0.13 149.715118 0.126 149.717316 0.086 152.027985 0.199 152.034119 0.155 152.039246 0.045 152.043289 0.093 152.047318 0.218 152.050888 0.425 152.056808 67.431999 152.064163 0.495 152.066223 0.035 152.068344 0.109 152.072372 0.039 152.076431 0.041 152.080002 0.149 152.085693 0.216 153.034378 0.129 153.040863 14.292 153.048355 0.105 153.050369 0.047 154.024887 0.346 161.955261 0.035 173.522583 0.074 173.525284 0.07 178.958298 0.198 179.966019 0.353 189.950333 0.185 207.961136 1.556 268.104889 2.227 END IONS BEGIN IONS TITLE=CCMSLIB00010140027 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140027 SCANS=10303 41.038498 0.499 43.017792 0.69 43.029041 0.729 43.054188 0.415 45.033421 1.532 45.987118 0.51 46.994934 1.079 53.038448 0.282 55.017712 0.664 55.02898 0.955 57.033356 1.103 61.010536 0.569 62.018375 5.163 69.033325 0.801 71.012764 0.249 71.048996 0.523 73.028305 1.058 79.021072 0.206 80.024193 0.296 81.033363 0.225 82.039948 0.341 85.028252 0.295 93.008537 0.161 94.039886 1.359 99.044022 0.793 107.035324 0.264 109.05088 1.219 110.034866 4.992 112.051048 0.183 115.039154 0.173 117.054688 1.873 119.035294 2.816 119.961975 0.174 128.045486 2.744 134.046326 0.68 135.030304 4.324 136.030716 0.197 136.037323 0.593 136.042374 0.461 136.061874 100.0 136.07074 2.039 136.08107 0.635 136.086411 0.786 136.093353 0.292 137.045944 2.643 152.027985 0.438 152.03389 0.341 152.056915 60.720001 152.080002 0.329 152.085831 0.475 153.040955 15.584 154.024963 0.282 173.522614 0.163 178.958298 0.435 179.966019 0.776 189.950546 0.334 207.961197 3.423 268.104889 4.899 END IONS BEGIN IONS TITLE=CCMSLIB00010140028 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140028 SCANS=10304 41.038498 0.626 43.017796 0.865 43.029041 0.914 43.054188 0.521 45.033432 1.92 45.987103 0.639 46.99493 1.352 53.038448 0.353 55.017704 0.832 55.02898 1.197 57.033375 1.382 61.010532 0.713 62.018341 6.472 69.033318 1.005 71.012764 0.313 71.049004 0.656 73.028275 1.326 79.021072 0.258 80.024193 0.371 81.033363 0.282 82.039948 0.428 85.028297 0.369 93.008537 0.202 94.039886 1.704 99.044151 0.378 107.035324 0.331 109.05088 1.528 110.034874 6.258 112.051048 0.229 119.035294 3.529 119.961975 0.218 128.045471 3.439 134.046326 0.852 135.030304 5.42 136.037537 0.52 136.042343 0.429 136.061859 100.0 136.081116 0.579 136.086411 0.799 136.093307 0.348 137.045944 3.313 152.056946 27.309 153.040955 19.533001 154.024963 0.353 178.95871 0.197 END IONS BEGIN IONS TITLE=CCMSLIB00010140029 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140029 SCANS=10305 43.017776 0.243 45.03334 0.265 45.98716 0.173 46.994946 0.245 55.017738 0.194 57.033306 0.391 61.01054 0.259 62.018314 5.132 69.03334 0.224 71.048988 0.365 73.028236 0.567 85.028198 0.218 99.043877 0.793 110.034775 0.497 115.039154 0.173 117.054565 1.869 128.045578 0.332 135.030289 0.609 136.037231 0.524 136.042206 0.398 136.061768 100.0 136.07074 2.039 136.080612 0.635 136.086411 0.786 136.093323 0.292 152.027969 0.378 152.033722 0.317 152.056824 59.602001 152.079834 0.329 152.085907 0.475 153.040894 2.146 173.522614 0.163 178.95816 0.435 179.965805 0.408 189.950546 0.334 207.961243 0.948 268.105621 0.408 END IONS BEGIN IONS TITLE=CCMSLIB00010140030 PEPMASS=268.104 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=MCE-DRUG NAME=Vidarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140030 SCANS=10306 62.018585 2.687 73.02858 0.328 99.044167 0.587 117.054817 2.215 136.030716 0.233 136.037247 0.701 136.042557 0.546 136.061996 100.0 136.081665 0.543 136.086426 0.691 136.093445 0.244 152.028 0.518 152.034058 0.403 152.057007 71.801003 152.08017 0.376 152.085739 0.514 153.041183 0.459 178.958298 0.387 179.966125 0.918 207.961182 4.048 268.104828 5.793 END IONS BEGIN IONS TITLE=CCMSLIB00010140031 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140031 SCANS=10307 41.026077 0.442 41.038658 0.565 42.033913 12.37 42.78743 0.219 43.017933 0.291 43.041702 0.293 43.054298 0.381 44.049541 1.829 44.904972 0.687 44.907494 0.515 45.033569 10.129 54.033852 0.398 55.041706 0.21 56.049519 8.773 57.057335 0.871 58.065151 9.646 67.041656 0.344 68.049461 1.12 69.044708 1.981 70.065086 45.200001 70.06929 0.607 70.071907 0.396 71.073006 0.278 72.044418 0.615 72.08075 1.285 74.015083 0.472 74.059975 0.629 75.022881 0.263 76.030785 0.33 80.049522 0.2 82.052567 0.274 82.065125 1.506 83.060371 6.985 84.080719 3.652 86.060028 1.648 86.096329 2.384 87.023003 0.211 88.075714 0.552 95.049232 0.208 97.076035 4.638 98.015106 0.607 98.083847 27.58 98.086761 0.34 98.096306 4.975 99.022964 0.328 99.09166 0.769 100.075676 41.242001 100.078651 0.4 100.0821 0.728 100.112091 0.757 108.002739 0.289 110.015121 0.231 111.091721 0.303 112.099556 1.16 113.107315 4.357 117.069725 0.456 122.015228 0.206 123.022903 0.24 125.107239 0.644 126.11525 0.817 128.094421 4.3 139.054321 0.369 141.102371 0.303 141.138748 1.688 142.971848 0.195 143.091461 0.541 143.111328 0.563 143.11795 82.461998 143.124588 0.569 143.131134 0.382 143.144165 0.621 149.038712 0.271 149.707794 0.366 149.71283 0.431 149.71524 0.951 149.718933 0.521 149.721939 0.501 149.72995 0.282 150.046478 2.994 151.054291 2.314 152.062119 4.377 153.057343 0.311 163.054337 0.207 164.049561 0.211 166.065247 0.675 167.07309 3.356 169.064987 1.635 170.060211 0.527 171.138046 0.337 171.140701 0.557 171.149353 100.0 171.15799 0.832 171.183105 0.344 173.515884 0.37 173.521545 0.585 173.52478 0.686 173.526489 0.234 173.531845 0.35 176.062271 0.567 177.057526 1.13 178.065338 2.801 179.060562 0.304 179.073166 5.046 183.026627 0.197 184.034348 0.455 196.075836 0.58 209.029755 0.287 210.037506 1.644 211.045334 6.15 212.026352 0.298 213.034225 2.125 214.042145 17.309999 233.006714 0.95 238.068832 0.462 239.07695 4.859 241.066299 0.58 246.014313 16.323 274.046356 1.105 404.156158 31.856001 END IONS BEGIN IONS TITLE=CCMSLIB00010140032 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140032 SCANS=10308 42.033913 3.59 44.049492 0.954 44.904972 0.869 44.907494 0.652 45.033543 1.88 56.049465 4.621 57.057243 0.577 58.065113 3.603 70.065033 57.173 70.06929 0.767 70.071907 0.501 72.044556 0.769 72.080681 0.889 74.059975 0.796 82.065094 1.495 84.080704 4.619 86.059967 0.902 86.096329 3.015 88.075714 0.698 97.075981 4.191 98.083778 34.886002 98.09623 6.293 99.091614 0.973 100.07563 52.167 100.0821 0.921 100.112083 0.958 112.099632 1.348 113.107285 5.511 117.069725 0.577 125.107239 0.815 126.115273 1.034 128.094376 5.439 141.138748 2.135 143.091461 0.684 143.117966 100.0 143.131134 0.483 143.144165 0.785 171.149399 70.207001 171.183105 0.435 173.515884 0.468 173.520737 0.74 173.525848 0.862 173.531845 0.443 211.045471 3.584 213.033783 0.713 214.042358 9.981 233.006714 1.201 238.068832 0.584 239.07695 6.146 241.066299 0.734 246.014557 13.074 274.046356 1.397 404.156158 40.293999 END IONS BEGIN IONS TITLE=CCMSLIB00010140033 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140033 SCANS=10309 42.033916 6.28 44.049484 1.668 45.033581 3.288 56.04948 8.083 57.057243 1.01 58.065144 6.301 70.065063 100.0 70.068893 1.342 72.044556 1.344 72.080704 1.555 74.060066 1.391 82.065109 2.615 84.080742 8.079 86.060059 1.578 86.09642 3.947 88.075722 0.961 97.076012 7.331 98.083817 61.019001 98.096268 11.006 99.091583 1.702 100.075668 91.244003 100.081978 1.61 100.112213 1.176 112.099609 2.358 113.1073 9.639 117.069725 1.01 125.107231 1.426 126.115341 1.536 128.094421 9.514 141.138733 3.191 143.118011 98.254997 171.149429 25.882 173.520737 1.294 211.045502 6.27 213.033783 1.247 214.042358 17.458 233.006409 2.101 238.068832 1.021 239.076797 8.193 246.014328 14.763 END IONS BEGIN IONS TITLE=CCMSLIB00010140034 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140034 SCANS=10310 44.904972 1.535 44.907494 1.152 70.065163 1.043 143.118042 20.773001 143.131134 0.853 171.149384 100.0 173.525848 1.523 239.076492 0.96 246.014572 2.468 274.04599 1.411 404.156158 71.208 END IONS BEGIN IONS TITLE=CCMSLIB00010140035 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140035 SCANS=10311 42.033897 0.874 44.0495 0.545 45.033382 0.465 56.049423 1.508 58.065041 1.449 70.064957 26.284 70.069832 0.563 70.071907 0.501 72.080635 0.428 74.059845 0.536 82.065056 0.539 84.08065 3.827 86.059799 0.48 86.096252 3.015 88.075706 0.698 97.075897 1.197 98.083717 18.483 98.096199 5.611 99.091667 0.593 100.075554 28.997999 100.082321 0.507 100.111992 0.958 112.099693 0.532 113.107269 4.895 125.107239 0.749 126.115211 1.034 128.09433 4.12 141.138763 2.135 143.091461 0.684 143.11792 100.0 143.144165 0.785 171.149414 70.207001 171.183105 0.435 173.515884 0.468 173.531845 0.443 211.045212 0.411 214.042389 2.785 233.007126 0.867 239.077103 6.146 241.066299 0.734 246.014709 13.074 274.04657 1.397 END IONS BEGIN IONS TITLE=CCMSLIB00010140036 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140036 SCANS=10312 42.033916 6.28 44.049484 1.668 45.033581 3.288 56.049492 8.083 57.057243 1.01 58.065144 6.301 70.065086 100.0 70.068893 1.342 72.044556 1.344 72.080704 1.555 74.060066 1.391 82.065109 2.615 84.080757 8.079 86.060059 1.578 86.09642 3.947 88.075722 0.961 97.07605 7.331 98.083847 61.019001 98.096298 11.006 99.091583 1.702 100.075699 91.244003 100.081978 1.61 100.112213 1.176 112.099609 2.358 113.107353 9.639 117.069725 1.01 125.107231 1.426 126.115341 1.536 128.094467 9.514 141.138733 3.191 143.118042 98.254997 171.14946 25.882 211.045502 6.27 213.033783 1.247 214.042389 17.458 233.006409 2.101 238.068832 1.021 239.076813 8.193 246.014389 14.763 END IONS BEGIN IONS TITLE=CCMSLIB00010140037 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140037 SCANS=10313 44.904972 1.535 44.907494 1.152 70.065163 1.043 143.118027 20.773001 143.131134 0.853 171.149384 100.0 173.526505 1.32 239.076492 0.96 246.014572 2.468 274.04599 1.411 404.156036 71.208 END IONS BEGIN IONS TITLE=CCMSLIB00010140038 PEPMASS=404.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=perphenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140038 SCANS=10314 42.033897 0.874 44.0495 0.545 45.033382 0.465 56.049423 1.508 58.065041 1.449 70.064972 26.284 70.069832 0.563 70.071907 0.501 72.080635 0.428 74.059845 0.536 82.065056 0.539 84.08065 3.827 86.059799 0.48 86.096245 3.015 88.075706 0.698 97.075897 1.197 98.083725 18.483 98.096199 5.611 99.091667 0.593 100.075569 28.997999 100.082321 0.507 100.111992 0.958 112.099693 0.532 113.107262 4.895 125.107239 0.749 126.115211 1.034 128.09436 4.12 141.138763 2.135 143.091461 0.684 143.117935 100.0 143.144165 0.785 171.149414 70.207001 171.183105 0.435 173.515884 0.468 173.531845 0.443 211.045212 0.411 214.042389 2.785 233.007126 0.867 239.077103 6.146 241.066299 0.734 246.014694 13.074 274.04657 1.397 END IONS BEGIN IONS TITLE=CCMSLIB00010140039 PEPMASS=447.173 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=MCE-DRUG NAME=Difamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1 INCHI=InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) INCHIAUX=VFBILHPIHUPBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140039 SCANS=10315 41.038681 0.197 50.01519 0.288 51.02301 12.226 53.002274 0.278 53.038654 1.695 55.01786 4.835 63.022949 1.457 65.03653 0.12 65.038605 75.174004 65.040718 0.683 66.046417 0.226 67.054268 0.106 75.022942 0.237 76.030762 0.208 77.038612 21.837999 77.04084 0.294 78.046432 0.507 79.054214 0.246 81.033524 0.147 89.03862 5.408 91.05426 9.412 92.025627 0.1 93.033539 10.994 93.069893 11.848 93.072578 0.155 94.041382 0.563 95.049187 19.080999 95.052345 0.289 102.046463 0.979 103.054268 18.504 103.057617 0.262 105.044777 3.106 105.069908 0.134 107.049187 1.34 109.044868 0.1 111.044128 8.344 116.049545 1.532 117.033607 1.064 118.065186 0.126 119.049294 0.358 121.023315 0.274 121.028496 44.923 121.030685 1.004 121.033653 0.309 121.039528 9.596 121.041779 0.192 121.044426 0.356 121.048462 0.231 121.059753 0.359 121.064835 68.667 121.069527 0.583 121.07312 0.588 121.08522 0.379 128.049606 0.131 131.049225 16.447001 131.051529 0.191 135.044128 0.395 144.044495 2.114 145.039734 0.801 149.059708 100.0 149.070999 1.617 149.081299 0.993 149.087769 0.785 149.096054 0.35 149.712692 0.242 149.715591 0.574 149.718002 0.114 165.034927 3.294 173.521851 0.394 173.524567 0.364 173.526596 0.114 173.52951 0.307 192.045822 1.193 212.052185 1.047 220.097168 2.3 240.04689 0.377 282.094421 5.345 447.172699 3.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140040 PEPMASS=447.173 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=MCE-DRUG NAME=Difamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1 INCHI=InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) INCHIAUX=VFBILHPIHUPBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140040 SCANS=10316 55.017735 2.968 65.038429 2.849 77.038551 0.46 79.054092 0.246 89.038437 0.283 91.054115 4.415 93.03331 0.986 93.069756 10.292 95.048996 2.643 103.054123 6.038 105.044594 0.446 107.049095 1.34 111.04406 0.739 116.049278 0.233 117.033615 0.274 119.049286 0.24 121.028442 33.541 121.03846 1.479 121.044426 0.356 121.048462 0.231 121.06472 52.265999 121.073402 0.588 121.08522 0.379 131.049164 11.515 135.043915 0.205 144.044479 1.814 145.039551 0.427 149.059692 100.0 149.070999 1.617 149.081299 0.993 149.087769 0.785 149.096054 0.35 149.712692 0.242 165.034943 3.294 173.521255 0.394 173.523727 0.339 173.52951 0.307 192.045837 1.193 212.052185 1.047 220.097168 2.3 240.04689 0.377 282.094421 5.345 447.172699 3.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140041 PEPMASS=447.173 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=MCE-DRUG NAME=Difamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1 INCHI=InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) INCHIAUX=VFBILHPIHUPBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140041 SCANS=10317 55.017723 5.678 65.038429 5.45 77.038551 0.88 79.054092 0.471 89.038437 0.542 91.0541 8.448 93.03331 1.887 93.069748 19.691 95.048996 5.057 103.054123 11.552 105.044594 0.853 107.049095 2.564 111.04406 1.414 116.049278 0.446 117.033615 0.525 119.049286 0.46 121.028442 64.172997 121.03846 2.83 121.044426 0.682 121.048462 0.443 121.064728 100.0 121.073402 1.125 121.085381 0.726 131.049179 22.032 135.043915 0.393 144.044495 3.47 145.039551 0.818 149.059875 15.608 165.034973 6.302 173.52951 0.587 192.045715 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010140042 PEPMASS=447.173 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=MCE-DRUG NAME=Difamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1 INCHI=InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) INCHIAUX=VFBILHPIHUPBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140042 SCANS=10318 55.01778 0.75 91.054398 0.281 93.069817 0.786 103.054153 0.241 121.028435 1.564 121.064751 32.738998 121.07341 0.322 121.084984 0.251 131.049164 3.569 144.044418 0.386 149.059799 100.0 149.070633 1.617 149.081375 0.681 149.08815 0.785 165.034882 1.342 173.521255 0.394 192.045822 1.193 212.052261 1.047 220.097427 0.782 282.094971 2.99 END IONS BEGIN IONS TITLE=CCMSLIB00010140043 PEPMASS=447.173 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=MCE-DRUG NAME=Difamilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1 INCHI=InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) INCHIAUX=VFBILHPIHUPBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140043 SCANS=10319 121.028381 0.344 121.064598 9.21 131.049072 0.757 149.059555 100.0 149.071655 0.941 149.081253 1.024 149.087387 0.807 149.096054 0.362 149.712692 0.25 173.523727 0.349 192.046036 0.203 212.05188 0.272 220.097076 2.373 240.04689 0.389 282.094116 5.516 447.172699 3.141 END IONS BEGIN IONS TITLE=CCMSLIB00010140044 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140044 SCANS=10320 41.038666 1.157 43.054302 1.439 46.807682 0.559 46.810291 0.471 53.038628 0.717 55.054272 0.634 57.069908 0.563 67.054276 0.242 68.049377 38.423 68.053474 0.708 68.055664 0.45 69.069794 7.134 70.06517 0.227 71.072929 1.317 77.03849 0.236 79.054199 3.973 80.049469 0.453 81.069801 17.311001 82.065086 0.437 85.039474 1.01 86.096275 42.442001 91.054283 0.636 93.069786 1.514 94.065125 0.988 95.049156 0.342 95.072906 2.49 96.044266 0.839 96.080734 0.222 97.076019 0.91 98.096329 4.232 108.080765 0.727 109.064697 30.964001 109.071594 0.484 110.096321 100.0 110.099884 0.481 110.103691 1.673 121.064667 0.753 125.070976 0.405 125.10733 2.058 126.091232 0.545 129.102203 1.532 138.091278 1.115 149.713379 0.358 149.715881 1.891 149.718475 0.217 153.102264 8.182 154.085907 0.45 171.112946 2.673 173.5215 0.939 173.524551 1.014 173.527069 0.958 173.53154 0.507 185.16507 1.605 206.154221 0.68 213.160141 8.668 223.181 1.884 226.119171 1.517 234.150513 0.462 251.17569 2.719 279.172272 0.793 308.197388 31.698999 421.281464 24.374001 END IONS BEGIN IONS TITLE=CCMSLIB00010140045 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140045 SCANS=10321 46.807682 0.559 46.810291 0.471 68.04924 28.155001 68.053474 0.708 68.055664 0.45 69.069656 3.194 71.072975 0.497 79.054131 1.248 81.069679 9.852 85.039352 1.01 86.096207 42.442001 93.069603 0.966 95.072685 0.761 96.044189 0.839 98.096275 4.232 109.064651 30.964001 109.071594 0.484 110.09626 100.0 110.103691 1.673 121.064667 0.753 125.107368 2.058 126.091232 0.545 129.102219 1.317 138.091278 1.115 153.10228 8.182 154.085907 0.45 171.112976 2.673 173.520966 0.939 173.527985 0.958 173.53154 0.507 185.1651 1.605 206.154221 0.68 213.160141 8.668 223.181046 1.884 226.119171 1.517 234.150513 0.462 251.17569 2.719 279.172272 0.793 308.197388 31.698999 421.281464 24.374001 END IONS BEGIN IONS TITLE=CCMSLIB00010140046 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140046 SCANS=10322 68.04924 28.155001 68.053474 0.708 68.055664 0.45 69.069656 3.194 71.072975 0.497 79.054131 1.248 81.069679 9.852 85.039352 1.01 86.096191 42.442001 93.069603 0.966 95.072685 0.761 96.044189 0.839 98.096275 4.232 109.064651 30.964001 109.071594 0.484 110.096252 100.0 110.103691 1.673 121.064667 0.753 125.107368 2.058 126.091232 0.545 129.102219 1.317 138.091278 1.115 153.10228 8.182 154.085907 0.45 171.113037 1.832 173.527496 0.906 173.53154 0.507 206.154221 0.68 226.119171 1.517 234.150513 0.462 279.172272 0.793 308.198273 1.208 END IONS BEGIN IONS TITLE=CCMSLIB00010140047 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140047 SCANS=10323 46.807682 2.294 46.810291 1.932 86.096481 3.425 110.09655 3.301 171.113098 3.759 173.528763 3.932 213.160339 30.569 251.176437 3.871 308.197632 93.844002 421.28186 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140048 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140048 SCANS=10324 86.096352 10.732 110.096481 9.36 171.1129 8.433 173.520966 2.963 173.527664 2.914 185.1651 5.063 213.159988 27.344999 223.181046 5.942 251.17543 8.579 308.197174 100.0 421.281006 69.292999 END IONS BEGIN IONS TITLE=CCMSLIB00010140049 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140049 SCANS=10325 68.049225 28.155001 68.053474 0.708 68.055664 0.45 69.069656 3.194 71.072975 0.497 79.054131 1.248 81.069664 9.852 85.039352 1.01 86.096176 42.442001 93.069565 0.966 95.072685 0.761 96.044189 0.839 98.096245 4.232 109.064644 30.964001 109.071594 0.484 110.096245 100.0 110.103691 1.673 121.064667 0.753 125.107346 2.058 126.091232 0.545 129.102219 1.317 138.091278 1.115 153.102295 8.182 154.085907 0.45 171.113037 1.832 173.527496 0.906 206.154221 0.68 226.119171 1.517 234.150513 0.462 279.172272 0.793 308.198273 1.208 END IONS BEGIN IONS TITLE=CCMSLIB00010140050 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140050 SCANS=10326 46.807682 2.294 46.810291 1.932 86.096481 3.425 110.09655 3.301 171.113098 3.759 213.160263 30.569 251.176437 3.871 308.19754 93.844002 421.281616 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140051 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Boceprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 INCHIAUX=LHHCSNFAOIFYRV-DOVBMPENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140051 SCANS=10327 86.09639 10.732 110.09655 9.36 171.1129 8.433 173.520966 2.963 185.1651 5.063 213.159943 27.344999 223.181046 5.942 251.17543 8.579 308.197021 100.0 421.280762 69.292999 END IONS BEGIN IONS TITLE=CCMSLIB00010140052 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140052 SCANS=10328 40.030884 0.081 43.029022 0.203 50.01519 3.006 51.023003 4.865 54.010086 0.372 54.046467 1.447 54.238396 0.198 55.017914 0.332 61.007336 0.423 62.015144 4.807 63.022964 29.945999 64.030792 8.029 65.038528 1.245 66.046356 2.547 68.025742 0.092 74.015114 1.406 75.022949 1.942 79.054245 0.076 81.033508 0.123 88.030869 0.101 89.034561 0.213 89.038589 79.114998 89.04113 0.969 89.044678 0.161 90.041924 0.182 90.046349 100.0 90.048943 1.808 90.052544 1.064 90.055878 0.744 90.059059 0.482 93.033508 0.1 94.041267 0.111 108.056816 0.295 121.028458 0.072 131.072998 0.269 149.094955 0.26 149.71077 0.106 149.713852 0.313 149.716507 0.349 149.72049 0.095 173.521622 0.166 173.524704 0.194 216.902359 0.443 216.928589 0.07 216.935165 0.185 216.938812 0.674 216.94136 0.367 216.951248 90.925003 216.960907 0.559 216.963654 0.484 216.967194 0.269 216.970642 0.131 216.98909 0.246 217.000977 0.422 233.978058 3.087 258.973083 0.193 275.972717 0.528 276.000092 31.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010140053 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140053 SCANS=10329 43.029022 0.341 54.238911 0.273 65.038338 0.775 66.046135 1.359 89.038292 11.719 89.044685 0.271 90.046104 74.299004 90.052559 1.788 90.055939 1.251 90.059059 0.81 108.056595 0.377 149.09523 0.262 173.52124 0.279 173.525406 0.287 216.902359 0.745 216.951263 100.0 216.98909 0.413 217.000977 0.71 233.978073 5.186 258.973083 0.324 275.972717 0.887 276.000092 52.966 END IONS BEGIN IONS TITLE=CCMSLIB00010140054 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140054 SCANS=10330 43.029022 0.459 65.038345 1.043 66.046143 1.829 89.038277 15.773 89.044685 0.365 90.046097 100.0 90.052567 2.407 90.055969 1.684 90.059059 1.091 108.056595 0.508 173.525406 0.386 216.951233 61.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010140055 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140055 SCANS=10331 54.238976 0.273 90.046295 2.287 216.902145 0.745 216.951294 100.0 216.989319 0.334 217.0009 0.71 233.978149 3.417 275.972626 0.322 276.000214 18.794001 END IONS BEGIN IONS TITLE=CCMSLIB00010140056 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140056 SCANS=10332 216.90271 0.687 216.951324 92.461998 217.00116 0.738 233.978043 9.792 258.973083 0.612 275.972748 1.675 276.000031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140057 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140057 SCANS=10333 54.238842 0.371 65.03833 0.491 66.046097 0.583 89.038376 1.614 90.046112 28.028999 90.052544 0.5 90.055832 0.493 149.09523 0.359 173.52124 0.383 216.902451 0.587 216.951187 100.0 216.988892 0.568 217.000946 0.679 233.977936 0.635 276.000244 1.809 END IONS BEGIN IONS TITLE=CCMSLIB00010140058 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140058 SCANS=10334 43.029026 0.459 65.038338 1.043 66.046143 1.829 89.038277 15.773 89.044685 0.365 90.046089 100.0 90.052567 2.407 90.055962 1.684 90.059052 1.091 108.056587 0.508 173.525406 0.386 216.951248 61.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010140059 PEPMASS=275.999 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=MCE-DRUG NAME=Iobenguane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCc1cc(I)ccc1 INCHI=InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) INCHIAUX=PDWUPXJEEYOOTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140059 SCANS=10335 216.90271 0.687 216.951385 92.461998 217.00116 0.738 233.978104 9.792 258.973083 0.612 275.972748 1.675 276.000214 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140060 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140060 SCANS=10336 40.354977 1.507 40.357143 2.133 41.038654 0.615 42.033901 8.469 51.023003 9.416 53.038631 1.074 54.033821 1.282 55.054272 7.354 56.0495 9.719 63.022957 1.138 65.038605 1.61 67.041656 2.237 67.054291 1.74 68.049477 4.898 69.057289 2.45 69.069901 0.969 77.038612 6.547 79.05423 6.072 80.049561 2.385 81.06987 21.688 82.065109 65.177002 82.070068 1.032 89.038589 1.529 91.05423 17.209999 93.070061 0.743 95.049164 7.722 95.073402 0.865 105.033485 42.523998 105.044762 1.111 108.080864 1.151 110.09639 71.817001 115.054276 53.007 128.107193 2.866 130.065277 5.379 132.0811 1.144 149.708954 0.655 149.711319 0.394 149.715088 1.553 149.717361 1.079 149.72052 0.373 149.723862 0.498 149.729675 0.359 152.062164 1.33 154.086227 2.579 158.060318 6.884 165.070267 3.164 173.516327 0.679 173.520325 0.866 173.523956 1.195 173.526169 0.618 176.062347 0.773 176.071396 1.569 177.070053 0.61 178.078064 28.165001 191.086044 1.831 193.101471 50.067001 236.107422 4.323 363.206696 100.0 363.257629 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010140061 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140061 SCANS=10337 40.354977 1.507 40.357143 2.133 42.033897 8.469 53.038601 1.074 54.033783 1.282 55.054268 7.354 56.049496 9.719 67.041618 1.062 67.054291 1.74 68.049477 4.898 69.057289 2.45 69.069901 0.969 77.038696 1.128 79.054237 6.072 80.049644 1.399 81.069862 21.688 82.065094 65.177002 82.070068 1.032 91.054214 17.209999 93.070061 0.743 95.049164 3.414 95.073402 0.865 105.03347 42.523998 108.080864 1.151 110.096329 71.817001 115.054283 53.007 128.107193 2.866 130.065277 5.379 132.0811 1.144 154.086227 2.579 158.060318 6.884 165.070328 3.164 173.516327 0.679 173.51973 0.866 173.522324 0.839 176.071396 1.569 178.078156 28.165001 191.086105 1.831 193.101562 50.067001 236.107437 4.323 363.206696 100.0 363.257629 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010140062 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140062 SCANS=10338 42.033901 11.792 53.038601 1.496 54.033783 1.785 55.054268 10.24 56.049515 13.533 67.041618 1.478 67.054291 2.423 68.049477 6.82 69.057289 3.411 69.069901 1.349 77.038696 1.57 79.054237 8.454 80.049644 1.948 81.069885 30.198999 82.065125 90.753998 82.070068 1.436 91.05423 23.962999 93.070061 1.035 95.049164 4.754 95.073402 1.204 105.033516 59.212002 108.080864 1.602 110.096504 100.0 115.054291 73.807999 128.107193 3.991 130.065277 7.49 132.0811 1.593 154.086517 3.591 158.060364 9.585 165.070328 4.406 173.51973 1.206 176.071396 2.185 178.078156 39.216999 191.086105 2.55 193.101608 69.714996 236.107742 2.721 END IONS BEGIN IONS TITLE=CCMSLIB00010140063 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140063 SCANS=10339 40.354977 1.507 40.357159 2.133 110.096069 8.502 173.516327 0.679 236.107193 1.415 363.206757 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140064 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140064 SCANS=10340 40.35498 1.433 40.357121 1.902 82.064735 1.677 105.032974 2.479 110.095985 30.412001 154.08577 2.271 173.522324 1.042 193.100922 3.482 236.107193 5.37 363.206573 100.0 363.257629 0.989 END IONS BEGIN IONS TITLE=CCMSLIB00010140065 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140065 SCANS=10341 42.033833 3.079 56.049301 4.869 81.069618 6.843 82.06488 37.108002 91.054039 7.676 105.033348 42.210999 110.096268 100.0 115.054123 13.905 154.086288 5.663 158.059998 3.967 178.078278 5.103 193.101501 61.848999 236.107849 8.235 363.20816 3.963 END IONS BEGIN IONS TITLE=CCMSLIB00010140066 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140066 SCANS=10342 42.033916 11.792 53.038601 1.496 54.033783 1.785 55.054291 10.24 56.049541 13.533 67.041618 1.478 67.054291 2.423 68.049477 6.82 69.057289 3.411 69.069901 1.349 77.038696 1.57 79.054253 8.454 80.049644 1.948 81.069908 30.198999 82.065155 90.753998 82.070068 1.436 91.05426 23.962999 93.070061 1.035 95.049164 4.754 95.073402 1.204 105.033546 59.212002 108.080864 1.602 110.096535 100.0 115.054321 73.807999 128.107193 3.991 130.065292 7.49 132.0811 1.593 154.086517 3.591 158.060364 9.585 165.070328 4.406 173.519913 1.206 176.071396 2.185 178.078171 39.216999 191.086105 2.55 193.101624 69.714996 236.107742 2.721 END IONS BEGIN IONS TITLE=CCMSLIB00010140067 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140067 SCANS=10343 40.35498 1.433 40.357121 1.902 82.064735 1.677 105.032974 2.479 110.09597 30.412001 154.08577 2.271 173.522324 1.042 193.100922 3.482 236.106964 5.37 363.206573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140068 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140068 SCANS=10344 41.357792 0.568 41.359997 0.67 42.03381 4.139 44.049438 16.530001 44.051788 0.381 45.057259 0.98 51.023041 0.162 56.049404 2.408 56.964821 0.293 57.05722 3.188 58.064983 2.161 70.064987 9.967 72.075417 0.464 72.080528 100.0 72.085335 1.841 72.087685 1.714 72.089928 1.022 72.092812 0.495 77.038612 0.229 87.929054 0.888 91.054024 2.849 95.049133 0.173 102.046356 0.169 105.069839 0.764 107.048752 0.397 112.978447 0.443 127.054146 0.191 128.062042 2.297 128.96814 1.187 129.069855 3.716 130.989227 0.196 146.978897 0.572 149.684647 0.145 149.695969 0.169 149.699509 0.2 149.70311 0.326 149.707108 0.478 149.710922 0.482 149.715424 0.904 149.718918 0.648 149.723038 0.555 149.726898 0.406 149.730774 0.315 149.734604 0.176 149.741852 0.145 164.988983 0.33 167.085754 0.408 173.519943 0.406 173.522491 0.453 173.52594 0.208 173.528336 0.44 178.077942 1.212 179.085983 0.43 190.992508 0.207 191.085754 0.69 193.101562 0.388 207.080933 0.6 207.116959 0.545 253.101639 0.373 294.014587 0.513 372.232422 34.151001 END IONS BEGIN IONS TITLE=CCMSLIB00010140069 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140069 SCANS=10345 41.357792 0.568 41.359997 0.67 42.03381 4.139 44.049438 16.530001 44.051788 0.381 45.057259 0.98 56.049404 2.408 57.05722 3.188 58.064983 2.161 70.064987 9.967 72.075417 0.464 72.080528 100.0 72.085335 1.841 72.087685 1.714 72.089928 1.022 72.092812 0.495 91.054024 2.849 105.069839 0.764 107.048752 0.397 128.061996 0.778 129.069809 3.716 146.979034 0.516 164.988983 0.33 167.085754 0.408 173.519943 0.406 173.52301 0.453 173.528336 0.44 178.077942 1.212 179.085983 0.43 191.085754 0.69 193.101562 0.388 207.080933 0.6 207.116959 0.545 253.101639 0.373 294.014587 0.513 372.232422 34.151001 END IONS BEGIN IONS TITLE=CCMSLIB00010140070 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140070 SCANS=10346 44.049377 2.326 58.064953 2.352 70.064934 1.661 72.080521 100.0 72.085342 2.206 72.087746 2.177 91.053764 1.224 129.069702 3.076 173.52301 1.098 207.117355 1.196 372.233032 4.24 END IONS BEGIN IONS TITLE=CCMSLIB00010140071 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140071 SCANS=10347 42.03381 4.139 44.049446 16.530001 44.051788 0.381 45.057259 0.98 56.049404 2.408 57.05722 3.188 58.065079 2.161 70.064987 9.967 72.075447 0.464 72.080612 100.0 72.085312 1.841 72.087746 1.714 72.089928 1.022 72.092812 0.495 91.054115 2.849 105.069839 0.764 107.048752 0.397 128.061996 0.778 129.069931 3.716 146.979034 0.516 164.988983 0.33 167.085754 0.408 173.519424 0.328 173.528854 0.336 178.077942 1.212 179.085983 0.43 191.085754 0.69 193.101562 0.388 207.080933 0.6 253.101639 0.373 END IONS BEGIN IONS TITLE=CCMSLIB00010140072 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140072 SCANS=10348 41.357735 1.664 41.359993 1.963 58.064964 1.13 72.080383 50.784 72.085335 1.363 72.087532 1.217 173.520355 1.19 294.014587 1.501 372.23233 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140073 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140073 SCANS=10349 41.35788 0.68 41.360004 0.993 44.049309 0.798 58.06485 2.264 72.075371 0.722 72.080406 100.0 72.08535 2.752 72.087608 2.481 72.089935 0.96 91.053772 0.991 129.069519 1.904 173.527939 0.839 207.116592 1.038 372.232513 48.240002 END IONS BEGIN IONS TITLE=CCMSLIB00010140074 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140074 SCANS=10350 42.033817 4.139 44.049454 16.530001 44.051788 0.381 45.057236 0.98 56.049427 2.408 57.057232 3.188 58.065083 2.161 70.065002 9.967 72.075447 0.464 72.080627 100.0 72.08532 1.841 72.087753 1.714 72.089928 1.022 72.092812 0.495 91.054138 2.849 105.069839 0.764 107.048752 0.397 128.061996 0.778 129.069946 3.716 146.979034 0.516 164.988983 0.33 167.085754 0.408 173.519424 0.328 178.077942 1.212 179.085983 0.43 191.085754 0.69 193.101562 0.388 207.080933 0.6 253.101639 0.373 END IONS BEGIN IONS TITLE=CCMSLIB00010140075 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010140075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140075 SCANS=10351 41.35788 0.68 41.360004 0.993 44.049309 0.798 58.06485 2.264 72.075371 0.722 72.080406 100.0 72.08535 2.752 72.087608 2.481 72.089935 0.96 91.053772 0.991 129.069489 1.904 207.116592 1.038 372.232513 48.240002 END IONS BEGIN IONS TITLE=CCMSLIB00010140076 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140076 SCANS=10352 42.03392 0.622 43.029156 1.791 43.768341 0.264 51.023003 1.234 52.018257 0.651 53.038651 0.515 54.033886 1.749 55.02914 0.204 64.030785 0.176 65.013458 0.302 65.038612 7.441 66.021271 0.862 67.029068 0.207 67.041656 0.232 70.039978 0.133 77.038605 4.766 78.033852 0.402 78.04644 0.898 79.029091 3.162 79.054245 11.03 79.056305 0.149 80.024315 2.57 80.049484 0.246 81.044716 0.199 91.016586 0.132 91.041679 0.604 94.039955 0.208 95.049187 5.757 96.044426 0.68 104.02433 0.362 105.044785 0.756 106.040024 6.186 106.06517 6.011 107.035347 0.195 108.055672 0.844 121.050911 6.665 122.046211 0.154 123.066635 0.165 124.050575 0.853 131.035248 0.255 133.050934 30.135 133.053345 0.231 133.055588 0.238 134.046249 1.417 134.054153 0.21 134.060043 58.337002 134.062439 0.606 134.066086 0.421 134.069305 0.855 134.07222 0.325 134.083893 0.464 135.066528 0.551 146.046188 0.57 148.061844 11.489 149.715347 0.852 158.046219 0.641 159.05397 0.14 160.061951 2.088 163.072769 0.291 173.52211 0.491 173.523972 0.506 173.52858 0.442 173.530731 0.372 175.036804 0.608 175.058838 0.136 175.061646 0.155 175.063782 0.315 175.065033 0.546 175.072891 100.0 175.081848 0.691 175.084488 0.259 175.089447 0.215 175.109131 0.557 176.057098 0.136 176.062836 0.306 176.080811 12.472 177.088638 4.758 308.125702 62.109001 308.207794 0.319 326.136414 0.283 455.177521 1.089 END IONS BEGIN IONS TITLE=CCMSLIB00010140077 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140077 SCANS=10353 79.053925 0.893 106.039749 0.46 106.064949 1.447 121.050751 0.615 133.050888 5.297 134.059982 62.25 134.069305 0.912 134.07222 0.347 134.083893 0.495 135.066498 0.588 148.061874 1.663 160.061966 2.228 163.072769 0.311 173.522461 0.524 173.52858 0.472 173.530731 0.397 175.036804 0.649 175.072937 100.0 175.109131 0.594 176.062836 0.327 176.080811 13.309 177.088684 5.077 308.125702 66.275002 308.207794 0.34 326.136414 0.302 455.177521 1.162 END IONS BEGIN IONS TITLE=CCMSLIB00010140078 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140078 SCANS=10354 79.053925 0.893 106.039749 0.46 106.064949 1.447 121.050751 0.615 133.050888 5.297 134.059967 62.25 134.069443 0.912 134.083893 0.495 135.066498 0.588 148.061874 1.663 160.061966 2.228 163.072769 0.311 173.52858 0.472 175.036804 0.649 175.072937 100.0 175.109131 0.594 176.062836 0.327 176.080826 13.309 177.088684 5.077 308.127472 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010140079 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140079 SCANS=10355 134.060028 36.123001 134.06897 0.588 134.07222 0.583 173.530731 0.667 175.072937 28.620001 176.080475 1.049 177.088654 1.688 308.125671 100.0 308.207794 0.572 END IONS BEGIN IONS TITLE=CCMSLIB00010140080 PEPMASS=455.179 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=MCE-DRUG NAME=methotrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 INCHIAUX=FBOZXECLQNJBKD-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140080 SCANS=10356 134.059845 2.78 173.522461 0.79 175.072937 5.102 308.125732 100.0 326.136414 0.456 455.177521 1.753 END IONS BEGIN IONS TITLE=CCMSLIB00010140081 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140081 SCANS=10357 42.03376 1.158 43.041645 0.348 44.049351 0.503 56.049206 0.457 58.064934 65.433998 58.068417 1.939 58.07172 0.714 63.022934 0.2 65.038567 0.187 71.072639 0.651 86.096146 100.0 86.102066 2.236 86.105591 2.064 86.10836 0.935 87.022942 0.157 89.038559 0.451 90.046364 0.381 91.054192 0.568 107.085464 0.171 113.038536 0.186 115.05423 0.175 139.054199 0.431 140.049469 0.189 149.70108 0.143 149.708908 0.273 149.713531 0.342 149.716309 0.61 149.723679 0.274 163.054321 0.164 164.062195 0.146 165.069992 1.812 166.065216 0.255 166.077789 0.273 167.073044 0.951 173.523407 0.324 173.525909 0.232 173.527634 0.282 173.530441 0.288 190.065262 0.312 191.073044 2.149 192.080872 3.267 193.083298 0.134 193.088715 11.359 204.081085 0.201 206.096664 0.193 207.104675 0.155 208.112335 9.494 236.143616 3.389 281.201904 10.799 END IONS BEGIN IONS TITLE=CCMSLIB00010140082 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140082 SCANS=10358 42.03376 1.158 43.041645 0.348 44.049351 0.503 56.049206 0.457 58.064934 65.433998 58.068417 1.939 58.07172 0.714 71.072639 0.651 86.096146 100.0 86.102066 2.236 86.105591 2.064 86.10836 0.935 173.528091 0.282 173.530441 0.288 193.088852 5.693 208.112518 4.283 236.143845 1.527 281.201904 10.799 END IONS BEGIN IONS TITLE=CCMSLIB00010140083 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140083 SCANS=10359 42.03376 1.769 43.041645 0.532 44.049351 0.769 56.049206 0.699 58.064919 100.0 58.068436 2.963 58.07172 1.09 71.072639 0.994 86.09613 59.535999 86.102211 1.002 86.10556 1.076 193.088852 8.7 208.112518 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010140084 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140084 SCANS=10360 58.064987 31.629 58.068344 0.681 86.096222 100.0 86.101883 1.138 86.105789 1.509 86.108376 0.869 173.530441 0.288 208.112656 4.284 236.144226 1.494 281.202362 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010140085 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140085 SCANS=10361 58.064892 14.482 58.068447 0.45 86.096077 100.0 86.102112 2.236 86.105453 2.064 86.108353 0.935 173.528091 0.282 208.112152 1.589 236.143478 1.527 281.201874 10.799 END IONS BEGIN IONS TITLE=CCMSLIB00010140086 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140086 SCANS=10362 42.033722 1.769 43.041645 0.532 44.049351 0.769 56.049206 0.699 58.064903 100.0 58.068439 2.963 58.07008 2.472 58.07172 1.09 71.072639 0.994 86.096115 59.535999 86.102211 1.002 86.10556 1.076 193.088821 8.7 208.112503 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010140087 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140087 SCANS=10363 58.064999 31.629 58.068344 0.681 58.070194 0.61 86.096237 100.0 86.101776 1.138 86.105789 1.509 86.108376 0.869 208.112686 4.284 236.144196 1.494 281.202271 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010140088 PEPMASS=281.201 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=MCE-DRUG NAME=imipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140088 SCANS=10364 58.064869 14.482 58.068447 0.45 58.070026 0.369 86.096039 100.0 86.102112 2.236 86.105453 2.064 86.108353 0.935 208.112152 1.589 236.143478 1.527 281.201782 10.799 END IONS BEGIN IONS TITLE=CCMSLIB00010140089 PEPMASS=361.139 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=MCE-DRUG NAME=nitrendipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140089 SCANS=10365 42.03389 2.038 67.017792 40.087002 79.021072 4.838 84.044365 7.942 99.044006 19.125 108.044418 2.654 118.041313 2.716 128.062164 4.345 129.069855 2.636 134.060074 5.501 139.054276 4.831 140.062119 8.531 140.070709 19.846001 141.069931 4.811 149.715698 13.367 149.718307 3.617 152.062286 2.718 153.069824 4.551 154.065308 1.944 155.049118 2.788 165.069992 2.183 166.065292 3.336 166.086578 8.371 167.073044 3.896 168.057098 8.114 168.081085 10.319 173.521378 4.714 173.523376 5.642 173.526291 5.674 176.034729 4.43 179.07312 2.379 180.081039 24.159 181.088989 12.635 182.096695 12.858 183.104614 5.287 186.055054 6.146 193.088593 2.003 194.060013 2.118 195.067856 2.485 196.076263 4.439 197.083694 2.504 197.120056 3.533 198.091629 4.831 200.034637 2.834 208.075989 16.521999 209.084 21.028999 210.091782 24.309 211.099365 9.556 214.050232 2.093 225.078964 2.527 226.086731 20.555 227.08168 5.013 227.085526 5.683 228.089539 2.522 236.070923 5.409 237.078766 4.385 238.073822 2.861 240.089478 3.162 240.101852 2.095 241.061111 1.95 241.073669 4.323 253.073883 5.305 254.081696 10.392 255.076645 5.347 255.087463 7.35 257.092102 4.976 267.089447 3.435 268.097076 9.981 269.105042 16.205 283.071411 6.924 298.095062 3.012 301.082214 6.607 315.097778 100.0 329.113281 66.491997 361.139343 8.991 END IONS BEGIN IONS TITLE=CCMSLIB00010140090 PEPMASS=361.139 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=MCE-DRUG NAME=nitrendipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140090 SCANS=10366 67.017693 24.964001 79.021072 5.538 84.044365 9.093 99.043945 17.24 134.060028 6.297 140.070984 5.104 166.086578 9.584 168.057098 9.29 168.081146 11.814 173.521378 5.397 173.526642 6.496 176.034988 5.072 180.081161 11.582 181.08934 10.706 182.09671 14.72 183.104675 6.053 186.054977 4.943 196.076599 5.082 208.075912 11.409 209.084244 24.075001 210.091858 27.83 211.099426 9.089 226.086868 21.605 227.085526 6.506 236.070892 5.202 241.073669 4.949 253.074051 6.073 254.081848 11.898 255.087463 8.415 283.070374 4.594 315.097961 100.0 329.113312 71.790001 361.139343 10.293 END IONS BEGIN IONS TITLE=CCMSLIB00010140091 PEPMASS=361.139 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=MCE-DRUG NAME=nitrendipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140091 SCANS=10367 67.017693 89.703003 79.021072 19.9 84.044365 32.673 99.043945 61.948002 134.060028 22.628 140.070984 18.339001 166.086578 34.436001 168.057098 33.380001 168.081146 42.451 176.034988 18.225 180.081161 41.617001 181.08934 38.469002 182.09671 52.894001 183.104675 21.749001 186.054977 17.763 196.076599 18.259001 208.075912 40.994999 209.084244 86.507004 210.091858 100.0 211.099426 32.659 226.086868 77.632004 227.085526 23.379 236.070892 18.693001 241.073669 17.784 253.074051 21.823 254.081848 42.750999 255.087463 30.237 END IONS BEGIN IONS TITLE=CCMSLIB00010140092 PEPMASS=361.139 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=MCE-DRUG NAME=nitrendipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140092 SCANS=10368 173.521378 5.397 315.097992 100.0 329.113312 71.790001 361.139343 10.293 END IONS BEGIN IONS TITLE=CCMSLIB00010140093 PEPMASS=361.139 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=MCE-DRUG NAME=nitrendipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140093 SCANS=10369 173.526642 6.847 283.070374 4.842 315.0979 100.0 329.113312 70.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010140094 PEPMASS=387.18 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=MCE-DRUG NAME=TOFOGLIFLOZIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 INCHIAUX=VWVKUNOPTJGDOB-BDHVOXNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140094 SCANS=10370 41.038654 1.221 45.033421 5.149 51.022964 1.56 61.028217 1.143 65.038582 6.897 73.028137 2.111 77.038567 4.646 78.046394 8.733 79.054184 6.244 85.028229 1.758 91.054199 43.494999 93.069901 2.339 95.049133 5.592 103.038574 4.187 103.054222 7.47 104.062057 11.025 105.044754 0.802 105.069801 10.795 115.054276 2.372 117.069855 13.166 119.083046 0.526 119.085487 100.0 119.090576 0.878 131.049225 0.651 133.064789 17.601999 149.712708 3.238 149.715668 3.864 149.717804 2.025 161.059814 0.959 165.070068 1.239 173.520096 1.642 173.523956 1.961 173.53154 1.324 178.078308 1.51 180.093079 2.168 191.085693 2.735 192.093552 2.439 221.132797 2.884 235.148315 0.681 237.127853 3.749 239.143387 21.912001 249.127716 2.062 263.14386 1.479 267.128601 0.474 267.138306 33.973 291.138367 2.753 305.1539 0.651 351.159332 3.674 369.170776 2.74 END IONS BEGIN IONS TITLE=CCMSLIB00010140095 PEPMASS=387.18 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=MCE-DRUG NAME=TOFOGLIFLOZIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 INCHIAUX=VWVKUNOPTJGDOB-BDHVOXNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140095 SCANS=10371 45.033421 9.944 61.028217 2.207 73.028137 4.078 79.053917 2.492 85.028145 3.395 91.054008 21.709999 103.038574 8.087 105.069611 10.042 117.069756 8.479 119.08532 100.0 133.064758 12.296 149.712646 6.254 173.520096 3.172 173.53154 2.557 178.078644 2.392 180.093079 4.187 192.093613 4.71 221.132629 4.179 237.127853 7.242 239.143326 4.879 263.144379 2.856 267.138336 59.537998 291.138367 5.317 351.159454 7.095 369.170776 5.292 END IONS BEGIN IONS TITLE=CCMSLIB00010140096 PEPMASS=387.18 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=MCE-DRUG NAME=TOFOGLIFLOZIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 INCHIAUX=VWVKUNOPTJGDOB-BDHVOXNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140096 SCANS=10372 45.033421 9.944 61.028217 2.207 73.028137 4.078 79.053917 2.492 85.02803 2.819 91.054008 21.709999 105.069611 10.042 117.069756 8.479 119.085373 100.0 133.064758 12.296 173.53154 2.557 178.078644 2.392 180.093079 4.187 192.093613 4.71 221.132629 4.179 END IONS BEGIN IONS TITLE=CCMSLIB00010140097 PEPMASS=387.18 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=MCE-DRUG NAME=TOFOGLIFLOZIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 INCHIAUX=VWVKUNOPTJGDOB-BDHVOXNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140097 SCANS=10373 103.038498 5.293 119.085121 22.663 173.520096 5.327 237.12793 5.474 267.138306 100.0 291.138458 8.93 351.15979 11.917 369.170776 8.889 END IONS BEGIN IONS TITLE=CCMSLIB00010140098 PEPMASS=387.18 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=MCE-DRUG NAME=TOFOGLIFLOZIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 INCHIAUX=VWVKUNOPTJGDOB-BDHVOXNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140098 SCANS=10374 85.028244 6.786 103.038605 16.163 119.085213 49.173 149.712646 12.499 237.127823 14.475 239.143326 9.751 263.144379 5.708 267.138397 100.0 291.138275 10.294 351.159058 11.438 END IONS BEGIN IONS TITLE=CCMSLIB00010140099 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140099 SCANS=10375 42.03371 0.756 44.979416 0.397 55.260693 0.201 56.964638 0.563 57.069695 0.414 58.064888 3.016 68.979332 1.481 70.064819 4.899 72.080589 0.423 84.080437 3.798 85.088249 1.769 91.054199 0.252 92.97937 0.383 103.054214 0.447 115.054184 1.105 121.010567 0.247 125.015327 0.215 128.061981 1.249 131.001099 0.368 149.012466 0.361 149.015259 0.78 149.038696 0.235 149.698868 0.193 149.704773 0.327 149.70845 0.32 149.711395 0.19 149.713257 0.744 149.71608 0.912 149.719208 0.589 149.720551 0.209 149.724518 0.472 149.726959 0.334 149.734146 0.197 150.046463 2.234 151.054291 3.131 152.062042 18.205 154.97142 0.194 159.026337 0.321 162.023178 0.577 163.054291 3.964 164.062134 3.031 165.069977 0.466 169.010956 0.778 169.064926 4.572 170.018661 0.344 171.026413 0.274 173.518585 0.388 173.521622 0.302 173.523804 0.728 173.526169 0.214 173.527512 0.719 174.04657 1.135 175.054413 1.722 176.062225 12.973 177.070053 2.505 179.060562 0.814 184.034256 0.254 186.02327 0.748 187.054398 2.991 188.06221 3.266 189.069992 18.34 190.077881 0.271 191.085648 0.401 192.988022 0.308 193.065018 1.635 194.018677 0.321 195.026428 10.749 196.034241 15.697 198.0466 0.847 199.031036 12.63 199.054382 1.081 200.062241 10.065 201.070084 5.48 202.077866 21.636999 203.06073 0.255 203.085693 7.599 206.018738 0.227 208.034363 0.882 210.050125 2.179 212.039703 0.396 219.026581 1.492 219.080826 0.207 220.034424 5.924 221.025711 0.288 221.029419 0.574 221.032257 0.726 221.037292 0.36 221.042191 100.0 221.052216 0.397 221.054947 0.633 230.9897 0.277 231.003204 45.012001 231.016876 0.207 231.026779 0.233 232.034409 9.223 233.042206 3.279 234.050018 27.413 235.0578 26.617001 235.071564 0.21 236.065613 20.33 237.046768 0.21 237.073364 0.415 238.054596 7.844 245.01889 1.657 255.003265 2.503 256.010986 2.061 269.018555 0.271 271.034485 34.574001 273.050262 2.106 316.09259 20.02 316.321686 0.894 END IONS BEGIN IONS TITLE=CCMSLIB00010140100 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140100 SCANS=10376 42.03371 3.776 56.964638 2.812 57.069695 2.068 58.064888 15.065 70.064819 24.471001 72.080589 2.113 84.080437 18.969999 85.088249 8.835 128.061951 2.392 131.001099 1.839 149.012466 1.804 173.518585 1.936 173.522842 2.662 173.528214 3.594 192.98848 1.538 202.077744 3.053 203.085815 8.404 210.050125 10.885 212.039703 1.977 221.042252 44.297001 231.003357 53.738998 234.05011 10.244 235.057999 22.209999 236.065674 23.875999 238.054749 14.233 245.018936 8.278 255.00412 1.936 256.011139 4.47 271.03476 29.163 273.050262 10.519 316.09259 100.0 316.321686 4.465 END IONS BEGIN IONS TITLE=CCMSLIB00010140101 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140101 SCANS=10377 42.033718 8.525 56.964638 6.348 57.069664 4.668 58.064861 26.028 70.064827 55.242001 84.08046 42.823002 85.088272 11.749 149.013199 4.073 173.518585 4.37 173.527939 8.112 202.077744 6.893 203.085861 18.971001 210.050156 24.573999 212.039703 4.464 221.042297 100.0 231.003418 98.75 234.050171 23.125999 235.058136 49.018002 236.06601 15.344 238.055069 18.823 245.018707 6.681 255.00412 4.371 256.010986 4.752 END IONS BEGIN IONS TITLE=CCMSLIB00010140102 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140102 SCANS=10378 58.064976 5.709 84.080399 4.189 173.523514 2.662 231.00354 10.587 236.065735 2.976 271.034729 29.163 273.050262 10.519 316.09259 100.0 316.321686 4.465 END IONS BEGIN IONS TITLE=CCMSLIB00010140103 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140103 SCANS=10379 42.033699 4.323 57.069729 3.247 58.064877 28.034 70.064812 34.244999 72.080589 3.933 84.080429 34.231998 85.088234 16.440001 128.061951 4.452 131.001099 3.422 149.011688 3.1 173.521942 3.664 173.528671 4.002 192.98848 2.863 203.085724 7.971 210.050064 13.121 221.042191 44.832001 231.003265 100.0 234.050003 8.487 235.057861 41.328999 236.065582 44.43 238.054565 26.485001 245.019028 15.404 256.01123 8.318 271.03479 37.129002 END IONS BEGIN IONS TITLE=CCMSLIB00010140104 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140104 SCANS=10380 42.033684 8.525 58.064861 26.028 70.064835 55.242001 84.080467 42.823002 85.088257 11.749 173.527939 8.112 202.077682 6.893 203.085754 18.971001 210.050095 21.698999 212.039703 4.464 221.042282 100.0 231.003403 98.75 234.050293 23.125999 235.05806 49.018002 236.065979 11.783 238.054962 18.823 245.018631 6.681 255.00412 4.371 256.011169 4.752 END IONS BEGIN IONS TITLE=CCMSLIB00010140105 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140105 SCANS=10381 58.065044 5.709 84.080399 4.189 173.523514 2.662 231.003418 10.587 236.065735 2.976 271.034698 29.163 273.050293 10.519 316.092438 100.0 316.321167 4.465 END IONS BEGIN IONS TITLE=CCMSLIB00010140106 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140106 SCANS=10382 42.033699 4.323 58.064873 28.034 70.064796 34.244999 72.080551 3.933 84.080414 34.231998 85.088188 16.440001 128.062027 4.452 173.528671 4.002 203.085983 7.971 210.049988 13.121 221.042191 44.832001 231.003204 100.0 234.04985 8.487 235.057846 41.328999 236.065567 44.43 238.054565 26.485001 245.019043 15.404 256.0112 8.318 271.034729 37.129002 END IONS BEGIN IONS TITLE=CCMSLIB00010140107 PEPMASS=320.143 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=MCE-DRUG NAME=H-1152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cncc2c1c(S(=O)(=O)N1CCCNC[C@@H]1C)ccc2 INCHI=InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=AWDORCFLUJZUQS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140107 SCANS=10383 41.038601 1.337 42.033878 9.841 43.041744 0.381 43.05415 0.484 44.049507 14.839 51.022972 0.7 54.033863 0.284 55.017914 0.287 56.049419 6.654 57.057175 4.222 58.052551 0.256 58.06498 34.192001 58.068417 0.941 58.071774 0.522 62.015114 0.855 63.02293 9.308 64.030838 0.212 65.038574 7.432 68.049332 1.226 69.044777 0.206 69.057274 0.528 70.064972 16.966 71.060364 5.432 71.072777 3.534 72.080589 11.907 74.015083 0.48 75.022911 0.968 76.030731 0.287 77.038536 0.972 78.046333 0.361 79.054214 1.904 80.049477 0.318 82.064949 2.325 83.060356 35.964001 83.063248 0.39 83.07283 0.459 84.06813 0.333 84.08062 6.055 84.959496 5.307 85.075882 1.551 85.088409 0.537 85.962959 0.409 86.015083 0.334 86.096298 0.557 87.022926 1.05 88.030731 1.206 89.038551 11.488 90.033798 0.231 90.046394 3.486 91.054199 5.385 92.0494 0.256 94.065094 0.59 95.049103 1.301 96.080597 1.263 97.075981 2.755 98.015022 0.308 98.096367 6.309 99.022934 0.24 99.091629 87.153999 99.095467 0.819 99.098289 0.361 102.046356 0.807 102.970222 1.129 103.054192 2.118 105.044601 0.24 105.069878 2.581 107.049149 0.262 110.060097 0.182 111.02282 0.293 111.091637 4.406 112.099442 46.162998 112.102997 0.483 113.038551 2.933 113.107262 11.055 114.046379 1.496 115.054214 47.974998 115.056358 0.479 115.058907 0.374 116.049469 3.754 116.06205 2.438 117.057297 5.821 117.069855 1.401 118.065102 1.787 119.049004 0.51 122.015144 0.349 125.038528 0.217 126.046371 0.408 128.049438 0.859 129.044662 0.409 129.057205 0.328 130.065155 4.505 131.049194 0.466 131.072968 4.296 132.056961 0.295 132.08078 3.242 133.06485 0.34 134.060043 0.609 139.054245 0.938 140.049484 1.99 141.057281 9.944 142.062286 0.332 142.065155 55.610001 142.067642 0.555 142.07164 0.374 143.064697 0.278 143.067261 1.218 143.070068 1.293 143.072983 100.0 143.075562 1.153 143.079285 0.714 144.07785 0.254 144.080872 15.959 145.010773 0.502 145.052261 0.754 146.06012 10.665 147.02655 0.199 147.067932 0.951 149.7155 0.951 149.718124 0.592 150.046432 1.091 151.049805 0.261 151.054443 0.227 152.053055 0.172 152.062103 0.945 156.081467 0.442 159.013748 0.417 159.067947 6.004 160.075745 33.673 160.0914 0.433 161.038773 0.234 162.055145 0.935 162.973724 0.986 163.054306 1.28 163.976242 0.496 164.057709 0.226 165.061203 0.352 165.069992 0.622 166.065201 1.031 167.060257 0.187 167.073059 1.413 168.068314 1.034 168.080963 2.527 169.06488 0.189 169.076065 0.693 170.060059 0.23 170.071411 5.072 170.084152 2.164 170.098465 0.418 173.523849 0.542 173.526169 0.451 174.03772 1.77 175.06308 0.658 180.984436 2.554 181.987228 1.572 184.099625 0.229 185.107498 1.65 190.032379 1.631 191.040421 0.414 192.048141 0.578 198.99527 0.405 206.027527 3.303 208.043198 9.92 211.037781 0.195 212.046005 0.526 223.03511 0.706 223.053894 4.912 234.004105 0.555 234.997604 2.367 235.054291 3.77 237.054977 0.775 238.062988 1.01 240.052704 0.695 249.011719 0.942 249.022766 0.239 249.054337 0.36 249.069443 56.408001 249.081039 0.217 249.084564 0.356 258.995789 0.197 263.085754 4.269 275.030304 1.249 277.102051 0.511 320.051361 0.409 320.092865 3.589 320.143738 83.109001 END IONS BEGIN IONS TITLE=CCMSLIB00010140108 PEPMASS=320.143 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=MCE-DRUG NAME=H-1152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cncc2c1c(S(=O)(=O)N1CCCNC[C@@H]1C)ccc2 INCHI=InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=AWDORCFLUJZUQS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140108 SCANS=10384 41.03846 0.902 42.033756 3.03 43.05415 0.582 44.049393 7.008 56.049335 8.006 57.057156 5.08 58.064972 41.140999 58.068417 1.132 58.071774 0.628 68.049278 1.475 70.064926 20.414 71.060379 0.489 71.072777 4.252 72.080589 14.327 82.064896 2.798 83.06012 0.839 84.080574 7.285 84.959496 6.385 85.075859 1.866 85.088409 0.646 85.962959 0.493 86.096298 0.67 96.080574 1.52 97.075806 0.628 98.096275 7.591 99.091515 42.528999 99.098289 0.434 102.970222 1.359 111.091576 2.751 112.09938 21.441 113.107246 13.302 115.054123 7.207 118.065018 2.151 142.065262 8.211 143.073013 59.199001 144.080826 8.152 146.060104 8.5 147.067917 1.144 149.719055 0.712 156.081467 0.532 159.067978 1.138 160.075851 15.873 160.0914 0.521 162.973724 1.186 163.976242 0.597 168.081314 1.184 170.071411 6.103 170.084625 1.146 170.098465 0.503 173.523636 0.652 173.526184 0.543 174.03772 2.129 175.063171 0.792 180.984436 3.073 181.987228 1.892 185.107605 1.813 190.032501 1.962 191.040421 0.498 192.048264 0.695 198.99527 0.487 206.027527 3.974 208.043243 11.936 212.046188 0.591 223.03511 0.849 223.053894 5.91 234.004105 0.667 234.997604 2.848 235.054291 4.536 237.054977 0.932 238.062988 1.215 240.052704 0.837 249.069901 24.423 263.085754 5.136 275.030304 1.502 277.102051 0.615 320.051361 0.492 320.092865 4.319 320.143738 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140109 PEPMASS=320.143 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=MCE-DRUG NAME=H-1152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cncc2c1c(S(=O)(=O)N1CCCNC[C@@H]1C)ccc2 INCHI=InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=AWDORCFLUJZUQS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140109 SCANS=10385 41.03846 1.524 42.033749 5.119 43.05415 0.983 44.049366 11.838 56.049313 13.524 57.057117 8.582 58.064945 69.496002 58.068424 1.913 58.069996 1.549 58.071774 1.061 68.04924 2.491 70.064903 34.484001 71.060379 0.825 71.072731 7.183 72.080544 13.978 82.064873 4.727 83.06012 1.418 84.080536 12.306 84.959465 10.786 85.07589 3.151 85.088402 0.969 85.962959 0.832 96.080582 1.798 97.075806 1.061 98.09623 7.712 99.091476 71.839996 102.970108 2.295 111.091499 2.434 112.099358 15.974 113.107224 9.072 115.054115 12.174 118.064987 3.633 142.065216 13.871 143.072983 100.0 144.080826 12.041 146.060104 14.358 147.067978 1.932 159.06813 1.922 160.075836 26.813 168.081284 1.716 170.071426 10.309 170.084595 1.856 174.03772 2.697 175.063171 1.338 185.107513 1.704 190.032364 2.92 191.040573 0.841 206.02771 1.456 208.043442 6.581 212.046188 0.998 223.03511 1.435 223.05365 5.427 234.004105 1.127 234.997833 4.341 235.054398 2.173 237.055908 1.575 240.052475 0.823 249.069992 5.627 263.085968 1.213 END IONS BEGIN IONS TITLE=CCMSLIB00010140110 PEPMASS=320.143 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=MCE-DRUG NAME=H-1152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cncc2c1c(S(=O)(=O)N1CCCNC[C@@H]1C)ccc2 INCHI=InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=AWDORCFLUJZUQS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140110 SCANS=10386 58.064964 1.828 70.06488 0.742 72.080574 1.471 84.080505 1.05 98.09623 0.93 99.09153 1.265 111.091583 0.604 112.09935 6.104 113.107231 7.393 143.074112 0.567 144.080719 1.273 149.719055 0.712 162.973877 1.186 163.976379 0.487 173.526184 0.543 180.984421 3.073 181.987228 1.892 198.99527 0.487 208.042938 4.132 223.053482 0.568 234.996704 0.624 249.069656 6.889 263.08548 1.581 275.030518 1.502 320.051361 0.492 320.092865 4.319 320.143738 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140111 PEPMASS=320.143 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=MCE-DRUG NAME=H-1152 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cncc2c1c(S(=O)(=O)N1CCCNC[C@@H]1C)ccc2 INCHI=InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=AWDORCFLUJZUQS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140111 SCANS=10387 42.033775 3.219 44.049442 11.47 56.049381 10.836 57.05722 7.732 58.06501 89.383003 58.068405 2.159 58.070038 1.76 68.049347 2.39 70.064957 46.903999 71.072815 11.596 72.080612 39.834 82.064941 3.696 84.080627 20.229 84.959534 13.671 85.075829 4.966 85.088417 1.797 86.096298 1.863 96.080574 4.225 98.096306 21.105 99.091553 100.0 99.098289 1.208 102.970436 1.981 111.091614 7.65 112.099403 59.612 113.107269 36.984001 115.054237 1.993 118.065056 4.043 142.06543 5.233 143.073029 91.844002 144.080841 22.665001 146.060089 14.28 147.067795 1.813 156.081467 1.48 159.067825 2.909 160.075867 38.151001 160.0914 1.449 162.973572 3.163 163.976135 1.659 168.081329 3.292 170.071381 15.315 170.084656 3.186 170.098465 1.399 173.523636 1.812 174.03772 5.92 180.984482 1.78 185.107651 5.04 190.032608 5.456 191.040253 1.253 192.048264 1.932 206.027496 11.05 208.043274 33.185001 223.054077 16.431999 234.997604 7.919 235.05426 12.613 237.054016 2.484 238.062988 3.379 240.052826 2.326 249.069946 67.903 263.085815 14.281 275.029968 2.645 277.102051 1.71 320.143921 12.597 END IONS BEGIN IONS TITLE=CCMSLIB00010140112 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140112 SCANS=10388 41.038696 0.548 42.033962 1.156 43.017979 0.198 56.049561 0.834 59.049232 0.126 65.038605 0.216 65.290199 0.226 68.049538 0.159 69.033531 1.17 70.065147 6.184 71.072983 0.867 77.038574 0.504 79.054237 1.02 80.049545 0.147 89.038574 0.271 90.046379 0.307 91.054245 2.167 93.057335 0.156 93.069855 0.15 95.049156 0.519 102.046425 0.13 103.054245 1.055 104.061974 0.148 105.069901 3.127 106.06517 0.242 113.038567 0.15 114.046448 0.204 115.054245 4.639 116.04953 1.307 116.062088 0.694 117.057312 4.143 117.069901 3.689 118.06514 1.095 118.077721 0.121 119.07299 0.976 120.080818 0.216 121.028519 0.195 127.054276 0.204 128.049545 0.412 128.062073 1.897 129.057266 0.33 129.069901 1.736 130.06517 7.363 130.077759 0.666 131.073013 2.188 131.085587 2.223 132.080826 2.644 139.05426 1.554 140.0495 0.621 140.062164 0.26 141.057419 0.38 141.069962 0.723 142.065186 0.634 143.073013 4.883 143.085648 0.511 144.080841 6.296 145.06485 0.508 145.088669 4.028 145.101257 0.364 146.096497 4.983 149.713989 0.518 149.716141 0.711 149.718521 0.142 152.062134 0.803 153.057404 0.278 153.069839 0.168 154.06517 1.403 155.060394 0.409 155.073013 0.412 155.085602 0.19 156.080856 8.924 156.084686 0.135 157.076096 0.345 157.088684 7.45 158.060226 0.163 158.072815 0.461 158.096497 16.958 158.100433 0.145 158.104202 0.15 159.067963 0.158 159.080597 0.588 159.104324 21.531 160.07579 0.294 160.112198 4.153 163.054276 0.32 164.062195 0.187 165.069962 0.6 166.065262 1.475 167.073105 2.204 168.068344 0.481 168.080933 1.631 169.064835 0.13 169.088776 0.491 170.060333 0.25 170.084122 0.191 170.096634 3.231 171.068008 0.724 171.08075 0.167 171.104416 0.34 172.07251 0.142 172.075882 11.66 172.112228 25.261 173.083725 0.443 173.107559 0.758 173.119949 0.137 173.517334 0.323 173.521606 0.38 173.524445 0.588 173.5271 0.512 173.529358 0.423 174.087067 0.144 174.091553 5.409 174.128006 0.188 175.086838 0.386 176.070847 1.443 178.065338 0.342 179.072968 0.188 180.080963 1.55 181.088821 0.539 182.096649 0.974 183.091919 8.498 183.104706 0.651 184.075897 2.729 184.112366 1.846 185.083755 3.344 185.107513 0.298 185.120132 2.191 186.091553 2.34 187.086838 0.174 187.123199 0.372 188.070755 0.304 188.09465 0.575 188.107224 3.159 188.130981 0.164 189.078644 1.297 194.09668 0.136 196.075897 0.159 196.112274 2.612 197.083771 0.135 198.091583 0.469 198.127884 5.649 199.135712 0.272 200.107162 28.771999 200.143646 0.806 201.078644 0.759 201.102432 22.514 201.114212 0.297 202.086411 0.252 202.110382 0.364 202.122864 0.607 203.094299 0.562 203.118195 2.938 203.130692 0.422 204.102173 13.729 208.112244 0.39 210.091644 0.922 211.099579 0.853 214.122772 0.713 215.11821 0.32 216.10228 13.786 216.126099 1.401 216.138458 0.173 217.14653 1.383 218.154343 1.962 219.062897 0.707 226.122986 4.42 229.110123 3.956 233.128723 0.921 244.11142 0.316 244.114075 0.19 244.118668 0.315 244.121521 0.217 244.133438 61.525002 244.145233 0.369 244.148087 0.444 246.13652 1.821 261.134399 0.174 261.143463 0.73 261.146973 0.542 261.151642 0.146 261.159973 100.0 261.173157 0.432 261.176117 0.682 261.181091 0.277 262.105225 7.038 262.163757 0.128 287.175293 0.418 461.206421 0.769 479.214874 2.106 496.241577 1.321 END IONS BEGIN IONS TITLE=CCMSLIB00010140113 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140113 SCANS=10389 56.049538 1.69 69.033554 1.367 70.065125 15.117 71.072945 2.12 130.065247 1.357 131.073181 0.964 132.08078 0.726 143.073273 0.806 143.085968 0.872 144.081039 1.129 145.101273 0.776 156.081116 1.481 157.088745 5.725 158.096588 4.534 159.10437 19.469 160.112305 2.197 170.096725 7.898 172.076385 1.27 172.112289 38.796001 173.517334 0.79 173.525146 1.401 173.527237 1.252 173.529358 1.033 174.091736 0.805 182.096375 0.894 183.105545 0.796 184.075653 0.822 184.112717 0.801 185.083923 3.619 186.091156 1.175 188.107376 2.262 196.112228 3.186 198.091843 0.79 198.127762 7.214 200.107269 34.529999 201.102356 21.697001 203.118225 2.927 204.102188 13.928 211.099869 1.07 214.122437 1.081 216.102188 2.874 216.126114 1.386 217.146576 1.595 218.154404 3.412 219.062897 1.727 226.123047 6.171 229.109512 0.818 233.128265 1.01 244.11142 0.772 244.13353 54.499001 246.136322 2.405 261.160004 100.0 262.105255 17.202999 287.175293 1.021 461.206421 1.881 479.214874 5.147 496.241577 3.229 END IONS BEGIN IONS TITLE=CCMSLIB00010140114 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140114 SCANS=10390 56.049538 4.355 69.033554 3.524 70.065125 38.965 71.072945 5.465 130.065247 3.497 131.073181 2.485 132.08078 1.872 143.073273 2.078 143.085968 2.247 144.081039 2.911 145.101273 1.999 156.081116 3.817 157.088745 14.756 158.096588 11.687 159.10437 50.182999 160.112305 5.664 170.096725 20.358999 172.076385 3.274 172.112305 100.0 173.529358 2.663 174.091736 2.075 182.096375 2.305 183.105545 2.052 184.075653 2.119 184.112717 2.065 185.083923 9.328 186.091156 3.028 188.107513 5.831 196.112228 8.212 198.091843 2.037 198.127762 18.594999 200.107224 55.785 201.102356 55.925999 203.118225 7.545 204.102188 35.898998 211.099869 2.758 214.122437 2.787 216.102188 7.409 216.126114 3.572 217.146576 4.11 218.154236 8.795 219.062897 4.452 226.122955 15.906 229.109512 2.107 233.128265 2.603 244.133652 11.518 246.136322 6.199 261.159882 74.824997 262.105133 44.341 END IONS BEGIN IONS TITLE=CCMSLIB00010140115 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140115 SCANS=10391 172.112274 5.946 173.517334 0.79 173.525146 1.401 188.107132 1.249 200.107346 34.529999 218.154633 2.23 226.123291 2.32 244.11142 0.772 244.133698 54.499001 261.160187 100.0 262.10553 7.087 461.206116 1.881 479.214081 0.842 END IONS BEGIN IONS TITLE=CCMSLIB00010140116 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140116 SCANS=10392 173.527237 2.251 200.106735 6.442 218.15448 2.689 244.133316 82.998001 261.15976 100.0 287.175293 1.836 461.20697 1.863 479.214996 9.253 496.241577 5.804 END IONS BEGIN IONS TITLE=CCMSLIB00010140117 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140117 SCANS=10393 56.049538 4.355 69.033554 3.524 70.065132 38.965 71.072945 5.465 130.065247 3.497 131.073181 2.485 132.08078 1.872 143.073273 2.078 143.085968 2.247 144.081039 2.911 145.101273 1.999 156.081116 3.817 157.088745 14.756 158.096588 11.687 159.104401 50.182999 160.112305 5.664 170.096725 20.358999 172.076385 3.274 172.112305 100.0 174.091736 2.075 182.096375 2.305 183.105545 2.052 184.075653 2.119 184.112717 2.065 185.083923 9.328 186.091156 3.028 188.107513 5.831 196.112228 8.212 198.091843 2.037 198.127762 18.594999 200.107208 55.785 201.102371 55.925999 203.118225 7.545 204.102142 35.898998 211.099869 2.758 214.122437 2.787 216.102188 7.409 216.126114 3.572 217.146576 4.11 218.154236 8.795 219.062897 4.452 226.122955 15.906 229.109512 2.107 233.128265 2.603 244.133652 11.518 246.136322 6.199 261.159851 74.824997 262.105103 44.341 END IONS BEGIN IONS TITLE=CCMSLIB00010140118 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140118 SCANS=10394 172.112274 5.946 173.525146 1.401 188.107132 1.249 200.107346 34.529999 218.154633 2.23 226.123291 2.32 244.11142 0.772 244.133682 54.499001 261.160156 100.0 262.105652 7.087 461.206116 1.881 479.214081 0.842 END IONS BEGIN IONS TITLE=CCMSLIB00010140119 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Silodosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 INCHIAUX=PNCPYILNMDWPEY-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140119 SCANS=10395 173.527237 2.251 200.10672 6.442 218.15448 2.689 244.133286 82.998001 261.159729 100.0 287.175293 1.836 461.20697 1.863 479.215149 9.253 496.241577 5.804 END IONS BEGIN IONS TITLE=CCMSLIB00010140120 PEPMASS=529.228 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=MCE-DRUG NAME=Dutasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12 INCHI=InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 INCHIAUX=JWJOTENAMICLJG-QWBYCMEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140120 SCANS=10396 41.038685 4.89 51.022984 27.105 55.05426 39.759998 65.03862 6.684 67.054161 32.071999 69.033272 66.172997 77.038536 26.424999 79.054131 18.861 81.069756 22.198999 89.038551 6.189 91.054176 24.700001 93.069771 32.623001 95.049133 19.306 95.085457 100.0 96.044342 9.832 98.05999 16.649 103.054153 6.202 105.069855 66.638 107.085342 22.537001 109.100822 9.886 115.054245 27.818001 119.085564 20.41 121.064476 10.713 131.085602 13.817 133.101089 30.517 141.069992 9.093 145.101395 17.132999 147.11705 13.403 149.710052 9.803 149.714127 10.678 149.717529 12.168 173.132721 12.479 173.517517 12.509 173.521576 7.398 173.524658 20.884001 173.527191 16.466 175.148514 12.103 187.1483 32.169998 215.143738 10.465 264.044464 12.524 529.228943 37.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010140121 PEPMASS=529.228 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=MCE-DRUG NAME=Dutasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12 INCHI=InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 INCHIAUX=JWJOTENAMICLJG-QWBYCMEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140121 SCANS=10397 67.05407 30.414 69.033272 98.147003 79.054024 21.860001 81.069756 32.925999 91.054138 26.451 93.06971 48.386002 95.085365 100.0 98.05999 24.694 105.069756 32.839001 107.085342 33.425999 109.100822 14.662 119.085564 30.271 121.064476 15.89 131.085617 20.493 133.100952 32.370998 145.101486 25.410999 147.11705 19.879 149.710052 14.54 173.132721 18.509001 173.517517 18.552999 173.524902 30.975 173.527161 24.423 175.148514 17.952 187.14827 35.931999 215.143738 15.522 264.044464 18.576 529.228943 56.036999 END IONS BEGIN IONS TITLE=CCMSLIB00010140122 PEPMASS=529.228 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=MCE-DRUG NAME=Dutasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12 INCHI=InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 INCHIAUX=JWJOTENAMICLJG-QWBYCMEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140122 SCANS=10398 67.05407 30.414 69.033272 98.147003 79.054024 21.860001 81.069756 32.925999 91.054138 26.451 93.06971 48.386002 95.085365 100.0 98.05999 24.694 105.069756 32.839001 107.085342 33.425999 109.100822 14.662 119.085564 30.271 121.064476 15.89 131.085617 20.493 133.100952 32.370998 145.101486 25.410999 147.11705 19.879 173.132721 18.509001 173.517517 18.552999 173.524902 30.975 175.148514 17.952 187.14827 35.931999 215.143738 15.522 264.044464 18.576 END IONS BEGIN IONS TITLE=CCMSLIB00010140123 PEPMASS=529.228 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=MCE-DRUG NAME=Dutasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12 INCHI=InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 INCHIAUX=JWJOTENAMICLJG-QWBYCMEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140123 SCANS=10399 149.710052 25.947001 173.527161 43.583 529.228943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140124 PEPMASS=529.228 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=MCE-DRUG NAME=Dutasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12 INCHI=InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 INCHIAUX=JWJOTENAMICLJG-QWBYCMEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140124 SCANS=10400 67.054031 30.414 69.033272 98.147003 79.054024 21.860001 81.069717 32.925999 91.054138 26.451 93.069748 39.596001 95.085373 100.0 98.05999 24.694 105.069748 32.327 107.085274 33.425999 109.100822 14.662 119.085541 27.056 131.085556 20.493 133.101089 20.596001 145.10141 25.410999 147.117065 19.879 173.517517 18.552999 175.148422 17.952 187.148254 29.198 END IONS BEGIN IONS TITLE=CCMSLIB00010140125 PEPMASS=561.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-510 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 INCHIAUX=NXQKSXLFSAEQCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140125 SCANS=10401 41.038666 0.554 42.033859 1.221 44.049538 3.93 51.022999 0.229 53.038635 0.724 54.033852 0.17 55.017811 3.822 55.054207 2.641 56.049423 3.228 57.06974 0.274 58.064964 0.847 63.02293 0.14 65.038597 17.033001 66.033875 0.198 66.046432 0.824 67.041641 0.197 67.054123 2.503 68.049347 0.372 69.033356 0.638 69.069695 0.528 70.028725 0.584 70.064957 0.452 77.038589 0.808 78.033844 0.195 79.054214 7.68 80.049446 0.391 81.057266 0.365 81.06971 0.561 82.064941 1.354 83.048912 0.291 84.080589 6.442 85.075943 0.263 89.038551 0.608 90.046364 0.45 91.054237 1.604 92.049484 4.094 93.057304 2.123 93.06974 0.826 94.065071 2.632 95.049133 5.971 95.072762 0.601 96.044418 0.524 96.080658 2.842 98.059822 1.548 98.083939 0.295 99.09137 0.275 104.049484 0.177 105.044754 0.842 105.069893 0.157 106.065102 3.303 107.072952 3.952 108.080605 0.985 109.052353 0.206 109.064743 0.164 109.075859 0.29 110.060028 6.565 110.096352 1.841 112.075462 0.798 115.054237 0.329 117.05732 1.117 118.06517 7.434 119.072868 2.115 120.080559 0.94 122.059975 1.404 123.067726 0.364 124.075684 16.542 130.065338 0.142 132.080795 3.002 133.08873 0.935 134.086807 0.195 134.09639 100.0 134.098907 0.895 134.101639 0.815 134.104233 0.325 134.106445 0.855 134.119614 0.43 135.10408 1.866 136.075531 0.491 137.107056 0.296 138.091309 27.391001 138.097656 0.209 138.100601 0.409 138.104141 0.278 147.091171 0.307 149.705826 0.194 149.708328 0.128 149.713455 0.495 149.716125 0.803 149.71907 0.345 149.721695 0.246 149.729828 0.189 149.736877 0.138 155.117889 0.637 173.516617 0.271 173.521362 0.249 173.524414 0.627 173.5271 0.235 173.530746 0.481 173.533768 0.288 198.046478 0.247 228.057098 0.4 248.06369 0.562 254.036026 0.162 254.072739 0.213 256.052002 0.957 274.043671 0.29 276.058563 1.711 291.069733 0.659 297.078583 1.772 317.084991 8.524 324.095062 0.563 325.103363 0.323 331.10199 0.631 339.104736 0.384 346.134735 0.271 366.143311 0.623 374.143372 4.029 381.152954 0.497 407.132263 0.763 409.148376 2.353 428.154602 1.686 450.174286 0.446 561.243042 4.752 END IONS BEGIN IONS TITLE=CCMSLIB00010140126 PEPMASS=561.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-510 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 INCHIAUX=NXQKSXLFSAEQCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140126 SCANS=10402 42.03368 0.792 44.049297 0.749 55.017628 2.556 55.054073 2.243 56.04929 4.336 57.06974 0.568 58.064964 1.755 65.038391 0.797 67.053978 3.69 68.049156 0.77 69.033279 1.322 69.069542 1.094 70.064873 0.937 79.053825 1.291 81.069534 1.162 82.064812 2.805 83.048721 0.602 84.080505 13.344 93.06958 1.711 94.064819 1.963 95.048874 1.986 95.072678 1.245 96.080475 4.605 98.059799 3.206 98.083939 0.612 99.09137 0.569 106.064758 1.166 107.072472 0.751 108.080452 2.041 109.075859 0.601 110.059769 2.586 110.09623 3.219 112.075462 1.652 118.064919 0.743 119.072617 2.16 120.080528 1.948 122.059708 1.257 123.067551 0.755 124.075432 5.287 132.080475 0.996 134.096252 100.0 134.106445 1.771 134.119614 0.89 135.10405 3.866 136.075378 1.017 137.106812 0.593 138.091217 43.901001 138.100601 0.847 138.104141 0.576 147.091171 0.637 155.117889 1.32 173.516617 0.56 173.523361 0.859 173.530746 0.996 173.533768 0.596 248.06369 1.163 256.052002 1.982 274.043976 0.601 276.058563 3.544 291.069763 1.366 297.078522 1.713 317.085327 17.656 324.095062 1.167 325.103363 0.669 331.102448 1.306 339.104736 0.795 346.134735 0.561 366.143311 1.291 374.143616 8.346 381.152954 1.029 407.132263 1.58 409.148865 4.873 428.154602 3.492 450.174286 0.923 561.243042 9.843 END IONS BEGIN IONS TITLE=CCMSLIB00010140127 PEPMASS=561.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-510 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 INCHIAUX=NXQKSXLFSAEQCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140127 SCANS=10403 42.03368 0.792 44.049297 0.749 55.017582 2.556 55.054028 2.243 56.049255 4.336 57.06974 0.568 58.064919 1.755 65.038391 0.797 67.053917 3.69 68.049156 0.77 69.033173 1.322 69.069542 1.094 70.064873 0.937 79.053825 1.291 81.069511 1.162 82.064758 2.805 83.048721 0.602 84.080414 13.344 93.069527 1.711 94.064819 1.963 95.048828 1.986 95.072678 1.245 96.080399 4.605 98.059738 1.783 98.083939 0.612 99.09137 0.569 106.064758 1.166 107.072472 0.751 108.08036 2.041 109.075859 0.601 110.059685 2.586 110.09613 3.219 112.075333 0.967 118.064919 0.743 119.07254 2.16 120.080528 1.948 122.059708 1.257 123.067551 0.755 124.075378 5.287 132.080475 0.996 134.096115 100.0 134.106857 1.771 134.1194 0.89 135.103958 3.866 136.075378 1.017 138.091049 26.121 138.104141 0.576 147.091171 0.637 173.516617 0.56 173.533768 0.596 248.06369 1.163 256.052002 1.982 274.043976 0.601 276.05838 3.544 291.069611 0.868 297.078522 1.713 317.085022 13.073 324.094635 1.167 325.103363 0.669 331.103119 0.851 339.104736 0.795 346.134735 0.561 366.141388 0.73 374.143158 1.158 381.153198 1.027 407.131927 1.128 END IONS BEGIN IONS TITLE=CCMSLIB00010140128 PEPMASS=561.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-510 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 INCHIAUX=NXQKSXLFSAEQCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140128 SCANS=10404 134.096359 12.793 173.523361 8.728 561.242554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140129 PEPMASS=561.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-510 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 INCHIAUX=NXQKSXLFSAEQCZ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140129 SCANS=10405 55.017731 1.194 55.05426 0.581 56.0494 1.455 58.065052 0.954 67.054192 1.068 69.033493 0.675 81.069572 0.786 82.064972 0.912 84.080605 13.394 93.069672 1.056 95.048996 0.805 96.080605 3.008 98.059837 3.397 108.080612 1.307 110.059975 1.095 110.096344 2.847 112.075539 1.751 119.072868 0.707 124.075676 1.283 134.09639 100.0 134.105881 1.386 134.119934 0.644 135.104416 1.112 137.106812 0.629 138.091324 46.521999 138.100601 0.898 155.117889 1.399 173.530746 1.056 276.058746 3.198 291.069855 1.447 317.085571 18.709999 324.095673 0.865 331.10202 1.384 366.144379 1.368 374.143677 8.844 381.15274 1.091 407.132507 1.675 409.148865 5.164 428.154602 3.701 450.174286 0.978 561.244751 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010140130 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140130 SCANS=10406 41.038654 1.213 42.03384 0.248 43.017929 0.217 43.054295 1.66 44.013161 0.346 44.049488 3.179 53.038628 0.375 55.029167 0.117 55.054234 0.219 57.044666 3.073 61.01049 0.281 68.049454 1.471 70.062187 0.176 70.065094 100.0 70.068169 1.093 70.071922 1.478 70.073982 0.794 71.049118 9.049 71.05587 0.249 71.060295 28.091 71.064819 0.38 71.06723 0.466 71.06926 0.311 72.06823 0.277 72.080688 2.596 75.055321 0.156 82.065163 0.137 85.07605 0.887 87.091721 0.239 88.07579 2.61 88.086914 10.274 95.060425 0.26 97.076065 1.012 98.060028 0.111 99.018913 0.158 99.044136 0.122 113.071014 0.28 115.086662 9.829 116.070656 31.933001 116.075386 0.191 116.0784 0.409 116.09005 0.308 126.102638 3.868 127.086678 0.557 128.11821 0.328 133.097275 10.406 141.065781 0.335 149.711182 0.118 149.713867 0.287 149.716034 0.358 149.718124 0.276 158.128952 13.707 172.108292 24.507999 172.116913 0.174 173.524109 0.191 173.526123 0.131 173.53299 0.292 203.15065 22.563999 203.173035 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010140131 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140131 SCANS=10407 41.038551 0.624 42.033802 0.322 43.054211 1.038 44.049465 4.128 55.05418 0.285 57.044636 3.991 61.01049 0.365 68.049347 0.636 70.065018 100.0 70.069313 1.402 70.071922 1.919 70.073982 1.031 71.048996 4.387 71.05587 0.324 71.060272 36.478001 71.064819 0.493 71.06723 0.605 71.06926 0.404 72.06823 0.359 72.080688 3.371 88.076027 0.867 88.086906 13.342 97.076042 0.566 115.086678 12.764 116.070656 41.466999 116.0784 0.532 116.09005 0.4 126.102654 3.396 128.11821 0.426 133.09729 13.513 141.065674 0.435 158.128998 8.901 172.108353 24.42 173.53299 0.38 203.15065 29.301001 203.173035 0.363 END IONS BEGIN IONS TITLE=CCMSLIB00010140132 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140132 SCANS=10408 41.038551 0.624 42.033802 0.322 43.054211 1.038 44.049454 4.128 55.05418 0.285 57.044621 3.991 68.049347 0.636 70.064957 100.0 70.069389 1.402 70.071899 1.919 70.073929 1.031 71.048988 4.387 71.060211 36.478001 71.064972 0.493 71.06723 0.605 71.06926 0.404 72.06823 0.359 72.080589 2.373 88.086784 1.887 97.076019 0.443 116.070503 1.526 158.128418 0.295 173.53299 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010140133 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140133 SCANS=10409 44.049618 0.532 57.044712 1.13 61.01049 0.59 70.065056 100.0 70.069206 1.196 70.071968 1.327 70.074074 0.924 71.049034 2.049 71.060303 41.944 71.064621 0.625 72.080696 5.443 88.075737 1.4 88.086876 19.344 97.075996 0.914 115.086624 14.417 116.07061 62.07 116.0784 0.858 126.102615 5.484 133.097244 6.415 141.065521 0.702 158.128983 13.236 172.108337 13.872 203.150604 5.799 END IONS BEGIN IONS TITLE=CCMSLIB00010140134 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140134 SCANS=10410 70.065163 51.971001 70.069221 0.785 71.05587 0.781 71.060394 27.125 72.080788 5.018 88.076942 0.658 88.08696 32.174999 97.076134 0.882 115.086723 30.780001 116.070709 100.0 116.09005 0.966 126.102707 5.915 128.11821 1.026 133.09729 32.589001 141.065918 0.706 158.129044 21.465 172.108353 58.889999 203.15065 70.662003 203.173035 0.874 END IONS BEGIN IONS TITLE=CCMSLIB00010140135 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140135 SCANS=10411 41.038544 0.548 42.033802 0.322 43.054203 1.038 44.04945 4.128 55.05418 0.285 57.044609 3.991 68.049477 0.551 70.064957 100.0 70.06929 1.402 70.071915 1.919 70.073929 1.031 71.048988 4.387 71.060211 36.478001 71.064934 0.454 71.067245 0.59 71.069252 0.404 72.06823 0.359 72.080597 2.351 88.086761 1.788 116.070427 1.355 158.128418 0.295 173.53299 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010140136 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140136 SCANS=10412 57.044754 1.046 70.065094 100.0 70.069038 1.196 71.049065 2.049 71.060333 41.944 71.0644 0.625 72.080734 5.443 88.075813 1.4 88.086922 19.344 97.076172 0.914 115.0867 13.86 116.070694 62.07 126.102692 5.367 133.097351 5.975 141.065506 0.576 158.129105 13.236 172.108475 13.471 203.150894 4.806 END IONS BEGIN IONS TITLE=CCMSLIB00010140137 PEPMASS=203.15 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=MCE-DRUG NAME=SDMA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 INCHIAUX=HVPFXCBJHIIJGS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140137 SCANS=10413 70.065186 51.971001 70.068764 0.785 71.060425 27.125 72.080811 5.018 88.086998 32.174999 97.076019 0.882 115.086784 30.780001 116.070786 100.0 116.09005 0.966 126.102768 5.915 128.118347 0.783 133.097366 32.589001 158.12915 21.465 172.108475 58.889999 203.150833 70.662003 END IONS BEGIN IONS TITLE=CCMSLIB00010140138 PEPMASS=420.232 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=MCE-DRUG NAME=1024033-43-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1 INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 INCHIAUX=NCDZABJPWMBMIQ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140138 SCANS=10414 41.038715 1.338 43.017979 1.373 43.054386 0.49 45.03363 1.052 53.038685 1.356 55.017982 0.711 55.054337 3.83 57.033611 0.677 65.038658 0.771 67.054298 4.082 68.049576 0.381 69.033546 1.792 69.069931 3.68 70.995026 1.394 71.049202 0.42 77.038673 0.535 79.054237 12.385 80.049538 1.291 81.033493 6.648 81.069885 29.224001 82.065155 0.535 83.04908 4.157 85.028488 0.752 85.064804 3.684 91.054291 2.291 93.044823 2.202 93.057404 0.806 94.028763 0.391 94.065201 0.829 95.049225 0.744 96.044464 0.448 96.080849 1.737 98.005936 1.868 104.04966 0.467 106.065346 0.598 107.990364 0.583 108.08075 2.104 109.064751 10.081 110.005981 1.481 111.013817 1.048 112.021675 0.951 117.057381 0.922 118.065231 0.921 119.060463 0.517 121.039742 1.642 124.075768 0.814 125.016838 1.48 126.02475 1.268 126.09127 2.991 127.032532 0.9 127.07534 1.072 130.065353 0.615 131.060455 0.855 131.073227 0.389 132.068298 0.968 133.076019 0.965 134.060272 0.456 135.985291 10.04 136.021683 0.826 137.016907 2.065 138.000961 0.688 139.032547 1.952 142.086365 0.661 143.060425 0.407 144.068375 0.378 144.080933 0.654 145.076172 1.076 148.021759 0.6 149.029587 0.791 149.070923 0.395 149.714294 1.596 149.716797 2.386 150.024841 0.984 150.037277 1.026 151.03241 3.124 152.016556 1.101 153.011734 5.937 154.065079 0.497 156.068283 1.048 157.076111 0.933 158.084091 0.729 159.091797 2.013 160.021729 0.475 161.107544 0.873 162.037399 1.339 163.032516 5.578 164.040436 1.23 164.053284 0.397 165.011856 13.083 165.048294 1.972 167.027557 1.388 167.063904 0.825 171.091904 2.425 172.099731 1.878 173.107605 1.326 173.521332 1.228 173.525238 1.364 175.032776 0.49 176.040497 1.245 176.053162 0.413 177.04837 5.571 178.032135 0.562 178.056305 1.184 178.068649 0.418 179.027557 6.828 179.063751 1.796 187.032776 0.728 188.053268 0.61 189.048325 3.459 190.056091 1.86 191.027588 1.403 191.063919 2.131 192.071564 0.529 193.079529 2.73 195.058746 0.79 199.086945 0.486 201.048553 0.467 201.102402 0.615 201.138885 0.408 203.063995 3.032 204.071823 8.027 205.043289 6.065 205.07962 3.091 207.058929 2.775 215.064056 1.048 216.071777 0.495 217.043472 0.651 217.079407 1.154 219.058929 3.061 219.095505 0.585 221.074646 2.462 229.079788 0.727 229.133835 1.115 231.058899 0.543 231.095306 1.897 233.0746 12.332 233.111221 0.483 241.079803 0.36 241.133636 0.497 243.058945 0.912 247.089981 1.249 247.108109 1.085 247.126602 0.596 251.085068 1.756 259.09024 2.799 261.069366 60.337002 261.085663 0.394 261.094788 0.91 261.105408 0.587 273.106262 0.469 275.121796 3.441 279.080109 32.588001 285.106018 0.627 293.131927 0.592 303.116455 6.063 321.126953 100.0 321.148773 0.617 420.232361 5.078 END IONS BEGIN IONS TITLE=CCMSLIB00010140139 PEPMASS=420.232 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=MCE-DRUG NAME=1024033-43-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1 INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 INCHIAUX=NCDZABJPWMBMIQ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140139 SCANS=10415 79.053993 3.445 81.033226 2.503 81.069649 9.026 83.048889 3.554 85.064598 1.563 108.080498 1.254 109.06456 9.371 126.091064 2.441 151.031998 1.31 153.011459 1.891 163.032257 2.74 165.011536 3.592 167.027481 1.582 173.520432 1.513 173.524231 1.259 177.048355 2.018 179.027298 2.963 179.063522 1.817 193.079437 1.984 203.063919 0.989 204.071548 2.371 205.042969 1.139 205.079391 2.446 207.058884 2.069 217.078979 1.123 219.058945 2.703 221.074493 2.657 231.095062 2.338 233.074509 11.706 247.089722 1.539 251.085129 1.386 259.090332 2.606 261.069153 51.389999 261.094788 1.121 275.121918 2.66 279.080048 26.639999 303.116547 5.562 321.127136 100.0 420.232361 6.257 END IONS BEGIN IONS TITLE=CCMSLIB00010140140 PEPMASS=420.232 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=MCE-DRUG NAME=1024033-43-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1 INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 INCHIAUX=NCDZABJPWMBMIQ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140140 SCANS=10416 79.053993 6.703 81.033226 4.871 81.069649 17.563 83.048889 6.915 85.064598 3.04 108.080498 2.439 109.06456 18.236 126.091064 4.751 151.031998 2.55 153.011459 3.679 163.032257 5.331 165.011536 6.99 167.027481 3.079 177.048355 3.927 179.027298 5.767 179.063522 3.536 193.079437 3.861 203.063919 1.925 204.071548 4.614 205.042969 2.217 205.079391 4.76 207.058884 4.027 217.078979 2.186 219.058945 5.261 221.074493 5.17 231.095062 4.55 233.074509 22.778 247.089722 2.995 251.085129 2.698 259.090332 5.071 261.069153 100.0 261.094788 2.182 275.121918 5.176 279.080048 51.839001 303.116547 10.823 321.127197 8.621 END IONS BEGIN IONS TITLE=CCMSLIB00010140141 PEPMASS=420.232 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=MCE-DRUG NAME=1024033-43-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1 INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 INCHIAUX=NCDZABJPWMBMIQ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140141 SCANS=10417 173.520432 1.595 321.127075 100.0 420.232086 6.595 END IONS BEGIN IONS TITLE=CCMSLIB00010140142 PEPMASS=420.232 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=MCE-DRUG NAME=1024033-43-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1 INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 INCHIAUX=NCDZABJPWMBMIQ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140142 SCANS=10418 173.524231 1.259 321.127167 100.0 420.233429 1.638 END IONS BEGIN IONS TITLE=CCMSLIB00010140143 PEPMASS=589.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tegatrabetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3C(=NO)c4c(cc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4)C(=NO)c3c2)C1 INCHI=InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+ INCHIAUX=GAPRVZKWPDRAJA-FGYAAKKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140143 SCANS=10419 55.054321 12.763 56.049526 26.562 70.06514 37.127998 98.09642 52.851002 112.112106 100.0 113.119919 6.261 114.127548 7.216 173.52269 15.753 173.528946 12.513 END IONS BEGIN IONS TITLE=CCMSLIB00010140144 PEPMASS=589.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tegatrabetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3C(=NO)c4c(cc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4)C(=NO)c3c2)C1 INCHI=InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+ INCHIAUX=GAPRVZKWPDRAJA-FGYAAKKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140144 SCANS=10420 70.06501 13.301 98.096329 58.022999 112.112061 100.0 113.119919 11.767 114.127548 13.563 173.52269 29.608 173.528946 23.518 END IONS BEGIN IONS TITLE=CCMSLIB00010140145 PEPMASS=589.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tegatrabetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3C(=NO)c4c(cc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4)C(=NO)c3c2)C1 INCHI=InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+ INCHIAUX=GAPRVZKWPDRAJA-FGYAAKKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140145 SCANS=10421 98.096321 99.749001 112.112091 100.0 173.528641 44.811001 END IONS BEGIN IONS TITLE=CCMSLIB00010140146 PEPMASS=589.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tegatrabetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3C(=NO)c4c(cc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4)C(=NO)c3c2)C1 INCHI=InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+ INCHIAUX=GAPRVZKWPDRAJA-FGYAAKKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140146 SCANS=10422 70.06501 13.301 98.096329 58.022999 112.112045 100.0 113.119919 11.767 114.127548 13.563 173.529251 23.518 END IONS BEGIN IONS TITLE=CCMSLIB00010140147 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140147 SCANS=10423 42.033783 5.845 43.017807 0.44 44.049419 24.054001 44.051624 0.719 45.057243 3.699 46.06506 0.464 56.049366 2.427 57.057171 3.712 58.064926 1.262 70.064934 12.12 72.075531 0.417 72.08049 100.0 72.085266 1.585 72.087654 1.774 72.08989 1.08 72.092621 0.399 79.054245 0.137 91.054268 0.123 95.085426 0.532 105.069664 0.297 109.100723 0.289 119.085602 0.304 121.064774 0.651 123.080383 0.373 137.059616 0.542 147.080765 0.411 149.713577 0.239 149.716003 0.523 149.718185 0.187 151.075363 1.804 164.08316 0.289 165.091415 0.382 173.521851 0.295 173.524384 0.288 175.111572 0.113 193.086029 0.255 193.122375 1.31 235.133118 1.697 238.143967 1.395 280.1185 0.675 280.132904 0.409 280.19104 92.620003 280.248718 0.537 280.263733 0.695 END IONS BEGIN IONS TITLE=CCMSLIB00010140148 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140148 SCANS=10424 42.033783 5.845 43.017807 0.44 44.049416 24.054001 44.051624 0.719 45.057243 3.699 46.06506 0.464 56.049366 2.427 57.057171 3.712 58.064926 1.262 70.064926 12.12 72.075531 0.417 72.080482 100.0 72.085266 1.585 72.087654 1.774 72.08989 1.08 72.092621 0.399 95.085342 0.532 105.069572 0.297 109.100723 0.289 119.085602 0.304 121.064774 0.651 123.080368 0.373 137.059616 0.542 147.080765 0.411 151.075363 1.804 164.08316 0.289 165.091415 0.382 173.521133 0.295 173.525589 0.283 193.086044 0.255 193.122101 0.631 235.133057 1.697 238.143967 1.395 280.1185 0.675 280.132904 0.409 280.19104 92.620003 280.248718 0.537 280.263733 0.695 END IONS BEGIN IONS TITLE=CCMSLIB00010140149 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140149 SCANS=10425 44.049374 4.305 45.057297 1.333 70.064728 1.433 72.080559 100.0 72.085373 1.743 72.087738 1.772 193.122345 2.089 235.133286 2.288 280.191956 7.229 END IONS BEGIN IONS TITLE=CCMSLIB00010140150 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140150 SCANS=10426 42.033783 5.845 43.017807 0.44 44.049423 24.054001 44.051624 0.719 45.05724 3.699 46.065079 0.464 56.049366 2.427 57.057171 3.712 58.064983 1.262 70.064934 12.12 72.080566 100.0 72.08532 1.585 72.087776 1.774 72.089897 1.08 72.092621 0.399 95.085342 0.532 105.069572 0.297 109.100723 0.289 119.085602 0.304 121.064774 0.651 123.080368 0.373 137.059616 0.542 147.080765 0.411 151.075424 1.804 164.08316 0.289 165.091415 0.382 173.524673 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010140151 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140151 SCANS=10427 44.049297 0.492 58.064842 0.51 70.064857 0.319 72.080376 47.553001 72.085243 1.195 72.087486 1.095 72.089943 0.578 193.122162 0.34 235.133026 1.415 238.144073 1.129 280.1185 0.728 280.132904 0.442 280.19101 100.0 280.248718 0.58 280.263733 0.75 END IONS BEGIN IONS TITLE=CCMSLIB00010140152 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140152 SCANS=10428 44.049278 1.487 45.05727 0.443 46.065029 0.456 58.064877 0.989 70.064926 0.492 72.075531 0.738 72.080399 100.0 72.085213 2.707 72.087601 2.162 72.089836 0.978 151.074982 0.576 173.521133 0.522 173.526657 0.433 193.086044 0.451 193.121918 1.117 235.133026 3.004 238.14389 2.47 280.191101 66.814003 END IONS BEGIN IONS TITLE=CCMSLIB00010140153 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140153 SCANS=10429 42.033779 5.845 43.017807 0.44 44.049423 24.054001 44.051624 0.719 44.052807 0.547 45.057232 3.699 46.065079 0.464 56.049362 2.427 57.057175 3.712 58.064983 1.262 70.064934 12.12 72.080566 100.0 72.08532 1.585 72.087784 1.774 72.089897 1.08 72.092621 0.399 95.085342 0.532 105.069572 0.297 109.100723 0.289 119.085602 0.304 121.064774 0.651 123.080368 0.373 137.059616 0.542 147.080765 0.411 151.075394 1.804 164.08316 0.289 165.091415 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010140154 PEPMASS=280.191 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=MCE-DRUG NAME=Moxisylyte [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140154 SCANS=10430 44.049278 1.487 45.05727 0.443 46.065029 0.456 58.064877 0.989 70.064926 0.492 72.075531 0.738 72.080391 100.0 72.085197 2.707 72.087578 2.162 72.089836 0.978 151.074982 0.576 173.521133 0.522 193.086044 0.451 193.121918 1.117 235.13295 3.004 238.143982 2.47 280.191071 66.814003 END IONS BEGIN IONS TITLE=CCMSLIB00010140155 PEPMASS=284.119 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=MCE-DRUG NAME=afloqualone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140155 SCANS=10431 41.038651 0.399 50.015175 0.18 51.02298 5.2 51.940044 0.247 52.018234 0.315 53.038601 0.514 56.013119 0.359 56.049496 0.252 61.010605 0.367 62.015144 0.22 62.018494 0.391 63.022938 1.877 64.030769 0.406 65.038574 56.844002 65.041176 0.165 66.033829 0.824 68.049423 0.538 71.027672 0.256 71.031517 0.242 74.015068 0.269 75.022949 1.264 76.030754 0.307 77.038567 8.768 78.033836 0.377 78.046387 1.149 87.022934 0.433 89.038582 3.096 90.033836 0.513 90.046417 2.233 91.041656 2.044 91.054207 30.511 91.056755 0.505 91.059326 0.56 92.049461 36.581001 92.052315 0.538 92.055077 0.354 93.057304 0.179 93.069832 1.74 95.049141 7.807 98.015099 0.46 99.022919 0.309 101.03862 0.24 102.033836 0.46 102.046402 0.86 103.04158 0.263 103.054222 5.085 104.049622 0.341 104.062073 0.255 105.033493 0.442 105.044739 1.116 107.049103 0.387 107.060326 1.349 109.064804 1.469 110.060043 6.175 111.022903 0.186 113.038559 0.203 115.054253 0.239 116.049469 4.389 117.045715 0.286 117.057335 6.751 118.050117 0.135 118.052574 3.769 118.06514 7.635 119.049149 0.418 119.060394 0.538 120.04435 0.505 120.055244 0.254 121.064789 1.21 122.015091 0.538 122.04007 0.181 123.022942 0.22 124.055725 1.436 125.038643 0.23 126.046303 0.301 128.0495 2.172 129.044846 0.451 130.040009 0.423 130.065201 10.004 131.06044 1.685 132.044373 0.532 134.040207 0.195 134.04747 0.389 135.055313 0.956 137.038574 0.308 138.033875 0.17 138.0466 0.143 139.054306 0.591 140.0495 0.47 143.047897 0.465 144.055832 0.798 145.040115 0.32 146.053223 0.432 146.060089 69.725998 146.066956 0.5 146.070786 0.656 147.055374 0.597 149.038559 0.211 149.051086 1.655 149.070938 0.138 149.715698 0.759 149.717941 0.267 149.722992 0.241 150.035355 0.473 150.046463 2.204 150.058792 0.236 150.071426 3.444 151.053986 0.508 151.059341 0.416 151.066635 58.744999 151.073715 0.395 151.077408 0.776 152.050354 0.209 152.062103 1.949 156.055832 0.622 158.071381 1.014 161.038635 0.2 164.062302 0.379 165.070023 0.575 166.065186 0.883 167.061127 0.366 167.073059 0.367 167.085953 1.527 169.076202 0.169 173.521851 0.245 173.525223 0.365 174.066544 1.42 174.951874 0.332 175.050812 0.553 176.062119 3.557 177.046051 0.415 177.057144 0.173 179.954803 0.307 180.081772 0.311 192.05722 0.312 192.068344 0.887 192.962555 0.716 193.064865 2.435 193.076096 1.572 193.970154 0.582 194.0728 2.406 194.083878 0.768 195.091766 0.362 203.060684 0.286 204.068359 0.634 205.076248 1.024 206.084473 0.784 207.092285 0.229 210.071426 0.362 218.08403 0.178 219.079422 0.344 219.09201 1.019 220.087173 7.634 221.071213 0.626 221.095062 1.647 222.078888 0.817 222.103149 1.723 223.111008 2.749 223.981094 0.389 224.118637 0.567 233.071136 0.487 234.102783 0.299 236.118866 0.908 239.098663 0.973 246.103012 0.378 247.087173 0.443 248.082169 3.566 248.094467 0.579 249.08992 14.206 250.09758 0.442 251.102493 0.356 262.097595 0.315 263.10556 0.555 264.113495 14.869 267.093475 1.825 284.046509 0.643 284.063141 0.747 284.091003 1.028 284.120331 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140156 PEPMASS=284.119 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=MCE-DRUG NAME=afloqualone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140156 SCANS=10432 51.940044 0.247 61.010605 0.367 62.018494 0.391 65.038582 10.321 68.049438 0.538 71.027672 0.256 71.031517 0.242 91.054199 29.444 91.059326 0.56 92.049461 17.521 92.055077 0.354 93.069824 1.74 95.049294 0.877 103.054283 0.891 104.049767 0.341 105.044792 0.302 107.049103 0.387 107.060326 1.349 109.064789 1.469 110.060036 6.175 116.049477 0.26 117.046371 0.286 117.05735 4.432 118.052605 3.674 118.065102 3.666 119.06044 0.538 120.044334 0.505 120.055244 0.254 121.064796 1.21 124.05574 1.436 128.049667 0.489 129.044922 0.451 130.065201 10.004 131.060471 1.685 132.044449 0.422 134.04747 0.389 135.055313 0.956 143.047897 0.465 144.055847 0.798 145.040115 0.32 146.060104 43.417999 146.070663 0.656 147.055313 0.597 149.051117 1.655 149.722992 0.241 150.035461 0.473 150.071426 3.444 151.052887 0.269 151.066666 47.277 151.077408 0.776 152.062164 0.341 156.055832 0.622 158.071396 1.014 164.062302 0.379 165.070023 0.575 167.061447 0.366 167.085953 1.527 173.524719 0.365 174.066544 1.42 174.951874 0.332 175.050812 0.553 176.062119 3.557 177.046051 0.415 179.954803 0.307 180.081772 0.311 192.05722 0.312 192.962555 0.716 193.064865 2.435 193.970154 0.582 194.0728 2.406 195.091904 0.362 205.076401 0.63 206.084473 0.784 207.092285 0.229 210.071426 0.362 219.092072 1.019 220.087814 0.519 221.095398 0.849 222.103149 1.723 223.111008 2.749 223.981094 0.389 224.118637 0.567 233.071182 0.288 234.102798 0.299 236.118927 0.908 239.098663 0.973 246.103119 0.378 247.087418 0.443 248.082962 1.046 248.094284 0.307 249.090149 7.559 250.097458 0.442 251.102493 0.356 264.113892 6.562 267.093597 1.825 284.046509 0.643 284.063141 0.747 284.091003 1.028 284.120331 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140157 PEPMASS=284.119 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=MCE-DRUG NAME=afloqualone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140157 SCANS=10433 51.940044 0.711 61.010651 1.049 62.018501 1.127 65.038612 29.73 68.049438 1.549 91.054237 84.815002 91.059326 1.613 92.049507 50.470001 92.055077 1.019 93.069855 5.013 95.049294 2.527 103.054283 2.568 104.049767 0.984 105.044792 0.871 107.049103 1.114 107.060379 3.884 109.064888 4.23 110.060089 17.785999 116.049477 0.748 117.046371 0.825 117.057381 12.768 118.052666 10.582 118.06514 10.561 119.06044 1.549 120.044357 1.263 120.055244 0.731 121.064888 3.249 124.05574 4.137 128.049667 1.409 129.044922 1.299 130.065231 28.816 131.060532 4.853 132.044449 1.215 134.04747 1.12 135.055359 2.753 143.047897 1.339 144.055847 2.298 145.040115 0.921 146.060165 100.0 147.055359 1.663 149.051071 4.768 150.035461 1.363 150.071503 9.409 151.066742 50.273998 152.062164 0.983 156.055832 1.791 158.071442 2.921 164.062378 1.092 165.070023 1.658 167.061447 1.055 167.086166 1.805 173.52417 1.051 174.066437 4.089 175.050812 1.593 176.062103 6.186 180.081772 0.896 192.962097 0.728 193.064819 6.968 194.072769 6.932 195.092422 1.041 205.076401 1.814 206.084274 2.259 207.092285 0.661 210.071304 1.041 219.092102 2.935 220.087814 1.495 221.095367 2.446 222.103088 4.965 223.110916 4.756 224.118484 0.912 233.071182 0.83 234.102798 0.861 236.118683 1.163 239.098373 2.804 246.102722 0.804 248.082962 3.012 249.089981 14.752 250.097916 1.273 264.113556 2.68 267.093567 2.273 284.119995 2.456 END IONS BEGIN IONS TITLE=CCMSLIB00010140158 PEPMASS=284.119 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=MCE-DRUG NAME=afloqualone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140158 SCANS=10434 71.027672 0.256 71.031517 0.242 146.06012 1.067 149.722992 0.241 151.052887 0.269 151.066666 6.133 167.085953 1.527 173.525467 0.274 179.954895 0.244 193.970154 0.582 223.981094 0.389 264.113922 1.646 267.093842 0.347 284.046509 0.643 284.063141 0.747 284.091003 1.028 284.120331 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140159 PEPMASS=284.119 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=MCE-DRUG NAME=afloqualone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140159 SCANS=10435 61.010555 0.776 62.018486 0.631 65.038422 3.691 91.054077 19.9 92.049324 13.573 93.069786 2.342 107.060173 1.097 109.064514 1.072 110.059921 6.114 117.057182 1.708 118.052513 4.757 118.064964 1.932 120.044312 1.068 121.064705 2.56 124.05574 2.372 130.065125 6.276 131.060394 2.778 135.055252 1.181 146.060043 91.836998 146.070663 1.388 147.055267 1.263 149.051224 1.252 150.07135 7.284 151.066635 100.0 151.077408 1.641 158.07135 1.536 164.06221 0.665 167.085815 2.32 174.066864 1.036 174.951874 0.702 176.062119 7.525 177.046051 0.878 179.954742 0.65 192.05722 0.66 192.962723 1.515 193.064896 5.151 194.07283 4.614 195.091263 0.629 206.084991 0.661 210.071564 0.705 219.092041 1.31 221.095459 0.898 222.103287 1.719 223.111053 5.816 224.118713 1.199 236.119034 1.922 239.09906 1.548 246.103409 0.8 247.087418 0.937 248.094284 0.649 249.090256 15.988 250.096954 0.843 251.102493 0.753 264.113922 13.879 267.093567 3.861 284.120422 35.879002 END IONS BEGIN IONS TITLE=CCMSLIB00010140160 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140160 SCANS=10436 41.038628 0.514 42.033878 0.578 43.017906 1.217 43.054245 0.578 44.04953 3.998 45.033638 0.234 49.516396 0.13 51.022972 1.072 53.038609 0.39 53.273037 0.187 55.01786 7.959 56.049419 0.264 57.069874 1.685 58.062187 0.251 58.065144 11.718 65.038559 0.193 70.065048 1.456 71.08564 0.382 72.080849 0.313 75.022903 1.046 77.038567 4.672 79.05423 0.326 81.033409 0.458 81.069778 0.308 85.101158 0.235 88.075645 1.031 89.038643 0.179 91.054222 1.181 93.069878 0.647 94.065132 1.137 95.049133 4.743 101.038582 0.615 102.046417 0.246 102.091324 0.251 103.054214 0.29 105.044731 0.738 105.069847 1.478 106.065178 0.242 106.086281 2.376 107.049202 0.354 107.072922 0.156 109.064804 0.639 115.054245 6.4 116.06208 0.258 117.057327 0.722 117.069878 0.381 119.049149 0.842 119.072945 0.219 121.064697 0.532 123.04409 0.174 123.080353 0.463 125.038559 0.174 126.046417 2.914 127.054237 8.266 128.062088 1.031 129.044739 0.791 129.069946 0.684 131.049225 0.322 131.072968 1.171 132.056946 0.146 132.080795 2.165 133.064606 0.246 133.088638 2.048 134.096481 0.422 135.08049 1.731 137.05983 1.012 139.054291 0.491 141.066742 0.129 141.069885 14.302 142.077744 3.944 143.085571 0.866 144.057098 0.293 145.064835 8.011 146.072693 0.659 147.080475 0.238 148.051682 0.265 149.699356 0.164 149.705902 0.229 149.710098 0.236 149.712494 0.401 149.715881 0.648 149.717987 0.446 149.724823 0.296 149.731506 0.174 150.046463 0.269 151.054276 0.292 151.075531 0.373 151.099228 1.344 152.062103 6.172 153.069916 3.086 154.077744 1.472 155.049118 26.33 155.052017 0.383 155.054749 0.142 155.060349 4.025 155.085602 0.659 157.064941 1.064 157.101181 0.158 158.072784 0.371 159.080597 0.872 160.052094 0.431 160.088394 0.892 161.059814 0.389 161.096191 1.413 162.067688 0.817 163.054321 0.927 163.075363 0.155 164.06221 1.853 165.070023 12.029 165.074203 0.151 166.07785 4.949 167.085724 1.155 168.057098 2.149 169.056427 0.125 169.064926 22.502001 169.101395 0.979 170.0728 7.811 171.080627 0.861 173.05986 0.234 173.096191 0.228 173.519714 0.275 173.522568 0.299 173.524796 0.323 174.068024 0.383 175.075623 2.3 175.111984 1.105 176.062271 0.301 177.069992 0.283 178.077927 3.903 179.085724 6.927 180.057281 0.444 180.081253 0.12 181.060013 0.12 181.064941 16.153 181.101395 2.156 182.067902 0.131 182.07283 13.557 183.034683 0.237 183.04422 34.382999 183.051453 0.163 183.053726 0.198 183.080658 1.23 184.052231 0.378 185.096329 4.597 187.054428 0.299 187.075653 0.337 188.062256 0.111 188.083252 0.833 189.054779 0.229 189.070099 2.25 189.091232 0.813 190.07785 1.257 191.072998 0.436 191.085709 2.592 192.057129 0.179 192.080933 0.214 193.064957 0.218 193.088837 0.258 193.10144 0.128 194.07283 3.839 194.096588 0.524 195.080704 0.847 195.104187 0.166 196.088104 0.245 197.05986 11.226 197.096283 3.913 198.050842 0.127 198.053711 0.176 198.056793 0.509 198.059143 0.339 198.067688 72.839996 198.078384 0.412 198.084213 0.119 199.075516 2.65 203.106842 5.029 205.065002 0.278 206.060104 0.141 206.072876 0.189 207.068192 0.474 207.08078 2.14 208.088684 0.275 208.11232 0.459 209.060181 0.196 209.07373 0.279 209.096359 15.371 209.102371 0.135 210.067825 4.479 210.10434 0.18 210.128067 0.748 211.075577 0.403 212.083328 0.399 212.107346 0.401 213.072342 0.161 213.075638 0.226 213.079147 0.626 213.091278 100.0 213.106857 0.249 213.138611 0.343 214.062988 0.557 216.078339 0.359 220.075989 0.594 221.083878 0.852 222.091721 0.91 223.075623 0.194 223.099503 0.726 224.083221 0.304 225.09137 10.564 226.086578 0.13 226.099777 0.209 227.070648 0.256 227.107193 0.691 229.08606 0.404 230.117676 0.193 231.101913 23.296 236.107346 1.041 237.115128 0.194 238.123032 0.671 239.094421 0.221 239.10701 0.531 239.130753 0.334 240.102158 0.41 241.122314 0.278 242.09462 0.342 245.116913 0.268 254.117828 1.689 255.125565 4.17 257.117676 0.688 268.13327 0.151 270.14917 18.718 270.279541 1.057 288.15979 40.521999 288.197998 0.25 288.29007 6.096 END IONS BEGIN IONS TITLE=CCMSLIB00010140161 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140161 SCANS=10437 41.038628 1.019 42.033863 1.146 43.017899 2.413 43.054245 1.146 44.04953 7.928 45.033638 0.464 55.017849 15.786 56.049419 0.525 57.06987 3.342 58.062187 0.497 58.065144 23.240999 70.065025 2.888 71.08564 0.758 72.080849 0.62 79.054237 0.646 81.033409 0.909 81.069778 0.611 85.101158 0.466 88.075645 2.045 91.054222 2.343 93.069901 1.283 94.065163 1.043 95.049049 1.036 103.054115 0.532 105.069847 2.931 106.086281 4.712 107.049202 0.702 109.064804 1.266 115.05426 0.929 121.064697 1.056 123.080353 0.919 128.062057 2.045 129.069992 1.357 132.080826 0.952 133.064606 0.487 133.088715 1.347 134.096481 0.837 135.080505 3.434 137.059891 2.007 141.070053 1.743 142.077667 1.875 143.085587 1.717 144.057205 0.582 145.064865 1.283 146.072693 1.307 147.080475 0.472 148.051682 0.526 149.717957 0.885 151.075638 0.74 151.099228 2.665 152.062164 1.659 153.069962 3.429 154.07782 1.127 155.049088 1.088 155.085648 1.307 157.065125 0.667 158.072784 0.737 159.080643 1.73 160.052277 0.61 160.088409 1.769 161.059814 0.772 161.096252 2.803 162.067703 1.619 165.070221 3.725 166.077835 4.26 167.085892 1.076 168.057144 1.23 169.065063 4.915 170.072876 7.407 171.080658 1.58 173.05986 0.463 173.519714 0.545 173.523682 0.552 174.068024 0.76 175.075668 4.563 175.112091 2.12 178.078079 1.639 179.085846 4.229 180.05751 0.585 181.065109 8.983 181.10144 2.582 182.072876 19.671 183.044403 13.672 183.080704 2.098 184.052261 0.75 185.096405 9.008 187.07576 0.668 188.083252 1.651 189.071823 0.479 189.091309 1.613 190.077896 1.217 191.085861 1.537 194.073074 1.985 195.08078 1.373 196.087936 0.486 197.059952 4.811 197.096313 7.761 198.06781 88.125 199.075577 5.255 203.106903 6.413 207.08078 1.603 209.07373 0.554 209.096359 12.206 210.067993 1.954 211.075684 0.799 212.083252 0.792 213.091385 100.0 213.138611 0.681 214.063019 1.105 216.078262 0.668 224.082886 0.542 225.091446 20.952 226.099777 0.414 227.070648 0.508 227.107208 1.37 229.08606 0.801 231.101974 46.203999 236.107483 0.551 238.123535 0.403 239.107086 1.053 241.122314 0.552 242.09462 0.678 245.116913 0.532 254.117813 0.995 255.125504 2.517 257.117676 1.364 270.149323 18.868 288.15979 80.369003 288.197998 0.496 288.29007 12.091 END IONS BEGIN IONS TITLE=CCMSLIB00010140162 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140162 SCANS=10438 41.038628 1.156 42.033863 1.3 43.017899 2.738 43.054245 1.301 44.0495 8.997 45.033638 0.526 55.017834 17.913 56.049419 0.595 57.069839 3.793 58.062187 0.564 58.065105 10.505 70.065025 3.278 71.085617 0.798 79.054237 0.733 81.033409 1.031 81.069778 0.693 88.0756 2.321 91.054222 2.659 93.069885 1.456 94.065071 0.808 95.049049 1.176 103.054115 0.604 105.069847 3.326 106.086388 0.789 107.049202 0.797 109.064766 1.435 115.05426 1.054 121.064697 1.198 123.080353 1.043 128.062057 2.321 129.069992 1.54 132.080658 1.08 133.064606 0.553 134.096481 0.949 135.080475 3.896 141.070053 1.978 142.077667 2.127 143.085602 1.949 144.057205 0.66 145.064865 1.456 146.072693 1.483 147.080475 0.536 148.051682 0.597 151.075638 0.84 152.062164 1.883 153.069962 3.891 154.07782 1.279 155.049088 1.235 155.085648 1.483 157.065125 0.757 158.072784 0.836 159.080643 1.963 160.052277 0.692 160.088409 2.008 161.059814 0.876 161.096191 3.18 162.067703 1.838 165.070221 4.227 166.077835 4.834 167.085922 1.221 168.057144 1.396 169.065063 5.578 170.072876 8.405 171.080597 1.793 173.05986 0.526 174.068024 0.863 175.075562 5.177 175.112152 2.406 178.078079 1.86 179.085846 4.799 180.05751 0.663 181.065079 10.193 181.101578 2.59 182.072876 22.320999 183.044403 15.515 183.080704 2.381 184.052261 0.852 185.096359 10.221 187.07576 0.758 188.083252 1.874 189.071823 0.544 189.091293 1.634 190.077896 1.381 191.085648 1.744 194.072968 2.252 195.08078 1.558 196.087936 0.552 197.059952 5.459 197.09639 1.939 198.06781 100.0 199.075516 1.442 203.106812 2.257 207.081009 1.234 209.096313 1.426 210.068161 2.217 211.075684 0.907 212.083252 0.898 213.091446 37.396 214.063019 1.253 216.078262 0.758 224.082886 0.615 225.091888 1.066 227.070648 0.577 231.102188 1.119 236.107483 0.625 254.117813 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010140163 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140163 SCANS=10439 44.049568 5.288 55.017941 2.882 57.069939 1.386 58.065174 23.240999 71.085655 0.758 72.080849 0.62 85.101158 0.466 88.075699 1.979 93.069908 1.277 94.065224 1.043 106.08625 4.712 109.064873 1.266 132.081024 0.749 133.088699 1.347 135.080627 0.73 137.059845 2.007 143.085556 0.475 151.099274 2.382 161.096359 1.602 167.085846 0.512 171.080765 1.023 173.519714 0.545 175.075729 2.281 175.112 1.264 179.085831 1.709 181.065643 0.531 181.101501 2.582 182.072937 1.366 185.096664 1.481 189.091324 1.613 191.086349 0.701 194.073517 0.515 197.096359 7.761 198.067886 6.24 199.075638 5.255 203.106949 6.413 207.080872 1.603 209.07373 0.554 209.096375 12.206 210.067734 1.228 213.091415 100.0 213.138611 0.681 225.091522 20.952 226.099777 0.414 227.107117 1.37 229.08606 0.801 231.102081 46.203999 238.123535 0.403 239.10672 1.053 241.122635 0.469 242.09462 0.678 245.117081 0.532 255.125626 2.517 257.117828 0.976 270.149414 15.173 288.160065 19.818001 288.197998 0.496 288.290192 8.676 END IONS BEGIN IONS TITLE=CCMSLIB00010140164 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140164 SCANS=10440 44.049549 3.125 58.065125 22.299 106.086372 0.994 109.064728 0.711 133.088745 0.738 137.059937 1.932 149.717957 1.102 151.099182 3.316 173.523682 0.687 175.076126 0.828 181.100861 0.967 197.096222 4.556 198.067505 0.739 199.07547 3.281 203.106842 2.354 207.080109 0.761 209.096313 8.069 213.091278 41.548 225.091309 20.311001 227.107468 0.657 231.101868 55.734001 239.10762 0.912 241.12204 0.687 245.11673 0.584 255.124969 0.682 257.117584 1.697 270.149231 23.476999 288.159698 100.0 288.289978 15.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140165 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140165 SCANS=10441 41.038628 1.156 42.033863 1.3 43.017899 2.738 43.054245 1.301 44.049519 8.997 45.033638 0.526 55.017853 17.913 56.049419 0.595 57.069878 3.793 58.062187 0.564 58.065128 10.505 70.065063 3.278 71.085617 0.798 79.054237 0.733 81.033409 1.031 81.069778 0.693 88.075592 2.321 91.054222 2.659 93.069885 1.456 94.065071 0.808 95.049049 1.176 103.054115 0.604 105.069847 3.326 106.086388 0.789 107.049202 0.797 109.064766 1.435 115.05426 1.054 121.064697 1.198 123.080353 1.043 128.062057 2.321 129.069992 1.54 132.080658 1.08 133.064606 0.553 134.096481 0.949 135.080475 3.896 141.070053 1.978 142.077667 2.127 143.085602 1.949 144.057205 0.66 145.064865 1.456 146.072693 1.483 147.080475 0.536 148.051682 0.597 151.075638 0.84 152.062164 1.883 153.069962 3.891 154.07782 1.279 155.049088 1.235 155.085648 1.483 157.065125 0.757 158.072784 0.836 159.080643 1.963 160.052277 0.692 160.088409 2.008 161.059814 0.876 161.096191 3.18 162.067703 1.838 165.070129 4.227 166.077835 4.834 167.085922 1.221 168.057144 1.396 169.065048 5.578 170.072891 8.405 171.080597 1.793 173.05986 0.526 174.068024 0.863 175.075562 5.177 175.112152 2.406 178.078079 1.86 179.085846 4.799 180.05751 0.663 181.065079 10.193 181.101578 2.59 182.072876 22.320999 183.044403 15.515 183.080704 2.381 184.052261 0.852 185.09639 10.221 187.07576 0.758 188.083252 1.874 189.071823 0.544 189.091293 1.634 190.077896 1.381 191.085648 1.744 194.072968 2.252 195.08078 1.558 196.087936 0.552 197.059982 5.459 197.09639 1.939 198.06781 100.0 199.075516 1.442 203.106812 2.257 207.081009 1.234 209.096313 1.426 210.068161 2.217 211.075684 0.907 212.083252 0.898 213.091431 37.396 214.063019 1.253 216.078262 0.758 224.082886 0.615 225.091888 1.066 227.070648 0.577 231.102188 1.119 236.107483 0.625 254.117813 1.129 END IONS BEGIN IONS TITLE=CCMSLIB00010140166 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140166 SCANS=10442 44.049595 5.288 55.017941 2.882 57.069939 1.386 58.065201 23.240999 71.085655 0.758 72.080849 0.62 85.101158 0.466 88.075745 1.979 93.069908 1.277 94.065224 1.043 106.086327 4.712 109.064873 1.266 132.081024 0.749 133.088699 1.347 135.080627 0.73 137.059845 2.007 143.085556 0.475 151.099274 2.382 161.096359 1.602 167.085846 0.512 171.080765 1.023 175.075729 2.281 175.112 1.264 179.085831 1.709 181.065643 0.531 181.101501 2.582 182.072937 1.366 185.096664 1.481 189.091324 1.613 191.086349 0.701 194.073517 0.515 197.096344 7.761 198.067871 6.24 199.075638 5.255 203.106918 6.413 207.080872 1.603 209.07373 0.554 209.09639 12.206 210.067734 1.228 213.091415 100.0 213.138611 0.681 225.091507 20.952 226.099777 0.414 227.107117 1.37 229.08606 0.801 231.102081 46.203999 238.123535 0.403 239.10672 1.053 241.122635 0.469 242.09462 0.678 245.117081 0.532 255.125626 2.517 257.117828 0.976 270.149414 15.173 288.160004 19.818001 288.197998 0.496 288.290192 8.676 END IONS BEGIN IONS TITLE=CCMSLIB00010140167 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140167 SCANS=10443 44.049549 3.125 58.065166 22.299 106.086372 0.994 109.064728 0.711 133.088745 0.738 137.059937 1.932 151.099182 3.316 173.522736 0.586 175.076126 0.828 181.100861 0.967 197.096222 4.556 198.067505 0.739 199.07547 3.281 203.106842 2.354 207.080109 0.761 209.096313 8.069 213.091309 41.548 225.091324 20.311001 227.107468 0.657 231.101929 55.734001 239.10762 0.912 241.12204 0.687 245.11673 0.584 255.124969 0.682 257.117584 1.697 270.149261 23.476999 288.159698 100.0 288.290039 15.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140168 PEPMASS=304.14 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=MCE-DRUG NAME=pipemidic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140168 SCANS=10444 41.038601 0.236 42.03389 0.37 43.017937 0.218 43.054218 0.285 44.049488 1.017 46.995037 0.19 47.269218 0.159 51.022991 0.335 52.018238 0.847 53.002251 0.716 54.033897 0.215 54.277763 0.228 55.017723 0.203 58.065102 0.29 60.044559 0.304 62.01841 0.866 63.022961 0.152 64.014198 0.649 64.018196 0.202 66.021271 0.103 66.033844 0.332 67.029053 0.24 68.0131 3.306 68.049278 0.376 69.044731 0.251 70.028748 1.997 70.065025 6.162 76.018204 0.208 77.01342 0.164 78.033836 0.532 79.029083 0.87 80.013077 0.551 80.049484 0.464 90.033875 0.277 90.947617 0.204 91.029099 0.261 91.054092 0.651 92.036911 0.151 93.008385 0.202 93.044739 1.097 94.028748 0.314 94.040016 0.255 95.02401 14.292 96.044395 0.742 103.029091 1.132 105.044792 0.425 106.028786 0.312 106.03997 0.134 107.023972 0.117 107.060402 0.226 108.031853 0.265 111.055305 0.232 112.039337 0.151 117.044792 0.164 118.028778 0.398 118.040039 0.256 119.024063 0.495 119.04792 0.116 119.060371 0.358 120.019272 0.703 120.03183 0.151 120.055649 2.246 121.039673 3.3 121.063469 0.28 123.055244 0.229 131.024155 0.125 132.055679 0.143 134.047501 0.125 134.07135 0.18 135.055344 1.975 136.039368 0.756 136.050629 1.608 137.034637 0.67 138.013535 0.206 139.050293 1.299 141.070084 0.224 145.039841 0.123 146.034973 3.394 146.058823 0.243 147.055374 1.324 148.050598 19.323 148.061981 0.415 148.087036 0.809 149.058411 0.138 149.070999 0.506 149.71312 0.364 149.71582 0.406 149.719147 0.276 150.046448 0.23 152.062119 0.757 153.070114 0.109 155.04921 0.666 158.058762 0.272 159.06665 0.57 160.050781 0.353 160.074478 2.323 161.045929 0.888 161.058548 0.202 161.082382 0.363 161.943481 0.284 162.06633 13.522 163.046463 0.217 163.061584 5.047 164.045609 1.744 166.007996 0.195 167.085434 0.23 169.064987 0.707 170.07283 0.249 172.050781 1.659 173.082581 0.613 173.519241 0.219 173.521973 0.169 173.524445 0.258 174.053787 0.389 174.067566 0.281 174.09024 0.425 175.061554 0.522 176.082108 3.235 181.06514 0.35 182.072876 0.443 183.044342 0.878 185.096451 0.204 186.053818 0.286 187.061722 3.422 188.069458 2.472 188.082123 0.298 189.037277 0.426 189.041092 0.109 189.045853 0.296 189.064285 0.158 189.067169 0.422 189.069321 0.323 189.077271 65.842003 189.08522 0.318 189.08725 0.387 189.090118 0.23 189.117386 0.417 190.097702 2.118 191.092804 3.655 192.076843 0.512 197.059921 0.314 198.067566 3.412 199.0616 0.284 200.069611 0.549 201.077347 0.297 202.085236 1.531 203.093109 0.327 207.05191 0.438 209.096466 0.263 213.069717 0.214 213.077606 0.195 213.091354 4.074 215.056671 2.64 215.09317 4.557 217.060104 0.302 217.08165 0.102 217.089417 0.159 217.092545 0.204 217.096359 0.761 217.098694 0.54 217.108704 100.0 217.118546 0.385 217.121094 0.564 217.12468 0.211 217.128006 1.254 217.131485 0.12 217.146744 0.784 217.157791 0.698 217.172745 0.313 223.944275 0.749 225.941193 0.607 226.011795 0.265 228.100632 0.237 231.102432 1.462 233.067459 6.243 235.081314 0.191 243.12439 6.059 243.153168 0.227 258.098419 0.223 259.082977 0.273 260.151367 9.327 261.098846 7.862 276.109741 0.689 286.132538 0.702 304.059753 0.416 304.077972 0.528 304.141724 63.641998 304.299774 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010140169 PEPMASS=304.14 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=MCE-DRUG NAME=pipemidic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140169 SCANS=10445 41.038601 0.236 42.033772 0.37 43.054218 0.285 44.049465 1.017 46.995037 0.19 54.275497 0.2 54.278507 0.209 55.017723 0.203 58.065102 0.29 60.044559 0.304 62.01841 0.866 64.014198 0.649 68.049278 0.376 70.028633 0.702 70.065025 6.162 79.029121 0.206 90.947617 0.204 91.054092 0.651 93.044434 0.291 95.023895 3.5 96.04425 0.297 105.044853 0.217 119.060097 0.281 120.05558 2.151 121.039581 2.229 123.055199 0.229 135.055481 0.619 136.050629 0.782 138.013535 0.206 139.050323 1.299 146.035004 2.753 147.05542 1.324 148.050568 19.323 148.061981 0.415 148.087112 0.809 149.070892 0.506 159.066696 0.521 160.050888 0.353 160.074478 1.409 161.045944 0.888 161.058533 0.202 161.082367 0.363 161.943481 0.284 162.066376 13.522 163.046463 0.217 163.061615 5.047 164.04567 1.744 166.007996 0.195 167.085434 0.23 172.050842 1.659 173.082733 0.453 173.519241 0.219 174.053665 0.389 174.067566 0.281 174.090164 0.425 175.061554 0.522 176.082108 3.235 181.065262 0.267 182.072891 0.443 183.04454 0.21 185.096603 0.204 186.053818 0.286 187.061752 3.422 188.069458 2.472 189.037277 0.426 189.045853 0.296 189.077286 65.842003 189.117386 0.417 190.097778 2.118 191.092804 3.655 192.076859 0.512 198.067627 3.412 199.061661 0.284 200.069656 0.549 201.077255 0.297 202.085281 1.531 203.093109 0.327 207.05191 0.438 209.096466 0.263 213.069717 0.214 213.091385 4.074 215.056717 2.64 215.093262 4.557 217.060104 0.302 217.108719 100.0 217.128006 1.254 217.146744 0.784 217.157791 0.698 217.172745 0.313 223.944275 0.749 225.941193 0.607 226.011795 0.265 228.100601 0.237 231.102432 1.462 233.067459 6.243 235.081314 0.191 243.124466 6.056 243.153168 0.227 258.098419 0.223 259.082977 0.273 260.151367 9.327 261.098846 7.862 276.109741 0.689 286.132538 0.702 304.059753 0.416 304.077972 0.528 304.141724 63.641998 304.299774 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010140170 PEPMASS=304.14 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=MCE-DRUG NAME=pipemidic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140170 SCANS=10446 41.038601 0.358 42.033772 0.562 43.054218 0.432 44.049454 1.545 55.017723 0.308 58.065063 0.344 62.018368 0.716 64.01413 0.532 68.049278 0.571 70.028633 1.066 70.064972 7.671 79.029121 0.313 90.947617 0.31 91.054108 0.988 93.044434 0.442 95.023895 5.316 96.04425 0.451 105.044853 0.33 119.060097 0.427 120.055573 3.266 121.039581 3.386 123.055199 0.348 135.055481 0.94 136.050629 1.187 138.013535 0.313 139.050323 1.973 146.035019 4.182 147.055374 2.011 148.050583 29.347 148.061981 0.63 148.087082 1.229 149.070892 0.769 159.066696 0.791 160.050888 0.537 160.074478 2.14 161.045944 1.348 161.058533 0.306 161.082367 0.551 162.066406 20.537001 163.046463 0.33 163.061646 7.665 164.045654 2.648 172.050858 2.519 173.082733 0.688 174.053665 0.591 174.067566 0.427 174.090164 0.645 175.061554 0.792 176.08223 4.913 181.065262 0.405 182.072876 0.672 183.04454 0.319 185.096603 0.31 186.053818 0.435 187.061783 5.197 188.069595 3.755 189.037277 0.647 189.045853 0.449 189.077393 100.0 189.117844 0.633 190.097885 3.217 191.093002 2.766 192.076828 0.777 198.067734 5.181 199.061661 0.431 200.069656 0.833 201.077255 0.45 202.085388 2.325 203.093384 0.497 207.052231 0.665 213.091583 1.951 215.0569 4.01 215.093384 6.921 217.108994 47.882999 228.100021 0.306 233.067642 9.481 243.124832 2.637 258.098419 0.339 259.082977 0.415 276.11026 0.791 304.141846 1.692 END IONS BEGIN IONS TITLE=CCMSLIB00010140171 PEPMASS=304.14 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=MCE-DRUG NAME=pipemidic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140171 SCANS=10447 62.018353 1.019 64.01416 0.621 70.064926 1.716 161.943481 0.446 173.519241 0.344 189.077271 0.828 191.092941 2.097 209.096466 0.413 213.091751 1.447 217.060104 0.475 217.108932 73.649002 223.944275 1.177 225.941193 0.954 226.011795 0.417 231.102402 2.298 243.124741 3.058 260.151367 14.655 261.098907 12.354 286.131989 1.102 304.059753 0.654 304.077972 0.829 304.141846 100.0 304.299774 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010140172 PEPMASS=304.14 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=MCE-DRUG NAME=pipemidic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140172 SCANS=10448 44.049507 0.327 46.995037 0.19 54.275497 0.2 54.278507 0.209 58.065132 0.29 60.044559 0.304 62.018475 0.866 64.014267 0.649 70.065086 6.162 91.05407 0.559 120.055641 0.227 121.039551 0.233 146.034851 0.268 147.055634 0.252 148.050537 4.584 148.087173 0.376 162.066223 3.131 163.061478 1.426 164.045822 0.205 166.007996 0.195 167.085434 0.23 172.05072 0.261 175.061539 0.253 176.081955 2.891 182.072906 0.197 187.0616 0.59 188.069214 1.285 189.077103 42.230999 189.116776 0.319 190.097641 1.786 191.092651 3.655 192.076889 0.327 198.067383 1.376 202.085037 0.704 203.092773 0.269 207.051285 0.227 213.069717 0.214 213.091248 4.074 215.056427 1.664 215.093094 3.511 217.108521 100.0 217.128006 1.254 217.146744 0.784 217.157791 0.698 217.172745 0.313 228.101089 0.237 231.102539 0.346 233.067123 3.521 235.081314 0.191 243.124268 6.056 243.153168 0.227 260.151062 0.303 261.098358 0.908 276.109344 0.689 286.133728 0.335 304.140594 6.828 END IONS BEGIN IONS TITLE=CCMSLIB00010140173 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140173 SCANS=10449 41.038589 1.282 42.033848 0.426 43.01783 1.101 43.054253 0.901 44.0494 1.438 50.015144 0.271 51.022976 3.367 53.038544 0.937 55.017849 0.473 55.054073 20.561001 55.057907 0.501 56.049419 22.599001 56.05246 0.542 58.064976 3.504 60.080639 0.5 63.022957 0.811 65.038574 1.309 67.054008 1.108 72.080528 20.367001 74.059822 18.003 75.022903 0.329 76.030739 0.302 77.038567 2.967 78.046394 1.032 79.054146 3.637 81.069763 0.812 84.080605 1.813 86.05983 0.492 89.038551 1.557 91.054176 4.946 93.069824 4.172 94.041321 0.525 95.049133 8.816 98.096252 12.951 100.111839 1.056 102.046394 1.474 103.054199 5.112 105.044724 1.472 105.069786 5.471 110.096161 1.109 115.05423 6.304 116.062042 1.326 116.10685 23.886 117.069763 1.417 119.085304 0.873 121.064751 17.34 126.046417 0.967 127.054245 0.346 128.062042 3.635 129.069748 0.853 131.049362 0.337 131.08548 1.68 133.064728 10.635 133.100967 0.735 135.080399 0.657 141.069763 0.713 143.085129 0.935 144.056961 1.95 145.064682 0.727 147.080246 1.293 148.075409 0.616 149.698441 0.265 149.702194 0.448 149.706085 0.533 149.710205 0.781 149.713898 0.835 149.717041 1.232 149.71933 0.293 149.721893 0.724 149.725876 0.67 149.729828 0.411 149.733429 0.22 149.737106 0.269 149.744705 0.225 151.075302 1.435 158.072723 0.86 159.080505 11.114 159.116928 0.365 161.096085 3.407 165.070084 0.612 171.080872 0.595 173.519501 0.536 173.526917 0.619 175.111755 0.921 176.107574 0.521 177.091064 2.879 189.091141 0.463 212.128387 0.475 218.15361 0.73 231.137939 1.37 236.164795 0.468 254.174286 0.85 266.174164 1.214 290.210602 0.903 308.138641 0.745 308.222229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140174 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140174 SCANS=10450 41.03849 1.282 42.033825 0.426 43.01778 1.101 43.054169 0.871 44.049374 1.438 53.038437 0.937 55.01778 0.425 55.054073 20.561001 55.057907 0.501 56.049332 22.599001 56.05246 0.542 58.064941 3.504 60.080639 0.5 67.054008 1.108 72.080528 20.367001 74.059784 18.003 79.053955 1.591 81.069733 0.812 84.080605 1.813 86.05983 0.492 91.054024 4.946 93.069695 1.382 95.048866 0.928 98.096169 12.951 100.111839 1.056 103.054062 1.263 105.069641 4.158 110.096161 1.109 115.054306 0.596 116.106689 14.246 117.069656 1.417 119.085304 0.873 121.064629 8.391 128.06192 0.623 129.069595 0.791 131.085342 1.337 133.064621 4.704 133.100815 0.465 135.080399 0.657 141.069489 0.519 143.085129 0.935 144.056793 0.882 145.064682 0.727 147.080246 1.293 148.075409 0.616 151.075302 1.435 159.080383 3.819 161.096085 3.407 171.080872 0.595 173.519501 0.536 173.526917 0.619 175.111755 0.921 176.107574 0.521 177.091064 2.879 189.091141 0.463 212.128387 0.475 218.15361 0.73 231.137939 1.37 236.164795 0.468 254.174286 0.85 266.174164 1.214 290.210602 0.903 308.138641 0.745 308.222229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140175 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140175 SCANS=10451 41.038479 5.673 42.033833 1.883 43.017773 4.871 43.054176 3.856 44.049351 4.166 53.038441 4.147 55.01778 1.879 55.054077 90.983002 55.058704 2.068 56.049324 100.0 56.05246 2.397 58.064945 15.505 67.05407 4.902 72.080551 45.433998 74.059792 54.021 79.05394 7.039 81.06974 3.593 84.080627 6.375 86.059937 2.016 91.054031 21.886 93.069664 6.114 95.048866 4.106 98.096184 16.195999 100.111816 4.674 103.054062 5.591 105.069649 18.400999 115.054306 2.638 116.106781 17.965 117.069656 6.27 119.08548 2.944 121.064659 27.747 128.06192 2.757 129.069687 3.501 131.085358 5.517 133.064575 14.938 141.069489 2.294 144.056793 3.901 147.080124 3.528 148.075241 2.454 151.075317 3.512 159.080399 6.89 161.09642 2.397 173.520248 2.373 177.090714 2.468 END IONS BEGIN IONS TITLE=CCMSLIB00010140176 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140176 SCANS=10452 55.053936 1.855 56.04924 0.837 72.080376 4.93 74.059624 2.721 98.096039 3.809 116.106522 12.897 121.064293 0.618 159.080109 1.138 161.09581 2.231 173.526917 0.619 177.090897 2.099 212.128693 0.44 218.15361 0.73 231.137939 1.37 236.164795 0.468 254.174286 0.85 266.174164 1.214 290.210602 0.903 308.138641 0.745 308.222198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140177 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140177 SCANS=10453 41.038517 3.358 42.033817 2.063 43.017788 3.827 43.054157 2.672 44.049389 7.063 53.038429 2.535 55.054085 98.426003 55.057163 2.46 56.049339 90.445999 58.064941 15.961 60.080639 2.455 67.053902 3.25 72.080544 100.0 74.059799 88.393997 79.053993 3.155 81.069717 2.886 84.080589 8.902 86.059731 2.416 91.053993 11.123 93.069748 3.271 98.096199 63.588001 100.111877 3.353 105.069633 11.599 110.096161 5.443 116.106819 69.948997 117.069649 4.48 119.085175 4.287 121.064629 41.196999 128.061935 2.083 129.069489 3.383 131.085342 6.564 133.064651 23.094999 133.100815 2.282 135.080399 3.226 143.085129 4.593 145.064682 3.568 147.080322 6.348 148.075562 3.023 151.075287 7.046 159.08046 18.75 161.096222 16.729 171.080872 2.922 173.518616 2.197 175.111755 4.522 176.107574 2.558 177.091263 14.136 189.091141 2.272 212.128098 2.331 308.223267 6.068 END IONS BEGIN IONS TITLE=CCMSLIB00010140178 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140178 SCANS=10454 41.038479 5.673 42.033833 1.883 43.017773 4.871 43.054176 3.856 44.049351 4.166 53.038441 4.147 55.01778 1.879 55.05407 90.983002 55.058704 2.068 56.04932 100.0 56.05246 2.397 58.064945 15.505 67.05407 4.902 72.080544 45.433998 74.059792 54.021 79.05394 7.039 81.06974 3.593 84.080627 6.375 86.059937 2.016 91.054008 21.886 93.069664 6.114 95.048866 4.106 98.096176 16.195999 100.111816 4.674 103.054062 5.591 105.069649 18.400999 115.054306 2.638 116.106781 17.965 117.069656 6.27 119.08548 2.944 121.064636 27.747 128.06192 2.757 129.069687 3.501 131.085358 5.517 133.064575 14.938 141.069489 2.294 144.056793 3.901 147.080124 3.528 148.075241 2.454 151.075317 3.512 159.080399 6.89 161.09642 2.397 173.520248 2.373 177.090714 2.468 END IONS BEGIN IONS TITLE=CCMSLIB00010140179 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140179 SCANS=10455 55.053909 1.855 56.04924 0.837 72.08036 4.93 74.059624 2.721 98.095985 3.809 116.106491 12.897 121.064293 0.618 159.080109 1.138 161.09581 2.231 177.090897 2.099 212.128693 0.44 218.15361 0.73 231.137939 1.37 236.164795 0.468 254.174286 0.85 266.174164 1.214 290.210602 0.903 308.138641 0.745 308.222137 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140180 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Levobetaxolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 INCHI=InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 INCHIAUX=NWIUTZDMDHAVTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140180 SCANS=10456 41.038517 3.358 42.033817 2.063 43.017788 3.827 43.054157 2.672 44.049389 7.063 53.038429 2.535 55.054085 98.426003 55.057163 2.46 56.049335 90.445999 58.064941 15.961 60.080639 2.455 67.053902 3.25 72.080544 100.0 74.059799 88.393997 79.053993 3.155 81.069717 2.886 84.080589 8.902 86.059731 2.416 91.053993 11.123 93.069748 3.271 98.096199 63.588001 100.111877 3.353 105.069633 11.599 110.096161 5.443 116.106804 69.948997 117.069649 4.48 119.085175 4.287 121.064644 41.196999 128.061935 2.083 129.069489 3.383 131.085342 6.564 133.064636 23.094999 133.100815 2.282 135.080399 3.226 143.085129 4.593 145.064682 3.568 147.080322 6.348 148.075562 3.023 151.075287 7.046 159.08046 18.75 161.096222 16.729 171.080872 2.922 173.518616 2.197 175.111755 4.522 176.107574 2.558 177.091263 14.136 189.091141 2.272 212.128098 2.331 308.223267 6.068 END IONS BEGIN IONS TITLE=CCMSLIB00010140181 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140181 SCANS=10457 42.033932 0.163 44.049572 4.603 46.680672 0.279 50.015163 0.305 51.004154 4.043 51.022995 2.13 53.002254 1.359 54.033913 0.264 55.054287 1.595 57.013557 15.314 57.05735 1.083 58.065174 0.204 59.029221 0.149 60.044453 0.578 61.007313 0.113 62.015099 0.216 63.022968 3.685 68.013077 0.848 68.997093 0.143 70.028793 0.173 70.065163 0.461 72.044426 0.215 72.080803 0.293 74.015091 2.453 75.004097 4.144 75.022919 7.357 76.030731 0.215 77.00219 3.365 77.01976 3.177 77.038612 1.962 78.033852 0.455 80.0131 0.458 81.013535 6.517 81.044647 0.142 82.02874 0.191 83.029198 1.729 84.080833 0.146 84.983978 0.099 85.07605 6.139 85.991776 0.165 86.060066 1.763 86.083885 3.282 87.022964 0.339 87.091713 3.413 89.038582 0.396 90.046417 0.348 91.05423 0.595 94.021385 0.127 94.028786 0.388 95.024025 0.622 95.049171 1.867 96.037033 0.571 97.03968 0.388 97.044884 0.12 98.015114 1.375 99.022949 7.026 100.030754 1.313 100.075668 0.372 101.019775 18.004999 101.038582 1.253 105.044777 0.337 106.028809 0.426 107.029182 15.613 107.976288 0.125 108.008041 0.339 108.983986 0.738 109.039696 0.713 109.991814 0.163 113.034554 0.629 114.0914 6.313 117.033531 0.173 119.049156 1.537 120.008064 0.89 121.039703 0.235 122.023712 0.586 123.018944 0.5 125.015289 1.007 127.013626 0.299 127.026756 0.115 127.029877 0.489 127.032692 0.12 127.035461 100.0 127.037537 0.928 127.039818 0.874 127.043488 0.981 127.052528 0.327 129.044739 1.235 133.039764 0.217 134.023773 0.36 134.99968 2.436 136.003036 6.022 136.007492 24.66 136.01358 0.228 138.018692 2.163 140.034332 0.151 141.029572 0.878 149.034698 0.74 149.705673 0.185 149.713989 0.399 149.716202 0.607 149.722351 0.254 149.728378 0.151 150.018677 0.216 152.034271 0.138 153.010239 1.072 154.013565 6.394 161.034775 1.857 163.005905 3.197 163.997955 0.26 165.069519 23.143 168.029404 0.444 170.976501 16.235001 172.024887 0.333 173.522034 0.365 173.524811 0.432 173.529053 0.331 177.029724 12.165 178.013733 0.807 179.045441 0.176 182.008591 0.939 193.024719 0.23 193.061157 0.168 195.040283 2.542 196.024292 0.792 198.971512 23.496 200.019257 2.547 205.02475 0.337 221.09256 0.129 223.03537 2.499 227.99794 0.395 233.092529 3.526 249.08728 3.764 255.993347 4.254 267.098022 4.877 277.08252 9.202 295.07312 0.329 295.07785 0.186 295.092957 45.567001 295.112274 0.245 295.171539 0.274 377.13147 0.681 420.137299 13.004 END IONS BEGIN IONS TITLE=CCMSLIB00010140182 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140182 SCANS=10458 44.049606 3.157 46.680672 0.5 55.054295 0.64 60.044506 0.428 85.076096 2.861 86.060112 1.636 86.083916 4.882 87.091736 5.411 101.019707 0.612 107.029266 0.65 114.091438 8.446 127.013626 0.536 127.0355 100.0 127.043793 1.76 127.052528 0.587 136.007263 2.8 138.018753 1.272 149.716095 1.089 154.013626 3.923 161.035141 0.86 165.069565 41.499001 170.976624 10.802 172.024887 0.597 173.521759 0.655 173.529053 0.593 177.02977 5.082 178.013565 0.518 195.040314 3.678 196.024414 0.637 198.971588 31.409 200.019333 4.485 223.035355 3.469 227.99794 0.709 233.092575 6.322 249.087387 2.842 255.993347 7.629 267.098083 8.745 277.083313 2.254 295.093079 67.683998 295.171539 0.492 377.13147 1.221 420.137299 23.316999 END IONS BEGIN IONS TITLE=CCMSLIB00010140183 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140183 SCANS=10459 44.049606 3.157 55.054295 0.64 60.044506 0.428 85.076065 2.861 86.060112 1.636 86.083923 4.882 87.091736 5.411 101.019707 0.612 107.029266 0.65 114.091446 8.446 127.035484 100.0 127.043846 1.535 136.007263 2.8 138.018753 1.272 154.013626 3.923 161.035141 0.86 165.069534 4.922 170.976608 10.802 172.024887 0.597 173.521759 0.655 177.02977 5.082 178.013565 0.518 195.040314 3.678 196.024414 0.637 198.971542 23.458 200.019287 4.485 223.035278 3.469 233.092606 6.322 249.08757 2.842 267.098083 8.745 277.083649 1.335 295.093018 35.206001 END IONS BEGIN IONS TITLE=CCMSLIB00010140184 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140184 SCANS=10460 46.680672 1.204 87.091721 0.831 127.035522 24.406 149.716095 2.623 165.069565 100.0 173.529053 1.43 198.97168 17.74 227.99794 1.708 255.993347 18.382999 295.093414 42.537998 377.132507 2.942 420.137299 56.188 END IONS BEGIN IONS TITLE=CCMSLIB00010140185 PEPMASS=420.137 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=MCE-DRUG NAME=Dolutegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 INCHIAUX=RHWKPHLQXYSBKR-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140185 SCANS=10461 85.07618 1.08 86.0839 3.169 87.091736 5.686 114.091393 1.992 127.013626 0.563 127.035507 100.0 127.043739 1.849 127.052528 0.617 165.069565 14.994 170.976669 2.933 198.971603 33.014 200.019562 0.814 223.035782 0.62 233.092392 1.424 249.086731 0.85 267.098022 1.952 277.083099 2.369 295.093018 71.142998 295.171539 0.517 377.130035 0.942 END IONS BEGIN IONS TITLE=CCMSLIB00010140186 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140186 SCANS=10462 41.038689 3.439 42.033833 0.686 43.054317 0.239 44.049438 1.464 50.015182 0.36 51.022991 8.392 52.030804 0.189 53.038651 2.973 55.054291 7.255 56.049423 0.25 57.05722 0.445 57.069965 0.205 63.022957 0.287 65.038605 4.782 66.046471 0.161 67.05423 10.329 69.069878 2.413 70.064941 1.295 72.080559 23.372 72.085388 0.518 72.0877 0.506 77.038597 12.269 78.046432 0.544 79.054222 25.958 79.056587 0.37 81.069901 12.373 91.054253 12.261 92.062073 0.232 93.066437 0.132 93.069885 26.318001 93.073074 0.255 94.077751 0.674 95.049171 13.586 102.054794 0.456 102.091286 2.536 105.044815 2.012 105.069923 1.605 107.085518 11.291 107.094238 0.197 109.064857 1.239 119.060448 0.131 130.086121 1.357 133.101288 0.27 135.080078 0.512 135.105591 0.1 135.108932 0.26 135.116806 100.0 135.12294 0.934 135.127289 0.898 135.135117 0.525 135.14061 0.477 145.097015 1.076 149.714035 0.242 149.717438 0.337 173.525085 0.225 236.164764 1.889 281.222748 42.709 281.294464 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010140187 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140187 SCANS=10463 42.033779 1.376 44.0494 2.934 55.054119 0.688 56.049351 0.501 57.057156 0.893 67.05407 3.547 69.069633 0.618 70.064896 2.597 72.080528 46.855 72.085388 1.039 72.0877 1.014 79.054024 8.921 81.06971 2.328 91.053993 0.91 93.069702 12.394 95.048882 0.688 102.054794 0.915 102.091026 1.868 107.085342 11.952 107.094238 0.394 130.086029 2.72 135.080078 1.027 135.116684 100.0 135.127472 1.801 135.135117 1.052 135.14061 0.956 145.097015 2.158 173.525467 0.45 236.164856 2.257 281.222748 85.622002 281.294464 0.473 END IONS BEGIN IONS TITLE=CCMSLIB00010140188 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140188 SCANS=10464 42.033775 1.578 44.049431 3.366 55.054119 0.789 56.049351 0.574 57.057156 1.024 67.05407 4.068 69.069633 0.709 70.064934 2.979 72.080589 53.743999 72.085526 0.689 72.087799 0.866 79.054039 10.233 81.069687 2.67 91.053993 1.043 93.069725 14.216 95.048882 0.789 102.054855 1.05 102.091118 1.369 107.085365 13.71 107.094238 0.452 130.08609 0.775 135.116806 100.0 135.140747 0.862 145.097336 0.45 173.525467 0.517 281.222992 0.848 END IONS BEGIN IONS TITLE=CCMSLIB00010140189 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140189 SCANS=10465 72.080437 4.023 130.085953 1.893 135.080078 1.2 135.116501 10.85 145.096878 1.113 236.16478 0.764 281.222717 100.0 281.294464 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010140190 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140190 SCANS=10466 42.033787 0.452 44.049332 1.289 67.054016 0.498 70.064827 1.26 72.080475 43.241001 72.085304 1.039 72.087624 1.014 79.053978 1.867 81.069809 0.408 93.069595 2.76 102.054733 0.811 102.090965 1.868 107.085258 3.836 130.08606 2.72 135.116592 100.0 135.127472 1.801 135.135117 1.052 135.140503 0.956 145.097015 2.158 236.164886 2.257 281.222961 12.217 END IONS BEGIN IONS TITLE=CCMSLIB00010140191 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140191 SCANS=10467 42.033775 1.578 44.049435 3.366 55.054119 0.789 56.049351 0.574 57.057156 1.024 67.054054 4.068 69.069633 0.709 70.064941 2.979 72.080589 53.743999 72.085526 0.689 72.087799 0.866 79.054039 10.233 81.069672 2.67 91.053993 1.043 93.069725 14.216 95.048882 0.789 102.054855 1.05 102.091118 1.369 107.085365 13.71 107.094238 0.452 130.08609 0.775 135.116806 100.0 135.140747 0.862 145.097336 0.45 173.525467 0.517 281.222992 0.848 END IONS BEGIN IONS TITLE=CCMSLIB00010140192 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140192 SCANS=10468 72.080444 4.023 130.086014 1.893 135.080124 1.2 135.116516 10.85 145.096878 1.113 236.16478 0.764 281.222717 100.0 281.294464 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010140193 PEPMASS=281.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tromantadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOCC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/t12-,13+,14-,16? INCHIAUX=UXQDWARBDDDTKG-HCSGYOBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140193 SCANS=10469 42.033787 0.452 44.049332 1.289 67.054016 0.498 70.064827 1.26 72.080452 43.241001 72.085304 1.039 72.087624 1.014 79.05394 1.867 81.069809 0.408 93.06958 2.76 102.054733 0.811 102.090965 1.868 107.08519 3.836 130.086044 2.72 135.116547 100.0 135.127472 1.801 135.135117 1.052 135.140503 0.956 145.09697 2.158 236.16481 2.257 281.2229 12.217 END IONS BEGIN IONS TITLE=CCMSLIB00010140194 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140194 SCANS=10470 41.03867 0.37 42.033909 0.147 44.013161 1.453 45.524139 0.174 50.015167 0.148 51.022999 1.281 53.038639 1.229 59.530121 0.227 62.015102 0.175 63.022961 1.536 65.038597 11.585 77.038589 5.131 79.05423 0.631 81.033569 0.077 83.060196 2.515 89.038605 0.506 90.046463 0.093 91.05423 27.59 91.056938 0.373 95.049171 15.529 95.051949 0.267 103.054298 1.281 104.042915 0.092 104.045158 0.284 104.049469 53.842999 104.052834 0.699 104.056152 0.132 105.033485 2.759 105.044762 2.122 105.069908 0.203 106.065163 0.359 107.049179 0.072 115.051987 0.071 115.054245 15.149 115.056541 0.191 115.058983 0.139 116.04953 0.166 116.062073 0.446 117.057419 2.295 117.069893 22.224001 117.072044 0.13 117.074867 0.155 118.065208 0.124 120.08078 1.479 122.060081 0.321 128.062088 0.063 130.065308 0.148 132.041489 0.071 132.044434 11.809 132.04689 0.126 132.050232 0.099 132.080795 0.907 133.052216 0.12 139.054291 0.231 142.065414 0.1 145.076187 0.065 149.702225 0.103 149.713135 0.193 149.715683 0.297 149.718597 0.185 149.726715 0.099 150.046753 0.081 152.062119 0.435 153.069946 0.134 155.085526 0.305 160.075775 0.284 161.083633 0.166 163.054321 0.163 164.062225 0.168 165.070038 3.615 166.065384 0.081 166.077866 0.193 167.07312 0.639 167.085785 1.447 173.522415 0.202 173.524551 0.229 176.062317 0.067 178.077942 1.057 179.085846 0.192 180.08107 0.295 180.093506 0.225 181.065216 0.085 181.088806 0.171 182.081284 0.089 182.084351 0.158 182.087097 0.468 182.08931 0.344 182.093094 0.539 182.096619 72.119003 182.106064 0.454 182.108871 0.203 182.111374 0.069 183.080719 0.388 187.054443 0.086 189.070053 0.32 190.065216 0.095 191.073105 0.178 191.085724 0.216 192.080917 0.185 193.088852 0.636 193.101501 1.054 194.096756 0.102 195.117004 2.258 202.077927 0.167 203.085831 0.115 204.081161 0.425 205.088821 0.375 208.11235 0.711 209.083908 0.294 210.080093 0.077 210.09166 13.071 210.127991 0.148 216.081116 0.102 217.088928 0.14 218.096802 0.16 219.104675 0.079 220.112442 0.573 237.115341 0.138 238.066467 0.34 238.077698 0.251 238.10054 0.171 238.104675 0.29 238.108566 0.726 238.111603 0.659 238.122894 100.0 238.134445 0.248 238.137161 0.613 238.141251 0.21 238.145294 0.081 238.149139 0.105 238.16806 0.256 238.179825 0.342 320.176361 4.35 END IONS BEGIN IONS TITLE=CCMSLIB00010140195 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140195 SCANS=10471 44.013008 0.545 83.060196 4.986 91.054054 18.658001 103.054672 0.348 104.049332 8.31 105.033356 0.914 106.065086 0.319 115.054123 5.642 117.058006 0.736 117.069763 15.613 120.080589 1.277 132.044388 10.543 132.080612 0.547 165.069962 1.378 167.085999 1.244 173.522247 0.4 173.525146 0.454 178.078033 0.46 182.096725 41.43 183.081161 0.354 193.101761 0.578 195.117157 0.371 208.112488 0.483 210.091919 7.939 220.112518 0.378 238.066467 0.675 238.077698 0.498 238.123001 100.0 238.16806 0.507 238.179825 0.678 320.176361 8.624 END IONS BEGIN IONS TITLE=CCMSLIB00010140196 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140196 SCANS=10472 44.013008 1.315 83.060173 10.26 91.054054 45.035 103.054672 0.839 104.049332 20.056999 105.033356 2.205 106.065086 0.77 115.054123 13.618 117.058006 1.777 117.069763 37.686001 120.080589 3.082 132.044388 25.445999 132.080612 1.319 165.069962 3.327 167.085999 3.002 173.525146 1.096 178.078033 1.11 182.096725 100.0 183.081161 0.854 193.101761 1.396 195.117661 0.894 208.112488 1.165 210.091904 19.162001 220.112518 0.912 238.123215 4.82 END IONS BEGIN IONS TITLE=CCMSLIB00010140197 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140197 SCANS=10473 83.060341 5.296 173.522263 0.464 238.066879 0.732 238.123016 100.0 238.167664 0.378 238.179947 0.658 320.17627 10.022 END IONS BEGIN IONS TITLE=CCMSLIB00010140198 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140198 SCANS=10474 83.060081 4.986 117.069687 0.346 173.522217 0.341 182.096817 0.562 195.116577 0.325 210.09198 0.878 238.066086 0.675 238.077698 0.498 238.122971 100.0 238.16832 0.507 238.179733 0.678 320.176819 2.256 END IONS BEGIN IONS TITLE=CCMSLIB00010140199 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140199 SCANS=10475 44.013008 1.315 83.060196 10.26 91.054077 45.035 103.054672 0.839 104.049347 20.056999 105.033356 2.205 106.065086 0.77 115.054153 13.618 117.058006 1.777 117.069794 37.686001 120.080688 3.082 132.044418 25.445999 132.080612 1.319 165.070038 3.327 167.085999 3.002 173.525146 1.096 178.078033 1.11 182.096741 100.0 183.081161 0.854 193.101761 1.396 195.117661 0.894 208.112488 1.165 210.091934 19.162001 220.112518 0.912 238.123199 4.82 END IONS BEGIN IONS TITLE=CCMSLIB00010140200 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140200 SCANS=10476 83.060448 5.296 238.066879 0.732 238.123047 100.0 238.167664 0.378 238.179947 0.658 320.176178 10.022 END IONS BEGIN IONS TITLE=CCMSLIB00010140201 PEPMASS=320.176 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=MCE-DRUG NAME=Imidafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140201 SCANS=10477 83.060097 4.986 117.069687 0.346 182.096817 0.562 195.116577 0.325 210.09198 0.878 238.066086 0.675 238.077698 0.498 238.123001 100.0 238.16832 0.507 238.179733 0.678 320.177002 2.256 END IONS BEGIN IONS TITLE=CCMSLIB00010140202 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140202 SCANS=10478 42.03384 1.271 82.064964 2.289 84.073997 0.429 84.080528 100.0 84.086296 2.095 84.0895 1.503 84.092247 0.984 84.095741 0.419 91.054207 0.425 98.096138 0.476 115.054207 0.273 117.057343 0.172 117.069855 0.466 143.072983 0.242 144.080811 1.597 149.71463 0.224 149.717026 0.213 173.521255 0.27 173.523758 0.323 173.52951 0.205 383.179291 6.968 END IONS BEGIN IONS TITLE=CCMSLIB00010140203 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140203 SCANS=10479 42.03384 1.271 82.064964 2.289 84.073997 0.429 84.080528 100.0 84.086296 2.095 84.0895 1.503 84.092247 0.984 84.095741 0.419 98.096138 0.476 144.080826 1.285 173.521255 0.27 173.523758 0.323 173.52951 0.205 383.179291 6.968 END IONS BEGIN IONS TITLE=CCMSLIB00010140204 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140204 SCANS=10480 42.033813 1.314 82.064964 2.368 84.080582 100.0 84.086212 2.167 84.089592 1.285 84.092278 1.017 84.095764 0.417 98.096275 0.403 144.080795 1.329 173.523361 0.326 END IONS BEGIN IONS TITLE=CCMSLIB00010140205 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140205 SCANS=10481 42.033989 0.221 82.064919 0.338 84.073997 0.429 84.080589 100.0 84.086243 1.918 84.089577 1.382 84.092247 0.982 84.095787 0.419 98.096169 0.476 144.080856 0.593 173.524155 0.323 173.52951 0.205 383.180115 0.943 END IONS BEGIN IONS TITLE=CCMSLIB00010140206 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140206 SCANS=10482 84.08033 100.0 84.086449 2.762 84.089355 2.48 84.092186 0.959 84.09565 0.493 98.095909 0.511 173.521255 0.445 383.179199 11.498 END IONS BEGIN IONS TITLE=CCMSLIB00010140207 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140207 SCANS=10483 42.033829 1.314 82.06498 2.368 84.080589 100.0 84.086205 2.167 84.0896 1.285 84.092308 1.017 84.095764 0.417 98.096275 0.403 144.080841 1.329 173.523361 0.326 END IONS BEGIN IONS TITLE=CCMSLIB00010140208 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140208 SCANS=10484 42.033989 0.221 82.064919 0.338 84.073997 0.429 84.080597 100.0 84.086258 1.918 84.089554 1.382 84.09227 0.982 84.095787 0.419 98.096169 0.476 144.080978 0.593 173.52951 0.205 383.180328 0.943 END IONS BEGIN IONS TITLE=CCMSLIB00010140209 PEPMASS=383.179 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=MCE-DRUG NAME=Eletriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 INCHIAUX=PWVXXGRKLHYWKM-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140209 SCANS=10485 84.080338 100.0 84.086449 2.762 84.089355 2.48 84.092186 0.959 84.09565 0.493 98.095909 0.511 383.179169 11.498 END IONS BEGIN IONS TITLE=CCMSLIB00010140210 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140210 SCANS=10486 42.033745 0.622 50.015171 0.283 51.022987 1.418 53.038628 0.278 56.049286 1.331 57.013542 19.802999 59.029194 6.871 62.015121 0.562 63.022949 9.813 65.038597 0.376 70.064865 0.548 74.015106 0.485 75.022919 0.909 76.030746 0.415 77.038574 2.668 78.046394 0.423 81.013519 0.729 83.029152 41.553001 83.031403 0.532 86.015137 0.188 87.022934 0.827 89.038589 3.882 94.064545 0.17 95.049164 3.537 96.037003 0.206 97.04483 0.244 98.015121 0.292 99.022964 0.226 100.030792 0.141 102.046417 0.855 103.054184 5.084 105.013527 0.215 105.044762 0.503 107.029198 0.516 109.007278 0.229 109.040375 0.41 109.044754 100.0 109.048355 1.272 109.05246 0.793 109.058144 0.732 109.061775 0.544 110.015144 0.267 111.022957 0.553 113.038681 0.328 115.054276 0.798 117.069771 0.11 120.037033 0.404 121.044693 0.788 122.015167 0.178 123.022873 0.122 123.060387 6.045 123.071045 0.144 125.038643 0.497 126.046432 1.683 127.054253 0.704 128.062088 2.216 129.013596 0.12 129.044769 0.159 129.069794 1.229 131.029236 0.191 131.999466 0.145 133.044861 2.368 134.015167 0.229 134.052643 1.796 135.023041 0.172 135.060333 3.511 137.03862 0.297 143.049255 0.135 144.037201 0.106 145.044891 0.181 145.064819 2.097 146.052673 5.716 147.047073 0.177 147.060455 9.832 149.069092 0.151 149.076111 24.122999 149.083008 0.174 149.087097 0.239 149.713226 0.156 149.716202 0.403 149.718674 0.148 150.046494 0.375 151.035431 0.321 155.02916 0.151 155.060394 1.064 157.044876 0.528 161.038727 1.422 162.046524 0.652 163.054337 2.588 168.037292 0.126 170.052826 0.89 173.518661 0.313 173.522156 0.457 173.525146 0.443 173.526779 0.204 173.52861 0.334 173.531738 0.225 177.051239 0.141 177.070068 0.359 179.029449 0.291 180.03717 0.255 181.044998 1.032 182.052841 1.643 183.042404 0.177 183.050919 0.145 183.05571 0.141 183.060654 20.01 183.070129 0.107 188.043365 0.532 188.991669 0.164 193.002899 0.524 197.057556 0.146 197.076462 0.577 198.065262 0.267 200.043442 0.095 201.028076 1.032 201.05127 6.534 201.056793 0.103 202.059113 0.998 203.055679 0.162 203.066879 21.919001 203.07811 0.173 205.003311 0.283 207.01976 0.145 217.083038 0.52 233.034561 0.27 262.061066 0.35 272.065613 0.594 274.061523 0.933 292.071838 0.433 506.166199 0.795 524.177673 9.364 END IONS BEGIN IONS TITLE=CCMSLIB00010140211 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140211 SCANS=10487 42.033745 1.091 56.049286 2.338 57.013462 0.331 70.064865 0.963 77.038605 0.305 83.028893 2.067 94.064545 0.298 103.053947 3.665 109.044579 100.0 109.05246 1.392 109.058144 1.285 109.061775 0.955 115.054298 0.357 121.044624 1.383 123.060257 8.299 123.071045 0.254 129.069656 1.418 133.045273 0.309 134.052536 0.691 135.060333 6.165 145.064667 0.64 147.047073 0.311 147.060364 6.51 149.076019 22.228001 149.087097 0.419 155.060196 0.331 173.518661 0.549 173.521225 0.803 173.529114 0.587 173.531738 0.396 177.070068 0.63 183.042404 0.31 183.060715 5.454 188.991669 0.288 193.002899 0.919 197.057556 0.256 197.076462 1.014 198.065262 0.469 201.028076 1.811 201.051346 1.171 202.059174 0.382 203.06694 18.677 205.003311 0.497 207.01976 0.255 217.083038 0.912 233.034561 0.474 262.061066 0.615 272.065613 1.044 274.061523 1.638 292.071838 0.76 506.166199 1.396 524.177673 16.441999 END IONS BEGIN IONS TITLE=CCMSLIB00010140212 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140212 SCANS=10488 42.033745 1.091 56.049286 2.338 57.013462 0.331 70.064865 0.963 77.038605 0.305 83.028893 2.067 94.064545 0.298 103.053947 3.665 109.044579 100.0 109.05246 1.392 109.058144 1.285 109.061775 0.955 115.054298 0.357 121.044624 1.383 123.060257 8.299 123.071045 0.254 129.069656 1.418 133.045273 0.309 134.052536 0.691 135.060333 6.165 145.064667 0.64 147.047073 0.311 147.060364 6.51 149.076019 22.228001 149.087097 0.419 155.060196 0.331 173.518661 0.549 173.521225 0.803 177.070068 0.63 183.042404 0.31 183.060715 5.454 188.991669 0.288 193.002899 0.919 197.057556 0.256 197.076462 1.014 198.065262 0.469 201.028076 1.811 201.051346 1.171 202.059174 0.382 203.06694 18.677 205.003311 0.497 207.01976 0.255 217.083038 0.912 233.034561 0.474 262.061066 0.615 272.065613 1.044 274.061523 1.638 292.071838 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010140213 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140213 SCANS=10489 173.529114 3.57 173.531738 2.407 506.166199 8.493 524.177673 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140214 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140214 SCANS=10490 42.033745 1.091 56.049309 2.16 70.064888 0.944 83.02887 2.067 103.05394 3.516 109.044594 100.0 109.052528 1.131 109.058151 1.285 109.061707 0.955 121.044563 1.383 123.06028 8.299 129.069717 1.418 134.052612 0.691 135.060349 5.724 145.064468 0.64 147.060379 6.414 149.07605 22.228001 149.087265 0.419 177.070267 0.63 183.06076 5.04 193.002899 0.919 197.076294 0.905 201.02803 1.811 201.051422 0.995 203.066971 17.599001 205.003494 0.497 217.082962 0.817 233.03511 0.474 262.06131 0.615 272.065399 0.898 274.061584 1.638 292.071869 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010140215 PEPMASS=524.177 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=MCE-DRUG NAME=PENFLURIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140215 SCANS=10491 173.531738 2.407 506.166199 8.493 524.177429 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140216 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril/Valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140216 SCANS=10492 41.038681 1.121 55.017628 1.652 55.054302 1.038 69.033531 1.894 69.069817 7.207 70.06514 1.449 91.054199 2.51 98.06002 7.889 100.039291 0.597 101.023033 1.245 112.075714 0.532 115.054207 2.636 128.062073 1.299 141.069733 0.604 149.701889 0.529 149.710815 1.076 149.713867 1.923 149.716583 3.4 149.718369 1.287 149.725403 0.962 151.054474 0.789 152.062073 14.514 155.085709 0.664 165.070038 26.948999 166.077835 1.209 167.085709 23.346001 169.064865 1.319 169.10144 0.641 173.517532 1.236 173.520966 0.507 173.523682 1.76 173.525772 1.717 173.530975 1.296 176.062241 7.142 177.070084 9.807 178.07785 100.0 178.086868 0.662 179.085709 7.479 181.101364 0.711 189.069946 0.594 190.077606 0.733 191.085693 2.892 192.093475 2.291 193.088974 0.512 193.101364 71.334 193.106598 0.585 195.080551 0.625 196.11235 0.615 221.132843 2.872 231.116837 1.405 249.127365 1.983 266.14798 1.226 266.154266 91.144997 320.165222 1.202 348.159729 4.335 366.170868 2.345 412.212402 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010140217 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril/Valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140217 SCANS=10493 55.017628 3.233 69.069664 8.008 98.059914 9.255 101.023033 2.436 165.070023 24.962 167.085709 26.062 173.517532 2.418 173.523117 3.226 173.530975 2.535 178.077957 35.426998 179.085754 13.995 193.10144 85.410004 221.132858 5.619 231.116669 2.75 249.12709 3.879 266.154236 100.0 320.16568 2.352 348.159729 8.481 366.170868 4.588 412.212402 2.842 END IONS BEGIN IONS TITLE=CCMSLIB00010140218 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril/Valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140218 SCANS=10494 55.017628 3.785 69.069664 9.376 98.059914 10.836 101.023033 2.852 165.070023 29.226 167.085709 30.514 173.517532 2.831 178.077957 41.479 179.085754 16.385 193.101456 100.0 221.133072 6.579 266.154846 8.401 END IONS BEGIN IONS TITLE=CCMSLIB00010140219 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril/Valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140219 SCANS=10495 173.523117 4.065 249.127686 2.628 266.154236 100.0 348.160278 10.688 366.170868 5.783 412.212402 3.582 END IONS BEGIN IONS TITLE=CCMSLIB00010140220 PEPMASS=412.212 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=MCE-DRUG NAME=Sacubitril/Valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 INCHIAUX=PYNXFZCZUAOOQC-UTKZUKDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140220 SCANS=10496 173.530975 2.535 193.100891 3.591 221.132553 4.15 231.116669 2.75 249.12677 3.879 266.154205 100.0 320.16568 2.352 348.158997 6.44 END IONS BEGIN IONS TITLE=CCMSLIB00010140221 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140221 SCANS=10497 53.038662 1.294 55.054268 4.646 57.069958 2.836 77.038605 1.388 80.049561 1.285 84.080803 7.086 95.049103 1.239 115.054306 2.133 140.049576 4.989 149.699783 1.176 149.705856 2.603 149.712662 3.617 149.715546 8.101 149.71785 5.122 149.724884 2.644 149.731018 1.645 149.737961 1.119 151.054337 2.559 152.062119 28.624001 153.070007 21.528999 154.065186 1.508 163.054382 5.222 164.049515 1.78 164.062271 2.534 165.070084 39.973 166.065262 2.85 166.077896 2.314 167.073227 2.088 167.085709 3.456 169.065002 3.838 173.52124 4.15 173.523834 4.655 173.526154 3.298 173.5298 2.454 177.057465 5.708 177.070206 1.509 178.065369 5.751 178.078094 22.211 179.073151 9.982 179.085724 4.514 179.087769 2.669 180.08107 76.314003 181.064972 9.054 188.049637 2.113 190.065414 53.970001 191.073196 7.495 192.068466 14.905 192.080978 8.869 193.088867 15.529 194.096756 15.127 195.080597 5.47 196.07608 4.601 205.076355 19.202999 206.084259 31.787001 207.091995 99.955002 208.076035 53.269001 209.107727 11.039 210.091751 27.816 235.087143 9.519 235.098282 100.0 247.087158 1.438 291.149872 67.32 306.17218 28.759001 352.177979 6.79 362.223145 10.291 418.225494 4.616 END IONS BEGIN IONS TITLE=CCMSLIB00010140222 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140222 SCANS=10498 55.054272 1.844 57.069984 2.836 140.049622 4.989 152.06221 4.28 153.070221 21.336 163.05452 4.508 165.070496 7.493 173.52124 4.15 173.5298 2.454 178.078308 22.211 179.073029 3.946 179.087769 2.669 180.081299 76.314003 181.064774 2.814 190.065689 46.105999 191.073547 7.38 192.068649 14.905 193.089203 5.312 194.097153 6.576 196.076324 4.601 205.07666 12.448 206.084549 31.787001 207.092178 67.370003 208.076294 18.302999 209.108215 4.489 210.092041 13.366 235.088425 3.898 235.098312 100.0 291.149963 67.32 306.172241 28.759001 352.177979 6.79 362.223358 10.291 418.225494 4.616 END IONS BEGIN IONS TITLE=CCMSLIB00010140223 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140223 SCANS=10499 55.054272 2.417 57.069984 3.717 140.049622 6.538 152.06221 5.609 153.070221 27.958 163.05452 5.908 165.070496 9.819 173.521011 5.438 178.078308 29.104 179.073029 5.171 179.087769 3.498 180.081299 100.0 181.064774 3.688 190.065689 60.416 191.073547 9.67 192.068649 19.531 193.089203 6.961 194.097122 8.616 196.076324 6.029 205.07666 16.312 206.084549 41.653 207.092255 88.280998 208.076294 23.983999 209.108215 5.882 210.092041 17.514999 235.088425 5.108 END IONS BEGIN IONS TITLE=CCMSLIB00010140224 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140224 SCANS=10500 173.5215 4.693 207.092056 18.441999 235.098465 100.0 291.150299 75.487 306.172424 36.409 352.178375 8.596 362.223694 13.029 418.225494 5.843 END IONS BEGIN IONS TITLE=CCMSLIB00010140225 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140225 SCANS=10501 173.5298 2.454 194.097229 2.758 207.092102 39.084 235.098206 100.0 291.149658 67.32 306.172028 25.216999 352.177368 4.482 362.222748 5.362 END IONS BEGIN IONS TITLE=CCMSLIB00010140226 PEPMASS=445.208 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=MCE-DRUG NAME=mitoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12 INCHI=InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 INCHIAUX=KKZJGLLVHKMTCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140226 SCANS=10502 70.064987 24.011999 74.059891 3.892 88.075546 100.0 149.71077 3.861 173.518646 5.014 173.522583 7.218 173.525055 5.856 297.088165 6.05 358.141205 7.835 445.209534 4.15 END IONS BEGIN IONS TITLE=CCMSLIB00010140227 PEPMASS=445.208 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=MCE-DRUG NAME=mitoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12 INCHI=InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 INCHIAUX=KKZJGLLVHKMTCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140227 SCANS=10503 70.065002 50.994999 74.059891 8.266 88.075546 100.0 173.522583 15.328 END IONS BEGIN IONS TITLE=CCMSLIB00010140228 PEPMASS=445.208 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=MCE-DRUG NAME=mitoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12 INCHI=InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 INCHIAUX=KKZJGLLVHKMTCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140228 SCANS=10504 70.064941 7.703 88.075546 100.0 173.518646 5.014 297.088165 6.05 358.140106 3.533 END IONS BEGIN IONS TITLE=CCMSLIB00010140229 PEPMASS=445.208 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=MCE-DRUG NAME=mitoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12 INCHI=InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 INCHIAUX=KKZJGLLVHKMTCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140229 SCANS=10505 88.075531 100.0 149.71077 8.601 173.525055 13.043 358.141693 17.452999 445.209534 9.245 END IONS BEGIN IONS TITLE=CCMSLIB00010140230 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=MCE-DRUG NAME=SULFADOXINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010140230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140230 SCANS=10506 40.018242 0.652 41.0261 0.786 41.038658 0.645 42.033897 1.764 43.017929 0.212 43.029156 2.059 43.041794 0.161 44.013195 0.172 45.044739 9.143 46.02874 0.403 51.022964 0.932 52.01823 0.281 53.026077 0.164 53.038609 25.686001 54.010052 0.247 54.033852 1.799 55.017879 0.249 55.029114 0.228 56.036983 0.234 56.049515 0.713 57.044765 0.568 57.934822 0.2 58.02879 0.226 58.052586 0.379 59.060349 0.647 60.044445 1.02 61.010498 0.517 62.018364 0.835 63.022972 0.3 65.036552 0.354 65.038559 98.884003 65.040894 0.693 66.021225 0.276 66.033813 1.563 66.046387 0.266 67.029076 2.502 68.013062 9.997 68.036911 0.693 68.049408 1.248 69.020958 0.223 69.044739 0.232 70.028778 0.392 73.039711 0.165 74.930855 2.526 76.927902 7.762 79.021461 0.354 80.036743 0.629 80.049438 56.264999 80.051544 0.893 81.044724 0.178 82.028702 0.764 83.047783 0.19 84.055656 0.3 85.039574 0.582 87.055428 0.228 92.045036 0.163 92.049469 100.0 92.052147 1.349 92.055725 0.663 92.059372 0.379 93.057243 1.957 94.040009 0.692 95.023987 1.136 95.047897 0.908 96.007973 1.527 96.031822 0.683 97.039726 0.368 98.034904 1.134 99.01889 0.227 108.03997 0.36 108.044395 65.452003 108.047768 0.694 108.05127 0.555 110.023682 2.144 110.060059 10.939 111.042717 1.304 112.050575 10.925 113.034531 3.624 113.058372 0.851 120.055756 0.804 122.034889 0.206 123.042755 2.313 124.02179 0.793 124.026802 0.434 124.050644 0.29 126.029839 2.507 126.066368 1.133 127.050171 0.228 129.0448 0.207 138.029846 0.968 140.016724 0.171 140.045517 23.773001 140.051849 0.157 140.058334 0.342 141.053406 9.273 149.716751 0.501 152.045288 0.172 152.944855 0.16 154.061188 18.75 154.941925 0.956 155.069122 3.239 155.981644 0.549 156.011536 80.434998 156.04071 1.585 156.055771 0.295 156.076904 29.141001 157.063614 0.322 163.959976 0.374 170.955612 0.611 172.952515 2.116 173.522644 0.487 178.061752 0.505 190.963165 1.23 201.077576 0.921 209.965332 0.72 212.070023 1.385 218.023697 0.729 230.080521 1.192 232.955414 0.467 245.103882 4.892 250.966064 0.605 311.081329 19.403 END IONS BEGIN IONS TITLE=CCMSLIB00010140231 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=MCE-DRUG NAME=SULFADOXINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010140231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140231 SCANS=10507 42.03389 0.434 45.044621 4.856 46.028671 0.501 59.060284 0.473 61.010498 0.642 62.018364 1.038 65.038422 16.120001 68.012848 0.713 68.049385 1.551 74.930756 1.536 76.927773 4.044 79.021461 0.441 80.036743 0.781 80.049286 3.474 85.03949 0.724 92.049423 47.009998 92.055725 0.825 92.059372 0.471 93.05722 2.433 95.048065 0.577 96.007774 0.693 108.044388 48.785 108.051857 0.69 110.023689 0.6 110.060028 13.6 112.050545 2.356 113.034515 3.364 120.055794 0.999 123.042702 0.635 124.02179 0.986 126.066368 1.409 140.045609 15.004 140.058334 0.426 141.053436 9.009 154.061325 15.25 154.942017 1.189 155.069138 4.027 155.981644 0.683 156.011536 100.0 156.040756 1.97 156.07695 20.631001 163.959976 0.465 170.955612 0.76 172.952515 2.631 173.522644 0.605 178.061752 0.628 190.963165 1.529 201.077576 1.145 209.965332 0.895 212.070023 1.721 218.023697 0.906 230.080521 1.482 232.955414 0.581 245.103882 6.082 250.966064 0.752 311.081329 24.122 END IONS BEGIN IONS TITLE=CCMSLIB00010140232 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=MCE-DRUG NAME=SULFADOXINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010140232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140232 SCANS=10508 42.03389 0.889 45.044621 9.955 46.028671 1.026 59.060284 0.97 61.010498 1.317 62.018318 2.129 65.038414 33.042999 68.012848 1.462 68.049278 3.18 74.930756 3.149 76.927773 8.29 79.021439 0.903 80.036743 1.602 80.049286 7.122 85.03949 1.484 92.049339 96.362 92.055725 1.691 92.059372 0.966 93.057152 4.987 95.048065 1.183 96.007774 1.42 108.044319 100.0 108.051857 1.414 110.023689 1.229 110.05999 27.877001 112.050545 4.829 113.034515 6.895 120.055809 1.799 123.042702 1.302 124.021927 1.513 126.066223 2.887 140.045563 27.58 141.053421 18.466 154.061325 31.26 156.011551 4.418 156.040482 4.038 156.076996 14.481 163.959976 0.952 172.952652 1.337 178.061752 1.287 201.077576 2.348 212.070023 3.528 END IONS BEGIN IONS TITLE=CCMSLIB00010140233 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=MCE-DRUG NAME=SULFADOXINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010140233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140233 SCANS=10509 62.018478 0.498 65.038719 0.602 68.049492 1.734 79.021561 0.482 92.049553 25.813999 93.057396 1.165 108.044472 42.964001 110.06012 4.709 120.055786 1.156 124.021706 1.141 126.066574 1.164 140.04567 17.358 140.058334 0.492 141.053787 0.59 154.061371 10.969 154.942017 1.376 155.069214 4.659 155.982376 0.488 156.011612 100.0 156.041229 0.674 156.076996 23.865999 170.955612 0.879 172.952621 3.044 190.963547 1.005 209.964752 0.523 218.02388 1.048 230.080521 1.715 245.10408 7.036 311.082031 4.194 END IONS BEGIN IONS TITLE=CCMSLIB00010140234 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=MCE-DRUG NAME=SULFADOXINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010140234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140234 SCANS=10510 79.021393 0.435 92.049599 5.025 108.044418 11.919 110.060104 1.082 124.021767 0.505 140.045532 3.85 154.061188 2.878 155.069031 3.032 155.981201 0.683 156.011475 100.0 156.041107 0.719 156.076859 12.33 172.95224 1.332 173.522644 0.605 190.962952 1.529 209.965622 0.895 218.023514 0.901 232.955414 0.581 245.103622 4.897 250.966064 0.752 311.081207 24.122 END IONS BEGIN IONS TITLE=CCMSLIB00010140235 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140235 SCANS=10511 41.038517 2.953 42.033966 0.568 43.029182 1.651 43.054176 3.346 43.13168 0.664 43.134098 0.995 44.049568 15.137 51.02301 0.633 52.018242 0.929 55.017933 0.332 57.772091 0.235 63.022961 4.36 64.018234 0.711 65.038605 1.347 69.044754 0.644 70.065041 5.045 71.048927 39.553001 71.053421 1.468 71.055595 1.013 72.044281 2.426 75.022942 0.323 78.033852 3.579 79.017914 0.219 79.029091 1.587 79.041672 0.331 79.054237 0.276 80.013138 0.186 80.049507 0.599 81.033524 0.307 88.018196 0.601 89.038605 0.652 90.033859 4.272 91.041672 0.62 92.0495 0.454 97.064743 0.567 98.059692 0.77 102.03389 0.289 103.029091 0.474 103.041641 0.209 104.049484 0.824 105.044762 7.888 106.02877 1.375 106.052605 1.374 106.065163 0.529 107.036629 0.269 107.060455 0.338 108.044479 0.546 114.033867 0.364 115.029175 0.446 116.049507 0.488 117.044777 2.037 117.057472 0.213 118.028801 0.511 118.052597 0.71 119.036644 0.69 120.008156 0.288 120.044395 0.312 121.039566 0.269 129.044846 0.292 130.0401 0.427 131.024094 0.298 131.06044 2.109 132.044495 0.758 132.055771 0.781 132.068283 1.806 133.039703 10.25 133.07608 1.341 134.023712 1.418 134.047684 0.228 134.060135 0.663 135.03157 0.315 135.055359 1.672 136.039383 0.469 137.034698 0.321 141.044876 0.256 142.04007 0.716 142.052673 0.257 142.086319 9.699 143.047958 0.424 143.060471 1.252 144.044403 0.25 144.055695 0.472 145.039703 0.534 146.023804 0.641 146.071396 0.261 147.018951 0.225 147.03157 0.71 147.055481 0.284 147.066528 0.725 148.050644 0.452 148.074417 3.94 149.703018 0.28 149.710419 0.525 149.71257 0.295 149.71553 1.188 149.717804 0.846 149.72171 0.217 149.725204 0.432 149.731049 0.301 149.734177 0.188 150.055054 1.081 151.050339 1.048 156.055756 0.564 157.039902 0.269 157.063614 0.286 158.034988 0.444 158.071381 1.046 159.019196 0.202 159.055405 2.63 159.06665 3.198 160.050674 4.384 160.063049 0.249 160.074463 1.269 161.034683 17.017 161.07106 3.325 163.050339 1.873 168.055832 0.902 173.034744 0.759 173.082413 3.84 173.52153 0.638 173.524094 0.689 173.526154 0.498 173.528915 0.492 174.066345 0.29 174.090256 5.674 175.0504 0.26 175.061676 1.124 175.098114 0.587 176.069504 1.474 177.029678 0.972 177.066086 2.282 177.077316 5.035 178.06131 0.53 179.04541 0.583 183.066696 0.261 184.050873 0.408 184.07457 1.564 185.034775 0.989 185.058456 0.3 185.082413 14.078 186.030029 1.002 186.066391 1.303 186.090225 2.248 187.05043 5.111 187.097992 0.268 188.045639 18.761 189.066071 6.014 189.077332 0.274 190.061279 0.676 191.081726 0.57 201.077332 2.593 202.085159 2.114 203.045425 0.306 203.056549 4.748 203.092987 13.101 204.040649 0.471 204.077057 4.705 205.060745 0.564 205.072235 82.083 205.081161 0.453 205.083771 0.48 205.097534 0.362 206.056305 2.852 206.080109 13.879 212.045868 0.314 214.061478 1.84 215.093353 0.252 217.072403 1.017 218.080154 0.552 221.067535 0.29 221.098969 0.695 221.103668 41.502998 222.087708 0.197 229.072403 5.678 230.080139 0.198 231.070602 0.213 231.074539 0.569 231.077103 0.57 231.087982 100.0 231.098831 0.336 231.101608 0.732 232.095825 22.915001 233.103745 1.143 245.103622 0.999 246.135452 0.286 247.082794 0.842 247.104156 0.556 247.107147 0.284 247.113663 0.213 247.119202 77.172997 247.134155 0.508 257.103546 0.956 273.135284 1.645 274.130371 0.981 275.138519 0.417 288.146027 1.472 290.16153 39.287998 290.180481 0.268 388.198395 47.363998 END IONS BEGIN IONS TITLE=CCMSLIB00010140236 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140236 SCANS=10512 41.038479 6.236 43.054111 7.065 43.13168 1.402 43.134098 2.101 44.04929 1.237 70.06488 5.967 71.048874 83.509003 71.053421 3.1 71.055595 2.14 72.044136 4.074 97.064743 1.198 98.059692 1.626 142.086151 6.08 173.521683 1.347 173.525742 1.376 173.528915 1.039 202.085266 1.258 203.092896 5.887 204.077164 1.248 205.07251 2.69 206.079727 2.979 221.103622 19.016001 231.087936 19.837999 232.095871 13.491 233.103912 1.511 245.103516 1.947 247.11911 64.106003 257.103607 2.017 273.135284 3.474 274.130402 2.071 288.146027 3.108 290.16153 58.077 388.198395 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140237 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140237 SCANS=10513 41.038414 7.467 43.054043 8.46 44.04929 1.481 70.064766 7.146 71.048759 100.0 71.053421 3.712 71.055595 2.562 72.044006 4.878 98.059692 1.947 142.086166 4.223 173.526138 1.647 173.528915 1.245 202.085266 1.506 203.092896 7.049 204.077164 1.495 205.07251 3.221 206.079727 3.567 221.103699 21.386 231.087936 23.756001 232.095932 16.155001 233.103912 1.81 245.103546 2.332 247.119308 54.32 257.103607 2.416 273.135498 3.202 274.130615 2.48 290.161987 9.009 END IONS BEGIN IONS TITLE=CCMSLIB00010140238 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140238 SCANS=10514 43.13168 1.402 43.134098 2.101 71.048775 1.18 173.522476 1.347 173.525284 1.18 247.118805 1.546 290.161591 5.808 388.198456 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140239 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140239 SCANS=10515 41.038662 3.41 43.054306 4.088 70.065132 4.31 71.049026 100.0 72.044365 3.467 97.064743 1.854 142.086136 9.414 173.520859 1.978 221.103561 29.444 231.087952 4.726 232.095718 6.625 245.10347 2.975 247.118973 99.262001 273.135101 5.379 274.130035 2.005 288.146027 4.813 290.161469 89.928001 388.197815 16.691 END IONS BEGIN IONS TITLE=CCMSLIB00010140240 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140240 SCANS=10516 41.038395 7.467 43.054028 8.46 44.04929 1.481 70.064766 7.146 71.048744 100.0 71.053421 3.712 71.055595 2.562 72.043991 4.878 98.059692 1.947 142.086243 4.223 173.526138 1.647 202.085266 1.506 203.09285 7.049 204.077164 1.495 205.072357 3.221 206.07988 3.567 221.103683 21.386 231.087997 23.756001 232.095978 16.155001 233.103912 1.81 245.103546 2.332 247.119339 54.32 257.103607 2.416 273.135498 3.202 274.130615 2.48 290.162109 9.009 END IONS BEGIN IONS TITLE=CCMSLIB00010140241 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140241 SCANS=10517 43.13168 1.402 43.134098 2.101 71.048775 1.18 173.522476 1.347 247.118805 1.546 290.161621 5.808 388.198334 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140242 PEPMASS=388.198 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=MCE-DRUG NAME=(R)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=VCKUSRYTPJJLNI-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140242 SCANS=10518 41.038662 3.41 43.054306 4.088 70.065132 4.31 71.04908 100.0 72.044365 3.467 97.064743 1.854 142.086197 9.414 221.103516 29.444 231.087952 4.726 232.095764 6.625 245.10347 2.975 247.118927 99.262001 273.135101 5.379 274.130035 2.005 288.146057 4.813 290.161377 89.928001 388.197723 16.691 END IONS BEGIN IONS TITLE=CCMSLIB00010140243 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140243 SCANS=10519 50.015182 0.435 51.022991 8.916 52.018253 6.222 52.030792 0.676 53.038639 1.391 55.017899 2.971 63.02301 0.432 65.038605 2.901 74.015083 0.446 76.030716 0.741 77.038589 14.313 78.046417 8.847 79.041595 0.531 79.054237 9.699 80.049309 1.233 81.033516 0.637 81.069901 0.409 89.038605 8.544 90.046448 13.586 91.054199 2.703 95.049164 17.532 96.044296 1.031 102.04644 1.839 103.05426 13.91 104.049477 2.749 105.044762 2.728 105.057343 5.326 106.065178 1.606 107.049156 51.373001 107.053352 0.527 108.05732 0.769 115.041763 0.549 116.049507 1.814 117.057335 1.056 118.065132 1.483 119.049164 0.968 127.054321 1.377 128.059357 0.353 128.062103 12.458 129.069931 0.976 130.065231 17.502001 132.044434 0.935 133.052277 6.191 134.060074 2.399 137.059784 1.921 142.05275 0.816 145.06485 3.021 146.060074 1.622 149.713684 2.013 149.716202 3.234 155.060516 1.552 156.06842 0.782 157.068588 0.49 157.076157 100.0 157.083786 0.514 165.038467 0.828 165.054855 49.744999 165.070084 0.374 169.076416 1.461 172.08728 1.384 173.518143 1.233 173.521118 1.39 173.524048 1.556 173.526764 0.372 173.531021 0.795 184.087585 0.909 192.065735 15.641 192.070862 0.352 195.080933 1.145 207.101807 1.433 290.130402 0.834 335.07077 3.675 336.135437 1.273 433.135803 1.714 479.139709 5.247 521.186951 3.051 END IONS BEGIN IONS TITLE=CCMSLIB00010140244 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140244 SCANS=10520 79.054062 0.818 80.049309 1.233 91.054047 1.994 95.048798 0.904 96.044296 1.031 103.054161 0.861 107.049049 22.061001 108.05732 0.769 128.061981 3.177 130.065231 2.757 137.059738 1.26 145.064529 0.825 157.076172 100.0 165.038467 0.828 165.054916 49.744999 169.076416 1.461 172.08728 1.384 173.518143 1.233 173.520325 1.39 173.522812 1.527 173.531021 0.795 184.087585 0.909 192.065887 6.45 195.080933 1.145 207.101807 1.433 290.130402 0.834 335.07077 3.675 336.135437 1.273 433.135803 1.714 479.14035 5.247 521.186951 3.051 END IONS BEGIN IONS TITLE=CCMSLIB00010140245 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140245 SCANS=10521 79.054062 0.818 80.049309 1.233 91.054047 1.994 95.048798 0.904 96.044296 1.031 103.054161 0.861 107.049049 22.061001 108.05732 0.769 128.061981 3.177 130.065231 2.757 137.059738 1.26 145.064529 0.825 157.076141 100.0 165.038467 0.828 165.054886 49.744999 169.076416 1.461 172.08728 1.384 173.518478 1.036 173.522812 1.527 184.087585 0.909 192.065842 2.677 195.080933 1.145 290.130402 0.834 END IONS BEGIN IONS TITLE=CCMSLIB00010140246 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140246 SCANS=10522 157.076233 100.0 165.054977 89.234001 173.517868 3.899 173.520493 4.396 192.065903 20.398001 207.101807 4.533 335.071106 11.621 336.135437 4.027 433.135803 5.421 479.140137 15.217 END IONS BEGIN IONS TITLE=CCMSLIB00010140247 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140247 SCANS=10523 157.076218 100.0 165.05513 38.388 173.520157 22.820999 173.531021 13.74 192.065903 14.784 335.069275 14.404 479.140533 90.636002 521.186951 52.699001 END IONS BEGIN IONS TITLE=CCMSLIB00010140248 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140248 SCANS=10524 80.049294 1.556 91.054031 1.667 107.049088 23.153999 108.05732 0.971 128.061951 3.241 130.065216 2.541 137.05986 0.893 157.076187 100.0 165.038467 1.045 165.054916 51.916 169.076645 1.304 172.087555 1.66 173.518478 1.308 184.087616 1.093 192.065903 2.403 195.081223 1.389 290.130402 1.053 END IONS BEGIN IONS TITLE=CCMSLIB00010140249 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140249 SCANS=10525 157.076294 100.0 165.055038 96.228996 173.517868 5.816 192.065872 22.229 207.101654 4.814 335.070831 8.917 336.135529 6.007 433.135284 6.668 479.139587 15.583 END IONS BEGIN IONS TITLE=CCMSLIB00010140250 PEPMASS=521.185 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=MCE-DRUG NAME=TAPRENEPAG ISOPROPYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1 INCHI=InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3 INCHIAUX=NVPXUFQLKWKBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140250 SCANS=10526 157.076187 100.0 165.055145 28.556 173.520157 29.135 192.065903 18.874001 335.069855 18.389 479.140289 94.101997 521.185669 55.263 END IONS BEGIN IONS TITLE=CCMSLIB00010140251 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140251 SCANS=10527 41.038467 1.011 42.033855 0.069 46.270649 0.253 56.964722 0.871 57.069691 2.918 61.00729 0.138 62.015106 0.067 62.018284 0.162 63.022923 3.173 64.018173 0.812 77.038544 0.133 79.021118 0.206 84.959503 2.893 87.022903 0.902 88.018143 3.212 89.038544 2.643 90.033806 0.253 95.049103 0.153 102.925568 0.216 102.970016 0.324 103.041573 0.19 104.049469 0.419 114.029091 0.228 114.033821 31.290001 114.037743 0.262 115.041641 0.153 116.049477 1.481 117.057304 0.233 129.044693 0.309 130.039932 0.076 130.052475 0.065 131.060379 2.256 132.044403 5.519 134.060028 0.118 140.036835 0.327 141.038269 0.193 141.041565 0.07 141.044724 24.997999 141.051178 0.198 142.052536 0.084 143.060318 0.077 144.068115 0.079 149.701401 0.071 149.709183 0.115 149.71431 0.188 149.717117 0.226 149.719711 0.061 149.723663 0.113 149.727478 0.066 153.044632 0.091 154.052567 0.112 156.031754 0.148 157.039734 0.08 157.063477 0.207 158.07135 0.435 159.055344 6.683 161.070801 0.061 162.973816 1.235 167.047913 0.243 168.055725 3.716 169.050919 0.113 169.063431 0.143 171.055176 0.075 173.521957 0.071 173.524292 0.131 173.525848 0.135 180.055649 0.231 180.984406 1.336 181.063492 0.186 182.071548 0.105 184.074738 0.213 185.04364 0.281 185.051208 0.21 185.058624 0.083 185.066864 0.174 185.069702 0.195 185.072495 0.748 185.074493 0.245 185.082245 100.0 185.091949 0.723 185.094772 0.329 185.097534 0.127 185.100281 0.122 185.113174 0.191 185.121246 0.312 186.056549 0.128 186.0625 0.27 186.066315 27.552999 186.076111 0.19 197.082336 1.11 198.066208 0.175 198.090057 2.878 199.09787 0.266 211.098419 0.131 241.087967 0.268 241.145035 43.661999 241.191071 0.197 241.203064 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010140252 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140252 SCANS=10528 41.038467 2.316 56.964584 0.891 57.069691 6.683 62.018284 0.371 79.021118 0.472 84.95945 6.625 102.970001 0.741 114.03363 1.107 131.060181 1.198 132.044189 0.897 141.044601 3.721 158.071442 0.546 159.055283 1.881 162.973816 2.827 168.05571 2.142 173.52655 0.31 180.984406 3.061 184.074799 0.296 185.04364 0.645 185.051208 0.482 185.082291 94.433998 185.113174 0.437 185.121246 0.714 186.066391 24.159 197.082626 1.028 198.090118 2.008 211.098419 0.301 241.087967 0.613 241.145035 100.0 241.191071 0.451 241.203064 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010140253 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140253 SCANS=10529 41.038456 3.947 56.96455 1.518 57.069649 8.497 62.018269 0.534 84.959396 10.279 102.969933 0.876 114.03363 1.888 131.060181 2.041 132.044189 1.529 141.044601 6.342 158.071442 0.93 159.055283 3.206 168.05571 3.65 173.52655 0.528 184.074799 0.505 185.082321 100.0 185.121323 0.772 186.066391 41.178001 197.082626 1.751 198.090149 3.249 211.098419 0.513 241.145706 1.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140254 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140254 SCANS=10530 79.021194 0.472 84.959694 1.121 162.973816 2.827 180.984406 3.061 185.082428 4.93 241.087967 0.613 241.145004 100.0 241.191071 0.451 241.203064 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010140255 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140255 SCANS=10531 41.038498 1.126 56.964684 0.323 57.069721 7.077 62.018299 0.393 79.020996 0.312 84.95945 7.016 102.970047 0.785 185.04364 0.683 185.051208 0.51 185.082275 100.0 185.113174 0.463 185.121201 0.756 186.066406 5.492 198.090103 2.126 241.145218 15.765 END IONS BEGIN IONS TITLE=CCMSLIB00010140256 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140256 SCANS=10532 41.03846 3.947 56.964527 1.518 57.069649 8.497 62.018269 0.534 84.959404 10.279 102.969933 0.876 114.033623 1.888 131.060181 2.041 132.044189 1.529 141.044556 6.342 158.071442 0.93 159.055267 3.206 168.055725 3.65 173.52655 0.528 184.074799 0.505 185.082306 100.0 185.121323 0.772 186.066376 41.178001 197.082626 1.751 198.090164 3.249 211.098419 0.513 241.145706 1.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140257 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140257 SCANS=10533 79.021194 0.472 84.959778 1.121 162.973877 2.827 180.984451 3.061 185.082458 4.93 241.087967 0.613 241.145004 100.0 241.191071 0.451 241.203064 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010140258 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140258 SCANS=10534 41.03849 1.126 56.964684 0.323 57.069733 7.077 62.018299 0.393 79.020996 0.312 84.959465 7.016 102.970047 0.785 185.04364 0.683 185.051208 0.51 185.08226 100.0 185.113174 0.463 185.121201 0.756 186.066422 5.492 198.090149 2.126 241.145203 15.765 END IONS BEGIN IONS TITLE=CCMSLIB00010140259 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140259 SCANS=10535 40.01825 0.252 41.038635 3.895 42.033821 0.403 43.054199 0.874 44.023403 0.232 44.049438 0.543 45.033329 0.253 45.044785 0.339 46.968182 1.608 51.022949 0.203 52.018215 7.561 53.038609 1.113 54.021278 0.366 54.033882 0.117 55.029099 2.011 56.049553 0.131 57.069805 2.502 58.065159 0.267 59.049023 5.063 61.010674 0.22 64.978622 5.012 65.013412 1.764 66.021255 0.223 66.033806 0.126 67.029053 1.689 67.041634 0.463 68.049446 2.23 70.064949 2.475 71.049011 0.291 71.085342 0.908 77.013397 1.438 78.033798 1.056 79.021095 0.281 79.029037 0.53 80.049438 0.67 81.032127 0.307 81.044708 0.155 82.039894 1.556 82.989212 0.895 83.047798 0.21 85.101021 0.312 88.075516 3.036 92.024307 3.746 94.039932 1.012 95.060356 0.575 96.044373 0.379 102.091316 0.272 104.024292 3.823 104.026405 0.122 105.009903 0.347 105.044708 4.565 106.039986 0.314 106.086128 2.384 107.047798 0.381 107.060333 0.294 108.043037 2.174 109.050835 1.205 112.99971 3.546 119.03521 6.138 121.05085 0.782 122.071213 0.922 125.070976 0.141 131.035217 8.943 131.038147 0.156 132.043137 0.159 132.055603 3.281 133.050858 1.156 134.058716 0.708 134.071259 0.999 135.05394 1.456 136.061768 30.566 136.064087 0.398 136.067932 0.283 136.074539 0.229 137.045807 2.243 148.061798 2.322 149.045807 5.427 149.082199 2.825 149.697495 0.124 149.704086 0.19 149.706314 0.141 149.713577 0.28 149.715881 0.462 149.720245 0.255 149.722321 0.252 149.728333 0.171 150.066254 0.487 152.081833 0.573 153.030991 0.503 157.050873 0.256 159.066544 35.141998 159.074234 0.244 160.062012 0.125 161.069733 0.599 173.52182 0.117 173.523987 0.278 173.526733 0.118 173.529968 0.229 176.075439 0.242 176.079071 0.148 176.081497 0.173 176.084061 0.772 176.086182 0.406 176.09317 100.0 176.102173 0.453 176.104584 0.168 176.12912 0.328 177.07724 4.789 194.102951 0.262 206.10379 5.344 240.064835 3.003 252.064743 0.514 270.075256 2.878 288.085815 32.716 288.289917 8.365 END IONS BEGIN IONS TITLE=CCMSLIB00010140260 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140260 SCANS=10536 41.038551 4.722 42.033794 0.939 43.054199 2.033 44.049438 1.264 45.033329 0.588 57.069805 5.821 59.049023 11.777 61.010674 0.512 64.978539 9.461 68.049339 0.862 70.064949 5.756 71.049011 0.676 71.085342 2.112 79.021095 0.653 82.039673 1.488 82.989174 1.209 85.101021 0.725 88.075516 7.063 94.039833 0.73 102.091316 0.632 105.009903 0.807 105.044655 1.656 106.086128 5.546 109.050583 0.762 112.999695 8.249 119.035133 3.058 121.050758 0.773 122.071007 0.867 131.035324 1.15 132.055511 5.05 134.071213 1.152 135.053833 3.221 136.061707 30.715 136.074539 0.534 137.045837 1.912 148.061829 5.401 149.045792 3.314 149.082199 4.629 152.081802 1.332 153.030991 1.17 159.066528 28.448 161.070038 0.738 173.529968 0.533 176.075439 0.564 176.093155 100.0 176.12912 0.763 177.07724 10.859 194.102951 0.61 206.103745 12.43 240.064835 6.985 252.064743 1.196 270.075256 6.696 288.085815 76.103996 288.289917 19.458 END IONS BEGIN IONS TITLE=CCMSLIB00010140261 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140261 SCANS=10537 41.038528 8.858 42.033794 1.761 43.054184 3.814 44.0494 2.372 45.033329 1.104 57.069771 9.211 59.048985 22.091999 64.978516 17.747 68.049339 1.617 70.064896 10.798 71.048981 1.195 71.08532 2.493 82.039673 2.791 82.989113 2.268 88.075478 7.613 94.039833 1.37 105.009865 1.514 105.044655 3.107 106.08596 2.789 109.050583 1.429 112.999657 10.014 119.035156 5.736 121.050758 1.45 122.071007 1.625 131.035324 2.158 132.055496 9.473 134.071213 2.161 135.053879 6.042 136.061691 49.326 137.045837 3.587 148.061859 10.132 149.045792 6.217 149.082184 8.684 152.08165 2.498 159.066574 53.362 161.070038 1.385 176.075439 1.058 176.093262 100.0 177.077271 20.370001 206.103622 1.86 240.065033 2.692 END IONS BEGIN IONS TITLE=CCMSLIB00010140262 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140262 SCANS=10538 59.04916 0.83 79.021095 0.858 106.086197 2.491 136.061707 5.404 176.093094 19.481001 206.103745 5.608 240.064774 0.829 270.075134 8.798 288.085815 100.0 288.289948 25.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010140263 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140263 SCANS=10539 41.038609 2.044 43.054226 1.442 44.0495 0.84 57.069836 5.821 59.049061 10.549 61.010674 0.512 64.978607 3.967 70.06501 4.683 71.049042 0.676 71.085358 2.112 82.989311 0.583 85.101021 0.725 88.075539 7.063 102.091316 0.632 105.009964 0.515 106.086143 5.546 112.99971 8.249 119.035011 0.613 132.055573 1.012 134.071198 0.6 135.053696 0.776 136.061707 30.715 136.074539 0.534 148.061798 3.169 149.045807 0.631 149.082245 2.193 152.082092 0.714 153.030991 1.17 159.066483 19.056 173.529968 0.533 176.093124 100.0 176.12912 0.763 177.077179 6.279 194.102951 0.61 206.10376 12.43 240.064804 6.985 252.064743 1.196 270.075562 3.173 288.08609 2.31 288.289734 1.035 END IONS BEGIN IONS TITLE=CCMSLIB00010140264 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140264 SCANS=10540 41.038536 8.858 42.033794 1.761 43.054184 3.814 44.0494 2.372 45.033329 1.104 57.069775 9.211 59.048996 22.091999 64.978523 17.747 68.049339 1.617 70.064896 10.798 71.048981 1.195 71.08532 2.493 82.039742 2.791 82.989113 2.268 88.075485 7.613 94.039833 1.37 105.009865 1.514 105.044655 3.107 106.08596 2.789 109.050583 1.429 112.999649 10.014 119.035187 5.736 121.050758 1.45 122.071007 1.625 131.035324 2.158 132.055527 9.473 134.071213 2.161 135.053894 6.042 136.061707 49.326 137.045853 3.587 148.061844 10.132 149.045776 6.217 149.08226 8.684 152.08165 2.498 159.066589 53.362 161.070038 1.385 176.093277 100.0 177.077316 20.370001 206.103622 1.86 240.065033 2.692 END IONS BEGIN IONS TITLE=CCMSLIB00010140265 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140265 SCANS=10541 59.04916 0.83 79.021095 0.858 106.086197 2.491 136.061798 5.404 176.093185 19.481001 206.103867 5.608 240.064774 0.829 270.075073 8.798 288.085754 100.0 288.289886 25.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010140266 PEPMASS=288.086 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=MCE-DRUG NAME=Tenofovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 INCHIAUX=SGOIRFVFHAKUTI-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140266 SCANS=10542 41.038609 2.044 43.054226 1.442 44.0495 0.84 57.069836 5.821 59.049061 10.549 61.010674 0.512 64.9786 3.967 70.06501 4.683 71.049042 0.676 71.085358 2.112 82.989311 0.583 85.101021 0.725 88.075539 7.063 102.091316 0.632 105.009964 0.515 106.086174 5.546 112.999695 8.249 119.035011 0.613 132.055573 1.012 134.071198 0.6 135.053696 0.776 136.061707 30.715 136.074539 0.534 148.061737 3.169 149.045807 0.631 149.082245 2.193 152.082092 0.714 153.030991 1.17 159.066483 19.056 173.529968 0.533 176.093109 100.0 176.12912 0.763 177.077255 6.279 194.102951 0.61 206.10379 12.43 240.064743 6.985 252.064743 1.196 270.075531 3.173 288.085754 2.31 288.289734 1.035 END IONS BEGIN IONS TITLE=CCMSLIB00010140267 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140267 SCANS=10543 51.02298 1.318 55.017792 1.429 55.029053 2.708 56.049522 21.08 58.065117 24.593 63.022949 1.146 65.038574 2.931 70.039925 11.626 72.983925 6.401 77.038536 6.18 78.046402 1.159 79.054253 3.933 80.049385 0.99 82.039909 12.842 88.030731 0.925 89.038551 17.024 90.046364 2.329 91.054207 15.18 93.070236 1.396 95.049118 6.36 96.98391 1.637 98.999565 6.105 100.050514 3.537 102.046463 0.919 103.054222 4.92 104.049438 5.782 104.062004 2.078 105.044655 1.102 105.057327 1.444 105.069855 2.739 106.065178 1.878 107.049179 4.066 115.054283 2.894 116.06205 1.273 117.057312 6.423 117.069908 4.546 118.052567 0.995 118.065102 35.016998 119.04969 1.408 119.060234 1.01 119.072945 31.780001 120.044449 2.506 120.080803 13.841 121.05323 1.897 121.06485 3.7 122.060287 2.324 122.999557 13.167 124.007362 4.684 127.054192 1.543 128.062042 3.974 129.069901 5.28 130.065155 10.409 131.049149 4.17 131.073013 7.365 132.056961 3.292 132.080841 12.077 132.960556 2.425 133.052063 3.823 133.088882 1.658 134.060104 6.555 134.083801 1.389 135.067825 4.145 136.075806 6.525 143.073166 2.706 144.080856 15.348 145.064957 3.729 145.088638 8.006 146.059998 13.037 146.071396 2.197 146.09639 61.653 147.055206 0.912 147.067749 2.122 147.091644 2.482 148.075745 13.278 149.70015 0.948 149.708099 1.861 149.714035 3.152 149.716324 4.106 149.72226 2.235 151.017868 1.672 152.062164 1.29 154.065079 6.389 155.060287 0.99 156.080811 4.129 157.08844 2.352 158.060135 1.661 158.096558 5.432 158.976334 65.689003 159.06778 4.935 160.075348 3.745 160.087418 3.308 161.071014 1.88 162.091431 5.044 164.070709 2.282 167.073257 1.207 170.060165 2.096 170.096634 1.815 171.0681 1.096 171.104309 0.924 172.075775 8.471 172.112137 7.539 173.070786 2.543 173.08374 3.36 173.515305 2.743 173.521896 4.678 173.524673 5.461 173.53299 3.248 174.06604 1.866 174.091476 100.0 174.109085 1.993 175.099197 1.982 178.087265 2.582 184.075775 2.025 185.083466 1.391 186.09082 1.996 186.971237 9.782 187.061783 5.06 188.06955 2.344 188.107407 4.639 189.077332 13.063 190.085861 1.724 191.094116 1.922 192.10202 17.902 200.107101 38.905998 201.077393 3.152 203.092926 63.320999 208.076981 1.412 215.092972 15.467 218.117874 8.201 222.092026 1.626 229.108963 7.753 230.103714 2.044 230.128998 2.428 243.123962 9.522 244.131348 4.046 245.139969 6.499 256.003967 38.338001 259.155151 8.963 271.155304 7.742 279.088013 4.819 285.171265 2.836 299.175232 3.305 321.157928 1.889 322.166504 3.401 335.15033 13.024 336.147217 2.045 337.163727 1.515 338.161194 2.813 348.181946 12.409 376.176727 8.083 392.20816 16.315001 432.244354 2.087 705.25061 3.297 END IONS BEGIN IONS TITLE=CCMSLIB00010140268 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140268 SCANS=10544 55.029018 3.49 56.049522 40.133999 58.065117 46.821999 70.039932 22.134001 79.054298 7.488 82.039932 14.789 91.05423 11.359 93.070236 2.658 95.049156 5.857 100.050499 6.735 103.054428 4.747 104.049484 3.641 105.057373 2.75 105.069832 5.214 106.065231 3.576 107.049179 7.741 115.054634 3.308 117.057465 7.83 117.069984 8.654 118.065155 34.452999 119.04969 2.68 119.072975 60.506001 120.044449 4.771 120.080811 26.351999 121.05323 3.611 121.06485 7.044 122.060287 4.425 128.062241 3.214 129.069977 10.052 130.065201 13.344 131.073151 13.692 132.080856 22.993999 133.051987 7.279 133.088882 3.156 134.060104 12.48 135.067825 7.893 136.075806 12.423 143.073349 4.814 144.080933 29.221001 145.065445 3.766 145.088684 15.243 146.059998 11.229 146.096436 57.576 147.067749 4.04 148.075745 25.278999 151.01741 2.717 156.080917 7.861 157.088333 3.868 158.060135 3.163 158.096619 10.342 158.97641 74.807999 159.067688 4.251 160.075348 7.13 160.088226 3.983 162.091431 9.603 164.070709 4.345 172.07576 16.128 172.112137 14.353 173.070328 3.89 173.083878 5.096 173.515305 5.222 173.524948 10.397 173.53299 6.183 174.065872 3.553 174.091553 100.0 174.109085 3.794 175.099197 3.773 178.087265 4.916 186.09082 3.8 186.971268 18.624001 187.061783 9.633 188.06955 4.462 188.107407 8.833 189.077332 24.871 190.085861 3.283 191.094116 3.66 192.10202 34.082001 200.107086 40.384998 201.077728 3.941 203.092987 74.323997 208.076981 2.688 215.092972 29.448 218.117874 15.614 222.092026 3.095 229.108963 14.761 230.103714 3.892 230.128998 4.623 243.123962 18.129 244.131348 7.704 245.139969 12.373 256.003998 68.226997 259.155151 17.065001 271.155304 14.74 279.088013 9.174 285.171265 5.4 299.175232 6.293 321.157928 3.597 322.166504 6.475 335.15033 24.796 336.147217 3.894 337.163727 2.884 338.161194 5.355 348.181946 23.625999 376.176727 15.388 392.20816 31.063 432.244354 3.973 705.25061 6.278 END IONS BEGIN IONS TITLE=CCMSLIB00010140269 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140269 SCANS=10545 55.028965 4.666 56.049576 53.648998 58.065216 29.641001 70.040016 25.542 79.054298 10.009 82.040039 17.653999 91.05423 15.184 93.070236 3.553 95.049156 7.83 100.050621 7.192 103.054428 6.345 104.049484 4.867 105.057373 3.676 105.069832 6.97 106.065231 4.78 107.049255 10.348 115.054634 4.422 117.057465 10.467 117.069977 11.569 118.065178 46.056 119.04969 3.583 119.073044 80.880997 120.044449 6.378 120.08091 35.226002 121.05323 4.827 121.06501 9.416 122.060287 5.916 128.062241 4.296 129.070007 13.437 130.065201 17.837 131.073151 18.302 132.080994 30.737 133.052185 9.73 133.088882 4.219 134.060196 16.683001 135.067886 10.55 136.075882 16.607 143.073349 6.436 144.080978 39.061001 145.065445 5.034 145.088867 20.377001 146.060089 15.01 146.096542 67.848 147.067749 5.4 148.075912 33.792 151.01741 3.632 156.080765 10.508 157.088333 5.17 158.060135 4.228 158.096634 13.825 158.97644 100.0 159.067841 5.281 160.075485 8.004 160.088226 5.325 162.091629 12.836 172.075821 13.338 172.112198 13.969 173.070328 5.201 173.084457 4.995 173.515305 6.98 173.533813 5.428 174.065872 4.75 174.091644 77.041 178.087265 6.571 186.090668 5.08 186.971466 24.895 187.061783 12.877 188.06955 5.965 188.107727 7.254 189.077377 33.247002 191.094025 3.505 192.102188 31.188 200.107315 15.941 201.077774 4.546 203.093018 96.709 208.076981 3.593 215.093033 39.363998 218.118561 6.785 222.092026 4.138 229.109085 10.881 230.104095 5.203 230.128998 6.179 243.124008 24.233999 245.139999 11.964 256.003937 21.183001 259.154938 8.612 271.155426 12.189 279.088013 12.264 335.151123 5.757 337.163727 3.855 END IONS BEGIN IONS TITLE=CCMSLIB00010140271 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140271 SCANS=10547 55.029072 3.327 56.049423 21.038 58.065067 46.821999 70.039856 22.134001 82.039841 14.789 100.050407 6.735 107.049011 3.375 117.070007 4.759 118.065071 9.201 119.072807 25.759001 120.080627 14.815 121.064613 4.645 129.069916 4.142 130.065186 5.524 132.080643 14.188 133.05159 3.673 134.059937 7.434 135.067688 3.917 136.075684 8.871 144.080841 18.233 145.088409 9.603 146.059891 10.158 146.096344 57.576 148.075562 24.351999 156.081207 4.269 158.096588 4.641 158.976303 21.556999 159.067551 4.251 160.075241 7.13 162.091232 9.383 164.070709 4.345 172.075729 16.128 172.112091 14.353 173.08345 5.096 173.524948 10.397 174.091507 100.0 174.109085 3.794 175.099197 3.773 186.090973 3.485 186.971054 17.483999 188.107208 8.833 189.077164 7.36 190.085861 3.283 191.094193 3.66 192.101898 34.082001 200.10701 40.384998 201.077682 3.941 203.092957 74.323997 215.092865 19.990999 218.117645 15.614 229.108887 14.761 230.103241 3.178 243.12384 6.984 244.131348 7.704 245.139938 12.373 256.003998 68.226997 259.155243 17.065001 271.155212 14.74 279.088043 7.055 285.171265 5.4 299.175232 6.293 321.157928 3.597 322.166504 6.475 335.150208 24.796 336.147217 3.894 338.161194 5.355 348.181946 23.625999 376.176727 15.388 392.20816 31.063 432.244354 3.973 END IONS BEGIN IONS TITLE=CCMSLIB00010140272 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140272 SCANS=10548 55.028965 4.666 56.049576 53.648998 58.065216 29.641001 70.040016 25.542 79.054298 10.009 82.040039 17.653999 91.05423 15.184 93.070236 3.553 95.049156 7.83 100.050621 7.192 103.054428 6.345 104.049484 4.867 105.057373 3.676 105.069832 6.97 106.065231 4.78 107.049255 10.348 115.054634 4.422 117.057465 10.467 117.069977 11.569 118.065178 46.056 119.04969 3.583 119.073067 80.880997 120.044449 6.378 120.08091 35.226002 121.05323 4.827 121.06501 9.416 122.060287 5.916 128.062241 4.296 129.070007 13.437 130.065201 17.837 131.073151 18.302 132.080994 30.737 133.052185 9.73 133.088882 4.219 134.060196 16.683001 135.067886 10.55 136.075882 16.607 143.073349 6.436 144.080978 39.061001 145.065445 5.034 145.088867 20.377001 146.060089 15.01 146.096512 67.848 147.067749 5.4 148.075912 33.792 151.01741 3.632 156.080765 10.508 157.088333 5.17 158.060135 4.228 158.096634 13.825 158.976456 100.0 159.067841 5.281 160.075485 8.004 160.088226 5.325 162.091629 12.836 172.075821 13.338 172.112198 13.969 173.070328 5.201 173.084457 4.995 173.515076 6.76 173.5336 5.428 174.065872 4.75 174.091644 77.041 178.087265 6.571 186.090668 5.08 186.971466 24.895 187.061783 12.877 188.06955 5.965 188.107727 7.254 189.077377 33.247002 191.094025 3.505 192.102188 31.188 200.107315 15.941 201.077774 4.546 203.093033 96.709 208.076981 3.593 215.093033 39.363998 218.118561 6.785 222.092026 4.138 229.109085 10.881 230.104095 5.203 230.128998 6.179 243.124008 24.233999 245.139999 11.964 256.003937 21.183001 259.154938 8.612 271.155426 12.189 279.088013 12.264 335.151123 5.757 337.163727 3.855 END IONS BEGIN IONS TITLE=CCMSLIB00010140274 PEPMASS=705.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=itraconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 INCHIAUX=VHVPQPYKVGDNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140274 SCANS=10550 55.029072 3.327 56.049423 21.038 58.065067 46.821999 70.039856 22.134001 82.039841 14.789 100.050407 6.735 107.049011 3.375 117.070007 4.759 118.065071 9.201 119.072807 25.759001 120.080627 14.815 121.064613 4.645 129.069916 4.142 130.065186 5.524 132.080643 14.188 133.05159 3.673 134.059937 7.434 135.067688 3.917 136.075684 8.871 144.080841 18.233 145.088409 9.603 146.059891 10.158 146.096344 57.576 148.075562 24.351999 156.081207 4.269 158.096588 4.641 158.976303 21.556999 159.067551 4.251 160.075241 7.13 162.091232 9.383 164.070709 4.345 172.075729 16.128 172.112091 14.353 173.08345 5.096 173.524673 10.397 174.091476 100.0 174.109085 3.794 175.099197 3.773 186.090973 3.485 186.971054 17.483999 188.107208 8.833 189.077164 7.36 190.085861 3.283 191.094193 3.66 192.101898 34.082001 200.10701 40.384998 201.077682 3.941 203.092941 74.323997 215.092865 19.990999 218.117645 15.614 229.108887 14.761 230.103241 3.178 243.12384 6.984 244.131348 7.704 245.139938 12.373 256.003998 68.226997 259.155243 17.065001 271.155212 14.74 279.088043 7.055 285.171265 5.4 299.175232 6.293 321.157928 3.597 322.166504 6.475 335.150208 24.796 336.147217 3.894 338.161194 5.355 348.181946 23.625999 376.176727 15.388 392.20816 31.063 432.244354 3.973 END IONS BEGIN IONS TITLE=CCMSLIB00010140275 PEPMASS=140.071 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=MCE-DRUG NAME=deferiprone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1C INCHI=InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 INCHIAUX=TZXKOCQBRNJULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140275 SCANS=10551 41.038555 1.674 42.033798 4.212 43.017769 2.528 43.983795 0.233 44.97929 3.417 45.98708 0.839 46.994907 3.628 51.02293 0.575 52.030689 0.46 53.002239 0.215 53.038471 16.349001 53.041374 0.528 54.033779 0.52 55.017712 1.681 55.054123 0.558 56.049332 0.574 57.934666 3.189 60.986488 1.344 61.010502 2.031 62.018288 0.895 62.989769 1.224 63.997608 1.156 65.038429 2.157 66.04644 0.272 67.054031 5.313 68.0494 1.321 69.033325 1.435 70.064957 0.307 77.038506 0.196 78.033791 0.535 78.996979 1.661 79.021065 2.073 79.041504 0.389 80.024529 0.405 80.049316 0.541 81.033318 0.657 83.012375 0.344 84.080536 0.44 92.049477 0.171 93.05722 1.125 94.065041 4.606 95.049034 0.732 96.044357 13.096 97.0075 2.1 97.052132 1.742 98.060104 0.354 98.961311 0.366 99.002708 0.327 109.010773 0.35 110.008614 0.519 110.060013 4.093 111.068031 0.294 116.971832 2.771 118.016075 0.508 119.013817 0.398 122.060036 1.27 124.039215 0.382 125.047112 2.639 132.49852 2.496 139.062759 0.67 140.044998 0.576 140.070572 100.0 140.083176 0.278 140.095917 0.736 140.103546 0.343 142.049377 0.307 142.975342 1.531 143.982727 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140276 PEPMASS=140.071 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=MCE-DRUG NAME=deferiprone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1C INCHI=InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 INCHIAUX=TZXKOCQBRNJULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140276 SCANS=10552 41.038513 1.674 42.033775 4.212 43.017769 2.528 44.979267 3.417 45.98708 0.839 46.994907 3.628 51.022793 0.575 52.030636 0.46 53.038464 16.349001 53.041374 0.528 54.033779 0.52 55.017712 1.681 55.054123 0.558 56.049282 0.574 57.934666 3.189 61.010502 2.031 62.018288 0.895 62.989769 1.224 63.997608 1.156 65.038406 2.157 67.054024 5.313 68.049301 1.321 69.033287 1.435 70.064957 0.307 78.033714 0.535 78.99688 0.681 79.021065 2.073 79.041504 0.389 80.024529 0.405 80.049263 0.541 81.033318 0.657 83.012375 0.344 84.080536 0.44 93.057137 0.832 94.064926 3.332 95.048943 0.732 96.044189 5.639 97.007416 2.1 97.052055 1.742 98.060104 0.354 98.961311 0.366 99.002708 0.327 109.010773 0.35 110.008614 0.519 110.059914 1.763 111.068031 0.294 116.971832 2.771 118.016075 0.508 119.013817 0.398 122.060036 1.27 124.039017 0.382 125.046982 2.053 132.49852 2.496 139.062759 0.67 140.044998 0.576 140.070572 100.0 140.083176 0.278 140.095917 0.736 140.103546 0.343 142.049377 0.307 142.975342 1.531 143.982727 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140277 PEPMASS=140.071 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=MCE-DRUG NAME=deferiprone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1C INCHI=InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 INCHIAUX=TZXKOCQBRNJULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140277 SCANS=10553 41.038513 10.238 42.033775 25.761999 43.017769 15.46 44.979267 20.900999 45.98708 5.135 46.994907 22.188999 51.022793 3.52 52.030636 2.814 53.038464 100.0 53.041374 3.23 54.033779 3.179 55.017712 10.284 55.054123 3.411 56.049282 3.514 57.934654 19.507999 61.010487 12.422 62.018288 5.477 62.989742 7.487 63.997604 4.192 65.038406 13.195 67.054024 32.499001 68.049301 8.078 69.033287 8.778 70.064957 1.88 78.033714 3.275 78.99688 4.167 79.020973 2.797 79.041504 2.38 80.049263 3.311 81.033318 4.016 83.012375 2.102 84.080536 2.691 93.057137 5.09 94.064919 20.381001 95.048943 4.48 96.044189 34.493 97.007416 12.844 97.052055 10.655 98.060104 2.167 99.002708 2.0 110.059914 10.785 111.068031 1.799 122.059982 7.766 124.039017 2.338 125.046982 12.56 139.062759 4.099 140.070557 47.311001 140.083176 1.703 142.049377 1.88 142.975342 9.364 143.982727 1.907 END IONS BEGIN IONS TITLE=CCMSLIB00010140278 PEPMASS=140.071 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=MCE-DRUG NAME=deferiprone (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1C INCHI=InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 INCHIAUX=TZXKOCQBRNJULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140278 SCANS=10554 57.934738 0.451 61.010525 1.351 62.989876 0.337 63.997612 1.156 79.02108 2.073 80.024529 0.405 94.06498 0.34 98.961311 0.366 109.010773 0.35 110.008614 0.519 116.971832 2.771 118.016075 0.508 119.013817 0.398 122.060242 0.346 132.49852 2.496 140.044998 0.576 140.070572 100.0 140.095917 0.736 140.103546 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010140279 PEPMASS=140.071 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=MCE-DRUG NAME=deferiprone (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1C INCHI=InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 INCHIAUX=TZXKOCQBRNJULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140279 SCANS=10555 41.038506 10.238 42.033772 25.504999 43.017773 15.46 44.979267 20.222 45.987064 5.135 46.9949 21.433001 51.022755 3.515 52.030643 2.772 53.03846 100.0 53.04137 3.23 53.042812 1.927 54.033741 3.179 55.017708 9.06 55.05415 2.236 56.049271 3.514 57.934631 19.507999 61.010483 12.422 62.01828 5.477 62.989719 7.12 63.997593 4.065 65.038422 12.136 67.054016 32.499001 68.049286 7.184 69.033257 7.71 70.064957 1.88 78.033669 3.275 78.996895 4.167 79.020958 2.723 79.041504 2.38 80.049294 3.311 81.03331 3.407 83.012375 2.102 84.080566 2.691 93.057068 5.09 94.064919 20.381001 95.048897 3.823 96.044182 34.493 97.007408 12.844 97.052048 10.479 98.060104 2.167 99.002708 2.0 110.059868 10.785 111.068031 1.799 122.059952 7.766 124.038986 2.338 125.046982 12.56 139.062637 4.099 140.070541 47.311001 140.083176 1.703 142.975311 9.364 143.982727 1.907 END IONS BEGIN IONS TITLE=CCMSLIB00010140280 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140280 SCANS=10556 40.030872 0.142 41.0261 0.283 41.038662 0.38 42.033901 0.294 45.033424 2.562 46.994984 0.351 48.773762 0.296 50.015167 0.335 51.02298 7.902 52.018227 0.572 53.038612 0.616 54.033875 1.622 54.046448 0.45 55.017864 0.34 57.934837 0.304 58.932655 0.959 61.010437 1.505 62.015129 0.412 62.018387 0.503 63.022938 4.154 64.018181 3.287 64.030769 1.398 65.026024 0.39 65.038574 6.249 66.033798 0.24 66.04641 11.468 67.041656 0.437 67.054214 0.596 74.015091 1.187 74.937508 0.206 75.022942 0.541 75.935425 1.125 76.030724 0.712 77.038567 5.867 78.033821 0.858 78.046494 0.497 81.033569 0.871 86.015106 0.26 87.022926 0.684 88.030785 0.17 89.038559 1.738 89.059448 1.234 90.033836 5.285 90.904739 0.474 91.041656 5.268 91.054237 0.767 92.049461 3.535 93.057312 37.876999 93.059967 0.566 93.946068 0.588 95.049149 19.737 95.056419 0.288 97.007675 0.674 98.015106 1.583 99.022949 0.752 100.030754 0.505 102.046425 0.234 103.054161 0.317 103.912399 0.39 105.04483 1.811 108.044724 0.399 110.015121 0.236 111.02298 0.534 113.038589 0.957 114.033745 0.174 114.046486 0.182 115.051956 0.093 115.05426 12.741 115.056755 0.151 116.049576 0.184 117.044724 3.621 117.057297 0.263 118.052597 11.154 119.060516 0.154 119.999535 0.188 120.080917 0.86 121.007294 0.338 122.015121 1.555 123.022942 0.952 123.93869 0.692 124.030815 0.29 125.038612 0.392 126.046494 0.378 127.041763 0.182 128.04982 0.398 129.045349 0.4 132.057068 0.169 135.055481 1.199 137.038712 0.182 138.046585 0.154 138.925751 0.347 139.054306 1.795 140.049545 1.507 140.062164 0.5 141.057373 0.361 141.069946 10.702 141.949387 0.204 143.049362 0.17 149.038666 0.524 149.707733 0.228 149.714951 0.509 149.717682 0.288 149.722748 0.267 150.046494 4.07 151.041809 0.328 151.054367 1.083 152.049774 0.401 152.062119 0.382 153.044785 0.139 153.05751 0.15 153.949432 2.001 154.066086 0.309 157.010529 0.429 164.049652 0.888 165.057449 0.199 166.065323 1.293 166.995346 0.822 167.070297 0.354 167.073288 3.662 168.057114 0.497 168.068405 1.36 168.081039 2.63 169.065048 18.747 169.076157 1.973 170.060333 1.477 171.960236 0.981 173.521454 0.236 173.524033 0.229 175.041809 0.203 176.049683 0.154 177.057693 7.404 178.065536 3.121 179.060516 1.171 179.073563 1.254 185.005722 0.301 193.076706 1.446 194.064346 0.326 194.084442 5.121 194.990707 0.382 195.049347 0.607 195.059357 0.448 195.091949 100.0 195.133865 0.672 196.076187 5.417 196.09613 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010140281 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140281 SCANS=10557 45.033424 2.562 46.994984 0.351 48.773762 0.296 51.022957 2.861 53.038605 0.616 57.93483 0.304 58.93264 0.959 61.010437 1.505 62.018387 0.503 63.022984 0.474 65.038559 4.01 66.046432 1.711 67.05423 0.4 75.935471 1.125 77.038567 3.027 78.046509 0.497 81.033615 0.871 89.059448 1.234 90.033867 4.375 91.041763 0.629 92.049423 2.992 93.05732 16.681999 93.946068 0.588 95.049171 10.354 95.056419 0.288 97.007675 0.674 103.054161 0.317 103.912399 0.39 105.044899 1.811 108.044724 0.399 115.054695 0.304 117.044724 2.691 118.052727 4.159 120.080917 0.86 123.93869 0.692 128.049927 0.398 129.045349 0.4 135.055496 1.199 138.925751 0.347 141.070435 0.328 141.949387 0.204 150.046463 0.286 151.054443 1.083 152.049988 0.38 153.949432 2.001 154.066086 0.309 157.010529 0.429 166.995346 0.822 167.070297 0.354 167.073517 2.537 168.081345 0.816 169.065323 6.941 170.060654 0.597 171.960236 0.981 173.521454 0.236 177.058075 3.553 178.065674 3.121 179.060486 1.171 179.074081 0.931 185.005722 0.301 193.076706 1.446 194.064346 0.326 194.084442 5.121 194.990707 0.382 195.049347 0.607 195.059357 0.448 195.091949 100.0 195.133865 0.672 196.076187 5.417 196.09613 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010140282 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140282 SCANS=10558 45.033356 5.044 46.994873 0.691 51.022724 1.073 53.038467 0.596 58.932381 1.245 61.010376 1.12 62.018192 0.991 65.038345 2.684 66.046249 0.473 67.054115 0.434 75.935112 1.407 77.038338 2.014 81.033401 0.544 90.033592 2.545 92.049194 5.12 93.057053 14.328 93.945732 1.022 95.048889 8.997 97.007355 1.26 103.054161 0.625 103.912399 0.768 105.04454 1.324 117.044472 5.094 118.052345 2.822 120.081284 0.579 123.938705 1.363 135.055161 1.992 138.925751 0.684 141.949387 0.402 151.053864 1.109 157.010529 0.844 167.073105 1.874 168.080994 1.607 169.064911 6.031 173.521454 0.464 177.057571 2.183 178.065323 5.606 179.059998 1.5 179.073792 1.265 193.076218 0.859 194.084076 9.556 195.091888 100.0 195.133469 0.688 196.075912 10.666 196.09613 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010140283 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140283 SCANS=10559 45.03336 1.91 48.773762 0.296 61.01046 1.505 89.059448 1.234 95.048805 0.312 120.080788 0.86 123.938622 0.374 153.949432 2.001 166.995346 0.822 167.070297 0.354 171.960236 0.981 185.005722 0.301 194.990707 0.382 195.049347 0.607 195.059357 0.448 195.091873 100.0 195.134064 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010140284 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140284 SCANS=10560 45.033592 11.031 46.995102 2.003 51.022999 17.15 53.03867 3.691 57.93483 1.82 58.932812 5.748 62.018719 1.767 63.022984 2.84 65.038628 24.039 66.046455 10.255 67.054291 2.395 75.935692 6.742 77.038643 18.148001 78.046509 2.978 81.033676 5.222 90.033943 26.228001 91.041763 3.771 92.049629 17.934 93.057434 100.0 93.946365 3.522 95.049309 62.063999 95.056419 1.724 97.007973 4.039 105.045029 10.854 108.044724 2.389 115.054695 1.823 117.04496 16.134001 118.052856 24.933001 123.938751 1.82 128.049927 2.388 129.045349 2.4 135.055771 7.189 141.070435 1.969 150.046463 1.713 151.054733 6.494 152.049988 2.275 154.066086 1.85 167.073685 15.209 168.081772 4.052 169.065491 41.605999 170.060654 3.579 177.058243 21.299 178.065979 18.709 179.060791 7.019 179.074295 5.581 193.076843 8.671 194.064346 1.952 194.084793 30.698999 195.092621 85.476997 196.07666 18.504999 END IONS BEGIN IONS TITLE=CCMSLIB00010140285 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140285 SCANS=10561 45.033375 3.019 51.022732 1.193 65.038345 2.549 77.038315 2.241 90.033607 2.831 92.049202 5.421 93.057068 15.795 95.048904 8.099 105.044563 1.316 117.044472 5.1 118.052361 3.139 135.055191 2.176 151.053955 1.233 167.073166 1.925 168.081055 1.788 169.064972 6.217 177.057571 2.429 178.065338 6.057 179.059967 1.278 179.0737 1.351 193.075729 0.955 194.084106 9.452 195.091919 100.0 196.075928 10.806 END IONS BEGIN IONS TITLE=CCMSLIB00010140286 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140286 SCANS=10562 45.03334 1.341 89.059395 0.803 195.049347 0.651 195.059357 0.48 195.091812 100.0 195.13385 0.639 END IONS BEGIN IONS TITLE=CCMSLIB00010140287 PEPMASS=195.092 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=MCE-DRUG NAME=9-AMINOACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccccc2nc2ccccc12 INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140287 SCANS=10563 45.033443 8.599 51.022842 18.903 53.038509 2.972 63.022781 3.193 65.038422 20.9 66.046257 10.988 67.054108 2.028 77.038422 19.231001 78.046341 2.348 81.033386 3.103 90.033684 26.271 91.041466 3.23 92.049347 17.638 93.057152 100.0 95.048973 52.543999 95.056419 1.984 105.044662 9.13 117.044624 18.035 118.052467 23.653999 135.055313 5.615 150.046463 1.972 151.054428 6.854 152.049744 2.161 167.073166 14.536 168.081406 4.44 169.065048 39.984001 170.060196 3.614 177.057678 18.855 178.065506 17.608999 179.060226 6.758 179.073776 4.98 193.076233 9.334 194.084213 30.069 195.092026 82.541 196.076019 17.683001 END IONS BEGIN IONS TITLE=CCMSLIB00010140288 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140288 SCANS=10564 41.038658 0.258 42.033909 1.336 43.041759 0.26 43.054279 0.339 44.049519 1.232 50.01519 0.729 51.022999 18.707001 53.038643 1.956 55.017799 0.171 55.054283 0.076 56.964813 0.069 57.934837 0.104 61.010513 0.348 62.015125 0.086 63.022949 0.544 65.038589 5.014 67.054337 0.067 69.069832 0.367 70.02858 0.495 72.937126 0.089 74.015099 0.087 74.023491 0.212 74.930862 15.294 74.933449 0.162 74.936111 0.139 75.022957 0.173 76.030777 0.263 76.039261 0.836 77.038589 26.055 77.041138 0.221 78.046402 0.297 79.020973 0.186 79.054176 0.366 80.049461 0.477 81.03347 0.089 81.069809 0.088 83.085487 0.057 86.096321 6.944 88.039207 0.572 91.05423 14.179 91.056976 0.183 92.049477 0.109 93.057365 0.246 93.069855 4.929 94.06514 0.229 95.045486 0.073 95.049171 26.169001 95.05191 0.334 102.04644 1.528 103.054207 56.362999 103.057274 0.725 103.059448 0.216 103.061707 0.062 104.04953 0.186 105.044769 3.84 105.057396 0.114 105.069824 1.051 115.054169 0.985 116.033913 0.234 117.057365 0.22 117.069939 0.192 118.065193 0.84 119.073021 0.799 120.060349 0.244 120.069221 0.222 120.072708 0.115 120.075768 0.459 120.080719 100.0 120.082886 1.987 120.08596 0.979 120.089127 0.957 120.093422 0.062 120.095947 0.631 120.100716 0.482 120.106461 0.186 126.091751 0.138 130.085938 0.228 132.080719 0.465 132.101669 1.207 133.064819 1.088 134.978714 0.081 137.921432 0.375 144.080872 0.102 144.101807 4.874 149.710266 0.143 149.715591 0.201 149.718277 0.066 150.091263 1.412 152.944855 5.992 152.947662 0.064 152.950607 0.063 155.932037 0.16 170.955505 4.222 172.096848 0.783 173.524185 0.189 188.96608 1.969 190.107346 1.002 196.096786 0.494 228.138199 0.181 230.959167 0.988 246.149429 0.198 248.939102 0.234 248.969406 1.169 263.175568 0.382 309.181244 3.451 END IONS BEGIN IONS TITLE=CCMSLIB00010140289 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140289 SCANS=10565 42.033848 0.35 44.049435 0.602 55.017723 0.333 61.010513 0.679 69.069778 0.273 70.02858 0.965 74.023491 0.413 74.93074 13.593 74.936111 0.271 76.039154 0.591 79.020973 0.363 79.054047 0.531 86.096199 8.939 88.039093 0.685 91.0541 6.398 93.069717 4.173 95.049072 0.82 103.054108 12.815 105.069801 2.051 115.054153 1.921 116.033913 0.456 117.057335 0.428 117.069939 0.375 120.060349 0.476 120.069298 0.433 120.080566 100.0 120.08918 1.867 120.095947 1.231 120.100716 0.941 120.106461 0.363 126.091751 0.269 130.085938 0.444 132.080658 0.908 132.101669 2.354 133.064819 2.123 144.101791 9.506 149.710266 0.279 150.091217 2.753 152.944977 3.403 155.932053 0.312 170.955505 8.233 172.096848 1.527 173.524094 0.368 188.96608 3.84 190.107346 1.954 196.096786 0.963 228.138199 0.353 230.959167 1.926 246.149429 0.387 248.939102 0.456 248.969406 2.279 263.175568 0.744 309.181244 6.731 END IONS BEGIN IONS TITLE=CCMSLIB00010140290 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140290 SCANS=10566 42.033848 0.464 44.049435 0.799 55.017723 0.441 61.010532 0.901 69.069778 0.362 70.02858 1.28 74.023529 0.547 74.93074 18.028 74.936111 0.36 76.039169 0.644 79.021126 0.437 79.054047 0.705 86.096275 11.857 88.039101 0.563 91.054092 8.486 93.069717 5.534 95.049072 1.088 103.054108 16.997 105.069801 2.72 115.054123 2.548 117.057335 0.568 117.069923 0.497 120.060333 0.545 120.080711 100.0 120.088005 1.776 120.100746 0.83 132.080521 1.204 133.064819 2.815 144.101959 0.643 152.945084 1.028 155.932053 0.414 170.955643 2.681 173.523773 0.38 188.966721 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010140291 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140291 SCANS=10567 61.010487 0.425 74.023445 0.327 74.93071 0.847 76.039146 0.591 79.021049 0.289 86.096153 6.647 88.039085 0.685 91.054031 0.608 103.054153 0.435 115.054352 0.314 116.033997 0.456 117.069962 0.274 120.060356 0.476 120.080627 100.0 120.089218 1.867 120.096199 0.875 120.101059 0.941 120.106461 0.363 126.091751 0.269 130.086121 0.444 132.080887 0.509 132.101822 2.049 133.064804 1.219 144.101944 9.506 150.091309 2.753 152.944977 3.403 170.955612 8.233 172.097183 0.501 173.523819 0.318 188.96637 2.2 190.107635 0.509 196.096924 0.507 228.138916 0.31 230.960098 0.523 248.940033 0.263 263.175598 0.326 309.181427 0.518 END IONS BEGIN IONS TITLE=CCMSLIB00010140292 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140292 SCANS=10568 79.020782 0.399 86.096046 2.71 88.039085 0.309 91.054482 0.282 116.033768 0.304 120.069298 0.476 120.080376 100.0 120.090157 1.677 120.095764 1.355 120.100349 1.024 130.085754 0.48 132.101547 2.591 144.101593 8.751 149.710266 0.308 150.091064 1.995 152.94487 0.771 170.955261 4.949 172.096741 1.681 173.524582 0.405 188.965805 4.227 190.107269 2.15 196.096725 1.06 228.137558 0.388 230.958908 2.12 246.149429 0.426 248.938568 0.502 248.969406 2.509 263.175537 0.819 309.181244 7.409 END IONS BEGIN IONS TITLE=CCMSLIB00010140298 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140298 SCANS=10574 42.513252 0.204 51.004116 0.223 51.022968 0.517 53.038628 0.897 54.033897 0.543 57.013535 1.017 59.990032 0.633 61.2714 0.22 63.02298 0.243 75.004059 1.747 75.022919 0.831 77.016525 4.661 77.019699 0.457 77.038544 0.817 81.013489 1.485 81.044769 0.494 83.029091 0.385 84.959526 0.594 86.015076 0.462 87.022896 0.532 88.018089 0.327 93.013512 0.33 95.049118 0.782 96.036987 0.449 98.015114 0.503 99.004044 1.064 99.022919 0.95 100.018173 0.395 101.00219 1.19 101.019699 2.775 105.013496 1.335 106.008682 0.31 106.021324 0.825 107.029175 0.534 110.014977 0.204 111.010353 0.283 111.022903 0.289 112.018074 0.342 113.038567 1.32 115.054237 1.327 117.013489 1.16 120.036964 0.807 122.015121 0.411 123.022903 8.547 124.011894 0.781 124.018188 1.92 125.019722 3.384 125.038559 1.788 126.015038 0.467 126.027534 0.678 127.03537 0.349 127.041687 0.24 129.013535 0.566 130.008835 0.184 130.021271 0.286 131.029175 1.265 132.024445 0.399 132.037003 0.585 133.04483 2.574 135.022827 0.294 138.027618 0.43 139.035416 0.496 139.054276 0.193 140.0495 2.353 141.033478 0.463 141.06987 1.018 143.02916 26.245001 143.032028 0.332 143.049255 0.491 144.024368 0.334 144.037018 2.205 145.0448 0.681 146.052643 0.421 147.022903 0.224 148.018234 0.304 148.031891 1.414 149.019745 12.291 149.038651 1.066 149.702209 0.282 149.704681 0.618 149.710388 0.479 149.713806 1.108 149.716217 1.154 149.719955 1.051 149.72406 0.413 149.7276 0.613 150.014999 0.636 150.027588 8.335 150.033844 2.353 150.046432 3.961 151.032593 0.27 151.0354 11.742 151.054245 1.958 152.043198 0.404 152.062042 0.294 153.05098 0.302 155.029129 5.42 156.024384 1.955 156.036972 10.252 157.032272 1.849 157.044846 2.046 158.0401 2.696 161.039734 4.448 162.027618 3.311 162.033691 0.288 163.022919 0.208 163.035431 8.46 163.03952 0.216 163.041748 0.461 163.05542 1.206 164.03067 0.507 164.043274 5.594 165.038712 0.261 165.051147 2.187 166.046249 0.356 167.029526 0.514 168.037323 4.258 168.044495 1.965 169.032333 0.952 169.044968 1.381 169.064926 3.046 170.040222 2.729 170.046097 0.431 170.052765 78.720001 170.061401 0.494 171.0354 1.607 171.048126 0.307 171.060577 24.900999 172.030777 0.366 173.019928 0.638 173.051071 1.239 173.51889 0.417 173.52179 0.474 173.523972 1.384 173.526398 0.219 174.02771 0.936 174.047714 0.584 175.02327 0.213 175.035522 27.534 175.042816 3.203 176.026245 0.236 176.030807 28.830999 176.04335 24.572001 176.050949 0.265 177.029526 0.397 177.031616 0.234 177.033936 0.202 177.038635 46.93 177.051178 2.285 177.057465 0.384 178.040131 0.582 178.046494 0.971 178.059021 2.506 178.065277 0.852 179.029312 1.45 179.050308 0.31 179.060532 0.713 180.024521 0.363 180.037231 0.538 181.03241 0.417 181.045822 11.507 181.052032 0.218 182.040222 9.403 183.035477 0.414 183.048019 1.292 184.043228 0.327 184.055878 2.176 185.051056 0.686 185.063705 0.234 186.027679 0.891 187.035706 0.277 187.055496 3.07 188.04332 10.425 188.050735 7.453 189.038544 6.15 189.045959 0.21 189.051147 13.183 190.036224 0.452 190.038361 0.571 190.042633 1.676 190.046387 78.669998 190.058929 8.124 191.041611 14.637 191.056183 0.336 191.06282 0.325 191.066788 54.458 192.049683 0.216 192.062088 0.684 193.032303 0.238 194.06015 0.581 195.047989 1.615 195.055099 0.202 196.043472 0.283 196.055801 1.632 197.019852 0.235 197.051071 4.261 197.063705 0.304 198.027725 0.302 198.046295 1.357 198.071472 4.691 199.035492 2.313 200.030762 1.519 200.04332 1.212 201.038681 0.43 201.051147 11.569 201.058609 0.195 202.046387 13.191 203.042648 0.819 203.04512 0.325 203.04837 0.205 203.054169 78.797997 203.063187 0.346 203.065338 0.705 204.049545 41.118 204.061935 2.731 205.046158 0.328 205.057404 9.283 205.069412 0.195 205.076157 1.343 206.041092 0.382 208.056168 0.547 209.051208 0.784 210.059021 0.619 211.06694 0.451 213.038589 0.363 214.046371 0.433 215.041656 0.526 215.054291 0.56 216.049652 0.503 216.062195 12.011 217.04509 0.462 217.047668 0.367 217.050797 0.201 217.057419 85.844002 217.069916 6.162 218.065262 0.614 218.071411 0.25 218.07782 39.550999 218.090118 0.226 219.073059 0.449 221.052582 0.331 223.066833 2.044 224.074738 0.489 225.082535 2.692 226.046768 0.454 227.05423 0.286 228.049713 0.805 229.05751 2.571 230.065338 7.122 242.065292 0.293 243.073059 2.976 244.080948 0.559 245.073715 0.522 245.088623 100.0 245.117798 0.43 304.072113 0.566 321.098511 7.496 END IONS BEGIN IONS TITLE=CCMSLIB00010140299 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140299 SCANS=10575 59.990032 3.859 77.016525 28.424 84.959526 3.625 151.035706 3.438 170.052963 3.548 171.060593 12.29 173.51889 2.544 173.523483 3.368 173.525925 2.969 177.051636 3.714 178.059204 5.895 190.045944 5.878 191.066864 26.305 198.071503 4.561 201.051544 4.854 203.054398 22.783001 204.049713 23.034 205.057571 18.08 216.062454 3.547 217.057571 27.718 218.077911 12.104 230.065475 12.144 243.072845 3.435 245.088837 100.0 245.117798 2.621 321.098511 45.712002 END IONS BEGIN IONS TITLE=CCMSLIB00010140300 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140300 SCANS=10576 59.990032 13.922 77.016571 53.272999 84.959526 13.078 151.035706 12.405 170.052963 12.8 171.060593 44.338001 173.522873 12.15 177.051636 13.397 178.059204 21.268 190.045944 21.208 191.066864 94.901001 198.071503 16.455 201.051544 17.51 203.054398 82.195999 204.049789 83.098999 205.057571 65.225998 216.062454 12.795 217.057709 100.0 218.078003 39.064999 230.065475 43.812 243.072845 12.392 245.089035 43.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010140301 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140301 SCANS=10577 77.016434 28.424 173.51889 2.544 173.525925 2.969 204.049469 7.037 217.057404 13.214 218.077744 12.104 245.088791 100.0 245.117798 2.621 321.098969 12.313 END IONS BEGIN IONS TITLE=CCMSLIB00010140302 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140302 SCANS=10578 77.016663 29.379 173.524292 5.077 217.057037 5.124 218.078293 5.765 245.088898 100.0 321.098419 91.556999 END IONS BEGIN IONS TITLE=CCMSLIB00010140303 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140303 SCANS=10579 77.016571 31.806 171.060745 45.117001 173.5233 19.573 178.059097 25.458 190.045731 20.731001 191.066849 88.772003 198.071762 23.388 203.054413 70.709 204.049835 63.979 205.057388 49.950001 217.057739 100.0 218.07753 33.522999 230.065125 40.007999 245.089035 22.666 END IONS BEGIN IONS TITLE=CCMSLIB00010140304 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140304 SCANS=10580 77.016487 26.804001 173.51889 3.708 204.049316 6.147 217.057571 10.56 218.078033 17.351 245.088943 100.0 245.117798 3.819 321.099274 13.509 END IONS BEGIN IONS TITLE=CCMSLIB00010140305 PEPMASS=321.098 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=MCE-DRUG NAME=1194044-20-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 INCHIAUX=MJQMRGWYPNIERM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140305 SCANS=10581 77.016754 24.902 173.524292 5.077 217.057037 5.124 245.088699 100.0 321.097992 91.556999 END IONS BEGIN IONS TITLE=CCMSLIB00010140306 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=MCE-DRUG NAME=Bindarit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23) INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140306 SCANS=10582 41.038658 1.16 50.015152 0.37 51.02298 3.73 53.002232 0.049 53.038631 0.032 54.010044 0.115 55.017864 0.057 55.274822 0.094 55.277981 0.139 61.007313 0.033 62.015137 0.492 63.022938 3.942 63.99757 0.097 64.030701 0.026 65.035133 0.033 65.038559 32.132999 65.040871 0.198 65.044662 0.025 75.022903 0.045 79.020935 0.809 89.038651 0.113 90.046516 0.075 91.000992 0.026 91.030975 0.025 91.036537 0.042 91.03933 0.032 91.042938 0.087 91.046738 0.26 91.050125 0.198 91.054115 100.0 91.056709 1.901 91.059921 1.141 91.063988 0.98 91.067116 0.674 91.07119 0.309 91.074921 0.137 91.078926 0.107 115.054199 0.059 149.712082 0.042 149.716156 0.06 149.719269 0.028 165.070038 0.036 173.521118 0.024 173.524658 0.063 173.528564 0.055 178.078079 0.029 193.088974 0.025 194.09668 0.062 203.073151 0.023 204.080978 0.07 205.076355 0.045 206.084213 0.073 219.092316 0.116 221.027298 0.057 221.04184 0.113 221.056259 0.379 221.067978 0.238 221.091354 0.063 221.094894 0.106 221.09758 0.129 221.107574 58.216999 221.118118 0.048 221.120438 0.136 221.124405 0.03 221.12735 0.034 221.147873 0.356 221.158279 0.418 221.173325 0.156 221.187622 0.076 221.200272 0.048 246.931503 0.051 325.155457 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010140307 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=MCE-DRUG NAME=Bindarit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23) INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140307 SCANS=10583 55.274822 0.123 55.27824 0.181 63.023094 0.07 63.99757 0.127 65.03846 1.201 79.020935 1.057 89.038696 0.066 90.046646 0.09 91.046776 0.34 91.054024 100.0 91.060036 1.491 91.064278 1.281 91.0672 0.881 91.071335 0.403 91.074921 0.18 91.078926 0.14 173.524384 0.082 173.528564 0.072 204.080994 0.085 206.084366 0.074 219.092834 0.096 221.027298 0.075 221.04184 0.147 221.056259 0.495 221.067978 0.311 221.107544 76.084 221.147873 0.465 221.158279 0.547 221.173325 0.203 221.187622 0.1 221.200272 0.063 246.931503 0.066 325.155457 0.123 END IONS BEGIN IONS TITLE=CCMSLIB00010140308 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=MCE-DRUG NAME=Bindarit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23) INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140308 SCANS=10584 63.023094 0.07 63.99757 0.127 65.03846 1.201 79.02108 0.696 89.038696 0.066 90.046646 0.09 91.046776 0.34 91.054031 100.0 91.059929 1.491 91.064293 1.281 91.0672 0.881 91.071335 0.403 91.074921 0.18 91.078926 0.14 173.528336 0.072 204.080994 0.085 206.084366 0.074 219.092834 0.096 221.108047 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010140309 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=MCE-DRUG NAME=Bindarit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23) INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140309 SCANS=10585 55.274792 0.161 55.278206 0.238 79.020851 1.39 91.054054 6.647 91.059868 0.091 173.528824 0.083 221.027298 0.099 221.056137 0.651 221.067932 0.408 221.107468 100.0 221.147903 0.611 221.158264 0.718 221.173218 0.267 221.187286 0.129 221.200272 0.083 246.931503 0.087 325.155457 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010140310 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=MCE-DRUG NAME=Bindarit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23) INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140310 SCANS=10586 55.274857 0.162 55.278282 0.226 79.020927 1.503 91.053986 21.872999 91.060738 0.351 91.064201 0.352 91.0672 0.234 173.524384 0.123 221.04184 0.221 221.056412 0.617 221.068024 0.398 221.107635 100.0 221.147827 0.608 221.15831 0.705 221.173447 0.234 221.187943 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140316 PEPMASS=459.092 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=MCE-DRUG NAME=(-)-Gallocatechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 INCHIAUX=WMBWREPUVVBILR-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140316 SCANS=10592 41.038643 0.849 43.017902 0.9 50.015167 0.189 51.022972 5.356 53.002228 60.188 53.038597 0.398 55.017879 3.14 55.05426 0.665 57.934803 0.701 65.038574 18.469999 67.017845 0.309 67.054199 4.156 68.99704 1.137 69.033508 0.324 71.012772 0.208 75.022911 0.476 77.038544 0.806 79.017799 6.07 83.049118 0.463 89.038589 0.264 91.054131 1.091 93.033508 1.476 93.069862 0.233 95.049103 4.671 97.028412 0.735 105.044662 0.241 107.012764 0.784 111.007675 0.587 111.044067 1.801 114.968826 0.231 115.054161 0.704 117.069847 5.48 119.085541 0.376 121.028389 7.51 121.064819 0.181 123.007454 0.2 123.044006 14.461 125.023277 0.632 128.98439 0.236 131.000153 0.643 131.049118 0.227 133.028534 0.365 139.039001 100.0 139.04538 0.746 143.03389 1.648 149.059677 0.972 149.715332 1.043 149.717468 0.381 151.039001 12.081 153.018295 10.061 153.029541 0.356 163.039032 2.177 167.000244 1.39 173.523407 0.661 173.526428 0.219 173.530746 0.467 177.055023 0.433 179.070328 0.381 181.049911 0.97 191.000168 1.26 191.08638 0.379 193.015961 5.366 194.023438 0.186 195.031723 2.464 203.011368 0.328 205.049866 1.939 217.016251 0.244 229.052948 0.505 231.068314 2.686 247.060104 0.307 257.046753 0.246 259.063385 2.281 266.036285 0.385 277.074463 4.57 289.07193 3.922 291.053497 0.725 301.054932 0.387 307.082611 1.493 313.050995 0.576 337.078735 1.081 381.074646 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010140317 PEPMASS=459.092 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=MCE-DRUG NAME=(-)-Gallocatechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 INCHIAUX=WMBWREPUVVBILR-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140317 SCANS=10593 53.002029 1.982 65.038315 2.116 67.054138 0.896 68.996796 1.285 79.017601 1.592 91.05397 1.733 95.048943 0.95 121.028137 1.962 123.0438 5.458 125.023209 1.416 131.000183 1.586 133.028534 0.899 139.039001 100.0 143.033859 3.532 149.059464 0.927 149.716675 1.361 151.039047 21.135 153.018311 20.768999 163.039047 5.366 167.000244 3.426 173.523636 1.556 173.530746 1.15 177.055023 1.067 181.049911 2.392 191.08638 0.933 193.016159 9.999 195.031845 6.073 205.050171 1.487 229.053345 1.245 231.068878 3.118 259.063904 5.62 266.036285 0.948 277.074463 11.262 289.072296 9.666 291.053497 1.787 301.054932 0.953 307.082611 3.68 313.050995 1.419 337.078735 2.663 381.074646 1.801 END IONS BEGIN IONS TITLE=CCMSLIB00010140318 PEPMASS=459.092 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=MCE-DRUG NAME=(-)-Gallocatechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 INCHIAUX=WMBWREPUVVBILR-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140318 SCANS=10594 53.002029 2.051 65.038315 2.19 67.054138 0.927 68.996796 1.33 79.017601 1.647 91.05397 1.793 95.048943 0.983 121.028137 2.03 123.0438 5.647 125.023209 1.465 131.000183 1.641 133.028534 0.931 139.038956 100.0 143.033859 3.655 149.059464 0.959 151.038925 4.237 153.018219 21.489 163.038971 5.551 167.000244 3.545 173.523636 1.61 177.055023 1.104 191.08638 0.966 193.016159 10.345 195.031845 6.283 205.050156 1.538 229.053345 1.288 231.068878 3.226 266.036285 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010140319 PEPMASS=459.092 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=MCE-DRUG NAME=(-)-Gallocatechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 INCHIAUX=WMBWREPUVVBILR-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140319 SCANS=10595 139.039032 100.0 151.039062 23.687 153.018356 10.948 163.039307 1.554 181.049927 1.952 259.063843 6.299 277.074432 4.656 289.072327 10.833 291.053284 1.046 301.054932 1.069 307.082611 4.124 337.078735 2.985 381.074646 2.019 END IONS BEGIN IONS TITLE=CCMSLIB00010140320 PEPMASS=459.092 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=MCE-DRUG NAME=(-)-Gallocatechin gallate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 INCHIAUX=WMBWREPUVVBILR-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140320 SCANS=10596 139.039017 100.0 149.716675 1.361 151.039062 20.059999 153.018402 13.613 163.039062 2.032 173.530746 1.15 181.049911 2.392 205.050186 1.048 259.064117 1.687 277.074463 11.262 289.072266 5.63 291.053619 1.787 307.082581 1.839 313.050995 1.419 END IONS BEGIN IONS TITLE=CCMSLIB00010140321 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140321 SCANS=10597 41.038651 11.641 44.979401 1.555 45.987236 0.355 46.994942 0.863 53.002171 0.718 57.033417 12.174 59.049068 1.618 62.989868 14.26 65.005447 17.368999 65.038551 7.456 68.997055 0.518 78.984779 18.747999 79.054207 0.87 81.000359 0.777 85.010529 1.354 91.054161 9.146 103.054153 0.409 105.069801 1.494 119.04908 1.581 121.031616 100.0 121.034035 1.269 121.036781 0.84 121.040482 1.2 121.047226 1.063 133.064728 0.947 147.043884 16.16 149.692291 0.352 149.699966 0.521 149.705002 0.731 149.708572 1.083 149.712708 1.351 149.716003 2.119 149.718018 1.219 149.721481 1.217 149.724915 0.884 149.730179 0.676 149.734116 0.408 150.04631 0.448 152.062012 1.18 161.05957 2.691 173.515808 0.903 173.520355 1.44 173.524124 1.402 173.527039 0.366 173.529266 0.96 193.048904 1.664 195.08075 2.058 196.088196 0.926 207.065063 2.723 210.104019 3.306 211.112122 1.052 223.111633 0.375 331.136292 37.091999 349.146912 5.873 465.172852 3.339 END IONS BEGIN IONS TITLE=CCMSLIB00010140322 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140322 SCANS=10598 46.994827 0.852 53.002171 0.718 57.033337 12.174 59.048996 1.618 62.989742 5.141 65.005371 17.368999 78.984657 2.341 81.000282 0.777 85.010445 1.354 121.031494 100.0 121.040482 1.2 121.047226 1.063 147.043716 6.64 161.059326 1.262 173.515808 0.903 173.519852 1.44 173.524017 1.311 173.529266 0.96 193.048904 1.664 195.08075 2.058 196.088196 0.926 207.064926 2.445 210.10405 3.306 211.112274 1.052 331.136322 37.091999 349.146912 5.873 465.172852 3.339 END IONS BEGIN IONS TITLE=CCMSLIB00010140323 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140323 SCANS=10599 121.031563 65.310997 173.528503 49.935001 331.13681 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140324 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140324 SCANS=10600 46.994827 0.852 53.002171 0.718 57.033344 12.174 59.048996 1.618 62.989742 5.141 65.005371 17.368999 78.984657 2.341 81.000282 0.777 85.010445 1.354 121.031624 100.0 121.040146 1.2 147.044113 1.96 161.059326 1.262 173.524017 1.311 173.529999 0.96 195.08075 2.058 196.088196 0.926 210.104218 3.306 211.112274 1.052 END IONS BEGIN IONS TITLE=CCMSLIB00010140325 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140325 SCANS=10601 57.033226 1.419 65.00528 1.648 121.031357 100.0 121.040833 1.714 121.047226 1.574 147.043625 9.833 173.519852 2.133 207.065048 3.521 210.103546 1.604 331.136322 54.928001 349.146942 8.696 END IONS BEGIN IONS TITLE=CCMSLIB00010140326 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140326 SCANS=10602 121.031342 100.0 147.043686 18.768999 173.515808 3.426 193.048904 6.31 207.064804 9.27 331.136322 95.408997 349.146881 17.551001 465.172852 12.662 END IONS BEGIN IONS TITLE=CCMSLIB00010140327 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140327 SCANS=10603 46.994827 0.852 53.002171 0.718 57.033348 12.174 59.048996 1.618 62.989754 5.141 65.005379 17.368999 78.984657 2.341 81.000282 0.777 85.010445 1.354 121.031631 100.0 121.040146 1.2 147.044113 1.96 161.059326 1.262 173.529999 0.96 195.08075 2.058 196.088196 0.926 210.104218 3.306 211.112274 1.052 END IONS BEGIN IONS TITLE=CCMSLIB00010140328 PEPMASS=525.194 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=MCE-DRUG NAME=Fasiglifam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 INCHIAUX=BZCALJIHZVNMGJ-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140328 SCANS=10604 121.031265 100.0 147.043533 18.768999 193.048904 6.31 207.064804 9.27 331.136139 95.408997 349.146576 17.551001 465.172852 12.662 END IONS BEGIN IONS TITLE=CCMSLIB00010140329 PEPMASS=134.045 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=MCE-DRUG NAME=D-Aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140329 SCANS=10605 42.033714 0.451 43.017757 24.895 43.021008 0.613 44.049408 0.947 46.028652 23.629999 46.031441 0.768 46.994915 0.528 62.018337 0.592 70.028542 1.069 74.018097 0.362 74.02346 100.0 74.025978 0.313 74.028297 1.819 74.030891 1.633 74.033134 0.97 79.021118 0.244 82.933243 0.349 88.039085 71.794998 88.045021 0.821 88.048851 1.036 88.051605 0.63 106.085739 0.237 109.010635 0.269 116.024559 0.267 116.034042 12.15 116.044128 0.329 116.070572 0.343 118.954666 0.33 134.044708 12.704 134.058228 0.229 134.069916 0.254 134.081696 0.36 141.970383 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010140330 PEPMASS=134.045 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=MCE-DRUG NAME=D-Aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140330 SCANS=10606 42.033714 0.451 43.017754 24.895 43.021008 0.613 44.049377 0.947 46.028648 23.629999 46.031441 0.768 46.994915 0.528 62.018337 0.592 70.028542 1.069 74.018097 0.362 74.023422 100.0 74.028297 1.819 74.030891 1.633 74.033134 0.97 79.021118 0.244 82.933243 0.349 88.039085 71.794998 88.045021 0.821 88.048851 1.036 88.051605 0.63 106.085739 0.237 109.010635 0.269 116.024559 0.267 116.034042 12.15 116.044128 0.329 118.954666 0.33 134.044708 12.704 134.058228 0.229 134.069916 0.254 134.081696 0.36 141.970383 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010140331 PEPMASS=134.045 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=MCE-DRUG NAME=D-Aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140331 SCANS=10607 42.033714 1.813 43.017738 100.0 43.021008 2.462 44.049377 3.804 46.028614 31.239 46.994915 2.123 70.028511 1.809 74.023392 67.649002 82.933243 1.403 88.039047 21.266001 118.954666 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010140332 PEPMASS=134.045 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=MCE-DRUG NAME=D-Aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140332 SCANS=10608 43.017776 6.835 46.028652 27.329 46.031033 0.888 46.032154 0.609 62.018364 0.685 70.02858 1.237 74.018097 0.419 74.023422 100.0 74.028275 1.568 74.030869 1.674 74.033195 1.056 79.021118 0.283 88.039085 83.036003 88.0448 0.95 88.048843 1.198 88.051643 0.729 106.085739 0.274 109.010635 0.311 116.024559 0.309 116.03405 14.053 116.044128 0.381 134.044708 14.693 134.058228 0.265 134.069916 0.294 134.081696 0.416 141.970352 0.453 END IONS BEGIN IONS TITLE=CCMSLIB00010140333 PEPMASS=134.045 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=MCE-DRUG NAME=D-Aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140333 SCANS=10609 43.01778 6.923 46.028652 21.597 46.032169 0.428 62.018311 0.535 70.028488 0.437 74.023422 100.0 74.028313 1.819 74.030907 1.633 74.033081 0.97 88.039085 62.852001 88.04528 0.712 88.048866 0.815 88.051575 0.622 116.034035 5.318 134.044708 4.001 141.970413 0.538 END IONS BEGIN IONS TITLE=CCMSLIB00010140334 PEPMASS=180.115 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=MCE-DRUG NAME=Cgp 36742 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCP(=O)(O)CCCN INCHI=InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10) INCHIAUX=ONNMDRQRSGKZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140334 SCANS=10610 40.772514 0.263 41.038597 6.019 42.010086 0.07 42.033787 0.117 43.054253 0.859 46.968147 2.446 48.983814 0.191 53.013405 0.241 53.038574 1.034 53.997452 0.043 55.051628 0.049 55.054192 27.236 55.056938 0.694 55.060322 0.202 56.964642 0.22 57.069832 24.384001 57.072891 0.436 57.076405 0.117 60.986458 0.085 61.010513 0.249 62.999374 0.242 64.9786 16.419001 64.981903 0.338 64.984558 0.294 66.99424 1.169 71.00444 0.06 73.020103 0.559 74.999413 0.053 78.996941 0.068 80.002144 0.104 85.02005 0.702 89.005371 0.098 89.014954 0.098 91.030693 0.133 97.004868 0.136 97.00724 0.289 101.015022 0.082 103.030663 0.309 106.01812 0.073 107.025658 0.076 121.03614 0.109 121.041229 25.919001 121.044334 0.256 121.046417 0.228 121.048935 0.461 121.057426 0.179 121.061768 0.235 123.020569 0.058 125.036179 1.54 127.067093 0.042 139.051834 2.964 145.077621 1.344 149.715622 0.137 157.011032 0.339 162.104416 0.086 163.055771 0.384 163.0755 0.164 163.077789 0.172 163.080139 0.606 163.088257 100.0 163.09639 0.564 163.098679 0.301 163.103287 0.072 163.105408 0.072 163.113586 0.468 163.12059 0.559 163.12999 0.206 163.137848 0.096 173.524841 0.055 180.115021 13.217 END IONS BEGIN IONS TITLE=CCMSLIB00010140335 PEPMASS=180.115 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=MCE-DRUG NAME=Cgp 36742 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCP(=O)(O)CCCN INCHI=InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10) INCHIAUX=ONNMDRQRSGKZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140335 SCANS=10611 40.77079 0.156 40.772926 0.257 41.038486 3.837 42.03371 0.145 43.054138 0.463 46.967991 1.121 53.013241 0.164 53.038406 0.432 55.054054 26.808001 55.057186 0.859 55.060322 0.251 56.964642 0.273 57.069717 18.917 57.072952 0.541 57.076405 0.144 61.010468 0.308 62.999203 0.126 64.97847 17.257999 64.982506 0.419 64.984558 0.364 66.994102 1.214 85.019897 0.818 89.005371 0.122 89.014824 0.122 97.007187 0.358 103.030548 0.241 121.041168 30.434 121.048889 0.572 121.057426 0.221 121.061768 0.291 125.036148 1.065 139.051834 2.019 145.077515 0.286 157.011032 0.42 163.055771 0.476 163.088242 100.0 163.113449 0.579 163.12059 0.693 163.12999 0.256 163.137848 0.119 180.115021 16.377001 END IONS BEGIN IONS TITLE=CCMSLIB00010140336 PEPMASS=180.115 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=MCE-DRUG NAME=Cgp 36742 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCP(=O)(O)CCCN INCHI=InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10) INCHIAUX=ONNMDRQRSGKZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140336 SCANS=10612 41.038479 14.315 42.03371 0.542 43.054111 1.728 46.967991 4.183 53.013241 0.613 53.038406 1.61 55.054047 100.0 55.057186 3.206 55.058746 2.337 55.060322 0.936 56.964607 1.017 57.069702 70.565002 57.072952 2.017 57.074696 1.503 57.076405 0.539 61.010452 0.55 62.999203 0.47 64.978455 64.376999 64.982506 1.562 64.984558 1.36 64.98645 0.589 66.994102 4.528 85.019897 3.05 89.014824 0.455 97.007187 1.334 103.030548 0.897 121.041153 39.919998 121.049309 0.652 125.036301 0.543 145.077789 0.583 163.088318 5.806 END IONS BEGIN IONS TITLE=CCMSLIB00010140337 PEPMASS=180.115 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=MCE-DRUG NAME=Cgp 36742 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCP(=O)(O)CCCN INCHI=InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10) INCHIAUX=ONNMDRQRSGKZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140337 SCANS=10613 40.770851 0.147 40.772923 0.242 41.038559 0.416 43.054195 0.256 55.054157 1.783 56.964706 0.297 57.069756 6.764 61.010487 0.378 64.978523 3.481 89.005371 0.15 121.041168 37.354 121.048759 0.701 121.057426 0.272 121.061768 0.357 125.036156 1.307 139.051849 2.478 145.077362 0.351 157.01091 0.174 163.055771 0.584 163.088257 100.0 163.120667 0.639 163.13002 0.263 180.115021 2.096 END IONS BEGIN IONS TITLE=CCMSLIB00010140338 PEPMASS=180.115 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=MCE-DRUG NAME=Cgp 36742 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCP(=O)(O)CCCN INCHI=InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10) INCHIAUX=ONNMDRQRSGKZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140338 SCANS=10614 40.770744 0.156 40.77293 0.257 55.05423 0.145 56.964607 0.169 57.069778 0.685 61.010445 0.139 64.978622 0.298 121.041199 6.66 125.036026 0.223 139.051773 0.769 157.011078 0.42 163.088242 100.0 163.113449 0.579 163.120529 0.693 163.129959 0.256 163.137848 0.119 180.115021 16.377001 END IONS BEGIN IONS TITLE=CCMSLIB00010140339 PEPMASS=227.066 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=MCE-DRUG NAME=3-Nitro-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140339 SCANS=10615 41.026051 0.142 42.033913 0.246 43.017906 0.298 43.041733 0.113 44.013161 0.152 45.265347 0.22 50.01519 0.15 51.022945 0.797 52.018234 0.28 52.030792 0.668 53.00222 0.199 53.038574 2.583 54.033863 0.167 54.046448 0.184 55.017864 0.597 55.054279 0.116 61.007244 0.225 62.015091 1.716 63.022896 18.671 64.01815 7.128 64.030754 0.768 65.025925 0.105 65.038528 15.461 65.040611 0.162 66.033829 0.297 66.046364 3.229 67.041618 1.429 68.025658 0.218 68.049438 0.182 70.028717 0.111 75.022934 0.925 76.018158 0.284 77.038574 2.018 78.033752 0.812 78.046364 12.718 79.021172 0.422 79.041595 8.396 79.054207 7.076 80.049385 6.628 80.061974 1.288 81.033386 1.56 81.057281 0.884 82.04129 0.304 82.065125 1.477 88.030792 0.241 89.038528 1.409 90.033775 31.031 90.0364 0.327 90.046371 2.215 91.041611 3.762 91.054192 1.118 92.025551 0.864 92.036896 0.226 92.049408 2.103 93.033424 1.327 93.044762 0.207 93.05732 0.278 94.02874 0.199 94.041237 5.032 94.065125 0.337 95.04911 2.036 96.044395 0.599 102.033745 1.105 103.041603 0.217 104.049416 20.832001 104.053612 0.177 105.033455 3.758 105.044701 0.423 105.057259 14.091 106.028793 0.098 106.041267 14.534 106.065102 9.558 107.049149 14.788 107.060333 0.707 107.072884 0.725 108.042282 0.102 108.044312 3.948 108.056961 1.682 109.02832 1.288 109.052223 0.242 110.03627 0.159 110.060051 0.522 111.031342 0.411 111.044075 0.235 115.041649 0.254 116.036911 0.359 116.049454 0.34 117.044685 29.966999 117.046768 0.503 117.049522 0.243 117.057281 0.236 118.02874 0.152 118.041275 1.381 118.05249 5.551 118.065071 0.956 119.036545 0.725 119.049118 0.58 119.060356 0.959 120.020515 0.919 120.044373 3.8 120.05674 0.596 121.028351 2.941 121.039688 0.188 122.023643 0.268 122.036156 8.146 122.03894 0.109 130.039993 0.441 132.044479 0.799 133.052185 19.985001 133.054886 0.218 134.036179 0.449 134.060059 6.203 135.055283 6.563 135.067902 12.712 136.039291 14.637 137.047241 0.127 145.039612 0.805 146.023514 0.109 146.036087 0.107 146.04744 2.68 147.055435 0.26 148.039246 1.907 149.714081 0.256 149.716171 0.422 150.018524 0.621 150.05484 0.279 151.026337 0.113 162.031281 0.111 163.050278 1.59 164.034225 5.004 164.058105 0.135 168.02919 23.641001 168.037445 0.162 173.523788 0.205 173.52597 0.112 181.043411 0.126 181.048615 0.24 181.051346 0.671 181.053558 0.39 181.060822 100.0 181.070251 0.661 181.072754 0.173 181.081024 0.162 181.098373 0.487 182.044754 0.131 192.029068 0.403 210.039932 7.388 227.066544 8.961 END IONS BEGIN IONS TITLE=CCMSLIB00010140340 PEPMASS=227.066 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=MCE-DRUG NAME=3-Nitro-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140340 SCANS=10616 51.022812 0.705 53.038448 1.505 63.02272 5.428 65.038368 8.314 66.046158 0.666 67.04155 0.406 78.033562 0.496 78.046181 3.108 79.021172 0.532 79.041412 3.863 79.054031 0.55 80.049217 4.203 80.061569 0.291 81.033272 1.971 90.0336 12.07 90.046448 0.482 91.041443 0.694 91.054192 0.337 92.025352 1.006 92.049194 0.716 93.033287 1.675 94.041016 2.871 95.04892 0.343 102.033562 0.575 104.049248 9.328 105.033226 1.176 105.057106 6.173 106.041107 6.77 106.064857 1.744 107.048958 1.547 107.072723 0.351 108.044197 3.956 108.056923 0.899 109.028244 1.626 111.031342 0.52 117.044579 8.842 118.041191 0.725 118.05233 2.808 118.064728 0.322 119.03653 0.486 120.044228 1.319 120.056435 0.349 121.028313 0.883 122.036041 4.313 132.044464 0.385 133.052094 3.743 134.059921 2.302 135.055237 1.185 135.067795 4.386 136.039261 1.414 146.04718 0.66 148.03923 1.623 150.054703 0.353 163.050262 0.422 164.03421 2.906 168.029205 7.016 181.060822 100.0 181.098373 0.615 192.028931 0.509 210.039948 9.33 227.066544 11.317 END IONS BEGIN IONS TITLE=CCMSLIB00010140341 PEPMASS=227.066 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=MCE-DRUG NAME=3-Nitro-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140341 SCANS=10617 51.022812 5.838 53.038448 12.471 63.02272 44.973 65.038368 68.883003 66.046158 5.517 67.04155 3.361 78.033562 4.11 78.046181 25.747999 79.041412 32.004002 79.054031 4.558 80.049217 34.823002 80.061569 2.414 81.033272 16.326 90.0336 100.0 90.046448 3.993 91.041443 5.75 91.054192 2.791 92.025352 8.332 92.049194 5.932 93.033287 13.881 94.041016 23.783001 95.04892 2.843 102.033562 4.765 104.049248 77.289001 105.033226 9.747 105.057106 51.145 106.041107 56.089001 106.064857 14.446 107.048958 12.821 107.072723 2.909 108.044197 32.778999 108.056923 7.446 109.028244 13.473 111.031342 4.304 117.044548 73.255997 118.041191 6.006 118.05233 23.264999 118.064728 2.669 119.03653 4.026 120.044228 10.931 120.056435 2.891 121.028313 7.319 122.036041 35.73 132.044464 3.189 133.052078 31.014999 134.059921 19.076 135.055328 9.822 135.067795 36.342999 136.039169 9.219 146.04718 5.468 148.039154 13.444 150.054703 2.922 168.029144 17.649 181.060898 10.073 END IONS BEGIN IONS TITLE=CCMSLIB00010140342 PEPMASS=227.066 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=MCE-DRUG NAME=3-Nitro-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140342 SCANS=10618 79.021141 0.494 117.044724 0.411 136.039413 0.451 164.034256 1.992 168.029221 4.336 181.060852 100.0 181.098526 0.574 192.028763 0.53 210.040009 9.713 227.066544 11.781 END IONS BEGIN IONS TITLE=CCMSLIB00010140343 PEPMASS=227.066 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=MCE-DRUG NAME=3-Nitro-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140343 SCANS=10619 79.021194 0.532 117.044739 1.486 133.05217 0.656 135.055099 0.702 136.039291 1.414 148.039398 0.659 163.050262 0.422 164.03418 2.906 168.029221 7.016 181.060791 100.0 181.098251 0.615 192.029144 0.425 210.039841 5.51 227.066528 3.27 END IONS BEGIN IONS TITLE=CCMSLIB00010140344 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140344 SCANS=10620 41.002293 0.091 41.038635 19.782 42.010082 0.127 42.033913 0.112 43.054283 21.427 44.013134 0.076 50.015163 1.112 51.022968 36.021999 51.025211 0.152 53.00214 0.111 53.013462 0.322 53.038597 2.054 55.017857 0.09 56.049446 1.033 57.033527 0.081 58.065052 0.309 60.078426 0.077 60.08075 27.072001 60.083591 0.114 67.054268 0.068 77.038544 28.757999 77.040817 0.292 79.054199 0.108 81.033463 0.131 84.044319 53.862 84.046585 1.012 84.049583 0.359 84.053276 0.224 84.056419 0.192 85.02829 0.134 91.054207 0.131 95.049095 30.471001 95.051895 0.434 95.054764 0.057 97.053314 0.07 102.111794 0.385 102.115181 0.268 102.117935 0.057 102.120262 0.118 102.122475 0.299 102.127647 100.0 102.130753 0.995 102.134026 1.233 102.136246 0.117 102.139709 0.701 102.143585 0.626 102.148125 0.266 105.024551 0.048 105.02697 0.057 105.030212 0.251 105.033409 67.071999 105.036667 0.738 105.038811 0.178 105.041985 0.894 105.044777 4.474 105.050117 0.588 105.05484 0.249 105.05941 0.14 118.064972 0.097 122.06002 0.362 131.033875 0.076 149.714844 0.231 149.717789 0.098 160.075714 0.32 173.519821 0.137 173.524536 0.143 173.527359 0.136 188.070801 0.328 206.081345 15.672 206.09845 0.194 234.021362 0.132 234.076248 25.073 234.096756 0.419 234.118637 0.151 234.131592 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010140345 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140345 SCANS=10621 41.038502 0.99 43.054291 0.788 51.022934 0.164 53.00214 0.148 53.03838 0.347 56.049362 1.171 58.06488 0.188 60.08065 6.558 77.038445 1.172 84.044304 29.549999 84.049461 0.481 84.053276 0.3 84.056419 0.258 85.02816 0.179 95.048927 6.216 102.111794 0.516 102.114967 0.359 102.12764 100.0 102.134048 1.652 102.139854 0.94 102.143585 0.839 102.148125 0.356 105.033318 89.872002 105.042038 1.197 105.045952 1.464 105.050117 0.787 105.05484 0.334 105.05941 0.187 122.060059 0.282 173.519821 0.184 173.527359 0.182 188.070801 0.303 206.081329 21.0 206.09845 0.259 234.021362 0.177 234.076248 33.596001 234.096756 0.561 234.118637 0.202 234.131592 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010140346 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140346 SCANS=10622 41.038502 1.102 43.054184 0.876 51.022934 0.183 53.00214 0.165 53.03838 0.386 56.049324 1.302 58.06488 0.209 60.080608 7.297 77.038445 1.304 84.044182 21.988001 84.049751 0.434 84.053276 0.334 85.02816 0.199 95.048927 6.917 102.127525 37.106998 102.134499 0.386 102.139771 0.447 102.143074 0.328 105.033287 100.0 105.040619 1.305 105.042046 1.332 105.045952 1.629 105.050117 0.876 105.05484 0.371 105.05941 0.208 122.059891 0.313 173.519333 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010140347 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140347 SCANS=10623 43.054619 0.138 60.080753 0.771 84.044327 14.165 84.049438 0.206 102.127617 100.0 102.134262 1.352 102.139816 0.94 102.143646 0.839 102.148079 0.356 105.033806 2.144 173.520218 0.184 188.070602 0.186 206.081253 15.811 206.09845 0.259 234.021362 0.177 234.076172 33.596001 234.096756 0.561 234.118637 0.202 234.131592 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010140348 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140348 SCANS=10624 43.054573 0.156 56.049561 0.234 60.080811 1.391 84.04438 32.055 84.049232 0.522 84.056419 0.28 102.111794 0.56 102.114967 0.39 102.127701 100.0 102.133774 1.792 102.139961 0.73 102.143723 0.749 102.148178 0.361 105.033569 7.536 105.041992 0.163 122.060371 0.161 173.527359 0.198 188.070923 0.329 206.08139 22.780001 234.07637 21.136999 END IONS BEGIN IONS TITLE=CCMSLIB00010140354 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140354 SCANS=10630 41.038639 2.422 42.033871 8.029 43.017883 0.814 44.049488 6.699 45.03352 1.16 50.015121 1.072 51.022949 26.358999 52.030781 0.522 53.038582 3.5 54.03384 0.731 55.017857 9.129 55.041706 0.506 55.054165 46.823002 55.058666 0.855 56.049473 0.782 57.033577 0.502 58.028717 1.123 58.065128 0.555 59.036552 1.674 63.022964 0.52 65.038559 3.594 67.041611 1.006 67.054161 7.013 68.049416 9.955 69.033447 0.722 69.057236 0.415 70.065048 2.162 72.044327 0.919 73.028358 1.269 73.052162 0.595 74.059898 1.104 76.030708 0.773 77.038528 33.889 78.033745 0.447 78.046356 0.767 79.041603 0.47 79.054115 26.718 80.049408 3.411 81.033379 1.388 81.057228 5.935 81.06974 6.214 82.028687 6.039 82.064957 10.04 83.049019 3.797 84.044357 0.551 84.080673 8.212 86.059982 0.876 91.054138 9.307 93.069778 4.204 94.065002 9.085 95.049088 38.278999 95.072876 4.008 96.044312 16.097 96.080681 1.937 97.052155 55.841 97.055054 0.767 97.064651 0.898 98.059921 19.444 98.096405 1.205 99.06778 0.803 102.046349 3.253 103.050163 0.424 103.054146 88.211998 103.057564 0.914 103.061577 1.084 105.044678 6.098 106.065063 1.215 107.048973 1.331 107.072861 1.403 108.080696 4.502 109.088562 0.716 110.059914 8.611 110.096321 19.5 114.054932 0.682 115.062721 0.758 120.080681 7.88 121.064629 37.549 122.096336 66.957001 122.098541 1.011 122.101524 0.733 123.06778 1.433 126.091187 0.456 138.078979 0.892 138.0849 0.486 138.091248 100.0 138.093887 1.287 138.09613 0.938 138.101532 0.883 138.104034 0.825 140.106827 18.104 149.714905 1.634 149.717316 1.448 152.106857 8.255 154.086334 1.367 156.101837 67.385002 164.143494 0.952 173.519775 1.034 173.52211 1.06 173.524384 1.172 173.526627 0.426 173.531891 0.722 173.53479 0.795 192.138336 17.290001 210.137131 0.488 210.148972 65.838997 288.159973 15.944 304.154724 18.195 358.201263 38.382 END IONS BEGIN IONS TITLE=CCMSLIB00010140355 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140355 SCANS=10631 42.03376 5.265 44.049404 10.3 53.038429 2.382 55.054073 67.343002 55.058666 1.315 67.054008 3.635 68.049202 1.653 70.06488 2.442 74.059807 1.456 77.038368 1.51 79.05397 35.113998 81.033257 2.133 81.057068 2.531 81.069618 9.554 82.064842 15.437 83.048828 2.451 84.080482 4.07 91.053993 11.497 93.069672 6.463 94.064842 13.968 95.048904 5.826 95.07283 1.508 96.044174 5.041 96.080627 2.978 97.052032 8.557 97.064545 1.381 98.059792 29.895 103.054008 100.0 103.061577 1.666 107.048828 2.047 107.072807 1.955 108.080658 3.691 110.059746 6.051 110.096176 19.886999 120.080551 7.15 121.064575 57.730999 122.096199 40.898998 138.078979 1.372 138.091171 90.523003 138.101532 1.358 138.104034 1.268 140.106796 27.834999 152.106766 12.693 154.086334 2.102 156.101761 39.84 164.143494 1.464 173.519775 1.59 173.52211 1.63 173.531891 1.11 173.53479 1.222 192.138336 26.583 210.148956 70.413002 288.159973 24.514 304.154724 27.975 358.201263 59.012001 END IONS BEGIN IONS TITLE=CCMSLIB00010140356 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140356 SCANS=10632 42.03376 5.265 44.049397 10.3 53.038429 2.382 55.054077 67.343002 55.058666 1.315 67.054008 3.635 68.049202 1.653 70.06488 2.442 74.059807 1.456 77.038368 1.51 79.053978 35.113998 81.033257 2.133 81.057068 2.531 81.069641 9.554 82.064857 15.437 83.048828 2.451 84.080482 4.07 91.053993 11.497 93.069679 6.463 94.064865 13.968 95.048904 5.826 95.07283 1.508 96.044174 5.041 96.080627 2.978 97.052032 8.557 97.064545 1.381 98.059814 29.895 103.054016 100.0 103.061577 1.666 107.048897 2.047 107.072807 1.955 108.080658 3.691 110.059784 6.051 110.096214 19.886999 120.080627 7.15 121.064621 40.962002 122.096245 22.08 138.091232 35.681999 140.106903 7.475 152.106689 1.527 154.086823 1.741 156.101868 11.645 173.522171 1.393 192.139114 1.44 210.148239 1.279 END IONS BEGIN IONS TITLE=CCMSLIB00010140357 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140357 SCANS=10633 44.049381 4.899 55.054028 19.184999 79.053902 5.324 81.069542 3.42 82.064804 6.071 84.080482 1.526 93.069641 1.472 94.064758 4.304 98.0597 13.933 103.053932 8.774 107.048729 1.527 110.059586 1.771 110.096085 9.754 120.080437 4.777 121.064507 63.773998 122.096138 45.181 138.09108 100.0 138.101532 1.5 140.10675 30.749001 152.10672 14.021 154.085922 2.322 156.101685 44.011002 164.143494 1.617 173.519775 1.756 173.531891 1.226 192.138275 29.365 210.148911 73.513 288.160065 21.872999 304.154785 15.577 358.20166 14.333 END IONS BEGIN IONS TITLE=CCMSLIB00010140358 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140358 SCANS=10634 44.049534 1.948 55.054245 4.767 98.059906 3.208 110.096291 2.344 121.064667 25.318001 122.096329 15.569 138.078979 1.948 138.091263 77.393997 138.104034 1.801 140.106857 15.06 152.106949 5.615 156.101898 22.823999 173.522049 2.315 173.53479 1.735 192.138367 27.603001 210.149033 100.0 288.159912 34.814999 304.154724 39.73 358.201172 83.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010140359 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140359 SCANS=10635 42.03376 5.265 44.0494 10.3 53.038429 2.382 55.054085 67.343002 55.058666 1.315 67.054008 3.635 68.049202 1.653 70.06488 2.442 74.059807 1.456 77.038368 1.51 79.053986 35.113998 81.033257 2.133 81.057068 2.531 81.069656 9.554 82.064873 15.437 83.048828 2.451 84.080482 4.07 91.054008 11.497 93.069664 6.463 94.064896 13.968 95.048897 5.826 95.07283 1.508 96.044174 5.041 96.080627 2.978 97.052002 8.557 97.064545 1.381 98.059822 29.895 103.054031 100.0 103.061256 1.666 107.048897 2.047 107.072807 1.955 108.080658 3.691 110.059784 6.051 110.096214 19.886999 120.080597 7.15 121.064636 40.962002 122.096252 22.08 138.091248 35.681999 140.106964 7.475 152.106689 1.527 154.086823 1.741 156.101852 11.645 173.522171 1.393 192.139114 1.44 210.148239 1.279 END IONS BEGIN IONS TITLE=CCMSLIB00010140360 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140360 SCANS=10636 44.049362 4.899 55.05402 19.184999 79.053848 5.324 81.069527 3.42 82.064766 6.071 84.080482 1.526 93.069641 1.472 94.064758 4.304 98.059662 13.933 103.053947 8.774 107.048729 1.527 110.059586 1.771 110.096054 9.754 120.080452 4.777 121.064484 63.773998 122.096123 45.181 138.091049 100.0 138.101532 1.5 140.106735 30.749001 152.106689 14.021 154.085922 2.322 156.101639 44.011002 164.143494 1.617 173.519775 1.756 192.138214 29.365 210.148865 73.513 288.159973 21.872999 304.154785 15.577 358.201599 14.333 END IONS BEGIN IONS TITLE=CCMSLIB00010140361 PEPMASS=358.201 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=MCE-DRUG NAME=cimetropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=QVVOZYKELHAIPX-MWGADRMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140361 SCANS=10637 44.049534 1.948 55.054245 4.767 98.059906 3.208 110.096291 2.344 121.064713 25.318001 122.096359 15.569 138.078979 1.948 138.091293 77.393997 138.104034 1.801 140.106903 15.06 152.106903 5.615 156.101883 22.823999 173.53479 1.735 192.138382 27.603001 210.149002 100.0 288.159821 34.814999 304.154663 39.73 358.20108 83.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010140365 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140365 SCANS=10641 41.026039 0.491 41.038662 0.507 42.033894 2.415 43.029129 0.641 43.04171 0.893 44.049541 6.173 44.979404 11.029 45.03355 0.307 46.995029 0.498 54.033848 0.962 55.017879 0.295 55.041683 0.233 56.049507 1.8 57.987186 0.41 58.028782 0.596 58.994968 1.811 59.036575 1.167 60.044277 1.272 61.010651 1.789 65.038582 0.214 66.033813 2.903 67.041611 2.965 68.049423 9.155 68.979378 0.379 69.044693 2.18 70.994995 0.327 71.990211 7.924 72.998108 0.356 73.010628 0.311 73.028389 0.507 74.005852 66.416 74.008316 0.783 74.989861 0.405 75.013702 0.987 78.033829 0.245 80.049377 1.2 81.044724 0.358 81.05722 2.015 82.028786 0.268 82.052513 2.605 82.065155 0.613 83.060387 0.711 84.044342 0.627 85.010628 1.479 86.005829 1.069 88.0215 4.312 89.016754 0.709 94.052528 0.57 95.060356 0.582 98.005836 3.171 99.007637 0.313 104.016327 1.709 105.024277 1.036 106.052528 0.515 106.086166 0.742 110.005928 0.64 110.059944 1.516 111.013664 0.495 112.021484 4.105 112.039276 3.4 114.037117 2.038 114.054893 1.503 115.027634 0.592 115.032417 100.0 115.035133 1.228 115.037254 1.051 116.016525 1.228 122.00589 0.836 122.047409 5.81 123.001114 0.557 123.055252 5.835 124.021484 0.347 124.03936 0.246 124.992943 0.365 125.016693 0.97 127.032417 0.342 132.011505 0.27 137.016739 1.021 137.070953 4.32 138.078751 6.472 139.032486 2.4 140.016464 0.303 141.977997 0.545 142.032135 1.873 144.011475 1.385 149.703613 0.337 149.710938 0.553 149.713745 0.993 149.716415 1.467 149.719315 0.552 149.722931 0.634 149.726303 0.378 151.032455 0.327 153.011658 0.454 154.032303 0.518 154.049973 0.245 155.003494 1.359 156.011398 1.822 156.035156 0.733 157.042801 1.031 161.027802 0.319 161.030014 0.706 161.037994 99.345001 161.045731 0.6 161.068787 0.485 163.032578 0.507 168.01152 2.068 168.989014 6.372 171.004471 0.347 171.058914 4.508 173.517395 0.61 173.522751 1.036 173.525726 0.884 173.528336 0.816 178.043427 0.635 183.022614 0.652 186.999557 1.228 190.043457 1.129 192.059113 0.925 196.983902 0.388 197.038071 0.437 198.022064 0.807 198.999603 0.798 200.037933 1.199 204.059036 0.239 214.99469 3.946 215.048996 17.291 216.002319 0.483 226.017212 2.302 236.031387 0.707 244.028046 3.884 247.038651 1.39 282.037048 3.795 284.053589 0.583 310.032104 0.742 328.042755 5.192 END IONS BEGIN IONS TITLE=CCMSLIB00010140366 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140366 SCANS=10642 58.994801 1.191 60.044197 1.599 68.049248 1.444 74.005684 3.522 80.049202 0.853 81.056961 0.611 82.065285 0.65 85.010658 0.734 86.005692 0.656 88.021454 2.131 98.005615 1.042 104.016289 2.148 106.086166 0.932 110.006111 0.638 110.059944 1.905 112.021416 4.539 112.039261 2.416 114.037102 2.561 114.054886 1.889 115.032341 40.478001 116.016525 1.544 122.005936 1.05 122.047432 3.062 123.055275 2.266 137.016586 1.003 137.070969 5.429 138.078751 7.934 139.032501 3.016 142.032135 1.868 144.01152 1.741 149.722931 0.797 154.032303 0.651 155.003479 0.971 156.011597 1.594 156.035202 0.92 157.042801 1.296 161.038025 100.0 161.068787 0.609 163.032578 0.638 168.011627 1.801 168.989166 5.594 171.05899 5.665 173.517395 0.767 173.523468 1.26 173.525681 1.091 173.528336 1.025 183.022614 0.819 186.999725 1.039 198.999603 1.003 200.037933 1.507 214.994949 4.64 215.049011 21.729 226.017715 1.273 244.028076 4.881 247.038651 1.747 282.037415 4.59 284.053589 0.732 310.032104 0.932 328.042816 6.524 END IONS BEGIN IONS TITLE=CCMSLIB00010140367 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140367 SCANS=10643 58.994801 2.941 60.044197 3.95 68.049248 3.567 74.005684 8.701 80.049202 2.107 81.056961 1.51 82.065285 1.606 85.010658 1.813 86.005692 1.62 88.021454 5.264 98.005615 2.574 104.016289 5.307 110.006111 1.577 110.059944 4.707 112.021416 11.213 112.039261 5.969 114.037102 6.327 115.032349 100.0 116.016525 3.814 122.005936 2.594 122.047432 7.564 123.055275 5.597 137.016586 2.478 137.070969 13.412 138.078751 19.6 139.032501 7.452 142.032135 4.614 144.01152 4.3 154.032303 1.609 155.003479 2.398 156.011597 3.937 156.035202 2.273 157.042801 3.202 161.038086 59.316002 163.032578 1.575 168.011627 4.448 168.989166 13.82 171.05896 13.995 173.52356 3.03 183.022614 2.024 186.999725 2.567 198.999603 2.477 214.994934 3.815 215.048569 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010140368 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140368 SCANS=10644 106.086243 0.989 114.055016 0.864 161.038101 100.0 171.060043 0.722 173.517395 0.813 173.523376 1.337 200.038162 1.29 214.995071 1.869 215.049042 20.299999 244.028015 4.018 247.038513 1.323 282.036987 3.583 328.042633 6.921 END IONS BEGIN IONS TITLE=CCMSLIB00010140369 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140369 SCANS=10645 106.086082 0.82 114.054832 1.889 115.032204 1.237 149.722931 0.797 161.037949 100.0 161.068787 0.609 171.058762 2.057 173.525681 1.091 173.528336 1.025 200.03775 1.507 214.994919 4.64 215.048996 21.729 226.017715 1.273 244.028137 4.881 247.038757 1.747 282.03775 4.59 284.053589 0.732 310.032104 0.932 328.043091 4.186 END IONS BEGIN IONS TITLE=CCMSLIB00010140370 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140370 SCANS=10646 58.994801 2.941 60.044197 3.95 68.049248 3.567 74.005684 8.701 80.049202 2.107 81.056961 1.51 82.065285 1.606 85.010658 1.813 86.005692 1.62 88.021454 5.264 98.005615 2.574 104.016342 5.307 110.006111 1.577 110.059944 4.707 112.021446 11.213 112.039261 5.969 114.037094 6.327 115.032364 100.0 116.016525 3.814 122.005936 2.594 122.047432 7.564 123.055275 5.597 137.016586 2.478 137.070953 13.412 138.078796 19.6 139.032516 7.452 142.032227 4.614 144.01152 4.3 154.032303 1.609 155.003479 2.398 156.011597 3.937 156.035202 2.273 157.042801 3.202 161.038116 59.316002 163.032578 1.575 168.011627 4.448 168.989243 13.82 171.059021 13.995 173.524185 3.03 183.022614 2.024 186.999725 2.567 198.999603 2.477 214.994934 3.815 215.048569 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010140371 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140371 SCANS=10647 106.086243 0.989 114.055016 0.864 161.038132 100.0 171.060043 0.722 173.517395 0.813 200.038162 1.29 214.995071 1.869 215.049026 20.299999 244.028 4.018 247.038513 1.323 282.036987 3.583 328.042389 6.921 END IONS BEGIN IONS TITLE=CCMSLIB00010140372 PEPMASS=520.074 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=MCE-DRUG NAME=Cefminox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 INCHI=InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 INCHIAUX=JSDXOWVAHXDYCU-VXSYNFHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140372 SCANS=10648 106.086082 0.82 114.054802 1.889 115.032204 1.237 149.722931 0.797 161.037949 100.0 161.068787 0.609 171.05867 2.057 173.528336 1.025 200.03775 1.507 214.995056 4.64 215.048981 21.729 226.017715 1.273 244.028076 4.881 247.038757 1.747 282.037811 4.59 284.053589 0.732 310.032104 0.932 328.043304 4.186 END IONS BEGIN IONS TITLE=CCMSLIB00010140378 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140378 SCANS=10654 46.232422 0.378 46.234333 0.343 49.342144 0.5 49.34457 0.503 51.345951 0.559 54.046352 0.13 57.987148 0.347 58.99493 0.321 64.030693 0.195 65.03849 0.48 67.054092 0.59 74.005768 2.86 79.054085 0.964 80.049347 0.405 81.057167 0.321 81.069748 0.437 86.005737 0.856 91.041557 1.09 91.054153 0.175 92.049408 0.479 93.057243 0.508 99.013626 0.159 101.016701 0.302 104.049568 0.153 105.044632 0.519 107.060234 0.313 108.068047 1.596 109.052155 0.261 109.075928 0.318 110.059952 0.524 118.052452 0.946 119.060257 6.471 123.013695 0.126 125.016731 0.167 126.01194 0.154 128.061951 0.187 129.044617 0.723 130.06488 0.158 131.060333 0.457 132.0681 0.775 133.063309 0.166 133.076065 0.591 134.071274 0.156 136.021454 0.455 143.06105 0.276 143.0728 0.877 144.080688 0.255 145.07605 0.745 146.005783 0.278 146.071167 1.102 148.008972 0.142 149.707413 0.245 149.71051 0.286 149.713684 0.716 149.715851 1.151 149.719635 0.488 149.722672 0.329 149.725098 0.128 150.024658 0.129 150.036758 0.311 150.04744 0.173 151.032379 0.719 154.064941 0.333 155.060089 0.328 155.072678 0.557 156.067978 0.248 156.08075 0.276 157.07579 0.462 158.071213 0.415 158.083786 0.159 159.078796 0.3 159.091721 0.458 162.03685 0.728 163.032349 1.013 163.045807 0.258 164.040131 0.687 164.052963 0.582 165.035507 0.341 165.04805 1.419 167.072754 0.165 168.080719 0.251 169.076004 0.246 170.096451 3.008 171.091248 0.615 171.104385 2.79 172.099091 0.337 172.112442 0.85 173.016876 1.019 173.107285 1.284 173.517471 0.321 173.522644 0.49 173.524704 0.539 173.528229 0.403 173.531204 0.342 174.024689 0.455 175.03241 0.546 176.027634 0.187 176.082001 0.415 177.035538 1.204 178.043137 0.358 178.068253 0.569 181.075653 0.138 185.107285 2.616 190.043304 13.886 191.027344 0.905 191.051056 100.0 191.054825 0.384 191.059143 0.276 191.083389 0.818 191.091751 0.847 192.058884 20.041 195.09166 0.531 196.085693 0.237 197.107147 1.326 201.048019 0.236 204.058929 4.57 205.066727 0.384 215.051285 1.812 216.05896 1.809 217.067261 0.328 225.047607 0.258 228.059067 4.76 229.066849 2.621 230.074677 4.684 238.133759 2.097 240.059036 0.417 241.066727 0.872 242.074554 6.499 243.082458 1.119 244.052841 0.232 244.089951 0.667 254.074554 0.856 255.082382 1.258 256.090149 11.002 268.090149 5.267 270.088745 0.195 270.091858 0.141 270.105865 37.214001 270.11969 0.125 270.123169 0.261 270.173553 0.326 271.113586 1.146 298.10083 3.359 316.111389 2.061 416.09906 19.083 444.094086 25.360001 462.104919 18.806 END IONS BEGIN IONS TITLE=CCMSLIB00010140379 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140379 SCANS=10655 46.231827 0.378 46.234333 0.343 49.342144 0.5 49.344902 0.503 51.345951 0.559 67.054047 0.59 74.00576 2.86 79.054062 0.964 81.069771 0.437 86.005699 0.856 93.057259 0.508 101.016693 0.302 105.044716 0.322 107.060234 0.313 108.068039 1.596 109.075928 0.318 110.060043 0.524 119.060234 6.471 131.060562 0.449 132.0681 0.775 133.076111 0.591 136.021515 0.455 143.06105 0.276 143.072815 0.877 144.080795 0.255 145.076126 0.745 146.071167 1.092 150.036728 0.311 151.032425 0.719 155.060013 0.328 155.072128 0.285 156.067978 0.248 156.08078 0.276 157.075729 0.462 158.071365 0.415 159.078796 0.3 159.091721 0.458 162.036774 0.728 163.032288 1.013 163.045807 0.258 164.039856 0.256 164.05304 0.582 165.04808 1.419 168.080505 0.251 169.075836 0.246 170.096481 3.008 171.090942 0.615 171.104462 2.79 172.098953 0.337 172.112579 0.85 173.107285 1.284 173.517471 0.321 173.525543 0.539 173.528229 0.403 173.531204 0.342 175.032455 0.546 176.082001 0.415 177.035553 1.204 178.04303 0.358 178.068253 0.569 185.107285 2.616 190.043335 13.886 191.051056 100.0 191.083389 0.818 191.091751 0.847 192.058868 20.041 195.091812 0.531 196.085693 0.237 197.107101 1.326 201.048019 0.236 204.058945 4.57 205.066589 0.384 215.051361 1.812 216.05896 1.809 217.067459 0.328 225.047607 0.258 228.059097 4.76 229.066849 2.621 230.074692 4.684 238.133743 2.097 240.059036 0.417 241.066757 0.872 242.074554 6.499 243.082489 1.119 244.052841 0.232 244.08992 0.667 254.074341 0.856 255.082382 1.258 256.090149 11.002 268.090118 5.267 270.105927 37.214001 270.173553 0.326 271.113403 1.146 298.10083 3.359 316.111389 2.061 416.099121 19.083 444.094238 25.360001 462.104919 18.806 END IONS BEGIN IONS TITLE=CCMSLIB00010140380 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140380 SCANS=10656 67.054047 0.59 74.00576 2.86 79.054062 0.964 81.069771 0.437 86.005699 0.856 93.057259 0.508 101.016693 0.302 105.044716 0.322 107.060234 0.313 108.068039 1.596 109.075928 0.318 110.060043 0.524 119.060234 6.471 131.060562 0.449 132.0681 0.775 133.076111 0.591 136.021515 0.455 143.06105 0.276 143.072815 0.877 144.080795 0.255 145.076126 0.745 146.071167 1.092 150.036728 0.311 151.032425 0.719 155.060013 0.328 155.072128 0.285 156.067978 0.248 156.08078 0.276 157.075729 0.462 158.071365 0.415 159.078796 0.3 159.091721 0.458 162.036774 0.728 163.032288 1.013 163.045807 0.258 164.039856 0.256 164.05304 0.582 165.04808 1.419 168.080505 0.251 169.075836 0.246 170.096481 3.008 171.090942 0.615 171.104462 2.79 172.098953 0.337 172.112579 0.85 173.107285 1.284 173.524673 0.539 173.528229 0.403 175.032455 0.546 176.082001 0.415 177.035553 1.204 178.04303 0.358 178.068253 0.569 185.107285 2.616 190.043335 13.886 191.051041 100.0 191.083389 0.818 191.091751 0.847 192.058853 20.041 195.091812 0.531 196.085693 0.237 197.107101 1.326 201.048019 0.236 204.058945 4.57 205.066589 0.384 215.051361 1.812 216.05896 1.809 217.067459 0.328 225.047607 0.258 228.059097 4.76 229.066849 2.621 230.074692 4.684 238.133743 2.097 240.059036 0.417 241.066757 0.872 242.074554 6.499 243.082489 1.119 244.052841 0.232 244.08992 0.667 254.074341 0.856 255.082382 1.258 256.090149 11.002 268.090118 5.267 270.105896 37.214001 270.173553 0.326 271.113281 1.146 416.098206 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010140381 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140381 SCANS=10657 46.231827 1.491 46.234333 1.351 49.342144 1.972 49.345081 1.703 173.517471 1.266 173.531204 1.347 191.051086 11.285 192.058899 7.519 270.105957 95.532997 271.113708 1.572 298.100922 13.245 316.111359 8.125 416.099152 75.249001 444.094025 100.0 462.104156 19.497999 END IONS BEGIN IONS TITLE=CCMSLIB00010140382 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140382 SCANS=10658 49.344746 2.677 51.345951 2.973 173.526535 2.554 270.10553 7.11 298.100586 6.05 316.111481 5.185 416.099274 10.296 444.094604 85.560997 462.105133 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140383 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140383 SCANS=10659 67.054047 0.59 74.00576 2.86 79.054062 0.964 81.069771 0.437 86.005699 0.856 93.057259 0.508 101.016693 0.302 105.044716 0.322 107.060234 0.313 108.068039 1.596 109.075928 0.318 110.060043 0.524 119.060249 6.471 131.060562 0.449 132.0681 0.775 133.076111 0.591 136.021515 0.455 143.06105 0.276 143.072815 0.877 144.080795 0.255 145.076126 0.745 146.071167 1.092 150.036728 0.311 151.032425 0.719 155.060013 0.328 155.072128 0.285 156.067978 0.248 156.08078 0.276 157.075729 0.462 158.071365 0.415 159.078796 0.3 159.091721 0.458 162.036774 0.728 163.032288 1.013 163.045807 0.258 164.039856 0.256 164.05304 0.582 165.04808 1.419 168.080505 0.251 169.075836 0.246 170.096481 3.008 171.090942 0.615 171.104462 2.79 172.098953 0.337 172.112579 0.85 173.107285 1.284 173.528229 0.403 175.032455 0.546 176.082001 0.415 177.035553 1.204 178.04303 0.358 178.068253 0.569 185.107285 2.616 190.043335 13.886 191.051041 100.0 191.083389 0.818 191.091751 0.847 192.058853 20.041 195.091812 0.531 196.085693 0.237 197.107101 1.326 201.048019 0.236 204.058945 4.57 205.066589 0.384 215.051361 1.812 216.05896 1.809 217.067459 0.328 225.047607 0.258 228.059097 4.76 229.066849 2.621 230.074661 4.684 238.133743 2.097 240.059036 0.417 241.066757 0.872 242.074524 6.499 243.082489 1.119 244.052841 0.232 244.08992 0.667 254.074341 0.856 255.082382 1.258 256.090149 11.002 268.090118 5.267 270.105865 37.214001 270.173553 0.326 271.113281 1.146 416.098206 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010140384 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140384 SCANS=10660 46.231827 1.491 46.234333 1.351 49.342144 1.972 49.345081 1.703 173.517471 1.266 191.051086 11.285 192.058899 7.519 270.105957 95.532997 271.113708 1.572 298.100922 13.245 316.111359 8.125 416.099091 75.249001 444.093964 100.0 462.104156 19.497999 END IONS BEGIN IONS TITLE=CCMSLIB00010140385 PEPMASS=462.105 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=MCE-DRUG NAME=MK-5108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- INCHIAUX=LCVIRAZGMYMNNT-VVONHTQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140385 SCANS=10661 49.344746 2.677 51.345951 2.973 173.526993 2.006 270.10553 7.11 298.100586 6.05 316.111481 5.185 416.099274 10.296 444.094604 85.560997 462.105133 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140386 PEPMASS=513.202 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=MCE-DRUG NAME=Taladegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140386 SCANS=10662 40.754078 0.1 41.026031 0.266 42.033867 1.635 47.752335 0.104 51.00407 0.427 51.022942 0.235 52.018158 0.867 53.026005 0.241 53.038559 0.534 54.033806 3.099 55.04163 1.523 55.05423 1.466 56.049454 2.753 57.023701 0.211 57.044716 0.448 59.527332 0.221 63.022839 4.813 65.038528 0.428 66.03376 13.212 67.029053 0.131 67.041557 1.323 67.054146 2.999 68.036804 0.164 68.049385 0.677 68.994553 2.244 69.044655 2.191 73.039185 0.155 75.003967 1.412 75.022842 0.361 76.018059 0.126 77.038445 0.148 78.03376 0.218 79.029015 0.487 80.049339 0.455 81.04464 4.884 82.052475 5.97 82.065063 0.499 83.02903 0.196 83.060295 5.183 87.022919 0.122 88.018021 0.163 89.038475 4.408 90.999023 0.11 92.049393 0.509 92.994568 0.321 93.013458 0.415 93.044678 1.321 94.021225 0.228 94.039886 0.321 94.052574 0.095 95.048592 0.28 95.060318 1.057 96.044373 0.132 97.039581 0.269 98.047432 0.193 98.071129 0.089 99.003952 0.43 102.033714 0.699 103.041527 0.315 103.054131 0.185 104.049294 0.493 105.044769 0.146 107.060287 0.248 108.055542 1.176 109.075951 0.407 110.059944 0.196 110.071198 14.618 111.023994 0.867 113.000801 0.725 113.019661 1.766 113.038498 0.252 114.033737 0.989 115.041611 0.402 115.054146 0.541 116.049416 5.437 116.994637 0.108 117.057243 0.655 119.049141 0.216 119.06028 0.654 120.044319 1.941 120.055557 0.227 121.063347 0.297 123.004005 0.288 127.041519 0.193 127.054115 0.316 128.03688 0.123 128.049377 2.622 128.061859 0.158 129.044632 11.023 129.057144 0.168 130.039856 2.636 130.052505 0.139 130.064957 0.214 131.030212 2.176 131.060303 0.846 132.044357 0.5 133.025864 0.337 134.059982 0.427 134.071228 0.099 136.050552 0.208 136.086884 0.454 137.000778 0.11 137.038467 0.174 138.033768 0.467 139.041702 0.129 140.049408 1.134 141.014572 0.1 141.025833 4.262 141.044632 2.193 141.057205 0.198 142.05249 1.608 142.065125 0.26 143.010269 4.736 143.060287 0.825 144.068115 0.104 145.064682 0.736 146.059967 0.773 146.071365 0.135 147.055206 0.815 149.703842 0.147 149.709808 0.21 149.712601 0.288 149.716003 0.535 149.71843 0.35 149.720398 0.184 149.726715 0.167 152.049393 0.111 153.044632 0.473 153.057175 0.13 154.052444 0.393 154.064972 0.602 155.060257 6.439 156.05542 0.484 156.068069 0.305 157.052032 0.274 157.075943 0.37 158.071136 0.28 159.055191 0.614 161.020813 0.72 163.008316 0.37 163.016449 46.791 163.024384 0.306 163.054047 0.099 164.049408 0.648 165.044662 0.647 165.057373 0.189 166.052536 0.373 166.065094 0.253 167.060364 1.012 167.07312 0.672 168.025299 0.105 168.056 0.127 168.068176 0.995 168.080597 0.142 169.063568 0.621 169.076035 0.696 170.060135 0.131 170.071304 1.223 170.083923 0.235 171.055313 0.228 173.070984 0.11 173.522263 0.416 173.524841 0.458 173.527039 0.153 173.528687 0.255 179.060471 0.269 180.055634 0.664 180.068161 0.12 181.063431 0.999 181.076065 0.574 182.041489 0.767 182.07132 7.334 182.083801 0.197 183.055267 0.118 183.079178 1.89 183.091858 0.185 184.087006 1.088 185.070892 0.261 190.065079 0.139 190.998398 0.149 191.00116 0.345 191.003174 0.191 191.011429 48.883999 191.016525 0.105 191.01947 0.265 191.021576 0.314 191.060379 0.409 191.072906 0.184 192.055557 0.535 192.068176 1.013 193.063431 1.44 193.076019 0.536 194.058838 0.11 194.071289 6.33 194.084015 0.107 195.066528 0.412 195.079102 0.371 195.091919 0.339 196.074448 0.351 196.086975 1.447 197.082001 0.406 202.047302 0.406 204.043198 0.841 206.05867 0.134 206.071259 0.682 207.066559 1.267 207.079117 0.247 208.074295 3.167 208.086914 0.853 209.070465 0.107 209.082153 15.829 209.087982 0.134 209.094467 0.417 210.066071 0.218 210.089996 2.538 210.102524 0.838 211.097885 2.004 219.079224 0.228 220.087021 1.171 221.069778 0.122 221.082321 2.256 221.094788 0.183 222.077408 0.387 222.090073 0.598 223.085205 0.815 223.097748 0.437 226.108795 0.45 231.066467 0.097 233.082367 0.475 234.077393 0.2 234.089615 0.098 235.097916 0.953 236.093079 0.561 236.095596 0.29 236.105637 1.171 237.101074 0.247 237.11348 4.002 238.052002 0.336 238.065536 0.275 238.088486 0.972 238.094543 0.543 238.097458 0.596 238.101227 0.105 238.108749 100.0 238.120026 0.327 238.122925 0.595 238.127029 0.239 238.131104 0.201 238.164932 0.408 244.086761 0.13 245.082367 0.124 247.097702 0.433 248.093048 0.569 248.118103 0.819 249.10083 0.384 249.11351 0.109 250.108887 1.164 252.124893 0.42 260.069336 1.153 262.108337 0.256 263.116364 0.199 263.129059 0.177 264.107819 0.242 264.110962 0.25 264.124268 45.41 264.137451 0.265 264.140961 0.276 264.145355 0.106 265.144745 0.111 275.128998 0.276 288.100647 7.767 290.141663 0.219 292.11731 0.234 292.136108 0.435 292.140228 0.312 292.155731 74.236 292.170746 0.388 292.174988 0.438 292.180603 0.195 292.232574 0.378 513.200684 10.471 END IONS BEGIN IONS TITLE=CCMSLIB00010140387 PEPMASS=513.202 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=MCE-DRUG NAME=Taladegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140387 SCANS=10663 55.054207 0.627 56.049419 0.644 57.023701 0.402 65.038582 0.613 66.033745 3.588 67.054138 5.71 69.044716 0.81 81.044731 1.005 82.052452 1.16 82.065071 0.951 83.060287 2.378 93.044884 0.453 95.060394 1.314 110.071259 13.367 116.049515 0.627 129.0448 3.722 136.086853 0.408 143.060135 0.497 155.060379 2.099 156.055374 0.922 163.016388 1.081 167.073532 0.828 168.067917 0.725 170.071915 0.662 173.526352 0.748 173.529251 0.486 181.076248 0.595 182.041489 1.461 182.071487 3.836 183.07933 1.002 184.087265 1.445 191.011566 48.386002 194.071579 3.703 195.092178 0.645 196.087326 1.23 197.081818 0.576 202.047302 0.773 204.043381 1.361 207.067078 0.463 208.074753 0.712 209.082413 14.161 210.090149 2.745 211.098129 3.817 220.087448 0.624 221.082626 4.296 222.090225 1.139 223.085312 0.653 226.108948 0.857 233.082672 0.548 235.098434 0.711 236.095596 0.552 237.113525 3.065 238.052002 0.64 238.065536 0.524 238.088135 1.85 238.108917 100.0 238.164932 0.777 248.118073 1.56 249.101013 0.403 250.1091 2.217 252.124893 0.799 260.069366 2.195 264.12439 31.867001 275.128967 0.526 288.100769 9.813 290.141663 0.416 292.11731 0.445 292.155853 87.791 292.232574 0.721 513.200684 19.938999 END IONS BEGIN IONS TITLE=CCMSLIB00010140388 PEPMASS=513.202 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=MCE-DRUG NAME=Taladegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140388 SCANS=10664 55.054207 0.627 56.049419 0.644 65.038582 0.613 66.033745 3.588 67.054138 5.71 69.044716 0.81 81.044731 1.005 82.052452 1.16 82.065063 0.951 83.060287 2.378 93.044884 0.453 95.060394 1.314 110.071259 13.367 116.049515 0.627 129.044785 3.722 136.086853 0.408 143.060135 0.497 155.060379 2.099 156.055374 0.922 163.016388 1.081 167.073532 0.828 168.067917 0.725 170.071915 0.662 173.526703 0.72 181.076248 0.595 182.041489 1.461 182.071548 3.836 183.07933 1.002 184.087265 1.445 191.011627 48.386002 194.071579 3.703 195.092178 0.645 196.087326 1.23 197.081818 0.576 202.047363 0.773 204.043365 1.361 207.067078 0.463 208.074753 0.712 209.082428 14.161 210.090149 2.745 211.098206 3.817 220.087448 0.624 221.082611 4.296 222.090225 1.139 223.085312 0.653 226.108582 0.857 233.082672 0.548 235.098434 0.711 236.095596 0.552 237.113571 3.065 238.052002 0.64 238.065536 0.524 238.088135 1.85 238.109039 100.0 238.164902 0.585 248.11824 1.56 249.101013 0.403 250.109055 2.217 252.124725 0.387 260.069763 0.821 264.124573 29.233999 288.101227 1.69 292.11731 0.445 292.156311 17.599001 END IONS BEGIN IONS TITLE=CCMSLIB00010140389 PEPMASS=513.202 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=MCE-DRUG NAME=Taladegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140389 SCANS=10665 57.023701 2.017 173.529251 2.438 292.15509 7.474 513.200806 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140390 PEPMASS=513.202 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=MCE-DRUG NAME=Taladegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140390 SCANS=10666 67.054146 2.086 82.065079 0.412 110.071251 1.807 129.044922 0.407 173.526001 0.756 182.070908 0.368 191.011475 29.528999 194.071579 0.428 202.047241 0.707 204.043427 0.483 209.082336 2.828 211.097931 1.318 221.082748 0.831 226.10936 0.76 237.11322 0.49 238.10878 100.0 238.164948 0.785 248.117645 0.589 250.109299 0.551 252.124985 0.807 260.069214 2.218 264.124237 32.194 275.128967 0.531 288.100708 9.914 290.141663 0.421 292.155762 88.691002 292.232574 0.728 513.200195 4.925 END IONS BEGIN IONS TITLE=CCMSLIB00010140397 PEPMASS=247.144 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=MCE-DRUG NAME=Nefiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1 INCHI=InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) INCHIAUX=NGHTXZCKLWZPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140397 SCANS=10673 41.026047 0.074 41.038624 10.691 42.010223 0.04 42.033875 2.277 43.041729 0.03 43.054256 1.539 43.983765 0.043 44.049515 0.079 44.979397 0.044 45.987202 0.328 46.995014 0.822 53.002186 0.047 53.038589 0.144 54.010014 0.047 54.033813 0.058 55.017838 0.065 55.934368 0.418 60.986439 0.671 61.010571 0.269 62.018398 0.496 63.006477 0.031 63.989868 0.054 63.9977 0.034 68.049362 2.659 69.030609 0.04 69.033386 23.816 69.036125 0.235 69.040016 0.166 69.042084 0.09 70.062164 0.08 70.065002 36.429001 70.06813 0.61 70.071815 0.493 70.076538 0.125 78.996971 0.413 79.021149 0.107 80.049347 0.298 80.992607 0.096 87.90638 0.107 90.903152 4.202 90.905739 0.035 97.007538 0.163 98.045403 0.053 98.04982 0.124 98.051918 0.04 98.0541 0.156 98.05616 0.595 98.059891 100.0 98.062958 1.307 98.066322 0.766 98.069115 0.11 98.07151 0.793 98.074493 0.517 98.079025 0.219 98.083221 0.127 99.003181 0.138 105.917 0.039 108.913719 0.104 117.917007 0.05 125.001106 0.078 125.972504 0.195 126.032669 0.287 126.054726 63.047001 126.063469 1.114 126.071587 0.538 126.076431 0.472 126.082954 0.208 126.08889 0.089 126.094254 0.069 134.09639 0.118 140.996017 0.522 143.011612 0.177 143.983093 0.763 149.71579 0.114 149.718307 0.04 153.8936 1.413 153.967407 0.035 159.006577 2.422 166.995514 0.08 168.917206 2.415 168.990997 1.473 171.904388 0.801 173.524857 0.066 186.927826 1.319 187.001572 1.077 229.13446 0.091 246.931656 0.452 247.005508 0.231 247.144592 2.6 END IONS BEGIN IONS TITLE=CCMSLIB00010140398 PEPMASS=247.144 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=MCE-DRUG NAME=Nefiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1 INCHI=InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) INCHIAUX=NGHTXZCKLWZPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140398 SCANS=10674 41.03854 1.493 42.033833 0.241 43.054131 0.702 46.994869 0.138 61.010418 0.322 62.018284 0.519 68.04921 2.967 69.033249 15.148 69.037506 0.305 69.040016 0.263 69.042084 0.143 70.064873 44.923 70.069191 0.967 70.071815 0.782 70.076538 0.198 79.021141 0.121 80.049225 0.473 90.903061 0.702 98.059761 88.802002 98.066452 1.216 98.071373 1.259 98.074493 0.82 98.079025 0.348 98.083221 0.202 126.032669 0.455 126.05471 100.0 126.063469 1.766 126.071587 0.853 126.076431 0.748 126.082954 0.33 126.08889 0.142 126.094254 0.11 134.09639 0.187 140.996124 0.216 143.011444 0.23 143.983124 0.538 153.893646 0.83 159.006561 2.548 166.995514 0.126 168.917343 2.195 168.991043 1.849 171.904495 1.27 173.524704 0.09 186.927963 2.093 187.001694 1.708 229.13446 0.144 246.931656 0.717 247.005508 0.366 247.144592 4.123 END IONS BEGIN IONS TITLE=CCMSLIB00010140399 PEPMASS=247.144 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=MCE-DRUG NAME=Nefiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1 INCHI=InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) INCHIAUX=NGHTXZCKLWZPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140399 SCANS=10675 41.038513 1.681 42.033833 0.271 43.054131 0.79 46.994869 0.156 61.010418 0.363 62.018284 0.585 68.04921 3.341 69.033241 17.058001 69.037506 0.344 69.040016 0.296 69.042084 0.162 70.064873 50.588001 70.069191 1.089 70.071815 0.88 70.073761 0.47 70.076538 0.223 79.021141 0.136 80.049225 0.532 90.903061 0.79 98.059761 100.0 98.066513 1.369 98.071381 1.351 98.074402 0.918 98.079117 0.341 98.083199 0.228 126.05471 0.64 134.09639 0.21 140.996124 0.243 143.011444 0.259 143.983124 0.606 153.893646 0.934 159.006577 2.87 168.917511 0.329 171.904495 1.43 186.928101 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010140400 PEPMASS=247.144 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=MCE-DRUG NAME=Nefiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1 INCHI=InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) INCHIAUX=NGHTXZCKLWZPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140400 SCANS=10676 41.038891 0.103 69.033691 0.156 70.064926 0.702 98.059807 57.965 98.06649 0.841 98.071449 0.748 98.074554 0.549 98.079315 0.224 126.032669 0.455 126.054741 100.0 126.063599 1.766 126.071632 0.853 126.07634 0.748 126.083183 0.33 126.08889 0.142 126.094254 0.11 166.995514 0.126 168.917389 1.878 168.99115 1.513 173.524704 0.09 186.927994 1.655 187.00174 1.513 229.13446 0.144 246.93158 0.717 247.005432 0.366 247.144623 4.123 END IONS BEGIN IONS TITLE=CCMSLIB00010140401 PEPMASS=247.144 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=MCE-DRUG NAME=Nefiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1 INCHI=InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) INCHIAUX=NGHTXZCKLWZPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140401 SCANS=10677 68.04921 0.129 69.033417 0.271 70.064873 1.562 98.059731 100.0 98.066353 1.289 98.071327 1.428 98.074539 0.931 98.078758 0.394 98.083252 0.193 126.054665 86.440002 126.063263 1.266 126.071526 0.761 126.076538 0.694 126.082664 0.288 159.006439 0.188 168.917267 2.491 168.990967 2.098 186.927917 2.375 187.001648 1.939 246.9319 0.239 247.005768 0.12 247.144409 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010140402 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140402 SCANS=10678 41.038658 0.073 42.033867 0.108 43.029133 1.206 44.014851 0.095 50.015118 0.333 51.022938 7.52 52.018177 0.16 52.030746 0.13 53.026024 0.097 53.038593 2.08 54.033829 2.544 55.017872 0.449 55.029076 0.106 56.049522 0.158 58.040001 0.462 63.022888 0.122 65.038551 3.405 66.033775 0.234 66.046356 0.382 67.02906 0.097 67.054169 0.131 68.024284 8.192 68.026413 0.104 68.049423 0.621 69.032471 0.271 70.039993 0.415 75.022881 0.076 76.030678 0.113 77.038528 5.715 77.040535 0.106 78.033791 0.261 78.046341 0.481 79.029037 0.211 79.054276 0.284 80.036835 0.282 81.033447 0.189 81.044678 4.525 82.028717 0.454 82.052498 0.547 83.035164 0.193 84.530685 0.24 84.537315 0.163 85.050903 0.316 91.054222 12.496 91.057091 0.109 91.05941 0.223 93.020737 0.643 93.044655 1.515 93.069885 22.127001 93.073143 0.081 93.075294 0.329 93.080666 0.15 93.083427 0.128 94.028671 0.436 94.041214 1.172 95.035179 0.45 95.049088 21.245001 95.051926 0.298 95.05481 0.07 95.060349 0.22 96.044365 0.748 96.055481 0.101 97.039589 0.136 97.053459 0.05 102.046356 0.565 103.054192 14.555 103.057976 0.122 103.070305 0.109 105.044693 3.266 106.028717 0.117 106.040031 0.326 107.023949 0.272 107.047745 0.097 108.031693 0.054 109.03968 2.109 110.046234 3.31 111.044022 0.133 111.05407 1.743 115.061356 0.077 118.065262 0.454 119.049316 0.205 120.056503 0.13 121.039566 0.204 121.04393 0.622 121.048683 0.522 121.050827 0.387 121.054192 0.116 121.059494 0.23 121.064812 100.0 121.067787 0.52 121.074181 0.061 121.085464 0.62 121.091621 0.299 121.096542 0.134 122.058784 0.305 123.066521 5.537 124.061913 0.18 134.034973 0.754 137.057144 3.532 138.065033 4.93 140.056595 0.165 143.044037 0.246 146.060211 1.571 147.053909 0.497 148.05481 0.063 148.061737 8.565 148.064285 0.097 149.070923 0.151 149.712967 0.088 149.715576 0.176 149.718796 0.135 150.053726 0.34 151.033081 0.17 151.05423 0.085 151.061523 21.405001 151.068466 0.101 151.09024 0.143 160.038101 0.411 161.07135 0.08 163.072891 0.318 173.057251 0.415 173.518021 0.107 173.522141 0.163 173.524689 0.154 173.52951 0.133 174.06575 0.086 175.049194 0.239 175.073059 0.113 176.020691 0.269 176.043915 0.105 176.047699 0.196 176.056885 41.75 176.065735 0.205 176.070923 0.055 176.093582 0.25 186.06546 0.085 188.067917 0.165 189.075897 0.283 190.083847 4.022 201.052216 2.842 202.060211 2.164 202.083862 0.651 203.070236 0.106 203.09201 0.429 218.061417 0.127 218.066315 0.076 218.078796 15.263 218.091125 0.096 230.079056 0.206 231.086899 1.01 234.049881 0.199 296.11496 0.998 338.013 0.163 338.040253 0.647 338.059113 0.524 338.135864 92.621002 338.212616 0.442 338.23233 0.688 338.259308 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010140403 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140403 SCANS=10679 43.029255 0.332 44.015202 0.095 51.023132 0.352 53.038689 0.496 54.033985 0.122 55.017963 0.382 56.049641 0.141 58.0401 0.207 65.038918 0.103 68.024445 1.146 68.049522 0.285 69.032333 0.271 70.040054 0.406 77.038689 1.425 78.034019 0.083 79.054298 0.284 81.03347 0.135 81.044807 1.228 82.028915 0.287 82.052612 0.138 84.530685 0.24 84.537315 0.163 85.050972 0.316 91.054291 12.496 91.05941 0.223 93.044739 0.2 93.069946 22.127001 93.075294 0.329 93.080666 0.15 93.083427 0.128 95.035194 0.175 95.049217 7.771 95.060455 0.22 96.044456 0.748 102.046524 0.213 103.054314 14.555 103.070305 0.109 105.044838 1.439 106.028717 0.117 106.040688 0.101 109.039757 2.109 110.046249 3.31 111.054077 1.743 118.065346 0.454 119.049416 0.205 120.057137 0.13 121.04393 0.622 121.048683 0.522 121.054192 0.116 121.064865 100.0 121.085464 0.62 121.091621 0.299 121.096542 0.134 122.059166 0.149 123.06665 5.537 124.061913 0.18 134.035141 0.754 137.05722 3.532 138.065033 4.93 143.044037 0.246 146.060211 1.571 147.054245 0.143 148.062012 4.511 149.070923 0.151 150.053909 0.34 151.033081 0.17 151.06163 21.405001 151.09024 0.143 160.038101 0.411 161.07135 0.08 163.072983 0.318 173.057281 0.415 173.518021 0.107 173.522202 0.163 173.52951 0.133 174.06575 0.086 175.049271 0.239 175.073273 0.113 176.020691 0.269 176.043015 0.105 176.057007 41.75 176.093582 0.25 186.06546 0.085 188.067917 0.165 189.076035 0.283 190.083939 4.022 201.052292 2.842 202.060211 2.164 202.083862 0.651 203.070236 0.106 203.09201 0.429 218.060806 0.127 218.079041 9.939 230.079056 0.206 231.086899 1.01 234.049881 0.199 296.11496 0.998 338.013 0.163 338.040253 0.647 338.059113 0.524 338.135864 92.621002 338.212616 0.442 338.23233 0.688 338.259308 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010140404 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140404 SCANS=10680 43.029255 0.332 44.015202 0.095 51.023132 0.352 53.038689 0.496 54.033985 0.122 55.017963 0.382 56.049641 0.141 58.0401 0.207 65.038918 0.103 68.024445 1.146 68.049522 0.285 69.032333 0.271 70.040054 0.406 77.038689 1.425 78.034019 0.083 79.054298 0.284 81.03347 0.135 81.044807 1.228 82.028915 0.287 82.052612 0.138 85.050972 0.316 91.054291 12.496 91.05941 0.223 93.044739 0.2 93.069954 22.127001 93.075294 0.329 93.080666 0.15 93.083427 0.128 95.035194 0.175 95.049217 7.771 95.060455 0.22 96.044456 0.748 102.046524 0.213 103.054314 14.555 103.070305 0.109 105.044838 1.439 106.028717 0.117 106.040688 0.101 109.039742 2.109 110.046249 3.31 111.054077 1.743 118.065346 0.454 119.049416 0.205 120.057137 0.13 121.04393 0.622 121.048683 0.522 121.054192 0.116 121.06488 100.0 121.085464 0.62 121.091621 0.299 121.096542 0.134 122.059166 0.149 123.066658 5.537 124.061913 0.18 134.035141 0.754 137.057205 3.532 138.065048 4.93 143.044037 0.246 146.060257 1.571 147.054245 0.143 148.062012 4.511 149.070923 0.151 150.053909 0.34 151.033081 0.17 151.061661 21.405001 151.09024 0.143 160.038101 0.411 161.07135 0.08 163.072983 0.318 173.057281 0.415 173.522919 0.163 173.530441 0.095 174.06575 0.086 175.049271 0.239 175.073273 0.113 176.020691 0.269 176.057022 41.75 176.093582 0.25 186.06546 0.085 188.067917 0.165 189.076035 0.283 190.083939 4.022 201.052307 2.842 202.060226 2.164 202.083862 0.651 203.070236 0.106 203.092041 0.429 218.079102 9.939 230.079056 0.206 231.08696 1.01 234.049881 0.199 296.115112 0.371 338.136627 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010140405 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140405 SCANS=10681 84.530685 0.259 84.537315 0.176 121.064766 3.22 151.061462 0.941 173.518021 0.116 173.528839 0.144 176.056992 0.718 218.078857 3.686 296.114685 0.738 338.013 0.176 338.040253 0.698 338.059113 0.565 338.135864 100.0 338.212616 0.478 338.23233 0.743 338.259308 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010140406 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140406 SCANS=10682 91.05423 1.854 93.069817 6.171 95.049171 1.101 103.05426 2.832 109.039963 0.778 110.046272 0.628 121.064796 100.0 123.066505 0.934 137.057297 0.943 138.064957 2.366 146.059891 0.918 151.061508 22.486 173.521378 0.708 176.043015 0.524 176.056976 36.528 190.083862 2.573 201.052109 1.608 202.059998 0.666 203.091873 0.531 218.060806 0.631 218.079071 34.146 231.086823 3.803 296.115082 4.967 338.136566 12.662 END IONS BEGIN IONS TITLE=CCMSLIB00010140407 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140407 SCANS=10683 43.029263 0.259 44.015202 0.098 51.023148 0.359 53.038712 0.507 54.033985 0.125 55.017921 0.367 56.049656 0.125 58.040134 0.212 65.038918 0.105 68.02446 1.036 68.04953 0.242 69.032349 0.277 70.040092 0.413 77.038712 1.456 78.034019 0.085 79.054298 0.265 81.033455 0.129 81.044846 1.214 82.028946 0.294 82.052574 0.129 85.050972 0.323 91.054321 12.767 93.044731 0.204 93.069984 22.607 93.080666 0.142 93.083473 0.108 95.035164 0.179 95.049255 7.93 95.060432 0.221 96.044495 0.72 102.046654 0.218 103.054344 14.716 103.070305 0.111 105.044853 1.47 106.028404 0.119 106.040337 0.082 109.039795 2.121 110.04628 3.382 111.054123 1.78 118.065369 0.386 119.049248 0.209 120.057068 0.12 121.043915 0.636 121.048683 0.534 121.064919 100.0 121.085541 0.568 121.091621 0.272 122.059303 0.09 123.066696 5.658 124.061806 0.131 134.035156 0.654 137.057251 3.608 138.065079 5.037 143.044083 0.186 146.060318 1.605 147.054382 0.146 148.062073 4.609 149.070877 0.155 150.053894 0.347 151.033096 0.174 151.061722 21.870001 151.09024 0.146 160.038239 0.296 161.07135 0.081 163.073181 0.325 173.057327 0.424 173.530441 0.097 174.06575 0.088 175.048965 0.164 175.073502 0.103 176.02066 0.262 176.057083 42.654999 186.06546 0.086 188.067764 0.111 189.075974 0.289 190.084045 4.109 201.052429 2.876 202.060318 2.211 202.083908 0.665 203.071289 0.09 203.092422 0.439 218.079178 9.75 230.07901 0.171 231.08696 1.032 234.04985 0.204 296.115173 0.366 338.136078 0.298 END IONS BEGIN IONS TITLE=CCMSLIB00010140408 PEPMASS=338.136 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=MCE-DRUG NAME=139180-30-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 INCHI=InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) INCHIAUX=PWTBZOIUWZOPFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140408 SCANS=10684 121.064468 2.528 151.061081 0.722 173.518021 0.502 218.078476 2.664 296.114746 0.632 338.040985 0.704 338.135925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140409 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140409 SCANS=10685 40.018227 0.859 41.038631 1.05 42.033867 0.464 43.017879 25.143999 48.52356 0.229 52.018185 0.417 53.002144 0.167 53.038563 3.621 55.017834 0.186 58.065022 6.763 58.068474 0.14 59.049072 9.088 62.015064 0.209 63.022884 1.358 64.018127 2.207 65.025963 0.081 66.03376 1.576 67.017799 0.409 67.029007 4.546 67.041641 0.086 81.033394 1.398 81.044662 0.126 81.069801 0.185 82.028656 0.321 82.065086 0.098 90.033745 0.408 91.017807 0.289 91.029007 1.226 94.039894 11.254 94.0429 0.16 95.023911 0.943 101.013298 0.077 109.03952 0.078 113.034401 0.097 118.039879 8.492 118.043198 0.097 119.085251 0.167 136.041016 0.064 136.044296 0.325 136.05043 54.676998 136.05278 0.432 136.056137 0.36 136.058365 0.106 136.060562 0.75 136.063873 0.065 136.068741 0.396 136.074615 0.349 137.0345 4.765 142.052444 0.12 149.713638 0.122 149.715866 0.312 149.720032 0.062 150.010406 0.075 151.074265 0.083 153.057159 0.332 154.060913 0.184 155.044968 16.364 155.048904 0.077 155.052551 0.101 155.056854 0.209 173.519836 0.156 173.522385 0.171 173.525635 0.203 173.532303 0.133 176.081848 0.148 177.065994 0.109 181.063446 0.084 188.026031 0.131 189.021469 0.1 194.050629 0.361 194.059753 0.291 194.072952 0.098 194.07576 0.13 194.078964 0.235 194.081833 0.556 194.08403 0.316 194.092422 100.0 194.102783 0.636 194.106003 0.224 194.108719 0.113 194.117813 0.086 194.125809 0.342 194.13446 0.441 194.145401 0.145 204.032135 0.309 216.032501 0.28 234.042938 0.314 244.06395 2.053 261.091003 0.259 397.118073 3.277 END IONS BEGIN IONS TITLE=CCMSLIB00010140410 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140410 SCANS=10686 43.017712 3.835 48.521587 0.198 48.52412 0.206 53.002075 0.269 53.038342 0.9 58.064888 8.631 58.068474 0.225 59.048893 5.585 66.033516 0.448 81.033112 0.648 94.039665 0.831 118.039734 1.495 119.085251 0.27 136.050262 62.355 136.060608 1.212 136.068741 0.639 136.074615 0.563 137.03447 1.151 154.060806 0.298 155.044846 19.323 155.056854 0.337 173.519836 0.252 173.526184 0.288 173.532303 0.214 194.050629 0.583 194.059753 0.469 194.092468 100.0 194.125809 0.552 194.13446 0.713 194.145401 0.234 204.031723 0.276 244.063995 3.316 261.091003 0.418 397.118073 5.293 END IONS BEGIN IONS TITLE=CCMSLIB00010140411 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140411 SCANS=10687 43.017712 6.15 53.002075 0.432 53.038342 1.444 58.064873 13.841 58.068474 0.361 59.048885 8.957 66.033516 0.719 81.033112 1.04 94.039665 1.333 118.039734 2.398 119.085182 0.433 136.050247 100.0 136.060867 1.943 136.068741 1.025 136.074615 0.903 137.034317 1.847 154.060806 0.477 155.044846 30.988001 155.056854 0.54 194.092407 11.479 204.031723 0.443 244.063782 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010140412 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140412 SCANS=10688 48.52412 0.206 58.064903 3.258 59.048931 0.961 119.085327 0.261 136.050308 19.063999 136.059677 0.343 137.034653 0.904 155.044907 3.999 173.519806 0.252 173.532303 0.214 194.050705 0.571 194.059479 0.469 194.092453 100.0 194.125778 0.552 194.134476 0.713 194.145203 0.227 244.064072 3.316 261.091003 0.418 397.117859 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010140413 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140413 SCANS=10689 48.521587 0.221 58.065056 0.562 136.050507 3.025 155.044937 0.648 173.519867 0.232 173.526184 0.321 194.050568 0.65 194.060104 0.407 194.092484 100.0 194.125839 0.498 194.134445 0.683 194.145599 0.262 244.063934 2.313 397.118103 5.908 END IONS BEGIN IONS TITLE=CCMSLIB00010140414 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140414 SCANS=10690 43.017704 6.15 53.002075 0.432 53.038361 1.444 58.064857 13.841 58.068474 0.361 59.048874 8.957 66.033516 0.719 81.033112 1.04 94.039635 1.333 118.039642 2.398 119.085182 0.433 136.050171 100.0 136.060867 1.943 136.068741 1.025 136.074615 0.903 137.03421 1.847 154.060806 0.477 155.044754 30.988001 155.056854 0.54 194.092285 11.479 204.031723 0.443 244.063782 0.971 END IONS BEGIN IONS TITLE=CCMSLIB00010140415 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140415 SCANS=10691 48.52412 0.206 58.064919 3.258 59.04895 0.961 119.085327 0.261 136.050339 19.063999 136.059677 0.343 137.034653 0.904 155.044937 3.999 173.519806 0.252 194.050705 0.571 194.059479 0.469 194.092468 100.0 194.125778 0.552 194.134476 0.713 194.145203 0.227 244.064041 3.316 261.091003 0.418 397.117859 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010140416 PEPMASS=397.117 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=MCE-DRUG NAME=ORM-15341 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1 INCHI=InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 INCHIAUX=GMBPVBVTPBWIKC-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140416 SCANS=10692 48.521587 0.221 58.065056 0.562 136.050568 3.025 155.044937 0.648 173.519867 0.232 194.050568 0.65 194.060104 0.407 194.092499 100.0 194.125839 0.498 194.134445 0.683 194.145599 0.262 244.063873 2.313 397.117737 5.908 END IONS BEGIN IONS TITLE=CCMSLIB00010140417 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140417 SCANS=10693 42.033779 0.82 44.04948 18.323999 51.0229 0.202 54.033634 2.158 55.041466 7.834 56.049297 0.373 59.770702 0.142 63.022804 0.331 71.060226 0.375 77.038437 0.52 78.046356 0.131 79.05407 0.169 81.044601 0.166 83.060127 0.652 84.061462 0.211 84.067924 100.0 84.073471 1.599 84.076958 1.783 84.07975 1.003 84.082993 0.423 85.075798 4.541 89.038429 0.495 90.033714 1.125 91.054092 0.462 94.064957 0.141 95.048988 0.825 96.044228 0.207 98.999397 0.166 104.049309 1.829 105.044556 0.193 105.057152 1.203 106.064972 3.371 108.044281 0.552 109.051987 0.206 111.055183 0.418 111.091553 0.161 113.015121 0.263 114.03373 0.387 115.041504 0.262 115.054115 0.312 116.049316 0.389 117.057167 0.957 118.052414 0.139 118.06498 0.85 119.060127 0.442 119.072906 0.256 120.068069 0.337 121.075851 0.533 122.999474 0.484 124.039131 0.146 126.010361 1.021 127.018097 0.219 128.026077 0.405 129.044556 0.147 130.052338 0.264 130.064957 0.34 131.060226 2.368 131.072784 0.252 132.04425 0.138 132.068024 2.815 132.080582 0.218 133.052063 0.967 133.075897 0.464 134.05983 0.439 140.026016 1.518 141.033844 1.348 142.052399 1.018 142.065125 0.17 143.060181 0.327 144.02095 2.426 144.068069 1.138 145.075897 1.043 146.05986 0.998 146.071136 1.454 146.08371 0.333 147.055038 0.183 147.067703 2.612 147.078964 1.009 147.091537 0.471 148.062943 0.183 149.070816 0.406 149.702499 0.274 149.705597 0.227 149.71077 0.333 149.713333 0.482 149.71608 0.635 149.719269 0.312 149.727966 0.239 150.010361 0.499 150.102463 0.336 151.018356 0.181 152.013382 0.281 152.026047 0.983 153.033661 0.783 154.005219 7.098 154.041611 0.969 157.075851 0.395 158.071106 0.39 158.08371 0.631 159.055054 0.235 159.078934 0.483 159.091507 5.02 160.062988 0.266 160.086853 0.656 161.070801 1.079 162.010406 0.282 162.078644 0.333 165.021469 0.123 166.02919 0.363 166.041687 0.256 167.013336 0.215 167.036972 5.33 168.020966 0.732 168.044785 0.312 169.028793 1.792 169.052658 0.239 169.075958 0.262 170.036758 0.165 170.071198 0.226 171.079117 0.314 172.08696 0.444 173.070877 0.285 173.094894 0.144 173.518372 0.29 173.521912 0.22 173.523651 0.371 173.526413 0.179 173.530029 0.367 174.066177 0.235 174.078827 0.489 174.102539 2.829 175.073975 0.713 175.086563 0.461 175.110474 1.098 176.081726 0.222 176.118271 0.48 177.021255 0.421 177.065781 0.216 179.036942 0.398 180.021042 1.001 181.016281 0.302 181.028839 5.169 181.052612 0.322 182.036743 0.314 183.031952 0.682 184.086853 0.216 185.070862 0.158 185.094696 0.706 186.078781 0.32 186.102478 7.548 187.086502 1.527 187.110291 3.085 188.081741 1.659 189.089661 0.302 193.028717 0.29 193.052628 0.587 194.024017 0.431 194.036682 0.421 195.021286 0.132 195.031845 19.532 195.042435 0.162 196.039673 9.285 196.063416 0.13 197.047424 1.269 198.055481 0.227 202.097351 6.025 203.105209 9.061 204.112991 2.121 207.031921 1.149 208.039932 0.17 208.06366 0.451 209.047607 10.579 210.055466 2.628 210.079666 0.19 220.063812 0.271 221.04744 0.176 221.071198 0.141 222.05545 5.146 222.079224 14.246 223.063202 0.146 224.058456 4.473 238.074219 2.43 239.064011 0.161 239.067505 0.453 239.070526 0.247 239.081985 68.835999 239.093231 0.438 239.096222 0.351 239.138626 0.183 282.091644 0.309 318.067261 20.531 END IONS BEGIN IONS TITLE=CCMSLIB00010140418 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140418 SCANS=10694 42.033733 0.82 44.049355 2.841 54.033604 2.158 55.041435 7.834 56.049255 0.373 83.060036 0.652 84.061462 0.211 84.067902 100.0 84.073471 1.599 84.076958 1.783 84.07975 1.003 84.082993 0.423 85.075798 4.541 111.055161 0.183 149.710022 0.333 153.033218 0.27 154.005127 1.766 159.091583 0.427 160.087448 0.282 161.070816 0.495 169.028656 0.335 173.518372 0.29 173.530029 0.367 174.102585 1.562 175.110641 1.095 181.028839 0.694 186.102478 0.729 187.086456 0.46 188.081757 0.548 195.031784 3.797 196.039612 1.621 197.047363 0.644 202.097382 0.783 203.10524 6.104 204.112823 1.623 207.032074 0.354 208.06366 0.451 209.047699 1.892 210.055557 0.717 222.055695 0.662 222.079376 2.024 224.058395 1.775 238.074203 0.504 239.081985 37.52 239.138626 0.183 282.091644 0.309 318.067261 20.531 END IONS BEGIN IONS TITLE=CCMSLIB00010140419 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140419 SCANS=10695 42.033733 0.82 44.049328 2.841 54.033588 2.158 55.04142 7.834 56.049255 0.373 83.060036 0.652 84.067825 100.0 84.073746 1.599 84.076912 1.783 84.079582 1.003 84.082993 0.423 85.075653 2.354 153.033218 0.27 154.005127 1.766 159.091583 0.427 160.087448 0.282 161.070816 0.495 169.028656 0.335 173.517792 0.29 174.102478 1.562 175.110794 0.278 181.028839 0.694 186.102478 0.729 187.086487 0.46 188.081711 0.485 195.031754 3.797 196.03952 1.621 202.097366 0.72 203.105087 0.333 204.11264 0.606 207.032181 0.319 209.047668 1.892 210.055923 0.323 222.055862 0.397 222.079727 0.656 224.058716 0.443 238.074631 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010140420 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140420 SCANS=10696 44.049515 0.684 54.033787 0.277 55.041618 0.958 84.061462 0.288 84.067986 100.0 84.073288 1.73 84.077072 0.886 84.079987 0.971 85.075836 6.208 111.055161 0.25 173.519043 0.346 173.530029 0.501 174.102783 1.092 175.110626 1.496 187.086395 0.329 188.081802 0.749 195.031784 4.821 196.039703 2.176 197.047363 0.88 202.097397 1.07 203.105225 8.345 204.112839 2.219 207.031967 0.484 208.06366 0.616 209.047791 1.13 210.055389 0.981 222.055603 0.905 222.0793 2.767 224.058441 2.427 238.073975 0.69 239.08194 51.291 239.138626 0.25 282.091919 0.337 318.067017 7.934 END IONS BEGIN IONS TITLE=CCMSLIB00010140421 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140421 SCANS=10697 84.068031 65.920998 84.072792 0.961 85.075851 9.141 149.710022 1.05 175.110535 0.915 195.031952 2.662 203.105301 8.746 204.113022 1.431 222.079239 1.355 224.057739 1.128 239.082047 100.0 282.0914 0.974 318.067322 64.638 END IONS BEGIN IONS TITLE=CCMSLIB00010140422 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140422 SCANS=10698 42.033733 0.82 44.049328 2.841 54.033585 2.158 55.041428 7.834 56.049255 0.373 83.060036 0.652 84.067825 100.0 84.073746 1.599 84.076912 1.783 84.079582 1.003 84.082993 0.423 85.075653 2.354 153.033218 0.27 154.005127 1.766 159.091583 0.427 160.087448 0.282 161.070816 0.495 169.028656 0.335 173.517792 0.29 174.102478 1.562 175.110794 0.278 181.028839 0.694 186.102478 0.729 187.086487 0.46 188.081711 0.485 195.031738 3.797 196.03952 1.621 202.097366 0.72 203.105087 0.333 204.11264 0.606 207.032181 0.319 209.047668 1.892 210.055923 0.323 222.055862 0.397 222.079727 0.656 224.058716 0.443 238.074631 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010140423 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140423 SCANS=10699 44.049515 0.684 54.033787 0.277 55.041618 0.958 84.061462 0.288 84.068024 100.0 84.073112 1.73 84.077072 0.886 84.079987 0.971 85.07589 6.208 111.055161 0.25 173.519043 0.346 174.102783 1.092 175.110626 1.496 187.086395 0.329 188.081802 0.749 195.031799 4.821 196.039734 2.176 197.047363 0.88 202.097397 1.07 203.105209 8.345 204.112839 2.219 207.031967 0.484 208.06366 0.616 209.047791 1.13 210.055389 0.981 222.055603 0.905 222.079254 2.767 224.058441 2.427 238.073975 0.69 239.08194 51.291 239.138626 0.25 282.091919 0.337 318.066986 7.934 END IONS BEGIN IONS TITLE=CCMSLIB00010140424 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140424 SCANS=10700 84.068069 65.920998 84.072792 0.961 85.075912 9.141 175.110535 0.915 195.031952 2.662 203.10524 8.746 204.113022 1.431 222.079239 1.355 224.057739 1.128 239.082047 100.0 282.0914 0.974 318.06723 64.638 END IONS BEGIN IONS TITLE=CCMSLIB00010140425 PEPMASS=278.045 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=MCE-DRUG NAME=azathioprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140425 SCANS=10701 42.033836 4.926 44.979332 0.226 45.974594 0.468 46.994984 1.409 47.966396 0.241 54.021133 0.165 54.033722 0.534 56.979301 0.081 57.97451 13.728 58.028633 0.775 58.982342 0.267 58.994877 0.324 62.005733 0.107 64.018044 0.29 66.021118 1.435 67.028915 21.466 67.031738 0.176 69.008194 17.896 69.010368 0.219 69.044525 1.728 71.990128 0.116 72.985329 0.337 72.997894 1.221 73.999184 0.072 74.005722 47.092999 74.008148 0.499 79.028893 0.174 81.032013 0.527 81.044556 5.312 82.028496 0.071 83.990067 0.154 84.985313 34.307999 84.987663 0.539 84.997604 0.245 85.969292 0.533 86.005699 1.7 90.000702 0.136 91.028877 0.145 92.024155 0.497 93.03196 1.611 94.039772 0.866 99.001022 0.125 100.98024 2.238 104.024109 0.098 106.039787 0.372 107.047516 0.108 108.042892 1.134 109.026894 0.233 111.000809 0.271 112.008728 0.27 113.016647 5.422 113.026138 0.15 118.039764 1.604 119.03508 6.484 119.047531 0.113 120.042892 3.507 121.05069 1.712 124.050323 0.976 125.004036 0.884 130.039703 0.074 131.035004 0.168 132.042648 0.138 133.050644 0.415 134.058487 1.077 135.996246 0.335 136.037811 1.111 136.050308 0.335 137.003906 0.306 137.045746 1.437 138.011932 0.216 141.980408 0.566 142.000244 0.463 142.006714 100.0 142.009506 1.257 142.013382 0.572 142.016922 1.886 142.02681 0.895 142.032715 0.703 142.040314 0.353 143.035217 0.074 144.042847 0.119 145.050644 2.377 146.045975 1.573 147.053757 0.147 147.066605 0.462 149.004028 0.172 149.710297 0.202 149.712952 0.215 149.715515 0.337 149.718353 0.241 150.01178 0.071 151.020248 0.156 152.014969 6.29 152.02916 0.182 153.022812 0.732 155.034912 0.095 158.045822 0.172 158.058517 0.792 159.053757 1.254 160.061615 0.651 163.006592 0.164 163.998764 0.181 164.014984 10.24 165.022842 6.085 170.045975 0.075 171.053619 0.066 172.061646 6.162 173.069427 0.254 173.519714 0.174 173.523071 0.259 173.525955 0.148 173.529007 0.168 174.077362 1.915 175.007095 0.153 176.015121 1.918 177.02301 4.065 178.030533 0.274 181.018356 0.23 182.02594 0.177 185.056717 0.073 186.064896 0.071 187.006943 0.102 187.072769 0.281 188.014847 0.318 190.01799 0.342 190.030655 0.11 191.025848 0.509 198.064606 0.348 199.072418 15.018 199.083145 0.099 200.080231 0.289 202.017929 0.161 203.025818 0.157 204.033813 8.223 205.041519 12.079 206.049225 0.157 214.018082 0.112 215.02597 0.701 231.044724 4.888 231.99855 0.26 232.038971 0.087 232.052505 38.179001 232.094513 0.176 232.107529 0.301 248.04744 0.708 278.045563 9.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140426 PEPMASS=278.045 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=MCE-DRUG NAME=azathioprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140426 SCANS=10702 42.033833 1.875 44.979424 0.16 45.974583 0.269 46.995029 0.183 54.021133 0.165 54.033726 0.534 57.974487 6.022 58.028603 0.639 66.021263 0.163 67.028885 13.982 67.032547 0.157 69.008232 2.279 69.044495 1.728 72.985283 0.156 72.997887 1.221 74.005714 8.555 79.029083 0.15 81.032028 0.527 81.044563 5.312 84.985245 11.77 84.997604 0.245 85.9692 0.237 86.005699 1.7 92.024216 0.497 93.03199 0.435 94.039803 0.362 100.980171 0.69 106.039886 0.232 108.042892 1.134 109.026894 0.233 111.000595 0.202 112.008575 0.159 113.016693 5.422 113.026138 0.15 119.03511 6.484 120.042984 3.507 121.050735 1.712 124.050377 0.976 125.004074 0.884 133.050659 0.415 134.058517 1.077 135.996246 0.335 136.037811 1.111 137.003906 0.306 137.045776 1.437 138.011993 0.216 141.980408 0.566 142.006653 100.0 142.016907 1.886 142.02681 0.895 142.032715 0.703 142.040314 0.353 145.050858 1.233 146.046066 1.573 147.066605 0.462 149.710297 0.202 149.719101 0.163 151.020248 0.156 152.015015 6.29 152.02916 0.182 153.022842 0.732 158.05867 0.792 159.053848 1.254 160.061737 0.651 163.006424 0.164 163.998764 0.181 164.015091 10.24 165.022964 6.085 172.061844 6.162 173.069519 0.196 173.519714 0.174 173.522614 0.259 173.529007 0.168 174.077408 1.915 176.015182 1.918 177.023102 4.065 178.030533 0.274 181.018356 0.23 182.02594 0.177 187.07283 0.281 188.014847 0.318 190.01799 0.342 191.025925 0.357 198.064667 0.275 199.072571 6.402 200.080475 0.213 204.033951 8.223 205.041656 4.219 215.026031 0.27 231.044876 2.667 231.99855 0.26 232.052536 38.179001 232.094513 0.176 232.107529 0.301 248.04744 0.708 278.045563 9.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140427 PEPMASS=278.045 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=MCE-DRUG NAME=azathioprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140427 SCANS=10703 42.034012 0.201 57.974434 0.205 67.02887 1.177 69.008675 0.179 69.044479 0.328 74.005882 0.398 84.985237 4.565 100.980095 0.387 113.017151 0.193 121.050629 0.367 136.037857 0.682 141.980423 0.566 142.006683 100.0 142.016571 1.886 142.027008 0.895 142.032593 0.703 142.040375 0.353 149.719101 0.163 152.014557 0.358 164.014908 0.874 165.02272 0.608 173.529007 0.168 174.077209 0.263 177.023132 0.211 199.072556 1.923 205.041595 2.011 231.044815 2.385 231.998428 0.237 232.05249 37.599998 232.094528 0.176 232.107437 0.27 248.047455 0.708 278.045502 9.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140428 PEPMASS=278.045 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=MCE-DRUG NAME=azathioprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140428 SCANS=10704 42.033825 13.411 44.979424 1.146 45.974583 1.927 46.995029 1.306 54.021133 1.182 54.033726 3.822 57.974503 43.069 58.028629 4.567 66.021263 1.163 67.028908 100.0 67.032547 1.124 69.008194 16.299 69.044548 12.357 72.985283 1.116 72.997887 8.733 74.005707 61.183998 79.029083 1.076 81.032028 3.773 81.044563 37.987999 84.985313 84.179001 84.997604 1.751 85.969261 1.255 86.005699 12.156 92.024216 3.553 93.03199 3.114 94.039803 2.586 100.980286 4.935 106.039886 1.66 108.042892 8.11 109.026894 1.663 111.000595 1.444 113.01667 38.778999 113.026138 1.074 119.03511 46.375999 120.042999 25.079 121.050804 12.244 124.050377 6.977 125.004074 6.319 133.050659 2.967 134.058517 7.706 135.996246 2.399 136.037903 7.948 137.003906 2.19 137.045776 10.279 138.011993 1.547 142.006882 18.743999 145.050858 8.82 146.046066 11.253 147.066605 3.306 149.710297 1.448 151.020248 1.114 152.01506 44.986 152.02916 1.302 153.022842 5.233 158.05867 5.663 159.053848 8.969 160.061737 4.658 163.006424 1.173 163.998764 1.297 164.015121 73.237999 165.02301 43.516998 172.061844 44.07 173.069519 1.404 173.522614 1.852 174.077484 13.699 176.015182 13.714 177.023117 29.072001 178.030533 1.961 181.018356 1.644 182.02594 1.267 187.07283 2.01 188.014847 2.273 190.01799 2.447 191.025772 2.552 198.064667 1.963 199.072632 45.784 200.080475 1.522 204.033951 58.811001 205.041809 20.076 215.026077 1.555 231.044937 19.075001 END IONS BEGIN IONS TITLE=CCMSLIB00010140429 PEPMASS=278.045 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=MCE-DRUG NAME=azathioprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) INCHIAUX=LMEKQMALGUDUQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140429 SCANS=10705 42.033783 0.541 57.974346 0.577 58.028553 0.394 67.028763 3.374 69.04438 0.913 72.99791 0.196 74.005676 0.789 81.044464 0.252 84.985153 10.08 85.969154 0.287 100.98008 0.708 112.008575 0.193 113.016785 0.582 120.042732 0.262 121.050613 0.746 136.037704 1.291 141.980392 0.562 142.006622 100.0 142.017349 1.693 142.026581 0.909 142.032852 0.789 142.040253 0.403 152.014816 0.957 164.015045 1.741 165.022873 2.207 173.519714 0.211 174.077164 0.558 177.02298 0.629 191.026154 0.277 199.072495 5.899 205.04158 5.119 215.026001 0.327 231.044891 3.054 231.998657 0.315 232.052567 46.321999 232.094498 0.191 232.107605 0.366 248.047424 0.535 278.045807 2.505 END IONS BEGIN IONS TITLE=CCMSLIB00010140430 PEPMASS=338.142 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=MCE-DRUG NAME=JNJ-18038683 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1 INCHI=InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2 INCHIAUX=UKJPMZGILXATGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140430 SCANS=10706 41.038586 1.134 50.015068 0.303 51.022877 2.767 55.017715 0.054 62.014965 0.299 63.0228 3.023 65.034721 0.043 65.038429 26.775999 65.041656 0.086 84.537552 0.085 89.038429 0.11 90.046135 0.047 91.046318 0.05 91.048462 0.118 91.053963 100.0 91.056602 1.493 91.05999 1.609 91.064171 1.763 91.067024 0.884 91.071129 0.372 91.074699 0.212 114.046249 0.1 115.054253 0.094 132.05687 0.051 140.049316 0.218 141.057098 0.212 142.06488 0.095 145.064606 0.044 149.01506 0.67 149.711304 0.04 149.714066 0.215 149.717178 0.174 149.719147 0.092 149.720718 0.042 149.726364 0.055 153.069763 0.065 154.064972 0.07 155.08522 0.062 156.080673 0.055 173.521347 0.041 173.523102 0.12 173.525742 0.108 173.530579 0.104 173.532623 0.096 176.02623 0.251 181.075882 0.263 182.083771 0.458 183.09166 0.737 187.054153 0.044 189.069702 0.054 195.091766 0.041 197.107346 0.345 202.028961 0.046 205.052795 0.176 215.085281 0.05 216.080597 0.112 217.052765 0.483 217.08847 0.11 218.06044 0.063 218.096405 0.048 226.077347 0.053 229.100861 0.049 231.068329 0.314 233.083817 0.095 257.107056 0.045 259.123016 0.688 273.138702 0.848 274.146759 0.102 309.033173 0.105 309.115173 22.243 309.197845 0.111 338.045959 0.218 338.141571 32.007 338.217224 0.133 338.238281 0.223 END IONS BEGIN IONS TITLE=CCMSLIB00010140431 PEPMASS=338.142 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=MCE-DRUG NAME=JNJ-18038683 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1 INCHI=InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2 INCHIAUX=UKJPMZGILXATGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140431 SCANS=10707 63.022957 0.094 65.038345 1.827 84.537552 0.085 89.038277 0.107 91.053864 100.0 91.060036 1.609 91.064194 1.763 91.067024 0.884 91.071129 0.372 91.074699 0.212 149.015045 0.113 173.530579 0.104 173.532623 0.096 176.026657 0.151 182.083908 0.197 183.091721 0.737 197.107452 0.345 205.053284 0.093 217.052963 0.483 231.068481 0.255 233.083832 0.095 259.123138 0.688 273.138977 0.848 274.147644 0.095 309.033173 0.105 309.115173 22.243 309.197845 0.111 338.045959 0.218 338.141571 32.007 338.217224 0.133 338.238281 0.223 END IONS BEGIN IONS TITLE=CCMSLIB00010140432 PEPMASS=338.142 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=MCE-DRUG NAME=JNJ-18038683 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1 INCHI=InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2 INCHIAUX=UKJPMZGILXATGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140432 SCANS=10708 63.022957 0.094 65.038345 1.827 89.038277 0.107 91.053864 100.0 91.060036 1.609 91.064194 1.763 91.067024 0.884 91.071129 0.372 91.074699 0.212 149.015045 0.113 173.530579 0.104 176.026657 0.151 182.083908 0.197 183.091721 0.737 197.107452 0.345 205.053284 0.093 217.052994 0.483 231.068481 0.255 259.123138 0.688 273.138977 0.848 274.147644 0.095 309.116333 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010140433 PEPMASS=338.142 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=MCE-DRUG NAME=JNJ-18038683 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1 INCHI=InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2 INCHIAUX=UKJPMZGILXATGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140433 SCANS=10709 84.537552 0.265 91.054108 1.582 233.083923 0.245 309.115234 69.494003 338.045959 0.682 338.141602 100.0 338.217224 0.416 338.238281 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010140434 PEPMASS=338.142 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=MCE-DRUG NAME=JNJ-18038683 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1 INCHI=InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2 INCHIAUX=UKJPMZGILXATGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140434 SCANS=10710 91.053917 8.484 173.532623 0.477 217.052811 0.541 233.083755 0.474 309.033173 0.522 309.115082 100.0 309.197845 0.553 338.141449 44.995998 END IONS BEGIN IONS TITLE=CCMSLIB00010140435 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140435 SCANS=10711 42.033829 0.123 42.997391 0.515 42.999813 0.465 44.979355 15.587 46.968311 0.089 46.994987 0.155 50.015079 0.5 51.022903 7.458 52.030704 0.259 59.049023 0.046 60.983868 0.111 63.022865 0.059 68.979202 5.873 69.044418 4.494 69.987045 1.649 70.994873 1.089 72.983826 5.402 72.986176 0.058 78.940231 11.009 78.942307 0.222 81.044319 0.26 81.987053 1.396 82.052185 0.336 83.966316 0.057 84.98381 0.429 86.999451 8.538 87.001877 0.114 90.940254 1.557 91.947952 0.102 94.994865 5.25 96.002693 4.807 102.940208 2.689 104.955856 0.28 113.005447 0.461 127.992485 0.077 130.947906 0.472 130.959091 0.082 130.962387 0.07 130.965347 0.475 130.96817 0.053 130.97142 100.0 130.973984 1.412 130.976349 0.382 130.978989 0.303 130.981216 1.49 130.987167 0.052 130.989304 1.116 130.994278 0.874 131.001205 0.326 131.007568 0.178 139.054031 0.13 149.715439 0.216 149.71788 0.167 152.06189 0.065 158.976196 0.187 171.984177 0.138 173.521576 0.072 173.523666 0.153 173.526245 0.096 183.026093 0.126 184.033951 0.418 186.022736 0.044 199.009003 2.476 203.036804 0.048 217.995071 0.409 219.002808 0.205 252.963974 0.188 253.971741 0.326 255.008469 0.127 288.940582 0.149 386.871918 0.175 386.988281 26.565001 387.078644 0.106 387.106354 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010140436 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140436 SCANS=10712 42.997391 0.515 42.999813 0.465 44.979343 0.381 68.979088 0.258 69.044418 4.497 72.983742 0.285 78.940186 0.594 81.044319 0.26 82.052185 0.336 86.999222 0.545 94.99482 0.581 96.002632 0.381 130.947906 0.472 130.971375 100.0 130.981094 1.491 130.989304 1.116 130.994278 0.875 131.001205 0.327 131.007568 0.178 158.976273 0.187 171.984177 0.138 173.522079 0.147 173.523911 0.153 184.033997 0.22 199.009003 2.477 217.995209 0.249 219.002884 0.205 252.96431 0.188 253.972031 0.326 255.008774 0.085 288.940582 0.149 386.871918 0.175 386.988281 26.582001 387.078644 0.106 387.106354 0.185 END IONS BEGIN IONS TITLE=CCMSLIB00010140437 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140437 SCANS=10713 44.979301 0.381 68.979088 0.258 69.044403 3.589 72.983742 0.285 78.940186 0.594 81.044289 0.26 82.052162 0.336 86.999229 0.545 94.994766 0.581 96.002556 0.381 130.947906 0.472 130.971344 100.0 130.981064 1.491 130.989258 1.116 130.994202 0.862 131.00119 0.327 131.007523 0.178 158.976196 0.187 171.98407 0.138 173.523438 0.131 184.033997 0.22 217.995239 0.235 219.003052 0.205 253.971771 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010140438 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140438 SCANS=10714 42.997391 1.938 42.999813 1.749 69.044487 7.027 130.971436 72.069 130.99408 0.462 173.522079 0.552 199.008972 9.32 255.008774 0.32 288.940308 0.562 386.871918 0.658 386.988251 100.0 387.078644 0.399 387.106354 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010140439 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140439 SCANS=10715 44.979481 0.119 69.044411 4.626 81.044388 0.137 82.052223 0.167 86.999184 0.127 94.995018 0.159 96.002937 0.103 130.97139 100.0 130.98114 1.424 130.989349 0.971 130.99437 0.9 131.001205 0.313 131.007629 0.148 158.976364 0.183 171.984314 0.115 173.524323 0.157 199.009262 0.373 217.995193 0.256 219.002563 0.115 252.96431 0.194 253.972183 0.335 288.940887 0.132 386.989716 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010140440 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140440 SCANS=10716 44.979301 0.381 68.979088 0.258 69.044411 3.589 72.983742 0.285 78.940186 0.594 81.044289 0.26 82.052162 0.336 86.999229 0.545 94.994781 0.581 96.002556 0.381 130.947906 0.472 130.971344 100.0 130.981064 1.491 130.989258 1.116 130.994232 0.862 131.00119 0.327 131.007523 0.178 158.976196 0.187 171.98407 0.138 184.033997 0.22 217.995239 0.235 219.003052 0.205 253.971771 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010140441 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140441 SCANS=10717 42.997391 1.938 42.999813 1.749 69.044525 7.027 130.971466 72.069 130.99408 0.462 199.009003 9.32 255.008774 0.32 288.940308 0.562 386.871918 0.658 386.98822 100.0 387.078644 0.399 387.106354 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010140442 PEPMASS=386.989 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=MCE-DRUG NAME=tioconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1 INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140442 SCANS=10718 44.979481 0.119 69.044411 4.626 81.044388 0.137 82.052223 0.167 86.999184 0.127 94.995018 0.159 96.002937 0.103 130.97139 100.0 130.98114 1.424 130.989349 0.971 130.9944 0.9 131.001205 0.313 131.007629 0.148 158.976364 0.183 171.984314 0.115 173.524689 0.151 199.009262 0.373 217.995193 0.256 219.002563 0.115 252.96431 0.194 253.972183 0.335 288.940887 0.132 386.989716 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010140443 PEPMASS=395.186 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=MCE-DRUG NAME=triamcinolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140443 SCANS=10719 43.017643 10.396 51.022884 6.088 55.017593 13.843 55.053982 4.285 63.0228 2.819 65.038429 4.021 67.053856 5.88 69.03315 10.15 69.044243 3.6 74.014969 3.286 76.030571 2.01 77.038437 4.693 78.046219 3.483 79.05394 8.96 81.06958 9.502 83.048752 3.993 86.014961 1.675 87.022766 3.503 87.043541 7.986 89.038399 2.584 91.053993 13.356 93.069473 8.49 95.048897 15.076 95.085114 5.382 98.014893 3.744 99.022758 1.991 102.046227 6.679 103.05407 4.363 104.061829 2.527 105.04454 2.048 105.069557 40.035 107.048897 4.927 107.08535 3.229 109.064323 8.415 111.022781 2.717 113.038368 2.001 115.038513 3.378 115.054077 14.386 117.069534 5.349 119.085266 11.842 121.064423 34.969002 122.014877 5.386 123.022659 2.008 125.05928 6.115 126.046165 10.51 128.061752 7.908 129.069458 6.249 131.048935 8.849 131.085144 8.77 132.056808 11.548 132.968399 10.297 133.06459 5.971 133.971542 6.048 134.964218 37.446999 135.080048 11.413 137.038452 2.014 137.059464 8.037 138.994125 5.894 139.054001 5.021 141.054382 3.149 141.069626 3.964 142.077408 3.976 143.085297 16.556 145.064667 14.078 145.100708 3.992 147.080185 67.983002 149.038544 1.605 149.709229 4.62 149.713303 2.539 149.715775 6.596 149.718521 3.522 150.046219 21.934 151.05394 3.907 151.074982 5.651 152.061829 67.318001 153.069656 6.704 155.069977 7.595 155.085007 9.928 157.10112 5.446 158.072403 4.143 159.079971 23.386 160.088226 3.128 161.05928 3.113 161.095795 6.855 163.075256 2.971 165.069702 11.737 166.077438 4.038 167.085419 5.92 169.064117 5.214 169.101089 4.841 171.080231 28.872999 171.116898 5.223 173.080612 3.491 173.095963 10.477 173.521591 2.548 173.523849 5.31 173.52623 3.053 173.532501 2.972 177.069763 3.774 178.077499 6.659 179.085373 8.089 180.093079 4.786 181.06459 9.121 181.101181 6.018 182.072403 3.222 182.109253 1.623 183.08046 6.047 185.095764 17.055 187.054077 2.88 187.075104 14.548 187.112274 3.609 189.06958 14.111 190.077484 9.518 191.085281 20.802 192.093094 24.216999 193.100998 5.903 194.072342 4.958 195.080185 20.746 195.116425 5.686 196.015732 7.489 196.088165 7.708 197.095947 12.44 197.13176 3.362 199.11142 10.364 200.061752 4.035 201.069824 1.709 202.077423 9.806 203.085251 3.036 204.093246 3.981 205.100967 7.06 206.109222 3.007 207.08017 6.409 207.116547 10.679 208.088074 17.9 209.095947 17.365 209.132263 2.456 210.103806 20.622 211.111649 10.881 213.043259 2.977 213.069763 2.99 213.09111 3.262 213.12738 23.371 215.085327 2.717 219.0802 2.094 219.116577 3.572 221.095871 7.253 221.132645 3.251 222.103851 15.341 223.111603 47.376999 223.147751 1.517 224.061676 3.834 224.1194 13.953 225.06955 2.131 225.09082 2.35 225.127197 100.0 226.077515 17.09 227.085266 4.548 227.143188 4.206 228.093094 4.276 229.064697 2.147 229.100967 3.852 230.108032 3.069 231.080261 8.647 232.088043 1.637 233.095978 3.317 233.132355 2.954 234.103271 4.149 235.111694 11.719 236.119095 2.47 237.090836 2.089 237.127274 45.493999 239.085281 1.955 239.143082 16.493999 241.101196 1.606 241.122437 7.271 242.072372 3.387 245.095978 6.919 246.103455 5.095 247.112213 4.711 247.148895 3.203 248.119919 5.412 249.127258 8.378 251.107178 3.041 251.143143 11.489 253.122452 7.879 253.157898 5.567 255.137939 3.329 260.118256 3.24 261.127411 11.322 262.135101 4.449 263.143005 23.232 265.123138 3.393 265.158691 6.759 267.138092 3.947 273.128723 2.97 275.143341 17.223 277.121735 4.219 279.138123 13.269 280.145569 4.566 281.154022 11.026 291.138153 7.871 293.1539 19.944 295.133179 3.407 297.148071 4.498 303.137939 9.3 309.148956 5.683 311.164337 13.484 321.14859 24.440001 327.159302 4.136 339.159027 25.040001 357.169647 45.478001 375.179474 7.952 394.980713 7.82 END IONS BEGIN IONS TITLE=CCMSLIB00010140444 PEPMASS=395.186 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=MCE-DRUG NAME=triamcinolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140444 SCANS=10720 43.017643 15.003 55.017593 19.976999 55.053982 6.183 67.053856 8.485 69.03315 14.648 69.044243 5.196 79.053841 12.93 81.06958 13.713 83.048752 5.762 87.043541 11.525 91.053894 15.755 93.069473 12.253 95.048836 21.757 95.085114 7.766 105.069427 57.775002 107.048836 5.357 107.08535 4.659 109.064323 12.145 115.038513 4.875 117.069397 7.72 119.085152 15.338 121.064423 50.465 125.05928 8.824 128.061691 11.412 129.069458 9.019 131.085144 12.656 132.968399 14.86 133.06459 8.617 133.971542 8.728 134.964218 54.041 135.080048 16.469999 137.059464 11.598 138.994125 8.505 141.054382 4.545 141.069595 5.721 142.077408 5.738 143.085297 23.892 145.064667 20.316999 145.100708 5.762 147.080124 85.307999 149.709229 6.668 149.715683 6.751 151.074982 8.155 155.069977 10.961 155.084976 14.328 157.10112 7.86 158.072403 5.978 159.079971 33.749001 160.088226 4.514 161.05928 4.492 161.095795 9.893 163.075256 4.287 165.069992 7.334 166.077454 4.38 167.085541 7.134 169.064117 7.524 169.101166 6.987 171.080231 41.667 171.116898 7.537 173.080612 5.037 173.095963 15.12 173.532501 4.289 178.077286 4.574 179.08548 11.44 180.093002 5.485 181.101212 8.684 182.072449 4.65 183.080536 8.727 185.095764 24.613001 187.075104 20.995001 187.112274 5.208 190.077774 5.006 191.085037 5.73 192.09288 14.399 193.101028 8.518 195.080124 13.29 195.11618 8.206 196.015732 10.808 196.088196 11.124 197.096008 17.952999 197.131531 4.851 199.11142 14.956 204.093246 5.745 205.101074 8.439 206.109222 4.339 207.116531 13.074 208.088043 15.768 209.096085 25.059999 210.103882 19.576 211.111649 15.703 213.043259 4.297 213.09111 4.708 213.12738 33.727001 219.116638 5.155 221.09584 10.467 221.132645 4.692 222.104065 18.139999 223.11174 36.171001 224.119659 11.871 225.127258 100.0 227.143188 6.07 230.108032 4.429 233.096405 4.787 233.132355 4.263 234.103271 5.987 235.111771 16.912001 237.127441 51.459999 239.143082 23.802999 241.122437 10.494 245.096161 8.967 246.103455 7.352 247.112213 6.798 247.148895 4.622 248.119919 7.81 249.127258 12.09 251.107178 4.388 251.143143 16.579 253.122452 11.37 253.157898 8.034 255.137939 4.804 260.118256 4.676 261.127411 16.34 262.135101 6.421 263.143005 33.527 265.123138 4.896 265.158691 9.754 267.138092 5.696 273.128723 4.286 275.143341 24.856001 277.121735 6.088 279.138123 19.149 280.145569 6.589 281.154022 15.912 291.138153 11.359 293.1539 28.781 295.133179 4.917 297.148071 6.491 303.137939 13.421 309.148956 8.201 311.164337 19.459999 321.14859 35.271 327.159302 5.968 339.159027 36.136002 357.169647 65.632004 375.179474 11.477 394.980713 11.285 END IONS BEGIN IONS TITLE=CCMSLIB00010140445 PEPMASS=395.186 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=MCE-DRUG NAME=triamcinolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140445 SCANS=10721 43.017658 17.587 55.017605 23.417999 55.053982 7.248 67.053856 9.947 69.03315 17.171 79.053841 15.157 81.06958 16.075001 83.048752 6.755 87.043541 5.511 91.053894 18.468 93.069504 14.363 95.048836 25.504 95.085114 9.104 105.06945 67.725998 107.048836 6.28 107.08535 5.462 109.064308 14.236 117.069397 9.049 119.085152 17.98 121.064423 59.155998 125.059135 7.337 128.061691 13.377 129.069458 10.572 131.084991 14.836 132.968445 17.419001 133.064682 6.919 133.97139 10.231 134.964233 63.348999 135.080093 19.306999 137.060394 5.405 138.994125 9.97 141.069595 6.706 142.077408 6.726 143.085358 28.007 145.064575 23.816 145.100708 6.754 147.080139 100.0 149.715683 7.914 155.084976 16.796 157.10112 9.214 158.072403 7.008 159.080017 39.561001 160.088226 5.292 161.095627 8.128 165.069992 8.597 166.077454 5.134 167.085541 8.363 169.064117 8.82 169.101166 8.19 171.080292 48.842999 173.095901 17.724001 178.077286 5.362 179.08548 13.41 180.093002 6.429 181.101212 10.18 182.072449 5.45 183.080536 10.23 185.095871 18.502001 187.075089 12.125 190.077774 5.869 191.085037 6.717 192.09288 16.879 193.101028 9.985 195.080124 15.579 195.11618 9.619 196.088196 13.04 197.096008 21.044001 197.131454 5.5 199.112061 6.191 204.093246 6.734 205.101074 9.892 206.109222 5.087 207.116638 15.326 208.088043 18.483999 209.096191 29.375 210.103882 22.947001 211.111618 13.121 213.127625 10.732 219.116638 6.043 221.095917 12.27 221.132828 5.415 222.104065 21.264 223.111832 21.528 224.119675 13.915 225.126984 16.179001 230.108032 5.191 233.096405 5.611 234.103271 7.019 235.111893 14.152 237.127411 13.155 239.14183 5.737 245.096161 10.512 246.103455 8.618 247.112015 7.969 248.119919 9.155 260.118408 5.482 261.12738 5.262 263.1427 5.338 END IONS BEGIN IONS TITLE=CCMSLIB00010140446 PEPMASS=395.186 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=MCE-DRUG NAME=triamcinolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140446 SCANS=10722 43.017601 5.922 55.017567 7.5 69.044243 5.196 87.043571 11.525 93.069412 5.649 95.048637 5.364 105.069389 37.318001 109.064346 8.873 115.038521 4.875 121.064392 17.523001 125.059212 8.824 131.08548 6.077 132.968323 8.84 133.064529 8.617 133.97171 7.472 134.964172 34.028 135.079956 11.032 137.059174 11.598 143.085052 6.59 145.065018 5.22 147.080154 63.041 151.074768 8.155 155.070251 6.511 159.079956 13.375 161.05928 4.492 161.095901 9.893 163.075256 4.287 171.080139 28.222 171.116898 7.537 173.095901 14.418 173.532501 4.289 185.095795 24.613001 187.075043 20.995001 187.112274 5.208 196.015945 6.796 197.09613 14.467 197.131592 4.851 199.111374 14.956 207.116257 5.319 209.09613 10.52 211.111664 15.703 213.09111 4.708 213.12735 33.727001 221.095734 6.58 221.132462 4.692 223.111862 36.171001 224.11972 11.452 225.127319 100.0 227.142883 6.07 233.132355 4.263 235.111847 16.912001 237.127533 51.459999 239.143173 23.802999 241.122986 9.441 247.112503 4.678 247.148895 4.622 249.127335 12.09 251.107178 4.388 251.142868 16.579 253.122406 9.395 253.158249 8.034 260.118073 4.368 261.127655 16.34 262.135529 5.75 263.143188 33.527 265.159027 9.754 267.138428 5.696 273.128723 4.286 275.143372 24.856001 279.138519 17.211 280.145569 6.589 281.154266 12.798 291.138092 9.903 293.154114 20.719 295.133179 4.917 297.149078 5.591 303.138062 12.296 309.149384 6.572 311.165466 7.347 321.148499 14.683 339.159546 14.738 357.169922 18.503 394.980988 5.703 END IONS BEGIN IONS TITLE=CCMSLIB00010140447 PEPMASS=395.186 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=MCE-DRUG NAME=triamcinolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140447 SCANS=10723 87.04348 7.657 95.049072 4.753 105.069412 24.677 115.038506 5.229 121.064507 10.177 125.05954 6.271 134.964233 10.124 135.080078 8.799 137.059311 7.455 141.054382 5.15 147.080063 47.556999 149.709229 7.556 151.075211 8.692 155.069824 12.421 159.079819 8.572 161.095795 8.68 171.080261 14.555 173.080612 5.708 173.096146 9.724 185.095673 27.017 187.07518 22.961 196.01561 12.247 197.09584 10.856 199.111053 8.871 209.095657 8.193 211.111679 11.962 213.043259 4.869 213.127304 25.201 223.111557 35.346001 224.119568 9.119 225.127228 100.0 227.14357 5.385 235.111557 15.131 237.12735 48.289001 239.143402 13.074 241.121948 11.891 249.127136 7.357 251.14357 11.88 253.122498 12.885 253.157349 5.676 255.137939 5.444 261.127075 11.607 262.134735 7.276 263.142792 23.85 265.123138 5.549 265.158295 9.073 267.137695 5.525 275.14328 23.889999 277.121735 6.899 279.137756 21.700001 281.153809 18.031 291.138184 12.872 293.153748 32.615002 297.147217 7.356 303.137848 15.208 309.148621 9.294 311.16391 22.052 321.148621 39.967999 327.159302 6.763 339.158813 40.949001 357.169586 74.373001 375.179474 13.005 394.98056 12.788 END IONS BEGIN IONS TITLE=CCMSLIB00010140448 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140448 SCANS=10724 42.033676 0.388 43.226875 0.56 43.229092 0.604 51.004032 0.407 51.022888 0.272 56.049255 0.56 57.013409 0.746 58.061153 0.334 58.06477 67.640999 58.068798 4.259 58.072254 0.701 63.022835 0.209 75.003922 0.426 77.019547 0.386 81.013313 0.353 89.016319 0.342 95.048965 0.313 101.019554 1.748 107.028908 0.978 120.010757 0.317 127.034927 100.0 127.044388 1.751 127.052071 1.249 127.056702 0.872 127.06324 0.358 142.046371 0.247 149.709686 0.183 149.712448 0.358 149.714676 0.556 149.717224 0.577 149.719498 0.275 149.725021 0.083 168.061493 0.484 173.521103 0.323 173.524063 0.351 173.527023 0.092 180.025269 0.518 181.056747 0.227 184.092957 1.249 206.008026 0.267 268.035706 0.31 270.050385 1.27 331.996429 3.699 350.006775 4.182 389.054504 32.076 477.106812 3.407 END IONS BEGIN IONS TITLE=CCMSLIB00010140449 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140449 SCANS=10725 42.033676 0.388 43.226875 0.56 43.229202 0.604 56.049255 0.56 58.061153 0.334 58.064735 67.640999 58.068798 4.259 58.072254 0.701 89.016319 0.342 101.019577 0.483 107.028633 0.332 120.010757 0.317 127.034897 100.0 127.044388 1.751 127.052071 1.249 127.056702 0.872 127.06324 0.358 142.046371 0.247 149.709335 0.183 149.714172 0.315 168.061493 0.484 173.520493 0.323 173.523056 0.34 180.025269 0.518 181.056747 0.227 184.092773 0.963 206.008026 0.267 268.035706 0.31 270.049927 0.253 331.996429 3.699 350.006714 4.182 389.054565 32.076 477.106812 3.407 END IONS BEGIN IONS TITLE=CCMSLIB00010140450 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140450 SCANS=10726 43.226875 1.314 43.22929 1.416 58.064865 100.0 58.070087 1.804 127.035004 1.557 149.709335 0.428 173.523026 0.798 184.092972 0.739 331.996796 1.574 350.006287 1.525 389.054626 75.218002 477.106812 7.988 END IONS BEGIN IONS TITLE=CCMSLIB00010140451 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140451 SCANS=10727 42.033676 0.388 56.049255 0.56 58.061153 0.334 58.0648 56.569 58.07008 1.413 58.07362 0.31 89.016319 0.342 101.019577 0.483 107.028633 0.332 120.010994 0.317 127.03492 100.0 127.044388 1.751 127.052071 1.249 127.056702 0.872 127.06324 0.358 142.046371 0.247 149.714172 0.315 168.061493 0.484 173.520493 0.323 180.025269 0.518 181.056747 0.227 184.093079 0.418 206.008026 0.267 268.035706 0.31 331.996735 0.492 350.006744 0.621 END IONS BEGIN IONS TITLE=CCMSLIB00010140452 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140452 SCANS=10728 43.229053 0.529 58.064602 100.0 58.068138 6.296 58.069706 3.092 58.071648 1.037 58.073601 0.446 120.010513 0.466 127.034607 8.635 173.523102 0.441 184.09259 1.424 270.049927 0.375 331.996338 5.469 350.006775 6.183 389.054413 21.111 END IONS BEGIN IONS TITLE=CCMSLIB00010140453 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140453 SCANS=10729 43.226875 1.314 43.22929 1.416 58.064865 100.0 58.068413 1.631 58.070087 1.804 58.071587 1.026 127.035004 1.557 149.709335 0.428 173.52388 0.676 184.092972 0.739 331.996796 1.574 350.006287 1.525 389.054596 75.218002 477.106812 7.988 END IONS BEGIN IONS TITLE=CCMSLIB00010140454 PEPMASS=477.107 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=MCE-DRUG NAME=AZD-5069 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1 INCHIAUX=QZECRCLSIGFCIO-RISCZKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140454 SCANS=10730 42.033676 0.388 56.049255 0.56 58.061153 0.334 58.0648 56.569 58.068253 1.149 58.07008 1.413 58.071659 0.51 58.07362 0.31 89.016319 0.342 101.019577 0.483 107.028633 0.332 120.010994 0.317 127.034912 100.0 127.044388 1.751 127.052071 1.249 127.056702 0.872 127.06324 0.358 142.046371 0.247 149.714172 0.315 168.061493 0.484 173.520493 0.323 180.025269 0.518 181.056747 0.227 184.093079 0.418 206.008026 0.267 268.035706 0.31 331.996735 0.492 350.006744 0.621 END IONS BEGIN IONS TITLE=CCMSLIB00010140455 PEPMASS=567.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Burixafor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 INCHI=InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33) INCHIAUX=QLVSJMZJSABWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140455 SCANS=10731 41.038544 1.756 55.054131 31.646999 58.064926 23.906 67.05407 2.575 70.064888 1.289 79.053986 1.56 83.085289 15.042 109.100975 1.409 110.071106 1.248 112.11174 9.268 126.076958 1.104 126.127419 5.097 138.127258 3.844 140.143112 100.0 149.708969 0.962 149.711365 1.797 149.714767 7.78 149.716629 5.919 149.718933 3.611 149.721573 1.837 149.723923 0.944 150.077118 2.485 152.092728 7.823 164.092865 1.212 164.143066 1.046 166.158524 3.366 173.515411 2.177 173.521759 2.546 173.524185 5.194 173.526489 2.267 178.062881 2.144 193.119431 1.544 195.134949 3.118 207.134872 1.358 249.170685 4.723 257.090546 2.096 260.187744 2.713 277.213928 4.804 289.213806 7.538 291.229156 2.42 301.213562 5.199 303.229919 3.102 317.244019 2.816 320.256989 2.12 330.240173 2.008 332.255829 18.246 334.272675 2.476 346.27124 17.041 358.271149 21.65 360.287476 4.794 384.229675 2.214 410.245178 2.253 416.349548 5.08 450.275482 2.786 457.375854 5.774 459.389099 2.217 521.347412 9.252 549.378052 4.746 567.389893 23.395 END IONS BEGIN IONS TITLE=CCMSLIB00010140456 PEPMASS=567.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Burixafor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 INCHI=InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33) INCHIAUX=QLVSJMZJSABWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140456 SCANS=10732 55.053963 4.543 58.064838 31.268999 83.085136 6.775 112.11174 12.358 126.127419 6.796 138.127258 5.125 140.143066 100.0 152.092712 10.431 166.158524 4.488 173.515411 2.903 173.52417 6.925 178.062881 2.858 195.134964 4.157 249.170685 6.297 257.090546 2.795 260.187744 3.617 277.213928 6.405 289.213806 10.051 291.229156 3.226 301.213715 6.932 303.229919 4.136 317.244019 3.754 320.256989 2.827 330.240723 2.585 332.255829 24.329 334.272675 3.301 346.27124 22.722 358.27124 28.867001 360.287476 6.392 384.229675 2.951 410.245178 3.004 416.349548 6.774 450.275482 3.715 457.375854 7.699 459.389099 2.957 521.347412 12.337 549.378052 6.328 567.389893 31.194 END IONS BEGIN IONS TITLE=CCMSLIB00010140457 PEPMASS=567.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Burixafor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 INCHI=InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33) INCHIAUX=QLVSJMZJSABWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140457 SCANS=10733 55.053963 4.543 58.064827 31.268999 83.085136 6.775 112.111755 12.358 126.127411 6.796 138.127258 5.125 140.143066 100.0 152.092712 10.431 166.158524 4.488 173.525513 3.097 178.062881 2.858 195.134964 4.157 257.090546 2.795 260.187744 3.617 277.213928 6.405 289.213806 10.051 291.229156 3.226 301.21344 6.932 303.229919 4.136 317.244019 3.754 320.256134 2.611 330.240723 2.585 332.255707 24.329 334.272675 3.301 346.271179 22.722 358.271332 28.867001 360.28714 6.392 416.349396 6.774 457.376617 4.191 END IONS BEGIN IONS TITLE=CCMSLIB00010140458 PEPMASS=567.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Burixafor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 INCHI=InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33) INCHIAUX=QLVSJMZJSABWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140458 SCANS=10734 173.523575 22.198999 249.171005 20.186001 567.390198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140459 PEPMASS=567.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Burixafor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 INCHI=InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33) INCHIAUX=QLVSJMZJSABWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140459 SCANS=10735 58.064957 4.371 112.111694 4.828 126.127426 7.484 140.143066 100.0 173.515411 4.299 249.170349 8.978 301.214325 4.558 320.257751 4.187 332.255981 24.870001 346.271301 27.309999 358.271057 20.368 360.288086 4.965 384.229675 4.371 410.245178 4.448 416.349762 8.263 450.275482 5.501 457.375427 11.401 459.389099 4.378 521.347412 18.268999 549.378052 9.37 567.38678 4.425 END IONS BEGIN IONS TITLE=CCMSLIB00010140460 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140460 SCANS=10736 42.033863 2.092 56.049221 11.235 66.033714 3.542 70.064796 29.142 82.064659 9.725 84.080307 37.477001 94.064629 4.175 96.080391 13.476 97.075623 10.665 98.096001 100.0 107.060036 7.427 111.091171 13.529 120.055367 8.793 121.075508 18.725 123.091393 3.831 126.091034 5.527 134.070999 8.157 146.07106 6.313 148.086578 12.743 148.111481 3.399 149.094421 8.696 149.700928 1.515 149.705917 2.949 149.709045 1.55 149.71109 5.572 149.714813 16.336 149.718658 15.931 149.72168 4.552 149.72496 3.016 149.728607 1.692 160.086624 5.487 160.111755 5.45 162.102158 13.033 162.127792 3.267 173.512482 3.231 173.516708 3.242 173.521301 2.113 173.523346 9.107 173.526337 7.389 173.530914 6.004 174.102234 4.704 188.106628 9.774 189.113129 2.313 190.120941 19.391001 197.070648 3.909 198.078339 4.582 203.128693 14.015 213.089493 21.848 217.144592 32.519001 218.152206 13.933 236.081772 14.264 237.089432 8.4 238.097137 15.233 239.105499 6.217 247.155075 15.35 248.162674 3.914 282.087097 9.257 330.133331 3.225 361.203308 3.576 371.185242 6.05 382.178925 11.19 398.185089 3.539 399.18161 19.937 413.206543 4.414 647.344604 81.806999 665.355469 45.987 END IONS BEGIN IONS TITLE=CCMSLIB00010140461 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140461 SCANS=10737 56.049221 11.235 70.064743 29.142 82.064659 9.725 84.080307 37.477001 94.064629 4.175 96.080315 13.476 97.075623 10.665 98.096001 100.0 107.060036 7.427 111.091171 13.529 120.055267 8.793 121.075478 18.725 123.091393 3.831 126.090981 5.527 134.070969 8.157 146.07106 6.313 148.086502 12.743 148.111481 3.399 149.09436 8.696 160.086563 5.487 160.111755 5.45 162.102112 13.033 162.127792 3.267 173.512482 3.231 173.516708 3.242 173.523651 9.107 173.530914 6.004 174.102234 4.704 188.106628 9.774 190.120865 19.391001 197.070648 3.909 198.078339 4.582 203.128647 14.015 213.089493 21.848 217.144592 32.519001 218.152039 13.933 236.081772 14.264 237.089432 8.4 238.097137 15.233 239.105499 6.217 247.154968 10.752 248.162277 3.914 282.087097 9.257 330.133331 3.225 361.203308 3.576 371.185242 6.05 382.178925 11.19 398.185089 3.539 399.18161 19.937 413.206543 4.414 647.344604 81.806999 665.355469 45.987 END IONS BEGIN IONS TITLE=CCMSLIB00010140462 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140462 SCANS=10738 56.049221 11.235 70.064743 29.142 82.064659 9.725 84.080307 37.477001 94.064629 4.175 96.080315 13.476 97.075623 10.665 98.096001 100.0 107.060036 7.427 111.091171 13.529 120.055267 8.793 121.075478 18.725 123.091393 3.831 126.090981 5.527 134.070969 8.157 146.07106 6.313 148.086502 12.743 148.111481 3.399 149.09436 8.696 160.086563 5.487 160.111755 5.45 162.102112 13.033 162.127792 3.267 173.512482 3.231 173.530914 6.004 174.102234 4.704 188.106628 9.774 190.120865 19.391001 197.070648 3.909 198.078339 4.582 203.128647 14.015 213.089493 21.848 217.144592 32.519001 218.151749 4.841 236.081772 14.264 237.089432 8.4 238.097137 15.233 239.105499 6.217 247.155258 7.219 282.087097 9.257 330.133331 3.225 361.203308 3.576 371.185242 6.05 382.178925 11.19 398.185089 3.539 399.181702 14.243 413.206543 4.414 END IONS BEGIN IONS TITLE=CCMSLIB00010140463 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140463 SCANS=10739 173.523834 11.132 218.152145 17.031 247.154785 13.143 248.162277 4.784 399.181519 24.371 647.34436 100.0 665.355103 6.735 END IONS BEGIN IONS TITLE=CCMSLIB00010140464 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140464 SCANS=10740 173.516708 7.051 173.523483 19.603001 647.345154 76.281998 665.35553 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140465 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140465 SCANS=10741 56.049221 11.235 70.064743 29.142 82.064659 9.725 84.080307 37.477001 94.064629 4.175 96.080315 13.476 97.075623 10.665 98.095993 100.0 107.060036 7.427 111.091171 13.529 120.055267 8.793 121.075478 18.725 123.091393 3.831 126.090981 5.527 134.070969 8.157 146.07106 6.313 148.086502 12.743 148.111481 3.399 149.09436 8.696 160.086563 5.487 160.111755 5.45 162.102112 13.033 162.127792 3.267 173.512314 3.174 173.530777 6.004 174.102234 4.704 188.106628 9.774 190.120865 19.391001 197.070648 3.909 198.078339 4.582 203.128647 14.015 213.089493 21.848 217.144592 32.519001 218.151749 4.841 236.081772 14.264 237.089432 8.4 238.097137 15.233 239.105499 6.217 247.155258 7.219 282.087097 9.257 330.133331 3.225 361.203308 3.576 371.185242 6.05 382.178925 11.19 398.185089 3.539 399.181702 14.243 413.206543 4.414 END IONS BEGIN IONS TITLE=CCMSLIB00010140466 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140466 SCANS=10742 173.522934 11.132 218.152145 17.031 247.154785 13.143 248.162277 4.784 399.181519 24.371 647.34436 100.0 665.355103 6.735 END IONS BEGIN IONS TITLE=CCMSLIB00010140467 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fenebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1 INCHI=InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1 INCHIAUX=WNEODWDFDXWOLU-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140467 SCANS=10743 173.523483 19.603001 647.345154 76.281998 665.355347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140468 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140468 SCANS=10744 42.033787 0.865 44.049332 9.67 44.051571 0.332 54.033695 2.166 55.0415 7.831 56.049358 0.504 57.057182 0.278 71.060066 0.329 77.038223 0.397 83.060097 0.769 84.061264 0.407 84.06797 100.0 84.073524 2.231 84.077026 1.623 84.079735 0.918 84.08313 0.421 85.075851 4.661 90.033493 0.576 95.04882 0.418 104.049164 0.897 105.056976 0.383 106.064835 1.664 111.054985 0.327 117.057037 0.51 118.06488 0.531 126.010185 0.781 131.06012 1.174 132.067947 1.345 133.052063 0.453 133.075821 0.297 140.025909 0.75 141.033875 0.932 142.052567 0.324 144.020828 0.872 144.067993 0.613 145.075882 0.621 146.059814 0.526 146.070999 0.623 147.067657 1.319 147.078735 0.409 149.700928 0.419 149.70842 0.36 149.710358 0.473 149.713852 0.672 149.716354 0.505 149.719254 0.53 149.721924 0.387 149.729248 0.469 152.025955 0.581 153.033829 0.371 154.005157 2.726 154.041397 0.509 158.083847 0.276 159.091492 2.269 160.086731 0.385 161.070816 0.596 167.037048 2.248 168.021164 0.345 169.028946 0.971 172.086807 0.291 173.522202 0.356 173.524521 0.291 173.527115 0.32 174.079483 0.278 174.102585 1.745 175.073517 0.365 175.110397 1.299 176.118942 0.193 180.020935 0.457 181.028931 3.08 183.032608 0.356 185.094772 0.561 186.102493 3.444 187.086563 0.757 187.110397 1.512 188.081848 0.749 195.032013 8.507 196.039825 4.8 197.047852 0.599 202.097473 2.251 203.105347 5.587 204.113205 1.407 207.032333 0.686 208.063721 0.455 209.047729 5.541 210.055588 1.455 222.055374 2.241 222.079437 6.035 224.058746 1.636 238.074493 1.15 239.082138 37.640999 254.096756 0.309 282.090607 0.208 318.067627 20.712 END IONS BEGIN IONS TITLE=CCMSLIB00010140469 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140469 SCANS=10745 42.033787 0.865 44.049397 2.954 54.033695 2.166 55.041508 7.831 56.049358 0.504 57.057182 0.278 71.06015 0.329 83.060097 0.769 84.061264 0.407 84.067986 100.0 84.073524 2.231 84.077026 1.623 84.079735 0.918 84.08313 0.421 85.075851 4.661 111.055008 0.318 154.005325 1.821 159.0914 0.406 161.071014 0.331 169.029312 0.288 173.522202 0.328 173.524811 0.291 174.102737 1.745 175.11058 1.299 176.118942 0.193 181.029083 0.977 186.10257 0.769 187.08667 0.46 188.081818 0.442 195.032028 3.747 196.039932 1.764 197.047974 0.554 202.097427 0.811 203.105362 5.587 204.113266 1.34 207.03215 0.36 208.063721 0.455 209.047791 1.737 210.055481 0.616 222.055176 0.468 222.079346 1.84 224.058838 1.387 238.074478 0.434 239.082108 37.640999 254.096756 0.309 282.090607 0.208 318.067627 20.712 END IONS BEGIN IONS TITLE=CCMSLIB00010140470 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140470 SCANS=10746 42.033787 0.865 44.049381 2.954 54.033669 2.166 55.041489 7.831 56.049358 0.504 57.057182 0.278 71.06015 0.329 83.060097 0.769 84.061264 0.407 84.067917 100.0 84.073669 2.231 84.076889 1.623 84.079597 0.918 84.08313 0.421 85.075775 2.807 111.054947 0.318 154.005325 1.821 159.0914 0.406 161.071014 0.331 169.029312 0.288 174.102676 1.745 181.029083 0.977 186.102676 0.769 187.086777 0.46 188.081726 0.403 195.032059 3.747 196.039978 1.764 202.097519 0.811 203.104721 0.289 204.112991 0.616 207.032059 0.36 209.047714 1.737 210.055389 0.616 222.054657 0.38 222.079712 0.652 224.059006 0.554 238.074814 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010140471 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140471 SCANS=10747 44.0495 0.653 54.033989 0.292 55.041725 0.986 84.068069 100.0 84.073364 1.852 84.077316 1.099 84.079926 0.926 85.075897 6.811 111.055099 0.297 173.524811 0.426 174.102859 1.118 175.110596 1.898 176.118942 0.282 186.102097 0.264 187.086502 0.384 188.081894 0.646 195.032043 4.338 196.039856 1.901 197.047974 0.81 202.097336 1.178 203.105347 8.164 204.113205 1.958 207.032257 0.461 208.063721 0.665 209.047989 1.014 210.055588 0.765 222.055588 0.684 222.0793 2.689 224.058777 2.026 238.074265 0.635 239.082077 55.008999 254.096756 0.451 282.090607 0.304 318.067444 8.914 END IONS BEGIN IONS TITLE=CCMSLIB00010140472 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140472 SCANS=10748 84.068039 75.245003 84.073166 1.038 85.075851 10.318 173.522202 1.039 175.11055 1.126 195.031876 3.154 203.105438 9.321 204.113678 1.819 222.078934 1.314 239.082153 100.0 318.067688 65.668999 END IONS BEGIN IONS TITLE=CCMSLIB00010140473 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140473 SCANS=10749 42.033787 0.865 44.049389 2.954 54.033665 2.166 55.041489 7.831 56.049358 0.504 57.057182 0.278 71.06015 0.329 83.060097 0.769 84.061264 0.407 84.067917 100.0 84.073677 2.231 84.076889 1.623 84.079597 0.918 84.08313 0.421 85.07579 2.807 111.054947 0.318 154.005295 1.821 159.0914 0.406 161.071014 0.331 169.029312 0.288 174.102676 1.745 181.029083 0.977 186.102676 0.769 187.086777 0.46 188.081726 0.403 195.032059 3.747 196.039978 1.764 202.097519 0.811 203.104721 0.289 204.112991 0.616 207.032059 0.36 209.048004 1.737 210.055389 0.616 222.054657 0.38 222.079712 0.652 224.059006 0.554 238.074814 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010140474 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140474 SCANS=10750 44.0495 0.653 54.033989 0.292 55.041725 0.986 84.068115 100.0 84.073364 1.852 84.077316 1.099 84.079926 0.926 85.075935 6.811 111.055099 0.297 173.524338 0.396 174.102859 1.118 175.110596 1.898 176.118942 0.282 186.102097 0.264 187.086502 0.384 188.081894 0.646 195.032043 4.338 196.039856 1.901 197.047974 0.81 202.097336 1.178 203.105377 8.164 204.113205 1.958 207.032257 0.461 208.063721 0.665 209.047989 1.014 210.055588 0.765 222.055588 0.684 222.07933 2.689 224.058716 2.026 238.074265 0.635 239.082077 55.008999 254.096756 0.451 282.090607 0.304 318.067413 8.914 END IONS BEGIN IONS TITLE=CCMSLIB00010140475 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140475 SCANS=10751 84.068077 75.245003 84.073166 1.038 85.075882 10.318 175.11055 1.126 195.031876 3.154 203.105469 9.321 204.113678 1.819 222.078934 1.314 239.082153 100.0 318.067596 65.668999 END IONS BEGIN IONS TITLE=CCMSLIB00010140476 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140476 SCANS=10752 41.038654 0.393 42.03389 2.913 43.054291 0.094 44.049519 0.391 44.979431 0.074 47.990276 0.099 50.015141 1.545 51.022949 0.869 52.018219 0.066 52.030766 1.236 53.013474 0.097 53.038593 0.447 53.50441 0.084 54.033829 0.123 55.017841 0.258 55.041645 0.071 55.054237 4.537 56.049484 11.486 57.069893 0.293 58.06501 7.093 58.068485 0.193 63.022923 0.511 63.985111 0.187 64.018173 0.084 65.038544 7.851 66.046356 0.069 67.041618 0.258 67.054153 1.154 68.049446 0.362 69.057304 0.468 69.069786 0.593 70.065033 2.812 70.994942 0.171 71.072929 0.132 72.080711 0.22 74.015076 0.284 75.022873 3.384 76.030708 2.795 77.038528 0.66 78.033783 0.208 78.046356 3.523 79.017769 0.505 79.041595 1.856 79.054176 0.231 79.979996 0.117 80.049431 0.403 81.033447 0.583 81.057228 0.212 82.065071 1.295 82.994942 0.211 83.072952 0.237 84.080704 28.572001 84.083282 0.292 84.08654 0.147 84.089363 0.166 86.005821 0.092 90.033798 0.148 91.017776 0.482 92.049416 0.725 93.069809 0.108 94.04126 0.264 94.065086 0.226 95.049103 1.203 96.044449 0.066 96.080727 0.124 97.088577 0.247 98.096329 10.686 98.98996 0.074 103.017853 0.083 104.025627 0.314 105.033424 0.324 105.044724 0.117 106.028732 0.106 106.041237 0.245 107.012718 1.336 107.036514 1.607 107.049065 0.276 108.020477 0.19 108.044319 2.407 109.028343 1.539 110.005867 0.217 110.096359 2.381 110.989845 0.103 112.107468 0.428 112.112022 100.0 112.115845 0.96 112.119156 0.592 112.1259 0.398 112.13002 0.316 116.049362 0.104 116.106903 1.208 119.012749 0.239 119.023979 0.507 120.044327 0.141 122.059944 0.196 123.007652 0.232 124.039238 0.117 124.052017 0.079 133.028305 0.563 134.036209 3.562 134.039337 0.077 135.031357 0.105 136.015579 0.074 138.984772 1.458 149.714706 0.289 149.717361 0.291 150.05484 0.132 151.038879 1.209 153.018097 0.138 154.979706 1.367 156.995377 0.114 166.026093 0.43 170.998535 0.818 173.523102 0.187 173.526001 0.181 174.022003 0.503 184.01767 1.221 200.985306 0.103 214.00502 0.196 214.007492 0.188 214.017044 37.428001 214.029327 0.27 217.004105 0.672 297.090607 0.09 342.052032 0.235 342.148315 35.733002 342.224182 0.154 342.24588 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010140477 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140477 SCANS=10753 42.033726 0.446 44.049438 0.398 55.054089 1.802 56.049309 2.947 58.06498 19.773001 58.068485 0.538 67.054024 1.296 69.069656 0.982 70.064804 1.176 82.064888 0.65 84.080521 24.330999 84.08654 0.41 84.089363 0.463 95.049217 0.412 98.096237 11.843 108.044083 0.547 110.096283 1.786 112.111931 100.0 112.119873 1.652 112.1259 1.108 112.13002 0.88 133.028107 0.492 134.03653 0.416 173.522675 0.523 173.526077 0.495 184.017944 0.868 214.017258 39.487999 342.052032 0.655 342.148315 99.612999 342.224182 0.429 342.24588 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010140478 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140478 SCANS=10754 42.033726 0.605 44.049438 0.539 55.054043 2.44 56.049252 3.991 58.064884 26.777 58.068485 0.728 67.053978 1.755 69.069603 1.33 70.064804 1.593 82.064888 0.88 84.080444 32.950001 84.086395 0.556 84.089363 0.627 95.049217 0.557 98.096138 16.038 108.044083 0.74 110.09623 2.418 112.111801 100.0 112.120201 1.745 112.1259 1.501 112.129654 0.855 133.028107 0.666 134.03653 0.563 173.522675 0.708 184.017944 1.175 214.017166 53.476002 END IONS BEGIN IONS TITLE=CCMSLIB00010140479 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140479 SCANS=10755 58.064796 0.683 112.111694 9.108 173.526337 0.475 214.01799 0.742 342.052032 0.658 342.148285 100.0 342.224182 0.431 342.24588 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010140480 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140480 SCANS=10756 55.054276 0.436 56.049465 1.018 58.065086 18.780001 67.054138 0.529 69.069763 0.549 84.080711 9.413 84.086693 0.394 98.096367 9.017 110.096397 0.859 112.112045 100.0 112.119614 1.652 112.13028 0.88 173.525818 0.495 214.017349 30.591 342.148712 6.13 END IONS BEGIN IONS TITLE=CCMSLIB00010140481 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140481 SCANS=10757 42.033726 0.605 44.049438 0.539 55.054043 2.44 56.049248 3.991 58.06488 26.777 58.068485 0.728 67.053978 1.755 69.069603 1.33 70.064804 1.593 82.064888 0.88 84.080444 32.950001 84.086395 0.556 84.089363 0.627 95.049217 0.557 98.096146 16.038 108.044083 0.74 110.09623 2.418 112.111801 100.0 112.120201 1.745 112.1259 1.501 112.129654 0.855 133.028107 0.666 134.03653 0.563 184.017944 1.175 214.017181 53.476002 END IONS BEGIN IONS TITLE=CCMSLIB00010140482 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140482 SCANS=10758 58.064796 0.683 112.111687 9.108 173.526337 0.475 214.01799 0.742 342.052032 0.658 342.148285 100.0 342.224182 0.431 342.24588 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010140483 PEPMASS=342.148 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=MCE-DRUG NAME=sulpiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140483 SCANS=10759 55.054276 0.436 56.049465 1.018 58.065105 18.780001 67.054138 0.529 69.069763 0.549 84.080742 9.413 84.086693 0.394 98.09639 9.017 110.096397 0.859 112.112068 100.0 112.119614 1.652 112.13028 0.88 214.01738 30.591 342.148682 6.13 END IONS BEGIN IONS TITLE=CCMSLIB00010140484 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140484 SCANS=10760 57.069691 11.475 71.085434 6.525 76.018234 2.473 77.002151 8.744 88.01815 14.598 95.085495 5.686 100.018127 55.071999 102.033768 7.486 104.013084 3.561 112.01815 20.629 118.028664 27.493999 120.044296 2.792 127.02903 20.003 129.044662 20.912001 130.028732 13.862 130.040039 3.051 139.029037 22.068001 140.012955 3.49 149.701889 3.327 149.709045 5.792 149.714935 13.737 149.717361 11.88 149.723434 4.893 157.039597 15.904 158.023666 12.214 167.023987 11.944 168.008041 14.544 173.519684 6.537 173.523911 7.247 185.034668 20.436001 195.018997 13.723 196.002991 25.875999 213.029648 23.209999 214.013718 100.0 223.014038 35.915001 232.024567 40.303001 241.024551 82.977997 267.003815 12.517 269.02002 10.72 285.014893 34.941002 303.025787 16.733 313.27594 7.546 331.02063 49.556 END IONS BEGIN IONS TITLE=CCMSLIB00010140485 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140485 SCANS=10761 57.069691 11.475 71.085434 6.525 95.085495 5.686 167.023834 7.415 173.519684 6.537 173.523773 6.402 195.018982 13.723 196.00293 6.999 213.029648 17.014 214.013824 100.0 223.014435 21.872 232.024643 40.303001 241.024826 44.546001 269.02002 10.72 285.015259 34.941002 303.026154 16.733 313.27594 7.546 331.02063 49.556 END IONS BEGIN IONS TITLE=CCMSLIB00010140486 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140486 SCANS=10762 57.069633 10.971 167.023834 7.415 195.018982 13.723 196.00293 6.999 213.029648 17.014 214.013824 100.0 223.014328 21.872 232.024643 40.303001 241.024857 31.062 END IONS BEGIN IONS TITLE=CCMSLIB00010140487 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140487 SCANS=10763 57.069729 25.761 71.085464 12.894 95.085495 12.764 173.523773 14.372 223.014633 29.077 241.024673 100.0 269.020203 22.1 285.015137 78.438004 303.026001 37.563999 331.021149 21.888 END IONS BEGIN IONS TITLE=CCMSLIB00010140488 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140488 SCANS=10764 57.069721 15.087 71.085403 13.167 173.519684 13.192 241.025406 20.669001 269.019867 21.632999 285.015686 21.707001 303.026398 23.566999 313.27594 15.227 331.020538 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140491 PEPMASS=489.115 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=MCE-DRUG NAME=citicoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140491 SCANS=10767 45.033554 10.973 56.049515 2.271 58.065151 2.771 59.073021 0.723 60.080738 10.161 70.065048 0.623 71.072922 14.871 86.096367 61.410999 98.984161 29.281 104.106941 3.887 112.050331 2.86 124.999802 47.875 149.715637 3.364 173.518753 2.091 173.522842 2.541 173.526291 1.172 184.073486 100.0 226.082092 2.61 264.039703 41.483002 360.06134 4.944 378.072601 1.952 END IONS BEGIN IONS TITLE=CCMSLIB00010140492 PEPMASS=489.115 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=MCE-DRUG NAME=citicoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140492 SCANS=10768 60.080441 3.164 86.096115 13.121 104.106865 1.507 112.050331 3.284 124.999672 4.705 173.518753 2.401 173.522171 2.754 184.073502 100.0 226.082092 2.997 264.039703 47.630001 360.06134 5.676 378.072601 2.241 END IONS BEGIN IONS TITLE=CCMSLIB00010140493 PEPMASS=489.115 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=MCE-DRUG NAME=citicoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140493 SCANS=10769 60.080441 3.164 86.096115 13.121 104.106865 1.507 112.05024 3.284 124.999672 4.705 173.518753 2.401 184.073502 100.0 264.040588 1.944 END IONS BEGIN IONS TITLE=CCMSLIB00010140494 PEPMASS=489.115 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=MCE-DRUG NAME=citicoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140494 SCANS=10770 112.050499 3.86 173.52121 5.461 184.073349 54.730999 226.082016 6.292 264.03949 100.0 360.060242 4.655 END IONS BEGIN IONS TITLE=CCMSLIB00010140495 PEPMASS=489.115 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=MCE-DRUG NAME=citicoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140495 SCANS=10771 173.523087 15.756 184.073807 55.376999 226.082184 12.687 264.040161 100.0 360.061768 32.469002 378.072601 12.821 END IONS BEGIN IONS TITLE=CCMSLIB00010140496 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140496 SCANS=10772 43.01783 56.591999 43.019985 1.721 43.02216 0.484 44.049473 0.322 44.97937 1.713 45.03347 0.395 45.987175 2.372 46.994995 9.12 46.998665 0.197 48.990803 0.18 55.934433 0.279 56.049442 0.427 57.934765 4.113 58.065029 0.746 58.932632 3.562 59.072948 0.164 59.94046 0.5 60.080673 9.133 60.084167 0.167 61.010597 3.561 62.018421 13.754 62.024071 0.267 62.98983 3.7 63.021866 0.07 63.997673 0.396 64.014198 0.247 70.957779 0.436 71.072853 0.446 71.929283 0.071 72.937103 0.46 72.958397 0.168 73.956047 0.791 74.060043 0.207 74.927521 1.186 74.937431 0.292 75.935349 2.708 75.945312 0.314 76.94313 0.193 77.950974 0.428 78.013283 2.845 79.021111 9.113 80.024544 0.19 81.016922 0.199 86.096283 0.193 87.037292 0.387 87.0439 100.0 87.049934 0.913 87.053558 1.394 87.056183 1.05 87.059914 0.344 87.063225 0.181 90.904655 0.16 90.914818 0.182 90.947624 0.297 91.912514 1.207 91.966652 0.332 93.94593 1.524 104.920357 0.535 105.928261 0.074 105.946022 0.137 107.480141 0.182 108.925247 0.094 109.923073 0.74 111.956688 0.276 114.986244 0.246 115.486984 0.266 115.984947 0.634 116.485298 2.43 116.909096 0.182 117.477654 0.084 118.086243 0.556 118.905045 0.07 119.907471 1.436 122.930893 0.508 123.938965 0.167 123.991241 0.309 124.492455 0.277 124.991112 1.453 125.49057 7.078 133.996872 0.265 134.919754 0.215 136.91568 0.075 136.920273 0.325 136.998611 0.41 137.918091 2.213 137.928329 0.227 137.964279 0.074 138.92601 0.11 138.935913 0.318 138.975281 0.814 140.941147 0.156 146.060059 0.209 146.081497 0.321 146.11763 27.299 146.486969 0.383 147.980591 1.992 149.713776 0.069 149.716309 0.217 150.951019 0.478 150.972 0.158 151.943741 0.292 152.941605 3.613 152.951767 0.358 153.949249 2.506 153.959549 2.248 154.957336 0.668 154.962692 0.097 155.492386 0.582 155.928711 0.972 156.946854 0.223 167.953979 0.089 170.95224 1.372 171.960144 0.281 173.523834 0.085 END IONS BEGIN IONS TITLE=CCMSLIB00010140497 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140497 SCANS=10773 43.01783 56.591999 43.019985 1.721 43.02216 0.484 44.049473 0.322 44.979343 1.713 45.033428 0.395 45.987144 2.372 46.994957 9.12 46.998665 0.197 48.990768 0.18 55.934437 0.279 56.049408 0.427 57.934727 4.113 58.065029 0.746 58.932568 3.562 59.072948 0.164 59.940399 0.5 60.080673 9.133 60.084167 0.167 61.010548 3.561 62.018364 13.754 62.024071 0.267 62.989799 3.7 63.997627 0.396 64.014107 0.247 70.957741 0.436 71.072853 0.446 72.937088 0.441 72.958397 0.168 73.955986 0.791 74.927498 1.18 74.937256 0.29 75.935265 2.683 75.945312 0.314 76.943069 0.193 77.950798 0.253 78.013252 2.845 79.021088 9.113 80.024544 0.19 81.016869 0.199 86.096283 0.193 87.037292 0.387 87.0439 100.0 87.049934 0.913 87.053558 1.394 87.056183 1.05 87.059914 0.344 87.063225 0.181 90.904579 0.16 90.91494 0.182 90.947609 0.297 91.912468 1.207 91.966652 0.332 93.945915 1.524 107.480141 0.182 109.922997 0.74 111.956688 0.276 114.986244 0.246 115.486984 0.266 115.985054 0.634 116.485291 2.43 116.909004 0.182 118.08622 0.437 119.907494 1.12 122.930847 0.508 123.939049 0.167 123.991241 0.309 124.492455 0.277 124.991051 1.453 125.490562 7.078 133.996872 0.265 134.919724 0.215 136.920242 0.325 136.998611 0.41 137.918076 0.835 137.928574 0.227 138.935913 0.318 138.975281 0.814 140.941147 0.156 146.060059 0.209 146.081497 0.321 146.11763 27.299 146.486969 0.383 147.980591 1.992 150.951019 0.478 150.972 0.158 151.94368 0.292 152.94165 1.978 152.951859 0.358 153.949219 2.506 153.959625 2.248 154.957626 0.386 155.492386 0.582 155.928726 0.972 156.946854 0.223 END IONS BEGIN IONS TITLE=CCMSLIB00010140498 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140498 SCANS=10774 43.017826 100.0 43.019985 3.041 43.021057 2.183 43.02216 0.855 43.023388 0.468 44.049473 0.569 44.979343 3.027 45.033428 0.698 45.987148 4.191 46.994961 16.115999 46.998665 0.348 48.990768 0.318 55.934437 0.493 56.049408 0.755 57.934723 7.268 58.065029 1.319 58.932568 6.294 59.072948 0.29 59.940399 0.884 60.080688 3.122 61.010567 6.292 62.018394 13.085 62.989807 6.537 63.997658 0.699 70.957741 0.77 71.072853 0.789 72.937088 0.779 72.958397 0.297 73.955986 1.397 74.927498 2.084 74.937256 0.513 75.935265 4.742 75.945312 0.555 76.943069 0.341 77.950798 0.447 78.013298 0.881 79.021133 0.817 86.096397 0.322 87.043961 36.439999 87.049919 0.349 90.904579 0.282 90.91494 0.321 90.947609 0.525 91.912468 2.133 91.966652 0.587 93.945877 2.694 109.922997 1.308 111.956688 0.487 116.909004 0.322 119.907494 1.979 122.930878 0.485 123.939049 0.295 137.918076 1.475 137.928604 0.401 138.935913 0.562 153.959412 0.643 155.928589 0.602 156.946854 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010140499 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140499 SCANS=10775 43.017887 1.78 45.987148 0.486 46.994953 0.989 60.080681 10.235 60.084167 0.188 61.010567 1.503 62.018383 10.889 62.989815 1.283 78.01326 3.189 79.021103 10.213 80.024544 0.212 81.01696 0.223 86.096237 0.172 87.043922 100.0 87.050323 1.023 87.053543 1.369 87.056229 0.921 87.059959 0.366 107.480141 0.204 114.986244 0.276 115.486984 0.299 115.985054 0.711 116.485291 2.723 118.086281 0.441 122.930962 0.269 123.991302 0.286 124.492455 0.31 124.991272 1.629 125.490601 7.933 136.998642 0.303 137.918045 0.61 138.975281 0.912 146.059967 0.235 146.08165 0.36 146.117645 30.594 146.486969 0.43 147.980637 2.232 150.951111 0.535 150.972 0.177 151.94368 0.327 152.941681 2.217 152.951828 0.401 153.949265 2.809 153.959976 1.647 154.957504 0.433 155.492386 0.652 155.928833 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010140500 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140500 SCANS=10776 43.017845 2.95 45.987125 0.788 46.994934 1.429 57.934807 0.168 60.080658 7.935 61.010502 2.23 62.018337 13.754 62.024071 0.267 62.989769 1.554 63.997566 0.188 64.014107 0.247 78.013229 2.664 79.021065 6.523 81.016769 0.198 86.096214 0.193 87.037292 0.387 87.043861 100.0 87.049545 0.886 87.053566 1.394 87.056152 1.05 87.059868 0.344 87.063225 0.181 93.94632 0.15 118.086159 0.437 122.930771 0.508 123.991196 0.309 124.990601 0.724 125.490509 5.342 133.996872 0.265 134.919724 0.215 136.920242 0.325 136.998596 0.41 137.918076 0.732 137.928543 0.214 140.941147 0.156 146.060181 0.174 146.081299 0.232 146.117584 11.407 147.980408 0.428 150.950775 0.199 151.943695 0.242 152.941605 0.991 152.95192 0.211 153.948944 0.493 153.959442 2.248 154.957748 0.358 155.928741 0.972 END IONS BEGIN IONS TITLE=CCMSLIB00010140501 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=MCE-DRUG NAME=hyoscyamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 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-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-VFSICIBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140501 SCANS=10777 41.038654 5.673 42.033875 0.659 44.049496 1.35 50.015163 1.27 51.02298 28.65 52.030796 0.627 53.038605 1.752 55.054279 1.526 56.049416 0.597 57.057228 0.688 57.934807 0.304 58.065109 0.413 62.015114 0.55 63.02293 2.39 65.038574 27.944 67.041695 0.173 67.054153 25.316 67.05632 0.377 68.049393 2.408 70.064964 1.347 77.038544 19.417 77.041115 0.192 78.046394 1.48 79.054039 0.821 80.049446 0.511 81.05722 0.308 82.064941 2.47 83.072823 1.242 91.054192 64.473 91.056984 1.045 93.057266 0.378 93.069786 29.992001 93.072441 0.359 93.075905 0.389 94.065109 1.326 95.049103 17.323 95.072929 0.926 95.08548 3.414 96.080658 1.666 98.096344 0.533 102.046509 0.154 103.054153 3.502 105.044624 1.776 107.072876 0.192 108.080711 1.228 109.088654 0.679 121.064667 1.515 122.09639 0.584 124.106766 0.487 124.112015 100.0 124.114166 1.592 124.116302 0.879 124.119438 0.834 125.119659 1.044 137.928101 0.353 140.10704 0.6 142.12265 1.788 152.950943 0.391 170.917618 0.571 188.92804 0.882 248.93187 0.377 290.175507 40.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010140502 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=MCE-DRUG NAME=hyoscyamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 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-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-VFSICIBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140502 SCANS=10778 44.049427 1.87 53.038441 0.727 56.049324 0.806 57.057117 1.006 58.065094 0.866 65.038292 1.028 67.054008 14.476 68.049301 2.153 70.064903 2.824 77.038429 1.858 79.053917 1.722 82.064903 5.178 83.072792 2.603 91.054016 20.719999 93.069664 61.946999 93.075905 0.816 95.048943 10.753 95.072899 1.112 95.085335 4.014 96.080574 3.491 98.096344 1.117 103.054085 5.209 105.044472 2.157 109.088753 0.854 121.064629 3.175 124.111893 100.0 124.119438 1.748 125.119659 2.189 137.928101 0.74 140.10704 1.257 142.12265 3.747 152.950943 0.819 170.917618 1.196 188.92804 1.85 248.93187 0.791 290.175507 85.832001 END IONS BEGIN IONS TITLE=CCMSLIB00010140503 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=MCE-DRUG NAME=hyoscyamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 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-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-VFSICIBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140503 SCANS=10779 44.049427 3.018 53.038441 1.174 56.049324 1.302 57.057117 1.623 58.065094 1.398 65.038292 1.66 67.054008 23.368 68.049301 3.476 70.064919 4.558 77.038429 2.999 79.053917 2.78 82.064911 8.359 83.072784 4.202 91.054008 33.448002 93.069664 100.0 93.075905 1.316 95.048935 17.358 95.072899 1.795 95.08532 6.48 96.080574 5.636 98.096298 1.803 103.0541 8.409 105.044472 3.482 109.088753 1.378 121.064651 5.125 124.111938 78.528999 137.928101 1.194 140.10704 2.03 142.12262 6.049 END IONS BEGIN IONS TITLE=CCMSLIB00010140504 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=MCE-DRUG NAME=hyoscyamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 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-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-VFSICIBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140504 SCANS=10780 93.069473 2.203 124.111664 27.514999 170.917374 1.057 188.927887 2.155 248.93187 0.921 290.175446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140505 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=MCE-DRUG NAME=hyoscyamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 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-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-VFSICIBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140505 SCANS=10781 44.049427 1.092 67.054016 4.383 70.06488 1.459 82.06488 2.801 83.0728 1.154 91.054031 7.952 93.069664 50.620998 95.048958 2.315 95.08535 2.595 96.080582 1.949 98.096413 0.816 103.053986 0.991 121.064606 2.977 124.111923 100.0 124.119438 1.748 125.119659 2.189 142.122681 2.358 152.950943 0.819 170.917801 1.196 188.928299 1.138 290.176117 7.329 END IONS BEGIN IONS TITLE=CCMSLIB00010140506 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140506 SCANS=10782 42.033779 0.95 44.049435 0.922 45.906876 1.395 45.909481 2.322 53.038631 2.448 54.033878 4.003 65.038528 13.136 67.05423 2.173 68.049469 4.944 77.038574 1.089 78.033867 0.824 79.054024 3.477 80.049362 4.945 81.044731 1.109 91.054245 2.094 92.0494 5.424 93.057289 1.317 93.069901 0.536 94.064987 2.331 95.049133 1.809 96.044365 1.764 98.060089 0.878 100.075287 2.235 103.05426 0.835 104.049423 1.388 105.044586 1.626 105.05732 0.585 106.052696 0.609 106.064835 4.583 107.059883 1.234 110.059967 0.9 116.049469 0.615 117.044708 1.304 117.057327 0.851 118.052475 3.295 118.065254 0.878 119.06028 2.251 120.080582 1.294 121.075874 4.711 130.06517 0.719 131.060425 2.287 132.068161 2.094 133.075821 8.211 135.055328 1.609 143.048111 0.498 144.055649 27.487 145.076035 1.198 146.083954 0.647 147.091583 1.788 149.070526 1.066 149.704803 0.854 149.71109 1.172 149.71376 1.758 149.716187 3.118 149.718506 1.322 149.727386 0.912 156.055481 0.888 157.063538 0.472 158.071259 0.647 168.055679 0.908 173.517868 1.068 173.521683 1.616 173.524826 1.661 173.53299 0.862 179.060715 0.552 181.076553 0.593 191.117966 4.512 194.071472 0.944 196.087067 0.516 206.071808 0.596 207.079208 0.496 208.087219 4.877 210.10289 6.837 221.082397 2.427 223.09761 1.481 224.106018 5.332 233.082443 2.121 234.090256 1.173 235.098206 13.23 236.105972 10.357 237.113281 1.038 247.098053 0.703 248.094131 0.916 249.104889 2.034 249.113617 0.651 250.119064 1.226 251.117401 3.44 259.097992 0.591 261.113525 0.554 262.109375 2.558 263.11673 0.8 263.129272 11.568 264.124725 36.688999 264.137482 1.46 265.108704 1.866 265.132385 0.966 272.093689 0.516 274.109192 1.938 275.116852 0.66 276.125092 15.486 277.134277 2.973 278.141052 14.357 288.124542 0.79 289.132263 0.693 290.140747 29.462999 290.178314 0.906 292.120087 8.331 304.156586 9.201 305.164032 3.482 306.13501 1.052 320.15094 1.685 321.150665 1.308 334.166779 53.703999 335.174744 32.784 349.178528 1.194 350.161469 15.815 352.176971 10.197 366.139191 1.922 396.149994 3.394 413.175812 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140507 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140507 SCANS=10783 42.033779 0.95 44.049435 0.922 45.906876 1.395 45.909481 2.322 65.038353 6.34 68.049385 0.891 79.053947 3.477 80.049255 4.945 92.049263 4.751 93.05722 1.024 94.064781 1.898 98.060089 0.878 100.075287 2.235 104.049294 1.28 105.044411 1.626 106.064835 4.583 107.059883 1.234 110.059769 0.9 118.052422 3.295 119.060158 2.251 120.080467 1.294 121.07579 4.711 132.068115 1.67 133.075821 8.211 144.055542 16.136999 147.091553 1.173 149.070526 1.066 156.055252 0.888 173.517868 1.068 173.520721 1.616 173.53299 0.862 191.117966 4.512 208.087204 4.877 210.10289 6.837 221.082336 2.427 223.097534 1.481 224.106018 5.332 233.082382 2.121 234.090195 1.173 235.098251 13.23 236.105972 10.357 237.113022 1.038 248.094131 0.916 249.104889 2.034 250.119064 1.226 251.117401 3.44 262.109558 2.558 263.12912 6.492 264.124878 36.688999 265.108826 1.622 274.109344 1.155 276.125092 15.486 277.134277 2.973 278.141052 14.357 290.1409 29.462999 290.178314 0.906 292.120148 8.331 304.156586 9.201 305.164032 3.482 306.13501 1.052 320.15094 1.685 321.150665 1.308 334.166962 53.703999 335.174896 32.784 349.179291 1.194 350.161804 15.815 352.177002 10.197 366.139191 1.922 396.149994 3.394 413.175812 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140508 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140508 SCANS=10784 42.033779 2.588 44.049435 2.514 65.038353 17.281 68.049385 2.428 79.053947 9.478 80.049255 13.479 92.049263 12.948 93.05722 2.79 94.064781 5.174 98.060089 2.393 100.075287 6.091 104.049294 3.49 105.044411 4.433 106.064835 12.492 107.059883 3.365 110.059769 2.454 118.052422 8.982 119.060158 6.135 120.080467 3.528 121.07579 12.839 132.068115 4.551 133.075821 22.381001 144.055511 43.983002 147.091553 3.197 149.070526 2.905 156.055252 2.421 173.517868 2.91 173.521179 4.404 173.53299 2.35 191.11795 12.299 208.087128 13.292 210.102783 18.634001 221.082336 6.614 223.097534 4.037 224.106018 14.533 233.082382 5.782 234.090195 3.196 235.098236 36.060001 236.10582 28.229 237.113022 2.83 248.094131 2.497 249.104889 5.545 250.119064 3.342 251.117477 7.853 262.109558 6.973 263.128876 17.694 264.124725 100.0 265.108826 4.42 274.109344 3.147 276.124939 42.209 277.135284 8.104 278.140778 39.130001 290.140808 80.303001 290.178314 2.47 292.119934 22.707001 304.156372 25.079 305.16449 2.409 306.134399 2.867 320.150818 4.592 334.166595 80.101997 335.174988 10.615 350.161499 9.222 352.177063 4.903 END IONS BEGIN IONS TITLE=CCMSLIB00010140509 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140509 SCANS=10785 45.906876 1.395 45.909481 2.322 173.520828 1.516 334.166046 7.145 335.174347 4.417 350.16095 6.464 352.176239 4.171 396.149994 3.394 413.175751 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140510 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140510 SCANS=10786 133.07579 4.814 144.055679 4.96 173.520126 2.828 191.118011 4.747 208.087372 3.64 210.103302 3.028 235.098328 7.136 236.106232 10.95 251.117325 6.406 263.129578 6.627 264.125244 25.617001 276.125488 11.009 277.132751 3.564 278.141449 16.823999 290.141052 40.57 292.120422 10.307 304.156891 11.149 305.16391 6.483 306.13562 1.892 320.151154 2.134 321.150665 2.435 334.167267 100.0 335.174957 61.044998 349.179291 2.223 350.162201 29.448999 352.177307 18.988001 366.139191 3.579 413.177673 7.135 END IONS BEGIN IONS TITLE=CCMSLIB00010140511 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140511 SCANS=10787 42.033779 2.588 44.049435 2.514 65.038353 17.281 68.049385 2.428 79.053947 9.478 80.049255 13.479 92.049263 12.948 93.05722 2.79 94.064781 5.174 98.060089 2.393 100.075287 6.091 104.049294 3.49 105.044411 4.433 106.064835 12.492 107.059883 3.365 110.059769 2.454 118.052422 8.982 119.060158 6.135 120.080467 3.528 121.07579 12.839 132.068115 4.551 133.075806 22.381001 144.055496 43.983002 147.091553 3.197 149.070526 2.905 156.055252 2.421 173.517868 2.91 173.53299 2.35 191.11795 12.299 208.087128 13.292 210.102814 18.634001 221.082336 6.614 223.097534 4.037 224.105927 14.533 233.082382 5.782 234.090195 3.196 235.09819 36.060001 236.10582 28.229 237.113022 2.83 248.094131 2.497 249.104889 5.545 250.119064 3.342 251.117477 7.853 262.109558 6.973 263.128815 17.694 264.124695 100.0 265.108826 4.42 274.109344 3.147 276.124908 42.209 277.135284 8.104 278.140656 39.130001 290.140717 80.303001 290.178314 2.47 292.119934 22.707001 304.156189 25.079 305.16449 2.409 306.134399 2.867 320.150818 4.592 334.166534 80.101997 335.174988 10.615 350.161499 9.222 352.177063 4.903 END IONS BEGIN IONS TITLE=CCMSLIB00010140512 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140512 SCANS=10788 45.906876 1.395 45.909481 2.322 173.520828 1.516 334.166046 7.145 335.174347 4.417 350.16095 6.464 352.176239 4.171 396.149994 3.394 413.175629 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140513 PEPMASS=413.175 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=MCE-DRUG NAME=AZD6738 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 INCHIAUX=OHUHVTCQTUDPIJ-JYCIKRDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140513 SCANS=10789 133.07579 4.814 144.055679 4.96 173.520233 2.698 191.118011 4.747 208.087372 3.64 210.103302 3.028 235.098328 7.136 236.106201 10.95 251.117325 6.406 263.129578 6.627 264.125244 25.617001 276.125488 11.009 277.132751 3.564 278.141235 16.823999 290.141083 40.57 292.120422 10.307 304.157043 11.149 305.16391 6.483 306.13562 1.892 320.151154 2.134 321.150665 2.435 334.167236 100.0 335.174957 61.044998 349.179291 2.223 350.16217 29.448999 352.177582 18.988001 366.139191 3.579 413.177124 7.135 END IONS BEGIN IONS TITLE=CCMSLIB00010140514 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140514 SCANS=10790 41.038677 0.542 44.049541 2.238 46.968338 0.334 48.984051 0.33 55.054199 5.738 56.049511 0.508 62.015102 3.203 63.022926 2.785 65.038551 0.57 67.054184 0.476 72.98394 6.545 74.99968 0.424 77.038612 0.373 79.054138 2.398 81.069824 1.701 82.065109 0.366 82.945015 0.424 83.085396 1.18 84.080757 0.808 87.022919 0.591 88.030724 2.441 89.038574 23.618 91.054237 2.54 93.069862 0.334 95.049156 0.807 96.080742 1.023 96.983955 3.063 98.096382 1.393 98.999634 6.876 103.054222 1.093 105.069809 2.537 106.065132 0.384 107.049171 0.491 107.08551 0.426 110.096443 1.086 112.112045 10.801 112.11441 0.363 115.054253 2.478 117.057304 1.098 117.069893 1.418 118.065155 0.672 119.085564 0.53 121.064796 3.653 122.072639 1.2 122.999596 17.160999 124.007454 7.261 130.065201 0.818 131.049271 0.429 131.073044 0.33 132.057022 0.901 132.080887 1.438 132.960678 2.36 133.052246 0.646 133.064774 5.121 134.096497 1.419 135.080475 3.72 142.122787 0.463 144.057129 0.397 144.080887 0.779 145.052231 0.325 145.06485 0.695 146.060196 2.595 147.067917 9.461 147.080322 0.676 148.075714 2.895 149.083649 1.603 149.716034 1.747 149.718018 0.415 150.091644 1.128 158.060318 0.43 158.976349 100.0 158.984085 0.417 159.067993 0.706 159.080505 0.928 160.07579 6.858 161.083817 1.167 162.091431 14.137 164.107376 0.996 165.070023 0.402 170.117783 1.214 171.080582 1.105 172.075806 0.704 173.08374 0.941 173.516281 0.854 173.521881 0.807 173.523865 1.454 173.526627 0.671 173.531525 0.735 174.091141 1.3 175.099426 0.476 176.107147 0.545 186.091583 1.012 187.099426 0.422 188.107193 0.608 190.122696 0.696 200.107407 0.606 213.127869 0.357 228.138565 1.608 229.07724 0.839 229.146484 0.771 230.147263 0.362 230.154312 35.5 231.161865 0.495 232.169968 17.142 246.149124 0.755 248.164902 2.404 274.180634 1.817 291.183472 12.221 450.160492 4.292 468.171631 5.013 486.182373 1.341 END IONS BEGIN IONS TITLE=CCMSLIB00010140515 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140515 SCANS=10791 55.0541 5.738 79.053986 1.336 81.069794 1.701 83.085396 1.18 98.096336 1.393 105.069679 2.274 110.096474 0.9 112.11203 6.696 121.064804 3.653 122.999496 1.037 132.080856 0.84 133.064728 5.121 135.08049 3.699 146.060455 0.774 147.067902 1.61 148.075729 2.895 149.083694 1.054 150.091644 1.128 158.976364 100.0 160.075821 4.275 161.08429 0.944 162.091446 3.56 164.107376 0.996 170.117813 1.214 173.516281 0.854 173.522705 1.42 173.531525 0.735 174.090332 0.768 230.154495 11.84 232.169983 17.142 248.164902 2.404 274.180634 1.817 291.183472 12.221 450.160492 4.292 468.171631 5.013 486.182373 1.341 END IONS BEGIN IONS TITLE=CCMSLIB00010140516 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140516 SCANS=10792 55.054058 5.738 79.053986 1.336 81.069664 1.701 98.096252 1.393 105.069679 2.274 110.096474 0.9 112.111969 3.089 121.064713 3.653 122.999496 1.037 132.080856 0.84 133.064728 5.121 135.080505 3.699 146.060455 0.774 147.067902 1.61 148.075729 2.895 149.083694 1.054 158.976364 100.0 160.075897 4.275 161.08429 0.944 162.091492 3.56 173.516281 0.854 174.090332 0.768 230.154877 2.643 END IONS BEGIN IONS TITLE=CCMSLIB00010140517 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140517 SCANS=10793 55.054302 4.508 81.069969 4.594 83.085396 4.545 98.096458 3.66 112.112091 25.792999 121.065048 5.33 135.08046 7.596 150.091644 4.344 158.97641 100.0 160.075638 6.792 162.091339 4.62 164.107376 3.837 170.117813 4.676 173.531525 2.829 230.154297 45.605 232.169952 66.028 248.164749 9.261 274.180298 6.998 291.18338 47.076 450.159912 11.743 END IONS BEGIN IONS TITLE=CCMSLIB00010140518 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140518 SCANS=10794 112.111771 14.669 158.976212 43.737 173.522705 22.233999 230.154846 64.307999 232.170059 100.0 248.165192 18.527 274.181061 23.464001 291.183716 71.539001 450.160919 67.195999 468.171631 78.494003 486.182373 20.999001 END IONS BEGIN IONS TITLE=CCMSLIB00010140519 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=L-thyroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140519 SCANS=10795 173.512833 38.07 173.528809 100.0 173.531281 93.487 END IONS BEGIN IONS TITLE=CCMSLIB00010140521 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140521 SCANS=10797 41.025993 0.075 41.038544 0.286 42.033798 1.528 42.035915 0.052 43.017784 0.093 43.041603 0.236 43.054131 0.037 44.013103 0.039 44.049435 0.948 44.051689 0.035 45.987103 0.036 46.994915 0.106 47.274052 0.257 47.276768 0.248 50.015125 0.053 51.022949 1.52 52.030804 0.015 53.038536 0.588 54.033737 0.285 55.017738 0.718 55.041542 0.311 55.05415 0.182 56.049358 22.320999 56.052509 0.672 56.055798 0.252 56.059528 0.067 58.028641 0.116 58.061176 0.059 58.065002 8.553 58.068417 0.238 58.071766 0.099 58.07378 0.041 61.010452 0.17 62.018307 0.175 62.989712 0.084 63.022907 0.097 65.038452 2.999 65.042297 0.078 65.044609 0.054 67.017715 0.105 67.054207 0.039 68.049324 0.449 69.033249 0.038 69.057137 0.718 70.064995 0.188 75.022903 0.026 76.030693 0.041 77.038521 1.658 77.043419 0.029 78.013275 0.042 78.033798 0.025 78.046303 0.282 79.021027 0.086 79.054092 1.352 80.049362 0.144 81.033363 0.038 81.044563 1.218 81.055984 0.031 82.029083 0.088 83.060188 0.091 84.044365 0.038 86.059875 0.09 89.038528 0.118 90.046272 0.071 91.054085 2.114 92.049347 0.627 93.033348 0.071 93.057144 0.323 93.069679 0.099 94.041367 0.039 94.06501 0.455 95.041077 0.031 95.049049 7.227 95.051697 0.016 95.060196 1.332 95.067314 0.048 95.071365 0.039 96.044373 0.17 96.068062 1.383 96.075096 0.034 98.059921 1.246 102.046356 0.151 103.041473 0.013 103.054146 1.405 104.049355 6.337 104.056702 0.112 104.061943 0.103 104.06543 0.052 105.033432 0.214 105.044655 1.254 105.057259 0.391 105.069824 0.393 106.065025 6.644 106.069214 0.017 106.072571 0.119 106.077827 0.081 106.081673 0.07 106.904434 0.014 107.060249 0.158 107.07296 0.039 111.043961 0.142 111.055283 0.089 113.070915 0.064 115.054176 1.593 115.06427 0.031 116.049461 0.075 116.061974 0.097 117.05732 1.346 117.069786 1.991 117.078247 0.032 118.065048 2.208 118.073456 0.03 119.060394 0.08 119.072891 0.13 120.044388 0.062 120.080711 1.21 121.076111 0.076 124.991508 0.045 127.054169 0.043 128.0495 0.211 128.061829 0.07 129.057281 0.73 129.069443 0.041 130.065125 3.554 130.067627 0.031 130.074814 0.056 131.050995 0.05 131.060394 1.604 131.072906 1.932 131.083954 0.057 132.04454 0.118 132.068192 1.163 132.080734 0.717 133.052246 0.504 133.076065 0.218 133.088181 0.037 134.047577 0.121 134.059921 0.038 134.096497 0.229 135.055542 0.037 142.065567 0.03 143.073029 0.368 144.080856 1.431 145.064697 0.399 145.076157 1.394 145.088272 0.07 146.060242 0.158 146.083862 1.291 146.096558 0.296 147.068726 0.049 147.09169 2.407 147.103729 0.046 148.07579 0.154 149.071198 0.145 149.715057 0.041 155.06044 0.08 156.044617 0.038 156.068146 0.042 157.052338 0.264 158.059921 0.059 159.055496 0.137 159.091827 0.157 160.099548 0.085 161.107407 1.377 161.120392 0.03 162.091843 0.031 171.091171 0.028 172.075836 0.185 173.07132 0.235 174.079086 0.596 178.957794 0.134 188.094772 0.065 189.061584 0.648 189.070007 0.214 189.102188 100.0 189.133698 0.815 189.142059 0.762 189.154358 0.311 189.165207 0.163 189.175659 0.078 189.188324 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010140522 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140522 SCANS=10798 41.025993 0.075 41.038544 0.286 42.033791 1.528 42.035915 0.052 43.017784 0.093 43.041603 0.236 43.054131 0.037 44.013103 0.039 44.049435 0.948 44.051689 0.035 45.987103 0.036 46.994915 0.106 47.274052 0.257 47.276768 0.248 51.022923 0.216 53.038479 0.588 54.03373 0.285 55.017735 0.718 55.041542 0.311 55.05415 0.182 56.049358 22.320999 56.052509 0.672 56.055798 0.252 56.059528 0.067 58.028641 0.116 58.061176 0.059 58.065002 8.553 58.068417 0.238 58.071766 0.099 58.07378 0.041 61.010452 0.17 62.018307 0.175 62.989712 0.084 65.038437 2.999 65.042297 0.078 65.044609 0.054 67.017715 0.105 68.049316 0.449 69.033249 0.038 69.057137 0.718 70.064995 0.188 77.038506 1.658 77.043419 0.029 78.013275 0.042 78.046257 0.282 79.021027 0.086 79.054047 1.352 80.049347 0.144 81.033363 0.038 81.044563 1.218 81.055984 0.031 82.029083 0.088 83.060188 0.091 84.044365 0.038 86.059875 0.09 89.038521 0.038 90.046158 0.071 91.054085 2.114 92.049332 0.627 93.033348 0.071 93.057144 0.323 93.069679 0.099 94.041367 0.039 94.065002 0.455 95.041077 0.031 95.049004 7.227 95.060158 1.332 95.067314 0.048 95.071365 0.039 96.044373 0.17 96.068062 1.383 96.075096 0.034 98.059921 1.246 102.046341 0.13 103.054131 1.405 104.049339 6.337 104.056702 0.112 104.061943 0.103 104.06543 0.052 105.033424 0.214 105.044624 1.254 105.057259 0.391 105.069824 0.393 106.064987 6.644 106.072571 0.119 106.077827 0.081 106.081673 0.07 107.060249 0.158 107.07296 0.039 111.043961 0.142 111.055283 0.089 113.070915 0.064 115.054169 1.593 115.06427 0.031 116.049461 0.075 116.061974 0.097 117.057327 1.346 117.069786 1.991 117.078247 0.032 118.065048 2.208 118.073456 0.03 119.060394 0.08 119.072891 0.13 120.044388 0.062 120.080711 1.21 121.076111 0.076 124.991508 0.045 127.054169 0.043 128.049515 0.211 128.061829 0.07 129.057281 0.73 129.069229 0.041 130.06514 3.554 130.074814 0.056 131.050995 0.05 131.060471 1.604 131.072906 1.932 131.083954 0.057 132.04454 0.118 132.068192 1.163 132.080734 0.717 133.052246 0.504 133.07608 0.218 133.088181 0.037 134.047577 0.121 134.059921 0.038 134.096497 0.229 135.055542 0.037 142.065567 0.03 143.073029 0.368 144.080856 1.431 145.064682 0.399 145.076202 1.394 145.088257 0.07 146.060333 0.158 146.083893 1.291 146.096649 0.296 147.069046 0.049 147.091736 2.407 147.103729 0.046 148.075806 0.154 149.071198 0.145 155.06044 0.08 156.044617 0.038 156.068146 0.042 157.052338 0.264 158.059921 0.059 159.055496 0.137 159.091827 0.157 160.099548 0.085 161.107407 1.377 161.120392 0.03 162.091843 0.031 171.091171 0.028 172.075836 0.185 173.07132 0.235 174.079086 0.596 178.957794 0.134 188.094772 0.065 189.061584 0.648 189.070007 0.214 189.102188 100.0 189.133698 0.815 189.142059 0.762 189.154358 0.311 189.165207 0.163 189.175659 0.078 189.188324 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010140523 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140523 SCANS=10799 41.025993 0.335 41.038544 1.283 42.033791 6.845 42.035915 0.233 43.017784 0.418 43.041603 1.059 43.054131 0.166 44.013103 0.173 44.049427 4.246 44.051689 0.156 45.987103 0.163 46.994911 0.476 51.022923 0.97 53.038479 2.636 54.03373 1.278 55.017719 3.217 55.041542 1.394 55.054108 0.816 56.049355 100.0 56.052509 3.012 56.055798 1.129 56.059528 0.301 58.028641 0.521 58.061176 0.264 58.064999 38.32 58.068417 1.067 58.071766 0.443 58.07378 0.186 61.010506 0.761 62.018326 0.486 62.989761 0.375 65.038437 13.434 65.042297 0.351 65.044609 0.242 67.017715 0.469 68.049294 2.011 69.033249 0.171 69.057137 3.215 70.064949 0.842 77.038445 7.429 77.043419 0.131 78.013313 0.187 78.046257 1.262 79.054047 6.059 80.049347 0.645 81.033363 0.168 81.044579 5.456 81.055984 0.141 82.028587 0.396 83.060188 0.407 84.044365 0.171 86.059875 0.404 89.038521 0.17 90.046158 0.319 91.054085 9.469 92.049332 2.81 93.033348 0.317 93.057144 1.445 93.069679 0.443 94.041367 0.176 94.065002 2.037 95.041077 0.139 95.049004 32.376999 95.060165 5.97 95.067314 0.214 95.071365 0.177 96.044312 0.763 96.068062 6.198 96.075096 0.151 98.059921 5.58 102.046341 0.583 103.054131 6.295 104.049347 28.389 104.056702 0.502 104.061943 0.462 104.06543 0.233 105.033424 0.959 105.044624 5.619 105.057259 1.75 105.069794 1.762 106.064995 29.766001 106.072571 0.533 106.077827 0.365 106.081673 0.316 107.060249 0.707 107.07296 0.176 111.043961 0.636 111.055061 0.239 113.070915 0.286 115.054169 7.135 115.06427 0.139 116.049461 0.336 116.061974 0.435 117.057327 6.029 117.069794 8.921 117.078247 0.141 118.065048 9.894 118.073456 0.133 119.060394 0.357 119.072891 0.583 120.044388 0.278 120.080734 5.423 121.076111 0.342 127.054169 0.194 128.049515 0.946 128.061829 0.313 129.057281 3.271 129.069229 0.182 130.06514 15.924 130.074814 0.253 131.050995 0.225 131.060455 7.188 131.072906 8.657 131.083954 0.255 132.04454 0.528 132.068192 5.208 132.080719 3.21 133.052231 2.259 133.076065 0.977 133.088181 0.165 134.047577 0.543 134.059921 0.169 134.096481 1.028 135.055069 0.166 142.065567 0.136 143.073029 1.648 144.080887 6.413 145.064621 1.788 145.076202 6.248 145.088028 0.315 146.060333 0.707 146.083923 5.783 146.096634 0.752 147.069046 0.219 147.091782 10.786 147.10321 0.207 148.075836 0.25 149.071121 0.651 155.06044 0.357 156.044617 0.169 156.068146 0.188 157.052383 1.184 158.060318 0.265 159.055496 0.615 159.091827 0.702 160.099762 0.381 161.107529 0.934 172.075867 0.554 173.07132 1.054 174.079147 2.67 189.102631 3.606 END IONS BEGIN IONS TITLE=CCMSLIB00010140524 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140524 SCANS=10800 42.033974 0.054 44.049538 0.157 46.99514 0.032 47.274052 0.257 47.276768 0.248 55.018017 0.042 55.054256 0.07 56.049549 1.034 58.065151 0.842 61.010509 0.053 62.018353 0.175 68.049599 0.032 70.065102 0.074 77.040169 0.064 78.013313 0.036 79.021027 0.086 82.030113 0.042 91.054192 0.142 96.044472 0.105 96.06823 0.264 98.06012 0.082 103.054176 0.03 104.049522 0.329 105.070198 0.031 106.065117 0.153 111.05542 0.089 117.057564 0.049 117.069824 0.074 118.06514 0.297 120.08075 0.316 124.991508 0.045 130.065216 0.354 131.072968 0.639 132.080856 0.339 133.052399 0.047 133.076126 0.109 134.096527 0.041 135.056168 0.028 144.080872 0.642 145.065018 0.143 145.088776 0.032 146.083908 0.597 146.096649 0.296 147.091705 0.91 147.104568 0.028 148.075806 0.154 149.07135 0.06 158.059341 0.04 160.098984 0.03 161.107422 1.377 161.120392 0.03 162.091843 0.031 171.091171 0.028 172.075821 0.185 174.079086 0.556 178.957794 0.134 188.094772 0.065 189.061584 0.648 189.070007 0.214 189.102188 100.0 189.133698 0.815 189.142059 0.762 189.154358 0.311 189.165207 0.163 189.175659 0.078 189.188324 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010140525 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140525 SCANS=10801 42.033707 9.135 44.049332 10.677 46.994831 11.826 55.017658 5.284 55.05415 4.26 56.049236 100.0 58.064865 76.259003 61.010376 23.271 62.018215 16.532 62.989613 6.607 65.038322 10.435 78.013184 5.186 81.044289 5.304 91.053833 13.343 95.048737 15.035 95.059914 6.365 96.067818 23.343 98.059723 8.636 103.054047 5.126 104.049103 62.827 105.044617 4.505 106.064796 37.441002 117.05703 7.284 117.069626 15.567 118.064903 22.417999 120.080383 15.143 130.064819 24.945 131.060715 5.287 131.072739 29.979 132.080399 12.154 144.080582 24.681999 145.064316 8.904 146.083588 28.579 147.091461 36.382999 157.05191 4.448 161.107101 12.453 174.078796 17.580999 189.10228 94.197998 END IONS BEGIN IONS TITLE=CCMSLIB00010140526 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140526 SCANS=10802 41.025967 0.335 41.038521 1.283 42.033768 6.845 42.035931 0.233 42.036839 0.186 43.017761 0.418 43.041573 1.059 43.054066 0.166 44.0131 0.15 44.049397 4.246 44.051689 0.156 46.994892 0.476 51.022888 0.97 53.038441 2.636 54.033699 1.278 55.017681 3.217 55.041504 1.394 55.054073 0.816 56.049324 100.0 56.052513 3.012 56.054153 2.052 56.055801 1.129 56.057739 0.343 56.059528 0.301 58.028595 0.521 58.061176 0.264 58.064964 38.32 58.068439 1.067 58.070126 0.901 58.071774 0.443 61.010498 0.761 62.018311 0.439 62.989758 0.375 65.038406 13.434 65.042313 0.351 65.044533 0.242 65.046532 0.165 67.017662 0.469 68.049248 1.94 69.033249 0.171 69.057091 3.215 70.064911 0.842 77.038406 7.429 77.043419 0.131 78.046211 1.214 79.054008 5.957 80.049309 0.558 81.03334 0.151 81.044533 5.456 81.055984 0.141 82.028503 0.396 83.060143 0.371 84.044365 0.171 86.059799 0.404 89.038345 0.163 90.046043 0.251 91.054024 9.469 92.049278 2.81 93.033302 0.286 93.057106 1.445 93.069641 0.442 94.041283 0.143 94.064941 1.811 95.041077 0.139 95.048958 32.318001 95.06012 5.732 95.067291 0.202 95.071365 0.177 96.044243 0.699 96.068008 6.198 96.075096 0.151 98.05986 5.58 102.046303 0.55 103.05407 6.295 104.049278 28.389 104.056915 0.495 104.06179 0.462 104.065384 0.233 105.033356 0.953 105.044571 5.313 105.057198 1.75 105.069702 1.762 106.064934 29.766001 106.072784 0.512 106.077766 0.365 106.081627 0.316 107.060158 0.699 107.072929 0.168 111.043816 0.636 111.054855 0.225 113.070747 0.286 115.054123 7.135 115.06427 0.139 116.049454 0.336 116.061867 0.435 117.057274 6.029 117.069717 8.921 117.078247 0.141 118.064987 9.894 118.073952 0.128 119.060379 0.354 119.072815 0.583 120.044334 0.278 120.08065 5.423 121.076126 0.342 127.054207 0.174 128.049454 0.946 128.061737 0.294 129.05719 3.271 129.069244 0.167 130.065079 15.836 130.074814 0.253 131.06041 7.188 131.072861 8.657 131.084106 0.255 132.044479 0.511 132.068146 5.208 132.080673 3.21 133.05217 2.259 133.075958 0.969 133.088181 0.165 134.047455 0.543 134.059814 0.158 134.096375 0.924 135.054794 0.166 142.065567 0.136 143.072922 1.648 144.080811 6.413 145.064545 1.788 145.076126 6.094 145.088013 0.291 146.060211 0.707 146.083832 5.665 146.096649 0.697 147.068909 0.205 147.09169 10.786 147.10321 0.207 148.075882 0.216 149.07106 0.614 155.06041 0.269 156.044296 0.127 156.067993 0.159 157.052292 1.184 158.060287 0.265 159.055481 0.615 159.091782 0.702 160.099686 0.354 161.107407 0.934 172.075821 0.554 173.071136 0.977 174.079025 2.634 189.102509 3.606 END IONS BEGIN IONS TITLE=CCMSLIB00010140527 PEPMASS=189.102 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=MCE-DRUG NAME=antipyrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 INCHIAUX=VEQOALNAAJBPNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140527 SCANS=10803 42.033974 0.054 44.049538 0.157 46.99514 0.032 47.274052 0.257 47.276768 0.248 55.018017 0.042 55.054256 0.07 56.049557 1.034 58.06517 0.842 61.010696 0.035 62.018505 0.175 68.049599 0.032 70.065102 0.074 77.040169 0.064 78.013344 0.033 79.021179 0.086 82.030113 0.042 91.054192 0.142 96.044472 0.105 96.06823 0.264 98.06012 0.082 103.054176 0.03 104.049522 0.329 105.070198 0.031 106.065117 0.153 111.05542 0.089 117.057564 0.049 117.069824 0.074 118.06514 0.297 120.08075 0.316 130.065216 0.354 131.072968 0.639 132.080856 0.339 133.052399 0.047 133.076126 0.109 134.096527 0.041 135.056168 0.028 144.080872 0.642 145.065018 0.143 145.088776 0.032 146.083908 0.597 146.096649 0.296 147.091705 0.91 147.104568 0.028 148.075806 0.154 149.07135 0.06 158.059341 0.04 160.098984 0.03 161.107422 1.377 161.120392 0.03 162.091843 0.031 171.091171 0.028 172.075821 0.185 174.079086 0.556 178.957764 0.134 188.094772 0.065 189.061584 0.648 189.070007 0.214 189.102173 100.0 189.133698 0.815 189.142059 0.762 189.154358 0.311 189.165207 0.163 189.175659 0.078 189.188324 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010140528 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140528 SCANS=10804 41.02607 0.032 42.033855 0.992 43.029125 0.029 44.049465 1.763 44.052341 0.042 52.789696 0.216 52.792915 0.325 53.013443 0.043 54.021267 0.024 54.033844 0.028 55.029041 3.165 55.03381 0.063 55.041607 0.118 56.036858 1.189 56.04945 0.551 57.044659 0.112 58.065098 0.033 67.029007 0.87 69.044647 1.842 69.04892 0.029 69.051262 0.029 70.03997 0.029 70.052628 0.054 71.055275 0.371 71.060158 56.272999 71.064819 1.254 71.067207 1.15 71.069321 0.633 71.07206 0.238 71.074585 0.133 71.077263 0.079 71.080009 0.033 71.082535 0.028 80.024269 2.716 80.02639 0.042 81.029198 0.013 81.032104 3.622 81.034416 0.063 82.039925 0.267 83.047783 0.03 84.055565 0.084 85.075897 0.288 95.047768 0.016 96.04966 0.014 96.055481 48.317001 96.05838 0.126 96.06234 0.671 96.066597 0.784 96.06974 0.522 96.074089 0.193 96.07814 0.106 96.08226 0.06 97.050758 0.16 97.063423 0.042 98.071236 0.11 110.071312 0.027 111.066475 0.094 112.074577 0.027 123.066536 0.127 124.074371 0.055 125.08223 0.07 138.077545 0.432 138.089767 0.035 139.098038 0.091 149.715439 0.03 149.717834 0.027 151.054047 0.04 152.093231 0.419 153.101089 0.5 166.077515 0.088 166.109024 0.331 167.116852 0.396 168.068146 0.026 168.12471 1.013 173.524323 0.019 181.119995 0.942 181.122375 0.031 184.119781 0.733 195.13588 0.362 196.144196 0.165 209.151566 0.583 211.086578 0.046 211.08876 0.215 211.105759 0.157 211.119461 0.693 211.128906 0.603 211.166718 100.0 211.204422 0.449 211.214294 0.767 211.227707 0.291 211.24115 0.158 211.254364 0.079 211.268616 0.049 211.28038 0.038 END IONS BEGIN IONS TITLE=CCMSLIB00010140529 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140529 SCANS=10805 42.033844 0.992 43.029118 0.029 44.049461 1.763 44.052341 0.042 52.789696 0.216 52.792915 0.325 55.029022 3.165 55.03381 0.063 55.041584 0.118 56.036858 1.189 56.049423 0.551 57.044632 0.112 58.065098 0.033 67.028984 0.87 69.044624 1.842 69.04892 0.029 69.051262 0.029 70.039963 0.029 70.052628 0.054 71.055275 0.371 71.060158 56.272999 71.064819 1.254 71.067207 1.15 71.069321 0.633 71.07206 0.238 71.074585 0.133 71.077263 0.079 71.080009 0.033 71.082535 0.028 80.024277 0.464 81.03212 1.367 82.039925 0.267 83.047783 0.03 84.055565 0.084 85.075897 0.288 96.055458 48.317001 96.06234 0.671 96.066597 0.784 96.06974 0.522 96.074089 0.193 96.07814 0.106 96.08226 0.06 97.050728 0.16 97.063423 0.042 98.071236 0.11 110.071312 0.027 111.066475 0.094 112.074577 0.027 123.066536 0.127 124.074371 0.055 125.08223 0.07 138.077591 0.432 138.089767 0.035 139.098038 0.091 151.054047 0.04 152.093307 0.419 153.101089 0.5 166.077515 0.088 166.109024 0.331 167.116852 0.396 168.068146 0.026 168.12471 1.013 181.120087 0.942 181.122375 0.031 184.119781 0.733 195.136047 0.362 196.144196 0.165 209.151566 0.583 211.086578 0.046 211.08876 0.215 211.105759 0.157 211.119461 0.693 211.128906 0.603 211.166718 100.0 211.204422 0.449 211.214294 0.767 211.227707 0.291 211.24115 0.158 211.254364 0.079 211.268616 0.049 211.28038 0.038 END IONS BEGIN IONS TITLE=CCMSLIB00010140530 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140530 SCANS=10806 42.033802 0.506 44.049381 1.552 44.051693 0.069 55.028919 1.567 55.041557 0.057 56.03677 0.726 56.049328 0.251 57.044575 0.055 58.064991 0.048 67.028877 0.335 69.04454 0.771 70.052605 0.054 71.05529 0.66 71.060081 100.0 71.064812 2.229 71.067123 2.044 71.06929 1.125 71.071983 0.4 71.074554 0.236 71.077225 0.137 71.080048 0.05 71.082535 0.05 80.024147 0.164 81.032036 0.461 82.039833 0.139 84.055435 0.056 85.075821 0.512 96.055359 85.862 96.062881 1.107 96.066536 1.394 96.069656 0.927 96.07386 0.343 96.078148 0.188 96.082161 0.107 97.050507 0.08 98.071136 0.084 111.066284 0.071 112.07444 0.048 123.06646 0.225 124.074318 0.099 125.0821 0.105 138.077469 0.72 138.089767 0.062 139.097885 0.162 151.053772 0.071 152.093201 0.581 153.101028 0.888 166.108948 0.587 167.116776 0.703 168.068146 0.045 168.12468 1.8 181.11998 1.673 184.11972 1.303 195.135788 0.643 209.151535 1.037 211.167206 8.42 211.214478 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010140531 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140531 SCANS=10807 52.789696 0.216 52.792915 0.325 71.060265 0.63 96.055992 0.353 166.077515 0.088 166.108978 0.038 167.117233 0.027 168.124374 0.118 181.122375 0.031 184.119873 0.127 195.137222 0.079 196.144196 0.165 209.151459 0.099 211.086578 0.046 211.08876 0.215 211.105759 0.157 211.119461 0.693 211.128906 0.603 211.166687 100.0 211.204422 0.449 211.214294 0.767 211.227707 0.291 211.24115 0.158 211.254364 0.079 211.268616 0.049 211.28038 0.038 END IONS BEGIN IONS TITLE=CCMSLIB00010140532 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140532 SCANS=10808 42.033855 1.843 43.029118 0.054 44.0495 3.275 44.051701 0.072 44.052937 0.078 55.029053 5.881 55.032219 0.111 55.03381 0.117 55.035172 0.057 55.041592 0.22 56.036888 2.209 56.049446 1.023 57.044647 0.208 58.065182 0.061 67.029007 1.617 69.044647 3.422 69.04892 0.053 69.051262 0.053 70.039963 0.054 70.052643 0.101 71.05526 0.51 71.060234 100.0 71.064835 1.287 71.067307 1.783 71.069359 0.986 71.072136 0.442 71.074631 0.196 71.077301 0.148 71.079979 0.061 80.0243 0.863 81.032135 2.541 82.039948 0.497 83.047783 0.056 84.055618 0.156 85.076004 0.369 96.05555 88.524002 96.061836 1.247 96.066673 1.116 96.069855 0.765 96.074318 0.352 96.078133 0.161 96.082367 0.109 97.050789 0.297 97.063423 0.078 98.071281 0.204 110.071312 0.05 111.066559 0.174 112.074715 0.049 123.066635 0.185 124.074432 0.093 125.082344 0.13 138.077713 0.803 139.098373 0.072 151.054337 0.073 152.093399 0.778 153.101303 0.26 166.10936 0.149 167.11702 0.185 168.125107 0.272 181.120331 0.76 184.119934 0.243 195.136047 0.361 209.152145 0.106 211.167603 0.535 END IONS BEGIN IONS TITLE=CCMSLIB00010140533 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140533 SCANS=10809 42.033802 0.506 44.049381 1.552 44.051693 0.069 55.028923 1.567 55.041557 0.057 56.03677 0.726 56.049328 0.251 57.044575 0.055 58.064991 0.048 67.028877 0.335 69.044533 0.771 70.052605 0.054 71.05529 0.66 71.060074 100.0 71.064812 2.229 71.067116 2.044 71.06929 1.125 71.071983 0.4 71.074554 0.236 71.077225 0.137 71.080048 0.05 71.082535 0.05 80.024147 0.164 81.032036 0.461 82.039833 0.139 84.055435 0.056 85.075821 0.512 96.055359 85.862 96.062958 1.107 96.066536 1.394 96.069656 0.927 96.07386 0.343 96.078148 0.188 96.082161 0.107 97.050507 0.08 98.071136 0.084 111.066284 0.071 112.07444 0.048 123.06646 0.225 124.074318 0.099 125.0821 0.105 138.077469 0.72 138.089767 0.062 139.097885 0.162 151.053772 0.071 152.093201 0.581 153.101028 0.888 166.108948 0.587 167.116776 0.703 168.124695 1.8 181.12001 1.673 184.119736 1.303 195.135788 0.643 209.15155 1.037 211.167236 8.42 211.214478 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010140534 PEPMASS=211.167 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=MCE-DRUG NAME=altretamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1nc(N(C)C)nc(N(C)C)n1 INCHI=InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 INCHIAUX=UUVWYPNAQBNQJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140534 SCANS=10810 52.789696 0.216 52.792915 0.325 71.060265 0.63 96.055992 0.353 166.077515 0.088 166.108978 0.038 167.117233 0.027 168.124374 0.118 181.122375 0.031 184.119873 0.127 195.137222 0.079 196.144196 0.165 209.151459 0.099 211.08876 0.215 211.105759 0.157 211.119461 0.693 211.128906 0.603 211.166687 100.0 211.204422 0.449 211.214294 0.767 211.227707 0.291 211.24115 0.158 211.254364 0.079 211.268616 0.049 211.28038 0.038 END IONS BEGIN IONS TITLE=CCMSLIB00010140535 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=MCE-DRUG NAME=fenbendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010140535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140535 SCANS=10811 41.026093 0.05 42.033882 0.035 43.017906 0.032 44.025723 0.048 44.979401 0.608 50.015141 1.691 51.022957 0.269 52.018208 0.581 52.030788 0.353 53.026028 0.19 54.033855 0.073 54.046436 0.133 55.017849 0.114 61.010746 0.06 62.015106 0.037 62.018574 0.127 63.022919 0.247 64.018166 0.521 64.030739 0.255 65.025993 0.137 65.038589 0.637 66.046387 0.372 67.011177 0.189 67.013527 0.077 67.015686 0.159 67.041626 0.602 68.025642 0.054 68.979317 0.41 69.008316 0.109 70.028679 0.039 70.995003 0.033 75.010323 0.112 75.01722 0.141 75.022812 0.117 76.018143 1.072 76.030701 0.234 77.01339 0.026 77.023323 0.03 77.02597 8.421 77.02813 0.144 77.030106 0.023 78.033798 0.291 79.021393 0.073 79.041618 0.578 80.036858 0.064 81.033401 0.035 81.987061 0.036 82.028694 0.257 85.969482 0.059 89.02597 0.045 90.033829 0.092 91.029121 0.032 91.041626 0.335 92.036888 0.024 94.028732 0.075 94.04126 0.063 94.994965 0.791 95.036545 0.524 95.990211 0.144 96.044365 0.143 97.052193 0.282 103.029037 0.119 103.041641 1.122 104.036865 6.81 104.040192 0.052 104.042183 0.023 105.044708 0.76 107.990227 0.039 108.002945 0.023 108.997971 0.04 109.01075 8.667 113.005493 0.054 116.036888 0.115 118.039886 0.04 118.052895 0.096 119.023941 0.055 119.047813 0.052 119.060623 0.218 119.990227 0.147 120.031837 0.052 120.998085 0.035 121.039612 0.074 122.005882 3.568 122.008667 0.032 122.010971 0.025 122.034805 0.052 122.047417 0.059 122.941109 0.07 130.040054 0.234 131.041916 0.062 131.047806 11.656 131.050125 0.151 131.053116 0.083 132.031845 0.038 134.047607 0.123 135.001144 0.102 136.009018 0.079 136.026718 0.097 137.034531 0.058 145.064713 0.027 146.034897 0.372 146.071533 0.305 147.001129 0.248 147.042725 0.041 147.079453 0.167 149.715866 0.09 149.718399 0.05 152.951767 0.163 154.065216 0.103 158.03511 0.491 158.98494 0.062 159.011688 0.599 159.021759 0.029 159.026123 0.033 159.030487 0.043 159.032654 0.065 159.034882 0.211 159.042831 100.0 159.050003 0.151 159.052795 0.08 159.054916 0.042 159.057083 0.03 159.061646 0.035 159.067047 0.424 159.074127 0.603 159.083008 0.239 159.09169 0.166 159.109039 0.056 160.047989 0.066 162.012115 0.103 162.996216 0.042 163.019974 0.282 164.028412 0.095 165.01181 0.081 166.065201 0.029 169.01088 0.04 171.026566 0.462 172.03447 0.08 173.5186 0.047 173.524338 0.07 173.527634 0.057 174.029999 0.052 186.037354 0.09 189.997116 0.026 190.007172 13.144 190.017273 0.039 190.047211 0.077 191.01506 1.864 191.017838 0.09 191.033005 1.443 191.06926 0.172 196.021835 0.08 198.037628 1.035 198.957153 0.105 199.04541 0.383 208.018036 0.32 209.095261 0.113 212.955917 0.055 213.048584 0.21 221.948914 0.138 223.031021 0.05 223.044647 0.079 225.048584 0.465 226.056595 0.862 235.074661 0.164 236.082474 0.058 239.051804 0.209 240.059509 0.737 241.067993 0.149 243.059555 0.096 258.053162 0.068 266.039368 0.09 267.04657 0.123 267.947083 0.097 267.966614 0.166 267.986237 0.588 268.000702 0.349 268.032288 0.086 268.036987 0.21 268.040527 0.16 268.054382 80.443001 268.06778 0.128 268.070984 0.22 268.076172 0.062 268.080444 0.049 268.108459 0.456 268.121887 0.537 268.141876 0.206 268.160583 0.104 268.181183 0.078 269.057983 0.047 286.046906 0.058 299.977814 0.125 299.999664 0.424 300.016083 0.256 300.080475 60.147999 300.14447 0.395 300.160431 0.426 300.184692 0.154 300.205658 0.093 301.072937 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010140536 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=MCE-DRUG NAME=fenbendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010140536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140536 SCANS=10812 52.030941 0.06 61.010746 0.06 62.018574 0.127 65.038696 0.241 67.011177 0.189 67.015686 0.159 75.01722 0.141 75.022812 0.117 79.021393 0.073 79.041595 0.058 103.041817 0.362 104.037247 0.354 109.010796 8.667 118.052895 0.096 119.060623 0.218 122.006081 2.032 122.941109 0.07 130.040405 0.147 131.047974 5.446 134.04776 0.123 146.035034 0.125 146.071533 0.305 147.001129 0.131 147.079453 0.167 152.951767 0.163 154.065247 0.103 158.035202 0.491 158.98494 0.062 159.011688 0.599 159.042908 100.0 159.067047 0.424 159.074127 0.603 159.083008 0.239 159.09169 0.166 159.109039 0.056 160.047989 0.066 162.012512 0.058 163.019958 0.089 164.028412 0.095 165.011887 0.056 171.026794 0.462 172.034622 0.08 173.5186 0.047 173.527634 0.057 186.037415 0.09 190.007385 13.144 190.047211 0.077 191.015228 1.864 191.017838 0.09 191.033188 1.443 191.069321 0.172 196.022247 0.076 198.037689 1.035 198.957153 0.105 199.045517 0.383 208.018112 0.32 209.095261 0.113 212.955917 0.055 213.048615 0.21 221.948914 0.138 223.031021 0.05 223.044647 0.079 225.048752 0.465 226.056671 0.862 235.074799 0.164 236.082474 0.058 239.05191 0.209 240.059555 0.737 241.067993 0.149 243.059555 0.096 258.053162 0.068 266.039551 0.09 267.046661 0.123 267.947083 0.097 267.966614 0.166 267.986237 0.588 268.000702 0.349 268.054504 80.443001 268.108459 0.456 268.121887 0.537 268.141876 0.206 268.160583 0.104 268.181183 0.078 269.057983 0.047 286.046906 0.058 299.977814 0.125 299.999664 0.424 300.016083 0.256 300.080475 60.147999 300.14447 0.395 300.160431 0.426 300.184692 0.154 300.205658 0.093 301.072937 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010140537 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=MCE-DRUG NAME=fenbendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010140537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140537 SCANS=10813 52.030941 0.06 61.010746 0.06 62.01849 0.086 65.038696 0.241 67.015594 0.052 79.021393 0.073 79.041595 0.058 103.041817 0.362 104.037247 0.354 109.01078 8.667 118.052895 0.096 119.060631 0.218 122.006065 2.032 122.941109 0.07 130.040405 0.147 131.047974 5.446 134.04776 0.123 146.035034 0.125 146.071426 0.305 147.001129 0.131 147.079498 0.139 152.95192 0.113 154.065247 0.103 158.035156 0.491 158.98494 0.062 159.011597 0.599 159.042862 100.0 159.067062 0.424 159.074081 0.603 159.083038 0.239 159.09169 0.166 159.109039 0.056 160.047989 0.066 162.012512 0.058 163.019958 0.089 164.028412 0.095 165.011887 0.056 171.026703 0.462 172.034622 0.08 173.527634 0.057 186.037415 0.09 190.00737 13.144 190.047211 0.077 191.015045 1.864 191.033203 1.443 191.06871 0.049 196.022247 0.076 198.037659 1.035 199.045563 0.383 208.018173 0.32 209.095261 0.113 213.048615 0.21 223.031021 0.05 225.048645 0.465 226.056625 0.862 235.074692 0.164 236.082474 0.058 239.051834 0.209 240.05954 0.737 241.067368 0.105 258.053467 0.068 266.039246 0.087 267.986511 0.156 268.001434 0.087 268.054626 21.514999 268.12149 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010140538 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=MCE-DRUG NAME=fenbendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010140538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140538 SCANS=10814 62.018581 0.117 67.011131 0.152 67.015663 0.137 75.01722 0.234 75.022812 0.194 159.043427 0.392 191.017838 0.15 191.069733 0.139 198.957153 0.174 212.955917 0.091 221.948914 0.23 223.044647 0.131 241.069397 0.186 267.98587 0.499 268.000061 0.239 268.054352 69.948997 268.108246 0.505 268.121582 0.519 268.142303 0.208 268.159515 0.09 299.977814 0.207 299.999664 0.705 300.016083 0.425 300.080475 100.0 300.14447 0.656 300.160431 0.709 300.184692 0.256 300.205658 0.154 301.072937 0.169 END IONS BEGIN IONS TITLE=CCMSLIB00010140539 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=MCE-DRUG NAME=fenbendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010140539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140539 SCANS=10815 62.018623 0.158 67.0112 0.236 67.015732 0.198 109.010826 3.559 119.060593 0.112 122.006279 0.225 131.048019 0.387 146.071869 0.111 147.079407 0.208 152.95166 0.203 158.035324 0.182 159.011887 0.314 159.042999 49.798 159.067017 0.224 159.074219 0.303 159.082962 0.137 171.027557 0.073 173.5186 0.059 190.007416 10.028 191.015976 0.582 191.033142 0.298 191.06929 0.214 198.037811 0.345 199.045334 0.102 208.018021 0.306 225.049561 0.076 226.056808 0.434 235.074997 0.111 239.0522 0.074 240.059586 0.574 241.067383 0.185 243.059555 0.119 258.052795 0.066 266.039856 0.112 267.046661 0.153 267.947083 0.12 267.966614 0.207 267.986328 0.731 268.000793 0.434 268.054565 100.0 268.108582 0.567 268.122192 0.668 268.141602 0.257 268.161133 0.129 268.181183 0.097 269.057983 0.058 286.046906 0.072 300.081299 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010140540 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140540 SCANS=10816 42.033863 0.849 42.346001 1.405 42.348331 2.141 51.022984 0.185 54.033794 1.25 55.029091 0.881 56.036911 0.653 56.049458 0.444 57.013504 13.81 57.044689 9.111 57.048107 0.297 57.263203 0.143 59.02914 4.402 62.015102 0.382 63.0229 6.952 65.038544 0.21 69.044525 0.79 71.048813 0.639 74.015076 0.252 75.022903 0.442 79.02092 0.548 81.013458 1.321 82.00869 0.235 82.021309 0.179 83.029091 27.527 83.031616 0.391 84.055504 37.445999 84.060692 0.547 84.067123 0.325 85.027946 0.826 87.022903 0.321 88.01812 0.266 89.038521 2.354 94.021339 0.208 96.055534 6.962 98.015106 0.436 98.071167 1.132 99.00415 0.143 99.02285 0.316 100.018143 0.349 105.013489 0.578 106.008736 0.205 106.021332 0.138 107.029129 10.035 107.03141 0.152 108.024399 2.424 108.036949 0.953 109.007217 0.285 109.032242 0.419 109.03904 0.216 109.044762 72.933998 109.048065 0.918 109.050812 2.482 110.015808 0.402 110.039955 0.444 111.022911 0.267 111.066597 0.832 112.018295 0.158 113.039726 0.603 114.033897 0.244 114.066124 5.93 115.054237 0.497 116.049423 0.245 119.999359 0.461 120.024384 0.335 120.03698 0.197 121.032219 0.819 121.044724 0.904 122.015038 0.66 122.040024 2.702 123.010521 0.189 123.023628 0.681 123.035011 0.45 124.018166 0.324 124.055504 1.63 125.013321 0.155 126.033775 0.47 128.049759 0.817 129.013458 0.312 129.044769 0.318 129.053909 0.312 130.008881 0.208 131.029221 0.289 131.999374 0.648 132.024384 2.294 132.044357 0.253 133.007187 0.34 133.032227 0.317 133.044708 0.779 134.002548 0.159 134.015045 0.41 134.040009 5.148 134.052643 0.308 135.010468 0.176 135.035309 0.892 135.047836 2.249 136.018311 0.181 136.043137 0.52 136.055771 1.633 137.013382 0.153 137.027161 0.589 138.034943 1.992 139.029037 0.284 140.005646 0.206 141.013458 0.192 142.021378 0.189 143.99942 0.232 144.044418 0.545 145.019669 0.598 145.032196 2.17 146.015182 0.421 146.027451 2.773 146.040009 5.897 147.010269 0.248 147.022888 0.439 147.035248 3.518 147.047806 0.313 148.019012 0.471 148.030533 1.094 148.043076 0.378 148.055679 7.032 148.069458 0.284 149.038605 0.248 149.050949 1.077 149.703705 0.199 149.71077 0.34 149.713699 0.225 149.715576 0.866 149.718109 0.36 149.720047 0.337 149.725204 0.29 150.035004 2.832 151.028976 0.147 151.035446 0.28 152.050613 1.289 153.013535 0.18 153.045029 1.333 154.039932 1.426 155.029083 0.335 155.037613 0.415 156.024414 0.216 157.019623 1.371 158.04007 2.434 159.010483 0.155 159.035309 2.079 159.047913 0.273 160.019577 0.337 160.030472 0.137 160.043289 0.352 160.055786 0.52 161.038681 0.357 161.050827 0.489 162.034927 1.806 162.046265 0.267 163.030258 3.427 163.038513 0.473 163.042755 0.194 163.054337 0.377 163.066757 0.642 164.024353 0.381 164.038055 0.903 164.050659 1.132 165.045959 0.569 166.021362 0.235 166.039825 0.154 167.029282 0.323 168.037064 1.451 170.052811 0.186 170.07132 0.269 171.010406 0.152 171.023087 0.204 171.035385 0.349 171.055222 0.15 172.019302 1.146 172.030655 0.387 172.043152 15.717 173.014709 0.701 173.019821 0.296 173.02594 0.696 173.038574 0.678 173.051056 4.358 173.517792 0.313 173.521301 0.433 173.524628 0.477 173.526169 0.323 174.034683 0.818 174.046387 4.487 174.058762 0.184 175.03035 1.945 175.035324 0.319 175.041885 0.362 175.054214 0.303 176.030701 0.39 176.038071 0.152 176.049438 0.138 176.062134 1.151 177.013443 0.151 177.046066 0.679 178.021454 0.237 179.029221 3.548 180.024384 0.533 180.037079 0.548 180.055893 0.875 181.040726 0.246 181.044876 2.543 182.035141 0.171 182.0401 0.572 183.035309 0.402 184.030701 1.338 184.043304 0.182 184.05072 0.175 185.038452 0.821 185.051025 1.234 186.027634 0.398 186.033905 1.129 186.046249 1.231 186.058899 0.903 187.030426 0.43 187.041809 0.258 187.054184 3.752 188.025589 0.227 188.043365 0.471 188.049637 0.776 188.061996 2.933 189.045975 1.237 189.069748 0.393 190.021271 0.143 190.041199 18.993 190.054092 0.15 190.064926 0.212 190.077545 21.587 191.025253 0.913 191.029465 0.159 191.035278 0.311 191.049026 4.286 191.085403 18.167 192.036987 1.888 192.0448 0.233 192.056595 0.32 192.093216 1.298 193.032318 0.888 193.040771 1.365 193.044891 0.746 194.040009 0.263 194.052658 0.896 194.060104 0.176 195.047913 1.39 196.05574 0.77 197.01973 1.024 197.050888 0.285 198.027557 1.056 198.033783 0.276 198.04631 0.827 198.071487 0.226 199.035461 5.199 199.041687 1.56 199.054123 2.713 200.030716 0.56 200.043259 0.542 200.049561 0.655 200.061935 0.93 201.045837 0.655 201.051102 3.998 201.057175 0.566 202.041321 2.192 202.046341 0.292 202.077744 4.216 203.049225 2.455 203.06134 0.269 204.024506 0.852 204.033081 0.517 204.057175 2.388 205.03241 0.492 205.04097 1.382 205.044876 0.189 206.040253 4.658 207.035416 0.35 207.04805 0.462 208.055832 1.674 209.045944 0.141 209.050888 0.171 210.033646 0.142 211.041672 1.567 211.055252 0.467 212.037003 0.188 212.043335 0.416 212.050446 0.366 212.062195 0.281 213.033264 0.269 213.038544 0.235 213.045029 0.534 213.051086 0.251 213.056625 0.298 214.041946 0.515 214.052582 0.335 214.064819 1.045 215.049118 0.177 215.054108 0.15 215.072525 1.454 216.057404 5.3 217.032608 0.211 217.066742 0.528 218.040268 0.2 218.060226 2.427 219.044601 0.324 219.048096 0.734 220.043625 0.157 220.052002 5.051 220.055878 1.036 221.051025 0.284 221.063721 0.322 222.04631 0.201 222.071655 0.446 223.066895 1.776 224.030777 1.338 225.038651 0.741 225.057526 0.926 226.046478 8.623 226.053375 0.142 227.05452 1.18 228.044327 1.249 228.049667 0.177 228.057343 11.389 228.06218 3.598 228.068558 0.151 228.080673 0.542 228.084244 0.31 229.038788 0.472 229.041397 0.335 229.052216 57.415001 229.069763 0.713 229.07605 7.625 229.088608 0.8 230.040436 0.246 230.072388 1.8 230.074799 0.72 230.083908 0.412 231.0354 1.037 231.068359 0.973 232.043304 0.591 232.056366 0.363 233.051132 5.315 234.05896 1.102 235.06665 0.294 236.062042 0.132 236.074539 0.233 237.038635 0.252 238.046555 0.317 238.066254 0.329 239.054306 1.204 240.056656 0.319 240.06163 2.164 241.057587 0.381 241.069931 6.864 242.059662 0.245 242.064575 2.725 242.071518 0.15 242.07782 0.363 243.069672 7.466 243.073074 1.882 244.063156 3.891 245.051346 0.134 250.077515 0.266 251.061966 0.418 252.049698 0.596 253.057419 5.819 254.065125 1.415 255.048492 0.373 255.074417 1.393 256.05838 1.107 257.052246 0.424 257.058777 1.019 258.078918 8.034 259.053986 0.271 260.062134 0.624 260.094757 0.344 261.0672 0.487 265.057587 0.231 266.065063 1.016 267.073669 0.465 268.062592 0.48 269.054871 1.238 269.07605 0.925 270.066223 1.716 270.072601 0.218 270.08432 0.166 271.068146 0.346 271.071289 4.793 272.082153 4.945 273.059937 0.658 278.072723 0.749 279.060455 0.505 280.068604 2.979 281.052551 2.274 281.085388 0.293 282.060181 0.412 284.063538 3.664 284.082001 0.363 285.047333 0.677 285.050262 0.319 285.071045 0.719 285.082153 0.242 285.089813 31.336 287.062225 0.306 292.067993 0.421 296.06308 0.522 297.07132 1.492 298.058624 0.331 298.063202 0.154 298.07901 43.912998 298.098389 0.204 299.062866 0.428 301.084412 0.336 305.083954 0.323 308.063416 2.298 309.091644 0.288 310.079041 0.688 321.071991 1.057 323.074371 0.959 325.090149 1.616 336.105621 0.431 337.090057 0.567 364.099945 0.382 379.112732 0.371 381.126953 100.0 381.241547 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010140541 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140541 SCANS=10817 42.033848 0.849 42.346001 1.405 42.348331 2.141 54.033794 1.25 55.029053 0.881 56.049458 0.444 57.044666 9.111 57.048107 0.297 69.044525 0.79 71.048813 0.639 79.02092 0.548 83.02906 0.477 84.055504 37.445999 84.060692 0.547 84.067123 0.325 85.027946 0.826 96.055527 6.962 98.071167 1.132 109.044716 27.702999 109.051384 0.739 110.039818 0.444 111.066597 0.832 113.03978 0.307 114.066124 5.93 121.044678 0.904 122.040031 2.702 123.024162 0.681 123.034325 0.327 124.055496 1.63 128.049835 0.817 129.044907 0.285 129.053909 0.312 132.024353 0.346 133.044617 0.47 134.039917 0.818 135.035309 0.802 135.047806 1.436 136.055878 0.705 138.034973 1.992 146.040009 1.111 147.0354 0.633 148.019348 0.471 148.055695 7.032 148.069458 0.284 149.050949 1.003 149.715088 0.616 150.035019 2.832 152.050644 0.315 153.04567 0.526 160.019577 0.337 160.043472 0.352 160.055801 0.52 161.050781 0.489 162.034958 0.601 163.030273 3.427 163.038513 0.473 163.054504 0.377 163.066895 0.486 164.038071 0.781 164.050934 0.476 165.046219 0.368 172.019547 0.299 173.014893 0.397 173.051422 0.48 173.517792 0.313 173.521164 0.433 173.523788 0.477 174.034668 0.818 174.047729 0.489 175.030441 1.628 176.062256 1.151 177.046188 0.679 180.056793 0.485 185.051163 0.367 187.030426 0.43 187.05423 0.995 188.062241 1.832 189.046143 1.237 190.04126 6.928 190.077682 7.887 191.025604 0.377 191.049118 1.895 191.085571 8.889 192.093369 1.016 193.040726 0.501 199.05426 1.758 200.062393 0.287 201.050888 0.823 202.041534 2.192 202.077744 4.216 203.049347 2.455 204.057251 2.388 205.041016 1.382 208.055405 0.622 212.06221 0.281 213.056625 0.298 214.042297 0.515 214.064728 1.045 215.072525 1.454 216.05777 5.3 217.066742 0.528 218.060242 2.427 219.044998 0.324 220.052155 5.051 222.071716 0.446 223.066971 1.776 225.058044 0.313 226.046661 2.232 227.055923 0.446 228.058594 5.351 228.084244 0.31 229.052383 19.726999 229.07637 3.072 230.074799 0.72 231.068665 0.973 232.056656 0.304 233.051147 0.31 240.060684 1.299 241.069916 4.079 242.064499 2.725 243.069672 7.466 244.063156 3.891 251.062088 0.418 252.05043 0.285 253.057571 5.819 254.064926 0.351 255.048294 0.373 255.075424 1.393 256.058685 1.107 257.058777 1.019 258.078918 8.034 260.094757 0.344 261.0672 0.487 266.065063 1.016 267.073669 0.465 268.062592 0.48 269.054871 1.238 270.066284 1.716 271.071289 4.793 272.082153 4.945 273.059937 0.658 278.072876 0.749 280.068848 2.979 281.052551 2.274 281.085388 0.293 284.063873 2.268 285.050262 0.319 285.090057 17.32 287.062225 0.306 292.067657 0.421 296.06308 0.522 297.071533 1.492 298.079346 33.592999 299.06308 0.428 301.084412 0.336 305.083954 0.323 308.063477 2.298 309.091644 0.288 310.079041 0.688 321.071991 1.057 323.074371 0.959 325.090149 1.616 336.105621 0.431 337.090057 0.567 364.099945 0.382 379.112732 0.371 381.126953 100.0 381.241547 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010140542 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140542 SCANS=10818 42.033848 2.267 54.033794 3.338 55.029053 2.354 56.049458 1.185 57.044666 24.332001 57.048107 0.793 69.044525 2.111 71.048988 1.338 79.021118 1.083 83.02906 1.275 84.055511 100.0 84.060692 1.461 84.067123 0.867 96.055527 18.591999 98.071167 3.024 109.044716 73.982002 109.051384 1.974 110.039818 1.187 111.066597 2.222 113.03978 0.821 114.066124 15.837 121.044678 2.414 122.040031 7.216 123.024162 1.82 123.034325 0.873 124.055496 4.354 128.049835 2.183 129.044907 0.762 132.024353 0.925 133.044617 1.255 134.039917 2.185 135.035309 2.142 135.047806 3.834 136.055878 1.883 138.034973 5.319 146.040009 2.966 147.0354 1.69 148.019348 1.258 148.055695 18.780001 148.069458 0.76 149.050949 2.679 150.035019 7.562 152.050644 0.842 153.04567 1.406 160.019577 0.899 160.043472 0.941 160.055801 1.388 161.050781 1.306 162.034958 1.605 163.030273 9.152 163.054504 1.008 163.066895 1.299 164.038071 2.087 164.050934 1.272 165.046219 0.982 172.019547 0.798 173.014893 1.06 173.051422 1.282 173.517792 0.835 173.521164 1.157 173.523392 1.273 174.034668 2.184 174.047729 1.307 175.030441 4.349 176.062256 3.074 177.046188 1.813 180.056793 1.294 185.051163 0.98 187.030426 1.148 187.05423 2.658 188.062241 4.891 189.046143 3.305 190.04126 18.500999 190.077682 21.063 191.025604 1.007 191.049118 5.061 191.085571 23.738001 192.093369 2.712 193.040726 1.338 199.05426 4.695 200.062393 0.767 201.050888 2.198 202.041534 5.854 202.077744 11.26 203.049347 6.557 204.057251 6.378 205.041016 3.692 208.055405 1.662 212.06221 0.75 213.056625 0.795 214.042297 1.375 214.064728 2.79 215.072525 3.884 216.05777 14.153 217.066742 1.409 218.060242 6.483 219.044998 0.866 220.052155 13.489 222.071716 1.191 223.066971 4.744 225.058044 0.836 226.046661 5.96 227.055923 1.192 228.058594 14.29 228.084244 0.828 229.052383 52.681999 229.07637 8.205 230.074799 1.924 231.068665 2.598 232.056656 0.813 233.051147 0.828 240.060684 3.47 241.069916 10.893 242.064499 7.278 243.069672 19.938999 244.063156 10.392 251.062088 1.117 252.05043 0.76 253.057571 15.539 254.064926 0.936 255.048294 0.995 255.075424 3.72 256.058685 2.957 257.058777 2.722 258.078918 21.455 260.094757 0.918 261.0672 1.301 266.065063 2.713 267.073669 1.241 268.062592 1.283 269.054871 3.305 270.066284 4.582 271.071289 12.799 272.082153 13.207 273.059937 1.757 278.072876 2.0 280.068848 7.956 281.052551 6.072 281.085388 0.784 284.063873 6.057 285.050262 0.852 285.090179 46.255001 287.062225 0.818 292.067657 1.125 296.06308 1.394 297.071533 3.985 298.079346 89.711998 299.06308 1.142 305.083954 0.864 308.063477 6.137 309.091644 0.77 310.079041 1.838 321.071991 2.823 323.074371 2.561 325.090149 4.315 336.105621 1.152 337.090057 1.515 364.099945 1.02 379.112732 0.99 381.127594 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140543 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140543 SCANS=10819 42.346001 1.405 42.348331 2.141 71.048676 0.639 79.020775 0.548 84.055199 0.509 85.027946 0.826 129.053909 0.312 149.715088 0.616 163.038513 0.473 173.524597 0.434 285.089386 3.955 298.079285 0.682 301.084412 0.336 381.126953 100.0 381.241547 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010140544 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140544 SCANS=10820 84.055305 63.056 109.044662 25.087 173.523407 35.182999 285.090698 100.0 298.079498 61.609001 381.127533 34.144001 END IONS BEGIN IONS TITLE=CCMSLIB00010140545 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140545 SCANS=10821 42.033829 1.914 54.033756 3.245 55.029003 2.354 56.049492 0.841 57.04464 24.332001 69.044495 2.111 71.048927 1.338 79.021118 1.083 83.02903 1.275 84.055489 100.0 84.060745 1.461 84.067123 0.867 96.055496 18.591999 98.071121 2.971 109.044701 73.982002 109.051476 1.779 110.039742 1.187 111.066551 1.599 114.066101 15.837 121.044601 2.021 122.040031 6.467 123.024277 1.514 123.034325 0.873 124.055473 4.354 128.049637 2.044 129.044907 0.762 133.044556 1.255 134.039795 2.185 135.035294 2.142 135.047745 3.834 136.055878 1.338 138.034988 5.319 146.039948 2.966 147.035461 1.625 148.019531 1.258 148.055679 18.16 148.069458 0.76 149.050842 2.237 150.035004 7.562 152.050903 0.751 153.045761 1.406 160.019653 0.899 160.043472 0.941 160.055847 1.388 161.050949 1.306 162.034912 1.565 163.030258 9.068 163.054306 0.872 163.066895 1.299 164.038116 2.002 164.051132 1.181 165.045776 0.982 173.014755 1.035 173.05127 1.282 173.523392 1.273 174.034729 2.184 174.048538 1.046 175.030411 3.968 176.06221 2.913 177.046082 1.813 180.056458 1.294 185.051117 0.98 187.03038 1.148 187.054184 2.319 188.062164 4.274 189.046188 3.074 190.04126 18.500999 190.077698 21.063 191.025604 1.007 191.049118 5.061 191.085602 23.738001 192.093323 2.712 193.040909 1.338 199.054245 4.446 200.062393 0.767 201.051041 2.198 202.041687 5.229 202.077774 11.26 203.049255 6.557 204.057449 6.378 205.041031 3.692 208.055283 1.662 212.06221 0.75 214.041855 1.375 214.064819 2.79 215.072479 3.115 216.057831 14.153 217.066422 1.409 218.060242 6.483 219.044998 0.866 220.052185 13.489 222.071548 1.191 223.067001 4.744 226.046753 5.955 227.056351 1.192 228.058594 14.29 229.052429 52.681999 229.07634 7.8 230.074646 1.924 231.068573 2.598 232.056656 0.813 240.060608 3.47 241.070053 10.893 242.064438 7.198 243.069656 19.938999 244.063156 10.392 251.061813 1.117 253.057632 15.539 254.065475 0.796 255.048538 0.995 255.075653 3.72 256.058258 2.887 257.059021 2.443 258.078979 21.455 266.065125 2.316 267.073761 1.241 268.063324 1.184 269.055145 3.02 270.066284 4.582 271.071533 11.485 272.082214 13.207 273.060364 1.757 278.072968 2.0 280.068939 7.956 281.052612 6.057 281.085388 0.784 284.063904 6.057 285.050415 0.82 285.090271 46.125999 287.062561 0.789 292.067688 1.125 296.06308 1.394 297.071625 3.985 298.079468 89.711998 305.083954 0.864 308.06369 6.137 310.078735 1.423 321.072144 2.823 323.074097 2.549 325.089966 3.793 336.104858 1.152 337.089569 1.371 364.098938 0.861 379.112732 0.99 381.127777 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140546 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140546 SCANS=10822 42.346001 1.405 42.348331 2.141 71.048676 0.639 79.020775 0.548 84.055199 0.509 85.027946 0.826 129.053909 0.312 149.715088 0.616 163.038513 0.473 285.089386 3.955 298.079285 0.682 301.084412 0.336 381.126923 100.0 381.241547 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010140547 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140547 SCANS=10823 40.763695 0.078 41.267567 0.103 41.771526 0.168 50.015175 0.91 51.023006 0.907 52.030823 0.127 53.038631 0.127 58.06485 1.034 62.01519 0.218 63.02298 3.159 65.038612 1.109 70.06501 0.144 74.015121 2.908 75.022957 1.681 76.030769 2.602 77.038605 1.964 78.046448 3.165 85.007401 0.106 86.01516 0.926 87.022972 5.33 88.030792 0.401 89.038612 2.401 91.054268 0.574 95.049179 1.785 96.08062 0.143 98.015144 4.649 99.022972 1.941 100.030792 1.38 101.038612 0.158 102.046455 6.078 105.044769 0.287 110.015175 2.08 111.022995 3.89 112.030846 0.122 113.038643 2.093 114.046638 0.067 115.054283 8.868 115.056412 0.099 119.04924 0.162 122.01516 1.586 123.022972 1.352 124.030815 1.067 125.038651 1.52 126.040977 0.083 126.046455 10.981 127.054268 0.172 128.062057 6.542 128.064285 0.064 129.044739 0.115 134.015198 0.461 135.023026 0.652 136.030869 0.177 137.038666 1.722 138.04657 0.213 139.054337 4.76 140.062378 0.079 141.069946 3.853 143.049271 0.2 145.06485 0.27 149.038727 1.943 149.701889 0.09 149.704208 0.097 149.707672 0.144 149.713287 0.065 149.716202 0.443 149.718384 0.084 149.721481 0.164 149.729446 0.091 150.039413 0.22 150.046524 29.332001 150.053116 0.199 150.055557 0.076 151.047089 0.096 151.050735 0.071 151.054337 11.408 152.048706 0.13 152.054825 0.612 152.062088 100.0 152.064774 0.086 152.069107 0.736 152.071503 0.333 152.076614 0.087 153.065659 0.08 155.06044 0.124 161.034653 0.07 161.038712 7.195 162.04657 3.102 163.054291 1.398 164.06221 1.604 165.061798 0.23 165.069962 43.609001 165.073166 0.137 165.078232 0.249 166.069458 0.068 166.077805 10.378 167.07724 0.433 167.085571 69.978996 167.088943 0.988 167.092621 0.523 167.09639 0.22 168.057281 0.059 168.08931 0.085 169.064926 1.579 170.118149 0.187 173.514893 0.144 173.5177 0.198 173.522964 0.313 173.527313 0.068 173.53096 0.203 173.53331 0.159 197.164719 0.281 477.287262 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010140548 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140548 SCANS=10824 58.06485 5.017 70.06501 0.698 96.08062 0.695 152.061996 8.003 165.070038 8.019 166.07782 3.062 167.085617 100.0 170.118149 0.907 173.514893 0.698 173.5177 0.961 173.521805 1.499 173.53096 0.983 173.53331 0.772 197.164719 1.365 477.287262 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010140549 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140549 SCANS=10825 58.064857 5.609 70.06501 0.78 96.08062 0.777 152.061996 8.947 165.069962 8.965 166.07782 3.423 167.085587 100.0 173.514893 0.781 173.530792 1.098 173.53331 0.863 END IONS BEGIN IONS TITLE=CCMSLIB00010140550 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140550 SCANS=10826 58.064823 1.226 165.07077 0.752 167.085617 100.0 170.118149 0.907 173.5177 0.961 173.531158 0.9 197.164719 1.365 END IONS BEGIN IONS TITLE=CCMSLIB00010140551 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140551 SCANS=10827 167.085648 100.0 173.521805 2.934 477.287262 1.302 END IONS BEGIN IONS TITLE=CCMSLIB00010140552 PEPMASS=562.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1071992-99-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 INCHIAUX=LSXUTRRVVSPWDZ-MKKUMYSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140552 SCANS=10828 167.085571 100.0 173.514893 22.135 173.53331 24.469999 END IONS BEGIN IONS TITLE=CCMSLIB00010140555 PEPMASS=298.115 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=MCE-DRUG NAME=Nelarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140555 SCANS=10831 40.018257 0.226 41.038719 0.063 41.517651 0.269 41.764259 0.047 42.033924 2.866 43.017933 0.217 43.029182 2.541 44.037045 0.046 45.033604 0.196 53.013485 0.252 53.997478 0.071 54.021358 0.675 55.017902 0.441 55.02916 3.937 56.036983 0.07 57.013531 0.15 57.033569 0.672 57.0448 3.054 57.069962 0.181 58.932705 0.057 59.029152 0.044 61.010696 0.183 61.028435 0.135 63.0229 0.058 63.997791 0.159 65.013435 1.375 66.02124 0.11 67.026428 0.085 67.029076 22.014999 67.031166 0.193 67.033501 0.037 68.013107 0.207 68.02433 1.109 68.94265 0.049 69.008362 0.031 69.033333 0.232 69.044746 0.559 71.012802 0.202 73.028488 0.164 79.016571 0.115 79.021248 1.202 79.029091 0.256 80.024361 3.078 81.008339 0.098 81.032173 0.682 82.040001 2.798 83.024063 0.083 83.029106 0.276 83.047874 0.668 84.05558 0.035 85.02845 0.221 89.038635 0.031 91.054298 0.061 92.024368 2.191 93.008385 0.666 93.032196 0.132 94.040001 2.724 94.042564 0.034 96.055687 0.114 97.028656 0.061 98.034935 0.08 106.027489 0.12 106.040024 0.04 107.024017 0.204 107.030968 0.057 107.035278 9.045 107.038597 0.054 108.043121 1.976 109.027245 0.056 109.0448 0.778 109.050949 1.85 110.034966 4.299 110.038399 0.055 121.050911 3.735 122.034851 0.031 123.066498 0.114 124.038025 0.153 124.050636 1.149 127.03772 1.865 128.045547 2.012 134.022491 0.049 134.0401 0.083 134.046188 15.166 134.051071 0.135 134.053802 0.046 135.030212 0.896 136.014282 0.207 142.061234 0.357 146.95665 0.061 148.06192 0.153 149.036667 0.034 149.038742 0.099 149.045868 22.280001 149.049561 0.028 149.052933 0.176 149.057007 0.043 149.073486 0.075 149.712341 0.061 149.715912 0.138 149.718445 0.096 149.721237 0.027 151.048981 3.716 152.033005 0.491 153.040817 6.002 153.048203 0.043 154.024857 0.5 164.056747 0.03 164.967239 0.031 165.069672 0.128 166.020325 0.092 166.029892 0.173 166.039322 0.614 166.046341 0.422 166.049637 0.047 166.059341 0.117 166.061646 0.251 166.064178 0.663 166.072479 100.0 166.080719 0.75 166.082962 0.228 166.085434 0.117 166.087814 0.108 166.089859 0.045 166.09259 0.041 166.098892 0.542 166.105499 0.682 166.114944 0.235 166.12439 0.135 167.048187 0.128 167.056549 21.763 167.06488 0.172 167.0672 0.057 167.09024 0.118 169.060883 0.042 173.522049 0.045 173.524078 0.077 173.526627 0.029 174.951828 0.027 178.947525 0.057 190.066391 0.13 191.072601 0.141 192.962158 0.193 193.970276 0.171 208.083176 0.258 232.082214 0.099 237.960083 0.226 240.021362 0.128 268.053497 0.274 268.554962 0.069 280.105072 0.084 298.115356 4.534 END IONS BEGIN IONS TITLE=CCMSLIB00010140556 PEPMASS=298.115 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=MCE-DRUG NAME=Nelarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140556 SCANS=10832 41.038719 0.071 41.516911 0.217 41.519146 0.196 42.033947 0.252 43.017933 0.244 43.029217 0.138 45.033604 0.22 55.017902 0.496 55.029186 0.263 57.033569 0.756 57.044815 0.234 57.069962 0.204 58.932705 0.064 61.010723 0.205 61.028435 0.152 63.997791 0.178 67.029144 0.758 69.033508 0.261 71.012802 0.228 73.028488 0.185 79.021248 1.352 80.024445 0.114 82.040016 0.265 85.02845 0.248 91.054298 0.068 92.024551 0.096 94.040031 0.428 97.028656 0.069 107.023918 0.087 107.035332 0.541 108.043297 0.159 109.044891 0.496 109.050995 1.566 110.034981 1.696 121.050926 0.664 123.066467 0.128 124.050659 1.173 127.037697 0.09 128.045547 1.546 134.046234 7.558 135.030243 0.718 136.01445 0.089 142.061279 0.402 146.95665 0.068 148.061935 0.156 149.04599 15.549 149.073486 0.085 151.049011 2.291 153.040863 4.298 154.024933 0.113 165.069672 0.144 166.020325 0.103 166.029892 0.195 166.039322 0.69 166.046341 0.474 166.07254 100.0 166.098892 0.61 166.105499 0.766 166.114944 0.264 166.12439 0.151 167.056595 19.992001 167.09024 0.132 178.947525 0.064 190.066391 0.146 191.072601 0.158 192.962265 0.114 193.970779 0.078 208.083313 0.275 232.082214 0.112 237.960083 0.254 240.021362 0.144 268.053497 0.308 268.554962 0.077 280.105072 0.095 298.115356 5.098 END IONS BEGIN IONS TITLE=CCMSLIB00010140557 PEPMASS=298.115 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=MCE-DRUG NAME=Nelarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140557 SCANS=10833 41.038719 0.156 41.516945 0.199 41.519077 0.179 42.033947 0.552 43.017933 0.535 43.029217 0.301 45.033604 0.482 55.017902 1.087 55.029186 0.576 57.033569 1.656 57.044815 0.513 57.06995 0.239 58.932705 0.141 61.010723 0.45 61.028435 0.333 63.997791 0.391 67.029144 1.662 69.033508 0.572 71.012802 0.499 73.028488 0.404 79.021255 1.219 80.024445 0.251 82.040016 0.581 85.02845 0.544 91.054298 0.15 92.024551 0.211 94.040031 0.939 97.028656 0.15 107.023918 0.192 107.035332 1.185 108.043297 0.349 109.050995 3.431 110.034981 3.716 121.050926 1.455 123.066467 0.281 124.050659 2.57 127.037697 0.198 128.045547 3.387 134.046234 16.559 135.030243 1.573 136.01445 0.196 142.061279 0.88 146.95665 0.15 148.061935 0.342 149.045975 34.067001 149.073486 0.185 151.049011 5.02 153.040863 9.417 154.024933 0.248 165.069672 0.316 166.039337 0.676 166.046356 0.348 166.072617 100.0 166.098892 0.692 166.105469 0.748 166.114639 0.261 167.056595 43.800999 167.09024 0.29 178.947525 0.139 190.066391 0.321 191.072601 0.346 192.962265 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010140558 PEPMASS=298.115 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=MCE-DRUG NAME=Nelarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140558 SCANS=10834 41.516914 0.217 41.519165 0.196 57.069992 0.192 79.021271 1.352 109.044907 0.496 149.047165 0.092 166.020325 0.103 166.029938 0.195 166.039383 0.69 166.046402 0.474 166.072571 100.0 166.098938 0.573 166.105591 0.75 166.115143 0.264 166.124268 0.132 167.056839 0.097 208.083771 0.158 232.081512 0.073 237.960281 0.254 240.021362 0.144 268.053497 0.308 268.554962 0.077 280.105072 0.074 298.115387 5.098 END IONS BEGIN IONS TITLE=CCMSLIB00010140559 PEPMASS=298.115 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=MCE-DRUG NAME=Nelarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-UHTZMRCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140559 SCANS=10835 41.516895 0.207 41.519154 0.187 57.069942 0.215 79.021217 1.248 109.044868 0.478 149.046631 0.167 166.029846 0.195 166.039246 0.656 166.046249 0.443 166.072479 100.0 166.098846 0.642 166.105408 0.808 166.114883 0.277 166.124496 0.159 167.056534 0.184 193.970779 0.082 208.083038 0.29 232.082672 0.118 237.959625 0.119 280.105072 0.1 298.115265 2.131 END IONS BEGIN IONS TITLE=CCMSLIB00010140560 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140560 SCANS=10836 40.018261 0.247 42.033913 0.086 43.017818 0.11 43.02916 0.075 45.033352 0.096 46.995071 0.046 52.018219 1.51 53.002228 0.094 54.010017 0.075 54.033863 1.152 55.017868 1.698 56.049561 0.087 57.033348 0.325 61.010632 0.067 61.028404 0.088 63.010323 0.058 63.997738 0.169 64.015625 0.043 64.018173 24.988001 64.020874 0.145 65.013412 0.053 65.025978 0.064 66.033836 0.89 67.029053 0.165 69.03334 0.129 71.012619 0.122 73.028168 0.084 77.01342 0.088 79.005325 0.044 79.021141 0.342 81.044731 4.595 81.046928 0.07 82.02874 5.602 84.044395 0.278 85.028206 0.139 90.021324 0.049 91.029076 4.97 91.032417 0.051 92.036995 0.052 93.044724 1.734 105.044746 0.052 107.02404 0.152 107.047821 0.045 108.055611 3.646 109.039665 0.226 117.032181 0.095 118.031998 0.036 118.034981 0.201 118.039963 50.701 118.042404 0.744 118.045013 0.485 118.048035 0.088 118.050507 0.039 118.05619 0.039 119.035271 0.051 134.058746 0.043 135.042526 0.038 135.045593 0.04 135.05545 0.122 135.06041 0.529 135.066437 100.0 135.068924 1.616 135.072128 0.814 135.076477 0.932 135.084961 0.662 135.090057 0.472 135.097382 0.166 135.103973 0.094 136.050568 10.121 136.053192 0.115 136.056564 0.08 144.947311 0.2 147.066559 0.162 148.074371 0.038 149.082382 0.037 149.714355 0.114 149.717102 0.096 149.719635 0.077 172.074371 0.069 173.08226 0.043 173.522873 0.077 173.525513 0.095 177.077179 0.444 201.077194 0.249 207.087845 0.116 267.109009 6.176 END IONS BEGIN IONS TITLE=CCMSLIB00010140561 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140561 SCANS=10837 43.017818 0.211 45.033352 0.183 55.017719 0.499 57.033348 0.621 61.028404 0.168 69.03334 0.247 71.012619 0.234 73.028168 0.16 79.020973 0.261 85.028206 0.266 93.044579 0.81 108.055481 1.133 118.039879 8.454 135.066315 100.0 135.076584 1.78 135.084961 1.265 135.09024 0.902 135.097382 0.318 135.103973 0.18 136.050491 2.591 144.947327 0.382 149.720078 0.147 173.525223 0.181 177.077164 0.389 201.076767 0.171 267.109009 11.8 END IONS BEGIN IONS TITLE=CCMSLIB00010140562 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140562 SCANS=10838 43.017818 0.231 45.033352 0.2 55.017719 0.546 57.033363 0.679 61.028404 0.184 69.03334 0.27 71.012619 0.255 73.028168 0.175 79.020973 0.286 85.028236 0.291 93.044579 0.885 108.055481 1.239 118.039871 9.243 135.066452 100.0 135.076218 1.783 135.0905 0.874 135.097794 0.304 135.10405 0.164 136.050491 2.833 173.524323 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010140563 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140563 SCANS=10839 57.033298 0.172 85.028152 0.155 118.040039 0.241 135.066284 100.0 135.076767 1.78 135.085037 1.265 135.090286 0.902 135.097351 0.318 135.103897 0.18 144.947433 0.382 173.526276 0.156 177.077164 0.389 201.076767 0.171 267.109253 2.032 END IONS BEGIN IONS TITLE=CCMSLIB00010140564 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140564 SCANS=10840 135.066147 100.0 135.076859 1.597 135.084854 1.52 135.089737 0.817 135.096939 0.389 144.947113 0.308 149.720078 0.232 267.108978 18.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010140565 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140565 SCANS=10841 43.017818 0.231 45.033352 0.2 55.017719 0.546 57.033363 0.679 61.028404 0.184 69.03334 0.27 71.012619 0.255 73.028168 0.175 85.028236 0.291 93.044579 0.885 108.055481 1.239 118.039871 9.243 135.066452 100.0 135.076218 1.783 135.0905 0.874 135.097794 0.304 135.10405 0.164 136.050491 2.833 END IONS BEGIN IONS TITLE=CCMSLIB00010140566 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140566 SCANS=10842 57.033298 0.172 85.028152 0.155 118.040039 0.241 135.066284 100.0 135.076767 1.78 135.085037 1.265 135.090286 0.902 135.097351 0.318 135.103897 0.18 177.077164 0.389 201.076767 0.171 267.109253 2.032 END IONS BEGIN IONS TITLE=CCMSLIB00010140567 PEPMASS=267.109 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=MCE-DRUG NAME=tubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 INCHIAUX=HDZZVAMISRMYHH-KCGFPETGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140567 SCANS=10843 135.066132 100.0 135.076859 1.597 135.084854 1.52 135.089737 0.817 135.096939 0.389 267.108948 18.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010140568 PEPMASS=381.183 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=MCE-DRUG NAME=Selitrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1 INCHIAUX=OEBIHOVSAMBXIB-SJKOYZFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140568 SCANS=10844 40.461868 0.319 42.352413 1.668 42.354706 1.87 55.054138 1.304 63.022907 1.026 64.026245 0.362 65.038567 1.416 77.038567 0.692 89.038559 1.364 90.041908 0.78 90.046326 0.652 91.054161 3.254 92.057541 1.272 95.04911 2.311 96.052452 1.073 102.046349 0.314 103.054161 5.334 104.057503 2.942 105.044724 0.476 109.04464 0.355 115.054199 10.368 116.057556 5.955 116.062012 14.351 117.057259 1.804 117.065361 10.318 117.069824 2.214 118.060654 0.75 118.073196 1.248 120.05558 0.333 128.05011 1.508 130.065109 2.768 131.049118 0.965 131.068512 1.715 132.052444 0.937 135.047897 1.349 135.06636 1.148 136.055618 1.818 143.072952 2.259 144.056946 18.753 144.076248 1.389 144.08078 13.432 145.027069 0.367 145.060349 14.995 145.064484 0.756 145.084122 10.466 145.087555 0.344 146.058548 1.114 146.068222 0.553 147.066483 4.191 148.055664 6.746 149.704102 0.454 149.711548 0.72 149.713516 1.003 149.716339 1.958 149.718948 1.096 149.72821 0.452 150.071411 2.757 152.087036 5.115 154.065125 0.442 158.060013 4.791 159.063873 3.635 159.067444 0.844 160.055771 3.456 160.07254 1.07 160.087067 0.336 161.046005 3.446 161.063507 1.81 161.082199 0.43 162.071426 16.070999 163.061737 0.909 163.0793 0.999 166.065109 0.319 167.073059 5.712 168.080765 0.424 171.066498 0.802 172.055893 10.503 173.046066 3.419 173.063705 2.078 173.082352 1.461 173.521637 0.918 173.524063 1.151 173.526291 0.632 173.528503 0.898 174.054962 0.901 174.071548 12.786 174.089508 0.82 175.061935 3.875 176.070755 37.648998 176.087341 5.932 177.067398 0.655 177.074112 28.712 177.078629 0.392 178.048889 0.322 178.066376 1.51 178.102936 1.051 180.08136 1.089 181.088394 0.917 182.09668 17.912001 185.063538 1.8 186.071533 6.531 187.061478 0.472 187.079346 21.789 187.09816 4.651 188.087204 4.958 190.103165 1.83 191.056473 1.343 200.087311 5.97 201.09581 0.849 202.102905 74.092003 203.097977 1.672 204.08255 0.806 204.118759 9.693 212.088303 0.954 213.077652 10.27 215.093307 7.948 219.129883 6.339 230.09874 9.61 231.088058 0.798 237.1241 0.874 238.12709 0.921 249.123962 9.25 250.127243 12.655 254.096741 5.408 280.063721 1.232 280.100464 1.704 309.102234 0.345 320.147156 0.824 336.164429 0.738 346.14621 1.006 363.172699 2.319 364.157043 14.493 381.071899 0.762 381.134857 0.685 381.185547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140569 PEPMASS=381.183 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=MCE-DRUG NAME=Selitrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1 INCHIAUX=OEBIHOVSAMBXIB-SJKOYZFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140569 SCANS=10845 42.352413 1.668 42.354706 1.87 55.054081 1.304 91.054054 2.113 103.054024 1.663 104.05735 0.97 115.054131 2.406 128.050293 1.508 130.065033 1.924 131.068619 1.019 135.047882 1.349 135.06633 1.148 136.055634 1.818 144.05687 10.786 144.080795 12.941 145.060501 6.937 145.084091 9.905 146.058472 1.114 147.066467 4.191 148.055664 6.746 150.071426 2.757 152.087036 5.115 158.059921 3.98 159.064667 3.281 160.055786 3.456 160.072815 1.07 161.046021 3.446 161.063446 1.81 162.071426 16.070999 163.061737 0.909 163.079269 0.999 167.073074 5.712 171.066406 0.802 172.055969 10.503 173.046066 3.419 173.06369 2.078 173.082336 1.461 173.521851 0.918 173.528503 0.898 174.054962 0.901 174.071564 12.786 174.089203 0.82 175.062012 3.875 176.070892 4.495 176.087387 5.932 177.074554 3.495 178.06633 1.51 178.102936 1.051 180.081528 1.089 181.088181 0.917 182.09671 17.912001 185.063202 1.032 186.071579 6.531 187.079361 21.789 187.098236 4.651 188.08725 4.958 190.103165 1.83 191.056458 1.343 200.087341 5.97 201.09581 0.849 202.102951 74.092003 203.097946 1.672 204.082947 0.806 204.118759 9.693 212.088608 0.954 213.077652 10.27 215.093414 7.948 219.129883 6.339 230.099579 9.61 231.088058 0.798 237.1241 0.874 238.12709 0.921 249.123993 9.25 250.127258 12.655 254.096756 5.408 280.063721 1.232 280.100647 1.704 320.147156 0.824 336.165619 0.738 364.158112 6.543 381.071899 0.762 381.134857 0.685 381.185547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140570 PEPMASS=381.183 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=MCE-DRUG NAME=Selitrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1 INCHIAUX=OEBIHOVSAMBXIB-SJKOYZFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140570 SCANS=10846 55.054081 1.76 91.054054 2.851 103.054024 2.244 104.05735 1.309 115.054131 3.247 128.050293 2.035 130.065033 2.596 131.068619 1.375 135.047882 1.821 135.06633 1.549 136.055634 2.453 144.05687 14.557 144.080734 17.466999 145.060501 9.363 145.084045 13.369 146.058472 1.504 147.066467 5.657 148.055664 9.105 150.071426 3.721 152.087036 6.903 158.059921 5.371 159.064667 4.428 160.055786 4.665 160.072815 1.445 161.046021 4.65 161.063446 2.442 162.071426 21.691 163.061737 1.227 163.079269 1.348 167.073074 7.71 171.066406 1.083 172.055969 14.175 173.046066 4.615 173.06369 2.804 173.082336 1.972 173.521255 1.176 174.054962 1.216 174.071564 17.257 174.089203 1.107 175.062012 5.229 176.07074 6.067 176.087387 8.007 177.074738 3.835 178.06633 2.038 178.102936 1.419 180.081528 1.47 181.088181 1.237 182.09671 24.174999 185.063202 1.393 186.071579 8.814 187.079361 29.408001 187.098236 6.278 188.08725 6.691 190.103165 2.47 191.056458 1.812 200.087341 8.057 201.09581 1.146 202.102951 100.0 203.097946 2.257 204.082947 1.088 204.118759 13.083 212.088608 1.287 213.077652 13.861 215.093414 10.727 219.129883 8.555 230.099579 12.971 231.088058 1.078 254.096756 7.299 280.063721 1.663 280.100647 2.3 336.165619 0.996 364.155701 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010140571 PEPMASS=381.183 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=MCE-DRUG NAME=Selitrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1 INCHIAUX=OEBIHOVSAMBXIB-SJKOYZFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140571 SCANS=10847 42.352413 1.668 42.354694 1.87 144.080872 4.388 145.084167 3.472 173.528503 0.898 176.070953 1.682 177.074738 1.253 202.103058 1.362 237.1241 0.874 238.127228 0.869 249.123962 9.25 250.127243 12.655 320.147156 0.824 364.158539 3.665 381.071899 0.762 381.134857 0.685 381.185699 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140572 PEPMASS=381.183 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=MCE-DRUG NAME=Selitrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1 INCHIAUX=OEBIHOVSAMBXIB-SJKOYZFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140572 SCANS=10848 42.352413 2.011 42.354733 1.863 144.080841 14.206 145.084137 10.266 173.52243 1.791 176.07103 8.228 177.074341 6.819 202.103027 8.582 238.126968 1.798 249.124039 14.77 250.127289 20.632 364.158142 12.765 381.185272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140573 PEPMASS=413.234 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=MCE-DRUG NAME=1384082-96-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1 INCHIAUX=WKDNQONLGXOZRG-TXDAUAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140573 SCANS=10849 42.033867 2.31 43.041676 0.595 44.049507 8.715 45.044727 1.26 45.913284 1.54 45.915897 2.053 54.03384 1.706 70.05246 4.543 71.06028 17.287001 83.060295 1.105 91.054291 0.804 130.065186 1.392 149.702896 0.512 149.71048 0.53 149.715103 1.727 149.717987 1.209 149.722458 0.62 149.726166 0.618 173.517548 0.534 173.521576 0.427 173.524048 0.926 173.526215 0.664 179.086044 0.832 193.089203 0.638 205.089462 0.768 206.097046 0.895 230.096069 0.666 231.092041 22.518 232.100037 3.894 233.107559 4.846 244.110901 0.576 245.107452 0.964 246.103668 1.033 254.09642 0.52 255.104553 0.822 256.110931 0.771 257.108063 1.019 259.121124 1.461 260.118011 0.833 268.112762 1.053 269.109467 0.678 271.123566 0.911 272.120514 0.827 273.12674 4.632 274.134583 4.598 280.112244 2.088 281.115723 3.233 282.116577 2.136 283.121582 2.244 284.118927 5.082 285.141266 0.562 286.122681 2.292 287.128357 0.597 294.127594 3.568 295.124939 5.296 296.141876 5.082 297.139832 0.797 299.129669 2.976 300.137695 15.264 301.145416 24.285 302.15329 6.21 306.12793 0.601 307.123566 3.783 308.131226 3.122 309.139343 4.875 311.154907 4.843 313.145721 1.446 320.143219 0.693 321.139252 2.403 322.14624 2.003 323.110504 0.574 323.154541 13.831 325.145599 0.984 327.161987 0.543 331.122894 0.246 337.170166 7.981 339.160339 1.161 340.168671 1.336 343.18045 1.134 381.20752 7.477 413.105042 0.598 413.233795 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140574 PEPMASS=413.234 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=MCE-DRUG NAME=1384082-96-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1 INCHIAUX=WKDNQONLGXOZRG-TXDAUAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140574 SCANS=10850 42.033867 2.31 43.041676 0.595 44.049507 8.715 45.044727 1.26 45.913284 1.54 45.915897 2.053 54.03384 1.706 70.052444 4.543 71.06028 17.287001 83.060295 1.105 91.054291 0.804 130.065186 1.392 173.517548 0.534 173.523697 0.821 179.086044 0.832 193.089203 0.638 205.089462 0.768 206.097046 0.895 230.096069 0.666 231.092072 22.518 232.100067 3.894 233.107574 4.846 244.110901 0.576 245.107452 0.964 246.103668 1.033 254.09642 0.52 255.104553 0.822 256.110931 0.771 257.108063 1.019 259.121124 1.461 260.118011 0.833 268.112762 1.053 269.109467 0.678 271.123566 0.911 272.120514 0.827 273.12674 4.632 274.134613 4.598 280.112213 2.088 281.115723 3.233 282.116577 2.136 283.121582 2.244 284.118958 5.082 285.141266 0.562 286.122742 2.292 287.128357 0.597 294.127563 3.568 295.125244 5.296 296.141876 5.082 297.139832 0.797 299.129639 2.976 300.137726 15.264 301.145447 24.285 302.153351 6.21 306.12793 0.601 307.123688 3.783 308.131226 3.122 309.139343 4.875 311.154938 4.843 313.145721 1.446 320.143219 0.693 321.139404 2.403 322.146149 2.003 323.110504 0.574 323.154663 13.831 325.145599 0.984 327.161987 0.543 337.170197 7.981 339.160339 1.161 340.168701 1.336 343.18045 1.134 381.207947 3.794 413.105042 0.598 413.233795 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140575 PEPMASS=413.234 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=MCE-DRUG NAME=1384082-96-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1 INCHIAUX=WKDNQONLGXOZRG-TXDAUAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140575 SCANS=10851 42.033867 9.514 43.041676 2.45 44.049507 35.886002 45.044727 5.189 54.03384 7.024 70.052444 18.707001 71.06028 71.185997 83.060295 4.548 91.054291 3.309 130.065186 5.733 173.52449 3.358 179.086044 3.425 193.089203 2.627 205.089462 3.161 206.097046 3.687 230.096069 2.741 231.092072 92.724998 232.100067 16.033001 233.107574 19.954 244.110901 2.373 245.107452 3.97 246.103668 4.253 254.09642 2.141 255.104553 3.384 256.110931 3.174 257.108063 4.194 259.121124 6.015 260.118011 3.43 268.112762 4.335 269.109467 2.79 271.123566 3.752 272.120514 3.404 273.12674 19.072001 274.134613 18.933001 280.112213 8.6 281.115723 13.312 282.116577 8.795 283.121582 9.241 284.118958 20.927999 285.141266 2.316 286.122742 9.436 287.128357 2.458 294.127563 14.692 295.125244 21.808001 296.141876 20.927999 297.139832 3.283 299.129639 12.253 300.137726 62.853001 301.145447 100.0 302.153351 25.570999 306.12793 2.476 307.123688 15.577 308.131226 12.856 309.139343 20.073 311.154938 19.943001 313.145721 5.956 320.143219 2.853 321.139404 9.893 322.146149 8.247 323.110504 2.363 323.154663 56.951 325.145599 4.051 327.161987 2.236 337.170197 32.862999 339.160339 4.782 340.168701 5.503 343.18045 4.67 381.20697 3.737 END IONS BEGIN IONS TITLE=CCMSLIB00010140576 PEPMASS=413.234 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=MCE-DRUG NAME=1384082-96-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1 INCHIAUX=WKDNQONLGXOZRG-TXDAUAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140576 SCANS=10852 45.913284 1.54 45.915894 2.053 173.522919 0.821 381.208954 1.15 413.105225 0.598 413.233734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140577 PEPMASS=413.234 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=MCE-DRUG NAME=1384082-96-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1 INCHIAUX=WKDNQONLGXOZRG-TXDAUAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140577 SCANS=10853 45.913284 1.497 45.915901 2.104 173.517548 0.689 301.145111 0.855 323.154633 1.098 381.207886 4.897 413.104828 0.664 413.233856 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140578 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140578 SCANS=10854 41.038647 0.734 42.033901 0.118 43.054279 0.682 44.013153 0.984 45.5242 0.252 50.015171 0.16 51.022964 5.543 53.038612 1.135 54.010048 0.053 55.017857 0.065 59.530521 0.124 62.01511 0.051 63.022923 0.764 64.030746 0.101 65.038559 7.504 74.015091 0.159 74.096382 1.963 75.022919 0.125 76.030739 0.166 77.038544 16.084 77.040642 0.298 78.046371 0.352 79.054192 1.022 81.033478 0.07 86.015091 0.058 87.022911 0.306 89.038544 3.738 90.046364 1.377 91.050781 0.104 91.054184 23.596001 91.056816 0.325 95.045532 0.062 95.04911 16.146999 95.052032 0.231 96.04438 0.049 98.015076 0.215 99.022881 0.09 100.030731 0.054 102.046371 0.418 103.041733 0.083 103.054199 0.92 104.038139 0.045 104.040314 0.115 104.042839 0.123 104.045219 0.249 104.049416 81.563004 104.052544 1.014 104.054733 0.324 104.057175 0.129 104.059441 0.074 104.061661 0.055 105.03347 1.592 105.044678 2.844 105.069824 0.082 106.065163 0.201 110.01503 0.07 111.022919 0.157 113.038574 0.197 114.046494 0.058 115.049355 0.148 115.054207 22.563 115.056427 0.329 115.058899 0.155 115.061638 0.044 116.049454 0.13 116.062042 1.099 116.143288 4.497 117.057365 3.3 117.064827 0.234 117.069817 47.771999 117.071938 0.128 117.074394 0.431 117.077255 0.066 117.080391 0.046 118.065048 0.114 120.08075 0.748 122.01506 0.193 122.060081 0.098 123.022972 0.06 125.038574 0.045 126.046394 0.138 128.062103 0.068 130.06514 0.104 132.044373 6.168 132.046692 0.078 132.050278 0.054 132.080765 0.478 133.052185 0.127 139.05423 0.939 140.049469 0.165 140.062088 0.169 141.069901 0.056 142.06517 0.059 143.073013 0.051 145.064774 0.051 149.709824 0.042 149.713303 0.072 149.715973 0.193 149.718765 0.053 150.046387 0.091 152.062042 0.254 153.069885 0.144 154.077637 0.077 155.085464 0.172 160.075775 0.196 161.038803 0.113 161.083572 0.095 162.046448 0.058 163.054276 0.46 164.062119 0.782 165.069977 3.755 166.065231 0.42 166.077835 0.109 167.073059 0.538 167.085617 0.817 173.516479 0.085 173.523056 0.131 173.526367 0.132 173.529877 0.111 174.046616 0.1 176.062317 0.064 177.069885 0.046 178.077881 0.773 179.085526 0.111 180.080948 0.339 180.093521 0.136 181.064865 0.103 181.08876 0.181 182.065292 0.05 182.076004 0.084 182.084366 0.223 182.087128 0.673 182.096542 100.0 182.106003 0.649 182.108826 0.235 182.111496 0.158 182.113892 0.044 182.119873 0.056 183.080566 0.652 183.10025 0.047 186.046219 0.041 187.054367 0.148 188.049484 0.045 188.06221 0.124 189.069992 0.544 190.065247 0.251 191.073044 0.321 191.085587 0.115 192.080841 0.168 193.088776 0.347 193.101456 0.539 194.096771 0.055 195.116928 0.865 202.077835 0.157 203.085785 0.07 204.081009 0.279 205.088821 0.184 208.112396 0.476 209.083771 0.206 210.091537 7.604 210.103104 0.05 210.12793 0.113 216.081024 0.181 217.088867 0.228 218.096649 0.104 219.104492 0.044 220.112045 0.347 237.115341 0.047 238.100571 0.085 238.104431 0.188 238.108398 0.413 238.111664 0.192 238.117249 0.483 238.122818 59.133999 238.134094 0.2 238.136993 0.275 238.141312 0.08 238.145111 0.07 353.259369 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010140579 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140579 SCANS=10855 44.013039 0.506 74.096191 0.845 91.05397 18.052 103.054016 0.587 104.049286 3.99 115.054077 3.712 116.143051 9.537 117.069687 19.580999 120.080566 1.56 132.044266 9.352 132.080551 0.671 165.069824 1.198 167.085403 1.106 173.516479 0.622 173.527008 0.966 173.529877 0.808 182.096649 45.337002 193.101959 0.906 195.116913 1.035 208.112671 1.128 210.091751 14.042 220.110382 0.618 238.122864 100.0 353.259369 4.404 END IONS BEGIN IONS TITLE=CCMSLIB00010140580 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140580 SCANS=10856 44.013039 1.115 74.096191 1.864 91.053978 39.817001 103.054016 1.295 104.049286 8.801 115.054077 8.188 116.143303 5.327 117.069687 43.188999 120.080566 3.441 132.044266 20.628 132.080551 1.48 165.069824 2.642 167.085403 2.439 173.516479 1.371 173.527267 1.852 182.096649 100.0 193.101959 1.997 195.116913 2.284 208.112671 2.489 210.091782 30.973 220.110382 1.363 238.123138 23.444 END IONS BEGIN IONS TITLE=CCMSLIB00010140581 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140581 SCANS=10857 91.053825 0.701 116.143021 7.66 117.069626 1.346 173.529877 0.808 182.096512 1.418 210.091522 2.022 238.122849 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140582 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140582 SCANS=10858 116.143021 13.951 173.526794 1.413 238.122849 100.0 353.259369 6.442 END IONS BEGIN IONS TITLE=CCMSLIB00010140583 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140583 SCANS=10859 74.096237 1.854 91.053947 35.237 104.049324 7.511 115.054047 8.133 116.143112 3.522 117.069672 41.833 120.080116 3.074 132.044205 18.459999 165.069305 1.977 167.085434 2.51 173.516479 1.972 182.096649 100.0 193.102112 2.172 195.116882 2.05 208.113663 1.789 210.091766 27.601 238.12323 21.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010140584 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140584 SCANS=10860 116.143036 7.529 117.069534 1.275 182.096786 1.613 210.091644 2.706 238.122894 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140585 PEPMASS=353.259 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=MCE-DRUG NAME=isopropamide [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 INCHIAUX=JTPUMZTWMWIVPA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140585 SCANS=10861 116.143036 12.492 173.526215 1.365 238.122894 100.0 353.259369 6.442 END IONS BEGIN IONS TITLE=CCMSLIB00010140586 PEPMASS=384.105 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=MCE-DRUG NAME=Tebipenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 INCHIAUX=GXXLUDOKHXEFBQ-YJFSRANCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140586 SCANS=10862 41.038662 0.759 42.033901 3.907 44.049549 0.403 44.979404 2.675 46.995026 0.458 53.038628 1.479 54.033859 2.67 55.017654 0.711 55.041676 0.402 55.054268 1.806 56.049488 18.570999 57.98719 0.477 58.982437 3.95 58.995007 9.105 59.990261 5.485 60.002831 2.649 60.998074 1.371 61.010643 2.044 65.038544 1.235 67.041649 0.702 67.054207 0.396 68.049431 2.332 68.979393 0.279 69.044693 1.065 70.994942 1.722 71.990234 3.267 72.002808 0.479 73.010559 1.424 77.038551 0.414 78.966827 0.548 79.054176 0.633 80.0494 1.638 81.044701 2.737 81.069817 0.364 82.052475 0.802 82.065041 3.278 83.060333 1.18 85.010574 1.642 86.005859 12.559 87.013702 0.626 87.026276 2.145 88.021477 3.435 90.046326 0.363 91.054161 5.785 92.049438 0.275 93.057281 2.556 94.065071 1.198 95.04911 0.582 95.060371 1.336 96.044289 1.647 97.010559 3.743 98.005913 1.441 99.001137 0.822 99.013725 0.424 99.026237 0.561 100.008919 0.412 101.016785 0.588 101.041748 0.91 103.032387 5.23 104.049423 3.373 106.065063 1.936 107.060356 0.619 107.072922 1.29 108.044273 2.264 108.080765 4.579 109.010559 0.51 110.018478 0.316 110.059975 0.904 111.026108 0.795 112.008957 0.513 112.021469 21.561001 113.016754 3.535 114.024597 32.168999 114.026665 0.248 114.037163 30.16 114.039246 0.416 115.032417 3.544 117.057243 1.87 118.065079 11.348 119.072906 16.895 120.080688 0.393 124.0214 2.065 125.041916 1.42 126.037209 2.785 127.032417 12.096 129.011642 0.354 132.988937 0.981 134.018478 0.609 135.026291 4.104 136.021561 5.048 137.017609 0.554 137.029419 5.346 138.037186 1.344 139.032455 11.226 140.01651 8.72 140.040131 1.32 140.052841 0.29 141.041565 0.619 141.044922 0.272 141.048096 100.0 141.055054 0.809 142.051437 0.469 142.055908 40.984001 142.058945 0.318 142.069 0.585 143.063782 6.239 148.021469 0.273 149.029175 0.263 149.710327 0.257 149.713501 0.609 149.715912 1.397 149.718445 0.632 149.720642 0.269 150.037201 2.214 151.032211 0.589 152.016541 0.536 152.052887 62.786999 152.060028 0.456 158.027115 2.257 167.063995 0.701 168.048035 1.325 169.043076 0.558 170.027557 0.875 173.020477 8.762 173.522675 0.88 173.524734 0.824 173.527283 0.647 175.035919 1.324 178.032104 1.154 191.031158 4.961 195.058884 0.648 196.042953 6.832 197.020401 0.511 254.078354 11.538 270.073425 7.845 280.057617 45.844002 298.048615 0.331 298.060272 0.328 298.068298 52.984001 340.114502 0.565 384.104614 5.917 END IONS BEGIN IONS TITLE=CCMSLIB00010140587 PEPMASS=384.105 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=MCE-DRUG NAME=Tebipenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 INCHIAUX=GXXLUDOKHXEFBQ-YJFSRANCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140587 SCANS=10863 44.979279 0.962 55.017654 1.341 56.049328 10.206 58.994888 2.204 61.010506 1.201 68.049294 2.482 70.994804 1.606 73.010422 2.687 78.966827 1.035 80.049263 3.091 81.044632 2.045 82.05233 0.997 82.064926 6.187 83.060272 1.009 85.010445 2.341 86.005653 2.293 88.021301 4.598 91.053955 2.039 94.065056 2.26 95.060341 1.343 96.044197 1.892 97.010315 2.005 99.026237 1.059 101.041687 1.717 103.032387 9.871 108.044273 4.274 108.080788 2.692 110.059975 1.707 111.025894 1.193 112.021461 40.693001 113.016541 2.69 114.024574 46.647999 114.037102 31.024 115.032402 6.689 118.065033 3.23 119.072845 17.648001 124.021393 3.898 125.041855 1.49 126.037209 5.257 127.032433 19.555 132.988937 1.852 135.026276 7.086 137.017609 1.045 137.029404 4.116 138.037186 2.537 139.032532 16.834 140.016525 16.457001 140.039886 2.491 141.048187 76.450996 142.055984 45.755001 142.069 1.103 143.063797 11.775 150.037231 4.179 151.032211 1.111 152.016541 1.012 152.052994 44.201 158.027115 4.259 167.063995 1.323 168.048035 2.501 170.027618 1.651 173.020508 16.535999 173.522156 1.66 173.52742 1.22 175.035919 2.5 178.032074 1.457 191.031189 9.363 195.058884 1.223 196.042953 12.894 254.078384 21.777 270.073425 14.807 280.057922 70.061996 298.068359 100.0 340.114502 1.067 384.104614 11.167 END IONS BEGIN IONS TITLE=CCMSLIB00010140588 PEPMASS=384.105 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=MCE-DRUG NAME=Tebipenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 INCHIAUX=GXXLUDOKHXEFBQ-YJFSRANCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140588 SCANS=10864 44.979279 1.258 55.017654 1.754 56.049328 13.35 58.994888 2.883 61.010506 1.57 68.049294 3.247 70.994804 2.1 73.010422 3.515 78.966827 1.354 80.049263 4.043 81.044632 2.674 82.05233 1.304 82.064926 8.092 83.060272 1.32 85.010445 3.062 86.005653 2.999 88.021301 6.015 91.053955 2.667 94.064941 2.956 95.060341 1.756 96.044197 2.475 97.010315 2.622 99.026237 1.385 101.041687 2.246 103.032265 12.912 108.044281 5.59 108.080788 3.521 110.059975 2.232 111.025894 1.561 112.021431 53.228001 113.016541 3.518 114.024544 61.016998 114.037086 40.580002 115.032272 8.75 118.065033 4.225 119.07283 23.084 124.021393 5.098 125.041855 1.95 126.037155 6.876 127.032379 25.579 132.988937 2.422 135.026276 9.268 137.017609 1.367 137.029404 5.384 138.037186 3.319 139.032516 22.02 140.016464 21.527 140.039886 3.259 141.048126 100.0 142.055923 59.848999 142.069 1.443 143.063766 11.159 150.037231 5.466 151.032211 1.454 152.016541 1.323 152.052948 28.042 158.027084 2.78 168.048294 2.914 170.027618 2.16 173.02063 3.096 173.522491 2.171 191.031219 12.248 280.059326 2.97 END IONS BEGIN IONS TITLE=CCMSLIB00010140589 PEPMASS=384.105 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=MCE-DRUG NAME=Tebipenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 INCHIAUX=GXXLUDOKHXEFBQ-YJFSRANCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140589 SCANS=10865 94.065308 1.433 103.032501 13.335 108.044243 1.763 112.021667 9.522 114.024788 8.808 114.03727 4.048 115.032555 4.92 119.073013 2.506 126.037331 3.099 127.032654 5.785 135.026276 1.64 139.032562 11.157 140.016678 9.614 141.048264 94.780998 142.056076 48.338001 143.063812 16.806999 150.037216 2.766 152.05304 63.088001 158.027252 6.079 167.063995 1.888 168.047806 3.569 173.020554 23.603001 173.521744 1.971 175.036179 3.568 178.032074 2.079 191.031128 7.035 195.059036 1.745 196.04303 18.403999 254.078522 29.855 270.073517 16.516001 280.058014 100.0 298.068634 59.925999 END IONS BEGIN IONS TITLE=CCMSLIB00010140590 PEPMASS=384.105 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=MCE-DRUG NAME=Tebipenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 INCHIAUX=GXXLUDOKHXEFBQ-YJFSRANCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140590 SCANS=10866 103.032394 5.033 114.02475 1.336 115.032669 1.395 127.032516 1.024 139.032669 1.059 141.048172 33.540001 142.055954 12.495 143.063828 7.711 152.052917 21.284 158.026764 1.385 173.020416 10.104 173.52742 1.22 175.035461 1.479 191.031158 1.267 195.058731 1.174 196.042862 11.783 254.078262 21.777 270.073334 14.807 280.057739 45.091 298.068237 100.0 340.114502 1.067 384.104614 11.167 END IONS BEGIN IONS TITLE=CCMSLIB00010140591 PEPMASS=404.244 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=MCE-DRUG NAME=HDAC-IN-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 INCHI=InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) INCHIAUX=JHDZMASHNBKTPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140591 SCANS=10867 41.026093 0.049 41.038654 0.662 42.010101 0.065 42.03389 26.67 52.018204 2.052 53.026028 3.298 53.038601 0.138 55.054264 0.261 56.049503 0.51 65.038567 0.123 66.033806 1.097 67.041634 0.375 68.049423 33.833 68.051559 0.317 68.053596 0.075 80.049438 0.607 81.057251 0.36 82.065056 1.59 83.072807 0.047 92.049492 0.065 93.044678 0.563 94.052505 0.476 105.033455 0.067 108.068138 0.039 109.058128 0.287 109.065262 0.067 109.070236 0.146 109.075928 100.0 109.079529 0.969 109.083061 1.11 109.085487 0.134 109.089531 0.679 109.093163 0.553 109.098564 0.252 109.103195 0.108 111.055298 0.156 131.04895 0.067 149.709778 0.045 149.713669 0.136 149.717667 0.177 149.721924 0.049 160.112244 0.051 173.520248 0.114 173.523605 0.132 173.526169 0.111 173.528534 0.106 173.53273 0.075 186.09111 0.174 188.107437 0.132 308.177338 0.11 404.246216 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010140592 PEPMASS=404.244 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=MCE-DRUG NAME=HDAC-IN-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 INCHI=InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) INCHIAUX=JHDZMASHNBKTPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140592 SCANS=10868 42.03397 0.771 52.018044 0.127 66.033714 0.174 68.049263 4.907 68.053596 0.117 80.049362 0.158 81.057045 0.155 82.06488 0.867 94.052345 0.124 109.058128 0.452 109.075813 100.0 109.083466 1.748 109.089432 1.068 109.093185 0.871 109.098457 0.397 109.103195 0.17 173.520248 0.179 173.528534 0.166 173.53273 0.118 186.090652 0.135 188.10759 0.205 308.177338 0.174 404.246216 0.55 END IONS BEGIN IONS TITLE=CCMSLIB00010140593 PEPMASS=404.244 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=MCE-DRUG NAME=HDAC-IN-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 INCHI=InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) INCHIAUX=JHDZMASHNBKTPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140593 SCANS=10869 42.033863 0.791 52.018044 0.13 66.033714 0.178 68.049255 5.035 68.053596 0.12 80.049362 0.162 81.057045 0.159 82.06488 0.889 94.052345 0.127 109.058189 0.429 109.075821 100.0 109.083344 1.793 109.089539 1.029 109.093277 0.888 109.098427 0.407 109.103134 0.174 173.53273 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010140594 PEPMASS=404.244 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=MCE-DRUG NAME=HDAC-IN-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 INCHI=InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) INCHIAUX=JHDZMASHNBKTPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140594 SCANS=10870 42.034149 0.155 68.049324 0.426 109.058136 0.452 109.075806 100.0 109.083466 1.644 109.089378 1.068 109.093185 0.871 109.098396 0.39 109.103119 0.159 173.520248 0.179 186.090652 0.135 188.10759 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010140595 PEPMASS=404.244 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=MCE-DRUG NAME=HDAC-IN-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 INCHI=InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) INCHIAUX=JHDZMASHNBKTPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140595 SCANS=10871 42.034302 0.182 68.049301 0.217 109.05806 0.392 109.075806 100.0 109.083603 1.676 109.089378 1.143 109.093071 0.85 109.098549 0.396 109.103333 0.184 173.528534 0.185 308.177338 0.193 404.246216 0.61 END IONS BEGIN IONS TITLE=CCMSLIB00010140596 PEPMASS=480.272 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=MCE-DRUG NAME=AZD-5153 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 INCHI=InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 INCHIAUX=RSMYFSPOTCDHHJ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140596 SCANS=10872 42.033852 8.62 44.0495 1.629 53.36478 2.154 54.033848 1.227 55.017857 1.785 55.04163 0.816 55.054295 0.833 56.049416 15.18 57.057068 3.069 58.064987 74.671997 58.070114 1.5 68.049385 6.7 69.057259 1.611 70.028694 2.067 70.064987 35.903999 71.072571 4.54 72.080627 23.532 80.04937 2.667 81.044708 1.704 81.057274 1.841 82.06501 7.185 83.060181 2.278 84.06794 4.729 84.08062 29.045 85.075813 4.276 85.088409 6.547 86.059883 5.517 86.096275 8.494 93.04464 3.8 93.057373 0.977 94.065033 5.311 95.060295 14.819 96.068214 4.593 96.080673 5.391 97.075951 16.764999 97.088531 0.922 98.083664 3.654 99.091629 4.612 100.075539 8.809 100.099297 2.502 108.080536 2.965 109.075989 4.645 110.083794 13.269 111.091629 42.264999 112.075653 6.716 112.099411 5.896 113.107185 43.057999 120.056549 2.16 121.075882 4.137 123.091385 2.367 124.099388 0.796 125.107246 100.0 127.086517 9.117 127.122925 11.573 137.107437 2.443 138.11525 8.281 140.094315 1.829 141.102234 15.639 142.110001 4.602 149.082138 2.405 149.707077 0.835 149.710648 1.279 149.715042 4.242 149.716843 1.992 149.719421 2.696 149.723099 1.075 151.061447 20.191999 155.081665 2.584 155.117889 48.472 159.080368 1.483 161.095795 1.719 164.0569 11.02 173.52153 3.173 173.524475 2.98 174.091705 1.748 175.098816 2.272 176.106705 1.616 178.072586 20.139999 189.089676 2.84 190.072693 3.433 190.122864 6.344 192.088058 2.221 204.088531 3.148 216.138245 1.423 218.104324 10.618 232.120224 6.625 244.118484 1.77 269.104431 5.348 325.154907 2.347 326.162445 12.593 338.161743 3.636 352.177094 2.243 395.220245 34.365002 422.230652 2.711 448.24585 3.907 449.25415 7.003 452.276276 3.04 480.271667 98.832001 END IONS BEGIN IONS TITLE=CCMSLIB00010140597 PEPMASS=480.272 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=MCE-DRUG NAME=AZD-5153 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 INCHI=InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 INCHIAUX=RSMYFSPOTCDHHJ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140597 SCANS=10873 42.033726 6.37 44.049427 1.629 53.36478 2.154 56.049313 15.18 57.057068 3.069 58.064983 74.671997 58.070114 1.5 68.049171 2.937 70.064911 35.903999 71.072571 4.54 72.080627 23.532 80.049324 2.667 82.064911 7.185 83.060112 2.278 84.06794 4.729 84.080566 29.045 85.075752 4.276 85.088409 6.547 86.059883 5.517 86.096275 8.494 93.04464 3.8 94.06501 5.311 95.06015 6.493 96.068428 1.632 96.080605 4.538 97.075844 8.179 98.08358 3.654 99.091629 4.612 100.075539 8.809 100.099297 2.502 108.080322 2.5 109.075966 4.645 110.083778 13.269 111.091614 42.264999 112.075638 6.716 112.099388 5.896 113.107162 43.057999 120.056549 2.16 121.075882 4.137 123.091385 2.367 125.107246 100.0 127.086525 9.117 127.12291 11.573 137.107437 2.443 138.11525 8.281 140.09436 1.73 141.102249 15.639 142.110001 4.602 149.082138 2.405 151.061447 20.191999 155.081924 1.903 155.117966 36.007 159.080368 1.483 161.095795 1.719 164.0569 11.02 173.521423 3.173 174.091705 1.748 175.098816 2.272 176.106705 1.616 178.072586 20.139999 189.089676 2.84 190.072693 3.433 190.122864 6.344 192.088058 2.221 204.088531 3.148 216.138245 1.423 218.104324 10.618 232.120224 6.625 244.118484 1.77 269.104431 5.348 325.154907 2.347 326.162445 12.593 338.161743 3.636 352.177094 2.243 395.220245 34.365002 422.230652 2.711 448.24585 3.907 449.25415 7.003 452.276276 3.04 480.271667 98.832001 END IONS BEGIN IONS TITLE=CCMSLIB00010140598 PEPMASS=480.272 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=MCE-DRUG NAME=AZD-5153 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 INCHI=InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 INCHIAUX=RSMYFSPOTCDHHJ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140598 SCANS=10874 42.033726 6.37 44.049427 1.629 56.049286 15.18 57.057068 3.069 58.064915 74.671997 58.070114 1.5 68.049171 2.937 70.064873 35.903999 71.072571 4.54 72.080505 18.775 80.049324 2.667 82.064827 7.185 83.060112 2.278 84.06794 4.729 84.080498 29.045 85.075752 4.276 85.088402 6.547 86.059753 5.517 86.096153 7.236 93.044518 3.533 94.064812 4.878 95.06015 6.493 96.068428 1.632 96.080605 4.538 97.075844 8.179 98.08358 3.654 99.091507 4.612 100.075424 8.809 100.099297 2.502 108.080322 2.5 109.07579 3.877 110.083633 8.23 111.091492 30.312 112.075539 5.041 112.099251 5.528 113.107132 43.057999 120.056549 2.16 121.075882 4.137 123.091385 2.367 125.107178 100.0 127.086502 9.117 127.122864 11.573 137.107361 1.752 138.115173 4.269 140.09436 1.73 141.102219 15.639 142.109528 1.56 149.082138 2.405 151.061447 20.191999 155.081924 1.903 155.11795 23.451 159.080368 1.483 161.095795 1.719 164.056885 11.02 173.521698 3.025 174.091705 1.748 175.098816 2.272 176.106705 1.616 178.072647 20.139999 189.089676 2.84 190.072693 3.433 190.122971 6.344 192.088058 2.221 204.088531 3.148 216.138245 1.423 218.104477 10.618 232.120285 6.625 244.118484 1.77 269.104431 5.348 325.15564 2.347 326.162781 12.593 338.161835 2.884 352.176178 1.445 395.221375 11.903 449.256256 1.628 END IONS BEGIN IONS TITLE=CCMSLIB00010140599 PEPMASS=480.272 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=MCE-DRUG NAME=AZD-5153 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 INCHI=InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 INCHIAUX=RSMYFSPOTCDHHJ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140599 SCANS=10875 53.36478 2.18 173.521149 3.211 448.245789 2.182 480.271606 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140600 PEPMASS=480.272 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=MCE-DRUG NAME=AZD-5153 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 INCHI=InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 INCHIAUX=RSMYFSPOTCDHHJ-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140600 SCANS=10876 56.049438 6.91 58.065128 70.848 70.065086 16.882 72.080719 48.382999 82.06517 4.817 84.080734 26.221001 85.08844 4.976 86.060036 9.653 86.096382 17.465 93.044754 7.814 94.065193 10.919 99.091835 5.572 100.075684 13.976 109.076111 9.55 110.083862 27.283001 111.091698 86.899002 112.075706 13.809 112.09951 12.123 113.107277 22.862 125.107376 100.0 127.086548 16.395 127.122978 16.396 137.107498 5.023 138.11528 17.025999 141.10228 31.899 142.110168 9.462 151.061462 18.507999 155.117981 74.031998 164.056915 9.248 178.072311 10.55 190.122543 4.475 218.104111 16.179001 232.120132 7.722 325.154144 4.743 326.162018 19.988001 338.161652 7.476 352.177673 4.611 395.219849 70.655998 422.230652 5.575 448.24588 8.032 449.253662 14.399 452.276276 6.251 480.272034 30.41 END IONS BEGIN IONS TITLE=CCMSLIB00010140601 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140601 SCANS=10877 41.038624 0.271 51.02301 0.227 53.021519 0.198 53.038681 0.153 53.525127 0.133 54.803486 0.524 54.806923 0.668 55.054337 0.491 56.049496 0.361 62.023727 4.84 63.022945 0.653 65.038582 1.511 67.054245 1.823 69.033447 0.288 69.069992 0.245 77.038589 0.959 78.033821 0.517 79.054268 1.447 80.049461 0.351 81.013458 0.21 81.069946 1.002 83.029076 0.141 86.015053 0.179 87.022919 0.797 89.038559 3.251 90.046402 0.957 90.055061 2.007 91.047821 0.245 91.054253 5.776 92.049469 0.228 93.069923 2.072 95.049149 1.047 95.085655 0.396 96.044373 0.637 98.015106 0.361 99.022903 0.132 103.05426 0.204 104.0495 0.618 105.013603 0.16 105.044731 0.166 105.057243 0.245 105.069946 3.25 107.029121 0.161 107.085556 1.496 109.044807 1.782 110.01506 0.236 110.060143 0.205 111.022919 0.597 113.038567 0.435 115.041656 0.443 115.054291 1.735 116.049484 5.381 117.057304 9.024 117.060295 0.234 117.069946 2.99 118.065117 0.45 119.049179 0.188 119.085457 3.83 121.044678 0.134 121.101097 0.671 122.015091 0.313 122.040115 0.163 123.022881 0.231 125.038567 0.771 126.046326 0.134 127.05426 0.477 128.049469 0.64 128.062042 0.967 128.070862 0.234 129.013474 0.135 129.044785 0.155 129.069962 3.631 130.065186 0.272 130.07785 0.741 131.073059 0.218 131.085648 3.048 133.044815 7.313 133.052216 0.169 133.101379 0.748 134.01506 0.204 134.0401 0.325 134.060059 2.635 135.022873 0.345 135.047943 0.29 135.080368 0.998 137.038605 0.783 138.03392 0.141 138.046417 0.512 139.054245 1.646 140.049454 0.59 141.057251 0.275 141.069931 0.718 142.07782 0.511 143.049271 0.175 143.085617 3.371 144.09346 0.19 145.044876 1.076 145.064896 0.931 145.101288 6.586 146.015106 0.184 146.040115 0.725 146.052658 2.254 146.060074 0.196 147.060532 0.237 147.117004 2.136 149.038544 0.164 149.700211 0.191 149.707382 0.321 149.713699 0.144 149.715942 0.94 149.719528 0.437 149.725922 0.309 149.729401 0.178 149.731613 0.154 150.046432 0.387 151.054382 0.155 152.0495 0.839 152.062164 1.199 153.044769 0.168 153.05719 0.139 153.069962 0.352 154.06514 0.179 155.060425 0.444 155.085693 0.281 156.093628 0.548 157.044846 1.849 157.064774 0.168 157.101257 0.61 158.0401 0.383 158.052673 0.986 158.072723 0.165 159.060501 12.746 159.116913 2.281 161.038635 1.789 161.063812 0.16 162.046463 1.835 163.054504 9.738 164.049927 1.115 164.062119 4.67 165.057434 0.311 165.069992 21.936001 166.065277 0.98 166.077972 0.226 167.07309 0.218 167.999573 0.205 168.037109 0.391 168.056961 0.187 169.064941 0.589 169.101425 0.524 170.015198 0.26 170.05275 1.257 170.060196 0.896 171.048004 1.281 171.060562 0.288 171.08075 0.207 171.117081 6.298 171.134323 0.226 172.055878 2.132 173.051132 2.704 173.063858 0.522 173.096359 0.532 173.132812 1.578 173.514603 0.269 173.516708 0.352 173.518967 0.385 173.521835 0.298 173.52446 0.552 173.526871 0.526 173.531906 0.277 173.534897 0.268 174.0466 0.666 174.071609 2.084 175.054413 0.19 175.11235 0.42 176.049606 0.173 176.06221 0.534 177.057556 0.215 177.070145 0.211 178.065369 0.356 180.055862 0.193 180.08107 0.222 181.044968 1.499 181.101639 0.682 182.040283 0.222 182.052811 0.835 183.060654 7.122 184.055862 1.894 184.068542 0.694 184.088577 0.29 185.038696 0.638 185.058609 0.128 185.06369 7.01 185.076279 1.779 185.132431 0.437 186.034027 0.142 186.046616 0.38 186.071518 10.9 187.054565 1.386 187.079391 8.108 188.049774 0.749 188.087296 3.151 189.057434 1.252 189.069962 0.344 190.065262 5.088 191.073029 13.416 191.078232 0.139 192.036957 0.152 192.080856 13.925 193.065033 0.328 193.088684 0.144 194.015182 0.137 194.052734 0.645 195.060532 0.288 196.055908 0.334 196.068405 0.84 197.063644 0.607 198.046555 0.455 198.071487 0.952 199.054474 0.186 199.079361 0.333 199.111969 4.53 200.062256 0.554 200.076218 0.19 200.078812 0.133 200.087204 29.059999 200.098053 0.195 201.05748 0.608 201.069901 0.165 201.095001 0.563 202.065353 1.496 202.078003 0.357 203.073227 0.646 204.081741 3.684 205.045044 0.444 206.040466 0.208 206.052628 0.165 206.096603 0.342 207.048172 0.289 207.060684 0.893 208.055984 2.488 209.038742 0.322 209.063766 10.116 209.076309 0.16 210.046494 0.22 210.071609 7.155 211.054489 0.763 211.067673 0.16 211.079407 23.372999 212.049805 0.449 212.071838 0.227 212.075256 0.771 212.077515 0.623 212.087234 100.0 212.096741 0.537 212.099121 0.528 212.102493 0.238 212.134277 0.251 213.057495 0.469 213.07016 0.856 213.095108 9.53 214.065994 4.493 214.096451 0.144 214.102875 42.547001 214.112305 0.344 214.115067 0.235 214.120285 0.578 214.122589 0.723 215.073196 0.884 215.085815 0.232 216.081039 0.551 217.088867 0.365 217.123169 0.349 218.052963 0.331 218.096558 0.239 220.056 0.17 220.068527 0.582 221.063812 0.489 222.046677 0.196 222.071609 4.186 223.054413 0.172 224.049683 0.244 224.062332 0.663 224.08728 7.624 225.057587 0.411 225.095108 2.21 226.065903 2.023 226.078094 0.406 226.089966 0.137 226.102951 27.812 226.116379 0.144 226.129181 0.241 227.073196 0.489 227.110931 2.307 228.081238 1.338 228.118591 1.565 229.044907 0.24 230.096527 0.214 231.047958 0.15 231.060684 0.959 232.055954 0.507 233.03891 0.125 233.063782 0.657 233.076309 0.559 234.071594 0.975 235.079483 2.239 236.087265 1.955 237.0952 0.749 238.102982 3.524 239.110611 0.616 240.118698 1.605 248.087463 0.288 250.103043 2.312 251.110703 0.974 252.118561 2.691 253.126022 0.301 254.133957 0.638 261.095154 0.443 262.102905 1.186 263.111481 0.808 264.118652 4.788 265.126343 0.691 266.134186 0.811 267.142059 0.252 274.103424 0.582 275.112183 0.289 276.118835 1.808 277.126282 0.928 278.134644 1.369 287.111145 0.455 288.118744 0.803 289.126587 0.416 290.096863 0.258 290.134491 6.117 291.142914 0.322 292.115753 0.235 292.150513 0.564 300.118866 0.541 301.126617 0.42 302.134491 1.351 303.140961 0.411 304.150024 2.843 305.157867 1.006 306.166626 0.328 314.134583 0.507 315.141998 0.207 316.149963 1.966 317.157776 0.481 318.167358 0.241 328.150055 0.384 329.155518 0.228 330.165436 1.019 332.181519 1.68 333.139191 0.612 342.165527 0.225 343.17334 0.128 356.180115 0.288 358.196472 11.289 359.155121 0.222 360.212311 1.641 368.181 0.716 386.192047 2.173 401.202606 3.265 403.217834 0.319 404.202393 3.908 429.197876 1.416 447.207794 5.15 475.237335 0.33 493.249237 30.551001 END IONS BEGIN IONS TITLE=CCMSLIB00010140602 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140602 SCANS=10878 54.803486 1.192 54.806923 1.519 55.054337 1.118 56.049496 0.822 62.023727 11.012 67.05423 4.147 69.033447 0.654 69.069992 0.558 79.05426 3.292 81.069946 2.279 90.055061 4.567 91.047821 0.557 91.05426 13.142 93.069923 4.713 95.049072 1.024 95.085655 0.901 105.069939 7.394 107.085556 3.402 115.05513 0.632 117.060295 0.533 117.069946 6.667 119.085449 8.714 121.101097 1.526 128.061264 0.498 128.070862 0.532 129.069962 7.13 131.085632 6.934 133.101425 1.701 135.080368 2.27 143.085648 7.67 145.06546 0.581 145.101303 14.983 147.117004 4.861 149.715347 0.931 155.085709 0.64 156.093796 0.749 157.101242 1.388 159.060638 0.692 159.116928 5.189 165.06987 0.974 169.10141 1.193 171.117157 14.329 171.134323 0.515 173.06395 1.188 173.096359 1.211 173.132828 3.591 173.514603 0.612 173.516708 0.802 173.518967 0.877 173.527847 1.196 173.531906 0.629 173.534897 0.611 174.071671 4.741 175.11235 0.955 181.101639 1.552 185.132278 0.994 186.071686 4.117 187.079422 18.445 188.050934 0.904 188.087311 7.17 192.081009 1.583 199.112091 3.654 200.087219 28.041 201.094986 1.281 204.082199 8.38 211.079681 8.039 212.087341 100.0 212.134277 0.571 213.095245 15.433 214.066391 4.126 214.103058 30.327 214.120285 1.316 217.123169 0.794 224.087524 6.81 225.095078 3.318 226.065186 0.776 226.103119 16.632 226.129181 0.548 227.111038 5.248 228.082123 1.094 228.118576 3.561 237.095139 1.703 238.102982 8.017 239.110565 1.401 240.118698 3.651 250.103088 5.259 251.110687 2.217 252.118576 6.123 253.126083 0.684 254.133972 1.452 262.102966 2.698 263.111481 1.837 264.118683 10.893 265.126312 1.573 266.134125 1.844 274.104187 0.809 275.113434 0.658 276.118896 4.113 277.126282 2.111 278.134674 3.114 288.118652 1.745 289.12677 0.947 290.096863 0.588 290.134491 13.915 291.142914 0.732 292.115753 0.534 292.150787 1.284 301.126892 0.589 302.134613 3.075 303.140717 0.936 304.150055 6.468 305.157867 2.288 306.166626 0.745 316.149933 4.472 317.157806 1.094 318.167358 0.547 329.155518 0.519 330.165527 2.319 332.181519 3.822 333.139191 1.392 356.179535 0.655 358.196564 25.683001 360.212341 3.734 368.181 1.629 386.192047 4.944 401.202606 7.429 403.217834 0.726 404.202393 8.892 429.197876 3.222 447.207794 11.718 475.237335 0.75 493.249237 69.503998 END IONS BEGIN IONS TITLE=CCMSLIB00010140603 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140603 SCANS=10879 55.054337 1.118 56.049496 0.822 62.023697 11.012 67.054214 4.147 69.033447 0.654 69.069992 0.558 79.05426 3.292 81.069901 2.279 90.055031 1.751 91.047821 0.557 91.054245 13.142 93.069908 4.713 95.049072 1.024 95.085655 0.901 105.069923 7.394 107.085518 3.402 115.05513 0.632 117.060295 0.533 117.069946 6.667 119.085587 8.714 121.101158 1.526 128.061264 0.498 128.070862 0.532 129.069931 7.13 131.085632 6.934 133.101166 1.701 135.080521 1.184 143.085648 7.67 145.06546 0.581 145.101273 14.983 147.116943 4.534 155.085709 0.64 156.093796 0.749 157.101242 1.388 159.060638 0.692 159.116913 5.189 165.06987 0.974 169.10141 1.193 171.117111 14.329 171.134323 0.515 173.06395 1.188 173.096268 1.141 173.132767 3.268 173.528137 1.089 174.071594 4.741 175.112198 0.511 181.101624 1.552 185.132278 0.994 186.071701 4.117 187.079422 18.445 188.050934 0.904 188.08728 7.17 192.081009 1.583 199.111908 3.654 200.087189 28.041 201.094986 1.281 204.082199 8.38 211.079636 8.039 212.087296 100.0 212.134277 0.571 213.095184 15.433 214.066147 2.673 214.102997 30.327 214.120285 1.316 224.087479 6.81 225.095062 3.318 226.065109 0.776 226.103058 16.632 226.129181 0.548 227.11087 3.296 228.082077 0.855 228.118591 3.561 237.095139 1.703 238.102951 8.017 239.110565 1.401 240.118546 3.651 250.102982 5.259 251.110748 2.217 252.118546 6.123 253.126083 0.684 254.133972 1.452 262.103119 2.698 263.111481 1.837 264.118622 10.893 265.126312 1.573 266.134094 1.844 274.104187 0.809 275.113434 0.658 276.118835 4.113 277.12619 2.111 278.134644 3.114 288.118652 1.745 289.12677 0.947 290.096863 0.588 290.134491 13.915 291.142517 0.732 292.115753 0.534 292.150421 1.284 301.126892 0.589 302.134735 3.075 303.140717 0.936 304.150024 6.468 305.157501 1.034 306.166626 0.745 316.149872 4.472 317.157135 1.094 318.167358 0.547 329.155518 0.519 330.165222 2.319 332.181274 2.578 333.139557 1.06 356.179535 0.655 358.196411 9.38 360.213013 1.152 368.18103 0.756 386.191986 1.095 401.203247 1.938 404.200409 0.745 429.199554 0.684 447.209778 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010140604 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140604 SCANS=10880 54.803486 1.715 54.806923 2.186 119.085022 9.771 135.079712 2.09 149.715347 1.34 173.516708 1.153 173.518967 1.262 173.534897 0.879 404.201752 2.563 447.207611 10.072 493.249268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140605 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140605 SCANS=10881 62.023766 16.455999 67.054291 2.324 81.070045 1.988 90.055069 8.284 91.054314 5.524 93.069962 2.988 105.069984 3.829 107.085663 2.422 117.069962 3.466 119.085754 10.577 121.101021 2.258 129.070084 3.834 131.085663 3.35 133.101761 2.293 135.080704 4.118 143.085602 2.46 145.101364 13.026 147.11705 8.817 159.116959 5.691 171.117249 16.459999 173.096451 2.197 173.132874 6.514 173.514603 1.11 173.527588 2.17 173.531906 1.142 174.071823 4.718 175.112427 1.732 181.101669 1.924 186.071594 1.432 187.079453 11.101 188.087357 9.903 199.112289 5.953 200.087296 26.01 204.082245 2.109 211.07988 3.069 212.087433 100.0 213.095322 20.541 214.066544 7.484 214.103134 47.028 217.123169 1.44 224.087616 4.821 225.095123 1.256 226.065262 1.317 226.103195 24.705 227.111145 9.519 228.082169 1.985 228.11853 3.817 238.103027 6.994 240.118912 4.759 250.103363 3.362 251.110565 1.978 252.118622 7.174 254.133987 1.728 262.102478 1.387 263.111481 1.756 264.118835 9.702 266.134155 1.612 276.11908 2.476 277.126434 1.767 278.134735 2.413 290.13446 15.008 291.143311 1.303 292.151306 1.545 302.134186 1.605 304.150116 6.778 305.158051 4.151 316.150116 3.393 317.158691 1.517 330.165955 2.793 332.181702 6.933 333.138916 2.525 358.196625 46.59 360.212128 6.773 368.180969 2.954 386.192047 8.968 401.202454 13.477 403.217834 1.317 404.202698 16.129 429.19751 5.845 447.207794 21.256001 475.237335 1.361 493.248993 4.533 END IONS BEGIN IONS TITLE=CCMSLIB00010140606 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140606 SCANS=10882 55.054337 1.118 56.049496 0.822 62.023708 11.012 67.054214 4.147 69.033447 0.654 69.069992 0.558 79.05426 3.292 81.069901 2.279 90.055031 1.751 91.047821 0.557 91.054253 13.142 93.069908 4.713 95.049072 1.024 95.085655 0.901 105.069923 7.394 107.085518 3.402 115.05513 0.632 117.060295 0.533 117.069946 6.667 119.085587 8.714 121.101158 1.526 128.061264 0.498 128.070862 0.532 129.069931 7.13 131.085632 6.934 133.101166 1.701 135.080521 1.184 143.085648 7.67 145.06546 0.581 145.101273 14.983 147.116943 4.534 155.085709 0.64 156.093796 0.749 157.101242 1.388 159.060638 0.692 159.116913 5.189 165.06987 0.974 169.10141 1.193 171.117096 14.329 171.134323 0.515 173.06395 1.188 173.096268 1.141 173.132767 3.268 173.527725 1.089 174.071594 4.741 175.112198 0.511 181.101624 1.552 185.132278 0.994 186.071701 4.117 187.079407 18.445 188.050934 0.904 188.08728 7.17 192.081009 1.583 199.111908 3.654 200.087189 28.041 201.094986 1.281 204.082199 8.38 211.079636 8.039 212.08728 100.0 212.134277 0.571 213.0952 15.433 214.066147 2.673 214.102982 30.327 214.120285 1.316 224.087479 6.81 225.095062 3.318 226.065109 0.776 226.103104 16.632 226.129181 0.548 227.11087 3.296 228.082077 0.855 228.118591 3.561 237.095139 1.703 238.102951 8.017 239.110565 1.401 240.118546 3.651 250.102982 5.259 251.110748 2.217 252.118515 6.123 253.126083 0.684 254.133972 1.452 262.103119 2.698 263.111481 1.837 264.118622 10.893 265.126312 1.573 266.134094 1.844 274.104187 0.809 275.113434 0.658 276.118835 4.113 277.12619 2.111 278.134644 3.114 288.118652 1.745 289.12677 0.947 290.096863 0.588 290.13446 13.915 291.142517 0.732 292.115753 0.534 292.150421 1.284 301.126892 0.589 302.134735 3.075 303.140717 0.936 304.150024 6.468 305.157501 1.034 306.166626 0.745 316.149872 4.472 317.157135 1.094 318.167358 0.547 329.155518 0.519 330.165222 2.319 332.181274 2.578 333.139557 1.06 356.179535 0.655 358.196411 9.38 360.213013 1.152 368.18103 0.756 386.191986 1.095 401.203247 1.938 404.200409 0.745 429.199554 0.684 447.209778 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010140607 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140607 SCANS=10883 54.803486 1.715 54.806923 2.186 119.085022 9.771 135.079712 2.09 149.715347 1.34 173.518967 1.262 404.201752 2.563 447.207611 10.072 493.249146 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140608 PEPMASS=493.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorapaxar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 INCHIAUX=ZBGXUVOIWDMMJE-QHNZEKIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140608 SCANS=10884 62.023766 16.455999 67.054291 2.324 81.070045 1.988 90.055069 8.284 91.054314 5.524 93.069962 2.988 105.069984 3.829 107.085663 2.422 117.069962 3.466 119.085754 10.577 121.101021 2.258 129.070084 3.834 131.085663 3.35 133.101761 2.293 135.080704 4.118 143.085602 2.46 145.101364 13.026 147.11705 8.817 159.116959 5.691 171.117249 16.459999 173.096451 2.197 173.132874 6.514 173.527588 2.17 174.071823 4.718 175.112427 1.732 181.101669 1.924 186.071594 1.432 187.079453 11.101 188.087357 9.903 199.112289 5.953 200.087341 26.01 204.082245 2.109 211.07988 3.069 212.087433 100.0 213.095276 20.541 214.066544 7.484 214.103134 47.028 217.123169 1.44 224.087616 4.821 225.095123 1.256 226.065262 1.317 226.103195 24.705 227.111145 9.519 228.082169 1.985 228.11853 3.817 238.103027 6.994 240.118912 4.759 250.103363 3.362 251.110565 1.978 252.118622 7.174 254.133987 1.728 262.102478 1.387 263.111481 1.756 264.118835 9.702 266.134155 1.612 276.11908 2.476 277.126434 1.767 278.134735 2.413 290.13446 15.008 291.143311 1.303 292.151306 1.545 302.134186 1.605 304.150116 6.778 305.158051 4.151 316.150116 3.393 317.158691 1.517 330.165955 2.793 332.181702 6.933 333.138916 2.525 358.196533 46.59 360.212128 6.773 368.180969 2.954 386.192047 8.968 401.202454 13.477 403.217834 1.317 404.202637 16.129 429.19751 5.845 447.207794 21.256001 475.237335 1.361 493.248993 4.533 END IONS BEGIN IONS TITLE=CCMSLIB00010140609 PEPMASS=459.255 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=MCE-DRUG NAME=astemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140609 SCANS=10885 42.033924 0.178 50.01519 0.187 51.022964 5.836 51.026886 0.474 51.02993 0.291 53.038628 2.134 54.046444 0.152 55.017891 0.213 55.054237 0.249 56.049477 0.188 57.013523 1.383 59.029167 0.409 63.022949 0.684 64.030777 0.226 65.038597 1.424 66.046387 0.13 67.054176 0.646 69.069855 0.146 76.030647 0.144 77.038582 4.116 78.04641 1.47 79.051552 0.157 79.054237 19.429001 79.056931 0.095 81.033478 0.137 83.029114 3.107 83.072922 0.086 84.080719 0.976 89.038551 0.364 90.046425 0.248 91.041634 0.21 91.05426 18.975 91.057602 0.218 92.025681 0.892 92.049423 0.125 92.062096 1.892 94.041359 0.612 95.045677 0.136 95.049149 22.893999 95.052429 0.258 96.073799 0.137 96.080704 5.1 102.046432 0.586 103.050301 0.162 103.054245 17.393 104.062042 0.34 105.033569 0.13 105.044746 3.151 105.065895 0.159 105.06987 21.716 105.076447 0.182 107.049026 0.188 107.08548 0.343 108.05706 0.506 109.042686 0.082 109.044762 14.504 109.052155 0.201 109.062706 0.192 109.064949 0.196 110.09642 0.276 111.044098 0.153 115.054237 0.388 117.06974 0.223 118.05249 1.205 118.065178 0.208 119.04921 0.887 120.05703 4.2 121.064804 1.236 131.072861 0.082 132.055786 0.41 132.068222 0.085 133.064362 0.154 134.060013 0.164 134.072479 0.149 135.056122 0.514 135.061142 0.356 135.074295 0.358 135.080444 100.0 135.082993 0.219 135.086426 0.419 135.089767 1.413 135.099197 0.696 135.104782 0.745 135.111847 0.314 136.083664 0.288 143.047714 0.159 144.055603 0.647 145.06337 0.905 147.067642 0.085 147.080704 0.24 149.083755 0.083 149.095993 0.162 149.709061 0.175 149.713303 0.271 149.715729 0.412 149.718048 0.163 149.724243 0.177 155.060532 0.083 155.068329 0.123 160.063019 0.098 160.075821 0.167 160.112152 0.15 161.08316 0.132 162.091339 0.089 164.1073 1.507 170.071335 0.83 171.079224 0.151 171.091736 0.142 172.087112 0.799 173.521805 0.217 173.5242 0.335 173.526489 0.136 173.52829 0.3 174.128006 0.106 176.107254 3.343 183.079056 0.153 184.087067 0.142 186.102936 1.948 186.123764 0.131 186.127884 0.277 187.135605 0.292 198.102753 1.297 199.087219 0.962 199.110596 5.771 200.090302 1.075 200.118271 0.098 201.094101 0.242 203.131073 0.159 216.138855 1.939 217.142197 0.385 218.154343 26.782 229.145401 1.059 234.104523 0.139 240.113922 0.177 241.117874 0.258 242.109482 1.112 254.110306 0.26 280.125031 0.204 308.156372 4.31 459.139923 0.61 459.256165 18.389 END IONS BEGIN IONS TITLE=CCMSLIB00010140610 PEPMASS=459.255 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=MCE-DRUG NAME=astemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140610 SCANS=10886 51.026886 0.474 51.02993 0.291 55.054214 0.186 56.049438 0.164 77.038872 0.219 79.054077 2.22 83.028984 0.256 84.080696 0.976 91.054329 0.343 95.048958 0.427 96.073799 0.137 96.080704 5.1 103.054138 1.708 105.069817 11.706 105.07708 0.182 107.048752 0.129 107.085449 0.343 109.044739 14.504 109.052155 0.201 109.062706 0.192 117.069687 0.223 120.056976 1.989 121.064796 0.229 135.056122 0.514 135.061142 0.356 135.08046 100.0 135.089767 1.413 135.099197 0.696 135.104782 0.745 135.111847 0.314 136.083618 0.288 145.063156 0.245 147.080704 0.24 149.095993 0.162 161.08316 0.132 164.107315 1.507 172.08757 0.492 173.528641 0.3 176.107315 3.343 186.102936 1.948 186.123764 0.131 198.103226 0.459 199.087479 0.962 199.110764 5.172 200.090424 1.075 201.094101 0.242 203.131775 0.138 216.138885 1.939 217.142197 0.385 218.15448 26.782 229.145401 1.059 234.104523 0.139 240.113922 0.177 241.117874 0.258 242.109482 1.112 254.110306 0.26 280.125031 0.204 308.156586 4.31 459.139923 0.61 459.256165 18.389 END IONS BEGIN IONS TITLE=CCMSLIB00010140611 PEPMASS=459.255 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=MCE-DRUG NAME=astemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140611 SCANS=10887 55.054214 0.186 56.049438 0.164 77.038872 0.219 79.054062 2.22 83.028984 0.256 84.080643 0.976 91.054329 0.343 95.048958 0.427 96.073799 0.137 96.080658 5.1 103.054138 1.708 105.069801 11.706 105.07708 0.182 107.048752 0.129 107.085449 0.343 109.044708 14.504 109.052155 0.201 109.062706 0.192 117.069687 0.223 120.056961 1.989 121.064796 0.229 135.080429 100.0 135.089767 1.413 135.099091 0.696 135.104767 0.745 135.111847 0.314 136.083527 0.237 145.063156 0.245 147.080704 0.24 149.095993 0.162 161.08316 0.132 164.107559 0.474 172.08757 0.492 173.528351 0.3 176.10733 1.924 186.102921 1.948 186.123764 0.131 198.103226 0.459 199.087372 0.962 199.110794 5.172 200.090439 1.075 201.094101 0.242 203.131775 0.138 216.139099 0.405 218.154663 3.584 229.146103 0.184 234.104523 0.139 240.113922 0.177 241.117874 0.258 242.110397 0.277 280.126099 0.143 308.157654 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010140612 PEPMASS=459.255 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=MCE-DRUG NAME=astemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140612 SCANS=10888 51.026886 2.578 51.02993 1.581 135.080658 10.161 173.527512 1.483 216.138947 4.546 217.142197 2.091 218.154587 59.643002 229.145676 0.981 308.15683 5.935 459.139008 3.315 459.256165 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140613 PEPMASS=459.255 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=MCE-DRUG NAME=astemizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140613 SCANS=10889 79.054253 0.271 84.080765 0.913 96.080765 4.206 103.054146 0.284 105.069908 2.456 109.044807 8.468 120.057083 0.359 135.056122 0.6 135.061142 0.416 135.080505 100.0 135.099335 0.587 135.104813 0.676 135.111847 0.337 136.083694 0.336 164.107239 1.759 173.530167 0.303 176.1073 3.903 186.102966 1.169 199.087723 0.449 199.110718 5.725 200.090363 0.52 216.138809 2.264 218.154404 31.271 229.145233 1.237 242.109253 1.298 254.110306 0.304 280.124298 0.239 308.156464 5.032 459.141632 0.378 459.255676 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010140614 PEPMASS=461.13 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=MCE-DRUG NAME=Ponesimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 INCHIAUX=LPAUOXUZGSBGDU-ULCCENQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140614 SCANS=10890 41.038639 1.793 43.054302 1.765 44.97942 0.46 51.022953 2.001 51.234833 1.152 51.2379 1.44 57.033497 1.154 58.065136 55.577999 58.068085 0.784 62.015144 0.508 63.022919 0.953 65.038559 11.76 67.041695 0.276 68.979324 0.765 72.08062 0.715 75.044029 0.586 77.038536 1.115 78.046379 2.007 79.054192 2.373 88.030716 1.884 89.038544 4.534 90.046425 0.414 91.041618 0.533 91.054199 14.739 95.04911 2.735 96.002785 0.56 96.080635 0.752 97.084267 0.421 103.054283 0.3 104.049461 0.803 105.033493 0.592 105.044655 0.446 105.069923 1.061 106.063072 0.272 106.065109 17.355 106.073051 0.922 109.044823 1.837 109.064774 0.894 110.048195 1.033 115.054253 0.82 116.025658 0.599 116.049492 11.302 117.057281 0.683 118.052505 1.082 118.065147 7.734 120.002777 0.449 121.010628 5.522 122.018433 2.638 131.060135 0.32 132.068222 1.901 133.052429 0.621 133.076035 100.0 133.078583 0.587 134.018463 1.75 134.060059 6.627 135.080521 9.74 136.083878 8.477 137.086716 2.143 141.010162 6.288 147.026581 0.797 149.005554 5.101 149.715576 1.942 149.718216 0.813 149.723709 0.269 150.013397 12.979 152.002304 3.002 153.009995 0.732 168.987381 1.988 173.521744 1.044 173.524597 1.087 173.526779 0.287 173.528992 0.892 175.021835 0.709 175.12323 81.995003 176.029404 0.952 176.062012 0.314 176.107025 0.393 178.989914 1.069 179.997238 0.506 182.966797 0.866 183.003464 0.641 183.974579 2.03 184.963501 0.597 184.982422 40.247002 185.001663 0.507 187.021317 0.824 188.028671 0.555 196.982483 1.541 200.113068 0.567 210.961899 6.056 210.998215 3.149 211.969467 0.623 212.97757 13.178 213.001312 0.459 218.154526 1.455 219.157608 3.139 220.160629 1.567 222.99852 1.945 224.977722 3.448 234.033264 0.657 236.978195 0.46 238.993195 8.573 241.008087 0.44 250.993134 2.053 259.020477 0.741 270.03598 0.419 286.064026 0.553 309.159607 0.476 345.046234 5.603 386.085785 3.708 387.093323 15.993 419.083038 1.12 461.129608 65.621002 461.257416 3.648 END IONS BEGIN IONS TITLE=CCMSLIB00010140615 PEPMASS=461.13 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=MCE-DRUG NAME=Ponesimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 INCHIAUX=LPAUOXUZGSBGDU-ULCCENQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140615 SCANS=10891 41.038635 1.348 43.054314 0.795 51.234833 1.152 51.2379 1.44 57.033497 1.154 58.065144 55.577999 58.068085 0.784 72.08062 0.715 75.044029 0.586 79.054214 0.701 91.054268 2.275 96.080635 0.752 97.084267 0.421 104.049492 0.803 105.069923 1.061 106.065132 17.355 106.073051 0.922 109.044823 1.837 110.048195 1.033 116.04953 11.302 117.05732 0.595 118.06517 7.734 121.010872 0.706 132.068298 1.901 133.052429 0.621 133.076035 100.0 134.018448 1.338 134.060135 4.987 135.080521 9.74 136.083878 8.477 137.086716 2.143 141.010239 2.331 147.02681 0.797 149.005569 5.101 150.013519 10.921 153.009995 0.732 168.987381 1.988 173.521454 1.044 173.524857 0.854 173.528992 0.892 175.021988 0.709 175.12326 81.995003 176.029526 0.952 178.989914 1.069 182.966797 0.866 183.003464 0.641 183.974655 2.03 184.963501 0.597 184.982498 40.247002 185.001663 0.507 188.028671 0.555 196.982483 1.541 200.113068 0.567 210.961899 6.056 210.998215 3.149 211.969635 0.591 212.977646 13.178 213.001312 0.459 218.154526 1.455 219.157608 3.139 220.160629 1.567 222.99852 1.945 224.977722 3.448 234.033264 0.657 236.978195 0.46 238.993195 8.573 241.008087 0.44 250.993134 2.053 259.020477 0.741 270.03598 0.419 286.064026 0.553 309.159607 0.476 345.046234 5.603 386.086151 3.708 387.093567 15.993 419.083038 1.12 461.129608 65.621002 461.257416 3.648 END IONS BEGIN IONS TITLE=CCMSLIB00010140616 PEPMASS=461.13 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=MCE-DRUG NAME=Ponesimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 INCHIAUX=LPAUOXUZGSBGDU-ULCCENQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140616 SCANS=10892 41.038635 1.348 43.054314 0.795 57.03347 1.03 58.06514 55.577999 58.068085 0.784 72.08062 0.715 79.054214 0.701 91.054268 2.275 96.080734 0.752 104.049492 0.803 105.069923 1.061 106.065117 17.355 106.073051 0.922 109.044777 1.837 110.048157 1.033 116.049515 11.302 117.05732 0.595 118.065147 7.734 121.010872 0.706 132.068298 1.901 133.052429 0.621 133.076035 100.0 134.018448 1.338 134.06012 4.987 135.08049 9.74 136.083862 8.477 137.08667 2.143 141.010254 2.331 147.02681 0.797 149.005585 5.101 150.013504 10.921 153.009995 0.732 168.987259 1.988 173.524857 0.854 175.021988 0.709 175.12326 40.902 176.029526 0.952 178.989914 1.069 182.966797 0.866 183.003723 0.641 183.974655 2.03 184.982483 40.247002 196.9823 0.849 210.961868 6.056 210.998276 1.783 211.969757 0.591 212.97757 8.037 222.99852 0.802 224.977341 1.142 238.993011 1.848 345.046417 2.153 387.093933 1.76 END IONS BEGIN IONS TITLE=CCMSLIB00010140617 PEPMASS=461.13 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=MCE-DRUG NAME=Ponesimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 INCHIAUX=LPAUOXUZGSBGDU-ULCCENQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140617 SCANS=10893 51.234833 1.756 51.2379 2.194 173.528992 1.36 175.122726 1.945 219.156433 1.369 220.160126 1.077 387.092743 1.037 461.129547 100.0 461.257416 5.559 END IONS BEGIN IONS TITLE=CCMSLIB00010140618 PEPMASS=461.13 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=MCE-DRUG NAME=Ponesimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 INCHIAUX=LPAUOXUZGSBGDU-ULCCENQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140618 SCANS=10894 57.033524 1.407 58.065147 50.390999 58.068081 0.889 75.044029 0.714 96.08046 0.53 97.084267 0.513 106.065216 3.934 109.044922 1.123 110.048279 0.55 116.049591 2.983 118.065208 5.122 133.076065 42.442001 134.060181 1.701 135.080551 9.869 136.083908 9.672 137.086761 2.597 141.010193 0.687 149.005493 1.666 150.013596 2.223 168.987656 1.164 173.521454 1.274 175.021973 0.658 175.123276 100.0 183.003082 0.527 184.963501 0.728 184.982529 28.799999 185.001663 0.619 188.028671 0.676 196.982574 1.879 200.113068 0.692 210.961929 5.948 210.998184 3.841 211.969513 0.674 212.977692 16.070999 213.001312 0.559 218.154526 1.775 219.157944 3.828 220.160858 1.911 222.99852 2.372 224.977844 4.205 234.033264 0.801 236.978195 0.561 238.99324 10.455 241.008087 0.536 250.993134 2.503 259.020477 0.904 270.03598 0.511 286.064026 0.675 309.159607 0.581 345.046173 6.833 386.086151 4.523 387.093567 19.504999 419.083038 1.366 461.130066 10.108 END IONS BEGIN IONS TITLE=CCMSLIB00010140619 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140619 SCANS=10895 41.038651 0.285 42.03389 0.142 42.521103 0.058 42.772999 0.144 50.01516 0.258 51.022972 1.693 52.018204 0.083 52.0308 0.183 53.03862 0.85 54.033852 0.134 54.046406 0.069 57.013535 0.082 58.064934 0.731 61.007328 0.071 62.015095 0.23 63.022923 2.887 63.518913 0.062 64.018173 0.057 64.030754 0.412 65.038559 8.135 66.046379 0.337 67.041618 0.43 68.979324 0.06 74.015083 0.269 75.022919 2.753 76.018158 0.084 76.030739 1.917 77.038551 11.301 77.041153 0.126 78.033798 0.827 78.046387 3.115 79.041618 0.206 79.054169 3.274 80.049438 0.39 81.013481 0.085 83.029137 0.102 86.015045 0.117 87.022896 0.379 88.018127 0.096 88.030724 0.793 89.038559 10.601 89.040985 0.132 90.033798 0.182 90.046394 4.079 91.041603 0.411 91.054199 11.463 91.05674 0.223 92.049461 0.185 93.057289 0.293 94.041283 0.068 95.049126 11.314 95.051865 0.151 96.044373 0.799 98.015045 0.373 99.010269 0.099 99.022919 0.234 100.018158 0.256 101.038589 2.099 102.033829 0.378 102.046387 11.865 102.049461 0.138 103.041626 1.017 103.054214 14.481 103.057297 0.159 104.049454 0.91 104.062057 0.423 105.044724 1.583 105.05278 0.076 105.057289 0.695 106.065071 19.612 106.068123 0.238 107.029152 0.111 107.068443 0.115 107.072945 0.077 109.064743 0.295 110.060066 0.064 113.038559 1.09 114.033829 0.771 114.04641 0.703 115.041649 1.169 115.0495 0.16 115.05423 32.245998 115.056549 0.399 115.059204 0.29 116.049477 4.057 116.06205 6.226 116.064156 0.096 117.057312 5.83 117.059433 0.086 117.069862 0.569 118.052513 0.721 118.065193 0.12 119.049156 3.903 119.072983 0.955 120.044395 0.424 122.01503 0.058 123.022972 0.158 125.038589 0.207 126.033867 0.2 126.046379 0.181 127.012436 0.059 127.041664 0.313 127.054237 0.468 128.049484 17.832001 128.051834 0.195 128.055069 0.147 128.062057 3.859 129.0448 3.734 129.051559 0.323 129.057281 48.078999 129.059494 0.573 129.062897 0.339 129.066452 0.109 129.06987 2.91 130.039993 0.522 130.059326 0.303 130.063019 0.14 130.06514 48.902 130.067429 0.74 130.070648 0.316 130.074112 0.074 131.029205 0.134 131.060425 0.205 131.063721 0.072 131.066803 0.453 131.072906 85.406998 131.075226 0.501 131.078644 0.663 131.081802 0.101 131.085129 0.07 132.044418 0.201 132.057037 0.131 132.068192 0.926 132.080765 0.222 133.044815 0.22 133.052231 0.527 133.064911 0.074 133.075989 20.171 133.08197 0.179 134.018478 0.451 134.060043 1.017 134.079376 0.274 137.038635 0.143 138.046509 0.091 139.05426 0.776 140.049515 1.598 141.057327 4.35 141.069809 0.071 142.052628 1.149 142.058746 0.098 142.065186 17.636 142.067688 0.127 142.071793 0.134 143.029449 0.057 143.049118 0.063 143.060699 0.645 143.06633 0.627 143.072968 100.0 143.075577 0.257 143.079071 0.618 143.081848 0.43 143.085236 0.081 144.044464 0.196 144.055405 0.055 144.068207 0.32 144.074539 0.228 144.080795 39.058998 144.08432 0.069 144.086716 0.239 144.089462 0.165 145.0448 0.103 145.052261 0.085 145.064819 0.936 146.060059 7.02 146.063675 0.062 147.067856 0.741 148.07579 0.076 149.019821 0.095 149.700394 0.103 149.703995 0.121 149.706329 0.102 149.710373 0.188 149.713257 0.058 149.716003 0.327 149.717697 0.097 149.719055 0.171 149.723633 0.096 149.726807 0.122 149.730316 0.068 150.01329 0.156 150.033875 0.056 150.046448 0.112 152.04953 0.306 153.044754 0.923 153.057343 0.321 154.039963 0.166 154.052673 0.109 154.06514 3.465 155.029236 0.172 155.052887 0.123 155.056503 0.068 155.060364 21.399 155.0634 0.152 155.067398 0.135 155.072952 1.499 156.049942 0.09 156.051956 0.064 156.055817 0.405 156.060593 0.616 156.068176 84.536003 156.073044 0.158 156.075729 0.537 156.077972 0.21 156.080795 20.284 156.084335 0.091 156.087921 0.126 156.968674 0.12 157.044846 0.716 157.071213 0.073 157.07608 3.074 157.078659 0.123 157.080841 0.455 157.088577 79.695999 157.091629 0.337 157.095566 0.485 157.098419 0.23 157.100677 0.096 157.104919 0.083 158.040085 0.171 158.07991 0.067 158.083862 23.235001 158.091904 0.113 158.096405 5.8 159.060471 0.122 159.06781 0.074 159.09169 0.486 160.07579 0.487 161.047165 0.428 162.027649 0.063 164.04335 0.121 164.049545 0.249 165.057434 0.081 166.065247 1.076 167.060547 0.143 167.073044 0.464 168.03714 0.15 168.044586 0.053 168.068344 0.537 168.080856 4.979 169.026031 0.072 169.076141 3.171 170.060196 0.146 170.07518 0.091 170.083939 24.368999 170.088531 0.064 170.092407 0.173 170.094772 0.051 170.984314 0.057 171.048004 0.063 171.06813 0.107 171.075211 0.113 171.078232 0.077 171.080536 0.218 171.083694 0.376 171.091751 58.560001 171.100189 0.426 171.102844 0.144 171.105377 0.13 171.112549 0.069 172.055954 0.069 172.090912 0.14 172.099579 23.666 172.108353 0.16 173.020035 0.175 173.051056 0.057 173.107544 0.108 173.521561 0.215 173.524246 0.383 173.526627 0.126 175.035553 0.128 175.062973 0.219 175.12323 0.607 178.06517 0.059 179.060516 0.24 180.024567 0.07 181.076233 0.084 182.040237 0.075 184.055832 0.769 184.07579 11.579 185.063644 1.63 185.083633 3.957 185.107437 0.074 186.027649 0.092 186.071457 1.824 186.091446 0.18 186.979416 0.492 188.04332 0.569 188.050735 0.122 189.038528 0.062 189.050797 0.064 190.046341 0.083 192.068268 0.125 193.026108 0.216 193.076096 0.139 194.083801 0.076 195.041763 0.248 195.091827 0.721 196.099777 0.286 202.04628 0.055 204.082031 0.095 205.070282 0.067 206.077728 2.566 213.102722 0.09 215.118561 0.374 216.062195 0.159 221.04509 0.089 235.060349 0.103 236.068359 2.551 238.047729 0.089 240.064178 0.188 245.088837 0.12 247.047668 0.162 254.05867 0.104 254.078857 33.439999 254.091492 0.056 254.094543 0.195 255.087265 0.361 262.07135 0.074 263.079254 1.108 264.087372 0.08 265.095001 0.639 267.110626 0.236 283.105804 3.464 285.12027 0.121 463.129272 0.394 463.202209 1.098 END IONS BEGIN IONS TITLE=CCMSLIB00010140620 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140620 SCANS=10896 58.064934 14.425 106.064865 4.419 133.075836 29.474001 134.059708 2.819 143.072922 16.714001 144.080795 10.759 150.01329 3.08 157.075531 2.634 157.088577 5.595 158.083832 34.491001 158.096817 6.771 171.075211 2.221 171.091843 100.0 172.099655 95.369003 173.521484 4.242 173.524033 7.558 175.12323 11.978 186.091415 3.561 186.979416 9.713 215.118561 7.38 240.064178 3.72 254.079453 20.153 255.087265 7.12 267.110626 4.649 283.106476 19.809999 285.12027 2.382 463.129272 7.783 463.202209 21.681 END IONS BEGIN IONS TITLE=CCMSLIB00010140621 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140621 SCANS=10897 58.064934 14.425 106.064865 4.419 133.075836 29.474001 134.059708 2.819 143.072922 16.714001 144.080795 10.759 150.01329 3.08 157.075531 2.634 157.088577 5.595 158.083832 34.491001 158.096817 6.771 171.075211 2.221 171.091843 100.0 172.099655 95.369003 173.521484 4.242 173.52388 7.558 175.12323 11.978 186.091415 3.561 186.979416 9.713 215.118561 7.38 240.064178 3.72 254.079453 20.153 255.087265 7.12 267.110626 4.649 283.106476 19.809999 285.12027 2.382 463.202637 2.47 END IONS BEGIN IONS TITLE=CCMSLIB00010140622 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140622 SCANS=10898 173.524307 20.188 463.129272 35.896 463.202148 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140623 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140623 SCANS=10899 58.064896 6.416 133.075851 11.903 143.073044 13.567 144.080688 10.244 157.088959 5.533 158.084 21.891001 158.097137 5.749 171.091934 100.0 172.099762 91.285004 173.5215 8.114 175.123459 5.186 186.980209 5.187 215.119537 6.245 254.079834 18.044001 255.088257 5.903 267.110748 5.353 283.10672 22.433001 END IONS BEGIN IONS TITLE=CCMSLIB00010140624 PEPMASS=463.2 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=MCE-DRUG NAME=Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 INCHIAUX=VJGFOYBQOIPQFY-XMMPIXPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140624 SCANS=10900 173.524368 20.188 463.130432 19.992001 463.202362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140625 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140625 SCANS=10901 41.026073 1.832 42.033886 0.276 43.041718 0.196 46.740826 0.174 50.015198 0.1 50.496727 0.144 51.022957 1.083 52.018208 2.071 52.030819 0.313 53.038609 15.719 54.010021 0.169 54.033859 0.594 54.046425 5.524 55.017879 0.099 56.049534 0.134 62.015083 0.142 63.022907 15.559 63.025448 0.133 64.030731 14.367 65.02597 2.639 66.033813 0.108 66.046364 0.149 66.277374 0.18 67.041611 0.118 68.049446 1.002 76.018173 0.226 76.030716 0.202 78.033806 0.375 78.046364 0.16 79.041626 0.42 80.049423 28.726 80.051537 0.545 81.033447 0.617 81.057251 2.887 82.041275 0.11 90.033813 0.465 91.041603 16.125999 92.036842 0.258 93.044701 0.364 95.04908 0.185 95.060287 0.832 96.044334 0.308 103.041611 1.009 104.049416 1.156 105.057205 0.373 107.051964 0.178 107.06028 5.817 108.04435 7.028 108.064629 0.404 108.068115 100.0 108.07016 1.66 108.072388 1.037 108.07518 0.52 108.077454 0.141 108.084991 0.327 109.052162 20.961 109.056541 0.193 116.933426 0.25 123.065231 0.109 123.067787 7.722 125.070847 1.871 126.054932 2.856 129.044662 2.287 130.052505 3.798 130.94902 0.125 131.060318 0.775 132.068115 13.171 132.077042 0.211 132.080078 0.234 142.949051 1.393 149.711502 0.225 149.713486 0.36 149.716675 0.503 149.719147 0.137 149.721024 0.167 157.959991 3.087 158.047455 4.982 164.049469 0.24 166.065384 0.105 169.064774 0.109 169.960083 0.415 171.055222 0.911 173.519211 0.314 173.521378 0.366 173.524063 0.404 173.526184 0.258 173.529968 0.275 185.955032 2.358 186.94696 0.146 186.950089 0.141 186.952866 0.569 186.954941 0.382 186.962784 78.271004 186.96785 0.107 186.970551 0.504 186.972641 0.582 186.975449 0.302 187.001602 0.327 191.060394 0.129 192.068253 0.194 193.076279 0.182 194.06012 0.146 201.941971 0.42 201.971985 0.173 201.975113 0.372 201.977417 0.34 201.986313 65.655998 201.995178 0.334 201.99733 0.54 202.000397 0.13 202.020767 0.305 202.030777 0.366 203.060379 0.389 205.076111 0.419 206.083969 0.165 210.102905 0.339 220.087204 1.98 221.070999 0.142 221.094971 0.507 222.102768 0.204 223.086823 0.109 223.11058 0.184 236.105728 0.329 237.113693 4.253 238.097412 0.123 238.121414 0.131 239.129349 5.163 248.081955 0.408 265.042603 0.476 265.091736 0.52 265.095428 0.337 265.108582 74.922997 265.125122 0.413 265.134338 0.105 466.087006 6.24 END IONS BEGIN IONS TITLE=CCMSLIB00010140626 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140626 SCANS=10902 53.038692 0.343 80.049347 8.471 81.057175 0.441 95.060158 0.54 107.051964 0.28 107.060242 9.188 108.04438 3.196 108.068085 63.627998 108.07531 0.821 108.084991 0.516 109.052116 0.843 123.06778 12.197 125.070839 2.955 131.06041 0.374 132.0681 20.802 132.077042 0.334 132.080078 0.37 158.04747 4.959 171.055008 0.807 173.519211 0.496 173.521683 0.578 173.525208 0.582 173.529968 0.434 185.954987 1.717 186.962799 75.994003 187.001602 0.517 193.07634 0.288 201.941971 0.664 201.986389 99.788002 202.020767 0.482 202.030777 0.579 210.102905 0.535 220.087219 3.127 221.094925 0.801 236.105713 0.52 237.113815 6.717 239.129547 5.7 265.042603 0.752 265.108734 100.0 466.087006 9.855 END IONS BEGIN IONS TITLE=CCMSLIB00010140627 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140627 SCANS=10903 53.038692 0.451 80.049347 11.147 81.057175 0.58 95.060158 0.71 107.051964 0.369 107.060242 12.091 108.04438 4.206 108.068069 83.726997 108.07531 1.08 108.084991 0.679 109.052116 1.109 123.06778 16.049999 125.070839 3.888 131.06041 0.492 132.0681 27.374001 132.077042 0.439 132.080078 0.487 158.04747 6.525 171.055008 1.062 173.525879 0.744 185.954987 2.26 186.962784 100.0 187.001602 0.68 193.07634 0.379 201.986328 47.924 210.102905 0.704 220.087219 4.115 221.094925 1.055 236.105713 0.684 237.113708 8.839 239.129501 0.848 265.108582 12.074 END IONS BEGIN IONS TITLE=CCMSLIB00010140628 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140628 SCANS=10904 107.060204 0.621 108.068146 3.464 123.06778 10.555 132.068024 1.186 173.524551 0.582 173.529968 0.434 186.96315 3.035 201.941971 0.664 201.986465 99.788002 202.020767 0.482 202.030777 0.579 237.113998 3.584 239.129715 5.7 265.042328 0.752 265.108948 100.0 466.089233 1.094 END IONS BEGIN IONS TITLE=CCMSLIB00010140629 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140629 SCANS=10905 108.069786 0.574 123.067795 3.891 173.519211 0.626 173.521683 0.729 186.963333 0.67 201.986267 55.844002 237.113907 0.519 239.129181 3.242 265.042999 0.611 265.10849 100.0 466.086761 12.441 END IONS BEGIN IONS TITLE=CCMSLIB00010140630 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140630 SCANS=10906 53.038692 0.451 80.049355 11.147 81.057175 0.58 95.060158 0.71 107.051964 0.369 107.060257 12.091 108.04438 4.206 108.068077 83.726997 108.07531 1.08 108.084991 0.679 109.052116 1.109 123.067787 16.049999 125.070839 3.888 131.06041 0.492 132.0681 27.374001 132.077042 0.439 132.080078 0.487 158.04747 6.525 171.055008 1.062 173.525238 0.719 185.954987 2.26 186.962784 100.0 187.001602 0.68 193.07634 0.379 201.986313 47.924 210.102905 0.704 220.087219 4.115 221.094925 1.055 236.105713 0.684 237.113724 8.839 239.129501 0.848 265.108612 12.074 END IONS BEGIN IONS TITLE=CCMSLIB00010140631 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140631 SCANS=10907 107.060204 0.621 108.068146 3.464 123.067772 10.555 132.068024 1.186 173.524551 0.582 186.96315 3.035 201.941971 0.664 201.986465 99.788002 202.020767 0.482 202.030777 0.579 237.114044 3.584 239.129715 5.7 265.042328 0.752 265.108978 100.0 466.089233 1.094 END IONS BEGIN IONS TITLE=CCMSLIB00010140632 PEPMASS=466.087 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=MCE-DRUG NAME=JI-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140632 SCANS=10908 108.069786 0.574 123.067795 3.891 173.519211 0.626 186.963333 0.67 201.986267 55.844002 237.113907 0.519 239.129181 3.242 265.042999 0.611 265.10849 100.0 466.086761 12.441 END IONS BEGIN IONS TITLE=CCMSLIB00010140633 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140633 SCANS=10909 51.022934 0.433 52.014854 1.136 56.012993 2.297 56.049385 6.799 58.064957 1.146 63.022919 0.516 65.038498 10.228 67.054077 1.02 82.028618 0.411 84.044182 50.419998 84.046509 0.831 84.049759 0.86 85.064415 4.482 91.05407 17.704 93.069672 9.506 105.069664 5.519 107.049065 1.538 109.064644 6.076 119.048988 1.859 119.060219 1.48 121.064583 100.0 121.073318 1.392 133.064819 0.448 149.7061 0.374 149.708115 0.658 149.710861 0.895 149.713058 3.047 149.715897 3.196 149.719635 1.486 149.723206 0.707 151.074966 9.451 173.521988 1.974 173.524948 2.013 206.014664 1.022 219.068451 0.455 220.075775 0.619 233.001892 1.753 238.032318 3.17 239.040268 0.62 252.048111 2.025 255.034698 0.806 270.058411 5.204 277.043579 0.524 279.059143 1.381 284.074127 1.725 295.054169 1.844 296.061798 2.692 306.046204 1.995 307.053955 80.690002 311.085876 2.563 318.054138 0.839 321.069 1.32 323.048431 3.519 324.05658 12.606 339.079742 70.931999 382.085785 18.190001 382.142029 0.857 422.115814 1.249 450.111725 28.658001 468.122437 46.706001 552.181091 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010140634 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140634 SCANS=10910 52.014854 1.136 56.012947 2.297 56.049328 6.576 58.064957 1.146 65.038315 1.26 67.054077 1.02 84.044106 50.419998 84.049759 0.86 85.064415 4.482 91.053955 17.704 93.069595 9.506 105.069618 5.519 107.049034 1.538 109.064537 6.076 119.048935 1.813 119.06012 1.48 121.064545 100.0 121.073318 1.392 151.074936 9.451 173.521927 1.974 173.525314 2.013 206.014801 1.022 233.001892 1.753 252.049225 0.869 270.058411 5.204 279.059326 1.381 284.074127 1.725 295.054291 1.844 296.062042 2.692 306.046631 1.995 307.054077 80.690002 311.085876 2.563 318.054138 0.839 321.069 1.32 323.048431 3.519 324.056641 12.606 339.079926 70.931999 382.085876 18.190001 382.142029 0.857 422.115631 1.249 450.111847 28.658001 468.122498 46.706001 552.181091 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010140635 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140635 SCANS=10911 56.012947 2.297 56.049328 6.576 58.064957 1.146 65.038315 1.26 67.054077 1.02 84.044106 50.419998 84.049759 0.86 85.064667 0.977 91.053955 17.704 93.069595 9.506 105.069618 5.519 107.049034 1.538 109.064537 6.076 119.048935 1.813 119.06012 1.48 121.064545 100.0 121.073318 1.392 173.52243 1.974 206.014801 1.022 233.001892 1.753 252.049225 0.869 270.058411 5.204 279.059326 1.381 284.074127 1.725 295.054291 1.844 296.062042 2.692 306.046631 1.995 307.054077 80.690002 311.085876 2.563 321.069 1.32 323.048431 3.519 324.056641 12.606 339.080139 58.723999 END IONS BEGIN IONS TITLE=CCMSLIB00010140636 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140636 SCANS=10912 52.014854 2.432 85.064301 4.485 151.074921 13.232 173.525314 4.309 339.080048 67.415001 382.086273 19.865999 450.111969 35.106998 468.122681 100.0 552.181091 2.408 END IONS BEGIN IONS TITLE=CCMSLIB00010140637 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140637 SCANS=10913 85.064415 6.319 151.074951 13.324 173.521362 2.423 318.054138 1.183 339.079681 100.0 382.085693 25.643999 382.142029 1.208 422.115631 1.761 450.111786 40.402 468.12207 28.784 END IONS BEGIN IONS TITLE=CCMSLIB00010140638 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140638 SCANS=10914 56.012947 2.297 56.049328 6.576 58.064957 1.146 65.038315 1.26 67.054077 1.02 84.044106 50.419998 84.049759 0.86 85.064667 0.977 91.053955 17.704 93.069595 9.506 105.069618 5.519 107.049034 1.538 109.064537 6.076 119.048935 1.813 119.06012 1.48 121.064545 100.0 121.073318 1.392 173.52243 1.974 206.014801 1.022 233.001892 1.753 252.049225 0.869 270.058411 5.204 279.059326 1.381 284.074127 1.725 295.054291 1.844 296.062042 2.692 306.046631 1.995 307.054047 80.690002 311.085876 2.563 321.069 1.32 323.048431 3.519 324.056641 12.606 339.080139 58.723999 END IONS BEGIN IONS TITLE=CCMSLIB00010140639 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140639 SCANS=10915 52.014854 2.432 85.064301 4.485 151.074921 13.232 173.525146 4.237 339.080017 67.415001 382.086273 19.865999 450.111969 35.106998 468.12265 100.0 552.181091 2.408 END IONS BEGIN IONS TITLE=CCMSLIB00010140640 PEPMASS=570.19 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=MCE-DRUG NAME=Firsocostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1 INCHIAUX=ZZWWXIBKLBMSCS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140640 SCANS=10916 85.064415 6.319 151.074951 13.324 173.522171 2.352 318.054138 1.183 339.079651 100.0 382.085693 25.643999 382.142029 1.208 422.115631 1.761 450.111694 40.402 468.12207 28.784 END IONS BEGIN IONS TITLE=CCMSLIB00010140646 PEPMASS=411.264 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=MCE-DRUG NAME=tilorone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140646 SCANS=10922 42.033897 1.635 44.049538 38.172001 56.04953 0.701 58.064983 45.791 58.068424 0.989 61.010517 0.833 70.065125 0.564 72.076195 0.596 72.080696 21.153999 73.088425 1.978 74.096169 1.6 86.096222 13.838 100.112015 100.0 100.115036 1.645 100.118889 0.775 149.71463 2.285 173.528519 0.999 185.059677 0.718 239.071274 0.89 273.02832 1.608 411.26474 24.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010140647 PEPMASS=411.264 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=MCE-DRUG NAME=tilorone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140647 SCANS=10923 44.049423 13.512 58.064983 93.945999 58.068424 2.029 61.010517 1.709 72.076195 1.224 72.080589 31.802 73.088425 4.059 74.096169 3.283 86.096222 28.391001 100.111893 100.0 100.118889 1.591 149.71463 4.687 173.528519 2.049 185.059677 1.473 239.071274 1.826 273.02832 3.299 411.26474 50.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010140648 PEPMASS=411.264 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=MCE-DRUG NAME=tilorone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140648 SCANS=10924 44.049419 14.383 58.064976 100.0 58.068424 2.16 58.070084 2.154 61.010517 1.819 72.076195 1.303 72.080566 33.852001 74.096191 1.686 86.096191 15.544 100.111893 58.139999 173.528107 2.181 END IONS BEGIN IONS TITLE=CCMSLIB00010140649 PEPMASS=411.264 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=MCE-DRUG NAME=tilorone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140649 SCANS=10925 58.064838 4.123 86.096031 6.681 100.111702 17.915001 149.71463 9.356 185.059677 2.94 273.027924 6.586 411.264679 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140650 PEPMASS=411.264 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=MCE-DRUG NAME=tilorone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140650 SCANS=10926 44.049435 7.75 58.064995 78.894997 58.068424 1.994 58.070061 1.552 72.080612 24.712999 73.088425 4.059 74.096153 3.283 86.09626 28.391001 100.111916 100.0 100.118889 1.591 173.529099 1.473 239.071274 1.826 273.029175 1.557 411.266266 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010140651 PEPMASS=544.181 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=MCE-DRUG NAME=Epirubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-VTZDEGQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140651 SCANS=10927 41.03867 6.205 42.03392 5.038 43.017921 6.145 43.054298 6.272 44.049522 17.122999 45.033558 14.204 57.033489 2.535 57.069881 1.934 58.065063 16.239 60.044334 15.445 65.038605 1.482 67.054146 11.365 68.049461 3.515 69.033379 14.183 70.065125 2.462 71.049072 9.147 72.044296 20.018 83.049065 2.006 84.080727 7.093 86.059929 55.240002 95.049019 12.724 104.070496 3.812 112.075607 16.450001 113.059586 49.018002 121.064713 3.813 130.086182 100.0 135.044052 5.786 145.028717 2.104 148.096863 23.268999 149.713455 2.958 149.716064 7.863 173.518677 3.69 173.523499 4.178 173.525665 3.348 173.529083 3.448 306.053864 7.335 321.076843 7.467 346.048035 7.001 361.070953 4.708 379.083038 8.921 397.093323 11.646 END IONS BEGIN IONS TITLE=CCMSLIB00010140652 PEPMASS=544.181 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=MCE-DRUG NAME=Epirubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-VTZDEGQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140652 SCANS=10928 44.049377 3.861 58.064999 16.239 60.044231 15.445 67.054047 5.847 68.049461 3.515 69.033287 14.183 71.049004 7.083 72.044212 20.018 84.080597 3.583 86.059853 55.240002 95.048965 12.724 104.070366 3.22 112.075569 16.450001 113.059578 49.018002 121.064713 3.813 130.086182 100.0 135.044052 5.786 145.028717 2.104 148.096863 23.268999 149.712967 2.124 173.518677 3.69 173.529083 3.448 306.053864 7.335 321.076843 7.467 346.048035 7.001 361.070953 4.708 379.083038 8.921 397.093323 11.646 END IONS BEGIN IONS TITLE=CCMSLIB00010140653 PEPMASS=544.181 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=MCE-DRUG NAME=Epirubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-VTZDEGQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140653 SCANS=10929 44.049377 6.99 58.064999 29.396999 60.044224 27.959999 67.054047 10.584 68.049461 6.363 69.033302 25.674999 71.049004 12.823 72.044235 36.237999 84.080597 6.486 86.059883 100.0 95.049034 17.775 112.0756 7.8 113.059601 17.400999 121.064713 6.902 130.086334 4.537 135.044052 10.475 145.028717 3.809 173.51915 6.679 306.053864 13.278 321.077026 12.898 346.048035 12.674 END IONS BEGIN IONS TITLE=CCMSLIB00010140654 PEPMASS=544.181 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=MCE-DRUG NAME=Epirubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-VTZDEGQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140654 SCANS=10930 69.033279 9.854 72.044228 7.694 86.059822 30.035999 95.048927 8.87 104.070358 3.22 112.075607 12.126 113.059578 49.018002 130.086182 100.0 148.096893 23.268999 173.529083 3.448 321.076691 4.877 361.072357 2.214 379.083069 6.578 397.093506 11.646 END IONS BEGIN IONS TITLE=CCMSLIB00010140655 PEPMASS=544.181 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=MCE-DRUG NAME=Epirubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-VTZDEGQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140655 SCANS=10931 60.044277 2.714 69.033272 15.401 72.044167 19.212999 86.05983 53.848 95.048935 15.677 104.070374 3.229 112.075539 20.267 113.059578 57.957001 130.086166 100.0 148.096832 20.027 149.712967 2.617 173.518158 4.068 321.076752 9.2 361.070282 5.801 379.083038 10.992 397.092896 6.019 END IONS BEGIN IONS TITLE=CCMSLIB00010140656 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140656 SCANS=10932 41.026276 0.063 42.033779 0.703 43.041805 0.072 44.049431 17.0 44.051655 0.6 44.053967 0.197 51.022785 0.309 53.03841 0.093 54.033684 2.107 55.041496 7.449 55.046295 0.18 56.049339 0.501 57.057198 0.203 59.768475 0.095 59.772141 0.104 63.022724 0.113 67.04126 0.137 69.04464 0.075 71.06015 0.465 77.038261 0.998 78.033501 0.166 78.04612 0.258 79.041443 0.141 79.053955 0.252 80.049202 0.188 81.044502 0.124 81.057091 0.097 82.052628 0.078 83.060196 0.658 84.056107 0.307 84.061234 0.457 84.068001 100.0 84.073463 2.208 84.076996 1.703 84.079735 0.985 84.083237 0.433 84.086494 0.202 84.093376 0.072 85.075912 4.8 89.0383 0.618 90.03347 0.11 90.04612 0.086 91.053978 0.537 92.049141 0.117 93.057198 0.123 94.052292 0.119 94.064835 0.218 95.048904 0.673 96.044266 0.165 97.075546 0.069 99.055229 0.158 103.054474 0.092 104.049202 1.93 105.044418 0.215 105.05703 1.21 106.064857 3.625 108.068222 0.096 109.076164 0.103 111.055229 0.642 111.091515 0.17 113.014938 0.331 114.033592 0.335 115.041306 0.241 115.054031 0.273 116.049301 0.591 117.057098 1.119 118.052429 0.107 118.064941 0.958 119.060127 0.51 119.072975 0.286 120.06797 0.389 121.075813 0.731 122.99939 0.458 126.010216 0.375 127.018036 0.224 128.025818 0.334 128.049484 0.136 129.044571 0.106 130.052399 0.26 130.064941 0.42 131.049072 0.101 131.060165 2.713 131.072281 0.328 132.044357 0.18 132.067978 2.769 132.080444 0.242 133.052048 0.921 133.075928 0.67 134.059769 0.398 138.010361 0.119 140.026062 1.443 141.033813 1.501 141.045105 0.118 141.057266 0.12 142.041443 0.141 142.052505 0.851 142.065216 0.204 143.060257 0.244 144.02066 0.215 144.044662 0.086 144.055756 0.115 144.068161 1.1 145.051743 0.084 145.075912 1.177 146.059906 1.247 146.071198 1.634 146.083893 0.469 147.055176 0.243 147.067688 2.753 147.079041 1.101 147.091568 0.423 148.06308 0.217 148.086716 0.087 148.099625 0.121 149.070831 0.34 149.708771 0.119 149.710968 0.192 149.713211 0.208 149.71698 0.212 149.720428 0.158 149.723297 0.128 150.010468 0.642 150.102432 0.289 151.018112 0.145 152.013565 0.201 152.026031 0.979 153.021149 0.104 153.03392 0.775 154.005356 1.994 154.041656 0.939 155.037079 0.131 156.021042 0.105 156.068054 0.113 157.063187 0.14 157.075912 0.467 158.071045 0.348 158.083893 0.495 159.055099 0.439 159.078644 0.396 159.091614 4.673 160.062897 0.234 160.074661 0.151 160.086929 0.754 161.070831 1.306 162.010513 0.255 162.078735 0.311 164.025803 0.159 165.021194 0.158 166.005386 0.08 166.029251 0.347 166.042145 0.267 167.012604 0.183 167.037094 4.947 168.021133 0.687 168.044968 0.465 168.068283 0.081 169.028946 2.076 169.053467 0.177 169.07634 0.241 170.036774 0.168 170.071396 0.304 171.079086 0.293 172.062851 0.083 172.087051 0.521 173.071136 0.272 173.094879 0.167 173.51619 0.094 173.519791 0.099 173.52211 0.114 173.524139 0.12 173.527405 0.176 173.534317 0.072 174.066086 0.276 174.078979 0.549 174.102661 3.515 175.073776 0.849 175.087219 0.448 175.110489 1.547 176.08194 0.256 176.094666 0.131 176.11853 0.572 177.021576 0.472 177.065872 0.206 179.037186 0.478 180.021255 0.884 181.016281 0.199 181.029007 4.766 181.051849 0.319 182.036865 0.324 183.032166 0.484 184.08728 0.226 185.070892 0.27 185.094849 0.684 186.079025 0.4 186.08197 0.082 186.102692 7.834 186.122025 0.066 187.0867 2.065 187.0896 0.112 187.110535 3.146 188.081894 1.63 189.089844 0.276 191.036438 0.068 193.029053 0.346 193.052795 0.66 194.023499 0.359 194.037033 0.386 195.011108 0.081 195.031998 18.254999 195.052979 0.103 196.017929 0.098 196.039764 9.435 196.057251 0.135 197.047882 1.047 198.055099 0.195 202.097473 6.085 203.105331 8.976 204.113205 4.338 207.032166 1.141 207.056046 0.134 208.039993 0.164 208.063797 0.543 209.04776 10.103 210.055634 3.024 210.078644 0.252 220.064178 0.209 221.047729 0.183 221.072418 0.152 222.055634 4.798 222.07959 12.617 224.058792 1.78 238.074463 1.798 239.024597 0.322 239.037598 0.218 239.082153 52.612999 239.139664 0.341 239.156067 0.14 254.096954 0.183 282.091217 0.207 318.067749 25.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010140657 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140657 SCANS=10933 41.026276 0.063 42.033775 0.703 44.049416 2.614 44.05167 0.067 54.033684 2.107 55.041496 7.449 55.046295 0.18 56.049339 0.501 57.057182 0.203 71.060112 0.244 83.060242 0.658 84.056107 0.307 84.061234 0.457 84.067993 100.0 84.073486 2.208 84.077026 1.703 84.07972 0.985 84.083237 0.433 84.086494 0.202 84.093376 0.072 85.075905 4.8 97.075546 0.069 99.055161 0.158 111.055214 0.233 118.064865 0.089 132.068146 0.1 141.033707 0.181 145.076492 0.065 146.083633 0.152 147.067886 0.11 147.079681 0.091 149.711487 0.095 152.026352 0.069 153.033905 0.151 154.00531 1.994 159.091614 0.388 160.087051 0.323 161.070953 0.356 162.079041 0.11 164.024994 0.062 166.029556 0.069 167.03717 0.122 168.02179 0.067 169.028946 0.393 172.087143 0.203 173.095001 0.167 173.516846 0.094 173.525772 0.099 173.534317 0.072 174.078445 0.094 174.102707 1.681 175.073685 0.084 175.11058 1.102 176.11853 0.296 179.037506 0.147 180.021332 0.131 181.02916 0.781 183.031921 0.139 186.102692 0.704 187.086746 0.583 187.110153 0.144 188.082031 0.526 189.089783 0.114 191.036438 0.068 193.029556 0.081 193.052856 0.135 194.022781 0.098 195.011108 0.081 195.032166 3.399 195.052979 0.103 196.039871 1.706 197.047897 0.591 202.097565 0.824 203.105453 5.518 204.113342 1.517 207.031845 0.358 208.063843 0.543 209.047821 1.739 210.055771 0.567 210.078247 0.082 220.064529 0.209 222.055725 0.497 222.079605 1.576 224.058777 1.327 238.074524 0.47 239.024948 0.198 239.037643 0.171 239.082184 35.138 239.139725 0.228 254.096954 0.183 282.091217 0.207 318.067749 25.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010140658 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140658 SCANS=10934 41.026276 0.063 42.033741 0.703 44.049381 2.614 44.05167 0.067 54.033665 2.107 55.041473 7.449 55.046295 0.18 56.049339 0.501 57.057182 0.203 71.060112 0.244 83.060158 0.658 84.061234 0.457 84.067879 100.0 84.073692 2.208 84.07682 1.703 84.079567 0.985 84.08313 0.433 84.086456 0.202 84.093376 0.072 85.075775 2.764 97.075546 0.069 99.055161 0.158 111.055031 0.233 118.064865 0.089 132.068146 0.1 141.033707 0.181 145.076492 0.065 146.083633 0.152 147.067886 0.11 147.079681 0.091 152.026352 0.069 153.033752 0.151 154.00531 1.994 159.091614 0.388 160.087051 0.323 161.070953 0.356 162.079041 0.11 164.024994 0.062 166.029556 0.069 167.03717 0.122 168.02179 0.067 169.028946 0.393 172.087143 0.203 173.095001 0.167 173.525772 0.099 174.078445 0.094 174.102646 1.681 175.073685 0.084 175.110519 0.347 176.118515 0.296 179.037506 0.147 180.021332 0.131 181.029068 0.781 183.031921 0.139 186.102631 0.704 187.086761 0.583 187.110153 0.144 188.081894 0.438 189.089783 0.114 191.036438 0.068 193.029556 0.081 193.052856 0.135 194.022781 0.098 195.011108 0.081 195.03212 3.399 195.052979 0.103 196.039841 1.706 197.048035 0.158 202.097397 0.824 203.105362 0.32 204.113297 0.53 207.031769 0.358 208.063385 0.21 209.047836 1.739 210.055771 0.567 210.078247 0.082 220.064529 0.209 222.055771 0.372 222.079712 0.595 224.058701 0.577 238.074646 0.363 239.082397 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140659 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140659 SCANS=10935 42.034027 0.136 44.049553 0.735 54.033871 0.321 55.041676 1.125 83.060745 0.155 84.056107 0.443 84.068108 100.0 84.073212 1.854 84.077339 1.22 84.079865 0.861 84.083435 0.331 84.086563 0.169 85.075958 6.928 111.055412 0.31 153.034103 0.159 174.102783 0.873 175.110596 1.59 176.118484 0.23 181.029587 0.23 186.102951 0.266 187.086716 0.294 188.082062 0.759 195.032196 4.429 195.052979 0.137 196.039917 2.141 197.047913 0.853 202.097702 0.938 203.105423 7.964 204.113327 2.189 207.031952 0.357 208.06395 0.784 209.047806 0.879 210.055756 0.653 222.055664 0.718 222.079575 2.274 224.058792 1.915 238.074417 0.678 239.082123 47.716999 239.139908 0.319 254.09642 0.226 282.09137 0.271 318.067566 6.975 END IONS BEGIN IONS TITLE=CCMSLIB00010140660 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140660 SCANS=10936 44.049549 0.34 55.041679 0.505 84.0681 75.447998 84.073257 1.442 84.077339 0.796 84.079948 0.721 85.075928 11.109 149.711487 0.271 173.516846 0.268 173.534317 0.204 174.103012 0.433 175.110626 1.116 176.118591 0.37 188.082199 0.821 195.032227 2.87 196.039902 0.56 197.047592 0.312 202.09787 0.543 203.105515 8.894 204.113403 1.638 208.064117 0.393 222.055878 0.268 222.079575 1.339 224.058807 0.761 238.074539 0.328 239.024948 0.564 239.037643 0.486 239.08223 100.0 239.139557 0.649 254.097412 0.522 282.091064 0.59 318.06778 71.421997 END IONS BEGIN IONS TITLE=CCMSLIB00010140661 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140661 SCANS=10937 41.026276 0.063 42.033741 0.703 44.049381 2.614 44.05167 0.067 54.033665 2.107 55.041473 7.449 55.04475 0.141 55.046295 0.18 56.049339 0.501 57.057182 0.203 71.060112 0.244 83.060158 0.658 84.061234 0.457 84.067879 100.0 84.073692 2.208 84.07682 1.703 84.079567 0.985 84.08313 0.433 84.086456 0.202 84.093376 0.072 85.075775 2.764 97.075546 0.069 99.055161 0.158 111.055031 0.233 118.064865 0.089 132.068146 0.1 141.033707 0.181 145.076492 0.065 146.083633 0.152 147.067886 0.11 147.079681 0.091 152.026352 0.069 153.033752 0.151 154.00531 1.994 159.091614 0.388 160.087051 0.323 161.070953 0.356 162.079041 0.11 164.024994 0.062 166.029556 0.069 167.03717 0.122 168.02179 0.067 169.028946 0.393 172.087143 0.203 173.095001 0.167 173.525772 0.099 174.078445 0.094 174.102646 1.681 175.073685 0.084 175.110519 0.347 176.118515 0.296 179.037506 0.147 180.021332 0.131 181.029068 0.781 183.031921 0.139 186.102631 0.704 187.086761 0.583 187.110153 0.144 188.081894 0.438 189.089783 0.114 191.036438 0.068 193.029556 0.081 193.052856 0.135 194.022781 0.098 195.011108 0.081 195.03212 3.399 195.052979 0.103 196.039841 1.706 197.048035 0.158 202.097397 0.824 203.105362 0.32 204.113297 0.53 207.031769 0.358 208.063385 0.21 209.047836 1.739 210.055771 0.567 210.078247 0.082 220.064529 0.209 222.055771 0.372 222.079712 0.595 224.058701 0.577 238.074646 0.363 239.082397 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140662 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140662 SCANS=10938 42.034027 0.136 44.049553 0.735 54.033871 0.321 55.041676 1.125 83.060745 0.155 84.056107 0.443 84.068115 100.0 84.073212 1.854 84.077339 1.22 84.079865 0.861 84.083435 0.331 84.086563 0.169 85.075958 6.928 111.055412 0.31 153.034103 0.159 174.102783 0.873 175.110596 1.59 176.118484 0.23 181.029587 0.23 186.102951 0.266 187.086716 0.294 188.082062 0.759 195.032196 4.429 195.052979 0.137 196.039917 2.141 197.047913 0.853 202.097702 0.938 203.105423 7.964 204.113327 2.189 207.031952 0.357 208.06395 0.784 209.047806 0.879 210.055756 0.653 222.055664 0.718 222.079575 2.274 224.058792 1.915 238.074417 0.678 239.082123 47.716999 239.139908 0.319 254.09642 0.226 282.09137 0.271 318.067566 6.975 END IONS BEGIN IONS TITLE=CCMSLIB00010140663 PEPMASS=318.067 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=MCE-DRUG NAME=Dabuzalgron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O INCHI=InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15) INCHIAUX=FOYWMEJSRSBQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140663 SCANS=10939 44.049549 0.34 55.041679 0.505 84.068115 75.447998 84.073257 1.442 84.077339 0.796 84.079948 0.721 85.075935 11.109 149.711487 0.271 174.103012 0.433 175.110626 1.116 176.118591 0.37 188.082199 0.821 195.032227 2.87 196.039902 0.56 197.047592 0.312 202.09787 0.543 203.105499 8.894 204.113403 1.638 208.064117 0.393 222.055878 0.268 222.079575 1.339 224.058807 0.761 238.074539 0.328 239.024948 0.564 239.037643 0.486 239.08223 100.0 239.139557 0.649 254.097412 0.522 282.091064 0.59 318.06778 71.421997 END IONS BEGIN IONS TITLE=CCMSLIB00010140669 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140669 SCANS=10945 41.038578 1.125 42.033878 0.887 43.054157 0.658 50.015118 0.405 51.02293 4.552 52.018188 2.06 52.030766 0.479 54.03381 0.438 55.017757 1.031 55.05415 6.277 57.069744 0.468 58.281517 0.112 67.041611 0.661 67.053993 0.829 68.04937 15.117 68.051506 0.171 69.069725 2.175 78.033691 10.301 79.041595 1.107 79.053963 0.451 83.085411 1.345 85.10112 1.145 91.054054 0.578 93.044518 0.572 93.069702 1.043 94.05249 0.714 95.045921 0.332 95.049042 0.195 95.052063 0.326 95.060265 100.0 95.063248 1.204 95.066643 1.645 95.07106 1.122 95.074272 0.884 95.078484 0.433 95.08548 0.202 96.044266 6.422 98.096313 0.136 102.091225 0.218 103.054176 0.123 105.044884 0.242 107.060493 0.274 111.080399 0.727 119.060394 0.429 121.039536 6.511 121.064735 0.311 135.055344 0.589 137.070892 0.132 139.075348 1.215 144.102005 0.357 147.055496 0.298 149.070953 1.834 149.713776 0.31 149.716339 0.573 154.086258 0.662 157.085846 0.435 163.086761 0.405 163.122971 0.493 172.097015 2.644 173.524261 0.262 173.526978 0.217 187.122971 0.501 191.117752 0.151 205.133606 4.399 215.117996 0.286 233.114838 0.278 233.128586 40.612999 233.139572 0.147 233.142258 0.281 248.139496 15.327 266.150085 60.596001 266.201416 0.249 266.21759 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010140670 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140670 SCANS=10946 41.038528 1.04 43.054157 0.658 51.022804 0.367 55.0177 1.031 55.0541 6.277 57.069641 0.468 67.053955 0.829 68.049248 7.052 69.069672 2.175 78.033615 10.301 79.053963 0.451 83.085373 1.345 91.054008 0.578 93.044495 0.572 93.069626 1.043 94.052498 0.714 95.045921 0.332 95.052063 0.326 95.060211 100.0 95.066643 1.645 95.07106 1.122 95.074272 0.884 95.078484 0.433 96.044189 5.416 102.091225 0.218 105.044884 0.242 107.060493 0.274 111.080383 0.403 119.060394 0.429 121.03952 6.511 121.064873 0.311 135.055344 0.589 139.075409 1.215 144.102158 0.357 147.055496 0.298 149.070984 1.834 154.086288 0.662 157.085861 0.435 163.086823 0.405 172.097031 2.644 173.527298 0.217 205.133667 0.935 233.128738 26.981001 248.139526 15.327 266.150085 60.596001 266.201416 0.249 266.21759 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010140671 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140671 SCANS=10947 55.053925 2.504 83.085251 2.404 95.059959 100.0 95.066994 2.008 95.070641 1.862 96.043999 3.134 111.080307 1.823 121.039421 4.954 139.075165 2.181 157.085464 1.7 205.133606 3.925 233.128677 34.921001 248.139557 9.67 266.150513 1.562 END IONS BEGIN IONS TITLE=CCMSLIB00010140672 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140672 SCANS=10948 41.038528 1.04 43.054157 0.658 51.022804 0.367 55.0177 1.031 55.054081 6.277 57.069641 0.468 67.053955 0.829 68.049248 7.052 69.069656 2.175 78.033615 10.301 79.053963 0.451 83.085304 1.345 91.054008 0.578 93.044495 0.572 93.069626 1.043 94.052498 0.714 95.052063 0.326 95.06015 100.0 95.066666 1.645 95.071091 1.122 95.074188 0.884 95.078484 0.433 96.044151 5.416 102.091225 0.218 105.044884 0.242 107.060493 0.274 111.080276 0.344 119.060394 0.429 121.039482 6.511 121.064873 0.311 135.055344 0.589 147.055496 0.298 149.070984 1.834 163.086823 0.405 173.527298 0.217 205.134033 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010140673 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140673 SCANS=10949 55.054264 0.539 83.085419 0.931 95.060257 65.292 95.066422 1.116 95.071289 0.672 95.074348 0.622 96.044456 0.47 121.039757 0.77 139.075409 1.359 154.085953 0.607 157.085922 0.685 172.096954 4.364 205.133469 0.705 233.128647 41.993999 248.139435 25.292999 266.150024 100.0 266.201416 0.41 266.21759 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010140674 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140674 SCANS=10950 55.054371 1.044 69.069817 0.583 83.08551 1.474 95.045921 0.644 95.060371 100.0 95.074417 0.659 96.044472 1.551 111.080528 0.782 121.039825 1.568 139.075485 2.357 144.102158 0.693 154.086472 1.285 157.086044 0.844 172.097137 4.245 205.133713 1.813 233.12883 52.345001 248.139618 24.872 266.150269 35.979 END IONS BEGIN IONS TITLE=CCMSLIB00010140675 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140675 SCANS=10951 41.038528 1.04 43.054157 0.658 51.022804 0.367 55.0177 1.031 55.054085 6.277 57.069641 0.468 67.053955 0.829 68.049255 7.052 69.069664 2.175 78.033615 10.301 79.053963 0.451 83.085304 1.345 91.054008 0.578 93.044495 0.572 93.069626 1.043 94.052498 0.714 95.052063 0.326 95.06015 100.0 95.066666 1.645 95.071091 1.122 95.074188 0.884 95.078484 0.433 96.044159 5.416 102.091225 0.218 105.044884 0.242 107.060493 0.274 111.080276 0.344 119.060394 0.429 121.039474 6.511 121.064873 0.311 135.055344 0.589 147.055496 0.298 149.070969 1.834 163.086823 0.405 173.527298 0.217 205.134033 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010140676 PEPMASS=266.15 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=MCE-DRUG NAME=pyroxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140676 SCANS=10952 55.054371 1.044 69.069817 0.583 83.085564 1.474 95.045921 0.644 95.06044 100.0 95.074417 0.659 96.044472 1.551 111.080528 0.782 121.039825 1.568 139.075485 2.357 144.102158 0.693 154.086472 1.285 157.086044 0.844 172.097214 4.245 205.133835 1.813 233.128891 52.345001 248.139694 24.872 266.15033 35.979 END IONS BEGIN IONS TITLE=CCMSLIB00010140677 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140677 SCANS=10953 42.033905 1.712 45.134476 0.178 45.136982 0.241 50.015167 2.68 51.022972 64.887001 51.025261 0.271 52.01823 2.416 53.038628 2.066 54.033882 0.115 55.017895 0.288 55.054253 0.193 61.007366 0.231 62.015125 3.818 63.01939 0.091 63.022926 85.440002 63.025547 0.323 64.018188 5.978 64.030746 0.136 65.026016 1.259 65.038582 0.537 66.04641 0.057 67.041649 0.347 67.054276 0.149 74.015114 0.166 75.022926 1.127 76.018204 0.841 76.0308 0.091 77.038567 32.942001 77.040749 0.533 78.033836 5.419 79.041649 0.081 79.054207 0.392 80.049469 0.909 81.03347 0.288 81.044647 0.513 88.018219 0.068 89.025993 0.642 89.038574 0.103 90.030495 0.271 90.033836 41.251999 90.036476 0.665 90.038979 0.086 91.041664 0.679 91.054207 0.607 92.036873 0.091 92.049438 0.646 93.044708 0.221 93.057281 0.115 93.06987 0.125 94.065224 0.132 95.049149 22.391001 95.052071 0.287 96.044395 5.845 97.053482 0.076 98.096184 0.158 102.033875 0.679 103.041679 0.162 103.054245 0.189 104.043037 0.105 104.045319 0.505 104.049446 100.0 104.052734 1.021 104.05471 0.161 104.056999 0.106 105.044731 4.407 105.057281 0.184 105.069901 0.081 106.02874 0.312 106.039963 0.094 106.052635 0.101 106.065109 0.184 107.012726 0.143 107.060371 0.165 108.044395 0.743 110.060005 0.088 114.033798 0.154 115.054298 0.154 116.036934 2.871 116.049477 0.109 117.044731 0.133 117.05735 0.073 117.069878 0.138 118.039978 0.548 118.052544 0.19 118.065117 0.323 119.060379 0.746 119.072968 0.169 120.044479 0.109 120.055603 0.21 120.080772 0.245 121.039703 0.15 121.052162 0.078 121.076065 0.17 122.060081 0.092 123.091461 0.214 124.039322 0.077 129.044754 0.111 130.040054 0.158 130.052597 0.193 130.06517 0.081 131.051285 0.09 131.054581 0.437 131.057541 0.066 131.06041 61.839001 131.062592 0.154 131.06543 0.483 131.067825 0.213 132.068222 0.465 133.076019 0.288 134.060059 0.094 134.096359 0.147 135.055222 0.408 136.009079 0.063 136.050568 0.64 144.055664 0.214 144.08078 0.157 145.076019 0.169 146.083908 0.103 147.055252 0.613 147.091614 0.855 148.050537 1.01 148.063065 0.081 148.086853 0.083 149.064011 0.067 149.071014 12.171 149.683731 0.068 149.69075 0.111 149.703354 0.242 149.706497 0.097 149.710907 0.479 149.713806 0.217 149.716324 0.564 149.720718 0.207 149.725067 0.358 149.727951 0.154 149.732361 0.092 149.744614 0.1 152.070557 0.169 156.068222 0.084 159.038467 0.06 159.043243 0.091 159.045349 0.169 159.047638 0.542 159.052536 0.098 159.055344 78.742996 159.060181 0.111 159.0634 0.462 159.066498 24.254999 159.070602 0.065 159.074188 0.088 159.076447 0.081 159.086823 0.284 159.09166 0.131 160.063522 0.211 161.016876 0.091 161.071014 0.7 161.107346 0.162 162.066254 0.699 162.091324 0.338 162.102737 0.082 163.086716 0.244 171.091782 0.178 173.518738 0.669 173.521515 0.166 173.523712 0.221 173.526474 0.204 173.536469 0.157 174.066315 0.493 174.079071 0.062 175.074188 0.326 175.08699 0.24 177.011856 0.069 185.071121 0.1 187.087051 0.221 188.082001 0.103 189.065948 0.358 189.102356 2.203 189.138641 0.446 190.061356 0.15 190.092316 0.081 190.09758 9.016 190.13385 0.064 204.022812 0.262 204.113449 0.12 214.097656 0.114 218.001999 0.101 219.009842 0.155 230.001984 0.079 231.009918 0.201 231.149506 0.185 232.017807 0.201 232.108398 2.464 232.144669 1.767 233.025574 0.082 276.044312 0.464 277.051422 0.088 291.067657 0.775 364.177094 2.242 406.173218 0.463 406.223816 12.316 END IONS BEGIN IONS TITLE=CCMSLIB00010140678 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140678 SCANS=10954 45.134476 0.516 45.136982 0.7 81.044464 0.686 98.096184 0.46 119.06041 0.437 123.091461 0.621 131.06041 0.942 133.075928 0.701 135.055054 1.187 147.055115 1.089 147.091507 1.815 149.070908 3.905 152.070465 0.48 159.055252 100.0 159.086823 0.825 161.070984 2.034 161.10733 0.472 171.091553 0.459 173.518738 1.944 173.52121 0.481 173.526657 0.593 173.536469 0.456 175.087143 0.699 187.087143 0.643 189.102478 0.935 190.097687 3.271 204.0233 0.492 232.108612 2.627 232.144745 1.014 276.044647 1.349 291.067657 2.253 364.177094 6.519 406.173218 1.347 406.223816 35.808998 END IONS BEGIN IONS TITLE=CCMSLIB00010140679 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140679 SCANS=10955 81.044464 0.686 98.096184 0.46 119.06041 0.437 131.06041 0.942 133.075928 0.701 135.055084 1.187 147.055115 1.089 147.091476 1.815 149.070908 3.905 159.055206 100.0 159.087021 0.825 161.070984 2.034 161.10733 0.472 171.091553 0.459 173.518738 1.944 173.536469 0.456 175.087143 0.699 187.087143 0.643 189.102448 0.935 190.097687 3.271 204.0233 0.492 232.108582 0.518 276.044922 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010140680 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140680 SCANS=10956 45.134476 1.442 45.136982 1.954 159.054932 7.998 173.526657 1.655 291.066803 2.407 364.176514 6.387 406.173218 3.761 406.223785 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140681 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140681 SCANS=10957 123.091461 0.657 135.055008 0.655 147.091568 0.476 152.070465 0.508 159.055313 100.0 159.086578 0.641 161.070969 0.733 173.52121 0.509 189.102524 0.737 190.097672 1.998 232.108612 2.777 232.144745 1.072 276.044434 1.426 291.067993 2.381 364.177307 6.891 406.224426 1.655 END IONS BEGIN IONS TITLE=CCMSLIB00010140682 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140682 SCANS=10958 81.044464 0.686 98.096184 0.46 119.06041 0.437 131.060425 0.942 133.075928 0.701 135.055069 1.187 147.05513 1.089 147.091507 1.815 149.070862 3.905 159.055206 100.0 159.08699 0.825 161.070969 2.034 161.10733 0.472 171.091553 0.459 173.518738 1.944 173.536469 0.456 175.087036 0.699 187.087143 0.643 189.102463 0.935 190.097595 3.271 204.0233 0.492 232.108582 0.518 276.044922 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010140683 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140683 SCANS=10959 45.134476 1.442 45.136982 1.954 159.054794 7.998 291.066803 2.407 364.176605 6.387 406.173218 3.761 406.223694 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140684 PEPMASS=406.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1301214-47-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1 INCHI=InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26) INCHIAUX=BDXXSFOJPYSYOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140684 SCANS=10960 123.091461 0.657 135.055008 0.655 147.091568 0.476 152.070465 0.508 159.055283 100.0 159.086578 0.641 161.070969 0.733 189.10228 0.737 190.097443 1.998 232.10849 2.777 232.14447 1.072 276.04425 1.426 291.067871 2.381 364.17688 6.891 406.22406 1.655 END IONS BEGIN IONS TITLE=CCMSLIB00010140685 PEPMASS=557.755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acetrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) INCHIAUX=GNOGSFBXBWBTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140685 SCANS=10961 91.041641 16.658001 133.052185 100.0 149.715622 35.299999 149.717941 15.313 173.522263 28.000999 173.5271 22.955 173.531418 14.82 303.947327 36.777 END IONS BEGIN IONS TITLE=CCMSLIB00010140686 PEPMASS=557.755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Acetrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) INCHIAUX=GNOGSFBXBWBTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140686 SCANS=10962 133.052155 100.0 173.527847 51.638 173.531418 33.337002 303.94754 82.731003 END IONS BEGIN IONS TITLE=CCMSLIB00010140693 PEPMASS=807.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ioversol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33) INCHIAUX=AMDBBAQNWSUWGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140693 SCANS=10969 149.718918 23.330999 173.513855 25.490999 173.517975 52.584 173.521378 70.894997 173.532089 47.015999 192.029221 100.0 234.04068 22.608999 307.093994 38.862999 317.92688 69.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010140694 PEPMASS=807.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ioversol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33) INCHIAUX=AMDBBAQNWSUWGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140694 SCANS=10970 149.718918 23.330999 173.517975 52.584 192.029221 100.0 234.04068 22.608999 317.92688 69.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010140697 PEPMASS=807.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ioversol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33) INCHIAUX=AMDBBAQNWSUWGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140697 SCANS=10973 149.718918 23.330999 192.029221 100.0 234.04068 22.608999 317.92688 69.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010140699 PEPMASS=1550.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodixanol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62) INCHIAUX=NBQNWMBBSKPBAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140699 SCANS=10975 149.718414 16.334999 173.512833 26.636 173.515564 47.808998 173.524597 100.0 173.528809 50.305 173.531586 64.398003 173.534821 38.224998 END IONS BEGIN IONS TITLE=CCMSLIB00010140701 PEPMASS=1550.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodixanol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62) INCHIAUX=NBQNWMBBSKPBAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140701 SCANS=10977 173.515564 47.808998 173.524597 100.0 173.534821 38.224998 END IONS BEGIN IONS TITLE=CCMSLIB00010140702 PEPMASS=1550.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iodixanol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62) INCHIAUX=NBQNWMBBSKPBAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140702 SCANS=10978 173.512833 41.362 173.52948 65.130997 173.531586 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140703 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140703 SCANS=10979 40.018269 0.342 41.02264 0.127 41.026043 5.12 42.033909 0.368 43.029152 4.04 43.041718 0.111 44.01313 0.133 44.036934 2.505 44.049519 0.221 45.044735 0.213 46.994972 0.132 48.281567 0.152 48.284435 0.143 50.015129 0.038 51.022987 1.191 52.018242 0.141 52.53215 0.217 52.535313 0.199 53.03862 0.231 54.033878 1.379 55.054256 0.165 56.036945 0.195 56.049496 2.732 57.05732 0.106 58.028664 0.113 60.055618 0.31 61.010807 0.084 62.018494 0.272 65.038589 0.093 66.021263 0.418 66.033844 0.071 67.029068 11.899 67.031158 0.1 67.054192 0.15 68.024323 0.168 68.036873 4.328 68.040916 0.09 68.049469 1.126 69.044701 1.98 69.069847 0.196 70.039978 0.076 70.065117 0.176 71.047752 1.98 72.031708 0.097 76.018188 0.128 77.026016 0.079 78.033829 2.01 79.021217 0.294 79.02906 0.456 80.036942 0.046 80.049454 0.345 81.044724 6.361 81.047089 0.111 81.053322 0.108 81.057281 0.048 82.052589 0.088 82.06514 0.12 83.047775 8.693 83.053116 0.126 83.059502 0.122 83.073006 0.351 84.055588 0.507 84.073997 0.095 84.08075 45.617001 84.083092 0.054 84.086281 0.864 84.089844 0.686 84.092384 0.418 84.095924 0.205 84.099525 0.112 85.050835 0.86 86.034866 0.081 86.058846 0.334 86.096497 0.562 90.033836 0.09 92.024338 0.112 92.049507 0.043 93.032219 0.123 93.044754 0.192 94.040031 0.138 95.060394 1.773 96.044395 0.482 96.055717 0.037 97.063576 0.133 97.076118 0.114 98.058731 0.972 98.071259 0.044 98.09655 0.083 100.026924 0.09 100.050659 0.291 103.029099 0.102 104.036858 0.103 105.044762 1.94 106.039986 0.59 106.052567 0.109 106.065254 0.038 107.047798 0.227 107.060379 0.366 108.055634 7.052 108.059967 0.065 109.050926 1.136 109.075974 0.043 110.058746 36.339001 110.062172 0.092 110.066383 0.36 110.072548 0.389 110.076439 0.263 110.081604 0.147 111.066628 2.052 111.091759 0.361 113.045868 1.262 118.052612 0.056 119.047836 0.036 119.060509 0.276 120.055679 2.026 121.03965 0.166 121.050919 0.112 121.063416 0.097 122.071335 7.079 122.073479 0.042 123.055244 0.07 123.066628 1.486 123.079094 0.043 124.074493 3.624 125.046349 0.178 125.069756 5.248 125.107483 0.073 126.053787 1.037 126.077003 0.093 130.040253 0.077 132.055679 0.081 132.065887 0.125 133.050888 0.653 133.076065 0.129 134.071381 0.046 135.066849 0.097 136.061905 0.192 136.086929 0.187 137.075989 0.08 137.082321 19.437 137.08461 0.223 137.087677 0.122 137.090195 0.064 137.092224 0.276 137.107407 0.15 138.066238 0.137 138.077621 3.743 138.090286 3.468 138.102264 0.099 139.085495 1.185 141.102585 0.193 142.048828 0.281 145.051025 0.257 146.058914 0.117 147.06308 0.034 147.066696 6.554 148.074463 0.179 149.069748 0.333 149.082428 1.584 149.713531 0.066 149.715927 0.123 149.718277 0.053 150.063522 0.08 150.070312 0.077 150.073914 0.036 150.077591 14.263 150.084549 0.087 150.090225 2.001 150.102264 0.186 151.085495 3.928 151.098145 0.979 152.093399 1.733 152.107468 0.079 161.082703 0.242 162.077774 2.244 162.951797 0.117 163.085693 0.591 164.051346 0.173 164.060944 0.49 164.067459 0.41 164.07811 0.063 164.082794 0.089 164.085556 0.321 164.093353 79.175003 164.101151 0.198 164.103928 0.11 164.106003 0.116 164.118912 0.364 164.125992 0.596 164.135178 0.22 164.144257 0.142 165.076645 0.105 165.101303 1.942 165.114075 0.124 166.121841 0.735 168.113647 0.657 173.521729 0.035 173.524155 0.072 175.098511 0.516 176.106308 1.437 177.114059 0.276 178.109268 4.617 181.108932 0.627 181.132446 0.187 192.124817 8.234 192.13475 0.034 192.962463 0.116 193.090591 0.514 193.099457 0.216 193.108643 0.272 193.111069 0.132 193.116562 1.103 193.132751 74.722 193.174652 0.427 193.198029 0.108 210.074661 0.221 210.088699 0.662 210.098404 0.642 210.135651 100.0 210.172302 0.418 210.183014 0.643 210.196426 0.25 210.209457 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010140704 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140704 SCANS=10980 41.022045 0.127 41.025734 0.929 42.033852 0.209 43.029125 2.354 44.013088 0.133 44.03693 2.505 44.049477 0.166 45.044724 0.213 46.994972 0.132 48.281567 0.152 48.284435 0.143 52.53215 0.217 52.535313 0.199 55.05426 0.165 56.036926 0.108 56.049458 2.732 58.028664 0.113 60.055592 0.31 61.010807 0.084 62.018494 0.272 66.02124 0.11 67.029076 1.633 67.054192 0.15 68.036842 4.328 68.040916 0.09 68.049347 0.163 69.044655 1.693 69.069847 0.196 70.039978 0.076 70.065117 0.176 71.047745 1.98 72.031708 0.097 78.034126 0.12 79.021217 0.294 80.04937 0.109 81.044685 6.361 81.053322 0.108 82.05262 0.088 82.065163 0.12 83.04776 8.693 83.053116 0.126 83.059502 0.122 83.073006 0.351 84.055557 0.507 84.073997 0.095 84.080742 45.617001 84.086281 0.864 84.089844 0.686 84.092384 0.418 84.095924 0.205 84.099525 0.112 85.050827 0.86 86.034866 0.081 86.058846 0.334 86.096497 0.562 93.03228 0.123 94.040115 0.138 95.060432 1.01 97.063576 0.133 97.076134 0.114 98.058739 0.972 98.09655 0.083 100.026924 0.09 100.050659 0.291 105.044807 1.211 108.055695 1.128 109.050941 1.079 110.058754 36.339001 110.066383 0.36 110.072548 0.389 110.076439 0.263 110.081604 0.147 111.066658 2.052 111.091759 0.361 113.045876 1.262 119.060516 0.276 120.055748 1.122 121.050903 0.099 122.071396 7.079 123.06665 1.486 124.074501 3.624 125.046349 0.178 125.069771 5.248 125.107483 0.073 126.053787 1.037 126.076759 0.093 130.040527 0.077 132.065887 0.125 133.050735 0.087 135.066849 0.097 136.06192 0.192 136.086914 0.187 137.082413 19.437 137.092224 0.276 137.107407 0.15 138.077667 3.743 138.090302 3.468 138.102264 0.099 139.08551 1.185 141.102585 0.193 142.048828 0.281 145.051208 0.113 146.059265 0.082 147.066818 6.554 148.074509 0.179 149.06987 0.333 149.082581 1.582 150.063522 0.08 150.077682 14.263 150.090286 2.001 150.10112 0.104 151.085526 3.928 151.098343 0.979 152.09343 1.733 152.107468 0.079 161.082703 0.242 162.077896 2.244 162.951797 0.117 163.085815 0.591 164.051346 0.173 164.060944 0.49 164.067459 0.41 164.09343 79.175003 164.118912 0.364 164.125992 0.596 164.135178 0.22 164.144257 0.142 165.076645 0.105 165.101349 1.942 165.114349 0.124 166.121887 0.735 168.113647 0.657 175.098526 0.516 176.106354 1.437 177.114059 0.276 178.109299 4.617 181.108932 0.627 181.132446 0.187 192.125031 8.234 192.962463 0.116 193.090591 0.514 193.099457 0.216 193.111069 0.132 193.116562 1.103 193.132751 74.722 193.174652 0.427 193.198029 0.108 210.074661 0.221 210.088699 0.662 210.098404 0.642 210.135651 100.0 210.172302 0.418 210.183014 0.643 210.196426 0.25 210.209457 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010140705 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140705 SCANS=10981 84.080605 30.983 110.058685 29.231001 125.069496 9.859 137.082138 36.352001 150.077438 17.49 151.085556 12.178 164.093155 68.014 193.132462 100.0 210.135406 40.709999 END IONS BEGIN IONS TITLE=CCMSLIB00010140706 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140706 SCANS=10982 41.022034 0.152 41.026039 1.594 42.033852 0.359 43.029114 4.04 44.013088 0.228 44.036919 3.107 44.049477 0.285 45.044712 0.365 46.99501 0.227 55.05426 0.283 56.036926 0.186 56.049458 4.688 58.028671 0.193 60.055592 0.532 61.010719 0.132 62.018459 0.306 66.02124 0.19 67.02903 2.803 67.054192 0.258 68.036835 7.425 68.040916 0.154 68.049347 0.279 69.044655 2.905 69.069862 0.336 70.039978 0.13 70.065117 0.302 71.047745 2.415 72.031708 0.167 78.034126 0.207 79.021225 0.316 80.04937 0.186 81.044685 10.914 81.053322 0.185 82.05262 0.151 82.065163 0.207 83.04776 14.916 83.053116 0.216 83.059502 0.21 83.072929 0.346 84.055603 0.871 84.080734 78.269997 84.086243 1.483 84.089874 1.178 84.092346 0.708 84.096024 0.351 85.05085 1.342 86.05883 0.39 86.096344 0.238 93.03228 0.211 94.040115 0.237 95.060402 1.733 97.063576 0.228 97.076134 0.196 98.058731 1.667 98.096527 0.135 100.05072 0.136 105.044792 2.078 108.055695 1.935 109.050949 1.851 110.058746 62.349998 110.066353 0.618 110.072571 0.668 110.07653 0.452 110.081779 0.253 111.066605 2.48 111.091736 0.507 113.045868 1.621 119.060516 0.474 120.055733 1.926 121.050903 0.169 122.071396 12.147 123.06665 2.549 124.074486 4.211 125.069717 4.269 126.053802 1.322 126.076759 0.16 130.040527 0.131 133.050735 0.149 135.066849 0.167 136.061951 0.33 136.086914 0.322 137.082397 26.257 137.092178 0.382 137.10759 0.207 138.077621 6.423 138.090256 4.241 139.08548 1.464 141.102661 0.184 142.048691 0.349 145.051208 0.194 146.059265 0.14 147.066803 11.245 148.074539 0.307 149.06987 0.572 149.082581 2.715 150.077698 19.403999 150.089783 1.094 150.10112 0.179 151.085434 1.238 151.098312 1.305 152.09343 2.264 161.082611 0.415 162.077881 3.85 163.08577 1.015 164.060944 0.649 164.067459 0.497 164.093445 100.0 164.119186 0.534 164.125977 0.734 164.135178 0.293 165.101044 0.425 165.114761 0.155 175.098572 0.833 176.107178 0.14 177.114304 0.136 178.109314 5.42 192.125061 3.604 193.132889 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010140707 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140707 SCANS=10983 43.029366 0.122 44.037056 0.324 48.281567 0.152 48.284435 0.143 52.53215 0.217 52.535313 0.199 62.018585 0.272 71.047859 0.243 79.021309 0.294 83.073433 0.081 84.080925 4.297 85.050812 0.122 86.096581 0.562 100.050705 0.291 110.059059 3.18 111.066788 1.094 111.092133 0.114 113.045868 0.153 124.074615 1.509 125.046318 0.178 125.069878 3.177 125.107483 0.073 126.053757 0.109 132.065887 0.125 137.08252 10.518 138.078384 0.182 138.090439 1.523 139.08609 0.091 141.102463 0.16 150.063522 0.08 150.077759 2.681 150.09053 1.035 151.085632 2.142 151.098328 0.5 152.093445 0.266 162.951797 0.117 164.093582 10.075 165.101456 1.661 165.114304 0.124 166.121902 0.735 168.113708 0.657 176.106354 1.437 177.114044 0.276 178.109314 0.843 181.108948 0.627 181.13237 0.187 192.125015 8.234 192.962463 0.116 193.090591 0.514 193.099457 0.216 193.116699 1.103 193.132751 74.722 193.174652 0.427 193.198029 0.108 210.074661 0.221 210.088699 0.662 210.098404 0.642 210.135651 100.0 210.172302 0.418 210.183014 0.643 210.196426 0.25 210.209457 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010140708 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140708 SCANS=10984 41.022057 0.16 41.024242 0.241 41.02615 0.181 43.029121 2.127 44.036922 3.164 45.044754 0.108 46.994911 0.099 56.049461 0.642 58.028656 0.109 61.010887 0.107 62.018414 0.317 67.029526 0.204 68.036888 0.793 69.044655 0.23 69.069832 0.164 71.047737 2.5 79.021103 0.322 81.044708 1.213 83.047752 2.14 83.072945 0.444 84.055336 0.145 84.073997 0.12 84.080734 53.882 84.086327 1.011 84.089806 0.741 84.092415 0.528 84.095802 0.197 84.099525 0.141 85.050812 1.087 86.034866 0.103 86.058853 0.421 86.09639 0.308 95.060783 0.109 98.058754 0.327 98.096565 0.105 100.026924 0.113 100.050575 0.247 105.044952 0.187 108.055687 0.144 109.050903 0.149 110.058739 38.814999 110.066429 0.361 110.072525 0.387 110.076332 0.3 110.081268 0.095 111.06662 2.591 111.091667 0.456 113.045876 1.594 120.055885 0.178 122.071373 1.399 123.066643 0.483 124.074471 4.577 125.046387 0.206 125.06974 6.628 126.05378 1.31 136.061829 0.094 137.082382 24.549999 137.092255 0.348 137.107254 0.19 138.077682 2.636 138.090286 4.38 138.102264 0.125 139.085495 1.497 141.102646 0.243 142.048935 0.355 147.066818 1.596 148.074478 0.188 149.082596 0.984 150.077652 18.014 150.090317 2.528 151.085495 4.961 151.098358 1.237 152.093414 2.189 152.107468 0.099 161.082855 0.174 162.077927 0.658 163.086044 0.126 164.051346 0.219 164.060944 0.619 164.067459 0.518 164.093414 100.0 164.118683 0.459 164.125992 0.752 164.135178 0.278 164.144257 0.179 165.076645 0.132 165.101288 2.452 165.114075 0.157 166.121826 0.377 168.11348 0.272 175.09848 0.652 176.106293 1.053 177.114014 0.307 178.109299 5.831 181.108917 0.278 181.132599 0.101 192.125031 4.126 193.111069 0.167 193.115341 0.157 193.132889 10.947 210.135864 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010140709 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140709 SCANS=10985 41.022034 0.152 41.024307 0.234 41.026039 1.594 42.033852 0.359 43.029114 4.04 44.013088 0.228 44.036919 3.107 44.049477 0.285 45.044712 0.365 46.99501 0.227 55.05426 0.283 56.036926 0.186 56.049458 4.688 58.028671 0.193 60.055592 0.532 61.010719 0.132 62.018459 0.306 66.02124 0.19 67.02903 2.803 67.054192 0.258 68.036842 7.425 68.040916 0.154 68.049347 0.279 69.044655 2.905 69.069862 0.336 70.039978 0.13 70.065117 0.302 71.047745 2.415 72.031708 0.167 78.034126 0.207 79.021225 0.316 80.04937 0.186 81.044685 10.914 81.053322 0.185 82.05262 0.151 82.065163 0.207 83.04776 14.916 83.053116 0.216 83.059502 0.21 83.072929 0.346 84.055603 0.871 84.080734 78.269997 84.086243 1.483 84.089874 1.178 84.092346 0.708 84.096024 0.351 85.05085 1.342 86.05883 0.39 86.096344 0.238 93.03228 0.211 94.040115 0.237 95.060402 1.733 97.063576 0.228 97.076134 0.196 98.058731 1.667 98.096527 0.135 100.05072 0.136 105.044792 2.078 108.055695 1.935 109.050949 1.851 110.058746 62.349998 110.066353 0.618 110.072571 0.668 110.07653 0.452 110.081779 0.253 111.066605 2.48 111.091736 0.507 113.045868 1.621 119.060516 0.474 120.055733 1.926 121.050903 0.169 122.071396 12.147 123.06665 2.549 124.074486 4.211 125.069717 4.269 126.053802 1.322 126.076759 0.16 130.040527 0.131 133.050735 0.149 135.066849 0.167 136.061951 0.33 136.086914 0.322 137.082397 26.257 137.092178 0.382 137.10759 0.207 138.077621 6.423 138.090256 4.241 139.08548 1.464 141.102661 0.184 142.048691 0.349 145.051208 0.194 146.059265 0.14 147.066818 11.245 148.074539 0.307 149.06987 0.572 149.082581 2.715 150.077698 19.403999 150.089783 1.094 150.10112 0.179 151.085434 1.238 151.098312 1.305 152.09343 2.264 161.082611 0.415 162.077881 3.85 163.08577 1.015 164.060944 0.649 164.067459 0.497 164.093445 100.0 164.119186 0.534 164.125977 0.734 164.135178 0.293 165.101044 0.425 165.114761 0.155 175.098572 0.833 176.107178 0.14 177.114304 0.136 178.109314 5.42 192.125061 3.604 193.132889 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010140710 PEPMASS=210.135 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=MCE-DRUG NAME=minoxidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1[n+]([O-])c(N)nc(N2CCCCC2)c1 INCHI=InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) INCHIAUX=ZFMITUMMTDLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140710 SCANS=10986 43.029366 0.122 44.037056 0.324 48.281567 0.152 48.284435 0.143 52.53215 0.217 52.535313 0.199 62.018585 0.272 71.047859 0.243 79.021309 0.294 83.073433 0.081 84.080925 4.297 85.050812 0.122 86.096581 0.562 100.050705 0.291 110.059059 3.18 111.066788 1.094 111.092133 0.114 113.045868 0.153 124.074615 1.509 125.046318 0.178 125.069878 3.177 125.107483 0.073 126.053757 0.109 132.065887 0.125 137.08252 10.518 138.078384 0.182 138.090439 1.523 139.08609 0.091 141.102463 0.16 150.063522 0.08 150.077759 2.681 150.09053 1.035 151.085632 2.142 151.098328 0.5 152.093445 0.266 162.951797 0.117 164.093582 10.075 165.101456 1.661 165.114304 0.124 166.121902 0.735 168.113708 0.657 176.106354 1.437 177.114044 0.276 178.109314 0.843 181.108948 0.627 181.13237 0.187 192.125015 8.234 192.962463 0.116 193.090591 0.514 193.099457 0.216 193.116699 1.103 193.132751 74.722 193.174652 0.427 193.198029 0.108 210.074661 0.221 210.088699 0.662 210.098404 0.642 210.135651 100.0 210.172302 0.418 210.183014 0.643 210.196426 0.25 210.209457 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010140711 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140711 SCANS=10987 41.038639 0.26 46.995045 0.298 51.022976 2.59 53.038628 0.896 54.033886 0.198 56.049435 0.418 57.934818 0.141 58.932667 4.331 59.940487 5.202 61.010654 2.382 62.018456 0.48 63.022907 0.229 63.997742 2.728 65.038612 4.017 66.046471 0.1 67.041664 0.738 67.054237 0.322 73.956093 0.497 74.927567 0.125 75.935364 0.832 76.943222 0.232 77.038589 6.794 78.033844 0.886 79.021187 19.408001 79.023262 0.277 79.025909 0.272 79.054237 5.94 80.049477 0.628 82.052582 0.098 84.044296 3.442 88.018242 0.107 89.03862 0.268 91.041672 0.147 91.05426 0.25 91.912567 0.15 92.0495 5.358 93.057358 0.68 94.06514 4.356 95.049156 6.966 96.044395 1.571 102.904671 0.134 103.91256 0.819 104.049492 8.332 104.920395 0.593 105.0336 0.111 105.044754 1.655 105.057289 0.262 105.928185 1.899 106.06086 0.27 106.065125 54.181999 106.068962 0.55 106.071892 0.209 110.060036 1.332 114.033852 0.145 115.054291 0.234 116.049469 0.126 117.057274 0.183 119.060432 0.903 120.044388 6.32 120.047134 0.11 121.076065 1.263 121.923119 0.143 122.930977 0.288 122.94059 0.215 123.938728 2.364 130.040085 0.111 131.060394 16.466 131.062653 0.259 131.066193 0.147 132.044388 0.729 132.068237 1.636 132.080795 0.9 133.052307 0.346 134.059906 0.225 135.938843 0.324 137.954483 24.285999 137.960648 0.168 139.933762 0.239 141.949265 0.416 142.065033 0.349 144.068329 0.104 144.080826 0.735 147.055283 1.449 148.06308 0.297 149.070999 100.0 149.073761 1.218 149.076447 0.607 149.080154 0.311 149.084 0.116 149.098984 0.383 149.701172 0.095 149.709686 0.188 149.714035 0.212 149.716324 0.414 149.724655 0.172 149.733002 0.107 152.951584 0.26 153.949478 0.366 153.954865 0.135 154.95723 0.223 155.965012 5.721 158.083817 0.339 159.091705 3.788 160.075745 0.122 161.070831 0.268 169.07605 0.573 169.944427 0.305 170.060181 0.402 173.521072 0.219 173.524139 0.234 173.530212 0.199 178.981445 0.261 181.925262 0.214 181.944641 10.637 187.086716 10.838 187.955048 0.586 199.955139 10.262 213.954941 0.437 215.082153 2.349 215.96904 2.086 217.96608 0.487 222.971085 0.384 232.108475 1.259 259.958618 0.79 260.103546 8.281 260.135742 0.211 END IONS BEGIN IONS TITLE=CCMSLIB00010140712 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140712 SCANS=10988 41.038639 0.498 56.049435 0.801 58.93269 0.521 59.940434 2.23 61.010628 4.565 62.01836 0.408 63.997643 0.916 75.935287 0.706 79.021133 29.766001 79.025909 0.522 79.054268 0.4 84.044296 6.595 91.05426 0.479 92.049332 0.697 94.064934 0.695 103.912628 0.429 104.049416 2.134 105.928055 1.113 106.065002 24.868999 106.071892 0.4 110.059814 0.521 119.060394 0.765 120.044289 3.531 122.931 0.551 122.94059 0.412 123.938644 4.53 131.060226 4.007 132.044327 1.397 132.068115 1.122 132.08075 1.725 133.052307 0.662 134.059906 0.431 137.954468 8.971 141.949265 0.796 142.064972 0.669 144.080841 1.408 147.055237 2.776 149.071014 100.0 149.098984 0.734 153.949554 0.701 154.95726 0.427 155.964966 10.962 158.083755 0.649 159.09166 7.258 161.070831 0.514 169.076019 1.098 169.944382 0.585 170.060165 0.771 173.521072 0.42 173.530212 0.382 178.981445 0.5 181.925262 0.41 181.944702 20.381001 187.08667 20.768 187.955048 1.122 199.955154 19.664 213.954941 0.838 215.082153 4.501 215.96904 3.997 217.96608 0.932 222.971085 0.735 232.108475 2.412 259.958618 1.515 260.103546 15.869 260.135742 0.404 END IONS BEGIN IONS TITLE=CCMSLIB00010140713 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140713 SCANS=10989 41.038639 1.423 56.049435 2.289 58.93269 1.487 59.940434 6.371 61.010628 13.04 62.01836 1.164 63.997643 2.616 75.935287 2.016 79.021126 85.026001 79.025909 1.49 79.054268 1.143 84.044312 18.839001 91.05426 1.369 92.049332 1.991 94.064934 1.985 103.912628 1.225 104.049416 6.094 105.928055 3.179 106.065002 71.039001 106.071892 1.143 110.059814 1.489 119.060394 2.185 120.044289 10.087 122.931 1.575 122.94059 1.175 123.938644 12.94 131.060226 11.446 132.044327 3.991 132.068115 3.205 132.08075 4.926 133.052307 1.892 134.059906 1.232 137.954346 23.436001 141.949265 2.275 142.064972 1.91 144.080841 4.021 147.055237 7.931 149.070892 100.0 153.949554 2.002 154.95726 1.221 155.964767 8.0 158.083755 1.853 159.09166 20.733 161.070831 1.469 169.076019 3.136 169.943985 1.28 170.060165 2.203 187.086578 59.325001 END IONS BEGIN IONS TITLE=CCMSLIB00010140714 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140714 SCANS=10990 79.021286 1.78 84.044411 0.78 137.954681 8.683 149.071167 100.0 149.09935 0.793 155.965317 3.102 169.944412 0.654 173.521072 0.47 181.925262 0.458 181.944717 22.804001 187.087006 4.498 199.955276 15.078 213.955353 0.937 215.082184 5.036 215.96907 4.472 232.108688 2.699 259.958618 1.695 260.103546 17.754999 260.135742 0.452 END IONS BEGIN IONS TITLE=CCMSLIB00010140715 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140715 SCANS=10991 79.021042 1.576 84.044205 1.635 137.954391 8.971 149.070923 100.0 149.098633 0.734 155.964935 10.962 169.944641 0.575 173.530212 0.382 178.981445 0.5 181.944611 4.026 187.086746 8.108 187.955048 1.122 199.955078 19.664 213.954315 0.543 215.082123 4.287 215.968979 1.644 217.96608 0.932 222.971085 0.735 232.108063 1.269 260.103485 5.462 END IONS BEGIN IONS TITLE=CCMSLIB00010140716 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140716 SCANS=10992 40.018276 2.673 41.038685 0.26 42.033916 4.14 43.017906 0.251 43.02916 3.215 44.013176 3.023 50.015167 0.86 51.02298 36.768002 53.038631 2.139 55.01796 0.17 55.934441 0.736 61.01067 2.033 61.039669 2.426 62.018333 0.353 65.038589 0.537 67.029083 1.25 67.054268 0.45 68.009468 0.177 68.013084 86.915001 68.015221 0.818 69.008362 1.256 69.992355 0.411 72.937134 2.627 77.038574 29.115 77.040779 0.557 78.046394 0.386 79.05423 22.861 79.056335 0.414 81.950035 0.257 85.039619 34.214001 85.041992 0.561 85.045677 0.446 87.906479 0.962 90.947762 0.416 95.049164 27.819 95.052086 0.406 99.960655 0.23 100.914322 0.207 102.046455 0.717 103.054245 16.065001 105.044762 4.749 105.069862 100.0 105.073654 0.901 105.077209 0.561 105.917076 0.684 111.018921 1.786 118.924927 1.645 128.042755 0.175 128.045425 65.301003 128.047653 0.743 128.049469 0.767 128.052734 0.194 133.948349 1.787 149.713928 0.192 149.716049 0.813 149.718307 0.208 151.958908 0.634 154.061111 0.226 170.092484 2.286 173.524902 0.454 173.527039 0.344 195.948853 1.159 195.992508 0.592 209.965424 0.25 232.101196 0.21 232.108353 26.158001 274.155823 6.725 END IONS BEGIN IONS TITLE=CCMSLIB00010140717 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140717 SCANS=10993 61.010509 1.667 62.018333 1.097 68.012894 9.088 72.936897 1.224 79.054016 6.567 85.039444 35.009998 85.045677 1.386 90.947762 1.291 95.048935 2.182 103.054146 5.488 105.069672 100.0 105.077209 1.744 111.018837 2.418 118.924881 1.188 128.045227 85.603996 133.948029 1.765 151.958832 1.971 170.092392 7.101 173.523819 1.409 173.527039 1.068 195.948853 3.6 195.992508 1.84 209.965424 0.775 232.108429 41.360001 274.155823 20.893 END IONS BEGIN IONS TITLE=CCMSLIB00010140718 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140718 SCANS=10994 61.010509 1.667 68.012894 9.088 72.936897 1.224 79.054016 6.567 85.039459 35.009998 85.045677 1.386 90.947762 1.291 95.048935 2.182 103.054146 5.488 105.069748 100.0 105.077209 1.744 111.018837 2.418 118.924881 1.188 128.045364 27.629 173.527039 1.068 END IONS BEGIN IONS TITLE=CCMSLIB00010140719 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140719 SCANS=10995 62.018333 1.282 85.039223 2.858 105.06958 67.257004 128.045212 100.0 133.948029 1.932 151.958801 2.302 170.09259 3.791 232.108398 28.371 274.155762 3.28 END IONS BEGIN IONS TITLE=CCMSLIB00010140720 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140720 SCANS=10996 105.069542 36.523998 128.045135 77.815002 133.948013 4.267 151.958878 2.641 170.0923 17.169001 173.523819 3.407 195.948853 8.705 195.992508 4.449 209.965424 1.875 232.108444 100.0 274.155853 50.514999 END IONS BEGIN IONS TITLE=CCMSLIB00010140721 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140721 SCANS=10997 61.010509 1.667 68.012894 9.088 72.936897 1.224 79.054016 6.567 85.039459 35.009998 85.045677 1.386 90.947762 1.291 95.048935 2.182 103.054146 5.488 105.069748 100.0 105.077209 1.744 111.018837 2.418 118.924881 1.188 128.045364 27.629 173.527039 1.068 END IONS BEGIN IONS TITLE=CCMSLIB00010140722 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140722 SCANS=10998 62.018333 1.282 85.039223 2.858 105.06958 67.257004 128.045212 100.0 133.948029 1.932 151.958801 2.302 170.09259 3.791 232.108444 28.371 274.155762 3.28 END IONS BEGIN IONS TITLE=CCMSLIB00010140723 PEPMASS=274.155 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=MCE-DRUG NAME=Mavacamten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 INCHIAUX=RLCLASQCAPXVLM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140723 SCANS=10999 105.069771 49.941002 128.04538 100.0 170.09288 15.351 195.949158 19.764 232.108887 89.570999 274.155975 41.763 END IONS BEGIN IONS TITLE=CCMSLIB00010140724 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140724 SCANS=11000 42.033939 0.114 44.979408 41.917 44.981644 0.673 44.983925 0.22 46.995083 0.51 54.260643 0.07 55.017853 0.478 57.069801 0.948 57.987255 0.054 58.995075 0.203 61.010628 0.328 63.022949 0.236 65.255783 0.182 65.259171 0.209 70.994957 9.727 70.997284 0.1 70.999382 0.122 71.001694 0.149 72.002861 0.483 73.008278 0.113 73.010597 25.665001 73.013039 0.174 73.015541 0.361 73.017891 0.499 73.020096 0.254 79.021187 0.124 83.012718 0.958 89.005569 0.3 90.03389 0.678 91.021049 0.131 91.054245 0.155 98.989868 0.594 102.033966 0.084 104.049576 0.169 106.086159 0.136 112.021713 0.053 116.049522 0.068 117.000633 0.084 117.044785 0.486 117.057419 0.151 118.028809 0.319 118.065178 0.538 120.04451 0.055 121.010719 0.224 122.005943 0.107 128.04953 0.163 129.057541 0.06 130.065155 0.065 132.044479 0.718 134.006088 0.06 135.026398 0.204 136.039474 0.114 137.029633 0.113 143.060562 0.082 145.03627 0.057 145.039749 17.323 145.046478 0.112 146.00592 0.111 146.023834 0.065 146.035019 0.133 146.060104 0.195 147.013901 0.054 148.021667 0.076 149.005783 0.122 149.016876 0.073 149.029572 0.067 149.697495 0.056 149.701172 0.079 149.705505 0.145 149.709412 0.181 149.713135 0.258 149.716415 0.294 149.718887 0.094 149.720963 0.221 149.724838 0.172 149.728821 0.133 149.732605 0.089 149.736267 0.06 150.000992 0.074 150.037354 0.176 155.060547 0.166 156.044357 0.135 156.068298 0.109 157.03981 0.057 160.021759 0.289 162.001038 2.838 162.037369 1.792 163.050522 0.426 171.055695 0.065 173.071167 0.122 173.52211 0.076 173.523666 0.148 173.526428 0.123 174.001205 0.326 174.024979 0.146 174.037415 0.104 175.009079 0.067 176.016724 0.057 184.063614 0.154 187.032928 0.142 188.040634 0.175 189.048386 0.995 190.03241 0.316 206.027481 0.433 215.027924 2.306 216.035645 0.224 216.994904 0.158 217.027847 0.068 217.030853 0.2 217.033463 0.086 217.043411 35.557999 217.053024 0.2 217.055634 0.192 217.059296 0.105 233.038635 0.229 234.022552 0.151 243.022888 1.32 260.949158 0.262 260.968201 0.649 260.981262 0.589 260.999054 0.058 261.002289 0.057 261.007324 0.115 261.012299 0.187 261.016876 0.678 261.019867 0.494 261.033173 100.0 261.04599 0.421 261.0495 0.511 261.05426 0.207 261.058411 0.091 261.063049 0.082 261.085022 0.526 261.098602 0.721 261.117004 0.258 261.135101 0.141 317.062012 0.132 317.096527 14.868 317.325653 0.455 END IONS BEGIN IONS TITLE=CCMSLIB00010140725 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140725 SCANS=11001 44.979301 19.865 44.981636 0.673 44.983925 0.22 55.017715 0.276 57.069801 0.948 61.010563 0.328 65.255783 0.182 65.260155 0.202 70.994835 7.176 70.999382 0.122 71.001694 0.149 73.010483 25.665001 73.015541 0.361 73.017891 0.499 73.020096 0.254 79.021187 0.124 83.012611 0.756 89.005516 0.3 91.021049 0.131 98.989754 0.594 106.086159 0.136 118.065033 0.141 132.044342 0.256 145.039764 12.173 146.05986 0.121 149.005829 0.122 149.712585 0.198 162.001038 2.838 162.037369 1.306 163.050735 0.251 173.07106 0.122 173.522278 0.147 173.526428 0.123 174.001266 0.326 184.063858 0.137 187.033081 0.142 189.048447 0.995 190.03244 0.316 206.027481 0.433 215.028061 2.293 216.035675 0.224 216.994904 0.158 217.043655 26.754 233.03894 0.195 234.022766 0.151 243.023041 1.14 260.949158 0.262 260.968201 0.649 260.981262 0.589 261.033264 100.0 261.085022 0.526 261.098602 0.721 261.117004 0.258 261.135101 0.141 317.062012 0.132 317.096527 14.868 317.325653 0.455 END IONS BEGIN IONS TITLE=CCMSLIB00010140726 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140726 SCANS=11002 44.979301 74.25 44.981636 2.516 44.983925 0.824 55.017715 1.033 57.069786 3.545 61.010563 1.226 70.994835 26.820999 70.999382 0.457 71.001694 0.557 73.010483 95.927002 73.015541 1.349 73.017891 1.865 73.020096 0.95 83.012611 2.825 89.005516 1.122 91.021049 0.488 98.989754 2.221 118.065033 0.528 132.044342 0.957 145.039749 45.500999 146.05986 0.452 149.005829 0.458 162.001038 10.607 162.037369 4.881 163.050735 0.94 173.07106 0.457 173.521942 0.547 173.526428 0.462 174.001266 1.217 184.063858 0.514 187.033081 0.532 189.048447 3.72 190.03244 1.183 206.027481 1.618 215.028061 8.57 216.035675 0.836 216.994904 0.592 217.043671 100.0 233.03894 0.73 234.022766 0.565 243.023102 4.261 261.03363 79.440002 END IONS BEGIN IONS TITLE=CCMSLIB00010140727 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140727 SCANS=11003 57.069847 0.305 65.255699 0.182 65.260185 0.202 73.010544 0.378 79.021126 0.124 106.086159 0.136 145.040924 0.146 217.043457 1.52 243.022461 0.108 260.948547 0.262 260.967896 0.649 260.98114 0.503 261.033142 100.0 261.084808 0.526 261.098419 0.721 261.116882 0.258 261.135101 0.141 317.096069 1.048 317.325195 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140728 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140728 SCANS=11004 65.255898 0.17 65.260117 0.225 79.021263 0.14 149.712585 0.252 173.522614 0.186 217.043747 0.181 260.950256 0.183 260.968506 0.824 260.981384 0.748 261.033356 100.0 261.085419 0.366 261.098846 0.66 261.117188 0.256 317.062012 0.167 317.096558 18.865 317.325989 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010140729 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140729 SCANS=11005 44.979301 74.25 44.981636 2.516 44.982754 1.915 44.983925 0.824 55.017715 1.033 57.069786 3.545 61.010563 1.226 70.994835 26.820999 70.999382 0.457 71.001694 0.557 73.010483 95.927002 73.015541 1.349 73.017891 1.865 73.020096 0.95 83.012611 2.825 89.005516 1.122 91.021049 0.488 98.989754 2.221 118.065033 0.528 132.044342 0.957 145.039749 45.500999 146.05986 0.452 149.005829 0.458 162.001038 10.607 162.037369 4.881 163.050735 0.94 173.07106 0.457 173.521942 0.547 174.001266 1.217 184.063858 0.514 187.033081 0.532 189.048447 3.72 190.03244 1.183 206.027481 1.618 215.028061 8.57 216.035675 0.836 216.994904 0.592 217.043671 100.0 233.03894 0.73 234.022766 0.565 243.023102 4.261 261.03363 79.440002 END IONS BEGIN IONS TITLE=CCMSLIB00010140730 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140730 SCANS=11006 57.069847 0.305 65.255699 0.182 65.260185 0.202 73.010544 0.378 79.021126 0.124 106.086159 0.136 145.040924 0.146 217.043457 1.52 243.022461 0.108 260.948547 0.262 260.967896 0.649 260.98114 0.503 261.033142 100.0 261.084808 0.526 261.098419 0.721 261.116882 0.258 261.135101 0.141 317.096069 1.048 317.325195 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140731 PEPMASS=317.095 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=MCE-DRUG NAME=Febuxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1 INCHI=InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) INCHIAUX=BQSJTQLCZDPROO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140731 SCANS=11007 65.255898 0.17 65.260117 0.225 79.021263 0.14 149.712585 0.252 173.523438 0.186 217.043747 0.181 260.950256 0.183 260.968506 0.824 260.981384 0.748 261.033356 100.0 261.085419 0.366 261.098846 0.66 261.117188 0.256 317.062012 0.167 317.096558 18.865 317.325989 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010140737 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140737 SCANS=11013 41.026127 0.466 41.038654 0.304 43.029144 0.056 50.015148 0.282 51.02298 1.015 52.01825 0.087 53.002281 0.045 53.026039 0.265 54.010017 0.049 54.033985 0.073 55.029125 0.073 62.015064 0.15 63.022923 1.008 65.026009 0.115 65.038574 10.056 65.040604 0.097 67.04171 0.046 70.039963 0.092 71.023033 0.107 71.027283 0.112 76.030746 1.741 76.039192 3.334 77.025986 0.351 82.039948 0.087 89.039131 0.06 90.033836 0.076 90.046761 0.1 91.040863 0.503 91.043533 0.355 91.048019 0.063 91.050888 0.235 91.054237 100.0 91.056931 0.437 91.059341 1.762 91.064507 0.748 91.067719 0.782 91.071564 0.323 91.078712 0.067 92.036926 0.791 93.020889 0.12 94.040031 0.086 98.034973 0.177 100.050598 0.377 102.033829 0.199 104.036858 0.238 107.04776 0.078 110.034966 2.055 113.038635 0.048 115.054253 0.218 118.039871 0.051 119.047913 5.432 120.031921 1.072 128.06218 0.521 129.069992 1.157 131.047852 4.102 135.04306 0.06 138.029938 0.916 138.042542 0.322 139.054245 0.19 140.049484 0.132 141.069992 0.36 145.065048 0.147 147.042877 1.558 149.058472 1.604 149.072571 0.061 149.706757 0.042 149.710251 0.059 149.712921 0.147 149.715408 0.276 149.718597 0.179 149.722702 0.045 152.062103 0.245 153.070007 0.222 154.024857 1.947 155.049301 0.057 155.06044 0.08 156.08075 0.121 157.065033 0.407 160.0504 0.064 161.05864 0.44 165.070068 0.116 166.065308 0.473 167.049194 0.046 167.073135 0.118 168.068283 0.065 168.081024 0.071 169.064774 0.109 170.071548 0.061 173.521164 0.127 173.524399 0.145 173.526276 0.087 175.037994 0.593 177.057556 0.049 178.065292 0.114 179.060532 0.092 180.068344 0.058 183.079254 0.104 183.092392 0.097 188.046951 0.069 188.069687 0.163 193.048538 8.046 193.072647 0.101 193.076233 0.12 193.080078 0.107 194.06012 0.14 196.075638 0.055 196.087112 0.367 206.057587 0.25 206.060272 0.042 206.071655 0.044 207.079544 0.154 210.080383 0.066 210.102982 1.265 220.087402 0.95 221.0952 0.206 222.076874 0.074 222.102966 7.558 224.070938 0.059 224.082321 0.16 238.097855 2.805 240.113632 6.217 248.082321 0.241 252.113922 0.092 266.093109 2.892 279.125061 0.222 283.987762 0.093 284.029846 0.428 284.046692 0.421 284.066772 0.111 284.075562 0.905 284.079651 0.08 284.0849 0.24 284.088715 0.267 284.103668 56.287998 284.121857 0.197 284.127106 0.065 284.162842 0.153 284.177521 0.327 284.198822 0.116 295.042511 0.123 295.087952 0.255 295.111542 0.057 295.119598 14.761 323.114075 0.096 341.028778 0.125 341.124817 21.09 341.222778 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010140738 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140738 SCANS=11014 41.026131 0.407 51.023453 0.062 54.034042 0.073 65.038673 0.94 70.039886 0.092 71.023033 0.107 71.027908 0.112 76.039192 3.334 89.039131 0.06 90.046867 0.1 91.040863 0.503 91.043533 0.355 91.05423 100.0 91.059586 1.762 91.064507 0.748 91.067719 0.782 91.071564 0.323 91.078712 0.067 98.03495 0.177 100.050674 0.329 110.034981 2.055 119.047997 2.396 120.032005 0.404 128.062485 0.175 129.070038 1.157 131.04805 0.788 135.043335 0.06 138.029999 0.916 138.042664 0.199 141.070053 0.237 145.065735 0.076 147.042984 1.558 149.05864 1.313 149.072571 0.061 152.062576 0.068 153.070068 0.222 154.024902 1.947 156.080765 0.121 157.06514 0.407 160.050354 0.064 161.05864 0.44 165.07016 0.116 166.065353 0.214 168.081284 0.059 169.064056 0.069 173.520126 0.127 173.5242 0.145 175.038239 0.593 178.065079 0.114 183.093048 0.097 188.046951 0.069 188.069687 0.163 193.04863 8.046 193.072647 0.101 193.080078 0.107 196.087173 0.367 206.057907 0.25 207.080002 0.154 210.080383 0.066 210.103226 1.265 220.087662 0.95 221.09552 0.206 222.076874 0.074 222.10318 7.558 224.082474 0.16 238.098068 2.07 240.113724 6.217 248.082626 0.241 252.113922 0.092 266.093506 2.892 279.125061 0.222 283.987762 0.093 284.029846 0.428 284.046692 0.421 284.066772 0.111 284.075562 0.905 284.103882 56.287998 284.162842 0.153 284.177521 0.327 284.198822 0.116 295.042511 0.123 295.087952 0.255 295.119751 14.761 323.114075 0.096 341.028778 0.125 341.124817 21.09 341.222778 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010140739 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140739 SCANS=11015 41.026131 0.407 51.023453 0.062 54.034042 0.073 65.038673 0.94 70.039886 0.092 76.039337 0.983 89.039131 0.06 90.046867 0.1 91.040863 0.503 91.043533 0.355 91.054237 100.0 91.059486 1.762 91.064507 0.748 91.067719 0.782 91.071564 0.323 91.078712 0.067 98.03495 0.177 100.050674 0.329 110.035034 2.055 119.047997 2.396 120.032005 0.404 128.062485 0.175 129.070038 1.157 131.04805 0.788 135.043335 0.06 138.03006 0.916 138.042664 0.199 141.070053 0.237 145.065735 0.076 147.042984 1.558 149.05864 1.313 149.072571 0.061 152.062576 0.068 153.070068 0.222 154.024948 1.947 156.080765 0.121 157.065002 0.407 160.050354 0.064 161.05864 0.44 165.07016 0.116 166.065353 0.214 168.081284 0.059 169.064056 0.069 173.525009 0.14 175.038239 0.593 178.065079 0.114 183.093048 0.097 188.046951 0.069 188.069687 0.163 193.048645 8.046 193.072647 0.101 193.080078 0.107 196.08728 0.367 206.057907 0.25 207.080002 0.154 210.080383 0.066 210.103195 1.265 220.08757 0.95 221.09552 0.206 222.076874 0.074 222.103165 7.558 224.082596 0.116 238.098068 2.07 240.113739 6.217 248.082596 0.241 252.113922 0.092 266.093262 0.64 284.066772 0.111 284.103821 5.936 END IONS BEGIN IONS TITLE=CCMSLIB00010140740 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140740 SCANS=11016 71.023033 0.191 71.027908 0.198 76.039154 5.923 91.054092 13.268 91.061119 0.207 110.034828 1.216 138.029724 0.404 154.024796 1.2 157.065674 0.178 173.520462 0.226 173.523407 0.258 193.048065 0.202 196.086761 0.184 210.103333 0.508 220.088226 0.291 222.103226 0.841 224.082397 0.284 238.098145 2.393 240.113739 0.948 248.082703 0.193 266.093475 5.137 279.125 0.394 283.987762 0.166 284.030029 0.76 284.047241 0.748 284.075562 1.607 284.104065 100.0 284.177979 0.581 284.198822 0.205 295.042725 0.219 295.087952 0.454 295.120026 26.224001 341.125488 6.193 END IONS BEGIN IONS TITLE=CCMSLIB00010140741 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140741 SCANS=11017 76.039185 6.227 91.05439 1.359 173.51973 0.364 238.097046 0.425 240.11322 0.72 266.093994 1.339 279.125183 0.343 284.029449 0.712 284.044769 0.429 284.103577 100.0 284.162842 0.538 284.176849 0.757 295.042175 0.309 295.119476 51.717999 323.114075 0.339 341.028778 0.439 341.124725 74.151001 341.222778 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010140742 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140742 SCANS=11018 41.026131 0.407 51.023453 0.062 54.034042 0.073 65.038673 0.94 70.039886 0.092 76.039337 0.983 89.039131 0.06 90.046867 0.1 91.040863 0.503 91.043533 0.355 91.054245 100.0 91.059486 1.762 91.064507 0.748 91.067719 0.782 91.071564 0.323 91.078712 0.067 98.03495 0.177 100.050674 0.329 110.035034 2.055 119.047997 2.396 120.032005 0.404 128.062485 0.175 129.070038 1.157 131.04805 0.788 135.043335 0.06 138.03006 0.916 138.042664 0.199 141.070053 0.237 145.065735 0.076 147.042984 1.558 149.05864 1.313 149.072571 0.061 152.062576 0.068 153.070068 0.222 154.024948 1.947 156.080765 0.121 157.065002 0.407 160.050354 0.064 161.05864 0.44 165.07016 0.116 166.065353 0.214 168.081284 0.059 169.064056 0.069 173.525009 0.14 175.038239 0.593 178.065079 0.114 183.093048 0.097 188.046951 0.069 188.069687 0.163 193.048645 8.046 193.072647 0.101 193.080078 0.107 196.08728 0.367 206.057907 0.25 207.080002 0.154 210.080383 0.066 210.103195 1.265 220.08757 0.95 221.09552 0.206 222.076874 0.074 222.103165 7.558 224.082596 0.116 238.098068 2.07 240.113739 6.217 248.082596 0.241 252.113922 0.092 266.093262 0.64 284.066772 0.111 284.103821 5.936 END IONS BEGIN IONS TITLE=CCMSLIB00010140743 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140743 SCANS=11019 71.023033 0.191 71.027908 0.198 76.039162 5.923 91.0541 13.268 91.061119 0.207 110.034828 1.216 138.029724 0.404 154.024796 1.2 157.065674 0.178 173.520462 0.226 193.048065 0.202 196.086761 0.184 210.103333 0.508 220.088226 0.291 222.103226 0.841 224.082397 0.284 238.098145 2.393 240.113739 0.948 248.082703 0.193 266.093475 5.137 279.125 0.394 283.987762 0.166 284.030029 0.76 284.047241 0.748 284.075562 1.607 284.104065 100.0 284.177979 0.581 284.198822 0.205 295.042725 0.219 295.087952 0.454 295.120026 26.224001 341.125488 6.193 END IONS BEGIN IONS TITLE=CCMSLIB00010140744 PEPMASS=341.124 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=MCE-DRUG NAME=Enarodustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O INCHI=InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) INCHIAUX=FJYRBJKWDXVHHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140744 SCANS=11020 76.039185 6.227 91.05439 1.359 173.51973 0.364 238.097046 0.425 240.11322 0.72 266.093994 1.339 279.125183 0.343 284.029449 0.712 284.044769 0.429 284.103546 100.0 284.162842 0.538 284.176849 0.757 295.042175 0.309 295.119446 51.717999 323.114075 0.339 341.028778 0.439 341.124695 74.151001 341.222778 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010140745 PEPMASS=356.129 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=MCE-DRUG NAME=Vidofludimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140745 SCANS=11021 41.038673 0.708 43.017948 1.007 45.76659 0.066 50.015179 0.086 51.02298 0.465 52.018288 0.385 53.038647 0.322 54.524788 0.197 55.017948 0.507 55.054333 2.911 57.013542 0.165 62.015137 0.095 63.022942 1.214 65.038666 6.731 66.046425 0.192 67.054321 27.080999 67.062668 0.146 69.033539 0.184 74.015121 0.177 75.022942 0.309 76.030746 0.126 77.038589 0.843 78.046448 0.275 80.049545 0.111 81.013504 0.153 83.029182 0.328 83.049271 9.113 86.015106 0.227 87.022926 0.789 88.018204 0.19 88.030769 0.118 89.038582 1.158 90.033806 0.069 91.054298 0.453 92.025742 0.231 93.033661 5.904 94.041519 0.271 95.049164 1.442 98.015167 0.191 98.039986 0.072 99.022987 0.143 101.038673 0.09 102.046425 0.733 103.054268 0.136 105.013626 0.065 105.044762 0.232 107.029175 0.489 107.04924 0.095 108.057068 0.336 110.015144 0.083 110.040169 0.35 111.022949 0.154 111.04425 4.826 111.047997 0.655 113.038605 1.264 114.033829 0.273 114.046654 0.081 115.054306 1.784 116.049583 0.071 117.069954 0.133 119.049187 0.318 120.037086 0.079 121.028633 0.248 121.064812 0.099 122.015068 0.103 124.055801 0.129 125.038673 0.17 125.063759 0.191 126.04644 1.217 127.041702 0.067 127.054276 2.635 128.049545 0.421 128.062149 4.854 129.044739 0.227 129.057404 0.462 129.070084 0.083 131.029236 0.587 131.04924 0.245 132.024551 0.068 132.057114 0.164 133.044907 0.44 135.047989 0.108 137.038651 0.75 138.033905 0.145 138.046509 0.534 139.013916 0.31 139.019043 0.273 139.030029 0.526 139.039169 48.720001 139.045395 0.114 139.054321 5.067 139.059433 0.239 139.06459 0.347 140.049576 2.346 140.062164 0.764 141.070023 0.68 143.049332 0.119 143.085617 0.146 145.06488 3.37 146.040054 0.069 146.052734 0.358 146.060181 0.184 147.060547 0.439 147.080643 0.364 148.055801 1.225 149.063705 0.12 149.711716 0.153 149.714417 0.386 149.71756 0.291 149.720718 0.109 152.049576 0.112 152.062134 0.439 153.057404 0.942 153.070038 0.329 154.057693 0.162 154.062195 0.348 154.065201 20.726999 154.07254 0.124 155.04924 0.427 155.060455 1.846 155.065536 0.14 155.070084 0.301 155.07309 18.302 156.037033 0.126 156.04451 0.09 156.057053 1.645 156.080933 0.215 157.044922 2.908 157.049896 3.073 158.040176 0.811 158.052765 1.868 158.072784 0.184 159.060623 0.998 160.056244 0.068 161.06366 0.127 163.05423 0.085 164.049637 1.938 165.057541 0.351 166.041473 0.112 166.065384 3.208 167.073227 7.092 168.044754 0.175 168.0811 0.712 169.065094 0.192 169.088943 0.069 170.052887 0.337 170.060272 0.09 170.096664 0.232 171.060928 0.079 171.080765 2.863 172.055908 0.13 173.523193 0.196 173.525894 0.2 174.068192 0.094 174.071594 6.657 175.079483 4.66 176.063431 0.283 180.081177 0.13 181.064987 0.123 182.060364 2.327 182.072937 0.09 183.053238 0.138 183.058487 0.138 183.060669 0.175 183.068207 28.896999 183.075562 0.159 183.077759 0.182 183.080566 0.066 184.055984 1.863 184.07608 0.485 185.063858 4.863 186.047974 0.825 186.055206 0.07 186.071732 6.289 186.091476 0.071 187.055481 0.532 187.079514 5.285 187.084564 0.067 188.050812 0.498 188.087372 0.061 189.071152 0.509 190.042877 0.083 190.065384 0.069 196.076218 0.271 197.083878 0.769 198.070206 0.148 198.091751 11.469 198.10231 0.079 200.062531 0.086 201.058334 0.176 201.071182 0.071 202.066528 1.567 202.079056 0.398 203.074402 12.679 214.065399 0.092 216.082703 6.021 217.090057 0.774 218.034714 0.172 218.048569 0.584 218.078491 0.163 218.081635 0.316 218.085464 0.651 218.087997 0.699 218.098022 100.0 218.108017 0.292 218.110413 0.697 218.113754 0.175 218.121078 0.099 218.136703 0.243 218.148468 0.573 220.068436 0.073 221.064041 0.073 222.071777 0.2 225.057861 0.107 226.065277 0.068 227.073334 0.19 228.081894 0.148 229.066849 0.158 239.110886 0.292 244.077408 0.195 247.099731 0.324 249.095795 0.341 254.098145 0.193 267.106293 4.428 275.095215 0.133 277.090912 0.48 282.095184 0.129 282.129578 0.521 292.114655 0.263 294.093048 0.213 295.101257 1.25 310.124908 1.567 338.11972 9.91 356.079559 0.15 356.130341 2.751 END IONS BEGIN IONS TITLE=CCMSLIB00010140746 PEPMASS=356.129 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=MCE-DRUG NAME=Vidofludimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140746 SCANS=11022 43.018021 0.337 54.52282 0.174 54.525852 0.201 55.018047 0.299 55.054401 2.358 65.038734 7.888 67.054359 31.737 67.062668 0.172 69.033539 0.215 83.049316 10.68 93.033707 6.919 94.041573 0.317 95.04937 0.169 111.044327 5.655 121.028633 0.291 128.062164 0.167 139.013916 0.363 139.019043 0.32 139.030029 0.617 139.039215 57.096001 139.059433 0.28 139.06459 0.406 147.080719 0.156 149.713379 0.226 149.717697 0.233 153.070099 0.196 154.065842 0.552 155.073334 3.363 157.049911 3.601 166.06575 1.44 167.073471 2.779 168.08136 0.28 171.081039 0.909 173.526398 0.234 175.079803 1.106 182.060333 0.16 183.053391 0.162 183.068527 11.184 184.076706 0.168 185.064301 0.888 186.049026 0.346 186.072083 3.139 187.079742 1.655 189.071625 0.596 196.076218 0.318 197.083984 0.296 198.070206 0.174 198.09201 7.661 202.066956 0.25 203.074814 6.197 216.082718 7.056 217.090454 0.496 218.034714 0.201 218.048569 0.684 218.078461 0.186 218.098175 100.0 218.136703 0.284 218.148468 0.671 228.082535 0.168 229.066849 0.185 239.110886 0.343 244.077408 0.229 247.099731 0.379 249.095795 0.399 254.098145 0.227 267.106293 5.189 275.095215 0.156 277.090912 0.562 282.095184 0.151 282.129578 0.611 292.114655 0.308 294.093048 0.25 295.101257 1.465 310.124908 1.836 338.11972 11.614 356.079559 0.175 356.130341 3.223 END IONS BEGIN IONS TITLE=CCMSLIB00010140747 PEPMASS=356.129 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=MCE-DRUG NAME=Vidofludimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140747 SCANS=11023 54.52282 0.174 54.525879 0.161 67.054298 0.432 83.049149 0.166 139.013977 0.363 139.019043 0.32 139.03923 57.096001 139.059433 0.28 139.064667 0.406 149.717697 0.233 157.049927 3.601 173.526398 0.234 203.075485 0.298 218.048767 0.684 218.09819 100.0 218.148499 0.671 310.125427 0.445 338.119507 11.614 356.130066 0.607 END IONS BEGIN IONS TITLE=CCMSLIB00010140748 PEPMASS=356.129 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=MCE-DRUG NAME=Vidofludimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140748 SCANS=11024 43.018021 1.007 55.018047 0.894 55.054401 7.046 65.038734 23.570999 67.054359 94.831001 67.062668 0.513 69.033539 0.643 83.049316 31.912001 93.033707 20.674 94.041573 0.949 95.04937 0.506 111.044327 16.898001 121.028633 0.869 128.062164 0.5 139.01384 0.801 139.030029 1.842 139.039352 100.0 139.064438 0.662 147.080719 0.466 149.713379 0.676 153.070099 0.586 154.065842 1.65 155.073334 10.05 157.050034 10.174 166.06575 4.302 167.073471 8.303 168.08136 0.835 171.081039 2.715 175.079803 3.305 182.060333 0.477 183.053391 0.485 183.068527 33.417 184.076706 0.503 185.064301 2.652 186.049026 1.034 186.072083 9.38 187.079742 4.945 189.071625 1.782 196.076218 0.95 197.083984 0.886 198.070206 0.519 198.09201 22.892 202.066956 0.746 203.074783 18.517 216.082718 21.083 217.090454 1.482 218.078461 0.555 218.098343 32.422001 228.082535 0.501 229.066849 0.552 239.110886 1.024 244.077408 0.684 247.099731 1.133 249.095795 1.193 254.098145 0.677 267.106293 15.506 275.095215 0.465 277.090912 1.681 282.095184 0.451 282.129578 1.825 292.114655 0.921 294.093048 0.746 295.101257 4.376 310.124786 5.487 END IONS BEGIN IONS TITLE=CCMSLIB00010140749 PEPMASS=356.129 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=MCE-DRUG NAME=Vidofludimus [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140749 SCANS=11025 54.525833 0.224 139.039032 30.238001 157.049667 1.996 218.034714 0.225 218.048355 0.692 218.098145 100.0 218.136703 0.318 218.148438 0.683 338.119965 10.824 356.079559 0.196 356.130402 3.601 END IONS BEGIN IONS TITLE=CCMSLIB00010140750 PEPMASS=443.145 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=MCE-DRUG NAME=methacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=MHIGBKBJSQVXNH-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140750 SCANS=11026 42.033936 1.261 43.017921 0.455 44.04958 3.105 46.065212 8.587 47.345093 1.101 47.347786 0.928 51.022991 4.803 53.038654 1.235 55.017906 3.439 56.049507 0.843 57.033592 0.396 58.065174 22.305 63.022968 0.514 65.038582 0.611 67.017883 0.453 68.997131 1.208 69.033539 0.639 70.065155 2.341 71.012749 1.786 72.044403 1.185 74.015121 0.339 75.022942 3.517 76.030792 0.388 77.038582 2.519 79.017853 1.413 81.033546 0.897 82.06517 0.955 83.012772 6.614 84.044434 1.432 86.060066 2.778 87.022964 0.348 91.05423 4.204 95.012756 0.98 95.049156 6.154 97.028519 1.47 98.015053 0.36 98.060059 26.747 99.007751 0.896 100.075645 1.067 101.038612 0.434 105.044724 0.9 107.012794 1.632 109.028465 3.1 110.059891 0.614 111.007721 0.308 115.054268 5.711 116.062096 0.504 117.069878 4.189 119.049171 0.617 122.059952 0.472 123.00782 2.608 124.075821 0.979 125.023354 1.987 126.046432 3.13 126.054962 3.245 127.039139 0.392 127.054245 28.0 127.057098 0.373 128.062088 0.577 128.070572 1.719 129.044754 0.543 129.070007 3.605 135.007568 1.513 137.023392 4.027 139.054276 0.494 141.018234 1.47 144.05687 0.46 145.064835 31.382 145.068298 0.406 147.044281 0.675 149.709381 0.337 149.711807 0.922 149.71489 2.388 149.718002 1.647 149.722 0.687 149.726425 0.328 150.046478 0.366 151.002197 0.924 152.062149 0.794 152.070694 3.209 153.018311 4.147 153.069962 0.583 154.049973 12.12 154.086304 0.47 155.034088 0.671 155.048737 0.96 155.060394 4.155 156.065628 0.596 157.065002 1.575 159.080658 1.152 163.054306 1.07 164.06218 0.457 165.070129 0.746 167.085342 0.449 169.013336 1.105 169.064941 0.418 170.04509 1.594 171.044434 0.624 171.079987 0.521 172.060654 5.738 173.059875 2.978 173.522522 1.041 173.524796 1.208 173.530991 0.719 174.06781 2.895 175.075546 1.55 178.997772 1.029 179.086975 0.66 180.065704 5.879 181.013794 1.001 181.064468 0.624 183.028946 0.444 183.055496 0.467 183.080658 1.22 185.060059 3.231 186.067459 0.855 187.075562 5.435 195.080719 2.048 196.060379 1.803 197.059845 1.538 198.076233 7.262 199.038467 0.525 199.075394 0.988 200.048096 0.544 201.054855 100.0 202.059189 0.445 203.070099 0.784 205.065567 0.601 207.080719 1.366 208.060745 7.92 209.060593 0.791 211.039627 0.571 211.075745 7.739 212.047226 0.569 213.054962 27.304001 214.062881 0.691 217.049805 3.563 221.060699 1.584 223.075714 4.229 225.054672 1.351 225.092422 0.437 226.071396 40.223 227.070663 1.873 229.049957 1.86 231.06459 0.71 233.059723 0.606 235.075729 3.677 237.054871 2.055 239.032303 0.679 239.037781 0.468 239.070633 11.004 240.041885 1.295 241.050217 1.966 242.058136 1.031 249.05484 1.344 251.070587 4.873 252.043091 0.546 253.050491 1.326 253.084534 0.544 254.057388 0.839 255.06543 2.645 257.04483 1.838 257.081207 0.894 258.053162 1.295 261.055176 1.259 263.070557 4.042 265.0495 3.204 266.058167 0.816 267.065613 3.909 268.037018 4.762 270.053406 0.581 271.061096 0.891 277.0513 0.512 279.065582 6.552 281.046875 0.696 281.080109 0.698 283.06076 8.565 285.075531 0.786 289.049438 0.588 291.066162 2.603 292.036835 0.474 294.052002 0.434 297.075897 0.633 301.071411 0.551 305.042938 0.588 307.060303 2.804 308.070679 0.439 309.075012 0.684 319.060455 1.192 322.046814 1.134 325.071259 1.061 335.05542 2.897 337.070984 4.679 350.042236 1.44 353.067413 0.85 363.049988 1.773 365.065491 1.767 381.060974 10.772 408.108002 2.196 426.118927 52.919998 443.145691 4.337 444.125885 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010140751 PEPMASS=443.145 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=MCE-DRUG NAME=methacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=MHIGBKBJSQVXNH-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140751 SCANS=11027 42.034012 0.762 44.04958 3.105 46.065212 8.587 47.345093 1.101 47.347786 0.928 53.038704 0.524 55.017914 3.439 56.049492 0.843 58.065186 18.424 68.997154 1.208 69.033539 0.639 70.065155 2.341 71.012733 1.786 72.044403 1.185 81.033638 0.846 82.065224 0.765 83.012779 6.614 84.044464 1.432 86.060074 2.778 95.012764 0.98 97.028549 1.47 98.060059 26.747 99.00779 0.896 100.075645 1.067 107.012794 1.632 109.028473 3.1 110.059715 0.614 115.054817 0.498 117.06987 0.618 122.059952 0.472 123.007851 2.608 124.07592 0.979 125.023346 1.987 126.054962 3.245 127.054291 0.886 128.070511 1.719 129.070023 1.441 135.007568 1.513 137.023392 4.027 141.018204 1.47 145.064911 11.953 147.044281 0.675 151.002197 0.924 152.07074 3.209 153.018356 4.147 154.050034 12.12 155.034332 0.65 155.048004 0.496 156.065704 0.593 157.065002 1.496 159.080704 1.152 167.085342 0.449 169.013336 1.105 170.04509 1.594 171.044434 0.624 171.079987 0.521 172.06076 4.881 173.059845 2.978 173.525131 1.101 173.530991 0.719 174.06781 2.895 175.075546 1.55 178.997772 1.029 179.086975 0.66 180.065765 4.672 181.013916 1.001 181.064468 0.624 183.080658 1.22 185.060104 3.231 186.067429 0.855 187.075562 5.435 195.080719 2.048 196.060379 1.803 197.05986 1.538 198.076248 6.085 199.038467 0.525 199.075394 0.988 200.048096 0.544 201.054886 100.0 202.059189 0.445 203.070099 0.784 205.065567 0.601 207.080719 1.366 208.060791 7.92 209.060593 0.791 211.039627 0.571 211.07576 7.739 212.047226 0.569 213.055008 27.304001 214.062881 0.691 217.049805 3.563 221.060699 1.584 223.075729 4.229 225.054672 1.351 225.092422 0.437 226.071411 40.223 227.070663 1.873 229.049911 1.86 231.06459 0.71 233.059723 0.606 235.075745 3.677 237.054871 2.055 239.032303 0.679 239.037781 0.468 239.070648 11.004 240.041885 1.295 241.050293 1.966 242.058136 1.031 249.05484 1.344 251.070587 4.873 252.043091 0.546 253.050491 1.326 253.084534 0.544 254.057388 0.839 255.06543 2.645 257.044952 1.838 257.081238 0.894 258.053162 1.295 261.055176 1.259 263.070557 4.042 265.0495 3.204 266.058167 0.816 267.065582 3.909 268.037018 4.762 270.053406 0.581 271.061096 0.891 277.0513 0.512 279.065582 6.552 281.046875 0.696 281.080109 0.698 283.06076 8.565 285.075531 0.786 289.049438 0.588 291.066162 2.603 292.036835 0.474 294.052002 0.434 297.075897 0.633 301.071411 0.551 305.042938 0.588 307.06012 2.804 308.070679 0.439 309.075012 0.684 319.060425 1.192 322.046814 1.134 325.071259 1.061 335.055389 2.897 337.070984 4.679 350.042236 1.44 353.067413 0.85 363.049805 1.773 365.065491 1.767 381.061005 10.772 408.108002 2.196 426.118927 52.919998 443.145691 4.337 444.125885 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010140752 PEPMASS=443.145 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=MCE-DRUG NAME=methacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=MHIGBKBJSQVXNH-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140752 SCANS=11028 42.034012 0.762 44.049576 3.105 46.065208 6.271 53.038704 0.524 55.017914 3.439 56.049492 0.843 58.065182 18.424 68.997154 1.208 69.033539 0.639 70.065155 2.341 71.012733 1.786 72.044403 1.185 81.033638 0.846 82.065224 0.765 83.012779 6.614 84.044464 1.432 86.060043 2.778 95.012764 0.98 97.028549 1.47 98.060051 26.747 99.00779 0.896 100.075645 1.067 107.012794 1.632 109.028473 3.1 110.059715 0.614 115.054817 0.498 117.06987 0.618 122.059952 0.472 123.007851 2.608 124.07592 0.979 125.023346 1.987 126.054939 3.245 127.054291 0.886 128.070511 1.719 129.070023 1.441 135.007568 1.513 137.023392 4.027 141.018204 1.47 145.064911 11.953 147.044281 0.675 151.002197 0.924 152.07074 3.209 153.018356 4.147 154.050003 6.2 155.034332 0.65 155.048004 0.496 156.065704 0.593 157.065002 1.496 159.080704 1.152 167.085342 0.449 169.013336 1.105 171.044434 0.624 171.079987 0.521 172.060715 4.881 173.059845 2.978 173.531311 0.606 174.067749 2.895 175.075546 1.55 178.997879 0.856 179.086975 0.66 180.065735 4.672 181.013809 1.001 181.064468 0.624 183.080658 1.22 185.060104 3.231 186.067429 0.855 187.075562 5.435 195.080719 2.048 196.060455 0.776 197.05986 1.538 198.076324 1.921 199.038467 0.525 199.075394 0.988 200.048096 0.544 201.05484 100.0 202.059189 0.445 203.070099 0.784 205.065567 0.601 207.080719 1.366 208.060577 3.161 209.060593 0.791 211.039627 0.571 211.07576 7.739 212.047226 0.569 213.054977 27.304001 214.062881 0.691 217.049805 3.563 221.060699 1.584 223.075729 4.229 225.054672 1.351 225.092422 0.437 226.070374 1.051 227.070663 1.873 229.049911 1.86 231.06459 0.71 233.059723 0.606 235.075745 3.677 237.054871 2.055 239.032303 0.679 239.037781 0.468 239.070663 11.004 240.041885 1.295 241.050293 1.966 242.058136 1.031 249.05484 1.344 251.070587 4.873 252.043091 0.546 253.050491 1.326 253.084534 0.544 254.057388 0.839 255.06543 2.645 257.044769 1.838 257.081238 0.894 258.053162 1.295 261.055176 1.259 263.070557 4.042 265.0495 3.204 266.058167 0.816 267.065552 3.909 268.037018 4.762 270.053406 0.581 271.061096 0.891 277.0513 0.512 279.065582 6.552 281.046875 0.696 281.080109 0.698 283.060669 8.565 285.075531 0.786 289.049438 0.588 291.065979 2.603 292.036835 0.474 294.052002 0.434 301.071411 0.551 305.042938 0.588 307.060028 2.804 308.070679 0.439 309.075348 0.454 319.06012 0.785 322.046814 1.134 335.055969 0.897 350.042236 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010140753 PEPMASS=443.145 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=MCE-DRUG NAME=methacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=MHIGBKBJSQVXNH-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140753 SCANS=11029 44.049591 3.824 46.065224 20.294001 47.347645 1.51 58.065212 4.802 86.060127 3.145 98.060097 9.053 126.054993 5.607 154.050034 28.645 170.04509 3.767 172.060852 6.771 173.05983 1.855 173.525131 2.602 174.067993 2.109 178.997681 2.432 180.065842 3.008 181.014038 2.147 196.060349 4.261 198.076233 14.382 201.054962 100.0 208.060883 18.719 213.055161 10.214 226.071426 95.064003 239.070496 3.838 257.045166 3.678 267.065613 6.764 279.06546 2.05 283.061096 4.456 291.06662 2.348 297.075897 1.497 307.060242 6.177 309.074799 1.617 319.060638 2.818 325.071259 2.507 335.055206 6.846 337.070984 11.06 353.067413 2.008 363.049805 4.189 365.065491 4.177 381.061005 25.459999 408.108002 5.191 426.118652 65.667 END IONS BEGIN IONS TITLE=CCMSLIB00010140754 PEPMASS=443.145 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=MCE-DRUG NAME=methacycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=MHIGBKBJSQVXNH-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140754 SCANS=11030 46.065182 4.078 47.345093 2.08 47.347881 1.754 154.050049 4.897 173.530731 1.359 201.054962 12.372 208.060822 1.41 226.071457 21.063999 381.061005 5.686 408.108002 1.294 426.11908 100.0 443.145691 8.196 444.125885 1.699 END IONS BEGIN IONS TITLE=CCMSLIB00010140763 PEPMASS=292.104 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=MCE-DRUG NAME=GS-441524 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 INCHIAUX=BRDWIEOJOWJCLU-LTGWCKQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140763 SCANS=11039 41.038647 0.112 42.03392 0.291 43.017776 0.356 43.029137 5.554 45.033524 0.328 45.044727 3.518 50.015156 0.894 51.02298 10.566 52.01823 0.695 53.026024 0.111 53.038609 0.652 53.997448 0.192 54.033844 0.512 55.017883 0.138 56.049503 0.606 57.033375 0.366 61.028351 2.358 63.022915 0.348 64.01815 2.213 65.026009 0.266 65.038582 14.43 66.033813 0.545 67.029037 0.32 67.041603 0.341 70.03997 0.192 73.028252 0.274 75.010315 0.196 76.018143 1.127 77.025948 3.063 78.031258 0.197 78.033806 22.841 78.036118 0.199 79.029083 0.169 79.041702 0.346 80.036873 0.12 81.044655 1.527 82.028679 1.126 90.033768 0.233 91.02903 0.326 91.039024 0.525 91.054192 0.143 92.036819 1.132 92.049454 1.032 93.044647 2.703 95.060295 0.283 96.044373 1.944 103.029037 1.284 104.036812 1.969 105.044685 31.184999 105.048241 0.306 106.028671 0.141 106.052483 0.185 108.05558 0.31 118.039917 0.554 119.023926 2.785 119.047737 0.687 119.060287 0.29 120.031708 0.268 120.044304 0.179 120.055573 0.912 121.039619 0.558 123.055229 1.357 124.039299 0.119 128.024323 0.205 130.039948 1.898 131.047714 0.952 132.055618 0.252 134.05867 1.969 135.066467 1.861 136.050552 1.847 137.034561 0.667 145.050842 1.814 146.034882 0.875 146.058563 0.936 146.071198 0.141 147.044189 0.349 147.059464 0.661 147.066437 100.0 147.069214 0.337 147.072571 0.653 147.076599 0.773 148.050415 0.12 149.711716 0.117 149.713318 0.252 149.716034 0.375 149.719025 0.291 151.061432 0.136 155.035187 0.392 156.043121 0.539 161.045975 0.424 163.061462 15.025 172.061844 8.762 173.045914 1.266 173.069672 4.818 173.082214 0.768 173.519867 0.263 173.522568 0.276 173.525604 0.297 174.077576 1.225 175.061584 15.704 177.077408 0.73 179.056595 0.394 186.078049 0.247 188.05687 1.082 189.064514 0.553 190.072525 2.452 191.056396 1.105 202.072647 48.172001 265.093506 0.757 292.104675 21.268 END IONS BEGIN IONS TITLE=CCMSLIB00010140764 PEPMASS=292.104 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=MCE-DRUG NAME=GS-441524 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 INCHIAUX=BRDWIEOJOWJCLU-LTGWCKQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140764 SCANS=11040 43.017776 0.739 43.028992 1.413 45.033524 0.68 45.04472 7.304 57.033375 0.76 61.028351 4.896 73.028252 0.568 78.033714 1.019 91.039024 1.091 92.036499 0.649 93.044449 1.202 104.036751 1.231 105.044563 6.873 119.023888 5.782 120.05558 1.475 130.039917 2.289 131.047668 1.483 132.055618 0.524 134.05867 4.087 135.066467 3.863 136.050598 3.834 137.034592 1.206 145.050919 1.572 146.034973 1.654 146.058365 1.39 147.044662 0.725 147.066452 84.538002 147.076385 1.604 156.043381 0.706 161.045975 0.879 163.061523 13.428 172.06192 5.219 173.045959 1.684 173.069687 7.233 173.519867 0.546 173.525513 0.616 174.077698 1.716 175.061646 32.598999 177.077408 1.515 179.056595 0.818 186.078049 0.512 188.05687 2.246 189.064514 1.147 190.072525 5.091 191.056396 2.294 202.072662 100.0 265.093506 1.571 292.104675 44.151001 END IONS BEGIN IONS TITLE=CCMSLIB00010140765 PEPMASS=292.104 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=MCE-DRUG NAME=GS-441524 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 INCHIAUX=BRDWIEOJOWJCLU-LTGWCKQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140765 SCANS=11041 43.017776 0.874 43.028992 1.671 45.033443 0.804 45.044647 7.188 57.03334 0.828 61.028233 5.147 73.028214 0.672 78.033714 1.205 92.036499 0.768 93.044449 1.422 104.036751 1.457 105.04454 8.13 119.023819 6.839 120.055618 1.745 130.039902 2.708 131.047638 1.754 132.055618 0.619 134.05864 4.834 135.066422 4.57 136.050522 3.588 137.034592 1.426 145.05098 1.86 146.034897 1.956 146.058502 1.644 147.066406 100.0 147.076385 1.897 156.043304 0.835 161.045868 1.04 163.061478 9.624 172.061874 5.645 173.069595 4.814 173.52594 0.729 174.077713 1.011 175.061646 8.87 177.077606 0.635 179.056931 0.968 188.057022 2.18 190.072418 2.914 191.056229 0.859 202.072784 1.741 END IONS BEGIN IONS TITLE=CCMSLIB00010140766 PEPMASS=292.104 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=MCE-DRUG NAME=GS-441524 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 INCHIAUX=BRDWIEOJOWJCLU-LTGWCKQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140766 SCANS=11042 61.028481 2.047 91.039024 1.091 147.066681 5.35 163.061646 1.051 172.062363 0.813 173.519867 0.546 174.077896 0.918 175.061752 12.741 190.072601 0.771 202.072662 100.0 265.093475 1.571 292.104706 44.151001 END IONS BEGIN IONS TITLE=CCMSLIB00010140767 PEPMASS=292.104 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=MCE-DRUG NAME=GS-441524 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 INCHIAUX=BRDWIEOJOWJCLU-LTGWCKQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140767 SCANS=11043 45.033615 0.87 45.044781 10.617 57.033405 1.104 61.028404 7.117 73.02829 0.781 105.044739 1.39 119.024033 3.676 120.055496 0.964 130.039948 1.009 131.047729 1.032 134.058716 3.028 135.066544 3.966 136.050659 5.574 145.050735 0.766 146.035049 2.168 146.058014 0.758 147.044662 1.053 147.066498 100.0 156.043472 0.737 161.046097 0.985 163.061554 19.518 172.06189 7.587 173.045959 2.447 173.069733 10.513 173.525055 0.838 174.077591 2.495 175.0616 47.386002 177.077347 2.202 179.056274 1.189 186.078049 0.744 188.056732 3.265 189.064514 1.667 190.072571 7.4 191.056458 3.335 202.072586 13.96 265.093567 2.096 292.104462 6.565 END IONS BEGIN IONS TITLE=CCMSLIB00010140768 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140768 SCANS=11044 40.281868 0.158 40.283592 0.251 41.038586 3.339 42.033867 0.214 43.017906 0.081 43.054241 3.402 50.015133 0.11 51.022957 1.52 53.013447 0.117 53.038605 0.302 54.010029 0.111 55.017857 0.145 55.054165 0.36 56.04948 0.203 57.06979 10.196 57.074562 0.203 62.015091 0.074 63.022907 0.822 65.036484 0.095 65.038544 27.895 65.04068 0.199 66.033813 0.194 67.041588 0.106 69.069817 0.103 75.022919 0.099 77.038528 0.814 78.046364 1.024 79.054169 2.091 82.065186 0.09 89.038528 0.792 90.046364 0.098 91.054169 14.952 91.0569 0.217 92.049416 8.561 93.069794 0.712 95.049095 3.764 102.046455 0.128 103.054176 3.421 104.062004 2.547 105.044662 0.561 105.069771 13.744 105.07679 0.168 109.064728 0.222 110.055511 0.268 110.059959 62.500999 110.063988 0.59 110.067101 0.76 110.077713 0.481 115.054184 3.18 116.062012 0.171 117.069824 10.867 117.072388 0.088 118.077621 3.891 119.085434 30.232 119.087631 0.239 119.090515 0.163 119.093391 0.457 119.100769 0.354 121.064789 0.187 133.101135 0.341 149.713867 0.089 149.716629 0.248 161.100754 0.585 161.122391 0.144 161.124557 0.416 161.132538 100.0 161.140427 0.415 161.142899 0.123 161.157013 0.448 161.164444 0.677 161.173462 0.248 192.962372 0.146 237.960068 0.193 252.175568 0.696 298.180634 11.653 END IONS BEGIN IONS TITLE=CCMSLIB00010140769 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140769 SCANS=11045 40.281868 0.158 40.283871 0.251 41.038475 2.09 43.054104 1.419 55.05402 0.36 57.069675 9.212 57.074562 0.203 65.038361 0.843 79.054031 0.412 91.054008 5.514 92.049232 1.63 93.069664 0.254 103.054085 0.268 105.069672 13.744 105.07679 0.168 110.059921 62.500999 110.067596 0.76 110.077713 0.481 117.069733 2.653 118.077515 2.018 119.08535 30.232 119.093391 0.457 119.100769 0.354 133.101044 0.301 161.100754 0.585 161.132553 100.0 161.157013 0.448 161.164444 0.677 161.173462 0.248 192.962372 0.146 237.960068 0.193 252.175568 0.696 298.180634 11.653 END IONS BEGIN IONS TITLE=CCMSLIB00010140770 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140770 SCANS=11046 41.038475 6.913 43.054104 4.693 55.05402 1.19 57.069672 30.473 57.074562 0.671 65.038361 2.79 79.054031 1.362 91.053993 18.238001 92.049217 5.39 93.069664 0.842 103.054085 0.888 105.069656 45.464001 105.07679 0.555 110.059837 78.601997 110.067612 0.877 117.069733 8.776 118.077515 6.674 119.085342 100.0 119.093391 1.512 119.100769 1.173 133.101044 0.995 161.132553 69.383003 END IONS BEGIN IONS TITLE=CCMSLIB00010140771 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140771 SCANS=11047 40.281868 0.158 40.283871 0.251 57.069706 0.944 91.054131 0.381 92.049255 0.754 105.06974 1.54 110.059845 52.862 110.067589 0.76 110.077545 0.481 119.085388 2.367 161.100739 0.585 161.132538 100.0 161.156967 0.448 161.164429 0.677 161.173462 0.248 192.962372 0.146 252.175995 0.696 298.181366 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010140772 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140772 SCANS=11048 105.069717 0.302 110.06002 100.0 110.067604 0.315 110.077904 0.684 119.08577 0.332 161.100769 0.6 161.132568 94.150002 161.157104 0.35 161.164474 0.637 237.960068 0.308 252.174881 0.714 298.180603 18.643999 END IONS BEGIN IONS TITLE=CCMSLIB00010140773 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140773 SCANS=11049 41.038471 6.913 43.054104 4.693 55.05402 1.19 57.069672 30.473 57.074562 0.671 65.038361 2.79 79.054031 1.362 91.054001 18.238001 92.049217 5.39 93.069664 0.842 103.054085 0.888 105.069664 45.464001 105.07679 0.555 110.059837 78.601997 110.067612 0.877 117.06974 8.776 118.07753 6.674 119.085342 100.0 119.093391 1.512 119.100769 1.173 133.101044 0.995 161.132553 69.383003 END IONS BEGIN IONS TITLE=CCMSLIB00010140774 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140774 SCANS=11050 40.281868 0.158 40.283871 0.251 57.06971 0.944 91.054131 0.381 92.049255 0.754 105.069756 1.54 110.059845 52.862 110.067589 0.76 110.077545 0.481 119.085403 2.367 161.100739 0.585 161.132538 100.0 161.156967 0.448 161.164429 0.677 161.173462 0.248 192.962372 0.146 252.175995 0.696 298.181366 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010140775 PEPMASS=298.18 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=MCE-DRUG NAME=ibuprofen piconol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140775 SCANS=11051 105.069717 0.302 110.060074 100.0 110.077904 0.684 119.08577 0.332 161.100769 0.6 161.132584 94.150002 161.157104 0.35 161.164474 0.637 237.960068 0.308 252.174881 0.714 298.180481 18.643999 END IONS BEGIN IONS TITLE=CCMSLIB00010140776 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140776 SCANS=11052 42.033936 1.367 43.041775 0.176 44.049576 0.984 46.065258 0.081 50.015167 0.041 51.022984 1.661 53.038609 0.192 54.033882 0.02 56.049503 0.398 57.057449 0.115 58.034664 0.04 58.054413 0.087 58.061241 0.519 58.065125 100.0 58.06831 2.252 58.071129 1.093 58.074661 0.394 58.078556 0.135 58.081654 0.046 58.083817 0.029 63.022877 0.024 65.038574 0.238 67.041656 0.02 69.045265 0.034 72.081261 0.032 74.060211 0.061 77.038612 0.504 78.033768 0.02 78.039551 0.143 78.046211 0.16 79.054237 4.81 79.056244 0.015 79.059364 0.098 79.062492 0.078 79.065155 0.04 80.049469 0.054 84.044487 0.177 85.052353 0.081 88.075806 0.051 89.038567 0.042 91.054298 1.871 92.049606 0.082 92.062111 0.09 93.033562 0.046 94.0653 0.075 95.049156 2.249 95.052643 0.019 96.044334 0.047 104.049637 0.4 105.044785 0.317 105.070076 0.05 106.038788 0.03 106.048302 0.163 106.065224 37.894001 106.068474 0.071 106.072533 0.614 106.078293 0.424 106.081848 0.331 106.086861 0.135 106.091637 0.081 106.096413 0.031 107.049118 0.042 111.044243 0.126 118.065384 0.226 119.08567 0.125 120.081085 0.249 124.075745 0.234 130.065338 0.064 132.044724 0.39 132.080811 0.056 134.060287 3.073 149.107788 0.152 149.694244 0.013 149.706299 0.035 149.712097 0.044 149.715256 0.069 149.718826 0.049 149.725342 0.035 149.731689 0.019 159.092148 0.048 161.107712 0.357 161.132858 0.263 162.055374 0.028 162.115463 0.042 163.086945 0.065 173.520187 0.036 173.523666 0.036 177.102844 1.563 178.111023 0.104 179.081909 0.044 179.118332 14.364 179.14711 0.087 179.155518 0.097 219.113541 0.158 234.094284 0.03 312.036926 0.075 312.085815 0.422 312.105499 0.401 312.138397 0.77 312.171631 62.736 312.239502 0.207 312.258057 0.352 312.306 0.085 313.172607 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010140777 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140777 SCANS=11053 42.033936 1.367 43.041775 0.176 44.049576 0.984 46.065258 0.081 51.023113 0.098 53.038578 0.069 56.049503 0.398 57.057449 0.115 58.034664 0.04 58.054413 0.087 58.061241 0.519 58.065125 100.0 58.06831 2.252 58.071129 1.093 58.074661 0.394 58.078556 0.135 58.081654 0.046 58.083817 0.029 65.038559 0.238 69.045265 0.034 72.081261 0.032 74.060211 0.061 77.038727 0.324 78.039551 0.143 78.046036 0.16 79.054245 4.81 79.059364 0.098 79.062492 0.078 79.065155 0.04 84.044487 0.177 85.052353 0.081 88.075806 0.051 91.054314 1.871 92.049606 0.082 92.062111 0.09 93.033562 0.046 94.0653 0.075 95.049202 1.096 96.044319 0.047 104.049652 0.4 105.044899 0.168 105.070076 0.05 106.038788 0.03 106.048302 0.163 106.065239 37.894001 106.072533 0.614 106.078293 0.424 106.081848 0.331 106.086861 0.135 106.091637 0.081 106.096413 0.031 107.049118 0.042 111.044243 0.126 118.065384 0.226 119.08567 0.125 120.081085 0.249 124.075745 0.234 130.065338 0.064 132.044754 0.39 132.080811 0.056 134.060333 3.073 149.107834 0.152 149.715179 0.069 159.092148 0.048 161.107712 0.357 161.132858 0.263 162.055374 0.028 162.115463 0.042 163.086945 0.065 173.520187 0.036 177.102875 1.563 178.111023 0.104 179.081909 0.044 179.118332 14.364 179.14711 0.087 179.155518 0.097 219.113541 0.158 234.094284 0.03 312.036926 0.075 312.085815 0.422 312.105499 0.401 312.138397 0.77 312.171631 62.736 312.239502 0.207 312.258057 0.352 312.306 0.085 313.172607 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010140778 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140778 SCANS=11054 42.033863 1.491 43.041691 0.192 44.049496 1.074 46.065151 0.063 51.023026 0.106 53.038578 0.076 56.049427 0.434 57.057388 0.126 58.061245 0.566 58.065025 100.0 58.068439 2.457 58.071796 0.92 58.075768 0.258 58.07967 0.072 58.081741 0.05 65.038521 0.26 74.060028 0.066 77.038651 0.353 78.04641 0.175 79.054199 5.249 79.059364 0.106 79.062492 0.085 79.065155 0.043 84.04438 0.193 85.052147 0.063 88.075706 0.046 91.054222 2.041 92.049515 0.09 92.062073 0.098 93.033424 0.05 94.065224 0.082 95.049171 1.196 96.044319 0.051 104.049568 0.437 105.044899 0.183 105.070007 0.055 106.048172 0.16 106.06514 41.351002 106.072533 0.67 106.078094 0.462 106.081688 0.361 106.086708 0.148 106.091713 0.089 107.049118 0.046 111.044182 0.137 118.065277 0.247 119.085686 0.137 120.080994 0.187 124.075783 0.059 130.065201 0.058 132.044678 0.364 132.080307 0.044 134.060272 1.116 149.107742 0.08 159.092117 0.045 161.107864 0.047 161.133072 0.086 163.086563 0.037 177.102936 0.205 179.118515 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010140779 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140779 SCANS=11055 42.033932 0.054 58.061218 0.132 58.065002 21.528999 58.068447 0.591 58.071804 0.212 78.039551 0.228 78.045364 0.22 91.054291 0.049 106.065041 2.228 124.075661 0.374 134.060074 0.948 149.715179 0.109 161.107544 0.569 161.132645 0.42 173.52095 0.057 177.102722 1.394 178.111725 0.061 179.118195 22.896 179.14711 0.139 179.155518 0.154 219.113663 0.251 234.094284 0.048 312.036926 0.119 312.085815 0.672 312.105499 0.639 312.138397 1.228 312.171631 100.0 312.239502 0.33 312.258057 0.561 312.306 0.136 313.172607 0.049 END IONS BEGIN IONS TITLE=CCMSLIB00010140780 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140780 SCANS=11056 42.034065 0.769 43.041897 0.125 44.049671 0.836 46.065334 0.081 51.023407 0.029 56.049629 0.241 57.057526 0.097 58.034664 0.04 58.054413 0.087 58.065231 100.0 58.068089 1.533 58.07053 1.093 58.073994 0.394 58.078018 0.135 58.081562 0.045 58.083817 0.029 65.038727 0.06 69.045265 0.034 72.081261 0.032 74.060509 0.036 77.03904 0.077 78.046875 0.04 79.054405 1.334 84.044601 0.159 85.052505 0.081 88.07589 0.051 91.054451 1.24 92.049782 0.043 92.062218 0.035 93.03376 0.031 94.065399 0.056 95.049393 0.155 104.049767 0.298 105.070152 0.044 106.038788 0.03 106.048416 0.163 106.065384 28.393 106.078629 0.256 106.082077 0.23 106.087082 0.094 106.091476 0.038 106.096413 0.031 111.044304 0.117 118.065498 0.217 119.085632 0.054 120.081154 0.249 124.075981 0.08 130.065445 0.064 132.044815 0.39 132.081161 0.056 134.06041 3.073 149.10788 0.152 159.092178 0.048 161.107849 0.354 161.133026 0.242 162.055374 0.028 162.115463 0.042 163.087143 0.065 173.519287 0.031 177.102951 1.563 178.110764 0.104 179.081909 0.044 179.118576 8.39 219.112961 0.034 312.171661 1.856 END IONS BEGIN IONS TITLE=CCMSLIB00010140781 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140781 SCANS=11057 42.033863 1.491 43.041691 0.192 44.049496 1.074 46.065151 0.063 51.023026 0.106 53.038578 0.076 56.049427 0.434 57.057388 0.126 58.061245 0.566 58.065025 100.0 58.068439 2.457 58.070152 2.137 58.071796 0.92 58.073734 0.415 58.075768 0.258 58.077728 0.11 58.07967 0.072 58.081741 0.05 65.038521 0.26 74.060028 0.066 77.038651 0.353 78.04641 0.175 79.054199 5.249 79.059364 0.106 79.062492 0.085 79.065155 0.043 84.04438 0.193 85.052147 0.063 88.075706 0.046 91.054222 2.041 92.049515 0.09 92.062073 0.098 93.033424 0.05 94.065224 0.082 95.049171 1.196 96.044319 0.051 104.049568 0.437 105.044899 0.183 105.070007 0.055 106.048172 0.16 106.06514 41.351002 106.072533 0.67 106.078094 0.462 106.081688 0.361 106.086708 0.148 106.091713 0.089 107.049118 0.046 111.044182 0.137 118.065277 0.247 119.085686 0.137 120.080994 0.187 124.075783 0.059 130.065201 0.058 132.044678 0.364 132.080307 0.044 134.060272 1.116 149.107742 0.08 159.092117 0.045 161.107864 0.047 161.133072 0.086 163.086563 0.037 177.102936 0.205 179.118515 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010140782 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140782 SCANS=11058 42.033932 0.054 58.061218 0.132 58.065002 21.528999 58.068447 0.591 58.070133 0.498 58.071804 0.212 58.07373 0.081 78.039551 0.228 78.045364 0.22 91.054291 0.049 106.065041 2.228 124.075661 0.374 134.060074 0.948 149.715179 0.109 161.107544 0.569 161.132645 0.42 173.521393 0.055 177.102722 1.394 178.111725 0.061 179.118195 22.896 179.14711 0.139 179.155518 0.154 219.113663 0.251 234.094284 0.048 312.036926 0.119 312.085815 0.672 312.105499 0.639 312.138397 1.228 312.171631 100.0 312.239502 0.33 312.258057 0.561 312.306 0.136 313.172607 0.049 END IONS BEGIN IONS TITLE=CCMSLIB00010140783 PEPMASS=312.171 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=MCE-DRUG NAME=Carcainium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 INCHI=InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1 INCHIAUX=MPOXTHSNJVUPKR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140783 SCANS=11059 42.034065 0.769 43.041897 0.125 44.049671 0.836 46.065334 0.081 51.023407 0.029 56.049629 0.241 57.057526 0.097 58.034664 0.04 58.054413 0.087 58.065235 100.0 58.068089 1.533 58.07053 1.093 58.071999 0.91 58.073994 0.394 58.075855 0.139 58.078018 0.135 58.081562 0.045 58.083817 0.029 65.038727 0.06 69.045265 0.034 72.081261 0.032 74.060509 0.036 77.03904 0.077 78.046875 0.04 79.054405 1.334 84.044601 0.159 85.052505 0.081 88.07589 0.051 91.054451 1.24 92.049782 0.043 92.062218 0.035 93.03376 0.031 94.065399 0.056 95.049393 0.155 104.049767 0.298 105.070152 0.044 106.038788 0.03 106.048416 0.163 106.065392 28.393 106.078629 0.256 106.082077 0.23 106.087082 0.094 106.091476 0.038 106.096413 0.031 111.044304 0.117 118.065498 0.217 119.085632 0.054 120.081154 0.249 124.075981 0.08 130.065445 0.064 132.044815 0.39 132.081161 0.056 134.06041 3.073 149.10788 0.152 159.092178 0.048 161.107849 0.354 161.133026 0.242 162.055374 0.028 162.115463 0.042 163.087143 0.065 173.519287 0.031 177.102951 1.563 178.110764 0.104 179.081909 0.044 179.118576 8.39 219.112961 0.034 312.171661 1.856 END IONS BEGIN IONS TITLE=CCMSLIB00010140784 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140784 SCANS=11060 41.038624 0.354 42.033909 0.103 44.979435 0.388 50.015167 0.827 51.02298 28.363001 52.0182 0.313 53.038631 3.72 54.046459 0.195 55.017895 0.241 60.025726 0.224 62.015163 0.085 63.022938 2.59 64.030762 0.927 65.026009 0.136 65.038582 21.228001 65.040657 0.19 66.033791 0.142 66.046417 0.121 66.764969 0.089 68.979347 0.532 74.015076 0.556 75.022911 0.773 76.018158 0.149 76.030716 0.422 77.038574 26.864 77.040932 0.357 78.033951 0.081 78.04641 4.187 79.05423 15.611 79.056519 0.192 80.049515 0.323 81.033508 0.189 81.987198 0.097 86.015053 0.105 87.022903 0.409 89.038589 0.989 90.033882 4.164 90.046417 4.012 91.041649 1.647 91.05423 20.344999 91.057526 0.193 92.025673 7.942 92.036949 0.081 92.049469 2.762 92.979431 0.099 93.033501 4.871 93.069878 1.748 94.041313 0.613 95.045563 0.159 95.049149 27.683001 95.052162 0.27 96.002777 0.081 96.044464 0.113 97.010765 0.098 98.015091 0.735 99.022881 0.414 100.030746 0.164 102.033836 0.2 102.046394 0.232 103.041718 0.087 104.049507 4.648 105.033546 0.385 105.044746 4.777 105.057327 0.149 106.041313 2.317 106.065117 0.402 106.995056 1.563 107.044868 0.327 107.049141 56.667 107.052925 0.475 107.055832 0.084 107.058266 0.079 108.002846 0.589 109.010689 10.151 109.064804 1.498 110.015076 0.2 111.022873 0.146 111.044075 1.97 113.038574 0.53 114.046425 0.209 115.054237 1.485 116.049492 0.328 117.057343 0.181 118.041321 6.915 118.065079 0.17 119.036583 2.366 119.049164 6.861 119.060341 0.319 120.044403 36.125999 120.046928 0.268 120.050316 0.114 120.080734 0.142 121.007462 0.08 121.010674 0.551 121.028465 0.142 121.064804 3.789 122.005959 0.334 122.015144 0.512 123.022957 0.215 124.021561 0.491 124.03083 0.118 124.051895 0.589 125.038582 0.174 126.046425 0.465 128.049423 0.318 129.04483 0.232 130.040039 0.305 132.044434 4.837 132.998108 0.353 133.052216 0.245 134.005966 9.393 134.060059 4.03 135.001205 0.082 135.013794 0.398 135.044144 0.093 136.021637 3.08 137.005661 0.167 139.054245 4.668 140.049515 1.719 140.062103 1.011 141.069916 1.691 146.060013 0.117 147.067841 0.172 148.021561 0.806 148.075592 0.123 149.016891 2.05 149.02948 0.231 149.700531 0.087 149.703812 0.088 149.707275 0.163 149.713715 0.296 149.716461 0.404 149.721878 0.193 149.725784 0.131 149.729004 0.087 150.046478 0.53 151.054306 1.023 152.016541 1.638 152.049438 0.102 152.062088 0.814 153.057281 0.224 153.069885 0.176 154.06514 0.274 158.047516 0.104 161.016907 3.112 164.016449 0.119 164.049576 0.105 165.057312 0.086 166.065262 5.707 167.064651 0.099 167.073074 15.397 168.057114 0.273 168.080887 7.802 169.064972 0.97 169.088928 0.186 170.060181 0.614 170.072723 0.123 173.029663 0.318 173.523041 0.364 173.525864 0.245 173.528961 0.218 173.531113 0.176 174.024841 0.274 176.049423 0.125 177.057419 0.525 178.065323 1.079 179.027588 0.674 179.049271 0.124 179.060669 0.233 179.073151 0.316 180.057327 0.125 180.068161 0.097 180.080963 3.445 181.064987 0.676 181.08873 0.158 182.060272 0.171 185.02951 0.095 185.096359 0.118 186.037399 0.084 187.032715 0.09 192.068405 0.145 194.06015 0.136 195.068054 3.819 195.08049 0.129 196.052597 0.095 196.062164 0.13 196.06514 0.253 196.067444 0.292 196.071945 0.215 196.075806 43.993999 196.08432 0.151 196.086349 0.3 196.089569 0.126 197.029495 0.145 197.059921 0.231 197.083633 3.474 198.037384 0.144 205.076309 0.777 206.060242 0.252 206.084122 0.606 207.068161 0.244 207.091812 0.115 208.076004 3.158 209.083755 1.065 210.037491 0.619 211.045319 0.426 212.053162 5.138 212.107346 0.241 222.037506 0.468 223.032806 0.299 223.04538 0.929 223.086868 0.159 224.040604 1.272 224.070953 3.871 225.078751 4.225 233.071304 0.152 234.079071 0.56 237.048431 0.883 238.032394 0.136 238.056213 0.419 239.040253 0.836 239.064026 5.49 240.048096 2.175 240.079498 0.12 240.083511 0.303 240.087463 0.571 240.102097 100.0 240.113541 0.641 240.116257 0.696 241.104691 0.089 248.040604 0.419 249.04834 0.174 252.035477 0.198 266.05127 0.083 267.042023 0.285 267.045685 0.387 267.051971 0.475 267.058899 48.526001 390.127533 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010140785 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140785 SCANS=11061 78.0466 1.378 79.05426 4.27 91.054169 9.098 93.069931 2.375 95.04911 4.053 104.049683 3.612 105.044632 1.35 107.049118 40.161999 109.010704 1.683 109.064964 1.773 118.04129 5.581 119.036507 1.323 119.049232 4.872 120.044441 13.516 121.064995 4.326 132.044556 6.721 134.060104 5.25 136.021774 3.344 149.017029 2.253 161.017212 2.356 173.52092 1.89 173.528961 1.727 173.531113 1.394 179.027786 1.377 180.081146 1.953 195.068787 1.488 196.075867 20.856001 197.083817 3.714 208.076263 3.329 212.053406 4.339 224.071152 3.478 225.078888 6.116 239.064148 4.921 240.04808 2.398 240.102341 100.0 267.059265 55.715 390.127533 5.312 END IONS BEGIN IONS TITLE=CCMSLIB00010140786 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140786 SCANS=11062 78.0466 3.432 79.05426 10.633 91.054169 22.653999 93.069931 5.913 95.04911 10.091 104.049683 8.992 105.044632 3.361 107.049133 100.0 109.010704 4.19 109.064964 4.415 118.04129 13.895 119.036507 3.295 119.049232 12.131 120.044441 33.653 121.064995 10.771 132.044556 16.733999 134.060104 13.073 136.021774 8.326 149.017029 5.611 161.017212 5.865 173.521515 4.706 179.027786 3.428 180.081146 4.862 195.068787 3.704 196.075867 51.93 197.083817 9.246 208.076263 8.289 212.053406 10.804 224.071152 8.659 225.078888 15.229 239.064453 12.252 240.04808 5.97 240.10231 68.834 267.059113 12.821 END IONS BEGIN IONS TITLE=CCMSLIB00010140787 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140787 SCANS=11063 107.048805 1.709 173.528641 1.727 173.531113 1.394 239.063126 1.453 240.102448 100.0 267.059357 55.715 END IONS BEGIN IONS TITLE=CCMSLIB00010140788 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140788 SCANS=11064 173.520233 2.333 173.529312 2.16 240.102203 100.0 267.059113 38.991001 390.127533 7.561 END IONS BEGIN IONS TITLE=CCMSLIB00010140789 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140789 SCANS=11065 91.053932 19.834999 107.04892 100.0 118.040932 14.255 119.049103 14.643 120.044258 32.250999 196.075668 56.291 197.083923 11.98 212.053299 13.518 225.0784 14.247 239.064728 13.312 240.102325 60.596001 END IONS BEGIN IONS TITLE=CCMSLIB00010140790 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140790 SCANS=11066 173.528641 4.909 240.102463 100.0 267.059418 66.57 END IONS BEGIN IONS TITLE=CCMSLIB00010140791 PEPMASS=390.127 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=MCE-DRUG NAME=JNJ-10229570 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC INCHI=InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3 INCHIAUX=XTHRTBCPBWJYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140791 SCANS=11067 173.520233 5.003 240.102203 100.0 267.059082 56.037998 390.127197 9.489 END IONS BEGIN IONS TITLE=CCMSLIB00010140792 PEPMASS=429.053 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=MCE-DRUG NAME=SB-705498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1 INCHIAUX=JYILLRHXRVTRSH-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140792 SCANS=11068 43.041748 0.231 51.00412 0.193 51.02301 0.161 53.038643 4.924 53.769279 0.236 54.033901 0.48 56.049599 0.269 57.013519 0.163 58.026611 0.212 58.065262 0.801 64.521523 0.218 65.038567 13.768 66.046364 1.417 68.049507 2.813 68.994614 0.489 69.057312 3.028 70.065216 1.924 75.004028 1.869 84.044403 0.594 86.040092 0.239 91.041847 0.905 92.049469 11.256 93.057312 8.034 96.044464 0.821 99.004059 0.322 101.019684 0.741 103.041664 0.169 104.013046 3.446 104.049362 0.478 106.021248 0.198 110.06002 0.451 114.035034 0.192 116.030556 0.406 117.044701 0.296 117.057289 2.066 118.052536 1.246 119.010269 0.207 119.036827 1.523 124.019302 1.159 125.019707 0.42 126.014931 1.241 127.022713 0.302 128.049393 0.287 129.044693 0.358 129.057251 0.254 130.052521 0.507 131.06041 1.585 132.024475 0.177 140.030548 0.326 142.030014 0.177 143.041595 0.159 144.025528 0.568 144.068298 0.807 145.033417 0.306 145.076126 0.994 146.021255 5.405 146.084045 0.597 147.029007 1.01 148.036942 1.437 148.055756 0.458 149.019745 0.246 149.050873 0.181 149.705673 0.191 149.713364 0.379 149.715652 0.704 149.718704 0.419 149.731735 0.176 151.035416 0.433 152.030594 0.625 157.032364 0.164 158.039993 0.193 159.047867 0.291 161.044983 0.492 163.022949 0.303 163.047867 2.682 164.024597 0.445 164.031845 54.345001 164.035446 0.326 164.039948 0.318 166.046356 0.326 167.041656 0.806 169.96048 6.227 170.041245 0.288 171.9758 28.032 171.993027 0.28 172.036957 1.412 173.032349 1.792 173.05098 0.52 173.51709 0.364 173.521667 0.348 173.524292 0.592 173.526978 0.288 173.531158 0.36 174.052704 0.667 175.048019 8.119 175.066635 0.559 176.030731 0.445 177.038589 2.824 178.033844 0.48 178.047043 0.979 179.018997 0.245 179.041641 1.634 180.049545 0.178 183.029205 0.23 185.044968 0.421 186.052765 2.285 187.047989 12.431 188.068436 0.8 189.063583 0.265 191.042892 5.035 193.057419 0.208 195.072968 0.815 197.955414 1.431 198.05275 3.536 199.047852 10.948 200.055771 14.564 200.061371 0.162 201.063614 0.242 202.05899 0.409 203.079453 0.617 204.074677 1.265 213.063736 14.734 214.071579 0.327 215.03006 0.541 215.067017 0.524 215.069489 0.373 215.074829 0.409 215.079346 74.535004 215.089005 0.299 215.091324 0.423 230.053986 2.231 230.090225 2.272 232.051636 0.345 232.088425 0.209 232.092102 0.603 232.10582 100.0 232.116791 0.292 232.119522 0.695 232.123459 0.249 240.074615 3.172 258.020752 0.437 258.068878 0.65 258.072205 0.595 258.085022 99.065002 258.0979 0.403 258.100952 0.662 258.10556 0.332 258.148621 0.523 429.053406 5.225 END IONS BEGIN IONS TITLE=CCMSLIB00010140793 PEPMASS=429.053 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=MCE-DRUG NAME=SB-705498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1 INCHIAUX=JYILLRHXRVTRSH-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140793 SCANS=11069 53.038719 1.655 53.768417 0.316 58.065262 1.075 65.038834 0.498 68.049591 1.349 69.057297 0.905 70.065224 2.582 84.044411 0.349 91.041847 1.215 92.049568 1.653 93.057449 3.58 96.044601 0.452 117.057281 0.515 119.036827 2.043 131.06073 0.683 145.076263 0.794 146.021881 0.421 146.084503 0.701 148.037216 1.005 161.045502 0.305 163.047974 2.158 164.03215 17.931 167.04213 0.303 169.96048 8.355 171.975952 17.48 171.993027 0.376 173.032516 2.404 173.51709 0.488 173.527985 0.301 173.531158 0.483 174.052902 0.814 175.048248 10.892 175.066025 0.532 178.048187 0.315 186.053177 2.058 187.048248 16.677 188.069214 0.628 191.043198 4.712 195.072906 1.093 197.955414 1.92 198.05307 4.744 199.048218 1.484 200.056107 13.099 202.059128 0.427 203.079727 0.507 204.074875 1.697 213.064011 9.618 214.071304 0.336 215.03006 0.726 215.07959 100.0 230.054382 1.138 230.090378 1.36 232.051636 0.463 232.105896 74.014 240.074692 1.495 258.020752 0.586 258.085175 82.568001 258.148621 0.702 429.053406 7.011 END IONS BEGIN IONS TITLE=CCMSLIB00010140794 PEPMASS=429.053 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=MCE-DRUG NAME=SB-705498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1 INCHIAUX=JYILLRHXRVTRSH-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140794 SCANS=11070 53.038719 1.655 53.768417 0.316 58.065262 1.075 65.038834 0.498 68.049591 1.349 69.057297 0.905 70.065247 2.582 84.044411 0.349 91.041847 1.215 92.049568 1.653 93.057449 3.58 96.044601 0.452 117.057281 0.515 119.036827 2.043 131.06073 0.683 145.076263 0.794 146.021881 0.421 146.084503 0.701 148.037216 1.005 161.045502 0.305 163.047974 2.158 164.03215 17.931 167.04213 0.303 169.96048 8.355 171.976151 11.646 171.993027 0.376 173.032516 2.404 173.527985 0.301 174.052902 0.814 175.048233 10.892 175.066025 0.532 178.048187 0.315 186.053177 2.058 187.048248 16.677 188.069214 0.628 191.043198 4.712 195.072906 1.093 197.955475 1.92 198.05307 4.744 199.048218 1.484 200.056107 13.099 202.059128 0.427 203.079727 0.507 204.075043 1.697 213.064041 9.618 214.071304 0.336 215.03006 0.726 215.079666 100.0 230.054306 1.138 230.090591 1.36 232.106293 3.895 240.074966 1.495 258.085541 4.508 END IONS BEGIN IONS TITLE=CCMSLIB00010140795 PEPMASS=429.053 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=MCE-DRUG NAME=SB-705498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1 INCHIAUX=JYILLRHXRVTRSH-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140795 SCANS=11071 70.065163 1.182 171.975906 21.443001 173.531158 0.592 175.04834 1.359 187.048218 1.186 197.955261 1.031 204.074585 1.136 213.063705 1.209 215.079391 38.457001 230.054581 0.563 230.089996 0.973 232.105927 90.793999 240.073959 0.695 258.020752 0.719 258.085205 100.0 258.148438 0.752 429.052765 0.874 END IONS BEGIN IONS TITLE=CCMSLIB00010140796 PEPMASS=429.053 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=MCE-DRUG NAME=SB-705498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1 INCHIAUX=JYILLRHXRVTRSH-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140796 SCANS=11072 171.975769 11.25 173.51709 0.591 215.079391 5.642 232.051636 0.561 232.105835 87.821999 258.085144 100.0 258.148804 0.851 429.053467 8.491 END IONS BEGIN IONS TITLE=CCMSLIB00010140797 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140797 SCANS=11073 42.03392 0.261 44.049557 1.428 50.577145 0.926 50.580124 0.641 51.022968 0.413 52.578152 0.688 52.581448 0.528 53.002277 0.242 53.038651 0.393 55.017891 17.709999 55.020542 0.245 55.029118 0.283 55.054272 1.286 56.049515 1.791 58.065147 0.638 65.038574 1.485 67.054222 4.823 68.049461 0.748 69.033371 0.369 69.069954 0.343 70.065117 2.307 72.044357 2.496 72.521088 0.274 72.525017 0.229 77.038635 0.797 78.046379 0.325 79.054199 19.540001 79.058754 0.371 80.049446 5.149 81.057426 0.353 81.069847 1.675 82.065117 5.783 82.070847 0.202 83.07299 0.292 83.085419 0.23 84.04438 5.176 84.050262 0.242 84.080818 0.565 88.030746 0.377 91.05423 4.404 93.033669 0.234 93.057304 0.13 93.06321 0.293 93.069885 6.924 94.065125 1.835 95.049126 5.497 95.08551 12.102 95.095749 0.217 96.080772 8.826 98.059975 0.72 98.096504 0.605 102.046371 0.149 103.054176 0.587 104.049393 0.223 105.044708 0.662 105.069908 10.735 106.065186 0.297 107.048584 0.324 107.072815 0.464 107.085526 16.999001 107.094177 0.315 108.080803 0.879 109.064796 0.772 109.101318 0.201 110.015129 0.145 110.060059 0.213 110.09642 2.022 111.043999 0.955 112.112076 16.975 112.119385 0.259 114.033844 1.263 114.046425 0.32 115.041664 1.392 115.054207 0.773 117.070267 0.215 119.060753 0.244 119.085464 0.322 120.080803 1.853 121.089226 0.258 122.01516 0.27 122.047241 0.338 122.096451 36.223 123.080559 0.204 124.112106 25.632 128.049393 0.229 129.044739 1.508 131.049255 0.146 132.057007 0.388 136.075638 0.798 136.112518 0.325 138.091293 0.464 139.054184 0.274 140.049438 0.877 140.06218 0.154 141.044693 0.323 141.05748 0.648 141.069916 1.027 142.041275 0.276 142.052567 9.97 148.076065 0.217 149.70108 0.144 149.709213 0.302 149.713501 0.409 149.716309 1.167 149.719788 0.248 149.723831 0.269 149.731354 0.207 150.046402 1.179 150.091248 0.849 152.062042 1.375 153.069839 1.748 156.044296 0.181 156.055649 0.465 157.039658 3.186 157.063568 0.465 158.047501 0.381 159.043961 0.186 159.055496 0.261 159.079147 0.534 161.038589 0.149 163.05426 0.384 164.049454 0.189 164.062088 0.208 164.107071 0.498 165.069946 0.801 166.065231 0.438 166.077774 0.145 166.122787 35.227001 168.055862 1.48 169.052124 0.792 169.06398 4.644 170.047577 5.031 170.071915 0.279 171.055191 0.32 171.078796 0.512 173.518051 0.352 173.52121 0.519 173.523849 0.563 173.526825 0.565 173.531326 0.371 174.046555 0.343 175.041763 0.147 176.06218 3.274 176.107254 1.752 177.05748 0.558 177.070114 0.28 178.065308 0.752 178.07785 2.135 178.12294 13.717 179.060547 0.262 179.073074 0.628 179.085602 0.798 180.056976 0.192 180.080917 2.27 181.064911 4.176 183.080154 0.249 184.050629 0.648 185.034607 0.255 185.05864 0.319 186.066132 0.264 187.07431 0.464 189.069885 0.567 190.065216 1.014 191.073074 0.188 193.052292 0.432 194.072662 0.228 196.050583 0.354 196.075592 0.192 197.05809 0.877 197.072342 0.823 198.066315 1.539 199.074112 0.318 205.064972 1.232 205.076172 3.06 206.060242 3.348 206.072723 0.487 206.084 1.036 207.068085 0.886 207.080658 0.981 207.091782 0.151 208.075775 2.242 212.045502 0.768 220.075897 2.811 221.059845 0.355 222.055405 0.215 222.067688 0.447 223.086685 0.661 224.081619 0.843 226.097839 1.326 233.070847 1.088 234.068024 1.691 234.078903 4.114 234.091492 0.427 235.075562 0.515 235.086746 1.614 236.070847 0.669 244.075958 0.167 252.086624 0.227 252.113266 1.727 261.066528 1.132 262.074066 2.314 262.086456 0.183 262.099426 0.51 263.081482 1.628 264.113495 3.008 272.082123 0.467 274.097717 0.829 278.057312 0.284 278.092926 12.937 280.108459 3.902 288.113434 0.477 290.016449 0.66 290.032898 0.472 290.092865 100.0 290.111755 0.235 290.154144 0.533 290.168823 0.761 290.189636 0.224 291.094757 0.312 292.108612 3.279 304.108582 1.805 308.103485 19.614 314.093658 0.488 316.108704 0.928 318.123474 0.308 328.145386 0.221 330.160736 0.299 332.103424 1.018 340.144562 0.207 342.122162 0.202 344.140442 1.032 354.160217 0.232 356.139069 0.481 358.155334 0.389 366.160645 0.278 370.157135 0.215 372.170868 3.46 383.18576 0.304 384.171387 2.896 401.19809 2.493 455.207367 41.681 472.233734 8.745 473.217682 32.724998 END IONS BEGIN IONS TITLE=CCMSLIB00010140798 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140798 SCANS=11074 42.033981 0.261 44.049572 1.428 50.577145 0.926 50.580124 0.641 51.022892 0.26 52.578152 0.688 52.581448 0.528 53.002277 0.242 53.038727 0.303 55.017899 17.709999 55.020542 0.245 55.054291 1.286 56.049545 1.791 58.065201 0.302 65.038597 1.348 67.05423 4.823 68.049461 0.748 69.033371 0.369 69.069954 0.343 70.065125 2.307 72.044357 2.496 72.521088 0.274 72.525017 0.229 77.038872 0.37 79.054207 19.540001 79.058754 0.371 80.049446 5.149 81.057487 0.353 81.069855 1.675 82.065125 5.783 82.070847 0.202 83.07299 0.292 83.085442 0.23 84.04438 5.176 84.050262 0.242 84.080856 0.565 91.054245 4.404 93.033852 0.234 93.06321 0.293 93.069885 6.924 94.06514 1.835 95.049133 2.056 95.085518 12.102 95.095749 0.217 96.080772 8.826 98.060005 0.72 98.096504 0.605 103.054176 0.587 105.044632 0.326 105.069908 10.735 106.065414 0.259 107.048584 0.324 107.072739 0.464 107.085526 16.999001 107.094177 0.315 108.080803 0.879 109.064804 0.772 109.101318 0.201 110.060059 0.213 110.09642 2.022 111.043953 0.955 112.112099 16.975 112.119385 0.259 117.070267 0.215 119.060753 0.244 119.085464 0.322 120.080803 1.853 121.089226 0.258 122.047241 0.338 122.096466 36.223 123.080559 0.204 124.112137 25.632 136.075638 0.798 136.112518 0.325 138.091293 0.464 141.05806 0.273 141.070129 0.212 142.052765 0.71 148.076065 0.217 150.091248 0.849 156.055679 0.226 159.079147 0.534 164.107071 0.498 166.122818 35.227001 169.051849 0.442 169.064392 0.701 170.047592 5.031 170.071915 0.279 171.055191 0.32 171.078796 0.512 173.518051 0.352 173.520523 0.519 173.527878 0.565 173.531326 0.371 176.107254 1.752 178.12294 13.717 179.085602 0.353 180.081116 0.208 183.080154 0.249 184.05072 0.648 185.058563 0.319 186.066132 0.264 187.07431 0.464 196.050507 0.354 197.0578 0.877 197.072342 0.823 198.066315 1.539 199.074112 0.318 205.064606 0.264 207.081039 0.594 208.075577 0.776 212.045517 0.768 220.075882 2.811 222.067947 0.234 223.086685 0.661 224.081619 0.843 226.097839 1.326 233.070267 0.834 234.069946 0.472 235.086746 1.614 236.070831 0.669 252.086624 0.227 252.113266 1.727 261.06662 1.132 262.075073 0.754 262.099426 0.51 263.081482 1.628 264.113495 3.008 272.082123 0.467 274.097717 0.829 278.057312 0.284 278.092926 12.937 280.108459 3.902 288.113434 0.477 290.016449 0.66 290.032898 0.472 290.092987 100.0 290.154144 0.533 290.168823 0.761 290.189636 0.224 291.094757 0.312 292.108612 3.279 304.108582 1.805 308.103485 19.614 314.093658 0.488 316.108704 0.928 318.123474 0.308 328.145386 0.221 330.160736 0.299 332.103424 1.018 340.144562 0.207 342.122162 0.202 344.140442 1.032 354.160217 0.232 356.139069 0.481 358.155334 0.389 366.160645 0.278 370.157135 0.215 372.170868 3.46 383.18576 0.304 384.171387 2.896 401.19809 2.493 455.207367 41.681 472.233734 8.745 473.217682 32.724998 END IONS BEGIN IONS TITLE=CCMSLIB00010140799 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140799 SCANS=11075 173.531326 54.91 455.208832 100.0 473.219574 67.885002 END IONS BEGIN IONS TITLE=CCMSLIB00010140800 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140800 SCANS=11076 42.033981 0.261 44.04958 1.428 51.022892 0.26 53.002277 0.242 53.038727 0.303 55.017906 17.709999 55.020542 0.245 55.054291 1.286 56.049538 1.791 58.065201 0.302 65.038597 1.348 67.054237 4.823 68.049461 0.748 69.033371 0.369 69.069954 0.343 70.065125 2.307 72.044357 2.496 72.521088 0.274 72.525017 0.229 77.038872 0.37 79.054214 19.540001 79.058754 0.371 80.049454 5.149 81.057487 0.353 81.06987 1.675 82.065132 5.783 82.070847 0.202 83.07299 0.292 83.085442 0.23 84.044403 5.176 84.050262 0.242 84.080856 0.565 91.054245 4.404 93.033852 0.234 93.06321 0.293 93.069885 6.924 94.06514 1.835 95.049133 2.056 95.085533 12.102 95.095749 0.217 96.08078 8.826 98.060013 0.616 98.096458 0.575 103.054176 0.587 105.044632 0.326 105.069916 10.735 106.065414 0.259 107.048584 0.324 107.072739 0.464 107.085533 11.041 107.094177 0.315 108.080765 0.879 109.064804 0.772 109.101318 0.201 110.060059 0.213 110.096458 2.022 111.043953 0.955 112.112099 16.975 112.119385 0.259 117.070267 0.215 119.060753 0.244 119.085464 0.322 120.080872 1.853 121.089226 0.258 122.047241 0.338 122.096466 36.223 123.080559 0.204 124.112137 25.632 136.075607 0.798 136.112228 0.263 138.091293 0.464 141.05806 0.273 141.070129 0.212 142.052765 0.71 148.076065 0.217 150.091187 0.849 156.055679 0.226 159.079147 0.534 164.107193 0.205 166.122787 13.859 169.051849 0.442 169.064392 0.701 170.047607 5.031 170.071915 0.279 171.055191 0.32 171.078796 0.512 173.520523 0.519 176.107056 0.92 178.122864 3.882 179.085602 0.353 180.081116 0.208 183.080154 0.249 184.05072 0.648 185.058563 0.319 186.066132 0.264 187.07431 0.464 196.050507 0.354 197.0578 0.877 197.072342 0.823 198.066315 1.539 199.074112 0.318 205.064606 0.264 207.081039 0.594 208.075577 0.776 212.045517 0.768 220.075912 2.811 222.067947 0.234 223.086685 0.661 224.081619 0.843 226.097687 1.163 233.070267 0.834 234.069946 0.472 235.086746 1.614 236.070831 0.669 252.086624 0.227 252.113297 1.727 261.06662 1.132 262.075073 0.754 262.099426 0.51 263.081482 1.628 264.113373 3.008 272.082123 0.467 274.097717 0.829 278.057312 0.284 278.092773 12.13 280.108398 3.902 288.113434 0.477 290.016266 0.66 290.03244 0.472 290.092896 100.0 290.154144 0.533 290.169128 0.761 290.189636 0.224 291.094757 0.312 292.108459 3.279 304.108337 1.805 308.103363 19.614 314.092743 0.364 316.108582 0.928 318.123657 0.291 328.145386 0.221 330.160736 0.299 332.103058 0.427 340.144562 0.207 342.122162 0.202 344.139923 1.032 354.160217 0.232 356.139069 0.481 358.155334 0.389 366.160645 0.278 370.157135 0.215 372.170502 1.308 384.171448 1.17 401.198029 0.73 455.207916 1.144 473.215912 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010140801 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140801 SCANS=11077 50.577106 2.221 50.580124 1.537 52.578152 1.651 52.581448 1.267 166.122055 0.729 173.518051 0.845 173.528748 1.117 290.093964 1.371 455.207062 100.0 472.233734 20.981001 473.217529 78.513 END IONS BEGIN IONS TITLE=CCMSLIB00010140802 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140802 SCANS=11078 44.049541 0.418 50.577267 0.337 55.017879 5.984 56.049595 0.351 67.054207 1.379 70.065132 0.792 72.04435 2.557 79.054184 13.318 80.049431 1.354 81.069809 0.617 82.065086 1.789 84.04435 4.643 91.054237 1.089 93.069901 2.143 95.085495 8.017 96.080757 2.127 98.059998 0.796 98.096542 0.668 105.069893 3.492 107.085518 18.792 108.080902 0.352 110.096352 1.398 112.112091 10.591 120.080597 0.703 122.096466 20.065001 124.112129 23.400999 136.075668 0.811 136.112747 0.36 150.091324 0.713 164.107025 0.551 166.122833 38.944 170.047394 0.423 173.527161 0.625 176.107361 1.937 178.122971 15.165 220.075562 0.326 226.097961 1.466 252.11319 0.576 264.113708 1.706 278.093079 14.302 280.108582 1.597 290.016663 0.669 290.033356 0.505 290.093109 100.0 290.168427 0.661 292.108795 2.865 304.108948 1.266 308.103638 14.567 314.09433 0.54 316.109009 0.434 318.123322 0.341 332.103577 1.125 344.142029 0.375 372.171021 3.825 383.18576 0.336 384.171356 3.201 401.19809 2.756 455.208038 17.93 473.218292 9.383 END IONS BEGIN IONS TITLE=CCMSLIB00010140803 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140803 SCANS=11079 42.033981 0.261 44.04958 1.428 51.022892 0.26 53.002277 0.242 53.038727 0.303 55.017906 17.709999 55.020542 0.245 55.054291 1.286 56.049538 1.791 58.065201 0.302 65.038597 1.348 67.054237 4.823 68.049461 0.748 69.033371 0.369 69.069954 0.343 70.065125 2.307 72.044357 2.496 72.521088 0.274 72.525017 0.229 77.038872 0.37 79.054214 19.540001 79.058754 0.371 80.049454 5.149 81.057487 0.353 81.06987 1.675 82.065132 5.783 82.070847 0.202 83.07299 0.292 83.085442 0.23 84.044403 5.176 84.050262 0.242 84.080856 0.565 91.054245 4.404 93.033852 0.234 93.06321 0.293 93.069885 6.924 94.06514 1.835 95.049133 2.056 95.085533 12.102 95.095749 0.217 96.08078 8.826 98.060013 0.616 98.096458 0.575 103.054176 0.587 105.044632 0.326 105.069916 10.735 106.065414 0.259 107.048584 0.324 107.072739 0.464 107.085533 11.041 107.094177 0.315 108.080765 0.879 109.064804 0.772 109.101318 0.201 110.060059 0.213 110.096458 2.022 111.043953 0.955 112.112091 16.975 112.119385 0.259 117.070267 0.215 119.060753 0.244 119.085464 0.322 120.080872 1.853 121.089226 0.258 122.047241 0.338 122.096458 36.223 123.080559 0.204 124.112129 25.632 136.075607 0.798 136.112228 0.263 138.091293 0.464 141.05806 0.273 141.070129 0.212 142.052765 0.71 148.076065 0.217 150.091187 0.849 156.055679 0.226 159.079147 0.534 164.107193 0.205 166.122787 13.859 169.051849 0.442 169.064392 0.701 170.047607 5.031 170.071915 0.279 171.055191 0.32 171.078796 0.512 173.521271 0.519 176.107056 0.92 178.122864 3.882 179.085602 0.353 180.081116 0.208 183.080154 0.249 184.05072 0.648 185.058563 0.319 186.066132 0.264 187.07431 0.464 196.050507 0.354 197.0578 0.877 197.072342 0.823 198.066315 1.539 199.074112 0.318 205.064606 0.264 207.081039 0.594 208.075577 0.776 212.045517 0.768 220.075912 2.811 222.067947 0.234 223.086685 0.661 224.081619 0.843 226.097687 1.163 233.070267 0.834 234.069946 0.472 235.086746 1.614 236.070831 0.669 252.086624 0.227 252.113297 1.727 261.06662 1.132 262.075073 0.754 262.099426 0.51 263.081482 1.628 264.113373 3.008 272.082123 0.467 274.097717 0.829 278.057312 0.284 278.092773 12.13 280.108398 3.902 288.113434 0.477 290.016266 0.66 290.03244 0.472 290.092865 100.0 290.154144 0.533 290.169128 0.761 290.189636 0.224 291.094757 0.312 292.108459 3.279 304.108337 1.805 308.103333 19.614 314.092743 0.364 316.108582 0.928 318.123657 0.291 328.145386 0.221 330.160736 0.299 332.103058 0.427 340.144562 0.207 342.122162 0.202 344.139923 1.032 354.160217 0.232 356.139069 0.481 358.155334 0.389 366.160645 0.278 370.157135 0.215 372.170502 1.308 384.171448 1.17 401.198029 0.73 455.207916 1.144 473.215912 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010140804 PEPMASS=472.234 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=MCE-DRUG NAME=BGB-3111 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140804 SCANS=11080 50.577106 2.221 50.580124 1.537 52.578152 1.651 52.581448 1.267 166.122055 0.729 173.528748 1.117 290.093964 1.371 455.207031 100.0 472.233734 20.981001 473.217468 78.513 END IONS BEGIN IONS TITLE=CCMSLIB00010140805 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140805 SCANS=11081 40.343609 0.37 40.345734 0.277 42.033924 3.086 44.049564 1.834 46.065243 0.141 50.01516 1.279 51.022964 40.84 51.025196 0.188 53.038616 2.217 54.796219 0.164 54.799385 0.095 55.017826 0.086 56.049488 1.308 57.008812 0.135 58.028732 0.205 58.06514 0.642 60.04435 0.159 61.355503 0.122 61.359142 0.137 65.038612 0.078 67.041672 0.142 67.054169 0.056 68.049446 0.804 69.057266 0.666 70.064949 2.215 75.022964 0.086 77.038559 33.661999 77.040581 0.635 78.033829 0.058 78.046402 0.064 79.054375 0.077 80.049553 0.099 81.033524 0.162 81.05722 0.133 82.065109 1.63 83.07299 0.27 84.080612 1.134 89.038582 0.174 91.054169 1.566 94.064972 9.086 94.071434 0.13 95.049118 31.190001 95.052116 0.518 95.072792 2.785 96.044418 0.056 97.053375 0.079 102.046379 0.35 103.041672 0.093 103.054207 4.433 104.025925 0.066 104.049484 0.322 105.02459 0.307 105.026993 0.166 105.029358 0.545 105.033447 100.0 105.036858 0.887 105.039223 0.376 105.042221 1.244 105.044891 5.038 105.050392 1.005 105.054565 0.313 105.059647 0.193 105.069458 0.187 112.075615 0.602 114.046516 0.097 115.054268 9.884 115.056313 0.103 115.05912 0.099 116.049515 0.059 116.062057 0.731 117.057259 0.381 117.069794 0.364 118.065102 6.814 119.072906 0.078 122.060204 0.294 122.999657 0.367 124.007423 0.136 125.015251 0.374 126.046417 0.183 127.054214 0.598 128.049545 0.204 128.062042 6.193 128.064499 0.085 129.010147 0.135 129.057236 0.18 129.069901 8.878 129.072525 0.082 130.065155 0.199 130.077667 0.076 131.072983 0.202 131.085556 1.335 132.080811 0.239 134.060257 0.151 136.007492 0.332 136.075729 0.808 137.015289 0.159 138.023132 0.169 139.005798 0.091 141.069977 0.104 142.065125 0.329 143.072983 0.819 143.085587 0.408 144.080765 2.311 145.064819 0.981 145.088577 0.786 146.976257 0.167 148.075775 0.468 149.01535 4.908 149.019012 0.072 149.700546 0.059 149.706177 0.112 149.715744 0.61 149.717804 0.45 149.721451 0.159 149.728806 0.113 150.010864 0.088 150.023163 6.985 150.02684 0.059 151.03096 0.123 154.065109 0.081 155.060425 0.488 156.080811 1.673 157.088638 4.846 158.096527 1.329 158.97641 6.297 160.112259 0.125 162.023224 1.444 162.09166 0.14 163.031052 1.828 164.026276 1.014 164.038864 6.467 164.042847 0.064 165.034149 1.218 166.042145 0.083 167.026184 0.099 167.049789 1.039 170.976501 0.261 172.112183 0.261 172.992111 0.18 173.51622 0.157 173.519409 0.242 173.521576 0.148 173.524567 0.354 173.526733 0.148 173.531036 0.197 173.53418 0.118 174.127853 2.755 176.026489 0.103 176.039093 0.231 177.021729 0.106 177.034164 1.046 178.042023 1.33 179.026031 0.109 179.049835 0.064 182.976654 0.127 183.971878 0.241 184.979691 0.189 184.992157 1.641 185.987396 0.371 186.995209 0.083 188.003494 0.158 189.02153 0.106 190.042007 0.491 190.122711 4.79 191.049835 3.454 191.08577 0.377 192.057571 6.758 193.06543 9.098 195.984192 0.106 196.992203 0.604 197.987381 0.407 198.128036 0.401 198.99527 0.199 199.007904 5.343 200.003174 0.253 200.062363 0.08 202.018677 0.824 202.077957 0.512 202.122604 0.093 203.08577 1.334 205.101486 0.101 210.995377 0.215 212.003128 0.591 213.011063 0.998 214.019012 0.264 214.055145 0.144 216.0345 0.136 217.088776 0.098 219.104507 0.117 226.01889 2.631 226.054688 0.126 227.026581 0.183 227.981888 0.24 228.017014 0.186 228.021042 0.461 228.023788 0.301 228.034439 66.446999 228.041672 0.075 228.045044 0.276 228.047653 0.414 228.05127 0.114 228.087967 0.235 229.037979 0.06 230.050308 1.226 238.054688 1.406 240.034668 0.16 242.050278 0.889 252.034821 0.4 252.058044 0.067 253.065567 0.927 254.050537 2.956 254.073273 0.178 266.153717 0.218 267.081207 0.186 274.01889 0.089 287.02655 0.109 288.034668 1.226 289.042328 0.386 292.169769 0.206 302.050201 0.186 304.057526 0.07 304.065918 7.592 306.044861 1.297 320.060913 2.229 332.060333 1.703 334.076447 2.262 358.112396 2.751 363.102295 17.201 417.148682 0.12 462.139069 0.128 493.17984 6.586 552.217407 7.482 END IONS BEGIN IONS TITLE=CCMSLIB00010140806 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140806 SCANS=11082 40.343609 0.37 40.345734 0.277 44.049427 0.411 50.015137 0.299 51.022896 0.913 53.038532 0.491 54.796219 0.164 54.799385 0.095 56.049377 1.308 58.028652 0.205 58.065037 0.453 60.04435 0.159 61.355503 0.122 61.359142 0.137 68.049271 0.573 69.057137 0.557 70.064949 2.215 77.03849 1.836 81.05719 0.133 82.064964 0.325 84.080612 1.134 91.054077 1.21 94.064972 9.086 94.071434 0.13 95.048988 8.215 95.072792 2.785 103.054161 0.537 105.02459 0.307 105.033356 100.0 105.040245 0.095 105.042328 1.244 105.046181 1.602 105.050392 1.005 105.054565 0.313 105.059647 0.193 105.069458 0.187 112.075615 0.602 115.054352 0.147 117.069733 0.364 118.065018 0.536 122.060211 0.195 128.062012 0.475 129.069855 0.604 131.085556 1.335 132.080856 0.239 134.060272 0.107 136.075684 0.808 143.085587 0.408 144.080673 0.159 145.064667 0.166 148.075729 0.468 149.714005 0.201 150.023026 0.175 158.096741 0.134 158.976425 3.094 160.112259 0.125 162.0233 0.405 162.091797 0.137 163.031082 1.556 164.038864 3.479 170.976654 0.127 172.112183 0.261 172.99202 0.18 173.51622 0.157 173.519409 0.242 173.525162 0.265 173.531036 0.197 173.53418 0.118 174.127853 2.755 176.039154 0.231 184.992126 0.314 188.003494 0.158 190.122711 4.79 191.049942 0.179 192.05777 0.18 193.065689 1.115 196.992294 0.604 198.128036 0.401 199.008011 5.343 200.003387 0.243 202.122604 0.093 213.01181 0.283 214.01915 0.243 214.055145 0.144 226.019409 0.581 227.981888 0.24 228.034561 33.279999 228.087967 0.235 230.050354 1.226 240.034668 0.16 242.050415 0.525 252.034821 0.4 254.050537 2.956 266.153717 0.218 292.169769 0.206 304.065887 6.243 306.044861 1.297 320.061035 2.229 332.060333 1.703 334.076477 2.262 358.112396 2.751 363.102295 17.201 417.148682 0.12 462.139069 0.128 493.17984 6.586 552.217407 7.482 END IONS BEGIN IONS TITLE=CCMSLIB00010140807 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140807 SCANS=11083 44.049427 0.411 50.015137 0.299 51.022896 0.913 53.038532 0.491 56.049377 1.308 58.028652 0.205 58.064995 0.453 60.04435 0.159 68.049271 0.573 69.057137 0.557 70.064949 2.215 77.03849 1.836 81.05719 0.133 82.064964 0.325 84.080612 1.134 91.054077 1.21 94.064972 9.086 94.071434 0.13 95.048988 8.215 95.072792 2.785 103.054161 0.537 105.02459 0.307 105.033356 100.0 105.042328 1.244 105.046181 1.602 105.050392 1.005 105.054565 0.313 105.059647 0.193 105.069458 0.187 112.075615 0.602 115.054352 0.147 117.069733 0.364 118.065018 0.536 122.060211 0.195 128.062012 0.475 129.069855 0.604 131.085556 1.335 132.080856 0.239 136.075592 0.808 143.085556 0.408 144.080673 0.159 145.064667 0.166 148.075729 0.468 150.023026 0.175 158.096741 0.134 158.976425 3.094 160.112259 0.125 162.0233 0.405 162.091797 0.137 163.031082 1.556 164.038864 3.479 170.976654 0.127 172.112183 0.261 172.99202 0.18 173.519409 0.242 174.127991 1.64 176.039154 0.231 184.992126 0.314 188.003494 0.158 190.122925 1.749 191.049942 0.179 192.05777 0.18 193.065689 1.115 196.992294 0.604 198.128036 0.401 199.008011 5.343 200.003387 0.243 213.01181 0.283 214.01915 0.243 214.055145 0.144 226.019409 0.581 227.981888 0.24 228.03479 33.279999 228.087967 0.235 230.050537 1.226 240.034668 0.16 242.050644 0.525 252.034821 0.4 254.050537 2.956 292.17038 0.206 304.066681 1.351 320.061584 2.12 332.061981 0.129 334.07724 1.597 358.113586 1.197 END IONS BEGIN IONS TITLE=CCMSLIB00010140808 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140808 SCANS=11084 40.343609 1.773 40.345734 1.33 54.796219 0.788 54.799385 0.457 58.065197 0.568 105.033432 28.23 105.040245 0.458 134.060272 0.513 136.076263 0.603 143.085709 0.618 173.524689 1.269 173.531036 0.944 174.127808 13.212 190.122681 22.972 202.122604 0.445 228.03421 100.0 230.049652 1.536 242.049957 1.286 254.050674 0.613 266.153717 1.046 292.168793 0.626 304.065735 29.944 306.044861 6.221 320.060486 10.688 332.060425 8.168 334.075928 10.847 358.111938 13.192 363.102264 82.497002 417.148682 0.574 462.139069 0.615 493.179565 31.586 552.216431 7.933 END IONS BEGIN IONS TITLE=CCMSLIB00010140809 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140809 SCANS=11085 61.355503 1.626 61.359142 1.825 105.033134 2.521 149.714005 2.69 173.51622 2.103 173.525726 2.968 173.53418 1.579 174.12738 3.287 190.122345 7.655 228.034073 14.561 304.065613 11.806 332.058807 3.219 334.076324 3.1 358.111633 2.719 363.102448 30.809 493.180328 52.120998 552.217651 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140810 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140810 SCANS=11086 44.049427 0.411 50.015137 0.299 51.022896 0.913 53.038532 0.491 56.049377 1.308 58.028652 0.205 58.064995 0.453 60.04435 0.159 68.049271 0.573 69.057137 0.557 70.064949 2.215 77.03849 1.836 81.05719 0.133 82.064964 0.325 84.080612 1.134 91.054077 1.21 94.064972 9.086 94.071434 0.13 95.048988 8.215 95.072792 2.785 103.054161 0.537 105.02459 0.307 105.033356 100.0 105.040764 1.119 105.042328 1.244 105.046181 1.602 105.050392 1.005 105.054565 0.313 105.059647 0.193 105.069458 0.187 112.075615 0.602 115.054352 0.147 117.069733 0.364 118.065018 0.536 122.060211 0.195 128.062012 0.475 129.069855 0.604 131.085556 1.335 132.080856 0.239 136.075592 0.808 143.085556 0.408 144.080673 0.159 145.064667 0.166 148.075729 0.468 150.023026 0.175 158.096741 0.134 158.976425 3.094 160.112259 0.125 162.0233 0.405 162.091797 0.137 163.031082 1.556 164.038864 3.479 170.976654 0.127 172.112183 0.261 172.99202 0.18 173.520233 0.242 174.127991 1.64 176.039154 0.231 184.992126 0.314 188.003494 0.158 190.122925 1.749 191.049942 0.179 192.05777 0.18 193.065689 1.115 196.992294 0.604 198.128036 0.401 199.008011 5.343 200.003387 0.243 213.01181 0.283 214.01915 0.243 214.055145 0.144 226.019409 0.581 227.981888 0.24 228.03479 33.279999 228.087967 0.235 230.050537 1.226 240.034668 0.16 242.050644 0.525 252.034821 0.4 254.050537 2.956 292.17038 0.206 304.066681 1.351 320.061584 2.12 332.061981 0.129 334.07724 1.597 358.113586 1.197 END IONS BEGIN IONS TITLE=CCMSLIB00010140811 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140811 SCANS=11087 40.343609 1.773 40.345734 1.33 54.796219 0.788 54.799385 0.457 58.065197 0.568 105.033432 28.23 105.040245 0.458 134.060272 0.513 136.076263 0.603 143.085709 0.618 173.524689 1.269 174.127808 13.212 190.122681 22.972 202.122604 0.445 228.03421 100.0 230.049652 1.536 242.049957 1.286 254.050674 0.613 266.153717 1.046 292.168793 0.626 304.065735 29.944 306.044861 6.221 320.060486 10.688 332.060425 8.168 334.075928 10.847 358.111938 13.192 363.102264 82.497002 417.148682 0.574 462.139069 0.615 493.179565 31.586 552.216431 7.933 END IONS BEGIN IONS TITLE=CCMSLIB00010140812 PEPMASS=552.218 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=MCE-DRUG NAME=Saredutant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1 INCHIAUX=PGKXDIMONUAMFR-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140812 SCANS=11088 61.355503 1.626 61.359142 1.825 105.033134 2.521 149.714005 2.69 173.51622 2.103 173.53418 1.579 174.12738 3.287 190.122345 7.655 228.034073 14.561 304.065613 11.806 332.058807 3.219 334.076324 3.1 358.111633 2.719 363.102448 30.809 493.180328 52.120998 552.217651 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140813 PEPMASS=230.175 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=MCE-DRUG NAME=Icaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140813 SCANS=11089 41.038616 2.493 42.033852 0.215 43.01783 0.398 43.05423 0.512 44.04948 2.419 44.05164 0.069 45.033463 0.37 51.022949 0.084 53.013451 0.029 53.038582 0.881 55.028942 0.133 55.054211 10.137 55.056973 0.137 56.049458 3.87 56.05418 0.049 57.03344 0.762 57.06982 1.432 58.065037 0.151 65.038544 1.686 66.046524 0.03 67.049271 0.064 67.054123 15.933 67.057556 0.345 67.060417 0.263 67.064987 0.085 68.049423 0.068 69.057251 0.04 69.069763 2.5 70.065018 2.84 71.049042 8.62 71.052895 0.177 71.055977 0.133 73.039642 0.333 77.038536 0.258 79.054153 0.29 80.061996 0.362 81.06971 0.098 82.065056 0.138 83.072845 0.112 83.085419 0.594 84.080681 8.008 84.083 0.081 84.086174 0.141 84.089684 0.115 84.092155 0.068 85.064682 0.061 91.054153 0.598 93.069786 2.381 95.049088 0.537 95.085442 11.158 95.088623 0.139 95.091751 0.136 95.096375 0.155 95.09938 0.099 96.080727 0.06 97.088547 0.033 98.060135 0.087 100.111916 0.075 105.044716 0.067 110.096359 0.094 112.107407 0.025 112.112015 7.225 112.115822 0.098 112.119125 0.078 113.096046 1.478 128.070526 7.026 128.072693 0.095 128.076126 0.053 128.081604 0.05 128.107208 0.027 130.086395 0.087 130.093002 0.196 130.099548 0.628 130.104599 0.438 130.113449 0.134 130.116837 0.392 130.122589 100.0 130.124756 0.928 130.128204 0.762 130.133377 0.087 130.138062 0.034 130.140717 0.67 130.145493 0.723 130.152237 0.267 130.158508 0.149 130.165222 0.096 139.996872 0.048 148.0392 0.074 149.712021 0.019 149.71434 0.074 149.717407 0.066 149.719315 0.019 149.723663 0.051 156.094147 0.083 156.101898 11.075 156.109238 0.071 156.11145 0.023 173.523422 0.044 174.077759 0.044 174.112717 7.921 186.185394 1.118 230.041412 0.044 230.121857 0.039 230.175568 5.235 230.246384 0.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140814 PEPMASS=230.175 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=MCE-DRUG NAME=Icaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140814 SCANS=11090 41.038532 1.326 42.033791 0.215 43.017784 0.398 43.054165 0.512 44.049423 2.419 44.05164 0.069 45.033401 0.37 53.038475 0.236 55.028942 0.133 55.054108 5.41 55.057213 0.137 56.049381 2.556 56.05418 0.049 57.033367 0.762 57.069801 1.432 58.06496 0.151 65.038414 0.416 67.049271 0.064 67.054039 15.933 67.058121 0.345 67.060417 0.263 67.064987 0.085 69.069672 2.5 70.064926 2.84 71.048965 8.62 71.053345 0.177 71.055977 0.133 73.039642 0.333 79.053986 0.106 80.061928 0.16 81.069626 0.098 82.06501 0.13 83.0728 0.112 83.08535 0.594 84.080612 8.008 84.086174 0.141 84.089684 0.115 84.092155 0.068 85.064606 0.061 91.054054 0.399 93.069695 2.381 95.048958 0.176 95.085365 11.158 95.091751 0.136 95.096375 0.155 95.09938 0.099 98.060135 0.087 100.111816 0.075 110.096321 0.094 112.112015 5.873 112.119644 0.078 113.096016 1.358 128.070602 2.686 128.081604 0.05 130.086395 0.087 130.093002 0.196 130.099548 0.628 130.10466 0.438 130.12262 100.0 130.140762 0.67 130.145493 0.723 130.152237 0.267 130.158508 0.149 130.165176 0.096 139.996872 0.048 148.0392 0.074 149.723663 0.051 156.10202 8.906 174.077759 0.044 174.112717 7.921 186.185608 0.79 230.041412 0.044 230.121857 0.039 230.175568 5.235 230.246384 0.044 END IONS BEGIN IONS TITLE=CCMSLIB00010140815 PEPMASS=230.175 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=MCE-DRUG NAME=Icaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140815 SCANS=11091 41.038532 8.32 42.033791 1.351 43.017784 2.501 43.054165 3.215 44.049416 15.184 44.05164 0.434 44.052666 0.353 45.033401 2.323 53.038475 1.479 55.028942 0.832 55.054104 33.953999 55.057213 0.862 55.058819 0.699 56.049351 16.041 56.05418 0.306 57.033367 4.784 57.069748 8.989 58.06496 0.95 65.038414 2.61 67.049271 0.401 67.054031 100.0 67.058121 2.165 67.060417 1.652 67.062347 0.884 67.064987 0.534 69.069664 15.694 70.064919 17.823999 71.04895 54.105 71.053345 1.109 71.055977 0.835 71.057945 0.595 73.039352 0.372 79.053986 0.663 80.061928 1.005 81.069626 0.615 82.06501 0.818 83.0728 0.705 83.085342 3.731 84.080597 50.257999 84.086174 0.887 84.089684 0.725 84.092155 0.428 85.064606 0.383 91.054054 2.501 93.069695 14.947 95.048958 1.105 95.085342 70.033997 95.091751 0.853 95.096375 0.97 95.09938 0.622 100.111816 0.471 110.096321 0.588 112.111938 36.862999 112.119644 0.489 113.095932 8.524 128.070496 16.860001 130.122574 62.019001 130.145111 0.455 139.996674 0.3 156.101898 0.98 END IONS BEGIN IONS TITLE=CCMSLIB00010140816 PEPMASS=230.175 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=MCE-DRUG NAME=Icaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140816 SCANS=11092 56.050144 0.051 57.069973 0.176 67.054543 0.087 70.065186 0.05 71.049194 0.248 73.039673 0.358 84.080902 0.14 95.085594 0.403 98.060112 0.093 112.112137 1.345 113.096107 0.271 128.070694 0.833 130.086304 0.071 130.092987 0.205 130.099503 0.643 130.10466 0.378 130.12262 100.0 130.140701 0.706 130.145477 0.726 130.152161 0.258 130.158493 0.152 130.165344 0.1 139.996964 0.052 148.039169 0.067 156.102005 9.566 174.077759 0.047 174.112717 8.507 186.185593 0.848 230.041412 0.047 230.121857 0.042 230.175552 5.623 230.246384 0.048 END IONS BEGIN IONS TITLE=CCMSLIB00010140817 PEPMASS=230.175 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=MCE-DRUG NAME=Icaridin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI=InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 INCHIAUX=QLHULAHOXSSASE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140817 SCANS=11093 44.049625 0.072 55.054462 0.066 56.049995 0.061 57.069946 0.344 67.054276 0.181 69.070099 0.061 70.065033 0.1 71.049141 0.65 73.039658 0.309 83.085419 0.058 84.080826 0.37 95.085548 0.947 98.060165 0.075 112.112122 2.46 113.096153 0.672 128.07074 1.461 128.081604 0.05 130.086456 0.087 130.093018 0.196 130.099594 0.628 130.10466 0.438 130.122635 100.0 130.140808 0.67 130.145538 0.723 130.152298 0.267 130.158524 0.149 130.165024 0.096 139.996964 0.048 148.039215 0.074 149.723663 0.051 156.102036 6.751 174.112732 2.843 186.185623 0.541 230.175613 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010140823 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140823 SCANS=11099 149.706436 2.415 149.710602 2.777 149.712067 3.556 149.715485 9.136 149.718048 6.382 149.720581 3.351 149.722458 1.847 149.728058 2.0 173.522797 5.163 173.526001 8.5 173.530731 3.89 176.062256 1.63 177.069916 5.257 182.059921 1.279 188.061966 2.26 189.06987 10.917 190.077744 1.529 201.069794 2.884 202.077774 9.304 203.072952 3.336 203.085495 3.824 204.080795 4.802 205.064896 3.142 213.069962 2.69 214.065109 1.411 215.072968 2.661 215.085587 1.816 216.080963 1.916 217.064896 3.049 218.069717 3.355 218.072754 2.814 219.080368 2.594 227.073074 3.501 228.080887 43.820999 228.093872 1.776 229.088715 12.94 230.060059 1.475 230.096619 14.257 231.067963 1.502 232.075882 3.99 234.091522 1.361 239.072754 1.632 239.085724 1.424 240.080795 4.052 241.08873 6.372 242.096832 5.226 243.067963 3.729 244.076019 3.269 246.071259 1.237 248.086884 2.556 252.080887 1.894 253.088425 1.655 254.096512 10.943 255.104492 4.674 256.075714 20.368 257.083588 54.183998 258.091431 51.133999 265.088684 2.098 268.112274 4.615 269.083435 2.38 269.120026 1.63 270.091827 6.779 270.127838 3.48 271.099884 1.443 275.074127 2.344 276.082184 4.759 277.089386 1.802 278.081482 3.337 278.096893 2.816 279.104279 1.519 280.112335 2.074 281.084015 1.9 282.091858 8.087 283.099548 6.83 284.070709 1.529 284.107849 2.901 285.078766 20.205 286.086548 100.0 286.122894 1.57 287.081787 1.67 287.094391 1.315 290.097717 1.542 294.09137 1.822 295.098846 1.31 296.107513 6.189 297.115143 5.677 298.086365 5.533 298.122742 67.310997 299.094238 1.396 299.130615 1.55 304.077087 22.056 305.084747 57.091 306.092529 85.750999 307.099365 3.28 308.106903 4.138 310.086273 3.85 312.06546 2.712 318.092529 1.919 318.128967 3.656 326.117981 8.711 346.123596 76.049004 348.085419 2.784 349.090057 8.159 366.130005 49.700001 383.156708 9.443 410.120667 9.366 427.146667 41.956001 END IONS BEGIN IONS TITLE=CCMSLIB00010140824 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140824 SCANS=11100 173.522614 12.307 173.527039 20.26 173.530731 9.271 218.069717 7.995 228.080856 10.081 229.088455 9.022 230.096863 11.65 241.088821 10.457 242.097321 9.59 244.076492 7.791 254.096664 8.942 255.104965 7.981 256.076172 7.399 257.083801 44.831001 258.091614 21.233 268.112183 6.644 270.092377 16.157 282.092712 12.426 283.100159 10.091 284.108521 6.914 285.079163 21.393999 286.086914 51.983002 296.108429 12.572 297.11557 7.621 298.122986 29.040001 304.077606 17.546 305.085205 19.500999 306.092804 25.365 318.128967 8.713 326.118164 20.763 346.12439 28.021 348.085419 6.634 349.090057 19.445999 366.13028 78.935997 383.156708 22.506001 410.120667 22.322001 427.146667 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140825 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140825 SCANS=11101 173.523315 24.27 173.527039 39.955002 218.069717 15.767 228.080856 19.881001 229.088455 17.792999 230.096863 22.976 241.088821 20.622999 242.097321 18.912001 244.076492 15.365 254.096664 17.635 255.104965 15.74 256.076172 14.592 257.083801 88.411003 258.091614 41.873001 268.112183 13.104 270.092377 31.864 282.092712 24.504999 283.100159 19.9 284.108521 13.636 285.079163 42.191002 286.086792 100.0 296.108429 24.794001 297.11557 15.029 298.122711 25.479 304.077606 34.602001 305.08429 15.141 326.118469 17.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010140826 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140826 SCANS=11102 173.521942 11.868 173.530396 11.745 286.087097 65.855003 298.123108 36.789001 305.085571 24.704 306.093109 32.132999 318.128967 11.038 326.118042 26.302999 346.12439 35.499001 349.090546 24.636 366.130615 100.0 383.157196 9.631 410.12088 18.157 427.147736 25.495001 END IONS BEGIN IONS TITLE=CCMSLIB00010140827 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140827 SCANS=11103 173.522369 9.931 173.531235 6.284 286.086456 6.238 306.091797 7.163 348.085419 6.634 349.089539 18.855 366.129852 57.799999 383.156555 22.506001 410.120514 22.322001 427.146454 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140828 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140828 SCANS=11104 173.527039 39.955002 218.069717 15.767 229.088455 17.792999 230.097122 22.976 241.089111 20.622999 242.097458 18.912001 244.075851 13.179 254.097031 17.635 255.105148 15.74 256.076172 14.592 257.083649 88.411003 258.091614 41.873001 268.112183 13.104 270.092194 31.864 282.092682 24.504999 283.099915 17.827 284.108521 13.636 285.078918 42.191002 286.086853 100.0 296.108429 24.794001 297.11557 15.029 298.122925 25.479 304.07782 34.602001 305.083984 15.141 326.118958 17.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010140829 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140829 SCANS=11105 173.530396 11.745 286.087219 65.855003 298.123413 36.789001 305.085907 24.704 306.093201 32.132999 318.128967 11.038 326.118042 26.302999 346.124756 35.499001 349.090546 24.636 366.130737 100.0 383.157196 9.631 410.120453 18.157 427.147888 25.495001 END IONS BEGIN IONS TITLE=CCMSLIB00010140830 PEPMASS=427.146 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=MCE-DRUG NAME=Garenoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 INCHIAUX=NJDRXTDGYFKORP-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140830 SCANS=11106 173.531235 6.284 286.086456 6.238 306.091797 7.163 348.085419 6.634 349.089539 18.855 366.129547 57.799999 383.156555 22.506001 410.120514 22.322001 427.146057 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140836 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140836 SCANS=11112 41.026073 0.214 41.038578 1.708 42.033878 1.292 43.01775 0.057 43.054165 1.588 49.022476 0.056 50.015141 0.268 51.022961 2.026 52.030792 0.162 53.002209 0.034 53.038605 0.243 54.010036 0.064 54.033871 0.117 54.046425 0.03 55.017876 0.035 55.934246 0.06 57.934795 0.124 60.080566 0.064 62.015087 0.348 63.022911 2.389 64.030739 0.226 65.035355 0.028 65.038551 16.069 65.040771 0.104 66.046394 0.187 67.041641 0.145 74.015045 0.044 75.022919 1.546 76.030739 0.205 77.038551 1.15 78.033798 0.244 78.046379 0.605 79.041626 0.138 80.049446 0.293 89.038544 2.987 89.041122 0.047 90.046387 2.932 91.041862 0.073 91.048141 0.075 91.050323 0.149 91.054176 38.563 91.056847 0.58 91.059906 0.18 91.064171 0.179 91.067276 0.137 92.049423 0.142 92.062027 2.457 93.057289 0.63 95.049103 1.937 96.044373 0.402 98.999718 0.075 101.038597 0.532 102.046371 3.48 103.054253 0.075 104.049454 7.292 104.053551 0.063 105.044701 0.304 107.049164 0.043 109.064774 0.295 110.060081 0.037 116.049484 0.197 117.057297 9.053 117.060356 0.115 117.062141 0.079 118.039238 0.031 118.050873 0.038 118.054878 0.055 118.057312 0.053 118.060043 0.343 118.062347 0.169 118.065079 65.195 118.067741 0.952 118.069984 0.488 118.07328 0.4 118.076309 0.047 118.080002 0.215 118.08474 0.194 118.0905 0.08 119.049095 1.09 119.052155 0.167 119.060585 0.072 119.068008 0.187 119.072876 61.376999 119.075081 0.068 119.077744 0.467 119.080536 0.582 119.084953 0.052 119.088486 0.259 119.092705 0.255 119.098473 0.112 125.015266 0.701 127.030838 0.108 129.010193 0.041 129.044708 0.864 137.015259 1.2 139.005798 0.044 139.030365 0.056 149.712051 0.031 149.715927 0.097 149.718979 0.041 153.034058 0.051 153.959473 0.156 154.002914 0.036 154.00885 0.031 154.011887 0.32 154.023788 0.054 154.030167 0.161 154.032227 0.312 154.03447 0.639 154.041748 100.0 154.049179 0.717 154.05304 0.098 154.055435 0.174 154.064682 0.337 154.071548 0.428 154.076401 0.041 154.079956 0.168 154.088348 0.096 155.02626 0.057 173.523804 0.052 173.528885 0.072 196.034714 0.057 196.046707 0.201 196.055115 0.159 196.068817 0.043 196.074905 0.069 196.080261 0.184 196.088837 27.441 196.097275 0.068 196.099518 0.217 196.122604 0.13 196.131454 0.19 214.099823 6.401 END IONS BEGIN IONS TITLE=CCMSLIB00010140837 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140837 SCANS=11113 41.038486 2.793 42.03373 0.696 43.01775 0.094 43.054131 2.597 49.023251 0.091 55.934246 0.098 60.080566 0.104 65.038437 0.242 91.053986 22.167999 91.06002 0.295 91.064323 0.293 91.067276 0.224 92.061844 0.604 95.048851 0.157 101.038628 0.112 102.046181 1.271 104.049263 0.751 109.064674 0.339 117.057198 3.908 118.064964 38.625999 118.073021 0.654 118.07502 0.096 118.080215 0.351 118.08461 0.317 118.0905 0.132 119.047516 0.176 119.052155 0.273 119.072769 51.168999 119.080688 0.952 119.088531 0.423 119.092705 0.418 119.098473 0.183 125.015312 0.127 127.030785 0.162 129.044556 0.248 137.015213 1.312 139.030365 0.091 153.95961 0.118 154.011887 0.523 154.041779 100.0 154.053085 0.16 154.064682 0.551 154.071487 0.7 154.079956 0.275 154.088348 0.158 155.02626 0.094 173.523575 0.071 173.528885 0.118 196.034714 0.094 196.046707 0.328 196.055115 0.26 196.088943 43.320999 196.122604 0.212 196.131454 0.311 214.099823 10.468 END IONS BEGIN IONS TITLE=CCMSLIB00010140838 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140838 SCANS=11114 41.038479 5.459 42.033718 1.36 43.01775 0.183 43.054108 5.075 55.934246 0.191 65.038437 0.474 91.05397 43.324001 91.06002 0.577 91.064323 0.573 91.067276 0.439 92.061844 1.181 95.048851 0.306 101.038628 0.218 102.046181 2.484 104.049263 1.467 109.064674 0.662 117.057175 7.637 118.064941 75.487 118.072998 1.278 118.07502 0.188 118.080215 0.686 118.08461 0.62 118.0905 0.257 119.047516 0.344 119.052155 0.534 119.072754 100.0 119.080605 1.86 119.088531 0.827 119.092705 0.817 119.098473 0.357 125.01516 0.248 127.030785 0.316 129.044556 0.485 137.015167 2.564 154.041809 18.229 173.528885 0.231 END IONS BEGIN IONS TITLE=CCMSLIB00010140839 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140839 SCANS=11115 41.038528 0.719 42.033848 0.076 43.05418 0.895 60.080566 0.104 91.054207 0.943 117.057777 0.131 118.065002 14.33 118.073097 0.22 119.072853 8.223 119.081261 0.136 125.015518 0.091 137.015488 0.205 139.030365 0.091 153.959991 0.113 154.011887 0.523 154.041779 100.0 154.053116 0.16 154.064682 0.551 154.071472 0.7 154.079956 0.275 154.088348 0.158 155.02626 0.094 173.523575 0.071 196.046875 0.163 196.055267 0.125 196.08902 22.915001 196.122513 0.088 196.1315 0.162 214.09996 1.417 END IONS BEGIN IONS TITLE=CCMSLIB00010140840 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140840 SCANS=11116 43.054256 0.218 49.023251 0.211 91.054459 0.245 118.064987 3.656 119.072945 1.556 153.959229 0.272 154.041748 95.098 154.05304 0.244 154.071533 0.646 196.034714 0.216 196.046631 0.758 196.055038 0.6 196.088913 100.0 196.122635 0.489 196.131439 0.718 214.099808 24.164 END IONS BEGIN IONS TITLE=CCMSLIB00010140841 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140841 SCANS=11117 41.038475 5.459 42.033718 1.36 43.01775 0.183 43.054104 5.075 65.038437 0.474 91.05397 43.324001 91.06002 0.577 91.064323 0.573 91.067276 0.439 92.061844 1.181 95.048851 0.306 101.038628 0.218 102.046165 2.484 104.049263 1.467 109.064674 0.662 117.057182 7.637 118.064949 75.487 118.072998 1.278 118.080215 0.686 118.08461 0.62 118.0905 0.257 119.047516 0.344 119.052155 0.534 119.072754 100.0 119.080605 1.86 119.088531 0.827 119.092705 0.817 119.098473 0.357 125.01516 0.248 127.030785 0.316 129.044556 0.485 137.015198 2.564 154.041824 18.229 173.528885 0.231 END IONS BEGIN IONS TITLE=CCMSLIB00010140842 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140842 SCANS=11118 41.038528 0.719 42.033848 0.076 43.054184 0.895 60.080566 0.104 91.054199 0.943 117.057777 0.131 118.06501 14.33 118.073097 0.22 119.072861 8.223 119.081261 0.136 125.015518 0.091 137.015488 0.205 139.030365 0.091 153.960678 0.11 154.011887 0.523 154.041794 100.0 154.064682 0.551 154.071472 0.7 154.079956 0.275 154.088348 0.158 155.02626 0.094 173.523575 0.071 196.046875 0.163 196.055267 0.125 196.089035 22.915001 196.122513 0.088 196.1315 0.162 214.099991 1.417 END IONS BEGIN IONS TITLE=CCMSLIB00010140843 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CLORPRENALINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=SSMSBSWKLKKXGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140843 SCANS=11119 43.054256 0.218 49.023251 0.211 91.054459 0.245 118.065002 3.656 119.072945 1.556 154.041748 95.098 154.071533 0.646 196.034714 0.216 196.046631 0.758 196.055038 0.6 196.088913 100.0 196.122635 0.489 196.131439 0.718 214.099823 24.164 END IONS BEGIN IONS TITLE=CCMSLIB00010140844 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140844 SCANS=11120 41.038612 0.287 42.033886 2.713 43.029137 0.206 50.015121 1.907 51.022942 34.959999 52.018196 12.735 52.030788 0.169 53.002209 0.249 53.013435 0.206 53.038586 3.841 55.017826 0.242 57.013493 0.234 63.022877 0.653 64.018135 0.216 65.038544 0.282 66.033791 0.344 67.029045 0.389 67.032806 0.191 67.054176 0.467 68.049469 0.19 69.013466 0.355 69.04467 9.122 74.015038 2.214 75.02285 10.182 76.030701 1.102 77.038506 25.531 77.040527 0.429 78.033783 0.422 79.029015 10.312 80.036858 0.36 80.049438 0.217 81.033417 0.24 81.044685 0.279 83.02906 0.377 83.06031 1.417 90.033806 0.197 91.02903 0.495 91.054161 0.619 92.049408 1.081 93.044678 0.295 94.065048 0.259 95.029083 1.036 95.049072 46.745998 95.052116 0.481 95.060326 0.259 96.036858 0.45 96.044334 0.151 96.055573 14.284 97.039574 15.996 97.04467 3.555 101.038506 0.522 102.046333 4.109 103.050049 0.307 103.054115 78.130997 103.057602 0.799 103.061272 0.273 104.049423 0.273 105.044662 7.738 106.052544 0.604 107.060295 1.101 108.055573 0.976 110.059998 0.203 111.043976 0.184 113.039635 3.152 115.029091 0.348 115.054222 0.195 116.0494 0.372 117.04467 0.548 117.057289 0.162 118.039848 0.165 118.052498 0.423 118.065025 0.491 119.049042 1.038 119.060326 15.738 120.055588 0.609 121.044746 2.049 121.050812 0.829 123.035217 2.084 123.055717 0.6 123.060287 99.440002 123.062401 0.363 123.065308 0.77 123.069542 0.478 123.075806 0.394 128.049438 0.198 129.044678 1.89 130.039978 0.462 130.052567 0.274 131.047714 0.571 131.060303 0.491 132.055573 2.962 133.0634 2.009 135.055359 0.168 142.040009 0.387 142.052612 0.229 143.047745 0.556 143.060349 0.79 144.055573 1.496 145.050797 1.006 145.063385 0.893 146.071198 9.006 147.055161 0.307 147.078949 0.185 148.086899 0.296 149.707703 0.315 149.711975 0.283 149.7155 0.864 149.718323 0.476 149.721313 0.403 149.728546 0.224 153.044632 0.324 154.039871 0.21 154.052399 0.227 155.047699 0.309 155.060379 0.254 156.055542 4.778 157.050919 0.178 157.063431 0.861 158.058655 10.051 158.071182 0.302 159.066498 0.449 160.050583 0.412 162.089951 1.076 168.055664 0.418 168.068085 0.184 169.050903 0.615 169.063492 0.267 169.07605 0.295 170.07132 1.88 171.066589 0.58 172.074402 1.496 172.087006 0.19 173.078873 0.482 173.082214 23.004999 173.085754 0.383 173.513885 0.323 173.520844 0.528 173.523453 0.993 173.526398 0.461 173.531067 0.38 174.066299 0.648 180.055634 0.68 181.050949 0.37 181.063553 0.833 182.058792 1.488 182.071335 0.409 183.066574 3.416 183.079056 0.206 184.074417 0.488 185.082306 0.47 187.097916 0.158 188.093109 0.242 189.100906 1.234 193.050659 0.18 194.071365 0.316 195.066544 0.932 196.061844 0.395 196.074432 0.48 196.086716 0.28 197.082184 2.602 198.077484 0.198 199.085175 0.244 199.097839 0.159 200.09314 4.688 201.077057 0.577 202.109024 0.222 207.066544 0.779 208.061874 0.64 208.074371 0.986 209.069717 1.203 210.077545 2.639 211.085358 2.361 212.093246 0.501 213.101105 0.806 214.108856 0.657 215.093109 0.207 215.104218 0.496 220.061829 0.167 221.082275 0.256 222.077545 0.759 223.085388 1.606 224.093216 6.624 226.108917 0.552 227.10405 0.445 228.112015 0.295 234.077438 0.562 235.072845 0.731 236.080643 0.854 239.104172 0.91 241.119781 4.211 250.096207 0.315 251.104004 19.726999 252.099289 0.363 266.114319 0.402 268.108917 0.24 268.113525 0.678 268.116852 0.619 268.130524 100.0 268.143982 0.601 268.147461 0.657 268.152222 0.358 268.156952 0.157 390.183807 13.133 END IONS BEGIN IONS TITLE=CCMSLIB00010140845 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140845 SCANS=11121 69.044525 1.898 77.038322 2.081 79.02874 1.105 95.048882 2.767 96.055328 4.024 97.039268 2.781 103.053947 61.321999 103.061272 0.922 119.060249 1.943 123.060089 100.0 123.069824 1.614 123.075806 1.327 146.070938 2.555 158.058517 1.485 173.082169 12.449 173.513885 1.089 173.520782 1.781 173.531067 1.281 183.06604 1.002 200.09317 3.38 210.077667 1.299 224.093246 2.993 241.119812 1.341 251.104324 11.16 266.113678 1.236 268.130646 79.227997 390.183807 44.299 END IONS BEGIN IONS TITLE=CCMSLIB00010140846 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140846 SCANS=11122 69.044525 2.059 77.038322 2.258 79.02874 1.199 95.048882 3.002 96.055328 4.366 97.039268 3.017 103.053947 66.529999 103.061272 1.0 119.060249 2.108 123.060188 100.0 123.068657 1.616 146.070938 2.772 158.058517 1.611 173.082169 13.506 173.52095 1.932 183.06604 1.087 200.09317 3.667 210.077667 1.409 224.093246 3.247 241.119812 1.455 251.104324 12.108 266.113678 1.341 268.130951 11.726 END IONS BEGIN IONS TITLE=CCMSLIB00010140847 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140847 SCANS=11123 103.053902 2.341 123.059998 100.0 123.070107 1.614 123.075806 1.327 173.513885 1.089 173.530991 1.281 268.130676 79.227997 390.183716 7.023 END IONS BEGIN IONS TITLE=CCMSLIB00010140848 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140848 SCANS=11124 123.060104 74.394997 123.070999 2.046 173.520584 2.885 173.531143 2.332 268.130554 100.0 390.183838 82.230003 END IONS BEGIN IONS TITLE=CCMSLIB00010140849 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140849 SCANS=11125 69.044533 2.059 77.038322 2.258 79.02874 1.199 95.048874 3.002 96.055321 4.366 97.0392 3.017 103.053909 66.529999 103.061272 1.0 119.060249 2.108 123.06015 100.0 123.068657 1.616 146.070938 2.772 158.058517 1.611 173.082123 13.506 173.521317 1.932 183.06604 1.087 200.093155 3.667 210.077667 1.409 224.093155 3.247 241.119812 1.455 251.104233 12.108 266.113678 1.341 268.130951 11.726 END IONS BEGIN IONS TITLE=CCMSLIB00010140850 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140850 SCANS=11126 103.053902 2.341 123.060028 100.0 123.070107 1.614 123.075821 1.327 173.513885 1.089 173.531281 1.279 268.130737 79.227997 390.183838 7.023 END IONS BEGIN IONS TITLE=CCMSLIB00010140851 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=NS-018 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 INCHIAUX=UQTPDWDAYHAZNT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140851 SCANS=11127 123.060158 74.394997 123.070999 2.046 173.531143 2.332 268.130554 100.0 390.183624 82.230003 END IONS BEGIN IONS TITLE=CCMSLIB00010140852 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140852 SCANS=11128 40.018276 0.247 41.026096 5.902 42.033901 2.121 44.049549 2.822 45.033558 0.399 54.033878 0.558 55.04171 0.196 56.049503 29.191999 56.052071 0.081 57.057381 0.096 70.065079 10.598 70.067421 0.111 71.072945 0.208 72.044395 0.162 72.080711 4.589 82.06514 0.158 85.052208 0.182 98.06015 0.082 100.067131 0.206 100.070648 0.144 100.073021 0.369 100.0756 100.0 100.078659 1.278 100.082489 1.082 100.086876 0.865 100.090736 0.615 100.095299 0.241 173.522385 0.189 277.191528 10.677 END IONS BEGIN IONS TITLE=CCMSLIB00010140853 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140853 SCANS=11129 42.033794 0.32 44.049427 0.437 56.049362 5.233 70.064941 6.714 72.080551 2.997 100.067001 0.327 100.075439 100.0 100.082619 1.72 100.087112 1.374 100.090736 0.978 100.095299 0.382 173.522385 0.301 277.191528 16.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010140854 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140854 SCANS=11130 42.033794 0.385 44.049427 0.526 56.049362 6.307 70.064934 8.092 72.080551 3.612 100.067001 0.394 100.075485 100.0 100.082443 1.776 100.087166 1.267 100.09079 0.926 173.522385 0.363 END IONS BEGIN IONS TITLE=CCMSLIB00010140855 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140855 SCANS=11131 56.049408 0.329 70.064972 0.515 100.075508 100.0 100.082321 1.72 100.087173 1.073 100.090858 0.978 100.095299 0.382 277.1922 1.916 END IONS BEGIN IONS TITLE=CCMSLIB00010140856 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140856 SCANS=11132 100.075294 100.0 100.083084 2.129 100.087013 1.796 100.090538 1.112 277.191467 22.18 END IONS BEGIN IONS TITLE=CCMSLIB00010140857 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140857 SCANS=11133 42.033794 0.385 44.049427 0.526 56.049355 6.307 70.064926 8.092 72.080544 3.612 100.067001 0.394 100.07547 100.0 100.082504 1.776 100.087166 1.267 100.09079 0.926 END IONS BEGIN IONS TITLE=CCMSLIB00010140858 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140858 SCANS=11134 56.049408 0.329 70.064972 0.515 100.075508 100.0 100.082375 1.72 100.087219 1.073 100.090858 0.978 100.095299 0.382 277.192261 1.916 END IONS BEGIN IONS TITLE=CCMSLIB00010140859 PEPMASS=277.191 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=MCE-DRUG NAME=MOLINDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140859 SCANS=11135 100.075279 100.0 100.083076 2.129 100.087021 1.796 100.090538 1.112 277.191406 22.18 END IONS BEGIN IONS TITLE=CCMSLIB00010140860 PEPMASS=292.206 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=MCE-DRUG NAME=Melitracen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140860 SCANS=11136 41.038666 0.38 42.010128 0.714 42.033924 2.79 43.054317 0.217 44.049522 0.489 50.015186 0.226 50.519009 0.228 51.022995 6.541 53.038643 0.501 57.033539 3.608 58.065174 8.976 61.010723 0.835 62.018414 0.78 63.022976 1.178 65.038612 9.546 69.069901 0.88 70.065155 3.385 72.08078 1.958 77.038589 5.114 79.054245 7.057 84.080818 23.121 85.088669 1.405 87.906471 0.491 89.038612 0.757 90.947762 0.624 91.047844 0.53 91.054253 23.146 95.049171 5.765 98.01519 0.582 99.023064 0.263 102.046394 0.363 103.05426 4.87 104.062584 0.516 104.910248 0.362 105.044777 1.018 105.069939 32.571999 106.07325 1.313 109.065224 0.498 111.022934 0.317 115.054291 3.522 116.062164 0.326 117.069931 6.479 118.925293 0.583 119.049217 3.894 119.085625 2.86 122.015205 0.735 123.023048 0.29 126.046501 0.314 128.062073 0.922 129.070007 1.449 131.085632 2.645 133.948456 1.109 137.038773 0.248 137.928116 0.569 139.054443 0.3 139.923645 0.654 141.070129 0.618 143.049286 1.12 143.085526 1.197 145.064865 0.613 146.01532 0.439 147.080505 2.781 148.030807 0.31 149.038666 0.48 149.707123 0.345 149.710449 0.956 149.713776 0.433 149.716415 1.13 149.723709 0.405 150.046524 3.572 151.054382 0.611 151.958939 1.282 152.062164 4.645 154.077744 0.238 155.060501 0.31 155.085556 0.858 161.038773 0.518 163.054428 4.478 165.070145 1.462 169.064941 1.024 169.101349 0.725 172.914124 2.628 173.038956 0.243 173.522507 0.556 173.524384 0.593 173.526749 0.258 174.046677 3.608 175.054596 0.687 175.075714 2.325 176.062332 5.193 176.138901 0.234 176.143585 33.585999 177.070129 0.525 177.146912 2.134 178.078003 2.584 179.085968 1.314 185.03891 1.23 186.046677 1.682 187.054565 0.804 189.070084 2.255 189.926468 0.751 190.07811 1.804 190.92482 2.78 191.085754 10.266 192.093658 11.566 193.101135 0.788 199.053848 0.255 200.062317 4.054 201.070175 11.507 202.066895 0.4 202.077942 67.093002 202.08902 0.427 203.085831 5.336 204.093658 2.971 205.065079 0.22 205.101517 9.007 206.10936 12.585 207.117279 2.682 211.054657 0.551 212.062408 0.517 213.070236 1.259 213.915253 0.962 214.078156 0.543 215.085907 25.882999 216.093781 11.64 217.089142 0.529 217.091919 0.439 217.101532 100.0 217.113907 0.681 217.117142 0.26 218.10939 3.021 219.08075 0.582 219.117371 1.366 221.132828 1.392 229.101669 0.28 231.117218 5.359 232.111374 0.4 232.113968 0.299 232.124954 66.486 232.138794 0.226 232.142212 0.24 232.152283 0.509 247.129044 0.237 247.13356 0.688 247.148361 99.049004 247.163422 0.577 250.929581 0.924 292.206268 79.742996 END IONS BEGIN IONS TITLE=CCMSLIB00010140861 PEPMASS=292.206 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=MCE-DRUG NAME=Melitracen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140861 SCANS=11137 42.010128 0.895 42.033924 3.498 44.049522 0.614 57.033539 4.524 58.065174 11.256 61.010723 1.047 62.018414 0.978 69.069931 1.104 70.065155 4.245 72.080765 2.455 79.054207 1.6 84.080818 28.995001 85.088669 1.762 90.947762 0.783 91.047844 0.664 91.054245 16.649 95.049248 0.691 103.054337 1.356 104.062584 0.647 105.069954 24.184999 106.073219 1.17 109.065224 0.624 115.054344 3.891 117.069962 8.124 118.925293 0.731 119.049217 4.883 119.085724 2.624 128.062057 1.146 129.070038 1.817 131.085663 3.317 133.948456 1.391 137.928116 0.713 139.923645 0.82 141.070297 0.64 143.049225 1.405 143.08551 1.501 147.080505 3.487 149.710938 1.199 151.958939 1.608 165.070312 0.629 169.101349 0.91 172.914124 3.296 173.522507 0.697 173.524612 0.743 175.075745 2.916 176.143585 21.988001 177.146866 2.161 178.078171 1.718 179.086044 1.648 189.926468 0.942 190.078552 1.475 190.92482 3.486 191.085892 7.198 192.093674 14.504 193.101135 0.988 202.07843 3.863 203.085999 4.254 204.093719 3.507 205.101624 8.479 206.109451 13.291 207.117279 3.364 213.915253 1.207 215.086197 0.798 216.094498 1.584 217.10173 77.239998 218.109436 2.63 219.117584 1.524 221.132828 1.745 231.117432 5.064 232.125122 32.567001 232.152283 0.638 247.148361 85.745003 250.929581 1.159 292.206268 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140862 PEPMASS=292.206 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=MCE-DRUG NAME=Melitracen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140862 SCANS=11138 42.010128 1.159 42.033924 4.529 44.049522 0.794 57.033524 4.803 58.065155 14.573 61.010723 1.356 62.018414 1.266 70.065155 5.496 72.080734 2.939 79.054207 2.072 84.080803 37.539001 85.088669 2.282 90.947762 1.013 91.047844 0.86 91.05423 21.556 95.049248 0.895 103.054337 1.755 104.062584 0.838 105.069946 31.312 106.073219 1.514 109.065224 0.809 115.054375 5.037 117.069969 10.518 118.925293 0.946 119.049385 2.024 119.085854 1.713 128.062057 1.484 129.069901 2.352 131.085678 4.295 137.928116 0.924 139.923645 1.061 141.070297 0.828 143.085556 1.943 165.070312 0.815 172.91423 0.936 173.524429 0.835 176.143661 3.238 178.078171 2.224 179.085983 2.134 190.078552 1.909 190.924911 0.806 191.085922 9.319 192.093689 18.778 193.101135 1.279 202.07843 5.002 203.085999 5.508 204.093719 4.54 205.101639 10.978 206.109512 17.208 207.116867 0.944 215.086197 1.033 216.094498 2.051 217.10173 100.0 218.109268 3.405 219.117844 1.747 231.117432 6.556 232.125198 35.955002 232.152283 0.826 END IONS BEGIN IONS TITLE=CCMSLIB00010140863 PEPMASS=292.206 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=MCE-DRUG NAME=Melitracen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140863 SCANS=11139 57.033562 5.276 58.065208 11.465 69.069931 1.287 72.080811 2.863 84.080841 30.645 91.054276 13.463 105.07 10.514 115.054199 0.865 117.070015 5.772 119.049286 4.528 119.085655 3.06 129.070389 0.892 131.085648 2.91 133.948456 1.623 143.049316 1.638 143.085449 1.18 147.080536 2.413 151.959015 1.875 169.101349 1.061 172.914169 3.844 173.522507 0.813 175.076401 1.358 176.143692 21.527 177.146942 2.52 179.086151 0.933 189.926468 1.099 190.925049 3.712 191.085739 1.768 192.093567 1.411 205.101685 6.695 206.10936 6.554 207.117432 3.923 217.101883 2.895 218.109772 1.461 219.11734 1.778 221.132935 2.035 232.125092 37.980999 247.148468 100.0 292.206635 41.167999 END IONS BEGIN IONS TITLE=CCMSLIB00010140864 PEPMASS=292.206 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=MCE-DRUG NAME=Melitracen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140864 SCANS=11140 57.033527 3.806 58.065155 3.437 72.080727 0.816 84.08078 8.55 91.054214 2.436 105.069855 1.651 117.069717 1.136 119.049103 4.883 143.049133 1.26 147.080475 3.487 149.710938 1.199 151.958801 0.873 172.913971 1.529 173.52478 0.743 175.075485 2.916 176.143494 21.988001 177.146774 2.096 190.924591 3.486 205.101196 1.273 206.109207 0.725 207.11702 0.95 213.915253 1.207 221.132599 0.803 232.124786 3.995 247.148148 47.09 250.929581 1.159 292.206146 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140865 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=MCE-DRUG NAME=griseofulvin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl 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=3 SPECTRUMID=CCMSLIB00010140865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140865 SCANS=11141 40.030838 0.645 41.03849 0.918 41.263725 0.329 43.017929 0.477 50.015205 0.345 51.022995 1.356 52.030819 0.359 53.002171 0.714 53.038647 2.005 55.017906 0.855 61.010487 0.796 63.022961 0.463 65.038597 6.414 66.010017 0.671 66.046417 24.080999 68.997131 1.962 69.033363 30.843 69.03756 0.65 72.98394 3.008 77.038589 9.28 78.010033 0.536 79.017868 1.627 79.021004 0.972 79.054199 8.015 80.025703 0.58 81.033508 1.586 81.06987 1.058 84.983925 3.635 85.991798 1.789 86.999611 0.729 89.038559 1.621 91.054222 0.873 93.033569 0.332 94.041351 15.577 95.049141 8.809 96.984009 1.24 98.999626 1.733 100.978928 0.305 102.994576 0.455 103.054237 0.924 105.044754 1.57 105.069527 0.935 106.004959 2.345 107.012772 2.09 107.049126 7.256 109.028465 0.354 109.06485 1.489 110.999527 0.611 113.986732 0.881 114.994545 5.375 119.049263 0.33 121.028465 0.623 122.03624 27.207001 124.007515 0.33 125.015251 2.108 125.059578 1.604 126.994606 0.535 128.973801 17.294001 129.010223 2.47 131.049133 0.45 133.064865 0.456 135.044189 1.499 137.059753 0.513 139.030975 0.875 141.981689 2.58 142.989471 1.976 143.997299 3.105 149.715759 1.723 149.717636 1.057 150.03125 7.917 152.00238 0.366 153.010162 1.181 154.018021 2.242 154.989426 1.16 155.997284 0.37 156.968765 6.66 157.005356 0.603 159.043884 0.36 161.059769 0.721 162.067734 0.731 165.046432 0.637 165.054764 100.0 167.02597 0.84 168.033768 1.186 168.041931 1.24 169.976685 3.107 170.984543 1.952 171.99234 16.379 173.521866 0.542 173.524887 0.977 173.526627 0.391 173.529099 0.72 174.979568 0.709 175.0159 0.468 176.143372 1.063 177.054718 0.365 181.005219 1.847 182.013062 0.718 182.984253 0.336 184.999954 0.303 187.98735 1.077 188.995132 0.916 189.054947 0.508 193.005203 0.474 194.013031 0.526 195.02092 0.988 196.028641 0.439 197.036484 0.782 198.008179 0.679 199.98732 13.021 207.065247 0.603 207.992538 0.341 209.000504 0.348 214.998505 0.564 215.01088 77.106003 215.022858 0.442 215.035004 0.701 217.998093 6.283 219.14978 1.193 223.016068 0.768 224.023788 13.603 224.995239 0.325 225.03154 0.519 226.003006 0.624 227.010818 1.214 236.995285 0.329 241.026566 2.805 252.018585 1.897 255.005798 0.836 257.057617 1.518 270.02951 3.938 274.927734 1.036 285.052856 19.316999 353.079132 8.633 END IONS BEGIN IONS TITLE=CCMSLIB00010140866 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=MCE-DRUG NAME=griseofulvin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl 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=3 SPECTRUMID=CCMSLIB00010140866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140866 SCANS=11142 41.03849 2.977 53.002079 2.316 61.010487 2.579 69.033363 100.0 69.03756 2.107 79.021004 3.153 79.053955 4.426 95.049004 3.717 105.069527 3.03 107.04892 5.587 122.036026 9.083 125.059212 2.369 150.031311 3.873 165.05481 97.471001 168.041931 3.511 171.992401 9.614 173.524399 2.656 173.529099 2.335 176.143372 3.447 199.987152 5.874 215.011002 74.486 215.035004 2.273 217.998322 12.65 219.14978 3.868 224.023941 6.113 270.030457 3.463 274.927734 3.358 285.053009 34.772999 353.079132 27.990999 END IONS BEGIN IONS TITLE=CCMSLIB00010140867 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=MCE-DRUG NAME=griseofulvin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl 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=3 SPECTRUMID=CCMSLIB00010140867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140867 SCANS=11143 41.03849 2.977 53.002079 2.316 61.010487 2.579 69.033257 100.0 69.03756 2.107 79.021004 3.153 79.053955 4.426 95.049004 3.717 105.069527 3.03 107.04892 5.587 122.036026 9.083 125.059212 2.369 150.031311 3.873 165.054855 53.536999 168.041931 3.511 171.992401 9.614 173.529099 2.335 199.987152 5.874 215.011261 21.096001 217.998322 12.65 224.023941 6.113 270.030457 3.463 END IONS BEGIN IONS TITLE=CCMSLIB00010140868 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=MCE-DRUG NAME=griseofulvin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl 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=3 SPECTRUMID=CCMSLIB00010140868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140868 SCANS=11144 69.03344 95.136002 79.020996 2.735 165.054672 100.0 176.143082 3.15 215.010834 76.418999 219.14975 3.382 285.052795 32.851002 END IONS BEGIN IONS TITLE=CCMSLIB00010140869 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=MCE-DRUG NAME=griseofulvin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl 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=3 SPECTRUMID=CCMSLIB00010140869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140869 SCANS=11145 69.03347 40.703999 165.054916 100.0 173.524399 2.994 176.143616 3.886 215.011108 76.514 215.035004 2.563 219.149811 4.361 274.927734 3.785 285.053192 39.202 353.079132 31.556 END IONS BEGIN IONS TITLE=CCMSLIB00010140870 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140870 SCANS=11146 41.026077 0.807 41.038677 0.197 42.033905 6.832 43.017944 0.327 44.049541 2.176 50.015228 0.165 50.284809 0.175 51.022987 4.658 53.038631 0.36 54.033867 4.117 55.041691 11.735 55.054264 0.177 56.0495 18.864 57.057339 1.029 58.065132 5.645 59.049183 0.183 61.794937 0.215 65.038551 0.25 67.041656 0.642 68.049454 1.882 69.044708 0.81 70.065086 25.083 71.072937 0.343 72.080696 1.117 77.038567 3.935 78.04641 0.222 79.054222 14.209 79.056274 0.172 80.049469 0.46 81.044716 3.037 82.052528 4.775 82.065048 5.416 83.060364 2.239 83.072929 0.331 84.068199 0.448 84.080765 0.553 85.076035 0.822 86.096436 0.278 91.054214 12.154 92.062149 0.17 93.069908 0.595 95.049118 3.856 95.060371 0.512 96.068207 1.55 97.072411 0.382 97.076012 76.857002 97.079018 1.078 97.082504 0.905 97.087166 0.806 97.090309 0.546 98.076981 0.342 98.083839 19.805 98.086761 0.239 99.091667 4.78 100.09948 0.277 101.107285 2.344 102.046402 0.35 103.054222 15.286 104.0495 0.339 104.06205 0.277 105.033401 11.16 105.044769 0.915 105.069847 22.74 105.073082 0.33 106.065163 0.99 107.049133 6.538 107.051361 0.186 109.076035 0.403 110.08374 1.398 111.091621 1.888 112.099426 0.312 113.107323 8.782 115.054253 1.262 116.049492 0.313 116.062111 0.394 117.057335 1.39 117.06987 4.428 118.065186 0.993 119.08548 0.272 121.064804 11.857 121.066963 0.164 126.046524 0.178 128.062088 0.649 128.130844 0.222 129.069901 0.793 130.06514 1.678 131.073029 0.359 131.085571 2.275 132.080795 2.164 133.06485 0.364 134.06015 1.153 134.096481 0.181 135.080505 2.38 143.073013 0.592 144.080826 1.312 145.088669 0.411 146.060165 0.499 146.096436 1.409 149.096161 0.938 149.716064 0.871 149.717865 0.457 155.060181 0.189 156.080841 0.301 158.096542 1.647 160.075821 0.411 160.112183 2.311 161.083572 0.629 162.091415 1.734 171.091782 0.251 172.112305 0.256 173.10762 0.727 173.516327 0.353 173.523865 0.544 173.526535 0.351 173.528687 0.489 174.091583 0.623 176.107208 0.422 185.107483 0.226 186.115372 1.172 187.123169 0.186 189.138748 0.833 190.122803 0.942 201.127686 0.414 201.129929 0.263 201.138794 73.601997 201.147644 0.327 201.14975 0.524 201.152695 0.173 201.155167 0.49 202.146774 1.799 203.154587 2.52 219.149536 2.206 229.170654 0.46 247.12178 0.392 247.161484 0.216 247.165833 0.753 247.168762 0.786 247.180801 100.0 247.195816 0.65 247.203323 0.799 247.241287 0.511 335.2117 1.466 381.254089 7.523 END IONS BEGIN IONS TITLE=CCMSLIB00010140871 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140871 SCANS=11147 42.033741 1.579 44.049461 0.779 56.049313 7.6 58.064922 1.454 68.049187 0.594 70.064919 13.195 72.08049 0.608 77.038391 0.704 79.05394 1.806 82.05233 1.936 82.064896 3.727 83.060402 0.455 84.080727 0.547 91.054016 3.12 95.048935 2.536 96.068199 0.691 97.075912 64.773003 97.082504 1.2 97.087166 1.069 97.090309 0.725 98.076981 0.453 98.083733 9.79 99.09156 2.503 101.107094 1.387 103.053963 2.905 105.033348 14.807 105.045044 0.475 105.069695 14.81 107.048973 1.87 110.083626 0.998 111.091469 1.566 113.10717 2.341 117.06974 1.77 118.065216 0.455 121.064697 4.868 129.06987 0.703 130.064941 0.478 131.085495 1.54 132.080643 0.973 134.060196 0.44 135.080475 1.347 144.080811 1.083 146.096313 0.949 149.096024 0.599 158.096573 1.903 160.112213 3.066 162.091232 0.68 173.107697 0.964 173.516327 0.469 173.528687 0.648 186.115402 1.149 201.13887 38.462002 201.155167 0.65 202.147018 0.823 203.154648 2.315 219.149521 0.957 229.170654 0.61 247.12178 0.52 247.180817 100.0 247.203323 1.06 247.241287 0.679 335.2117 1.945 381.254089 9.981 END IONS BEGIN IONS TITLE=CCMSLIB00010140872 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140872 SCANS=11148 42.033741 2.437 44.049461 1.203 56.049313 11.733 58.064922 2.244 68.049187 0.917 70.064896 20.370001 72.08049 0.939 77.038391 1.086 79.05394 2.788 82.05233 2.989 82.064896 5.754 83.060402 0.702 84.080727 0.845 91.054016 4.817 95.048935 3.915 96.068199 1.067 97.075821 100.0 97.082634 1.853 97.087166 1.651 97.090309 1.119 98.076981 0.7 98.083633 15.114 99.091461 3.864 101.107094 2.141 103.053963 4.485 105.033302 22.860001 105.045044 0.733 105.069695 22.864 107.048973 2.888 110.083626 1.541 111.091469 2.417 113.10717 3.614 117.06974 2.733 118.065216 0.702 121.064674 7.516 129.06987 1.085 130.064941 0.738 131.085495 2.377 132.080643 1.502 134.060196 0.68 135.080505 0.979 144.080811 1.671 146.096313 1.466 158.096573 2.938 160.112167 4.733 162.091232 1.05 173.107697 1.489 173.528137 0.955 186.115402 1.773 201.138977 17.927999 202.147018 1.271 219.149536 1.477 247.181335 1.093 END IONS BEGIN IONS TITLE=CCMSLIB00010140873 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140873 SCANS=11149 70.06514 2.216 97.076019 52.063999 97.082207 0.7 98.083847 6.756 99.091644 2.682 105.033493 5.884 121.064789 1.362 135.08046 1.818 149.096024 0.809 160.112442 0.726 173.516327 0.633 201.138809 51.916 201.155167 0.878 203.154587 3.125 219.149506 1.062 229.170654 0.824 247.180756 100.0 247.203323 1.431 335.211548 1.727 381.253998 1.233 END IONS BEGIN IONS TITLE=CCMSLIB00010140874 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140874 SCANS=11150 97.076103 8.102 98.084068 0.921 99.091728 0.457 105.033463 0.663 173.529205 0.648 201.138916 14.271 203.154785 1.066 247.12178 0.52 247.180862 100.0 247.241287 0.679 335.211792 1.945 381.254089 9.981 END IONS BEGIN IONS TITLE=CCMSLIB00010140875 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140875 SCANS=11151 42.033714 2.437 44.049397 1.203 56.049305 11.598 58.064926 2.077 68.049187 0.917 70.064888 20.370001 72.080551 0.939 77.038391 1.086 79.05394 2.788 82.052338 2.989 82.064896 5.754 83.060402 0.702 84.080704 0.845 91.054024 4.817 95.048889 3.915 96.068199 1.067 97.075813 100.0 97.082642 1.853 97.087135 1.259 97.090309 1.119 98.076981 0.7 98.083633 15.114 99.091454 3.864 101.106956 1.467 103.053932 4.262 105.033287 22.860001 105.069687 22.864 107.048988 2.536 110.083633 1.541 111.091347 1.628 113.107193 3.614 117.069756 2.733 118.065216 0.702 121.064697 7.402 129.069977 1.085 130.064941 0.738 131.085495 2.377 132.080612 1.284 134.060196 0.68 135.080322 0.979 144.080994 1.671 146.096313 1.466 158.096497 2.734 160.112183 4.733 162.091476 0.927 173.107559 1.489 173.528854 0.902 186.115479 1.498 201.138947 17.848 202.146896 1.271 219.149429 1.477 247.181412 1.093 END IONS BEGIN IONS TITLE=CCMSLIB00010140876 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140876 SCANS=11152 70.065109 2.365 97.075981 55.556 97.082207 0.747 98.083817 7.209 99.091545 2.862 105.033447 6.279 121.064644 1.363 135.080353 1.939 149.096115 0.857 160.112289 0.726 173.516327 0.675 201.138763 55.397999 201.155167 0.936 203.154404 3.153 219.149292 1.133 229.170273 0.879 247.180679 100.0 247.203323 1.527 335.211151 1.456 381.252472 0.825 END IONS BEGIN IONS TITLE=CCMSLIB00010140877 PEPMASS=381.254 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=MCE-DRUG NAME=Eprazinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140877 SCANS=11153 97.076103 8.102 98.084076 0.921 99.091728 0.457 105.033463 0.663 201.138916 14.271 203.154816 1.066 247.121658 0.52 247.180862 100.0 247.241394 0.679 335.21167 1.945 381.254089 9.981 END IONS BEGIN IONS TITLE=CCMSLIB00010140878 PEPMASS=477.394 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=MCE-DRUG NAME=Panaxatriol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140878 SCANS=11154 41.038658 13.459 43.017918 18.253 43.054302 5.684 51.02298 1.44 53.038616 4.534 55.054234 17.784 57.069878 3.722 63.022915 3.171 65.038567 7.419 66.04641 1.468 67.054192 75.179001 69.069809 21.832001 71.049126 4.545 71.085487 1.721 76.03067 1.558 77.038544 3.304 78.046371 4.654 79.054184 14.389 80.062065 2.17 81.069824 62.082001 83.085274 5.451 89.038536 4.668 91.054192 11.519 93.069786 19.587 94.077759 1.137 95.049133 3.798 95.085434 41.764 99.080315 31.896 102.046387 6.4 105.069855 20.837 107.085449 29.635 109.101143 100.0 115.054222 15.608 117.06987 1.515 119.085495 31.408001 120.088844 3.494 121.101105 23.938 123.116791 38.335999 126.046318 1.764 127.05426 1.767 127.111732 84.503998 127.122658 2.738 128.062057 23.988001 129.069962 1.762 131.085571 4.384 133.101242 22.708 135.116852 14.303 137.133163 2.689 143.085388 2.58 145.101288 17.792999 147.116882 21.132999 149.132568 6.809 149.7034 1.652 149.711151 2.693 149.713333 2.437 149.715897 5.235 149.719086 3.027 149.72493 2.231 149.732758 1.094 151.111801 3.174 157.101364 3.255 159.116989 11.211 161.132599 19.112 163.148499 7.076 171.117172 4.132 173.132965 8.73 173.521667 4.282 173.524872 4.454 173.531296 3.004 175.14856 6.075 177.164749 2.623 185.132843 5.539 187.148468 15.711 189.163971 10.386 191.17981 2.865 199.148666 3.242 201.163666 3.929 203.180099 16.025 205.159058 5.926 207.175018 15.11 213.164642 3.091 215.180115 7.536 217.19548 41.623001 233.190613 4.478 273.223145 2.818 405.353149 5.62 423.363678 14.036 441.373871 10.826 459.384979 11.85 477.394684 5.951 END IONS BEGIN IONS TITLE=CCMSLIB00010140879 PEPMASS=477.394 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=MCE-DRUG NAME=Panaxatriol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140879 SCANS=11155 55.054131 11.218 57.069859 4.404 67.054085 20.822001 69.069717 21.893 79.05407 8.861 81.069748 73.466003 83.085274 6.451 91.054115 8.487 93.069756 23.179001 95.085403 49.422001 99.080307 37.744999 105.069847 24.658001 107.085426 35.069 109.101097 93.559998 119.085503 37.167999 120.088844 4.135 121.101097 28.327 123.116768 44.348 127.111732 100.0 127.122658 3.24 131.085571 5.188 133.101257 26.872 135.116882 16.924999 137.133163 3.183 143.085388 3.053 145.101288 21.056 147.116898 25.007999 149.132568 8.057 149.713333 2.884 151.111801 3.756 157.101364 3.852 159.116989 13.266 161.13266 22.617001 163.148499 8.374 171.117172 4.89 173.132965 10.331 173.521652 5.067 173.524094 5.27 173.531296 3.555 175.148697 7.19 177.164749 3.104 185.132843 6.555 187.148468 18.591 189.163971 12.29 191.17981 3.39 199.148666 3.837 201.163666 4.649 203.180099 18.962999 205.159058 7.012 207.175018 17.881001 213.164642 3.658 215.180115 8.918 217.195786 33.195 233.190613 5.299 273.223145 3.335 405.353149 6.65 423.363678 16.610001 441.373871 12.811 459.384979 14.023 477.394684 7.042 END IONS BEGIN IONS TITLE=CCMSLIB00010140880 PEPMASS=477.394 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=MCE-DRUG NAME=Panaxatriol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140880 SCANS=11156 55.054131 11.99 57.069859 4.707 67.054085 22.254999 69.069702 23.4 79.05407 9.471 81.069733 78.523003 83.085274 6.895 91.054115 9.071 93.069756 24.774 95.085396 52.823002 99.080238 9.803 105.069847 26.355 107.085403 37.483002 109.101074 100.0 119.085472 39.726002 121.101067 30.277 123.116768 44.490002 127.111496 8.848 131.085571 5.545 133.101288 28.722 135.116882 18.09 143.085388 3.263 145.101273 22.504999 147.116898 26.729 149.132706 8.612 151.111725 4.014 157.101364 4.117 159.116943 14.179 161.13269 24.174 163.148239 5.8 171.117172 5.226 173.132965 11.042 173.521652 5.415 175.148773 5.309 185.132843 7.006 187.148422 15.245 189.163971 11.953 199.148666 4.101 201.163681 4.211 END IONS BEGIN IONS TITLE=CCMSLIB00010140881 PEPMASS=477.394 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=MCE-DRUG NAME=Panaxatriol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140881 SCANS=11157 69.069832 3.946 81.069771 22.283001 95.085403 33.455002 99.080338 43.710999 107.08548 12.785 109.10112 100.0 119.085579 19.127001 120.089073 3.569 121.101135 13.042 123.116791 51.358002 127.111778 80.628998 127.122658 3.752 133.101151 11.008 135.116867 7.015 137.133163 3.686 145.101395 3.383 147.116821 14.877 149.132477 7.855 151.111877 4.161 159.117111 4.56 161.132645 14.427 163.148682 9.697 173.524094 6.104 175.14859 8.326 177.164749 3.594 187.148499 21.530001 189.163956 14.233 191.17981 3.926 201.163651 5.384 203.180038 21.733 205.159134 8.121 207.175079 20.707001 213.164642 4.237 215.18045 10.327 217.195801 38.442001 233.190063 6.137 273.223145 3.862 405.352325 7.702 423.363586 11.411 441.373932 6.797 459.384186 7.469 END IONS BEGIN IONS TITLE=CCMSLIB00010140882 PEPMASS=477.394 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=MCE-DRUG NAME=Panaxatriol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140882 SCANS=11158 81.06987 7.423 95.085411 16.662001 99.080292 29.688 107.085487 3.236 109.101089 48.355999 119.085464 8.775 120.088669 4.135 121.101257 2.893 123.11673 21.223 127.111725 100.0 133.101318 3.724 147.117035 7.485 149.132477 4.222 149.713333 2.884 161.132507 3.898 163.148468 3.398 173.531296 3.555 175.148804 2.832 187.148468 11.94 189.164001 4.683 203.180145 18.962999 205.158936 3.75 207.174942 16.441999 215.17926 3.543 217.195755 30.466 233.19136 3.951 405.354431 4.374 423.363739 16.610001 441.37384 12.811 459.385345 14.023 477.394684 7.042 END IONS BEGIN IONS TITLE=CCMSLIB00010140883 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140883 SCANS=11159 40.117229 1.013 40.119373 1.173 41.038506 8.297 53.002056 1.777 54.009972 0.416 55.017731 0.433 55.054108 1.178 56.049236 0.459 67.0541 0.421 68.049355 0.534 69.033279 100.0 69.037308 2.468 69.039871 1.906 69.041946 0.987 78.033852 0.519 79.041672 0.197 82.064911 1.386 83.072952 0.324 84.080513 1.536 96.044495 0.22 105.044716 2.152 106.052475 0.251 117.044731 0.323 118.052582 0.757 119.047867 0.365 119.060432 0.281 131.047867 0.991 131.060425 0.676 132.055618 1.257 133.063416 2.608 134.047592 0.261 135.055328 0.456 141.0448 0.221 142.052567 0.555 143.047714 0.204 144.055634 0.801 145.063522 1.565 146.058746 0.194 146.071381 0.961 147.066528 0.343 147.079224 0.209 148.074188 1.45 149.710129 0.201 149.713516 0.764 149.716904 1.314 149.719559 0.323 149.721573 0.296 152.106491 0.516 156.055756 0.269 157.063553 0.509 158.058731 0.738 158.071304 1.196 158.083969 0.254 159.055313 0.4 159.066544 0.37 159.079163 3.608 160.074371 1.677 161.08223 0.889 168.055725 0.725 168.068298 0.254 169.063614 1.241 169.076111 0.289 170.058701 0.227 170.071304 1.437 170.084183 0.335 171.066528 1.562 171.079498 0.542 172.074539 0.253 172.087128 0.328 173.082413 0.396 173.521927 0.441 173.524368 0.758 173.526825 0.848 182.955429 0.273 184.074509 0.711 184.087112 0.431 185.082275 14.412 186.066391 0.744 186.090088 7.065 186.102707 0.671 188.966034 0.418 194.071487 0.353 196.086975 2.771 196.970993 0.327 197.082321 0.35 197.094757 3.384 198.09021 0.353 198.102615 2.588 199.0979 1.087 201.113556 3.447 209.966324 0.845 210.974182 9.973 211.098221 0.662 211.981964 1.017 212.105804 1.434 213.113724 6.283 214.121445 4.121 220.971191 0.261 221.966293 0.294 223.98204 2.436 224.977661 0.579 224.989838 0.487 225.985275 0.234 226.08522 0.252 228.991028 0.429 229.108078 0.426 230.140106 0.44 234.973694 0.213 235.982162 0.32 236.977081 0.666 236.989838 0.354 237.002411 0.435 237.997879 1.917 238.992859 7.6 247.981903 2.396 249.985123 1.509 249.987762 0.646 249.993103 0.609 249.997726 0.459 250.993256 0.434 252.000534 1.003 253.108978 0.203 262.993469 0.732 264.012299 0.635 264.991913 0.207 265.008514 17.731001 265.017151 0.205 267.124207 0.236 269.140259 1.681 276.013275 2.677 277.008514 0.816 281.139801 0.346 282.148071 7.347 286.993042 0.709 291.023926 0.644 292.032104 0.91 292.96344 0.447 293.0224 0.598 293.040131 74.749001 298.16687 1.037 299.174774 1.463 307.019745 1.857 343.054535 0.969 361.029175 0.987 361.066315 61.321999 361.173279 0.394 378.088684 0.728 378.093414 10.161 END IONS BEGIN IONS TITLE=CCMSLIB00010140884 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140884 SCANS=11160 40.117229 1.013 40.119373 1.173 41.038494 8.297 53.002029 1.777 54.009972 0.416 55.017666 0.433 55.054047 1.178 56.049236 0.459 67.0541 0.421 68.04921 0.534 69.033234 100.0 69.037476 2.468 69.039871 1.906 69.041946 0.987 82.064789 1.386 84.08046 1.536 133.063126 0.944 148.074127 1.45 152.106491 0.516 159.079269 0.412 160.074295 0.738 161.08223 0.889 170.070908 0.67 171.065964 0.714 171.079849 0.542 173.528107 0.848 184.087418 0.431 185.082062 6.196 186.089874 4.559 196.086868 2.771 197.094681 3.384 198.10257 2.588 199.097916 1.087 201.113556 3.447 209.966339 0.539 210.974121 2.966 211.098373 0.662 211.981903 0.781 212.105759 1.239 213.113739 4.902 214.121353 4.121 223.981812 0.959 224.97789 0.579 228.991028 0.429 229.108078 0.426 230.140106 0.44 236.976883 0.49 237.002274 0.435 237.99971 0.443 238.992889 7.574 247.981705 2.216 249.987762 0.646 249.993103 0.609 250.993515 0.434 252.000351 1.003 262.994354 0.634 264.011108 0.635 265.008545 16.042 269.140259 1.681 276.013184 2.677 277.008484 0.816 282.148285 7.347 286.993042 0.709 291.023926 0.644 292.032043 0.91 292.96344 0.447 293.040161 74.749001 298.16687 1.037 299.174774 1.463 307.019867 1.857 343.054535 0.969 361.029175 0.987 361.066406 61.321999 361.173279 0.394 378.088684 0.728 378.093414 10.161 END IONS BEGIN IONS TITLE=CCMSLIB00010140885 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140885 SCANS=11161 41.038483 8.297 53.002029 1.777 54.009972 0.416 55.017666 0.433 55.054047 1.178 56.049236 0.459 67.0541 0.421 68.04921 0.534 69.033188 100.0 69.037476 2.468 69.039871 1.906 69.041946 0.987 82.064789 1.386 84.080452 1.536 133.063126 0.944 148.074127 1.45 159.079269 0.412 160.074295 0.738 161.08223 0.889 170.070908 0.67 171.065964 0.714 171.079849 0.542 173.528 0.848 184.087418 0.431 185.082062 6.196 186.089874 4.559 196.086868 2.771 197.094666 3.384 198.102509 2.588 199.097916 1.087 201.113419 3.447 209.966339 0.539 210.974121 2.966 211.098373 0.662 211.981903 0.781 212.105637 1.239 213.11351 4.902 214.121353 4.121 223.981812 0.959 224.97789 0.579 228.991028 0.429 236.976883 0.49 237.002274 0.435 237.99971 0.443 238.992798 7.574 247.981705 2.216 249.987762 0.646 249.993103 0.609 250.993515 0.434 252.000351 1.003 262.994354 0.634 264.011108 0.635 265.008545 16.042 269.140442 0.395 276.013245 2.677 277.008484 0.816 286.993042 0.709 291.023438 0.644 292.031769 0.91 293.04007 22.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010140886 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140886 SCANS=11162 40.117294 1.075 40.119408 0.802 41.038662 0.914 69.033401 38.610001 84.080475 0.66 152.106491 0.69 173.527298 0.687 197.094757 0.708 198.102905 0.713 201.113708 2.46 212.105911 1.294 213.1138 5.171 214.121521 1.045 229.108078 0.571 230.140106 0.589 238.992966 9.492 265.008484 2.155 269.140259 2.249 276.013031 1.174 277.008453 0.659 282.148102 9.829 291.024536 0.723 292.032349 1.091 292.96344 0.598 293.04007 100.0 299.174561 0.651 307.019623 2.484 343.054535 1.297 361.065826 54.234001 378.088684 0.974 END IONS BEGIN IONS TITLE=CCMSLIB00010140887 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140887 SCANS=11163 40.117176 1.652 40.119354 1.913 69.033295 5.641 173.529282 0.684 201.113724 1.965 213.114014 4.802 214.120941 0.673 238.993149 1.684 269.140106 0.867 282.148529 9.184 293.040436 44.452999 298.16687 1.692 299.174835 2.386 307.020264 1.763 361.029175 1.61 361.066772 100.0 361.173279 0.643 378.093414 16.57 END IONS BEGIN IONS TITLE=CCMSLIB00010140888 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140888 SCANS=11164 41.038662 1.348 42.033852 4.151 50.015156 0.357 51.004128 6.731 51.023014 0.443 53.002243 0.437 53.038597 2.882 54.03381 1.419 55.054192 4.92 56.049408 3.943 57.013527 6.353 63.022953 0.691 65.038574 2.18 66.046417 0.27 67.041634 6.611 67.054092 0.905 68.049286 2.354 68.994644 6.039 69.013481 1.484 69.057121 1.221 74.015083 1.375 75.004066 20.576 75.022911 12.891 76.030701 0.311 77.019699 0.277 77.038551 0.63 79.054108 3.739 80.049431 6.369 81.013496 2.971 81.057266 0.36 81.06971 10.355 82.065041 65.792999 82.067368 0.845 82.070595 0.576 85.007278 0.746 91.054085 0.577 92.994652 2.127 93.033554 0.272 94.06514 0.661 95.010277 1.896 95.029137 2.423 95.049164 0.761 95.072983 0.359 99.004066 2.604 101.019722 1.945 105.013496 2.232 108.08078 0.609 110.091888 0.355 110.096336 100.0 110.098534 1.483 110.100777 0.692 110.103836 0.782 113.039688 4.468 114.027542 0.83 115.0354 0.315 119.010315 11.611 123.035271 3.137 125.01973 39.919998 125.022255 0.358 145.025925 87.690002 145.028625 1.009 145.03273 0.814 145.039566 0.558 149.715973 0.771 173.520477 0.889 173.523712 0.953 173.527954 0.756 272.12619 0.697 409.153839 21.011999 END IONS BEGIN IONS TITLE=CCMSLIB00010140889 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140889 SCANS=11165 42.033768 5.606 53.038483 1.457 54.033714 1.245 55.054092 6.884 56.049343 7.622 67.041489 1.149 67.053986 1.749 68.049217 4.55 69.057053 2.36 79.054008 7.227 80.049164 1.486 81.069664 20.018 82.064888 58.977001 82.070595 1.114 91.054039 1.116 108.080826 1.177 110.096199 100.0 110.103836 1.512 145.025864 66.846001 145.039566 1.078 173.520477 1.718 173.523712 1.842 173.527954 1.462 272.12619 1.348 409.153839 40.618 END IONS BEGIN IONS TITLE=CCMSLIB00010140890 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140890 SCANS=11166 42.033768 8.387 53.038483 2.179 54.033714 1.863 55.054085 10.299 56.049328 11.402 67.041489 1.718 67.053986 2.617 68.049255 6.807 69.057076 3.531 79.053986 10.812 80.049164 2.224 81.069656 29.945999 82.06488 88.226997 82.070595 1.666 91.054039 1.669 108.080826 1.761 110.096222 64.358002 145.025848 100.0 145.039566 1.613 173.519791 2.293 END IONS BEGIN IONS TITLE=CCMSLIB00010140891 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140891 SCANS=11167 82.064827 2.751 110.095947 36.571999 145.025696 2.855 173.520767 4.229 173.527954 3.599 409.153839 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140892 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140892 SCANS=11168 42.033768 2.244 55.054111 3.598 56.049358 6.335 67.053993 1.592 68.049156 3.162 69.057022 1.307 79.05407 2.303 81.069679 13.147 82.064896 52.612 110.09623 100.0 110.103836 1.512 145.025879 42.312 173.520828 1.536 173.523712 1.842 272.12619 1.348 409.153656 3.153 END IONS BEGIN IONS TITLE=CCMSLIB00010140893 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140893 SCANS=11169 42.033772 8.387 53.038483 2.179 54.033714 1.863 55.054111 10.299 56.049347 11.402 67.041489 1.718 67.053963 2.617 68.049271 6.807 69.057098 3.531 79.054039 10.812 80.049164 2.224 81.069687 29.945999 82.064903 88.226997 82.070595 1.666 91.054039 1.669 108.080826 1.761 110.096252 64.358002 145.025894 100.0 145.039566 1.613 END IONS BEGIN IONS TITLE=CCMSLIB00010140894 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140894 SCANS=11170 82.064827 2.751 110.095909 36.571999 145.025696 2.855 173.520767 4.229 409.153442 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140895 PEPMASS=409.153 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=MCE-DRUG NAME=Tarafenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1 INCHIAUX=UXZDMXYRRQJIBJ-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140895 SCANS=11171 42.033772 2.244 55.054089 3.598 56.049366 6.335 67.053993 1.592 68.049141 3.162 69.057022 1.307 79.05407 2.303 81.069679 13.147 82.064888 52.612 110.09623 100.0 110.103836 1.512 145.025864 42.312 173.520828 1.536 272.12619 1.348 409.1539 3.153 END IONS BEGIN IONS TITLE=CCMSLIB00010140896 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140896 SCANS=11172 41.038631 0.626 42.033936 0.114 44.049534 4.022 47.267452 0.143 47.771286 0.158 50.015144 0.47 51.022953 2.346 52.0308 0.143 53.038696 0.121 54.778664 0.138 57.057362 0.174 58.065125 0.329 61.007317 0.14 62.015083 0.421 63.022926 3.734 65.038551 23.851999 67.054222 0.348 69.06987 0.342 69.549835 0.221 70.065086 3.258 72.080742 1.923 74.015083 0.686 75.022911 0.545 76.030739 0.793 77.038551 0.641 78.046387 1.217 79.0541 0.327 85.007225 0.171 86.015091 0.488 87.022957 1.624 88.030731 0.117 89.038551 3.544 91.054199 52.589001 91.0569 0.835 91.059952 0.429 91.064354 0.442 91.06723 0.338 95.049133 1.393 98.015106 0.993 99.022934 0.415 100.030724 0.208 102.04641 1.901 103.054092 0.215 105.044746 0.181 105.062485 0.202 105.069862 2.672 109.007278 0.145 110.015144 0.355 111.022972 1.5 113.038628 0.422 115.044914 0.173 115.054222 20.823999 115.056305 0.241 115.058823 0.187 116.061981 1.039 117.069862 48.443001 117.071976 0.134 117.074829 0.495 117.077713 0.534 117.08886 0.251 119.085472 1.298 122.015121 0.872 123.022964 0.441 124.030785 0.234 125.038521 0.258 126.04641 1.096 127.054222 0.263 128.062042 2.523 129.059219 0.205 129.069916 3.695 131.085587 11.388 131.096909 0.223 134.015152 0.412 135.02298 1.294 137.038651 0.561 139.054291 1.341 141.069946 15.04 143.085617 5.317 145.06485 0.386 146.015121 0.491 147.02298 0.321 148.030899 0.279 149.03862 0.312 149.700317 0.162 149.708206 0.265 149.713547 0.382 149.716309 0.525 149.719498 0.262 149.723755 0.217 149.727081 0.115 149.73114 0.136 150.046463 1.653 151.05426 0.191 152.062073 3.457 153.070068 0.285 154.077698 0.963 155.085663 1.485 158.015228 0.229 159.022919 0.328 161.038712 2.724 162.046509 1.52 163.054337 9.384 164.06218 2.453 165.070007 16.249001 167.086456 0.199 167.999619 0.142 168.057007 0.126 169.007767 0.149 169.064957 0.494 169.101395 12.884 170.015244 0.658 171.023193 0.198 172.030838 0.163 173.038788 0.303 173.518555 0.404 173.522308 0.307 173.524445 0.426 173.532318 0.222 174.0466 1.952 175.054474 0.243 176.062241 1.571 177.070099 0.531 178.068497 0.267 178.073914 0.239 178.07785 44.859001 178.085327 0.351 178.087036 0.156 179.085678 3.245 185.038742 0.612 186.046555 0.617 187.054382 5.937 188.062225 2.917 189.059921 0.349 189.062149 0.286 189.066116 0.397 189.070007 46.041 189.075241 0.122 189.080185 0.259 190.073471 0.385 190.07782 18.323999 191.072632 0.114 191.075348 0.444 191.077515 0.463 191.081589 0.813 191.085632 77.251999 191.089691 0.768 191.093582 0.247 191.095886 0.324 191.125961 0.404 192.057068 0.178 192.092911 0.181 193.064911 0.258 193.10141 6.521 197.038849 0.241 198.04657 1.817 199.054382 1.564 200.056595 0.14 200.062195 19.908001 201.070053 9.165 202.066757 0.273 202.069016 0.263 202.077835 40.41 202.083603 0.128 202.086472 0.161 202.088943 0.263 202.092331 0.107 203.085724 9.503 204.093628 12.274 205.065063 0.304 205.101486 5.114 215.085831 0.243 216.093414 0.137 217.101517 1.435 218.10936 1.192 219.104568 0.371 219.106995 0.39 219.110718 0.13 219.117111 58.728001 219.126999 0.301 219.129608 0.414 219.132904 0.155 219.166626 0.283 247.148575 3.386 250.136276 0.325 250.159363 37.068001 278.11969 0.621 278.162415 0.844 278.190887 100.0 278.263092 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010140897 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140897 SCANS=11173 41.038597 0.26 44.049503 4.022 58.065083 0.329 65.038658 0.263 69.06987 0.342 69.549835 0.221 70.065056 3.258 72.080711 1.923 79.0541 0.327 91.054153 32.659 91.059952 0.429 91.064354 0.442 91.06723 0.338 103.053986 0.215 105.062485 0.202 105.069862 2.672 115.044914 0.173 115.054222 5.199 116.061859 0.413 117.06987 38.317001 117.077713 0.534 117.08886 0.251 119.085472 1.298 128.062027 2.523 129.059219 0.205 129.069916 3.695 131.085587 11.388 131.096909 0.223 141.069946 15.04 143.085617 5.317 145.06485 0.386 153.070068 0.285 154.077698 0.963 155.085663 1.485 165.070221 0.558 167.086456 0.199 169.101395 12.884 173.518555 0.404 173.522507 0.307 173.525482 0.23 173.532318 0.222 178.077988 34.921001 179.085724 3.245 189.070724 0.475 190.077988 1.598 191.085785 60.702 191.125961 0.404 192.092102 0.181 193.101456 6.521 202.078293 0.555 203.085907 3.068 204.093765 12.274 205.101486 5.114 217.101562 1.435 218.109421 1.192 219.117218 49.179001 219.166626 0.283 247.148575 3.386 250.136276 0.325 250.159439 37.068001 278.11969 0.621 278.162415 0.844 278.190887 100.0 278.263092 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010140898 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140898 SCANS=11174 41.038597 0.428 44.049442 6.625 58.06498 0.542 65.038658 0.434 69.069801 0.352 70.064972 5.367 72.08062 2.533 79.0541 0.539 91.054077 53.801998 91.060806 0.487 91.064354 0.727 91.06723 0.556 103.053986 0.355 105.062485 0.333 105.069771 4.402 115.044914 0.285 115.054176 8.565 116.061859 0.68 117.069778 52.911999 117.078224 0.608 117.08886 0.414 119.085258 1.002 128.061951 4.157 129.059219 0.337 129.069824 6.087 131.085526 15.414 141.069885 24.775999 143.085571 4.41 145.06485 0.635 153.070068 0.47 154.07785 1.587 155.085617 2.157 165.070221 0.918 167.086456 0.329 169.101379 6.719 173.518555 0.666 173.522995 0.505 178.077957 57.528999 179.085709 5.346 189.070724 0.783 190.077988 2.633 191.08577 100.0 191.125961 0.666 192.092102 0.298 193.101471 8.807 202.078293 0.914 203.085861 5.054 204.093781 20.219999 205.101501 5.724 217.101639 2.365 218.109421 1.964 219.117325 36.771999 250.159546 3.795 END IONS BEGIN IONS TITLE=CCMSLIB00010140899 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140899 SCANS=11175 69.549835 0.221 91.054199 1.668 117.06987 9.959 119.085449 0.916 129.069901 0.721 131.085587 2.176 141.070129 0.51 143.085602 1.669 155.085663 0.41 169.101379 6.527 173.521835 0.225 173.525482 0.23 178.079041 0.33 191.086472 0.622 193.101456 0.271 205.10144 0.477 219.117233 3.772 247.148605 3.386 250.136276 0.325 250.15947 37.068001 278.11969 0.621 278.162415 0.844 278.190887 100.0 278.263092 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010140900 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140900 SCANS=11176 44.049591 5.461 58.065205 0.563 69.069916 0.695 70.065147 6.063 72.08078 3.91 91.054245 54.491001 91.059364 0.872 105.069977 4.562 115.054367 2.809 117.069954 77.914001 117.077354 1.086 119.085587 2.639 128.062286 1.314 129.070023 6.968 131.085648 23.157 131.096909 0.453 141.070023 21.792 143.085648 10.812 154.077423 1.057 155.085709 3.02 169.101395 26.198 173.532318 0.452 178.078033 34.159 179.085739 4.158 191.085785 59.007 193.101456 13.259 203.086227 0.951 204.093674 7.83 205.101486 10.399 217.101318 0.879 218.109406 1.357 219.117188 100.0 219.166626 0.575 247.148315 0.709 250.159409 53.497002 278.190765 4.742 END IONS BEGIN IONS TITLE=CCMSLIB00010140901 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140901 SCANS=11177 44.04953 7.8 70.065086 4.567 72.080727 2.609 91.054199 54.993 105.06987 4.364 115.054306 9.586 117.069901 57.780998 128.061966 4.566 129.069885 6.497 131.085632 16.469999 141.069977 27.747999 143.085602 4.469 154.07785 2.205 155.085678 1.861 169.101501 5.947 173.518555 1.897 178.078049 59.655998 179.085617 6.331 189.070618 1.262 190.07814 2.765 191.085785 100.0 193.101486 8.22 202.07843 1.257 203.085968 5.288 204.093765 22.743 205.101486 5.829 217.101135 2.364 218.109436 2.49 219.117264 35.895 250.159409 3.505 END IONS BEGIN IONS TITLE=CCMSLIB00010140902 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140902 SCANS=11178 91.054161 1.276 117.069756 8.601 119.085205 0.686 129.070053 0.421 131.085541 1.799 141.070007 0.469 143.08548 1.374 169.101425 5.722 173.525482 0.403 191.087006 0.65 205.101669 0.51 219.117477 3.545 247.148911 3.23 250.136276 0.569 250.159729 38.776001 278.120972 0.756 278.162415 1.48 278.191254 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140903 PEPMASS=278.19 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=MCE-DRUG NAME=maprotiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 INCHIAUX=QSLMDECMDJKHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140903 SCANS=11179 44.049625 4.918 70.065178 5.476 72.080826 3.497 91.054276 47.278 105.070007 4.021 115.054466 2.521 117.069984 67.347 119.085625 1.837 128.062286 1.392 129.070084 6.991 131.085663 20.198999 131.096909 0.977 141.070068 19.879999 143.085648 7.887 155.085648 2.227 169.101425 22.379 173.532318 0.975 178.078079 32.550999 179.085678 3.266 191.0858 53.562 193.101501 12.893 203.08577 1.497 204.093781 6.962 205.101624 10.063 217.101318 1.059 218.109665 1.304 219.117233 100.0 247.148026 0.935 250.159454 52.230999 278.19101 3.86 END IONS BEGIN IONS TITLE=CCMSLIB00010140904 PEPMASS=158.14 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=MCE-DRUG NAME=Buformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN=C(N)N=C(N)N INCHI=InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) INCHIAUX=XSEUMFJMFFMCIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140904 SCANS=11180 41.038643 0.425 42.033867 0.414 43.026802 0.097 43.029114 12.767 43.03138 0.364 43.033493 0.143 44.979385 2.284 44.981781 0.053 45.044807 0.038 45.978767 0.38 45.982723 0.486 45.987213 1.26 46.986645 0.136 46.990444 0.195 46.995026 10.486 46.997486 0.334 46.999958 0.117 47.966457 0.081 47.994411 1.918 47.998367 2.645 48.001095 0.154 48.974464 0.068 56.964828 1.424 57.069893 2.071 58.028786 0.043 58.932663 0.083 59.977386 0.116 60.055588 45.145 60.059093 1.195 60.062691 0.452 60.064812 0.208 60.070995 0.061 60.481339 0.272 61.01062 9.444 61.014275 0.211 61.017902 0.116 62.010109 2.376 62.013977 6.351 62.018299 2.87 62.021877 0.151 62.986801 0.045 62.989902 2.538 63.017879 0.713 63.021809 1.996 63.025475 0.073 63.989609 0.334 63.993603 0.107 63.997677 53.111 64.001717 1.038 64.007805 0.194 64.01004 0.116 64.012352 0.075 64.985764 0.058 64.997185 9.817 65.001038 12.544 65.004494 0.341 65.007416 0.229 65.993477 0.105 67.993027 0.299 68.024284 1.212 68.98262 0.245 69.486542 0.946 70.039955 0.063 70.484505 0.051 72.08078 0.268 74.096436 1.119 74.975372 0.163 75.935455 0.178 76.998268 1.827 77.499954 0.058 77.987892 0.205 77.996178 0.107 78.491814 1.046 78.991531 0.031 79.015533 0.235 79.021172 100.0 79.026398 1.581 79.029495 1.824 79.031845 0.926 79.03511 0.387 79.038177 0.206 79.044411 0.1 79.4897 0.054 80.020332 4.749 80.023598 88.140999 80.032303 1.029 80.034691 0.804 80.037956 0.338 80.040924 0.197 80.047058 0.083 81.016922 0.167 85.05088 2.005 86.003555 3.413 86.005936 0.049 86.505234 0.183 86.993263 0.057 87.00148 0.172 87.005692 0.032 87.497108 0.378 87.929047 0.037 90.483139 0.131 95.008842 0.844 95.510567 0.039 96.006714 0.047 96.502441 0.104 97.511688 0.03 97.994751 0.099 99.091728 0.915 99.488335 1.058 99.989822 0.054 100.075699 0.129 100.486221 0.175 107.000137 0.632 107.998039 0.12 108.493599 0.893 108.994896 0.061 109.491531 0.149 115.054253 0.051 116.005447 2.308 116.118309 6.889 116.122025 0.063 116.506554 0.187 116.962021 0.035 117.003471 0.418 117.498871 0.123 118.496742 0.044 124.086967 0.086 127.513481 0.106 141.113617 4.003 149.712921 0.099 149.716019 0.08 158.110107 0.073 158.140533 13.323 158.171234 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010140905 PEPMASS=158.14 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=MCE-DRUG NAME=Buformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN=C(N)N=C(N)N INCHI=InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) INCHIAUX=XSEUMFJMFFMCIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140905 SCANS=11181 41.038593 0.425 42.033867 0.414 43.026802 0.097 43.029102 12.767 43.03138 0.364 43.033493 0.143 44.979385 2.284 44.981781 0.053 45.978767 0.38 45.982723 0.486 45.987213 1.26 46.986645 0.136 46.990444 0.195 46.995026 10.486 46.997486 0.334 46.999958 0.117 47.966457 0.081 47.994411 1.918 47.998367 2.645 48.001095 0.154 48.974464 0.068 56.964794 0.464 57.069862 2.071 60.055588 45.145 60.059093 1.195 60.062691 0.452 60.064812 0.208 60.070995 0.061 60.481606 0.058 61.01062 9.444 61.014275 0.211 61.017902 0.116 62.010109 2.376 62.013977 6.351 62.018299 2.87 62.021877 0.151 62.986801 0.045 62.989883 2.538 63.017879 0.713 63.021809 1.996 63.025475 0.073 63.989609 0.334 63.993603 0.107 63.997677 53.111 64.001717 1.038 64.003708 0.994 64.007805 0.194 64.01004 0.116 64.012352 0.075 64.997185 9.817 65.001038 12.544 65.004494 0.341 65.007416 0.229 65.993477 0.105 67.993118 0.121 68.024261 1.159 69.486526 0.34 74.09642 0.583 75.935661 0.049 76.998253 1.334 77.987717 0.056 77.996132 0.107 78.491776 0.456 79.015533 0.235 79.021172 100.0 79.026398 1.581 79.029495 1.824 79.031845 0.926 79.03511 0.387 79.038177 0.206 79.044411 0.1 80.020332 4.749 80.023598 88.140999 80.032303 1.029 80.034691 0.804 80.037956 0.338 80.040924 0.197 80.047058 0.083 81.016922 0.167 85.05088 2.005 86.003563 1.455 87.001442 0.129 90.483162 0.131 95.008858 0.062 97.994751 0.099 99.091743 0.915 99.488358 1.058 99.989792 0.054 100.486252 0.175 107.000145 0.632 107.998039 0.12 108.493668 0.893 108.994476 0.061 109.491684 0.149 116.005455 2.308 116.118431 1.787 116.506554 0.187 117.003502 0.418 127.513481 0.106 141.113861 1.163 149.712921 0.099 158.110107 0.073 158.140533 13.323 158.171234 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010140906 PEPMASS=158.14 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=MCE-DRUG NAME=Buformin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN=C(N)N=C(N)N INCHI=InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) INCHIAUX=XSEUMFJMFFMCIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140906 SCANS=11182 41.038593 0.801 42.033863 0.779 43.026802 0.184 43.029099 24.039 43.031368 0.685 43.03241 0.537 43.033493 0.269 44.979382 4.3 44.981781 0.1 45.978767 0.716 45.982723 0.914 45.987209 2.373 46.986645 0.257 46.990444 0.367 46.995022 19.743999 46.997486 0.629 46.998661 0.42 46.999958 0.221 47.966457 0.152 47.994408 3.612 47.998363 4.98 48.001095 0.29 48.974464 0.128 56.964794 0.873 57.069862 3.9 60.055592 35.959999 60.059109 0.907 60.060997 0.639 60.062675 0.39 60.481606 0.11 61.010612 17.782 61.01429 0.398 61.016167 0.296 61.017902 0.218 62.010117 4.473 62.013969 11.957 62.018295 5.404 62.021877 0.283 62.023739 0.133 62.989864 4.778 63.017879 1.343 63.021797 3.758 63.025475 0.137 63.989605 0.629 63.997662 100.0 64.001671 1.955 64.0037 1.872 64.005501 1.093 64.007805 0.366 64.01004 0.219 64.012352 0.141 64.9972 18.483999 65.001015 23.618999 65.004417 0.642 65.007416 0.431 65.009026 0.296 65.993477 0.197 67.992989 0.227 68.024254 2.181 69.486526 0.64 74.096367 0.393 76.998245 2.512 77.987717 0.105 77.996132 0.201 78.491776 0.859 79.021164 65.960999 79.026428 1.06 79.029472 1.128 79.031837 0.722 80.020332 8.942 80.024483 39.243 80.035385 0.585 80.038475 0.193 81.016991 0.136 85.050858 2.051 86.003555 2.74 87.001442 0.244 95.008858 0.116 99.091789 0.12 99.488396 0.109 116.118469 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010140907 PEPMASS=158.14 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=MCE-DRUG NAME=Buformin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN=C(N)N=C(N)N INCHI=InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) INCHIAUX=XSEUMFJMFFMCIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140907 SCANS=11183 42.033875 0.094 43.029118 4.245 43.031418 0.12 43.032436 0.1 44.979431 0.165 45.987232 0.158 46.995064 0.578 47.99445 0.109 47.99847 0.143 57.069862 1.063 60.055599 51.521 60.05909 1.364 60.061047 0.976 60.062706 0.516 60.064823 0.236 61.010635 5.01 61.01424 0.117 61.016243 0.094 62.010101 1.254 62.013988 3.599 62.018314 1.023 62.021877 0.061 62.986801 0.052 62.989929 0.672 63.017883 0.23 63.021835 0.703 63.989613 0.106 63.993603 0.122 63.997719 16.052999 64.001831 0.288 64.003738 0.319 64.005539 0.181 64.997131 2.84 65.001114 3.671 65.004784 0.104 67.993385 0.064 68.024323 0.131 74.096436 0.665 75.935661 0.056 76.998276 0.574 79.015533 0.268 79.021187 100.0 79.026398 1.645 79.029518 1.802 79.03186 1.018 79.035065 0.419 79.038116 0.193 79.044472 0.084 80.023643 71.695999 80.032494 0.999 80.034843 0.692 80.038132 0.338 80.041084 0.158 80.047577 0.054 81.016991 0.19 85.050896 2.288 86.003593 0.591 90.483162 0.149 97.994751 0.113 99.091751 1.044 99.488358 1.207 99.989792 0.061 100.486252 0.2 107.000084 0.721 107.998039 0.137 108.493652 1.019 108.994476 0.069 109.491661 0.17 116.00544 0.35 116.118423 2.039 141.113815 1.208 158.140457 2.112 END IONS BEGIN IONS TITLE=CCMSLIB00010140908 PEPMASS=158.14 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=MCE-DRUG NAME=Buformin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN=C(N)N=C(N)N INCHI=InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) INCHIAUX=XSEUMFJMFFMCIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140908 SCANS=11184 43.029087 1.052 46.995132 0.098 57.069843 0.202 60.055569 43.208 60.059093 1.176 60.060909 0.825 60.062679 0.417 60.064796 0.208 60.070995 0.061 61.010612 1.594 62.010075 0.35 62.013977 1.015 62.018299 0.251 62.99004 0.166 63.021854 0.136 63.997715 3.101 64.002029 0.063 64.997093 0.564 65.001144 0.692 74.09642 0.352 79.021164 100.0 79.02639 1.581 79.02948 1.824 79.03183 0.926 79.035149 0.387 79.038231 0.206 79.044365 0.1 80.023361 88.140999 80.032143 1.029 80.034302 0.804 80.037643 0.338 80.040817 0.197 80.046761 0.083 81.0168 0.14 85.05088 1.176 99.091728 0.691 107.000282 0.285 108.493683 0.761 109.491714 0.13 116.005455 2.308 116.118431 1.48 116.506554 0.187 117.003502 0.418 127.513481 0.106 141.113907 1.163 149.712921 0.099 158.110107 0.073 158.140549 13.323 158.171234 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010140909 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140909 SCANS=11185 40.018288 0.658 41.038685 0.157 43.029179 0.354 51.022999 0.239 53.997604 0.102 55.029152 2.826 65.013466 6.646 65.038612 0.716 66.021278 0.141 66.041969 0.197 67.029106 5.181 70.517387 0.103 74.015137 0.071 75.02301 0.109 77.013466 0.601 77.038635 0.675 78.042007 0.206 78.04644 0.36 79.04982 0.121 79.054268 0.24 80.057686 0.105 82.040031 1.206 91.054283 1.759 92.024384 11.796 92.026985 0.185 92.057602 0.821 94.040047 0.874 95.049202 0.7 96.052544 0.128 98.01516 0.105 99.023117 0.114 103.054306 0.509 104.057655 0.16 104.062096 0.347 105.044762 0.113 105.065414 0.246 107.08567 0.173 109.050964 1.264 115.05439 0.668 116.049629 0.097 116.057625 0.174 117.069977 0.149 118.073418 0.221 119.035316 18.975 119.037842 0.31 119.040276 0.186 119.085571 3.932 120.088898 2.645 121.092125 0.237 122.015182 0.199 122.999794 0.123 123.023094 0.106 125.038712 0.627 126.046494 0.659 127.041801 0.215 128.0495 0.175 130.065262 0.242 132.080688 0.638 136.048584 0.168 136.052094 0.165 136.055832 0.412 136.061813 100.0 136.064133 1.763 136.068115 0.972 136.072266 0.561 136.080292 0.454 136.085342 0.337 137.045898 9.025 139.05426 0.104 142.065292 0.323 143.0495 0.15 149.015533 0.105 149.038742 1.019 149.707047 0.171 149.713593 0.171 149.71611 0.546 149.721268 0.214 149.729584 0.136 150.046524 1.158 151.041855 0.211 151.054382 0.326 152.049652 1.426 152.062164 0.638 153.057449 2.23 154.040146 0.099 162.010681 0.145 163.05455 0.147 165.01033 0.161 167.049316 0.213 169.065063 0.419 170.060333 0.951 173.039093 0.127 173.52179 0.26 173.525024 0.344 173.528183 0.32 174.046738 3.142 175.041977 1.254 175.054535 0.878 176.04982 1.652 176.062363 2.978 177.057587 1.987 177.070175 1.061 178.06546 0.12 179.01358 0.123 179.026077 0.099 179.073227 0.159 180.021439 0.438 180.055939 0.207 185.059982 0.109 186.010956 0.216 187.054642 0.211 188.026428 5.164 188.062332 0.14 189.070145 0.445 190.065445 0.13 191.085785 0.132 193.065063 0.805 194.060318 0.782 198.046692 0.234 201.057571 2.912 201.070251 0.204 202.054367 0.146 202.065384 21.086 202.077271 0.362 203.061554 0.227 203.064484 0.099 203.073242 36.206001 203.082001 0.212 203.084549 0.206 204.0215 0.197 204.055893 0.204 204.081116 5.063 205.029373 0.433 206.037186 0.157 207.068207 1.322 212.093643 0.389 216.081512 0.123 217.089172 1.442 218.097092 0.906 219.080902 0.133 219.104843 0.146 220.076187 0.661 227.073639 0.439 228.081406 0.878 229.089279 0.929 231.054703 0.182 231.05809 0.113 231.063492 0.4 231.068329 23.9 231.081863 0.15 232.076172 9.561 235.063187 0.25 238.042282 1.007 239.050247 0.124 244.075974 0.1 245.084259 0.194 246.091843 0.921 247.099533 0.373 254.073364 0.12 263.058136 1.25 264.057861 1.108 266.037262 7.597 267.010376 0.243 267.019165 0.348 267.023224 0.121 267.028168 0.293 267.031464 0.24 267.039093 0.28 267.045013 45.132999 267.058502 0.181 267.061829 0.29 267.066498 0.117 281.061005 0.134 282.044769 0.133 282.05014 0.351 282.054108 0.176 282.068604 51.293999 282.086639 0.332 282.140991 0.247 283.071777 0.106 417.123871 3.886 END IONS BEGIN IONS TITLE=CCMSLIB00010140910 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140910 SCANS=11186 119.035156 2.062 119.085388 4.197 120.088722 2.477 121.092041 0.62 132.080688 1.672 136.06163 100.0 136.071793 1.471 136.080292 1.189 136.085342 0.884 137.045853 3.943 173.528183 0.839 188.026413 3.564 203.073547 3.017 204.080444 0.751 207.06842 0.741 212.093643 1.019 217.089462 0.664 218.097458 0.93 228.081726 0.537 229.08963 1.333 231.068588 17.683001 232.076553 7.836 246.091873 1.438 247.099304 0.695 263.058258 3.276 264.0578 0.993 266.03772 3.843 267.010376 0.637 267.019165 0.912 267.04541 81.074997 282.068726 97.163002 282.140991 0.648 417.123871 10.185 END IONS BEGIN IONS TITLE=CCMSLIB00010140911 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140911 SCANS=11187 119.035156 2.544 119.085526 3.459 120.08889 2.348 132.080948 1.954 136.061783 77.880997 136.071121 1.376 137.045853 4.863 173.527725 0.97 188.026413 4.396 203.073547 3.721 204.080444 0.927 207.06842 0.914 217.089462 0.819 218.097458 1.147 228.081726 0.663 229.08963 1.645 231.068588 21.809999 232.076553 9.666 246.091873 1.774 247.099304 0.858 263.058258 4.04 264.0578 1.225 266.03772 4.74 267.010376 0.786 267.019165 1.124 267.045441 100.0 282.069275 12.689 END IONS BEGIN IONS TITLE=CCMSLIB00010140912 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140912 SCANS=11188 119.085152 4.197 120.088547 2.477 121.092041 0.62 132.080444 1.672 136.061478 100.0 136.072296 1.471 136.080292 1.189 136.085342 0.884 173.528488 0.839 212.093552 1.019 267.044983 9.581 282.068604 97.163002 282.140991 0.648 417.124329 1.425 END IONS BEGIN IONS TITLE=CCMSLIB00010140913 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140913 SCANS=11189 119.085579 6.354 120.088791 3.253 136.061783 93.717003 173.52832 1.484 212.09375 1.862 267.046417 1.608 282.068909 100.0 417.12381 21.575001 END IONS BEGIN IONS TITLE=CCMSLIB00010140914 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140914 SCANS=11190 119.035156 2.544 119.085526 3.459 120.08889 2.348 132.080948 1.954 136.061783 77.880997 136.071121 1.376 137.045853 4.863 173.527725 0.97 188.026413 4.396 203.073547 3.721 204.080444 0.927 207.06842 0.914 217.089462 0.819 218.097458 1.147 228.081726 0.663 229.08963 1.645 231.068604 21.809999 232.076553 9.666 246.091873 1.774 247.099304 0.858 263.058258 4.04 264.0578 1.225 266.03772 4.74 267.010376 0.786 267.019165 1.124 267.045441 100.0 282.069275 12.689 END IONS BEGIN IONS TITLE=CCMSLIB00010140915 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140915 SCANS=11191 119.085152 4.197 120.088547 2.477 121.092041 0.62 132.080444 1.672 136.061462 100.0 136.072296 1.471 136.080292 1.189 136.085342 0.884 173.527588 0.839 212.093552 1.019 267.044983 9.581 282.068573 97.163002 282.140991 0.648 417.124329 1.425 END IONS BEGIN IONS TITLE=CCMSLIB00010140916 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 INCHIAUX=SJVQHLPISAIATJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140916 SCANS=11192 119.085632 6.354 120.088791 3.253 136.061829 93.717003 212.09375 1.862 267.046417 1.608 282.068939 100.0 417.123901 21.575001 END IONS BEGIN IONS TITLE=CCMSLIB00010140917 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140917 SCANS=11193 42.03392 0.124 56.013107 0.193 56.049538 0.689 57.013565 18.058001 59.029217 5.823 62.015148 0.577 63.022972 8.438 81.013527 0.623 82.065132 1.259 83.029182 39.039001 83.031776 0.494 84.044373 3.612 85.039444 0.927 89.038628 3.111 99.055206 0.722 107.029266 0.133 109.040459 0.531 109.044792 100.0 109.047638 1.307 109.050568 0.376 109.052979 0.946 109.057938 0.782 109.062096 0.48 125.034576 0.287 140.081619 1.034 143.045303 0.158 149.715149 0.882 149.717789 0.389 165.066116 0.489 168.07605 0.317 171.040207 0.732 173.521194 0.393 173.523651 0.481 173.525726 0.344 183.076675 3.985 193.077332 4.803 208.072113 0.46 226.082565 1.154 236.06694 1.826 253.093445 2.119 278.093994 0.627 361.130859 5.054 445.163513 1.137 END IONS BEGIN IONS TITLE=CCMSLIB00010140918 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140918 SCANS=11194 82.065025 0.545 83.028984 1.634 84.044243 1.879 85.039444 1.608 99.055206 1.252 109.044609 100.0 109.052979 1.641 109.057938 1.357 109.062096 0.833 140.081619 1.793 149.715271 0.505 168.07605 0.549 171.040176 0.904 173.521042 0.681 173.523636 0.834 183.076706 4.929 193.077332 8.329 226.082321 1.13 236.06691 3.166 253.093445 3.674 278.093994 1.087 361.130859 8.765 445.163513 1.972 END IONS BEGIN IONS TITLE=CCMSLIB00010140919 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140919 SCANS=11195 109.044846 100.0 109.053719 2.682 149.715271 2.692 173.522766 4.403 193.077454 44.443001 236.067093 3.564 253.093643 19.605 278.094604 5.799 361.131012 46.772999 445.163513 10.522 END IONS BEGIN IONS TITLE=CCMSLIB00010140920 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140920 SCANS=11196 82.065025 0.545 83.028984 1.634 84.044243 1.879 85.039444 1.608 99.055206 1.252 109.044693 100.0 109.052345 1.641 109.058067 1.243 109.062225 0.833 140.081696 1.793 171.040176 0.904 173.52449 0.834 183.076706 4.929 226.082932 1.13 236.067337 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010140921 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=MCE-DRUG NAME=Raltegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140921 SCANS=11197 109.044426 100.0 109.053604 1.507 109.057823 1.909 109.061958 1.137 140.081543 2.449 168.07605 0.773 173.521042 0.958 193.076935 3.56 226.081665 1.491 236.066788 4.455 253.093201 4.159 278.093048 0.952 361.130676 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00010140922 PEPMASS=450.126 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=MCE-DRUG NAME=(S)-crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 INCHIAUX=KTEIFNKAUNYNJU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140922 SCANS=11198 42.033943 3.071 43.029129 0.402 50.015167 0.284 51.023018 3.132 53.038677 0.663 54.033913 0.4 55.054302 25.139 56.049549 19.101999 57.069954 0.657 65.037033 0.275 67.041718 0.65 67.054268 1.786 68.049522 2.927 77.026047 0.35 77.038612 1.646 78.033867 3.152 79.041679 0.611 79.054253 0.496 80.049507 1.015 81.044762 0.547 82.065193 2.951 83.073029 2.636 84.044441 0.419 84.080818 52.480999 84.083778 0.515 92.036926 0.502 93.044792 1.068 94.052605 1.375 94.065178 2.517 95.049194 1.178 95.060448 0.381 96.044479 0.542 104.037018 0.462 104.04953 8.933 105.033562 2.18 105.0448 16.719 106.028824 0.33 106.052605 0.802 107.060448 1.13 110.047531 0.934 110.06015 0.319 119.060616 0.342 120.044685 0.316 120.055717 2.087 121.063477 0.73 121.076111 0.576 122.060089 0.4 122.07132 1.326 123.055382 2.78 131.060455 0.975 132.044525 0.989 132.05574 15.808 133.039734 1.794 134.071381 0.413 135.055374 0.56 142.04007 0.453 147.066666 0.345 148.063309 0.589 148.074478 2.051 149.058533 1.713 149.071106 3.289 149.082275 0.667 149.709473 0.57 149.714798 2.049 149.717438 1.49 149.725037 0.521 150.055099 0.378 150.06636 3.087 151.050308 0.3 155.006058 0.327 159.066757 2.854 160.05072 3.343 173.517502 0.74 173.522018 1.174 173.524689 1.113 173.526871 0.456 176.065109 0.309 176.069595 12.328 177.068176 0.64 177.070358 0.46 177.072754 0.355 177.077377 100.0 177.086472 0.845 178.061325 0.474 190.982758 0.31 259.111053 0.655 259.143097 32.773998 260.134827 0.574 260.150879 93.93 260.163696 0.408 260.167175 0.673 261.154419 0.308 367.052643 1.864 450.127319 6.97 END IONS BEGIN IONS TITLE=CCMSLIB00010140923 PEPMASS=450.126 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=MCE-DRUG NAME=(S)-crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 INCHIAUX=KTEIFNKAUNYNJU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140923 SCANS=11199 55.054287 13.525 56.049507 18.136999 67.05426 2.694 68.0495 4.849 82.065231 4.572 83.073021 3.122 84.08065 45.948002 104.049362 1.926 105.044975 1.312 132.055923 2.568 149.071304 1.474 149.714722 1.026 173.517502 1.362 173.520813 2.161 176.069595 11.936 177.077362 100.0 259.111053 1.206 259.143188 45.632 260.15094 66.845001 367.052643 3.43 450.127319 12.829 END IONS BEGIN IONS TITLE=CCMSLIB00010140924 PEPMASS=450.126 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=MCE-DRUG NAME=(S)-crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 INCHIAUX=KTEIFNKAUNYNJU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140924 SCANS=11200 55.05431 13.525 56.049553 18.136999 67.05426 2.694 68.0495 4.849 82.065231 4.572 83.073029 3.122 84.080826 45.948002 104.049362 1.926 105.044975 1.312 132.055923 2.568 149.071304 1.474 176.069656 11.936 177.077393 100.0 260.15094 15.857 END IONS BEGIN IONS TITLE=CCMSLIB00010140925 PEPMASS=450.126 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=MCE-DRUG NAME=(S)-crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 INCHIAUX=KTEIFNKAUNYNJU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140925 SCANS=11201 55.054115 2.622 56.049305 6.169 83.072998 1.834 84.08046 44.905998 173.520813 3.233 176.069412 6.548 177.077179 22.257 259.111053 1.804 259.143219 68.265999 260.15097 100.0 367.052246 5.132 450.127533 4.882 END IONS BEGIN IONS TITLE=CCMSLIB00010140926 PEPMASS=450.126 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=MCE-DRUG NAME=(S)-crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 INCHIAUX=KTEIFNKAUNYNJU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140926 SCANS=11202 84.080399 30.861 149.714722 3.803 173.517502 5.046 177.077225 4.167 259.143158 100.0 260.150848 93.990997 367.053436 6.674 450.127258 47.537998 END IONS BEGIN IONS TITLE=CCMSLIB00010140927 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140927 SCANS=11203 41.038681 3.74 42.033943 2.147 43.041744 0.478 44.049576 11.611 56.049625 0.327 57.069942 15.554 58.065174 100.0 58.06736 0.476 70.065155 1.177 72.080803 1.392 86.096413 1.921 100.112083 42.769001 100.115105 0.426 100.118851 0.65 114.127792 19.634001 128.143463 2.434 142.15918 14.745 149.70462 0.451 149.712769 0.73 149.71637 0.852 149.719559 0.276 149.725708 0.539 170.190582 33.117001 173.513885 0.968 173.517715 0.955 173.522446 1.206 173.526764 1.105 173.532959 1.252 176.062378 0.328 215.094894 0.62 294.08136 1.546 435.265045 1.187 557.307007 6.877 END IONS BEGIN IONS TITLE=CCMSLIB00010140928 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140928 SCANS=11204 44.049484 1.978 57.069771 2.126 58.065052 56.999001 86.09626 3.336 100.111992 100.0 100.118851 1.519 114.127762 8.479 128.143448 4.407 142.15918 34.476002 170.19075 13.23 173.513885 2.264 173.517715 2.233 173.527496 2.583 173.532959 2.928 215.094894 1.449 294.08136 3.614 435.265045 2.776 557.307007 16.08 END IONS BEGIN IONS TITLE=CCMSLIB00010140929 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140929 SCANS=11205 44.049484 2.946 57.069771 3.167 58.065048 84.903 86.096275 4.969 100.111984 100.0 114.127777 8.886 128.143417 4.864 142.159195 17.919001 170.190506 3.182 173.513885 3.372 173.51767 2.797 173.532776 4.362 215.094894 2.159 END IONS BEGIN IONS TITLE=CCMSLIB00010140931 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140931 SCANS=11207 58.06506 24.235001 86.096245 2.68 100.112 100.0 100.118851 1.519 114.127754 8.479 128.143463 4.407 142.15918 34.476002 170.190781 13.23 173.517746 2.233 173.533295 1.523 294.08136 3.614 435.265045 2.776 557.307068 2.442 END IONS BEGIN IONS TITLE=CCMSLIB00010140932 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140932 SCANS=11208 44.049484 2.946 57.069839 3.167 58.06506 84.903 86.096283 4.969 100.112007 100.0 114.127838 8.886 128.143417 4.864 142.159241 17.919001 170.190414 2.891 173.513885 3.372 173.532776 4.362 END IONS BEGIN IONS TITLE=CCMSLIB00010140934 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140934 SCANS=11210 58.065063 24.235001 86.096329 2.68 100.112007 100.0 100.118851 1.519 114.127716 8.479 128.143417 4.407 142.15918 34.476002 170.190796 13.23 173.517746 2.233 294.081268 3.614 435.265015 2.776 557.307068 2.442 END IONS BEGIN IONS TITLE=CCMSLIB00010140935 PEPMASS=1109.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ginsenoside rb1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 INCHIAUX=GZYPWOGIYAIIPV-JBDTYSNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140935 SCANS=11211 85.02829 58.132999 127.038757 38.009998 145.0495 100.0 149.712631 28.764 163.060013 47.664001 173.514206 25.048 173.533554 33.823002 325.11322 24.875 END IONS BEGIN IONS TITLE=CCMSLIB00010140936 PEPMASS=1109.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ginsenoside rb1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 INCHIAUX=GZYPWOGIYAIIPV-JBDTYSNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140936 SCANS=11212 85.028191 100.0 127.039124 45.666 145.049332 56.219002 END IONS BEGIN IONS TITLE=CCMSLIB00010140938 PEPMASS=1109.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ginsenoside rb1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 INCHIAUX=GZYPWOGIYAIIPV-JBDTYSNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140938 SCANS=11214 85.028366 51.712002 127.038498 38.009998 145.049561 100.0 163.060013 47.664001 173.514206 25.048 173.533554 33.823002 325.11322 24.875 END IONS BEGIN IONS TITLE=CCMSLIB00010140939 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140939 SCANS=11215 41.038574 2.393 42.03392 0.349 50.015179 0.618 51.022999 12.366 52.01825 2.821 53.002239 0.425 56.013168 0.189 56.049519 0.191 60.530418 0.233 61.010471 0.254 62.015163 0.557 62.018303 0.344 64.018242 0.205 65.038605 1.077 67.0541 0.307 68.049507 0.157 69.069771 8.715 70.065063 0.298 74.015114 2.1 75.010391 0.37 75.022949 16.455 75.025513 0.162 76.018196 6.858 78.033852 8.156 79.029091 0.111 84.080688 1.678 84.959618 0.263 88.018219 0.141 89.026047 0.171 92.0495 7.704 93.044792 0.123 94.0289 0.149 95.04921 0.277 96.044426 1.317 100.01815 0.138 102.033867 25.816 102.037918 0.223 103.029106 1.237 105.044762 0.138 110.060074 1.708 111.044098 0.302 112.075661 3.706 119.060417 1.041 120.044456 13.546 121.039703 1.042 127.029205 0.126 129.039093 0.136 129.0448 27.513 129.050415 0.2 130.040054 11.993 131.060379 1.059 133.039658 0.437 147.048462 0.202 147.055374 31.672001 147.06218 0.211 149.705551 0.158 149.713013 0.241 149.716415 0.337 149.718735 0.232 149.724792 0.113 149.7276 0.18 151.050217 0.349 157.009171 0.572 157.016159 0.354 157.029068 0.407 157.032166 0.51 157.03978 89.327003 157.047791 0.603 157.051132 17.132 157.058075 0.106 157.070587 0.319 157.079697 0.255 158.048157 0.135 159.055328 0.456 163.958923 0.22 173.52417 0.205 179.955231 0.287 242.055038 0.248 242.071274 0.793 242.082977 0.716 242.129333 100.0 242.158264 0.233 242.176239 0.326 242.187622 0.668 242.204529 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010140940 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140940 SCANS=11216 41.038559 2.393 56.049519 0.191 60.530418 0.233 61.010471 0.254 62.018303 0.344 67.0541 0.307 69.06974 8.715 70.065063 0.298 78.033661 0.311 84.080688 1.678 84.959618 0.263 92.049438 0.764 102.033699 0.49 110.059753 0.289 112.075653 3.706 120.044327 1.199 129.044769 6.54 130.040039 0.757 131.060364 1.059 133.039551 0.437 147.055374 28.708 157.009171 0.572 157.016159 0.354 157.028366 0.407 157.039734 89.327003 157.051514 12.47 157.070587 0.319 157.079697 0.255 159.055328 0.456 163.958923 0.22 173.52417 0.205 179.955231 0.287 242.055038 0.248 242.071274 0.793 242.082977 0.716 242.129333 100.0 242.158264 0.233 242.176239 0.326 242.187622 0.668 242.204529 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010140941 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140941 SCANS=11217 41.038548 5.436 56.049519 0.435 62.018345 0.71 67.054115 0.698 69.069733 16.356001 70.065125 0.445 78.033661 0.705 84.080605 2.181 84.959648 0.582 92.049438 1.735 102.033699 1.112 110.059753 0.656 112.075569 2.298 120.044327 2.723 129.044739 14.858 130.040039 1.719 131.060379 2.405 133.039551 0.993 147.055359 65.216003 157.028366 0.924 157.039658 100.0 157.051514 28.329 157.070587 0.725 159.055649 0.509 242.129501 0.61 END IONS BEGIN IONS TITLE=CCMSLIB00010140942 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140942 SCANS=11218 60.530418 0.233 69.069893 0.517 84.080856 0.321 112.075806 1.657 157.039856 17.9 163.958923 0.22 173.52417 0.205 179.955231 0.287 242.055038 0.248 242.071274 0.793 242.082977 0.716 242.129318 100.0 242.158264 0.233 242.176239 0.326 242.187622 0.668 242.204529 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010140943 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140943 SCANS=11219 41.038586 1.227 61.010471 0.285 62.018265 0.385 67.054085 0.274 69.06974 9.756 70.065025 0.334 84.080704 1.879 84.959587 0.294 112.075607 4.149 129.044922 1.6 131.060333 0.664 147.055435 10.208 157.009171 0.64 157.016159 0.396 157.039749 100.0 157.079697 0.286 159.055176 0.511 242.129517 8.743 END IONS BEGIN IONS TITLE=CCMSLIB00010140944 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140944 SCANS=11220 41.038548 5.436 56.049519 0.435 62.018318 0.71 67.054115 0.698 69.069733 16.356001 70.065125 0.445 78.033661 0.705 84.080605 2.181 92.049438 1.735 102.033699 1.112 110.059753 0.656 112.075569 2.298 120.044327 2.723 129.044754 14.858 130.040039 1.719 131.060379 2.405 133.039551 0.993 147.055374 65.216003 157.028366 0.924 157.039673 100.0 157.051498 28.329 157.070587 0.725 159.055649 0.509 242.129501 0.61 END IONS BEGIN IONS TITLE=CCMSLIB00010140945 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140945 SCANS=11221 60.530418 0.233 69.069893 0.517 84.080856 0.321 112.075844 1.657 157.039902 17.9 173.52417 0.205 179.955261 0.287 242.055038 0.248 242.071274 0.793 242.082977 0.716 242.129349 100.0 242.176239 0.326 242.187622 0.668 242.204529 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010140946 PEPMASS=242.129 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=MCE-DRUG NAME=Ampalex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1cc2nccnc2cc1)N1CCCCC1 INCHI=InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 INCHIAUX=ANDGGVOPIJEHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140946 SCANS=11222 41.038586 1.227 62.018345 0.269 67.054085 0.274 69.069763 9.756 70.065025 0.334 84.080696 1.879 112.075653 4.149 129.044922 1.6 131.060333 0.664 147.05545 10.208 157.009171 0.64 157.016159 0.396 157.039764 100.0 157.079697 0.286 159.055176 0.511 242.129562 8.743 END IONS BEGIN IONS TITLE=CCMSLIB00010140947 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140947 SCANS=11223 44.049458 0.118 46.968349 0.375 46.995049 0.107 48.984013 1.41 50.015182 0.462 51.022984 0.69 54.01004 0.082 54.04644 0.206 55.017895 0.124 55.054161 0.122 55.934418 1.624 56.942234 1.571 56.964638 0.144 61.007313 0.236 61.010647 2.637 62.015118 3.189 62.018482 0.12 63.022934 12.917 63.025444 0.071 63.997726 0.365 64.030754 0.91 65.038582 2.637 66.04641 0.288 70.064972 0.162 70.957832 0.069 71.929268 0.099 72.080513 0.331 72.937103 3.83 72.98394 9.205 72.986298 0.11 74.015091 0.163 74.999611 2.255 75.022934 0.253 79.021156 1.613 84.983925 0.078 87.906441 0.87 89.034889 0.098 89.038559 27.889999 89.041237 0.497 89.044624 0.083 90.046402 10.97 90.049255 0.203 90.947617 0.225 94.064606 0.109 96.080513 0.319 96.983963 0.419 98.096008 0.298 98.999596 14.654 99.002777 0.251 100.894371 0.069 101.922096 0.073 102.929924 0.552 105.91703 0.271 116.106827 0.586 117.917 0.229 118.924927 0.056 119.932739 0.15 120.940483 0.53 124.993233 0.524 125.002724 0.321 125.005814 0.09 125.009865 0.215 125.012283 0.3 125.015129 100.0 125.017433 1.428 125.019691 1.016 125.022133 0.326 125.024422 1.856 125.026939 0.127 125.031631 1.29 125.036209 0.926 125.042603 0.401 125.048492 0.192 132.940735 0.058 134.9561 1.842 135.927658 0.559 145.075867 0.207 149.715912 0.211 150.951096 1.081 152.966873 0.159 153.938278 0.099 168.961716 0.15 173.522324 0.125 173.525131 0.149 178.945892 1.208 196.956421 0.381 197.558792 0.812 257.020294 0.258 257.084259 45.209 257.148224 0.293 257.166962 0.128 257.678802 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010140948 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140948 SCANS=11224 44.049458 0.118 55.054161 0.122 56.964638 0.144 61.010468 0.239 63.023075 0.108 70.064972 0.162 72.080429 0.331 72.936897 0.231 79.020988 0.557 89.038391 4.87 90.046211 0.753 90.947464 0.109 94.064606 0.109 96.080307 0.319 98.096008 0.298 98.999435 1.756 116.106644 0.58 120.94017 0.106 124.993233 0.524 125.002724 0.321 125.014992 100.0 125.024422 1.856 125.031639 1.29 125.036209 0.926 125.042603 0.401 125.048492 0.192 134.955872 1.217 145.075867 0.207 150.950958 0.911 152.967041 0.159 168.961746 0.15 173.521622 0.118 173.525635 0.149 178.945877 1.208 196.956421 0.381 197.558792 0.812 257.020294 0.258 257.084259 45.209 257.148224 0.293 257.166962 0.128 257.678802 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010140949 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140949 SCANS=11225 44.049458 0.118 55.054161 0.122 56.964638 0.144 61.010468 0.239 63.023075 0.108 70.064972 0.162 72.080544 0.216 72.936897 0.231 79.020988 0.557 89.038383 4.87 90.046211 0.753 90.947464 0.109 98.999435 1.756 116.106705 0.272 120.94017 0.106 124.99334 0.524 125.015137 100.0 125.023849 1.731 125.031868 1.051 125.036507 0.844 125.042847 0.329 125.048645 0.138 134.9561 0.329 145.076065 0.155 150.951126 0.527 152.966873 0.127 168.961823 0.15 173.522171 0.118 173.525635 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140950 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140950 SCANS=11226 72.080345 0.335 89.038696 0.171 94.064606 0.11 96.080299 0.322 98.096054 0.302 116.106575 0.586 124.993034 0.283 125.002724 0.325 125.014877 100.0 125.02478 1.876 125.031487 1.304 125.035988 0.936 125.042465 0.405 125.048386 0.194 134.955917 1.23 145.075928 0.21 150.950958 0.921 152.967163 0.161 168.961655 0.132 173.521027 0.111 178.945999 0.456 197.558655 0.581 257.08429 9.978 END IONS BEGIN IONS TITLE=CCMSLIB00010140951 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140951 SCANS=11227 72.080429 0.608 96.080315 0.545 98.09594 0.372 116.106689 0.803 125.014938 100.0 125.02475 1.906 125.031563 1.239 125.03611 0.904 125.04245 0.341 134.955673 1.234 145.075607 0.326 150.950714 0.807 178.945831 2.322 196.956421 0.732 197.558899 1.56 257.020294 0.496 257.084259 86.932999 257.148224 0.563 257.166962 0.247 257.678802 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010140952 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140952 SCANS=11228 44.049458 0.118 55.054161 0.122 56.964638 0.144 63.023075 0.108 70.064972 0.162 72.080544 0.216 79.021011 0.325 89.038383 4.87 90.046211 0.753 98.999443 1.756 116.106705 0.272 124.99334 0.524 125.015129 100.0 125.023849 1.731 125.031868 1.051 125.036507 0.844 125.042847 0.329 125.048645 0.138 134.955994 0.26 145.076065 0.155 150.951492 0.135 173.525635 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010140953 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140953 SCANS=11229 72.080345 0.335 89.038696 0.171 94.064606 0.11 96.080299 0.322 98.096054 0.302 116.106575 0.586 124.993034 0.283 125.002724 0.325 125.014862 100.0 125.024811 1.876 125.031487 1.304 125.035988 0.936 125.042465 0.405 125.048386 0.194 134.955795 0.704 145.075928 0.21 150.951019 0.287 178.945938 0.226 197.558655 0.581 257.08429 9.978 END IONS BEGIN IONS TITLE=CCMSLIB00010140954 PEPMASS=257.084 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=MCE-DRUG NAME=Chlormidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 INCHIAUX=WNAQOLSMVPFGTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140954 SCANS=11230 72.080429 0.608 96.080315 0.545 98.09594 0.372 116.106689 0.803 125.014946 100.0 125.02475 1.906 125.031563 1.239 125.03611 0.904 125.04245 0.341 134.95578 0.419 145.075607 0.326 150.95079 0.432 178.94606 0.904 196.956406 0.565 197.558899 1.56 257.020294 0.496 257.084259 86.932999 257.148224 0.563 257.166962 0.247 257.678802 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010140955 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140955 SCANS=11231 42.033871 0.956 44.049541 11.175 53.038593 0.244 55.017876 0.342 55.041664 0.508 55.054218 0.56 56.049496 0.799 58.065144 0.355 61.010532 0.319 67.054184 1.503 68.049438 0.706 69.069862 0.209 70.060699 0.19 70.065094 8.18 70.069794 0.214 72.080788 0.349 73.797424 0.251 79.054199 1.162 80.049393 0.46 81.069756 0.568 82.065102 0.805 83.049103 0.624 83.072937 2.194 84.08075 6.414 91.054199 0.73 93.069878 0.964 94.065094 0.73 95.049133 0.493 95.085495 1.903 96.080818 0.606 98.096443 1.196 100.111565 0.483 103.054268 0.14 105.069931 0.807 107.085556 1.306 108.080765 0.444 109.064819 0.271 110.096474 0.75 111.08046 0.922 112.112076 0.457 115.054245 0.194 116.107094 0.216 117.057449 0.273 117.069908 0.713 118.065331 0.198 119.085602 0.331 121.064758 0.387 122.060364 0.262 122.096512 1.092 123.08049 0.531 124.075813 1.461 124.112267 1.483 129.069962 0.489 130.065262 1.527 131.073074 0.727 132.080872 1.737 133.065109 0.728 134.096634 1.015 135.080536 0.383 136.039627 0.218 136.112366 0.347 138.091705 0.398 139.054321 0.181 141.069839 0.146 143.073318 0.238 144.080902 7.418 144.093964 0.174 146.096512 0.546 147.080917 0.233 149.713043 0.285 149.715515 0.445 149.718185 0.331 149.719513 0.128 150.046432 0.273 150.091537 1.465 152.062057 0.538 152.107162 2.498 153.069824 0.162 154.06517 0.644 155.073029 0.259 156.080917 0.815 157.088821 0.301 158.06041 0.745 158.096619 0.799 164.107498 0.268 165.069931 0.32 166.065353 0.235 167.07309 2.376 167.085617 0.16 168.080963 2.463 169.064957 0.137 169.088943 1.018 170.060455 0.658 170.096786 0.984 172.075668 0.23 172.11264 0.428 173.521515 0.107 173.523865 0.249 173.526855 0.161 174.985275 0.365 176.062103 0.122 178.065231 0.298 178.077698 0.115 178.086334 0.234 179.060638 0.106 179.073074 0.534 180.06842 0.194 180.080963 6.992 181.076263 0.089 181.088852 2.45 182.060501 0.36 182.096725 2.027 183.068192 0.211 183.10463 0.41 184.076141 1.675 184.112473 1.118 190.065369 0.104 191.073013 0.296 192.080872 0.555 193.088745 0.821 194.059769 0.095 194.084015 0.139 194.096573 5.112 195.091812 2.155 195.104462 4.3 196.075912 2.12 196.112289 1.516 197.083878 5.856 197.119354 0.28 198.092102 0.658 198.128021 1.762 203.073105 0.143 204.080994 0.584 205.088745 0.168 206.097015 0.589 207.068069 0.146 207.104736 0.815 208.076004 0.542 208.099777 0.176 208.112503 1.682 209.083694 0.422 209.107544 0.136 209.120316 0.991 210.091721 2.285 210.128128 2.156 211.099457 1.613 212.107635 1.56 216.081192 0.106 217.088715 0.122 220.076065 0.462 220.112625 0.418 221.083847 0.317 221.120712 0.479 222.091736 2.665 222.112335 0.255 222.128357 0.769 223.099548 6.08 223.12323 3.297 224.107346 2.086 224.131287 4.628 224.143646 0.222 225.115326 3.386 225.138809 0.259 226.123047 5.921 230.096619 0.191 232.075592 0.116 234.091904 0.942 234.988327 0.634 235.09996 1.392 236.107346 1.32 236.143967 1.227 237.115204 4.089 237.138794 0.156 238.108826 0.157 238.122986 22.593 238.145874 0.102 238.158737 1.46 240.139633 0.211 248.107788 0.491 248.141724 0.231 249.115494 1.762 250.123688 0.367 250.16069 0.203 251.130814 0.513 252.138565 5.951 253.170166 3.994 264.138824 2.712 266.141357 0.702 266.153931 5.504 267.185699 0.15 278.154938 0.696 295.080322 0.222 295.102661 0.684 295.118713 0.544 295.141937 0.201 295.18103 100.0 295.243683 0.551 295.259247 0.75 295.281525 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140956 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140956 SCANS=11232 42.033871 0.956 44.049541 11.175 53.038567 0.244 55.017876 0.342 55.041664 0.508 55.054218 0.56 56.049496 0.799 58.065144 0.355 61.010532 0.319 67.054184 1.503 68.049438 0.706 69.069862 0.209 70.060699 0.19 70.065094 8.18 70.069794 0.214 72.080788 0.349 73.797424 0.251 79.054199 1.162 80.049393 0.46 81.069756 0.568 82.065102 0.805 83.049103 0.624 83.072937 2.194 84.08075 6.414 91.054199 0.73 93.06987 0.964 94.065094 0.73 95.049141 0.493 95.085503 1.903 96.080818 0.606 98.096443 1.196 100.111565 0.483 105.069931 0.807 107.085594 1.306 108.080765 0.444 109.064819 0.271 110.096474 0.75 111.08046 0.922 112.112076 0.457 115.054306 0.194 116.107094 0.216 117.057816 0.234 117.069908 0.713 118.065399 0.198 119.085602 0.331 121.064758 0.387 122.060364 0.262 122.096512 1.092 123.080528 0.531 124.075813 1.461 124.112267 1.483 129.070068 0.489 130.065384 1.527 131.073151 0.727 132.080872 1.737 133.065109 0.728 134.096634 1.015 135.080536 0.383 136.039627 0.218 136.112366 0.347 138.091705 0.398 143.073822 0.238 144.080963 7.418 144.093964 0.174 146.096512 0.546 147.080917 0.233 149.714386 0.433 150.091537 1.465 152.107162 2.498 154.065414 0.352 156.081039 0.815 157.088821 0.301 158.06041 0.745 158.096619 0.799 164.107498 0.268 167.07338 0.686 168.081192 2.463 169.08905 1.018 170.060455 0.658 170.096848 0.984 172.075577 0.23 172.11264 0.428 173.527863 0.161 174.985275 0.365 178.086334 0.234 180.08136 1.659 181.089035 2.45 182.060913 0.36 182.096939 2.027 183.068314 0.211 183.104782 0.41 184.076202 1.675 184.112518 1.118 193.088928 0.423 194.096909 1.449 195.104736 3.193 196.076202 2.12 196.112473 1.516 197.08403 5.856 197.119354 0.28 198.092102 0.658 198.128143 1.762 206.097137 0.589 207.104797 0.815 208.076324 0.506 208.112778 1.682 209.083801 0.422 209.12059 0.991 210.091934 2.285 210.128281 2.156 211.09967 1.065 212.107635 1.56 220.076111 0.462 220.112717 0.418 221.120712 0.479 222.092194 2.665 222.112335 0.255 222.128525 0.769 223.099777 6.08 223.123703 0.543 224.107391 2.086 224.132217 2.975 225.11557 3.386 226.123322 4.778 234.09201 0.942 234.988327 0.634 235.09996 1.392 236.108017 1.32 236.143967 1.227 237.115601 4.089 238.123276 16.200001 238.157776 0.816 240.139633 0.211 248.107788 0.491 248.141724 0.231 249.115494 1.762 250.123688 0.367 250.16069 0.203 251.131134 0.513 252.138992 3.911 253.170425 3.25 264.138824 2.712 266.153809 5.504 278.154938 0.696 295.080322 0.222 295.102661 0.684 295.118713 0.544 295.141937 0.201 295.18103 100.0 295.243683 0.551 295.259247 0.75 295.281525 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140957 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140957 SCANS=11233 44.049324 0.338 70.064819 0.977 73.797424 0.251 84.080421 1.291 100.111565 0.483 144.080643 0.293 149.715164 0.433 152.106735 0.524 178.086334 0.234 222.112335 0.255 226.122925 0.73 234.988327 0.634 238.122787 1.855 252.138763 0.418 253.169937 1.357 264.138214 0.542 266.154175 3.124 278.154602 0.284 295.080322 0.222 295.102661 0.684 295.118713 0.544 295.180969 100.0 295.243683 0.551 295.259247 0.75 295.281525 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140958 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140958 SCANS=11234 42.033844 7.887 44.049511 92.223 53.038567 2.014 55.017876 2.821 55.041664 4.19 55.054218 4.619 56.049435 6.597 58.065117 2.932 61.010532 2.634 67.054184 12.401 68.049393 5.824 69.069862 1.721 70.065079 67.507004 70.069794 1.766 72.080742 2.692 79.054169 9.588 80.049393 3.796 81.069756 4.686 82.065056 6.641 83.049103 5.153 83.072891 18.108 84.080734 52.93 91.054199 6.027 93.069878 7.956 94.065125 6.024 95.049141 4.069 95.085464 15.705 96.080765 5.003 98.096443 9.867 105.069962 6.657 107.085571 10.782 108.080627 3.662 109.064819 2.24 110.09642 6.186 111.080452 7.609 112.112068 3.772 115.054306 1.604 116.107094 1.78 117.057816 1.934 117.069908 5.886 118.065399 1.638 119.085594 2.733 121.064758 3.194 122.06012 2.163 122.096458 9.013 123.080528 4.382 124.075745 12.057 124.112228 12.241 129.070068 4.034 130.065353 12.601 131.073151 6.003 132.080887 14.338 133.065002 6.006 134.096542 8.38 135.080444 3.162 136.039627 1.798 136.112213 2.866 138.091644 1.975 143.073822 1.965 144.080948 61.219002 146.096466 4.508 149.713593 3.479 150.091507 11.196 152.107178 17.664 154.065414 2.903 156.080933 6.728 157.088821 2.483 158.060455 6.152 158.096558 6.595 167.07338 5.663 168.081161 20.323999 169.08905 8.402 170.060455 5.427 170.096924 8.118 172.112625 3.534 174.985275 3.008 180.08136 13.688 181.089035 20.222 182.060913 2.969 182.096909 16.731001 183.068314 1.744 183.104782 3.381 184.076157 13.825 184.112518 9.228 193.088928 3.488 194.096817 11.958 195.104736 26.354 196.076172 17.496 196.112488 12.51 197.084 48.327999 197.119354 2.307 198.092133 5.43 198.128174 14.54 206.097137 4.863 207.104874 6.722 208.076324 4.179 208.112671 13.885 209.083801 3.487 209.120544 8.178 210.091934 18.857 210.128311 17.789 211.099609 8.788 212.107697 12.875 220.076111 3.812 220.112717 3.454 221.120712 3.949 222.092224 21.993999 222.128616 6.108 223.099762 50.175999 223.123703 4.484 224.107376 17.216999 224.132217 24.556 225.115662 27.945999 226.123428 20.898001 234.09201 7.775 235.100098 11.491 236.108032 10.892 236.144058 7.731 237.115601 33.75 238.123398 100.0 238.157486 3.894 248.107788 4.05 248.141724 1.909 249.11554 14.542 250.123688 3.032 251.130508 4.231 252.139069 21.476999 253.170532 6.738 264.139008 6.162 266.152893 9.957 295.181549 5.416 END IONS BEGIN IONS TITLE=CCMSLIB00010140959 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140959 SCANS=11235 42.033966 1.664 44.049606 38.303001 56.049652 1.837 58.065178 1.805 67.054184 0.987 68.049576 1.623 70.060699 1.174 70.065163 40.764 72.080833 2.152 79.054337 1.745 82.065208 1.887 83.073021 7.431 84.080849 32.816002 93.069855 1.95 94.064987 1.23 95.08577 1.697 96.08094 1.71 98.096451 4.297 105.069794 1.014 107.08564 4.835 108.081177 0.944 110.096619 1.672 111.080498 1.433 112.112083 1.037 119.085609 1.171 122.060638 1.454 122.096619 3.694 124.075905 7.203 124.112427 2.435 130.065521 2.645 132.080856 6.168 133.065292 2.752 134.09697 1.58 135.080688 1.307 136.112656 1.051 138.091736 2.459 144.081055 19.969 144.093964 1.074 146.096603 2.108 147.080917 1.436 150.091568 9.045 152.107254 15.42 156.081345 1.671 158.060287 1.574 158.096756 2.556 164.107498 1.654 168.081406 2.763 170.060471 1.543 170.096558 1.676 172.075577 1.42 172.112671 2.46 173.527863 0.991 180.08136 1.995 181.08902 3.148 182.097076 3.023 184.076279 5.428 184.112518 2.545 194.097458 1.538 195.104767 2.878 196.076263 5.791 196.112396 2.697 197.084106 15.327 198.092072 3.884 198.128067 5.128 207.104446 1.025 208.113129 2.892 209.120758 1.943 210.091949 4.84 210.12822 5.551 211.099976 1.505 212.107574 7.842 222.092026 2.614 222.128448 4.746 223.099838 14.047 224.107422 7.024 224.132202 12.285 225.115417 12.156 226.123322 29.496 235.099716 5.126 236.10791 1.613 236.143906 7.572 237.115585 8.634 238.123245 100.0 238.157944 5.037 240.139633 1.302 249.115448 7.97 250.16069 1.251 251.132874 1.144 252.138977 24.143 253.170593 20.061001 264.138885 16.74 266.153778 33.973999 278.15506 4.294 295.141937 1.241 295.181458 51.043999 END IONS BEGIN IONS TITLE=CCMSLIB00010140960 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140960 SCANS=11236 44.049324 0.338 70.064819 0.977 73.797424 0.251 84.080421 1.291 144.080643 0.293 149.715164 0.433 152.106735 0.524 226.122925 0.73 238.122787 1.855 252.138763 0.418 253.169937 1.357 264.138214 0.542 266.154175 3.124 278.154602 0.284 295.080322 0.222 295.102661 0.684 295.118713 0.544 295.181 100.0 295.243683 0.551 295.259247 0.75 295.281525 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010140961 PEPMASS=295.18 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=MCE-DRUG NAME=Vinburnine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140961 SCANS=11237 42.033844 7.887 44.049515 92.223 53.038567 2.014 55.017876 2.821 55.041664 4.19 55.054218 4.619 56.049435 6.597 58.065117 2.932 67.054184 12.401 68.049393 5.824 69.069862 1.721 70.065079 67.507004 70.069794 1.766 72.080742 2.692 79.054169 9.588 80.049393 3.796 81.069756 4.686 82.065056 6.641 83.049103 5.153 83.072891 18.108 84.080742 52.93 91.054199 6.027 93.069878 7.956 94.065125 6.024 95.049141 4.069 95.085464 15.705 96.080765 5.003 98.096443 9.867 105.069962 6.657 107.085571 10.782 108.080627 3.662 109.064819 2.24 110.09642 6.186 111.080452 7.609 112.112068 3.772 115.054306 1.604 116.107094 1.78 117.057816 1.934 117.069908 5.886 118.065399 1.638 119.085594 2.733 121.064758 3.194 122.06012 2.163 122.096458 9.013 123.080528 4.382 124.075745 12.057 124.112228 12.241 129.070068 4.034 130.065353 12.601 131.073151 6.003 132.080887 14.338 133.065002 6.006 134.096542 8.38 135.080444 3.162 136.112213 2.866 138.091644 1.975 143.073822 1.965 144.080948 61.219002 146.096466 4.508 149.713608 3.479 150.091507 11.196 152.107178 17.664 154.065414 2.903 156.080933 6.728 157.088821 2.483 158.060455 6.152 158.096558 6.595 167.07338 5.663 168.081161 20.323999 169.08905 8.402 170.060455 5.427 170.096924 8.118 172.112625 3.534 174.985474 2.496 180.08136 13.688 181.089035 20.222 182.060913 2.969 182.096909 16.731001 183.068314 1.744 183.104782 3.381 184.076157 13.825 184.112518 9.228 193.088928 3.488 194.096817 11.958 195.104736 26.354 196.076172 17.496 196.112488 12.51 197.084 48.327999 197.119354 2.307 198.092133 5.43 198.128174 14.54 206.097137 4.863 207.104874 6.722 208.076324 4.179 208.112671 13.885 209.083801 3.487 209.120544 8.178 210.091934 18.857 210.128311 17.789 211.099609 8.788 212.107697 12.875 220.076111 3.812 220.112717 3.454 221.120712 3.949 222.092224 21.993999 222.128616 6.108 223.099777 50.175999 223.123703 4.484 224.107376 17.216999 224.132217 24.556 225.115662 27.945999 226.123428 20.898001 234.09201 7.775 235.100098 11.491 236.108032 10.892 236.144058 7.731 237.115601 33.75 238.123398 100.0 238.157486 3.894 248.107788 4.05 248.141724 1.909 249.11554 14.542 250.123688 3.032 251.130508 4.231 252.139069 21.476999 253.170532 6.738 264.139008 6.162 266.152893 9.957 295.181549 5.416 END IONS BEGIN IONS TITLE=CCMSLIB00010140962 PEPMASS=411.043 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=MCE-DRUG NAME=ceftibuten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 INCHIAUX=UNJFKXSSGBWRBZ-BJCIPQKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140962 SCANS=11238 43.029087 0.925 44.979424 21.933001 51.022991 1.953 52.018234 0.85 53.038631 27.563999 54.033825 1.472 55.017941 0.652 56.049442 1.315 58.995049 0.464 59.990284 3.06 65.038582 1.217 66.033844 15.784 67.054253 1.415 68.049507 1.0 68.979355 4.45 69.987167 0.53 70.028854 0.405 70.995018 1.007 74.005753 1.444 77.03862 0.611 78.033836 13.402 79.041618 0.491 80.049461 2.312 81.057251 1.465 81.98716 0.36 82.065109 0.461 82.995003 2.289 85.010689 1.821 92.049515 1.845 92.979332 0.365 93.044769 1.121 93.057304 0.83 94.028748 0.568 94.065117 3.573 94.995018 25.691 95.012802 1.747 95.049133 0.804 96.044395 2.421 97.010635 65.628998 97.013657 0.783 98.00592 2.416 100.021461 1.25 100.039261 2.419 101.016823 0.655 104.049469 2.009 105.044785 0.434 105.057327 2.776 106.02874 8.725 108.044418 0.447 109.010696 1.502 110.005943 8.303 110.060135 0.332 110.989952 0.926 111.026375 1.707 112.021576 3.396 113.005501 0.771 113.016869 0.759 118.052536 0.476 119.06041 1.912 120.044464 1.293 120.068275 0.789 121.052269 0.417 121.07605 4.358 122.023659 0.425 123.013741 0.843 124.021576 1.244 124.03936 7.593 125.016808 3.413 126.0373 0.633 127.032425 1.118 131.036652 0.407 134.005905 0.609 135.03157 0.762 136.021622 3.572 137.013718 0.349 137.016861 75.654999 137.022964 0.617 138.000885 3.891 138.024689 1.36 138.037247 2.193 138.054947 0.488 139.008881 0.379 139.032516 44.823002 140.016541 0.573 141.000885 0.656 144.01149 7.629 146.071396 0.394 147.055359 2.839 147.079056 0.439 148.021683 0.443 148.039291 0.851 149.029404 0.328 149.047226 0.668 149.071899 0.564 149.714066 0.843 149.716492 1.481 151.032486 1.611 152.016571 0.529 152.034302 25.068001 152.982788 0.66 153.048233 0.964 153.995834 1.151 155.02742 3.007 157.076279 1.175 161.016891 0.361 163.032654 2.727 163.050537 3.105 164.027878 0.73 165.011902 4.268 165.035751 2.769 165.066132 4.797 165.995895 25.722 166.019943 0.988 166.043518 0.731 167.010834 0.74 167.014664 0.656 167.027664 32.751999 167.993958 0.809 169.076721 0.614 171.091873 1.18 173.038254 10.699 173.515884 0.653 173.523163 1.189 173.526306 1.085 173.531723 0.704 175.050613 1.987 176.027786 1.279 178.043686 3.44 179.027512 1.401 179.051758 1.086 180.05928 14.036 183.022568 2.754 184.006714 1.428 184.029907 0.669 185.038315 5.613 191.028214 0.775 191.044952 1.058 193.006836 100.0 193.014938 0.477 193.017029 0.59 194.038376 1.901 195.004623 2.153 195.022797 0.771 196.054352 3.326 206.038406 2.149 207.022583 2.622 207.046478 2.006 208.054443 3.897 210.998993 0.76 211.017731 50.596001 216.022949 0.723 222.033951 1.153 223.02269 0.756 224.024902 0.773 224.031067 0.323 224.049484 20.808001 226.011276 1.734 234.034271 0.884 240.026611 3.939 240.045746 1.624 249.003448 1.02 250.028793 9.668 252.044434 3.021 266.004974 0.731 268.018127 2.12 268.03949 37.167999 285.025208 0.805 312.011902 4.834 411.046204 1.843 END IONS BEGIN IONS TITLE=CCMSLIB00010140963 PEPMASS=411.043 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=MCE-DRUG NAME=ceftibuten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 INCHIAUX=UNJFKXSSGBWRBZ-BJCIPQKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140963 SCANS=11239 43.028988 1.828 44.979298 4.798 53.038521 2.009 54.033714 2.358 56.049442 2.599 74.005753 2.855 78.033684 4.012 80.04937 4.569 81.057175 2.786 94.065002 3.668 96.044273 1.85 97.010498 75.722 100.021461 2.47 100.039261 4.78 101.01683 1.295 104.049423 1.939 105.057365 1.876 106.02858 9.363 111.026512 1.237 112.021568 6.711 113.005424 1.524 119.060387 1.793 120.044495 2.462 121.076042 8.613 124.039299 10.383 125.016472 1.062 127.032303 2.209 136.021622 7.061 137.016815 43.363998 138.024658 2.689 138.037186 2.741 139.032501 69.508003 140.016449 1.133 141.000946 1.296 144.01149 15.078 147.055405 5.61 148.039246 1.681 149.071899 1.115 151.03241 3.183 152.034286 49.546001 153.048325 1.544 155.02742 5.942 157.076279 2.322 163.032745 5.389 163.050537 6.137 165.011932 8.193 165.035751 3.44 165.066162 9.481 165.995865 30.636 166.020157 1.309 167.010834 1.463 167.014664 1.296 167.027679 64.732002 169.076721 1.213 171.091873 2.333 173.038254 21.146999 173.515884 1.29 173.523056 2.35 173.526962 2.145 173.531723 1.392 175.050613 3.928 176.027786 2.528 178.043793 6.8 179.027481 2.769 179.051941 2.147 180.059311 27.742001 183.022614 5.443 184.00679 2.823 184.029907 1.322 185.038315 11.094 191.028214 1.532 191.044952 2.091 193.006958 77.750999 194.0383 1.53 195.004608 4.256 195.022797 1.524 196.054352 6.573 206.038406 4.248 207.022552 5.182 207.046478 3.964 208.054443 7.702 210.998993 1.503 211.017746 100.0 216.022949 1.43 222.033951 2.279 223.02269 1.495 224.024902 1.529 224.049515 41.125999 226.011276 3.428 234.034271 1.748 240.026611 7.785 240.045746 3.209 249.003448 2.017 250.028793 19.108999 252.044434 5.972 266.004974 1.445 268.018127 4.191 268.03949 73.460999 285.025208 1.59 312.011902 9.555 411.046204 3.642 END IONS BEGIN IONS TITLE=CCMSLIB00010140964 PEPMASS=411.043 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=MCE-DRUG NAME=ceftibuten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 INCHIAUX=UNJFKXSSGBWRBZ-BJCIPQKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140964 SCANS=11240 43.028988 2.414 44.979298 6.336 53.038521 2.654 54.033714 3.114 56.049366 3.433 74.005753 3.77 78.033684 5.298 80.04937 6.034 81.057175 3.679 94.065002 4.844 96.044273 2.443 97.01049 100.0 100.021393 3.262 100.039261 6.313 101.01683 1.71 104.049423 2.56 105.057365 2.477 106.02858 12.366 111.026512 1.633 112.021439 8.831 113.005424 2.013 119.060387 2.368 120.044495 3.251 121.075951 7.448 124.039299 13.713 125.016472 1.403 127.032303 2.917 136.021622 9.324 137.016815 57.266998 138.024658 3.551 138.037231 3.512 139.03244 91.793999 140.016449 1.496 141.000946 1.711 144.011414 19.912001 147.055298 7.409 148.039246 2.22 149.071899 1.472 151.03241 4.204 152.034256 65.431999 153.047913 1.562 155.02742 7.848 157.076279 3.066 163.032684 5.842 163.050583 8.105 165.011932 10.82 165.035645 4.544 165.066147 4.608 165.995865 40.459 166.020157 1.729 167.02771 13.085 169.076721 1.602 171.091873 3.081 173.038635 2.172 173.523056 3.104 175.050613 5.187 176.027786 3.339 178.043823 8.98 179.02742 3.657 179.052063 2.835 180.058929 1.583 183.022659 7.188 184.00676 3.728 185.038223 2.192 191.028214 2.024 193.006927 67.918999 194.039185 1.439 195.004608 5.621 195.023239 2.013 206.038086 3.969 207.022675 3.195 207.046722 3.438 208.054474 10.172 211.017807 2.602 216.022949 1.888 226.011063 2.156 END IONS BEGIN IONS TITLE=CCMSLIB00010140965 PEPMASS=411.043 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=MCE-DRUG NAME=ceftibuten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 INCHIAUX=UNJFKXSSGBWRBZ-BJCIPQKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140965 SCANS=11241 56.049545 2.379 97.010674 5.304 100.021538 2.848 100.039268 3.816 112.021683 8.632 121.076118 11.078 138.037155 3.525 139.032608 58.646999 144.011566 17.677 147.055634 3.091 152.034393 29.517 153.04863 1.986 163.032837 6.931 163.050461 5.944 165.035995 2.031 165.066223 12.194 167.014664 1.667 167.02774 83.257004 173.03833 26.743999 173.515884 1.659 173.531723 1.79 178.043747 5.213 179.027573 2.001 179.051773 1.914 180.059372 35.681 183.022568 6.531 184.006836 2.441 184.029907 1.701 185.0383 14.268 191.044952 2.69 193.006989 100.0 194.037872 1.968 195.022308 1.771 196.054443 6.684 206.038635 5.464 207.022507 6.665 207.04631 5.098 208.054382 6.198 211.017761 84.049004 222.034195 2.636 223.02269 1.923 224.024902 1.966 224.04953 42.766998 226.011841 4.409 234.034271 2.248 240.026672 10.013 249.003448 2.594 250.028656 21.792 252.044312 7.681 266.004974 1.859 268.018127 5.39 268.039581 16.809 312.010956 2.624 END IONS BEGIN IONS TITLE=CCMSLIB00010140966 PEPMASS=411.043 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=MCE-DRUG NAME=ceftibuten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 INCHIAUX=UNJFKXSSGBWRBZ-BJCIPQKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140966 SCANS=11242 112.021599 2.706 121.075974 2.555 139.032486 12.129 144.01149 7.694 152.034134 4.524 163.032639 1.395 165.065933 2.417 167.010834 1.463 167.027603 58.458 173.038162 21.146999 173.526962 2.145 180.05925 16.079 185.038361 7.624 193.006897 29.218 194.038086 1.399 196.054276 6.573 210.998993 1.503 211.017731 100.0 222.033737 2.279 224.0495 41.125999 226.010574 2.221 240.026474 3.905 240.045746 3.209 250.028915 19.108999 252.044739 2.561 268.03949 73.460999 285.025208 1.59 312.012115 9.555 411.046204 3.642 END IONS BEGIN IONS TITLE=CCMSLIB00010140967 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140967 SCANS=11243 42.033947 4.629 44.013241 0.084 44.356407 0.679 44.358906 0.58 46.065208 0.884 47.029263 0.128 51.02301 0.069 52.018276 0.293 53.03867 0.189 63.023003 0.059 64.030807 0.075 65.03862 2.007 66.033882 0.89 67.029121 2.288 67.041702 0.242 72.044411 0.113 72.080742 0.341 74.096397 40.021 74.100883 0.61 74.103973 0.641 74.106094 0.414 74.108932 0.142 74.531105 0.222 74.534218 0.043 74.536346 0.187 75.022964 0.081 77.038589 0.068 79.021225 0.14 79.054268 0.09 80.049515 0.222 82.065186 0.738 83.029259 0.317 89.038719 0.043 91.048561 0.07 91.054291 1.721 92.025749 0.94 92.049553 0.697 93.033577 0.043 93.044792 3.08 93.047447 0.06 95.029129 0.039 95.049217 0.437 96.037041 0.223 100.075798 0.125 105.044785 0.075 106.065201 0.086 107.060463 0.471 108.06842 0.147 109.044899 1.052 111.02417 0.046 111.044075 0.085 111.060608 0.086 113.039825 0.38 114.033821 0.05 116.049538 0.121 117.057281 0.043 118.052689 0.08 119.049164 0.056 120.044456 0.203 121.039612 0.038 123.03537 0.156 125.07103 2.706 132.068237 0.06 133.03894 0.07 133.052414 0.342 133.057205 0.199 133.076172 56.493999 133.078522 0.202 133.08165 0.227 133.095047 0.424 133.099854 0.45 133.106552 0.167 134.060013 0.047 139.054367 0.046 140.049576 0.059 142.052673 0.405 143.060471 0.196 149.702927 0.058 149.710403 0.095 149.71431 0.21 149.717056 0.22 149.721756 0.093 149.726547 0.071 154.065201 0.145 155.060364 0.065 157.066284 0.163 159.055435 0.202 160.087234 0.356 161.07106 0.095 162.055206 0.08 164.049545 0.042 166.06665 0.72 167.061066 0.106 170.060059 0.046 171.055603 0.236 172.099915 0.04 173.519287 0.126 173.523575 0.162 173.525665 0.137 173.528809 0.113 179.060562 0.202 180.068405 0.114 181.076263 0.106 182.071381 0.06 182.084229 0.113 183.091995 0.229 184.099716 0.039 186.066559 0.251 187.050629 0.054 192.068253 0.091 193.076263 0.061 194.071579 0.089 195.091965 0.206 196.099869 0.196 197.073074 0.075 197.095016 0.139 197.107712 0.755 205.076263 0.045 206.071655 0.289 207.079483 0.486 208.087341 1.092 210.080643 0.074 211.087067 0.349 217.078217 0.176 218.071609 0.04 219.07988 0.047 220.087357 0.227 221.0952 0.38 222.096405 0.044 222.103058 2.739 223.110977 6.719 224.096329 0.081 224.118805 0.647 225.102798 0.302 234.103271 0.465 235.111221 0.555 236.082703 0.189 237.087982 0.097 250.097992 0.825 251.105957 11.901 252.113693 6.436 257.109283 0.236 263.105804 0.084 271.124359 0.116 278.129791 1.145 298.033264 0.215 298.056671 0.733 298.072388 0.608 298.109406 0.06 298.11554 0.133 298.119568 0.096 298.135742 100.0 298.151459 0.11 298.155457 0.144 298.1987 0.415 298.215698 0.719 298.23819 0.259 298.260254 0.131 299.138092 0.14 323.128967 0.078 326.13028 2.043 399.096436 0.191 399.121643 0.159 399.219391 34.501999 399.317749 0.226 399.342041 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010140968 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140968 SCANS=11244 42.034214 0.15 44.013241 0.084 44.356407 0.679 44.358906 0.58 46.065208 0.884 65.038643 0.54 66.034012 0.077 72.044411 0.113 72.080742 0.341 74.096397 40.021 74.100883 0.61 74.103973 0.641 74.106094 0.414 74.108932 0.142 74.531105 0.222 74.536346 0.187 79.021225 0.14 82.065247 0.503 83.029457 0.078 91.048561 0.07 91.054291 0.952 92.025841 0.192 92.049606 0.296 93.044815 0.686 95.049202 0.177 100.075798 0.125 108.068451 0.147 109.044899 0.661 111.060562 0.086 113.039856 0.076 120.044449 0.163 123.035439 0.086 125.071106 0.703 133.03894 0.07 133.052414 0.342 133.057205 0.199 133.076218 56.493999 133.095047 0.424 133.099854 0.45 133.106552 0.167 149.710999 0.095 149.721756 0.093 157.066376 0.163 160.087265 0.356 166.066666 0.72 167.062393 0.085 171.055923 0.188 173.519287 0.126 173.528809 0.113 182.084625 0.085 183.092194 0.084 186.066559 0.251 196.10051 0.099 197.073074 0.075 197.107971 0.644 208.087524 0.623 210.080643 0.074 211.087112 0.349 217.078217 0.176 222.103424 1.453 223.111176 6.719 224.096329 0.081 224.118912 0.647 225.102982 0.302 234.103333 0.465 235.111298 0.555 236.082886 0.189 237.087982 0.097 250.098145 0.825 251.106125 11.901 252.113846 6.436 257.109467 0.236 263.105804 0.084 271.124115 0.116 278.129822 1.145 298.033264 0.215 298.056671 0.733 298.072388 0.608 298.135803 100.0 298.1987 0.415 298.215698 0.719 298.23819 0.259 298.260254 0.131 299.138092 0.14 323.128967 0.078 326.13028 2.043 399.096436 0.191 399.121643 0.159 399.219391 34.501999 399.317749 0.226 399.342041 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010140969 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140969 SCANS=11245 74.09623 65.963997 173.51886 9.775 298.136566 100.0 399.22168 9.508 END IONS BEGIN IONS TITLE=CCMSLIB00010140970 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140970 SCANS=11246 42.034214 0.262 44.013241 0.146 46.065239 1.549 65.038643 0.947 66.034012 0.135 72.044418 0.198 72.080795 0.427 74.096451 44.013 74.100739 0.582 74.104073 0.513 74.106163 0.357 74.108971 0.187 74.531197 0.192 74.536194 0.13 79.021179 0.135 82.065247 0.881 83.029457 0.137 91.048561 0.123 91.054291 1.667 92.025841 0.336 92.049606 0.519 93.044815 1.202 95.049202 0.311 108.068451 0.258 109.044899 1.158 111.060562 0.151 113.039856 0.133 120.044449 0.285 123.035439 0.15 125.071106 1.231 133.03894 0.122 133.052414 0.599 133.057205 0.349 133.076218 98.973999 133.095047 0.744 133.099854 0.788 133.106552 0.292 157.066376 0.286 160.087265 0.624 166.066666 1.262 167.062393 0.149 171.055923 0.33 173.519684 0.221 173.529205 0.179 182.084625 0.148 183.092194 0.147 186.066742 0.439 196.10051 0.174 197.073074 0.132 197.107971 1.128 208.087524 1.092 210.080643 0.13 211.087112 0.611 217.078217 0.308 222.103424 2.546 223.111191 11.771 224.096329 0.142 224.118912 1.133 225.102982 0.529 234.103333 0.814 235.111343 0.972 236.082886 0.331 237.087982 0.17 250.098145 1.445 251.10611 20.85 252.113861 11.276 257.109222 0.413 263.105804 0.146 271.124115 0.203 278.129639 2.006 298.033752 0.196 298.056793 0.738 298.072449 0.649 298.135864 100.0 298.199219 0.439 298.215637 0.695 298.238373 0.268 323.128967 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010140971 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140971 SCANS=11247 44.356407 1.969 44.358906 1.682 46.065144 0.319 74.096367 65.969002 74.100899 1.254 74.103943 1.055 74.105988 0.633 79.021255 0.405 149.710999 0.276 149.721756 0.271 173.528458 0.326 298.05658 0.452 298.135437 81.505997 298.196411 0.386 298.21521 0.629 326.130157 5.921 399.096436 0.554 399.121643 0.459 399.21936 100.0 399.317749 0.655 399.342041 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010140972 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140972 SCANS=11248 46.065174 0.647 72.044395 0.091 72.080704 0.341 74.09639 40.021 74.100945 0.61 74.103943 0.641 74.10611 0.414 74.10891 0.142 74.531059 0.222 74.536407 0.187 100.075798 0.125 133.076187 5.812 186.06636 0.239 223.111053 0.553 235.111023 0.104 251.106232 2.127 252.113831 1.081 257.110168 0.088 278.131073 0.181 298.03299 0.215 298.05661 0.733 298.072327 0.608 298.135864 100.0 298.199097 0.415 298.215851 0.719 298.238098 0.259 298.260254 0.131 299.138092 0.14 326.13092 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010140973 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140973 SCANS=11249 42.034214 0.262 44.013241 0.146 46.065239 1.549 65.038643 0.947 66.034012 0.135 72.044418 0.198 72.080795 0.427 74.096451 44.013 74.100739 0.582 74.104073 0.513 74.106163 0.357 74.108971 0.187 74.531197 0.192 74.536194 0.13 79.021179 0.135 82.065247 0.881 83.029457 0.137 91.048561 0.123 91.054291 1.667 92.025841 0.336 92.049606 0.519 93.044815 1.202 95.049202 0.311 108.068451 0.258 109.044899 1.158 111.060562 0.151 113.039856 0.133 120.044449 0.285 123.035439 0.15 125.071106 1.231 133.03894 0.122 133.052414 0.599 133.057205 0.349 133.076218 98.973999 133.095047 0.744 133.099854 0.788 133.106552 0.292 157.066376 0.286 160.087265 0.624 166.066666 1.262 167.062393 0.149 171.055923 0.33 173.529205 0.179 182.084625 0.148 183.092194 0.147 186.066742 0.439 196.10051 0.174 197.073074 0.132 197.107971 1.128 208.087524 1.092 210.080643 0.13 211.087112 0.611 217.078217 0.308 222.103424 2.546 223.111191 11.771 224.096329 0.142 224.118912 1.133 225.102982 0.529 234.103333 0.814 235.111343 0.972 236.082886 0.331 237.087982 0.17 250.098145 1.445 251.106125 20.85 252.113846 11.276 257.109222 0.413 263.105804 0.146 271.124115 0.203 278.129639 2.006 298.033752 0.196 298.056793 0.738 298.072449 0.649 298.135864 100.0 298.199219 0.439 298.215637 0.695 298.238373 0.268 323.128967 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010140974 PEPMASS=399.219 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=MCE-DRUG NAME=DPA-714 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1 INCHI=InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3 INCHIAUX=FLZZFWBNYJNHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140974 SCANS=11250 44.356407 1.969 44.358906 1.682 46.065144 0.319 74.096367 65.969002 74.100899 1.254 74.103943 1.055 74.105988 0.633 79.021255 0.405 173.528458 0.326 298.05658 0.452 298.135437 81.505997 298.196411 0.386 298.21521 0.629 326.130157 5.921 399.096436 0.554 399.121643 0.459 399.21936 100.0 399.317749 0.655 399.342041 0.807 END IONS BEGIN IONS TITLE=CCMSLIB00010140975 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140975 SCANS=11251 41.026184 0.02 41.038754 0.047 42.033958 3.13 43.041862 0.022 44.049603 6.928 51.023033 0.019 56.013191 0.049 56.049557 1.33 57.057392 2.356 58.065189 1.014 62.267498 0.089 62.271591 0.097 65.038605 0.043 70.065178 7.532 70.067467 0.077 71.073044 0.154 72.044746 0.029 72.061768 0.026 72.064789 0.026 72.068703 0.037 72.072166 0.073 72.075333 0.338 72.080727 100.0 72.083153 1.016 72.085373 1.242 72.087807 1.245 72.090065 0.664 72.092857 0.304 72.095314 0.126 72.097961 0.104 72.100586 0.025 72.105911 0.019 72.12291 0.021 73.084183 0.045 76.030754 0.022 77.038612 0.042 78.046471 0.136 91.054291 0.13 95.049171 0.044 102.046509 0.256 103.054329 0.019 104.062195 0.02 115.054298 0.168 117.069962 0.096 119.049294 0.029 122.999855 0.046 126.046455 0.045 127.054337 0.081 128.06218 1.088 129.070053 0.047 132.057144 0.024 133.06485 0.109 141.057617 0.047 141.070038 0.053 142.077896 0.023 143.073242 0.108 143.085709 1.244 145.064926 0.325 145.101196 0.039 149.015732 0.02 149.713165 0.02 149.715759 0.097 149.717911 0.031 150.010834 0.108 152.062256 0.082 155.060425 0.035 155.085693 0.03 164.026428 0.029 172.112366 2.172 173.521408 0.03 173.523956 0.07 173.526047 0.064 173.531128 0.042 178.005829 0.186 178.04245 0.099 185.108063 0.022 188.02652 0.041 188.070999 0.445 188.107483 0.107 204.021622 0.103 204.058151 0.031 206.037369 0.063 216.102554 0.232 217.053329 0.02 220.053619 0.05 221.084702 0.063 233.04892 0.052 235.063766 0.243 249.001144 0.092 249.01828 0.293 249.032303 0.204 249.061157 0.117 249.067429 0.025 249.073639 0.077 249.079575 43.631001 249.127975 0.244 249.140167 0.301 249.157593 0.118 249.174652 0.065 250.082733 0.079 351.144653 0.067 393.138947 0.088 438.190002 0.197 438.194946 2.184 END IONS BEGIN IONS TITLE=CCMSLIB00010140976 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140976 SCANS=11252 42.033871 0.86 44.049458 1.659 56.049416 0.796 57.057228 0.746 58.065048 0.392 62.267498 0.13 62.271591 0.143 70.064995 2.598 71.072807 0.06 72.075401 0.496 72.080582 100.0 72.08535 1.822 72.087769 1.825 72.089935 0.974 72.092674 0.446 72.095314 0.184 72.098076 0.153 73.084167 0.065 115.054176 0.077 117.070007 0.117 128.062134 0.442 133.064697 0.063 143.085648 0.686 145.064896 0.477 145.101013 0.057 172.112335 1.792 173.522888 0.096 173.52594 0.094 173.531128 0.062 178.00592 0.178 178.042496 0.135 188.07103 0.652 188.107483 0.157 204.021545 0.151 216.102554 0.34 220.053619 0.074 233.04892 0.076 235.063797 0.356 249.001144 0.135 249.01828 0.43 249.032303 0.299 249.079559 63.988998 249.127975 0.358 249.140167 0.441 249.157593 0.173 249.174652 0.095 250.082733 0.116 351.144653 0.098 393.138947 0.129 438.190002 0.289 438.194946 3.203 END IONS BEGIN IONS TITLE=CCMSLIB00010140977 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140977 SCANS=11253 42.033871 0.86 44.049465 1.659 56.049419 0.796 57.057243 0.746 58.065048 0.392 70.065002 2.598 71.072807 0.06 72.075424 0.496 72.080597 100.0 72.085312 1.822 72.087784 1.825 72.089912 0.974 72.092705 0.446 72.095306 0.184 72.09816 0.153 73.084167 0.065 115.054176 0.077 117.070007 0.117 128.062134 0.442 133.064697 0.063 143.085754 0.686 145.064896 0.477 145.101013 0.057 172.111816 0.08 178.00592 0.178 178.042496 0.135 188.071136 0.652 204.021545 0.151 220.053619 0.074 233.04892 0.076 249.08168 0.087 351.144653 0.098 END IONS BEGIN IONS TITLE=CCMSLIB00010140978 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140978 SCANS=11254 42.033878 0.366 44.049393 0.527 56.049377 0.184 57.057091 0.142 62.271557 0.138 70.064926 0.423 72.075378 0.635 72.080521 100.0 72.085426 2.232 72.087738 2.505 72.089958 0.973 72.092636 0.449 72.095322 0.192 72.097946 0.153 143.085541 0.85 172.112305 2.887 173.522888 0.155 173.52594 0.152 188.070511 0.228 188.106857 0.119 216.102325 0.206 235.063675 0.574 249.018295 0.453 249.032318 0.251 249.079575 67.644997 249.127975 0.412 249.140228 0.498 249.156784 0.144 250.083557 0.108 393.138947 0.208 438.190002 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010140979 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140979 SCANS=11255 44.049595 0.108 62.267498 0.203 62.271614 0.223 72.080688 21.745001 72.085228 0.394 72.087837 0.327 72.089966 0.226 143.08551 0.293 172.112411 2.269 173.531128 0.097 188.107788 0.246 216.102631 0.531 235.063965 0.394 249.001144 0.211 249.018265 0.671 249.032288 0.468 249.079544 100.0 249.127975 0.559 249.140121 0.69 249.158005 0.27 249.174652 0.149 250.08226 0.181 438.194946 5.006 END IONS BEGIN IONS TITLE=CCMSLIB00010140980 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140980 SCANS=11256 42.033871 0.86 44.049461 1.659 56.049419 0.796 57.057243 0.746 58.065048 0.392 70.065002 2.598 71.072807 0.06 72.075424 0.496 72.080597 100.0 72.085312 1.822 72.087784 1.825 72.089912 0.974 72.092705 0.446 72.095306 0.184 72.09816 0.153 73.084167 0.065 115.054176 0.077 117.070007 0.117 128.062134 0.442 133.064697 0.063 143.085754 0.686 145.064896 0.477 145.101013 0.057 172.111816 0.08 178.00592 0.178 178.042496 0.135 188.071136 0.652 204.021545 0.151 220.053619 0.074 233.04892 0.076 249.08168 0.087 351.144653 0.098 END IONS BEGIN IONS TITLE=CCMSLIB00010140981 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140981 SCANS=11257 42.033878 0.366 44.049393 0.527 56.049377 0.184 57.057091 0.142 62.271557 0.138 70.064926 0.423 72.075378 0.635 72.080521 100.0 72.085426 2.232 72.087738 2.505 72.089958 0.973 72.092636 0.449 72.095322 0.192 72.097946 0.153 143.085541 0.85 172.112305 2.887 173.52594 0.152 188.070511 0.228 188.106857 0.119 216.102325 0.206 235.063675 0.574 249.018295 0.453 249.032318 0.251 249.079575 67.644997 249.127975 0.412 249.140228 0.498 249.156784 0.144 250.083557 0.108 393.138947 0.208 438.190002 0.465 END IONS BEGIN IONS TITLE=CCMSLIB00010140982 PEPMASS=438.194 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=MCE-DRUG NAME=920022-47-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140982 SCANS=11258 44.049595 0.108 62.267498 0.203 62.271614 0.223 72.080696 21.745001 72.085228 0.394 72.087837 0.327 72.089966 0.226 143.08551 0.293 172.112411 2.269 173.531128 0.097 188.107788 0.246 216.102631 0.531 235.063965 0.394 249.001144 0.211 249.018265 0.671 249.032288 0.468 249.079544 100.0 249.127975 0.559 249.140121 0.69 249.158005 0.27 249.174652 0.149 250.08226 0.181 438.194946 5.006 END IONS BEGIN IONS TITLE=CCMSLIB00010140983 PEPMASS=175.087 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=MCE-DRUG NAME=edaravone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccccc2)C(=O)C1 INCHI=InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 INCHIAUX=QELUYTUMUWHWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140983 SCANS=11259 42.033783 4.178 43.017864 0.23 43.772522 0.216 44.049412 9.192 44.052731 0.22 50.015167 0.11 51.02298 2.953 53.038597 0.605 54.033714 4.081 56.049355 0.905 63.022923 0.2 65.038521 15.916 65.042976 0.364 66.04644 0.085 67.028923 0.373 67.041656 0.118 77.038521 2.374 78.046364 0.322 79.041634 0.091 79.054092 3.816 80.049438 0.594 82.028542 2.474 82.052368 1.802 84.044189 1.589 89.038498 0.452 90.046387 0.172 91.054176 1.671 92.049431 7.217 92.052017 0.098 93.033302 1.606 93.057236 0.497 94.041153 0.46 94.064995 0.758 95.049103 6.349 96.04438 0.128 102.046417 0.362 103.054199 3.807 104.049438 2.291 105.033424 0.638 105.044708 1.136 105.057297 0.503 105.069855 0.377 106.065079 14.559 106.069244 0.13 107.060318 1.197 111.043968 1.441 115.054199 0.507 116.049492 0.385 117.057259 2.037 118.052528 0.202 118.064995 2.641 119.060562 0.178 120.08075 1.194 128.049545 0.306 130.06514 15.988 131.04921 0.09 131.060394 3.596 131.072968 0.331 132.044388 0.848 132.068207 6.847 132.08075 1.018 133.052124 0.364 133.07019 0.107 133.076019 19.249001 133.078476 0.185 133.08197 0.146 134.060028 1.567 135.055283 2.777 145.076218 0.351 146.08374 0.475 147.091705 2.877 157.043594 0.248 158.059982 0.434 160.063416 0.194 175.040894 0.234 175.051086 0.715 175.058121 0.469 175.086823 100.0 175.115295 0.653 175.122543 0.707 175.132721 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010140984 PEPMASS=175.087 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=MCE-DRUG NAME=edaravone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccccc2)C(=O)C1 INCHI=InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 INCHIAUX=QELUYTUMUWHWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140984 SCANS=11260 42.033779 4.178 43.017864 0.23 43.772522 0.216 44.049412 9.192 44.052731 0.22 51.022926 0.382 53.038506 0.482 54.033714 4.081 56.049355 0.905 65.038422 15.916 65.042976 0.364 65.044594 0.259 67.028923 0.373 77.038437 2.374 78.04631 0.236 79.054024 3.816 80.049362 0.479 82.028542 2.474 82.052368 1.802 84.044189 1.589 89.038383 0.452 91.054047 0.891 92.049309 5.613 93.033302 1.606 93.057159 0.497 94.041153 0.46 94.064995 0.758 95.048981 5.946 103.054131 2.677 104.049339 2.138 105.033356 0.638 105.04467 1.136 105.069839 0.353 106.06498 7.432 107.060272 1.197 111.043968 1.441 115.054169 0.506 116.049492 0.385 117.057236 2.037 118.064995 2.641 119.060562 0.178 120.08075 1.194 128.049667 0.182 130.065109 6.75 131.060287 0.564 132.044327 0.427 132.068176 2.933 132.080597 0.496 133.051834 0.244 133.075974 7.813 134.060013 1.567 135.055283 2.777 145.076218 0.351 146.08374 0.475 147.091705 2.877 157.043594 0.248 158.059982 0.434 160.063416 0.194 175.040894 0.234 175.051086 0.715 175.058121 0.469 175.086823 100.0 175.115295 0.653 175.122543 0.707 175.132721 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010140985 PEPMASS=175.087 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=MCE-DRUG NAME=edaravone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccccc2)C(=O)C1 INCHI=InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 INCHIAUX=QELUYTUMUWHWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140985 SCANS=11261 42.033791 0.266 43.772522 0.216 44.049362 0.424 56.049286 0.227 65.038506 0.272 82.028564 0.572 82.052498 0.213 92.049286 0.182 93.033287 0.392 106.064987 1.304 111.04393 0.513 117.057045 0.275 118.064941 0.576 119.060783 0.174 120.080864 0.18 130.065048 1.43 132.068207 0.358 132.080612 0.496 133.075958 4.824 134.060013 1.434 135.055283 1.721 147.09169 2.877 157.043594 0.248 158.06015 0.434 175.040894 0.234 175.051086 0.715 175.058121 0.469 175.086823 100.0 175.115295 0.653 175.122543 0.707 175.132721 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010140986 PEPMASS=175.087 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=MCE-DRUG NAME=edaravone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccccc2)C(=O)C1 INCHI=InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 INCHIAUX=QELUYTUMUWHWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140986 SCANS=11262 42.03381 26.249001 43.017948 1.108 44.049442 57.756001 44.052731 1.384 51.022926 2.401 53.038506 3.03 54.033749 25.639999 56.049423 3.115 65.038452 100.0 65.042313 2.29 65.044594 1.625 67.028923 2.344 77.038437 14.914 78.04631 1.483 79.054054 23.973 80.049362 3.01 82.028603 8.031 82.052406 7.788 84.044205 9.985 89.038383 2.838 91.054115 5.598 92.049339 35.268002 93.033333 3.115 93.057228 3.122 94.041191 2.889 94.065056 3.207 95.049004 37.356998 103.054153 16.819 104.0494 12.772 105.033516 3.265 105.044678 7.134 106.065025 29.275999 107.06031 7.462 111.044075 2.914 115.054222 3.176 116.049583 1.923 117.057312 9.839 118.06501 9.04 120.080803 4.443 128.049667 1.143 130.065186 23.658001 131.060287 3.545 132.068176 13.521 133.051834 1.53 133.076035 16.461 134.060074 1.902 135.055298 4.397 145.076279 2.205 146.083755 1.403 147.091797 2.552 175.0867 3.185 END IONS BEGIN IONS TITLE=CCMSLIB00010140987 PEPMASS=175.087 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=MCE-DRUG NAME=edaravone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NN(c2ccccc2)C(=O)C1 INCHI=InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 INCHIAUX=QELUYTUMUWHWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140987 SCANS=11263 42.033737 28.322001 43.017803 2.378 44.049374 75.453003 54.033669 29.959999 56.049332 9.348 65.038376 100.0 65.044304 1.897 77.038445 8.269 79.053986 28.125 82.028511 25.552999 82.05233 18.610001 84.044167 13.427 91.053947 6.277 92.049271 48.27 93.033302 16.583 93.057091 5.088 94.0411 3.767 94.064949 7.83 95.048904 20.156 103.054085 14.327 104.049278 22.080999 105.033218 6.594 105.044632 3.728 105.069839 3.65 106.064949 76.747002 107.060234 12.363 111.043945 14.88 115.054085 3.146 116.049416 3.978 117.057198 21.031 118.064995 27.268 119.060341 1.835 120.080696 12.326 130.065079 69.703003 132.044327 4.411 132.068161 30.291 132.080582 4.223 133.075974 80.681999 134.060013 16.184999 135.055267 28.681 145.076141 3.545 146.08374 4.902 147.091705 25.011 158.059769 3.379 160.063416 2.0 175.086929 75.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010140988 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140988 SCANS=11264 41.038662 0.069 41.349838 1.008 41.352074 0.658 42.033916 0.117 43.029186 0.053 50.015175 0.132 51.022987 0.769 52.018242 0.125 52.030815 2.069 53.038486 0.114 54.033894 0.138 55.054173 7.184 55.058804 0.146 56.049503 0.146 66.033798 0.324 68.024193 1.737 68.049377 0.701 75.022842 0.101 78.033775 3.179 79.041649 10.23 79.043747 0.175 79.054031 0.138 80.049393 0.052 81.069687 0.154 83.085472 0.919 93.036232 0.111 93.044716 1.503 94.052643 0.152 95.049126 0.114 95.06031 92.503998 95.066856 1.853 95.071281 1.176 95.074364 0.875 95.078651 0.366 95.082436 0.19 96.044258 0.368 98.09639 0.219 100.112083 0.404 105.044861 0.144 111.031517 0.416 113.015144 0.405 119.048225 0.17 120.035172 0.365 120.049042 0.081 120.055649 100.0 120.057739 0.282 120.060722 0.218 120.064262 1.826 120.071571 1.041 120.075851 0.97 120.081627 0.315 120.087578 0.206 121.039619 0.067 125.107338 0.131 129.010361 0.272 135.066406 0.114 139.005585 0.23 141.010284 0.78 145.051025 31.677999 145.077698 0.279 147.066422 0.39 149.710251 0.123 149.713745 0.106 149.716003 0.245 149.717834 0.139 149.724411 0.116 160.061935 0.173 162.077621 0.284 173.516235 0.198 173.520538 0.133 173.523804 0.172 173.527939 0.157 173.534561 0.119 175.085663 0.201 188.09346 1.119 228.115341 7.16 244.156036 0.189 253.110535 1.406 372.046936 0.304 372.073242 0.154 372.158783 45.563999 372.268738 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010140989 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140989 SCANS=11265 41.349838 1.008 41.352074 0.658 51.022953 0.18 53.038486 0.114 55.05415 7.184 55.058804 0.146 56.049519 0.123 66.033714 0.135 68.024193 1.737 68.049332 0.701 78.033707 3.179 79.041588 2.299 79.053955 0.138 81.069534 0.154 83.085442 0.754 93.036232 0.111 93.044662 0.878 94.052643 0.152 95.060303 92.503998 95.066856 1.853 95.071281 1.176 95.074364 0.875 95.078651 0.366 95.082436 0.19 96.044167 0.368 98.096375 0.205 100.112129 0.149 105.044861 0.144 113.015083 0.405 119.048225 0.17 120.035172 0.365 120.055649 100.0 120.064262 1.826 120.071571 1.041 120.075851 0.97 120.081627 0.315 120.087578 0.206 129.010696 0.166 135.066406 0.114 139.004959 0.107 141.010315 0.78 145.051025 31.677999 145.077698 0.279 147.066422 0.39 160.061935 0.173 162.077621 0.284 173.516235 0.198 173.520538 0.133 173.522781 0.148 173.528427 0.157 173.534561 0.119 175.085663 0.201 188.09346 1.119 228.115356 7.16 244.156036 0.189 253.110565 1.406 372.046936 0.304 372.073242 0.154 372.158783 45.563999 372.268738 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010140990 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140990 SCANS=11266 83.085228 3.163 95.060226 72.607002 120.055588 100.0 145.050934 19.691 173.522949 3.611 228.114975 6.357 372.161285 4.997 END IONS BEGIN IONS TITLE=CCMSLIB00010140991 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140991 SCANS=11267 51.022953 0.18 53.038486 0.114 55.054146 7.184 55.058804 0.146 56.049519 0.123 66.033714 0.135 68.024193 1.737 68.049332 0.701 78.033707 3.179 79.041588 2.299 79.053955 0.138 81.069534 0.154 83.085388 0.754 93.044662 0.878 94.052643 0.152 95.060272 92.503998 95.066856 1.853 95.071281 1.176 95.074333 0.875 95.078651 0.366 95.082436 0.19 96.044167 0.368 98.096375 0.205 100.112091 0.143 105.044861 0.144 113.015083 0.405 119.048225 0.17 120.055618 100.0 120.064262 1.826 120.07151 1.041 120.075806 0.97 120.081673 0.315 120.087578 0.206 129.010696 0.166 135.066406 0.114 139.004959 0.107 141.010315 0.78 145.051025 31.677999 145.077698 0.279 147.066055 0.114 160.061935 0.173 173.516235 0.198 173.520538 0.133 173.534561 0.119 175.085663 0.201 188.09346 1.119 END IONS BEGIN IONS TITLE=CCMSLIB00010140992 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140992 SCANS=11268 41.349842 2.213 41.352077 1.444 83.085686 0.391 93.036232 0.243 95.060455 20.931999 120.035202 0.483 120.055748 85.223999 120.075943 0.636 145.051132 7.159 147.066696 0.47 173.522614 0.325 228.115463 11.236 253.110809 2.217 372.046936 0.667 372.073242 0.339 372.158875 100.0 372.269165 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010140993 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140993 SCANS=11269 41.349831 0.903 41.35207 0.603 55.054306 0.268 83.08548 0.886 95.060379 39.848 95.074471 0.336 100.112167 0.239 120.035156 0.585 120.055649 100.0 120.071701 0.81 120.075882 0.848 120.081528 0.253 145.05098 12.004 147.066391 0.626 162.077621 0.456 173.528427 0.252 228.11528 11.494 244.156036 0.303 253.110397 2.257 372.15863 41.360001 372.268036 0.305 END IONS BEGIN IONS TITLE=CCMSLIB00010140994 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140994 SCANS=11270 51.022953 0.18 53.038486 0.114 55.05415 7.184 55.058804 0.146 56.049519 0.123 66.033714 0.135 68.024193 1.737 68.049332 0.701 78.033707 3.179 79.041588 2.299 79.053955 0.138 81.069534 0.154 83.085388 0.754 93.044662 0.878 94.052643 0.152 95.060272 92.503998 95.066856 1.853 95.071281 1.176 95.074333 0.875 95.078651 0.366 95.082436 0.19 96.044167 0.368 98.096375 0.205 100.112091 0.143 105.044861 0.144 113.015083 0.405 119.048225 0.17 120.055618 100.0 120.064262 1.826 120.07151 1.041 120.075806 0.97 120.081673 0.315 120.087578 0.206 129.010696 0.166 135.066406 0.114 139.004959 0.107 141.010315 0.78 145.051025 31.677999 145.077698 0.279 147.066055 0.114 160.061935 0.173 173.516235 0.198 173.534561 0.119 175.085663 0.201 188.09346 1.119 END IONS BEGIN IONS TITLE=CCMSLIB00010140995 PEPMASS=372.159 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=MCE-DRUG NAME=200484-11-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140995 SCANS=11271 41.349831 0.903 41.35207 0.603 55.054306 0.268 83.08548 0.886 95.060379 39.848 95.074471 0.336 100.112167 0.239 120.035156 0.585 120.055649 100.0 120.071701 0.81 120.075882 0.848 120.081528 0.253 145.05098 12.004 147.066391 0.626 162.077621 0.456 173.528427 0.252 228.115265 11.494 244.156036 0.303 253.110397 2.257 372.1586 41.360001 372.268036 0.305 END IONS BEGIN IONS TITLE=CCMSLIB00010140996 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=497839-62-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 INCHI=InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 INCHIAUX=OONFNUWBHFSNBT-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140996 SCANS=11272 44.049599 0.273 51.022961 3.583 52.018208 0.522 53.026043 1.167 53.038631 0.484 70.064957 0.779 71.060379 0.416 75.022911 0.293 77.01339 0.61 77.038536 2.907 79.054169 3.456 80.03688 0.433 82.065063 1.233 84.080635 0.856 86.096298 6.249 89.038551 0.27 90.046379 0.714 91.054169 1.959 93.069862 0.91 95.04911 4.341 98.083809 0.595 99.091629 3.013 103.054169 2.668 104.024254 0.877 105.044685 0.773 105.069855 43.543999 105.076988 0.807 106.065056 0.311 115.054176 2.469 116.049423 1.185 117.057281 1.619 117.069916 0.326 118.065086 0.982 125.038521 2.266 127.054161 1.779 127.061523 0.764 128.049438 0.356 128.061981 0.305 128.107086 0.748 130.065125 0.663 131.072861 0.25 140.0495 0.342 142.065125 1.984 143.049179 0.463 145.064774 3.736 146.060013 0.416 149.704376 0.548 149.708893 0.372 149.71048 0.268 149.713669 1.058 149.716782 1.53 149.719666 0.735 149.722534 0.345 149.727448 0.571 151.041748 0.599 152.049469 3.301 153.044739 0.558 153.057251 1.302 154.040039 0.349 154.065079 2.191 155.060318 2.007 160.075623 0.299 168.068268 1.087 169.076096 3.769 170.06012 7.203 173.521545 0.825 173.524048 0.967 173.526337 0.757 173.529144 0.696 178.052689 1.099 179.060486 5.346 180.055771 1.849 180.068344 0.278 181.063538 0.686 181.075897 0.264 194.071426 0.648 195.079239 0.785 196.087051 46.518002 196.097519 0.298 197.071014 0.387 204.055801 0.527 205.063568 0.504 206.071503 17.896999 212.17659 0.69 223.04808 0.543 223.071487 0.59 223.078659 1.069 223.081543 0.24 223.085037 0.339 223.098175 100.0 223.110825 0.582 224.106277 8.636 327.160461 48.844002 337.21344 3.569 367.270538 0.708 409.292786 1.854 441.275818 14.854 END IONS BEGIN IONS TITLE=CCMSLIB00010140997 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=497839-62-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 INCHI=InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 INCHIAUX=OONFNUWBHFSNBT-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140997 SCANS=11273 70.06488 0.779 77.038536 0.511 79.054054 2.219 82.06498 0.839 84.080635 0.856 86.096298 6.249 95.049141 1.142 98.083809 0.595 99.091614 3.013 103.054108 1.767 105.069801 43.543999 105.076988 0.807 127.061523 0.764 128.107086 0.748 173.521515 0.825 173.529144 0.696 196.08728 27.358 206.071854 7.97 212.17659 0.69 223.04808 0.543 223.071487 0.59 223.078659 1.069 223.098328 100.0 224.106277 8.636 327.160461 48.844002 337.21344 3.569 367.270538 0.708 409.292786 1.854 441.275818 14.854 END IONS BEGIN IONS TITLE=CCMSLIB00010140998 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=497839-62-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 INCHI=InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 INCHIAUX=OONFNUWBHFSNBT-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140998 SCANS=11274 70.06488 0.779 77.038536 0.511 79.054054 2.219 82.06498 0.839 84.080635 0.856 86.09626 6.249 95.049141 1.142 98.083809 0.595 99.091545 2.592 103.054108 1.767 105.069778 43.543999 105.076988 0.807 128.107086 0.748 173.5298 0.529 196.08728 27.358 206.071854 7.97 223.04808 0.543 223.071487 0.59 223.078659 1.069 223.098419 100.0 224.106277 8.636 END IONS BEGIN IONS TITLE=CCMSLIB00010140999 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=497839-62-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 INCHI=InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 INCHIAUX=OONFNUWBHFSNBT-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010140999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010140999 SCANS=11275 86.096413 4.388 99.09169 6.168 105.069916 14.692 127.061653 1.217 173.528656 1.424 212.17659 1.413 223.098099 65.614998 327.160522 100.0 337.213684 7.307 409.292969 2.185 441.27597 9.762 END IONS BEGIN IONS TITLE=CCMSLIB00010141000 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=497839-62-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1 INCHI=InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 INCHIAUX=OONFNUWBHFSNBT-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141000 SCANS=11276 99.091537 1.637 105.069954 1.991 127.061424 1.992 173.521515 2.152 223.097946 8.915 327.16037 100.0 337.212463 2.268 367.270538 1.847 409.292664 4.835 441.275757 38.743999 END IONS BEGIN IONS TITLE=CCMSLIB00010141001 PEPMASS=116.071 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=MCE-DRUG NAME=D-proline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141001 SCANS=11277 41.038559 1.057 42.033798 0.157 43.041588 0.043 43.054211 1.281 44.04945 0.095 53.038494 0.262 56.049286 0.054 68.049355 1.666 70.024895 0.042 70.060181 0.31 70.064934 100.0 70.06945 1.402 70.071892 1.736 70.073914 0.921 70.076508 0.412 70.079124 0.2 70.081573 0.129 70.08445 0.095 70.087051 0.043 70.089958 0.058 70.0951 0.043 70.100319 0.041 98.060051 0.239 116.070648 17.407 116.078819 0.316 116.085663 0.15 116.089981 0.167 116.095215 0.062 116.1064 0.039 END IONS BEGIN IONS TITLE=CCMSLIB00010141002 PEPMASS=116.071 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=MCE-DRUG NAME=D-proline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141002 SCANS=11278 41.038559 1.057 42.033798 0.157 43.041588 0.043 43.054211 1.281 44.04945 0.095 53.038494 0.262 56.049286 0.054 68.049355 1.666 70.024895 0.042 70.060181 0.31 70.064934 100.0 70.06945 1.402 70.071892 1.736 70.073914 0.921 70.076508 0.412 70.079124 0.2 70.081573 0.129 70.08445 0.095 70.087051 0.043 70.089958 0.058 70.0951 0.043 70.100319 0.041 98.060127 0.075 116.070648 17.407 116.078819 0.316 116.085663 0.15 116.089981 0.167 116.095215 0.062 116.1064 0.039 END IONS BEGIN IONS TITLE=CCMSLIB00010141003 PEPMASS=116.071 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=MCE-DRUG NAME=D-proline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141003 SCANS=11279 41.038555 1.418 42.033798 0.21 43.041588 0.058 43.054207 1.719 44.04945 0.127 53.038494 0.351 56.049286 0.072 68.049339 2.236 70.024895 0.056 70.064911 100.0 70.069214 1.4 70.071892 1.911 70.073868 0.966 70.076508 0.48 70.079102 0.166 70.081573 0.114 70.08432 0.083 70.087051 0.058 END IONS BEGIN IONS TITLE=CCMSLIB00010141004 PEPMASS=116.071 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=MCE-DRUG NAME=D-proline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141004 SCANS=11280 41.038589 0.124 43.054241 0.139 68.049423 0.223 70.060188 0.31 70.064941 100.0 70.06955 1.402 70.071877 1.736 70.073822 1.065 70.076538 0.412 70.079048 0.2 70.081551 0.129 70.084389 0.095 98.060013 0.075 116.070671 4.404 116.078827 0.079 END IONS BEGIN IONS TITLE=CCMSLIB00010141005 PEPMASS=116.071 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=MCE-DRUG NAME=D-proline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INCHIAUX=ONIBWKKTOPOVIA-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141005 SCANS=11281 68.049438 0.09 70.060165 0.33 70.064949 100.0 70.069527 1.444 70.071899 1.901 70.073914 1.058 70.076477 0.38 70.079224 0.219 70.081619 0.104 70.08461 0.094 70.089958 0.067 70.0951 0.05 70.100319 0.047 98.060303 0.06 116.070641 20.003 116.078819 0.363 116.085663 0.172 116.089981 0.192 116.095215 0.071 116.1064 0.045 END IONS BEGIN IONS TITLE=CCMSLIB00010141006 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141006 SCANS=11282 41.038685 0.193 42.033886 0.315 44.049412 4.91 44.979385 3.492 50.015194 0.817 51.022972 3.333 53.038605 0.455 54.010075 0.167 54.046417 0.204 56.04932 0.968 57.057083 0.518 58.06506 0.36 62.015156 1.515 63.022949 9.963 64.030754 2.531 65.038559 41.231998 65.040581 0.277 66.046402 0.282 68.979324 14.269 70.06485 0.957 70.995041 0.149 74.015106 0.346 75.022926 0.537 77.038544 5.241 78.033905 0.149 78.046349 0.379 79.054214 0.71 80.049446 0.43 81.987144 0.433 82.995003 0.381 89.038544 26.937 89.041039 0.301 90.046379 20.645 90.04892 0.284 91.054199 7.437 92.049431 0.351 92.061996 0.149 92.97934 0.236 93.057327 0.374 93.069878 0.321 94.065109 0.324 95.049118 5.099 96.044304 0.206 98.015099 0.146 102.046295 0.195 103.054176 1.164 104.049438 4.411 105.044701 0.636 105.057289 2.448 105.069801 0.4 106.065033 2.541 108.002808 1.821 109.00621 0.28 109.010628 67.091003 109.014732 0.629 109.017921 0.405 115.054214 0.41 116.049454 1.356 116.061966 0.282 117.052383 0.231 117.054893 0.146 117.057274 45.339001 117.059616 0.464 117.062157 0.403 117.069893 0.197 118.065094 8.489 119.072937 3.144 119.085342 0.509 120.078438 0.224 120.08078 17.378 120.085846 0.171 120.090775 0.296 121.010628 2.123 122.015045 0.331 123.026291 0.294 124.021233 0.348 126.046249 0.269 128.062149 0.214 130.065308 0.415 131.060532 0.155 131.085495 0.648 132.069046 0.26 132.080765 0.561 133.075897 0.421 133.10112 0.885 135.013702 0.241 136.021606 3.241 137.041763 0.415 138.037003 0.392 143.072296 0.245 147.026215 0.356 147.091721 5.112 148.021576 14.259 148.034256 0.208 149.029449 3.157 149.715439 0.413 150.030121 0.564 150.037231 100.0 150.046036 0.797 151.044876 0.252 151.054306 0.208 152.062057 1.243 161.107559 0.705 162.115356 0.903 164.052917 0.633 173.519485 0.361 173.528046 0.266 176.053177 1.296 180.08136 0.326 191.063965 0.768 193.07962 1.818 213.061401 1.523 226.069153 0.272 242.101028 0.44 256.115997 3.686 299.157959 56.507 299.236786 0.36 END IONS BEGIN IONS TITLE=CCMSLIB00010141007 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141007 SCANS=11283 42.033863 0.554 44.049397 8.688 44.979263 0.997 56.04932 1.714 57.057083 0.917 58.06506 0.637 65.038422 0.675 70.06485 1.694 91.054108 1.459 93.057388 0.483 104.049355 0.79 105.069801 0.708 106.064957 4.496 109.01049 43.428001 109.017921 0.716 117.057213 12.345 118.065002 5.174 119.072845 4.301 119.085068 0.793 120.080688 13.956 120.090775 0.525 124.021233 0.616 130.065414 0.625 131.085495 1.147 132.069046 0.461 132.080765 0.993 133.075897 0.745 133.10112 1.566 136.021606 5.735 137.041763 0.735 138.037003 0.693 143.072296 0.433 147.091782 1.884 148.021561 5.722 149.029572 1.912 150.037231 73.357002 151.044876 0.446 161.107559 1.247 162.115356 1.597 164.052917 1.12 173.519485 0.638 173.528046 0.471 176.053177 2.293 180.08136 0.577 191.063965 1.358 193.07962 3.217 213.061401 2.695 226.069153 0.482 242.101028 0.778 256.115997 6.523 299.157959 100.0 299.236786 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141008 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141008 SCANS=11284 42.033863 1.276 44.04937 16.356001 44.979263 2.297 56.049328 3.946 57.057129 1.985 58.065224 1.18 65.038422 1.554 70.064827 3.315 91.054108 3.36 93.057388 1.113 104.049355 1.818 105.069801 1.629 106.064964 10.353 109.010498 100.0 109.017921 1.649 117.057236 28.426001 118.065025 11.913 119.072906 9.903 119.085068 1.826 120.080711 30.604 120.090836 1.143 124.020859 1.224 130.065414 1.439 131.085602 1.509 132.069046 1.06 132.080826 2.09 133.075958 1.687 133.101059 3.297 136.021622 13.206 137.041534 1.073 143.072296 0.997 147.091797 2.392 148.021576 8.873 149.029648 4.403 150.037308 87.867996 151.044876 1.027 164.05275 2.206 173.528046 1.086 180.08136 1.328 213.061493 6.207 226.069153 1.109 242.100601 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141009 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141009 SCANS=11285 44.049576 2.775 120.080917 0.938 147.091888 0.9 148.021561 1.723 150.037201 20.282 161.107605 1.247 162.115479 1.597 173.519485 0.638 176.053101 2.293 193.07962 3.217 256.115753 6.523 299.157928 100.0 299.236786 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141010 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141010 SCANS=11286 44.049358 11.844 56.049309 1.884 57.057037 1.25 58.06493 0.868 70.064865 2.309 106.064949 4.662 109.010468 20.482 117.057182 10.312 118.064957 3.707 119.072777 5.586 120.080643 19.024 120.090714 0.715 124.021561 0.839 131.085434 1.563 132.080704 1.354 133.075851 1.016 133.101181 2.135 136.021561 3.913 137.041916 1.002 138.037003 0.944 147.091721 2.569 148.021545 7.8 149.029465 2.327 150.037201 100.0 161.107498 1.257 162.115204 1.873 164.053055 1.527 176.053299 1.935 191.063965 1.852 213.061295 2.928 242.101288 1.061 256.116364 5.545 299.15918 2.259 END IONS BEGIN IONS TITLE=CCMSLIB00010141011 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141011 SCANS=11287 42.033863 1.276 44.049374 16.356001 44.979263 2.297 56.049324 3.946 57.057129 1.985 58.065224 1.18 65.038422 1.554 70.064827 3.315 91.054108 3.36 93.057388 1.113 104.049355 1.818 105.069801 1.629 106.064995 10.353 109.010498 100.0 109.017921 1.649 117.057236 28.426001 118.065025 11.913 119.072899 9.903 119.085068 1.826 120.080734 30.604 120.090836 1.143 124.020859 1.224 130.065414 1.439 131.085602 1.509 132.069046 1.06 132.080826 2.09 133.075958 1.687 133.101059 3.297 136.021637 13.206 137.041534 1.073 143.072296 0.997 147.091797 2.392 148.021622 8.873 149.029663 4.403 150.037323 87.867996 151.044876 1.027 164.05275 2.206 173.528046 1.086 180.08136 1.328 213.061493 6.207 226.069153 1.109 242.100601 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141012 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141012 SCANS=11288 44.049576 2.775 120.080917 0.938 147.091888 0.9 148.021561 1.723 150.037277 20.282 161.107605 1.247 162.115479 1.597 173.519485 0.638 176.053101 2.293 193.07962 3.217 256.115814 6.523 299.157928 100.0 299.236786 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141013 PEPMASS=299.158 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=MCE-DRUG NAME=VORTIOXETINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141013 SCANS=11289 44.049358 11.844 56.049294 1.884 57.057037 1.25 58.06493 0.868 70.064865 2.309 106.064949 4.662 109.01046 20.482 117.057182 10.312 118.064995 3.707 119.0728 5.586 120.080635 19.024 120.090714 0.715 124.021561 0.839 131.085434 1.563 132.080704 1.354 133.075851 1.016 133.101181 2.135 136.021515 3.913 137.041916 1.002 138.037003 0.944 147.091721 2.569 148.021561 7.8 149.029465 2.327 150.037201 100.0 161.107498 1.257 162.115204 1.873 164.053055 1.527 176.053299 1.935 191.063965 1.852 213.061295 2.928 242.101288 1.061 256.116394 5.545 299.15918 2.259 END IONS BEGIN IONS TITLE=CCMSLIB00010141014 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141014 SCANS=11290 42.033737 0.994 44.049385 13.37 50.015156 0.816 51.022995 1.43 55.054024 1.411 56.049278 1.405 56.964836 0.763 63.022949 2.772 65.038399 0.863 67.05397 0.761 70.064796 3.773 74.015099 2.558 75.022934 1.765 76.030746 1.641 77.038582 2.172 78.046402 2.156 82.064835 0.751 84.959412 2.641 86.015106 0.737 87.022934 4.294 88.018173 0.468 89.038589 1.665 90.046448 0.945 91.054077 1.475 92.049187 2.032 95.049164 1.928 98.015106 4.125 99.022942 1.75 100.030693 0.935 102.04641 4.171 103.054207 0.447 104.049393 0.704 105.044792 0.367 110.015167 1.341 111.022949 3.288 112.018227 0.583 113.038605 1.486 114.033836 0.67 114.046509 0.359 115.054214 2.716 116.062355 0.688 117.069595 0.769 122.015114 2.276 123.022942 1.641 124.030838 0.583 125.038574 1.497 126.046448 4.414 127.054283 2.939 128.04953 0.774 128.062057 14.289 129.069809 7.769 130.064926 1.447 130.077484 4.301 131.999405 0.697 133.007248 0.563 134.015137 1.359 135.022964 0.808 137.038651 3.127 138.033844 0.938 138.046463 1.429 139.054291 2.091 140.049561 4.279 142.065277 1.212 143.049393 0.348 143.072937 1.266 144.080673 0.947 145.064865 4.163 146.015015 0.515 146.06012 0.363 147.080368 5.624 148.030869 0.639 149.038651 1.932 149.713699 1.076 149.715744 1.693 150.046478 11.848 151.041656 0.424 151.054291 12.237 152.049591 1.658 152.062119 34.094002 153.044815 1.798 153.057388 2.106 153.069962 11.33 154.065125 3.202 155.049362 0.485 155.06041 2.206 155.072952 0.58 156.080704 13.036 157.052261 0.454 157.075943 3.749 157.088562 0.591 161.038696 4.526 162.046509 3.27 162.973206 0.81 163.054337 14.454 164.049606 9.23 164.062149 3.008 165.044907 1.092 165.057465 1.396 165.070068 5.877 166.065292 2.213 169.064957 16.695999 170.060226 3.675 171.055542 0.481 173.52153 0.861 173.52359 1.147 173.526413 0.565 174.046631 2.658 175.041885 1.794 175.054489 1.254 176.049728 0.865 176.062286 5.252 177.057495 13.235 177.070038 2.536 178.052734 0.619 178.065277 22.663 178.06987 0.362 178.078018 2.746 179.060608 6.335 179.073212 5.267 179.085815 1.712 180.055786 0.761 180.068527 0.76 180.080963 76.940002 180.099319 0.783 181.076202 2.837 181.088776 1.493 183.068146 0.358 185.038742 0.822 186.046585 1.069 187.041901 0.703 187.054413 4.402 188.049637 8.434 188.062241 1.988 189.057465 3.544 189.070038 9.956 190.052582 0.391 190.065262 17.514 191.060501 3.142 191.073059 8.737 192.068253 7.497 192.082077 1.227 193.065002 0.898 193.075851 2.018 193.101456 0.785 194.060196 1.952 195.05545 1.521 195.091293 1.982 196.075882 0.653 198.046585 1.71 199.041885 0.626 199.054413 1.282 200.050171 0.361 200.062271 4.603 201.05748 3.006 201.070023 0.644 202.065308 2.394 202.077866 2.978 203.060654 5.595 203.073135 6.267 203.085785 1.648 204.055939 0.812 204.068512 4.619 204.081009 26.356001 204.093338 0.417 205.065002 0.7 205.067139 0.36 205.076248 88.127998 205.088684 19.915001 206.084106 21.631001 206.096603 5.679 207.06813 0.608 207.091812 12.674 208.099503 1.791 212.049637 0.531 213.057648 0.674 214.065399 4.886 215.060654 3.365 215.073242 1.357 216.068497 11.305 216.081055 4.686 217.076416 3.787 217.088852 6.198 218.083633 1.167 218.096848 1.553 219.09201 5.024 220.07608 0.552 220.111969 4.664 223.086639 1.917 227.073242 0.712 228.081223 0.63 229.076477 2.928 230.084351 6.93 230.096542 3.189 231.092087 28.059999 232.099869 21.329 233.071213 1.055 233.107315 2.112 235.086853 2.702 236.094757 2.316 241.07634 0.594 243.093414 0.996 245.107681 3.711 246.115265 1.174 247.122818 4.706 248.130936 2.061 252.08963 2.639 253.096954 1.064 262.09671 0.766 263.106354 0.964 265.097443 4.349 276.149933 1.263 279.113159 1.598 293.13028 0.685 304.144897 2.965 321.171051 15.905 322.155151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141015 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141015 SCANS=11291 42.033737 0.994 44.049385 13.37 55.054024 1.411 56.049278 1.405 56.964836 0.763 65.038399 0.863 67.05397 0.761 70.064796 3.773 82.064835 0.751 84.959412 2.641 91.053986 1.475 92.049187 2.032 104.049393 0.704 115.054146 2.716 116.062355 0.688 117.069595 0.769 128.06189 7.447 129.069733 7.769 130.064926 1.447 130.077484 4.301 142.065277 1.212 143.072937 1.266 144.080673 0.947 145.064789 2.459 147.080307 5.624 152.062103 1.332 153.069901 2.52 154.064865 2.149 155.060196 1.401 156.080566 9.916 157.075851 3.749 162.973206 0.81 169.064835 0.827 173.521133 0.861 178.065109 2.752 178.078491 1.997 179.073929 0.767 180.080826 21.843 180.099319 0.783 181.076096 1.599 190.0634 0.884 191.072906 1.258 192.068008 4.37 192.082596 1.227 193.075851 2.018 193.101456 0.785 195.091293 1.982 202.077896 1.264 203.085861 1.648 204.081024 3.318 205.076218 23.517 206.084152 8.171 207.09166 12.674 208.09938 1.791 217.076782 2.054 218.082474 0.958 218.096939 1.553 219.092072 5.024 220.111969 4.664 223.086639 1.917 229.076797 1.151 230.085175 1.014 230.095734 0.963 231.092194 8.857 232.099884 6.528 233.107117 2.112 235.086792 2.702 236.094757 2.316 243.093414 0.996 245.107681 3.711 246.115265 1.174 247.122818 4.706 248.130936 2.061 252.08963 2.639 253.096954 1.064 262.09671 0.766 263.106354 0.964 265.097443 4.349 276.149933 1.263 279.113159 1.598 293.13028 0.685 304.144897 2.965 321.171051 15.905 322.155151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141016 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141016 SCANS=11292 44.049301 26.054001 55.05397 5.327 56.04921 5.304 67.053909 2.873 70.064713 14.249 82.064835 2.835 84.959343 9.974 91.053848 3.194 92.04908 7.672 128.061417 4.03 129.069397 9.508 130.064651 5.463 130.07724 9.974 143.072815 4.085 144.080429 3.576 147.079926 9.272 154.064804 4.935 156.080383 37.443001 157.075516 7.21 173.521851 3.253 178.078354 3.114 180.080521 64.476997 180.099319 2.957 181.075897 6.038 192.067535 7.287 193.075607 4.528 193.101456 2.965 195.091293 7.484 203.085541 5.238 204.080643 5.28 205.075714 51.231998 206.083801 13.336 207.091476 47.858002 208.09938 6.762 217.076004 3.83 218.09642 5.865 219.091568 11.095 220.111664 17.612 223.086639 7.239 230.095734 3.637 231.091675 13.752 232.099548 24.652 233.106903 7.974 235.086472 10.204 236.094528 8.746 245.107285 14.015 246.114731 4.432 247.12262 17.768999 248.130829 7.782 252.089203 9.965 253.096954 4.019 262.09671 2.893 263.106354 3.638 265.096893 12.448 276.149933 4.769 279.113007 6.036 304.14447 11.197 322.15506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141017 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141017 SCANS=11293 162.973206 0.81 173.52034 0.774 304.145355 2.803 321.171051 15.905 322.155151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141018 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141018 SCANS=11294 42.033737 4.227 44.049427 56.853001 55.0541 3.964 56.049377 4.273 56.964836 3.243 65.038399 3.669 67.054039 3.051 70.064888 13.489 84.959488 9.486 91.05407 6.272 92.049301 7.802 104.049393 2.994 115.054146 11.549 116.062355 2.926 117.069595 3.269 128.061966 31.666 129.069839 33.036999 130.065216 5.777 130.077637 18.290001 142.065277 5.153 143.073044 5.381 144.080917 3.907 145.064789 10.456 147.080475 23.915001 152.062103 5.665 153.069901 10.718 154.064911 9.137 155.060196 5.957 156.08078 34.043999 157.076035 15.94 169.064835 3.516 178.065109 11.702 178.078552 8.492 179.073929 3.263 180.08107 92.878998 181.076294 6.733 190.0634 3.759 191.072906 5.351 192.068222 18.584 192.082596 5.218 193.076004 8.579 202.077896 5.373 203.086121 7.008 204.081192 14.11 205.076508 100.0 206.084305 34.743 207.092102 21.611 217.077164 8.733 218.082474 4.072 218.097565 5.576 219.092361 21.362 220.112732 7.924 229.076797 4.896 230.085175 4.312 231.092407 37.661999 232.100235 27.497 233.107468 5.199 235.087769 3.776 236.095322 4.166 243.093414 4.237 245.108154 12.643 246.116119 3.125 247.123489 5.86 248.131134 5.201 252.090286 7.494 265.097839 18.490999 279.113525 3.05 293.13028 2.914 322.156097 9.741 END IONS BEGIN IONS TITLE=CCMSLIB00010141019 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141019 SCANS=11295 44.049282 26.054001 55.05397 5.327 56.04921 5.304 67.053909 2.873 70.064713 14.249 82.064835 2.835 84.959244 9.974 91.053848 3.194 92.04908 7.672 128.061417 4.03 129.069397 9.508 130.064651 5.463 130.07724 9.974 143.072815 4.085 144.080429 3.576 147.079926 9.272 154.064804 4.935 156.080261 37.443001 157.075516 7.21 173.522156 3.253 178.078354 3.114 180.080429 64.476997 180.099319 2.957 181.075897 6.038 192.067535 7.287 193.075607 4.528 193.101456 2.965 195.091293 7.484 203.085541 5.238 204.080643 5.28 205.075684 51.231998 206.083801 13.336 207.091446 47.858002 208.09938 6.762 217.076004 3.83 218.09642 5.865 219.091568 11.095 220.111664 17.612 223.086639 7.239 230.095734 3.637 231.091675 13.752 232.099365 24.652 233.106903 7.974 235.086472 10.204 236.094528 8.746 245.107224 14.015 246.114731 4.432 247.12262 17.768999 248.130829 7.782 252.089203 9.965 253.096954 4.019 262.09671 2.893 263.106354 3.638 265.096893 12.448 276.149933 4.769 279.113007 6.036 304.14447 11.197 322.154907 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141020 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141020 SCANS=11296 162.973206 0.81 173.52034 0.774 304.145355 2.803 321.171021 15.905 322.15509 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141021 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141021 SCANS=11297 41.038651 0.383 42.033897 38.250999 43.017902 12.105 44.349003 0.594 44.351505 0.506 44.979408 0.447 51.023041 0.233 52.018215 1.759 53.038616 0.239 54.033852 27.576 55.041679 25.632 56.049511 0.741 58.994972 1.128 59.060303 0.809 66.033798 1.251 69.044678 9.872 70.064903 0.967 78.033829 0.214 80.049431 2.759 81.044678 37.521 81.046951 0.66 82.052513 11.039 83.048996 0.643 83.060333 0.863 84.044395 1.354 85.06472 0.927 86.989929 0.254 87.026276 0.454 93.044693 1.571 95.060364 0.71 96.05545 1.707 96.068169 0.249 97.075966 0.237 100.075676 0.326 102.036987 1.198 105.044701 0.17 107.060333 1.567 108.05555 0.562 109.063393 0.324 110.07122 42.139999 110.075668 0.249 110.078705 0.421 114.03727 0.866 115.012009 0.322 115.021179 19.438999 115.02858 0.333 119.06028 0.394 121.07608 0.185 122.061119 0.367 122.065926 0.358 122.071251 100.0 122.075844 0.638 122.078873 1.135 122.087807 0.713 122.091949 0.861 123.073845 0.195 123.079048 58.32 123.081276 0.437 123.084396 0.383 123.087181 0.841 124.086922 14.25 126.036972 0.422 128.070755 0.482 132.047897 0.644 133.076096 0.698 134.071365 0.816 136.086884 0.856 137.082214 10.066 137.093689 0.375 138.066406 0.521 138.089966 0.65 139.097916 9.351 140.081787 0.329 142.032135 0.824 144.047745 7.595 146.993149 0.537 148.087036 2.607 149.082275 6.763 149.095139 0.563 150.066315 1.33 150.102341 0.556 152.02739 0.409 154.043442 3.222 160.087158 2.486 162.089722 0.666 162.102829 0.843 163.086441 0.312 163.097931 1.537 164.105698 0.436 165.048294 0.323 165.077026 0.537 167.092926 13.16 169.054276 0.315 173.050934 0.74 173.517471 0.343 173.523849 0.521 173.531418 0.407 174.102829 3.706 177.113785 2.812 178.121613 1.001 180.112686 0.331 186.102509 0.501 189.114014 0.602 191.129364 5.257 192.05896 0.375 192.113068 0.311 195.059128 0.812 203.129623 0.505 204.113556 1.967 205.108917 0.571 206.075058 0.632 206.129639 0.412 219.124603 2.981 221.140244 3.89 222.147751 0.79 223.101593 1.181 231.124908 0.362 233.066956 0.761 235.11972 0.411 236.085739 0.594 240.116928 20.900999 249.135056 0.837 250.142456 1.286 251.096725 0.773 253.112228 7.064 281.107513 3.097 321.171112 1.082 322.156128 1.082 399.1521 29.082001 END IONS BEGIN IONS TITLE=CCMSLIB00010141022 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141022 SCANS=11298 42.033836 2.383 43.017826 1.651 44.349003 0.594 44.351505 0.506 54.033783 1.911 55.041569 2.056 58.994869 0.357 59.060303 0.809 69.044556 1.914 70.064903 0.967 80.049309 0.856 81.044571 22.996 82.052399 4.336 83.048996 0.643 85.06472 0.927 87.02623 0.454 93.044662 0.79 96.05545 1.707 100.075676 0.326 102.036987 1.198 107.060349 0.823 108.055382 0.456 109.063393 0.324 110.07119 42.139999 110.078705 0.421 114.037285 0.866 115.012009 0.322 115.021156 19.438999 115.02858 0.333 119.06028 0.394 122.061119 0.367 122.071228 100.0 122.079048 1.135 122.087807 0.713 122.091949 0.861 123.079018 58.32 123.087181 0.841 124.086922 13.243 126.03688 0.422 128.070755 0.482 132.047897 0.644 133.076096 0.698 134.071365 0.816 136.086884 0.856 137.082214 10.066 137.093689 0.375 138.066406 0.521 138.089966 0.65 139.097916 9.351 140.081787 0.329 142.032135 0.824 144.047745 7.595 146.993149 0.537 148.087036 2.607 149.082275 6.763 149.095139 0.563 150.066315 1.33 150.102341 0.556 152.02739 0.409 154.043442 3.222 160.087158 2.486 162.089722 0.666 162.102829 0.843 163.086441 0.312 163.097931 1.537 164.105698 0.436 165.048294 0.323 165.077026 0.537 167.092926 13.16 169.054276 0.315 173.050934 0.74 173.517471 0.343 173.523849 0.521 173.531418 0.407 174.102829 3.706 177.113785 2.812 178.121613 1.001 180.112686 0.331 186.102509 0.501 189.114014 0.602 191.129364 5.257 192.05896 0.375 192.113068 0.311 195.059128 0.812 203.129623 0.505 204.113556 1.967 205.108917 0.571 206.075058 0.632 206.129639 0.412 219.124603 2.981 221.140244 3.89 222.147751 0.79 223.101593 1.181 231.124908 0.362 233.066956 0.761 235.11972 0.411 236.085739 0.594 240.116928 20.900999 249.135056 0.837 250.142456 1.286 251.096725 0.773 253.112228 7.064 281.107513 3.097 321.171112 1.082 322.156128 1.082 399.1521 29.082001 END IONS BEGIN IONS TITLE=CCMSLIB00010141023 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141023 SCANS=11299 122.071205 100.0 167.093018 35.481998 173.531418 41.188 240.117569 44.556 END IONS BEGIN IONS TITLE=CCMSLIB00010141024 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141024 SCANS=11300 42.03381 3.36 43.017796 2.328 54.033756 2.695 55.041569 2.898 58.994869 0.503 59.060249 1.141 69.044556 2.698 70.064888 1.363 80.049255 1.206 81.04454 32.422001 82.052368 6.114 83.04882 0.907 85.064682 1.306 87.026169 0.641 93.044662 1.114 96.055481 2.406 102.036934 1.689 107.060295 1.161 108.055382 0.643 109.063393 0.457 110.071136 59.412998 110.078728 0.58 114.037209 1.22 115.012009 0.454 115.02108 16.756001 119.06028 0.556 122.071136 100.0 122.079048 1.6 122.091904 0.908 123.078957 82.224998 123.087318 1.185 124.086861 15.096 126.03688 0.595 128.070541 0.593 132.047729 0.602 133.076096 0.984 134.07132 1.151 136.086761 1.206 137.082138 14.193 137.093689 0.529 138.066055 0.735 138.089874 0.493 139.097824 6.464 140.081772 0.462 142.031952 1.162 144.047714 10.708 148.086945 3.675 149.082153 3.115 149.095276 0.644 150.06633 1.519 150.102341 0.783 152.02739 0.577 154.043411 2.844 160.087128 3.505 162.089844 0.939 162.102798 1.188 163.086441 0.44 163.098007 2.167 165.048294 0.455 165.076889 0.757 167.092941 1.642 169.054276 0.444 173.517471 0.484 174.102783 5.225 177.113647 3.965 178.121735 0.638 180.112686 0.467 186.102509 0.706 189.114014 0.848 191.129349 6.026 192.113068 0.439 195.059204 1.145 203.129562 0.712 204.113464 2.773 205.109161 0.708 206.074905 0.891 219.124756 2.391 221.140106 2.615 223.101578 1.666 249.135269 0.628 251.09697 0.903 253.112152 3.841 281.107635 1.266 322.156555 0.817 END IONS BEGIN IONS TITLE=CCMSLIB00010141025 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141025 SCANS=11301 44.349003 2.042 44.351505 1.739 110.071358 7.532 115.021225 22.966 122.061119 1.262 122.071281 61.293999 123.079117 7.938 124.08699 7.65 137.082397 2.756 139.0979 19.878 144.047516 1.697 146.992752 1.262 149.082291 23.254999 154.04335 4.272 165.077103 1.637 167.092911 45.250999 173.521851 1.522 173.524353 1.764 191.128998 1.147 219.124298 1.99 222.147751 2.716 231.124908 1.246 233.066956 2.616 236.085419 2.041 240.116837 71.867996 250.142456 4.422 253.111969 7.846 281.107056 5.48 321.171112 3.72 322.155609 1.509 399.1521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141026 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141026 SCANS=11302 42.033947 0.606 43.017914 0.568 54.033886 0.466 59.060383 0.547 70.064949 0.426 80.049408 0.411 81.044647 8.254 82.052597 0.625 83.04921 0.547 85.064796 0.44 87.026321 0.329 96.055321 0.387 100.075676 0.326 102.037094 0.648 107.060448 0.449 110.071251 27.163 110.07869 0.421 114.037399 0.55 115.021187 19.438999 115.02858 0.333 122.071281 100.0 122.087807 0.713 122.09198 0.861 123.079086 43.612999 123.087021 0.749 124.08696 13.243 128.070953 0.482 132.048004 0.644 134.071487 0.345 136.087204 0.333 137.082275 9.518 138.066925 0.351 138.090012 0.65 139.097961 9.351 140.081802 0.329 142.032471 0.46 144.047821 3.728 146.993423 0.537 148.087143 2.096 149.082321 4.722 149.095016 0.563 150.066315 1.33 154.043488 3.222 160.087265 0.878 162.089478 0.342 162.102875 0.556 163.097794 0.817 164.105698 0.436 165.077118 0.504 167.092972 5.855 173.050934 0.74 173.523346 0.521 174.102966 1.377 177.113937 2.423 178.121567 1.001 191.12941 5.257 192.05896 0.375 195.058975 0.466 203.1297 0.326 204.113693 1.291 205.108688 0.571 206.075317 0.351 206.129639 0.412 219.124573 2.981 221.140305 3.89 223.101608 1.131 235.11972 0.411 236.086197 0.403 240.117203 5.927 249.134949 0.837 251.096512 0.773 253.112335 7.064 281.107727 3.097 322.156097 1.082 END IONS BEGIN IONS TITLE=CCMSLIB00010141027 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141027 SCANS=11303 42.03381 3.36 43.017796 2.328 54.033756 2.695 55.041569 2.898 58.994869 0.503 59.060249 1.141 69.044556 2.698 70.064888 1.363 80.049255 1.206 81.04454 32.422001 82.052368 6.114 83.04882 0.907 85.064682 1.306 87.026169 0.641 93.044662 1.114 96.055481 2.406 102.036934 1.689 107.060295 1.161 108.055382 0.643 109.063393 0.457 110.071136 59.412998 110.078728 0.58 114.037209 1.22 115.012009 0.454 115.02108 16.756001 119.06028 0.556 122.071136 100.0 122.079048 1.6 122.091904 0.908 123.078957 82.224998 123.087318 1.185 124.086861 15.096 126.03688 0.595 128.070541 0.593 132.047729 0.602 133.076096 0.984 134.07132 1.151 136.086761 1.206 137.082138 14.193 137.093689 0.529 138.066055 0.735 138.089874 0.493 139.097824 6.464 140.081772 0.462 142.031952 1.162 144.047714 10.708 148.086945 3.675 149.082153 3.115 149.095276 0.644 150.06633 1.519 150.102341 0.783 152.02739 0.577 154.043411 2.844 160.087128 3.505 162.089844 0.939 162.102798 1.188 163.086441 0.44 163.098007 2.167 165.048294 0.455 165.076889 0.757 167.092941 1.642 169.054276 0.444 173.517471 0.484 174.102783 5.225 177.113647 3.965 178.121735 0.638 180.112686 0.467 186.102509 0.706 189.114014 0.848 191.129349 6.026 192.113068 0.439 195.059204 1.145 203.129562 0.712 204.113464 2.773 205.109161 0.708 206.074905 0.891 219.124756 2.391 221.140106 2.615 223.101578 1.666 249.135269 0.628 251.09697 0.903 253.112152 3.841 281.107635 1.266 322.156555 0.817 END IONS BEGIN IONS TITLE=CCMSLIB00010141028 PEPMASS=399.152 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=MCE-DRUG NAME=FURSULTIAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ INCHIAUX=JTLXCMOFVBXEKD-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141028 SCANS=11304 44.349003 2.042 44.351505 1.739 110.071358 7.532 115.021225 22.966 122.061119 1.262 122.071281 61.293999 123.079117 7.938 124.08699 7.65 137.082397 2.756 139.0979 19.878 144.047516 1.697 146.992752 1.262 149.082291 23.254999 154.04335 4.272 165.077103 1.637 167.092911 45.250999 173.521851 1.522 191.128998 1.147 219.124298 1.99 222.147751 2.716 231.124908 1.246 233.066956 2.616 236.085419 2.041 240.116837 71.867996 250.142456 4.422 253.111969 7.846 281.107056 5.48 321.171112 3.72 322.155609 1.509 399.152069 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141029 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141029 SCANS=11305 41.026073 0.61 41.038662 2.341 42.033916 1.882 43.017929 2.46 43.04171 0.873 44.049549 5.362 45.033512 0.438 50.015179 0.668 51.022987 11.796 52.030807 0.467 53.038628 2.853 54.033875 1.958 55.017887 7.622 55.05426 10.103 56.049557 0.395 63.022881 0.579 65.038605 8.216 66.046432 1.667 67.041641 15.004 67.054222 1.805 68.049461 2.808 69.033501 4.297 69.057251 0.372 69.069878 0.3 70.065041 1.185 71.049133 1.17 72.044388 4.243 77.038589 10.48 78.033859 0.572 78.046432 1.496 79.017845 2.218 79.05423 1.427 80.049469 4.853 81.033524 0.484 81.05732 0.752 81.069885 0.959 82.065086 18.768999 91.054253 9.889 92.049507 1.964 93.05735 11.488 93.069885 1.922 94.065117 4.076 95.049126 11.199 95.072945 0.874 95.085564 0.413 96.044441 0.466 96.08075 1.622 97.028488 0.583 100.071747 0.303 100.075623 100.0 100.07869 1.531 100.082291 1.143 100.08696 0.737 102.046425 0.463 103.054253 2.421 104.049507 1.274 105.044754 1.983 105.057365 1.858 108.080757 0.943 109.064857 0.383 110.060066 2.283 110.09642 14.76 117.057343 0.525 118.065193 3.176 119.073036 2.404 119.085541 1.196 120.075638 0.437 120.080803 88.200996 120.083679 1.92 120.085838 0.735 120.090858 0.628 121.064796 38.493 121.067238 0.662 122.060112 0.492 123.067932 0.858 128.062027 0.302 138.09137 52.465 138.097672 0.304 139.075729 0.77 149.714355 0.643 156.102127 0.622 173.523254 0.99 173.53006 0.793 240.917023 1.788 258.927216 2.129 270.928619 0.799 298.923401 0.859 396.013458 1.941 414.023712 1.869 END IONS BEGIN IONS TITLE=CCMSLIB00010141030 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141030 SCANS=11306 55.017776 1.634 55.054115 2.014 67.041473 1.549 67.054138 1.128 70.064941 0.876 72.044327 0.917 79.054192 1.291 80.049309 1.704 81.069901 1.489 82.064957 12.433 91.054108 2.521 93.069756 1.532 95.048927 6.903 96.080711 1.347 97.028488 0.904 100.075523 100.0 100.082291 1.774 100.08696 1.143 110.059937 1.753 110.096291 12.668 119.085411 0.92 120.080704 47.562 120.090858 0.975 121.064674 29.41 138.091293 49.195999 139.075729 1.195 149.714355 0.998 156.102127 0.966 173.523254 1.536 173.53006 1.23 240.917023 2.774 258.927216 3.304 270.928619 1.24 298.923401 1.333 396.013458 3.012 414.023712 2.901 END IONS BEGIN IONS TITLE=CCMSLIB00010141031 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141031 SCANS=11307 55.017776 2.149 55.054115 2.648 67.041473 2.037 67.054138 1.483 70.064941 1.152 72.044327 1.205 79.054192 1.697 80.049309 2.241 81.069901 1.957 82.064964 16.349001 91.054108 3.315 93.069756 2.015 95.048943 9.077 96.080711 1.771 97.028488 1.189 100.075546 100.0 100.082115 1.579 110.059937 2.305 110.096298 16.658001 119.085411 1.21 120.080727 34.844002 120.090858 1.282 121.064705 37.824001 138.091339 21.063999 173.53006 1.618 240.917023 3.648 258.927521 4.345 270.928619 1.63 END IONS BEGIN IONS TITLE=CCMSLIB00010141032 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141032 SCANS=11308 82.064919 1.434 95.048889 6.449 100.075478 100.0 100.082352 1.774 100.08696 1.143 110.09626 2.019 120.080658 47.562 121.064636 29.41 138.091248 46.092999 139.075729 1.195 156.102127 0.966 258.926239 1.1 298.923401 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010141033 PEPMASS=414.021 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=MCE-DRUG NAME=Halofuginone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1 INCHIAUX=LVASCWIMLIKXLA-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141033 SCANS=11309 95.04895 4.95 100.075562 100.0 100.082375 1.611 120.080734 50.361 121.064705 16.903 138.091324 62.988998 149.714355 1.278 173.523254 1.966 396.013458 3.856 414.023712 3.714 END IONS BEGIN IONS TITLE=CCMSLIB00010141034 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141034 SCANS=11310 41.03867 1.074 42.03392 1.235 43.017895 0.186 43.041763 0.112 44.0495 1.484 46.065144 4.535 50.015175 0.376 51.022987 9.308 52.030811 0.256 53.038631 1.066 55.017944 0.119 55.054268 0.976 56.049526 6.967 57.033546 0.097 57.057289 0.161 58.065132 0.838 62.015121 0.251 63.02293 1.44 65.038582 13.103 65.040611 0.097 67.041672 0.12 67.054207 12.939 68.04953 0.102 69.06987 0.286 70.065079 1.192 71.072929 7.412 72.080673 1.189 77.038582 6.083 78.04641 0.528 79.041664 0.136 79.054131 0.677 81.057266 0.115 81.069862 0.185 82.065071 0.979 84.080742 0.324 91.050911 0.135 91.054222 29.298 91.056915 0.387 93.05732 0.195 93.069847 18.399 93.072571 0.209 94.065132 0.828 95.049141 12.058 95.072952 0.158 95.08548 3.768 96.080711 0.396 97.088455 0.332 105.044762 1.653 107.072914 0.118 108.080795 0.862 109.088608 0.405 110.09639 0.287 112.112068 1.648 118.065109 0.098 122.096466 0.56 123.104248 0.383 136.112259 0.108 138.102966 0.271 138.117828 0.17 138.121429 0.499 138.127731 100.0 138.130249 0.514 138.134018 0.783 138.137115 0.525 138.146851 0.236 138.15303 0.342 149.711929 0.141 149.715591 0.283 149.718262 0.214 156.130844 0.161 156.138367 22.924 156.145966 0.106 290.09967 0.322 290.175415 46.219002 290.234314 0.228 290.251709 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00010141035 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141035 SCANS=11311 44.049412 2.738 46.065071 9.259 58.065067 0.894 67.054024 4.746 70.064903 0.914 71.072769 3.071 72.080414 1.075 77.038376 1.063 79.05394 0.761 82.064919 1.007 84.080688 0.697 91.054085 7.794 93.069733 28.597 95.048943 3.194 95.085373 5.727 96.080643 0.857 97.088417 0.718 109.088585 0.463 110.096367 0.621 112.112015 1.835 138.102966 0.587 138.127686 94.875999 138.137115 1.136 138.146851 0.511 138.15303 0.741 156.138336 23.823 290.09967 0.698 290.175415 100.0 290.234314 0.493 290.251709 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010141036 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141036 SCANS=11312 44.049355 4.514 46.065014 15.261 58.065067 1.474 67.053993 7.822 70.064903 1.506 71.072716 5.062 72.080414 1.772 77.038376 1.752 79.05394 1.254 82.064919 1.66 84.080688 1.15 91.054047 12.847 93.069679 47.137001 95.04892 5.265 95.08532 9.44 96.080643 1.413 97.088417 1.183 109.088585 0.763 110.096367 1.024 112.111946 3.025 138.127701 100.0 138.137085 1.873 156.138367 39.268002 290.176819 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010141037 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141037 SCANS=11313 138.127365 13.809 156.137787 0.789 290.09967 0.698 290.175385 100.0 290.234314 0.493 290.251709 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010141038 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141038 SCANS=11314 44.049576 1.025 46.065163 6.267 67.054153 0.888 71.07299 0.739 91.054199 2.229 93.069839 16.719 95.049049 0.658 95.08551 2.255 112.112267 0.497 138.102966 0.619 138.127731 100.0 138.137177 0.501 138.146851 0.539 138.15303 0.781 156.138336 18.309999 290.175659 12.396 END IONS BEGIN IONS TITLE=CCMSLIB00010141039 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141039 SCANS=11315 44.049362 4.514 46.06501 15.261 58.065067 1.474 67.053986 7.822 70.064903 1.506 71.072701 5.062 72.080414 1.772 77.038376 1.752 79.05394 1.254 82.064919 1.66 84.080688 1.15 91.054024 12.847 93.069672 47.137001 95.048935 5.265 95.08532 9.44 96.080643 1.413 97.088417 1.183 109.088585 0.763 110.096367 1.024 112.111946 3.025 138.127701 100.0 138.137085 1.873 156.138351 39.268002 290.176819 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010141040 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141040 SCANS=11316 138.12735 13.809 156.137787 0.789 290.09967 0.698 290.175354 100.0 290.234314 0.493 290.251709 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010141041 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=MCE-DRUG NAME=Methylhomatropine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16? INCHIAUX=WKWOJBUWWZTUQV-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141041 SCANS=11317 44.049576 1.025 46.065197 6.267 67.054153 0.888 71.07299 0.739 91.054184 2.229 93.069878 16.719 95.049049 0.658 95.085541 2.255 112.112267 0.497 138.102966 0.619 138.127747 100.0 138.146851 0.539 138.15303 0.781 156.138336 18.309999 290.175507 12.396 END IONS BEGIN IONS TITLE=CCMSLIB00010141042 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norethisterone enanthate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 INCHIAUX=APTGJECXMIKIET-WOSSHHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141042 SCANS=11318 85.100945 100.0 91.054054 92.308998 109.064888 88.195 113.096123 62.535 119.085381 61.389999 145.101242 49.516998 149.718445 83.422997 173.52504 75.345001 281.190979 92.276001 411.291229 86.532997 END IONS BEGIN IONS TITLE=CCMSLIB00010141043 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norethisterone enanthate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 INCHIAUX=APTGJECXMIKIET-WOSSHHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141043 SCANS=11319 91.054054 100.0 109.064812 95.542 149.718445 90.373001 END IONS BEGIN IONS TITLE=CCMSLIB00010141044 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norethisterone enanthate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 INCHIAUX=APTGJECXMIKIET-WOSSHHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141044 SCANS=11320 85.100945 100.0 109.064987 64.859001 113.096039 62.535 119.085381 61.389999 145.101242 49.516998 173.524948 75.345001 281.19101 75.553001 END IONS BEGIN IONS TITLE=CCMSLIB00010141045 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Norethisterone enanthate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 INCHIAUX=APTGJECXMIKIET-WOSSHHRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141045 SCANS=11321 113.096214 63.98 173.525131 79.559998 281.190979 100.0 411.291229 93.777 END IONS BEGIN IONS TITLE=CCMSLIB00010141055 PEPMASS=148.06 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=MCE-DRUG NAME=N-methyl-D-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141055 SCANS=11331 41.02607 0.17 42.03381 63.348 42.035877 1.808 42.038006 0.628 42.041721 0.082 43.017815 0.497 43.041683 0.55 44.049465 0.828 44.979305 0.427 45.98711 0.412 46.975189 0.084 46.994926 1.508 47.982872 0.075 48.002747 0.105 48.990719 0.302 56.049507 1.656 57.057297 1.18 57.934757 2.084 58.065083 1.42 58.932602 0.635 59.930195 0.455 59.940552 0.049 60.044323 7.181 60.049767 0.147 60.93055 0.09 61.010517 0.911 61.028191 0.158 61.927734 0.459 62.018318 2.699 62.989758 1.981 63.006329 0.176 63.02179 0.08 64.014114 0.583 64.985611 0.121 70.028557 0.669 73.956032 0.103 74.927437 0.189 74.9375 0.63 75.935318 0.648 75.945343 0.098 78.013191 1.668 79.021011 1.374 80.009331 0.086 81.016876 0.172 84.044273 12.179 84.046715 0.126 84.049919 0.277 84.053238 0.174 88.039078 100.0 88.045052 1.418 88.048882 1.744 88.051559 0.923 88.055435 0.414 88.059105 0.222 88.062393 0.116 90.914642 0.261 91.912575 0.171 92.947952 0.116 93.945999 0.279 93.955696 0.092 102.046066 0.105 102.054802 33.113998 102.05806 0.083 102.062248 0.535 102.066811 0.431 102.070557 0.281 102.075294 0.14 102.904716 0.072 102.914665 0.043 108.925171 0.184 109.923164 0.083 118.909561 0.06 119.907387 0.229 119.917427 0.087 121.903259 0.085 122.93058 0.111 124.991432 0.579 125.490509 0.354 126.488251 0.284 130.049667 0.397 133.996796 0.226 136.920135 0.442 137.917862 0.315 137.928146 0.278 138.93605 0.197 141.921219 0.048 142.928787 0.066 148.06041 7.14 148.07164 0.09 149.699066 0.042 149.705292 0.073 149.711731 0.119 149.717133 0.131 149.719467 0.123 149.725342 0.098 149.732025 0.057 151.943741 0.2 152.941162 0.142 152.951447 0.35 153.959335 1.217 155.928619 0.176 155.954727 0.229 156.946548 0.094 156.954926 0.06 156.95816 0.044 157.952209 0.45 END IONS BEGIN IONS TITLE=CCMSLIB00010141056 PEPMASS=148.06 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=MCE-DRUG NAME=N-methyl-D-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141056 SCANS=11332 41.026047 0.077 42.033787 63.348 42.035877 1.808 42.038006 0.628 42.041721 0.082 43.017788 0.497 43.04163 0.486 44.049458 0.828 44.979305 0.427 45.98711 0.412 46.975189 0.084 46.994926 1.508 47.982872 0.075 48.002747 0.105 48.990719 0.302 56.049419 0.46 57.057198 0.655 57.934689 2.084 58.064991 1.291 58.932556 0.635 59.930157 0.455 60.044258 7.181 60.049767 0.147 60.930569 0.09 61.010517 0.911 61.028191 0.158 61.927647 0.321 62.018318 2.699 62.989758 1.981 63.006329 0.176 63.02179 0.08 64.014114 0.583 64.985611 0.121 70.028557 0.669 73.956032 0.103 74.927437 0.189 74.937424 0.287 75.935226 0.452 75.945328 0.084 78.013191 1.668 79.021011 1.374 80.009331 0.086 81.016876 0.172 84.044205 12.179 84.049919 0.277 84.053238 0.174 88.039078 100.0 88.045052 1.418 88.048882 1.744 88.051559 0.923 88.055435 0.414 88.059105 0.222 88.062393 0.116 90.914543 0.127 91.912598 0.117 92.947876 0.116 93.946007 0.279 93.955696 0.092 102.046066 0.105 102.054771 33.113998 102.062248 0.535 102.066811 0.431 102.070557 0.281 102.075294 0.14 108.925064 0.144 109.923218 0.083 119.907372 0.137 122.93058 0.111 124.991432 0.579 125.490509 0.354 126.488251 0.284 130.049667 0.397 133.996796 0.226 136.92012 0.442 137.917847 0.315 137.928467 0.208 138.936127 0.197 148.06041 7.14 148.07164 0.09 149.711349 0.119 151.943741 0.2 152.941162 0.142 152.951447 0.35 153.959335 1.217 155.928619 0.176 155.954727 0.229 156.946548 0.094 157.952057 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010141057 PEPMASS=148.06 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=MCE-DRUG NAME=N-methyl-D-aspartic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141057 SCANS=11333 41.026047 0.121 42.033787 100.0 42.035877 2.854 42.036919 2.172 42.038006 0.992 42.039207 0.426 42.041721 0.129 43.017792 0.784 43.04163 0.767 44.049458 1.307 44.979305 0.673 45.987129 0.651 46.975189 0.133 46.994942 2.381 47.982872 0.118 48.002743 0.147 48.990719 0.477 56.049419 0.726 57.057198 1.035 57.934696 3.29 58.065002 2.038 58.932556 1.002 59.930157 0.719 60.044273 11.336 60.047985 0.177 60.049767 0.233 60.930569 0.143 61.010532 1.127 61.028126 0.154 61.927647 0.506 62.018368 1.805 62.989777 3.127 63.006363 0.233 64.014145 0.432 64.985611 0.192 70.028572 1.055 73.956032 0.162 74.927437 0.299 74.937424 0.453 75.935226 0.713 75.945328 0.132 78.013252 0.645 84.044258 3.535 88.039154 15.4 88.044914 0.159 90.914543 0.201 91.912598 0.185 92.947876 0.183 93.946007 0.441 93.955696 0.146 102.054848 0.944 108.925278 0.212 109.923218 0.131 119.907509 0.198 137.917847 0.162 137.928726 0.133 138.935898 0.312 153.959274 0.196 156.946548 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010141058 PEPMASS=148.06 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=MCE-DRUG NAME=N-methyl-D-aspartic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141058 SCANS=11334 42.033779 33.783001 42.03587 1.2 42.03688 0.722 42.038002 0.358 43.017773 0.202 45.987091 0.382 46.994915 0.748 48.002747 0.125 48.990723 0.168 57.934643 0.32 58.064968 0.898 60.044243 4.642 61.010521 1.088 61.028263 0.175 62.018311 3.225 62.989738 1.403 63.006298 0.211 64.014114 0.697 70.028496 0.287 78.013199 1.717 79.021057 0.351 84.044212 14.553 84.049911 0.331 84.053215 0.208 88.039078 100.0 88.044991 1.48 88.048897 1.569 88.051575 1.006 88.055298 0.351 88.059196 0.256 102.054794 21.728001 102.062111 0.391 102.066757 0.241 102.070694 0.214 108.924858 0.172 119.907242 0.164 122.930649 0.132 136.920135 0.528 137.917831 0.376 137.928375 0.249 138.9366 0.119 148.060425 0.905 151.943848 0.182 152.941162 0.17 153.959351 1.454 155.928635 0.21 155.954834 0.274 157.951996 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00010141059 PEPMASS=148.06 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=MCE-DRUG NAME=N-methyl-D-aspartic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141059 SCANS=11335 42.033787 8.218 42.035912 0.265 42.036869 0.177 45.987095 0.141 46.994869 0.26 58.065014 0.237 60.044239 1.332 61.010494 0.527 61.02816 0.158 62.018303 2.422 62.989712 0.488 63.006325 0.092 63.02179 0.08 64.014099 0.463 70.028618 0.09 78.013176 1.668 79.021004 1.374 80.009331 0.086 81.016876 0.172 84.044189 9.142 84.049934 0.202 84.053261 0.148 88.039062 100.0 88.04512 1.418 88.048866 1.744 88.051552 0.923 88.055534 0.414 88.059021 0.222 88.062393 0.116 102.046066 0.105 102.054764 33.113998 102.062332 0.535 102.066833 0.431 102.070473 0.281 102.075294 0.14 122.930511 0.101 124.991432 0.579 125.490509 0.354 126.488251 0.284 130.049667 0.397 133.996796 0.226 136.920074 0.222 137.917862 0.115 137.928452 0.129 148.06041 7.14 148.07164 0.09 149.711349 0.119 151.943649 0.2 152.951447 0.35 153.959335 1.06 155.928589 0.114 155.95459 0.198 157.952118 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010141060 PEPMASS=256.015 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=MCE-DRUG NAME=Irsogladine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1 INCHI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) INCHIAUX=ATCGGEJZONJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141060 SCANS=11336 43.029068 55.187 43.031231 2.205 43.03334 0.575 61.979198 1.033 62.018337 0.602 63.02293 0.843 68.02417 13.848 72.98391 0.21 73.00721 0.2 74.015076 0.629 75.022926 0.764 76.018181 0.228 77.997421 0.325 79.020973 0.461 84.983955 0.643 85.050781 19.139 86.963196 0.434 89.002182 0.211 90.010002 0.364 90.033813 0.937 91.041557 0.23 98.999611 0.51 99.010345 4.522 100.018166 29.665001 100.022026 0.295 108.983963 2.346 118.028755 6.041 119.036644 0.509 126.010506 1.477 126.994499 0.224 135.994904 3.553 136.039169 0.251 137.002701 0.865 149.713974 0.241 149.716385 0.769 154.005432 5.36 164.001083 18.202 171.963028 0.283 171.967133 0.163 171.971664 54.057999 171.980453 0.377 172.966995 0.698 173.522369 0.246 173.524673 0.399 188.998245 13.657 189.982361 1.081 213.993622 10.748 255.951843 0.69 255.966354 0.381 256.015381 100.0 256.077789 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010141061 PEPMASS=256.015 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=MCE-DRUG NAME=Irsogladine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1 INCHI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) INCHIAUX=ATCGGEJZONJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141061 SCANS=11337 43.029064 55.187 43.031231 2.205 43.03334 0.575 62.018337 0.602 68.02417 13.848 79.020973 0.461 85.050781 19.139 154.00531 0.569 164.001007 2.54 171.97168 31.283001 173.523254 0.391 188.99826 6.886 189.982346 1.081 213.993698 7.181 255.951843 0.69 255.966354 0.381 256.015381 100.0 256.077789 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010141062 PEPMASS=256.015 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=MCE-DRUG NAME=Irsogladine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1 INCHI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) INCHIAUX=ATCGGEJZONJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141062 SCANS=11338 43.028973 100.0 43.031181 3.995 43.032211 2.969 43.03334 1.043 62.018192 1.09 68.024086 25.091999 79.020798 0.836 85.050659 13.165 154.00531 1.03 164.001007 4.603 171.97171 56.685001 173.523254 0.709 188.99852 3.524 189.982422 1.959 213.993927 3.349 256.01651 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010141063 PEPMASS=256.015 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=MCE-DRUG NAME=Irsogladine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1 INCHI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) INCHIAUX=ATCGGEJZONJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141063 SCANS=11339 43.028946 2.735 79.02092 0.333 85.050545 2.864 171.97168 0.912 188.998047 0.643 213.993881 0.734 255.951843 0.69 255.966354 0.381 256.015381 100.0 256.077789 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010141064 PEPMASS=256.015 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=MCE-DRUG NAME=Irsogladine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1 INCHI=InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) INCHIAUX=ATCGGEJZONJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141064 SCANS=11340 43.029179 100.0 43.030998 0.76 43.031509 0.816 62.01849 1.206 68.024307 19.200001 79.021263 0.748 85.050865 40.748001 171.971649 45.855 188.998199 14.662 189.982208 1.202 213.993622 15.29 256.01532 21.225 END IONS BEGIN IONS TITLE=CCMSLIB00010141065 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141065 SCANS=11341 41.038651 2.147 44.049522 0.22 46.065166 0.984 50.015156 0.63 51.022976 5.047 58.065094 1.207 62.015106 0.486 63.02293 4.835 65.038559 43.928001 65.040657 0.421 72.080681 0.223 78.013618 0.206 79.054047 0.207 84.959656 0.282 89.03862 0.124 90.046402 0.083 91.04081 0.404 91.043526 0.261 91.050751 0.343 91.054153 100.0 91.056839 1.298 91.060295 0.805 91.064445 0.919 91.067474 0.636 91.071358 0.282 115.054237 0.228 117.069801 0.925 119.085556 2.065 134.096573 0.318 149.715729 0.285 162.127716 0.624 162.973175 0.221 164.143478 10.685 164.1595 0.173 165.069931 0.204 173.520844 0.174 173.524933 0.206 282.221924 41.967999 282.293549 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010141066 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141066 SCANS=11342 44.049522 0.296 46.065166 1.32 58.06509 1.62 65.038521 1.36 72.080681 0.299 78.013618 0.276 79.054047 0.277 84.959671 0.378 91.04081 0.542 91.043526 0.35 91.054115 100.0 91.060272 1.08 91.064445 1.233 91.067474 0.853 91.071358 0.379 117.069809 0.569 119.085564 2.77 134.096573 0.426 162.127762 0.741 162.973175 0.297 164.143585 7.83 164.1595 0.232 173.520844 0.234 173.524826 0.277 282.221924 56.313 282.293549 0.357 END IONS BEGIN IONS TITLE=CCMSLIB00010141067 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141067 SCANS=11343 44.0494 0.296 46.06506 1.028 58.065014 1.62 65.038475 1.36 79.054047 0.277 84.959587 0.378 91.054031 100.0 91.060272 1.08 91.064369 1.233 91.067291 0.853 91.071358 0.379 117.069763 0.564 119.085457 0.689 134.096222 0.426 164.143539 1.519 282.222168 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010141068 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141068 SCANS=11344 91.053856 3.087 119.085052 0.495 162.973175 0.527 164.143127 1.483 173.524826 0.492 282.221863 100.0 282.293549 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010141069 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141069 SCANS=11345 44.049667 0.316 46.06525 1.631 58.065166 1.933 65.038727 0.401 72.080681 0.37 78.013618 0.341 84.959778 0.341 91.04081 0.67 91.043526 0.432 91.054222 100.0 91.064644 0.583 91.067749 0.724 117.069855 0.703 119.085648 3.423 134.097092 0.352 162.127762 0.916 164.143646 9.676 164.1595 0.287 173.520844 0.289 282.222321 9.72 END IONS BEGIN IONS TITLE=CCMSLIB00010141070 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141070 SCANS=11346 44.0494 0.296 46.06506 1.028 58.065002 1.62 65.038445 1.36 79.054047 0.277 84.959587 0.378 91.054031 100.0 91.060051 1.08 91.064369 1.233 91.067291 0.853 91.071358 0.379 117.069763 0.564 119.085457 0.689 134.09613 0.337 164.143539 1.519 282.222168 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010141071 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141071 SCANS=11347 91.053864 3.087 119.085052 0.495 162.973175 0.527 164.143127 1.483 282.221832 100.0 282.293549 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010141072 PEPMASS=282.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ALVERINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141072 SCANS=11348 44.049667 0.316 46.06525 1.631 58.065208 1.933 65.038727 0.401 72.080681 0.37 78.013618 0.341 84.959778 0.341 91.04081 0.67 91.043526 0.432 91.054268 100.0 91.064644 0.583 91.067749 0.724 117.069855 0.703 119.085686 3.423 134.097092 0.352 162.127762 0.916 164.143707 9.676 164.1595 0.287 173.520844 0.289 282.222321 9.72 END IONS BEGIN IONS TITLE=CCMSLIB00010141073 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141073 SCANS=11349 41.267612 0.089 41.77153 0.221 50.015182 0.351 51.022999 0.38 52.030891 0.061 62.015202 0.078 63.022968 0.862 65.038597 0.95 74.015137 0.928 75.02298 0.574 76.030785 0.89 77.038605 0.772 78.046417 1.068 83.060387 0.108 84.068192 0.324 86.015144 0.289 87.02298 1.376 88.030746 0.126 89.038605 0.909 91.054237 0.304 92.049469 0.322 95.049179 0.622 98.015152 1.307 99.022964 0.764 100.030777 0.334 101.038605 0.078 102.046432 1.946 105.044815 0.128 110.015152 0.535 111.022995 0.931 112.030861 0.084 113.038589 0.675 115.054276 4.081 119.06041 1.461 122.01516 0.541 123.022987 0.326 124.030838 0.288 125.038635 0.508 125.107208 0.176 126.04644 3.704 127.054199 0.205 128.062073 6.048 128.064392 0.067 134.015152 0.117 135.02301 0.196 136.030823 0.09 137.038666 0.544 138.046478 0.12 139.054321 2.782 141.069946 3.715 143.049286 0.082 145.064789 0.225 147.055313 1.387 149.038696 0.488 149.702408 0.098 149.708664 0.16 149.715607 0.286 149.717926 0.098 149.721954 0.175 149.727859 0.128 149.733734 0.058 150.043961 0.1 150.046509 8.578 150.049438 0.159 151.054337 3.476 152.050461 0.06 152.05484 0.261 152.062073 40.907001 152.064774 0.623 152.069092 0.278 152.071548 0.158 155.060547 0.077 161.038681 0.816 162.046524 1.623 163.054367 0.111 164.06221 1.5 165.061783 0.24 165.070007 40.823002 165.077606 0.273 165.080734 0.092 166.077866 11.598 167.052292 0.257 167.059311 0.23 167.072281 0.174 167.077271 0.715 167.085617 100.0 167.094025 0.606 167.096436 0.345 167.101273 0.074 167.112442 0.216 167.118774 0.286 167.12854 0.126 168.088837 0.089 169.064926 1.602 173.52182 0.123 173.523865 0.219 173.52623 0.223 173.531693 0.133 175.086746 1.756 259.155731 1.182 427.251587 1.052 END IONS BEGIN IONS TITLE=CCMSLIB00010141074 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141074 SCANS=11350 125.107162 0.455 147.055237 0.642 152.061951 10.294 165.069962 11.565 166.077805 4.145 167.052292 0.662 167.059311 0.594 167.085678 100.0 167.112442 0.555 167.118774 0.737 167.12854 0.324 169.064606 0.463 173.526657 0.575 173.531693 0.342 175.086807 1.265 259.155975 3.047 427.251587 2.711 END IONS BEGIN IONS TITLE=CCMSLIB00010141075 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141075 SCANS=11351 147.055237 0.776 152.061951 12.442 165.069946 13.978 166.077805 5.01 167.05217 0.702 167.085602 100.0 167.118683 0.697 169.064606 0.559 173.527512 0.587 173.531326 0.414 175.086884 0.88 END IONS BEGIN IONS TITLE=CCMSLIB00010141076 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141076 SCANS=11352 125.107162 0.455 165.070343 0.517 167.052368 0.662 167.059265 0.594 167.085739 100.0 167.112503 0.555 167.118759 0.737 167.12854 0.324 173.52594 0.575 175.086777 1.265 259.155914 1.416 END IONS BEGIN IONS TITLE=CCMSLIB00010141077 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141077 SCANS=11353 167.052322 0.689 167.059402 0.407 167.085678 100.0 167.112335 0.471 167.118912 0.699 173.532059 0.423 175.086746 0.644 259.156006 3.923 427.251587 3.49 END IONS BEGIN IONS TITLE=CCMSLIB00010141078 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141078 SCANS=11354 147.055237 0.776 152.061951 12.442 165.069931 13.978 166.077805 5.01 167.05217 0.702 167.085587 100.0 167.118683 0.697 169.064606 0.559 173.527512 0.587 175.086884 0.88 END IONS BEGIN IONS TITLE=CCMSLIB00010141079 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141079 SCANS=11355 125.107162 0.455 165.070343 0.517 167.052368 0.662 167.059265 0.594 167.085739 100.0 167.112503 0.555 167.118759 0.737 167.12854 0.324 173.525177 0.51 175.086777 1.265 259.155914 1.416 END IONS BEGIN IONS TITLE=CCMSLIB00010141080 PEPMASS=427.249 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=MCE-DRUG NAME=oxatomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141080 SCANS=11356 167.052322 0.689 167.059402 0.407 167.085678 100.0 167.112335 0.471 167.118912 0.699 175.086746 0.644 259.156006 3.923 427.251587 3.49 END IONS BEGIN IONS TITLE=CCMSLIB00010141081 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141081 SCANS=11357 40.907017 0.16 40.909184 0.115 41.038651 0.537 42.033894 0.977 44.049461 0.554 48.983978 0.074 49.004257 0.255 50.015144 0.338 51.022953 6.982 52.018208 0.296 52.030785 1.697 53.002213 0.071 53.038605 0.639 54.033852 0.218 55.017876 0.043 55.054222 3.671 56.049496 0.08 57.057346 0.047 61.979198 0.178 62.015114 0.08 63.022892 0.193 64.018112 0.037 64.030762 0.059 65.02597 0.065 65.038567 0.227 66.033859 0.04 66.046364 0.161 67.041679 0.042 67.054138 0.08 68.049431 0.109 69.069847 0.281 70.065033 1.913 72.983887 0.268 75.022919 0.124 76.018158 0.042 76.030724 0.126 77.038536 9.068 78.033791 0.741 78.046356 3.723 78.048431 0.079 79.041603 1.044 79.054214 0.125 80.049446 0.193 81.033478 0.058 82.065117 0.103 83.072929 0.082 87.994858 0.037 88.030701 0.135 89.038528 0.21 90.033791 0.23 90.046349 0.105 91.041626 0.081 92.049423 0.037 93.057266 0.128 95.04911 7.541 95.051895 0.159 96.04435 1.041 96.080627 0.176 96.983971 0.077 98.096352 9.835 98.100067 0.079 98.999603 0.302 99.994797 0.176 100.007378 0.05 101.002701 0.049 102.033806 0.069 103.041679 0.041 104.045235 0.075 104.049423 19.820999 104.05275 0.398 104.054749 0.062 105.033485 1.532 105.044701 1.055 105.057266 7.153 105.060478 0.116 106.028793 0.046 106.041306 0.241 107.036522 0.069 108.044388 0.042 112.007378 0.085 113.015251 2.64 114.01046 0.162 114.03376 0.095 115.041595 0.105 116.025658 0.057 117.05732 0.207 120.044296 0.092 122.999573 7.178 124.111961 0.208 125.002602 0.055 125.015327 0.137 126.010483 0.145 126.99453 0.058 128.026169 0.118 130.039932 0.08 132.044373 7.989 132.050186 0.048 133.046173 0.16 133.05217 28.341 133.054214 0.449 133.057007 0.41 133.059769 0.082 138.010483 0.053 139.018433 0.079 140.026169 5.282 141.010208 0.319 141.138565 0.04 149.704468 0.053 149.713776 0.087 149.716644 0.202 149.727203 0.056 150.010559 0.325 150.055161 0.102 150.994553 1.878 151.018372 0.552 152.026245 0.062 154.005463 0.951 154.122498 0.167 156.138245 0.953 160.039246 0.043 161.047165 0.037 167.013336 0.232 168.021179 1.825 169.005356 0.099 170.000412 0.119 173.164932 0.716 173.518524 0.098 173.52066 0.102 173.5233 0.125 173.530701 0.096 178.9897 0.068 195.031891 0.063 195.973495 0.266 195.982239 0.144 195.993393 0.039 195.999344 0.134 196.002274 0.239 196.005341 0.797 196.007553 0.319 196.016052 100.0 196.024445 0.582 196.026672 0.538 196.029739 0.214 196.032837 0.126 196.035583 0.109 196.049835 0.268 196.053757 0.037 196.05835 0.297 196.070251 0.087 197.018845 0.038 279.089783 3.009 368.173767 7.776 END IONS BEGIN IONS TITLE=CCMSLIB00010141082 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141082 SCANS=11358 40.907017 0.403 40.909184 0.291 44.049389 1.4 49.004993 0.244 55.054047 1.336 70.064873 2.284 96.080528 0.444 98.096275 15.018 104.049255 0.647 122.999283 0.277 124.111908 0.526 132.044296 0.943 133.052032 1.973 140.025909 0.581 150.994202 0.248 154.122498 0.421 156.138245 2.407 168.020935 0.481 173.165009 0.745 173.518524 0.248 173.52066 0.256 173.530701 0.241 195.973495 0.672 195.982239 0.364 196.016129 100.0 196.049835 0.677 196.05835 0.75 196.070251 0.22 279.090057 2.927 368.173767 19.639 END IONS BEGIN IONS TITLE=CCMSLIB00010141083 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141083 SCANS=11359 44.049332 1.4 49.004993 0.244 55.054016 1.336 70.064835 2.284 96.080482 0.444 98.09613 11.26 104.049255 0.647 122.999283 0.277 124.111862 0.321 132.044296 0.943 133.052032 1.973 140.025909 0.581 150.994202 0.248 168.020935 0.481 173.164856 0.338 173.518524 0.248 195.973526 0.672 195.982224 0.343 196.016129 100.0 196.049835 0.677 196.05838 0.75 196.07019 0.22 279.090271 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010141084 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141084 SCANS=11360 40.907017 2.051 40.909184 1.48 98.096375 11.021 154.122269 1.503 156.138245 12.259 173.165237 2.047 173.530701 1.23 196.01622 62.938 279.089722 2.143 368.173767 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141085 PEPMASS=368.174 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=MCE-DRUG NAME=Prucalopride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141085 SCANS=11361 44.049511 0.708 55.05418 0.341 70.064995 0.835 96.080597 0.31 98.096367 15.753 124.111938 0.552 154.122665 0.442 156.138245 1.209 173.164963 0.782 173.52066 0.269 195.97345 0.682 195.982254 0.382 196.016129 100.0 196.049835 0.687 196.058319 0.734 196.070328 0.225 279.090088 3.07 368.173096 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010141086 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141086 SCANS=11362 42.033901 0.416 43.017902 0.35 44.979397 1.639 45.033569 3.617 46.065147 48.909 46.067253 0.587 51.022949 2.758 57.98719 0.82 58.994999 0.565 59.990231 0.433 63.022911 2.058 63.985165 2.14 64.030724 0.764 65.038567 18.896999 66.046387 1.697 67.041641 0.753 68.979309 4.071 69.987175 0.405 70.99498 1.924 71.049065 6.128 73.064827 0.862 77.038536 1.144 78.033813 0.961 78.046364 0.397 79.041618 1.616 79.054184 1.1 79.980072 1.729 80.049477 2.034 81.987106 1.384 82.994942 0.871 84.002785 2.511 84.974197 0.564 86.005928 0.789 90.033813 0.92 90.091019 0.794 91.041618 3.708 91.054169 3.196 92.049461 12.073 93.057274 4.974 94.06514 0.35 94.994949 2.152 95.049103 1.31 96.002777 1.063 96.044357 1.045 97.010628 0.927 102.967072 2.186 103.041618 0.348 103.054153 0.538 104.049431 10.547 105.057236 0.322 106.065048 3.785 106.994987 0.918 107.990211 0.374 108.002785 3.701 109.010635 9.625 109.052246 0.398 110.005875 2.378 110.018463 5.482 110.060043 1.62 110.989868 0.387 111.01384 1.091 112.951431 1.226 113.959267 1.917 114.000893 0.314 114.966858 0.975 115.974892 1.912 116.98278 0.332 117.057236 1.249 118.065132 2.058 119.072906 0.654 120.080803 0.478 121.010605 0.426 122.005836 1.172 123.013779 3.154 124.021553 3.297 125.005608 0.298 125.029312 0.349 126.037201 0.914 127.02124 0.337 128.049347 0.344 129.057343 0.749 129.978027 0.723 130.06517 2.475 130.962006 1.022 134.005905 2.687 134.018463 0.484 135.013702 21.129 135.02626 1.596 136.015366 0.616 136.018417 0.347 136.021545 92.752998 136.024033 1.132 136.027069 1.103 136.029373 0.315 137.029373 41.933998 137.031891 0.359 138.037231 0.742 140.970154 2.217 141.954376 0.319 141.977966 0.772 142.96196 0.388 143.969788 0.433 148.021576 0.79 149.029404 0.739 149.715836 1.803 149.717911 0.736 150.001007 0.947 150.037186 1.609 151.008606 1.791 151.032288 1.36 151.045166 1.645 152.016495 5.073 152.05307 0.868 162.037277 13.768 163.04509 39.311001 164.052963 2.98 165.060776 0.448 167.118073 0.967 172.97287 0.327 173.521881 0.944 173.525208 1.146 173.528381 0.901 178.929077 0.463 180.047913 2.163 187.983734 0.66 189.9991 0.379 193.940186 0.51 194.063507 1.021 195.07132 15.368 197.967834 1.053 210.058502 6.372 214.994568 8.228 216.997696 0.585 217.00563 0.485 217.010208 100.0 217.022339 0.671 220.950928 1.807 221.935104 4.161 222.9431 0.932 223.950745 1.424 231.024872 0.611 232.950912 0.301 239.120392 0.644 243.025528 0.911 249.929947 1.732 258.025299 10.755 275.05188 7.293 276.03476 0.55 278.956635 13.642 280.972168 17.377001 294.987854 0.696 306.987579 8.879 339.012482 0.953 384.071136 5.719 END IONS BEGIN IONS TITLE=CCMSLIB00010141087 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141087 SCANS=11363 45.033569 7.394 46.065147 100.0 46.067253 1.201 63.985203 1.513 68.979309 1.424 71.049065 12.53 73.064827 1.762 79.041595 1.912 79.980019 1.363 80.049599 2.36 90.091019 1.623 93.057327 2.915 104.049484 5.101 106.064842 1.63 109.010597 2.617 110.018532 5.86 111.01384 2.23 114.966301 1.557 115.974892 2.754 123.013855 4.651 124.021561 6.741 126.03727 1.868 130.065216 1.572 134.005951 4.312 135.013748 31.087999 136.021606 86.968002 137.029388 85.738998 140.970123 1.533 141.97789 1.422 149.716476 2.273 150.001099 1.937 150.037186 3.29 151.00853 3.572 151.031998 2.498 151.045166 3.364 152.016479 10.373 152.05307 1.774 162.037323 11.09 163.04509 35.120998 164.053009 3.055 167.118073 1.977 173.521545 1.845 173.525558 2.343 173.528381 1.841 180.047943 2.803 194.063522 2.088 195.07132 31.422001 210.058502 13.028 214.994583 11.583 217.010162 70.162003 220.950745 3.644 221.935089 6.728 222.943481 1.572 231.024872 1.249 239.120392 1.317 243.025528 1.862 249.929932 1.573 258.025299 21.99 275.05188 14.912 276.03476 1.125 278.956635 27.892 280.972076 35.528 294.987854 1.422 306.987579 18.153999 339.012482 1.948 384.071136 11.692 END IONS BEGIN IONS TITLE=CCMSLIB00010141088 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141088 SCANS=11364 45.033569 8.502 46.065193 55.986 63.985203 1.74 68.979309 1.638 71.04911 8.677 73.06488 2.027 79.041595 2.198 79.980019 1.567 80.049599 2.714 93.057327 3.351 104.049484 5.866 106.064842 1.874 109.010597 3.009 110.018532 6.738 111.01384 2.564 114.966301 1.79 115.974892 3.167 123.013855 5.348 124.021561 7.751 126.03727 2.148 130.065216 1.808 134.005951 4.958 135.013748 35.745998 136.021622 100.0 137.029388 98.586998 140.970123 1.762 141.97789 1.635 149.716476 2.614 150.001099 2.227 150.037186 3.783 151.00853 4.108 151.031998 2.872 151.045166 3.868 152.016479 11.927 152.053223 2.04 162.037323 12.752 163.045135 35.962002 164.05304 3.513 167.118073 2.273 173.521545 2.122 180.047943 3.223 195.071457 4.04 214.994446 13.319 217.010223 30.573999 220.950745 4.19 221.935089 7.737 222.943481 1.807 249.929932 1.809 278.956635 3.94 END IONS BEGIN IONS TITLE=CCMSLIB00010141089 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141089 SCANS=11365 46.06514 100.0 71.049057 9.355 73.064758 1.463 135.013824 1.474 136.021637 8.837 137.029419 12.485 151.045166 2.295 152.052902 1.792 162.037445 3.322 163.045135 39.050999 164.052963 3.296 173.528381 2.048 194.063522 2.321 195.071381 34.938999 210.058701 14.486 214.994858 10.233 217.010269 78.014999 243.025665 2.07 258.025665 17.291 275.052124 6.103 278.956787 31.013 280.972412 34.515999 294.987854 1.582 306.988007 11.927 END IONS BEGIN IONS TITLE=CCMSLIB00010141090 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141090 SCANS=11366 46.065132 100.0 46.067253 1.201 71.049049 12.53 90.091019 1.623 136.021362 1.467 137.029831 1.615 162.036987 1.275 163.044846 12.548 173.525558 2.343 195.071106 12.679 210.058044 5.39 214.994156 2.399 217.009903 32.599998 231.024872 1.249 239.120392 1.317 243.025375 1.822 258.025055 21.99 275.051788 14.912 276.03476 1.125 278.955994 7.107 280.971771 35.528 306.987305 18.153999 339.012482 1.948 384.071136 11.692 END IONS BEGIN IONS TITLE=CCMSLIB00010141091 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141091 SCANS=11367 45.033569 8.502 46.065201 55.986 63.985203 1.74 68.979309 1.638 71.04911 8.677 73.06488 2.027 79.041595 2.198 79.980019 1.567 80.049599 2.714 93.057327 3.351 104.049484 5.866 106.064842 1.874 109.010597 3.009 110.018532 6.738 111.01384 2.564 114.966301 1.79 115.974892 3.167 123.013855 5.348 124.021561 7.751 126.03727 2.148 130.065216 1.808 134.005951 4.958 135.013748 35.745998 136.021622 100.0 137.029388 98.586998 140.970123 1.762 141.97789 1.635 150.001099 2.227 150.037186 3.783 151.00853 4.108 151.031998 2.872 151.045166 3.868 152.016479 11.927 152.053223 2.04 162.037323 12.752 163.045135 35.962002 164.05304 3.513 167.118073 2.273 173.521545 2.122 180.047943 3.223 195.071457 4.04 214.994446 13.319 217.010223 30.573999 220.950745 4.19 221.935089 7.737 222.943481 1.807 249.929932 1.809 278.956635 3.94 END IONS BEGIN IONS TITLE=CCMSLIB00010141092 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141092 SCANS=11368 46.065144 100.0 71.049057 9.355 73.064758 1.463 135.013824 1.474 136.021637 8.837 137.029419 12.485 151.045166 2.295 152.052902 1.792 162.037445 3.322 163.045135 39.050999 164.052963 3.296 173.528381 2.048 194.063522 2.321 195.071381 34.938999 210.058701 14.486 214.994858 10.233 217.010254 78.014999 243.025665 2.07 258.025665 17.291 275.052124 6.103 278.956787 31.013 280.972412 34.515999 294.987854 1.582 306.988007 11.927 END IONS BEGIN IONS TITLE=CCMSLIB00010141093 PEPMASS=384.072 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=MCE-DRUG NAME=Brinzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 INCHIAUX=HCRKCZRJWPKOAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141093 SCANS=11369 46.065136 100.0 46.067253 1.201 71.049049 12.53 90.091019 1.623 136.021362 1.467 137.029831 1.615 162.036987 1.275 163.044846 12.548 173.525558 2.343 195.071106 12.679 210.058044 5.39 214.994156 2.399 217.009903 32.599998 231.024872 1.249 239.120392 1.317 243.025375 1.822 258.025055 21.99 275.051788 14.912 276.03476 1.125 278.955994 7.107 280.971771 35.528 306.987305 18.153999 339.012482 1.948 384.071136 11.692 END IONS BEGIN IONS TITLE=CCMSLIB00010141094 PEPMASS=389.207 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=MCE-DRUG NAME=trimethobenzamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141094 SCANS=11370 42.033852 1.224 44.049469 3.983 45.057346 0.323 51.022949 0.251 53.038597 2.244 56.049419 0.881 57.057266 1.058 65.038551 0.218 66.046341 0.416 67.054169 0.2 70.06498 3.664 72.075493 0.456 72.08062 100.0 72.083084 0.139 72.085098 1.234 72.08783 1.701 72.089928 0.907 72.09272 0.43 77.038528 0.797 78.046318 0.157 79.017769 0.089 79.054184 0.741 81.03344 1.358 81.069832 0.308 91.054207 0.117 92.02562 0.291 93.069801 0.121 94.004875 0.098 94.04126 0.215 95.049095 0.986 96.056931 0.636 105.044678 0.15 107.012688 0.459 108.020546 0.141 108.056938 0.154 109.028313 0.45 109.064751 0.318 113.059662 0.085 121.02832 0.45 121.064835 0.185 122.036163 0.707 124.051842 0.585 133.064804 0.467 134.036118 0.123 137.023285 0.584 139.07518 0.653 149.70253 0.088 149.705795 0.121 149.71611 0.301 149.721848 0.131 149.729538 0.086 151.038956 0.425 152.046768 1.167 166.122742 12.676 167.070267 0.95 173.520172 0.24 173.523132 0.291 173.526199 0.183 173.528687 0.209 178.12294 0.993 185.081268 0.25 195.065338 9.373 389.20755 4.639 END IONS BEGIN IONS TITLE=CCMSLIB00010141095 PEPMASS=389.207 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=MCE-DRUG NAME=trimethobenzamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141095 SCANS=11371 42.033825 1.224 44.049423 3.983 56.049397 0.881 57.05724 1.058 70.064941 3.664 72.075493 0.456 72.080605 100.0 72.085098 1.234 72.08783 1.701 72.089928 0.907 72.09272 0.43 124.051933 0.189 133.064804 0.467 139.074936 0.343 152.046875 0.508 166.122772 12.676 173.520172 0.24 173.523727 0.291 173.528687 0.209 178.12294 0.993 185.081436 0.25 195.065491 5.922 389.20755 4.639 END IONS BEGIN IONS TITLE=CCMSLIB00010141096 PEPMASS=389.207 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=MCE-DRUG NAME=trimethobenzamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141096 SCANS=11372 42.033802 1.424 44.049423 4.638 56.04937 1.025 57.057224 1.232 70.064941 4.266 72.080574 100.0 72.085266 1.312 72.087822 1.842 72.089905 0.94 72.092613 0.452 124.051933 0.22 133.064804 0.544 139.074936 0.4 152.046875 0.591 166.122559 0.461 173.523727 0.338 185.081436 0.291 195.065536 3.275 END IONS BEGIN IONS TITLE=CCMSLIB00010141097 PEPMASS=389.207 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=MCE-DRUG NAME=trimethobenzamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141097 SCANS=11373 42.033909 0.319 44.049423 0.581 56.049511 0.197 57.057339 0.183 70.064919 0.646 72.075493 0.456 72.080589 100.0 72.085312 1.234 72.08783 1.701 72.089897 0.907 72.09269 0.43 166.122894 8.168 173.528687 0.209 195.065552 5.922 389.210114 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010141098 PEPMASS=389.207 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=MCE-DRUG NAME=trimethobenzamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141098 SCANS=11374 70.065025 0.297 72.080658 100.0 72.084724 1.694 72.08786 1.065 72.090012 0.742 72.092888 0.447 166.122711 17.566999 173.520172 0.333 178.12294 1.376 195.065369 5.105 389.207428 6.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141099 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141099 SCANS=11375 41.038654 0.191 42.685814 0.48 43.029133 1.166 43.054306 0.265 44.049541 0.607 56.049404 0.382 59.047813 0.715 60.055599 7.032 68.049454 0.42 70.062202 0.245 70.065063 100.0 70.067818 0.971 70.069344 0.242 70.071877 1.042 70.073898 0.471 71.049103 1.114 72.080711 0.712 73.063423 0.649 85.075935 0.572 87.079033 1.692 88.075668 0.166 91.054222 2.72 95.049126 0.173 95.060333 0.374 97.075905 0.366 98.060036 0.543 98.096283 4.502 101.094742 0.178 103.054237 0.153 104.049469 15.053 104.052559 0.166 105.06987 0.271 106.065109 0.511 112.08226 0.199 112.086876 50.256001 112.089806 0.596 113.07077 0.358 114.054863 0.388 115.054169 2.033 115.086571 1.913 116.070557 5.208 117.057312 0.624 117.069862 1.423 118.065147 0.74 119.085556 4.629 124.086868 0.454 126.091064 0.775 127.097664 0.469 128.062012 0.213 129.069855 1.134 129.113403 5.848 130.065125 0.687 130.097488 2.701 131.072998 4.097 133.052307 0.474 133.088943 0.372 134.060059 0.804 134.096512 0.201 140.081711 0.506 142.086517 0.516 144.080856 0.433 144.101837 0.595 145.064865 4.13 146.059982 0.33 146.083374 0.345 146.096451 32.952999 146.099152 0.18 147.067932 0.583 147.104294 1.821 148.112137 2.411 149.038055 0.925 149.704697 0.244 149.712067 0.391 149.715652 1.151 149.718719 0.401 149.726135 0.288 153.102219 0.295 155.092377 0.873 156.100067 0.313 157.108398 2.41 158.092438 3.304 161.083527 1.195 162.091431 17.568001 162.095642 0.138 164.107193 0.6 173.103607 0.247 173.518372 0.456 173.522018 0.615 173.524887 0.694 173.532181 0.375 174.111267 0.528 175.119095 8.777 177.138748 0.374 179.154266 0.579 193.133438 0.583 194.063232 0.404 194.165237 0.341 195.043777 0.317 195.149277 1.487 209.070557 11.529 210.058685 1.8 220.03894 0.408 221.175949 0.605 223.144318 0.326 228.069321 1.168 236.187088 1.08 237.065369 9.493 237.171173 1.263 239.139465 0.312 254.197556 0.991 255.075745 2.53 282.192505 0.575 283.177643 0.51 304.111816 0.373 367.14386 0.157 384.170227 23.305 509.254608 3.708 END IONS BEGIN IONS TITLE=CCMSLIB00010141100 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141100 SCANS=11376 42.686459 0.914 56.049339 0.727 60.055477 3.848 70.064926 100.0 70.069321 1.066 70.071877 1.983 70.073898 0.896 85.075745 0.73 87.078865 1.49 95.060333 0.712 97.075775 0.697 98.060043 0.747 98.09623 8.567 104.0494 3.516 112.086761 56.348 113.070671 0.681 114.054764 0.739 115.086548 2.138 116.070335 1.184 119.085403 1.033 124.086868 0.864 126.091064 1.475 127.097664 0.893 129.113235 6.164 130.097366 2.957 131.072922 1.064 133.088943 0.707 140.081573 0.964 142.086517 0.983 144.101837 1.132 145.06485 0.624 146.083374 0.656 146.09642 31.037001 147.104279 3.465 148.112167 3.45 149.038086 1.4 155.092377 1.662 156.099701 0.595 157.108322 2.889 158.092422 5.633 161.083511 2.273 162.091415 17.122 164.107224 1.143 173.518372 0.868 173.524429 1.321 173.532181 0.713 175.119095 3.588 177.138748 0.713 179.154266 1.102 193.133438 1.11 194.062988 0.769 195.149506 0.867 209.070557 11.464 210.058884 1.619 221.175949 1.151 223.144318 0.621 228.069443 1.416 236.186981 0.707 237.065155 6.371 237.171234 0.663 239.139465 0.593 254.197311 1.365 255.075653 4.814 282.192505 1.093 283.177643 0.971 384.170502 38.395 509.254608 7.057 END IONS BEGIN IONS TITLE=CCMSLIB00010141101 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141101 SCANS=11377 56.049339 0.727 60.055477 3.848 70.064934 100.0 70.069321 1.066 70.071877 1.983 70.073898 0.896 85.075745 0.73 87.078865 1.49 95.060333 0.712 97.075775 0.697 98.060043 0.747 98.096245 8.567 104.0494 3.516 112.086792 56.348 113.070671 0.681 114.054764 0.739 115.086548 2.138 116.070335 1.184 119.085403 1.033 124.086868 0.864 126.091064 1.475 127.097664 0.893 129.113449 6.164 130.097366 2.957 131.072922 1.064 133.088943 0.707 140.081573 0.964 142.086517 0.983 144.101837 1.132 145.06485 0.624 146.083374 0.656 146.09642 31.037001 147.104279 3.465 148.112167 3.45 149.038086 1.4 157.108459 2.889 158.092468 5.633 161.083511 2.273 162.091415 17.122 164.107224 1.143 173.524429 1.205 173.53299 0.713 175.119232 3.588 177.138748 0.713 179.154266 1.102 193.133438 1.11 194.062988 0.769 195.149506 0.867 209.070709 11.464 210.058884 1.619 223.144318 0.621 228.069443 1.416 237.065765 1.959 255.076492 1.241 END IONS BEGIN IONS TITLE=CCMSLIB00010141102 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141102 SCANS=11378 42.686459 2.379 70.064735 9.852 98.0961 2.512 112.086433 15.443 129.112946 11.826 155.092316 4.329 156.099701 1.551 157.108017 3.184 158.092072 2.139 173.518372 2.26 173.523834 3.105 175.118774 3.728 209.07016 11.071 221.175949 2.997 236.186981 1.842 237.064972 16.594 237.171234 1.728 239.139465 1.545 254.197311 3.555 255.075439 12.537 282.191956 2.847 283.177643 2.528 384.170319 100.0 509.253906 3.919 END IONS BEGIN IONS TITLE=CCMSLIB00010141103 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141103 SCANS=11379 155.092484 5.062 173.524948 8.565 173.531342 4.416 282.193207 5.496 384.170898 100.0 509.25473 45.75 END IONS BEGIN IONS TITLE=CCMSLIB00010141104 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141104 SCANS=11380 56.049339 0.727 60.055458 3.848 70.064926 100.0 70.069321 1.066 70.071877 1.983 70.073898 0.896 85.075745 0.73 87.078865 1.49 95.060333 0.712 97.075775 0.697 98.060043 0.747 98.09623 8.567 104.049393 3.516 112.086784 56.348 113.070671 0.681 114.054764 0.739 115.086533 2.138 116.070374 1.184 119.085365 1.033 124.086868 0.864 126.091064 1.475 127.097664 0.893 129.113419 6.164 130.097305 2.957 131.072922 1.064 133.088943 0.707 140.081573 0.964 142.086517 0.983 144.101852 1.132 145.06485 0.624 146.096405 31.037001 147.104279 3.465 148.112106 3.45 149.038086 1.4 157.108368 2.889 158.092438 5.633 161.083511 2.273 162.0914 17.122 164.107224 1.143 173.53299 0.713 175.119186 3.588 177.138748 0.713 179.154266 1.102 193.133438 1.11 194.062988 0.769 195.149506 0.867 209.070679 11.464 210.059052 1.619 223.144318 0.621 228.06958 1.416 237.065765 1.959 255.076492 1.241 END IONS BEGIN IONS TITLE=CCMSLIB00010141105 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141105 SCANS=11381 42.686459 2.379 70.064713 9.852 98.0961 2.512 112.086395 15.443 129.112915 11.826 155.09227 4.329 156.099701 1.551 157.108017 3.184 158.092072 2.139 173.518372 2.26 175.118774 3.728 209.070129 11.071 221.175949 2.997 236.186981 1.842 237.064987 16.594 237.171234 1.728 239.139465 1.545 254.197311 3.555 255.075394 12.537 282.191956 2.847 283.177643 2.528 384.170258 100.0 509.253906 3.919 END IONS BEGIN IONS TITLE=CCMSLIB00010141106 PEPMASS=509.254 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=MCE-DRUG NAME=argatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 INCHIAUX=KXNPVXPOPUZYGB-IOVMHBDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141106 SCANS=11382 173.524948 17.332001 384.171631 100.0 509.255676 61.323002 END IONS BEGIN IONS TITLE=CCMSLIB00010141107 PEPMASS=555.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pantethine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141107 SCANS=11383 43.017899 1.736 55.017784 1.201 57.069698 1.086 58.994923 0.941 67.053886 0.771 71.060249 12.196 72.04422 2.178 73.028275 1.364 74.005898 0.384 76.021439 1.731 77.005447 17.636999 84.04425 0.817 85.064468 1.269 86.059883 1.681 95.048904 0.872 98.02317 0.802 98.059868 0.68 99.055099 1.811 100.039001 0.602 100.075539 0.788 102.037109 0.773 107.993477 3.748 112.075752 0.667 113.059616 1.408 114.037247 0.592 114.054756 1.238 115.086723 0.679 116.034187 0.719 118.031998 48.130001 118.03421 0.421 118.039963 0.722 124.075615 2.356 130.032028 24.125 130.086014 0.925 131.063736 0.341 132.048004 0.589 141.113312 0.787 142.086243 7.287 147.058594 100.0 147.068588 1.875 148.096695 0.587 149.074341 2.615 149.713486 1.118 149.715744 3.447 149.71846 0.578 150.004227 1.178 157.042969 1.055 157.109909 1.238 159.05896 0.889 162.00415 0.898 173.038116 1.751 173.51741 0.87 173.52153 0.64 173.524506 1.498 173.527603 1.21 175.053802 2.193 183.113312 1.59 184.096954 3.287 189.068939 0.839 195.062469 2.008 207.062241 1.746 213.124054 1.539 224.088943 2.141 259.112244 1.512 266.099213 0.55 278.099426 3.251 295.125732 63.108002 295.145111 0.418 297.103149 1.325 407.178009 2.227 425.188599 26.406 537.240112 1.506 END IONS BEGIN IONS TITLE=CCMSLIB00010141108 PEPMASS=555.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pantethine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141108 SCANS=11384 55.017735 1.201 57.069698 1.086 58.994804 0.941 67.053886 0.771 71.060158 12.196 72.044083 1.8 73.028275 1.364 76.021339 1.297 77.005333 12.421 84.044174 0.817 85.064468 1.269 86.059776 1.681 95.048904 0.872 98.02317 0.802 98.059868 0.68 99.055099 1.811 100.039001 0.602 100.075409 0.788 102.037109 0.773 107.993408 3.748 112.075752 0.667 113.059616 1.408 114.037247 0.592 114.054672 1.238 115.086769 0.679 116.034187 0.719 118.031937 48.130001 118.039963 0.722 124.075615 2.356 130.032013 24.125 130.086014 0.925 132.048218 0.589 141.113312 0.787 142.086243 7.287 147.058563 100.0 147.068588 1.875 148.096695 0.587 149.074356 2.615 150.004211 1.178 157.042969 1.055 157.109909 1.238 159.05896 0.889 162.00415 0.898 173.038116 1.751 173.51741 0.87 173.525391 1.395 173.528442 1.21 175.053802 2.193 183.113312 1.59 184.096954 3.287 189.068817 0.839 195.0625 2.008 207.062256 1.746 213.124054 1.539 224.08902 2.141 259.112244 1.512 278.099609 1.567 295.125763 51.186001 297.103149 1.325 407.178284 1.639 425.18869 26.406 537.240112 1.506 END IONS BEGIN IONS TITLE=CCMSLIB00010141109 PEPMASS=555.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pantethine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141109 SCANS=11385 55.017735 1.201 57.069698 1.086 58.994804 0.941 67.053886 0.771 71.060158 12.196 72.044083 1.8 73.028275 1.364 76.021339 1.297 77.005333 12.421 84.044174 0.817 85.064468 1.269 86.059776 1.681 95.048904 0.872 98.02317 0.802 98.059868 0.68 99.055099 1.811 100.039001 0.602 100.075409 0.788 102.037109 0.773 107.993408 3.748 112.075752 0.667 113.059616 1.408 114.037247 0.592 114.054672 1.238 115.086769 0.679 116.034187 0.719 118.031937 48.130001 118.039963 0.722 124.075615 2.356 130.032013 24.125 130.086014 0.925 132.048218 0.589 142.086243 7.287 147.058563 100.0 147.068588 1.875 148.096695 0.587 149.074356 2.615 150.004211 1.178 157.042969 1.055 157.109909 1.238 159.05896 0.889 162.00415 0.898 173.038116 1.751 173.525391 1.395 175.053802 2.193 183.113312 1.59 184.096954 3.287 189.068817 0.839 195.0625 2.008 207.062256 1.746 213.124054 1.539 224.089218 2.141 259.112244 1.512 278.099823 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010141110 PEPMASS=555.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pantethine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141110 SCANS=11386 141.113556 2.33 173.528442 4.584 278.099457 2.4 295.126099 87.518997 297.103119 5.018 407.178314 2.605 425.188843 100.0 537.23877 5.702 END IONS BEGIN IONS TITLE=CCMSLIB00010141111 PEPMASS=555.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pantethine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141111 SCANS=11387 141.113129 1.538 147.058487 2.626 173.51741 1.699 224.088608 2.087 278.099518 3.061 295.12561 100.0 297.10321 2.231 407.178253 3.201 425.188477 31.968 537.242065 2.073 END IONS BEGIN IONS TITLE=CCMSLIB00010141112 PEPMASS=628.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pirarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 INCHIAUX=KMSKQZKKOZQFFG-YXRRJAAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141112 SCANS=11388 41.038628 9.49 42.033875 4.063 43.017899 17.171 43.054287 11.71 44.04953 13.097 45.033543 21.344999 55.017891 1.242 55.054249 3.41 56.049484 12.007 57.033485 4.38 57.069824 14.493 58.065086 15.332 60.044315 12.716 65.038536 2.552 67.054138 25.618999 68.049461 2.451 69.033386 20.466 69.057259 1.762 69.069832 2.721 70.065132 1.835 71.049072 15.162 72.044289 16.263 79.054214 1.958 82.065025 2.184 83.049057 3.138 84.080711 5.551 85.064629 75.109001 85.066978 1.768 86.059944 94.009003 94.065056 1.304 95.049072 7.366 97.064674 63.084999 100.0756 2.169 101.059532 1.574 102.09111 39.523998 110.059959 2.248 112.075668 1.681 113.059555 25.392 118.08606 1.489 121.064667 5.73 130.086029 97.902 135.044067 6.798 145.027954 3.645 148.096649 9.037 149.715546 9.829 149.718613 2.553 152.106949 3.093 170.117523 2.414 173.514694 2.765 173.522644 6.931 173.526718 2.874 173.533035 3.938 214.143982 100.0 232.154922 6.768 287.071045 2.776 306.053345 7.775 321.076447 7.781 346.048431 11.151 361.071777 2.773 379.082703 9.525 397.093079 21.487 END IONS BEGIN IONS TITLE=CCMSLIB00010141113 PEPMASS=628.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pirarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 INCHIAUX=KMSKQZKKOZQFFG-YXRRJAAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141113 SCANS=11389 57.069721 10.71 58.064938 4.229 60.044193 7.565 67.054024 16.02 69.033249 7.72 71.048927 4.255 72.044151 7.366 85.064491 58.911999 86.059769 29.837999 95.049042 5.106 97.064484 14.544 102.090996 39.523998 113.059486 12.311 121.064667 5.73 130.085983 97.902 135.044067 6.798 145.027954 3.645 148.096649 9.037 149.718674 2.553 173.514694 2.765 173.523041 6.931 173.533035 3.938 214.144012 100.0 232.154922 6.768 287.071045 2.776 306.053345 7.775 321.076447 7.781 346.048431 11.151 361.071777 2.773 379.082703 9.525 397.093079 21.487 END IONS BEGIN IONS TITLE=CCMSLIB00010141114 PEPMASS=628.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pirarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 INCHIAUX=KMSKQZKKOZQFFG-YXRRJAAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141114 SCANS=11390 57.069721 18.18 58.064938 7.179 60.044193 12.842 67.054024 27.193001 69.033218 13.105 71.048927 7.223 72.044182 12.503 85.064575 100.0 86.059814 50.648998 95.049065 8.667 97.06459 15.726 102.091042 4.953 113.059608 10.819 121.064667 9.726 130.086212 9.538 135.044067 11.539 145.027954 6.188 173.523972 11.124 287.071045 4.712 306.053345 13.198 321.076874 13.208 346.048431 18.927999 END IONS BEGIN IONS TITLE=CCMSLIB00010141115 PEPMASS=628.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pirarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 INCHIAUX=KMSKQZKKOZQFFG-YXRRJAAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141115 SCANS=11391 85.064453 37.008999 86.059601 4.099 95.049004 2.717 97.06443 9.171 102.090973 38.327 113.059425 8.463 130.085983 91.014999 148.09668 8.109 173.514694 2.765 173.533035 3.938 214.143997 100.0 232.154724 6.768 379.082458 4.319 397.092896 21.487 END IONS BEGIN IONS TITLE=CCMSLIB00010141116 PEPMASS=628.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pirarubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 INCHIAUX=KMSKQZKKOZQFFG-YXRRJAAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141116 SCANS=11392 69.03331 4.138 72.044083 3.102 85.064438 55.432999 86.059723 12.008 97.064453 14.856 102.091019 40.370998 113.059464 12.575 130.085983 100.0 148.096634 9.231 149.718674 2.608 173.522156 7.079 214.144043 52.687 232.155228 4.798 321.075958 6.68 361.071777 2.832 379.082825 9.729 397.093445 11.877 END IONS BEGIN IONS TITLE=CCMSLIB00010141117 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141117 SCANS=11393 41.038631 2.084 42.033852 0.649 56.049473 1.932 63.022907 1.414 65.038544 0.73 69.069794 5.884 70.065086 1.348 76.0392 3.998 78.033806 0.991 84.080696 0.935 85.088577 1.614 88.039253 1.96 89.03849 1.603 90.04644 0.528 91.054184 1.195 96.044342 0.827 100.111984 0.628 101.095833 1.758 112.075539 2.93 113.03849 1.976 114.046272 0.767 115.054184 8.35 116.049484 0.495 117.057266 8.53 120.080589 1.828 126.046516 0.596 128.049393 0.449 137.038528 0.45 138.046249 0.602 139.051178 0.455 139.054199 19.988001 140.049454 6.282 140.062042 6.444 141.057281 1.616 141.069855 5.251 142.06514 0.559 144.101883 7.637 149.712479 1.433 149.71521 3.033 149.717484 2.207 153.057312 1.453 154.065155 0.728 166.065216 16.9 167.073059 69.689003 168.080872 100.0 168.089081 0.601 169.089005 1.637 170.096542 1.185 173.513809 1.162 173.516541 1.717 173.521347 1.044 173.523819 2.704 173.525925 2.55 173.530075 1.948 173.532227 1.626 335.197052 7.514 END IONS BEGIN IONS TITLE=CCMSLIB00010141118 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141118 SCANS=11394 69.069641 2.846 76.039047 2.405 101.09549 2.318 112.07534 2.901 120.080559 3.81 144.101929 15.918 149.712479 2.988 167.073212 23.893999 168.080978 100.0 169.089462 2.558 173.513809 2.423 173.516541 3.579 173.523376 5.636 173.530075 4.06 173.532227 3.389 335.197662 14.866 END IONS BEGIN IONS TITLE=CCMSLIB00010141119 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141119 SCANS=11395 69.069641 2.846 76.039047 2.405 101.09549 2.318 112.07534 2.901 120.080582 3.81 144.101929 15.918 167.073212 23.893999 168.080994 100.0 169.089462 2.558 173.516541 3.579 173.53093 4.003 END IONS BEGIN IONS TITLE=CCMSLIB00010141120 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141120 SCANS=11396 120.080528 3.941 144.101944 13.917 168.080978 100.0 173.513809 3.556 173.523376 8.271 173.533096 4.301 335.197723 21.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010141121 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141121 SCANS=11397 149.712479 37.814999 168.080933 98.504997 173.529236 51.389 173.531479 42.896 335.197571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141122 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141122 SCANS=11398 69.069641 2.846 76.039047 2.405 101.09549 2.318 112.07534 2.901 120.080582 3.81 144.101898 15.918 167.073212 23.893999 168.080978 100.0 169.089462 2.558 173.516541 3.579 END IONS BEGIN IONS TITLE=CCMSLIB00010141123 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141123 SCANS=11399 120.080528 3.941 144.101913 13.917 168.080963 100.0 173.523376 8.271 335.19754 21.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010141124 PEPMASS=705.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atazanavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 INCHIAUX=AXRYRYVKAWYZBR-GASGPIRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141124 SCANS=11400 149.712479 62.235001 168.0811 100.0 173.531479 70.597 335.197083 97.110001 END IONS BEGIN IONS TITLE=CCMSLIB00010141125 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141125 SCANS=11401 41.038548 5.366 42.033798 1.29 44.049438 2.223 46.975105 1.062 46.994915 0.954 47.982922 2.007 48.990726 18.374001 51.022964 0.426 56.049385 58.411999 56.054321 1.167 57.033382 40.153 57.036942 0.617 63.00631 7.631 63.99757 0.726 64.014114 2.861 64.98558 1.866 65.99337 46.769001 65.997421 0.645 66.001755 2.604 69.033325 3.135 74.059891 4.271 77.038559 0.464 80.024483 1.046 81.016838 100.0 81.025429 6.093 86.05986 0.97 87.043892 3.665 95.049118 0.55 103.054146 0.559 104.07048 54.223 104.077522 0.536 105.069855 1.226 122.0811 38.799 122.096794 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010141126 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141126 SCANS=11402 41.038548 5.366 42.033798 1.29 44.049438 2.223 46.975105 1.062 46.994915 0.954 47.982922 2.007 48.990726 18.374001 56.049377 58.411999 56.054321 1.167 57.033379 40.153 57.036942 0.617 63.00631 7.631 63.99757 0.726 64.014114 2.861 64.98558 1.866 65.99337 46.769001 65.997421 0.645 66.001755 2.604 69.033325 3.135 74.059883 4.271 80.024483 1.046 81.016838 100.0 81.025429 6.093 86.05986 0.97 87.043892 3.665 104.07048 54.223 104.077522 0.536 105.06987 1.226 122.0811 38.799 122.096794 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010141127 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141127 SCANS=11403 41.038548 11.474 42.033794 2.758 44.04945 3.438 46.975105 2.27 46.994915 2.04 47.982922 4.291 48.990726 39.286999 56.049377 50.965 57.033371 53.534 57.036972 1.152 63.006306 14.09 63.99757 1.553 64.014114 6.118 64.98558 3.99 65.993362 100.0 65.997421 1.378 66.001732 5.568 74.060059 1.377 81.016815 22.896 81.025551 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010141128 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141128 SCANS=11404 41.03854 3.519 42.033806 0.859 44.049446 2.822 56.049381 76.296997 56.052509 1.283 56.054329 1.36 56.055843 0.969 57.033386 52.448002 63.006317 9.968 64.014114 2.264 64.98558 0.883 65.993385 23.806999 66.001801 1.539 69.033333 4.095 74.05986 5.579 80.024506 1.221 81.016846 100.0 81.025429 5.857 86.059921 1.197 87.043892 2.025 104.070511 15.205 105.069885 1.208 122.081139 6.27 END IONS BEGIN IONS TITLE=CCMSLIB00010141129 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141129 SCANS=11405 41.038551 1.053 44.049419 2.223 56.04937 56.467999 56.052513 1.116 56.054317 1.167 57.033379 23.379999 57.036915 0.617 63.006306 2.963 65.99337 3.524 69.033318 2.563 74.059883 3.631 80.02446 1.046 81.01683 100.0 81.025414 6.093 86.059807 0.97 87.043892 3.665 104.070473 54.223 104.077522 0.536 105.069862 1.226 122.081093 38.799 122.096794 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010141130 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141130 SCANS=11406 42.033779 1.958 44.046886 0.259 44.049404 39.264999 44.051643 1.316 44.053909 0.376 48.98399 0.24 56.964821 0.139 57.507702 0.252 59.060223 1.508 62.015106 0.093 62.018307 0.247 63.022919 0.54 64.018219 0.105 69.044518 1.216 70.052643 0.178 72.983925 1.76 74.015068 0.682 75.022926 0.13 79.020996 0.248 82.944931 0.514 84.983871 0.101 86.963188 0.457 88.018143 0.133 89.038559 0.284 90.033798 0.468 92.0494 0.17 96.983932 0.434 97.99173 0.139 98.999588 0.808 100.018143 1.341 106.944939 0.259 108.983925 2.091 115.029037 0.149 118.028671 0.291 118.052475 0.156 119.06031 0.237 122.999565 0.207 123.994812 1.613 125.002647 1.504 126.010452 0.197 126.994453 0.121 128.002258 0.13 131.060257 0.258 132.068192 0.243 132.960617 2.576 135.994858 0.285 138.010437 0.203 142.005386 0.375 144.960602 0.19 149.715485 0.337 149.71756 0.303 151.005692 0.126 151.018326 0.863 152.013596 0.398 153.02153 0.449 154.005463 0.335 158.071213 0.426 158.976303 0.813 159.079163 1.125 159.971588 4.231 160.087021 1.251 160.97937 0.279 161.987106 0.262 162.971222 0.242 164.001038 1.018 168.008057 0.201 170.963837 0.17 171.971649 5.149 172.966919 0.902 173.522415 0.095 173.52475 0.18 184.966904 1.113 185.987289 2.777 186.982529 4.785 194.048172 0.746 212.998322 6.027 229.955856 0.231 229.971146 0.713 229.981888 0.556 230.024948 100.0 230.06778 0.551 230.07872 0.702 230.094421 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010141131 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141131 SCANS=11407 42.033764 1.958 44.046886 0.259 44.049404 39.264999 44.051643 1.316 44.053909 0.376 57.507702 0.252 59.060223 1.508 62.018307 0.247 69.044518 1.216 70.052643 0.178 79.020996 0.248 123.994804 0.604 126.010551 0.197 131.060059 0.219 132.068146 0.243 132.960526 0.631 138.010437 0.203 151.018341 0.863 152.013641 0.398 153.02153 0.449 154.005493 0.242 158.071106 0.426 158.976273 0.277 159.079102 0.488 159.971649 2.315 160.087082 0.565 161.987106 0.262 162.971069 0.193 164.001083 0.638 171.971725 2.306 172.966965 0.686 184.967072 0.623 185.987488 1.011 186.982742 2.138 194.048218 0.746 212.998535 2.907 229.955856 0.231 229.971146 0.713 229.981888 0.556 230.024948 100.0 230.06778 0.551 230.07872 0.702 230.094421 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010141132 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141132 SCANS=11408 42.033764 4.988 44.046886 0.659 44.049404 100.0 44.051643 3.352 44.053909 0.959 59.060223 3.839 62.018284 0.63 69.044518 3.098 70.052643 0.454 79.020958 0.632 123.994804 1.538 126.010551 0.501 131.060059 0.557 132.068146 0.618 132.960526 1.607 138.010437 0.518 151.018341 2.198 152.013641 1.013 153.02153 1.143 154.005493 0.617 158.071106 1.084 158.976273 0.705 159.079102 1.244 159.971649 5.896 160.087082 1.439 161.987106 0.667 162.971069 0.492 164.001083 1.624 171.971725 5.873 172.966965 1.748 184.967072 1.588 185.987488 2.574 186.982742 5.445 194.048218 1.9 212.998535 7.405 230.025162 8.604 END IONS BEGIN IONS TITLE=CCMSLIB00010141133 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141133 SCANS=11409 44.049351 1.649 57.507702 0.252 62.018337 0.212 79.021034 0.217 229.955856 0.231 229.971146 0.713 229.981888 0.556 230.024933 100.0 230.06778 0.551 230.07872 0.702 230.094421 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010141134 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141134 SCANS=11410 42.033756 4.988 44.046886 0.659 44.049397 100.0 44.051628 3.352 44.052765 2.356 44.053909 0.959 59.060211 3.839 62.018192 0.63 69.044525 3.098 79.020958 0.632 123.994766 1.476 131.060059 0.557 132.068146 0.618 132.960403 1.495 138.010437 0.518 151.018341 2.198 152.013596 0.876 153.021576 0.951 158.070831 0.618 158.976151 0.599 159.078979 0.742 159.971649 5.698 160.087189 1.439 162.971115 0.486 164.00119 1.624 171.97168 4.982 172.967056 1.701 184.966995 1.588 185.987335 2.574 186.982697 5.445 194.048264 1.9 212.998489 7.318 230.025192 7.717 END IONS BEGIN IONS TITLE=CCMSLIB00010141135 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010141135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141135 SCANS=11411 44.049351 1.649 57.507702 0.252 62.018337 0.212 79.021034 0.217 229.955856 0.231 229.971146 0.713 229.981888 0.556 230.024933 100.0 230.06778 0.551 230.07872 0.702 230.094421 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010141136 PEPMASS=399.076 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=MCE-DRUG NAME=sulfasalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141136 SCANS=11412 51.022976 2.352 53.038609 6.876 55.017876 3.756 62.015095 5.048 63.022938 10.856 67.041542 24.524 76.030777 1.661 77.038582 1.618 78.033813 11.896 80.012955 1.357 81.03344 18.844999 89.038467 1.573 91.017761 39.84 93.044792 3.586 94.052414 83.109001 94.059509 2.972 95.048813 3.059 95.060287 4.15 96.04438 16.025 103.054131 1.61 107.012817 2.222 109.028412 5.209 111.044075 4.155 112.050491 1.864 119.01268 100.0 119.023224 5.044 130.065201 1.284 137.023346 30.540001 139.05423 23.031 140.049423 2.307 147.018921 11.535 149.708176 2.2 149.7155 9.929 149.718048 3.832 149.722839 2.653 149.731918 1.308 155.033981 6.394 155.048889 2.623 155.060455 7.496 156.068222 10.544 157.006622 2.216 157.076096 26.24 158.060165 1.63 165.029602 68.695 166.052536 1.533 167.060638 3.125 168.068512 4.241 169.076187 10.389 170.084 6.853 173.524323 4.415 173.526855 1.72 182.071762 1.593 183.055557 1.352 185.071136 17.048 186.055069 2.358 213.066132 37.312 218.083923 1.299 223.050476 11.212 224.058594 1.856 226.061523 1.97 240.989731 2.329 241.061356 21.700001 241.072388 3.421 242.083771 1.407 257.056122 12.655 259.072113 5.592 315.08847 2.698 317.104065 22.063 333.098633 4.585 335.11557 4.189 381.066315 32.223999 399.077515 37.004002 END IONS BEGIN IONS TITLE=CCMSLIB00010141137 PEPMASS=399.076 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=MCE-DRUG NAME=sulfasalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141137 SCANS=11413 63.023006 2.418 67.041382 23.087999 81.033264 8.261 91.017593 35.620998 93.044868 3.586 94.052307 83.109001 94.059509 2.972 95.048813 3.059 95.060257 4.15 109.02845 4.289 111.044075 4.155 119.012596 100.0 119.022888 5.044 137.023346 30.540001 139.054214 23.031 149.715469 4.408 155.034027 6.394 155.048752 2.623 155.060867 2.793 157.076309 8.025 165.029633 68.695 167.060684 3.125 168.068954 3.351 169.076187 5.808 173.525696 4.26 185.071228 5.849 213.066147 16.292999 241.061768 21.568001 257.056274 12.655 259.072113 5.592 315.08847 2.698 317.10434 22.063 333.098633 4.585 335.11557 4.189 381.066315 32.223999 399.077515 37.004002 END IONS BEGIN IONS TITLE=CCMSLIB00010141138 PEPMASS=399.076 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=MCE-DRUG NAME=sulfasalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141138 SCANS=11414 63.023006 2.418 67.041382 23.087999 81.033264 8.261 91.017593 35.620998 93.044868 3.586 94.052307 83.109001 94.059509 2.972 95.048813 3.059 109.02845 4.289 111.044075 4.155 119.012596 100.0 119.022888 5.044 137.023346 30.540001 139.054214 23.031 155.034027 6.394 155.048752 2.623 155.060867 2.793 157.076309 8.025 165.029663 68.695 167.060684 3.125 168.068954 3.351 169.076187 5.808 173.526749 3.02 185.071228 5.849 213.066299 7.109 241.061462 13.294 257.056396 12.655 259.072357 3.229 END IONS BEGIN IONS TITLE=CCMSLIB00010141139 PEPMASS=399.076 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=MCE-DRUG NAME=sulfasalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141139 SCANS=11415 94.052299 12.072 95.060257 12.879 119.012604 17.608 165.029449 38.320999 173.524948 13.22 213.066071 50.561001 241.061859 66.931999 257.056061 22.021999 259.071991 17.355 315.08847 8.374 317.104126 68.467003 333.098633 14.229 381.066101 100.0 399.077637 20.941999 END IONS BEGIN IONS TITLE=CCMSLIB00010141140 PEPMASS=399.076 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=MCE-DRUG NAME=sulfasalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141140 SCANS=11416 149.715469 11.912 241.062241 11.611 317.105164 14.297 335.11557 11.319 381.066559 83.391998 399.077484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141146 PEPMASS=467.115 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=MCE-DRUG NAME=benfotiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ INCHIAUX=BTNNPSLJPBRMLZ-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141146 SCANS=11422 42.033909 64.209999 44.979401 0.355 50.015179 0.473 51.022968 10.829 52.018234 1.923 53.038624 0.719 54.033863 15.715 55.041698 0.226 65.038582 0.471 77.038551 8.241 78.033844 0.488 78.046379 0.921 80.049408 4.434 81.044678 53.354 81.046867 1.012 82.064941 0.692 83.072929 0.85 91.054222 0.807 93.044746 0.492 95.049095 9.049 95.060371 0.494 99.026276 0.582 102.000832 0.267 102.046425 1.587 105.033409 33.414001 105.035698 0.271 105.044861 1.684 107.060219 0.694 110.071198 1.507 115.054222 1.677 116.052773 0.634 117.069809 1.9 121.010567 0.367 122.071144 100.0 122.076408 0.784 122.080025 1.26 122.086632 1.252 123.026276 0.536 123.078957 6.407 124.086967 0.655 126.037071 2.873 127.054222 0.373 128.062088 6.0 130.065094 0.529 139.0979 0.619 145.064819 0.311 146.07251 0.32 147.02623 0.729 148.034058 0.856 149.71286 0.624 149.715195 1.24 149.718018 0.499 150.065918 0.839 154.042953 2.24 161.042038 4.16 163.097794 3.321 173.520142 0.831 173.522385 0.955 173.525787 0.912 179.052826 2.066 186.103012 0.527 188.052963 1.771 189.060883 0.727 191.092773 5.557 202.068573 2.006 220.049225 0.681 220.079254 27.830999 220.090332 1.291 224.014084 1.213 226.097519 0.787 247.10144 0.641 248.074265 3.27 300.046021 0.647 345.078491 1.498 369.139069 1.807 387.148804 2.875 467.115692 6.506 END IONS BEGIN IONS TITLE=CCMSLIB00010141147 PEPMASS=467.115 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=MCE-DRUG NAME=benfotiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ INCHIAUX=BTNNPSLJPBRMLZ-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141147 SCANS=11423 42.033798 2.2 51.022854 0.745 54.033745 1.906 77.038406 1.216 80.049225 2.084 81.044548 23.711 82.064804 0.861 95.048935 6.678 99.026245 0.724 105.033295 41.542999 105.0429 0.668 105.045959 0.961 107.060219 0.862 110.071198 1.873 116.052773 0.788 117.069481 0.805 122.070999 100.0 122.080025 1.566 122.086632 1.556 123.078949 7.966 124.086967 0.814 126.037018 3.571 128.062042 1.138 139.0979 0.77 149.71286 0.775 150.065918 1.043 154.042953 2.785 161.042114 2.54 163.097488 0.853 173.520142 1.034 173.522812 1.188 179.053207 1.021 186.102966 0.655 191.092636 3.809 202.068451 2.363 220.050064 0.847 220.079163 15.354 224.014084 1.508 226.097519 0.978 248.074295 4.065 300.046021 0.805 345.078491 1.862 369.139069 2.247 387.148804 3.574 467.115692 8.089 END IONS BEGIN IONS TITLE=CCMSLIB00010141148 PEPMASS=467.115 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=MCE-DRUG NAME=benfotiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ INCHIAUX=BTNNPSLJPBRMLZ-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141148 SCANS=11424 42.033798 2.284 51.022854 0.773 54.033745 1.979 77.038406 1.263 80.049225 2.164 81.044556 24.614 82.064804 0.893 95.048935 6.932 99.026245 0.751 105.033348 43.125 105.0429 0.693 105.045959 0.997 107.060219 0.895 110.071198 1.945 116.052773 0.818 117.069481 0.836 122.071136 100.0 122.079414 1.626 123.078957 8.269 124.086967 0.845 126.03714 3.707 128.062042 1.181 139.0979 0.799 150.066376 1.083 154.043121 1.43 161.042114 2.637 163.098221 0.79 173.520142 1.073 179.053207 1.06 186.102966 0.68 202.068634 2.203 220.079498 3.006 END IONS BEGIN IONS TITLE=CCMSLIB00010141149 PEPMASS=467.115 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=MCE-DRUG NAME=benfotiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ INCHIAUX=BTNNPSLJPBRMLZ-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141149 SCANS=11425 81.044434 1.162 105.033058 9.236 122.070831 100.0 122.080803 1.219 122.086632 1.556 123.07888 1.067 126.036743 1.649 139.0979 0.648 150.065369 0.869 154.042877 2.785 163.096848 0.853 173.523178 1.175 191.092545 3.809 202.068298 2.363 220.050064 0.847 220.079041 15.354 224.013992 1.508 226.097519 0.978 248.074142 4.065 300.046021 0.805 345.078247 1.862 369.138519 1.582 387.14856 3.574 467.114807 2.086 END IONS BEGIN IONS TITLE=CCMSLIB00010141150 PEPMASS=467.115 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=MCE-DRUG NAME=benfotiamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ INCHIAUX=BTNNPSLJPBRMLZ-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141150 SCANS=11426 105.033241 2.825 122.071121 100.0 149.71286 3.207 173.522461 4.913 191.092804 8.563 220.079407 13.775 224.014297 2.493 248.074509 11.986 345.078888 4.485 369.139435 9.296 387.149414 6.242 467.115936 33.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010141151 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010141151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141151 SCANS=11427 41.038666 3.805 42.033909 16.171 43.054291 0.114 44.049507 2.085 53.038647 0.488 55.054245 9.132 56.049435 0.722 57.057343 0.533 61.010433 0.65 62.018181 0.283 65.038605 0.139 67.054108 0.406 68.049469 3.237 69.069855 1.947 70.065086 24.77 70.067383 0.238 79.054253 0.115 80.049469 0.481 81.05732 0.59 82.065117 0.703 83.072952 0.956 84.08049 2.584 92.049553 0.128 93.057289 0.517 96.080742 3.26 98.090469 0.145 98.094322 0.373 98.096291 100.0 98.099297 1.196 98.103233 1.242 98.10759 1.224 98.110832 0.72 108.080666 0.122 110.060104 0.177 110.096313 0.271 118.065125 0.267 134.096375 1.946 148.112015 0.105 149.714294 0.235 149.718079 0.143 150.127655 1.738 152.143066 0.386 156.943497 0.281 174.977112 0.412 233.201599 9.107 235.217239 69.135002 235.272903 0.481 END IONS BEGIN IONS TITLE=CCMSLIB00010141152 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010141152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141152 SCANS=11428 42.033794 0.637 44.049332 0.742 55.05402 1.641 56.04929 0.574 61.010433 0.893 62.018181 0.389 67.053932 0.524 69.069664 0.438 70.064842 6.074 84.08049 3.55 96.080482 1.247 98.096115 100.0 98.103226 1.706 98.10759 1.681 98.110832 0.99 110.096313 0.372 134.096237 1.879 150.127502 1.121 152.143066 0.53 156.943497 0.385 174.977112 0.567 233.201599 12.515 235.217239 95.000999 235.272903 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010141153 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010141153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141153 SCANS=11429 61.010433 1.14 70.064865 1.543 84.080505 1.373 96.080452 0.978 98.096123 100.0 98.103188 1.675 98.107597 1.787 98.110825 0.84 134.096268 2.399 150.12767 1.164 152.143036 0.677 233.201599 15.979 235.217316 30.507999 END IONS BEGIN IONS TITLE=CCMSLIB00010141154 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010141154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141154 SCANS=11430 62.018181 0.41 156.943497 0.406 174.977112 0.596 235.217209 100.0 235.272903 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010141155 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010141155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141155 SCANS=11431 42.033794 0.637 44.049332 0.742 55.05402 1.641 56.04929 0.574 61.010437 0.363 67.053932 0.524 69.069664 0.438 70.064842 6.074 84.080482 3.55 96.080505 1.247 98.096115 100.0 98.103249 1.706 98.107582 1.681 98.110832 0.99 110.096313 0.372 134.096207 1.2 150.12738 1.121 152.143097 0.499 233.201569 3.064 235.21727 5.248 END IONS BEGIN IONS TITLE=CCMSLIB00010141156 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141156 SCANS=11432 41.038666 2.014 42.033928 1.059 44.979397 9.016 51.022953 2.317 52.030792 0.975 53.038601 11.211 54.033878 0.993 66.033859 1.073 68.049423 7.642 68.97934 1.05 70.064903 2.821 70.98243 4.403 71.990112 4.527 72.99807 1.391 78.033821 3.494 79.041634 2.608 80.049416 7.996 81.044693 1.049 82.982437 6.462 83.990211 1.408 84.080551 5.102 85.010605 16.1 93.044701 1.755 94.039993 3.347 95.060371 8.692 96.044357 2.183 96.998085 2.142 97.010612 14.341 97.99334 8.385 98.00589 3.234 99.001114 5.551 100.009041 2.163 105.044754 2.008 106.02877 2.009 106.052559 15.887 107.060341 5.974 108.068115 1.035 109.075912 2.171 112.021523 23.473 112.039207 6.262 114.000832 3.366 122.005905 2.736 124.009003 8.683 124.021477 5.435 125.004173 100.0 126.012016 41.68 127.019829 11.414 130.064941 2.121 133.039581 1.415 134.058746 1.22 138.0121 1.699 139.019928 3.641 139.032455 37.279999 140.016479 32.880001 140.999191 17.825001 141.048141 3.817 144.022507 10.36 149.71524 5.669 149.717865 3.752 151.050201 1.684 152.016342 6.764 153.023026 4.05 154.007111 2.055 156.01088 3.627 156.022751 19.278999 156.047379 2.559 156.055603 1.255 161.016876 1.299 166.030991 17.164 167.027542 76.764 167.044037 2.408 173.52243 3.547 173.525589 3.717 173.52742 3.352 173.531937 2.11 179.002914 2.226 181.01828 4.23 182.025879 7.901 183.033905 9.022 184.017624 1.163 193.018433 3.393 197.049438 14.304 199.995117 5.067 201.044876 4.351 202.028336 3.201 209.013092 6.284 210.021042 4.097 211.02861 6.585 212.036514 2.773 213.044464 2.349 215.990128 3.552 217.056381 2.016 227.00618 8.667 232.065765 3.082 241.039932 19.146999 242.049591 1.3 244.065826 4.753 245.049789 3.915 249.026917 6.011 257.017029 2.135 277.021332 5.36 277.047363 7.281 285.012054 6.628 293.040985 3.53 324.059723 22.912001 368.050323 2.403 396.045197 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010141157 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141157 SCANS=11433 44.979301 4.8 53.038475 3.332 68.049309 3.076 70.064903 2.821 71.990097 4.527 80.049324 7.803 84.080551 5.102 85.010498 6.929 97.010536 8.994 98.00589 3.234 99.001099 5.551 107.060265 5.615 109.075912 2.171 112.021423 15.883 112.039207 6.262 114.000832 3.366 124.021446 5.435 125.004105 100.0 126.011993 41.68 127.019806 11.414 130.064941 2.121 139.032455 18.389999 140.016449 12.509 140.999191 17.825001 141.048141 3.817 144.022507 10.36 152.016342 6.764 153.023026 4.05 154.007111 2.055 156.010681 3.627 156.022781 19.278999 156.047379 2.559 166.031036 9.436 167.027634 76.764 167.044037 2.408 173.52742 3.352 173.531937 2.11 179.002914 2.226 181.01828 4.23 182.025879 7.901 183.033905 9.022 193.018433 3.393 197.049728 4.134 199.995117 5.067 201.044876 4.351 202.028336 3.201 210.021027 4.097 211.02861 6.585 212.036514 2.773 213.044479 2.349 215.99025 3.552 217.056381 2.016 227.00618 8.667 232.065765 3.082 241.040009 19.146999 244.065826 4.753 245.049789 3.915 249.026978 6.011 257.017029 2.135 277.021332 5.36 277.047363 7.281 285.012054 6.628 293.040985 3.53 324.059967 22.912001 368.050323 2.403 396.045197 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010141158 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141158 SCANS=11434 44.979301 4.8 53.038475 3.332 68.049309 3.076 70.064903 2.821 71.990097 4.527 80.049324 7.803 84.080597 5.102 85.010498 6.929 97.010536 8.994 98.00589 3.234 99.001099 5.551 107.060272 2.928 112.0214 15.883 112.039207 6.262 114.000832 3.366 124.021446 5.435 125.004105 100.0 126.011971 41.68 127.019806 11.414 130.064941 2.121 139.032501 6.518 140.016373 12.509 140.999161 17.825001 144.022537 10.36 152.015457 3.878 153.023026 4.05 154.007111 2.055 156.010681 3.627 156.022858 6.878 166.031036 9.436 167.027039 3.307 173.528305 2.741 179.002914 2.226 181.01796 3.606 182.025955 7.901 183.033905 9.022 193.018433 3.393 199.995117 5.067 211.028931 3.386 217.056381 2.016 227.006012 4.975 END IONS BEGIN IONS TITLE=CCMSLIB00010141159 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141159 SCANS=11435 107.06028 5.706 109.075912 4.135 112.021454 20.718 125.004112 6.593 126.011986 15.058 139.032394 29.511999 140.016724 4.89 141.048309 5.896 152.016678 11.6 156.022812 20.891001 167.027649 100.0 173.531937 4.018 201.04541 4.73 210.020828 4.818 211.028366 9.307 212.036591 4.726 213.044403 3.997 215.99025 6.764 227.005814 4.469 241.040024 36.459999 244.066055 7.68 245.049484 4.467 249.026978 7.048 277.020874 10.193 277.047119 13.864 285.01178 7.811 293.040924 6.722 324.059875 43.627998 368.050323 4.575 396.045197 9.425 END IONS BEGIN IONS TITLE=CCMSLIB00010141160 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141160 SCANS=11436 84.080498 5.353 107.060257 7.314 112.021431 17.212 125.004082 8.856 126.012054 16.844 139.032501 23.957001 140.016464 8.894 140.999329 5.752 141.048004 4.972 144.022385 3.628 152.016556 8.812 156.022751 25.115 156.047379 3.333 167.027649 100.0 167.044037 3.136 173.526688 4.367 181.018555 5.51 182.02562 3.323 197.049728 5.385 201.044571 5.669 202.028336 4.17 210.021149 5.337 211.02861 8.579 212.036438 3.612 213.04454 3.06 227.006378 11.291 232.065765 4.015 241.039993 20.481001 244.065628 6.191 245.049973 5.1 249.026978 7.831 257.017029 2.781 277.02179 6.982 277.047882 4.584 285.012238 8.634 293.041077 4.417 324.060181 16.070999 END IONS BEGIN IONS TITLE=CCMSLIB00010141161 PEPMASS=680.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Difelikefalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 INCHI=InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 INCHIAUX=FWMNVWWHGCHHJJ-SKKKGAJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141161 SCANS=11437 42.033909 1.266 44.049564 2.064 51.022999 3.64 53.038628 3.537 55.054283 3.427 56.04953 32.348999 65.038589 1.753 67.054237 3.282 69.05735 1.022 77.038605 16.018999 81.033546 1.179 83.049187 1.886 84.080757 85.723 86.096367 11.095 91.054253 9.215 93.069916 3.822 95.049179 17.316999 99.044083 3.839 101.107361 2.038 102.046448 0.792 103.054237 38.351002 105.0448 2.371 110.05999 4.416 118.065208 0.799 120.08078 100.0 120.082901 1.424 128.070618 9.079 129.102234 62.910999 145.097107 6.532 149.716415 4.335 149.718338 1.26 173.513123 2.08 173.518494 3.718 173.521835 3.445 173.524536 4.427 173.52771 3.757 173.532135 2.52 197.164978 1.62 242.186951 18.327 267.149933 12.338 273.19339 6.197 295.145081 18.846001 END IONS BEGIN IONS TITLE=CCMSLIB00010141162 PEPMASS=680.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Difelikefalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 INCHI=InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 INCHIAUX=FWMNVWWHGCHHJJ-SKKKGAJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141162 SCANS=11438 84.080566 42.479 86.096222 8.149 103.053925 5.127 110.059761 3.608 120.08065 100.0 128.07074 4.144 129.102173 70.373001 145.097046 10.611 173.513123 3.379 173.518494 6.04 173.52771 6.103 173.532135 4.094 242.187027 29.774 267.150116 20.044001 273.19339 10.068 295.145081 30.617001 END IONS BEGIN IONS TITLE=CCMSLIB00010141163 PEPMASS=680.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Difelikefalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 INCHI=InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 INCHIAUX=FWMNVWWHGCHHJJ-SKKKGAJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141163 SCANS=11439 84.080566 42.479 86.096199 8.149 103.053925 5.127 110.059761 3.608 120.080635 100.0 128.07074 4.144 129.102127 34.0 145.096878 4.013 173.513123 3.379 173.532135 4.094 END IONS BEGIN IONS TITLE=CCMSLIB00010141164 PEPMASS=680.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Difelikefalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 INCHI=InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 INCHIAUX=FWMNVWWHGCHHJJ-SKKKGAJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141164 SCANS=11440 84.080566 7.937 86.096252 10.5 120.080933 7.978 129.102158 100.0 145.097107 15.078 173.52771 8.672 242.186996 42.308998 267.150116 28.482 273.193481 14.306 295.145111 43.507 END IONS BEGIN IONS TITLE=CCMSLIB00010141165 PEPMASS=680.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Difelikefalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 INCHI=InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 INCHIAUX=FWMNVWWHGCHHJJ-SKKKGAJSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141165 SCANS=11441 129.102264 100.0 173.518494 31.931999 242.187073 83.005997 273.193115 18.530001 295.144897 36.737 END IONS BEGIN IONS TITLE=CCMSLIB00010141166 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141166 SCANS=11442 42.033768 0.444 44.049438 1.183 48.521152 0.092 48.773102 0.251 51.02306 0.101 56.049351 0.242 58.064941 1.072 61.010704 0.215 63.022957 0.652 64.030861 0.095 65.038574 0.494 67.041687 0.179 70.064987 1.16 72.080704 38.417 72.084755 0.584 72.087791 0.342 72.090172 0.347 75.022942 0.135 77.038658 0.128 78.033875 0.485 79.041702 0.309 79.054276 0.144 80.049591 0.092 87.022934 0.533 88.018166 0.214 88.030678 0.157 89.038605 0.796 90.033882 0.886 90.046486 0.263 91.041695 0.245 91.054237 1.092 92.049385 0.339 93.057388 0.408 94.052605 0.096 95.04924 0.195 96.044434 0.417 103.054237 0.205 105.069878 1.063 107.060165 0.326 108.044495 0.201 110.059898 2.674 111.022972 0.163 112.018234 0.158 113.038605 0.369 114.033897 0.433 114.046494 0.281 115.054253 3.118 115.056778 0.092 116.049545 2.065 117.0448 1.974 117.057373 0.993 117.069855 0.115 118.052582 0.111 119.060463 0.096 125.038643 0.275 126.03392 0.229 126.046478 0.156 127.041695 0.684 127.054359 0.217 128.049591 0.367 128.062119 0.321 129.069839 0.249 130.065201 1.504 131.060532 0.279 131.072983 1.111 132.057144 0.11 133.075912 0.302 135.055374 0.953 137.038635 1.706 138.033905 0.774 138.046478 1.556 139.041656 0.099 139.054321 5.461 139.057602 0.088 140.049545 2.069 140.062119 1.495 141.057358 0.131 141.069962 2.245 142.065353 0.173 143.07309 0.204 144.04454 0.319 144.080688 0.492 145.064941 0.479 146.060135 0.338 149.705643 0.156 149.715912 0.459 149.718185 0.141 149.722885 0.181 150.046509 1.745 151.054321 1.586 152.049576 0.123 152.062149 0.822 153.057404 1.167 153.069977 0.441 154.0401 0.135 154.065247 0.585 155.060501 0.343 156.057053 0.197 157.052094 0.11 161.03862 0.099 162.010605 0.743 163.0186 0.095 163.041672 0.16 163.054398 0.316 164.049606 7.432 164.062241 0.27 165.044891 0.452 165.057465 1.916 165.070068 0.595 166.065308 8.322 167.073135 11.328 168.068405 0.88 168.077637 0.112 168.080933 10.188 169.064972 2.959 169.076187 0.229 170.060226 0.241 173.522812 0.21 173.525055 0.265 177.057526 1.66 178.065323 7.795 179.013474 0.51 179.060608 1.055 179.073151 4.229 180.021317 0.191 180.068497 0.4 180.080994 1.704 181.076218 0.292 181.088745 0.289 182.096756 0.893 183.068115 0.324 184.076004 0.277 187.054352 0.252 188.049637 0.135 189.070038 0.219 190.065338 0.398 191.060593 1.273 191.073212 0.644 192.021286 3.154 192.068405 11.231 192.081039 0.83 193.072357 0.275 193.076279 13.329 194.060593 0.164 194.073715 0.236 194.075851 0.228 194.080002 0.206 194.084061 39.131001 194.094666 0.245 194.097229 0.094 195.072235 0.11 195.07515 0.179 195.078232 0.231 195.081329 0.757 195.083496 0.475 195.091888 100.0 195.100327 0.522 195.102371 0.693 195.105438 0.258 195.108688 0.119 195.117416 0.09 195.133377 0.285 196.07579 0.57 204.081299 0.137 205.076431 0.255 205.965408 0.33 206.084305 0.13 207.09198 0.744 208.099808 0.198 209.107635 21.912001 209.119141 0.126 216.081177 0.471 217.076309 0.131 217.08902 0.48 218.084274 0.521 218.096832 0.247 219.092163 0.484 220.100052 0.2 223.123413 1.355 233.107803 0.135 234.069946 0.09 235.123444 4.102 264.150482 0.506 266.058624 0.322 266.16571 29.139999 END IONS BEGIN IONS TITLE=CCMSLIB00010141167 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141167 SCANS=11443 42.033768 1.091 44.049438 2.907 56.049351 0.594 58.064941 2.634 61.010704 0.528 65.038383 0.959 70.064987 2.85 72.080704 94.382004 72.084755 1.434 72.087791 0.839 72.090172 0.853 91.053955 1.275 92.049126 0.833 105.069817 1.431 107.060165 0.8 110.059845 6.569 115.054016 3.388 129.069839 0.611 130.06514 0.676 131.072922 1.276 133.075912 0.743 135.055344 0.598 144.080688 1.21 167.073029 1.554 168.080917 2.204 178.065002 1.441 179.013474 1.252 179.07283 1.113 180.080963 2.586 182.096909 1.571 192.021393 2.369 192.081345 0.622 194.084106 16.93 195.091934 100.0 195.133377 0.699 196.075302 0.533 205.965408 0.81 207.091934 1.506 209.107758 13.732 219.092331 1.188 220.100052 0.492 223.12352 2.628 235.123596 2.67 264.150482 1.242 266.058624 0.791 266.16571 71.591003 END IONS BEGIN IONS TITLE=CCMSLIB00010141168 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141168 SCANS=11444 42.033768 1.091 44.049389 2.907 56.049351 0.594 58.064941 2.634 65.038383 0.959 70.064911 2.85 72.080521 35.799 72.085495 0.598 72.087746 0.839 91.053955 1.275 92.049126 0.833 105.069817 1.431 107.060165 0.8 110.059845 6.569 115.054016 3.388 129.069839 0.611 130.06514 0.676 131.072922 1.276 133.075912 0.743 135.055344 0.598 144.080688 1.21 167.073029 1.554 168.080917 2.204 178.065002 1.441 179.01358 1.252 179.07283 1.113 180.080963 2.586 182.096909 1.571 192.021332 1.581 192.081345 0.622 194.084106 16.93 195.091934 100.0 195.133392 0.699 196.075302 0.533 207.091934 1.506 209.107819 5.7 219.092331 1.188 220.100052 0.492 223.123566 0.525 235.124054 0.553 END IONS BEGIN IONS TITLE=CCMSLIB00010141169 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141169 SCANS=11445 44.04958 1.096 61.010704 0.559 70.06517 1.248 72.080734 100.0 72.084694 1.52 72.087837 0.806 72.090172 0.903 179.013306 0.727 182.096909 0.676 192.021393 2.51 195.091919 89.934998 195.133347 0.595 209.107742 14.549 223.123398 2.784 235.123611 2.829 264.150391 1.316 266.165741 23.242001 END IONS BEGIN IONS TITLE=CCMSLIB00010141170 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141170 SCANS=11446 72.080765 85.527 72.084457 1.667 192.021484 1.189 195.09198 46.272999 205.965408 1.131 209.107742 10.095 223.123657 2.645 235.123276 1.232 264.150696 0.822 266.058624 1.106 266.16568 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141171 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141171 SCANS=11447 42.033768 1.091 44.0494 2.907 56.049351 0.594 58.064964 2.634 65.038383 0.959 70.064911 2.85 72.080528 35.799 72.085495 0.598 72.087746 0.839 91.053955 1.275 92.049126 0.833 105.069817 1.431 107.060165 0.8 110.05986 6.569 115.054085 3.388 129.069839 0.611 130.06514 0.676 131.072922 1.276 133.075912 0.743 135.055344 0.598 144.080688 1.21 167.073105 1.554 168.080917 2.204 178.065033 1.441 179.013687 1.252 179.07283 1.113 180.0811 2.586 182.096909 1.571 192.02153 1.581 192.081345 0.622 194.084152 16.93 195.091965 100.0 195.133392 0.699 196.075302 0.533 207.091934 1.506 209.107819 5.7 219.092331 1.188 220.100052 0.492 223.123566 0.525 235.124054 0.553 END IONS BEGIN IONS TITLE=CCMSLIB00010141172 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141172 SCANS=11448 44.04958 1.096 61.010704 0.559 70.06517 1.248 72.080788 100.0 72.084694 1.52 72.087837 0.806 72.090172 0.903 179.013306 0.727 182.096909 0.676 192.021469 2.51 195.091934 89.934998 195.133347 0.595 209.107773 14.549 223.123367 2.784 235.12352 2.829 264.150391 1.316 266.16571 23.242001 END IONS BEGIN IONS TITLE=CCMSLIB00010141173 PEPMASS=266.165 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=MCE-DRUG NAME=mirtazapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141173 SCANS=11449 72.080788 85.527 72.084457 1.667 192.021606 1.189 195.091995 46.272999 205.965408 1.131 209.107788 10.095 223.123657 2.645 235.123276 1.232 264.150696 0.822 266.059052 1.106 266.16568 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141174 PEPMASS=311.139 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=MCE-DRUG NAME=Orantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- INCHIAUX=NHFDRBXTEDBWCZ-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141174 SCANS=11450 42.033932 1.502 53.038651 0.793 56.049534 0.128 58.960506 0.117 61.010433 0.74 62.018295 0.994 62.779732 0.234 63.022934 0.459 65.03862 0.808 66.046417 0.18 67.054268 0.168 68.0495 0.303 74.930786 2.523 76.927902 13.249 77.038582 0.84 78.033897 0.125 79.021141 1.12 79.054245 2.565 80.049515 0.667 81.069923 0.311 82.065147 0.181 87.022957 0.588 89.03862 0.378 91.05426 0.829 92.049507 1.567 93.057343 0.563 94.065147 4.652 95.049171 1.081 95.068497 0.177 95.072998 1.282 96.044388 0.145 98.015129 0.197 102.046425 0.139 103.05426 0.334 104.049522 2.276 105.044785 0.142 106.065117 1.302 107.07299 0.442 108.080795 0.551 110.015236 0.186 111.022972 0.31 113.038605 0.337 115.054298 0.905 116.049477 0.42 117.057327 1.087 118.06514 3.132 119.049156 0.179 119.068626 0.135 119.072968 2.077 120.044426 2.645 120.080772 1.427 122.060059 0.217 124.075684 0.155 126.046478 0.226 128.049515 2.288 129.0448 0.162 129.05275 0.136 130.06517 2.694 131.068527 0.122 131.073029 0.302 132.044418 4.575 132.080795 0.594 133.047791 0.22 134.060074 0.188 134.096603 0.746 135.022995 0.221 137.038712 0.564 138.033844 0.162 138.046448 0.165 139.054291 1.395 139.918365 0.209 140.049576 0.741 140.062057 0.171 141.069824 0.124 142.06517 0.539 143.072998 0.229 144.044495 0.421 145.075836 0.147 146.060135 0.622 149.038773 0.212 149.708618 0.243 149.713898 0.42 149.716019 0.615 149.723572 0.259 150.046509 1.251 151.054321 0.511 152.049515 0.238 152.062149 1.568 152.944946 0.319 153.057449 0.162 153.069977 0.306 154.065186 0.764 154.941879 4.789 155.072845 0.173 155.085495 0.163 156.044464 1.975 156.080856 0.157 158.060135 1.326 161.038742 1.423 162.042389 0.12 162.046555 1.267 163.054367 5.916 163.959366 0.388 164.049667 1.096 164.057953 0.183 164.062164 1.137 165.057495 0.274 165.070053 2.406 166.065262 1.034 167.073105 8.053 168.076523 0.538 168.080948 0.544 169.065002 0.909 169.076187 0.139 170.060272 0.597 170.955612 1.089 171.055466 0.611 172.95256 4.016 173.518845 0.243 173.523773 0.332 173.526352 0.22 174.046616 0.409 175.041763 0.202 175.054382 0.148 176.062317 1.7 177.057541 0.756 177.07016 0.275 178.065369 1.386 178.077927 1.459 179.060608 0.308 179.073212 0.491 179.085724 1.47 180.080978 2.821 181.076202 0.197 181.08432 0.158 181.088806 1.817 182.060318 0.543 182.084213 0.141 182.096634 5.753 183.068054 0.299 183.100037 0.477 184.075943 0.561 186.046692 0.251 187.054443 1.009 188.049683 1.117 188.062332 0.368 188.965942 0.544 189.05748 1.014 189.070053 1.589 190.065308 6.0 190.078033 0.251 190.963272 2.317 191.060745 0.311 191.068878 0.187 191.073166 4.341 191.085693 0.288 191.954361 0.379 192.068359 1.247 192.076324 0.156 192.080933 1.244 192.093582 0.128 193.076218 1.157 193.088852 0.636 194.060089 0.161 194.084015 0.141 194.096619 0.787 195.067993 0.433 195.091965 0.16 195.104584 0.199 196.075912 0.737 196.112335 0.359 197.071198 0.183 203.073029 0.238 204.081039 1.261 205.076309 0.308 205.088882 0.582 206.084152 0.509 206.096695 3.659 207.06813 0.229 207.091934 5.755 207.100021 0.206 207.104462 0.253 208.075958 2.509 208.099808 3.754 208.112305 0.282 208.974731 0.241 209.083725 0.296 209.102936 0.142 209.107712 0.637 209.120514 0.179 209.965591 1.089 210.079208 0.129 210.09166 3.38 211.099518 0.181 214.06546 0.286 215.07338 0.388 216.068542 0.478 216.081161 1.503 217.076294 1.218 217.08902 0.382 218.084213 1.937 219.068283 0.835 219.09201 2.774 220.075958 0.149 221.071243 1.713 221.107681 2.237 222.079193 0.331 222.091751 0.368 222.11557 0.375 223.086197 0.285 223.123352 9.627 224.094254 0.3 224.107468 0.306 224.126617 0.3 227.976578 0.341 229.076401 0.151 231.092026 0.543 232.075958 0.143 232.099915 1.081 232.956253 1.213 233.08403 0.335 233.107681 5.737 234.079071 0.333 234.09166 4.78 234.115494 1.377 235.086945 5.892 235.09462 0.146 236.087967 0.128 236.094742 7.263 237.098206 0.314 237.102295 2.2 238.110245 1.142 239.117966 0.779 249.102585 0.667 250.110382 0.407 250.966568 1.192 251.085724 0.123 251.098541 0.192 251.102692 0.894 251.105499 0.475 251.118088 100.0 251.130173 0.572 251.133514 0.498 251.138077 0.256 251.142487 0.561 251.146042 0.13 251.178329 0.268 252.121399 5.4 293.129486 1.084 311.138855 6.42 END IONS BEGIN IONS TITLE=CCMSLIB00010141175 PEPMASS=311.139 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=MCE-DRUG NAME=Orantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- INCHIAUX=NHFDRBXTEDBWCZ-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141175 SCANS=11451 61.010433 2.106 62.018295 2.831 74.930565 7.184 76.92762 16.993 79.021141 3.187 94.064865 1.981 106.064606 0.984 118.064827 1.818 119.072647 1.736 120.044182 2.234 120.080414 1.822 130.064774 0.933 132.044052 3.446 132.080643 1.053 134.096603 2.125 149.713913 1.197 152.944946 0.909 154.941879 4.54 158.060013 1.513 163.959366 1.104 167.072922 2.827 170.955612 3.1 172.95253 11.433 173.518845 0.692 173.521851 0.74 179.085541 1.551 180.080597 0.891 182.096344 5.468 188.965942 1.55 190.963287 6.596 191.954361 1.08 192.08075 1.005 204.081024 0.83 206.096573 2.816 207.090988 0.862 208.075851 2.64 208.099808 2.299 208.974731 0.686 209.107742 1.814 209.965591 3.099 210.091599 2.87 216.081436 1.478 218.084274 1.031 219.09166 1.608 221.070694 0.762 221.107651 6.368 223.085754 0.813 223.123215 6.548 224.094254 0.853 227.976578 0.972 232.956253 3.454 233.107574 5.26 234.091385 4.137 234.115189 1.484 235.087494 2.598 236.094742 6.323 237.102295 6.264 238.110245 3.251 239.117966 2.217 250.110336 0.823 250.966568 3.395 251.118134 100.0 251.142487 1.597 251.178329 0.762 252.12117 6.465 293.129486 3.087 311.138855 18.278 END IONS BEGIN IONS TITLE=CCMSLIB00010141176 PEPMASS=311.139 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=MCE-DRUG NAME=Orantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- INCHIAUX=NHFDRBXTEDBWCZ-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141176 SCANS=11452 61.010433 8.166 62.018185 10.979 74.930565 27.858 76.927605 65.899002 79.020874 10.578 94.064865 7.683 106.064606 3.817 118.064827 7.051 119.072647 6.733 120.044182 8.662 120.080414 7.066 130.064774 3.619 132.044052 13.366 132.080643 4.083 154.941895 4.491 158.060013 5.866 163.959366 4.283 167.072922 10.964 172.952286 12.651 179.085541 6.016 180.080597 3.456 182.096344 21.207001 192.08075 3.899 204.081024 3.219 206.096573 10.92 207.090988 3.342 208.075851 10.237 208.099808 8.918 209.107742 7.035 210.091599 11.131 216.081436 5.733 218.084274 3.997 219.09166 6.236 221.070694 2.955 221.107651 24.697001 223.085754 3.152 223.123215 25.392 224.094254 3.31 233.107574 20.4 234.091385 16.044001 234.115189 5.755 235.087494 10.074 236.094742 24.521 237.102295 24.292 238.110397 9.442 239.117752 3.427 250.110336 3.19 251.118164 100.0 252.121155 7.587 END IONS BEGIN IONS TITLE=CCMSLIB00010141177 PEPMASS=311.139 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=MCE-DRUG NAME=Orantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- INCHIAUX=NHFDRBXTEDBWCZ-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141177 SCANS=11453 62.018497 1.576 76.927956 0.85 79.021187 3.187 134.096313 1.585 152.944946 0.909 154.941833 4.54 170.955475 3.1 172.952423 11.433 173.518845 0.692 188.965317 0.766 190.963043 3.62 191.954361 1.08 209.965256 1.452 232.95549 0.966 238.110001 3.251 239.117935 2.217 251.117905 100.0 251.142487 1.597 251.178329 0.762 252.121063 6.465 311.137299 3.411 END IONS BEGIN IONS TITLE=CCMSLIB00010141178 PEPMASS=311.139 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=MCE-DRUG NAME=Orantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- INCHIAUX=NHFDRBXTEDBWCZ-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141178 SCANS=11454 79.021355 3.912 134.096817 3.044 149.713913 1.715 154.942047 1.241 170.955856 2.43 172.95285 9.005 173.521851 1.06 188.966263 2.22 190.963409 9.451 208.974731 0.982 209.965759 4.441 227.976578 1.393 232.956467 4.948 238.110596 1.599 239.11821 1.487 250.966568 4.864 251.118454 100.0 252.121552 2.458 293.129486 4.423 311.13913 26.188 END IONS BEGIN IONS TITLE=CCMSLIB00010141179 PEPMASS=256.097 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=MCE-DRUG NAME=ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141179 SCANS=11455 41.038673 0.269 42.033913 0.249 50.015175 2.817 51.022984 97.491997 53.038605 4.792 62.018375 0.926 65.038551 0.439 67.041718 0.332 67.054253 0.375 75.022926 0.265 77.038574 77.286003 77.040962 0.998 78.033859 0.258 78.046394 0.285 79.021072 0.914 79.054253 0.948 81.03347 0.29 95.049103 72.434998 95.05201 0.898 96.044533 0.259 98.8974 0.333 104.049362 0.817 105.033424 100.0 105.0373 0.901 105.040985 1.106 105.044724 12.125 105.057167 2.617 106.065025 4.718 132.044495 0.677 133.052246 0.515 133.959351 0.534 149.713776 0.374 149.716843 0.629 173.519669 0.468 173.522018 0.301 173.524857 0.478 178.050003 5.567 210.091751 0.667 256.097107 11.233 END IONS BEGIN IONS TITLE=CCMSLIB00010141180 PEPMASS=256.097 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=MCE-DRUG NAME=ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141180 SCANS=11456 51.022812 0.808 53.038445 2.439 62.018375 1.173 77.038383 6.286 79.021011 1.158 95.048859 37.762001 104.049179 0.64 105.033249 100.0 105.040985 1.402 105.044716 6.773 105.0569 1.505 106.06485 5.147 132.044556 0.858 133.052368 0.653 133.959473 0.645 149.716339 0.797 173.519669 0.593 178.049957 2.594 210.091751 0.846 256.097107 14.24 END IONS BEGIN IONS TITLE=CCMSLIB00010141181 PEPMASS=256.097 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=MCE-DRUG NAME=ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141181 SCANS=11457 51.022812 1.816 53.038445 5.48 62.018326 2.637 77.038338 14.126 79.020927 2.603 95.048851 84.856003 104.049179 1.437 105.033234 100.0 105.044487 15.219 105.0569 3.383 106.064903 1.696 132.044556 1.928 133.052368 1.467 178.049973 5.828 END IONS BEGIN IONS TITLE=CCMSLIB00010141182 PEPMASS=256.097 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=MCE-DRUG NAME=ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141182 SCANS=11458 62.018463 0.656 77.038727 0.767 79.021057 0.722 95.04892 3.155 105.03334 100.0 105.04055 1.402 105.04586 1.362 106.065018 2.604 133.959473 0.645 173.519669 0.593 178.05011 2.318 210.09227 0.617 256.097748 2.381 END IONS BEGIN IONS TITLE=CCMSLIB00010141183 PEPMASS=256.097 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=MCE-DRUG NAME=ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141183 SCANS=11459 79.021111 0.883 105.033127 100.0 105.04174 1.127 106.064758 7.209 149.716339 1.116 178.049393 1.052 210.09137 1.185 256.097015 19.945999 END IONS BEGIN IONS TITLE=CCMSLIB00010141184 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141184 SCANS=11460 40.763535 0.063 41.015648 0.043 41.267612 0.252 41.519341 0.161 45.033592 0.073 50.262146 0.122 56.049534 0.099 62.015152 0.112 62.018528 0.121 63.022945 1.978 65.038589 0.628 72.983971 0.092 84.080811 0.146 86.015114 0.311 87.022934 1.736 88.030746 0.16 89.038582 2.353 91.054245 0.42 95.898582 0.049 98.015114 0.084 98.999626 0.677 99.022957 0.086 100.075729 0.072 102.046516 0.038 109.007225 0.051 110.015152 0.406 111.022949 0.946 112.030762 0.081 113.038605 1.814 114.046394 0.047 115.049454 0.034 115.054276 9.233 115.056351 0.101 115.058952 0.083 122.015091 0.148 123.022903 0.071 125.015289 0.044 126.046463 0.125 128.062088 0.042 128.106995 0.912 131.99942 0.07 133.007172 0.059 134.015152 0.11 135.02298 0.161 136.007584 0.092 136.030716 0.1 137.038651 1.304 138.046509 0.408 139.054321 7.503 140.06218 0.098 149.015381 0.304 149.703659 0.056 149.711456 0.093 149.714951 0.161 149.7173 0.143 149.72612 0.058 150.046936 0.035 152.062134 0.146 155.085785 0.04 158.889023 0.046 161.038696 0.14 162.02327 0.093 162.046524 0.118 163.054413 3.958 164.054092 0.116 164.062225 18.298 164.070297 0.139 164.072525 0.058 165.03772 0.096 165.044022 0.066 165.047653 0.057 165.052322 0.094 165.054764 0.078 165.056992 0.09 165.059494 0.224 165.061829 0.722 165.070007 100.0 165.077942 0.658 165.080643 0.274 165.082901 0.13 165.08522 0.072 165.087769 0.064 165.090591 0.075 165.093307 0.048 165.096649 0.039 166.044434 0.19 166.052826 0.05 166.057556 0.059 166.062378 0.045 166.064697 0.115 166.067108 0.174 166.069489 0.404 166.074585 0.064 166.077835 64.480003 166.085541 0.416 166.088531 0.163 166.091003 0.083 166.093185 0.08 166.100388 0.049 168.057175 0.774 173.521393 0.107 173.524216 0.111 173.912491 0.212 175.031235 0.056 183.080704 2.412 186.023224 0.096 191.923294 0.152 193.076279 0.756 196.052307 0.038 199.031204 0.967 200.039108 0.036 201.00293 0.285 201.011627 0.241 201.017197 0.038 201.023239 0.067 201.026108 0.037 201.029297 0.109 201.032516 0.189 201.035583 0.433 201.038116 0.357 201.046722 66.253998 201.055557 0.282 201.057755 0.397 201.061111 0.139 201.064041 0.086 201.0672 0.079 201.07338 0.062 201.080917 0.231 201.09108 0.301 201.103638 0.127 251.926529 0.139 330.162384 1.684 END IONS BEGIN IONS TITLE=CCMSLIB00010141185 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141185 SCANS=11461 41.518425 0.181 50.259956 0.214 50.262814 0.262 62.018551 0.272 128.106873 0.798 165.03772 0.215 165.070053 29.863001 166.044434 0.427 166.07785 74.920998 173.520538 0.239 173.524658 0.249 183.08075 3.6 191.923782 0.192 193.076309 1.251 199.03125 0.81 201.00293 0.639 201.011627 0.54 201.046722 100.0 201.080917 0.517 201.09108 0.675 201.103638 0.284 251.926529 0.311 330.162384 3.772 END IONS BEGIN IONS TITLE=CCMSLIB00010141186 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141186 SCANS=11462 41.518425 0.242 62.018551 0.363 128.106827 0.363 165.03772 0.287 165.070038 39.859001 166.044434 0.569 166.07785 100.0 173.524658 0.302 183.08075 4.804 191.923782 0.257 193.076309 1.67 199.03125 1.081 201.046783 24.690001 END IONS BEGIN IONS TITLE=CCMSLIB00010141187 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141187 SCANS=11463 50.260014 0.216 50.262882 0.181 128.106949 0.804 165.071655 0.268 166.078476 0.27 173.524475 0.224 201.00296 0.601 201.011673 0.521 201.046738 100.0 201.080917 0.521 201.091019 0.666 201.103638 0.286 251.92601 0.313 330.162354 3.8 END IONS BEGIN IONS TITLE=CCMSLIB00010141188 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141188 SCANS=11464 50.259888 0.186 50.262764 0.262 128.106812 0.679 165.070892 0.363 166.077667 0.583 173.520538 0.239 173.524826 0.249 201.002899 0.639 201.011597 0.54 201.046707 100.0 201.080917 0.5 201.091125 0.675 251.927444 0.173 330.162628 0.868 END IONS BEGIN IONS TITLE=CCMSLIB00010141189 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141189 SCANS=11465 165.069931 39.594002 166.077713 100.0 183.080597 5.17 193.075989 1.498 199.031433 0.889 201.046692 21.771 END IONS BEGIN IONS TITLE=CCMSLIB00010141190 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141190 SCANS=11466 128.106857 1.12 173.524475 0.688 201.00351 0.684 201.046753 100.0 330.162994 3.107 END IONS BEGIN IONS TITLE=CCMSLIB00010141191 PEPMASS=330.162 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=MCE-DRUG NAME=cloperastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141191 SCANS=11467 128.106705 0.622 166.077682 0.71 173.524826 0.634 201.003052 0.539 201.046646 100.0 330.162079 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010141192 PEPMASS=561.158 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=MCE-DRUG NAME=ensartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1 INCHI=InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1 INCHIAUX=GLYMPHUVMRFTFV-QLFBSQMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141192 SCANS=11468 43.02914 1.03 54.033852 2.351 55.017933 0.436 55.029106 1.713 63.022942 14.861 64.018188 4.94 65.038582 21.294001 66.033829 0.406 68.013107 1.676 80.049416 0.422 81.033463 2.753 82.02877 0.693 83.023972 40.064999 90.033806 50.200001 90.036339 0.621 92.049461 12.705 93.03347 0.74 108.044411 1.181 110.03492 12.425 110.060043 1.416 111.044083 1.128 112.050423 0.507 118.028748 0.785 120.036888 0.502 120.044411 40.138 121.028427 8.125 121.039642 0.706 128.045456 3.099 131.060257 0.367 136.007614 0.459 136.039337 9.842 137.045807 0.806 138.029892 1.937 146.016907 0.522 146.020294 0.403 146.023682 76.622002 146.034882 13.74 149.711685 1.502 149.714355 1.916 149.716919 2.365 155.005966 2.036 156.040405 40.535999 173.521088 1.738 173.52417 1.818 173.526764 0.589 186.06636 0.874 190.982681 2.489 214.061554 1.406 215.069122 0.414 257.050781 0.755 257.067108 100.0 371.183441 4.477 447.043243 6.01 END IONS BEGIN IONS TITLE=CCMSLIB00010141193 PEPMASS=561.158 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=MCE-DRUG NAME=ensartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1 INCHI=InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1 INCHIAUX=GLYMPHUVMRFTFV-QLFBSQMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141193 SCANS=11469 83.023987 18.913 110.034966 8.31 120.044426 38.374001 121.028419 10.764 128.045425 3.299 146.023727 32.687 149.711685 2.389 155.005981 3.239 156.040466 54.936001 173.521088 2.766 190.982697 3.961 214.061813 2.063 257.067108 100.0 371.183441 7.123 447.043243 9.563 END IONS BEGIN IONS TITLE=CCMSLIB00010141194 PEPMASS=561.158 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=MCE-DRUG NAME=ensartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1 INCHI=InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1 INCHIAUX=GLYMPHUVMRFTFV-QLFBSQMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141194 SCANS=11470 149.711685 9.765 173.520004 5.521 257.067078 100.0 371.183441 29.115 447.043488 39.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010141195 PEPMASS=561.158 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=MCE-DRUG NAME=ensartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1 INCHI=InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1 INCHIAUX=GLYMPHUVMRFTFV-QLFBSQMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141195 SCANS=11471 83.023987 34.428001 110.034966 15.126 120.044426 69.852997 121.028419 19.593 128.045425 6.006 146.023727 59.500999 155.005981 5.896 156.040466 100.0 173.520645 5.035 190.982681 7.209 214.061813 3.755 257.067047 38.073002 END IONS BEGIN IONS TITLE=CCMSLIB00010141196 PEPMASS=561.158 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=MCE-DRUG NAME=ensartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1 INCHI=InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1 INCHIAUX=GLYMPHUVMRFTFV-QLFBSQMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141196 SCANS=11472 156.040253 1.875 173.522064 2.75 190.982742 1.637 257.067108 100.0 447.042938 6.859 END IONS BEGIN IONS TITLE=CCMSLIB00010141197 PEPMASS=267.124 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=MCE-DRUG NAME=nevirapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1 INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141197 SCANS=11473 46.994968 1.383 51.022984 1.054 52.030807 0.879 53.038567 6.245 61.01049 3.74 62.018223 3.627 63.997723 5.428 67.041634 2.327 68.049431 0.623 78.033798 4.107 79.021057 7.398 79.041626 5.182 80.049362 13.686 81.016945 0.807 89.038551 1.821 90.046394 1.033 91.054276 0.739 92.036858 1.333 93.044708 4.414 94.052505 3.208 96.044357 4.824 104.049416 0.798 105.044693 4.762 106.052444 0.651 106.065231 0.596 107.060295 21.671 108.068153 1.75 116.049477 1.172 117.044739 1.463 117.057274 0.985 118.052536 1.043 118.963272 1.317 119.047821 1.065 120.044479 0.525 120.055511 0.789 121.039635 1.001 125.070625 1.684 128.049469 1.023 129.044739 1.097 131.060394 3.616 134.06012 0.53 135.055145 0.78 142.052567 0.846 143.060333 2.042 144.06813 5.727 144.946945 4.269 145.07605 3.506 146.071228 0.654 149.713593 1.188 149.715805 2.767 149.717911 1.174 153.044678 0.908 154.052551 0.662 155.060333 1.963 157.06337 1.407 158.071304 3.178 159.055389 1.44 160.063202 4.847 160.086945 0.813 161.070953 12.171 168.05574 1.338 169.063522 2.537 170.071396 9.697 171.079163 2.983 172.087219 0.728 173.521408 1.596 173.524597 2.878 180.055771 1.014 181.063568 1.276 182.071442 3.522 183.06662 1.725 183.079117 2.14 184.074493 0.688 184.087036 13.313 185.058456 0.922 187.061539 0.638 188.936539 1.601 197.058472 0.832 197.08226 23.235001 198.06633 4.488 198.090118 25.882999 199.074142 2.042 199.097916 0.67 206.962006 2.253 210.066299 1.951 211.061554 1.194 225.077393 9.548 226.085052 100.0 226.097931 0.97 227.092926 29.535 228.077042 1.044 233.082535 1.09 234.090012 0.785 237.077042 1.757 249.114761 1.953 251.093216 2.108 252.102051 1.774 267.124237 79.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010141198 PEPMASS=267.124 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=MCE-DRUG NAME=nevirapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1 INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141198 SCANS=11474 46.994884 1.643 53.038418 4.821 61.010441 4.695 62.018223 4.553 79.02092 8.548 80.04921 17.18 96.044327 1.675 105.044525 1.817 107.060135 11.022 108.06813 2.196 118.963272 1.654 125.070625 2.114 131.060471 2.29 144.067871 2.019 144.946823 5.358 160.063248 2.213 161.070816 5.603 173.520432 2.004 182.071457 3.225 183.078918 2.203 184.087006 8.6 188.936539 2.01 197.082382 6.314 198.066483 2.462 198.09024 12.239 206.962006 2.828 210.06636 2.124 225.077728 3.925 226.085281 36.646 227.093048 12.399 237.076904 2.206 249.114761 2.452 251.093216 2.647 252.102051 2.227 267.124237 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141199 PEPMASS=267.124 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=MCE-DRUG NAME=nevirapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1 INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141199 SCANS=11475 46.994884 9.566 53.038418 28.063 61.01049 19.820999 62.018295 17.629999 79.021011 49.759998 80.049255 100.0 96.044327 9.747 105.044525 10.578 107.060188 61.533001 108.068291 10.407 118.963272 9.625 131.060471 13.328 144.946808 13.818 161.070801 15.634 182.071457 18.771999 183.078918 12.825 184.087067 50.057999 197.082382 36.750999 198.066483 14.332 198.090271 71.240997 210.06636 12.362 225.077759 22.847 226.085434 89.876999 227.093033 66.348999 237.076904 12.841 251.093018 15.406 END IONS BEGIN IONS TITLE=CCMSLIB00010141200 PEPMASS=267.124 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=MCE-DRUG NAME=nevirapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1 INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141200 SCANS=11476 79.020782 2.196 144.946777 3.475 188.936539 2.01 206.962006 2.828 226.08519 4.773 267.124176 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141201 PEPMASS=267.124 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=MCE-DRUG NAME=nevirapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1 INCHI=InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) INCHIAUX=NQDJXKOVJZTUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141201 SCANS=11477 61.010403 12.812 62.018177 12.423 79.020813 13.706 80.049126 28.434 107.060089 30.076 108.068001 5.993 125.070625 5.77 144.067871 5.509 144.946869 14.622 160.063248 6.04 161.070831 15.291 173.520432 5.468 184.086838 9.453 198.090164 12.324 225.077667 7.073 226.085236 100.0 227.093063 33.833 249.114761 6.691 251.093445 6.605 252.102051 6.076 267.124603 41.146999 END IONS BEGIN IONS TITLE=CCMSLIB00010141202 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141202 SCANS=11478 41.038654 0.06 41.516449 0.085 41.768406 0.263 42.033901 1.613 43.017925 0.132 44.049541 1.206 45.033554 2.295 45.523846 0.132 46.065182 0.854 51.022991 0.127 52.018227 0.086 53.03867 0.051 56.049507 0.516 57.05732 0.407 61.007359 0.044 62.015129 0.155 63.022945 4.463 64.018188 0.123 65.038589 1.724 70.065102 0.901 72.078369 0.034 72.080727 7.946 72.083076 0.056 74.015198 0.068 75.02298 0.111 77.038597 0.214 78.033852 0.497 80.049507 0.069 86.015129 0.131 87.022949 2.145 88.018188 0.568 88.030785 0.254 89.038582 4.684 89.041061 0.074 90.033852 0.397 90.04644 0.156 90.08802 0.033 90.091293 6.583 90.093948 0.079 91.054283 0.12 95.049156 0.184 96.044403 0.701 98.015144 0.065 99.02298 0.128 100.018288 0.03 102.046425 0.057 103.054237 0.175 104.049477 0.4 105.044708 0.036 110.015198 0.029 111.022942 0.09 112.018257 0.065 112.030792 0.038 113.038605 7.199 113.041679 0.088 114.033867 1.119 114.046455 0.648 115.051949 0.029 115.054276 1.801 116.049538 0.367 116.062103 0.133 117.057358 0.433 126.046417 0.129 127.041763 0.091 127.054253 0.075 128.049545 0.699 129.044785 0.039 132.044479 0.068 132.057007 0.164 137.038696 0.371 138.033981 0.037 138.046524 0.685 139.042282 0.049 139.048523 0.121 139.054306 18.507999 139.056686 0.281 139.059875 0.138 139.063049 0.065 140.043076 0.091 140.046295 0.033 140.049561 13.673 140.055847 0.084 140.062073 5.39 140.064575 0.048 140.068329 0.034 141.057373 0.476 141.069931 0.237 145.064911 0.079 146.060135 0.136 149.713715 0.047 149.7155 0.106 149.717865 0.036 150.0466 0.056 152.049606 0.055 152.062134 0.085 155.060532 0.036 156.056931 0.031 164.049698 0.277 165.057571 0.4 166.047592 0.031 166.054413 0.064 166.056915 0.231 166.065308 34.740002 166.072998 0.202 166.075882 0.119 166.080643 0.036 167.036194 0.037 167.040024 0.158 167.046463 0.063 167.05043 0.04 167.055176 0.066 167.057526 0.095 167.059875 0.119 167.06221 0.258 167.064728 0.772 167.066635 0.117 167.068756 0.028 167.073029 100.0 167.081161 0.705 167.083832 0.388 167.086227 0.159 167.08847 0.085 167.093323 0.055 167.096649 0.042 167.098923 0.137 167.102295 0.029 167.106796 0.177 167.110153 0.041 167.116211 0.078 173.523331 0.069 173.525696 0.062 180.081055 1.166 181.088882 0.451 182.059021 0.125 182.07373 0.031 182.079102 0.067 182.08139 0.053 182.084351 0.093 182.08699 0.416 182.089142 0.291 182.096603 59.394001 182.10611 0.308 182.108917 0.191 182.111435 0.082 182.114578 0.032 182.1259 0.088 182.135025 0.181 184.076233 0.035 226.123276 0.076 271.181213 1.535 END IONS BEGIN IONS TITLE=CCMSLIB00010141203 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141203 SCANS=11479 41.768986 0.229 70.065117 0.238 72.080559 3.979 90.091209 16.062 166.06572 0.526 167.039658 0.617 167.073029 100.0 167.098648 0.535 167.106689 0.69 167.116211 0.304 173.523407 0.238 180.081055 0.504 181.089066 0.715 182.059021 0.487 182.096649 84.008003 182.1259 0.342 182.135025 0.706 226.123276 0.296 271.181213 5.993 END IONS BEGIN IONS TITLE=CCMSLIB00010141204 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141204 SCANS=11480 41.768986 0.229 70.065117 0.238 72.080544 3.979 90.09111 2.199 166.06572 0.526 167.039658 0.617 167.073029 100.0 167.098648 0.535 167.106689 0.69 167.116211 0.304 180.081055 0.504 181.089066 0.715 182.096634 10.615 END IONS BEGIN IONS TITLE=CCMSLIB00010141205 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141205 SCANS=11481 72.080711 1.329 90.091324 19.472 167.073441 1.163 173.523407 0.288 182.058777 0.59 182.096664 100.0 182.1259 0.415 182.134933 0.68 226.123199 0.324 271.181091 7.265 END IONS BEGIN IONS TITLE=CCMSLIB00010141206 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141206 SCANS=11482 72.08049 1.593 90.091072 13.671 167.073242 1.995 182.059265 0.572 182.096649 100.0 182.135101 0.841 226.123352 0.353 271.181824 1.427 END IONS BEGIN IONS TITLE=CCMSLIB00010141207 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141207 SCANS=11483 41.768986 0.229 70.065117 0.238 72.080551 3.979 90.091118 2.199 166.06572 0.526 167.039658 0.617 167.073013 100.0 167.098648 0.535 167.106689 0.69 167.116211 0.304 180.081055 0.504 181.089066 0.715 182.096619 10.615 END IONS BEGIN IONS TITLE=CCMSLIB00010141208 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141208 SCANS=11484 72.080757 1.329 90.091377 19.472 167.073441 1.163 182.058777 0.59 182.096649 100.0 182.1259 0.415 182.134933 0.68 226.123199 0.324 271.181 7.265 END IONS BEGIN IONS TITLE=CCMSLIB00010141209 PEPMASS=271.18 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=MCE-DRUG NAME=doxylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141209 SCANS=11485 72.080513 1.593 90.091064 13.671 167.073212 1.995 182.059265 0.572 182.096619 100.0 182.135101 0.841 226.123352 0.353 271.181915 1.427 END IONS BEGIN IONS TITLE=CCMSLIB00010141210 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141210 SCANS=11486 40.35498 0.441 40.357113 0.664 41.026085 0.172 41.038658 1.402 42.033863 5.176 48.27483 0.203 50.015152 1.075 51.022957 34.089001 53.038601 3.356 54.033836 1.293 55.017887 0.158 55.054226 5.901 56.049435 4.045 62.015095 0.213 63.022911 6.39 65.038551 7.412 66.046425 0.215 67.041618 7.931 67.054153 0.757 68.049355 1.808 69.05719 0.896 69.069839 0.182 74.015053 0.689 75.022888 0.974 76.030701 0.453 77.038544 22.577999 78.046394 0.193 79.054146 4.078 80.049423 6.539 81.033554 0.198 81.057251 0.338 81.069748 8.436 82.065033 69.727997 82.067436 1.006 82.073402 0.376 87.022858 0.735 89.038528 10.608 91.054192 35.564999 91.056816 0.34 93.069832 0.42 94.065048 0.487 95.049118 27.33 95.051872 0.4 95.072891 0.506 98.015053 0.761 99.022858 0.28 100.030701 0.275 102.046394 0.345 103.054131 0.228 105.033386 34.155998 105.042137 0.321 105.044693 4.354 105.069923 0.418 108.080811 0.48 110.015137 0.228 110.09185 0.372 110.096306 100.0 110.099861 1.423 110.102936 0.596 110.113457 0.497 111.022858 0.279 114.046463 0.236 115.052078 0.17 115.054192 46.0 115.057938 0.496 122.015068 0.423 123.022873 0.217 125.038597 0.21 128.061996 1.134 128.106796 1.031 130.065079 2.063 132.080658 0.51 141.069916 0.886 149.716125 0.767 149.717728 0.442 151.054138 0.349 152.062027 9.732 154.086075 4.064 158.060043 2.589 163.054306 0.173 165.069962 2.273 169.064896 0.722 173.521515 0.262 173.524445 0.488 173.528748 0.461 176.062195 4.187 176.070709 0.826 177.069977 6.365 178.077805 44.134998 178.086166 0.255 187.054291 0.351 188.062119 0.293 189.07016 0.254 190.077728 0.214 191.085724 1.286 192.093445 0.558 193.088409 0.361 193.091324 0.912 193.093704 1.321 193.096329 1.542 193.10144 89.262001 236.107162 6.748 363.206543 31.188999 END IONS BEGIN IONS TITLE=CCMSLIB00010141211 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141211 SCANS=11487 40.35498 0.846 40.357113 1.272 42.03381 4.694 53.038567 0.687 55.054173 5.742 56.04937 7.026 67.054108 1.451 68.049316 3.465 69.057152 1.717 79.054085 5.382 80.049454 0.69 81.069695 16.17 82.064911 48.945999 82.073402 0.72 91.054062 13.449 93.069824 0.805 95.049095 2.092 95.072853 0.938 105.033257 41.366001 105.042137 0.615 108.080856 0.92 110.096161 100.0 110.103592 1.143 110.113457 0.952 115.054108 40.955002 128.106796 1.977 130.065079 3.955 132.080658 0.977 154.086075 7.79 158.060043 4.963 165.069931 2.455 173.528748 0.883 176.070709 1.582 178.07785 18.642 191.085876 1.668 193.101303 57.202 236.107269 8.854 363.206543 59.783001 END IONS BEGIN IONS TITLE=CCMSLIB00010141212 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141212 SCANS=11488 42.033859 8.489 53.038567 1.243 55.054218 10.387 56.049427 12.708 67.054138 2.625 68.049385 6.267 69.057251 3.106 79.054131 9.735 80.049454 1.248 81.069756 29.247999 82.06501 88.530998 91.054138 24.326 93.070023 1.419 95.049095 3.785 95.072853 1.696 105.033394 59.412998 108.080856 1.664 110.096313 100.0 110.10305 1.53 115.054146 74.079002 128.106873 3.575 130.065094 7.154 132.080658 1.767 154.086319 3.861 158.060074 8.976 165.069916 4.441 173.528732 1.598 176.070633 1.897 178.07782 33.719002 191.085876 3.018 193.101349 73.566002 236.107101 3.504 END IONS BEGIN IONS TITLE=CCMSLIB00010141213 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141213 SCANS=11489 40.35498 1.415 40.357113 2.128 82.064682 1.659 105.033043 2.02 110.095932 29.856001 154.085693 2.298 193.100861 3.598 236.10675 5.204 363.206451 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141214 PEPMASS=363.207 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=MCE-DRUG NAME=Solifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 INCHI=InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 INCHIAUX=FBOUYBDGKBSUES-VXKWHMMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141214 SCANS=11490 42.033676 1.768 55.054008 1.66 56.049274 4.292 67.054054 0.832 68.049202 1.977 69.056984 0.968 79.053864 1.117 81.069572 7.761 82.064789 35.784 82.073402 0.72 91.053925 7.749 93.069633 0.805 105.033157 41.366001 105.042137 0.615 110.096115 100.0 110.103989 1.143 110.113457 0.952 115.053963 12.211 128.10672 1.968 130.065048 1.183 154.086075 7.79 158.059998 4.217 165.070007 0.797 173.528763 0.811 176.07077 1.582 178.077942 4.897 193.101288 57.202 236.107498 8.854 363.207703 5.218 END IONS BEGIN IONS TITLE=CCMSLIB00010141215 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141215 SCANS=11491 41.510494 0.09 42.033897 0.52 43.04171 0.252 44.013218 0.145 44.049519 0.111 44.979393 0.099 48.509357 0.238 50.015148 0.185 51.022972 1.797 52.018227 0.142 53.038612 0.419 61.979195 0.157 62.999622 0.128 63.022907 0.11 63.99485 0.622 65.038567 0.278 66.046341 0.084 67.041664 0.085 70.065094 0.115 74.005852 0.435 74.999649 0.123 75.022919 0.441 76.018204 0.143 77.038551 6.007 78.046371 2.165 80.049454 0.097 87.994751 0.149 89.038551 0.598 90.033829 0.875 90.046379 0.182 91.041595 0.175 91.054222 0.273 95.049118 6.408 98.999573 0.238 101.038612 0.146 102.033829 0.219 102.046387 1.529 103.04158 0.249 103.054199 23.035999 103.056335 0.092 104.049454 1.171 104.062027 2.776 105.044701 0.986 105.057297 0.23 106.065102 0.184 106.994965 0.281 108.002853 0.174 109.010635 2.544 114.046432 0.292 115.054207 1.027 116.049446 0.4 116.062012 0.374 117.057297 0.384 118.052612 0.167 119.049149 0.144 120.044289 0.224 121.064728 0.272 123.026268 0.332 124.007431 0.144 125.015282 0.221 126.010559 0.187 128.0495 0.27 129.044678 0.134 129.057281 0.115 130.040024 0.351 130.059341 0.264 130.065125 41.484001 130.067581 0.19 130.070633 0.288 131.049194 0.118 131.06041 0.128 131.072952 19.120001 131.075531 0.203 131.078583 0.151 132.998108 0.089 133.052292 0.139 134.005905 2.744 135.013733 1.121 136.021591 2.169 138.010544 0.314 138.023117 0.441 139.030914 4.133 144.06813 0.192 145.075974 0.092 149.015381 1.536 149.059402 0.218 149.704636 0.147 149.715775 0.393 149.717682 0.204 149.720673 0.2 149.728882 0.121 150.024658 0.527 150.037262 1.03 151.018372 1.569 151.031418 0.51 152.016449 0.96 158.060089 4.65 159.059982 0.166 159.067886 32.658001 159.07106 0.306 159.075516 0.221 160.021545 0.357 164.026276 0.43 165.034073 0.469 166.033707 0.103 166.04187 34.397999 166.04512 0.449 166.050186 0.25 166.05864 0.205 173.52092 0.294 173.52446 0.326 173.526291 0.206 175.0327 0.162 177.039139 0.147 177.048233 20.385 194.020432 0.143 194.023285 0.177 194.026398 0.531 194.028625 0.482 194.036865 100.0 194.045197 0.505 194.047455 0.648 194.050262 0.23 194.078064 0.303 203.064194 0.281 205.079803 0.352 220.090454 2.791 237.079361 0.275 413.120544 5.88 END IONS BEGIN IONS TITLE=CCMSLIB00010141216 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141216 SCANS=11492 103.054253 0.981 130.065247 3.894 131.072968 6.019 136.021851 1.055 139.03064 1.093 149.059402 0.551 149.719971 0.502 150.037735 0.537 151.031631 0.823 158.060089 4.584 159.067932 33.049 166.041885 28.65 166.05864 0.518 173.520142 0.744 173.525345 0.722 177.048325 14.593 194.03688 100.0 194.078064 0.767 203.064194 0.712 205.079803 0.89 220.090424 2.185 237.079361 0.695 413.120544 14.874 END IONS BEGIN IONS TITLE=CCMSLIB00010141217 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141217 SCANS=11493 103.054253 1.618 130.065292 6.423 131.072983 9.929 136.021851 1.741 139.03064 1.803 150.037735 0.885 151.031525 1.358 158.06012 7.561 159.067963 54.515999 166.041916 47.259998 166.05864 0.855 173.520142 1.228 177.048355 19.927999 194.03688 100.0 220.089951 1.256 END IONS BEGIN IONS TITLE=CCMSLIB00010141218 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141218 SCANS=11494 149.059402 3.446 149.719971 3.375 177.048538 17.382 194.037018 94.539001 220.090271 4.536 413.120544 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141219 PEPMASS=413.12 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=MCE-DRUG NAME=Ziprasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141219 SCANS=11495 130.06488 0.57 131.072784 0.69 149.059418 0.551 151.03183 0.476 158.059998 1.145 159.067825 9.849 166.041794 6.977 173.525345 0.722 177.048264 14.593 194.036865 100.0 194.078064 0.767 203.064194 0.712 205.079803 0.89 220.090637 2.185 237.079361 0.695 END IONS BEGIN IONS TITLE=CCMSLIB00010141220 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141220 SCANS=11496 41.026115 0.21 41.038658 1.523 42.033905 0.399 44.049526 5.772 53.03862 0.875 55.054241 31.906 56.049492 9.247 57.057228 3.142 58.065105 7.669 70.065018 6.846 72.080696 7.081 81.069893 0.219 83.085457 0.975 84.080681 1.083 89.038605 0.246 98.096352 2.839 99.10408 4.316 107.049049 0.613 112.112076 0.463 116.049492 0.534 126.122223 0.537 126.127686 100.0 126.129791 1.521 126.133156 0.717 126.136032 0.43 133.064499 0.713 144.044449 2.119 146.060013 1.425 149.701248 0.27 149.708359 0.383 149.713882 0.627 149.717514 0.805 149.719467 0.354 149.722137 0.403 149.729401 0.241 162.055038 0.668 165.069962 0.246 173.522797 0.746 173.525818 0.739 173.53038 0.51 173.533203 0.352 183.068008 0.177 209.083923 0.256 210.091599 1.304 220.076004 0.713 225.078598 0.214 236.070847 1.156 237.078812 1.621 238.086578 6.598 239.094406 7.36 240.102081 0.321 252.102203 3.381 471.264221 6.243 END IONS BEGIN IONS TITLE=CCMSLIB00010141221 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141221 SCANS=11497 44.049419 4.732 55.054104 19.511999 56.049358 7.306 57.057175 11.622 58.064995 11.547 70.064934 25.327 72.080582 14.901 83.08532 1.737 84.080597 4.007 98.09623 6.539 99.10408 15.964 107.049049 2.268 112.112076 1.712 126.127602 100.0 126.136032 1.591 133.064499 2.637 173.522873 2.758 173.527191 2.415 173.53038 1.888 173.533203 1.303 237.079407 1.574 238.087204 3.501 239.094757 8.922 252.102631 5.115 471.264221 23.094 END IONS BEGIN IONS TITLE=CCMSLIB00010141222 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141222 SCANS=11498 44.0494 9.972 55.054089 41.118999 56.049362 15.397 57.057167 24.493 58.064987 24.333 70.064926 53.375 72.080582 31.402 83.08522 3.66 84.08062 8.444 98.096237 13.781 99.104057 25.211 107.049049 4.78 112.112366 2.405 126.127609 100.0 133.064453 5.417 173.522003 4.292 173.533203 2.746 237.079407 3.316 238.086777 7.378 239.094818 13.482 252.102554 3.351 END IONS BEGIN IONS TITLE=CCMSLIB00010141223 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141223 SCANS=11499 126.127258 31.448999 173.53038 8.175 471.264221 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141224 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141224 SCANS=11500 44.049458 2.512 55.054134 9.083 56.049355 2.676 57.057194 4.586 58.064999 7.97 70.064941 9.244 72.080589 9.882 83.085426 1.59 84.080559 2.256 98.096222 3.396 99.104095 15.964 112.111877 1.712 126.127625 100.0 126.136032 1.591 133.064545 2.637 173.523514 2.758 173.527191 2.415 238.088287 1.391 239.094711 8.922 252.102646 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010141225 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141225 SCANS=11501 44.0494 9.972 55.054089 41.118999 56.049362 15.397 57.057167 24.493 58.064976 24.333 70.064926 53.375 72.080582 31.402 83.08522 3.66 84.080681 8.444 98.096245 13.781 99.104027 25.211 107.049049 4.78 126.127594 100.0 133.064453 5.417 173.522003 4.292 237.079407 3.316 238.0867 7.378 239.094742 13.482 252.102921 3.351 END IONS BEGIN IONS TITLE=CCMSLIB00010141227 PEPMASS=471.264 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=MCE-DRUG NAME=Bazedoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141227 SCANS=11503 44.049458 2.512 55.054111 9.083 56.04937 2.676 57.057167 4.586 58.064987 7.97 70.064926 9.244 72.080566 9.882 83.085426 1.59 84.08049 2.256 98.096222 3.396 99.10408 15.964 112.111877 1.712 126.127609 100.0 126.136032 1.591 133.064529 2.637 173.523514 2.758 238.088287 1.391 239.094666 8.922 252.102707 5.115 END IONS BEGIN IONS TITLE=CCMSLIB00010141228 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141228 SCANS=11504 41.038666 0.463 42.033905 23.556 44.049549 1.092 44.97942 0.418 45.987228 1.012 46.995041 1.91 49.010681 0.274 53.038601 0.077 54.033871 0.165 55.041672 0.169 55.054272 1.382 55.934437 0.423 56.049522 1.04 57.057339 1.08 60.986465 1.745 61.010628 2.27 62.018417 0.625 63.006428 0.285 63.989979 0.14 63.997723 0.105 65.038589 0.123 67.041641 0.085 67.054222 0.45 68.049469 7.14 69.069908 0.231 70.065094 39.929001 70.067337 0.419 75.973541 0.097 78.996994 1.307 79.021141 0.332 80.04953 0.081 80.992638 0.344 81.05732 0.081 82.065125 1.205 83.072968 1.097 87.906425 0.129 90.903206 4.836 94.065109 0.111 96.080765 1.122 97.007568 0.552 98.088272 0.082 98.09269 0.451 98.096382 100.0 98.100029 0.944 98.10276 0.564 98.107857 0.555 98.111046 0.419 98.115341 0.158 99.00322 0.292 108.913795 0.129 117.917076 0.077 125.00119 0.162 125.972603 0.448 140.996124 1.427 143.011703 0.433 143.98317 1.894 149.70723 0.126 149.715973 0.26 149.718597 0.079 149.721466 0.149 149.729416 0.099 150.091187 0.204 153.893723 1.956 158.991623 0.151 159.006699 5.787 162.951187 0.231 166.995041 0.187 168.917343 3.687 168.991104 4.596 171.904495 0.866 173.523712 0.158 185.006042 0.301 186.927872 1.837 187.001694 4.987 192.962372 0.196 247.180695 4.971 END IONS BEGIN IONS TITLE=CCMSLIB00010141229 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141229 SCANS=11505 42.033783 1.09 46.994926 0.555 61.010452 1.145 62.018314 1.292 70.064919 13.336 79.021133 0.563 90.903084 0.922 96.08062 0.514 97.007507 0.405 98.09626 100.0 98.102898 1.28 98.107857 1.26 98.111046 0.951 98.115341 0.358 140.996155 0.908 143.011536 0.787 143.983154 2.057 150.091187 0.464 153.893753 0.937 158.991623 0.343 159.006729 9.452 162.951187 0.523 166.995041 0.425 168.91745 2.68 168.991165 4.685 171.904572 1.966 173.52449 0.344 185.006042 0.684 186.927872 4.171 187.001724 11.323 192.962372 0.445 247.180695 11.285 END IONS BEGIN IONS TITLE=CCMSLIB00010141230 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141230 SCANS=11506 42.033783 1.253 46.994926 0.638 61.010452 1.317 62.01828 1.486 70.064911 15.338 79.021172 0.399 90.903084 1.06 96.08062 0.591 97.007507 0.465 98.096237 100.0 98.102936 1.361 98.107811 1.274 98.111092 1.093 140.996307 1.044 143.011536 0.905 143.983154 2.366 153.893753 1.077 158.991623 0.394 159.00676 10.871 168.918182 0.403 171.904572 2.262 END IONS BEGIN IONS TITLE=CCMSLIB00010141231 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141231 SCANS=11507 62.018406 0.504 70.065025 0.766 79.021164 0.424 98.09626 100.0 98.102936 1.28 98.107864 1.26 98.110893 0.833 98.115341 0.358 140.995819 0.421 150.091431 0.464 159.006699 4.113 166.994843 0.396 168.917374 2.68 168.991272 4.685 173.52449 0.344 186.928055 2.207 187.001984 4.569 247.181046 1.109 END IONS BEGIN IONS TITLE=CCMSLIB00010141232 PEPMASS=247.18 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=MCE-DRUG NAME=mepivacaine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1 INCHI=InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) INCHIAUX=INWLQCZOYSRPNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141232 SCANS=11508 79.021088 0.662 98.096291 100.0 98.102798 1.271 98.107895 1.123 98.111168 0.768 150.090866 0.429 159.006607 1.073 162.951187 0.615 166.995239 0.5 168.917404 0.889 168.990952 2.681 185.006042 0.804 186.92778 4.905 187.001617 13.315 192.962372 0.524 247.180664 13.27 END IONS BEGIN IONS TITLE=CCMSLIB00010141233 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141233 SCANS=11509 42.03392 0.251 44.017948 0.143 45.033581 0.365 47.266731 0.216 50.015171 0.198 51.023003 0.303 52.01828 0.058 53.002258 0.24 53.038639 0.061 54.010075 0.147 55.017895 1.428 61.007305 0.193 62.015129 1.208 63.010387 0.095 63.022953 18.289 63.025394 0.079 64.018196 17.028999 64.020706 0.086 65.038597 0.096 70.028763 0.983 75.022949 0.42 76.018196 0.14 80.049484 1.169 81.033516 11.895 81.035782 0.171 81.057243 0.106 84.080788 0.124 88.018173 0.095 89.026154 0.071 89.038605 0.096 90.027718 0.077 90.030449 0.295 90.033844 82.25 90.036545 1.107 90.039398 0.163 90.04287 0.053 91.054199 0.055 92.049522 0.225 93.033539 0.119 94.065208 0.055 95.049141 0.131 102.033905 0.249 103.05426 0.094 104.025665 0.068 108.044434 1.502 109.044853 0.352 113.039711 0.164 116.049553 0.713 117.044777 1.813 118.028778 0.775 120.044479 0.239 123.02404 0.759 123.035301 0.149 123.060471 0.107 126.046516 0.101 130.040085 0.292 131.060516 0.15 133.044846 0.079 134.060287 0.057 135.055374 0.382 135.060486 0.107 144.044525 0.383 145.015961 0.072 145.039749 3.588 146.005295 0.057 146.007751 0.063 146.010422 0.079 146.01442 0.222 146.016876 0.567 146.023697 100.0 146.026367 1.051 146.029968 0.929 146.032196 0.065 146.034653 0.782 146.037491 0.106 146.040543 0.063 146.0439 0.064 146.050552 0.291 146.052643 0.597 147.027115 0.058 147.060486 0.093 149.712265 0.099 149.714798 0.217 149.717178 0.217 149.719482 0.088 150.046402 0.081 152.062149 0.177 153.069885 0.06 161.076172 0.29 162.055176 0.071 162.071594 0.061 163.0504 0.188 164.034363 0.903 169.06488 0.059 171.055542 0.84 173.076324 0.085 173.520325 0.175 173.523148 0.185 173.526138 0.147 173.528824 0.144 188.059219 0.058 189.025513 0.286 189.038788 0.05 189.044281 0.07 189.050186 0.12 189.052979 0.213 189.056015 0.668 189.05806 0.614 189.06604 90.550003 189.074036 0.494 189.076126 0.69 189.078964 0.22 189.081833 0.102 189.084686 0.107 189.106201 0.256 190.069489 0.08 190.102875 0.741 191.086884 0.117 206.097855 0.077 208.113495 3.628 234.12944 0.172 396.172729 7.473 END IONS BEGIN IONS TITLE=CCMSLIB00010141234 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141234 SCANS=11510 44.017948 0.357 47.267303 0.266 80.049164 0.47 90.033722 1.41 123.023933 0.76 145.039673 2.315 146.02359 84.181 146.034805 0.448 146.037079 0.266 146.050552 0.727 164.034058 0.563 171.055481 0.686 173.520325 0.439 173.522888 0.396 173.528824 0.36 189.025513 0.715 189.066086 100.0 189.106201 0.641 190.103256 0.654 208.113586 3.405 234.12944 0.43 396.172729 18.709999 END IONS BEGIN IONS TITLE=CCMSLIB00010141235 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141235 SCANS=11511 80.049164 0.558 90.033722 1.675 123.023933 0.903 145.039612 2.75 146.023575 100.0 146.050552 0.864 164.034058 0.669 171.055481 0.815 173.520279 0.521 189.066055 56.375 190.103577 0.777 208.113586 0.731 234.130203 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010141236 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141236 SCANS=11512 44.017948 1.073 146.023987 1.023 173.528824 1.083 189.066132 100.0 208.113571 10.227 396.172729 56.202999 END IONS BEGIN IONS TITLE=CCMSLIB00010141237 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141237 SCANS=11513 47.267303 0.266 145.039948 0.498 146.023636 26.191999 146.034805 0.448 146.037079 0.266 173.52037 0.388 173.522888 0.396 189.025513 0.715 189.066071 100.0 189.106201 0.641 190.102921 0.642 208.113602 2.988 234.128952 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010141238 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141238 SCANS=11514 80.049164 0.558 90.033722 1.675 123.023933 0.903 145.039673 2.75 146.023575 100.0 146.050552 0.864 164.034164 0.669 171.055481 0.815 173.519745 0.429 189.066055 56.375 190.103577 0.777 208.113586 0.731 234.130203 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010141239 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141239 SCANS=11515 44.017948 1.073 146.023987 1.023 173.528824 1.083 189.066147 100.0 208.113571 10.227 396.172668 56.202999 END IONS BEGIN IONS TITLE=CCMSLIB00010141240 PEPMASS=396.172 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=MCE-DRUG NAME=Ketanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141240 SCANS=11516 47.267303 0.266 145.039948 0.498 146.023636 26.191999 146.034805 0.448 173.52037 0.388 189.025513 0.715 189.066071 100.0 189.106201 0.641 190.102921 0.642 208.113586 2.988 234.128952 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010141241 PEPMASS=364.227 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=MCE-DRUG NAME=153559-76-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27) INCHIAUX=SLXTWXQUEZSSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141241 SCANS=11517 40.470535 2.074 41.03854 2.573 52.018284 0.992 53.002132 1.438 55.054119 14.306 57.069756 1.952 63.022903 2.203 65.038597 1.069 69.069679 67.049004 69.074257 1.421 69.076378 1.491 74.015053 0.624 78.033783 1.059 80.049477 0.756 83.085312 3.156 86.015053 0.854 87.022865 2.205 89.038551 5.798 90.046371 3.969 91.054184 4.64 96.04435 1.626 98.015144 1.257 105.069839 3.482 108.044373 0.926 110.015106 0.935 111.022888 1.716 111.116707 5.396 115.054245 1.253 116.049461 3.717 117.057281 23.179001 117.06987 1.192 118.065079 6.646 119.085548 1.556 122.015038 3.002 123.022858 1.632 124.039307 1.546 128.062073 2.478 129.069901 1.502 130.077728 0.813 131.085648 1.996 133.101288 1.33 134.060349 2.688 137.038589 0.774 137.04715 2.895 139.054367 1.134 141.069916 2.91 142.077713 2.287 143.085464 2.212 145.101288 2.22 148.039337 5.782 149.713257 0.785 149.715393 3.5 149.717941 1.778 150.046448 2.162 150.055023 1.377 152.062042 1.305 153.069839 1.676 154.049881 1.147 155.085648 0.725 157.101303 2.658 161.038666 2.362 161.047256 1.13 162.0466 3.143 162.055054 40.907001 163.054306 14.337 164.049591 2.441 164.062134 3.52 165.070007 6.497 166.065247 1.301 167.073074 2.641 167.085464 1.92 169.064972 1.003 171.117508 1.25 173.520203 1.665 173.523544 2.039 173.525574 1.382 173.527008 1.796 174.055573 1.287 176.062057 0.703 177.069931 0.669 178.065308 1.32 178.07782 0.808 180.080841 1.049 189.057236 0.83 189.070084 0.693 190.065125 1.492 191.073044 3.592 192.080887 2.085 193.088715 1.59 202.065125 2.046 203.073059 2.435 204.080948 16.82 205.088776 12.117 206.096603 4.526 207.104385 0.677 210.091629 0.681 211.063095 0.922 216.080978 2.172 217.088837 5.316 218.09668 11.664 219.104507 5.314 220.075775 0.771 220.112381 4.67 221.12027 1.389 222.091583 1.2 223.099365 0.641 224.07077 2.565 225.078918 8.051 228.080933 0.813 230.096863 0.737 232.112457 3.681 233.120331 0.974 234.128082 1.256 235.062988 2.507 236.070831 1.529 236.107208 2.388 237.078705 4.229 238.086792 11.963 248.070801 9.885 249.078644 7.089 250.086502 17.177 250.122833 0.722 251.09433 12.392 252.102509 6.341 253.110123 2.816 254.118103 5.605 261.078552 0.973 262.086456 5.544 263.094269 3.799 264.102142 39.636002 265.110016 47.912998 266.11795 33.449001 274.086487 0.644 276.102631 1.338 278.118042 23.65 279.125946 29.874001 280.133728 40.115002 292.134033 2.183 293.141327 2.368 294.149536 37.493 295.156952 2.764 308.166046 3.816 334.182556 1.372 364.227051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141242 PEPMASS=364.227 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=MCE-DRUG NAME=153559-76-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27) INCHIAUX=SLXTWXQUEZSSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141242 SCANS=11518 40.470535 2.074 41.03854 2.573 53.002132 1.438 55.054119 14.306 57.069756 1.952 69.069679 67.049004 69.074257 1.421 69.076378 1.491 83.085312 3.156 91.054008 2.07 105.069763 3.482 111.116707 5.396 117.057167 6.367 118.065033 5.227 119.085548 1.556 124.0392 1.546 131.085785 1.996 133.101288 1.33 134.060913 1.303 143.085327 2.212 145.101334 1.618 148.039368 5.782 150.055008 1.377 157.101349 2.658 162.055161 13.011 171.117508 1.25 173.520203 1.665 173.527817 1.796 174.055573 1.287 225.079041 8.051 238.08699 11.963 250.086853 2.598 251.09465 7.835 252.102753 6.341 253.110123 2.816 254.118103 5.605 264.102814 8.014 265.110504 13.821 266.118469 11.34 278.118744 6.445 279.126465 12.035 280.134186 15.242 292.134216 2.183 294.150085 18.294001 295.156982 2.764 308.166046 3.816 334.182556 1.372 364.227051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141243 PEPMASS=364.227 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=MCE-DRUG NAME=153559-76-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27) INCHIAUX=SLXTWXQUEZSSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141243 SCANS=11519 41.03854 3.837 53.002132 2.145 55.054119 21.337 57.069756 2.911 69.069679 100.0 69.074257 2.119 69.076378 2.224 83.085312 4.707 91.054008 3.088 105.069763 5.194 111.116707 8.049 117.057167 9.496 118.065033 7.796 119.085548 2.321 124.0392 2.306 131.085785 2.976 133.101288 1.983 134.060913 1.943 143.085327 3.299 145.101334 2.413 148.039368 8.623 150.055008 2.054 157.101349 3.964 162.055161 19.405001 171.117508 1.865 173.520203 2.483 173.528885 2.012 174.055573 1.92 225.079041 12.008 238.08699 17.841999 250.086853 3.874 251.09465 11.686 252.102753 9.458 253.110123 4.2 254.118103 8.359 264.102814 11.953 265.110504 20.613001 266.118469 16.913 278.118744 9.613 279.126465 17.948999 280.134186 22.733 292.134216 3.256 294.150085 27.284 295.156982 4.123 308.166046 5.691 334.182556 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010141244 PEPMASS=364.227 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=MCE-DRUG NAME=153559-76-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27) INCHIAUX=SLXTWXQUEZSSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141244 SCANS=11520 40.470535 2.074 173.527023 1.796 364.227051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141245 PEPMASS=364.227 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=MCE-DRUG NAME=153559-76-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27) INCHIAUX=SLXTWXQUEZSSTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141245 SCANS=11521 41.038544 3.837 53.002132 2.145 55.054134 20.837 57.069748 2.911 69.069702 100.0 69.074257 2.119 83.08532 4.707 91.053986 3.088 105.069748 5.194 111.116791 8.049 117.057228 9.496 118.065071 7.796 124.039116 2.013 131.085922 2.166 133.101257 1.925 134.060959 1.875 143.085281 2.976 145.101547 2.402 148.039444 8.623 150.055008 2.054 157.101074 3.964 162.055222 18.1 171.117508 1.865 173.528885 2.012 174.055573 1.92 225.079071 12.008 238.087051 17.841999 250.086807 3.667 251.094772 11.686 252.102737 9.458 253.110107 3.718 254.118011 7.201 264.102905 11.953 265.110474 20.613001 266.11853 16.629999 278.11853 9.43 279.126465 17.948999 280.134308 22.733 292.13446 2.565 294.150177 23.073 295.157013 4.123 308.165894 5.539 334.182556 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010141246 PEPMASS=433.052 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=MCE-DRUG NAME=Padsevonil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 INCHIAUX=DCXFIOLWWRXEQH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141246 SCANS=11522 42.033928 0.328 43.041737 0.111 44.049568 0.356 45.033569 38.449001 45.037155 0.397 48.024464 0.377 48.115498 0.327 48.118294 0.293 48.984035 0.986 51.004143 0.984 53.038677 0.161 57.013569 0.487 59.029209 0.952 62.504356 0.243 62.506657 0.122 63.994873 0.188 65.01976 0.109 65.038612 1.452 66.015015 0.329 67.041672 0.185 67.054245 0.542 68.0495 7.896 69.033478 0.225 69.05732 5.499 71.029167 0.215 72.08078 0.36 74.999634 6.856 77.019753 2.58 80.049507 1.035 81.057411 0.154 82.065163 1.41 83.029175 7.259 84.037033 0.429 85.04483 1.754 86.040039 0.199 87.024086 0.242 89.019775 2.038 91.035515 0.107 91.054253 0.345 92.049538 0.72 92.990097 0.463 93.05735 0.363 96.04451 0.112 98.040108 0.485 98.999672 0.136 101.015244 0.176 101.039803 0.151 102.994545 5.048 103.035416 5.346 104.026176 0.166 105.051155 0.158 107.085526 0.475 108.089005 0.262 110.060066 0.576 111.047981 0.336 112.055756 4.857 113.039871 0.189 113.063606 0.611 115.035439 0.191 119.005898 1.861 119.085548 1.851 120.088867 1.153 121.0215 0.181 123.0354 0.175 124.996468 3.3 128.02623 0.331 128.991898 0.164 130.046341 1.093 131.030457 0.409 132.062027 5.422 134.016785 1.297 135.08046 0.558 137.083679 1.271 140.050751 0.337 146.016953 0.271 147.000839 0.559 148.032471 2.376 149.712036 0.262 149.715744 0.386 149.718018 0.363 160.056961 1.743 164.070786 1.591 166.023102 0.783 167.007263 1.77 168.030457 0.147 168.038803 24.323 173.517899 0.27 173.521973 0.321 173.524307 0.39 173.52858 0.357 176.027557 0.637 181.004105 0.419 191.996628 0.125 193.004211 0.225 193.096893 0.25 195.991028 0.512 196.023041 0.18 196.033722 87.072998 196.044479 0.198 196.075684 0.688 196.087875 0.256 200.029083 0.553 205.999985 0.348 227.040237 0.373 228.024399 0.287 232.0354 5.186 238.025497 0.682 246.014648 1.272 249.964706 0.603 249.976898 0.385 250.006271 0.124 250.010681 0.33 250.013657 0.279 250.025848 100.0 250.038132 0.26 250.041245 0.354 250.073593 0.537 250.086426 0.731 250.10437 0.263 264.02478 0.395 269.07251 0.238 270.079956 0.708 283.087463 0.242 313.098633 1.381 345.125122 1.304 413.046112 1.047 433.052399 15.451 END IONS BEGIN IONS TITLE=CCMSLIB00010141247 PEPMASS=433.052 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=MCE-DRUG NAME=Padsevonil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 INCHIAUX=DCXFIOLWWRXEQH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141247 SCANS=11523 44.049568 0.301 45.033573 37.548 45.037155 0.397 48.024433 0.286 48.115498 0.327 48.118294 0.293 62.504356 0.243 65.038551 0.455 67.054222 0.442 68.049461 2.446 69.033478 0.225 69.05732 1.559 72.08078 0.36 74.999527 0.766 77.019653 0.377 82.065147 0.827 83.029137 1.376 85.044823 1.161 89.019775 0.407 92.049606 0.485 92.989815 0.231 102.994522 3.798 103.035378 2.641 107.085526 0.475 108.089005 0.262 110.059937 0.36 112.055748 3.599 113.063591 0.238 119.005867 1.346 119.085556 1.851 120.088867 1.153 124.996429 1.908 128.02626 0.285 130.04631 1.093 131.030563 0.409 132.062012 5.422 134.016724 1.297 135.08046 0.558 137.083679 1.271 140.050766 0.337 146.017029 0.271 147.000824 0.559 148.032471 2.376 149.71875 0.3 160.0569 1.341 164.070786 1.591 166.023071 0.783 167.007294 1.77 168.038773 24.141001 173.517899 0.27 173.529007 0.357 176.027466 0.445 181.004105 0.419 193.004211 0.225 193.096893 0.25 195.991028 0.512 196.033707 87.072998 196.075684 0.688 196.087875 0.256 200.029083 0.553 206.000031 0.348 227.040237 0.373 228.024399 0.287 232.035416 5.186 238.025497 0.682 246.014648 1.272 249.964706 0.603 249.976898 0.385 250.025803 100.0 250.073593 0.537 250.086426 0.731 250.10437 0.263 264.02478 0.395 269.07251 0.238 270.079956 0.708 283.087463 0.242 313.098633 1.381 345.125122 1.304 413.046112 1.047 433.052399 15.451 END IONS BEGIN IONS TITLE=CCMSLIB00010141248 PEPMASS=433.052 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=MCE-DRUG NAME=Padsevonil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 INCHIAUX=DCXFIOLWWRXEQH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141248 SCANS=11524 44.049568 0.801 45.033573 100.0 45.035561 1.136 45.037155 1.058 45.038136 0.808 48.024433 0.763 65.038551 1.213 67.054222 1.178 68.049461 6.516 69.033478 0.598 69.05732 4.151 72.08078 0.959 74.999527 2.039 77.019653 1.003 82.065147 2.203 83.029137 3.665 85.044823 3.091 89.019775 1.084 92.049606 1.292 92.989815 0.616 102.994522 10.114 103.035378 7.035 107.085526 1.266 108.089005 0.697 110.059937 0.958 112.055748 9.585 113.063591 0.635 119.005867 3.585 119.085533 2.703 120.088852 1.58 124.996429 5.081 128.02626 0.759 130.04631 2.91 131.030563 1.089 132.062012 14.439 134.016754 3.455 137.083679 3.384 140.050766 0.898 146.017029 0.721 147.000824 1.489 148.032471 6.327 160.056946 3.501 164.070709 4.238 166.023071 2.085 167.007202 4.715 168.038788 64.293999 173.517761 0.719 176.027313 1.185 181.004105 1.117 193.004211 0.6 193.096893 0.666 196.033722 23.447001 200.029083 1.473 206.000031 0.927 227.040237 0.993 232.0354 3.826 238.025497 1.816 246.014755 1.71 250.025787 92.324997 264.024445 0.599 269.07251 0.634 270.079956 1.884 END IONS BEGIN IONS TITLE=CCMSLIB00010141249 PEPMASS=433.052 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=MCE-DRUG NAME=Padsevonil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 INCHIAUX=DCXFIOLWWRXEQH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141249 SCANS=11525 45.033596 1.188 62.504356 0.243 119.08551 1.628 120.08873 0.768 132.062012 0.256 134.016632 0.333 135.080383 0.491 160.056854 1.341 164.070969 0.682 167.007721 0.346 168.038712 7.915 173.529007 0.357 176.027756 0.251 195.990875 0.512 196.0336 87.072998 196.075607 0.688 196.087875 0.256 228.024399 0.287 232.035324 5.186 246.014603 1.272 249.964294 0.603 249.976898 0.385 250.025665 100.0 250.073593 0.537 250.086426 0.731 250.10437 0.263 264.024994 0.395 283.087463 0.242 313.098297 1.381 345.124878 0.391 413.045807 0.928 433.051575 3.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141250 PEPMASS=433.052 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=MCE-DRUG NAME=Padsevonil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 INCHIAUX=DCXFIOLWWRXEQH-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141250 SCANS=11526 48.115498 0.513 48.118294 0.46 119.085617 2.901 120.088959 1.807 135.080536 0.875 149.71875 0.47 168.039108 1.445 173.518051 0.421 195.991196 0.771 196.033859 100.0 196.075836 0.543 232.035629 3.751 249.965408 0.551 250.026138 73.087997 313.09964 0.705 345.125183 2.043 413.046387 1.64 433.052582 24.212 END IONS BEGIN IONS TITLE=CCMSLIB00010141251 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141251 SCANS=11527 42.033916 0.74 43.017948 8.529 44.049519 1.272 54.033733 2.862 56.049477 4.362 59.015312 0.933 59.018738 0.949 63.022984 1.045 65.038597 21.194 68.036781 1.98 69.044556 8.765 70.065109 7.408 71.06028 8.642 72.983963 2.727 79.054276 3.01 81.044586 33.884998 82.052406 100.0 82.057724 1.802 82.061234 1.651 83.060265 2.56 86.059959 5.953 88.030754 0.968 89.038628 1.488 91.05426 2.91 94.041405 0.843 95.049156 1.681 96.983986 0.959 98.999687 0.713 103.054268 1.405 105.069916 0.771 106.065216 0.832 107.04921 1.421 111.044113 7.129 112.075706 30.398001 113.038666 0.498 113.071106 0.768 115.054306 4.028 117.057343 1.371 117.069855 1.615 118.065155 2.801 120.044449 21.563999 120.080887 2.449 121.03968 4.476 121.052284 0.992 122.060135 5.879 122.999664 25.139999 125.015404 0.634 126.994644 0.593 127.050102 1.51 128.062119 0.879 129.010269 0.853 129.069931 1.124 130.06514 1.733 131.04921 1.416 131.073151 1.882 132.057083 0.89 132.08078 1.47 134.060089 6.112 135.067932 18.795 136.075806 10.86 139.006058 0.525 141.010269 0.593 142.06543 0.64 143.07309 1.053 144.080902 5.579 145.064957 1.076 145.088669 1.807 146.060089 2.856 146.096481 6.706 146.97641 1.127 147.0681 0.584 148.07576 20.110001 149.015381 1.193 149.713348 1.443 149.7164 1.822 149.718384 0.914 150.0233 2.31 156.081024 1.246 157.968628 13.346 158.060318 0.504 158.096512 2.72 158.976471 9.316 159.067764 1.193 160.075851 1.894 162.09137 1.286 162.971497 0.573 163.031174 1.755 163.123077 2.052 167.02626 3.156 167.081772 14.301 169.968826 6.652 172.07605 3.531 172.955902 8.827 172.967194 1.433 173.083572 1.02 173.521988 1.876 173.524033 1.972 173.52594 2.013 173.529907 1.368 174.091675 17.674999 174.971542 2.078 176.094589 0.928 177.079056 0.579 177.1026 27.889 178.086411 0.977 178.11055 5.653 184.992355 7.233 185.963669 24.509001 186.971878 1.536 188.107285 1.369 189.139191 3.204 192.102386 3.419 200.107483 2.466 202.966431 1.817 203.037903 4.054 204.102859 1.159 205.098083 1.293 205.133835 1.184 209.036926 4.152 215.118332 1.123 216.102448 12.048 216.126053 1.397 217.134109 31.709999 218.117981 1.515 219.113373 25.795 220.121216 16.798 234.113556 3.908 235.144806 7.324 238.006607 7.056 244.005981 26.861 247.063705 2.184 247.144867 1.052 255.009369 18.42 259.145447 2.199 267.009521 6.755 268.018188 1.721 281.02597 1.123 282.033875 2.313 311.036224 1.52 489.147186 4.475 531.156067 38.488998 END IONS BEGIN IONS TITLE=CCMSLIB00010141252 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141252 SCANS=11528 44.049423 1.272 54.033733 2.862 56.049362 3.202 59.015312 0.933 59.018738 0.949 68.036781 1.98 69.044556 8.765 70.06498 7.408 71.060219 8.642 81.044586 33.884998 82.052406 100.0 82.057724 1.802 82.061234 1.651 83.060226 2.56 86.059914 5.953 107.049225 1.369 112.075592 29.410999 118.065186 1.059 120.044357 4.44 120.080887 2.449 122.060104 5.879 127.050102 1.51 130.065018 1.297 132.080734 1.47 134.059982 5.33 135.067902 18.795 136.075806 10.86 144.080933 5.579 145.088699 1.807 146.060059 2.856 146.096481 6.706 148.075745 20.110001 156.081146 1.246 158.096512 2.72 158.976471 9.316 159.067627 0.969 160.075882 1.894 162.09137 1.286 163.031174 1.755 163.123077 2.052 167.026276 3.156 167.081772 14.301 169.968826 6.652 172.07608 3.531 172.955978 8.225 173.083374 1.02 173.5271 2.013 173.529907 1.368 174.091766 17.674999 176.094406 0.928 177.102615 27.889 178.086411 0.977 178.11055 5.653 184.992401 7.233 185.963715 18.74 186.971878 1.536 188.107285 1.369 189.139191 3.204 192.102386 3.419 200.107513 2.466 202.9664 1.817 203.037903 4.054 204.102859 1.159 205.098083 1.293 205.133835 1.184 209.036926 4.152 215.118332 1.123 216.102539 8.102 216.125946 1.397 217.134277 21.062 219.113449 25.795 220.121216 16.798 234.113556 3.908 235.144806 7.324 238.006607 7.056 244.006134 26.861 247.063705 2.184 247.144867 1.052 255.009369 18.42 259.145447 2.199 267.009521 6.755 268.018188 1.721 281.02597 1.123 282.033875 2.313 311.036224 1.52 489.147186 4.475 531.156067 38.488998 END IONS BEGIN IONS TITLE=CCMSLIB00010141253 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141253 SCANS=11529 44.049423 1.272 54.033733 2.862 56.049347 3.202 68.036781 1.98 69.044556 8.765 70.064972 7.408 71.060211 8.642 81.044586 33.884998 82.052406 100.0 82.057724 1.802 82.061234 1.651 83.06015 2.56 86.059929 5.953 107.049225 1.369 112.075584 29.410999 118.065186 1.059 120.044357 4.44 120.080887 2.449 122.060135 5.879 127.050102 1.51 130.065018 1.297 132.080795 1.47 134.059967 5.33 135.067886 18.729 136.075806 10.86 144.080841 5.579 145.088776 1.807 146.060028 2.856 146.096497 6.706 148.07576 20.110001 156.081146 1.246 158.096512 2.72 158.976486 9.316 159.067627 0.969 160.075775 1.894 162.091278 1.216 163.031067 1.755 163.12323 2.052 167.026215 3.156 167.081848 14.301 169.968796 6.652 172.076157 2.8 172.955963 8.225 173.083374 1.02 173.529907 1.368 174.091736 17.674999 177.1026 27.889 178.086411 0.977 178.110535 4.338 184.99234 7.233 185.963715 18.74 186.971878 1.536 188.107178 1.273 189.139191 2.521 192.102203 3.419 200.107559 2.254 202.9664 1.817 203.037857 4.054 204.102859 1.159 205.133591 1.184 209.036438 1.206 216.102356 2.827 217.134293 7.573 219.113358 8.322 220.120956 2.206 234.114044 1.037 235.144562 1.938 238.006668 4.323 244.006241 7.563 247.063751 2.184 255.009293 13.272 267.009521 6.755 END IONS BEGIN IONS TITLE=CCMSLIB00010141254 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141254 SCANS=11530 59.015312 2.425 59.018738 2.465 173.527237 5.229 531.155823 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141255 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 INCHIAUX=XMAYWYJOQHXEEK-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141255 SCANS=11531 56.049416 1.327 69.044563 7.888 70.065025 2.529 71.060242 3.263 81.044579 13.757 82.052414 100.0 83.060318 2.682 86.059891 5.373 112.0756 28.775 122.059906 1.14 132.080643 1.391 134.060028 1.457 135.067932 24.028 136.075821 4.045 144.081192 2.344 145.088577 1.261 146.060104 1.981 146.096466 3.568 148.075729 10.802 158.976425 4.084 160.076111 1.117 162.091461 1.644 163.031311 1.709 163.122879 2.179 167.026413 1.791 167.081635 10.55 169.968979 1.584 172.076019 4.514 172.956009 3.69 173.526947 2.354 174.091797 15.809 176.094406 1.186 177.102631 21.968 178.11055 7.227 184.992508 4.548 185.96373 10.755 188.107391 1.75 189.139191 4.097 192.102661 2.815 200.107483 3.153 203.038025 1.91 204.102875 1.349 205.098083 1.653 205.134094 1.392 209.037064 5.308 215.118332 1.436 216.1026 10.358 216.125946 1.786 217.134262 26.926001 219.11348 32.978001 220.121246 21.475 234.113434 4.996 235.144867 9.363 238.006561 9.02 244.006104 34.34 247.063644 2.277 247.144867 1.345 255.009415 23.549 259.145447 2.812 267.009521 8.166 268.018188 2.201 281.02597 1.436 282.033875 2.958 311.036224 1.943 489.147186 5.721 531.157898 6.599 END IONS BEGIN IONS TITLE=CCMSLIB00010141256 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141256 SCANS=11532 41.038578 0.141 42.03381 1.616 43.029057 29.854 43.031219 0.91 43.033436 0.315 44.049454 4.469 44.051689 0.128 44.979305 0.471 45.987103 0.153 46.065109 19.080999 46.068493 0.448 46.994957 0.438 48.002884 0.201 55.029007 2.543 56.036823 4.216 57.044735 0.455 57.069832 0.398 57.934788 3.159 58.932518 0.158 59.930229 1.213 60.051468 0.334 60.055546 100.0 60.05901 2.771 60.062653 1.035 60.064693 0.401 60.06683 0.227 61.010551 0.544 61.927677 0.167 62.018421 0.584 62.98983 3.111 64.985741 0.142 68.024223 13.841 68.028328 0.282 68.030724 0.21 68.032806 0.176 70.039902 0.172 71.055214 0.41 71.060242 79.375999 71.064835 1.43 71.067261 1.489 71.069382 0.832 71.071991 0.287 71.074745 0.217 74.096413 0.302 74.92749 0.421 75.945473 0.059 77.940872 0.059 78.013306 3.321 79.021355 0.171 80.008949 0.151 80.024361 0.064 81.032196 0.076 85.050804 20.985001 85.056351 0.355 85.060127 0.381 85.062874 0.189 88.086861 18.285 88.092659 0.303 88.096687 0.283 88.099525 0.162 92.488892 0.181 92.989502 0.261 93.487648 0.512 93.992119 0.122 96.055672 0.487 98.961411 0.524 100.00058 0.175 100.501312 0.225 100.504562 0.627 100.956757 0.206 100.999138 0.354 101.005302 0.873 101.503212 1.477 102.003067 0.064 106.996902 0.148 108.016518 0.634 108.517235 1.058 109.015007 2.178 110.50882 0.119 113.082207 8.517 113.089867 0.14 115.954147 0.246 116.962692 0.121 116.971985 2.653 118.967438 1.05 120.523186 0.134 126.967506 0.064 130.108841 36.738998 130.117996 0.573 130.12645 0.261 130.131821 0.28 130.15921 0.888 133.964844 0.277 139.988144 0.57 149.716736 0.121 173.524185 0.06 END IONS BEGIN IONS TITLE=CCMSLIB00010141257 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141257 SCANS=11533 41.038578 0.141 42.033806 1.616 43.029057 29.854 43.031219 0.91 43.033436 0.315 44.049446 4.469 44.051689 0.128 44.979305 0.471 45.987103 0.153 46.065098 19.080999 46.068493 0.448 46.994957 0.438 48.002884 0.201 55.028999 2.543 56.036816 4.216 57.044598 0.179 57.069832 0.398 57.934731 3.075 58.932461 0.158 59.930161 1.213 60.051468 0.334 60.055546 100.0 60.05901 2.771 60.062653 1.035 60.064693 0.401 60.06683 0.227 61.010551 0.544 61.927677 0.167 62.018421 0.584 62.989819 3.111 64.985741 0.142 68.024178 13.841 68.028328 0.282 68.030724 0.21 68.032806 0.176 70.039787 0.172 71.055214 0.41 71.060234 79.375999 71.064835 1.43 71.067261 1.489 71.069382 0.832 71.071991 0.287 71.074745 0.217 74.096413 0.302 74.927422 0.421 78.013306 3.321 79.021355 0.171 80.008949 0.151 85.050804 20.985001 85.056351 0.355 85.060127 0.381 85.062874 0.189 88.086861 18.285 88.092659 0.303 88.096687 0.283 88.099525 0.162 92.488892 0.181 92.989502 0.261 93.487595 0.512 93.992119 0.122 96.055679 0.487 98.961395 0.524 100.00058 0.175 100.501312 0.225 100.504524 0.627 100.956696 0.206 100.998993 0.354 101.005333 0.873 101.503159 1.477 106.996902 0.148 108.016518 0.634 108.517235 1.058 109.014999 2.178 113.082191 8.517 113.089867 0.14 115.954147 0.246 116.962692 0.121 116.971992 2.653 118.96743 1.05 120.523186 0.134 130.108841 36.738998 130.117996 0.573 130.12645 0.261 130.131821 0.28 130.15921 0.888 133.964844 0.277 139.988144 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010141258 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141258 SCANS=11534 41.038578 0.177 42.033806 2.036 43.029045 37.611 43.031204 1.147 43.032291 0.819 43.033436 0.397 44.04945 5.63 44.051689 0.162 44.979305 0.593 45.987103 0.193 46.065075 24.038 46.067619 0.538 46.068764 0.564 46.069923 0.276 46.994961 0.551 55.028999 3.204 56.036808 5.312 57.044598 0.225 57.934715 3.874 58.932461 0.199 59.930138 1.528 60.055523 15.994 60.059021 0.421 60.060894 0.296 61.010567 0.463 61.927677 0.21 62.018402 0.232 62.989803 3.919 64.985741 0.179 68.02417 17.438 68.028328 0.355 68.030724 0.264 68.032806 0.222 71.055145 0.42 71.060204 100.0 71.06485 1.801 71.06723 1.875 71.069344 1.048 71.072006 0.361 71.074692 0.273 74.927452 0.531 78.01342 0.371 85.050743 5.727 88.086823 1.714 92.488892 0.228 92.989502 0.329 93.487595 0.645 93.992119 0.153 96.055603 0.614 100.00058 0.22 100.501312 0.283 100.998985 0.446 113.082047 0.602 116.971893 0.356 END IONS BEGIN IONS TITLE=CCMSLIB00010141259 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141259 SCANS=11535 43.029079 9.181 43.031284 0.228 43.032406 0.215 44.049423 0.397 46.065109 18.695 46.067631 0.403 46.068779 0.489 46.994949 0.344 48.002884 0.248 56.036987 0.181 57.069824 0.493 57.93475 1.495 59.93018 0.598 60.051456 0.413 60.055546 100.0 60.05901 2.28 60.060982 2.003 60.062687 0.823 60.064632 0.436 60.066853 0.281 61.010532 0.674 62.018436 0.654 62.98983 3.077 68.024223 2.68 70.039787 0.213 71.055267 0.507 71.060257 79.318001 71.064819 1.339 71.067284 1.546 71.06942 0.753 71.071968 0.321 71.074821 0.204 74.096573 0.204 74.927361 0.227 78.013283 2.654 85.050804 25.975 85.056343 0.4 85.060127 0.471 88.086861 21.094 88.092636 0.279 88.09668 0.33 96.055809 0.359 98.961304 0.649 100.50457 0.776 100.956696 0.255 100.999016 0.189 101.005287 1.08 101.503143 1.828 108.016647 0.346 108.517166 0.53 109.014969 1.117 113.082191 9.155 115.953972 0.304 116.971985 2.405 118.967407 1.034 130.108856 8.35 130.159332 0.239 133.964722 0.27 139.988358 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010141260 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141260 SCANS=11536 43.029099 2.431 46.065121 9.621 46.067596 0.261 46.068752 0.24 57.069839 0.331 57.93478 0.43 59.930252 0.189 60.051483 0.301 60.05555 100.0 60.05901 2.771 60.060932 1.661 60.06263 1.035 60.064751 0.401 60.066799 0.182 61.010563 0.463 62.018414 0.584 62.989838 1.538 68.024292 0.426 71.060272 33.112999 71.064812 0.744 71.067268 0.528 71.069389 0.359 74.096329 0.302 78.013313 3.321 79.021355 0.171 80.008949 0.151 85.050812 19.302999 85.056358 0.355 85.060135 0.305 85.062874 0.189 88.086868 18.285 88.092674 0.303 88.096703 0.283 88.099525 0.162 98.961685 0.164 100.504387 0.222 101.00547 0.28 101.503189 0.654 106.996902 0.148 108.016464 0.634 108.517265 1.058 109.015007 2.178 113.082207 8.517 113.089867 0.14 115.954422 0.163 116.962692 0.121 116.972008 2.653 118.967445 1.05 120.523186 0.134 130.108841 36.738998 130.117996 0.573 130.12645 0.261 130.131821 0.28 130.15918 0.888 133.964951 0.277 139.988098 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010141261 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141261 SCANS=11537 41.038673 0.955 42.033916 1.002 44.049553 30.636999 45.033546 0.77 50.015194 0.402 51.023003 2.088 53.013477 0.175 53.038647 0.265 55.054249 24.216999 56.049515 0.535 56.964836 0.912 61.010395 0.337 62.015144 0.305 63.022961 2.4 65.038605 24.202999 67.054092 0.989 69.069855 2.375 70.065155 0.461 72.080742 16.073999 73.028328 0.681 77.038635 0.555 79.054192 0.822 81.069809 4.537 83.08551 10.453 83.087784 0.183 84.959656 1.702 89.038643 0.262 90.046371 0.213 91.046875 0.383 91.050735 0.183 91.054207 100.0 91.056885 0.683 91.060547 1.084 91.064331 1.717 91.0672 0.854 91.071342 0.437 95.049171 0.639 95.08551 6.943 100.096588 0.275 100.112114 63.233002 100.11515 0.797 100.118927 0.265 100.124176 0.524 102.046463 0.374 103.05426 0.427 105.033562 0.284 105.069893 12.945 115.054268 1.404 116.107025 0.402 117.069939 2.841 118.041466 0.296 118.122665 3.219 131.085663 0.728 149.05983 0.359 149.713348 0.151 149.715118 0.583 162.067505 0.281 162.973831 0.486 163.068146 0.19 163.075516 32.744999 163.082886 0.242 173.132812 20.110001 173.523895 0.452 173.526489 0.131 173.532333 0.227 180.984756 0.407 245.153931 33.311001 245.168945 0.229 318.243225 34.569 END IONS BEGIN IONS TITLE=CCMSLIB00010141262 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141262 SCANS=11538 44.049385 4.673 45.033386 0.312 55.054062 6.063 61.010395 0.337 65.038391 0.71 67.05397 0.989 69.069756 1.242 72.080582 7.224 73.028107 0.396 79.054008 0.445 81.069763 4.537 83.085335 3.13 84.959526 0.783 91.046875 0.383 91.054062 100.0 91.060547 1.084 91.064331 1.717 91.0672 0.854 91.071342 0.437 95.085457 6.943 100.096588 0.275 100.112076 43.862999 100.119278 0.265 100.124176 0.524 105.069862 12.945 116.107025 0.402 117.069923 2.633 118.122665 3.219 131.085693 0.728 149.714249 0.574 162.067154 0.267 162.973892 0.486 163.075531 15.832 173.132812 20.110001 173.523178 0.452 173.532333 0.227 180.984756 0.407 245.153976 19.297001 318.243225 34.569 END IONS BEGIN IONS TITLE=CCMSLIB00010141263 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141263 SCANS=11539 44.049362 4.673 45.033386 0.312 55.054062 6.063 61.010395 0.337 65.038391 0.71 67.05397 0.989 69.069672 1.242 72.080551 7.224 73.028107 0.396 79.054008 0.445 81.069664 4.537 83.085289 3.13 84.959526 0.783 91.046875 0.383 91.054016 100.0 91.060905 1.084 91.064331 1.717 91.0672 0.854 91.071342 0.437 95.085335 6.338 100.111877 13.658 105.069756 10.149 117.069809 2.633 118.122467 0.957 131.085571 0.728 162.067154 0.267 163.075531 13.029 173.133331 0.283 173.532333 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010141264 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141264 SCANS=11540 44.049606 1.09 69.069916 1.497 72.080711 3.176 81.06987 7.066 83.08577 0.786 91.054237 49.554001 91.059456 0.801 95.085541 15.828 100.096588 0.627 100.112091 100.0 100.120018 0.537 100.124176 1.195 105.069923 29.511999 116.107025 0.916 117.070061 3.481 118.122673 7.34 131.086014 0.657 162.974045 1.107 163.075531 36.095001 173.132812 45.848 180.984421 0.911 245.154007 43.993 318.243256 18.559 END IONS BEGIN IONS TITLE=CCMSLIB00010141265 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141265 SCANS=11541 72.080765 0.893 81.069977 1.898 91.054298 9.607 95.085564 3.861 100.112137 88.126999 100.118622 0.767 105.069954 10.389 117.070213 0.827 118.122757 6.095 149.714249 1.66 162.973587 0.755 163.075485 6.818 173.132797 39.653999 173.523178 1.307 180.985092 1.178 245.153946 46.386002 318.243195 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141266 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141266 SCANS=11542 44.049355 4.673 45.033386 0.312 55.054054 6.063 61.010395 0.337 65.038391 0.71 67.05397 0.989 69.069664 1.242 72.080536 7.224 73.028107 0.396 79.054008 0.445 81.069656 4.537 83.085289 3.13 84.959511 0.783 91.046875 0.383 91.054008 100.0 91.060997 1.084 91.064331 1.717 91.0672 0.854 91.071342 0.437 95.085327 6.338 100.11187 13.658 105.069748 10.149 117.069809 2.633 118.122467 0.957 131.085571 0.728 162.067154 0.267 163.075531 13.029 173.133331 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010141267 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141267 SCANS=11543 44.049606 1.09 69.069916 1.497 72.080765 3.176 81.069893 7.066 83.08577 0.786 91.05426 49.554001 91.059456 0.801 95.085571 15.828 100.096588 0.627 100.112114 100.0 100.124176 1.195 105.069946 29.511999 116.107025 0.916 117.070045 3.481 118.122688 7.34 131.086014 0.657 162.974045 1.107 163.075531 36.095001 173.132797 45.848 180.984421 0.911 245.153915 43.993 318.243134 18.559 END IONS BEGIN IONS TITLE=CCMSLIB00010141268 PEPMASS=318.243 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=MCE-DRUG NAME=drofenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 INCHIAUX=AGJBLWCLQCKRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141268 SCANS=11544 72.080765 0.893 81.070091 1.898 91.054337 9.607 95.085655 3.861 100.11219 88.126999 105.070015 10.389 117.070213 0.827 118.12281 6.095 149.714249 1.66 163.075562 6.818 173.132874 39.653999 180.985092 1.178 245.154068 46.386002 318.243347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141269 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141269 SCANS=11545 41.038696 0.354 44.049564 2.765 44.979439 1.204 50.015194 0.174 51.02301 0.397 52.018261 5.659 55.054337 0.324 55.934319 0.36 58.995083 0.306 61.010551 0.997 62.018433 0.934 63.023056 0.257 67.054153 0.651 68.979416 0.567 69.069763 0.725 72.080704 1.509 73.028412 0.338 73.513863 0.16 74.015137 0.186 75.022995 0.162 76.030769 0.263 77.038651 0.462 78.033875 1.459 79.021088 2.374 81.026169 0.22 81.069771 0.779 87.022995 0.539 89.038628 0.235 91.054199 2.704 92.979416 0.213 95.04921 0.348 96.044426 1.12 98.015213 0.382 99.023026 0.226 100.112061 7.207 100.114159 0.167 102.046432 0.452 105.070015 0.292 111.023018 0.257 112.039299 0.267 113.03875 0.176 115.054329 1.021 117.069977 0.864 125.038727 0.314 126.046478 0.49 127.054352 1.204 128.062103 1.344 129.069931 2.936 135.023026 0.271 137.038681 0.23 139.054352 0.676 140.034317 0.858 140.049667 0.465 141.069992 0.287 143.085526 0.569 145.064972 1.942 147.026428 0.598 149.038727 0.504 149.70256 0.209 149.708755 0.33 149.711075 0.333 149.713821 0.701 149.715836 1.052 149.719269 0.396 149.725143 0.298 149.73288 0.168 150.0466 3.363 151.054398 1.098 152.049667 0.394 152.06218 1.337 153.070007 1.079 154.077774 0.166 155.060547 0.723 159.026459 0.287 161.038834 1.497 162.046661 0.705 163.054459 3.296 163.075562 0.955 164.049652 0.804 164.062302 0.654 165.070099 0.788 166.065399 0.212 167.04924 0.172 167.072952 0.179 168.925217 0.999 169.010895 0.586 169.065079 2.062 170.018661 0.374 170.06044 0.182 171.02652 16.660999 171.11702 3.354 172.034332 1.646 173.042191 0.288 173.517166 0.337 173.523483 0.498 173.525467 0.47 173.527145 0.451 174.046722 1.306 175.04187 0.442 175.05452 0.51 176.049835 0.533 176.062332 3.006 177.057617 2.004 177.070145 0.338 178.065384 2.243 178.077866 0.417 179.060776 0.422 179.073303 0.286 180.080948 0.945 184.034378 0.272 185.042236 0.493 185.928391 0.433 186.935745 1.936 187.057877 0.602 188.062393 0.23 189.057632 0.174 189.070099 0.874 190.065353 0.447 191.073181 0.838 195.026581 0.408 196.075882 0.505 196.920013 0.64 197.042175 3.108 197.9104 0.738 198.037415 0.222 199.057785 0.165 201.057816 0.156 202.065414 0.358 203.073212 0.61 203.938797 0.398 204.0811 2.757 205.088989 0.406 206.060226 0.176 206.096695 0.621 207.026505 0.334 208.034485 1.157 209.029678 0.325 209.041931 0.182 210.037552 0.444 211.063278 0.223 212.053116 0.198 212.897003 0.525 214.065598 1.226 215.073318 2.873 216.081207 2.93 217.088974 3.519 218.096817 0.558 220.034637 0.245 221.02977 0.192 221.042358 2.25 222.037552 3.034 222.050171 0.482 222.091705 0.227 223.045319 7.306 223.057693 0.275 223.063141 0.561 224.053238 0.728 224.07103 7.21 227.089218 0.391 228.081223 0.229 228.929199 0.441 229.089188 0.223 229.936295 0.343 230.096893 0.393 230.908401 0.428 231.104782 0.346 232.112381 0.248 233.029816 4.992 233.083923 0.409 234.037704 1.436 235.045425 2.817 235.063217 0.388 236.053284 0.706 237.060867 0.188 237.079208 0.161 240.04776 0.777 243.137863 0.513 245.929626 0.367 246.037628 1.28 246.938828 1.122 247.045395 3.352 248.053207 8.581 248.070938 0.947 249.060989 2.71 249.078384 0.181 250.068787 2.415 250.086533 1.573 252.084595 0.338 254.026978 0.895 255.034988 0.275 256.04303 0.84 260.070801 0.337 261.078705 5.161 262.032593 0.285 262.068939 0.292 262.086609 1.639 263.094604 0.377 263.941376 0.415 264.084442 0.273 264.102356 0.484 266.026978 0.159 266.06369 1.703 267.035278 1.059 268.043121 3.852 268.079376 0.338 273.926544 2.731 274.086731 0.778 275.094421 0.409 276.048218 0.341 276.102386 8.808 279.035309 1.232 280.043182 3.736 280.115997 0.238 281.051086 0.66 291.936798 1.101 292.043274 1.465 293.050995 1.765 294.033844 0.169 294.039368 0.49 294.043152 0.361 294.058807 67.682999 294.074341 0.326 294.078217 0.402 296.074463 8.006 296.110718 0.176 308.074432 9.93 309.082214 5.094 316.227112 2.356 324.070374 0.186 324.076416 0.184 324.083008 0.725 324.088013 0.605 324.096527 1.166 324.105652 100.0 324.123535 0.417 324.128082 0.707 324.195007 0.445 352.136719 56.166 END IONS BEGIN IONS TITLE=CCMSLIB00010141270 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141270 SCANS=11546 44.979305 0.643 55.934319 0.544 61.010551 1.505 62.018433 1.41 67.054153 0.983 69.069595 1.0 72.080513 0.872 73.028412 0.51 79.021088 3.585 81.069771 1.177 91.054138 4.083 100.112015 4.591 129.069855 3.54 143.085388 0.76 163.075562 1.442 168.925217 1.508 171.026245 0.655 171.11705 3.083 172.034225 0.712 173.517166 0.509 173.522812 0.689 173.527145 0.681 180.080414 0.624 185.928391 0.653 186.935745 2.924 196.920013 0.966 197.9104 1.115 203.938797 0.601 212.897003 0.793 222.037476 2.38 223.045197 7.711 224.071182 6.306 228.929199 0.667 229.936295 0.519 230.908401 0.647 240.047485 1.173 243.137863 0.774 245.929626 0.554 246.938828 1.693 254.026276 0.883 256.042908 0.753 261.07901 0.613 263.941376 0.627 267.0354 0.965 268.043121 5.817 273.926544 4.124 276.102325 6.036 280.043121 1.27 281.051422 0.507 291.936798 1.663 294.058868 48.488998 296.074493 10.389 308.074646 5.409 309.082184 5.087 316.227112 3.557 324.105804 100.0 324.195007 0.672 352.136719 84.808998 END IONS BEGIN IONS TITLE=CCMSLIB00010141271 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141271 SCANS=11547 44.979305 1.326 55.934319 1.122 61.010429 3.104 62.01833 2.908 67.054047 1.802 69.069595 2.063 72.080513 1.799 79.021011 5.979 81.069626 2.426 91.054024 8.421 100.111839 5.051 129.069702 7.3 143.085388 1.567 163.075119 2.028 168.924911 3.111 171.026245 1.351 171.11676 1.981 172.034225 1.469 173.517166 1.05 173.521881 1.114 180.080414 1.286 185.928619 1.348 186.935577 6.03 196.920074 1.383 197.910126 1.589 203.938797 1.239 212.896576 1.635 222.037476 4.907 223.045212 15.903 224.071106 13.005 240.047485 2.42 254.026276 1.822 256.042908 1.552 261.07901 1.264 267.0354 1.99 268.042999 11.996 276.102325 12.448 280.043121 2.619 281.051422 1.047 294.058838 100.0 296.074463 21.426001 308.074677 11.156 309.082153 10.491 324.105835 81.660004 END IONS BEGIN IONS TITLE=CCMSLIB00010141272 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141272 SCANS=11548 79.020844 1.849 100.111671 1.978 171.116898 0.69 173.526138 0.745 229.936295 0.612 246.938599 1.997 263.941376 0.739 273.926544 4.863 291.936798 1.961 316.227112 4.194 324.105804 5.455 352.136719 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141273 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141273 SCANS=11549 61.010719 1.099 62.018589 0.903 67.054245 0.983 73.028412 0.51 79.021255 3.585 81.069962 0.917 91.054337 2.464 100.112236 4.591 129.070038 2.776 163.075867 1.442 168.925766 0.806 171.117172 3.083 173.523544 0.689 173.528076 0.681 185.928116 0.529 186.936066 1.449 196.919983 0.966 197.910583 1.115 212.897461 0.765 223.045135 2.11 224.071625 1.147 228.929199 0.667 230.908401 0.647 243.137863 0.774 245.929626 0.554 246.939377 0.69 268.043396 3.013 276.102356 0.838 294.05896 8.08 296.074646 2.817 308.074463 0.646 309.082214 3.059 324.105804 100.0 324.195007 0.672 352.136841 8.882 END IONS BEGIN IONS TITLE=CCMSLIB00010141274 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141274 SCANS=11550 44.979305 1.326 55.934319 1.122 61.010429 3.104 62.01833 2.908 67.054047 1.802 69.069595 2.063 72.080513 1.799 79.021011 5.979 81.069626 2.426 91.054024 8.421 100.111839 5.051 129.069702 7.3 143.085388 1.567 163.075119 2.028 168.924957 3.111 171.026245 1.351 171.11676 1.981 172.034225 1.469 173.521881 1.114 180.080414 1.286 185.928619 1.348 186.935623 6.03 196.920074 1.383 197.910126 1.589 203.938797 1.239 212.896576 1.635 222.037445 4.907 223.045242 15.903 224.071136 13.005 240.047485 2.42 254.026276 1.822 256.042908 1.552 261.07901 1.264 267.0354 1.99 268.04303 11.996 276.102478 12.448 280.043121 2.619 281.051422 1.047 294.058899 100.0 296.074493 21.426001 308.074646 11.156 309.082214 10.491 324.105896 81.660004 END IONS BEGIN IONS TITLE=CCMSLIB00010141275 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141275 SCANS=11551 79.020844 1.849 100.111671 1.978 171.116898 0.69 229.936295 0.612 246.938599 1.997 263.941376 0.739 273.926422 4.863 291.936798 1.961 316.227112 4.194 324.105774 5.455 352.136658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141276 PEPMASS=352.137 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=MCE-DRUG NAME=tazarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141276 SCANS=11552 61.010719 1.099 62.018589 0.903 67.054245 0.983 73.028412 0.51 79.021332 3.585 81.069962 0.917 91.054337 2.464 100.112236 4.591 129.070038 2.776 163.075867 1.442 168.925766 0.806 171.117172 3.083 173.523544 0.689 185.928116 0.529 186.936066 1.449 196.919983 0.966 197.910583 1.115 212.897461 0.765 223.045273 2.11 224.071625 1.147 228.929199 0.667 230.908401 0.647 243.137863 0.774 245.929626 0.554 246.939377 0.69 268.043427 3.013 276.102356 0.838 294.059052 8.08 296.074524 2.817 308.074463 0.646 309.082092 3.059 324.105804 100.0 324.195007 0.672 352.136841 8.882 END IONS BEGIN IONS TITLE=CCMSLIB00010141280 PEPMASS=836.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CABAZITAXEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 INCHIAUX=BMQGVNUXMIRLCK-OAGWZNDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141280 SCANS=11556 51.022995 33.036999 77.038597 28.517 79.054184 24.759001 91.054153 87.847 93.069511 26.145 95.049072 73.968002 102.046463 6.126 103.054253 11.219 105.033394 95.625999 105.069832 76.529999 115.054298 9.379 119.049309 17.577 119.08548 18.718 121.064583 22.032 133.064743 45.120998 133.101196 19.231001 135.080551 15.454 136.075943 13.447 141.069748 6.372 149.714279 14.244 149.716904 19.820999 152.062195 10.413 155.085831 18.674999 161.096085 13.72 163.054321 10.985 165.070068 16.941999 165.091019 23.521999 165.127243 18.392 166.07782 8.842 167.086014 13.063 173.519318 34.819 173.522995 43.646 173.526199 30.906 173.528503 36.949001 177.055298 19.1 178.077988 9.134 179.085815 17.773001 180.065506 14.244 181.10144 10.898 182.081726 44.325001 186.046448 7.884 187.05452 32.331001 188.062302 24.236 189.070114 100.0 190.077942 11.295 191.085617 15.032 193.101624 19.062 195.11702 15.111 199.112015 12.582 205.100937 14.749 225.127563 13.498 226.071472 17.402 235.149017 14.222 237.128693 20.683001 263.143738 17.002001 311.165192 13.98 341.177094 17.402 END IONS BEGIN IONS TITLE=CCMSLIB00010141281 PEPMASS=836.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CABAZITAXEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 INCHIAUX=BMQGVNUXMIRLCK-OAGWZNDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141281 SCANS=11557 79.054153 25.892 91.054054 82.202003 93.069511 27.341 95.048988 77.350998 105.033356 100.0 105.069763 80.030998 119.04937 18.381001 119.08548 19.573999 121.064583 23.040001 133.064667 45.599998 135.080551 16.160999 136.075943 14.062 155.085831 19.528999 161.096085 14.347 165.091019 24.598 165.127243 19.233 167.086014 13.66 173.519318 36.410999 173.523605 45.641998 173.528503 38.639 177.055298 19.974001 179.085815 18.586 180.065506 14.896 182.081726 46.352001 193.101624 19.934 195.11702 15.802 199.112015 13.158 205.100937 15.424 225.127563 14.115 226.071472 18.198 235.149017 14.873 237.128693 21.629 263.143738 17.780001 311.165192 14.619 341.177094 18.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141282 PEPMASS=836.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CABAZITAXEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 INCHIAUX=BMQGVNUXMIRLCK-OAGWZNDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141282 SCANS=11558 79.054153 25.892 91.054054 82.202003 93.069511 27.341 95.048988 77.350998 105.033348 100.0 105.069763 80.030998 119.04937 18.381001 119.08548 19.573999 121.064583 23.040001 133.064743 24.805 135.080551 16.160999 155.085831 19.528999 161.096085 14.347 167.086014 13.66 173.528503 38.639 179.085815 18.586 193.101624 19.934 195.11702 15.802 205.100937 15.424 END IONS BEGIN IONS TITLE=CCMSLIB00010141283 PEPMASS=836.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CABAZITAXEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 INCHIAUX=BMQGVNUXMIRLCK-OAGWZNDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141283 SCANS=11559 105.033379 74.250999 133.064514 77.087997 165.091293 30.551001 165.127213 41.493 173.523605 98.468002 177.055099 43.091 182.081711 100.0 199.112015 28.386999 225.127563 30.452 226.071472 39.259998 235.149017 32.085999 237.128632 46.661999 263.143829 37.518002 311.165192 31.539 341.177094 39.259998 END IONS BEGIN IONS TITLE=CCMSLIB00010141284 PEPMASS=836.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CABAZITAXEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 INCHIAUX=BMQGVNUXMIRLCK-OAGWZNDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141284 SCANS=11560 105.03334 100.0 133.064743 96.971001 136.075943 29.903999 165.090851 52.310001 165.127289 36.589001 173.519318 77.431 177.055527 34.686001 180.065506 31.676001 182.081741 75.933998 237.128769 30.066 263.143677 37.810001 END IONS BEGIN IONS TITLE=CCMSLIB00010141285 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141285 SCANS=11561 41.038574 12.937 41.040646 0.361 42.033768 0.504 43.01783 4.449 43.019958 0.149 43.05423 5.447 43.056343 0.139 44.013096 0.138 44.979248 0.226 45.033443 0.161 46.994919 0.235 51.022923 0.182 53.038521 5.267 53.041363 0.122 54.937443 0.205 55.017757 0.248 55.054104 0.385 56.049339 2.578 56.964787 0.122 57.033447 0.168 57.069794 0.397 57.934753 2.991 58.932663 0.117 59.930096 0.684 60.986469 0.105 61.010532 0.241 62.018353 0.281 62.989754 1.707 64.98555 0.234 65.038445 4.789 67.054108 15.052 67.057755 0.346 67.060486 0.243 68.95192 0.12 69.069733 0.51 70.064972 0.379 71.042747 0.069 71.046074 0.087 71.049011 100.0 71.052788 1.933 71.056023 1.733 71.058037 1.012 71.060745 0.393 71.063477 0.22 71.940147 0.631 74.096199 0.269 74.927444 0.256 74.937538 0.058 74.997505 0.325 75.935387 0.123 75.945412 0.053 77.038567 0.123 77.500084 0.17 78.013222 2.064 78.996834 0.222 79.021049 0.235 84.08062 7.9 84.086151 0.154 85.064636 0.257 86.003471 0.103 86.505409 0.605 89.00843 0.125 89.059639 0.12 93.487099 0.14 95.049049 2.593 95.510704 0.419 97.007462 0.465 98.013435 0.712 98.961311 0.498 100.998871 0.173 101.503098 0.141 106.49823 0.273 106.996758 0.278 108.016472 0.26 108.517044 0.412 109.014854 0.66 112.075592 0.234 112.966728 0.24 113.059601 41.504002 113.067513 0.551 113.073975 0.449 113.077866 0.391 115.954185 0.126 116.97184 1.681 118.967278 0.397 120.02359 0.166 126.967461 0.092 130.086227 6.055 130.159012 1.406 139.98793 0.731 149.713852 0.086 149.716934 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010141286 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141286 SCANS=11562 41.038528 12.937 41.040646 0.361 42.033756 0.504 43.017788 4.449 43.019958 0.149 43.054173 5.447 43.056343 0.139 44.013096 0.138 44.979248 0.226 45.033398 0.161 46.994919 0.235 51.022861 0.182 53.038471 5.267 53.041363 0.122 54.937347 0.205 55.017719 0.248 55.054104 0.385 56.049339 2.578 57.033401 0.168 57.069763 0.397 57.934631 1.958 59.930096 0.684 61.010532 0.241 62.018318 0.281 62.989746 1.707 64.985519 0.234 65.038383 4.789 67.054047 15.052 67.058105 0.346 67.060486 0.243 68.951874 0.12 69.069702 0.51 70.064972 0.379 71.04895 100.0 71.053314 1.933 71.056023 1.733 71.058037 1.012 71.060745 0.393 71.063477 0.22 71.940063 0.392 74.096199 0.269 74.927292 0.23 74.997505 0.325 77.500084 0.17 78.013214 2.064 78.996727 0.222 79.021049 0.235 84.08062 7.9 84.086151 0.154 85.064552 0.257 86.505409 0.605 89.00843 0.125 89.059639 0.12 93.487099 0.14 95.048973 2.593 95.510704 0.419 97.007446 0.465 98.013435 0.712 98.961311 0.347 100.998871 0.173 101.503098 0.141 106.49823 0.273 106.996758 0.278 108.016472 0.26 108.517044 0.412 109.014854 0.66 112.075577 0.234 112.966698 0.24 113.059593 41.504002 113.067513 0.551 113.073975 0.449 113.077866 0.391 115.954185 0.126 116.971786 1.517 118.967278 0.397 120.02359 0.166 130.086227 6.055 130.159012 1.406 139.987946 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010141287 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141287 SCANS=11563 41.038525 55.793999 41.040646 1.559 41.041561 1.306 41.042587 0.755 42.033756 2.172 43.01778 19.187 43.019958 0.645 43.054169 23.492001 43.056343 0.6 44.013096 0.595 44.979248 0.974 45.033398 0.693 46.994919 1.014 51.022861 0.787 53.038464 22.715 53.041363 0.527 54.937347 0.886 55.017719 1.07 55.054104 1.662 56.049339 11.118 57.033401 0.723 57.069729 0.845 57.934631 8.446 59.930096 2.952 61.010494 0.77 62.989731 7.36 64.985519 1.009 65.038391 20.655001 67.054031 64.916 67.058105 1.493 67.060486 1.046 68.951874 0.517 71.048943 100.0 71.053322 1.989 71.056007 1.634 71.058014 0.998 71.940063 1.691 74.927292 0.994 74.997505 1.403 78.013214 1.081 78.996727 0.959 84.080589 18.403 93.487099 0.602 95.048851 0.732 97.007408 2.001 100.998871 0.747 112.966652 0.766 116.971664 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010141288 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141288 SCANS=11564 41.038601 0.649 42.033749 0.273 43.017796 2.396 43.054195 0.895 53.038689 0.165 57.069771 0.233 61.01059 0.282 62.018291 0.255 62.989765 0.774 67.05407 6.215 69.069687 0.466 70.064957 0.29 71.04895 100.0 71.053299 2.008 71.056061 1.814 71.058052 0.965 71.060745 0.424 71.063499 0.264 74.096184 0.322 77.500084 0.204 78.013222 2.472 79.021103 0.282 84.08062 7.382 85.064575 0.254 86.505386 0.725 89.00843 0.15 95.048996 2.964 97.007446 0.381 98.013412 0.853 98.961311 0.415 106.49823 0.327 106.996758 0.333 108.016464 0.311 108.51722 0.356 109.014862 0.79 112.075478 0.28 112.966782 0.287 113.059586 49.705002 113.067513 0.66 113.073975 0.538 113.077942 0.469 116.971786 1.373 118.967224 0.422 120.023468 0.196 130.086227 7.252 130.159012 1.684 139.98793 0.875 END IONS BEGIN IONS TITLE=CCMSLIB00010141289 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141289 SCANS=11565 41.038551 0.487 42.033764 0.199 43.017799 2.323 43.054199 0.405 53.038509 0.254 57.069778 0.397 57.934628 0.236 61.010506 0.241 62.018337 0.281 62.989758 0.789 65.038246 0.127 67.05407 8.473 69.069717 0.51 70.064987 0.379 71.04895 100.0 71.053322 1.933 71.056 1.733 71.058029 1.012 71.060753 0.393 71.063454 0.21 74.096214 0.267 78.013206 1.843 79.020958 0.126 84.080627 7.9 84.086151 0.154 85.064529 0.257 86.50544 0.604 89.059639 0.12 95.048965 2.593 95.510704 0.419 97.007492 0.465 98.013489 0.283 101.503098 0.141 108.016487 0.191 108.516922 0.412 109.014847 0.582 112.075729 0.143 112.966644 0.229 113.059601 21.309999 113.06752 0.286 113.077698 0.182 115.954185 0.126 116.971809 1.517 118.967331 0.397 120.023705 0.166 130.086227 2.627 130.159012 0.877 139.987961 0.418 END IONS BEGIN IONS TITLE=CCMSLIB00010141295 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141295 SCANS=11571 41.038563 0.819 42.03381 1.74 43.04174 0.111 44.979321 1.316 45.987137 0.355 46.994957 2.28 47.966488 0.167 48.990864 0.112 54.937443 11.071 54.940487 0.188 55.054192 4.369 55.94529 0.229 56.049423 31.712999 56.05225 0.447 57.069763 0.55 61.010574 0.91 62.018394 0.719 62.989799 9.454 62.995605 0.194 63.989342 0.067 63.993053 0.165 63.997684 0.879 64.927177 0.685 64.985588 0.622 65.038437 0.659 67.054062 5.551 67.452263 0.135 68.0494 0.251 69.057159 0.938 69.960823 0.706 70.932343 0.074 71.940117 2.889 74.02343 0.312 78.013268 0.607 79.021118 6.448 80.024513 0.16 81.016968 0.367 82.065002 0.453 84.04438 0.119 84.076935 0.138 84.080658 100.0 84.083008 1.244 84.086159 1.443 84.089729 1.281 84.092224 0.674 84.095825 0.329 84.486259 0.161 85.064621 0.473 86.909477 0.182 87.917297 0.1 89.950653 0.885 93.491158 0.219 95.049179 0.077 97.970779 0.429 98.960213 0.2 99.464195 0.138 101.107239 0.312 101.932961 0.236 102.091064 0.328 105.482483 0.906 105.95372 0.202 106.471931 0.522 106.975952 3.59 107.475632 0.095 107.477638 0.228 107.961372 0.133 107.965294 0.552 107.973755 0.457 108.469391 1.047 109.46743 0.091 112.075546 0.305 114.487648 8.882 114.988945 0.705 115.477234 1.972 115.485535 1.324 115.912216 1.192 115.978981 0.074 115.981171 18.382999 115.985962 0.137 116.475159 0.254 116.482689 0.824 116.920074 0.567 116.97905 2.194 116.983391 0.094 117.474655 1.229 117.908089 0.103 117.927879 0.64 118.47261 0.098 119.943611 0.135 123.492882 23.523001 123.501381 0.201 123.964287 0.319 123.994263 2.169 124.482407 0.098 124.490845 2.826 124.49482 0.078 124.986412 2.248 125.488022 0.17 125.984245 0.176 125.995285 0.325 127.489174 1.072 128.487091 0.08 129.102203 1.429 130.080338 0.228 130.086197 45.306 130.088501 0.353 130.091888 0.303 130.095535 0.367 130.109238 0.247 132.498352 0.37 132.95137 3.128 133.922806 2.145 133.954834 0.079 134.930679 2.179 134.947205 0.242 135.000885 1.4 135.918594 0.155 135.938385 0.246 135.999252 0.23 136.926483 0.093 147.112854 6.303 149.715607 0.174 149.717316 0.141 149.954193 4.056 151.933517 0.28 151.950089 0.235 152.941269 1.573 154.93689 0.089 164.94133 0.15 167.96492 0.246 173.52359 0.089 182.95166 0.154 END IONS BEGIN IONS TITLE=CCMSLIB00010141296 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141296 SCANS=11572 41.038517 1.033 42.033733 2.196 44.979244 1.661 45.987087 0.448 46.994881 2.876 54.937336 10.698 54.940487 0.237 55.05407 3.122 55.945229 0.238 56.04932 25.070999 56.052475 0.564 57.069702 0.694 61.010487 0.936 62.018303 0.833 62.989704 11.929 62.995605 0.245 63.992947 0.208 63.997608 0.586 64.926979 0.294 64.985512 0.785 65.038376 0.831 67.054008 7.004 68.049377 0.278 69.05706 1.158 69.960709 0.882 71.93998 2.623 74.02343 0.393 78.013184 0.702 79.021034 6.601 81.016914 0.329 82.064919 0.572 84.080582 100.0 84.086136 1.821 84.089691 1.617 84.092224 0.85 84.095825 0.415 84.486313 0.204 85.064598 0.596 86.909393 0.218 89.950577 1.117 93.491089 0.276 97.970924 0.203 98.960213 0.252 101.107239 0.393 102.091064 0.414 105.482498 1.143 106.976028 1.175 107.965141 0.697 107.973793 0.223 108.469292 0.294 112.07547 0.333 114.487633 11.207 114.988708 0.89 115.477173 0.765 115.48555 1.671 115.912109 0.65 115.981117 13.892 116.482361 1.04 116.979027 1.823 117.474518 0.404 117.927887 0.222 123.492851 29.681999 123.501381 0.254 123.994102 2.737 124.49086 3.565 124.986382 2.836 125.488022 0.215 125.984146 0.222 125.995285 0.411 127.489182 1.353 129.102203 1.803 130.086182 44.194 130.09523 0.463 130.109238 0.312 132.498398 0.467 132.951263 0.296 133.922791 1.097 134.930664 0.992 135.000885 1.766 135.938278 0.282 135.999252 0.29 147.112854 7.953 149.954208 5.118 151.933563 0.354 151.950241 0.297 152.941269 1.83 END IONS BEGIN IONS TITLE=CCMSLIB00010141297 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141297 SCANS=11573 41.038517 1.775 42.033733 3.773 44.979244 2.853 45.987087 0.769 46.994873 4.943 54.937336 18.382 54.940487 0.407 55.05407 5.365 55.945229 0.41 56.049316 43.078999 56.052475 0.969 56.054264 0.851 57.069702 1.193 61.010471 1.608 62.018295 1.431 62.9897 20.497999 62.995605 0.421 63.992947 0.357 63.997616 0.45 64.926979 0.506 64.985512 1.35 65.038376 1.428 67.054001 12.035 68.049377 0.478 69.05706 1.99 69.960709 1.516 71.93998 4.508 74.02343 0.675 78.013184 1.206 79.020966 0.624 82.064919 0.982 84.080528 100.0 84.086159 2.114 84.089554 1.391 84.092171 0.954 85.064629 0.425 86.909393 0.374 89.950577 1.919 93.491089 0.474 98.960213 0.433 107.965141 1.197 108.469292 0.505 115.477173 1.314 115.912109 1.117 117.474518 0.694 117.927887 0.382 132.951263 0.508 133.92276 1.885 134.930695 0.7 135.938278 0.485 151.933243 0.608 END IONS BEGIN IONS TITLE=CCMSLIB00010141298 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141298 SCANS=11574 62.018303 0.588 63.99765 0.353 67.0541 0.352 79.021042 8.835 81.016884 0.45 84.080605 100.0 84.086098 1.512 84.089745 1.498 84.09227 0.936 84.095703 0.48 85.064629 0.436 97.970924 0.28 101.107155 0.542 102.090965 0.57 105.482483 1.576 106.975906 1.62 107.973793 0.307 112.075569 0.459 114.48761 15.447 114.988708 1.226 115.48555 2.303 115.981117 7.518 116.482628 0.546 116.97908 0.94 123.492851 40.910999 123.501297 0.35 123.994118 3.773 124.490883 4.914 124.985626 0.28 125.995285 0.566 129.102219 2.485 130.086182 60.914001 130.095184 0.639 130.109238 0.429 132.498322 0.347 133.922852 0.305 134.930557 0.653 135.00087 1.433 147.112854 10.961 149.954224 7.054 151.950241 0.409 152.941177 0.915 END IONS BEGIN IONS TITLE=CCMSLIB00010141299 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141299 SCANS=11575 46.994961 0.226 56.049473 0.455 61.010509 0.513 62.018314 0.677 62.989784 0.479 63.997585 0.586 67.054077 0.476 79.021027 6.601 81.016953 0.329 84.080589 100.0 84.086143 1.821 84.089722 1.617 84.092224 0.85 84.095924 0.415 84.486313 0.204 85.064568 0.596 101.107368 0.252 102.091164 0.409 105.482574 0.232 106.976402 0.368 112.075371 0.322 114.488182 0.426 115.477165 0.539 115.981117 13.892 116.482262 1.04 116.979012 1.823 123.492844 25.042 123.50148 0.23 123.994087 2.499 124.490829 3.41 124.986435 2.836 125.488022 0.215 125.984146 0.222 127.489182 1.353 129.102158 0.932 130.086182 27.367001 130.095322 0.274 132.498444 0.467 133.922836 0.395 134.930695 0.992 135.000885 1.766 135.999252 0.29 147.112869 2.249 149.954178 2.794 151.934067 0.23 152.941299 1.83 END IONS BEGIN IONS TITLE=CCMSLIB00010141300 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=MCE-DRUG NAME=Ethyl 3-aminobenzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(N)ccc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 INCHIAUX=ZMCBYSBVJIMENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141300 SCANS=11576 41.026089 0.073 41.038635 0.189 42.033867 0.122 50.015121 0.24 51.022934 7.603 53.002197 0.08 53.03854 1.009 54.033825 0.249 54.937351 0.296 55.017914 0.062 57.934635 0.138 62.018318 0.108 62.989708 0.518 63.022911 0.05 65.034492 0.055 65.038498 48.396999 65.041161 0.591 65.044266 0.339 66.033798 0.095 66.046349 1.624 66.938255 0.131 67.041603 0.09 67.054131 0.983 75.022858 5.282 77.038498 11.511 77.040771 0.177 78.033783 0.137 79.020844 0.284 83.92971 0.069 83.940956 0.154 92.049385 6.485 93.033424 1.127 93.057213 6.162 93.059792 0.057 94.065025 16.528 94.068466 0.17 95.049019 15.176 95.052048 0.127 95.055054 0.237 95.059937 0.202 96.04435 0.105 101.951508 0.086 103.017761 0.689 105.044609 2.527 107.973694 0.127 110.059921 2.765 111.043976 0.881 115.485435 0.144 115.980904 0.364 116.482292 0.151 116.97892 0.405 118.065125 0.074 120.044296 3.318 120.080696 0.051 121.028336 5.876 121.039452 0.54 123.49276 0.812 123.99395 0.372 124.490776 0.801 137.047089 0.13 138.029785 0.293 138.043274 0.089 138.048737 0.068 138.054825 100.0 138.057388 1.189 138.059921 0.74 138.063766 1.103 138.06665 0.056 138.074219 0.403 138.079849 0.467 138.086884 0.178 139.03891 0.441 142.96637 0.121 142.977905 0.163 146.980362 0.126 149.954376 0.183 166.052429 0.318 166.086319 33.967999 166.112823 0.155 166.119568 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010141301 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=MCE-DRUG NAME=Ethyl 3-aminobenzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(N)ccc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 INCHIAUX=ZMCBYSBVJIMENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141301 SCANS=11577 51.022797 1.355 53.038425 1.816 54.937351 0.533 57.93457 0.249 62.018318 0.195 62.989708 0.932 65.038368 31.811001 65.042152 0.669 65.044586 0.61 67.053986 1.262 75.022675 1.584 77.038361 5.391 79.020844 0.51 92.049263 5.599 93.033302 0.828 93.057091 7.393 94.064842 13.576 95.048882 27.312 95.055054 0.426 95.059937 0.363 103.017662 0.354 105.044518 4.547 107.973694 0.229 110.05983 4.976 111.0439 1.433 115.485435 0.259 115.980904 0.655 116.482292 0.271 116.97892 0.728 120.044228 3.098 121.028252 4.478 121.03923 0.64 123.49276 1.462 123.99395 0.67 124.490776 1.442 138.029785 0.527 138.054764 100.0 138.063919 1.984 138.074219 0.725 138.079849 0.84 138.086884 0.32 139.03891 0.304 142.96637 0.218 142.977905 0.294 146.980362 0.227 149.954376 0.329 166.052429 0.571 166.086319 61.131001 166.112823 0.28 166.119568 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010141302 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=MCE-DRUG NAME=Ethyl 3-aminobenzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(N)ccc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 INCHIAUX=ZMCBYSBVJIMENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141302 SCANS=11578 51.022797 4.26 53.038437 5.71 54.937351 1.676 57.93457 0.783 62.989708 2.93 65.038368 100.0 65.042152 2.104 65.044586 1.917 65.046432 0.805 67.053986 3.967 75.022675 4.98 77.038361 16.945999 92.049263 17.6 93.033302 2.604 93.057076 23.239 94.06488 42.675999 95.048889 85.855003 95.055054 1.341 95.059937 1.142 103.017662 1.112 105.044533 14.294 110.059845 15.643 111.0439 4.504 120.04425 9.739 121.028236 14.076 121.03923 2.012 138.05484 37.581001 139.03891 0.957 END IONS BEGIN IONS TITLE=CCMSLIB00010141303 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=MCE-DRUG NAME=Ethyl 3-aminobenzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(N)ccc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 INCHIAUX=ZMCBYSBVJIMENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141303 SCANS=11579 53.038349 0.23 62.018318 0.195 65.038361 0.785 77.038322 0.546 79.020836 0.406 92.049301 0.337 93.05706 1.144 94.064812 11.842 95.048828 3.692 105.044441 0.649 107.973694 0.229 110.059753 0.894 115.485435 0.259 115.980904 0.655 116.482292 0.271 116.97892 0.728 120.044182 2.207 121.02832 0.82 123.492935 0.574 123.994202 0.276 124.49086 0.481 138.029785 0.527 138.054749 100.0 138.064087 1.984 138.074051 0.725 138.079819 0.84 138.086884 0.32 166.086349 14.957 END IONS BEGIN IONS TITLE=CCMSLIB00010141304 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=MCE-DRUG NAME=Ethyl 3-aminobenzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cc(N)ccc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 INCHIAUX=ZMCBYSBVJIMENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141304 SCANS=11580 79.020851 0.695 93.05764 0.413 94.064796 4.093 95.048851 0.579 120.044273 0.615 123.492691 1.991 123.993851 0.913 124.490746 1.964 138.0298 0.562 138.054764 100.0 138.063705 1.994 138.074478 0.596 138.079895 0.898 142.96637 0.296 142.977905 0.401 146.980362 0.309 149.954376 0.448 166.052429 0.778 166.086319 83.252998 166.112823 0.381 166.119568 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010141310 PEPMASS=639.146 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=MCE-DRUG NAME=FODIPIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O INCHI=InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38) INCHIAUX=SQKUFYLUXROIFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141310 SCANS=11586 41.038631 5.072 42.033878 3.88 44.049545 1.672 51.022961 1.494 53.038589 4.213 56.049355 42.082001 58.064846 3.315 65.038544 8.892 66.046371 5.102 67.041626 2.483 67.054123 6.403 77.038521 6.364 79.054146 11.769 80.049416 3.1 81.057251 1.78 81.069817 8.952 83.059952 3.459 85.075874 3.271 87.091393 3.42 91.054169 4.207 92.049423 4.764 93.057251 30.41 94.065048 6.31 95.049019 8.22 96.044327 2.395 97.075775 4.018 98.983681 3.067 99.091354 10.239 100.039055 5.015 102.054665 56.793999 105.044533 1.778 106.064888 21.735001 107.072891 3.808 108.080696 33.217999 115.054192 1.302 117.057228 5.142 118.065056 2.024 120.08075 1.749 121.075966 2.24 122.059929 1.481 124.075462 10.194 124.999329 3.846 129.065552 4.638 130.065231 1.104 131.081314 8.169 132.080704 2.579 134.059799 60.736 134.096359 1.422 135.067719 3.887 135.091583 1.042 136.075562 100.0 137.083145 7.049 138.054825 2.073 138.091187 6.467 141.065811 5.15 143.081375 9.672 147.067856 1.647 147.091736 1.529 148.075592 33.856998 149.070862 13.328 149.715698 6.924 150.078644 1.739 150.091232 10.879 152.070526 3.299 160.075577 9.666 161.070984 2.25 161.08345 3.245 161.10733 1.059 162.091324 3.424 163.086517 24.992001 165.102325 4.518 167.117783 17.884001 173.521561 5.633 173.523697 6.043 173.525879 3.168 175.071228 4.706 175.086472 5.432 176.094391 5.318 177.086838 12.848 177.102554 9.159 179.117966 4.507 187.071274 6.563 189.102325 14.855 191.097855 2.342 191.117859 92.355003 200.03154 2.329 207.076599 8.025 209.092255 59.928001 211.108124 4.606 218.129623 4.295 220.144897 18.218 222.160324 2.496 232.037262 16.486 233.092133 4.319 235.107941 31.427999 264.134857 19.388 266.150757 11.653 267.113464 3.959 269.132294 2.399 274.072174 11.502 287.079865 4.159 307.069427 2.803 308.125946 5.247 310.14035 22.916 324.172424 3.632 333.08548 19.697001 355.214783 4.428 362.11264 4.57 399.203339 3.518 408.118408 12.194 541.169189 3.144 END IONS BEGIN IONS TITLE=CCMSLIB00010141311 PEPMASS=639.146 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=MCE-DRUG NAME=FODIPIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O INCHI=InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38) INCHIAUX=SQKUFYLUXROIFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141311 SCANS=11587 56.04924 45.498001 58.064846 3.584 67.05381 3.364 79.053963 3.962 83.059952 3.74 85.075874 3.536 87.091309 3.698 95.048698 3.862 97.075775 4.344 98.983681 3.316 99.091331 11.07 100.039055 5.423 102.054604 61.403999 106.064774 23.5 108.080437 12.574 124.074905 3.272 124.999329 4.158 129.065552 5.014 131.081284 8.832 134.059784 65.667 135.067719 4.202 136.075455 100.0 137.08313 7.622 138.091125 6.992 141.065811 5.569 143.081345 10.457 148.075516 12.638 149.070816 14.41 149.715683 5.093 150.091095 6.344 152.070526 3.566 160.075516 8.81 162.091492 3.604 163.086487 27.021 165.102325 4.884 167.117783 19.334999 173.521729 6.09 175.071198 5.088 175.086456 5.873 176.094269 5.105 177.086838 13.891 177.102554 9.903 179.117966 4.873 187.071243 7.096 189.102325 16.061001 191.097855 2.532 191.117966 67.855003 200.03154 2.518 207.076706 8.677 209.092377 43.777 211.108124 4.98 218.129623 4.643 220.144897 19.697001 222.160324 2.698 232.037262 17.825001 233.092133 4.669 235.108215 23.261 264.134857 20.962 266.150757 12.599 267.113464 4.28 269.132294 2.594 274.072174 12.436 287.079865 4.496 307.069427 3.03 308.125946 5.673 310.140625 24.775999 324.172424 3.927 333.08548 21.296 355.214783 4.788 362.11264 4.941 399.203339 3.804 408.118408 13.184 541.169189 3.399 END IONS BEGIN IONS TITLE=CCMSLIB00010141312 PEPMASS=639.146 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=MCE-DRUG NAME=FODIPIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O INCHI=InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38) INCHIAUX=SQKUFYLUXROIFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141312 SCANS=11588 97.075806 6.876 99.091431 4.157 136.0755 18.117001 138.091187 5.781 141.06572 8.813 149.715683 8.06 165.102005 4.941 167.117859 30.6 177.1026 7.927 179.118225 7.712 189.102158 16.289 191.097855 4.007 191.117981 100.0 209.092209 7.179 211.108261 7.881 218.129822 7.349 220.144882 31.173 233.091934 4.214 235.107971 15.459 264.134857 33.174 266.150818 19.940001 287.080078 7.116 307.069427 4.795 308.125793 7.407 310.140594 20.48 324.172424 6.215 333.085449 26.243999 355.214783 7.577 362.11264 7.819 399.203339 6.02 408.1185 20.865 541.169189 5.38 END IONS BEGIN IONS TITLE=CCMSLIB00010141313 PEPMASS=639.146 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=MCE-DRUG NAME=FODIPIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O INCHI=InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38) INCHIAUX=SQKUFYLUXROIFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141313 SCANS=11589 56.04924 45.498001 58.064846 3.584 67.05381 3.364 79.053963 3.962 83.059952 3.74 85.075874 3.536 95.048698 3.862 98.983681 3.316 99.091042 3.101 100.039055 5.423 102.054596 61.403999 106.064774 23.5 108.080437 12.574 124.074905 3.272 124.999329 4.158 129.065552 5.014 131.081253 6.277 134.059784 65.667 135.067719 4.202 136.075439 100.0 137.082977 7.622 138.091125 6.701 143.081238 7.162 148.0755 12.638 149.070816 14.41 150.091095 6.344 152.070526 3.566 160.075424 8.81 162.091492 3.604 163.086472 27.021 165.102448 2.875 173.521057 6.09 175.086456 5.873 176.094269 5.105 177.086609 5.097 177.102417 9.903 187.07106 4.139 189.102707 6.165 191.117874 9.464 207.076508 8.677 209.092316 43.777 232.037003 9.114 235.108261 4.081 274.072723 3.887 END IONS BEGIN IONS TITLE=CCMSLIB00010141314 PEPMASS=639.146 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=MCE-DRUG NAME=FODIPIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O INCHI=InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38) INCHIAUX=SQKUFYLUXROIFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141314 SCANS=11590 87.091309 5.449 97.075737 4.923 99.091385 16.313999 102.054642 20.85 131.081314 13.016 136.0755 64.047997 137.083344 7.597 138.091095 10.304 141.065918 7.173 143.081406 15.411 148.075592 5.854 160.075821 4.31 163.086578 4.99 165.102448 7.198 167.117584 11.735 173.522415 8.883 175.071198 7.498 177.086929 20.471001 177.102753 9.343 179.117599 5.187 187.07135 10.458 189.102295 23.669001 191.117966 100.0 200.03154 3.711 207.077332 3.979 209.092484 48.208 211.107971 6.337 218.12941 6.212 220.144913 15.174 222.160324 3.976 232.037384 26.268999 233.092239 6.882 235.108307 34.280998 264.134857 27.1 266.150665 15.569 267.113464 6.308 269.132294 3.823 274.071991 18.327 287.07962 6.463 308.126099 8.361 310.140625 36.513 333.08548 31.385 408.118134 5.145 END IONS BEGIN IONS TITLE=CCMSLIB00010141315 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=MCE-DRUG NAME=Tipiracil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C1CCCN1Cc1c(Cl)c(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) INCHIAUX=QQHMKNYGKVVGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141315 SCANS=11591 41.038651 2.451 42.033882 0.305 44.049587 0.279 45.757023 0.242 45.759304 0.173 51.022942 0.112 52.018204 7.873 52.030769 0.089 53.002209 0.074 53.038593 0.094 54.010078 0.055 54.033844 3.623 55.017914 0.058 55.029148 0.141 56.049591 0.18 60.983955 1.006 61.979202 0.108 62.963215 0.436 62.999641 0.161 63.022896 0.099 63.994839 0.057 65.038551 1.896 66.033798 0.187 66.046387 0.1 67.029152 0.198 67.041618 0.22 68.0131 0.697 68.049438 33.382999 68.051567 0.345 68.058022 0.144 69.057243 0.272 70.028778 0.35 70.065125 0.453 72.983932 0.568 73.979279 0.367 75.994835 0.179 77.015221 0.15 78.033821 0.092 79.02903 0.657 79.041603 0.075 80.01313 0.433 80.049438 0.272 82.028656 0.098 83.060402 0.493 84.06813 0.126 84.959755 0.218 84.983902 0.059 85.076065 1.497 85.979179 0.226 86.060005 0.088 86.963188 0.385 86.999603 0.106 87.994827 9.627 87.997299 0.147 88.978806 0.199 89.002632 0.287 90.010521 1.024 90.033791 0.089 91.041679 0.193 92.03685 0.272 92.049446 1.855 93.044678 0.076 93.057274 1.49 94.065193 0.123 95.024017 1.748 95.049149 0.112 95.060387 0.441 96.044472 0.101 96.068268 0.105 97.039688 0.521 97.07605 4.37 98.023796 0.131 98.999588 0.235 99.994827 1.016 101.015221 0.085 102.010498 0.109 102.03392 0.053 103.989815 1.098 104.026123 4.381 106.039932 0.311 107.023956 0.124 107.060349 0.218 108.055458 0.11 109.076057 0.239 110.05999 0.312 111.055099 0.127 111.99498 0.066 114.010513 0.257 115.005737 0.076 115.989822 1.641 118.05246 0.129 119.04039 0.134 119.060379 24.577999 119.062546 0.134 119.065399 0.188 120.068199 1.888 121.076065 0.144 122.071335 0.195 123.018913 0.781 126.01049 1.033 127.005783 0.125 127.018265 0.216 128.026138 1.343 128.984695 0.141 129.021408 0.277 129.969101 2.159 129.992905 0.409 130.005493 0.075 131.000702 2.173 133.016312 0.113 134.000046 0.126 134.071442 0.193 135.055389 0.133 136.087112 1.177 137.070923 0.147 138.01062 0.112 145.016296 0.334 146.982101 0.115 146.995682 2.678 147.055069 0.283 147.979813 0.106 148.063202 0.367 149.704926 0.087 149.713028 0.131 149.71521 0.234 149.71933 0.133 149.727905 0.08 150.066299 0.634 152.045456 1.001 153.021515 0.057 154.029266 0.187 155.000778 0.113 155.006744 0.251 155.023376 0.064 155.027328 0.091 155.030319 0.309 155.037048 42.521 155.044495 0.313 155.048615 0.072 155.066666 0.267 155.075302 0.097 157.987823 0.136 158.995773 1.391 162.066299 7.193 164.082123 0.517 169.061035 0.143 170.011871 0.075 170.047928 0.186 170.995895 0.268 173.520859 0.121 173.523666 0.126 173.526566 0.055 175.014603 1.029 175.998581 0.342 181.016281 0.122 182.97258 0.12 182.982361 0.249 182.994186 0.751 183.001801 0.725 183.014481 0.105 183.016724 0.075 183.019699 0.167 183.022446 0.204 183.02417 0.49 183.032135 100.0 183.041702 0.553 183.044327 0.19 183.047104 0.125 183.0522 0.06 183.062897 0.364 183.070618 0.714 183.081253 0.232 183.09201 0.14 190.06134 0.491 198.006668 0.523 198.04277 0.14 200.05867 0.464 201.04277 7.701 207.088058 0.423 225.970337 0.139 225.985535 0.362 225.996918 0.279 226.02475 0.132 226.027725 0.072 226.038116 58.348 226.079865 0.348 226.090729 0.42 243.064606 23.302 243.122482 0.131 END IONS BEGIN IONS TITLE=CCMSLIB00010141316 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=MCE-DRUG NAME=Tipiracil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C1CCCN1Cc1c(Cl)c(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) INCHIAUX=QQHMKNYGKVVGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141316 SCANS=11592 41.038723 0.787 42.033875 0.178 44.049587 0.279 45.756634 0.242 45.759304 0.173 52.018265 2.066 54.033932 0.417 55.029148 0.141 56.049606 0.18 60.98407 0.135 62.963223 0.436 62.999641 0.161 65.038628 0.138 67.029152 0.198 67.041595 0.097 68.0131 0.697 68.049492 17.440001 68.058022 0.144 70.028778 0.35 70.065132 0.453 73.979324 0.367 75.994835 0.179 80.013138 0.433 80.049431 0.268 83.060402 0.493 84.06813 0.126 84.959785 0.218 85.076065 1.497 87.994858 2.286 88.978806 0.199 90.010536 1.024 92.049492 0.779 93.057251 0.267 94.065193 0.123 95.024017 1.748 95.060417 0.441 96.068268 0.105 97.039688 0.521 97.07605 4.37 98.023796 0.131 99.99498 0.103 103.989815 1.098 104.026184 2.068 106.039886 0.12 107.06044 0.156 108.055458 0.11 109.076057 0.239 110.059898 0.176 111.055099 0.127 115.989845 1.641 119.04039 0.134 119.06044 19.511 120.068336 0.894 121.076065 0.144 122.071335 0.195 123.018913 0.781 128.026245 0.526 128.984695 0.141 129.021347 0.135 129.969101 2.159 129.992905 0.409 131.000702 2.173 133.016312 0.113 134.000046 0.126 134.071442 0.193 135.055389 0.133 136.087112 1.177 137.070938 0.147 145.01619 0.147 146.982101 0.115 146.995682 2.678 147.055069 0.283 147.979813 0.106 148.063263 0.367 150.066315 0.634 152.045609 0.742 155.006744 0.251 155.03717 37.257999 155.066666 0.267 155.075302 0.097 157.987823 0.136 158.995773 1.391 162.066391 7.193 164.082169 0.517 169.061172 0.143 170.047928 0.186 170.995972 0.268 173.520309 0.121 175.014603 1.029 175.998581 0.342 181.016281 0.122 182.97258 0.12 182.982361 0.249 182.994186 0.751 183.001801 0.725 183.032227 100.0 183.062897 0.364 183.070618 0.714 183.081253 0.232 183.09201 0.14 190.061401 0.491 198.006744 0.468 198.042664 0.14 200.058685 0.464 201.042862 7.701 207.088058 0.423 225.970337 0.139 225.985535 0.362 225.996918 0.279 226.038147 58.348 226.079865 0.348 226.090729 0.42 243.064606 23.302 243.122482 0.131 END IONS BEGIN IONS TITLE=CCMSLIB00010141317 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=MCE-DRUG NAME=Tipiracil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C1CCCN1Cc1c(Cl)c(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) INCHIAUX=QQHMKNYGKVVGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141317 SCANS=11593 41.038723 2.113 42.033875 0.477 44.049587 0.75 52.018265 5.546 54.033932 1.118 55.029148 0.38 56.049606 0.483 60.98407 0.361 62.963223 1.171 62.999641 0.432 65.038628 0.371 67.029152 0.532 67.041595 0.26 68.0131 1.87 68.049492 46.806999 68.058022 0.387 70.028778 0.939 70.065132 1.215 73.979324 0.986 75.994835 0.481 80.013138 1.162 80.049431 0.72 83.060402 1.323 84.06813 0.339 84.959633 0.584 85.076035 4.019 87.994858 6.136 88.978806 0.534 90.010536 2.747 92.049492 2.092 93.057251 0.715 94.065193 0.329 95.024017 4.693 95.060417 1.183 96.068268 0.281 97.039688 1.398 97.07605 11.73 98.023796 0.351 99.99498 0.276 103.989815 2.946 104.026184 5.551 106.039886 0.322 107.06044 0.419 108.055458 0.295 109.076057 0.642 110.059898 0.472 111.055099 0.342 115.989838 4.405 119.04039 0.36 119.060432 52.366001 120.068336 2.4 121.076065 0.387 122.071335 0.523 123.018913 2.095 128.026245 1.412 128.984695 0.378 129.021347 0.361 129.969101 5.795 129.992905 1.097 131.000702 5.832 133.016312 0.302 134.000046 0.338 134.071442 0.517 135.055389 0.356 136.087067 3.16 137.070938 0.394 145.01619 0.395 146.982101 0.309 146.995667 7.187 147.055069 0.759 147.979813 0.284 148.063263 0.986 150.066315 1.701 152.045609 1.992 155.006744 0.672 155.03714 100.0 155.066666 0.718 155.075302 0.26 157.987823 0.364 158.995697 3.732 162.06636 19.306999 164.082047 0.926 169.061172 0.384 170.047928 0.498 170.995972 0.719 175.014633 2.762 175.998581 0.918 181.016281 0.327 183.032196 47.834 190.061264 0.422 198.006699 1.256 200.05867 0.361 201.042831 2.782 226.037918 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010141318 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=MCE-DRUG NAME=Tipiracil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C1CCCN1Cc1c(Cl)c(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) INCHIAUX=QQHMKNYGKVVGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141318 SCANS=11594 45.756634 0.242 45.759304 0.173 68.049606 0.235 84.959991 0.165 85.076157 0.429 97.07608 0.48 115.989876 0.188 119.060577 0.845 131.000763 0.129 136.087357 0.221 146.995743 0.449 155.037292 7.528 158.99588 0.742 162.066513 2.479 164.08226 0.517 175.014404 0.198 182.97258 0.12 182.982559 0.249 182.994186 0.751 183.001892 0.725 183.032288 100.0 183.063065 0.364 183.070709 0.714 183.081253 0.232 183.09201 0.14 190.061447 0.491 198.006805 0.446 198.042664 0.14 200.058884 0.464 201.042938 7.701 207.088257 0.423 225.985733 0.204 225.998001 0.163 226.03833 30.837 226.091263 0.207 243.064896 3.548 END IONS BEGIN IONS TITLE=CCMSLIB00010141319 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=MCE-DRUG NAME=Tipiracil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C1CCCN1Cc1c(Cl)c(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) INCHIAUX=QQHMKNYGKVVGCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141319 SCANS=11595 155.037048 1.844 158.995926 0.203 162.066086 0.508 173.520309 0.207 182.982101 0.333 182.994171 0.561 183.001587 0.482 183.032089 82.166 183.062576 0.324 183.070419 0.616 200.058212 0.32 201.04274 7.884 207.087769 0.487 225.970337 0.238 225.985428 0.621 225.996292 0.478 226.03804 100.0 226.079865 0.597 226.090469 0.719 243.06456 39.936001 243.122482 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010141320 PEPMASS=355.227 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=MCE-DRUG NAME=etretinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ INCHIAUX=HQMNCQVAMBCHCO-DJRRULDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141320 SCANS=11596 51.02293 1.486 53.038589 1.817 63.022873 2.994 65.038544 19.766001 74.015091 1.333 77.03849 2.78 79.054131 1.135 89.038513 4.545 91.054146 88.192001 93.06974 2.389 95.049103 2.486 98.015114 1.146 103.054146 2.029 105.069725 3.533 107.085281 2.937 115.054169 50.375 116.061974 34.502998 117.069649 2.862 121.064476 3.563 126.04628 1.338 128.061996 4.44 129.069794 11.102 131.085464 100.0 131.096939 2.265 133.101135 3.543 135.080414 9.303 139.054214 1.838 141.069809 20.285 143.085419 3.543 144.056931 17.716 149.09613 6.038 149.715378 5.89 149.717651 3.943 149.720261 2.282 152.061951 1.563 156.093384 3.223 158.072662 1.528 158.109039 1.557 159.080429 86.598999 163.054169 4.341 163.111771 8.559 164.062073 2.541 165.069931 15.048 171.080399 2.698 171.116974 1.704 173.096283 2.669 173.523651 3.372 177.091187 2.621 179.08548 2.085 186.104111 5.318 189.069977 2.364 190.077774 2.27 191.085526 1.499 193.101288 1.524 194.108826 1.088 197.015869 2.478 200.06218 1.182 201.069885 1.142 201.127487 16.336 202.077759 5.948 203.085846 1.987 205.101349 3.736 205.122604 49.910999 206.109131 3.207 207.116974 1.088 209.096146 2.371 209.132416 1.157 215.085907 1.379 220.124878 1.623 221.132462 1.961 222.104187 3.62 223.111923 2.257 224.119431 1.102 236.119507 1.083 237.127808 8.482 251.143112 1.971 252.15094 4.339 267.175201 11.742 276.973511 2.816 281.191101 9.317 294.161926 2.19 309.185913 21.405001 355.227386 4.336 END IONS BEGIN IONS TITLE=CCMSLIB00010141321 PEPMASS=355.227 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=MCE-DRUG NAME=etretinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ INCHIAUX=HQMNCQVAMBCHCO-DJRRULDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141321 SCANS=11597 91.053963 21.872999 93.06974 4.287 105.069626 6.338 107.085281 5.269 116.06189 3.96 117.069389 4.286 121.064476 6.393 129.069626 6.221 131.085449 100.0 131.096939 4.063 133.101135 6.357 135.080414 16.691 141.069778 4.211 149.09613 10.832 149.720261 4.094 159.08049 71.246002 163.111771 15.357 173.096283 4.789 173.523911 5.886 177.091248 4.703 186.104294 8.207 197.015869 4.445 201.127609 19.724001 205.12262 89.545998 237.128525 5.941 267.175201 21.066 276.973511 5.052 281.191101 16.716 294.161926 3.929 309.185913 38.403 355.227386 7.78 END IONS BEGIN IONS TITLE=CCMSLIB00010141322 PEPMASS=355.227 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=MCE-DRUG NAME=etretinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ INCHIAUX=HQMNCQVAMBCHCO-DJRRULDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141322 SCANS=11598 91.053963 53.908001 93.06974 10.565 105.069626 15.62 107.085289 12.986 116.06189 9.761 117.069389 10.562 121.06456 12.129 129.069626 15.332 131.085358 100.0 133.100998 15.667 135.080368 22.392 141.069778 10.378 149.720261 10.091 159.080338 41.345001 163.111847 16.086 186.104294 20.226 237.128525 14.641 END IONS BEGIN IONS TITLE=CCMSLIB00010141323 PEPMASS=355.227 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=MCE-DRUG NAME=etretinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ INCHIAUX=HQMNCQVAMBCHCO-DJRRULDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141323 SCANS=11599 131.085526 79.248001 135.080185 11.133 149.096176 8.839 159.080521 67.706001 163.11171 8.886 201.127762 8.374 205.122589 100.0 267.175018 21.309999 276.973511 5.642 281.190887 18.667 309.185822 42.886002 355.227386 8.688 END IONS BEGIN IONS TITLE=CCMSLIB00010141324 PEPMASS=355.227 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=MCE-DRUG NAME=etretinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ INCHIAUX=HQMNCQVAMBCHCO-DJRRULDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141324 SCANS=11600 107.085274 4.946 121.064407 6.393 131.085419 100.0 131.096939 4.063 133.101334 4.193 135.080582 16.691 149.0961 10.832 159.08049 71.246002 163.111771 15.357 173.096283 4.789 173.523911 5.886 177.091248 4.703 197.015869 4.445 201.127548 19.724001 205.122772 20.653999 267.175385 21.066 281.191345 13.346 294.161926 3.929 309.186218 9.536 END IONS BEGIN IONS TITLE=CCMSLIB00010141325 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141325 SCANS=11601 41.038651 0.116 43.029156 0.234 46.576809 0.728 46.579441 0.928 51.022984 0.081 52.018215 0.628 53.002201 0.289 53.026047 0.079 53.038658 0.334 54.033855 13.052 54.036434 0.205 55.054276 1.206 56.049507 0.236 57.013523 0.096 57.069874 0.343 59.049149 3.679 63.022919 0.161 65.038536 0.365 67.029045 0.877 67.04184 0.12 67.054199 4.615 68.036896 0.629 68.049454 0.183 69.044708 0.125 69.057411 0.13 69.06987 0.732 69.768822 0.216 69.773048 0.191 70.065132 0.126 75.022903 0.163 77.002144 0.138 79.029045 0.867 79.054184 1.677 80.036873 0.203 80.04924 0.139 81.044693 10.641 81.049347 0.154 81.069832 6.945 82.052475 0.077 82.065132 0.509 83.029144 0.079 87.022911 0.069 88.018135 0.112 89.038513 0.696 91.054619 0.125 93.069885 0.507 94.039955 2.189 94.064781 0.13 95.047958 1.065 95.073509 0.115 95.085487 0.811 96.031601 0.156 96.080818 0.22 97.039658 0.411 98.015038 0.076 98.096542 0.125 99.022865 0.516 100.018127 0.23 106.039932 0.283 107.029114 0.257 107.047752 0.075 107.060478 0.184 108.055588 5.139 109.044785 0.18 109.050797 0.203 112.018112 0.114 112.050575 0.337 114.033791 0.252 116.049438 0.341 117.057304 0.922 119.029129 0.257 120.036896 0.057 121.101204 0.259 123.022911 0.089 123.116844 1.075 124.018112 0.197 126.033798 0.302 127.03566 0.252 132.024353 0.111 132.044373 0.08 132.068192 0.431 133.044785 0.229 134.040009 0.336 134.059982 0.276 137.039642 0.158 138.033768 0.417 138.127869 0.264 139.035339 0.331 140.049408 0.216 141.044662 0.078 144.044388 0.211 145.02597 0.127 145.032196 0.097 146.040009 0.454 147.01033 0.153 147.035233 0.438 147.047867 0.109 148.018082 0.086 149.712433 0.13 149.715408 0.314 149.718353 0.226 149.721207 0.076 149.722794 0.058 150.03363 0.069 151.03537 0.16 151.0616 0.299 152.050613 0.076 154.039871 0.335 154.046112 0.408 154.065048 0.093 156.024368 0.087 156.068192 0.056 157.026031 0.152 157.045029 0.089 158.04007 0.367 159.041656 1.648 160.043167 0.07 161.050903 0.202 162.054993 0.719 164.030594 0.126 164.050583 0.25 165.044754 0.641 166.046356 7.117 166.052643 0.147 167.060349 0.179 168.044388 0.095 168.068222 0.301 169.026077 0.069 170.033951 0.193 170.040359 0.077 171.035477 0.103 171.041824 0.452 172.037018 1.127 173.051193 0.63 173.517838 0.138 173.521805 0.321 173.523178 0.197 173.52504 0.279 174.052704 1.83 176.030731 0.174 178.046402 0.061 179.061462 0.334 181.057327 2.686 181.076035 0.061 183.042023 0.266 183.055557 0.085 183.079086 0.256 184.036957 0.93 184.055832 0.128 185.045807 0.34 185.051025 0.327 186.052551 1.015 187.060425 0.073 188.050751 0.145 188.061996 0.174 189.045898 0.176 190.046631 0.358 191.041489 0.292 192.055466 0.142 193.0634 0.217 194.070084 0.121 195.055435 0.3 196.036789 0.103 196.043304 0.056 197.051056 1.726 198.046188 0.095 198.052521 0.322 199.050476 0.153 199.053955 0.079 201.063721 0.466 202.047516 0.194 205.057236 0.202 207.066711 0.289 208.036896 0.059 208.068344 0.07 208.072403 0.316 208.074554 0.442 209.082489 0.128 210.053406 0.258 210.059097 0.074 210.091003 0.193 211.048096 0.06 211.054184 0.128 211.066101 0.202 212.055679 0.101 212.06189 0.976 213.046158 0.094 213.063873 0.229 215.04158 0.138 217.05748 1.933 218.058868 0.068 219.066711 0.761 222.046494 0.208 223.054016 0.057 224.063766 0.198 225.063751 1.873 228.074585 1.076 232.068344 0.537 235.048569 0.25 236.055801 0.097 237.057251 0.165 237.06366 1.873 238.058838 0.062 238.065063 0.188 238.071198 0.147 239.072952 8.19 240.076462 0.174 242.052536 0.678 243.060501 0.353 244.068237 0.366 249.063507 0.105 250.071533 1.173 251.066559 0.138 251.069763 0.337 251.078445 0.171 252.074539 3.894 257.063324 0.352 258.071198 1.216 259.079102 6.876 262.058807 1.181 263.066986 0.845 264.074463 1.483 278.077911 0.575 278.992401 0.205 279.013458 0.678 279.027954 0.511 279.067047 0.181 279.085419 100.0 279.099396 0.163 279.103394 0.232 279.141266 0.534 279.157745 0.674 279.178375 0.277 279.198395 0.164 280.08786 0.221 291.085327 0.189 302.090149 0.186 303.085754 0.179 304.094757 0.265 305.101471 0.594 317.1008 0.513 331.115997 0.149 359.148407 0.306 401.196136 0.446 419.072693 0.301 419.205048 44.497002 419.2724 0.137 419.309113 0.169 419.33844 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010141326 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141326 SCANS=11602 41.038651 0.116 43.029152 0.234 46.576809 0.728 46.579441 0.928 52.018223 0.628 53.002201 0.289 53.038658 0.334 54.033859 13.052 54.036434 0.205 55.054276 1.206 56.049507 0.236 57.069874 0.343 59.049149 3.679 65.038536 0.365 67.029037 0.877 67.04184 0.12 67.054199 4.615 68.036896 0.288 68.049454 0.183 69.044708 0.125 69.057411 0.13 69.06987 0.732 69.768822 0.216 69.773582 0.191 70.065132 0.126 79.029022 0.867 79.054184 1.677 80.04924 0.139 81.044693 10.641 81.049347 0.154 81.069832 6.945 82.065132 0.509 91.054619 0.125 93.069885 0.507 94.039978 2.189 94.064781 0.13 95.048058 1.065 95.073509 0.115 95.085487 0.811 96.031601 0.156 96.080818 0.22 97.039673 0.411 98.096542 0.125 106.039917 0.283 107.060478 0.184 108.055588 5.139 109.050797 0.203 112.050644 0.337 117.057365 0.859 121.101204 0.259 123.116844 1.075 127.036034 0.252 132.068192 0.431 134.039734 0.151 138.127869 0.264 139.035294 0.287 151.035339 0.13 151.061646 0.299 154.045959 0.408 157.026077 0.152 159.041702 1.648 161.050858 0.202 162.054993 0.719 164.050842 0.25 166.046387 7.117 168.068146 0.301 171.041946 0.452 172.03714 1.127 173.051315 0.63 173.517838 0.138 173.520981 0.321 174.052765 1.83 176.030731 0.154 179.061356 0.334 181.057343 2.686 183.042328 0.245 183.079041 0.256 184.036987 0.93 184.055832 0.128 185.046677 0.34 186.052521 1.015 188.062302 0.174 190.046707 0.358 191.041412 0.292 192.055145 0.127 193.063095 0.198 194.070084 0.121 195.055496 0.3 197.051102 1.726 198.052338 0.322 199.050476 0.153 201.063736 0.466 202.047424 0.194 205.057159 0.202 208.072403 0.316 209.082733 0.128 210.053787 0.258 210.091248 0.193 211.065872 0.202 212.0616 0.976 213.063873 0.229 215.041275 0.13 217.05751 1.933 219.066574 0.761 222.046417 0.208 224.063766 0.198 225.063843 1.873 228.074661 1.076 232.068375 0.537 235.048782 0.25 237.063705 1.873 238.070938 0.147 239.073135 5.736 240.076462 0.174 242.052475 0.678 243.060715 0.353 244.068253 0.366 250.071579 1.173 251.069763 0.337 251.077972 0.171 252.074615 3.894 258.071045 1.216 259.079163 6.876 262.058868 1.181 263.067169 0.845 264.074524 1.483 278.077972 0.575 278.992401 0.205 279.013458 0.678 279.027954 0.511 279.085449 100.0 279.141266 0.534 279.157745 0.674 279.178375 0.277 279.198395 0.164 280.08786 0.221 291.085327 0.189 302.090149 0.186 303.085754 0.179 304.094757 0.265 305.101471 0.594 317.1008 0.513 331.115997 0.149 359.148407 0.306 401.196136 0.446 419.072693 0.301 419.205048 44.497002 419.2724 0.137 419.309113 0.169 419.33844 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010141327 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141327 SCANS=11603 46.577194 0.126 46.579639 0.108 53.0387 0.128 54.033871 2.665 55.054283 0.615 56.049477 0.128 57.069908 0.31 59.04916 1.644 65.038544 0.169 67.029076 0.18 67.054207 4.615 68.049622 0.121 69.05732 0.13 69.069885 0.732 69.768761 0.216 69.773582 0.191 70.065178 0.123 79.029076 0.138 79.054214 0.838 81.044701 2.895 81.069832 6.945 82.06514 0.509 93.069923 0.507 94.03997 0.693 95.048218 0.255 95.085495 0.811 96.08075 0.194 97.039856 0.124 98.096542 0.125 107.060493 0.184 108.055634 1.866 112.050621 0.189 121.101204 0.259 123.116844 1.075 138.127869 0.264 159.041992 0.269 162.054901 0.209 166.046524 1.125 172.03746 0.214 173.05162 0.149 173.517838 0.138 173.52153 0.321 174.052948 0.415 181.05748 0.639 184.037262 0.227 186.052246 0.232 197.051041 0.388 201.063858 0.21 212.061874 0.201 217.057632 0.392 219.067017 0.194 225.064026 0.445 228.075119 0.314 232.068054 0.115 237.063797 0.511 239.073517 1.595 240.07756 0.115 242.052811 0.254 244.06842 0.183 250.071732 0.313 251.077972 0.171 252.074707 2.44 258.071106 0.351 259.079254 3.863 262.059082 0.36 263.067413 0.428 264.074585 1.483 278.07785 0.374 278.992401 0.205 279.013519 0.678 279.027985 0.511 279.08551 100.0 279.141144 0.534 279.157806 0.674 279.178375 0.277 279.198395 0.164 280.08786 0.221 302.090302 0.186 304.094757 0.265 305.101593 0.329 317.100769 0.443 331.115875 0.142 359.148651 0.306 401.196106 0.446 419.205353 5.459 419.2724 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010141328 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141328 SCANS=11604 46.576744 1.635 46.579418 2.084 173.519562 0.282 279.084229 0.369 419.072693 0.677 419.204987 100.0 419.309113 0.38 419.33844 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010141329 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141329 SCANS=11605 41.038651 0.199 43.029152 0.402 52.018223 1.08 53.002201 0.497 53.038643 0.574 54.033855 22.436001 54.036434 0.352 55.054272 2.073 56.049526 0.406 57.069843 0.59 59.049141 6.323 65.038528 0.628 67.02903 1.507 67.04184 0.207 67.054199 7.825 68.036896 0.495 68.049347 0.315 69.044708 0.214 69.05751 0.222 69.069855 1.163 69.768921 0.236 70.065086 0.217 79.029015 1.49 79.054169 2.882 80.04924 0.239 81.044693 18.292 81.049347 0.264 81.069824 10.649 82.065125 0.552 91.054619 0.215 93.069839 0.654 94.039978 3.763 94.064781 0.223 95.048019 1.831 95.073509 0.199 95.085472 1.003 96.031601 0.268 96.080879 0.378 97.039619 0.707 106.039917 0.486 107.060463 0.308 108.055573 8.833 109.050797 0.349 112.050659 0.578 117.057365 1.476 123.116852 0.366 127.036034 0.433 132.068192 0.74 134.039734 0.259 139.035294 0.494 151.035339 0.224 151.061646 0.514 154.045959 0.701 157.026077 0.262 159.041656 2.834 161.050858 0.347 162.055023 1.236 164.050842 0.43 166.046371 12.234 168.068146 0.518 171.041946 0.777 172.037079 1.938 173.051239 1.083 174.052719 3.145 176.030731 0.264 179.061356 0.575 181.057312 4.617 183.042328 0.421 183.079041 0.441 184.036926 1.599 184.055832 0.219 185.046677 0.585 186.052582 1.745 188.062302 0.299 190.046707 0.615 191.041412 0.502 192.055145 0.219 193.063095 0.341 194.070084 0.208 195.055496 0.516 197.051117 2.968 198.052338 0.554 199.050476 0.263 201.063675 0.801 202.047424 0.333 205.057159 0.348 208.072403 0.543 209.082733 0.22 210.053787 0.443 210.091248 0.332 211.065872 0.346 212.061539 1.677 213.063873 0.393 215.041275 0.223 217.057495 3.322 219.066467 1.308 222.046417 0.358 224.063766 0.34 225.063797 3.22 228.074524 1.85 232.068436 0.924 235.048782 0.43 237.063675 3.22 238.070938 0.253 239.073029 9.861 240.075745 0.3 242.052353 1.166 243.060715 0.607 244.068176 0.629 250.071533 2.017 251.069763 0.579 252.074554 6.694 258.071014 2.09 259.079102 11.82 262.058807 2.03 263.067047 1.453 264.074463 1.993 278.078064 0.988 279.013367 0.592 279.027893 0.455 279.085358 100.0 279.141418 0.608 279.157623 0.733 291.085327 0.326 302.089966 0.274 303.085754 0.308 304.094788 0.379 305.10141 1.021 317.10083 0.882 331.116089 0.257 359.148132 0.474 401.196289 0.213 419.207336 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010141330 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141330 SCANS=11606 46.577194 0.126 46.579639 0.108 53.0387 0.128 54.033886 2.665 55.054283 0.615 56.049477 0.128 57.069908 0.31 59.04916 1.644 65.038544 0.169 67.029076 0.18 67.05423 4.615 68.049622 0.121 69.05732 0.13 69.069885 0.732 69.768761 0.216 69.773582 0.191 70.065178 0.123 79.029076 0.138 79.054214 0.838 81.044731 2.895 81.069862 6.945 82.06514 0.509 93.069923 0.507 94.03997 0.693 95.048218 0.255 95.085495 0.811 96.08075 0.194 97.039856 0.124 98.096542 0.125 107.060493 0.184 108.055634 1.866 112.050621 0.189 121.101204 0.259 123.116844 1.075 138.127869 0.264 159.041992 0.269 162.054901 0.209 166.046524 1.125 172.03746 0.214 173.05162 0.149 174.052948 0.415 181.05748 0.639 184.037262 0.227 186.052246 0.232 197.051041 0.388 201.063858 0.21 212.061874 0.201 217.057632 0.392 219.067017 0.194 225.064026 0.445 228.075119 0.314 232.068054 0.115 237.063797 0.511 239.073517 1.595 240.07756 0.115 242.052811 0.254 244.06842 0.183 250.071732 0.313 251.077972 0.171 252.074692 2.44 258.071106 0.351 259.079254 3.863 262.059082 0.36 263.067413 0.428 264.074585 1.483 278.07785 0.374 278.992401 0.205 279.013519 0.678 279.027985 0.511 279.08548 100.0 279.141144 0.534 279.157806 0.674 279.178375 0.277 279.198395 0.164 280.08786 0.221 302.090302 0.186 304.094757 0.265 305.101593 0.329 317.100769 0.443 331.115875 0.142 359.148651 0.306 401.196106 0.446 419.205292 5.459 419.2724 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010141331 PEPMASS=419.205 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=MCE-DRUG NAME=TP-3654 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)[C@H]1CC[C@H](Nc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3cc2)CC1 INCHI=InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17- INCHIAUX=XRNVABDYQLHODA-JCNLHEQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141331 SCANS=11607 46.576744 1.635 46.579418 2.084 279.084229 0.369 419.072693 0.677 419.204987 100.0 419.309113 0.38 419.33844 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010141332 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141332 SCANS=11608 41.038628 2.409 59.049023 3.69 70.065018 1.699 82.065086 0.9 84.080597 1.581 91.054176 1.184 103.054214 1.031 103.074905 2.728 115.054199 1.797 128.061935 1.987 129.069794 1.026 130.065109 1.479 141.069855 6.866 149.704529 1.646 149.708099 1.47 149.710526 0.835 149.713226 5.421 149.716248 5.43 149.718063 2.613 149.719772 3.832 149.722855 0.754 149.725784 1.561 149.729706 1.51 152.062042 1.047 153.069839 2.177 154.065063 0.988 154.077637 1.046 155.085464 1.499 156.080765 1.491 157.064682 0.912 161.059662 2.569 165.069916 7.395 166.065125 1.0 166.077728 0.836 167.073105 1.724 167.085632 1.085 168.057022 0.721 168.080856 1.829 169.064743 2.76 170.096375 2.225 172.112076 1.88 173.519913 3.655 173.522263 2.94 173.524323 4.246 173.526794 1.57 173.527908 3.713 178.077896 3.038 179.085541 3.065 180.08078 0.824 181.064789 1.767 182.060272 0.791 182.072906 1.051 182.096512 2.909 183.067993 4.771 183.080536 2.923 184.052109 0.951 184.075821 2.252 185.05983 2.328 187.075287 3.903 190.077805 0.902 191.072906 1.107 192.080719 2.049 193.064728 1.793 194.096207 0.817 196.075714 2.916 196.112183 1.436 197.059738 1.687 197.096161 1.133 197.119751 1.311 206.096695 1.686 208.112228 0.811 210.067871 0.833 210.091553 3.113 211.062912 3.277 211.0755 15.059 212.070816 22.049 217.089157 0.736 220.075943 1.271 222.127731 0.906 224.070709 0.986 224.107132 3.71 225.078461 0.822 225.091034 3.311 225.114853 2.186 234.091537 0.848 236.107071 1.144 237.078842 1.065 237.091232 1.06 238.086456 2.563 238.159134 1.635 250.122696 1.314 251.130402 0.925 252.102005 6.28 253.109787 18.782 254.117416 1.007 264.102142 0.967 266.153839 5.472 279.12558 2.164 294.149139 100.0 634.358887 3.126 652.368103 2.487 END IONS BEGIN IONS TITLE=CCMSLIB00010141333 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141333 SCANS=11609 59.048923 8.964 70.064987 4.127 84.080498 3.84 103.074905 6.628 161.059723 6.242 165.070023 5.124 172.112076 4.568 173.519485 8.879 173.524994 9.804 173.529007 9.02 211.075668 13.44 212.071075 45.858002 252.102432 5.855 253.110001 26.132999 266.153503 4.004 294.149353 100.0 634.358887 7.594 652.368103 6.041 END IONS BEGIN IONS TITLE=CCMSLIB00010141334 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141334 SCANS=11610 59.048973 19.547001 70.064987 9.0 161.059723 13.611 165.070023 11.173 172.112015 9.516 173.526001 20.702999 173.528763 16.479 211.07576 29.308001 212.071075 100.0 252.102432 12.768 253.110214 56.986 266.153503 8.731 294.150055 43.407001 END IONS BEGIN IONS TITLE=CCMSLIB00010141335 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141335 SCANS=11611 59.048859 7.121 84.080498 3.84 103.074905 6.628 172.112137 4.568 173.519485 8.879 173.528458 9.02 211.075516 9.085 253.109573 12.755 294.149048 100.0 634.357971 7.283 END IONS BEGIN IONS TITLE=CCMSLIB00010141336 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141336 SCANS=11612 173.524033 51.580002 173.529785 45.929001 294.150208 100.0 634.359741 39.956001 652.368103 31.785 END IONS BEGIN IONS TITLE=CCMSLIB00010141337 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141337 SCANS=11613 59.048962 18.767 70.06517 9.838 161.059509 14.877 165.070038 12.213 172.112015 10.402 173.528763 18.011999 211.075836 32.035999 212.07106 100.0 252.103439 10.935 253.110336 59.632999 294.150055 40.511002 END IONS BEGIN IONS TITLE=CCMSLIB00010141338 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141338 SCANS=11614 59.048813 7.121 84.080498 3.84 103.07489 5.079 172.112137 4.568 173.519485 8.879 211.075424 9.085 253.10936 12.755 294.148987 100.0 634.357971 7.283 END IONS BEGIN IONS TITLE=CCMSLIB00010141339 PEPMASS=652.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Naloxegol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 INCHIAUX=XNKCCCKFOQNXKV-ZRSCBOBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141339 SCANS=11615 173.524033 51.580002 294.150116 100.0 634.359741 39.956001 652.368103 31.785 END IONS BEGIN IONS TITLE=CCMSLIB00010141351 PEPMASS=311.164 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=MCE-DRUG NAME=Avobenzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141351 SCANS=11627 40.274078 0.216 41.038578 0.52 42.033829 0.09 50.015083 0.264 51.022888 11.683 52.030693 0.148 53.038509 2.294 54.009968 0.22 54.046341 3.781 55.017773 0.226 55.054138 1.928 57.069786 3.449 61.00724 0.082 62.014992 0.733 62.018135 0.265 63.0228 12.831 64.030632 9.252 65.03849 1.549 66.046272 0.163 67.0541 0.191 68.996895 4.857 74.930496 0.296 76.030663 0.1 76.927567 0.82 77.038406 27.204 77.040962 0.227 78.046257 0.711 79.021141 0.263 79.054062 4.126 81.03334 1.148 89.038445 1.226 90.04628 2.755 91.050713 0.077 91.054062 14.967 91.056953 0.163 92.022057 0.107 92.02549 30.823999 92.028091 0.373 92.030853 0.078 92.036682 1.505 92.061981 0.114 93.06971 1.645 94.041061 0.552 95.048965 30.239 95.051682 0.467 102.046234 0.248 103.0541 5.008 104.061897 0.12 105.033295 1.719 105.04454 5.233 105.06971 16.955 105.073853 0.159 107.048973 1.746 107.085365 0.369 109.064552 2.031 115.054131 4.964 116.061974 0.585 117.069756 11.093 118.064941 0.163 118.077568 17.000999 118.079643 0.149 118.082436 0.13 121.06469 0.086 125.059471 7.511 125.061813 0.082 128.061874 0.171 129.069702 0.133 131.049042 0.453 131.085403 1.603 133.10112 0.745 135.01976 0.329 135.024612 0.22 135.034286 0.219 135.03772 0.651 135.043869 100.0 135.046432 1.203 135.048584 1.11 135.051865 0.295 135.054626 4.961 135.059097 0.095 135.06311 0.273 135.068161 0.368 146.072479 10.248 147.043884 0.904 149.715286 0.327 149.718719 0.442 150.06749 1.0 151.111572 0.695 154.94194 0.266 155.026123 0.169 161.064484 0.237 161.070938 0.174 161.074463 0.067 161.08345 0.119 161.085495 0.163 161.087921 0.469 161.095871 90.762001 161.100082 0.076 161.103989 0.385 161.106689 1.243 161.119232 0.066 161.127594 0.222 163.054123 0.064 165.069641 0.093 170.955032 0.183 172.952362 0.554 173.521912 0.086 173.524673 0.185 177.05455 2.737 190.962708 0.295 203.106476 0.801 232.955368 0.242 237.091934 0.144 250.965988 0.282 255.101349 0.763 311.163696 14.548 311.194824 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010141352 PEPMASS=311.164 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=MCE-DRUG NAME=Avobenzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141352 SCANS=11628 53.038292 0.763 55.053993 0.746 57.069687 1.977 62.018135 0.578 68.99675 2.941 74.930496 0.647 76.927567 1.79 77.038277 1.749 79.021141 0.574 79.053864 1.854 91.053841 4.572 92.025436 2.105 93.069519 0.501 94.040794 0.402 95.048782 8.979 105.033264 1.196 105.044342 1.997 105.069504 5.501 107.048943 1.014 109.064529 1.08 117.069344 0.467 118.077446 2.588 125.05941 8.599 131.085495 0.878 133.101135 0.586 135.01976 0.718 135.024612 0.48 135.043854 100.0 135.054306 4.806 135.06311 0.596 135.068161 0.804 146.072495 9.321 147.044098 0.668 149.719101 0.966 150.067703 0.472 151.111557 1.268 154.94194 0.58 155.026123 0.369 161.064484 0.517 161.070938 0.38 161.095947 71.847 161.127594 0.485 170.955032 0.401 172.952362 1.209 173.526535 0.356 177.054688 5.033 190.962708 0.644 203.1064 1.75 232.955368 0.528 237.092346 0.314 250.965988 0.617 255.101425 1.334 311.163696 31.77 311.194824 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010141353 PEPMASS=311.164 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=MCE-DRUG NAME=Avobenzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141353 SCANS=11629 53.038292 1.028 55.053993 1.005 57.06958 2.664 62.018135 0.779 68.99675 3.961 74.930496 0.872 76.927567 2.411 77.038277 2.356 79.020973 0.427 79.053864 2.498 91.053841 6.159 92.025436 2.836 93.069519 0.675 94.040794 0.541 95.048782 12.096 105.033134 1.612 105.044342 2.691 105.069504 7.411 107.048943 1.365 109.064529 1.455 117.069344 0.629 118.077446 3.486 125.05941 11.584 131.085495 1.183 133.101135 0.79 135.019653 0.485 135.043762 100.0 135.054825 6.474 135.063751 0.535 135.068344 0.878 146.072495 12.557 147.043976 0.879 150.067703 0.636 151.111557 1.709 155.026123 0.498 161.095901 75.855003 161.12764 0.559 172.952545 0.669 177.054611 0.504 END IONS BEGIN IONS TITLE=CCMSLIB00010141354 PEPMASS=311.164 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=MCE-DRUG NAME=Avobenzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141354 SCANS=11630 57.069954 0.804 79.021278 0.574 105.033485 0.727 135.019836 0.718 135.024612 0.48 135.044022 100.0 135.063431 0.527 135.068176 0.703 147.044205 0.668 154.94194 0.58 161.064484 0.517 161.070938 0.38 161.0961 71.847 161.127563 0.485 170.955032 0.401 172.952454 1.209 177.05481 5.033 190.962967 0.408 203.106583 1.75 237.092346 0.314 255.10144 1.334 311.164215 8.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141355 PEPMASS=311.164 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=MCE-DRUG NAME=Avobenzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141355 SCANS=11631 79.02108 0.522 135.01973 0.495 135.043747 100.0 135.053055 2.092 135.062393 0.624 135.068008 0.842 149.719101 1.012 161.095749 49.155998 172.952042 0.694 173.526535 0.373 177.054504 3.132 190.96254 0.675 203.106064 1.028 232.955368 0.553 250.965988 0.646 255.101395 1.083 311.163574 33.278 311.194824 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010141356 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141356 SCANS=11632 41.252632 0.083 42.033855 20.011999 44.01313 0.101 44.049305 7.009 44.051601 0.405 45.033447 0.093 50.01506 0.275 51.022888 3.801 51.508766 0.187 52.030704 0.099 53.002129 0.072 55.012478 0.067 55.05418 0.169 56.049351 0.715 59.51413 0.17 59.517262 0.171 63.022785 0.309 65.038437 0.609 67.017715 4.598 68.012993 0.337 68.049339 0.095 69.033051 0.122 70.028526 1.397 72.044174 2.271 72.983734 0.161 73.522591 0.069 74.014931 0.659 74.059891 3.431 75.022758 20.252001 75.025223 0.19 76.030579 1.347 77.038467 0.713 80.049278 0.094 84.04409 0.388 87.022736 0.156 88.030548 0.726 89.038391 2.258 90.046227 0.169 91.0541 6.441 94.064819 0.169 95.049034 0.62 96.044029 0.777 98.059616 0.354 98.999405 0.474 99.022934 0.058 99.044022 0.348 100.038994 0.124 101.038437 4.218 102.046257 31.468 102.049965 0.313 103.054054 0.175 104.049225 0.096 105.033455 0.936 105.04467 0.118 109.064659 0.102 110.999474 0.078 113.015198 0.319 113.038383 0.784 114.033646 0.124 114.046211 2.646 115.049217 0.079 115.054077 17.493999 115.057732 0.247 116.049355 0.994 116.061867 5.192 117.057205 0.184 117.069855 0.085 119.049019 8.524 120.044128 0.201 122.059708 0.383 122.99939 0.155 124.039009 0.637 125.015038 0.804 126.046272 0.27 126.054642 0.245 127.054153 0.554 128.049255 3.388 128.061905 5.263 129.009888 0.108 129.044556 9.74 129.057053 0.839 129.069656 0.868 130.041321 0.108 130.06488 0.151 130.077469 0.272 132.056763 0.766 133.06456 0.485 134.059891 0.124 137.009232 0.211 137.015106 35.131001 137.017792 0.419 137.020874 0.438 137.023087 0.135 138.010376 0.374 138.055145 0.195 138.994339 0.96 139.03064 0.248 140.026062 2.747 140.049316 2.607 140.061798 0.066 141.009949 0.217 141.057098 0.613 141.069733 0.372 142.041092 2.245 142.058426 0.214 142.064987 34.616001 142.067719 0.342 142.070831 0.344 142.073273 0.106 142.077393 0.446 143.049133 0.232 143.060181 0.171 143.066147 0.106 143.072845 21.917999 143.075592 0.14 143.078766 0.216 144.0569 0.202 145.064682 1.2 146.059875 0.872 148.0392 0.808 149.005875 0.077 149.008499 0.291 149.015045 48.034 149.017899 0.802 149.022095 0.396 149.026047 0.151 149.029572 0.152 149.701965 0.092 149.70549 0.062 149.710938 0.121 149.71344 0.192 149.716171 0.45 149.718796 0.166 149.7211 0.063 149.723007 0.079 149.729065 0.089 151.030716 2.742 152.061737 0.081 154.064896 0.972 155.025696 3.368 155.060196 0.572 155.072723 0.588 156.044144 0.721 156.080566 3.133 157.051956 1.286 157.088364 2.161 159.043961 0.354 160.075546 2.323 162.022995 0.158 163.030792 4.993 164.025986 1.52 164.997269 0.064 165.001831 0.219 165.010086 36.699001 165.013382 0.378 165.016907 0.332 165.020538 0.129 165.044037 0.178 165.046326 0.08 166.041656 0.16 166.049637 0.169 166.064957 0.127 166.085968 0.059 167.025513 0.069 167.072891 0.39 168.080566 0.138 169.041443 0.097 169.088577 0.27 170.051453 0.187 170.060013 30.030001 170.06752 0.277 170.070908 0.082 171.044083 1.059 171.067856 0.574 172.096893 0.699 173.514801 0.118 173.521988 0.186 173.524734 0.239 173.526459 0.103 173.532379 0.118 174.05484 0.102 175.030807 0.493 176.026245 0.166 176.034332 4.554 177.010162 3.966 177.033875 0.806 177.04657 0.069 178.018082 0.06 178.032623 0.135 178.041855 19.507 178.050919 0.14 179.025803 0.083 179.073013 0.131 180.064987 0.174 180.080994 0.559 181.088852 0.901 182.059982 0.099 183.02063 0.394 183.068161 0.13 184.056732 0.135 184.075699 8.923 185.083466 3.84 186.05484 0.111 189.010208 0.358 189.020981 0.08 189.046539 0.238 190.04158 0.311 191.025848 0.339 192.021042 0.588 192.057343 2.912 194.03688 0.301 195.104233 0.161 196.07576 1.083 197.083588 1.069 198.09137 0.318 202.041595 0.321 202.086227 8.912 203.025925 0.143 203.049896 0.205 204.021271 0.471 204.057465 1.424 205.00502 0.185 206.018707 0.142 206.021896 0.205 206.02533 0.76 206.027542 0.563 206.036697 100.0 206.045868 0.402 206.048264 0.614 206.051346 0.251 206.054626 0.104 206.057693 0.09 206.060059 0.064 208.060577 5.818 208.075684 0.141 209.083664 0.751 211.052124 0.167 212.070663 0.697 213.078415 5.032 214.041946 0.514 215.025635 0.193 215.048569 0.143 216.058044 0.458 218.036835 0.503 219.020752 0.135 220.036179 0.11 220.039566 0.194 220.052307 33.262001 220.062347 0.19 220.06485 0.251 220.068375 0.072 221.036362 0.128 221.060318 0.097 222.091339 0.118 223.086121 0.07 224.07103 0.988 225.078857 0.833 226.086868 0.45 230.038086 0.197 230.074524 0.196 230.081161 3.128 231.045166 0.166 231.069016 0.445 232.052658 2.971 233.060593 0.974 234.06842 0.414 236.070679 0.115 238.006134 0.552 238.017639 0.417 238.040817 0.069 238.044739 0.116 238.048859 0.364 238.051605 0.314 238.062912 87.503998 238.074402 0.179 238.077332 0.313 238.081024 0.137 238.08432 1.073 238.087341 0.125 238.106857 0.487 238.120026 0.582 238.136093 0.241 240.102386 0.414 242.037659 0.34 243.045563 0.249 244.052841 0.635 248.032074 0.087 248.047119 15.155 248.052704 0.211 248.062378 0.116 251.09639 0.249 252.066116 0.179 252.1026 0.334 258.066101 0.129 258.112518 0.325 259.073669 0.115 260.047699 2.552 261.055267 0.237 262.062744 0.138 266.057373 0.574 270.032715 0.697 271.039886 0.172 275.09433 0.06 276.07843 0.065 278.083313 0.128 286.063477 0.195 288.04248 0.261 294.011566 0.297 294.027527 0.25 294.069336 0.194 294.089111 38.839001 294.104553 0.163 294.108459 0.185 294.151581 0.177 294.167114 0.273 295.107422 0.24 303.089325 0.504 306.053314 0.451 320.06781 1.344 331.084381 0.178 332.067963 0.064 334.083771 0.397 346.083893 0.274 360.099457 0.647 377.126007 3.915 392.126251 0.902 409.148651 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010141357 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141357 SCANS=11633 42.033566 1.696 44.049271 8.01 44.051601 0.463 56.049114 0.446 59.513641 0.195 59.517262 0.195 67.017395 0.652 69.033051 0.139 70.028252 0.514 72.043877 0.745 74.059563 0.869 75.022423 0.171 84.044044 0.443 91.053795 0.504 94.064781 0.193 96.043945 0.888 98.059616 0.405 100.038994 0.142 101.038361 0.301 102.045975 2.345 115.053932 2.746 116.061691 1.249 119.04895 0.504 120.044128 0.23 122.059669 0.438 124.038994 0.728 125.014915 0.742 126.054619 0.28 128.04924 0.664 128.061661 0.683 129.044434 0.586 129.056976 0.214 129.069595 0.322 133.064362 0.17 137.015015 7.724 138.010315 0.275 138.055252 0.222 138.994324 1.097 139.030319 0.133 140.025894 0.806 140.04924 0.705 141.009842 0.241 141.069656 0.2 142.040512 0.184 142.064896 8.773 142.077057 0.321 143.072754 5.052 145.064667 0.31 146.05983 0.426 148.0392 0.924 149.015076 12.997 149.025955 0.172 149.029572 0.173 149.717148 0.227 151.030762 1.227 154.065201 0.145 155.025574 0.795 155.060089 0.156 155.072739 0.142 156.044067 0.397 156.080643 1.118 157.051834 0.297 157.088379 0.81 159.044113 0.139 160.075424 1.279 163.030807 2.086 164.025986 0.761 165.010147 12.864 165.044037 0.203 166.049667 0.194 167.073059 0.238 168.080536 0.152 169.088608 0.308 170.060089 13.513 171.044189 0.462 171.067795 0.322 172.096893 0.799 173.514801 0.135 173.522751 0.227 173.525925 0.2 173.532379 0.134 175.030853 0.563 176.034348 5.204 177.010391 1.393 177.034302 0.189 178.041977 6.473 179.073013 0.15 180.064987 0.199 180.081131 0.639 181.088943 1.029 183.020645 0.45 183.068863 0.138 184.056732 0.154 184.075821 3.192 185.083725 1.602 189.010254 0.374 189.046539 0.272 190.04158 0.352 191.025879 0.387 192.021561 0.274 192.057648 1.092 194.037537 0.157 195.104233 0.183 196.075851 1.238 197.083694 1.221 198.091507 0.364 202.041382 0.21 202.08609 1.558 203.025925 0.163 203.05011 0.234 204.021622 0.188 204.057632 1.627 206.036774 10.731 208.060577 6.648 209.083755 0.858 211.052277 0.182 212.071198 0.303 213.078674 1.051 214.042053 0.587 215.025742 0.221 215.048569 0.164 216.058243 0.524 218.036972 0.574 219.020752 0.154 220.052719 8.445 222.091339 0.134 224.071243 1.13 225.078964 0.952 226.08699 0.515 230.038086 0.226 230.074524 0.224 230.081268 0.781 231.045166 0.189 231.069321 0.509 232.052933 3.396 233.060913 1.113 234.068665 0.473 236.070679 0.131 238.006134 0.631 238.017639 0.477 238.062851 100.0 238.08432 1.226 238.087341 0.142 238.106857 0.556 238.120026 0.665 238.136093 0.275 240.102386 0.473 242.037659 0.389 243.045563 0.285 244.05304 0.725 248.047379 2.965 251.09639 0.285 252.066452 0.204 252.1026 0.382 258.066101 0.148 258.113037 0.162 259.073669 0.132 260.048035 2.917 261.055267 0.271 262.062744 0.158 266.056824 0.197 270.032715 0.796 271.039886 0.197 278.083313 0.146 286.06369 0.223 288.042908 0.298 294.011566 0.339 294.027527 0.285 294.089233 44.384998 294.151581 0.202 294.167114 0.312 295.107483 0.274 303.089386 0.576 306.053894 0.516 320.06781 1.535 331.084381 0.203 334.084045 0.278 346.083893 0.313 360.099457 0.74 377.126038 4.474 392.126251 1.03 409.148651 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010141358 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141358 SCANS=11634 42.033566 12.55 44.049206 59.278999 44.051601 3.426 44.05254 1.955 56.049114 3.298 67.017395 4.821 69.033051 1.031 70.028252 3.801 72.043877 5.513 74.059563 6.429 75.022423 1.264 84.04393 3.278 91.053795 3.733 94.064781 1.428 96.043945 6.572 98.059616 2.996 100.038994 1.049 101.038361 2.229 102.045975 17.351999 115.053932 20.320999 116.061691 9.247 119.04895 3.73 120.044128 1.704 122.059669 3.242 124.038994 5.387 125.014915 5.49 126.054619 2.072 128.04924 4.916 128.061661 5.052 129.044434 4.34 129.056976 1.583 129.069595 2.385 133.064362 1.257 137.015015 57.16 138.010315 2.034 138.055252 1.646 138.994324 8.122 139.030319 0.986 140.025894 5.966 140.04924 5.221 141.009842 1.784 141.069656 1.479 142.040512 1.362 142.064896 64.927002 142.077057 2.374 143.072754 37.388 145.064667 2.298 146.05983 3.155 148.0392 6.835 149.015076 96.186996 149.025955 1.275 149.029572 1.282 151.030762 9.081 154.065201 1.072 155.025574 5.883 155.060089 1.153 155.072739 1.049 156.044067 2.939 156.080643 8.272 157.051834 2.197 157.088379 5.992 159.044113 1.031 160.075424 9.464 163.030807 15.434 164.025986 5.63 165.010132 95.199997 165.044037 1.505 166.049667 1.432 167.073059 1.763 168.080536 1.126 169.088608 2.283 170.060104 100.0 171.044189 3.416 171.067795 2.383 173.514801 1.002 173.532379 0.994 175.030853 4.17 176.034348 38.514 177.010391 10.311 177.034302 1.398 178.041977 47.900002 179.073013 1.109 180.064987 1.47 180.081131 4.725 181.088943 7.617 183.020645 3.332 183.068863 1.019 184.056732 1.138 184.075821 23.622 185.083725 11.858 189.010254 2.766 189.046539 2.017 190.04158 2.609 191.025879 2.865 192.021561 2.027 192.057648 8.078 194.037537 1.163 195.104233 1.358 196.075851 9.159 197.083694 9.039 198.091507 2.693 202.041382 1.552 202.086411 4.137 203.025925 1.207 203.05011 1.733 204.021622 1.391 204.057632 12.043 206.037064 49.027 208.060715 49.201 209.083755 6.349 211.052277 1.348 212.071198 2.24 213.07901 4.577 214.042053 4.344 215.025742 1.633 215.048569 1.21 216.058243 3.876 218.036972 4.25 219.020752 1.143 220.052948 62.493999 222.091339 0.994 224.071243 8.36 225.078964 7.045 226.08699 3.808 230.038086 1.67 230.074524 1.655 231.045166 1.4 231.069321 3.764 232.052933 25.129 233.060913 8.237 234.068665 3.5 236.070679 0.97 238.06337 2.251 238.087341 1.053 240.102386 3.502 242.037659 2.877 243.045563 2.109 244.05304 5.367 248.048004 10.586 251.09639 2.106 252.066452 1.513 252.1026 2.824 258.066101 1.095 259.073669 0.975 260.048035 21.586 261.055267 2.006 262.062744 1.166 270.032715 5.893 271.039886 1.457 278.083313 1.08 286.063721 1.649 288.042908 2.207 306.053894 3.815 334.085449 1.793 END IONS BEGIN IONS TITLE=CCMSLIB00010141359 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141359 SCANS=11635 44.049339 1.075 59.513638 0.17 59.51722 0.195 165.010406 0.271 170.060028 0.827 172.097015 0.799 173.525925 0.2 178.041641 0.18 202.085785 0.687 206.036713 5.033 208.060394 0.686 213.078583 0.402 220.052612 1.664 230.081314 0.334 238.006134 0.631 238.017639 0.477 238.062958 100.0 238.106857 0.517 238.120346 0.665 248.047348 1.208 294.011719 0.339 294.027527 0.285 294.089478 44.384998 294.152008 0.164 294.167236 0.312 303.088745 0.159 320.068237 1.358 331.084381 0.203 346.085144 0.313 360.099731 0.598 377.126648 3.829 392.126556 1.03 409.148651 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010141360 PEPMASS=409.152 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=MCE-DRUG NAME=amlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141360 SCANS=11636 44.049492 2.323 59.513641 0.217 59.517303 0.198 84.044197 0.388 142.065048 0.275 149.717148 0.253 165.010178 0.812 170.060013 2.707 172.096771 0.854 173.522751 0.253 178.042053 0.532 202.086105 1.739 206.036636 11.979 208.060242 2.442 213.078506 1.173 220.052368 5.313 230.081238 0.871 238.062744 100.0 238.08432 1.369 238.106857 0.621 238.119659 0.66 238.136093 0.307 248.047104 3.309 258.113037 0.181 266.056824 0.22 286.063629 0.22 294.011322 0.238 294.088928 40.014 294.151245 0.226 294.166962 0.348 295.107483 0.306 303.089569 0.643 320.067413 1.714 334.082825 0.31 346.082367 0.29 360.099213 0.826 377.125519 4.993 392.125549 0.511 END IONS BEGIN IONS TITLE=CCMSLIB00010141361 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141361 SCANS=11637 42.03384 2.055 42.756107 0.216 44.049534 0.926 48.983936 0.22 50.015076 0.276 51.020641 0.036 51.022892 10.327 53.038536 0.964 54.033718 0.036 55.017807 0.141 56.049473 1.834 61.979084 0.038 62.963058 0.037 63.02282 0.054 64.018051 0.345 64.274979 0.136 64.278458 0.129 65.025902 0.048 66.033714 0.039 67.0177 0.384 67.054131 1.467 68.04953 0.078 70.028572 0.118 72.044205 0.21 72.983795 0.612 74.015015 0.037 74.059898 0.327 75.022781 1.954 76.018021 0.524 76.026054 0.051 76.030609 0.101 77.03846 10.214 77.040588 0.186 78.03373 0.039 81.033356 0.061 81.044594 0.248 82.028595 1.245 83.036469 0.046 84.044327 0.039 84.983749 0.119 85.075943 4.128 85.078979 0.044 86.083855 0.053 88.030518 0.164 89.038383 0.1 90.010345 0.307 91.028908 0.1 91.05407 0.618 92.036751 0.923 95.049026 12.087 95.051765 0.169 96.04451 0.119 97.053268 0.035 99.994705 0.242 100.996452 0.049 101.038437 0.259 102.046234 3.37 102.049194 0.045 103.049545 0.125 105.033386 32.247002 105.036758 0.432 105.038628 0.096 105.044579 1.758 109.039528 0.06 111.994713 0.193 112.039185 0.076 113.00251 0.038 113.038422 0.136 114.04628 0.294 115.012024 0.044 115.054108 1.814 116.049332 0.139 116.057404 0.051 116.06192 0.534 118.005287 0.045 118.065094 0.119 119.023849 0.21 119.048958 0.793 120.031677 0.156 124.039688 0.082 126.04615 0.039 127.005615 0.091 127.012405 0.08 127.053909 0.066 128.049271 0.295 128.061829 0.503 129.04451 0.955 129.057159 0.074 129.069687 0.081 130.005249 0.685 130.047852 0.037 131.049149 0.086 132.056824 0.142 133.064468 0.046 137.015091 0.103 137.034515 0.932 138.018448 0.095 139.012161 3.44 139.014557 0.034 139.021622 0.04 140.049347 0.26 140.991531 0.135 141.057236 0.041 142.023071 0.284 142.041199 0.187 142.065048 3.296 142.067673 0.035 142.077637 0.041 143.049042 0.046 143.068069 0.075 143.07283 1.991 144.071838 0.05 144.076187 0.068 145.064651 0.113 145.079437 0.05 146.059906 0.083 148.075775 0.055 149.015137 0.146 149.70372 0.055 149.709808 0.076 149.71315 0.128 149.716187 0.189 149.71907 0.1 149.72522 0.074 150.018433 0.178 151.012192 4.407 151.01593 0.04 151.021667 0.056 153.027649 0.294 154.064957 0.115 154.993134 0.069 155.000504 11.615 155.008011 0.078 155.060181 0.059 155.072845 0.046 156.044128 0.087 156.080612 0.316 157.022736 0.339 157.051971 0.141 157.088394 0.165 160.075531 0.343 165.01001 0.056 165.028 0.433 166.01329 0.129 166.023026 0.142 167.007156 3.709 167.01535 0.035 167.072983 0.053 170.016968 0.051 170.060043 3.166 170.980667 0.18 170.990921 0.527 170.997894 0.484 171.002106 0.039 171.00412 0.058 171.008728 0.106 171.011597 0.062 171.013901 0.298 171.016708 0.638 171.025192 100.0 171.033813 0.75 171.036301 0.191 171.038742 0.189 171.04126 0.054 171.043793 0.182 171.045898 0.048 171.049393 0.04 171.053131 0.254 171.055984 0.038 171.060135 0.506 171.063232 0.131 171.069092 0.16 172.028473 0.047 173.517715 0.098 173.522095 0.082 173.524536 0.133 173.526474 0.067 176.034561 0.497 179.007248 0.382 179.030777 0.086 180.038879 1.966 180.048172 0.038 181.090057 0.094 184.075699 0.823 185.083466 0.366 191.117798 0.818 194.018188 0.051 194.054504 0.279 196.033646 0.036 196.076202 0.113 197.083649 0.119 202.086151 0.792 206.036346 0.075 206.055298 0.133 207.040054 0.392 208.022263 0.075 208.033691 10.724 208.040649 0.037 208.042877 0.173 208.060715 0.72 212.070663 0.05 213.078232 0.182 220.052185 0.067 221.055634 0.122 222.049377 2.823 222.059189 0.085 224.071289 0.111 225.079224 0.106 234.050034 0.309 235.058121 0.093 236.066605 0.083 237.103882 0.037 238.063004 0.28 239.066315 0.365 240.060013 9.505 240.067688 0.083 240.070908 0.038 240.101608 0.077 250.044266 0.217 257.045166 0.406 257.059906 0.282 257.084534 0.08 257.088806 0.109 257.093292 0.349 257.096649 0.21 257.109436 62.075001 257.122162 0.296 257.125275 0.411 257.130035 0.173 257.134796 0.061 257.138794 0.046 257.159821 0.379 257.172974 0.429 257.191437 0.163 258.113251 0.087 262.044861 0.301 283.089111 0.108 294.087646 0.087 295.093994 0.132 296.08667 4.355 322.065857 0.114 325.019226 0.1 379.123749 0.369 411.103058 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010141362 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141362 SCANS=11638 42.033909 0.289 42.755039 0.199 42.757347 0.176 44.049545 1.353 51.023094 0.633 56.049515 1.587 64.274979 0.199 64.279282 0.189 67.017715 0.112 67.054214 0.404 68.049622 0.114 74.059975 0.134 77.038643 2.08 85.075951 3.555 95.049156 2.1 96.04451 0.174 102.04657 0.3 105.033485 10.836 105.045517 0.354 115.05439 0.335 116.062065 0.139 124.039688 0.119 127.012741 0.115 128.061829 0.117 137.034698 0.197 139.012527 1.01 140.991531 0.197 142.023193 0.118 142.065323 1.352 143.072983 0.712 149.718658 0.142 151.012466 1.738 153.027405 0.141 155.00058 13.941 156.08078 0.169 157.023117 0.138 165.028473 0.262 167.007477 1.934 170.060333 1.962 170.980667 0.263 170.990921 0.77 170.997894 0.708 171.008179 0.117 171.025391 100.0 171.053131 0.37 171.060135 0.74 171.06958 0.234 173.517715 0.142 173.524033 0.188 176.034561 0.726 179.00769 0.199 180.039185 0.948 181.090057 0.138 184.076019 0.498 185.083679 0.286 191.117584 0.23 194.055252 0.169 196.076202 0.165 197.083649 0.174 202.086411 0.18 206.055298 0.195 208.034042 1.213 208.060715 1.053 222.049759 1.312 224.071289 0.163 225.079224 0.155 234.050034 0.452 235.058121 0.135 236.066605 0.122 238.063004 0.409 239.066299 0.533 240.060059 13.889 240.101608 0.113 250.044327 0.316 257.045166 0.593 257.059906 0.412 257.109436 90.700996 257.159821 0.554 257.172974 0.626 257.191437 0.239 258.113251 0.127 262.044861 0.44 283.089111 0.158 294.087646 0.127 295.093994 0.193 296.08667 6.363 322.065857 0.167 325.019226 0.146 379.123749 0.54 411.103058 0.957 END IONS BEGIN IONS TITLE=CCMSLIB00010141363 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141363 SCANS=11639 42.033909 0.289 42.755039 0.199 42.757347 0.176 44.049564 1.353 51.023094 0.633 56.049515 1.587 67.017715 0.112 67.054214 0.404 68.049622 0.114 74.059975 0.134 77.038643 2.08 85.075996 3.555 95.049156 2.1 96.04451 0.174 102.04657 0.3 105.033485 10.836 105.045517 0.354 115.05439 0.335 116.062065 0.139 124.039688 0.119 127.012741 0.115 128.061829 0.117 137.034698 0.197 139.012527 1.01 140.991531 0.197 142.023193 0.118 142.065323 1.352 143.072983 0.712 151.012466 1.738 153.027405 0.141 155.000732 13.941 156.08078 0.169 157.023117 0.138 165.028473 0.262 167.007477 1.934 170.060394 1.962 170.980667 0.263 170.990921 0.77 170.997894 0.708 171.025375 100.0 171.053131 0.37 171.060135 0.74 171.06958 0.234 173.525253 0.168 176.034561 0.726 179.00769 0.199 180.039185 0.948 181.090057 0.138 184.076019 0.498 185.083679 0.286 191.117371 0.12 194.055252 0.169 196.076202 0.165 197.083649 0.174 202.086533 0.114 206.055298 0.195 208.03447 0.845 208.060928 1.053 222.049866 1.312 224.071289 0.163 225.079224 0.155 234.050034 0.452 235.058121 0.135 236.066605 0.122 240.101608 0.113 250.045441 0.13 257.109924 0.79 262.044861 0.44 END IONS BEGIN IONS TITLE=CCMSLIB00010141364 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141364 SCANS=11640 44.049461 0.195 64.274933 0.219 64.279236 0.208 85.075768 0.371 155.000458 8.616 171.008179 0.129 171.025848 3.642 173.517624 0.152 173.524094 0.207 208.033905 0.683 222.049698 0.203 238.063004 0.45 239.066406 0.588 240.060181 15.313 257.045166 0.654 257.059906 0.455 257.109528 100.0 257.160217 0.569 257.173126 0.691 257.192322 0.263 283.089417 0.174 294.087646 0.14 295.093994 0.212 296.086853 7.015 322.066437 0.16 325.019226 0.161 379.123749 0.552 411.103058 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010141365 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141365 SCANS=11641 44.049511 0.48 64.27504 0.23 64.279327 0.226 85.075829 1.0 149.718658 0.197 155.000443 11.858 170.059814 0.322 171.025314 10.024 173.517807 0.198 173.522659 0.219 191.117691 0.32 202.086334 0.25 208.033798 1.687 208.059814 0.333 222.049484 0.687 238.063019 0.524 239.066193 0.66 240.059906 15.305 250.043869 0.44 257.109314 100.0 257.159424 0.771 257.172821 0.825 257.190063 0.217 258.113251 0.177 283.088745 0.186 296.086395 6.086 322.065338 0.233 379.123749 0.751 END IONS BEGIN IONS TITLE=CCMSLIB00010141366 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141366 SCANS=11642 42.033909 0.289 42.755039 0.199 42.757347 0.176 44.049564 1.353 51.023094 0.633 56.049515 1.587 67.017715 0.112 67.054214 0.404 68.049622 0.114 74.059975 0.134 77.038643 2.08 85.075996 3.555 95.049156 2.1 96.04451 0.174 102.04657 0.3 105.033485 10.836 105.045517 0.354 115.05439 0.335 116.062065 0.139 124.039688 0.119 127.012741 0.115 128.061829 0.117 137.034698 0.197 139.012527 1.01 140.991531 0.197 142.023193 0.118 142.065323 1.352 143.072983 0.712 151.012466 1.738 153.027405 0.141 155.000732 13.941 156.08078 0.169 157.023117 0.138 165.028473 0.262 167.007477 1.934 170.060394 1.962 170.980667 0.263 170.990921 0.77 170.997894 0.708 171.025375 100.0 171.053131 0.37 171.060135 0.74 171.06958 0.234 176.034561 0.726 179.00769 0.199 180.039185 0.948 181.090057 0.138 184.076019 0.498 185.083679 0.286 191.117371 0.12 194.055252 0.169 196.076202 0.165 197.083649 0.174 202.086533 0.114 206.055298 0.195 208.03447 0.845 208.060928 1.053 222.049866 1.312 224.071289 0.163 225.079224 0.155 234.050034 0.452 235.058121 0.135 236.066605 0.122 240.101608 0.113 250.045441 0.13 257.109924 0.79 262.044861 0.44 END IONS BEGIN IONS TITLE=CCMSLIB00010141367 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141367 SCANS=11643 44.049461 0.195 64.274933 0.219 64.279236 0.208 85.075768 0.371 155.000458 8.616 171.008179 0.129 171.025848 3.642 173.517624 0.152 208.033905 0.683 222.049698 0.203 238.063004 0.45 239.066406 0.588 240.060181 15.313 257.045166 0.654 257.059906 0.455 257.109528 100.0 257.160217 0.569 257.173126 0.691 257.192322 0.263 283.089417 0.174 294.087646 0.14 295.093994 0.212 296.086853 7.015 322.066437 0.16 325.019226 0.161 379.123749 0.552 411.103058 1.055 END IONS BEGIN IONS TITLE=CCMSLIB00010141368 PEPMASS=411.103 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=MCE-DRUG NAME=JNJ-42165279 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141368 SCANS=11644 44.049511 0.48 64.27504 0.23 64.279327 0.226 85.075829 1.0 155.000443 11.858 170.059814 0.322 171.02533 10.024 173.522659 0.219 191.117691 0.32 202.086334 0.25 208.033798 1.687 208.059814 0.333 222.049484 0.687 238.063019 0.524 239.066193 0.66 240.059906 15.305 250.043869 0.44 257.109314 100.0 257.159424 0.771 257.172821 0.825 257.190063 0.217 258.113251 0.177 283.088745 0.186 296.086365 6.086 322.065338 0.233 379.123749 0.751 END IONS BEGIN IONS TITLE=CCMSLIB00010141369 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141369 SCANS=11645 41.038593 2.027 42.033833 6.408 43.516605 0.146 51.022896 2.863 53.038513 0.601 54.03376 0.618 54.781158 0.204 55.054142 38.544998 55.056179 0.202 56.013023 1.235 56.049397 31.761999 57.069801 0.702 64.018051 1.303 65.03846 2.483 66.033691 1.578 67.041481 0.188 67.054077 12.524 68.049416 0.156 69.057106 0.333 77.038437 1.523 78.033676 4.852 79.054031 0.174 81.044548 5.199 82.028564 3.669 82.064949 2.226 84.044235 0.192 84.080612 100.0 84.082901 1.686 84.087914 0.184 91.028893 0.395 92.049255 0.197 93.044563 3.872 95.049004 1.349 96.044228 1.078 104.049309 3.436 105.044548 0.553 106.06498 0.196 108.055443 4.03 109.039482 0.46 110.059906 0.221 111.055206 0.405 112.036697 0.152 117.044548 0.204 119.060226 0.241 120.044312 0.24 120.055473 0.581 126.016541 0.225 127.035057 2.235 129.044525 0.409 130.052399 0.493 131.060211 3.595 132.055389 0.251 132.068069 0.324 133.044571 0.607 133.063461 0.155 135.055191 0.237 136.044281 0.182 136.050385 31.122 136.05275 0.445 137.034393 1.779 138.052414 0.143 144.05545 1.25 145.063293 1.273 146.071121 2.476 147.055145 0.331 148.050385 0.623 149.070816 6.634 149.70578 0.266 149.713821 0.804 149.716415 1.024 149.724396 0.39 149.730698 0.24 153.050781 2.573 155.042847 0.285 162.065994 0.245 164.042725 0.142 167.066513 0.229 173.05835 1.184 173.516144 0.44 173.523041 0.683 173.525452 0.672 173.526703 0.675 173.534241 0.297 174.057251 0.343 174.066147 66.462997 174.074966 0.46 179.066513 0.792 181.021561 0.456 181.082001 0.206 194.077087 0.279 196.093109 1.233 202.097336 30.700001 202.108368 0.23 217.071976 0.391 219.107544 0.147 219.111435 0.656 219.114014 0.203 219.124039 95.846001 219.136612 0.663 219.139847 0.282 222.07251 0.848 245.103226 23.25 278.096161 0.745 349.096619 6.239 END IONS BEGIN IONS TITLE=CCMSLIB00010141370 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141370 SCANS=11646 55.053967 1.675 56.049225 3.492 67.053864 2.493 82.028381 0.829 82.064774 0.634 84.080399 20.99 126.016541 0.606 127.034996 6.034 136.050323 9.73 153.050781 6.949 155.042847 0.77 167.066513 0.62 173.516144 1.187 173.523407 1.834 173.525848 1.769 173.527908 1.822 173.534241 0.802 174.066147 14.751 179.066513 2.138 181.021225 0.845 194.077087 0.753 196.093369 1.992 202.097351 4.71 219.123993 100.0 222.07283 1.367 245.103271 11.358 278.096161 2.01 349.096924 7.513 END IONS BEGIN IONS TITLE=CCMSLIB00010141371 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141371 SCANS=11647 55.053967 7.978 56.049225 16.636 67.053864 11.878 82.028381 3.951 82.064774 3.02 84.080399 100.0 126.016541 2.889 127.034996 28.747 136.050323 46.353001 153.050781 33.105999 155.042847 3.669 167.066513 2.952 173.525848 8.428 174.066147 70.275002 179.066513 10.185 181.021225 4.023 194.077087 3.587 196.093369 9.491 202.097351 22.438 219.124146 60.567001 222.07283 6.513 245.103378 22.983999 278.096405 9.577 END IONS BEGIN IONS TITLE=CCMSLIB00010141372 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141372 SCANS=11648 84.080421 2.172 173.516144 1.452 173.527908 2.228 173.534241 0.981 219.123978 100.0 245.103195 13.891 278.095917 2.28 349.096893 9.188 END IONS BEGIN IONS TITLE=CCMSLIB00010141373 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141373 SCANS=11649 173.523407 1.834 219.123978 100.0 245.103363 4.541 349.097015 4.339 END IONS BEGIN IONS TITLE=CCMSLIB00010141374 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141374 SCANS=11650 55.053932 9.87 56.049213 18.849001 67.053848 14.821 84.080376 100.0 127.035042 26.649 136.050323 44.951 153.050797 32.945 173.526062 10.517 174.066223 78.860001 179.066589 10.836 196.093201 10.406 202.097397 17.410999 219.124252 56.759998 222.073242 6.806 245.10347 24.784 278.096436 7.085 END IONS BEGIN IONS TITLE=CCMSLIB00010141375 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141375 SCANS=11651 84.080406 2.088 173.527908 2.228 219.123886 100.0 245.103119 13.891 278.09552 2.28 349.096771 9.188 END IONS BEGIN IONS TITLE=CCMSLIB00010141376 PEPMASS=567.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Telcagepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 INCHIAUX=CGDZXLJGHVKVIE-DNVCBOLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141376 SCANS=11652 173.523712 1.799 219.123932 100.0 245.103165 4.541 349.097137 4.339 END IONS BEGIN IONS TITLE=CCMSLIB00010141377 PEPMASS=175.087 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=MCE-DRUG NAME=indole-3-acetamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141377 SCANS=11653 50.015179 0.466 51.022972 8.871 52.030834 0.064 53.038628 1.885 55.017887 0.064 58.065174 0.119 59.068489 0.058 63.022919 0.191 67.054253 0.048 70.065018 0.168 74.015083 0.112 75.022942 0.223 76.030746 0.384 77.038559 26.141001 77.040955 0.238 78.033813 0.078 78.042061 0.058 81.033455 0.059 89.038574 0.137 91.054268 0.143 95.008698 0.32 95.049133 28.448 95.05188 0.405 96.044403 0.072 101.038528 0.112 102.046417 2.113 103.054207 22.618 103.057312 0.244 103.05941 0.076 104.0494 0.257 105.044731 4.204 105.046959 0.059 116.005119 0.262 117.057304 0.276 118.065247 0.101 119.049149 0.251 128.049469 2.656 129.044662 0.141 129.057297 0.102 129.102219 0.074 130.041977 0.174 130.054337 0.113 130.059296 0.556 130.065109 100.0 130.067505 0.614 130.070816 0.757 130.074356 0.558 130.077469 0.077 130.083221 0.333 130.087814 0.378 130.105621 0.333 131.04921 0.366 131.06842 0.256 146.059921 0.432 149.713989 0.084 149.716095 0.172 158.060104 7.775 173.518463 0.15 175.086868 2.737 END IONS BEGIN IONS TITLE=CCMSLIB00010141378 PEPMASS=175.087 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=MCE-DRUG NAME=indole-3-acetamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141378 SCANS=11654 70.065018 0.43 77.03862 0.333 95.008698 0.821 95.048981 4.826 102.046478 0.579 103.054108 15.335 104.049141 0.332 105.04464 1.029 116.005119 0.671 117.057304 0.708 128.049362 1.77 130.041977 0.446 130.065063 100.0 130.074402 1.431 130.083115 0.853 130.087814 0.97 130.105881 0.636 146.059891 1.106 158.060104 7.722 173.518463 0.385 175.086868 7.015 END IONS BEGIN IONS TITLE=CCMSLIB00010141379 PEPMASS=175.087 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=MCE-DRUG NAME=indole-3-acetamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141379 SCANS=11655 70.065018 0.577 77.03862 0.447 95.008698 1.102 95.048981 6.481 102.046478 0.778 103.054108 20.591 104.049141 0.446 105.04464 1.382 117.057304 0.95 128.049362 2.377 130.041977 0.599 130.065109 100.0 130.074402 1.922 130.082947 0.89 130.087738 0.895 146.059891 1.486 173.518463 0.518 END IONS BEGIN IONS TITLE=CCMSLIB00010141380 PEPMASS=175.087 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=MCE-DRUG NAME=indole-3-acetamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141380 SCANS=11656 116.005157 0.671 130.065033 100.0 130.083237 0.853 130.087967 0.97 130.105896 0.636 158.060089 5.879 175.086792 2.224 END IONS BEGIN IONS TITLE=CCMSLIB00010141381 PEPMASS=175.087 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=MCE-DRUG NAME=indole-3-acetamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141381 SCANS=11657 116.005081 0.614 130.065079 100.0 130.087662 0.822 130.105865 0.566 158.060104 8.412 175.086899 7.642 END IONS BEGIN IONS TITLE=CCMSLIB00010141382 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141382 SCANS=11658 42.033768 1.089 44.049446 6.407 68.04937 1.188 70.064995 7.601 83.029106 0.332 84.959496 1.539 105.044746 0.39 108.024368 0.981 114.034935 0.357 117.044708 0.703 120.044487 0.318 122.039955 2.728 123.035286 0.479 128.050598 1.084 129.044693 3.1 135.035324 0.585 135.055252 1.18 136.043274 0.646 137.050949 2.148 144.055618 0.422 145.039658 0.385 146.04744 0.396 148.050552 0.295 149.050919 1.833 149.708954 0.551 149.712311 0.967 149.714279 1.465 149.71669 1.637 149.719513 0.571 149.721527 0.68 149.731033 0.295 150.046204 0.375 150.066193 1.039 151.030334 0.646 153.045837 1.016 155.061462 0.775 156.055527 3.049 158.071213 0.734 160.08699 0.716 161.058395 0.708 161.070892 0.431 162.066208 0.468 163.030197 0.488 164.037918 2.11 164.062149 1.052 165.045715 1.871 171.06662 0.888 172.074509 0.421 172.086945 0.543 173.082474 0.318 173.520126 0.659 173.524063 0.8 173.526596 0.64 174.066498 0.597 175.054199 0.834 176.062012 3.624 177.045868 0.595 177.069885 9.246 178.04129 0.746 178.053909 4.799 178.077698 4.416 178.097641 0.584 179.025177 0.468 179.049042 2.266 179.061752 16.523001 180.056931 7.476 180.984253 0.723 181.041092 0.295 184.050674 0.387 185.082321 0.569 186.066422 10.134 187.061523 5.355 187.074142 0.327 188.061966 0.618 190.077591 1.253 191.062347 0.773 191.085434 0.416 192.056793 2.618 192.070114 1.989 199.0616 1.839 199.098007 0.608 200.069397 4.782 200.082092 0.592 201.077286 2.224 204.057068 20.487 205.064896 30.5 205.100876 0.568 206.066666 0.325 206.072708 42.57 206.085068 1.498 207.08049 0.642 207.093018 0.552 208.088379 1.573 213.077423 2.673 214.08519 2.396 215.093048 0.464 215.105621 0.349 220.088562 1.649 221.096069 0.541 224.047119 0.62 227.092865 1.251 227.129227 0.387 228.100845 0.967 229.108658 23.580999 232.052109 9.381 234.103989 14.749 236.046829 0.434 242.116486 0.417 250.062744 11.169 255.087799 0.827 257.131592 0.39 257.139862 39.181 258.067719 0.789 273.098572 0.639 275.094391 0.454 276.078461 0.378 277.146393 28.445999 278.093689 0.852 293.104889 0.583 301.1297 0.701 303.125122 1.24 321.047974 0.675 321.1362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141383 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141383 SCANS=11659 42.033768 1.089 44.049419 6.407 68.049362 1.188 70.064934 7.601 84.959496 1.539 128.050598 0.616 135.055252 1.18 136.043488 0.646 137.050888 2.148 151.030334 0.646 155.061462 0.775 158.071213 0.734 164.037842 2.11 164.062149 1.052 165.045639 1.871 173.519592 0.659 173.523895 0.717 173.527542 0.64 176.062317 1.451 177.069931 9.246 178.054016 4.799 178.077698 4.416 179.061844 16.523001 180.056961 7.476 180.984253 0.723 186.066483 10.134 187.06105 0.672 191.062607 0.773 192.056793 2.618 192.070999 1.609 200.069656 2.164 204.057159 20.487 205.064941 30.5 206.072784 42.57 208.088486 1.573 213.078461 0.677 220.08876 1.594 224.047363 0.62 227.092621 1.014 229.108917 3.942 232.052261 9.381 234.104126 14.749 250.062988 11.169 257.140015 19.396 258.067719 0.789 277.146484 25.076 278.093689 0.852 303.125122 1.24 321.047974 0.675 321.1362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141384 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141384 SCANS=11660 173.523895 19.233999 206.072495 20.500999 234.104202 100.0 257.140533 59.834999 277.147034 28.691 321.137329 42.754002 END IONS BEGIN IONS TITLE=CCMSLIB00010141385 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141385 SCANS=11661 42.033768 2.557 44.049419 15.05 68.049362 2.791 70.064911 17.854 84.959496 3.614 128.050598 1.447 135.055252 2.771 136.043488 1.517 137.050888 5.045 151.030334 1.517 155.061462 1.822 158.071213 1.724 164.037842 4.957 164.062149 2.471 165.045639 4.395 176.062317 3.408 177.069931 21.719999 178.054016 11.273 178.077698 10.374 179.061844 38.813 180.056961 17.562 186.066483 23.805 187.06105 1.578 191.062607 1.816 192.056793 6.151 192.070999 3.78 200.069656 5.083 204.057159 48.125 205.064941 71.647003 206.0728 100.0 208.088608 3.695 213.078461 1.59 220.08876 3.744 224.047363 1.456 227.092621 2.382 229.109009 9.26 232.052261 22.035999 234.104324 26.837 250.062988 26.238001 258.067719 1.853 278.09317 1.497 321.136017 7.216 END IONS BEGIN IONS TITLE=CCMSLIB00010141386 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141386 SCANS=11662 173.527542 0.64 206.072159 0.775 234.104111 5.862 257.140076 10.188 277.146576 20.66 278.09375 0.759 303.125488 0.878 321.047974 0.675 321.136322 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141387 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141387 SCANS=11663 70.065094 1.949 173.519592 1.348 180.984253 1.479 206.072586 2.98 208.088257 1.872 229.108719 3.367 234.103958 30.179001 257.139923 39.687 277.146362 51.311001 278.093994 1.744 303.124847 2.538 321.135925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141388 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141388 SCANS=11664 42.033768 2.557 44.049419 15.05 68.049362 2.791 70.064911 17.854 84.959557 3.614 128.050598 1.447 135.055252 2.771 136.043488 1.517 137.050888 5.045 151.030334 1.517 155.061462 1.822 158.071213 1.724 164.037842 4.957 164.062149 2.471 165.045639 4.395 176.062317 3.408 177.069931 21.719999 178.054016 11.273 178.077698 10.374 179.061844 38.813 180.056961 17.562 186.066483 23.805 187.06105 1.578 191.062607 1.816 192.056793 6.151 192.070999 3.78 200.069656 5.083 204.057175 48.125 205.064957 71.647003 206.0728 100.0 208.088608 3.695 213.078461 1.59 220.08876 3.744 224.047363 1.456 227.092621 2.382 229.109009 9.26 232.052261 22.035999 234.104294 26.837 250.062988 26.238001 258.067719 1.853 278.09317 1.497 321.136017 7.216 END IONS BEGIN IONS TITLE=CCMSLIB00010141389 PEPMASS=321.136 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=MCE-DRUG NAME=enoxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141389 SCANS=11665 70.065094 1.949 206.072586 2.98 208.088257 1.872 229.108719 3.367 234.103912 30.179001 257.139923 39.687 277.146301 51.311001 278.093994 1.744 303.124847 2.538 321.135895 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141390 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=MCE-DRUG NAME=ciprofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=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=3 SPECTRUMID=CCMSLIB00010141390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141390 SCANS=11666 42.033783 2.877 44.049427 12.51 56.049358 5.847 58.064995 5.357 70.064949 8.662 91.054016 5.053 135.047836 4.798 135.091614 3.584 136.055786 4.819 148.055771 2.649 149.713257 2.954 154.065979 4.145 163.066711 3.147 169.076279 2.72 173.521591 1.85 174.07196 2.371 175.066757 3.339 176.050613 1.869 176.074799 7.508 178.053299 2.299 184.062973 2.12 189.046188 20.232 189.082733 4.153 191.061844 12.071 198.067047 2.046 202.066696 2.784 202.090347 1.971 203.061966 40.692001 204.069809 25.562 205.07756 27.01 212.081451 1.768 215.062012 3.282 216.070053 2.686 217.078064 5.239 217.113846 1.776 218.08493 2.074 225.103226 1.736 229.077682 5.412 231.057114 49.084999 231.093597 10.52 245.108963 25.620001 249.067642 18.471001 268.144714 3.791 288.151062 86.279999 332.140564 100.0 332.325989 3.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141391 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=MCE-DRUG NAME=ciprofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=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=3 SPECTRUMID=CCMSLIB00010141391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141391 SCANS=11667 42.033783 5.861 44.049427 25.486 56.049358 11.911 58.064995 10.914 70.064949 17.646 91.054016 10.295 135.047836 9.774 135.091614 7.301 136.055786 9.817 148.055771 5.396 149.713257 6.018 154.065979 8.445 163.066711 6.411 169.076279 5.542 174.07196 4.83 175.066757 6.802 176.050613 3.808 176.074799 15.296 178.053299 4.683 184.062973 4.319 189.046188 41.217999 189.082733 8.46 191.061844 24.591 198.067047 4.169 202.066696 5.672 202.090347 4.016 203.061966 82.901001 204.069809 52.077 205.07756 55.027 212.081451 3.603 215.062012 6.687 216.070053 5.473 217.078064 10.672 217.113846 3.618 218.08493 4.226 225.103226 3.537 229.077682 11.025 231.057114 100.0 231.093597 21.433001 245.109238 52.195999 249.067642 37.631001 332.141052 5.648 END IONS BEGIN IONS TITLE=CCMSLIB00010141392 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=MCE-DRUG NAME=ciprofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=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=3 SPECTRUMID=CCMSLIB00010141392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141392 SCANS=11668 173.521591 1.85 245.108398 12.325 268.144714 3.791 288.151062 86.279999 332.140564 100.0 332.325989 3.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141393 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=MCE-DRUG NAME=ciprofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=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=3 SPECTRUMID=CCMSLIB00010141393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141393 SCANS=11669 245.108353 12.325 268.144623 3.791 288.15097 86.279999 332.14035 100.0 332.327179 3.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141394 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141394 SCANS=11670 41.026077 0.166 41.038593 0.185 42.033882 0.528 50.015148 0.175 51.022957 4.419 52.018215 0.201 52.030777 0.564 53.038601 0.936 54.033859 0.079 56.049477 1.138 56.96479 0.065 57.057323 0.535 58.064995 0.429 65.038559 1.003 66.046371 0.273 67.041618 1.426 67.054214 0.417 68.0495 0.162 77.038483 0.094 78.033791 9.895 78.035828 0.129 79.041588 1.027 79.054169 0.138 80.049362 2.633 81.057365 0.087 89.038528 0.126 90.046417 0.063 91.054169 0.339 92.049438 0.64 93.044838 0.062 93.057259 4.186 94.052483 1.49 94.065048 9.842 94.07209 0.134 95.03653 0.14 95.049126 0.364 95.060295 1.415 96.044342 17.691 96.047546 0.184 104.049454 0.259 105.044685 0.137 105.069839 0.243 106.065063 7.084 107.049042 0.074 107.060295 9.294 107.064613 0.094 107.072853 2.31 108.044342 0.301 108.068047 2.252 108.080826 0.175 109.075912 0.673 110.05999 0.423 117.057259 0.199 118.052536 0.092 118.065056 0.542 119.055351 0.081 119.060341 21.799 119.062515 0.309 119.065376 0.198 120.068161 5.226 120.078171 0.133 121.075951 4.146 125.071037 0.061 131.060379 0.132 133.064728 0.975 133.076096 0.469 134.084 0.071 135.081955 0.098 135.085541 0.261 135.091614 100.0 135.093994 0.795 135.097046 0.795 135.100845 0.603 135.106216 0.082 135.109222 0.133 135.115875 0.432 135.122314 0.157 136.099304 0.837 173.521332 0.121 173.526703 0.181 358.121826 12.865 END IONS BEGIN IONS TITLE=CCMSLIB00010141395 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141395 SCANS=11671 41.038521 0.336 42.033806 0.282 51.02293 0.234 56.049366 0.599 58.064968 0.782 67.04142 0.236 78.033791 0.89 79.041496 1.688 80.049271 4.8 91.054077 0.618 93.057098 2.237 94.052338 2.371 94.064911 12.176 94.07209 0.245 95.060188 2.355 96.044205 5.345 105.069839 0.442 106.064957 4.232 107.060188 9.407 107.072823 4.212 108.068031 4.106 108.080971 0.32 109.075851 1.226 110.059944 0.665 117.057213 0.362 118.064941 0.771 119.060257 9.304 120.0681 6.062 120.078171 0.243 121.07592 6.273 133.064728 1.778 133.076157 0.49 135.091553 100.0 135.101547 1.1 135.109222 0.242 135.115875 0.787 135.122314 0.287 136.099304 1.526 173.521332 0.22 173.526703 0.33 358.121826 23.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010141396 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141396 SCANS=11672 41.038521 0.561 42.033806 0.469 51.02293 0.39 56.049366 0.999 58.064945 1.303 67.04142 0.393 78.033684 1.482 79.041458 2.812 80.049271 7.998 91.054077 1.029 93.057106 3.727 94.052353 3.95 94.064911 20.288 95.060181 3.925 96.044212 8.906 105.069839 0.737 106.064957 7.052 107.060196 15.675 107.072815 6.73 108.068024 6.842 108.080971 0.533 109.075882 2.043 110.060005 1.109 117.057213 0.604 118.064919 1.284 119.060249 15.502 120.0681 10.101 120.078171 0.405 121.075912 10.452 133.064713 2.719 133.076187 0.817 135.091599 100.0 135.101303 1.833 135.115936 0.8 136.099289 0.463 173.521332 0.367 173.526703 0.549 END IONS BEGIN IONS TITLE=CCMSLIB00010141397 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141397 SCANS=11673 135.091232 87.407997 135.102341 1.496 135.109222 1.031 136.099304 1.207 358.121796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141398 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141398 SCANS=11674 58.065025 0.341 78.034157 0.265 79.041672 0.355 80.049263 1.729 93.057076 1.064 94.052299 0.96 94.064903 6.051 94.07209 0.245 95.060196 1.0 96.044167 0.924 106.064964 2.115 107.060173 4.526 107.072838 4.212 108.068054 2.971 109.075821 1.153 110.059792 0.259 118.06498 0.468 119.060287 2.033 120.068108 3.084 121.075943 3.944 133.064728 1.778 133.076111 0.306 135.091583 100.0 135.115829 0.787 135.122314 0.287 136.099319 1.526 358.123047 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010141399 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141399 SCANS=11675 41.038521 0.561 42.033806 0.469 51.02293 0.39 56.049366 0.999 58.064945 1.303 67.04142 0.393 78.033684 1.482 79.041466 2.812 80.049278 7.998 91.054077 1.029 93.057114 3.727 94.052376 3.95 94.064911 20.288 95.060188 3.925 96.044212 8.906 105.069839 0.737 106.064964 7.052 107.060196 15.675 107.072807 6.73 108.068024 6.842 108.080971 0.533 109.075867 2.043 110.059982 1.109 117.057213 0.604 118.064919 1.284 119.060257 15.502 120.0681 10.101 120.078171 0.405 121.075905 10.452 133.064667 2.719 133.076187 0.817 135.091599 100.0 135.101303 1.833 135.115936 0.8 136.099289 0.463 173.521332 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010141400 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141400 SCANS=11676 135.091202 87.407997 135.102341 1.496 135.109222 1.031 136.099304 1.207 358.121765 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141401 PEPMASS=358.122 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=MCE-DRUG NAME=rosiglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141401 SCANS=11677 58.065025 0.341 78.034157 0.265 79.041672 0.355 80.049255 1.729 93.057076 1.064 94.052338 0.96 94.064903 6.051 94.07209 0.245 95.060181 1.0 96.044228 0.924 106.064964 2.115 107.060173 4.526 107.07283 4.212 108.068047 2.971 109.075851 1.153 110.059792 0.259 118.06498 0.468 119.060257 2.033 120.068115 3.084 121.075928 3.944 133.064667 1.778 133.076111 0.306 135.091583 100.0 135.115829 0.787 135.122314 0.287 136.099335 1.526 358.123047 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010141402 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141402 SCANS=11678 41.038639 0.795 42.033859 0.337 43.017834 0.447 43.054283 0.897 44.049477 4.721 51.022964 0.271 55.017818 0.421 56.049427 2.496 58.065022 2.042 67.054153 0.182 68.049385 0.524 70.064995 2.351 71.060364 0.341 72.080666 12.521 74.096237 1.7 77.03849 0.241 79.054108 0.403 79.980011 0.737 80.049355 0.962 82.064995 0.528 84.080643 0.825 86.096306 1.117 91.054184 1.893 93.06987 0.169 94.065033 0.272 95.049049 0.749 96.080658 0.478 98.096275 1.665 101.107185 0.218 103.054184 0.424 105.069771 0.926 107.049057 1.838 109.006546 6.729 110.096352 1.454 112.111992 4.698 113.107246 0.914 115.054214 2.787 116.062065 0.565 117.069794 11.453 119.049042 0.161 119.085388 0.339 121.004097 0.157 121.006538 17.808001 121.064728 1.247 122.09687 0.374 123.021675 0.352 126.046272 0.376 127.054222 0.523 128.061981 4.963 129.069885 2.118 130.065018 0.354 131.049057 1.424 131.085464 2.535 132.056931 0.811 133.064728 2.219 133.101181 0.256 135.022461 0.412 139.054077 0.295 141.069855 2.332 142.077606 0.243 143.085541 3.371 144.056992 4.363 145.058029 0.178 145.064774 62.431 145.06752 0.429 145.070587 0.385 145.074997 0.837 146.072556 0.765 147.080429 2.682 149.712997 0.189 149.715637 0.974 149.71788 0.66 150.046371 0.316 151.053574 7.028 152.062012 2.203 153.069839 2.264 154.06514 0.226 155.060287 4.676 155.084732 0.349 156.057251 0.175 157.06485 8.684 157.079758 0.359 157.101089 1.085 159.06691 0.354 159.068359 0.937 159.080505 18.058001 160.075699 1.205 161.09613 6.342 163.053635 4.935 164.062241 0.182 165.069946 1.437 166.065155 0.34 167.072937 0.38 167.085495 0.507 169.064835 1.635 169.07608 0.608 170.072754 0.614 170.096329 0.177 171.080582 18.584 172.075989 0.842 173.083206 0.346 173.096405 1.378 173.518021 0.419 173.521744 0.446 173.524918 0.606 173.528824 0.414 174.091904 0.54 181.076187 0.385 183.080627 1.032 184.075729 0.552 185.083267 2.37 185.096344 4.415 186.091568 4.627 187.099136 0.592 188.107101 14.039 190.122925 0.176 191.084793 0.243 198.091736 0.749 199.09938 0.203 200.107178 3.092 201.114975 0.239 202.122787 16.528999 202.144745 0.368 204.138931 0.409 214.12233 0.365 216.138657 2.191 226.123367 0.52 228.138641 2.198 230.154343 4.601 242.154358 1.686 244.170029 3.686 257.165222 0.441 259.180603 3.199 323.05307 0.699 323.070831 0.485 323.120544 0.22 323.133057 0.419 323.142548 100.0 323.187378 0.379 323.213959 0.632 323.231873 0.734 396.232422 4.16 END IONS BEGIN IONS TITLE=CCMSLIB00010141403 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141403 SCANS=11679 42.03381 0.337 43.017796 0.447 44.049435 4.721 55.017754 0.392 56.049355 2.476 58.064964 2.042 68.049316 0.524 70.064941 2.351 72.080627 12.521 74.096237 1.7 80.049309 0.962 82.064934 0.528 84.080597 0.825 86.096275 1.117 91.054176 0.746 96.080574 0.478 98.09623 1.665 105.069595 0.35 107.048981 1.498 109.006523 6.729 110.096321 1.454 112.111969 4.698 113.107231 0.914 115.054436 1.053 117.069725 6.44 121.006508 17.808001 121.064713 1.247 122.09687 0.374 123.021675 0.352 127.054352 0.338 128.061935 1.667 129.069946 1.427 131.04892 1.418 131.085403 2.535 133.064728 2.219 135.022461 0.412 141.069901 1.605 143.085556 3.371 144.057068 3.62 145.064789 62.431 145.074997 0.837 147.080444 2.682 151.053604 7.028 152.062073 0.432 153.069855 1.708 155.060272 1.784 155.084381 0.349 157.064865 8.684 157.079758 0.359 157.101059 1.085 159.06691 0.354 159.069016 0.937 159.080551 18.058001 160.075684 1.205 161.096191 6.316 163.053619 4.935 165.070053 0.494 167.085434 0.507 169.064819 1.635 170.072815 0.614 171.080627 18.584 172.076172 0.842 173.08287 0.346 173.096481 1.378 173.518021 0.419 173.525986 0.546 173.528824 0.414 174.092117 0.54 181.076355 0.385 183.080627 1.032 184.075562 0.441 185.082962 2.37 185.096451 4.415 186.091629 4.627 187.098999 0.592 188.107162 14.039 198.091843 0.749 200.107239 3.092 202.122864 13.648 202.144745 0.368 204.139221 0.409 214.122177 0.365 216.138733 2.191 226.123367 0.52 228.138748 2.198 230.154465 4.601 242.154465 1.686 244.170105 3.686 257.165375 0.441 259.180573 3.199 323.05307 0.699 323.070831 0.485 323.142548 100.0 323.187378 0.379 323.213959 0.632 323.231873 0.734 396.232422 4.16 END IONS BEGIN IONS TITLE=CCMSLIB00010141404 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141404 SCANS=11680 42.03381 0.54 43.017796 0.715 44.049419 7.562 55.017754 0.628 56.049355 3.966 58.064964 3.271 68.049316 0.84 70.064941 3.766 72.080597 20.056 74.096252 2.46 80.049309 1.54 82.064934 0.846 84.080597 1.322 86.096275 1.79 91.054176 1.194 96.080574 0.765 98.09623 2.667 105.069595 0.561 107.048981 2.399 109.006508 10.779 110.096321 2.329 112.111969 7.525 113.107224 1.464 115.054436 1.687 117.069725 10.315 121.0065 28.524 121.064713 1.997 122.09687 0.599 123.021675 0.565 127.054352 0.541 128.061935 2.671 129.069946 2.286 131.04892 2.272 131.085403 4.061 133.064728 3.554 135.022461 0.66 141.069901 2.572 143.085556 5.4 144.057068 5.798 145.064774 100.0 145.074997 1.341 147.080414 4.297 151.05365 7.392 152.062073 0.692 153.069855 2.736 155.060272 2.857 155.084381 0.56 157.06488 13.91 157.079758 0.576 157.101059 1.739 159.06691 0.567 159.069016 1.5 159.080551 28.924999 160.075684 1.931 161.096191 6.763 163.053772 2.774 165.070053 0.791 167.085434 0.812 169.064819 2.618 170.072815 0.983 171.080612 29.767 172.076172 1.348 173.08287 0.555 173.096481 2.208 173.52533 0.874 174.092117 0.866 181.076355 0.617 183.080627 1.654 184.075562 0.707 185.082962 3.795 185.096725 6.798 186.091644 7.411 187.098999 0.948 188.107224 22.487 198.091843 1.2 200.107315 4.953 202.122955 21.861 202.144745 0.59 204.139221 0.656 214.122177 0.585 216.13887 3.509 226.123367 0.833 228.138779 3.52 230.154572 7.369 242.154694 2.143 244.170303 5.905 257.165375 0.707 323.14328 1.727 END IONS BEGIN IONS TITLE=CCMSLIB00010141405 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141405 SCANS=11681 44.049656 0.407 72.080757 3.117 74.09642 1.955 109.006676 0.752 113.107239 0.784 121.006577 2.454 145.06485 4.555 147.080582 0.567 151.05365 8.08 157.06459 0.44 159.080536 3.692 161.096207 7.262 163.053635 5.674 171.080826 1.298 173.526642 0.62 173.528824 0.476 185.096313 5.077 186.091583 1.492 188.107132 8.95 200.107071 1.502 202.122787 11.115 216.138275 0.83 228.138687 1.776 230.154068 1.453 242.154297 1.939 244.169983 3.403 259.180695 3.678 323.053192 0.721 323.142609 100.0 323.187378 0.436 323.214142 0.543 323.232025 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010141406 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141406 SCANS=11682 74.095947 1.141 145.064911 0.402 151.053192 1.37 161.096054 0.866 163.053009 0.51 173.518021 0.419 185.095673 0.764 188.106583 0.818 202.122467 0.853 244.169449 0.518 259.180206 0.881 323.052979 0.699 323.070831 0.485 323.142487 100.0 323.213837 0.632 323.23175 0.734 396.232422 4.16 END IONS BEGIN IONS TITLE=CCMSLIB00010141407 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141407 SCANS=11683 42.03381 0.54 43.017796 0.715 44.049423 7.562 55.017754 0.628 56.049339 3.966 58.064972 3.271 68.049316 0.84 70.064926 3.766 72.080597 20.056 74.096252 2.46 80.049309 1.54 82.064934 0.846 84.080597 1.322 86.096275 1.79 91.054176 1.194 96.080574 0.765 98.096291 2.667 105.069595 0.561 107.049034 2.399 109.006508 10.779 110.096321 2.329 112.111984 7.525 113.107224 1.464 115.054436 1.687 117.069733 10.315 121.006508 28.524 121.064713 1.997 122.09687 0.599 123.021675 0.565 127.054352 0.541 128.061935 2.671 129.069962 2.286 131.048965 2.272 131.085464 4.061 133.064728 3.554 135.022461 0.66 141.069901 2.572 143.085495 5.4 144.057022 5.798 145.064774 100.0 145.074997 1.341 147.080444 4.297 151.053665 7.392 152.062073 0.692 153.069855 2.736 155.060333 2.857 155.084381 0.56 157.064896 13.91 157.079758 0.576 157.101059 1.739 159.069016 1.5 159.080551 28.924999 160.075684 1.931 161.096207 6.763 163.053757 2.774 165.070053 0.791 167.085434 0.812 169.064819 2.618 170.072815 0.983 171.080627 29.767 172.076172 1.348 173.08287 0.555 173.096481 2.208 173.52533 0.874 174.092117 0.866 181.076355 0.617 183.080627 1.654 184.075562 0.707 185.082962 3.795 185.096771 6.798 186.091644 7.411 187.098999 0.948 188.107239 22.487 198.091843 1.2 200.107346 4.953 202.122971 21.861 202.144745 0.59 204.139221 0.656 214.122177 0.585 216.138855 3.509 226.123367 0.833 228.138855 3.52 230.154587 7.369 242.154694 2.143 244.170288 5.905 257.165375 0.707 323.14328 1.727 END IONS BEGIN IONS TITLE=CCMSLIB00010141408 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141408 SCANS=11684 44.049656 0.407 72.080765 3.117 74.09642 1.955 109.006676 0.752 113.107239 0.784 121.006638 2.454 145.064911 4.555 147.080582 0.567 151.053711 8.08 157.06459 0.44 159.080688 3.692 161.096252 7.262 163.05368 5.674 171.080826 1.298 173.528824 0.476 185.096359 5.077 186.091583 1.492 188.107178 8.95 200.107071 1.502 202.122864 11.115 216.138275 0.83 228.138687 1.776 230.154068 1.453 242.154297 1.939 244.170013 3.403 259.180695 3.678 323.053192 0.721 323.142578 100.0 323.214142 0.543 323.232025 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010141409 PEPMASS=396.232 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=MCE-DRUG NAME=Quinagolide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 INCHIAUX=GDFGTRDCCWFXTG-ZIFCJYIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141409 SCANS=11685 74.095947 1.141 145.064911 0.402 151.053192 1.37 161.096054 0.866 163.053009 0.51 173.518021 0.419 185.095673 0.764 188.106583 0.818 202.122467 0.853 244.169449 0.518 259.180206 0.881 323.052979 0.699 323.070831 0.485 323.142487 100.0 323.213837 0.632 323.23175 0.734 396.232361 4.16 END IONS BEGIN IONS TITLE=CCMSLIB00010141410 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Buclizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141410 SCANS=11686 41.01564 0.047 41.038696 0.044 41.267567 0.24 41.519379 0.186 50.261868 0.147 51.022999 0.069 62.01519 0.065 63.022942 1.079 65.038589 0.63 72.983917 0.067 77.038582 0.144 78.046432 0.146 79.05423 0.107 86.015114 0.212 87.022934 0.999 88.030769 0.142 89.038582 1.207 91.054222 0.756 92.057518 0.068 95.049164 0.213 98.015182 0.066 98.999603 0.596 103.054276 0.15 104.062042 0.192 107.085449 0.211 110.015121 0.22 111.022957 0.471 112.030731 0.057 113.038597 0.819 115.049538 0.042 115.05423 8.909 115.057297 0.108 116.057632 0.045 117.069908 0.08 118.073242 0.064 119.085526 1.966 120.088814 0.275 122.015106 0.095 125.015442 0.049 126.04644 0.12 128.062134 0.062 132.093307 0.106 135.080154 0.198 136.007462 0.094 136.084106 0.114 137.038651 0.064 138.046631 0.066 139.05426 7.211 139.056641 0.099 139.060715 0.049 140.062073 0.071 147.116821 1.19 149.015335 0.319 149.703033 0.065 149.711075 0.104 149.714127 0.096 149.716217 0.342 149.724655 0.09 149.732132 0.061 150.046738 0.044 152.062103 0.149 155.085419 0.059 161.038651 0.406 162.023285 0.06 162.046539 0.344 163.054367 3.415 164.054092 0.13 164.062149 18.049 164.070374 0.124 164.07254 0.067 165.045364 0.053 165.049957 0.077 165.052368 0.073 165.054718 0.08 165.057037 0.125 165.059296 0.263 165.062073 0.635 165.069962 100.0 165.078232 0.719 165.080521 0.214 165.082916 0.149 165.085693 0.076 165.087448 0.07 165.08963 0.05 165.092239 0.09 165.096558 0.043 166.052994 0.054 166.059998 0.08 166.062561 0.047 166.064682 0.135 166.067047 0.208 166.069473 0.545 166.074112 0.227 166.077789 74.313004 166.08609 0.433 166.088409 0.183 166.090942 0.049 166.093231 0.068 166.097855 0.052 166.111359 0.152 167.081467 0.064 168.057098 0.625 173.521332 0.048 173.523712 0.154 173.526382 0.168 175.031281 0.08 176.062347 0.115 183.080673 2.544 186.023407 0.069 187.054413 0.045 193.076233 0.72 199.031158 1.132 200.039032 0.062 200.06221 0.096 201.002426 0.232 201.032532 0.153 201.035675 0.505 201.037689 0.301 201.046722 72.902 201.05545 0.397 201.057831 0.398 201.060944 0.176 201.064178 0.119 201.067673 0.053 201.070084 0.093 201.08075 0.169 201.091125 0.272 201.1035 0.122 202.078018 0.303 205.065247 0.075 231.080566 0.057 231.185883 2.024 234.067673 0.042 251.106995 0.048 255.065201 0.055 263.106995 0.073 264.114655 0.104 265.086426 0.042 279.102112 0.093 280.10965 0.066 285.112366 0.106 291.101624 0.048 292.109741 0.096 293.117645 0.087 295.133453 0.123 300.098969 0.149 307.133301 0.182 308.104736 0.089 311.127899 0.052 322.157013 0.234 323.128357 0.276 328.132538 0.124 332.126282 0.094 338.151428 0.433 339.123169 0.047 342.146545 0.116 346.14212 0.269 353.175293 0.115 354.146393 0.074 369.170593 0.166 384.195129 0.572 400.189423 0.093 415.213623 0.626 433.242249 0.264 END IONS BEGIN IONS TITLE=CCMSLIB00010141411 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Buclizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141411 SCANS=11687 107.085449 0.551 119.085381 1.461 120.088768 0.718 135.080154 0.518 136.084106 0.297 147.116928 1.841 165.070114 18.568001 166.077835 54.810001 166.111359 0.397 173.52713 0.439 183.080719 4.086 193.076309 1.318 199.031311 0.483 201.002426 0.607 201.046738 100.0 201.08075 0.441 201.091125 0.713 201.1035 0.319 231.186081 3.282 285.112366 0.278 300.098969 0.39 307.13324 0.31 322.157501 0.483 323.128876 0.273 328.132538 0.324 332.126282 0.246 338.151489 0.532 342.146545 0.302 346.14212 0.704 353.175781 0.228 369.171387 0.348 384.195129 1.495 400.189423 0.242 415.213623 1.637 433.242249 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010141412 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Buclizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141412 SCANS=11688 107.085449 1.005 119.085602 1.865 120.088867 1.091 147.116974 3.359 165.070068 33.876999 166.077835 100.0 166.111359 0.724 173.52713 0.802 183.080719 7.454 193.076309 2.404 199.031311 0.881 201.046799 67.200996 285.112366 0.506 300.098969 0.711 307.13324 0.565 322.157501 0.881 323.128876 0.497 338.151489 0.97 END IONS BEGIN IONS TITLE=CCMSLIB00010141413 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Buclizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141413 SCANS=11689 119.085266 1.454 120.088768 0.718 135.080215 0.518 136.084106 0.297 147.116837 1.056 165.070328 0.781 166.077805 1.98 201.002365 0.607 201.046738 100.0 201.080765 0.441 201.091034 0.713 231.186035 1.827 328.132538 0.324 332.126282 0.246 342.146545 0.302 346.142212 0.704 353.175781 0.228 369.171387 0.348 384.195221 1.495 400.189423 0.242 415.213593 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010141414 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Buclizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141414 SCANS=11690 119.08535 1.641 120.088692 0.781 135.080063 0.474 165.071686 0.429 166.077316 0.326 201.002502 0.588 201.046707 100.0 201.080734 0.398 201.091232 0.7 201.1035 0.358 231.186096 3.685 346.141968 0.385 384.195038 1.256 415.213623 1.838 433.242249 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010141415 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141415 SCANS=11691 41.038605 0.322 42.033875 0.037 42.506401 0.07 44.979355 1.253 46.995014 0.029 49.512779 0.109 49.515419 0.174 50.015087 0.209 51.022911 1.799 52.018154 0.219 53.002163 0.049 53.03854 8.25 54.009968 0.082 54.033791 0.115 55.017818 0.045 58.99493 0.343 59.990177 0.401 62.015003 0.201 63.022842 1.824 64.030701 0.074 65.038475 16.754 65.041275 0.063 66.03373 0.27 67.017731 0.04 68.979225 0.341 70.994881 0.124 76.018051 0.046 78.033714 0.049 79.054459 0.057 80.049347 0.687 80.979172 0.038 81.033379 0.058 81.987068 0.274 82.994865 0.103 83.99012 0.156 84.002731 0.072 85.010529 0.466 86.989784 0.206 89.038589 0.083 90.03373 0.165 90.046593 0.078 91.041527 0.141 91.046906 0.04 91.048828 0.089 91.05407 100.0 91.056625 0.867 91.059837 1.083 91.062248 0.056 91.064201 0.797 91.067322 0.8 91.071297 0.316 91.075264 0.185 91.078896 0.121 92.04937 0.298 92.057587 0.421 93.033386 0.041 93.060822 0.095 95.049057 0.031 96.044258 0.066 97.006203 0.06 97.010536 28.76 97.013435 0.462 97.016266 0.073 108.044243 0.174 109.010422 0.035 110.005798 0.044 111.026138 0.089 118.028656 0.031 118.064926 0.173 119.036453 0.479 120.069283 0.175 120.080467 43.720001 120.089607 0.706 120.095863 0.529 120.10051 0.415 120.10656 0.164 120.112213 0.088 121.010468 0.042 122.00576 0.086 123.01358 0.03 124.021461 1.345 125.000137 0.032 125.005432 6.635 125.007729 0.073 125.010605 0.057 125.029243 0.153 125.031395 0.083 126.037178 0.121 134.005783 0.083 138.037415 0.303 148.022003 0.079 149.704453 0.056 149.707123 0.042 149.713135 0.078 149.715744 0.093 149.718903 0.051 149.721252 0.061 149.729309 0.041 151.032471 0.136 152.009048 0.073 152.016357 14.52 152.019104 0.165 152.021866 0.132 152.025696 0.039 152.061981 0.061 165.048538 0.116 166.032181 0.865 168.047806 0.077 169.982864 0.071 169.992905 0.171 170.000443 0.145 170.010986 0.03 170.013397 0.031 170.015808 0.064 170.01825 0.16 170.020248 0.128 170.027008 29.944 170.030258 0.067 170.035049 0.231 170.037949 0.074 170.040344 0.05 170.043976 0.056 170.054611 0.136 170.06131 0.188 172.031052 0.054 173.51973 0.068 173.523209 0.077 173.52594 0.072 179.026932 0.058 180.034637 0.095 184.042831 0.738 198.003052 0.129 198.015305 0.477 198.024002 0.412 198.044281 0.067 198.047211 0.137 198.058319 69.362 198.066727 0.114 198.069016 0.156 198.072235 0.059 198.074753 0.031 198.080032 0.058 198.092804 0.356 198.101334 0.516 198.113998 0.204 198.125305 0.095 198.13736 0.059 212.07431 1.43 226.068771 0.082 243.095367 0.362 271.090759 1.383 289.083557 0.604 299.140442 0.178 317.118286 0.313 317.131714 2.142 317.324799 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141416 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141416 SCANS=11692 42.505566 0.06 49.512779 0.109 49.515633 0.174 53.038502 0.066 58.994972 0.175 63.02317 0.064 65.038589 0.538 79.054459 0.057 80.049294 0.102 89.038795 0.083 90.046585 0.078 91.054039 100.0 91.059883 1.083 91.064293 0.797 91.067368 0.8 91.071297 0.316 91.075264 0.185 91.078896 0.121 92.057587 0.421 93.060822 0.095 97.010628 2.175 108.044136 0.083 111.026138 0.089 118.064926 0.173 119.036186 0.061 120.069283 0.175 120.08046 43.720001 120.089607 0.706 120.095863 0.529 120.10051 0.415 120.10656 0.164 120.112213 0.088 124.021729 0.523 125.005585 2.435 125.029274 0.153 125.031395 0.083 126.037209 0.121 138.037415 0.303 148.022003 0.079 149.704163 0.056 151.032684 0.135 152.016602 7.173 165.048538 0.116 166.032181 0.865 168.047806 0.077 169.982864 0.071 169.992905 0.171 170.000443 0.145 170.027191 28.295 170.043976 0.056 170.054611 0.136 170.06131 0.188 172.031006 0.054 173.51973 0.068 173.523117 0.077 179.026932 0.058 180.034637 0.095 184.042831 0.738 198.003052 0.129 198.015305 0.477 198.024002 0.412 198.05838 69.362 198.080032 0.058 198.092804 0.356 198.101334 0.516 198.113998 0.204 198.125305 0.095 198.13736 0.059 212.07431 1.43 226.068771 0.082 243.095367 0.362 271.090759 1.383 289.083557 0.604 299.140442 0.178 317.118286 0.313 317.131714 2.142 317.324799 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141417 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141417 SCANS=11693 91.053902 5.531 120.080475 42.296001 198.05838 100.0 212.073227 1.651 271.091034 1.852 317.131866 10.885 END IONS BEGIN IONS TITLE=CCMSLIB00010141418 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141418 SCANS=11694 42.505566 0.06 53.038502 0.066 58.994972 0.175 63.02317 0.064 65.038589 0.538 79.054459 0.057 80.049294 0.102 89.038795 0.083 90.046585 0.078 91.054115 100.0 91.059547 1.083 91.064445 0.797 91.067543 0.8 91.071419 0.316 91.075264 0.185 91.078896 0.121 92.057587 0.421 93.060822 0.095 97.010628 2.175 108.044136 0.083 111.026138 0.089 119.036186 0.061 120.080849 3.859 124.021729 0.523 125.005585 2.435 125.029274 0.153 126.037209 0.121 138.037415 0.303 148.022003 0.079 151.032684 0.135 152.016586 7.173 166.032364 0.865 169.982864 0.071 169.992905 0.171 170.000443 0.145 170.027267 28.295 170.054611 0.136 170.06163 0.188 172.031006 0.054 173.51973 0.068 179.026932 0.058 184.042847 0.102 198.058716 1.6 198.080032 0.058 END IONS BEGIN IONS TITLE=CCMSLIB00010141419 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141419 SCANS=11695 49.512882 0.135 49.515675 0.253 91.053864 66.805 91.060379 1.303 91.064133 1.204 91.067101 0.654 91.070999 0.259 118.064941 0.293 120.069283 0.36 120.080452 89.849998 120.089973 1.452 120.095879 1.087 120.10038 0.852 120.106453 0.332 120.112305 0.18 152.016495 2.28 165.048538 0.238 166.032043 1.515 168.047806 0.158 170.027039 21.17 170.060532 0.159 173.523651 0.153 180.034637 0.195 184.042786 1.518 198.002991 0.163 198.015152 0.615 198.024033 0.388 198.05838 100.0 198.092834 0.721 198.101166 0.796 198.113983 0.309 198.12529 0.136 212.074356 1.807 226.068771 0.169 243.095642 0.745 271.090607 1.795 289.083344 1.241 317.118286 0.642 317.324402 0.15 END IONS BEGIN IONS TITLE=CCMSLIB00010141420 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141420 SCANS=11696 49.512714 0.157 49.515606 0.25 91.053864 13.882 91.060181 0.238 91.06411 0.22 91.066833 0.139 118.064919 0.249 120.080437 62.112999 120.089218 0.977 120.09584 0.688 120.100655 0.562 120.106659 0.237 120.112114 0.112 125.031395 0.119 149.704163 0.08 152.017273 0.434 166.031937 0.4 170.027054 2.412 170.043976 0.081 173.522614 0.111 184.042953 0.356 198.003082 0.187 198.015411 0.688 198.023987 0.594 198.05838 100.0 198.092773 0.514 198.101471 0.744 198.113998 0.295 198.12532 0.137 198.13736 0.085 212.074341 2.062 243.094574 0.184 271.090851 1.994 289.084351 0.216 299.140442 0.257 317.131683 3.088 317.325104 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010141421 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141421 SCANS=11697 42.505566 0.06 53.038502 0.066 58.994972 0.175 63.02317 0.064 65.038589 0.538 79.054459 0.057 80.049294 0.102 89.038795 0.083 90.046585 0.078 91.054131 100.0 91.059502 1.083 91.064476 0.797 91.067543 0.8 91.071419 0.316 91.075264 0.185 91.078896 0.121 92.057587 0.421 93.060822 0.095 97.010651 2.175 108.044136 0.083 111.026138 0.089 119.036186 0.061 120.080864 3.859 124.021729 0.523 125.005608 2.435 125.029274 0.153 126.037209 0.121 138.037415 0.303 148.022003 0.079 151.032684 0.135 152.016602 7.173 166.032364 0.865 169.982864 0.071 169.992905 0.171 170.000443 0.145 170.027267 28.295 170.054611 0.136 170.06163 0.188 172.031006 0.054 173.520309 0.068 179.026932 0.058 184.042847 0.102 198.058731 1.6 198.080032 0.058 END IONS BEGIN IONS TITLE=CCMSLIB00010141422 PEPMASS=317.132 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=MCE-DRUG NAME=Tinoridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141422 SCANS=11698 49.512714 0.157 49.515606 0.25 91.053864 13.882 91.060181 0.238 91.06411 0.22 91.066833 0.139 118.064919 0.249 120.080437 62.112999 120.089218 0.977 120.09584 0.688 120.100655 0.562 120.106659 0.237 120.112114 0.112 125.031395 0.119 149.704163 0.08 152.017273 0.434 166.031937 0.4 170.027069 2.412 170.043976 0.081 173.522614 0.111 184.042953 0.356 198.003082 0.187 198.015411 0.688 198.023987 0.594 198.05838 100.0 198.092773 0.514 198.101471 0.744 198.113998 0.295 198.12532 0.137 198.13736 0.085 212.074387 2.062 243.094574 0.184 271.090881 1.994 289.084351 0.216 299.140442 0.257 317.131775 3.088 317.325104 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010141423 PEPMASS=370.147 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=MCE-DRUG NAME=Imrecoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141423 SCANS=11699 41.03862 1.665 41.126133 1.873 41.128384 1.946 43.054272 1.372 50.015087 2.114 51.02293 0.488 52.018162 0.475 52.030739 0.831 58.06509 1.423 59.008759 0.149 62.014961 0.157 63.022835 0.675 65.03849 6.613 66.046341 0.354 74.014954 1.142 75.02282 0.659 76.03064 4.142 77.038498 0.464 78.046318 4.801 78.984703 1.022 79.041611 0.219 80.013 1.58 87.022858 0.469 89.038467 3.252 90.046295 2.708 91.041542 0.334 91.054138 9.396 93.069839 4.828 94.041283 0.134 95.049072 1.042 101.038528 0.203 102.044289 0.16 102.04631 19.874001 102.049377 0.258 103.041557 1.806 103.054207 0.269 104.049438 0.862 105.044647 0.199 105.057228 0.548 105.069862 3.055 107.049088 5.977 109.064743 1.782 111.022896 0.426 113.038506 0.176 115.054276 0.564 116.049385 0.648 116.061928 0.63 117.057236 4.043 117.069908 0.611 118.041206 0.398 118.065071 3.233 119.049141 10.274 119.060013 0.958 119.085495 0.763 120.044289 0.386 121.028458 1.222 121.064827 2.215 126.046341 0.37 128.049393 5.492 128.061966 1.239 129.044632 0.38 129.05722 31.495001 129.05954 0.285 129.062729 0.245 129.069534 0.682 130.041412 1.304 130.065109 1.341 131.049225 1.868 131.072906 1.111 132.04454 0.643 132.080765 1.002 133.05217 1.548 134.015182 0.192 135.022827 0.268 137.038589 0.181 139.054138 0.47 140.049591 1.432 143.073105 1.115 144.044403 0.534 144.080856 1.018 145.052216 8.121 145.064438 0.369 145.088821 0.352 146.060074 6.697 147.044449 0.382 147.067917 0.302 149.704132 0.438 149.710785 0.146 149.713516 0.553 149.717087 0.566 149.720581 0.309 149.728333 0.511 150.046463 0.377 152.061966 0.411 156.044449 0.322 156.080811 2.731 157.0522 44.278999 157.088409 0.164 158.060043 2.972 158.096588 0.379 159.068054 0.846 160.075897 1.719 160.112152 1.364 161.038544 0.392 161.047073 0.507 162.046341 0.347 163.054199 1.892 164.061996 0.77 165.069855 3.889 170.060455 0.673 170.096634 0.302 171.068207 0.511 171.104446 2.561 172.076187 0.876 172.11235 0.681 173.047394 11.786 173.083527 0.438 173.523712 0.509 173.52655 0.221 174.055206 16.413 176.06218 0.265 178.077637 0.898 179.085739 0.539 182.027298 2.484 183.011307 1.319 184.043137 0.457 187.054153 0.451 188.061935 0.573 188.107269 4.841 189.042221 0.222 189.069809 9.208 190.077606 4.167 191.085495 15.438 191.105545 0.31 192.093643 1.14 198.046249 0.2 199.099442 3.49 200.061905 0.77 201.069717 0.456 202.077652 1.084 203.085678 1.324 204.080658 0.375 204.093735 1.378 205.101318 6.618 206.096466 0.476 206.109192 16.872 208.042847 2.304 209.027084 0.549 213.069855 0.305 214.065125 0.154 215.085541 0.734 216.080734 0.25 219.081314 0.647 220.088638 1.856 220.112793 1.633 221.096497 0.398 221.120453 1.611 222.05925 0.778 231.10527 0.479 232.088715 0.772 233.095856 0.435 233.121323 0.35 234.103714 2.544 234.129333 0.53 235.982605 0.463 236.023331 0.404 236.026382 0.228 236.037811 64.316002 236.048904 0.294 236.051468 0.409 244.112793 0.388 248.107819 1.15 249.115402 1.353 250.053635 4.668 250.089645 2.243 262.122681 0.703 263.167969 0.457 278.058258 0.537 278.084961 37.040001 283.07962 2.801 285.094696 1.129 291.162445 3.122 291.16626 0.532 300.105896 1.133 312.069763 0.316 313.088257 0.828 327.09259 0.71 328.100677 1.467 342.152405 2.293 370.036377 0.708 370.058411 0.405 370.146698 100.0 370.255524 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010141424 PEPMASS=370.147 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=MCE-DRUG NAME=Imrecoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141424 SCANS=11700 41.038616 1.665 41.126133 1.873 41.128384 1.946 43.054268 1.372 58.06509 1.423 78.984695 1.022 80.012985 1.437 91.054184 3.772 93.069839 4.828 95.049126 0.551 102.046898 0.346 104.049446 0.862 105.069862 3.055 107.049088 5.977 109.064842 1.396 115.054451 0.564 116.061897 0.63 117.05764 0.355 117.069939 0.611 118.065125 3.233 119.049202 10.274 119.059731 0.727 119.085556 0.763 120.04425 0.386 121.028458 1.222 121.064827 2.215 128.062134 0.886 129.057358 22.712999 129.06926 0.682 130.041626 1.304 130.065216 1.341 131.049255 1.868 131.072906 1.111 132.044632 0.643 132.080765 1.002 133.052322 0.481 140.049744 1.432 143.073151 1.115 144.080872 1.018 145.052338 6.319 145.064346 0.369 145.088821 0.352 146.060211 6.697 147.044754 0.382 147.067917 0.302 149.703491 0.438 149.728149 0.511 156.044479 0.322 156.080933 1.758 157.052338 44.278999 158.060104 2.972 158.096588 0.379 159.068054 0.846 160.075928 1.719 160.112152 1.364 165.070175 0.451 170.060501 0.673 170.096634 0.302 171.068359 0.511 171.104477 2.561 172.076187 0.876 172.11235 0.681 173.047516 11.786 173.083527 0.438 173.522568 0.509 174.055344 16.413 179.085785 0.539 182.027298 2.484 183.011307 1.319 184.043137 0.457 188.107269 4.841 191.085876 8.113 191.105545 0.31 192.093643 1.14 199.099503 3.49 203.086472 0.422 204.093979 1.378 205.101578 4.314 206.109344 16.872 208.042984 2.304 209.027237 0.549 219.081314 0.647 220.088638 1.856 220.112793 1.633 221.096497 0.398 221.120453 1.611 222.05925 0.778 231.10527 0.479 232.088715 0.772 233.095856 0.435 233.121323 0.35 234.103714 2.544 234.129333 0.53 235.982605 0.463 236.038025 64.316002 244.113052 0.388 248.107819 1.15 249.115402 1.353 250.05368 4.668 250.089645 2.243 262.122681 0.703 263.167969 0.457 278.058258 0.537 278.084961 37.040001 283.07962 2.801 285.094696 1.129 291.162445 3.122 291.16626 0.532 300.105896 1.133 312.069763 0.316 313.088257 0.828 327.09259 0.71 328.100677 1.467 342.152405 2.293 370.036377 0.708 370.058411 0.405 370.146698 100.0 370.255524 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010141425 PEPMASS=370.147 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=MCE-DRUG NAME=Imrecoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141425 SCANS=11701 41.038597 3.76 43.054256 3.098 58.065067 2.609 78.984695 2.309 80.012985 3.245 91.054169 8.518 93.069839 10.902 95.049126 1.244 102.046898 0.78 104.049446 1.946 105.069847 6.898 107.049088 13.499 109.064789 3.152 115.054451 1.274 116.061897 1.422 117.05764 0.801 117.069939 1.379 118.065109 7.301 119.04921 23.204 119.059731 1.641 119.085434 1.622 120.04425 0.872 121.028458 2.761 121.06488 2.427 128.062134 2.001 129.057358 51.294998 129.069183 1.54 130.041626 2.945 130.065216 3.029 131.049271 4.218 131.072906 2.51 132.044632 1.453 132.080765 2.263 133.052322 1.086 140.049744 3.233 143.073151 2.518 144.080963 2.298 145.052338 14.27 145.064346 0.834 145.088821 0.794 146.060242 15.125 147.044754 0.863 147.067917 0.682 156.044479 0.727 156.080902 3.97 157.052368 100.0 158.06015 6.712 158.096588 0.856 159.068069 1.911 160.075958 3.883 160.112259 3.08 165.070175 1.019 170.060501 1.52 170.096634 0.683 171.068359 1.155 171.104568 5.784 172.076172 1.977 172.112442 1.538 173.047531 26.618 173.083527 0.988 174.055359 37.067001 179.085785 1.216 182.02739 5.61 183.011414 2.252 184.043137 1.032 188.10733 5.68 191.085892 18.323 191.105545 0.701 192.093643 2.576 199.099625 6.209 203.086472 0.954 204.093979 3.113 205.101669 9.742 206.109436 35.130001 208.043045 5.202 209.027328 1.214 219.081314 1.462 220.08873 4.191 220.112915 3.689 221.096497 0.9 221.120453 3.639 222.059464 1.435 231.10527 1.083 232.08905 1.505 233.095856 0.983 233.121323 0.79 234.103165 3.512 234.129333 1.198 236.038223 65.600998 244.113052 0.877 248.107864 2.597 249.11528 3.056 250.05397 4.591 250.089523 1.148 263.167969 1.031 278.085327 5.565 283.080048 4.256 291.162537 3.533 300.106323 1.814 312.069763 0.713 327.092926 0.926 342.151489 0.699 END IONS BEGIN IONS TITLE=CCMSLIB00010141426 PEPMASS=370.147 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=MCE-DRUG NAME=Imrecoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141426 SCANS=11702 41.126133 1.873 41.128384 1.946 149.703491 0.438 149.728149 0.511 236.037613 0.985 278.084564 8.708 291.16626 0.532 370.036377 0.708 370.058411 0.405 370.146637 100.0 370.255524 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010141427 PEPMASS=370.147 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=MCE-DRUG NAME=Imrecoxib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141427 SCANS=11703 41.038658 1.105 43.054279 1.473 58.065109 2.213 91.054237 1.237 93.069839 5.52 105.069901 1.91 107.049095 5.205 109.065102 0.481 118.065155 1.873 119.049187 12.915 119.08567 1.186 121.064804 3.445 129.057388 5.572 129.069382 0.581 131.049225 0.919 140.049728 1.224 144.080673 0.72 145.052383 0.622 146.060089 2.494 156.081024 1.106 157.052292 49.994999 158.059952 1.46 159.068024 0.513 160.075851 1.159 160.112015 1.525 171.10437 3.454 172.076233 0.776 172.112228 0.837 173.047455 6.053 173.522568 0.792 174.055283 9.918 182.027206 3.497 183.01123 2.051 188.107239 7.527 191.085831 2.688 199.099411 5.427 205.101303 2.026 206.109268 26.233 208.042908 2.672 209.027145 0.853 220.088394 1.188 220.112183 0.481 221.120438 0.764 222.059067 1.209 232.088425 1.201 234.10405 3.956 235.982605 0.72 236.037933 100.0 248.107712 0.827 249.11554 1.94 250.053543 7.258 250.089676 3.488 262.122681 1.093 278.058258 0.834 278.085022 57.591 283.079346 4.355 285.094696 1.755 291.162415 4.854 300.105591 1.762 313.088257 1.287 327.092377 1.104 328.100677 2.281 342.152527 3.565 370.147491 11.975 END IONS BEGIN IONS TITLE=CCMSLIB00010141428 PEPMASS=292.137 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=MCE-DRUG NAME=Edonerpic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CN(CCCOCCc2cc3c(cc2)scc3)C1 INCHI=InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2 INCHIAUX=HQNACSFBDBYLJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141428 SCANS=11704 40.018242 0.022 40.260296 0.305 41.026073 0.109 41.038651 0.835 42.03389 10.528 43.017906 0.084 43.041729 0.073 43.05431 0.05 44.049522 0.9 44.979408 2.815 45.033569 0.022 50.015129 2.94 51.022961 1.4 52.030769 1.089 53.002224 0.02 53.038609 0.109 54.010071 0.019 54.033859 0.041 55.017838 0.037 55.041664 0.072 56.04948 0.458 57.033512 0.12 57.057373 0.028 58.065121 0.441 58.995071 0.043 59.049168 0.025 61.007278 0.039 62.015091 0.188 63.022907 2.767 65.038551 6.674 65.040886 0.024 66.046364 0.131 67.054176 0.041 68.049461 0.058 68.979355 0.065 70.062202 0.019 70.065094 10.066 70.068077 0.121 70.07177 0.084 71.072922 0.024 72.044342 0.072 72.080696 0.177 73.03125 0.052 73.036507 0.038 74.015045 1.935 74.017502 0.023 75.022896 0.602 76.030701 4.009 76.033211 0.034 77.038551 1.921 77.041138 0.018 78.042183 0.018 78.046371 12.219 78.048409 0.207 78.05088 0.044 78.052917 0.017 81.03347 0.022 81.05732 0.019 84.080917 0.045 86.015045 0.146 86.054077 0.016 86.059998 14.89 86.062439 0.21 86.0653 0.222 86.069115 0.14 86.072075 0.115 86.075752 0.041 87.022881 0.403 88.030739 0.056 88.075989 0.029 89.038551 4.139 89.041023 0.056 90.046425 0.092 91.049759 0.033 91.054199 21.167 91.056793 0.339 91.060303 0.034 91.063423 0.015 94.041267 0.059 94.065117 0.049 95.049126 1.578 95.051888 0.021 96.080765 0.042 97.007225 0.033 98.015045 0.416 99.022888 0.098 100.030716 0.153 101.038589 0.158 102.039345 0.029 102.042252 0.06 102.046364 20.046 102.049698 0.222 102.052483 0.062 102.056099 0.021 103.05423 0.139 105.044701 0.236 108.00296 0.032 109.007294 0.017 110.015144 0.014 111.022858 0.023 111.044067 0.028 113.038612 0.062 114.046509 0.096 114.072342 0.103 114.074585 0.017 114.077499 0.023 114.081223 0.035 114.083862 0.033 114.086617 0.22 114.091347 48.394001 114.09404 0.65 114.09639 0.402 114.09935 0.12 114.103577 0.027 114.106697 0.027 114.109985 0.121 114.115936 0.05 115.046745 0.033 115.048782 0.034 115.054237 21.723 115.057121 0.251 115.060608 0.101 115.063126 0.033 116.062088 2.473 116.064293 0.031 117.052879 0.016 117.055267 0.022 117.058037 0.036 117.062355 0.041 117.064415 0.187 117.067238 0.055 117.069839 39.067001 117.072304 0.571 117.074875 0.335 117.077888 0.115 117.080307 0.028 117.083099 0.049 117.085648 0.029 117.089317 0.081 118.073204 0.02 119.049164 0.21 121.010719 0.13 121.028519 0.063 125.038589 0.085 126.046402 2.502 126.049301 0.018 127.054276 6.133 127.056465 0.054 127.059837 0.055 127.961311 0.031 128.035645 0.026 128.038284 0.029 128.043259 0.04 128.0457 0.039 128.048386 0.069 128.052429 0.091 128.056335 0.413 128.061981 79.318001 128.064316 1.182 128.067047 0.9 128.07045 0.357 128.074036 0.086 128.077011 0.071 128.07988 0.193 128.084305 0.206 128.086578 0.042 128.090942 0.081 128.105392 0.016 128.152176 0.016 128.164322 0.016 129.044693 0.148 129.065308 0.045 129.069824 0.076 130.086258 0.073 132.101913 0.105 133.010757 0.305 133.064804 0.043 134.018585 2.664 134.021118 0.018 134.02446 0.015 135.026382 1.353 145.011108 0.024 145.064926 2.45 149.715302 0.053 149.718277 0.015 151.021362 0.15 152.951965 0.04 155.060516 0.903 158.018799 0.024 159.026443 0.343 160.034378 0.574 160.903641 0.022 160.975128 0.032 160.991882 0.049 161.00708 0.031 161.010147 0.283 161.013641 0.045 161.01738 0.178 161.021088 0.046 161.025085 0.035 161.031677 0.252 161.034073 0.674 161.041962 100.0 161.049744 0.737 161.052048 0.221 161.054504 0.153 161.058807 0.054 161.060883 0.055 161.064011 0.055 161.067093 0.267 161.073685 0.282 161.082764 0.121 161.091187 0.043 161.096756 0.018 161.100967 0.054 161.103165 0.015 161.182541 0.021 162.045486 0.042 163.054459 0.015 165.069946 0.025 171.026627 0.126 172.034882 0.038 172.913361 0.033 173.042084 0.142 173.520203 0.039 173.526123 0.037 175.05806 0.139 184.034256 0.061 187.057968 0.056 191.050766 0.035 199.057922 0.059 204.085892 0.023 292.05899 0.136 292.136993 23.271 292.214966 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010141429 PEPMASS=292.137 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=MCE-DRUG NAME=Edonerpic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CN(CCCOCCc2cc3c(cc2)scc3)C1 INCHI=InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2 INCHIAUX=HQNACSFBDBYLJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141429 SCANS=11705 40.259274 0.211 40.261417 0.206 41.038609 0.166 42.033791 3.581 42.035851 0.13 44.049477 2.056 44.979256 1.113 56.049374 0.613 57.03344 0.096 58.065022 0.776 67.054131 0.094 70.064995 11.846 70.06916 0.278 70.07177 0.193 72.044273 0.165 72.080696 0.405 73.03125 0.119 73.036507 0.086 84.080963 0.104 86.059906 24.483999 86.065414 0.507 86.069115 0.32 86.072075 0.264 86.075752 0.094 88.075989 0.067 91.054123 0.302 96.080734 0.096 111.044067 0.064 114.072342 0.235 114.091339 39.023998 114.099442 0.274 114.109985 0.277 114.115936 0.115 115.054199 1.636 117.069771 20.302 117.077972 0.263 117.089317 0.185 121.028519 0.144 127.054276 0.447 128.061966 55.313999 128.071121 0.816 128.079498 0.441 128.084335 0.47 128.09079 0.185 130.086258 0.167 132.101913 0.24 134.01889 0.148 135.026245 0.828 145.06488 1.207 152.951965 0.091 155.060577 0.585 159.026108 0.184 160.034607 0.255 160.975128 0.072 160.991882 0.112 161.010147 0.646 161.01741 0.406 161.042007 100.0 161.066925 0.611 161.073608 0.645 161.083023 0.276 161.090668 0.097 161.100967 0.124 162.046097 0.055 172.034882 0.087 172.913361 0.076 173.042084 0.326 173.520203 0.089 173.526123 0.084 175.05806 0.318 184.034256 0.138 187.057968 0.127 191.050766 0.08 199.057922 0.135 204.085892 0.053 292.05899 0.311 292.136993 53.168999 292.214966 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010141430 PEPMASS=292.137 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=MCE-DRUG NAME=Edonerpic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CN(CCCOCCc2cc3c(cc2)scc3)C1 INCHI=InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2 INCHIAUX=HQNACSFBDBYLJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141430 SCANS=11706 40.259182 0.163 40.26133 0.245 41.038513 0.296 42.03373 6.378 42.035851 0.232 42.036831 0.164 44.049355 3.521 44.979218 1.982 56.049309 1.091 57.03344 0.17 58.064938 1.383 67.053993 0.168 70.064888 21.101 70.069305 0.494 70.07177 0.344 70.073708 0.251 72.044189 0.294 72.080528 0.493 86.059792 43.612999 86.065704 0.903 86.069115 0.57 86.071907 0.47 86.075752 0.168 91.054054 0.538 114.091232 28.783001 114.099442 0.488 114.109749 0.277 115.054153 2.914 117.069725 36.164001 117.078163 0.469 117.089317 0.33 127.05423 0.797 128.06192 98.528 128.071121 1.453 128.079498 0.786 128.084229 0.838 128.09079 0.329 134.018692 0.263 135.026276 1.475 145.064911 2.15 152.951889 0.157 155.060516 1.042 159.026154 0.327 160.034348 0.455 161.042023 100.0 161.067123 0.536 161.073624 0.697 161.083023 0.284 172.034836 0.155 173.042053 0.346 175.05806 0.217 184.034409 0.212 END IONS BEGIN IONS TITLE=CCMSLIB00010141431 PEPMASS=292.137 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=MCE-DRUG NAME=Edonerpic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CN(CCCOCCc2cc3c(cc2)scc3)C1 INCHI=InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2 INCHIAUX=HQNACSFBDBYLJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141431 SCANS=11707 44.049572 1.119 70.065193 0.455 72.080902 0.232 73.03125 0.223 73.036507 0.161 86.060059 1.158 114.091393 15.348 121.028351 0.141 128.062454 0.298 130.086517 0.214 132.101807 0.209 161.042053 26.431999 173.526123 0.159 175.05809 0.177 187.057953 0.175 199.058029 0.19 292.05899 0.584 292.136993 100.0 292.214966 0.59 END IONS BEGIN IONS TITLE=CCMSLIB00010141432 PEPMASS=292.137 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=MCE-DRUG NAME=Edonerpic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CN(CCCOCCc2cc3c(cc2)scc3)C1 INCHI=InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2 INCHIAUX=HQNACSFBDBYLJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141432 SCANS=11708 40.259312 0.211 40.261478 0.206 41.038803 0.084 42.033951 1.306 44.049568 2.056 44.979465 0.196 56.049492 0.331 58.065189 0.385 67.054367 0.057 70.065132 8.831 70.06881 0.115 72.044373 0.152 72.08075 0.405 84.080963 0.104 86.060036 19.899 86.065018 0.362 86.072342 0.161 88.075989 0.067 91.054405 0.069 96.080734 0.096 111.044067 0.064 114.072342 0.235 114.091377 39.023998 114.110115 0.277 114.115936 0.115 115.054375 0.454 117.069931 6.35 117.077415 0.091 121.02861 0.144 127.054504 0.093 128.062073 20.143999 128.084717 0.135 130.08609 0.167 132.101974 0.24 134.019455 0.053 135.026138 0.184 145.064758 0.22 152.952042 0.091 155.060883 0.107 159.025986 0.068 160.035309 0.092 160.975128 0.072 160.991882 0.112 161.010147 0.646 161.01741 0.406 161.041992 100.0 161.066818 0.611 161.073593 0.645 161.083023 0.276 161.090668 0.097 161.100967 0.124 162.046097 0.055 172.034943 0.086 172.913361 0.076 173.042099 0.326 173.520203 0.089 175.058044 0.318 184.034134 0.138 187.057968 0.127 191.050766 0.08 199.057846 0.135 204.085892 0.053 292.137085 2.04 END IONS BEGIN IONS TITLE=CCMSLIB00010141433 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010141433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141433 SCANS=11709 40.01823 0.22 41.026054 0.174 41.038654 0.174 42.033844 1.276 43.017902 0.214 43.029121 1.248 43.041672 0.246 44.013138 0.23 45.044769 0.363 51.022945 0.385 52.018181 0.244 53.038589 12.851 54.010014 0.161 54.021233 0.15 54.033836 1.41 55.017838 0.961 55.029076 0.37 56.036915 0.26 56.049423 2.856 56.964622 0.992 57.044693 6.313 58.028717 2.997 63.022911 0.199 65.038506 56.050999 65.040642 0.604 65.044228 0.296 66.021141 0.172 66.03376 0.32 66.04631 0.212 67.005241 0.267 67.028992 11.434 68.013023 4.673 68.036842 0.182 68.049362 0.949 69.00827 0.821 69.044685 0.234 70.028625 0.343 70.052483 0.379 72.044289 3.828 74.930885 0.16 75.055267 0.14 76.92778 0.882 79.017822 0.161 79.029015 0.122 80.036781 0.145 80.049393 28.43 80.052162 0.306 81.02092 0.138 81.044624 2.402 82.016075 0.244 82.028656 12.204 82.030807 0.186 83.023918 0.304 83.048195 0.28 84.031693 1.605 84.055534 0.521 85.039551 0.174 85.063393 0.318 86.02356 4.064 89.070801 1.846 90.033775 0.16 91.041603 0.34 92.024277 0.576 92.049339 57.132999 92.052002 0.608 92.055931 1.097 92.059448 0.871 92.062584 0.621 93.057152 1.907 94.039925 0.176 94.05246 0.381 95.023964 0.161 95.047745 0.183 95.060303 0.21 96.055626 0.136 98.034843 1.063 98.047409 2.589 98.071198 0.142 99.018784 0.236 99.055161 3.903 100.03933 0.129 108.039955 0.242 108.044281 49.043999 108.048264 0.328 108.051277 0.686 108.057449 0.703 108.061241 0.406 109.039619 0.242 110.034798 0.911 110.059914 9.567 110.975296 0.596 111.018837 4.227 111.042671 0.323 111.055183 0.248 112.050468 0.599 113.034576 0.122 113.058258 3.749 113.070824 0.512 114.042313 0.25 117.044807 0.128 118.052437 3.452 120.055565 0.454 124.014069 0.405 124.026703 0.141 124.050453 5.473 125.034607 0.249 125.058151 2.772 126.065979 1.381 127.050079 11.557 127.052414 0.156 128.985947 0.299 132.055649 0.144 133.063492 0.176 133.07605 0.234 134.978531 0.727 135.055237 0.136 139.037537 0.404 139.050125 0.625 140.045364 0.825 141.053223 13.071 141.056671 0.129 142.060898 0.122 144.055496 2.166 145.063339 6.126 146.071167 0.722 147.079025 0.563 149.701309 0.261 149.714005 0.443 149.715775 0.409 149.717545 0.447 149.726013 0.363 152.989044 0.318 154.061005 8.022 154.942413 0.391 155.06897 4.9 156.011429 59.727001 156.041275 0.33 156.045929 0.362 156.056076 0.13 156.066864 0.259 156.070679 0.663 156.076721 100.0 156.084396 0.714 156.10643 0.397 157.048096 0.137 158.07132 0.167 159.079025 0.577 160.050446 0.254 160.08696 0.133 170.055908 0.385 171.066498 0.2 172.050537 4.05 172.074326 1.856 172.952332 0.657 173.058426 25.489 173.067139 0.135 173.082275 1.292 173.519791 0.303 173.523697 0.427 173.525742 0.28 173.530746 0.343 174.090073 0.397 186.066254 0.152 188.989258 0.244 190.061172 0.265 201.077148 0.704 218.023239 10.462 218.04776 0.246 229.072266 0.787 230.080017 4.269 232.95697 0.24 232.979462 0.679 236.034271 0.5 245.095673 0.117 245.103485 26.945 247.118805 0.407 310.997253 0.439 311.080963 62.007999 311.146118 0.32 311.162964 0.256 END IONS BEGIN IONS TITLE=CCMSLIB00010141434 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010141434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141434 SCANS=11710 42.033768 1.108 56.049301 2.004 56.964592 1.6 57.044544 1.341 58.028645 0.851 65.038368 23.490999 65.044228 0.477 67.028847 3.437 68.013008 0.454 68.049278 1.158 72.044136 2.31 76.927643 0.993 80.04921 5.051 81.044479 1.308 82.028549 1.91 84.031525 0.665 86.023445 0.971 89.070686 2.184 92.049255 92.138 92.055931 1.769 92.059448 1.404 92.062584 1.002 93.057129 3.076 98.047394 0.558 99.055031 3.783 108.044205 79.092003 108.051666 1.106 108.057449 1.134 108.061241 0.654 110.034767 1.369 110.05983 15.428 110.975296 0.96 111.018822 0.638 113.057846 0.691 113.07074 0.821 120.055527 0.732 124.050323 2.602 125.058075 4.471 126.065933 2.228 127.050034 5.766 128.985947 0.482 134.978531 1.173 140.045349 1.33 141.053146 8.362 145.063461 0.998 149.701309 0.422 149.713593 0.714 149.726013 0.586 152.989044 0.512 154.060959 12.938 154.942413 0.631 155.068985 7.903 156.011429 96.320999 156.041275 0.532 156.045929 0.583 156.076736 99.058998 156.10643 0.64 170.055878 0.621 172.050415 0.636 172.07399 0.822 172.952332 1.06 173.058517 13.871 173.082794 0.667 173.519791 0.488 173.530746 0.553 188.989258 0.394 201.077271 0.561 218.0233 16.872 218.04776 0.396 229.072647 0.662 230.080292 3.072 232.95697 0.387 232.979462 1.095 236.034271 0.806 245.103531 26.146 247.118805 0.657 310.997253 0.708 311.080963 100.0 311.146118 0.515 311.162964 0.413 END IONS BEGIN IONS TITLE=CCMSLIB00010141435 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010141435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141435 SCANS=11711 42.033768 1.202 56.049301 2.175 56.964592 1.736 57.044544 1.455 58.028645 0.923 65.038361 25.495001 65.044228 0.518 67.028847 3.73 68.013008 0.493 68.049263 1.257 72.044136 2.507 76.927643 1.077 80.04921 5.482 81.044479 1.419 82.028549 2.073 84.031525 0.721 86.023445 1.054 89.070686 2.37 92.049187 100.0 92.055931 1.92 92.059448 1.524 92.062584 1.088 93.057068 3.338 98.047394 0.606 99.055031 4.106 108.044121 85.842003 108.051949 1.2 108.057449 1.231 108.061241 0.71 110.034767 1.486 110.059799 16.745001 110.975296 1.042 111.018822 0.692 113.057846 0.75 113.07074 0.891 120.055527 0.794 124.050323 2.824 125.058075 4.852 126.065933 2.418 127.049995 6.258 128.985947 0.523 134.978592 0.942 140.045349 1.444 141.053146 9.075 145.063461 1.084 149.701309 0.458 149.713593 0.775 149.726013 0.636 154.060913 14.042 155.068848 1.461 156.011307 6.276 156.076645 57.334 172.050415 0.691 172.07399 0.892 173.058502 15.054 173.082794 0.724 173.530746 0.6 201.077271 0.609 229.072647 0.719 230.080246 1.431 END IONS BEGIN IONS TITLE=CCMSLIB00010141436 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010141436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141436 SCANS=11712 65.038681 0.623 68.049309 0.498 92.049492 23.224001 93.057236 1.766 108.044388 33.02 108.051018 0.492 110.060074 1.998 127.050156 1.694 134.978455 1.184 152.989044 0.517 154.061172 2.843 154.942459 0.637 155.068985 7.978 156.011444 97.235001 156.041275 0.537 156.045929 0.589 156.076767 100.0 156.10643 0.646 170.055878 0.627 172.952484 1.07 173.058655 1.933 173.519791 0.493 218.023361 17.032 230.080307 3.101 236.034271 0.814 245.103577 26.393999 247.119049 0.519 311.081055 35.153999 END IONS BEGIN IONS TITLE=CCMSLIB00010141437 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=MCE-DRUG NAME=sulfadimethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010141437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141437 SCANS=11713 92.049507 3.874 108.04435 6.076 134.978607 0.717 154.942352 0.452 155.069077 2.289 156.011398 50.794998 156.076752 44.16 172.95192 0.401 188.989258 0.394 218.023178 10.012 218.04776 0.396 232.95697 0.387 232.979462 1.095 245.103439 13.854 247.118607 0.657 310.997253 0.708 311.080933 100.0 311.146118 0.515 311.162964 0.413 END IONS BEGIN IONS TITLE=CCMSLIB00010141438 PEPMASS=338.085 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=MCE-DRUG NAME=Ezutromid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141438 SCANS=11714 44.049473 0.225 50.01519 0.114 51.023003 1.763 52.030766 0.423 53.002228 2.171 54.046474 0.493 55.017834 0.645 56.049461 0.682 61.01049 0.63 61.27071 0.205 62.015041 0.293 63.022934 3.051 64.030762 3.459 65.038612 0.987 70.064873 4.766 77.038521 0.393 79.01783 4.461 79.02108 0.295 81.033485 0.116 81.044609 0.174 82.052437 0.176 83.060249 0.795 84.080605 0.778 86.0961 1.119 87.022881 0.262 89.038513 0.177 91.017853 0.181 92.025642 8.25 92.036911 0.166 93.033524 0.137 93.044571 0.388 95.049072 0.39 96.020554 0.54 103.054176 0.657 108.020477 0.825 110.071129 2.284 110.096382 0.129 111.02282 0.259 115.054184 0.087 117.069878 0.682 120.080505 1.226 122.01487 0.1 126.046364 0.327 127.054268 3.214 128.062027 0.727 134.014877 0.093 135.022827 0.151 137.038422 0.099 137.95433 0.553 139.054245 1.285 140.062042 2.002 145.057968 0.165 145.064774 23.202 145.070023 0.145 149.714066 0.337 149.716263 0.56 150.046463 0.091 152.061996 0.173 153.057281 1.216 154.065063 2.937 155.041702 0.162 155.045181 0.095 155.049103 24.458 155.052063 0.095 155.057007 0.252 155.060257 12.15 155.965012 0.235 156.05748 0.11 161.038544 1.001 162.046371 0.816 163.054199 2.784 164.049484 0.166 164.062103 0.476 165.069962 0.96 166.065247 0.446 166.085678 0.296 167.07312 0.122 173.5186 0.237 173.523651 0.263 173.52597 0.229 173.52916 0.182 176.062225 0.265 177.057404 0.201 178.065079 0.108 179.072784 0.114 181.944107 0.361 187.054337 0.589 188.049835 0.131 188.062119 1.08 189.057327 0.117 189.069946 11.037 190.065201 3.289 190.077789 0.774 191.072998 0.67 191.085617 0.084 192.080673 0.119 193.088516 0.225 198.046463 0.415 199.054306 0.654 199.954636 0.279 200.062164 1.024 201.057434 0.15 201.070023 0.334 202.077805 0.89 203.085907 0.118 204.080795 1.092 205.088669 0.307 212.049591 0.212 213.057434 0.292 214.065338 4.807 215.073151 5.67 216.068802 0.148 216.07135 0.121 216.080978 24.921 216.093063 0.118 217.065094 0.229 217.088806 13.682 217.101547 0.09 218.072876 0.203 218.096863 0.112 219.067947 0.092 219.080811 0.217 220.07576 0.31 221.083618 0.362 225.057526 1.611 225.802948 0.266 226.065338 0.776 227.073135 1.905 228.080658 0.14 232.075806 0.228 233.083588 0.632 235.133987 0.306 238.140823 0.225 243.067764 0.121 244.075897 4.466 245.025375 0.308 245.060333 0.181 245.064224 0.193 245.06868 0.669 245.071899 0.508 245.077728 0.905 245.083633 100.0 245.095383 0.508 245.09845 0.618 245.102448 0.29 245.129333 0.325 245.142838 0.37 246.091568 2.699 248.070541 0.126 252.139191 0.321 260.070557 0.326 261.078369 5.174 263.138855 0.358 277.055695 0.16 277.073883 10.366 281.659454 0.248 293.050812 0.487 295.655182 0.224 310.05368 12.615 338.084717 28.436001 338.180634 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010141439 PEPMASS=338.085 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=MCE-DRUG NAME=Ezutromid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141439 SCANS=11715 44.049473 0.39 56.049553 0.351 61.01049 1.091 70.064873 8.25 79.02108 0.51 84.080605 1.347 86.0961 1.937 92.025429 1.531 103.054039 0.547 110.071098 2.446 120.080505 2.122 137.95433 0.958 155.049255 1.528 155.965012 0.407 166.085678 0.512 173.5186 0.411 173.523132 0.399 173.52916 0.315 181.944107 0.625 199.954636 0.483 216.080826 1.25 217.088837 1.729 225.802948 0.461 227.073288 0.393 235.133987 0.529 238.140823 0.389 244.076172 1.361 245.025375 0.533 245.083832 100.0 245.129333 0.563 245.142838 0.641 246.091797 1.977 252.139191 0.556 260.070465 0.565 261.079254 0.817 263.138855 0.62 277.074036 17.945 281.659454 0.429 293.050812 0.842 295.655182 0.388 310.05423 15.252 338.084717 49.228001 338.180634 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010141440 PEPMASS=338.085 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=MCE-DRUG NAME=Ezutromid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141440 SCANS=11716 44.049473 0.39 61.010475 1.091 70.064934 8.25 79.02108 0.51 84.080574 1.347 86.096199 1.123 92.025429 1.531 103.054039 0.547 110.071045 2.446 120.080643 1.565 137.954086 0.642 155.049255 1.528 173.523132 0.399 216.080826 1.25 217.088837 1.729 227.073288 0.393 244.076172 1.361 245.02507 0.533 245.083664 100.0 245.129333 0.563 245.142838 0.641 246.091675 1.977 260.070465 0.565 261.079346 0.618 277.073792 17.945 293.050232 0.755 310.053741 1.425 338.08493 0.34 END IONS BEGIN IONS TITLE=CCMSLIB00010141441 PEPMASS=338.085 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=MCE-DRUG NAME=Ezutromid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141441 SCANS=11717 70.064697 10.625 86.09597 3.935 120.080307 4.31 166.085678 1.04 173.52916 0.64 181.944107 1.27 199.954636 0.981 225.802948 0.936 235.133987 1.075 238.140823 0.79 245.084991 1.622 252.139191 1.13 263.138855 1.26 281.659454 0.872 295.655182 0.788 310.053009 2.429 338.084534 100.0 338.180634 0.67 END IONS BEGIN IONS TITLE=CCMSLIB00010141442 PEPMASS=338.085 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=MCE-DRUG NAME=Ezutromid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141442 SCANS=11718 56.049553 0.491 61.010513 1.237 70.064941 9.975 84.080643 1.271 86.096184 2.37 110.071167 2.449 120.080643 2.131 137.954483 1.338 155.965012 0.569 173.5186 0.574 245.025711 0.69 245.084061 100.0 246.091919 2.538 261.079193 1.142 277.074341 18.500999 293.051331 1.177 310.054382 21.309 338.085693 11.85 END IONS BEGIN IONS TITLE=CCMSLIB00010141443 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141443 SCANS=11719 43.342278 0.829 43.344566 0.641 51.676437 1.056 51.679493 0.939 53.899242 1.358 53.902489 1.143 70.065109 15.757 84.08078 1.525 86.096367 0.706 109.044899 0.893 112.086617 0.741 115.086311 1.022 127.035461 3.967 139.035492 11.901 140.049881 1.264 141.014709 1.945 141.057373 3.277 147.035599 2.558 149.698303 0.335 149.702957 0.409 149.705811 0.328 149.708298 0.458 149.710663 0.855 149.714478 2.444 149.717285 2.471 149.720383 0.993 149.722839 0.633 149.725311 0.568 149.72905 0.321 149.732315 0.286 154.046356 5.741 154.062454 0.618 155.030319 0.677 158.060043 1.39 159.067749 1.588 167.073059 1.36 168.045044 1.287 169.05246 10.816 170.059921 0.733 173.523941 1.302 173.52623 0.99 173.527451 1.319 173.530746 0.999 174.071503 0.782 182.060455 0.747 184.055939 3.288 187.062775 1.258 195.06813 1.742 197.052261 3.605 201.059219 0.785 202.066559 19.316999 212.050842 0.648 220.05719 0.74 244.058426 1.94 252.06337 12.504 263.139893 2.742 266.0784 0.648 270.074036 10.362 278.078522 1.848 279.085236 27.466999 284.069946 2.147 285.07785 19.552 286.090759 3.058 287.098969 2.021 298.069641 4.232 299.092224 1.398 302.06015 0.962 305.089233 2.857 306.096802 100.0 307.080688 29.013 308.086823 1.079 310.084167 3.903 313.070557 0.812 314.0849 1.4 324.087158 1.961 326.102844 1.941 327.086334 0.95 329.083374 4.773 332.075104 1.229 334.091431 45.112 335.097839 1.005 336.083405 1.937 337.071808 1.054 338.078888 5.478 352.081268 2.544 354.098175 1.622 357.077118 1.594 390.091644 35.077999 397.095428 0.787 410.095734 0.921 417.102325 27.646 419.094269 0.955 421.090576 1.976 437.109711 18.907 440.08963 3.45 445.100464 0.636 457.115417 2.39 458.100433 2.142 460.108948 5.732 463.089264 2.519 465.104614 51.507999 480.115082 7.088 485.040863 0.938 485.110565 64.294998 500.121826 1.175 528.126953 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010141444 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141444 SCANS=11720 43.342278 0.829 43.344566 0.641 51.676437 1.056 51.679493 0.939 53.899242 1.358 53.902489 1.143 70.065109 15.757 84.08078 1.525 86.096367 0.706 109.044899 0.893 112.086617 0.741 115.086311 1.022 127.035461 3.967 139.035507 11.901 140.049881 1.264 141.014709 1.945 141.057449 3.277 147.035599 2.558 149.715424 0.813 149.717606 0.688 154.046356 5.741 154.062454 0.618 155.030319 0.677 158.060043 1.39 167.073059 1.36 168.045044 1.287 169.05249 10.816 170.059921 0.733 173.52832 1.319 173.530746 0.999 174.071503 0.782 182.060455 0.747 184.055984 3.288 195.068207 1.742 197.052261 3.605 201.059219 0.785 202.066589 19.316999 212.050842 0.648 220.05719 0.74 244.058426 1.94 252.063385 12.504 263.139893 2.742 266.0784 0.648 270.074127 10.362 278.078522 1.848 279.085205 27.466999 284.069946 2.147 285.077911 19.552 286.090881 3.058 287.099121 2.021 298.069641 4.232 299.092224 1.398 302.06015 0.962 305.089355 2.857 306.096863 100.0 307.080719 29.013 308.086823 1.079 310.084167 3.903 313.070557 0.812 314.0849 1.4 324.087158 1.961 326.102844 1.941 327.086334 0.95 329.083374 4.773 332.075104 1.229 334.091431 45.112 335.097839 1.005 336.083405 1.937 337.071808 1.054 338.078888 5.478 352.081268 2.544 354.098175 1.622 357.077118 1.594 390.091675 35.077999 397.095428 0.787 410.095734 0.921 417.102417 27.646 419.094452 0.955 421.090576 1.976 437.109772 18.907 440.08963 3.45 445.100464 0.636 457.115417 2.39 458.100433 2.142 460.108948 5.732 463.089264 2.519 465.104614 51.507999 480.115265 7.088 485.040863 0.938 485.110565 64.294998 500.121826 1.175 528.126953 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010141445 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141445 SCANS=11721 43.342278 0.829 43.344566 0.641 70.065132 15.757 84.08078 1.525 86.096367 0.706 109.044899 0.893 112.086617 0.741 115.086311 1.022 127.035461 3.967 139.035507 11.901 140.049881 1.264 141.014709 1.945 141.057449 3.277 147.035599 2.558 149.717606 0.688 154.046356 5.741 154.062454 0.618 155.030319 0.677 158.060043 1.39 167.073059 1.36 168.045044 1.287 169.05249 10.816 170.059921 0.733 173.530746 0.999 174.071503 0.782 182.060455 0.747 184.055984 3.288 195.068207 1.742 197.0522 1.355 201.059219 0.785 202.066589 19.316999 212.050842 0.648 220.05719 0.74 244.058426 1.94 252.063385 12.504 266.0784 0.648 270.074005 10.362 278.078522 1.848 279.085205 27.466999 284.069946 2.147 285.077881 19.552 286.090881 3.058 287.099121 2.021 299.092224 1.398 302.06015 0.962 305.089355 2.857 306.096863 100.0 307.080719 29.013 308.086823 1.079 310.084167 3.903 313.070557 0.812 314.0849 1.4 324.087158 1.961 326.102844 1.941 327.086334 0.95 329.083374 4.773 332.075104 1.229 334.091431 45.112 335.097839 1.005 336.083405 1.937 337.071808 1.054 338.078888 5.478 352.081268 2.544 354.098175 1.622 357.077118 1.594 390.091675 35.077999 397.095428 0.787 410.095734 0.921 417.102173 27.646 419.09314 0.74 421.090576 1.976 437.108795 2.761 440.087494 1.198 445.100464 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141446 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141446 SCANS=11722 51.676544 1.025 53.899231 2.113 53.902569 1.778 173.528473 2.006 173.530746 1.461 197.052063 3.053 263.140045 2.128 298.069794 2.194 417.106018 1.012 437.109833 17.143 440.089752 4.106 457.115753 2.721 458.101257 3.332 460.109009 8.915 463.0896 2.308 465.104645 42.570999 480.115173 11.024 485.040863 1.459 485.110596 100.0 500.121826 1.827 528.126953 4.126 END IONS BEGIN IONS TITLE=CCMSLIB00010141447 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141447 SCANS=11723 51.676373 2.05 51.679493 1.823 53.899261 1.424 53.902348 1.267 70.064911 4.102 149.715424 1.579 173.528168 2.561 197.052383 7.0 263.139801 5.323 270.074554 5.389 285.078461 1.637 298.069611 8.217 417.103638 6.831 419.09549 1.854 437.109894 36.707001 440.090302 6.698 457.115173 4.64 458.099396 3.226 460.108887 10.467 463.089081 4.891 465.104584 100.0 480.115417 6.295 485.110535 60.495998 END IONS BEGIN IONS TITLE=CCMSLIB00010141448 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141448 SCANS=11724 43.342278 0.829 43.344566 0.641 70.065132 15.757 84.08078 1.525 86.096367 0.706 109.044899 0.893 112.086617 0.741 115.086311 1.022 127.035461 3.967 139.035507 11.901 140.049881 1.264 141.014709 1.945 141.057449 3.277 147.035599 2.558 154.046356 5.741 154.062454 0.618 155.030319 0.677 158.060043 1.39 167.073059 1.36 168.045044 1.287 169.05249 10.816 170.059921 0.733 173.530746 0.999 174.071503 0.782 182.060455 0.747 184.055984 3.288 195.068207 1.742 197.0522 1.355 201.059219 0.785 202.066589 19.316999 212.050842 0.648 220.05719 0.74 244.058426 1.94 252.063385 12.504 266.0784 0.648 270.074005 10.362 278.078522 1.848 279.085205 27.466999 284.069946 2.147 285.077881 19.552 286.090881 3.058 287.099121 2.021 299.092224 1.398 302.06015 0.962 305.089355 2.857 306.096863 100.0 307.080719 29.013 308.086823 1.079 310.084167 3.903 313.070557 0.812 314.0849 1.4 324.087158 1.961 326.102844 1.941 327.086334 0.95 329.083374 4.773 332.075104 1.229 334.091431 45.112 335.097839 1.005 336.083405 1.937 337.071808 1.054 338.078888 5.478 352.081268 2.544 354.098175 1.622 357.077118 1.594 390.091675 35.077999 397.095428 0.787 410.095734 0.921 417.102173 27.646 419.09314 0.74 421.090576 1.976 437.108795 2.761 440.087494 1.198 445.100464 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141449 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141449 SCANS=11725 51.676544 1.025 53.899231 2.113 53.902569 1.778 173.528473 2.006 197.052063 3.053 263.140045 2.128 298.069794 2.194 417.106018 1.012 437.109833 17.143 440.089752 4.106 457.115753 2.721 458.101257 3.332 460.109009 8.915 463.0896 2.308 465.104645 42.570999 480.115173 11.024 485.040863 1.459 485.110596 100.0 500.121826 1.827 528.126953 4.126 END IONS BEGIN IONS TITLE=CCMSLIB00010141450 PEPMASS=528.127 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=MCE-DRUG NAME=Oteseconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 INCHIAUX=IDUYJRXRDSPPRC-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141450 SCANS=11726 51.676373 2.05 51.679493 1.823 53.899261 1.424 53.902348 1.267 70.064911 4.102 149.715424 1.579 173.528748 2.561 197.052383 7.0 263.139801 5.323 270.074554 5.389 285.078461 1.637 298.069611 8.217 417.103638 6.831 419.09549 1.854 437.109894 36.707001 440.090302 6.698 457.115173 4.64 458.099396 3.226 460.108887 10.467 463.089081 4.891 465.104584 100.0 480.115417 6.295 485.110535 60.495998 END IONS BEGIN IONS TITLE=CCMSLIB00010141451 PEPMASS=338.175 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=MCE-DRUG NAME=110683-10-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ INCHIAUX=GAMRBCZMOOMBSQ-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141451 SCANS=11727 40.125755 0.037 41.038647 17.326 42.033905 0.135 43.017891 0.109 43.054298 21.656 43.056374 0.175 50.01516 0.76 50.280056 0.17 50.282726 0.241 51.022972 16.041 52.030781 0.105 53.002102 0.497 53.013485 0.192 53.038624 1.433 53.997528 0.066 54.009907 0.16 55.017799 0.32 55.054237 2.536 57.033504 0.41 57.069893 1.523 58.932655 0.123 59.940456 0.072 61.007347 0.034 61.010597 0.103 62.015118 0.112 63.022942 1.131 63.997746 0.073 65.038559 5.015 66.033783 0.074 67.054192 0.275 69.069862 0.446 71.04921 0.221 71.085556 7.609 71.08786 0.059 73.064857 0.081 74.015076 0.762 75.022919 0.322 76.030731 0.756 77.038559 19.99 77.041077 0.193 78.046364 0.992 79.021126 0.86 79.054245 0.277 81.033516 0.08 81.069962 0.101 85.064873 0.522 86.015068 0.112 87.022934 0.218 89.038589 1.091 90.046448 0.15 91.054237 11.999 91.056801 0.136 92.049416 3.439 93.069939 0.062 95.045639 0.034 95.049141 18.181 95.052048 0.259 95.08564 0.075 98.015076 0.685 99.022911 0.228 100.030716 0.227 101.038574 0.052 102.04641 1.874 103.050438 0.17 103.05423 37.591999 103.05703 0.416 103.059654 0.129 103.061859 0.07 104.062035 0.042 105.033699 0.036 105.044739 3.026 105.069847 0.545 105.928101 0.085 109.007233 0.045 110.015099 0.143 110.05999 0.098 111.022919 0.169 113.038506 0.051 114.046402 0.105 115.049515 0.155 115.054276 38.669998 115.059059 0.349 115.063194 0.061 116.062088 13.814 116.066917 0.123 117.063675 0.032 117.069923 13.919 117.072067 0.104 117.074814 0.107 118.065117 0.084 119.049141 0.059 119.085709 0.06 119.999474 0.04 120.044319 6.462 121.007233 0.094 122.015083 0.316 123.022896 0.173 123.080498 0.058 123.938637 0.044 124.030724 0.147 125.038567 0.166 126.046379 1.096 127.054214 0.465 128.062042 4.408 129.044678 0.038 129.067184 0.035 129.069962 5.353 130.041626 0.061 130.07782 0.222 131.037491 0.085 131.040527 0.2 131.043289 0.285 131.045853 0.057 131.049164 95.532997 131.051559 1.012 131.05394 0.828 131.057709 0.399 131.062424 0.057 131.06694 0.254 131.069885 0.036 131.07225 0.196 131.085449 2.772 131.08783 0.038 132.052567 0.036 133.064804 0.235 133.101257 0.051 137.012054 0.076 137.954361 1.031 139.054306 0.105 141.069992 7.178 142.077805 0.321 143.049194 0.161 143.085693 0.487 144.057083 2.535 144.093506 0.058 145.064957 3.477 145.101349 1.769 146.07283 0.05 149.715012 0.174 149.717529 0.103 149.719879 0.087 150.046448 0.054 151.05426 0.043 152.062073 0.569 152.951431 0.036 153.069901 4.189 154.077774 1.345 155.06044 0.107 155.085648 7.877 155.093079 0.055 155.964966 0.18 157.101334 1.239 158.072784 0.066 159.080643 0.643 159.117218 0.075 163.054276 0.076 164.062103 0.054 164.070374 0.098 165.070007 0.28 166.077896 0.103 167.085663 0.985 168.089218 0.036 168.093536 2.309 171.117203 0.134 173.096359 0.035 173.132812 4.791 173.5177 0.086 173.521698 0.058 173.524124 0.1 173.526611 0.041 181.101364 0.105 181.94429 0.617 183.107422 0.058 183.117065 10.075 183.12645 0.074 199.955048 0.273 201.058136 0.095 201.070709 0.205 201.083511 0.703 201.092255 0.479 201.104065 0.039 201.110336 0.099 201.113571 0.121 201.116669 0.329 201.118881 0.192 201.127655 100.0 201.136627 0.251 201.138748 0.322 201.142029 0.099 201.14856 0.075 201.162674 0.611 201.171661 0.76 201.184494 0.268 201.196045 0.109 201.209839 0.107 215.968552 0.072 259.959106 0.281 299.545105 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010141452 PEPMASS=338.175 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=MCE-DRUG NAME=110683-10-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ INCHIAUX=GAMRBCZMOOMBSQ-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141452 SCANS=11728 41.03849 4.155 41.040619 0.153 42.033882 0.066 43.017746 0.069 43.054131 4.208 43.056355 0.175 50.280056 0.17 50.282997 0.241 53.002033 0.497 53.038456 0.067 54.009907 0.16 55.017681 0.32 55.054073 0.969 57.03331 0.143 57.069714 0.408 61.010548 0.097 65.038498 0.102 67.054008 0.132 69.069672 0.174 71.085289 0.753 77.038528 0.091 79.020996 0.376 91.054016 1.254 92.049255 0.558 95.048958 0.304 103.054062 6.331 103.061371 0.109 105.069511 0.18 115.054237 2.051 116.06192 1.019 117.06974 5.232 120.044258 2.033 128.062073 0.173 129.069794 1.373 131.049088 28.989 131.058365 0.399 131.066986 0.254 131.07225 0.196 131.08551 1.156 133.064407 0.064 137.012054 0.076 137.954269 0.278 141.06987 1.543 142.077744 0.226 143.049011 0.073 143.085785 0.142 144.057007 0.513 145.06488 0.765 145.101288 0.265 149.719879 0.087 153.070007 0.297 154.077896 0.575 155.085648 1.633 155.965134 0.083 157.100769 0.084 159.0802 0.105 164.070374 0.098 168.093674 0.555 173.132812 2.674 173.5177 0.086 173.523071 0.094 173.526031 0.084 181.94426 0.187 183.116974 0.466 199.955444 0.184 201.058136 0.095 201.070709 0.205 201.083511 0.703 201.092255 0.479 201.127594 100.0 201.162674 0.611 201.171661 0.76 201.184494 0.268 201.196045 0.109 201.209839 0.107 259.959106 0.281 299.545105 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010141453 PEPMASS=338.175 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=MCE-DRUG NAME=110683-10-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ INCHIAUX=GAMRBCZMOOMBSQ-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141453 SCANS=11729 50.280151 0.143 50.28302 0.211 71.085304 0.413 79.020866 0.146 117.06971 0.537 120.044243 2.459 129.069794 0.415 131.049011 6.767 131.085526 0.178 141.069748 0.553 145.064697 0.279 145.101456 0.133 149.719879 0.166 155.085663 0.674 157.100769 0.159 173.5177 0.164 183.116898 0.884 199.955551 0.349 201.070953 0.211 201.083618 0.682 201.092377 0.5 201.127625 100.0 201.162857 0.536 201.171738 0.758 201.184525 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010141454 PEPMASS=338.175 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=MCE-DRUG NAME=110683-10-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ INCHIAUX=GAMRBCZMOOMBSQ-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141454 SCANS=11730 41.03849 14.334 41.040619 0.526 41.041538 0.41 42.033882 0.228 43.017746 0.239 43.054131 14.516 43.056355 0.605 43.057293 0.402 53.002033 1.714 53.038456 0.231 54.009907 0.552 55.017681 1.104 55.054073 3.343 57.03331 0.492 57.069714 1.408 61.010548 0.335 65.038498 0.351 67.054008 0.456 69.069672 0.601 71.085289 2.598 77.038528 0.316 79.021004 1.296 91.054016 4.324 92.049255 1.924 95.048958 1.047 103.054062 21.84 103.061371 0.376 105.069511 0.621 115.054115 7.074 116.06192 3.515 117.069748 18.049 120.044327 4.421 128.062073 0.598 129.069809 4.736 131.049103 100.0 131.058365 1.376 131.066986 0.876 131.07225 0.676 131.085526 3.989 133.064407 0.222 137.012054 0.261 137.954269 0.958 141.069916 5.322 142.077744 0.778 143.049011 0.252 143.085785 0.488 144.057007 1.768 145.064896 2.639 145.101242 0.915 153.070007 1.023 154.077896 1.985 155.085632 5.633 155.965134 0.287 159.0802 0.364 168.093674 1.913 173.132812 9.223 173.523071 0.323 183.117126 0.781 201.12793 2.594 END IONS BEGIN IONS TITLE=CCMSLIB00010141455 PEPMASS=338.175 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=MCE-DRUG NAME=110683-10-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ INCHIAUX=GAMRBCZMOOMBSQ-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141455 SCANS=11731 50.280014 0.17 50.28299 0.241 71.085289 0.15 79.021019 0.258 115.056099 0.135 117.069588 0.194 120.04422 2.033 129.069733 0.188 131.049057 2.25 131.08519 0.065 141.069656 0.226 145.064987 0.095 155.085678 0.256 164.070374 0.098 173.526031 0.084 181.94426 0.187 183.116989 0.311 199.955292 0.122 201.058136 0.095 201.070572 0.205 201.08345 0.703 201.092178 0.479 201.127579 100.0 201.162598 0.611 201.171631 0.76 201.184479 0.268 201.196045 0.109 201.209839 0.107 259.959106 0.281 299.545105 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010141456 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141456 SCANS=11732 46.354816 0.617 55.054226 0.743 65.038574 0.419 91.05423 1.415 117.057289 0.69 118.065063 1.502 119.049179 0.618 121.039642 0.499 128.049545 0.512 129.044846 0.421 132.031952 0.396 143.060455 0.405 149.702499 0.42 149.709106 0.786 149.71344 0.635 149.715988 2.786 149.722855 0.878 149.725555 0.364 149.730255 0.55 150.054993 1.975 151.050293 0.494 152.049576 0.697 153.057343 0.773 160.026764 3.041 164.049606 0.867 165.057297 0.411 166.065231 0.786 170.060135 1.906 173.520798 0.977 173.523666 1.294 173.526428 0.745 173.530991 0.791 175.050293 2.891 176.049713 0.829 177.057449 0.39 178.065216 0.648 179.060425 0.946 191.060471 0.676 192.068283 2.379 193.076157 6.061 194.060165 2.296 194.083969 0.574 203.060486 2.887 204.055939 0.5 204.06839 0.433 205.076218 2.176 206.060135 0.334 206.071518 0.579 213.044907 0.897 217.063965 0.772 218.071594 1.215 219.079361 2.137 220.087143 13.963 221.071198 4.285 221.094971 0.696 222.079041 0.668 230.071548 11.71 231.055511 0.654 231.079315 4.114 232.087265 1.586 241.039948 0.346 246.066406 4.802 247.074219 3.893 248.082001 23.429001 249.065964 0.681 249.089874 3.178 258.066376 1.388 259.074188 1.561 260.082031 3.806 262.097748 1.883 264.113586 2.552 275.069366 3.531 276.077087 45.292999 277.061218 1.379 277.084961 13.945 278.093079 0.394 290.092987 5.173 291.100525 3.008 292.088684 0.597 292.108429 100.0 292.127319 0.565 292.146271 0.696 417.192352 38.521999 435.203766 11.834 END IONS BEGIN IONS TITLE=CCMSLIB00010141457 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141457 SCANS=11733 55.054226 2.38 118.064934 3.082 150.054932 3.518 173.520035 3.132 173.523987 3.875 173.530991 2.535 175.050049 4.87 220.087387 4.618 232.088135 1.895 248.082062 12.245 249.08992 4.914 259.073914 1.945 260.082214 4.883 262.097748 6.034 264.115387 1.66 276.077209 100.0 277.085236 20.413 290.09317 16.577999 291.100769 3.427 292.108734 65.228996 292.146271 2.231 417.193176 41.602001 435.203766 37.925999 END IONS BEGIN IONS TITLE=CCMSLIB00010141458 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141458 SCANS=11734 55.054226 2.38 118.064934 3.082 150.054932 3.518 173.519485 3.132 173.530991 2.535 175.050049 4.87 220.087387 4.618 232.088135 1.895 248.082062 12.245 249.08992 4.914 259.073914 1.945 260.082214 4.883 262.097748 6.034 264.115387 1.66 276.077209 100.0 277.085022 20.413 290.09317 16.577999 292.108795 50.391998 292.146271 2.231 END IONS BEGIN IONS TITLE=CCMSLIB00010141459 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141459 SCANS=11735 173.523926 5.94 277.087006 3.503 291.100769 5.253 292.108765 100.0 417.193268 63.777 435.203552 11.598 END IONS BEGIN IONS TITLE=CCMSLIB00010141460 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141460 SCANS=11736 173.520599 7.961 173.524048 9.761 292.108002 17.447001 417.193024 54.915001 435.203796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141461 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141461 SCANS=11737 55.054226 2.38 118.065437 2.605 150.054932 3.518 173.519485 3.132 175.050308 4.87 220.087036 4.618 232.088135 1.895 248.082214 12.245 249.090118 4.914 259.073914 1.945 260.082489 4.883 262.097992 6.034 264.115387 1.66 276.077332 100.0 277.085297 20.413 290.093292 16.577999 292.108887 50.391998 292.146271 2.231 END IONS BEGIN IONS TITLE=CCMSLIB00010141462 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141462 SCANS=11738 173.523926 5.94 277.087006 3.503 291.100769 5.253 292.108856 100.0 417.193512 63.777 435.203766 11.598 END IONS BEGIN IONS TITLE=CCMSLIB00010141463 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CUDC-101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141463 SCANS=11739 173.520599 7.961 292.107849 17.447001 417.19281 54.915001 435.203522 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141464 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141464 SCANS=11740 40.018112 6.072 42.03373 5.893 43.017761 0.156 43.028976 1.01 44.012993 0.664 45.987003 0.13 46.994816 0.484 51.022766 0.249 52.018005 11.313 52.020901 0.267 53.002129 0.082 53.038403 0.467 55.017601 0.11 55.054043 0.177 61.010422 0.084 62.018196 1.216 65.03833 0.157 67.028786 8.217 67.033195 0.129 67.03524 0.164 68.012794 6.633 68.017204 0.13 68.019295 0.134 69.00808 0.31 69.033096 0.068 69.044434 10.066 69.048843 0.246 69.051102 0.194 69.053177 0.11 71.012634 0.077 71.023727 0.694 81.033195 0.521 83.048813 0.051 83.940689 0.067 85.039299 0.083 94.039696 6.051 94.046158 0.098 94.053673 0.067 95.0159 0.137 95.023682 37.414001 95.030739 0.528 95.034592 0.552 95.037743 0.382 95.041977 0.145 95.04615 0.076 109.028137 0.395 111.043686 0.068 112.031845 0.416 112.050278 100.0 112.058548 1.796 112.064392 1.181 112.068367 0.935 112.073792 0.377 112.07888 0.232 112.083794 0.096 112.089745 0.088 149.708328 0.056 149.714966 0.109 149.718872 0.095 149.721542 0.058 173.520676 0.049 173.522781 0.053 173.528946 0.051 179.965759 0.092 189.949936 0.244 207.960587 0.406 267.96463 0.066 268.093201 0.506 END IONS BEGIN IONS TITLE=CCMSLIB00010141465 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141465 SCANS=11741 40.018208 0.128 42.033733 0.419 43.017761 0.326 46.994873 0.27 51.022774 0.522 52.018044 0.453 53.002129 0.171 53.03841 0.98 55.017601 0.231 55.054043 0.372 61.010437 0.177 62.018238 1.091 65.03833 0.33 67.028847 0.438 68.01281 0.368 69.033096 0.144 69.044441 3.174 69.048927 0.103 71.012634 0.162 71.023735 0.118 81.033218 1.094 83.048813 0.107 94.039749 1.206 95.023712 8.164 109.028152 0.828 111.043686 0.143 112.031822 0.341 112.050293 100.0 112.058563 1.958 112.064415 1.263 112.068375 0.947 112.073914 0.421 112.078796 0.181 112.084038 0.105 173.528946 0.107 179.965698 0.192 189.950119 0.428 207.960754 0.852 267.96463 0.139 268.093201 1.061 END IONS BEGIN IONS TITLE=CCMSLIB00010141466 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141466 SCANS=11742 40.018208 0.174 42.033733 0.569 43.017761 0.443 46.994873 0.366 51.022774 0.708 52.018044 0.615 53.002129 0.233 53.03841 1.331 55.017601 0.314 55.054043 0.505 61.010437 0.24 62.018234 1.482 65.03833 0.449 67.028847 0.595 68.01281 0.5 69.033096 0.195 69.044441 4.311 69.048927 0.14 71.012634 0.219 71.023735 0.16 81.033203 1.486 94.039749 1.638 95.023705 11.088 109.028191 1.124 112.050285 100.0 112.058563 1.786 112.064369 1.132 112.068443 0.942 112.073868 0.38 112.078896 0.193 173.528946 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010141467 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141467 SCANS=11743 62.018181 0.234 109.027985 0.259 112.05027 100.0 112.058678 1.992 112.064308 1.108 112.068352 0.964 112.07386 0.365 112.078712 0.184 179.965546 0.131 189.950119 0.436 207.960678 0.82 267.96463 0.142 268.09317 1.079 END IONS BEGIN IONS TITLE=CCMSLIB00010141468 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141468 SCANS=11744 62.018272 0.495 81.033379 0.106 83.048813 0.107 95.023903 0.211 109.028175 0.527 111.043686 0.143 112.031822 0.341 112.050323 100.0 112.058441 1.793 112.064545 1.263 112.068352 0.925 112.07399 0.421 112.084038 0.105 179.965805 0.192 189.950134 0.144 207.960815 0.852 268.093475 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010141469 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141469 SCANS=11745 41.038559 2.52 51.022797 1.13 52.017998 0.241 53.002087 0.34 54.033726 0.843 55.054142 0.414 56.049423 0.414 57.069763 2.848 60.036018 0.218 63.022652 1.094 65.038284 0.368 75.022614 0.342 76.030418 0.401 77.038277 1.005 78.03363 1.031 78.046074 1.597 80.049286 0.459 87.022652 0.596 89.038223 1.072 91.054031 1.777 95.04882 0.729 102.046196 3.11 103.054001 1.02 108.044289 1.897 113.038307 0.9 114.046143 0.23 115.054115 3.905 116.049347 0.778 116.061974 0.501 117.05732 0.636 124.039124 0.414 126.04615 0.521 127.054047 1.516 128.050308 0.539 128.06189 14.554 129.058945 0.215 129.069733 9.332 130.065048 1.946 131.049103 0.911 137.038666 0.259 139.054214 16.683001 140.049484 2.255 141.057251 0.533 141.069794 6.074 145.064743 3.036 149.706772 0.221 149.709427 0.358 149.712311 0.488 149.715668 0.543 149.719711 0.547 149.721985 0.201 150.046051 0.274 151.054138 0.194 152.034241 1.86 152.061966 0.863 153.069717 2.39 154.06514 7.227 155.048965 0.742 155.060226 1.673 155.072968 1.38 156.0522 0.232 156.056931 1.177 156.080719 49.653999 156.093216 0.208 156.110168 0.22 157.064728 0.272 157.088425 0.285 164.033813 0.255 164.107559 0.285 165.070312 0.306 166.041199 0.286 166.065277 5.615 166.081284 0.206 167.049362 0.29 167.073013 1.856 168.057098 5.784 168.081009 0.896 169.064804 2.81 169.088715 0.388 170.096497 3.196 171.080582 0.622 173.516998 0.22 173.520126 0.264 173.523376 0.31 173.526428 0.292 173.529938 0.215 179.072983 0.273 180.080902 0.573 181.065048 1.312 182.060226 2.086 182.096436 0.255 183.068039 20.219 183.08223 0.321 184.005447 0.253 184.037216 0.646 184.046021 0.416 184.075851 100.0 184.106293 0.82 184.114014 0.786 184.125107 0.24 185.059921 0.372 185.08345 0.534 186.091583 0.399 194.059998 1.046 194.071701 0.221 195.067749 2.402 196.075684 14.115 197.060074 0.257 197.083481 0.936 198.09137 3.883 200.070038 0.579 208.076172 1.136 208.097 0.316 209.083679 0.773 210.055084 0.568 210.091431 0.399 211.098755 0.338 212.070099 0.352 212.10611 0.376 212.143616 27.957001 222.055008 0.253 224.07132 0.249 225.054901 0.379 227.05722 0.857 238.122742 2.922 239.130692 1.663 240.065643 5.268 240.138321 97.338997 240.182632 0.566 240.195419 0.633 240.228821 0.178 242.081512 3.32 248.03772 0.641 256.133392 0.625 266.117706 2.978 283.120575 1.283 284.128448 16.091 292.027588 2.462 348.089539 0.924 365.115723 3.83 END IONS BEGIN IONS TITLE=CCMSLIB00010141470 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141470 SCANS=11746 41.038612 0.854 53.002087 0.72 55.05415 0.876 56.049423 0.877 57.069843 4.716 80.049286 0.972 91.054199 1.222 108.044289 4.016 115.054207 1.046 124.039124 0.875 128.061844 1.89 129.069717 7.417 139.054077 2.131 141.069763 8.507 149.711121 0.893 152.034241 3.938 152.061279 0.835 153.069641 5.059 154.065247 0.961 155.048889 1.033 155.072968 0.894 156.080597 61.333 164.033813 0.54 164.107559 0.604 166.065125 4.995 167.072632 1.484 168.05687 3.013 168.080826 1.364 169.064835 5.295 170.096558 3.394 171.080627 1.215 173.517105 0.462 173.521301 0.563 173.5242 0.615 180.080872 1.138 181.065079 1.782 182.059937 3.067 183.067963 23.466 184.075851 63.034 184.114197 0.523 185.082809 0.477 186.091873 0.845 195.067749 5.084 196.075623 29.874001 197.060074 0.544 197.08342 1.375 198.091507 4.974 200.070038 1.226 208.075745 1.032 208.097 0.668 209.083572 1.637 210.055084 1.202 210.091309 0.795 212.143631 14.114 225.054749 0.803 227.05722 1.813 238.122925 4.276 239.130676 3.519 240.065414 7.739 240.138351 100.0 240.182495 0.58 240.193954 0.488 242.081482 6.784 248.03772 1.357 256.133392 1.322 266.117615 6.303 283.120636 2.715 284.128326 34.056 292.027588 5.212 348.089539 1.955 365.115723 8.107 END IONS BEGIN IONS TITLE=CCMSLIB00010141471 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141471 SCANS=11747 41.038612 1.393 53.002087 1.173 55.05415 1.428 56.049423 1.43 57.069832 7.5 80.049286 1.585 91.054199 1.993 108.044228 4.299 115.054207 1.705 124.039124 1.427 128.061844 3.082 129.069717 12.093 139.054077 3.474 141.069733 13.87 152.034103 2.455 152.061279 1.361 153.069641 8.248 154.065247 1.567 155.048889 1.684 155.072968 1.458 156.080566 100.0 164.033813 0.88 166.065125 8.143 167.072632 2.419 168.05687 4.912 168.080826 2.224 169.064743 8.633 170.096542 5.534 171.080551 1.981 180.080872 1.855 181.064865 2.905 182.059937 5.0 183.067871 38.261002 184.075714 40.935001 185.082809 0.777 195.067749 8.29 196.075562 48.708 197.060074 0.887 197.083221 2.241 198.091293 2.538 200.070038 2.0 208.075745 1.682 209.083572 2.669 210.055023 1.96 210.091309 1.296 212.143448 5.141 225.054749 1.309 227.057297 2.956 238.122726 1.303 240.065399 12.619 240.138123 1.269 242.080994 2.877 END IONS BEGIN IONS TITLE=CCMSLIB00010141472 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141472 SCANS=11748 57.069859 6.848 108.044334 5.831 141.070114 1.25 152.034317 5.717 156.080963 8.398 164.107346 0.877 169.065109 4.729 170.096588 2.083 171.08078 0.767 173.521301 0.817 181.065323 2.195 183.068207 13.42 184.076004 91.524002 184.114197 0.76 186.091873 1.227 196.075882 11.349 197.083679 1.575 198.091583 7.222 208.096909 0.903 210.055176 0.972 212.143784 20.493999 238.123108 6.208 239.131027 5.11 240.065491 3.619 240.138611 100.0 242.081665 9.85 248.037872 1.971 256.133392 1.92 266.118042 9.152 283.120972 3.942 284.128845 14.108 292.027863 4.763 END IONS BEGIN IONS TITLE=CCMSLIB00010141473 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141473 SCANS=11749 57.069839 1.778 108.044243 1.047 149.711121 0.893 152.034164 1.04 156.080734 0.748 164.107834 0.46 169.064316 0.662 173.517105 0.462 173.5242 0.615 183.068024 2.971 184.075668 33.389 196.075577 1.164 198.091507 1.143 208.097092 0.668 212.143234 4.046 227.056946 0.486 238.122467 1.378 239.130188 2.604 240.138168 100.0 240.182495 0.58 240.193954 0.488 242.081345 1.99 248.037506 1.023 266.117126 5.234 283.1203 2.521 284.128174 34.056 292.027435 5.212 348.089539 1.955 365.115723 8.107 END IONS BEGIN IONS TITLE=CCMSLIB00010141474 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141474 SCANS=11750 41.038612 1.393 53.002087 1.173 55.05415 1.428 56.049423 1.43 57.069832 7.5 80.049286 1.585 91.054199 1.993 108.044228 4.299 115.054207 1.705 124.039124 1.427 128.061844 3.082 129.069717 12.093 139.054077 3.474 141.069733 13.87 152.034103 2.455 152.061279 1.361 153.069641 8.248 154.065247 1.567 155.048889 1.684 155.072968 1.458 156.080566 100.0 164.033813 0.88 166.065125 8.143 167.072632 2.419 168.05687 4.912 168.080826 2.224 169.064743 8.633 170.096542 5.534 171.080551 1.981 180.080872 1.855 181.064865 2.905 182.059937 5.0 183.067871 38.261002 184.075714 40.935001 185.082809 0.777 195.067749 8.29 196.075562 48.708 197.060074 0.887 197.083221 2.241 198.091293 2.538 200.070038 2.0 208.075745 1.682 209.083572 2.669 210.055023 1.96 210.091309 1.296 212.143448 5.141 225.054749 1.309 227.057297 2.956 238.122726 1.303 240.065399 12.619 240.138123 1.269 242.080994 2.877 END IONS BEGIN IONS TITLE=CCMSLIB00010141475 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141475 SCANS=11751 57.069859 6.848 108.044334 5.831 141.070114 1.25 152.034317 5.717 156.080963 8.398 164.107346 0.877 169.065109 4.729 170.096588 2.083 171.08078 0.767 173.521301 0.817 181.065323 2.195 183.068222 13.42 184.076019 91.524002 184.114197 0.76 186.091873 1.227 196.075958 11.349 197.083679 1.575 198.091583 7.222 208.096909 0.903 210.055176 0.972 212.143768 20.493999 238.123108 6.208 239.131027 5.11 240.065491 3.619 240.138626 100.0 242.081619 9.85 248.037872 1.971 256.133392 1.92 266.118042 9.152 283.120972 3.942 284.128845 14.108 292.027863 4.763 END IONS BEGIN IONS TITLE=CCMSLIB00010141476 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141476 SCANS=11752 57.069839 1.778 108.044243 1.047 149.711121 0.893 152.034164 1.04 156.080734 0.748 164.107834 0.46 169.064316 0.662 173.517105 0.462 183.068024 2.971 184.075684 33.389 196.075577 1.164 198.091507 1.143 208.097092 0.668 212.143234 4.046 227.056946 0.486 238.122467 1.378 239.130188 2.604 240.138153 100.0 240.182495 0.58 240.193954 0.488 242.081345 1.99 248.037506 1.023 266.117126 5.234 283.1203 2.521 284.128143 34.056 292.027435 5.212 348.089539 1.955 365.115601 8.107 END IONS BEGIN IONS TITLE=CCMSLIB00010141482 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141482 SCANS=11758 41.038464 46.633999 41.040779 1.553 42.033733 1.454 43.054245 0.845 53.03841 0.803 56.012878 17.365 67.05394 2.921 69.069519 100.0 69.074097 1.974 69.076263 1.832 69.078377 1.332 70.028404 1.221 70.064774 1.593 78.033516 2.103 79.041527 1.049 84.080429 4.178 96.044052 3.131 105.044334 0.952 112.075333 57.969002 112.084312 0.922 149.710403 2.712 149.715927 1.405 149.718277 3.244 149.725204 0.758 173.5177 1.114 173.521561 1.322 173.530624 1.114 253.078094 0.846 288.093872 0.82 314.108826 1.155 357.115601 1.755 359.094543 1.5 428.116852 2.592 513.204895 4.566 END IONS BEGIN IONS TITLE=CCMSLIB00010141483 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141483 SCANS=11759 41.038555 1.399 69.069557 49.895 70.064796 1.585 84.08046 5.033 105.044365 1.437 112.075356 100.0 112.083954 1.469 173.5177 1.922 173.522339 1.937 173.530396 1.921 357.115387 2.012 359.094788 2.587 428.116272 3.558 513.204895 7.876 END IONS BEGIN IONS TITLE=CCMSLIB00010141484 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141484 SCANS=11760 41.038555 2.803 69.069572 100.0 70.064857 3.176 84.080467 10.088 105.044365 2.88 112.075378 69.189003 112.084686 2.945 173.518555 3.853 357.115387 4.032 359.093811 5.186 END IONS BEGIN IONS TITLE=CCMSLIB00010141485 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141485 SCANS=11761 112.075287 48.983002 173.522339 24.589001 173.530396 24.391001 513.204895 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141486 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141486 SCANS=11762 69.069542 35.379002 70.064735 1.492 84.080452 4.211 112.075348 100.0 112.083176 1.395 173.516632 1.568 359.0961 1.9 428.116272 3.558 END IONS BEGIN IONS TITLE=CCMSLIB00010141487 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141487 SCANS=11763 69.069595 100.0 112.075363 47.884998 173.517761 27.754999 END IONS BEGIN IONS TITLE=CCMSLIB00010141489 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141489 SCANS=11765 69.06958 40.366001 112.075386 100.0 173.516968 12.221 END IONS BEGIN IONS TITLE=CCMSLIB00010141490 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141490 SCANS=11766 40.018215 4.204 41.026031 0.043 42.033863 4.943 43.017735 0.296 43.029106 0.825 44.013115 0.511 45.987175 0.056 46.994957 0.208 51.022785 0.493 52.018143 11.285 53.001995 0.136 53.038395 0.894 55.017647 0.246 55.054008 0.223 62.018337 0.667 65.038345 0.24 67.028961 8.189 67.031067 0.067 68.01297 6.919 68.015129 0.062 69.008247 0.228 69.033203 0.125 69.044594 10.603 69.046829 0.077 70.028786 0.034 71.012489 0.12 71.023857 0.626 81.03318 0.859 83.048531 0.064 83.940994 0.032 85.039604 0.052 94.039879 5.847 94.042587 0.089 95.017242 0.038 95.020271 0.05 95.023865 38.754002 95.026611 0.662 95.029755 0.082 95.034637 0.121 99.043541 0.083 109.028152 0.73 111.043701 0.116 111.96907 0.029 112.009781 0.03 112.027382 0.025 112.031807 0.339 112.035622 0.046 112.040077 0.351 112.043503 0.141 112.047928 0.376 112.050308 100.0 112.053635 1.259 112.056274 0.345 112.058464 1.455 112.061516 0.06 112.064117 0.954 112.068275 0.782 112.073784 0.383 112.078896 0.179 112.083862 0.095 112.089195 0.08 113.034454 0.149 127.038742 0.091 149.711212 0.031 149.715958 0.111 173.521988 0.036 173.523621 0.069 173.526566 0.028 179.965073 0.07 189.950027 0.163 207.960526 0.469 268.092926 0.611 END IONS BEGIN IONS TITLE=CCMSLIB00010141491 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141491 SCANS=11767 40.018208 0.185 42.033749 0.457 43.017735 0.353 46.994831 0.144 51.022755 0.587 52.01799 0.561 53.001995 0.162 53.038387 1.065 55.017647 0.294 55.054008 0.266 62.01823 0.597 65.038345 0.286 67.028778 0.502 68.012779 0.413 69.033203 0.149 69.044441 3.428 71.012489 0.143 71.023621 0.128 81.033173 1.024 83.048531 0.076 94.039711 1.224 95.023674 9.247 95.030205 0.098 95.034637 0.144 99.043541 0.099 109.028137 0.87 111.043701 0.138 112.031807 0.404 112.040077 0.419 112.050194 100.0 112.058418 1.735 112.064133 1.137 112.068275 0.932 112.073784 0.457 112.078896 0.213 112.083862 0.113 112.089195 0.095 127.038742 0.108 179.965073 0.083 189.950027 0.195 207.960587 0.559 268.092926 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010141492 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141492 SCANS=11768 40.018208 0.258 42.033749 0.636 43.017735 0.492 46.994831 0.201 51.022755 0.818 52.01799 0.781 53.001995 0.225 53.038387 1.484 55.017647 0.409 55.054008 0.37 62.01823 0.831 65.038345 0.398 67.028778 0.7 68.012779 0.575 69.033203 0.207 69.044434 4.774 71.012489 0.199 71.023621 0.179 81.033173 1.427 94.039711 1.705 95.023674 12.879 95.030205 0.137 95.034637 0.2 109.028152 1.211 112.050194 100.0 112.058357 1.521 112.064133 1.219 112.068169 0.908 112.073761 0.379 112.079002 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010141493 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141493 SCANS=11769 62.018211 0.157 95.023766 0.119 109.028183 0.229 111.043663 0.11 112.031807 0.404 112.040115 0.419 112.050209 100.0 112.058342 1.734 112.064201 1.101 112.068314 0.881 112.073845 0.457 112.078712 0.188 112.083939 0.095 112.089195 0.095 179.964783 0.08 189.950027 0.195 207.960602 0.559 268.092987 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010141494 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141494 SCANS=11770 62.018238 0.318 69.044609 0.128 83.048531 0.08 95.023743 0.258 99.043541 0.103 109.028076 0.46 111.043732 0.144 112.040031 0.365 112.050171 100.0 112.05854 1.804 112.064056 1.182 112.068314 0.969 112.073715 0.361 112.078987 0.221 112.083801 0.118 127.038742 0.112 179.965363 0.087 207.960571 0.56 268.092346 0.097 END IONS BEGIN IONS TITLE=CCMSLIB00010141495 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141495 SCANS=11771 41.038624 1.805 46.018463 0.22 51.022903 0.808 52.018181 0.196 53.002228 0.681 54.033764 0.638 55.054245 0.809 56.049465 0.629 57.069817 4.37 60.033863 0.18 63.022797 0.988 65.038445 0.272 74.014862 0.193 75.022789 0.274 76.030602 0.386 77.038452 0.737 78.033669 0.568 78.046242 1.395 80.049286 0.621 87.022766 0.538 89.038406 1.163 91.054115 1.599 95.048996 0.675 96.044342 0.2 102.046249 2.714 103.05407 0.837 104.049294 0.232 108.044281 3.567 113.038422 0.868 115.054115 3.912 116.049355 0.605 116.06189 0.334 117.057159 0.594 124.039444 1.073 126.046204 0.524 127.054054 1.28 128.049301 0.51 128.061874 13.784 129.057022 0.24 129.069733 8.574 130.064957 1.614 131.048965 0.788 137.038422 0.24 138.046326 0.216 139.054092 17.349001 139.056793 0.209 140.049301 1.972 141.057159 0.446 141.069809 7.863 145.064636 2.68 149.702026 0.255 149.71077 0.377 149.713745 0.425 149.71608 0.963 149.718262 0.271 149.725815 0.333 151.054108 0.226 152.034103 3.323 152.06192 0.736 153.069778 3.995 154.064926 6.135 155.04892 0.897 155.060165 1.551 155.072754 1.278 156.056793 0.932 156.080597 55.348 156.084503 0.191 156.087982 0.329 156.090195 0.183 157.064697 0.358 163.053986 0.2 164.034622 0.49 164.106674 0.627 165.069855 0.37 166.04126 0.242 166.065063 5.002 167.049026 0.245 167.072861 1.715 168.056885 4.971 168.080719 0.992 169.064789 4.922 169.088409 0.319 170.073074 0.311 170.09642 2.818 171.080322 0.787 173.521576 0.514 173.523804 0.606 173.52948 0.377 179.073044 0.332 180.080887 0.945 181.064789 1.683 182.060043 3.234 182.072586 0.186 182.096375 0.241 183.067871 22.138 183.079956 0.176 184.063263 0.256 184.065704 0.478 184.068008 0.782 184.075623 100.0 184.085297 0.631 184.087799 0.188 185.05954 0.287 185.083527 0.426 186.091171 0.544 192.080551 0.185 194.059845 0.889 194.071732 0.497 195.043793 0.243 195.055145 0.312 195.068054 4.588 196.075699 27.205 197.059891 0.462 197.083527 1.268 198.091248 4.512 200.070694 1.108 208.075928 0.826 208.097046 0.658 209.083588 1.193 210.055328 1.029 210.091354 0.811 211.098999 0.227 212.070541 0.333 212.106735 0.191 212.143295 26.551001 214.087173 0.341 222.055069 0.289 224.070404 0.427 225.054276 1.01 227.057709 1.57 229.027451 0.462 229.073639 0.595 233.081406 0.302 238.122604 4.645 239.130508 2.684 240.065491 8.611 240.079468 0.6 240.123703 0.497 240.126663 0.407 240.138229 92.081001 240.149628 0.411 240.152588 0.655 240.156631 0.273 242.081116 7.404 248.03775 1.387 256.132996 1.565 266.117401 6.035 283.1203 3.059 284.128174 32.834999 292.027649 5.78 348.08963 2.286 365.116058 7.531 END IONS BEGIN IONS TITLE=CCMSLIB00010141496 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141496 SCANS=11772 41.03867 0.939 53.002228 0.739 55.054306 0.878 56.04948 0.683 57.069817 4.746 80.049286 0.674 91.05423 0.878 108.044281 3.873 115.054398 0.964 124.039444 1.165 128.062042 2.202 129.069885 7.33 139.054459 2.127 141.069931 8.539 152.034103 3.609 152.061981 0.8 153.069855 4.338 154.065125 0.998 155.048874 0.975 155.072632 0.654 156.08078 60.106998 157.064758 0.389 164.034622 0.532 164.106674 0.681 166.065292 4.493 167.072998 1.377 168.057053 2.909 168.08075 1.078 169.06488 5.345 169.088608 0.346 170.073074 0.338 170.096558 3.06 171.080383 0.855 173.5215 0.558 173.525146 0.578 173.52948 0.41 179.073181 0.361 180.081039 1.027 181.06488 1.827 182.060104 3.512 183.068054 24.042 184.075684 64.503998 185.059372 0.304 185.083755 0.452 186.091064 0.591 194.071732 0.539 195.068054 4.982 196.075775 29.545 197.059891 0.502 197.083633 1.377 198.091339 4.9 200.070694 1.204 208.076309 0.897 208.097046 0.715 209.083664 1.296 210.055328 1.118 210.09137 0.881 212.143433 14.892 214.087173 0.371 224.070404 0.463 225.054169 1.097 227.057709 1.705 229.027451 0.501 229.073639 0.647 233.081406 0.328 238.12262 5.045 239.130539 2.915 240.065689 9.352 240.079468 0.652 240.13829 100.0 242.081268 8.041 248.03775 1.506 256.132996 1.699 266.117401 6.554 283.120392 3.322 284.128235 35.659 292.027649 6.277 348.08963 2.483 365.116058 8.178 END IONS BEGIN IONS TITLE=CCMSLIB00010141497 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141497 SCANS=11773 41.03867 1.563 53.002228 1.23 55.054325 1.461 56.04948 1.136 57.069881 6.25 80.049286 1.121 91.05423 1.46 108.044456 3.871 115.054398 1.604 124.039444 1.939 128.062042 3.664 129.069885 12.196 139.054459 3.538 141.069962 14.206 152.034225 2.318 152.061981 1.33 153.069855 7.218 154.065125 1.66 155.048874 1.621 155.072632 1.088 156.080795 100.0 157.064758 0.646 164.034622 0.886 166.065292 7.475 167.072998 2.291 168.057053 4.839 168.08075 1.793 169.064957 8.892 169.088608 0.576 170.073074 0.562 170.096573 5.091 171.08046 1.422 173.52948 0.682 179.073181 0.6 180.081039 1.708 181.064987 3.04 182.060104 5.843 183.06813 39.999001 184.075974 39.173 185.059372 0.506 185.083817 0.674 194.071732 0.897 195.068054 8.289 196.075806 49.153 197.059891 0.835 197.083832 2.291 198.091476 1.968 200.070694 2.003 208.076309 1.492 209.083664 2.155 210.055481 1.86 210.09137 1.466 212.143738 4.248 214.087173 0.617 224.070404 0.771 225.054169 1.825 227.057709 2.836 229.027451 0.834 229.073639 1.076 233.081406 0.546 238.122421 1.246 240.065796 15.558 240.140259 0.532 242.081604 2.286 256.132141 0.953 266.117737 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010141498 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141498 SCANS=11774 55.054268 0.655 57.069752 7.143 108.044167 5.83 141.069641 1.027 152.034027 5.432 156.080597 9.57 164.106674 1.025 169.064651 4.571 170.096527 2.064 171.080276 0.833 173.520767 0.78 173.525146 0.871 181.064651 2.188 183.067856 15.289 184.075577 97.083 185.083694 0.68 186.091064 0.889 196.075592 11.14 197.083313 1.327 198.091293 7.375 208.09697 1.076 210.055054 0.915 212.143356 22.414 229.073639 0.596 238.122665 7.593 239.130646 4.388 240.065277 3.856 240.138275 100.0 242.081253 12.102 248.037643 2.267 256.133301 2.558 266.117371 9.863 283.120331 4.389 284.128357 14.424 292.027496 5.141 END IONS BEGIN IONS TITLE=CCMSLIB00010141499 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141499 SCANS=11775 57.069874 1.521 108.044319 1.024 152.034164 1.155 156.080917 0.765 169.065247 0.624 173.522171 0.558 181.065292 0.381 183.0681 2.718 184.075699 31.455999 196.076065 0.985 197.083679 0.375 198.091385 1.506 208.097168 0.455 212.143478 4.533 238.122589 1.534 239.130417 2.516 240.079468 0.652 240.13829 100.0 242.081161 2.165 248.037888 1.205 266.117432 6.053 283.120453 3.322 284.128235 35.659 292.02771 6.277 348.08963 2.483 365.116058 8.178 END IONS BEGIN IONS TITLE=CCMSLIB00010141500 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141500 SCANS=11776 41.03867 1.563 53.002228 1.23 55.054325 1.461 56.04948 1.136 57.069908 6.25 80.049286 1.121 91.05423 1.46 108.044456 3.871 115.054398 1.604 124.039444 1.939 128.062042 3.664 129.069885 12.196 139.054459 3.538 141.069962 14.206 152.034225 2.318 152.061981 1.33 153.06987 7.218 154.065125 1.66 155.048874 1.621 155.072632 1.088 156.080795 100.0 157.064758 0.646 164.034622 0.886 166.065292 7.475 167.072998 2.291 168.057053 4.839 168.08075 1.793 169.064957 8.892 169.088608 0.576 170.073074 0.562 170.096573 5.091 171.08046 1.422 173.52948 0.682 179.073181 0.6 180.081039 1.708 181.064987 3.04 182.060104 5.843 183.068115 39.999001 184.075958 39.173 185.059372 0.506 185.083817 0.674 194.071732 0.897 195.068085 8.289 196.075775 49.153 197.059891 0.835 197.083832 2.291 198.091476 1.968 200.070694 2.003 208.076309 1.492 209.083664 2.155 210.055481 1.86 210.09137 1.466 212.143738 4.248 214.087173 0.617 224.070404 0.771 225.054169 1.825 227.057709 2.836 229.027451 0.834 229.073639 1.076 233.081406 0.546 238.122421 1.246 240.06572 15.558 240.140259 0.532 242.081604 2.286 256.132141 0.953 266.117737 0.595 END IONS BEGIN IONS TITLE=CCMSLIB00010141501 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141501 SCANS=11777 55.054268 0.655 57.069752 7.143 108.044189 5.83 141.069641 1.027 152.033981 5.432 156.080612 9.57 164.106674 1.025 169.064713 4.571 170.096527 2.064 171.080276 0.833 173.520767 0.78 181.064651 2.188 183.067825 15.289 184.075562 97.083 185.083694 0.68 186.091064 0.889 196.075577 11.14 197.083313 1.327 198.091248 7.375 208.09697 1.076 210.055054 0.915 212.143341 22.414 229.073639 0.596 238.12265 7.593 239.130646 4.388 240.06517 3.856 240.13826 100.0 242.081161 12.102 248.037643 2.267 256.133301 2.558 266.117279 9.863 283.1203 4.389 284.128296 14.424 292.027405 5.141 END IONS BEGIN IONS TITLE=CCMSLIB00010141502 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141502 SCANS=11778 57.069874 1.521 108.044319 1.024 152.034164 1.155 156.080917 0.765 169.065247 0.624 173.52121 0.546 181.065292 0.381 183.0681 2.718 184.075699 31.455999 196.076065 0.985 197.083679 0.375 198.091385 1.506 208.097168 0.455 212.143463 4.533 238.122406 1.534 239.130417 2.516 240.079468 0.652 240.138275 100.0 242.081161 2.165 248.037888 1.205 266.117371 6.053 283.120453 3.322 284.128174 35.659 292.027618 6.277 348.08963 2.483 365.115906 8.178 END IONS BEGIN IONS TITLE=CCMSLIB00010141508 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141508 SCANS=11784 41.038597 50.922001 42.033836 1.275 43.054272 0.626 56.013027 18.030001 67.054115 1.565 69.069664 100.0 69.071877 1.083 70.028595 1.221 70.064957 1.358 78.03363 1.471 79.041458 1.262 84.080505 3.027 96.04422 4.044 105.04451 0.743 112.075371 61.257 119.060204 0.684 131.060272 0.633 149.699829 0.826 149.702667 0.804 149.70549 0.611 149.710388 1.651 149.713852 2.693 149.715698 4.973 149.71962 2.054 149.723419 1.366 149.726746 0.741 149.730392 0.698 159.055099 0.629 173.518967 2.283 173.521835 1.735 173.524414 2.543 173.526718 2.416 210.071152 0.609 253.076843 1.515 281.071991 0.572 288.092987 1.229 299.085388 0.935 302.108673 0.617 313.101105 0.668 314.108337 2.485 339.08725 0.791 342.102905 0.654 357.114563 3.183 359.094055 3.008 371.093506 1.194 385.109131 0.809 428.11496 4.703 513.204529 12.416 END IONS BEGIN IONS TITLE=CCMSLIB00010141509 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141509 SCANS=11785 41.038593 2.032 69.069496 57.317001 84.080406 4.872 112.075302 100.0 173.518967 3.727 173.526642 3.943 357.115417 3.086 359.094208 4.911 428.115173 6.696 513.204529 20.27 END IONS BEGIN IONS TITLE=CCMSLIB00010141510 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141510 SCANS=11786 41.038593 3.546 69.069504 100.0 84.08046 8.501 112.07534 61.924 173.517944 4.163 173.526642 6.88 357.115417 5.384 359.093781 8.568 428.114349 4.251 END IONS BEGIN IONS TITLE=CCMSLIB00010141511 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141511 SCANS=11787 112.07531 46.094002 173.519623 22.009001 513.204285 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141512 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141512 SCANS=11788 69.069496 46.973 84.08033 3.838 112.075287 100.0 359.094818 3.545 428.115479 6.696 END IONS BEGIN IONS TITLE=CCMSLIB00010141513 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141513 SCANS=11789 69.069519 100.0 84.080544 9.685 112.075394 62.494999 173.517944 6.658 357.116119 6.48 359.093628 7.706 END IONS BEGIN IONS TITLE=CCMSLIB00010141515 PEPMASS=252.123 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=MCE-DRUG NAME=Alibendol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) INCHIAUX=UMJHTFHIQDEGKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141515 SCANS=11791 41.038548 0.688 42.033947 0.052 43.017845 0.935 44.049526 1.959 45.033447 0.196 47.768108 0.241 50.015114 0.102 51.022945 0.556 52.030743 0.128 53.002228 0.124 53.038616 0.903 55.017803 1.816 57.033478 0.19 62.015045 0.077 62.059959 0.248 63.022884 0.737 65.038528 6.407 66.046387 1.421 67.054123 0.674 68.025711 0.049 68.996994 0.289 69.033463 0.188 70.028519 0.102 75.022865 0.062 77.038521 2.09 78.046356 1.104 79.054115 9.308 79.05629 0.163 80.062012 0.166 81.03347 0.105 83.012764 0.064 85.028351 0.063 89.038506 0.241 90.04641 0.117 91.0504 0.081 91.054161 30.316999 91.056778 0.347 91.059402 0.056 92.025673 0.089 92.061974 3.458 93.03347 0.235 93.06974 0.296 94.041275 2.542 95.049095 9.73 95.052643 0.078 95.08551 0.083 102.046318 0.651 103.054131 8.149 103.057343 0.099 104.061951 0.307 105.033455 3.565 105.044685 1.351 105.069771 3.83 107.012741 0.128 107.049042 1.928 107.08551 0.167 108.056953 0.107 109.064743 0.283 111.044037 0.075 115.054161 4.041 116.061935 0.252 117.069748 0.641 118.041344 0.117 118.065201 0.072 119.04911 5.119 119.06044 0.068 120.0569 15.027 120.05909 0.18 120.061951 0.138 121.028336 1.133 121.039825 0.048 121.064819 0.161 122.036171 0.325 123.044006 0.101 130.041275 0.13 131.049072 2.67 132.057007 0.166 133.028351 0.077 133.06459 0.113 135.0439 0.088 135.080338 0.26 145.064743 0.058 147.044037 2.437 148.051804 4.502 149.711578 0.071 149.715698 0.172 149.718552 0.149 151.075317 0.16 166.062653 0.096 173.513626 0.077 173.52179 0.095 173.524933 0.108 173.529373 0.129 176.046921 0.589 181.086014 0.18 190.087006 0.046 191.018082 0.109 191.029556 0.401 191.037842 0.303 191.04863 0.062 191.054169 0.17 191.057266 0.231 191.059998 0.634 191.06221 0.408 191.070374 100.0 191.08046 0.746 191.083618 0.258 191.08638 0.067 191.08931 0.108 191.094772 0.045 191.103073 0.327 191.111221 0.412 191.122681 0.15 191.134552 0.077 193.049713 0.163 194.057526 1.867 234.11264 0.353 235.096786 0.064 252.123566 2.76 END IONS BEGIN IONS TITLE=CCMSLIB00010141516 PEPMASS=252.123 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=MCE-DRUG NAME=Alibendol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) INCHIAUX=UMJHTFHIQDEGKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141516 SCANS=11792 41.03846 1.198 43.017708 0.704 44.049526 3.413 45.033344 0.326 47.766323 0.136 47.768776 0.239 55.017647 1.311 62.059959 0.432 65.038368 0.437 67.053932 0.55 68.996857 0.348 70.028519 0.179 77.038292 0.636 78.046127 0.258 79.053917 6.84 91.053925 7.078 92.06176 1.672 93.069603 0.483 94.041046 0.555 95.048813 1.721 102.046028 0.254 103.053925 5.385 104.061867 0.396 105.033134 0.809 105.044411 0.295 105.069588 3.666 107.048882 2.094 108.056923 0.18 109.064568 0.233 115.054001 3.312 116.061813 0.179 117.069618 0.953 119.048882 1.179 120.056717 8.816 121.028145 0.712 122.036102 0.323 131.04895 2.983 133.064453 0.198 135.080231 0.449 147.043884 1.289 148.051682 4.882 151.075073 0.206 173.513626 0.134 173.52121 0.166 173.529373 0.224 176.046783 0.614 191.018082 0.191 191.029556 0.698 191.037842 0.528 191.070419 100.0 191.103073 0.57 191.111221 0.717 191.122681 0.261 191.134552 0.135 194.057541 2.302 234.112473 0.324 252.123566 4.81 END IONS BEGIN IONS TITLE=CCMSLIB00010141517 PEPMASS=252.123 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=MCE-DRUG NAME=Alibendol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) INCHIAUX=UMJHTFHIQDEGKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141517 SCANS=11793 41.03846 8.031 43.017708 4.717 44.049351 3.488 45.033344 2.187 55.017647 8.788 62.059845 1.798 65.038368 2.931 67.053932 3.687 68.996857 2.332 70.028519 1.197 77.038292 4.264 78.046127 1.732 79.053917 45.848999 91.053917 47.438 92.06176 11.21 93.069603 3.24 94.041046 3.719 95.048813 11.534 102.046028 1.701 103.053925 36.094002 104.061867 2.657 105.033134 5.425 105.044411 1.978 105.069588 24.572001 107.048882 14.035 108.056923 1.208 109.064568 1.562 115.054001 22.195999 116.061813 1.197 117.069618 6.39 119.048882 7.904 120.056717 59.091 121.028145 4.774 122.036102 2.165 131.04892 19.990999 133.064453 1.324 135.080231 3.012 147.043884 8.639 148.051697 32.722 151.075073 1.381 173.52121 1.115 176.046783 4.116 191.070328 100.0 194.05751 15.427 END IONS BEGIN IONS TITLE=CCMSLIB00010141518 PEPMASS=252.123 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=MCE-DRUG NAME=Alibendol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) INCHIAUX=UMJHTFHIQDEGKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141518 SCANS=11794 44.049355 1.135 47.768707 0.239 62.059826 0.432 79.054008 0.17 91.054382 0.169 105.069649 0.212 131.049255 0.233 148.051392 0.209 191.018097 0.191 191.029327 0.698 191.03772 0.451 191.070343 100.0 191.103043 0.57 191.111023 0.717 191.122681 0.261 194.057816 0.234 234.112442 0.324 252.124298 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010141519 PEPMASS=252.123 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=MCE-DRUG NAME=Alibendol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) INCHIAUX=UMJHTFHIQDEGKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141519 SCANS=11795 44.04961 3.742 47.766323 0.149 47.768867 0.197 62.060169 0.466 173.513626 0.147 173.529373 0.246 191.018066 0.199 191.0298 0.718 191.037949 0.579 191.070526 100.0 191.103119 0.51 191.111435 0.743 191.134552 0.148 234.112518 0.3 252.123535 5.272 END IONS BEGIN IONS TITLE=CCMSLIB00010141520 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141520 SCANS=11796 41.026054 0.511 42.033878 0.119 50.01519 0.123 51.022957 0.706 52.018223 0.195 52.030743 0.176 53.038597 7.109 54.010036 0.129 54.03384 0.443 55.017834 0.157 56.049416 0.746 58.064991 6.835 63.022903 0.47 65.038544 10.527 66.046371 3.189 67.041611 4.136 77.038284 0.236 78.033791 0.254 79.04158 2.136 79.053986 2.204 80.04937 24.378 80.052162 0.15 80.054924 0.34 80.05761 0.368 82.064888 0.401 89.038551 0.339 90.046417 0.234 91.054123 9.438 92.049377 10.009 92.056259 0.247 92.061783 0.334 93.057205 31.966999 93.060173 0.393 93.068436 1.029 94.06501 1.499 95.049088 0.4 96.044342 1.148 98.015106 0.167 102.046402 0.302 103.05394 12.743 103.061638 0.224 104.061874 0.373 105.044769 0.206 105.069611 0.37 106.052269 0.228 106.065041 0.81 107.060272 32.494999 107.063667 0.276 107.068489 0.263 108.060219 0.213 108.068062 6.43 108.080757 0.917 109.052223 0.273 109.075829 0.387 110.059959 0.592 113.038483 0.159 115.054199 0.4 117.057259 0.384 118.041214 0.599 118.065002 2.899 119.06031 3.093 120.068108 2.399 121.064613 5.341 122.015137 0.135 126.046402 0.169 134.059875 0.233 134.096481 0.36 135.055237 0.773 135.091614 32.757999 135.096497 0.239 136.099396 4.113 137.107224 5.909 139.05423 0.749 141.069885 0.175 146.096329 0.751 149.713791 0.314 149.716187 0.567 163.086517 0.959 163.09935 1.152 164.094543 0.38 169.089447 0.246 173.524384 0.303 175.086548 0.583 176.094635 1.1 180.080582 0.121 182.096588 2.852 183.104355 0.344 194.096634 0.54 195.104218 0.306 196.112274 1.228 198.091431 0.232 210.091934 0.285 226.110489 2.618 227.11824 1.601 238.111115 0.446 239.154755 0.361 255.149323 30.396999 255.161285 0.183 255.164276 0.117 256.120575 0.3 257.129578 0.262 267.149872 2.349 285.086487 0.738 285.103455 0.778 285.123169 0.244 285.132172 1.619 285.160614 100.0 285.234985 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010141521 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141521 SCANS=11797 56.049339 0.746 58.064945 6.835 65.038315 0.666 77.038284 0.236 79.041412 0.583 79.053955 2.204 80.049194 17.568001 80.054924 0.34 80.05761 0.368 82.064766 0.401 91.053955 6.169 92.049217 6.582 92.056259 0.247 92.061707 0.334 93.057053 28.495001 93.068153 1.029 94.064857 1.499 95.049042 0.4 103.05394 12.743 103.061638 0.224 104.061874 0.373 105.069611 0.37 106.05217 0.228 106.064896 0.508 107.060127 23.290001 107.068489 0.263 108.060219 0.213 108.067978 6.43 108.080772 0.917 109.052238 0.273 109.07576 0.387 110.059914 0.592 118.041214 0.599 118.064919 2.602 119.060249 0.241 120.068001 0.638 121.064613 5.341 134.059784 0.233 134.09642 0.208 135.055161 0.454 135.091568 20.379 136.09938 4.113 137.107224 5.909 146.096359 0.751 163.086517 0.959 163.099411 1.152 164.094589 0.38 169.089447 0.246 173.524841 0.303 175.086548 0.583 176.094635 1.1 182.096619 2.852 183.10434 0.344 194.096634 0.54 195.104218 0.306 196.112274 1.228 198.091522 0.232 210.091934 0.285 226.110611 2.618 227.118332 1.601 238.111115 0.446 239.154755 0.361 255.149673 17.242001 256.120575 0.3 257.129578 0.262 267.149872 2.349 285.086487 0.738 285.103455 0.778 285.123169 0.244 285.132172 1.619 285.160614 100.0 285.234985 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010141522 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141522 SCANS=11798 56.049355 2.619 58.064911 19.934999 65.038315 2.337 77.038284 0.828 79.041412 2.046 79.053917 7.736 80.049156 61.652 80.054703 1.193 80.05761 1.292 82.064766 1.407 91.053902 21.648001 92.049141 14.339 92.061707 1.173 93.057014 100.0 93.068214 3.612 94.064812 5.261 95.049042 1.403 103.053909 44.722 103.061638 0.787 104.061874 1.31 105.069557 1.299 106.05217 0.799 106.064865 1.784 107.060081 81.732002 107.068489 0.924 108.067924 22.566 108.080696 3.217 109.052307 0.841 109.075661 1.36 110.059845 2.078 118.041039 2.103 118.064857 9.133 119.060249 0.847 120.067886 2.239 121.064552 13.643 134.059784 0.816 134.096497 0.719 135.054871 1.495 135.091461 40.067001 136.099228 6.237 137.107117 6.307 146.096283 0.866 163.099609 0.791 169.089447 0.863 173.525299 1.064 175.086227 1.381 182.096558 7.921 194.096603 1.632 196.112091 2.779 226.110764 1.807 227.117981 1.601 255.14949 4.064 END IONS BEGIN IONS TITLE=CCMSLIB00010141523 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141523 SCANS=11799 58.06496 0.267 92.04924 1.792 93.057625 0.278 135.091583 2.666 136.099487 0.407 137.107315 0.918 163.08667 0.959 176.094543 0.536 255.149612 9.977 267.14978 2.349 285.086487 0.738 285.103455 0.778 285.123169 0.244 285.132172 1.619 285.160583 100.0 285.234985 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010141524 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141524 SCANS=11800 56.049324 3.111 58.064972 33.539001 79.054031 5.508 80.049255 57.512001 80.055275 1.03 91.054047 16.191999 92.049255 32.296001 92.056259 1.211 93.057106 76.952003 93.067932 1.452 94.064926 4.879 103.054047 19.487 105.069672 1.756 106.064941 1.774 107.060204 71.821999 108.060219 1.043 108.068077 18.148001 108.080856 4.038 109.052185 1.339 109.075882 1.491 110.060104 1.082 118.041634 1.203 118.065002 8.356 120.068321 1.126 121.064659 26.208 134.096359 1.021 135.055435 2.227 135.091629 100.0 136.099442 20.181 137.107239 28.993999 146.09639 3.684 163.086121 1.827 163.099365 5.651 164.094589 1.867 173.524338 1.339 175.086777 2.859 176.094681 5.397 182.096664 13.994 183.10434 1.69 194.096649 2.651 195.104218 1.504 196.112396 6.024 198.091522 1.138 210.091934 1.399 226.11058 12.849 227.118439 7.859 238.111115 2.19 239.154755 1.773 255.149719 84.608002 256.120575 1.474 257.129578 1.288 267.150085 5.478 285.160828 19.677 END IONS BEGIN IONS TITLE=CCMSLIB00010141525 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141525 SCANS=11801 56.049355 2.619 58.064911 19.934999 65.038315 2.337 77.038284 0.828 79.041412 2.046 79.053925 7.736 80.049156 61.652 80.054703 1.193 80.05761 1.292 82.064766 1.407 91.053909 21.648001 92.049149 14.339 92.061707 1.173 93.057007 100.0 93.068214 3.612 94.064789 5.261 95.049042 1.403 103.053909 44.722 103.061638 0.787 104.061874 1.31 105.069557 1.299 106.05217 0.799 106.064865 1.784 107.060081 81.732002 107.068489 0.924 108.067917 22.566 108.080696 3.217 109.052307 0.841 109.075661 1.36 110.059845 2.078 118.041039 2.103 118.064873 9.133 119.060249 0.847 120.067886 2.239 121.064552 13.643 134.059784 0.816 134.096497 0.719 135.054871 1.495 135.091461 40.067001 136.099228 6.237 137.107147 6.307 146.096283 0.866 163.099609 0.791 169.089447 0.863 173.525818 1.064 175.086227 1.381 182.096512 7.921 194.096603 1.632 196.112091 2.779 226.110764 1.807 227.117981 1.601 255.14949 4.064 END IONS BEGIN IONS TITLE=CCMSLIB00010141526 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141526 SCANS=11802 58.06496 0.267 92.049278 1.792 93.057625 0.278 135.091629 2.666 136.099487 0.407 137.107315 0.918 163.08667 0.959 176.094543 0.536 255.149673 9.977 267.14978 2.349 285.086487 0.738 285.103455 0.778 285.132172 1.619 285.160645 100.0 285.234985 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010141527 PEPMASS=285.16 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=MCE-DRUG NAME=tropicamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141527 SCANS=11803 56.049324 3.111 58.064976 33.539001 79.054031 5.508 80.049263 57.512001 80.055275 1.03 91.054054 16.191999 92.049263 32.296001 92.056259 1.211 93.057114 76.952003 93.067932 1.452 94.064926 4.879 103.054047 19.487 105.069672 1.756 106.064941 1.774 107.060211 71.821999 108.060219 1.043 108.068077 18.148001 108.080856 4.038 109.052185 1.339 109.075882 1.491 110.060104 1.082 118.041634 1.203 118.065002 8.356 120.068321 1.126 121.064667 26.208 134.096359 1.021 135.055435 2.227 135.091629 100.0 136.099442 20.181 137.107254 28.993999 146.09639 3.684 163.086121 1.827 163.099365 5.651 164.094589 1.867 173.524246 1.339 175.086777 2.859 176.094681 5.397 182.096664 13.994 183.10434 1.69 194.096649 2.651 195.104218 1.504 196.112396 6.024 198.091522 1.138 210.091934 1.399 226.110611 12.849 227.118439 7.859 238.111115 2.19 239.154755 1.773 255.149734 84.608002 256.120575 1.474 257.129578 1.288 267.150085 5.478 285.160889 19.677 END IONS BEGIN IONS TITLE=CCMSLIB00010141528 PEPMASS=414.075 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=MCE-DRUG NAME=Alofanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141528 SCANS=11804 45.268948 0.15 45.521084 0.118 50.015144 0.111 51.022968 1.771 53.020687 0.191 53.038612 0.932 54.033878 0.21 63.022903 0.19 65.038445 2.572 66.033813 0.123 75.022835 1.121 76.030556 0.714 77.038574 0.735 78.033798 5.741 79.041656 1.121 80.049507 0.179 87.022881 0.151 88.030731 0.2 89.038559 0.352 90.04641 0.286 91.054207 0.35 92.049469 0.14 93.033424 0.323 93.057297 0.356 95.04911 1.66 96.044373 6.771 100.018188 0.154 103.0177 0.614 103.054214 0.462 104.018433 0.193 104.025536 3.104 104.049477 0.543 105.033676 0.261 105.04467 0.264 105.057327 0.184 111.022881 0.165 111.044281 0.342 113.038551 1.279 114.033783 0.328 114.046379 0.637 115.041618 0.126 115.05423 1.048 116.049469 0.366 116.061951 0.147 117.057304 2.824 117.069855 0.526 118.052612 0.146 118.06517 1.588 119.049164 0.393 121.028305 2.907 121.038696 0.213 122.015053 0.117 125.038521 0.299 126.033791 0.174 126.046387 1.13 127.041634 0.114 127.054214 5.008 128.049469 1.138 128.062057 1.643 129.044724 0.667 129.057297 0.312 129.06987 0.951 130.039948 0.177 130.06514 1.421 132.057007 0.485 134.060135 0.219 136.015518 0.182 138.033707 0.145 139.038956 2.159 139.041611 0.292 139.054245 1.374 140.049484 4.195 140.062042 0.316 141.057312 2.199 142.052551 0.786 142.065155 1.593 143.060471 0.219 143.072983 1.498 144.044357 0.155 144.068207 0.171 144.080795 1.675 145.064774 11.483 146.060013 0.848 147.055283 0.149 149.034622 1.98 149.702515 0.134 149.710251 0.204 149.712372 0.123 149.715057 0.467 149.717575 0.456 149.719696 0.164 149.725281 0.205 150.046387 0.14 152.049454 0.427 153.044724 0.476 153.057281 3.024 154.039886 0.237 154.052673 0.155 154.065125 7.958 155.060364 6.611 155.072952 1.481 156.068176 1.064 156.080826 3.547 157.052185 0.294 157.076035 0.346 158.060059 0.354 159.055191 0.118 161.038635 0.161 163.054184 0.17 164.049484 0.273 165.0448 0.158 165.057404 0.228 166.052658 1.724 166.065231 2.188 167.060471 10.11 167.073059 3.471 168.068298 13.212 168.072693 0.116 168.080902 0.397 169.065033 0.192 169.076157 0.749 169.088837 0.373 170.06015 1.09 170.083923 0.473 171.055328 0.216 171.091766 12.16 172.075867 0.584 173.521515 0.145 173.52356 0.422 173.526169 0.377 173.529449 0.331 174.046555 0.151 179.060516 1.812 180.055771 2.858 180.068314 0.579 181.063965 0.225 181.066574 0.53 181.068771 0.494 181.072617 0.9 181.076111 70.967003 181.085495 0.479 181.088226 0.202 182.060226 0.943 182.07164 0.192 182.074463 0.281 182.079376 0.14 182.084 37.798 182.093399 0.213 182.0961 0.114 183.068146 2.742 183.079422 0.122 183.086884 0.112 183.091827 14.521 184.06337 0.248 184.075775 0.209 184.087112 0.145 184.990524 0.805 185.038589 0.193 185.071152 1.121 186.046478 0.175 187.054367 0.527 188.049591 0.292 189.057388 0.124 189.070007 0.24 190.065079 0.243 191.073029 0.125 193.063629 0.472 194.071442 3.277 195.079193 0.854 198.046432 0.274 198.055054 0.484 198.078827 0.116 199.054382 0.117 199.06282 0.239 199.086685 13.209 200.062134 0.625 201.057419 0.323 201.069778 0.107 202.065399 0.145 202.077835 0.197 203.072906 0.15 204.080948 0.229 205.076035 0.109 210.066483 0.195 211.07431 0.144 212.034714 0.356 212.049637 0.361 212.063248 0.116 212.066696 0.212 212.070114 0.615 212.072418 0.522 212.082047 100.0 212.091583 0.513 212.094009 0.846 212.097198 0.248 212.100769 0.116 212.130188 0.377 213.057434 0.126 213.070114 0.167 213.089905 9.891 214.065399 0.694 215.060471 0.148 215.073196 0.166 216.068497 0.175 216.081085 0.273 217.076263 0.115 217.088928 0.194 218.08432 0.128 225.057846 0.122 227.073212 0.356 228.06871 0.123 228.077087 0.787 228.081161 0.419 229.061417 3.51 229.071335 0.201 229.075974 0.523 229.084946 47.269001 229.095581 0.156 229.098175 0.341 229.111557 0.196 230.084045 0.143 230.096756 0.438 231.091904 0.223 238.065308 0.169 239.06073 0.111 257.108185 0.619 270.103882 0.276 271.111206 0.469 283.088898 0.187 285.10379 0.709 287.10672 0.227 303.11377 1.055 368.083862 0.467 396.066223 1.261 414.075836 12.764 END IONS BEGIN IONS TITLE=CCMSLIB00010141529 PEPMASS=414.075 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=MCE-DRUG NAME=Alofanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141529 SCANS=11805 65.038437 4.771 75.022789 2.079 76.030556 1.325 93.033424 0.6 103.0177 1.138 104.018433 0.357 104.025536 5.757 104.049522 0.616 105.033676 0.484 111.044281 0.635 118.065414 0.434 121.028305 5.392 121.038696 0.395 136.015518 0.338 139.038956 4.005 142.065048 0.654 143.072968 0.548 149.034622 3.672 154.065536 0.699 156.068054 0.323 156.080963 1.546 166.06517 1.012 167.060455 0.594 167.073288 1.148 168.068573 3.369 169.088852 0.584 171.091873 6.728 172.07608 1.083 173.526093 0.681 173.529449 0.614 181.076401 7.142 182.084167 31.440001 183.069595 0.928 183.091965 19.075001 184.990524 1.493 185.071426 1.098 194.071686 1.183 195.078659 0.603 199.086884 7.253 212.034714 0.661 212.082275 100.0 212.130188 0.699 213.090012 16.813 228.077469 0.985 229.062042 3.416 229.085251 60.658001 229.111557 0.364 257.108185 1.148 270.103882 0.512 271.111206 0.87 283.088898 0.347 285.10379 1.314 287.10672 0.421 303.11377 1.956 368.083862 0.866 396.066223 2.339 414.075836 23.676001 END IONS BEGIN IONS TITLE=CCMSLIB00010141530 PEPMASS=414.075 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=MCE-DRUG NAME=Alofanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141530 SCANS=11806 65.038437 4.771 75.022766 2.079 76.030571 1.325 93.033424 0.6 103.017792 0.895 104.018433 0.357 104.025536 5.757 111.044281 0.635 118.065414 0.434 121.028297 4.658 121.038696 0.395 136.015518 0.338 139.039047 1.259 142.065048 0.654 143.072968 0.548 149.034592 0.85 154.065536 0.699 156.068054 0.323 156.080963 1.546 166.06517 1.012 167.060455 0.594 167.073288 1.148 168.068466 3.369 169.088852 0.584 171.091919 6.728 172.07608 1.083 173.525665 0.671 181.076416 7.142 182.084152 31.440001 183.069595 0.928 183.091965 19.075001 185.071426 1.098 194.071686 1.183 195.078659 0.603 199.086868 7.253 212.082275 100.0 212.130188 0.699 213.089706 2.545 228.077362 0.758 229.0616 1.016 229.085312 11.26 229.111557 0.364 257.108063 1.148 283.088898 0.347 285.104004 0.864 287.10672 0.421 303.112976 1.104 END IONS BEGIN IONS TITLE=CCMSLIB00010141531 PEPMASS=414.075 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=MCE-DRUG NAME=Alofanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141531 SCANS=11807 139.038605 2.103 173.52652 2.876 184.990387 6.307 212.082733 5.307 213.08992 44.199001 229.085083 52.462002 368.083618 3.659 396.06546 9.88 414.075836 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141532 PEPMASS=414.075 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=MCE-DRUG NAME=Alofanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141532 SCANS=11808 65.038429 2.412 75.022865 0.71 76.030495 0.53 103.017624 1.381 104.025536 4.819 104.049522 0.748 105.033676 0.588 121.028305 6.543 139.038971 4.861 149.034622 4.457 168.069275 0.588 171.091644 1.843 173.529449 0.745 181.07634 1.201 182.084305 5.402 183.091965 16.92 184.990677 1.694 199.086914 7.658 212.034714 0.802 212.08226 100.0 213.090118 20.403999 228.077545 1.195 229.06218 4.145 229.085281 73.611 257.108429 0.713 270.103882 0.621 271.111206 1.055 285.103638 1.595 303.114227 2.374 368.084351 0.567 396.066986 2.726 END IONS BEGIN IONS TITLE=CCMSLIB00010141533 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141533 SCANS=11809 46.968376 0.342 48.984013 1.095 50.015152 0.307 51.022972 0.408 52.030762 0.089 54.010029 0.101 54.046452 0.148 55.017864 0.074 57.987171 0.149 61.007286 0.155 62.015099 2.345 63.022923 12.293 64.030754 0.716 65.038582 2.59 66.046402 0.279 68.025574 0.215 68.049438 0.19 68.97934 0.153 69.987122 0.584 70.065056 0.951 72.98394 7.777 72.986275 0.076 74.015045 0.1 74.999603 2.073 75.022911 0.223 79.054245 0.132 82.065041 0.173 84.002731 0.671 89.032654 0.054 89.035202 0.072 89.038544 27.018999 89.041145 0.351 89.043655 0.097 90.046387 10.732 90.04892 0.146 94.994949 0.532 96.002777 0.472 96.044342 0.218 96.983971 0.471 97.010185 0.137 98.096344 0.053 98.999596 13.943 99.002548 0.174 111.997604 0.485 114.054901 2.192 124.021523 0.095 125.002678 0.148 125.005173 0.122 125.008163 0.097 125.012299 0.196 125.015175 100.0 125.017387 1.239 125.019981 0.79 125.022186 0.354 125.02462 1.03 125.031662 0.593 125.036453 0.514 125.042641 0.187 130.065262 0.069 141.995621 1.881 142.086029 2.141 149.713669 0.199 149.716263 0.246 152.062119 0.045 154.041565 0.552 171.022247 0.287 173.518173 0.119 173.52356 0.184 173.530014 0.154 221.018646 0.231 223.054138 0.133 236.029449 0.109 266.058929 0.11 266.108429 0.127 267.116394 0.298 268.075317 0.491 295.122772 0.106 297.11377 0.162 312.101898 0.756 392.083496 0.364 438.125427 2.107 END IONS BEGIN IONS TITLE=CCMSLIB00010141534 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141534 SCANS=11810 68.025436 0.231 70.064835 0.322 82.065025 0.309 84.00264 1.134 89.038399 2.508 90.046112 0.42 97.010185 0.245 98.999367 0.96 111.997543 0.864 114.054832 0.874 125.002678 0.263 125.015053 100.0 125.024429 1.834 125.031662 1.055 125.036453 0.915 125.042641 0.334 141.995605 3.348 142.086014 3.811 154.041565 0.982 171.022247 0.511 173.518173 0.212 173.523392 0.327 173.530014 0.275 221.018646 0.41 223.054138 0.237 236.029449 0.195 266.058929 0.196 266.108429 0.227 267.116394 0.53 268.075317 0.875 295.122772 0.188 297.11377 0.288 312.101929 1.345 392.083496 0.648 438.125427 3.751 END IONS BEGIN IONS TITLE=CCMSLIB00010141535 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141535 SCANS=11811 68.025436 0.231 70.064835 0.322 84.00264 1.134 89.038383 2.508 90.046112 0.42 98.999367 0.96 111.997528 0.864 114.054863 0.874 125.015144 100.0 125.0242 1.733 125.031967 1.055 125.036591 0.915 125.043007 0.334 141.995697 1.276 173.518173 0.212 173.53067 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010141536 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141536 SCANS=11812 82.065025 0.322 89.038551 0.202 97.010185 0.255 111.997566 0.496 114.054771 0.467 125.01516 100.0 125.02417 1.911 125.032005 1.022 125.036667 0.896 125.04261 0.257 141.995682 3.488 142.086304 2.462 154.041901 0.858 171.022461 0.353 173.523392 0.34 221.018997 0.293 223.054138 0.247 236.029449 0.195 266.108429 0.236 268.07547 0.371 312.103027 0.596 438.127869 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010141537 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141537 SCANS=11813 125.002678 0.387 125.014763 100.0 125.025047 2.108 125.030998 1.477 125.036003 0.99 125.042244 0.428 141.995316 2.011 142.085831 5.615 154.04129 1.447 171.02211 0.753 173.529358 0.405 221.018402 0.605 236.029434 0.287 266.058929 0.288 267.116394 0.781 268.075256 1.289 295.122772 0.277 297.11377 0.424 312.101471 1.982 392.083496 0.955 438.125275 5.525 END IONS BEGIN IONS TITLE=CCMSLIB00010141538 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141538 SCANS=11814 68.025436 0.231 70.064835 0.322 84.00264 1.134 89.038383 2.508 90.046112 0.42 98.999367 0.96 111.997528 0.864 114.054863 0.874 125.015144 100.0 125.0242 1.733 125.031967 1.055 125.036591 0.915 125.043007 0.334 141.995697 1.276 173.53067 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010141539 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141539 SCANS=11815 82.065025 0.322 89.038551 0.202 97.010185 0.255 111.997566 0.496 114.054771 0.467 125.01516 100.0 125.02417 1.911 125.032005 1.022 125.036667 0.896 125.04261 0.257 141.995682 3.488 142.086304 2.462 154.041901 0.858 171.022461 0.353 173.523514 0.302 221.018997 0.293 223.054138 0.247 236.029449 0.195 266.108429 0.236 268.07547 0.371 312.103027 0.596 438.127869 0.281 END IONS BEGIN IONS TITLE=CCMSLIB00010141540 PEPMASS=438.125 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=MCE-DRUG NAME=SR9009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 INCHI=InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3 INCHIAUX=MMJJNHOIVCGAAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141540 SCANS=11816 125.002678 0.387 125.014732 100.0 125.025047 2.108 125.030998 1.477 125.036003 0.99 125.042244 0.428 141.995316 2.011 142.085815 5.615 154.04129 1.447 171.02211 0.753 173.529221 0.405 221.018402 0.605 236.029434 0.287 266.058929 0.288 267.116394 0.781 268.075256 1.289 295.122772 0.277 297.11377 0.424 312.101471 1.982 392.083496 0.955 438.125031 5.525 END IONS BEGIN IONS TITLE=CCMSLIB00010141541 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141541 SCANS=11817 41.038647 0.538 42.03389 2.873 44.278278 0.22 50.015152 0.641 50.468826 0.299 50.471706 0.176 51.022957 7.824 52.018188 0.253 52.0308 0.113 53.038601 2.408 54.010056 0.139 54.033855 0.522 55.017868 0.336 55.054268 0.156 56.049515 0.159 63.022896 0.593 64.030716 0.096 65.02597 0.145 65.038559 0.923 66.009995 11.35 66.012047 0.113 66.046394 1.453 67.01783 0.561 67.041649 0.197 67.054222 1.381 68.013062 0.148 68.049469 0.437 68.062042 0.314 69.069855 8.131 75.022919 0.143 76.030716 0.308 77.038536 2.09 78.033791 0.178 78.046394 0.425 79.041618 0.127 79.054199 3.816 80.049461 1.223 80.062035 0.093 81.03344 3.637 81.069862 2.005 82.028748 0.325 89.038528 1.717 90.046387 2.06 91.041634 0.176 91.054207 5.7 92.049469 0.494 92.062035 0.178 93.057289 0.692 93.06987 0.92 94.028725 0.495 94.065117 0.437 95.036499 0.246 95.04911 3.553 96.044357 0.741 96.080772 4.456 102.04631 0.116 103.041634 0.485 103.054199 2.306 104.045372 0.087 104.049431 15.138 104.053528 0.122 104.061981 0.23 105.033585 0.103 105.044701 0.554 105.057289 0.957 105.069839 0.976 106.028725 0.076 106.065109 1.906 107.085564 0.148 108.04438 0.925 108.080788 0.102 109.052193 0.095 109.064812 0.111 110.060005 0.407 110.096382 4.158 115.054207 3.252 116.049461 1.513 116.062035 0.186 117.057297 2.158 117.069847 4.317 118.065086 1.262 118.077667 0.141 119.072945 0.432 119.085503 0.888 120.044388 1.621 120.080772 0.832 121.052223 0.573 122.060036 0.641 123.067902 0.228 126.046349 0.2 128.049469 0.079 128.062073 0.238 130.039948 0.074 130.06514 1.326 131.073029 0.102 132.044449 0.127 132.080795 0.399 133.052246 0.854 133.088577 0.135 134.060043 1.631 134.096436 2.555 135.067871 0.587 136.075714 1.09 143.072952 0.559 144.080765 2.072 145.064789 0.443 145.088623 0.95 146.060074 0.358 146.096481 0.192 147.067825 0.476 147.10434 0.154 148.075699 1.569 148.112076 0.536 149.083557 0.136 149.707047 0.133 149.710892 0.081 149.713028 0.181 149.71579 0.307 149.718704 0.161 149.72197 0.167 149.730988 0.094 155.060379 0.259 160.07576 0.169 161.083527 0.824 162.091385 1.732 163.099197 1.425 167.057983 0.081 173.5215 0.16 173.52417 0.298 173.526154 0.213 173.527267 0.226 173.531876 0.207 175.087097 0.098 176.094696 0.095 176.107147 9.746 177.100449 0.114 177.103134 0.22 177.105682 0.637 177.107819 0.409 177.111511 0.458 177.114883 100.0 177.123932 0.64 177.126694 0.26 177.12883 0.13 177.131577 0.078 177.147125 0.079 177.151505 0.421 190.086441 0.442 194.117508 0.273 203.117935 0.134 204.102036 17.742001 208.097031 0.215 209.104889 9.42 215.11853 0.255 222.112823 1.847 262.144653 0.276 278.138977 0.453 295.114532 0.236 454.233307 12.694 END IONS BEGIN IONS TITLE=CCMSLIB00010141542 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141542 SCANS=11818 42.033756 0.783 50.468826 0.458 50.471706 0.27 53.038498 0.974 66.009895 1.939 79.054054 0.337 81.033325 4.773 91.054077 0.648 96.080818 0.359 104.049438 0.392 108.044395 0.55 110.059975 0.349 110.096298 6.384 117.069725 0.598 119.085388 0.392 134.096497 0.42 135.067932 0.612 144.080612 0.824 147.067596 0.238 148.075714 0.882 160.075928 0.241 161.083557 1.266 162.091324 0.653 163.099091 0.531 173.525787 0.438 173.528229 0.348 173.531876 0.317 176.107193 11.978 177.11496 100.0 177.151505 0.647 190.086441 0.678 194.117218 0.378 204.10202 27.242001 209.105011 12.571 215.11853 0.392 222.112823 2.836 262.144653 0.424 278.138977 0.695 295.114532 0.363 454.233307 19.490999 END IONS BEGIN IONS TITLE=CCMSLIB00010141543 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141543 SCANS=11819 42.033756 0.783 53.038471 0.974 66.009834 1.939 79.054047 0.337 81.033287 4.773 91.054085 0.648 96.080818 0.359 104.049438 0.392 108.044304 0.55 110.060089 0.309 110.096275 6.384 117.069725 0.598 119.085304 0.392 134.096497 0.42 135.067886 0.612 144.080612 0.824 147.067596 0.238 148.07576 0.882 161.083557 1.266 162.091415 0.653 163.099091 0.531 173.531693 0.259 176.107254 6.793 177.114975 100.0 177.151779 0.647 204.102188 3.236 209.105072 12.571 222.113098 1.304 262.144714 0.278 295.114746 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010141544 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141544 SCANS=11820 50.468826 1.683 50.471706 0.99 173.525818 1.434 173.528229 1.276 176.10701 1.471 177.115448 2.029 204.101974 100.0 215.11853 1.437 222.112457 6.71 278.138977 2.551 454.233215 71.549004 END IONS BEGIN IONS TITLE=CCMSLIB00010141545 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141545 SCANS=11821 53.038601 0.306 66.010117 0.645 79.054062 0.391 81.033417 2.374 91.054047 0.318 108.044548 0.4 110.059875 0.453 110.096336 4.141 119.085526 0.329 135.068024 0.477 144.080597 0.491 148.075638 0.881 160.075928 0.313 161.083542 1.574 162.091141 0.402 163.099075 0.509 173.525757 0.568 173.532028 0.412 176.107178 15.554 177.114929 100.0 177.151123 0.575 190.086441 0.881 194.117218 0.491 204.102081 21.49 209.10495 12.235 222.11293 3.682 262.144592 0.551 295.114349 0.471 454.233582 6.168 END IONS BEGIN IONS TITLE=CCMSLIB00010141546 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141546 SCANS=11822 42.033756 0.783 53.038471 0.974 66.009834 1.939 79.054047 0.337 81.033287 4.773 91.054085 0.648 96.080818 0.359 104.049438 0.392 108.044304 0.55 110.060089 0.309 110.096268 6.384 117.069725 0.598 119.085304 0.392 134.096497 0.42 135.067886 0.612 144.080612 0.824 147.067596 0.238 148.07576 0.882 161.083557 1.266 162.091415 0.653 163.099091 0.531 176.107239 6.793 177.114975 100.0 177.151779 0.647 204.102188 3.236 209.105057 12.571 222.113098 1.304 262.144714 0.278 295.114746 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010141547 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141547 SCANS=11823 50.468826 1.683 50.471706 0.99 173.525818 1.434 176.10701 1.471 177.115448 2.029 204.101944 100.0 215.11853 1.437 222.112457 6.71 278.138977 2.551 454.233185 71.549004 END IONS BEGIN IONS TITLE=CCMSLIB00010141548 PEPMASS=454.234 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=MCE-DRUG NAME=Cenerimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 INCHIAUX=KJKKMMMRWISKRF-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141548 SCANS=11824 53.038601 0.306 66.010117 0.645 79.054062 0.391 81.033417 2.374 91.054047 0.318 108.044548 0.4 110.059875 0.453 110.096344 4.141 119.085526 0.329 135.068024 0.477 144.080597 0.491 148.075638 0.881 160.075928 0.313 161.083542 1.574 162.091141 0.402 163.099075 0.509 173.525757 0.568 176.107162 15.554 177.114914 100.0 177.151123 0.575 190.086441 0.881 194.117218 0.491 204.102066 21.49 209.104935 12.235 222.112885 3.682 262.144592 0.551 295.114349 0.471 454.233582 6.168 END IONS BEGIN IONS TITLE=CCMSLIB00010141549 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141549 SCANS=11825 41.0387 0.284 41.768147 0.059 43.017986 0.207 45.514828 0.056 50.01527 0.055 51.023003 0.742 52.018215 0.073 53.002312 0.276 53.038666 0.433 54.033962 0.078 55.017937 3.497 59.521481 0.121 62.574768 0.337 62.578957 0.265 63.022957 0.216 64.018181 0.079 65.03862 1.276 66.046379 0.12 66.520363 0.163 67.041618 0.072 67.054283 0.127 69.033539 0.09 70.028755 0.055 71.021233 0.217 71.022972 0.213 71.025452 0.178 75.022919 0.286 76.030739 0.134 77.025978 0.08 77.038605 6.449 78.033836 0.329 78.046417 0.1 79.017899 0.131 79.041695 0.07 79.05426 1.945 80.013115 0.046 80.04953 0.36 81.033554 0.207 82.028694 0.115 87.022873 0.148 89.038589 0.523 90.033958 0.098 90.046448 0.119 91.017876 0.323 91.054291 7.091 92.025681 0.104 92.03688 0.099 92.049538 0.194 92.997162 0.298 93.033569 0.16 94.028839 0.092 94.05249 0.165 95.036522 0.094 95.049179 5.774 96.04438 0.652 101.038589 0.292 102.033791 0.1 102.046402 0.12 103.041618 0.101 103.05426 0.473 104.025696 0.148 104.049522 6.691 105.033562 3.548 105.044754 0.855 105.057343 0.127 106.028885 0.143 106.065079 1.034 107.036591 0.058 107.049194 0.463 108.04451 0.09 110.015099 0.048 110.060287 0.09 111.022865 0.085 111.044014 0.155 112.039429 0.094 113.038521 0.148 114.033936 0.049 114.046509 0.113 115.054276 4.166 116.049538 1.76 116.062202 0.113 117.057358 2.851 117.069923 0.348 118.041405 0.06 118.065193 1.006 119.012856 0.224 119.024025 0.182 119.049179 0.624 120.008125 0.056 120.020668 0.16 120.031792 1.618 120.044411 0.253 120.992287 0.061 121.028481 1.835 121.039703 0.095 122.014984 0.05 122.023743 0.108 122.06012 0.305 125.038559 0.221 126.046379 1.368 127.041649 0.084 127.05423 3.528 127.057137 0.06 128.04953 5.629 128.062057 1.861 129.044724 0.593 129.057358 0.213 129.069946 0.964 130.028778 0.383 130.039978 0.223 130.052597 0.116 130.065231 1.38 131.049332 0.096 132.044495 3.312 133.028488 0.047 133.052216 1.083 134.060059 1.715 135.022873 0.06 135.031494 0.114 135.04422 0.15 136.075882 0.115 137.034546 0.125 137.038559 0.177 138.046402 0.137 139.05426 0.63 140.04953 1.798 140.062119 0.277 141.057419 0.729 141.069962 5.173 142.04158 0.088 142.065247 0.531 142.077881 0.133 143.049286 0.089 143.073074 0.331 144.044403 0.537 144.055618 0.069 144.080902 1.803 145.052231 0.832 145.064835 3.971 145.067276 0.051 146.023819 0.05 146.06012 4.214 146.06369 0.053 149.046951 0.054 149.70639 0.099 149.713837 0.143 149.71608 0.324 149.718613 0.162 149.721893 0.099 149.726791 0.085 150.046402 0.232 150.055069 1.155 151.054306 0.197 152.021591 0.064 152.049469 0.267 152.062088 2.38 153.044785 0.095 153.057327 1.405 153.069946 2.62 154.052689 0.158 154.057877 0.101 154.065186 19.138 154.077652 0.588 155.049179 1.449 155.060379 1.873 155.072998 0.636 155.085587 2.421 156.044434 0.171 156.080917 0.918 158.060196 0.146 159.031647 0.048 159.067947 0.153 160.039429 1.156 160.075638 0.063 161.038544 0.429 161.047165 0.679 162.018677 0.12 162.046417 0.539 162.054962 5.331 163.054245 4.151 163.062683 0.063 164.04953 0.89 164.062088 1.4 164.070786 0.206 165.057373 0.207 165.070038 9.358 166.065277 1.453 166.077972 0.19 167.061554 0.079 167.065475 0.183 167.07312 29.757999 167.081528 0.124 167.085678 0.415 168.044601 0.291 168.05719 0.168 168.068298 0.062 168.080978 5.449 169.052414 1.233 169.064972 0.371 169.088791 0.054 170.060181 0.526 170.09671 0.326 171.055756 0.048 172.039459 0.165 172.063278 0.059 172.076111 0.113 173.047302 0.54 173.515549 0.139 173.519348 0.208 173.522156 0.228 173.524765 0.239 173.527115 0.084 173.53389 0.105 174.046524 0.17 174.055298 0.192 175.041794 0.081 175.054352 0.054 176.049713 0.079 176.062195 0.085 176.070953 0.182 177.057526 0.315 177.07019 0.123 178.050125 1.069 178.065308 0.824 179.060532 0.478 179.07312 0.481 180.056137 0.216 180.068329 0.089 180.073853 0.051 180.080994 11.218 181.052444 0.281 181.064835 1.402 181.076187 0.493 181.088821 3.642 182.048065 0.054 182.050751 0.177 182.053009 0.102 182.060272 24.478001 182.069717 0.141 182.072815 0.07 182.084 0.155 182.096619 11.028 183.044327 0.223 183.065491 0.097 183.068085 2.705 183.080612 0.473 184.075928 0.496 186.033981 0.068 186.055191 0.289 187.041748 0.132 187.054199 0.06 188.034363 0.344 188.049576 1.152 189.04213 0.135 189.057404 1.295 189.078674 1.802 190.039932 0.056 190.049942 9.318 190.059937 0.059 190.065201 8.538 191.0578 3.053 191.061264 0.114 191.073044 12.61 191.083191 0.076 192.068268 0.102 192.080948 6.034 193.065018 0.323 193.07637 0.049 193.088821 0.677 194.060242 0.614 194.07251 0.063 194.096802 0.087 195.055664 0.145 195.068085 2.431 195.08046 0.087 196.039505 0.649 196.065063 0.054 196.075897 8.623 197.047379 0.544 197.059937 0.136 198.055161 0.25 198.091614 0.934 199.041702 0.076 200.058121 0.072 200.070908 0.087 201.057434 0.432 202.065369 0.281 203.073151 0.096 204.055725 0.055 204.06575 0.177 204.081085 0.147 205.076263 0.195 205.097763 0.051 206.045135 0.373 206.060333 0.445 206.071823 0.325 206.08139 15.365 206.096527 0.126 207.055573 0.53 207.06813 1.409 207.079346 0.446 207.091675 0.067 208.060944 0.148 208.063507 0.223 208.076004 2.7 208.087219 0.356 209.047546 0.221 209.059387 0.103 209.071182 0.568 209.083862 1.941 209.094971 0.156 210.055283 8.624 210.07962 0.095 210.091614 12.318 211.063049 0.725 211.075577 0.142 211.087128 0.063 212.049683 0.065 212.070877 0.635 212.107269 0.218 214.050278 0.229 214.065445 0.113 216.068451 0.107 217.097931 0.175 218.060272 0.09 219.068222 0.565 220.063904 0.056 220.07605 11.719 220.088562 0.054 221.060028 0.106 221.069885 0.443 221.083862 0.307 222.055359 0.658 222.066528 0.176 223.050842 0.134 223.063126 0.711 223.074097 0.085 224.034546 0.107 224.058487 0.16 224.070969 1.56 224.073364 0.191 225.089783 0.105 227.081802 0.064 228.065826 0.423 229.076645 0.09 235.063171 0.34 236.070984 6.721 236.082108 0.162 237.066147 1.378 237.078705 1.548 237.089661 0.849 237.102417 0.327 238.04306 0.046 238.050262 1.605 238.054581 0.126 238.06134 0.132 238.06778 0.139 238.072281 0.217 238.075165 0.652 238.086441 49.818001 238.097687 0.376 238.100677 0.3 238.104813 0.13 238.109009 0.105 239.081818 0.328 239.089645 0.071 239.095139 0.055 240.102234 1.095 242.081436 0.287 242.084198 0.051 244.086914 0.054 246.055023 0.151 246.102905 0.16 247.086685 0.122 248.070908 7.955 248.082214 0.056 250.050217 0.215 250.061325 0.533 250.074387 0.619 251.057983 1.179 251.06926 0.189 252.053177 0.365 252.076859 0.167 252.102402 0.124 254.081192 0.09 254.091888 0.4 255.077225 0.193 256.060791 0.502 262.061401 0.162 263.069031 0.295 264.066162 0.325 265.061127 0.662 265.074219 0.109 265.0849 0.2 265.096863 1.007 266.050079 0.078 266.055481 0.057 266.059814 0.174 266.064758 0.612 266.068268 0.754 266.074677 1.44 266.081482 82.330002 266.094757 0.32 266.098358 0.521 266.10318 0.198 266.107971 0.146 267.077026 0.452 267.085205 0.147 271.108185 0.252 275.107208 0.11 278.056519 0.203 278.10498 0.159 279.064148 0.246 280.072083 1.5 282.086487 1.031 283.072174 0.325 283.996887 0.234 284.018188 0.729 284.03299 0.564 284.057037 0.092 284.06308 0.054 284.068237 0.21 284.073517 0.683 284.077637 0.379 284.084991 0.7 284.092163 100.0 284.106934 0.452 284.110596 0.615 284.115967 0.254 284.121582 0.178 284.129059 0.092 284.151093 0.509 284.16626 0.71 284.187531 0.265 284.20755 0.146 285.095764 0.286 286.097198 0.222 298.11908 0.964 299.103088 1.625 302.093872 0.107 308.066864 2.533 309.074554 0.208 324.075317 0.055 324.097839 8.405 330.124481 0.176 340.107452 0.123 341.115753 0.105 358.118927 0.976 469.149231 0.128 563.192444 15.456 END IONS BEGIN IONS TITLE=CCMSLIB00010141550 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141550 SCANS=11826 55.01796 0.179 62.574768 0.337 62.578957 0.265 71.020355 0.217 71.025452 0.178 91.054253 0.592 95.049026 0.099 104.049576 0.176 105.033531 0.722 115.054276 0.205 118.065247 0.159 120.031677 0.106 121.028442 0.278 130.065521 0.128 132.04454 0.423 141.07016 0.18 146.060242 0.216 149.71843 0.162 150.055084 0.173 153.069916 0.26 154.065338 0.356 155.085709 0.193 156.081009 0.262 159.067963 0.153 160.039368 0.297 162.055466 0.263 165.070099 0.511 167.073212 0.629 168.081116 0.355 170.096786 0.326 173.047531 0.161 173.515549 0.139 173.519348 0.208 173.523621 0.231 173.53389 0.105 174.055542 0.192 176.070953 0.182 178.050186 0.407 180.081177 0.24 181.065186 0.416 181.089661 0.111 182.060303 1.609 182.096741 1.158 183.065491 0.097 183.067505 0.141 188.034714 0.117 189.078705 1.802 190.050156 3.093 191.057755 0.374 192.081039 1.194 195.068222 0.163 196.075974 1.757 198.09166 0.934 204.065796 0.177 206.045364 0.136 206.081528 3.85 209.085297 0.149 210.05542 2.045 210.091797 3.355 211.06192 0.125 212.070053 0.111 217.097931 0.175 220.076111 2.797 221.069702 0.443 224.058609 0.16 224.071045 0.285 224.073364 0.191 225.089783 0.105 228.065506 0.109 236.071243 1.167 237.088654 0.297 238.054581 0.126 238.086685 9.278 240.102325 1.095 242.081131 0.162 247.086426 0.122 248.070938 2.527 250.074387 0.619 251.057358 0.195 252.053162 0.365 252.102402 0.124 254.091812 0.4 255.077515 0.193 256.060913 0.274 264.067657 0.125 265.060577 0.162 265.095245 0.478 266.081879 13.625 267.077118 0.195 271.108154 0.252 275.107208 0.11 278.10498 0.159 280.072571 0.189 282.086121 1.031 283.072388 0.325 283.996887 0.234 284.018188 0.729 284.03299 0.564 284.092163 100.0 284.129059 0.092 284.151093 0.509 284.16626 0.71 284.187531 0.265 284.20755 0.146 285.095581 0.286 286.097778 0.222 298.119202 0.964 299.103119 1.625 302.093872 0.107 308.06778 0.174 324.098175 3.604 330.125153 0.176 340.107452 0.123 341.115753 0.105 358.118927 0.976 469.149231 0.128 563.192444 15.456 END IONS BEGIN IONS TITLE=CCMSLIB00010141551 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141551 SCANS=11827 55.01796 0.179 71.020355 0.217 71.025452 0.178 91.054253 0.592 95.049026 0.099 104.049576 0.176 105.033531 0.722 115.054276 0.205 118.065247 0.159 120.031677 0.106 121.028442 0.278 130.065521 0.128 132.04454 0.423 141.07016 0.18 146.060242 0.216 150.055084 0.173 153.069916 0.26 154.065338 0.356 155.085709 0.193 156.081009 0.262 159.067963 0.153 160.039368 0.297 162.055466 0.263 165.070099 0.511 167.073212 0.629 168.081116 0.355 170.096786 0.326 173.047531 0.161 173.516006 0.139 173.519318 0.208 173.523239 0.221 173.534561 0.102 174.055542 0.192 176.070953 0.182 178.050186 0.407 180.081177 0.24 181.065186 0.416 181.089661 0.111 182.060303 1.609 182.096741 1.158 183.065491 0.097 183.067505 0.141 188.034714 0.117 189.078705 1.802 190.050156 3.093 191.057755 0.374 192.081039 1.194 195.068222 0.163 196.075974 1.757 198.09166 0.934 204.065796 0.177 206.045364 0.136 206.081528 3.85 209.085297 0.149 210.05542 2.045 210.091797 3.355 211.06192 0.125 212.070053 0.111 217.097931 0.175 220.076111 2.797 221.069702 0.443 224.058609 0.16 224.071045 0.285 224.073364 0.191 225.089783 0.105 228.065506 0.109 236.071243 1.167 237.088654 0.297 238.054581 0.126 238.086685 9.278 240.102325 1.095 242.081131 0.162 247.086426 0.122 248.070938 2.527 250.074387 0.619 251.057358 0.195 252.053162 0.365 252.102402 0.124 254.091812 0.4 255.077515 0.193 256.060913 0.274 264.067657 0.125 265.060577 0.162 265.095245 0.478 266.081848 13.625 267.077118 0.195 271.108154 0.252 275.107208 0.11 278.10498 0.159 280.072571 0.189 282.086121 1.031 283.072388 0.325 283.996887 0.234 284.018188 0.729 284.03299 0.564 284.092133 100.0 284.129059 0.092 284.151093 0.509 284.16626 0.71 284.187531 0.265 284.20755 0.146 285.095581 0.286 286.097778 0.222 298.11908 0.964 299.103119 1.625 302.093872 0.107 308.06778 0.174 324.098175 3.604 330.125153 0.176 340.107452 0.123 341.115753 0.105 358.118927 0.976 469.149231 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010141552 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141552 SCANS=11828 62.574768 2.178 62.578957 1.713 149.71843 1.047 173.514999 0.74 173.523987 1.497 173.533234 0.677 284.09198 14.562 298.119843 0.666 563.192383 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141553 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141553 SCANS=11829 173.519394 3.067 266.082031 39.388 284.092773 100.0 298.11972 1.599 563.194824 1.616 END IONS BEGIN IONS TITLE=CCMSLIB00010141554 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141554 SCANS=11830 55.018002 0.179 71.020363 0.217 71.025444 0.178 91.054298 0.572 104.049538 0.176 105.033531 0.662 115.054314 0.166 118.065498 0.139 120.031441 0.106 121.02845 0.278 130.065552 0.128 132.04451 0.423 141.070084 0.131 146.060211 0.216 150.055008 0.173 153.069855 0.232 154.065277 0.356 155.085648 0.193 156.081009 0.262 159.067825 0.153 160.039322 0.297 162.055481 0.227 165.070221 0.511 167.073349 0.629 168.08136 0.355 170.096939 0.289 173.047562 0.161 173.523239 0.221 174.055557 0.192 176.070862 0.182 178.050232 0.407 180.0811 0.233 181.065201 0.416 181.089981 0.111 182.060349 1.593 182.096786 1.158 183.067505 0.141 188.034714 0.117 189.07872 1.802 190.050247 3.093 191.057541 0.374 192.081177 1.194 195.068146 0.163 196.07605 1.757 198.091751 0.934 204.065704 0.177 206.045349 0.136 206.081573 3.85 209.084351 0.149 210.05545 2.045 210.091873 3.355 211.06192 0.125 212.070007 0.111 217.097992 0.175 220.076202 2.797 221.07019 0.443 224.058609 0.16 224.073364 0.191 236.071289 1.096 237.088364 0.297 238.054581 0.126 238.086761 9.278 240.102386 1.053 242.080948 0.126 247.086426 0.122 248.071014 2.527 250.074554 0.619 251.057526 0.195 252.053482 0.365 252.102768 0.124 254.091751 0.4 255.07785 0.193 256.061157 0.274 265.060547 0.158 265.095337 0.478 266.08194 13.625 267.077911 0.195 271.108093 0.25 278.104523 0.135 280.072815 0.189 282.086121 1.031 283.072205 0.29 283.996674 0.234 284.018311 0.729 284.03302 0.564 284.092224 100.0 284.151215 0.509 284.166382 0.71 284.187958 0.265 284.207733 0.146 285.095551 0.286 286.097565 0.222 298.119263 0.964 299.10318 1.625 308.068451 0.174 324.098267 3.604 330.124237 0.176 358.119019 0.976 469.149231 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010141555 PEPMASS=563.193 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=MCE-DRUG NAME=ONO-7475 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC INCHI=InChI=1S/C32H26N4O6/c1-40-28-16-21-24(17-29(28)41-2)33-14-13-27(21)42-20-11-12-30(34-18-20)35-31(38)23-15-22-25(9-6-10-26(22)37)36(32(23)39)19-7-4-3-5-8-19/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,34,35,38) INCHIAUX=WHMMKPWGWNYYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141555 SCANS=11831 62.574768 2.178 62.578957 1.713 149.71843 1.047 173.523987 1.497 284.09198 14.562 298.119843 0.666 563.192261 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141556 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141556 SCANS=11832 40.018097 5.685 42.03371 5.407 43.017742 0.338 43.028946 0.881 44.012951 0.626 45.98711 0.134 46.994839 0.505 51.022793 0.428 52.017986 11.013 52.020844 0.301 53.002048 0.167 53.038403 0.905 55.017624 0.192 55.054039 0.272 61.010365 0.116 62.018223 1.343 65.038338 0.238 67.028763 7.615 67.033005 0.136 67.035194 0.166 68.012779 6.198 68.019302 0.148 69.008026 0.299 69.033119 0.149 69.044395 10.367 69.048904 0.209 69.051094 0.23 71.023682 0.752 81.033218 0.821 94.039665 6.117 95.016029 0.161 95.023659 38.173 95.030731 0.397 95.034622 0.657 95.037727 0.357 95.046318 0.098 109.028069 0.646 111.043411 0.128 112.031792 0.349 112.03997 0.364 112.050194 100.0 112.058517 1.808 112.064224 1.144 112.068268 0.985 112.07373 0.401 112.078751 0.199 112.083794 0.127 149.710831 0.134 149.715622 0.184 149.718262 0.16 149.720856 0.119 149.723373 0.103 173.518158 0.101 173.525375 0.099 179.965195 0.162 189.950119 0.303 207.960541 0.978 267.964264 0.163 268.09314 0.795 END IONS BEGIN IONS TITLE=CCMSLIB00010141557 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141557 SCANS=11833 40.018131 0.157 42.033752 0.406 43.017742 0.405 45.987217 0.105 46.994854 0.283 51.022781 0.512 52.018024 0.495 53.002048 0.199 53.038403 1.083 55.017624 0.23 55.054039 0.325 61.010365 0.139 62.018253 1.238 65.038338 0.285 67.028831 0.423 68.012833 0.449 69.033119 0.178 69.044441 3.165 71.023781 0.112 81.033226 0.983 94.039696 1.24 95.023727 8.802 109.028084 0.774 111.043411 0.153 112.031769 0.328 112.039963 0.406 112.050224 100.0 112.058479 1.914 112.064362 1.37 112.068192 0.957 112.073761 0.414 112.079018 0.203 173.518158 0.121 179.965195 0.194 189.950104 0.363 207.960571 1.171 267.964264 0.196 268.09314 0.951 END IONS BEGIN IONS TITLE=CCMSLIB00010141558 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141558 SCANS=11834 40.018131 0.219 42.033752 0.566 43.017742 0.564 45.987217 0.146 46.994854 0.395 51.022781 0.714 52.018024 0.689 53.002048 0.278 53.038403 1.508 55.017624 0.32 55.054039 0.453 61.010365 0.194 62.018261 1.724 65.038338 0.396 67.028831 0.589 68.012833 0.625 69.033119 0.248 69.044441 4.408 71.023781 0.156 81.033226 1.369 94.039696 1.727 95.02372 12.259 109.028091 1.078 112.031784 0.328 112.05027 100.0 112.058434 1.843 112.064377 1.276 112.068253 0.872 112.073807 0.387 112.078796 0.147 173.518158 0.168 END IONS BEGIN IONS TITLE=CCMSLIB00010141559 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141559 SCANS=11835 62.018192 0.237 95.023865 0.137 109.028046 0.262 112.031769 0.33 112.039902 0.293 112.050232 100.0 112.058586 1.919 112.064316 1.054 112.068329 0.964 112.073692 0.385 112.078979 0.204 179.965302 0.147 189.950119 0.366 207.960709 1.018 267.964264 0.197 268.09317 0.959 END IONS BEGIN IONS TITLE=CCMSLIB00010141560 PEPMASS=268.093 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=MCE-DRUG NAME=ethynylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O INCHI=InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1 INCHIAUX=JFIWEPHGRUDAJN-DYUFWOLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141560 SCANS=11836 62.018265 0.619 95.023788 0.225 109.028084 0.547 111.043411 0.153 112.031746 0.321 112.040009 0.406 112.050194 100.0 112.058395 1.914 112.064392 1.37 112.068001 0.898 112.073799 0.414 112.079178 0.185 179.965118 0.194 189.950058 0.154 207.960449 1.171 268.093018 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010141561 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141561 SCANS=11837 41.038593 2.783 46.017498 0.194 46.020008 0.202 51.022774 0.931 52.018002 0.221 53.002251 0.292 54.03368 0.767 55.054176 0.346 56.049484 0.38 57.069824 3.0 60.032318 0.187 60.035744 0.184 63.022678 0.922 65.0383 0.384 75.022614 0.37 76.030441 0.404 77.038284 0.953 78.033607 0.858 78.046089 1.616 79.054016 0.186 80.049416 0.337 87.022652 0.502 89.038284 1.057 91.053978 1.735 95.048882 0.789 102.046165 3.009 103.053963 1.007 104.049652 0.247 105.044258 0.216 108.044418 1.927 113.03833 1.019 115.054062 4.17 116.049393 0.828 116.061981 0.408 117.057236 0.746 124.039223 0.504 126.046135 0.471 127.053978 1.531 128.050354 0.501 128.061844 14.798 129.058334 0.255 129.069717 8.56 130.065048 1.745 131.049026 0.907 137.038315 0.326 138.046371 0.221 139.054169 17.886999 139.063751 0.168 140.049454 1.968 140.061783 0.251 141.057205 0.525 141.069809 5.545 145.064774 2.779 146.060501 0.263 149.710571 0.303 149.713486 0.504 149.717545 0.502 149.720306 0.4 149.722504 0.191 150.046219 0.13 151.054276 0.263 152.034271 1.714 152.062012 0.765 153.069733 2.068 154.050278 0.133 154.065109 6.528 155.048889 0.727 155.060242 1.409 155.072968 1.388 156.043671 0.147 156.056931 1.16 156.080719 53.581001 156.092422 0.326 156.110825 0.344 157.065109 0.376 157.088547 0.214 164.034012 0.201 164.048965 0.128 164.107101 0.372 165.070129 0.26 166.041306 0.271 166.065231 6.127 167.049301 0.347 167.073059 2.053 168.057053 5.514 168.080994 0.913 169.064896 2.93 169.088974 0.46 170.096542 2.898 171.080719 0.586 173.519348 0.269 173.522797 0.242 173.526093 0.289 173.528381 0.209 179.072845 0.272 180.081268 0.565 181.065109 1.496 182.060226 2.135 182.077118 0.133 182.096298 0.186 183.068024 21.426001 184.005707 0.247 184.02594 0.208 184.03714 0.641 184.044968 0.338 184.061905 0.462 184.075806 100.0 184.094833 0.203 184.106598 0.727 184.113907 0.754 184.124985 0.239 185.059906 0.392 185.083496 0.638 186.091522 0.292 193.088974 0.187 194.059952 0.963 194.072464 0.199 194.096603 0.169 195.067932 2.254 196.075775 13.332 196.091858 0.172 197.060471 0.25 197.083618 0.807 198.091476 3.777 200.070557 0.36 208.075729 0.943 208.097778 0.308 209.083694 0.731 210.055405 0.503 210.091476 0.439 211.099045 0.392 212.070358 0.342 212.105988 0.389 212.1436 29.309999 222.055679 0.287 222.128632 0.18 224.07135 0.222 225.054977 0.474 227.057907 0.903 229.073013 0.213 238.122925 2.78 239.130859 1.427 240.06572 5.795 240.081589 0.257 240.092743 0.635 240.13858 97.531998 240.16777 0.215 240.196548 0.634 242.081528 3.176 248.037842 0.72 248.107346 0.14 256.133606 0.581 266.11795 2.922 283.12088 1.243 284.128601 13.765 284.165009 0.139 285.134064 0.191 292.027954 2.111 348.090271 0.87 365.116302 3.089 END IONS BEGIN IONS TITLE=CCMSLIB00010141562 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141562 SCANS=11838 41.038662 0.919 53.002251 0.695 55.054317 0.823 56.049492 0.905 57.069912 4.985 80.049416 0.802 91.05423 1.012 108.044418 4.589 115.05426 0.945 124.039223 1.201 128.06192 2.184 129.069824 7.532 139.054291 2.232 141.069916 9.417 145.065399 0.453 149.718109 1.094 152.034271 4.082 152.061783 1.085 153.069763 4.924 154.065277 1.196 155.048904 1.09 155.072968 0.878 156.080704 66.127998 156.092346 0.775 164.034012 0.479 164.107101 0.886 166.065277 5.115 167.073105 1.755 168.057022 3.301 168.081055 1.749 169.065048 5.818 169.089615 0.57 170.096619 3.914 171.081039 1.124 173.519836 0.586 173.528076 0.461 180.081711 0.961 181.065323 1.67 182.060181 3.388 183.0681 27.601999 184.037399 0.632 184.061905 1.1 184.076019 67.676003 185.084244 0.574 186.091843 0.639 194.072464 0.474 195.067947 5.368 196.075836 31.749001 197.061066 0.499 197.083771 1.116 198.091614 5.559 200.070557 0.858 208.075684 1.413 208.097778 0.734 209.083694 1.741 210.055405 1.197 210.091553 0.945 212.143845 16.663 225.05484 1.129 227.057907 2.151 229.073013 0.507 238.123108 4.951 239.130875 3.399 240.065643 9.603 240.081589 0.612 240.138565 100.0 240.196335 0.698 242.081696 7.098 248.037842 1.715 248.107346 0.334 256.133606 1.383 266.117981 6.958 283.121002 2.961 284.128662 32.778999 284.165009 0.33 285.134064 0.455 292.027954 5.028 348.090271 2.073 365.116302 7.355 END IONS BEGIN IONS TITLE=CCMSLIB00010141563 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141563 SCANS=11839 41.038662 1.39 53.002251 1.052 55.05431 1.244 56.049492 1.369 57.06987 7.228 80.049416 1.213 91.05423 1.53 108.044327 4.593 115.05426 1.428 124.039223 1.816 128.06192 3.303 129.069824 11.391 139.054291 3.375 141.069901 14.241 145.065399 0.685 152.033981 2.566 152.061783 1.64 153.069763 7.446 154.065277 1.809 155.048904 1.648 155.072968 1.328 156.080673 100.0 156.092346 1.172 164.034012 0.724 166.065231 7.735 167.073105 2.654 168.056992 4.992 168.081055 2.645 169.064865 8.799 169.089615 0.863 170.096558 5.918 171.081009 1.7 180.081741 1.454 181.065125 2.525 182.06015 5.123 183.068024 41.740002 184.075851 42.202 194.072464 0.717 195.067947 8.117 196.07576 48.011002 197.061066 0.754 197.083511 1.596 198.091354 1.872 200.070557 1.298 208.075684 2.137 209.083694 2.633 210.055237 1.81 210.091553 1.43 212.14357 4.706 225.05484 1.707 227.057709 3.252 229.073013 0.767 238.122604 1.5 240.065536 14.521 240.138931 1.059 242.08136 2.621 256.134949 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010141564 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141564 SCANS=11840 55.054329 0.876 57.069981 6.792 108.044525 6.252 141.070084 1.13 152.0345 5.561 156.081009 9.041 164.107178 1.206 166.065994 0.48 168.057388 0.448 169.065277 4.696 170.096771 2.138 171.0811 0.819 173.528076 0.628 180.081619 0.563 181.065521 2.17 182.060455 0.521 183.068329 13.099 184.037399 0.861 184.061905 1.499 184.076172 92.198997 185.084244 0.782 186.091843 0.87 196.076141 10.843 197.084015 1.521 198.091751 7.573 208.097946 1.0 210.055618 1.276 212.143951 22.702 227.058075 0.764 238.123322 6.745 239.131012 4.63 240.066055 3.585 240.138763 100.0 242.081802 9.67 248.037872 2.337 248.107346 0.456 256.133118 1.884 266.118103 9.479 283.121185 4.034 284.128937 13.124 284.165009 0.45 292.028168 4.226 365.116058 0.626 END IONS BEGIN IONS TITLE=CCMSLIB00010141565 PEPMASS=365.117 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=MCE-DRUG NAME=bumetanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141565 SCANS=11841 57.069828 1.671 108.044197 1.001 149.718109 1.094 152.034012 1.526 156.081207 0.621 164.106949 0.415 169.065384 0.801 173.519836 0.586 181.065323 0.697 183.068069 2.816 184.075836 34.532001 196.075928 0.956 198.091293 1.462 208.097504 0.482 212.143616 4.916 227.058716 0.437 238.122742 1.45 239.130692 2.582 240.081589 0.612 240.138412 100.0 240.196335 0.698 242.081619 1.574 248.037796 1.025 266.117798 5.566 283.120789 2.778 284.128601 32.778999 285.134064 0.455 292.027832 5.028 348.090271 2.073 365.116302 7.355 END IONS BEGIN IONS TITLE=CCMSLIB00010141571 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141571 SCANS=11847 41.038456 49.868 41.040565 2.104 42.033764 1.086 56.012848 19.794001 67.053963 2.589 69.06955 100.0 69.074165 1.719 69.076302 1.893 70.028427 1.868 70.064728 1.603 84.080482 2.978 96.044228 1.802 112.075371 66.264 112.084106 1.089 119.059929 1.861 149.710037 3.074 149.717239 4.178 149.720398 2.951 149.724899 1.249 173.51767 1.217 173.523697 1.933 173.527313 1.871 173.530243 1.503 357.11496 1.379 359.093872 2.504 428.116211 3.334 513.204468 12.626 END IONS BEGIN IONS TITLE=CCMSLIB00010141572 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141572 SCANS=11848 41.038506 1.737 69.069572 54.330002 70.064766 2.384 84.080498 4.135 112.075378 100.0 112.083282 1.453 173.518951 1.445 173.523499 2.782 173.525223 2.119 173.529648 2.268 357.11496 2.08 359.093811 3.779 428.116211 5.031 513.204468 19.054001 END IONS BEGIN IONS TITLE=CCMSLIB00010141573 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141573 SCANS=11849 41.03849 3.133 69.06958 100.0 70.064743 4.388 84.080521 7.073 112.075394 67.146004 173.523087 5.121 357.11496 3.829 359.093658 5.726 428.115692 3.14 END IONS BEGIN IONS TITLE=CCMSLIB00010141574 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141574 SCANS=11850 112.075325 43.692001 173.518951 7.584 173.523911 14.046 513.204468 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141575 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141575 SCANS=11851 41.038521 1.737 69.069572 41.859001 70.064796 1.964 84.080482 4.135 112.075378 100.0 112.083282 1.453 173.525223 2.119 173.529648 2.268 359.093933 3.779 428.116394 5.031 END IONS BEGIN IONS TITLE=CCMSLIB00010141576 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141576 SCANS=11852 41.03849 4.038 69.069588 100.0 70.064781 4.705 84.080505 9.116 112.075409 62.367001 173.523407 5.744 357.11441 4.145 359.093323 7.336 428.115051 4.047 END IONS BEGIN IONS TITLE=CCMSLIB00010141577 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141577 SCANS=11853 112.075348 43.692001 173.518951 7.584 513.204407 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141578 PEPMASS=513.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2090314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141578 SCANS=11854 69.069572 40.632 84.080475 4.351 112.075356 100.0 173.525223 2.323 359.093689 4.143 428.116852 5.516 END IONS BEGIN IONS TITLE=CCMSLIB00010141579 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141579 SCANS=11855 40.018253 1.162 41.026073 0.44 42.033867 1.084 45.763996 0.152 49.519867 0.194 50.015179 0.162 51.022957 3.773 52.018208 2.477 53.00222 4.576 53.038589 1.429 54.010044 0.285 54.033836 29.268999 55.017853 0.337 56.049404 1.298 57.044739 0.265 63.022888 0.328 66.021233 3.244 68.013069 0.17 74.015114 0.222 75.022881 7.778 76.01815 0.197 76.030685 0.173 77.038528 2.261 78.033783 0.567 81.044662 1.178 82.028694 1.226 83.060234 21.222 87.02285 0.098 89.038567 0.369 90.046356 0.29 91.041672 0.112 91.054184 4.539 92.049393 0.282 95.049095 8.746 96.044334 0.731 99.023003 0.1 100.018158 0.1 100.030846 0.124 101.038536 2.167 102.033783 1.571 103.041718 0.143 103.054214 0.535 104.049477 0.209 105.04467 1.231 108.055595 0.226 109.022316 0.305 109.039566 94.766998 109.042999 1.315 109.046387 0.487 109.05085 0.147 109.056427 0.354 113.038551 0.358 114.033836 0.141 114.046494 0.195 115.041649 0.467 115.054214 2.661 116.0494 0.274 117.057312 0.548 119.049103 7.929 120.044342 1.332 121.039597 0.131 126.046448 0.353 127.041634 2.848 127.04998 0.871 128.049454 35.450001 128.051743 0.455 128.054901 0.132 129.033432 0.281 129.044693 7.403 130.039948 1.319 130.065033 0.149 132.044357 0.143 132.057022 0.238 136.007385 0.597 138.033737 0.135 140.0495 2.279 141.057327 0.542 142.052765 0.146 142.065125 0.539 143.036697 0.454 143.060562 0.163 143.072861 0.166 146.056625 0.148 146.060043 5.447 147.055267 0.59 149.01532 0.138 149.70195 0.141 149.710068 0.263 149.71225 0.241 149.715057 0.702 149.717911 0.489 149.720139 0.182 149.722519 0.123 149.72554 0.218 150.010483 0.278 152.049545 0.2 153.044724 0.788 153.057297 1.409 154.052536 0.68 154.065384 0.128 155.036713 0.324 155.050644 0.195 155.052841 0.453 155.060318 58.215 155.063736 0.219 155.067169 0.391 155.070053 0.198 156.044388 2.463 157.052322 0.266 158.060089 2.055 162.010452 0.138 163.018356 1.335 164.002182 0.134 165.010284 0.208 165.0448 0.14 166.052704 0.281 167.060577 0.396 168.068329 2.663 169.063431 0.164 169.076141 4.83 170.047562 0.362 170.060211 2.687 170.071365 0.344 170.083954 0.271 171.05542 0.268 171.068008 1.574 173.071106 0.828 173.517044 0.27 173.521713 0.38 173.52417 0.424 174.010605 0.406 178.005539 0.908 179.025955 1.368 179.060532 1.649 180.068314 1.752 181.039764 0.467 182.047638 0.606 183.045807 0.506 183.055389 70.620003 183.060257 0.131 183.064941 0.515 183.067719 0.201 184.063232 0.364 185.071167 0.164 189.021454 0.696 190.005432 0.232 190.029236 8.171 191.013306 1.107 195.055389 0.174 196.050659 0.138 196.063217 1.043 197.058411 0.458 197.071075 10.181 198.066849 1.62 198.070251 0.469 198.078857 100.0 198.121948 0.342 200.05806 0.299 201.021347 0.165 201.065964 0.578 202.029251 0.39 203.037216 0.154 206.036942 1.979 209.034897 0.245 209.058426 0.174 213.088837 0.251 215.081879 0.557 218.011627 0.251 218.017822 0.154 218.024338 44.096001 218.036469 0.266 218.071228 0.175 219.032227 1.034 220.016525 0.138 224.058029 0.522 225.053818 0.384 226.061478 0.549 231.032349 0.336 233.034607 0.358 233.036682 0.228 233.047836 45.766998 233.058594 0.213 233.061554 0.263 233.065521 0.127 240.077164 0.835 241.084564 0.379 244.003738 0.17 244.027725 0.676 251.058243 0.455 259.027222 0.253 261.030243 1.017 262.109741 0.279 276.053955 11.748 340.095856 2.786 358.106293 25.622999 END IONS BEGIN IONS TITLE=CCMSLIB00010141580 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141580 SCANS=11856 42.033836 1.804 53.038486 0.575 54.033745 5.075 56.049404 2.605 81.044563 0.668 83.060234 42.599998 109.022316 0.612 109.039536 100.0 109.047081 0.977 109.056427 0.71 127.04998 1.748 153.057236 1.136 155.060471 2.698 168.068405 1.823 169.076157 4.029 170.060303 5.217 171.068024 2.712 173.517044 0.541 173.521042 0.763 173.526077 0.719 179.025955 2.747 179.060654 1.094 180.068329 2.252 183.055557 20.952 190.029327 2.238 197.071213 9.847 198.07901 97.247002 198.121948 0.686 202.029205 0.783 206.037018 3.972 213.088837 0.504 215.082047 0.553 218.024643 22.718 219.032425 1.129 224.057831 0.815 225.054153 0.553 226.061752 0.56 233.047989 53.667999 240.077454 0.988 241.084457 0.761 244.028183 0.81 251.058243 0.914 261.030731 0.809 262.109741 0.559 276.054016 23.582001 340.095856 5.593 358.106293 51.433998 END IONS BEGIN IONS TITLE=CCMSLIB00010141581 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141581 SCANS=11857 42.033775 1.804 53.038486 0.575 54.033714 5.075 56.049324 2.605 81.044563 0.668 83.060135 31.355 109.039474 100.0 109.047081 0.977 109.056427 0.71 127.04998 1.748 153.057236 1.136 155.060471 2.698 168.068405 1.823 169.07608 4.029 170.060242 5.217 171.068024 2.712 173.521042 0.763 179.025955 2.747 179.060654 1.094 180.06839 2.252 183.055527 20.952 190.029327 2.238 197.071228 9.847 198.07901 97.247002 198.121948 0.686 202.029572 0.783 206.037109 3.972 215.082047 0.553 218.024673 22.718 219.032593 1.129 224.057831 0.815 225.054153 0.553 226.061752 0.56 233.048141 9.051 240.077454 0.988 244.028183 0.81 261.031097 0.809 262.109741 0.559 276.054108 5.454 END IONS BEGIN IONS TITLE=CCMSLIB00010141582 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141582 SCANS=11858 83.059906 11.869 109.039192 21.48 233.047516 14.344 276.05365 12.202 340.095612 10.874 358.106262 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141583 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141583 SCANS=11859 42.034008 0.71 54.033913 1.026 56.049534 1.78 83.060349 46.245998 109.022316 0.664 109.039642 100.0 169.076385 1.577 170.060776 0.739 173.517044 0.587 173.526077 0.781 180.0681 0.594 183.055862 2.409 197.071167 6.09 198.079025 84.415001 202.028687 0.607 206.036926 3.727 213.088837 0.547 218.024582 21.382999 219.032074 0.575 233.048035 58.262001 241.084457 0.826 251.058243 0.992 261.030273 0.707 276.054077 25.6 340.096375 2.756 358.10849 0.948 END IONS BEGIN IONS TITLE=CCMSLIB00010141584 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141584 SCANS=11860 42.033775 1.804 53.038486 0.575 54.033722 5.075 56.049324 2.605 81.044563 0.668 83.06015 31.355 109.03949 100.0 109.047081 0.977 109.056427 0.71 127.049965 1.748 153.057236 1.136 155.060471 2.698 168.068405 1.823 169.076141 4.029 170.060226 5.217 171.068024 2.712 179.025955 2.747 179.060654 1.094 180.06839 2.252 183.055511 20.952 190.029327 2.238 197.071213 9.847 198.07901 97.247002 198.121948 0.686 202.029572 0.783 206.037109 3.972 215.082047 0.553 218.024689 22.718 219.032593 1.129 224.057831 0.815 225.054153 0.553 226.061752 0.56 233.048126 9.051 240.077454 0.988 244.028183 0.81 261.031097 0.809 262.109741 0.559 276.054199 5.454 END IONS BEGIN IONS TITLE=CCMSLIB00010141585 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141585 SCANS=11861 83.059898 11.869 109.039139 21.48 233.04744 14.344 276.053467 12.202 340.095612 10.874 358.10614 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141586 PEPMASS=358.107 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=MCE-DRUG NAME=1079400-07-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141586 SCANS=11862 42.034008 0.71 54.033913 1.026 56.049534 1.78 83.060379 46.245998 109.022316 0.664 109.039673 100.0 169.076385 1.577 170.060776 0.739 173.526077 0.781 180.0681 0.594 183.055862 2.409 197.071182 6.09 198.079041 84.415001 202.028687 0.607 206.036926 3.727 213.088837 0.547 218.024597 21.382999 219.032074 0.575 233.048019 58.262001 241.084457 0.826 251.058243 0.992 261.030273 0.707 276.054047 25.6 340.096375 2.756 358.10849 0.948 END IONS BEGIN IONS TITLE=CCMSLIB00010141587 PEPMASS=295.108 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=MCE-DRUG NAME=ROSOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141587 SCANS=11863 48.520836 0.216 54.033875 0.685 63.022896 0.471 65.038597 0.157 78.033852 0.259 79.041649 0.533 87.022903 0.658 88.018097 0.224 89.038528 0.436 95.049149 0.37 96.044411 0.516 104.049461 1.811 111.022873 0.231 112.018112 0.194 113.038551 0.625 114.033829 0.574 114.046455 0.19 115.041695 0.2 115.054214 0.563 116.049477 1.5 117.057289 2.154 125.038597 0.271 126.046394 0.224 127.054222 0.589 128.04953 0.418 130.065079 0.285 137.038559 1.716 138.033813 0.672 138.046402 0.802 139.05423 4.987 140.049484 2.749 140.062042 1.105 141.057343 0.554 141.069916 0.278 142.05249 0.323 142.06517 0.671 143.072952 3.795 145.064789 1.088 146.059982 0.164 149.697876 0.395 149.712173 0.664 149.71373 0.5 149.715912 0.75 149.718811 0.383 149.723526 0.755 150.046387 0.295 151.054047 0.212 152.049423 0.231 152.062164 0.178 153.057358 0.548 154.065109 9.259 155.060394 0.605 155.072968 1.856 156.057114 0.201 157.0522 0.184 158.575745 0.493 163.054199 0.207 164.0495 7.215 165.0448 0.479 165.057419 1.477 166.05249 0.149 166.065216 9.237 167.060501 0.301 167.073074 4.076 168.068314 2.321 168.080917 1.442 169.064865 1.216 170.060181 0.591 172.075729 0.477 173.515991 0.516 173.521545 0.553 173.524414 0.747 173.534332 0.319 174.985519 0.437 177.057465 0.486 178.065216 0.959 179.060516 3.477 179.073013 0.165 180.080856 0.241 181.076218 2.621 182.071411 0.257 182.096664 0.265 183.067902 0.247 184.075806 0.525 187.062851 0.191 191.060471 0.79 191.073044 0.157 192.068268 14.969 192.08078 0.166 193.076141 15.583 193.088882 0.297 194.060455 0.196 194.070389 0.292 194.07341 0.646 194.075775 0.329 194.07843 0.173 194.083923 100.0 194.09227 0.464 194.094604 0.71 194.096817 0.244 194.100586 0.158 195.091751 1.187 196.075775 0.833 197.07106 0.36 203.060486 0.294 204.080841 0.191 205.076202 2.679 206.084045 1.856 207.092102 1.157 208.099625 0.245 209.107605 1.379 219.091736 0.224 220.099731 0.223 221.071182 8.226 221.10762 1.279 222.066284 0.257 222.07901 44.199001 222.091812 0.319 223.086838 18.673 223.12323 0.233 233.107742 0.272 234.078979 0.228 234.98877 0.419 236.094635 0.25 249.066513 1.74 249.102432 1.879 251.102631 0.313 251.105667 0.289 251.118027 56.598 251.130402 0.276 251.133255 0.428 267.076752 6.927 277.097687 7.27 295.108154 34.155998 END IONS BEGIN IONS TITLE=CCMSLIB00010141588 PEPMASS=295.108 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=MCE-DRUG NAME=ROSOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141588 SCANS=11864 149.697876 0.763 149.710999 1.283 149.723526 1.458 154.065155 1.086 158.575745 0.953 166.065292 2.834 167.073364 0.993 172.075699 0.774 173.515991 0.996 173.520477 1.069 173.534332 0.616 174.985519 0.843 181.076218 5.061 192.068512 1.854 193.076187 8.778 194.083923 100.0 195.091125 0.785 197.071075 0.695 205.076172 3.482 206.084091 2.046 207.092285 2.234 209.107681 2.262 221.071198 14.636 221.107712 1.321 222.079025 47.657001 223.086884 12.81 234.98877 0.809 249.066605 3.36 249.102371 3.416 251.118057 87.617996 267.076843 13.156 277.097717 14.039 295.108154 65.957001 END IONS BEGIN IONS TITLE=CCMSLIB00010141589 PEPMASS=295.108 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=MCE-DRUG NAME=ROSOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141589 SCANS=11865 149.697876 0.763 149.710999 1.283 149.723526 1.458 154.065155 1.086 166.065292 2.834 167.073364 0.993 172.075699 0.774 173.515991 0.996 173.534332 0.616 174.985519 0.843 181.076233 5.061 192.068512 1.854 193.076202 8.778 194.083969 100.0 195.091125 0.785 197.071075 0.695 205.076172 3.482 206.083923 2.046 207.092316 2.234 209.107697 2.07 221.071167 14.636 221.10791 1.321 222.079086 18.344999 223.08699 9.376 249.067657 0.856 249.102432 3.071 251.118118 5.088 267.076813 13.156 295.108124 5.73 END IONS BEGIN IONS TITLE=CCMSLIB00010141590 PEPMASS=295.108 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=MCE-DRUG NAME=ROSOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141590 SCANS=11866 173.519531 0.942 222.079086 1.109 234.98877 0.923 251.118027 100.0 277.097534 12.909 295.108093 75.278 END IONS BEGIN IONS TITLE=CCMSLIB00010141591 PEPMASS=295.108 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=MCE-DRUG NAME=ROSOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141591 SCANS=11867 158.575745 1.815 173.521194 2.035 181.076172 4.202 193.076111 2.44 194.083832 75.927002 206.084595 1.234 207.092163 1.284 209.107666 4.307 221.071304 7.211 221.1073 1.263 222.078995 90.755997 223.086792 24.395 249.066345 6.399 249.102325 6.506 251.118118 100.0 267.076904 17.815001 277.097839 26.735001 295.108307 61.058998 END IONS BEGIN IONS TITLE=CCMSLIB00010141592 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141592 SCANS=11868 42.033928 0.098 44.013065 3.018 46.065174 3.699 50.015148 0.468 51.022964 6.593 52.018177 0.076 53.00222 0.154 53.03862 0.718 54.010036 0.105 54.033813 0.291 54.046421 0.505 55.01786 0.069 57.517036 0.156 61.007259 0.101 62.015079 1.313 62.01841 0.245 63.022903 7.345 64.030724 2.403 65.038551 0.902 66.046371 1.717 67.041611 0.096 68.025734 0.071 72.04435 1.972 72.983955 0.17 74.01506 0.332 74.999626 0.13 75.022881 2.86 76.030701 0.261 77.038536 1.59 78.033745 0.147 78.046387 0.202 79.020798 0.111 79.054153 1.397 81.033485 0.079 84.983932 0.154 86.01503 0.088 87.022873 0.164 88.030746 0.104 89.03524 0.099 89.038528 39.723999 89.04113 0.512 90.033859 0.19 90.043015 0.11 90.046371 30.413 90.048988 0.426 91.054192 0.685 92.049423 0.559 93.033554 0.082 93.057259 8.328 93.059845 0.076 94.041344 0.078 95.04911 9.028 95.051834 0.103 98.015083 0.469 98.999596 1.262 99.022919 0.209 100.030701 0.112 102.046387 0.431 103.050186 0.136 103.054184 26.886 103.057259 0.321 103.060829 0.319 103.066101 0.113 105.044716 1.357 108.056992 0.153 110.999611 0.225 111.022858 0.167 111.044113 0.111 115.054192 0.221 116.049484 1.997 117.041954 0.07 117.049568 0.108 117.052383 0.383 117.057266 100.0 117.061249 1.283 117.064774 0.658 117.067879 0.136 117.072266 0.463 117.076309 0.341 118.065063 2.683 119.99929 0.093 121.007195 0.073 121.028397 0.068 122.015076 0.553 123.022873 0.303 124.030685 0.084 125.015251 4.788 125.038567 0.094 126.046379 0.625 128.026154 10.365 128.028397 0.102 128.062225 0.069 129.010162 0.933 130.065155 0.147 134.060059 3.062 137.038498 0.102 138.010452 0.073 139.005829 0.133 139.054291 0.298 140.049438 0.118 144.055664 1.082 145.064835 0.134 149.038574 0.084 149.708267 0.308 149.71431 0.23 149.716721 0.33 149.719772 0.087 149.72316 0.141 149.725266 0.113 149.730865 0.09 150.010529 0.113 150.046448 1.568 151.018417 0.45 151.054214 0.194 152.012039 0.142 152.01683 0.141 152.018936 0.397 152.026184 57.613998 152.032562 0.364 152.036484 0.557 152.048264 0.164 152.055069 0.212 152.062042 6.131 153.069885 1.209 154.065201 0.334 161.038635 0.279 162.046494 0.245 164.026321 0.971 165.034149 0.912 165.070053 0.357 166.065277 0.142 166.077911 0.183 167.072739 0.306 167.085754 0.628 168.080811 0.092 169.064865 0.131 173.523438 0.201 173.525787 0.122 173.529953 0.149 175.054398 0.082 176.062149 0.408 177.05748 0.308 177.070114 1.007 178.077896 1.089 179.07312 0.167 179.085953 0.111 180.081009 6.198 180.099258 0.111 188.02652 0.071 189.034012 0.088 192.080994 0.117 193.064911 0.112 193.08876 1.313 194.096649 5.665 195.104492 6.205 201.034378 0.219 201.057388 0.338 202.042221 0.075 202.065262 0.414 203.073074 3.896 213.046967 0.127 214.042267 0.844 215.049866 0.559 220.075974 0.276 221.083298 0.077 223.943756 0.307 228.057983 0.095 230.004456 0.159 230.019318 0.486 230.030304 0.374 230.055984 0.195 230.059906 0.547 230.062637 0.328 230.07338 74.394997 230.084213 0.288 230.08699 0.349 230.116272 0.385 230.127274 0.564 230.142593 0.189 237.034012 0.073 238.041992 3.968 256.05246 6.09 301.070007 0.167 301.110718 9.624 END IONS BEGIN IONS TITLE=CCMSLIB00010141593 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141593 SCANS=11869 44.013065 4.057 46.065174 4.973 57.516449 0.209 62.01841 0.329 72.04435 2.651 77.038383 0.349 79.020798 0.15 79.054016 1.137 89.038597 0.184 90.046112 0.184 91.054146 0.826 93.057022 0.508 95.048874 0.734 103.054108 23.445 103.061256 0.429 103.066101 0.152 116.049515 0.837 117.057167 52.876999 117.065414 0.884 117.072266 0.622 117.076309 0.458 118.064896 1.036 125.015129 1.744 128.026154 5.615 134.059952 1.969 144.055573 1.17 149.708389 0.414 152.012039 0.191 152.026169 40.058998 152.036758 0.749 152.048264 0.22 152.055069 0.285 164.026611 0.177 165.034164 0.636 167.071899 0.16 167.085724 0.372 173.523575 0.27 173.529953 0.201 177.07016 0.438 178.077744 0.591 180.081055 4.002 180.099258 0.149 193.088715 0.741 194.096664 4.246 195.104492 4.681 201.034714 0.15 203.073242 1.433 214.042587 0.353 215.049698 0.467 220.076126 0.248 223.943756 0.412 230.004456 0.213 230.019318 0.653 230.030304 0.503 230.073349 100.0 230.116272 0.518 230.127274 0.758 230.142593 0.254 238.042175 1.687 256.05246 3.455 301.070007 0.225 301.110718 12.936 END IONS BEGIN IONS TITLE=CCMSLIB00010141594 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141594 SCANS=11870 44.013012 7.672 46.065029 4.345 62.018269 0.337 72.04422 2.495 77.038383 0.66 79.020798 0.283 79.05397 2.15 89.038597 0.349 90.046112 0.349 91.054031 1.39 93.057022 0.961 95.048874 1.389 103.054039 44.339001 103.061256 0.81 103.066101 0.288 116.049515 1.583 117.057152 100.0 117.065414 1.673 117.072266 1.177 117.076309 0.867 118.064896 1.959 125.015129 3.299 128.026001 7.353 134.059952 3.724 144.055573 2.212 152.012039 0.361 152.026093 75.759003 152.036758 1.416 152.048264 0.416 152.055069 0.538 164.026611 0.334 165.034164 1.203 167.071899 0.303 167.085724 0.704 173.524506 0.511 177.07016 0.828 178.077744 1.118 180.081039 7.569 180.099258 0.281 193.088715 1.402 194.096619 8.03 195.104462 8.852 201.034714 0.284 203.073242 2.71 214.042587 0.668 215.049698 0.883 220.076126 0.468 230.073593 1.645 238.042252 3.19 256.050781 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010141595 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141595 SCANS=11871 44.013203 1.397 46.065235 5.349 62.018486 0.354 72.044403 2.851 79.054276 0.224 91.054207 0.698 103.054276 9.143 117.057541 1.405 128.02626 6.041 152.026245 39.408001 173.522522 0.257 173.525253 0.243 180.081299 0.449 194.096802 1.364 195.104523 3.117 230.004593 0.229 230.019394 0.703 230.030396 0.541 230.073425 100.0 230.116333 0.557 230.12735 0.68 230.142593 0.273 238.041748 0.327 256.052551 3.717 301.110809 1.416 END IONS BEGIN IONS TITLE=CCMSLIB00010141596 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141596 SCANS=11872 44.013168 0.413 46.065182 4.52 57.516449 0.209 72.044388 1.057 91.054199 0.826 103.054268 1.526 117.05822 0.207 128.026154 1.983 149.708389 0.414 152.026169 6.258 173.529953 0.201 195.104614 0.491 223.943756 0.412 230.004303 0.21 230.019226 0.644 230.030197 0.489 230.073257 100.0 230.116211 0.49 230.127213 0.758 256.05246 2.475 301.070007 0.225 301.110718 12.936 END IONS BEGIN IONS TITLE=CCMSLIB00010141597 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141597 SCANS=11873 44.01302 7.672 46.065029 4.345 72.044212 2.495 77.038383 0.66 79.05397 2.15 89.038597 0.349 90.046112 0.349 91.054031 1.39 93.057022 0.961 95.048874 1.389 103.054039 44.339001 103.061256 0.81 103.066101 0.288 116.049515 1.583 117.057152 100.0 117.065414 1.673 117.072266 1.177 117.076309 0.867 118.064896 1.959 125.015175 3.299 128.025986 7.353 134.059937 3.724 144.055573 2.212 152.026093 75.759003 152.036758 1.416 152.048264 0.416 152.055069 0.538 164.026611 0.334 165.034164 1.203 167.071899 0.303 167.085724 0.704 173.524734 0.362 177.07016 0.828 178.077744 1.118 180.081024 7.569 180.099258 0.281 193.088715 1.402 194.096588 8.03 195.104462 8.852 201.034714 0.284 203.073212 2.71 214.042587 0.668 215.049698 0.883 220.076126 0.468 230.073593 1.645 238.042313 3.19 256.050781 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010141598 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141598 SCANS=11874 44.013203 1.397 46.065239 5.349 72.044411 2.851 79.054276 0.224 91.054207 0.698 103.054291 9.143 117.057541 1.405 128.026276 6.041 152.02626 39.408001 173.525253 0.243 180.081299 0.449 194.096802 1.364 195.104538 3.117 230.004593 0.229 230.019394 0.703 230.030396 0.541 230.073441 100.0 230.116333 0.557 230.12735 0.68 230.142593 0.273 238.041748 0.327 256.052643 3.717 301.110809 1.416 END IONS BEGIN IONS TITLE=CCMSLIB00010141599 PEPMASS=301.11 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=MCE-DRUG NAME=Etifoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141599 SCANS=11875 44.013168 0.413 46.065205 4.52 57.516449 0.209 72.044388 1.057 91.054199 0.826 103.054268 1.526 117.05822 0.207 128.026184 1.983 149.708389 0.414 152.026184 6.258 195.104614 0.491 230.004303 0.21 230.019226 0.644 230.030197 0.489 230.073257 100.0 230.116211 0.49 230.127213 0.758 256.052521 2.475 301.070007 0.225 301.110657 12.936 END IONS BEGIN IONS TITLE=CCMSLIB00010141600 PEPMASS=338.15 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=MCE-DRUG NAME=Voxelotor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141600 SCANS=11876 42.033875 0.113 50.015137 0.358 51.022945 6.681 52.030766 0.07 53.038593 2.021 54.033859 0.077 55.017887 0.079 63.022911 0.196 65.038574 0.149 67.041618 0.099 68.049393 0.225 74.015045 0.125 75.022881 0.186 76.018135 0.068 76.030701 0.254 77.038528 3.722 78.033791 0.592 79.021049 0.103 79.041595 0.062 80.049522 0.109 81.03347 0.131 87.022903 0.058 88.018143 0.062 89.038574 0.092 90.033859 0.117 91.041679 0.253 91.054184 0.304 92.049438 0.089 93.057289 0.058 95.049095 23.990999 95.051872 0.301 96.04435 2.442 101.038597 0.046 102.033897 0.042 102.046364 1.726 103.029045 0.042 103.041771 0.068 103.050171 0.086 103.054161 16.496 103.057892 0.159 104.049438 5.046 105.044685 3.513 108.044388 0.042 110.059898 0.114 114.033844 2.492 115.041618 0.073 117.044724 0.124 117.05719 0.37 118.052528 1.174 118.06501 0.546 119.049141 0.218 120.044441 0.07 122.060005 0.299 128.049454 2.213 129.044708 0.337 129.057327 0.208 130.039932 0.052 130.04155 0.159 130.05275 0.179 130.059128 0.243 130.065094 41.967999 130.067459 0.879 130.070602 0.326 130.074066 0.064 130.077438 0.043 130.087891 0.268 131.060333 8.318 131.06279 0.122 131.066116 0.045 131.069489 0.125 132.044418 0.463 132.068085 0.407 134.060135 0.076 135.055298 0.097 137.954224 0.104 139.038864 0.083 141.044815 0.65 142.052551 0.428 145.075974 0.766 146.060089 1.252 146.083817 0.051 147.055496 0.044 149.071136 0.085 149.712616 0.065 149.7155 0.22 149.718384 0.079 156.055725 0.262 157.063553 0.479 158.040207 0.492 158.047546 0.362 158.054871 0.054 158.059158 0.149 158.06134 0.218 158.063583 0.659 158.071259 100.0 158.078979 0.601 158.081192 0.249 158.083405 0.063 158.090027 0.066 158.095352 0.777 158.101715 0.702 158.110947 0.226 158.119476 0.165 159.055374 1.636 159.074646 0.041 159.078735 0.19 159.091721 0.074 160.087006 0.284 169.076126 0.062 173.523178 0.133 173.526413 0.067 185.107483 0.051 186.102722 2.847 199.954391 0.082 200.118408 10.693 201.126022 0.227 296.103485 0.433 338.149994 1.405 END IONS BEGIN IONS TITLE=CCMSLIB00010141601 PEPMASS=338.15 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=MCE-DRUG NAME=Voxelotor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141601 SCANS=11877 77.038597 0.315 79.021049 0.126 95.048996 0.83 102.046463 0.148 103.054108 6.462 104.049385 0.598 105.044594 0.176 117.057091 0.305 118.052475 0.582 118.064812 0.271 128.049408 1.427 130.041977 0.195 130.065094 34.543999 130.087891 0.327 131.060318 10.168 131.069489 0.153 132.068085 0.498 137.954224 0.128 139.038864 0.101 141.044739 0.253 142.052444 0.329 145.076035 0.936 146.060074 1.129 149.071106 0.103 157.063522 0.527 158.040207 0.602 158.047546 0.443 158.071243 100.0 158.095352 0.949 158.101715 0.858 158.110947 0.276 158.119476 0.202 159.055344 1.362 159.078735 0.232 160.087143 0.326 173.52269 0.162 186.102798 3.481 199.954391 0.1 200.118423 13.072 201.126022 0.277 296.103485 0.53 338.149994 1.717 END IONS BEGIN IONS TITLE=CCMSLIB00010141602 PEPMASS=338.15 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=MCE-DRUG NAME=Voxelotor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141602 SCANS=11878 77.038597 0.679 79.021049 0.272 95.048996 1.789 102.046463 0.319 103.054108 13.936 104.049385 1.29 105.044594 0.379 117.057091 0.657 118.052475 1.255 118.064812 0.584 128.049408 3.079 130.041977 0.42 130.065094 74.501999 130.087891 0.706 131.060318 21.929001 131.069489 0.329 132.068085 1.073 137.954224 0.275 139.038864 0.218 141.044739 0.545 142.052444 0.71 145.076019 2.019 146.060074 2.435 149.071106 0.223 157.063522 1.137 158.07132 100.0 158.10199 0.737 159.055344 2.937 159.078964 0.501 160.087219 0.703 186.102875 7.507 200.11911 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010141603 PEPMASS=338.15 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=MCE-DRUG NAME=Voxelotor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141603 SCANS=11879 130.064987 1.962 131.060364 0.165 145.076141 0.2 158.040192 0.493 158.071167 100.0 158.095139 0.949 158.101562 0.858 158.110519 0.271 158.119904 0.202 159.078308 0.121 160.086853 0.096 173.521667 0.127 186.102722 2.083 199.954391 0.1 200.118393 2.602 201.126205 0.273 296.10376 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010141604 PEPMASS=338.15 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=MCE-DRUG NAME=Voxelotor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141604 SCANS=11880 130.065216 0.275 158.040207 0.675 158.047546 0.497 158.071274 100.0 158.095764 0.57 158.101761 0.691 158.111359 0.31 158.11879 0.14 173.523483 0.182 186.102692 1.111 200.118423 14.661 201.125854 0.311 296.103302 0.594 338.149994 1.926 END IONS BEGIN IONS TITLE=CCMSLIB00010141605 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141605 SCANS=11881 41.038628 0.535 43.029114 1.063 43.054306 0.131 50.015106 0.579 51.02293 3.978 54.009998 0.18 54.02124 0.744 55.01783 0.178 55.029045 0.2 55.054153 0.798 56.036877 0.152 56.049477 3.022 58.065113 1.277 62.015076 0.445 63.022873 4.141 65.038513 41.138 65.041153 0.168 66.021194 0.285 67.029007 0.358 68.049377 0.221 72.080597 0.44 80.024239 0.423 81.032043 0.834 82.039886 0.212 83.060333 0.118 89.038506 0.134 91.049774 0.172 91.054123 100.0 91.056801 1.11 91.059792 0.799 91.06234 0.107 91.064377 0.744 91.067192 0.489 92.024223 0.373 93.044617 0.148 94.039932 0.129 95.060333 0.164 96.042915 0.134 104.024292 0.201 105.04467 0.148 106.027336 0.161 106.064919 0.326 107.035149 1.655 108.042969 7.943 108.055305 0.113 109.050819 1.235 119.035141 0.708 120.055557 0.777 121.050804 1.341 122.071175 0.361 123.053848 0.527 132.055679 0.111 133.038193 1.574 133.050751 0.131 134.046051 3.288 135.05394 0.552 137.0457 0.625 146.046082 3.132 147.066406 1.979 149.082062 1.184 149.699509 0.112 149.708908 0.142 149.713364 0.357 149.715805 0.571 149.721497 0.191 149.725266 0.169 150.064774 17.936001 151.072586 0.929 160.061691 0.289 163.072647 3.134 173.515869 0.2 173.521927 0.338 173.524475 0.357 173.526627 0.101 173.531219 0.222 174.077469 5.822 175.072845 0.64 175.097961 0.109 176.092941 0.233 177.088135 0.767 177.101334 0.319 189.088501 0.674 191.093704 0.204 191.103928 33.676998 191.111877 0.143 191.114227 0.193 191.11676 0.13 191.128723 0.111 192.091568 0.221 192.111801 9.289 193.083176 0.44 193.119781 0.914 199.097794 0.819 203.104355 0.301 205.119781 2.165 217.119965 1.442 219.135925 0.227 224.093246 2.521 231.13559 1.44 233.130127 0.33 233.151199 22.832001 234.159256 1.63 235.131134 0.745 239.104233 0.505 241.119919 12.016 245.15126 0.313 246.159561 0.323 247.166977 0.268 266.141663 0.229 282.159332 0.4 283.166901 15.345 295.167572 1.559 313.177917 2.654 337.21463 0.645 355.12088 0.433 355.223907 59.400002 355.306152 0.349 355.327057 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010141606 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141606 SCANS=11882 55.054153 1.267 65.03849 1.481 72.080597 0.698 91.054031 100.0 91.059906 1.268 91.064377 1.181 91.067192 0.776 106.064766 0.517 134.046417 0.471 135.054001 0.876 146.046173 0.293 150.064758 8.859 151.07251 0.906 163.072647 3.318 173.515869 0.317 173.521835 0.536 173.525848 0.417 173.531219 0.353 174.077927 0.3 175.07312 1.015 176.092941 0.371 177.087509 0.691 177.101807 0.507 189.088501 1.069 191.103989 11.698 192.091568 0.351 192.111877 9.432 193.083221 0.699 193.119995 0.978 199.09758 0.641 203.104355 0.478 205.119766 3.435 217.119965 2.288 219.135925 0.359 224.092896 1.158 231.13559 2.285 233.130127 0.525 233.151291 36.237 234.159256 2.587 235.131134 1.183 239.104202 0.801 241.120071 19.07 245.15126 0.496 246.159561 0.513 247.166977 0.425 266.141663 0.363 282.15976 0.621 283.167389 13.872 295.167572 2.474 313.177917 4.212 337.21463 1.024 355.12088 0.687 355.223907 94.272003 355.306152 0.554 355.327057 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010141607 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141607 SCANS=11883 55.05418 1.267 65.038498 1.481 72.080597 0.698 91.054039 100.0 91.059906 1.268 91.064377 1.181 91.067192 0.776 106.064766 0.517 134.046417 0.471 135.054001 0.876 146.046173 0.293 150.064743 8.859 151.072495 0.906 163.072556 3.318 173.515869 0.317 173.521652 0.503 173.531219 0.353 174.077927 0.3 175.07312 1.015 176.092941 0.371 177.087509 0.691 177.101639 0.507 189.088501 1.069 191.103928 11.698 192.111725 4.691 193.083221 0.699 199.09758 0.641 203.104813 0.277 205.119705 2.364 217.119736 1.804 219.134995 0.29 224.09288 1.158 231.135284 1.519 233.151123 21.753 235.131027 0.426 239.104202 0.801 241.119797 7.236 283.167297 0.892 295.167328 0.447 313.176788 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010141608 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141608 SCANS=11884 91.05378 1.093 173.525848 0.442 233.150803 2.269 234.159103 0.921 283.166626 3.06 313.177338 1.767 337.213593 0.619 355.12088 0.728 355.223846 100.0 355.306152 0.588 355.327057 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010141609 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141609 SCANS=11885 55.054085 0.708 65.038483 0.742 91.054016 100.0 91.059898 1.002 150.06485 4.246 151.07254 1.189 163.072906 2.05 173.522003 0.858 177.102051 0.601 191.104279 4.205 192.091568 0.562 192.111938 15.093 193.119995 1.564 203.10408 0.765 205.119812 5.497 217.120132 3.662 219.136688 0.575 224.092941 0.809 231.135803 3.657 233.130127 0.839 233.151428 57.987 234.159317 4.14 235.131165 1.892 241.120178 30.516001 245.15126 0.795 246.159561 0.82 247.166977 0.68 266.141663 0.581 282.15976 0.994 283.167572 22.198 295.167603 3.959 313.178223 6.741 337.21521 1.638 355.225189 8.218 END IONS BEGIN IONS TITLE=CCMSLIB00010141610 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141610 SCANS=11886 55.05418 1.267 65.038498 1.481 72.080597 0.698 91.054047 100.0 91.059906 1.268 91.064377 1.181 91.067192 0.776 106.064766 0.517 134.046417 0.471 135.054001 0.876 146.046173 0.293 150.064728 8.859 151.072495 0.906 163.072556 3.318 173.515869 0.317 173.531219 0.353 174.077927 0.3 175.07312 1.015 176.092941 0.371 177.087509 0.691 177.101639 0.507 189.088501 1.069 191.103912 11.698 192.11171 4.691 193.083221 0.699 199.09758 0.641 203.104813 0.277 205.119705 2.364 217.119736 1.804 219.134995 0.29 224.09288 1.158 231.135284 1.519 233.151077 21.753 235.131027 0.426 239.104202 0.801 241.11972 7.236 283.167297 0.892 295.167328 0.447 313.176788 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010141611 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141611 SCANS=11887 91.05378 1.093 233.150803 2.269 234.159103 0.921 283.166626 3.06 313.177338 1.767 337.213593 0.619 355.12088 0.728 355.223816 100.0 355.306152 0.588 355.327057 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010141612 PEPMASS=355.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roscovitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 INCHIAUX=BTIHMVBBUGXLCJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141612 SCANS=11888 55.054085 0.708 65.038483 0.742 91.054016 100.0 91.059898 1.002 150.06485 4.246 151.07254 1.189 163.072906 2.05 173.522003 0.858 177.102051 0.601 191.104279 4.205 192.091568 0.562 192.111954 15.093 193.119995 1.564 203.10408 0.765 205.119812 5.497 217.120132 3.662 219.136688 0.575 224.092941 0.809 231.135803 3.657 233.130127 0.839 233.151428 57.987 234.159317 4.14 235.131165 1.892 241.120178 30.516001 245.15126 0.795 246.159561 0.82 247.166977 0.68 266.141663 0.581 282.15976 0.994 283.167603 22.198 295.167603 3.959 313.178314 6.741 337.21521 1.638 355.225342 8.218 END IONS BEGIN IONS TITLE=CCMSLIB00010141613 PEPMASS=371.16 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=MCE-DRUG NAME=Apabetalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141613 SCANS=11889 41.238651 1.476 41.240868 2.221 50.015121 0.201 51.022953 1.226 52.030777 0.291 53.002209 0.968 53.038609 0.22 63.022823 0.192 65.038567 1.533 68.99707 0.9 69.033485 0.452 79.041626 0.335 79.054169 0.212 80.049461 1.17 81.03347 0.469 81.057213 0.153 82.041405 0.167 87.022789 0.195 91.018013 0.165 91.054207 0.777 92.049454 0.287 93.069878 0.25 94.028694 0.508 95.012741 6.865 95.036507 0.187 95.049126 0.602 106.004951 0.291 107.036552 0.371 108.020576 0.628 108.04438 0.641 109.028404 0.466 109.052208 0.464 110.03624 1.664 110.060036 0.26 111.044014 0.917 118.065094 0.724 119.012764 0.9 119.049133 0.384 120.044319 0.261 120.056946 0.154 121.028297 0.177 121.039688 0.157 121.064766 0.18 122.023659 2.711 122.036232 0.448 122.060135 0.403 123.007553 0.231 123.031563 0.167 124.03936 0.164 125.059723 0.301 135.031525 2.081 135.043488 0.28 136.039352 1.997 137.038574 0.147 137.047226 0.86 138.031158 8.684 138.054993 0.211 139.054184 0.268 140.034134 0.285 140.049469 0.28 146.059982 0.177 147.031387 0.153 147.067841 0.305 148.039215 0.351 148.07576 4.796 149.023376 0.394 149.059784 1.893 149.70575 0.25 149.712341 0.229 149.713852 0.722 149.71608 0.989 149.718674 0.296 149.723251 0.226 150.055084 0.641 153.042175 0.695 154.049881 1.321 155.070236 0.164 161.034515 0.172 162.091507 0.428 163.054428 0.163 164.049515 0.324 165.03392 0.167 165.042191 47.433998 165.05751 0.201 165.069962 0.194 166.049988 0.651 166.052567 0.155 166.065186 0.432 167.06041 0.155 167.073166 0.177 168.06842 0.275 173.521606 0.365 173.524246 0.497 173.526459 0.297 173.529053 0.467 178.050049 0.196 179.081879 0.749 180.065781 6.359 182.044769 0.207 183.052826 2.632 191.045181 0.249 205.061111 0.996 210.091522 0.694 212.094543 0.16 222.078995 0.282 223.062759 0.186 223.086716 0.247 224.094894 0.163 225.066055 0.506 227.081741 0.156 236.094696 0.214 238.073914 0.241 239.081772 0.862 240.089569 1.078 240.102127 3.548 242.081528 0.157 243.076675 0.168 250.073929 0.341 251.081558 0.64 252.089417 0.469 253.060867 0.232 253.097321 1.608 254.105225 0.542 255.113129 0.625 264.089508 0.262 265.097565 1.219 267.076721 1.797 267.112823 0.698 268.084534 2.314 269.092499 2.868 269.128571 0.468 271.108002 0.887 279.077026 0.426 279.11322 2.103 280.084442 0.179 280.121246 0.421 281.092499 1.707 282.100372 2.246 283.108154 18.049 284.115814 0.398 284.119232 1.108 284.128296 0.377 294.100586 0.523 296.079376 0.45 297.088623 0.693 297.123779 17.027 298.131592 4.926 299.139709 2.586 309.123962 0.782 310.095245 0.324 311.103058 7.699 312.11084 12.373 325.118591 2.639 326.092316 0.268 326.126343 44.333 327.134125 46.993999 356.136261 0.558 371.160187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141614 PEPMASS=371.16 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=MCE-DRUG NAME=Apabetalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141614 SCANS=11890 41.238651 1.476 41.240868 2.221 91.054184 0.283 95.04924 0.278 122.023888 1.617 122.060326 0.301 135.031693 2.081 135.042816 0.28 136.03952 1.963 137.047363 0.707 138.031357 4.482 148.039185 0.351 148.075928 4.226 149.059875 1.893 150.055267 0.622 153.042953 0.335 154.050201 0.535 162.091568 0.428 165.042328 47.433998 166.049866 0.402 173.520172 0.352 173.529053 0.467 179.08194 0.749 180.065887 6.359 183.053131 2.023 205.061264 0.996 240.102402 3.165 251.081207 0.279 255.11322 0.625 265.0979 1.219 267.112427 0.698 268.084747 0.811 269.092621 2.868 269.128265 0.468 271.108063 0.887 279.077332 0.426 279.113373 2.103 280.121552 0.421 281.093231 0.434 282.101105 1.955 283.10849 18.049 284.119232 1.108 294.100861 0.523 296.079437 0.274 297.089905 0.693 297.124084 17.027 298.131897 4.926 299.139771 2.586 309.123993 0.782 310.095642 0.324 311.103241 7.699 312.111023 12.373 325.118744 2.639 326.092316 0.268 326.126434 44.333 327.134216 46.993999 356.136261 0.558 371.160187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141615 PEPMASS=371.16 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=MCE-DRUG NAME=Apabetalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141615 SCANS=11891 91.054184 0.596 95.04924 0.586 122.023888 3.408 122.060326 0.634 135.031693 4.387 135.042816 0.591 136.03952 4.138 137.047363 1.49 138.031357 9.449 148.039185 0.739 148.075943 8.91 149.059921 3.991 150.055267 1.311 153.042953 0.706 154.050201 1.128 162.091568 0.903 165.042358 100.0 166.049866 0.847 173.520172 0.742 179.08194 1.579 180.065918 13.407 183.053177 4.264 205.061478 2.099 240.102417 6.672 251.081207 0.587 255.11322 1.318 265.0979 2.569 267.112427 1.472 268.084747 1.709 269.092682 6.047 269.128265 0.987 271.108368 1.87 279.077332 0.897 279.113373 4.433 280.121552 0.887 281.093231 0.914 282.100861 4.123 283.108551 38.049999 284.118042 2.337 294.100983 1.103 296.079437 0.578 297.089905 1.461 297.124146 35.896999 298.132019 10.385 299.140411 2.925 309.124451 1.358 310.095642 0.683 311.103363 16.232 312.111145 17.76 325.118988 5.564 326.092316 0.564 326.126678 29.379999 327.134399 21.632999 371.161041 0.579 END IONS BEGIN IONS TITLE=CCMSLIB00010141616 PEPMASS=371.16 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=MCE-DRUG NAME=Apabetalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141616 SCANS=11892 41.238651 1.476 41.240868 2.221 326.126648 0.871 327.134064 1.686 371.160187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141617 PEPMASS=371.16 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=MCE-DRUG NAME=Apabetalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141617 SCANS=11893 148.075836 0.878 149.059647 0.826 165.042221 21.752001 173.529053 0.995 180.065796 5.853 183.052917 0.78 205.060699 0.773 240.10228 0.758 269.092438 1.809 271.107483 1.018 282.102142 1.041 283.108276 10.55 284.12088 1.673 294.100647 0.691 297.123779 6.494 298.131744 9.048 299.139404 5.503 309.123627 1.663 311.103058 9.131 312.110931 26.33 325.118317 2.899 326.126373 94.338997 327.134186 100.0 356.136261 1.188 371.160126 32.525002 END IONS BEGIN IONS TITLE=CCMSLIB00010141618 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141618 SCANS=11894 41.038513 1.745 42.033848 27.368 43.04171 1.268 44.049442 23.113001 44.051647 1.082 51.02298 0.606 52.030792 1.557 53.00227 0.471 53.038628 1.099 54.010063 0.188 54.033592 0.735 56.0494 2.098 57.057251 2.883 58.065018 5.629 62.963135 0.468 65.038589 0.66 66.046394 0.264 67.041298 0.801 67.054276 0.44 68.049316 29.899 68.053535 0.773 68.055611 0.637 70.065048 32.933998 70.068649 0.617 71.072891 8.495 72.08062 2.578 74.015099 2.08 75.022926 7.854 77.038559 0.218 78.033806 0.455 79.041641 2.428 79.054062 0.389 80.049309 0.563 82.06501 82.189003 82.067368 0.477 82.070351 1.57 82.0737 1.37 82.076263 0.769 83.072868 0.948 84.080688 4.604 84.983948 0.637 86.963219 0.883 93.033516 0.389 93.057358 0.442 94.041306 1.074 94.065109 16.089001 95.049149 1.02 95.073013 0.614 96.044411 1.052 96.080643 2.905 103.054298 0.182 105.069839 0.474 108.983986 4.894 109.991905 0.261 110.091866 0.406 110.096413 83.330002 110.099937 0.838 110.102898 0.798 110.999649 1.448 111.04409 0.505 111.104279 0.441 112.007439 2.905 125.01519 0.348 126.994629 0.334 128.002457 0.395 129.010132 4.461 132.960541 3.84 133.064789 0.732 138.994553 0.514 139.005798 3.982 144.960678 0.539 146.976273 3.15 149.696548 0.214 149.700089 0.229 149.703888 0.451 149.707642 0.541 149.712296 0.859 149.713898 0.63 149.716049 0.804 149.718857 0.932 149.723434 0.581 149.727249 0.494 149.731125 0.386 149.738449 0.205 149.745834 0.213 153.010193 0.792 160.955673 3.172 162.971222 0.716 168.033813 1.786 172.96701 2.138 173.520599 0.499 173.523727 0.469 173.526169 0.46 174.971405 17.988001 200.98703 0.412 203.002823 6.498 232.029388 21.413 271.991486 0.593 272.005981 0.528 272.060883 100.0 272.129425 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010141619 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141619 SCANS=11895 41.038475 1.745 42.033768 18.364 42.035835 0.762 43.041656 0.413 44.049431 23.113001 44.051647 1.082 54.033592 0.735 56.049358 2.098 57.05724 2.883 58.065018 5.629 62.963089 0.468 67.041298 0.801 67.054298 0.407 68.049301 29.899 68.053535 0.773 68.055611 0.637 70.064995 32.933998 70.069229 0.617 71.072777 2.96 72.080566 2.578 79.054062 0.389 80.049232 0.563 82.06498 82.189003 82.070351 1.57 82.0737 1.37 82.076263 0.769 83.072868 0.948 84.080673 4.604 94.064972 5.581 95.073021 0.614 96.080643 2.905 110.096352 46.210999 110.103203 0.798 111.104279 0.441 112.007401 0.913 128.002502 0.395 129.009979 2.677 132.960526 3.84 133.064819 0.732 139.005722 2.583 146.976257 3.15 149.717697 0.436 153.010193 0.792 160.955673 3.172 162.971176 0.716 168.033829 1.786 172.967117 1.45 173.519974 0.499 173.526169 0.46 174.971512 7.278 203.002869 3.404 232.02948 15.538 271.991486 0.593 272.005981 0.528 272.060883 100.0 272.129425 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010141620 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141620 SCANS=11896 41.038475 2.442 42.033733 25.700001 42.035835 1.067 43.041656 0.579 44.049362 32.346001 44.051647 1.515 54.033592 1.028 56.049294 2.937 57.057129 3.21 58.06493 7.877 62.963089 0.654 67.041298 1.121 68.04921 41.841999 68.053535 1.082 68.055611 0.891 70.064873 35.909 70.069374 0.863 71.072708 4.142 72.08049 3.608 79.054062 0.545 80.049232 0.788 82.06485 100.0 82.070587 2.198 82.073486 1.917 82.076187 1.072 84.080505 2.843 94.064873 7.81 96.080505 3.548 110.096207 3.988 112.007401 1.277 128.002502 0.553 129.009979 3.746 132.960526 5.375 133.064819 1.024 139.005722 3.615 146.976257 4.409 153.010193 1.109 160.955582 4.44 162.971176 1.002 168.033707 1.602 172.967117 2.029 174.971527 8.796 END IONS BEGIN IONS TITLE=CCMSLIB00010141621 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141621 SCANS=11897 42.033928 3.898 44.049541 15.971 56.049507 1.106 57.057335 3.508 58.065151 4.61 67.054298 0.495 68.049454 22.285999 70.065094 40.070999 70.069016 0.522 71.072891 2.087 72.080849 0.852 82.065102 100.0 82.070114 1.697 82.074005 1.147 82.076347 0.936 83.072868 1.154 84.080765 5.602 94.065117 4.367 95.073021 0.747 96.080757 3.535 110.096428 56.226002 110.102844 0.971 111.104385 0.516 160.955994 1.01 168.03389 2.173 173.525589 0.482 174.971527 8.856 203.00293 4.142 232.029541 18.905001 272.061035 68.987 END IONS BEGIN IONS TITLE=CCMSLIB00010141622 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141622 SCANS=11898 42.033813 0.474 44.049465 3.118 57.057209 0.79 58.064976 0.853 68.049324 3.293 70.064964 7.908 82.064934 22.183001 82.070229 0.396 84.080635 1.745 94.064987 0.608 96.08065 0.82 110.096237 23.268 110.103943 0.383 111.104172 0.441 149.717697 0.436 168.03392 0.411 173.526672 0.46 174.971436 1.606 203.002762 1.587 232.029343 7.802 271.991486 0.593 272.005981 0.528 272.060822 100.0 272.129425 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010141623 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141623 SCANS=11899 42.033802 12.779 44.049419 23.389 58.065063 6.086 68.049278 33.049999 70.064926 47.174 82.064926 100.0 110.096146 16.096001 173.519974 8.122 174.971313 10.402 END IONS BEGIN IONS TITLE=CCMSLIB00010141624 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141624 SCANS=11900 41.038475 2.442 42.033733 25.700001 42.035835 1.067 42.036823 0.742 43.041656 0.579 44.049358 32.346001 44.051647 1.515 44.0527 0.743 54.033592 1.028 56.049294 2.937 57.057129 3.21 58.06493 7.877 62.963089 0.654 67.041298 1.121 68.04921 41.841999 68.053535 1.082 68.055611 0.891 70.064873 35.909 70.069374 0.863 71.072708 4.142 72.08049 3.608 79.054062 0.545 80.049232 0.788 82.06485 100.0 82.070587 2.198 82.073486 1.917 82.076187 1.072 84.080505 2.843 94.064873 7.81 96.080505 3.548 110.096207 3.988 112.007401 1.277 128.002502 0.553 129.009979 3.746 132.960526 5.375 133.064819 1.024 139.005722 3.615 146.976257 4.409 153.010193 1.109 160.955582 4.44 162.971176 1.002 168.033707 1.602 172.967117 2.029 174.971527 8.796 END IONS BEGIN IONS TITLE=CCMSLIB00010141625 PEPMASS=272.06 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=MCE-DRUG NAME=Clorgiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 INCHIAUX=BTFHLQRNAMSNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141625 SCANS=11901 42.033813 0.474 44.049465 3.118 57.057209 0.79 58.064976 0.853 68.049324 3.293 70.064972 7.908 82.064941 22.183001 82.070229 0.396 84.080635 1.745 94.064987 0.608 96.08065 0.82 110.096252 23.268 110.103943 0.383 111.104172 0.441 168.03392 0.411 173.526672 0.46 174.971436 1.606 203.002762 1.587 232.029358 7.802 271.991486 0.593 272.005981 0.528 272.060791 100.0 272.129425 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010141626 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141626 SCANS=11902 41.026096 1.269 42.010117 0.205 42.033913 0.211 43.029171 0.293 44.025738 0.201 52.018234 5.892 53.026054 10.62 54.010056 0.219 54.033894 0.345 55.017811 0.25 55.041721 0.324 57.033222 0.641 63.010372 2.686 64.018204 0.519 65.026031 2.629 65.238487 0.257 65.241035 0.214 66.021278 0.842 70.028763 0.129 77.013435 2.374 79.029076 2.826 80.036896 10.325 80.038986 0.174 82.052528 0.258 83.047729 0.902 85.028297 0.257 90.021255 1.395 92.036903 0.305 94.040161 0.125 106.039986 0.587 107.043488 0.519 107.045494 0.143 107.047783 95.235001 107.051109 1.131 107.053307 0.376 110.058624 1.426 117.029724 0.106 117.032181 8.462 118.040031 0.253 133.050858 0.176 134.052704 0.347 134.05864 82.853996 134.061325 1.015 134.06398 0.984 134.066223 0.225 134.068665 0.692 135.042801 0.194 147.066269 0.522 149.045807 2.582 149.711853 0.184 149.715485 0.82 149.718552 0.221 149.72287 0.164 150.053741 0.11 173.518326 0.749 173.521652 0.237 173.52504 0.384 173.528778 0.332 173.53624 0.274 243.936874 0.552 260.897888 0.438 260.942139 0.295 260.946716 0.64 260.950531 0.486 260.963257 100.0 260.976196 0.529 260.979584 0.677 261.029327 0.575 261.94751 0.23 393.005554 3.886 END IONS BEGIN IONS TITLE=CCMSLIB00010141627 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141627 SCANS=11903 55.017757 0.292 57.033222 0.75 65.238487 0.301 83.047562 0.379 85.028297 0.301 107.047493 11.61 110.058304 0.481 117.031837 0.633 134.058395 50.175999 134.068848 0.809 147.066269 0.611 149.045685 0.795 173.518326 0.877 173.525711 0.431 173.528778 0.389 173.53624 0.321 243.936646 0.349 260.897888 0.513 260.963287 100.0 261.029327 0.673 393.005554 4.548 END IONS BEGIN IONS TITLE=CCMSLIB00010141628 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141628 SCANS=11904 55.017757 0.583 57.033222 1.494 83.047562 0.756 85.028297 0.599 107.047493 23.139 110.058304 0.958 117.031837 1.261 134.058395 100.0 134.068848 1.613 147.066269 1.217 149.045685 1.584 173.517868 0.775 173.525711 0.86 243.936646 0.695 260.96347 96.063004 END IONS BEGIN IONS TITLE=CCMSLIB00010141629 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141629 SCANS=11905 65.238266 0.295 134.058441 1.171 173.517258 0.289 173.519516 0.466 260.897888 0.513 260.963165 100.0 261.029327 0.673 393.005402 0.543 END IONS BEGIN IONS TITLE=CCMSLIB00010141630 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141630 SCANS=11906 65.238708 0.367 173.517899 1.069 173.528778 0.474 173.53624 0.391 260.963348 100.0 393.005585 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010141631 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141631 SCANS=11907 55.017757 0.583 57.033222 1.494 83.047562 0.756 85.028297 0.599 107.047493 23.139 110.058304 0.958 117.031837 1.261 134.05838 100.0 134.068848 1.613 147.066269 1.217 149.045685 1.584 173.525711 0.86 243.936646 0.695 260.96347 96.063004 END IONS BEGIN IONS TITLE=CCMSLIB00010141632 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141632 SCANS=11908 65.238266 0.295 134.058441 1.171 173.517258 0.289 260.897888 0.513 260.963165 100.0 261.029327 0.673 393.005402 0.543 END IONS BEGIN IONS TITLE=CCMSLIB00010141633 PEPMASS=393.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=5-Iodotubercidin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WHSIXKUPQCKWBY-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141633 SCANS=11909 65.238708 0.367 173.528778 0.474 260.963318 100.0 393.005585 5.546 END IONS BEGIN IONS TITLE=CCMSLIB00010141634 PEPMASS=411.155 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=MCE-DRUG NAME=Darusentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 INCHIAUX=FEJVSJIALLTFRP-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141634 SCANS=11910 40.018257 0.216 40.124336 0.263 41.026073 2.294 42.010075 0.164 42.033916 0.403 43.041733 0.108 44.013165 0.367 44.04953 0.237 45.033577 0.428 47.049225 0.113 51.022953 0.188 54.033882 1.132 55.017879 1.377 56.049557 0.339 57.033527 0.334 58.028774 3.364 59.049183 0.112 63.022896 0.181 65.01342 1.076 68.013092 10.439 68.997124 2.809 69.008331 0.171 69.020912 0.453 69.992332 0.13 70.028725 0.315 71.036575 0.26 71.060402 1.775 72.044426 0.283 77.038567 0.403 81.044739 0.795 82.028755 0.829 83.012749 0.418 83.02401 2.989 85.015854 0.203 87.022942 0.227 89.038589 0.155 91.054237 0.719 93.008362 1.728 93.070053 0.499 95.049171 0.646 98.015007 0.108 98.023666 0.109 99.018883 0.158 99.031494 0.622 100.039345 12.812 101.010704 0.142 102.04644 0.114 103.054222 0.286 104.049538 1.034 105.033554 3.796 109.039764 0.373 110.023659 0.253 111.022881 0.117 112.026787 0.188 113.034584 0.142 114.055298 0.259 115.05423 0.455 118.065155 0.343 125.03463 4.169 126.018654 0.673 126.04641 0.108 127.05024 0.293 128.061951 0.163 129.057358 0.114 130.065186 0.131 137.059891 0.308 139.050339 6.679 139.054245 0.433 140.049561 0.111 142.037537 1.151 142.065186 0.188 145.06488 0.273 146.059937 0.16 149.713531 0.3 149.715866 0.817 149.718063 0.109 150.046463 0.964 151.005859 0.146 151.05423 0.26 152.062088 2.311 157.030472 0.55 157.037415 0.517 157.050934 0.25 157.053192 0.75 157.060837 100.0 157.068405 0.619 157.070541 0.205 157.072708 0.156 157.090988 0.267 161.038727 0.31 162.046494 0.449 163.054321 1.961 164.049347 0.175 164.062164 0.819 165.070053 6.237 166.077942 7.918 167.085876 0.519 169.06488 0.422 173.523743 0.374 173.526047 0.317 173.529358 0.236 174.04657 0.199 176.062332 1.346 177.057236 0.103 177.070206 1.821 178.042084 0.327 178.065582 0.167 178.068878 0.137 178.078079 49.698002 179.001099 0.35 179.060272 0.11 179.073364 0.168 179.085815 22.996 180.080872 0.107 181.101044 0.195 186.046463 0.157 187.054398 0.723 188.049652 0.273 188.062302 0.206 189.057266 0.211 189.069962 0.708 191.072845 0.656 191.085602 0.208 192.080917 0.31 193.065079 0.71 193.088943 0.62 194.072922 4.016 195.080719 0.186 202.086655 0.164 203.073181 0.131 204.081207 1.264 205.08902 0.357 206.096664 0.311 207.091843 0.888 207.104477 0.2 211.11203 0.18 216.081146 0.385 217.088943 0.307 218.096756 0.179 219.068375 0.429 220.075912 0.19 220.112778 0.591 221.107452 0.11 222.115799 0.109 229.076263 0.151 230.084183 0.176 232.075867 0.311 233.084106 0.334 234.091797 0.548 236.107315 0.371 237.079102 1.006 237.09137 0.15 243.068008 0.165 244.075912 0.289 245.083908 0.342 247.087097 0.144 248.107452 0.781 249.103058 0.197 250.110626 0.351 255.101562 0.229 258.079254 0.133 260.070953 0.331 261.078644 1.394 261.102783 0.113 262.110382 0.137 275.082092 0.282 276.102203 0.74 290.105621 1.143 301.097778 0.12 305.128967 1.203 317.092712 1.704 318.100098 0.303 333.123535 5.59 335.044159 0.252 335.115143 0.222 335.139069 41.330002 335.16272 0.157 361.118164 13.869 379.128906 8.715 END IONS BEGIN IONS TITLE=CCMSLIB00010141635 PEPMASS=411.155 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=MCE-DRUG NAME=Darusentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 INCHIAUX=FEJVSJIALLTFRP-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141635 SCANS=11911 54.033932 0.224 56.04966 0.221 58.028793 1.105 68.013138 4.763 68.997162 1.645 71.060417 0.904 72.044518 0.346 81.044823 0.645 82.028763 0.762 83.012634 0.237 83.024094 1.15 91.054237 0.878 93.008461 0.455 93.070053 0.61 95.049217 0.79 100.039413 15.656 103.054123 0.239 104.049637 0.794 105.033585 4.639 109.040031 0.218 114.055527 0.316 115.054161 0.266 125.034775 3.524 126.018814 0.652 137.059891 0.377 139.050507 5.452 142.037888 1.093 145.064926 0.333 152.062531 0.261 157.030472 0.672 157.037415 0.632 157.060974 100.0 157.090988 0.326 165.070267 2.36 166.078171 6.634 167.085999 0.635 173.524933 0.427 173.529358 0.289 176.062714 0.239 177.070404 2.226 178.042084 0.4 178.078217 60.731998 179.001404 0.339 179.086014 28.101999 181.100937 0.238 191.071579 0.296 192.080917 0.287 193.06543 0.504 193.089188 0.68 194.073135 3.245 195.080795 0.227 204.081512 1.234 205.089417 0.255 206.096573 0.327 207.091217 0.332 216.081284 0.394 219.068756 0.378 220.113434 0.632 232.075455 0.225 233.084686 0.342 234.091965 0.438 236.107437 0.358 237.079514 1.229 245.084167 0.377 248.107895 0.401 249.103943 0.229 250.11087 0.342 255.101562 0.279 260.071045 0.405 261.078552 0.791 275.082306 0.344 290.106079 1.146 305.130676 0.348 317.093292 1.761 333.124634 1.014 335.044159 0.308 335.139069 50.507 361.118408 9.636 379.128906 10.65 END IONS BEGIN IONS TITLE=CCMSLIB00010141636 PEPMASS=411.155 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=MCE-DRUG NAME=Darusentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 INCHIAUX=FEJVSJIALLTFRP-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141636 SCANS=11912 105.03363 0.98 137.059662 0.732 157.060959 100.0 157.090988 0.634 179.001221 0.658 179.085968 9.903 333.123749 0.64 335.139587 71.389999 361.118835 18.715 379.129456 4.517 END IONS BEGIN IONS TITLE=CCMSLIB00010141637 PEPMASS=411.155 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=MCE-DRUG NAME=Darusentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 INCHIAUX=FEJVSJIALLTFRP-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141637 SCANS=11913 54.033932 0.224 56.04966 0.221 58.028793 1.105 68.013138 4.763 68.997162 1.645 71.060417 0.904 72.044518 0.346 81.044823 0.645 82.028763 0.762 83.012634 0.237 83.024094 1.15 91.054237 0.878 93.008461 0.455 93.070053 0.61 95.049217 0.79 100.039413 15.656 103.054123 0.239 104.049637 0.794 105.0336 4.639 109.040031 0.218 114.055527 0.316 115.054161 0.266 125.034775 3.524 126.018814 0.652 137.059952 0.265 139.050507 5.452 142.037888 1.093 145.064926 0.333 152.062531 0.261 157.030472 0.672 157.037415 0.632 157.06105 100.0 165.070267 2.36 166.078171 6.634 167.085999 0.635 173.524933 0.427 176.062714 0.239 177.070404 2.226 178.042084 0.4 178.078217 60.731998 179.001602 0.304 179.08606 28.101999 181.100937 0.238 191.071579 0.296 192.080917 0.287 193.06543 0.504 193.089188 0.68 194.073135 3.245 195.080795 0.227 204.081512 1.234 205.089417 0.255 206.096573 0.327 207.091217 0.332 216.081284 0.394 219.068756 0.378 220.113434 0.632 232.075455 0.225 233.084686 0.342 234.091965 0.438 236.107437 0.358 237.079514 1.229 245.084167 0.377 248.107895 0.401 249.103943 0.229 250.11087 0.342 260.071045 0.405 261.078552 0.791 275.082306 0.344 290.106079 1.146 305.130676 0.348 317.093292 1.761 333.124908 1.014 END IONS BEGIN IONS TITLE=CCMSLIB00010141638 PEPMASS=411.155 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=MCE-DRUG NAME=Darusentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 INCHIAUX=FEJVSJIALLTFRP-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141638 SCANS=11914 105.033394 0.9 137.060089 0.686 157.060745 48.111 173.529358 0.572 179.085526 3.287 255.101562 0.553 335.044159 0.61 335.138702 100.0 361.11792 16.572001 379.128784 21.087 END IONS BEGIN IONS TITLE=CCMSLIB00010141639 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sograzepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 INCHIAUX=YDZYKNJZCVIKPP-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141639 SCANS=11915 41.038651 0.41 43.017883 0.755 57.06982 20.759001 69.069756 0.702 80.049194 0.399 96.044365 0.348 105.044579 1.38 106.064964 1.442 108.068176 0.388 110.060074 0.384 117.057144 0.336 118.065102 1.067 123.091431 1.747 139.054184 0.203 145.052063 1.068 146.060059 0.629 149.07077 2.112 149.703827 0.163 149.711121 0.378 149.713287 0.62 149.715958 1.234 149.720139 0.255 149.722321 0.163 149.727051 0.263 166.065277 0.819 167.073013 2.6 173.521149 0.585 173.523834 0.67 173.526276 0.415 176.10675 0.62 179.060532 0.239 181.076019 0.897 182.083801 1.595 192.068283 0.842 192.138199 0.142 193.076126 2.705 194.083939 11.912 195.091751 13.78 205.075317 0.437 206.071426 31.281 206.084076 0.155 207.079193 48.306 208.065338 0.359 208.087051 6.203 209.07106 0.417 209.094925 6.464 218.071182 0.421 220.087265 3.684 221.071548 1.204 221.095016 12.799 222.078995 5.879 222.102966 3.36 223.086563 0.423 224.082108 6.82 227.118195 1.417 230.117645 2.329 234.102768 0.626 235.074265 0.469 235.097778 0.356 236.08226 1.43 247.097977 0.619 248.082047 1.486 249.089813 1.306 249.115219 0.389 250.097687 2.136 251.082382 0.508 252.114426 0.337 259.097229 0.565 261.139252 0.384 263.154755 0.395 278.091827 0.712 279.148651 0.477 290.166046 0.148 291.137054 0.596 304.144562 1.095 305.152222 1.015 306.1604 52.242001 307.145416 0.851 307.168396 0.201 308.175842 1.219 309.15976 0.365 316.14447 0.347 322.15506 0.787 333.170929 0.998 334.155243 28.688 351.081238 0.759 351.140625 1.483 351.182007 100.0 377.161011 1.025 482.219025 0.965 499.246307 4.296 END IONS BEGIN IONS TITLE=CCMSLIB00010141640 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sograzepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 INCHIAUX=YDZYKNJZCVIKPP-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141640 SCANS=11916 41.038651 0.41 43.017876 0.755 57.069813 20.759001 69.069733 0.702 80.049194 0.399 96.044327 0.348 105.044579 1.38 106.064964 1.442 110.060074 0.384 117.057144 0.336 118.065102 1.067 123.091324 1.747 145.052063 1.068 146.060059 0.629 149.07077 2.112 167.072983 2.6 173.520721 0.585 173.525467 0.63 176.10675 0.62 181.07605 0.897 182.083801 1.595 193.07608 2.705 194.083923 9.593 195.091751 13.78 205.075317 0.437 206.071411 31.281 207.079193 48.306 208.065338 0.359 208.087051 6.203 209.07106 0.417 209.094925 6.464 218.071182 0.421 220.087326 3.684 221.071548 1.204 221.095016 12.799 222.078995 5.879 222.102997 3.36 223.086563 0.423 224.082123 6.82 227.118195 1.417 230.117599 2.329 234.102768 0.626 235.074265 0.469 235.097778 0.356 236.08226 1.43 247.097977 0.619 248.082047 1.486 249.089813 1.306 249.115219 0.389 250.097702 2.136 251.082382 0.508 252.114426 0.337 259.097229 0.565 261.139252 0.384 263.154755 0.395 278.091827 0.712 279.148651 0.477 291.137054 0.596 304.144562 1.095 305.152222 1.015 306.160431 52.242001 307.145416 0.851 308.175964 0.907 309.15976 0.365 316.14444 0.347 322.155151 0.787 333.171051 0.886 334.155518 28.688 351.081238 0.759 351.140625 1.483 351.182068 100.0 377.161011 1.025 482.219025 0.965 499.246307 4.296 END IONS BEGIN IONS TITLE=CCMSLIB00010141641 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sograzepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 INCHIAUX=YDZYKNJZCVIKPP-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141641 SCANS=11917 41.038651 0.785 43.017876 1.446 57.069828 39.736 69.069733 1.344 80.049194 0.764 96.044327 0.665 105.044579 2.641 106.064964 2.759 110.060074 0.735 117.057144 0.643 118.065102 2.043 123.091537 3.345 145.052063 2.044 146.060059 1.204 149.070892 4.043 167.072983 4.977 173.525467 1.206 176.10675 1.186 181.07605 1.716 182.083801 3.054 193.07608 5.178 194.083923 18.362 195.091751 26.377001 205.075317 0.837 206.071442 59.877998 207.079193 92.464996 208.065338 0.687 208.087051 11.873 209.07106 0.799 209.094925 12.374 218.071182 0.806 220.087326 7.052 221.071548 2.305 221.095016 24.499001 222.078995 11.254 222.102997 6.431 223.086563 0.811 224.082123 13.054 227.118195 2.712 230.117828 4.033 234.102768 1.199 235.074265 0.897 235.097778 0.681 236.08226 2.738 247.097977 1.184 248.082047 2.844 249.089813 2.5 249.115219 0.745 250.097687 4.088 251.082382 0.972 252.114426 0.645 259.097229 1.082 261.139252 0.735 263.154755 0.756 278.091827 1.364 279.148651 0.914 291.137054 1.14 304.144562 2.096 305.152222 1.942 306.1604 100.0 307.145416 1.629 308.175781 1.022 322.155151 1.506 334.155304 3.752 END IONS BEGIN IONS TITLE=CCMSLIB00010141642 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sograzepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 INCHIAUX=YDZYKNJZCVIKPP-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141642 SCANS=11918 123.091553 1.262 173.521149 0.585 230.118057 0.825 306.161377 1.575 333.172058 0.475 334.156158 14.48 351.081238 0.759 351.140625 1.483 351.182373 100.0 377.160858 0.945 482.219452 0.965 499.246338 4.296 END IONS BEGIN IONS TITLE=CCMSLIB00010141643 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sograzepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 INCHIAUX=YDZYKNJZCVIKPP-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141643 SCANS=11919 57.06934 1.119 123.09079 1.954 149.07016 0.64 173.520203 0.76 206.07045 1.207 207.07901 1.463 230.117233 3.616 250.097733 0.905 306.160431 9.086 308.176086 1.409 309.15976 0.567 316.14444 0.539 333.170502 1.376 334.155212 44.546001 351.18161 100.0 377.161163 1.591 482.218506 1.225 499.246124 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010141644 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141644 SCANS=11920 42.033916 1.901 44.025761 0.103 44.049564 1.616 46.065201 2.998 50.911671 0.172 51.022991 0.079 52.018223 0.382 53.026058 0.234 53.03862 0.341 54.033875 1.409 55.017876 2.004 55.029106 0.22 55.041687 0.288 55.054283 0.683 55.798573 1.141 55.802128 1.42 56.037006 0.181 56.049522 1.777 57.044865 0.165 58.028851 0.171 58.065186 4.476 65.038597 0.084 66.033844 2.939 67.029083 0.463 67.041649 0.621 67.054352 0.202 68.049477 5.856 69.044762 0.649 69.057297 4.457 70.028748 0.102 70.065125 7.0 71.060371 13.225 71.064301 0.213 72.04438 6.337 72.080795 0.415 73.076004 0.539 75.022873 0.103 80.013077 0.181 80.049461 1.34 81.044746 1.779 81.057259 0.613 82.028709 0.479 82.065147 14.139 82.070068 0.222 83.060387 0.946 83.072952 0.348 84.080795 50.123001 84.085831 0.809 84.089981 0.647 84.092598 0.422 85.076073 0.548 92.0495 0.08 93.044739 13.798 93.047363 0.149 93.057167 0.203 94.052582 12.286 94.05529 0.18 94.065132 2.351 95.06041 2.282 96.044403 0.371 96.06823 2.148 96.080765 0.54 97.076103 1.429 98.096535 0.286 99.091698 0.354 100.075752 17.958 100.082146 0.299 106.052773 0.27 107.049309 2.125 107.060432 5.936 107.069069 0.188 108.04464 0.211 108.068298 0.437 108.08091 0.169 109.07608 100.0 109.083267 1.452 109.09362 0.796 109.098663 0.306 110.060051 0.171 110.083939 0.556 111.055344 0.181 111.073395 0.234 111.091751 59.702 111.105782 0.642 111.109726 0.48 113.107468 0.641 115.054222 0.122 119.060577 0.217 120.06842 0.202 121.076149 1.361 122.07151 0.387 122.083961 0.403 123.091766 1.52 124.087051 0.788 125.019691 0.177 125.071045 15.572 125.107422 0.641 126.055038 0.265 126.079002 0.255 127.086624 0.217 128.070786 0.869 134.071579 0.447 135.0793 1.964 135.091736 0.523 136.03923 1.545 136.087082 0.812 137.070938 0.277 137.094879 0.757 137.107529 0.749 138.102707 1.157 140.118225 0.25 146.071533 0.447 148.087128 1.848 149.041946 0.251 149.095016 3.064 149.713257 0.158 149.715515 0.724 149.718018 0.116 150.102798 4.51 151.110703 0.362 152.081909 0.807 152.118484 5.573 153.066025 5.17 153.126236 0.346 154.134094 6.427 155.030289 0.177 155.082077 0.207 161.09549 0.223 162.103287 0.187 163.097931 0.376 164.118637 0.618 165.113602 0.413 171.076874 0.769 173.003479 0.177 173.021347 6.835 173.518021 0.23 173.521667 0.165 173.52533 0.3 173.531174 0.211 175.074173 0.382 175.098389 0.264 176.10614 1.67 177.113892 0.656 178.121658 1.207 182.084015 0.194 183.092743 0.213 191.129608 0.927 193.145187 4.297 194.153168 0.274 195.092499 0.254 197.10788 0.436 198.102615 0.239 198.124283 1.001 204.100891 0.406 210.102661 0.209 212.118912 1.623 213.126373 0.405 226.134476 0.285 227.130051 0.641 236.020081 1.703 239.129883 0.199 241.145599 1.394 253.146194 0.25 268.155853 0.168 270.172424 1.584 278.079712 2.172 279.087616 0.945 283.180023 0.195 284.187805 0.226 285.195862 0.375 287.187683 0.26 304.083374 0.211 305.090485 0.647 332.077393 0.545 370.116608 0.329 371.124146 0.275 372.132935 0.208 384.132355 0.257 385.136475 0.746 386.148285 0.49 399.144714 1.256 400.151367 0.438 401.160004 0.242 413.159393 0.635 414.167419 1.618 415.174713 0.463 428.170349 4.151 429.155334 0.342 440.164886 0.209 442.186401 0.376 443.19693 0.179 456.201233 3.289 458.216644 5.924 502.032837 0.469 502.066589 0.369 502.205597 65.907997 502.344788 0.32 502.379303 0.509 503.210266 0.216 END IONS BEGIN IONS TITLE=CCMSLIB00010141645 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141645 SCANS=11921 42.034004 0.776 44.049576 1.616 46.065205 2.998 50.911671 0.172 53.03867 0.199 54.03389 1.409 55.017891 1.247 55.029106 0.22 55.041676 0.178 55.054291 0.683 55.798573 1.141 55.802128 1.42 56.037033 0.181 56.049526 1.777 57.044865 0.165 58.028912 0.171 58.065186 4.476 66.033913 0.486 67.029091 0.463 67.041656 0.547 67.054352 0.202 68.049492 5.856 69.044762 0.649 69.057304 4.457 70.065125 7.0 71.060371 13.225 71.064301 0.213 72.04438 6.337 72.080811 0.415 73.076004 0.539 80.049484 1.34 81.044762 1.779 81.057236 0.613 82.028694 0.479 82.065147 14.139 82.070068 0.222 83.060394 0.946 83.072952 0.348 84.080795 50.123001 84.085831 0.809 84.089981 0.647 84.092598 0.422 85.076073 0.548 93.044815 3.465 93.057129 0.203 94.052628 10.952 94.065147 2.351 95.06044 2.282 96.044403 0.371 96.068253 2.148 96.080765 0.54 97.076111 1.429 98.096535 0.286 99.091698 0.354 100.07576 17.958 100.082146 0.299 106.052773 0.27 107.049309 2.125 107.060432 5.936 107.069069 0.188 108.044914 0.211 108.068298 0.437 108.08091 0.169 109.076088 100.0 109.083267 1.452 109.09362 0.796 109.098663 0.306 110.060051 0.171 110.083954 0.556 111.055397 0.181 111.073395 0.234 111.091766 59.702 111.105782 0.642 111.109726 0.48 113.107468 0.641 119.060577 0.217 120.06842 0.202 121.076149 1.361 122.07151 0.387 122.083961 0.403 123.091766 1.52 124.08709 0.788 125.07106 15.572 125.10743 0.641 126.055038 0.265 126.079002 0.255 127.086624 0.217 128.070786 0.869 134.071579 0.447 135.0793 1.964 135.091736 0.523 136.039124 0.33 136.087082 0.812 137.070938 0.277 137.094879 0.757 137.107529 0.749 138.102707 1.157 140.118225 0.25 146.071533 0.447 148.087128 1.848 149.042038 0.178 149.095016 3.064 150.102798 4.51 151.110703 0.362 152.081909 0.807 152.118484 5.573 153.066025 5.17 153.126236 0.346 154.134109 6.427 155.030289 0.177 155.082077 0.207 161.09549 0.223 162.103287 0.187 163.097931 0.376 164.118637 0.618 165.113602 0.413 171.076874 0.769 173.003479 0.177 173.021362 6.835 173.518021 0.23 173.526337 0.266 173.531174 0.211 175.074173 0.382 175.098389 0.264 176.10614 1.67 177.113892 0.656 178.121658 1.207 182.084015 0.194 183.092743 0.213 191.129608 0.927 193.145187 4.297 194.153168 0.274 195.092499 0.254 197.10788 0.436 198.102615 0.239 198.124283 1.001 204.100891 0.406 210.102661 0.209 212.118912 1.623 213.126373 0.405 226.134476 0.285 227.130051 0.641 236.020554 0.409 239.129883 0.199 241.145599 1.394 253.146194 0.25 268.155853 0.168 270.172455 1.584 278.079712 2.172 279.087616 0.945 283.180023 0.195 284.187805 0.226 285.195862 0.375 287.187683 0.26 304.083374 0.211 305.090485 0.647 332.077393 0.545 370.116608 0.329 371.124146 0.275 372.132935 0.208 384.132355 0.257 385.136475 0.746 386.148285 0.49 399.144714 1.256 400.151367 0.438 401.160004 0.242 413.159393 0.635 414.167419 1.618 415.174713 0.463 428.17038 4.151 429.155334 0.342 440.164886 0.209 442.186401 0.376 443.19693 0.179 456.201233 3.289 458.216797 5.924 502.032837 0.469 502.066589 0.369 502.205597 65.907997 502.344788 0.32 502.379303 0.509 503.210266 0.216 END IONS BEGIN IONS TITLE=CCMSLIB00010141646 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141646 SCANS=11922 42.034004 0.776 44.049576 1.616 46.065205 2.998 50.911671 0.172 53.03867 0.199 54.03389 1.409 55.017891 1.247 55.029106 0.22 55.041676 0.178 55.054291 0.683 56.037033 0.181 56.049526 1.777 57.044865 0.165 58.028912 0.171 58.065186 4.476 66.033913 0.486 67.029091 0.463 67.041656 0.547 67.054352 0.202 68.049492 5.856 69.044762 0.649 69.057304 4.457 70.065125 7.0 71.060371 13.225 71.064301 0.213 72.04438 6.337 72.080811 0.415 73.076004 0.539 80.049484 1.34 81.044762 1.779 81.057236 0.613 82.028694 0.479 82.065147 14.139 82.070068 0.222 83.060394 0.946 83.072952 0.348 84.080795 50.123001 84.085831 0.809 84.089981 0.647 84.092598 0.422 85.076073 0.548 93.044815 3.465 93.057129 0.203 94.052628 10.952 94.065147 2.351 95.06044 2.282 96.044403 0.371 96.068253 2.148 96.080765 0.54 97.076111 1.429 98.096535 0.286 99.091698 0.354 100.07576 17.958 100.082146 0.299 106.052773 0.27 107.049309 2.125 107.060432 5.936 107.069069 0.188 108.044914 0.211 108.068298 0.437 108.08091 0.169 109.076088 100.0 109.083267 1.452 109.09362 0.796 109.098663 0.306 110.060051 0.171 110.083954 0.556 111.055397 0.181 111.073395 0.234 111.091766 59.702 111.105782 0.642 111.109726 0.48 113.107468 0.641 119.060577 0.217 120.06842 0.202 121.076149 1.361 122.07151 0.387 122.083961 0.403 123.091766 1.52 124.08709 0.788 125.07106 15.572 125.10743 0.641 126.055038 0.265 126.079002 0.255 127.086624 0.217 128.070786 0.869 134.071579 0.447 135.0793 1.964 135.091736 0.523 136.03894 0.276 136.087082 0.812 137.070938 0.277 137.094879 0.757 137.107529 0.749 138.102707 1.157 140.118225 0.25 146.071533 0.447 148.087128 1.848 149.042038 0.178 149.095016 3.064 150.102798 4.51 151.110703 0.362 152.081909 0.807 152.118484 5.573 153.066025 5.17 153.126236 0.346 154.134125 6.427 155.030289 0.177 155.082077 0.207 161.09549 0.223 162.103287 0.187 163.097931 0.376 164.118637 0.618 165.113602 0.413 171.076874 0.769 173.003479 0.177 173.021362 6.835 173.518021 0.23 173.526337 0.266 175.074173 0.382 175.098389 0.264 176.10614 1.67 177.113892 0.656 178.121658 1.207 182.084015 0.194 183.092743 0.213 191.129608 0.927 193.145187 4.297 194.153168 0.274 195.092499 0.254 197.10788 0.436 198.102615 0.239 198.124283 1.001 204.100891 0.406 210.102661 0.209 212.118912 1.623 213.126373 0.405 226.134476 0.285 227.130051 0.641 236.020569 0.409 239.129883 0.199 241.145599 1.394 253.146194 0.25 268.155853 0.168 270.172455 1.584 278.079712 2.172 279.087616 0.945 283.180023 0.195 284.187805 0.226 285.195862 0.375 287.187683 0.26 305.090485 0.647 370.116608 0.329 371.124146 0.275 372.132935 0.208 384.132355 0.257 385.136475 0.746 386.148285 0.49 399.144714 1.256 400.151367 0.438 401.160004 0.242 413.159393 0.635 414.167419 1.618 415.174713 0.463 428.17038 4.151 429.155334 0.342 440.164886 0.209 442.186401 0.376 443.19693 0.179 456.201233 3.289 458.216827 5.924 502.208771 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141647 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141647 SCANS=11923 55.798573 1.732 55.802128 2.155 136.039078 0.477 173.531174 0.32 332.077393 0.827 458.215851 1.46 502.032837 0.711 502.066589 0.559 502.205566 100.0 502.344788 0.485 502.379303 0.772 503.210266 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010141648 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141648 SCANS=11924 84.080688 37.396999 109.075981 100.0 111.091576 69.633003 136.039322 40.675999 154.133881 35.016998 236.020523 40.407001 304.083374 26.0 458.217896 82.213997 502.206238 30.302999 END IONS BEGIN IONS TITLE=CCMSLIB00010141649 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141649 SCANS=11925 42.033985 0.776 44.04958 1.616 46.065216 2.767 50.911671 0.172 53.03867 0.199 54.033886 1.401 55.017902 1.195 55.029079 0.22 55.054306 0.681 56.049538 1.777 58.028912 0.171 58.065201 4.476 66.033928 0.417 67.029068 0.397 67.041687 0.544 67.054451 0.202 68.049507 5.856 69.044762 0.622 69.05732 4.357 70.06514 7.0 71.060394 13.225 71.064117 0.196 72.044418 6.337 72.080841 0.375 73.076035 0.529 80.049484 1.34 81.044792 1.66 81.057304 0.613 82.028702 0.395 82.065178 13.389 82.069946 0.201 83.060387 0.946 83.073006 0.348 84.080818 50.123001 84.085724 0.763 84.092735 0.418 85.07605 0.476 93.044838 3.336 93.056999 0.191 94.052643 10.952 94.06517 2.333 95.060471 2.278 96.044434 0.371 96.068275 2.148 96.080818 0.532 97.076149 1.429 98.096672 0.286 99.091843 0.354 100.07579 17.958 106.052925 0.27 107.049332 2.125 107.060463 5.936 107.069077 0.184 108.068474 0.437 108.08091 0.169 109.076118 100.0 109.093811 0.706 109.09832 0.249 110.083916 0.464 111.091797 59.702 111.109863 0.48 113.10746 0.641 119.060669 0.217 120.06842 0.202 121.076172 1.361 122.071632 0.32 122.084129 0.359 123.091789 1.52 124.08712 0.715 125.071106 15.572 125.107391 0.468 126.055161 0.229 126.078957 0.245 127.086632 0.217 128.070862 0.869 134.071594 0.407 135.079376 1.964 135.091766 0.502 136.087112 0.812 137.070892 0.239 137.094971 0.757 137.107559 0.732 138.102768 1.157 140.118454 0.247 146.071518 0.305 148.087128 1.722 149.095062 3.064 150.102844 4.505 151.110748 0.362 152.082001 0.807 152.118515 5.573 153.066086 5.17 153.126068 0.346 154.13414 6.427 155.082077 0.207 161.095428 0.223 162.103287 0.187 163.098053 0.29 164.118759 0.618 165.113678 0.322 171.076935 0.769 173.021408 6.835 173.518021 0.23 175.074326 0.217 175.098465 0.245 176.106201 1.598 177.113892 0.642 178.121704 0.93 183.092743 0.213 191.129608 0.927 193.145233 4.259 194.152954 0.274 195.092499 0.254 197.107971 0.436 198.102844 0.239 198.124359 1.001 204.100861 0.406 210.102676 0.209 212.118958 1.374 213.126343 0.405 226.134659 0.285 227.130051 0.639 236.020798 0.219 239.129883 0.199 241.145691 1.094 270.172577 1.53 278.079834 2.172 279.08783 0.945 283.180115 0.185 284.187012 0.201 285.196503 0.375 287.187622 0.26 305.090607 0.621 370.115997 0.299 371.12381 0.275 372.131531 0.175 384.13324 0.257 385.136627 0.685 386.148315 0.49 399.144867 1.256 400.151764 0.438 401.160034 0.242 413.159393 0.635 414.167572 1.618 415.175079 0.415 428.170471 4.151 429.154694 0.342 442.186157 0.376 443.19693 0.179 456.201294 3.288 458.216919 5.924 END IONS BEGIN IONS TITLE=CCMSLIB00010141650 PEPMASS=502.206 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=MCE-DRUG NAME=BI-671800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 INCHI=InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) INCHIAUX=XEOSTBFUCNZKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141650 SCANS=11926 55.798573 1.732 55.802128 2.155 136.038742 0.477 173.531174 0.32 332.07724 0.532 458.215851 1.46 502.032837 0.711 502.066589 0.559 502.205536 100.0 502.344788 0.485 502.379303 0.772 503.210266 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010141651 PEPMASS=586.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Macitentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1 INCHI=InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) INCHIAUX=JGCMEBMXRHSZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141651 SCANS=11927 40.018326 0.048 41.026093 0.772 41.038689 0.107 42.010105 0.07 42.033966 0.641 43.01796 0.066 43.029213 0.056 43.737476 0.056 50.241764 0.243 51.023018 0.272 52.018261 0.647 52.0308 0.527 53.013508 0.668 53.026123 0.185 53.038681 0.064 54.033909 0.143 56.013187 0.945 56.049595 0.158 65.026047 0.142 66.021408 0.062 66.03389 0.377 67.005325 0.735 67.029076 0.319 67.041702 2.945 68.01313 0.162 68.036919 1.717 68.049553 0.05 69.02092 1.225 70.028801 0.131 77.013474 0.096 78.021317 0.209 78.033867 0.368 79.029144 0.063 79.041649 3.365 80.013145 0.1 80.036995 0.059 80.049477 1.022 92.036957 0.235 92.933502 0.249 93.044823 0.533 94.016251 1.653 94.028786 0.488 94.052612 1.92 95.024101 0.197 95.036636 0.226 96.031845 0.335 96.044418 0.491 104.933502 3.655 105.928764 1.399 105.930847 0.052 106.912781 6.536 116.933517 0.237 117.928658 0.051 118.949242 0.124 119.944382 2.01 120.928391 0.124 121.03968 2.832 122.047523 5.421 129.928741 2.062 130.923981 0.117 130.949188 0.472 131.944443 2.132 133.923645 0.791 145.960098 0.254 146.955292 0.832 147.939301 0.502 149.713684 0.104 149.716125 0.365 149.726059 0.102 154.037323 0.201 156.939697 1.133 157.923752 0.266 157.960083 5.073 158.955414 0.057 159.939392 4.099 172.971161 0.248 173.520599 0.217 173.523849 0.232 173.526566 0.085 173.530624 0.172 173.9552 0.339 174.938889 0.054 174.941437 0.168 174.944092 0.103 174.950317 25.046 174.959305 0.188 174.961868 0.065 174.964279 0.047 174.966888 0.047 200.921753 0.32 200.931808 0.194 200.942337 0.075 200.945496 0.124 200.951782 0.233 200.954971 0.545 200.957321 0.574 200.966003 100.0 200.974594 0.348 200.977112 0.735 200.980286 0.202 200.983368 0.187 200.992996 0.061 200.997986 0.047 201.001083 0.279 201.01004 0.33 201.021942 0.112 211.074295 0.726 292.009216 0.313 413.030151 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010141652 PEPMASS=586.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Macitentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1 INCHI=InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) INCHIAUX=JGCMEBMXRHSZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141652 SCANS=11928 50.239849 0.207 50.242512 0.224 67.04142 0.314 80.04921 0.505 94.028564 0.266 94.052422 0.597 96.044334 0.267 106.912537 0.789 121.039482 1.466 122.047256 1.076 131.944427 0.45 133.923401 0.441 149.714401 0.249 149.726059 0.221 157.960022 2.88 159.939362 2.13 173.520599 0.47 173.530624 0.373 173.955276 0.259 174.950409 6.187 200.921753 0.693 200.931808 0.421 200.966019 100.0 201.001083 0.604 201.01004 0.716 201.021942 0.242 211.074295 1.572 292.009216 0.678 413.030151 0.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141653 PEPMASS=586.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Macitentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1 INCHI=InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) INCHIAUX=JGCMEBMXRHSZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141653 SCANS=11929 50.239849 0.269 67.04142 0.408 80.04921 0.658 94.028564 0.346 94.052422 0.777 96.044334 0.348 106.912537 1.027 121.039482 1.908 122.047256 1.4 131.944427 0.585 133.923401 0.574 157.960022 3.748 159.939362 2.772 173.520767 0.612 173.955276 0.337 174.950409 8.052 200.921921 0.657 200.9319 0.378 200.966049 100.0 201.010162 0.668 211.074295 2.046 292.008911 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010141654 PEPMASS=586.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Macitentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1 INCHI=InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) INCHIAUX=JGCMEBMXRHSZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141654 SCANS=11930 50.242512 0.224 173.530624 0.373 200.921722 0.693 200.93158 0.421 200.966034 100.0 201.001083 0.604 201.009979 0.716 201.022003 0.234 292.009369 0.358 413.030579 0.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141655 PEPMASS=586.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Macitentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1 INCHI=InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) INCHIAUX=JGCMEBMXRHSZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141655 SCANS=11931 149.714401 0.278 149.726059 0.246 173.520416 0.503 200.921661 0.659 200.932022 0.349 200.965988 100.0 201.01001 0.701 201.021881 0.27 292.009399 0.756 413.029602 0.358 END IONS BEGIN IONS TITLE=CCMSLIB00010141661 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141661 SCANS=11937 41.038708 1.346 41.267487 0.055 41.771332 0.043 42.033947 0.062 43.017925 0.161 43.054371 0.11 44.013168 0.347 44.049583 0.211 44.519581 0.258 45.033512 0.276 48.27549 0.16 51.023018 0.054 53.002159 0.144 55.017784 1.74 55.054291 1.003 56.04953 0.312 57.033379 0.1 58.06522 0.087 65.038635 0.226 66.537132 0.21 66.540588 0.138 67.05423 0.305 69.033524 2.644 69.069901 7.269 69.072136 0.045 70.065178 1.411 71.04924 0.033 71.073067 0.052 72.044319 1.003 73.028267 1.732 77.038651 0.14 81.033569 0.055 82.028694 0.112 84.080849 0.096 86.060173 0.159 89.038635 0.211 91.054306 2.472 95.049164 0.167 98.06012 8.892 98.063919 0.068 99.067978 0.066 100.039314 2.835 101.023285 1.679 102.046455 0.044 103.054436 0.049 105.069969 0.037 111.023064 0.033 112.075813 0.866 115.054359 3.235 115.056343 0.052 116.062187 0.28 118.049858 0.237 126.046677 0.033 127.054237 0.064 128.062134 1.761 129.070007 0.075 133.065018 0.057 139.054352 0.284 141.070053 0.504 143.085663 0.034 145.064926 0.157 149.708679 0.069 149.713425 0.035 149.715836 0.261 149.718063 0.122 149.723602 0.075 150.046555 0.296 151.054398 1.177 152.05484 0.116 152.062149 21.283001 152.069351 0.169 152.071426 0.06 152.077667 0.032 153.070053 0.193 154.07785 0.231 155.060394 0.079 155.085678 0.5 161.038834 0.047 163.054413 0.458 164.062256 0.461 165.037567 0.071 165.059738 0.074 165.061951 0.135 165.070145 26.188 165.07637 0.047 165.078415 0.236 165.080719 0.052 166.078003 1.444 167.077423 0.161 167.085831 23.466999 167.094299 0.153 169.065018 2.102 169.101501 0.425 173.514221 0.074 173.519073 0.093 173.521835 0.066 173.523727 0.184 173.527039 0.102 173.531845 0.074 174.046616 0.109 175.05452 0.089 176.053284 0.064 176.062332 10.78 176.071243 0.077 177.070175 15.159 177.077194 0.068 177.079254 0.11 178.041168 0.124 178.047592 0.044 178.055573 0.05 178.058228 0.102 178.060623 0.093 178.063461 0.103 178.065994 0.272 178.069092 0.541 178.077942 100.0 178.085052 0.464 178.087219 0.795 178.089798 0.187 178.092468 0.153 178.095215 0.084 178.09761 0.077 178.100616 0.05 178.103134 0.059 178.105377 0.048 178.114655 0.138 178.131119 0.033 179.060593 0.343 179.082153 0.202 179.085785 7.019 179.094864 0.043 180.093826 0.099 181.065018 0.042 181.101471 0.508 182.096497 0.035 185.038834 0.102 186.046692 0.131 187.054489 0.502 188.062286 0.385 189.070038 1.067 190.078064 0.659 191.073166 0.036 191.085861 2.671 192.080994 0.069 192.093704 2.295 193.05986 0.212 193.079147 0.062 193.082397 0.068 193.085327 0.046 193.087921 0.078 193.090256 0.868 193.093216 0.202 193.101486 71.178001 193.109787 0.39 193.111938 0.437 193.114731 0.168 193.117844 0.106 193.120346 0.071 193.133636 0.151 193.143326 0.257 194.104919 0.085 195.080933 0.497 196.112442 0.901 200.062408 0.135 201.070084 0.094 202.078049 0.454 203.085846 0.476 204.093735 0.663 205.076614 0.238 205.101562 1.384 206.096985 0.095 206.109497 0.562 207.08075 0.167 207.117279 0.127 208.112564 0.637 210.12825 0.338 211.054657 0.045 213.070297 0.282 214.077881 0.042 215.085999 0.722 216.093719 0.187 219.080658 0.076 219.104721 0.033 219.117325 0.72 220.088684 0.224 220.112579 0.135 221.096558 0.38 221.13295 7.047 221.145569 0.034 223.112228 0.058 223.148453 0.067 224.062515 0.062 225.069809 0.035 226.07814 0.219 227.073471 0.047 227.08609 0.071 228.093857 0.135 229.101593 0.11 230.097015 0.05 231.117355 1.703 232.112579 0.07 233.096344 0.045 233.120239 0.104 234.104309 0.196 248.143906 0.615 249.127853 2.098 254.096786 0.075 256.112549 0.057 260.107239 0.062 265.146759 0.034 266.068176 0.15 266.087494 0.461 266.101196 0.425 266.104401 0.034 266.128021 0.144 266.132385 0.247 266.137756 0.474 266.141235 0.555 266.154419 92.853996 266.167816 0.264 266.1716 0.587 266.175598 0.157 266.185669 0.082 266.206421 0.325 266.221832 0.419 266.241028 0.157 266.259674 0.113 267.13858 0.21 267.158051 0.128 278.118347 0.34 278.154724 0.377 284.165497 0.248 307.180786 0.083 320.165283 1.468 330.149567 0.747 348.160278 4.535 366.170837 2.331 384.182037 1.856 END IONS BEGIN IONS TITLE=CCMSLIB00010141662 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141662 SCANS=11938 41.038593 0.367 43.017853 0.202 44.013069 0.476 44.0495 0.121 45.033451 0.453 48.276432 0.159 53.002159 0.236 55.01775 2.852 55.054142 0.824 56.049374 0.27 57.033298 0.164 66.536072 0.213 66.540588 0.227 67.054047 0.391 69.033318 1.908 69.069717 5.437 70.06498 0.719 72.044243 1.644 73.028252 2.839 82.028595 0.159 84.080772 0.127 91.054077 0.243 95.048973 0.228 98.059937 7.018 100.039261 4.176 101.02327 2.753 112.075592 0.525 115.054352 0.293 118.049858 0.389 149.708618 0.114 149.72348 0.122 152.06218 0.342 155.085571 0.577 165.037567 0.116 165.070084 22.773001 166.077896 0.393 167.085815 24.284 169.101486 0.267 173.514221 0.122 173.519073 0.153 173.522827 0.151 173.528091 0.166 173.531845 0.122 177.070236 0.533 178.041168 0.203 178.078064 36.671001 178.115005 0.226 179.085815 11.505 180.094177 0.15 181.101425 0.6 191.085968 1.292 192.093674 1.307 193.05986 0.347 193.101532 60.733002 193.133636 0.247 193.143326 0.421 195.081161 0.273 196.112366 0.9 203.085754 0.146 204.094131 0.213 205.076782 0.174 205.101685 1.253 206.109711 0.55 208.112564 0.658 210.128189 0.305 216.093338 0.174 219.117371 0.343 221.133011 5.451 231.117477 2.791 248.14418 0.277 249.127884 3.439 266.068176 0.246 266.087494 0.756 266.101196 0.696 266.15448 100.0 266.206421 0.532 266.221832 0.686 266.241028 0.257 266.259674 0.186 267.13858 0.344 278.118652 0.557 278.154877 0.5 284.165497 0.406 307.180786 0.136 320.165344 2.406 330.149597 1.225 348.160278 7.433 366.170837 3.821 384.182037 3.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141663 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141663 SCANS=11939 41.038593 0.605 43.017853 0.333 44.013069 0.783 44.0495 0.199 45.033451 0.746 48.276432 0.262 53.002159 0.389 55.01775 4.696 55.054142 1.358 56.049374 0.444 57.033298 0.27 67.054047 0.644 69.033318 3.142 69.069717 8.952 70.06498 1.184 72.044243 2.707 73.028252 4.675 82.028595 0.261 84.080772 0.209 91.054077 0.401 95.048973 0.375 98.059929 11.555 100.039207 6.427 101.023224 4.532 112.075592 0.865 115.054352 0.483 152.06218 0.562 155.085571 0.95 165.037567 0.192 165.070068 37.495998 166.077896 0.647 167.085785 39.985001 169.101486 0.439 173.514221 0.201 173.522827 0.248 173.531845 0.2 177.070236 0.878 178.041168 0.335 178.078064 60.381001 178.115005 0.373 179.085815 18.943001 180.094177 0.247 181.101425 0.988 191.085968 2.128 192.093674 2.152 193.05986 0.572 193.101532 100.0 193.133636 0.406 193.143326 0.694 195.081161 0.449 196.112366 1.481 203.085754 0.241 204.094131 0.35 205.076782 0.287 205.101746 1.188 206.109711 0.906 208.112564 1.083 210.128189 0.502 216.093338 0.287 219.117584 0.453 221.133194 4.294 231.117538 0.802 248.14418 0.457 249.127762 0.235 266.154846 5.137 278.154877 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010141664 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141664 SCANS=11940 66.536026 0.223 66.540535 0.237 100.039207 1.994 101.023247 0.456 118.049789 0.354 165.07016 0.343 167.086609 0.446 173.528091 0.174 179.085495 0.154 193.101593 1.496 205.101791 0.8 219.11731 0.195 221.13324 2.224 231.117661 1.57 249.128082 2.271 266.068176 0.257 266.087799 0.789 266.10141 0.727 266.154694 100.0 266.22229 0.595 266.241119 0.231 267.138947 0.262 278.119202 0.246 284.165466 0.424 320.165833 1.601 330.150238 1.027 348.160706 7.762 366.171173 3.99 384.182312 3.176 END IONS BEGIN IONS TITLE=CCMSLIB00010141665 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141665 SCANS=11941 66.536125 0.207 66.540657 0.169 98.060242 0.126 100.039345 4.176 101.023384 1.231 118.049919 0.389 149.708618 0.114 149.72348 0.122 165.070221 1.176 167.086029 1.249 173.519073 0.153 178.079758 0.124 179.085754 0.529 193.10144 4.602 205.101578 1.253 219.117218 0.343 221.132843 5.451 231.117355 2.791 249.127762 3.439 266.087097 0.579 266.100891 0.531 266.154236 100.0 266.206421 0.532 266.221436 0.686 266.240936 0.257 266.259674 0.186 267.138306 0.344 278.118439 0.557 284.165527 0.399 307.180786 0.136 320.165039 2.406 330.149078 1.225 348.159607 4.401 366.170074 1.676 384.18042 0.496 END IONS BEGIN IONS TITLE=CCMSLIB00010141666 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141666 SCANS=11942 41.038593 0.605 43.017853 0.333 44.013069 0.783 44.0495 0.199 45.033451 0.746 48.276432 0.262 53.002159 0.389 55.01775 4.696 55.054142 1.358 56.049374 0.444 57.033298 0.27 67.054047 0.644 69.033318 3.142 69.069717 8.952 70.06498 1.184 72.044243 2.707 73.028252 4.675 82.028595 0.261 84.080772 0.209 91.054077 0.401 95.048973 0.375 98.059929 11.555 100.039207 6.427 101.023224 4.532 112.075592 0.865 115.054352 0.483 152.06218 0.562 155.085571 0.95 165.037567 0.192 165.070068 37.495998 166.077896 0.647 167.085785 39.985001 169.101486 0.439 173.514221 0.201 173.531845 0.2 177.070236 0.878 178.041168 0.335 178.078064 60.381001 178.115005 0.373 179.085815 18.943001 180.094177 0.247 181.101425 0.988 191.085968 2.128 192.093674 2.152 193.05986 0.572 193.101532 100.0 193.133636 0.406 193.143326 0.694 195.081161 0.449 196.112366 1.481 203.085754 0.241 204.094131 0.35 205.076782 0.287 205.101746 1.188 206.109711 0.906 208.112564 1.083 210.128189 0.502 216.093338 0.287 219.117584 0.453 221.133194 4.294 231.117538 0.802 248.14418 0.457 249.127762 0.235 266.154846 5.137 278.154877 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010141667 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141667 SCANS=11943 66.536026 0.223 66.540535 0.237 100.039207 1.994 101.023247 0.456 118.049789 0.354 165.07016 0.343 167.086609 0.446 179.085495 0.154 193.101593 1.496 205.101791 0.8 219.11731 0.195 221.13324 2.224 231.117661 1.57 249.128082 2.271 266.068176 0.257 266.087799 0.789 266.10141 0.727 266.154694 100.0 266.22229 0.595 266.241119 0.231 267.138947 0.262 278.119202 0.246 284.165466 0.424 320.165833 1.601 330.150238 1.027 348.160706 7.762 366.171173 3.99 384.182312 3.176 END IONS BEGIN IONS TITLE=CCMSLIB00010141668 PEPMASS=384.181 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=MCE-DRUG NAME=Sacubitrilat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 INCHIAUX=DOBNVUFHFMVMDB-BEFAXECRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141668 SCANS=11944 66.536125 0.207 66.540657 0.169 98.060242 0.126 100.039352 4.176 101.023384 1.231 118.049919 0.389 149.708618 0.114 149.72348 0.122 165.070221 1.176 167.086029 1.249 178.079758 0.124 179.085754 0.529 193.101471 4.602 205.101578 1.253 219.117218 0.343 221.132843 5.451 231.117355 2.791 249.127762 3.439 266.087097 0.579 266.100891 0.531 266.154236 100.0 266.206421 0.532 266.221436 0.686 266.240936 0.257 266.259674 0.186 267.138306 0.344 278.118439 0.557 284.165527 0.399 307.180786 0.136 320.165039 2.406 330.149078 1.225 348.159668 4.401 366.170074 1.676 384.18042 0.496 END IONS BEGIN IONS TITLE=CCMSLIB00010141669 PEPMASS=315.098 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=MCE-DRUG NAME=Sulbentine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 INCHI=InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 INCHIAUX=QFVAWNPSRQWSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141669 SCANS=11945 41.038666 1.336 42.033901 5.429 44.979382 0.447 46.995064 0.19 50.015144 0.379 51.022972 3.213 54.010113 0.047 55.017826 0.053 62.015099 0.361 63.022938 3.322 65.038574 34.404999 65.041183 0.151 71.990181 0.105 74.005844 0.291 76.951431 0.092 79.021263 0.122 89.03862 0.118 90.046532 0.082 91.040222 0.061 91.048058 0.14 91.050804 0.236 91.054199 100.0 91.056816 1.285 91.059868 0.739 91.061951 0.109 91.064278 0.942 91.067436 0.699 91.071289 0.258 91.075043 0.141 120.060478 0.262 120.064659 0.134 120.080879 43.556 120.097099 0.316 120.101135 0.369 120.106789 0.097 123.026329 0.675 132.080765 0.071 137.042099 0.221 149.712296 0.148 149.715485 0.143 149.717789 0.073 162.037262 0.097 166.068802 12.534 173.523132 0.116 173.527069 0.108 196.025314 8.297 315.099457 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010141670 PEPMASS=315.098 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=MCE-DRUG NAME=Sulbentine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 INCHI=InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 INCHIAUX=QFVAWNPSRQWSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141670 SCANS=11946 42.033875 1.114 44.979309 0.318 65.038452 1.39 71.990143 0.148 74.005814 0.357 79.021263 0.172 91.054115 100.0 91.059738 1.04 91.064362 1.327 91.067291 0.984 91.071289 0.364 91.075043 0.198 120.060478 0.37 120.064659 0.188 120.080887 61.327999 120.097099 0.445 120.101135 0.52 120.106789 0.137 123.026344 0.743 137.042206 0.312 149.712296 0.209 166.068832 17.648001 173.527527 0.152 196.025345 11.683 315.099457 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010141671 PEPMASS=315.098 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=MCE-DRUG NAME=Sulbentine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 INCHI=InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 INCHIAUX=QFVAWNPSRQWSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141671 SCANS=11947 42.033928 2.199 74.005997 0.384 79.021286 0.286 91.054283 49.798 91.059166 1.038 91.067764 0.392 120.060516 0.681 120.064659 0.371 120.080917 100.0 120.101219 0.765 123.026466 1.467 137.042191 0.615 149.712296 0.413 166.068893 23.164 196.025391 19.535 315.099884 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010141672 PEPMASS=315.098 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=MCE-DRUG NAME=Sulbentine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 INCHI=InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 INCHIAUX=QFVAWNPSRQWSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141672 SCANS=11948 42.033794 1.064 44.979309 0.318 65.038452 1.39 71.990143 0.148 74.005714 0.357 91.054047 100.0 91.060158 1.04 91.064362 1.327 91.067192 0.984 91.071289 0.364 91.075043 0.198 120.08065 0.903 123.0261 0.336 END IONS BEGIN IONS TITLE=CCMSLIB00010141673 PEPMASS=315.098 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=MCE-DRUG NAME=Sulbentine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 INCHI=InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 INCHIAUX=QFVAWNPSRQWSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141673 SCANS=11949 42.033913 1.286 79.021248 0.281 91.054268 24.643999 91.05928 0.502 120.060448 0.603 120.080864 100.0 120.097099 0.725 120.101074 0.848 120.106789 0.224 123.026337 0.718 137.042252 0.238 166.068787 28.775999 173.527527 0.247 196.025314 19.049 315.099396 2.182 END IONS BEGIN IONS TITLE=CCMSLIB00010141674 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141674 SCANS=11950 55.017929 0.482 57.013535 0.752 63.022949 0.437 64.018211 0.25 71.029144 0.579 75.022995 0.262 81.013535 0.527 83.029144 0.431 86.015167 0.226 87.022919 0.435 88.018188 0.234 95.049133 0.354 99.023788 0.389 105.013519 0.38 106.021324 0.377 107.02916 0.847 110.015091 0.287 112.018196 0.652 114.03389 0.247 120.037132 0.312 123.02298 0.23 125.038742 0.463 131.029221 0.825 132.024445 0.515 132.037033 0.571 133.044662 0.227 134.040009 0.295 137.038589 0.394 138.033829 0.265 139.054337 1.007 140.049606 0.643 143.060501 0.268 144.037033 0.365 149.03891 0.426 149.706039 0.381 149.709976 0.454 149.712936 0.563 149.716202 1.408 149.718552 0.573 149.722397 0.458 149.725784 0.265 149.729919 0.226 150.046371 0.433 151.041687 0.316 152.049469 0.577 153.057358 1.123 154.065247 0.27 155.02919 4.153 156.024445 1.542 156.037018 3.196 157.044876 2.635 157.0522 0.313 158.040146 2.139 159.060623 0.379 162.033875 1.978 163.041748 2.798 163.055389 0.199 164.049591 2.275 165.044861 0.304 165.07019 0.554 166.065292 2.128 167.073212 0.546 168.037018 0.445 168.044449 0.188 168.080902 0.388 170.040115 0.293 170.052811 8.864 171.048065 0.517 172.043335 0.961 172.055939 0.489 173.03981 1.382 173.517654 0.52 173.521744 0.615 173.524109 0.705 173.526352 0.693 173.529251 0.479 174.035049 0.311 174.047729 0.49 175.041901 0.741 177.044968 0.206 177.057556 0.569 178.052826 1.014 179.060608 1.51 180.044556 0.511 180.06842 2.013 181.032532 0.235 181.052444 1.877 182.040207 16.166 182.06012 0.271 183.035477 1.678 183.04808 4.582 183.060471 0.298 184.032059 2.585 184.055893 5.971 184.075851 0.292 185.063736 0.324 186.055176 0.264 186.07164 0.477 187.042969 0.223 187.055573 0.984 188.050705 0.401 189.044876 4.262 190.052673 0.631 191.060532 1.725 192.068359 2.844 193.076218 8.59 194.060211 1.186 195.048004 0.884 195.055344 0.283 196.055893 1.241 196.075821 0.803 197.039871 2.206 197.051132 5.851 197.063721 0.433 198.035126 0.891 198.044373 0.556 198.047699 3.819 198.05896 3.518 199.043274 0.258 199.055557 0.696 199.066742 0.218 200.050781 0.681 201.046158 0.193 201.058578 1.949 202.042755 0.214 202.066498 2.555 203.073212 0.332 204.033447 0.266 204.055817 4.358 205.063858 0.216 206.047806 0.301 207.055542 0.847 208.043365 0.292 208.063461 1.214 209.051208 17.436001 209.071152 1.378 210.047363 0.297 210.059036 42.077999 210.070816 0.326 211.042953 1.859 211.066879 8.066 212.062225 0.787 213.07135 1.539 213.082428 1.723 214.066605 1.052 214.086517 0.347 221.071259 9.103 223.066803 1.91 224.050949 5.336 224.062347 0.236 224.074738 0.809 225.046173 0.481 225.058731 1.454 225.070007 0.512 226.054031 13.05 227.062057 0.53 230.037796 0.303 231.067078 0.211 232.050858 1.463 232.074738 3.27 233.058868 0.368 238.054062 2.621 238.077988 0.398 239.061234 0.47 240.038849 0.284 240.069427 0.475 241.077423 31.792999 250.061234 0.598 252.056992 11.234 253.064819 7.305 254.072647 0.907 255.080521 0.808 259.06192 0.401 260.056915 0.499 260.06958 3.881 261.077301 4.366 263.056519 0.246 263.072937 30.416 263.08139 0.231 264.057556 1.384 268.075806 0.424 268.088379 31.913 275.093231 2.556 276.076935 0.56 279.068176 9.833 280.07608 0.737 295.079956 0.313 295.099426 44.462002 295.138245 0.352 296.083405 34.612999 314.093597 0.703 320.126678 0.899 323.13092 3.864 337.1474 0.569 339.125549 0.658 355.156647 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141675 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141675 SCANS=11951 55.017879 0.482 71.029068 0.579 99.024483 0.389 165.070465 0.554 166.06517 1.418 173.517654 0.52 173.52121 0.615 173.526474 0.693 173.529251 0.479 181.053177 0.372 186.071609 0.477 187.055511 0.538 192.068069 0.962 193.076172 8.59 194.06012 1.186 196.05571 1.241 196.07576 0.677 197.050018 0.411 198.044373 0.556 198.058823 1.881 201.057785 0.629 209.051102 6.092 209.070435 0.43 210.059036 26.159 211.042618 0.573 211.066788 2.429 213.082153 1.723 214.066742 1.052 221.071243 9.103 223.066574 1.91 224.050903 3.31 224.074646 0.809 225.058762 1.297 226.054031 13.05 227.062622 0.53 238.054062 2.621 238.077988 0.398 239.060516 0.47 240.068924 0.475 241.077469 11.805 252.057037 7.105 253.064713 7.279 254.072647 0.907 255.080521 0.808 260.069672 2.33 261.07724 1.364 263.072937 15.363 264.057556 1.384 268.088318 13.365 275.09314 2.027 276.076935 0.56 279.068024 2.88 295.09964 32.181 295.138245 0.352 296.083496 34.612999 314.093597 0.703 320.126678 0.899 323.13092 3.864 337.1474 0.569 339.125549 0.658 355.156647 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141676 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141676 SCANS=11952 55.017879 1.841 71.029068 2.213 99.024483 1.486 165.070465 2.117 166.06517 5.421 173.520599 2.297 173.529251 1.832 181.053177 1.421 186.071609 1.824 187.055511 2.057 192.068069 3.677 193.076157 32.835999 194.06012 4.533 196.05571 4.745 196.07576 2.587 197.050018 1.57 198.044373 2.126 198.058823 7.192 201.057785 2.405 209.051071 23.288 209.070435 1.643 210.058975 100.0 211.042618 2.191 211.066681 9.287 213.081848 6.586 214.066406 4.023 221.071106 34.799999 223.066528 7.301 224.050919 12.655 224.07431 3.094 225.058762 4.957 226.053986 49.888 227.062622 2.027 238.054047 6.306 238.077988 1.523 239.060516 1.795 240.068924 1.816 241.077393 23.860001 252.057007 27.160999 253.064667 27.825001 254.072647 3.466 260.069366 8.907 261.07724 5.216 263.072876 58.730999 264.057556 5.293 268.088226 34.516998 275.092834 7.75 279.068054 11.011 295.099579 35.316002 295.138245 1.347 296.083374 12.236 323.13089 6.33 339.126678 1.564 END IONS BEGIN IONS TITLE=CCMSLIB00010141677 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141677 SCANS=11953 173.526474 0.693 295.099945 1.276 296.083984 1.37 355.156647 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141678 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141678 SCANS=11954 173.517654 1.503 173.52182 1.776 193.076218 9.89 209.051178 8.079 210.059174 27.636 211.067032 2.888 213.082474 4.916 214.067184 2.235 221.071396 20.163 223.06665 3.357 224.050873 4.647 224.075211 1.435 226.054184 15.063 238.054062 7.571 241.077515 34.105 252.057388 2.211 253.06485 7.747 255.080521 2.335 260.070862 1.69 263.07309 11.138 268.088409 38.611 275.093811 2.734 276.076935 1.619 279.067841 1.877 295.09964 92.973999 296.083496 100.0 314.093597 2.032 320.126678 2.598 323.13092 11.163 337.1474 1.645 339.124847 1.9 355.156647 34.484001 END IONS BEGIN IONS TITLE=CCMSLIB00010141679 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141679 SCANS=11955 55.017879 1.841 71.029068 2.213 99.024483 1.486 165.070465 2.117 166.06517 5.421 173.529251 1.832 181.053177 1.421 186.071609 1.824 187.055511 2.057 192.068069 3.677 193.076126 32.835999 194.06012 4.533 196.05571 4.745 196.07576 2.587 197.050018 1.57 198.044373 2.126 198.058823 7.192 201.057785 2.405 209.051071 23.288 209.070435 1.643 210.05896 100.0 211.042618 2.191 211.066681 9.287 213.081848 6.586 214.066406 4.023 221.07106 34.799999 223.066528 7.301 224.050919 12.655 224.07431 3.094 225.058762 4.957 226.05394 49.888 227.062622 2.027 238.054047 6.306 238.077988 1.523 239.060516 1.795 240.068924 1.816 241.077393 23.860001 252.056961 27.160999 253.064667 27.825001 254.072647 3.466 260.069366 8.907 261.07724 5.216 263.072876 58.730999 264.057556 5.293 268.088226 34.516998 275.092834 7.75 279.068054 11.011 295.099548 35.316002 295.138245 1.347 296.083374 12.236 323.13089 6.33 339.126678 1.564 END IONS BEGIN IONS TITLE=CCMSLIB00010141680 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141680 SCANS=11956 173.526459 0.693 295.099945 1.276 296.083984 1.37 355.156586 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141681 PEPMASS=355.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD-7325 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141681 SCANS=11957 173.52182 1.776 193.076218 9.89 209.051178 8.079 210.059174 27.636 211.067032 2.888 213.082474 4.916 214.067184 2.235 221.071411 20.163 223.06665 3.357 224.050873 4.647 224.075211 1.435 226.054184 15.063 238.054062 7.571 241.077484 34.105 252.057388 2.211 253.06485 7.747 255.080521 2.335 260.070862 1.69 263.07309 11.138 268.088379 38.611 275.093811 2.734 276.076935 1.619 279.067841 1.877 295.099579 92.973999 296.083466 100.0 314.093597 2.032 320.126678 2.598 323.13092 11.163 337.1474 1.645 339.124847 1.9 355.156555 34.484001 END IONS BEGIN IONS TITLE=CCMSLIB00010141682 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141682 SCANS=11958 41.038677 0.793 42.688667 0.716 43.054325 0.847 44.013149 0.446 57.013561 0.549 57.06992 1.655 58.028801 0.25 63.022945 0.598 71.085526 1.139 74.789185 0.252 81.013535 0.631 81.787994 0.269 83.02916 1.539 87.022942 0.838 88.018188 0.254 89.038643 0.315 105.013634 0.242 107.029198 2.34 108.036949 0.342 109.044823 0.353 111.023056 0.267 113.038612 0.309 114.046463 0.296 128.062164 0.283 131.029221 2.452 132.037018 0.477 133.044846 5.137 134.0401 0.288 134.052734 0.32 135.047852 0.292 137.038727 1.673 138.033844 0.257 138.046432 2.27 139.054291 1.535 140.049545 0.746 144.03717 0.282 145.064804 0.332 147.047882 0.402 147.060287 0.362 148.055725 0.301 149.704346 0.318 149.710571 0.371 149.713013 0.911 149.715622 1.706 149.71843 1.047 149.719971 0.363 154.065186 0.381 155.029343 0.376 155.049179 0.294 156.037048 0.454 156.057114 0.444 157.044891 14.642 158.040161 3.751 158.052689 5.079 159.048126 0.318 159.060562 5.049 160.055862 0.664 161.063629 2.082 164.049622 3.23 165.05748 1.226 166.065308 4.288 167.073135 0.463 171.048065 0.46 172.055801 0.539 173.516373 0.558 173.521393 0.778 173.522491 0.732 173.524536 0.925 173.529449 0.537 174.03511 0.602 174.071594 0.557 182.040161 0.568 183.04805 0.384 184.055923 13.626 184.07576 0.425 185.053848 0.46 185.063721 100.0 185.068741 0.283 185.076355 0.279 185.082962 0.559 186.071533 34.089001 188.050797 3.946 189.058624 1.309 194.060104 0.308 195.04808 0.272 196.055862 0.437 198.071533 0.683 199.079315 0.392 200.074524 0.43 201.058899 0.439 201.08226 0.275 202.066528 10.613 210.05899 0.613 211.066849 1.354 212.050995 4.1 213.058838 7.343 213.08255 0.541 214.066544 34.117001 214.07283 0.304 217.05368 4.476 226.102753 0.325 227.061676 0.531 227.110931 0.316 228.069687 1.375 229.077515 12.921 241.077484 1.131 242.085587 0.922 243.092896 0.845 245.048553 0.854 254.085342 0.33 297.14032 1.191 298.148376 0.835 299.13562 0.701 299.139374 0.321 299.147552 0.689 299.155762 95.484001 299.175598 0.498 327.127258 0.529 327.132019 0.361 327.15033 95.161003 327.168762 0.457 327.173187 0.686 384.208069 31.083 384.267365 0.56 END IONS BEGIN IONS TITLE=CCMSLIB00010141683 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141683 SCANS=11959 41.038692 0.84 42.688667 0.912 43.05439 1.079 57.069946 0.658 71.085495 1.44 159.060623 1.025 166.065414 1.124 173.516373 0.71 173.520248 0.991 173.529449 0.684 184.056091 3.593 185.063766 33.118 185.082962 0.712 186.071518 28.836 202.066635 3.439 211.066498 1.107 212.051086 5.222 213.059006 7.609 214.066559 43.450001 217.053513 0.722 228.069641 0.877 229.07753 16.455 241.077393 0.823 242.085983 1.174 243.092575 0.986 297.140472 1.517 298.148743 1.063 299.155701 56.931 327.150269 100.0 384.208069 39.585999 384.267365 0.714 END IONS BEGIN IONS TITLE=CCMSLIB00010141684 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141684 SCANS=11960 41.038692 1.475 43.05439 1.895 57.069946 1.156 71.085495 2.529 159.060623 1.801 166.065414 1.974 173.516373 1.247 173.519562 1.433 184.056091 6.312 185.063751 58.173 185.082962 1.251 186.071533 50.651001 202.066635 6.041 211.066498 1.945 212.050995 9.173 213.058838 13.365 214.066559 76.321999 217.053513 1.268 228.069641 1.54 229.077545 28.903999 241.077393 1.446 242.085983 2.062 243.092575 1.732 297.140472 2.665 298.148743 1.868 299.155762 100.0 327.15036 25.205 END IONS BEGIN IONS TITLE=CCMSLIB00010141685 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141685 SCANS=11961 42.688667 2.304 173.520798 2.503 327.150238 82.598999 384.208069 100.0 384.267365 1.803 END IONS BEGIN IONS TITLE=CCMSLIB00010141686 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141686 SCANS=11962 173.529449 0.684 185.06395 2.416 186.07135 3.622 212.05162 0.891 213.059982 1.267 214.066544 8.149 229.077408 2.836 299.155609 49.228001 327.150299 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141687 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141687 SCANS=11963 41.038692 1.475 43.05439 1.895 57.069946 1.156 71.085495 2.529 159.060623 1.801 166.065414 1.974 173.519562 1.433 184.056091 6.312 185.063751 58.173 185.082962 1.251 186.071533 50.651001 202.066635 6.041 211.066498 1.945 212.050995 9.173 213.058838 13.365 214.066559 76.321999 217.053513 1.268 228.069641 1.54 229.077545 28.903999 241.077393 1.446 242.085983 2.062 243.092575 1.732 297.140472 2.665 298.148743 1.868 299.155762 100.0 327.15036 25.205 END IONS BEGIN IONS TITLE=CCMSLIB00010141688 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141688 SCANS=11964 42.688667 2.304 173.519958 1.936 327.150208 82.598999 384.208008 100.0 384.267365 1.803 END IONS BEGIN IONS TITLE=CCMSLIB00010141689 PEPMASS=384.208 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=MCE-DRUG NAME=Losmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141689 SCANS=11965 173.529449 0.684 185.06395 2.416 186.07135 3.622 212.05162 0.891 213.059982 1.267 214.066544 8.149 229.077408 2.836 299.155609 49.228001 327.150269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141690 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tazemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 INCHI=InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) INCHIAUX=NSQSAUGJQHDYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141690 SCANS=11966 41.038673 0.673 42.033909 2.888 43.017986 0.296 51.022964 0.507 53.038628 2.124 54.033878 0.301 55.05439 1.324 56.049561 0.313 57.069958 1.003 63.022953 0.189 65.038589 7.423 66.046394 3.559 67.041649 3.089 67.054253 3.385 68.049477 0.71 70.065063 0.526 77.038589 0.32 78.033798 0.356 79.05423 2.789 80.049492 4.549 81.05735 0.202 81.069878 2.201 82.065086 0.284 83.049225 1.207 85.064758 1.027 86.060181 0.455 91.054253 3.566 92.049469 3.977 93.05732 23.018999 93.059952 0.303 93.069885 0.221 94.065163 0.293 95.049118 1.889 96.044357 0.414 100.075745 5.882 105.044716 0.219 106.065147 1.937 107.07299 4.035 108.080826 23.764 108.085075 0.215 108.089638 0.299 110.060066 2.28 124.075653 4.722 136.051407 0.64 136.056381 0.499 136.062057 0.364 136.069519 0.565 136.075668 100.0 136.080582 0.757 136.086624 1.593 136.094559 1.341 136.100266 0.734 136.107056 0.411 137.079147 0.666 149.710052 0.226 149.715683 1.103 149.718185 0.562 149.721405 0.273 151.086731 2.496 165.070007 0.795 167.085892 0.172 173.521454 0.735 173.524139 0.778 173.52652 0.487 173.531326 0.429 178.077942 0.365 179.086044 1.342 180.080948 0.265 180.093353 0.414 181.101486 0.787 193.088852 0.267 194.096497 0.489 195.104507 0.339 195.117126 1.417 205.103088 0.356 206.09671 0.724 207.104736 1.574 208.090225 0.298 208.11264 1.908 210.128311 2.59 220.112961 0.451 220.13327 0.697 221.107727 0.258 221.120178 1.22 222.12822 14.744 223.136078 5.681 224.144165 1.094 232.11174 0.356 233.12146 0.903 234.128113 2.02 235.1362 1.034 236.142746 0.566 238.110306 0.583 246.127304 0.359 247.136642 1.62 248.143738 1.525 250.122955 3.692 252.125961 0.235 260.143951 1.158 261.116882 0.465 261.152008 0.501 262.126038 0.344 262.159515 0.706 263.167938 0.326 266.141937 6.967 267.149475 4.176 275.130615 0.595 276.175507 0.397 277.138489 0.672 278.146729 0.654 279.149567 1.458 280.15802 0.559 289.134827 0.92 290.142303 1.762 290.153534 0.296 291.160248 0.442 306.185486 3.31 307.191925 0.647 308.189148 0.58 309.196777 5.576 311.213531 0.419 322.168274 0.332 334.180267 1.538 337.191284 2.837 350.198334 0.378 351.20694 8.739 354.217804 0.865 363.207184 0.586 366.218445 0.589 393.254395 0.591 401.210663 0.659 402.218018 3.162 421.248749 3.933 438.275818 3.498 486.275391 9.249 487.276398 0.391 573.344177 6.573 END IONS BEGIN IONS TITLE=CCMSLIB00010141691 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tazemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 INCHI=InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) INCHIAUX=NSQSAUGJQHDYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141691 SCANS=11967 43.017986 0.296 55.05439 1.324 56.049599 0.313 57.069958 1.003 65.038704 0.741 67.054276 2.715 70.065063 0.526 79.054291 0.62 80.049652 0.832 83.049225 1.207 85.064758 1.027 86.060181 0.455 91.054321 1.474 93.057404 4.095 100.075745 5.882 106.065262 0.605 107.073189 0.681 108.080894 10.19 108.089638 0.299 110.060059 0.433 124.075584 4.722 136.051407 0.64 136.056381 0.499 136.062057 0.364 136.075562 100.0 136.086624 1.593 136.094559 1.341 136.100266 0.734 136.107056 0.411 137.079102 0.666 151.086731 2.496 173.521088 0.735 173.531326 0.429 179.086136 1.342 180.093185 0.414 181.101562 0.787 194.096512 0.489 195.117157 1.417 205.103088 0.356 206.096664 0.431 207.104828 1.574 208.090225 0.298 208.112701 1.908 210.128311 2.59 220.112961 0.451 220.13327 0.697 221.120178 1.22 222.128235 14.744 223.136093 5.681 224.144165 1.094 232.11174 0.356 233.12146 0.903 234.128113 2.02 235.1362 1.034 236.142746 0.566 246.127304 0.359 247.136642 1.62 248.143738 1.525 250.122955 3.692 260.143951 1.158 261.116882 0.465 261.152008 0.501 262.126038 0.344 262.159515 0.706 263.167938 0.326 266.141968 6.967 267.149414 4.176 275.130615 0.595 276.175507 0.397 277.138489 0.672 278.146729 0.654 279.149567 1.458 280.15802 0.559 289.134827 0.92 290.142303 1.762 290.153534 0.296 291.160248 0.442 306.185486 3.31 307.191925 0.647 308.189148 0.58 309.196777 5.576 311.213531 0.419 322.168274 0.332 334.180267 1.538 337.191284 2.837 350.198334 0.378 351.20694 8.739 354.217804 0.865 363.207184 0.586 366.218445 0.589 393.254395 0.591 401.210663 0.659 402.218018 3.162 421.248749 3.933 438.275818 3.498 486.275391 9.249 487.276398 0.391 573.344177 6.573 END IONS BEGIN IONS TITLE=CCMSLIB00010141692 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tazemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 INCHI=InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) INCHIAUX=NSQSAUGJQHDYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141692 SCANS=11968 43.017986 0.313 55.05439 1.402 56.049599 0.332 57.069958 1.062 65.038704 0.784 67.054276 2.875 70.065063 0.558 79.054291 0.656 80.049652 0.881 83.049225 1.278 85.064758 1.087 86.060181 0.482 91.054321 1.561 93.057404 4.337 100.075798 6.23 106.065262 0.641 107.073189 0.721 108.08091 10.793 108.089638 0.317 110.060059 0.459 124.075867 5.002 136.051407 0.678 136.056381 0.528 136.075882 100.0 136.09549 0.6 136.100266 0.777 136.107025 0.312 137.079575 0.615 151.086807 2.644 173.531128 0.454 179.086136 1.422 180.093185 0.438 181.101562 0.834 194.096512 0.518 195.117157 1.5 205.103088 0.377 206.096664 0.457 207.104828 1.667 208.090225 0.316 208.112701 2.021 210.128311 2.743 220.112961 0.478 221.120178 1.292 222.128235 15.616 223.136093 6.017 224.144165 1.159 232.11174 0.377 233.12146 0.957 234.128113 2.14 235.1362 1.095 236.142746 0.6 246.127304 0.38 247.136642 1.716 248.143738 1.615 250.123001 3.91 260.143951 1.227 261.116882 0.493 261.152008 0.53 262.126038 0.365 262.159515 0.748 263.167938 0.346 266.141998 7.379 267.149445 3.349 275.130615 0.63 276.175507 0.421 277.138489 0.712 278.146729 0.693 279.150085 0.781 280.15802 0.592 289.135254 0.975 290.142303 1.866 291.160248 0.468 306.185577 3.506 307.191925 0.685 308.189148 0.614 309.196777 5.905 311.213531 0.443 322.168274 0.352 337.191162 1.928 351.205994 0.32 393.254395 0.626 END IONS BEGIN IONS TITLE=CCMSLIB00010141693 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tazemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 INCHI=InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) INCHIAUX=NSQSAUGJQHDYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141693 SCANS=11969 100.075317 0.68 108.080521 0.501 124.075371 4.156 136.062057 0.364 136.075409 100.0 136.086548 1.593 136.094162 1.341 136.107071 0.411 137.078674 0.666 151.086258 0.447 173.521088 0.735 220.13327 0.697 250.12265 0.505 266.141785 1.35 267.149414 4.176 279.149292 1.458 289.134125 0.567 290.153534 0.296 306.185211 0.889 334.180267 1.538 337.191376 2.837 350.198334 0.378 351.20697 8.739 354.217804 0.865 363.207184 0.586 366.218445 0.589 401.210663 0.659 402.217987 3.162 421.248749 3.933 438.275818 1.499 486.275208 9.249 487.276398 0.391 573.342651 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010141694 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tazemetostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 INCHI=InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) INCHIAUX=NSQSAUGJQHDYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141694 SCANS=11970 124.075165 2.523 136.07518 100.0 136.086868 1.243 173.531555 0.896 351.207031 3.839 402.218079 2.333 421.248657 1.26 438.275818 8.409 486.275574 19.509001 573.34436 15.801 END IONS BEGIN IONS TITLE=CCMSLIB00010141695 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141695 SCANS=11971 41.038574 0.865 42.033855 1.041 44.049538 3.262 50.01516 0.401 53.038616 3.413 55.054272 3.94 56.049549 1.269 63.022926 1.38 64.030739 0.526 65.038521 1.338 67.054222 4.639 68.049522 1.103 70.065033 0.769 74.015076 0.42 75.022903 0.88 76.030693 1.27 77.038521 0.45 78.046387 0.871 79.054169 21.058001 80.049416 2.944 81.069832 23.787001 82.065125 3.716 84.080894 0.666 87.022896 0.576 88.030701 0.659 89.038559 7.951 90.046394 5.13 91.054214 2.176 93.069931 1.49 94.065117 1.848 95.049133 1.584 95.072937 1.133 95.085434 1.003 96.080711 1.847 98.015099 0.452 102.04641 6.183 103.041695 0.511 103.054192 1.009 105.069931 1.148 106.065331 1.145 107.085655 0.746 108.080688 2.399 110.096413 4.333 111.022926 0.362 113.038567 0.523 114.046387 2.077 115.041588 1.352 115.054222 8.092 116.049469 0.915 116.06208 0.31 117.057335 32.056 117.07003 0.461 120.080948 0.891 122.015144 0.383 122.096573 1.991 124.112167 1.47 126.046318 0.269 127.054253 1.367 128.0495 2.178 128.062134 0.295 129.057297 5.68 130.041367 0.256 130.065155 1.578 131.072998 1.334 132.044434 0.423 132.056992 1.149 133.0522 1.308 133.064774 1.005 134.096451 2.885 135.022888 0.271 135.104691 0.761 136.112305 1.289 137.038727 0.3 138.127609 0.827 139.054291 3.593 140.049561 2.362 141.057358 24.656 142.061981 0.286 142.065201 6.058 143.036652 0.489 143.072998 8.162 144.08078 2.993 145.052307 10.127 145.064819 1.612 146.060028 0.596 149.710052 0.25 149.712418 0.457 149.715744 1.633 149.718521 0.776 149.720047 0.686 149.723541 0.268 150.046432 1.78 152.062134 1.258 154.06517 7.225 155.060379 0.594 155.073029 4.12 156.044525 0.494 156.068085 0.302 156.080856 1.293 157.052277 2.316 158.06012 1.56 159.067917 1.307 160.075806 37.763 161.038651 1.01 162.046524 0.665 162.091949 0.848 163.054352 2.764 164.049561 0.835 164.062195 0.717 165.070053 1.011 166.065323 6.995 166.122742 2.415 167.073166 5.002 168.068558 0.792 168.081131 0.571 169.052399 23.457001 169.064987 1.163 169.076248 0.479 170.060196 2.393 171.068054 1.837 172.075821 33.738998 173.08371 4.413 173.519714 0.541 173.52327 0.768 173.525543 0.742 173.528885 0.584 174.046585 1.072 174.091675 3.393 176.062271 2.454 177.057617 0.545 178.065353 0.975 178.077881 0.268 179.060593 0.347 179.07338 0.398 180.080917 2.097 181.076294 0.284 182.060303 1.406 183.068146 5.745 183.104492 0.281 184.075958 38.296001 184.09964 0.343 185.038849 0.5 185.083572 1.264 186.05513 0.737 186.091553 22.176001 187.054443 0.84 188.049698 0.649 188.06221 0.379 189.05751 0.518 189.070068 1.34 189.078873 0.892 190.065338 3.511 191.073151 3.879 192.068375 0.584 192.081009 1.308 193.076218 0.6 193.088882 0.453 194.060211 0.569 194.09668 0.33 196.07608 1.346 197.083725 0.782 198.091507 5.926 199.086761 0.903 200.070831 0.813 200.107712 0.784 202.086563 1.241 204.081161 0.677 210.091766 2.512 211.086929 0.923 212.108231 0.569 213.102783 0.933 214.08699 0.764 224.107422 1.452 226.123322 1.089 227.118622 2.064 236.107483 0.859 251.118317 2.714 252.124832 0.698 252.128967 0.931 253.133911 6.426 264.138519 2.174 265.134094 0.983 278.153931 0.878 279.149689 2.218 282.149353 0.656 307.180817 12.465 325.100555 0.751 325.191437 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141696 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141696 SCANS=11972 41.038574 0.865 42.033855 1.041 44.049538 3.262 53.038616 3.413 55.054268 3.94 56.049549 1.269 65.038467 0.792 67.05423 4.639 68.049522 1.103 70.065033 0.769 79.054169 21.058001 80.049416 2.944 81.069832 23.787001 82.065125 3.716 84.080894 0.666 91.054214 2.176 93.069931 1.49 94.065117 1.848 95.049171 1.584 95.072937 1.133 95.085434 1.003 96.080711 1.847 105.069931 1.148 106.065331 1.145 107.085655 0.746 108.080688 2.399 110.096413 4.333 120.080948 0.891 122.096573 1.991 124.112167 1.47 134.096466 2.885 135.104691 0.761 136.112305 1.289 138.127609 0.827 143.072952 1.457 145.052322 1.318 154.065125 1.328 155.073059 1.485 158.06012 1.56 159.06778 1.307 160.075806 12.471 162.091949 0.848 166.122742 2.415 167.073151 1.251 169.052505 1.779 170.059967 0.982 171.067917 0.901 172.075882 14.444 173.083725 4.413 173.519714 0.541 173.523743 0.761 173.528885 0.584 174.091705 3.393 182.060181 1.071 183.06813 2.092 184.075974 13.69 185.083374 0.968 186.091583 7.838 189.078873 0.892 196.07608 1.346 197.083725 0.782 198.091507 5.926 199.086761 0.903 200.070831 0.813 200.107712 0.784 202.086563 1.241 210.091766 2.512 211.087006 0.923 212.108231 0.569 213.102859 0.933 214.08699 0.764 224.107422 1.452 226.123322 1.089 227.118622 2.064 236.107483 0.859 251.118362 2.714 252.124832 0.698 252.128967 0.931 253.133911 6.426 264.138519 2.174 265.134155 0.983 278.153931 0.878 279.149689 2.218 282.149353 0.656 307.181061 7.758 325.100555 0.751 325.191437 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141697 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141697 SCANS=11973 41.038574 3.637 42.03381 4.376 44.0495 13.715 53.038578 14.347 55.054218 16.565001 56.049484 5.333 65.038467 3.33 67.054176 19.503 68.049446 4.635 70.065048 2.889 79.054123 88.525002 80.049393 12.378 81.069763 100.0 82.065033 15.621 84.080894 2.801 91.054161 9.149 93.069839 6.263 94.06501 7.767 95.049171 6.659 95.072937 4.762 95.085289 4.218 96.080589 4.651 105.069824 4.825 106.065399 4.814 108.080566 10.085 110.096298 6.127 120.080795 3.748 122.096542 5.288 124.112312 3.43 134.09639 9.475 136.112335 4.084 143.072952 6.124 145.052322 5.539 154.065125 5.584 155.073059 6.243 158.06012 6.556 159.06778 5.496 160.075745 51.928001 166.122253 3.674 167.073151 5.258 169.052505 7.479 170.059967 4.13 171.067917 3.786 172.075775 60.721001 173.083664 18.554001 174.091537 9.775 182.060181 4.504 183.06813 8.793 184.075989 34.965 186.091492 28.698 189.078873 3.508 196.075943 5.657 197.083893 3.289 198.091537 19.007 199.087006 2.958 200.070831 3.417 202.086472 3.83 210.091675 10.562 211.087006 3.882 214.08699 3.213 224.107346 6.102 226.123123 3.408 251.118134 10.781 252.124832 2.932 253.133698 7.84 307.180603 3.953 END IONS BEGIN IONS TITLE=CCMSLIB00010141698 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141698 SCANS=11974 110.096031 0.884 160.075302 1.131 173.519714 0.541 173.528885 0.584 184.075577 1.725 198.090439 0.748 253.133362 1.156 264.138397 0.656 307.181305 2.648 325.100555 0.751 325.191437 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141699 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141699 SCANS=11975 42.033932 2.838 44.049591 11.017 53.038761 4.362 55.054363 9.41 56.049656 3.688 67.054291 16.485001 68.049606 5.065 70.065018 3.532 79.054253 49.687 80.049454 9.592 81.069901 100.0 82.065239 13.005 91.054321 4.812 93.070038 6.112 94.065292 5.085 95.085587 4.438 96.080788 8.479 105.070084 3.623 106.065254 4.27 107.085655 3.427 108.080826 9.596 110.096535 19.892 120.081146 3.118 122.096596 9.142 124.112083 6.75 134.096512 13.246 135.104691 3.495 136.112274 5.92 138.127609 3.799 160.075897 57.257999 162.091949 3.893 166.122925 11.088 167.073135 2.973 172.076019 45.876999 173.083801 18.792999 173.523743 3.494 174.091827 15.579 184.076035 62.852001 185.083374 4.442 186.091644 35.984001 189.078873 4.096 196.076248 5.02 197.083557 3.553 198.091614 27.205 199.086563 4.147 200.107712 3.6 202.086639 5.698 210.091858 10.186 212.108231 2.614 213.102859 4.283 224.107498 6.195 226.123474 5.001 227.118622 9.474 236.107483 3.946 251.118576 12.46 252.128967 4.277 253.134079 29.504999 264.13855 9.981 265.134155 4.513 278.153931 4.033 279.149689 10.183 282.149353 3.01 307.18103 35.618 325.191467 46.869999 END IONS BEGIN IONS TITLE=CCMSLIB00010141700 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141700 SCANS=11976 41.038574 3.637 42.03381 4.376 44.0495 13.715 53.038578 14.347 55.054218 16.565001 56.049484 5.333 65.038467 3.33 67.054176 19.503 68.049446 4.635 70.065048 2.889 79.054138 88.525002 80.049393 12.378 81.069778 100.0 82.065033 15.621 84.080894 2.801 91.054161 9.149 93.069839 6.263 94.06501 7.767 95.049171 6.659 95.072937 4.762 95.085289 4.218 96.080589 4.651 105.069824 4.825 106.065399 4.814 108.080566 10.085 110.096298 6.127 120.080795 3.748 122.096542 5.288 124.112312 3.43 134.09639 9.475 136.112335 4.084 143.072952 6.124 145.052322 5.539 154.065125 5.584 155.073059 6.243 158.06012 6.556 159.06778 5.496 160.075745 51.928001 166.122253 3.674 167.073151 5.258 169.052505 7.479 170.059967 4.13 171.067917 3.786 172.07579 60.721001 173.083725 18.554001 174.091537 9.775 182.060181 4.504 183.06813 8.793 184.075958 34.965 186.091507 28.698 189.078873 3.508 196.075943 5.657 197.083893 3.289 198.091629 19.007 199.087006 2.958 200.070831 3.417 202.086472 3.83 210.091675 10.562 211.087006 3.882 214.08699 3.213 224.107346 6.102 226.123123 3.408 251.118134 10.781 252.124832 2.932 253.133698 7.84 307.180603 3.953 END IONS BEGIN IONS TITLE=CCMSLIB00010141701 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141701 SCANS=11977 110.096031 0.884 160.075302 1.131 173.528885 0.584 184.075577 1.725 198.090439 0.748 253.133362 1.156 264.138397 0.656 307.181305 2.648 325.100555 0.751 325.191437 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141702 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141702 SCANS=11978 42.033932 2.838 44.049591 11.017 53.038761 4.362 55.054363 9.41 56.049656 3.688 67.054291 16.485001 68.049606 5.065 70.065018 3.532 79.054276 49.687 80.049454 9.592 81.069931 100.0 82.065239 13.005 91.054321 4.812 93.070038 6.112 94.065292 5.085 95.085587 4.438 96.080788 8.479 105.070084 3.623 106.065254 4.27 107.085655 3.427 108.080826 9.596 110.096512 19.892 120.081146 3.118 122.096596 9.142 124.112083 6.75 134.096573 13.246 135.104691 3.495 136.112274 5.92 138.127609 3.799 160.075928 57.257999 162.091949 3.893 166.122925 11.088 167.073135 2.973 172.076035 45.876999 173.083801 18.792999 173.523087 3.494 174.091827 15.579 184.076065 62.852001 185.083374 4.442 186.091614 35.984001 189.078873 4.096 196.076248 5.02 197.083557 3.553 198.091599 27.205 199.086563 4.147 200.107712 3.6 202.086639 5.698 210.091858 10.186 212.108231 2.614 213.102859 4.283 224.107498 6.195 226.123474 5.001 227.118622 9.474 236.107483 3.946 251.118576 12.46 252.128967 4.277 253.134003 29.504999 264.13855 9.981 265.134155 4.513 278.153931 4.033 279.149689 10.183 282.149353 3.01 307.18103 35.618 325.191376 46.869999 END IONS BEGIN IONS TITLE=CCMSLIB00010141703 PEPMASS=721.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ritonavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 INCHI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 INCHIAUX=NCDNCNXCDXHOMX-XGKFQTDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141703 SCANS=11979 41.038662 0.708 43.054295 0.925 44.979416 34.525002 70.065094 4.224 70.994965 43.926998 70.997238 0.442 72.080666 0.302 91.054024 2.237 96.080765 0.219 98.005775 10.93 98.013588 0.28 105.069687 0.485 107.072945 0.367 113.041862 0.137 115.054283 0.415 116.016205 0.381 117.069756 1.922 120.080696 1.095 129.069702 0.74 140.027206 0.606 140.046448 0.481 140.052826 100.0 140.055283 1.181 140.058945 0.811 140.062775 0.17 140.07309 0.825 140.078262 0.802 140.085556 0.299 146.09642 0.296 149.713882 0.547 149.716248 0.933 158.063461 6.947 158.096268 0.542 159.103699 0.243 171.08667 0.174 171.0952 26.761999 173.515854 0.422 173.521317 0.364 173.524277 0.737 173.526642 0.331 173.532669 0.429 188.053696 0.303 197.063812 0.33 197.065994 0.277 197.074432 46.456001 197.085281 0.222 211.126617 0.189 217.07962 0.218 250.159744 0.855 268.094666 0.551 268.131165 0.175 268.148102 40.068001 268.169983 0.521 296.143005 53.750999 296.220795 0.327 311.17569 0.394 365.16861 0.401 382.195038 0.331 408.173615 0.139 426.18457 3.55 END IONS BEGIN IONS TITLE=CCMSLIB00010141704 PEPMASS=721.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ritonavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 INCHI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 INCHIAUX=NCDNCNXCDXHOMX-XGKFQTDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141704 SCANS=11980 44.979347 0.765 70.064949 0.992 70.99482 9.777 72.080666 0.302 91.054024 2.237 98.005745 10.93 98.013588 0.28 105.069687 0.485 115.054283 0.415 116.016205 0.381 117.069756 1.922 120.080673 1.095 129.069702 0.74 140.027206 0.606 140.052826 100.0 140.07309 0.825 140.078262 0.802 140.085556 0.299 146.09642 0.296 158.063461 6.947 158.096268 0.542 159.103699 0.243 171.09523 26.761999 173.515854 0.422 173.532669 0.429 188.053696 0.303 197.0746 13.239 250.159958 0.855 268.094666 0.551 268.148163 40.068001 296.143005 53.750999 296.220795 0.327 311.175568 0.335 426.184448 3.55 END IONS BEGIN IONS TITLE=CCMSLIB00010141705 PEPMASS=721.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ritonavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 INCHI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 INCHIAUX=NCDNCNXCDXHOMX-XGKFQTDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141705 SCANS=11981 44.979347 0.765 70.064949 0.992 70.99482 9.777 72.080666 0.302 91.054024 2.237 98.005737 10.93 98.013588 0.28 105.069687 0.485 115.054283 0.415 116.016205 0.381 117.069756 1.922 120.080673 1.095 129.069702 0.74 140.027206 0.606 140.052795 100.0 140.07309 0.825 140.078262 0.802 140.085556 0.299 146.09642 0.296 158.063461 6.947 158.096268 0.542 159.103699 0.243 171.095261 4.809 173.516357 0.422 188.053696 0.303 197.074615 13.239 250.159836 0.855 END IONS BEGIN IONS TITLE=CCMSLIB00010141706 PEPMASS=721.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ritonavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 INCHI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 INCHIAUX=NCDNCNXCDXHOMX-XGKFQTDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141706 SCANS=11982 140.054169 1.54 171.095245 39.192001 173.515305 0.72 173.533707 0.592 197.074677 1.567 268.148224 27.287001 296.143005 100.0 296.220795 0.609 426.184387 6.604 END IONS BEGIN IONS TITLE=CCMSLIB00010141707 PEPMASS=721.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ritonavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 INCHI=InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 INCHIAUX=NCDNCNXCDXHOMX-XGKFQTDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141707 SCANS=11983 98.005981 0.876 140.053711 4.894 171.0952 66.791 173.531891 1.072 197.074539 10.662 250.160278 0.835 268.094666 1.375 268.148132 100.0 296.143005 94.719002 311.175568 0.837 426.184509 6.852 END IONS BEGIN IONS TITLE=CCMSLIB00010141708 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141708 SCANS=11984 41.038647 7.745 42.033878 11.33 43.017918 0.155 43.054283 3.173 45.033546 2.1 47.539875 0.158 51.022964 0.284 53.038597 1.544 54.033817 0.233 54.537903 0.206 55.017887 0.179 55.054237 8.785 56.049484 0.481 57.069851 0.174 59.049164 0.159 65.038551 2.737 66.046394 0.189 67.041626 3.116 67.054184 47.247002 67.056274 0.469 68.0494 0.134 69.03347 0.297 69.069832 2.457 70.065086 12.507 72.080727 0.854 74.05999 0.202 77.038536 0.767 79.054184 4.924 80.049423 1.613 80.062012 0.789 81.057266 0.155 81.069832 12.361 81.072029 0.162 82.065063 58.898998 82.067307 0.724 83.049049 12.61 83.051277 0.15 83.085472 0.349 84.044342 0.553 84.080727 0.148 85.064713 9.259 86.060028 0.23 91.054192 0.631 93.069817 0.258 94.065109 0.246 94.07766 0.432 95.049095 0.781 96.080696 0.154 98.060059 0.116 100.075623 23.209999 100.078377 0.331 105.044701 0.157 105.069855 0.31 107.085457 1.492 108.080734 0.379 109.064766 0.22 109.101128 40.004002 109.103241 0.28 109.105515 0.366 110.09655 0.107 115.054207 0.156 115.07534 0.371 117.057205 0.199 120.080772 0.119 121.101128 0.672 124.075378 0.118 126.091248 1.707 132.101898 0.399 136.075714 0.405 138.091354 0.186 138.127792 0.307 149.714111 0.586 149.715607 0.757 150.127914 0.121 152.070511 0.276 154.122559 4.834 164.143463 0.172 166.122604 0.369 170.117615 0.278 173.519424 0.464 173.522171 0.487 173.52478 0.64 173.528412 0.492 174.052734 0.206 178.122772 0.823 178.159073 1.316 182.117645 0.287 182.153839 0.107 186.052429 0.293 190.122711 0.226 190.149017 0.487 190.159058 82.696999 190.169296 0.629 190.172012 0.239 194.117599 0.548 194.154037 0.311 201.063477 0.222 203.07933 0.474 206.154114 3.742 208.133453 0.38 208.157974 0.27 208.169724 46.959999 208.181412 0.306 210.148926 0.232 218.138092 0.337 218.141495 0.695 218.144028 0.427 218.154068 100.0 218.164047 0.46 218.166458 0.658 218.170319 0.185 222.149078 0.587 229.05864 0.967 236.164688 8.153 240.159622 1.235 240.195984 1.329 268.173859 0.335 268.177124 0.234 268.190887 44.249001 268.204468 0.17 268.207703 0.242 470.263062 3.532 END IONS BEGIN IONS TITLE=CCMSLIB00010141709 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141709 SCANS=11985 55.05405 6.044 67.053978 21.860001 70.06485 5.729 81.069588 5.299 82.064857 20.665001 83.048882 27.837 85.064522 15.812 100.075417 32.212002 107.084816 2.436 109.100945 53.639 121.101105 2.982 126.091125 4.9 154.122498 15.655 173.517639 2.467 173.519424 3.45 173.521881 3.614 173.525513 4.757 173.528412 3.656 178.122803 2.292 178.15892 4.383 186.052429 2.176 190.159103 35.358002 203.07933 3.524 206.154236 13.903 208.169891 38.136002 218.15416 21.49 229.05864 7.19 236.164795 16.190001 240.196167 3.109 268.191101 100.0 470.263062 26.277 END IONS BEGIN IONS TITLE=CCMSLIB00010141710 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141710 SCANS=11986 83.048798 5.058 154.122238 5.903 173.528412 3.656 190.158783 12.203 203.07962 2.263 206.153763 4.551 208.169724 10.685 218.154007 17.049 236.164566 16.190001 268.191071 100.0 470.263763 7.253 END IONS BEGIN IONS TITLE=CCMSLIB00010141711 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141711 SCANS=11987 55.05405 11.267 67.05397 40.754002 70.06485 10.68 81.069588 9.879 82.06485 38.527 83.048859 51.896 85.064522 29.479 100.075409 60.054001 107.084816 4.541 109.100929 100.0 121.101105 5.56 126.091125 9.135 154.122589 26.009001 173.519867 6.432 173.521881 6.737 178.122803 4.273 178.158997 8.172 186.052429 4.057 190.159119 31.535 206.154388 11.575 208.169891 40.417999 218.153976 8.045 229.058823 13.405 236.16539 4.129 END IONS BEGIN IONS TITLE=CCMSLIB00010141712 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141712 SCANS=11988 173.517639 4.397 173.525513 8.479 236.164383 6.12 268.190979 100.0 470.262878 46.833 END IONS BEGIN IONS TITLE=CCMSLIB00010141713 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141713 SCANS=11989 67.054016 7.617 82.06488 23.702999 83.04892 58.855 85.064529 21.927 100.075447 40.603001 109.100975 62.193001 154.122513 41.050999 173.518967 8.753 178.158844 10.905 190.15921 92.716003 203.079147 9.24 206.154312 36.458 208.169937 100.0 218.154327 56.351002 229.058243 8.897 236.16507 34.033001 240.196167 8.154 268.191528 66.800003 END IONS BEGIN IONS TITLE=CCMSLIB00010141714 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141714 SCANS=11990 55.054039 12.078 67.053978 41.629002 70.064819 10.773 81.069633 11.709 82.064865 36.002998 83.048882 55.268002 85.064514 24.900999 100.075424 56.244999 109.100937 100.0 121.100929 5.88 126.091148 8.512 154.122726 25.823 173.521881 7.985 178.15918 8.512 186.052429 4.809 190.159149 28.304001 206.15451 9.897 208.170013 37.848999 218.153717 4.906 229.059036 12.993 END IONS BEGIN IONS TITLE=CCMSLIB00010141715 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0812 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1 INCHIAUX=MTMDXAIUENDNDL-RJSMDTJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141715 SCANS=11991 173.517639 4.397 236.164398 6.12 268.190979 100.0 470.262787 46.833 END IONS BEGIN IONS TITLE=CCMSLIB00010141716 PEPMASS=478.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=212631-79-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141716 SCANS=11992 55.05397 7.906 117.020935 6.404 149.019806 0.59 149.70874 0.617 149.71228 0.658 149.715561 2.766 149.718338 0.908 149.724319 0.701 150.027603 1.487 151.035309 0.846 152.030579 1.148 173.517761 1.452 173.521439 2.217 173.524551 2.127 173.52684 0.855 174.02771 9.649 175.035538 2.949 176.030777 5.36 181.032364 10.334 182.040176 14.267 192.038147 1.14 199.043015 2.389 200.030777 21.277 201.038589 26.038 202.046432 51.284 210.035065 0.716 219.049271 6.654 229.033478 7.174 230.041443 4.589 237.015335 44.301998 245.003693 0.625 264.993317 0.725 264.997345 0.675 265.010162 100.0 391.91571 2.168 END IONS BEGIN IONS TITLE=CCMSLIB00010141717 PEPMASS=478.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=212631-79-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141717 SCANS=11993 55.05397 10.743 173.517761 1.973 173.520874 3.012 201.038269 1.847 202.046707 1.701 229.032608 1.763 237.015411 14.238 265.010162 100.0 391.91571 2.946 END IONS BEGIN IONS TITLE=CCMSLIB00010141718 PEPMASS=478.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=212631-79-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141718 SCANS=11994 55.053959 11.124 173.517761 2.043 201.038269 1.913 202.046707 1.761 229.032608 1.825 237.015411 14.742 265.010162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141719 PEPMASS=478.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=212631-79-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141719 SCANS=11995 55.053989 5.851 173.520782 2.542 265.010162 100.0 391.915405 2.946 END IONS BEGIN IONS TITLE=CCMSLIB00010141720 PEPMASS=478.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=212631-79-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141720 SCANS=11996 55.05397 7.558 173.52095 3.03 265.010162 100.0 391.916077 2.611 END IONS BEGIN IONS TITLE=CCMSLIB00010141721 PEPMASS=588.145 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=MCE-DRUG NAME=870823-12-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2 INCHI=InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 INCHIAUX=DNTVJEMGHBIUMW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141721 SCANS=11997 41.005356 0.631 41.007164 0.481 42.033886 2.318 43.017899 0.192 44.013138 0.255 50.015106 0.492 51.022961 11.229 53.038593 1.502 55.017822 1.921 56.013077 3.519 60.044254 0.524 63.022919 0.395 70.028618 12.712 72.044342 1.389 73.028358 0.339 74.023552 1.095 75.02285 0.287 76.030693 0.417 77.038528 23.569 78.046371 0.575 79.054115 1.344 91.054199 0.329 93.069847 0.218 95.049095 19.164 95.051834 0.279 98.023514 9.717 102.046349 1.897 103.054161 37.109001 103.057259 0.364 104.04937 0.281 104.061981 2.742 105.044685 3.593 105.069756 5.333 114.04641 0.522 115.054131 0.643 116.03405 3.543 117.057159 0.29 117.069626 0.189 121.064735 8.512 128.061966 3.074 129.05722 0.942 129.069855 0.274 130.065201 0.521 131.04332 0.432 131.045837 0.275 131.049072 100.0 131.051529 1.474 131.054916 0.955 131.060135 5.724 131.068192 0.457 131.071609 0.476 132.056854 1.381 132.080673 1.928 136.007355 0.443 136.051636 0.163 139.054153 0.274 140.049454 0.243 141.057175 0.224 141.069672 0.285 142.041245 2.406 143.048965 0.21 145.064667 0.598 148.075668 1.038 149.71315 0.343 149.715698 1.455 149.717896 1.001 151.018265 0.863 154.065048 4.894 155.060257 0.51 155.072937 3.595 156.056824 0.695 157.064758 0.963 158.072678 0.915 158.976257 1.086 160.075684 2.366 163.075546 0.436 166.065155 1.09 167.07309 1.614 169.052277 0.214 170.976639 0.585 171.080475 7.45 171.971588 5.602 172.966782 0.227 173.515488 0.5 173.521652 0.465 173.524429 1.058 173.527969 0.766 173.532654 0.639 174.091431 0.891 175.0755 1.119 181.064896 0.341 181.076172 0.483 182.060089 0.581 182.976242 0.243 183.068008 3.354 184.063156 0.32 184.075745 0.595 185.07103 0.378 185.987061 0.2 186.982513 0.21 192.102005 1.831 198.046326 0.424 198.091507 2.289 199.054138 0.26 199.086411 1.035 200.061951 1.278 201.069839 0.469 202.077637 0.614 202.086441 3.782 211.054321 0.488 212.049576 0.263 213.070114 0.169 220.046799 0.529 220.097015 82.440002 221.039246 0.183 222.04657 0.273 223.054733 0.258 224.062347 1.247 225.057571 0.344 225.070068 0.415 226.065048 0.176 226.077942 3.11 227.07312 0.639 227.085495 0.21 228.081116 0.603 228.093536 1.07 255.080475 0.29 255.091736 0.347 256.088226 0.343 256.099548 1.153 263.062408 0.295 264.057739 0.263 290.061066 0.434 291.057739 0.471 291.068604 6.053 298.018219 0.227 307.075867 0.305 311.026642 0.257 313.029297 0.255 319.063202 0.539 325.018524 0.225 325.029449 1.631 326.037506 5.528 327.020996 0.376 334.086945 1.674 337.029266 0.77 353.024689 0.366 354.032135 5.805 369.055634 28.978001 588.144836 1.12 END IONS BEGIN IONS TITLE=CCMSLIB00010141722 PEPMASS=588.145 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=MCE-DRUG NAME=870823-12-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2 INCHI=InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 INCHIAUX=DNTVJEMGHBIUMW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141722 SCANS=11998 41.005074 0.711 41.007164 0.542 55.017696 0.531 56.012947 0.494 60.044254 0.591 70.028503 10.481 72.04438 0.971 74.023407 0.912 79.053925 0.542 95.048965 1.974 98.023445 10.949 103.054054 7.051 105.069695 6.009 116.034012 3.993 121.064667 5.522 130.065277 0.588 131.049042 100.0 131.059311 3.102 131.068192 0.515 131.071609 0.536 132.056747 1.083 132.080612 1.808 148.075668 1.17 155.073563 0.578 158.072861 0.788 160.075653 2.666 163.075668 0.492 167.073303 0.83 170.977295 0.487 171.080551 3.308 171.971848 1.477 173.515488 0.564 173.528687 0.863 173.532654 0.72 174.091431 1.003 175.075729 0.547 183.068192 2.344 192.102066 2.064 198.091904 1.333 199.086319 0.65 202.086502 4.261 220.046799 0.596 220.097015 92.892998 326.038239 2.854 334.087769 1.067 354.032806 4.042 369.055817 32.652 588.144836 1.262 END IONS BEGIN IONS TITLE=CCMSLIB00010141723 PEPMASS=588.145 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=MCE-DRUG NAME=870823-12-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2 INCHI=InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 INCHIAUX=DNTVJEMGHBIUMW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141723 SCANS=11999 55.017696 0.531 56.012947 0.494 60.044254 0.591 70.028503 10.481 72.044327 0.655 74.023407 0.912 79.053925 0.542 95.048965 1.974 98.023445 10.949 103.054054 7.051 105.069695 6.009 116.034012 3.993 121.064667 5.522 130.065277 0.588 131.049026 100.0 131.059311 3.102 131.068192 0.515 131.071609 0.536 132.056747 1.083 132.080612 1.808 148.075668 1.17 155.073563 0.578 158.072861 0.788 160.075653 2.666 163.075668 0.492 167.073303 0.83 170.977295 0.487 171.080551 3.308 171.971848 1.477 173.515488 0.564 173.533463 0.481 174.091431 1.003 175.075729 0.547 183.068192 2.344 192.102066 2.064 198.091904 1.333 199.086319 0.65 220.097504 3.842 326.038239 2.854 334.087769 1.067 354.032806 4.042 369.056824 4.973 END IONS BEGIN IONS TITLE=CCMSLIB00010141724 PEPMASS=588.145 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=MCE-DRUG NAME=870823-12-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2 INCHI=InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 INCHIAUX=DNTVJEMGHBIUMW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141724 SCANS=12000 41.005062 0.86 41.007141 0.735 131.049347 4.14 173.532104 1.028 202.0867 2.952 220.097061 100.0 369.055847 46.117001 588.144836 1.8 END IONS BEGIN IONS TITLE=CCMSLIB00010141725 PEPMASS=588.145 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=MCE-DRUG NAME=870823-12-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2 INCHI=InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 INCHIAUX=DNTVJEMGHBIUMW-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141725 SCANS=12001 41.005081 0.765 41.007187 0.584 72.044418 1.045 131.049194 9.967 173.528687 0.929 202.086411 4.587 220.046799 0.642 220.09697 100.0 369.055603 35.150002 END IONS BEGIN IONS TITLE=CCMSLIB00010141731 PEPMASS=272.072 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=MCE-DRUG NAME=Prinaberel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1 INCHI=InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 INCHIAUX=MQIMZDXIAHJKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141731 SCANS=12007 41.038624 0.347 42.03389 0.358 43.017887 0.726 50.015121 0.769 51.022945 20.212999 52.030788 1.496 53.038532 4.946 55.01783 7.46 57.013504 23.889 63.022896 2.407 64.018158 0.271 65.038467 0.648 67.017555 0.775 67.054192 1.357 68.996849 0.558 74.015045 0.289 75.022888 0.281 76.030769 0.237 77.038391 13.817 78.046356 4.898 79.054001 21.188999 81.033417 1.15 83.029083 20.488001 87.022896 0.447 89.038361 2.974 90.033752 1.413 95.04612 0.21 95.049042 50.345001 95.052177 0.625 98.015038 0.454 104.049271 0.693 105.03334 2.919 105.044601 6.042 106.041306 0.901 106.06498 0.663 107.048973 77.948997 107.052353 0.872 107.05677 0.92 107.061584 0.795 109.028336 1.605 110.016258 0.217 110.039955 0.256 111.02401 0.226 113.038521 0.443 115.054184 0.612 117.032959 0.546 118.028702 0.317 123.022774 0.202 126.046417 0.259 129.034531 1.253 132.044235 0.736 133.028229 2.076 133.052155 0.72 134.036163 13.958 134.038513 0.26 134.060074 0.551 135.043945 2.066 138.031799 0.235 138.034897 17.077999 139.015762 0.245 139.018906 21.195 139.030151 5.215 139.054169 1.864 140.049423 0.707 141.069794 0.685 146.052536 0.271 149.715347 0.689 149.718521 0.408 150.035049 0.45 151.03894 1.894 160.039154 1.838 161.034866 0.441 167.072769 1.136 168.080688 0.773 169.064529 0.702 178.064606 0.469 196.075836 0.895 199.055801 0.473 201.058228 0.721 216.081955 0.53 224.070969 1.465 227.073975 0.555 272.071899 100.0 272.141907 0.64 END IONS BEGIN IONS TITLE=CCMSLIB00010141732 PEPMASS=272.072 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=MCE-DRUG NAME=Prinaberel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1 INCHI=InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 INCHIAUX=MQIMZDXIAHJKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141732 SCANS=12008 51.022755 1.486 53.038391 2.506 55.017651 0.791 65.038307 0.537 67.017555 0.775 68.996849 0.558 77.038223 13.817 78.046349 0.474 79.053909 21.188999 81.033356 0.598 83.028854 1.304 89.038277 2.974 95.048836 26.132999 104.049171 0.693 105.033257 2.919 105.044456 4.855 106.064842 0.649 107.048843 48.999001 107.05677 0.92 107.061584 0.795 117.032959 0.546 132.044235 0.736 133.028122 2.076 134.036057 5.993 135.0439 2.066 138.034775 8.565 139.018768 9.904 139.030212 1.597 141.069763 0.685 149.715332 0.689 150.035049 0.45 151.03894 1.894 160.039154 1.838 161.034866 0.441 167.072769 1.136 168.080688 0.773 169.064529 0.702 178.064606 0.469 196.075836 0.895 199.055801 0.473 201.058228 0.721 216.081955 0.53 224.070969 1.465 227.073975 0.555 272.071899 100.0 272.141907 0.64 END IONS BEGIN IONS TITLE=CCMSLIB00010141733 PEPMASS=272.072 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=MCE-DRUG NAME=Prinaberel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1 INCHI=InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 INCHIAUX=MQIMZDXIAHJKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141733 SCANS=12009 107.04863 0.593 272.071869 100.0 272.141907 0.64 END IONS BEGIN IONS TITLE=CCMSLIB00010141734 PEPMASS=272.072 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=MCE-DRUG NAME=Prinaberel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1 INCHI=InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 INCHIAUX=MQIMZDXIAHJKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141734 SCANS=12010 51.022755 3.033 53.038391 5.115 55.017651 1.614 65.038307 1.096 67.017555 1.581 68.996849 1.14 77.038223 28.198 78.046349 0.968 79.053909 43.244999 81.033356 1.221 83.028854 2.661 89.038277 6.07 95.048836 53.334 104.049171 1.414 105.033257 5.958 105.044456 9.909 106.064842 1.325 107.048843 100.0 107.05677 1.878 107.061584 1.623 117.032959 1.114 132.044235 1.503 133.028122 4.237 134.036057 12.23 135.0439 4.217 138.034775 17.481001 139.018768 20.212999 139.030212 3.259 141.069763 1.399 149.715332 1.407 150.035049 0.919 151.03894 3.865 160.039154 3.752 161.034866 0.901 167.072769 2.318 168.080688 1.578 169.064529 1.433 178.064606 0.958 196.075836 1.826 199.055801 0.965 201.058228 1.472 216.081955 1.083 224.070969 2.989 227.073975 1.133 272.072296 17.959 END IONS BEGIN IONS TITLE=CCMSLIB00010141735 PEPMASS=272.072 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=MCE-DRUG NAME=Prinaberel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1 INCHI=InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 INCHIAUX=MQIMZDXIAHJKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141735 SCANS=12011 51.022682 3.033 53.038338 4.114 55.017563 1.253 65.038307 1.096 67.017479 1.581 68.996849 1.14 77.0382 28.198 78.046196 0.968 79.053848 43.244999 83.028816 2.661 89.038193 5.807 95.048729 50.591 104.049187 1.236 105.033157 5.958 105.044334 9.146 106.064758 1.325 107.048729 100.0 107.056961 1.878 107.061584 1.623 117.032959 1.114 132.044006 1.503 133.028046 4.237 134.03595 12.23 135.043655 4.217 138.034653 17.481001 139.018646 20.212999 139.030197 3.22 141.069962 1.399 151.038773 3.627 160.038834 3.635 167.072525 2.318 168.080124 1.578 169.064529 1.433 178.064606 0.958 196.075592 1.826 199.055801 0.965 201.058334 1.472 216.081955 1.083 224.07074 2.989 227.073975 1.133 272.072174 17.959 END IONS BEGIN IONS TITLE=CCMSLIB00010141736 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velneperit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13- INCHIAUX=WGEWUYACXPEFPO-AULYBMBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141736 SCANS=12012 40.762039 0.187 41.038548 0.766 44.013138 0.516 45.349571 0.312 45.35173 0.323 51.004112 0.573 53.038555 2.742 55.054157 0.971 56.049316 2.147 57.0135 0.256 57.033413 0.8 57.069832 20.42 57.074596 0.452 65.038559 0.58 66.046333 0.367 67.041611 0.547 67.054092 0.333 68.994614 3.276 70.064949 0.707 75.004044 6.327 75.010262 0.227 76.01812 1.07 79.054131 19.665001 79.056236 0.329 81.067017 0.56 81.069771 77.819 81.071999 1.246 81.074989 1.366 81.078293 1.041 81.080956 0.448 82.064957 2.461 83.085449 0.454 86.03997 0.383 89.019646 0.26 91.054115 0.624 93.044716 0.316 93.057343 0.165 94.028763 0.218 94.052505 0.794 95.04908 0.525 96.024361 0.353 96.08049 0.408 98.08947 0.343 98.096298 6.654 99.004028 0.546 99.999336 0.239 103.029015 0.224 104.013031 5.867 107.073036 0.227 108.080727 2.002 109.064743 1.966 114.034935 0.767 116.030594 0.986 119.010315 0.632 121.039635 0.234 123.035248 1.099 124.019264 1.831 126.014931 3.226 126.037186 0.596 126.091316 6.474 139.050079 0.178 142.029861 0.225 143.041504 6.264 144.025543 0.746 144.047775 0.695 146.021179 4.185 149.700516 0.154 149.70459 0.157 149.70903 0.196 149.712219 0.369 149.713928 0.758 149.716675 1.04 149.719833 0.288 149.724869 0.282 154.03215 1.517 161.05217 0.23 162.058701 0.573 163.015701 0.625 163.023026 0.436 163.036011 0.429 163.039627 0.597 163.047806 100.0 163.055328 0.476 163.058182 0.279 163.063644 0.327 163.080063 0.759 164.031784 13.452 172.042892 0.411 173.032288 0.321 173.516708 0.333 173.521408 0.173 173.523468 0.542 173.526031 0.539 173.528809 0.368 189.027283 3.268 191.042587 0.167 199.047821 0.451 201.06459 0.346 225.06337 0.25 237.063873 0.163 253.095078 4.554 270.121613 0.95 271.03656 0.608 271.05249 0.55 271.105621 94.057999 271.173859 0.564 288.132263 16.364 334.083405 5.363 408.156189 14.925 END IONS BEGIN IONS TITLE=CCMSLIB00010141737 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velneperit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13- INCHIAUX=WGEWUYACXPEFPO-AULYBMBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141737 SCANS=12013 41.038509 0.766 45.349571 0.312 45.35173 0.323 53.038376 0.571 55.054081 0.971 56.049305 2.147 57.033257 0.46 57.069832 20.42 57.074596 0.452 67.054092 0.333 70.064812 0.707 79.053986 4.729 81.069679 56.293999 81.074989 1.366 81.078293 1.041 81.080956 0.448 82.064888 2.461 91.054008 0.624 96.08049 0.408 98.08947 0.343 98.096298 6.654 108.080711 2.002 109.064674 1.711 126.037186 0.596 126.091316 6.474 144.047821 0.695 154.03215 1.517 162.058701 0.573 163.015701 0.625 163.023026 0.436 163.036011 0.429 163.047943 100.0 163.063644 0.327 163.080063 0.759 164.031921 1.445 172.043015 0.411 173.516708 0.333 173.526047 0.539 173.528809 0.368 189.027512 3.157 201.06459 0.346 253.095428 4.554 270.121735 0.95 271.03656 0.608 271.05249 0.55 271.105621 94.057999 271.173859 0.564 288.132263 16.364 334.083496 5.363 408.156189 14.925 END IONS BEGIN IONS TITLE=CCMSLIB00010141738 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velneperit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13- INCHIAUX=WGEWUYACXPEFPO-AULYBMBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141738 SCANS=12014 41.038509 0.766 53.038376 0.571 55.054081 0.971 56.049305 2.147 57.033257 0.46 57.069687 20.42 57.074596 0.452 67.054092 0.333 70.064812 0.707 79.053986 4.729 81.069656 56.293999 81.074989 1.366 81.078293 1.041 81.080956 0.448 82.064888 2.461 91.054008 0.624 96.08049 0.408 98.08947 0.343 98.09623 6.654 108.080681 2.002 109.064613 1.711 126.037186 0.596 126.091232 5.959 144.047928 0.331 154.032242 0.62 163.015701 0.625 163.023026 0.436 163.047943 100.0 163.080063 0.759 164.031921 1.445 173.516708 0.333 189.027466 3.157 201.06459 0.346 253.09584 4.554 271.106628 2.414 END IONS BEGIN IONS TITLE=CCMSLIB00010141739 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velneperit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13- INCHIAUX=WGEWUYACXPEFPO-AULYBMBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141739 SCANS=12015 57.069958 18.625 81.07003 3.373 98.09655 1.869 108.080772 1.76 109.064919 0.433 126.091431 6.883 144.047775 0.739 154.032227 1.613 162.058701 0.609 163.036011 0.456 163.047989 30.607 172.043015 0.437 173.526047 0.573 189.027618 1.167 253.095032 3.643 270.121613 1.011 271.03656 0.646 271.05249 0.585 271.105713 100.0 271.173859 0.599 288.132507 7.704 334.083618 5.702 408.15683 2.041 END IONS BEGIN IONS TITLE=CCMSLIB00010141740 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Velneperit [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13- INCHIAUX=WGEWUYACXPEFPO-AULYBMBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141740 SCANS=12016 45.349571 0.608 45.35173 0.629 57.069889 25.43 98.096359 0.629 108.08065 1.003 126.09127 8.399 154.031891 1.333 163.047882 13.54 163.063644 0.637 173.528809 0.717 253.094452 1.102 270.121887 1.749 271.105438 100.0 288.132141 31.868999 334.083313 7.444 408.156097 29.065001 END IONS BEGIN IONS TITLE=CCMSLIB00010141741 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141741 SCANS=12017 41.038639 0.455 46.130325 1.267 46.132988 1.93 51.022919 1.737 53.038605 1.477 56.049419 1.574 63.022877 1.017 65.038536 9.717 67.054146 0.49 69.033379 1.451 77.038521 1.926 78.046356 3.581 79.054138 3.282 89.038445 0.623 91.054146 25.861 92.049469 0.465 93.06974 1.193 95.049072 8.598 102.04628 0.855 103.054092 4.144 104.049339 1.013 104.061958 5.198 105.044655 1.506 105.057205 10.483 106.065002 2.799 107.085304 6.279 115.054138 1.855 116.049416 1.179 117.057205 3.405 117.069763 3.165 118.065018 4.012 119.060303 0.923 119.073296 2.525 119.085335 64.552002 119.087563 0.44 119.09034 0.402 119.09259 1.071 119.094757 1.124 120.068146 7.451 128.049316 0.591 129.044556 0.357 129.057175 0.646 130.065063 1.867 131.060333 1.422 132.06813 9.743 132.080643 10.444 133.064438 1.111 133.075882 2.354 134.059952 1.218 134.083679 5.958 134.095779 0.955 135.080093 5.228 140.049225 0.34 142.052429 1.227 143.060303 2.242 143.073135 0.813 144.055405 0.593 144.080688 8.646 145.076096 1.538 145.088654 0.955 147.091568 3.906 149.705765 0.712 149.712921 0.96 149.715775 2.254 149.718338 1.211 149.720108 0.484 149.729919 0.478 155.060165 0.87 156.055359 0.452 157.063202 0.794 159.091782 1.368 160.099655 1.133 161.07106 1.094 162.091263 2.677 163.099136 6.687 169.063309 0.39 169.076309 0.917 170.071289 0.807 173.521103 1.082 173.523605 1.317 173.526474 0.888 173.532593 0.755 177.102737 1.601 178.110123 10.894 181.063507 0.348 182.071259 0.34 184.086929 0.887 198.066132 1.437 242.070984 0.649 243.079163 0.879 243.09111 0.474 244.087067 1.784 245.095261 1.017 246.102539 1.433 254.071487 0.846 254.103394 1.194 255.079315 0.495 256.086884 1.199 257.094635 0.922 258.102631 1.137 259.097717 0.352 260.105743 2.615 268.086914 0.536 270.102966 0.478 271.097992 0.521 273.113861 4.123 275.126831 1.761 281.082367 0.806 282.090179 1.394 283.097961 9.183 284.105865 8.345 285.113739 11.831 286.121521 20.017 287.129333 13.73 288.137054 2.661 295.097778 0.507 297.113495 0.438 301.108398 3.633 303.124237 0.764 312.124329 0.797 312.127777 1.44 313.108398 3.845 313.145416 2.973 315.124634 2.525 316.11908 2.205 318.111084 1.089 328.119293 5.146 329.125977 1.435 330.135925 1.025 331.154785 4.062 342.134766 11.636 343.131439 6.254 343.142151 0.377 344.146912 2.549 344.150482 0.524 355.131348 1.157 356.13443 6.962 357.142609 8.374 368.137695 0.967 369.14566 16.844 370.15451 8.63 370.166168 0.593 371.161652 6.498 372.168182 1.483 388.177032 1.45 397.177856 2.887 415.1875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141742 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141742 SCANS=12018 46.130325 1.267 46.132988 1.93 56.049419 1.574 65.038498 0.779 69.033379 1.451 79.054077 1.011 91.054092 7.637 103.053902 1.205 104.049301 1.013 104.061951 0.875 105.057205 10.483 106.065002 2.799 107.085304 6.279 115.054146 0.859 116.049583 0.866 117.057266 3.405 117.069717 2.618 118.065002 4.012 119.073624 2.525 119.08522 64.552002 119.09259 1.071 119.094757 1.124 120.068153 7.451 130.065155 1.867 131.060486 1.422 132.068146 9.743 132.080643 10.444 133.064438 1.111 133.075851 2.354 134.060089 1.218 134.083679 5.958 134.095779 0.955 135.080093 5.228 143.060379 1.736 143.073135 0.813 144.080688 8.646 145.076096 1.538 145.088654 0.955 147.091568 3.906 159.091782 1.368 160.099655 1.133 161.07106 1.094 162.091263 2.677 163.099136 6.687 169.076309 0.917 173.520355 1.082 173.532593 0.755 177.102737 1.601 178.110123 10.894 184.087021 0.887 198.066132 1.437 245.0961 0.96 246.102402 1.433 254.103394 1.194 260.105743 2.615 273.113861 4.123 275.126831 1.761 284.105988 3.672 285.113861 11.831 286.121552 20.017 287.129456 13.73 288.137085 2.661 301.108398 3.633 303.124237 0.764 312.127777 1.44 313.108459 3.845 313.145416 2.973 315.124634 2.525 316.11908 2.205 318.11087 0.987 328.119293 5.146 329.125977 1.435 330.135925 1.025 331.154785 4.062 342.134766 11.636 343.132111 6.254 344.146912 2.549 355.131348 1.157 356.13443 6.962 357.142609 8.374 368.137939 0.967 369.145721 16.844 370.155121 8.63 371.161743 6.498 372.168182 1.483 388.177032 1.45 397.177856 2.887 415.1875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141743 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141743 SCANS=12019 56.049484 2.944 65.038498 1.456 69.033508 2.713 79.054077 1.891 91.054138 14.282 103.053902 2.254 104.049301 1.894 104.061951 1.636 105.057228 19.604 106.065071 5.235 107.085373 11.742 115.054146 1.607 116.049583 1.619 117.057281 6.368 117.069679 4.897 118.065102 7.504 119.073555 4.723 119.085434 100.0 119.09259 2.004 120.068184 13.933 130.065155 3.492 131.060486 2.659 132.068146 18.219999 132.080688 19.531 133.064667 2.078 133.075867 4.402 134.060089 2.278 134.08374 11.142 135.080444 2.135 143.060379 3.247 143.073135 1.521 144.08078 12.959 145.076096 2.876 147.091568 7.305 159.091782 2.559 160.099869 2.119 161.07106 2.046 162.091324 5.007 163.099167 7.981 169.076309 1.714 173.532593 1.413 177.102737 2.994 178.110199 20.372999 184.087021 1.658 198.06601 2.688 245.0961 1.796 246.102402 2.68 260.105743 4.89 273.113861 7.711 275.126831 3.294 284.105988 6.866 285.113739 22.125 286.12149 37.433998 287.129333 18.566999 288.136902 4.976 301.108643 6.794 303.124237 1.429 312.127777 2.692 313.108459 4.315 313.14505 3.076 315.124298 2.034 316.11908 4.123 318.11087 1.846 328.118835 9.624 329.125031 2.684 330.135437 1.476 331.154114 2.587 342.13446 11.987 343.133148 5.493 344.146118 2.317 355.131165 2.163 356.133423 13.02 357.143829 3.33 369.145111 10.365 370.154663 4.601 371.160309 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010141744 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141744 SCANS=12020 46.130325 1.267 46.132988 1.93 119.085037 64.552002 119.095055 1.124 133.06427 1.055 135.079941 5.228 369.145477 3.024 371.161346 1.588 415.187469 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141745 PEPMASS=415.188 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=MCE-DRUG NAME=Cyt387 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1 INCHI=InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) INCHIAUX=ZVHNDZWQTBEVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141745 SCANS=12021 56.049316 1.677 69.033211 1.859 91.053947 3.89 105.057121 3.927 106.064751 1.303 107.085175 5.245 117.05722 1.34 117.069855 1.383 118.064842 4.084 119.07373 2.49 119.085228 100.0 119.094383 1.537 120.067894 1.612 130.065155 1.502 132.068161 4.857 132.080582 11.917 133.064377 1.62 133.075806 2.012 134.083572 5.269 134.095779 1.612 135.080215 4.763 144.080612 14.592 145.088654 1.612 147.091583 3.508 160.099411 1.628 162.091171 3.346 163.099106 11.285 173.520355 1.825 178.109985 11.414 198.066391 1.211 254.103394 2.016 285.114044 16.278 286.121826 8.047 287.129547 23.172001 288.137817 1.217 301.107971 3.518 313.108459 6.489 313.145599 5.017 315.124786 4.261 328.120117 4.907 329.127167 1.873 330.136292 1.73 331.155029 6.855 342.134949 19.636999 343.131622 10.555 344.147308 4.302 355.131592 1.295 356.135651 9.458 357.142365 14.132 368.137939 1.631 369.145966 28.427 370.155243 14.565 371.162048 10.966 372.168182 2.503 388.177032 2.446 397.177856 4.872 415.187683 21.969 END IONS BEGIN IONS TITLE=CCMSLIB00010141746 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141746 SCANS=12022 42.033882 0.108 45.033527 0.184 45.765114 0.194 50.262566 0.054 50.767117 0.249 56.049484 0.175 57.01355 0.408 59.029247 0.163 62.015118 0.075 63.022926 1.168 65.038559 0.206 70.065102 1.059 81.013496 0.492 83.029182 2.99 85.007271 0.052 86.015083 0.332 87.022911 1.67 88.030701 0.186 89.038536 0.916 91.054176 0.231 97.076012 0.64 98.015121 0.169 99.022827 0.05 100.075645 0.944 105.013504 0.51 106.02137 0.064 107.029144 0.576 109.00721 0.058 109.044823 0.147 110.015106 0.501 111.022896 1.176 112.030663 0.069 113.038544 0.889 120.03701 0.071 122.015068 0.243 123.022957 0.064 128.094391 0.271 129.013519 0.433 131.029144 0.495 131.999481 0.147 133.007385 0.103 133.044815 3.262 134.015106 0.304 135.022934 0.248 136.030746 0.148 137.038589 0.78 138.046402 0.113 139.054306 0.043 143.11795 0.048 144.037094 0.16 146.014938 0.057 146.052719 0.822 149.038696 0.055 149.703964 0.06 149.707886 0.061 149.711563 0.07 149.715485 0.214 149.717957 0.16 149.721313 0.059 149.729996 0.051 150.046448 0.178 151.035385 0.512 152.062057 0.278 153.013565 0.144 154.02124 0.047 155.029114 0.416 156.036926 0.139 157.044846 2.983 158.052795 0.047 161.038605 3.479 162.046417 3.208 163.046188 0.108 163.054245 14.403 163.058304 0.046 163.062241 0.106 164.04335 0.474 164.062149 0.259 168.037109 0.309 170.05278 4.285 170.057098 0.057 173.51767 0.102 173.521683 0.084 173.524017 0.182 173.526718 0.169 173.531723 0.096 173.534927 0.09 174.127686 0.076 175.035522 0.4 177.05127 0.574 179.029282 2.013 180.037125 1.918 181.041275 0.083 181.044907 9.653 182.043365 0.06 182.052795 9.83 183.040253 0.08 183.042679 0.104 183.045441 0.112 183.048157 0.266 183.05098 0.588 183.053131 0.417 183.057053 0.767 183.060547 86.671997 183.068024 0.195 183.070084 0.735 183.072815 0.232 183.075668 0.173 183.078125 0.072 183.081192 0.066 183.083878 0.051 183.099533 0.124 184.06398 0.126 184.068436 0.06 186.047668 0.867 188.043365 2.658 199.035507 0.299 200.043365 1.257 201.037231 0.071 201.040161 0.201 201.042374 0.202 201.051163 28.327 201.059814 0.096 201.062225 0.189 201.065384 0.07 201.070847 0.306 202.053741 0.05 202.059082 4.293 202.146637 0.196 203.022247 0.362 203.031174 0.266 203.039062 0.06 203.04274 0.1 203.049118 0.14 203.052338 0.215 203.055634 0.656 203.057785 0.471 203.066803 100.0 203.0755 0.576 203.078049 0.721 203.081192 0.247 203.084549 0.108 203.088348 0.11 203.096878 0.043 203.102356 0.253 203.111618 0.341 203.124435 0.174 204.038437 0.125 204.070343 0.106 211.067078 0.129 247.180786 2.176 451.2565 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010141747 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141747 SCANS=12023 50.76506 0.191 50.767776 0.211 70.06514 0.513 97.07605 0.192 100.075714 0.447 170.053482 0.24 173.51767 0.202 173.527695 0.334 173.531723 0.191 173.534927 0.179 183.06076 33.834999 183.099533 0.246 188.043732 0.23 201.051483 6.601 201.070374 0.493 202.059418 0.965 203.022247 0.718 203.031174 0.528 203.066864 100.0 203.089233 0.219 203.102356 0.502 203.111618 0.677 203.124435 0.345 211.06723 0.235 247.18103 3.369 451.2565 1.347 END IONS BEGIN IONS TITLE=CCMSLIB00010141748 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141748 SCANS=12024 70.06514 0.821 97.07605 0.307 100.075783 0.715 170.053482 0.384 173.527985 0.508 183.06076 54.123001 183.099533 0.393 188.043732 0.368 201.051453 10.559 201.070374 0.789 202.059418 1.544 203.022736 0.714 203.031189 0.566 203.066956 100.0 203.089233 0.35 203.102631 0.438 203.111786 0.691 211.06723 0.376 END IONS BEGIN IONS TITLE=CCMSLIB00010141749 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141749 SCANS=12025 50.767742 0.211 100.075546 0.194 173.51767 0.202 173.531723 0.191 173.534927 0.179 183.06102 0.547 201.052231 0.361 203.022095 0.718 203.031143 0.528 203.066833 100.0 203.102539 0.502 203.11142 0.677 203.124313 0.345 247.181107 1.77 END IONS BEGIN IONS TITLE=CCMSLIB00010141750 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141750 SCANS=12026 50.76506 0.243 50.767815 0.252 173.52742 0.425 183.061203 0.249 203.022064 0.68 203.031204 0.578 203.066818 100.0 203.101868 0.435 203.111725 0.717 203.124619 0.274 247.181 4.283 451.2565 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010141751 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141751 SCANS=12027 70.06514 0.821 97.07605 0.307 100.075783 0.715 170.053482 0.384 183.060745 54.123001 183.099533 0.393 188.043732 0.368 201.051407 10.559 201.070374 0.789 202.059418 1.544 203.022736 0.714 203.031189 0.566 203.06694 100.0 203.102631 0.438 203.111786 0.691 211.06723 0.376 END IONS BEGIN IONS TITLE=CCMSLIB00010141752 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141752 SCANS=12028 50.767742 0.211 100.075546 0.194 173.51767 0.202 173.534927 0.179 183.06102 0.547 201.052231 0.361 203.022095 0.718 203.031143 0.528 203.066833 100.0 203.102539 0.502 203.11142 0.677 203.124313 0.345 247.181152 1.77 END IONS BEGIN IONS TITLE=CCMSLIB00010141753 PEPMASS=451.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vanoxerine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141753 SCANS=12029 50.76506 0.243 50.767815 0.252 173.52742 0.425 183.061203 0.249 203.022064 0.68 203.031204 0.578 203.066803 100.0 203.101868 0.435 203.111725 0.717 203.124619 0.274 247.180969 4.283 451.256683 1.713 END IONS BEGIN IONS TITLE=CCMSLIB00010141754 PEPMASS=868.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Olcegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 INCHI=InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 INCHIAUX=ITIXDWVDFFXNEG-JHOUSYSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141754 SCANS=12030 56.04953 3.106 67.054207 10.1 79.041603 4.321 80.049324 4.188 84.080597 43.713001 93.057228 4.632 94.065025 3.912 104.049515 3.942 106.065117 7.536 107.060326 10.693 110.060028 4.371 121.075874 9.294 132.044388 100.0 147.054993 7.842 149.070908 26.731001 149.7146 15.787 149.71698 16.421 149.722672 6.374 163.054184 3.515 164.118256 66.707001 173.515961 12.879 173.518799 17.414 173.522018 19.799999 173.525467 23.042 173.527191 7.892 173.534286 7.753 187.0867 49.868 203.066467 10.326 232.144836 21.107 258.124023 75.795998 292.213715 28.344 END IONS BEGIN IONS TITLE=CCMSLIB00010141755 PEPMASS=868.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Olcegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 INCHI=InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 INCHIAUX=ITIXDWVDFFXNEG-JHOUSYSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141755 SCANS=12031 84.080482 73.07 121.075722 11.678 132.044205 47.612999 147.054535 10.274 149.070847 44.416 149.722672 10.655 164.118225 60.728001 173.515961 21.528 173.518799 29.108999 173.534286 12.961 187.086685 50.693001 203.066467 17.261 232.145081 27.754999 258.124237 100.0 292.21402 34.911999 END IONS BEGIN IONS TITLE=CCMSLIB00010141756 PEPMASS=868.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Olcegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 INCHI=InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 INCHIAUX=ITIXDWVDFFXNEG-JHOUSYSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141756 SCANS=12032 84.080482 100.0 121.075722 15.981 132.044205 65.161003 147.054535 14.061 149.070847 60.785999 164.118164 83.110001 173.515961 29.462999 173.534286 17.737 187.086685 69.375999 258.124207 49.337002 END IONS BEGIN IONS TITLE=CCMSLIB00010141757 PEPMASS=868.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Olcegepant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 INCHI=InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 INCHIAUX=ITIXDWVDFFXNEG-JHOUSYSJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141757 SCANS=12033 164.118301 46.880001 173.518799 29.108999 203.066467 17.261 232.145081 27.754999 258.124237 100.0 292.21402 34.911999 END IONS BEGIN IONS TITLE=CCMSLIB00010141758 PEPMASS=974.303 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=MCE-DRUG NAME=Navitoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1 INCHI=InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 INCHIAUX=JLYAXFNOILIKPP-KXQOOQHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141758 SCANS=12034 100.075607 19.891001 115.054192 15.612 141.069855 48.148998 142.077713 64.061996 149.714584 24.304001 149.718185 30.969 163.031158 17.516001 173.514099 30.219 173.524323 73.213997 173.528397 64.051003 173.533112 35.167 177.046753 100.0 189.101974 21.125999 233.110001 24.110001 END IONS BEGIN IONS TITLE=CCMSLIB00010141759 PEPMASS=974.303 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=MCE-DRUG NAME=Navitoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1 INCHI=InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 INCHIAUX=JLYAXFNOILIKPP-KXQOOQHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141759 SCANS=12035 100.075607 31.055 149.718307 48.351002 163.031158 27.346001 173.514099 47.18 173.528397 100.0 173.533112 54.904999 177.046997 79.595001 189.101974 32.983002 233.110001 37.640999 END IONS BEGIN IONS TITLE=CCMSLIB00010141761 PEPMASS=974.303 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=MCE-DRUG NAME=Navitoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1 INCHI=InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 INCHIAUX=JLYAXFNOILIKPP-KXQOOQHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141761 SCANS=12037 100.075607 39.015999 163.031158 34.356998 173.514099 59.275002 173.533112 68.980003 177.046997 100.0 189.101974 41.438999 233.109894 43.873001 END IONS BEGIN IONS TITLE=CCMSLIB00010141762 PEPMASS=375.207 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=MCE-DRUG NAME=Evocalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 INCHIAUX=RZNUIYPHQFXBAN-XLIONFOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141762 SCANS=12038 50.015179 0.685 51.02301 2.64 51.025593 0.1 52.030819 0.181 53.038654 1.0 55.280602 0.097 55.283325 0.094 56.049526 1.285 58.065193 0.207 62.015121 0.079 63.022945 2.399 65.038589 2.17 66.046455 0.174 68.049492 0.519 70.065186 0.558 74.015114 1.659 75.022942 1.05 76.030769 1.454 77.038612 2.275 78.046425 2.189 79.054283 7.056 81.033516 0.059 86.015099 0.257 87.022942 0.677 89.038605 3.302 90.046448 1.696 91.05426 1.648 92.062057 0.592 93.033592 0.078 93.057487 0.041 93.069954 0.059 95.049187 8.683 95.051987 0.108 98.015137 1.58 99.022949 0.697 100.030785 0.52 101.038673 0.13 102.04644 4.247 103.05426 0.408 104.049538 0.098 104.062096 0.34 105.044785 1.25 105.057388 0.136 105.069962 0.145 106.065186 0.146 107.049232 1.548 108.044464 0.215 109.065002 0.061 110.015137 0.246 111.022964 0.37 113.038612 0.056 114.04641 0.048 115.049538 0.125 115.054298 15.194 115.058411 0.141 116.049515 0.058 116.062111 0.374 117.033577 0.094 117.057358 0.475 117.069969 0.467 118.065201 2.318 118.06768 0.049 119.049248 0.451 119.073036 4.348 119.99942 0.079 120.080894 0.13 121.007309 0.104 122.01516 0.763 123.022964 0.423 124.0308 0.3 125.038635 0.451 126.046478 2.604 127.054329 6.584 128.049606 0.071 128.056549 0.089 128.062119 20.216999 128.064301 0.261 128.067108 0.165 129.044846 0.356 129.064163 0.058 129.069931 11.4 129.072144 0.113 129.074768 0.094 130.05954 0.094 130.062286 0.061 130.065216 15.382 130.067581 0.113 130.070862 0.06 130.077744 0.17 131.073059 2.348 131.085678 0.145 132.068237 0.063 132.080917 0.114 135.022903 0.049 135.044174 0.478 135.055405 0.043 139.054398 0.221 140.06218 0.087 141.057419 0.056 141.069962 0.412 142.06517 0.47 142.07785 0.665 143.073059 2.092 144.044479 0.201 144.080917 1.784 145.058167 0.062 145.064926 10.159 145.067383 0.156 145.071701 0.081 145.076157 0.073 145.088699 0.5 146.060165 0.422 146.096512 0.059 147.091782 0.09 149.700577 0.082 149.703217 0.12 149.70752 0.116 149.712585 0.139 149.715347 0.241 149.718231 0.124 149.723923 0.082 149.726746 0.166 150.046799 0.064 151.05452 0.059 152.06221 7.912 152.07019 0.074 153.054718 0.97 153.062653 0.168 153.070007 23.226 153.072723 0.328 153.076721 0.162 153.079453 0.086 154.065201 0.379 154.070358 0.088 154.077835 11.973 155.050583 0.044 155.056458 0.43 155.060654 4.972 155.06749 0.074 155.07164 0.081 155.073532 0.192 155.075974 0.201 155.078094 0.615 155.085602 100.0 155.092957 0.737 155.09642 1.063 155.10022 0.108 155.108826 0.485 155.115814 0.588 155.118622 0.049 155.124023 0.256 155.13266 0.194 156.057343 0.046 156.080902 2.649 156.088974 0.207 157.088715 0.38 158.096558 3.621 158.100449 0.045 159.09169 0.055 159.10437 6.494 160.075775 0.048 160.099579 0.667 160.112183 0.355 162.055099 3.735 163.050385 1.942 164.062653 0.05 164.070755 9.593 164.078979 0.066 173.515106 0.124 173.521561 0.054 173.524017 0.149 173.526764 0.088 173.529465 0.097 173.534088 0.136 174.055161 0.079 175.123047 0.173 176.070908 0.204 176.106934 0.046 184.07605 0.062 186.091583 0.935 188.070862 0.231 191.081497 0.097 193.097473 0.141 202.086533 2.84 203.094498 0.053 204.084702 0.054 204.087555 0.092 204.090912 0.286 204.093094 0.244 204.102158 41.483002 204.111176 0.184 204.113449 0.289 204.116684 0.108 204.11972 0.064 219.113327 6.258 221.078262 0.263 221.090103 0.222 221.110336 0.662 221.129074 38.216 221.169739 0.153 221.180283 0.259 275.18042 0.084 375.207275 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010141763 PEPMASS=375.207 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=MCE-DRUG NAME=Evocalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 INCHIAUX=RZNUIYPHQFXBAN-XLIONFOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141763 SCANS=12039 55.280602 0.111 55.283325 0.108 56.049595 0.196 68.0495 0.109 70.065269 0.116 77.038811 0.236 79.054367 0.243 95.049263 0.621 115.054466 2.448 127.054848 0.229 128.062393 0.793 129.070114 2.868 130.065353 1.817 143.073029 0.154 144.0811 0.153 145.065063 0.773 145.088608 0.106 152.062241 0.314 153.070129 12.828 154.078049 5.078 155.056458 0.493 155.062317 0.934 155.085693 100.0 155.096924 1.218 155.108826 0.556 155.115814 0.674 155.124023 0.294 155.13266 0.222 156.081253 0.508 156.08905 0.187 158.096817 0.88 159.104675 0.96 160.099396 0.177 162.05545 0.779 163.050446 0.132 164.070938 2.021 173.515106 0.142 173.529465 0.111 173.534088 0.156 186.09166 0.226 202.086884 1.174 204.102432 9.882 219.113495 5.865 221.078262 0.301 221.090103 0.255 221.110336 0.758 221.129105 43.789001 221.169739 0.175 221.180283 0.297 275.18042 0.096 375.207275 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010141764 PEPMASS=375.207 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=MCE-DRUG NAME=Evocalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 INCHIAUX=RZNUIYPHQFXBAN-XLIONFOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141764 SCANS=12040 56.049595 0.196 68.0495 0.109 70.065269 0.116 77.038811 0.236 79.054367 0.243 95.049263 0.621 115.054466 2.448 127.054848 0.229 128.062393 0.793 129.070114 2.868 130.065353 1.817 143.073029 0.154 144.0811 0.153 145.065063 0.773 145.088608 0.106 152.062241 0.314 153.070129 12.828 154.078033 5.078 155.0569 0.488 155.062317 0.934 155.085754 100.0 155.108963 0.356 155.115936 0.674 155.13266 0.222 156.081253 0.508 158.096817 0.88 159.104675 0.96 160.099396 0.177 162.05545 0.779 163.050446 0.132 164.070953 2.021 173.515106 0.142 173.533295 0.156 186.09166 0.226 202.086868 1.174 204.102432 9.882 219.113235 0.139 221.129303 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010141765 PEPMASS=375.207 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=MCE-DRUG NAME=Evocalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 INCHIAUX=RZNUIYPHQFXBAN-XLIONFOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141765 SCANS=12041 55.280602 0.142 153.070282 0.169 155.05603 0.628 155.0858 100.0 155.115997 0.676 156.089172 0.239 173.529465 0.141 202.087112 0.203 204.102615 1.539 219.113541 7.475 221.078262 0.384 221.090179 0.324 221.110336 0.966 221.129135 55.804001 221.169739 0.223 221.180237 0.379 275.18042 0.122 375.207275 0.706 END IONS BEGIN IONS TITLE=CCMSLIB00010141766 PEPMASS=375.207 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=MCE-DRUG NAME=Evocalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 INCHIAUX=RZNUIYPHQFXBAN-XLIONFOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141766 SCANS=12042 55.283325 0.12 153.070038 0.226 154.078506 0.125 155.085526 100.0 155.096924 1.348 155.108734 0.615 155.115509 0.651 155.124023 0.325 156.088882 0.143 164.070633 0.141 173.535248 0.118 202.086853 0.451 204.102341 3.367 219.113434 5.446 221.078278 0.252 221.089996 0.189 221.129059 37.436001 221.180344 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010141767 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141767 SCANS=12043 42.033913 0.783 44.049564 0.431 44.979382 0.539 45.033543 0.705 51.022984 1.976 53.038616 0.618 55.054272 10.203 56.049526 4.152 58.06517 3.762 59.049164 20.121 59.052746 0.604 63.022945 0.624 65.038551 0.674 67.041626 0.559 67.05423 2.246 68.0131 0.673 68.049492 1.363 69.057442 0.569 69.069901 0.934 70.065125 3.388 77.038582 1.781 78.046364 0.4 79.05426 1.043 80.049507 2.94 81.057503 0.772 81.069923 1.242 82.06514 9.928 83.072861 0.697 84.080795 17.101 85.088631 2.371 87.022949 0.653 88.075691 13.669 89.038551 1.84 90.046371 0.779 91.054344 0.759 93.05732 1.513 94.065224 1.256 95.049141 8.002 95.07296 0.655 96.080788 4.117 98.015083 0.587 98.08931 0.543 98.096451 11.205 99.023041 0.312 102.091301 0.466 104.049454 1.021 105.033478 13.842 105.044716 0.998 108.073479 0.496 108.080795 7.848 109.007271 0.308 109.088875 0.916 110.015152 0.41 110.087746 0.558 110.096458 19.076 111.022919 0.418 111.104279 2.744 112.112122 2.531 113.038582 0.725 114.091393 15.085 115.054245 2.923 116.049438 1.856 117.057274 1.881 122.015137 0.475 123.022835 0.365 125.107506 1.568 127.035484 16.789 132.044464 3.255 137.03862 0.746 138.091705 0.99 139.054276 2.089 140.107071 39.563999 142.116119 0.307 142.122726 100.0 144.044449 0.386 145.052231 17.023001 146.015121 0.293 146.060471 0.534 149.038681 0.438 149.699615 0.366 149.703766 0.471 149.71138 0.954 149.714233 0.827 149.716965 1.225 149.719147 0.395 149.722839 0.994 149.726379 0.578 149.734375 0.332 150.054977 0.383 155.118408 0.668 156.102158 0.648 160.021469 0.307 160.039368 1.447 162.037231 0.349 162.055099 2.913 163.054337 1.502 164.062149 6.127 165.070038 40.695 166.077896 22.483999 168.03714 1.068 168.056976 0.655 173.512894 0.646 173.516174 0.932 173.521744 1.097 173.524155 1.984 173.526871 0.917 173.530121 1.446 173.534439 0.672 174.046646 2.534 177.042191 2.807 178.032516 1.903 180.062317 1.299 181.044952 0.305 183.060593 0.723 188.016556 0.654 188.043304 0.859 189.02449 31.781 190.032288 9.845 192.037109 0.393 194.052765 4.121 195.060822 0.775 197.128479 1.004 202.032318 1.09 211.055206 0.333 212.043365 0.414 214.059113 1.663 215.067047 0.941 217.019699 25.59 218.027512 16.827 233.058121 0.823 235.05925 0.646 235.06192 0.443 235.073303 95.560997 235.084366 0.395 235.08699 0.597 236.076477 0.499 258.073914 0.755 290.115814 2.582 304.131775 0.763 316.060913 12.726 316.10321 0.56 344.055725 7.365 375.167084 1.427 387.168365 1.389 393.216248 1.758 433.210632 4.614 736.264893 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010141768 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141768 SCANS=12044 55.054298 5.849 56.049545 4.152 58.065178 3.762 59.049168 20.121 59.052746 0.604 67.054253 2.246 68.049515 1.363 69.057442 0.569 69.069923 0.934 70.065132 3.388 79.054283 1.043 80.049553 2.94 81.057625 0.772 81.069962 1.242 82.065147 9.928 83.072861 0.697 84.080803 17.101 85.088631 2.371 88.075691 13.669 91.054428 0.759 93.057404 1.513 94.065331 1.256 95.049347 0.57 95.072998 0.655 96.080795 4.117 98.08931 0.543 98.096481 11.205 102.091301 0.466 108.073479 0.496 108.080803 7.848 109.088875 0.916 110.087746 0.558 110.096466 19.076 111.104294 2.744 112.112137 2.531 114.0914 15.085 125.107506 1.568 127.035484 16.789 132.044647 2.634 138.091705 0.99 140.107101 39.563999 142.122742 100.0 145.052414 3.315 146.060471 0.534 155.118408 0.668 156.102158 0.648 162.055328 2.089 165.070175 3.873 166.078049 4.536 173.512894 0.646 173.516174 0.932 173.525757 1.862 173.530121 1.446 173.534439 0.672 177.042114 0.551 178.032516 1.903 180.062317 1.299 189.024597 31.781 190.03241 9.845 195.060822 0.775 197.128479 1.004 202.032318 1.09 215.067093 0.941 217.01973 25.59 218.027573 16.827 233.058304 0.823 235.073502 95.560997 236.07663 0.499 258.073914 0.755 290.115814 2.582 304.131775 0.763 316.060913 12.726 316.10321 0.56 344.055725 7.365 375.167084 1.427 387.168365 1.389 393.216248 1.758 433.210632 4.614 736.264893 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010141769 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141769 SCANS=12045 140.106903 17.962999 142.122589 100.0 173.530624 18.660999 235.073288 14.46 END IONS BEGIN IONS TITLE=CCMSLIB00010141770 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141770 SCANS=12046 55.054325 7.287 56.049576 5.172 58.065193 4.687 59.049206 23.003 59.052746 0.752 67.054306 2.798 68.049522 1.698 69.057442 0.709 69.069923 1.164 70.065163 4.222 79.054283 1.3 80.049606 3.663 81.057625 0.961 81.070061 1.348 82.065201 12.369 83.072937 0.666 84.080864 16.176001 85.088745 1.487 88.075745 8.66 91.054428 0.945 93.057426 1.885 94.065453 1.565 95.049347 0.71 95.072998 0.817 96.080811 5.046 98.08931 0.676 98.096535 13.96 108.080856 9.778 110.096535 12.006 111.104324 1.854 112.112213 1.333 114.091454 9.115 125.10743 1.633 127.035515 20.917999 132.044586 3.282 138.09198 1.233 140.107193 21.285999 142.122818 23.997999 145.052414 4.131 146.060471 0.665 155.118469 0.832 156.102158 0.807 162.055328 2.602 165.070084 4.825 166.078049 5.651 173.513824 0.751 173.516174 1.161 173.530396 0.651 173.534439 0.838 177.042114 0.687 178.032394 2.371 180.062271 1.618 189.024612 39.597 190.032455 12.266 195.060822 0.966 202.032318 1.358 215.067093 1.173 217.019791 5.526 218.027588 11.587 233.058304 1.026 235.073517 100.0 258.073914 0.941 290.116821 0.798 316.060669 5.359 375.165009 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010141771 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141771 SCANS=12047 140.106964 14.248 142.122681 100.0 173.512024 5.161 173.529541 11.548 235.073227 8.069 344.056152 15.874 393.216431 14.04 433.211456 10.363 736.264893 7.92 END IONS BEGIN IONS TITLE=CCMSLIB00010141772 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141772 SCANS=12048 55.05426 4.243 56.049503 2.867 58.065159 3.149 59.049133 20.121 67.054176 1.715 68.049492 0.591 69.069916 0.591 70.065102 3.165 80.049446 1.552 81.069878 1.242 82.065086 7.662 83.072807 0.697 84.080757 17.101 85.088577 2.371 88.075668 13.669 93.057365 0.972 94.065155 0.853 96.08078 4.117 98.096436 11.169 102.091301 0.466 108.073479 0.496 108.080734 6.342 109.088875 0.916 110.087746 0.558 110.096428 19.076 111.104279 2.744 112.112106 2.531 114.091377 15.085 125.107567 1.568 127.035454 15.115 132.044907 0.671 138.09137 0.837 140.107086 39.563999 142.122742 100.0 155.118332 0.586 165.070892 0.502 173.525757 1.862 178.032745 1.056 180.062424 0.513 189.024582 21.673 190.032211 2.43 197.128479 1.004 217.019714 25.59 218.027573 16.827 235.073486 95.560997 236.07663 0.499 290.11557 2.582 304.131775 0.763 316.061005 12.726 316.10321 0.56 344.055603 7.365 375.167847 1.427 387.168365 1.389 393.215729 0.663 433.210388 4.614 END IONS BEGIN IONS TITLE=CCMSLIB00010141773 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141773 SCANS=12049 55.054325 7.287 56.049576 5.172 58.065193 4.687 59.049217 23.003 59.052746 0.752 67.054306 2.798 68.049522 1.698 69.057442 0.709 69.069923 1.164 70.065163 4.222 79.054283 1.3 80.049606 3.663 81.057625 0.961 81.070061 1.348 82.065201 12.369 83.072937 0.666 84.080864 16.176001 85.088745 1.487 88.075745 8.66 91.054428 0.945 93.057426 1.885 94.065453 1.565 95.049347 0.71 95.072998 0.817 96.080811 5.046 98.08931 0.676 98.096535 13.96 108.080856 9.778 110.096535 12.006 111.104324 1.854 112.112213 1.333 114.091454 9.115 125.10743 1.633 127.035538 20.917999 132.044586 3.282 138.09198 1.233 140.107193 21.285999 142.122849 23.997999 145.052414 4.131 146.060471 0.665 155.118469 0.832 156.102158 0.807 162.055328 2.602 165.070084 4.825 166.078049 5.651 173.513824 0.751 173.530396 0.651 177.042114 0.687 178.032394 2.371 180.062271 1.618 189.024612 39.597 190.032455 12.266 195.060822 0.966 202.032318 1.358 215.067093 1.173 217.019791 5.526 218.027573 11.587 233.058304 1.026 235.073517 100.0 258.073914 0.941 290.116821 0.798 316.060669 5.359 375.165009 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010141774 PEPMASS=736.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1 INCHI=InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3 INCHIAUX=NNBGCSGCRSCFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141774 SCANS=12050 140.106964 14.248 142.12265 100.0 173.528976 8.38 235.073227 8.069 344.056152 15.874 393.216431 14.04 433.211456 10.363 736.264893 7.92 END IONS BEGIN IONS TITLE=CCMSLIB00010141780 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141780 SCANS=12056 41.002373 0.104 41.038628 2.572 42.010094 0.166 42.033894 0.996 43.017937 1.479 43.041759 0.341 43.054256 2.329 44.013191 0.132 44.049606 0.116 48.528584 0.144 50.015202 0.42 51.023006 13.93 53.002281 0.222 53.038654 3.69 54.046474 1.325 55.017914 3.72 55.054325 0.272 56.049564 0.174 57.069908 0.793 63.022976 0.641 64.030792 0.192 65.038605 1.428 67.017891 0.189 67.041679 1.116 67.054245 1.414 68.025696 0.078 68.049461 0.636 68.997108 14.244 68.999329 0.156 69.033516 0.993 69.057373 0.091 69.069862 0.317 70.028732 0.478 71.012772 0.139 72.080742 3.27 77.038612 22.778999 77.040962 0.261 78.033852 0.079 78.046455 0.39 79.017891 0.13 79.054245 11.758 79.05632 0.181 79.059174 0.154 80.049515 0.422 81.033531 2.807 81.057373 0.163 81.069855 0.599 82.041359 7.462 82.043579 0.124 82.065109 1.743 83.073051 0.182 84.080795 3.006 89.038651 1.216 90.046509 0.076 91.05423 0.554 92.025734 0.075 92.049545 0.221 94.041428 0.25 95.012802 0.538 95.045609 0.112 95.049194 23.4 95.052475 0.258 96.044479 0.191 96.056999 0.092 96.080879 0.194 97.064842 0.733 104.049706 0.105 105.033669 0.075 105.044807 3.603 105.057365 0.094 106.065193 1.177 107.044159 0.205 107.046951 0.077 107.049202 71.916 107.052414 0.786 107.055733 0.556 107.065918 0.378 108.044472 0.402 109.028488 0.376 109.052223 0.198 109.064888 2.638 110.031723 0.089 110.036301 29.333 110.039391 0.296 110.060104 3.104 111.044205 0.106 116.049652 0.251 117.057434 0.243 118.0653 0.143 123.044151 1.315 124.051964 0.071 124.075829 0.456 125.047272 0.122 125.05426 0.269 125.059784 62.703999 125.06192 0.8 125.064857 0.517 125.068115 0.293 125.070824 0.155 127.039146 0.078 133.052338 0.199 134.060165 1.573 135.044189 5.902 135.055405 0.59 137.928238 0.194 144.055786 0.099 149.71373 0.082 149.716431 0.301 152.033707 0.154 152.041946 0.551 152.04776 0.459 152.051025 0.065 152.055832 0.093 152.059235 0.124 152.061432 0.208 152.063446 0.707 152.07077 100.0 152.077972 0.546 152.080963 0.958 152.084137 0.096 152.086868 0.074 152.093384 0.281 152.099777 0.483 152.107986 0.214 153.054825 0.074 170.917816 0.365 173.524353 0.161 177.091431 1.481 188.928223 0.304 194.076157 0.496 194.084976 0.325 194.102936 0.447 194.107269 0.29 194.109314 0.154 194.117935 69.292999 194.126129 0.294 194.128235 0.336 194.131088 0.106 194.151291 0.395 194.159622 0.495 194.171143 0.207 212.128769 11.923 END IONS BEGIN IONS TITLE=CCMSLIB00010141781 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141781 SCANS=12057 41.038563 3.579 42.033756 0.593 43.017796 0.635 43.054211 3.242 48.527832 0.201 53.038483 0.781 55.017788 0.512 57.069767 0.592 65.038452 0.516 67.041466 0.254 67.054108 0.888 68.049316 0.511 68.996933 5.563 69.069733 0.318 70.028625 0.537 72.080742 4.551 77.03846 1.23 79.054077 11.023 79.059174 0.214 80.049431 0.202 81.033363 0.415 81.06974 0.833 82.064964 1.743 84.080681 2.534 91.05407 0.771 94.041489 0.22 95.049011 5.821 97.06472 0.924 105.044724 1.098 106.065071 1.197 107.04908 59.082001 107.056427 0.773 107.065918 0.526 108.044502 0.332 109.028412 0.25 109.052078 0.222 109.064827 1.959 110.036179 4.968 110.060043 4.215 116.049934 0.207 123.044083 0.709 124.075829 0.293 125.059776 31.058001 125.068001 0.408 125.070564 0.215 134.06012 1.65 135.04422 3.792 135.055389 0.821 137.928238 0.27 152.033707 0.214 152.041946 0.768 152.04776 0.64 152.070801 100.0 152.081284 1.334 152.093384 0.391 152.099777 0.672 152.107986 0.297 170.917816 0.508 173.525131 0.224 177.091507 2.061 188.928223 0.423 194.076157 0.69 194.084976 0.452 194.102661 0.623 194.118027 96.446999 194.151291 0.55 194.159622 0.689 194.171143 0.287 212.128769 16.594999 END IONS BEGIN IONS TITLE=CCMSLIB00010141782 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141782 SCANS=12058 41.038525 6.058 42.033756 1.003 43.017796 1.075 43.054176 5.487 53.038483 1.322 55.017788 0.867 57.069767 1.002 65.038452 0.874 67.041466 0.429 67.054108 1.503 68.049316 0.865 68.996933 9.416 69.069733 0.538 70.028625 0.908 72.080605 2.772 77.03846 2.082 79.05407 18.657 79.059174 0.362 80.049431 0.342 81.033363 0.703 81.06974 1.41 82.064964 2.95 84.080658 4.288 91.05407 1.306 94.041489 0.373 95.049011 9.853 97.06472 1.564 105.044724 1.859 106.065071 2.026 107.049057 100.0 107.056427 1.309 107.065918 0.89 108.04451 0.562 109.028412 0.424 109.052078 0.376 109.064728 2.353 110.036179 8.409 110.05999 7.134 116.049934 0.35 123.044083 1.2 124.075806 0.377 125.059708 52.568001 125.068497 0.602 134.060089 2.793 135.044113 3.697 135.055542 1.389 137.928238 0.457 152.07077 7.289 END IONS BEGIN IONS TITLE=CCMSLIB00010141783 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141783 SCANS=12059 41.038704 0.895 43.054314 1.119 72.080788 4.551 79.054428 0.232 84.080833 0.39 107.049232 7.12 108.044495 0.313 109.064888 1.959 110.060127 2.271 124.075844 0.293 125.059845 30.163 125.067566 0.408 134.060196 0.665 135.04425 3.792 135.054901 0.258 152.033707 0.214 152.041901 0.768 152.04776 0.64 152.070801 100.0 152.093918 0.391 152.099747 0.672 152.107986 0.297 170.917816 0.48 173.525131 0.224 177.091522 1.629 194.07605 0.277 194.102661 0.623 194.118088 34.330002 212.128632 1.223 END IONS BEGIN IONS TITLE=CCMSLIB00010141784 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141784 SCANS=12060 48.527832 0.208 72.080757 3.806 107.049255 0.87 109.064903 0.371 110.060127 0.494 125.059799 5.993 125.070564 0.223 135.044342 0.688 152.042038 0.436 152.070786 62.820999 152.081284 1.383 152.092621 0.284 152.099808 0.571 170.917816 0.527 177.091507 2.137 188.928223 0.438 194.076202 0.715 194.084976 0.469 194.118011 100.0 194.151291 0.57 194.159622 0.714 194.171143 0.298 212.128784 17.207001 END IONS BEGIN IONS TITLE=CCMSLIB00010141785 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141785 SCANS=12061 41.038513 6.058 42.033733 1.003 43.017769 1.075 43.054165 5.487 53.038479 1.322 55.017765 0.867 57.069752 1.002 65.038437 0.874 67.041466 0.429 67.054115 1.503 68.049347 0.865 68.996933 9.416 69.069733 0.538 70.02861 0.908 72.080605 2.772 77.038445 1.983 79.05407 18.657 79.059174 0.362 80.049431 0.342 81.03331 0.703 81.069725 1.41 82.064972 2.95 84.080673 4.288 91.054039 1.306 94.041489 0.373 95.049034 9.853 97.064705 1.564 105.044777 1.859 106.06514 2.026 107.04908 100.0 107.05629 1.309 107.066071 0.89 108.04451 0.562 109.028328 0.363 109.052078 0.376 109.064758 2.353 110.036209 8.409 110.060005 7.134 116.049934 0.35 123.044189 1.2 124.075645 0.347 125.059761 52.568001 134.060135 2.793 135.044159 3.697 135.055511 1.389 137.928238 0.457 152.070847 7.289 END IONS BEGIN IONS TITLE=CCMSLIB00010141786 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141786 SCANS=12062 41.038761 0.895 43.054398 1.119 72.080894 4.551 79.054428 0.232 84.080849 0.39 107.049362 7.12 108.044403 0.313 109.06498 1.959 110.060226 2.271 124.075996 0.244 125.059967 30.163 134.060379 0.665 135.044357 3.792 135.054764 0.258 152.033707 0.214 152.041901 0.768 152.047913 0.64 152.070892 100.0 152.094147 0.391 152.099808 0.672 152.107986 0.297 170.917816 0.48 177.091553 1.629 194.07605 0.277 194.102661 0.623 194.118118 34.330002 212.128662 1.223 END IONS BEGIN IONS TITLE=CCMSLIB00010141787 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=MCE-DRUG NAME=metaproterenol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)c1cc(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=3 SPECTRUMID=CCMSLIB00010141787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141787 SCANS=12063 48.527832 0.208 72.080627 3.806 107.049133 0.87 109.064751 0.364 110.060036 0.494 125.059647 5.993 125.070564 0.223 135.044189 0.642 152.041992 0.371 152.070648 62.820999 152.081284 1.383 152.092621 0.284 152.099808 0.571 170.917816 0.527 177.09137 2.137 188.928223 0.438 194.076004 0.715 194.084656 0.469 194.11795 100.0 194.151291 0.57 194.159729 0.714 194.171143 0.298 212.128723 17.207001 END IONS BEGIN IONS TITLE=CCMSLIB00010141788 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141788 SCANS=12064 41.026104 0.243 41.038696 0.316 42.033909 10.61 43.041641 0.447 44.049492 19.823999 44.051708 0.565 51.023026 1.55 56.049412 7.423 57.057201 5.025 57.934868 5.479 58.065041 16.683001 58.070011 0.394 61.01059 0.834 63.022968 5.429 64.018265 0.307 65.038589 0.57 68.049339 22.631001 68.055618 0.43 69.044731 0.918 69.057159 11.763 70.064995 25.642 70.069595 0.481 70.071861 0.504 71.060349 5.272 71.0728 1.03 72.080788 0.352 73.076027 0.311 74.930908 0.53 74.937584 1.984 75.022995 2.806 75.945457 0.322 77.038628 1.112 79.021042 1.365 79.054268 0.388 82.065041 2.26 83.060394 0.399 84.068199 0.65 84.080574 0.588 85.075897 11.363 87.945389 0.309 89.038612 14.668 90.033882 0.309 90.046463 0.266 91.054268 1.864 92.049255 0.402 95.049202 1.501 98.083832 1.373 99.091644 80.987 99.094635 0.89 99.098328 1.051 99.103134 0.878 99.106743 0.659 100.099617 0.715 101.038696 0.526 101.107239 3.924 101.906906 0.164 102.033875 0.179 102.914764 1.246 103.054291 0.437 104.930351 1.815 105.0448 0.3 107.049133 0.214 114.969017 0.326 116.049538 7.29 116.98455 0.415 117.033516 8.35 118.041382 0.21 119.049248 1.004 119.917557 0.377 120.044624 0.654 122.940964 1.613 128.049561 7.1 129.04483 1.332 130.040146 0.157 132.044281 0.571 134.060165 0.799 137.928101 1.081 144.044525 16.860001 144.055389 0.501 145.052261 1.046 146.060074 16.915001 146.062576 0.276 149.02359 0.703 149.713882 0.24 149.715698 0.482 149.719223 0.424 152.951599 6.682 152.955338 0.174 153.959488 0.443 158.060318 0.566 160.039566 5.805 160.974396 0.457 162.055176 20.632999 163.053589 1.391 165.000534 0.681 170.961472 0.925 172.05098 4.98 173.519073 0.53 173.525681 0.426 176.016983 0.909 208.006851 3.347 210.023163 0.38 220.978073 2.478 222.993591 1.937 237.034073 0.655 238.988831 0.854 251.048706 0.505 263.049622 1.331 280.075531 0.398 308.023285 0.631 308.042603 0.432 308.107025 100.0 308.189606 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010141789 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141789 SCANS=12065 42.033798 1.86 43.041569 0.447 44.049442 19.823999 44.051708 0.565 56.049374 7.423 57.057201 5.025 58.065018 16.683001 58.070011 0.394 61.010529 0.834 68.049339 22.631001 68.055618 0.43 69.057159 11.763 70.064972 25.642 70.069595 0.481 70.071861 0.504 71.060204 1.664 71.0728 1.03 72.080788 0.352 73.076027 0.311 74.930862 0.412 79.021042 1.365 82.065002 2.26 84.068169 0.65 84.080574 0.588 85.075897 11.363 89.038513 1.652 92.049255 0.402 98.083794 1.373 99.091576 72.286003 99.098328 1.051 99.103134 0.878 99.106743 0.659 100.099617 0.715 101.107239 3.924 104.930122 0.516 114.969017 0.326 116.049423 1.492 116.98455 0.415 117.033478 7.726 120.044632 0.654 122.940948 1.613 128.04924 0.295 132.044281 0.571 134.060257 0.799 137.928116 0.475 144.044525 16.860001 144.055176 0.501 145.052292 1.046 146.060059 9.832 149.02359 0.703 149.719223 0.424 152.951584 6.682 153.959488 0.443 158.060318 0.566 160.039566 5.805 160.974396 0.457 162.055283 12.91 163.053589 1.391 165.000534 0.681 170.961472 0.925 172.05098 4.98 173.519073 0.53 173.525681 0.426 176.016983 0.909 208.006851 3.347 210.023163 0.38 220.978073 2.478 222.993591 1.937 237.034073 0.655 238.988831 0.854 251.048706 0.505 263.049622 1.331 280.075531 0.398 308.023285 0.631 308.042603 0.432 308.107025 100.0 308.189606 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010141790 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141790 SCANS=12066 44.049366 2.386 56.049324 0.481 58.064919 2.374 68.049225 0.654 69.057037 0.9 70.06472 0.495 79.02095 1.365 85.075577 0.465 98.083794 0.355 99.091354 9.497 101.106956 0.554 146.059814 9.054 149.719223 0.424 152.951111 2.651 162.055115 0.409 163.053345 1.391 170.961502 0.925 173.519073 0.53 208.006409 0.807 220.978073 2.478 222.993591 1.937 238.988831 0.854 280.075531 0.398 308.023285 0.631 308.042603 0.432 308.106995 100.0 308.189606 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010141791 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141791 SCANS=12067 42.033775 2.797 43.041569 0.672 44.049419 25.292999 44.051659 0.85 44.052711 0.651 56.049351 11.164 57.057167 7.558 58.064987 25.09 58.070011 0.593 61.010513 1.165 68.049309 34.035 68.055618 0.647 69.057137 12.957 70.064941 38.563 70.069595 0.723 70.071861 0.757 71.060158 2.503 71.072739 1.549 73.076027 0.468 74.930862 0.62 79.021049 1.473 82.064949 2.322 84.068253 0.978 84.080421 0.756 85.075874 17.089001 89.038513 2.485 92.049141 0.534 98.083778 1.086 99.09156 100.0 99.098434 1.427 99.103134 1.32 99.106796 0.785 101.107262 3.482 104.930122 0.776 114.969017 0.49 116.049423 2.244 116.984428 0.624 117.033463 11.62 120.04464 0.771 122.940933 2.426 128.04924 0.444 132.044281 0.858 134.060257 1.201 137.928116 0.714 144.044525 25.356001 144.055176 0.754 145.052338 1.573 146.060165 5.843 149.023697 0.916 152.951752 6.191 153.959488 0.666 158.060547 0.703 160.039581 8.73 160.974136 0.533 162.055267 19.416 165.000443 0.574 170.96199 0.933 172.050995 5.997 173.525681 0.641 176.016708 1.061 208.006882 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010141792 PEPMASS=308.106 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=MCE-DRUG NAME=HYDROXYFASUDIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 INCHI=InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) INCHIAUX=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141792 SCANS=12068 42.033848 1.332 44.049469 27.424 44.051769 0.642 56.049404 8.819 57.057255 4.326 58.065063 22.652 61.010544 1.154 68.049377 23.416 69.05719 16.273001 70.065025 24.584999 71.060287 1.317 71.072861 1.34 72.080788 0.487 79.021149 1.407 82.065041 3.126 84.068069 0.775 84.080704 0.813 85.075943 14.284 92.049362 0.556 98.083801 1.899 99.091621 100.0 99.098236 1.454 99.106705 0.911 100.099617 0.99 101.107262 5.429 116.984695 0.486 117.033585 1.151 120.044624 0.905 122.941002 0.608 144.04454 18.333 145.0522 0.565 146.060242 13.602 149.023499 0.973 152.951675 9.243 158.06012 0.783 160.039536 6.84 160.974609 0.632 162.055298 15.722 163.054031 1.024 165.000595 0.942 170.960922 0.907 172.05098 6.89 176.017197 1.257 208.006958 4.63 210.023163 0.526 237.034073 0.906 251.048706 0.699 263.049622 1.841 308.10791 7.015 END IONS BEGIN IONS TITLE=CCMSLIB00010141793 PEPMASS=463.04 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=MCE-DRUG NAME=Elubrixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1 INCHI=InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26) INCHIAUX=YQYFEGTYCUQBEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141793 SCANS=12069 42.033802 0.44 44.049488 6.662 51.02301 0.731 52.030853 0.159 56.049412 3.634 57.013626 0.166 57.057266 1.348 58.065083 1.594 61.01054 0.44 63.022984 1.474 64.018227 0.342 70.065025 0.977 72.984024 0.559 78.033875 0.548 79.041718 0.198 80.049515 0.244 83.029198 0.532 83.060303 4.337 84.037048 0.339 84.068169 28.938999 84.073486 0.523 84.07711 0.392 85.075951 15.053 85.081512 0.224 86.083809 3.694 86.999664 0.76 87.091621 100.0 87.097191 1.703 87.101219 1.494 87.103996 0.969 87.107666 0.401 90.033882 1.83 91.041718 0.215 98.99968 1.357 108.04438 0.512 109.052292 0.815 110.040092 0.189 111.047943 1.539 114.010559 3.627 126.010551 0.839 126.99469 0.266 133.043182 0.747 142.005569 3.645 143.013474 0.298 144.001114 1.074 144.02124 3.703 145.008972 0.129 146.016861 6.03 149.038208 1.436 149.713959 0.373 149.716385 0.666 167.000214 0.32 168.007996 0.298 171.996338 0.401 173.5168 0.234 173.520599 0.376 173.524704 0.398 173.526276 0.213 173.531235 0.242 192.113693 0.59 256.075928 0.695 292.052826 9.861 315.010956 1.618 318.032013 3.543 324.972626 0.463 463.04071 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010141794 PEPMASS=463.04 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=MCE-DRUG NAME=Elubrixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1 INCHI=InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26) INCHIAUX=YQYFEGTYCUQBEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141794 SCANS=12070 42.033802 0.44 44.049465 6.662 56.0494 3.634 57.057228 1.348 58.065083 1.594 61.01054 0.44 70.065025 0.977 83.060303 4.337 84.068161 28.938999 84.073486 0.523 84.07711 0.392 85.07592 15.053 85.081512 0.224 86.083771 3.694 87.091614 100.0 87.097191 1.703 87.101219 1.494 87.103996 0.969 87.107666 0.401 108.044205 0.212 109.052254 0.265 111.047859 0.396 114.010445 2.652 126.010513 0.402 126.994865 0.207 133.043182 0.747 142.005585 3.645 143.01358 0.298 144.001114 1.074 144.021271 2.325 146.016876 3.961 149.038223 1.436 167.000214 0.32 168.007996 0.298 171.996338 0.401 173.5168 0.234 173.520157 0.376 173.531235 0.242 192.113693 0.59 256.075928 0.695 292.052856 9.861 315.010956 1.618 318.032166 3.543 324.972626 0.463 463.04071 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010141795 PEPMASS=463.04 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=MCE-DRUG NAME=Elubrixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1 INCHI=InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26) INCHIAUX=YQYFEGTYCUQBEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141795 SCANS=12071 42.033802 0.622 44.049442 9.415 56.049397 5.136 57.057228 1.905 58.065029 2.09 61.01054 0.621 70.065025 1.38 83.060211 6.13 84.068047 18.969999 84.073654 0.323 85.07589 21.275999 85.081512 0.317 86.083717 4.285 87.091537 100.0 87.097313 1.732 87.101181 1.531 87.103859 1.012 108.044205 0.3 109.052254 0.375 111.047859 0.559 114.010445 3.749 126.010513 0.568 126.994865 0.292 142.005554 5.151 143.01358 0.421 144.001114 1.519 144.021179 2.66 146.016815 5.032 167.000214 0.453 168.007996 0.421 171.996246 0.567 173.520157 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010141796 PEPMASS=463.04 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=MCE-DRUG NAME=Elubrixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1 INCHI=InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26) INCHIAUX=YQYFEGTYCUQBEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141796 SCANS=12072 44.049461 2.329 56.049419 0.746 58.065052 1.594 83.06028 3.789 84.068108 28.938999 84.073685 0.523 84.07711 0.392 85.075943 5.69 86.083771 3.694 87.091576 100.0 87.097282 1.703 87.101242 1.494 87.10392 0.969 87.107697 0.401 133.04303 0.609 142.005615 2.627 144.021286 2.325 146.016891 3.961 149.038223 1.436 171.99646 0.271 173.531235 0.242 192.113708 0.513 256.075897 0.304 292.053223 2.193 315.011536 0.721 318.03241 2.006 324.973145 0.463 END IONS BEGIN IONS TITLE=CCMSLIB00010141797 PEPMASS=463.04 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=MCE-DRUG NAME=Elubrixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1 INCHI=InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26) INCHIAUX=YQYFEGTYCUQBEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141797 SCANS=12073 44.049633 1.161 58.065243 0.984 83.060463 3.861 84.068291 29.292 84.07312 0.505 85.076157 1.821 86.083961 1.053 87.091743 100.0 87.096779 0.977 87.104309 0.723 87.10762 0.307 133.043304 0.975 142.005676 0.835 144.021454 0.827 146.016922 2.43 149.038208 1.491 173.5168 0.306 192.113693 0.771 256.075928 0.908 292.052765 12.884 315.010712 2.114 318.032013 4.629 324.971771 0.366 463.04071 1.615 END IONS BEGIN IONS TITLE=CCMSLIB00010141798 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141798 SCANS=12074 69.033333 4.842 149.691376 1.147 149.695084 1.225 149.698898 1.7 149.702744 1.858 149.706253 3.796 149.708679 1.606 149.710846 2.967 149.713699 6.456 149.716171 10.87 149.720108 3.064 149.723129 4.756 149.727188 2.731 149.730484 1.828 149.742615 1.071 173.516846 3.499 173.521713 5.446 173.524063 5.223 173.526276 2.668 173.529434 4.263 173.535568 2.265 196.097504 3.769 230.073639 2.659 240.088608 5.619 310.094421 5.546 316.107788 2.703 324.110779 2.334 333.110718 3.389 340.142151 3.182 347.089844 6.01 361.10498 2.569 364.094299 3.224 387.120972 2.977 402.142578 2.944 405.131989 7.218 415.116852 5.537 425.139709 5.137 433.128174 9.778 435.123566 4.585 453.133911 7.183 483.178741 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141799 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141799 SCANS=12075 69.033333 4.842 173.516846 3.499 173.52179 5.446 173.524246 5.003 173.529434 4.263 173.535568 2.265 196.097504 3.769 230.073639 2.659 240.088608 5.619 310.094421 5.546 316.107788 2.703 324.110779 2.334 333.110718 3.389 340.142151 3.182 347.089844 6.01 361.10498 2.569 364.094299 3.224 387.120972 2.977 402.142578 2.944 405.131989 7.218 415.116852 5.537 425.139709 5.137 433.128174 9.778 435.123566 4.585 453.133911 7.183 483.178864 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141800 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141800 SCANS=12076 69.033333 49.519001 173.516846 35.782001 173.52179 55.695 173.535568 23.159 196.097504 38.542999 230.073639 27.190001 240.088608 57.465 310.094421 56.715 316.107788 27.638 324.110779 23.865 333.110718 34.662998 340.142151 32.542999 347.089844 61.463001 361.10498 26.271999 364.094299 32.971001 387.120972 30.448999 402.142578 30.105 405.131989 73.816002 415.116852 56.629002 425.139709 52.540001 433.128174 100.0 435.123566 46.888 453.133911 73.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010141802 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141802 SCANS=12078 173.524246 5.003 173.529114 4.203 483.178802 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141803 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fostamatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141803 SCANS=12079 69.033295 49.550999 173.516846 35.805 173.535568 23.174 196.097397 38.568001 240.088501 57.501999 310.093872 56.751999 316.107788 27.656 333.110474 34.686001 340.143494 24.745001 347.090057 61.502998 361.105042 24.722 364.095062 26.354 387.121155 30.469 405.132233 67.882004 415.116425 56.666 425.13913 52.574001 433.128296 100.0 435.123169 46.917999 453.13382 73.508003 END IONS BEGIN IONS TITLE=CCMSLIB00010141806 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=MCE-DRUG NAME=Dihydroergocristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010141806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141806 SCANS=12082 42.033932 0.785 44.049583 41.740002 51.022942 0.194 55.017914 0.586 55.054268 0.299 56.04958 0.196 57.033581 0.224 58.065269 0.321 63.022926 0.178 65.038605 1.086 67.54039 0.221 70.065186 0.638 72.044426 0.579 72.080803 0.494 82.06517 0.667 83.049202 0.892 91.054283 3.983 94.065201 0.152 96.044487 0.167 98.060211 0.382 103.054321 0.158 114.04657 0.13 115.054291 13.496 115.056473 0.189 127.086678 0.742 128.062134 0.387 129.069962 0.83 130.065323 1.095 135.055435 0.116 139.054337 2.479 140.049591 0.321 140.062164 1.555 141.069992 6.783 142.065399 0.227 143.07309 0.816 143.085648 0.436 144.080963 0.687 145.064957 0.283 149.701187 0.116 149.707932 0.207 149.710052 0.227 149.715469 0.813 149.717422 0.539 149.724564 0.205 149.733185 0.128 150.046631 0.289 151.05426 0.222 152.058212 0.131 152.06221 1.258 153.057404 0.801 153.065964 0.199 153.070038 0.765 154.065277 4.023 154.077789 0.143 155.060379 0.185 155.07309 1.669 155.085617 0.458 156.080963 1.007 159.080612 0.694 160.112213 0.665 163.054398 0.851 163.086838 0.162 164.062317 0.514 165.070129 2.705 166.065369 4.28 166.077927 0.178 167.073196 9.578 167.085861 1.585 168.072647 0.199 168.081024 31.636999 168.089462 0.233 169.065033 0.552 169.076294 0.546 169.088943 0.476 170.096817 1.422 173.51535 0.337 173.521255 0.295 173.523544 0.638 173.526154 0.46 173.533768 0.258 176.062302 0.474 177.057587 0.206 177.070068 0.145 178.06543 0.669 179.073242 0.173 180.081192 2.612 181.061035 0.169 181.065155 0.816 181.076294 1.027 181.088867 0.848 182.084137 2.398 182.096756 3.679 183.080719 0.187 183.091904 0.333 184.099792 0.482 184.11235 0.224 187.123383 1.155 190.065353 0.129 191.073212 0.623 192.081085 1.713 193.076324 0.305 193.088882 0.75 194.096786 7.551 195.091873 0.509 195.10463 4.0 195.123993 0.242 196.07666 0.232 196.099731 0.757 196.112457 1.337 197.071121 0.146 197.107605 5.194 204.081009 0.136 205.076324 0.95 206.084167 0.555 207.068298 0.323 207.092087 1.445 208.076172 1.15 208.100067 0.198 209.083878 0.179 209.107819 1.526 210.091782 18.757999 210.112762 0.572 210.115524 0.582 211.123413 0.302 212.107269 0.224 215.118195 0.524 219.076874 0.474 220.100433 0.271 221.107864 0.852 222.091766 0.872 222.115829 1.135 223.123444 2.778 224.131241 0.384 225.102905 0.121 225.13237 0.131 225.13916 9.881 226.146591 0.363 227.118668 0.631 235.123596 0.378 237.102737 0.229 237.13913 1.162 238.110565 1.571 241.134262 0.293 243.113358 0.629 253.133881 26.072001 253.149155 0.187 270.093048 0.406 270.143311 0.686 270.146606 0.389 270.160614 100.0 270.174225 0.525 270.177673 0.609 270.182861 0.256 270.21347 0.295 270.230072 0.528 322.19165 0.473 325.155365 2.459 350.186646 5.457 594.303467 0.311 612.317139 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010141807 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=MCE-DRUG NAME=Dihydroergocristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010141807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141807 SCANS=12083 44.049576 0.679 58.065346 0.465 70.065208 0.926 72.044403 0.365 83.049271 0.56 91.054344 2.03 98.060303 0.444 127.086639 0.459 130.06543 0.585 144.081085 0.997 154.065475 3.834 155.073227 1.857 156.081024 1.384 165.069962 0.798 167.073441 1.329 167.086639 0.478 168.081207 25.899 169.089096 0.691 170.097031 1.551 173.51535 0.49 173.521851 0.898 173.525543 0.881 173.533768 0.374 180.081314 3.792 181.065643 0.347 182.096863 3.76 184.099884 0.609 187.123642 0.949 192.081284 1.307 194.096878 9.728 195.10463 5.807 195.123993 0.352 196.07753 0.337 196.112549 1.722 197.107803 4.446 207.092163 0.888 208.076324 1.669 209.108032 1.298 210.091904 23.013 210.112762 0.83 211.123413 0.438 215.118088 0.722 220.100937 0.377 221.108002 0.435 222.091751 1.267 222.116074 0.868 223.123642 1.333 224.131317 0.434 225.139313 14.344 226.146591 0.527 227.118896 0.791 235.123825 0.455 237.139465 1.034 238.110657 1.446 241.134521 0.425 243.113373 0.914 253.133987 20.253 270.093048 0.59 270.160675 100.0 270.21347 0.428 270.230072 0.767 322.191681 0.686 325.155365 3.57 350.186798 7.921 594.303467 0.451 612.317139 1.977 END IONS BEGIN IONS TITLE=CCMSLIB00010141808 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=MCE-DRUG NAME=Dihydroergocristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010141808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141808 SCANS=12084 44.049576 2.621 58.065346 1.797 70.065208 3.576 72.044403 1.409 83.049271 2.164 91.054344 7.839 98.060303 1.716 127.086639 1.771 130.06543 2.26 144.081085 3.849 154.065445 14.803 155.073227 7.169 156.081024 5.344 165.069962 3.083 167.073441 5.131 167.086639 1.844 168.081207 100.0 169.089096 2.67 170.097031 5.989 173.51535 1.892 173.533768 1.443 180.081314 14.641 181.065643 1.339 182.096863 14.517 184.099884 2.351 187.123642 3.663 192.081284 5.045 194.096878 37.560001 195.10463 22.423 195.123993 1.359 196.07753 1.3 196.112549 6.647 197.107803 17.166 207.092163 3.429 208.076324 6.444 209.108032 5.013 210.091919 88.857002 210.112762 3.207 211.123413 1.692 215.118088 2.789 220.100937 1.454 221.108002 1.678 222.091751 4.89 222.116074 3.351 223.123642 5.146 224.131317 1.675 225.139359 55.382999 226.146591 2.035 227.118896 3.053 235.123825 1.755 238.110657 5.585 241.134521 1.642 253.134155 34.110001 270.160828 98.017998 322.191223 1.522 END IONS BEGIN IONS TITLE=CCMSLIB00010141809 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=MCE-DRUG NAME=Dihydroergocristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010141809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141809 SCANS=12085 154.06572 0.368 168.081039 0.918 173.525543 0.881 210.091705 0.877 225.13916 3.451 237.139465 1.034 243.113373 0.914 253.133911 20.253 270.093048 0.59 270.160645 100.0 270.21347 0.428 270.230072 0.767 322.191956 0.686 325.155487 3.57 350.186859 7.921 END IONS BEGIN IONS TITLE=CCMSLIB00010141810 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=MCE-DRUG NAME=Dihydroergocristine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010141810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141810 SCANS=12086 173.521851 2.423 253.134048 14.503 270.160706 100.0 325.155029 4.009 350.186676 12.471 594.303467 1.216 612.317139 5.334 END IONS BEGIN IONS TITLE=CCMSLIB00010141811 PEPMASS=406.121 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=MCE-DRUG NAME=Cabotegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 INCHIAUX=WCWSTNLSLKSJPK-LKFCYVNXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141811 SCANS=12087 41.038708 0.099 42.033947 0.227 43.01796 0.19 43.041782 0.074 44.049553 0.203 45.12326 0.163 45.987217 0.137 50.015141 0.297 51.004135 4.306 51.022984 1.993 52.018272 0.2 53.00227 2.861 53.038639 0.207 54.033909 0.681 55.017902 0.175 55.05434 0.066 56.013165 0.114 56.049545 0.156 57.013535 15.881 57.015697 0.07 58.028801 0.071 58.065163 6.069 59.029156 0.21 59.049259 0.071 61.007286 0.2 61.010651 0.302 62.015144 0.188 63.022942 3.639 64.018166 0.2 66.03389 0.1 67.017876 0.502 67.041733 0.067 68.013123 1.869 68.049522 0.067 68.997101 0.228 70.02877 0.241 70.06514 1.294 70.269554 0.093 72.080772 1.41 75.004066 4.563 77.019745 3.273 77.038589 1.056 78.033829 0.517 80.01313 1.226 80.049477 0.079 81.013496 6.83 81.015617 0.083 81.044724 0.093 82.028755 0.216 82.06514 0.204 83.02916 1.695 84.044395 0.128 86.015091 0.168 86.060036 0.783 87.022919 0.349 93.044685 0.075 94.021416 0.075 94.028763 1.178 95.012779 0.146 95.024055 0.445 95.036659 0.095 95.049141 2.651 96.036957 0.688 96.044418 0.277 97.03968 0.348 97.04483 0.216 99.004211 0.112 99.067818 0.088 100.075684 7.718 100.078621 0.127 101.019722 19.551001 101.023056 0.275 105.044762 0.397 106.02874 0.352 107.029144 16.094999 107.032433 0.205 108.008041 0.724 108.044342 0.229 109.0158 0.109 109.039696 0.346 110.023674 0.641 113.034599 0.514 120.008003 0.216 120.019257 0.35 121.039726 0.19 122.023643 0.692 123.018845 0.145 123.031509 0.114 124.039284 0.217 125.019897 0.129 126.027382 0.072 127.013336 0.31 127.024956 0.261 127.02993 0.601 127.03537 100.0 127.038712 0.755 127.044121 0.975 127.047394 0.141 127.057648 0.408 133.039688 0.308 134.023712 0.137 135.019089 0.096 136.003006 1.867 136.039261 0.24 138.018631 3.395 140.034286 0.472 141.02951 0.743 143.983185 0.14 149.034592 0.353 149.699432 0.099 149.703094 0.127 149.70694 0.223 149.710388 0.24 149.714188 0.374 149.717331 0.36 149.719147 0.333 149.722336 0.273 149.726028 0.202 149.729706 0.139 149.733414 0.1 149.740433 0.076 150.0186 0.344 150.054977 0.119 151.0867 0.156 152.034409 0.113 154.007782 0.107 154.013504 14.104 154.016373 0.326 154.020996 0.097 154.049759 0.312 155.081604 0.113 159.006775 0.83 161.034668 0.509 162.018707 0.106 163.050247 0.386 164.034271 0.269 168.029327 2.416 172.02417 0.491 173.520798 0.235 173.522171 0.144 173.523895 0.244 173.526596 0.142 177.029678 3.537 178.013397 0.107 179.081711 0.456 180.061981 0.156 181.046143 0.068 185.022202 0.266 186.039917 0.1 191.045151 0.38 193.024597 0.374 195.040253 1.13 196.024261 0.537 200.019196 1.844 207.076797 1.408 219.076767 3.346 221.092361 1.002 223.035217 0.253 225.087418 0.162 235.071777 3.243 249.087112 0.824 253.082245 6.307 263.066803 1.229 281.005981 0.201 281.053528 0.089 281.058868 0.303 281.062988 0.267 281.070099 0.358 281.077301 47.216999 281.091644 0.263 281.09552 0.295 281.100616 0.135 281.151184 0.199 283.081757 0.071 305.073242 0.116 363.115387 1.18 406.121033 8.213 END IONS BEGIN IONS TITLE=CCMSLIB00010141812 PEPMASS=406.121 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=MCE-DRUG NAME=Cabotegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 INCHIAUX=WCWSTNLSLKSJPK-LKFCYVNXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141812 SCANS=12088 45.12326 0.311 58.065174 2.677 70.06517 0.694 72.080826 0.597 100.075729 6.737 101.019775 0.747 107.02919 0.535 127.013336 0.59 127.035332 100.0 127.044075 1.857 127.057648 0.778 136.003067 1.139 138.018784 1.144 140.034592 0.333 150.018448 0.399 154.01358 3.491 159.006912 0.571 161.034637 0.273 168.029556 1.254 173.520096 0.447 173.523636 0.363 177.029755 2.114 179.08197 0.513 185.022202 0.507 195.040588 0.55 196.02449 0.489 200.019379 2.259 207.077103 1.356 219.076965 5.173 221.092926 0.343 235.07196 6.177 249.087051 0.461 253.082489 7.16 263.066986 2.341 281.005981 0.382 281.077393 57.206001 281.151184 0.378 363.115784 2.104 406.121033 15.641 END IONS BEGIN IONS TITLE=CCMSLIB00010141813 PEPMASS=406.121 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=MCE-DRUG NAME=Cabotegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 INCHIAUX=WCWSTNLSLKSJPK-LKFCYVNXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141813 SCANS=12089 58.065174 2.677 70.06517 0.694 72.080826 0.597 100.075729 6.737 101.019775 0.747 107.02919 0.535 127.013336 0.59 127.035461 100.0 127.04377 1.857 127.057961 0.778 136.003067 1.139 138.018784 1.144 140.034592 0.333 150.018448 0.399 154.01358 3.491 159.006989 0.571 161.034637 0.273 168.029556 1.254 173.523636 0.363 177.029755 2.114 179.08197 0.513 195.040588 0.55 196.02449 0.489 200.019379 2.259 207.077103 1.356 219.076965 5.173 221.092926 0.343 235.07196 6.177 249.087051 0.461 253.082489 7.16 263.066742 1.617 281.077576 22.834 END IONS BEGIN IONS TITLE=CCMSLIB00010141814 PEPMASS=406.121 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=MCE-DRUG NAME=Cabotegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 INCHIAUX=WCWSTNLSLKSJPK-LKFCYVNXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141814 SCANS=12090 127.03521 100.0 127.044662 1.317 127.057228 0.799 159.006821 0.558 173.520096 0.603 185.022308 0.683 263.067078 3.156 281.005981 0.515 281.077454 77.117996 281.151184 0.51 363.116089 2.837 406.121979 6.426 END IONS BEGIN IONS TITLE=CCMSLIB00010141815 PEPMASS=406.121 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=MCE-DRUG NAME=Cabotegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 INCHIAUX=WCWSTNLSLKSJPK-LKFCYVNXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141815 SCANS=12091 45.12326 1.472 127.035149 100.0 185.022095 2.338 263.067535 2.005 281.076996 80.595001 363.115234 5.301 406.120758 74.044998 END IONS BEGIN IONS TITLE=CCMSLIB00010141816 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141816 SCANS=12092 41.026066 0.379 41.038654 8.658 42.033913 0.372 44.0495 3.698 44.469109 0.529 53.038647 0.291 55.054203 4.749 56.049473 13.245 58.06506 2.026 65.038574 0.63 67.054199 0.564 69.069778 7.913 70.064964 1.609 79.041649 2.412 80.049538 0.262 82.065079 0.401 84.080544 24.247999 84.086296 0.719 84.089119 0.559 85.088326 7.658 89.038559 0.691 90.046394 0.546 91.054222 6.57 92.049469 0.636 98.096313 2.557 104.049454 0.336 105.044762 0.27 110.096359 0.652 112.107399 0.662 112.112015 100.0 112.115273 0.948 112.118042 0.43 112.120163 0.749 112.125694 0.625 116.0495 1.394 117.044708 0.621 117.057327 0.379 118.052567 5.508 118.065125 0.561 119.049179 4.594 119.060387 8.0 129.044724 0.481 130.052597 1.243 131.049149 0.208 131.06044 0.213 135.055374 0.458 141.04483 0.483 142.052582 0.631 143.047806 0.364 143.06041 0.802 144.044464 1.534 144.055679 1.878 146.059982 0.33 149.705627 0.307 149.714127 1.206 149.717056 1.179 149.721207 0.455 155.060379 0.191 156.055634 0.883 157.063522 0.325 158.060089 0.208 168.055756 0.809 169.06366 0.716 171.055389 0.76 173.515244 0.511 173.524368 0.717 178.06543 0.202 186.066254 0.209 190.065338 0.267 192.068283 0.243 205.076279 1.146 206.084106 0.368 207.079315 0.337 207.091873 0.498 216.06868 0.244 217.076401 0.327 218.084045 0.194 219.079498 0.307 230.071564 0.299 231.079376 0.938 232.087234 1.444 233.095139 0.787 234.079117 0.336 234.09024 0.247 234.102921 1.968 235.086945 1.09 244.087296 0.434 248.082123 0.389 249.089905 0.466 258.089935 0.217 259.098022 1.949 260.082123 0.592 260.105865 5.669 261.090027 0.394 261.113678 2.051 262.097748 4.9 287.093109 0.912 288.101227 2.777 288.113434 0.409 289.108704 40.109001 289.127411 0.2 315.124969 0.841 400.213379 24.764999 END IONS BEGIN IONS TITLE=CCMSLIB00010141817 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141817 SCANS=12093 44.049397 4.476 44.469109 1.35 55.05405 4.89 56.049313 7.971 58.064957 3.832 69.069618 9.175 70.064896 4.104 84.080505 61.845001 84.086296 1.834 84.089119 1.426 85.088326 19.532 98.096107 4.342 110.096275 1.322 112.111824 100.0 112.120163 1.909 112.125694 1.594 119.060211 1.434 149.71376 3.076 173.515244 1.304 173.524078 1.618 260.105988 4.518 262.097687 2.523 287.093079 1.436 288.102051 3.107 289.108856 43.377998 315.124969 2.146 400.213379 63.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010141818 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141818 SCANS=12094 44.049397 4.476 55.05405 4.89 56.049313 7.971 58.064957 3.832 69.069618 9.175 70.064896 4.104 84.080505 61.845001 84.086296 1.834 84.089119 1.426 85.088326 19.532 98.096107 4.342 110.096275 1.322 112.111824 100.0 112.120163 1.909 112.125694 1.594 119.060211 1.434 173.515244 1.304 173.524078 1.618 260.105988 4.518 262.097687 2.523 287.093079 1.436 288.102051 3.107 289.108856 43.377998 315.124969 2.146 END IONS BEGIN IONS TITLE=CCMSLIB00010141819 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141819 SCANS=12095 44.469109 2.137 112.111641 3.552 149.71376 4.87 400.213379 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141820 PEPMASS=400.213 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=MCE-DRUG NAME=dorsomorphin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1 INCHI=InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 INCHIAUX=XHBVYDAKJHETMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141820 SCANS=12096 44.049328 4.476 55.053974 4.89 56.04924 7.417 58.064861 3.832 69.069519 9.17 70.064781 3.938 84.080368 61.845001 84.086388 1.834 84.089119 1.426 85.088188 19.532 98.09597 4.342 110.096199 1.322 112.111694 100.0 112.120361 1.909 112.125694 1.594 119.060188 1.304 173.524078 1.618 260.105835 4.518 262.097595 2.523 287.093079 1.436 288.101135 3.107 289.108856 42.495998 315.124908 2.146 END IONS BEGIN IONS TITLE=CCMSLIB00010141821 PEPMASS=499.248 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=MCE-DRUG NAME=Avapritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1 INCHI=InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 INCHIAUX=DWYRIWUZIJHQKQ-SANMLTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141821 SCANS=12097 44.049587 1.989 69.044815 3.13 119.060478 3.507 122.071495 8.797 146.071609 8.457 147.060791 6.738 147.0793 5.512 148.08699 2.585 149.709793 2.737 149.713852 3.05 149.716797 5.835 171.067032 3.086 172.074127 1.436 172.088348 1.463 173.082657 25.483 173.519836 2.469 173.522324 2.606 173.524979 2.685 173.5298 2.013 174.07193 4.578 185.082764 2.085 186.077896 2.221 187.098282 7.951 197.082275 1.746 198.07753 4.103 199.065887 1.27 199.085922 3.963 200.093185 13.068 212.093536 7.765 214.10936 5.458 215.098999 3.673 216.092636 1.269 217.076675 1.409 222.103195 1.424 225.08902 3.82 226.096588 2.331 227.084259 1.387 227.106216 1.349 239.104904 1.614 241.12027 100.0 242.080246 1.355 242.109421 45.834999 253.10083 1.406 267.136108 13.51 268.125336 14.095 482.221283 40.604 END IONS BEGIN IONS TITLE=CCMSLIB00010141822 PEPMASS=499.248 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=MCE-DRUG NAME=Avapritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1 INCHI=InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 INCHIAUX=DWYRIWUZIJHQKQ-SANMLTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141822 SCANS=12098 44.049587 1.989 69.044815 3.13 119.060478 3.507 122.071495 8.797 146.071609 8.457 147.060791 6.738 147.0793 5.512 148.08699 2.585 149.709793 2.737 171.067032 3.086 172.074127 1.436 172.088348 1.463 173.082657 25.483 173.519836 2.469 173.522644 2.606 173.5298 2.013 174.07193 4.578 185.082764 2.085 186.077896 2.221 187.098282 7.951 197.082275 1.746 198.07753 4.103 199.065887 1.27 199.085922 3.963 200.093185 13.068 212.093536 7.765 214.10936 5.458 215.098999 3.673 216.092636 1.269 217.076675 1.409 222.103195 1.424 225.08902 3.82 226.096588 2.331 227.084259 1.387 227.106216 1.349 239.104904 1.614 241.12027 100.0 242.080246 1.355 242.109421 45.834999 253.10083 1.406 267.136108 13.51 268.125336 14.095 482.221283 40.604 END IONS BEGIN IONS TITLE=CCMSLIB00010141823 PEPMASS=499.248 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=MCE-DRUG NAME=Avapritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1 INCHI=InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 INCHIAUX=DWYRIWUZIJHQKQ-SANMLTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141823 SCANS=12099 44.049587 1.989 69.044815 3.13 119.060478 3.507 122.071495 8.797 146.071609 8.457 147.060791 6.738 147.0793 5.512 148.08699 2.585 171.067032 3.086 172.074127 1.436 172.088348 1.463 173.082657 25.483 173.5298 2.013 174.07193 4.578 185.082764 2.085 186.077896 2.221 187.098282 7.951 197.082275 1.746 198.07753 4.103 199.065887 1.27 199.085922 3.963 200.093185 13.068 212.093536 7.765 214.10936 5.458 215.098999 3.673 216.092636 1.269 217.076675 1.409 222.103195 1.424 225.08902 3.82 226.096588 2.331 227.084259 1.387 227.106216 1.349 239.104904 1.614 241.120285 100.0 242.080246 1.355 242.109421 45.834999 253.10083 1.406 267.136108 13.51 268.125336 14.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141825 PEPMASS=499.248 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=MCE-DRUG NAME=Avapritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1 INCHI=InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 INCHIAUX=DWYRIWUZIJHQKQ-SANMLTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141825 SCANS=12101 149.709793 7.091 173.519836 6.396 241.119965 11.689 482.221069 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141826 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141826 SCANS=12102 41.038597 1.216 42.033886 12.577 43.054291 0.112 44.049549 1.072 44.274204 0.153 44.276546 0.237 50.015148 0.072 51.022964 0.205 53.038483 1.89 54.033867 0.536 55.017876 0.384 55.041676 0.437 56.964733 1.636 57.93465 1.019 58.028618 0.196 59.977364 0.106 60.481247 0.205 62.98988 0.817 63.022926 0.25 63.997669 0.8 64.03083 0.057 64.98568 0.058 65.038567 1.246 65.99337 0.139 67.99295 0.283 68.049377 0.723 68.982597 0.198 69.033379 0.204 69.486458 0.737 70.065048 9.148 70.484451 0.063 74.975204 0.216 75.022911 0.071 76.998146 3.32 77.038506 0.113 77.499779 0.192 77.987823 0.217 77.99601 1.056 78.001083 0.129 78.033798 0.239 78.491707 1.252 79.021088 0.582 79.041641 0.087 79.489616 0.352 80.049248 79.907997 80.054962 1.17 80.057724 1.451 80.06015 0.754 80.063431 0.326 80.066643 0.198 81.01683 0.151 86.00341 8.642 86.009186 0.147 86.504906 0.794 86.992966 0.113 87.001312 2.016 87.496979 0.941 88.49482 0.131 89.038536 0.78 90.046379 0.596 91.054192 3.162 92.049332 0.168 94.064835 0.137 95.008698 4.393 95.049118 0.144 95.509995 0.521 96.006592 1.25 96.044334 0.464 97.51136 0.156 98.056221 0.126 98.059975 32.139999 98.062988 0.388 98.066818 0.202 98.071381 0.275 98.074532 0.208 99.488037 1.159 99.989433 0.213 100.486031 0.793 104.013847 0.452 106.064972 0.339 106.516693 0.233 107.000015 0.191 107.997742 0.19 108.044281 0.114 108.080811 0.059 108.493324 2.96 108.994659 0.693 109.49128 2.099 110.048103 0.111 110.05999 0.227 115.05426 0.077 116.005112 5.947 116.014824 0.122 116.04937 0.059 116.50631 1.836 117.003059 4.25 117.057266 2.201 117.498596 1.316 118.000046 0.399 118.065079 10.082 118.067162 0.151 118.069839 0.072 118.496635 1.057 119.049103 0.166 119.073135 0.129 120.080719 1.577 125.010406 3.122 125.021225 0.125 125.511559 1.102 126.008377 2.633 126.5103 0.141 127.513107 0.708 128.014572 0.152 128.049454 0.396 128.510986 0.414 129.044617 0.128 130.065033 0.067 136.518143 0.109 137.928192 0.113 138.936081 0.137 139.49295 0.215 146.006958 0.246 146.060028 9.995 146.062759 0.121 146.066742 0.06 146.508362 0.247 147.004944 0.533 148.076645 0.115 149.070969 0.587 149.704605 0.077 149.711823 0.128 149.716034 0.157 149.719864 0.127 149.727798 0.092 153.959427 0.979 159.091629 0.205 160.045029 0.117 173.524277 0.085 173.526306 0.056 177.065506 0.581 177.073975 0.516 177.102539 100.0 177.131042 0.429 177.13913 0.657 177.149689 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010141827 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141827 SCANS=12103 41.038513 0.963 42.033787 2.285 44.274204 0.153 44.276546 0.237 53.038483 1.89 56.964642 1.636 57.93465 1.019 58.028572 0.196 62.989708 0.228 63.997585 0.8 65.993279 0.139 67.992912 0.247 68.049286 0.723 69.033272 0.174 69.486404 0.584 70.064934 5.555 74.975128 0.216 76.998085 3.32 77.499664 0.177 77.987732 0.217 77.995995 1.056 78.001083 0.129 78.491615 1.252 79.021011 0.582 79.489571 0.352 80.049248 79.907997 80.054962 1.17 80.057724 1.451 80.06015 0.754 80.063431 0.326 80.066643 0.198 81.01683 0.151 86.003365 8.642 86.009186 0.147 86.50473 0.794 86.992844 0.113 87.001282 2.016 87.496918 0.941 88.49482 0.131 91.05407 0.746 92.04924 0.168 94.064835 0.137 95.008659 4.393 95.509781 0.521 96.006569 1.25 96.044312 0.464 97.51136 0.156 98.059875 20.860001 98.066818 0.202 98.071381 0.275 98.074532 0.208 99.488007 1.159 99.989433 0.213 100.486023 0.793 104.013847 0.452 106.064972 0.339 106.516693 0.233 107.000015 0.191 107.997742 0.19 108.493294 2.96 108.994553 0.693 109.491249 2.099 110.059959 0.132 116.005112 5.947 116.014824 0.122 116.50631 1.836 117.003059 4.25 117.05719 0.614 117.498573 1.316 117.999985 0.399 118.065018 2.153 118.496628 1.057 119.073135 0.129 120.080704 1.577 125.010406 3.122 125.021225 0.125 125.511559 1.102 126.008385 2.633 126.5103 0.141 127.513107 0.708 128.014572 0.152 128.510986 0.414 136.518143 0.109 137.928192 0.113 138.936081 0.137 139.49295 0.215 146.006958 0.246 146.060059 2.966 146.508362 0.247 147.004944 0.533 148.076645 0.115 149.070953 0.587 153.959427 0.979 159.091629 0.205 160.045029 0.117 177.065506 0.581 177.073975 0.516 177.102539 100.0 177.131042 0.429 177.13913 0.657 177.149689 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010141828 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141828 SCANS=12104 41.038521 1.206 42.033798 2.859 53.03849 2.365 56.964649 2.048 57.934666 1.275 58.028591 0.245 62.989708 0.285 63.997589 1.001 65.993279 0.174 67.992943 0.293 68.049316 0.905 69.033333 0.218 69.486404 0.731 70.064957 6.952 74.975121 0.271 76.9981 4.155 77.499702 0.221 77.987732 0.271 77.996002 1.321 78.001083 0.162 78.491638 1.566 79.021042 0.676 79.489571 0.441 80.049286 100.0 80.054939 1.297 80.05777 1.697 80.060158 0.912 80.063507 0.408 80.066696 0.248 81.01683 0.19 86.003387 10.815 86.009109 0.183 86.504753 0.994 86.992844 0.142 87.001305 2.523 87.496902 1.178 88.49482 0.164 91.054092 0.933 92.049133 0.211 94.064896 0.171 95.008667 5.498 95.509888 0.652 96.006577 1.565 96.044312 0.581 97.511475 0.196 98.059914 20.495001 98.066597 0.252 99.487999 0.315 100.486137 0.157 104.013847 0.566 106.065071 0.424 106.516693 0.292 108.493286 0.806 109.491241 0.478 110.059959 0.165 117.05722 0.768 117.498619 0.261 118.065041 2.07 120.08075 1.334 146.06015 1.189 149.070816 0.234 177.102539 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010141829 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141829 SCANS=12105 44.274204 0.153 44.276546 0.237 79.02095 0.189 80.049263 10.727 80.054871 0.117 95.008659 0.329 98.059898 5.069 107.000229 0.191 107.997856 0.115 108.493286 0.462 108.994759 0.123 109.491257 0.256 116.005112 5.947 116.014824 0.122 116.506302 1.836 117.003059 4.25 117.49855 1.316 117.999901 0.399 118.065048 0.278 118.496597 1.057 120.080818 0.231 125.010406 3.122 125.021225 0.125 125.511559 1.102 126.008385 2.633 126.5103 0.141 127.513107 0.708 128.014572 0.152 128.510986 0.414 136.518143 0.109 139.49295 0.215 146.006958 0.246 146.060028 1.913 146.508362 0.247 147.004944 0.533 149.070786 0.359 153.959366 0.979 159.091171 0.142 160.045029 0.117 177.065506 0.581 177.073975 0.516 177.102539 100.0 177.131042 0.429 177.13913 0.657 177.149689 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010141830 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141830 SCANS=12106 41.038494 0.613 42.033741 0.827 53.038433 0.403 56.964619 0.867 57.93462 0.696 58.028545 0.2 63.997574 0.262 67.992882 0.328 68.049232 0.639 69.033188 0.159 70.064903 3.645 74.975128 0.19 76.99807 3.363 77.499626 0.204 77.995979 1.065 78.491539 0.412 79.021011 0.773 80.04921 100.0 80.054993 1.555 80.057686 1.926 80.060143 1.002 80.063354 0.409 80.066582 0.254 86.003334 9.168 86.009254 0.195 86.504692 0.875 87.001259 2.348 87.496994 0.186 91.054008 0.322 92.049385 0.173 94.064774 0.182 95.008659 2.405 95.509499 0.275 96.006561 0.622 96.044312 0.181 97.5112 0.155 98.059845 27.704 98.067062 0.249 98.071381 0.365 98.074532 0.276 99.488014 1.54 99.989433 0.283 100.486008 1.053 106.06485 0.345 106.999786 0.234 107.997673 0.252 108.493301 3.932 108.994514 0.92 109.491249 2.788 116.005135 0.562 116.506325 0.225 117.003075 0.433 117.057098 0.309 117.498642 0.542 118.000244 0.182 118.064995 2.859 118.496712 0.466 119.073135 0.171 120.080658 2.095 137.928192 0.15 138.936081 0.182 146.060059 3.939 148.076645 0.153 149.071091 0.779 153.959641 0.376 159.091934 0.273 177.10257 12.903 END IONS BEGIN IONS TITLE=CCMSLIB00010141831 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141831 SCANS=12107 41.038521 1.206 42.033791 2.859 53.03849 2.365 56.964664 2.048 57.934677 1.275 58.028591 0.245 62.989727 0.285 63.997604 1.001 65.993279 0.174 67.992943 0.293 68.049316 0.905 69.033333 0.218 69.486404 0.731 70.064957 6.952 74.97509 0.271 76.998093 4.155 77.499702 0.221 77.987732 0.271 77.996002 1.321 78.001083 0.162 78.491661 1.566 79.021034 0.676 79.489548 0.441 80.049286 100.0 80.054939 1.297 80.05777 1.697 80.060158 0.912 80.063507 0.408 80.066696 0.248 81.01683 0.19 86.003403 10.815 86.009109 0.183 86.504814 0.994 87.001312 2.523 87.496964 0.551 88.495033 0.152 91.054092 0.933 92.049133 0.211 94.064896 0.171 95.008705 2.951 95.509857 0.363 96.006607 0.759 96.044312 0.581 97.511505 0.185 98.059921 20.495001 98.066597 0.252 99.487999 0.315 100.486137 0.157 106.065071 0.424 108.493347 0.806 109.491272 0.478 110.059959 0.165 117.05722 0.768 118.065033 2.07 120.08075 1.334 146.06015 1.189 149.070816 0.234 177.102539 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010141832 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141832 SCANS=12108 44.274204 0.153 44.276546 0.237 79.021034 0.189 80.049263 10.727 80.054871 0.117 95.008705 0.329 98.059906 5.069 107.000336 0.191 108.493355 0.462 108.994759 0.123 109.491203 0.256 116.005165 5.947 116.506302 1.836 117.003098 4.25 117.498566 1.316 118.000046 0.399 118.065048 0.278 118.496628 1.057 120.080818 0.231 125.010468 3.122 125.021225 0.125 125.511604 1.102 126.008408 2.633 126.5103 0.141 127.513138 0.708 128.014572 0.152 128.511124 0.414 139.492844 0.215 146.006866 0.246 146.060028 1.913 146.508087 0.247 147.004944 0.533 149.070786 0.359 153.959396 0.979 159.091171 0.142 160.045029 0.117 177.065506 0.581 177.073975 0.516 177.102539 100.0 177.131042 0.429 177.13913 0.657 177.149689 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010141833 PEPMASS=177.102 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=MCE-DRUG NAME=cotinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)CC[C@H]1c1cnccc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141833 SCANS=12109 41.038494 0.613 42.033741 0.827 53.038433 0.403 56.964588 0.867 57.934616 0.696 58.028545 0.2 63.997574 0.262 67.992882 0.328 68.049232 0.639 69.033188 0.159 70.064896 3.645 74.975128 0.19 76.998062 3.363 77.499657 0.204 77.995964 1.065 78.491516 0.412 79.020966 0.773 80.04921 100.0 80.054993 1.555 80.057686 1.926 80.060143 1.002 80.063354 0.409 80.066582 0.254 86.003342 9.168 86.009254 0.195 86.504639 0.875 87.001259 2.348 91.054008 0.322 92.049385 0.173 94.064774 0.182 95.008667 2.405 95.509499 0.275 96.006531 0.622 96.044312 0.181 97.5112 0.155 98.059845 27.704 98.067062 0.249 98.071381 0.365 98.074532 0.276 99.488022 1.54 99.989571 0.283 100.486031 1.053 106.06485 0.345 106.999817 0.234 107.997673 0.252 108.493317 3.932 108.994621 0.92 109.491264 2.788 116.005089 0.562 116.506096 0.225 117.003113 0.433 117.057098 0.309 117.498703 0.542 118.000275 0.182 118.064995 2.859 118.496674 0.466 119.073135 0.171 120.080681 2.095 137.928192 0.15 138.936081 0.182 146.060059 3.939 148.076645 0.153 149.071091 0.779 153.959671 0.376 159.091934 0.273 177.102585 12.903 END IONS BEGIN IONS TITLE=CCMSLIB00010141834 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141834 SCANS=12110 43.029171 0.179 51.004116 0.209 51.022957 0.269 53.002243 0.135 55.016548 0.198 55.029133 1.068 57.013515 0.479 63.022915 0.751 69.013489 0.301 70.039986 0.196 74.015068 0.48 75.004044 0.401 75.022903 1.301 77.002151 4.393 77.019691 0.243 77.038536 0.118 79.029083 0.229 81.013466 0.825 82.039986 0.553 83.029106 0.226 86.015068 0.086 87.022888 0.31 89.038544 3.143 93.013466 6.795 95.02916 0.21 95.049019 0.079 97.0084 0.115 98.015068 11.087 98.018875 0.129 99.004059 0.088 99.01902 0.111 99.022888 37.220001 99.026588 0.381 100.018127 0.473 100.050552 0.767 101.019691 2.697 105.013466 0.315 106.040047 0.155 107.029114 0.237 109.044807 9.215 113.039612 0.141 115.054253 0.315 116.049492 0.204 117.033447 0.179 118.021362 0.082 119.029152 11.518 119.031212 0.171 120.036987 0.145 121.044853 0.099 125.019707 2.204 125.038574 0.669 126.033836 0.426 127.035408 4.912 131.02916 1.555 137.039749 3.978 138.027588 0.223 139.025818 0.19 139.029404 0.378 139.035416 52.549 139.037811 0.448 139.041458 0.369 139.04364 0.155 139.060715 0.237 140.030685 0.548 143.049149 0.338 144.036987 0.379 144.044418 0.508 145.032379 0.085 145.04483 0.386 146.040085 2.467 147.028458 0.108 147.031937 0.083 147.035309 20.302999 147.042191 0.154 148.030258 0.092 148.03183 0.148 149.019745 0.213 149.703796 0.144 149.706863 0.158 149.712173 0.193 149.715363 0.489 149.718445 0.336 149.721085 0.232 149.725281 0.173 149.727722 0.129 149.729752 0.087 150.027634 0.277 151.028336 0.198 151.032562 0.244 151.035416 32.643002 151.042511 0.195 151.044601 0.112 152.030701 0.36 152.043243 0.196 153.038498 0.418 153.044754 0.748 154.039963 0.998 158.040146 0.339 163.055496 1.136 164.043396 1.187 164.05072 0.448 165.038589 0.182 165.051208 0.424 166.030334 0.183 166.046432 5.367 169.046066 0.254 170.060272 0.105 170.071503 0.489 171.04805 0.097 171.055328 0.193 172.055862 0.556 173.051178 9.662 173.518082 0.194 173.522095 0.315 173.524567 0.316 173.527924 0.262 173.531006 0.221 176.030899 0.629 177.038605 0.143 178.033905 0.162 178.046494 0.806 179.054291 0.113 180.062134 0.178 182.041565 0.082 183.035248 0.082 191.041565 0.135 192.049271 0.084 193.057373 2.989 196.056854 0.112 200.062042 11.263 219.060577 0.541 220.018692 0.441 220.045197 0.099 220.048416 0.128 220.052017 0.194 220.055573 0.598 220.058441 0.616 220.061768 0.098 220.068314 100.0 220.078369 0.382 220.080902 0.65 220.084671 0.261 220.09166 0.09 220.094086 0.195 238.078751 0.194 289.026062 0.186 289.101227 30.598 307.111816 0.289 387.077271 0.491 END IONS BEGIN IONS TITLE=CCMSLIB00010141835 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141835 SCANS=12111 55.029209 0.382 70.040092 0.314 100.050575 0.304 109.044815 0.51 127.035553 1.448 139.026031 0.305 139.035583 53.782001 139.060715 0.381 140.031036 0.331 145.044785 0.394 146.0401 0.936 147.035507 0.845 151.035568 17.951 163.055618 1.458 164.043777 0.942 165.051468 0.365 166.030334 0.294 166.04657 6.54 169.046051 0.358 170.071701 0.675 172.056 0.713 173.051346 12.362 173.518082 0.311 173.522156 0.506 173.525101 0.508 173.527924 0.42 173.531006 0.355 176.031372 0.429 178.046722 1.064 193.057571 4.728 200.06221 15.514 219.060562 0.725 220.018692 0.708 220.068436 100.0 220.094086 0.313 289.026062 0.298 289.101257 49.091999 307.111908 0.464 387.077271 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010141836 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141836 SCANS=12112 55.029209 0.709 70.040092 0.585 100.050575 0.566 109.044815 0.948 127.035553 2.693 139.026031 0.567 139.035583 100.0 139.060715 0.708 140.031036 0.615 145.044785 0.732 146.0401 1.74 147.035507 1.571 151.035568 33.376999 163.055618 2.712 164.043777 1.752 165.051468 0.678 166.030334 0.546 166.04657 12.161 169.046051 0.666 170.071701 1.255 172.056 1.326 173.051346 22.985001 173.522415 0.94 173.524857 0.944 173.530106 0.66 176.031372 0.797 178.046722 1.979 193.057571 8.792 200.06221 28.844999 219.060562 1.348 220.068573 65.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010141837 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141837 SCANS=12113 173.521851 0.664 173.532074 0.474 220.018341 0.661 220.068344 100.0 289.026062 0.468 289.101196 77.074997 387.077271 1.238 END IONS BEGIN IONS TITLE=CCMSLIB00010141838 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141838 SCANS=12114 139.036835 0.277 173.518082 0.311 173.525345 0.503 173.527924 0.42 220.01889 0.708 220.068436 100.0 220.094086 0.313 289.101349 32.412998 307.111908 0.464 END IONS BEGIN IONS TITLE=CCMSLIB00010141839 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141839 SCANS=12115 55.029209 0.709 70.040092 0.585 100.050575 0.566 109.044815 0.948 127.035439 2.693 139.035538 100.0 139.060715 0.708 140.031036 0.615 145.044785 0.732 146.040085 1.74 147.035492 1.571 151.035538 33.376999 163.055466 2.712 164.043701 1.752 165.051468 0.678 166.030334 0.546 166.046555 12.161 169.046051 0.666 170.071548 1.255 172.056046 1.326 173.0513 22.985001 173.522415 0.94 176.031372 0.797 178.046585 1.979 193.057541 8.792 200.062149 28.844999 219.060669 1.348 220.068512 65.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010141840 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141840 SCANS=12116 173.532074 0.474 220.018341 0.661 220.068298 100.0 289.026062 0.468 289.101105 77.074997 387.077423 1.238 END IONS BEGIN IONS TITLE=CCMSLIB00010141841 PEPMASS=387.078 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=MCE-DRUG NAME=Fosfluconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) INCHIAUX=GHJWNRRCRIGGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141841 SCANS=12117 139.036835 0.277 173.525345 0.503 220.01889 0.708 220.068497 100.0 289.10141 32.412998 307.111908 0.464 END IONS BEGIN IONS TITLE=CCMSLIB00010141842 PEPMASS=564.19 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=MCE-DRUG NAME=Thiocolchicoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 INCHIAUX=LEQAKWQJCITZNK-AXHKHJLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141842 SCANS=12118 44.680485 1.687 44.682842 1.949 60.044273 2.17 61.010532 1.514 69.033188 3.298 85.02813 4.319 97.02832 1.739 133.064728 1.85 134.060013 1.042 139.035278 2.463 149.704895 1.855 149.710693 2.861 149.713455 1.3 149.716461 6.412 149.722366 2.512 149.72583 1.997 149.728226 1.755 149.733276 1.043 149.737091 1.292 151.062714 1.015 153.036896 1.766 153.069702 0.819 162.054993 2.084 166.032074 1.618 166.0457 1.731 167.070206 6.376 168.048218 1.783 173.514801 1.577 173.521637 2.016 173.523499 3.655 173.525986 3.962 173.531677 1.798 177.102051 2.079 179.057922 2.663 181.055618 2.209 181.064758 1.224 183.08075 0.757 188.071503 1.576 191.070404 1.535 192.048065 1.76 193.086105 2.925 197.05957 0.95 207.081039 5.785 208.089035 6.404 210.06778 0.824 211.075333 2.239 220.068665 5.63 220.097427 5.054 221.061066 3.183 221.072205 3.427 223.075302 1.029 224.083023 2.145 225.091339 2.686 226.086685 0.895 227.06987 0.815 235.075745 13.735 236.07077 0.973 236.083481 13.123 237.055099 0.819 237.091354 4.34 238.062729 1.295 238.086685 1.146 239.07074 1.968 249.05484 2.492 251.094238 0.868 252.077286 3.947 252.103348 2.935 253.086273 12.154 254.081436 1.041 263.070435 6.179 264.0784 4.988 265.085022 2.332 266.081573 0.875 266.118073 3.713 267.089203 0.818 267.102234 10.347 268.055908 1.869 268.109863 11.919 269.10672 1.688 270.113312 1.844 271.12262 2.045 272.050476 2.67 272.129517 2.532 279.091705 2.382 280.072632 2.373 280.098511 3.352 281.081299 13.948 282.075104 2.362 282.112244 1.594 283.080811 3.907 284.074707 0.862 284.095947 1.6 284.128998 9.552 285.058838 3.661 287.074524 4.961 289.101349 2.357 290.103546 2.617 294.113556 7.929 295.097198 4.683 296.104889 14.319 297.099915 2.788 298.10788 5.467 300.082336 6.525 302.08493 1.837 311.074768 2.38 312.078064 2.617 312.12384 7.01 313.054474 2.796 313.131653 4.35 315.105774 5.37 322.10788 1.604 328.076477 1.774 330.080231 3.341 342.11731 3.123 343.100525 8.07 354.13385 14.046 360.127167 26.004 384.127472 5.53 402.137909 100.0 564.190491 12.929 END IONS BEGIN IONS TITLE=CCMSLIB00010141843 PEPMASS=564.19 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=MCE-DRUG NAME=Thiocolchicoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 INCHIAUX=LEQAKWQJCITZNK-AXHKHJLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141843 SCANS=12119 44.680485 1.687 44.682842 1.949 60.044273 2.17 61.010532 1.514 69.033188 3.298 85.02813 4.319 97.02832 1.739 139.035278 2.463 149.704865 1.855 149.715607 1.478 149.72583 1.997 149.737091 1.292 153.036926 1.766 166.0457 1.731 167.070129 6.376 168.048355 1.783 173.514801 1.577 173.524307 3.44 173.526718 3.962 173.531677 1.798 177.102051 2.079 179.057922 2.663 181.055695 2.209 188.071503 1.576 191.070404 1.535 192.048065 1.76 193.086105 2.925 207.081177 5.785 208.089035 6.404 211.075333 2.239 220.068665 5.63 220.097519 5.054 221.06163 3.183 221.072205 3.427 224.083023 2.145 225.091309 2.686 235.07579 13.735 236.083481 13.123 237.091354 4.34 239.07074 1.968 249.05484 2.492 252.077286 3.947 252.103577 2.935 253.086304 12.154 263.070496 6.179 264.0784 4.988 265.085022 2.332 266.118073 3.713 267.102356 10.347 268.055908 1.869 268.109863 11.919 269.10672 1.688 270.113312 1.844 271.12262 2.045 272.050476 2.67 272.129517 2.532 279.091705 2.382 280.072632 2.373 280.098846 3.352 281.081299 13.948 282.075104 2.362 282.111725 1.594 283.080811 3.907 284.095947 1.6 284.129272 9.552 285.058838 3.661 287.074524 4.961 289.101349 2.357 290.103546 2.617 294.1138 7.929 295.097351 4.683 296.104889 14.319 297.099915 2.788 298.10791 5.467 300.082336 6.525 311.074768 2.38 312.078064 2.617 312.124359 7.01 313.054474 2.796 313.131805 4.35 315.105774 5.37 322.10788 1.604 328.076477 1.774 330.080536 3.341 342.11731 3.123 343.100525 8.07 354.134216 14.046 360.127167 26.004 384.127472 5.53 402.137909 100.0 564.190491 12.929 END IONS BEGIN IONS TITLE=CCMSLIB00010141844 PEPMASS=564.19 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=MCE-DRUG NAME=Thiocolchicoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 INCHIAUX=LEQAKWQJCITZNK-AXHKHJLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141844 SCANS=12120 60.044193 15.155 61.010532 10.575 69.033188 23.028999 85.028107 19.042 97.028381 11.151 139.035278 17.198 153.036926 12.333 166.0457 12.086 167.070129 44.528 168.048355 12.453 173.514801 11.015 173.531677 12.554 179.057922 18.599001 181.055695 15.424 188.071503 11.004 191.070404 10.718 192.048065 12.29 193.086105 20.427999 207.081177 40.398998 208.089035 44.726002 211.075333 15.637 220.068954 39.318001 220.097519 35.298 221.06163 22.229 224.083023 14.981 225.091309 18.757999 235.07579 95.920998 236.083481 91.648003 237.091354 30.306999 239.07074 13.743 249.05484 17.402 252.077286 27.568001 252.103577 20.496 253.086304 84.878998 263.070648 43.153 264.0784 34.837002 265.085022 16.289 266.118073 25.934 267.102356 72.258003 268.055908 13.049 268.109802 83.236 269.10672 11.791 270.113312 12.88 271.12262 14.281 272.050476 18.648001 272.129517 17.681 279.091705 16.635 280.072632 16.573999 280.098846 23.407 281.081299 97.407997 282.075104 16.497999 282.111725 11.135 283.081482 27.285999 284.095947 11.171 284.129303 66.707001 285.058838 25.566999 287.074524 34.646999 294.1138 55.374001 295.097351 32.703999 296.104675 100.0 297.099915 19.468 298.10791 38.176998 300.082336 45.564999 311.074768 16.622 312.078064 18.280001 312.12439 48.101002 313.054474 19.527 313.131805 30.379999 315.105682 21.412001 322.10788 11.203 328.076477 12.388 330.080536 23.33 342.11731 21.812 343.102142 15.279 360.127136 54.193001 END IONS BEGIN IONS TITLE=CCMSLIB00010141845 PEPMASS=564.19 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=MCE-DRUG NAME=Thiocolchicoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 INCHIAUX=LEQAKWQJCITZNK-AXHKHJLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141845 SCANS=12121 44.680542 1.687 44.682972 1.949 60.044373 1.741 85.028206 4.319 97.028267 1.739 173.526718 3.962 177.10231 2.079 220.068283 4.453 221.072205 3.427 263.069946 1.937 268.110168 2.706 283.079681 2.295 284.12915 1.745 289.101257 2.357 290.103607 1.704 296.105377 6.839 312.124329 7.01 315.105835 5.37 343.100647 8.07 354.134216 14.046 360.127289 26.004 384.127472 5.53 402.138397 100.0 564.193787 2.067 END IONS BEGIN IONS TITLE=CCMSLIB00010141846 PEPMASS=564.19 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=MCE-DRUG NAME=Thiocolchicoside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 INCHIAUX=LEQAKWQJCITZNK-AXHKHJLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141846 SCANS=12122 44.680416 2.328 44.682678 2.437 85.027969 2.422 149.704865 2.943 149.715607 2.344 149.72583 3.169 149.737091 2.05 173.524307 5.458 177.101776 3.128 289.101471 2.942 290.103485 4.152 343.097382 2.254 354.134216 3.684 360.126099 3.603 402.137115 100.0 564.189941 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010141847 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141847 SCANS=12123 41.038658 1.941 42.033909 18.972 43.054317 0.613 44.049553 2.316 45.03355 1.436 53.013462 0.086 53.03862 0.19 54.033871 0.277 55.041687 2.044 56.049473 1.008 57.057163 0.676 58.065113 0.906 68.049446 1.914 70.065079 21.384001 70.06739 0.238 70.071701 0.126 72.044403 0.104 84.080704 4.415 85.052254 0.137 86.059875 1.101 86.096336 1.157 87.06765 1.477 96.080772 0.1 100.075569 1.989 112.075684 0.126 114.07225 0.453 114.083992 0.087 114.086609 0.492 114.091301 100.0 114.096024 0.783 114.099274 1.61 114.105812 1.19 114.109886 0.826 114.115242 0.353 114.120506 0.162 141.069885 0.15 149.714203 0.22 149.717209 0.338 173.515137 0.135 173.518097 0.261 173.520737 0.284 173.524384 0.313 173.528656 0.252 173.532028 0.118 197.060013 1.547 205.09758 0.624 220.120926 0.271 257.141815 0.206 258.149384 0.25 284.129303 2.625 584.244995 1.094 END IONS BEGIN IONS TITLE=CCMSLIB00010141848 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141848 SCANS=12124 45.033421 0.155 56.049389 0.706 57.057163 0.676 58.064964 0.329 68.049294 0.424 70.064941 7.93 70.071701 0.126 84.080574 3.216 86.05986 1.101 86.096199 0.898 87.06765 1.477 100.075508 1.989 114.07225 0.453 114.091232 100.0 114.099205 1.61 114.105812 1.19 114.109886 0.826 114.115242 0.353 114.120506 0.162 173.515137 0.135 173.518097 0.261 173.520737 0.284 173.525009 0.313 173.528656 0.252 173.532028 0.118 197.060043 1.547 205.09758 0.624 220.120926 0.271 257.141815 0.206 258.149384 0.25 284.129333 2.625 584.244995 1.094 END IONS BEGIN IONS TITLE=CCMSLIB00010141849 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141849 SCANS=12125 45.033421 0.277 56.049389 1.262 57.057163 1.208 58.064964 0.588 68.049294 0.759 70.064941 14.18 70.071701 0.226 84.080566 5.751 86.05986 1.968 86.096199 1.606 87.06765 2.641 100.075493 3.557 114.091217 100.0 114.099251 1.683 114.105774 1.193 114.109962 0.936 114.11512 0.347 173.515106 0.24 173.520737 0.509 197.060013 2.767 205.09758 1.115 220.120743 0.317 257.141815 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010141850 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141850 SCANS=12126 70.064934 0.543 84.08065 0.268 100.075516 0.858 114.07225 0.453 114.091255 100.0 114.099182 1.61 114.105827 1.19 114.109833 0.826 114.11541 0.353 114.120506 0.162 173.518097 0.261 173.528656 0.252 197.060211 0.269 220.121048 0.271 258.149445 0.25 284.129578 0.514 END IONS BEGIN IONS TITLE=CCMSLIB00010141851 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141851 SCANS=12127 100.075607 0.26 114.091209 100.0 114.09919 1.77 114.105812 1.126 114.109886 0.941 114.115051 0.31 173.515182 0.236 173.525009 0.55 173.532028 0.207 258.149292 0.231 284.129303 4.609 584.244995 1.921 END IONS BEGIN IONS TITLE=CCMSLIB00010141852 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141852 SCANS=12128 45.033421 0.277 56.049389 1.262 57.057163 1.208 58.064964 0.588 68.049294 0.759 70.064941 14.18 70.071701 0.226 84.080574 5.751 86.05986 1.968 86.096199 1.606 87.06765 2.641 100.075493 3.557 114.091217 100.0 114.099251 1.683 114.105774 1.193 114.109962 0.936 114.11512 0.347 173.520737 0.509 197.060013 2.767 205.09758 1.115 220.120743 0.317 257.141815 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010141853 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141853 SCANS=12129 70.064934 0.543 84.08065 0.268 100.075516 0.858 114.07225 0.453 114.091263 100.0 114.099182 1.61 114.105827 1.19 114.109833 0.826 114.11541 0.353 114.120506 0.162 173.518097 0.261 197.060211 0.269 220.121048 0.271 258.149445 0.25 284.129578 0.514 END IONS BEGIN IONS TITLE=CCMSLIB00010141854 PEPMASS=584.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITX-5061 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141854 SCANS=12130 100.075607 0.26 114.091209 100.0 114.09919 1.77 114.105812 1.126 114.109886 0.941 114.115051 0.31 173.515182 0.236 173.532028 0.207 258.149292 0.231 284.129272 4.609 584.244995 1.921 END IONS BEGIN IONS TITLE=CCMSLIB00010141855 PEPMASS=657.164 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=MCE-DRUG NAME=teniposide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O INCHI=InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 INCHIAUX=NRUKOCRGYNPUPR-QBPJDGROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141855 SCANS=12131 85.028336 3.519 91.054298 2.44 103.054344 1.991 115.054222 100.0 117.069817 8.016 143.049118 23.854 147.04425 2.215 149.715485 15.561 149.718384 3.299 153.069839 2.585 173.059845 23.778999 173.516052 6.716 173.521545 10.101 173.524216 10.772 181.049683 3.551 181.065094 2.289 185.05986 12.637 227.034225 2.901 229.049881 99.009003 239.070709 10.319 267.065643 3.127 383.114044 12.575 END IONS BEGIN IONS TITLE=CCMSLIB00010141856 PEPMASS=657.164 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=MCE-DRUG NAME=teniposide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O INCHI=InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 INCHIAUX=NRUKOCRGYNPUPR-QBPJDGROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141856 SCANS=12132 173.516052 15.024 173.521637 22.597 173.525131 24.097 185.05986 28.27 229.050079 100.0 239.070938 23.084999 383.114044 28.131001 END IONS BEGIN IONS TITLE=CCMSLIB00010141857 PEPMASS=657.164 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=MCE-DRUG NAME=teniposide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O INCHI=InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 INCHIAUX=NRUKOCRGYNPUPR-QBPJDGROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141857 SCANS=12133 173.521637 70.755997 185.05986 88.522003 229.049957 100.0 239.070938 72.283997 END IONS BEGIN IONS TITLE=CCMSLIB00010141858 PEPMASS=657.164 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=MCE-DRUG NAME=teniposide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O INCHI=InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 INCHIAUX=NRUKOCRGYNPUPR-QBPJDGROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141858 SCANS=12134 173.525131 24.097 229.050034 100.0 383.114105 28.131001 END IONS BEGIN IONS TITLE=CCMSLIB00010141859 PEPMASS=657.164 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=MCE-DRUG NAME=teniposide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O INCHI=InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 INCHIAUX=NRUKOCRGYNPUPR-QBPJDGROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141859 SCANS=12135 173.516052 16.701 185.059875 13.942 229.050186 100.0 383.113983 25.849001 END IONS BEGIN IONS TITLE=CCMSLIB00010141860 PEPMASS=697.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cenicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1 INCHI=InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 INCHIAUX=PNDKCRDVVKJPKG-WHERJAGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141860 SCANS=12136 41.038628 2.1 42.033878 5.629 43.054302 1.582 54.033848 15.066 55.041672 6.112 56.049492 7.685 68.049431 8.379 81.044632 43.034 82.052437 63.905998 83.06028 1.406 95.060333 22.41 96.06813 30.521999 109.075958 9.717 123.091599 100.0 124.099319 52.818001 173.521378 6.238 173.526306 6.368 298.180725 2.89 574.287537 3.86 END IONS BEGIN IONS TITLE=CCMSLIB00010141861 PEPMASS=697.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cenicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1 INCHI=InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 INCHIAUX=PNDKCRDVVKJPKG-WHERJAGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141861 SCANS=12137 81.044495 33.314999 82.052299 70.579002 95.060402 5.586 96.068024 32.140999 109.075912 11.821 123.091515 44.666 124.099289 100.0 173.521378 11.81 173.526306 12.056 298.180725 5.473 574.287537 7.308 END IONS BEGIN IONS TITLE=CCMSLIB00010141862 PEPMASS=697.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cenicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1 INCHI=InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 INCHIAUX=PNDKCRDVVKJPKG-WHERJAGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141862 SCANS=12138 81.04451 47.202 82.052299 100.0 95.060402 7.914 96.068031 45.539001 109.07589 16.747999 123.09156 30.042999 124.099037 10.737 173.527023 17.082001 298.180725 7.754 END IONS BEGIN IONS TITLE=CCMSLIB00010141863 PEPMASS=697.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cenicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1 INCHI=InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 INCHIAUX=PNDKCRDVVKJPKG-WHERJAGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141863 SCANS=12139 81.044441 7.695 82.052307 21.558001 96.068008 19.031 109.075935 8.675 123.091476 44.666 124.099274 100.0 173.525513 10.97 574.285767 7.308 END IONS BEGIN IONS TITLE=CCMSLIB00010141864 PEPMASS=697.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cenicriviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1 INCHI=InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 INCHIAUX=PNDKCRDVVKJPKG-WHERJAGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141864 SCANS=12140 123.091553 28.308001 124.099335 100.0 173.521378 15.963 574.289612 8.694 END IONS BEGIN IONS TITLE=CCMSLIB00010141865 PEPMASS=432.143 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=MCE-DRUG NAME=1227163-84-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2cccc(F)c12 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 INCHIAUX=MRXBCEQZNKUUIP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141865 SCANS=12141 43.029163 0.284 50.015175 0.392 51.022984 11.984 52.018223 1.05 52.262199 0.149 53.002239 0.589 53.038609 1.653 57.013561 2.772 63.022968 1.069 64.017609 0.272 65.038612 0.171 70.021416 0.149 74.015114 1.171 75.022934 23.587 76.018181 5.161 76.028412 0.239 77.038574 0.437 78.033806 1.525 79.041618 1.081 79.054192 0.409 80.049454 2.084 81.01355 2.496 82.008759 0.368 83.029167 2.081 84.036964 0.905 87.022972 1.244 88.018173 0.769 89.038567 0.35 90.033844 0.862 91.041718 0.181 92.049461 1.921 95.029152 0.762 95.049164 0.393 96.036995 0.774 96.04435 1.034 98.015182 0.214 99.010345 0.216 100.018173 0.384 102.033836 13.157 102.036835 0.141 102.04641 0.174 103.029053 0.175 103.054222 3.047 105.01358 1.7 105.044716 0.953 106.008835 0.467 106.021416 0.389 106.052551 0.143 107.029213 2.663 107.085068 0.386 108.02446 0.701 108.044441 0.614 110.015846 0.389 110.040207 0.208 111.010452 0.153 111.023026 0.531 111.047951 0.276 112.01825 1.735 112.031898 0.184 113.039665 1.515 114.033829 0.37 117.057373 0.246 119.085121 0.538 120.044411 13.856 120.046539 0.262 121.032265 3.167 122.01519 0.319 122.034821 0.384 122.040047 85.556 122.042786 0.899 122.045242 0.786 122.048241 0.156 123.035316 1.144 123.047882 23.049999 123.052025 0.198 126.035019 0.204 127.029114 0.666 128.030533 0.162 128.0495 0.711 129.01358 0.64 129.038528 0.187 129.044769 0.293 129.057358 0.494 130.008865 0.293 130.040009 20.618 130.042297 0.413 130.06517 3.975 131.029266 2.511 132.024521 2.58 133.039688 0.62 133.044876 0.236 134.015167 0.272 134.04007 0.256 135.010422 0.334 135.023026 0.549 136.018265 0.795 136.043274 0.251 137.038635 0.194 138.033829 0.338 140.050522 0.227 145.039703 0.8 146.015121 0.267 146.060165 0.189 147.028473 0.258 147.031906 0.138 147.035339 51.661999 147.042236 0.445 148.030563 0.752 148.043182 0.533 149.038605 0.196 149.05101 10.548 149.054611 0.153 149.70929 0.14 149.712418 0.428 149.715729 0.85 149.718277 0.651 149.721756 0.182 150.03508 0.29 150.046585 0.407 150.058838 0.25 151.041672 0.134 152.049454 0.412 153.013748 0.206 153.0448 0.364 154.02121 0.148 155.029236 11.189 155.035233 3.015 155.041489 0.379 155.060425 2.129 156.02449 5.054 156.036972 0.382 156.049377 0.208 156.068283 1.256 157.044891 0.885 157.076096 14.146 158.040131 2.508 159.035309 0.347 160.018311 0.175 161.038666 0.179 162.033951 3.106 163.029236 0.363 163.041779 0.62 164.049591 0.678 165.045776 1.477 167.999786 0.715 169.032288 0.155 170.015442 0.34 170.060211 0.638 171.047974 0.2 172.055832 0.659 173.051224 0.209 173.515182 0.285 173.520065 0.386 173.522202 0.514 173.524872 0.611 174.035004 0.24 175.035522 0.56 175.042542 0.145 175.054367 0.298 176.030792 0.271 177.046143 0.169 179.029373 0.228 179.060516 1.206 179.99968 0.543 180.024612 0.961 180.044708 0.187 180.056076 0.145 181.032425 1.064 181.039688 0.153 181.044998 0.297 182.015396 0.144 182.030594 0.247 182.040207 48.847 182.047806 0.289 182.071442 6.113 183.035507 4.269 183.04808 0.684 183.060638 0.548 183.079346 1.238 184.055893 1.128 184.087082 0.336 185.038879 0.843 185.063614 0.223 186.034119 0.186 186.046829 0.172 186.05899 0.184 187.054443 0.225 188.037094 0.517 188.049835 0.266 189.044891 5.66 190.0401 0.175 190.052628 0.253 191.060516 0.31 191.999649 0.186 193.064911 0.341 194.015259 0.201 194.060196 0.217 197.051086 0.54 198.058868 0.385 198.071548 0.797 199.042404 0.363 199.066727 3.91 200.030762 0.36 200.049973 0.378 200.074585 0.296 201.04599 0.371 201.057632 1.006 202.046463 4.189 202.06543 0.829 203.029358 0.373 204.037079 0.218 205.045059 1.168 205.076401 0.385 206.040222 0.53 206.047516 0.287 206.052963 0.178 206.071518 1.19 207.035599 0.996 207.047745 0.129 207.055481 0.277 207.060684 0.344 207.066818 1.016 208.043365 1.283 208.055832 0.427 208.063141 0.134 208.068802 0.169 209.039459 0.408 209.051178 72.940002 209.060318 0.502 209.062775 0.434 210.03418 0.487 210.059036 5.034 211.041962 0.372 211.066803 0.517 212.049774 2.1 213.045074 0.222 213.057755 0.206 214.065399 0.252 215.047928 0.206 215.054153 0.146 215.999496 0.142 216.055908 3.287 217.063828 0.4 218.015335 0.194 218.060303 0.481 218.071808 0.136 219.048355 0.292 220.031143 0.185 220.076019 0.189 221.063721 0.192 222.046555 0.141 222.071747 0.346 223.066864 0.264 224.062088 2.313 225.069962 3.184 225.082596 5.78 226.053436 0.445 226.077805 14.135 226.090302 0.191 227.041901 0.315 227.0616 1.453 228.049606 0.684 228.056122 0.165 228.068436 0.434 229.05748 2.235 229.076355 2.011 230.040375 1.373 230.065216 0.219 230.084106 0.147 231.048141 0.577 231.072861 0.22 232.056015 3.763 233.039032 0.327 233.051254 0.271 233.063858 0.679 234.046463 0.269 234.066498 0.928 234.071777 0.47 235.054337 3.992 235.060532 0.142 235.079605 0.306 236.050034 0.148 236.062088 41.625999 236.076172 0.278 237.045059 0.374 237.069931 2.071 238.02153 0.138 238.052826 0.169 238.077805 0.387 239.042084 0.139 239.060608 1.147 240.037109 0.179 240.04953 0.264 240.068314 0.264 241.057449 0.283 241.076645 0.173 242.015671 0.139 244.030991 0.284 246.04686 0.189 247.066895 0.372 248.074692 0.361 249.063446 0.196 249.082535 3.359 250.090363 0.623 254.072388 1.849 255.060532 0.884 255.07933 0.291 256.05246 0.42 256.055695 0.464 256.068207 68.072998 256.081604 0.192 256.086975 3.631 257.05127 0.802 257.076019 8.745 258.05896 0.349 258.102905 0.198 259.066833 2.006 260.049805 0.209 260.074646 2.331 261.08255 1.036 262.06543 0.327 262.090576 0.473 264.037262 0.204 265.063873 0.143 266.052887 0.26 266.071686 0.424 267.079498 0.247 271.042053 0.173 273.057739 0.454 274.077972 0.368 275.085846 0.704 276.074646 20.891001 276.093567 4.72 277.082489 28.753 277.101257 2.803 280.056244 0.18 281.082977 0.137 282.071899 0.21 283.098267 1.279 284.062805 0.154 284.106232 0.145 285.070129 0.375 286.077972 1.617 287.061035 0.145 287.085846 2.955 288.093475 0.341 289.076202 0.174 293.063995 0.201 298.05307 0.143 300.068726 0.285 302.096954 0.437 303.084229 0.204 303.104462 23.062 304.086273 0.212 304.0914 0.653 304.095581 0.285 304.112122 100.0 304.127991 0.637 304.132355 0.532 304.13858 0.229 432.144714 3.503 END IONS BEGIN IONS TITLE=CCMSLIB00010141866 PEPMASS=432.143 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=MCE-DRUG NAME=1227163-84-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2cccc(F)c12 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 INCHIAUX=MRXBCEQZNKUUIP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141866 SCANS=12142 107.085068 6.708 119.085121 9.334 122.039757 7.818 123.047607 7.863 157.075592 5.475 173.515182 4.951 173.520065 6.703 173.52211 8.916 182.069839 5.208 236.061752 8.064 254.071869 6.72 256.068207 58.316002 276.074768 25.377001 277.082703 35.300999 303.104492 13.295 304.112305 100.0 432.144714 60.805 END IONS BEGIN IONS TITLE=CCMSLIB00010141867 PEPMASS=432.143 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=MCE-DRUG NAME=1227163-84-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2cccc(F)c12 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 INCHIAUX=MRXBCEQZNKUUIP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141867 SCANS=12143 107.085068 6.708 119.085083 9.334 122.039757 7.818 123.047607 7.863 157.075592 5.475 173.520065 6.703 173.52211 8.916 182.069839 5.208 236.061752 8.064 254.071869 6.72 256.068207 58.316002 276.074768 25.377001 277.082703 35.300999 303.104492 13.295 304.112305 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141868 PEPMASS=432.143 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=MCE-DRUG NAME=1227163-84-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2cccc(F)c12 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 INCHIAUX=MRXBCEQZNKUUIP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141868 SCANS=12144 119.085167 14.234 173.515182 8.143 432.144714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141869 PEPMASS=432.143 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=MCE-DRUG NAME=1227163-84-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2cccc(F)c12 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 INCHIAUX=MRXBCEQZNKUUIP-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141869 SCANS=12145 123.047523 8.35 173.520065 8.711 236.061264 9.444 256.068024 39.762001 276.074615 22.753 277.08252 28.68 303.104767 9.129 304.112335 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141870 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141870 SCANS=12146 51.009586 0.108 51.011887 0.123 51.02301 0.05 53.038658 0.13 54.033878 0.53 67.041702 0.042 68.257362 0.219 68.261559 0.231 75.022942 0.122 78.033852 0.103 86.99968 0.019 88.030678 0.02 89.038597 0.055 90.046364 0.045 91.054237 0.046 93.033592 0.042 95.049179 0.096 100.007431 0.086 100.018234 0.021 101.038521 0.029 102.033836 0.061 108.037033 0.028 109.991798 0.028 110.999733 0.035 111.044144 0.043 112.007469 0.1 113.002747 0.053 113.038536 0.02 114.046379 0.073 115.041748 0.026 115.054268 0.695 116.049545 0.071 117.057312 0.07 119.049171 0.058 120.044548 0.025 124.0075 0.02 125.015259 0.046 127.041656 0.099 128.002365 0.141 128.049515 1.653 129.010193 0.484 129.044754 0.081 130.0401 0.046 132.056976 0.045 136.007507 0.62 136.999542 0.019 137.002762 1.535 138.01059 0.209 139.005844 0.344 139.018066 0.047 140.049515 0.208 141.057327 0.279 142.052567 0.045 142.065216 0.354 144.037079 0.034 145.032349 0.025 145.052216 0.032 146.04007 0.041 146.060104 0.235 147.047913 0.203 149.015305 0.162 149.706223 0.034 149.713318 0.044 149.71579 0.102 149.71846 0.061 149.721436 0.047 149.728989 0.025 150.010513 0.021 150.023178 0.034 150.027573 0.046 151.018402 1.247 151.022018 0.025 151.035324 0.028 151.041702 0.041 153.038528 0.066 153.044907 0.027 154.028778 0.025 158.040115 0.027 160.075806 0.036 161.002945 0.024 162.010651 0.341 163.00589 0.128 163.010345 0.035 163.018402 5.31 163.026474 0.044 164.013657 1.801 164.02623 0.024 164.050766 0.026 165.021561 0.055 166.005447 0.047 167.060501 0.157 168.068329 1.831 168.072571 0.024 169.009323 0.023 169.076172 1.71 170.034012 0.039 170.060287 0.036 171.048004 0.06 173.521973 0.097 173.524872 0.107 173.527496 0.08 176.026367 0.335 176.030731 0.207 177.0215 0.039 177.03418 3.046 177.038483 0.225 178.005646 0.154 178.029449 0.164 180.02124 0.083 181.016388 0.031 181.033463 0.065 182.016907 0.846 183.996216 0.137 184.996613 0.217 185.071121 0.033 185.991745 0.08 187.018509 0.517 188.026352 0.143 188.050766 0.027 189.021591 0.61 190.005508 0.167 190.046402 0.035 191.05426 0.052 192.001144 0.415 194.036835 0.02 195.008255 0.139 196.037109 0.115 197.044815 1.923 197.050995 0.038 198.01181 0.029 198.058975 0.066 200.007568 0.074 200.082657 0.082 201.089798 0.183 202.029449 0.074 203.026093 0.021 203.037231 3.69 203.041351 0.046 203.048538 0.027 203.999802 0.268 204.009155 0.208 204.027069 0.033 204.030609 0.049 204.033859 0.12 204.036072 0.128 204.045044 58.07 204.054123 0.078 204.056366 0.128 204.05957 0.037 204.062332 0.835 204.079834 0.384 204.090286 0.436 204.103012 0.163 204.115891 0.094 205.003433 0.047 205.048279 0.069 206.016968 1.244 208.016357 0.169 210.011902 1.921 211.060593 0.262 212.007568 2.418 212.031448 0.085 213.018951 0.061 213.021759 0.04 217.057541 0.045 218.065369 0.35 219.006042 0.513 223.048065 0.061 226.023392 0.433 227.093719 0.054 228.101059 0.204 229.034576 0.135 229.108505 0.122 230.018265 0.123 231.006348 0.061 232.013901 1.172 233.028 2.336 237.063766 0.143 238.01149 0.105 238.071518 3.783 246.02951 0.384 250.024292 0.138 252.025894 0.099 253.034119 1.385 256.013702 0.283 258.016907 0.436 272.034302 0.081 272.892303 0.051 272.911896 0.067 272.930725 0.098 272.950195 0.254 272.971039 0.755 272.985443 0.692 273.012756 0.034 273.016174 1.975 273.022675 0.168 273.026672 0.094 273.03363 0.065 273.040558 100.0 273.054138 0.104 273.057648 0.126 273.062897 0.064 273.096313 0.542 273.110352 0.65 273.130219 0.224 273.150421 0.149 273.168457 0.066 273.188477 0.041 274.043976 0.159 286.121033 0.052 303.146484 0.144 501.141998 0.059 535.1698 0.06 575.179138 0.852 575.18927 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141871 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141871 SCANS=12147 51.009586 0.108 51.012634 0.123 54.033871 0.53 68.257362 0.219 68.262123 0.231 128.049805 0.092 137.003204 0.069 138.010666 0.124 139.017502 0.047 142.065491 0.058 149.716217 0.056 151.018494 0.088 153.038528 0.066 162.011093 0.137 163.018448 2.93 164.013611 0.339 166.005356 0.047 168.068604 0.06 169.076233 1.194 173.521378 0.097 173.524994 0.107 173.527664 0.08 176.028976 0.043 177.034409 1.163 178.005798 0.11 180.021286 0.071 181.033463 0.065 182.016907 0.846 183.996292 0.137 184.996704 0.211 185.991455 0.07 187.018555 0.517 188.026474 0.143 189.021652 0.419 190.005432 0.167 192.001007 0.415 195.008194 0.139 196.037415 0.067 197.044846 1.923 200.082657 0.082 201.089798 0.183 203.037308 1.968 203.041351 0.046 203.999802 0.268 204.009155 0.208 204.044998 58.07 204.062317 0.835 204.079834 0.384 204.090286 0.436 204.103012 0.163 204.115891 0.094 205.003876 0.047 205.048203 0.069 206.016953 1.244 208.016418 0.169 210.011887 1.921 211.060593 0.262 212.007553 2.418 212.030319 0.085 213.018951 0.061 218.065399 0.35 219.006027 0.513 223.04834 0.055 226.023468 0.433 227.093719 0.054 228.101181 0.204 229.034271 0.135 229.108459 0.122 230.018295 0.123 231.006866 0.046 232.013916 1.172 233.028015 2.336 237.063843 0.143 238.012329 0.105 238.071533 3.783 246.02948 0.384 250.024246 0.138 252.025803 0.099 253.034134 1.385 256.013672 0.283 258.016876 0.436 272.034302 0.081 272.892303 0.051 272.911896 0.067 272.930725 0.098 272.950195 0.254 272.971039 0.755 272.985443 0.692 273.016144 1.975 273.04068 100.0 273.096313 0.542 273.110352 0.65 273.130219 0.224 273.150421 0.149 273.168457 0.066 273.188477 0.041 274.043945 0.159 286.121033 0.052 303.146484 0.144 501.141998 0.059 535.1698 0.06 575.179138 0.852 575.18927 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141872 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141872 SCANS=12148 51.009586 0.187 51.012634 0.212 54.033871 0.913 68.257515 0.128 68.262291 0.117 128.049805 0.158 137.003204 0.118 138.010666 0.214 139.017502 0.08 142.065491 0.1 151.018494 0.151 153.038528 0.114 162.011093 0.235 163.018448 5.045 164.013611 0.583 166.005356 0.082 168.068604 0.102 169.076233 2.056 173.524994 0.185 176.028976 0.075 177.034409 2.003 178.005798 0.19 180.021286 0.122 181.033463 0.112 182.016907 1.457 183.996292 0.236 184.996704 0.363 185.991455 0.12 187.018555 0.891 188.026474 0.247 189.021652 0.722 190.005432 0.288 192.001007 0.715 195.008194 0.24 196.037415 0.115 197.044846 3.312 200.082657 0.141 201.089798 0.315 203.037308 3.389 203.999802 0.462 204.009155 0.358 204.044983 100.0 204.062317 1.438 204.079834 0.662 204.090286 0.751 204.103012 0.28 204.115891 0.162 205.003876 0.081 205.048203 0.119 206.016953 2.142 208.016418 0.291 210.011887 3.307 211.060593 0.452 212.007553 4.164 212.030319 0.146 213.018951 0.104 218.065399 0.603 219.006027 0.883 223.04834 0.095 226.023468 0.745 227.093719 0.094 228.100815 0.221 229.034271 0.233 229.108444 0.21 230.018295 0.211 231.006866 0.079 232.013916 2.017 233.028015 4.023 237.063843 0.246 238.012329 0.18 238.071518 6.515 246.02948 0.66 250.024246 0.238 252.025803 0.171 253.034134 2.385 256.013672 0.487 258.016876 0.75 272.949921 0.153 272.970581 0.383 272.984467 0.227 273.040314 62.731998 273.095825 0.38 273.110016 0.525 273.129486 0.158 273.148956 0.092 274.042145 0.075 END IONS BEGIN IONS TITLE=CCMSLIB00010141873 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141873 SCANS=12149 68.257362 0.219 68.262115 0.231 173.521378 0.097 203.041351 0.046 204.045761 0.838 228.10141 0.204 229.108505 0.062 233.027756 0.042 238.072174 0.087 253.034225 0.105 272.034424 0.081 272.892303 0.051 272.911896 0.067 272.930878 0.098 272.950348 0.254 272.971436 0.755 272.98587 0.692 273.016144 1.975 273.040955 100.0 273.096832 0.358 273.110779 0.632 273.130554 0.224 273.151123 0.149 273.168488 0.061 274.044373 0.159 286.121033 0.052 303.146454 0.144 501.141998 0.059 535.168701 0.06 575.18927 0.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141874 PEPMASS=575.178 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=MCE-DRUG NAME=TELOTRISTAT ETHYL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 INCHIAUX=MDSQOJYHHZBZKA-GBXCKJPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141874 SCANS=12150 68.257301 0.214 68.262085 0.249 149.716217 0.067 173.527664 0.096 204.046585 0.141 253.034073 0.102 272.034088 0.064 272.930573 0.097 272.950104 0.221 272.970703 0.658 272.984985 0.485 273.040527 100.0 273.096161 0.647 273.110077 0.776 273.130188 0.25 273.150208 0.148 273.168427 0.079 273.188477 0.049 274.044037 0.096 303.146545 0.127 535.171326 0.051 575.179138 1.017 END IONS BEGIN IONS TITLE=CCMSLIB00010141875 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141875 SCANS=12151 42.033909 0.155 50.015144 0.576 51.022953 23.389999 53.038589 1.777 65.038582 0.274 77.038528 16.955 77.04113 0.204 78.04631 0.238 79.054161 17.737 79.056923 0.169 95.049088 23.403999 95.052628 0.202 102.046371 0.19 103.054184 11.918 104.062019 0.14 105.044647 3.879 105.053123 0.548 105.060272 0.482 105.063553 0.115 105.065636 0.32 105.069763 100.0 105.073097 1.135 105.077644 1.795 105.082222 1.751 105.086128 0.875 105.090828 0.376 129.057312 0.164 130.065201 0.648 141.069946 0.095 149.702759 0.187 149.71051 0.234 149.713989 0.501 149.716446 0.777 149.726105 0.245 149.733337 0.122 152.062027 0.707 165.070053 1.03 166.077713 0.128 173.517868 0.34 173.521591 0.236 173.524109 0.49 173.526428 0.35 173.530045 0.409 176.062042 0.176 178.077942 1.382 188.061996 0.144 189.070007 2.759 190.077835 2.243 191.085709 5.209 192.093292 0.391 193.101334 0.88 202.077957 1.277 203.085541 0.486 204.080994 0.343 205.088303 0.244 215.085785 0.427 216.093597 0.23 217.088806 0.667 217.101486 2.336 218.096832 0.189 219.104843 0.304 220.112427 0.506 221.096924 0.451 226.078018 0.343 227.085876 0.431 228.081024 0.433 228.093491 0.342 229.089233 0.332 229.10173 0.164 230.096848 1.066 234.128403 1.056 237.091461 0.813 240.08107 0.126 241.088959 0.204 242.096603 0.444 243.104706 0.615 244.112396 4.012 245.107803 0.322 245.119904 0.587 246.091873 0.153 246.116608 0.968 246.127945 0.918 247.123367 0.69 248.131058 0.369 261.139008 0.808 262.12265 0.343 263.1073 0.923 265.086151 9.274 266.117584 0.149 272.107239 1.389 280.134064 0.379 289.134918 0.232 290.117889 8.608 292.121368 1.496 307.144287 6.176 308.128357 0.496 318.112549 3.315 335.138947 8.59 379.129028 3.253 483.191589 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010141876 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141876 SCANS=12152 51.02298 0.678 77.038475 0.765 79.054131 6.139 95.049065 3.198 103.054207 4.634 105.044441 0.671 105.053123 0.548 105.060272 0.482 105.069702 100.0 105.077713 1.795 105.082222 1.751 105.086128 0.875 105.090828 0.376 130.065414 0.244 165.070099 0.451 173.517868 0.34 173.522919 0.433 173.530045 0.409 178.078003 1.382 189.070084 0.337 190.077866 0.765 191.08577 5.209 192.093109 0.391 193.101334 0.88 202.078079 1.277 203.085388 0.486 205.087769 0.244 217.101501 2.336 219.105408 0.304 220.112427 0.506 221.097122 0.451 227.085922 0.431 229.089401 0.332 230.097397 0.369 234.128464 1.056 237.091431 0.813 243.105133 0.291 244.112442 4.012 245.119293 0.587 246.117462 0.968 247.123367 0.69 248.131058 0.369 261.139069 0.808 262.12265 0.343 263.107483 0.923 265.086182 9.274 272.107239 1.389 280.134064 0.379 289.136261 0.228 290.117889 5.933 292.12146 1.496 307.144257 6.176 308.128357 0.496 318.112518 3.315 335.138885 8.59 379.129028 3.253 483.191589 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010141878 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141878 SCANS=12154 51.02298 0.906 77.038475 1.023 79.054131 8.205 95.049049 4.275 103.054192 6.194 105.044441 0.897 105.069824 100.0 105.082764 1.049 105.086304 0.871 130.065414 0.326 165.070099 0.603 173.517868 0.455 178.078003 1.847 189.070084 0.45 190.077866 1.022 191.08577 6.962 192.093109 0.522 193.101288 1.176 202.078079 1.706 203.085388 0.649 205.087769 0.327 217.101501 3.122 219.105408 0.406 220.112427 0.677 221.097122 0.603 227.085922 0.577 229.089401 0.443 230.097397 0.494 234.128464 1.412 237.091431 1.087 243.105133 0.388 244.112549 5.363 245.119293 0.785 246.117462 1.294 247.123367 0.923 248.131058 0.493 261.139221 0.74 262.12265 0.458 263.107483 1.234 265.086304 12.395 272.107544 0.917 280.134064 0.507 290.118103 5.965 292.121704 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141879 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141879 SCANS=12155 79.054237 0.981 95.049187 0.463 103.054306 0.752 105.053123 0.548 105.069893 100.0 105.086319 0.772 105.091034 0.311 173.53093 0.323 193.101456 0.353 217.101501 0.485 244.112442 1.852 261.138977 0.808 265.086151 5.015 272.107208 1.389 289.136261 0.228 290.117859 5.933 292.120514 0.387 307.144379 6.176 308.128296 0.496 318.11261 3.315 335.138947 3.822 379.128571 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010141880 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141880 SCANS=12156 79.053734 0.377 105.060272 0.539 105.069382 100.0 105.077713 2.01 105.081978 1.96 105.085831 0.979 105.090652 0.421 173.522919 0.485 173.529343 0.379 244.111679 0.612 265.085785 2.51 272.106995 0.636 290.117432 1.761 307.144043 3.41 308.128479 0.332 318.112335 1.625 335.138855 9.615 379.12912 3.642 483.191589 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010141881 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141881 SCANS=12157 51.02298 0.906 77.038475 1.023 79.054131 8.205 95.049049 4.275 103.054192 6.194 105.044441 0.897 105.069824 100.0 105.082764 1.049 105.086304 0.871 130.065414 0.326 165.070099 0.603 173.517776 0.412 178.078003 1.847 189.070084 0.45 190.077866 1.022 191.08577 6.962 192.093109 0.522 193.101288 1.176 202.078079 1.706 203.085388 0.649 205.087769 0.327 217.101501 3.122 219.105408 0.406 220.112427 0.677 221.097122 0.603 227.085922 0.577 229.089401 0.443 230.097397 0.494 234.128464 1.412 237.091431 1.087 243.105133 0.388 244.112549 5.363 245.119293 0.785 246.117462 1.294 247.123367 0.923 248.131058 0.493 261.139221 0.74 262.12265 0.458 263.107483 1.234 265.086304 12.395 272.107544 0.917 280.134064 0.507 290.118103 5.965 292.121704 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141882 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141882 SCANS=12158 79.053734 0.377 105.060272 0.539 105.069374 100.0 105.077713 2.01 105.081978 1.96 105.085831 0.979 105.090652 0.421 173.522919 0.485 244.111679 0.612 265.085785 2.51 272.106995 0.636 290.117432 1.761 307.144043 3.41 308.128479 0.332 318.112335 1.625 335.138855 9.615 379.12912 3.642 483.191589 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010141887 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141887 SCANS=12163 55.054306 2.9 56.964973 1.641 61.688889 1.993 61.692905 2.168 67.054253 2.91 69.069923 6.976 79.054306 6.647 81.069916 10.941 91.054428 2.262 93.069801 3.063 95.049156 2.06 95.08548 1.741 105.069756 1.982 109.101471 1.719 122.04007 1.694 123.048195 2.436 124.055763 7.143 127.03537 2.226 138.071472 1.631 141.978012 1.64 149.71199 1.658 149.715866 7.241 150.035278 3.395 152.050781 80.045998 168.045868 2.081 173.521667 3.161 173.524628 3.553 173.528625 2.514 177.04631 2.904 180.045624 2.098 184.05545 1.833 187.035324 1.98 195.056808 12.636 226.103912 2.237 233.076019 2.154 234.07222 1.921 235.080002 5.533 236.087814 4.041 240.08194 1.738 247.091049 4.271 248.087631 7.693 249.095398 1.605 250.065796 1.596 252.082001 1.693 253.089386 8.085 254.096893 33.056 257.076996 2.073 258.072876 1.892 259.079834 8.273 260.087494 5.515 261.095612 1.433 264.082397 6.47 268.111786 2.961 272.087524 16.421 273.095642 20.523001 274.103302 36.105999 275.110748 5.597 276.082001 1.551 277.077911 2.605 281.120789 1.775 282.127594 2.242 283.089813 1.459 286.103088 3.68 287.110718 3.649 288.082581 2.614 288.119293 5.4 289.088257 1.89 290.097443 1.604 296.095154 1.432 296.143677 1.621 297.103088 2.037 301.126587 5.702 302.096893 2.239 302.134857 4.445 305.072815 1.499 316.103424 5.456 316.151062 3.576 317.10965 1.777 330.128113 2.131 344.144043 2.859 427.114258 3.726 450.140991 2.523 454.134064 1.794 466.136414 3.102 467.143677 15.159 468.150421 4.496 470.128418 1.88 480.150635 2.066 481.1604 2.207 482.126343 1.461 495.174652 7.472 500.14093 4.577 513.148071 2.468 514.155945 6.064 538.192871 2.418 555.220337 100.0 556.203979 4.742 573.231262 5.593 END IONS BEGIN IONS TITLE=CCMSLIB00010141888 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141888 SCANS=12164 55.054306 2.9 56.964973 1.641 61.688889 1.993 61.692905 2.168 67.054253 2.91 69.069923 6.976 79.054306 6.647 81.069916 10.941 91.054428 2.262 93.069801 3.063 95.049156 2.06 95.08548 1.741 105.069756 1.982 109.101471 1.719 122.04007 1.694 123.048195 2.436 124.055763 7.143 127.03537 2.226 138.071472 1.631 141.978012 1.64 149.711792 1.658 150.035278 3.395 152.050781 80.045998 168.045868 2.081 173.521118 3.161 173.524612 3.553 173.529053 2.514 177.04631 2.904 180.045624 2.098 184.05545 1.833 187.035324 1.98 195.056808 12.636 226.103912 2.237 233.076019 2.154 234.07222 1.921 235.080002 5.533 236.087814 4.041 240.08194 1.738 247.091049 4.271 248.087631 7.693 249.095398 1.605 250.065796 1.596 252.082001 1.693 253.089386 8.085 254.096893 33.056 257.076996 2.073 258.072876 1.892 259.079834 8.273 260.087494 5.515 261.095612 1.433 264.082397 6.47 268.111786 2.961 272.087524 16.421 273.095642 20.523001 274.103302 36.105999 275.110748 5.597 276.082001 1.551 277.077911 2.605 281.120789 1.775 282.127594 2.242 283.089813 1.459 286.103088 3.68 287.110718 3.649 288.082581 2.614 288.119293 5.4 289.088257 1.89 290.097443 1.604 296.095154 1.432 296.143677 1.621 297.103088 2.037 301.126587 5.702 302.096893 2.239 302.134857 4.445 305.072815 1.499 316.103424 5.456 316.151062 3.576 317.10965 1.777 330.128113 2.131 344.144043 2.859 427.114258 3.726 450.140991 2.523 454.134064 1.794 466.136414 3.102 467.143677 15.159 468.150421 4.496 470.128418 1.88 480.150635 2.066 481.1604 2.207 482.126343 1.461 495.174652 7.472 500.14093 4.577 513.148071 2.468 514.155945 6.064 538.192871 2.418 555.220337 100.0 556.203979 4.742 573.231262 5.593 END IONS BEGIN IONS TITLE=CCMSLIB00010141889 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141889 SCANS=12165 55.054306 3.622 56.964973 2.05 67.054253 3.636 69.069923 8.715 79.054306 8.304 81.069916 13.668 91.054428 2.826 93.069801 3.827 95.049156 2.574 95.08548 2.175 105.070015 2.476 109.101471 2.148 122.04007 2.117 123.048195 3.044 124.055763 8.923 127.03537 2.781 138.071472 2.037 141.978012 2.048 149.711792 2.072 150.035278 4.242 152.050781 100.0 168.045868 2.599 173.525177 4.056 177.04631 3.628 180.045624 2.621 184.05545 2.29 195.056808 15.786 226.103912 2.794 233.076019 2.691 234.07222 2.4 235.080002 6.913 236.087814 5.049 240.08194 2.171 247.091049 5.336 248.087631 9.611 249.095398 2.005 250.065796 1.994 252.082001 2.115 253.089386 10.1 254.096893 41.297001 257.076996 2.59 258.072876 2.364 259.079834 10.336 260.087494 6.889 261.095612 1.79 264.082397 8.082 268.111786 3.699 272.087524 20.514999 273.095642 25.639 274.103302 45.105999 275.110748 6.993 276.082001 1.938 277.077911 3.254 281.120789 2.218 282.127594 2.801 283.089813 1.822 286.103088 4.598 287.110718 4.559 288.082581 3.265 288.119293 6.746 289.088257 2.361 290.097443 2.004 296.095154 1.789 296.143677 2.025 297.103088 2.545 301.126587 7.123 302.096893 2.797 302.134857 5.554 305.072815 1.873 316.103424 6.816 316.151062 4.467 317.10965 2.221 330.128113 2.662 344.144043 3.572 427.114258 4.655 450.140991 3.151 454.134064 2.241 466.136414 3.875 467.143677 18.938 468.150421 5.616 470.128418 2.348 480.150635 2.581 481.1604 2.757 482.126343 1.826 495.174652 9.335 500.14093 5.718 513.148071 3.083 514.155945 7.575 538.192871 3.021 556.203064 5.322 END IONS BEGIN IONS TITLE=CCMSLIB00010141890 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141890 SCANS=12166 61.688889 1.993 61.692905 2.168 105.069656 1.655 173.524094 3.553 187.035477 1.647 555.220459 100.0 573.231262 5.593 END IONS BEGIN IONS TITLE=CCMSLIB00010141891 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141891 SCANS=12167 105.069565 2.455 173.521118 4.026 173.529053 3.202 187.035187 2.522 555.220215 100.0 556.204773 6.039 END IONS BEGIN IONS TITLE=CCMSLIB00010141892 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141892 SCANS=12168 55.054306 3.622 56.964973 2.05 67.054253 3.636 69.069923 8.715 79.054306 8.304 81.069916 13.668 91.054428 2.826 93.069801 3.827 95.049156 2.574 95.08548 2.175 105.070015 2.476 109.101471 2.148 122.04007 2.117 123.048195 3.044 124.055763 8.923 127.03537 2.781 138.071472 2.037 141.978012 2.048 150.035278 4.242 152.050781 100.0 168.045868 2.599 173.525177 4.056 177.04631 3.628 180.045624 2.621 184.05545 2.29 195.056808 15.786 226.103912 2.794 233.076019 2.691 234.07222 2.4 235.080002 6.913 236.087814 5.049 240.08194 2.171 247.091049 5.336 248.087631 9.611 249.095398 2.005 250.065796 1.994 252.082001 2.115 253.089386 10.1 254.096893 41.297001 257.076996 2.59 258.072876 2.364 259.079834 10.336 260.087494 6.889 261.095612 1.79 264.082397 8.082 268.111786 3.699 272.087524 20.514999 273.095642 25.639 274.103302 45.105999 275.110748 6.993 276.082001 1.938 277.077911 3.254 281.120789 2.218 282.127594 2.801 283.089813 1.822 286.103088 4.598 287.110718 4.559 288.082581 3.265 288.119293 6.746 289.088257 2.361 290.097443 2.004 296.095154 1.789 296.143677 2.025 297.103088 2.545 301.126587 7.123 302.096893 2.797 302.134857 5.554 305.072815 1.873 316.103424 6.816 316.151062 4.467 317.10965 2.221 330.128113 2.662 344.144043 3.572 427.114258 4.655 450.140991 3.151 454.134064 2.241 466.136414 3.875 467.143677 18.938 468.150421 5.616 470.128418 2.348 480.150635 2.581 481.1604 2.757 482.126343 1.826 495.174652 9.335 500.14093 5.718 513.148071 3.083 514.155945 7.575 538.192871 3.021 556.203064 5.322 END IONS BEGIN IONS TITLE=CCMSLIB00010141893 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141893 SCANS=12169 61.688889 1.993 61.692905 2.168 105.069656 1.655 173.524857 2.86 187.035477 1.647 555.220459 100.0 573.231262 5.593 END IONS BEGIN IONS TITLE=CCMSLIB00010141894 PEPMASS=573.231 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=MCE-DRUG NAME=BMS-986142 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(F)cc(C(N)=O)c3c2c2c(C[C@@H](C(C)(C)O)CC2)[nH]3)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 INCHIAUX=ZRYMMWAJAFUANM-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141894 SCANS=12170 105.069565 2.455 173.529053 3.202 187.035187 2.522 555.220215 100.0 556.204773 6.039 END IONS BEGIN IONS TITLE=CCMSLIB00010141895 PEPMASS=278.14 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=MCE-DRUG NAME=dapi [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1 INCHI=InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) INCHIAUX=FWBHETKCLVMNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141895 SCANS=12171 43.029125 6.486 63.022892 0.304 65.038589 0.203 65.278557 0.212 87.022903 0.321 89.038544 0.532 90.046349 0.664 91.054207 0.774 114.033829 0.523 115.041672 0.501 115.054207 0.701 116.049454 0.468 117.057327 0.975 132.044342 0.311 137.038544 0.215 139.054199 0.502 140.049438 0.934 142.052597 0.34 149.711777 0.373 149.713943 0.825 149.716599 0.938 149.719986 0.288 149.721985 0.28 152.062088 1.007 159.055344 0.192 161.03862 0.885 162.033661 0.253 162.046417 0.551 163.054245 3.086 164.049515 1.083 164.062057 1.337 165.069946 8.295 166.077835 0.252 167.085617 1.783 173.518936 0.417 173.52182 0.211 173.524139 0.475 173.526627 0.31 176.062271 0.282 177.057404 0.972 180.081024 0.343 183.080582 0.232 187.041718 0.371 188.049561 6.595 189.044724 0.38 189.057404 1.744 190.065201 39.333 190.075211 0.267 191.060303 0.218 191.072998 8.379 192.080826 6.577 193.088745 1.807 194.096573 10.476 207.068054 0.274 208.075867 1.225 214.053009 0.206 215.060577 2.874 216.068405 14.547 217.076233 8.114 218.084106 3.712 219.091965 10.431 233.094894 0.329 234.102768 10.154 235.086685 1.115 236.118439 17.094999 238.097626 0.4 242.071518 0.303 243.079315 2.92 244.087082 20.539 252.113251 3.166 260.105682 1.867 261.09726 0.644 261.100311 0.464 261.113556 100.0 261.126251 0.558 261.129791 0.681 262.097198 0.285 278.14032 65.463997 278.21106 0.45 END IONS BEGIN IONS TITLE=CCMSLIB00010141896 PEPMASS=278.14 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=MCE-DRUG NAME=dapi [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1 INCHI=InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) INCHIAUX=FWBHETKCLVMNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141896 SCANS=12172 43.029102 9.907 165.070068 2.027 167.085587 1.784 173.518936 0.637 190.065384 9.286 191.072937 2.425 192.080917 5.86 194.096649 5.994 216.068756 2.862 217.076645 8.028 218.084412 2.201 219.092163 14.848 234.103058 7.363 236.118683 12.728 243.079971 0.942 244.087585 12.858 252.113617 2.367 260.105591 1.402 261.113922 73.807999 278.14032 100.0 278.21106 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010141897 PEPMASS=278.14 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=MCE-DRUG NAME=dapi [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1 INCHI=InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) INCHIAUX=FWBHETKCLVMNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141897 SCANS=12173 43.029148 32.098999 165.070068 6.566 167.085587 5.78 173.518936 2.062 190.065384 30.084999 191.072937 7.858 192.080978 18.986 194.096725 19.42 216.068756 9.273 217.076538 26.009001 218.084412 7.133 219.092209 48.105 234.103058 23.855 236.118698 5.395 243.079971 3.053 244.087494 41.659 252.113617 7.668 260.105591 4.543 261.113922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141898 PEPMASS=278.14 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=MCE-DRUG NAME=dapi [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1 INCHI=InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) INCHIAUX=FWBHETKCLVMNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141898 SCANS=12174 236.118607 1.73 261.113831 6.083 278.140259 100.0 278.21106 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010141899 PEPMASS=278.14 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=MCE-DRUG NAME=dapi [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1 INCHI=InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20) INCHIAUX=FWBHETKCLVMNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141899 SCANS=12175 43.028976 4.663 192.080566 1.287 194.096573 7.33 217.077271 1.729 219.092087 14.113 234.103043 4.829 236.118683 17.245001 244.087875 5.249 261.113922 100.0 278.140808 14.792 END IONS BEGIN IONS TITLE=CCMSLIB00010141900 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141900 SCANS=12176 42.033882 3.401 44.049572 0.091 46.995022 0.119 48.262569 0.142 56.049511 0.323 58.065105 2.363 58.93259 0.087 62.015106 0.141 62.018456 0.321 63.0229 0.829 65.038597 0.608 67.765625 0.224 74.015068 0.242 75.022896 0.197 76.030708 0.105 77.038605 0.103 79.054237 1.0 80.049477 0.191 82.065132 0.355 84.080574 11.761 85.075897 0.724 86.01506 0.467 87.022873 1.141 88.018158 0.221 88.030685 0.336 89.038528 0.38 91.054245 0.441 92.02565 0.125 92.062065 0.135 93.05722 0.107 93.901443 0.536 95.049126 0.623 98.015053 0.527 99.022865 0.178 104.049469 2.09 105.044685 0.111 106.065109 0.704 107.049217 0.27 110.01506 0.213 111.022888 0.565 111.044037 0.133 112.018204 0.154 112.030685 0.119 113.038513 0.363 114.033775 0.541 114.046326 0.569 115.054138 0.106 117.057281 0.283 118.065086 2.729 119.072922 1.102 120.044373 0.127 122.014992 0.109 123.023033 0.105 125.015312 0.105 125.986725 0.259 126.046532 0.09 128.061905 0.115 132.0569 0.228 134.060013 0.222 137.038559 2.429 138.033844 0.59 138.046371 3.965 138.925858 0.195 139.041611 0.285 139.054184 0.725 140.049438 0.435 143.036514 0.127 149.015259 0.234 149.707535 0.216 149.708939 0.11 149.712509 0.161 149.715576 0.521 149.718613 0.293 149.720688 0.096 149.722717 0.19 149.728027 0.136 149.731659 0.097 150.046448 0.553 151.054199 0.165 152.062027 1.014 153.06987 0.155 154.00531 0.228 155.048996 0.192 156.056931 0.598 157.052139 0.401 161.038559 0.207 162.046387 0.211 163.041702 0.1 163.054245 0.944 164.026489 0.194 164.049484 13.537 164.062073 0.273 165.057358 1.387 166.041382 0.212 166.065155 0.427 167.072968 0.581 168.057266 0.121 169.064835 0.686 170.06012 0.157 171.915405 0.229 173.015366 1.053 173.523849 0.329 173.526871 0.287 173.53215 0.197 174.01062 0.595 174.902527 0.107 175.041687 0.109 177.057373 0.599 178.065186 0.577 179.04921 0.103 179.060501 0.301 179.07309 0.235 180.056961 0.146 180.068329 0.572 180.080872 1.727 181.064743 0.12 181.07637 0.184 181.088882 0.45 182.083786 0.1 183.067963 0.409 188.049484 0.582 189.057327 0.294 189.925949 0.72 190.06517 2.327 191.060349 0.163 191.072922 0.836 192.04451 0.457 192.06813 0.56 192.080719 0.217 193.041824 0.316 193.046768 0.116 193.052277 51.960999 193.060226 0.242 193.06282 0.349 193.076019 0.434 193.088531 0.21 194.060104 0.235 195.092194 0.114 196.075668 0.113 197.070969 0.151 199.031006 0.123 200.026245 7.937 201.034042 0.475 202.018127 0.089 205.076126 0.18 206.084122 1.014 207.068039 0.139 207.091934 2.218 208.075943 0.331 208.09967 2.047 209.083572 0.51 210.05513 1.715 214.042038 0.182 215.037277 0.389 216.021286 0.307 216.045197 0.11 216.057343 0.103 218.036957 0.397 218.083908 0.223 219.068008 0.26 220.050751 0.873 220.075226 0.191 221.071228 0.258 227.013428 0.126 227.037292 0.106 228.021317 7.127 228.045334 0.15 229.029266 0.405 230.037064 0.527 233.107391 0.127 234.078842 0.141 235.086838 3.89 236.094513 0.491 241.052902 0.345 242.060638 0.636 243.068497 0.44 244.052612 0.961 245.047714 0.491 246.031754 1.059 249.929672 0.303 253.052841 0.462 254.02417 0.279 254.036301 0.326 256.039368 0.153 261.102081 0.205 269.047852 0.289 270.055573 0.121 270.994568 0.327 271.041138 0.216 271.046143 0.595 271.063446 100.0 271.076874 0.547 271.080566 0.651 271.085663 0.238 271.090149 0.168 282.055847 0.321 297.079102 4.538 328.121155 29.688 END IONS BEGIN IONS TITLE=CCMSLIB00010141901 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141901 SCANS=12177 42.033882 6.711 56.049511 0.637 58.065105 4.661 82.065132 0.7 84.080574 23.205 85.075897 1.428 104.049469 1.049 106.065125 0.785 118.064972 1.885 119.072929 1.718 164.026886 0.383 164.049545 1.586 167.072723 0.495 171.915466 0.452 173.522247 0.566 173.52507 0.529 173.527618 0.566 173.53215 0.389 181.089478 0.407 189.925995 0.616 193.052414 24.434999 200.026306 3.445 206.084869 0.46 207.092133 1.335 208.099731 1.827 209.08345 0.691 210.055222 1.15 220.050888 0.79 220.075027 0.376 228.021439 13.514 229.03009 0.381 230.03717 1.04 235.086929 3.209 236.09436 0.743 242.060654 0.412 243.068604 0.869 244.052856 0.878 246.03186 1.992 249.929672 0.598 254.035202 0.638 261.10199 0.404 270.994568 0.645 271.063629 100.0 282.055969 0.633 297.079346 5.577 328.121155 58.575001 END IONS BEGIN IONS TITLE=CCMSLIB00010141902 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141902 SCANS=12178 42.033894 13.394 56.049511 1.272 58.065128 9.303 82.065132 1.398 84.080719 22.900999 85.076019 1.71 104.049469 2.094 106.065125 1.566 118.064972 3.761 119.072929 3.429 164.026886 0.764 164.049545 3.166 167.072723 0.987 173.52272 0.904 173.527618 1.129 181.089478 0.812 193.052414 48.766998 200.026306 6.876 206.084869 0.917 207.092133 2.665 208.099731 3.646 209.08345 1.38 210.055222 2.296 220.050888 1.577 220.075027 0.751 228.021439 26.971001 229.03009 0.76 230.03717 2.076 235.086929 6.405 236.09436 1.483 242.060654 0.823 243.068604 1.734 244.052856 1.751 246.03186 3.976 254.035202 1.273 261.10199 0.806 271.06369 100.0 282.055969 1.264 297.079285 8.835 END IONS BEGIN IONS TITLE=CCMSLIB00010141903 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141903 SCANS=12179 42.033802 0.884 58.06493 0.583 84.080475 23.205 85.07576 1.428 171.915466 0.452 173.521881 0.566 173.53215 0.389 189.925995 0.616 270.994568 0.645 271.06366 100.0 297.079559 5.577 328.121552 17.549 END IONS BEGIN IONS TITLE=CCMSLIB00010141904 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141904 SCANS=12180 84.080627 15.979 85.076019 1.165 173.52507 0.903 249.929672 1.021 271.063416 76.419998 297.078796 2.97 328.121033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141905 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141905 SCANS=12181 42.033932 13.394 56.049511 1.272 58.065182 9.303 82.065132 1.398 84.080772 22.900999 85.076019 1.71 104.049469 2.094 106.065125 1.566 118.065063 3.761 119.072968 3.429 164.026886 0.764 164.049545 3.166 167.072723 0.987 173.527618 1.129 181.089478 0.812 193.052444 48.766998 200.026321 6.876 206.084869 0.917 207.092133 2.665 208.099854 3.646 209.08345 1.38 210.055222 2.296 220.050888 1.577 220.075027 0.751 228.021393 26.971001 229.03009 0.76 230.03717 2.076 235.08699 6.405 236.09436 1.483 242.060654 0.823 243.068604 1.734 244.052856 1.751 246.031876 3.976 254.035202 1.273 261.10199 0.806 271.063629 100.0 282.055969 1.264 297.079254 8.835 END IONS BEGIN IONS TITLE=CCMSLIB00010141906 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141906 SCANS=12182 42.033802 0.884 58.06493 0.583 84.080505 23.205 85.07576 1.428 171.915466 0.452 173.53215 0.389 189.926056 0.616 270.994568 0.645 271.06369 100.0 297.079651 5.577 328.121552 17.549 END IONS BEGIN IONS TITLE=CCMSLIB00010141907 PEPMASS=328.121 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=MCE-DRUG NAME=loxapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141907 SCANS=12183 84.080673 15.979 85.076019 1.165 173.52507 0.903 249.929672 1.021 271.063446 76.419998 297.078796 2.97 328.121033 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141908 PEPMASS=402.194 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=MCE-DRUG NAME=artemisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 INCHIAUX=FDMUNKXWYMSZIR-NQWKWHCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141908 SCANS=12184 41.038643 3.016 42.033894 2.533 43.017826 12.202 43.054317 1.059 44.049488 0.63 50.015167 0.442 51.022961 6.321 53.038593 3.362 54.033852 3.606 54.046444 0.509 55.017773 4.727 55.05418 9.399 56.049438 21.531 57.03339 1.216 57.057316 2.411 57.069653 0.876 58.041317 1.17 59.990265 0.801 63.022926 0.973 65.038536 2.845 67.041618 1.264 67.054047 10.493 68.049393 11.249 69.033325 3.566 69.057091 1.758 69.069641 4.353 70.065025 5.123 71.04895 5.88 74.015121 0.403 77.005577 0.489 77.038536 6.942 78.046379 0.794 78.984795 5.887 79.054115 12.657 80.049423 2.333 81.05722 1.033 81.069702 13.75 82.064972 4.781 83.049011 2.394 83.072746 1.689 84.080727 1.397 85.064705 1.161 89.038536 1.151 91.054153 25.969 93.057289 0.644 93.069763 26.341999 94.065041 8.832 94.077507 2.135 95.049057 17.725 95.072922 2.222 95.085335 12.197 96.080643 18.645 97.064667 2.493 98.059998 0.544 99.0439 3.361 102.046371 0.85 103.054146 3.253 105.044685 2.68 105.069786 26.504999 107.016068 1.658 107.049034 1.631 107.072884 0.856 107.085411 18.087 108.080658 3.52 109.064598 5.248 109.088455 5.025 109.10099 3.975 110.07235 1.701 110.096306 7.606 111.043922 1.323 111.080223 3.954 111.104218 1.326 115.054192 16.92 116.062019 1.353 117.069763 7.182 119.060425 0.457 119.085419 10.58 120.080627 0.883 120.093346 0.52 121.064667 5.194 121.101051 12.963 122.09623 6.269 122.10891 2.661 123.043686 1.226 123.080246 6.333 123.116585 1.494 124.111771 2.249 125.059624 1.055 125.095894 1.357 127.054176 0.565 128.061996 5.856 129.069809 10.581 130.077621 13.998 131.085464 4.178 133.064682 0.935 133.10112 4.996 134.026733 1.116 134.095871 1.361 135.080292 13.703 135.116791 12.061 136.042633 51.875 136.045166 0.751 136.112106 2.964 137.095963 6.23 141.06987 2.109 143.085464 2.66 144.093353 0.432 145.064804 0.978 145.087952 0.922 145.09433 0.447 145.101105 64.915001 146.026901 0.815 147.080368 2.417 147.116653 2.83 148.042603 7.82 148.088226 0.606 149.096008 12.593 149.714874 1.303 149.717834 1.098 150.046356 0.772 150.127701 3.274 151.075333 1.635 151.11171 4.768 152.061996 2.024 152.119812 0.908 153.069733 0.684 153.091034 0.963 155.060242 0.59 155.085419 0.573 157.064789 0.783 157.101028 1.512 158.072723 2.352 159.116684 1.674 160.042511 0.571 161.050476 4.614 161.096207 3.351 161.132431 3.428 162.058411 0.438 162.103989 1.813 163.103745 0.472 163.111725 100.0 163.119858 0.791 163.123764 1.376 164.037384 1.621 164.143555 0.582 165.070007 1.054 165.090897 1.917 165.127319 8.895 165.151337 1.191 171.116516 1.568 173.096191 11.241 173.132614 0.897 173.520416 1.165 173.525085 1.413 174.041397 0.869 174.058411 38.745998 175.066269 15.991 175.111938 1.95 175.148285 3.274 176.074051 16.292999 177.12822 1.07 178.122803 1.122 178.135269 4.298 178.158829 1.041 179.106705 2.588 179.143204 15.805 180.11441 3.253 180.151199 1.273 181.122482 7.439 185.13237 2.011 187.111923 1.373 188.073944 3.771 189.127487 2.63 191.106689 5.776 193.14566 1.274 200.074127 3.776 201.081863 2.631 202.089355 0.924 203.143204 4.523 205.122513 1.742 207.138336 2.539 209.117676 1.309 213.127686 0.925 214.089935 1.794 221.153915 8.624 221.177475 1.027 223.133011 2.909 223.169678 1.1 231.13855 1.622 249.14859 1.336 257.108276 2.158 270.116241 11.06 270.150818 1.141 284.13205 4.84 285.139893 14.15 285.174927 1.059 298.147156 3.081 313.171204 10.538 356.188873 1.436 358.167999 4.857 402.195343 8.824 END IONS BEGIN IONS TITLE=CCMSLIB00010141909 PEPMASS=402.194 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=MCE-DRUG NAME=artemisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 INCHIAUX=FDMUNKXWYMSZIR-NQWKWHCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141909 SCANS=12185 43.017769 15.001 53.038513 1.366 55.017639 4.058 55.054062 11.094 56.049259 9.527 57.03334 1.495 57.069653 1.077 58.041317 1.438 65.038208 1.049 67.053955 12.9 68.04921 4.727 69.033234 4.384 69.057053 2.161 69.069595 5.352 70.064865 3.468 71.048912 7.229 79.053932 14.654 81.069641 16.903999 82.064796 3.488 83.048958 2.943 83.072601 1.88 85.064705 1.427 91.05394 14.841 93.069633 32.384998 94.06488 5.807 94.077507 2.625 95.048889 15.649 95.085312 14.995 96.080482 16.926001 97.064667 3.066 99.0439 4.132 103.053886 1.303 105.069633 29.962999 107.016014 1.132 107.048958 2.006 107.072884 1.052 107.085304 22.237 108.080513 3.423 109.064491 6.452 109.088333 4.864 109.10099 4.887 110.07235 2.092 110.096237 9.351 111.043922 1.626 111.080223 4.861 111.104156 1.63 115.054207 1.508 117.069687 8.83 119.085381 13.008 120.080627 1.086 121.064606 6.386 121.101021 15.937 122.09623 7.707 122.10891 3.272 123.043686 1.507 123.080246 7.785 123.116585 1.837 124.111771 2.765 125.059624 1.297 125.095894 1.669 128.061676 1.588 129.069641 1.813 130.077393 5.783 131.085464 5.137 133.064667 1.149 133.101135 6.142 134.026733 1.372 134.095871 1.673 135.080231 16.846001 135.11673 10.674 136.042557 27.443001 136.112152 1.265 137.095963 7.66 143.085419 3.271 145.087952 1.134 145.101028 31.035 147.080338 2.971 147.116638 3.479 148.042603 9.614 149.096008 15.481 150.127701 4.025 151.075333 2.01 151.11171 5.861 152.119812 1.117 153.091034 1.184 157.101028 1.858 158.072937 1.296 159.116684 2.058 161.050476 5.672 161.096207 4.12 161.132431 4.214 162.104019 2.171 163.111679 100.0 163.123764 1.692 164.037384 1.993 165.090897 2.356 165.127319 10.935 165.151337 1.464 171.116516 1.928 173.096222 7.047 173.520035 1.432 174.041397 1.069 174.058456 21.659 175.066269 19.659 175.11232 1.426 175.148346 2.477 176.074066 10.36 177.12822 1.315 178.122803 1.38 178.135269 5.284 178.158829 1.28 179.106705 3.181 179.143204 19.431 180.11441 3.999 180.151199 1.565 181.122482 9.146 185.13237 2.472 187.111923 1.687 188.073944 4.637 189.127487 3.233 191.106689 7.101 193.14566 1.566 200.074127 4.643 201.081863 3.235 202.089355 1.137 203.143204 5.561 205.122513 2.142 207.138336 3.121 209.117676 1.609 213.127686 1.137 214.089935 2.206 221.153915 10.602 221.177475 1.262 223.133011 3.577 223.169678 1.352 231.13855 1.994 249.14859 1.643 257.108276 2.653 270.116241 13.597 270.150818 1.402 284.13205 5.95 285.139893 17.396 285.174927 1.302 298.147156 3.788 313.171204 12.955 356.188873 1.765 358.167999 5.971 402.195343 10.848 END IONS BEGIN IONS TITLE=CCMSLIB00010141910 PEPMASS=402.194 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=MCE-DRUG NAME=artemisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 INCHIAUX=FDMUNKXWYMSZIR-NQWKWHCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141910 SCANS=12186 43.0177 46.32 53.038513 4.219 55.017639 12.532 55.05402 34.257999 56.049259 29.417 57.03334 4.618 57.069653 3.327 65.038208 3.241 67.053932 39.834 68.04921 14.598 69.033173 13.537 69.056969 6.673 69.069557 16.527 70.06485 10.71 71.048851 22.320999 79.053909 45.25 81.069565 52.198002 82.064796 10.771 83.048866 8.293 83.072601 5.804 91.053932 45.826 93.069588 100.0 94.06488 17.931999 94.077339 5.771 95.04882 48.321999 95.08522 46.303001 96.080467 52.265999 97.064636 8.204 99.043732 4.41 103.053886 4.024 105.069572 92.519997 107.016014 3.495 107.048958 6.193 107.072884 3.249 107.085236 68.664001 108.080513 10.57 109.064423 19.922001 109.08831 15.02 109.100937 15.091 110.072441 5.159 110.096169 17.955 111.043884 5.022 111.080139 15.011 115.054207 4.655 117.069687 27.264999 119.085281 40.166 120.080627 3.353 121.064537 19.718 121.100906 36.472 122.096214 23.798 123.080116 24.041 124.111771 8.537 128.061676 4.903 129.069641 5.599 130.077393 17.856001 131.085419 15.861 133.06488 3.241 133.101166 14.137 134.026733 3.31 134.095871 5.165 135.080215 52.018002 135.116638 24.454 136.042496 84.740997 136.111801 3.908 137.095963 23.652 143.085419 10.099 145.087952 3.502 145.100998 95.832001 147.08017 8.155 147.116318 5.737 148.042572 29.233999 149.095978 37.758999 150.127701 12.428 151.111664 5.997 158.072937 4.001 159.11647 6.355 161.096161 7.837 163.111649 62.859001 165.09079 7.276 165.126923 4.087 173.0961 5.839 174.058472 33.971001 175.066269 24.808001 176.073959 15.476 177.12822 4.061 178.122803 4.26 178.158829 3.952 179.143463 4.543 187.111923 5.211 188.073975 14.317 200.07373 5.653 202.089355 3.509 205.122421 6.613 214.090424 6.811 270.116669 41.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010141911 PEPMASS=402.194 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=MCE-DRUG NAME=artemisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 INCHIAUX=FDMUNKXWYMSZIR-NQWKWHCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141911 SCANS=12187 43.017895 6.039 55.054199 3.245 58.041317 1.438 67.054131 1.459 69.033417 1.468 69.05719 1.383 69.06971 1.757 70.064896 1.369 71.049026 3.661 79.054108 1.757 81.069778 6.922 83.049042 2.943 85.064667 1.427 91.053993 1.608 93.069756 11.395 94.077583 2.625 95.049034 5.742 95.085426 7.357 96.080566 2.341 97.064713 3.066 99.043869 4.132 105.069771 10.805 107.085381 12.563 109.06459 2.951 109.088425 1.097 109.101059 4.228 110.072273 2.092 110.096252 9.351 111.043976 1.136 111.08033 3.949 111.104156 1.63 119.085442 8.597 121.064728 3.453 121.101059 15.937 122.096298 1.697 122.10891 3.272 123.043686 1.507 123.080292 6.682 123.116585 1.837 125.059738 1.297 125.095894 1.669 131.08551 3.21 133.064484 1.149 133.101044 6.142 134.026733 1.372 135.080246 2.887 135.116776 10.674 136.042572 25.25 136.112534 1.153 137.095978 2.226 143.085434 1.983 145.101028 28.330999 147.080429 2.971 147.116653 3.479 148.042603 9.614 149.095947 15.481 151.075241 2.01 151.111557 5.861 152.119812 1.117 153.091034 1.184 157.101028 1.858 159.11705 1.238 161.050354 5.672 161.096115 4.12 161.132553 4.214 162.103683 2.171 163.111603 100.0 163.123764 1.692 164.03743 1.993 165.090866 2.012 165.127274 10.935 165.151337 1.464 171.116577 1.928 173.096191 7.047 173.520554 1.333 174.041397 1.069 174.058365 21.659 175.066177 19.659 175.112381 1.222 175.148148 2.477 176.074066 10.36 178.135193 5.284 179.10675 2.406 179.143097 19.431 180.114426 3.729 180.151199 1.565 181.122391 6.603 185.132401 2.472 188.073868 4.325 189.127396 3.233 191.106522 7.101 193.14566 1.566 200.074097 4.643 201.081741 3.235 203.143112 5.26 205.122635 1.621 207.138214 1.422 214.089417 2.064 221.153656 6.063 223.133011 3.577 231.138443 1.673 249.147919 1.257 257.108032 2.046 270.115692 10.845 270.150818 1.402 284.131866 5.95 285.139557 17.257999 285.175323 1.302 298.147034 3.788 313.170685 4.82 356.188019 1.242 358.167816 5.971 END IONS BEGIN IONS TITLE=CCMSLIB00010141912 PEPMASS=402.194 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=MCE-DRUG NAME=artemisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 INCHIAUX=FDMUNKXWYMSZIR-NQWKWHCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141912 SCANS=12188 43.017914 1.922 71.048958 1.584 81.06974 3.494 85.064751 1.267 93.069664 3.9 94.077591 1.37 95.048996 2.501 95.085487 3.831 97.064613 1.609 99.044014 3.54 105.069748 5.533 107.085426 5.673 109.06459 1.714 109.100967 1.636 110.096283 6.008 111.080208 1.866 119.085587 4.065 121.064629 1.715 121.101112 8.995 123.080482 3.35 125.059486 1.264 131.08551 2.084 133.101273 3.697 135.080383 1.514 135.116776 6.024 136.042633 19.809 145.101074 15.464 147.080429 1.853 147.116806 3.872 148.042664 5.878 149.096161 8.787 151.0755 1.504 151.111969 4.963 161.050629 5.61 161.096436 2.978 161.132278 3.89 162.104553 1.665 163.111786 100.0 164.037292 1.256 165.091125 1.48 165.127457 8.559 171.11644 1.524 173.096313 5.923 173.519547 1.746 174.058594 18.809999 175.066452 12.812 175.112274 1.74 175.14856 2.717 176.074142 10.634 178.135345 5.48 179.106659 3.881 179.143326 18.496 180.114395 4.878 181.122543 11.156 185.132339 2.933 188.074142 1.266 189.127594 3.537 191.106873 8.472 200.074463 3.074 201.082184 1.404 203.14328 6.783 207.138397 3.807 209.117676 1.963 213.127686 1.387 221.154053 12.933 221.177475 1.54 223.169678 1.649 231.138641 2.432 249.149094 2.004 257.108459 3.236 270.116394 2.665 284.132263 5.749 285.140228 21.219999 285.174408 1.27 298.1474 1.996 313.171387 15.803 356.189484 2.153 358.168274 4.899 402.195343 13.233 END IONS BEGIN IONS TITLE=CCMSLIB00010141913 PEPMASS=301.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=broxyquinoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Br)cc(Br)c2c1nccc2 INCHI=InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=ZDASUJMDVPTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141913 SCANS=12189 44.979298 4.314 45.987118 9.129 46.994942 22.562 55.934353 17.879 56.942184 1.902 56.964642 5.256 57.069859 1.652 61.010609 17.68 62.018375 100.0 62.023815 1.584 62.98975 2.223 69.949944 1.501 71.929184 8.68 72.93708 29.639 78.013237 1.803 79.021057 8.053 81.95005 1.121 87.906403 4.886 89.038536 7.925 89.93969 2.825 90.947594 16.330999 99.960533 1.11 100.914291 1.002 102.929909 3.004 105.916946 2.802 106.924767 3.98 107.950325 2.072 108.958176 1.609 114.016762 4.013 115.041641 3.251 116.049438 11.288 117.91703 1.119 118.924805 7.879 118.942528 2.036 119.93264 3.993 120.940559 2.558 124.935379 3.858 125.960732 1.599 126.033737 1.558 131.001663 1.797 133.948364 8.57 134.059982 10.285 134.919922 2.612 134.956131 17.073 135.927612 2.479 135.963989 3.051 136.935532 2.921 136.95314 1.484 144.044388 11.535 149.012207 4.209 149.714996 3.136 149.717941 1.401 150.95108 16.200001 151.958969 8.898 152.966995 2.919 154.947388 1.532 161.94342 30.162001 168.961761 2.684 173.524429 1.792 178.94635 5.532 179.954193 10.223 193.960358 6.91 194.968018 13.712 209.015594 3.379 221.955017 1.08 222.956146 0.682 222.963043 38.098 223.917603 1.614 223.944107 94.727997 224.127197 4.166 241.954453 3.068 301.881836 27.808001 END IONS BEGIN IONS TITLE=CCMSLIB00010141914 PEPMASS=301.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=broxyquinoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Br)cc(Br)c2c1nccc2 INCHI=InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=ZDASUJMDVPTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141914 SCANS=12190 44.979298 4.314 45.987118 9.129 46.994942 22.562 55.934277 17.879 56.942108 1.902 56.964642 5.256 57.069859 1.652 61.010532 17.68 62.018372 100.0 62.023815 1.584 62.98975 2.223 69.949944 1.501 71.929146 8.68 72.936966 9.08 78.013237 1.803 79.021057 8.053 87.906357 3.753 89.939659 2.825 90.947548 16.330999 105.91684 2.802 106.924767 3.98 107.950325 2.072 108.958176 1.609 114.016762 4.013 115.041656 3.251 118.924774 7.879 118.942528 2.036 119.93264 3.993 120.940811 2.386 124.935379 3.858 125.960732 1.599 131.001663 1.797 133.948334 8.57 134.059875 2.813 134.919922 2.612 134.956131 17.073 135.963989 3.051 136.935577 2.921 136.95314 1.484 144.044388 11.535 149.012207 4.209 150.951096 16.200001 151.958969 8.898 152.966995 2.919 154.947388 1.532 161.94342 30.162001 168.961761 2.684 173.523712 1.792 178.94635 5.532 179.954193 10.223 193.960419 6.91 194.96814 13.712 209.015594 3.379 222.963226 19.947001 223.917603 1.614 223.944107 94.727997 224.127197 4.166 241.954453 3.068 301.881836 27.808001 END IONS BEGIN IONS TITLE=CCMSLIB00010141915 PEPMASS=301.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=broxyquinoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Br)cc(Br)c2c1nccc2 INCHI=InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=ZDASUJMDVPTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141915 SCANS=12191 44.979301 6.465 45.987087 13.68 46.994926 33.810001 55.934273 26.792 56.942108 2.85 56.964672 7.877 57.069981 2.361 61.010517 26.495001 62.018337 100.0 62.98975 3.332 71.929115 8.831 72.936989 13.606 78.013191 2.702 79.021049 12.067 87.906342 5.624 90.94754 24.473 106.924812 5.964 107.950226 2.884 108.958176 2.411 115.041656 4.872 118.924774 11.806 118.942406 3.05 120.940811 3.576 124.935417 5.782 133.948196 3.988 134.059875 4.215 134.956131 25.584999 136.935501 4.378 136.953217 2.224 144.044418 17.285999 149.012085 3.655 150.951111 24.275999 151.959152 4.088 152.966995 4.374 168.961761 4.022 193.960434 10.355 194.968124 20.548 222.963196 29.891001 301.882355 6.312 END IONS BEGIN IONS TITLE=CCMSLIB00010141916 PEPMASS=301.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=broxyquinoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Br)cc(Br)c2c1nccc2 INCHI=InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=ZDASUJMDVPTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141916 SCANS=12192 45.987289 1.586 46.995106 3.644 61.010731 2.814 62.018467 70.248001 71.929253 1.886 79.021179 2.657 114.016762 4.236 119.932816 2.001 133.948471 6.571 134.920029 2.757 135.963989 3.221 151.959015 9.392 161.94342 31.84 173.523712 1.891 179.954193 10.792 209.015594 3.567 223.917603 1.704 223.944107 100.0 224.127197 4.398 241.954453 3.239 301.881592 29.356001 END IONS BEGIN IONS TITLE=CCMSLIB00010141917 PEPMASS=301.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=broxyquinoline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Br)cc(Br)c2c1nccc2 INCHI=InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=ZDASUJMDVPTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141917 SCANS=12193 44.97929 3.778 45.987118 8.239 46.99493 15.772 55.93428 11.503 56.964573 2.192 57.069744 1.652 61.010506 8.444 62.018333 100.0 62.023815 1.584 69.949944 1.501 71.929138 8.68 72.936913 4.637 78.01329 1.554 79.020988 3.598 87.906372 3.624 89.939659 2.825 90.947563 12.118 105.91684 2.802 106.924721 3.732 107.950417 2.072 118.924767 5.699 118.942696 1.516 119.932556 3.993 124.935333 3.14 125.960732 1.599 131.001663 1.797 133.948273 8.57 134.919785 1.874 134.956131 8.52 136.935654 2.74 136.953049 1.435 144.044174 1.649 149.012268 4.209 150.95108 9.303 151.958878 8.898 152.966995 1.695 154.947388 1.532 161.943314 1.489 178.94635 5.532 193.960373 3.083 194.968231 3.166 222.963272 16.914 301.882202 13.848 END IONS BEGIN IONS TITLE=CCMSLIB00010141918 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141918 SCANS=12194 41.026131 0.08 41.038654 0.454 42.033909 25.264 43.04171 0.425 44.049561 0.946 47.284996 0.23 50.015137 0.106 51.022976 1.04 53.038643 0.138 54.033901 0.133 55.04174 0.206 56.049507 1.544 57.05732 0.919 58.065193 0.103 62.015072 0.143 63.022926 1.733 65.038567 29.705 65.041245 0.128 66.046387 0.434 67.041656 0.153 67.054222 0.151 68.049446 1.643 69.044716 0.13 70.06028 0.09 70.062737 0.294 70.065063 74.903 70.067375 0.6 70.069519 0.541 70.071861 0.7 70.076439 0.191 72.080795 0.244 75.022903 1.018 77.038567 0.486 79.054222 0.388 81.044662 0.101 81.069855 0.327 82.052597 0.162 82.065071 0.952 83.060349 0.379 83.07296 0.108 89.038567 0.928 90.046387 0.67 91.054214 39.129002 91.056786 0.538 91.059517 0.082 92.062019 0.117 93.069862 0.115 94.041306 1.193 95.049133 1.192 97.076035 0.915 98.0839 0.579 101.038544 0.266 102.03392 0.082 102.046394 0.104 103.054237 0.436 104.049446 0.538 105.044716 0.256 105.069878 1.777 106.065086 0.784 107.049149 0.244 107.072922 1.823 109.060318 0.104 109.064804 20.139999 109.069115 0.159 115.05423 0.198 117.057297 1.705 117.069931 0.214 118.060127 0.183 118.065125 29.715 118.067245 0.359 118.069946 0.243 119.049095 0.389 119.060387 3.725 119.072952 0.395 119.085548 0.194 120.044334 0.122 120.080772 0.831 121.088486 0.113 126.04631 0.144 128.049469 2.391 128.062027 0.296 129.044754 0.369 129.069901 0.163 130.06517 2.472 130.077682 0.155 131.060379 3.611 131.072968 2.357 131.085495 0.071 132.08078 0.839 134.096512 0.337 143.073044 0.361 144.080856 0.504 145.07605 1.058 145.088699 0.184 146.060043 0.992 146.083923 0.302 146.089691 0.193 146.092804 0.077 146.096451 30.259001 146.099319 0.368 146.103149 0.189 146.1064 0.381 148.111969 0.077 149.704697 0.105 149.712311 0.114 149.714691 0.22 149.716599 0.261 149.71991 0.111 149.728012 0.081 154.065125 0.304 156.068558 0.085 156.080872 6.808 157.076187 0.151 157.088562 0.095 158.083817 0.082 158.096588 0.51 159.091736 6.461 161.107544 0.575 171.091797 0.099 173.107483 2.306 173.52356 0.214 173.525421 0.184 173.527359 0.19 174.106644 0.087 174.115326 27.146999 174.124237 0.179 177.138977 0.247 187.123184 0.285 188.131088 0.627 189.098206 0.482 189.107605 0.295 189.123047 0.182 189.125641 0.203 189.128601 0.684 189.130981 0.331 189.138779 100.0 189.146652 0.559 189.148834 0.569 189.151688 0.238 189.154678 0.104 189.179291 0.506 332.212799 3.042 END IONS BEGIN IONS TITLE=CCMSLIB00010141919 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141919 SCANS=12195 42.033791 3.554 47.283092 0.196 47.285614 0.199 70.064926 49.866001 70.06955 0.683 70.071861 0.884 70.076439 0.241 82.064888 0.531 91.054192 0.47 97.075958 0.497 105.069641 0.199 109.064857 0.682 118.065025 10.593 131.072723 0.469 132.080841 0.244 146.096436 27.636 146.106583 0.481 156.080902 3.569 158.096725 0.442 159.091827 0.371 161.107681 0.42 173.106888 0.237 173.527588 0.241 174.115417 10.938 177.138977 0.311 187.123077 0.268 188.13121 0.336 189.098206 0.609 189.1073 0.372 189.138809 100.0 189.179291 0.639 332.212799 3.842 END IONS BEGIN IONS TITLE=CCMSLIB00010141920 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141920 SCANS=12196 42.033791 7.128 70.064934 100.0 70.069611 1.37 70.071861 1.774 70.076439 0.484 82.064888 1.064 91.054192 0.943 97.075958 0.997 105.069641 0.398 109.064857 1.367 118.065025 21.243999 131.072723 0.94 132.080841 0.489 146.096451 55.421001 146.106583 0.965 156.080917 2.159 158.096725 0.887 159.091827 0.744 161.107681 0.843 173.106888 0.475 173.527603 0.482 174.115433 21.934999 187.123077 0.537 188.13121 0.674 189.138992 15.765 END IONS BEGIN IONS TITLE=CCMSLIB00010141921 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141921 SCANS=12197 47.283092 0.196 47.285614 0.199 70.064865 9.139 70.069298 0.185 146.096329 4.904 156.080826 2.015 173.528503 0.222 174.115341 1.669 189.09816 0.609 189.1073 0.372 189.138748 100.0 189.179214 0.639 END IONS BEGIN IONS TITLE=CCMSLIB00010141922 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141922 SCANS=12198 70.065071 1.18 146.096344 0.504 156.080948 3.784 173.526566 0.214 173.52916 0.209 174.115555 0.307 177.138977 0.33 189.098267 0.599 189.13887 100.0 189.179382 0.602 332.212799 4.074 END IONS BEGIN IONS TITLE=CCMSLIB00010141923 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141923 SCANS=12199 42.033749 7.096 70.06488 100.0 70.069359 1.871 70.0718 2.049 109.065178 1.3 118.064949 22.836 146.096405 56.327 156.080856 1.486 173.527603 1.419 174.115417 21.493999 189.138931 13.729 END IONS BEGIN IONS TITLE=CCMSLIB00010141924 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141924 SCANS=12200 70.064873 9.653 146.096313 5.012 156.080948 1.833 173.528503 0.633 174.115295 1.875 189.138763 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141925 PEPMASS=332.212 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=MCE-DRUG NAME=Centhaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1 INCHI=InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3 INCHIAUX=UJNWGFBJUHIJKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141925 SCANS=12201 70.064842 1.422 146.096161 0.526 156.080719 3.383 173.52916 0.5 189.138809 100.0 332.21344 4.387 END IONS BEGIN IONS TITLE=CCMSLIB00010141926 PEPMASS=351.066 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=MCE-DRUG NAME=loviride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141926 SCANS=12202 43.017941 0.931 51.022991 1.152 53.002251 0.31 53.038651 1.032 62.018353 0.584 63.022961 1.3 65.038582 6.518 66.046394 0.433 67.041634 0.903 74.015106 2.588 75.022957 3.824 76.0308 0.359 77.038574 7.765 78.033844 0.325 78.046455 0.36 79.021187 1.299 79.054237 13.298 80.049477 0.59 84.984009 0.305 86.963219 1.769 89.038612 8.872 90.033936 0.296 91.041641 0.671 91.054237 32.223999 91.056747 0.566 92.062057 0.725 93.033524 0.608 93.057449 0.475 93.069946 0.296 95.049149 9.193 96.044426 0.298 102.033829 0.735 102.046478 0.842 105.044724 1.558 105.069954 1.3 106.065163 11.589 107.072937 1.527 108.080864 0.664 108.981903 0.302 108.983994 9.068 109.064835 7.071 109.991821 0.366 110.999634 1.264 113.03862 1.175 114.033913 0.421 114.046425 0.47 115.054298 43.182999 115.056358 0.584 116.049538 10.61 116.06218 0.428 117.057358 0.683 117.069977 0.529 118.065178 8.316 119.060417 1.391 120.044365 0.418 126.994568 0.609 127.041763 0.417 128.002472 0.631 129.010223 3.576 130.039978 0.601 132.080887 1.219 133.064972 0.672 134.060104 37.146 134.062439 0.441 135.080536 0.508 136.007568 3.316 136.075821 0.935 138.010605 1.424 139.005798 2.98 140.049591 7.078 141.057404 1.836 142.058594 0.466 142.065231 85.948997 142.0737 0.311 143.060394 0.37 144.960709 0.911 145.00528 0.343 146.060028 1.19 146.976334 1.918 149.083771 3.728 149.70488 0.44 149.713562 0.54 149.715363 1.723 149.718277 0.407 149.720779 0.603 149.728668 0.277 150.046509 0.455 152.06221 0.319 153.959625 0.843 155.000809 0.322 158.976379 1.693 160.075836 28.514 162.971329 1.339 163.005936 0.357 163.054413 1.853 164.001099 0.799 164.0495 0.28 164.062271 0.814 165.070053 1.843 166.077881 1.676 167.013275 2.727 170.976547 3.438 171.971786 1.065 172.955795 46.944 172.960373 0.341 172.967026 5.302 172.99231 0.528 173.520767 0.649 173.522141 0.473 173.52449 0.867 173.529648 0.841 173.987411 43.549999 174.046524 0.346 176.062286 0.396 177.057404 0.462 178.065247 0.371 189.070175 0.649 190.065506 0.309 191.073166 0.579 192.080933 1.601 193.088837 3.151 194.096664 1.337 198.971451 1.888 201.034378 0.37 201.982254 0.943 213.034317 1.01 213.963699 0.706 214.042023 0.906 214.961243 0.73 215.049881 0.37 215.073318 0.318 216.081299 2.507 217.089066 4.484 218.096863 9.811 226.042221 0.673 227.050049 0.85 228.057816 14.664 229.065598 0.855 237.034348 0.897 238.042221 1.867 248.003006 0.596 251.050003 0.814 252.057831 2.409 253.065659 3.367 264.034515 50.948002 287.026459 0.42 288.015991 0.594 288.034668 100.0 288.053619 0.681 306.003326 0.708 306.012024 1.058 306.045288 80.385002 309.056427 3.629 334.041046 0.738 351.066803 2.684 END IONS BEGIN IONS TITLE=CCMSLIB00010141927 PEPMASS=351.066 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=MCE-DRUG NAME=loviride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141927 SCANS=12203 62.018353 0.727 79.021187 1.616 79.054207 1.156 91.054115 2.287 106.065147 6.725 107.072937 1.9 108.080879 0.757 109.064758 1.114 115.054184 6.14 118.065041 2.25 132.080841 1.516 134.060104 38.088001 136.007599 0.96 139.005737 0.726 140.049622 0.925 142.065186 30.787001 146.060028 1.48 146.976303 1.582 149.083771 4.638 153.959625 1.049 160.075821 25.368999 167.013275 3.393 170.976532 4.277 172.95578 50.175999 173.519974 0.808 173.529648 1.046 173.987442 28.447001 198.971512 1.23 201.982254 1.173 213.963699 0.878 214.961243 0.908 217.088593 0.829 218.096786 6.112 228.057861 3.716 238.041687 1.24 252.057571 2.09 253.065491 2.158 264.034637 21.773001 288.03479 35.297001 306.003326 0.88 306.012024 1.317 306.045624 100.0 309.056427 4.514 334.041046 0.918 351.066803 3.339 END IONS BEGIN IONS TITLE=CCMSLIB00010141928 PEPMASS=351.066 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=MCE-DRUG NAME=loviride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141928 SCANS=12204 62.018353 1.448 79.02121 2.181 79.054207 2.305 91.054115 4.558 106.065147 13.403 107.072937 3.786 108.080879 1.508 109.064758 2.219 115.054184 12.237 118.065041 4.485 132.080841 3.022 134.060059 75.908997 136.007599 1.913 139.005737 1.447 140.049622 1.844 142.065186 61.358002 146.060028 2.95 146.976303 3.153 149.083679 4.662 153.959625 2.091 160.075775 50.560001 167.013306 6.761 170.976532 8.523 172.95575 100.0 173.530182 2.085 173.98732 56.695 198.971512 2.452 217.088593 1.652 218.096786 12.182 228.057861 7.407 238.041687 2.471 252.057571 4.166 253.065491 4.301 264.034393 26.013 288.034515 70.346001 306.045959 1.466 END IONS BEGIN IONS TITLE=CCMSLIB00010141929 PEPMASS=351.066 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=MCE-DRUG NAME=loviride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141929 SCANS=12205 79.021332 2.195 134.060287 16.129999 149.083832 6.299 160.076126 6.715 167.013168 1.266 172.956009 7.859 173.519974 1.097 173.987656 23.684 264.034698 29.573 288.035034 32.133999 306.003326 1.196 306.04541 100.0 309.056396 1.299 END IONS BEGIN IONS TITLE=CCMSLIB00010141930 PEPMASS=351.066 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=MCE-DRUG NAME=loviride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141930 SCANS=12206 79.021034 1.603 134.059998 1.076 149.083725 1.852 160.075485 1.127 173.528976 0.832 173.987411 7.678 201.982254 1.173 213.963699 0.878 214.961243 0.908 264.03476 14.525 288.03598 3.293 306.012024 1.317 306.045776 100.0 309.056427 4.514 334.041046 0.918 351.066803 3.339 END IONS BEGIN IONS TITLE=CCMSLIB00010141931 PEPMASS=360.157 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=MCE-DRUG NAME=CAPECITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141931 SCANS=12207 40.018284 0.088 41.038658 14.606 42.03392 0.131 43.029163 0.133 43.05431 20.297001 43.507359 0.146 45.033394 0.237 46.992897 0.092 47.016651 0.137 48.024475 0.208 53.001972 0.297 53.013531 0.096 55.05423 0.77 56.01313 0.5 58.008793 15.889 60.024445 3.302 62.040089 0.123 65.013451 0.301 67.029091 1.296 69.008347 0.331 70.008751 0.132 71.085571 10.733 71.087875 0.109 73.028236 0.439 79.021111 0.83 85.019676 5.693 86.003723 0.104 87.035316 8.67 92.024307 0.085 103.030273 0.237 112.030602 3.658 113.01461 22.4 113.018188 0.208 130.018082 0.26 130.03215 0.085 130.035141 0.566 130.041183 100.0 130.043594 1.642 130.046249 1.065 130.049026 0.218 130.051895 0.131 130.05896 0.41 130.063766 0.428 131.025253 0.224 149.71402 0.133 149.715805 0.427 156.020508 1.199 173.523758 0.266 173.526215 0.139 173.528748 0.198 174.017395 0.13 174.019531 0.165 174.022324 0.493 174.026718 0.087 174.031189 80.32 174.040054 0.652 174.042496 0.241 174.045563 0.099 177.054779 0.311 200.119644 0.291 244.109436 54.373001 244.168884 0.342 282.2789 0.264 END IONS BEGIN IONS TITLE=CCMSLIB00010141932 PEPMASS=360.157 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=MCE-DRUG NAME=CAPECITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141932 SCANS=12208 41.038494 3.732 43.054134 3.677 45.033394 0.436 53.001972 0.547 55.054031 0.393 71.085503 2.47 73.028236 0.808 79.021111 1.527 87.035088 2.623 112.030502 0.718 113.014481 4.006 130.018082 0.479 130.041122 86.846001 130.05896 0.753 130.063766 0.787 149.715164 0.4 156.020523 2.191 173.521805 0.362 173.528748 0.364 174.031219 53.608002 177.054779 0.571 244.109436 100.0 244.168884 0.629 282.2789 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010141933 PEPMASS=360.157 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=MCE-DRUG NAME=CAPECITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141933 SCANS=12209 41.038494 4.297 43.054134 4.234 45.033394 0.502 53.001972 0.63 55.054031 0.453 71.085304 1.78 73.028236 0.93 79.020943 1.304 87.035088 3.02 112.030502 0.826 113.014481 4.612 130.018082 0.551 130.041107 100.0 130.05896 0.868 130.063766 0.906 156.020523 2.522 173.521805 0.417 174.031326 11.731 END IONS BEGIN IONS TITLE=CCMSLIB00010141934 PEPMASS=360.157 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=MCE-DRUG NAME=CAPECITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141934 SCANS=12210 71.085571 0.831 79.021126 1.158 130.041229 2.814 174.031128 24.657 177.054688 0.528 244.109299 100.0 244.168884 0.629 282.2789 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010141935 PEPMASS=360.157 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=MCE-DRUG NAME=CAPECITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141935 SCANS=12211 71.085609 3.268 79.021225 2.02 130.041275 10.21 149.715164 0.53 173.528748 0.481 174.031235 70.933998 177.054871 0.756 244.109604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141936 PEPMASS=426.061 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=MCE-DRUG NAME=Cdk1/2 Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F INCHI=InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23) INCHIAUX=ARIOBGGRZJITQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141936 SCANS=12212 43.029156 2.826 44.036964 1.535 50.015217 0.447 51.023006 9.042 52.018276 0.69 52.030823 0.937 53.013481 0.265 53.038643 4.485 55.029137 0.839 57.032181 0.452 58.040005 13.514 59.047867 0.81 63.022968 2.94 63.766747 0.265 64.018219 0.961 64.030807 0.352 65.026085 0.505 65.038582 0.419 67.041618 0.548 77.038589 2.225 78.033836 12.748 78.046425 0.964 79.041656 1.623 80.049492 1.48 90.033836 5.008 91.041664 1.89 92.036919 0.565 92.049484 0.932 93.057343 0.885 94.065178 0.378 95.049141 2.553 96.044441 1.129 98.058769 0.424 103.041679 0.568 104.049492 10.885 105.044754 19.363001 106.028801 0.257 106.052605 2.857 107.060364 0.704 108.044456 1.072 117.044807 0.476 118.052589 20.964001 118.054916 0.282 119.060432 4.778 120.055672 0.799 130.039993 0.371 132.055664 49.669998 132.058182 0.415 133.063522 15.434 144.05571 16.691999 146.071381 2.086 147.066605 0.645 149.715195 1.273 149.71756 0.663 157.050964 2.571 158.058868 1.502 162.077484 0.41 173.517792 0.797 173.523575 0.892 173.526321 0.841 174.06871 0.495 174.077652 61.303001 175.076431 0.639 175.085464 91.440002 175.092484 0.442 176.093338 0.755 181.006973 0.298 190.072556 8.806 238.039597 8.577 255.050217 0.702 255.053528 0.634 255.066086 100.0 255.078949 0.261 255.081802 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010141937 PEPMASS=426.061 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=MCE-DRUG NAME=Cdk1/2 Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F INCHI=InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23) INCHIAUX=ARIOBGGRZJITQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141937 SCANS=12213 58.039757 1.282 104.0494 1.066 105.044479 2.103 118.052361 1.976 132.055511 28.659 133.063477 3.944 144.055542 1.004 147.066544 0.938 157.050903 1.801 173.517792 1.409 173.523865 1.549 173.52623 1.488 174.077606 42.535 175.085449 62.249001 176.093277 1.125 190.072556 9.509 238.03923 2.59 255.066147 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141938 PEPMASS=426.061 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=MCE-DRUG NAME=Cdk1/2 Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F INCHI=InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23) INCHIAUX=ARIOBGGRZJITQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141938 SCANS=12214 58.039757 2.059 104.0494 1.713 105.044479 3.379 118.052361 3.174 132.055511 46.039001 133.063477 6.335 144.055542 1.613 147.066544 1.506 157.050903 2.894 173.523865 2.488 174.077637 68.331001 175.085449 100.0 176.093277 1.807 190.072556 15.276 255.066956 3.895 END IONS BEGIN IONS TITLE=CCMSLIB00010141939 PEPMASS=426.061 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=MCE-DRUG NAME=Cdk1/2 Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F INCHI=InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23) INCHIAUX=ARIOBGGRZJITQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141939 SCANS=12215 173.517792 1.409 238.038254 1.088 255.066193 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141940 PEPMASS=426.061 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=MCE-DRUG NAME=Cdk1/2 Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F INCHI=InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23) INCHIAUX=ARIOBGGRZJITQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141940 SCANS=12216 173.52623 1.563 174.077362 4.21 238.039642 2.72 255.066071 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141941 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141941 SCANS=12217 40.763687 0.05 41.015621 0.038 41.038742 0.049 41.267544 0.178 41.771793 0.226 42.033913 0.057 45.033554 0.124 50.015186 0.45 51.02301 0.551 52.030815 0.101 53.038654 0.068 56.049488 0.149 62.015175 0.109 63.02298 1.49 65.038628 1.255 68.049431 0.152 74.015129 1.446 75.022972 0.939 76.030792 1.404 77.03862 1.187 78.04644 1.575 82.06517 0.063 83.060333 0.43 84.068153 0.776 85.007401 0.055 86.015152 0.393 87.022972 2.217 87.091621 0.089 88.030792 0.2 89.03862 1.358 91.054283 0.298 94.065208 0.04 95.049194 0.836 98.015167 2.245 99.02298 1.099 100.030807 0.619 101.038597 0.081 102.046455 3.053 102.048531 0.045 105.044815 0.11 110.015175 0.891 111.022995 1.786 111.091583 0.485 112.030815 0.083 113.038635 1.135 114.046463 0.048 115.054291 6.135 119.04924 0.083 122.015175 0.725 123.022987 0.592 124.030815 0.474 125.038651 0.759 126.046455 5.303 126.051941 0.042 127.054291 0.22 128.05661 0.044 128.062103 7.043 128.067795 0.046 129.044785 0.045 134.015137 0.155 135.02301 0.311 136.030899 0.139 137.038681 0.98 138.046524 0.15 139.054321 5.134 140.062027 0.052 141.069977 4.386 143.049194 0.119 145.06488 0.207 149.038712 0.868 149.713562 0.053 149.716049 0.225 149.717957 0.054 150.037216 0.047 150.040268 0.077 150.043884 0.232 150.046509 13.429 150.053619 0.1 151.054337 5.37 152.04686 0.04 152.050522 0.052 152.052658 0.105 152.055008 0.437 152.062103 55.773998 152.064789 0.955 152.069031 0.445 152.072159 0.177 152.07399 0.07 152.077423 0.042 153.044846 0.038 155.06044 0.143 161.038712 4.33 162.046524 4.73 163.0439 0.07 163.04689 0.131 163.051254 0.133 163.054337 18.485001 163.062439 0.122 164.054001 0.101 164.062164 14.213 164.070267 0.085 164.072617 0.051 165.050095 0.054 165.052689 0.049 165.056976 0.094 165.059387 0.207 165.062057 0.529 165.066757 0.153 165.070007 75.836998 165.078247 0.542 165.080566 0.151 165.083405 0.103 165.085373 0.036 165.087479 0.034 165.092117 0.04 166.073471 0.042 166.077881 12.233 166.086166 0.069 167.042725 0.122 167.052261 0.354 167.059174 0.225 167.070175 0.097 167.072662 0.086 167.074783 0.267 167.077621 0.714 167.085709 100.0 167.09404 0.668 167.096329 0.213 167.098846 0.141 167.103287 0.045 167.105972 0.053 167.112381 0.365 167.119019 0.414 167.12854 0.123 167.137604 0.077 168.057098 0.465 169.064972 1.713 169.069366 0.037 173.128677 1.187 173.521927 0.224 173.525055 0.1 173.526306 0.091 173.530197 0.095 179.061401 0.087 341.223663 0.944 END IONS BEGIN IONS TITLE=CCMSLIB00010141942 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141942 SCANS=12218 41.772297 0.257 83.060341 0.137 84.068108 0.288 111.091499 0.157 141.070038 0.252 151.054626 0.15 152.06218 13.886 152.073349 0.216 165.070145 15.493 166.077957 5.462 167.042725 0.227 167.052261 0.658 167.059174 0.418 167.085785 100.0 167.112381 0.678 167.119019 0.769 167.12854 0.229 167.137604 0.144 169.064972 0.757 173.128799 2.202 173.521255 0.415 173.526291 0.168 173.530197 0.177 179.061401 0.161 341.223663 1.751 END IONS BEGIN IONS TITLE=CCMSLIB00010141943 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141943 SCANS=12219 167.085709 100.0 173.128433 4.016 173.526291 5.074 341.225098 8.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141944 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141944 SCANS=12220 83.060341 0.187 84.068108 0.391 141.070038 0.343 151.054626 0.204 152.062164 18.889999 152.073349 0.294 165.070099 21.077 166.077957 7.431 167.042694 0.212 167.052246 0.689 167.058929 0.32 167.085754 100.0 167.112305 0.694 167.119034 0.756 167.128265 0.274 169.064972 1.03 173.521088 0.565 179.061401 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010141945 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141945 SCANS=12221 41.772259 0.257 111.091499 0.157 152.062531 0.241 165.070953 0.615 166.077881 0.213 167.042755 0.227 167.052292 0.658 167.05928 0.418 167.085815 100.0 167.112396 0.678 167.118973 0.769 167.129028 0.229 167.137604 0.144 173.12886 1.253 173.52243 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010141946 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141946 SCANS=12222 41.772339 0.251 152.063644 0.159 165.070724 0.346 167.052246 0.641 167.059189 0.395 167.08577 100.0 167.112411 0.655 167.119064 0.784 167.128265 0.261 173.128784 2.598 173.52034 0.198 173.530197 0.208 341.22345 2.066 END IONS BEGIN IONS TITLE=CCMSLIB00010141947 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141947 SCANS=12223 83.060341 0.187 84.068108 0.391 141.070038 0.343 151.054626 0.204 152.062164 18.889999 152.073349 0.294 165.070099 21.077 166.077957 7.431 167.042694 0.212 167.052246 0.689 167.058929 0.32 167.085754 100.0 167.112305 0.694 167.119034 0.756 167.128265 0.274 169.064972 1.03 179.061401 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010141948 PEPMASS=341.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Decloxizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 INCHIAUX=OXBBIHZWNDPBMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141948 SCANS=12224 41.772339 0.251 152.063644 0.159 165.070724 0.346 167.052246 0.641 167.059189 0.395 167.08577 100.0 167.112411 0.655 167.119064 0.784 167.128265 0.261 173.128815 2.598 173.52034 0.198 341.22345 2.066 END IONS BEGIN IONS TITLE=CCMSLIB00010141949 PEPMASS=365.113 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=MCE-DRUG NAME=10-Hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=HAWSQZCWOQZXHI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141949 SCANS=12225 57.033497 14.309 78.046371 1.3 89.038506 1.264 95.049149 0.8 102.046356 10.245 103.041618 2.576 103.0541 2.458 115.054161 1.659 116.049538 1.439 128.049438 6.624 129.057266 4.79 130.04129 1.587 130.065063 1.701 131.049072 0.901 138.046371 1.566 139.054153 3.527 140.049408 4.712 144.044342 2.864 145.064987 0.81 146.059906 1.157 149.038651 0.96 149.70372 1.253 149.712769 2.011 149.715958 5.435 149.720413 1.877 149.72673 1.467 150.046356 2.225 151.054184 3.641 152.049515 2.779 152.062027 3.042 153.057373 1.447 154.06517 2.92 155.060364 5.042 156.044342 7.364 156.06813 3.332 157.052292 3.636 157.075928 0.787 158.060089 1.663 161.038635 0.97 163.05426 7.508 164.049469 6.777 164.062073 1.735 165.044662 0.784 165.057388 3.864 165.070007 1.936 166.052551 0.926 166.065186 3.718 167.073029 3.199 168.068268 1.139 168.080872 1.616 169.06488 5.564 169.076202 1.009 173.521484 1.051 173.523407 2.7 173.526062 2.454 173.528595 2.231 174.046478 1.531 175.041779 1.239 176.049591 1.268 176.062134 2.798 177.044815 0.886 177.057434 5.23 178.065201 11.265 179.060516 3.572 179.073181 1.074 180.080933 1.666 182.060165 2.975 183.055481 2.459 183.068039 4.312 184.063278 53.362 184.075729 1.722 185.07106 9.924 187.054169 1.084 188.049576 5.651 189.057404 6.369 189.069962 1.021 190.052719 1.133 190.065201 14.242 191.060425 3.522 191.073044 20.052999 192.068283 18.832001 192.080856 6.824 193.076172 11.89 193.088684 2.226 194.060074 2.045 194.08403 0.925 194.096527 3.535 195.067978 2.084 196.075775 7.039 197.071182 7.341 198.079041 2.099 200.062012 0.841 201.057465 5.341 202.065308 3.041 203.060394 1.233 204.080933 3.916 205.076233 4.03 205.088837 1.349 206.084091 5.222 207.068054 3.222 207.091949 4.702 208.063339 3.527 208.075897 2.659 209.071106 1.381 209.083725 1.189 210.078903 1.709 210.091553 3.947 217.076447 1.036 218.084122 2.487 219.091904 2.32 220.076004 16.122 221.071228 13.071 221.083801 4.111 222.079041 15.257 222.091599 26.348 223.086716 1.119 223.099426 1.315 229.076355 1.761 232.063385 0.985 233.071198 0.923 233.083664 1.609 234.079041 9.79 234.091614 1.029 235.086853 63.665001 236.094681 50.034 237.102478 40.771999 242.083862 0.899 245.070969 1.923 246.078903 1.001 246.091202 1.264 247.086761 4.821 248.09462 1.025 248.106705 0.841 249.065872 0.841 249.102661 2.449 250.073837 2.173 250.110168 1.092 251.081573 3.849 258.078979 0.813 259.086548 1.26 260.094604 1.64 261.102142 0.983 262.07428 5.258 263.081848 7.36 263.118042 1.333 264.089539 33.539001 265.097351 100.0 265.133575 5.635 266.068451 1.741 273.10257 0.866 275.118073 4.492 277.097534 1.447 277.133301 1.84 278.105743 2.566 291.11319 2.133 292.085205 1.944 293.129028 8.411 303.113281 1.951 321.123505 56.063 365.112915 78.448997 END IONS BEGIN IONS TITLE=CCMSLIB00010141950 PEPMASS=365.113 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=MCE-DRUG NAME=10-Hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=HAWSQZCWOQZXHI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141950 SCANS=12226 57.033474 18.24 149.71492 3.281 173.522827 3.37 173.528595 2.844 184.06337 36.895 185.07106 4.351 197.071335 9.358 198.079041 2.676 220.076477 6.065 221.071396 9.83 222.07988 3.91 222.092087 9.323 234.078888 2.6 235.087051 38.879002 236.094894 51.125999 237.102722 25.561001 249.103195 2.986 251.081573 4.906 262.07428 6.703 263.082306 7.375 264.089905 20.282 265.097595 42.111 265.13324 3.405 275.118103 5.726 277.132965 2.345 278.106079 3.271 291.11319 2.719 292.085205 2.478 293.129242 10.721 303.113312 2.486 321.123566 71.463997 365.112915 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141951 PEPMASS=365.113 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=MCE-DRUG NAME=10-Hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=HAWSQZCWOQZXHI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141951 SCANS=12227 57.033428 35.676998 173.528198 5.563 184.063354 72.166 185.071243 8.509 197.071365 18.302999 198.079041 5.234 220.076477 11.863 221.071396 19.226999 222.07988 7.648 222.09198 18.236 234.078888 5.086 235.087036 76.044998 236.09494 100.0 237.102783 49.995998 249.103195 5.841 251.081573 9.596 262.074432 13.11 263.082184 14.425 264.090027 39.669998 265.097717 71.739998 265.13324 6.659 275.118256 11.2 278.106079 6.399 291.11441 5.319 293.129425 13.107 321.124176 17.788 END IONS BEGIN IONS TITLE=CCMSLIB00010141952 PEPMASS=365.113 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=MCE-DRUG NAME=10-Hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=HAWSQZCWOQZXHI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141952 SCANS=12228 149.71492 3.281 173.522827 3.37 321.123108 12.604 365.112854 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141953 PEPMASS=365.113 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=MCE-DRUG NAME=10-Hydroxycamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=HAWSQZCWOQZXHI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141953 SCANS=12229 57.033535 18.533001 173.529037 3.691 184.0634 25.677999 185.070847 4.861 197.071289 9.967 222.092499 3.269 235.087219 5.043 236.094833 42.785 237.102615 18.114 262.074005 4.851 263.082703 3.179 264.089752 28.358999 265.097473 58.924999 275.11792 6.235 277.132965 3.282 291.111694 3.126 292.085205 3.468 293.12912 15.002 303.113312 3.479 321.123566 100.0 365.114441 6.215 END IONS BEGIN IONS TITLE=CCMSLIB00010141954 PEPMASS=391.147 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=MCE-DRUG NAME=Regadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 INCHIAUX=LZPZPHGJDAGEJZ-AKAIJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141954 SCANS=12230 40.018238 0.265 42.03392 0.177 43.029167 0.411 45.033539 0.445 52.018265 0.188 53.013477 0.427 53.997456 0.331 55.017906 1.185 55.029114 1.124 56.01313 0.304 56.049541 1.171 57.033443 1.547 57.044785 2.367 57.069721 0.318 58.028786 4.725 59.060379 0.293 64.776543 0.227 65.013428 1.22 65.038582 3.471 66.021217 0.291 66.033859 1.521 67.029083 0.324 67.041679 0.421 68.0131 1.63 68.024292 1.575 69.008331 0.357 69.03347 0.669 69.044731 2.492 70.028755 0.545 71.01268 0.592 71.085281 0.37 73.028427 0.449 80.024323 4.664 81.008316 0.91 81.032135 0.168 81.0448 0.43 82.02874 8.023 83.060379 1.912 85.028252 0.686 91.01651 0.27 92.02433 2.115 93.033012 0.789 93.044807 0.169 94.039993 0.91 95.02401 3.564 106.040108 0.139 107.035255 11.253 108.019241 0.622 108.043053 0.68 108.055664 0.7 109.039673 1.441 109.050903 1.065 111.044067 0.492 115.038551 0.346 118.027428 2.954 118.040146 0.143 119.035255 1.959 120.019279 0.236 120.055695 0.213 121.028381 0.931 121.039589 0.499 121.051033 0.246 126.0662 1.888 130.040054 0.352 131.035431 0.196 133.049973 0.281 134.040222 0.369 134.04335 0.271 134.046173 59.596001 134.052139 0.432 135.030197 6.79 135.054001 1.969 137.045883 0.301 146.046158 0.222 147.066574 0.428 148.061874 0.658 149.023285 5.74 149.715469 0.692 149.718109 0.381 151.072845 0.919 152.056732 18.83 156.030518 0.328 157.05098 0.381 158.046234 0.948 159.030319 0.383 160.025574 0.242 160.061783 0.285 161.057098 4.9 163.072922 0.161 165.070084 0.165 166.077805 0.184 167.034164 0.353 172.061752 0.164 173.057297 0.418 173.069885 0.173 173.520508 0.31 173.52417 0.431 173.527328 0.459 174.077621 1.242 175.072876 0.795 176.0681 0.462 177.052155 2.922 178.083725 0.603 179.067688 0.158 183.041595 1.607 184.025635 0.533 185.057236 3.628 186.041168 0.52 187.072571 0.208 190.08371 2.005 200.0681 4.182 201.052094 8.195 202.08371 18.063 203.067871 1.04 210.052551 0.371 211.036545 4.321 212.068146 0.285 214.084274 0.431 215.067917 0.231 228.049606 0.238 228.058044 0.437 228.06311 35.278999 228.076187 0.167 229.047195 0.3 230.078888 0.134 241.094727 0.238 242.078796 2.926 259.084442 0.292 259.089081 0.739 259.092773 0.638 259.105225 100.0 259.121399 0.561 259.167908 0.25 391.14856 2.188 END IONS BEGIN IONS TITLE=CCMSLIB00010141955 PEPMASS=391.147 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=MCE-DRUG NAME=Regadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 INCHIAUX=LZPZPHGJDAGEJZ-AKAIJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141955 SCANS=12231 45.033539 1.004 55.017906 2.674 56.049572 0.641 57.033443 3.489 57.069721 0.718 58.028709 1.095 69.03347 1.508 69.044746 0.927 71.01268 1.334 71.085281 0.834 73.028427 1.012 82.028702 5.148 83.060394 1.62 85.028252 1.547 95.02404 0.78 109.039711 1.229 115.038551 0.78 126.066292 1.466 133.049362 0.634 134.046173 9.66 135.030273 1.989 149.023148 4.37 149.719101 0.632 151.072952 1.025 152.056702 6.147 161.057129 3.357 167.034164 0.797 173.52005 0.699 173.527328 1.036 174.077637 0.86 177.052185 2.114 185.057312 2.278 190.083786 1.769 200.06813 2.888 201.052002 6.01 202.083755 16.813 203.067871 1.281 211.036423 1.859 214.084869 0.704 228.063141 32.890999 242.078781 3.479 259.105286 100.0 259.167908 0.564 391.14856 4.934 END IONS BEGIN IONS TITLE=CCMSLIB00010141956 PEPMASS=391.147 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=MCE-DRUG NAME=Regadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 INCHIAUX=LZPZPHGJDAGEJZ-AKAIJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141956 SCANS=12232 45.033539 3.053 55.017906 8.129 56.049572 1.948 57.03355 10.608 58.028709 3.33 69.03347 4.586 69.044746 2.82 71.01268 4.057 73.028427 3.076 82.028702 15.652 83.060394 4.925 85.028419 4.703 95.02404 2.372 109.039711 3.737 126.066292 4.458 134.046173 29.368999 135.030273 6.047 149.023376 11.961 151.072952 3.115 152.056702 18.688 161.057129 10.205 174.077637 2.616 177.052185 6.429 185.057312 6.927 190.083786 5.38 200.06813 8.781 201.052002 18.274 202.083771 51.118 203.067871 3.894 211.036423 5.653 214.084869 2.14 228.063126 100.0 242.078781 10.576 259.105225 36.313 END IONS BEGIN IONS TITLE=CCMSLIB00010141957 PEPMASS=391.147 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=MCE-DRUG NAME=Regadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 INCHIAUX=LZPZPHGJDAGEJZ-AKAIJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141957 SCANS=12233 57.033173 1.345 57.069641 0.718 71.085289 0.593 85.027969 0.904 115.038551 0.78 133.049362 0.634 149.022949 4.37 173.52005 0.699 202.083511 1.391 228.06337 2.906 242.078812 0.701 259.105225 100.0 259.167908 0.564 END IONS BEGIN IONS TITLE=CCMSLIB00010141958 PEPMASS=391.147 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=MCE-DRUG NAME=Regadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 INCHIAUX=LZPZPHGJDAGEJZ-AKAIJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141958 SCANS=12234 57.069817 0.817 71.085281 1.1 149.023117 5.686 149.719101 0.833 167.034164 1.052 173.527328 1.366 259.105377 100.0 391.14856 6.509 END IONS BEGIN IONS TITLE=CCMSLIB00010141959 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141959 SCANS=12235 40.763218 0.03 41.267567 0.152 41.519531 0.032 41.771667 0.216 42.033932 0.039 50.015171 0.336 51.022991 0.409 52.030842 0.066 53.038647 0.053 56.049541 0.04 62.01516 0.069 63.022964 0.956 65.038605 0.999 67.017822 0.264 68.04953 0.109 74.015121 1.046 75.022949 0.664 76.030777 0.945 77.038597 0.792 78.046417 1.041 83.060417 0.32 84.068222 0.537 85.007317 0.041 86.015129 0.286 87.022949 1.545 88.030769 0.141 89.038597 0.978 91.054253 0.279 95.049179 0.665 98.015152 1.619 99.022964 0.735 99.091743 0.052 100.030777 0.455 101.038628 0.067 102.04644 1.868 102.048561 0.033 105.0448 0.108 109.007317 0.091 110.01516 0.55 111.022964 1.097 111.091667 0.332 112.030769 0.063 113.038605 0.76 113.107201 0.131 115.054283 4.14 115.057892 0.051 119.049179 0.066 119.999512 0.072 121.007309 0.186 122.015152 0.458 123.022987 0.34 124.030815 0.296 125.03862 0.574 126.046448 3.432 127.054352 0.14 128.062119 6.005 128.064255 0.066 129.044678 0.044 129.102249 0.461 133.007339 0.039 134.015182 0.101 135.022995 0.258 136.030853 0.085 137.038651 0.673 138.046478 0.097 139.051208 0.031 139.054306 3.33 139.057327 0.041 140.062195 0.091 141.069977 3.856 141.076431 0.034 143.049286 0.061 145.064804 0.255 149.038681 0.549 149.701416 0.032 149.709351 0.049 149.714035 0.099 149.716583 0.166 149.72229 0.054 150.039291 0.044 150.046478 7.864 150.053467 0.067 151.050613 0.034 151.054337 3.931 152.04686 0.031 152.050583 0.08 152.052704 0.091 152.054855 0.3 152.062119 39.030998 152.064651 0.161 152.069122 0.296 152.071442 0.139 152.073593 0.067 152.075714 0.061 152.079514 0.036 152.081802 0.031 152.083878 0.032 153.06543 0.04 155.06044 0.123 161.038681 2.176 162.042404 0.036 162.046509 3.132 163.043884 0.034 163.046143 0.09 163.054306 12.267 163.062286 0.076 164.054138 0.054 164.06218 9.791 164.070343 0.072 165.03862 0.043 165.052521 0.05 165.054916 0.049 165.057114 0.076 165.059387 0.152 165.062164 0.422 165.070038 58.422001 165.078262 0.361 165.080582 0.12 165.082993 0.072 165.085144 0.046 165.094604 0.031 165.099335 0.03 166.073608 0.066 166.077927 11.316 166.086197 0.077 167.04248 0.14 167.04953 0.032 167.052261 0.399 167.059372 0.242 167.063095 0.071 167.068604 0.07 167.073624 0.774 167.07782 0.707 167.081406 0.034 167.085709 100.0 167.090271 0.127 167.093994 0.7 167.096375 0.278 167.099091 0.137 167.106049 0.061 167.112106 0.403 167.119141 0.474 167.123077 0.031 167.128235 0.138 167.138489 0.115 168.05719 0.748 168.080856 0.042 168.08931 0.096 169.065033 1.919 173.516876 0.099 173.519379 0.141 173.522049 0.11 173.52388 0.154 173.527008 0.049 173.529541 0.125 179.060883 0.082 180.080933 0.113 181.088669 0.061 182.096741 0.051 196.075607 0.033 208.075958 0.107 209.083755 0.068 210.091537 0.128 211.099335 0.068 226.086472 0.143 236.071213 0.034 254.081512 0.064 268.097107 0.084 269.10495 0.139 283.071838 0.041 297.195984 0.072 315.098511 0.478 443.195221 0.292 611.289673 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010141960 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141960 SCANS=12236 41.770023 0.148 41.771832 0.262 83.060501 0.199 111.09153 0.479 113.107201 0.214 128.06218 0.175 129.102173 0.755 141.070251 0.225 149.712067 0.133 152.062332 12.041 165.070282 13.398 166.078186 4.338 167.04248 0.228 167.052261 0.653 167.059433 0.395 167.069092 0.115 167.073318 1.267 167.08577 100.0 167.112335 0.66 167.119141 0.776 167.128235 0.226 167.138489 0.188 168.089508 0.131 169.065262 0.713 173.516876 0.162 173.519379 0.23 173.529541 0.204 179.060883 0.134 269.105042 0.158 297.195984 0.118 315.099213 0.782 443.195221 0.478 611.289673 0.155 END IONS BEGIN IONS TITLE=CCMSLIB00010141961 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141961 SCANS=12237 41.770344 0.19 41.772423 0.144 83.060532 0.3 111.091728 0.194 128.06218 0.264 141.070251 0.34 152.062317 18.209999 165.070251 20.261 166.078171 6.56 167.0522 0.779 167.060257 0.523 167.069092 0.174 167.073318 1.915 167.085922 100.0 167.112564 0.456 167.119232 0.63 167.128555 0.211 169.065262 1.079 173.519867 0.348 179.060883 0.203 269.105042 0.239 315.0979 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010141962 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141962 SCANS=12238 41.769974 0.148 41.772259 0.262 83.06044 0.111 111.091507 0.479 113.107201 0.214 129.102127 0.755 152.062454 0.426 165.070496 1.015 166.078369 0.234 167.042297 0.228 167.052261 0.653 167.059067 0.395 167.085693 100.0 167.112228 0.66 167.119095 0.776 167.128143 0.226 167.138199 0.188 168.089478 0.13 173.518967 0.215 173.529541 0.204 315.099213 0.782 END IONS BEGIN IONS TITLE=CCMSLIB00010141963 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141963 SCANS=12239 41.770084 0.144 41.772209 0.249 111.091438 0.205 129.102234 0.696 149.712067 0.165 152.062485 0.155 165.070786 0.349 167.042755 0.197 167.052322 0.692 167.059052 0.466 167.085754 100.0 167.11235 0.619 167.119125 0.759 167.128113 0.231 167.13884 0.188 168.089539 0.163 173.516876 0.202 173.519287 0.257 297.195984 0.147 315.099823 0.302 443.195221 0.593 611.289673 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010141964 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141964 SCANS=12240 41.770344 0.19 41.772423 0.144 83.060532 0.3 111.091728 0.194 128.06218 0.264 141.070251 0.34 152.062347 18.209999 165.070267 20.261 166.078201 6.56 167.0522 0.779 167.060257 0.523 167.073318 1.915 167.085938 100.0 167.112564 0.456 167.119232 0.63 167.128555 0.211 169.065262 1.079 173.520706 0.348 179.060883 0.203 269.105042 0.239 315.0979 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010141965 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141965 SCANS=12241 41.769974 0.148 41.772259 0.262 83.06044 0.111 111.091507 0.479 113.107201 0.214 129.102127 0.755 152.062454 0.426 165.070496 1.015 166.078369 0.234 167.042297 0.228 167.052261 0.653 167.059067 0.395 167.085693 100.0 167.112228 0.66 167.119095 0.776 167.128143 0.226 167.138199 0.188 168.089478 0.13 173.518967 0.215 315.099213 0.782 END IONS BEGIN IONS TITLE=CCMSLIB00010141966 PEPMASS=611.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=manidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141966 SCANS=12242 41.770084 0.144 41.772209 0.249 111.091438 0.205 129.102203 0.696 149.712067 0.165 152.062485 0.155 165.070786 0.349 167.042755 0.197 167.052322 0.692 167.059052 0.466 167.085754 100.0 167.11235 0.619 167.119125 0.759 167.128113 0.231 167.13884 0.188 168.089539 0.163 173.519287 0.257 297.195984 0.147 315.099823 0.302 443.195221 0.593 611.289673 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010141967 PEPMASS=615.075 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=MCE-DRUG NAME=Lifitegrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 INCHIAUX=JFOZKMSJYSPYLN-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141967 SCANS=12243 51.022984 1.459 55.01783 0.395 63.022903 24.714001 65.038559 0.506 75.023064 0.299 77.038559 1.369 79.054222 0.564 89.038513 74.950996 89.040985 0.968 95.049133 1.869 102.046387 1.914 103.054207 0.519 105.044693 0.308 107.049118 9.166 109.064857 0.478 115.054131 0.34 117.033455 6.543 128.049484 1.058 129.0448 0.324 129.057266 0.584 130.065155 3.599 135.044037 7.61 136.007477 1.575 137.015305 1.046 137.059692 0.355 145.019638 0.243 145.028427 100.0 145.031464 0.611 145.034363 0.822 145.036133 0.306 145.039597 28.813999 149.713455 0.561 149.716202 2.138 152.062042 1.564 153.065445 1.73 154.068756 0.601 163.018417 1.249 164.026276 4.994 165.034119 7.131 165.070038 1.223 166.07338 2.101 166.077774 0.367 167.076752 0.97 167.081268 0.398 167.085648 3.673 168.088974 4.482 169.092438 1.65 171.984146 0.523 172.992172 1.107 173.515701 0.836 173.520828 0.395 173.523849 1.562 173.525772 1.27 182.976532 0.418 184.979523 0.47 192.02121 1.748 196.979858 0.375 197.987335 0.366 198.971313 0.774 198.995178 1.295 200.003036 4.192 225.982315 1.7 227.12793 0.323 227.998108 18.173 270.170288 0.578 372.019165 10.217 425.0513 0.697 453.043091 0.794 END IONS BEGIN IONS TITLE=CCMSLIB00010141968 PEPMASS=615.075 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=MCE-DRUG NAME=Lifitegrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 INCHIAUX=JFOZKMSJYSPYLN-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141968 SCANS=12244 89.038345 4.2 107.049004 1.971 135.0439 2.093 145.028381 100.0 145.039581 6.869 149.715942 0.718 167.085815 1.419 168.088898 2.081 169.09256 0.876 173.515701 0.891 225.982559 1.039 227.998306 9.641 270.170288 0.616 372.019592 10.886 425.0513 0.743 453.043091 0.846 END IONS BEGIN IONS TITLE=CCMSLIB00010141969 PEPMASS=615.075 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=MCE-DRUG NAME=Lifitegrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 INCHIAUX=JFOZKMSJYSPYLN-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141969 SCANS=12245 145.028549 100.0 167.086075 2.859 168.089096 3.874 169.09256 1.765 225.982498 1.426 227.998306 19.423 270.170288 1.242 372.019348 21.934 END IONS BEGIN IONS TITLE=CCMSLIB00010141970 PEPMASS=615.075 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=MCE-DRUG NAME=Lifitegrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 INCHIAUX=JFOZKMSJYSPYLN-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141970 SCANS=12246 89.038345 4.2 107.049004 1.971 135.0439 2.093 145.028305 100.0 145.039581 6.869 149.715744 0.718 168.088623 1.316 225.98259 1.039 227.998566 1.431 END IONS BEGIN IONS TITLE=CCMSLIB00010141971 PEPMASS=615.075 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=MCE-DRUG NAME=Lifitegrast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4cc5c(cco5)cc4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 INCHIAUX=JFOZKMSJYSPYLN-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141971 SCANS=12247 145.028366 100.0 149.716156 2.408 167.085495 3.726 168.088898 7.09 173.515701 3.036 227.99826 28.469999 372.020081 17.509001 425.0513 2.53 453.043091 2.884 END IONS BEGIN IONS TITLE=CCMSLIB00010141972 PEPMASS=183.094 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=MCE-DRUG NAME=L-EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@](N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 INCHIAUX=VLCYCQAOQCDTCN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141972 SCANS=12248 41.026096 0.39 41.038654 0.452 41.517372 0.134 42.033909 2.01 42.046505 0.03 43.04174 1.576 43.054291 0.176 44.049553 0.044 44.979416 0.053 46.99498 0.183 47.012859 0.025 47.029228 0.599 48.024464 0.519 50.015152 0.037 51.00415 4.695 51.02298 0.55 52.018227 0.051 52.030811 0.032 53.038624 9.572 53.04118 0.063 54.033882 2.587 54.937504 0.366 55.054249 0.519 56.049541 0.047 57.013554 0.11 58.021416 0.039 59.029182 0.817 59.930206 0.063 60.024426 0.233 61.010567 0.112 62.01841 0.15 62.989826 0.322 63.997669 0.102 65.019806 0.026 66.014984 0.51 67.041656 0.736 68.049484 4.148 68.051643 0.039 68.962502 0.027 69.057297 6.295 69.059525 0.074 70.065109 6.634 70.067398 0.076 70.071884 0.066 70.941765 0.062 71.029167 0.173 71.048965 0.059 71.940208 0.095 72.024384 0.217 73.044792 10.973 73.047226 0.132 73.049507 0.105 73.051949 0.122 74.040031 0.122 77.019714 0.357 78.015007 2.267 78.033859 0.049 79.021088 0.575 80.030563 0.256 80.046654 0.046 80.049461 17.681 80.05162 0.23 80.054474 0.151 80.057701 0.147 82.065018 0.052 83.029167 0.246 85.032234 0.383 91.035393 0.125 92.030708 0.076 96.044418 0.082 98.04007 0.706 98.060081 0.119 100.051819 0.028 100.055702 8.852 100.059288 0.093 100.062393 0.073 103.035477 0.065 105.482605 0.053 106.975945 0.216 113.988503 0.096 114.487724 0.333 114.913864 0.025 115.477341 0.073 115.912338 0.045 115.981201 0.71 117.474907 0.058 118.046333 0.533 118.967194 0.066 120.035553 0.027 120.038094 0.034 120.042519 0.036 120.04657 0.05 120.049606 0.052 120.052559 0.155 120.056801 0.526 120.059189 0.044 120.061935 100.0 120.064041 0.248 120.066505 0.838 120.069824 0.749 120.073425 0.087 120.0774 0.441 120.082016 0.334 120.08799 0.175 120.093468 0.084 122.077477 0.204 122.993713 0.113 123.492912 1.311 124.98658 0.032 130.046158 0.041 132.924469 0.048 132.951492 0.098 133.922913 0.078 134.930801 0.082 135.001144 0.083 136.977875 0.062 137.08873 0.03 138.072556 0.073 143.990143 0.164 144.489624 0.225 145.983185 0.192 147.072952 0.171 148.057236 0.029 148.95575 0.067 149.715256 0.081 149.954361 0.122 152.94136 0.07 153.494827 0.251 165.083633 3.166 166.025009 0.097 166.034454 0.329 166.041245 0.234 166.047501 0.027 166.05011 0.038 166.054626 0.093 166.057053 0.143 166.061066 0.346 166.067612 56.071999 166.075867 0.394 166.078354 0.111 166.082886 0.101 166.085541 0.031 166.093872 0.353 166.100555 0.419 166.110352 0.148 166.118927 0.078 166.966446 0.099 167.96524 0.054 173.521729 0.051 173.524033 0.035 183.09433 7.841 END IONS BEGIN IONS TITLE=CCMSLIB00010141973 PEPMASS=183.094 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=MCE-DRUG NAME=L-EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@](N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 INCHIAUX=VLCYCQAOQCDTCN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141973 SCANS=12249 41.038548 0.451 41.515545 0.164 41.517773 0.217 42.033779 1.816 43.041607 0.195 43.05418 0.232 46.994938 0.347 47.02911 0.108 48.024323 0.416 51.004021 0.533 53.038486 5.41 53.041363 0.119 54.033768 0.426 54.937405 0.157 55.054134 0.985 59.029037 0.714 59.930161 0.12 60.024292 0.272 61.010509 0.213 62.018356 0.284 62.989738 0.597 63.997654 0.194 66.014832 0.354 67.041519 0.285 68.049332 0.632 69.057137 4.547 70.064941 6.547 70.071884 0.126 71.048866 0.111 72.0242 0.152 73.044624 13.235 73.049507 0.2 73.051949 0.232 74.039871 0.151 77.019539 0.433 78.014816 0.922 79.021042 1.092 80.030472 0.486 80.049286 16.809 80.054741 0.287 80.057701 0.279 82.065018 0.098 83.029053 0.249 85.03199 0.161 91.035164 0.173 98.039917 0.694 98.06002 0.227 100.055542 12.647 100.062393 0.139 105.482605 0.1 113.988541 0.181 114.48774 0.632 115.98114 0.288 117.475182 0.109 118.046196 0.781 118.967194 0.126 120.050781 0.22 120.061829 85.480003 120.070312 1.421 120.077408 0.838 120.081955 0.633 120.088127 0.332 120.093468 0.16 122.077477 0.388 122.993713 0.214 123.492897 2.488 133.922928 0.097 135.001144 0.157 136.977875 0.117 138.072556 0.139 143.990143 0.312 144.489624 0.427 145.983185 0.364 147.073044 0.108 148.955688 0.127 149.954468 0.231 153.494827 0.476 165.083664 5.773 166.025009 0.184 166.034454 0.625 166.041245 0.445 166.067612 100.0 166.093994 0.67 166.100555 0.795 166.110352 0.28 166.118927 0.149 166.966446 0.187 167.96524 0.103 173.521042 0.096 183.09433 14.886 END IONS BEGIN IONS TITLE=CCMSLIB00010141974 PEPMASS=183.094 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=MCE-DRUG NAME=L-EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@](N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 INCHIAUX=VLCYCQAOQCDTCN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141974 SCANS=12250 41.038548 0.527 42.033779 2.125 43.041607 0.228 43.05418 0.271 46.994938 0.405 47.02911 0.126 48.024323 0.487 51.004021 0.624 53.038486 6.329 53.041363 0.139 54.033768 0.498 54.937405 0.183 55.054134 1.152 59.029037 0.836 59.930161 0.141 60.024292 0.318 61.010509 0.249 62.018356 0.332 62.989738 0.699 63.997654 0.227 66.014832 0.414 67.041519 0.334 68.049332 0.74 69.057137 5.319 70.064941 7.659 70.071884 0.147 71.048866 0.13 72.0242 0.178 73.044624 15.483 73.049507 0.234 73.051949 0.271 74.039871 0.176 77.019539 0.507 78.014816 1.079 79.02108 0.404 80.030472 0.568 80.049286 19.664 80.054741 0.336 80.057701 0.327 82.065018 0.114 83.029053 0.291 85.03199 0.189 91.035164 0.203 98.039917 0.812 98.06002 0.265 100.055542 14.795 100.062393 0.163 115.981094 0.337 117.475182 0.128 118.046196 0.914 120.061806 100.0 120.070259 1.545 120.077423 0.981 120.08181 0.741 120.088097 0.388 120.093552 0.184 133.922928 0.114 173.521042 0.112 END IONS BEGIN IONS TITLE=CCMSLIB00010141975 PEPMASS=183.094 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=MCE-DRUG NAME=L-EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@](N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 INCHIAUX=VLCYCQAOQCDTCN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141975 SCANS=12251 41.515545 0.164 41.517784 0.217 79.021042 0.761 105.482605 0.1 113.988541 0.181 114.48774 0.632 120.061859 44.584999 120.070152 0.739 120.077454 0.383 120.082115 0.388 122.077461 0.298 122.993759 0.155 123.492897 1.182 136.977875 0.117 143.990158 0.312 144.489624 0.427 145.983139 0.364 148.95578 0.115 149.954559 0.231 153.494797 0.476 165.083679 5.773 166.024933 0.184 166.03447 0.625 166.041306 0.445 166.067627 100.0 166.09407 0.67 166.10054 0.795 166.11026 0.28 166.118973 0.146 183.09433 14.886 END IONS BEGIN IONS TITLE=CCMSLIB00010141976 PEPMASS=183.094 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=MCE-DRUG NAME=L-EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@](N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1 INCHIAUX=VLCYCQAOQCDTCN-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141976 SCANS=12252 41.515545 0.162 41.517757 0.255 62.018364 0.138 79.021027 1.354 115.981194 0.307 118.967194 0.156 120.050781 0.273 120.061829 100.0 120.070442 1.762 120.07737 0.978 120.082008 0.776 120.088158 0.372 120.093384 0.198 122.077492 0.481 122.993675 0.265 123.492897 3.085 135.001144 0.195 138.072556 0.173 143.990082 0.141 145.983261 0.307 147.073044 0.134 148.955612 0.158 149.954376 0.282 153.494888 0.268 165.083633 4.844 166.025101 0.177 166.034439 0.606 166.041168 0.372 166.067581 97.504997 166.093903 0.699 166.100571 0.783 166.110474 0.248 166.118881 0.184 166.966446 0.232 167.96524 0.127 183.09433 5.307 END IONS BEGIN IONS TITLE=CCMSLIB00010141977 PEPMASS=307.096 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=MCE-DRUG NAME=STA-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1 INCHI=InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3 INCHIAUX=ZAWXOCUFQSQDJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141977 SCANS=12253 54.033619 8.827 56.964752 100.0 61.010258 2.31 74.015121 1.731 74.975296 1.898 75.022881 1.286 76.030785 1.628 77.038643 0.927 78.046394 1.694 79.020874 5.141 86.97538 1.256 87.022896 1.711 87.929085 1.394 88.936676 4.204 95.049202 1.035 98.015114 2.697 99.022934 1.57 100.030823 0.852 102.046387 2.784 111.022919 1.439 115.05439 0.865 116.004936 1.663 118.947411 1.161 119.012825 0.943 121.028435 1.362 123.022995 0.857 125.038643 1.019 126.046371 4.599 127.054237 3.628 128.062088 1.136 134.978668 31.663 139.054306 1.334 141.069855 2.761 145.064819 3.621 149.715759 4.984 149.718018 1.509 150.046478 5.066 151.054245 4.623 152.062088 58.705002 152.989151 18.893 153.069901 11.416 155.049271 1.035 155.06041 2.061 159.08046 2.777 161.038589 1.352 162.046509 1.677 163.054245 1.862 165.070038 1.14 169.064804 4.709 169.076187 2.147 171.026398 4.075 173.52153 1.011 173.523148 1.948 173.52533 2.132 179.060699 1.184 181.064926 23.1 187.054367 3.077 189.069992 7.791 190.078003 3.147 202.07782 2.535 203.085602 0.843 205.10144 1.861 208.035767 3.87 208.07608 2.818 209.059921 96.361 210.037659 1.005 211.054504 1.907 212.062088 0.924 213.070175 7.448 214.078003 1.351 215.085831 9.855 216.068558 0.892 217.040802 4.03 217.065094 0.862 218.073013 9.626 233.096954 2.397 237.054886 61.141998 237.065918 1.069 237.091263 1.126 243.080627 1.184 245.060013 1.555 246.06839 2.747 247.042847 43.896999 247.544434 8.775 256.048004 30.103001 256.549622 6.115 258.551056 3.863 261.090973 4.381 263.0755 5.272 268.041168 3.557 268.542786 1.847 271.0755 1.141 274.063171 0.863 277.045074 36.695 277.546722 10.228 279.102539 2.881 288.552673 2.005 289.086365 27.913 295.055756 2.245 307.055481 1.789 307.097473 57.18 END IONS BEGIN IONS TITLE=CCMSLIB00010141978 PEPMASS=307.096 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=MCE-DRUG NAME=STA-21 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1 INCHI=InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3 INCHIAUX=ZAWXOCUFQSQDJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141978 SCANS=12254 54.033588 15.437 56.96455 80.338997 61.010258 4.04 74.975235 3.32 79.020874 8.991 88.936432 7.352 116.004936 2.908 134.978485 47.061001 152.98912 33.041 169.064575 6.767 171.026398 7.127 173.526413 3.729 190.078308 3.478 202.077881 4.434 208.035767 6.768 209.059952 69.132004 215.085907 6.478 217.040802 7.049 218.073425 7.449 233.097153 4.192 237.054962 51.306 246.069138 4.805 247.042847 76.771004 247.544434 15.347 256.048004 52.646 256.549622 10.694 258.551056 6.756 261.090942 7.662 263.0755 9.22 268.041168 6.221 268.542786 3.231 277.045074 64.175003 277.546722 17.886999 279.102539 5.038 288.552673 3.506 289.086609 19.733999 295.055756 3.926 307.055481 3.129 307.097473 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141979 PEPMASS=307.096 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=MCE-DRUG NAME=STA-21 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1 INCHI=InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3 INCHIAUX=ZAWXOCUFQSQDJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141979 SCANS=12255 54.033607 19.215 56.964565 100.0 74.975235 4.133 79.020874 7.329 88.936417 9.151 134.978577 39.709 152.989243 29.099001 169.064575 8.423 171.026489 8.872 190.078308 4.33 202.077881 5.519 209.060028 86.050003 215.085907 8.064 218.073425 9.272 233.097153 5.218 237.055099 35.396999 246.069138 5.981 261.091064 6.586 263.076447 5.937 289.086945 5.78 END IONS BEGIN IONS TITLE=CCMSLIB00010141980 PEPMASS=307.096 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=MCE-DRUG NAME=STA-21 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1 INCHI=InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3 INCHIAUX=ZAWXOCUFQSQDJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141980 SCANS=12256 79.020905 6.386 152.988861 3.072 173.526413 3.729 247.042847 76.771004 247.544434 15.347 256.048004 52.646 256.549622 10.694 258.551056 6.756 268.041168 6.221 268.542786 3.231 277.045074 64.175003 277.546722 17.886999 288.552673 3.506 307.055481 3.129 307.097473 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010141981 PEPMASS=307.096 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=MCE-DRUG NAME=STA-21 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1 INCHI=InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3 INCHIAUX=ZAWXOCUFQSQDJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141981 SCANS=12257 54.033543 12.485 56.964527 95.643997 61.010258 7.875 79.020859 17.525 88.936455 6.901 116.004936 5.668 134.978424 91.726997 152.989059 64.400002 169.064575 10.699 171.026291 10.558 208.035767 13.192 209.059692 44.476002 217.040802 13.739 237.054886 100.0 261.090851 14.934 263.075012 17.969999 279.102539 9.82 289.086517 38.463001 295.055756 7.653 307.097412 27.447001 END IONS BEGIN IONS TITLE=CCMSLIB00010141982 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141982 SCANS=12258 41.026089 0.134 41.038666 1.313 42.033905 15.342 44.04945 7.599 44.979416 0.365 50.015221 0.123 51.022976 0.594 52.030788 1.237 53.038628 4.47 54.033863 0.803 54.046444 0.528 55.041656 1.316 55.054264 2.636 56.049507 0.499 58.064987 1.477 65.038574 0.717 67.041649 0.91 67.054214 3.202 68.049454 6.725 68.979309 0.181 69.057236 0.327 69.069885 0.709 70.064941 1.755 74.930771 0.337 77.038589 0.567 78.033821 0.721 79.041634 2.669 79.054199 4.261 80.049469 13.632 80.051598 0.211 81.057297 14.098 81.059425 0.179 82.064995 7.188 87.022957 0.134 91.054054 0.867 92.049469 0.19 93.05732 0.493 94.065117 22.201 94.067909 0.245 95.049149 0.841 95.072929 0.124 96.04438 1.327 96.071747 0.145 96.074997 0.165 96.077057 0.265 96.080719 100.0 96.083946 0.982 96.087166 0.689 96.091454 0.726 96.094742 0.545 97.010597 1.765 97.088501 6.923 98.01519 0.115 98.096222 0.558 102.04644 0.195 105.044685 0.154 105.069939 0.245 108.080521 0.262 110.989944 0.235 111.026337 0.459 113.00544 0.291 115.054176 1.241 117.069847 0.832 122.015175 0.116 123.026154 0.873 126.046387 0.202 128.062286 0.286 129.069809 1.854 135.026505 0.381 139.054245 0.316 141.069885 4.462 149.707962 0.257 149.710007 0.232 149.715332 0.519 149.717621 0.37 149.724625 0.259 150.046432 0.836 151.054214 0.173 152.062073 1.342 153.069977 0.494 155.085617 1.073 163.05423 0.317 164.062088 0.898 165.070084 0.687 169.064957 0.204 171.026474 0.824 173.520889 0.327 173.522781 0.313 173.524811 0.326 176.062149 0.871 177.069977 0.21 178.078125 0.943 179.085892 0.656 181.088593 0.149 184.034286 3.215 185.042206 1.742 187.054352 0.191 188.062134 0.418 189.069977 1.935 190.077957 1.223 191.085724 0.478 196.112213 0.346 197.042175 3.755 198.046219 0.14 198.127792 0.325 200.06221 0.837 201.070099 0.757 202.077911 3.464 203.085922 0.961 204.093948 0.29 205.101669 1.397 206.109695 0.395 208.034225 0.35 209.042404 0.564 210.050217 0.614 211.057983 0.562 213.037155 9.081 213.070129 0.555 214.077789 0.134 215.0858 1.375 216.093353 0.493 219.026184 0.12 220.034348 0.222 221.042206 4.384 222.050766 0.537 223.058319 0.518 224.065903 0.34 226.077896 0.161 234.050339 1.625 235.058487 0.392 237.037354 0.308 237.073334 0.271 249.074036 0.85 250.045578 0.698 310.126312 37.522999 310.209564 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010141983 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141983 SCANS=12259 42.033791 2.001 44.049423 12.676 54.033817 0.409 55.041561 1.795 55.054153 0.797 58.064987 2.464 67.041588 0.403 67.054016 0.865 68.049309 3.48 69.057236 0.545 70.064941 2.927 74.930771 0.562 79.054054 2.931 80.049332 0.813 81.057137 2.856 82.064934 11.991 91.054031 1.446 94.064957 5.06 95.049141 0.407 96.080574 100.0 96.087189 1.149 96.091583 1.211 96.094742 0.909 97.01049 2.769 97.088425 11.548 98.096222 0.931 105.069939 0.409 108.080521 0.436 110.989944 0.392 111.026337 0.765 113.00544 0.485 115.054123 0.944 117.069847 1.388 123.026154 1.457 128.062286 0.477 129.069809 3.092 135.026505 0.636 141.069901 1.939 152.062302 0.389 153.070114 0.637 155.085617 1.79 165.07019 1.114 173.520203 0.546 178.078125 1.573 179.085892 1.094 184.034363 2.351 185.042358 2.906 190.077957 2.041 191.085724 0.798 197.042358 3.559 198.127792 0.542 202.07782 0.654 203.086029 1.603 204.093948 0.484 205.101715 2.33 206.109695 0.658 209.042404 0.942 210.050217 1.024 211.057983 0.937 213.037521 5.555 215.085846 1.078 216.093353 0.822 221.042389 2.269 222.050766 0.895 223.058487 0.863 224.065903 0.567 234.050339 2.71 235.058487 0.654 237.037354 0.513 237.073334 0.451 249.074036 1.419 250.045578 1.165 310.126312 62.591999 310.209564 0.448 END IONS BEGIN IONS TITLE=CCMSLIB00010141984 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141984 SCANS=12260 42.033787 3.167 44.049427 16.705999 54.033817 0.647 55.041538 2.841 55.054153 1.261 58.064987 3.9 67.041588 0.638 67.054092 1.368 68.049332 5.508 69.057236 0.863 70.064926 4.633 74.930771 0.89 79.054047 4.639 80.049332 1.287 81.057106 4.52 82.064926 18.979 91.054115 2.288 94.064949 8.009 95.049141 0.644 96.080605 100.0 96.087021 1.126 97.01049 4.383 97.088432 10.131 98.096069 0.863 110.989944 0.621 111.026352 1.211 115.0541 1.494 117.069839 2.197 123.0261 2.306 128.062286 0.756 129.069809 4.894 135.026489 1.007 141.069855 3.069 152.062302 0.616 153.070114 1.008 155.085648 2.833 165.069992 1.764 173.520523 0.864 178.078125 2.49 179.085876 1.731 184.0345 3.722 185.042358 4.599 190.077957 3.23 191.085724 1.263 197.042297 5.633 202.07782 1.036 203.086044 2.537 204.093933 0.766 205.101761 3.688 206.109695 1.042 209.042404 1.49 210.050217 1.621 211.058044 1.483 213.037506 8.303 215.08606 1.706 216.093353 1.3 221.04245 3.591 222.050491 1.417 223.058563 1.366 224.065887 0.897 234.050369 4.29 235.058289 0.879 237.037262 0.812 249.074356 0.703 250.045349 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141985 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141985 SCANS=12261 44.049274 1.572 96.080315 48.307999 96.08725 1.08 96.091354 1.031 97.08802 1.325 173.519775 0.689 310.126251 100.0 310.209564 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010141986 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141986 SCANS=12262 42.033798 0.901 44.049435 12.676 55.041603 0.861 58.064991 1.87 67.053909 0.595 68.049278 1.866 70.064957 2.799 79.054085 1.323 81.05722 1.03 82.064949 6.632 91.053833 0.608 94.064972 3.508 96.080627 100.0 96.087257 1.149 96.091705 1.211 96.094742 0.909 97.010483 1.786 97.088448 11.548 98.096313 0.931 105.069939 0.409 108.080521 0.436 111.026314 0.486 113.00544 0.485 115.054169 0.484 117.069862 0.641 123.026222 1.088 129.069809 1.492 135.02652 0.396 141.070023 0.579 155.085587 1.225 165.070648 0.507 173.520218 0.515 179.085907 0.443 184.033859 0.666 185.042358 1.28 197.04245 1.981 198.127792 0.542 203.085968 0.462 204.093964 0.455 205.101669 1.915 211.057907 0.727 213.037552 5.555 215.085297 0.415 221.042267 0.822 222.051147 0.675 223.058395 0.81 224.065918 0.418 234.050278 1.532 235.058655 0.654 237.03746 0.408 237.073334 0.451 249.073929 1.419 250.045761 1.165 310.127563 2.79 END IONS BEGIN IONS TITLE=CCMSLIB00010141987 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141987 SCANS=12263 42.033791 3.167 44.049423 16.705999 54.033817 0.647 55.041546 2.841 55.054153 1.261 58.064995 3.9 67.041588 0.638 67.054115 1.368 68.049332 5.508 69.057236 0.863 70.064934 4.633 74.930786 0.85 79.054031 4.639 80.049332 1.287 81.057098 4.52 82.064919 18.979 91.054108 2.288 94.064941 8.009 95.049141 0.644 96.080597 100.0 96.087021 1.126 97.010468 4.383 97.088432 10.131 98.096069 0.863 110.989944 0.621 111.026199 1.211 115.054123 1.494 117.069862 2.197 123.026176 2.306 128.062286 0.756 129.069824 4.894 135.026489 1.007 141.069855 3.069 152.062302 0.616 153.070114 1.008 155.085663 2.833 165.069763 1.764 173.520523 0.864 178.078064 2.49 179.085709 1.731 184.03447 3.722 185.042343 4.599 190.078003 3.23 191.085724 1.263 197.042328 5.633 202.077866 1.036 203.085938 2.537 204.093933 0.766 205.101898 3.688 206.109695 1.042 209.042282 1.49 210.050217 1.621 211.058044 1.483 213.03743 8.303 215.086105 1.706 216.093353 1.3 221.04245 3.591 222.050491 1.417 223.058304 1.366 224.065887 0.897 234.050293 4.29 235.058289 0.879 237.037262 0.812 249.074356 0.703 250.045288 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010141988 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141988 SCANS=12264 44.04924 1.572 96.080269 48.307999 96.08725 1.08 96.091354 1.031 97.08802 1.325 173.519775 0.689 310.12616 100.0 310.209564 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010141989 PEPMASS=310.126 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=MCE-DRUG NAME=ketotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141989 SCANS=12265 42.033791 0.901 44.049431 12.676 55.041569 0.861 58.06496 1.87 67.053909 0.595 68.049278 1.866 70.064964 2.799 79.054024 1.323 81.057198 1.03 82.064949 6.632 91.053833 0.608 94.064949 3.508 96.08062 100.0 96.087395 1.149 96.091705 1.211 96.094742 0.909 97.010498 1.786 97.088448 11.548 98.096329 0.931 105.069939 0.409 108.080521 0.436 111.026314 0.486 113.00544 0.485 115.054169 0.484 117.069862 0.641 123.026268 1.088 129.069809 1.492 135.02652 0.396 141.070023 0.579 155.085648 1.225 165.070648 0.507 179.085907 0.443 184.033859 0.666 185.042252 1.28 197.042374 1.981 198.127792 0.542 203.085968 0.462 204.093964 0.455 205.101837 1.915 211.057938 0.727 213.037476 5.555 215.085297 0.415 221.042496 0.822 222.051147 0.675 223.058212 0.81 224.065918 0.418 234.050461 1.532 235.058655 0.654 237.03746 0.408 237.073334 0.451 249.073807 1.419 250.045975 1.165 310.127441 2.79 END IONS BEGIN IONS TITLE=CCMSLIB00010141990 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141990 SCANS=12266 40.274178 0.158 41.038673 0.714 41.267494 0.154 41.77153 0.192 50.015179 0.361 50.785709 0.162 51.022991 1.938 52.0308 0.135 52.254684 0.207 53.038647 0.446 55.054298 1.946 57.06995 3.945 62.015118 0.114 63.022957 1.373 64.030731 0.193 65.038605 2.033 66.046455 0.189 67.054253 0.208 74.015121 1.235 75.022957 0.69 76.030777 1.117 77.038589 3.392 78.04644 1.345 79.054245 4.2 86.015114 0.339 87.022949 1.384 88.030731 0.152 89.038589 2.482 90.046425 3.156 91.05426 15.119 91.056763 0.184 92.062119 0.16 93.069931 1.843 95.049179 3.601 98.015152 1.642 99.022972 0.767 100.030777 0.475 102.046455 2.591 102.048508 0.096 103.05426 4.95 104.062119 0.155 105.044769 0.572 105.069923 16.497 105.07399 0.143 107.085579 0.332 109.007286 0.362 110.015144 0.491 111.022972 1.034 113.038612 1.037 115.054283 6.453 116.062103 0.588 117.069916 11.456 117.071999 0.154 118.077744 16.108 118.079826 0.233 118.082626 0.123 119.999512 0.123 121.00724 0.129 122.015152 1.134 123.022964 0.497 124.03083 0.329 125.038628 0.552 126.046471 4.838 127.054306 0.169 128.062164 6.35 129.069901 0.176 131.049225 1.563 131.085617 1.974 132.09346 1.899 133.101273 0.744 134.015198 0.099 135.02298 0.189 137.038651 0.748 138.046555 0.193 139.054306 3.9 140.062134 0.127 141.069992 4.031 143.049149 0.125 145.064911 0.201 145.101364 0.086 146.072708 10.876 149.038696 0.455 149.702454 0.09 149.709381 0.162 149.712112 0.189 149.714279 0.249 149.716599 0.334 149.719757 0.205 149.726074 0.143 150.046524 10.195 150.067657 1.443 151.054337 4.263 151.111862 0.922 152.052734 0.118 152.055054 0.328 152.058395 0.097 152.062119 45.706001 152.069199 0.358 152.071457 0.16 152.077682 0.087 153.065201 0.094 155.060577 0.114 161.038681 2.515 161.081589 0.107 161.085999 0.181 161.088516 0.49 161.092087 0.105 161.096222 76.448997 161.10318 0.338 161.107269 1.314 161.127594 0.195 162.046524 2.911 163.054337 15.624 164.06218 9.976 165.054184 0.197 165.059494 0.136 165.061829 0.539 165.070007 68.711998 165.078156 0.444 165.080658 0.199 165.085114 0.121 166.073441 0.095 166.077881 10.802 167.052353 0.397 167.060257 0.251 167.069031 0.226 167.072556 0.158 167.074905 0.254 167.077271 0.663 167.085739 100.0 167.094009 0.674 167.09639 0.193 167.11879 0.408 168.057144 1.156 168.089035 0.093 169.065002 2.262 173.096344 1.453 173.516937 0.246 173.520126 0.3 173.523849 0.36 173.526093 0.232 187.112061 0.13 188.119843 2.515 203.099442 0.214 203.126053 0.119 203.12851 0.16 203.13205 0.433 203.134323 0.402 203.143356 76.608002 203.154678 0.467 203.157669 0.216 204.146912 0.089 302.21228 0.934 470.305969 10.102 END IONS BEGIN IONS TITLE=CCMSLIB00010141991 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141991 SCANS=12267 52.254684 0.357 57.070152 0.393 91.05423 0.442 118.078125 0.352 146.072845 1.293 152.06221 7.321 161.096313 51.084 161.127594 0.335 165.054184 0.338 165.070114 9.203 166.077972 3.037 167.052353 0.683 167.060257 0.431 167.069031 0.388 167.085831 100.0 167.11879 0.702 173.516937 0.423 173.519608 0.516 188.119949 2.043 203.099442 0.369 203.143494 68.766998 302.21228 1.607 470.305969 17.386 END IONS BEGIN IONS TITLE=CCMSLIB00010141992 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141992 SCANS=12268 57.070152 0.478 91.05423 0.538 118.078125 0.429 146.072845 1.575 152.06218 8.915 161.096298 62.200001 161.127594 0.408 165.054184 0.412 165.070114 11.206 166.077957 3.698 167.052399 0.646 167.0858 100.0 167.118713 0.718 173.517334 0.489 173.519791 0.628 188.119888 2.488 203.143433 44.574001 END IONS BEGIN IONS TITLE=CCMSLIB00010141993 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141993 SCANS=12269 52.254684 0.733 167.085815 100.0 167.118958 0.655 173.516571 0.869 203.143509 18.738001 302.21228 3.3 470.305969 35.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010141994 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141994 SCANS=12270 152.062408 1.128 161.09639 14.46 165.070099 2.131 166.07811 0.527 167.052307 0.683 167.060257 0.431 167.069031 0.388 167.085876 100.0 167.11879 0.702 173.519394 0.47 188.120193 0.489 203.099442 0.369 203.143524 68.766998 END IONS BEGIN IONS TITLE=CCMSLIB00010141995 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141995 SCANS=12271 57.070152 0.478 91.05423 0.538 118.078125 0.429 146.072845 1.575 152.062225 8.915 161.096313 62.200001 161.127594 0.408 165.054184 0.412 165.07016 11.206 166.077957 3.698 167.052399 0.646 167.085815 100.0 167.118713 0.718 173.519791 0.628 188.119812 2.488 203.143417 44.574001 END IONS BEGIN IONS TITLE=CCMSLIB00010141996 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141996 SCANS=12272 52.254684 0.733 167.0858 100.0 167.118958 0.655 203.143494 18.738001 302.21228 3.3 470.305603 35.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010141997 PEPMASS=470.305 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=MCE-DRUG NAME=ebastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141997 SCANS=12273 152.062408 1.128 161.096436 14.46 165.070129 2.131 166.07811 0.527 167.052307 0.683 167.060257 0.431 167.085892 100.0 167.11879 0.702 173.518646 0.454 188.120193 0.489 203.099442 0.369 203.143539 68.766998 END IONS BEGIN IONS TITLE=CCMSLIB00010141998 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141998 SCANS=12274 41.038666 0.904 42.033913 4.806 43.017921 3.953 43.041721 0.256 44.049545 0.17 45.033569 11.365 53.038647 0.451 55.054253 2.997 56.049519 0.889 58.065121 10.908 59.049175 0.819 65.038597 1.985 66.046425 0.202 67.041626 15.974 67.054253 0.589 68.049484 1.351 69.05735 0.241 69.069778 0.191 70.065132 0.396 71.049164 0.231 73.064796 0.372 80.049469 2.552 81.05732 0.41 81.069359 0.426 82.05986 0.185 82.062202 0.292 82.065079 100.0 82.067421 1.769 82.070229 0.533 82.07341 0.446 83.049133 0.494 84.044411 3.189 84.08078 0.623 93.057327 0.253 95.049011 0.535 96.044441 0.553 97.0522 0.182 98.060036 0.527 98.096458 0.2 99.067863 0.545 99.080505 0.283 100.075722 0.3 101.059708 1.66 105.069412 0.443 108.080765 2.564 110.060051 0.246 112.0756 0.226 114.091377 0.696 115.054329 0.234 126.091286 8.94 140.107071 0.461 149.695374 0.176 149.701477 0.229 149.704544 0.388 149.70787 0.475 149.711105 0.5 149.714127 0.912 149.717239 0.903 149.720978 0.633 149.724319 0.471 149.727539 0.377 149.730728 0.234 149.733749 0.188 158.117645 96.181999 158.124237 0.53 158.133057 0.365 158.142227 0.478 158.1483 0.749 165.070099 0.196 173.518967 1.167 173.522141 1.361 173.525726 1.049 173.529556 1.041 173.53241 0.736 193.158127 0.396 221.15416 0.525 226.144714 0.545 270.171326 0.912 302.197968 3.183 END IONS BEGIN IONS TITLE=CCMSLIB00010141999 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010141999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010141999 SCANS=12275 55.054081 0.489 58.06496 3.805 67.041443 3.287 80.049393 0.423 81.069359 0.443 82.064919 28.232 82.070511 0.554 82.07341 0.463 95.048904 0.556 105.069412 0.46 108.080627 1.172 126.091232 9.295 158.117691 100.0 158.133057 0.379 158.142227 0.497 158.1483 0.779 173.518967 1.214 173.521927 1.415 173.529556 1.082 173.53241 0.766 193.158127 0.412 221.15416 0.546 226.144714 0.567 270.171326 0.948 302.198059 3.309 END IONS BEGIN IONS TITLE=CCMSLIB00010142000 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142000 SCANS=12276 55.054081 1.732 58.064941 13.477 67.041435 11.641 80.049393 1.499 81.069359 1.57 82.064903 100.0 82.07045 1.962 82.07341 1.641 95.04892 1.969 105.069412 1.63 108.080544 4.15 126.091026 3.519 158.117767 30.138 173.518967 4.298 173.53241 2.711 END IONS BEGIN IONS TITLE=CCMSLIB00010142001 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142001 SCANS=12277 58.064995 3.232 67.041481 1.039 82.064941 21.194 82.07058 0.458 95.048882 0.418 108.080772 0.66 126.091255 9.295 158.117691 100.0 158.142273 0.497 158.148254 0.779 173.522049 1.415 193.158127 0.412 221.15416 0.546 226.145004 0.567 270.171753 0.61 302.19809 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010142002 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142002 SCANS=12278 58.064911 1.124 82.064926 6.236 126.091225 5.108 158.117661 100.0 158.133057 0.442 158.142181 0.492 158.148346 0.779 173.521805 1.527 173.529556 1.261 226.144302 0.45 270.171051 1.104 302.198059 3.856 END IONS BEGIN IONS TITLE=CCMSLIB00010142003 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142003 SCANS=12279 55.054081 1.732 58.064926 13.477 67.04142 11.641 80.049393 1.499 81.069359 1.57 82.064888 100.0 82.07045 1.962 82.07341 1.641 95.04892 1.969 105.069412 1.63 108.080544 4.15 126.091026 3.519 158.117752 30.138 173.53241 2.711 END IONS BEGIN IONS TITLE=CCMSLIB00010142004 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142004 SCANS=12280 58.064983 3.232 67.041481 1.039 82.064919 21.194 82.07058 0.458 95.048882 0.418 108.080772 0.66 126.091248 9.295 158.117691 100.0 158.142273 0.497 158.148254 0.779 173.522308 1.415 193.158127 0.412 221.15416 0.546 226.145004 0.567 270.171753 0.61 302.19809 0.761 END IONS BEGIN IONS TITLE=CCMSLIB00010142005 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=MCE-DRUG NAME=emamectin B1a [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-NSBHKLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142005 SCANS=12281 58.064911 1.124 82.064919 6.236 126.091225 5.108 158.117661 100.0 158.142181 0.492 158.148346 0.779 173.529556 1.261 226.144302 0.45 270.171051 1.104 302.198181 3.856 END IONS BEGIN IONS TITLE=CCMSLIB00010142006 PEPMASS=362.151 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=MCE-DRUG NAME=ofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142006 SCANS=12282 40.237835 0.388 41.038715 0.906 42.03397 3.353 43.041759 0.271 44.049618 0.626 56.049583 1.127 57.057388 0.321 58.065224 13.449 65.038666 0.285 65.275627 0.248 67.054306 0.468 69.069939 0.965 70.06517 8.317 72.080833 2.461 75.022949 0.932 76.018211 0.2 82.065216 0.724 83.029228 0.148 84.080826 1.715 85.088737 0.684 86.096176 0.289 92.049507 0.131 95.029175 0.18 96.024475 0.136 96.036942 0.234 99.091805 0.374 102.033867 0.637 103.041809 0.164 104.013191 0.276 104.049538 0.766 110.040047 0.166 113.039772 0.446 114.035057 0.198 115.054443 0.128 116.049561 0.283 118.065346 0.157 120.044441 0.4 120.080841 0.454 122.040154 6.014 123.024139 0.225 123.035332 0.235 123.047974 1.084 124.055786 0.178 128.049667 0.212 129.044815 0.846 129.057556 0.132 130.028885 0.854 130.0401 0.168 130.065384 0.175 131.036865 0.13 132.04451 0.621 134.040222 0.232 135.048065 0.432 136.055969 0.217 137.027344 0.267 137.051117 0.268 138.035156 0.903 143.060501 0.331 144.044739 0.241 145.039795 0.377 145.07634 0.207 146.06015 0.491 147.047882 0.21 147.055405 0.181 148.03952 0.367 148.055847 0.925 149.051056 0.493 149.705612 0.192 149.713684 0.439 149.715836 0.829 149.720505 0.281 149.728958 0.186 150.035126 13.694 151.042938 7.653 152.038208 0.729 152.050781 0.397 153.046021 0.135 155.060425 0.226 156.068481 0.446 157.03981 1.176 157.076141 0.139 158.023849 1.468 158.060318 0.283 159.055374 0.21 160.039413 0.28 160.055954 0.315 161.05127 0.221 162.035202 0.496 162.071411 0.138 163.030472 0.967 163.043015 1.187 163.067017 0.135 164.050842 0.667 165.046112 2.479 166.030182 0.43 166.06662 0.121 171.055542 1.82 173.034897 0.232 173.071198 0.338 173.517181 0.278 173.521622 0.244 173.524017 0.383 173.526535 0.144 174.055222 0.162 175.030457 0.251 175.042984 0.14 176.034485 0.215 176.050995 0.703 176.074646 0.156 177.046188 0.648 177.058701 0.534 178.030167 4.339 178.053986 0.462 179.03801 15.898 179.061737 0.949 180.045837 1.525 184.063477 0.218 185.035034 0.381 185.071198 0.215 188.050949 1.219 189.046127 0.292 190.053955 0.206 190.06691 0.289 191.0383 0.844 191.061783 0.566 192.045776 2.796 193.041077 4.952 193.053284 0.138 194.02504 0.74 194.048843 4.861 194.061661 1.487 195.056808 0.87 197.071579 0.129 198.079224 0.122 199.050491 2.282 200.058075 0.607 201.058685 0.256 201.066071 0.802 202.06662 0.795 203.025314 0.196 203.038177 0.575 203.061859 1.581 204.033356 0.546 204.045822 1.958 204.069656 0.233 205.041168 9.2 205.053162 0.212 205.077591 4.049 206.04895 0.405 206.061462 0.387 207.056625 0.654 213.066406 0.123 215.06192 0.209 216.046051 0.17 216.069778 0.143 217.041214 0.487 217.077744 0.191 218.048706 0.643 218.06192 0.802 219.056885 14.728 219.069305 1.015 219.09314 0.284 220.064789 1.223 220.077271 0.41 221.072495 14.248 221.078827 0.151 228.07019 0.128 231.056915 0.793 231.093231 0.326 232.064667 0.288 232.07724 0.209 233.072769 1.729 233.084991 1.02 233.108963 0.263 234.080292 0.396 234.092865 0.18 235.087814 0.274 240.076828 0.14 241.097641 1.016 243.092941 0.208 244.077118 0.358 245.072525 1.305 246.080582 0.338 247.088165 3.044 254.092621 0.314 255.100647 0.28 255.113266 0.207 256.108429 0.129 259.088043 0.169 261.082306 0.252 261.087189 0.515 261.103638 100.0 261.116425 0.512 261.120056 0.624 261.129395 0.152 269.116364 0.227 270.124176 0.917 273.103882 0.965 275.119843 0.167 298.155609 1.538 301.122742 0.936 316.145966 4.733 318.161469 40.862 362.151062 18.934999 END IONS BEGIN IONS TITLE=CCMSLIB00010142007 PEPMASS=362.151 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=MCE-DRUG NAME=ofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142007 SCANS=12283 40.237835 0.95 42.033993 6.499 44.049618 1.205 56.04958 2.586 57.057373 0.785 58.06522 30.135 69.069885 0.921 70.065178 17.57 72.080826 6.024 82.065239 1.771 84.080772 2.784 85.088776 1.374 86.096176 0.707 120.080841 1.111 122.040314 1.188 149.713303 1.073 150.035263 2.112 158.024124 1.108 165.046127 0.744 171.055725 2.284 173.517181 0.679 178.030228 4.371 179.038177 10.925 180.046082 2.098 188.051071 1.841 190.067657 0.708 191.039673 0.665 191.061813 1.009 192.045837 3.223 193.04126 5.958 194.024963 1.554 194.048309 1.744 194.062576 1.809 195.05751 1.113 199.050568 4.352 200.057739 1.028 201.065689 1.441 202.066742 1.945 203.038574 0.958 203.062134 2.152 204.045761 2.446 205.041336 14.251 205.077713 9.91 207.056259 0.71 217.041321 1.15 218.047821 0.912 218.063599 0.893 219.05719 21.045 220.065247 2.992 221.072723 30.542999 231.0569 1.471 231.093201 0.799 233.073151 3.117 235.08754 0.67 241.097855 2.487 245.072647 3.193 246.080704 0.826 247.08847 5.283 261.10379 67.601997 270.124176 0.852 273.103516 1.343 298.156097 1.346 301.122803 1.714 316.14621 4.825 318.161438 100.0 362.151062 46.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010142008 PEPMASS=362.151 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=MCE-DRUG NAME=ofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142008 SCANS=12284 42.033993 9.614 44.049618 1.782 56.04958 3.825 57.057373 1.161 58.065243 44.577999 69.069885 1.363 70.065201 25.990999 72.080856 8.91 82.065239 2.62 84.080879 3.77 85.088776 2.033 120.080849 0.959 122.040314 1.758 150.035263 3.124 158.024124 1.639 165.046127 1.101 171.055725 3.379 178.030228 6.466 179.038177 16.160999 180.046082 3.103 188.051071 2.723 190.067657 1.047 191.039673 0.984 191.061813 1.493 192.045837 4.768 193.04126 8.813 194.024963 2.299 194.048309 2.58 194.062576 2.676 195.05751 1.646 199.050568 6.438 200.057739 1.52 201.065689 2.132 202.066742 2.877 203.038574 1.418 203.062134 3.184 204.045761 3.618 205.041336 21.080999 205.077713 14.659 207.056259 1.05 217.041321 1.701 218.047821 1.35 218.063599 1.321 219.05719 31.131001 220.065247 4.426 221.072723 45.181 231.0569 2.177 231.093201 1.181 233.073303 4.611 235.08754 0.991 241.098022 3.68 245.072647 4.724 246.080704 1.222 247.088486 7.815 261.104004 100.0 273.103516 1.987 301.122803 2.536 318.16272 1.053 END IONS BEGIN IONS TITLE=CCMSLIB00010142009 PEPMASS=362.151 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=MCE-DRUG NAME=ofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142009 SCANS=12285 58.065117 6.298 70.065063 3.79 72.080711 1.393 84.080673 2.784 120.080887 1.049 233.072586 0.84 241.097214 0.685 247.088394 1.577 261.103607 64.307999 270.124176 0.852 298.156097 1.346 316.146057 4.825 318.161407 100.0 362.151093 12.018 END IONS BEGIN IONS TITLE=CCMSLIB00010142010 PEPMASS=362.151 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=MCE-DRUG NAME=ofloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142010 SCANS=12286 40.237835 1.448 86.096176 1.077 120.080788 1.693 149.713303 1.635 173.517181 1.035 261.103546 10.992 316.147095 1.172 318.161438 100.0 362.151062 70.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010142011 PEPMASS=443.049 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=MCE-DRUG NAME=260415-63-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) INCHIAUX=VAARYSWULJUGST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142011 SCANS=12287 40.120968 1.74 49.228924 2.307 77.038605 1.569 91.05426 4.849 95.049202 5.302 104.049545 6.609 105.044754 0.955 109.010803 1.839 131.060486 0.963 149.712082 5.528 149.715775 5.88 149.717804 3.893 173.521393 1.392 173.523712 3.169 173.527054 0.887 173.530594 2.69 189.010498 1.512 208.063477 7.503 216.021545 8.023 223.074554 2.156 229.01683 1.311 231.032547 4.008 234.032211 14.618 243.019913 19.336 243.031982 6.382 244.027756 1.33 245.011414 1.11 255.070908 2.826 258.043121 9.117 279.007599 1.911 306.043579 2.176 318.067566 1.088 345.054047 46.674999 346.062408 1.088 359.06958 1.171 361.085205 100.0 362.015076 2.108 365.06192 2.302 393.057678 18.537001 395.047028 5.01 412.008759 1.811 427.015869 1.712 428.02655 2.195 443.049988 89.282997 END IONS BEGIN IONS TITLE=CCMSLIB00010142012 PEPMASS=443.049 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=MCE-DRUG NAME=260415-63-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) INCHIAUX=VAARYSWULJUGST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142012 SCANS=12288 40.121235 1.74 49.228924 2.307 149.711777 5.528 173.530594 2.69 234.032715 2.575 243.031616 4.869 255.070908 2.826 258.042847 4.074 279.007599 1.911 345.053711 9.282 361.085297 100.0 365.06192 2.302 393.057983 18.537001 395.047241 5.01 412.008759 1.811 427.015869 1.712 428.02655 2.195 443.049988 89.282997 END IONS BEGIN IONS TITLE=CCMSLIB00010142013 PEPMASS=443.049 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=MCE-DRUG NAME=260415-63-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) INCHIAUX=VAARYSWULJUGST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142013 SCANS=12289 49.228924 2.583 149.711777 6.192 443.049988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142014 PEPMASS=443.049 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=MCE-DRUG NAME=260415-63-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) INCHIAUX=VAARYSWULJUGST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142014 SCANS=12290 40.121235 1.74 173.530594 2.69 234.032715 2.575 243.031616 4.869 255.070908 2.826 258.042847 4.074 279.007599 1.911 345.053711 9.282 361.085297 100.0 365.06192 2.302 393.057983 18.537001 395.047241 5.01 412.008759 1.811 427.015869 1.712 428.02655 2.195 END IONS BEGIN IONS TITLE=CCMSLIB00010142015 PEPMASS=443.049 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=MCE-DRUG NAME=260415-63-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) INCHIAUX=VAARYSWULJUGST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142015 SCANS=12291 173.530762 2.382 243.031479 4.869 255.071045 2.826 258.042816 4.074 345.053528 8.624 361.085236 100.0 365.062164 1.835 393.058167 18.537001 395.047302 3.949 412.008759 1.811 428.02533 1.868 END IONS BEGIN IONS TITLE=CCMSLIB00010142016 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142016 SCANS=12292 41.038677 1.906 42.033932 0.263 43.029167 1.108 44.013153 0.252 44.03698 0.913 44.049568 14.216 44.979454 0.209 45.044792 0.936 45.057373 0.167 50.015179 0.386 51.022999 6.518 53.038639 1.328 54.033852 0.536 56.013149 0.229 56.049534 0.295 57.069908 62.533001 57.072559 0.208 58.06514 3.997 59.990299 0.31 62.015156 0.41 62.989937 0.199 63.022968 3.696 64.030785 0.281 65.038605 30.077 67.041641 1.349 68.024292 0.274 70.065117 0.577 71.023972 0.3 72.031769 0.403 72.044411 1.623 72.08078 6.155 73.088623 1.345 75.022942 0.242 77.016815 0.263 77.038589 9.574 78.033859 0.844 78.046494 0.188 79.041687 0.177 79.054245 19.861 80.049454 0.77 84.080849 0.196 86.047409 0.305 89.03862 4.902 90.046448 3.914 91.041618 0.264 91.05088 0.173 91.054253 69.629997 91.056808 1.054 92.049484 0.168 95.049171 9.491 96.044403 1.191 98.060051 0.212 100.075722 32.623001 102.033859 0.67 102.091339 2.949 103.041702 0.434 103.054237 0.187 104.049507 9.029 105.044754 1.611 105.057343 1.926 105.069977 0.501 106.059608 0.235 106.065163 100.0 106.069351 0.955 106.071976 0.232 112.075806 0.268 113.070961 1.45 113.08358 0.247 115.054276 0.995 116.049545 0.748 116.062119 0.192 117.057365 13.403 117.069954 0.328 118.065178 78.963997 118.06749 0.28 118.070229 0.648 120.044441 0.978 120.047768 0.403 126.091377 1.212 128.049561 0.214 128.094482 0.289 128.107056 0.725 129.044754 3.696 130.04007 1.151 130.052628 0.358 131.060486 1.752 132.068268 2.87 132.080887 1.043 133.076065 17.174 133.079254 0.181 134.060165 0.346 136.042709 1.49 138.058395 13.265 140.049606 0.314 141.114914 1.083 142.065201 0.38 142.122711 0.474 143.073105 1.202 144.080856 0.638 145.076126 2.227 146.060135 0.273 146.071304 16.24 147.055206 0.165 148.021652 0.167 149.706329 0.274 149.713669 0.644 149.715988 0.725 149.720184 0.444 149.728745 0.274 149.73465 0.174 156.055725 0.185 156.138412 16.242001 157.063568 1.065 158.071381 1.097 159.091705 0.683 160.087006 0.211 160.099655 0.493 160.112366 0.279 161.071259 21.716999 161.074219 1.155 161.107452 0.366 173.082413 3.006 173.107651 1.369 173.519958 0.58 173.522263 0.709 173.525131 0.766 173.52858 0.712 173.531418 0.482 174.06633 0.285 174.090302 1.794 175.074112 0.177 175.098129 1.299 176.081955 0.268 187.123169 1.144 188.131134 0.488 190.04361 1.979 192.059174 0.95 201.077332 0.918 220.07547 0.359 220.087601 0.213 220.100525 31.656 245.103729 0.349 245.132385 6.5 251.085693 0.385 257.140594 0.72 258.14798 1.882 259.156128 1.146 268.11203 1.635 274.101562 1.292 275.108795 0.36 291.128235 1.134 292.138031 0.36 375.185455 0.57 376.193939 1.618 512.235291 0.871 END IONS BEGIN IONS TITLE=CCMSLIB00010142017 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142017 SCANS=12293 44.049404 3.638 57.069752 87.660004 58.065002 11.229 72.080536 4.244 102.091171 4.827 104.049683 2.181 106.06501 11.947 118.065132 5.6 133.075928 36.905998 136.042572 4.997 138.058136 8.999 144.080826 3.702 145.076035 3.031 156.138214 7.567 159.091705 4.535 161.072372 19.106001 173.107651 9.084 173.519958 3.848 173.524902 5.082 173.52858 4.723 173.531418 3.197 187.123169 7.593 188.131134 3.239 190.04361 13.13 192.059174 6.304 220.07547 2.381 220.100632 100.0 245.103729 2.313 245.132385 43.131001 251.085693 2.555 257.140594 4.777 258.14798 12.488 259.156128 7.603 268.11203 10.849 274.101562 8.574 275.108795 2.389 291.128235 7.528 292.138031 2.389 375.185455 3.783 376.193939 10.738 512.235291 5.777 END IONS BEGIN IONS TITLE=CCMSLIB00010142018 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142018 SCANS=12294 44.049404 4.15 57.069771 100.0 58.065002 12.81 72.080536 4.841 102.091171 5.506 104.049683 2.489 106.06501 13.629 118.065132 6.388 133.075989 42.101002 136.042709 5.7 138.058075 3.012 144.080826 4.223 145.076035 3.458 156.138306 8.632 161.071457 13.91 173.107651 10.362 173.519958 4.39 173.529968 4.117 187.123245 2.69 190.043594 14.978 192.059219 7.192 220.100861 11.737 END IONS BEGIN IONS TITLE=CCMSLIB00010142019 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142019 SCANS=12295 57.069683 67.818001 133.075806 23.379999 136.042435 4.707 138.05809 9.625 156.138184 6.879 159.091583 3.981 161.072678 20.436001 173.527557 4.592 173.531418 3.42 187.123184 8.121 188.131134 3.465 190.043625 6.388 192.059113 5.277 220.07547 2.547 220.100586 100.0 245.132492 8.858 257.140747 3.506 258.148193 13.357 259.156525 8.132 268.112305 8.414 274.101532 9.17 275.108795 2.555 291.128296 5.593 292.138031 2.555 376.194641 6.866 END IONS BEGIN IONS TITLE=CCMSLIB00010142020 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142020 SCANS=12296 57.069824 37.587002 133.075974 5.423 138.058197 7.137 156.138092 5.594 159.091797 4.535 161.072968 8.762 173.524902 5.082 173.528458 4.723 187.123108 3.439 220.100647 100.0 245.103729 2.313 245.132355 43.131001 251.085693 2.555 257.140503 4.777 258.146942 2.659 259.155487 4.814 268.111847 10.849 274.101624 7.39 291.128204 7.528 375.185455 3.783 376.193512 10.738 512.235291 5.777 END IONS BEGIN IONS TITLE=CCMSLIB00010142021 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142021 SCANS=12297 44.049404 4.15 57.069778 100.0 58.065029 12.277 72.080559 4.841 102.091248 5.506 106.064964 13.629 118.065193 5.771 133.076019 42.101002 136.042862 5.7 138.058075 3.012 144.080795 4.223 145.076035 3.458 156.138397 8.632 161.071533 13.91 173.107574 9.203 173.529968 4.117 187.123245 2.69 190.043594 14.978 192.059204 7.192 220.100769 11.737 END IONS BEGIN IONS TITLE=CCMSLIB00010142022 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142022 SCANS=12298 57.069706 67.818001 133.075836 23.379999 136.042419 3.505 138.058151 9.625 156.138092 6.879 159.091583 3.835 161.072769 20.436001 173.527557 4.592 187.123245 8.121 188.131165 3.465 190.043625 6.388 192.059189 5.277 220.07547 2.547 220.100662 100.0 245.132523 8.858 257.140747 3.506 258.148224 13.357 259.156433 8.132 268.112488 8.414 274.101746 9.17 275.108795 2.555 291.128418 5.593 292.138031 2.555 376.194489 6.866 END IONS BEGIN IONS TITLE=CCMSLIB00010142023 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Litronesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 INCHIAUX=YVAFBXLHPINSIK-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142023 SCANS=12299 57.069908 37.587002 133.07605 5.423 138.058304 7.137 156.13829 5.594 159.091873 4.535 161.073059 8.762 173.524902 5.082 187.123108 3.439 220.100632 100.0 245.103729 2.313 245.132294 43.131001 251.085693 2.555 257.140503 4.777 258.146942 2.659 259.155487 4.814 268.111603 10.849 274.10141 7.39 291.128204 7.528 375.185455 3.783 376.19339 10.738 512.235291 5.777 END IONS BEGIN IONS TITLE=CCMSLIB00010142024 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=33069-62-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142024 SCANS=12300 44.013157 5.746 50.015045 2.825 51.022984 33.228001 53.038639 2.057 65.038498 1.418 67.054184 1.644 77.038574 26.642 79.054184 8.898 81.069725 1.828 91.054184 22.763 93.069717 5.453 95.049118 32.778 103.054123 2.215 105.03347 100.0 105.036743 1.273 105.044846 4.704 105.069794 10.256 106.065155 1.439 107.085213 1.907 109.064865 1.714 115.054131 2.247 117.070068 1.616 118.065132 7.477 119.049095 3.233 119.085564 4.722 121.064682 4.038 121.101425 2.599 122.06002 54.271 128.062042 2.461 129.069824 2.239 131.08551 2.638 133.064651 4.607 133.101013 3.72 135.080048 1.26 136.07576 3.506 141.069946 2.491 142.077866 3.052 143.085464 2.791 145.064575 2.259 145.101089 1.615 147.080673 1.461 149.05957 2.067 149.095963 2.553 149.71347 1.295 149.7164 3.903 149.72229 1.48 151.075089 2.343 153.07045 1.624 155.085754 2.878 157.101593 2.034 159.080353 2.724 161.09613 2.74 165.070587 3.323 167.070755 1.615 167.085968 2.018 169.101425 2.207 171.080887 1.445 173.515137 3.0 173.52121 2.072 173.523743 5.197 173.525818 4.665 173.533447 2.633 175.075821 1.656 177.054428 2.013 177.091034 3.119 179.086014 4.064 180.092957 2.21 181.101547 2.639 183.11705 2.292 191.085663 1.459 192.093399 1.884 193.101639 3.155 194.109222 2.276 195.080902 1.87 195.117828 1.823 197.096024 1.432 197.133331 1.393 205.101837 1.995 206.10907 3.425 209.09671 2.402 209.133011 1.218 210.09137 0.754 220.125885 1.899 221.132751 2.704 223.11232 1.554 225.127121 1.373 233.097427 1.561 235.148392 2.786 237.12767 2.789 239.085693 0.766 239.107208 0.963 239.143127 3.636 240.102219 23.417 249.127808 2.28 251.143723 1.384 253.158859 2.357 263.14328 6.745 267.138397 2.41 268.097107 11.726 279.140381 1.791 281.154144 6.38 286.107971 49.237999 291.138428 5.978 299.164764 2.16 309.149231 10.652 327.159424 10.704 369.169708 1.843 387.17923 1.84 509.216766 2.232 END IONS BEGIN IONS TITLE=CCMSLIB00010142025 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=33069-62-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142025 SCANS=12301 50.014992 2.853 51.022785 2.296 53.038647 1.681 65.038498 1.432 67.054184 1.66 77.038414 5.936 79.054115 8.984 81.069725 1.846 91.0541 17.582001 93.069717 5.506 95.049004 33.094002 103.054039 2.236 105.033371 100.0 105.045364 4.573 105.069756 10.355 107.085213 1.925 109.064865 1.731 115.054001 2.268 117.070068 1.631 118.06517 3.408 119.049004 2.716 119.085564 4.767 121.064651 4.077 121.101425 2.625 122.059921 30.289 128.062027 2.05 129.069824 2.261 131.08551 2.663 133.064651 4.651 133.101013 3.756 135.080048 1.272 141.069946 2.515 142.077866 3.081 143.085464 2.818 145.064575 2.281 145.101089 1.63 147.080673 1.475 149.05957 2.087 149.095963 2.578 149.72229 1.494 151.075089 2.366 153.07045 1.64 155.085754 2.906 157.101593 2.053 159.080353 2.751 161.09613 2.766 165.070587 3.355 167.070755 1.631 167.085968 2.038 169.101425 2.228 171.080887 1.459 173.515137 3.029 173.533447 2.659 175.075821 1.672 177.054428 2.032 177.091034 3.149 179.086014 4.103 180.092957 2.231 181.101547 2.665 183.11705 2.314 191.085663 1.473 192.093399 1.902 193.101639 3.185 194.109222 2.298 195.080902 1.888 195.117828 1.84 197.096024 1.446 197.133331 1.407 205.101837 2.014 206.10907 3.458 209.09671 2.425 209.133011 1.229 220.125885 1.917 221.132751 2.73 223.11232 1.569 225.127121 1.386 233.097427 1.576 235.148392 2.813 237.12767 2.816 239.142914 3.671 240.102203 23.643 249.127808 2.302 251.143723 1.398 253.158859 2.38 263.14328 6.81 267.138306 2.433 268.097076 11.839 279.140381 1.808 281.154144 6.442 286.107971 49.713001 291.138428 6.036 299.164764 2.181 309.149231 10.755 327.159424 10.807 369.169708 1.861 387.17923 1.858 509.216766 2.254 END IONS BEGIN IONS TITLE=CCMSLIB00010142026 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=33069-62-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142026 SCANS=12302 50.014992 2.853 51.022785 2.296 53.038647 1.681 65.038498 1.432 67.054184 1.66 77.038414 5.936 79.054115 8.984 81.069725 1.846 91.054092 17.582001 93.069717 5.506 95.048996 33.094002 103.054039 2.236 105.033386 100.0 105.045364 4.573 105.069801 10.355 107.085213 1.925 109.064865 1.731 115.054001 2.268 117.070068 1.631 118.065247 3.408 119.049004 2.716 119.085579 4.767 121.064743 4.077 121.101425 2.625 122.060005 10.328 128.062027 2.05 129.069824 2.261 131.08551 2.663 133.064758 2.725 133.101135 3.299 141.069946 2.515 142.077866 3.081 143.085464 2.818 145.064575 2.281 145.101089 1.63 147.080673 1.475 149.05986 1.586 149.096161 1.409 153.07045 1.64 155.085754 2.906 157.101593 2.053 159.08049 2.594 161.095932 1.806 165.070587 3.355 167.085968 2.038 169.101425 2.228 171.080688 1.459 173.51593 3.029 173.533859 1.652 179.086014 4.103 180.092957 2.231 181.101547 2.665 183.11705 2.314 191.085663 1.473 192.093399 1.902 193.101639 3.185 194.109222 2.298 195.080902 1.888 195.117828 1.84 197.096024 1.446 197.133331 1.407 205.101837 2.014 206.10907 3.458 209.09671 2.425 220.125885 1.917 223.112579 1.569 233.097427 1.576 END IONS BEGIN IONS TITLE=CCMSLIB00010142027 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=33069-62-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142027 SCANS=12303 105.033195 28.914 121.064415 3.66 122.0597 29.927999 133.064316 6.918 133.100739 7.555 149.059219 4.197 149.095642 3.892 151.07518 3.919 159.08017 5.533 161.096115 5.564 173.515121 4.914 173.533783 4.575 177.054718 3.945 177.090958 6.335 221.132599 4.147 235.148224 5.659 237.127975 3.32 240.102234 40.444 249.127792 3.187 253.158249 3.733 263.143341 10.137 267.138306 3.808 268.097107 23.815001 279.140381 3.636 281.154083 12.958 286.107971 100.0 291.138641 12.141 299.165436 3.941 309.149353 21.634001 327.159668 21.739 369.169708 3.743 387.178864 3.738 509.218018 4.533 END IONS BEGIN IONS TITLE=CCMSLIB00010142028 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=33069-62-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142028 SCANS=12304 91.054146 8.234 95.049179 5.363 105.033401 99.792999 105.069519 6.428 118.065033 6.598 119.085526 5.2 121.064682 6.574 122.059998 100.0 133.064819 15.356 133.101166 12.347 135.080048 4.199 149.059692 6.652 149.096085 8.51 149.72229 4.933 151.075012 7.811 159.080429 8.703 161.096283 7.551 167.070755 5.384 171.0811 4.301 173.514145 7.989 173.532913 8.777 175.075821 5.52 177.054138 6.71 177.091125 7.832 209.133011 4.059 221.132874 9.013 223.11203 4.569 225.127121 4.577 235.14859 7.269 237.127502 9.298 239.142914 12.119 240.102188 78.056 249.127808 7.599 251.143723 4.614 253.159348 7.857 263.143219 22.483999 267.138306 8.033 268.097046 21.218 281.154236 18.671 286.107971 89.086998 291.138092 11.985 299.164154 7.201 309.149048 22.799 327.158875 17.077999 387.179749 4.533 509.214325 3.877 END IONS BEGIN IONS TITLE=CCMSLIB00010142029 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142029 SCANS=12305 41.038662 0.153 42.010128 0.07 42.03389 0.718 43.017899 0.526 43.054314 0.053 44.013153 29.177 44.01527 0.338 44.04953 1.392 44.979443 0.054 45.98724 0.135 46.065075 0.64 46.99506 0.262 50.015163 1.405 51.022995 6.509 52.0308 0.361 53.013485 0.183 53.038624 0.529 55.054287 0.261 56.049492 0.312 57.539326 0.203 58.065197 0.096 60.986485 0.226 61.010632 0.228 62.015121 0.078 62.01849 0.147 63.022942 0.49 65.038582 1.633 66.046402 0.073 68.049431 0.371 69.069939 0.124 70.065102 0.339 72.041275 0.113 72.044357 52.334 72.047272 0.476 72.048927 0.07 72.051437 0.296 72.053719 0.045 72.080734 6.623 72.083145 0.071 74.015083 1.022 74.096275 12.169 74.098839 0.056 74.101036 0.295 74.103493 0.25 75.022942 0.697 76.030746 1.878 77.038589 7.698 78.04641 5.483 78.048431 0.092 78.997032 0.123 79.021217 0.05 79.054199 0.408 80.99279 0.054 81.033554 0.146 81.057365 0.097 81.069901 0.16 82.065094 0.052 84.080788 0.097 86.015038 0.087 86.096466 0.094 87.022934 0.227 89.038605 0.24 90.046341 0.056 90.055 0.147 90.903236 0.98 91.05423 20.433001 91.056877 0.26 91.059731 0.084 95.049179 7.236 96.04438 0.535 96.080772 0.365 98.015121 0.119 98.096519 0.116 99.00325 0.07 99.022903 0.243 100.030754 0.101 100.067108 0.15 100.071495 0.226 100.075623 62.359001 100.079124 0.643 100.082626 0.619 100.084854 0.052 100.087074 0.599 100.090599 0.37 100.095078 0.151 100.112122 0.14 101.038628 0.439 102.046417 9.717 103.054237 3.292 104.049484 4.813 104.062103 0.075 105.033493 0.342 105.044769 1.253 105.069916 0.665 106.065063 0.069 107.0494 0.056 112.112091 0.802 113.038612 0.063 115.054283 1.862 116.059769 0.056 116.06208 2.839 117.057343 0.223 117.069923 2.784 118.065269 0.083 119.049232 0.766 124.075737 1.459 124.112343 0.108 125.038658 0.107 125.972618 0.101 126.046478 2.815 127.054314 7.317 128.045364 0.054 128.049774 0.176 128.056183 0.399 128.062103 83.455002 128.064285 0.851 128.066986 0.614 128.070801 0.193 128.08049 0.071 129.044785 0.477 129.063492 0.316 129.069916 91.514999 129.072113 1.157 129.074951 0.743 129.07811 0.214 129.080338 0.099 130.065201 0.842 130.07785 0.157 131.049332 0.06 131.073074 0.109 131.079926 0.096 131.085587 14.861 131.091492 0.099 132.044525 0.057 132.08078 0.582 133.064865 0.101 134.096573 0.082 139.054382 0.213 140.996185 0.381 141.069901 0.547 142.07785 0.353 143.011795 0.142 143.073029 0.436 143.085785 0.099 143.98317 0.594 144.057068 0.197 144.080902 0.61 144.093414 0.049 145.064896 5.234 145.088608 0.051 145.101257 0.07 146.060104 0.146 146.09639 0.244 148.112198 0.224 149.713776 0.117 149.716568 0.23 152.107132 0.304 153.893799 0.465 154.065231 0.304 155.049225 0.245 155.060486 2.153 156.080872 0.866 157.06488 4.918 157.088654 0.605 157.101303 0.312 158.060242 0.092 158.096512 1.075 159.006729 1.65 159.080521 0.899 159.104446 0.104 159.116974 0.204 160.07605 0.089 160.112259 0.047 161.083755 0.067 166.996155 0.108 167.073257 0.074 168.08107 0.194 168.917343 0.682 168.991165 1.335 171.10466 0.08 171.904465 0.15 172.075958 1.077 172.112274 0.422 173.083969 0.113 173.120132 0.096 173.522339 0.093 173.524872 0.104 174.091583 0.688 174.12796 0.654 176.107513 0.078 182.096588 0.07 183.104599 0.056 184.112488 0.107 185.096283 0.056 186.091599 0.662 186.127975 1.87 186.927811 0.277 187.00174 0.848 187.09935 0.125 187.111877 0.083 187.135956 0.074 188.107513 0.069 188.143631 0.08 189.115112 0.068 200.107346 1.731 201.115112 0.988 202.12294 2.153 202.147919 0.105 202.15921 15.942 212.143829 0.127 214.123169 0.152 215.131058 0.066 230.100006 0.392 230.112259 0.33 230.125641 0.099 230.128738 0.07 230.133789 0.727 230.136765 0.289 230.14093 0.586 230.143753 0.701 230.1492 1.414 230.154327 100.0 230.165085 0.126 230.167999 0.542 230.171417 0.068 230.175659 0.087 230.179138 0.091 230.186401 0.063 230.208893 0.398 230.222443 0.126 247.181076 3.457 END IONS BEGIN IONS TITLE=CCMSLIB00010142030 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142030 SCANS=12306 42.033794 0.671 43.017807 0.316 44.013035 16.948 44.01527 0.558 44.049423 0.854 46.065044 1.056 53.03857 0.285 56.049389 0.314 57.540051 0.255 61.010605 0.212 68.049309 0.388 70.064995 0.221 72.044197 30.370001 72.048676 0.675 72.051414 0.488 72.080536 3.074 74.096184 20.069 74.101036 0.486 74.103493 0.412 79.054062 0.313 90.055 0.242 91.054054 9.14 96.044167 0.291 96.080597 0.217 100.066864 0.247 100.075424 59.991001 100.082764 1.021 100.087074 0.987 100.090599 0.611 100.095078 0.248 103.054092 2.193 104.049324 1.053 105.033363 0.274 105.069839 0.37 112.11187 0.455 115.054138 0.642 116.061935 1.31 117.069756 1.323 124.075584 0.456 127.054062 0.379 128.061981 10.149 129.069763 22.879999 129.078796 0.272 130.06517 0.39 131.08548 6.937 132.080551 0.313 141.069641 0.299 143.983139 0.288 144.081055 0.399 145.064819 1.937 146.096115 0.256 155.060455 0.811 157.064758 2.974 157.088089 0.218 158.096436 0.824 159.006729 1.548 159.080292 0.636 166.996155 0.179 168.917099 0.294 168.99115 1.204 172.076004 0.39 172.112106 0.275 174.091583 1.134 174.128113 0.275 186.09166 0.289 186.127853 0.257 186.927597 0.202 187.00174 1.107 200.107513 0.971 201.115356 0.208 202.123184 0.493 202.159241 4.501 230.100006 0.647 230.112259 0.544 230.133926 1.199 230.154358 100.0 230.208893 0.657 230.222443 0.208 247.181076 5.701 END IONS BEGIN IONS TITLE=CCMSLIB00010142031 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142031 SCANS=12307 42.033794 2.211 43.017807 1.042 44.013035 55.803001 44.01527 1.837 44.049423 2.813 46.065044 3.478 53.03857 0.937 56.049389 1.034 61.010605 0.698 68.049309 1.276 70.064995 0.729 72.044205 100.0 72.048676 2.224 72.051414 1.606 72.080582 10.121 74.096245 35.276001 74.100967 0.757 79.054062 1.029 90.055 0.797 91.054054 30.096001 96.044167 0.958 96.080597 0.714 100.075523 24.122 103.054092 7.219 104.049324 3.466 105.033363 0.901 105.069839 1.217 112.112053 0.951 115.054138 2.115 116.061935 4.315 117.069778 4.357 124.075584 1.503 127.054062 1.248 128.061981 33.417 129.069794 75.336998 129.078796 0.895 130.06517 1.285 131.085526 22.841 132.080551 1.03 141.069641 0.984 143.983139 0.95 144.081055 1.314 145.064819 6.377 146.096115 0.844 155.060455 2.671 157.064713 0.943 157.088089 0.718 158.096436 2.712 159.006729 5.096 172.076004 1.284 172.112106 0.906 174.128113 0.905 186.09166 0.951 200.107513 3.198 201.115356 0.684 202.159378 4.314 END IONS BEGIN IONS TITLE=CCMSLIB00010142032 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142032 SCANS=12308 44.013092 0.205 57.540035 0.218 72.044281 1.547 72.080597 0.737 74.096245 12.199 74.101021 0.233 100.075539 21.791 100.082367 0.337 100.087013 0.248 129.069901 1.266 131.085632 0.574 157.064957 0.782 159.080429 0.224 166.996155 0.183 168.916718 0.195 168.991333 0.918 174.09166 0.69 187.001907 1.132 202.159317 1.552 230.100235 0.661 230.112366 0.556 230.133926 1.225 230.154465 100.0 230.209091 0.588 247.181107 5.826 END IONS BEGIN IONS TITLE=CCMSLIB00010142033 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142033 SCANS=12309 44.012966 0.79 57.540062 0.255 72.044106 5.932 72.080475 2.769 74.096107 20.069 74.101074 0.486 74.103493 0.412 100.066864 0.247 100.075371 59.991001 100.082893 1.021 100.08709 0.987 100.090599 0.611 100.095078 0.248 112.111748 0.455 117.069695 0.525 129.069656 5.957 131.085342 2.309 157.064697 2.974 159.080246 0.636 168.917328 0.294 168.991013 1.204 174.091537 1.134 186.127853 0.257 186.927597 0.202 187.001541 0.995 202.123184 0.493 202.159164 4.501 230.099747 0.613 230.112137 0.42 230.154266 100.0 230.20871 0.657 230.222443 0.208 247.180923 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010142034 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142034 SCANS=12310 42.033779 1.87 44.013031 51.063 44.015285 1.794 44.016289 1.324 44.049416 2.231 46.065033 3.29 68.049362 1.012 72.044197 100.0 72.048676 2.148 72.051399 1.783 72.080551 9.43 74.096222 32.907001 79.053955 1.102 91.054024 31.423 96.044128 1.296 96.080582 1.101 100.075493 21.816999 103.0541 6.034 104.049347 3.075 105.033363 1.104 105.06987 1.127 115.054077 2.269 116.061974 3.706 117.06974 3.753 124.075508 1.508 128.061966 30.986 129.069778 66.431999 131.08551 19.471001 144.08136 0.972 145.064728 6.104 155.060349 3.185 157.088089 1.133 158.096207 2.237 159.006714 1.468 172.075958 0.947 186.091278 1.248 200.107376 3.298 202.159409 3.233 END IONS BEGIN IONS TITLE=CCMSLIB00010142035 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142035 SCANS=12311 72.044319 1.483 72.080666 0.741 74.096283 11.054 100.075577 21.291 100.082375 0.368 129.06987 1.171 131.085648 0.571 157.065079 0.72 159.080261 0.295 168.991547 0.312 174.091583 0.807 202.159378 1.694 230.100494 0.6 230.112305 0.574 230.154495 100.0 247.18103 3.641 END IONS BEGIN IONS TITLE=CCMSLIB00010142036 PEPMASS=247.18 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=MCE-DRUG NAME=Milnacipran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN INCHI=InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 INCHIAUX=GJJFMKBJSRMPLA-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142036 SCANS=12312 44.012981 0.79 57.540062 0.255 72.04409 5.932 72.080475 2.769 74.096107 20.069 74.101051 0.486 74.103569 0.412 100.066864 0.247 100.075363 59.991001 100.082916 1.021 100.087074 0.987 100.090584 0.611 100.095078 0.248 112.111603 0.455 117.069588 0.525 129.069641 5.957 131.085342 2.309 157.064682 2.974 159.080231 0.636 168.91748 0.26 168.990524 0.207 174.091568 1.134 186.127853 0.257 186.928055 0.196 202.123108 0.493 202.159164 4.501 230.099747 0.613 230.112137 0.42 230.154236 100.0 230.208786 0.657 230.222443 0.208 247.181061 0.886 END IONS BEGIN IONS TITLE=CCMSLIB00010142037 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142037 SCANS=12313 41.038635 0.231 42.03389 1.473 45.033546 72.797997 45.035679 0.228 48.983994 0.445 50.015221 0.167 51.022984 5.335 53.038605 0.712 62.01511 0.222 63.022938 5.092 64.030754 0.395 65.038574 4.767 72.98394 3.427 74.999611 0.998 75.022926 0.382 77.038559 10.569 89.038574 19.676001 89.041016 0.227 90.046417 10.39 91.054214 24.521 92.062042 0.813 93.033485 0.406 94.041359 0.226 95.049133 8.221 96.983978 0.19 98.999611 11.417 105.033485 12.157 105.044724 1.429 109.064804 2.361 110.999657 0.366 111.026199 0.722 112.007423 1.855 117.057274 2.185 119.060432 0.688 125.009827 0.312 125.012787 0.247 125.015259 60.073002 125.017334 0.555 125.020149 0.461 125.024178 0.458 127.030907 0.603 129.010193 1.705 133.028442 3.443 138.034729 0.928 138.994553 6.381 139.005783 2.023 139.044968 0.438 140.002365 1.109 148.018738 0.555 148.051895 1.625 149.714615 0.527 149.716827 0.573 152.018997 0.407 152.023438 0.713 152.026199 70.445 152.033279 0.195 152.036987 0.434 154.04187 9.036 154.996231 0.43 155.018265 0.497 155.025818 84.640999 155.032639 0.409 155.036865 1.733 155.049026 0.589 155.055496 0.612 157.02301 0.577 158.013016 0.165 166.028793 0.342 167.997513 0.283 173.522888 0.389 173.525681 0.456 183.002197 0.317 183.02095 28.591999 184.048721 0.775 184.052597 80.007004 184.090714 0.578 201.031677 0.662 212.047745 100.0 262.087311 0.618 322.067444 8.778 END IONS BEGIN IONS TITLE=CCMSLIB00010142038 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142038 SCANS=12314 45.033451 10.455 77.038498 0.413 91.054146 3.382 95.049019 0.776 105.033386 2.851 109.064804 1.347 111.026199 0.722 117.056732 0.349 119.060463 0.402 125.015228 27.447001 125.024178 0.458 127.030937 0.443 138.034729 0.928 139.044968 0.438 148.018738 0.555 148.051956 1.169 152.02623 23.584 152.036987 0.434 154.041916 3.222 154.996231 0.43 155.025848 84.640999 155.036865 1.733 155.049026 0.589 155.055496 0.612 157.02301 0.577 166.028793 0.342 173.523941 0.307 173.52623 0.456 183.002197 0.317 183.021072 17.181999 184.052673 80.007004 184.090714 0.578 201.031708 0.662 212.04776 100.0 262.087311 0.618 322.067444 8.778 END IONS BEGIN IONS TITLE=CCMSLIB00010142039 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142039 SCANS=12315 45.033451 12.352 77.038498 0.487 91.054146 3.995 95.049019 0.917 105.033386 3.368 109.064804 1.592 111.026131 0.822 117.056732 0.413 119.060463 0.475 125.015228 32.426998 125.024178 0.541 127.030937 0.523 138.034729 1.096 148.018631 0.655 148.051956 1.381 152.02623 27.864 152.036987 0.513 154.041885 3.807 154.996231 0.508 155.025848 100.0 155.036865 2.048 155.049026 0.696 155.055496 0.723 157.02301 0.681 173.52623 0.539 183.002197 0.375 183.021088 10.355 184.052704 7.569 END IONS BEGIN IONS TITLE=CCMSLIB00010142040 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142040 SCANS=12316 111.02623 0.902 125.015297 1.226 139.045059 0.548 148.018921 0.427 152.026215 18.82 154.042023 1.423 155.025864 9.768 166.028793 0.427 183.021057 21.475 184.052689 100.0 184.090714 0.723 201.031708 0.827 212.047836 66.261002 262.087982 0.466 322.067169 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010142041 PEPMASS=322.066 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=MCE-DRUG NAME=clopidogrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 INCHIAUX=GKTWGGQPFAXNFI-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142041 SCANS=12317 111.026245 0.532 139.044876 0.425 152.02626 2.156 155.026184 0.915 173.523941 0.307 183.021088 2.986 184.052643 33.056 212.047714 100.0 262.086914 0.618 322.067474 8.778 END IONS BEGIN IONS TITLE=CCMSLIB00010142042 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142042 SCANS=12318 40.02636 0.747 41.038654 2.477 42.042 0.393 42.250488 0.238 50.01519 0.397 51.022976 4.427 52.026321 0.591 52.030781 0.385 53.03862 2.371 54.041969 0.445 55.017784 0.622 55.054161 15.632 56.049545 0.247 58.042595 0.259 58.065147 0.249 62.015121 0.347 63.022926 3.236 64.026291 0.414 65.038567 31.226999 66.041916 3.83 67.054207 0.735 69.033417 0.903 76.030716 0.393 77.038551 10.042 78.041916 2.736 78.046387 6.891 79.020935 1.222 79.049751 2.25 79.054184 5.028 80.057549 1.52 81.069786 1.926 82.065109 0.302 83.085449 1.179 89.038574 0.648 90.041939 0.327 91.049873 0.247 91.054169 73.357002 91.056793 0.998 91.06105 0.666 91.067276 0.822 92.057556 12.833 92.060814 0.449 93.069824 1.751 94.073174 0.599 95.049126 9.349 96.05249 2.906 96.080872 0.512 97.08844 0.293 98.096359 2.513 102.046394 1.194 103.049759 0.298 103.054199 4.964 104.057556 2.371 104.062035 6.619 105.044716 1.514 105.065392 3.29 105.069817 7.509 106.048058 0.463 107.049232 0.738 107.085434 3.865 108.088791 1.215 109.064766 1.07 110.096367 1.167 112.111977 0.418 115.054245 6.163 116.057579 2.119 116.062042 0.756 117.069862 3.739 118.065186 0.369 118.073242 3.654 119.049171 0.442 119.060486 0.283 119.080635 0.447 119.083061 0.23 119.085533 80.577003 119.087578 1.341 119.090645 0.658 120.057014 0.493 120.08078 1.168 120.088875 47.104 120.09108 0.775 120.094048 0.411 121.064751 5.95 126.046432 0.589 127.054291 0.28 128.062057 2.921 129.06987 1.19 130.065048 1.095 130.077744 0.819 131.049103 0.331 131.085464 7.708 132.080551 0.611 133.052567 1.289 133.064743 12.277 133.101151 2.965 134.059937 0.46 135.067703 0.263 135.080444 21.92 136.083878 1.39 143.085495 0.585 145.064911 0.544 145.101151 6.525 146.060013 1.003 147.067871 2.38 147.08046 0.834 148.075653 5.994 149.083435 2.074 149.710754 0.561 149.713547 0.328 149.715729 1.814 149.718369 0.313 150.091339 2.021 151.075226 2.131 152.062088 0.333 159.080307 0.633 160.075714 2.086 162.0914 1.814 163.111664 0.91 164.10704 1.463 171.080353 0.574 173.096222 0.234 173.519058 0.715 173.521622 0.363 173.524185 0.866 173.526443 0.425 173.532837 0.467 195.080521 0.465 202.122925 0.376 213.126785 0.658 216.138611 0.29 217.14621 2.947 221.096085 0.257 230.154297 6.766 232.156021 0.702 232.169861 100.0 232.183228 0.533 235.156586 0.533 248.164764 7.966 380.258667 13.911 398.208923 0.406 398.269745 12.244 416.280121 1.435 END IONS BEGIN IONS TITLE=CCMSLIB00010142043 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142043 SCANS=12319 55.017784 0.848 55.0541 21.309999 65.038437 2.319 69.033417 1.231 79.020935 1.665 79.054008 2.994 81.069717 2.625 83.085426 1.607 91.054031 100.0 91.06105 0.908 91.067276 1.12 92.057434 1.995 93.06971 1.421 95.048988 0.887 96.080872 0.698 98.096298 3.38 103.054085 1.982 105.069725 10.236 107.049477 0.751 107.085312 4.783 108.088791 1.657 110.096344 1.112 115.054405 0.902 117.069725 2.858 119.08548 46.66 120.080727 1.593 120.088837 27.489 121.064713 8.111 130.064972 1.492 131.085541 5.559 132.080414 0.833 133.052765 1.758 133.064728 16.736 133.101151 4.041 135.080414 11.15 136.083878 1.895 145.064926 0.741 145.101074 2.758 146.059937 1.003 147.067856 3.245 147.080475 0.917 148.075699 8.17 149.083374 2.828 149.710754 0.764 150.091415 2.755 151.075211 1.861 159.080185 0.862 160.075729 2.844 162.091415 2.473 164.107056 1.994 171.080475 0.783 173.519058 0.975 173.524017 1.18 173.532837 0.636 213.126785 0.897 217.146469 0.679 230.154404 9.224 232.169998 46.144001 248.16481 10.86 380.259216 11.912 398.208923 0.553 398.269745 16.691 416.280121 1.956 END IONS BEGIN IONS TITLE=CCMSLIB00010142044 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142044 SCANS=12320 55.017784 0.848 55.054089 21.309999 65.038437 2.319 69.033363 1.231 79.02095 1.665 79.054008 2.994 81.069679 2.625 83.085381 1.607 91.054016 100.0 91.06105 0.908 91.067276 1.12 92.057434 1.995 93.06971 1.421 95.048988 0.887 96.080872 0.698 98.096275 3.13 103.054085 1.982 105.069717 10.236 107.049477 0.751 107.085297 4.783 108.088791 1.657 110.096344 1.112 115.054405 0.902 117.069725 2.858 119.085396 34.904999 120.080727 1.593 120.088791 18.715 121.064667 8.111 130.064972 1.492 131.085495 3.507 132.080414 0.833 133.052765 1.758 133.064713 16.736 135.080399 11.15 145.064926 0.741 145.101013 1.844 146.059937 1.003 147.067856 3.245 147.080643 0.845 148.075699 8.17 149.083328 2.828 150.091614 1.752 151.075195 1.171 159.08049 0.862 160.075684 2.844 162.091599 2.285 164.106903 0.722 173.519638 0.779 173.524017 1.18 230.154526 4.564 232.170135 1.692 END IONS BEGIN IONS TITLE=CCMSLIB00010142045 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142045 SCANS=12321 55.05423 4.375 69.033485 1.831 79.020905 2.435 81.069809 2.303 83.08551 2.137 91.054085 55.011002 98.096313 7.324 105.069817 1.671 107.085381 2.095 119.085472 86.424004 120.088829 53.266998 121.064827 6.228 131.085556 12.047 133.064728 6.312 133.101151 8.758 135.080414 21.907 136.083954 3.898 145.10112 5.978 147.080322 1.987 148.075699 9.68 149.083511 1.85 150.091293 5.969 151.075226 4.034 159.079758 1.385 160.075867 1.766 162.091248 5.36 164.107117 4.321 171.080475 1.696 173.5177 1.622 173.532837 1.379 213.126785 1.943 217.146469 1.471 230.154282 19.988001 232.169968 100.0 248.164825 23.534 380.259033 23.798 398.269684 7.58 END IONS BEGIN IONS TITLE=CCMSLIB00010142046 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=MCE-DRUG NAME=Salmeterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142046 SCANS=12322 79.02095 2.252 91.0541 7.425 98.096313 1.572 119.085541 100.0 120.088882 58.912998 133.064941 2.515 133.101135 3.084 135.08046 9.334 136.083801 4.061 148.075775 1.222 149.710754 1.638 173.519638 2.089 230.154587 5.231 232.170044 58.660999 248.16481 8.08 380.259369 25.528999 398.208923 1.186 398.269745 35.771 416.280121 4.193 END IONS BEGIN IONS TITLE=CCMSLIB00010142047 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=MCE-DRUG NAME=Salmeterol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142047 SCANS=12323 55.017784 0.848 55.054092 21.309999 65.038429 2.319 69.033363 1.231 79.020882 1.191 79.054008 2.994 81.069687 2.625 83.08535 1.607 91.054024 100.0 91.060944 0.908 91.067276 1.12 92.057434 1.995 93.06971 1.421 95.048988 0.887 96.080872 0.698 98.09626 3.13 103.053932 1.982 105.069733 10.236 107.049477 0.751 107.08532 4.783 108.088791 1.657 110.096344 1.112 115.054405 0.902 117.069695 2.858 119.085396 34.904999 120.080727 1.593 120.088806 18.715 121.064682 8.111 130.065033 1.492 131.08551 3.507 132.080414 0.833 133.05275 1.758 133.064713 16.736 135.080429 11.15 145.064926 0.741 145.101089 1.844 146.060074 1.003 147.067825 3.245 147.080643 0.845 148.075699 8.17 149.083344 2.828 150.091614 1.752 151.075195 1.171 159.08049 0.862 160.075775 2.844 162.091461 2.285 164.106903 0.722 173.519638 0.779 230.154449 4.564 232.170135 1.692 END IONS BEGIN IONS TITLE=CCMSLIB00010142048 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=MCE-DRUG NAME=Salmeterol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142048 SCANS=12324 55.054256 4.375 69.033485 1.831 79.021065 1.804 81.069809 2.303 83.08551 2.137 91.054176 55.011002 98.096382 7.324 105.069817 1.671 107.085381 2.095 119.085541 86.424004 120.08889 53.266998 121.064873 6.228 131.085587 12.047 133.064865 6.312 133.101288 8.758 135.08049 21.907 136.083954 3.898 145.101166 5.978 147.080322 1.987 148.07576 9.68 149.083511 1.85 150.091431 5.969 151.075287 4.034 159.079758 1.385 160.075867 1.766 162.0914 5.36 164.107376 4.321 171.080475 1.696 173.5177 1.622 213.126785 1.943 217.146469 1.471 230.154312 19.988001 232.169983 100.0 248.164841 23.534 380.25885 23.798 398.269562 7.58 END IONS BEGIN IONS TITLE=CCMSLIB00010142049 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=MCE-DRUG NAME=Salmeterol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)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=3 SPECTRUMID=CCMSLIB00010142049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142049 SCANS=12325 79.021133 1.325 91.054199 7.425 98.096313 1.572 119.085617 100.0 120.088943 58.912998 133.064941 2.515 133.101456 3.084 135.080551 9.334 136.083939 4.061 148.075775 1.222 149.710754 1.638 173.520233 2.05 230.154434 5.231 232.170059 58.660999 248.164856 8.08 380.259125 25.528999 398.208923 1.186 398.26944 35.771 416.280121 4.193 END IONS BEGIN IONS TITLE=CCMSLIB00010142050 PEPMASS=467.183 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=MCE-DRUG NAME=Loteprednol etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 INCHIAUX=DMKSVUSAATWOCU-HROMYWEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142050 SCANS=12326 79.054192 6.043 91.054115 15.945 93.069824 3.602 105.069847 8.835 107.085434 7.483 115.054192 6.265 117.06987 3.98 119.085709 6.829 121.064682 11.973 128.061966 8.066 129.069901 8.302 135.080261 17.268 141.069855 5.931 142.077759 8.421 143.085556 5.968 145.064957 3.259 147.080429 35.272999 149.70285 4.87 149.709167 8.083 149.715012 20.916 149.717804 11.348 149.721909 8.758 149.728287 5.772 149.73497 2.945 157.101166 14.518 159.080612 8.733 165.069962 4.0 166.077728 4.971 171.080521 32.349998 173.096481 6.27 173.519989 10.526 173.524277 12.126 173.526627 10.554 179.08551 4.3 190.077972 4.04 191.085678 4.086 194.072586 7.282 195.080521 6.187 197.096161 3.925 208.088425 10.25 209.096497 19.354 221.096481 3.271 222.104233 3.579 223.112 15.02 235.111969 4.516 237.127594 4.294 250.135529 3.225 265.159088 100.0 359.141235 23.274 END IONS BEGIN IONS TITLE=CCMSLIB00010142051 PEPMASS=467.183 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=MCE-DRUG NAME=Loteprednol etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 INCHIAUX=DMKSVUSAATWOCU-HROMYWEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142051 SCANS=12327 91.053818 9.797 107.085403 10.731 119.08609 9.793 121.06456 17.17 135.080002 13.491 147.080429 50.584999 157.101013 15.391 159.080765 12.524 171.080475 46.391998 173.096848 8.992 173.519989 15.095 173.526627 15.135 209.09671 14.095 223.112183 15.878 265.159424 100.0 359.141235 33.375999 END IONS BEGIN IONS TITLE=CCMSLIB00010142052 PEPMASS=467.183 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=MCE-DRUG NAME=Loteprednol etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 INCHIAUX=DMKSVUSAATWOCU-HROMYWEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142052 SCANS=12328 91.053818 19.368 107.085403 21.215 119.08609 19.360001 121.06456 33.943001 135.080002 26.67 147.080292 100.0 157.101013 30.426001 159.080765 24.757999 171.080475 91.711998 173.526627 29.92 209.09671 27.865 223.112183 31.388 265.158997 33.380001 END IONS BEGIN IONS TITLE=CCMSLIB00010142053 PEPMASS=467.183 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=MCE-DRUG NAME=Loteprednol etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 INCHIAUX=DMKSVUSAATWOCU-HROMYWEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142053 SCANS=12329 147.080597 17.218 171.080658 17.379 265.159454 100.0 359.14151 41.073002 END IONS BEGIN IONS TITLE=CCMSLIB00010142054 PEPMASS=467.183 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=MCE-DRUG NAME=Loteprednol etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 INCHIAUX=DMKSVUSAATWOCU-HROMYWEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142054 SCANS=12330 147.080688 17.084999 171.080368 25.273001 173.096848 8.992 173.519989 15.095 265.159454 100.0 359.140717 17.795 END IONS BEGIN IONS TITLE=CCMSLIB00010142055 PEPMASS=607.258 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=MCE-DRUG NAME=TMC647055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142055 SCANS=12331 42.033886 10.021 44.049545 7.39 55.054173 9.594 56.049488 6.373 58.064915 21.754999 70.065033 21.65 72.080734 7.518 86.059784 5.912 100.075523 100.0 112.075531 6.707 149.710709 5.03 149.714218 21.742001 149.716949 24.858999 149.719513 5.868 149.725754 5.062 173.513992 6.472 173.520966 3.045 173.524323 13.228 173.526733 12.813 173.530975 8.804 217.088013 6.148 234.091873 23.743 247.09938 16.742001 248.107468 25.096001 259.086975 9.514 259.098938 15.293 260.10733 93.994003 261.114685 3.235 262.086456 46.730999 272.094727 10.657 272.107483 3.495 273.102753 3.168 273.115295 14.226 275.094543 14.699 276.102448 5.938 285.102905 11.8 286.123016 3.446 288.102478 43.651001 298.110504 10.753 298.123627 11.634 301.110138 15.252 302.117859 7.435 316.097778 30.087999 316.170105 26.792 341.165009 15.727 341.170532 8.401 342.185913 8.9 344.165039 72.329002 345.161224 7.265 370.180939 9.758 373.155457 37.755001 427.238525 27.393999 446.209351 15.561 452.234253 22.599001 455.233795 28.726999 528.287598 55.949001 607.26123 7.845 END IONS BEGIN IONS TITLE=CCMSLIB00010142056 PEPMASS=607.258 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=MCE-DRUG NAME=TMC647055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142056 SCANS=12332 55.05405 9.594 58.064915 21.754999 70.064911 10.982 86.059784 5.912 100.075417 100.0 112.07534 6.707 173.513992 6.472 173.526733 12.813 173.530975 8.804 217.088013 6.148 234.091873 23.743 247.099075 6.6 248.107559 25.096001 259.098846 15.293 260.10733 93.994003 262.086456 46.730999 288.102509 43.651001 298.123627 11.634 302.117859 7.435 316.097778 30.087999 316.170105 26.792 341.170532 8.401 342.185913 8.9 344.165161 72.329002 345.161224 7.265 370.180939 9.758 373.155457 37.755001 427.238678 19.714001 446.209351 15.561 452.235016 21.035999 455.234528 28.726999 528.287598 55.949001 607.26123 7.845 END IONS BEGIN IONS TITLE=CCMSLIB00010142057 PEPMASS=607.258 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=MCE-DRUG NAME=TMC647055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142057 SCANS=12333 55.05405 9.594 58.064869 21.754999 70.064911 10.982 86.059784 5.912 100.075356 100.0 112.07534 6.707 173.513992 6.472 217.088013 6.148 234.091873 23.743 247.099075 6.6 248.107559 25.096001 259.098846 15.293 260.10733 93.994003 262.086456 46.730999 288.102509 43.651001 298.123627 11.634 302.117859 7.435 316.097778 30.087999 316.170105 26.792 341.170532 8.401 342.185913 8.9 344.165161 72.329002 345.161224 7.265 370.181 9.758 373.155457 37.755001 455.234131 28.726999 END IONS BEGIN IONS TITLE=CCMSLIB00010142058 PEPMASS=607.258 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=MCE-DRUG NAME=TMC647055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142058 SCANS=12334 58.064976 30.516001 100.075562 75.841003 173.530975 15.736 370.180847 11.74 427.238678 35.237 446.209351 27.813 452.235168 37.598999 455.234924 50.136002 528.287598 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142059 PEPMASS=607.258 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=MCE-DRUG NAME=TMC647055 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142059 SCANS=12335 173.526733 23.556 452.234772 27.323 528.287659 100.0 607.26123 14.423 END IONS BEGIN IONS TITLE=CCMSLIB00010142060 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142060 SCANS=12336 41.038666 0.347 42.033894 1.077 43.041756 0.211 43.054321 0.179 44.04953 1.054 50.015171 0.664 51.022987 17.879 53.038635 2.983 55.01783 0.175 63.022934 0.262 65.038582 2.985 67.054237 0.121 69.069824 0.416 70.028618 0.445 74.015099 0.134 74.023384 0.228 74.93084 4.54 75.022995 0.164 76.030762 0.301 76.039268 0.798 77.038582 13.425 77.040588 0.171 78.046425 0.332 79.054161 0.339 80.049484 0.52 81.033493 0.14 86.096336 6.526 86.098778 0.13 88.039215 0.626 90.04644 0.087 91.054214 13.285 91.057617 0.125 92.049522 0.12 93.057281 0.209 93.069855 4.548 94.065163 0.314 95.045517 0.097 95.049156 32.949001 95.051933 0.443 95.054855 0.083 102.046425 1.429 103.052094 0.142 103.05423 52.959 103.057518 0.581 104.049416 0.178 105.044754 4.716 105.057396 0.133 105.069809 0.971 115.054184 1.107 116.034035 0.25 117.057518 0.287 118.065155 1.004 119.073006 0.731 120.060341 0.261 120.071251 0.092 120.075684 0.371 120.080711 100.0 120.08284 1.184 120.085892 0.99 120.089348 1.065 120.096085 0.706 120.100624 0.503 120.106583 0.223 126.091011 0.203 130.085907 0.273 132.080811 0.901 132.101669 1.384 133.064819 1.042 137.921387 0.106 144.101791 5.465 149.713013 0.103 149.715775 0.251 150.091293 1.409 152.944855 1.177 170.955505 1.391 172.07579 0.219 172.096542 0.637 173.521683 0.195 173.52562 0.217 173.529556 0.226 188.966187 0.379 190.107285 1.306 196.096848 0.548 228.13884 0.331 230.959015 0.482 246.148514 0.237 248.970261 0.322 263.175903 0.592 309.181274 5.325 END IONS BEGIN IONS TITLE=CCMSLIB00010142061 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142061 SCANS=12337 42.033791 0.432 44.049454 0.728 55.017723 0.308 69.069717 0.436 70.028618 0.782 74.023384 0.401 74.93074 4.493 76.039169 0.497 79.053978 0.462 86.096207 9.042 88.039108 0.697 91.0541 5.926 93.069702 3.479 95.048828 0.668 103.0541 11.908 105.06974 1.706 115.054138 1.945 116.034035 0.439 117.057892 0.313 120.060341 0.459 120.080559 100.0 120.089455 1.871 120.096085 1.241 120.100624 0.884 120.106583 0.391 126.091011 0.356 130.085907 0.48 132.08078 0.776 132.101669 2.431 133.064743 1.831 144.101776 9.6 150.091232 2.475 152.944855 2.067 170.955475 2.444 172.07579 0.384 172.096542 1.119 173.521606 0.343 173.526199 0.381 173.529556 0.397 188.966187 0.665 190.107285 2.295 196.096848 0.962 228.13884 0.582 230.959015 0.846 246.148514 0.416 248.970261 0.565 263.175903 1.04 309.181274 9.355 END IONS BEGIN IONS TITLE=CCMSLIB00010142062 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142062 SCANS=12338 42.033791 0.576 44.049454 0.971 55.017723 0.41 69.069717 0.581 70.028618 1.042 74.023384 0.534 74.93074 5.987 76.039116 0.658 79.053978 0.616 86.096237 12.048 88.039284 0.518 91.054085 7.896 93.069702 4.636 95.048828 0.89 103.0541 15.868 105.06974 2.274 115.054138 2.592 117.057892 0.418 120.060341 0.487 120.080673 100.0 120.088852 1.921 120.096443 0.869 120.100761 0.802 132.080856 1.033 133.064743 2.439 144.101395 0.535 150.091431 0.533 152.944855 0.553 170.955246 0.835 173.526718 0.452 173.529556 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010142063 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142063 SCANS=12339 76.03923 0.497 86.09623 6.244 88.039017 0.697 91.054131 0.785 103.0541 0.459 116.034035 0.439 120.060341 0.459 120.080658 100.0 120.089256 1.871 120.096359 0.911 120.100746 0.862 120.106644 0.345 126.091011 0.356 130.085999 0.48 132.080688 0.573 132.101807 2.431 133.064743 1.162 144.101944 9.6 150.091339 2.475 152.944885 2.067 170.955704 2.444 172.07579 0.384 172.096756 0.514 173.521606 0.343 188.966431 0.53 190.107651 0.514 196.097641 0.411 228.13884 0.582 263.176575 0.344 309.181732 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010142064 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142064 SCANS=12340 86.096039 2.503 91.054344 0.375 120.080353 100.0 120.09021 1.866 120.095695 1.412 120.10041 1.007 120.106529 0.445 130.085785 0.442 132.101517 2.765 144.101562 7.642 150.091019 1.843 152.944748 0.901 170.955246 1.994 172.096436 1.274 173.525742 0.434 188.965988 0.757 190.107193 2.613 196.096512 1.096 230.959015 0.963 246.148514 0.473 248.970261 0.643 263.17569 1.184 309.181244 10.65 END IONS BEGIN IONS TITLE=CCMSLIB00010142065 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142065 SCANS=12341 42.033791 0.576 44.049454 0.971 55.017723 0.41 69.069717 0.581 70.028618 1.042 74.023384 0.534 74.930733 5.987 76.039116 0.658 79.053978 0.616 86.09623 12.048 88.039284 0.518 91.054085 7.896 93.069702 4.636 95.048828 0.89 103.0541 15.868 105.06974 2.274 115.054138 2.592 117.057892 0.418 120.060341 0.487 120.080673 100.0 120.088852 1.921 120.096443 0.869 120.100761 0.802 132.080856 1.033 133.064743 2.439 144.101395 0.535 150.091431 0.533 152.944855 0.553 170.955246 0.835 173.529556 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010142066 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142066 SCANS=12342 76.03923 0.497 86.09623 6.244 88.039017 0.697 91.054131 0.785 103.0541 0.459 116.034035 0.439 120.060341 0.459 120.080658 100.0 120.089256 1.871 120.096359 0.911 120.100746 0.862 120.106644 0.345 126.091011 0.356 130.085999 0.48 132.080688 0.573 132.101807 2.431 133.064743 1.162 144.101944 9.6 150.091339 2.475 152.944885 2.067 170.955658 2.444 172.07579 0.384 172.096756 0.514 173.521606 0.343 188.966431 0.53 190.107651 0.514 196.097641 0.411 228.13884 0.582 263.176575 0.344 309.181732 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010142067 PEPMASS=309.181 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=MCE-DRUG NAME=Bestatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 INCHIAUX=VGGGPCQERPFHOB-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142067 SCANS=12343 86.096039 2.503 91.054344 0.375 120.080338 100.0 120.09021 1.866 120.095695 1.412 120.10041 1.007 120.106529 0.445 130.085785 0.442 132.101517 2.765 144.101562 7.642 150.091019 1.843 152.944748 0.901 170.955246 1.994 172.096436 1.274 188.965988 0.757 190.107193 2.613 196.096512 1.096 230.959015 0.963 246.148514 0.473 248.970261 0.643 263.17569 1.184 309.181274 10.65 END IONS BEGIN IONS TITLE=CCMSLIB00010142068 PEPMASS=357.096 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=MCE-DRUG NAME=sulindac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142068 SCANS=12344 149.714981 5.075 149.717499 3.217 173.076675 4.273 173.521515 1.111 173.525574 2.446 173.532394 1.573 231.060684 1.643 233.076462 100.0 234.084259 10.741 247.092194 6.728 248.100006 29.278999 248.129074 1.539 280.073181 2.422 295.095459 2.191 297.076691 1.64 340.093353 9.239 342.072052 2.258 357.095764 23.563 END IONS BEGIN IONS TITLE=CCMSLIB00010142069 PEPMASS=357.096 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=MCE-DRUG NAME=sulindac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142069 SCANS=12345 173.076675 8.778 173.526245 4.479 173.532394 3.232 233.076645 100.0 234.084366 17.576 247.092194 13.821 248.100006 60.146999 248.129074 3.162 280.073181 4.976 295.095459 4.502 297.076691 3.37 340.093353 18.98 342.072052 4.639 357.095764 48.404999 END IONS BEGIN IONS TITLE=CCMSLIB00010142070 PEPMASS=357.096 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=MCE-DRUG NAME=sulindac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142070 SCANS=12346 173.076675 8.778 233.076675 100.0 234.084351 17.576 247.09227 13.821 248.100067 60.146999 248.129074 3.162 END IONS BEGIN IONS TITLE=CCMSLIB00010142071 PEPMASS=357.096 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=MCE-DRUG NAME=sulindac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142071 SCANS=12347 173.532394 9.626 233.076614 100.0 234.084396 15.434 247.091995 15.387 248.100204 17.856001 280.073181 14.82 295.095459 13.407 297.076691 10.036 340.093323 56.522999 342.072052 13.814 357.096191 46.876999 END IONS BEGIN IONS TITLE=CCMSLIB00010142072 PEPMASS=357.096 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=MCE-DRUG NAME=sulindac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142072 SCANS=12348 173.526245 9.254 233.075943 6.574 248.09903 9.833 340.093414 13.783 357.095642 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142078 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142078 SCANS=12354 50.01516 1.933 51.022984 34.131001 53.038631 2.178 77.038567 26.855 91.054192 1.921 95.049126 36.411999 105.033432 100.0 105.044731 6.611 117.057198 1.532 118.06501 11.84 132.08078 4.284 135.080551 2.313 149.709808 2.59 149.713272 1.667 149.716003 12.247 149.718124 6.871 149.724777 2.669 160.07579 7.953 173.515045 3.402 173.517502 4.19 173.522018 7.056 173.525192 7.629 173.533585 4.023 174.090652 4.713 187.054596 1.412 192.10199 56.334999 234.112534 7.105 260.129425 3.313 268.100159 9.79 305.107727 3.072 306.115936 4.72 317.107391 5.01 318.115479 12.64 319.123383 36.325001 332.118378 1.567 338.12851 3.537 348.113342 53.911999 351.150024 17.455999 361.120911 1.803 362.129028 23.138 394.156189 12.661 404.140198 4.008 436.165924 10.134 END IONS BEGIN IONS TITLE=CCMSLIB00010142079 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142079 SCANS=12355 95.048965 12.389 105.033318 100.0 118.06501 14.217 149.715393 3.741 173.515045 4.086 173.517502 5.031 173.521698 8.472 173.523254 8.354 173.526123 8.734 173.533585 4.831 174.090652 5.66 192.101868 47.110001 234.112534 8.531 260.129425 3.978 268.100159 11.755 306.11615 5.667 319.123932 23.914 338.12851 4.247 348.113617 61.661999 351.150055 20.961 362.129578 21.783001 394.156189 15.203 404.140198 4.812 436.165924 12.168 END IONS BEGIN IONS TITLE=CCMSLIB00010142080 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142080 SCANS=12356 95.048965 12.389 105.033333 100.0 118.06501 14.217 173.522293 7.803 173.526123 8.734 192.10199 5.625 268.100159 11.755 306.11615 5.667 319.123932 23.914 348.114349 30.785999 351.150055 20.961 362.130066 7.333 END IONS BEGIN IONS TITLE=CCMSLIB00010142081 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142081 SCANS=12357 105.033234 26.962999 173.515045 6.626 173.521149 13.74 173.533585 7.834 174.090652 9.179 192.101868 76.400002 234.112411 8.805 348.113464 100.0 362.129547 35.327 394.156189 24.655001 404.139069 7.804 END IONS BEGIN IONS TITLE=CCMSLIB00010142082 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142082 SCANS=12358 149.715393 6.657 173.517502 8.954 173.523254 14.867 192.101837 51.445999 234.11261 15.182 260.129425 7.08 338.12851 7.558 348.113373 100.0 362.129242 15.928 404.141602 6.903 436.165924 21.653999 END IONS BEGIN IONS TITLE=CCMSLIB00010142083 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142083 SCANS=12359 95.048927 12.389 105.03334 100.0 118.06498 14.217 173.526123 8.734 192.10199 5.625 268.100067 11.755 306.116211 5.667 319.123993 23.914 348.114166 30.785999 351.149994 20.961 362.131042 7.333 END IONS BEGIN IONS TITLE=CCMSLIB00010142084 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142084 SCANS=12360 105.033089 26.962999 173.521149 13.74 174.090652 9.179 192.101639 76.400002 234.112411 8.805 348.113068 100.0 362.128815 35.327 394.155792 24.655001 404.139069 7.804 END IONS BEGIN IONS TITLE=CCMSLIB00010142085 PEPMASS=571.234 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=MCE-DRUG NAME=Midostaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 INCHIAUX=BMGQWWVMWDBQGC-IIFHNQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142085 SCANS=12361 149.715393 6.657 173.523254 14.867 192.101593 51.445999 234.112366 15.182 338.12851 7.558 348.112732 100.0 362.128662 15.928 436.165344 21.653999 END IONS BEGIN IONS TITLE=CCMSLIB00010142086 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142086 SCANS=12362 41.038586 7.824 42.033875 0.59 43.041683 0.216 44.979324 1.236 45.987133 1.136 46.994949 4.996 48.002831 0.292 48.990692 1.18 55.017868 0.514 56.049427 40.312 56.05249 0.944 57.033424 0.708 57.934727 6.182 58.932552 1.554 59.930061 1.14 61.010555 2.016 61.927635 1.14 62.018372 7.265 62.989803 6.063 63.00631 0.377 64.014099 1.335 64.985588 0.362 72.958237 0.284 73.955978 0.291 74.927391 0.543 74.937462 0.83 75.935242 1.224 75.945305 0.506 78.013268 4.755 79.021072 7.769 81.016792 0.856 84.03746 0.354 84.044296 100.0 84.046661 1.211 84.049805 2.137 84.053299 1.385 84.055817 0.948 85.02829 2.266 85.052246 0.215 90.914658 0.562 91.912415 0.533 92.948158 0.296 93.945679 0.535 101.906822 0.333 102.05481 31.033001 102.061691 0.483 102.904709 0.403 102.914696 0.858 103.922516 0.185 108.92527 0.422 109.923149 0.155 115.986252 1.446 116.48526 0.595 117.482574 0.375 118.909584 0.192 119.907478 0.39 119.917488 0.163 124.991524 5.289 125.490669 2.061 126.488533 1.345 126.987991 0.662 130.04985 32.951 130.052094 0.249 131.033859 0.623 133.996902 1.351 136.920242 1.256 137.917877 0.458 137.928207 0.47 138.935852 0.737 148.060455 12.447 148.978485 0.543 149.715988 0.364 151.94371 0.799 152.94136 0.825 152.951523 1.959 153.948914 0.467 153.95932 3.845 155.928482 0.323 155.955032 0.501 156.946304 0.341 157.952057 0.633 170.952316 0.245 170.962082 0.291 173.522736 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010142087 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142087 SCANS=12363 41.038521 7.824 44.979286 1.236 45.987106 1.136 46.994911 4.996 48.002831 0.292 48.990692 1.18 56.049358 40.312 56.05249 0.944 57.03339 0.708 57.934643 6.182 58.932491 1.554 59.930061 1.14 61.010513 2.016 61.927605 1.14 62.018314 7.265 62.98975 6.063 63.00631 0.377 64.014099 1.335 64.985588 0.362 73.95591 0.291 74.927299 0.543 74.937454 0.737 75.935181 1.224 75.945297 0.506 78.013206 4.755 79.021049 7.769 81.016792 0.856 84.03746 0.354 84.044205 100.0 84.049805 2.137 84.053299 1.385 84.055817 0.948 85.028214 2.266 91.912346 0.533 92.948158 0.296 93.945679 0.535 102.054794 31.033001 102.061691 0.483 115.986229 1.446 116.48526 0.595 117.482574 0.375 119.90757 0.39 124.991508 5.289 125.490669 2.061 126.488533 1.345 126.987991 0.662 130.049835 32.951 131.033859 0.623 133.996902 1.351 136.920334 0.653 137.917755 0.458 137.928497 0.313 138.935806 0.593 148.060455 12.447 148.978485 0.543 151.943771 0.739 152.941025 0.433 152.951553 1.959 153.948914 0.467 153.959335 3.348 155.928482 0.323 155.955032 0.501 156.946304 0.341 157.952057 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010142088 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142088 SCANS=12364 41.038521 19.408001 44.979286 3.067 45.987095 2.818 46.994911 12.394 48.002831 0.725 48.990692 2.927 56.049355 100.0 56.05249 2.343 56.054283 2.072 57.03339 1.757 57.934643 15.336 58.932491 3.854 59.930061 2.827 61.010502 5.001 61.927605 2.827 62.018314 7.281 62.989746 15.041 63.00631 0.934 64.014122 1.755 64.985588 0.898 73.95591 0.722 74.927299 1.347 74.937454 1.827 75.935181 3.036 75.945297 1.256 78.013199 2.924 84.044189 92.782997 84.049873 1.73 84.053169 1.321 85.028152 2.267 91.912346 1.323 92.948158 0.735 93.945679 1.328 119.90757 0.967 138.935806 1.47 153.959381 1.196 156.946304 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010142089 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142089 SCANS=12365 46.994926 0.562 56.049389 1.644 61.010525 1.148 62.018311 6.961 62.989784 1.458 64.014091 1.477 78.013222 4.715 79.021042 10.405 81.016777 1.147 84.044212 100.0 84.049774 1.889 84.053276 1.328 84.055817 0.961 85.028214 1.922 102.054794 41.560001 102.061676 0.647 115.986229 1.937 116.48526 0.797 117.482574 0.502 124.991508 7.084 125.490715 2.761 126.488708 1.801 126.987991 0.887 130.049835 44.127998 131.033859 0.835 133.996826 0.72 148.060455 16.669001 148.978485 0.727 151.943878 0.905 152.941025 0.58 152.951614 2.623 153.948914 0.626 153.959335 2.818 155.954849 0.578 157.952209 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010142090 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142090 SCANS=12366 45.987137 0.38 46.994896 0.762 56.049381 2.758 61.010521 1.659 62.018314 7.265 62.989742 1.665 64.014099 1.335 78.013191 4.755 79.021072 4.544 81.016815 0.604 84.03746 0.354 84.044205 100.0 84.049805 2.137 84.05336 1.385 84.055817 0.948 85.028236 2.266 102.054802 27.768 102.061707 0.474 124.991493 1.262 125.490593 1.104 126.488335 1.228 130.049835 18.440001 133.996933 1.351 136.920334 0.653 137.917755 0.458 137.928497 0.313 148.060455 4.119 151.943665 0.739 152.951416 0.836 153.95932 3.348 155.928482 0.323 155.955185 0.501 157.951935 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010142091 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142091 SCANS=12367 41.026066 0.193 41.038662 10.965 42.033909 4.228 51.022953 0.116 52.018227 0.087 53.002201 0.076 54.010067 0.106 54.033863 5.607 55.01786 0.083 67.041634 2.7 68.046677 0.071 68.049438 26.844 68.052597 0.288 68.055969 0.25 69.044731 0.148 78.033859 0.214 86.060097 0.187 94.052589 0.062 95.051773 0.091 95.056664 0.429 95.060333 100.0 95.063164 0.996 95.066826 1.286 95.071098 0.873 95.074257 0.625 95.078629 0.269 96.044258 0.197 105.069885 0.179 113.07074 0.114 133.101486 0.137 149.713928 0.196 201.095276 0.103 201.138931 16.542 END IONS BEGIN IONS TITLE=CCMSLIB00010142092 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142092 SCANS=12368 41.038574 2.356 42.033806 0.315 54.033787 0.336 67.041534 1.047 68.049355 22.709 68.053459 0.437 68.055969 0.382 86.060074 0.228 95.060226 100.0 95.066849 1.966 95.071159 1.333 95.074257 0.955 95.078629 0.411 96.044167 0.302 105.069885 0.274 113.07074 0.175 133.101486 0.21 149.713928 0.3 201.095276 0.157 201.138931 25.278999 END IONS BEGIN IONS TITLE=CCMSLIB00010142093 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142093 SCANS=12369 41.038574 3.501 42.033806 0.468 54.033787 0.499 67.041534 1.556 68.049355 33.755001 68.053459 0.649 68.055969 0.568 86.060074 0.339 95.060287 100.0 95.066696 1.705 95.071358 1.518 95.074211 0.793 95.078857 0.351 96.044167 0.449 105.069885 0.407 133.101639 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010142094 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142094 SCANS=12370 68.049316 1.157 95.060257 100.0 95.066833 1.966 95.071259 1.333 95.074356 0.955 95.078674 0.411 133.101318 0.174 201.139053 4.379 END IONS BEGIN IONS TITLE=CCMSLIB00010142095 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142095 SCANS=12371 68.049362 0.396 95.060127 100.0 95.066994 2.141 95.070869 1.546 95.07415 0.91 95.078384 0.392 113.07074 0.241 149.713928 0.413 201.095276 0.216 201.138916 34.842999 END IONS BEGIN IONS TITLE=CCMSLIB00010142096 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142096 SCANS=12372 41.038578 3.501 42.033806 0.468 54.033787 0.499 67.041557 1.556 68.049362 33.755001 68.053459 0.649 68.055969 0.568 86.060074 0.339 95.060303 100.0 95.066673 1.705 95.071358 1.518 95.074211 0.793 95.078857 0.351 96.044167 0.449 105.069885 0.407 133.101639 0.312 END IONS BEGIN IONS TITLE=CCMSLIB00010142097 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142097 SCANS=12373 68.049347 1.157 95.060272 100.0 95.066833 1.966 95.071259 1.333 95.074356 0.955 95.078674 0.411 133.101318 0.174 201.139069 4.379 END IONS BEGIN IONS TITLE=CCMSLIB00010142098 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142098 SCANS=12374 68.049362 0.396 95.060127 100.0 95.066994 2.141 95.0709 1.546 95.07415 0.91 95.078384 0.392 113.07074 0.241 149.713928 0.413 201.095276 0.216 201.138916 34.842999 END IONS BEGIN IONS TITLE=CCMSLIB00010142099 PEPMASS=281.117 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=MCE-DRUG NAME=PHENPROCOUMON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142099 SCANS=12375 41.038673 0.462 43.017933 0.29 43.759884 0.126 50.015163 0.195 50.767811 0.179 51.022964 4.755 53.002274 0.318 53.038609 2.204 55.017879 0.859 55.054249 6.324 65.038574 14.395 65.040604 0.17 67.017815 0.615 69.033485 0.338 77.038574 16.177 77.041176 0.185 79.054214 21.021 79.056313 0.436 81.033424 0.633 83.049126 10.733 89.038551 0.14 91.05423 4.49 93.033516 2.807 95.049133 18.021999 95.052734 0.187 102.04644 0.252 103.054245 1.949 105.033501 0.263 105.044746 2.861 105.070007 0.157 107.049149 19.386999 107.052773 0.266 107.08564 0.419 109.028442 1.377 111.044075 1.695 115.054283 2.055 116.062035 0.317 119.049301 0.144 119.08567 0.14 121.028427 24.768999 121.031097 0.235 121.033524 0.186 121.039566 1.464 127.039024 0.118 128.062088 1.015 129.069885 0.376 131.049271 0.358 132.057053 0.183 135.080383 0.698 139.039124 0.222 141.070068 0.22 144.057114 0.171 145.064911 0.185 147.044174 0.387 147.080521 0.229 149.713989 0.158 149.716537 0.449 163.039001 0.166 173.519806 0.243 173.522003 0.145 173.524292 0.287 175.027725 0.138 175.030258 0.335 175.039185 54.129002 175.046036 0.115 175.048187 0.469 203.025742 0.32 203.055847 0.176 203.059265 0.602 203.061508 0.388 203.070511 100.0 203.079117 0.479 203.081833 0.674 203.084854 0.294 203.115128 0.285 281.11792 3.477 END IONS BEGIN IONS TITLE=CCMSLIB00010142100 PEPMASS=281.117 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=MCE-DRUG NAME=PHENPROCOUMON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142100 SCANS=12376 53.038437 1.132 55.017761 0.785 55.054085 4.141 65.038376 0.723 67.017754 0.577 69.033478 0.829 79.053986 8.122 81.033203 0.809 83.04895 9.575 91.053993 2.667 95.048927 11.728 103.054115 0.93 107.048973 21.075001 107.08564 1.028 109.028244 0.94 115.054321 0.665 121.028305 27.854 121.038475 0.669 129.069672 0.666 135.080383 1.711 173.519806 0.597 173.524857 0.705 175.03923 46.123001 203.025742 0.785 203.070587 100.0 203.115128 0.7 281.11792 8.524 END IONS BEGIN IONS TITLE=CCMSLIB00010142101 PEPMASS=281.117 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=MCE-DRUG NAME=PHENPROCOUMON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142101 SCANS=12377 53.038437 2.455 55.017761 1.701 55.054085 8.978 65.038376 1.567 67.017754 1.251 69.033279 1.233 79.053986 17.610001 81.033203 1.754 83.048897 20.76 91.053993 5.783 95.048927 25.426001 103.054115 2.016 107.048973 45.692001 107.085426 1.629 109.028244 2.037 115.054321 1.442 121.028259 60.389 121.038475 1.451 129.069672 1.445 173.519852 1.294 175.03923 100.0 203.070892 7.953 END IONS BEGIN IONS TITLE=CCMSLIB00010142102 PEPMASS=281.117 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=MCE-DRUG NAME=PHENPROCOUMON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142102 SCANS=12378 69.033531 0.719 83.049156 2.347 107.0858 1.056 121.028587 2.963 135.080246 1.165 173.519745 0.607 175.03923 32.861 203.025742 0.807 203.070572 100.0 203.115128 0.719 281.118073 0.764 END IONS BEGIN IONS TITLE=CCMSLIB00010142103 PEPMASS=281.117 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=MCE-DRUG NAME=PHENPROCOUMON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142103 SCANS=12379 69.033569 0.829 121.02906 0.552 135.080475 1.711 173.524857 0.705 175.039261 6.238 203.070602 100.0 281.11792 8.524 END IONS BEGIN IONS TITLE=CCMSLIB00010142104 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142104 SCANS=12380 41.03867 0.697 42.033909 2.857 43.017929 0.168 43.041729 0.274 43.054306 0.476 44.049561 6.128 45.033562 1.209 45.057373 0.486 46.065201 0.537 53.038631 0.136 55.041718 0.447 55.05426 0.187 56.049526 0.48 57.05735 5.364 58.028809 0.125 58.065105 31.142 58.068199 0.389 67.041649 0.208 68.049484 0.339 70.065132 1.348 71.049141 0.668 71.072968 0.147 72.08078 0.651 73.052223 0.433 82.065125 2.479 83.072937 2.921 84.959503 0.274 86.060089 0.243 88.075691 13.108 88.0784 0.163 91.054214 0.389 98.09639 6.741 100.075737 0.371 101.083542 0.625 107.049057 0.173 116.087578 0.212 116.098 0.191 116.101463 0.243 116.104424 0.267 116.106949 100.0 116.109787 1.228 116.11496 0.828 116.117348 0.113 116.121735 0.472 116.125954 0.378 149.714218 0.142 149.716248 0.226 157.101349 0.127 173.521957 0.21 173.525116 0.193 173.529312 0.168 175.111832 0.229 318.206818 20.207001 END IONS BEGIN IONS TITLE=CCMSLIB00010142105 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142105 SCANS=12381 42.033833 0.985 44.049538 0.32 57.057499 0.319 58.064991 34.263 58.068428 0.825 83.072823 1.296 84.959503 0.58 88.075531 2.687 91.054207 0.826 98.096245 6.495 107.048996 0.368 116.087578 0.449 116.106834 100.0 116.114906 1.755 116.121735 1.0 116.125954 0.802 173.521957 0.446 173.525467 0.357 173.529312 0.355 175.111832 0.486 318.206818 42.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010142106 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142106 SCANS=12382 42.033833 1.138 44.049538 0.37 57.057499 0.369 58.065002 39.595001 58.068436 0.953 83.072823 1.498 84.959503 0.67 88.075516 3.105 91.054207 0.954 98.096268 5.069 107.048996 0.425 116.087662 0.519 116.10688 100.0 116.114845 1.759 116.121643 0.863 116.126076 0.851 173.521957 0.515 173.530014 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010142107 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142107 SCANS=12383 58.06485 4.908 98.096115 3.184 116.106598 39.944 116.116158 0.733 173.525467 0.834 318.206818 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142108 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142108 SCANS=12384 58.064987 28.43 58.068417 0.622 83.072823 0.511 88.075577 0.628 98.096252 6.495 116.087486 0.416 116.106842 100.0 116.114738 1.755 116.121803 1.0 116.125839 0.802 173.528687 0.355 175.111832 0.486 318.207489 1.577 END IONS BEGIN IONS TITLE=CCMSLIB00010142109 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142109 SCANS=12385 42.033833 1.138 44.049538 0.37 57.057499 0.369 58.06501 39.595001 58.068436 0.953 58.070065 0.792 83.072823 1.498 84.959503 0.67 88.075516 3.105 91.054207 0.954 98.096283 5.069 107.048996 0.425 116.087662 0.519 116.106895 100.0 116.114891 1.759 116.121643 0.863 116.126076 0.851 173.530014 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010142110 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142110 SCANS=12386 58.064857 4.908 98.096123 3.184 116.106606 39.944 116.116158 0.733 318.206818 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142111 PEPMASS=318.206 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=MCE-DRUG NAME=Glycopyrronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 INCHI=InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 INCHIAUX=ANGKOCUUWGHLCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142111 SCANS=12387 58.064995 28.43 58.068417 0.622 58.070076 0.55 83.072823 0.511 88.075577 0.628 98.096268 6.495 116.087486 0.416 116.10685 100.0 116.114815 1.755 116.121803 1.0 116.125839 0.802 175.111832 0.486 318.20752 1.577 END IONS BEGIN IONS TITLE=CCMSLIB00010142112 PEPMASS=631.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SNDX-5613 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C INCHI=InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3 INCHIAUX=FRVSRBKUQZKTOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142112 SCANS=12388 41.038647 2.218 42.033901 5.87 51.022945 1.366 53.038609 3.305 55.054249 14.541 56.049404 3.077 58.06498 9.608 65.038597 1.377 67.054123 27.521999 68.049355 5.418 70.064857 3.168 79.0541 6.503 80.0494 1.76 81.06974 9.956 82.064926 11.998 84.08062 2.332 91.053947 2.837 93.069763 12.165 94.065056 4.423 95.049072 1.307 95.072922 2.333 95.078804 1.801 95.085434 77.768997 96.080673 23.886999 100.111893 5.525 108.080597 6.839 109.088501 11.211 110.027023 2.897 110.096313 100.0 110.105537 2.201 111.104538 1.755 112.111954 6.23 122.026901 2.297 124.112015 16.799 138.034988 5.569 149.715851 11.386 149.718094 3.859 150.035004 2.374 173.515335 2.527 173.521637 2.536 173.525085 5.491 173.527283 1.634 173.532944 1.745 190.030075 17.548 193.169983 3.991 204.175186 2.678 217.041367 4.24 232.052322 16.16 244.052277 11.853 246.067566 2.172 262.062897 9.184 270.068695 2.998 274.136261 3.127 284.084259 2.97 285.163483 1.865 299.180908 1.545 304.146973 2.192 313.19574 7.218 341.141815 17.037001 544.24054 17.177999 631.345093 10.904 END IONS BEGIN IONS TITLE=CCMSLIB00010142113 PEPMASS=631.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SNDX-5613 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C INCHI=InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3 INCHIAUX=FRVSRBKUQZKTOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142113 SCANS=12389 55.054119 5.599 56.049358 3.077 58.06498 9.608 67.054016 27.521999 68.049355 5.418 70.064857 3.168 79.054016 6.503 81.06971 9.956 82.064903 11.998 84.08062 2.332 91.053947 2.837 93.06971 12.165 94.064995 4.423 95.078804 1.801 95.085342 77.768997 96.080582 23.886999 100.111893 5.525 108.080544 6.839 109.088486 11.211 110.027023 2.897 110.096268 100.0 110.105537 2.201 111.104538 1.755 112.111954 6.23 122.026901 2.297 124.112015 16.799 138.034988 5.569 150.035004 2.374 173.515335 2.527 173.525269 5.252 173.532944 1.745 190.030075 17.548 193.169983 3.991 204.175186 2.678 217.041367 4.24 232.052322 16.16 244.052277 11.853 246.067566 2.172 262.062897 9.184 270.068695 2.998 274.136261 3.127 284.084259 2.97 285.163483 1.865 299.180908 1.545 304.146973 2.192 313.19574 7.218 341.141815 17.037001 544.241272 17.177999 631.345093 10.904 END IONS BEGIN IONS TITLE=CCMSLIB00010142114 PEPMASS=631.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SNDX-5613 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C INCHI=InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3 INCHIAUX=FRVSRBKUQZKTOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142114 SCANS=12390 55.054089 5.599 56.049358 3.077 58.06498 9.608 67.054008 27.521999 68.049355 5.418 70.064857 3.168 79.054016 6.503 81.069702 9.956 82.064888 11.998 84.08062 2.332 91.053947 2.837 93.069702 12.165 94.064995 4.423 95.085327 77.768997 96.080582 23.886999 100.111885 3.534 108.080544 6.839 109.08847 11.211 110.026917 2.897 110.096252 100.0 110.105537 2.201 112.111954 6.23 122.026901 2.297 124.112007 16.799 138.034973 5.569 150.035004 2.374 173.524826 4.682 190.030075 17.548 193.1698 2.198 204.175339 2.678 217.041367 4.24 232.052261 16.16 244.052307 11.853 246.067566 2.172 262.063019 9.184 270.068695 2.998 274.136261 3.127 284.084259 2.97 313.195679 2.28 341.141693 17.037001 END IONS BEGIN IONS TITLE=CCMSLIB00010142116 PEPMASS=631.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SNDX-5613 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C INCHI=InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3 INCHIAUX=FRVSRBKUQZKTOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142116 SCANS=12392 55.054226 4.145 58.064976 12.388 67.054031 15.542 81.06974 7.41 82.06498 4.986 93.069756 5.799 95.078804 4.679 95.085381 100.0 96.080574 26.910999 100.111893 14.355 109.088524 14.031 110.027191 4.773 110.096298 96.778999 111.104538 4.559 112.111969 5.237 124.112038 21.320999 138.035034 6.731 173.515335 6.566 173.532944 4.534 190.030106 6.283 193.17009 10.371 204.174988 5.513 232.052628 9.753 244.052185 11.334 262.062744 15.984 285.163483 4.846 299.180908 4.014 304.146973 5.697 313.19577 18.754999 341.141968 40.755001 544.241272 44.636002 631.348816 4.591 END IONS BEGIN IONS TITLE=CCMSLIB00010142117 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142117 SCANS=12393 40.511215 0.089 41.038647 0.236 42.033913 0.132 44.460472 0.382 44.46299 0.649 51.022972 0.254 53.038597 0.251 55.017868 0.289 57.013527 0.524 58.028816 0.313 60.02446 10.194 62.017796 0.25 63.022949 0.14 64.018135 0.227 65.038551 0.728 67.029114 1.224 67.054192 0.63 75.004021 0.124 77.038551 1.24 79.054138 18.1 79.058968 0.336 81.013474 0.435 81.069702 0.786 82.00872 0.174 83.02916 0.115 85.019691 0.988 87.010345 0.188 87.035332 12.0 88.018166 0.55 91.054184 0.993 92.062012 0.114 93.069626 0.242 95.04908 2.511 100.018105 0.124 105.044701 0.416 105.069809 0.347 106.008743 0.12 106.028748 0.286 107.016525 0.393 107.049065 0.531 107.085426 8.679 108.024391 3.672 109.032196 0.132 109.064766 0.158 110.040146 0.137 112.030602 2.724 114.021317 0.093 115.029045 0.281 117.069641 0.231 125.051033 0.218 126.034966 0.651 128.050705 0.232 130.008713 0.119 130.041138 0.428 132.024414 0.173 133.039551 0.136 134.027466 0.615 135.035324 3.829 135.055267 0.13 135.080383 9.675 136.043182 0.725 137.05098 3.956 138.009811 0.201 139.022903 0.106 141.031982 0.086 142.040024 0.803 147.035294 0.243 148.043213 0.117 149.700577 0.133 149.708023 0.115 149.712448 0.211 149.715332 0.598 149.718124 0.431 149.719879 0.12 149.724457 0.168 150.014969 0.373 152.030594 0.104 152.038025 0.516 153.045868 1.419 157.019669 0.397 159.035385 0.225 160.050613 0.547 161.038406 5.318 162.038254 0.224 162.046265 31.103001 162.054184 0.211 164.024414 0.118 166.033875 0.281 167.041504 0.121 172.030273 0.099 173.517365 0.202 173.52124 0.273 173.523499 0.321 173.52623 0.232 173.530685 0.251 174.046402 0.976 175.030594 0.135 177.026031 0.624 177.046066 0.215 179.041763 0.251 180.056931 0.213 181.051086 0.214 184.030716 0.398 185.038467 0.454 186.046356 0.662 189.057236 0.173 192.036621 0.139 195.036575 0.606 199.041473 0.269 201.057312 0.503 202.041245 0.634 204.036957 3.571 206.05275 0.723 208.062164 0.149 211.041687 1.146 219.068054 0.115 220.055756 0.239 221.063568 1.311 222.047623 1.076 228.068207 1.043 229.052307 0.302 230.040298 0.152 231.040817 0.097 231.047897 15.374 231.061295 0.108 231.074371 0.186 247.04245 0.102 247.066498 0.171 248.013855 0.544 248.027985 0.47 248.054962 0.248 248.05925 0.67 248.062393 0.564 248.074387 100.0 248.086472 0.424 248.089569 0.723 248.093842 0.214 248.09816 0.123 248.134445 0.586 248.151047 0.205 249.058701 0.101 249.078094 0.103 274.053864 8.112 354.152039 0.361 382.148254 0.435 400.15799 30.035 END IONS BEGIN IONS TITLE=CCMSLIB00010142118 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142118 SCANS=12394 44.460472 0.472 44.46299 0.801 62.016678 0.228 62.020176 0.223 67.054184 0.472 77.03849 0.24 79.0541 22.351999 79.058968 0.414 81.069702 0.971 87.035187 1.199 91.0541 0.686 93.069626 0.299 95.049019 0.456 105.069756 0.273 107.048935 0.291 107.085403 10.718 112.030647 0.25 117.069641 0.285 135.080383 11.948 137.050842 1.047 162.046265 4.787 173.517365 0.25 173.521149 0.337 173.530685 0.31 204.037125 0.24 206.052826 0.323 221.063599 0.766 228.068192 0.599 231.047882 5.031 231.074371 0.23 248.013855 0.672 248.027985 0.58 248.074417 100.0 248.134445 0.723 248.151047 0.254 274.053925 10.017 354.152039 0.446 382.148254 0.537 400.15799 37.091 END IONS BEGIN IONS TITLE=CCMSLIB00010142119 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142119 SCANS=12395 62.016678 0.228 62.020176 0.223 67.054184 0.472 77.03849 0.24 79.054092 22.351999 79.058968 0.414 81.069695 0.971 87.035187 1.199 91.0541 0.686 93.069626 0.299 95.049019 0.456 105.069756 0.273 107.048935 0.291 107.085381 10.718 112.030647 0.25 117.069641 0.285 135.080353 5.921 137.050842 1.047 162.046219 4.787 173.517456 0.25 173.531448 0.214 204.037125 0.24 206.052826 0.323 221.063599 0.766 228.068192 0.599 231.047836 5.031 231.074371 0.23 248.07428 100.0 248.134308 0.723 248.151047 0.254 274.053772 6.01 END IONS BEGIN IONS TITLE=CCMSLIB00010142120 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142120 SCANS=12396 44.460472 1.273 44.46299 2.16 135.079895 1.732 173.521149 0.91 173.530151 0.836 248.07402 7.808 274.052948 1.583 382.148987 0.763 400.157928 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142121 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142121 SCANS=12397 79.054115 8.117 81.069725 0.437 107.085426 8.279 135.080429 11.974 162.047104 0.289 173.517273 0.249 231.048401 0.507 248.013855 0.673 248.027985 0.582 248.07457 100.0 248.134613 0.581 274.054077 10.039 354.152039 0.447 382.147888 0.538 400.158447 5.264 END IONS BEGIN IONS TITLE=CCMSLIB00010142122 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142122 SCANS=12398 62.016678 0.228 62.020176 0.223 67.054184 0.472 77.03849 0.24 79.054108 22.351999 79.058807 0.414 81.069725 0.971 87.03521 1.199 91.054085 0.686 93.069626 0.299 95.049019 0.456 105.069756 0.273 107.048958 0.291 107.085381 10.718 112.030647 0.25 117.069641 0.285 135.080322 5.921 137.050812 1.047 162.046188 4.787 173.531448 0.214 204.037125 0.24 206.052704 0.323 221.063477 0.766 228.068146 0.599 231.047714 5.031 231.074371 0.23 248.074142 100.0 248.134399 0.723 248.151047 0.254 274.053589 6.01 END IONS BEGIN IONS TITLE=CCMSLIB00010142123 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142123 SCANS=12399 44.460461 1.273 44.462978 2.16 135.079788 1.732 173.530151 0.836 248.07399 7.808 274.052948 1.583 382.147736 0.763 400.157806 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142124 PEPMASS=400.158 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=MCE-DRUG NAME=Pimodivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1 INCHIAUX=JGPXDNKSIXAZEQ-SBBZOCNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142124 SCANS=12400 79.054176 8.117 81.069725 0.437 107.085472 8.279 135.08046 11.974 162.047104 0.289 231.048111 0.507 248.014008 0.673 248.027985 0.582 248.074524 100.0 248.13472 0.581 274.054016 10.039 354.152649 0.447 382.148193 0.538 400.158356 5.264 END IONS BEGIN IONS TITLE=CCMSLIB00010142125 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142125 SCANS=12401 42.033939 0.279 44.049538 0.47 45.033562 0.206 46.995037 0.216 51.022984 0.347 53.038609 0.447 56.049488 0.083 61.010689 0.322 62.015129 0.079 63.02293 0.234 63.997818 0.785 65.038574 1.608 68.013138 0.216 68.032204 0.174 68.036049 0.289 68.997093 0.472 70.028748 0.421 70.065132 2.137 72.044327 0.117 75.022942 0.089 77.038544 1.389 78.033791 0.144 78.046364 0.09 79.02092 8.237 79.028763 0.191 79.054153 0.103 81.016731 1.0 86.060043 0.596 88.030731 0.333 88.075676 18.135 88.07811 0.237 88.080399 0.294 89.038544 1.357 90.033775 0.146 90.046379 0.379 91.041664 0.119 91.054214 6.46 92.049461 0.439 93.057312 0.116 94.028748 0.672 95.049103 5.527 96.044403 0.254 102.033775 0.118 102.046394 0.742 103.054192 7.857 104.049454 0.502 105.044685 0.928 110.060066 0.56 111.044029 0.669 112.075691 0.76 114.033813 1.113 114.054939 0.212 115.041626 5.078 115.054337 0.129 116.049492 2.668 117.057304 5.865 117.059441 0.085 118.052521 0.099 118.06514 15.726 118.067329 0.167 118.070015 0.108 119.049156 0.109 120.04438 0.169 120.080765 0.103 128.049454 0.905 129.044647 0.267 129.057297 0.491 130.039902 0.099 130.06514 14.47 130.067535 0.098 131.060364 0.085 131.072983 0.28 132.080841 0.3 133.052216 1.314 133.076111 0.992 134.060074 0.7 135.055359 0.089 135.091797 0.182 136.075745 2.681 137.070908 0.145 138.055038 1.09 139.039185 0.285 140.049545 0.688 141.044815 0.187 142.045975 0.097 142.052582 32.417999 142.059143 0.268 142.064835 0.085 143.06041 1.041 144.044449 0.156 144.055618 0.143 144.068237 0.97 145.076111 0.975 146.060089 0.335 146.083984 0.115 148.075714 19.002001 148.082657 0.139 149.70108 0.09 149.706894 0.16 149.71225 0.245 149.715439 0.52 149.718643 0.336 149.721619 0.184 149.723633 0.083 149.729721 0.108 155.060349 2.742 156.068222 4.1 157.049561 0.489 157.051743 0.407 157.064117 0.081 157.066437 0.134 157.068466 0.503 157.076065 54.410999 157.079544 0.138 157.083679 0.272 157.085953 0.102 158.060074 0.149 158.083969 2.245 159.05542 0.36 159.0793 0.088 159.091751 6.204 160.075851 0.146 160.087006 0.54 161.071045 6.377 161.107239 0.28 169.076233 0.238 171.091904 0.188 172.087067 0.255 172.099548 0.195 173.095016 0.09 173.107544 0.751 173.521347 0.113 173.524094 0.294 173.528168 0.222 173.53392 0.157 174.102921 0.393 175.086792 23.523001 175.095734 0.158 183.09201 0.084 184.087112 0.455 185.032867 0.243 185.061142 0.25 185.071075 41.254002 185.078751 0.168 185.08078 0.246 185.107498 0.084 185.110168 0.257 186.102707 4.628 187.086777 2.875 198.102783 0.518 200.118454 1.745 212.118622 0.185 228.113358 0.659 230.129135 4.928 244.144638 3.021 272.069733 0.544 272.116943 0.258 272.121918 0.528 272.125641 0.148 272.139557 100.0 272.152985 0.696 272.156677 0.597 272.161835 0.195 272.166656 0.177 272.17157 0.106 272.209534 0.624 272.22934 0.306 273.142792 0.103 331.021851 0.686 409.187927 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010142126 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142126 SCANS=12402 44.049519 0.215 46.995037 0.216 61.010689 0.322 63.997818 0.785 68.032204 0.174 68.036598 0.289 68.997093 0.472 70.028786 0.289 70.065155 1.062 79.02092 8.237 79.028763 0.191 81.016731 1.0 86.060089 0.466 88.075684 15.751 88.080399 0.294 91.054184 0.324 103.054359 0.217 111.044029 0.669 112.075722 0.758 116.049583 0.296 117.057274 0.302 118.065186 1.809 130.065247 2.388 133.076324 0.293 135.091904 0.177 136.075775 0.993 138.05513 0.718 139.039536 0.221 142.052689 4.776 144.06813 0.174 145.076218 0.432 148.07576 3.806 149.720245 0.312 156.068283 0.457 157.051743 0.407 157.076141 29.322001 158.084137 0.695 159.091797 5.457 161.071091 5.062 161.107086 0.28 173.107666 0.578 173.523026 0.28 173.528168 0.222 173.53392 0.157 174.103119 0.332 175.086868 18.069 185.032867 0.243 185.071136 36.292 185.110168 0.257 186.102737 3.194 187.086853 2.875 198.102768 0.294 200.118591 1.613 228.113373 0.474 230.129181 4.928 244.14473 1.919 272.069733 0.544 272.139618 100.0 272.209534 0.624 272.22934 0.306 331.021942 0.686 409.187927 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010142127 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142127 SCANS=12403 44.049519 0.592 46.995037 0.596 61.010689 0.886 63.997818 2.162 68.997093 1.3 70.028786 0.796 70.065155 2.926 79.02121 19.372 81.017036 2.497 86.060089 1.283 88.075684 43.401001 88.080399 0.809 91.054184 0.893 103.054359 0.599 111.044029 1.844 112.075722 2.087 116.049583 0.817 117.057274 0.831 118.065186 4.985 130.065247 6.58 133.076324 0.808 135.091904 0.487 136.075775 2.737 138.05513 1.979 139.039536 0.608 142.052689 13.16 144.06813 0.481 145.076218 1.19 148.07576 10.488 156.068283 1.26 157.051743 1.122 157.076141 80.793999 158.084137 1.916 159.091797 15.035 161.071091 13.947 161.107086 0.771 173.107666 1.592 173.523758 0.763 174.103119 0.916 175.086868 49.786999 185.032867 0.67 185.071136 100.0 185.110168 0.707 186.102737 8.8 187.086853 7.923 198.102768 0.81 200.118591 4.446 228.113373 1.305 230.129181 13.579 244.144775 5.287 272.139832 16.695 END IONS BEGIN IONS TITLE=CCMSLIB00010142128 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142128 SCANS=12404 68.032204 0.174 68.036674 0.289 79.020805 7.871 79.028763 0.185 81.016586 0.91 173.522293 0.28 173.527817 0.222 244.143997 0.227 272.069702 0.544 272.139648 100.0 272.209412 0.624 272.229462 0.306 331.022339 0.686 409.187866 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010142129 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142129 SCANS=12405 68.036461 0.197 79.020767 9.458 79.028763 0.219 81.016586 1.148 149.720245 0.358 173.528534 0.252 173.53392 0.18 185.070648 0.537 244.144913 0.567 272.069794 0.543 272.139587 100.0 272.209686 0.676 272.229187 0.287 331.021301 0.475 409.188446 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010142130 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142130 SCANS=12406 44.049519 0.592 46.995037 0.596 61.010689 0.886 63.997818 2.162 68.997093 1.3 70.028786 0.796 70.065155 2.926 79.02121 19.372 81.017036 2.497 86.060089 1.283 88.075684 43.401001 88.080399 0.809 91.054184 0.893 103.054359 0.599 111.044029 1.844 112.075653 2.087 116.049583 0.817 117.057274 0.831 118.065201 4.985 130.065231 6.58 133.076324 0.808 135.091904 0.487 136.075775 2.737 138.05513 1.979 139.039536 0.608 142.052689 13.16 144.06813 0.481 145.076218 1.19 148.075745 10.488 156.068283 1.26 157.051743 1.122 157.076141 80.793999 158.084091 1.916 159.091797 15.035 161.071091 13.947 161.107086 0.771 173.107666 1.592 173.523972 0.716 174.103119 0.916 175.086868 49.786999 185.032867 0.67 185.071136 100.0 185.110168 0.707 186.102753 8.8 187.086807 7.923 198.102768 0.81 200.118546 4.446 228.113373 1.305 230.129166 13.579 244.144791 5.287 272.139832 16.695 END IONS BEGIN IONS TITLE=CCMSLIB00010142131 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142131 SCANS=12407 68.032204 0.174 68.036674 0.289 79.020805 7.871 79.028763 0.185 81.016571 0.91 173.527817 0.222 244.143997 0.227 272.069702 0.544 272.139618 100.0 272.209412 0.624 272.229462 0.306 331.022339 0.686 409.187653 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010142132 PEPMASS=409.187 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=MCE-DRUG NAME=1173900-33-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1 INCHIAUX=IRTDIKMSKMREGO-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142132 SCANS=12408 68.036461 0.197 79.020752 9.458 79.028763 0.219 81.016548 1.148 173.528534 0.252 185.070648 0.537 244.144913 0.567 272.069794 0.543 272.139557 100.0 272.209686 0.676 272.229187 0.287 331.021301 0.475 409.188446 0.248 END IONS BEGIN IONS TITLE=CCMSLIB00010142133 PEPMASS=292.227 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=MCE-DRUG NAME=(+)-Penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1 INCHIAUX=KQXKVJAGOJTNJS-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142133 SCANS=12409 41.038601 1.925 44.049435 0.764 51.022984 2.512 53.038639 0.548 55.017864 0.336 56.049412 25.582001 56.054325 0.535 57.033501 0.389 57.069778 16.552 57.072987 0.379 58.065056 1.544 61.010567 0.837 62.018322 0.391 63.022961 0.23 65.038544 0.424 67.054123 2.086 69.069794 6.376 74.059952 29.332001 74.064629 0.612 74.067154 0.517 77.038574 4.772 79.054199 5.837 89.038597 0.243 90.947533 0.462 91.054192 3.348 93.069733 1.091 95.049133 7.853 103.05423 5.171 104.062126 0.252 105.044754 1.346 105.06987 17.531 107.049088 5.101 109.064697 1.203 115.054237 1.053 116.062019 0.359 117.069832 1.205 118.924629 0.478 119.04911 0.392 119.085526 2.985 121.064743 9.31 128.062103 0.669 129.069809 0.95 131.049164 0.343 131.085724 0.242 133.064819 19.308001 133.06723 0.24 133.074692 0.343 133.076843 0.363 133.948318 1.247 135.080566 1.755 139.923828 0.369 141.069931 0.379 142.077728 0.282 144.057053 0.792 145.064941 0.565 145.101334 0.216 147.080536 1.308 149.713821 0.447 149.716293 0.774 150.091537 2.392 151.075439 0.478 151.959 1.292 152.061996 0.204 155.060379 0.207 157.065002 0.214 157.101227 0.543 159.080597 2.737 160.088333 0.31 168.102112 16.750999 172.088425 0.324 172.914017 0.957 173.096649 0.367 173.520157 0.369 173.523788 0.427 175.112091 1.748 189.127655 1.972 190.924744 0.969 201.105743 0.376 201.127716 21.483999 213.915405 1.385 218.154419 0.422 236.108566 0.638 236.12175 0.623 236.143967 1.229 236.165039 100.0 236.178848 0.32 292.197174 0.379 292.228363 32.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010142134 PEPMASS=292.227 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=MCE-DRUG NAME=(+)-Penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1 INCHIAUX=KQXKVJAGOJTNJS-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142134 SCANS=12410 41.038548 1.925 44.049435 0.764 56.049374 25.582001 56.054325 0.535 57.033501 0.389 57.069778 16.552 57.072987 0.379 58.06501 1.544 61.010567 0.837 62.018322 0.391 67.054062 2.086 69.069702 6.376 74.059868 29.332001 74.064629 0.612 74.067154 0.517 79.054024 1.577 90.947533 0.462 91.054115 2.409 93.06971 1.091 95.048996 1.676 103.054176 0.498 105.069794 16.711 107.049034 5.101 109.064697 1.203 115.054085 0.392 117.069672 0.537 118.924629 0.478 119.04911 0.392 119.085457 2.057 121.064735 9.31 129.069595 0.602 133.064819 19.308001 133.074692 0.343 133.076843 0.363 133.948318 1.247 135.080582 1.755 139.923828 0.369 145.065033 0.431 147.080566 1.302 150.091614 2.392 151.075455 0.478 151.959 1.292 157.101059 0.456 159.080582 2.654 168.102158 16.750999 172.914017 0.957 173.096848 0.367 173.520157 0.369 175.112198 1.748 189.127701 1.972 190.924744 0.969 201.105743 0.376 201.127869 21.153 213.915405 1.385 218.154587 0.422 236.108566 0.638 236.12175 0.623 236.143967 1.229 236.165161 100.0 292.197174 0.379 292.228363 32.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010142135 PEPMASS=292.227 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=MCE-DRUG NAME=(+)-Penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1 INCHIAUX=KQXKVJAGOJTNJS-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142135 SCANS=12411 41.038548 7.523 44.049435 2.988 56.049374 100.0 56.052597 1.787 56.054325 2.089 57.033501 1.522 57.069778 64.699997 57.072987 1.48 58.064999 6.034 61.010567 3.274 62.018322 1.529 67.054062 8.154 69.069702 24.924999 74.059868 80.508003 74.064629 1.582 79.054024 6.165 90.947533 1.805 91.054115 9.417 93.06971 4.265 95.048996 6.551 103.054176 1.948 105.069794 65.321999 107.049011 19.941 109.064697 4.704 115.054085 1.533 117.069672 2.101 118.924629 1.87 119.04911 1.533 119.085457 8.042 121.06472 36.394001 129.069595 2.354 133.064819 47.658001 133.076843 1.417 135.080551 6.859 139.923828 1.442 145.065033 1.685 147.080597 5.088 157.101059 1.784 159.080673 10.376 168.102448 1.918 173.096848 1.434 173.520157 1.444 175.111801 2.276 201.127777 3.704 END IONS BEGIN IONS TITLE=CCMSLIB00010142136 PEPMASS=292.227 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=MCE-DRUG NAME=(+)-Penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1 INCHIAUX=KQXKVJAGOJTNJS-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142136 SCANS=12412 44.049435 0.783 56.049374 13.834 57.069778 14.429 58.065022 2.142 67.054077 0.6 69.06971 2.988 74.059868 46.905998 74.064629 0.979 74.067154 0.827 105.069817 2.016 107.049202 1.224 121.064911 1.197 133.064819 30.877001 133.074692 0.549 133.948364 1.995 135.080734 0.621 147.080475 0.664 150.091522 3.825 151.075455 0.764 151.958969 2.066 159.080292 1.206 168.102158 26.787001 172.914001 1.53 175.112289 2.796 189.127716 3.153 190.924881 1.55 201.105743 0.601 201.127869 33.826 213.915497 0.581 218.15477 0.675 236.165176 100.0 292.228424 4.898 END IONS BEGIN IONS TITLE=CCMSLIB00010142137 PEPMASS=292.227 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=MCE-DRUG NAME=(+)-Penbutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 INCHI=InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1 INCHIAUX=KQXKVJAGOJTNJS-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142137 SCANS=12413 56.04937 1.939 57.069786 2.818 69.069717 0.386 74.059883 9.249 133.064819 4.61 133.948196 0.521 150.091797 1.1 151.95903 0.97 168.102158 6.486 172.914032 0.57 175.11232 0.421 189.127686 0.696 190.924561 0.787 201.127869 7.443 213.91539 1.385 218.154404 0.404 236.108566 0.638 236.12175 0.623 236.143967 1.229 236.165161 100.0 292.197174 0.379 292.228363 32.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010142138 PEPMASS=407.149 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=MCE-DRUG NAME=Palomid 529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142138 SCANS=12414 41.038639 0.321 50.015137 0.967 51.022961 7.122 52.030777 4.992 53.038631 1.099 55.017876 0.542 55.054272 0.208 63.022915 0.487 65.038567 5.949 67.054245 0.183 76.030701 0.42 77.038567 10.417 78.046371 45.983002 78.048401 0.882 79.017845 0.319 81.033577 0.177 91.054207 15.607 93.069893 0.567 95.049126 11.861 103.054214 0.295 105.044754 1.652 106.041336 3.651 107.04911 0.597 121.059517 0.608 121.064774 100.0 121.068817 1.012 121.07254 0.489 149.708817 0.296 149.714066 0.385 149.716782 0.718 149.719498 0.433 152.062134 0.221 153.069977 0.473 157.064941 0.173 165.070099 1.002 170.0728 0.149 173.522079 0.43 173.526489 0.199 181.064926 0.364 193.065079 0.532 209.060135 0.178 210.068024 0.34 237.054703 0.161 254.057724 0.207 269.08136 1.785 299.092865 0.892 407.150757 0.942 END IONS BEGIN IONS TITLE=CCMSLIB00010142139 PEPMASS=407.149 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=MCE-DRUG NAME=Palomid 529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142139 SCANS=12415 51.022713 1.167 52.030659 0.905 77.038773 0.765 78.046165 4.364 91.054016 4.163 95.048958 4.213 121.064667 100.0 121.073303 1.249 149.708817 0.755 149.719498 1.105 165.070404 1.035 173.521957 1.099 269.081757 2.11 299.092865 2.279 407.150757 2.408 END IONS BEGIN IONS TITLE=CCMSLIB00010142140 PEPMASS=407.149 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=MCE-DRUG NAME=Palomid 529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142140 SCANS=12416 121.064667 100.0 121.073265 1.266 149.708817 0.772 149.719498 1.13 269.081696 2.135 299.092682 2.329 407.150757 2.461 END IONS BEGIN IONS TITLE=CCMSLIB00010142141 PEPMASS=407.149 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=MCE-DRUG NAME=Palomid 529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142141 SCANS=12417 51.022713 1.354 52.030659 1.05 77.038773 0.887 78.046165 5.06 91.054008 4.827 95.04892 4.886 121.064629 100.0 121.073517 1.444 165.070404 1.2 END IONS BEGIN IONS TITLE=CCMSLIB00010142142 PEPMASS=407.149 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=MCE-DRUG NAME=Palomid 529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142142 SCANS=12418 78.046188 0.928 91.054054 1.246 95.049072 1.305 121.064697 100.0 121.073135 1.249 173.521957 1.099 269.081818 2.11 299.09317 1.284 END IONS BEGIN IONS TITLE=CCMSLIB00010142143 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142143 SCANS=12419 44.049599 2.357 53.038681 1.217 55.017941 1.864 55.054317 23.013 56.049572 5.785 63.022961 0.823 65.038605 69.120003 65.040611 0.826 67.054352 0.815 69.06987 0.534 70.065201 3.214 74.015167 0.475 76.030785 0.531 78.04641 0.49 82.065269 0.948 84.080856 7.511 87.022949 0.885 89.038559 0.547 91.054245 0.594 93.026573 0.67 93.033546 55.748001 95.049149 0.536 96.080856 1.55 98.015205 0.824 98.096527 22.811001 102.046417 0.725 103.05426 1.354 110.096443 1.301 111.022942 0.586 115.054283 3.167 121.028534 100.0 121.064842 0.711 126.046555 0.816 128.062164 2.837 129.069962 1.503 130.065216 1.02 131.073166 0.402 134.060181 2.098 139.054306 2.374 140.06221 0.661 141.070053 2.531 145.064896 1.392 149.713699 0.391 149.716019 2.461 149.71846 0.48 149.72171 0.943 152.06221 2.692 152.070786 9.67 153.070023 5.971 154.065201 1.181 154.077789 1.351 155.060638 0.554 155.085678 5.587 156.057159 0.417 156.080994 0.572 157.064926 0.434 161.059296 0.613 162.0466 0.405 163.054352 4.101 164.062195 4.187 164.070526 1.749 165.070084 21.656 166.065521 0.697 166.078018 0.803 167.073135 1.094 167.085846 0.427 168.057236 1.841 168.081009 0.789 169.065048 1.144 173.060257 0.612 173.516922 1.153 173.519196 1.307 173.521576 1.505 173.52417 1.692 173.527374 1.194 173.531403 1.037 178.07811 0.733 179.085907 2.498 180.080978 0.645 181.065018 2.336 181.101791 0.651 182.072876 0.724 182.096771 1.383 183.068069 1.29 183.080811 10.103 184.076004 1.45 184.113129 0.701 185.059982 1.585 187.075623 3.151 189.070114 0.867 190.078079 0.499 190.086334 1.089 191.073166 0.534 191.085876 2.506 192.080933 0.805 192.102417 0.981 193.065109 5.684 193.088943 0.748 194.07309 0.456 195.08139 1.048 196.076035 0.727 197.060333 1.486 197.096161 0.732 198.127777 0.706 199.07547 1.284 206.096527 0.557 207.080902 2.796 208.112396 0.708 209.060333 1.586 209.096527 0.974 210.067947 1.094 210.091721 1.686 211.063385 0.988 211.07579 30.975 211.099457 0.812 212.071014 4.838 213.078766 0.757 213.09407 0.786 214.087936 0.874 216.0811 0.751 217.088806 0.431 218.11821 2.429 219.081055 2.467 220.076187 0.739 221.060318 0.434 221.084106 0.399 221.097244 0.972 223.074783 0.868 225.091553 5.068 226.086349 1.572 226.123001 2.057 227.1073 0.68 236.107224 0.754 237.091812 2.993 238.086624 1.094 238.123749 0.727 239.094299 0.797 239.107391 1.317 240.102356 1.376 242.118179 3.041 252.102417 1.397 253.110229 1.821 254.117889 28.292 256.133728 3.564 266.118408 2.097 267.126038 9.825 268.133728 4.856 280.133606 0.965 280.170319 1.421 285.161041 1.188 293.141724 0.444 308.1651 42.751999 326.174988 1.155 339.207489 4.156 459.22818 6.461 477.158508 0.908 477.238342 29.805 END IONS BEGIN IONS TITLE=CCMSLIB00010142144 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142144 SCANS=12420 44.049629 1.991 53.038715 1.217 55.054356 21.955 56.049595 5.785 65.038643 6.181 67.054352 0.815 70.065201 3.214 82.065269 0.948 84.080856 7.511 93.026573 0.67 93.033592 18.57 96.080856 1.55 98.096542 22.811001 110.096443 1.301 121.028595 100.0 130.065201 0.949 134.060181 2.098 141.070282 1.454 149.72171 0.943 152.070786 9.67 153.070587 0.62 155.086166 0.879 161.059296 0.613 164.070526 1.749 165.070206 5.26 169.065063 1.144 173.060257 0.612 173.516922 1.153 173.519196 1.307 173.521652 1.505 173.527924 1.194 173.531403 1.037 179.086029 2.498 181.064987 1.134 181.101791 0.651 183.080994 7.261 184.113129 0.701 185.059998 1.585 187.075714 3.151 190.086334 1.089 191.08606 2.506 192.102417 0.981 193.065186 5.684 195.08139 1.048 197.060425 1.486 197.096161 0.732 199.07547 1.284 207.080902 2.796 209.060364 1.586 209.096588 0.974 210.067978 0.651 211.075897 26.497 212.071106 3.447 213.09407 0.786 214.087936 0.874 218.11821 2.429 219.081039 2.467 221.097244 0.972 223.074783 0.868 225.091599 5.068 226.086182 1.572 226.123199 0.948 227.1073 0.68 236.107193 0.754 237.091919 2.993 238.123749 0.727 239.107422 1.317 240.102356 1.376 242.118179 3.041 252.102615 1.397 253.110687 1.27 254.118073 20.716999 256.133728 3.564 266.118622 2.097 267.126038 9.825 268.133728 4.856 280.13327 0.965 280.17041 1.421 285.161041 1.188 308.165344 41.484001 326.174988 1.155 339.207489 4.156 459.22818 6.461 477.158508 0.908 477.238342 29.805 END IONS BEGIN IONS TITLE=CCMSLIB00010142145 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142145 SCANS=12421 44.04961 1.991 53.038715 1.217 55.054356 21.955 56.049599 5.785 65.038651 6.181 67.054352 0.815 70.065193 3.214 82.065269 0.948 84.080879 6.149 93.026573 0.67 93.0336 18.57 98.096558 9.542 110.096481 1.301 121.028603 100.0 130.065201 0.949 134.060257 2.006 141.070282 1.454 152.07074 3.642 153.070587 0.62 155.086166 0.879 161.059296 0.613 164.070374 1.472 165.070221 5.26 169.065063 1.144 173.060257 0.612 173.516922 1.153 173.521317 1.399 179.086029 2.498 181.064987 1.134 181.101791 0.651 183.080978 7.261 184.113129 0.701 185.059998 1.585 187.075714 3.151 191.085983 2.506 193.065262 5.684 195.08139 1.048 197.060425 1.486 197.096161 0.732 199.07547 1.284 207.081024 2.796 209.060196 1.586 209.096588 0.974 210.067978 0.651 211.075882 17.643 212.071106 3.447 213.09407 0.786 214.087936 0.874 218.118195 0.903 219.080872 2.467 221.097244 0.972 223.074783 0.868 225.091476 3.79 226.086121 1.572 226.123199 0.948 227.1073 0.68 236.107193 0.754 237.091797 2.993 238.123749 0.727 239.107742 0.718 240.102295 1.376 242.118408 1.539 252.102615 1.397 253.111115 1.27 254.118088 20.716999 256.133575 2.173 266.118622 2.097 267.126038 9.47 268.133575 2.015 280.132721 0.965 280.17041 1.421 308.165466 14.654 END IONS BEGIN IONS TITLE=CCMSLIB00010142146 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142146 SCANS=12422 121.028191 3.02 149.72171 3.163 173.521957 5.049 173.527924 4.006 308.1651 7.491 459.228546 21.677999 477.158508 3.047 477.238342 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142147 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142147 SCANS=12423 44.049652 2.528 55.054352 10.006 56.049583 5.159 65.038597 1.799 70.065216 3.835 84.080833 9.84 93.033577 5.385 96.080856 2.03 98.096535 29.882999 110.096382 1.237 121.028587 100.0 134.06012 2.748 152.070801 12.668 164.070663 2.292 165.07016 1.659 173.519196 1.712 173.531403 1.359 183.081009 5.11 187.075699 2.465 190.086334 1.427 191.086258 1.159 192.102417 1.286 193.065079 5.626 207.080704 2.137 209.060562 1.712 211.075897 34.712002 218.11821 3.183 219.081284 2.232 225.09169 6.64 226.086304 1.207 237.092056 3.704 239.107239 1.725 240.102432 1.328 242.118073 3.984 253.110199 1.438 254.118073 15.47 256.13382 4.669 266.118591 2.412 267.126038 12.871 268.133789 6.361 280.13385 1.248 285.161041 1.557 308.165314 54.347 326.174988 1.513 339.207489 5.445 459.22757 4.771 END IONS BEGIN IONS TITLE=CCMSLIB00010142148 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142148 SCANS=12424 44.04961 1.991 53.038715 1.217 55.054359 21.955 56.049599 5.785 65.038651 6.181 67.054352 0.815 70.065193 3.214 82.065269 0.948 84.080879 6.149 93.026573 0.67 93.033607 18.57 98.096558 9.542 110.096481 1.301 121.02861 100.0 130.065201 0.949 134.060257 2.006 141.070282 1.454 152.07074 3.642 153.070587 0.62 155.086166 0.879 161.059296 0.613 164.070374 1.472 165.070221 5.26 169.065063 1.144 173.060257 0.612 173.521317 1.399 179.086029 2.498 181.064987 1.134 181.101791 0.651 183.080978 7.261 184.113129 0.701 185.059998 1.585 187.075714 3.151 191.085983 2.506 193.065262 5.684 195.08139 1.048 197.060425 1.486 197.096161 0.732 199.07547 1.284 207.081024 2.796 209.060196 1.586 209.096588 0.974 210.067978 0.651 211.075897 17.643 212.071106 3.447 213.09407 0.786 214.087936 0.874 218.118195 0.903 219.080872 2.467 221.097244 0.972 223.074783 0.868 225.091476 3.79 226.086121 1.572 226.123199 0.948 227.1073 0.68 236.107193 0.754 237.091797 2.993 238.123749 0.727 239.107742 0.718 240.102295 1.376 242.118408 1.539 252.102615 1.397 253.111115 1.27 254.118073 20.716999 256.133575 2.173 266.118622 2.097 267.126038 9.47 268.133575 2.015 280.132721 0.965 280.17041 1.421 308.165405 14.654 END IONS BEGIN IONS TITLE=CCMSLIB00010142149 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142149 SCANS=12425 121.028191 3.02 149.72171 3.163 173.521957 5.049 308.1651 7.491 459.228546 21.677999 477.158508 3.047 477.238251 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142150 PEPMASS=477.238 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=MCE-DRUG NAME=Nalfurafine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1 INCHI=InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 INCHIAUX=XGZZHZMWIXFATA-UEZBDDGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142150 SCANS=12426 44.049652 2.528 55.054352 10.006 56.049583 5.159 65.038597 1.799 70.065216 3.835 84.080833 9.84 93.033577 5.385 96.080856 2.03 98.096535 29.882999 110.096382 1.237 121.028595 100.0 134.06012 2.748 152.070801 12.668 164.070663 2.292 165.07016 1.659 173.531403 1.359 183.081009 5.11 187.075699 2.465 190.086334 1.427 191.086258 1.159 192.102417 1.286 193.065079 5.626 207.080704 2.137 209.060562 1.712 211.075897 34.712002 218.11821 3.183 219.081284 2.232 225.09169 6.64 226.086304 1.207 237.092056 3.704 239.107239 1.725 240.102432 1.328 242.118073 3.984 253.110199 1.438 254.118073 15.47 256.13382 4.669 266.118591 2.412 267.126038 12.871 268.133789 6.361 280.13385 1.248 285.161041 1.557 308.165283 54.347 326.174988 1.513 339.207489 5.445 459.22757 4.771 END IONS BEGIN IONS TITLE=CCMSLIB00010142151 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142151 SCANS=12427 41.03867 3.241 41.521698 0.212 42.033916 1.253 43.04174 0.816 43.054302 1.273 44.013203 0.761 44.049564 0.43 44.262123 0.149 44.979416 0.335 50.015179 0.278 51.022991 4.595 52.018261 0.25 53.038643 0.949 54.033878 0.63 55.01791 3.635 55.054279 3.489 58.06514 0.468 60.044415 0.145 63.022968 0.219 65.038597 3.202 67.05423 12.763 68.049477 0.464 68.979347 0.691 69.069885 1.141 70.065132 0.472 72.044403 2.776 73.028427 1.522 74.005898 0.976 75.022926 0.878 76.01812 0.254 77.038582 3.477 78.04641 0.471 79.054245 3.992 80.0131 3.571 80.049477 1.206 80.062035 0.471 81.069878 3.072 82.028786 0.166 89.038605 0.187 90.033829 1.979 91.041618 0.356 91.054253 7.255 92.0495 2.148 93.057358 0.364 93.069901 17.841999 93.072586 0.283 94.065186 0.342 94.077736 0.192 95.049164 4.793 95.085556 0.645 96.044426 7.789 96.080772 0.252 97.052277 0.675 98.023682 2.503 100.039276 0.392 102.033859 0.376 103.041664 0.423 103.054245 2.993 104.049484 1.977 104.062119 0.186 105.044754 0.656 105.057327 0.635 106.06514 0.444 106.99501 0.768 107.085564 1.304 108.0028 0.309 109.010681 5.716 109.101189 27.868999 109.108116 0.454 110.060081 0.332 115.054321 0.154 116.049431 0.321 117.057335 0.578 118.052528 0.241 118.065163 0.973 119.073006 0.19 119.085365 2.854 120.044434 0.586 120.075699 0.239 120.080826 41.955002 120.082947 0.604 120.085808 0.297 121.010727 0.243 121.064812 0.558 122.005836 0.259 123.026306 0.797 130.039993 0.613 134.005936 6.785 135.013779 2.29 135.079941 0.86 136.021622 4.956 138.091431 0.565 144.068222 0.5 145.076004 0.238 148.0215 0.179 148.075775 2.47 149.017014 0.227 149.029495 0.269 149.059845 0.31 149.700638 0.202 149.704132 0.277 149.707932 0.438 149.711975 0.479 149.714981 0.806 149.71788 0.499 149.723221 0.515 149.726974 0.338 149.730637 0.214 149.73439 0.158 149.741333 0.149 150.024719 1.027 150.037277 2.35 150.091248 0.579 151.032455 0.814 152.016525 2.29 152.143372 0.835 160.021637 0.821 162.042389 0.137 164.057739 0.141 166.053284 0.462 166.078033 0.758 166.086426 100.0 166.094666 0.53 166.097153 0.299 166.11911 0.585 173.517761 0.413 173.521118 0.468 173.523483 0.58 173.52681 0.153 175.0327 0.318 177.039246 0.284 177.048325 48.902 177.057449 0.355 178.086563 1.578 181.044998 0.457 182.048416 0.347 183.060684 0.457 184.064026 0.227 191.063812 0.303 192.102051 0.904 196.097092 1.276 203.064056 1.679 205.079712 2.828 210.070862 0.358 211.075089 0.422 217.067078 0.696 218.075089 0.494 220.090652 9.465 228.081665 0.326 229.085526 0.437 238.066696 1.574 239.070038 2.118 240.072708 0.342 274.180695 0.684 317.222443 1.151 493.263184 13.859 END IONS BEGIN IONS TITLE=CCMSLIB00010142152 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142152 SCANS=12428 44.049568 0.53 55.054276 0.628 58.06514 0.647 67.054199 14.268 70.065147 0.654 79.05423 1.632 81.069847 2.442 91.054283 0.554 93.069855 2.424 95.085526 0.562 98.023521 0.475 107.085556 1.805 109.101158 38.583 109.108116 0.629 119.085243 3.951 120.080818 16.17 121.064789 0.62 135.079941 1.19 136.021667 0.818 138.09137 0.615 148.07576 3.419 150.091248 0.802 151.03241 1.127 152.143372 1.156 166.053284 0.64 166.086441 100.0 166.11911 0.81 173.517761 0.571 173.520142 0.648 173.524506 0.804 177.048386 38.146999 178.086563 2.184 191.063812 0.42 192.102051 1.252 196.097092 1.767 203.064056 2.324 205.079712 3.916 210.070862 0.495 211.075089 0.585 217.067078 0.963 218.075089 0.684 220.090775 8.796 228.081665 0.451 229.085526 0.605 238.066696 2.179 239.070038 2.932 240.072708 0.474 274.180695 0.946 317.222443 1.593 493.263184 19.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010142153 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142153 SCANS=12429 44.049568 0.53 55.054276 0.628 58.06514 0.647 67.054199 14.268 70.065147 0.654 79.05423 1.632 81.069847 2.442 91.054283 0.554 93.069855 2.424 95.085526 0.562 98.023521 0.475 107.085556 1.805 109.101158 38.583 109.108116 0.629 119.08564 1.848 120.080818 16.17 121.064789 0.62 135.079758 0.474 136.021667 0.818 138.09137 0.615 148.07576 3.419 150.091248 0.802 151.03241 1.127 152.143372 1.156 166.053284 0.64 166.086441 100.0 166.11911 0.81 173.517761 0.571 173.519852 0.626 173.524948 0.804 177.048386 38.146999 178.086563 2.184 191.063812 0.42 192.102051 1.252 196.097092 1.767 203.064056 2.324 205.079712 3.916 210.070862 0.495 211.075089 0.585 217.067078 0.963 218.075089 0.684 220.090775 8.796 228.081665 0.451 229.085526 0.605 238.067261 1.371 239.070755 1.842 240.07312 0.438 274.180695 0.946 317.222443 1.593 493.262543 1.028 END IONS BEGIN IONS TITLE=CCMSLIB00010142154 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142154 SCANS=12430 119.08506 20.591999 135.080017 6.202 173.520416 3.375 173.524017 3.706 238.066345 11.356 239.06958 15.283 240.072327 2.471 493.263214 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142155 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142155 SCANS=12431 44.049564 0.459 55.054317 0.628 58.065147 0.483 67.054207 14.268 70.065117 0.543 79.054237 1.632 81.06987 2.442 91.054283 0.554 93.069916 2.424 95.085526 0.562 107.085648 1.805 109.101204 38.583 119.085678 1.848 120.080887 16.17 121.064751 0.62 136.021729 0.818 138.091309 0.615 148.075851 3.419 150.091385 0.626 151.032562 0.976 152.143341 1.156 166.053284 0.64 166.086517 100.0 166.119095 0.732 177.048477 38.146999 178.086594 2.184 192.102173 1.205 196.097198 1.767 203.064301 2.272 205.079987 3.517 211.075241 0.585 217.067078 0.963 218.075287 0.684 220.090897 8.747 228.081665 0.451 229.085648 0.605 238.067719 1.371 239.071136 1.838 274.181061 0.946 317.223114 1.364 493.262787 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00010142156 PEPMASS=493.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lurasidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 INCHIAUX=PQXKDMSYBGKCJA-CVTJIBDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142156 SCANS=12432 119.08506 20.591999 135.080017 6.202 173.524017 3.706 238.066345 11.356 239.06958 15.283 240.072327 2.471 493.263092 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142157 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142157 SCANS=12433 40.018272 7.472 41.026146 0.03 42.03392 6.111 43.017811 0.213 43.029163 1.025 44.013184 0.533 45.033436 0.169 52.01823 13.396 52.020554 0.038 55.017773 0.341 57.03339 0.543 61.028255 0.109 66.021294 0.029 67.029076 9.404 67.031143 0.066 68.013092 7.501 68.015213 0.051 69.008362 0.326 69.033302 0.194 69.044724 11.423 69.046936 0.081 70.028831 0.034 71.012619 0.153 71.024002 0.774 73.028282 0.118 85.028275 0.142 85.039673 0.05 94.040024 6.213 94.042801 0.098 95.020348 0.075 95.023994 39.209999 95.02681 0.549 95.029961 0.078 95.032753 0.023 95.037903 0.052 112.016281 0.024 112.031837 0.268 112.034218 0.023 112.036621 0.09 112.040871 0.076 112.045944 0.557 112.050499 100.0 112.0541 0.878 112.057701 1.054 112.060127 0.05 112.064659 0.575 112.068527 0.519 112.07399 0.221 112.078697 0.122 113.034637 0.05 133.049576 0.058 244.093582 0.89 244.264923 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010142158 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142158 SCANS=12434 40.018288 0.164 42.033806 0.556 43.017811 0.362 45.033436 0.287 52.018124 0.555 55.017773 0.579 57.03339 0.922 61.028255 0.185 67.028915 0.625 68.012947 0.515 69.033302 0.329 69.044571 4.04 71.012619 0.26 71.023819 0.146 73.028282 0.201 85.028275 0.24 94.039871 1.483 95.02388 10.938 95.030228 0.13 95.037903 0.089 112.03196 0.455 112.050385 100.0 112.058113 1.789 112.064522 0.976 112.068527 0.881 112.074059 0.375 112.079041 0.206 133.049576 0.098 244.093582 1.511 244.264923 0.11 END IONS BEGIN IONS TITLE=CCMSLIB00010142159 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142159 SCANS=12435 40.018288 0.212 42.033806 0.719 43.017811 0.469 45.033436 0.372 52.018124 0.719 55.017773 0.749 57.033394 1.194 61.028255 0.239 67.028915 0.809 68.012947 0.667 69.033302 0.426 69.044571 5.231 71.012619 0.336 71.023819 0.189 73.028282 0.26 85.028267 0.311 94.039871 1.921 95.02388 14.162 95.030228 0.169 95.037903 0.115 112.031952 0.469 112.050415 100.0 112.058105 1.715 112.064644 1.069 112.068405 0.8 112.074165 0.326 112.079025 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010142160 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142160 SCANS=12436 112.031975 0.455 112.050385 100.0 112.058067 1.796 112.064514 0.832 112.068588 0.884 112.074104 0.377 112.078941 0.207 133.049622 0.086 244.093567 1.517 244.26564 0.111 END IONS BEGIN IONS TITLE=CCMSLIB00010142161 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142161 SCANS=12437 57.033348 0.114 85.028282 0.082 95.02401 0.183 112.03196 0.455 112.050362 100.0 112.058159 1.744 112.064423 0.976 112.068542 0.881 112.073944 0.369 112.079163 0.205 133.04953 0.098 244.093735 0.195 244.26413 0.101 END IONS BEGIN IONS TITLE=CCMSLIB00010142162 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142162 SCANS=12438 41.03867 0.403 42.03389 3.119 43.017876 2.468 43.041752 0.863 44.0495 2.518 50.01519 0.142 51.022984 3.075 52.030792 0.17 53.038639 1.352 55.017891 0.264 55.041718 0.278 55.054264 5.116 56.049477 1.617 57.057384 0.359 58.028801 2.479 58.065098 9.491 60.044418 0.188 63.022938 0.679 65.038589 7.295 66.046501 0.179 67.041656 0.304 67.054214 1.243 68.049477 1.377 70.064957 1.771 72.044258 0.418 72.080513 1.263 73.052193 3.887 77.038559 3.844 78.046463 0.151 79.054161 7.146 80.049484 1.267 81.057297 2.126 81.069809 5.349 82.064949 4.357 83.049088 5.008 84.080521 1.593 86.096092 2.12 91.054199 15.901 92.049477 0.152 93.057388 0.143 93.069817 1.103 94.065086 2.27 95.049149 4.193 96.08065 1.483 97.088379 2.719 98.059708 0.463 98.096298 0.275 100.111633 0.375 102.04644 0.337 103.054199 8.151 103.056374 0.138 105.044754 0.665 106.065155 1.463 107.072937 1.679 109.064728 1.866 113.107063 0.404 115.086143 0.322 120.080795 0.775 121.064659 3.769 122.096397 16.833 122.098503 0.258 140.100494 0.5 140.106964 100.0 140.109558 0.99 140.112396 0.813 140.11528 0.256 140.117813 0.784 140.12645 0.703 140.131821 0.5 141.11441 0.312 149.716003 0.342 156.102112 0.374 158.117584 2.138 173.518661 0.267 173.522064 0.302 173.526657 0.348 185.164856 0.812 197.165985 0.256 231.156265 0.292 276.160004 0.363 288.160675 0.28 306.087677 0.318 306.170471 49.189999 END IONS BEGIN IONS TITLE=CCMSLIB00010142163 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142163 SCANS=12439 42.033764 2.257 43.017776 2.891 44.049416 4.662 55.054108 2.071 56.049339 2.783 58.064968 10.718 67.054077 0.708 68.049393 0.629 70.064911 3.28 72.044167 0.775 72.080513 2.338 73.05201 2.202 79.054016 9.899 81.057175 1.073 81.069679 6.987 82.064873 8.067 83.048904 3.735 84.080521 2.949 86.096092 3.925 91.054024 18.243999 93.069733 2.043 94.064919 4.204 95.049103 0.655 96.080528 2.746 97.088379 5.035 98.059708 0.858 98.0961 0.51 100.111633 0.694 103.054062 10.422 107.072815 1.888 109.064613 3.456 113.107063 0.747 115.086143 0.596 121.064613 6.98 122.096237 17.115999 140.106812 100.0 140.117813 1.452 140.12645 1.302 140.131821 0.926 141.11441 0.578 156.102112 0.692 158.117584 3.96 173.518661 0.495 173.522064 0.559 173.526657 0.644 185.164856 1.505 197.165985 0.474 231.156265 0.54 276.160004 0.672 288.160675 0.519 306.087677 0.588 306.170471 91.085999 END IONS BEGIN IONS TITLE=CCMSLIB00010142164 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142164 SCANS=12440 42.033798 4.418 43.017815 5.66 44.04945 9.127 55.054131 4.055 56.0494 5.448 58.06501 20.983999 67.054077 1.386 68.049393 1.23 70.064934 6.422 72.044258 1.267 72.080544 3.511 73.052071 4.311 79.054062 19.381001 81.057144 2.101 81.069717 13.679 82.064957 14.672 83.04895 7.312 84.080605 5.774 86.096184 3.66 91.054085 35.719002 93.069809 4.0 94.06498 8.231 95.049103 1.283 96.080597 5.376 97.08847 9.857 98.059708 1.68 103.054123 20.405001 107.072876 3.695 109.064728 6.478 115.086098 0.911 121.064774 8.86 122.096382 27.860001 140.106995 100.0 140.117004 1.177 156.102112 1.355 158.117752 7.752 173.526657 1.261 END IONS BEGIN IONS TITLE=CCMSLIB00010142165 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142165 SCANS=12441 72.080536 1.218 82.064568 0.986 84.080467 0.528 86.096039 4.309 100.111633 0.762 121.064819 0.76 122.095993 2.823 140.106674 19.288 173.518661 0.543 185.164856 1.652 197.165985 0.521 231.156265 0.593 288.160675 0.57 306.087677 0.646 306.170441 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142166 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142166 SCANS=12442 42.033669 0.803 43.017712 1.66 44.049343 2.311 55.054043 0.726 56.049213 1.271 58.06488 5.572 70.064873 2.687 72.04409 0.775 72.080475 2.338 73.05188 0.877 79.053925 4.864 81.057228 0.505 81.069611 2.988 82.064827 8.067 83.04879 1.495 84.080452 2.894 86.0961 3.774 91.053902 9.458 93.069595 1.138 94.064789 2.0 96.080444 2.109 97.088257 3.859 98.0961 0.51 103.053917 4.162 107.072693 0.904 109.064507 3.456 113.107063 0.747 115.086174 0.596 121.064491 6.98 122.096153 17.115999 140.10675 100.0 140.118149 1.452 140.12645 1.302 140.131821 0.926 141.11441 0.578 158.117325 2.688 173.522064 0.559 276.160004 0.672 306.170685 7.227 END IONS BEGIN IONS TITLE=CCMSLIB00010142167 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142167 SCANS=12443 42.033798 4.418 43.017826 5.66 44.049446 9.127 55.054138 4.055 56.049393 5.448 58.065014 20.983999 67.054077 1.386 68.049393 1.23 70.064941 6.422 72.044258 1.267 72.080505 3.511 73.052055 4.311 79.05407 19.381001 81.057144 2.101 81.069725 13.679 82.064964 14.672 83.048958 7.312 84.080612 5.774 86.096146 3.66 91.054092 35.719002 93.069786 4.0 94.06498 8.231 95.049103 1.283 96.080643 5.376 97.088478 9.857 98.059708 1.68 103.054131 20.405001 107.072876 3.695 109.064758 6.478 115.086098 0.911 121.064781 8.86 122.096397 27.860001 140.10701 100.0 140.117004 1.177 156.102112 1.355 158.117752 7.752 173.526321 1.261 END IONS BEGIN IONS TITLE=CCMSLIB00010142168 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142168 SCANS=12444 72.08049 1.218 82.064568 0.986 84.080467 0.528 86.096046 4.309 100.111633 0.762 121.064819 0.76 122.095993 2.823 140.106689 19.288 173.518661 0.543 185.164795 1.652 197.165985 0.521 231.156265 0.593 288.160675 0.57 306.087677 0.646 306.170471 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142169 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=MCE-DRUG NAME=racanisodamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 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 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142169 SCANS=12445 42.033669 0.803 43.017712 1.66 44.049332 2.311 55.054043 0.726 56.049213 1.271 58.064865 5.572 70.064842 2.687 72.04409 0.775 72.080414 2.338 73.05188 0.877 79.053879 4.864 81.057228 0.505 81.069603 2.988 82.064789 8.067 83.048752 1.495 84.080414 2.894 86.096062 3.774 91.053879 9.458 93.069595 1.138 94.064789 2.0 96.080444 2.109 97.088203 3.859 98.0961 0.51 103.053894 4.162 107.072693 0.904 109.064468 3.456 113.107063 0.747 115.086174 0.596 121.064491 6.98 122.096115 17.115999 140.106705 100.0 140.118149 1.452 140.12645 1.302 140.131821 0.926 141.11441 0.578 158.117325 2.688 276.160004 0.672 306.170532 7.227 END IONS BEGIN IONS TITLE=CCMSLIB00010142170 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142170 SCANS=12446 42.033943 3.359 44.049557 2.484 51.022995 0.773 55.054283 22.275 56.049515 16.962 65.03862 1.767 67.041695 0.695 67.054199 1.89 68.049438 3.226 77.038605 1.76 78.033867 2.361 78.046379 0.868 79.054214 0.691 80.049522 0.866 81.044807 0.501 82.065102 2.646 83.072952 2.67 84.080795 48.033001 91.05426 5.459 92.036964 0.634 93.044792 1.205 94.052528 0.871 94.065163 2.564 95.049194 1.443 96.044487 0.685 103.054237 0.959 104.049507 8.476 104.062088 0.963 105.033569 2.454 105.044785 16.23 106.052551 0.9 107.060371 0.972 107.085434 1.205 110.047546 0.935 112.075218 0.985 117.069901 0.61 119.085472 13.599 120.055695 1.827 121.063454 0.582 121.076096 0.566 122.060112 0.654 122.071342 1.79 123.055351 3.588 131.060455 0.947 132.044586 0.914 132.055725 15.121 133.039719 1.822 135.055374 0.798 135.080338 1.749 148.063217 0.682 148.074402 1.733 149.058517 1.379 149.071091 3.224 149.082291 1.027 149.712051 2.051 149.715637 2.46 149.717712 1.668 150.055145 0.679 150.066315 3.042 159.066711 3.059 160.050705 3.105 173.521774 1.372 173.524185 1.803 173.526474 1.19 173.530411 1.329 173.533615 0.99 176.06955 10.545 177.068222 0.705 177.077393 100.0 177.086411 0.7 186.0392 1.022 208.568146 6.607 243.589127 6.248 259.143188 27.896999 260.134949 0.567 260.15097 91.597 367.05481 1.379 450.126801 6.202 END IONS BEGIN IONS TITLE=CCMSLIB00010142171 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142171 SCANS=12447 44.049557 1.968 55.05405 10.177 56.049328 16.326 67.053932 2.137 68.049248 5.018 82.06488 4.311 83.072746 3.722 84.080528 44.331001 107.085434 2.251 112.075218 1.839 119.085251 13.078 132.055527 1.936 135.080338 3.266 149.712051 3.831 160.050278 2.152 173.530411 2.482 173.533615 1.849 176.069458 9.111 177.077408 100.0 208.568161 12.339 243.589127 11.668 259.143311 41.054001 260.151062 67.288002 367.05481 2.574 450.126801 11.582 END IONS BEGIN IONS TITLE=CCMSLIB00010142172 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142172 SCANS=12448 44.049557 1.968 55.054047 10.177 56.049339 16.326 67.053932 2.137 68.049248 5.018 82.06488 4.311 83.072853 3.722 84.080582 44.331001 107.085434 2.251 119.08532 6.766 132.055527 1.936 160.050278 2.152 173.529938 2.482 176.069672 9.111 177.077438 100.0 260.151398 15.093 END IONS BEGIN IONS TITLE=CCMSLIB00010142173 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142173 SCANS=12449 55.054062 2.764 56.049263 4.334 83.072571 3.192 84.080475 42.567001 112.075218 2.733 119.085274 18.252001 135.080368 3.303 173.533615 2.748 176.068924 5.384 177.077194 20.153999 208.568069 18.337 243.589386 8.38 259.143311 61.011002 260.151031 100.0 367.05481 3.826 450.124969 4.618 END IONS BEGIN IONS TITLE=CCMSLIB00010142174 PEPMASS=450.126 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=MCE-DRUG NAME=Crizotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 INCHIAUX=KTEIFNKAUNYNJU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142174 SCANS=12450 84.080444 25.940001 119.08519 46.074001 135.080322 11.505 149.712051 13.496 173.530914 8.356 208.568726 7.117 243.588989 41.105999 259.14328 86.242996 260.15097 100.0 450.127289 40.800999 END IONS BEGIN IONS TITLE=CCMSLIB00010142175 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142175 SCANS=12451 41.038685 0.781 42.033928 1.891 43.017933 0.177 52.018246 0.244 53.013496 0.189 54.033897 0.187 55.017899 33.330002 55.019924 0.184 55.054298 2.711 56.049538 5.711 57.069977 0.145 65.038628 0.255 67.029099 0.166 67.041687 0.403 67.054268 0.962 68.036865 0.178 68.0495 0.961 69.057335 0.218 79.029037 0.352 80.049545 0.347 82.065178 1.329 84.044373 1.612 84.080742 42.865002 84.083076 0.512 84.086418 0.742 84.089241 0.545 84.092545 0.326 95.024002 0.367 96.044456 0.344 102.033882 0.159 106.040001 3.102 107.047813 0.854 119.060318 0.192 121.050926 0.414 122.034935 4.513 129.044724 0.466 129.069885 0.508 132.019318 0.515 138.085007 0.484 138.091324 100.0 138.09404 1.475 138.096451 0.933 138.099503 0.277 138.1026 0.655 141.069977 0.469 147.055344 0.432 149.045883 9.993 149.048676 0.126 149.702698 0.132 149.707352 0.128 149.710892 0.209 149.714905 0.884 149.717377 0.518 149.722961 0.242 150.029816 0.318 150.053635 0.246 155.060349 0.203 170.071442 0.824 173.520477 0.432 173.523727 0.516 173.527802 0.462 180.055771 4.631 181.063507 0.375 182.071442 0.255 183.079315 0.292 184.075851 0.249 184.087158 0.426 185.083237 0.242 196.07431 0.171 197.059845 0.521 197.082382 3.119 198.090164 0.399 209.05867 1.234 210.066544 0.485 211.061966 0.375 213.07724 0.135 225.077484 19.333 226.085297 4.016 319.119324 12.081 456.203217 8.847 END IONS BEGIN IONS TITLE=CCMSLIB00010142176 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142176 SCANS=12452 55.017872 9.47 55.054295 1.186 56.049515 3.498 67.054298 0.752 82.065216 1.421 84.044304 2.435 84.080681 83.328003 84.086418 1.508 84.089241 1.107 84.092545 0.663 122.035202 0.815 138.091187 100.0 138.1026 1.331 149.045959 10.415 149.714325 1.531 173.520477 0.878 173.524551 0.658 173.527802 0.939 225.077698 9.565 226.085449 4.738 319.119446 24.556 456.203217 17.981001 END IONS BEGIN IONS TITLE=CCMSLIB00010142177 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142177 SCANS=12453 55.017933 11.364 55.054295 1.424 56.049583 4.198 67.054298 0.903 82.065216 1.705 84.044487 2.923 84.080826 100.0 84.092545 0.796 122.035202 0.978 138.091507 54.543999 149.04599 12.498 173.528305 1.126 225.077682 11.479 226.085495 5.685 319.119415 15.65 END IONS BEGIN IONS TITLE=CCMSLIB00010142178 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142178 SCANS=12454 84.080406 3.214 138.090973 83.219002 149.714325 8.516 173.524551 3.662 319.119232 12.416 456.203217 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142179 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142179 SCANS=12455 55.017654 2.797 56.049286 1.074 84.044014 1.555 84.080444 49.806 84.086418 1.508 84.089241 1.107 138.09108 100.0 138.1026 1.331 149.0457 1.64 173.520477 0.878 173.527298 0.91 225.078003 0.629 226.085236 1.101 319.119446 24.556 END IONS BEGIN IONS TITLE=CCMSLIB00010142180 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142180 SCANS=12456 55.017944 11.364 55.054295 1.424 56.049583 4.198 67.054298 0.903 82.065216 1.705 84.044487 2.923 84.080841 100.0 84.092545 0.796 122.035202 0.978 138.091522 54.543999 149.046021 12.498 173.528259 1.126 225.077682 11.479 226.085495 5.685 319.119415 15.65 END IONS BEGIN IONS TITLE=CCMSLIB00010142181 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142181 SCANS=12457 84.080406 3.214 138.090942 83.219002 149.714325 8.516 319.119232 12.416 456.203003 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142182 PEPMASS=456.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tolebrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 INCHI=InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1 INCHIAUX=KOEUOFPEZFUWRF-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142182 SCANS=12458 55.017654 2.797 56.049286 1.074 84.044014 1.555 84.080429 49.806 84.086418 1.508 84.089241 1.107 138.091064 100.0 138.1026 1.331 149.0457 1.64 173.520477 0.878 225.078003 0.629 226.085236 1.101 319.119446 24.556 END IONS BEGIN IONS TITLE=CCMSLIB00010142183 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142183 SCANS=12459 42.033924 16.715 44.049583 6.271 53.038631 6.512 58.065193 25.363001 67.041656 11.542 68.049507 5.841 69.033485 7.029 80.049446 7.089 82.065071 49.284 84.080681 28.799 93.057404 2.571 94.065117 50.057999 105.044762 11.947 108.044411 6.832 111.047867 4.863 112.075684 100.0 116.049538 4.254 133.039688 5.083 133.100922 6.667 135.055374 7.919 143.06041 3.498 149.058472 6.803 149.715485 20.929001 149.718094 7.688 149.721329 6.835 150.066254 3.411 156.00119 5.396 156.996628 4.251 160.050644 14.29 170.071564 3.53 173.521851 6.117 173.524109 11.751 173.533615 5.454 176.069351 2.836 198.066559 6.146 213.077209 5.485 224.062347 4.341 225.07016 3.538 233.028061 3.557 243.080612 3.822 269.083832 17.047001 298.054626 5.344 305.06076 60.235001 307.099365 5.703 328.052551 5.637 331.039246 3.414 343.076202 42.68 371.071381 45.942001 486.172119 38.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010142184 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142184 SCANS=12460 69.033485 6.76 82.064934 37.417999 84.080597 30.511 94.064957 20.792999 112.075592 100.0 133.100922 7.063 149.721329 7.241 173.52272 11.346 173.533615 5.778 213.077209 5.811 298.054779 5.662 305.06131 58.911999 343.07724 29.638 371.072235 44.458 486.172119 41.265999 END IONS BEGIN IONS TITLE=CCMSLIB00010142185 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142185 SCANS=12461 69.033485 11.474 82.064911 63.514 84.080559 51.791 94.064972 35.294998 112.075539 88.539001 173.533722 9.807 213.077209 9.863 298.054779 9.611 305.061279 100.0 343.077271 50.308998 371.072906 16.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010142186 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142186 SCANS=12462 112.075706 34.77 133.100922 17.115999 149.721329 17.548 173.52272 27.496 486.172119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142187 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142187 SCANS=12463 82.064972 21.097 84.080658 19.290001 94.064926 14.483 112.0756 100.0 173.533493 5.775 305.06131 58.716 343.077209 23.355 371.072083 44.458 END IONS BEGIN IONS TITLE=CCMSLIB00010142188 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142188 SCANS=12464 41.038528 0.901 42.033783 1.91 43.041721 0.123 45.987225 0.127 46.994888 0.835 55.05415 3.972 55.934383 0.178 56.049393 33.235001 56.052422 0.429 57.069725 0.665 61.010494 0.274 62.018314 1.182 62.989853 0.227 64.927132 1.68 65.038399 0.602 67.054039 5.002 68.049362 0.279 69.057106 1.058 70.957817 0.212 72.936859 0.326 74.023323 0.322 79.02095 1.359 82.064934 0.597 84.044357 0.146 84.080597 100.0 84.082962 1.314 84.08609 1.733 84.089516 1.033 84.092133 0.785 84.095879 0.292 85.064659 0.406 101.106873 0.276 102.091118 0.537 105.953644 0.551 112.075516 0.333 114.985863 0.826 116.479439 0.171 116.909119 0.187 123.964203 0.674 123.991211 0.642 125.490456 0.242 129.102036 1.241 130.08609 43.308998 130.088516 0.526 130.091843 0.327 130.095245 0.582 130.108597 0.277 147.055542 0.269 147.112686 6.989 147.126404 0.259 149.710876 0.364 149.714096 0.176 149.716278 0.321 149.718292 0.351 149.724594 0.233 150.950989 0.371 173.524246 0.156 END IONS BEGIN IONS TITLE=CCMSLIB00010142189 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142189 SCANS=12465 41.038464 1.126 42.033726 2.388 46.994823 1.044 55.054043 3.098 56.049297 25.877001 56.052422 0.536 57.069668 0.831 61.010494 0.343 62.018234 1.477 64.927002 0.559 65.038353 0.753 67.053986 6.253 69.056999 1.322 72.936707 0.407 74.023323 0.402 79.020927 1.698 82.064842 0.651 84.08049 100.0 84.086121 2.166 84.089516 1.291 84.092133 0.981 84.095879 0.365 85.064659 0.507 101.106873 0.344 102.091087 0.672 112.075424 0.322 114.985863 1.032 123.964203 0.457 123.991211 0.803 125.490456 0.302 129.101913 1.551 130.086029 46.735001 130.095245 0.727 130.108597 0.346 147.055542 0.336 147.112686 8.737 147.126404 0.324 149.711563 0.455 150.950989 0.463 END IONS BEGIN IONS TITLE=CCMSLIB00010142190 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142190 SCANS=12466 41.038464 1.944 42.033726 4.124 46.994823 1.802 55.054043 5.35 56.049297 44.692001 56.052422 0.925 56.054226 0.888 57.069668 1.435 61.010494 0.592 62.018257 1.537 64.927002 0.965 65.038353 1.3 67.053978 10.799 69.056999 2.283 72.936707 0.703 74.023323 0.695 82.064842 1.124 84.08049 100.0 84.086082 1.909 84.089615 1.4 END IONS BEGIN IONS TITLE=CCMSLIB00010142191 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142191 SCANS=12467 62.018253 1.122 79.02092 2.275 84.080482 100.0 84.08609 2.068 84.089554 1.237 84.092064 0.94 84.095879 0.489 101.106873 0.461 102.091026 0.517 114.985863 1.383 123.96402 0.609 123.991196 1.075 129.10199 2.078 130.086029 62.610001 130.095261 0.974 130.108597 0.464 147.055542 0.45 147.112686 11.704 147.126404 0.434 150.950989 0.621 END IONS BEGIN IONS TITLE=CCMSLIB00010142192 PEPMASS=147.113 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=MCE-DRUG NAME=L-lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142192 SCANS=12468 56.049328 0.473 62.018211 1.477 67.054054 0.337 79.02095 1.016 84.08049 100.0 84.086166 2.166 84.089417 1.291 84.092178 0.981 85.064659 0.507 102.091125 0.672 112.075424 0.322 123.964378 0.457 123.991234 0.664 125.490456 0.302 129.101761 0.868 130.086029 28.652 130.0952 0.363 147.112701 2.487 149.711563 0.455 END IONS BEGIN IONS TITLE=CCMSLIB00010142193 PEPMASS=164.092 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=MCE-DRUG NAME=1-DEOXYNOJIRIMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142193 SCANS=12469 41.026085 0.43 41.038544 7.221 42.033779 6.938 43.017757 3.097 43.054184 0.705 44.049393 5.252 45.03344 2.722 51.022934 5.988 52.026276 3.395 53.038517 4.505 54.033745 0.797 54.041908 0.646 54.046406 0.972 55.017754 1.708 55.054153 8.936 56.021164 0.683 56.049366 6.315 57.033352 3.557 58.064922 5.588 59.036537 0.649 60.044205 25.063999 65.03846 4.525 67.041496 7.202 67.054047 0.91 68.049248 18.195999 69.033279 43.009998 69.037636 0.683 69.039841 0.615 70.06498 1.677 71.048958 2.692 72.044174 1.813 73.02829 1.632 74.059944 1.318 77.038498 4.23 78.041862 5.17 79.054153 1.435 80.049271 30.709 80.057571 2.165 81.033302 1.508 81.05719 5.374 82.064964 40.495998 82.067207 0.614 82.070526 0.562 83.048965 0.973 84.04425 1.07 86.059776 6.123 87.043816 0.721 90.05471 1.557 92.049324 1.64 95.049011 5.18 96.04422 0.99 96.052368 7.378 98.059814 4.852 99.043762 0.705 100.023994 1.439 100.075455 4.734 102.054764 8.496 105.044647 0.783 106.047981 0.981 107.049011 11.686 108.04438 0.531 108.052368 24.768 110.059883 29.739 127.018227 1.311 128.070435 22.511 128.081619 0.81 129.015259 1.469 135.080353 1.055 136.083817 3.413 146.08107 47.403 149.715652 0.937 163.984131 1.292 164.091797 100.0 164.116623 2.026 END IONS BEGIN IONS TITLE=CCMSLIB00010142194 PEPMASS=164.092 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=MCE-DRUG NAME=1-DEOXYNOJIRIMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142194 SCANS=12470 41.038486 7.221 42.033737 6.938 43.017738 3.097 43.054184 0.705 44.049366 5.252 45.033386 2.722 53.038437 4.505 54.033669 0.797 55.017597 1.708 55.054054 7.342 56.049301 6.315 57.03331 3.557 58.064922 5.588 60.044155 25.063999 65.038353 3.682 67.041405 7.202 67.053978 0.91 68.049194 18.195999 69.033203 43.009998 69.037636 0.683 69.039841 0.615 70.06498 1.677 71.048859 2.692 72.044098 1.813 73.028145 0.952 74.059814 0.7 80.049187 30.709 80.057693 1.324 81.033218 1.508 81.057045 0.987 82.064827 28.802 82.070526 0.562 83.048935 0.973 84.044144 1.07 86.059738 6.123 87.043747 0.721 90.054665 1.557 92.049194 1.64 95.048714 0.942 96.044197 0.99 96.052116 1.313 98.059792 4.852 99.043762 0.705 100.023994 1.439 100.075371 4.734 102.05468 8.496 107.048889 4.921 108.04438 0.531 108.052261 8.928 110.059784 29.739 128.070404 22.511 128.081619 0.81 135.080353 1.055 136.083817 3.413 146.081055 47.403 163.984131 1.292 164.091797 100.0 164.116623 2.026 END IONS BEGIN IONS TITLE=CCMSLIB00010142195 PEPMASS=164.092 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=MCE-DRUG NAME=1-DEOXYNOJIRIMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142195 SCANS=12471 41.038486 24.877001 42.033745 23.903 43.017761 10.669 43.054184 2.43 44.049381 18.094 45.033394 9.377 53.038437 15.521 54.033669 2.747 55.017597 5.886 55.054054 25.292999 56.049313 21.757999 57.033298 12.255 58.064941 19.252001 60.044186 36.855 65.038353 12.685 67.041397 24.812 68.049217 62.688 69.033226 100.0 70.064957 5.778 71.048904 7.325 72.044144 4.082 73.028145 3.28 74.059853 2.412 80.04921 95.197998 80.057693 4.561 81.033134 4.861 81.057045 3.401 82.06485 53.548 84.044159 3.688 86.059807 5.457 92.049095 5.65 95.048714 3.246 96.044197 3.41 96.052116 4.523 98.05983 3.19 102.054825 4.082 107.048927 11.967 108.052269 19.153999 110.05983 9.056 END IONS BEGIN IONS TITLE=CCMSLIB00010142196 PEPMASS=164.092 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=MCE-DRUG NAME=1-DEOXYNOJIRIMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142196 SCANS=12472 41.038479 2.682 42.033718 7.184 43.017689 3.157 44.049343 5.591 45.033356 1.857 55.054066 3.232 56.049236 2.363 57.03334 2.789 58.064842 2.806 60.044147 58.273998 67.041466 1.484 67.053978 2.117 68.049187 31.164 69.033195 100.0 69.037636 1.588 69.039841 1.429 70.065048 1.398 71.048813 6.258 72.044098 4.215 74.059776 1.542 80.049171 71.398003 81.033218 3.506 82.064804 66.964996 82.070526 1.307 83.048935 2.263 84.044128 2.373 86.059723 14.235 87.043602 1.676 90.054726 2.368 92.049263 2.519 98.059784 11.281 99.043762 1.638 100.02401 1.978 100.075348 11.007 102.054665 19.753 107.048859 11.44 108.04438 1.236 108.052261 20.759001 110.059776 65.285004 128.070389 35.382999 136.083786 2.728 146.081039 45.580002 163.984055 1.495 164.091827 53.602001 END IONS BEGIN IONS TITLE=CCMSLIB00010142197 PEPMASS=164.092 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=MCE-DRUG NAME=1-DEOXYNOJIRIMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=LXBIFEVIBLOUGU-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142197 SCANS=12473 42.033756 0.98 44.049335 0.894 60.044151 19.735001 68.049171 8.29 69.033195 21.451 71.048874 0.749 72.044052 1.065 80.049179 19.594999 81.033348 0.825 82.064835 14.775 86.059731 4.608 87.043892 0.708 90.054626 1.557 92.049332 0.709 98.059792 3.691 100.023979 1.439 100.075401 3.061 102.054672 5.663 107.048904 3.406 108.052254 6.599 110.059784 29.739 128.070404 22.511 128.081619 0.81 135.080353 1.055 136.083832 3.413 146.08107 47.403 163.984161 1.292 164.091797 100.0 164.116623 2.026 END IONS BEGIN IONS TITLE=CCMSLIB00010142198 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142198 SCANS=12474 41.038563 0.598 43.017887 0.438 44.049419 1.252 44.97937 2.857 45.033527 0.401 45.987209 0.222 46.028629 0.313 46.994995 5.459 48.002846 0.495 51.022945 0.199 51.939968 0.452 55.017811 0.307 56.049362 59.417999 56.052757 1.323 56.055763 0.58 57.02076 1.159 57.033463 8.096 58.064949 1.62 58.994839 0.237 61.010605 2.698 62.989857 11.096 63.997742 0.117 65.005493 15.047 65.03849 2.574 66.93824 1.91 67.934799 0.192 68.025558 1.311 69.03344 0.286 69.987198 0.11 73.010567 0.187 74.018059 0.521 74.023392 100.0 74.028374 1.783 74.030876 1.928 74.033112 1.079 74.035942 0.426 74.038818 0.26 74.059853 2.962 74.989845 0.12 75.022858 0.282 75.026047 26.023001 75.031258 0.564 75.03373 0.5 76.034042 0.147 77.038521 0.662 81.000374 0.152 82.933174 0.15 83.012695 0.761 83.929688 2.156 83.940987 4.948 84.044273 1.45 85.010597 0.225 85.02829 1.51 85.945404 0.201 86.036156 1.006 89.005508 0.112 91.021172 0.215 92.049416 0.424 93.033409 0.096 93.057182 0.43 94.064987 0.729 95.048958 0.894 101.005478 0.192 101.940231 0.357 101.951546 1.96 102.037598 0.26 102.054779 18.671 102.06208 0.323 102.066612 0.193 103.021149 0.452 103.038849 0.323 105.044662 0.12 110.059982 0.159 119.950943 0.425 119.96199 1.299 120.044357 0.206 120.047516 0.231 121.028351 0.333 121.031693 4.309 124.956352 0.232 124.967499 0.867 131.016037 0.532 138.054901 6.176 142.966843 2.108 142.97818 2.865 148.042725 0.257 149.019562 0.23 149.026672 42.110001 149.0336 0.324 149.036697 0.299 149.714737 0.258 149.717407 0.177 166.053345 20.483999 166.070404 0.168 166.086456 2.314 END IONS BEGIN IONS TITLE=CCMSLIB00010142199 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142199 SCANS=12475 41.038513 0.598 44.049404 1.252 44.979271 0.56 46.028629 0.313 46.994877 1.945 55.0177 0.18 56.049309 59.417999 56.052757 1.323 56.055763 0.58 57.02076 1.159 57.03334 1.186 58.064949 1.62 58.994839 0.237 61.010475 0.539 62.989723 1.347 65.005348 2.09 65.038376 0.853 66.938026 0.287 68.025391 0.464 74.018059 0.521 74.023384 100.0 74.028374 1.783 74.030876 1.928 74.033112 1.079 74.035942 0.426 74.038818 0.26 74.059753 2.962 75.026039 26.023001 75.031258 0.564 75.03373 0.5 83.929565 0.285 83.940926 0.316 84.044144 0.89 85.028168 0.689 86.03611 0.184 93.057114 0.206 94.064857 0.366 95.048836 0.83 101.951492 0.515 102.038055 0.26 102.054726 18.671 102.06208 0.323 102.066612 0.193 119.950943 0.425 119.961937 1.299 120.047516 0.231 121.031586 0.697 124.96727 0.213 131.016037 0.532 138.054901 1.704 142.96669 0.857 142.978195 1.498 148.042725 0.257 149.026718 16.368 149.037079 0.299 166.053345 20.483999 166.070404 0.168 166.086456 2.314 END IONS BEGIN IONS TITLE=CCMSLIB00010142200 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142200 SCANS=12476 41.038513 1.007 44.049393 2.106 44.979271 0.942 46.028645 0.37 46.994881 3.273 55.0177 0.302 56.049316 100.0 56.053032 2.227 56.055763 0.977 57.02076 1.95 57.033356 1.996 58.064957 2.727 58.994839 0.398 61.010464 0.907 62.989723 2.268 65.005356 3.518 65.038376 1.435 66.938026 0.484 68.025391 0.781 74.023415 28.472 74.028328 0.471 74.030815 0.513 74.059776 2.199 75.026077 4.699 75.031303 0.949 83.929565 0.479 83.940926 0.532 84.044151 1.498 85.028175 1.16 86.03611 0.31 93.057114 0.347 94.064857 0.616 95.048836 1.397 101.951492 0.867 102.054733 1.852 119.950943 0.715 119.961952 2.187 138.054886 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010142201 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142201 SCANS=12477 46.028637 0.263 46.994949 0.196 56.049297 25.886999 56.052517 0.656 58.064968 0.243 61.010471 0.213 65.005257 0.255 74.018066 0.559 74.023376 100.0 74.028412 1.742 74.030884 1.977 74.033119 0.96 74.035934 0.457 74.038879 0.279 74.059731 1.512 75.026031 27.952999 75.031311 0.426 75.033722 0.537 84.044113 0.291 102.038048 0.203 102.054718 17.132 102.062126 0.315 120.047516 0.248 121.031631 0.421 124.967316 0.229 131.016052 0.571 138.054886 1.157 142.966644 0.921 142.97821 1.609 148.042725 0.276 149.026703 17.582001 149.037079 0.321 166.053345 22.004 166.086426 2.485 END IONS BEGIN IONS TITLE=CCMSLIB00010142202 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142202 SCANS=12478 44.049488 0.169 46.028618 0.313 46.994839 0.331 56.049297 32.560001 56.052486 0.795 57.033283 0.321 58.064873 0.268 61.01049 0.522 65.005356 0.908 74.018051 0.46 74.023384 100.0 74.028358 1.783 74.030876 1.928 74.033112 1.079 74.03595 0.373 74.03875 0.257 74.059746 2.962 75.026047 20.989 75.031113 0.347 75.033737 0.368 84.044136 0.495 85.028137 0.293 102.038063 0.26 102.054733 18.671 102.062042 0.323 102.066612 0.193 119.961876 0.278 121.031555 0.697 124.967216 0.199 131.016022 0.507 138.054916 1.704 142.966766 0.658 142.978165 1.196 149.026718 14.173 166.053375 7.116 166.070404 0.168 166.086502 1.391 END IONS BEGIN IONS TITLE=CCMSLIB00010142203 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142203 SCANS=12479 41.038536 1.007 44.049404 2.106 44.979286 0.942 46.028645 0.37 46.994896 3.273 55.0177 0.302 56.049328 100.0 56.052528 2.227 56.054264 1.97 56.055759 0.977 56.057678 0.509 57.020771 1.95 57.033352 1.996 58.064976 2.727 58.994839 0.398 61.010509 0.907 62.98975 2.268 65.005363 3.518 65.038391 1.197 68.025398 0.781 74.02343 28.472 74.028328 0.471 74.030815 0.513 74.059792 2.199 75.0261 4.699 75.031334 0.949 83.929581 0.323 84.044205 1.498 85.028145 1.16 86.03611 0.31 93.057343 0.321 94.064934 0.616 95.048859 1.397 101.951569 0.624 102.054764 1.852 119.951241 0.36 119.962074 1.338 138.054718 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010142204 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142204 SCANS=12480 46.028637 0.263 46.994949 0.196 56.049305 25.886999 56.052544 0.656 56.054203 0.578 58.064968 0.243 61.010471 0.213 65.005257 0.255 74.018066 0.559 74.023392 100.0 74.028404 1.742 74.030884 1.977 74.033112 0.96 74.035934 0.457 74.038879 0.279 74.059753 1.512 75.026047 27.952999 75.031311 0.426 75.033722 0.537 84.044113 0.291 102.038048 0.203 102.054741 17.132 102.062126 0.315 120.047516 0.248 121.031525 0.421 131.015961 0.571 138.054916 1.157 142.966827 0.37 142.978195 0.979 148.042725 0.276 149.026733 17.582001 149.037079 0.321 166.053375 22.004 166.086472 2.485 END IONS BEGIN IONS TITLE=CCMSLIB00010142205 PEPMASS=166.053 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=MCE-DRUG NAME=L-methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 INCHIAUX=QEFRNWWLZKMPFJ-YGVKFDHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142205 SCANS=12481 44.049488 0.169 46.028614 0.313 46.994839 0.331 56.049313 32.560001 56.052528 0.795 56.054222 0.733 57.033283 0.321 58.064831 0.268 61.010548 0.522 65.005356 0.908 74.018051 0.46 74.023399 100.0 74.028374 1.783 74.030869 1.928 74.033127 1.079 74.03595 0.373 74.03875 0.257 74.059761 2.962 75.026062 20.989 75.031258 0.347 75.033737 0.368 84.044197 0.495 85.028084 0.293 102.038063 0.26 102.054756 18.671 102.062042 0.323 102.066612 0.193 119.961914 0.22 121.031601 0.697 131.016037 0.507 138.054977 1.704 142.966873 0.421 142.97818 0.722 149.026749 14.173 166.053421 7.116 166.070404 0.168 166.086578 1.369 END IONS BEGIN IONS TITLE=CCMSLIB00010142206 PEPMASS=177.098 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=MCE-DRUG NAME=nor-NOHA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCC[C@H](N)C(=O)O)NO INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 INCHIAUX=KOBHCUDVWOTEKO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142206 SCANS=12482 41.026031 5.029 42.033791 6.149 43.029068 15.347 43.041553 2.91 44.013107 2.217 44.049435 11.462 52.018162 0.691 54.021233 1.016 54.033733 2.49 55.029034 37.09 55.041592 1.034 56.049381 62.560001 56.052395 1.773 56.964649 1.809 58.039768 3.852 58.065002 2.71 59.023788 2.884 59.047783 1.149 62.989834 1.288 63.997574 0.987 68.036804 6.339 69.033241 1.046 69.044594 19.034 69.486412 0.744 70.039841 5.351 71.023903 3.484 71.060181 5.023 72.044228 4.412 73.039452 2.2 74.023476 9.138 74.059807 6.763 76.050346 48.060001 76.998039 1.75 78.49173 1.187 81.044655 0.557 84.044189 2.314 84.055489 2.797 85.039536 2.332 86.00338 5.636 87.001297 1.337 87.043678 1.328 87.497009 0.69 88.050392 3.374 95.008636 1.504 96.055458 14.648 97.039589 1.801 97.063255 3.395 98.071152 100.0 99.055702 1.108 99.078873 4.95 100.086838 2.206 101.071167 0.859 102.05481 15.179 106.999931 1.38 107.048904 5.765 108.493378 2.238 109.491203 2.452 113.082039 21.341 114.066055 60.425999 114.075424 1.055 115.049866 1.288 116.005188 4.785 116.081711 8.071 116.506699 1.846 117.00312 2.529 126.066154 1.223 132.076614 3.398 135.080353 3.738 142.061066 9.777 144.076752 28.905001 144.090088 1.066 149.71376 0.774 149.716766 1.559 153.959091 1.117 159.087601 21.171 160.071625 34.487999 177.098373 35.782001 END IONS BEGIN IONS TITLE=CCMSLIB00010142207 PEPMASS=177.098 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=MCE-DRUG NAME=nor-NOHA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCC[C@H](N)C(=O)O)NO INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 INCHIAUX=KOBHCUDVWOTEKO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142207 SCANS=12483 42.033718 9.829 43.028973 12.473 43.041531 4.652 44.049393 18.320999 54.033649 3.98 55.028931 7.025 56.049313 100.0 56.052395 2.834 56.964565 2.891 58.039742 6.158 58.065002 4.331 59.023746 4.609 59.047783 1.836 63.997524 1.578 68.036751 3.112 69.033241 1.672 69.044479 13.116 70.03968 4.127 71.060181 8.029 72.044037 2.895 73.039337 2.102 74.02343 14.607 74.059753 10.81 76.050339 76.820999 76.997917 2.798 84.04409 3.699 84.05542 2.598 86.003319 9.009 87.001236 2.138 87.043678 2.123 88.050377 5.392 95.008545 2.404 96.055397 16.787001 97.063255 5.427 98.071083 87.527 99.055702 1.771 99.078873 7.913 100.086838 3.525 101.071167 1.373 102.054779 24.263 106.999931 2.206 107.048882 9.215 108.49337 3.578 109.491203 3.92 113.082039 21.716 114.066032 54.616001 114.075424 1.686 115.049866 2.058 116.005188 7.649 116.081711 12.901 116.506699 2.95 117.00312 4.042 126.066154 1.955 132.076614 5.432 135.080353 5.976 142.061066 15.627 144.076752 46.203999 144.090088 1.704 153.959091 1.786 159.087601 33.841 160.071701 54.374001 177.098373 57.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010142208 PEPMASS=177.098 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=MCE-DRUG NAME=nor-NOHA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCC[C@H](N)C(=O)O)NO INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 INCHIAUX=KOBHCUDVWOTEKO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142208 SCANS=12484 42.033714 9.829 43.028973 12.473 43.041531 4.652 44.049358 18.320999 54.033611 3.98 55.028923 7.025 56.049286 100.0 56.052395 2.834 56.964565 2.891 58.039742 6.158 58.064968 4.298 59.023746 4.609 59.047783 1.836 63.997524 1.578 68.036751 3.112 69.033241 1.672 69.044434 13.116 70.03968 4.127 71.060081 3.251 72.04406 2.782 73.039337 2.102 74.023369 14.607 74.059723 5.173 76.050232 28.112 76.997917 2.798 84.044113 3.102 84.05542 2.598 86.003319 9.009 87.001236 2.138 88.050354 3.704 95.008545 2.404 96.055351 15.705 98.071007 27.344999 102.054642 3.902 107.048851 9.215 114.065887 10.246 END IONS BEGIN IONS TITLE=CCMSLIB00010142209 PEPMASS=177.098 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=MCE-DRUG NAME=nor-NOHA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCC[C@H](N)C(=O)O)NO INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 INCHIAUX=KOBHCUDVWOTEKO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142209 SCANS=12485 42.033733 3.568 44.049362 13.261 54.033722 2.291 55.028946 2.846 56.049301 50.181999 58.064926 4.948 69.044472 9.131 71.06015 9.173 72.044014 3.307 74.023415 9.928 74.059753 12.351 76.050247 87.768997 84.044075 4.226 86.003334 3.137 88.050308 6.161 96.055336 19.179001 97.063217 6.2 98.071007 100.0 99.078842 9.041 102.054688 27.721001 107.048904 7.295 108.49337 4.088 109.491203 4.479 113.08194 22.563 114.065964 62.398998 116.005081 3.841 116.081642 7.947 116.507317 2.264 117.002914 2.795 132.076492 5.394 142.060974 8.396 144.07666 17.325001 159.08754 6.867 160.071594 22.173 177.09848 6.513 END IONS BEGIN IONS TITLE=CCMSLIB00010142210 PEPMASS=177.098 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=MCE-DRUG NAME=nor-NOHA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCC[C@H](N)C(=O)O)NO INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1 INCHIAUX=KOBHCUDVWOTEKO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142210 SCANS=12486 44.049545 9.191 56.0495 25.832001 58.065178 3.733 69.044708 4.567 71.060287 7.267 74.023697 5.192 74.059807 5.963 76.050484 100.0 87.043678 2.972 88.050529 4.241 96.055573 13.425 97.063354 3.038 98.071213 96.231003 99.055702 2.479 99.078918 7.846 100.086838 4.935 101.071167 1.922 102.054924 25.478001 106.999931 3.088 107.04892 5.614 113.082123 30.396 114.066162 55.949001 114.075424 2.36 115.049866 2.881 116.005234 10.706 116.081749 18.058001 116.506287 4.129 117.003242 5.658 126.066154 2.736 132.076721 7.603 135.080353 8.364 142.061111 21.874001 144.076782 64.671997 144.090088 2.385 153.959091 2.5 159.087616 47.367001 160.071747 76.108002 177.098358 80.057999 END IONS BEGIN IONS TITLE=CCMSLIB00010142211 PEPMASS=230.096 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=MCE-DRUG NAME=ERGOTHIONEINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] INCHI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 INCHIAUX=SSISHJJTAXXQAX-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142211 SCANS=12487 41.026043 1.157 41.038593 6.894 42.033844 5.687 43.041664 3.066 44.049404 0.968 44.979374 0.88 52.03075 0.488 54.033813 6.369 55.029064 0.89 55.041653 0.352 56.049431 3.381 58.064922 0.608 58.994904 1.56 59.990185 3.549 60.080555 18.622 61.010571 0.359 63.997665 0.96 66.033768 0.804 67.04155 8.706 68.036842 0.605 68.049347 20.698 69.057182 28.305 69.059456 0.267 71.990158 0.724 73.010574 0.323 79.021057 1.952 82.05246 0.435 82.994904 0.449 83.060226 2.93 83.990143 0.57 84.98542 0.168 85.010567 0.334 86.005737 2.14 93.044609 1.689 94.052444 5.684 95.060265 0.754 100.021416 10.861 110.00576 0.239 111.055191 0.728 114.024574 1.105 115.032219 0.576 126.024628 0.35 127.03228 100.0 127.037888 0.871 127.041328 0.518 128.976852 0.217 143.027237 2.306 144.947021 0.995 149.713882 0.341 149.716232 0.719 171.022217 0.575 173.52211 0.225 173.524826 0.288 185.098038 0.281 186.105957 25.847 230.096161 4.578 END IONS BEGIN IONS TITLE=CCMSLIB00010142212 PEPMASS=230.096 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=MCE-DRUG NAME=ERGOTHIONEINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] INCHI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 INCHIAUX=SSISHJJTAXXQAX-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142212 SCANS=12488 41.038471 2.473 42.033756 3.036 43.041565 0.906 44.049404 1.697 56.049297 2.257 58.064922 1.066 58.994854 2.734 59.990059 1.483 60.080532 32.639999 67.041435 8.321 68.049232 19.785999 69.057076 26.944 79.020943 1.303 83.060089 2.502 86.005615 3.023 93.044479 1.449 94.052345 3.486 95.060188 0.855 100.021294 10.264 111.055176 1.276 114.024818 0.635 115.03212 1.007 127.032173 100.0 127.041328 0.909 143.027252 2.456 144.947021 1.743 149.715256 0.85 171.022217 1.008 186.106018 45.303001 230.096161 8.024 END IONS BEGIN IONS TITLE=CCMSLIB00010142213 PEPMASS=230.096 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=MCE-DRUG NAME=ERGOTHIONEINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] INCHI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 INCHIAUX=SSISHJJTAXXQAX-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142213 SCANS=12489 41.038471 9.179 42.033756 11.267 43.041565 3.363 44.049404 6.299 56.049297 8.376 58.064922 3.957 58.994854 10.148 59.990059 5.505 60.080597 56.314999 67.041428 30.882999 68.049248 73.432999 69.057083 100.0 79.020943 4.837 83.060089 9.285 86.005714 7.589 93.044479 5.378 94.052345 12.94 95.060188 3.174 100.021339 38.095001 111.055176 4.734 114.024818 2.355 115.03212 3.736 127.03228 85.630997 143.027313 6.396 END IONS BEGIN IONS TITLE=CCMSLIB00010142214 PEPMASS=230.096 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=MCE-DRUG NAME=ERGOTHIONEINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] INCHI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 INCHIAUX=SSISHJJTAXXQAX-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142214 SCANS=12490 60.080524 32.639999 67.041496 0.791 68.049118 2.69 69.056969 4.011 86.005577 3.023 100.021187 4.184 127.032173 100.0 127.041328 0.909 143.027206 2.456 144.947052 1.743 171.022293 1.008 186.106033 11.077 END IONS BEGIN IONS TITLE=CCMSLIB00010142215 PEPMASS=230.096 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=MCE-DRUG NAME=ERGOTHIONEINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] INCHI=InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 INCHIAUX=SSISHJJTAXXQAX-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142215 SCANS=12491 60.080505 45.279999 69.057236 1.121 86.005516 1.531 127.032135 100.0 144.946976 1.89 149.715256 1.327 171.022141 1.441 186.106018 70.754997 230.096161 12.531 END IONS BEGIN IONS TITLE=CCMSLIB00010142216 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142216 SCANS=12492 41.038689 0.095 46.06509 0.412 50.015114 0.141 51.022961 0.155 57.0135 23.202999 58.065029 4.202 59.029144 6.857 62.015095 0.65 63.022896 10.607 64.018143 0.654 65.038528 0.615 70.065094 0.211 72.080574 0.265 74.01503 0.259 75.022858 0.319 76.030716 0.162 77.038528 0.131 78.046349 0.186 81.013451 0.852 81.033379 0.089 83.029083 45.130001 83.031479 0.593 84.08062 0.776 86.014992 0.14 87.022842 1.446 88.01812 0.157 89.038498 12.978 89.041389 0.157 90.03376 0.857 91.054192 0.145 94.021301 0.089 95.049088 0.166 97.044769 0.197 98.015015 0.794 99.022842 0.384 100.030655 0.081 102.046356 0.308 103.05407 0.304 105.013435 0.24 107.029083 0.164 109.00721 0.107 109.027206 0.222 109.036552 0.12 109.040367 0.342 109.044708 100.0 109.048668 0.961 109.051605 0.69 109.054184 0.11 109.062057 0.296 110.015076 0.356 111.022842 0.992 113.038467 2.573 114.033752 0.552 115.054161 0.843 116.049385 17.864 116.051414 0.167 116.054268 0.128 118.02124 0.091 119.999451 0.268 120.037003 0.088 121.044693 0.437 122.014992 0.748 123.023132 0.572 124.030647 0.132 126.046303 0.494 129.013397 0.194 129.069733 0.792 130.065094 0.391 131.029053 0.165 131.999405 0.097 133.044617 0.249 134.01506 0.384 135.022842 0.585 137.03862 0.153 139.054153 2.838 140.049393 7.846 142.06488 0.344 143.999542 0.109 144.044373 0.567 145.007141 0.189 146.014984 1.201 147.022873 0.515 147.059998 0.221 148.030655 0.221 149.038483 0.258 149.694717 0.092 149.70105 0.127 149.704773 0.203 149.707443 0.246 149.711853 0.384 149.715118 0.484 149.718338 0.44 149.722565 0.285 149.725586 0.216 149.730423 0.169 149.732422 0.125 149.74614 0.088 150.046326 0.584 153.013519 0.1 154.06514 0.356 155.028915 0.109 156.08075 1.196 157.04512 0.108 159.022842 0.12 161.038528 0.955 162.046448 0.164 163.054214 0.929 164.049347 0.238 166.065125 13.786 167.072952 0.205 167.999649 0.094 168.037003 0.746 168.080948 0.128 170.015091 0.299 170.052673 0.333 171.022995 0.311 172.030716 0.182 173.038589 0.238 173.522659 0.255 173.525009 0.228 174.046432 1.406 175.041794 0.204 175.054367 0.349 176.062103 0.28 183.060669 0.123 184.075668 0.205 187.05426 0.101 190.065399 0.271 196.068192 0.133 207.060577 0.44 208.055771 0.628 213.069855 0.216 214.06517 0.412 215.085754 0.961 218.052673 0.187 218.060181 0.497 220.068588 0.873 221.063766 1.818 222.071671 0.911 227.073273 2.147 231.060608 0.201 232.055725 0.38 233.063599 0.167 233.076248 1.308 234.071518 19.254999 234.083633 0.147 235.079712 0.918 235.091873 2.527 236.087311 0.401 237.071259 0.095 238.06633 0.777 240.080963 1.881 241.088776 0.779 242.096527 1.255 244.06839 0.605 244.075485 0.071 245.063522 0.245 245.076157 0.156 246.071732 1.476 246.083817 0.362 247.079361 3.049 250.102509 0.468 259.079163 0.118 260.086975 0.495 261.094727 0.973 262.102631 7.664 280.113159 0.95 307.160553 0.47 325.170959 20.198999 END IONS BEGIN IONS TITLE=CCMSLIB00010142217 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142217 SCANS=12493 46.06509 1.052 58.065029 10.717 70.065094 0.537 72.080574 0.675 83.029015 2.073 84.08062 1.98 89.03833 1.115 97.044769 0.501 103.05407 0.776 109.027206 0.566 109.04464 100.0 109.051605 1.76 109.062057 0.756 116.049355 13.195 121.044693 1.114 123.023849 1.089 129.069733 2.02 130.065094 0.998 133.044601 0.635 139.054245 0.571 140.049408 2.584 142.06488 0.878 144.044373 1.445 147.059998 0.564 154.06514 0.907 156.08075 3.05 166.06517 7.662 173.522598 0.65 184.075668 0.522 190.065399 0.692 207.060776 0.625 215.085846 2.451 218.060181 1.267 220.068924 1.7 221.063828 4.638 222.071762 2.323 227.07338 5.477 233.076355 0.973 234.071701 12.169 235.080765 0.834 235.091843 2.226 236.087448 1.022 238.06662 1.981 240.081192 1.282 241.088989 1.22 242.096558 3.201 246.072098 3.435 247.079453 7.777 250.102509 1.194 260.086975 0.628 261.094757 0.909 262.102753 16.806 280.113159 2.424 307.160553 1.199 325.170959 51.519001 END IONS BEGIN IONS TITLE=CCMSLIB00010142218 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142218 SCANS=12494 46.065071 0.993 58.065018 10.367 70.065094 0.593 72.08065 0.59 83.029015 2.291 84.08062 1.795 89.03833 1.231 97.044769 0.554 103.05407 0.857 109.027206 0.625 109.044632 100.0 109.05159 1.894 109.062057 0.835 116.049362 14.333 121.044769 1.23 123.02372 1.095 129.069687 2.232 130.065033 1.017 133.044601 0.701 139.054245 0.631 140.049423 2.854 142.064819 0.97 144.044373 0.768 154.065186 0.964 156.080841 1.687 166.065186 8.309 173.523315 0.602 190.065399 0.764 207.060776 0.69 215.085968 2.708 218.06041 1.4 220.068619 1.878 221.063858 5.125 222.071777 2.177 227.07341 6.051 233.076218 1.075 234.071793 11.766 235.080765 0.921 236.086807 0.562 238.066833 1.21 240.081177 1.417 241.088837 1.348 242.096817 1.203 246.071976 3.795 247.079514 8.593 250.10173 0.62 260.087067 0.591 261.095154 1.005 262.103241 2.17 END IONS BEGIN IONS TITLE=CCMSLIB00010142219 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142219 SCANS=12495 46.065125 1.591 58.065063 3.479 109.04467 42.076 116.049339 5.452 156.080841 1.386 166.065216 2.332 173.521561 1.108 184.075668 1.014 234.071381 2.172 262.102631 32.620998 280.113159 4.704 307.160339 2.327 325.170959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142220 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142220 SCANS=12496 46.065083 1.052 58.065037 10.717 72.080513 0.675 84.08062 1.98 109.04464 100.0 109.051628 1.76 116.049355 13.195 121.044579 0.757 123.023964 1.089 129.069809 0.949 130.06514 0.998 140.049362 1.255 142.064957 0.75 144.044388 1.445 147.059998 0.564 154.065094 0.907 156.080673 3.05 166.06514 7.662 173.522919 0.65 215.085632 1.433 218.059692 0.604 220.069717 0.674 221.063782 3.928 222.071747 2.323 227.073318 2.546 233.076553 0.656 234.071671 12.169 235.091843 2.226 236.087753 1.022 238.066498 1.981 240.081223 0.494 241.089188 0.924 242.096481 3.201 246.072617 0.759 247.079361 7.295 250.10289 1.194 260.086884 0.628 261.094269 0.734 262.102875 9.218 307.161102 0.495 325.172455 0.694 END IONS BEGIN IONS TITLE=CCMSLIB00010142221 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142221 SCANS=12497 46.065117 0.753 58.06509 10.276 70.065094 0.616 83.029114 2.378 84.080666 1.863 89.038345 0.891 103.054192 0.577 109.027206 0.649 109.044701 100.0 109.051254 1.966 116.049431 14.606 121.044868 1.011 123.023857 1.137 129.069717 2.11 130.064957 0.786 133.044601 0.728 139.054382 0.569 140.049545 2.963 142.064575 0.796 144.044449 0.759 154.065033 1.001 156.080887 1.679 166.065231 7.613 190.065308 0.635 207.060547 0.609 215.085953 2.811 218.060242 1.181 220.068359 1.906 221.063828 4.64 222.071609 2.04 227.073288 5.91 233.076508 0.936 234.071686 11.399 235.080505 0.956 236.086807 0.584 238.066895 1.256 240.081009 1.47 241.088928 1.34 242.096909 1.249 246.07196 3.374 247.079407 7.957 260.0867 0.613 261.095276 0.987 262.103149 2.093 END IONS BEGIN IONS TITLE=CCMSLIB00010142222 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142222 SCANS=12498 46.065247 1.23 58.06517 2.98 109.044754 41.148998 116.049416 5.312 156.080963 1.161 166.065475 1.954 173.521194 1.108 184.075836 0.965 234.071793 2.077 262.10257 32.620998 280.113037 4.704 307.160461 1.794 325.170837 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142223 PEPMASS=325.171 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=MCE-DRUG NAME=Escitalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 INCHIAUX=WSEQXVZVJXJVFP-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142223 SCANS=12499 46.065002 0.86 58.064941 10.623 72.080513 0.753 84.080566 2.207 109.044563 100.0 109.051857 1.27 116.049301 14.141 121.044334 0.559 123.023918 1.011 129.069702 1.058 130.065033 0.798 140.049362 1.399 142.064941 0.836 144.044403 0.954 147.05957 0.629 154.065125 0.911 156.080612 3.085 166.065155 7.554 215.085953 1.196 218.060074 0.536 220.069489 0.751 221.06395 3.979 222.071732 2.255 227.073471 2.839 233.076477 0.731 234.071869 13.22 235.092148 2.213 236.08783 1.14 238.066666 2.209 240.081223 0.551 241.089691 0.81 242.096603 3.569 246.072586 0.695 247.079575 7.393 250.103119 1.258 260.086884 0.7 261.093842 0.591 262.103149 10.277 307.161102 0.551 325.172455 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010142224 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142224 SCANS=12500 41.038612 1.018 42.033894 17.618999 43.02916 2.726 44.049515 1.583 45.033482 2.178 45.795246 1.398 45.797832 1.927 55.017956 0.555 56.049366 1.402 58.065086 1.653 63.010365 1.186 64.018211 7.755 67.029106 1.304 68.024323 14.808 68.049446 1.821 68.994705 5.243 69.044632 52.145 70.064972 2.175 72.044174 2.462 82.008789 0.798 84.055748 1.113 86.059898 5.182 90.021309 1.134 91.029137 19.049 94.008804 0.979 94.039963 21.379 95.060539 1.13 96.055893 1.09 97.039749 0.99 99.999413 1.283 101.013496 1.125 111.066528 1.126 113.070862 49.543999 114.015038 1.506 118.040085 0.554 123.999451 2.262 129.008392 1.849 132.02562 1.367 136.050751 0.586 137.082214 1.059 138.046356 1.443 138.066177 21.535 139.030258 1.368 141.025986 16.459 144.005615 1.133 146.035049 0.834 148.030548 0.754 149.014709 1.912 149.702042 0.609 149.705673 0.645 149.708893 0.735 149.715775 2.139 149.718628 0.883 149.721161 0.937 149.726685 0.544 151.010391 2.46 161.032227 1.072 163.041534 0.574 164.045654 11.286 166.041321 13.11 167.041962 0.621 168.037292 1.359 169.021133 0.553 171.016754 1.013 173.519257 1.556 173.523041 1.965 173.526291 2.155 173.529495 1.161 181.108353 3.856 186.047623 10.307 187.035538 0.813 187.04808 1.001 188.043243 30.947001 189.027298 23.309 189.057358 3.854 190.052872 2.233 192.036911 0.873 199.042191 1.93 210.059174 4.368 211.043152 1.35 212.043777 4.356 213.03894 5.613 216.068451 2.249 229.070435 1.472 236.074844 2.917 239.054947 2.482 256.080414 4.511 280.101105 6.14 283.080017 1.04 301.089355 1.201 308.125854 1.735 336.138367 2.251 354.129791 2.021 368.144531 1.856 412.171173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142225 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142225 SCANS=12501 41.038612 1.018 42.033775 4.959 44.049492 1.583 45.033455 2.178 45.795246 1.398 45.797832 1.927 56.049366 1.402 58.065086 1.653 67.029137 1.226 68.0242 5.083 68.0494 1.821 69.044533 52.145 70.064972 2.175 72.04409 2.462 84.055748 1.113 86.059845 5.182 94.03981 12.258 95.060593 1.13 96.055893 1.09 111.066528 1.126 113.07074 49.543999 138.066132 21.535 141.026031 3.993 166.04129 9.489 168.037399 1.359 173.519257 1.556 173.526581 2.155 173.529495 1.161 181.108353 3.856 186.047607 10.307 188.043304 12.273 189.027359 8.035 190.053665 1.642 199.042191 1.93 210.059174 4.368 211.043152 1.35 212.043777 4.356 213.03894 5.613 216.068451 2.249 229.070435 1.472 236.074844 2.917 239.054947 2.482 256.080414 4.511 280.101105 6.14 283.080017 1.04 301.089355 1.201 308.125854 1.735 336.138367 2.251 354.129791 2.021 368.144531 1.856 412.171173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142226 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142226 SCANS=12502 42.033684 4.266 68.024132 2.662 69.044403 48.284 70.064896 2.872 72.043945 2.962 86.059708 7.31 94.039536 8.692 113.07058 100.0 138.065948 43.466 166.040985 13.148 173.518829 3.14 173.527252 3.537 181.108353 7.783 186.047226 11.293 188.042999 18.232 189.026657 3.392 210.058975 5.564 213.038361 3.749 236.074692 5.887 256.080231 9.104 280.100952 12.393 301.089355 2.424 308.125336 3.501 336.136932 2.859 368.144531 3.745 412.171234 57.349998 END IONS BEGIN IONS TITLE=CCMSLIB00010142227 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142227 SCANS=12503 45.795246 1.398 45.797832 1.927 173.525589 2.155 173.529495 1.161 412.171082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142228 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142228 SCANS=12504 41.038612 1.953 42.033817 9.509 44.049492 3.036 45.033455 4.176 56.049366 2.688 58.065086 3.17 67.029137 2.351 68.024216 9.747 68.0494 3.493 69.044594 100.0 70.065018 4.17 72.044174 4.722 84.055748 2.135 86.059944 9.938 94.039909 23.507999 95.060593 2.167 96.055893 2.091 111.066528 2.16 113.070923 78.885002 138.06633 37.160999 141.026031 7.658 166.041489 18.198 168.037399 2.607 173.519775 2.402 173.527145 3.394 186.047821 19.766001 188.043518 23.537001 189.027512 15.41 190.053665 3.149 199.042191 3.701 210.059311 8.377 211.043152 2.588 212.043777 8.353 213.039139 10.765 216.068451 4.313 229.070435 2.824 236.075027 4.662 239.054947 4.759 256.080627 7.408 280.101746 3.12 283.080017 1.994 308.12674 1.963 336.139252 4.316 354.129791 3.876 412.172485 10.872 END IONS BEGIN IONS TITLE=CCMSLIB00010142229 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142229 SCANS=12505 42.033684 4.266 68.024132 2.662 69.044395 48.284 70.064896 2.872 72.043945 2.962 86.059708 7.31 94.039536 8.692 113.070564 100.0 138.065918 43.466 166.040985 13.148 173.518829 3.14 181.108353 7.783 186.047226 11.293 188.042999 18.232 189.026657 3.392 210.058975 5.564 213.038361 3.749 236.074692 5.887 256.080231 9.104 280.100952 12.393 301.089355 2.424 308.125336 3.501 336.136932 2.859 368.144531 3.745 412.171082 57.349998 END IONS BEGIN IONS TITLE=CCMSLIB00010142230 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142230 SCANS=12506 45.795246 1.398 45.797832 1.927 173.529495 1.161 412.171112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142231 PEPMASS=412.17 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=MCE-DRUG NAME=Bimiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142231 SCANS=12507 41.038612 1.953 42.033817 9.509 44.049492 3.036 45.033455 4.176 56.049366 2.688 58.065086 3.17 67.029137 2.351 68.024216 9.747 68.0494 3.493 69.044601 100.0 70.065018 4.17 72.044174 4.722 84.055748 2.135 86.059944 9.938 94.039909 23.507999 95.060593 2.167 96.055893 2.091 111.066528 2.16 113.07093 78.885002 138.06633 37.160999 141.026031 7.658 166.041489 18.198 168.037399 2.607 173.527145 3.394 186.047821 19.766001 188.043518 23.537001 189.027512 15.41 190.053665 3.149 199.042191 3.701 210.059311 8.377 211.043152 2.588 212.043777 8.353 213.039139 10.765 216.068451 4.313 229.070435 2.824 236.075027 4.662 239.054947 4.759 256.080627 7.408 280.101746 3.12 283.080017 1.994 308.12674 1.963 336.139252 4.316 354.129791 3.876 412.172485 10.872 END IONS BEGIN IONS TITLE=CCMSLIB00010142232 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142232 SCANS=12508 40.018276 0.152 41.038681 0.535 42.033867 0.375 43.017956 0.169 44.979343 1.997 45.987171 3.076 46.521561 0.181 46.523972 0.2 46.994987 11.652 46.997444 0.286 47.982975 0.222 47.998386 0.181 48.002808 0.266 48.990788 0.687 50.01519 0.417 51.022984 13.273 52.018272 0.092 53.038586 1.147 54.010063 0.091 55.017864 0.503 55.054222 0.35 56.049561 0.366 57.934772 1.898 58.932682 8.15 59.930202 3.029 59.940407 1.198 61.010586 6.998 62.015175 0.196 62.018402 15.164 62.021961 0.361 62.989826 5.659 63.006405 0.463 63.017776 0.242 63.022888 2.211 63.997696 0.542 64.014175 0.911 64.018211 0.319 64.985664 0.45 65.038589 40.435001 65.041908 0.538 65.044685 0.405 66.033875 1.14 66.04641 0.122 67.041725 0.388 67.054237 0.951 68.952065 0.104 72.937149 0.139 73.956093 1.606 74.015144 0.187 74.927521 1.22 75.022995 0.257 75.935364 3.166 75.945404 0.274 76.030777 0.142 76.932968 0.47 76.943222 0.443 77.038574 10.198 77.041237 0.125 77.940697 0.284 77.950974 0.728 78.013275 4.552 78.033852 0.159 78.046478 0.135 79.021118 14.482 79.026138 0.205 79.029495 0.252 79.041687 0.162 79.054245 0.392 80.009171 0.411 80.024498 0.488 80.049454 0.642 81.016861 0.897 81.05732 0.239 82.065224 0.159 83.049416 0.179 86.01516 0.117 87.023003 0.346 88.03083 0.366 89.038605 2.278 90.046417 0.73 90.904694 0.247 90.914711 0.31 91.054245 1.937 91.912567 5.499 91.930344 0.248 91.966644 0.362 92.049484 15.485 92.052139 0.247 92.055588 0.195 92.910187 0.341 92.938126 0.192 93.057343 0.283 93.908386 0.117 93.945885 2.471 93.956093 0.184 94.041267 0.133 94.943718 0.182 94.953743 0.261 95.042229 0.193 95.049141 31.794001 95.052711 0.3 95.95108 0.214 96.044411 0.137 98.015228 0.096 100.966873 0.195 102.046486 0.237 102.904739 0.134 103.054253 0.151 104.049438 1.879 104.920372 0.258 105.044693 2.129 106.065178 0.262 109.052315 0.235 109.923103 1.362 110.053162 0.107 110.055641 0.409 110.060074 78.240997 110.064056 0.731 110.067459 0.25 110.920715 0.366 111.956497 0.598 113.038635 0.705 114.033989 0.115 114.046486 0.327 115.054283 9.562 115.05632 0.083 116.049545 0.4 116.062096 2.681 116.485336 0.896 117.05732 1.591 117.069885 0.468 118.065186 0.138 119.907501 2.418 121.903358 0.197 122.930878 0.821 123.93885 0.499 123.991356 0.218 124.07579 0.221 124.991478 0.467 125.038567 0.083 125.490471 12.583 125.990135 2.283 126.046455 0.526 126.488663 1.523 127.041718 0.109 127.933678 0.34 128.049515 0.258 128.062103 0.896 129.069977 0.235 130.065201 0.861 131.073013 1.338 131.084564 0.171 132.080826 0.112 133.996857 0.18 134.060165 0.161 134.495834 0.394 134.994568 0.924 136.998459 1.161 137.498032 0.258 137.918121 3.483 137.928101 0.22 138.915802 0.282 138.925964 0.217 138.936188 0.307 138.975571 0.676 139.054306 2.076 139.913971 0.089 139.923767 0.543 140.049561 0.836 140.062149 0.293 140.931351 0.649 141.057373 4.585 141.070023 1.461 142.065216 8.237 143.066452 0.181 143.073029 24.363001 143.075577 0.107 143.085403 0.09 144.057083 0.215 144.080841 1.017 144.987503 0.364 145.064819 0.323 146.060028 0.085 146.487045 1.033 146.986221 0.283 147.48526 0.244 147.980408 8.154 148.480896 1.255 148.978607 1.812 149.714081 0.134 149.716812 0.267 150.046494 0.172 152.049576 0.095 152.06218 0.103 152.941345 0.798 153.057373 1.307 153.94928 2.362 153.959305 0.674 154.065353 0.226 154.946869 0.604 154.957642 0.414 154.993713 0.289 155.073044 0.194 155.492203 7.67 155.928696 1.753 155.954849 1.43 155.991821 2.37 156.080872 1.999 156.490295 1.785 157.088699 4.403 158.096497 18.976999 158.099564 0.111 158.104172 0.146 158.942017 0.447 159.488312 0.411 166.065308 2.522 167.000092 0.509 167.073166 2.564 168.080902 0.431 169.065155 0.172 170.060333 0.249 170.952148 3.041 171.067337 0.206 171.959869 7.393 172.958282 0.878 173.955841 0.415 182.934433 0.977 186.053009 0.212 186.09137 100.0 186.107574 1.036 186.121567 0.998 186.129944 0.772 186.142059 0.349 188.962479 0.716 189.970032 0.315 194.975922 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010142233 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142233 SCANS=12509 42.033833 0.375 43.017967 0.169 44.979343 1.997 45.987171 3.076 46.521561 0.181 46.523972 0.2 46.994987 11.652 46.997444 0.286 47.982975 0.222 47.998386 0.181 48.002808 0.266 48.990788 0.687 51.022903 2.267 53.038544 1.147 55.017811 0.297 55.054195 0.35 57.934731 1.898 58.932587 3.235 59.930157 3.029 59.940392 1.198 61.010586 6.998 62.018402 15.164 62.021961 0.361 62.989826 5.659 63.006405 0.463 63.017776 0.242 63.021809 0.447 63.997696 0.542 64.014175 0.911 64.985664 0.45 65.03849 24.049999 65.042252 0.538 65.044685 0.405 73.956009 1.065 74.92746 1.22 75.935303 2.514 75.945427 0.274 76.932922 0.206 76.943176 0.278 77.03849 2.965 77.940697 0.284 77.950958 0.728 78.013275 4.552 79.021118 14.482 79.026138 0.205 79.029495 0.252 80.009171 0.411 80.024498 0.488 80.049393 0.642 81.016861 0.897 83.049416 0.179 90.904572 0.193 91.054184 0.588 91.912453 1.797 91.966599 0.362 92.049393 11.155 92.055588 0.195 92.910103 0.209 92.938103 0.192 93.057343 0.283 93.945869 2.471 93.956093 0.184 94.943718 0.182 94.953743 0.261 95.042229 0.193 95.049049 10.115 95.95108 0.214 100.966873 0.195 104.049416 1.879 104.920372 0.258 105.04464 2.129 109.052383 0.235 109.923065 1.362 110.059998 23.745001 110.067566 0.25 110.920715 0.366 111.956497 0.598 115.054184 1.606 116.062141 0.365 116.485336 0.896 117.057251 0.232 117.069885 0.468 119.907494 2.418 121.903419 0.192 122.930878 0.821 123.93885 0.499 123.991356 0.218 124.991478 0.467 125.490471 12.583 125.990135 2.283 126.488663 1.523 127.933678 0.34 128.062103 0.896 130.06514 0.262 131.072937 0.65 131.084 0.171 133.996857 0.18 134.495834 0.394 134.994568 0.924 136.998459 1.161 137.498032 0.258 137.918121 3.483 137.928162 0.22 138.915802 0.282 138.925964 0.217 138.936188 0.307 138.975571 0.676 139.923767 0.543 140.931366 0.649 141.070038 1.461 142.065262 0.579 143.073059 4.381 144.080658 0.185 144.987503 0.364 145.064789 0.323 146.487045 1.033 146.986221 0.283 147.48526 0.244 147.980408 8.154 148.480896 1.255 148.978607 1.812 152.941345 0.798 153.057388 0.796 153.94928 2.362 153.959305 0.674 154.946869 0.604 154.957642 0.414 154.993713 0.289 155.492203 7.67 155.928696 1.753 155.954849 1.43 155.991821 2.37 156.08107 0.206 156.490295 1.785 157.08876 0.856 158.096573 3.628 158.942017 0.447 159.488312 0.411 167.000092 0.509 167.073212 1.502 168.080872 0.431 169.065155 0.172 170.060333 0.249 170.952148 3.041 171.067337 0.206 171.959869 7.393 172.958282 0.878 173.955841 0.415 182.934433 0.977 186.053009 0.212 186.09137 100.0 186.107574 1.036 186.121567 0.998 186.129944 0.772 186.142059 0.349 188.962479 0.716 189.970032 0.315 194.975922 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010142234 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142234 SCANS=12510 42.033833 1.56 43.017967 0.703 44.979343 8.303 45.98716 12.792 46.994984 48.449001 46.997444 1.189 47.982975 0.921 47.998386 0.753 48.002808 1.105 48.990788 2.858 51.022903 9.426 53.038544 4.77 55.017811 1.236 55.054195 1.455 57.934731 7.893 58.932587 13.451 59.930157 12.594 59.940392 4.981 61.010578 29.096001 62.018391 63.051998 62.021961 1.502 62.989822 23.528 63.006405 1.925 63.017776 1.004 63.021828 1.858 63.997696 2.254 64.014168 3.789 64.985664 1.873 65.03849 100.0 65.042252 2.237 65.044685 1.685 73.956009 4.428 74.92746 5.071 75.935303 10.454 75.945427 1.139 76.932922 0.857 76.943176 1.155 77.03849 12.329 77.940697 1.18 77.950958 3.027 78.013275 7.261 79.021133 5.003 80.049393 2.671 83.049416 0.742 90.904572 0.804 91.054184 2.446 91.912453 7.47 91.966599 1.506 92.049393 46.383999 92.055588 0.811 92.910103 0.868 92.938103 0.798 93.057343 1.176 93.945869 10.276 93.956093 0.765 94.943718 0.756 94.953743 1.085 95.042229 0.8 95.049049 42.056999 95.95108 0.892 104.049416 7.815 104.920372 1.072 105.04464 8.853 109.052383 0.978 109.923065 5.664 110.059998 98.732002 110.067566 1.041 110.920715 1.52 111.956497 2.486 115.054184 6.678 116.062141 1.518 117.057251 0.964 117.069885 1.944 119.907494 10.054 121.903419 0.798 122.930901 3.415 123.93885 2.073 127.933678 1.412 128.062103 3.726 130.06514 1.089 131.072937 2.703 131.084 0.71 137.918121 14.482 137.928162 0.913 138.916031 1.171 138.925964 0.902 138.936188 1.276 139.923767 2.258 140.931366 2.699 141.070038 6.076 142.065262 2.408 143.073059 18.216 144.080658 0.771 145.064789 1.344 152.941605 1.519 153.057388 3.309 153.959351 2.801 155.928726 7.289 155.954971 5.756 156.08107 0.858 157.08876 3.557 158.096603 15.086 158.942017 1.859 167.073212 6.246 168.080872 1.793 169.065155 0.715 170.060333 1.037 170.952271 2.523 171.067337 0.855 186.091705 23.454 END IONS BEGIN IONS TITLE=CCMSLIB00010142235 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142235 SCANS=12511 45.987236 0.543 46.521561 0.181 46.523972 0.2 46.995041 0.942 61.01062 1.516 62.018421 10.254 62.989849 1.618 63.021782 0.318 64.014191 0.524 78.013275 4.552 79.021118 14.482 79.026138 0.205 79.029495 0.252 80.009171 0.411 80.024498 0.488 81.016861 0.897 100.966873 0.195 110.060089 0.701 116.485336 0.896 122.930786 0.219 123.991356 0.218 124.991478 0.467 125.490471 12.583 125.990135 2.283 126.488663 1.523 133.996857 0.18 134.495834 0.394 134.994568 0.924 136.998459 1.161 137.498032 0.258 137.91806 0.386 138.915451 0.191 138.975571 0.676 144.987503 0.364 146.487045 1.033 146.986221 0.283 147.48526 0.244 147.980408 8.154 148.480896 1.255 148.978607 1.812 152.941238 0.798 153.94928 2.362 153.959213 0.311 154.946869 0.604 154.957642 0.414 154.993713 0.289 155.492203 7.67 155.928497 0.379 155.954742 1.43 155.991821 2.37 156.490295 1.785 158.096191 0.373 159.488312 0.411 167.000092 0.509 170.952118 3.041 171.959869 7.393 172.958282 0.878 173.955841 0.415 182.934433 0.977 186.053009 0.212 186.091354 100.0 186.107574 1.036 186.121567 0.998 186.129944 0.772 186.142059 0.349 188.962479 0.716 189.970032 0.315 194.975922 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010142236 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142236 SCANS=12512 42.033905 1.525 43.017967 0.721 44.979424 8.509 45.987228 13.108 46.995049 49.648998 46.997414 0.969 47.982956 0.944 47.998386 0.772 48.002853 1.115 48.990841 2.929 51.022972 8.746 53.038597 4.888 55.017925 1.117 55.054203 1.491 57.934803 8.088 58.932663 12.868 59.930237 12.906 59.940502 4.359 61.010651 29.816999 62.018463 64.612999 62.021904 1.07 62.98991 24.111 63.006447 1.973 63.02187 1.904 63.99773 2.31 64.014244 3.883 64.98571 1.371 65.038544 100.0 65.042213 1.46 73.956093 4.537 74.927521 5.197 75.935387 10.713 75.945435 1.167 76.932922 0.878 76.943184 1.084 77.038551 12.165 77.940758 1.209 77.950981 3.073 78.013329 7.433 79.021194 5.126 80.049461 2.457 83.049416 0.761 90.904587 0.824 91.054199 2.507 91.912521 7.655 91.966667 1.536 92.049461 47.533001 92.055466 0.768 92.910187 0.753 92.938202 0.725 93.057259 1.205 93.945946 10.53 93.956093 0.784 94.943718 0.775 94.953743 1.112 95.042274 0.82 95.049118 43.098999 95.951035 0.914 104.049515 8.008 104.920258 1.098 105.044716 8.015 109.052383 1.002 109.923172 5.796 110.060059 99.407997 110.067444 1.038 110.920738 1.558 111.95652 2.362 115.05426 6.843 116.062103 1.555 117.057426 0.988 117.070099 1.992 119.907532 10.303 121.903419 0.818 122.930984 3.23 123.93885 2.124 127.933578 1.447 128.062149 3.648 130.06514 1.116 131.072922 2.466 137.918152 14.841 137.927933 0.772 138.91626 1.2 138.936447 1.307 139.923721 2.134 140.931366 2.766 141.070023 6.227 142.065216 1.893 143.073059 18.164 145.064835 1.035 152.941833 1.556 153.057465 2.749 153.959442 2.761 155.928757 7.066 155.954926 5.899 156.080841 0.879 157.088669 3.645 158.096634 15.46 158.942047 1.905 167.073242 6.131 168.080933 1.837 170.060165 1.057 170.952225 2.585 186.091675 23.362 END IONS BEGIN IONS TITLE=CCMSLIB00010142237 PEPMASS=186.091 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=MCE-DRUG NAME=PIRFENIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2ccccc2)c(=O)cc1 INCHI=InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=ISWRGOKTTBVCFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142237 SCANS=12513 45.987236 0.543 46.521561 0.181 46.523972 0.2 46.995079 0.942 61.01067 1.516 62.018467 10.254 62.989887 1.618 63.021782 0.318 64.014229 0.524 78.013329 4.552 79.021156 14.482 79.026138 0.205 79.029495 0.252 80.009171 0.411 80.024498 0.488 81.01693 0.897 110.06002 0.701 116.48558 0.414 122.930786 0.219 123.991356 0.218 124.991432 0.467 125.490463 12.583 125.990097 2.283 126.488655 1.523 133.996857 0.18 134.495834 0.394 134.994568 0.924 136.998459 1.161 137.498032 0.258 137.91806 0.386 138.915451 0.191 138.976135 0.299 144.987503 0.364 146.487228 0.476 147.980377 8.154 148.480942 1.255 148.978531 1.812 152.941147 0.798 153.94928 2.362 153.959213 0.311 154.946808 0.604 154.957642 0.414 154.993713 0.289 155.492172 7.67 155.928497 0.379 155.954666 1.43 155.991714 2.37 156.490295 1.785 158.096191 0.373 159.488312 0.411 167.000092 0.509 170.952042 3.041 171.959808 7.393 172.958313 0.878 173.955841 0.415 182.934418 0.977 186.091263 100.0 186.107574 1.036 186.121567 0.998 186.129944 0.772 186.142059 0.349 188.962479 0.716 189.970032 0.315 194.975922 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010142238 PEPMASS=268.104 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=MCE-DRUG NAME=adenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142238 SCANS=12514 40.018269 1.3 43.017754 0.174 43.02914 0.387 44.979427 0.054 45.033463 0.122 45.0448 0.152 45.98719 0.317 46.995014 0.781 53.997478 0.123 55.017693 0.3 55.029118 2.319 57.033356 0.338 61.01059 0.673 62.018421 3.229 62.022041 0.093 65.013428 9.033 65.01545 0.08 66.021255 0.222 66.938393 0.054 67.029068 7.766 67.031151 0.089 69.033226 0.184 71.01255 0.133 77.013405 0.799 79.021133 0.215 82.039963 1.005 82.933205 0.106 83.023994 0.071 83.941048 0.101 85.028137 0.134 92.024315 14.829 92.026932 0.187 94.039978 5.678 109.050896 1.512 112.050575 0.181 119.030106 0.054 119.035248 25.313 119.037766 0.338 119.040237 0.236 119.962318 0.14 136.037186 0.201 136.048843 0.083 136.052261 0.146 136.055588 0.465 136.061798 100.0 136.06427 1.321 136.066925 0.869 136.070923 0.671 136.076385 0.045 136.080566 0.319 136.086212 0.278 136.093369 0.136 137.045837 6.25 145.948151 0.094 149.713699 0.075 149.716415 0.185 149.719894 0.115 173.523682 0.113 173.525864 0.079 178.95787 0.682 179.965866 0.517 189.950241 0.285 207.960892 2.517 268.104492 1.549 END IONS BEGIN IONS TITLE=CCMSLIB00010142239 PEPMASS=268.104 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=MCE-DRUG NAME=adenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142239 SCANS=12515 43.017754 0.455 45.033463 0.32 45.987141 0.831 46.994926 2.048 55.017693 0.787 57.033356 0.886 61.010456 0.974 62.018353 8.462 62.022041 0.242 69.033226 0.482 71.01255 0.349 79.021111 0.564 85.028137 0.351 94.03978 1.379 109.050713 0.317 119.035126 3.155 119.962318 0.366 136.037186 0.528 136.061768 100.0 136.071228 1.759 136.080566 0.837 136.086212 0.728 136.093369 0.358 137.045792 2.749 145.948151 0.247 149.719894 0.302 173.524811 0.293 178.957794 0.665 179.965912 1.356 189.950348 0.642 207.960907 6.598 268.104492 4.06 END IONS BEGIN IONS TITLE=CCMSLIB00010142240 PEPMASS=268.104 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=MCE-DRUG NAME=adenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142240 SCANS=12516 43.017754 0.554 45.033463 0.389 45.987141 1.011 46.99493 2.492 55.017693 0.958 57.033337 1.078 61.01046 1.185 62.018318 9.916 69.033226 0.587 71.01255 0.425 79.021103 0.647 85.028236 0.396 94.03978 1.679 109.050713 0.386 119.035126 3.84 119.962318 0.446 136.061737 100.0 136.071472 1.388 136.08046 0.835 136.085938 0.706 137.045792 3.346 END IONS BEGIN IONS TITLE=CCMSLIB00010142241 PEPMASS=268.104 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=MCE-DRUG NAME=adenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142241 SCANS=12517 45.987137 0.27 46.994911 0.516 57.03339 0.478 61.010445 0.327 62.01833 8.462 62.022041 0.242 79.021042 0.564 85.028053 0.351 136.061737 100.0 136.071289 1.612 136.080673 0.837 136.086166 0.672 136.093369 0.358 145.948151 0.247 178.957809 0.665 179.965927 0.599 189.950348 0.642 207.960983 1.892 268.104004 0.344 END IONS BEGIN IONS TITLE=CCMSLIB00010142242 PEPMASS=268.104 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=MCE-DRUG NAME=adenosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142242 SCANS=12518 62.018478 4.201 79.021225 0.389 136.037186 0.566 136.061813 100.0 136.071014 1.886 136.080551 0.571 136.086456 0.78 149.719894 0.324 173.524811 0.314 178.957779 0.474 179.965912 1.454 207.960892 7.073 268.104523 4.352 END IONS BEGIN IONS TITLE=CCMSLIB00010142243 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142243 SCANS=12519 41.0387 4.799 42.033909 0.224 43.054348 5.516 43.355633 0.474 43.358074 0.665 44.049587 1.063 53.038639 0.215 56.049511 0.321 57.044777 1.379 57.057384 0.195 58.028812 0.713 58.065243 1.105 59.049217 1.367 65.03862 0.189 69.033516 2.783 71.049171 77.316002 71.052063 0.871 71.05851 0.448 78.033791 0.205 79.041641 0.196 80.049431 0.17 81.033554 0.204 82.065163 0.498 86.060097 2.177 90.033859 0.284 92.0495 0.264 100.075737 3.263 103.041656 0.164 105.044769 1.257 106.028763 0.42 106.052574 0.635 108.044304 0.155 117.044708 0.195 119.060448 0.599 120.044411 1.092 128.070755 1.69 129.044785 0.289 130.052628 0.246 133.039703 2.353 134.023712 0.243 134.047577 0.312 135.031601 0.145 135.055344 0.523 145.039642 0.202 145.063553 0.186 146.047684 0.144 146.058792 0.211 147.031479 0.388 147.055344 4.89 147.066574 1.105 148.039261 0.28 148.063171 0.212 149.70343 0.164 149.710526 0.37 149.713272 0.516 149.715988 0.879 149.718582 0.536 149.720322 0.369 149.726196 0.172 149.728485 0.216 150.055084 0.622 156.094498 0.719 156.102051 100.0 156.109604 0.506 156.111801 0.295 156.13176 0.38 159.042908 0.305 160.050659 0.325 161.034683 2.162 161.082275 0.145 162.042526 0.223 162.090134 1.722 163.050354 0.785 172.050674 0.273 173.034851 0.479 173.058533 0.243 173.082397 0.544 173.516739 0.372 173.523041 0.521 173.524963 0.575 173.52951 0.344 173.533813 0.321 174.066483 1.365 174.090317 0.282 175.050446 3.497 176.058167 0.252 176.069519 0.556 177.029846 0.193 177.066086 1.215 187.037903 0.19 188.045654 0.623 189.066132 0.26 189.077362 0.309 190.085129 2.031 191.045364 0.497 191.081711 1.727 191.092957 11.387 201.113876 0.186 202.061386 3.544 202.12149 0.218 203.092926 0.731 204.064545 0.954 204.077026 0.89 216.101852 0.372 217.072357 1.297 219.08815 18.082001 220.096039 4.265 229.108643 0.278 230.116455 0.185 231.088013 2.701 231.124496 0.442 232.095917 0.619 234.11171 0.715 235.119507 34.705002 247.119293 8.9 259.119293 2.236 260.126984 0.675 275.151001 4.227 292.177185 0.496 302.161346 0.453 390.214111 30.591 END IONS BEGIN IONS TITLE=CCMSLIB00010142244 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142244 SCANS=12520 41.038757 1.761 43.054409 2.168 43.355633 0.673 43.358074 0.945 44.04961 1.51 58.065258 1.57 59.049232 1.941 71.049171 100.0 71.052895 0.909 71.05851 0.636 86.060104 2.541 100.075737 4.635 128.07077 2.4 156.102036 64.720001 156.13176 0.54 173.516739 0.529 173.523117 0.681 173.525879 0.817 173.52951 0.489 173.533813 0.455 191.093353 1.483 216.101852 0.528 219.08844 10.328 220.09613 6.058 231.087677 0.82 232.095963 0.636 234.111755 1.016 235.119522 49.301998 247.119446 4.693 259.119415 1.952 260.12677 0.577 275.151123 6.005 292.177185 0.704 302.161346 0.644 390.214111 43.459 END IONS BEGIN IONS TITLE=CCMSLIB00010142245 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142245 SCANS=12521 41.038776 1.761 43.054405 2.168 44.049629 1.51 58.065273 1.57 59.049236 1.941 71.049194 100.0 71.058617 0.636 86.060143 2.541 100.075798 3.437 128.070862 1.512 156.102219 21.886 173.523117 0.681 191.093353 1.483 219.088425 10.328 220.096268 6.058 231.087677 0.82 232.095963 0.636 234.112183 1.016 235.119781 21.360001 247.119614 4.693 259.119446 1.952 275.15155 1.954 END IONS BEGIN IONS TITLE=CCMSLIB00010142246 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142246 SCANS=12522 43.355633 1.549 43.358074 2.174 156.101547 10.37 173.517715 1.217 173.52951 1.126 235.118713 9.72 390.214111 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142247 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142247 SCANS=12523 41.038692 0.732 43.05442 0.802 44.049583 1.578 58.065239 1.614 59.049217 1.456 71.049126 88.696999 71.052895 1.404 71.05835 0.679 86.060059 2.603 100.075691 7.162 128.070709 3.709 156.102005 100.0 156.13176 0.834 173.515732 0.802 173.525879 1.263 173.533813 0.704 216.101852 0.816 219.088531 2.859 220.095734 3.272 234.111298 1.464 235.119476 76.178001 247.119186 4.506 259.119263 0.906 260.12677 0.892 275.151001 9.279 292.177185 1.088 302.161346 0.995 390.214325 5.212 END IONS BEGIN IONS TITLE=CCMSLIB00010142248 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142248 SCANS=12524 41.038776 1.761 43.054405 2.168 44.049641 1.51 58.065269 1.57 59.049274 1.941 71.04924 100.0 71.058617 0.636 86.060188 2.541 100.075859 3.437 128.070938 1.512 156.102264 21.886 173.523117 0.681 191.093323 1.483 219.088455 10.328 220.096252 6.058 231.087677 0.82 232.095963 0.636 234.112183 1.016 235.119751 21.360001 247.119598 4.693 259.119629 1.952 275.151245 1.954 END IONS BEGIN IONS TITLE=CCMSLIB00010142249 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142249 SCANS=12525 43.355633 1.549 43.358074 2.174 156.101517 10.37 173.52951 1.126 235.118881 9.72 390.214081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142250 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142250 SCANS=12526 41.038692 0.732 43.05442 0.802 44.049583 1.578 58.065239 1.614 59.049217 1.456 71.049156 88.696999 71.052895 1.404 71.05835 0.679 86.060059 2.603 100.075737 7.162 128.070724 3.709 156.102005 100.0 156.13176 0.834 173.515732 0.802 173.533813 0.704 216.101852 0.816 219.088531 2.859 220.095734 3.272 234.111298 1.464 235.119385 76.178001 247.119049 4.506 259.119263 0.906 260.12677 0.892 275.150909 9.279 292.177185 1.088 302.161346 0.995 390.213806 5.212 END IONS BEGIN IONS TITLE=CCMSLIB00010142251 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142251 SCANS=12527 41.038662 2.505 57.069855 100.0 65.038589 11.335 92.049477 15.924 118.052597 1.113 119.06041 4.457 119.085518 5.377 120.044395 38.212002 120.089188 2.077 137.04689 4.848 149.070938 2.508 149.714005 2.557 149.716431 7.7 149.71965 2.376 154.064987 1.133 173.516861 2.754 173.523682 3.866 173.526794 1.406 177.066116 14.839 183.067947 2.132 184.075928 3.679 194.068619 2.428 210.055313 1.012 211.063339 7.729 212.070847 3.688 261.021118 2.425 276.033356 10.78 278.984619 2.19 296.997162 2.694 360.09082 22.541 END IONS BEGIN IONS TITLE=CCMSLIB00010142252 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142252 SCANS=12528 57.069763 100.0 119.085518 7.782 120.044342 24.347 120.089188 3.005 137.04689 7.016 149.070969 3.63 149.71965 3.438 173.516861 3.986 177.066101 21.476 184.075943 5.324 194.068619 3.514 211.063538 11.185 212.07074 5.337 261.021118 3.509 276.0336 8.832 278.984619 3.169 296.997162 3.898 360.090942 32.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010142253 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142253 SCANS=12529 57.069771 100.0 119.085518 13.68 120.044373 7.635 120.089188 5.283 149.070969 6.381 149.71965 6.044 177.066208 24.721001 194.068619 6.178 276.033691 15.525 296.997162 6.853 360.091095 49.556 END IONS BEGIN IONS TITLE=CCMSLIB00010142254 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142254 SCANS=12530 57.069767 100.0 119.085442 4.782 120.044334 24.347 137.04689 7.016 173.516174 3.986 184.075943 5.324 211.063538 11.185 212.07074 5.337 261.021118 3.509 END IONS BEGIN IONS TITLE=CCMSLIB00010142255 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142255 SCANS=12531 57.069721 57.852001 119.085625 10.898 173.51767 10.502 177.06604 65.832001 276.033325 10.169 278.984619 9.714 360.09079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142256 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142256 SCANS=12532 41.038715 0.151 42.033932 0.137 44.049362 10.753 53.03867 0.188 61.010414 0.358 62.018314 0.355 63.997604 0.42 65.038643 0.116 66.283669 0.239 68.049484 0.215 69.044754 0.465 69.069687 1.565 74.930977 0.331 77.038589 0.217 79.020996 2.169 81.044769 0.468 82.052589 0.153 91.054153 1.463 95.049133 0.214 95.060417 0.219 97.039505 1.015 105.069923 0.256 107.060455 0.326 109.039589 0.909 110.047424 0.527 115.054253 1.66 116.06221 0.201 117.069901 0.391 119.060493 0.119 121.075981 0.156 123.055237 0.632 125.038551 0.309 127.054153 0.173 128.049408 0.23 128.062088 1.734 129.069855 1.657 131.08551 0.394 133.076126 0.27 135.055359 0.705 136.063202 0.2 139.05426 0.349 140.049469 0.373 141.069855 5.424 142.07782 0.256 143.085571 0.517 145.064835 0.225 146.060028 0.317 147.05542 0.141 149.038513 0.327 149.071045 0.728 149.704453 0.194 149.712082 0.321 149.71524 0.811 149.717361 0.734 149.726273 0.267 150.046432 1.365 150.078751 0.664 151.054214 0.833 152.049423 0.48 152.062057 0.956 153.057281 0.223 153.06987 2.297 153.958893 0.324 154.06517 0.647 154.077667 6.44 155.060486 0.229 155.07309 0.162 155.08548 1.137 156.080841 0.302 161.039062 0.157 161.071167 0.196 163.054337 0.788 164.049545 0.784 164.062042 0.323 165.057373 0.874 165.069977 1.746 166.065231 1.53 166.077835 1.137 167.07312 0.79 167.085648 0.736 168.080933 0.699 169.064835 1.612 169.076172 3.064 169.101257 4.033 170.060135 1.273 173.521622 0.249 173.52449 0.403 173.526245 0.24 174.046509 0.413 175.041763 0.302 175.054428 0.216 176.06221 0.866 177.057434 1.419 177.07019 0.27 178.065247 1.982 178.077896 0.268 179.060501 1.679 179.073105 0.308 179.085846 0.249 180.068283 0.752 180.080933 1.177 181.076172 0.526 181.088959 0.461 181.101334 0.765 182.084091 0.288 182.096634 0.45 183.067978 0.453 183.091965 1.163 184.075836 0.464 190.065353 0.331 191.073044 0.448 192.068268 0.785 192.080902 0.547 193.076187 0.772 193.088684 0.515 194.060333 0.173 194.084015 0.521 194.096558 0.835 195.091888 0.586 195.104584 0.196 197.071091 1.062 203.060486 0.206 203.073181 0.166 204.06842 0.764 204.081009 1.212 205.076233 6.189 205.088684 0.205 206.084061 8.574 206.096756 0.239 207.091919 3.899 208.099289 0.414 208.112122 0.159 209.071442 0.322 209.107651 0.514 210.079056 0.514 211.086868 0.937 212.094604 1.378 213.10228 0.151 218.084137 0.553 218.097229 0.147 219.091995 2.733 220.099777 1.699 220.112671 0.207 221.071228 2.158 221.10759 5.429 222.079132 0.515 222.115448 1.215 223.086884 0.507 224.094513 0.323 229.076248 0.607 230.084137 0.802 231.09198 3.0 232.099777 3.439 233.071213 4.499 233.107605 2.233 234.078995 8.136 234.115311 1.687 235.086868 13.701 235.123138 0.487 236.094635 2.974 237.102585 0.872 237.138962 0.628 245.107071 0.15 247.086792 1.892 247.12323 1.069 248.094559 1.027 249.102463 19.388 249.138885 0.422 250.102264 0.168 250.110245 26.082001 250.125275 0.156 251.081772 0.193 251.118286 0.205 258.078857 0.235 259.086731 0.433 259.122955 0.192 260.094604 4.243 261.102448 13.824 262.110291 8.292 263.118134 3.919 264.126129 0.637 265.107422 0.149 265.112305 0.209 265.117035 0.634 265.120361 0.531 265.133728 100.0 265.147156 0.364 265.150482 0.719 265.15509 0.259 275.118286 9.064 276.126099 0.232 277.111084 0.151 277.116089 0.446 277.119415 0.277 277.133881 58.835999 277.147949 0.254 277.151733 0.3 277.156799 0.152 308.176056 16.697001 END IONS BEGIN IONS TITLE=CCMSLIB00010142257 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142257 SCANS=12533 44.049362 25.51 61.010414 0.849 62.018314 0.841 63.997604 0.995 69.069687 3.714 74.930977 0.785 79.020996 5.146 91.053947 1.515 97.03933 2.175 109.039452 0.985 123.055183 0.762 129.069748 0.894 141.06958 3.633 150.078629 0.786 153.069702 1.842 153.958893 0.769 154.077362 3.607 155.08519 1.1 165.06987 1.591 166.077805 1.185 167.085388 1.168 169.076492 0.821 169.101105 3.726 173.524994 0.948 181.101257 0.982 206.084137 1.843 207.092026 1.697 208.098389 0.866 211.086899 1.269 212.094437 1.393 219.092804 1.139 221.070892 2.378 221.107742 3.574 222.115494 1.098 232.099716 1.568 233.07132 2.407 233.107315 2.217 234.078857 5.626 234.11499 2.143 235.086761 7.486 236.094467 4.022 237.102875 1.185 247.086655 2.242 247.123367 1.344 248.094437 0.808 249.102371 14.559 250.110229 20.51 260.094513 3.966 261.102539 19.534 262.110291 8.266 263.118195 4.529 264.126495 0.884 265.133881 100.0 275.1185 7.172 277.133942 65.698997 308.176056 39.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010142258 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142258 SCANS=12534 44.049358 100.0 61.010414 3.328 62.018314 3.298 63.997604 3.901 69.069489 4.24 74.930977 3.075 79.020889 11.784 91.053947 5.937 97.03933 8.524 109.039452 3.863 123.055183 2.987 129.069748 3.505 141.06958 14.243 150.078629 3.083 153.069702 7.22 153.958893 3.013 154.077362 14.139 155.08519 4.312 165.06987 6.235 166.077805 4.645 167.085388 4.579 169.076492 3.218 169.101105 14.607 173.524429 3.466 181.101257 3.848 206.084137 7.227 207.092026 6.652 208.098389 3.395 211.086777 4.975 212.094437 5.461 219.092804 4.465 221.070892 9.321 221.107742 14.01 222.115494 4.304 232.099716 6.147 233.07132 9.434 233.107315 8.689 234.078857 22.052999 234.11499 8.402 235.086761 29.346001 236.094467 15.767 237.102875 4.645 247.086655 8.789 247.123367 5.27 248.094437 3.168 249.102371 57.073002 250.110199 80.403 260.094513 15.545 261.102539 76.575996 262.11026 32.402 263.118195 17.753 264.126709 3.465 265.133728 55.898998 275.118469 28.115999 277.133881 25.872999 END IONS BEGIN IONS TITLE=CCMSLIB00010142259 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142259 SCANS=12535 44.049332 8.965 69.069595 2.717 79.020882 4.515 173.524643 0.75 211.088074 0.775 250.110626 1.41 262.110504 1.623 264.126282 0.864 265.134033 100.0 275.118622 1.557 277.134094 65.698997 308.176605 5.287 END IONS BEGIN IONS TITLE=CCMSLIB00010142260 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142260 SCANS=12536 44.04953 2.831 69.069817 4.609 79.021164 6.386 173.525787 1.176 211.085907 0.971 265.133698 100.0 277.133759 54.140999 308.175995 49.155998 END IONS BEGIN IONS TITLE=CCMSLIB00010142261 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142261 SCANS=12537 44.049355 100.0 61.010414 3.328 62.018314 3.298 63.997604 3.901 69.069489 4.24 74.930977 3.075 79.020889 11.784 91.053947 5.937 97.03933 8.524 109.039452 3.863 123.055183 2.987 129.069748 3.505 141.06958 14.243 150.078629 3.083 153.069702 7.22 153.958893 3.013 154.077362 14.139 155.08519 4.312 165.06987 6.235 166.077805 4.645 167.085388 4.579 169.076492 3.218 169.101105 14.607 173.524429 3.466 181.101257 3.848 206.084137 7.227 207.092026 6.652 208.098389 3.395 211.086777 4.975 212.094437 5.461 219.092804 4.465 221.070892 9.321 221.107742 14.01 222.115494 4.304 232.099716 6.147 233.07132 9.434 233.107315 8.689 234.078857 22.052999 234.11499 8.402 235.0867 29.346001 236.094467 15.767 237.102875 4.645 247.086655 8.789 247.123367 5.27 248.094437 3.168 249.102356 57.073002 250.110168 80.403 260.094513 15.545 261.102509 76.575996 262.11026 32.402 263.118195 17.753 264.126709 3.465 265.133728 55.898998 275.118469 28.115999 277.133881 25.872999 END IONS BEGIN IONS TITLE=CCMSLIB00010142262 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142262 SCANS=12538 44.049332 8.965 69.069595 2.717 79.020882 4.515 211.088074 0.775 250.110626 1.41 262.110504 1.623 264.126282 0.864 265.134033 100.0 275.118622 1.557 277.134064 65.698997 308.176605 5.287 END IONS BEGIN IONS TITLE=CCMSLIB00010142263 PEPMASS=308.176 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=MCE-DRUG NAME=Alcaftadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1 INCHI=InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 INCHIAUX=MWTBKTRZPHJQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142263 SCANS=12539 44.04953 2.831 69.069817 4.609 79.021164 6.386 211.085907 0.971 265.133636 100.0 277.133698 54.140999 308.175934 49.155998 END IONS BEGIN IONS TITLE=CCMSLIB00010142264 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142264 SCANS=12540 41.038673 0.805 42.033913 2.797 43.017921 0.592 43.05431 0.161 44.049541 3.829 45.033588 0.051 51.022991 0.361 53.038631 0.638 55.054268 3.946 56.049519 0.262 57.033501 0.15 57.057316 0.108 58.065144 2.543 61.010555 0.192 62.01849 0.106 65.038597 0.139 66.046387 0.08 67.041618 0.063 67.05423 0.452 68.049484 0.465 69.069885 0.878 70.041328 0.07 70.065109 8.271 70.067375 0.094 71.049126 0.067 72.937103 0.243 74.060043 0.176 77.038567 0.345 79.021027 0.339 79.05423 2.143 80.049484 0.846 81.057297 0.881 81.069862 1.67 82.065132 0.727 83.049149 0.109 83.072891 0.298 84.08078 0.207 86.060013 0.898 91.054253 0.16 93.069916 0.107 94.065132 1.026 95.049133 0.423 95.07296 0.393 95.085579 0.124 96.073784 0.099 96.080765 6.73 97.064812 0.066 97.088646 0.063 98.060104 0.128 98.096436 2.115 105.03347 1.1 105.044746 0.08 107.072945 0.054 108.080795 0.442 109.088631 0.567 110.096489 0.117 111.08046 0.056 111.104294 0.062 112.075775 0.195 112.112068 0.161 113.083557 0.066 114.091408 0.081 122.096489 0.151 124.112061 5.546 125.11998 0.219 126.091385 0.1 127.099182 0.099 142.096405 0.277 142.101807 0.159 142.108597 0.068 142.112259 0.123 142.116516 0.661 142.122681 100.0 142.129211 0.732 142.132675 0.787 142.134918 0.086 142.138702 0.093 142.142868 0.336 142.148987 0.341 142.156555 0.161 149.715759 0.195 149.717972 0.061 168.925613 0.232 170.11792 0.245 173.5224 0.142 173.525436 0.158 173.528671 0.15 183.080795 0.293 186.936035 0.38 196.920242 0.115 197.910049 0.138 212.896896 0.103 228.929398 0.137 273.926758 0.524 352.19101 12.435 END IONS BEGIN IONS TITLE=CCMSLIB00010142265 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142265 SCANS=12541 42.033932 0.209 44.049446 0.607 58.065056 0.841 61.010555 0.399 62.01849 0.22 70.065025 2.12 79.021027 0.704 79.054169 0.265 81.069748 0.477 82.065201 0.238 83.072777 0.401 96.073784 0.205 96.080673 6.817 98.09639 0.582 105.033409 2.286 122.096573 0.235 124.112061 4.734 125.11998 0.454 142.096405 0.575 142.101807 0.33 142.122696 100.0 142.13266 1.635 142.142868 0.699 142.148987 0.708 142.156555 0.335 168.925613 0.482 170.11792 0.51 173.522507 0.295 173.52623 0.264 173.528671 0.312 183.080963 0.606 186.936035 0.79 196.920242 0.239 197.910049 0.286 212.896896 0.214 228.929398 0.284 273.926758 1.089 352.19101 25.836 END IONS BEGIN IONS TITLE=CCMSLIB00010142266 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142266 SCANS=12542 42.033932 0.209 44.049454 0.607 58.065052 0.841 61.010551 0.399 62.01849 0.22 70.065025 2.12 79.021027 0.621 79.054169 0.265 81.069748 0.477 82.065201 0.238 83.072792 0.401 96.073784 0.205 96.080681 6.817 98.09639 0.582 105.03344 2.286 122.096573 0.235 124.112122 2.833 125.120018 0.281 142.096313 0.575 142.101807 0.33 142.122711 100.0 142.132523 1.635 142.142944 0.699 142.148956 0.708 142.156525 0.335 168.925613 0.482 170.117645 0.23 173.522507 0.295 183.081146 0.461 186.935928 0.79 196.920242 0.239 212.896896 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010142267 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142267 SCANS=12543 79.02095 1.036 124.11171 2.46 142.122269 26.781 173.52623 1.021 228.929398 1.1 273.926758 4.213 352.190918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142268 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142268 SCANS=12544 44.049431 0.281 58.06506 0.348 61.010559 0.236 70.065033 0.502 79.021049 0.739 83.072754 0.265 96.080666 4.365 105.033287 0.539 124.112076 4.97 125.119957 0.477 142.096497 0.526 142.122696 100.0 142.132828 1.504 142.142776 0.728 142.149033 0.722 142.156601 0.345 168.925613 0.297 170.118042 0.535 173.528671 0.327 183.080811 0.636 186.936249 0.389 197.910049 0.301 352.192047 2.35 END IONS BEGIN IONS TITLE=CCMSLIB00010142269 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142269 SCANS=12545 42.033932 0.209 44.049454 0.607 58.065052 0.841 61.01054 0.314 62.01849 0.22 70.065041 2.12 79.021126 0.621 79.054169 0.265 81.069748 0.477 82.065201 0.238 83.072792 0.401 96.073784 0.205 96.080696 6.817 98.09639 0.582 105.033455 2.286 122.096573 0.235 124.112144 2.833 125.120018 0.281 142.096313 0.575 142.101807 0.33 142.122726 100.0 142.132523 1.635 142.142944 0.699 142.148956 0.708 142.156525 0.335 168.925583 0.482 170.117645 0.23 173.522507 0.295 183.081146 0.461 186.936203 0.525 212.896896 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010142270 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142270 SCANS=12546 79.021004 0.829 124.11171 2.46 142.122284 26.781 173.52623 1.021 273.926514 3.83 352.190918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142271 PEPMASS=352.191 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=MCE-DRUG NAME=clidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 INCHIAUX=HOOSGZJRQIVJSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142271 SCANS=12547 44.049431 0.281 58.06506 0.348 61.010559 0.236 70.065033 0.502 79.021049 0.735 83.072754 0.265 96.080658 4.365 105.033287 0.539 124.112068 4.97 125.119957 0.477 142.096497 0.526 142.122696 100.0 142.132828 1.504 142.142776 0.728 142.149033 0.722 142.156601 0.345 168.925735 0.297 170.118042 0.535 173.528671 0.327 183.080811 0.636 186.936478 0.296 197.910049 0.301 352.192017 2.35 END IONS BEGIN IONS TITLE=CCMSLIB00010142272 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142272 SCANS=12548 42.033928 0.506 44.049576 0.524 48.360729 1.552 48.363552 2.085 51.022938 0.321 56.049545 2.284 58.065186 0.789 72.044334 1.183 78.033806 0.998 80.049469 0.587 83.060364 2.684 92.049545 0.449 93.044731 1.647 94.065178 0.668 95.06041 0.445 104.036919 0.95 105.044762 0.537 106.039993 1.53 106.065193 0.592 107.047874 0.316 107.06041 1.045 108.068237 0.602 108.080833 0.379 118.052536 0.403 119.06041 1.475 119.085121 0.918 120.055649 0.904 120.068268 2.22 121.076096 1.03 122.083893 0.657 123.055283 2.711 125.07093 0.452 132.055649 2.091 132.068344 0.384 133.07608 2.209 134.07132 2.277 135.079147 4.313 135.091736 1.951 136.087051 0.555 137.07103 0.532 145.076019 0.482 146.071335 2.493 147.066452 0.406 147.079239 0.671 149.705124 0.283 149.708664 0.319 149.710266 0.473 149.712646 0.934 149.715683 2.078 149.718155 1.43 149.721115 0.453 149.724304 0.334 150.066406 0.318 156.055511 0.424 161.082245 1.616 162.102783 2.322 173.521576 0.946 173.524261 1.183 173.526825 1.154 180.113327 7.935 181.051071 0.488 182.058884 2.187 183.066711 1.31 189.113678 9.19 195.066742 0.51 196.061859 0.387 196.074646 0.363 197.082291 0.472 207.124359 1.463 208.062042 1.144 209.069839 3.939 210.077682 6.385 212.093109 0.92 222.077744 0.85 223.085571 0.808 224.093338 1.752 225.101181 2.885 236.08078 1.969 236.093323 0.537 237.088638 9.443 238.096619 1.13 239.080307 0.698 239.104706 1.411 241.05957 0.53 251.104263 5.288 252.112015 78.158997 253.083496 1.184 258.098877 1.22 265.120667 0.807 267.099243 18.783001 267.134033 0.882 294.146698 100.0 309.13382 25.851999 322.096802 0.675 322.141174 53.193001 340.151611 86.929001 367.198883 17.240999 435.261749 91.848999 END IONS BEGIN IONS TITLE=CCMSLIB00010142273 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142273 SCANS=12549 48.360729 1.552 48.363552 2.085 56.04958 0.938 58.065178 0.789 72.044334 1.183 83.060326 2.684 119.085121 0.918 134.071381 0.953 149.717148 0.698 162.102921 2.322 173.521271 0.946 173.527802 1.154 180.113373 7.935 189.113708 9.19 207.124359 1.463 212.092621 0.92 237.089264 0.755 238.096695 1.13 239.104965 1.411 251.104965 1.874 252.112183 78.158997 258.098877 1.22 265.120667 0.807 267.099274 18.783001 267.132782 0.882 294.146729 100.0 309.13385 25.851999 322.096802 0.675 322.141174 53.193001 340.151611 86.929001 367.198883 17.240999 435.261749 91.848999 END IONS BEGIN IONS TITLE=CCMSLIB00010142274 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142274 SCANS=12550 56.04958 0.938 58.065178 0.789 72.044334 1.183 83.060326 2.684 134.071381 0.953 162.102921 2.322 173.527252 1.154 180.113373 7.935 189.11377 9.19 207.124359 1.463 212.092621 0.92 237.089264 0.755 238.096695 1.13 239.104965 1.411 251.104965 1.874 252.112198 78.158997 258.098877 1.22 265.120667 0.807 267.099365 18.783001 267.132782 0.882 294.146881 100.0 309.134033 25.851999 322.096802 0.675 322.141785 25.643999 340.1521 39.929001 367.199341 0.958 END IONS BEGIN IONS TITLE=CCMSLIB00010142275 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142275 SCANS=12551 48.360729 1.69 48.363552 2.27 119.084892 0.999 149.717148 0.76 173.528564 0.908 340.151611 0.979 367.199707 2.786 435.261841 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142276 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142276 SCANS=12552 119.085373 0.972 173.521271 1.088 189.112854 0.745 252.111786 5.234 267.098083 1.432 294.14621 35.229 309.13324 9.161 322.140869 61.191002 340.151367 100.0 367.19873 19.834 435.261169 13.739 END IONS BEGIN IONS TITLE=CCMSLIB00010142277 PEPMASS=231.186 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=MCE-DRUG NAME=Iadademstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 INCHI=InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=ALHBJBCQLJZYON-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142277 SCANS=12553 41.038692 4.324 42.033913 0.093 43.041866 0.034 44.049583 0.154 45.033516 0.023 51.023003 0.189 53.013584 0.023 53.038643 6.815 55.054295 2.973 56.049511 13.308 56.051613 0.06 56.054344 0.091 57.057358 0.029 57.934799 0.586 61.010628 0.05 62.015099 0.034 62.01852 0.054 63.022934 1.212 65.038582 1.325 66.046448 0.98 69.057327 0.03 70.065224 0.042 74.930855 0.603 74.937523 0.298 75.022919 0.134 75.945374 0.026 77.038612 1.013 78.046394 0.038 79.049377 0.024 79.051544 0.053 79.054222 13.187 79.056335 0.198 79.05912 0.093 79.062477 0.088 81.059853 0.034 81.064728 0.038 81.069824 42.800999 81.072098 0.769 81.07476 0.444 81.078476 0.519 81.08078 0.313 81.084221 0.13 82.065147 0.039 87.022896 0.093 89.038567 1.71 91.054207 3.667 91.056778 0.045 91.061005 0.051 92.948189 0.024 95.049194 1.066 98.067192 0.022 98.07766 0.03 98.081902 0.026 98.08522 0.06 98.088783 0.156 98.096382 100.0 98.099327 1.382 98.102676 0.81 98.107903 0.816 98.111023 0.621 98.1157 0.245 98.119804 0.153 98.123688 0.085 98.126816 0.03 98.136124 0.023 102.046341 0.039 102.914688 0.115 104.930328 0.179 105.044868 0.123 105.069832 0.031 110.096382 0.034 114.046432 0.042 115.045471 0.025 115.05423 8.082 115.056274 0.111 115.058975 0.075 115.061806 0.062 116.062035 0.153 116.070587 0.054 117.064941 0.067 117.069862 11.397 117.071945 0.111 117.074577 0.079 117.077827 0.065 119.917358 0.036 122.940918 0.137 137.92804 0.169 149.713959 0.059 149.716171 0.098 152.944855 0.213 152.951324 0.37 170.955948 0.129 173.522888 0.045 214.146988 0.058 214.159378 8.149 214.171112 0.037 231.186356 3.237 END IONS BEGIN IONS TITLE=CCMSLIB00010142278 PEPMASS=231.186 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=MCE-DRUG NAME=Iadademstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 INCHI=InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=ALHBJBCQLJZYON-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142278 SCANS=12554 41.03867 0.178 42.033863 0.085 53.038502 1.144 55.054153 0.527 56.049393 6.809 56.054344 0.131 57.934673 0.09 62.01852 0.077 65.038467 0.317 66.046303 0.135 74.930748 0.329 79.054092 7.475 79.05912 0.133 79.062477 0.127 81.069717 48.325001 81.074852 0.638 81.078438 0.746 81.08078 0.449 81.084221 0.187 91.0541 2.419 91.061005 0.074 95.049042 0.222 98.088249 0.225 98.096275 100.0 98.102821 1.164 98.107834 1.173 98.111023 0.892 98.115646 0.352 98.119804 0.219 98.124039 0.122 115.054176 5.365 115.061806 0.089 116.061951 0.162 117.069847 7.239 117.077827 0.093 122.94091 0.071 137.928024 0.137 152.951157 0.428 170.956375 0.183 214.159729 4.03 231.186356 4.652 END IONS BEGIN IONS TITLE=CCMSLIB00010142279 PEPMASS=231.186 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=MCE-DRUG NAME=Iadademstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 INCHI=InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=ALHBJBCQLJZYON-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142279 SCANS=12555 41.03867 0.369 42.033863 0.176 53.038502 2.367 55.054153 1.09 56.049385 14.089 56.052776 0.2 56.054344 0.271 57.934673 0.186 65.038467 0.655 66.046303 0.279 74.930748 0.681 79.054092 15.469 79.05912 0.276 79.062477 0.262 81.06971 100.0 81.074844 1.32 81.078438 1.543 81.08078 0.929 81.084221 0.387 91.0541 5.006 91.061005 0.153 95.049042 0.46 98.096321 42.091999 98.102814 0.568 98.107872 0.474 98.111015 0.369 115.054176 11.101 115.061806 0.184 116.061951 0.335 117.069839 14.98 117.077827 0.192 122.94091 0.147 137.928024 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010142280 PEPMASS=231.186 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=MCE-DRUG NAME=Iadademstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 INCHI=InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=ALHBJBCQLJZYON-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142280 SCANS=12556 56.049522 0.195 81.069717 4.098 98.088219 0.225 98.096252 100.0 98.102814 1.164 98.107819 1.173 98.111053 0.892 98.115593 0.352 98.119804 0.219 98.123909 0.107 117.069839 2.919 152.951233 0.428 170.956406 0.183 214.159698 4.03 231.186325 4.652 END IONS BEGIN IONS TITLE=CCMSLIB00010142281 PEPMASS=231.186 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=MCE-DRUG NAME=Iadademstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 INCHI=InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=ALHBJBCQLJZYON-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142281 SCANS=12557 56.049446 0.498 62.01852 0.098 79.054108 0.158 81.06974 8.591 81.074921 0.092 98.088287 0.279 98.096291 100.0 98.102837 1.261 98.107849 1.355 98.110985 0.823 98.115707 0.371 98.124153 0.154 117.069862 5.271 152.951065 0.384 170.956329 0.18 214.15976 3.127 231.186493 1.178 END IONS BEGIN IONS TITLE=CCMSLIB00010142282 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Quinoline-2-carboxylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2ccccc2cc1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142282 SCANS=12558 41.038628 0.064 42.033905 0.075 43.512276 0.082 43.51466 0.114 50.015179 0.54 51.02298 16.441999 51.025246 0.06 52.018238 0.224 53.002247 0.141 53.038616 0.773 55.01791 0.062 61.007355 0.04 63.022938 0.142 65.038551 3.295 67.054192 0.07 74.015121 0.662 75.020393 0.126 75.022926 27.014999 75.025398 0.246 76.018181 1.171 76.030754 0.07 77.035927 0.046 77.038582 10.458 77.040741 0.169 78.033829 0.072 81.033539 0.049 88.018173 0.127 89.038536 0.068 90.046486 0.055 91.054222 6.842 91.05687 0.08 92.049469 0.302 95.045555 0.053 95.049149 11.776 95.052261 0.13 99.022964 0.066 100.018173 0.131 100.030754 0.09 101.03862 5.448 101.042557 0.048 102.033852 2.538 102.03595 0.039 102.046448 0.071 103.054321 0.043 105.033524 0.041 105.044746 1.609 111.043983 0.096 117.05735 0.222 118.065193 0.083 119.044136 0.043 119.049187 10.081 119.051254 0.089 119.054222 0.076 120.044434 1.797 127.041702 0.674 128.039383 0.074 128.043854 0.336 128.049454 60.944 128.051682 0.675 128.054535 0.514 128.058167 0.619 128.062302 0.055 128.07164 0.454 128.078369 0.161 128.083801 0.082 129.039093 0.051 129.044754 8.198 129.050415 0.062 130.037247 0.033 130.040054 1.868 145.052109 0.047 146.037476 0.032 146.039642 0.039 146.041702 0.031 146.046661 0.091 146.050858 0.252 146.053207 0.562 146.060013 100.0 146.066849 0.806 146.070465 0.859 146.073853 0.084 146.081146 0.45 146.087326 0.419 146.095184 0.192 146.102951 0.105 147.064011 0.042 148.064301 0.32 149.715851 0.106 156.044586 0.244 169.076431 0.101 174.019379 0.179 174.055145 52.688 174.090866 0.346 174.100876 0.136 174.128067 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010142283 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Quinoline-2-carboxylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2ccccc2cc1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142283 SCANS=12559 43.512276 0.137 43.51466 0.19 51.022892 0.466 53.038456 0.428 75.022842 0.724 77.038452 0.859 91.054039 5.526 95.048958 6.575 101.038528 0.949 105.044563 1.143 119.049072 6.454 120.044327 0.444 127.041588 0.281 128.049362 92.085999 128.058563 1.03 128.07164 0.755 128.078369 0.268 128.083801 0.137 129.044632 6.815 130.040131 0.492 146.059998 100.0 146.070541 1.43 146.081192 0.75 146.087418 0.698 146.095184 0.32 146.102951 0.175 148.064392 0.206 156.044586 0.407 169.076431 0.169 174.019379 0.298 174.055145 87.735001 174.090866 0.575 174.100876 0.227 174.128067 0.24 END IONS BEGIN IONS TITLE=CCMSLIB00010142284 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Quinoline-2-carboxylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2ccccc2cc1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142284 SCANS=12560 51.022892 0.506 53.038456 0.464 75.022842 0.786 77.038452 0.933 91.054039 6.001 95.048958 7.14 101.038528 1.031 105.044563 1.241 119.049072 7.009 120.044327 0.482 127.041588 0.306 128.049347 100.0 128.058563 1.119 128.07164 0.82 128.078369 0.291 128.083801 0.148 129.044632 7.401 130.040131 0.534 146.060043 45.912998 146.070572 0.627 146.087402 0.352 169.076431 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010142285 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Quinoline-2-carboxylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2ccccc2cc1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142285 SCANS=12561 43.512276 0.156 43.514706 0.217 128.049789 1.287 146.059982 76.737999 146.070587 0.962 146.087479 0.592 146.095108 0.265 148.064484 0.2 156.044479 0.443 174.05513 100.0 174.090851 0.656 174.100876 0.259 174.128403 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010142286 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Quinoline-2-carboxylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2ccccc2cc1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142286 SCANS=12562 43.514587 0.121 128.049591 1.921 146.059982 100.0 146.070511 1.43 146.081192 0.75 146.087387 0.698 146.095245 0.32 146.102951 0.175 148.064301 0.206 156.044693 0.407 174.019379 0.298 174.055161 48.625999 174.090881 0.289 174.127777 0.24 END IONS BEGIN IONS TITLE=CCMSLIB00010142292 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142292 SCANS=12568 40.018253 0.183 42.03389 0.084 43.017773 0.263 45.033436 0.22 46.995037 0.131 52.018211 1.025 53.002235 0.074 54.033855 0.589 55.017857 1.869 55.029099 0.075 56.049519 0.05 57.033333 0.71 61.010601 0.246 61.028233 0.144 62.01849 0.054 63.997707 0.583 64.018158 22.204 64.020691 0.102 65.993576 0.054 66.033791 0.341 67.029053 0.425 67.041588 0.12 69.033287 0.308 71.012497 0.275 73.028198 0.248 76.018196 0.144 79.021088 1.216 81.016937 0.099 81.044693 3.222 82.028709 2.019 84.044365 0.1 85.028191 0.172 91.029053 6.626 91.031639 0.093 93.044716 0.409 94.039978 0.07 105.044708 0.111 107.047867 0.105 108.05558 0.735 109.039642 0.097 111.055283 0.098 112.050552 0.068 115.038971 0.133 118.034904 0.146 118.03994 26.931 118.042526 0.288 118.04628 0.092 126.06617 0.1 133.049469 0.129 134.058868 0.061 135.048309 0.074 135.055298 0.124 135.059967 0.271 135.066437 100.0 135.068909 0.756 135.072266 0.756 135.076355 0.656 135.079239 0.051 135.08284 0.09 135.0849 0.457 135.090363 0.354 135.097137 0.113 136.050522 28.777 136.052902 0.141 136.056137 0.215 144.947052 0.757 149.716492 0.142 173.527466 0.101 173.529861 0.097 188.936996 0.381 206.946487 0.135 267.109253 9.18 END IONS BEGIN IONS TITLE=CCMSLIB00010142293 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142293 SCANS=12569 43.017773 0.588 45.033436 0.492 55.017719 1.111 57.033333 1.584 61.010563 0.246 61.028233 0.322 69.033287 0.688 71.012497 0.615 73.028198 0.553 79.020996 1.374 85.028191 0.383 115.038971 0.297 118.039886 0.809 133.049469 0.288 135.06633 100.0 135.076477 1.465 135.0849 1.021 135.090363 0.792 135.097137 0.253 136.050491 4.803 144.947021 1.69 173.527466 0.225 173.529861 0.217 188.936996 0.852 206.946487 0.302 267.109253 20.499001 END IONS BEGIN IONS TITLE=CCMSLIB00010142294 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142294 SCANS=12570 43.017773 0.661 45.033436 0.553 55.017735 1.25 57.033333 1.782 61.010563 0.277 61.028233 0.363 69.033287 0.774 71.012497 0.691 73.028206 0.622 79.020973 1.545 85.028275 0.431 118.039886 0.91 135.066391 100.0 135.076187 1.591 135.090607 0.728 136.050491 5.4 144.946793 0.46 173.529861 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010142295 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142295 SCANS=12571 55.017662 0.328 57.033337 0.664 73.028191 0.35 79.021118 0.218 85.028107 0.381 115.038971 0.297 133.049469 0.288 135.066376 100.0 135.076202 1.465 135.090424 0.792 135.097137 0.253 144.947113 1.69 173.527466 0.225 188.937119 0.28 267.109558 2.296 END IONS BEGIN IONS TITLE=CCMSLIB00010142296 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142296 SCANS=12572 135.066208 100.0 135.077118 1.619 135.0849 1.333 135.090073 0.902 144.946945 1.025 188.936966 1.112 206.946487 0.395 267.109222 26.761 END IONS BEGIN IONS TITLE=CCMSLIB00010142297 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142297 SCANS=12573 43.017765 0.661 45.033424 0.553 55.017735 1.25 57.033352 1.782 61.028233 0.363 69.033249 0.774 71.012535 0.691 73.028206 0.622 85.028275 0.431 118.039886 0.91 135.066391 100.0 135.076187 1.591 135.090607 0.728 136.050476 5.4 END IONS BEGIN IONS TITLE=CCMSLIB00010142298 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142298 SCANS=12574 55.017651 0.328 57.033302 0.664 73.028191 0.35 85.028122 0.381 115.038971 0.297 133.049469 0.288 135.066376 100.0 135.076202 1.465 135.090424 0.792 135.097137 0.253 267.109619 2.296 END IONS BEGIN IONS TITLE=CCMSLIB00010142299 PEPMASS=267.109 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=MCE-DRUG NAME=3-DEAZAADENOSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 INCHIAUX=DBZQFUNLCALWDY-PNHWDRBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142299 SCANS=12575 135.066238 100.0 135.077148 1.619 135.08493 1.333 135.090073 0.902 267.109253 26.761 END IONS BEGIN IONS TITLE=CCMSLIB00010142300 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142300 SCANS=12576 40.018257 0.209 41.026073 0.076 41.038677 0.832 42.033909 0.239 42.350498 0.178 44.049576 1.392 46.270279 0.097 49.270473 0.118 50.015221 0.071 51.022972 0.353 52.018208 0.918 52.030769 0.087 53.02602 2.103 53.038612 0.304 53.278568 0.224 54.033855 0.628 55.017849 0.44 55.041653 0.399 55.054314 0.221 56.049522 0.886 62.015121 0.082 63.022919 1.188 64.018166 10.714 65.026009 0.167 65.038582 0.565 66.033821 0.486 66.046394 0.092 67.029076 0.102 67.041649 1.222 67.054283 0.105 68.036919 0.064 68.0495 0.28 69.044678 0.615 69.069885 1.031 70.065117 0.06 75.022919 0.107 76.018188 0.18 76.030731 0.16 77.025955 0.161 77.038567 0.378 78.033813 1.013 79.02906 0.231 79.041634 0.69 79.054253 0.584 80.036842 1.576 80.049461 0.688 81.044708 1.107 81.069817 0.059 82.028717 1.966 84.044357 0.087 87.010307 0.079 87.022896 0.19 88.018127 0.52 88.030731 0.081 89.038574 0.586 90.033813 0.878 91.029068 1.865 91.041611 0.094 91.054276 0.272 92.036896 1.463 92.049469 0.568 93.044731 0.681 93.057289 0.328 93.069885 0.153 94.065178 0.286 95.049133 0.393 95.072975 0.077 96.044365 1.109 97.039703 0.159 98.096367 0.451 100.018143 0.106 102.033875 0.155 103.029083 0.382 103.041634 0.741 104.036888 0.229 104.049454 1.791 105.044724 3.58 105.057327 0.076 106.039948 0.241 106.052467 0.081 107.047745 7.683 107.06044 0.188 107.072906 0.07 108.044418 0.074 108.055595 0.577 109.03949 0.062 110.060036 0.254 111.055367 0.063 112.112 0.222 113.025986 0.108 114.033821 3.081 115.041656 0.141 116.049469 1.144 117.032265 0.06 117.044708 2.452 117.057259 0.089 118.032097 0.055 118.034889 0.1 118.039955 16.502001 118.04409 0.21 118.052528 0.451 119.047813 3.07 119.060364 0.125 120.044357 0.153 120.055687 0.126 121.039635 0.282 122.096375 0.224 128.036835 0.109 129.044724 1.033 130.039978 0.32 130.052567 0.908 131.047897 0.146 131.060394 3.167 132.044388 0.373 132.055649 1.713 133.050842 0.102 133.063385 0.081 133.075943 0.122 134.034882 0.451 134.058716 9.814 134.061157 0.129 135.055298 0.417 135.066483 5.325 135.069061 0.073 136.050552 6.433 136.053757 0.072 139.029083 0.074 140.03688 0.158 140.049484 0.104 141.044724 3.317 142.039978 0.177 142.052582 0.53 143.047913 0.153 143.060364 1.44 144.055634 2.411 145.039597 0.069 145.050888 3.046 145.063461 0.125 146.071335 0.113 147.055267 0.078 147.066605 0.489 149.705444 0.118 149.708939 0.11 149.712524 0.157 149.715652 0.29 149.717865 0.168 149.719131 0.155 149.724106 0.112 149.726547 0.118 153.044769 0.181 154.039948 0.142 155.047836 0.142 155.060333 0.081 156.055618 1.568 157.050949 0.429 157.063477 6.788 157.075989 0.146 158.058777 0.726 158.063553 0.146 158.071289 26.555 158.078949 0.21 159.055313 2.422 159.058624 0.108 159.066544 18.343 159.074097 0.133 161.07103 0.238 167.047913 0.571 168.055695 3.22 169.050949 0.117 169.063553 0.502 169.07608 0.101 170.058792 0.096 170.071396 3.527 171.055405 0.073 171.057983 0.136 171.062042 0.06 171.066635 25.033001 171.074203 0.118 171.079193 0.396 172.074493 2.652 172.087112 0.227 173.082321 0.547 173.522629 0.194 173.524841 0.194 173.526794 0.156 180.055771 0.304 181.051041 0.11 181.063629 0.167 182.058868 0.346 182.071518 0.069 183.066788 0.356 184.074554 1.297 184.087112 0.284 185.045944 0.233 185.063141 0.122 185.069656 0.075 185.072495 0.252 185.074722 0.178 185.077225 0.08 185.082321 37.589001 185.092133 0.188 185.094879 0.086 185.100113 0.055 186.066299 1.119 186.09024 0.305 186.102646 0.105 194.058792 0.45 194.071381 0.303 195.055984 0.135 195.058075 0.078 195.066589 22.386999 195.072052 0.069 195.074661 0.1 195.077209 0.145 195.079987 0.055 196.069153 0.062 196.074417 12.487 196.086868 0.693 197.068222 0.12 197.071548 0.281 197.073914 0.274 197.078156 0.082 197.082245 49.048 197.090805 0.21 197.093109 0.349 197.095596 0.113 198.07756 0.197 198.090118 6.728 198.095825 0.062 199.061462 0.088 199.085403 0.103 199.097961 0.935 200.093369 0.55 208.062027 0.075 209.082443 0.494 210.090225 0.369 210.102859 0.104 211.098068 7.32 212.105911 1.629 213.089081 0.117 213.094696 0.133 213.097977 0.344 213.101593 0.411 213.104141 0.746 213.113663 100.0 213.123032 0.115 213.12587 0.862 213.129166 0.139 213.137955 0.115 213.142502 0.063 221.082275 0.072 223.097931 0.062 225.113739 0.092 226.07251 1.048 226.121735 0.112 227.129395 17.719999 227.142746 0.102 234.07782 0.062 239.129181 0.209 256.139954 0.172 256.143005 0.111 256.155853 26.497 256.168152 0.178 256.17157 0.125 256.1763 0.061 282.135803 0.242 381.164856 8.818 END IONS BEGIN IONS TITLE=CCMSLIB00010142301 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142301 SCANS=12577 42.350498 0.971 44.049549 3.196 56.0495 1.016 98.096336 2.463 112.111855 0.883 122.096245 0.815 135.066544 1.176 136.050415 0.774 147.066696 1.104 159.066635 6.533 171.066757 8.662 172.07431 1.994 173.081985 1.068 173.521729 1.06 173.526871 0.855 185.063141 0.668 185.082443 25.92 186.090363 1.008 197.08252 1.209 198.090363 1.487 200.093536 2.585 211.098221 1.046 213.089752 0.641 213.113846 62.512001 213.137955 0.626 226.071762 0.692 226.074524 0.67 227.129486 11.724 239.129059 1.139 256.155975 100.0 282.135803 1.323 381.164856 48.18 END IONS BEGIN IONS TITLE=CCMSLIB00010142302 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142302 SCANS=12578 44.049549 5.113 56.0495 1.625 98.096298 3.94 112.111855 1.412 122.096245 1.304 135.066544 1.881 136.050415 1.238 147.066696 1.766 159.066605 10.451 171.066788 13.856 172.07431 3.189 173.081985 1.709 173.521103 1.696 185.063141 1.068 185.082413 41.464001 186.090363 1.612 197.08252 1.934 198.090363 2.379 200.093399 4.135 211.098221 1.674 213.089752 1.025 213.113861 100.0 213.137955 1.001 226.071762 1.108 227.129471 18.754999 239.128647 1.626 256.155975 58.490002 END IONS BEGIN IONS TITLE=CCMSLIB00010142303 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142303 SCANS=12579 42.350498 2.016 173.527237 1.774 256.155853 20.007999 282.136383 1.976 381.164886 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142304 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142304 SCANS=12580 98.09639 1.75 159.066696 3.48 171.066727 5.797 173.522461 0.93 173.526474 0.769 185.082504 10.05 200.093826 1.23 213.113846 17.354 226.074524 0.67 227.129517 6.892 239.12941 1.139 256.155975 100.0 282.135406 1.323 381.16449 2.585 END IONS BEGIN IONS TITLE=CCMSLIB00010142305 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142305 SCANS=12581 44.049591 5.113 56.0495 1.625 98.096405 3.94 112.111855 1.412 122.096245 1.304 135.066727 1.881 136.050415 1.238 147.066696 1.766 159.066681 10.451 171.066864 13.856 172.07431 3.189 173.081985 1.709 173.521027 1.531 185.063141 1.068 185.08252 41.464001 186.09079 1.612 197.082596 1.934 198.090347 2.379 200.09346 4.135 211.098221 1.674 213.113922 100.0 226.071762 1.108 227.129547 18.754999 239.128647 1.626 256.156006 58.490002 END IONS BEGIN IONS TITLE=CCMSLIB00010142306 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142306 SCANS=12582 42.350498 2.016 256.156006 20.007999 282.136383 1.976 381.164917 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142307 PEPMASS=381.165 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=MCE-DRUG NAME=Upadacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12 INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 INCHIAUX=WYQFJHHDOKWSHR-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142307 SCANS=12583 98.096626 1.75 159.066864 3.48 171.066895 5.797 173.526474 0.769 185.082703 10.05 200.093826 1.23 213.113953 17.354 226.074524 0.67 227.129669 6.892 239.129532 1.139 256.156036 100.0 282.13562 1.323 381.164124 2.585 END IONS BEGIN IONS TITLE=CCMSLIB00010142316 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142316 SCANS=12592 41.038467 6.143 42.009857 0.207 42.03371 1.136 43.017723 1.271 43.054096 5.68 43.056274 0.171 44.012962 2.507 44.049347 0.51 45.033356 0.783 51.022713 0.234 53.013268 0.31 53.038368 1.558 54.033623 0.957 55.014069 0.466 55.017624 69.098999 55.020721 2.234 55.023926 0.691 55.041481 0.331 56.049263 2.261 57.033298 0.435 57.057083 0.399 57.069637 1.901 58.028515 0.379 58.064896 0.44 59.036396 0.183 60.044128 3.912 68.049164 15.77 68.053345 0.374 68.055527 0.283 69.033165 2.804 70.064812 0.229 72.044075 2.559 73.028091 1.018 78.033501 0.414 84.044083 0.79 85.051865 0.653 85.100815 1.181 86.059708 82.216003 86.065498 1.837 86.069122 1.383 86.071823 0.832 86.075569 0.347 87.043884 0.19 96.04409 6.732 97.02813 1.725 114.054657 100.0 114.063164 1.191 114.06916 1.354 114.073212 0.871 114.079041 0.367 114.084152 0.234 115.03875 2.924 132.065308 9.67 216.159637 23.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010142317 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142317 SCANS=12593 41.038456 6.143 43.0177 0.522 43.054092 5.68 43.056274 0.171 44.012939 1.26 44.049355 0.422 45.033325 0.338 53.038342 1.558 54.033581 0.605 55.017597 19.974001 55.020741 0.654 55.02401 0.231 56.049236 0.953 57.069637 1.901 58.064869 0.369 60.044113 1.823 68.049118 12.0 68.055496 0.219 69.033119 2.187 72.044052 2.197 73.028084 0.748 78.033463 0.168 84.044075 0.432 85.100815 1.181 86.059669 31.448 86.065582 0.804 86.069031 0.544 86.071861 0.292 96.044029 2.342 97.028069 0.864 114.054619 100.0 114.06311 1.191 114.06916 1.354 114.073044 0.871 114.079041 0.367 114.084152 0.234 115.038712 2.924 132.065308 9.67 216.159637 23.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010142318 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142318 SCANS=12594 41.038452 27.531 43.0177 2.338 43.054092 25.457001 43.056274 0.768 44.012939 5.648 44.049355 1.892 45.033325 1.516 53.038342 6.983 54.033581 2.714 55.01759 89.513 55.020741 2.932 55.022274 1.966 55.02401 1.036 56.049236 4.27 57.069633 8.519 58.064869 1.652 60.044094 8.169 68.049118 53.779999 68.055496 0.981 69.033119 9.8 72.044037 9.848 73.028084 3.351 78.033463 0.755 84.044075 1.938 86.059662 100.0 86.065559 2.22 86.069023 1.687 86.07206 1.011 96.044037 10.498 97.028053 3.874 114.054688 11.095 115.03862 1.08 END IONS BEGIN IONS TITLE=CCMSLIB00010142319 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142319 SCANS=12595 41.038483 0.366 43.054115 0.467 55.017826 0.458 57.069672 0.468 68.049141 0.398 72.044067 0.323 85.100845 0.862 86.059692 18.195 86.065575 0.379 86.069084 0.33 96.043907 0.437 114.054619 100.0 114.063072 1.034 114.069191 1.354 114.07299 0.871 114.079025 0.367 114.084152 0.234 115.038696 2.924 132.065308 9.67 216.159622 23.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010142320 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142320 SCANS=12596 41.038479 0.509 43.054077 0.569 55.017715 0.823 57.06963 1.128 60.0443 0.202 68.049088 0.837 72.044113 0.617 85.100792 1.32 86.059669 35.153 86.065598 0.899 86.069 0.609 86.071709 0.326 96.044067 0.804 97.028114 0.307 114.054619 100.0 114.063141 1.331 114.06913 1.357 114.073105 0.855 114.079063 0.38 115.038742 2.821 132.065308 8.111 216.159729 7.135 END IONS BEGIN IONS TITLE=CCMSLIB00010142321 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142321 SCANS=12597 41.038586 0.607 43.017818 0.716 44.979279 18.825001 44.981548 0.597 51.02272 0.985 55.017754 1.598 63.022736 0.395 65.038277 4.903 68.978951 0.65 69.033234 0.773 77.038284 3.64 78.046082 1.296 79.054008 17.311001 81.986847 0.773 89.038254 2.305 90.046127 1.43 91.054001 23.554001 93.069687 1.422 95.048843 3.016 95.085526 0.661 97.010597 0.94 102.046196 1.289 103.053993 3.056 104.061798 3.175 105.033371 0.433 105.044464 0.693 105.069771 1.596 107.048973 6.715 108.002518 3.548 108.056778 0.604 109.010422 0.798 115.054001 1.919 116.062035 0.922 117.069695 7.232 118.041046 3.78 119.085419 20.32 121.010689 0.459 121.064857 0.992 122.072464 10.052 122.082909 0.418 123.015907 0.354 123.026154 12.882 123.03672 0.39 123.080238 2.235 128.061874 2.07 129.069702 4.37 129.080353 0.346 131.04895 8.15 132.056824 18.157 134.018234 6.934 135.08017 0.492 135.997711 1.001 137.041779 0.816 141.03685 5.288 144.056961 0.486 145.064713 1.875 146.072662 1.137 147.080338 38.896 147.091446 0.546 149.041916 1.496 149.709259 0.72 149.711792 1.169 149.714508 1.24 149.718216 0.62 149.720963 0.929 149.723572 0.411 149.727112 0.458 150.992416 0.576 151.007294 0.343 151.021133 97.198997 151.031586 1.781 151.035538 0.365 151.049728 0.792 151.075073 1.741 152.062012 0.714 153.036591 0.365 155.060928 0.371 157.064545 0.795 160.051697 0.517 161.005554 0.774 161.038498 0.401 162.013245 9.587 163.053925 1.131 165.070251 0.487 173.519897 0.454 173.523117 0.673 173.525452 0.532 173.529297 0.587 173.532211 0.389 174.067688 0.658 175.075424 77.271004 175.088882 0.428 175.111618 0.637 176.061798 0.77 177.018936 0.381 177.036911 21.266001 178.077682 1.629 181.101166 0.324 185.038696 0.424 187.054138 1.916 191.085373 1.348 194.07254 0.543 205.102493 0.429 206.108948 0.94 208.088974 0.44 209.096313 1.053 219.080704 0.531 223.11235 0.384 233.095703 0.46 234.104218 1.56 237.09166 0.854 251.106827 1.005 252.114639 3.847 253.104599 1.362 266.075256 0.4 281.099579 1.439 283.078064 0.41 284.087616 0.382 298.102264 3.027 299.030945 0.634 299.109985 100.0 299.171692 0.403 299.190338 0.71 385.146881 1.694 END IONS BEGIN IONS TITLE=CCMSLIB00010142322 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142322 SCANS=12598 44.979427 2.867 79.054146 2.851 91.054153 4.38 105.069923 0.499 107.049095 1.674 116.06208 0.487 117.069916 1.493 119.085564 8.741 122.072662 7.439 123.026329 4.547 123.080345 1.555 129.069885 2.369 131.049469 0.86 132.057114 3.7 137.041763 0.979 141.036911 2.733 145.065048 0.824 146.072739 1.364 147.080475 34.053001 149.042068 1.007 151.007294 0.411 151.021179 66.674004 151.035538 0.438 151.074905 0.708 157.065155 0.669 173.529907 0.576 173.532211 0.467 175.075531 45.223 177.037033 9.39 206.109268 1.102 209.096298 0.924 219.080414 0.602 234.10405 0.816 237.091599 0.795 251.106781 0.603 252.114532 3.067 253.105179 0.61 281.098877 0.985 283.078064 0.492 298.102173 3.536 299.031006 0.658 299.109955 100.0 385.146881 2.034 END IONS BEGIN IONS TITLE=CCMSLIB00010142323 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142323 SCANS=12599 44.979427 4.3 79.054146 4.275 91.054153 6.569 105.069923 0.748 107.049095 2.511 116.06208 0.731 117.069916 2.24 119.085564 13.11 122.072662 11.157 123.026329 6.82 123.080345 2.332 129.069885 3.554 131.049469 1.29 132.057114 5.549 137.041763 1.468 141.036911 4.099 145.065048 1.236 146.072739 2.046 147.080475 51.073002 149.042068 1.511 151.021194 100.0 151.074905 1.062 157.065155 1.003 173.529907 0.864 175.075562 67.825996 177.037033 14.084 206.109268 1.653 209.096298 1.386 219.080414 0.902 234.104065 1.225 237.091599 1.193 251.106964 0.879 252.114792 2.273 253.105072 0.788 281.099915 1.282 283.078064 0.738 299.109924 1.379 END IONS BEGIN IONS TITLE=CCMSLIB00010142324 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142324 SCANS=12600 147.080414 1.226 151.007294 0.452 151.021164 16.582001 151.035538 0.481 173.532211 0.514 175.075516 20.773001 177.037033 6.294 234.104019 0.407 251.106613 0.663 252.114395 3.373 253.10527 0.671 281.097992 1.084 298.102295 3.889 299.030914 0.608 299.109985 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142325 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142325 SCANS=12601 151.020905 1.939 175.075027 2.875 177.036911 0.816 298.10202 2.969 299.031097 0.658 299.109924 100.0 385.146881 2.034 END IONS BEGIN IONS TITLE=CCMSLIB00010142326 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142326 SCANS=12602 50.015095 1.382 51.022762 28.958 53.03838 2.609 75.022644 8.847 77.038254 36.278 89.038399 1.875 90.045776 1.425 93.056969 2.727 95.029076 1.49 95.048843 27.684999 97.044724 3.55 102.046097 3.793 103.053909 73.444 105.044449 6.334 108.04409 2.565 109.04451 3.625 113.039253 3.123 115.053879 2.651 117.057014 9.317 121.044601 2.442 123.035263 2.041 123.060135 100.0 123.069626 1.425 128.049026 1.433 129.044739 1.441 130.06488 8.043 131.048889 1.983 140.049255 1.776 145.075836 5.221 147.055069 1.509 149.706772 1.409 149.709396 2.162 149.71199 5.588 149.715866 3.274 149.717819 6.049 149.72084 2.047 155.060181 3.108 157.075592 4.102 158.083588 6.447 168.068512 2.743 169.076096 6.313 173.515152 1.364 173.517456 1.406 173.518845 2.403 173.520935 2.613 173.524567 2.883 173.527557 2.51 173.530945 2.099 182.071426 2.101 183.079117 1.347 184.087036 10.496 185.094818 39.675999 189.069717 1.885 195.078629 4.756 201.056686 1.607 209.081894 4.679 210.089951 7.173 211.074005 1.736 211.096954 1.452 223.098038 16.283001 229.076218 6.685 231.091614 3.656 258.102356 6.026 259.109741 1.83 272.105743 4.952 288.124847 2.61 299.116913 24.759001 300.124969 5.369 301.132843 3.434 312.125 3.216 313.131989 1.408 315.111847 2.02 316.120209 2.208 330.135559 4.218 361.146423 2.575 374.154449 2.75 378.102509 7.352 394.098389 2.232 395.105164 4.204 409.122711 1.453 438.173889 4.315 450.172668 9.276 462.173798 2.681 466.167206 2.852 481.192139 4.259 560.176147 37.472 END IONS BEGIN IONS TITLE=CCMSLIB00010142327 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142327 SCANS=12603 93.056969 2.906 95.049026 2.348 103.053932 19.0 108.04409 2.734 109.04451 3.864 123.060173 100.0 131.048889 2.114 147.055069 1.608 169.076157 3.906 173.517456 1.498 173.521713 2.786 173.526978 2.582 182.071426 2.239 184.086685 4.689 185.094742 20.382 209.081894 4.987 210.089951 7.645 211.074005 1.85 211.096954 1.548 223.097977 7.842 288.124847 2.782 299.11734 7.042 300.124969 5.722 301.132843 3.66 312.125 3.428 313.131989 1.501 315.111847 2.153 316.120209 2.353 330.135559 4.496 361.146423 2.744 374.154449 2.932 378.102509 7.836 394.098389 2.379 395.105164 4.481 409.122711 1.548 438.173889 4.599 450.172577 9.887 462.173798 2.858 466.167206 3.04 481.192139 4.54 560.176147 39.941002 END IONS BEGIN IONS TITLE=CCMSLIB00010142328 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142328 SCANS=12604 93.056969 2.906 95.049026 2.348 103.053932 19.0 108.04409 2.734 109.04451 3.864 123.060173 100.0 131.049026 1.9 147.055069 1.608 169.076157 3.906 173.517456 1.498 173.521713 2.786 182.071426 2.239 184.086685 4.689 185.094742 20.382 209.081894 4.987 210.089951 7.645 211.074005 1.85 211.096954 1.548 223.097977 7.842 288.124847 2.782 299.11734 7.042 300.124969 5.722 301.132843 3.66 312.125 3.428 313.131989 1.501 315.111847 2.153 316.120209 2.353 330.135559 4.496 361.146423 2.744 374.154449 2.932 378.102509 7.836 394.098389 2.379 395.105164 4.481 409.122711 1.548 438.173889 4.599 450.172577 9.887 462.173798 2.858 466.167206 3.04 481.192139 4.54 END IONS BEGIN IONS TITLE=CCMSLIB00010142329 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142329 SCANS=12605 131.048782 5.292 173.526978 6.465 560.176147 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142330 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142330 SCANS=12606 93.057007 2.732 95.049332 1.485 103.053955 17.809 108.044098 2.299 109.04464 3.864 123.060234 100.0 131.048798 1.9 169.076462 3.906 173.521713 2.786 182.071472 2.239 184.086716 4.689 185.094818 20.145 209.082001 4.987 210.089951 7.645 211.073608 1.85 211.09758 1.548 223.098038 7.842 288.124756 2.659 299.117188 7.042 300.125061 5.722 301.133301 3.66 312.124817 3.428 315.111572 2.153 316.119568 2.353 330.135468 4.496 361.145935 2.744 374.154907 2.932 378.102661 7.836 394.0979 2.379 395.105347 4.481 409.123169 1.535 438.173798 4.599 450.172607 8.398 462.174561 2.858 466.16864 3.04 481.192535 4.54 END IONS BEGIN IONS TITLE=CCMSLIB00010142331 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142331 SCANS=12607 41.038486 9.201 41.040569 0.322 42.033707 0.501 43.017742 0.623 43.054131 8.704 43.05629 0.276 44.012985 1.896 44.049366 0.58 45.033367 0.438 51.022797 0.425 53.013332 0.11 53.038391 2.587 54.033638 0.908 55.014133 0.146 55.017635 28.225 55.020725 0.834 55.02388 0.277 55.041477 0.293 56.049274 1.616 57.033245 0.281 57.057095 0.462 57.069691 2.878 58.028526 0.317 58.064911 0.531 60.044144 2.523 68.049179 17.6 68.053368 0.445 68.055748 0.308 68.05793 0.159 69.033203 3.003 70.064827 0.243 72.044098 3.1 73.02813 1.06 78.033478 0.41 84.044098 0.818 85.051888 0.733 85.100868 1.417 86.059715 76.610001 86.065498 1.396 86.06916 1.323 86.0718 0.697 86.07563 0.344 87.043869 0.137 96.044067 3.42 97.028099 1.163 114.044861 0.249 114.05468 100.0 114.062973 1.212 114.069244 1.294 114.07338 0.942 114.078781 0.327 114.084435 0.24 115.038734 2.807 132.065353 8.695 132.075241 0.126 173.519608 0.177 216.159775 7.072 END IONS BEGIN IONS TITLE=CCMSLIB00010142332 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142332 SCANS=12608 41.038494 9.201 41.040569 0.322 42.03373 0.195 43.017765 0.623 43.054131 8.704 43.05629 0.276 44.012989 1.896 44.049377 0.58 45.033367 0.438 53.03841 2.587 54.033661 0.908 55.014133 0.146 55.017658 28.225 55.020729 0.834 55.023899 0.277 56.04929 1.479 57.033264 0.281 57.069691 2.878 58.064922 0.531 60.044159 2.523 68.049194 17.6 68.053368 0.445 68.055748 0.308 68.05793 0.159 69.033226 3.003 70.064888 0.243 72.044113 3.1 73.028145 1.06 78.033646 0.209 84.044106 0.623 85.051788 0.207 85.100868 1.417 86.059746 76.610001 86.065483 1.396 86.069214 1.323 86.071823 0.697 86.07563 0.344 96.044136 3.42 97.028183 1.163 114.044861 0.249 114.054703 100.0 114.062965 1.212 114.069244 1.294 114.073349 0.942 114.078781 0.327 114.084435 0.24 115.03875 2.807 132.065353 8.695 132.075241 0.126 173.519608 0.177 216.159775 7.072 END IONS BEGIN IONS TITLE=CCMSLIB00010142333 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142333 SCANS=12609 41.03849 28.473 41.040569 0.998 41.041515 0.747 42.03373 0.604 43.017761 1.926 43.054127 26.936001 43.05629 0.856 43.057415 0.611 44.012985 5.868 44.049377 1.795 45.033367 1.356 53.038399 8.005 54.033634 2.811 55.014133 0.452 55.017647 87.342003 55.020729 2.58 55.022354 1.763 55.023899 0.856 55.025799 0.46 56.049282 4.577 57.033264 0.869 57.069679 8.009 58.064899 1.643 60.044151 7.808 68.049187 54.463001 68.053368 1.377 68.055748 0.953 68.05793 0.492 69.033211 9.293 70.064873 0.402 72.044106 9.593 73.028145 3.28 78.033646 0.646 84.044106 1.927 85.051788 0.639 86.059746 100.0 86.065475 2.045 86.069221 1.632 86.071793 0.925 86.075546 0.439 96.044121 10.013 97.028152 3.599 114.054718 11.681 115.03875 0.996 173.519608 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010142334 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142334 SCANS=12610 41.038517 4.033 43.017784 0.208 43.054153 5.552 44.013004 0.395 53.03846 0.805 54.033722 0.541 55.017708 6.965 56.049328 0.429 57.069721 3.757 58.065018 0.161 60.044201 0.807 68.04924 4.9 69.033279 0.978 70.064896 0.317 72.044144 2.916 73.02813 0.345 84.044098 0.353 85.100922 1.482 86.059769 100.0 86.065437 1.822 86.06929 1.727 86.071823 0.91 86.075668 0.449 96.044174 4.464 97.028244 1.311 114.044861 0.324 114.054771 98.915001 114.06282 1.12 114.069305 1.081 114.073357 0.814 114.079124 0.381 115.038788 3.574 132.065414 4.352 216.159668 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010142335 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142335 SCANS=12611 41.038452 0.847 43.054081 1.45 55.017708 1.006 57.069637 1.086 60.04414 0.122 68.049141 0.842 72.044052 0.697 85.100822 1.417 86.059685 35.730999 86.065567 0.91 86.069054 0.624 86.071838 0.359 96.044075 1.039 97.028107 0.355 114.054649 100.0 114.063065 1.212 114.069206 1.294 114.073349 0.942 114.078468 0.327 114.084435 0.24 115.038704 2.807 132.065323 8.695 132.075241 0.126 216.159775 7.072 END IONS BEGIN IONS TITLE=CCMSLIB00010142336 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142336 SCANS=12612 41.03862 0.383 43.01786 0.518 44.979298 11.942 51.022736 0.451 55.01783 0.789 65.038292 2.428 68.979095 0.433 69.033318 0.578 77.0383 1.962 78.046051 0.919 79.054039 11.332 81.986984 0.343 89.038177 1.36 90.046082 0.841 91.054039 13.894 93.069794 0.807 95.048874 1.673 95.08564 0.398 97.010529 0.613 102.046135 0.675 103.054024 2.054 104.061859 1.588 105.033279 0.299 105.069786 1.185 107.048996 4.173 108.002571 2.384 108.056763 0.381 109.010773 0.538 115.0541 1.445 116.061974 0.518 117.069778 4.367 118.041039 2.383 119.085464 12.646 121.064598 0.593 122.072495 7.648 123.026154 7.69 123.080284 1.656 128.061996 1.476 129.069763 2.707 131.048965 5.035 132.05687 10.496 134.01825 4.4 135.997879 0.546 137.041946 0.596 141.03685 3.115 145.064819 1.09 146.072586 1.214 147.080399 30.325001 147.091766 0.363 149.041962 0.746 149.707413 0.359 149.710098 0.479 149.712433 1.034 149.714722 1.12 149.717957 1.005 149.720413 0.908 149.722275 0.37 151.006897 0.326 151.021133 62.594002 151.032394 1.089 151.035385 0.383 151.075195 0.955 152.062134 0.504 157.064728 0.649 160.05188 0.374 161.005341 0.477 162.01329 5.159 163.05397 0.515 165.070129 0.318 173.519806 0.502 173.522705 0.51 173.527893 0.429 173.529556 0.412 174.067978 0.396 175.0755 47.187 175.08902 0.549 176.062363 0.389 177.036972 12.999 178.077866 0.789 187.05423 1.287 191.085571 0.967 194.073044 0.397 206.109055 0.903 208.088089 0.336 209.096405 0.73 219.080566 0.484 223.111465 0.372 233.09552 0.367 234.104202 1.089 237.090851 0.84 251.106476 0.75 252.114563 3.255 253.104675 1.005 281.099609 0.886 283.079193 0.43 298.102448 3.106 299.031158 0.65 299.110199 100.0 299.1716 0.416 299.190521 0.724 385.146851 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010142337 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142337 SCANS=12613 44.979427 2.876 55.017979 0.394 79.054184 2.317 91.054184 4.441 105.069725 0.516 107.049095 1.619 116.062233 0.377 117.06987 1.405 119.085564 8.361 122.072639 7.648 123.026283 4.551 123.080345 1.538 129.069855 2.439 131.049149 0.72 132.056992 3.343 134.018784 0.46 137.042068 0.578 141.036926 2.223 145.064636 0.587 146.072617 1.214 147.08046 30.325001 149.042221 0.717 151.021194 62.594002 151.075317 0.817 157.065338 0.439 162.01329 0.559 173.521194 0.464 174.067764 0.369 175.075546 39.713001 177.037033 8.342 191.086258 0.423 206.10907 0.903 209.096954 0.73 219.080048 0.484 223.111465 0.372 233.09552 0.367 234.104126 1.089 237.090881 0.84 251.106216 0.75 252.114578 2.868 253.104843 0.707 281.099457 0.886 283.079193 0.43 298.102356 3.106 299.031219 0.65 299.110077 100.0 299.1716 0.416 299.190521 0.724 385.146851 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010142338 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142338 SCANS=12614 44.979427 4.595 55.017979 0.629 79.054184 3.701 91.054184 7.096 105.069725 0.825 107.049095 2.587 116.062233 0.603 117.06987 2.245 119.085564 13.357 122.072639 12.219 123.026283 7.27 123.080345 2.457 129.069855 3.896 131.049149 1.15 132.056992 5.34 134.018784 0.735 137.042068 0.924 141.036926 3.552 145.064636 0.938 146.072617 1.94 147.08046 48.448002 149.042221 1.146 151.021194 100.0 151.075317 1.306 157.065338 0.701 162.01329 0.893 174.067764 0.59 175.075546 63.445999 177.037018 13.328 191.086258 0.676 206.10907 1.443 209.096954 1.166 219.080048 0.773 223.111465 0.594 233.09552 0.586 234.104263 1.74 237.090881 1.342 251.106216 1.198 252.114456 2.849 253.104843 1.129 281.099579 1.415 283.079193 0.686 299.11026 1.382 END IONS BEGIN IONS TITLE=CCMSLIB00010142339 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142339 SCANS=12615 147.080429 1.237 151.021255 17.941 173.52182 0.456 175.075577 20.487 177.037064 7.1 234.103806 0.567 251.106216 0.556 252.114548 3.482 281.099304 0.895 298.102417 3.771 299.031067 0.601 299.110077 100.0 299.190491 0.782 END IONS BEGIN IONS TITLE=CCMSLIB00010142340 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142340 SCANS=12616 151.020859 1.919 173.520676 0.464 175.075272 2.256 177.036758 0.638 252.115356 0.444 298.102264 2.629 299.031311 0.65 299.110107 100.0 299.1716 0.416 299.190521 0.724 385.146851 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010142341 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142341 SCANS=12617 44.979427 4.595 55.017979 0.629 79.054207 3.701 91.054184 7.096 105.069725 0.825 107.04908 2.587 116.062233 0.603 117.06987 2.245 119.085564 13.357 122.072632 12.219 123.026268 7.27 123.080345 2.457 129.069855 3.896 131.049149 1.15 132.057022 5.34 134.018784 0.735 137.042068 0.924 141.036926 3.552 145.064636 0.938 146.072647 1.94 147.08046 48.448002 149.042145 1.146 151.021194 100.0 151.075317 1.306 157.065338 0.701 162.01329 0.893 174.067764 0.59 175.075546 63.445999 177.037018 13.328 191.086258 0.676 206.10907 1.443 209.096954 1.166 219.080048 0.773 223.111465 0.594 233.09552 0.586 234.104263 1.74 237.090881 1.342 251.106216 1.198 252.114517 2.849 253.104843 1.129 281.099579 1.415 283.079193 0.686 299.110321 1.382 END IONS BEGIN IONS TITLE=CCMSLIB00010142342 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142342 SCANS=12618 147.080429 1.237 151.021225 17.941 173.52182 0.456 175.075592 20.487 177.037033 7.1 234.103806 0.567 251.106216 0.556 252.114487 3.482 281.099304 0.895 298.102234 3.771 299.031067 0.601 299.109985 100.0 299.190491 0.782 END IONS BEGIN IONS TITLE=CCMSLIB00010142343 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142343 SCANS=12619 151.020905 1.919 173.520676 0.464 175.075241 2.256 177.036758 0.638 252.115356 0.444 298.102295 2.629 299.031311 0.65 299.110107 100.0 299.1716 0.416 299.190521 0.724 385.14682 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010142344 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142344 SCANS=12620 51.022747 24.148001 53.038376 2.556 75.022568 8.86 77.038239 29.952 89.038193 1.964 90.045914 1.534 93.056976 2.576 95.048798 23.468 97.044487 2.976 102.046043 3.443 103.053917 66.306 105.044411 5.469 108.044121 3.382 109.044624 4.029 113.039246 2.376 115.05407 2.366 117.057037 8.615 119.048622 1.378 120.044189 1.205 121.044571 1.787 121.05191 1.219 123.035126 2.284 123.060226 100.0 123.069267 1.756 130.064774 7.546 131.049103 1.177 140.04924 2.72 145.075867 4.665 147.055283 1.985 149.706818 1.948 149.709259 2.193 149.712982 2.04 149.716232 5.702 149.720795 4.072 155.060043 2.398 157.075897 3.725 158.083618 4.443 168.068298 2.197 169.076157 5.158 170.059875 1.653 173.5168 1.777 173.519394 2.019 173.522812 2.303 173.525803 2.641 173.529678 1.936 182.071823 2.676 183.079437 1.36 184.087112 9.708 185.094879 33.782001 195.079041 3.567 201.045547 1.732 201.057144 1.239 209.082642 4.575 210.090485 6.937 211.074432 2.324 211.098434 1.987 223.09816 13.174 224.106247 1.852 227.060089 1.269 229.076202 4.948 231.091629 2.749 258.102264 5.125 259.109863 1.795 272.105499 4.631 287.117096 1.349 288.125366 3.312 299.117096 21.417999 300.125458 5.862 301.133606 3.885 311.11734 1.587 312.125458 3.146 313.132599 1.229 315.109894 1.258 315.114868 1.71 316.119995 2.321 330.136383 4.072 361.147614 3.483 374.155548 2.162 378.103912 6.706 394.100159 2.408 395.10675 4.303 409.122375 2.242 438.17514 5.064 450.174042 9.292 462.175385 2.283 466.170135 2.939 481.193726 4.191 560.176147 31.047001 END IONS BEGIN IONS TITLE=CCMSLIB00010142345 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142345 SCANS=12621 93.056976 2.576 95.048889 2.294 103.05397 18.056 108.044121 3.382 109.044624 4.029 120.044189 1.205 121.05191 1.219 123.060257 100.0 123.06916 1.756 131.049103 1.177 147.055283 1.985 149.708374 1.494 149.720596 1.74 169.076279 4.409 173.516556 1.352 173.525803 2.102 173.529633 1.645 182.071823 2.676 184.08728 5.628 185.094955 20.743 201.045547 1.732 209.082642 4.575 210.090485 6.937 211.074432 2.324 211.098434 1.987 223.098465 8.459 224.107117 1.193 287.117096 1.349 288.125366 3.312 299.118073 5.914 300.125458 5.862 301.13385 3.885 311.11734 1.587 312.125458 3.146 313.132599 1.229 315.109894 1.258 315.114868 1.71 316.119995 2.321 330.136383 4.072 361.147614 3.483 374.155548 2.162 378.103912 6.706 394.100159 2.408 395.10675 4.303 409.122375 2.242 438.17514 5.064 450.174866 9.292 462.175385 2.283 466.170135 2.939 481.193726 4.191 560.176147 31.047001 END IONS BEGIN IONS TITLE=CCMSLIB00010142346 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142346 SCANS=12622 149.709213 4.812 149.720413 5.603 560.176147 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142347 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142347 SCANS=12623 93.056976 2.576 95.048889 2.294 103.05397 18.056 108.044121 3.382 109.044624 4.029 120.044189 1.205 121.05191 1.219 123.060257 100.0 123.06916 1.756 131.049103 1.177 147.055283 1.985 149.707291 1.154 149.720795 1.583 169.076279 4.409 173.516556 1.352 173.525803 2.102 173.529633 1.645 182.071823 2.676 184.08728 5.628 185.094955 20.743 201.045547 1.732 209.082642 4.575 210.090485 6.937 211.074432 2.324 211.098434 1.987 223.098465 8.459 224.107117 1.193 287.117096 1.349 288.125366 3.312 299.118073 5.914 300.125458 5.862 301.13385 3.885 311.11734 1.587 312.125458 3.146 313.132599 1.229 315.109894 1.258 315.114868 1.71 316.119995 2.321 330.136383 4.072 361.147614 3.483 374.155548 2.162 378.103912 6.706 394.100159 2.408 395.10675 4.303 409.122375 2.242 438.17514 5.064 450.174866 9.292 462.175385 2.283 466.170135 2.939 481.193726 4.191 END IONS BEGIN IONS TITLE=CCMSLIB00010142348 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142348 SCANS=12624 149.709213 4.812 149.720413 5.603 560.176025 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142349 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142349 SCANS=12625 93.057045 2.576 95.048836 2.294 103.053986 18.056 108.044098 3.382 109.044701 4.029 121.05191 1.219 123.060272 100.0 123.069153 1.667 131.049103 1.177 147.055328 1.251 149.707291 1.154 149.720795 1.583 169.076324 4.409 173.526215 2.102 182.072052 2.077 184.087158 5.424 185.095001 20.743 201.045746 1.532 209.082748 4.379 210.090393 6.937 211.074387 2.202 211.098297 1.39 223.098404 8.459 224.107117 1.193 287.117432 1.349 288.125122 3.312 299.118103 5.07 300.125275 4.547 301.134308 3.525 312.125702 2.326 315.109894 1.258 316.119263 1.333 330.136627 3.786 361.147491 2.099 374.155548 2.149 378.10376 6.101 394.100494 1.976 395.106445 4.207 409.121674 1.718 438.174683 3.595 450.174713 9.278 462.174042 2.283 466.169708 2.488 481.193817 2.79 END IONS BEGIN IONS TITLE=CCMSLIB00010142350 PEPMASS=371.126 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=MCE-DRUG NAME=(S)-Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m0/s1 INCHIAUX=XFALPSLJIHVRKE-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142350 SCANS=12626 41.235065 0.394 41.237099 0.439 57.033543 1.893 125.038544 0.356 133.044937 0.531 135.047867 0.453 136.056061 0.421 140.049271 0.805 145.044876 0.342 146.040222 0.237 146.052612 1.336 147.047852 0.212 147.060425 2.042 148.055725 1.104 149.707199 0.267 149.711151 0.434 149.712982 0.754 149.716248 1.265 149.71875 0.72 149.720901 0.27 152.049484 0.324 153.057251 0.242 154.065033 0.455 158.040176 0.225 159.047974 0.964 159.060501 1.026 160.05571 2.304 161.063522 0.363 163.055374 0.985 164.050766 0.267 166.065338 1.776 167.060471 0.674 170.040161 1.183 170.059753 1.173 171.048035 7.416 172.055832 7.976 173.051071 0.831 173.063812 0.976 173.517181 0.451 173.522675 0.597 173.524719 0.638 174.05896 0.377 174.071533 4.357 175.066788 0.229 177.057785 0.198 178.065308 0.647 179.060623 0.893 181.076096 0.53 183.047684 0.409 184.055954 5.352 185.063812 4.091 186.058502 1.774 186.07164 4.429 187.066757 4.35 187.079376 0.435 188.051086 1.217 188.074524 2.44 190.066254 0.243 192.068237 1.195 193.076111 2.375 195.091766 0.451 196.056274 0.504 197.051117 3.493 198.055206 0.572 198.058853 1.195 198.071564 2.838 199.066681 18.021999 199.079193 0.301 200.061966 0.368 200.07457 6.877 201.082397 5.238 202.066849 0.751 204.082184 0.542 205.076355 1.925 206.084793 0.539 207.079681 0.585 207.092041 0.198 210.059494 0.826 211.066803 2.413 212.061966 0.201 212.074631 4.059 213.0457 1.135 213.069839 0.664 213.082397 25.882 214.077835 0.227 214.090073 1.587 215.061691 0.219 215.098099 2.829 216.09285 0.666 217.077118 1.335 223.066879 0.792 224.074036 1.298 225.069733 0.219 225.082291 4.941 226.078094 4.672 227.086258 1.601 227.098297 0.34 228.092941 2.123 229.077545 1.995 230.048431 0.402 231.093079 0.919 237.082504 2.049 238.077866 0.74 240.093323 8.479 241.088318 0.703 241.113312 0.916 242.108704 7.03 243.093063 0.33 243.10228 1.749 243.105194 0.413 250.077927 1.102 252.092316 0.499 253.088699 0.917 254.097702 1.152 255.104294 3.981 259.087952 0.66 267.103821 1.536 269.084167 2.804 269.119995 15.239 275.082947 1.063 281.120789 0.411 287.083191 1.67 288.090729 39.423 303.077881 14.373 305.092865 0.625 313.085724 1.239 314.093811 6.59 315.102905 2.558 315.114044 0.748 316.109222 7.289 343.119751 100.0 343.218811 0.679 371.125916 28.037001 END IONS BEGIN IONS TITLE=CCMSLIB00010142351 PEPMASS=371.126 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=MCE-DRUG NAME=(S)-Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m0/s1 INCHIAUX=XFALPSLJIHVRKE-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142351 SCANS=12627 41.235065 0.394 41.237099 0.439 57.033539 1.893 133.045029 0.531 136.056061 0.421 140.049149 0.805 148.05571 1.104 159.060486 1.026 160.055679 0.847 163.055023 0.419 166.065384 1.776 167.060471 0.674 170.040161 1.183 170.058701 0.535 171.048035 7.416 172.055832 6.508 173.050812 0.476 173.064102 0.976 173.517181 0.451 174.071671 1.446 178.065292 0.647 179.060562 0.893 181.07608 0.53 183.047684 0.409 184.055969 5.352 185.063904 4.091 186.05806 1.774 186.071701 4.429 187.066818 4.35 188.051086 1.217 188.074509 2.44 192.068192 1.195 193.076126 2.375 195.091629 0.451 196.056274 0.504 197.051193 3.493 198.055206 0.572 198.071548 2.838 199.066666 18.021999 200.074585 6.877 201.082458 5.238 202.066849 0.751 205.076416 1.925 206.084793 0.539 207.079681 0.585 210.059494 0.826 211.066772 2.413 212.074646 4.059 213.045273 1.135 213.082397 25.882 214.089951 1.587 215.098068 2.829 216.092773 0.666 217.077118 1.335 223.066879 0.792 224.074036 1.298 225.082245 4.941 226.078186 4.672 227.086258 1.601 228.092834 2.123 229.077515 0.465 230.048355 0.402 237.082504 2.049 238.078064 0.74 240.093292 8.479 241.088318 0.703 241.112549 0.916 242.108475 7.03 243.10228 1.749 243.105194 0.413 250.078003 1.102 252.092316 0.499 253.088699 0.917 254.097702 1.152 255.104294 3.981 267.103821 1.536 269.084167 2.804 269.119995 15.239 281.120789 0.411 287.083374 1.67 288.090729 39.423 303.077881 14.373 305.092865 0.625 313.085693 1.239 314.093811 6.59 315.102905 2.558 316.109222 6.103 343.119751 100.0 343.218811 0.679 371.125916 28.037001 END IONS BEGIN IONS TITLE=CCMSLIB00010142352 PEPMASS=371.126 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=MCE-DRUG NAME=(S)-Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m0/s1 INCHIAUX=XFALPSLJIHVRKE-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142352 SCANS=12628 57.033539 4.803 133.045029 1.346 136.056061 1.069 140.049149 2.041 148.05571 2.8 159.060486 2.601 160.055679 2.148 163.055023 1.063 166.065384 4.506 167.060471 1.71 170.040161 3.001 170.058701 1.358 171.048035 18.811001 172.055832 16.507 173.050812 1.209 173.064102 2.476 174.071671 3.667 178.065292 1.642 179.060562 2.265 181.07608 1.343 183.047684 1.038 184.055969 13.576 185.063904 10.378 186.05806 4.499 186.071701 11.235 187.066818 11.034 188.051086 3.087 188.074509 6.188 192.068192 3.031 193.076126 6.026 195.091629 1.145 196.056274 1.279 197.051193 8.86 198.055206 1.45 198.071548 7.199 199.066681 45.715 200.074585 17.444 201.082458 13.286 202.066849 1.906 205.076416 4.883 206.084793 1.367 207.079681 1.485 210.059494 2.095 211.066772 6.12 212.074646 10.295 213.045273 2.88 213.082397 65.651001 214.089951 4.026 215.098068 7.177 216.092773 1.688 217.077118 3.388 223.066879 2.01 224.074036 3.292 225.082245 12.534 226.07814 11.85 227.086258 4.06 228.092834 5.385 229.077515 1.179 230.048355 1.019 237.082504 5.197 238.078064 1.878 240.093292 21.507 241.088318 1.783 241.112549 2.324 242.108475 17.832001 243.10228 4.436 250.078003 2.795 252.092316 1.265 253.088699 2.325 254.097702 2.921 255.104233 10.097 267.103821 3.895 269.084167 7.113 269.120026 38.653999 281.120789 1.042 287.083679 4.236 288.090729 100.0 303.077911 36.459 314.093811 12.12 316.109375 7.974 343.119934 6.033 END IONS BEGIN IONS TITLE=CCMSLIB00010142353 PEPMASS=371.126 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=MCE-DRUG NAME=(S)-Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m0/s1 INCHIAUX=XFALPSLJIHVRKE-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142353 SCANS=12629 199.066513 1.01 213.082291 1.528 226.078751 0.4 243.105194 0.413 255.104553 0.888 269.119843 3.764 287.082794 0.922 288.090698 19.388 303.07782 6.786 305.092865 0.625 313.085693 1.239 314.09375 6.59 315.103149 2.558 316.109253 6.103 343.119812 100.0 343.218201 0.679 371.126007 2.311 END IONS BEGIN IONS TITLE=CCMSLIB00010142354 PEPMASS=371.126 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=MCE-DRUG NAME=(S)-Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m0/s1 INCHIAUX=XFALPSLJIHVRKE-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142354 SCANS=12630 41.235065 0.413 41.237099 0.46 173.517181 0.472 288.090576 2.181 303.078064 1.24 314.093994 1.697 315.102112 0.821 316.108582 0.91 343.119659 100.0 343.219482 0.641 371.125916 29.365 END IONS BEGIN IONS TITLE=CCMSLIB00010142355 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=MCE-DRUG NAME=Olesoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QNTASHOAVRSLMD-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142355 SCANS=12631 41.038639 5.407 51.022957 7.789 53.038589 4.92 54.033855 1.239 55.054131 2.029 57.069744 1.975 65.038544 6.065 66.046356 6.863 67.041626 0.7 67.054146 36.202 68.062073 0.785 69.069626 2.822 77.038521 21.024 78.033791 1.264 79.054138 38.403999 80.049423 4.493 80.061974 5.532 81.069702 3.467 83.085449 1.889 91.054176 2.285 93.057327 0.679 93.069771 3.193 94.065033 8.564 95.049072 22.355 95.072876 3.176 95.085358 4.852 96.044327 0.938 98.059921 6.235 105.044655 4.321 105.069664 1.861 106.065079 8.771 107.072861 1.9 107.085175 1.949 109.100967 1.592 112.066658 1.124 112.075569 64.357002 115.054192 2.518 121.101006 1.409 124.075577 100.0 124.077652 1.274 128.061966 2.112 138.091248 15.673 149.716751 5.338 173.517639 2.235 173.523941 2.125 173.528687 2.627 400.357574 37.551998 END IONS BEGIN IONS TITLE=CCMSLIB00010142356 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=MCE-DRUG NAME=Olesoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QNTASHOAVRSLMD-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142356 SCANS=12632 55.054054 3.497 57.069744 3.404 67.053986 12.481 69.069626 4.864 79.054008 14.02 81.069702 5.976 83.085449 3.256 93.069763 5.504 94.06485 4.703 95.048836 3.721 95.085251 8.364 98.05983 8.105 105.069664 3.208 107.085175 3.359 109.100967 2.744 112.066658 1.937 112.075485 67.228996 121.101006 2.428 124.075523 100.0 138.091232 15.376 149.716751 9.2 173.517639 3.853 173.523941 3.663 173.528687 4.527 400.357574 64.724998 END IONS BEGIN IONS TITLE=CCMSLIB00010142357 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=MCE-DRUG NAME=Olesoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QNTASHOAVRSLMD-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142357 SCANS=12633 55.054054 3.497 57.069744 3.404 67.053986 12.481 69.069626 4.864 79.054008 14.02 81.069702 5.976 83.085449 3.256 93.069763 5.504 94.06485 4.703 95.048836 3.721 95.085251 8.364 98.05983 8.105 105.069664 3.208 107.085175 3.359 109.100967 2.744 112.066658 1.937 112.075485 67.228996 121.101006 2.428 124.075523 100.0 138.091232 15.376 149.71756 8.456 173.517639 3.853 173.528687 4.527 END IONS BEGIN IONS TITLE=CCMSLIB00010142358 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=MCE-DRUG NAME=Olesoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QNTASHOAVRSLMD-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142358 SCANS=12634 149.716019 14.214 173.523941 5.659 400.357574 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142359 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=MCE-DRUG NAME=Olesoxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QNTASHOAVRSLMD-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142359 SCANS=12635 55.054115 3.497 57.069744 3.404 67.054016 11.141 69.069626 4.528 79.054008 14.02 81.069702 5.976 83.085419 3.256 93.069893 2.76 94.064842 4.703 95.048805 3.116 95.085258 8.364 98.05986 7.899 105.069649 3.208 107.085205 3.359 109.100777 2.677 112.075508 67.228996 124.075539 100.0 138.091248 15.376 149.71756 8.456 173.517639 3.853 END IONS BEGIN IONS TITLE=CCMSLIB00010142360 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142360 SCANS=12636 42.033909 0.633 51.02301 0.215 53.038738 0.198 54.03392 0.202 56.04958 0.531 56.27264 0.214 69.044495 2.661 75.022903 0.269 77.038521 0.905 78.033844 0.565 78.046417 0.359 79.041718 0.229 79.05426 0.858 80.049484 5.989 91.054253 0.593 93.069839 0.487 95.049103 1.095 96.044388 0.423 99.091537 2.25 100.09507 0.8 102.046387 1.757 103.054184 0.558 104.049629 0.176 105.044701 0.196 105.069649 1.999 114.046432 0.264 115.05423 3.148 116.04953 0.454 117.057373 0.277 117.069962 0.186 118.052582 0.802 118.065285 0.552 119.04911 0.364 119.072929 1.456 120.080528 2.511 121.064903 0.55 121.088257 2.5 122.096039 0.361 123.08033 1.069 125.038567 1.081 126.046379 1.575 127.04171 0.414 127.054199 1.926 128.049469 1.014 128.062057 10.659 129.044617 0.286 129.057312 1.226 129.069916 4.038 130.041382 0.245 130.06517 0.892 131.049194 1.254 132.044342 1.203 132.080444 0.478 133.075806 0.527 138.046432 0.355 139.054245 2.177 140.049515 1.337 141.057358 0.269 142.065155 0.858 143.060638 0.191 143.072983 0.281 144.068481 0.204 145.064789 4.84 145.076065 0.557 146.060059 0.714 147.067627 2.972 147.0914 0.647 148.075424 3.434 149.708191 0.345 149.710968 0.346 149.713959 0.393 149.716019 0.927 149.722778 0.4 149.72496 0.335 149.730011 0.218 152.049454 3.75 153.044754 0.305 153.057297 5.497 154.052628 0.345 154.065109 25.325001 155.049133 2.021 155.060349 3.379 155.072952 3.385 156.044434 0.272 156.056961 1.779 156.068237 0.482 156.080811 13.45 157.052475 0.187 157.076096 0.212 161.107208 2.458 164.04953 3.035 165.044769 0.245 166.041473 0.926 166.065186 0.637 167.073196 0.501 168.056625 0.586 168.068344 0.939 168.080765 0.434 169.076141 8.103 170.060135 4.739 170.071533 0.303 170.083847 0.62 171.055618 0.296 173.518845 0.6 173.522415 0.744 173.52478 0.728 173.526489 0.703 173.529755 0.464 178.052841 0.196 179.055832 0.2 179.060532 12.128 180.04454 0.683 180.05571 1.004 180.068314 11.909 181.052322 0.573 181.076126 12.744 182.060181 3.64 182.084015 1.685 183.05838 0.284 183.063721 0.225 183.067993 46.783001 183.072998 0.201 183.077682 0.31 184.063278 0.645 184.071365 0.311 184.075821 4.418 184.087082 0.428 185.071243 0.349 187.0867 1.083 188.049362 0.182 188.117722 0.457 189.044724 0.251 190.065186 0.34 191.060471 0.658 192.068329 0.269 193.052155 0.19 194.060257 0.196 194.071335 1.899 195.055435 2.907 195.079193 0.203 196.075958 0.698 196.08699 32.245998 196.092575 0.183 197.071045 3.914 197.094788 5.193 198.055069 0.497 198.078934 1.276 199.107468 0.363 200.110046 0.388 203.117691 0.558 206.07164 0.501 207.055328 0.911 207.079376 0.249 208.063278 9.189 208.087143 0.51 209.047165 0.402 209.071091 23.844 209.082474 0.297 210.05513 0.233 210.078873 2.372 212.058197 0.177 214.065369 0.18 215.060349 0.184 215.105164 0.821 216.113434 2.817 221.069626 0.431 221.081436 0.484 222.066391 3.117 223.074432 0.659 224.082108 22.478001 225.065948 0.442 225.076859 0.669 225.079559 0.539 225.089874 100.0 225.100403 0.45 225.102814 0.68 225.10672 0.261 225.109818 0.494 225.117401 0.343 226.073883 0.812 230.071564 0.178 234.066513 0.689 249.077682 0.573 251.093033 1.172 252.076904 0.982 252.087997 6.359 253.096191 9.301 267.088196 1.532 275.092529 0.502 279.089996 0.364 292.119537 0.354 295.083405 1.038 318.097656 0.45 321.09845 0.524 323.096161 0.565 336.110016 3.773 380.152893 0.505 394.16687 0.474 398.164551 1.244 422.161072 0.374 423.17038 0.604 424.176453 0.423 439.189423 4.622 467.195465 2.545 END IONS BEGIN IONS TITLE=CCMSLIB00010142361 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142361 SCANS=12637 42.033909 1.269 56.04958 1.064 69.044495 5.331 79.05426 1.719 80.049347 2.139 91.054207 1.188 93.069839 0.977 95.049095 1.228 99.091537 4.509 100.09507 1.604 103.054108 1.119 105.069649 4.004 118.065285 1.106 119.072929 2.917 120.080528 5.032 121.064903 1.101 121.088257 5.01 122.096039 0.723 123.08033 2.143 128.06218 0.759 132.044342 2.411 132.080444 0.957 133.075806 1.057 139.054153 1.149 140.049561 1.003 146.059998 0.764 147.067627 5.955 147.0914 1.297 148.075424 6.881 149.710968 0.692 149.72496 0.672 153.057281 3.564 154.065002 5.498 155.072922 0.764 156.08078 7.457 161.107208 4.925 166.065186 1.276 167.073395 0.856 168.0569 1.175 168.080521 0.869 169.076218 9.665 170.060272 1.031 170.08371 1.199 173.518845 1.202 173.521774 1.49 173.526596 1.408 173.529755 0.93 179.060608 8.551 180.068314 15.206 181.076172 15.467 182.060089 2.345 182.084 1.666 183.067963 38.278 184.075775 3.85 187.0867 2.171 188.117722 0.915 194.071335 3.805 195.055435 5.824 196.087036 29.867001 197.071243 3.607 197.09462 7.474 198.079056 2.076 199.107468 0.727 200.110046 0.778 203.117691 1.119 206.071732 1.004 207.054947 1.825 208.063339 10.005 209.071075 25.198 210.078796 4.753 215.105164 1.645 216.113434 5.645 221.069626 0.864 221.081436 0.969 222.066391 6.245 223.074493 1.321 224.082169 18.606001 225.06572 0.783 225.089905 100.0 225.109818 0.989 225.117401 0.686 234.066772 0.972 249.077682 1.147 251.093033 2.348 252.087967 12.74 253.096207 18.635 267.088196 3.07 275.092529 1.005 279.089996 0.729 292.119537 0.709 295.083405 2.08 318.097656 0.902 321.09845 1.051 323.096161 1.132 336.110016 7.56 380.152893 1.013 394.16687 0.951 398.164551 2.492 422.161072 0.749 423.17038 1.21 424.176453 0.847 439.189423 9.261 467.195465 5.1 END IONS BEGIN IONS TITLE=CCMSLIB00010142362 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142362 SCANS=12638 42.033909 3.315 56.04958 2.779 69.04464 13.927 79.05426 4.492 80.049347 5.589 91.054207 3.104 93.069839 2.551 95.049095 3.208 99.091644 11.779 100.09507 4.19 103.054108 2.922 105.06974 10.461 118.065285 2.89 119.072929 7.62 120.080658 13.146 121.064903 2.877 121.088486 5.648 123.080444 5.598 128.06218 1.982 132.044342 6.299 132.080444 2.501 133.075897 2.761 139.054153 3.003 140.049561 2.619 146.059998 1.996 147.067841 12.176 147.0914 3.389 148.075592 10.017 153.057281 9.312 154.065002 14.364 155.072922 1.996 156.08078 19.482 161.107315 4.004 166.065186 3.332 167.073395 2.237 168.0569 3.069 169.076202 25.249001 170.060272 2.693 170.08371 3.133 173.520752 3.199 173.529755 2.429 179.060608 22.339001 180.068329 39.727001 181.076218 40.407001 182.06012 6.125 182.084 4.351 183.067993 100.0 184.075775 10.057 188.117828 2.311 194.071335 9.941 195.055435 15.216 196.087006 78.028 197.071304 9.424 197.094711 19.527 198.079056 5.423 206.071732 2.624 207.054947 4.768 208.063354 26.138 209.071121 65.830002 210.078918 12.417 221.069626 2.257 221.081436 2.532 222.066544 16.315001 223.074493 3.452 224.082184 8.902 225.06572 2.045 225.089966 39.724998 234.06694 2.539 249.077499 2.049 321.09845 2.744 END IONS BEGIN IONS TITLE=CCMSLIB00010142363 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142363 SCANS=12639 69.044212 2.708 99.091164 1.253 105.069267 0.967 120.080284 3.902 121.088036 5.01 122.096039 0.723 123.080002 0.728 133.075714 0.899 147.067383 5.955 148.075241 6.881 161.106995 3.985 168.080521 0.869 169.076233 1.467 173.522614 1.49 180.068161 1.689 181.075668 1.091 182.059998 0.939 183.067719 9.258 187.086441 2.171 188.117615 0.915 196.086945 4.361 197.071075 1.142 197.094238 1.546 199.107468 0.727 200.110046 0.778 203.117447 1.119 208.063278 1.653 209.070938 11.575 210.078217 1.044 215.105164 1.645 216.113235 5.645 222.065735 1.315 224.082031 18.312 225.089798 100.0 225.109818 0.989 225.117401 0.686 234.066605 0.954 249.077805 1.147 251.093018 2.348 252.086975 3.02 253.096024 12.458 267.088196 3.07 275.092529 1.005 292.119537 0.709 295.083282 2.08 318.097656 0.902 323.096558 1.132 336.109985 7.56 380.152893 1.013 398.164551 1.199 423.170624 1.21 424.178131 0.847 439.189941 2.003 END IONS BEGIN IONS TITLE=CCMSLIB00010142364 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142364 SCANS=12640 69.044487 1.663 120.080643 6.17 121.088387 9.413 133.075821 1.566 147.06778 4.99 148.075607 7.421 149.710968 1.499 149.72496 1.454 161.107361 10.66 173.518845 2.602 173.526596 3.047 183.068222 4.877 187.087387 1.793 196.088425 2.043 203.117996 2.004 209.071198 9.331 216.113708 8.227 224.082291 40.273998 225.090134 100.0 251.093079 3.339 252.088196 27.576 253.096329 40.334999 267.088196 6.589 279.089996 1.578 295.083557 3.261 323.095673 2.017 336.110107 9.26 394.16687 2.058 398.164551 5.394 422.161072 1.62 423.169983 1.624 424.174408 1.521 439.189331 20.045 467.195465 11.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142365 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142365 SCANS=12641 42.033909 3.315 56.04958 2.779 69.044685 13.927 79.05426 4.492 80.049347 5.589 91.054207 3.104 93.069839 2.551 95.049095 3.208 99.091644 11.779 100.09507 4.19 103.054108 2.922 105.069832 10.461 118.065285 2.89 119.073021 7.62 120.080772 13.146 121.064903 2.877 121.0886 5.648 123.080467 5.598 128.06218 1.982 132.044388 6.299 132.080444 2.501 133.076202 2.761 139.054153 3.003 140.049561 2.619 146.059998 1.996 147.067917 12.176 147.0914 3.389 148.075592 10.017 153.057312 9.312 154.065002 14.364 155.072922 1.996 156.080826 19.482 161.107315 4.004 166.065186 3.332 167.073395 2.237 168.0569 3.069 169.076202 25.249001 170.060272 2.693 170.08371 3.133 173.520752 3.199 179.060593 22.339001 180.068329 39.727001 181.076187 40.407001 182.060089 6.125 182.084122 4.351 183.067993 100.0 184.075821 10.057 188.117828 2.311 194.071426 9.941 195.055313 15.216 196.086975 78.028 197.071365 9.424 197.094711 19.527 198.078796 5.423 206.071732 2.624 207.055145 4.768 208.063263 26.138 209.07106 65.830002 210.078857 12.417 221.069626 2.257 221.081436 2.532 222.066589 16.315001 223.074493 3.452 224.082031 8.902 225.08989 39.724998 234.06694 2.539 249.077499 2.049 321.09845 2.744 END IONS BEGIN IONS TITLE=CCMSLIB00010142366 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142366 SCANS=12642 69.044174 2.708 99.091164 1.253 105.069267 0.967 120.080254 3.902 121.088051 5.01 122.096039 0.723 123.080002 0.728 133.075714 0.899 147.067352 5.955 148.075211 6.881 161.106964 3.985 168.080521 0.869 169.076233 1.467 173.52359 1.436 180.06839 1.689 181.075668 1.091 182.059998 0.939 183.067688 9.258 187.086304 2.171 188.117615 0.915 196.086838 4.361 197.071075 1.142 197.094238 1.546 199.107468 0.727 200.110046 0.778 203.117447 1.119 208.063278 1.653 209.070877 11.575 210.078217 1.044 215.105057 1.645 216.113281 5.645 222.065735 1.315 224.08197 18.312 225.089752 100.0 225.109818 0.989 225.117401 0.686 234.066605 0.954 249.077805 1.147 251.092789 2.348 252.087219 3.02 253.096008 12.458 267.087952 3.07 275.092529 1.005 292.119537 0.709 295.083618 2.08 318.097656 0.902 323.096558 1.132 336.109985 7.56 380.153107 1.013 398.164551 1.199 423.170624 1.21 424.178131 0.847 439.18988 2.003 END IONS BEGIN IONS TITLE=CCMSLIB00010142367 PEPMASS=467.194 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=MCE-DRUG NAME=TPO agonist 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1 INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,30,34H,1-3H3,(H,28,29,31,32) INCHIAUX=YLSNQYHZCMCURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142367 SCANS=12643 69.044487 1.663 120.080711 6.17 121.088486 9.413 133.075821 1.566 147.067825 4.99 148.075653 7.421 149.710968 1.499 149.72496 1.454 161.107498 10.66 173.526596 3.047 183.06839 4.877 187.087387 1.793 196.088425 2.043 203.117996 2.004 209.071426 9.331 216.113693 8.227 224.082367 40.273998 225.090195 100.0 251.09346 3.339 252.088272 27.576 253.09642 40.334999 267.088165 6.589 279.089996 1.578 295.083557 3.261 323.095673 2.017 336.110229 9.26 394.16687 2.058 398.164948 5.394 422.161072 1.62 423.169983 1.624 424.174408 1.521 439.189301 20.045 467.195557 11.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142368 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142368 SCANS=12644 115.075195 6.326 149.702927 2.166 149.708954 4.445 149.714233 10.535 149.716476 12.174 149.723312 4.257 149.730774 1.838 161.026428 4.68 173.052414 2.539 173.518509 6.688 173.523148 8.213 173.527328 8.608 173.533844 3.538 218.06427 3.573 232.044373 13.585 233.051819 13.489 247.06781 15.564 248.075821 5.641 251.042572 4.724 252.050674 100.0 267.074524 4.847 268.082184 14.326 358.949219 18.003 373.972473 19.823999 393.979309 38.001999 394.986786 5.304 END IONS BEGIN IONS TITLE=CCMSLIB00010142369 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142369 SCANS=12645 115.075195 6.326 161.026428 4.68 173.518509 6.688 173.527328 8.608 173.533844 3.538 218.06427 3.573 232.044373 13.585 233.051819 13.489 247.06778 15.564 248.075958 5.641 251.042572 4.724 252.05069 100.0 267.074524 4.847 268.082855 4.298 358.949219 18.003 373.972504 10.039 393.979675 38.001999 394.986786 5.304 END IONS BEGIN IONS TITLE=CCMSLIB00010142370 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142370 SCANS=12646 173.517593 5.315 173.533844 3.538 218.06427 3.573 232.044373 13.585 233.051819 13.489 247.06778 15.564 248.075958 5.641 251.042572 4.724 252.05069 100.0 358.949219 18.003 373.972504 10.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142371 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142371 SCANS=12647 115.075226 16.646 161.026428 12.315 173.519226 17.6 267.074524 12.755 393.979462 100.0 394.986786 13.956 END IONS BEGIN IONS TITLE=CCMSLIB00010142372 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142372 SCANS=12648 115.07515 13.002 173.527328 25.315001 268.082855 12.638 393.979889 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142373 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142373 SCANS=12649 173.533844 3.538 218.06427 3.573 232.044525 13.585 233.051849 13.489 247.06778 15.564 248.075958 5.641 251.042572 4.724 252.050583 100.0 358.948975 18.003 373.972504 10.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142374 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142374 SCANS=12650 115.075226 16.646 161.026428 12.315 267.074524 12.755 393.979553 100.0 394.986786 13.956 END IONS BEGIN IONS TITLE=CCMSLIB00010142375 PEPMASS=573.016 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=MCE-DRUG NAME=Refametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 INCHIAUX=RDSACQWTXKSHJT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142375 SCANS=12651 115.07515 13.002 173.528137 23.190001 268.082855 12.638 393.980103 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142376 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142376 SCANS=12652 41.03857 0.157 42.033813 0.414 43.017838 0.461 44.049366 1.667 44.521439 0.21 45.033451 0.058 50.015087 0.089 51.022896 1.517 52.018093 0.092 52.030712 0.152 53.038525 1.614 54.033764 0.35 55.017773 7.993 55.280323 0.115 56.049316 0.62 58.064896 0.727 61.010689 0.118 63.022797 0.168 64.03064 0.093 65.038452 1.961 66.046265 0.201 67.041504 0.281 67.054092 2.122 68.049339 0.793 70.064835 1.518 77.038422 0.793 78.033676 0.696 79.017685 0.414 79.041534 0.061 79.054054 3.511 80.012894 0.107 80.025505 0.109 80.049309 0.837 81.03334 11.126 81.035545 0.177 83.059883 0.086 85.075859 0.119 89.038414 0.324 91.041473 0.469 91.054047 0.43 92.049301 1.695 93.033188 0.213 93.057159 1.824 93.059242 0.054 93.069649 0.072 94.02861 0.082 94.06498 6.176 95.036392 0.453 95.049004 4.086 96.04425 0.918 98.036118 0.352 103.054047 0.137 104.049286 1.914 105.033325 0.253 105.044601 0.522 105.057182 0.177 105.069656 0.195 106.028625 0.107 106.064964 3.628 107.01265 0.636 107.036423 0.08 107.048927 0.749 108.020569 0.126 108.044167 0.203 109.028252 4.787 109.030785 0.051 109.064758 0.08 110.059822 0.148 115.054039 0.073 116.049309 0.274 117.057144 0.352 118.064934 0.657 119.036377 0.939 119.049141 0.062 120.035233 0.102 120.044189 3.434 120.080605 0.546 121.028244 0.139 121.052063 0.334 121.064636 0.076 122.054649 0.096 122.059868 16.486 122.064735 0.14 122.068794 0.168 122.096252 0.056 123.043907 0.257 124.039131 0.096 127.038818 0.058 130.065002 0.09 132.044235 0.91 132.08075 0.164 133.028275 0.123 133.052048 0.508 133.06459 0.076 134.059891 1.982 135.043961 0.234 135.067734 0.344 136.039139 1.987 136.051743 1.536 137.059555 0.11 138.054764 0.108 144.055481 0.329 146.059906 0.401 147.054825 0.102 148.039093 0.751 148.075485 0.747 149.046982 0.093 149.059555 0.56 149.713989 0.127 149.715591 0.212 150.048569 0.166 150.05481 22.84 150.061935 0.173 150.066376 0.194 150.091187 0.099 151.062592 0.9 151.075546 0.135 152.070435 0.103 160.075363 0.082 161.002121 0.305 161.059662 0.074 162.054886 0.178 163.062546 0.12 163.075073 0.153 164.062134 0.103 164.070419 9.554 173.522797 0.128 173.525818 0.176 173.528305 0.093 174.055283 0.096 175.062683 0.749 176.052887 0.099 176.061493 0.094 176.070541 12.492 177.06572 0.122 177.078491 0.355 178.04985 0.185 178.066437 0.052 178.069138 0.095 178.07695 0.527 178.086166 100.0 178.093369 0.378 178.095444 0.698 178.098022 0.296 178.100113 0.621 178.114151 0.183 178.123032 0.232 190.086639 0.124 191.081375 0.237 192.088882 0.319 193.09697 0.103 204.101959 0.635 219.112823 1.032 221.005386 0.258 221.077667 0.181 221.128403 49.125999 221.168839 0.35 221.178864 0.403 221.1931 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010142377 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142377 SCANS=12653 41.03849 0.187 42.03376 0.843 43.01778 0.288 44.049358 3.393 53.038548 0.25 55.01767 3.975 55.280323 0.233 56.049301 1.263 58.064896 1.479 61.010689 0.239 65.038429 0.643 67.05397 0.452 68.049385 0.432 70.064827 3.091 77.038269 0.401 79.053925 2.901 80.049202 0.507 81.033218 2.819 83.059883 0.174 85.075859 0.241 91.053947 0.758 92.049278 0.885 93.032997 0.296 93.057442 0.288 94.064835 3.435 95.036362 0.922 95.048866 0.826 96.044136 0.398 104.04921 2.011 105.069458 0.324 106.064827 4.215 107.012726 0.181 107.048828 1.357 108.043968 0.221 109.028183 5.408 110.059593 0.195 116.049225 0.454 117.057045 0.473 118.064888 1.2 120.035233 0.207 120.044144 3.754 120.080482 0.912 121.052109 0.392 122.059784 19.839001 122.068794 0.341 123.04393 0.235 130.065079 0.184 132.04422 1.47 132.080826 0.229 133.051987 0.824 134.05983 3.681 135.043961 0.477 135.067642 0.581 136.039078 3.252 136.051666 2.029 137.059525 0.224 138.054764 0.22 144.055389 0.313 146.060074 0.486 147.054825 0.208 148.039154 0.977 148.075455 1.521 149.05954 0.43 150.054733 23.681999 150.066376 0.395 150.091187 0.202 151.062561 1.831 151.076019 0.254 152.070419 0.21 161.002121 0.62 162.054947 0.363 163.062042 0.235 164.070435 5.801 173.52243 0.261 173.526184 0.359 173.528305 0.189 174.055283 0.195 175.062622 0.514 176.052887 0.202 176.070496 5.799 177.078766 0.264 178.04985 0.377 178.086136 65.898003 178.100037 1.264 178.114151 0.372 178.123032 0.473 190.086639 0.253 191.081375 0.482 192.088882 0.649 193.09697 0.21 204.101959 1.292 219.112823 2.1 221.005386 0.525 221.077667 0.369 221.128403 100.0 221.168839 0.713 221.178864 0.82 221.1931 0.304 END IONS BEGIN IONS TITLE=CCMSLIB00010142378 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142378 SCANS=12654 41.03849 0.714 42.033772 3.221 43.01778 1.101 44.049381 12.965 53.038548 0.954 55.017685 15.192 56.049324 4.826 58.064938 5.236 61.010689 0.914 65.038429 2.457 67.05397 1.726 68.049301 1.651 70.064873 8.096 77.038269 1.531 79.053925 11.087 80.049202 1.938 81.033211 10.774 83.059883 0.666 91.053947 2.895 92.049217 3.383 93.032997 1.13 93.057442 1.1 94.06485 13.127 95.036308 3.525 95.048866 3.158 96.044136 1.521 104.049232 7.684 105.069458 1.238 106.064857 16.107 107.012726 0.693 107.048882 5.184 108.043968 0.843 109.028198 20.667 110.059593 0.746 116.04911 1.737 117.057045 1.807 118.064919 4.587 120.035233 0.79 120.044197 14.346 120.080467 3.486 121.052109 1.498 122.059807 75.819 122.068794 1.304 123.04393 0.9 130.065079 0.702 132.044266 5.618 133.05191 3.149 134.05986 14.069 135.043854 1.822 135.067688 2.219 136.039093 12.428 136.051666 7.755 137.059525 0.856 138.054764 0.842 144.055389 1.196 146.060242 1.396 147.054825 0.794 148.039307 2.837 148.07547 5.813 149.059433 1.642 150.054764 90.504997 150.066299 1.508 151.062637 5.249 151.076141 0.693 152.070419 0.803 161.002136 1.062 162.055023 1.387 163.062042 0.898 164.07048 22.167999 173.526184 1.371 174.055283 0.746 175.062378 1.138 176.070541 10.284 177.078278 1.008 178.086197 100.0 190.086639 0.967 191.081161 1.205 192.088577 0.833 204.102692 1.102 219.112747 1.183 221.128525 5.189 END IONS BEGIN IONS TITLE=CCMSLIB00010142379 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142379 SCANS=12655 55.280323 0.233 150.054825 0.26 161.001923 0.281 173.52243 0.261 176.070328 0.705 178.086136 5.885 219.112564 0.296 221.005386 0.525 221.077667 0.369 221.128357 100.0 221.168839 0.713 221.178864 0.82 221.1931 0.304 END IONS BEGIN IONS TITLE=CCMSLIB00010142380 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142380 SCANS=12656 42.03373 0.462 44.049332 3.535 55.017609 1.539 56.049263 1.019 58.064857 2.244 68.049538 0.349 70.064804 4.69 79.053902 0.688 81.033295 0.538 85.075859 0.366 92.049515 0.363 94.064774 1.152 95.036606 0.287 104.049171 1.608 106.064774 3.198 107.048691 0.808 109.028145 1.887 116.049454 0.338 118.06485 1.107 120.04406 3.682 120.080498 0.845 122.059731 14.916 132.044174 1.847 132.080826 0.347 133.052124 0.598 134.059799 4.387 135.044189 0.354 135.067551 0.47 136.039062 1.841 136.051682 1.083 146.059952 0.738 148.039032 1.482 148.075439 2.163 149.059692 0.428 150.054718 27.809999 150.066483 0.385 150.091187 0.307 151.062515 2.779 151.075943 0.385 161.002197 0.941 162.054825 0.37 164.070389 7.383 173.528305 0.287 175.062775 0.78 176.052887 0.307 176.070496 8.8 177.07933 0.343 178.04985 0.572 178.086121 100.0 178.100037 1.918 178.114151 0.565 178.123032 0.717 191.081512 0.732 192.088989 0.984 193.09697 0.319 204.101807 1.961 219.112869 3.187 221.128601 35.566002 END IONS BEGIN IONS TITLE=CCMSLIB00010142381 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142381 SCANS=12657 41.03849 0.714 42.03371 3.221 43.01778 1.101 44.049335 12.965 53.038548 0.954 55.017628 15.192 56.049259 4.826 58.064884 5.236 65.038315 2.457 67.05397 1.726 68.049164 1.651 70.064819 8.096 77.038269 1.531 79.053871 11.087 80.049202 1.938 81.033157 10.774 83.059883 0.666 91.053947 2.895 92.049103 3.383 93.032997 1.13 93.057442 1.1 94.064789 13.127 95.036217 3.525 95.048828 3.158 96.044136 1.521 104.049156 7.684 105.069458 1.238 106.064804 16.107 107.012726 0.693 107.048805 5.184 108.043968 0.843 109.028145 20.667 110.059593 0.746 116.04911 1.737 117.057045 1.807 118.064911 4.587 120.035233 0.79 120.044136 14.346 120.080467 3.486 121.052109 1.498 122.059746 75.819 122.068794 1.304 123.04393 0.9 130.065079 0.702 132.044174 5.618 133.051804 3.149 134.059799 14.069 135.043854 1.822 135.067688 2.219 136.039047 12.428 136.051651 7.755 137.059525 0.856 138.054764 0.842 144.055389 1.196 146.060242 1.396 147.054825 0.794 148.039307 2.837 148.075439 5.813 149.059433 1.642 150.054718 90.504997 150.066299 1.508 151.062546 5.249 151.076141 0.693 152.070419 0.803 162.055023 1.387 163.062042 0.898 164.070435 22.167999 173.526184 1.371 174.055283 0.746 175.062378 1.138 176.07048 10.284 177.078278 1.008 178.086166 100.0 190.086639 0.967 191.081161 1.205 192.088577 0.833 204.102692 1.102 219.112747 1.183 221.128418 5.189 END IONS BEGIN IONS TITLE=CCMSLIB00010142382 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142382 SCANS=12658 55.280323 0.233 150.054825 0.26 173.52243 0.261 176.070236 0.705 178.086151 5.885 219.112564 0.296 221.128281 100.0 221.168839 0.713 221.178894 0.82 221.1931 0.304 END IONS BEGIN IONS TITLE=CCMSLIB00010142383 PEPMASS=221.128 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=MCE-DRUG NAME=Eltoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc(N2CCNCC2)c2OCCOc2c1 INCHI=InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 INCHIAUX=WVLHGCRWEHCIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142383 SCANS=12659 42.03373 0.462 44.049343 3.535 55.017624 1.539 56.049263 1.019 58.06488 2.244 68.049538 0.349 70.064812 4.69 79.053902 0.688 81.033295 0.538 85.075859 0.366 92.049515 0.363 94.064774 1.152 95.036606 0.287 104.049118 1.608 106.064789 3.198 107.048691 0.808 109.028191 1.887 116.049454 0.338 118.06485 1.107 120.044106 3.682 120.08036 0.845 122.059761 14.916 132.044159 1.847 132.080826 0.347 133.052124 0.598 134.059814 4.387 135.044189 0.354 135.067551 0.47 136.039093 1.841 136.051697 1.083 146.059952 0.738 148.039062 1.482 148.075455 2.163 149.059692 0.428 150.054733 27.809999 150.066483 0.385 150.091187 0.307 151.062592 2.779 151.075943 0.385 161.002304 0.333 162.054825 0.37 164.070404 7.383 173.528305 0.287 175.062775 0.78 176.052887 0.307 176.070541 8.8 177.07933 0.343 178.04985 0.572 178.086136 100.0 178.100113 1.918 178.114151 0.565 178.123032 0.717 191.081421 0.732 192.088989 0.984 193.09697 0.319 204.101822 1.961 219.112885 3.187 221.128632 35.566002 END IONS BEGIN IONS TITLE=CCMSLIB00010142384 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142384 SCANS=12660 40.018208 6.248 41.026051 0.021 41.038506 0.329 42.03384 5.724 43.01775 0.201 43.029095 1.014 43.054134 0.357 44.0131 0.471 44.049435 0.021 45.033386 0.855 52.018124 11.746 52.020405 0.038 53.038445 0.169 57.033291 0.123 66.021095 0.021 67.028938 8.582 67.031052 0.08 68.012955 7.086 68.015099 0.065 69.008209 0.277 69.033226 0.325 69.044563 10.788 69.046776 0.107 70.028702 0.029 71.023827 0.632 71.048897 0.316 73.028137 0.548 81.033257 0.12 85.039566 0.051 91.054024 0.046 94.039841 6.277 94.042625 0.083 95.013527 0.022 95.016159 0.037 95.023827 40.144001 95.026581 0.511 95.029762 0.085 95.033974 0.099 99.04377 0.335 111.977669 0.022 112.010818 0.021 112.017906 0.031 112.022537 0.021 112.031799 0.183 112.035324 0.075 112.037979 0.042 112.040222 0.228 112.050278 100.0 112.052589 1.531 112.054794 0.973 112.05806 0.785 112.064156 0.662 112.067963 0.438 112.073601 0.206 112.078751 0.088 112.083954 0.076 113.0345 0.055 117.054382 1.295 149.07637 0.029 149.714798 0.078 149.717667 0.053 173.523376 0.044 173.526016 0.025 207.605453 0.22 208.106949 0.035 228.096344 0.046 297.145813 0.026 END IONS BEGIN IONS TITLE=CCMSLIB00010142385 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142385 SCANS=12661 40.018147 0.239 41.03846 0.668 42.033733 0.755 43.017719 0.408 43.054092 0.727 45.033348 1.738 52.017998 0.843 53.038414 0.344 57.03323 0.249 67.028793 0.889 68.012794 0.78 69.033173 0.66 69.044395 4.47 71.023598 0.187 71.048851 0.642 73.028084 1.115 81.033234 0.243 94.03965 1.763 95.023651 12.608 95.030182 0.173 95.034653 0.201 99.043739 0.682 112.031799 0.372 112.040222 0.464 112.050163 100.0 112.058159 1.596 112.064163 1.347 112.068161 0.891 112.073814 0.419 112.078751 0.179 112.084007 0.155 117.054382 2.634 173.523849 0.09 207.605988 0.134 228.096344 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010142386 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142386 SCANS=12662 40.018147 0.433 41.03846 1.21 42.033733 1.366 43.017719 0.739 43.054092 1.315 45.033348 3.147 52.017998 1.526 53.038414 0.622 57.03323 0.451 67.028793 1.61 68.012794 1.412 69.033173 1.196 69.044395 8.093 71.023598 0.338 71.048828 1.163 73.028069 2.019 81.033165 0.44 94.03965 3.192 95.023651 22.826 95.030182 0.313 95.034653 0.363 99.043762 0.487 112.050194 100.0 112.058113 1.451 112.064171 1.17 112.068275 0.881 112.073624 0.341 112.078888 0.227 173.523849 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010142387 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142387 SCANS=12663 99.043678 0.372 112.040237 0.464 112.05011 100.0 112.058189 1.436 112.06411 1.347 112.068077 0.891 112.073776 0.418 112.084007 0.155 117.054337 2.175 207.605988 0.134 228.096344 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010142388 PEPMASS=228.098 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=MCE-DRUG NAME=2'-deoxycytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142388 SCANS=12664 71.048912 0.198 73.028168 0.216 81.033379 0.111 95.023842 0.193 99.04377 0.69 112.031799 0.376 112.040207 0.421 112.050209 100.0 112.058159 1.615 112.064232 1.084 112.068192 0.848 112.073944 0.424 112.078651 0.181 112.084 0.106 117.05442 2.666 END IONS BEGIN IONS TITLE=CCMSLIB00010142394 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142394 SCANS=12670 41.02602 0.724 41.038597 0.284 41.75095 0.044 42.033836 1.997 43.017841 0.458 44.013077 0.068 44.049469 0.071 44.979355 0.59 45.987175 0.058 50.009762 0.251 50.015079 0.318 51.022888 1.04 52.018139 0.3 52.03072 0.252 53.002151 0.162 53.025955 0.053 53.038532 2.017 54.009956 0.095 54.033787 0.163 55.017784 0.272 55.054173 0.281 56.049393 0.132 56.979294 0.054 57.987095 0.813 58.06506 0.12 58.994926 0.106 61.010624 0.073 62.989841 1.145 65.025932 0.057 65.038467 2.491 66.033707 0.099 66.046288 0.632 67.017708 5.684 67.041519 5.133 67.0541 0.14 68.012962 0.342 68.025566 0.108 68.049339 0.848 68.979202 0.203 69.033363 3.08 69.974457 0.223 69.987038 0.191 70.028618 1.088 70.994888 0.286 72.00264 0.059 76.017998 0.054 78.033707 2.992 79.017693 0.067 79.041512 1.032 79.054077 0.252 80.012924 0.054 80.049339 2.67 81.057167 0.684 81.98703 0.612 82.02861 0.29 82.064995 1.427 82.982292 0.218 82.994843 2.522 82.997032 0.041 83.049004 0.205 83.990089 0.293 84.002686 1.06 84.044296 0.064 84.997925 1.794 85.010635 0.108 86.005737 0.076 86.989761 0.086 91.041542 0.109 92.049324 5.124 92.979141 0.065 93.02079 0.1 93.033386 0.044 93.057182 1.916 93.987068 0.043 94.028603 0.811 94.064995 3.249 94.994858 0.079 95.012634 0.23 95.036438 3.455 95.049026 0.089 96.002678 0.111 96.044258 4.635 96.046974 0.061 96.997971 0.17 97.010597 0.11 97.028305 0.1 97.981987 0.125 98.005844 0.126 98.989845 0.051 99.013603 0.069 100.02137 0.045 106.028587 0.314 106.06498 1.056 107.036407 0.381 107.0728 4.337 108.044258 1.776 108.997948 0.818 109.052109 1.257 110.00576 17.996 110.009224 0.236 110.011543 0.064 110.023476 0.184 110.055466 0.078 110.059906 12.021 110.062126 0.096 110.064362 0.084 110.989861 0.04 111.013596 2.796 111.03138 0.167 111.044022 0.083 111.985001 0.254 112.021461 0.188 112.039192 0.75 114.000664 0.074 119.036484 0.084 120.044258 0.253 121.052055 0.243 122.005806 0.256 122.023499 0.067 122.059914 2.002 123.013634 0.143 123.031334 1.327 123.067764 0.34 124.021584 0.115 124.039146 1.148 124.075546 0.506 124.992859 0.24 125.046944 1.225 126.00071 0.887 126.037041 0.055 126.05481 0.865 127.008545 0.138 127.026161 0.081 127.062675 0.067 128.016373 0.068 128.070648 0.059 129.024353 0.05 129.995605 0.272 135.031311 0.168 135.055237 0.082 136.021561 0.071 136.039215 3.172 136.992798 0.056 137.047073 0.426 138.000732 5.143 138.003204 0.07 138.018417 0.35 138.022644 0.091 138.030045 0.303 138.034836 0.27 138.044235 0.085 138.048401 0.277 138.052567 0.174 138.05481 52.522999 138.060547 0.52 138.063599 0.143 138.066559 0.094 138.069824 0.042 138.074478 0.175 138.080078 0.382 138.087006 0.121 138.093994 0.092 139.002243 0.122 139.00853 16.188999 139.011139 0.066 139.014862 0.103 139.062714 0.077 140.016373 0.58 140.034103 0.194 140.07048 0.34 141.024353 0.064 141.041824 0.048 142.03212 0.089 142.049759 0.125 148.039444 0.055 149.047119 0.134 149.710999 0.076 149.713531 0.121 149.716034 0.152 149.719284 0.09 149.72522 0.067 150.000717 0.137 150.054886 1.101 151.008514 0.699 152.016327 0.659 152.03418 0.093 152.070465 2.565 152.987793 0.054 153.0242 0.369 153.041977 0.152 153.049149 0.105 153.078217 17.305 153.107666 0.137 153.995605 2.626 154.032043 1.566 154.04007 0.047 154.049683 14.221 154.056992 0.102 155.003357 0.466 156.011246 4.888 156.065399 2.093 157.019028 0.355 165.011902 0.521 165.024338 0.065 165.995697 0.338 166.031906 0.044 166.995071 0.138 166.997177 0.094 167.000381 0.284 167.003494 17.559 167.01091 0.119 168.011353 2.314 168.06543 6.384 169.019226 0.356 169.990723 0.122 170.026901 0.38 170.0448 0.068 170.081085 1.223 172.042709 0.396 173.518982 0.074 173.521698 0.086 173.524643 0.138 173.526505 0.103 181.019165 0.059 182.027054 4.6 183.034973 0.262 184.00621 0.178 184.06041 0.133 185.014206 0.815 185.052094 0.425 199.993027 0.256 200.010788 0.044 200.014389 0.062 200.020142 0.22 200.023346 0.249 200.026566 0.763 200.028732 0.657 200.037445 100.0 200.04628 0.34 200.048431 0.646 200.051605 0.23 200.05394 0.386 200.057877 0.142 200.060608 0.041 200.071396 0.261 200.081238 0.236 215.008942 0.135 305.535431 0.101 306.533234 0.06 366.071716 0.116 384.082153 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010142395 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142395 SCANS=12671 50.007885 0.176 50.01054 0.186 62.989765 0.178 65.038574 0.222 67.041496 0.255 69.033432 0.4 78.033867 0.249 80.049438 0.283 82.064972 0.316 92.049332 2.479 93.057175 2.411 94.064972 1.092 96.044167 0.288 106.064972 1.057 107.072807 9.283 108.044281 0.63 109.052574 0.283 110.00573 0.638 110.059906 3.648 111.013519 0.221 121.051949 0.296 122.059944 2.691 123.067856 0.554 124.039284 0.21 124.075523 0.505 125.047028 0.47 126.054649 0.176 135.055237 0.174 136.039337 4.058 138.001495 0.155 138.022644 0.194 138.030045 0.649 138.034836 0.577 138.05484 100.0 138.074478 0.375 138.080078 0.818 138.087006 0.258 138.093994 0.198 139.008545 3.093 140.070541 0.202 150.054749 0.24 152.070511 5.489 153.049149 0.224 153.078201 37.035 153.107666 0.292 153.995209 0.293 154.032928 0.419 154.049774 7.094 156.011383 0.783 156.065399 0.476 157.018875 0.179 165.011902 1.114 167.003571 4.186 168.011581 0.309 168.065475 2.277 169.019272 0.252 170.026505 0.195 170.081131 2.214 173.518982 0.158 173.527161 0.184 182.027084 2.494 185.014267 0.464 185.052094 0.91 199.993027 0.548 200.037415 88.815002 200.05394 0.826 200.071396 0.558 200.081238 0.504 215.008942 0.29 305.535431 0.215 306.533234 0.128 366.071716 0.249 384.082153 2.234 END IONS BEGIN IONS TITLE=CCMSLIB00010142396 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142396 SCANS=12672 62.989765 0.178 65.038574 0.222 67.041496 0.255 69.033432 0.4 78.033867 0.249 80.049438 0.283 82.064972 0.316 92.049332 2.479 93.057175 2.411 94.064972 1.092 96.044167 0.288 106.064972 1.057 107.072815 9.283 108.044281 0.63 109.052574 0.283 110.00573 0.638 110.059906 3.648 111.013519 0.221 121.051949 0.296 122.059959 2.691 123.067856 0.554 124.039284 0.21 124.075523 0.505 125.047028 0.47 126.054649 0.176 135.055237 0.174 136.039337 4.058 138.001495 0.155 138.022644 0.194 138.030045 0.649 138.034836 0.577 138.05484 100.0 138.074478 0.375 138.080078 0.818 138.087006 0.258 138.093994 0.198 139.008545 3.093 140.070541 0.202 150.054749 0.24 152.070526 5.489 153.077545 0.19 153.995209 0.293 154.032928 0.419 154.049774 7.094 156.011383 0.783 156.065399 0.476 157.018875 0.179 165.011902 1.114 167.003571 4.186 168.011581 0.309 168.065536 1.464 169.019272 0.252 170.026505 0.195 173.518784 0.158 182.027084 2.494 185.014267 0.464 185.052124 0.769 200.037613 7.57 215.009735 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010142397 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142397 SCANS=12673 50.01054 0.209 107.072807 1.79 122.059792 0.206 138.054855 18.289 152.07019 0.21 153.049149 0.252 153.078232 41.699001 168.06546 2.564 170.081223 2.206 173.519196 0.174 185.052139 1.025 199.993027 0.617 200.03743 100.0 200.071396 0.628 200.080963 0.568 215.009277 0.287 305.535431 0.242 306.533234 0.144 366.071716 0.281 384.082153 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010142398 PEPMASS=384.082 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=MCE-DRUG NAME=pantoprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142398 SCANS=12674 50.007885 0.284 107.0728 4.404 122.059898 0.588 138.054794 45.766998 152.070404 0.647 153.078186 55.389 153.107666 0.474 168.06543 3.061 170.081039 3.587 173.527161 0.299 185.052032 1.469 200.037354 100.0 200.05394 1.338 200.081543 0.704 215.008194 0.469 384.082062 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010142399 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142399 SCANS=12675 51.022949 1.517 52.018257 0.149 53.00219 0.42 53.03862 0.282 55.021442 0.206 63.022942 0.23 65.038513 14.895 68.524635 0.143 70.028244 0.544 77.03849 6.204 78.046219 0.142 89.038483 3.637 90.03376 1.344 91.041634 0.236 91.054131 1.404 92.049377 25.062 92.052765 0.2 95.049065 5.202 100.038712 0.67 102.03376 0.371 102.046272 0.126 103.041542 1.578 103.054169 0.455 104.049286 0.945 105.044647 0.87 110.059952 0.442 114.03373 0.161 115.041634 0.193 115.054176 0.718 116.049385 13.561 116.051521 0.257 117.04467 0.576 117.057213 0.533 118.052521 0.798 118.06517 0.116 119.060249 0.287 120.044327 0.609 127.041473 0.163 128.049362 1.571 129.044617 1.173 129.057205 0.478 130.039871 0.965 130.05249 1.053 134.059982 1.416 135.055008 0.192 139.054153 0.349 140.049484 0.193 141.044754 0.178 141.069916 0.32 142.05249 2.356 143.060272 4.753 144.044357 0.278 144.055603 0.491 146.059998 0.221 147.055252 0.489 149.682251 0.119 149.69957 0.174 149.705566 0.473 149.710175 0.6 149.715637 0.962 149.717697 0.636 149.721008 0.562 149.727325 0.484 149.730927 0.183 149.744614 0.151 151.054138 0.21 152.061996 0.158 153.044861 0.292 154.052475 0.374 155.060181 0.266 159.055222 0.121 163.05426 0.132 164.049545 0.182 165.069824 1.092 166.065094 1.637 167.072891 20.073999 168.055695 0.213 168.080688 15.797 169.063843 0.904 169.08812 0.407 170.071274 4.315 171.055222 1.075 173.515671 0.255 173.5177 0.307 173.522308 0.411 173.525253 0.506 173.530624 0.386 176.049469 0.136 177.057343 0.392 178.065231 0.304 179.060303 0.128 179.072983 0.467 180.08075 0.209 184.075699 0.192 188.049469 0.623 189.057266 0.436 190.065018 1.475 191.060394 0.344 191.072845 0.983 192.068115 2.053 192.080704 0.492 193.06456 0.22 193.075958 2.687 194.060013 0.406 194.083755 3.44 195.091431 1.0 201.057281 0.515 202.065125 0.358 203.060287 0.425 203.072922 0.445 204.055679 0.257 204.068283 0.213 204.080704 2.089 205.076019 0.709 205.088287 0.126 206.083801 0.627 207.079071 0.565 214.051987 0.131 215.060379 0.886 216.068237 1.546 217.06366 0.211 217.076019 1.197 218.071442 0.423 218.083908 10.647 219.079193 2.994 219.091675 30.896 219.101898 0.109 219.104218 0.227 220.067032 0.157 220.070343 0.133 220.074356 0.496 220.076904 0.643 220.086899 100.0 220.092087 0.476 220.096848 0.591 220.099609 0.76 220.10318 0.309 220.106705 0.218 220.109985 0.136 220.117599 0.11 221.070953 0.211 221.090103 0.165 227.060684 0.147 228.068253 0.279 229.076019 2.002 230.071274 0.786 230.083649 0.159 231.079117 0.692 243.079117 1.278 244.086899 11.273 245.094711 3.489 246.087692 0.258 246.090607 0.119 246.095062 0.123 246.102478 39.736 246.117523 0.144 247.086441 0.111 247.110565 0.383 248.117798 0.414 274.074493 0.166 274.080017 0.371 274.083405 0.403 274.097473 67.554001 274.111572 0.307 274.115021 0.515 276.11377 0.272 416.207733 5.086 434.219421 2.184 END IONS BEGIN IONS TITLE=CCMSLIB00010142400 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142400 SCANS=12676 70.028244 2.816 100.038712 3.469 104.048866 1.43 116.048782 1.55 143.059906 2.668 168.080368 8.404 169.08812 2.105 171.055054 3.542 173.515671 1.321 173.5177 1.59 173.522888 2.127 173.526459 2.103 173.530624 1.999 195.091293 5.177 219.0914 3.242 220.086899 8.902 244.087463 1.308 245.09494 1.544 246.102478 33.756001 247.110565 1.985 248.117798 2.146 274.097565 100.0 276.11377 1.408 416.208862 5.06 434.219421 11.306 END IONS BEGIN IONS TITLE=CCMSLIB00010142401 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142401 SCANS=12677 70.028244 7.078 100.038712 8.721 104.048866 3.594 116.048782 3.897 143.059906 6.707 168.080368 21.127001 169.08812 5.292 171.055054 8.905 173.5177 3.998 173.526459 5.286 195.091293 13.015 219.0914 8.151 220.086899 22.378 244.087463 3.287 245.09494 3.881 246.102478 84.859001 247.110565 4.99 248.117798 5.394 274.097656 100.0 276.11377 3.539 END IONS BEGIN IONS TITLE=CCMSLIB00010142402 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142402 SCANS=12678 173.515671 1.321 173.522888 2.127 274.097443 100.0 416.20929 5.06 END IONS BEGIN IONS TITLE=CCMSLIB00010142403 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142403 SCANS=12679 173.530624 2.875 274.097656 100.0 416.208374 6.214 434.219421 16.261 END IONS BEGIN IONS TITLE=CCMSLIB00010142404 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142404 SCANS=12680 70.028603 6.973 100.038643 7.346 143.059998 8.211 168.080475 23.245001 169.088531 7.551 171.055145 7.442 173.526459 10.917 195.091202 16.132 219.091629 9.273 220.08728 28.296 246.102631 79.171997 247.110229 8.323 274.097748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142405 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142405 SCANS=12681 173.515671 2.293 274.097626 100.0 416.211151 5.655 END IONS BEGIN IONS TITLE=CCMSLIB00010142406 PEPMASS=434.219 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=MCE-DRUG NAME=1316214-52-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142406 SCANS=12682 173.531708 1.801 274.097565 100.0 416.208496 6.214 434.218964 16.261 END IONS BEGIN IONS TITLE=CCMSLIB00010142407 PEPMASS=988.492 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=MCE-DRUG NAME=Carbetocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O INCHI=InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 INCHIAUX=NSTRIRCPWQHTIA-DTRKZRJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142407 SCANS=12683 70.064796 61.787998 84.043991 31.339001 86.096024 59.226002 99.0261 30.239 144.047577 38.019001 149.712784 26.104 150.09082 35.389 173.513611 40.511002 173.519257 80.874001 173.522293 100.0 173.532852 55.152 211.144028 48.792 285.192566 73.402 END IONS BEGIN IONS TITLE=CCMSLIB00010142408 PEPMASS=988.492 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=MCE-DRUG NAME=Carbetocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O INCHI=InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 INCHIAUX=NSTRIRCPWQHTIA-DTRKZRJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142408 SCANS=12684 70.064796 76.401001 84.043991 38.75 86.096039 73.233002 99.0261 37.390999 144.047577 47.009998 149.712784 32.278 150.09082 43.757999 173.519257 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142409 PEPMASS=988.492 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=MCE-DRUG NAME=Carbetocin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O INCHI=InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 INCHIAUX=NSTRIRCPWQHTIA-DTRKZRJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142409 SCANS=12685 86.095985 30.356001 173.513611 40.511002 173.521759 100.0 173.532852 55.152 211.144028 48.792 285.192383 45.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010142412 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142412 SCANS=12688 41.03867 0.182 42.033772 5.033 44.013134 0.082 44.049526 0.313 50.015125 0.129 51.022957 6.138 52.030773 0.158 53.002232 0.556 53.038609 4.692 54.033855 0.732 55.017879 0.805 56.0495 1.231 63.022919 0.776 64.018173 0.082 65.038559 0.246 66.025902 0.227 66.0298 0.189 66.033806 0.937 67.041626 4.237 68.013062 1.496 68.049515 0.182 70.028702 0.119 75.022873 0.146 76.030724 0.096 77.038536 7.015 78.033798 0.139 78.046341 1.03 79.041618 0.171 79.054024 1.319 80.049431 20.795 80.051559 0.297 81.033463 0.165 81.044693 1.687 82.028717 0.325 83.060341 1.263 90.033798 0.788 91.054092 0.268 92.036949 0.101 93.044701 6.354 93.069733 1.001 95.049095 19.216 95.051811 0.282 96.044373 0.467 102.046356 1.165 103.050056 0.109 103.054153 21.718 103.057549 0.214 103.059341 0.092 103.061348 0.195 104.049408 1.829 104.061913 6.382 105.033348 25.341 105.041199 0.218 105.044754 3.29 105.057159 10.02 105.069679 3.478 106.052528 0.338 107.060341 7.747 107.085556 0.165 108.044357 3.312 108.046646 0.076 117.044708 0.753 118.028748 0.102 118.052635 0.082 118.064888 0.166 119.049004 0.924 120.080635 5.912 120.091095 0.154 121.064728 7.925 121.066849 0.111 126.054924 0.248 130.065048 6.013 131.043259 0.26 131.049088 45.846001 131.051422 0.401 131.053909 0.5 131.056915 0.102 131.060226 6.934 131.062637 0.08 131.072556 0.306 132.056778 3.274 133.052155 8.953 134.04744 0.326 134.071243 0.578 135.045746 0.137 135.049164 0.575 135.055191 88.290001 135.057602 1.317 135.060547 0.661 135.06308 0.338 135.065445 1.163 135.073669 1.008 135.0793 0.835 135.086487 0.223 136.039307 0.134 136.051819 1.2 137.047073 1.17 147.091522 0.19 148.075577 16.257999 148.087189 0.249 149.711426 0.283 149.714447 0.321 149.717361 0.327 160.050537 0.477 173.520081 0.166 173.522156 0.08 173.524536 0.163 173.52655 0.084 236.118423 0.199 264.046509 0.674 264.060242 0.323 264.096588 0.186 264.100311 0.161 264.113281 100.0 264.13028 0.226 264.133972 0.123 264.166077 0.675 264.179169 0.768 264.199036 0.297 281.140015 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010142413 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142413 SCANS=12689 42.033752 5.033 53.038448 0.182 66.025902 0.227 66.03035 0.189 77.038498 0.746 78.046158 0.528 79.054001 1.319 80.049225 1.031 91.053978 0.268 93.044579 0.37 93.069702 1.001 95.04895 2.526 102.046188 0.193 103.054047 11.059 103.061348 0.195 104.049339 0.354 104.06189 6.382 105.03331 25.341 105.04068 0.218 105.042877 0.252 105.046387 0.4 105.057114 10.02 105.069656 3.478 107.060242 1.403 107.085579 0.165 108.044418 0.221 118.064713 0.166 119.048988 0.924 120.080612 5.912 120.091095 0.154 121.064659 3.175 130.065002 6.013 131.048996 26.167 131.060074 3.043 131.072556 0.306 132.056763 3.274 133.052139 8.953 134.071213 0.578 135.055038 76.002998 135.065292 1.163 135.073669 1.008 135.0793 0.835 135.086487 0.223 136.051804 1.2 137.047073 1.17 147.091522 0.19 148.075546 16.257999 148.087189 0.249 149.711426 0.283 160.050522 0.477 173.520081 0.166 173.52475 0.159 236.118423 0.199 264.046509 0.674 264.060242 0.323 264.113312 100.0 264.166077 0.675 264.179169 0.768 264.199036 0.297 281.140015 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010142414 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142414 SCANS=12690 42.033756 13.656 53.038448 0.494 77.038498 2.023 78.046158 1.431 79.054001 3.579 80.049225 2.796 91.053978 0.727 93.044579 1.004 93.069702 2.717 95.04895 6.854 102.046188 0.524 103.054047 30.003 103.061348 0.53 104.049339 0.96 104.06189 17.316 105.03331 68.753998 105.04068 0.592 105.042877 0.683 105.046387 1.085 105.057114 27.184 105.069679 9.435 107.060242 3.806 107.085579 0.447 108.044418 0.599 118.064713 0.45 119.048988 2.508 120.080627 16.039 120.091095 0.419 121.064659 8.615 130.065048 16.313999 131.049026 70.992996 131.06015 8.257 131.072556 0.831 132.056839 8.883 133.052155 24.291 134.071213 1.569 135.055191 100.0 135.064926 1.229 135.074066 0.693 135.079453 0.819 136.051804 3.257 137.047073 3.174 148.075668 41.095001 160.050446 1.293 173.520081 0.451 236.118744 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010142415 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142415 SCANS=12691 42.033661 0.317 105.03318 0.679 105.069458 0.71 120.080399 0.435 130.064697 0.882 131.048828 17.539 131.059128 0.315 132.056625 2.574 133.052002 0.557 135.054901 100.0 135.065704 1.53 135.073563 1.327 135.078903 1.099 135.086487 0.293 147.091522 0.25 148.075394 21.392 148.087189 0.327 160.050644 0.43 173.52475 0.21 236.118118 0.262 264.113403 66.584 264.178864 0.446 281.141022 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010142416 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142416 SCANS=12692 66.025902 0.227 66.03035 0.189 131.049667 2.383 132.056931 0.233 135.055267 26.707001 135.064484 0.377 135.079987 0.411 148.075775 2.543 149.711426 0.283 264.046509 0.674 264.060242 0.323 264.113251 100.0 264.166077 0.675 264.179321 0.768 264.199036 0.297 281.139954 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010142417 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142417 SCANS=12693 42.03376 13.656 53.038448 0.494 77.038498 2.023 78.046158 1.431 79.054001 3.579 80.049225 2.796 91.053978 0.727 93.044579 1.004 93.069702 2.717 95.04895 6.854 102.046188 0.524 103.054047 30.003 103.061348 0.53 104.049339 0.96 104.061874 17.316 105.033318 68.753998 105.04068 0.592 105.042877 0.683 105.046387 1.085 105.057114 27.184 105.069687 9.435 107.060242 3.806 107.085579 0.447 108.044418 0.599 118.064713 0.45 119.048988 2.508 120.080635 16.039 120.091095 0.419 121.064667 8.615 130.065048 16.313999 131.049026 70.992996 131.06015 8.257 131.072556 0.831 132.056839 8.883 133.052155 24.291 134.071213 1.569 135.055191 100.0 135.064926 1.229 135.074066 0.693 135.079453 0.819 136.051804 3.257 137.047073 3.174 148.075668 41.095001 160.050446 1.293 173.520081 0.451 236.118744 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010142418 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142418 SCANS=12694 42.033661 0.317 105.03318 0.679 105.069458 0.71 120.080399 0.435 130.064697 0.882 131.048828 17.539 131.059128 0.315 132.056625 2.574 133.052002 0.557 135.054901 100.0 135.065704 1.53 135.073563 1.327 135.078903 1.099 135.086487 0.293 147.091522 0.25 148.075394 21.392 148.087189 0.327 160.050644 0.43 173.52475 0.21 236.118118 0.262 264.113403 66.584 264.178864 0.446 281.141022 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010142419 PEPMASS=281.14 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=MCE-DRUG NAME=199433-58-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1 INCHI=InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1 INCHIAUX=JTVBXQAYBIJXRP-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142419 SCANS=12695 66.025902 0.227 66.03035 0.189 131.049667 2.383 132.056931 0.233 135.055283 26.707001 135.064484 0.377 135.079987 0.411 148.075775 2.543 264.046509 0.674 264.060242 0.323 264.113251 100.0 264.166077 0.675 264.179321 0.768 264.199036 0.297 281.139954 12.209 END IONS BEGIN IONS TITLE=CCMSLIB00010142420 PEPMASS=286.049 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=MCE-DRUG NAME=NIFURATEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ INCHIAUX=SRQKTCXJCCHINN-NYYWCZLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142420 SCANS=12696 44.979412 10.574 46.994965 26.666 61.01046 100.0 67.041656 4.983 74.005737 26.408001 102.037056 45.867001 119.060387 4.793 120.044441 5.961 121.039238 8.065 149.715546 15.345 158.976028 8.404 168.040375 10.115 173.523132 9.48 194.056198 39.439999 199.03418 8.563 200.034515 11.311 242.060074 45.715 286.049438 9.672 END IONS BEGIN IONS TITLE=CCMSLIB00010142421 PEPMASS=286.049 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=MCE-DRUG NAME=NIFURATEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ INCHIAUX=SRQKTCXJCCHINN-NYYWCZLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142421 SCANS=12697 46.994865 26.666 61.01046 100.0 74.005623 26.408001 102.036903 31.952999 121.039238 8.065 158.976028 8.404 168.040375 10.115 173.522675 9.354 194.056244 39.439999 199.03418 8.563 200.034515 11.311 242.060074 45.715 286.049438 9.672 END IONS BEGIN IONS TITLE=CCMSLIB00010142422 PEPMASS=286.049 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=MCE-DRUG NAME=NIFURATEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ INCHIAUX=SRQKTCXJCCHINN-NYYWCZLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142422 SCANS=12698 46.994865 35.581001 61.010456 100.0 74.005653 35.237 173.522675 12.481 END IONS BEGIN IONS TITLE=CCMSLIB00010142423 PEPMASS=286.049 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=MCE-DRUG NAME=NIFURATEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ INCHIAUX=SRQKTCXJCCHINN-NYYWCZLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142423 SCANS=12699 61.010437 100.0 74.005585 24.285999 102.036865 31.952999 121.039238 8.065 158.976028 8.404 168.04039 10.115 194.056335 18.426001 242.059814 9.406 END IONS BEGIN IONS TITLE=CCMSLIB00010142424 PEPMASS=286.049 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=MCE-DRUG NAME=NIFURATEL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ INCHIAUX=SRQKTCXJCCHINN-NYYWCZLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142424 SCANS=12700 61.010494 100.0 74.005615 10.753 102.036949 43.358002 168.040344 10.538 194.056198 53.729 199.03418 11.666 200.034515 15.409 242.060135 62.277 286.049438 13.176 END IONS BEGIN IONS TITLE=CCMSLIB00010142425 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142425 SCANS=12701 41.038681 5.692 42.033916 1.758 43.054367 0.294 44.049583 0.219 50.015144 10.823 51.02298 0.173 52.018211 0.448 52.030796 0.079 53.002289 0.504 53.038612 0.449 54.010056 0.203 54.033863 0.405 55.017879 0.242 55.041679 0.163 55.054283 10.846 56.049515 1.011 57.069954 0.171 62.015152 0.112 63.022911 5.476 64.01815 0.141 65.002151 0.131 65.038589 4.912 66.009995 0.746 66.033806 0.193 67.041626 2.038 67.054245 1.216 68.025642 0.158 68.049507 1.265 69.069885 0.728 70.06514 16.764 70.068832 0.24 75.010315 0.096 76.018143 2.89 77.002159 10.683 77.025963 13.245 77.028519 0.147 78.009979 20.191 78.012077 0.34 79.017883 0.095 79.041435 0.197 79.046776 0.179 79.054276 0.442 80.013123 0.142 80.049484 0.346 81.057281 0.128 81.069946 0.683 82.065147 10.234 83.072937 0.347 84.080803 3.945 84.086777 0.157 90.033813 1.464 92.049492 1.855 93.033554 0.4 94.028717 0.175 94.065125 1.438 95.036514 0.402 95.049171 0.401 95.085663 0.215 96.020561 0.48 96.044319 0.101 96.080803 8.22 99.091682 0.988 105.020905 1.551 106.004906 19.907 106.007065 0.109 106.009125 0.19 108.080765 0.176 109.088661 0.419 110.09642 7.374 115.054169 0.12 120.044441 3.456 122.060089 0.216 122.096504 1.045 123.031464 1.228 124.084602 0.222 124.090858 0.593 124.095116 0.388 124.101402 0.173 124.106781 0.594 124.109238 0.961 124.112106 100.0 124.114151 1.227 124.117386 0.605 124.120422 0.374 124.124924 0.077 124.129044 0.684 124.133514 0.889 124.139366 0.249 124.14537 0.179 125.070969 0.913 133.015869 10.368 133.027008 1.388 141.138596 2.616 146.046082 0.157 148.032272 0.306 148.039352 52.689999 148.046188 0.267 148.048386 0.076 148.067535 0.365 149.711273 0.115 149.714371 0.16 149.716324 0.224 149.719467 0.078 149.722061 0.121 150.054886 0.208 151.019196 0.101 151.026489 32.723 151.029984 0.085 151.054993 0.198 160.973297 0.166 161.021927 0.091 167.117966 1.567 169.037201 0.083 173.5224 0.22 173.526215 0.227 176.009933 0.286 176.036377 0.202 176.045654 47.234001 176.05452 0.211 176.074265 0.222 176.081848 0.368 179.03273 0.52 193.07254 0.473 213.090546 0.174 228.138641 0.171 246.124863 0.211 247.120056 0.206 256.119385 0.279 274.130219 2.233 288.170959 2.351 316.176636 93.321999 316.264404 0.595 316.285828 0.207 316.318939 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010142426 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142426 SCANS=12702 41.038761 2.186 42.033966 1.556 43.054367 0.294 44.049599 0.219 53.002312 0.504 54.010086 0.203 55.017891 0.242 55.054325 7.812 56.049564 0.789 57.069954 0.171 65.038658 3.201 67.041595 0.243 67.054276 1.216 68.049553 1.265 69.069916 0.728 70.065147 16.764 70.068832 0.24 77.026169 0.745 78.010338 0.164 79.041206 0.197 79.046776 0.179 79.054329 0.442 80.049538 0.281 81.069977 0.683 82.06517 10.234 83.072937 0.347 84.080841 3.945 84.086777 0.157 92.049545 1.855 93.033737 0.233 94.065193 0.6 95.049164 0.401 95.0858 0.215 96.080841 8.22 99.091682 0.988 105.021027 0.326 106.005074 2.419 109.088783 0.419 110.096481 5.3 120.044525 2.279 122.060089 0.216 122.096535 1.045 123.031586 0.279 124.084602 0.222 124.090858 0.593 124.095116 0.388 124.101402 0.173 124.112114 100.0 124.12043 0.374 124.129044 0.684 124.133514 0.889 124.139366 0.249 124.14537 0.179 125.070976 0.913 133.016022 8.984 141.138596 2.616 148.039429 52.689999 148.067535 0.365 150.054825 0.189 151.026596 32.723 151.054993 0.198 160.973297 0.166 167.117966 1.567 173.521851 0.22 173.526627 0.227 176.009933 0.286 176.045731 47.234001 176.074265 0.222 176.081848 0.368 193.07254 0.473 213.090546 0.174 228.138641 0.171 246.124863 0.211 247.120056 0.206 256.119385 0.279 274.130219 2.233 288.170959 2.351 316.176636 93.321999 316.264404 0.595 316.285828 0.207 316.318939 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010142427 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142427 SCANS=12703 41.03875 4.104 42.033962 2.922 43.054325 0.552 44.049618 0.411 53.002312 0.946 54.010086 0.381 55.017891 0.454 55.05434 14.669 56.049587 1.481 65.038658 6.011 67.041595 0.455 67.054298 2.284 68.049561 2.375 69.069916 1.367 70.065193 28.931 70.068771 0.45 77.026169 1.398 78.010338 0.308 79.054329 0.83 80.049538 0.528 81.070023 1.282 82.065201 19.216 83.072891 0.652 84.080872 7.407 84.086777 0.294 92.049561 3.483 93.033737 0.438 94.065224 1.126 95.049164 0.753 95.085754 0.404 96.080872 15.436 99.09169 0.753 105.021027 0.611 106.005081 4.543 109.088783 0.787 110.096542 9.951 120.04451 4.279 122.096558 1.962 123.031586 0.524 124.090927 0.643 124.095177 0.487 124.101402 0.325 124.112236 100.0 124.129318 0.567 124.13343 0.766 125.070976 0.74 133.016037 16.870001 141.138885 0.606 148.039505 98.936996 148.067429 0.554 151.026611 61.445 151.054993 0.372 173.526627 0.426 176.045807 57.119999 176.081909 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010142428 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142428 SCANS=12704 70.064972 1.333 79.041206 0.211 79.046776 0.192 84.08075 0.222 99.091614 0.334 110.096237 0.808 124.111832 26.681 124.120483 0.401 124.128296 0.265 125.070625 0.32 141.138443 2.495 148.039169 4.077 167.117798 1.68 173.521606 0.236 176.045532 3.565 228.138641 0.183 246.124863 0.226 247.119583 0.177 256.119965 0.183 274.130127 2.393 288.170837 2.52 316.176636 100.0 316.264404 0.638 316.285828 0.221 316.318939 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010142429 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142429 SCANS=12705 41.038788 0.944 42.033974 0.632 43.054451 0.153 44.049576 0.154 55.054279 2.762 56.049496 0.271 57.069954 0.171 65.038673 0.512 67.054245 0.629 68.049538 0.582 69.069901 0.265 70.065117 16.764 70.068893 0.217 81.069908 0.471 82.065109 6.223 83.073021 0.198 84.080788 2.327 92.049507 0.478 94.065117 0.259 95.085854 0.18 96.080795 4.659 99.091698 0.988 106.005035 0.181 109.088783 0.244 110.096443 5.271 120.044579 0.759 122.060089 0.216 122.096504 0.885 124.084602 0.222 124.09082 0.593 124.095078 0.388 124.112114 100.0 124.120338 0.209 124.129189 0.684 124.133553 0.889 124.139366 0.249 124.14537 0.179 125.071091 0.913 133.015915 1.505 141.138702 2.616 148.039383 52.646 148.067612 0.365 150.054825 0.189 151.026535 5.414 160.973297 0.166 167.118271 0.82 173.52211 0.207 176.009933 0.286 176.045685 47.234001 176.074265 0.222 176.081818 0.368 193.07254 0.473 213.090546 0.174 247.120438 0.206 256.119049 0.279 274.130493 0.784 288.17218 0.255 316.177277 2.228 END IONS BEGIN IONS TITLE=CCMSLIB00010142430 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142430 SCANS=12706 41.038719 6.095 42.033936 4.169 55.054325 14.01 65.038582 6.396 67.054184 2.869 68.049583 2.8 70.065163 28.566999 82.065147 18.587999 84.080833 5.753 92.049423 3.536 96.080833 13.682 106.004944 4.29 110.096512 9.976 120.04422 3.637 122.096214 2.346 124.101402 2.42 124.112183 97.164001 133.015976 38.620998 148.039444 100.0 151.026535 38.859001 173.526627 3.174 176.045685 55.292 END IONS BEGIN IONS TITLE=CCMSLIB00010142431 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142431 SCANS=12707 124.111542 16.837 141.138199 1.423 148.039001 3.178 167.117096 0.827 176.045197 2.015 274.129974 1.581 288.17099 1.929 316.176697 100.0 316.319946 0.905 END IONS BEGIN IONS TITLE=CCMSLIB00010142432 PEPMASS=316.177 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=MCE-DRUG NAME=6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2 INCHI=InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) INCHIAUX=KSEYRUGYKHXGFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142432 SCANS=12708 41.038616 1.264 55.053978 2.92 70.064842 16.798 82.064835 6.362 84.080513 2.515 96.080513 4.768 110.096138 5.205 124.111809 100.0 124.120338 1.433 133.015701 4.353 141.138428 1.943 148.039169 48.487999 151.026413 3.2 176.045563 45.875999 316.177734 2.503 END IONS BEGIN IONS TITLE=CCMSLIB00010142443 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142443 SCANS=12719 44.013142 0.174 58.517185 0.069 58.769485 0.085 59.021744 0.159 65.038528 0.122 66.020676 0.064 73.27784 0.204 75.022949 0.088 83.029045 0.187 89.038521 0.366 91.054138 0.436 107.029068 0.156 109.044716 0.27 113.038574 0.067 114.046326 0.079 115.054146 0.403 116.049385 0.251 120.036842 0.215 128.061935 0.268 132.037064 0.067 133.044708 0.443 134.039963 0.074 139.054138 0.098 140.049393 0.33 146.05246 0.123 149.703369 0.133 149.71344 0.066 149.715698 0.355 149.718185 0.133 152.06192 0.535 157.044556 0.134 158.039948 0.328 163.054092 0.338 164.049896 0.065 164.061951 0.177 165.069839 0.449 170.052567 0.875 171.047821 0.111 173.521713 0.091 173.5242 0.323 174.046417 0.088 175.054581 0.065 176.061981 0.18 177.057358 0.271 181.044769 0.26 182.040009 0.062 182.052689 0.263 183.06044 1.498 184.055695 0.246 185.063522 0.414 187.054443 0.351 188.049637 0.11 188.061966 0.759 189.057159 0.117 189.069839 2.835 190.065063 0.777 191.072906 0.16 192.080734 0.106 193.044525 0.128 193.064728 0.099 194.052536 1.615 195.047775 0.807 195.060394 0.206 196.055695 0.142 196.068207 0.84 197.0634 0.113 199.054138 0.069 200.049316 0.142 201.057205 0.921 201.069901 0.1 202.065094 0.188 203.07283 0.156 204.080597 0.132 205.044708 0.106 206.052719 0.114 207.048462 0.094 207.06041 7.052 208.055695 1.523 208.068253 1.317 209.063507 1.411 209.076096 2.816 210.071396 0.287 211.055344 0.062 212.087021 0.607 214.065125 3.614 215.072952 1.666 216.080841 2.612 217.088699 0.309 218.052597 0.269 218.059982 0.17 219.047791 0.331 219.060577 0.243 220.05571 1.174 220.068344 0.902 220.074875 0.198 221.050919 0.11 221.063583 17.566 221.076263 0.472 222.065689 0.062 222.071457 1.299 223.079361 0.733 227.073105 0.141 228.055634 0.094 228.081024 0.236 231.047943 0.061 232.055771 0.553 233.063522 1.948 234.057571 0.157 234.060165 0.11 234.071335 24.497999 234.082367 0.114 234.085129 0.18 234.08905 0.078 235.061218 0.137 235.065216 0.302 235.068115 0.212 235.079193 44.341999 235.090302 0.268 235.093109 0.305 235.097137 0.085 236.031113 0.27 236.043808 0.23 236.056641 0.071 236.060364 0.059 236.065247 0.075 236.068848 0.193 236.072861 0.457 236.07576 0.417 236.086945 75.925003 236.092148 1.236 236.09787 0.557 236.101044 0.535 236.105026 0.228 236.109024 0.104 236.143723 0.28 237.070969 0.132 237.090576 0.418 237.095383 0.218 238.066223 0.738 239.074158 0.131 240.081924 0.893 245.0634 0.215 246.071335 0.636 247.079254 0.622 248.087036 5.37 249.094757 0.278 250.066193 0.156 250.102509 1.385 251.073944 0.309 252.082062 0.066 253.053406 0.177 264.060333 0.066 264.065063 0.23 264.068451 0.157 264.081787 36.109001 264.095001 0.158 264.098297 0.233 264.103271 0.113 265.085266 0.208 265.113373 0.092 267.069092 0.094 268.076843 0.972 276.082001 1.123 280.077057 0.1 292.100555 0.132 293.030151 0.362 293.048584 0.262 293.078033 0.142 293.083588 0.214 293.088989 0.696 293.093048 0.788 293.108429 100.0 293.12384 0.489 293.127838 0.605 293.133759 0.273 293.138733 0.184 293.185913 0.397 293.207092 0.135 294.111908 0.624 324.151062 0.475 END IONS BEGIN IONS TITLE=CCMSLIB00010142444 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142444 SCANS=12720 73.279007 0.222 149.703369 0.236 149.716278 0.229 173.525177 0.297 189.069824 0.477 209.07608 0.761 212.087082 1.076 215.072937 0.302 216.080872 0.658 220.074173 0.352 221.06398 2.938 222.071487 1.575 223.079803 0.569 234.073044 0.431 235.079437 12.816 236.031113 0.479 236.043808 0.407 236.087158 78.966003 236.143723 0.497 237.091995 0.549 239.073837 0.232 240.081955 1.584 248.087189 4.147 249.094635 0.422 250.06601 0.277 250.102005 0.618 251.073761 0.548 264.08194 17.0 268.076996 1.725 276.082397 0.663 293.030151 0.642 293.048584 0.465 293.10849 100.0 293.185913 0.705 293.207092 0.239 294.111969 0.727 324.151062 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010142445 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142445 SCANS=12721 173.525711 0.376 189.069824 0.604 209.07608 0.963 212.087082 1.363 215.072937 0.383 216.080872 0.833 220.074173 0.445 221.06398 3.72 222.071487 1.995 223.079803 0.72 234.073044 0.546 235.079437 16.23 236.031113 0.607 236.043808 0.516 236.087158 100.0 236.143723 0.63 237.091995 0.695 239.073837 0.294 240.081955 2.005 248.087189 5.252 249.094635 0.534 250.06601 0.351 250.102005 0.783 251.073761 0.693 264.08194 21.528 268.076996 2.185 276.082397 0.839 293.108765 3.935 END IONS BEGIN IONS TITLE=CCMSLIB00010142446 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142446 SCANS=12722 73.279007 0.222 293.030304 0.637 293.048584 0.465 293.10849 100.0 293.186218 0.705 293.207092 0.239 294.111847 0.727 324.151276 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010142447 PEPMASS=324.151 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=MCE-DRUG NAME=RUCAPARIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1 INCHI=InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) INCHIAUX=HMABYWSNWIZPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142447 SCANS=12723 149.703369 0.257 149.716278 0.249 173.524612 0.311 264.08194 0.268 293.030029 0.698 293.10849 100.0 293.185516 0.631 294.112091 0.783 324.150665 0.542 END IONS BEGIN IONS TITLE=CCMSLIB00010142453 PEPMASS=442.135 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=MCE-DRUG NAME=741713-40-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1 INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142453 SCANS=12729 42.03389 1.635 55.041622 3.249 55.054028 4.922 56.049377 17.024 63.022831 2.402 70.065018 1.452 78.984695 2.839 82.064827 7.386 83.072662 10.176 84.080505 100.0 95.023895 1.706 100.011742 2.507 108.011101 24.584999 115.035255 1.477 128.006653 13.091 137.045776 1.478 141.025681 1.909 149.708206 2.205 149.714172 3.08 149.716248 6.477 149.719833 3.487 149.723389 2.893 149.731552 1.299 156.001541 2.869 161.107086 2.296 162.058182 79.417999 171.025131 31.406 173.517548 2.934 173.522064 3.014 173.524109 5.024 173.526703 2.198 173.528732 3.866 174.012253 4.574 218.059967 2.0 221.0634 3.755 237.058228 2.192 246.054657 4.218 261.078125 5.233 281.084961 14.485 442.135681 33.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010142454 PEPMASS=442.135 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=MCE-DRUG NAME=741713-40-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1 INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142454 SCANS=12730 55.053944 4.922 56.049255 5.793 82.064781 7.386 83.072624 10.176 84.080399 100.0 108.011063 24.584999 149.719833 3.487 162.058182 43.339001 171.025131 19.087999 173.517548 2.934 173.523468 3.999 173.528732 3.866 246.054459 4.218 261.078217 5.233 281.085419 14.485 442.135681 33.838001 END IONS BEGIN IONS TITLE=CCMSLIB00010142455 PEPMASS=442.135 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=MCE-DRUG NAME=741713-40-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1 INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142455 SCANS=12731 55.053944 4.922 56.049255 5.793 82.064758 7.386 83.072617 9.116 84.080391 100.0 108.010948 13.957 162.05777 8.988 171.024963 19.087999 173.523468 3.999 246.054459 4.218 261.078033 4.89 281.085114 4.603 END IONS BEGIN IONS TITLE=CCMSLIB00010142456 PEPMASS=442.135 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=MCE-DRUG NAME=741713-40-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1 INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142456 SCANS=12732 149.719833 10.304 162.058075 22.348 173.517548 8.672 442.135681 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142457 PEPMASS=442.135 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=MCE-DRUG NAME=741713-40-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1 INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142457 SCANS=12733 82.064812 7.889 83.072624 12.299 84.080414 100.0 108.011124 29.714001 162.058289 52.380001 171.025299 22.344999 173.528732 4.673 261.0784 6.325 281.08551 17.507 END IONS BEGIN IONS TITLE=CCMSLIB00010142458 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142458 SCANS=12734 41.038593 2.119 42.033852 9.227 44.049484 1.056 50.911045 2.102 51.022919 1.449 55.017864 0.503 56.049461 0.932 63.022869 0.865 65.038528 1.215 68.049355 1.412 70.028557 24.636 72.044052 8.805 77.038429 0.976 79.054131 1.169 82.065018 0.776 84.080627 2.977 86.059898 0.935 89.038483 1.198 91.054115 10.625 95.049034 4.685 103.054085 6.412 105.033386 0.71 105.04464 0.68 105.069679 0.511 111.067711 0.8 112.07547 30.492001 114.054718 18.900999 115.054131 6.44 116.062103 0.756 117.069763 2.627 118.041283 0.527 119.049049 1.921 119.08551 0.652 120.056908 0.677 128.061996 1.193 130.064957 0.818 131.048965 0.782 140.049393 0.578 143.048889 1.303 144.08049 0.517 145.064697 1.602 147.04393 6.435 148.051727 1.078 149.713272 2.276 149.716446 3.634 149.719116 1.313 156.06131 1.657 171.043777 1.297 172.075531 0.785 173.023163 2.707 173.059784 2.677 173.083237 0.67 173.520798 2.069 173.523666 2.095 173.526886 1.771 175.038712 1.956 186.091385 0.794 191.034058 1.768 193.048889 1.194 199.038757 12.4 200.070541 0.658 202.08638 0.582 214.086197 1.568 216.101578 0.646 218.081268 5.849 220.097137 1.557 228.078598 1.733 229.085449 2.203 230.081223 4.391 230.117432 0.614 256.096802 12.953 257.104797 13.201 258.077332 2.281 258.112457 18.427 259.120239 31.091999 272.128571 2.202 273.133942 8.84 284.092041 25.190001 285.099731 5.629 286.107269 2.12 302.126282 5.999 306.057129 4.49 329.116486 1.332 329.149597 78.134003 330.157318 100.0 330.180176 0.545 393.125 1.25 413.131073 5.324 458.18808 74.000999 END IONS BEGIN IONS TITLE=CCMSLIB00010142459 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142459 SCANS=12735 50.911045 2.102 70.028404 13.155 72.044052 8.805 84.080467 1.416 112.075356 30.492001 114.054665 18.900999 156.06131 1.657 171.043777 1.297 173.023117 2.707 173.059799 2.677 173.520294 2.069 173.52774 1.771 175.038712 1.956 191.034058 1.768 193.048889 1.194 199.038757 12.4 218.081268 5.849 220.097137 1.557 228.078598 1.733 229.085449 2.203 230.081192 4.391 256.096802 12.953 257.104828 13.201 258.077332 2.281 258.112518 18.427 259.120239 31.091999 272.128571 2.202 273.133667 8.84 284.092072 25.190001 285.099731 5.629 286.107269 2.12 302.126282 5.999 306.057129 4.49 329.116486 1.332 329.149872 78.134003 330.15744 100.0 393.125 1.25 413.131073 5.324 458.18808 74.000999 END IONS BEGIN IONS TITLE=CCMSLIB00010142460 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142460 SCANS=12736 70.028419 17.26 72.044106 11.553 84.080467 1.857 112.075401 40.007999 114.054741 24.799 156.06131 2.173 171.043777 1.702 173.023117 3.552 173.059799 3.513 173.519226 2.276 175.038712 2.566 191.034058 2.319 193.048889 1.567 199.038834 16.27 218.081161 7.674 220.096756 2.043 228.078598 2.274 229.085449 2.89 230.081223 5.761 256.096985 16.996 257.10495 17.320999 258.077332 2.993 258.112579 21.695 259.120331 40.796001 272.128571 2.889 273.132874 11.599 284.092102 33.050999 285.09967 5.263 302.126343 7.871 329.116486 1.747 329.150024 100.0 330.157806 23.106001 END IONS BEGIN IONS TITLE=CCMSLIB00010142461 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142461 SCANS=12737 50.911045 2.84 173.52774 2.393 329.149078 3.818 458.188049 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142462 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142462 SCANS=12738 70.028351 2.933 72.04393 3.943 112.075279 20.780001 114.054588 17.808001 173.521194 2.069 199.03862 7.879 218.081436 3.921 220.09761 1.212 230.081055 1.205 256.096558 8.879 257.104248 2.801 258.112457 18.427 259.120056 16.441999 273.134583 7.542 284.09198 9.645 285.099792 5.629 286.107269 2.12 302.126038 1.679 306.057129 4.49 329.149719 78.134003 330.157379 100.0 393.125 1.25 413.131073 5.324 458.188446 11.76 END IONS BEGIN IONS TITLE=CCMSLIB00010142463 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142463 SCANS=12739 70.028458 17.26 72.044083 11.553 84.080467 1.857 112.075417 40.007999 114.054749 24.799 156.06131 2.173 171.043777 1.702 173.023117 3.552 173.059799 3.513 173.519226 2.276 175.038712 2.566 191.034058 2.319 193.048889 1.567 199.03891 16.27 218.081161 7.674 220.096756 2.043 228.078598 2.274 229.085449 2.89 230.081223 5.761 256.097076 16.996 257.10498 17.320999 258.077332 2.993 258.11264 21.695 259.120361 40.796001 272.128571 2.889 273.132812 11.599 284.092163 33.050999 285.09967 5.263 302.126343 7.871 329.116486 1.747 329.150116 100.0 330.157837 23.106001 END IONS BEGIN IONS TITLE=CCMSLIB00010142464 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142464 SCANS=12740 50.911045 2.84 173.527222 2.299 329.149078 3.818 458.187927 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142465 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c1oc(N1CCOCC1)cc2=O INCHI=InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 INCHIAUX=LMJFJIDLEAWOQJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142465 SCANS=12741 70.028351 2.933 72.04393 3.943 112.075249 20.780001 114.054565 17.808001 173.520187 1.804 199.038498 7.879 218.081436 3.921 220.09761 1.212 230.081055 1.205 256.096558 8.879 257.104248 2.801 258.112427 18.427 259.119965 16.441999 273.13446 7.542 284.091797 9.645 285.099792 5.629 286.107269 2.12 302.126038 1.679 306.057129 4.49 329.149689 78.134003 330.157349 100.0 393.125 1.25 413.131073 5.324 458.188446 11.76 END IONS BEGIN IONS TITLE=CCMSLIB00010142466 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142466 SCANS=12742 42.033867 1.203 43.017952 1.99 44.047398 0.65 44.049545 14.006 49.571079 1.423 49.574009 1.932 54.03384 1.166 55.017879 3.045 68.049469 1.592 70.028694 100.0 71.06031 0.706 81.044708 2.739 82.028717 7.114 82.052521 4.253 83.060356 0.865 84.044281 0.648 85.076157 1.018 89.038521 4.698 95.060341 9.421 96.044312 12.453 96.068192 7.464 97.039658 1.254 104.049362 1.055 106.065048 1.015 111.055145 1.276 113.070961 3.916 114.033485 0.791 115.054161 1.11 116.049515 5.469 117.057434 0.914 122.071144 11.379 123.055534 0.956 123.078995 13.501 124.087166 1.171 128.049805 1.03 130.065125 4.434 132.044464 9.994 133.076157 1.304 134.048477 0.67 134.060013 16.386999 140.081451 0.648 142.065201 6.492 143.06041 36.873001 144.055618 8.636 149.70816 0.579 149.713257 1.663 149.715897 2.45 149.720062 0.789 154.064697 0.712 155.060501 1.741 156.068237 3.123 157.052704 0.899 157.076096 20.884001 158.059967 2.665 158.071579 1.034 167.060791 1.027 168.068024 0.611 169.076202 15.119 170.060211 1.735 171.05513 1.499 172.031479 1.221 173.521973 0.773 173.523727 1.79 173.526978 1.364 173.533295 0.819 179.060318 0.777 181.075424 0.806 183.055588 4.001 184.087173 13.6 185.070999 6.304 192.037888 6.212 196.087082 10.363 197.070984 12.202 197.092331 0.769 210.066071 1.439 211.086731 0.526 212.082016 85.722 223.074844 0.685 224.082382 2.953 225.090134 1.011 238.061554 3.473 253.10849 1.115 255.124069 24.329 255.132187 0.388 255.155075 0.766 256.070953 0.653 446.154388 87.964996 END IONS BEGIN IONS TITLE=CCMSLIB00010142467 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142467 SCANS=12743 42.033852 1.203 43.017952 1.99 44.047398 0.65 44.049549 14.006 49.571079 1.423 49.574009 1.932 54.033844 0.945 55.017879 3.045 68.049477 1.592 70.028694 100.0 71.06031 0.706 81.044724 2.739 82.028717 7.114 82.052536 4.253 83.060356 0.865 84.044281 0.648 85.076157 1.018 95.060371 9.421 96.044312 12.453 96.068199 7.464 97.039658 1.254 104.049332 1.055 106.065048 1.015 111.055145 1.276 113.070961 3.916 114.033485 0.791 115.05407 0.62 116.049706 3.032 117.057434 0.914 122.071083 11.379 123.055626 0.956 123.078995 13.501 124.087166 1.171 128.049805 1.03 130.06517 3.45 132.044479 9.994 133.076157 1.304 134.048477 0.67 134.060028 16.386999 140.081451 0.648 142.065231 6.492 143.06041 36.873001 144.055634 8.636 154.064697 0.712 155.060547 1.741 156.068237 3.123 157.052704 0.899 157.076111 20.884001 158.059906 2.665 158.071579 1.034 167.060791 1.027 168.068008 0.611 169.076218 15.119 170.060211 1.735 171.05513 1.499 172.031479 1.221 173.524002 1.401 173.527237 1.364 173.533295 0.819 179.060318 0.777 181.075424 0.806 183.055588 4.001 184.087204 13.6 185.070984 6.304 192.037888 6.212 196.087097 10.363 197.070969 12.202 197.092331 0.769 210.066071 1.439 212.082047 85.722 223.074844 0.685 224.082382 2.953 225.090134 1.011 238.061554 3.473 253.10849 1.115 255.124115 17.249001 255.155075 0.766 256.070953 0.653 446.154388 87.964996 END IONS BEGIN IONS TITLE=CCMSLIB00010142468 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142468 SCANS=12744 42.033852 1.203 43.017952 1.99 44.047398 0.65 44.049549 14.006 54.033844 0.945 55.017879 3.045 68.049477 1.592 70.028702 100.0 71.06031 0.706 81.044724 2.739 82.028717 7.114 82.052536 4.253 83.060356 0.865 84.044281 0.648 85.076157 1.018 95.060371 9.421 96.044342 12.453 96.068199 7.464 97.039658 1.254 104.049332 1.055 106.065048 1.015 111.055145 1.276 113.070961 3.916 114.033485 0.791 115.05407 0.62 116.049706 3.032 117.057434 0.914 122.071236 11.379 123.055626 0.956 123.079056 13.501 124.087166 1.171 128.049805 1.03 130.06517 3.45 132.044479 9.994 133.076157 1.304 134.048477 0.67 134.060043 16.386999 140.081451 0.648 142.065231 6.492 143.06041 36.873001 144.055634 8.636 154.064697 0.712 155.060547 1.741 156.068237 3.123 157.052704 0.899 157.076111 20.884001 158.059906 2.665 158.071579 1.034 167.060791 1.027 168.068008 0.611 169.076218 15.119 170.060211 1.735 171.05513 1.499 172.031479 1.221 173.524002 1.401 173.533295 0.819 179.060318 0.777 181.075424 0.806 183.055588 4.001 184.087204 13.6 185.070984 6.304 192.037888 6.212 196.087097 10.363 197.070938 12.202 197.092331 0.769 210.066071 1.439 212.082047 85.722 223.074844 0.685 224.082382 2.953 225.090134 1.011 238.061554 3.473 253.10849 1.115 255.124298 10.076 256.070953 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010142469 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142469 SCANS=12745 49.570999 1.618 49.573948 2.197 122.07077 3.049 123.078644 1.178 255.123627 8.011 446.154358 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142470 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142470 SCANS=12746 49.571167 2.183 49.574135 1.59 122.070999 14.717 123.078964 5.049 134.059845 1.507 212.080887 1.471 255.124069 28.422001 255.155075 1.263 446.154419 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142471 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142471 SCANS=12747 70.028542 37.742001 96.044067 15.052 122.071068 31.379 123.078812 21.146999 143.06044 12.047 173.527237 13.129 197.071259 16.936001 212.082123 100.0 255.124481 62.722 END IONS BEGIN IONS TITLE=CCMSLIB00010142472 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142472 SCANS=12748 42.033852 1.203 43.017952 1.99 44.047398 0.65 44.049564 14.006 54.033844 0.945 55.017879 3.045 68.049477 1.592 70.028717 100.0 71.06031 0.706 81.044724 2.739 82.028717 7.114 82.052536 4.253 83.060356 0.865 84.044281 0.648 85.076157 1.018 95.060371 9.421 96.044365 12.453 96.068199 7.464 97.039658 1.254 104.049332 1.055 106.065048 1.015 111.055145 1.276 113.070961 3.916 114.033485 0.791 115.05407 0.62 116.049706 3.032 117.057434 0.914 122.071266 11.379 123.055626 0.956 123.079063 13.501 124.087166 1.171 128.049805 1.03 130.06517 3.45 132.044479 9.994 133.076157 1.304 134.048477 0.67 134.060059 16.386999 140.081451 0.648 142.065231 6.492 143.060425 36.873001 144.055649 8.636 154.064697 0.712 155.060547 1.741 156.068237 3.123 157.052704 0.899 157.076126 20.884001 158.059906 2.665 158.071579 1.034 167.060791 1.027 168.068008 0.611 169.076218 15.119 170.060211 1.735 171.05513 1.499 172.031479 1.221 173.533295 0.819 179.060318 0.777 181.075424 0.806 183.055588 4.001 184.087189 13.6 185.070984 6.304 192.038025 6.212 196.087128 10.363 197.071014 12.202 197.092331 0.769 210.066071 1.439 212.082031 85.722 223.074844 0.685 224.082382 2.953 225.090134 1.011 238.061554 3.473 253.10849 1.115 255.124283 10.076 256.070953 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010142473 PEPMASS=446.155 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=MCE-DRUG NAME=Acrizanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1 INCHI=InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) INCHIAUX=XPIHPLVWOUDMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142473 SCANS=12749 49.571167 2.183 49.574135 1.59 122.071091 14.717 123.078964 5.049 134.059845 1.507 212.080887 1.471 255.124146 28.422001 255.155075 1.263 446.154419 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142474 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142474 SCANS=12750 41.038643 0.117 42.033875 10.058 53.038605 0.199 54.033798 0.1 55.054218 8.072 56.049465 1.835 57.06987 0.126 67.054146 0.196 68.049408 0.094 69.057274 0.148 70.065033 1.525 82.065041 0.22 84.077682 0.218 84.080658 63.358002 84.083031 0.993 84.085983 0.605 84.089722 0.394 84.092155 0.233 96.080673 0.072 97.088608 0.065 110.09639 0.085 112.097 0.088 112.103569 0.092 112.107384 0.387 112.109428 0.192 112.111946 100.0 112.11657 0.987 112.119698 1.692 112.12178 0.1 112.126045 1.197 112.129868 0.851 112.135376 0.289 112.140533 0.194 113.11512 0.099 173.514755 0.101 173.517914 0.176 173.524628 0.206 173.531906 0.111 199.035416 0.121 451.215607 3.282 END IONS BEGIN IONS TITLE=CCMSLIB00010142475 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142475 SCANS=12751 42.033947 0.253 55.054119 0.493 56.049381 0.209 70.064926 0.809 84.080559 27.719 84.086105 0.627 84.089722 0.408 84.092155 0.241 112.11187 100.0 112.119743 1.753 112.126053 1.24 112.129974 0.882 112.135376 0.299 112.140533 0.201 113.11512 0.103 173.514755 0.105 173.517914 0.183 173.524628 0.214 173.531906 0.115 199.035416 0.125 451.215607 3.399 END IONS BEGIN IONS TITLE=CCMSLIB00010142476 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142476 SCANS=12752 42.033947 0.347 55.054119 0.677 56.049381 0.287 70.064926 1.111 84.080551 38.07 84.086105 0.861 84.089722 0.56 84.092155 0.331 112.111885 100.0 112.119728 1.787 112.126091 1.172 112.129982 0.869 112.135544 0.295 112.140305 0.184 173.516846 0.181 173.525024 0.293 END IONS BEGIN IONS TITLE=CCMSLIB00010142477 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142477 SCANS=12753 84.080582 2.945 112.111862 100.0 112.119797 1.753 112.126038 1.24 112.129944 0.882 112.135345 0.299 112.140846 0.201 113.11512 0.103 173.514755 0.105 173.518692 0.183 173.531906 0.115 451.214905 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010142478 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142478 SCANS=12754 84.080635 1.089 112.111862 100.0 112.119667 1.525 112.126038 1.218 112.130005 0.917 112.135262 0.32 112.140282 0.167 173.524216 0.276 199.035416 0.167 451.215637 4.548 END IONS BEGIN IONS TITLE=CCMSLIB00010142479 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142479 SCANS=12755 42.033947 0.347 55.054119 0.677 56.049381 0.287 70.064926 1.111 84.080551 38.07 84.086105 0.861 84.089722 0.56 84.092155 0.331 112.111885 100.0 112.119728 1.787 112.126091 1.172 112.129982 0.869 112.135544 0.295 112.140305 0.184 173.516846 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010142480 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142480 SCANS=12756 84.080582 2.945 112.111862 100.0 112.119797 1.753 112.126038 1.24 112.129944 0.882 112.135345 0.299 112.140846 0.201 113.11512 0.103 173.514755 0.105 173.531906 0.115 451.214905 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010142481 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142481 SCANS=12757 84.080635 1.089 112.111862 100.0 112.119667 1.525 112.126038 1.218 112.130005 0.917 112.135262 0.32 112.140282 0.167 173.525177 0.276 199.035416 0.167 451.215637 4.548 END IONS BEGIN IONS TITLE=CCMSLIB00010142482 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142482 SCANS=12758 49.568336 2.077 49.571148 1.757 68.049377 1.14 86.059967 2.324 93.04467 2.453 121.03949 0.903 122.047417 1.814 123.055283 0.71 149.700562 0.718 149.709427 0.982 149.712234 1.522 149.715469 5.314 149.718231 3.859 149.720032 2.526 173.520004 2.912 173.52182 1.997 173.524246 3.606 173.526886 3.142 173.532394 2.291 198.058563 0.759 199.066666 3.393 200.073975 0.715 213.082367 1.128 214.077713 0.955 224.062134 1.91 225.070023 4.604 226.077789 3.246 227.085556 1.551 228.093399 2.163 232.074509 0.743 237.069778 1.126 238.07753 2.368 239.072922 1.63 239.085648 6.016 240.093353 13.892 249.069687 0.962 251.072845 3.16 251.085236 0.864 252.080902 20.402 252.09314 1.33 253.088516 6.168 253.100983 1.287 254.096695 1.371 254.108994 2.968 255.104416 0.945 256.088287 1.038 263.07309 1.697 264.080933 1.323 265.088501 5.781 266.083649 1.149 266.096405 2.581 267.067749 1.054 267.091888 0.668 267.104431 2.336 269.083466 1.105 271.09906 1.101 271.111908 1.763 276.080872 0.738 277.088776 1.688 278.083954 7.143 278.096924 1.295 279.092529 3.793 279.104614 2.193 280.100006 7.571 281.08374 1.57 281.107208 0.893 281.120117 1.214 282.091553 1.043 282.115326 6.211 284.119904 21.0 285.07843 0.677 291.10437 2.355 292.099915 11.467 293.10791 2.322 293.120117 0.658 294.078827 0.893 294.115356 4.019 295.099701 1.017 306.115814 4.243 308.094452 1.264 308.131226 2.808 309.114777 1.424 310.110077 5.847 310.12149 9.293 310.146301 1.377 311.130402 1.349 321.102417 0.895 321.114655 1.722 322.110962 4.817 324.12735 1.875 336.125702 7.507 337.133575 36.497002 338.117523 0.875 338.141174 19.622999 339.124847 1.086 339.149109 2.233 351.124878 1.008 352.120667 15.145 366.13623 11.415 367.14386 26.841 446.128906 100.0 589.260315 48.823002 END IONS BEGIN IONS TITLE=CCMSLIB00010142483 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142483 SCANS=12759 49.568336 2.077 49.571148 1.757 149.713196 1.643 149.719452 2.526 173.519424 2.912 173.527344 3.142 173.532394 2.291 239.085815 1.669 240.093643 1.813 252.081268 15.352 279.094513 1.429 280.101501 2.443 284.120178 20.344999 292.100677 2.824 293.108185 2.322 294.115448 2.013 306.117126 2.029 308.131561 2.654 310.120789 9.293 321.114807 1.722 322.112091 4.817 324.128571 1.875 336.126038 7.507 337.133911 36.497002 338.14151 19.622999 339.149475 2.233 352.120941 15.145 366.136658 11.415 367.144043 26.841 446.128906 100.0 589.260315 48.823002 END IONS BEGIN IONS TITLE=CCMSLIB00010142484 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142484 SCANS=12760 149.713196 4.503 239.085815 4.572 240.093643 4.968 252.081268 42.063999 279.094513 3.915 280.101501 6.694 284.12027 55.743999 292.100677 7.738 293.108185 6.363 294.115448 5.516 306.117126 5.561 308.131561 7.272 310.120758 25.462999 321.114807 4.719 322.112091 13.198 324.128571 5.138 336.126312 20.569 337.134338 100.0 338.141937 53.764999 339.148712 6.117 352.121399 41.495998 366.137238 31.275999 367.14502 56.285999 446.131165 24.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010142485 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142485 SCANS=12761 149.719452 5.175 173.519424 5.964 446.129425 41.131001 589.260315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142486 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142486 SCANS=12762 49.568336 2.077 49.571148 1.757 173.527344 3.142 173.532394 2.291 284.119324 2.176 310.120911 2.156 336.125214 2.394 337.133148 19.816999 338.140778 11.322 339.150452 1.724 352.120209 9.867 366.13562 6.167 367.143311 26.841 446.128601 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142487 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142487 SCANS=12763 239.085815 4.572 240.093643 4.968 252.081268 42.063999 279.094513 3.915 280.101501 6.694 284.12027 55.743999 292.100677 7.738 293.108185 6.363 294.115448 5.516 306.117126 5.561 308.131561 7.272 310.120758 25.462999 321.114807 4.719 322.112091 13.198 324.128571 5.138 336.126312 20.569 337.134338 100.0 338.141937 53.764999 339.148712 6.117 352.121399 41.495998 366.137238 31.275999 367.14502 56.285999 446.131165 24.511999 END IONS BEGIN IONS TITLE=CCMSLIB00010142488 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142488 SCANS=12764 173.52002 5.368 446.129425 41.131001 589.260315 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142489 PEPMASS=589.26 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=MCE-DRUG NAME=1702816-75-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1 INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142489 SCANS=12765 49.568336 2.077 49.571148 1.757 173.527344 3.142 284.119324 2.176 310.120911 2.156 336.125214 2.394 337.133148 19.816999 338.140778 11.322 339.150452 1.724 352.120209 9.867 366.13562 6.167 367.143311 26.841 446.12851 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142490 PEPMASS=666.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilzabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 INCHI=InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 INCHIAUX=LCFFREMLXLZNHE-GBOLQPHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142490 SCANS=12766 42.033886 3.707 44.049519 4.904 54.03381 0.945 55.054115 1.535 56.049446 18.356001 57.033512 0.72 58.065002 10.961 65.038498 10.912 67.041618 0.889 67.054146 3.287 68.049332 4.463 69.06958 1.295 70.06501 21.232 72.080757 0.674 79.054146 1.359 80.049332 1.835 81.069847 0.528 82.064964 16.759001 83.060257 7.175 83.072754 3.171 84.068085 10.763 84.073814 0.864 84.080582 22.830999 85.075943 1.698 86.059807 0.879 87.091476 1.431 91.054199 1.178 92.049301 27.563999 93.057304 0.615 93.069817 0.486 94.064987 5.02 95.048927 1.346 95.06031 0.636 96.080666 2.266 97.07589 10.613 98.083984 0.903 99.09156 19.267 100.0756 1.086 106.064774 1.269 108.080719 2.635 109.075958 1.452 110.059837 1.614 110.08374 5.897 111.091537 3.047 112.075874 0.948 112.099365 9.477 113.107224 3.777 114.078674 1.511 118.065155 1.044 119.060341 0.599 120.044281 26.926001 120.068115 0.859 120.080765 0.572 121.076027 1.417 122.059906 5.029 123.091637 0.628 125.107224 8.727 127.086578 1.342 132.068253 0.604 132.080765 2.167 133.075943 1.749 134.059875 2.367 134.096069 1.143 135.055222 3.933 135.09166 3.951 136.075562 2.488 139.086594 2.421 140.094391 1.943 140.106873 1.67 141.089859 1.007 141.102158 17.931999 142.10994 4.635 143.117798 100.0 143.124298 0.509 147.055542 0.91 147.091858 1.005 148.075714 1.068 148.112152 1.826 149.070877 3.928 149.700638 0.513 149.704224 0.576 149.708771 0.896 149.712692 1.572 149.716171 4.52 149.720779 0.937 149.729523 0.674 151.099106 1.335 158.096237 1.614 160.076248 0.823 160.098907 1.002 161.070862 5.381 161.107452 1.334 163.086624 3.682 173.107544 5.414 173.521393 1.507 173.524338 2.857 173.526596 1.131 173.528275 1.372 173.532013 1.445 175.086731 9.642 175.123215 3.596 176.107285 2.15 185.107254 0.832 188.094345 1.776 189.102356 0.897 195.1492 3.941 203.118027 49.111 203.142105 0.585 204.149826 2.542 218.129044 3.453 232.144989 4.405 234.160248 1.855 235.144516 6.461 244.145004 0.952 262.155212 49.578999 305.084808 1.571 322.110779 21.285 405.18454 0.956 524.220581 24.797001 666.333008 3.909 END IONS BEGIN IONS TITLE=CCMSLIB00010142491 PEPMASS=666.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilzabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 INCHI=InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 INCHIAUX=LCFFREMLXLZNHE-GBOLQPHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142491 SCANS=12767 54.033756 0.945 55.054073 1.535 56.049355 13.396 58.064968 10.961 65.038391 10.912 67.041634 0.889 67.054062 3.077 68.049232 4.463 69.06958 1.295 70.064919 21.232 79.054054 1.201 80.049255 1.835 82.064903 16.759001 83.060165 7.175 83.072723 3.171 84.068016 10.763 84.073814 0.864 84.080551 22.830999 85.075851 1.698 86.059807 0.879 87.091339 1.272 91.054245 1.178 92.04924 27.563999 94.064903 5.02 95.048752 1.346 96.080635 2.266 97.075844 10.613 98.083984 0.903 99.091469 19.267 100.07547 1.03 106.064774 1.269 108.080696 1.3 109.075897 1.382 110.059769 1.614 110.083656 5.897 111.091461 3.047 112.076233 0.948 112.099342 9.477 113.107178 3.777 114.078667 1.511 118.065186 1.044 120.044266 26.926001 121.076027 1.417 122.059891 5.029 125.107162 6.071 132.080765 2.167 133.075943 1.749 134.059875 2.367 134.096069 1.143 135.055206 3.933 135.091599 1.4 136.0755 2.488 139.086594 2.421 140.094421 1.943 140.106842 1.67 141.089859 1.007 141.102112 17.931999 142.109894 4.635 143.117767 100.0 147.055542 0.91 147.091858 1.005 148.075729 1.068 148.112152 1.826 149.070877 3.928 151.099106 1.335 158.096237 1.614 160.076248 0.823 160.098907 1.002 161.070831 5.381 161.107452 1.334 163.086578 2.221 173.107559 5.414 173.524048 2.054 173.528854 1.372 173.532013 1.445 175.086746 9.642 175.123215 3.596 176.107285 2.15 185.107254 0.832 188.094284 1.776 195.14917 3.941 203.118118 49.111 204.149963 2.542 218.12915 1.149 232.145096 4.405 234.160248 1.855 235.144516 6.461 244.145309 0.952 262.155304 49.578999 305.084808 1.571 322.110779 21.285 405.18454 0.956 524.220581 24.797001 666.333008 3.909 END IONS BEGIN IONS TITLE=CCMSLIB00010142492 PEPMASS=666.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilzabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 INCHI=InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 INCHIAUX=LCFFREMLXLZNHE-GBOLQPHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142492 SCANS=12768 54.033756 1.925 55.054073 3.126 56.049339 27.275999 58.06496 22.319 65.038391 22.219 67.041634 1.811 67.054062 6.265 68.049232 9.087 69.06958 2.638 70.064911 43.233002 79.054054 2.445 80.049255 3.736 82.06488 34.125 83.060143 14.61 83.072723 6.457 84.068001 21.916 84.073814 1.759 84.080544 46.488998 85.075813 3.456 86.059807 1.789 87.091339 2.59 91.054245 2.398 92.04924 56.125999 94.064903 10.223 95.048752 2.741 96.080635 4.613 97.075821 21.608999 98.083984 1.838 99.091446 39.231998 100.07547 2.096 106.064774 2.584 108.080696 2.647 109.075897 2.814 110.059769 3.286 110.083664 12.008 111.091408 6.205 112.076233 1.93 112.09938 7.265 113.107162 7.69 114.078667 3.076 118.065186 2.126 120.044258 54.827 121.076027 2.885 122.059891 10.24 125.107124 12.363 132.080765 4.413 133.075943 3.561 134.059875 4.821 134.096069 2.326 135.055206 8.008 135.091599 2.852 136.0755 5.067 140.106842 3.401 141.102219 6.041 143.117828 45.709 147.055542 1.854 147.091858 2.046 148.075729 2.175 148.112152 3.719 149.070877 7.998 158.096237 3.287 160.076248 1.676 160.098907 2.04 161.070831 10.956 161.107452 2.717 163.086578 4.523 173.107559 11.023 173.524048 4.183 175.086746 19.632999 175.123215 7.322 176.107285 4.378 185.107254 1.694 188.094284 3.615 195.149506 2.989 203.118149 100.0 218.128891 1.834 232.146027 1.777 262.155212 2.128 305.084808 3.2 322.11084 43.34 END IONS BEGIN IONS TITLE=CCMSLIB00010142493 PEPMASS=666.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilzabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 INCHI=InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 INCHIAUX=LCFFREMLXLZNHE-GBOLQPHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142493 SCANS=12769 56.049534 1.176 58.064999 2.338 70.064995 2.824 82.065056 2.346 83.060249 1.927 84.068047 4.678 84.080666 1.587 85.075912 0.983 97.075882 6.296 99.091568 5.198 110.083611 1.544 111.091545 1.772 112.099358 9.477 113.107193 2.7 120.044487 1.129 125.107224 3.769 139.086594 2.421 140.094421 1.943 141.089859 1.007 141.102188 17.931999 142.110001 4.635 143.117798 100.0 151.099106 1.335 173.532013 1.445 195.149048 3.941 203.118073 27.264 204.149963 2.542 218.129364 1.149 232.144913 4.405 234.160248 1.855 235.144516 6.461 244.145309 0.952 262.155365 49.578999 322.110443 3.004 405.18454 0.956 524.220276 24.797001 END IONS BEGIN IONS TITLE=CCMSLIB00010142494 PEPMASS=666.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rilzabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 INCHI=InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 INCHIAUX=LCFFREMLXLZNHE-GBOLQPHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142494 SCANS=12770 112.099152 5.453 141.101883 25.312 142.109787 15.568 143.117599 99.535004 173.528854 4.669 262.155212 100.0 524.221497 29.156 666.333008 13.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142495 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142495 SCANS=12771 41.768105 0.09 42.020329 0.229 42.033871 0.179 42.272717 0.18 44.049564 0.196 44.519562 0.13 44.979408 0.097 45.987259 0.072 46.995136 0.076 50.015125 0.211 51.022945 0.24 54.033848 0.123 55.054188 0.39 56.049515 0.293 58.065094 0.211 60.986481 0.141 61.007267 0.118 61.010639 0.289 62.015083 0.416 62.018593 0.148 63.022892 5.638 63.997547 0.283 65.038521 4.597 67.04158 0.754 68.049423 0.237 74.015045 0.867 75.022873 0.712 76.030685 0.595 77.038528 0.188 78.046356 0.665 78.997017 0.096 79.021027 1.179 80.049477 0.261 82.065125 3.655 85.007172 0.117 86.01503 0.852 86.059753 0.168 87.022858 1.847 88.018112 0.105 88.030701 0.306 89.038498 7.464 90.046402 0.103 90.903183 0.221 91.054184 2.444 95.049088 0.595 98.01503 1.312 99.02285 0.538 100.030678 0.335 102.046341 1.651 105.044685 0.075 110.015045 0.285 111.022858 0.534 113.038506 4.057 114.033768 0.264 114.046349 0.405 114.054726 0.443 115.049789 0.134 115.054176 25.795 115.057365 0.288 115.060097 0.087 116.049438 0.291 119.999374 0.236 121.007179 0.396 122.015022 2.203 123.022827 0.893 124.030685 0.272 125.03849 0.338 126.046326 2.374 127.054214 0.488 128.061996 2.304 129.069855 0.296 132.056946 0.295 132.065521 0.701 135.022919 0.11 137.038589 0.324 138.046371 0.397 139.054184 19.216999 139.057159 0.17 139.060455 0.114 140.049454 3.744 140.062042 4.781 141.063416 0.256 141.06662 0.072 141.069855 37.502998 141.072266 0.317 141.075989 0.266 141.079712 0.236 142.077698 2.71 143.085892 0.187 143.983124 0.141 145.064804 1.62 146.015015 0.082 148.030731 0.083 149.038544 0.419 149.699295 0.075 149.706131 0.125 149.711578 0.142 149.71315 0.153 149.715775 0.274 149.71843 0.164 149.723999 0.142 150.042725 0.078 150.046356 5.184 151.054184 0.703 152.061966 15.3 152.064743 0.267 152.069153 0.094 153.057388 0.387 153.069931 0.827 154.06514 2.956 155.060379 0.847 156.081009 0.204 159.006668 0.346 159.080429 0.09 161.038498 0.079 162.046509 0.125 163.05423 0.583 164.062057 0.415 165.069962 3.299 166.065338 3.128 166.077881 0.572 167.064667 0.342 167.073044 49.970001 167.081467 0.239 167.085678 2.753 168.056793 0.095 168.062805 0.074 168.065094 0.091 168.067581 0.134 168.06987 0.237 168.072388 0.631 168.076416 0.087 168.080826 100.0 168.087952 0.691 168.091751 0.279 168.094101 0.178 168.096268 0.075 168.101212 0.092 168.114807 0.407 168.917297 0.129 168.99115 0.2 169.054657 0.372 169.064819 2.386 169.073059 0.102 169.075104 0.118 169.077362 0.229 169.080093 0.574 169.088699 93.030998 169.097076 0.652 169.099976 0.334 169.122238 0.208 173.521805 0.207 173.523651 0.241 173.526291 0.072 174.046448 0.577 175.054306 0.281 176.062119 8.582 177.069946 9.329 178.065765 0.149 178.068359 0.336 178.07048 0.194 178.072861 0.072 178.077744 55.459999 178.081314 0.226 178.086929 0.34 178.089661 0.129 178.092133 0.09 179.060349 0.33 179.085587 0.105 180.080841 0.995 181.088181 0.226 181.10144 2.024 185.038528 0.086 186.046402 0.103 187.002029 0.265 187.054214 0.421 188.061996 0.186 189.069748 0.233 190.077728 0.186 191.085556 0.886 192.093399 0.678 193.088409 0.149 193.090546 0.228 193.092834 0.119 193.101257 32.569 193.109528 0.143 193.111557 0.246 194.096375 0.524 195.104431 0.227 210.080353 0.374 210.12796 58.716999 210.175064 0.355 END IONS BEGIN IONS TITLE=CCMSLIB00010142496 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142496 SCANS=12772 42.033833 0.289 42.273193 0.24 44.049564 0.318 55.054188 0.634 56.049515 0.476 58.065094 0.343 62.018593 0.241 63.997547 0.46 65.038513 0.609 67.04158 1.226 68.049423 0.385 79.021027 1.917 80.049477 0.425 82.065125 5.942 86.059753 0.274 91.0541 0.674 114.054726 0.719 115.054245 3.441 128.061996 3.746 129.069855 0.481 132.065521 1.139 141.069931 27.306999 141.079712 0.383 142.077774 2.644 143.085892 0.304 152.062149 4.128 153.070023 1.344 154.065186 3.547 156.081009 0.332 159.006683 0.562 165.070084 5.364 166.077866 0.929 167.073044 3.134 167.085861 2.564 168.080872 96.417 168.114807 0.662 168.991211 0.325 169.054657 0.604 169.08876 100.0 169.122238 0.337 173.521744 0.337 176.062515 0.509 177.070389 0.703 178.077957 29.875999 180.080933 0.752 181.088181 0.368 181.10144 3.291 187.002029 0.431 191.085602 0.929 192.09346 0.816 193.101425 26.618 194.096207 0.384 195.104431 0.369 210.080353 0.608 210.12796 95.460999 210.175064 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010142497 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142497 SCANS=12773 42.033833 0.3 44.049568 0.268 55.054188 0.658 56.049423 0.494 58.064919 0.352 62.018665 0.25 63.997547 0.477 65.038513 0.632 67.04158 1.271 68.049438 0.399 79.02095 1.502 80.049454 0.44 82.065071 1.312 91.0541 0.7 115.054169 3.568 128.061981 3.885 129.069992 0.499 141.06987 28.322001 141.079712 0.398 142.077774 2.743 152.062103 4.281 153.069992 1.394 154.065125 3.678 159.006699 0.375 165.069992 5.563 166.077896 0.964 167.073044 3.25 167.086273 0.397 168.080841 100.0 168.114807 0.687 169.088699 22.847 173.521744 0.349 176.062515 0.528 177.070389 0.729 178.077911 30.986 180.080933 0.78 191.085541 0.964 192.093307 0.846 193.101669 0.642 194.096207 0.399 END IONS BEGIN IONS TITLE=CCMSLIB00010142498 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142498 SCANS=12774 42.273193 0.24 44.049564 0.318 56.049629 0.368 58.065266 0.343 62.01852 0.235 67.041573 0.287 68.049393 0.262 79.020912 1.917 80.049515 0.305 82.065147 5.942 86.059753 0.274 114.054634 0.719 115.054375 1.328 128.06218 0.521 129.069687 0.356 132.065338 0.643 141.070023 19.214001 143.085892 0.304 152.062561 0.359 153.070068 1.261 154.065552 0.56 156.081009 0.332 159.006683 0.562 165.070236 2.684 166.077805 0.332 167.085876 2.564 168.081085 7.054 169.054657 0.604 169.088821 100.0 178.078064 17.9 181.088181 0.368 181.101593 2.253 191.085739 0.384 192.093781 0.38 193.101532 22.003 195.104431 0.369 210.128174 26.986 END IONS BEGIN IONS TITLE=CCMSLIB00010142499 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142499 SCANS=12775 79.021225 1.777 82.065109 4.674 114.054863 0.471 115.054413 0.45 132.065628 1.193 141.069962 10.592 153.069931 0.309 165.07016 0.951 167.085724 1.675 168.081055 1.621 168.991211 0.341 169.088684 59.68 169.122238 0.354 178.077896 5.244 181.101349 3.447 187.002029 0.452 193.101349 27.882999 210.080353 0.637 210.127899 100.0 210.175064 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010142500 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142500 SCANS=12776 42.033833 0.3 44.049568 0.268 55.054188 0.658 56.049423 0.494 62.018665 0.25 65.038513 0.632 67.04158 1.271 68.049438 0.399 80.049454 0.44 82.065071 1.312 91.0541 0.7 115.054176 3.568 128.061996 3.885 129.069992 0.499 141.069885 28.322001 141.079712 0.398 142.077744 2.743 152.062103 4.281 153.069992 1.394 154.06514 3.678 165.070007 5.563 166.077896 0.964 167.073013 3.25 167.086273 0.397 168.080841 100.0 168.114807 0.687 169.088699 22.847 173.521744 0.349 176.062515 0.528 177.070389 0.729 178.077896 30.986 180.080933 0.78 191.085541 0.964 192.093307 0.846 193.101669 0.642 194.096207 0.399 END IONS BEGIN IONS TITLE=CCMSLIB00010142501 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142501 SCANS=12777 42.273193 0.24 44.049564 0.318 56.049629 0.368 58.065266 0.343 62.01852 0.235 67.041573 0.287 68.049393 0.262 80.049515 0.305 82.065193 5.942 115.054375 1.328 128.06218 0.521 129.069687 0.356 141.070053 19.214001 143.085892 0.304 152.062561 0.359 153.070068 1.261 154.065552 0.56 156.081009 0.332 165.070236 2.684 166.077805 0.332 167.085876 2.564 168.081131 7.054 169.054657 0.604 169.088837 100.0 178.078094 17.9 181.088181 0.368 181.101593 2.253 191.085739 0.384 192.093781 0.38 193.101547 22.003 195.104431 0.369 210.128174 26.986 END IONS BEGIN IONS TITLE=CCMSLIB00010142502 PEPMASS=210.128 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=MCE-DRUG NAME=Centanafadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1 INCHI=InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1 INCHIAUX=HKHCSWPSUSWGLI-CABCVRRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142502 SCANS=12778 82.065109 4.674 115.054413 0.45 141.069946 10.592 153.069931 0.309 165.07016 0.951 167.085724 1.675 168.081055 1.621 169.088669 59.68 169.122238 0.354 178.077896 5.244 181.101318 3.447 193.101334 27.882999 210.080353 0.637 210.127869 100.0 210.175064 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010142503 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142503 SCANS=12779 40.018246 0.823 41.038612 0.311 43.029133 0.279 45.044781 0.06 51.022968 0.073 53.997452 0.218 55.029095 3.44 65.013397 6.82 66.021225 0.301 67.01783 0.042 67.029045 5.439 67.031128 0.06 68.03688 0.037 69.033333 1.043 77.01339 0.704 82.039932 1.378 92.024277 12.754 92.027008 0.156 94.039886 0.749 97.028229 7.101 97.034683 0.116 97.03968 0.112 98.98394 0.313 109.05085 1.567 110.034851 0.066 112.050507 0.215 119.030205 0.082 119.035179 19.563999 119.038025 0.209 119.040688 0.135 135.053925 0.052 136.037033 0.338 136.041977 0.161 136.052017 0.169 136.055511 0.459 136.061676 100.0 136.064102 0.763 136.067169 0.739 136.071442 1.109 136.075165 0.073 136.080521 0.568 136.086136 0.54 136.093262 0.239 136.100128 0.145 137.045761 16.389999 137.048233 0.154 137.050613 0.111 149.709091 0.103 149.712708 0.095 149.714951 0.185 149.718445 0.118 149.721161 0.115 173.517227 0.084 173.520187 0.105 173.522827 0.098 173.525696 0.099 178.072311 0.113 250.093811 0.351 348.071136 1.766 END IONS BEGIN IONS TITLE=CCMSLIB00010142504 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142504 SCANS=12780 41.038509 0.119 69.033264 1.497 94.039612 0.195 97.028191 10.19 97.034683 0.167 97.03968 0.161 98.98394 0.449 119.035057 0.901 136.037033 0.485 136.041977 0.232 136.061615 100.0 136.071274 1.591 136.080444 0.815 136.086136 0.775 136.093262 0.343 136.100128 0.209 137.0457 2.364 149.709091 0.148 149.721161 0.165 173.517227 0.12 173.520187 0.151 173.522964 0.141 173.526215 0.14 178.072311 0.162 250.094162 0.272 348.071136 2.534 END IONS BEGIN IONS TITLE=CCMSLIB00010142505 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142505 SCANS=12781 97.028168 1.799 136.037003 0.485 136.0616 100.0 136.071472 1.591 136.080383 0.815 136.086136 0.775 136.093246 0.343 136.100143 0.209 149.721161 0.165 173.526215 0.14 250.093445 0.228 348.071075 2.534 END IONS BEGIN IONS TITLE=CCMSLIB00010142506 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142506 SCANS=12782 41.038509 0.144 69.033264 1.806 94.039612 0.235 97.028191 12.289 97.034683 0.201 97.03968 0.195 98.98394 0.542 119.035057 1.087 136.037018 0.541 136.041977 0.279 136.06163 100.0 136.070999 1.662 136.080551 0.843 136.086121 0.706 136.093262 0.31 136.100189 0.197 137.0457 2.851 149.709091 0.178 173.520187 0.183 178.072311 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010142507 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142507 SCANS=12783 97.028183 5.565 136.037064 0.451 136.0616 100.0 136.071335 1.503 136.080399 0.816 136.086151 0.799 136.093292 0.307 136.100067 0.208 173.517227 0.129 173.522964 0.152 250.094772 0.293 348.072052 0.156 END IONS BEGIN IONS TITLE=CCMSLIB00010142508 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142508 SCANS=12784 97.02816 1.799 136.037003 0.485 136.0616 100.0 136.071533 1.591 136.080383 0.815 136.086212 0.775 136.093246 0.343 136.100143 0.209 149.721161 0.165 250.093445 0.228 348.071136 2.534 END IONS BEGIN IONS TITLE=CCMSLIB00010142509 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142509 SCANS=12785 69.033272 1.806 94.039612 0.235 97.028198 12.289 97.034683 0.201 97.03968 0.195 98.98394 0.542 119.035057 1.087 136.037018 0.541 136.041977 0.279 136.06163 100.0 136.070984 1.662 136.080582 0.843 136.08609 0.706 136.093262 0.31 136.100189 0.197 137.045715 2.851 149.709091 0.178 173.520035 0.183 178.072311 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010142510 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142510 SCANS=12786 97.028183 5.565 136.036972 0.451 136.0616 100.0 136.071411 1.503 136.080399 0.816 136.086166 0.799 136.093292 0.307 136.100067 0.208 173.517227 0.129 250.094772 0.293 348.072052 0.156 END IONS BEGIN IONS TITLE=CCMSLIB00010142511 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142511 SCANS=12787 41.566833 1.149 41.569035 1.658 50.015125 1.847 51.022945 10.646 52.018188 0.543 53.038574 24.542 54.033871 0.796 55.017834 1.032 62.015114 0.528 63.022892 8.426 64.018135 1.187 64.030731 2.019 65.038528 52.648998 68.013016 4.73 74.01503 3.585 75.022881 15.448 76.01812 4.529 76.030685 2.289 77.038498 3.534 78.046272 2.76 79.020882 4.585 79.054169 0.86 80.049324 13.315 81.033424 62.532001 86.015038 0.72 87.022865 3.882 88.018211 0.576 89.038506 4.339 90.033699 4.808 91.041603 3.545 92.025589 1.585 92.049377 16.951 93.03344 1.293 93.057228 0.966 95.049072 2.902 98.015022 2.55 99.022873 1.306 100.030739 0.747 102.033768 6.558 102.04631 3.681 103.01783 0.85 107.04911 1.965 108.044312 100.0 108.048744 0.948 109.007225 0.66 110.015053 0.839 111.022812 1.487 111.044067 1.349 113.03849 4.708 114.033813 1.254 115.054169 3.241 118.028603 5.314 119.036407 2.48 119.048958 0.537 119.060432 0.581 120.044327 58.874001 120.046371 1.079 120.049522 0.604 121.028343 2.972 121.039642 0.661 122.015106 1.006 123.022919 0.58 124.030701 0.86 125.03849 0.833 126.046318 6.43 127.054192 3.315 128.049484 0.771 128.062012 12.024 129.044647 0.61 129.069656 3.719 130.039948 10.834 135.055344 1.03 136.0392 21.41 136.061768 0.996 137.038559 2.836 137.047043 2.528 138.046387 1.16 139.03894 1.493 139.054214 18.025 140.049454 12.678 141.057144 0.739 141.069717 0.672 145.064758 0.972 148.039276 1.483 149.0345 2.082 149.704193 1.373 149.714432 2.209 149.71785 1.218 149.723938 1.873 149.733719 0.691 152.061996 1.456 153.069748 4.008 154.04953 2.399 154.064758 1.831 154.077988 1.695 155.08548 1.454 156.080734 4.871 165.069855 2.746 166.065155 5.776 167.07309 3.171 168.080978 0.499 173.521774 0.896 173.524261 2.602 173.527344 2.234 181.064697 4.955 181.078445 2.263 182.060211 1.462 182.084106 7.857 183.068466 1.923 183.091888 8.387 184.070953 1.329 184.075867 8.67 192.068359 1.663 193.07515 1.028 194.060196 2.17 196.07579 2.944 209.071289 6.554 210.079285 4.405 211.062973 8.097 211.086975 7.306 212.07106 1.473 222.055176 1.896 224.070877 1.112 225.078674 2.178 227.082245 1.896 237.066315 3.869 239.057938 12.43 240.06572 54.693001 240.08017 0.602 255.077072 4.144 331.109161 1.207 346.119659 4.513 374.113708 85.521004 END IONS BEGIN IONS TITLE=CCMSLIB00010142512 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142512 SCANS=12788 41.566833 1.344 41.569035 1.938 53.038437 3.301 65.038368 11.202 78.046158 3.228 79.020882 5.361 80.049232 15.569 81.033257 3.812 90.033607 5.622 92.049232 13.131 95.049042 1.658 107.049042 1.384 108.044189 43.421001 115.054192 1.897 118.028572 6.213 119.036324 2.9 120.044243 22.302999 129.069656 4.349 136.039169 25.035 137.046997 2.957 148.03923 1.734 152.061996 1.703 153.069748 4.687 154.04953 2.805 154.064758 2.141 154.077988 1.982 155.08548 1.7 156.080734 5.696 165.069855 3.211 166.065125 6.754 167.073105 3.708 173.527817 2.612 181.064697 5.794 181.078445 2.646 182.060211 1.709 182.084106 9.188 183.068466 2.249 183.091888 9.807 184.070953 1.554 184.075867 10.137 192.068359 1.944 193.07515 1.202 194.060181 2.537 196.07576 3.442 209.071289 7.664 210.079285 5.151 211.063293 2.445 211.086975 8.543 212.07106 1.723 224.070877 1.3 225.078674 2.546 227.082245 2.217 237.066315 4.524 239.058258 4.498 240.065887 16.992001 255.077072 4.846 331.109161 1.411 346.119659 5.277 374.113708 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142513 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142513 SCANS=12789 53.038437 7.602 65.038368 25.798 78.046158 7.433 79.020988 8.366 80.049232 35.855999 81.033257 8.78 90.033607 12.948 92.049232 30.240999 95.049042 3.818 107.049042 3.187 108.044189 100.0 115.054192 4.369 118.028572 14.31 119.036324 6.68 120.044243 51.363998 129.069656 10.015 136.039169 57.658001 137.046997 6.809 148.03923 3.994 152.061996 3.921 153.069748 10.795 154.04953 6.46 154.064758 4.93 154.077988 4.565 155.08548 3.915 156.080734 13.118 165.069855 7.394 166.065125 15.555 167.073105 8.54 173.527817 6.016 181.064697 13.344 181.078445 6.094 182.060211 3.936 182.084106 21.16 183.068466 5.179 183.091888 22.584999 184.075867 23.347 192.068359 4.478 193.07515 2.769 194.060181 5.843 196.07576 7.928 209.071289 17.65 210.079285 11.864 211.063293 5.632 211.086975 19.674999 212.07106 3.968 224.070877 2.994 225.078674 5.864 227.082245 5.106 237.066315 10.42 239.058258 10.36 240.065887 39.133999 255.077072 11.16 331.109161 3.25 346.119659 12.153 374.114716 28.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010142514 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142514 SCANS=12790 41.566833 1.344 41.569035 1.938 79.020805 5.361 184.070953 1.554 374.113586 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142515 PEPMASS=374.114 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=MCE-DRUG NAME=Deferasirox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142515 SCANS=12791 53.038467 7.621 65.038399 25.308001 78.046204 7.452 79.021042 7.749 80.049271 35.948002 81.033272 8.802 90.033699 12.639 92.049301 30.318001 95.049141 3.827 107.048889 3.195 108.044235 100.0 115.054184 3.08 118.028618 13.264 119.0364 6.697 120.044296 51.494999 129.069641 10.04 136.03923 57.805 137.046921 6.071 148.039291 4.004 152.061996 3.931 153.069809 10.822 154.049713 5.349 154.06488 4.943 154.078049 4.559 156.080811 9.881 165.070084 7.413 166.065262 14.408 167.073013 7.894 173.528168 3.785 181.064804 13.378 181.079468 4.077 182.060181 3.946 182.084244 21.214001 183.068451 4.736 183.09198 22.643 184.075989 23.226999 192.068558 3.74 196.075653 7.948 209.071457 17.695 210.079453 11.894 211.063126 5.364 211.08696 17.098 212.070847 3.759 224.070877 3.001 225.0793 4.725 227.082657 5.119 237.066422 9.642 239.058411 10.041 240.065979 39.116001 255.077179 11.189 331.109161 3.258 346.119629 12.184 374.114868 28.832001 END IONS BEGIN IONS TITLE=CCMSLIB00010142516 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142516 SCANS=12792 41.026062 1.082 42.03389 6.179 43.017902 0.546 44.0495 1.51 44.572662 1.131 45.033516 23.830999 50.015171 0.355 51.02298 0.446 54.03384 1.584 55.041691 0.696 55.054253 0.525 56.049454 15.806 58.064999 3.404 63.0229 0.864 67.041634 0.518 68.049393 11.744 69.044685 4.499 69.057137 1.892 70.065002 12.989 71.072601 0.586 72.044266 1.189 72.08062 2.819 74.015068 1.205 74.059784 1.74 75.022903 0.913 76.030731 0.86 77.038544 0.325 78.046364 0.608 80.049431 0.45 81.04464 0.333 81.057266 0.362 82.052498 1.396 82.064957 11.936 83.060226 0.629 83.072685 2.104 84.067993 1.315 84.080589 3.914 85.088486 0.74 86.015091 0.38 86.059822 0.725 87.022911 1.572 88.075401 3.229 89.038544 0.466 94.064995 1.181 95.049103 0.745 95.060349 0.485 96.068153 0.32 96.080605 8.813 97.075928 60.615002 97.078804 0.749 97.088005 3.001 98.015076 1.997 98.083702 2.822 98.096046 1.364 99.022896 0.965 99.091629 0.636 100.030731 0.694 100.075508 45.873001 100.082443 0.797 102.046387 1.163 103.054176 0.786 109.076027 0.56 110.015114 0.459 110.096169 1.199 111.022942 1.178 111.091522 4.553 111.104156 0.707 113.038536 0.513 115.054169 1.273 121.010689 0.316 122.015083 2.212 123.022858 1.239 123.091545 1.393 124.030762 0.398 124.099449 2.333 125.015274 0.308 125.038574 0.403 125.107193 1.239 126.046379 1.633 127.086403 2.271 128.061966 3.84 128.094269 30.757 129.069763 0.412 129.101868 1.396 130.077698 0.828 134.015167 0.452 137.03862 0.49 137.107239 1.188 139.054276 0.383 139.12291 32.265999 140.130646 2.297 141.102142 1.973 142.110046 1.39 143.117844 3.3 149.015244 0.834 149.038559 0.55 149.700546 0.394 149.706161 0.795 149.711578 0.517 149.713409 1.108 149.715942 1.63 149.718811 1.014 149.72522 0.74 149.73143 0.472 152.062012 2.659 152.130981 1.122 154.971512 0.387 157.133484 0.751 159.026535 0.852 162.023041 1.392 169.133636 3.985 173.519043 0.896 173.522141 0.871 173.523956 1.073 176.062134 1.696 177.069946 0.471 187.054352 0.323 188.062103 0.44 189.069916 4.384 192.987503 0.603 195.026276 2.127 196.034073 3.38 199.03096 2.246 200.062164 0.454 201.069931 0.594 202.07782 7.864 203.085678 9.515 210.050186 4.339 212.039612 0.744 219.026459 0.553 220.034409 1.65 221.042267 37.305 230.989716 0.644 230.992325 0.673 231.00322 100.0 231.016739 0.672 232.034241 1.979 233.042145 1.693 234.049973 26.124001 235.057922 25.899 236.038361 0.628 236.065781 20.603001 238.054718 14.927 245.019363 2.308 255.003418 2.788 256.011139 4.031 259.034454 0.627 269.018738 0.797 271.034943 39.418999 273.050781 13.376 328.094269 1.079 356.111389 6.303 401.145355 51.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010142517 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142517 SCANS=12793 42.033829 2.667 44.0494 1.934 44.572662 2.185 45.03339 10.057 56.049332 16.749001 58.06496 6.578 68.049255 14.437 69.057106 3.655 70.064896 25.099001 71.072601 1.133 72.044159 1.705 72.080559 5.447 74.059784 3.363 82.064873 23.063999 83.060059 1.215 83.072685 4.065 84.067993 2.541 84.080544 7.563 85.088486 1.43 86.059746 1.402 88.075401 6.239 94.064903 2.283 96.080528 17.030001 97.075798 80.299004 97.088005 5.799 98.083611 5.452 98.096046 2.635 99.091629 1.23 100.075439 88.642998 100.082443 1.54 103.054199 1.294 110.096169 2.317 111.091476 8.797 111.104156 1.366 123.091522 2.693 124.099373 4.251 125.107193 2.394 127.086349 4.389 128.061859 4.614 128.094208 59.431999 129.101868 2.697 130.077698 1.601 137.107239 2.296 139.122849 55.363998 140.130646 4.439 141.102142 3.813 142.110046 2.685 143.117844 6.376 149.713257 1.404 152.130981 2.168 157.133484 1.45 159.026581 1.646 162.023026 2.691 169.133636 7.701 173.519043 1.73 192.987671 1.165 202.077972 4.309 203.085831 12.018 210.050186 8.384 212.039612 1.437 221.042389 72.085999 231.003448 93.485001 234.050278 13.355 235.058167 50.046001 236.038361 1.213 236.065918 39.812 238.054932 28.844 245.019363 4.459 255.004044 2.876 256.011292 7.788 259.034454 1.212 269.018524 1.539 271.035004 76.170998 273.050781 25.847 328.094269 2.085 356.111389 12.18 401.145355 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142518 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142518 SCANS=12794 42.033829 2.853 44.049358 2.069 45.033382 10.758 56.049332 17.916 58.064953 7.036 68.04924 15.443 69.057129 3.91 70.064896 26.849001 72.044121 1.823 72.080551 4.696 74.059784 3.597 82.064873 24.671 83.060059 1.299 83.072655 2.7 84.06797 2.235 84.080566 8.09 86.059746 1.499 88.075432 5.863 94.064903 2.442 96.080528 18.216999 97.075798 85.896004 97.087746 3.717 98.083618 5.832 98.095978 2.561 99.091614 1.297 100.075447 66.864998 100.082619 1.327 103.054199 1.384 110.096222 1.976 111.091492 9.41 123.091591 2.88 124.099388 4.547 125.107407 1.551 127.086433 3.462 128.061905 4.935 128.094254 18.673 130.077698 1.712 137.107483 1.796 139.122849 44.964001 141.102005 4.079 143.117752 4.021 159.026581 1.761 162.023224 2.878 169.133499 4.261 173.518158 1.851 202.077774 4.609 203.0858 12.855 210.050171 8.968 212.039612 1.538 221.042358 77.109001 231.003448 100.0 234.050323 14.285 235.058136 53.534 236.038361 1.298 236.065903 39.717999 238.054932 30.854 245.019562 4.481 255.004044 3.076 256.01123 8.331 271.035156 22.743999 273.051056 3.225 END IONS BEGIN IONS TITLE=CCMSLIB00010142519 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142519 SCANS=12795 44.572662 2.185 100.075172 6.815 127.086189 1.348 128.093903 13.665 129.101883 1.166 139.122467 1.829 140.130356 1.254 149.713257 1.404 173.520035 1.579 231.003159 2.511 271.034119 5.724 273.050293 6.253 356.109985 3.067 401.145294 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142520 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142520 SCANS=12796 44.04948 1.228 45.033413 4.037 56.049332 9.17 58.064972 6.79 68.049286 7.437 69.057076 2.94 70.064896 14.745 71.072601 1.278 72.044205 1.53 72.080559 6.145 74.059784 1.995 82.064873 16.926001 83.072708 4.586 84.068016 2.867 84.080521 7.4 85.088486 1.614 88.075378 7.039 96.080528 15.053 97.075798 60.153 97.088165 6.542 98.083595 4.228 98.096107 2.973 99.091644 1.387 100.075447 100.0 100.082298 1.737 110.09613 2.614 111.091454 7.043 111.104156 1.541 123.0914 1.818 124.099358 3.947 125.107063 2.701 127.086342 4.951 128.061768 3.162 128.094269 67.046997 129.101868 3.043 137.107071 2.59 139.122864 62.457001 140.130737 5.008 141.102356 2.962 142.110046 3.03 143.117889 7.193 152.130981 2.446 157.133484 1.636 162.02269 1.761 169.133713 8.688 192.987671 1.315 202.078537 1.703 203.085922 3.271 210.050217 3.044 221.042465 18.131001 231.003448 94.922997 234.05011 3.671 235.058228 29.301001 236.065918 44.912998 238.054947 19.268 245.019165 5.03 256.011353 7.22 259.034454 1.368 269.018524 1.737 271.035034 85.931 273.050873 29.159 328.094269 2.352 356.111755 13.74 401.146759 4.335 END IONS BEGIN IONS TITLE=CCMSLIB00010142521 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142521 SCANS=12797 42.033829 2.853 44.049358 2.069 45.033382 10.758 56.049332 17.916 58.064953 7.036 68.04924 15.443 69.057129 3.91 70.064896 26.849001 72.044121 1.823 72.080551 4.696 74.059784 3.597 82.064873 24.671 83.060059 1.299 83.072655 2.7 84.06797 2.235 84.080566 8.09 86.059746 1.499 88.075432 5.863 94.064903 2.442 96.080528 18.216999 97.075798 85.896004 97.087746 3.717 98.083618 5.832 98.095978 2.561 99.091614 1.297 100.075447 66.864998 100.082619 1.327 103.054199 1.384 110.096222 1.976 111.091492 9.41 123.091591 2.88 124.099388 4.547 125.107407 1.551 127.086433 3.462 128.061905 4.935 128.094254 18.673 130.077698 1.712 137.107483 1.796 139.122849 44.964001 141.102005 4.079 143.117752 4.021 159.026581 1.761 162.023224 2.878 169.133499 4.261 173.517761 1.482 202.077774 4.609 203.0858 12.855 210.050171 8.968 212.039612 1.538 221.042358 77.109001 231.003448 100.0 234.050323 14.285 235.058151 53.534 236.038361 1.298 236.065933 39.717999 238.054947 30.854 245.019562 4.481 255.004044 3.076 256.01123 8.331 271.035156 22.743999 273.051056 3.225 END IONS BEGIN IONS TITLE=CCMSLIB00010142522 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142522 SCANS=12798 44.572662 2.185 100.075172 6.815 127.086189 1.348 128.093903 13.665 129.101883 1.166 139.122467 1.829 140.130356 1.254 231.003159 2.511 271.034119 5.724 273.050293 6.253 356.109985 3.067 401.145203 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142523 PEPMASS=401.145 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=MCE-DRUG NAME=Zuclopenthixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- INCHIAUX=WFPIAZLQTJBIFN-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142523 SCANS=12799 44.04948 1.228 45.033413 4.037 56.049332 9.17 58.064972 6.79 68.049286 7.437 69.057076 2.94 70.064896 14.745 71.072601 1.278 72.044205 1.53 72.080559 6.145 74.059784 1.995 82.064873 16.926001 83.072708 4.586 84.068016 2.867 84.080521 7.4 85.088486 1.614 88.075378 7.039 96.080528 15.053 97.075798 60.153 97.088165 6.542 98.083595 4.228 98.096107 2.973 99.091644 1.387 100.075447 100.0 100.082298 1.737 110.09613 2.614 111.091454 7.043 111.104156 1.541 123.0914 1.818 124.099358 3.947 125.107063 2.701 127.086342 4.951 128.061768 3.162 128.094269 67.046997 129.101868 3.043 137.107071 2.59 139.122864 62.457001 140.130737 5.008 141.102356 2.962 142.110046 3.03 143.117889 7.193 152.130981 2.446 157.133484 1.636 162.02269 1.761 169.133713 8.688 192.987671 1.315 202.078537 1.703 203.085922 3.271 210.050217 3.044 221.042465 18.131001 231.003448 94.922997 234.05011 3.671 235.058182 29.301001 236.065857 44.912998 238.054947 19.268 245.019165 5.03 256.011353 7.22 259.034454 1.368 269.018524 1.737 271.035034 85.931 273.050812 29.159 328.094269 2.352 356.111755 13.74 401.146759 4.335 END IONS BEGIN IONS TITLE=CCMSLIB00010142524 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142524 SCANS=12800 43.029102 2.499 44.049488 1.765 44.979389 4.102 46.995037 2.076 53.038586 5.432 54.033821 1.952 55.054089 9.809 58.065102 6.653 58.994972 2.314 64.018105 1.577 65.038521 35.026001 67.054008 10.042 68.013039 1.941 69.06955 3.469 70.065063 3.744 77.002136 5.58 79.054047 6.003 81.069641 19.070999 83.023926 17.877001 83.08535 4.562 85.064514 4.242 87.026222 13.93 89.038559 1.317 90.033752 5.207 91.028969 1.289 91.05397 7.683 92.049377 16.436001 93.03347 1.484 93.069656 13.817 95.085342 16.573 99.022812 17.955999 99.091537 2.177 101.042107 4.447 101.107292 3.448 105.069641 14.723 107.085342 19.406 108.011246 5.371 108.983795 1.972 109.101013 11.684 110.034813 3.069 110.059967 2.003 111.043991 1.739 112.111847 5.438 114.037086 30.26 115.039536 22.863001 119.029053 2.285 119.085464 16.558001 120.036903 17.848 120.044296 40.632 121.028328 2.804 121.044678 4.582 121.101067 12.754 124.044815 4.51 125.01519 4.128 126.021774 57.354 129.036972 43.347 129.042664 3.481 131.085419 7.797 133.101089 17.995001 134.999542 3.647 135.11676 11.668 136.007385 11.831 137.045715 27.941 137.09613 3.323 145.101135 10.784 146.023636 8.846 147.035278 2.147 147.116791 15.639 149.132355 8.19 149.713837 5.712 149.7164 11.335 150.557968 4.191 153.009918 1.907 155.005753 24.097 156.01358 8.838 156.040298 27.049 157.100922 3.715 157.565903 87.091003 158.067749 2.331 159.116852 13.372 160.042648 24.08 161.132507 10.479 163.005707 7.01 163.111832 3.96 163.565964 52.686001 170.976273 4.805 171.117081 2.789 173.132782 7.546 173.522049 4.39 173.523682 5.754 173.526535 2.502 173.529099 4.788 175.112152 3.666 175.148071 7.992 177.10231 1.891 177.127502 5.565 179.087189 100.0 179.58812 2.891 185.133224 4.397 187.148499 6.174 189.16394 4.24 190.982513 37.672001 199.149551 2.635 201.163788 9.327 203.179291 1.423 208.063873 11.215 211.148407 4.708 215.179703 5.766 229.195206 1.36 243.210724 2.141 257.067169 17.948 288.126221 2.942 302.141846 1.68 314.142212 1.336 321.258789 2.736 339.268799 8.61 357.167419 5.323 464.283295 36.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010142525 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142525 SCANS=12801 55.054089 9.809 67.054008 10.042 69.06955 3.469 79.054047 6.003 81.069641 19.070999 83.023941 3.758 83.08535 4.562 85.064514 4.242 91.053947 7.683 93.069656 13.817 95.085342 16.573 105.069641 14.723 107.085342 19.406 108.011246 5.371 109.101013 11.684 112.111847 5.438 114.036758 4.459 119.085464 16.558001 120.044312 17.271 121.101067 12.754 126.02179 57.354 129.036942 20.782 131.085419 7.797 133.101089 17.995001 135.116776 11.668 136.007385 3.216 137.09613 3.323 145.101135 10.784 146.023712 3.935 147.116837 15.639 149.132416 8.19 155.005905 8.081 156.040344 12.196 157.100922 3.715 157.565842 12.317 159.116852 13.372 160.042572 16.245001 161.132614 10.479 163.111832 3.96 163.56604 8.47 171.117081 2.789 173.132782 7.546 173.524384 5.599 173.529099 4.788 175.112152 3.666 175.148315 4.059 177.127502 5.565 179.087204 100.0 179.58812 2.891 185.133224 4.397 187.148499 6.174 189.164429 3.888 190.982559 21.677999 199.149551 2.635 201.16391 9.327 208.064194 8.012 211.148407 4.708 215.179886 5.766 257.067322 11.965 321.259918 2.736 339.269684 8.61 357.167419 5.323 464.284454 36.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010142526 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142526 SCANS=12802 55.054089 17.103001 67.054008 17.509001 69.06955 6.048 79.054047 10.466 81.069641 33.250999 83.023941 6.552 83.08535 7.954 85.064514 7.396 91.053947 13.395 93.069656 24.091 95.085342 28.895 105.069641 25.671 107.085342 33.834999 108.011246 9.365 109.101013 20.372 112.111847 9.481 114.036758 7.775 119.085464 28.870001 120.044312 30.113001 121.101067 22.237 126.02182 100.0 129.036942 36.235001 131.085419 13.594 133.101089 31.375 135.116776 20.344 136.007385 5.607 137.09613 5.794 145.101135 18.802999 146.023712 6.861 147.116837 27.268 149.13237 14.28 155.005905 14.09 156.040344 21.264 157.100922 6.477 157.565842 21.475 159.116852 23.313999 161.13269 18.27 163.111832 6.904 163.56604 14.768 171.117081 4.863 173.132782 13.157 173.529984 6.684 175.112152 6.391 175.148331 7.078 177.127502 9.703 185.133224 7.667 187.148499 10.764 190.982574 19.579 199.149551 4.595 201.16394 16.263 208.064148 7.894 211.148407 8.209 215.180191 10.053 257.067261 20.862 END IONS BEGIN IONS TITLE=CCMSLIB00010142527 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142527 SCANS=12803 126.021744 3.865 160.042587 16.245001 173.528381 4.788 179.087311 100.0 190.982635 20.101 208.063889 3.443 357.168121 5.323 464.284515 36.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010142528 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tauroursodeoxycholic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142528 SCANS=12804 126.021652 11.187 149.132568 3.363 160.042542 15.111 161.132355 3.643 173.524384 6.364 175.148315 4.353 179.087082 100.0 179.58812 3.286 189.164429 4.419 190.982498 24.639 201.163864 7.83 208.064346 9.106 215.179489 5.173 257.067444 5.895 321.259918 3.109 339.269684 9.786 357.166473 4.405 464.284363 36.196999 END IONS BEGIN IONS TITLE=CCMSLIB00010142529 PEPMASS=547.142 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=MCE-DRUG NAME=1365267-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1 INCHIAUX=ONPGOSVDVDPBCY-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142529 SCANS=12805 43.029125 0.952 54.033821 2.204 55.01783 0.334 55.029072 1.773 63.022896 14.435 64.01815 4.046 64.266037 0.241 65.038536 19.174 68.013039 1.699 77.002106 0.295 80.049431 0.601 81.03344 3.762 82.028694 0.632 82.039894 0.325 83.023926 36.875999 83.026169 0.572 90.033775 42.952 90.036339 0.513 92.049416 11.534 93.033455 0.449 99.022896 0.68 104.0494 0.398 108.044319 1.222 110.034843 11.322 110.037209 0.238 110.059975 2.609 111.043991 1.263 112.050522 0.515 112.111824 0.66 120.036926 0.964 120.044334 39.419998 120.046364 0.604 121.028358 8.162 121.039574 1.011 128.04541 3.017 131.060272 0.741 136.007385 0.575 136.039261 9.278 137.045776 0.875 138.029877 1.553 146.016861 0.505 146.023605 69.698997 146.034775 12.209 149.698608 0.246 149.707458 0.256 149.710281 0.47 149.713028 1.136 149.716156 1.501 149.719086 0.855 149.721954 0.292 149.724289 0.355 155.005783 1.698 156.013611 0.584 156.040314 39.594002 156.044235 0.236 163.005646 0.33 170.976273 0.293 173.51622 0.686 173.521988 1.006 173.525284 1.056 173.527191 0.253 173.530518 0.768 186.066315 0.899 190.982529 3.764 214.061386 1.651 215.069092 0.424 229.072449 0.262 257.051147 0.602 257.054504 0.677 257.066956 100.0 357.167206 8.86 447.042664 11.459 547.142029 0.611 END IONS BEGIN IONS TITLE=CCMSLIB00010142530 PEPMASS=547.142 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=MCE-DRUG NAME=1365267-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1 INCHIAUX=ONPGOSVDVDPBCY-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142530 SCANS=12806 83.023949 15.86 90.033951 0.8 92.049568 0.736 110.034843 7.978 112.111824 0.819 120.04435 36.438999 121.028351 9.832 128.04541 2.877 146.023651 26.118 146.03447 0.74 155.005768 2.106 156.040314 49.102001 173.51622 0.851 173.530518 0.953 190.982498 4.668 214.061493 2.047 257.066986 100.0 357.167206 10.988 447.042664 14.211 547.142029 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010142531 PEPMASS=547.142 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=MCE-DRUG NAME=1365267-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1 INCHIAUX=ONPGOSVDVDPBCY-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142531 SCANS=12807 83.023949 32.299 90.033951 1.629 92.049568 1.498 110.034843 16.247 112.111824 1.668 120.044357 74.210999 121.028351 20.023001 128.04541 5.86 146.023651 53.189999 146.03447 1.508 155.005768 4.288 156.040329 100.0 173.530319 1.94 190.98259 9.507 214.061493 4.17 257.066956 42.577 END IONS BEGIN IONS TITLE=CCMSLIB00010142532 PEPMASS=547.142 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=MCE-DRUG NAME=1365267-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1 INCHIAUX=ONPGOSVDVDPBCY-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142532 SCANS=12808 120.044044 0.877 156.039902 1.841 173.530731 0.898 190.9823 1.945 257.066956 100.0 357.167755 1.656 447.042969 7.925 END IONS BEGIN IONS TITLE=CCMSLIB00010142533 PEPMASS=547.142 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=MCE-DRUG NAME=1365267-27-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1 INCHIAUX=ONPGOSVDVDPBCY-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142533 SCANS=12809 173.51622 3.261 257.067078 100.0 357.167114 42.098999 447.04248 54.445 547.142029 2.905 END IONS BEGIN IONS TITLE=CCMSLIB00010142534 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142534 SCANS=12810 41.026066 0.069 41.038654 1.81 42.033901 3.345 43.054306 0.025 44.0495 1.545 53.002239 0.055 53.038616 0.268 54.010017 0.049 55.017826 0.031 55.054214 7.289 55.056995 0.075 56.049454 0.209 57.057316 0.035 67.054161 0.187 68.049469 0.085 69.057281 0.031 69.069786 2.06 70.06501 6.309 70.06868 0.103 70.071899 0.108 70.073959 0.067 79.054207 0.03 80.049438 0.023 82.065094 0.085 83.072853 0.259 96.080658 0.682 98.026024 0.043 98.090378 0.057 98.092506 0.08 98.096184 100.0 98.099281 0.619 98.103127 2.043 98.107552 1.611 98.11084 0.957 98.115372 0.43 98.119537 0.179 98.123863 0.113 98.128235 0.082 98.163292 0.051 121.028114 0.09 149.703003 0.029 149.710281 0.029 149.7146 0.078 149.718246 0.045 149.721802 0.024 149.726166 0.024 173.524551 0.09 290.135223 0.112 290.212067 19.417 290.289612 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010142535 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142535 SCANS=12811 41.038662 0.264 42.033913 0.681 44.049435 0.964 53.038605 0.063 55.054131 3.098 55.057274 0.075 56.0494 0.209 67.054054 0.092 69.069695 1.323 70.064957 6.309 70.069214 0.103 70.071899 0.108 70.073959 0.067 83.072784 0.259 96.08062 0.682 98.026024 0.043 98.096107 100.0 98.103134 2.043 98.107552 1.611 98.11084 0.957 98.115372 0.43 98.119537 0.179 98.123863 0.113 98.128235 0.082 98.163292 0.051 121.028114 0.09 173.524918 0.09 290.135223 0.112 290.212067 19.417 290.289612 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010142536 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142536 SCANS=12812 98.096199 100.0 98.102951 1.463 98.107758 1.447 98.11071 0.86 END IONS BEGIN IONS TITLE=CCMSLIB00010142537 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142537 SCANS=12813 41.038631 0.264 42.033844 0.681 44.049435 0.964 53.038605 0.063 55.054131 3.098 55.057274 0.075 56.0494 0.209 67.054054 0.092 69.069695 1.323 70.064957 6.309 70.069214 0.103 70.071899 0.108 70.073959 0.067 83.072784 0.259 96.08062 0.682 98.026024 0.043 98.096214 100.0 98.102936 1.495 98.107788 1.427 98.110962 0.957 98.115578 0.406 98.119507 0.138 98.124153 0.113 98.128189 0.082 98.163292 0.051 121.028114 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010142538 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142538 SCANS=12814 42.034187 0.096 70.064949 0.095 98.096031 100.0 98.103226 2.186 98.10743 1.694 98.110748 1.018 98.115227 0.474 98.119553 0.201 98.123756 0.126 290.135223 0.126 290.212036 21.805 290.289612 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010142539 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142539 SCANS=12815 41.038837 0.056 42.034184 0.105 55.054142 0.062 70.064796 0.106 98.096046 100.0 98.103203 2.359 98.107445 1.861 98.110802 0.889 98.115311 0.496 98.119537 0.197 98.123672 0.118 98.128281 0.084 173.524918 0.104 290.212128 5.6 END IONS BEGIN IONS TITLE=CCMSLIB00010142540 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142540 SCANS=12816 41.038631 0.264 42.033848 0.681 44.049438 0.964 53.038605 0.063 55.054134 3.098 55.057274 0.075 55.058792 0.064 56.0494 0.209 67.054054 0.092 69.069702 1.323 70.064964 6.309 70.069214 0.103 70.071899 0.108 70.073959 0.067 83.072784 0.259 96.08062 0.682 98.026024 0.043 98.096222 100.0 98.102943 1.495 98.107788 1.427 98.11097 0.957 98.115578 0.406 98.119507 0.138 98.124153 0.113 98.128189 0.082 98.163292 0.051 121.028114 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010142541 PEPMASS=290.211 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=MCE-DRUG NAME=dyclonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142541 SCANS=12817 41.038837 0.056 42.034184 0.105 55.054142 0.062 70.064796 0.106 98.096031 100.0 98.103226 2.359 98.107422 1.861 98.110802 0.889 98.115311 0.496 98.119537 0.197 98.123672 0.118 98.128281 0.084 173.524918 0.104 290.212128 5.6 END IONS BEGIN IONS TITLE=CCMSLIB00010142542 PEPMASS=340.177 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=MCE-DRUG NAME=Alogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 INCHIAUX=ZSBOMTDTBDDKMP-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142542 SCANS=12818 42.033802 0.517 43.041637 0.163 44.049412 0.198 54.03373 0.208 55.017826 0.175 55.05415 0.898 56.0494 1.911 57.057178 0.248 58.028816 0.104 62.015068 0.056 63.022896 0.335 65.03849 0.286 66.046249 0.325 67.041489 0.173 67.054062 1.897 68.012962 0.483 68.049316 0.933 69.057144 1.999 70.028404 0.122 70.06498 1.817 78.046318 0.047 79.054008 0.104 80.049355 0.63 81.044624 0.289 81.057228 0.236 82.028633 0.853 82.064972 4.426 83.072807 3.162 84.080627 10.2 84.086273 0.191 84.089699 0.159 85.040962 0.151 85.047241 0.129 87.055046 0.099 89.038452 6.664 89.044456 0.106 90.033791 0.177 91.054268 0.098 93.057281 0.117 94.05278 0.094 94.064941 0.094 95.060158 0.286 96.067955 0.19 96.080681 0.12 97.039703 0.252 97.07589 0.292 98.047394 0.304 99.055206 0.16 99.09156 0.286 101.107422 0.111 103.054176 0.05 105.057297 0.214 106.065102 0.25 107.060463 0.112 108.044365 0.253 108.080711 0.786 109.039558 0.158 109.075951 0.569 110.059929 1.015 111.055092 0.105 115.054062 0.214 116.030052 0.482 116.044609 0.052 116.049385 100.0 116.051468 0.148 116.054245 0.105 116.057487 1.824 116.064377 1.022 116.068527 0.849 116.074219 0.381 116.079361 0.198 117.05719 0.069 118.064964 0.204 121.039558 0.832 121.076004 0.524 122.047699 0.154 122.083832 0.374 123.055305 0.295 123.091682 0.334 124.07579 0.091 125.034309 0.15 125.070778 0.233 125.107292 0.091 126.042305 0.757 126.10244 0.232 127.086578 0.101 130.065186 0.279 131.060425 0.278 131.072937 0.512 132.045456 0.098 132.080292 0.109 133.052261 0.39 133.075989 1.136 134.060043 13.231 134.069351 0.186 135.055283 0.305 137.070969 0.253 139.050201 0.22 140.049164 0.186 140.058197 0.986 141.053528 0.148 142.062576 0.527 142.065079 0.09 144.080917 0.446 145.076111 0.692 147.091599 0.29 148.06282 0.117 149.071075 1.344 149.715195 0.263 149.718002 0.184 150.078903 0.907 151.086655 3.834 152.08194 1.039 153.067474 0.112 154.061462 0.94 154.073776 0.095 155.059372 0.107 155.069946 0.191 156.045425 0.093 156.068283 0.053 156.07695 1.4 157.076141 1.341 157.090622 0.102 158.0327 0.18 158.060028 0.421 159.055344 0.213 163.086685 0.247 164.058212 0.378 165.053024 0.111 165.067841 0.17 165.102814 0.195 166.061356 0.383 166.097855 0.184 167.06041 0.054 167.06955 0.706 167.073044 0.063 168.077393 0.942 169.07637 0.603 169.097305 0.83 170.083618 0.114 170.096939 0.323 171.091873 0.633 172.087082 1.679 173.522797 0.131 173.526382 0.088 176.082031 0.186 177.066284 0.901 178.06134 0.608 178.075012 0.195 178.09787 0.425 179.068787 0.354 179.08226 0.436 179.106049 0.126 180.077393 0.982 181.076141 0.048 181.0849 0.328 182.094604 0.598 182.096542 0.091 182.128693 0.358 183.055679 0.535 183.124115 0.178 185.070938 0.127 189.102371 0.121 190.073563 0.118 190.09671 0.092 192.077133 1.539 194.092773 3.72 195.093262 0.328 195.100494 0.268 196.087357 0.753 197.071442 0.241 197.10759 0.269 198.11496 0.112 199.123352 0.872 206.092941 2.498 207.100571 2.017 208.108429 4.216 212.082611 0.303 215.081985 0.216 220.108154 0.224 221.108307 0.203 223.119812 0.223 223.123352 0.429 224.082123 0.404 224.119049 0.1 224.127106 0.295 238.098007 0.479 238.134384 0.38 240.15033 0.238 249.103195 0.12 257.104523 0.165 266.12915 5.015 269.103943 0.332 281.104187 0.13 283.155945 1.811 295.119781 0.374 297.172607 0.555 323.061127 0.135 323.08255 0.132 323.115631 0.282 323.150696 19.875999 340.079559 0.439 340.099274 0.243 340.103119 0.279 340.138885 0.468 340.177002 68.636002 340.25351 0.479 340.273041 0.542 340.301849 0.159 340.327454 0.099 END IONS BEGIN IONS TITLE=CCMSLIB00010142543 PEPMASS=340.177 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=MCE-DRUG NAME=Alogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 INCHIAUX=ZSBOMTDTBDDKMP-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142543 SCANS=12819 42.033802 0.517 43.041637 0.163 44.049412 0.198 54.03373 0.208 55.017826 0.175 55.054119 0.898 56.049389 1.911 57.057178 0.248 58.028881 0.104 63.022884 0.195 65.038475 0.286 66.046249 0.325 67.041489 0.173 67.054047 1.897 68.012939 0.483 68.049309 0.933 69.057144 1.999 70.028404 0.122 70.06498 1.817 79.053917 0.104 80.049324 0.63 81.044571 0.289 81.057205 0.236 82.028625 0.853 82.064957 4.426 83.0728 3.162 84.08062 10.2 84.086273 0.191 84.089699 0.159 85.040962 0.151 85.047241 0.129 87.055046 0.099 89.038422 6.664 89.044456 0.106 90.033798 0.177 91.054268 0.098 93.057281 0.117 94.05278 0.094 94.064941 0.094 95.060158 0.286 96.067955 0.19 96.080681 0.12 97.039703 0.252 97.07589 0.292 98.047386 0.304 99.055206 0.16 99.09156 0.286 101.10746 0.111 105.057297 0.214 106.065147 0.25 107.060463 0.112 108.044365 0.253 108.080711 0.786 109.039558 0.158 109.075951 0.569 110.059921 1.015 111.055092 0.105 115.05397 0.214 116.030052 0.482 116.049377 100.0 116.057487 1.824 116.064377 1.022 116.068527 0.849 116.074219 0.381 116.079361 0.198 118.064919 0.204 121.039558 0.832 121.076004 0.524 122.047699 0.154 122.083832 0.374 123.055321 0.295 123.091682 0.334 124.07579 0.091 125.034309 0.15 125.070778 0.233 126.042305 0.757 126.10244 0.232 127.086578 0.101 130.065292 0.279 131.060425 0.278 131.073013 0.328 132.045456 0.098 132.080292 0.109 133.052277 0.39 133.076004 1.136 134.060043 13.231 134.069351 0.186 135.055252 0.305 137.070969 0.253 139.050201 0.22 140.049088 0.186 140.058197 0.986 141.053528 0.148 142.062576 0.527 144.080978 0.446 145.076111 0.692 147.091599 0.29 148.06282 0.117 149.071091 1.344 150.078934 0.907 151.08667 3.834 152.08194 1.039 153.067474 0.112 154.061462 0.94 154.073807 0.095 155.058472 0.107 155.069946 0.191 156.045425 0.093 156.07695 1.4 157.076172 1.341 157.090622 0.102 158.0327 0.18 158.060028 0.421 159.055344 0.213 163.086716 0.247 164.058243 0.378 165.053024 0.111 165.067841 0.17 165.102875 0.195 166.061417 0.383 166.097855 0.184 167.06955 0.706 168.077393 0.942 169.076569 0.603 169.097305 0.83 170.083588 0.114 170.097107 0.323 171.091919 0.633 172.087082 1.679 176.082031 0.186 177.06636 0.901 178.06134 0.608 178.075012 0.195 178.097931 0.425 179.068741 0.354 179.082413 0.436 179.106049 0.126 180.077454 0.982 181.0849 0.328 182.094437 0.598 182.128693 0.358 183.055801 0.535 183.124115 0.178 185.070938 0.127 189.102371 0.121 190.073563 0.118 190.09671 0.092 192.077194 1.539 194.092773 3.72 195.093658 0.328 195.100494 0.268 196.087479 0.753 197.071655 0.241 197.107925 0.269 198.115005 0.112 199.123428 0.872 206.093018 2.498 207.100662 2.017 208.10849 4.216 212.082611 0.303 215.082031 0.216 220.108139 0.224 221.108627 0.203 223.119812 0.223 223.123428 0.429 224.082214 0.404 224.119385 0.1 224.127106 0.295 238.09816 0.479 238.134628 0.38 240.15033 0.238 249.103439 0.12 257.104523 0.165 266.129456 5.015 269.104156 0.332 281.104187 0.13 283.156097 1.811 295.119873 0.374 297.172607 0.555 323.061127 0.135 323.08255 0.132 323.115631 0.282 323.150879 19.875999 340.079559 0.439 340.099274 0.243 340.103119 0.279 340.138885 0.468 340.177002 68.636002 340.25351 0.479 340.273041 0.542 340.301849 0.159 340.327454 0.099 END IONS BEGIN IONS TITLE=CCMSLIB00010142544 PEPMASS=340.177 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=MCE-DRUG NAME=Alogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 INCHIAUX=ZSBOMTDTBDDKMP-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142544 SCANS=12820 42.033802 0.517 43.041637 0.163 44.049412 0.198 54.03373 0.208 55.017826 0.175 55.054119 0.898 56.049389 1.911 57.057178 0.248 58.028881 0.104 63.022884 0.195 65.038475 0.286 66.046249 0.325 67.041489 0.173 67.054054 1.897 68.012939 0.483 68.049309 0.933 69.057144 1.999 70.028404 0.122 70.06498 1.817 79.053917 0.104 80.049324 0.63 81.044571 0.289 81.057205 0.236 82.028625 0.853 82.064957 4.426 83.072807 3.162 84.08062 10.2 84.086273 0.191 84.089699 0.159 87.055046 0.099 89.038422 6.664 89.044456 0.106 90.033798 0.177 91.054268 0.098 93.057281 0.117 94.05278 0.094 94.064941 0.094 95.060158 0.286 96.067955 0.19 96.080681 0.12 97.039703 0.252 97.07589 0.292 98.047386 0.304 99.055206 0.16 99.091637 0.267 101.10746 0.111 105.057297 0.214 106.065147 0.25 107.060463 0.112 108.044365 0.253 108.080711 0.786 109.039558 0.158 109.075974 0.569 110.059921 1.015 111.055092 0.105 115.05397 0.214 116.030052 0.482 116.04937 100.0 116.057533 1.824 116.064377 1.022 116.068527 0.849 116.074219 0.381 116.079361 0.198 118.064919 0.204 121.039558 0.832 121.076004 0.524 122.047699 0.154 122.083832 0.374 123.055321 0.295 123.091682 0.334 124.07579 0.091 125.034309 0.15 125.070778 0.233 126.042305 0.757 126.102249 0.13 127.086578 0.101 130.065292 0.279 131.060425 0.278 131.073013 0.328 132.045456 0.098 132.080292 0.109 133.052277 0.39 133.076035 1.136 134.060043 13.231 134.069351 0.186 135.055252 0.305 137.070969 0.253 139.050201 0.22 140.049088 0.186 140.058197 0.986 141.053528 0.148 142.062576 0.527 144.080978 0.446 145.076111 0.692 147.091553 0.265 148.06282 0.117 149.071091 1.344 150.078934 0.907 151.0867 3.834 152.081985 0.573 153.067474 0.112 154.061462 0.94 154.073807 0.095 155.058472 0.107 155.069946 0.191 156.045425 0.093 156.07695 1.4 157.076172 1.341 157.090622 0.102 158.0327 0.18 158.06012 0.421 159.055344 0.213 163.086716 0.247 164.058243 0.378 165.053024 0.111 165.067841 0.17 165.102875 0.195 166.061417 0.383 166.097855 0.184 167.06955 0.706 168.077393 0.942 169.076569 0.603 170.083588 0.114 170.097107 0.323 171.091919 0.633 176.082275 0.186 177.06636 0.901 178.06134 0.608 178.075012 0.195 178.097931 0.425 179.068741 0.354 179.082413 0.436 179.106049 0.126 180.077454 0.982 181.084763 0.328 182.094437 0.598 183.055801 0.535 185.070938 0.127 190.073563 0.118 190.09671 0.092 192.077194 1.539 194.092834 3.72 195.093658 0.328 196.087479 0.753 197.071655 0.241 197.107925 0.269 198.115005 0.112 199.123505 0.872 206.093018 2.498 207.100723 2.017 208.108627 1.697 212.082611 0.303 215.081863 0.216 220.107574 0.134 221.108627 0.203 223.123428 0.429 224.082306 0.404 224.119385 0.1 238.09816 0.479 238.134628 0.38 240.150421 0.238 249.103439 0.12 266.129761 1.874 END IONS BEGIN IONS TITLE=CCMSLIB00010142545 PEPMASS=340.177 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=MCE-DRUG NAME=Alogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 INCHIAUX=ZSBOMTDTBDDKMP-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142545 SCANS=12821 83.072807 0.297 84.080734 1.071 85.04084 0.22 85.047394 0.188 99.091675 0.163 116.049721 2.324 126.102348 0.163 133.076218 0.384 134.060013 0.379 151.086594 0.976 152.082016 0.516 169.097305 0.703 172.08696 1.378 182.128204 0.171 194.092545 0.654 199.123154 0.203 206.093353 0.211 207.100525 0.509 208.108231 2.218 215.082031 0.163 224.127151 0.171 266.128906 2.754 269.104584 0.148 281.103271 0.14 283.15564 1.442 295.119781 0.209 297.175049 0.148 323.150269 18.243 340.078979 0.639 340.099274 0.353 340.176605 100.0 340.25351 0.698 340.273041 0.79 340.301849 0.231 340.327454 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010142546 PEPMASS=340.177 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=MCE-DRUG NAME=Alogliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 INCHIAUX=ZSBOMTDTBDDKMP-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142546 SCANS=12822 67.05397 0.395 70.064903 0.242 82.06498 0.248 83.072784 2.161 84.080574 5.714 85.041153 0.248 85.047028 0.247 99.091438 0.736 109.07579 0.244 116.049393 17.708 116.056725 0.263 126.102585 0.598 133.075897 2.183 134.060013 2.798 147.091644 0.747 151.086609 4.037 152.081894 2.68 158.059875 0.575 169.097305 2.141 172.087143 4.33 176.081573 0.265 181.08522 0.35 182.12886 0.923 183.124115 0.458 189.102371 0.312 194.092697 3.697 195.100494 0.691 199.123352 0.916 206.092911 1.253 207.100601 2.706 208.108521 10.874 215.082199 0.526 220.108475 0.577 223.119812 0.576 224.082001 0.476 224.12709 0.76 240.150223 0.453 257.104523 0.424 266.129547 12.934 269.104034 0.856 281.104858 0.336 283.156342 4.67 295.119904 0.964 297.17215 1.432 323.061127 0.349 323.08255 0.34 323.115631 0.727 323.151245 51.266998 340.080475 0.73 340.103119 0.72 340.138885 1.206 340.177704 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142547 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142547 SCANS=12823 42.033787 1.431 44.049423 1.567 51.022945 2.146 53.038589 0.52 54.033848 0.806 55.054119 0.801 56.049389 0.496 63.022923 0.319 64.030708 0.344 65.038544 1.886 66.046371 0.242 70.065002 5.589 72.080597 19.288 75.022926 0.235 77.038506 2.674 78.033813 0.597 79.041634 0.215 79.054199 0.527 80.049515 0.217 82.064934 1.179 84.080589 100.0 84.086266 1.694 84.089455 1.446 84.092255 1.077 86.090683 0.424 86.096268 27.764999 89.038513 9.314 90.046349 6.529 91.041626 0.315 91.054176 0.796 92.049408 1.476 93.057236 3.814 95.049065 6.194 96.044319 0.836 99.091553 10.398 101.107262 0.56 102.046349 0.291 103.054161 3.685 104.049385 3.932 105.04464 1.124 105.069794 0.659 106.065086 0.91 107.072906 0.279 110.059959 0.32 115.054153 1.819 116.049393 0.448 117.05722 23.549999 117.059326 0.372 118.065048 3.103 119.060295 11.058 119.072823 0.263 120.080711 0.851 128.049423 0.618 130.065063 15.909 130.0672 0.239 131.060303 20.441 131.062943 0.215 131.072922 0.594 132.068253 3.237 132.074829 0.252 132.077805 0.223 132.080688 89.249001 132.083191 0.342 132.086075 0.522 132.088226 0.171 132.090393 1.534 132.103668 0.683 133.076248 0.575 133.088516 0.35 134.096375 6.18 139.054184 0.32 141.057236 0.307 144.080734 0.693 145.076004 0.762 146.059998 0.244 146.071213 5.231 146.09639 1.268 147.079056 1.102 147.081284 0.891 147.091599 46.571999 147.098358 0.328 148.072968 0.41 148.086899 17.620001 148.09993 0.401 149.107315 9.846 149.709549 0.475 149.715286 1.02 149.717514 0.749 149.722336 0.483 150.091278 2.017 154.065048 1.15 156.080658 0.599 157.088715 0.253 159.091736 0.268 161.107346 12.916 163.122955 2.636 168.080826 0.324 171.091736 0.339 172.112091 1.978 173.107315 1.843 173.521103 0.419 173.523956 0.671 173.526428 0.406 184.112061 0.776 199.123032 1.076 200.118332 1.319 201.138687 27.905001 201.159348 0.401 202.134048 7.466 203.154434 1.76 205.07608 0.255 215.154282 0.583 217.145081 3.167 218.150467 1.387 218.165451 3.588 219.160812 3.709 220.181061 4.496 232.181107 29.486 250.134094 1.016 262.134186 6.898 262.165558 0.338 279.160675 63.741001 333.206879 0.912 350.233795 78.055 350.283356 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010142548 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142548 SCANS=12824 42.033787 1.431 44.049393 1.567 55.054043 0.801 56.049358 0.496 70.064972 5.589 72.080597 19.288 82.064934 1.179 84.080574 100.0 84.086266 1.694 84.089455 1.446 84.092255 1.077 86.090683 0.424 86.096237 27.764999 99.091545 10.398 101.107262 0.56 117.057098 5.391 119.060265 11.058 130.065063 2.147 131.060272 20.441 132.068787 0.881 132.080658 89.249001 132.090393 1.534 132.103668 0.683 133.076874 0.374 133.088455 0.35 134.096375 6.18 146.071228 5.231 146.096603 0.699 147.081284 0.891 147.091614 22.997 148.072968 0.41 148.086914 17.620001 148.100479 0.326 149.107315 9.846 150.091187 1.314 161.107407 12.916 163.122971 2.636 172.112259 0.967 173.106689 0.538 173.520401 0.419 173.524017 0.671 184.112045 0.44 199.122986 0.727 200.118515 0.752 201.138794 18.768999 201.159348 0.401 202.134079 7.466 203.154434 1.76 215.154312 0.583 217.145081 3.167 218.150467 1.387 218.165451 3.588 219.160812 3.709 220.181061 4.496 232.181122 29.486 250.134094 1.016 262.134216 6.898 262.165558 0.338 279.160706 63.741001 333.206879 0.912 350.233795 78.055 350.283356 0.445 END IONS BEGIN IONS TITLE=CCMSLIB00010142549 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142549 SCANS=12825 42.033787 1.431 44.049393 1.567 55.054043 0.801 56.049358 0.496 70.064903 5.589 72.080521 19.288 82.064934 1.179 84.080513 100.0 84.086212 1.694 84.089485 1.446 84.092255 1.077 86.090683 0.424 86.096161 27.764999 99.091431 5.196 117.057098 5.391 119.060181 11.058 130.065063 2.147 131.060211 20.441 132.080612 89.249001 132.090042 1.534 132.103668 0.683 134.096298 2.932 146.071167 5.231 146.096603 0.699 147.080887 0.891 147.091537 21.636999 148.086807 1.485 149.1073 1.864 150.091217 1.314 161.107361 5.902 163.123123 1.132 172.112259 0.967 173.106689 0.538 173.519699 0.419 184.112045 0.44 199.122986 0.727 200.11911 0.717 201.138809 8.909 262.13443 2.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142550 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142550 SCANS=12826 70.065071 3.101 72.080704 26.701 84.080719 85.013 84.08931 0.6 86.096367 28.388 99.091629 22.184999 101.107262 1.195 119.060394 11.945 131.060425 13.041 132.068787 1.881 132.080811 38.695 132.091965 0.738 133.076874 0.798 133.088455 0.746 134.096466 13.185 146.07132 4.865 147.081802 1.408 147.09169 49.063999 148.072968 0.874 148.08696 37.594002 148.100479 0.696 149.107346 21.007 150.09111 1.079 161.107452 27.556999 163.122986 5.624 173.521317 0.694 173.524338 1.229 200.118301 1.605 201.138809 40.044998 201.159348 0.856 202.134186 15.929 203.154465 3.754 215.154312 1.243 217.145187 3.316 218.150467 2.96 218.165894 5.976 219.160889 7.217 220.181168 9.593 232.181213 62.909 250.134201 2.167 262.134186 14.717 262.165558 0.721 279.160858 100.0 333.206757 0.881 350.2341 25.884001 350.283356 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010142551 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142551 SCANS=12827 70.065582 0.511 72.08062 5.925 84.08062 9.6 84.086525 0.461 86.096291 2.763 99.091507 8.225 119.060364 1.822 131.060638 1.244 132.080826 4.064 134.096298 4.889 146.071274 0.74 147.091522 7.274 148.086792 8.61 149.107269 3.782 161.107361 3.596 163.122589 0.7 173.523727 0.859 200.118088 0.76 201.138672 5.887 202.133896 5.595 203.154343 0.898 217.14502 4.057 218.1651 4.597 219.160751 4.752 220.180923 4.448 232.180984 27.132 250.133896 0.623 262.134094 3.039 279.160553 81.661003 333.20694 1.168 350.233734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142552 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142552 SCANS=12828 42.033791 1.431 44.049381 1.567 55.053974 0.801 56.049358 0.496 70.064911 5.589 72.080521 19.288 82.064919 1.179 84.080513 100.0 84.086143 1.694 84.089539 1.446 84.092255 1.077 86.096169 27.764999 99.091431 5.196 117.057129 5.391 119.060188 11.058 130.065033 2.147 131.060226 20.441 132.080612 89.249001 132.089966 1.534 132.103668 0.683 134.096344 2.932 146.071182 5.231 146.096603 0.699 147.080887 0.891 147.091537 21.636999 148.086853 1.485 149.107346 1.864 150.091202 1.314 161.10733 5.902 163.123123 1.132 172.112259 0.967 173.106689 0.538 184.112045 0.44 199.122986 0.727 200.11911 0.717 201.138809 8.909 262.134521 2.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142553 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142553 SCANS=12829 70.065163 3.101 72.080757 26.701 84.08078 85.013 86.09642 28.388 99.09169 22.184999 101.107262 1.195 119.060448 11.945 131.060486 13.041 132.068787 1.881 132.080841 38.695 133.076874 0.798 133.088455 0.746 134.096527 13.185 146.07135 4.865 147.081802 1.408 147.091736 49.063999 148.072968 0.874 148.08699 37.594002 149.107376 21.007 150.09111 1.079 161.107468 27.556999 163.123047 5.624 173.521317 0.694 200.118301 1.605 201.138809 40.044998 202.134186 15.929 203.154373 3.754 215.154312 1.243 217.145294 3.316 218.150467 2.96 218.165924 5.976 219.160889 7.217 220.181168 9.593 232.181168 62.909 250.134277 2.167 262.134094 14.717 262.165558 0.721 279.160736 100.0 333.207672 0.881 350.233948 25.884001 350.283356 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010142554 PEPMASS=350.234 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=MCE-DRUG NAME=558447-26-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2 INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 INCHIAUX=WVLHHLRVNDMIAR-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142554 SCANS=12830 70.065582 0.511 72.08065 5.925 84.08065 9.6 84.086525 0.461 86.096306 2.763 99.091507 8.225 119.060417 1.822 131.060638 1.244 132.080887 4.064 134.096283 4.889 146.071274 0.74 147.091507 7.274 148.086761 8.61 149.107193 3.782 161.107315 3.596 163.122589 0.7 173.523453 0.815 200.118088 0.76 201.138611 5.887 202.13385 5.595 203.154343 0.898 217.144943 4.057 218.164932 4.597 219.160706 4.752 220.180832 4.448 232.180878 27.132 250.133896 0.623 262.133911 3.039 279.16037 81.661003 333.20694 1.168 350.23349 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142555 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT9283 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142555 SCANS=12831 45.517677 0.128 51.02293 3.097 52.0182 0.235 53.038582 0.69 54.033821 0.294 55.029099 0.179 56.036934 0.978 57.0448 0.177 59.517986 0.161 62.015053 0.244 75.022865 0.692 77.038513 4.353 78.033768 0.384 78.046326 0.264 79.028961 0.18 79.054161 0.184 84.080658 0.612 88.030693 1.328 89.038513 0.377 90.046349 0.166 91.041611 0.535 91.054169 0.561 95.049072 10.262 95.051712 0.126 96.044319 0.859 101.038544 0.241 102.033745 0.397 103.04158 0.876 103.054123 1.043 104.0494 4.089 105.044655 1.472 105.057251 0.88 106.065033 0.201 107.085678 0.315 114.03376 1.249 115.041603 3.23 116.049461 0.361 117.05722 0.171 119.04908 0.851 119.085449 1.553 120.044334 0.318 127.041603 0.217 128.049408 4.671 129.044662 2.204 130.039932 0.398 130.052521 2.941 130.065063 2.395 131.060333 10.428 132.068192 0.689 132.080841 0.606 133.05217 0.961 135.080597 0.359 140.049332 0.194 141.044586 0.123 141.057144 0.112 142.052505 0.383 143.060318 0.325 143.072693 0.126 144.068192 1.776 145.063324 0.281 145.075882 0.415 146.059967 0.823 146.071167 0.156 147.055206 0.51 149.702454 0.123 149.706177 0.219 149.711685 0.189 149.714096 0.515 149.716934 0.748 149.718903 0.227 149.724564 0.228 149.727997 0.133 153.04454 0.189 154.05249 0.215 155.048218 0.143 155.052856 0.176 155.060272 25.209 155.067749 0.196 156.055557 12.877 156.068085 0.772 157.063461 12.758 157.069794 0.174 157.075989 32.382999 157.08371 0.2 158.071274 7.133 158.083633 0.379 159.079117 0.311 167.047577 0.138 167.060394 0.353 168.055801 0.596 168.068207 2.156 169.063446 0.509 169.076065 0.302 170.07135 0.493 173.070999 0.166 173.522583 0.362 173.524979 0.426 173.527664 0.378 180.055756 0.225 181.063507 0.875 182.058807 0.127 182.061798 0.329 182.07132 51.916 182.07872 0.339 182.080902 0.418 183.055374 0.447 183.066635 1.447 183.079269 1.68 184.074417 3.34 184.087067 2.988 185.08223 4.251 185.094727 0.507 195.066589 1.217 196.074448 0.496 196.08696 0.158 197.082169 0.65 200.092957 0.353 207.079239 0.316 210.066269 0.67 210.077499 0.491 211.061356 0.126 211.085419 4.329 212.081223 0.204 212.083847 0.133 212.093201 44.07 212.105164 0.276 213.101013 8.139 214.108826 1.727 222.102783 0.459 226.072372 0.583 238.015961 0.401 238.044678 0.255 238.053741 0.146 238.05806 0.495 238.061234 0.342 238.072403 70.625 238.083862 0.309 238.086533 0.429 238.090317 0.166 238.128906 0.526 239.080261 22.346001 240.088043 2.363 252.088226 0.147 263.080139 0.432 278.103668 0.637 295.052429 0.666 295.13031 100.0 295.191528 0.505 295.209198 0.664 299.161652 7.245 325.140625 7.436 350.2341 0.696 382.198822 7.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142556 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT9283 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142556 SCANS=12832 84.080658 0.612 107.085678 0.315 119.085449 1.553 131.060471 1.355 132.080841 0.606 135.080597 0.359 144.068161 0.714 155.060425 1.273 156.05574 2.024 157.06366 1.244 157.076019 16.344 158.07135 1.908 168.068237 0.59 173.524414 0.413 173.527802 0.378 182.071442 17.863001 183.079971 0.36 184.087189 2.609 185.082184 3.628 195.066742 0.773 200.092865 0.353 210.066284 0.373 211.08548 3.81 212.093262 36.047001 213.101105 8.139 214.108856 1.727 226.072266 0.575 238.015961 0.401 238.044678 0.255 238.072418 62.685001 238.128906 0.526 239.080292 22.346001 240.087936 2.363 263.079987 0.432 278.103516 0.637 295.052429 0.666 295.13031 100.0 295.191528 0.505 295.209198 0.664 299.161682 7.245 325.140656 7.436 350.2341 0.696 382.198822 7.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142557 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT9283 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142557 SCANS=12833 84.080658 0.976 107.085678 0.502 119.08551 1.743 131.060471 2.161 132.080841 0.967 144.068161 1.139 155.060425 2.032 156.05574 3.229 157.06366 1.985 157.076019 26.073999 158.07135 3.043 168.068237 0.942 173.528366 0.564 182.071442 28.496 183.079971 0.575 184.087189 4.162 185.082184 5.788 195.066742 1.233 200.092865 0.563 210.066284 0.596 211.08548 6.077 212.093277 57.505001 213.101105 12.983 214.108856 2.755 226.072266 0.917 238.015961 0.639 238.072418 100.0 238.128906 0.839 239.080261 35.647999 240.087936 3.77 263.079987 0.689 278.102722 0.515 299.161743 4.425 325.140594 3.308 END IONS BEGIN IONS TITLE=CCMSLIB00010142558 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT9283 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142558 SCANS=12834 119.08548 1.192 135.080673 0.314 173.524414 0.413 212.093399 7.247 238.044678 0.255 238.072632 9.059 239.081955 0.306 295.052155 0.666 295.130402 100.0 295.191528 0.505 295.209259 0.664 299.161804 5.567 325.1409 6.374 350.2341 0.696 382.198944 7.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142559 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT9283 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142559 SCANS=12835 119.085381 2.346 135.080536 0.542 173.527267 0.571 212.093201 29.402 238.072327 35.606998 239.080811 0.734 278.103912 0.962 295.052887 0.596 295.130157 100.0 295.209137 0.723 299.161591 10.942 325.140442 11.231 382.198425 3.381 END IONS BEGIN IONS TITLE=CCMSLIB00010142560 PEPMASS=410.207 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=MCE-DRUG NAME=LY-518674 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 INCHI=InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29) INCHIAUX=PNHFDVSKDSLUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142560 SCANS=12836 42.033875 0.244 43.017864 0.315 50.015118 0.529 51.022942 17.393 53.013424 0.091 53.038589 4.961 55.017872 0.111 55.02906 0.139 56.049442 0.127 59.049042 0.417 63.022892 0.37 65.038536 3.654 66.046371 0.799 67.054184 0.156 68.049438 0.091 76.030663 0.092 77.038521 7.478 78.046326 0.732 79.054153 21.955 79.056259 0.315 81.033447 0.152 87.043991 0.19 89.03849 0.452 90.046318 0.127 91.054153 0.733 95.049072 28.870001 95.051804 0.288 98.034744 0.399 102.046326 0.331 103.054153 12.074 104.061966 0.475 105.04464 4.313 105.053032 0.244 105.060913 0.291 105.065643 0.408 105.069756 100.0 105.073006 0.956 105.076698 1.608 105.08242 0.861 105.086243 0.844 105.090927 0.327 106.065094 0.124 107.049042 0.262 109.039604 0.127 112.050377 0.166 115.054161 1.795 116.045364 0.33 116.049347 0.169 117.057213 0.369 117.069748 1.007 119.085335 0.129 121.064735 0.384 124.050484 1.339 126.066063 2.579 128.061935 0.599 129.069778 1.181 130.077621 2.137 131.048935 0.101 131.085541 0.108 132.044281 1.237 132.080704 0.284 133.064682 0.473 143.085373 0.317 144.080673 0.115 145.064713 0.291 145.101028 13.562 145.103653 0.198 146.05986 0.157 147.080307 0.187 149.709259 0.211 149.71283 0.268 149.716446 0.539 149.719116 0.303 149.722504 0.261 149.730469 0.124 152.06189 0.12 154.065048 0.113 155.085388 0.231 156.093506 0.11 158.072525 0.133 159.06778 0.184 160.063248 0.092 160.075638 2.746 160.089645 0.187 161.070908 1.263 161.095779 0.295 162.091339 0.112 171.080383 0.144 172.07547 0.251 173.070969 0.113 173.095856 0.329 173.517624 0.205 173.523163 0.327 173.526245 0.227 173.529739 0.28 184.075668 0.146 187.0867 0.455 188.094376 0.169 189.102234 10.473 202.097702 0.198 220.108185 2.848 230.12883 0.201 232.1082 9.544 254.12883 0.205 260.139069 0.708 270.12381 0.152 272.139496 3.831 324.170715 14.875 364.201843 2.842 410.207794 3.108 END IONS BEGIN IONS TITLE=CCMSLIB00010142561 PEPMASS=410.207 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=MCE-DRUG NAME=LY-518674 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 INCHI=InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29) INCHIAUX=PNHFDVSKDSLUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142561 SCANS=12837 51.022926 0.311 59.049042 0.484 77.038437 0.817 79.054054 3.841 87.043991 0.22 95.048965 1.465 98.034668 0.438 103.054054 2.378 105.043854 0.214 105.053032 0.283 105.06044 0.337 105.069656 100.0 105.076851 1.865 105.08242 0.999 105.086243 0.979 105.090927 0.379 121.064751 0.319 124.050423 0.616 126.066032 2.991 132.044205 1.134 133.064514 0.46 143.085327 0.263 145.064774 0.325 145.101013 5.963 147.080185 0.216 160.075546 2.153 160.089645 0.217 161.070923 0.545 161.095642 0.342 172.075165 0.292 173.09549 0.304 173.517624 0.238 173.522369 0.34 173.529739 0.324 187.0867 0.527 189.102173 5.537 202.097702 0.23 220.1082 3.304 232.108185 10.015 260.139069 0.821 272.139587 3.344 324.170715 17.253 364.201843 3.296 410.207794 3.605 END IONS BEGIN IONS TITLE=CCMSLIB00010142562 PEPMASS=410.207 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=MCE-DRUG NAME=LY-518674 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 INCHI=InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29) INCHIAUX=PNHFDVSKDSLUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142562 SCANS=12838 51.022926 0.311 59.049042 0.484 77.038437 0.817 79.054031 3.841 87.044029 0.213 95.048965 1.465 98.034668 0.438 103.054054 2.378 105.043854 0.214 105.06044 0.337 105.069641 100.0 105.077003 1.865 105.082291 0.999 105.086288 0.979 105.090927 0.379 121.064751 0.319 124.05043 0.616 126.066032 2.991 132.044205 1.134 133.064514 0.46 143.085327 0.263 145.064774 0.325 145.101028 0.544 147.080185 0.216 160.075546 2.153 160.089645 0.217 161.070923 0.545 161.095642 0.342 172.075165 0.292 173.09549 0.304 173.529739 0.324 187.0867 0.527 189.102173 5.537 202.097702 0.23 220.108124 3.304 232.108017 0.602 260.138916 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010142563 PEPMASS=410.207 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=MCE-DRUG NAME=LY-518674 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 INCHI=InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29) INCHIAUX=PNHFDVSKDSLUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142563 SCANS=12839 79.054451 0.328 87.043953 0.339 105.053032 0.436 105.069725 100.0 105.076546 1.807 105.08268 1.063 105.086159 0.856 124.0504 0.496 126.066063 0.4 145.101074 9.181 173.517624 0.367 189.102188 1.111 220.108246 4.548 232.108215 15.419 260.13916 1.265 272.139618 5.149 324.170624 20.712 364.201477 3.233 410.208374 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010142564 PEPMASS=410.207 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=MCE-DRUG NAME=LY-518674 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 INCHI=InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29) INCHIAUX=PNHFDVSKDSLUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142564 SCANS=12840 105.069572 100.0 105.077011 1.553 105.082283 1.223 145.100906 12.41 173.522369 1.091 220.108414 1.671 232.108109 9.168 272.139404 2.837 324.170776 55.324001 364.202057 10.57 410.207764 11.561 END IONS BEGIN IONS TITLE=CCMSLIB00010142565 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142565 SCANS=12841 41.038651 1.695 43.017914 0.39 50.015148 0.733 51.022976 11.592 52.030792 0.252 53.038616 1.859 54.010021 0.087 55.017876 2.13 55.054115 0.258 56.049374 0.33 62.015118 0.546 63.022926 4.561 64.030769 0.115 65.036507 0.115 65.038567 33.867001 65.0411 0.152 67.054192 0.571 69.033463 0.152 74.015083 0.867 75.022919 0.534 76.030731 0.968 77.038551 12.16 77.040565 0.152 78.046379 1.786 79.017815 0.111 79.054207 4.668 81.033478 0.316 82.064896 3.151 84.080559 1.235 85.007378 0.083 86.015091 0.239 87.022903 0.426 89.038559 2.102 90.046432 0.198 91.050827 0.273 91.054207 70.480003 91.056831 1.013 91.060539 0.091 93.06987 0.848 95.049126 12.613 95.052307 0.124 98.015099 0.374 99.022942 0.11 100.030693 0.221 102.046371 1.526 103.054199 3.466 104.062012 2.373 105.033463 0.13 105.044716 2.517 105.069878 0.579 107.049118 35.084 107.052231 0.392 107.054657 0.115 109.007362 0.109 109.064735 0.202 110.015121 0.121 111.022873 0.13 113.038589 0.137 114.046379 0.1 115.05423 9.202 115.056366 0.175 116.062027 0.127 117.069855 5.7 118.041191 0.109 119.049126 0.316 119.085495 7.812 121.064751 0.222 126.046371 1.052 127.054207 1.421 128.062027 13.175 128.064377 0.108 129.069824 3.841 131.049118 2.733 131.052124 0.089 132.056961 5.966 132.059998 0.104 134.072647 0.59 139.054245 1.189 141.069885 0.398 145.064789 3.262 146.072617 1.795 147.069595 0.092 147.073486 0.664 147.080414 100.0 147.085907 0.76 147.089249 0.271 149.702621 0.111 149.709351 0.18 149.715424 0.303 149.718323 0.191 149.722961 0.219 149.729614 0.113 150.046448 0.729 151.054276 1.059 152.062057 11.348 152.064896 0.105 155.060333 1.335 161.038605 0.233 162.046432 0.317 163.054321 0.121 164.062286 0.198 165.070007 4.891 166.07782 1.126 167.085632 9.127 169.06488 0.21 173.517807 0.267 173.521561 0.108 173.523987 0.404 173.526764 0.307 176.062149 0.112 215.130356 0.288 427.239777 1.998 END IONS BEGIN IONS TITLE=CCMSLIB00010142566 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142566 SCANS=12842 55.054054 1.798 56.049374 2.302 82.064896 21.997 84.080559 8.618 91.054039 13.369 107.049026 3.631 117.069923 1.851 119.085342 9.787 129.069809 5.826 132.056946 2.337 134.072647 4.117 146.072449 2.388 147.080399 100.0 167.085785 3.817 173.517807 1.861 173.523636 2.819 173.526978 2.145 215.130356 2.014 427.239777 13.946 END IONS BEGIN IONS TITLE=CCMSLIB00010142567 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142567 SCANS=12843 55.054054 1.824 56.049374 2.335 82.064926 20.664 84.080574 8.741 91.054047 13.56 107.049026 3.683 117.069923 1.878 119.085396 9.927 129.069809 5.909 132.056946 2.371 134.072723 4.176 146.072449 2.422 147.080444 100.0 167.0858 3.297 173.523636 2.859 END IONS BEGIN IONS TITLE=CCMSLIB00010142568 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142568 SCANS=12844 147.080475 16.483999 173.518051 13.347 173.526978 15.382 427.239899 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142569 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142569 SCANS=12845 82.064873 21.997 84.080544 5.261 91.054016 3.966 119.085121 2.185 129.069778 2.733 134.07251 2.661 147.080338 100.0 167.085754 3.817 173.517532 1.72 215.130356 2.014 427.238861 1.642 END IONS BEGIN IONS TITLE=CCMSLIB00010142570 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142570 SCANS=12846 82.06485 22.353001 84.080544 9.128 91.053978 13.006 107.048805 5.187 119.085342 11.743 129.069885 5.639 147.080353 100.0 173.523636 9.267 END IONS BEGIN IONS TITLE=CCMSLIB00010142571 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142571 SCANS=12847 147.080322 18.552999 173.518051 15.023 427.239716 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142572 PEPMASS=427.238 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=MCE-DRUG NAME=Darifenacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 INCHIAUX=HXGBXQDTNZMWGS-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142572 SCANS=12848 82.064835 21.091999 84.08046 6.11 91.053886 4.007 147.0802 100.0 167.085999 4.798 173.518127 5.289 END IONS BEGIN IONS TITLE=CCMSLIB00010142573 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142573 SCANS=12849 42.033909 4.311 43.029137 2.855 44.013138 0.935 50.518257 0.188 51.022964 2.536 52.018215 7.477 52.030769 0.824 53.002239 0.646 53.013443 0.528 53.026005 0.279 53.03862 0.258 54.033859 3.942 55.017872 5.483 57.069706 1.293 61.352554 0.319 61.35648 0.252 65.038544 2.07 67.02903 0.779 67.054123 0.445 69.044693 2.534 70.028717 0.36 77.038445 1.069 78.046188 0.35 79.029037 0.451 80.013069 15.101 80.036804 2.815 81.033432 0.22 81.04467 2.054 91.054039 2.38 92.049446 0.616 93.03344 0.384 93.044769 0.119 93.069527 0.417 95.049019 7.893 97.039597 17.4 102.033836 0.257 104.049408 0.342 105.044594 0.597 105.057411 0.231 105.069664 2.357 106.039932 34.320999 106.043236 0.37 106.045471 0.192 107.047859 0.719 108.056702 2.847 109.028358 1.087 109.051964 0.977 111.043999 0.44 111.055328 0.33 117.057159 0.28 118.052773 0.131 119.060257 1.465 120.044327 9.333 120.055649 0.521 121.028351 1.18 121.039589 0.178 121.064613 1.801 122.058578 4.689 123.043839 4.481 123.066406 7.005 124.050484 6.668 125.034538 1.395 130.028687 0.341 130.039948 0.796 131.060318 0.518 131.085526 0.389 132.044373 0.587 132.068207 1.793 133.052124 2.241 133.101044 0.351 134.059525 1.52 135.043839 2.537 135.066513 4.912 137.047226 0.133 144.044205 0.402 146.04744 0.137 147.055145 5.766 147.066544 14.292 148.03923 0.121 148.061829 0.399 148.074402 0.297 149.045761 6.712 149.069595 1.117 149.709946 0.46 149.713226 0.366 149.715591 0.621 149.718445 0.479 149.725571 0.241 150.053482 2.155 150.066299 0.885 151.111603 1.291 157.050934 0.159 158.023514 0.183 158.058762 0.168 159.080673 0.332 160.063278 0.31 161.047119 0.254 161.069672 0.571 161.10733 4.575 162.053955 0.65 172.06189 0.132 173.516006 0.354 173.518631 0.43 173.521942 0.432 173.524414 0.554 173.526672 0.314 173.530121 0.469 174.077713 0.429 175.050293 0.827 175.061584 9.784 175.085434 0.777 176.056778 0.931 177.040833 1.104 177.066696 0.233 181.068604 0.245 185.046112 0.372 189.064987 1.203 190.050491 0.27 190.07254 1.081 191.056839 0.251 197.06311 2.024 202.061157 0.544 202.072433 100.0 202.081238 0.532 202.083496 0.611 202.086761 0.317 202.117188 0.678 203.056519 2.873 203.080322 4.015 204.051346 1.191 205.059891 1.309 220.073959 0.244 224.09317 0.642 237.101059 0.551 241.089676 1.431 248.093002 0.515 252.08812 0.416 254.104996 0.234 255.111923 1.509 263.056458 0.415 264.088745 0.871 265.095978 0.366 276.089172 0.913 279.075775 0.47 280.083374 19.830999 281.066895 0.299 282.099182 0.315 283.107056 0.942 292.084381 0.372 293.092072 0.69 294.099243 1.843 310.094299 0.803 311.10202 5.657 312.109253 0.676 324.109924 0.725 508.166138 1.242 552.192322 13.989 END IONS BEGIN IONS TITLE=CCMSLIB00010142574 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142574 SCANS=12850 52.018074 0.274 57.069706 1.309 61.352554 0.323 61.35648 0.255 65.038498 0.308 67.053986 0.386 77.038391 1.083 78.046188 0.354 80.012932 1.376 80.03672 2.85 81.044479 0.58 91.054039 2.409 93.069527 0.422 95.048882 7.393 97.039436 5.749 105.044502 0.604 105.057411 0.234 105.069664 2.386 106.039818 13.352 107.047882 0.728 108.056686 2.882 109.051964 0.99 117.057159 0.284 119.060074 0.494 120.04438 1.17 121.064613 1.823 122.058571 4.748 123.043839 4.537 123.066338 7.093 124.050407 4.754 125.034447 0.408 131.060333 0.524 131.085526 0.394 132.068207 1.816 133.052094 2.269 133.101044 0.355 134.059494 1.539 135.043839 2.569 135.066422 1.728 144.044205 0.407 147.054947 1.654 147.066559 3.777 148.061829 0.404 148.074463 0.301 149.045761 6.796 149.069595 1.131 149.709946 0.466 149.725571 0.244 150.053482 2.182 150.066299 0.896 151.111603 1.307 159.080673 0.336 160.063278 0.314 161.047119 0.257 161.069672 0.578 161.10733 4.632 162.053955 0.658 173.516006 0.358 173.518631 0.435 173.523544 0.546 173.530121 0.475 174.077957 0.279 175.061615 8.124 175.085464 0.786 176.056778 0.942 177.040833 1.118 177.066696 0.236 181.068604 0.248 185.046371 0.268 189.064987 1.218 190.050491 0.274 190.07254 1.094 191.056839 0.255 197.06311 2.049 202.072449 100.0 202.117188 0.687 203.056534 2.909 203.080338 4.065 204.051346 1.206 205.059891 1.325 220.073959 0.247 224.09314 0.65 237.101059 0.558 241.089676 1.449 248.093002 0.522 252.088165 0.421 254.104996 0.237 255.111923 1.527 264.088745 0.882 265.095978 0.371 276.089172 0.924 279.076172 0.476 280.08371 20.079 282.099182 0.319 283.107056 0.954 292.084381 0.377 293.092072 0.699 294.099274 1.866 310.094543 0.813 311.102081 5.728 312.109192 0.685 324.109924 0.734 508.166138 1.257 552.192322 14.164 END IONS BEGIN IONS TITLE=CCMSLIB00010142575 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142575 SCANS=12851 52.018074 0.64 57.069767 2.379 65.038498 0.721 67.053986 0.903 77.038406 2.534 78.046188 0.829 80.012932 3.219 80.03672 6.67 81.044479 1.358 91.054054 5.638 93.069527 0.989 95.048927 17.301001 97.039452 13.453 105.044609 1.414 105.057411 0.548 105.069717 5.584 106.039825 31.246 107.047882 1.703 108.056725 6.745 109.051964 2.316 117.057159 0.664 119.060074 1.156 120.04438 2.739 121.064682 1.94 122.058632 11.111 123.043884 2.943 123.066429 16.599001 124.050415 11.125 125.034447 0.956 131.060333 1.227 131.085526 0.922 132.068161 4.249 133.052124 5.309 133.101044 0.831 134.059586 3.601 135.0439 5.09 135.066452 4.044 144.044205 0.953 147.054947 3.871 147.066605 8.839 148.061829 0.945 148.074463 0.704 149.045807 15.903 149.069748 2.647 150.053528 4.794 150.066376 1.812 151.111664 3.058 159.080673 0.787 160.063278 0.736 161.047852 0.594 161.069534 1.352 161.107437 7.765 162.053757 1.54 173.518524 0.576 173.530121 1.111 174.077957 0.653 175.061676 19.01 175.085464 1.84 176.056732 2.205 177.041061 2.536 177.066696 0.553 185.046371 0.627 189.065399 1.732 190.050491 0.641 190.072998 1.78 191.056839 0.596 197.063217 0.926 202.072647 100.0 203.056931 2.047 203.080536 6.747 204.050064 0.62 205.06012 1.91 220.073959 0.578 224.09314 1.52 237.101166 1.136 248.093246 1.221 252.088165 0.986 254.104996 0.555 255.112045 2.715 264.088776 2.063 276.089172 2.162 279.076874 1.043 280.083832 43.826 282.099701 0.629 283.107727 0.764 292.085175 0.582 294.099426 2.618 END IONS BEGIN IONS TITLE=CCMSLIB00010142576 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142576 SCANS=12852 61.352554 2.278 61.35648 1.8 123.044022 2.214 149.709946 3.29 149.725571 1.723 173.516006 2.528 202.072754 24.455 241.08989 4.64 311.102203 10.85 508.166138 8.877 552.192322 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142577 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142577 SCANS=12853 57.06966 1.309 77.038361 0.697 80.036758 0.252 91.054001 0.756 95.048836 6.734 97.03933 0.934 105.044266 0.273 105.069489 0.755 106.039764 2.352 108.05661 1.248 109.051964 0.91 121.064583 1.823 122.05838 1.543 123.043816 4.537 123.066223 5.823 124.0504 1.307 132.068451 0.298 133.052002 0.535 134.059219 0.569 135.043793 2.569 135.066269 0.259 147.066238 0.625 149.04567 3.111 149.068985 0.281 150.053436 2.182 150.066238 0.896 151.111542 1.224 161.046402 0.257 161.069962 0.277 161.107239 4.632 162.054398 0.298 173.518692 0.435 173.523544 0.546 175.061447 2.656 176.056839 0.752 177.040604 1.118 181.068604 0.248 189.064728 1.218 190.07222 1.094 197.063095 2.049 202.072357 100.0 202.117188 0.687 203.056412 2.909 203.080185 4.065 204.051636 1.206 205.059753 1.325 237.100967 0.558 241.089584 1.449 248.092621 0.345 255.111832 1.527 264.088715 0.748 265.095978 0.371 276.089172 0.839 279.0755 0.476 280.083588 20.079 282.098724 0.319 283.106812 0.954 292.083832 0.377 293.092072 0.699 294.099182 1.866 310.094543 0.813 311.102051 5.728 312.109192 0.685 324.109924 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010142578 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142578 SCANS=12854 52.018074 0.64 57.069767 2.379 65.038498 0.721 67.053986 0.903 77.038406 2.534 78.046188 0.829 80.012932 3.219 80.03672 6.67 81.044479 1.358 91.054054 5.638 93.069527 0.989 95.048927 17.301001 97.039459 13.453 105.044609 1.414 105.057411 0.548 105.069717 5.584 106.039825 31.246 107.047882 1.703 108.056709 6.745 109.051964 2.316 117.057159 0.664 119.060074 1.156 120.04438 2.739 121.064682 1.94 122.05864 11.111 123.043884 2.943 123.066429 16.599001 124.050423 11.125 125.034447 0.956 131.060333 1.227 131.085526 0.922 132.068161 4.249 133.052124 5.309 133.101044 0.831 134.059586 3.601 135.0439 5.09 135.066452 4.044 144.044205 0.953 147.054947 3.871 147.066605 8.839 148.061829 0.945 148.074463 0.704 149.045822 15.903 149.069748 2.647 150.053528 4.794 150.066376 1.812 151.111664 3.058 159.080673 0.787 160.063278 0.736 161.047852 0.594 161.069534 1.352 161.107437 7.765 162.053757 1.54 173.518524 0.576 174.077957 0.653 175.061676 19.01 175.085464 1.84 176.056732 2.205 177.041061 2.536 177.066696 0.553 185.046371 0.627 189.065399 1.732 190.050491 0.641 190.072998 1.78 191.056839 0.596 197.063217 0.926 202.072662 100.0 203.056931 2.047 203.080536 6.747 204.050064 0.62 205.06012 1.91 220.073959 0.578 224.09314 1.52 237.101166 1.136 248.093246 1.221 252.088165 0.986 254.104996 0.555 255.112045 2.715 264.088776 2.063 276.089172 2.162 279.076874 1.043 280.083832 43.826 282.099701 0.629 283.107727 0.764 292.085175 0.582 294.099426 2.618 END IONS BEGIN IONS TITLE=CCMSLIB00010142579 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142579 SCANS=12855 61.352554 2.278 61.35648 1.8 123.044022 2.214 173.515823 2.528 202.072754 24.455 241.08989 4.64 311.102203 10.85 508.166138 8.877 552.192261 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142580 PEPMASS=552.191 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=MCE-DRUG NAME=Bosentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1Oc1c(OCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142580 SCANS=12856 57.06966 1.309 77.038361 0.697 80.036758 0.252 91.054001 0.756 95.048836 6.734 97.03933 0.934 105.044266 0.273 105.069489 0.755 106.039764 2.352 108.05661 1.248 109.051964 0.91 121.064583 1.823 122.05838 1.543 123.043823 4.537 123.066238 5.823 124.0504 1.307 132.068451 0.298 133.052002 0.535 134.059219 0.569 135.043793 2.569 135.066269 0.259 147.066238 0.625 149.04567 3.111 149.068985 0.281 150.053436 2.182 150.066238 0.896 151.111542 1.224 161.046402 0.257 161.069962 0.277 161.107254 4.632 162.054398 0.298 173.518692 0.435 175.061447 2.656 176.056839 0.752 177.040604 1.118 181.068604 0.248 189.064728 1.218 190.07222 1.094 197.063095 2.049 202.072342 100.0 202.117188 0.687 203.056412 2.909 203.080185 4.065 204.051636 1.206 205.059753 1.325 237.100967 0.558 241.089584 1.449 248.092621 0.345 255.111832 1.527 264.088715 0.748 265.095978 0.371 276.089172 0.839 279.0755 0.476 280.083557 20.079 282.098724 0.319 283.106812 0.954 292.083832 0.377 293.092072 0.699 294.099182 1.866 310.094543 0.813 311.102112 5.728 312.109192 0.685 324.109924 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010142581 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142581 SCANS=12857 40.902065 0.688 40.904228 1.057 41.764977 0.221 51.022923 0.359 62.015079 0.702 63.022903 8.851 64.018158 0.493 65.038559 0.859 74.015022 0.338 75.022865 0.438 79.04158 0.218 84.080605 0.577 86.015091 1.215 87.010277 0.298 87.022865 4.554 88.018135 1.549 88.030701 1.011 89.038513 1.768 90.033775 0.781 95.049133 0.351 96.044357 0.287 98.01503 0.259 99.022926 0.344 100.018127 0.389 103.0541 0.315 112.018135 0.268 112.030716 0.457 113.025833 0.286 113.038506 15.834 114.033768 5.652 114.04628 0.386 115.041534 0.509 115.054169 0.814 116.049416 0.795 117.044502 0.297 117.057137 0.323 122.015106 0.24 123.02285 0.455 124.018097 0.432 125.03849 0.666 127.041573 0.381 130.065186 0.3 132.044312 0.86 132.056915 0.372 134.059998 0.451 135.055191 0.359 138.033783 0.899 139.041611 1.788 140.037064 0.249 140.049423 36.859001 141.044662 2.469 141.057251 0.915 142.052536 0.574 144.044342 0.243 146.014954 0.429 147.047928 1.129 148.055603 5.944 149.703125 0.339 149.710281 0.449 149.712585 0.634 149.715683 1.629 149.718872 0.569 149.725754 0.42 149.728088 0.353 149.733002 0.225 150.033844 0.243 151.041611 1.232 152.049408 0.839 153.044724 0.43 154.039963 0.277 154.052383 0.228 157.05217 2.357 158.060059 3.889 159.055328 1.84 165.044815 1.481 166.052628 10.911 167.047745 0.412 167.052139 0.577 167.060471 100.0 167.068314 0.666 167.999573 0.356 168.04451 0.458 168.068253 3.697 170.06012 0.47 173.519592 0.58 173.523056 0.73 173.52562 0.66 173.528091 0.567 177.044846 1.802 178.052612 1.163 179.060471 2.943 180.068817 0.53 181.0634 0.604 185.070969 1.147 192.055557 0.764 192.068085 0.359 193.063477 11.921 194.015167 0.899 194.058929 0.24 194.071304 5.479 195.010406 0.298 195.022919 0.348 196.030838 0.319 197.038559 0.319 197.070984 0.703 204.055756 1.458 205.063507 7.766 206.071442 3.71 207.066101 0.6 216.036972 0.232 219.066788 1.338 220.07457 17.461 220.087021 0.335 221.082382 36.525002 221.107559 0.492 223.041931 0.718 230.071686 0.281 231.066727 2.072 232.074448 1.245 233.082336 30.733999 234.090225 0.466 241.032379 0.456 243.048019 0.547 247.098068 0.732 258.078217 1.07 325.086914 0.753 326.095612 2.563 327.104675 1.124 351.093964 0.749 352.099152 14.927 353.055511 0.511 353.106934 26.472 366.114441 2.848 367.120331 0.491 367.124451 0.466 368.130554 48.234001 END IONS BEGIN IONS TITLE=CCMSLIB00010142582 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142582 SCANS=12858 40.902065 1.427 40.904228 2.191 84.080605 1.196 140.049591 1.514 147.047928 2.341 148.055603 12.323 167.06044 60.902 168.067978 1.913 173.519592 1.203 173.523224 1.486 173.528091 1.175 180.069199 1.098 181.063278 1.251 193.06337 8.31 194.07132 5.74 205.063477 16.1 206.071609 1.593 207.066101 1.244 220.0746 13.391 221.082443 25.523001 221.107559 1.02 233.082336 21.177999 247.098068 1.517 258.078217 2.218 325.086914 1.561 326.095612 5.313 327.104675 2.331 351.093964 1.554 352.099152 30.945999 353.055511 1.06 353.106934 54.882 366.114441 5.905 367.120331 1.017 367.124451 0.967 368.130554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142583 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142583 SCANS=12859 84.080605 2.225 148.055603 16.872999 167.060516 100.0 173.528091 2.186 193.063553 1.864 194.071396 10.681 205.063858 3.249 220.074753 17.365 221.08255 41.061001 221.107559 1.898 233.082382 13.495 247.098129 2.824 352.099579 6.367 353.055511 1.972 353.107117 89.740997 366.114563 3.281 367.124451 1.8 368.130524 69.5 END IONS BEGIN IONS TITLE=CCMSLIB00010142584 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142584 SCANS=12860 40.902065 1.427 40.904228 2.191 173.520111 1.069 173.523224 1.486 368.130554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142585 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142585 SCANS=12861 140.049591 2.487 147.047928 3.844 148.055603 20.233999 167.060379 100.0 168.067978 3.142 173.519135 1.975 180.069199 1.803 181.063278 2.055 193.063354 13.645 194.071228 7.961 205.063446 26.434999 206.071609 2.616 207.066101 2.043 220.074493 21.989 221.082352 41.908001 233.082321 34.772999 247.097992 1.943 258.078217 3.641 325.086914 2.562 326.095612 8.725 327.104675 3.828 351.093964 2.551 352.099091 50.813 353.106781 90.115997 366.11441 9.696 367.120331 1.67 368.130615 8.98 END IONS BEGIN IONS TITLE=CCMSLIB00010142586 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142586 SCANS=12862 148.055603 16.872999 167.060516 100.0 173.528091 2.186 193.063553 1.864 194.071396 10.681 205.063858 3.249 220.074753 17.365 221.082535 41.061001 221.107559 1.898 233.082382 13.495 247.098129 2.824 352.099579 6.367 353.055511 1.972 353.106995 89.740997 366.114563 3.281 367.124451 1.8 368.130402 69.5 END IONS BEGIN IONS TITLE=CCMSLIB00010142587 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142587 SCANS=12863 40.902065 1.427 40.904228 2.191 173.523224 1.486 368.130493 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142588 PEPMASS=368.131 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=MCE-DRUG NAME=APTO-253 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28) INCHIAUX=NIRXBXIPHUTNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142588 SCANS=12864 140.049591 2.487 147.047928 3.844 148.055603 20.233999 167.060379 100.0 168.067978 3.142 180.069199 1.803 181.063278 2.055 193.06337 13.645 194.071228 7.961 205.063431 26.434999 206.071609 2.616 207.066101 2.043 220.074478 21.989 221.082306 41.908001 233.082275 34.772999 247.097992 1.943 258.078217 3.641 325.086914 2.562 326.095612 8.725 327.104675 3.828 351.093964 2.551 352.098999 50.813 353.106659 90.115997 366.11441 9.696 367.120331 1.67 368.130615 8.98 END IONS BEGIN IONS TITLE=CCMSLIB00010142589 PEPMASS=388.061 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=MCE-DRUG NAME=AVL-3288 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11- INCHIAUX=VMAKIACTLSBBIY-BOPFTXTBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142589 SCANS=12865 41.026039 0.583 41.038643 2.894 42.033852 2.168 44.013142 0.319 48.983971 0.424 51.022923 0.617 53.038555 1.492 54.033787 0.452 55.003384 0.155 55.017738 1.411 55.054173 7.951 56.002441 0.216 56.04945 4.307 62.015068 0.955 63.022888 2.995 64.018143 0.345 65.038544 4.823 66.046356 3.812 67.041603 3.377 69.03344 7.159 70.064995 3.108 72.983894 7.161 75.022881 0.976 77.038528 0.419 78.03376 0.403 78.046379 0.316 80.049332 0.982 81.03347 0.304 82.02845 4.521 83.03653 0.849 84.044151 0.351 87.02285 0.864 88.018089 1.1 88.030678 4.277 90.033806 0.242 91.054207 0.602 92.049393 6.325 93.033463 0.159 93.052803 0.211 93.057198 29.292 93.05986 0.322 94.060486 0.737 95.049057 0.497 96.044304 0.228 96.983887 2.96 98.059959 35.323002 98.062904 0.399 98.067879 0.285 98.999443 0.529 101.038528 0.638 102.046349 3.049 103.041557 0.179 104.049461 0.399 105.033257 0.35 107.060051 0.452 110.999649 0.346 114.033806 4.453 115.041626 3.763 117.056976 0.352 119.049103 1.062 122.994362 0.29 122.999565 46.242001 123.001762 0.247 123.004883 0.3 123.994843 0.84 124.039223 1.389 126.010246 1.829 126.033844 0.328 126.994591 0.169 127.041649 1.098 128.026001 0.699 128.049423 8.83 129.010025 2.407 129.044678 1.141 129.057236 8.28 130.064758 1.169 131.072678 1.379 132.044403 1.952 133.05217 0.2 134.999619 0.174 137.015244 1.071 138.010391 11.645 138.994522 0.735 139.005646 3.038 140.025894 1.135 142.049469 0.542 143.036636 0.569 144.044495 0.231 146.059998 1.28 149.704147 0.227 149.710754 0.351 149.716156 0.731 149.718643 0.413 149.727112 0.24 150.003372 0.606 150.010498 76.793999 150.016464 0.688 150.019531 0.202 151.018005 0.387 152.025482 0.472 154.005524 0.396 154.040009 0.241 155.072647 0.357 156.044342 1.077 156.055542 0.172 157.05217 3.187 162.010529 11.894 163.00589 0.407 163.018417 0.928 163.98996 0.204 164.018066 0.213 164.026138 28.002001 166.005524 0.381 166.041809 0.345 168.02121 0.656 170.035034 0.195 172.098984 0.438 173.517731 0.42 173.521851 0.32 173.524475 0.544 173.526489 0.288 173.529572 0.472 173.532928 0.266 178.000839 0.193 178.005508 21.542 180.021194 1.741 185.047195 0.799 192.021088 27.521 192.026382 0.205 196.015991 0.298 198.078781 0.586 199.086456 0.839 200.093628 0.289 204.021286 0.375 205.989075 0.294 205.991684 0.186 206.000504 38.285999 206.011688 0.196 206.036392 0.446 207.068634 0.965 219.03215 0.977 220.00351 0.539 220.005981 0.388 220.016159 78.196999 220.026276 0.402 220.028671 0.532 220.032364 0.156 220.04129 0.348 223.994247 0.189 223.998077 0.661 224.0009 0.393 224.011108 100.0 224.021408 0.621 224.023911 0.732 224.027512 0.229 226.073959 0.255 233.04744 0.367 234.056183 0.236 235.049423 0.26 235.063416 37.091 235.077225 0.238 251.058914 0.454 261.042816 32.214001 280.02179 0.736 282.019562 2.922 310.025299 0.649 388.06189 1.721 END IONS BEGIN IONS TITLE=CCMSLIB00010142590 PEPMASS=388.061 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=MCE-DRUG NAME=AVL-3288 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11- INCHIAUX=VMAKIACTLSBBIY-BOPFTXTBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142590 SCANS=12866 42.033741 2.219 53.038399 0.967 54.033707 1.04 55.017654 3.246 55.054043 12.28 56.04945 9.909 69.033287 0.783 70.064835 5.32 80.049225 2.258 82.02845 10.401 84.044151 0.808 92.049324 2.024 93.057137 34.213001 94.060432 1.696 98.059883 46.528 98.067879 0.655 98.999069 0.892 105.033257 0.805 107.060051 1.04 117.056976 0.809 124.039223 3.195 126.010246 4.207 128.026001 1.608 128.049149 1.586 129.009903 5.537 129.057114 4.143 130.064758 2.69 131.072678 3.173 138.010345 26.789 139.005539 6.99 140.025894 2.61 142.049469 1.246 146.059845 0.996 150.010269 16.687 151.018005 0.89 152.025482 1.086 154.005524 0.911 155.072647 0.821 157.052078 2.208 162.010361 8.633 164.026138 20.556 166.041809 0.793 172.098984 1.008 173.517731 0.965 173.529572 1.085 173.532928 0.613 178.005493 19.186001 180.021194 4.005 185.047165 1.837 192.021088 29.388 198.078781 1.348 199.086456 1.931 200.093628 0.665 204.021286 0.863 206.000671 9.576 206.036072 1.026 207.068634 2.22 219.032349 0.841 220.016251 62.566002 220.04129 0.801 224.011154 100.0 226.074173 0.586 233.04744 0.845 234.056656 0.543 235.063599 31.951 251.058914 1.045 261.042816 74.106003 280.02179 1.693 282.019562 6.721 310.025299 1.493 388.06189 3.958 END IONS BEGIN IONS TITLE=CCMSLIB00010142591 PEPMASS=388.061 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=MCE-DRUG NAME=AVL-3288 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11- INCHIAUX=VMAKIACTLSBBIY-BOPFTXTBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142591 SCANS=12867 42.033741 4.369 53.038399 1.904 54.033707 2.048 55.017654 6.39 55.054024 24.173 56.049267 6.962 69.033287 1.542 70.064835 10.472 80.049225 4.445 82.028435 20.474001 84.044151 1.59 92.049171 3.985 93.056999 67.348 94.060364 3.339 98.059723 72.681 98.999069 1.756 117.056976 1.592 124.039001 5.465 126.010262 8.282 128.025833 3.164 128.049149 3.123 129.009903 10.899 129.057114 8.155 130.064758 5.295 131.072678 6.246 138.010284 52.734001 139.005539 13.759 140.025894 5.139 142.049423 2.454 146.059845 1.96 150.010269 32.848999 151.018005 1.751 152.025421 2.138 154.005524 1.793 155.072647 1.615 157.052078 4.347 162.010361 16.993 164.026123 40.465 172.098984 1.984 173.529572 2.136 178.005463 37.768002 180.021072 7.885 185.047318 3.617 192.021027 57.849998 198.078781 2.653 199.086456 3.801 206.000458 10.062 206.036423 2.02 220.016205 30.895 224.011078 100.0 235.063736 2.112 END IONS BEGIN IONS TITLE=CCMSLIB00010142592 PEPMASS=388.061 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=MCE-DRUG NAME=AVL-3288 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11- INCHIAUX=VMAKIACTLSBBIY-BOPFTXTBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142592 SCANS=12868 55.054184 1.544 56.049423 9.909 82.028564 1.418 92.049385 1.171 93.057182 29.500999 94.060493 1.23 98.059921 46.528 98.067879 0.655 105.033257 0.805 107.060051 1.04 124.039307 3.195 126.010193 0.974 128.026184 1.537 138.010468 6.664 142.049545 0.705 152.025604 0.538 164.026459 0.944 166.041809 0.793 173.517731 0.965 173.532928 0.613 178.006317 0.7 180.021423 2.078 185.046951 1.415 192.021271 7.585 200.093628 0.665 204.021286 0.863 206.000717 9.576 206.035568 0.706 207.068634 2.22 219.032013 0.721 220.016205 62.566002 224.011093 100.0 226.074173 0.586 233.047302 0.802 234.056656 0.543 235.063538 30.43 251.060272 0.531 261.042633 13.685 282.01944 2.13 END IONS BEGIN IONS TITLE=CCMSLIB00010142593 PEPMASS=388.061 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=MCE-DRUG NAME=AVL-3288 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11- INCHIAUX=VMAKIACTLSBBIY-BOPFTXTBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142593 SCANS=12869 56.049545 13.361 92.049561 1.328 93.057335 22.211 94.060486 1.153 98.060074 30.548 124.039536 1.53 138.010727 2.872 192.021469 2.401 206.000778 9.546 207.068619 2.247 219.032623 1.135 220.016342 51.626999 220.04129 1.081 224.011307 91.008003 233.047562 1.14 235.06366 43.116001 251.058228 1.41 261.042847 100.0 280.02179 2.284 282.019592 9.069 310.025299 2.015 388.06189 5.341 END IONS BEGIN IONS TITLE=CCMSLIB00010142594 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DDD107498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1cc(F)cc2 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142594 SCANS=12870 51.473465 2.467 56.049259 5.228 70.065056 1.852 72.080475 32.702 84.080482 10.882 86.059685 1.878 98.096123 28.764 100.075333 9.858 149.703415 1.009 149.707535 0.846 149.712799 3.202 149.715439 6.291 149.718994 2.683 149.722839 0.954 149.729141 0.978 173.515411 1.862 173.519135 2.563 173.524323 3.296 173.527252 0.904 222.07132 4.785 234.071457 29.177 235.079117 11.546 236.087021 8.6 237.095047 0.893 252.118546 0.95 261.082275 23.705 262.101959 4.362 263.110352 16.157 293.108978 1.931 305.108551 83.889999 306.116455 34.280998 321.13974 44.146 349.13382 2.085 376.181702 3.077 392.176849 21.302 463.250031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142595 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DDD107498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1cc(F)cc2 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142595 SCANS=12871 51.473465 2.467 56.049259 5.228 70.065056 1.852 72.080475 32.702 84.080452 10.882 86.059685 1.878 98.096123 28.764 100.075333 9.858 173.515411 1.862 173.519135 2.563 222.07132 4.785 234.071457 29.177 235.079117 11.546 236.087021 8.6 261.082275 23.705 262.101959 4.362 263.110352 16.157 293.108978 1.931 305.108551 83.889999 306.116455 34.280998 321.13974 44.146 349.13382 2.085 376.181702 3.077 392.177094 18.643999 463.250031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142596 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DDD107498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1cc(F)cc2 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142596 SCANS=12872 56.049259 6.232 70.065056 2.208 72.080482 38.981998 84.080475 12.972 86.059685 2.239 98.096123 34.286999 100.075333 11.751 173.5186 3.055 222.07132 5.704 234.071457 34.778999 235.079117 13.763 236.087021 10.251 261.082275 28.257999 262.101959 5.2 263.110352 19.26 293.108978 2.301 305.108551 100.0 306.116455 40.865002 321.13974 52.623001 349.13382 2.485 392.177307 22.224001 END IONS BEGIN IONS TITLE=CCMSLIB00010142597 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DDD107498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1cc(F)cc2 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142597 SCANS=12873 51.473465 2.467 173.515411 1.862 392.177216 3.723 463.250122 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142598 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DDD107498 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1cc(F)cc2 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142598 SCANS=12874 72.080421 4.625 84.080368 3.834 173.51976 2.7 376.181702 3.882 392.176666 12.822 463.249908 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142599 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142599 SCANS=12875 42.033741 2.767 44.0494 0.992 44.979355 0.468 56.96468 0.707 58.06493 10.168 68.979286 1.091 70.064865 19.683001 72.080505 2.084 79.020973 1.502 84.080475 15.01 84.086571 0.722 85.088318 6.087 92.97924 0.343 102.09108 1.473 103.054131 0.434 115.054192 0.915 115.122833 1.045 128.06192 1.456 149.012726 0.739 149.015289 0.815 149.038589 0.333 149.706223 0.655 149.708527 0.459 149.715698 1.871 149.717621 0.851 149.721634 0.783 149.729507 0.459 150.046341 1.734 151.054169 3.114 152.061951 17.065001 162.022919 1.206 163.054199 3.717 164.061996 3.091 165.070023 0.682 169.010666 0.477 169.064789 4.292 170.018646 0.413 173.521774 0.598 173.524521 0.926 173.529663 0.686 174.046585 0.766 175.054306 1.068 176.062103 8.507 177.069962 1.581 179.060547 0.662 186.023148 0.597 187.054291 1.775 188.062042 2.69 189.06987 16.475 190.077698 0.409 192.987381 0.346 193.064789 1.365 195.026306 11.38 196.034103 15.135 198.046295 0.421 199.03093 12.336 199.054398 0.518 200.062057 5.586 201.069916 3.613 202.077728 16.209999 203.085587 6.783 208.034195 0.741 209.041763 0.714 210.049866 8.99 212.038971 1.24 216.12384 0.739 219.026627 1.581 219.080963 0.369 220.034332 5.479 221.029205 0.654 221.032318 0.437 221.042099 100.0 221.054565 0.585 231.003098 42.512001 232.034271 5.905 233.042023 2.655 234.049881 20.444 235.052246 0.921 235.057755 57.369999 235.085007 0.645 236.051514 0.36 236.065521 46.305 237.046875 0.569 237.07341 0.878 238.054504 11.109 245.018875 4.59 255.00325 2.057 256.010803 2.656 271.034546 17.586 273.050385 5.277 316.092438 48.814999 316.21048 1.02 END IONS BEGIN IONS TITLE=CCMSLIB00010142600 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142600 SCANS=12876 42.033741 5.667 44.0494 2.033 56.96468 1.449 58.06493 20.83 70.064865 40.320999 72.080505 4.269 79.020973 3.077 84.080475 30.749001 84.086571 1.478 85.088318 12.469 102.09108 3.018 115.122833 2.14 128.061798 2.776 149.012726 1.515 162.022827 2.47 165.070129 1.398 173.525131 1.7 173.529663 1.406 202.077988 4.212 203.085587 13.895 209.041763 1.463 210.049866 18.416 212.038971 2.541 216.12384 1.513 221.042145 64.171997 231.003174 69.347 234.050034 14.978 235.057877 30.735001 235.085007 1.32 236.065445 30.837999 238.054504 19.136999 245.018906 9.403 255.003494 2.615 256.010803 5.441 271.034576 36.026001 273.050354 10.811 316.092438 100.0 316.21048 2.089 END IONS BEGIN IONS TITLE=CCMSLIB00010142601 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142601 SCANS=12877 58.064899 29.957001 70.064827 12.634 72.080414 4.872 84.080452 34.708 85.088257 15.59 221.04248 6.498 231.003174 62.061001 235.057831 19.983 236.065506 28.190001 238.054565 12.309 245.01857 14.328 271.034637 100.0 273.050232 20.195 316.092529 47.285 END IONS BEGIN IONS TITLE=CCMSLIB00010142602 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142602 SCANS=12878 42.03371 8.421 44.049328 2.463 56.96468 2.153 58.064896 30.408001 70.064827 59.912998 72.080475 4.227 79.020927 3.621 84.080437 45.624001 85.088249 10.637 102.090981 2.902 128.061783 4.124 162.022629 2.897 165.070129 2.077 173.525009 2.526 202.077698 6.259 203.085571 20.646 209.041763 2.174 210.049942 27.364 212.039001 3.776 221.042206 95.350998 231.003281 100.0 234.050049 22.254999 235.057983 45.667999 235.085007 1.962 236.065613 12.946 238.05481 18.958 245.019196 7.058 255.003494 3.885 256.010529 5.549 271.034637 3.583 END IONS BEGIN IONS TITLE=CCMSLIB00010142603 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142603 SCANS=12879 58.064926 8.928 79.020996 3.077 84.080444 8.322 85.08857 1.724 102.091095 3.018 115.122681 1.926 173.525253 1.494 173.529663 1.406 216.12384 1.513 231.003204 13.131 235.058212 2.031 236.065414 3.163 245.019928 2.387 271.034576 34.598999 273.050354 10.811 316.092438 100.0 316.21048 2.089 END IONS BEGIN IONS TITLE=CCMSLIB00010142604 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142604 SCANS=12880 42.033802 3.679 44.049461 2.931 58.064983 30.037001 70.064919 39.584 72.080566 6.155 79.020988 3.736 84.080521 44.34 84.086571 2.132 85.088348 17.98 102.091125 3.86 115.122978 3.086 128.061829 3.343 149.012726 2.184 162.022995 3.562 202.078537 3.232 203.085648 7.251 210.049683 11.893 212.03894 3.137 221.042007 46.912998 231.003067 100.0 234.049988 8.533 235.057739 41.897999 236.065369 44.467999 238.054291 27.596001 245.018692 13.559 256.010986 7.846 271.034424 30.826 273.050934 2.595 END IONS BEGIN IONS TITLE=CCMSLIB00010142605 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142605 SCANS=12881 42.033737 8.421 44.049328 2.463 56.96468 2.153 58.064919 30.408001 70.064857 59.912998 72.080475 4.227 79.020927 3.621 84.080475 45.624001 85.088264 10.637 102.090981 2.902 128.061813 4.124 162.022629 2.897 165.070129 2.077 173.525772 2.49 202.077774 6.259 203.085571 20.646 209.041763 2.174 210.050003 27.364 212.039001 3.776 221.042221 95.350998 231.003296 100.0 234.050003 22.254999 235.057999 45.667999 235.085007 1.962 236.065567 12.946 238.05481 18.958 245.018982 7.058 255.003616 3.885 256.010529 5.549 271.034637 3.583 END IONS BEGIN IONS TITLE=CCMSLIB00010142606 PEPMASS=316.092 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=MCE-DRUG NAME=chlorprothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- INCHIAUX=WSPOMRSOLSGNFJ-AUWJEWJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142606 SCANS=12882 58.064995 8.928 79.020996 3.077 84.080559 8.322 85.08857 1.724 102.091095 3.018 115.122681 1.926 173.529663 1.406 216.12384 1.513 231.003281 13.131 235.058212 2.031 236.065414 3.163 245.019928 2.387 271.03476 34.598999 273.050446 10.811 316.09256 100.0 316.21048 2.089 END IONS BEGIN IONS TITLE=CCMSLIB00010142607 PEPMASS=183.094 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=MCE-DRUG NAME=EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC(N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) INCHIAUX=VLCYCQAOQCDTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142607 SCANS=12883 41.026089 0.387 41.038612 0.252 41.515564 0.089 41.51757 0.139 42.033882 2.437 43.041714 1.435 43.054245 0.099 44.049545 0.037 46.994926 0.09 47.029205 0.516 48.024437 0.562 50.015141 0.041 51.004128 5.16 51.022953 0.685 52.018208 0.068 52.030811 0.019 53.013474 0.022 53.038597 10.781 53.041294 0.076 54.033855 3.016 54.937546 0.043 55.054214 0.512 56.049549 0.035 57.013515 0.087 58.02132 0.031 59.029148 0.86 60.024391 0.278 62.018322 0.091 62.989822 0.117 65.019699 0.037 66.014961 0.587 67.041626 0.954 68.049446 4.818 68.051598 0.041 69.057259 7.167 69.059464 0.067 70.065071 6.312 70.067352 0.05 70.069527 0.055 70.071907 0.068 71.029114 0.219 71.04908 0.054 72.024345 0.284 73.044746 9.601 73.047165 0.069 73.04969 0.111 73.052017 0.13 73.054253 0.087 74.039986 0.113 77.019684 0.301 78.014954 1.831 78.020264 0.042 78.033791 0.056 79.021004 0.142 80.030571 0.281 80.049416 15.121 80.051559 0.258 80.054718 0.145 80.057686 0.155 80.060173 0.102 82.065033 0.056 83.029106 0.271 85.032204 0.381 91.035324 0.127 92.030663 0.085 96.044365 0.14 98.040009 1.082 98.060013 0.121 100.055664 7.908 100.058754 0.105 100.062225 0.111 100.070602 0.071 102.071068 0.063 103.035301 0.062 106.975555 0.054 113.988815 0.043 114.487724 0.19 115.477196 0.046 115.981232 0.171 118.046318 0.464 119.98143 0.025 120.026833 0.019 120.036728 0.02 120.039268 0.045 120.048065 0.046 120.051025 0.144 120.053871 0.023 120.056641 0.556 120.061882 100.0 120.064224 1.729 120.06694 0.814 120.070122 1.065 120.074181 0.116 120.077469 0.793 120.082039 0.592 120.085938 0.033 120.088127 0.287 120.093864 0.147 120.098824 0.042 120.105232 0.053 121.045685 0.128 122.07756 0.234 122.994286 0.044 123.492928 0.417 138.072571 0.082 143.99025 0.065 144.489487 0.078 145.983032 0.046 147.073013 0.07 148.955521 0.044 149.715179 0.056 149.717941 0.05 149.954544 0.057 153.494843 0.045 165.048111 0.052 165.083588 2.59 166.024933 0.103 166.034592 0.343 166.041183 0.253 166.056686 0.028 166.059174 0.149 166.067566 52.618999 166.075821 0.121 166.07814 0.071 166.093948 0.331 166.100632 0.411 166.110046 0.154 166.119217 0.069 166.128433 0.05 173.524399 0.031 183.094345 4.479 END IONS BEGIN IONS TITLE=CCMSLIB00010142608 PEPMASS=183.094 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=MCE-DRUG NAME=EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC(N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) INCHIAUX=VLCYCQAOQCDTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142608 SCANS=12884 41.038555 0.318 41.515564 0.112 41.517738 0.175 42.033806 1.239 43.041649 0.121 43.054195 0.125 46.994926 0.113 47.029171 0.088 48.024349 0.325 51.004135 0.466 51.022873 0.065 53.038517 3.769 53.041409 0.096 54.033783 0.241 54.937546 0.055 55.054146 0.645 59.029057 0.521 60.024288 0.195 62.018322 0.115 62.989822 0.148 66.01487 0.223 67.041542 0.168 68.049339 0.4 69.057175 3.178 70.06498 4.802 70.069527 0.07 70.071907 0.085 71.049049 0.068 72.024155 0.072 73.044655 9.769 73.04969 0.14 73.052017 0.163 73.054253 0.11 74.039932 0.142 77.019592 0.249 78.014862 1.003 78.020264 0.052 79.021004 0.179 80.03054 0.354 80.049339 12.153 80.054901 0.182 80.057686 0.195 80.060173 0.128 82.065033 0.071 83.029037 0.185 85.032143 0.099 91.035194 0.091 92.030693 0.075 96.044487 0.064 98.039932 0.521 98.05999 0.152 100.055611 9.963 100.062515 0.14 100.070602 0.089 102.071068 0.079 103.035202 0.079 106.975555 0.069 113.988815 0.054 114.487724 0.24 115.477196 0.058 115.981232 0.215 118.046333 0.579 120.051025 0.181 120.061844 100.0 120.070312 1.342 120.077469 0.998 120.081978 0.746 120.088112 0.361 120.093864 0.185 120.098824 0.053 120.105232 0.067 121.045685 0.161 122.077522 0.295 122.994286 0.056 123.492928 0.526 138.072571 0.103 143.99025 0.082 144.489487 0.098 145.983032 0.058 147.073151 0.088 148.955521 0.056 149.954544 0.071 153.494843 0.056 165.083664 3.263 166.024933 0.13 166.034592 0.432 166.041183 0.319 166.067596 66.290001 166.093948 0.417 166.100632 0.518 166.110046 0.195 166.119217 0.087 166.128433 0.063 183.094345 5.642 END IONS BEGIN IONS TITLE=CCMSLIB00010142609 PEPMASS=183.094 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=MCE-DRUG NAME=EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC(N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) INCHIAUX=VLCYCQAOQCDTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142609 SCANS=12885 41.038555 0.459 42.033806 1.789 43.041649 0.174 43.054195 0.18 46.994926 0.163 47.029171 0.127 48.024349 0.47 51.00407 0.673 51.022873 0.095 53.038517 5.444 53.041409 0.138 53.042831 0.091 54.033783 0.349 54.937546 0.079 55.054153 0.932 59.029057 0.753 60.024288 0.282 62.018368 0.166 62.989822 0.214 66.01487 0.323 67.041542 0.242 68.049339 0.578 69.057175 4.591 70.06498 6.937 70.069527 0.101 70.071907 0.123 71.049049 0.099 72.024155 0.105 73.044655 14.112 73.04969 0.202 73.052017 0.236 73.054253 0.159 74.039932 0.205 77.019592 0.36 78.014839 1.449 78.020264 0.076 80.030548 0.511 80.049339 17.556 80.054901 0.263 80.057686 0.282 80.060173 0.185 82.065033 0.103 83.029037 0.268 85.032143 0.143 91.035194 0.132 92.030693 0.108 96.044487 0.092 98.039932 0.753 98.05999 0.22 100.055611 14.392 100.062515 0.202 100.070602 0.129 102.071175 0.114 103.035202 0.113 115.477196 0.084 115.981087 0.118 118.046333 0.837 120.061867 100.0 120.070343 1.375 120.077423 0.958 120.082123 0.778 120.088112 0.329 120.093857 0.191 121.045746 0.102 122.077568 0.078 166.068604 0.082 END IONS BEGIN IONS TITLE=CCMSLIB00010142610 PEPMASS=183.094 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=MCE-DRUG NAME=EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC(N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) INCHIAUX=VLCYCQAOQCDTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142610 SCANS=12886 41.517635 0.059 51.004639 0.061 55.054058 0.053 62.018269 0.096 70.064896 0.114 73.044662 0.289 78.015335 0.055 79.020935 0.179 80.030533 0.115 80.049316 0.214 100.055557 0.47 102.070953 0.079 106.975555 0.069 114.487762 0.176 115.981224 0.215 120.051041 0.181 120.061813 100.0 120.070305 1.342 120.077492 0.998 120.081757 0.746 120.08815 0.361 120.09391 0.185 120.105232 0.067 121.045654 0.161 122.077461 0.295 123.49292 0.394 138.072647 0.103 147.073151 0.088 148.955521 0.056 149.954208 0.056 165.083649 0.94 166.025314 0.058 166.034561 0.184 166.041275 0.113 166.067688 24.917999 166.094101 0.152 166.100464 0.174 166.110199 0.067 183.09436 0.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142611 PEPMASS=183.094 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=MCE-DRUG NAME=EFLORNITHINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC(N)(C(=O)O)C(F)F INCHI=InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) INCHIAUX=VLCYCQAOQCDTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142611 SCANS=12887 41.515564 0.169 41.517773 0.265 79.021072 0.255 100.055565 0.079 113.988815 0.081 114.487694 0.362 115.981461 0.084 120.050995 0.15 120.061859 79.279999 120.070297 1.203 120.077484 0.73 120.082191 0.65 120.088013 0.246 120.093781 0.155 120.098824 0.08 121.045692 0.093 122.077576 0.431 122.994286 0.084 123.492928 0.793 138.072464 0.108 143.99025 0.123 144.489487 0.148 145.983032 0.087 149.954819 0.108 153.494843 0.085 165.083664 4.922 166.024765 0.196 166.034607 0.652 166.041153 0.48 166.067566 100.0 166.093887 0.629 166.100693 0.782 166.110001 0.294 166.119217 0.131 166.128433 0.095 183.094345 8.512 END IONS BEGIN IONS TITLE=CCMSLIB00010142612 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=MCE-DRUG NAME=rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142612 SCANS=12888 41.03849 2.97 43.017895 0.955 44.013111 5.958 50.015152 0.536 51.022949 14.463 53.038589 1.707 56.049435 1.274 63.02293 0.557 65.038551 0.651 69.069771 5.71 77.038528 7.725 78.04631 0.891 79.021179 1.923 79.054138 3.551 84.044312 9.687 91.054184 4.907 92.062126 0.512 94.041298 1.245 95.049095 28.237 102.046356 6.864 103.054146 65.419998 103.056793 0.75 103.061333 1.156 104.062088 0.713 105.033455 0.67 105.044685 4.599 105.069756 6.071 106.065018 3.224 107.049095 1.913 109.028358 1.235 113.038452 0.506 115.054192 2.559 117.069984 1.053 119.049095 1.441 120.056969 2.302 121.028328 0.644 121.064659 6.325 122.036217 1.597 124.051712 2.676 130.041306 3.523 130.065018 1.283 131.046219 0.524 131.049072 73.306 131.052094 0.508 132.056885 1.644 133.064682 3.842 134.059967 5.102 135.044022 1.919 135.080246 1.598 136.051743 3.55 137.059677 7.912 141.033432 0.846 145.064758 1.385 147.044006 7.011 148.051758 8.035 149.059692 5.558 149.711395 0.789 149.713593 1.285 149.7164 1.828 149.719757 0.783 150.067566 5.064 158.060242 0.72 159.044098 6.478 160.051926 5.762 161.05983 0.475 163.075378 40.032001 165.091309 1.56 166.086411 8.435 173.523376 1.16 173.526062 1.332 176.046951 18.187 190.086197 1.464 191.060089 0.734 191.070312 94.192001 208.097 100.0 276.159882 82.773003 END IONS BEGIN IONS TITLE=CCMSLIB00010142613 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=MCE-DRUG NAME=rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142613 SCANS=12889 41.03849 3.352 44.013027 2.635 56.049366 1.438 69.069771 6.444 79.021179 2.17 79.053993 2.871 84.044296 10.933 91.054214 1.536 95.04882 1.959 103.053993 73.835999 103.061333 1.305 105.069672 6.852 106.064896 3.638 107.048988 1.632 117.070091 1.189 121.064606 7.138 124.051643 3.021 130.064804 1.449 131.049042 82.737 133.06459 4.336 134.059875 5.758 135.043991 2.086 135.079987 1.301 136.051666 4.007 137.059662 8.93 147.043823 1.336 148.051575 4.041 149.059662 6.273 150.067596 5.715 159.044159 7.311 160.051987 4.227 163.075485 36.657001 165.091599 1.761 166.086487 9.52 173.523773 1.251 173.526703 1.503 176.046951 13.006 191.070404 89.456001 208.097107 100.0 276.159882 93.421997 END IONS BEGIN IONS TITLE=CCMSLIB00010142614 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=MCE-DRUG NAME=rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142614 SCANS=12890 41.03849 4.051 44.013027 3.185 56.049366 1.738 69.069656 7.196 79.02108 1.431 79.053993 3.471 84.044151 13.215 91.054214 1.856 95.04882 2.368 103.053986 89.241997 103.061333 1.577 105.069672 8.281 106.064896 4.397 107.048988 1.972 117.070091 1.437 121.064606 8.628 124.051643 3.651 130.064804 1.751 131.048981 100.0 133.064545 5.241 134.059875 6.959 135.043991 2.521 135.079987 1.572 136.051666 4.843 137.059616 10.793 147.043823 1.614 148.051575 4.884 149.059601 7.582 150.067505 6.908 159.044037 3.928 160.051987 5.108 163.075424 16.326 166.086273 5.499 176.046936 15.72 191.070419 8.755 END IONS BEGIN IONS TITLE=CCMSLIB00010142615 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=MCE-DRUG NAME=rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142615 SCANS=12891 69.069824 6.444 79.021202 2.058 84.044441 7.485 103.054321 2.186 131.04921 24.275 133.064758 1.238 137.059845 1.807 149.05986 2.176 150.068039 1.181 159.04422 7.311 163.0755 36.657001 165.091599 1.761 166.086624 9.52 173.523773 1.251 176.046997 3.604 191.070404 89.456001 208.097107 100.0 276.159729 29.375999 END IONS BEGIN IONS TITLE=CCMSLIB00010142616 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=MCE-DRUG NAME=rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142616 SCANS=12892 69.069908 2.639 79.02121 2.323 84.04467 1.265 131.049271 2.854 159.044113 2.437 163.075562 9.534 166.086349 2.157 173.526703 1.609 191.070419 42.063 208.097107 97.216003 276.159912 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142617 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142617 SCANS=12893 51.022949 2.659 53.038593 0.609 54.142159 1.05 65.03862 1.839 67.054237 16.811001 69.033478 15.07 77.038605 4.257 91.054245 26.982 93.069908 73.578003 94.052483 1.372 95.049156 8.803 95.06044 16.936001 96.044449 0.685 103.054192 0.61 105.044876 2.317 106.065125 1.391 107.060432 1.689 108.080818 4.721 118.06517 2.389 121.039749 9.517 122.060219 3.389 123.055405 1.284 132.044281 0.659 132.081268 1.451 133.076416 1.201 134.060165 7.493 135.092163 2.286 145.076263 3.656 145.089096 1.9 146.060211 11.019 147.067932 0.777 149.071167 5.171 149.70842 0.869 149.71106 1.101 149.713394 4.4 149.715897 5.572 149.719086 2.239 149.721603 1.646 149.725067 0.655 159.091721 3.958 159.105331 2.188 160.039429 4.509 160.112427 6.346 161.107437 2.095 162.128265 3.772 163.086807 100.0 164.143219 1.498 170.097061 3.174 172.112457 9.807 173.516525 1.569 173.519577 2.28 173.522522 2.466 173.524246 2.658 173.527435 0.676 175.087036 11.773 177.066315 9.517 187.086807 5.645 187.123352 34.290001 188.10733 4.026 189.102402 1.833 190.123322 2.228 198.091782 19.669001 199.087677 1.834 200.094833 4.225 201.102631 4.624 202.086609 1.764 205.134872 2.301 211.12439 1.463 213.102768 12.514 214.11087 2.014 215.118362 11.85 216.102615 23.084 225.140762 1.408 227.1185 27.268999 227.154816 1.21 229.134094 7.906 233.129227 8.699 237.139679 1.535 241.134415 1.861 255.118759 1.335 255.149521 64.623001 307.181122 1.606 363.181671 2.49 401.233582 17.83 413.1987 1.9 419.244904 5.609 431.208069 8.71 448.234955 2.114 469.26001 37.990002 487.270172 35.868999 504.296234 31.011999 END IONS BEGIN IONS TITLE=CCMSLIB00010142618 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142618 SCANS=12894 54.142159 1.05 65.038696 1.725 67.054253 16.811001 69.033485 15.07 77.038628 4.257 91.054268 26.982 93.069923 73.578003 95.049217 8.803 95.060455 16.936001 105.04493 2.317 106.065155 1.391 107.060432 1.689 108.080833 4.721 118.065308 2.389 121.039764 9.517 122.060295 3.389 123.055405 1.284 132.081268 1.451 133.076416 1.201 134.060196 7.493 135.092163 2.286 145.076294 3.656 145.089096 1.9 146.060287 11.019 149.071167 5.171 149.715958 1.3 159.091721 3.958 159.105331 2.188 160.039444 4.509 160.112427 6.346 161.107437 2.095 162.128265 3.772 163.086868 100.0 164.143219 1.498 170.097061 3.174 172.112457 9.807 173.516525 1.569 173.519577 2.28 175.087143 11.773 177.06636 9.517 187.086884 5.645 187.123383 34.290001 188.10733 4.026 189.102402 1.833 190.123322 2.228 198.091782 19.669001 199.087677 1.834 200.094894 4.225 201.102676 4.624 202.086716 1.764 205.134872 2.301 211.12439 1.463 213.102829 12.514 214.11087 2.014 215.118408 11.85 216.102615 23.084 225.140762 1.408 227.118546 27.268999 227.154816 1.21 229.134155 7.906 233.129227 8.699 237.139679 1.535 241.134415 1.861 255.118759 1.335 255.149719 64.623001 307.181122 1.606 363.181671 2.49 401.234467 7.018 413.19931 1.9 419.244904 5.609 431.208038 8.71 448.234955 2.114 469.260315 37.990002 487.270264 35.868999 504.296234 31.011999 END IONS BEGIN IONS TITLE=CCMSLIB00010142619 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142619 SCANS=12895 65.038696 1.725 67.054253 16.811001 69.033516 15.07 77.038628 4.257 91.054268 26.982 93.069923 73.578003 95.049217 8.803 95.060455 16.936001 105.04493 2.317 106.065155 1.391 107.060432 1.689 108.080833 4.721 118.065308 2.389 121.039764 9.517 122.060295 3.389 123.055405 1.284 132.081268 1.451 133.076416 1.201 134.060196 7.493 135.092163 2.286 145.076294 3.656 145.089096 1.9 146.060287 11.019 149.071167 5.171 159.091721 3.958 159.105331 2.188 160.039444 4.509 160.112427 6.346 161.107437 2.095 162.128265 3.772 163.086868 100.0 164.143219 1.498 170.097061 3.174 172.112457 9.807 175.087143 11.773 177.06636 9.517 187.086884 5.645 187.123398 34.290001 188.10733 4.026 189.102402 1.833 190.123322 2.228 198.091843 19.669001 199.087677 1.834 200.094894 4.225 201.102676 4.624 202.086716 1.764 205.134872 2.301 211.12439 1.463 213.102829 12.514 214.11087 2.014 215.118484 11.85 216.102615 23.084 225.140762 1.408 227.118546 27.268999 227.154816 1.21 229.134155 7.906 233.129227 8.699 237.139679 1.535 241.134415 1.861 255.14978 64.623001 363.181671 2.49 413.19931 1.9 419.245789 1.463 END IONS BEGIN IONS TITLE=CCMSLIB00010142620 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142620 SCANS=12896 69.033241 5.295 163.086517 7.557 173.519577 6.001 187.12326 9.232 198.091583 15.87 215.11821 13.311 255.118759 3.514 255.149628 77.971001 307.181122 4.228 401.234467 18.472 419.24469 14.764 431.208038 22.926001 448.235718 5.512 469.260559 100.0 487.270752 75.925003 504.297852 7.16 END IONS BEGIN IONS TITLE=CCMSLIB00010142621 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142621 SCANS=12897 54.142159 2.927 149.715958 3.626 173.516525 4.375 255.149414 5.154 431.208069 4.416 448.234192 5.894 469.25946 29.844999 487.269897 100.0 504.296082 86.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010142622 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142622 SCANS=12898 65.038696 1.725 67.054253 16.811001 69.033516 15.07 77.038628 4.257 91.054268 26.982 93.069931 73.578003 95.049217 8.803 95.060455 16.936001 105.04493 2.317 106.065155 1.391 107.060432 1.689 108.080833 4.721 118.065308 2.389 121.039764 9.517 122.060295 3.389 123.055405 1.284 132.081268 1.451 133.076416 1.201 134.060196 7.493 135.092163 2.286 145.076294 3.656 145.089096 1.9 146.060287 11.019 149.071167 5.171 159.091721 3.958 159.105331 2.188 160.039444 4.509 160.112427 6.346 161.107437 2.095 162.128265 3.772 163.086868 100.0 164.143219 1.498 170.097061 3.174 172.112457 9.807 175.087143 11.773 177.06636 9.517 187.086884 5.645 187.123398 34.290001 188.10733 4.026 189.102402 1.833 190.123322 2.228 198.091843 19.669001 199.087677 1.834 200.094894 4.225 201.102676 4.624 202.086716 1.764 205.134872 2.301 211.12439 1.463 213.102829 12.514 214.11087 2.014 215.118484 11.85 216.102615 23.084 225.140762 1.408 227.118546 27.268999 227.154816 1.21 229.134155 7.906 233.129227 8.699 237.139679 1.535 241.134415 1.861 255.14978 64.623001 363.181671 2.49 413.19931 1.9 419.245789 1.463 END IONS BEGIN IONS TITLE=CCMSLIB00010142623 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142623 SCANS=12899 69.033241 5.295 163.086517 7.557 173.518982 4.859 187.12326 9.232 198.091583 15.87 215.11821 13.311 255.118759 3.514 255.149628 77.971001 307.181122 4.228 401.234467 18.472 419.24469 14.764 431.208038 22.926001 448.235718 5.512 469.260559 100.0 487.270752 75.925003 504.297852 7.16 END IONS BEGIN IONS TITLE=CCMSLIB00010142624 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Xl-888 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 INCHIAUX=LHGWWAFKVCIILM-HLRQEUIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142624 SCANS=12900 54.142159 2.927 173.517471 4.375 255.149414 5.154 431.208069 4.416 448.234192 5.894 469.25946 29.844999 487.269897 100.0 504.296082 86.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010142625 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142625 SCANS=12901 41.038685 0.044 42.010067 0.066 42.033825 0.09 43.02906 2.454 44.036888 0.237 45.044605 0.089 49.270634 0.035 50.014988 0.07 51.022926 0.816 52.018169 2.262 53.002186 0.028 53.02594 4.275 53.028912 0.094 53.038486 0.428 53.525265 0.169 53.528557 0.223 54.033756 1.709 55.041546 0.331 55.934254 0.143 56.036808 0.161 65.03849 0.753 66.046326 0.672 67.02903 0.096 67.041641 0.035 67.054169 0.044 68.036758 0.684 69.04454 0.225 75.022873 0.895 76.01812 0.236 76.030731 0.03 77.013374 0.73 77.038422 3.431 77.043228 0.074 78.021248 0.036 78.033813 0.055 79.028908 0.836 80.03672 31.653 80.039017 0.101 80.041832 0.623 80.045181 0.376 80.047859 0.447 81.044571 2.283 82.052368 7.191 82.057686 0.138 82.060822 0.077 89.038429 0.037 90.033875 0.086 92.036606 0.092 92.049362 1.552 92.056175 0.076 93.044189 0.244 93.057137 14.721 93.063339 0.221 93.070953 0.157 94.039955 0.187 94.064957 0.686 95.048721 8.989 95.056602 0.052 95.062691 0.084 96.055435 0.571 102.033791 0.899 103.041626 0.227 104.024292 0.59 104.049484 0.041 105.032036 0.065 105.044548 1.24 106.039749 0.174 107.060219 0.949 108.055473 2.755 108.064384 0.074 109.039474 0.184 109.063316 7.112 109.070602 0.112 110.071175 0.523 113.038452 0.037 115.054176 0.432 116.049431 0.098 117.044655 0.06 118.052528 0.059 119.060318 0.142 119.072815 0.107 120.041893 0.037 120.044365 0.918 121.050804 7.709 121.052917 0.034 121.058945 0.101 122.058617 13.026 122.061447 0.038 122.067062 0.206 122.079147 0.118 123.066467 0.546 124.050415 0.256 127.041603 0.111 128.0495 0.041 129.044708 0.114 129.057251 0.094 130.039948 1.312 130.052551 0.104 132.068176 0.079 136.061813 0.103 142.064972 0.062 143.060379 0.193 145.039505 0.049 147.055283 0.063 149.707977 0.061 149.713394 0.078 149.715607 0.121 149.718414 0.067 149.723816 0.07 153.044693 5.012 154.041092 0.152 154.05249 0.189 155.060287 0.151 157.063477 0.068 168.055695 0.067 168.068359 0.083 169.076187 0.327 170.07135 1.149 173.521179 0.094 173.523483 0.058 173.525009 0.07 173.528717 0.057 180.050888 0.035 180.05571 2.783 181.063553 0.511 184.08728 0.147 186.10228 0.072 187.098175 0.152 195.066635 0.067 196.0746 0.056 196.08786 0.097 197.061737 0.07 197.071594 0.098 197.082214 14.513 197.090729 0.066 197.092865 0.104 197.095856 0.04 198.066284 1.408 198.079102 0.034 198.090088 5.068 198.100769 0.035 199.08522 0.073 212.09343 0.117 213.10144 0.203 213.964691 0.061 214.046219 0.225 214.060608 0.718 214.070419 0.617 214.108994 100.0 214.14769 0.493 214.157501 0.714 214.171219 0.252 214.185104 0.158 END IONS BEGIN IONS TITLE=CCMSLIB00010142626 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142626 SCANS=12902 42.033772 0.089 43.02903 2.454 44.036819 0.237 45.044605 0.089 50.014988 0.07 51.022827 0.816 52.018097 1.414 53.025887 4.275 53.028912 0.094 53.038475 0.428 53.525265 0.169 53.528557 0.223 54.03371 1.709 55.041523 0.331 55.934254 0.143 56.036808 0.161 65.038414 0.753 66.046211 0.374 68.03669 0.684 69.04454 0.225 77.038406 3.431 77.043228 0.074 79.028839 0.836 80.03669 31.653 80.041832 0.623 80.045181 0.376 80.047859 0.447 81.04454 2.283 82.052361 7.191 82.057686 0.138 82.060822 0.077 92.036606 0.092 92.049286 1.552 92.056175 0.076 93.044128 0.244 93.057114 14.721 93.063339 0.221 93.070953 0.157 94.03994 0.074 94.064941 0.686 95.048691 8.989 95.056602 0.052 95.062691 0.084 96.055412 0.571 105.032036 0.065 105.04454 1.24 106.039749 0.174 107.060204 0.949 108.055458 2.755 108.064384 0.074 109.039459 0.184 109.063309 7.112 109.070602 0.112 110.071175 0.523 115.054115 0.432 119.060303 0.142 119.072815 0.107 120.044724 0.068 121.050766 7.709 121.058945 0.101 122.058594 13.026 122.067062 0.206 122.079147 0.118 123.066452 0.546 124.050415 0.256 130.040482 0.059 132.068176 0.079 136.061813 0.103 142.064789 0.062 143.060333 0.163 153.044785 0.329 154.041275 0.152 168.068359 0.083 169.076187 0.327 170.071411 0.85 173.52066 0.094 173.525803 0.07 173.528717 0.057 180.055664 0.259 181.063828 0.163 184.08728 0.147 186.10228 0.072 187.098175 0.152 196.08786 0.097 197.061737 0.07 197.082458 2.232 198.066879 0.097 198.09024 1.999 212.09343 0.117 213.10144 0.203 213.964691 0.061 214.046219 0.225 214.060608 0.718 214.070419 0.617 214.108994 100.0 214.14769 0.493 214.157501 0.714 214.171219 0.252 214.185104 0.158 END IONS BEGIN IONS TITLE=CCMSLIB00010142627 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142627 SCANS=12903 42.033772 0.283 43.029022 7.754 44.036819 0.75 50.014988 0.221 51.022827 2.578 52.018097 4.466 53.025887 13.505 53.028912 0.298 53.038471 1.351 54.03371 5.399 55.041523 1.045 55.934219 0.452 56.036808 0.509 65.038414 2.378 66.046211 1.183 68.03669 2.16 69.04454 0.712 77.038383 10.84 77.043228 0.234 79.028839 2.64 80.03669 100.0 80.041832 1.968 80.045181 1.187 80.047859 1.414 81.04454 7.211 82.052361 22.719 82.057686 0.435 82.060822 0.242 92.036606 0.289 92.049278 4.904 92.056175 0.239 93.044128 0.771 93.057114 46.507999 93.063339 0.697 93.070953 0.496 94.03994 0.233 94.064949 2.168 95.048523 28.396999 95.062691 0.266 96.055412 1.802 105.032036 0.206 105.044563 3.917 106.039749 0.549 107.060226 2.997 108.055443 8.704 108.064384 0.235 109.063286 22.468 109.070602 0.355 110.071175 1.653 115.054115 1.364 119.060303 0.447 119.072815 0.339 120.044724 0.214 121.050766 24.353001 121.058945 0.319 122.058601 34.133999 122.067032 0.581 122.079208 0.291 123.066444 1.726 124.050415 0.809 130.040482 0.187 132.068176 0.248 142.064789 0.194 143.060333 0.516 153.044785 1.039 168.068359 0.263 170.071396 2.016 180.055756 0.817 181.063828 0.516 184.08728 0.464 197.061646 0.22 197.082474 4.346 198.066879 0.306 198.090302 0.832 212.09343 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010142628 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142628 SCANS=12904 53.038509 0.185 53.52528 0.169 53.528564 0.223 77.038567 0.412 80.037109 0.138 81.044678 0.116 93.05719 0.572 94.065033 0.055 95.048943 2.241 95.056602 0.052 105.044525 0.521 107.060188 0.304 108.055527 0.662 109.039513 0.122 109.063835 0.279 110.071404 0.094 121.050819 0.138 122.05864 4.908 123.066414 0.217 136.062012 0.084 169.075821 0.118 170.071671 0.322 173.528717 0.057 187.098236 0.071 197.061844 0.064 197.082504 1.059 198.090256 1.056 213.100845 0.126 213.964691 0.061 214.046173 0.225 214.060669 0.718 214.070419 0.617 214.109009 100.0 214.14769 0.493 214.157516 0.714 214.171265 0.252 214.185349 0.158 END IONS BEGIN IONS TITLE=CCMSLIB00010142629 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142629 SCANS=12905 43.029186 0.098 45.044605 0.121 53.038464 0.411 53.525246 0.187 53.528545 0.203 77.038399 2.692 80.036812 0.405 81.044556 0.451 92.049393 0.127 93.057114 2.104 94.064911 0.308 95.04892 5.435 105.044525 1.511 107.060234 0.811 108.055458 2.156 109.039421 0.25 109.063385 0.846 110.071075 0.257 121.050835 0.614 122.058578 17.691 122.067093 0.279 122.079094 0.16 123.066483 0.669 136.061661 0.14 154.041275 0.207 169.076309 0.444 170.071381 1.154 173.52066 0.128 173.525803 0.096 180.05542 0.119 186.10228 0.097 187.098145 0.207 196.08786 0.132 197.082443 3.031 198.090179 2.714 213.101822 0.276 214.04628 0.263 214.060516 0.691 214.070435 0.611 214.108994 100.0 214.147705 0.475 214.157471 0.715 214.171173 0.251 214.184723 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010142630 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142630 SCANS=12906 43.029037 4.417 55.934303 3.871 77.038597 3.032 80.036674 52.452999 81.044464 6.32 82.052345 6.335 93.057068 38.005001 95.048706 31.669001 105.044464 5.686 107.059937 4.75 108.055397 5.495 109.06324 18.601999 121.050629 18.236 122.058548 100.0 123.066452 4.144 170.071045 4.535 197.082306 7.899 198.090897 4.082 214.109558 5.186 END IONS BEGIN IONS TITLE=CCMSLIB00010142631 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142631 SCANS=12907 42.033772 0.283 43.029022 7.754 44.036819 0.75 50.014988 0.221 51.022827 2.578 52.018093 4.466 53.025887 13.505 53.028912 0.298 53.030327 0.253 53.038471 1.351 54.033714 5.399 55.041523 1.045 56.036808 0.509 65.038414 2.378 66.046211 1.183 68.03669 2.16 69.04454 0.712 77.038383 10.84 77.043228 0.234 79.028839 2.64 80.03669 100.0 80.041832 1.968 80.045181 1.187 80.047859 1.414 81.044548 7.211 82.052361 22.719 82.057686 0.435 82.060822 0.242 92.036606 0.289 92.049294 4.904 92.056175 0.239 93.044128 0.771 93.057114 46.507999 93.063339 0.697 93.070953 0.496 94.03994 0.233 94.064949 2.168 95.048508 28.396999 95.062691 0.266 96.055412 1.802 105.032036 0.206 105.044571 3.917 106.039749 0.549 107.060226 2.997 108.055443 8.704 108.064384 0.235 109.063286 22.468 109.070602 0.355 110.071175 1.653 115.054115 1.364 119.060303 0.447 120.044724 0.214 121.050766 24.353001 121.058945 0.319 122.058609 34.133999 122.067032 0.581 122.079208 0.291 123.066444 1.726 124.050415 0.809 130.040482 0.187 132.068176 0.248 142.064789 0.194 143.060333 0.516 153.044785 1.039 168.068359 0.263 170.071396 2.016 180.055756 0.817 181.063828 0.516 184.08728 0.464 197.061646 0.22 197.082474 4.346 198.066879 0.306 198.090302 0.832 212.09343 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010142632 PEPMASS=214.109 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=MCE-DRUG NAME=phenazopyridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(/N=N/c2ccccc2)c(N)n1 INCHI=InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ INCHIAUX=QPFYXYFORQJZEC-FOCLMDBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142632 SCANS=12908 43.029186 0.098 45.044605 0.121 53.038464 0.411 53.525246 0.187 53.528545 0.203 77.038399 2.692 80.036812 0.405 81.044556 0.451 92.049393 0.127 93.057114 2.104 94.064911 0.308 95.048935 5.435 105.044548 1.511 107.060234 0.811 108.05545 2.156 109.039421 0.25 109.063385 0.846 110.071075 0.257 121.050835 0.614 122.058586 17.691 122.067093 0.279 122.079094 0.16 123.066483 0.669 136.061661 0.14 169.076309 0.444 170.071381 1.154 173.52066 0.128 180.05542 0.119 186.10228 0.097 187.098145 0.207 197.082443 3.031 198.090179 2.714 213.101822 0.276 214.04628 0.263 214.060516 0.691 214.070435 0.611 214.108994 100.0 214.147705 0.475 214.157471 0.715 214.171173 0.251 214.184723 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010142633 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142633 SCANS=12909 41.038658 0.496 42.033867 0.211 50.015125 0.233 51.022949 6.303 52.018196 0.181 53.038582 2.245 54.033829 1.024 55.017879 0.13 60.035271 0.229 60.038776 0.223 61.007275 0.113 62.015083 1.637 63.0229 13.828 64.018143 1.454 64.030724 0.153 65.025955 0.259 65.038544 27.236 65.040581 0.254 66.033798 0.161 66.046364 7.889 67.041603 1.761 75.022873 0.101 76.018082 0.097 77.038521 3.97 78.033783 0.726 78.046371 0.4 79.041649 0.117 79.054153 13.294 80.049416 1.102 81.033401 0.213 81.069771 0.102 88.018105 0.269 89.038513 27.497999 89.040977 0.327 90.033775 1.699 90.046349 1.558 91.041603 0.969 91.054161 38.004002 91.057022 0.513 92.049416 2.282 93.05722 27.052999 93.060059 0.321 95.04908 12.596 96.044319 1.927 103.054192 0.185 104.049393 2.58 105.033432 0.106 105.04467 1.775 105.057236 0.526 105.069824 0.282 106.059586 0.207 106.065025 80.084999 106.06852 0.664 106.072075 0.48 106.07753 0.332 106.081734 0.302 107.049133 0.354 107.072853 1.702 108.08065 71.782997 108.085045 0.637 108.087921 0.38 108.093742 0.434 108.097694 0.395 109.064697 1.554 116.04937 27.875 116.051575 0.383 116.054146 0.243 116.05748 0.242 117.054863 0.108 117.057213 3.655 118.05249 2.065 118.064995 1.763 119.060402 0.227 120.080582 0.146 126.04628 0.145 130.065063 0.173 131.060333 0.802 131.072784 0.143 132.044388 0.122 132.0681 4.473 133.070038 0.283 133.075912 71.900002 133.078445 0.215 133.081512 0.653 133.08548 0.468 134.059952 5.693 139.05423 0.125 149.713867 0.2 149.716415 0.492 173.524109 0.236 180.08075 0.487 181.088562 0.164 194.096573 0.14 196.111984 0.272 206.096466 0.186 207.091858 0.348 207.104156 0.164 208.099609 1.581 222.115234 0.229 223.123077 23.546 223.135757 0.131 240.091751 0.647 240.104904 0.407 240.149551 100.0 240.206741 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010142634 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142634 SCANS=12910 60.035271 0.229 60.038776 0.223 65.038368 0.584 77.038437 0.225 79.053978 2.289 89.038383 0.728 91.053978 9.946 93.05706 8.211 95.04895 0.325 104.049286 0.703 106.064865 32.282001 106.072182 0.48 106.07753 0.332 106.081734 0.302 107.072739 1.095 108.08049 34.915001 108.088112 0.38 108.093742 0.434 108.097694 0.395 109.064552 0.893 116.049263 15.366 116.05748 0.242 117.057121 1.565 118.052475 0.828 118.064919 1.763 119.060463 0.227 132.067978 2.113 133.075775 34.365002 133.08548 0.468 134.059845 3.386 208.099609 1.065 223.123138 7.247 240.091751 0.647 240.104904 0.407 240.149551 100.0 240.206741 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010142635 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142635 SCANS=12911 65.038368 1.81 77.038437 0.699 79.053993 7.092 89.038383 2.255 91.053993 30.811001 93.057076 25.434 95.04895 1.007 104.049324 2.178 106.064896 100.0 106.072083 1.486 106.081734 0.936 107.072807 2.309 108.080566 53.314999 108.088104 0.799 109.064583 2.766 116.049309 47.601002 116.05748 0.75 117.057144 4.848 118.052475 2.566 118.064934 5.463 119.060463 0.704 132.068039 6.544 133.075851 35.042999 134.059891 10.49 208.099564 1.767 223.12355 2.217 END IONS BEGIN IONS TITLE=CCMSLIB00010142636 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142636 SCANS=12912 60.035271 0.229 60.038776 0.223 106.065063 0.418 108.080307 6.79 133.075623 6.799 223.122925 3.081 240.091751 0.647 240.104904 0.407 240.149536 100.0 240.206741 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010142637 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142637 SCANS=12913 79.053902 1.318 91.05394 6.765 93.057022 8.342 104.049232 1.635 106.064827 75.364998 106.072327 0.994 106.07753 0.952 107.072693 3.137 108.08049 100.0 108.088112 1.088 108.093742 1.243 108.097694 1.131 109.064484 0.939 116.049202 31.049999 117.057083 2.232 118.064896 3.495 132.067871 2.854 133.075775 98.424004 133.08548 1.341 134.059784 6.822 208.099625 3.051 223.123184 20.757 240.14975 16.469 END IONS BEGIN IONS TITLE=CCMSLIB00010142638 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142638 SCANS=12914 65.038368 1.81 77.038437 0.699 79.053993 7.092 89.038383 2.255 91.053978 30.811001 93.057076 25.434 95.04895 1.007 104.049324 2.178 106.064888 100.0 106.072083 1.486 106.081734 0.936 107.072807 2.309 108.080559 53.314999 108.088104 0.799 109.064583 2.766 116.049309 47.601002 116.05748 0.75 117.057144 4.848 118.052475 2.566 118.064934 5.463 119.060463 0.704 132.068039 6.544 133.075851 35.042999 134.059921 10.49 208.099564 1.767 223.12355 2.217 END IONS BEGIN IONS TITLE=CCMSLIB00010142639 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142639 SCANS=12915 60.035271 0.229 60.038776 0.223 106.065063 0.418 108.080292 6.79 133.075623 6.799 223.122955 3.081 240.091751 0.647 240.104904 0.407 240.149506 100.0 240.206741 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010142640 PEPMASS=240.15 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=MCE-DRUG NAME="1,3-Di-o-tolylguanidine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N=C(N)Nc1ccccc1C INCHI=InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) INCHIAUX=OPNUROKCUBTKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142640 SCANS=12916 79.053902 1.318 91.05394 6.765 93.057014 8.342 104.049232 1.635 106.064812 75.364998 106.072327 0.994 106.07753 0.952 107.072693 3.137 108.080475 100.0 108.088112 1.088 108.093742 1.243 108.097694 1.131 109.064484 0.939 116.049187 31.049999 117.057083 2.232 118.064896 3.495 132.067871 2.854 133.07576 98.424004 133.08548 1.341 134.059753 6.822 208.099625 3.051 223.123138 20.757 240.149734 16.469 END IONS BEGIN IONS TITLE=CCMSLIB00010142646 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142646 SCANS=12922 41.038658 0.274 42.033764 2.457 44.049335 4.046 51.022968 0.209 53.038609 0.527 55.041409 0.493 55.054256 0.594 58.064896 6.614 63.022884 0.401 65.038536 3.628 67.053909 4.009 68.049255 1.35 70.064865 6.462 74.015053 0.401 75.02285 0.303 76.030716 0.238 78.046326 0.328 79.054008 0.9 80.0494 1.884 81.057205 2.616 82.064789 8.657 83.048759 1.874 87.022881 0.479 89.038498 0.277 91.054123 6.435 94.064919 2.458 95.048836 3.235 95.072632 0.458 96.080597 18.485001 97.088272 2.935 98.015053 0.433 99.022881 0.341 102.046341 0.708 106.064842 0.785 110.096268 1.022 111.022865 0.304 111.067444 1.197 112.075531 1.1 113.038551 0.235 115.054039 1.173 117.069572 2.195 119.048927 24.955 122.015083 0.646 123.022827 0.39 124.075439 1.238 126.046341 0.898 128.061996 0.692 129.069641 2.256 134.059769 0.983 135.043701 0.837 137.038467 0.222 139.054184 1.246 140.049423 0.363 141.069534 1.305 147.043945 28.586 149.059509 0.879 149.70694 0.453 149.715485 0.923 149.717712 0.677 149.719452 0.553 149.732803 0.252 150.046356 2.346 151.054214 0.247 152.062012 6.345 153.069763 1.42 154.065002 0.387 163.054245 1.775 164.062012 0.563 165.069946 4.431 166.06514 0.628 167.073013 0.344 167.085617 1.231 169.064835 1.778 173.523468 0.532 173.525772 0.442 173.52916 0.409 174.046356 0.295 176.062088 1.32 177.05484 1.299 177.057373 0.528 177.069824 0.601 178.065186 2.792 178.077911 1.7 179.060379 0.272 179.073013 1.392 179.085419 0.853 180.080826 2.08 181.088699 0.887 182.09642 0.196 185.038712 0.339 186.046448 0.486 187.054291 3.283 188.049576 0.327 188.062149 1.619 189.057281 0.365 189.069946 8.224 190.06517 1.806 190.077896 1.696 191.072968 1.925 191.085648 15.62 191.090942 0.207 192.080841 0.343 193.088562 0.265 194.096451 1.492 196.112198 1.916 197.083328 0.293 198.046432 0.867 199.053802 0.229 200.062195 1.308 201.070038 0.773 202.077866 2.636 203.085663 2.537 204.093658 2.057 205.101471 0.858 212.107224 0.605 215.085983 5.033 216.093567 2.069 217.101639 1.92 222.0923 0.894 224.070557 0.203 225.078476 0.304 228.095062 0.416 229.102005 1.181 230.109406 0.771 240.101974 0.496 250.086105 0.21 252.101944 0.725 270.112671 7.546 288.048981 0.624 288.096436 1.506 288.124115 72.146004 288.175507 100.0 288.251404 0.507 288.29126 1.903 END IONS BEGIN IONS TITLE=CCMSLIB00010142647 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142647 SCANS=12923 42.033691 2.457 44.049335 4.046 55.041409 0.493 58.064896 6.614 65.038284 0.502 67.053879 4.009 68.049133 1.35 70.064865 6.462 79.053917 0.9 80.049217 0.498 81.056969 0.852 82.064789 8.657 83.048759 1.874 91.053909 5.28 94.064835 2.458 95.048813 3.235 95.072632 0.458 96.080467 18.485001 97.088272 2.935 106.064743 0.785 110.096222 1.022 111.067444 1.197 112.075531 1.1 115.053947 1.173 117.069572 2.195 119.048851 24.955 124.075439 1.238 128.061981 0.447 129.069641 2.256 134.059677 0.983 135.04364 0.837 141.069534 1.305 147.04393 28.586 149.059509 0.879 153.069702 1.42 165.069748 0.883 167.085617 1.231 173.52916 0.409 177.054871 1.299 178.078156 0.987 179.085419 0.853 190.078186 0.78 191.085663 15.62 194.096436 1.492 196.112152 1.916 202.077866 2.636 203.085663 2.537 204.093658 2.057 205.101471 0.858 212.107452 0.605 215.085983 5.033 216.093567 2.069 217.101639 1.92 222.092545 0.894 228.095062 0.416 229.102005 1.181 230.109406 0.771 240.101974 0.486 270.113678 1.267 288.048981 0.624 288.096436 1.506 288.124115 72.146004 288.175507 100.0 288.251404 0.507 288.29126 1.903 END IONS BEGIN IONS TITLE=CCMSLIB00010142648 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142648 SCANS=12924 42.033691 8.593 44.04932 14.153 55.041409 1.726 58.064854 23.138 65.038284 1.758 67.053879 14.024 68.049133 4.722 70.064842 22.604 79.053917 3.149 80.049217 1.742 81.056969 2.981 82.064789 30.284 83.048759 6.555 91.053909 18.471001 94.064835 8.6 95.048813 11.317 95.072632 1.601 96.080437 64.663002 97.088272 10.267 106.064743 2.745 110.096054 3.507 111.067444 4.188 112.075424 3.846 115.053947 4.104 117.069572 7.68 119.048851 87.295998 124.075439 4.331 128.061981 1.564 129.069641 7.893 134.059677 3.439 135.04364 2.927 141.069534 4.564 147.043884 100.0 149.059509 3.074 153.069702 4.966 165.069748 3.088 167.085617 4.307 177.054825 3.824 178.078156 3.451 179.085419 2.986 190.078186 2.73 191.085632 54.641998 194.096436 5.22 196.112045 6.703 202.077866 9.223 203.085663 8.875 204.093658 7.195 205.101471 3.002 212.107452 2.116 215.085983 17.605 216.093567 7.239 217.101639 6.715 222.092545 3.127 228.095062 1.456 229.102005 4.133 230.109406 2.696 240.101974 1.7 270.114624 1.569 END IONS BEGIN IONS TITLE=CCMSLIB00010142649 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=MCE-DRUG NAME=CYPROHEPTADINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142649 SCANS=12925 58.065006 1.068 70.065063 0.438 96.080574 0.954 110.096481 0.614 147.044617 0.399 173.52916 0.409 177.054962 0.472 270.114136 0.531 288.048981 0.624 288.096069 1.506 288.124207 72.146004 288.175537 100.0 288.251404 0.507 288.29129 1.903 END IONS BEGIN IONS TITLE=CCMSLIB00010142650 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=MCE-DRUG NAME=CYPROHEPTADINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142650 SCANS=12926 44.049458 1.291 58.064938 6.351 70.064926 2.073 96.080544 4.395 110.09623 2.323 112.075798 1.007 147.04454 1.861 177.054886 2.951 191.086105 2.637 196.112488 1.375 270.113159 2.879 288.09729 1.433 288.123901 77.949997 288.175446 100.0 288.291229 2.912 END IONS BEGIN IONS TITLE=CCMSLIB00010142651 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=MCE-DRUG NAME=CYPROHEPTADINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142651 SCANS=12927 58.064983 54.390999 70.064949 45.397999 96.080635 100.0 147.044586 42.509998 191.085785 66.402 END IONS BEGIN IONS TITLE=CCMSLIB00010142652 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=MCE-DRUG NAME=CYPROHEPTADINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142652 SCANS=12928 42.033691 8.593 44.04932 14.153 55.041409 1.726 58.064854 23.138 65.038284 1.758 67.053879 14.024 68.049133 4.722 70.064812 22.604 79.053917 3.149 80.049217 1.742 81.056969 2.981 82.064789 30.284 83.048759 6.555 91.053909 18.471001 94.064835 8.6 95.048813 11.317 95.072632 1.601 96.080437 64.663002 97.088272 10.267 106.064743 2.745 110.096054 3.507 111.067444 4.188 112.075424 3.846 115.053947 4.104 117.069572 7.68 119.048843 87.295998 124.075439 4.331 128.061981 1.564 129.069641 7.893 134.059677 3.439 135.04364 2.927 141.069534 4.564 147.043884 100.0 149.059509 3.074 153.069702 4.966 165.069748 3.088 167.085617 4.307 177.054825 3.824 178.078156 3.451 179.085419 2.986 190.078186 2.73 191.085617 54.641998 194.096436 5.22 196.112045 6.703 202.077866 9.223 203.085663 8.875 204.093658 7.195 205.101471 3.002 212.107452 2.116 215.085983 17.605 216.093567 7.239 217.101639 6.715 222.092545 3.127 228.095062 1.456 229.102005 4.133 230.109406 2.696 240.101974 1.7 270.114624 1.569 END IONS BEGIN IONS TITLE=CCMSLIB00010142653 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=MCE-DRUG NAME=CYPROHEPTADINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010142653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142653 SCANS=12929 44.049458 1.291 58.064945 6.351 70.064926 2.073 96.080544 4.395 110.09623 2.323 112.075798 1.007 147.04454 1.861 177.054886 2.951 191.086105 2.637 196.112488 1.375 270.113159 2.879 288.09729 1.433 288.123932 77.949997 288.175476 100.0 288.291229 2.912 END IONS BEGIN IONS TITLE=CCMSLIB00010142654 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=MCE-DRUG NAME=isoxsuprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142654 SCANS=12930 41.038555 1.23 42.03384 0.844 43.017769 1.555 46.994854 0.26 50.015133 0.227 51.022953 7.291 53.038582 1.523 55.017815 1.208 55.054268 0.079 55.934273 0.213 56.049438 2.662 57.033424 1.136 57.05727 0.677 58.065102 6.451 61.01041 0.228 62.018452 1.306 63.022907 0.352 65.038506 0.691 67.054161 0.112 70.065041 0.265 71.038589 0.203 72.93718 0.171 77.038498 4.207 78.046371 0.146 79.054131 9.57 79.059372 0.167 79.062096 0.166 80.049515 0.077 80.062035 0.152 81.03344 0.195 81.069695 0.275 82.065041 0.087 84.080742 0.917 89.038528 0.242 90.046379 0.148 91.054123 1.933 93.033119 0.259 93.069771 0.206 94.041298 0.677 94.065178 0.103 95.04908 12.987 95.05217 0.151 95.055466 0.156 96.08075 0.135 103.054153 3.445 104.049553 0.089 104.061966 0.163 105.044678 2.049 105.069794 23.59 105.073067 0.175 105.076988 0.397 105.082581 0.287 105.086456 0.202 106.065079 0.187 107.0448 0.105 107.049088 45.937 107.053146 0.287 107.056396 0.731 107.062241 0.599 107.065781 0.373 107.070847 0.189 107.085487 0.549 108.05687 2.639 109.064705 1.559 111.044022 0.195 115.054161 1.516 117.057243 0.169 117.069817 0.449 118.041275 0.183 118.065063 0.186 118.925606 0.159 119.049217 0.24 120.04435 0.631 120.056908 0.114 120.080505 0.241 121.064735 1.198 122.059937 0.085 130.065048 0.112 131.049133 1.549 131.085419 0.108 132.056885 0.407 132.080704 0.334 133.052383 1.294 133.064789 11.799 133.067902 0.087 133.949203 0.233 134.060028 0.739 134.072647 0.315 134.956161 0.212 135.068008 1.824 135.080475 20.648001 144.057129 0.171 145.064819 0.57 145.101212 0.396 146.059998 0.43 147.067841 0.593 147.080551 0.105 148.075699 1.963 149.083588 6.84 149.09433 0.199 149.713928 0.205 149.716476 0.363 150.077148 0.165 150.0914 28.999001 150.098389 0.213 150.100464 0.1 150.95166 0.166 151.075516 2.0 152.061981 0.221 152.107056 4.401 157.064667 0.086 158.072754 0.533 159.080917 0.34 160.075867 0.628 161.083664 0.225 161.096207 0.08 161.943207 0.408 162.091461 0.444 163.099152 0.099 173.096375 0.911 173.521866 0.31 173.525558 0.199 174.091644 0.198 175.099564 0.249 176.107254 0.523 188.107147 0.201 190.122742 9.345 191.130768 1.094 223.944 1.583 284.069305 0.181 284.090698 0.723 284.105621 0.433 284.164886 100.0 284.223999 0.62 284.238708 0.777 284.259216 0.312 302.175323 9.407 END IONS BEGIN IONS TITLE=CCMSLIB00010142655 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=MCE-DRUG NAME=isoxsuprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142655 SCANS=12931 41.038536 1.23 42.033764 0.837 43.017769 1.555 46.994854 0.26 51.022793 0.456 53.038429 0.662 55.017681 1.208 55.934273 0.213 56.049366 1.849 57.033424 1.136 57.057217 0.504 58.065098 6.451 61.01041 0.228 62.018452 1.306 65.038399 0.691 70.065025 0.265 71.038589 0.203 72.93721 0.171 77.038422 4.207 79.054016 9.57 79.059372 0.167 79.062096 0.166 81.069695 0.275 84.08075 0.917 91.054031 1.933 93.033119 0.259 93.069756 0.206 95.048981 12.804 95.055466 0.156 103.054123 1.735 105.044579 1.459 105.069756 23.59 105.076988 0.397 105.082581 0.287 105.086456 0.202 107.049065 45.937 107.056396 0.731 107.062241 0.599 107.065781 0.373 107.070847 0.189 107.085518 0.549 108.056847 2.639 109.064697 1.559 111.044022 0.195 115.054115 1.516 117.069794 0.449 118.925606 0.159 119.049347 0.24 120.044579 0.187 120.080399 0.241 121.06472 1.198 131.049164 0.615 132.056732 0.407 132.080597 0.303 133.052643 1.294 133.064835 11.799 133.949203 0.233 134.060028 0.512 134.072769 0.315 134.956161 0.212 135.068466 1.824 135.080551 20.648001 144.057388 0.171 145.064926 0.57 145.101273 0.396 146.060013 0.43 147.067825 0.593 148.07579 1.963 149.083664 5.705 149.09433 0.199 150.077148 0.165 150.091476 27.336 150.95166 0.166 151.075516 2.0 152.107056 4.401 158.072891 0.533 159.0811 0.34 160.076035 0.628 161.083939 0.225 161.943207 0.408 162.091522 0.444 173.096481 0.911 173.521164 0.31 174.091782 0.198 175.099884 0.249 176.10733 0.523 188.107285 0.201 190.122864 7.471 191.130859 1.094 223.944 1.583 284.069305 0.181 284.090698 0.723 284.105621 0.433 284.164886 100.0 284.223999 0.62 284.238708 0.777 284.259216 0.312 302.175323 9.407 END IONS BEGIN IONS TITLE=CCMSLIB00010142656 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=MCE-DRUG NAME=isoxsuprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142656 SCANS=12932 41.03849 2.677 42.033764 1.822 43.017738 3.386 46.994854 0.565 51.022793 0.992 53.038429 1.442 55.017681 2.629 55.934273 0.463 56.049328 4.025 57.03331 2.474 57.05714 1.097 58.064941 13.213 61.01041 0.497 62.01828 1.689 65.038399 1.504 70.064911 0.576 72.93721 0.373 77.038391 9.159 79.053986 20.833 79.059372 0.363 79.062096 0.362 81.069695 0.599 84.080612 1.333 91.054031 4.208 93.033119 0.563 93.069756 0.448 95.048943 27.872999 95.055466 0.34 103.054123 3.777 105.044579 3.175 105.069733 51.352001 105.076988 0.863 105.082581 0.626 105.086456 0.441 107.048996 100.0 107.056396 1.591 107.062241 1.303 107.065781 0.812 107.070847 0.411 107.085327 1.194 108.056786 5.745 109.064644 3.394 111.044022 0.425 115.054115 3.301 117.069794 0.977 118.925606 0.346 119.049347 0.523 120.044579 0.408 120.080399 0.525 121.064674 2.608 131.049164 1.339 132.056732 0.887 132.080597 0.66 133.052643 2.816 133.064758 25.684999 134.060028 1.114 134.072601 0.685 134.956161 0.462 135.067947 3.971 135.080429 7.617 144.057388 0.371 145.064865 1.102 146.060013 0.935 147.067917 1.292 148.075775 3.78 149.083588 7.153 150.077148 0.359 150.091415 11.705 150.95166 0.361 158.072784 1.16 159.0811 0.74 160.076035 1.367 162.091675 0.966 173.521164 0.675 174.091782 0.432 176.107468 1.139 190.122681 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010142657 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=MCE-DRUG NAME=isoxsuprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142657 SCANS=12933 41.038811 0.41 43.017944 0.552 56.049622 0.563 57.0336 1.548 57.057442 0.342 58.065212 13.4 62.018517 2.713 70.06517 0.416 77.039055 0.422 79.054314 2.029 84.080841 1.905 95.049263 3.249 105.069969 4.274 107.049217 38.358002 107.085754 0.926 108.057098 1.378 109.064911 0.836 121.064888 0.735 133.064972 15.326 133.949203 0.484 134.060013 0.515 134.072998 0.463 135.06929 1.596 135.080582 42.887001 145.064987 1.184 145.101273 0.822 147.067673 0.716 148.075836 4.077 149.08371 11.85 149.09433 0.413 150.091507 56.779999 151.075577 4.154 152.107147 5.534 158.073059 0.632 161.083939 0.467 161.943298 0.662 162.091278 0.62 173.096512 1.893 175.099884 0.517 176.107071 0.56 188.107285 0.418 190.12294 15.518 191.130844 2.273 223.944397 0.678 284.090973 0.882 284.106049 0.464 284.165161 100.0 284.224426 0.39 284.238708 0.663 302.175385 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010142658 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=MCE-DRUG NAME=isoxsuprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142658 SCANS=12934 58.065178 2.86 62.018505 0.822 71.038589 0.203 84.08075 0.251 105.069862 0.257 107.049156 2.924 133.064789 1.384 135.069885 0.218 135.08049 6.848 148.075684 0.435 149.083633 1.428 150.091385 8.727 151.075455 1.625 152.10701 4.401 161.94313 0.408 173.09639 0.359 190.122711 3.642 191.130936 0.37 223.943924 1.583 284.069305 0.181 284.090515 0.723 284.105408 0.433 284.164764 100.0 284.223877 0.62 284.238708 0.777 284.259216 0.312 302.175323 9.407 END IONS BEGIN IONS TITLE=CCMSLIB00010142659 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142659 SCANS=12935 41.03862 0.112 42.033775 0.206 46.065071 0.525 50.015114 0.099 51.022934 0.136 57.013519 21.49 57.015663 0.113 57.033436 0.218 58.064983 4.891 58.068375 0.115 59.029171 6.405 61.007298 0.077 62.015102 0.703 63.022907 10.132 64.018135 0.575 65.038544 0.517 70.064934 0.204 72.080544 0.253 73.044846 0.057 74.015038 0.158 75.022873 0.054 76.030678 0.148 78.046349 0.209 79.054298 0.061 81.013496 0.824 81.033379 0.084 83.023796 0.059 83.029114 40.911999 83.031372 0.539 83.035416 0.06 84.080589 0.897 86.015053 0.055 87.022888 0.222 88.018135 0.207 89.038506 12.79 89.040993 0.155 90.033745 0.772 91.054146 0.085 95.049095 0.156 97.044678 0.223 98.01506 0.075 102.046318 0.261 103.054054 0.236 107.029144 0.183 108.037109 0.055 109.032669 0.076 109.035667 0.107 109.042427 0.085 109.044739 100.0 109.048431 1.089 109.052582 0.627 109.058151 0.506 109.061829 0.377 109.067322 0.169 113.038551 0.35 114.033737 0.073 115.054153 0.615 116.044533 0.085 116.049385 17.489 116.051453 0.221 116.054192 0.148 116.057724 0.104 121.044647 0.488 122.015038 0.054 123.023903 0.556 123.060204 0.258 125.039703 0.168 126.046295 0.446 127.054184 0.071 128.061966 0.33 129.069778 0.925 130.064972 0.373 133.044693 0.3 137.076248 0.11 139.054352 0.209 140.049393 1.289 142.065018 0.353 144.044434 0.556 145.064636 0.145 146.05246 0.153 147.06041 0.245 149.700912 0.05 149.704269 0.079 149.708496 0.109 149.711517 0.074 149.71347 0.178 149.716217 0.279 149.718536 0.15 149.722336 0.127 149.727707 0.09 154.06514 0.521 156.08078 1.713 157.044861 0.075 158.040085 0.098 159.060532 0.215 163.054291 0.108 166.065216 3.648 168.037003 0.068 168.080856 0.287 170.052582 0.062 173.051239 0.086 173.522781 0.164 173.524765 0.147 173.526459 0.122 181.044998 0.75 182.040146 0.128 183.060608 0.138 184.075745 0.138 185.038544 0.065 186.046829 0.054 187.054337 0.998 188.049576 0.418 189.070038 0.083 190.065201 0.255 194.052399 0.057 196.068497 0.113 197.038437 0.076 198.046371 0.354 199.054199 0.255 200.062057 0.257 202.078064 0.203 203.029144 0.072 203.072876 0.107 205.044891 0.524 206.040314 0.075 206.052872 0.372 207.048203 0.114 207.060608 3.733 208.055847 3.058 208.068298 0.086 209.038559 0.056 211.05452 0.165 212.049667 0.436 212.062195 0.069 213.057465 0.21 213.070023 0.449 214.065308 1.94 214.077637 0.072 215.08577 1.149 216.037277 0.167 216.080872 0.158 217.045013 0.183 217.064865 0.251 218.052765 1.84 218.060242 0.557 219.060608 0.629 220.068497 0.885 221.063934 2.376 221.076324 0.166 222.046509 0.084 222.071869 1.207 223.041901 0.103 223.054962 0.056 224.049454 0.069 224.062119 0.103 224.087494 0.103 225.057434 0.907 226.065247 0.414 226.077667 0.068 227.073303 2.898 228.080933 0.185 231.060593 0.206 232.055801 0.38 232.068283 0.074 233.063766 0.147 233.076309 1.788 234.057556 0.161 234.060303 0.07 234.071579 20.299999 234.083298 0.211 235.079514 0.955 235.091904 2.623 236.087326 0.672 237.05896 0.159 237.071121 0.769 238.066391 1.092 239.073334 0.068 240.081009 2.261 241.088837 0.896 242.052597 0.134 242.096832 1.794 243.047775 0.055 244.056808 0.055 244.068481 1.03 244.075836 0.555 245.06366 3.196 245.075989 0.197 246.071579 7.695 246.075027 0.227 246.083893 0.617 247.066345 0.347 247.079376 12.161 248.087097 0.247 250.103226 0.821 254.071075 0.062 258.071533 0.069 259.079437 0.174 260.08725 0.486 261.095215 0.734 262.102783 7.051 280.113586 0.938 307.161133 0.367 325.08078 0.12 325.170685 22.66 325.204437 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010142660 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142660 SCANS=12936 41.03862 0.253 42.033775 0.464 46.065071 1.184 57.033436 0.491 58.064983 11.025 58.068375 0.26 59.029125 0.271 70.064934 0.461 72.080544 0.571 83.028954 1.726 84.080589 2.022 89.038383 1.1 97.044678 0.504 103.054054 0.532 109.03521 0.24 109.04464 100.0 109.052391 1.414 109.058151 1.14 109.061829 0.85 109.067322 0.381 115.053986 0.263 116.049347 15.113 116.057724 0.235 121.044647 1.1 123.023903 1.254 123.060204 0.582 125.039703 0.38 128.061935 0.353 129.069778 2.086 130.064972 0.842 133.044647 0.675 137.076248 0.248 139.054352 0.472 140.049393 2.907 142.065018 0.796 144.044434 1.254 145.064636 0.326 146.05246 0.345 147.06041 0.553 154.06514 1.174 156.08078 3.862 159.060562 0.485 166.065216 8.224 168.080856 0.648 173.521912 0.369 173.526566 0.275 183.06076 0.312 184.075745 0.311 190.065201 0.576 202.078064 0.458 203.072845 0.24 207.061066 0.5 208.056244 0.319 214.065994 0.349 215.085938 2.59 216.080872 0.356 218.060333 1.257 220.068771 1.857 221.064026 5.357 222.071945 2.72 224.087494 0.233 227.073578 6.534 233.076538 1.339 234.071976 16.228001 235.079834 0.777 235.091949 2.135 236.087372 1.514 237.059143 0.359 238.066986 2.462 240.081512 1.917 241.089005 1.811 242.097015 4.044 244.069717 0.419 245.075714 0.444 246.072205 4.138 246.075027 0.512 247.079742 10.665 250.103302 1.852 260.087555 0.959 261.095673 1.331 262.102936 15.054 280.113586 2.115 307.161133 0.828 325.08078 0.27 325.170685 51.084999 325.204437 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010142661 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142661 SCANS=12937 41.03862 0.255 42.033775 0.469 46.065033 0.839 58.06498 11.133 58.068371 0.254 59.029125 0.274 70.064934 0.465 72.080505 0.495 83.028923 1.743 84.080605 1.849 89.038383 1.111 97.044678 0.509 103.054008 0.537 109.044632 100.0 109.052322 1.427 109.058151 1.151 109.061691 0.859 109.067383 0.384 115.053986 0.266 116.049339 14.507 121.044624 1.111 123.023857 1.083 123.059952 0.534 125.039742 0.262 128.061935 0.357 129.069717 2.106 130.064926 0.85 133.044632 0.682 139.054352 0.477 140.049423 2.935 142.065002 0.804 144.044479 0.863 145.064636 0.33 146.05246 0.348 147.060303 0.332 154.065079 1.185 156.08078 2.066 159.060333 0.489 166.065231 8.305 173.52121 0.373 173.526566 0.277 183.06076 0.315 190.065201 0.581 202.077805 0.462 203.072845 0.243 207.061066 0.505 208.056244 0.322 214.065994 0.352 215.085922 2.615 216.080872 0.359 218.060211 1.269 220.068817 1.875 221.063995 5.41 222.071991 2.747 227.073578 6.598 233.076416 1.352 234.072006 13.621 235.079834 0.785 235.090744 0.628 236.087387 0.497 237.059143 0.362 238.066971 1.138 240.081467 1.936 241.089127 1.828 242.097 1.731 244.069717 0.423 246.072205 4.179 247.079681 10.769 250.103256 0.978 260.087555 0.751 261.095612 1.344 262.103333 3.1 END IONS BEGIN IONS TITLE=CCMSLIB00010142662 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142662 SCANS=12938 46.065159 1.452 58.065075 2.767 109.044624 32.235001 109.053703 0.524 116.049309 3.543 123.023865 0.843 144.044449 0.541 156.080719 0.997 166.064911 2.437 173.523056 0.579 184.075668 0.61 234.071396 1.677 262.102386 27.507999 280.113586 4.139 307.160431 1.559 325.08078 0.529 325.170654 100.0 325.204437 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010142663 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142663 SCANS=12939 46.065048 1.184 57.033436 0.491 58.064976 10.768 58.068378 0.26 72.080574 0.571 83.029099 0.408 84.080574 2.022 103.054169 0.235 109.03521 0.24 109.044647 100.0 109.052208 1.337 109.058144 1.047 109.061974 0.818 109.067253 0.381 116.049362 15.113 116.057724 0.235 121.044678 0.702 123.023949 1.254 123.06044 0.582 125.03968 0.38 129.069901 0.918 130.065018 0.707 133.044693 0.375 137.076248 0.248 140.049332 1.116 142.065033 0.602 144.044388 1.254 147.060471 0.553 154.065262 0.679 156.080795 3.862 159.060822 0.409 166.065262 7.571 168.080856 0.648 173.521652 0.306 184.075836 0.305 202.078461 0.296 215.085953 1.628 218.060577 0.646 220.068665 0.67 221.064056 4.635 222.071884 2.564 224.087494 0.233 227.073593 3.153 233.076782 0.702 234.071976 16.228001 235.0923 2.135 236.087372 1.514 238.066986 2.462 240.08165 0.73 241.088745 0.801 242.097031 4.044 245.075714 0.444 246.075027 0.512 247.079788 9.492 250.103317 1.852 260.087555 0.959 261.095764 0.91 262.103363 15.054 307.161804 0.828 325.171844 1.393 END IONS BEGIN IONS TITLE=CCMSLIB00010142664 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142664 SCANS=12940 41.03862 0.255 42.033775 0.469 46.065033 0.839 58.064972 11.133 58.068371 0.254 59.029125 0.274 70.064934 0.465 72.080505 0.495 83.028923 1.743 84.080605 1.849 89.038383 1.111 97.044678 0.509 103.054008 0.537 109.044624 100.0 109.052322 1.427 109.058151 1.151 109.061691 0.859 109.067383 0.384 115.053986 0.266 116.049339 14.507 121.044624 1.111 123.023857 1.083 123.059952 0.534 125.039742 0.262 128.061935 0.357 129.069687 2.106 130.064926 0.85 133.044632 0.682 139.054352 0.477 140.049423 2.935 142.065002 0.804 144.044479 0.863 145.064636 0.33 146.05246 0.348 147.060303 0.332 154.065079 1.185 156.08078 2.066 159.060333 0.489 166.065247 8.305 173.52121 0.373 183.06076 0.315 190.065201 0.581 202.077805 0.462 203.072845 0.243 207.061066 0.505 208.056244 0.322 214.065994 0.352 215.085922 2.615 216.080872 0.359 218.060211 1.269 220.068817 1.875 221.063995 5.41 222.071899 2.747 227.073563 6.598 233.076416 1.352 234.072006 13.621 235.079834 0.785 235.090744 0.628 236.087387 0.497 237.059143 0.362 238.066971 1.138 240.081467 1.936 241.089127 1.828 242.097 1.731 244.069717 0.423 246.072113 4.179 247.079681 10.769 250.103256 0.978 260.087555 0.751 261.095612 1.344 262.103302 3.1 END IONS BEGIN IONS TITLE=CCMSLIB00010142665 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142665 SCANS=12941 46.065159 1.452 58.065075 2.767 109.044655 32.235001 109.053703 0.524 116.049332 3.543 123.023865 0.843 144.044449 0.541 156.080719 0.997 166.064911 2.437 173.523987 0.507 184.075668 0.61 234.071396 1.677 262.102386 27.507999 280.113403 4.139 307.160431 1.559 325.08078 0.529 325.170593 100.0 325.204437 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00010142666 PEPMASS=325.171 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=MCE-DRUG NAME=citalopram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142666 SCANS=12942 46.065048 1.184 57.033436 0.491 58.064976 10.768 58.068378 0.26 72.080574 0.571 83.029099 0.408 84.080574 2.022 103.054169 0.235 109.03521 0.24 109.044647 100.0 109.052208 1.337 109.058144 1.047 109.061974 0.818 109.067253 0.381 116.04937 15.113 116.057724 0.235 121.044678 0.702 123.023949 1.254 123.06044 0.582 125.03968 0.38 129.069901 0.918 130.065018 0.707 133.044693 0.375 137.076248 0.248 140.049332 1.116 142.065033 0.602 144.044388 1.254 147.060471 0.553 154.065262 0.679 156.08078 3.862 159.060822 0.409 166.065277 7.571 168.080856 0.648 184.075836 0.305 202.078461 0.296 215.085953 1.628 218.060577 0.646 220.068665 0.67 221.064011 4.635 222.071884 2.564 224.087494 0.233 227.073593 3.153 233.076782 0.702 234.071991 16.228001 235.092163 2.135 236.087372 1.514 238.066986 2.462 240.08165 0.73 241.088745 0.801 242.097015 4.044 245.075714 0.444 246.075027 0.512 247.079758 9.492 250.103317 1.852 260.087555 0.959 261.095764 0.91 262.103394 15.054 307.161804 0.828 325.171844 1.393 END IONS BEGIN IONS TITLE=CCMSLIB00010142667 PEPMASS=791.877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iopromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) INCHIAUX=DGAIEPBNLOQYER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142667 SCANS=12943 149.713928 50.741001 173.530319 100.0 317.926514 79.547997 END IONS BEGIN IONS TITLE=CCMSLIB00010142669 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142669 SCANS=12945 41.02607 0.19 41.038639 3.955 42.033882 7.563 43.054268 0.076 44.049507 3.172 46.995029 0.08 53.00222 0.103 53.038589 0.605 54.010048 0.095 55.017834 0.075 55.054214 16.625 55.056236 0.073 56.049442 0.49 57.057316 0.116 58.932632 1.1 59.940437 1.18 61.010582 0.571 62.018463 0.1 63.997715 0.777 67.054153 0.405 68.049423 0.241 69.057266 0.052 69.069801 4.716 70.065025 9.612 70.067352 0.102 73.9561 0.119 75.93531 0.209 76.94313 0.061 79.021118 5.094 79.023239 0.09 79.054184 0.053 80.049385 0.063 81.057304 0.043 82.065063 0.207 83.072861 0.596 96.080688 0.808 98.082039 0.046 98.084267 0.074 98.089386 0.068 98.092194 0.331 98.096283 100.0 98.099327 1.013 98.102844 1.582 98.107666 1.343 98.110931 0.75 98.115463 0.315 98.11969 0.193 102.904617 0.118 103.912483 0.237 104.920357 0.117 105.069504 0.096 105.928146 0.558 122.930855 0.079 123.938713 0.593 133.064682 0.578 135.93869 0.116 136.946457 0.041 137.954361 6.625 139.933685 0.078 141.949387 0.123 149.71582 0.17 149.717896 0.117 153.949432 0.125 154.957092 0.059 155.964905 0.924 169.944214 0.212 173.520584 0.088 173.523972 0.093 173.525864 0.07 181.944336 2.626 187.954834 0.116 199.954926 1.957 213.953491 0.104 215.968704 0.533 259.958221 0.208 260.20108 5.923 END IONS BEGIN IONS TITLE=CCMSLIB00010142670 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142670 SCANS=12946 41.038555 0.285 42.033833 0.668 44.049408 1.018 55.054092 3.251 56.049362 0.244 58.932571 0.111 59.940281 0.388 61.010475 0.668 63.997814 0.113 67.053993 0.11 69.069656 1.244 70.064926 6.206 75.935135 0.107 79.021011 4.745 83.072777 0.252 96.080582 0.595 98.096191 100.0 98.102928 1.851 98.107735 1.57 98.110931 0.877 98.115463 0.369 98.11969 0.225 105.069504 0.113 105.928162 0.146 123.938728 0.694 133.064682 0.676 137.954376 2.847 141.949387 0.144 153.949478 0.147 155.964859 1.081 169.944214 0.248 173.520584 0.103 181.944336 3.072 187.954834 0.136 199.954926 2.29 213.953491 0.122 215.968704 0.623 259.958221 0.243 260.20108 6.928 END IONS BEGIN IONS TITLE=CCMSLIB00010142671 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142671 SCANS=12947 98.096313 100.0 98.10257 0.967 98.107948 0.965 98.111099 0.764 98.115204 0.302 137.954453 3.314 155.964813 1.348 169.944397 0.248 173.520584 0.238 181.944275 7.128 199.954834 5.313 213.952789 0.23 215.968567 1.447 259.958221 0.564 260.200928 16.077 END IONS BEGIN IONS TITLE=CCMSLIB00010142672 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142672 SCANS=12948 41.038555 0.4 42.033787 0.939 44.049408 1.43 55.054085 4.568 56.049362 0.343 58.932571 0.157 59.940281 0.546 61.010475 0.938 63.997814 0.159 67.053993 0.154 69.069656 1.748 70.064926 8.72 75.935135 0.15 79.021011 6.667 83.072777 0.353 96.080582 0.836 98.096207 100.0 98.102875 1.353 98.10778 1.29 98.110977 0.931 98.11554 0.328 98.119888 0.233 105.069504 0.158 105.928162 0.205 123.938728 0.975 133.064682 0.95 137.954346 1.847 141.949387 0.202 153.949478 0.206 155.965012 0.797 END IONS BEGIN IONS TITLE=CCMSLIB00010142673 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142673 SCANS=12949 42.034092 0.109 55.05418 0.196 70.064957 0.486 98.096214 100.0 98.10289 1.37 98.107811 1.341 98.110893 0.877 98.115662 0.364 98.119606 0.225 137.954468 0.713 260.201508 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010142674 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142674 SCANS=12950 70.064835 0.153 98.096092 100.0 98.103073 2.086 98.107574 1.77 98.110878 0.95 98.115303 0.415 98.119621 0.223 137.954315 3.209 155.964813 1.218 169.944138 0.28 181.944412 2.554 187.954834 0.153 199.955063 1.87 213.954056 0.137 215.969086 0.253 260.201263 5.873 END IONS BEGIN IONS TITLE=CCMSLIB00010142675 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142675 SCANS=12951 41.038567 0.4 42.033783 0.939 44.049404 1.43 55.054085 4.568 56.049366 0.343 69.069664 1.748 70.064926 8.72 79.020988 0.619 83.072823 0.353 96.080605 0.836 98.096199 100.0 98.102821 1.353 98.107796 1.29 98.110985 0.931 98.115448 0.328 98.119888 0.233 105.069504 0.158 133.064697 0.95 137.953995 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010142676 PEPMASS=260.201 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=MCE-DRUG NAME=eperisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142676 SCANS=12952 70.064835 0.153 98.096031 100.0 98.103134 2.086 98.107506 1.77 98.110802 0.95 98.115112 0.415 98.119621 0.223 137.954025 0.417 155.964737 0.237 181.944107 0.207 199.955032 0.281 260.201172 5.873 END IONS BEGIN IONS TITLE=CCMSLIB00010142677 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142677 SCANS=12953 42.033871 0.223 50.015106 1.39 51.022968 22.243999 52.018208 0.525 52.030712 0.205 53.002125 0.227 53.038639 2.071 63.022919 0.303 65.025993 0.208 65.038513 0.339 66.046341 0.664 68.013123 0.342 71.999649 0.151 74.015053 0.927 75.02282 4.494 76.01815 0.305 76.030617 9.959 77.038559 8.944 78.033798 0.901 78.046364 0.527 80.025604 0.121 87.022903 0.429 89.03849 0.165 91.054085 0.124 94.041222 3.962 95.049126 22.308001 95.05233 0.179 96.044388 2.079 98.015091 0.978 99.022903 0.501 100.030655 0.398 102.033836 0.402 102.046356 0.942 103.04174 0.123 104.045372 0.23 104.049454 35.988998 104.05352 0.224 105.033493 0.535 105.044716 3.465 105.057304 0.259 110.015106 0.232 111.022903 0.391 118.065079 0.17 120.044373 0.39 122.015114 0.258 122.059967 0.159 123.022896 0.284 124.030762 0.226 125.038536 0.368 126.046333 1.474 128.933289 0.312 130.039963 0.521 130.948898 0.202 132.038528 0.363 132.044403 47.838001 132.050232 0.262 132.067642 0.289 139.054199 0.332 140.049393 0.177 140.061996 0.133 141.069916 0.149 145.064774 0.269 149.712692 0.405 149.715591 0.741 149.718567 0.541 149.720734 0.164 150.0466 0.377 150.052353 0.504 150.054962 36.238998 150.061981 0.13 151.054214 0.217 152.061981 5.419 153.069809 4.041 154.065063 0.347 154.077682 0.457 154.948929 1.029 155.060349 0.2 160.039276 8.658 161.038483 0.303 162.046371 0.316 163.054199 1.421 164.062042 1.316 165.069855 1.598 166.065262 0.871 166.077972 0.313 168.057129 0.132 168.964874 0.431 169.064819 0.72 172.959702 7.705 173.521561 0.134 173.523834 0.372 173.526291 0.227 177.057251 0.19 178.049896 1.95 178.065155 0.578 179.060501 0.162 179.073044 2.844 180.057053 0.128 180.071518 0.321 180.080887 41.492001 181.064896 1.612 181.088745 9.448 181.107407 0.282 182.060242 0.131 182.072723 0.406 182.934555 0.176 182.944046 26.225 182.955215 9.531 182.957886 0.936 183.067993 0.536 184.075851 0.121 188.049347 0.132 190.065155 1.422 191.073135 0.702 192.080795 0.171 193.06517 0.182 194.060287 0.44 207.068054 0.422 208.05275 0.29 208.075897 17.656 209.071976 0.257 209.083664 37.318001 209.08963 0.125 209.092621 0.152 209.095337 0.243 218.980347 0.123 242.980621 0.23 244.983643 0.218 257.991302 0.265 260.00705 0.258 272.978729 0.39 285.986267 0.189 286.994354 1.021 287.926758 0.656 287.941681 0.515 287.977844 0.176 287.983032 0.485 287.986847 0.438 288.001953 100.0 288.016998 0.328 288.020935 0.595 288.061462 0.496 288.077515 0.707 315.996918 26.586 334.007385 10.857 END IONS BEGIN IONS TITLE=CCMSLIB00010142678 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142678 SCANS=12954 53.038723 0.373 77.038673 0.368 94.041267 0.836 95.049095 4.397 96.044434 0.376 104.049461 16.659 105.044701 0.748 132.044434 38.717999 132.067642 0.289 149.719284 0.407 150.054977 36.238998 154.077652 0.283 160.039322 6.408 164.062073 0.282 165.069336 0.428 172.959885 2.23 173.523178 0.35 178.049896 1.95 180.081009 20.589001 181.088806 9.448 181.107407 0.282 182.072708 0.311 182.944092 18.035 182.957886 0.936 183.068024 0.497 190.064728 0.314 191.073166 0.702 208.05275 0.29 208.075989 17.656 209.083664 37.318001 272.978943 0.39 286.994385 0.846 287.926758 0.656 287.941681 0.515 288.001984 100.0 288.061462 0.496 288.077515 0.707 315.996918 26.586 334.007385 10.857 END IONS BEGIN IONS TITLE=CCMSLIB00010142679 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142679 SCANS=12955 53.038723 0.964 77.038673 0.952 94.041267 2.16 95.049095 11.356 96.044434 0.971 104.049461 43.025002 105.044701 1.932 132.044434 100.0 132.067642 0.747 149.719284 1.052 150.054977 93.597 154.077652 0.731 160.039398 6.554 164.062073 0.728 165.069336 1.107 172.959885 5.76 178.049835 1.892 180.081009 53.178001 181.088806 24.400999 181.107407 0.729 182.072708 0.803 182.944107 20.849001 182.957886 2.417 183.068024 1.283 190.064728 0.81 191.073166 1.814 208.05275 0.748 208.075989 45.599998 209.083679 96.383003 272.978943 1.007 286.994385 2.185 288.002136 34.880001 END IONS BEGIN IONS TITLE=CCMSLIB00010142680 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142680 SCANS=12956 132.044342 1.8 150.054764 1.358 160.039246 6.408 173.523514 0.35 178.04985 1.95 182.944 18.035 208.076065 0.804 209.083542 3.252 287.926422 0.656 287.941681 0.515 288.001892 100.0 288.061462 0.496 288.077515 0.707 315.996826 9.649 334.007141 1.283 END IONS BEGIN IONS TITLE=CCMSLIB00010142681 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142681 SCANS=12957 160.039413 9.486 173.522812 0.711 178.049973 2.996 182.944199 28.207001 209.082748 0.55 287.92749 0.691 288.002136 100.0 315.996948 58.784 334.007416 24.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010142682 PEPMASS=388.145 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=MCE-DRUG NAME=Falnidamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1 INCHI=InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24) INCHIAUX=FTFRZXFNZVCRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142682 SCANS=12958 41.038651 0.437 42.03381 4.24 43.125732 0.548 43.128151 0.822 44.049393 15.957 44.051643 0.581 53.013454 0.139 53.038521 0.875 55.054115 35.487999 55.057251 0.956 56.049362 1.268 57.057289 0.192 67.054039 1.003 68.049316 0.429 69.069702 2.884 70.064919 35.589001 70.06926 0.702 70.071815 0.588 80.049377 0.316 81.057228 0.349 82.06498 0.339 83.072777 1.915 96.080551 6.122 98.096085 100.0 98.099258 0.326 98.103142 2.509 98.107323 1.846 98.110779 0.902 98.114899 0.44 149.705643 0.219 149.711075 0.294 149.714935 0.645 149.718613 0.605 149.720367 0.193 149.723709 0.135 149.729065 0.132 173.515305 0.284 173.521957 0.339 173.523651 0.408 173.527084 0.261 291.056183 1.8 302.061249 0.296 317.072388 0.518 329.071686 1.123 357.102295 0.584 388.144836 38.115002 END IONS BEGIN IONS TITLE=CCMSLIB00010142683 PEPMASS=388.145 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=MCE-DRUG NAME=Falnidamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1 INCHI=InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24) INCHIAUX=FTFRZXFNZVCRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142683 SCANS=12959 42.033768 4.24 43.125732 0.548 43.128151 0.822 44.049381 15.957 44.051643 0.581 53.03846 0.875 55.054066 35.487999 55.057251 0.956 56.049339 1.268 67.054039 1.003 68.049255 0.429 69.069656 2.884 70.06488 35.589001 70.06926 0.702 70.071815 0.588 82.064903 0.339 83.072754 1.915 96.08049 6.122 98.096008 100.0 98.103142 2.509 98.107323 1.846 98.110779 0.902 98.114899 0.44 173.515305 0.284 173.521957 0.339 173.527084 0.261 291.056183 1.8 302.061249 0.296 317.072388 0.518 329.072052 1.123 357.102142 0.369 388.144836 38.115002 END IONS BEGIN IONS TITLE=CCMSLIB00010142684 PEPMASS=388.145 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=MCE-DRUG NAME=Falnidamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1 INCHI=InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24) INCHIAUX=FTFRZXFNZVCRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142684 SCANS=12960 42.033768 6.404 44.049389 24.101 44.051643 0.877 44.052681 0.535 53.03846 1.322 55.05407 53.602001 55.057251 1.444 55.058784 1.168 56.049339 1.915 67.054039 1.514 68.049255 0.648 69.069656 4.355 70.064903 53.754002 70.06926 1.061 70.071815 0.889 82.064903 0.512 83.072754 2.892 96.080536 9.246 98.096199 100.0 98.102982 1.551 98.10775 1.304 98.110916 0.93 173.515305 0.43 291.056396 2.719 302.061249 0.447 317.072388 0.782 329.072052 1.696 END IONS BEGIN IONS TITLE=CCMSLIB00010142685 PEPMASS=388.145 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=MCE-DRUG NAME=Falnidamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1 INCHI=InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24) INCHIAUX=FTFRZXFNZVCRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142685 SCANS=12961 43.125698 0.979 43.128151 1.469 44.049236 0.664 55.054035 0.991 70.06472 2.084 96.080391 0.987 98.095924 100.0 98.103218 2.552 98.107124 1.948 98.110634 0.868 173.521957 0.605 388.144836 68.078003 END IONS BEGIN IONS TITLE=CCMSLIB00010142686 PEPMASS=388.145 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=MCE-DRUG NAME=Falnidamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1 INCHI=InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24) INCHIAUX=FTFRZXFNZVCRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142686 SCANS=12962 43.12579 0.324 43.128151 0.415 44.049263 0.802 55.053974 1.016 70.064667 2.482 96.080307 1.096 98.095924 100.0 98.103165 2.509 98.107246 1.846 98.110764 0.902 98.114899 0.44 173.527084 0.261 291.055115 0.364 357.102142 0.369 388.144806 21.629 END IONS BEGIN IONS TITLE=CCMSLIB00010142687 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142687 SCANS=12963 41.038414 0.74 42.033699 11.399 42.035862 0.523 44.049294 0.75 45.033329 2.934 48.023663 1.275 48.026478 1.581 56.049271 8.414 57.057072 10.93 58.064896 3.013 65.038452 0.707 68.049179 2.675 70.064842 48.122002 70.069176 1.222 70.071701 0.91 72.044235 0.586 78.046455 0.248 79.054092 0.376 84.080467 18.861 85.051872 0.673 86.059708 15.964 86.096115 5.408 87.067558 18.884001 87.07412 0.573 88.075378 0.94 91.053955 25.48 95.049004 0.629 100.075394 4.127 103.0541 0.456 104.06205 0.584 105.069695 0.265 107.085281 1.107 112.075195 0.803 114.091057 100.0 114.099289 1.844 114.105698 1.349 114.109398 0.78 115.054153 0.882 117.069832 0.294 119.085251 5.847 135.080002 1.319 149.6931 0.24 149.700806 0.374 149.704834 0.588 149.70932 0.713 149.71312 1.253 149.716171 1.489 149.718903 0.869 149.721359 1.041 149.725311 0.702 149.729385 0.563 149.733246 0.303 149.740799 0.254 156.080826 1.01 167.073334 0.51 168.080872 1.618 173.515198 0.536 173.518936 0.702 173.522293 0.645 173.524612 0.91 182.096527 0.675 184.075897 7.374 185.083786 1.427 194.096313 0.525 210.091675 5.609 212.107758 1.056 432.228027 76.737 END IONS BEGIN IONS TITLE=CCMSLIB00010142688 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142688 SCANS=12964 41.038414 0.74 42.033688 11.399 42.035862 0.523 44.049294 0.75 45.033329 2.934 48.023663 1.275 48.026478 1.581 56.049271 8.414 57.057072 10.93 58.064896 3.013 65.038307 0.676 68.049179 2.675 70.064835 48.122002 70.069176 1.222 70.071701 0.91 72.044235 0.586 84.08046 18.861 85.051872 0.673 86.059708 15.964 86.096115 5.408 87.067558 18.884001 87.07412 0.573 88.075378 0.94 91.053917 25.48 100.075394 4.127 107.085182 1.107 112.075195 0.803 114.091042 100.0 114.099289 1.844 114.105698 1.349 114.109398 0.78 119.085007 4.076 135.080002 1.319 156.080826 1.01 167.073334 0.51 168.080872 1.618 173.515198 0.536 173.518936 0.702 182.096527 0.675 184.075897 7.374 185.083786 1.427 194.096313 0.525 210.091736 5.609 212.107758 1.056 432.228027 76.737 END IONS BEGIN IONS TITLE=CCMSLIB00010142689 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142689 SCANS=12965 41.038414 0.74 42.033688 11.399 42.035862 0.523 44.049294 0.75 45.033329 2.934 56.049271 8.414 57.057072 10.93 58.064896 3.013 65.038307 0.676 68.049179 2.675 70.064835 48.122002 70.069176 1.222 70.071701 0.91 72.044235 0.586 84.08046 18.861 85.051872 0.673 86.059708 15.964 86.096115 5.408 87.067558 18.884001 87.07412 0.573 88.075378 0.94 91.053925 25.48 100.075394 4.127 107.085182 1.107 112.075195 0.803 114.09111 100.0 114.099289 1.844 114.105698 1.349 114.109398 0.78 119.085182 2.31 135.080185 0.495 156.080826 1.01 167.073334 0.51 168.080872 1.618 173.515198 0.536 182.096527 0.675 184.075897 7.374 185.083786 1.427 194.096313 0.525 210.091736 5.609 212.107758 1.056 END IONS BEGIN IONS TITLE=CCMSLIB00010142690 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142690 SCANS=12966 48.023624 1.662 48.026485 2.06 114.090752 6.928 119.084885 4.631 135.080078 0.975 173.518936 0.915 432.227966 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142691 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142691 SCANS=12967 48.023739 1.269 48.026463 1.889 91.053726 3.076 114.090752 36.833 119.085014 8.335 135.07988 2.697 432.228119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142697 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142697 SCANS=12973 43.017887 3.72 50.015156 1.396 51.022953 12.208 53.038612 3.082 55.017628 7.521 63.0229 11.888 65.038544 31.577999 73.028061 9.407 74.015053 6.434 75.022865 3.719 76.030724 4.343 77.038521 12.013 78.046356 5.933 79.054153 12.2 86.015045 1.962 87.022888 6.969 89.038521 17.291 91.054161 68.588997 91.056541 0.986 93.069702 4.78 95.049088 11.811 98.01506 8.073 99.022881 3.776 100.03067 2.373 101.02317 26.118 102.046371 9.838 103.054184 8.335 105.04467 1.91 105.069809 59.589001 107.049095 2.572 107.085419 23.07 109.007111 1.471 109.064789 3.595 110.015038 2.307 111.022903 4.747 113.038567 3.531 115.054176 84.306 116.062019 3.164 117.069778 16.583 119.049133 1.473 119.085342 6.281 119.999443 2.086 120.056915 2.497 121.007233 2.036 121.064606 16.577999 122.01506 13.274 123.022896 6.165 124.030708 1.58 125.038506 2.663 126.046371 12.414 127.054245 1.508 128.062012 7.28 129.069885 1.693 130.077484 1.788 131.049118 17.165001 131.085526 3.935 132.057144 2.689 133.100983 7.311 135.080353 100.0 137.03862 2.844 139.054153 7.687 141.069809 23.173 142.077499 1.657 143.085373 1.902 145.064789 11.082 145.101013 5.184 146.072601 19.01 147.080566 4.996 149.096054 1.86 149.714035 5.692 149.716614 8.661 150.046387 3.062 152.061951 6.709 153.069885 1.672 155.085434 1.939 157.100784 4.503 159.080368 11.155 161.038483 2.086 161.096085 97.679001 162.046402 2.626 163.05426 15.239 164.062103 5.591 165.069931 48.487999 165.09079 4.152 166.077621 2.585 167.085587 2.964 168.093307 1.489 169.064774 2.137 171.080368 3.283 173.096298 5.354 173.516266 4.342 173.523926 6.199 173.526047 5.943 173.530502 4.037 178.077682 8.377 179.085495 2.92 180.093399 2.452 181.06488 8.999 181.101074 3.479 182.072617 1.574 183.11673 2.573 185.096268 16.066999 187.112289 6.932 189.070114 1.86 190.077744 3.97 191.08548 4.7 192.093246 6.144 193.101166 6.661 194.072678 3.259 195.080429 21.698999 195.116745 2.58 196.088196 11.584 197.096283 3.844 199.111633 1.839 202.077713 1.938 203.085678 1.811 205.101257 11.762 206.10907 3.097 207.116882 3.348 208.088455 9.887 209.096191 27.024 210.103897 10.597 211.11203 26.674999 212.119858 2.174 215.08577 5.21 216.093521 1.609 219.117142 1.598 220.124786 7.935 221.096252 2.097 222.10405 4.239 223.111847 12.488 224.11969 8.212 225.127563 5.236 226.077774 2.955 228.093216 1.417 231.138626 3.171 235.111923 2.579 235.148346 2.54 236.119446 1.467 237.128174 5.42 238.135239 7.804 239.085419 2.714 242.072662 2.27 247.111664 2.208 249.12767 1.56 251.143707 6.653 253.101578 1.455 253.158875 92.108002 255.080551 2.674 257.095856 1.875 258.103363 1.537 259.111786 4.238 261.127625 1.505 263.142944 1.981 273.127869 1.942 277.158691 1.927 279.139404 4.038 279.175781 7.962 281.191284 3.212 293.190979 5.616 293.194305 5.718 303.175537 8.94 321.185577 22.399 339.196442 15.678 457.225006 7.907 END IONS BEGIN IONS TITLE=CCMSLIB00010142698 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142698 SCANS=12974 55.017628 26.177999 73.028061 32.743 79.054001 12.217 91.053886 24.820999 93.069534 16.639999 101.02317 90.913002 105.069595 33.743999 107.085236 25.118999 117.069519 13.019 119.085327 21.864 121.06443 57.703999 131.085526 13.698 133.100677 16.625 135.080383 100.0 145.100861 10.893 147.080765 17.389 149.714294 16.336 157.100693 15.673 159.080353 38.827 161.096191 98.929001 165.09079 14.454 171.080292 11.427 173.096436 18.638 173.516266 15.113 173.523392 21.579 173.526321 20.687 173.530502 14.053 185.096313 55.925999 187.112442 24.129 195.080276 10.275 196.087997 12.531 197.096664 10.613 209.096024 22.327 210.103653 12.971 211.112259 52.014999 222.104065 14.757 223.111832 20.358 225.127548 10.254 231.138626 11.037 237.12851 18.865999 238.135132 15.637 251.14389 23.158001 253.1595 51.161999 279.139404 14.055 279.175781 27.712999 281.191284 11.181 293.190979 19.547001 293.194305 19.905001 303.175751 31.117001 321.186279 77.964996 339.196442 54.570999 457.225006 27.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010142699 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142699 SCANS=12975 55.017628 26.177999 73.028061 32.743 79.054001 12.217 91.053886 24.820999 93.069534 16.639999 101.02301 90.913002 105.069595 33.743999 107.085236 25.118999 117.069519 13.019 119.085327 21.864 121.06443 57.703999 131.085526 13.698 133.100677 16.625 135.0802 100.0 145.100861 10.893 147.080536 17.389 149.714294 16.336 157.100693 15.673 159.080353 38.827 161.095932 98.929001 171.080292 11.427 173.095917 18.638 173.515686 15.113 185.096054 55.925999 187.112122 22.41 195.080276 10.275 196.087997 12.531 197.096664 10.613 209.096024 22.327 210.103653 12.971 211.112061 52.014999 222.104065 14.757 223.111832 20.358 225.127548 10.254 237.128082 18.865999 238.135132 15.637 251.143661 16.288 253.158127 22.402 END IONS BEGIN IONS TITLE=CCMSLIB00010142700 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142700 SCANS=12976 101.023064 22.405001 135.080292 42.390999 161.096115 81.539001 165.09079 18.539 173.516876 18.35 173.530502 18.025 185.096008 30.805 187.11203 21.993999 251.143463 27.902 253.159302 51.026001 279.175568 33.497002 281.191284 14.341 293.190979 25.072001 303.175171 39.911999 321.185699 100.0 339.196167 69.994003 457.224609 35.300999 END IONS BEGIN IONS TITLE=CCMSLIB00010142701 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142701 SCANS=12977 101.02372 41.891998 135.080826 63.542999 147.08107 18.031 161.096634 100.0 173.097076 21.030001 173.523392 30.483999 173.526321 29.224001 185.097 46.713001 187.113022 34.085999 211.113098 17.957001 231.138626 15.592 237.129013 21.889999 251.14447 32.714001 253.160248 72.275002 279.139404 19.855 279.175964 39.148998 293.194305 28.118999 303.176361 43.021999 321.187042 83.288002 339.197021 40.247002 457.225952 16.063 END IONS BEGIN IONS TITLE=CCMSLIB00010142702 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142702 SCANS=12978 55.017628 26.177999 73.028061 32.743 79.054001 12.217 91.053886 24.820999 93.069534 16.639999 101.023003 90.913002 105.069519 33.743999 107.085236 25.118999 117.069519 13.019 119.085327 21.864 121.064453 57.703999 131.085526 13.698 133.100677 16.625 135.08017 100.0 145.100861 10.893 147.080536 17.389 157.100693 15.673 159.080292 38.827 161.095886 98.929001 171.080292 11.427 173.095917 18.638 173.515686 15.113 185.095963 55.925999 187.112122 22.41 195.080276 10.275 196.087997 12.531 197.096664 10.613 209.096024 22.327 210.103653 12.971 211.112 52.014999 222.104065 14.757 223.111832 20.358 225.127548 10.254 237.128082 18.865999 238.135132 15.637 251.143661 16.288 253.158127 22.402 END IONS BEGIN IONS TITLE=CCMSLIB00010142703 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142703 SCANS=12979 101.023064 22.405001 135.080292 42.390999 161.096085 81.539001 165.09079 18.539 173.516876 18.35 185.096008 30.805 187.11203 21.993999 251.143463 27.902 253.159302 51.026001 279.175568 33.497002 281.191284 14.341 293.190979 25.072001 303.175171 39.911999 321.18576 100.0 339.196289 69.994003 457.224609 35.300999 END IONS BEGIN IONS TITLE=CCMSLIB00010142704 PEPMASS=475.233 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=MCE-DRUG NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 INCHIAUX=IMBXEJJVJRTNOW-XYMSELFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142704 SCANS=12980 101.02372 41.891998 135.080978 63.542999 147.08107 18.031 161.096909 100.0 173.097076 21.030001 173.523392 30.483999 185.09726 46.713001 187.113022 34.085999 211.113098 17.957001 231.138626 15.592 237.129013 21.889999 251.144913 32.714001 253.160599 72.275002 279.139404 19.855 279.175964 39.148998 293.194305 28.118999 303.176361 43.021999 321.1875 83.288002 339.197784 40.247002 457.225952 16.063 END IONS BEGIN IONS TITLE=CCMSLIB00010142705 PEPMASS=249.088 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=MCE-DRUG NAME=Topiroxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142705 SCANS=12981 46.995144 0.202 48.517651 0.084 51.022991 0.194 52.030872 0.282 54.033863 0.178 55.01791 0.078 55.054241 0.245 57.934738 0.333 61.00729 0.251 61.010601 0.344 62.015106 0.644 62.018444 0.561 62.269939 0.184 62.273937 0.269 63.022923 5.36 64.018196 0.434 65.038551 6.224 66.033981 0.193 74.015129 0.154 75.022926 0.2 78.033775 1.489 79.041603 4.721 81.033508 0.099 85.007233 0.236 86.015068 0.923 87.010323 0.342 87.022903 2.237 88.018158 1.441 88.030731 0.905 89.038574 0.816 90.033829 0.716 91.041702 0.096 92.049423 4.727 92.900291 0.305 93.044716 0.716 93.057259 1.374 96.044342 0.444 99.010323 0.171 99.023026 0.118 100.018204 0.163 102.046341 0.13 104.049553 0.176 105.044716 5.112 111.010239 0.097 111.022972 0.084 111.031311 0.344 112.018173 0.4 112.030739 0.41 113.025993 0.339 113.038567 8.091 113.040817 0.101 114.031479 0.076 114.033836 2.288 114.046494 0.23 115.041656 0.356 115.054268 0.331 116.049484 0.275 117.044739 0.757 117.057297 0.304 118.052582 1.284 120.055664 5.21 122.941483 0.215 124.018303 0.206 127.041672 0.235 128.049576 0.132 129.044998 0.191 129.057388 0.271 132.044495 0.235 134.060257 0.096 135.055298 0.477 137.928055 1.107 138.033859 1.404 138.935806 0.241 139.041672 1.296 139.05426 0.148 140.037003 0.177 140.043076 0.17 140.046509 0.147 140.0495 27.285999 140.052002 0.161 140.055847 0.219 141.044739 0.382 141.057312 0.442 142.039948 0.281 142.052582 0.85 142.065216 0.206 143.06044 0.235 144.055771 0.228 149.705826 0.149 149.712021 0.086 149.71373 0.246 149.715973 0.294 149.719009 0.123 149.720306 0.21 149.728928 0.154 150.033951 0.196 152.036987 0.162 152.951416 0.251 153.04483 0.307 154.052567 0.442 155.060791 0.157 155.891647 0.77 156.067291 0.184 157.052261 2.324 158.047546 0.083 158.06015 0.766 159.007019 0.209 159.05542 0.636 160.050613 0.718 165.044861 1.649 166.052673 5.709 166.065277 0.152 167.048004 0.268 167.060516 21.836 167.068817 0.148 168.044556 0.176 168.055695 0.621 168.068405 1.041 169.063675 0.116 169.076309 0.351 170.916473 2.831 171.055588 0.323 173.523987 0.372 173.526016 0.102 173.902359 1.0 177.044861 0.317 178.040222 0.169 179.047943 0.095 180.055878 0.409 181.063721 1.294 183.055511 0.316 184.063309 0.25 185.071198 2.674 188.926712 2.793 191.047958 0.238 192.055771 1.071 193.059662 0.165 193.063629 12.771 194.060883 0.292 194.063034 0.134 194.071426 34.863998 194.079605 0.155 194.081879 0.215 194.084869 0.1 195.055313 0.367 195.079666 0.201 204.055939 1.577 205.065308 0.166 206.059128 1.055 210.066467 0.16 212.082352 0.923 218.058563 0.087 219.067017 1.596 220.074783 6.397 221.069839 0.147 221.08255 24.093 221.092056 0.077 221.095139 0.176 248.92894 0.203 249.027542 0.711 249.041962 0.606 249.065628 1.475 249.088837 100.0 249.150024 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010142706 PEPMASS=249.088 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=MCE-DRUG NAME=Topiroxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142706 SCANS=12982 46.995144 0.202 51.022999 0.194 52.030872 0.282 54.033863 0.178 55.054241 0.245 57.934738 0.333 61.010601 0.344 62.018444 0.561 62.269939 0.184 62.273937 0.269 63.022659 0.211 65.038528 6.224 66.033981 0.193 78.033768 1.489 79.041588 4.721 90.033798 0.501 92.049423 4.727 92.900291 0.305 93.044716 0.716 93.057259 1.374 96.044312 0.444 104.049652 0.176 105.044716 5.112 111.031311 0.344 115.054184 0.181 116.049248 0.158 117.044731 0.757 118.052605 1.284 120.055664 5.21 122.941483 0.215 129.04538 0.191 135.055252 0.477 137.928055 1.107 138.935806 0.241 140.049591 7.742 142.039886 0.281 142.052628 0.228 142.065216 0.206 143.060532 0.235 144.055893 0.228 152.951416 0.251 154.052719 0.442 155.06105 0.157 155.891647 0.77 156.067291 0.184 158.060226 0.512 159.007019 0.209 159.055481 0.322 160.050598 0.718 165.044479 0.166 166.052673 0.96 167.048141 0.219 167.060638 13.316 168.055435 0.414 168.068909 0.493 169.076416 0.351 170.916473 2.831 171.055695 0.323 173.525604 0.225 173.902359 1.0 177.044601 0.237 180.055908 0.409 181.063751 1.294 185.071259 2.674 188.926712 2.793 192.056107 0.323 193.063782 7.387 194.071625 22.427 195.055054 0.156 195.07991 0.201 204.056061 1.577 205.065308 0.166 206.059158 1.055 212.082367 0.923 219.0672 1.444 220.074966 4.559 221.082764 16.666 248.92894 0.203 249.027542 0.711 249.041962 0.606 249.065628 1.475 249.088837 100.0 249.150024 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010142707 PEPMASS=249.088 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=MCE-DRUG NAME=Topiroxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142707 SCANS=12983 46.995144 0.899 51.022999 0.863 52.030872 1.255 54.033863 0.795 55.054241 1.094 57.934738 1.484 61.010601 1.532 62.018444 2.502 63.022659 0.941 65.038528 27.75 66.033981 0.86 78.033768 6.638 79.041588 21.049999 90.033798 2.232 92.049423 21.075001 92.900291 1.36 93.044716 3.193 93.057259 6.128 96.044312 1.978 104.049652 0.784 105.044716 22.794001 111.031311 1.533 115.054184 0.806 116.049248 0.705 117.044731 3.376 118.052605 5.725 120.055664 23.229 122.941483 0.958 129.04538 0.853 135.055252 2.128 137.928055 4.935 138.935806 1.073 140.049591 34.52 142.039886 1.251 142.052628 1.016 142.065216 0.92 143.060532 1.048 144.055893 1.015 152.951416 1.12 154.052719 1.971 155.06105 0.699 155.891647 3.435 156.067291 0.819 158.060226 2.281 159.007019 0.93 159.055481 1.435 160.050598 3.201 165.044479 0.741 166.052673 4.279 167.048141 0.976 167.060638 59.374001 168.055435 1.848 168.068909 2.2 169.076416 1.566 170.91568 1.109 171.055695 1.44 173.525604 1.002 173.902359 4.459 177.044601 1.057 180.055908 1.825 181.063751 5.771 185.071259 11.923 188.926376 1.069 192.056107 1.442 193.063782 32.936001 194.071625 100.0 195.055054 0.696 195.07991 0.896 204.056061 7.033 205.065308 0.739 206.059158 4.703 212.082367 4.115 219.0672 6.44 220.074966 20.326 221.082764 74.309998 249.088882 13.547 END IONS BEGIN IONS TITLE=CCMSLIB00010142708 PEPMASS=249.088 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=MCE-DRUG NAME=Topiroxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142708 SCANS=12984 62.269939 0.184 62.273937 0.269 170.91655 2.831 188.926743 2.793 194.071259 0.317 221.082748 1.659 248.92894 0.203 249.027542 0.711 249.041962 0.606 249.065628 1.475 249.088837 100.0 249.150024 0.568 END IONS BEGIN IONS TITLE=CCMSLIB00010142709 PEPMASS=249.088 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=MCE-DRUG NAME=Topiroxostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142709 SCANS=12985 51.02298 0.863 52.030746 0.757 54.033764 0.721 55.054066 0.863 57.934589 1.484 61.010418 1.532 62.018276 2.502 63.022659 0.941 65.038368 27.711 78.0336 6.638 79.041435 21.049999 90.033524 1.565 92.049217 21.075001 92.90023 1.36 93.04454 2.582 93.057068 6.128 96.044159 1.978 104.049423 0.781 105.044533 22.794001 111.03109 1.533 115.054184 0.806 116.049248 0.705 117.044472 3.376 118.052437 5.685 120.055489 23.229 135.055115 2.128 137.927887 4.935 138.93544 1.073 140.049393 33.255001 142.039658 1.251 142.052368 1.016 142.064957 0.832 143.060455 1.048 144.055847 0.943 152.95137 1.077 154.052505 1.645 155.06105 0.699 155.891586 2.79 156.067291 0.819 158.059921 2.281 159.006958 0.93 159.055344 1.435 160.0504 3.201 165.044479 0.741 166.05246 4.21 167.060471 59.372002 168.055267 1.848 168.068726 2.05 169.076187 1.566 170.915619 1.109 171.055496 1.212 173.525604 1.002 173.902191 4.459 177.044601 1.057 180.05603 1.276 181.063583 5.771 185.071106 10.83 188.926376 1.069 192.055923 1.442 193.063614 32.936001 194.071472 100.0 195.055054 0.696 204.055862 6.76 205.065308 0.739 206.05899 4.703 212.082321 4.092 219.067123 6.44 220.074875 20.299 221.082672 74.309998 249.088852 13.547 END IONS BEGIN IONS TITLE=CCMSLIB00010142710 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142710 SCANS=12986 41.038647 0.665 42.033916 0.27 43.029144 1.559 43.041752 0.148 47.77549 0.218 51.022972 0.14 52.018223 0.085 53.013504 0.12 53.038586 0.126 54.021275 1.312 54.033886 0.102 55.029121 1.413 56.036919 0.371 56.049492 0.673 57.044796 0.045 57.057327 0.105 58.065128 8.158 65.013435 0.534 66.021233 0.602 66.033844 0.084 67.029068 0.477 67.041695 0.059 67.054054 1.058 68.0243 0.593 68.036942 0.042 68.049454 0.47 69.044777 0.065 77.038399 0.537 78.033844 0.295 79.016464 0.107 79.029037 0.113 79.054016 7.746 79.059402 0.136 79.06205 0.125 80.024315 1.903 80.049454 0.216 81.03212 0.57 81.044716 0.188 82.039986 1.506 82.05265 0.058 83.047829 0.063 83.060287 0.514 84.055641 0.119 92.024323 1.958 93.032143 0.106 93.044716 0.368 94.039986 0.532 95.048965 1.486 95.060379 0.846 96.043938 0.179 96.055641 0.143 97.064728 0.18 105.044708 0.895 106.027336 0.221 106.039993 0.228 107.035225 8.853 107.039482 0.06 107.047714 0.124 107.06031 0.057 108.04303 5.992 108.055626 0.598 109.050873 7.713 110.034958 0.096 112.050583 0.059 119.035217 0.368 120.043098 0.105 120.055626 0.625 121.050858 0.294 122.071289 1.088 123.05397 0.505 130.039978 0.108 132.055664 0.648 133.03833 1.753 133.050873 0.197 133.063477 0.165 134.040207 0.114 134.046127 17.895 134.048416 0.239 134.052109 0.145 134.058685 0.414 135.053955 0.333 136.061829 0.84 137.045792 0.919 137.082062 0.095 146.046158 0.124 147.066528 1.348 148.061783 0.262 148.074371 0.056 149.069656 0.276 149.082214 3.546 149.698685 0.056 149.702225 0.103 149.706955 0.101 149.711044 0.126 149.713547 0.171 149.717346 0.221 149.720627 0.133 149.728424 0.146 150.0578 0.1 150.06488 19.885 150.071991 0.118 150.077255 0.598 151.072708 0.705 157.050858 0.106 159.054077 0.098 162.077484 0.11 163.072784 1.123 164.093185 2.046 165.077057 0.09 172.061844 0.066 173.069794 0.189 173.522186 0.073 173.524155 0.266 174.068634 0.089 174.077576 14.049 174.086319 0.094 175.061539 0.191 175.072861 1.273 176.080704 0.225 189.088455 0.072 191.063782 0.289 191.084976 0.107 191.090775 0.256 191.093628 0.533 191.095856 0.436 191.104034 100.0 191.112045 0.559 191.114227 0.644 191.117172 0.192 191.120178 0.174 191.135941 0.184 191.145096 0.277 287.133148 0.125 287.162445 14.462 END IONS BEGIN IONS TITLE=CCMSLIB00010142711 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142711 SCANS=12987 41.03857 0.552 51.022972 0.331 53.038475 0.299 56.049309 0.343 58.064991 6.532 67.054054 2.501 77.038399 1.269 79.054016 18.305 79.059402 0.322 79.06205 0.296 83.059952 0.33 95.048965 3.512 97.06472 0.426 105.044647 0.909 107.035049 0.656 108.042854 0.638 108.05558 0.34 109.050758 4.825 122.071274 0.919 132.055588 0.342 134.046112 8.907 136.061874 0.79 137.045624 0.688 147.066559 1.329 149.082214 2.988 150.064865 21.121 150.076691 0.668 151.072815 0.728 163.07283 1.258 164.09317 2.299 173.523361 0.324 174.077682 12.797 175.073395 0.366 191.063782 0.683 191.104126 100.0 191.135941 0.434 191.145096 0.654 287.133148 0.295 287.162445 34.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010142712 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142712 SCANS=12988 41.03857 2.613 51.022972 1.567 53.038475 1.414 56.049309 1.624 58.064987 30.927 67.054047 11.841 77.038399 6.006 79.054024 86.667 79.059402 1.526 79.06205 1.402 83.059952 1.561 95.048965 16.628 97.064636 2.017 105.044647 4.303 107.035049 3.105 108.042854 3.02 108.05558 1.611 109.050758 22.843 122.071274 4.351 132.055588 1.621 134.046112 42.169998 136.061874 3.74 137.045624 3.258 147.066559 6.29 149.082214 14.149 150.064865 100.0 150.076691 3.163 151.072815 3.446 163.07283 5.956 164.093185 10.887 173.523254 1.535 174.077682 60.591 175.073395 1.734 191.104187 91.333 END IONS BEGIN IONS TITLE=CCMSLIB00010142713 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142713 SCANS=12989 58.065033 0.296 67.054077 0.421 79.053993 6.696 97.064835 0.309 150.064835 1.967 164.093124 0.487 174.077759 1.061 191.063812 0.683 191.104095 100.0 191.136261 0.434 191.14502 0.654 287.162506 6.947 END IONS BEGIN IONS TITLE=CCMSLIB00010142714 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142714 SCANS=12990 79.054024 2.325 150.064865 0.486 173.523468 0.424 191.063736 0.661 191.104156 100.0 191.135452 0.411 191.145187 0.711 287.133148 0.416 287.162415 48.199001 END IONS BEGIN IONS TITLE=CCMSLIB00010142715 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142715 SCANS=12991 41.03857 2.613 51.022972 1.567 53.038475 1.414 56.049309 1.624 58.064987 30.927 67.054054 11.841 77.038399 6.006 79.054024 86.667 79.059402 1.526 79.06205 1.402 83.059952 1.561 95.048973 16.628 97.064636 2.017 105.044647 4.303 107.035049 3.105 108.042854 3.02 108.05558 1.611 109.050766 22.843 122.071274 4.351 132.055588 1.621 134.046112 42.169998 136.061874 3.74 137.045624 3.258 147.066559 6.29 149.082245 14.149 150.064865 100.0 150.076691 3.163 151.072815 3.446 163.072876 5.956 164.093201 10.887 173.523254 1.535 174.077682 60.591 175.073395 1.734 191.104187 91.333 END IONS BEGIN IONS TITLE=CCMSLIB00010142716 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142716 SCANS=12992 58.065033 0.296 67.054077 0.421 79.054008 6.696 97.064835 0.309 150.064835 1.967 164.093124 0.487 174.077713 1.061 191.063812 0.683 191.10408 100.0 191.136261 0.434 191.14502 0.654 287.162476 6.947 END IONS BEGIN IONS TITLE=CCMSLIB00010142717 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=abacavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 INCHIAUX=MCGSCOLBFJQGHM-SCZZXKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142717 SCANS=12993 79.054024 2.325 150.064865 0.486 191.063736 0.661 191.104141 100.0 191.135452 0.411 191.145187 0.711 287.133148 0.416 287.162476 48.199001 END IONS BEGIN IONS TITLE=CCMSLIB00010142718 PEPMASS=397.169 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=MCE-DRUG NAME=Mirabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 INCHIAUX=PBAPPPCECJKMCM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142718 SCANS=12994 44.979404 1.172 51.022987 3.001 65.038559 3.759 66.046394 1.727 69.04467 1.304 70.994881 4.791 75.022888 0.871 77.038536 10.153 78.046371 1.64 86.005806 2.639 91.054169 6.69 92.049423 1.243 93.057274 14.063 93.069824 2.316 94.065079 3.212 95.04911 10.291 103.054146 14.826 104.062035 1.301 105.044708 1.389 105.069801 1.187 113.016693 63.591 113.01918 1.092 115.032387 6.943 118.065079 8.139 119.049118 1.214 119.072884 2.238 119.085411 12.654 120.080696 84.622002 128.049393 16.816999 141.011673 21.111 146.060013 100.0 149.715088 6.996 149.717957 3.135 173.522644 2.953 173.525894 2.64 173.531448 1.918 181.07608 1.761 182.083954 7.528 215.063965 8.797 239.154343 11.369 242.074966 3.186 243.058807 2.36 260.085175 48.598 265.13382 3.1 361.146942 1.093 362.132385 1.406 379.158722 38.473999 397.169647 7.145 END IONS BEGIN IONS TITLE=CCMSLIB00010142719 PEPMASS=397.169 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=MCE-DRUG NAME=Mirabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 INCHIAUX=PBAPPPCECJKMCM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142719 SCANS=12995 70.994705 3.7 91.054039 3.36 103.053963 3.65 113.016632 77.839996 115.032402 5.899 118.065048 7.354 119.085281 12.725 120.080635 100.0 128.049271 16.167 141.011658 10.98 146.059952 95.18 173.522263 3.02 173.531448 2.549 239.154312 15.114 260.085052 64.605003 265.133911 4.121 379.158661 51.146 397.169647 9.499 END IONS BEGIN IONS TITLE=CCMSLIB00010142720 PEPMASS=397.169 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=MCE-DRUG NAME=Mirabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 INCHIAUX=PBAPPPCECJKMCM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142720 SCANS=12996 113.01712 6.705 115.032433 5.298 119.085411 19.697001 120.080742 20.823 141.011841 7.337 146.059982 29.452999 173.522263 4.675 239.154327 23.393999 260.085175 100.0 265.133911 6.378 379.158722 79.167999 397.169586 6.035 END IONS BEGIN IONS TITLE=CCMSLIB00010142721 PEPMASS=397.169 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=MCE-DRUG NAME=Mirabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 INCHIAUX=PBAPPPCECJKMCM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142721 SCANS=12997 70.994705 3.7 91.054039 3.36 103.053963 3.65 113.016602 77.839996 115.032379 5.899 118.065048 7.354 119.085457 8.023 120.08062 100.0 128.049271 16.167 141.011581 10.98 146.059952 95.18 END IONS BEGIN IONS TITLE=CCMSLIB00010142722 PEPMASS=397.169 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=MCE-DRUG NAME=Mirabegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 INCHIAUX=PBAPPPCECJKMCM-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142722 SCANS=12998 119.084915 21.549 173.531448 6.772 239.154236 10.732 260.084656 55.514999 379.158569 100.0 397.169678 25.232 END IONS BEGIN IONS TITLE=CCMSLIB00010142723 PEPMASS=448.117 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=MCE-DRUG NAME=ampiroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12 INCHI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) INCHIAUX=LSNWBKACGXCGAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142723 SCANS=12999 42.033741 0.921 44.049427 1.929 44.979401 0.741 45.033485 11.96 50.015152 3.102 51.022968 15.24 52.01823 0.662 53.038612 1.19 58.028625 0.493 64.030746 0.59 65.038589 1.668 66.046394 3.726 67.041626 0.759 70.064949 0.666 73.010574 0.236 73.064735 1.425 76.030739 2.374 77.038551 0.301 78.033806 16.429001 80.049492 0.275 81.033463 0.314 85.010628 1.232 92.02565 0.794 94.041306 0.836 94.052437 1.542 94.065079 2.028 94.995064 0.397 95.049133 0.514 95.060318 100.0 95.063087 0.741 95.066597 1.792 95.071297 1.257 95.074333 0.913 96.044334 25.65 96.047134 0.334 97.010612 3.541 104.025642 8.924 104.049438 0.398 105.033409 0.834 105.044617 8.665 107.060272 1.313 109.010628 1.399 110.059959 1.036 113.005493 2.29 118.065414 0.397 119.060364 0.836 120.020546 0.524 121.028381 1.196 121.039604 58.053001 121.047813 0.909 121.049934 0.473 121.055107 0.612 121.059959 0.441 121.075989 52.201 121.081223 0.257 121.08432 0.858 122.989876 0.407 123.055176 4.828 123.091637 24.021 123.094162 0.345 125.00544 0.642 135.055359 0.764 136.087051 1.063 137.005798 1.338 141.000549 1.466 146.059967 1.02 146.07135 1.488 148.022049 0.56 148.050583 3.095 149.058319 1.123 149.070953 1.782 149.713943 0.78 149.717041 0.869 151.992661 0.78 153.00058 4.583 162.066193 2.826 163.074066 2.679 164.016678 1.388 164.081894 21.021 164.094193 0.313 164.098648 0.336 167.081604 0.439 168.995499 38.945999 169.003952 0.286 173.522156 0.52 173.524796 0.669 173.527252 0.725 173.530914 0.411 181.031265 0.394 182.027313 1.155 190.097519 0.516 191.040497 0.454 192.113174 8.039 192.13327 0.42 194.026794 0.761 197.026642 23.341999 210.022415 7.154 211.107941 0.645 225.049011 0.622 266.04837 0.392 296.049042 0.429 314.059204 3.921 332.069824 45.964001 358.035004 0.338 358.085144 15.489 360.100952 4.362 448.116241 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010142724 PEPMASS=448.117 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=MCE-DRUG NAME=ampiroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12 INCHI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) INCHIAUX=LSNWBKACGXCGAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142724 SCANS=13000 42.033741 0.921 44.049427 1.929 45.033485 11.96 51.022865 0.965 58.028625 0.493 65.038673 0.361 70.064949 0.666 73.064735 1.425 78.033699 2.65 94.052391 1.542 94.064949 1.423 95.060265 100.0 95.066597 1.792 95.071297 1.257 95.074333 0.913 96.044212 21.957001 97.010559 1.064 104.025696 0.512 104.049438 0.398 105.033318 0.731 105.044617 8.665 107.060272 1.313 109.010628 1.399 110.059959 1.036 113.005234 0.451 118.065414 0.397 119.060333 0.836 121.039566 58.053001 121.047813 0.909 121.049934 0.473 121.055107 0.612 121.059959 0.441 121.075958 52.201 121.08432 0.858 123.055176 4.828 123.091614 18.452999 125.005424 0.642 135.055359 0.764 136.087051 1.063 137.005798 1.338 141.000641 0.828 146.059967 1.02 146.07135 1.488 148.022049 0.56 148.050583 3.095 149.058319 1.123 149.070953 1.782 153.00058 4.583 162.066208 2.826 163.074051 2.679 164.016678 1.388 164.081863 21.021 164.094193 0.313 164.098648 0.336 167.081604 0.439 168.995529 26.677999 173.527374 0.725 173.530914 0.411 181.031265 0.394 182.027313 1.155 190.097519 0.516 191.040497 0.454 192.113174 8.039 192.13327 0.42 194.026688 0.761 197.026627 23.341999 210.022415 7.154 211.107941 0.645 225.049011 0.622 266.04837 0.392 296.049042 0.429 314.059204 3.921 332.069763 45.964001 358.035004 0.338 358.085144 15.489 360.100952 4.362 448.116241 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010142725 PEPMASS=448.117 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=MCE-DRUG NAME=ampiroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12 INCHI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) INCHIAUX=LSNWBKACGXCGAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142725 SCANS=13001 42.033741 0.921 44.049427 1.929 45.033432 11.96 51.022865 0.965 58.028625 0.493 65.038673 0.361 70.064949 0.666 78.033699 2.65 94.052391 1.542 94.064949 1.423 95.060226 100.0 95.066696 1.792 95.071266 1.257 95.074265 0.913 96.044212 21.957001 97.010559 1.064 104.025696 0.512 104.049438 0.398 105.033318 0.731 105.044617 8.665 107.060272 1.313 109.010628 1.399 110.059959 1.036 113.005234 0.451 118.065414 0.397 119.060333 0.836 121.039574 58.053001 121.047821 0.909 121.055107 0.612 121.059959 0.441 121.075958 52.201 121.08432 0.858 123.055176 4.828 123.091644 10.67 125.005424 0.642 135.055359 0.764 136.087051 1.063 137.005798 1.338 141.000641 0.828 146.059967 1.02 146.071564 1.198 148.022049 0.56 148.050583 3.095 149.058319 1.123 149.071075 0.996 153.000565 4.583 162.066208 0.579 163.074249 1.738 164.016678 1.388 164.082031 5.308 168.995575 26.677999 173.528076 0.725 182.027313 1.155 191.040497 0.454 210.022522 7.154 225.049011 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010142726 PEPMASS=448.117 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=MCE-DRUG NAME=ampiroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12 INCHI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) INCHIAUX=LSNWBKACGXCGAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142726 SCANS=13002 45.033554 9.529 73.064743 3.101 95.060326 77.306999 121.039589 26.018999 121.075989 44.542 123.091637 37.915001 149.070923 2.346 162.066284 4.63 163.07402 4.321 164.081879 22.59 167.082367 0.895 168.995392 5.664 173.530914 0.894 181.031265 0.858 192.113235 17.49 197.026688 45.987999 210.022247 1.415 211.108093 1.404 314.059204 5.35 332.069824 100.0 358.085205 33.698002 360.100983 9.489 448.116241 2.131 END IONS BEGIN IONS TITLE=CCMSLIB00010142727 PEPMASS=448.117 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=MCE-DRUG NAME=ampiroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12 INCHI=InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) INCHIAUX=LSNWBKACGXCGAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142727 SCANS=13003 45.031441 0.491 45.033539 9.264 73.06472 2.066 95.06028 100.0 95.066452 1.84 95.071342 1.003 95.07444 0.919 96.044266 0.449 121.039536 37.152 121.047783 0.537 121.049934 0.702 121.075935 54.445 123.091568 27.353001 146.071167 2.206 149.070892 2.642 153.000793 0.454 162.066162 4.189 163.073959 3.971 164.081802 31.16 164.094193 0.464 164.098648 0.499 167.080902 0.651 168.995438 10.243 173.526596 0.969 181.031265 0.57 190.097519 0.765 192.113113 11.002 192.13327 0.623 194.026688 1.128 197.026581 34.599998 210.02211 3.34 211.107758 0.861 266.04837 0.581 296.049042 0.635 314.059204 5.812 332.069702 43.415001 358.035004 0.501 358.085083 14.867 360.10083 2.495 END IONS BEGIN IONS TITLE=CCMSLIB00010142728 PEPMASS=455.112 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=MCE-DRUG NAME=Tivozanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)ccnc2c1 INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142728 SCANS=13004 44.049534 0.81 72.044373 0.433 90.046364 0.68 99.055069 2.694 116.049385 0.496 117.057281 2.352 118.065193 0.655 123.994797 2.03 128.049576 1.308 130.06517 0.344 132.044495 0.667 133.0522 1.212 134.060165 1.232 139.989761 0.563 143.036606 0.321 144.044434 1.308 145.052246 10.167 146.060135 1.684 149.047379 0.334 149.704681 0.534 149.71347 0.509 149.71579 2.412 149.718063 1.039 149.721298 0.713 149.729584 0.459 156.044403 1.094 159.068008 0.829 160.039398 0.863 161.047211 1.635 162.055115 5.078 167.984848 1.059 172.039383 1.575 173.047318 11.408 173.520538 1.211 173.524139 1.273 173.526855 0.591 173.529938 1.064 174.055267 1.722 188.034424 1.12 189.041885 1.677 189.078354 7.229 190.049866 15.646 193.076218 0.413 204.065918 0.845 205.076447 0.418 207.068008 0.789 214.041855 0.554 221.070923 3.217 222.078918 0.604 232.063263 0.494 233.071136 0.463 239.089127 3.21 240.021255 0.593 241.029327 0.337 247.050476 2.563 248.058334 2.217 249.066071 2.31 250.073929 1.018 255.032166 2.325 256.039917 0.479 260.058197 0.329 261.066162 1.121 271.027161 0.609 276.053314 0.58 277.061066 1.441 278.06897 0.707 279.032257 0.349 283.027313 3.756 284.035126 2.938 285.04306 2.093 289.061371 0.414 295.027344 2.714 296.035126 4.064 297.042877 0.668 305.055908 0.529 311.022003 2.939 312.029968 2.79 313.03772 21.466999 314.045319 0.435 315.053436 1.765 323.022247 0.59 324.029816 0.615 325.037903 0.368 329.069305 0.451 331.084381 8.46 339.016663 0.915 341.032379 41.790001 342.040192 9.946 357.063538 100.0 357.089264 0.669 358.067047 0.435 455.111877 22.927 END IONS BEGIN IONS TITLE=CCMSLIB00010142729 PEPMASS=455.112 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=MCE-DRUG NAME=Tivozanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)ccnc2c1 INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142729 SCANS=13005 99.054863 3.312 162.055496 0.982 173.519913 1.489 173.529938 1.308 189.04129 2.061 189.077866 4.721 190.0495 10.589 221.069107 0.91 239.088989 3.946 296.035065 2.547 312.030029 3.311 313.037781 16.91 315.053436 2.169 331.084442 7.348 341.032623 31.138 342.040222 8.871 357.063629 100.0 455.111877 28.181999 END IONS BEGIN IONS TITLE=CCMSLIB00010142730 PEPMASS=455.112 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=MCE-DRUG NAME=Tivozanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)ccnc2c1 INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142730 SCANS=13006 99.054787 3.535 162.055496 2.218 173.519913 3.363 189.04129 4.655 189.077866 10.662 190.0495 23.916 221.069107 2.055 296.035065 5.752 312.030029 7.478 313.037781 38.193001 315.053436 4.9 331.084137 4.434 341.032623 70.325996 342.040222 20.035999 357.06366 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142731 PEPMASS=455.112 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=MCE-DRUG NAME=Tivozanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)ccnc2c1 INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142731 SCANS=13007 99.054871 3.312 173.529099 1.308 239.088745 3.039 331.084534 7.348 357.063568 100.0 455.111755 3.355 END IONS BEGIN IONS TITLE=CCMSLIB00010142732 PEPMASS=455.112 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=MCE-DRUG NAME=Tivozanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)ccnc2c1 INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142732 SCANS=13008 99.054916 3.749 173.530945 2.326 239.089188 8.517 331.084473 9.009 357.063721 100.0 455.111908 60.826 END IONS BEGIN IONS TITLE=CCMSLIB00010142733 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142733 SCANS=13009 41.038689 0.385 42.03392 0.858 43.017944 0.23 46.519489 0.212 48.001179 0.196 50.01516 0.863 51.004139 2.913 51.022972 3.143 52.018227 0.442 52.030796 0.841 53.038635 6.957 54.033882 4.134 55.054295 0.268 56.049522 0.415 57.013527 0.821 57.033592 0.257 59.029202 0.331 64.018181 7.311 65.038612 0.484 66.033829 12.369 67.029076 0.374 67.041656 0.582 67.054237 1.659 68.005707 0.244 68.049416 0.799 68.994652 19.580999 69.013489 25.959999 69.044708 0.696 70.065079 1.282 75.004089 25.944 75.006561 0.299 75.022949 0.28 76.018158 0.361 77.019646 0.226 77.038551 2.628 78.033821 2.299 79.041618 1.821 79.05423 0.465 80.049492 2.066 81.044739 7.788 82.028717 0.657 82.065063 0.502 83.072975 0.189 87.00412 0.253 88.011887 0.643 88.018227 0.381 89.038643 0.176 90.014969 0.616 90.033775 0.194 91.02903 0.868 91.054298 0.673 92.036911 0.307 92.994659 1.162 93.044716 7.734 93.057335 0.511 94.008751 0.474 94.039978 0.324 94.065132 13.093 95.016533 0.272 95.049118 1.638 95.060394 1.764 95.072968 4.814 96.044395 1.393 98.060074 0.197 99.004089 0.373 99.999481 0.188 102.033813 0.196 103.029007 0.19 103.041626 0.51 104.049446 9.184 104.051559 0.193 105.044724 22.243999 106.065231 0.317 107.060303 0.398 108.08078 1.391 112.01828 0.261 114.015015 8.769 114.033844 0.498 116.994659 0.476 117.044739 0.344 117.057335 0.235 118.03997 13.264 118.042046 0.289 118.052551 1.085 118.065193 0.538 119.010307 1.24 119.047882 0.529 119.06044 0.275 120.04435 0.241 121.039742 0.226 122.003693 0.764 124.01947 0.297 129.044739 1.276 130.039963 0.362 130.052567 1.472 131.060379 17.57 132.025574 13.145 132.028534 0.203 132.055634 8.434 133.076096 2.593 134.07132 1.267 134.096649 0.32 135.055252 0.261 135.091721 15.815 135.094116 0.207 135.103668 0.385 136.050537 0.401 137.000961 6.257 137.996231 0.578 139.02916 1.323 141.044678 0.378 142.01001 1.048 142.029938 0.384 142.039963 0.659 142.052643 0.289 143.047897 0.669 144.00563 2.691 144.055649 2.053 145.07605 0.255 149.704865 0.34 149.706924 0.182 149.71228 0.567 149.715775 1.003 149.718781 0.649 149.721283 0.231 149.72522 0.418 149.730988 0.181 150.066254 1.07 156.055695 0.874 157.063492 10.541 158.058807 0.948 158.07135 9.842 159.055374 0.56 159.066589 29.077999 160.020584 1.791 160.050507 0.272 161.107483 3.587 162.016235 3.879 164.011887 45.179001 164.020035 0.309 166.027618 1.015 166.04007 0.945 168.055801 0.421 169.051071 1.161 170.058823 0.325 170.071365 0.425 171.067032 0.512 173.521942 0.874 173.524658 0.906 173.527283 0.213 173.529434 0.647 173.532715 0.524 180.055817 0.446 182.022491 0.585 182.058884 0.68 182.07135 0.184 183.066696 1.62 184.05072 0.762 184.06192 0.306 184.074493 0.459 185.045959 0.24 185.069992 0.31 185.082291 0.934 186.065079 0.259 186.067673 0.538 186.077545 95.439003 186.087341 0.706 191.993378 0.293 191.996552 0.69 191.998764 0.731 192.006851 100.0 192.014954 0.192 192.017212 0.675 192.020203 0.291 193.051086 3.286 195.066788 0.437 196.061859 0.476 196.074615 0.277 197.082397 2.414 198.077835 0.492 205.038818 0.226 207.066696 0.391 210.077759 6.063 211.061859 0.445 211.085541 0.706 221.033707 3.21 224.09343 2.121 234.077652 0.636 235.049255 1.207 251.088745 0.585 251.091766 0.388 251.104172 81.182999 251.116455 0.346 251.119553 0.517 251.134781 0.407 263.104462 0.512 273.065308 0.908 275.045959 0.401 275.062927 0.337 275.080597 49.157001 275.098145 0.358 554.205444 4.033 END IONS BEGIN IONS TITLE=CCMSLIB00010142734 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142734 SCANS=13010 66.033836 2.128 67.054207 1.473 68.049301 1.12 70.065071 2.861 81.044647 2.151 82.065025 1.12 93.044685 2.133 94.065147 5.246 95.060402 3.939 95.072975 1.377 107.060204 0.888 108.080704 0.956 131.060364 1.083 133.076172 1.962 135.091721 22.607 135.103668 0.859 158.071411 1.307 159.066711 8.23 161.107483 8.008 164.01207 1.741 171.067261 1.142 173.521118 1.691 173.52388 0.984 173.529434 1.445 173.532715 1.17 186.077682 77.569 192.006973 100.0 197.082718 1.383 198.077835 1.098 210.077942 4.486 221.033829 5.85 224.093903 1.307 235.049255 2.695 251.104385 48.115002 251.134781 0.909 263.104462 1.142 273.065308 2.028 275.045959 0.896 275.080688 41.806999 554.205444 9.005 END IONS BEGIN IONS TITLE=CCMSLIB00010142735 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142735 SCANS=13011 66.033836 2.128 67.054207 1.473 68.049301 1.12 70.065041 2.861 81.044632 2.151 82.065025 1.12 93.044685 2.133 94.065132 5.246 95.06041 3.725 95.073135 1.377 108.080704 0.956 131.060364 1.083 133.075974 1.962 135.09169 9.066 158.071411 1.307 159.066681 8.23 161.107529 2.442 164.01207 1.741 171.067261 1.142 173.52388 0.984 173.529434 1.445 186.077744 77.569 192.007004 100.0 197.082718 1.383 198.078049 1.029 210.077972 4.486 221.03389 5.85 224.093903 1.307 235.04953 1.708 251.104584 37.143002 275.081055 11.907 END IONS BEGIN IONS TITLE=CCMSLIB00010142737 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142737 SCANS=13013 70.065102 4.235 81.044678 1.706 94.065186 3.343 95.060387 6.069 95.072784 1.756 107.060204 1.368 133.076431 2.289 135.091736 34.832001 135.103668 1.323 159.066925 1.739 161.107468 12.339 173.52063 2.606 173.532715 1.803 186.077621 100.0 192.006866 55.351002 198.077637 1.691 210.077774 1.369 221.033722 5.59 235.049072 4.153 251.104218 74.133003 251.134781 1.401 263.104462 1.76 273.065308 3.125 275.045959 1.381 275.080566 64.414001 554.204285 1.391 END IONS BEGIN IONS TITLE=CCMSLIB00010142738 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142738 SCANS=13014 66.03392 2.262 67.054276 1.886 70.065079 2.474 81.044754 1.75 93.044746 2.382 94.0653 3.963 95.060379 2.828 95.073486 1.652 133.075867 1.603 135.091705 6.828 158.07132 1.747 159.066727 7.633 161.10759 1.794 164.011902 1.859 173.52388 1.71 186.077789 74.012001 192.007034 100.0 210.077988 4.076 221.033829 5.344 235.049377 1.856 251.104568 38.624001 275.081055 12.848 END IONS BEGIN IONS TITLE=CCMSLIB00010142740 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142740 SCANS=13016 70.065117 4.844 81.044579 2.437 94.065216 3.752 95.060455 6.123 133.076752 2.75 135.091782 31.413 159.066986 2.956 161.107544 11.06 173.532715 3.065 186.077713 100.0 192.006989 60.827 221.033661 5.817 235.04924 3.149 251.10437 81.929001 251.134781 2.382 273.066071 3.242 275.045959 2.347 275.080719 73.557999 END IONS BEGIN IONS TITLE=CCMSLIB00010142741 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142741 SCANS=13017 41.038631 1.553 44.049526 0.832 51.022976 1.136 53.038597 1.52 55.054276 0.799 56.049503 0.836 57.069832 13.133 61.039665 0.395 65.038513 11.556 68.049217 2.532 71.048958 9.141 72.08065 3.285 74.096436 0.85 75.022942 0.451 77.038528 0.898 78.046364 0.729 80.049362 3.483 84.080673 1.712 85.039497 0.745 86.023582 0.776 86.096336 15.044 91.054153 16.375999 92.049294 56.271999 92.055481 0.871 95.049095 2.386 97.039558 0.865 98.096344 0.819 100.112007 0.793 102.046379 1.242 103.054062 1.785 105.069756 1.681 108.044228 67.166 110.059883 12.461 115.054245 0.472 117.069862 0.695 120.055412 2.28 120.080696 8.581 126.046242 0.659 127.054199 1.984 128.049423 1.777 128.061996 20.202 129.069824 39.578999 129.072174 0.49 131.085541 9.827 141.10231 0.474 144.080612 1.412 145.064651 2.801 146.059921 3.056 146.096436 5.033 149.715897 2.982 149.718246 0.529 153.102295 0.588 155.060379 1.388 155.996307 0.885 156.003815 0.761 156.011368 100.0 172.075684 2.576 173.522095 1.66 173.52475 1.891 173.528992 0.912 176.143555 0.306 189.102356 25.958 200.143524 1.645 202.159256 9.229 229.10228 0.888 234.112701 2.311 241.100784 12.753 245.1651 76.737 255.116013 1.208 260.128906 0.812 261.159912 14.227 263.175415 1.152 357.163177 0.88 374.189178 0.762 400.168488 1.417 418.179413 26.740999 488.221161 1.912 498.143677 0.913 END IONS BEGIN IONS TITLE=CCMSLIB00010142742 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142742 SCANS=13018 57.069683 6.708 65.038368 15.059 68.049217 3.299 71.048958 11.912 72.080421 2.372 80.049171 3.562 84.080551 1.664 85.039459 0.971 86.096207 16.032 91.054016 6.371 92.049217 73.331001 92.055481 1.135 98.09626 1.067 100.111946 1.024 103.053772 1.168 105.069611 1.203 108.044189 87.527 110.059853 16.239 120.055412 2.971 120.080643 11.182 128.061813 2.493 129.069778 35.304001 131.085556 6.766 144.080536 1.84 146.059845 3.983 146.09642 6.559 155.996307 1.154 156.011459 66.671997 172.075195 1.118 173.521576 2.163 173.525452 2.464 173.528992 1.189 189.10257 8.294 200.14357 1.336 202.159409 6.909 229.10228 1.157 234.112701 3.012 241.100784 16.618999 245.165176 100.0 255.116013 1.574 260.128906 1.058 261.159943 18.540001 357.163177 1.147 374.188873 0.993 400.168488 1.847 418.179382 34.847 488.221161 2.492 498.143677 1.189 END IONS BEGIN IONS TITLE=CCMSLIB00010142743 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142743 SCANS=13019 71.049164 2.441 86.096458 2.169 120.080971 1.428 146.096588 1.522 156.011566 42.057999 173.528992 1.189 189.1026 4.158 202.159393 3.083 229.10228 1.157 234.112778 3.012 241.100998 16.618999 245.165405 100.0 255.116745 1.574 261.160217 18.540001 357.162933 1.034 374.188873 0.993 400.167419 1.847 418.180145 19.962999 END IONS BEGIN IONS TITLE=CCMSLIB00010142744 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142744 SCANS=13020 57.069683 7.664 65.038368 17.205 68.049217 3.769 71.048912 13.61 72.080421 2.71 80.049171 4.069 84.080551 1.901 85.039459 1.109 86.096176 18.316999 91.054016 7.279 92.049217 83.780998 92.055481 1.297 98.09626 1.219 100.111946 1.17 103.053772 1.335 105.069611 1.375 108.044189 100.0 110.059853 18.552999 120.055412 3.395 120.080605 12.776 128.061813 2.848 129.069778 40.334999 131.085556 7.731 144.080536 2.102 146.059845 4.551 146.096375 7.493 155.996307 1.318 156.011429 76.172997 172.075195 1.277 173.521576 2.471 189.102554 9.476 200.14357 1.526 202.159424 7.893 END IONS BEGIN IONS TITLE=CCMSLIB00010142745 PEPMASS=586.198 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=MCE-DRUG NAME=Fosamprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 INCHIAUX=MLBVMOWEQCZNCC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142745 SCANS=13021 71.049042 1.823 156.011307 19.298 173.525452 4.307 234.112564 3.176 241.100479 20.391001 245.164764 100.0 255.115189 2.425 260.128906 1.85 261.159454 17.252001 357.163422 2.005 400.170105 2.107 418.178955 60.908001 488.221161 4.356 498.143677 2.079 END IONS BEGIN IONS TITLE=CCMSLIB00010142746 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tipranavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 INCHIAUX=SUJUHGSWHZTSEU-FYBSXPHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142746 SCANS=13022 79.054214 3.666 89.038551 2.707 91.054016 34.814999 92.049133 13.78 93.056999 13.114 94.06485 21.059 105.069733 4.919 106.064888 35.664001 107.072693 7.71 108.044151 14.279 115.054054 3.96 116.049416 2.289 117.069656 26.250999 120.044144 9.467 120.080574 37.626999 121.088394 18.017 129.069839 14.908 130.064865 5.577 131.085541 5.23 132.080612 20.299 133.08844 28.547001 134.096268 31.84 135.104309 9.824 141.069382 5.417 144.044327 1.985 144.080643 6.674 146.06015 10.242 146.09639 4.632 147.067734 7.348 149.05986 3.909 149.713226 3.461 149.716782 19.923 151.075287 11.061 155.085205 7.086 156.011368 12.558 157.064545 4.256 159.067673 3.453 159.11673 5.765 160.075623 6.944 165.090775 4.169 167.085403 4.974 172.03949 16.955999 173.083786 6.782 173.520996 1.748 173.523804 8.431 173.526093 6.507 173.52829 9.318 174.055191 12.994 174.091614 15.815 175.099182 8.175 178.099167 4.656 183.080383 4.069 186.055359 6.515 188.071167 3.769 190.050095 100.0 191.104416 3.482 194.096069 7.342 197.096588 5.444 199.075729 5.248 200.083481 5.493 201.078537 74.488998 201.127823 8.627 202.08667 15.798 211.075745 7.65 212.070618 4.168 224.107315 4.657 237.063904 3.647 239.106522 4.491 240.114868 8.459 241.110336 14.333 242.117935 10.59 243.138519 4.255 244.13298 3.638 245.165604 11.019 250.071945 3.995 253.122269 3.706 270.14978 18.547001 271.156647 4.195 279.111298 5.56 328.172089 4.802 332.165741 7.897 333.173401 8.426 343.070923 3.935 357.210052 6.963 375.220734 21.219999 411.063293 29.297001 418.181427 5.807 585.203857 14.18 END IONS BEGIN IONS TITLE=CCMSLIB00010142747 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tipranavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 INCHIAUX=SUJUHGSWHZTSEU-FYBSXPHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142747 SCANS=13023 79.054214 3.666 91.053955 34.814999 92.049133 13.78 93.056999 13.114 94.06485 21.059 105.069733 4.919 106.064888 35.664001 107.072693 7.71 108.044151 14.279 115.054054 3.96 117.069656 26.250999 120.044144 9.467 120.080574 37.626999 121.088394 18.017 129.069839 14.908 130.064865 5.577 131.085541 5.23 132.080612 20.299 133.08844 28.547001 134.096268 31.84 135.104309 9.824 141.069382 5.417 144.080643 6.674 146.06015 10.242 146.09639 4.632 147.067734 7.348 149.05986 3.909 149.718246 5.791 151.075287 11.061 155.085205 7.086 156.011368 12.558 157.064545 4.256 159.067673 3.453 159.11673 5.765 160.075623 6.944 165.090775 4.169 167.085403 4.974 172.03949 16.955999 173.083786 6.782 173.528732 9.318 174.055191 12.994 174.091614 15.815 175.099182 8.175 178.099167 4.656 183.080383 4.069 186.055359 6.515 188.071167 3.769 190.050095 100.0 191.104416 3.482 194.096069 7.342 197.096588 5.444 199.075729 5.248 200.083481 5.493 201.078629 16.004 201.127823 8.627 202.08667 15.798 211.075745 7.65 212.070618 4.168 224.107315 4.657 237.063904 3.647 239.106522 4.491 240.114868 8.459 241.110336 14.333 242.117935 10.59 243.138519 4.255 244.13298 3.638 245.165604 11.019 250.071945 3.995 253.122269 3.706 270.14978 18.547001 271.156647 4.195 279.111298 5.56 328.172089 4.802 332.165741 7.897 333.173401 8.426 343.070923 3.935 357.210052 6.963 375.220734 21.219999 411.063568 29.297001 418.181427 5.807 585.203857 14.18 END IONS BEGIN IONS TITLE=CCMSLIB00010142748 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tipranavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 INCHIAUX=SUJUHGSWHZTSEU-FYBSXPHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142748 SCANS=13024 133.088226 21.464001 149.718246 19.767 159.116592 19.677 173.527863 31.806 175.099182 27.903 201.079025 24.006001 201.127655 23.704 243.138824 14.524 244.13298 12.416 245.165604 37.612 270.149445 22.371 271.156647 14.319 333.173401 28.759001 343.070923 13.431 357.210052 23.768 375.220612 72.431 411.063599 100.0 418.180206 13.335 585.203064 31.556999 END IONS BEGIN IONS TITLE=CCMSLIB00010142749 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tipranavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 INCHIAUX=SUJUHGSWHZTSEU-FYBSXPHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142749 SCANS=13025 79.054214 3.666 91.053955 34.814999 92.049133 13.78 93.056999 13.114 94.06485 21.059 105.069733 4.919 106.064888 35.664001 107.072693 7.71 108.044151 14.279 115.054054 3.96 117.069656 26.250999 120.044144 9.467 120.080574 37.626999 121.088394 18.017 129.069839 14.908 130.064865 5.577 131.085541 5.23 132.080612 20.299 133.088486 28.547001 134.096268 31.84 135.104309 9.824 141.069382 5.417 144.080643 6.674 146.06015 10.242 146.09639 4.632 147.067734 7.348 149.05986 3.909 151.075287 11.061 155.085205 7.086 156.011368 12.558 157.064545 4.256 159.067673 3.453 160.075623 6.944 165.090775 4.169 167.085403 4.974 172.03949 16.955999 173.083786 6.782 173.529068 6.673 174.055191 12.994 174.091614 15.815 178.099167 4.656 183.080383 4.069 186.055359 6.515 188.071167 3.769 190.050095 100.0 191.104416 3.482 194.096069 7.342 197.096588 5.444 199.075729 5.248 200.083481 5.493 201.078445 16.004 201.127441 4.263 202.08667 15.798 211.075745 7.65 212.070618 4.168 224.107315 4.657 237.063904 3.647 239.106522 4.491 240.114868 8.459 241.110336 14.333 242.117935 10.59 250.071945 3.995 253.122269 3.706 270.149902 18.547001 279.111298 5.56 328.172089 4.802 332.165741 7.897 END IONS BEGIN IONS TITLE=CCMSLIB00010142750 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tipranavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 INCHIAUX=SUJUHGSWHZTSEU-FYBSXPHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142750 SCANS=13026 159.116928 20.051001 173.529587 33.627998 201.128143 42.264999 243.138153 17.768999 375.221161 34.417999 411.063538 100.0 418.182251 28.452999 585.204407 69.473 END IONS BEGIN IONS TITLE=CCMSLIB00010142751 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142751 SCANS=13027 41.038673 0.247 42.033928 0.131 44.049438 0.542 50.01519 0.373 51.022999 0.924 52.030823 0.109 53.038643 0.454 55.017883 0.213 55.054348 0.089 56.0495 1.158 62.015141 0.34 63.022953 8.593 64.030785 0.264 65.038597 8.687 66.033882 0.119 66.046471 0.137 67.041687 0.449 67.054245 0.543 68.049484 0.257 74.015106 0.535 75.022957 1.294 76.030762 0.42 77.038597 1.525 78.033882 0.256 78.046455 0.356 79.041664 0.222 79.054222 0.811 80.049477 1.353 81.033501 0.489 81.069885 0.208 82.065155 0.156 86.015144 0.168 87.022972 0.728 87.04406 0.106 88.030777 0.25 89.038597 13.994 90.04644 2.849 91.05426 14.102 91.057137 0.199 92.049477 0.221 93.057327 1.493 93.069908 0.18 94.065132 3.318 95.049187 4.203 95.07296 0.455 95.085541 0.11 96.044403 0.438 96.080833 0.081 98.015106 0.202 99.023079 0.08 100.0308 0.188 101.038651 0.093 102.04644 0.538 103.054283 1.649 104.049545 0.319 105.044792 0.514 105.069923 0.572 106.065163 6.331 107.072975 0.233 107.085533 0.206 108.080757 0.118 110.096458 0.121 113.03862 0.227 113.059708 0.364 114.046471 0.324 115.049088 0.262 115.054283 50.348 115.056808 0.692 115.059235 0.357 115.064575 0.084 116.049538 1.003 116.062096 2.48 117.057373 10.484 117.059952 0.094 117.062111 0.102 117.069908 24.872 117.072075 0.339 117.074806 0.197 118.065163 0.814 119.04921 0.276 119.073013 0.647 119.085503 0.135 120.080826 0.532 122.015076 0.071 123.02298 0.07 125.038696 0.097 126.046455 2.066 127.054306 1.214 128.049545 1.421 128.062134 0.496 129.044754 0.247 129.057388 0.594 130.065125 0.746 132.080856 0.243 133.064865 0.179 134.060181 0.319 134.093491 0.08 134.096466 8.574 135.104324 0.349 136.075684 0.102 136.112015 0.163 138.0914 0.153 139.05423 0.117 140.049545 0.267 141.057358 0.431 142.065231 1.896 143.069748 0.085 143.073074 14.399 143.075775 0.158 143.079636 0.095 144.07431 0.618 144.080826 100.0 144.083374 1.585 144.086746 1.2 144.089462 0.356 144.091736 0.667 144.101364 0.43 144.107346 0.4 145.064926 5.138 146.060181 0.691 146.096512 0.428 148.075638 0.117 148.112106 0.139 149.711777 0.081 149.713531 0.201 149.716095 0.315 149.720016 0.075 150.046555 0.258 150.091324 0.15 152.062225 0.13 152.107056 0.284 155.060501 0.261 156.080597 0.184 157.088684 0.158 158.096725 0.485 162.091446 1.796 164.107178 0.239 166.122864 0.09 170.097168 0.162 173.52272 0.224 173.525818 0.188 173.532318 0.151 174.091507 0.109 176.062424 0.112 180.102097 1.001 189.069992 0.157 190.065384 0.096 191.073151 0.081 192.102036 0.406 193.088715 0.088 194.096588 0.177 194.117737 3.477 200.062698 0.092 201.070007 0.079 202.078018 0.181 203.073242 0.097 204.080994 0.341 206.117661 0.092 212.128387 15.62 212.140167 0.082 213.07048 0.072 216.081161 0.206 217.088928 0.301 218.096863 0.171 224.128479 4.893 228.081055 0.129 230.096695 0.389 232.112518 0.109 248.143539 0.249 355.201477 15.039 END IONS BEGIN IONS TITLE=CCMSLIB00010142752 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142752 SCANS=13028 44.049419 1.226 56.049427 0.716 79.054062 0.425 80.049408 0.397 91.054131 0.907 93.069939 0.385 94.065048 0.979 105.069946 0.587 106.065002 1.899 115.054169 0.973 117.069771 8.602 118.064949 0.39 130.06514 1.685 132.080811 0.383 134.096375 5.042 136.111862 0.367 143.073105 3.389 144.08075 100.0 144.091782 1.507 144.101364 0.972 144.107346 0.904 145.064896 1.84 146.060226 0.328 146.096573 0.538 155.060501 0.589 156.080597 0.417 157.088684 0.358 158.096725 1.095 162.091492 2.824 170.097168 0.367 173.52124 0.487 173.525284 0.425 173.532318 0.341 180.102036 1.998 194.117798 3.154 212.128448 18.201 224.128632 2.78 248.143539 0.562 355.201477 33.984001 END IONS BEGIN IONS TITLE=CCMSLIB00010142753 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142753 SCANS=13029 44.049438 1.226 56.049427 0.716 79.054062 0.425 80.049408 0.397 91.054131 0.907 93.069939 0.385 94.065048 0.979 105.069946 0.587 106.065025 1.899 115.054169 0.973 117.069809 8.602 118.064949 0.39 130.065247 1.685 132.080795 0.383 134.096497 5.042 136.111862 0.367 143.073105 3.389 144.080826 100.0 144.107498 0.792 145.064896 1.84 146.060226 0.328 146.096573 0.538 155.060501 0.589 156.080597 0.417 157.088684 0.358 158.096695 1.095 162.091537 2.824 170.097168 0.367 173.520126 0.41 173.532318 0.341 180.102066 1.468 194.117905 2.243 212.128708 3.083 224.128662 1.013 END IONS BEGIN IONS TITLE=CCMSLIB00010142754 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142754 SCANS=13030 144.080811 24.325001 173.5224 1.253 173.525284 1.252 212.12825 19.153999 224.128616 3.254 355.201447 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142755 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142755 SCANS=13031 44.049393 0.773 106.064919 0.533 117.069603 1.969 130.064941 1.031 132.080841 0.362 134.096176 3.22 143.073074 0.508 144.080658 100.0 144.091782 1.598 144.101364 1.03 144.107208 0.958 158.096771 1.056 162.091431 2.574 173.521149 0.516 180.10202 2.119 194.117706 3.344 212.128464 19.297001 224.128616 2.947 248.143539 0.595 355.202484 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010142756 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142756 SCANS=13032 44.049446 1.226 56.049427 0.716 79.054062 0.425 80.049408 0.397 91.054131 0.907 93.069939 0.385 94.065041 0.979 105.069946 0.587 106.065094 1.899 115.054161 0.973 117.069817 8.602 118.064949 0.39 130.065231 1.685 132.080795 0.383 134.096481 5.042 136.111862 0.367 143.07309 3.389 144.080826 100.0 144.107498 0.792 145.064835 1.84 146.060226 0.328 146.096573 0.538 155.060501 0.589 156.080597 0.417 157.088684 0.358 158.096695 1.095 162.091553 2.824 170.097168 0.367 173.532318 0.341 180.102081 1.468 194.117889 2.243 212.128738 3.083 224.128662 1.013 END IONS BEGIN IONS TITLE=CCMSLIB00010142757 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142757 SCANS=13033 144.080872 24.325001 173.5224 1.253 212.128326 19.153999 224.128357 3.254 355.201385 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142758 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=MCE-DRUG NAME=Yohimbine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 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=3 SPECTRUMID=CCMSLIB00010142758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142758 SCANS=13034 44.049393 0.773 106.064919 0.533 117.069595 1.969 130.064941 1.031 132.080841 0.362 134.096237 3.22 143.073074 0.508 144.080658 100.0 144.091766 1.598 144.101364 1.03 144.107208 0.958 158.096573 1.056 162.091415 2.574 180.102051 2.119 194.117737 3.344 212.128479 19.297001 224.128677 2.947 248.143539 0.595 355.202484 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010142759 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142759 SCANS=13035 43.017868 2.592 44.464798 2.147 60.044415 2.561 137.059875 5.067 139.054306 1.261 141.069992 1.812 149.698654 1.312 149.703522 2.248 149.708679 2.935 149.713593 3.579 149.715424 6.341 149.718964 4.338 149.724579 3.56 149.729584 1.988 149.73439 1.21 152.062164 6.223 152.070816 2.301 153.069946 7.457 164.062149 1.55 165.070084 11.518 165.078873 2.748 166.077896 2.703 167.049408 1.452 167.085693 2.659 168.057251 1.325 168.080963 1.265 169.064926 3.14 171.080627 1.888 173.513931 2.058 173.521255 1.291 173.523422 3.473 173.526215 3.003 173.530457 2.8 176.062271 1.69 176.070175 2.62 177.070038 2.223 178.077911 4.429 179.085815 2.934 180.057144 1.391 181.064972 12.427 181.086685 5.716 182.072891 2.063 184.052063 2.122 189.070053 1.991 190.077866 1.236 191.069839 2.031 191.085785 1.752 192.057281 1.799 193.064987 2.432 194.072815 4.282 195.080597 5.364 196.075821 1.467 196.088455 5.442 197.059814 3.55 198.067764 3.035 199.075577 2.564 203.093628 2.25 204.064438 2.028 205.065079 2.502 206.073044 1.425 207.080734 3.618 207.102448 2.451 208.052231 1.64 208.075912 1.169 208.088562 2.749 209.060089 7.915 209.084015 1.106 209.096725 3.133 210.06778 2.266 211.075882 2.387 212.047409 1.539 212.083115 2.478 219.080994 2.085 220.052246 1.799 220.076248 1.517 221.060104 2.528 221.096512 1.189 222.067978 1.989 222.091843 1.057 223.075729 5.736 223.099915 1.131 224.083572 10.348 224.107224 1.331 225.054947 2.471 225.091461 3.79 226.062912 2.677 227.070862 5.579 234.067978 1.303 234.091888 1.049 234.114197 4.943 235.075912 8.853 236.047012 0.986 236.070847 1.544 236.083649 3.5 236.108704 2.001 237.055069 5.068 237.078445 1.315 237.0914 5.738 238.098434 2.978 239.070724 1.102 239.107086 11.475 240.078445 3.655 241.086502 6.384 242.094147 3.235 247.075348 2.949 249.091095 2.111 250.062958 1.082 250.086166 1.035 250.100464 3.199 251.070801 7.827 251.094025 1.962 251.106186 3.638 252.078522 6.124 252.102341 1.554 253.049957 1.168 253.073685 1.044 253.085938 3.265 254.091431 2.076 255.065643 5.306 255.102066 5.843 263.07077 2.843 264.078278 1.44 264.102844 2.895 265.05011 1.67 265.086029 6.738 266.093658 6.514 266.118042 3.066 267.065643 1.705 267.102051 34.514 267.125519 2.754 268.073425 2.134 268.097046 4.424 268.100983 3.453 268.109863 3.689 269.081818 3.136 270.089264 1.654 278.089935 2.165 278.09433 6.118 279.066162 2.859 279.089783 1.613 279.100403 2.401 280.073425 2.792 280.097504 3.039 281.115326 2.927 281.118805 5.696 282.122589 4.8 282.126434 18.289 283.098236 7.671 284.09256 0.994 284.104767 4.502 284.128418 2.19 285.075928 1.304 285.112762 18.007999 285.13678 0.918 286.107971 1.559 286.120422 1.025 292.099701 1.992 294.088989 4.295 294.113403 5.269 295.097046 23.93 295.120605 6.589 295.129028 2.545 296.093048 3.954 296.128601 3.447 298.121399 4.152 298.150909 2.604 300.125305 5.258 309.113342 5.352 309.136292 1.517 310.108124 4.041 310.113831 2.812 310.120453 21.08 311.092621 7.888 311.115875 1.684 313.145203 2.76 324.123993 3.115 326.138611 3.187 326.14682 2.377 328.120331 4.592 339.147644 2.095 341.13913 6.874 358.165222 7.287 382.165436 3.686 400.175873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142760 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142760 SCANS=13036 43.017868 2.592 44.464798 2.147 60.044415 2.561 137.059875 5.067 149.716614 2.528 152.070816 2.301 165.078873 2.748 173.513931 2.058 173.523712 3.152 173.527313 3.003 173.530457 2.8 173.532166 2.027 176.070175 2.62 181.086685 5.716 191.069839 2.031 195.080383 3.244 203.093628 2.25 204.064438 2.028 207.080643 3.618 207.102448 2.451 209.097092 3.133 211.076172 2.387 212.082825 2.478 219.08107 2.085 223.075867 5.736 224.083588 6.454 225.09169 3.79 227.070984 5.579 234.114197 4.943 235.076233 8.853 236.083984 3.5 236.108704 2.001 237.0914 5.738 238.097733 2.978 239.107437 9.008 240.078522 3.655 241.086731 3.816 242.094269 3.235 247.075348 2.949 249.091049 2.111 250.100464 3.199 251.07103 7.827 251.105667 3.638 252.078827 5.052 253.085709 3.265 254.091431 2.076 255.065567 3.729 255.102112 5.843 263.071136 2.843 264.102844 2.895 265.085938 6.738 266.092468 2.227 267.102509 19.618999 268.100983 3.453 269.082001 3.136 278.089935 2.165 278.09433 6.118 279.066559 2.859 279.100403 2.401 281.115326 2.927 281.11908 5.696 282.122589 4.8 282.126526 18.289 283.098236 7.671 285.113434 9.419 292.099701 1.992 294.114594 2.222 295.097595 12.032 295.129028 2.545 296.094818 2.398 298.121399 4.152 298.150909 2.604 300.125305 5.258 309.114441 4.247 310.113831 2.812 310.120453 14.685 311.093414 6.684 313.145203 2.76 324.123993 3.115 326.138611 3.187 326.14682 2.377 328.120331 4.592 339.147644 2.095 341.13913 6.874 358.165222 7.287 382.165436 3.686 400.175873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142761 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142761 SCANS=13037 43.017868 13.213 60.044277 11.426 137.059708 25.826 149.716614 12.884 152.070816 11.729 165.078934 10.114 173.532166 10.334 176.070175 13.357 181.086197 24.065001 191.069839 10.352 195.080383 16.535999 203.093628 11.468 204.064438 10.337 207.080643 18.443001 209.097092 15.97 211.076172 12.165 212.082825 12.63 219.08107 10.63 223.075867 29.238001 224.083588 32.900002 225.09169 19.316 227.070984 28.438999 235.075912 45.125 236.083984 17.84 236.108704 10.2 237.0914 29.245001 238.097733 15.178 239.107285 45.917999 240.078522 18.629 241.086731 19.452 242.09433 16.490999 247.075348 15.03 249.091049 10.762 251.070786 39.895 251.105667 18.542999 252.078827 25.750999 253.085709 16.643 254.091431 10.583 255.065567 19.006001 255.102097 29.783001 263.070312 14.492 264.102844 14.756 265.085938 34.345001 266.092468 11.352 267.102264 100.0 268.100983 17.599001 269.082001 15.987 278.089935 11.033 279.066193 14.573 279.09964 12.236 281.115326 14.92 282.122589 24.466999 283.097839 39.102001 285.112488 15.44 292.099701 10.153 294.114594 11.326 295.09726 61.331001 296.094849 12.223 300.124756 26.802999 310.113831 14.336 311.092407 30.787001 324.123474 15.879 END IONS BEGIN IONS TITLE=CCMSLIB00010142762 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142762 SCANS=13038 44.464798 2.147 173.513931 2.058 173.527313 3.003 173.531448 2.103 282.125549 2.543 310.118896 3.979 313.144836 2.76 326.138611 3.187 341.138885 6.874 358.164612 7.287 382.165436 3.686 400.175873 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142763 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142763 SCANS=13039 60.044533 14.002 137.06012 20.159 165.078827 15.027 173.523712 17.233 173.529709 15.308 181.087097 31.252001 207.102448 13.399 234.114197 27.027 235.077286 14.404 239.107971 14.489 242.094162 11.534 250.100464 17.492001 251.071762 13.98 255.102158 16.815001 263.072052 13.954 267.102875 61.318001 278.09433 33.449001 279.067017 11.845 279.101227 12.082 281.11908 31.143999 282.126648 100.0 283.098785 32.634998 285.113739 51.498001 295.097961 59.199001 295.129028 13.916 296.094788 11.725 298.121399 22.698999 298.150909 14.24 300.126434 14.384 309.114441 23.222 310.12088 80.292 311.094299 36.542999 313.14563 12.419 324.124725 12.314 326.14682 12.997 328.120331 25.106001 339.147644 11.455 341.139709 14.732 358.166534 18.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010142764 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142764 SCANS=13040 43.017868 13.213 60.044277 11.426 137.059708 25.826 152.070816 11.729 165.078934 10.114 173.532166 10.334 176.070175 13.357 181.086197 24.065001 191.069839 10.352 195.080383 16.535999 203.093628 11.468 204.064438 10.337 207.080582 18.443001 209.097092 15.97 211.076172 12.165 212.082825 12.63 219.08107 10.63 223.075867 29.238001 224.083588 32.900002 225.09169 19.316 227.070984 28.438999 235.075928 45.125 236.083984 17.84 236.108704 10.2 237.0914 29.245001 238.097733 15.178 239.107285 45.917999 240.078522 18.629 241.086731 19.452 242.09433 16.490999 247.075348 15.03 249.091049 10.762 251.070786 39.895 251.105667 18.542999 252.078827 25.750999 253.085709 16.643 254.091431 10.583 255.065567 19.006001 255.102097 29.783001 263.070312 14.492 264.102844 14.756 265.085938 34.345001 266.092468 11.352 267.102173 100.0 268.100983 17.599001 269.082001 15.987 278.089935 11.033 279.066193 14.573 279.09964 12.236 281.115326 14.92 282.122589 24.466999 283.097595 39.102001 285.112488 15.44 292.099701 10.153 294.114594 11.326 295.09726 61.331001 296.094849 12.223 300.124756 26.802999 310.113831 14.336 311.092407 30.787001 324.123474 15.879 END IONS BEGIN IONS TITLE=CCMSLIB00010142765 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142765 SCANS=13041 44.464798 2.147 173.527313 3.003 282.125549 2.543 310.118896 3.979 313.144836 2.76 326.138611 3.187 341.138885 6.874 358.164612 7.287 382.165436 3.686 400.17572 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142766 PEPMASS=400.175 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=MCE-DRUG NAME=colchicine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 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=3 SPECTRUMID=CCMSLIB00010142766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142766 SCANS=13042 60.044533 14.002 137.06012 20.159 165.078827 15.027 173.523712 17.233 181.087097 31.252001 207.102448 13.399 234.114197 27.027 235.077286 14.404 239.107971 14.489 242.094162 11.534 250.100464 17.492001 251.071762 13.98 255.102158 16.815001 263.072052 13.954 267.10321 61.318001 278.09433 33.449001 279.067017 11.845 279.101227 12.082 281.11908 31.143999 282.12674 100.0 283.098785 32.634998 285.114014 51.498001 295.098175 59.199001 295.129028 13.916 296.094788 11.725 298.121399 22.698999 298.150909 14.24 300.126434 14.384 309.114441 23.222 310.121002 80.292 311.094299 36.542999 313.14563 12.419 324.124725 12.314 326.14682 12.997 328.120331 25.106001 339.147644 11.455 341.139709 14.732 358.166534 18.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010142767 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142767 SCANS=13043 103.029053 6.578 123.035347 14.332 125.00251 21.965 130.039917 3.563 148.043289 6.693 149.706161 5.278 149.709763 6.437 149.712845 7.62 149.715347 25.155001 149.717545 12.344 149.721527 6.626 149.728775 4.024 150.046295 43.158001 163.054626 6.889 165.069885 99.43 173.521194 9.893 173.523102 12.511 173.525711 12.976 173.530548 9.474 176.9104 20.784 179.070328 8.149 180.057281 9.068 190.065109 4.872 191.049637 13.426 193.063858 4.666 196.04303 7.045 203.921555 36.858002 210.058914 4.16 231.01236 9.35 236.062317 4.687 237.070053 5.127 238.077759 10.359 239.073059 6.914 247.019897 5.518 258.023132 10.311 259.007141 11.544 265.065338 8.511 266.072693 4.718 267.067902 4.745 272.015198 5.342 282.091614 5.736 286.018341 6.763 299.976746 4.015 300.033997 6.163 301.042114 100.0 344.981598 9.676 361.010254 25.473 379.965851 6.408 394.971527 31.503 457.00827 24.964001 END IONS BEGIN IONS TITLE=CCMSLIB00010142768 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142768 SCANS=13044 125.00251 22.091 149.709763 6.474 150.046265 43.405998 163.054626 6.928 165.069885 100.0 173.520691 9.95 173.526321 13.051 173.530548 9.528 176.9104 20.903 179.070328 8.196 180.057281 9.12 191.049637 13.503 203.921555 37.069 301.042694 77.543999 344.981598 9.732 361.011169 22.239 379.965851 6.445 394.971863 31.684 457.00827 25.108 END IONS BEGIN IONS TITLE=CCMSLIB00010142769 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142769 SCANS=13045 125.00251 22.091 150.046265 43.405998 163.054626 6.928 165.069916 100.0 173.520691 9.95 176.9104 20.903 180.056839 9.12 191.049637 13.503 203.921585 37.069 301.04303 66.704002 344.981598 9.732 361.011627 15.892 END IONS BEGIN IONS TITLE=CCMSLIB00010142770 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142770 SCANS=13046 165.069778 36.686001 173.530548 12.287 179.06987 9.909 180.057892 8.451 203.921478 18.726 301.042664 100.0 361.010834 28.679001 379.965851 8.311 394.971619 40.859001 457.008575 9.275 END IONS BEGIN IONS TITLE=CCMSLIB00010142771 PEPMASS=457.007 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=MCE-DRUG NAME=Selumetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142771 SCANS=13047 149.709763 11.618 173.526321 23.42 179.070755 14.708 301.042389 100.0 394.972443 25.132 457.008179 45.056 END IONS BEGIN IONS TITLE=CCMSLIB00010142772 PEPMASS=464.16 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=MCE-DRUG NAME=Pelitrexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC[C@@H]2CNc3c(C2)c(=O)[nH]c(N)n3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 INCHIAUX=QXOPTIPQEVJERB-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142772 SCANS=13048 65.038597 5.0 80.049477 4.658 92.049469 2.241 97.010674 2.477 105.044693 1.82 105.069885 3.424 107.060364 3.692 111.026123 5.914 125.041809 6.004 135.055313 13.261 139.061401 10.836 149.709106 3.931 149.714813 10.145 149.717667 8.399 149.725098 2.985 149.727127 2.748 160.050598 6.642 163.059174 8.665 163.061539 2.724 165.077133 4.368 173.517044 4.838 173.522278 5.424 173.524002 6.824 173.527115 6.387 176.069366 4.638 177.077286 100.0 178.061234 2.385 189.077408 3.007 191.092896 5.957 213.077484 2.552 227.093109 2.573 255.124298 10.658 289.112549 34.875999 291.128082 1.764 317.107361 11.844 335.118011 20.215 464.163025 6.512 END IONS BEGIN IONS TITLE=CCMSLIB00010142773 PEPMASS=464.16 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=MCE-DRUG NAME=Pelitrexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC[C@@H]2CNc3c(C2)c(=O)[nH]c(N)n3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 INCHIAUX=QXOPTIPQEVJERB-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142773 SCANS=13049 111.02581 5.914 125.041725 6.004 139.061325 10.836 149.708679 3.931 163.059174 8.665 165.076996 4.368 173.517044 4.838 173.527115 6.387 176.069244 4.638 177.077286 100.0 191.092926 5.957 255.124298 10.658 289.113098 25.917999 317.107727 11.844 335.118378 20.215 464.163025 6.512 END IONS BEGIN IONS TITLE=CCMSLIB00010142774 PEPMASS=464.16 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=MCE-DRUG NAME=Pelitrexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC[C@@H]2CNc3c(C2)c(=O)[nH]c(N)n3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 INCHIAUX=QXOPTIPQEVJERB-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142774 SCANS=13050 111.02581 5.914 125.041725 6.004 139.061325 10.836 163.059174 8.665 165.076996 4.368 173.516739 3.938 176.069244 4.638 177.077271 100.0 191.092926 5.957 255.124298 10.658 289.112946 6.268 END IONS BEGIN IONS TITLE=CCMSLIB00010142775 PEPMASS=464.16 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=MCE-DRUG NAME=Pelitrexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC[C@@H]2CNc3c(C2)c(=O)[nH]c(N)n3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 INCHIAUX=QXOPTIPQEVJERB-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142775 SCANS=13051 173.517303 18.667999 177.077438 36.383999 289.113129 100.0 317.107727 45.700001 335.118256 77.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010142776 PEPMASS=464.16 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=MCE-DRUG NAME=Pelitrexol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC[C@@H]2CNc3c(C2)c(=O)[nH]c(N)n3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 INCHIAUX=QXOPTIPQEVJERB-JQWIXIFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142776 SCANS=13052 149.708679 29.229 173.527115 47.486 335.118591 100.0 464.163025 48.419998 END IONS BEGIN IONS TITLE=CCMSLIB00010142777 PEPMASS=260.164 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=MCE-DRUG NAME=HQNO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 INCHIAUX=NZPACTGCRWDXCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142777 SCANS=13053 41.038658 3.486 43.054302 1.673 45.987221 0.249 46.995075 1.194 51.022999 1.083 53.038666 0.86 54.033878 0.661 55.054306 0.487 57.069893 9.987 58.932678 13.315 59.940498 9.271 61.010654 4.477 62.018501 0.896 62.989899 0.25 63.022987 2.652 63.997757 9.776 64.018227 0.298 65.038605 4.745 66.04641 0.242 67.017853 1.617 68.013092 9.42 68.997101 1.043 73.956123 0.596 74.927589 0.346 75.022919 0.354 75.935387 1.182 76.943222 0.388 77.038597 3.194 78.046417 0.72 79.021187 28.466999 79.023293 0.507 79.025986 0.414 89.038589 15.095 90.033859 0.409 90.046425 0.585 91.05423 1.664 91.912529 0.168 92.025749 0.396 92.0495 11.155 92.062065 2.953 93.057335 1.786 93.945992 0.436 94.065125 0.884 95.049179 11.243 102.046425 0.538 102.904724 0.205 103.054245 6.111 103.912552 1.269 104.0495 0.417 104.062057 0.328 104.92038 0.782 105.033539 0.502 105.044754 1.6 105.92823 2.939 110.06012 0.207 110.948853 0.351 115.05426 0.451 116.049507 14.88 116.051575 0.158 117.05732 0.533 118.065178 0.429 120.044449 7.37 121.922844 0.408 122.930939 0.466 122.940712 0.32 123.938805 4.327 128.049545 0.746 129.044693 0.165 129.057251 0.198 130.06517 36.949001 130.06752 0.288 130.07077 0.329 131.049179 0.383 131.073013 1.106 134.060089 0.599 135.938782 0.428 137.954498 21.834 139.054352 0.314 139.93367 0.359 140.049561 0.322 141.94931 1.161 143.072998 0.96 144.044434 1.121 144.080841 0.255 145.052383 0.242 146.060196 0.376 149.715057 0.604 149.717422 0.473 152.951767 0.561 153.949799 1.161 154.065353 0.258 154.95784 0.347 155.965057 8.296 156.080887 0.289 158.06015 9.604 158.096451 0.293 159.060059 0.533 159.067932 100.0 159.073959 0.653 160.07579 0.516 162.039337 0.402 162.047104 0.198 162.055038 47.511002 162.06308 0.359 166.065292 0.209 167.07309 0.536 168.080933 0.309 169.944443 1.56 170.060242 0.281 172.075882 10.458 173.08371 1.196 173.52327 0.392 175.063004 1.786 176.070847 3.315 181.94455 13.761 183.943344 0.552 184.075912 1.158 185.083847 0.168 186.081894 0.164 186.091537 25.725 187.955093 1.301 192.961975 0.389 199.955093 10.788 200.107224 0.945 213.953918 0.602 214.123047 1.123 215.968826 1.861 242.154541 0.891 260.101013 0.511 260.164825 88.056999 END IONS BEGIN IONS TITLE=CCMSLIB00010142778 PEPMASS=260.164 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=MCE-DRUG NAME=HQNO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 INCHIAUX=NZPACTGCRWDXCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142778 SCANS=13054 41.038654 3.959 43.054302 1.9 55.054306 0.553 57.069893 11.341 58.932571 0.987 59.940437 2.514 61.010643 5.084 63.997715 1.089 68.013107 0.574 75.935379 0.879 79.021156 32.327999 79.025986 0.47 89.038589 0.539 92.062073 0.442 93.945992 0.495 94.065132 0.499 105.928261 1.231 110.948853 0.399 116.049446 1.672 120.044449 1.398 121.922844 0.463 122.930901 0.529 122.940712 0.363 123.938805 4.914 130.065186 2.577 137.954498 24.795 139.933609 0.408 141.94931 1.319 144.044235 0.466 146.06041 0.427 152.951767 0.637 153.949799 1.319 154.95784 0.394 155.965057 9.421 158.06012 4.459 159.067978 48.868999 162.039337 0.456 162.055115 17.393999 169.944443 1.772 172.075882 11.877 173.08371 1.359 173.522598 0.445 175.063004 2.028 176.070847 3.764 181.94455 15.628 183.943344 0.627 184.075867 0.885 186.091522 17.841999 187.955093 1.477 192.961975 0.442 199.955093 12.251 200.107224 1.073 213.953918 0.684 214.123047 1.275 215.968826 2.114 242.154541 1.012 260.101013 0.58 260.164825 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142779 PEPMASS=260.164 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=MCE-DRUG NAME=HQNO (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 INCHIAUX=NZPACTGCRWDXCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142779 SCANS=13055 41.038616 8.102 43.054279 3.046 55.054344 1.131 57.069855 9.705 58.932571 2.019 59.940434 5.145 61.01062 10.054 63.997715 2.229 68.013107 1.175 75.935379 1.799 79.021141 66.152 79.025986 0.962 89.038589 1.103 92.062073 0.905 93.945992 1.014 94.065163 1.022 105.928261 2.52 116.049484 3.421 120.044395 2.86 121.922844 0.948 122.930901 1.083 123.938805 10.055 130.065186 5.273 137.954483 19.768999 141.949371 2.698 146.06041 0.874 153.949524 2.536 154.95784 0.805 155.964951 6.252 158.060181 9.125 159.067963 100.0 162.055099 18.992001 169.944458 1.098 172.075882 24.302999 173.083893 1.301 175.062973 4.087 176.070862 7.702 184.075867 1.811 186.091522 36.511002 187.955124 1.185 200.1073 2.185 214.123474 1.225 260.163849 1.609 END IONS BEGIN IONS TITLE=CCMSLIB00010142780 PEPMASS=260.164 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=MCE-DRUG NAME=HQNO (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 INCHIAUX=NZPACTGCRWDXCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142780 SCANS=13056 57.069904 0.788 79.021248 0.658 137.954529 16.709 152.951614 0.637 153.950516 0.616 155.965103 7.001 159.068176 1.546 162.055115 1.906 169.944427 1.538 181.94455 15.628 183.943344 0.627 187.95491 1.249 199.955093 12.251 213.953918 0.684 215.968826 2.114 242.1548 0.64 260.101013 0.58 260.164856 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142781 PEPMASS=260.164 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=MCE-DRUG NAME=HQNO (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 INCHIAUX=NZPACTGCRWDXCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142781 SCANS=13057 41.038692 8.661 43.054321 4.278 55.054268 1.239 57.069908 25.532 59.940464 1.299 61.010666 11.445 79.021194 33.144001 94.065086 0.871 105.928246 1.039 110.948853 0.898 116.049301 1.065 120.044518 2.451 122.940712 0.817 123.938797 6.567 130.065231 1.101 137.954498 55.820999 139.933609 0.918 141.949203 1.615 144.044235 1.049 152.95192 1.329 153.949738 2.969 155.965042 21.208 158.059814 1.758 159.067978 100.0 162.039337 1.027 162.055115 39.158001 169.944458 3.989 172.075882 18.079 173.083633 3.058 173.522598 1.001 175.063034 4.565 176.070831 2.827 186.091522 18.653 187.955246 3.325 192.961975 0.994 200.107147 2.416 214.122849 2.87 242.154373 2.279 260.164764 37.598999 END IONS BEGIN IONS TITLE=CCMSLIB00010142782 PEPMASS=304.061 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=MCE-DRUG NAME=Clofarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 INCHIAUX=WDDPHFBMKLOVOX-AYQXTPAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142782 SCANS=13058 40.018276 0.554 41.038681 0.467 42.033894 0.051 42.505756 0.238 43.017956 0.174 43.029167 0.895 45.033554 1.921 51.023029 0.086 53.0135 1.13 53.997494 0.211 55.029133 4.033 55.934464 0.183 56.013145 0.118 58.065208 0.204 59.029285 0.134 61.010731 0.174 61.044819 0.468 61.979248 0.176 62.018402 0.688 63.02412 0.405 64.014191 0.467 65.013451 2.311 66.021278 0.653 67.029076 0.876 68.024338 5.666 69.008331 0.089 69.03344 0.879 71.029228 0.142 72.937149 0.142 73.028328 1.549 79.021309 0.116 80.021515 0.049 80.02433 13.11 80.026451 0.208 81.008369 0.388 82.040009 0.087 87.024193 0.143 89.039673 0.626 90.947845 0.135 91.018929 0.204 91.054237 0.55 92.024345 4.485 93.032181 0.58 107.035263 22.851 107.038551 0.206 107.040817 0.083 108.019272 0.184 108.043121 0.054 109.050888 0.084 117.034599 0.883 118.027412 0.263 128.001068 0.166 134.035629 0.07 134.040146 0.39 134.046188 67.932999 134.04866 0.301 134.051743 0.629 134.054214 0.237 134.058334 0.063 135.030212 2.141 135.045288 0.334 138.012985 0.134 149.71553 0.162 149.717499 0.096 149.722672 0.099 152.04248 0.112 152.056793 6.908 152.996323 0.648 161.943787 0.119 166.00795 0.169 169.988876 0.242 170.006973 0.095 170.011887 0.19 170.014359 0.685 170.022964 100.0 170.031509 0.73 170.033981 0.288 170.036331 0.162 170.041122 0.063 170.049408 0.201 170.057724 0.262 170.067368 0.128 171.007095 0.139 173.521942 0.13 173.525055 0.102 179.954346 0.14 212.2388 0.102 223.944321 0.443 225.941483 0.468 226.012054 0.099 304.062256 4.8 304.301392 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010142783 PEPMASS=304.061 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=MCE-DRUG NAME=Clofarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 INCHIAUX=WDDPHFBMKLOVOX-AYQXTPAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142783 SCANS=13059 41.038662 1.195 42.505531 0.264 43.017956 0.445 45.033554 4.916 55.934471 0.467 58.065208 0.523 59.02932 0.343 61.010742 0.445 61.044807 1.198 62.018402 1.761 63.02412 1.037 64.014191 1.194 69.033401 2.249 71.029228 0.364 73.028328 3.964 79.021309 0.297 80.024315 0.547 87.02417 0.266 89.039642 1.603 90.947845 0.346 91.018929 0.521 91.054237 1.408 107.035324 2.348 117.034592 2.261 134.046234 35.022999 135.030319 1.971 135.045288 0.854 138.012985 0.342 149.722672 0.253 152.04248 0.288 152.056808 9.064 161.943787 0.304 166.00795 0.432 169.988876 0.621 170.023102 100.0 170.049408 0.516 170.057724 0.672 170.067368 0.328 173.521942 0.332 173.524261 0.261 179.954346 0.359 212.2388 0.261 223.944321 1.133 225.941483 1.199 226.012054 0.254 304.062256 12.285 304.301392 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010142784 PEPMASS=304.061 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=MCE-DRUG NAME=Clofarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 INCHIAUX=WDDPHFBMKLOVOX-AYQXTPAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142784 SCANS=13060 41.038708 2.919 43.017956 1.086 45.033607 12.007 55.934471 1.142 58.065311 1.277 59.02932 0.837 61.010742 1.087 61.044861 2.925 62.01857 2.819 63.024155 2.532 64.014305 2.07 69.033493 5.494 71.029228 0.89 73.028442 9.323 79.021309 0.727 80.024315 1.337 87.02417 0.651 89.039764 2.454 90.947845 0.844 91.019028 1.272 91.054276 3.439 107.035324 5.736 134.046234 85.545998 135.030319 4.813 138.012985 0.836 152.04248 0.703 152.056839 22.139999 170.023056 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142785 PEPMASS=304.061 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=MCE-DRUG NAME=Clofarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 INCHIAUX=WDDPHFBMKLOVOX-AYQXTPAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142785 SCANS=13061 41.038513 0.36 42.504536 0.264 45.033424 1.86 58.065002 0.254 61.044678 0.51 62.018291 1.761 63.024029 0.361 64.014114 1.194 69.03331 2.13 73.028229 3.964 89.039566 1.603 91.018745 0.281 91.054108 0.469 117.034569 2.261 134.046188 1.768 135.045349 0.752 152.05658 0.907 161.943787 0.304 166.007797 0.432 169.988892 0.621 170.023132 100.0 170.049423 0.454 170.057724 0.672 173.521942 0.332 212.2388 0.261 225.941879 0.305 304.062622 3.348 304.302277 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010142786 PEPMASS=304.061 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=MCE-DRUG NAME=Clofarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 INCHIAUX=WDDPHFBMKLOVOX-AYQXTPAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142786 SCANS=13062 42.506527 0.288 45.033493 0.538 62.018398 1.14 64.014175 0.694 69.033363 0.647 73.028297 1.414 89.039658 0.74 117.034622 1.658 134.046356 0.398 135.045227 0.935 149.722672 0.277 166.008133 0.362 169.988861 0.651 170.023087 100.0 170.049393 0.564 170.057739 0.678 170.067368 0.359 173.524261 0.286 179.954346 0.393 223.944321 1.24 225.941391 1.312 226.012054 0.278 304.062164 13.445 304.300934 0.929 END IONS BEGIN IONS TITLE=CCMSLIB00010142787 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142787 SCANS=13063 61.010353 3.805 68.997002 4.52 79.021034 2.975 115.054321 3.971 117.057281 2.075 127.054352 1.189 128.062119 4.882 129.069824 3.601 139.054276 2.347 140.049744 1.507 141.069977 1.357 144.044479 2.134 145.052277 2.2 145.065002 1.698 149.706757 2.063 149.712875 1.438 149.715881 7.544 149.718918 3.344 149.721237 2.485 149.723694 2.473 149.728622 1.645 152.062134 1.15 154.06514 2.336 156.080566 3.095 157.064896 1.206 162.055115 2.298 168.081329 1.202 169.065186 1.212 170.023773 3.209 170.060242 1.535 172.039413 2.148 172.075775 1.081 173.518127 2.535 173.523315 3.675 173.526505 3.105 182.06012 3.874 183.067856 4.697 184.039764 1.37 184.075653 7.268 185.047287 1.391 186.055161 3.177 189.042191 1.981 196.075516 3.99 200.034058 1.199 200.070465 1.191 202.049927 1.228 203.058029 1.584 204.041931 4.655 206.045105 4.552 210.055176 1.237 212.034668 2.485 214.050247 1.634 216.029404 2.746 217.037277 29.886999 218.044922 1.936 224.071182 2.758 228.041992 1.701 228.06601 3.881 230.045151 5.175 231.028931 1.646 231.052948 6.053 232.024323 2.395 238.05014 6.371 242.044861 3.072 244.024323 6.875 246.040054 4.544 253.048996 3.488 255.052811 3.289 257.043121 2.338 259.04776 18.419001 262.034729 3.27 269.032318 1.593 270.040009 7.96 270.075989 3.551 271.060547 4.498 274.034882 2.762 274.07135 5.785 282.040283 25.535999 283.048126 21.393 286.035004 3.524 287.042755 19.107 294.955536 3.653 296.055969 4.362 298.061127 1.177 298.071442 65.004997 316.039307 2.424 316.081848 100.0 344.076599 18.684 372.108307 49.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010142788 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142788 SCANS=13064 61.010353 5.075 68.996803 6.028 79.021034 3.968 129.06958 4.479 149.718918 4.46 156.080093 4.128 173.518127 3.382 173.522858 4.902 173.527237 4.142 182.059967 5.167 183.06749 6.264 184.075577 9.694 196.075516 5.322 224.071182 3.679 228.066025 5.177 238.050034 8.497 242.044693 4.098 253.048996 4.652 255.052811 4.387 257.043121 3.119 270.039978 10.617 270.075806 4.737 271.060577 5.999 282.040344 34.060001 283.048187 28.534 294.955536 4.872 296.055969 5.818 298.071655 49.532001 316.039307 3.233 316.082031 100.0 344.076599 21.113001 372.108307 65.935997 END IONS BEGIN IONS TITLE=CCMSLIB00010142789 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142789 SCANS=13065 61.010353 10.246 68.996803 12.17 129.06958 9.043 156.080093 8.335 173.518127 6.827 182.059967 10.432 183.06749 12.647 184.075577 19.572001 196.075516 10.745 224.071182 7.427 228.066025 10.452 238.050034 17.155001 242.044693 8.273 253.048996 9.393 255.052811 8.856 257.043121 6.297 270.039978 21.434 270.075806 9.563 271.060577 12.112 282.040344 68.764 283.048187 57.606998 298.071686 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142790 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142790 SCANS=13066 79.020897 3.968 294.955536 4.872 296.055969 5.818 298.071594 27.478001 316.039307 3.233 316.082001 100.0 344.076538 21.113001 372.108215 17.204 END IONS BEGIN IONS TITLE=CCMSLIB00010142791 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142791 SCANS=13067 79.021202 5.006 149.718918 6.764 173.522858 7.434 173.527237 6.282 316.082214 33.547001 344.07666 23.731001 372.108337 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142792 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142792 SCANS=13068 61.010353 10.246 68.996803 12.17 129.06958 9.043 156.080093 8.335 173.518127 6.827 182.059967 10.432 183.06749 12.647 184.075577 19.572001 196.075516 10.745 224.071182 7.427 228.066025 10.452 238.050034 17.155001 242.044693 8.273 253.048996 9.393 255.052811 8.856 257.043121 6.297 270.040131 21.434 270.075806 9.563 271.060242 12.112 282.040131 68.764 283.047913 57.606998 298.071472 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142793 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142793 SCANS=13069 79.020897 3.968 294.955536 4.872 296.055969 5.818 298.071564 27.478001 316.039307 3.233 316.081818 100.0 344.076691 21.113001 372.108215 17.204 END IONS BEGIN IONS TITLE=CCMSLIB00010142794 PEPMASS=372.108 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=MCE-DRUG NAME=NEDOCROMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142794 SCANS=13070 79.021202 5.006 149.718918 6.764 173.527237 6.282 316.08194 33.547001 344.076813 23.731001 372.108124 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142795 PEPMASS=415.09 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=MCE-DRUG NAME=Talniflumate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) INCHIAUX=ANMLJLFWUCQGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142795 SCANS=13071 41.03867 0.471 42.033928 0.157 50.015171 1.466 51.020386 0.131 51.022987 54.855999 51.025208 0.157 53.038651 2.335 55.017899 0.129 63.022938 0.149 65.038582 2.559 67.054237 0.409 77.034149 0.083 77.038589 43.432999 77.040848 0.441 77.043411 0.074 78.046402 1.111 79.054222 1.139 81.033516 0.132 91.05423 8.143 91.05674 0.105 93.069893 0.356 95.043594 0.072 95.049171 31.028999 95.052116 0.369 95.055832 0.064 102.046455 0.09 103.054237 1.173 104.062057 1.611 105.033539 22.521999 105.036774 0.238 105.038933 0.071 105.044762 4.879 105.069893 0.173 107.085495 1.21 109.064796 0.185 115.054237 0.597 117.069916 0.868 118.06514 0.146 119.085571 19.743 119.087669 0.228 119.090591 0.159 119.095428 0.163 133.017426 0.103 133.022461 0.56 133.028442 100.0 133.030716 1.041 133.03302 0.789 133.036499 0.275 133.041077 0.098 133.064819 0.217 135.080536 0.295 173.523132 0.265 186.05275 0.537 187.056107 0.291 265.059113 0.379 415.092102 0.461 415.169373 0.364 END IONS BEGIN IONS TITLE=CCMSLIB00010142796 PEPMASS=415.09 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=MCE-DRUG NAME=Talniflumate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) INCHIAUX=ANMLJLFWUCQGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142796 SCANS=13072 51.022896 1.03 77.038422 1.836 91.054123 1.416 95.049019 4.13 105.033386 13.983 105.045334 0.832 107.085403 1.552 119.085487 18.792 119.095428 0.861 133.028366 100.0 133.036758 1.454 135.080597 1.561 173.523132 1.403 186.05275 2.846 187.056107 1.542 265.059113 2.008 415.092102 2.443 415.169373 1.925 END IONS BEGIN IONS TITLE=CCMSLIB00010142797 PEPMASS=415.09 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=MCE-DRUG NAME=Talniflumate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) INCHIAUX=ANMLJLFWUCQGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142797 SCANS=13073 51.022896 1.394 77.038422 2.486 91.054123 1.918 95.049019 5.592 105.033386 18.934999 105.045334 1.127 107.085403 2.101 119.085495 20.295 133.028366 100.0 133.036758 1.969 173.523453 1.9 186.05275 3.853 187.056107 2.088 END IONS BEGIN IONS TITLE=CCMSLIB00010142798 PEPMASS=415.09 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=MCE-DRUG NAME=Talniflumate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) INCHIAUX=ANMLJLFWUCQGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142798 SCANS=13074 119.08548 18.792 119.095543 0.641 133.028366 100.0 135.080551 1.561 173.522751 1.221 265.059357 1.332 415.168182 1.387 END IONS BEGIN IONS TITLE=CCMSLIB00010142799 PEPMASS=415.09 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=MCE-DRUG NAME=Talniflumate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) INCHIAUX=ANMLJLFWUCQGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142799 SCANS=13075 119.08548 24.836 119.095345 1.271 133.028351 100.0 135.080643 1.76 265.05896 2.966 415.092102 3.608 415.170227 2.843 END IONS BEGIN IONS TITLE=CCMSLIB00010142800 PEPMASS=1225.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rezafungin [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1 INCHIAUX=LNFCWEXGZIEGJW-TXSVMFMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142800 SCANS=13076 44.04958 9.6 45.033581 15.606 45.057381 3.199 58.06517 17.441 59.072926 1.564 60.080814 33.140999 86.059891 4.641 104.106964 100.0 149.703522 1.473 149.710495 2.554 149.713379 2.195 149.71727 5.861 149.727325 2.078 173.521011 11.732 173.523636 11.376 173.526306 11.131 343.170013 7.097 END IONS BEGIN IONS TITLE=CCMSLIB00010142801 PEPMASS=1225.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rezafungin [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1 INCHIAUX=LNFCWEXGZIEGJW-TXSVMFMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142801 SCANS=13077 60.080685 6.548 86.059891 7.865 104.106857 100.0 173.521011 19.882 173.526306 18.863001 343.170288 12.028 END IONS BEGIN IONS TITLE=CCMSLIB00010142802 PEPMASS=1225.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rezafungin [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1 INCHIAUX=LNFCWEXGZIEGJW-TXSVMFMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142802 SCANS=13078 60.080723 13.897 104.106812 100.0 173.521057 58.118 343.169556 13.273 END IONS BEGIN IONS TITLE=CCMSLIB00010142803 PEPMASS=1225.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rezafungin [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1 INCHIAUX=LNFCWEXGZIEGJW-TXSVMFMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142803 SCANS=13079 60.080658 6.548 86.059891 7.865 104.106873 100.0 173.526306 18.863001 343.170563 12.028 END IONS BEGIN IONS TITLE=CCMSLIB00010142804 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142804 SCANS=13080 41.038715 1.238 42.033966 1.039 43.017967 1.396 43.054306 1.363 44.049576 6.054 51.022972 1.42 55.017902 10.742 55.021023 0.547 57.069916 3.485 58.06517 9.191 63.022957 1.397 65.038574 15.972 70.065163 3.954 71.085426 0.775 75.022934 0.354 77.038551 1.101 79.021317 0.575 79.054214 0.662 81.033478 0.854 88.075699 2.515 91.04776 0.546 91.054207 38.619999 91.05677 0.638 92.057579 0.765 93.069794 0.816 94.065071 2.23 95.049095 1.126 102.091278 0.529 105.044716 0.273 105.069962 1.936 106.065071 0.425 106.086288 0.965 107.04882 0.554 107.072968 0.368 109.064774 0.91 115.054184 2.299 117.057251 0.904 119.049095 0.363 119.073051 0.35 126.04644 0.938 127.054214 3.103 128.062103 1.537 129.069839 0.973 131.072937 1.805 132.08075 4.306 133.064957 0.666 133.088531 3.601 135.080536 2.31 136.052032 0.307 137.060028 0.699 139.054306 0.339 141.069885 3.937 142.07782 1.422 143.085587 1.424 144.057205 0.614 145.064835 2.444 146.072678 0.917 149.713455 0.328 149.716049 1.462 149.718246 0.863 151.075546 1.006 151.099152 1.467 152.062057 3.289 153.069855 2.412 154.077667 1.371 155.049133 9.18 155.060349 1.228 155.085663 0.877 157.064987 0.89 158.072968 0.742 159.080246 1.174 160.051926 1.168 160.088516 1.126 161.060455 0.62 161.096268 2.031 162.067932 0.962 163.054245 0.503 164.061996 0.519 165.070038 2.694 166.077728 3.082 167.085648 1.33 168.056992 0.841 169.064941 8.296 169.10141 0.754 170.072815 5.706 171.080521 1.325 173.518814 0.426 173.522369 0.455 173.524551 0.712 175.075577 3.242 175.112015 1.392 176.062149 0.325 177.069977 0.298 178.07785 3.664 179.085663 6.981 181.064941 7.432 181.101303 1.7 182.07283 13.933 183.044266 11.494 183.080612 1.445 184.112518 0.281 185.09642 5.825 187.054276 0.271 187.076019 0.721 188.082962 0.934 189.070023 0.939 189.091309 0.886 190.065277 0.369 190.077972 0.735 191.073059 0.583 191.085541 1.222 192.057068 0.272 193.088699 0.328 194.072906 1.453 194.096375 0.824 195.08049 1.12 197.059906 3.644 197.096237 3.611 198.067703 63.363998 199.075531 1.791 203.106796 3.557 205.064987 0.407 207.080704 2.012 208.112305 0.858 209.096237 4.219 209.965286 0.718 210.06781 4.783 210.12793 1.184 211.075378 0.658 212.107178 0.675 213.079071 0.342 213.091217 46.659 214.062714 0.703 220.075958 1.273 221.083817 1.439 222.091568 0.997 223.099442 1.37 224.08345 0.363 225.091217 26.02 227.107117 0.366 231.101807 27.673 236.107285 1.724 237.114914 0.289 238.122787 0.906 239.094345 0.371 239.130661 0.659 240.102036 0.853 252.101837 0.303 254.117691 2.959 255.125519 7.137 257.117462 0.95 268.133636 0.275 270.149231 12.392 288.084991 0.696 288.15976 100.0 288.187561 0.948 288.290161 20.459 END IONS BEGIN IONS TITLE=CCMSLIB00010142805 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142805 SCANS=13081 41.038742 1.238 42.034004 1.039 43.017967 1.396 43.054306 1.363 44.04958 6.054 55.017914 10.742 55.021023 0.547 57.06992 3.485 58.065178 9.191 65.038589 2.127 70.06517 3.954 71.085426 0.775 79.021317 0.575 79.054214 0.662 81.033478 0.854 88.075722 2.515 91.04776 0.546 91.054237 14.154 92.057617 0.765 93.069778 0.651 94.065041 0.642 95.049026 0.812 105.069954 1.936 106.086288 0.965 107.04882 0.554 109.064796 0.91 128.062149 1.537 129.069839 0.973 132.08075 0.845 133.064957 0.666 135.080536 2.31 137.060028 0.699 141.069931 0.8 142.077881 1.138 143.085556 1.424 144.057205 0.614 145.065002 0.888 146.072678 0.917 151.075974 0.594 151.099152 1.467 152.062088 1.08 153.069946 2.412 154.077805 0.64 155.049011 0.98 155.085739 0.877 157.065323 0.568 158.072968 0.742 159.080246 1.174 160.088516 1.126 161.060455 0.62 161.096344 2.031 162.067932 0.962 165.070175 2.694 166.077744 3.082 167.085724 1.228 168.056763 0.841 169.065048 3.354 170.072876 5.706 171.080551 1.325 173.518814 0.426 173.525406 0.663 175.075638 3.242 175.112091 1.392 178.078125 1.096 179.085617 2.58 181.064987 6.567 181.101349 1.7 182.072876 13.933 183.044373 8.548 183.080643 1.445 185.096512 5.825 187.076019 0.721 188.082962 0.934 189.091476 0.886 190.078079 0.735 191.08551 1.222 194.073059 1.453 195.080536 1.12 197.060059 3.644 197.096268 2.111 198.06778 63.363998 199.075485 1.263 203.10675 1.185 207.080811 0.556 209.096268 4.219 209.965286 0.718 210.067993 1.364 211.075378 0.658 213.091309 22.787001 214.062714 0.703 225.091217 10.132 231.101791 27.673 254.117584 0.725 257.117462 0.95 270.149231 12.392 288.084991 0.696 288.15976 100.0 288.187561 0.948 288.290161 20.459 END IONS BEGIN IONS TITLE=CCMSLIB00010142806 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142806 SCANS=13082 41.038742 1.954 42.034004 1.64 43.017967 2.203 43.054306 2.151 44.049591 9.554 55.017914 16.952 55.021023 0.864 57.06992 5.499 58.065201 10.543 65.038589 3.356 70.06517 6.24 71.085426 1.223 79.054214 1.044 81.033478 1.347 88.075722 3.968 91.04776 0.862 91.054253 22.113001 92.057709 1.207 93.069778 1.027 94.065041 1.013 95.049026 1.282 105.069954 3.056 106.086334 1.524 107.04882 0.874 109.064796 1.437 128.062149 2.426 129.069839 1.536 132.08075 1.334 133.064957 1.051 135.080536 3.646 141.069931 1.262 142.077881 1.796 143.085556 2.247 144.057205 0.969 145.065002 1.401 146.072678 1.446 151.075974 0.938 152.062088 1.705 153.069946 3.807 154.077805 1.01 155.049011 1.546 155.085739 1.384 157.065323 0.896 158.072968 1.172 159.080246 1.853 160.088516 1.778 161.060455 0.978 161.096344 3.205 162.067932 1.518 165.070175 4.251 166.077744 4.864 167.085724 1.937 168.056763 1.327 169.065048 5.293 170.072876 9.005 171.080551 2.092 175.075638 5.117 175.112091 2.197 178.078125 1.73 179.085617 4.072 181.064987 10.365 181.101349 2.684 182.072876 21.99 183.044373 13.491 183.080643 2.28 185.096512 9.193 187.076019 1.139 188.082962 1.474 189.091476 1.399 190.078079 1.16 191.08551 1.928 194.073059 2.294 195.080536 1.768 197.060059 5.75 197.096344 2.373 198.06778 100.0 199.075714 1.575 203.10675 1.87 207.080811 0.877 209.096161 1.474 210.067993 2.152 211.075378 1.039 213.0914 35.963001 214.062714 1.109 225.091187 1.267 254.117584 1.145 END IONS BEGIN IONS TITLE=CCMSLIB00010142807 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142807 SCANS=13083 44.049606 1.081 58.065235 7.658 79.021317 0.575 91.054314 14.154 92.057564 0.587 151.099396 1.148 173.518814 0.426 197.096558 1.013 199.075409 0.719 203.107391 0.5 209.096466 2.593 209.965286 0.718 213.091537 9.601 225.091476 6.908 231.102066 19.243999 257.118011 0.702 270.149536 10.717 288.084991 0.696 288.159943 100.0 288.290375 20.459 END IONS BEGIN IONS TITLE=CCMSLIB00010142808 PEPMASS=288.159 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=MCE-DRUG NAME=galanthamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142808 SCANS=13084 44.049515 2.973 58.065113 17.972 91.054123 21.792999 92.057549 1.263 106.086243 1.704 137.060028 1.367 151.098969 2.869 173.525406 1.296 197.096069 4.129 199.075333 2.47 203.106491 2.281 209.096161 8.25 213.091095 38.145 225.091034 19.813 231.101608 54.112 257.117065 1.857 270.148987 24.231001 288.159393 100.0 288.187561 1.853 288.289856 28.885 END IONS BEGIN IONS TITLE=CCMSLIB00010142809 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142809 SCANS=13085 41.038673 0.209 42.033928 26.898001 43.041748 0.3 44.049572 1.553 47.285038 0.209 50.015129 0.085 51.022984 0.934 53.038628 0.185 54.033855 2.376 55.029102 0.571 55.041737 0.136 55.054237 0.186 56.049538 1.559 57.057346 0.646 57.934834 0.185 58.065174 0.083 62.015114 0.073 63.022945 0.535 64.030807 0.245 65.038589 8.669 67.04171 0.15 68.049507 0.392 69.044716 0.142 70.062897 0.299 70.065102 73.320999 70.068428 0.792 70.071899 0.778 72.080795 0.527 75.022934 0.413 76.030739 0.095 77.038589 2.384 78.033798 0.166 78.046417 0.16 79.021179 0.14 79.05426 0.775 80.049469 0.156 82.052582 0.116 82.065109 0.872 83.06041 0.526 83.073013 0.187 89.038582 3.707 90.046417 3.002 91.05426 24.676001 91.056862 0.291 92.903801 0.145 93.057434 0.085 93.070023 0.065 95.049149 1.983 96.044373 0.152 97.076057 0.85 98.0839 1.024 101.038628 0.071 102.046379 0.376 103.05423 2.031 104.049515 0.725 104.06208 0.11 105.044739 0.336 105.069939 1.991 106.065186 0.848 107.049202 0.197 107.072975 0.268 108.055634 0.524 109.064476 1.571 115.05426 0.473 116.049553 0.134 116.06205 0.101 116.984505 0.16 117.05735 7.873 117.059593 0.121 117.069946 0.343 117.979858 0.096 118.060257 0.149 118.065163 28.118999 118.067863 0.252 119.049133 0.118 119.060432 0.355 119.073051 0.229 119.085587 0.297 120.080856 0.45 122.071281 0.313 126.046432 0.216 126.066193 1.896 127.054306 0.079 128.0495 0.583 128.062103 0.723 129.069946 0.67 130.065201 13.141 130.06749 0.117 130.070892 0.069 130.077744 0.085 131.06044 2.13 131.073029 14.414 131.075394 0.087 131.078812 0.085 132.080826 2.662 134.096527 0.148 135.079178 0.098 137.928162 0.159 138.102493 0.183 138.935989 0.073 141.057205 0.071 142.016373 0.23 142.065155 0.224 143.073013 0.538 144.068253 0.071 144.080902 2.003 145.064941 0.102 145.076126 0.792 145.08873 0.422 146.083939 0.167 146.087631 0.093 146.090637 0.329 146.093887 0.723 146.096497 42.818001 146.103363 0.27 146.106979 0.478 146.117477 0.204 146.123596 0.195 149.707733 0.116 149.715927 0.251 149.718063 0.114 149.72345 0.142 149.730927 0.093 150.102676 11.345 155.060715 0.07 158.096725 0.478 159.091782 3.238 161.107513 0.596 170.917908 0.431 173.10759 3.282 173.518311 0.179 173.524277 0.179 173.527008 0.186 173.529633 0.141 174.106232 0.173 174.112015 0.148 174.115372 20.507 174.126694 0.071 187.123291 0.276 188.131088 0.42 188.928635 0.24 189.098236 0.601 189.10788 0.325 189.123535 0.586 189.125671 0.204 189.12886 0.617 189.130875 0.691 189.13887 100.0 189.148987 0.679 189.151581 0.236 189.154648 0.115 189.178986 0.6 193.145126 0.164 248.932495 0.131 303.122192 0.31 326.095367 0.205 326.200867 0.326 326.234619 20.875999 326.324921 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010142810 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142810 SCANS=13086 42.033791 3.266 44.049446 0.291 47.283314 0.203 47.285934 0.212 56.049381 0.226 70.064972 44.848999 70.069267 0.864 70.071899 0.849 72.080688 0.22 79.021179 0.153 82.064957 0.477 91.054192 0.584 97.075928 0.482 98.083725 0.298 105.069901 0.29 117.057228 0.679 118.065033 6.015 129.069809 0.205 130.065247 0.9 131.072937 3.609 132.08075 0.401 138.102493 0.2 142.016373 0.251 144.081024 0.455 146.096451 33.623001 146.106979 0.521 146.117477 0.223 146.123596 0.213 149.715652 0.274 150.102814 4.252 158.096848 0.319 159.09169 0.185 161.107468 0.606 170.918106 0.233 173.10788 0.306 173.518311 0.195 173.5242 0.176 173.527008 0.203 173.529633 0.154 174.115433 12.677 187.123245 0.273 188.130936 0.178 188.928604 0.262 189.098236 0.656 189.10788 0.354 189.123611 0.639 189.138916 100.0 189.178986 0.654 193.145126 0.179 248.932495 0.143 303.122192 0.338 326.095367 0.224 326.200867 0.355 326.234619 22.771999 326.324921 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010142811 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142811 SCANS=13087 42.033791 7.281 44.049446 0.649 56.049381 0.504 70.064949 100.0 70.069267 1.927 70.071899 1.893 72.080688 0.491 82.064957 1.063 91.054192 1.303 97.075928 1.075 98.083725 0.664 105.069901 0.647 117.057228 1.513 118.065033 13.413 129.069809 0.458 130.065247 2.007 131.072937 8.048 132.08075 0.893 138.102493 0.446 142.016068 0.357 144.081024 1.014 146.096436 74.969002 146.106979 1.163 146.117477 0.497 146.123596 0.475 150.102615 3.419 158.096848 0.71 159.09169 0.413 161.107468 1.352 173.10788 0.683 173.526245 0.453 174.115417 28.266001 187.123245 0.609 188.130936 0.397 189.138916 28.955 END IONS BEGIN IONS TITLE=CCMSLIB00010142812 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142812 SCANS=13088 47.283314 0.203 47.285934 0.212 70.06517 5.434 142.016571 0.251 146.096588 4.091 150.102798 4.079 170.918106 0.233 173.5242 0.176 173.527908 0.17 174.11554 0.928 188.928772 0.233 189.098129 0.656 189.13884 100.0 189.178986 0.654 193.14505 0.179 326.09552 0.22 326.234314 4.69 END IONS BEGIN IONS TITLE=CCMSLIB00010142813 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142813 SCANS=13089 70.065224 0.886 79.021179 0.275 146.096619 0.765 149.715652 0.492 150.102905 7.643 173.518311 0.35 173.529633 0.276 188.928467 0.47 189.098419 0.685 189.10788 0.637 189.123611 1.149 189.139053 100.0 193.145233 0.264 248.932495 0.256 303.122192 0.607 326.095245 0.403 326.200867 0.638 326.23468 40.932999 326.324921 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010142814 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142814 SCANS=13090 42.033791 7.281 44.049446 0.649 56.049381 0.504 70.064949 100.0 70.069267 1.927 70.071899 1.893 70.073898 0.926 72.080688 0.491 82.064957 1.063 91.054192 1.303 97.075928 1.075 98.083725 0.664 105.069901 0.647 117.057228 1.513 118.065033 13.413 129.069809 0.458 130.065247 2.007 131.072937 8.048 132.08075 0.893 138.102493 0.446 142.016068 0.357 144.081024 1.014 146.096436 74.969002 146.106979 1.163 146.117477 0.497 146.123596 0.475 150.102615 3.419 158.096848 0.71 159.09169 0.413 161.107468 1.352 173.10788 0.683 174.115417 28.266001 187.123245 0.609 188.130936 0.397 189.138916 28.955 END IONS BEGIN IONS TITLE=CCMSLIB00010142815 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142815 SCANS=13091 47.283314 0.203 47.285934 0.212 70.06517 5.434 142.016571 0.251 146.096588 4.091 150.102798 4.079 170.918106 0.233 173.5242 0.176 174.11554 0.928 188.928772 0.233 189.098129 0.656 189.13884 100.0 189.178986 0.654 193.14505 0.179 326.09552 0.22 326.234314 4.69 END IONS BEGIN IONS TITLE=CCMSLIB00010142816 PEPMASS=326.234 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=MCE-DRUG NAME=Dapiprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142816 SCANS=13092 70.065224 0.886 79.021179 0.275 146.096619 0.765 149.715652 0.492 150.102905 7.643 173.529633 0.276 188.928467 0.47 189.098419 0.685 189.10788 0.637 189.123611 1.149 189.139053 100.0 193.145233 0.264 248.932495 0.256 303.122192 0.607 326.095245 0.403 326.200867 0.638 326.23465 40.932999 326.324921 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010142817 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142817 SCANS=13093 43.029148 0.462 56.049316 0.575 61.010517 0.984 62.018559 0.459 67.029068 0.946 77.038536 0.481 79.020927 3.075 79.041565 0.294 81.044624 1.287 89.038513 1.157 90.033768 0.454 91.054176 1.168 93.955688 0.436 95.049065 0.563 102.033745 0.307 103.041573 0.573 103.054192 0.9 104.049408 1.451 104.930054 0.523 105.044792 0.313 114.033714 0.402 116.049446 3.991 117.044586 0.556 117.057266 1.027 118.065086 1.672 121.050873 1.102 122.058807 0.67 122.94075 1.727 127.041573 0.498 128.036774 0.407 128.049408 2.92 129.044647 1.481 129.057297 0.658 130.039886 0.286 130.052505 0.787 130.065109 1.873 131.060318 2.059 132.068161 0.618 133.076019 0.615 134.059967 0.864 135.06662 0.703 141.044662 0.798 142.052582 1.072 143.060364 3.57 144.055511 0.707 144.068192 0.797 145.076019 3.122 146.059982 0.787 146.071182 0.305 147.055283 0.26 149.713669 0.604 149.716034 1.783 149.718384 0.491 150.053772 0.563 152.95137 4.666 153.044601 0.938 153.958893 0.552 154.039993 0.384 154.052475 0.629 154.967072 0.441 155.047775 0.724 155.060333 3.174 156.055588 1.876 156.068222 1.116 157.063416 1.367 157.07605 1.962 158.058685 0.737 158.071289 2.704 159.055328 0.503 159.066544 0.492 159.079132 0.872 160.087372 0.652 161.070953 1.024 168.055664 0.757 169.063538 0.512 170.07135 5.824 170.962509 0.79 171.055466 0.298 171.066513 1.73 171.079239 1.125 172.087051 3.274 173.071045 0.496 173.082794 0.507 173.521927 0.499 173.524384 0.901 173.526413 0.519 173.530609 0.547 174.10289 0.355 180.055679 0.667 180.906448 0.442 180.946335 2.251 181.051056 0.295 181.063553 0.383 182.058868 0.885 182.071411 2.118 183.06665 1.03 184.074387 1.691 184.087341 0.863 185.082306 7.774 186.066315 0.411 186.090134 2.157 195.06662 1.113 196.061508 0.367 196.074402 0.323 197.082306 3.228 198.077438 1.607 198.090103 3.107 198.10257 0.385 198.956497 1.901 199.078964 0.519 199.085617 1.017 199.097931 28.561001 200.081924 0.442 200.092957 0.891 201.114182 0.784 207.066803 0.919 208.074524 1.559 209.069809 2.603 209.082397 2.841 210.077744 3.457 211.085587 1.944 211.09816 0.431 212.093491 3.006 212.105804 0.368 212.954742 2.599 213.077148 0.767 213.113983 1.779 214.085251 1.897 214.121933 0.714 222.077713 0.55 223.085388 1.725 224.093292 5.569 225.077255 0.821 225.088394 0.958 225.10112 6.218 226.072495 0.357 226.085068 0.579 226.096146 0.281 226.108978 47.719002 226.119461 0.286 227.093063 4.215 227.10405 0.492 227.129395 2.843 236.093384 0.829 237.08847 0.863 237.114609 0.559 238.109375 0.893 239.080566 1.98 239.116989 3.421 240.089127 1.404 240.124802 0.841 242.116714 1.059 251.104233 2.269 252.088303 0.855 252.094421 0.79 252.098557 0.854 253.096237 4.561 253.107407 0.749 253.120193 4.266 253.132355 1.384 254.072357 0.449 254.088135 0.289 254.103943 47.303001 254.113052 0.283 254.115906 0.616 254.140015 7.904 255.124298 1.5 258.960236 0.774 265.117615 0.596 266.091003 0.584 267.100464 0.794 268.119934 0.817 279.110504 13.766 279.142944 0.569 280.118835 0.388 281.11499 1.457 281.12439 6.548 282.135986 5.834 282.166565 0.446 293.126709 1.755 295.13089 0.903 308.113708 0.784 309.121246 27.893999 309.145813 0.83 309.154053 1.321 309.157318 1.836 337.056183 0.843 337.1521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142818 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142818 SCANS=13094 43.02916 0.462 56.049316 0.575 61.010517 0.984 62.018559 0.459 79.020927 3.075 81.044601 1.287 93.955688 0.436 104.930054 0.523 122.059227 0.479 122.94075 1.727 130.065018 0.701 131.060242 1.641 133.075989 0.615 135.066696 0.703 143.060242 0.836 145.076035 2.475 150.053772 0.563 152.95137 4.666 153.958893 0.552 154.967072 0.441 155.06041 1.396 157.076065 1.962 158.071442 1.15 160.087372 0.652 170.071289 2.19 170.962509 0.79 171.065964 0.99 171.080246 0.468 172.087433 1.624 173.082794 0.507 173.530609 0.547 180.906448 0.442 180.946335 2.251 182.071457 2.118 184.074112 1.036 184.087631 0.863 185.082382 6.266 186.090317 1.614 197.082687 2.126 198.090561 0.842 198.956497 1.901 199.078964 0.519 199.098206 8.739 201.114182 0.784 209.082489 2.841 210.078354 1.665 211.085815 1.827 212.093552 3.006 212.954742 2.599 213.077148 0.767 213.114044 1.779 214.085312 1.897 214.121933 0.714 224.093475 3.423 225.10141 2.043 226.109253 17.509001 227.093353 2.644 227.129684 1.61 236.093384 0.829 237.088501 0.863 237.114609 0.559 238.109573 0.893 239.080627 1.98 239.116989 3.421 240.089127 1.404 240.124802 0.841 242.116714 1.059 251.104416 2.269 252.094421 0.79 252.098557 0.854 253.096954 1.496 253.121613 1.549 254.072357 0.449 254.104401 20.431999 254.139755 4.019 255.124619 0.666 258.960236 0.774 265.117615 0.596 266.091003 0.584 267.101135 0.794 268.119934 0.817 279.11084 7.695 279.142944 0.569 281.123444 6.548 282.136017 5.834 282.166565 0.446 293.126709 1.755 295.13089 0.903 308.113953 0.784 309.121704 20.225 309.154053 1.321 337.056183 0.843 337.1521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142819 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142819 SCANS=13095 43.02916 2.26 56.049316 2.815 61.010517 4.818 62.018559 2.245 79.021027 15.049 81.044601 6.301 93.955688 2.136 104.930054 2.56 122.059227 2.346 122.94075 8.453 130.065018 3.43 131.060242 8.03 133.075989 3.008 135.066696 3.439 143.060242 4.09 145.076035 12.113 150.053772 2.757 152.951447 22.837999 153.958893 2.699 154.967072 2.156 155.06041 6.832 157.076065 9.603 158.071442 5.628 160.087372 3.192 170.071289 10.717 170.962509 3.864 171.065964 4.845 171.080246 2.289 172.087433 7.949 173.082794 2.479 173.530609 2.678 180.906448 2.163 182.071457 10.366 184.074112 5.068 184.087631 4.226 185.082382 30.67 186.090317 7.901 197.082687 10.407 198.090561 4.122 199.078964 2.54 199.098206 42.769001 201.114182 3.835 209.082489 13.904 210.078354 8.149 211.085815 8.94 212.093552 14.714 213.077148 3.755 213.114044 8.709 214.085312 9.285 214.121933 3.493 224.093475 16.753 225.10141 10.0 226.109253 85.692001 227.093353 12.941 227.129684 7.881 236.093384 4.057 237.088501 4.222 237.114609 2.734 238.109573 4.373 239.080627 9.691 239.116989 16.742001 240.089127 6.87 240.124802 4.117 242.116714 5.182 251.104416 11.107 252.094421 3.867 252.098557 4.179 253.096954 7.321 253.121613 7.579 254.072357 2.198 254.104401 100.0 254.139755 19.671 255.124619 3.26 265.117615 2.918 266.091003 2.859 267.101135 3.887 268.119934 3.997 279.11084 37.661999 279.142944 2.784 281.123444 32.048 282.136017 28.552999 282.166565 2.184 293.126709 8.588 295.13089 4.418 308.113953 3.836 309.121704 98.987 309.154053 6.467 337.153107 30.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010142820 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142820 SCANS=13096 79.020714 1.502 152.950989 1.039 180.946335 2.251 198.956497 1.901 212.954742 2.599 258.960236 0.774 337.056183 0.843 337.152039 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142821 PEPMASS=337.152 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=MCE-DRUG NAME=cc-115 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21 INCHI=InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23) INCHIAUX=GMYLVKUGJMYTFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142821 SCANS=13097 43.02916 2.26 61.010544 4.244 62.018559 2.245 79.021019 14.038 81.044579 5.717 93.955688 2.136 104.930054 2.56 122.059227 2.346 122.940773 8.453 130.065109 3.43 131.060181 8.03 135.066254 3.439 143.060425 2.974 145.076065 12.113 150.053986 2.54 152.951447 22.837999 153.958893 2.699 154.967072 2.156 155.060364 3.9 157.076157 7.867 158.071442 5.628 160.087204 3.192 170.071365 9.932 170.962433 3.864 171.065628 3.808 171.080246 2.289 172.087509 7.949 173.082794 2.479 173.530609 2.678 180.906448 2.163 182.071304 10.366 184.073654 3.924 184.087631 4.226 185.082382 30.309 186.090408 7.66 197.082565 10.407 198.090561 4.122 199.078964 2.54 199.098236 42.224998 209.08252 13.904 210.078217 8.149 211.085693 7.592 212.093506 11.997 213.077194 3.755 213.114212 8.709 214.08551 9.285 214.122101 3.493 224.093384 15.102 225.101578 10.0 226.109314 80.954002 227.093704 12.642 227.129761 7.589 237.088501 4.222 238.108734 4.373 239.080536 8.313 239.116852 16.742001 240.089035 6.87 240.124695 3.021 242.117188 3.433 251.104401 11.107 252.098557 4.179 253.096878 6.936 253.12085 7.579 254.072357 2.198 254.104431 100.0 254.139709 16.576 255.125473 2.182 265.117615 2.918 266.090698 2.732 267.101135 3.887 268.12027 3.997 279.11087 37.661999 279.142944 2.784 281.123566 32.048 282.136047 28.552999 282.166565 2.184 293.126801 8.577 308.113953 3.836 309.121857 98.987 309.154053 6.467 337.153107 30.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010142822 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142822 SCANS=13098 41.038658 0.285 41.256176 0.101 42.033916 0.321 43.017937 0.105 44.979427 0.557 45.011906 0.189 49.514076 0.2 50.015209 0.103 51.022987 3.032 52.030811 2.05 53.038631 0.891 54.033875 1.389 55.017994 0.107 55.054276 0.134 57.987186 0.482 61.010429 0.314 65.038582 2.371 66.046402 1.039 67.017822 0.102 67.041695 0.118 67.05423 0.889 68.049477 0.146 68.979355 0.631 69.98719 0.16 70.99501 0.187 77.038574 6.131 78.033829 0.339 78.046425 0.399 79.02124 1.02 79.041649 2.574 79.054222 3.578 80.049484 0.482 80.062035 0.122 81.069878 0.409 81.98716 0.253 82.028755 0.149 82.98243 0.157 82.995026 0.448 84.002823 1.432 91.05423 3.862 92.036888 0.136 92.049477 0.931 92.06205 0.646 93.05732 1.062 93.069878 6.712 94.041306 0.415 94.06514 1.852 94.994987 0.105 95.049156 5.972 95.072998 0.192 96.002861 0.199 96.044418 0.571 97.010674 0.332 97.052231 0.394 98.005928 0.27 103.054268 0.335 104.049477 2.79 105.044746 1.118 105.057335 0.846 106.028748 0.105 106.052559 9.583 106.065125 4.441 107.072968 2.249 108.002846 0.266 108.080765 7.813 108.9981 0.701 109.010681 1.854 109.052254 0.498 109.064827 0.172 110.005928 3.882 110.018501 1.186 110.060059 1.231 110.989967 0.142 111.026344 0.52 117.057304 0.22 118.065147 0.618 119.072968 0.563 120.08078 12.055 120.08297 0.182 121.010696 0.801 121.052216 0.468 121.078468 0.209 121.088516 7.072 121.098976 0.191 122.005943 1.035 122.06012 0.434 122.09639 4.002 123.013748 1.015 123.067902 0.671 124.021599 0.351 124.075714 0.236 134.00592 0.209 134.047485 12.906 134.06012 1.061 134.096512 0.132 135.013779 0.253 135.067917 3.481 135.985336 0.126 136.009033 0.175 136.015503 0.193 136.018539 0.097 136.021606 33.423 136.023895 0.369 136.027328 0.292 136.06958 0.153 136.075653 36.362 136.081818 0.229 136.085175 0.617 136.100082 0.306 136.993042 0.711 137.029434 6.166 138.037277 2.283 138.091415 0.3 140.070679 0.113 146.060104 0.15 147.067902 0.651 148.021576 2.106 148.075745 0.415 149.02951 0.178 149.071045 20.879999 149.714462 0.293 149.71637 0.382 150.000916 0.141 150.037292 0.944 150.055054 0.119 150.09137 21.101999 151.008713 0.2 151.04512 0.655 151.099319 20.246 152.016449 3.821 152.052933 0.347 153.060638 0.407 154.086319 0.847 156.047852 0.134 162.037277 0.838 163.045105 1.463 164.004013 0.107 164.016586 4.863 165.013947 0.105 165.016144 0.223 165.024414 40.001999 165.032593 0.282 165.035095 0.16 166.024063 0.122 166.032257 23.962 166.035324 0.194 166.040527 0.151 166.086487 1.196 168.047958 0.105 168.102081 21.468 168.110245 0.138 173.522995 0.299 173.525253 0.294 173.526245 0.182 178.031982 0.147 179.027603 5.167 179.040115 0.149 180.027924 0.09 180.033356 0.11 180.035751 0.232 180.038544 0.593 180.047897 77.088997 180.05687 0.537 180.05986 0.218 180.0625 0.116 180.065125 0.093 181.04631 0.162 181.055725 27.007999 198.015701 0.437 198.024628 0.369 198.041779 0.128 198.044342 0.204 198.047607 0.679 198.049713 0.335 198.058533 100.0 198.066849 0.649 198.069336 0.575 198.072311 0.286 198.093231 0.248 198.101532 0.436 346.121857 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010142823 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142823 SCANS=13099 61.010429 0.529 79.02124 1.718 79.054123 0.394 91.054031 0.478 93.069641 0.937 106.06498 0.756 108.080589 2.846 120.080597 5.319 121.078468 0.351 121.088425 11.909 121.098976 0.322 122.096291 4.124 134.047333 2.3 136.021469 0.945 136.075577 61.235001 136.085175 1.039 136.100082 0.515 148.021606 0.437 149.071121 12.731 150.091263 14.375 151.09935 34.094002 152.016357 3.803 154.086365 0.342 165.024353 5.778 166.03215 1.906 166.086685 1.095 168.102234 16.872999 173.525665 0.49 179.02774 4.775 180.047974 25.665001 181.055786 7.409 198.015701 0.736 198.024628 0.622 198.058716 100.0 198.093231 0.417 198.101532 0.734 346.121857 0.407 END IONS BEGIN IONS TITLE=CCMSLIB00010142824 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142824 SCANS=13100 61.010429 0.865 79.02095 0.772 79.054123 0.643 91.054031 0.781 93.069641 1.531 106.06498 1.234 108.080589 4.648 120.080597 8.686 121.078468 0.574 121.088425 19.448999 121.098976 0.526 122.096291 6.734 134.047333 3.756 136.021469 1.542 136.075562 100.0 136.085175 1.697 136.100082 0.841 148.021606 0.713 149.070923 12.428 150.091248 23.476 151.099075 10.567 152.016357 6.211 154.086365 0.558 165.024353 9.436 166.03215 3.113 166.086456 1.112 168.101974 9.222 173.526199 0.756 179.027542 5.26 180.047913 41.911999 181.055771 12.1 198.058411 3.28 END IONS BEGIN IONS TITLE=CCMSLIB00010142825 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142825 SCANS=13101 79.021286 1.718 136.07576 0.958 149.071198 11.521 151.099396 23.341999 166.086868 1.095 168.10231 16.872999 173.525146 0.49 179.027847 3.274 180.048126 2.885 198.015701 0.736 198.024628 0.622 198.058746 100.0 198.093231 0.417 198.101547 0.734 346.121857 0.407 END IONS BEGIN IONS TITLE=CCMSLIB00010142826 PEPMASS=346.122 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=MCE-DRUG NAME=omeprazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142826 SCANS=13102 79.021278 1.768 136.075897 3.195 149.071182 14.496 150.091614 0.892 151.09938 38.820999 166.086655 1.192 168.102249 18.57 179.027786 5.437 180.048203 6.937 181.056137 0.49 198.058701 100.0 198.101517 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010142827 PEPMASS=479.164 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=MCE-DRUG NAME=Senaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35) INCHIAUX=VBTUJTGLLREMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142827 SCANS=13103 51.022987 5.358 53.038635 0.294 57.01355 6.454 59.029186 2.786 62.015137 1.239 63.022949 3.591 68.049522 1.148 69.992538 0.857 75.022949 0.473 77.038574 3.607 81.013527 1.722 82.021393 0.469 83.02916 22.216999 84.037094 1.452 87.02298 0.213 89.038597 2.537 91.054192 1.468 95.049149 3.102 96.055733 3.133 98.015213 0.281 102.04641 0.377 103.054214 4.247 105.033546 4.072 105.044739 0.557 107.029205 6.485 108.024437 0.348 108.037048 22.724001 108.055656 0.896 109.044853 17.237 109.047173 0.245 113.039368 0.612 115.054222 0.458 120.055824 2.562 121.063286 0.629 122.015129 0.233 122.040009 0.339 122.071388 2.58 123.024048 0.276 123.035332 0.403 124.018227 0.274 125.039726 0.267 126.035034 0.368 128.049484 0.268 129.070038 0.583 130.065201 3.265 131.049194 0.669 133.028519 3.499 134.040359 0.78 136.03215 14.849 137.039841 35.220001 137.045959 0.264 140.0271 1.546 140.049652 0.332 146.071533 0.606 148.019409 0.636 148.087097 0.671 149.714035 0.733 149.715332 1.398 149.718628 0.278 150.035049 1.439 150.046539 0.312 151.039185 18.408001 153.02533 0.225 153.028885 0.645 153.03476 100.0 153.04216 0.567 154.065201 0.654 156.081131 1.279 158.060211 11.529 159.068085 1.769 162.090424 0.602 163.03038 0.582 163.097977 5.519 164.014526 10.223 164.049591 0.283 168.037216 0.762 169.045074 0.688 170.040268 0.501 172.076172 2.955 173.523621 0.832 173.527298 0.731 177.051132 0.625 178.030212 0.538 178.066788 6.129 181.044937 0.342 184.076111 6.205 187.055573 1.154 188.043518 0.263 188.050934 0.213 189.077194 0.478 190.046524 0.415 193.041016 0.547 194.060257 0.363 195.048096 0.656 196.056091 2.88 197.05069 0.256 197.06369 0.223 198.035339 0.46 214.046631 0.362 215.054474 0.726 216.045853 0.324 216.062546 2.582 218.041809 12.481 224.051239 2.505 225.058823 0.231 226.067139 1.445 239.06192 1.083 241.057632 0.744 242.041519 0.353 244.057571 3.975 251.129272 0.838 252.046127 1.334 261.113831 1.798 264.102448 0.501 267.05722 2.211 270.057526 0.472 272.052612 9.247 279.124664 4.001 290.063507 1.127 295.052155 2.97 297.047546 0.499 299.130035 0.532 315.058167 11.641 333.068695 36.189999 358.101471 0.72 479.163727 13.516 END IONS BEGIN IONS TITLE=CCMSLIB00010142828 PEPMASS=479.164 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=MCE-DRUG NAME=Senaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35) INCHIAUX=VBTUJTGLLREMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142828 SCANS=13104 68.049522 3.171 69.992554 2.368 83.02919 1.338 84.037109 4.011 91.054192 4.057 96.055733 8.656 105.033722 3.2 107.02935 4.657 108.037216 23.754999 108.055656 2.475 109.044937 5.863 120.055824 7.078 121.063286 1.739 122.071388 7.129 129.070038 1.61 130.065338 2.461 131.049194 1.848 133.028717 2.101 134.040512 2.154 136.032211 41.032001 137.039917 57.382999 140.02713 4.273 146.071655 1.675 148.087097 1.855 149.713867 1.331 150.035187 2.213 151.039276 50.865002 153.035049 18.652 156.081223 3.534 158.060333 18.250999 159.068253 3.191 162.090424 1.663 163.097977 15.251 164.014618 28.247 172.076172 8.164 173.524506 2.184 173.528076 2.019 177.051071 1.727 178.030396 1.488 178.066788 16.934999 184.076111 17.145 189.077194 1.321 196.056915 1.922 216.062759 7.134 218.041931 34.488998 224.051376 6.922 226.067276 3.992 239.061981 2.992 244.057709 10.985 251.129272 2.316 252.046234 3.687 261.113831 4.97 264.102448 1.385 267.057312 6.11 270.057526 1.303 272.052673 25.551001 279.124664 11.054 290.063507 3.114 295.052185 8.207 299.130035 1.471 315.058319 32.166 333.068726 100.0 358.101471 1.99 479.163727 37.347 END IONS BEGIN IONS TITLE=CCMSLIB00010142829 PEPMASS=479.164 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=MCE-DRUG NAME=Senaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35) INCHIAUX=VBTUJTGLLREMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142829 SCANS=13105 68.049599 5.526 69.992554 4.127 83.02919 2.332 84.037109 6.99 91.054367 7.07 96.055862 14.271 105.033722 5.577 107.02935 8.116 108.037224 41.396999 108.055695 4.313 109.044937 10.216 120.055931 12.335 122.071541 10.704 129.070038 2.805 130.065338 4.289 131.049194 3.22 133.028717 3.661 134.040512 3.754 136.032242 71.504997 137.040024 100.0 140.02713 7.447 146.071518 2.919 148.087097 3.233 150.035187 3.857 151.039322 88.640999 153.035049 32.505001 156.081299 6.158 158.060516 31.806 159.068192 4.305 162.090805 2.226 163.09816 9.692 164.014648 49.226002 172.07637 14.228 173.527863 3.124 177.051071 3.009 178.030396 2.593 178.06691 29.511999 184.076324 16.125999 196.056915 3.35 216.062759 12.433 218.041977 60.102001 224.051376 12.062 226.06749 6.957 239.061981 5.214 244.057785 19.143 252.046234 6.424 261.114227 4.465 267.057312 10.648 270.057526 2.271 272.052765 44.527 279.126343 2.289 290.063507 5.427 295.052338 14.301 315.05835 28.312 333.06897 65.311996 END IONS BEGIN IONS TITLE=CCMSLIB00010142830 PEPMASS=479.164 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=MCE-DRUG NAME=Senaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35) INCHIAUX=VBTUJTGLLREMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142830 SCANS=13106 91.053894 6.854 137.0392 3.379 149.713867 3.564 163.097382 9.826 173.524506 5.849 279.123932 8.703 299.130035 3.939 315.059021 3.194 333.068451 28.499001 479.163727 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142831 PEPMASS=479.164 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=MCE-DRUG NAME=Senaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35) INCHIAUX=VBTUJTGLLREMNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142831 SCANS=13107 68.049423 2.333 91.054214 3.069 96.055611 8.656 108.037102 2.041 108.055611 1.781 120.055641 4.36 121.063286 1.739 122.071259 7.129 136.032028 6.872 137.03981 54.512001 146.071823 1.317 151.039124 17.424999 153.03508 5.034 156.081039 1.383 158.06015 17.181 159.068314 3.191 162.090118 1.663 163.098053 15.251 164.014404 4.102 172.075836 4.92 173.528259 2.019 178.06665 15.124 184.075989 17.145 189.077194 1.321 218.041458 3.307 226.066895 2.117 244.057129 1.32 251.129272 2.316 261.113647 4.97 264.102448 1.385 272.052429 9.171 279.124664 11.054 295.05191 4.472 315.058258 32.166 333.068665 100.0 358.101471 1.99 END IONS BEGIN IONS TITLE=CCMSLIB00010142832 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142832 SCANS=13108 44.021545 1.605 44.023609 2.126 55.054085 19.226 88.075409 1.177 91.053772 1.415 114.091202 0.983 149.714157 2.064 149.717651 2.47 173.52092 1.512 173.523956 1.63 173.527161 0.542 173.532028 1.276 209.071167 7.782 214.122711 1.305 311.107452 2.1 312.114227 1.702 324.114594 3.214 325.122437 4.821 326.129669 6.096 327.137421 9.533 337.122131 5.192 338.130585 2.641 339.137512 4.743 340.145142 5.297 342.161072 4.189 351.136505 1.218 352.145294 8.214 353.153595 4.259 354.160919 1.601 366.160736 3.353 368.176483 1.418 380.177002 1.386 381.185028 39.909 396.176636 0.662 396.207336 100.0 483.27536 37.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010142833 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142833 SCANS=13109 44.021545 1.605 44.023987 2.126 55.054085 19.226 88.075409 1.177 91.053772 1.415 114.091202 0.983 173.52092 1.512 173.532028 1.276 209.071167 7.782 214.122711 1.305 311.107452 2.1 312.114227 1.702 324.114594 3.214 325.122437 4.821 326.129669 6.096 327.137421 9.533 337.122131 5.192 338.130585 2.641 339.137512 4.743 340.145142 5.297 342.161072 4.189 351.136505 1.218 352.145294 8.214 353.153595 4.259 354.160919 1.601 366.160736 3.353 368.177063 1.418 380.177002 1.386 381.185059 39.909 396.20755 100.0 483.27536 37.700001 END IONS BEGIN IONS TITLE=CCMSLIB00010142834 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142834 SCANS=13110 55.054085 48.174 88.075409 2.95 91.053894 2.687 114.091202 2.464 173.52092 3.789 209.071167 19.497999 214.122711 3.271 311.107452 5.261 312.114227 4.263 324.114594 8.054 325.122437 12.079 326.129669 15.274 327.137421 23.886 337.122131 13.009 338.130585 6.618 339.137512 11.885 340.145142 13.272 342.161072 10.497 351.136505 3.052 352.145294 20.582001 353.153595 10.672 354.160919 4.012 366.160736 8.401 368.177032 3.552 380.177002 3.472 381.185028 100.0 396.208588 39.008999 END IONS BEGIN IONS TITLE=CCMSLIB00010142835 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142835 SCANS=13111 44.021545 1.605 44.023987 2.126 91.05368 1.415 173.531448 1.276 368.177094 0.851 381.185822 0.813 396.207367 100.0 483.275543 8.785 END IONS BEGIN IONS TITLE=CCMSLIB00010142836 PEPMASS=483.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Alectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142836 SCANS=13112 173.532745 2.731 396.207581 92.578003 483.27533 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142837 PEPMASS=348.152 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=MCE-DRUG NAME=Eliprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142837 SCANS=13113 41.038605 0.222 42.033798 0.434 44.049511 0.194 50.015186 0.1 51.022991 1.335 53.038593 0.414 55.054134 1.912 56.049408 1.172 57.013535 0.358 59.029186 0.122 63.02298 0.21 67.054108 1.696 68.049286 0.578 69.069756 0.546 70.065041 0.215 75.022949 0.187 77.03862 0.712 78.04641 0.733 79.054031 0.594 81.06971 0.877 82.06498 1.282 82.532425 0.208 82.538483 0.152 83.029106 0.772 83.072891 0.237 89.038574 0.115 91.054115 0.608 94.065048 0.32 95.049149 4.073 95.072815 0.481 96.080673 3.92 102.046387 0.276 103.054176 33.698002 103.061417 0.626 103.066628 0.446 103.069977 0.301 104.061989 3.863 105.044785 0.597 109.042717 0.073 109.044739 62.433998 109.052353 0.96 109.05822 0.702 109.06192 0.484 109.067474 0.245 110.096451 0.179 115.054222 1.486 116.062126 0.076 117.057106 0.162 117.069962 0.203 118.065147 0.558 119.07296 0.704 121.044846 0.551 121.065193 0.354 123.060448 2.164 125.015274 5.71 126.023216 0.223 128.062073 0.442 129.069962 0.767 130.06517 2.779 131.072983 2.497 132.080719 0.761 133.044907 0.662 133.088821 0.162 134.052673 0.438 135.060486 10.916 135.073013 0.153 137.01535 0.458 138.023178 1.542 139.030945 73.174004 139.041138 0.948 139.056244 0.537 139.063766 0.238 143.08551 0.232 144.08078 0.428 145.088654 0.297 146.052567 0.082 147.060471 1.127 148.068359 1.022 149.076218 3.532 149.693344 0.071 149.697327 0.08 149.701096 0.1 149.704926 0.183 149.709229 0.356 149.713333 0.344 149.71666 0.42 149.718689 0.118 149.72113 0.308 149.725159 0.221 149.729156 0.173 149.732986 0.105 149.740585 0.067 150.072128 0.153 151.03125 0.402 154.041916 0.762 156.080688 0.182 157.088608 0.241 158.096588 0.429 160.112335 0.275 161.076218 0.313 163.092133 1.147 164.026443 0.889 166.042007 2.594 168.057755 3.019 171.104523 0.591 173.522049 0.192 173.525284 0.213 176.087784 0.171 178.042191 0.295 180.057846 1.938 182.073608 0.205 184.11235 0.416 186.128311 0.85 192.057755 0.918 192.118576 0.921 193.065781 1.325 194.073563 0.98 194.134369 0.264 204.118851 1.179 206.073761 1.611 218.07338 0.213 218.134583 0.375 220.0896 1.356 294.166534 1.065 295.173828 0.357 328.126373 0.189 330.050323 0.612 330.097687 0.157 330.105743 0.738 330.14267 100.0 330.214508 0.36 330.236053 0.634 348.053101 0.334 348.076721 0.315 348.102631 0.148 348.114594 0.609 348.153625 41.041 348.25354 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010142838 PEPMASS=348.152 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=MCE-DRUG NAME=Eliprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142838 SCANS=13114 41.038605 0.222 42.033798 0.434 44.049511 0.194 53.038513 0.283 55.054134 1.912 56.049377 1.172 67.054108 1.696 68.049286 0.578 69.069756 0.546 70.065041 0.215 77.038773 0.372 79.054031 0.594 81.06971 0.877 82.06498 1.282 82.532425 0.208 82.538483 0.152 83.029045 0.374 83.072891 0.237 91.054115 0.608 94.065048 0.32 95.048996 0.98 95.072815 0.481 96.080673 3.92 102.046257 0.276 103.054153 33.698002 103.061417 0.626 103.066628 0.446 103.069977 0.301 104.061958 3.863 105.044861 0.183 109.044731 62.433998 109.052353 0.96 109.05822 0.702 109.06192 0.484 109.067474 0.245 110.096451 0.179 115.054222 1.486 117.057106 0.162 117.069962 0.203 118.065147 0.558 119.07296 0.704 121.044846 0.551 121.065193 0.354 123.060448 2.164 125.015274 5.71 126.023216 0.223 128.062073 0.442 129.069962 0.767 130.06517 2.779 131.072983 2.497 132.080704 0.761 133.044907 0.662 133.088989 0.162 134.052673 0.438 135.060486 10.916 135.073013 0.153 137.01535 0.458 138.023178 1.542 139.030945 73.174004 139.041138 0.948 139.056244 0.537 139.063766 0.238 143.08551 0.232 144.08078 0.428 145.088654 0.297 147.060471 1.127 148.068359 1.022 149.076218 3.532 149.709396 0.356 150.072128 0.153 151.03125 0.402 154.041916 0.762 156.080688 0.182 157.088608 0.241 158.096588 0.429 160.112335 0.275 161.076218 0.313 163.092133 1.147 164.026443 0.889 166.042007 2.594 168.057816 3.019 171.104523 0.591 173.521683 0.192 176.087784 0.171 178.042191 0.295 180.057846 1.938 182.073608 0.205 184.11235 0.416 186.128311 0.85 192.05777 0.918 192.118637 0.837 193.065781 1.325 194.073608 0.98 194.134369 0.264 204.118851 1.179 206.073761 1.611 218.07338 0.213 218.134583 0.375 220.0896 1.356 294.166534 1.065 295.173828 0.357 328.126373 0.189 330.050323 0.612 330.097687 0.157 330.105743 0.738 330.1427 100.0 330.214508 0.36 330.236053 0.634 348.053101 0.334 348.076721 0.315 348.102631 0.148 348.114594 0.609 348.153625 41.041 348.25354 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010142839 PEPMASS=348.152 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=MCE-DRUG NAME=Eliprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142839 SCANS=13115 41.038605 0.304 42.033798 0.593 44.049511 0.265 53.038513 0.387 55.054134 2.613 56.049377 1.602 67.054085 2.318 68.049286 0.789 69.069756 0.746 70.065041 0.294 77.038773 0.508 79.054031 0.811 81.06971 1.199 82.06498 1.751 83.029045 0.511 83.072891 0.324 91.054115 0.83 94.065048 0.437 95.048996 1.339 95.072815 0.657 96.080658 5.357 102.046257 0.377 103.054146 46.053001 103.061417 0.855 103.066628 0.609 103.069977 0.412 104.061958 5.279 105.044861 0.25 109.044724 85.322998 109.052353 1.311 109.05822 0.959 109.06192 0.661 109.067474 0.335 110.096451 0.245 115.054222 2.031 117.057106 0.221 117.069962 0.278 118.065147 0.763 119.07296 0.963 121.044846 0.753 121.065193 0.484 123.060448 2.957 125.015274 7.803 126.023216 0.304 128.062073 0.604 129.069962 1.049 130.06517 3.798 131.072983 3.412 132.080704 1.04 133.044907 0.905 133.088989 0.222 134.052673 0.599 135.060471 14.918 135.073013 0.209 137.01535 0.625 138.023178 2.107 139.030914 100.0 139.041138 1.296 139.056244 0.734 139.063766 0.325 143.08551 0.317 144.08078 0.584 145.088654 0.405 147.060471 1.54 148.068359 1.396 149.076218 4.827 150.072128 0.209 151.03125 0.55 154.041916 1.042 156.080688 0.249 157.088608 0.329 158.096588 0.587 160.112335 0.375 161.076218 0.427 163.092178 1.567 164.026443 1.215 166.041992 3.544 168.05777 3.316 171.104523 0.808 176.087784 0.233 178.042191 0.404 180.057892 2.649 182.073776 0.28 184.11235 0.568 186.128311 1.162 192.05777 1.254 192.118393 0.9 193.065781 1.811 194.073593 1.339 194.134506 0.333 204.118851 1.611 206.073761 2.201 218.07338 0.291 218.134583 0.512 220.089584 1.853 294.166534 1.456 295.173737 0.475 328.126373 0.258 330.097687 0.215 330.143219 3.937 END IONS BEGIN IONS TITLE=CCMSLIB00010142840 PEPMASS=348.152 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=MCE-DRUG NAME=Eliprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142840 SCANS=13116 67.054344 0.162 82.532425 0.208 82.538483 0.152 96.080833 0.441 103.054535 0.341 109.044968 2.152 135.060699 0.5 139.031158 10.707 163.092026 0.488 166.042175 0.263 168.057877 3.019 173.520874 0.186 180.057465 0.236 182.073441 0.202 192.118759 0.837 194.073624 0.614 194.134247 0.264 204.11879 0.15 220.089691 0.24 295.17392 0.357 330.049927 0.612 330.142487 100.0 330.214508 0.36 330.236053 0.634 348.102631 0.148 348.153107 8.3 END IONS BEGIN IONS TITLE=CCMSLIB00010142841 PEPMASS=348.152 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=MCE-DRUG NAME=Eliprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142841 SCANS=13117 139.03096 1.114 149.709396 0.673 168.057495 0.419 173.522476 0.363 192.118881 0.407 330.050995 0.724 330.105743 1.395 330.143066 100.0 348.053101 0.631 348.076721 0.594 348.114594 1.151 348.153748 77.538002 348.25354 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010142853 PEPMASS=443.194 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=MCE-DRUG NAME=AZD9496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 INCHIAUX=DFBDRVGWBHBJNR-BBNFHIFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142853 SCANS=13129 41.03867 0.646 42.03392 5.087 44.049557 1.516 47.029221 3.996 53.038631 3.578 55.05426 68.332001 56.049519 1.98 57.069962 0.729 68.049461 1.041 70.065086 3.5 71.085556 0.801 79.054214 2.233 81.06987 15.533 96.08078 1.84 98.09642 100.0 98.099442 1.226 115.054298 2.963 118.102608 71.432999 118.11068 1.062 140.049713 0.508 142.065216 1.83 149.71611 3.151 173.524612 1.81 173.529678 1.504 173.534393 1.002 259.079498 1.021 260.087402 1.218 288.082306 0.64 326.099548 6.655 END IONS BEGIN IONS TITLE=CCMSLIB00010142854 PEPMASS=443.194 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=MCE-DRUG NAME=AZD9496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 INCHIAUX=DFBDRVGWBHBJNR-BBNFHIFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142854 SCANS=13130 55.054115 10.922 70.064949 2.268 81.069786 8.375 98.096313 64.129997 118.102592 100.0 118.11068 1.486 173.529678 2.106 173.534393 1.402 326.099945 6.896 END IONS BEGIN IONS TITLE=CCMSLIB00010142855 PEPMASS=443.194 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=MCE-DRUG NAME=AZD9496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 INCHIAUX=DFBDRVGWBHBJNR-BBNFHIFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142855 SCANS=13131 55.054115 17.031 70.064949 3.537 81.069786 13.06 98.096321 100.0 118.102623 32.951 173.534393 2.187 END IONS BEGIN IONS TITLE=CCMSLIB00010142856 PEPMASS=443.194 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=MCE-DRUG NAME=AZD9496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 INCHIAUX=DFBDRVGWBHBJNR-BBNFHIFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142856 SCANS=13132 98.096306 9.266 118.102585 100.0 118.11068 1.486 173.529602 2.106 326.099701 6.896 END IONS BEGIN IONS TITLE=CCMSLIB00010142857 PEPMASS=443.194 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=MCE-DRUG NAME=AZD9496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 INCHIAUX=DFBDRVGWBHBJNR-BBNFHIFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142857 SCANS=13133 98.096306 12.118 118.102585 100.0 173.52977 1.633 326.100311 4.875 END IONS BEGIN IONS TITLE=CCMSLIB00010142858 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142858 SCANS=13134 41.038658 0.985 41.907185 0.123 41.908936 0.163 43.029213 0.168 50.015141 0.321 51.022968 2.235 52.803616 0.28 52.806885 0.335 53.038654 0.51 53.516491 0.055 56.049541 0.231 60.269032 0.096 62.015079 0.303 63.022923 2.244 64.777344 0.17 65.038559 21.218 65.041237 0.092 71.277573 0.08 71.530762 0.189 77.038635 0.23 78.046471 0.493 79.054245 2.524 81.069878 8.873 81.07473 0.136 87.022949 0.08 89.038559 0.085 90.046494 0.074 91.050766 0.063 91.054222 52.226002 91.056801 0.839 91.05954 0.443 91.064514 0.215 91.067574 0.193 95.049156 0.293 98.09642 0.704 102.046486 1.655 103.041779 0.063 103.05423 0.067 104.049545 5.525 105.044884 0.068 105.057381 1.28 106.065208 0.311 112.01815 0.057 114.04657 0.091 115.054474 0.063 116.049599 0.105 116.106918 0.414 117.057373 0.142 125.015411 0.129 127.041756 0.479 128.049576 1.897 129.044922 0.117 129.057373 3.763 130.065231 1.384 131.060501 1.869 132.068314 0.973 140.049576 0.287 144.04451 0.072 146.060135 0.632 149.705338 0.098 149.709229 0.196 149.713898 0.2 149.716156 0.45 149.719406 0.152 149.726883 0.094 150.046448 0.065 153.044876 0.369 154.052643 0.394 155.050751 0.07 155.052963 0.189 155.057709 0.454 155.060425 23.586 155.067963 0.176 155.072266 0.061 156.055817 0.079 156.068237 2.848 158.015015 0.09 159.02298 0.064 161.038635 1.242 162.046432 0.5 163.054306 1.697 164.049561 0.235 164.062088 0.148 165.070023 0.229 167.060654 0.055 171.055496 0.087 173.515106 0.138 173.521835 0.216 173.5242 0.239 173.52951 0.18 175.054535 0.083 176.062317 0.074 177.05748 0.121 177.070084 0.201 178.077942 0.106 179.085739 0.116 180.055878 0.92 180.080978 0.094 181.063644 0.137 182.071548 1.537 185.038651 0.801 186.033905 0.197 186.046524 0.688 187.041626 0.15 187.054321 7.142 188.049561 2.526 188.06218 1.275 189.044754 0.095 189.057434 0.675 189.070084 1.923 190.065262 2.179 190.077972 0.244 191.060455 0.077 191.073227 0.074 191.085785 0.061 192.08075 0.065 193.064972 0.102 193.088882 0.338 194.060181 0.069 194.071426 0.112 195.080856 0.106 200.049576 0.116 201.057388 0.269 202.065247 0.242 203.073212 0.305 203.085556 0.071 204.0811 2.809 205.076294 0.123 205.089111 0.059 206.096817 0.09 207.067947 0.143 210.034073 0.33 211.04184 0.585 212.049652 9.132 213.044998 0.299 213.057526 4.038 214.053101 0.207 214.05545 0.118 214.065323 20.726 214.074997 0.095 214.077347 0.133 215.060608 2.142 215.073196 0.815 216.068497 0.568 216.081177 3.551 217.052399 0.112 217.076385 2.89 217.088928 1.353 218.060272 0.117 218.084259 0.173 219.092056 0.192 220.075989 0.141 226.05275 0.11 226.065247 0.071 227.060791 0.115 227.073502 0.098 228.068481 0.075 228.080933 0.182 229.07634 0.553 230.084259 0.31 230.096771 0.094 231.068085 0.162 231.080246 0.133 231.092041 11.969 231.105682 0.077 232.075912 0.095 232.087234 0.107 232.094254 0.052 232.09993 0.439 233.071152 0.251 233.095261 0.074 233.107346 0.267 237.045151 0.07 238.052872 0.072 238.065277 0.059 239.060577 3.394 240.054321 0.073 240.062836 0.128 240.068375 11.269 240.082397 0.072 241.049713 0.067 241.057465 0.134 241.061951 0.328 241.064667 0.264 241.076248 45.428001 241.084457 0.08 241.08786 0.226 241.09082 0.326 241.094742 0.101 241.099152 0.082 242.071747 0.185 242.084091 6.183 243.079315 1.044 243.091934 1.896 244.087234 8.004 245.071152 0.226 245.106689 0.147 253.075943 0.085 254.071671 0.248 254.084076 0.095 255.091873 0.874 256.063385 0.23 256.08725 0.731 257.095093 4.14 257.10437 0.201 257.107239 0.063 258.078979 0.129 258.087006 0.088 258.102814 13.324 258.115479 0.058 258.118713 0.089 259.046814 0.219 259.075867 0.06 259.0849 0.105 259.087585 0.414 259.09433 0.463 259.097595 0.284 259.110535 69.718002 259.123444 0.38 259.126678 0.435 259.13147 0.187 259.1409 0.069 259.160004 0.156 259.175476 0.285 260.113525 0.092 260.115631 0.128 265.063995 0.092 265.076416 0.088 266.071564 0.765 267.079468 2.192 268.087311 6.277 269.095062 0.39 270.1026 0.058 271.098236 0.225 272.118652 0.318 281.094971 0.08 282.102783 0.157 284.105804 0.138 285.089722 0.071 285.095154 0.278 285.09903 0.167 285.106964 0.231 285.113892 37.042 285.128662 0.225 285.132324 0.261 285.137878 0.09 285.187836 0.128 286.046783 0.284 286.09198 0.159 286.0979 0.67 286.102966 0.804 286.107269 0.728 286.114777 1.4 286.121704 100.0 286.136566 0.067 286.140442 0.534 286.145905 0.185 286.179749 0.215 286.196838 0.329 286.218811 0.126 287.128723 0.355 299.129761 0.845 325.144409 0.118 350.165375 1.844 360.1492 0.144 366.184143 0.199 377.176178 7.745 384.195068 0.771 457.237915 0.357 475.249298 16.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010142859 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142859 SCANS=13135 41.907185 0.243 41.90937 0.322 52.803616 0.553 52.806885 0.661 53.038654 1.008 56.049541 0.457 65.038612 1.573 79.054237 4.989 81.069878 17.542 81.07473 0.269 91.054237 53.033001 91.059563 0.876 91.064514 0.426 91.067574 0.382 95.049065 0.296 98.09642 1.391 116.106918 0.819 125.015411 0.254 149.709229 0.388 155.060455 0.799 156.068359 0.643 173.515106 0.272 173.52121 0.427 173.523224 0.457 173.52951 0.356 182.071564 0.431 231.09166 0.359 233.106857 0.407 241.076706 1.436 242.084167 0.561 243.091415 0.368 244.087677 1.2 245.106308 0.291 255.091873 1.728 257.10437 0.397 258.102966 3.259 259.046814 0.433 259.110565 72.653999 259.160004 0.308 259.175476 0.563 260.116486 0.254 268.087219 0.775 269.095093 0.567 271.098175 0.256 272.118744 0.629 282.102661 0.311 285.114105 36.291 285.187836 0.252 286.046783 0.562 286.121765 100.0 286.179749 0.426 286.196838 0.65 286.218811 0.25 287.127289 0.531 299.129974 1.671 325.144409 0.233 350.165375 3.646 360.1492 0.285 366.184143 0.393 377.176331 15.311 384.195068 1.524 457.237915 0.705 475.249298 32.019001 END IONS BEGIN IONS TITLE=CCMSLIB00010142860 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142860 SCANS=13136 173.52951 94.045998 259.110535 67.582001 286.121796 100.0 377.176605 94.819 END IONS BEGIN IONS TITLE=CCMSLIB00010142861 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142861 SCANS=13137 53.038654 1.388 56.049534 0.566 65.038597 2.165 79.05423 6.867 81.069855 24.143999 81.07473 0.37 91.054214 72.994003 91.059708 1.205 91.064514 0.586 91.067574 0.526 95.049065 0.407 98.096344 0.925 155.060455 1.1 156.068359 0.885 173.514786 0.326 182.071472 0.593 231.09166 0.494 233.107422 0.467 241.076706 1.977 242.084167 0.772 243.091415 0.506 244.087677 1.651 245.106308 0.401 255.091919 2.378 257.10437 0.546 258.103027 4.485 259.046814 0.595 259.110565 100.0 259.160004 0.424 259.175476 0.774 260.116486 0.35 268.087219 1.066 269.095093 0.78 271.098175 0.352 272.118774 0.616 282.102661 0.427 285.114075 49.950001 285.187836 0.347 286.121765 71.545998 287.128265 0.517 299.1297 1.385 325.144409 0.321 350.165497 0.432 377.176605 1.364 END IONS BEGIN IONS TITLE=CCMSLIB00010142862 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142862 SCANS=13138 41.907185 0.759 41.90937 1.004 52.803616 1.728 52.806885 2.066 81.069611 0.999 91.053917 1.262 98.096313 0.737 116.106575 2.016 149.709229 1.213 173.515381 0.85 173.523224 1.429 259.110321 6.286 286.121765 6.066 350.165283 7.837 377.176361 47.818001 384.195038 1.396 457.237915 2.201 475.249298 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142863 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142863 SCANS=13139 56.049545 0.457 65.038681 0.339 79.054268 1.688 81.069908 12.328 91.054268 34.171001 91.059341 0.581 98.096474 1.391 116.107185 0.819 125.015411 0.254 173.52121 0.427 182.071686 0.331 233.1064 0.407 255.091766 0.747 258.102753 0.836 259.110596 31.749001 272.118713 0.629 285.114227 10.535 286.046783 0.562 286.121765 100.0 286.179749 0.426 286.196838 0.65 286.218811 0.25 287.126617 0.531 299.130157 1.671 350.165436 3.646 360.1492 0.285 366.184143 0.393 377.17627 12.485 384.195068 1.524 END IONS BEGIN IONS TITLE=CCMSLIB00010142864 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142864 SCANS=13140 53.038654 1.388 56.049534 0.566 65.038597 2.165 79.05423 6.867 81.069862 24.143999 81.07473 0.37 91.054222 72.994003 91.059708 1.205 91.064514 0.586 91.067574 0.526 95.049065 0.407 98.096344 0.925 155.060455 1.1 156.068359 0.885 173.514786 0.326 182.071472 0.593 231.09166 0.494 233.107422 0.467 241.076706 1.977 242.084167 0.772 243.091415 0.506 244.087677 1.651 245.106308 0.401 255.091919 2.378 257.10437 0.546 258.103027 4.485 259.046814 0.595 259.110565 100.0 259.160004 0.424 259.175476 0.774 260.116486 0.35 268.087219 1.066 269.095093 0.78 271.098175 0.352 272.118774 0.616 282.102661 0.427 285.114075 49.950001 285.187836 0.347 286.121765 71.545998 287.128265 0.517 299.1297 1.385 325.144409 0.321 350.165497 0.432 377.176605 1.364 END IONS BEGIN IONS TITLE=CCMSLIB00010142865 PEPMASS=475.249 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=MCE-DRUG NAME=Metarrestin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1c2c(ncn1[C@H]1CC[C@H](O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 INCHI=InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26- INCHIAUX=WSMXAUJFLWRPNT-DIVCQZSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142865 SCANS=13141 41.907185 0.759 41.90937 1.004 52.803616 1.728 52.806885 2.066 81.069611 0.999 91.053917 1.262 98.096313 0.737 116.106575 2.016 149.709229 1.213 173.523224 1.429 259.110321 6.286 286.121765 6.066 350.165283 7.837 377.176361 47.818001 384.195038 1.396 457.237915 2.201 475.249298 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142866 PEPMASS=634.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Golvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1 INCHI=InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) INCHIAUX=UQRCJCNVNUFYDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142866 SCANS=13142 42.033901 5.424 43.041725 0.246 44.049545 1.138 46.045319 0.18 53.038628 0.714 55.054253 42.028999 56.04948 23.747 57.069912 0.428 58.065144 4.774 67.054222 2.155 69.033447 0.521 69.057274 0.319 70.065102 0.282 82.065102 1.107 84.077744 0.258 84.080704 73.061996 84.083054 1.137 95.036491 0.252 99.091637 0.615 101.107269 16.537001 110.040031 0.222 111.047882 0.347 113.107269 0.191 120.031815 0.583 126.03476 0.284 133.044769 0.898 138.034882 0.255 146.04007 0.898 149.706131 0.58 149.713821 0.698 149.716278 1.732 149.720123 1.041 149.729568 0.4 153.044739 0.545 158.04007 0.419 159.047958 0.332 160.055664 0.18 164.05072 0.194 173.051071 0.959 173.516632 0.594 173.52356 1.004 173.526886 0.927 174.035095 2.394 183.035248 0.178 184.168472 0.3 184.173203 0.562 184.180954 100.0 184.190582 0.801 184.193329 0.176 187.042923 0.663 188.05069 0.725 201.045959 0.528 206.061356 3.069 221.072235 0.396 229.041092 0.826 230.048676 0.234 246.06752 2.017 247.051605 3.209 272.047028 8.559 340.073303 1.098 451.123383 2.11 END IONS BEGIN IONS TITLE=CCMSLIB00010142867 PEPMASS=634.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Golvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1 INCHI=InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) INCHIAUX=UQRCJCNVNUFYDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142867 SCANS=13143 55.054005 3.116 56.049225 4.996 84.080429 27.274 101.10701 11.345 149.706253 1.099 149.719803 1.972 149.729996 0.759 173.516632 1.126 173.522171 1.863 173.527435 1.757 184.181015 100.0 188.050491 1.154 206.061325 3.48 246.067535 3.013 272.047089 16.216 340.074219 1.02 451.123688 3.998 END IONS BEGIN IONS TITLE=CCMSLIB00010142868 PEPMASS=634.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Golvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1 INCHI=InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) INCHIAUX=UQRCJCNVNUFYDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142868 SCANS=13144 55.054005 11.426 56.049225 18.319 84.080399 100.0 101.106979 41.596001 173.527435 6.441 184.18074 26.176001 188.050491 4.23 206.061447 12.76 246.067535 11.048 272.047089 59.455002 340.074219 3.741 END IONS BEGIN IONS TITLE=CCMSLIB00010142869 PEPMASS=634.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Golvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1 INCHI=InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) INCHIAUX=UQRCJCNVNUFYDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142869 SCANS=13145 84.080551 7.556 101.107079 5.828 173.516632 1.131 184.181015 100.0 206.060806 0.845 451.123871 4.017 END IONS BEGIN IONS TITLE=CCMSLIB00010142870 PEPMASS=634.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Golvatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1 INCHI=InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) INCHIAUX=UQRCJCNVNUFYDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142870 SCANS=13146 149.706253 1.099 149.719803 1.972 149.729996 0.759 173.522171 1.863 184.181046 100.0 451.123291 1.981 END IONS BEGIN IONS TITLE=CCMSLIB00010142871 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142871 SCANS=13147 43.017784 5.298 48.250732 0.936 51.022972 2.561 52.026295 0.604 53.038612 1.474 54.041943 0.436 55.054104 1.495 56.049271 1.197 59.048996 1.231 63.022934 1.041 65.038574 6.692 66.046379 0.927 74.015083 0.738 75.022942 0.644 76.030701 0.895 77.038551 4.311 78.041924 1.254 78.046356 1.334 79.054138 1.189 81.069717 1.181 83.04908 1.255 84.08065 20.087 84.086578 0.911 85.064667 1.364 85.084007 5.047 86.01519 0.406 87.022919 0.985 87.043869 1.441 89.038559 6.876 90.041939 2.776 90.046379 11.58 91.049728 1.829 91.054199 19.688 92.062004 2.355 93.069702 1.1 94.065109 0.49 95.049133 18.858 95.085258 1.616 96.052483 5.643 97.064751 1.204 98.015083 1.0 99.022942 0.704 102.046387 1.486 103.049782 0.626 103.054199 20.393999 104.049423 1.061 104.057549 8.986 104.062073 0.915 105.044724 3.122 105.052605 0.404 105.069824 2.549 106.048073 1.063 107.048927 1.332 107.072845 1.41 107.085388 1.65 109.064781 1.986 111.022896 0.979 113.038635 0.456 115.054214 2.125 116.049553 0.496 117.057274 13.006 117.059807 0.446 117.069649 1.964 118.060654 5.779 118.065109 29.421 119.072922 6.085 119.085472 2.071 120.080818 3.942 121.065079 0.912 121.088623 2.279 122.015091 1.301 122.096352 8.492 123.02301 0.587 123.080482 1.988 126.046425 2.21 128.049454 1.922 128.062012 3.379 129.052887 0.885 129.057236 0.864 129.065399 0.796 129.069794 2.313 130.060593 0.655 130.065125 43.995998 130.067474 0.523 131.062332 1.055 131.068481 23.749001 131.073074 0.665 131.085678 1.855 132.080795 9.761 133.06488 2.341 133.088623 12.701 134.09642 100.0 134.098709 1.057 135.080521 3.541 137.038544 0.664 139.05423 1.624 140.049438 0.793 141.052734 0.497 141.069962 1.162 141.091141 1.447 142.077637 0.497 143.085739 1.575 145.064819 1.754 145.101196 1.103 146.060104 0.632 146.09668 2.181 147.063232 0.413 147.080566 2.125 147.104263 1.245 148.075668 2.076 148.112122 26.768999 149.096085 1.221 149.712814 1.461 149.716461 2.485 149.720016 2.536 150.046463 4.388 152.062103 15.031 152.082016 1.203 153.069916 2.719 155.060394 1.265 155.085403 2.26 156.063858 0.608 156.068222 2.511 157.064926 2.878 157.068466 0.432 157.071838 1.312 157.07608 83.855003 157.101059 1.634 158.073227 3.462 158.079453 55.409 158.096512 0.466 159.080551 4.748 160.112259 1.805 161.038589 0.625 161.096313 2.096 162.046463 0.747 163.054321 3.999 164.062134 2.196 165.070007 15.858 167.085876 1.352 169.101181 1.724 171.103394 0.878 172.111801 1.035 173.096481 2.52 173.519318 0.976 173.522385 1.521 173.524979 1.668 174.104263 1.109 174.128571 1.22 179.085892 1.301 181.101883 1.518 183.117432 1.156 185.096664 1.392 185.119278 0.878 186.128159 0.958 187.112183 1.07 192.093262 0.937 193.102066 1.349 195.117218 1.08 197.096191 1.205 199.097763 1.969 199.112228 0.919 200.101349 1.888 207.117249 0.98 208.112289 0.922 210.128647 1.313 211.112411 1.804 211.135147 1.001 213.128036 1.537 215.107056 2.433 222.128525 3.644 223.111847 1.301 223.136612 2.051 224.144394 2.354 225.127777 3.824 225.151154 0.865 226.159088 1.176 227.143906 1.288 230.131073 9.155 236.144775 2.024 237.127899 0.92 238.159714 4.253 245.154022 1.274 248.144821 1.163 249.152725 1.156 250.160431 1.629 251.143387 3.005 252.149994 1.148 253.159012 11.625 260.144745 2.148 261.151917 1.389 262.160095 1.597 263.168579 1.505 264.175262 0.876 268.169189 1.194 269.153656 2.247 273.149628 1.953 273.153351 0.982 274.160736 2.292 275.169006 1.489 276.174225 0.985 277.159241 3.033 280.17038 1.056 288.176056 2.234 292.169647 0.93 294.185608 1.155 295.169891 6.464 300.176605 1.302 313.180328 6.425 315.199402 3.14 346.216766 1.768 350.172607 11.31 351.17514 36.601002 358.217834 1.722 364.226959 0.898 373.239197 1.111 376.227509 10.054 416.258606 1.569 419.245728 1.116 434.199097 0.966 434.26947 46.881001 END IONS BEGIN IONS TITLE=CCMSLIB00010142872 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142872 SCANS=13148 43.017784 9.567 48.250732 1.69 55.054104 2.701 56.049271 2.162 59.048996 2.223 79.054024 2.147 81.069717 2.132 83.04908 2.265 84.08065 36.275002 84.086578 1.646 85.064667 2.464 85.084007 9.114 87.043869 2.602 91.05407 5.628 93.069702 1.986 95.085258 2.919 97.064751 2.175 105.069763 4.604 107.048927 2.405 107.072845 2.546 107.085388 2.979 109.064781 3.586 117.057266 4.451 117.069649 3.546 118.060921 2.276 119.085472 3.739 120.080833 3.651 121.065079 1.648 121.088615 4.115 122.096352 15.335 123.080482 3.59 129.069702 4.177 130.065155 20.044001 131.068497 10.181 131.085678 3.349 132.081192 1.842 133.064972 4.227 133.088699 3.85 134.096466 100.0 135.080521 6.395 141.070114 1.653 141.091141 2.613 143.085739 2.845 145.064865 3.168 145.101196 1.993 146.097031 2.013 147.080658 3.838 147.104218 2.248 148.075546 2.716 148.112167 25.820999 149.096085 2.205 149.71167 2.107 149.719864 4.579 152.082016 2.173 155.085403 4.081 157.076187 94.290001 157.100922 2.95 158.079514 62.254002 159.080597 8.575 160.112259 3.26 161.096313 3.786 167.085876 2.442 169.101181 3.113 171.103394 1.586 172.111801 1.87 173.096481 4.55 173.519318 1.763 173.522385 2.747 173.525543 3.011 174.104263 2.002 174.128571 2.203 179.085892 2.35 181.101883 2.742 183.117432 2.088 185.096664 2.513 185.119278 1.585 186.128159 1.73 187.112183 1.932 192.093262 1.693 193.102066 2.437 195.117218 1.95 197.096191 2.177 199.097763 3.556 199.112228 1.66 200.101349 3.409 207.117249 1.769 208.112289 1.664 210.128647 2.371 211.112411 3.258 211.135147 1.807 213.128036 2.776 215.107056 4.393 222.128525 6.58 223.111847 2.35 223.136612 3.704 224.144394 4.252 225.127777 6.906 225.151154 1.562 226.159088 2.123 227.143906 2.325 230.131073 16.532 236.144775 3.655 237.127899 1.661 238.159714 7.68 245.154022 2.301 248.144821 2.101 249.152725 2.088 250.160431 2.942 251.143387 5.427 252.149994 2.073 253.159012 20.993 260.144745 3.879 261.151917 2.508 262.160095 2.885 263.168579 2.718 264.175262 1.582 268.169189 2.155 269.153656 4.059 273.149628 3.526 273.153351 1.774 274.160736 4.139 275.169006 2.689 276.174225 1.779 277.159241 5.477 280.17038 1.907 288.176056 4.035 292.169647 1.679 294.185608 2.085 295.169891 11.673 300.176605 2.351 313.180328 11.603 315.199402 5.671 346.216766 3.192 350.172607 20.424 351.17514 66.097 358.217834 3.109 364.226959 1.621 373.239197 2.006 376.227509 18.157 416.258606 2.834 419.245728 2.015 434.199097 1.744 434.26947 84.661003 END IONS BEGIN IONS TITLE=CCMSLIB00010142873 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142873 SCANS=13149 43.01775 9.567 55.054104 2.701 56.049271 2.162 59.048996 2.223 79.054024 2.147 81.069717 2.132 83.04908 2.265 84.080566 36.275002 84.086578 1.646 85.0839 9.114 87.043869 2.602 91.05407 5.628 93.069702 1.986 95.085258 2.919 97.064751 2.175 105.069763 4.604 107.048927 2.405 107.072845 2.546 107.085388 2.979 109.064781 3.586 117.057266 4.451 117.069649 3.546 118.060921 2.276 119.085396 3.739 120.080833 3.651 121.065079 1.648 121.088615 4.115 122.096352 6.065 123.080513 2.862 129.069702 4.177 130.065155 20.044001 131.068497 10.181 131.085678 3.349 132.081192 1.842 133.064972 4.227 133.088699 3.85 134.096481 100.0 135.080429 6.395 141.070114 1.653 143.085739 2.845 145.064865 3.168 145.101196 1.993 146.097031 2.013 147.080566 3.838 147.104218 2.248 148.075455 2.716 148.112244 25.820999 149.096085 1.509 149.71167 2.107 152.082016 2.173 155.085403 4.081 157.076202 94.290001 157.100922 2.95 158.079544 62.254002 159.080643 8.575 160.112518 3.26 161.096313 3.786 167.085876 2.442 169.101181 3.113 171.103394 1.586 172.111801 1.87 173.096527 4.55 173.522446 2.193 174.104263 2.002 174.128571 2.203 179.085892 2.35 181.101883 2.742 183.117432 2.088 185.097305 1.775 185.119278 1.585 186.128159 1.73 187.112183 1.932 192.093262 1.693 193.102066 2.437 195.117218 1.95 197.096161 2.095 199.112228 1.66 207.117249 1.769 208.112289 1.664 210.128647 2.371 211.112122 2.283 211.135147 1.807 222.128525 6.58 223.136612 3.704 224.144394 4.252 225.127945 3.232 225.151154 1.562 227.144135 2.155 230.131226 16.532 236.144775 3.655 237.127899 1.661 238.160385 7.68 248.144821 2.101 249.152725 2.088 250.160431 2.942 253.159027 4.658 260.144745 3.879 261.151917 2.508 262.160095 2.885 263.168579 2.718 273.153351 1.774 274.160736 4.139 275.169006 2.689 276.174072 1.779 288.176422 4.035 300.176605 2.351 315.200134 5.671 END IONS BEGIN IONS TITLE=CCMSLIB00010142874 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142874 SCANS=13150 43.017975 2.253 84.080788 28.271999 85.06469 3.172 85.084152 6.934 97.064751 2.081 119.085556 2.587 122.09642 19.746 123.080452 4.623 134.096497 100.0 135.080719 3.695 141.091141 3.365 147.080765 4.571 148.075699 2.093 148.112167 27.867001 149.096085 2.839 157.076187 78.669998 158.079498 53.005001 159.080521 5.595 160.111725 2.074 173.09642 4.478 173.522339 3.538 185.096207 3.237 197.096222 2.803 199.097763 4.579 200.101349 4.389 211.11261 4.196 213.128036 3.575 215.107086 5.657 223.111847 3.026 225.127579 8.893 226.159088 2.734 227.143707 2.994 230.130463 5.477 238.158997 9.358 245.154022 2.963 251.143478 6.988 252.149994 2.669 253.158997 27.032 264.175262 2.037 268.169189 2.775 269.153412 5.226 273.149414 4.54 276.174377 2.079 277.159363 7.052 280.17038 2.455 288.175323 2.751 292.169647 2.162 294.185608 2.685 295.170013 15.031 313.180237 12.255 315.198151 4.298 346.216766 4.11 350.172394 9.629 351.175049 35.660999 358.217834 4.004 364.226959 2.087 373.239197 2.583 376.227448 23.379 416.258759 3.649 419.245728 2.595 434.269287 30.348 END IONS BEGIN IONS TITLE=CCMSLIB00010142875 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142875 SCANS=13151 48.250732 1.996 84.080635 17.975 85.064644 2.557 85.084061 3.672 119.085541 1.962 122.096275 14.823 134.096329 33.800999 148.111984 14.996 149.719864 5.409 157.07605 14.635 158.079315 8.819 173.519318 2.083 173.525543 3.557 215.10701 2.635 225.128143 2.611 251.143188 3.143 253.159012 11.928 269.153931 4.235 273.149933 2.671 277.158997 3.59 295.169739 13.606 313.180389 13.705 350.172668 24.125 351.175171 78.071999 376.22757 14.002 416.258392 2.686 434.199097 2.06 434.269531 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142876 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142876 SCANS=13152 43.01775 9.567 55.054104 2.701 56.049271 2.162 59.048996 2.223 79.054024 2.147 81.069717 2.132 83.04908 2.265 84.080566 36.275002 84.086578 1.646 85.0839 9.114 87.043869 2.602 91.05407 5.628 93.069702 1.986 95.085258 2.919 97.064751 2.175 105.069763 4.604 107.048927 2.405 107.072845 2.546 107.085388 2.979 109.064781 3.586 117.057266 4.451 117.069649 3.546 118.060921 2.276 119.085396 3.739 120.080833 3.651 121.065079 1.648 121.088615 4.115 122.096352 6.065 123.080513 2.862 129.069702 4.177 130.065155 20.044001 131.068497 10.181 131.085678 3.349 132.081192 1.842 133.064972 4.227 133.088699 3.85 134.096481 100.0 135.080429 6.395 141.070114 1.653 143.085739 2.845 145.064865 3.168 145.101196 1.993 146.097031 2.013 147.080566 3.838 147.104218 2.248 148.075455 2.716 148.112244 25.820999 149.096085 1.509 152.082016 2.173 155.085403 4.081 157.076218 94.290001 157.100922 2.95 158.079544 62.254002 159.080643 8.575 160.112518 3.26 161.096313 3.786 167.085876 2.442 169.101181 3.113 171.103394 1.586 172.111801 1.87 173.096527 4.55 173.522446 2.193 174.104263 2.002 174.128571 2.203 179.085892 2.35 181.101883 2.742 183.117432 2.088 185.097305 1.775 185.119278 1.585 186.128159 1.73 187.112183 1.932 192.093262 1.693 193.102066 2.437 195.117218 1.95 197.096161 2.095 199.112228 1.66 207.117249 1.769 208.112289 1.664 210.128647 2.371 211.112122 2.283 211.135147 1.807 222.128525 6.58 223.136612 3.704 224.144394 4.252 225.127945 3.232 225.151154 1.562 227.144135 2.155 230.131226 16.532 236.144775 3.655 237.127899 1.661 238.160385 7.68 248.144821 2.101 249.152725 2.088 250.160431 2.942 253.159027 4.658 260.144745 3.879 261.151917 2.508 262.160095 2.885 263.168579 2.718 273.153351 1.774 274.160736 4.139 275.169006 2.689 276.174072 1.779 288.176422 4.035 300.176605 2.351 315.200134 5.671 END IONS BEGIN IONS TITLE=CCMSLIB00010142877 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142877 SCANS=13153 43.017975 2.253 84.080788 28.271999 85.06469 3.172 85.084152 6.934 97.064751 2.081 119.085556 2.587 122.09642 19.746 123.080452 4.623 134.096512 100.0 135.080719 3.695 141.091141 3.365 147.080765 4.571 148.075699 2.093 148.112167 27.867001 149.096085 2.839 157.076187 78.669998 158.079498 53.005001 159.080521 5.595 160.111725 2.074 173.09642 4.478 185.096207 3.237 197.096222 2.803 199.097763 4.579 200.101349 4.389 211.11261 4.196 213.128036 3.575 215.107086 5.657 223.111847 3.026 225.127579 8.893 226.159088 2.734 227.143707 2.994 230.130463 5.477 238.158997 9.358 245.154022 2.963 251.143478 6.988 252.149994 2.669 253.158997 27.032 264.175262 2.037 268.169189 2.775 269.153412 5.226 273.149414 4.54 276.174377 2.079 277.159363 7.052 280.17038 2.455 288.175323 2.751 292.169647 2.162 294.185608 2.685 295.170013 15.031 313.180237 12.255 315.198151 4.298 346.216766 4.11 350.172394 9.629 351.175049 35.660999 358.217834 4.004 364.226959 2.087 373.239197 2.583 376.227448 23.379 416.258759 3.649 419.245728 2.595 434.269287 30.348 END IONS BEGIN IONS TITLE=CCMSLIB00010142878 PEPMASS=434.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ulipristal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1 INCHIAUX=HKDLNTKNLJPAIY-WKWWZUSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142878 SCANS=13154 48.250732 1.996 84.080635 17.975 85.064644 2.557 85.084061 3.672 119.085541 1.962 122.096275 14.823 134.096329 33.800999 148.111984 14.996 157.07605 14.635 158.079315 8.819 173.519318 2.083 215.10701 2.635 225.128143 2.611 251.143188 3.143 253.159012 11.928 269.153931 4.235 273.149933 2.671 277.158997 3.59 295.169739 13.606 313.180389 13.705 350.172668 24.125 351.175171 78.071999 376.22757 14.002 416.258392 2.686 434.199097 2.06 434.269531 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142879 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142879 SCANS=13155 40.270184 0.254 41.038662 0.502 42.033913 0.866 50.015141 0.35 50.247524 0.524 51.022972 9.915 52.01823 0.916 53.03862 3.278 54.033878 0.407 55.054279 2.647 56.04953 2.289 64.018181 2.875 65.038597 1.078 66.033829 0.63 67.041672 0.288 67.054253 5.165 68.049507 1.167 69.069901 0.754 72.044334 28.805 76.018127 0.686 77.01342 0.268 78.033813 12.752 79.054237 1.154 80.049477 4.497 81.057297 6.277 81.069893 0.794 82.065155 4.189 83.072983 0.776 84.080772 3.491 90.033829 0.378 91.029091 0.385 92.036766 0.259 93.044762 0.542 93.057388 0.412 94.065201 1.639 95.049164 4.23 96.044373 2.468 96.080765 31.416 103.029099 0.403 105.044724 19.782 106.052582 1.054 106.065125 1.205 107.06041 3.292 112.075768 1.308 113.107338 0.427 116.049545 0.517 117.032173 0.757 119.060364 0.627 120.055672 0.928 121.039612 0.399 121.063484 1.989 122.071266 0.665 124.076027 0.539 130.040009 2.444 131.047836 0.521 132.055649 41.349998 133.063507 4.605 134.071304 2.383 135.055344 0.244 142.052704 0.238 143.060364 0.396 144.055679 0.572 146.071213 0.529 147.066605 0.421 147.079132 0.556 148.050613 0.618 148.074417 2.126 149.082291 12.917 149.703659 0.409 149.70578 0.447 149.713211 0.848 149.716232 1.392 149.718613 0.848 149.720673 0.568 149.727676 0.445 150.066254 8.008 157.063507 0.325 158.071396 0.565 159.066574 0.418 160.087143 0.342 161.074234 0.45 161.082245 93.302002 161.085159 0.792 161.090225 0.48 163.097946 0.438 166.097626 0.682 168.055878 0.399 169.063446 0.271 169.076416 0.28 170.071426 2.987 171.066574 0.278 171.079285 0.964 171.091843 0.425 172.074448 0.322 172.087051 0.928 173.082397 2.191 173.107544 0.505 173.51358 0.485 173.523712 1.042 173.526001 0.986 173.529922 0.786 175.098206 0.788 181.097366 13.382 182.07135 0.285 183.079102 0.311 184.087189 0.358 185.082413 1.352 185.094925 0.519 186.09021 1.154 186.102692 0.593 187.098022 5.475 197.094955 0.502 198.102753 1.256 199.098022 1.365 200.081848 0.246 200.10582 1.955 200.118378 1.688 201.113541 0.245 209.08255 0.264 210.090378 0.553 211.098373 0.86 213.113846 11.878 214.097839 0.858 214.121658 1.049 215.093063 1.472 215.117188 0.482 215.129471 72.792 223.098145 0.403 225.113876 4.471 227.129517 14.423 229.145142 14.422 231.113342 0.449 243.10527 0.278 243.109528 0.488 243.124359 100.0 243.136108 0.493 243.13887 0.808 244.127075 0.553 244.15593 13.5 254.140503 4.181 255.124298 0.376 272.151001 59.962002 272.168152 0.412 272.18576 0.607 435.213806 0.484 452.240479 19.452 END IONS BEGIN IONS TITLE=CCMSLIB00010142880 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142880 SCANS=13156 50.247524 0.838 67.054276 1.303 69.069862 1.206 72.044334 46.046001 79.05423 1.845 81.057266 1.645 82.065216 1.441 84.080788 2.246 94.065292 1.917 95.049202 2.809 96.080727 39.629002 106.065125 1.926 107.060616 0.902 112.075851 0.891 124.076027 0.862 132.055939 2.641 148.074417 3.398 149.082306 20.648001 150.066315 1.136 161.082275 100.0 163.097946 0.701 173.51358 0.776 173.522995 1.665 173.525879 1.576 173.529922 1.256 175.098297 1.26 181.097366 21.392 187.098145 3.773 198.102692 1.369 199.098022 1.849 211.098419 1.374 213.113876 18.987 215.129578 39.721001 225.113998 6.547 227.129517 23.055 229.145279 9.245 231.113342 0.718 243.124496 75.264999 244.127075 0.884 244.15593 21.579 254.140503 6.683 272.151093 54.984001 272.18576 0.971 435.213806 0.774 452.240479 31.094 END IONS BEGIN IONS TITLE=CCMSLIB00010142881 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142881 SCANS=13157 67.054276 1.303 69.069862 1.206 72.044373 46.046001 79.05423 1.845 81.057266 1.645 82.065216 1.441 84.080788 2.246 94.065292 1.917 95.049202 2.809 96.080772 39.629002 106.065216 1.926 107.060616 0.902 112.075851 0.891 124.075912 0.862 132.055939 2.641 148.074417 3.398 149.082382 20.648001 150.066315 1.136 161.082306 100.0 173.522705 1.665 173.529892 1.256 175.098297 1.26 181.097473 7.143 187.098145 3.773 198.102692 1.369 199.098022 1.849 211.098587 1.374 213.113907 18.934999 215.129623 34.771 225.114075 6.547 227.129623 16.6 229.145279 9.245 243.124573 39.148998 244.155609 2.361 254.140228 1.289 272.151245 11.418 END IONS BEGIN IONS TITLE=CCMSLIB00010142882 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142882 SCANS=13158 50.247524 2.376 173.523346 3.879 173.525879 4.472 181.097229 11.988 243.124283 20.051001 244.155945 17.431999 272.15094 100.0 272.18576 2.754 452.240479 88.209999 END IONS BEGIN IONS TITLE=CCMSLIB00010142883 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142883 SCANS=13159 72.044266 36.089001 96.080658 34.435001 106.064972 1.466 124.076172 0.932 148.074432 0.977 149.082214 19.066999 161.082199 51.307999 163.097946 0.931 173.51358 1.031 173.529953 1.47 181.097351 28.422001 211.098236 1.777 213.113846 25.226999 215.129532 52.775002 225.113831 4.453 227.129456 30.632 229.145264 7.932 231.113342 0.954 243.124496 100.0 244.127075 1.175 244.155975 28.671 254.140549 8.879 272.151154 73.054001 435.213806 1.028 END IONS BEGIN IONS TITLE=CCMSLIB00010142884 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142884 SCANS=13160 67.054276 1.303 69.069862 1.206 72.044426 46.046001 79.05423 1.845 81.057266 1.645 82.065216 1.441 84.080788 2.246 94.065292 1.917 95.049202 2.809 96.080818 39.629002 106.065216 1.926 107.060616 0.902 112.075851 0.891 124.075912 0.862 132.055939 2.641 148.074402 3.398 149.082413 20.648001 150.066315 1.136 161.082306 100.0 173.529892 1.256 175.098297 1.26 181.097443 7.143 187.098053 3.773 198.102692 1.369 199.098022 1.849 211.098587 1.374 213.113831 18.934999 215.129578 34.771 225.114059 6.547 227.129547 16.6 229.145187 9.245 243.124481 39.148998 244.155609 2.361 254.140228 1.289 272.151154 11.418 END IONS BEGIN IONS TITLE=CCMSLIB00010142885 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142885 SCANS=13161 50.247524 2.376 173.523346 3.879 181.097153 11.988 243.124176 20.051001 244.155685 17.431999 272.150818 100.0 272.18576 2.754 452.240143 88.209999 END IONS BEGIN IONS TITLE=CCMSLIB00010142886 PEPMASS=452.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LX7101 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142886 SCANS=13162 72.044334 36.089001 96.080742 34.435001 106.064972 1.466 124.076172 0.932 148.074432 0.977 149.082275 19.066999 161.082275 51.307999 163.097946 0.931 173.51358 1.031 173.529358 1.292 181.097427 28.422001 211.098236 1.777 213.113892 25.226999 215.129578 52.775002 225.114014 4.453 227.129517 30.632 229.145248 7.932 231.113342 0.954 243.124527 100.0 244.127075 1.175 244.156006 28.671 254.140533 8.879 272.151154 73.054001 435.213806 1.028 END IONS BEGIN IONS TITLE=CCMSLIB00010142887 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142887 SCANS=13163 41.038654 14.5 42.033905 3.485 43.017914 10.026 44.013149 4.901 44.049541 2.883 45.033566 8.615 51.022964 3.201 53.038616 1.156 54.033863 3.551 55.017891 3.372 55.041687 1.879 55.054272 2.004 56.049515 5.498 57.03352 2.737 57.069927 2.047 58.065178 0.806 59.049145 26.167999 60.044418 1.333 65.038574 3.572 67.041618 2.081 67.054214 18.07 68.049438 49.117001 69.033455 15.787 69.057304 1.039 69.069847 16.792 70.028732 2.913 70.065094 1.944 71.049149 2.388 73.064781 3.126 77.038551 2.909 78.033806 0.808 79.054214 5.221 81.069794 1.5 82.06514 0.812 83.036537 11.924 83.049133 2.804 84.04435 2.681 84.080757 12.742 85.064774 1.986 86.060036 0.719 91.054207 4.56 92.049423 0.756 93.057266 3.415 94.065109 51.216 95.049118 28.854 96.044403 1.248 96.080765 2.487 97.064774 1.198 98.060043 2.697 99.080414 3.97 100.07563 1.973 102.046318 1.145 103.054192 1.301 105.069893 11.733 110.059998 2.313 112.075661 100.0 112.077736 1.626 113.059715 34.993 115.054253 2.766 116.062057 1.273 121.064865 1.397 126.046417 1.691 126.091347 5.708 128.062057 12.232 129.06987 3.582 131.085587 1.283 139.054214 1.083 141.069901 12.927 142.077744 6.36 142.086288 7.042 143.085587 12.79 144.101944 41.695 145.064911 2.013 149.713577 1.28 149.71582 4.116 150.046478 2.787 151.054276 1.079 152.062042 8.971 153.069855 1.573 154.086273 26.473 155.060318 1.249 155.085617 2.495 156.093399 9.881 157.101273 0.694 163.05423 2.12 164.06221 1.203 165.070023 6.469 166.077835 2.723 168.057159 0.891 169.06488 2.0 171.080505 0.992 171.116974 25.225 173.513321 1.954 173.516281 3.273 173.521652 5.051 173.524323 5.22 173.527237 1.006 173.531662 3.079 173.535431 1.778 181.10141 2.192 183.080627 2.435 184.088547 2.42 184.097031 5.363 186.11264 69.754997 193.15889 3.943 199.111877 26.273001 243.101974 2.586 298.165802 10.229 330.191193 1.859 END IONS BEGIN IONS TITLE=CCMSLIB00010142888 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142888 SCANS=13164 59.048923 4.468 67.054016 5.641 68.049202 11.858 69.033226 3.328 69.069695 3.653 81.069794 2.668 84.04425 4.767 94.064903 13.636 95.04892 8.975 110.060005 4.113 112.075516 60.445 113.059616 3.55 142.086258 12.522 143.085312 3.149 144.101929 21.957001 154.086273 47.070999 173.513321 3.474 173.516281 5.82 173.522202 8.981 173.524902 9.282 173.531662 5.474 173.535431 3.161 184.097031 9.537 186.11264 100.0 193.15889 7.011 199.111816 19.849001 243.101974 4.598 298.165863 18.188 330.191193 3.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142889 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142889 SCANS=13165 59.048923 7.391 67.054016 9.332 68.049202 19.617001 69.033226 5.506 69.069695 6.044 81.069794 4.414 84.04425 7.887 94.064903 22.559 95.04892 14.847 110.059769 4.821 112.075485 100.0 113.059341 5.873 143.085312 5.21 144.101868 24.309 154.086319 10.868 173.516281 9.628 173.521515 14.263 173.535431 5.23 END IONS BEGIN IONS TITLE=CCMSLIB00010142890 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142890 SCANS=13166 110.06012 3.852 112.075745 4.486 142.086121 12.522 144.10199 17.319 154.086227 44.251999 173.522858 8.981 173.524902 9.282 184.096954 9.537 186.11264 100.0 193.159225 7.011 199.111938 19.849001 243.102051 4.598 298.165955 18.188 330.191193 3.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142891 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142891 SCANS=13167 110.060059 5.979 112.075653 10.908 113.060028 3.369 142.086426 15.409 144.101929 31.915001 154.086304 68.418999 173.513321 5.049 173.531662 7.957 184.097229 5.194 186.112625 100.0 193.158386 6.966 199.111664 22.722 243.101868 4.955 298.16568 16.448999 END IONS BEGIN IONS TITLE=CCMSLIB00010142892 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142892 SCANS=13168 59.048923 7.391 67.054016 9.332 68.049202 19.617001 69.033226 5.506 69.069695 6.044 81.069794 4.414 84.04425 7.887 94.064903 22.559 95.04892 14.847 110.059769 4.821 112.075478 100.0 113.059341 5.873 143.085312 5.21 144.101868 24.309 154.086319 10.868 173.521515 14.263 END IONS BEGIN IONS TITLE=CCMSLIB00010142893 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142893 SCANS=13169 110.06012 3.852 112.075745 4.486 142.086121 12.522 144.10199 17.319 154.086227 44.251999 173.522858 8.981 184.096954 9.537 186.112686 100.0 193.159225 7.011 199.111938 19.849001 243.102051 4.598 298.165955 18.188 330.191193 3.305 END IONS BEGIN IONS TITLE=CCMSLIB00010142894 PEPMASS=914.526 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=MCE-DRUG NAME=Eprinomectin solution [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C)[C@@H]1OC2(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)=O)[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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,49?,50+/m1/s1 INCHIAUX=ZKWQQXZUCOBISE-AMPAAKTKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142894 SCANS=13170 110.060059 5.979 112.075661 10.908 113.060028 3.369 142.086472 15.409 144.101929 31.915001 154.086288 68.418999 173.513321 5.049 173.532333 7.957 184.097229 5.194 186.112595 100.0 193.158386 6.966 199.11174 22.722 243.101868 4.955 298.165558 16.448999 END IONS BEGIN IONS TITLE=CCMSLIB00010142895 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142895 SCANS=13171 40.01823 0.553 42.033913 0.031 43.029072 0.426 45.044682 0.168 53.997478 0.169 55.028999 1.915 65.013405 4.932 66.021255 0.182 67.028976 6.43 67.033035 0.111 67.035423 0.123 77.013336 0.575 79.029037 0.04 82.039818 0.968 92.024231 12.193 92.027008 0.06 92.030334 0.162 92.034683 0.175 92.037575 0.116 94.039902 3.592 109.050812 1.537 110.034943 0.036 112.050484 0.337 119.015038 0.108 119.03521 24.921 119.037384 0.071 119.040291 0.159 119.043358 0.453 119.050743 0.238 119.055069 0.208 119.060844 0.091 135.054184 0.049 136.00296 0.038 136.037292 0.534 136.042114 0.324 136.061707 100.0 136.071381 1.643 136.080505 0.796 136.086273 0.754 136.093369 0.347 136.100159 0.166 136.107391 0.132 136.11409 0.042 137.034622 0.043 137.045868 5.773 END IONS BEGIN IONS TITLE=CCMSLIB00010142896 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142896 SCANS=13172 40.018173 0.553 43.029064 0.426 45.044682 0.168 53.997437 0.062 55.028996 1.915 65.013306 1.853 67.028931 6.43 67.033035 0.111 67.035423 0.123 77.013283 0.575 82.039818 0.968 92.024178 12.193 92.030334 0.162 92.034683 0.175 92.037575 0.116 94.039871 3.592 109.050812 1.537 112.050484 0.337 119.015038 0.108 119.035172 24.921 119.043381 0.453 119.050743 0.238 119.055069 0.208 119.060844 0.091 135.054184 0.049 136.00296 0.038 136.037292 0.534 136.042114 0.324 136.061707 100.0 136.071381 1.643 136.080505 0.796 136.086273 0.754 136.093369 0.347 136.100159 0.166 136.107391 0.132 136.11409 0.042 137.034622 0.043 137.045868 5.773 END IONS BEGIN IONS TITLE=CCMSLIB00010142897 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142897 SCANS=13173 40.018173 2.22 43.029064 1.709 45.044682 0.676 53.997437 0.247 55.028996 7.686 65.013306 7.435 67.028931 25.804001 67.033035 0.446 67.035423 0.492 77.013283 2.309 82.039818 3.883 92.024178 48.928001 92.030334 0.651 92.034683 0.702 92.037575 0.466 94.039871 14.416 109.050812 6.169 112.050484 1.354 119.015038 0.434 119.035164 100.0 119.043381 1.819 119.050743 0.956 119.055069 0.836 119.060844 0.366 136.061813 16.327 136.071228 0.28 137.045868 23.164 END IONS BEGIN IONS TITLE=CCMSLIB00010142898 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142898 SCANS=13174 94.039909 0.149 119.035431 0.309 135.054184 0.049 136.037201 0.534 136.042084 0.324 136.061676 100.0 136.071503 1.643 136.080475 0.796 136.086227 0.754 136.09346 0.347 136.100128 0.166 136.107391 0.132 137.045792 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010142899 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142899 SCANS=13175 94.039848 0.493 119.035217 0.988 136.00296 0.054 136.037415 0.509 136.04216 0.402 136.061737 100.0 136.071228 1.627 136.080536 0.759 136.086349 0.806 136.093246 0.32 136.100189 0.178 136.11409 0.059 137.034622 0.06 137.045853 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010142900 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142900 SCANS=13176 41.038673 0.453 42.033905 0.14 43.029121 0.605 43.054306 0.052 44.979435 5.204 46.995087 0.117 50.015182 0.138 51.022999 3.056 52.03083 0.331 53.038647 1.446 54.033901 0.266 55.017929 0.038 55.054302 4.374 56.049534 1.004 57.987282 0.041 58.995049 0.615 59.99028 1.418 63.022972 0.029 65.038612 6.409 65.041237 0.027 66.033882 0.024 66.04644 0.301 67.041702 0.361 67.052109 0.026 67.05423 17.42 67.057129 0.178 67.060158 0.099 67.062637 0.065 68.049484 0.424 68.979393 0.14 69.987206 0.032 70.995033 1.341 73.01075 0.088 77.038589 2.296 78.033943 0.035 78.04644 2.314 79.041756 0.113 79.054169 0.053 80.049515 0.779 81.033554 0.038 81.057358 0.048 82.065163 6.774 82.067406 0.111 82.070801 0.049 82.995026 0.045 83.990303 0.032 84.002914 0.052 85.010681 0.904 86.005997 0.053 92.049522 1.408 93.05735 1.724 94.061684 0.043 94.065147 9.336 94.067986 0.123 94.07164 0.105 94.075485 0.058 95.045654 0.039 95.049179 8.199 95.051971 0.091 95.055717 0.05 95.07296 0.445 96.00296 0.518 96.044434 0.052 96.080696 0.165 97.010719 0.695 97.052269 0.035 98.005959 0.146 99.026344 6.227 99.029312 0.07 100.021515 0.165 100.075745 0.033 105.044785 1.133 106.065132 0.051 107.06044 0.03 107.072983 0.031 108.080772 0.077 109.010712 1.625 110.00605 0.05 110.018593 0.055 110.060143 0.111 111.013985 0.079 111.017868 0.028 111.021805 0.133 111.02636 22.634001 111.030121 0.219 111.033234 0.233 111.040329 0.114 111.044258 0.12 112.021698 0.04 113.017036 0.127 116.016502 0.025 118.052734 0.079 118.065254 0.08 119.060493 0.443 120.068359 0.053 124.021667 0.415 125.016838 0.031 125.107323 0.03 126.031822 0.093 126.037277 13.604 126.041489 0.1 126.044624 0.044 127.032478 1.168 136.021713 1.843 136.112167 1.837 138.024811 0.488 149.716171 0.076 151.025604 0.021 151.032669 2.99 152.040741 0.024 153.010315 0.071 153.018784 0.287 153.022278 0.035 153.024673 0.152 153.028671 0.041 153.032501 0.142 153.036407 0.168 153.038834 0.192 153.040894 0.777 153.048187 100.0 153.055557 0.624 153.057724 0.292 153.061386 0.148 153.065964 0.069 153.071045 0.395 153.077179 0.453 153.08226 0.027 153.085663 0.17 153.093658 0.084 173.526093 0.044 212.122086 5.412 END IONS BEGIN IONS TITLE=CCMSLIB00010142901 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142901 SCANS=13177 41.038532 0.187 42.03376 0.152 43.029037 0.985 44.979275 1.891 51.022976 0.117 53.038502 0.565 55.054081 0.285 56.049324 0.201 58.994858 0.163 59.990112 0.855 65.038467 0.991 67.054077 11.963 67.058182 0.299 67.060417 0.19 67.062637 0.124 68.049332 0.321 70.994873 0.224 77.038437 2.158 78.046265 1.099 79.054024 0.1 80.049362 0.226 82.064957 1.93 82.070801 0.093 85.010475 0.513 92.049393 0.826 93.057198 0.926 94.065025 11.099 94.07164 0.202 94.075485 0.111 95.049019 5.428 95.055717 0.097 95.07283 0.55 96.002892 0.096 96.080696 0.316 97.010597 0.226 99.026192 4.42 100.021454 0.317 105.044662 1.052 109.010567 1.145 110.060097 0.104 111.026276 24.844999 111.033867 0.447 111.040329 0.219 111.044258 0.23 113.01722 0.096 119.060387 0.485 120.068291 0.102 124.021591 0.447 126.037247 12.911 127.032486 2.241 136.021713 1.337 136.112183 1.363 138.02478 0.656 151.032654 3.516 153.010315 0.135 153.018799 0.55 153.024673 0.291 153.048141 100.0 153.071289 0.759 153.07724 0.869 153.085663 0.327 153.093658 0.161 173.526093 0.085 212.122086 10.389 END IONS BEGIN IONS TITLE=CCMSLIB00010142902 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142902 SCANS=13178 41.038532 0.754 42.03376 0.61 43.029022 3.965 44.979275 7.613 51.022976 0.472 53.038502 2.273 55.054081 1.146 56.049324 0.81 58.994858 0.655 59.990112 3.44 65.038467 3.99 67.05407 48.153 67.058182 1.202 67.060417 0.765 67.062637 0.499 68.049332 1.291 70.994873 0.902 77.038437 8.688 78.046265 4.425 79.054024 0.403 80.049362 0.908 82.064957 7.77 82.070801 0.376 85.010475 2.064 92.049393 3.324 93.057198 3.729 94.065002 44.673 94.07164 0.814 94.075485 0.446 95.049019 21.848 95.055717 0.389 95.07283 2.215 96.002892 0.385 96.08065 1.271 97.010597 0.908 99.026192 17.790001 100.021454 1.276 105.044662 4.233 109.010567 4.61 110.060097 0.42 111.026276 100.0 111.033867 1.798 111.040329 0.882 111.044258 0.926 113.01722 0.386 119.060379 1.952 120.068291 0.412 124.021591 1.798 126.037247 51.966999 127.032471 9.021 136.021744 5.383 136.112274 0.442 138.02478 2.64 151.0327 14.154 153.04834 81.32 153.077225 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010142903 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142903 SCANS=13179 43.02911 0.181 67.05426 0.305 94.065102 3.628 95.049034 0.154 96.080772 0.213 111.026299 5.438 119.060402 0.114 126.037216 1.808 127.032486 1.155 136.021606 0.37 136.112152 1.363 151.03244 0.772 153.018799 0.55 153.048065 100.0 153.071182 0.759 153.077225 0.869 153.085541 0.327 153.093597 0.161 212.121918 2.387 END IONS BEGIN IONS TITLE=CCMSLIB00010142904 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142904 SCANS=13180 94.065048 0.645 111.026283 0.756 126.037155 0.279 127.032608 0.28 136.112198 0.869 151.032822 0.102 153.010315 0.159 153.018814 0.646 153.024673 0.342 153.048172 100.0 153.071396 0.789 153.077255 0.788 153.085815 0.294 153.093735 0.162 173.526093 0.1 212.122116 12.218 END IONS BEGIN IONS TITLE=CCMSLIB00010142905 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142905 SCANS=13181 41.038532 0.754 42.03376 0.61 43.029026 3.965 44.979282 7.613 51.022976 0.472 53.038502 2.273 55.054081 1.146 56.049324 0.81 58.994858 0.655 59.990112 3.44 65.038452 3.99 67.054077 48.153 67.058182 1.202 67.060417 0.765 67.062637 0.499 68.049324 1.291 70.994873 0.902 77.038437 8.688 78.046265 4.425 79.054024 0.403 80.049362 0.908 82.064964 7.77 82.070801 0.376 85.010498 2.064 92.049408 3.324 93.057198 3.729 94.06501 44.673 94.07164 0.814 94.075485 0.446 95.049026 21.848 95.055717 0.389 95.07283 2.215 96.002892 0.385 96.080666 1.271 97.010597 0.908 99.026192 17.790001 100.021538 1.276 105.044662 4.233 109.010582 4.61 110.060097 0.42 111.026283 100.0 111.033867 1.798 111.040329 0.882 111.044258 0.926 113.01722 0.386 119.060379 1.952 120.068291 0.412 124.021591 1.798 126.037254 51.966999 127.032516 9.021 136.021759 5.383 136.112274 0.442 138.02478 2.64 151.032715 14.154 153.048355 81.32 153.077225 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010142906 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142906 SCANS=13182 43.02911 0.181 67.05426 0.305 94.065094 3.628 95.049034 0.154 96.080757 0.213 111.026299 5.438 119.060402 0.114 126.037216 1.808 127.032463 1.155 136.021606 0.37 136.112122 1.363 151.03244 0.772 153.018799 0.55 153.04805 100.0 153.071182 0.759 153.077225 0.869 153.085541 0.327 153.093597 0.161 212.121811 2.387 END IONS BEGIN IONS TITLE=CCMSLIB00010142907 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142907 SCANS=13183 94.065018 0.645 111.02623 0.756 126.037155 0.279 127.032539 0.28 136.112259 0.699 151.032822 0.102 153.010315 0.159 153.018814 0.646 153.024673 0.342 153.048172 100.0 153.071396 0.789 153.077255 0.788 153.085815 0.294 153.093735 0.162 173.526093 0.1 212.122208 12.218 END IONS BEGIN IONS TITLE=CCMSLIB00010142908 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142908 SCANS=13184 42.033802 1.264 43.017788 0.53 43.054188 0.224 44.049438 28.297001 44.051647 0.838 44.053986 0.275 48.984005 0.236 55.05415 0.352 59.060246 1.214 60.080662 0.324 63.022945 0.451 65.038551 2.893 67.054031 0.328 68.049278 0.334 69.03344 0.286 69.044571 0.833 72.983955 1.561 74.015099 0.654 75.022987 0.108 82.064964 0.995 82.944977 0.476 83.048988 0.54 86.059875 0.298 86.963211 0.435 89.038589 0.212 90.033867 0.419 92.049446 0.156 93.033409 0.392 96.98394 0.283 98.096352 0.407 98.999626 0.686 100.018166 1.243 106.945015 0.22 108.983986 1.665 110.059982 1.043 111.044029 0.499 118.028748 0.242 118.052505 0.166 119.06044 0.164 121.028397 3.982 121.039673 0.319 122.999603 0.192 123.994865 1.328 125.002701 1.398 127.09922 0.365 131.06044 0.308 132.068192 0.243 132.960663 2.248 135.994919 0.151 142.005463 0.69 144.960663 0.195 149.703018 0.146 149.710587 0.221 149.715851 0.435 149.718307 0.246 149.725204 0.18 151.018463 0.678 152.013718 0.419 152.107162 0.245 153.021408 0.306 154.005478 0.334 158.071213 0.192 158.97644 0.695 159.079178 0.947 159.971619 3.162 160.087021 1.181 160.979553 0.237 161.986938 0.223 162.971313 0.268 164.001175 0.93 167.118073 0.384 169.133728 0.676 170.117798 4.539 170.963745 0.125 171.971725 4.315 172.966995 0.773 173.518341 0.204 173.523804 0.217 173.525757 0.168 184.967072 0.684 185.987442 2.236 186.982666 4.457 194.048187 0.725 195.113022 0.391 212.139618 0.379 212.998444 4.379 213.1241 1.551 229.956223 0.237 229.971069 0.682 229.982071 0.577 230.024979 100.0 230.08049 2.761 230.150345 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010142909 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142909 SCANS=13185 42.033787 1.264 43.017788 0.53 43.054188 0.224 44.049438 28.297001 44.051647 0.838 44.053986 0.275 55.05415 0.352 59.060246 1.214 60.080662 0.324 65.038452 0.716 67.054031 0.328 68.049278 0.334 69.03344 0.286 69.044571 0.833 82.064964 0.995 83.048988 0.54 86.059875 0.298 93.033333 0.392 98.096352 0.407 110.059982 1.043 111.044014 0.499 121.028397 1.899 123.994759 0.507 127.09922 0.365 132.068192 0.243 132.960373 0.338 151.0186 0.678 152.013855 0.284 152.107162 0.245 153.021408 0.306 154.005569 0.301 158.976639 0.231 159.0793 0.334 159.97171 1.83 160.087006 0.402 161.986938 0.223 164.001297 0.579 167.118073 0.384 169.133728 0.676 170.117798 4.539 171.971786 1.488 172.96701 0.719 173.518341 0.204 184.967133 0.684 185.987488 0.837 186.982819 1.599 194.048187 0.725 195.113022 0.391 212.139618 0.379 212.998642 2.531 213.1241 1.551 229.956223 0.237 229.971069 0.682 229.982071 0.577 230.024979 100.0 230.08049 2.761 230.150345 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010142910 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142910 SCANS=13186 42.033787 4.468 43.017788 1.872 43.054188 0.79 44.049431 100.0 44.051647 2.963 44.053986 0.972 55.05415 1.245 59.060246 4.289 60.080662 1.144 65.038452 2.53 67.054031 1.16 68.049278 1.179 69.03344 1.01 69.044571 2.945 82.064964 3.516 83.048988 1.908 86.059875 1.055 93.033333 1.387 98.096352 1.439 110.059952 3.686 111.044014 1.765 121.028358 6.711 123.994759 1.793 127.09922 1.291 132.068192 0.857 132.960373 1.193 151.0186 2.394 152.013855 1.003 153.021408 1.083 154.005569 1.062 158.976639 0.816 159.0793 1.182 159.97171 6.466 160.087006 1.421 161.986938 0.787 164.001297 2.047 170.11792 1.029 171.971786 5.259 172.96701 2.541 184.967133 2.416 185.987488 2.957 186.982819 5.649 194.048187 2.561 212.998642 8.944 230.025284 10.719 END IONS BEGIN IONS TITLE=CCMSLIB00010142911 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142911 SCANS=13187 44.049557 1.435 110.060036 0.597 121.028481 0.971 152.107162 0.245 167.118073 0.384 169.133728 0.676 170.117798 4.539 173.518341 0.204 195.113022 0.391 212.139618 0.379 213.1241 1.551 229.956223 0.237 229.971069 0.682 229.982071 0.577 230.024963 100.0 230.08049 2.761 230.150345 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010142912 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142912 SCANS=13188 42.033791 4.093 43.017773 1.943 44.049435 100.0 44.051651 3.141 44.052773 2.043 44.053986 1.03 55.054131 1.212 59.060246 4.547 60.080662 1.213 65.038437 2.312 67.054016 1.011 68.049294 1.25 69.033463 0.836 69.04454 3.121 82.064941 3.665 83.049004 2.023 86.060028 0.845 93.033379 1.47 98.096245 1.526 110.059891 3.908 111.043953 1.871 121.028366 7.114 123.994812 1.901 127.099052 1.303 132.960403 1.264 151.018646 2.443 152.013794 1.0 153.020935 0.947 154.005569 1.126 158.976639 0.865 159.079193 1.253 159.971664 6.854 160.086914 1.507 161.986938 0.834 164.001251 1.856 170.117889 1.091 171.971756 5.542 172.966858 2.694 184.967133 2.561 185.987518 3.135 186.982819 5.988 194.04805 2.528 212.998581 9.481 230.025253 11.363 END IONS BEGIN IONS TITLE=CCMSLIB00010142913 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=MCE-DRUG NAME=clonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cccc(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=3 SPECTRUMID=CCMSLIB00010142913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142913 SCANS=13189 44.049614 1.435 110.060036 0.597 121.028519 0.971 152.107162 0.245 167.118073 0.384 169.133728 0.676 170.117798 4.539 195.113022 0.391 212.139618 0.379 213.1241 1.551 229.956223 0.237 229.971069 0.682 229.982071 0.577 230.024963 100.0 230.080521 2.761 230.150345 1.095 END IONS BEGIN IONS TITLE=CCMSLIB00010142914 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142914 SCANS=13190 40.01828 4.437 41.0261 0.045 41.038601 0.174 42.033916 5.431 43.017788 0.403 43.029163 0.877 43.054241 0.06 44.013172 0.495 45.033459 0.315 52.01823 12.22 53.038643 0.04 53.997562 0.022 54.033985 0.026 55.017746 0.627 55.054287 0.031 56.049503 0.556 57.033382 0.919 59.049034 0.055 59.990234 0.089 60.08073 0.054 61.028294 0.162 65.038643 0.042 66.021317 0.039 67.029083 8.753 67.031166 0.095 67.041641 1.137 67.054153 0.111 68.013092 7.023 68.015244 0.072 68.049377 0.117 69.008362 0.294 69.03331 0.375 69.044693 10.637 69.046936 0.093 69.049004 0.057 69.051247 0.069 70.028763 0.047 71.012627 0.281 71.023972 0.707 73.028282 0.226 80.049484 0.056 82.065048 0.41 83.060257 1.0 84.044464 0.057 85.028229 0.253 85.039688 0.07 94.040016 5.659 94.042793 0.078 95.015503 0.036 95.017555 0.031 95.023994 37.34 95.026794 0.491 95.030495 0.123 96.044357 0.057 97.010612 0.042 97.028419 0.053 97.064789 0.136 98.096451 0.022 100.021507 3.14 100.02449 0.051 102.037201 0.035 110.060028 0.209 112.032005 0.53 112.035667 0.032 112.039574 0.039 112.043388 0.106 112.045952 0.315 112.050476 100.0 112.052559 0.357 112.054893 0.908 112.058022 1.717 112.060341 0.072 112.064651 0.931 112.068581 0.819 112.074493 0.439 112.078979 0.15 112.084152 0.115 112.089371 0.066 113.034607 0.171 114.037163 0.024 115.038612 0.078 124.075638 0.086 124.112022 0.106 125.016808 0.277 125.059685 0.118 125.107468 0.081 127.075363 0.028 133.049789 0.097 141.10228 0.054 142.032257 0.193 142.068512 0.993 149.712952 0.055 149.715622 0.086 149.718658 0.065 151.123032 0.031 152.107071 0.192 160.042648 0.131 169.133759 0.485 173.523956 0.055 173.530991 0.07 184.13353 0.338 185.12883 0.417 195.112991 0.08 202.08992 5.049 205.537979 0.078 212.139923 0.503 227.085312 0.12 227.139999 0.062 244.093628 1.621 244.166458 0.278 244.264893 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010142915 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142915 SCANS=13191 40.018238 0.141 41.038574 0.174 42.033806 0.455 43.017788 0.403 43.029125 0.062 43.054188 0.06 45.033459 0.315 52.018108 0.449 55.017746 0.627 56.049423 0.06 57.033382 0.919 59.049034 0.055 60.0807 0.054 61.028294 0.162 67.028931 0.463 67.041557 0.079 67.054092 0.086 68.012917 0.45 68.049362 0.117 69.03331 0.375 69.044571 3.873 69.049004 0.057 69.051247 0.069 71.012627 0.281 71.023766 0.12 73.028282 0.226 80.049538 0.056 82.064987 0.41 83.060234 1.0 84.044464 0.057 85.028229 0.253 94.039879 1.406 95.02388 10.018 95.030251 0.123 97.028419 0.053 97.064804 0.073 100.021454 1.234 110.060013 0.209 112.032005 0.53 112.050415 100.0 112.058006 1.717 112.064682 0.931 112.068581 0.819 112.074097 0.439 112.078979 0.15 112.084152 0.115 112.089371 0.066 115.038612 0.078 124.111961 0.106 125.016808 0.277 125.107506 0.081 133.049789 0.097 142.032928 0.051 142.068558 0.347 152.107224 0.192 169.133942 0.485 173.530991 0.07 184.133591 0.338 185.12915 0.311 195.113052 0.08 202.090225 2.872 205.537979 0.078 212.140045 0.503 227.085312 0.12 227.139999 0.062 244.093628 1.621 244.166458 0.278 244.264893 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010142916 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142916 SCANS=13192 40.018238 0.187 41.038574 0.231 42.033806 0.603 43.017788 0.534 43.029125 0.083 43.054188 0.079 45.033459 0.418 52.018108 0.595 55.017746 0.832 56.049423 0.08 57.033379 1.219 59.049034 0.072 61.028294 0.215 67.028931 0.615 67.041557 0.105 67.054092 0.115 68.012917 0.597 68.049362 0.155 69.03331 0.498 69.044563 5.137 69.049004 0.076 69.051247 0.092 71.012627 0.373 71.023766 0.159 73.028236 0.3 80.049538 0.074 82.064987 0.544 83.060234 1.326 84.044464 0.076 85.028206 0.335 94.039879 1.865 95.023872 13.287 95.030251 0.163 97.028419 0.07 97.064804 0.097 100.021454 1.637 110.059898 0.277 112.032005 0.448 112.050392 100.0 112.058167 1.734 112.064545 0.929 112.068558 0.884 112.073997 0.414 112.07901 0.181 112.083961 0.106 112.089386 0.071 124.111961 0.14 125.016808 0.367 125.107506 0.108 142.032928 0.067 142.068558 0.46 152.107361 0.074 173.530991 0.093 185.129501 0.129 202.090378 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010142917 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142917 SCANS=13193 95.024323 0.071 110.060234 0.06 112.03199 0.53 112.050407 100.0 112.057785 1.717 112.064682 0.931 112.068565 0.819 112.074173 0.439 112.07869 0.143 112.084457 0.115 112.089417 0.066 133.049728 0.097 152.107208 0.119 169.133957 0.485 184.133423 0.338 185.129089 0.25 195.113159 0.075 202.090195 2.872 205.537979 0.078 212.140045 0.503 227.085129 0.12 227.139999 0.062 244.093643 1.621 244.166351 0.278 244.264893 0.091 END IONS BEGIN IONS TITLE=CCMSLIB00010142918 PEPMASS=244.093 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=MCE-DRUG NAME=cytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142918 SCANS=13194 57.033424 0.087 60.0807 0.059 69.044807 0.087 73.028488 0.058 85.028313 0.076 95.024048 0.198 110.060104 0.118 112.032036 0.447 112.050446 100.0 112.058121 1.808 112.064796 0.887 112.068604 0.895 112.074081 0.4 112.079239 0.166 112.083961 0.122 112.089294 0.057 115.038612 0.086 133.04985 0.091 152.107193 0.213 169.133926 0.488 184.133759 0.36 185.129089 0.345 195.112961 0.089 202.090256 2.646 212.140045 0.313 227.085526 0.112 244.093521 0.279 244.166824 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010142919 PEPMASS=219.113 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=MCE-DRUG NAME=N-Acetyl-5-hydroxytryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1c[nH]c2c1cc(O)cc2 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142919 SCANS=13195 40.018967 0.245 41.026077 0.046 41.038624 0.094 42.033894 0.06 43.017879 2.172 44.013161 0.104 44.049328 0.092 44.979397 0.086 45.987171 0.41 49.010632 0.11 50.015175 0.042 51.022972 0.454 52.030773 0.074 53.038601 0.265 54.033821 0.288 55.017841 0.692 55.054123 0.09 57.934792 0.046 60.98645 0.215 61.010555 0.966 62.015083 0.194 62.929012 0.047 63.006428 0.089 63.022915 4.528 64.030731 0.245 65.038551 4.029 66.033859 0.044 66.046379 0.225 67.04158 2.357 68.049416 0.059 74.015099 0.089 75.022881 0.474 77.038544 3.046 78.033791 0.129 78.046371 0.576 78.996986 0.226 79.021072 0.123 79.041611 0.183 79.054184 4.059 80.049446 0.356 81.033485 0.075 82.028656 0.064 86.015129 0.045 86.059914 0.384 87.022896 0.307 88.030716 0.09 89.038536 8.239 89.041023 0.122 90.033592 0.052 90.046371 2.79 91.041618 0.065 91.054176 2.083 92.049431 0.139 93.033562 0.045 93.057289 0.224 94.028725 0.064 94.041267 1.06 95.04911 3.052 96.044365 0.154 97.007462 0.287 98.975266 0.057 99.003258 0.069 102.046341 0.165 103.054199 2.893 104.049454 1.445 104.062027 0.172 105.033485 0.256 105.044708 0.438 105.057304 1.525 105.069824 6.503 106.041313 0.263 106.065102 0.25 107.049103 0.889 111.044052 0.127 113.038544 0.132 114.046394 0.206 115.041672 0.042 115.054176 25.052999 115.057816 0.231 115.062119 0.101 116.049446 1.725 116.062035 0.493 117.052376 0.062 117.057251 11.539 117.059326 0.166 117.062164 0.104 117.069618 0.346 118.041283 0.091 118.065056 0.193 120.044403 0.175 120.080666 0.079 128.049454 0.108 128.061996 0.234 129.069824 0.268 130.065125 3.961 131.049133 1.201 131.072922 1.766 132.044418 0.265 132.056992 0.296 132.080734 12.384 132.083145 0.138 132.085876 0.087 133.052216 4.355 133.064743 3.052 133.067886 0.046 134.060013 0.316 139.054153 0.061 140.0495 0.678 140.996109 0.19 141.057297 0.926 142.06514 4.35 142.068558 0.051 143.04895 0.15 143.060608 0.147 143.072983 3.104 143.076523 0.041 143.9832 0.328 144.044403 0.345 144.056763 0.174 144.080765 0.047 145.052216 0.356 145.064713 0.063 146.060089 0.059 148.07547 0.097 149.703903 0.048 149.711334 0.085 149.713943 0.113 149.716293 0.167 149.725616 0.058 150.055069 0.121 154.065079 0.123 155.072937 0.08 156.080765 0.415 157.010925 0.154 158.06012 0.794 158.9534 0.056 159.006668 1.515 159.067932 4.837 159.083176 0.082 160.044189 0.259 160.050491 0.144 160.058624 0.071 160.063232 0.128 160.065521 0.147 160.067688 0.763 160.075638 100.0 160.082932 0.51 160.085815 0.314 160.087952 0.088 160.09024 0.093 160.100464 0.296 160.106674 0.332 160.115814 0.135 160.124802 0.061 161.059769 0.181 162.055038 0.092 166.065216 0.08 167.072998 0.1 170.071487 0.069 172.075912 0.056 173.522552 0.064 173.525543 0.077 174.091553 0.088 174.127701 0.177 177.102325 0.487 183.067978 0.138 184.07579 0.917 185.070953 0.076 186.078918 0.071 187.062805 0.073 190.085953 0.087 200.999359 0.179 201.102402 0.58 202.086395 2.976 202.108368 0.083 219.010315 1.035 219.113205 2.328 END IONS BEGIN IONS TITLE=CCMSLIB00010142920 PEPMASS=219.113 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=MCE-DRUG NAME=N-Acetyl-5-hydroxytryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1c[nH]c2c1cc(O)cc2 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142920 SCANS=13196 40.018738 0.221 43.017708 1.105 44.049328 0.209 45.987041 0.55 49.010536 0.25 54.033691 0.286 55.017639 0.31 55.054123 0.206 61.010422 2.204 65.038322 0.334 67.041405 2.176 79.021072 0.28 79.053925 1.059 86.059914 0.877 91.053955 1.157 94.041008 0.491 95.048759 0.418 97.007385 0.655 103.054062 0.561 104.049324 0.334 105.069679 5.676 106.065071 0.173 107.048904 0.573 115.054047 19.525 115.062119 0.23 116.049301 0.693 117.057137 11.534 117.068932 0.353 118.064819 0.208 120.080666 0.18 130.065018 1.309 131.049072 0.981 131.072723 1.296 132.0569 0.19 132.080658 12.148 133.052155 1.681 133.064682 3.187 134.059937 0.493 140.049393 0.309 140.995941 0.211 141.056946 0.324 142.065109 3.514 143.048294 0.185 143.061096 0.174 143.072906 3.053 143.983292 0.636 144.044296 0.295 144.056625 0.319 145.05217 0.414 148.07547 0.221 157.010925 0.352 159.006607 3.352 159.067932 4.81 159.083176 0.188 160.044189 0.59 160.050491 0.328 160.075607 100.0 160.100464 0.676 160.106674 0.757 160.115814 0.308 160.124802 0.14 173.525772 0.175 174.127701 0.404 177.102325 1.111 184.076111 0.298 190.085953 0.199 200.999374 0.408 201.102448 1.299 202.086456 5.56 202.108368 0.189 219.010315 2.361 219.113205 5.31 END IONS BEGIN IONS TITLE=CCMSLIB00010142921 PEPMASS=219.113 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=MCE-DRUG NAME=N-Acetyl-5-hydroxytryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1c[nH]c2c1cc(O)cc2 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142921 SCANS=13197 43.017708 5.089 44.049328 0.962 45.987041 2.531 49.010536 1.15 54.033691 1.316 55.017639 1.428 55.054123 0.949 61.010395 10.15 65.038322 1.538 67.041405 10.022 79.053925 4.877 86.06002 1.129 91.053955 5.33 94.041008 2.261 95.048759 1.925 97.007385 3.015 103.054062 2.585 104.049324 1.536 105.069679 26.145 106.065071 0.796 107.048904 2.641 115.054047 89.931999 115.062119 1.062 116.049301 3.193 117.057137 53.124001 117.068932 1.624 118.064819 0.957 120.080666 0.827 130.065018 6.031 131.049072 4.517 131.072723 5.972 132.0569 0.875 132.080658 55.953999 133.052155 7.743 133.064682 14.677 134.059937 2.269 140.049393 1.424 141.056946 1.491 142.065109 16.186001 143.048294 0.85 143.061096 0.801 143.072906 14.064 143.983292 2.928 144.044296 1.361 144.056625 1.467 145.05217 1.907 148.075897 1.016 159.006546 1.979 159.067932 22.155001 159.083176 0.865 160.075714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142922 PEPMASS=219.113 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=MCE-DRUG NAME=N-Acetyl-5-hydroxytryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1c[nH]c2c1cc(O)cc2 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142922 SCANS=13198 40.017704 0.178 40.019661 0.231 61.010452 0.186 79.020912 0.309 86.05983 0.887 140.995941 0.233 148.07486 0.174 157.011047 0.293 159.006622 2.387 160.044296 0.652 160.050491 0.363 160.075623 100.0 160.100464 0.747 160.106766 0.727 160.115738 0.304 160.124802 0.154 173.525772 0.193 174.127563 0.338 177.102432 1.227 184.076447 0.295 190.085953 0.22 200.999542 0.451 201.102524 1.436 202.086578 6.144 202.108368 0.209 219.010513 2.609 219.113281 5.868 END IONS BEGIN IONS TITLE=CCMSLIB00010142923 PEPMASS=219.113 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=MCE-DRUG NAME=N-Acetyl-5-hydroxytryptamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1c[nH]c2c1cc(O)cc2 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142923 SCANS=13199 40.01786 0.221 61.010635 0.242 79.021278 0.22 86.059952 0.877 132.080612 0.353 157.010834 0.352 159.006592 3.352 160.044083 0.59 160.075562 100.0 160.100464 0.65 160.106583 0.757 160.115875 0.308 174.127808 0.404 177.102066 0.414 184.075806 0.298 200.999176 0.376 201.10228 0.511 202.086304 4.473 219.009949 1.275 219.1129 1.193 END IONS BEGIN IONS TITLE=CCMSLIB00010142924 PEPMASS=220.133 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=MCE-DRUG NAME=alminoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)CNc1ccc(C(C)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) INCHIAUX=FPHLBGOJWPEVME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142924 SCANS=13200 41.038662 0.205 42.033886 1.229 43.017933 0.239 43.532104 0.194 50.015152 0.53 51.022972 9.656 51.939983 0.502 52.018265 0.153 53.03862 1.684 54.033863 0.605 55.05418 2.136 57.069904 0.303 61.010513 0.643 62.018471 0.319 63.022911 1.168 64.026276 0.743 65.038574 5.68 66.033844 0.156 66.041893 0.81 66.046394 3.457 67.041641 0.715 67.05426 0.323 68.044968 0.34 68.942696 0.299 72.936836 0.376 74.015083 0.308 75.022949 0.414 76.030769 0.255 77.038559 15.661 78.033768 0.276 78.041916 0.762 78.046394 1.01 79.021019 1.089 79.041649 0.287 79.054199 2.095 80.049461 1.073 80.057541 0.816 81.069847 0.601 89.038544 2.911 90.041908 2.04 90.046379 1.333 91.049721 0.625 91.054214 4.239 92.049461 1.731 92.057541 0.618 92.062004 0.211 93.057297 23.454 93.069855 3.632 94.041283 0.299 94.065102 4.305 95.044716 0.171 95.049126 15.685 96.052437 0.702 102.046387 1.299 103.054214 24.237 103.058281 0.214 104.049469 2.879 104.057556 0.952 105.044716 2.486 105.052795 0.322 105.057312 2.19 105.069855 2.357 106.060684 0.305 106.065102 5.13 106.073196 2.088 107.04908 0.273 107.072968 0.66 107.08548 0.474 108.052422 0.205 108.08078 0.528 110.060066 0.428 115.054222 5.194 116.049507 0.291 116.057579 9.083 116.06205 1.221 117.052818 0.596 117.057281 6.171 117.069817 1.748 118.054291 0.161 118.060638 3.249 118.065079 4.762 119.049126 0.221 119.072952 8.061 120.076302 0.577 120.080742 100.0 120.082832 2.029 120.086006 0.978 120.088844 1.091 120.100792 0.509 121.064819 0.761 122.060013 1.759 126.046417 1.187 127.054237 1.813 128.0495 0.512 128.062073 0.993 129.057251 0.266 129.069885 0.765 130.065155 9.91 131.049057 0.203 131.068481 1.248 131.072952 2.826 132.052475 0.421 132.076324 0.513 132.080765 28.914 132.083313 0.309 132.086441 0.161 133.052246 0.654 133.064835 0.469 133.084122 3.711 133.088547 30.495001 133.091003 0.279 134.055588 1.466 134.059921 0.242 134.0681 1.033 134.096451 1.011 134.956116 1.007 135.067841 0.333 140.049469 0.166 141.052872 0.254 141.057373 0.229 141.069885 1.101 142.060669 0.368 142.06517 0.734 142.077698 1.457 143.068466 1.506 143.072998 4.678 144.076309 1.122 144.08078 32.646999 144.083374 0.295 145.064819 2.668 145.088623 8.751 146.060104 0.206 146.096405 1.347 146.956558 0.513 147.104218 2.551 149.714294 0.533 149.716385 0.564 150.054932 0.161 150.091339 4.324 150.951065 0.988 155.060486 0.498 155.954605 0.32 156.08078 0.241 157.088699 0.249 157.101242 0.501 158.096466 3.271 159.063446 0.288 159.067978 0.348 159.104324 11.859 160.010086 0.176 160.071274 1.672 160.075729 8.133 160.112122 0.785 161.072891 1.3 161.079102 38.890999 161.087051 0.236 162.09137 0.577 163.062927 1.095 164.070709 0.249 164.967392 0.19 165.078598 14.009 166.085938 0.31 168.961258 0.451 172.112122 0.538 173.520859 0.328 173.524841 0.284 174.116379 0.328 174.119141 0.532 174.127899 92.697998 174.136871 0.739 174.141861 0.165 174.951614 0.455 178.086365 63.469002 178.095535 0.527 178.104996 0.344 178.946289 0.254 192.102081 0.67 192.962219 1.8 196.956482 0.487 203.089691 0.571 220.13353 28.190001 END IONS BEGIN IONS TITLE=CCMSLIB00010142925 PEPMASS=220.133 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=MCE-DRUG NAME=alminoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)CNc1ccc(C(C)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) INCHIAUX=FPHLBGOJWPEVME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142925 SCANS=13201 42.033772 0.55 55.054134 3.624 61.010456 1.091 62.018471 0.541 72.936836 0.638 79.021019 1.848 79.054054 0.795 91.0541 1.2 93.057358 0.644 93.069664 1.412 94.064865 1.159 95.049034 0.578 103.054062 2.944 105.069687 1.515 106.064987 2.258 106.07309 0.878 115.054024 2.117 116.057564 3.156 117.057137 3.331 117.069214 0.644 118.064606 2.775 119.072884 4.128 120.080658 100.0 120.088867 1.852 120.100792 0.864 122.059944 1.351 130.065079 2.412 131.072571 1.755 132.080673 22.580999 133.088104 10.988 134.067841 0.52 134.096542 0.901 134.9561 1.71 142.077484 0.525 144.080673 11.008 145.088608 2.514 146.096344 1.843 147.104218 4.329 150.091232 2.171 150.951065 1.676 155.954605 0.544 158.09639 1.18 159.104263 3.832 160.075546 4.64 160.112076 1.333 161.079086 19.469999 162.091354 0.98 164.070755 0.423 165.078598 23.773001 166.085693 0.526 168.961258 0.765 173.520859 0.556 174.127884 56.995998 174.951614 0.772 178.086456 29.719999 178.104996 0.584 178.946289 0.431 192.102081 1.137 192.962219 3.055 196.956482 0.826 203.089691 0.968 220.13353 47.834999 END IONS BEGIN IONS TITLE=CCMSLIB00010142926 PEPMASS=220.133 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=MCE-DRUG NAME=alminoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)CNc1ccc(C(C)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) INCHIAUX=FPHLBGOJWPEVME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142926 SCANS=13202 42.033772 0.55 55.054092 3.624 61.010529 1.091 62.018471 0.541 72.936836 0.638 79.021034 1.848 79.054054 0.795 91.0541 1.2 93.057358 0.644 93.069664 1.412 94.064865 1.159 95.049034 0.578 103.054062 2.944 105.069687 1.515 106.064987 2.258 106.07309 0.878 115.054024 2.117 116.057564 3.156 117.057137 3.331 117.069214 0.644 118.064384 2.775 119.072884 4.128 120.080612 100.0 120.088959 1.852 120.100792 0.864 122.059944 1.351 130.065079 2.412 131.072571 1.755 132.080643 22.580999 133.088135 10.988 134.067841 0.52 134.096542 0.901 142.077484 0.525 144.080673 11.008 145.088593 2.514 146.096527 1.843 150.091187 2.171 158.09639 1.18 159.104233 3.427 160.074066 1.491 160.112076 1.333 161.079041 4.471 174.12796 3.196 178.086395 5.163 END IONS BEGIN IONS TITLE=CCMSLIB00010142927 PEPMASS=220.133 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=MCE-DRUG NAME=alminoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)CNc1ccc(C(C)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) INCHIAUX=FPHLBGOJWPEVME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142927 SCANS=13203 55.054131 5.39 61.010349 1.384 79.020981 1.269 106.06498 1.21 118.065369 1.046 120.080688 100.0 120.088684 1.698 132.080719 14.568 133.087738 1.688 134.956039 3.215 144.08075 1.279 145.088593 3.359 146.095947 1.549 147.104248 8.141 150.091293 2.399 150.951111 3.152 155.954788 1.022 159.10434 7.207 160.075729 7.95 161.079102 36.618 165.078659 34.799 166.085693 0.989 174.12793 91.885002 174.951614 1.451 178.086517 55.896 178.104996 1.099 192.102097 2.138 192.962311 3.285 220.133713 25.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010142928 PEPMASS=220.133 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=MCE-DRUG NAME=alminoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(C)CNc1ccc(C(C)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) INCHIAUX=FPHLBGOJWPEVME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142928 SCANS=13204 55.054283 2.096 118.065063 0.745 120.080818 31.041 132.080795 4.07 134.956299 0.844 145.088699 0.971 147.104187 6.318 150.951019 2.708 155.954422 0.925 159.103958 1.281 160.075867 8.14 161.079071 31.943001 162.091354 1.719 164.070755 0.742 165.078552 41.709 168.961258 1.342 173.520859 0.976 174.127838 100.0 178.08638 43.355999 178.946289 0.757 192.102051 1.977 192.962158 5.36 196.956482 1.45 203.089691 1.699 220.133469 83.928001 END IONS BEGIN IONS TITLE=CCMSLIB00010142929 PEPMASS=160.133 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=MCE-DRUG NAME=methacholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OC(C)C[N+](C)(C)C INCHI=InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 INCHIAUX=NZWOPGCLSHLLPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142929 SCANS=13205 41.038574 1.487 42.033905 0.209 43.015335 0.473 43.017815 70.617996 43.019962 2.47 43.022118 0.616 43.024563 0.179 44.049416 0.143 46.99493 0.195 48.990704 0.221 58.065048 0.403 59.048946 0.438 60.080608 3.63 61.010509 0.147 61.028294 0.545 63.00626 0.155 63.997562 0.701 64.996902 0.179 65.000946 0.193 65.993324 0.788 66.99662 0.24 70.065056 0.539 79.021011 1.332 80.020271 0.283 80.024437 1.131 81.016777 1.669 82.020157 1.175 84.080673 0.265 85.08847 1.014 100.111984 1.404 101.055649 0.067 101.059502 100.0 101.062737 0.134 101.066727 1.842 101.07135 1.242 101.074928 0.875 101.079704 0.388 101.08403 0.215 160.133316 16.094999 END IONS BEGIN IONS TITLE=CCMSLIB00010142930 PEPMASS=160.133 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=MCE-DRUG NAME=methacholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OC(C)C[N+](C)(C)C INCHI=InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 INCHIAUX=NZWOPGCLSHLLPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142930 SCANS=13206 41.038525 1.487 43.015335 0.473 43.017754 70.617996 43.019962 2.47 43.022118 0.616 43.024563 0.179 44.049416 0.143 46.99493 0.195 48.990704 0.221 58.06498 0.403 59.048946 0.438 60.080608 3.63 61.010509 0.147 61.028229 0.545 63.00626 0.155 63.997562 0.701 64.996902 0.179 65.000946 0.193 65.993324 0.788 66.99662 0.24 70.064972 0.341 79.021011 1.332 80.020271 0.283 80.024437 1.131 81.016777 1.669 82.020157 1.175 84.080536 0.138 85.088364 1.014 100.11187 0.876 101.059479 100.0 101.066727 1.842 101.07135 1.242 101.074928 0.875 101.079704 0.388 101.08403 0.215 160.133316 16.094999 END IONS BEGIN IONS TITLE=CCMSLIB00010142931 PEPMASS=160.133 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=MCE-DRUG NAME=methacholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OC(C)C[N+](C)(C)C INCHI=InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 INCHIAUX=NZWOPGCLSHLLPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142931 SCANS=13207 41.038506 2.106 43.015335 0.67 43.01775 100.0 43.019951 3.498 43.021023 2.811 43.022133 0.872 43.023342 0.418 43.024563 0.253 44.049416 0.202 46.99493 0.276 48.990704 0.313 58.06498 0.57 59.048946 0.62 60.080608 1.729 61.010509 0.208 61.028229 0.772 63.00626 0.219 63.997532 0.993 64.996902 0.253 65.000946 0.274 65.993317 1.116 66.99662 0.34 70.064972 0.483 79.020996 0.611 80.024437 0.594 81.016747 0.758 82.020149 0.483 84.080536 0.195 85.088371 1.436 100.111786 0.414 101.059471 1.729 END IONS BEGIN IONS TITLE=CCMSLIB00010142932 PEPMASS=160.133 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=MCE-DRUG NAME=methacholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OC(C)C[N+](C)(C)C INCHI=InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 INCHIAUX=NZWOPGCLSHLLPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142932 SCANS=13208 41.038532 1.757 43.015331 0.472 43.017769 76.364998 43.01997 2.492 43.021008 1.927 43.02211 0.773 43.023338 0.352 60.080639 4.296 63.997681 0.318 65.993347 0.271 79.021034 2.022 80.020279 0.455 80.024452 1.809 81.016792 2.563 82.020187 1.817 85.088341 0.283 100.111893 1.449 101.059502 100.0 101.066467 1.502 101.071411 1.179 101.074982 0.83 101.079659 0.389 160.133255 2.904 END IONS BEGIN IONS TITLE=CCMSLIB00010142933 PEPMASS=160.133 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=MCE-DRUG NAME=methacholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OC(C)C[N+](C)(C)C INCHI=InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 INCHIAUX=NZWOPGCLSHLLPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142933 SCANS=13209 41.038696 0.138 43.017742 17.6 43.019974 0.797 43.020958 0.419 43.022095 0.212 60.080589 3.63 79.020988 1.332 80.020271 0.283 80.024422 1.131 81.016769 1.669 82.020134 1.175 100.11187 0.876 101.059464 100.0 101.066856 1.842 101.07132 1.242 101.074898 0.875 101.079735 0.388 101.08403 0.215 160.133316 16.094999 END IONS BEGIN IONS TITLE=CCMSLIB00010142934 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142934 SCANS=13210 40.026245 0.066 40.27552 0.17 40.277676 0.283 41.038597 0.166 42.033772 0.519 42.041862 0.061 43.01778 4.856 43.019978 0.198 43.041576 0.102 44.021141 1.607 44.023499 0.063 44.0494 19.007 44.051674 0.778 44.053963 0.223 44.056519 0.054 45.057243 0.3 46.975071 0.07 46.994923 0.097 47.982952 0.07 48.990726 0.611 50.015156 0.173 50.989933 0.062 51.022976 1.555 53.00222 0.068 53.038616 0.076 54.010033 0.068 55.017906 0.054 55.02895 0.074 55.041599 0.079 56.04937 0.31 58.065044 0.071 59.049145 0.046 60.080647 0.192 61.010502 0.107 61.084026 0.085 62.015114 0.165 63.00631 0.622 63.022938 1.607 63.997608 0.293 64.01416 0.181 64.0308 0.021 64.985588 0.111 65.005646 0.037 65.038551 13.227 65.041222 0.051 65.99337 2.241 65.99752 0.045 66.001778 0.133 67.992577 0.16 67.99752 0.105 71.060249 0.118 77.038551 0.147 79.021034 0.716 79.054153 0.207 80.024574 0.075 81.016823 6.186 81.025452 0.4 82.020195 0.105 83.016006 0.413 83.02124 0.249 83.060204 0.098 84.068054 0.566 86.091675 0.049 89.038567 0.091 90.046486 0.049 91.040169 0.019 91.04892 0.032 91.054123 43.971001 91.056854 0.387 91.060677 0.474 91.064392 0.67 91.06723 0.454 91.071159 0.157 91.075134 0.095 91.078766 0.064 95.049126 0.945 101.059601 3.38 101.066658 0.054 102.046394 0.05 102.063026 5.106 102.070198 0.046 103.054169 1.505 104.049423 0.108 105.044701 0.145 105.069847 0.533 106.065086 0.692 115.054207 0.313 116.0495 0.403 117.057312 0.517 117.069672 0.097 118.065132 0.434 130.065201 0.372 131.072983 0.079 132.068481 0.056 132.080826 0.586 133.076065 0.267 143.073166 0.047 144.081039 0.066 149.717056 0.069 159.09198 0.148 160.099823 0.415 160.968445 0.044 161.059219 0.236 161.06665 0.201 161.075653 0.686 161.08287 0.442 161.107513 100.0 161.133102 1.435 161.138794 0.051 161.148941 0.212 161.157303 0.116 161.165802 0.094 161.19281 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010142935 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142935 SCANS=13211 40.026245 0.066 40.27552 0.17 40.277676 0.283 41.038521 0.133 42.033772 0.519 42.041862 0.061 43.01778 4.856 43.019978 0.198 43.041576 0.102 44.021141 1.607 44.023499 0.063 44.0494 19.007 44.051674 0.778 44.053963 0.223 44.056519 0.054 45.057243 0.3 46.975071 0.07 46.994923 0.097 47.982952 0.07 48.990726 0.611 50.989933 0.062 51.023239 0.042 55.02895 0.074 55.041599 0.079 56.04937 0.31 58.065044 0.071 59.049145 0.046 60.080647 0.192 61.010502 0.107 61.084026 0.085 63.00631 0.622 63.023178 0.046 63.997608 0.293 64.01416 0.181 64.985588 0.111 65.005646 0.037 65.038437 1.828 65.99337 2.241 65.99752 0.045 66.001778 0.133 67.992577 0.16 67.99752 0.105 71.060249 0.118 79.021034 0.716 79.054054 0.207 80.024574 0.075 81.016823 6.186 81.025452 0.4 82.020195 0.105 83.016006 0.413 83.02124 0.249 83.060204 0.098 84.068054 0.566 86.091675 0.049 89.038559 0.073 90.046555 0.049 91.054062 43.971001 91.060791 0.474 91.064392 0.67 91.06723 0.454 91.071159 0.157 91.075134 0.095 91.078766 0.064 95.049088 0.117 101.059601 3.38 101.066658 0.054 102.063026 5.106 102.070198 0.046 103.054153 1.505 104.049324 0.108 105.069817 0.533 106.065048 0.692 115.054199 0.313 116.0495 0.403 117.057312 0.517 117.069672 0.097 118.065132 0.434 130.065216 0.372 131.072968 0.079 132.068573 0.056 132.080856 0.586 133.07608 0.267 143.073166 0.047 144.081039 0.066 149.717056 0.069 159.09198 0.148 160.099823 0.415 160.968445 0.044 161.059219 0.236 161.06665 0.201 161.075653 0.686 161.08287 0.442 161.107513 100.0 161.133102 1.435 161.138794 0.051 161.148941 0.212 161.157303 0.116 161.165802 0.094 161.19281 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010142936 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142936 SCANS=13212 40.026245 0.15 41.038521 0.302 42.033772 1.179 42.041862 0.138 43.017776 11.043 43.019978 0.45 43.041576 0.232 44.021145 3.655 44.023499 0.144 44.0494 43.227001 44.051678 1.769 44.053963 0.508 44.056519 0.122 45.057243 0.682 46.975071 0.158 46.994923 0.221 47.982952 0.159 48.990726 1.389 50.989933 0.14 51.023239 0.095 55.02895 0.168 55.041599 0.18 56.04937 0.705 58.065044 0.161 59.049145 0.105 60.080631 0.176 61.010502 0.244 63.00631 1.414 63.023178 0.106 63.997608 0.666 64.01416 0.412 64.985588 0.252 65.005646 0.085 65.038437 4.158 65.99337 5.097 65.99752 0.103 66.001778 0.302 67.992577 0.364 67.99752 0.239 71.060249 0.268 79.021072 0.662 79.054054 0.472 81.016846 4.806 81.025497 0.331 82.020294 0.11 83.016014 0.344 83.02124 0.226 83.060204 0.224 84.068054 1.288 86.091675 0.11 89.038559 0.166 90.046555 0.112 91.054054 100.0 91.060791 1.077 91.064392 1.523 91.06723 1.032 91.071159 0.358 91.075134 0.216 91.078766 0.145 95.049088 0.266 101.059647 0.142 102.063019 0.194 103.054153 3.423 104.049324 0.246 105.069817 1.211 106.065048 1.573 115.054199 0.711 116.0495 0.916 117.057312 1.177 117.069672 0.221 118.065132 0.986 130.065216 0.846 131.072968 0.179 132.068573 0.128 132.080902 1.333 133.07608 0.608 143.073166 0.108 144.081039 0.15 159.092026 0.337 160.099792 0.943 161.10762 15.825 161.138794 0.115 END IONS BEGIN IONS TITLE=CCMSLIB00010142937 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142937 SCANS=13213 40.27552 0.17 40.277676 0.283 43.017792 1.064 44.021137 0.446 44.049412 1.773 44.051666 0.07 60.080654 0.192 61.084026 0.085 63.006302 0.097 65.993355 0.142 79.021027 0.716 80.024574 0.075 81.016815 6.186 81.025436 0.4 82.020149 0.105 83.016006 0.413 83.02124 0.249 91.054916 0.434 101.059601 3.38 101.066658 0.054 102.063026 5.106 102.070198 0.046 132.080582 0.077 149.717056 0.069 159.091904 0.07 160.100021 0.067 160.968445 0.044 161.059219 0.236 161.06665 0.201 161.075653 0.686 161.08287 0.442 161.107513 100.0 161.133102 1.435 161.148941 0.212 161.157303 0.116 161.165802 0.094 161.19281 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010142938 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142938 SCANS=13214 40.026241 0.15 41.038528 0.302 42.033775 1.145 42.041847 0.134 43.017773 11.043 43.019981 0.442 43.021004 0.316 43.041573 0.232 44.021145 3.603 44.023502 0.144 44.049397 43.227001 44.051685 1.686 44.052708 1.185 44.053947 0.508 44.056519 0.122 45.057247 0.682 46.994926 0.162 47.983013 0.101 48.990711 0.935 55.028946 0.168 55.04163 0.18 56.049358 0.696 58.064972 0.152 60.080711 0.133 61.010571 0.122 63.006298 0.915 63.023178 0.106 63.997627 0.45 64.01416 0.263 64.985657 0.146 65.038437 4.158 65.993362 3.56 66.00177 0.22 67.99263 0.265 67.997559 0.138 71.060249 0.268 79.021049 0.382 79.054024 0.472 81.016846 3.387 81.025444 0.214 83.016022 0.257 83.021202 0.125 83.060181 0.151 84.068054 1.288 89.038521 0.166 90.046333 0.112 91.054054 100.0 91.061081 1.077 91.064384 1.464 91.0672 1.032 91.071213 0.358 91.074959 0.216 95.049103 0.246 101.059578 0.142 102.063057 0.169 103.054153 3.423 104.049431 0.246 105.069824 1.143 106.065033 1.507 115.054207 0.699 116.0495 0.916 117.057297 1.177 117.069588 0.221 118.065155 0.986 130.065186 0.82 131.072998 0.179 132.068604 0.128 132.080856 1.193 133.07605 0.608 144.081238 0.14 159.091858 0.327 160.099731 0.943 161.10762 15.751 161.138733 0.115 END IONS BEGIN IONS TITLE=CCMSLIB00010142939 PEPMASS=161.107 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=MCE-DRUG NAME=tolazoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(CC2=NCCN2)cc1 INCHI=InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) INCHIAUX=JIVZKJJQOZQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142939 SCANS=13215 40.27552 0.17 40.277676 0.283 43.017792 1.064 44.021137 0.446 44.049412 1.773 44.051666 0.07 60.080654 0.192 61.084026 0.085 63.006386 0.042 65.993408 0.086 79.021065 0.501 80.024712 0.044 81.016846 4.118 81.025482 0.244 82.020119 0.057 83.016045 0.27 83.021233 0.173 91.054916 0.434 101.059601 3.38 101.066658 0.054 102.063026 5.106 102.070198 0.046 132.080582 0.077 149.717972 0.058 159.091904 0.07 160.100021 0.067 160.968445 0.044 161.057892 0.094 161.06665 0.201 161.075653 0.686 161.08287 0.442 161.107513 100.0 161.133102 1.435 161.148941 0.212 161.157303 0.116 161.165802 0.094 161.19281 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010142940 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142940 SCANS=13216 40.01825 0.136 41.038647 0.381 42.033897 0.048 43.017937 0.059 45.033428 0.39 46.995106 0.035 50.015167 0.061 51.022984 0.139 52.018215 0.151 52.03083 0.03 53.002247 0.077 54.010052 0.12 54.033878 0.041 55.017883 0.098 55.054234 0.066 56.049522 0.365 56.964638 0.102 57.934868 0.05 58.932667 0.185 61.010616 0.255 62.015083 0.033 62.018467 0.06 63.022957 0.218 64.018166 0.231 64.030785 0.043 65.026009 0.044 65.031387 0.037 65.034805 0.046 65.038544 72.935997 65.041176 0.459 65.044136 0.204 66.033829 1.421 68.049324 0.342 74.01506 0.046 74.9375 0.043 75.935356 0.329 79.017761 0.062 83.04895 0.08 89.05957 0.293 90.033836 0.155 90.904739 0.039 91.041656 0.091 92.041481 0.063 92.045769 0.165 92.049454 46.492001 92.052246 0.653 92.055504 0.311 92.059753 0.205 92.062653 0.162 93.033493 0.082 93.945885 0.038 95.049072 0.063 97.007431 0.063 103.91256 0.072 105.928192 0.19 108.044357 0.059 110.060005 5.283 110.067413 0.067 111.044037 0.059 119.03688 0.049 120.01461 0.027 120.017929 0.078 120.023666 0.265 120.02784 0.044 120.030556 0.033 120.033356 0.047 120.036453 0.19 120.039352 0.481 120.04438 100.0 120.046494 0.16 120.049538 0.848 120.05304 0.927 120.057007 0.042 120.060196 0.511 120.064484 0.484 120.07032 0.161 120.076202 0.094 123.938789 0.134 133.085953 0.104 135.938736 0.028 138.925781 0.044 149.713974 0.03 149.716217 0.088 153.949493 0.187 157.010452 0.057 166.995392 0.075 171.960129 0.108 185.005783 0.087 194.990768 0.114 195.077011 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010142941 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142941 SCANS=13217 41.038509 0.141 43.017933 0.113 45.033428 0.75 55.054127 0.126 56.964638 0.196 61.010548 0.234 65.038422 21.882999 65.042213 0.494 65.044632 0.393 68.049278 0.658 75.935287 0.126 79.017761 0.119 83.048805 0.153 89.05957 0.564 92.04174 0.122 92.049278 31.844999 92.055435 0.597 92.059753 0.394 92.062653 0.311 95.049072 0.121 97.007431 0.121 108.044281 0.113 110.059898 10.157 110.067413 0.128 120.017929 0.15 120.023849 0.51 120.044312 100.0 120.052757 1.782 120.060272 0.983 120.064445 0.931 120.07032 0.309 120.076202 0.181 133.085953 0.199 153.949585 0.359 157.010452 0.109 166.995392 0.144 171.960129 0.207 185.005783 0.167 194.990768 0.219 195.077011 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010142942 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142942 SCANS=13218 41.038509 0.416 43.017933 0.331 45.033413 2.141 55.054127 0.37 56.964638 0.576 65.038414 64.408997 65.042213 1.453 65.044632 1.157 65.046326 0.616 68.049278 1.935 75.935287 0.371 79.017761 0.349 83.048805 0.451 92.04174 0.358 92.049278 93.731003 92.055435 1.758 92.059753 1.16 92.062653 0.915 95.049072 0.355 97.007431 0.357 108.044281 0.333 110.059898 29.893999 110.067413 0.378 120.044304 100.0 120.053307 2.449 120.060753 0.643 120.064323 0.849 157.010452 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010142943 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142943 SCANS=13219 45.033443 0.611 61.010468 0.135 65.038879 0.116 89.059578 0.571 92.049454 0.215 120.017929 0.152 120.044296 100.0 120.052711 1.806 120.060242 0.956 120.064484 0.943 120.070312 0.295 120.075737 0.174 133.085953 0.202 153.94957 0.364 166.995392 0.146 171.960037 0.205 194.990768 0.222 195.076965 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010142944 PEPMASS=195.076 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=MCE-DRUG NAME=4-Aminohippuric acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142944 SCANS=13220 45.033428 0.75 61.010593 0.234 65.038765 0.161 89.059563 0.544 92.049377 0.504 110.059959 0.236 120.023849 0.51 120.044327 100.0 120.052544 1.685 120.060188 0.983 120.064438 0.882 120.070328 0.309 120.076645 0.181 153.949615 0.167 171.960205 0.207 185.005783 0.167 195.077133 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010142945 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142945 SCANS=13221 41.038483 1.891 42.033894 1.125 43.017799 1.512 43.028915 0.878 43.054077 1.496 44.979408 1.522 50.015133 0.525 51.022964 3.833 52.030804 1.201 53.038601 6.307 55.01767 0.588 55.054161 1.276 63.022896 0.411 65.038551 13.551 66.046204 1.038 67.041695 0.323 67.054146 1.743 69.033295 11.541 69.044739 0.372 70.995003 1.746 71.04911 9.076 76.018127 0.294 77.038391 1.301 78.033813 2.872 78.046318 15.943 79.017792 0.302 79.021057 1.519 79.041649 1.812 79.05397 8.915 80.024277 0.481 80.049126 0.905 81.057373 0.338 85.028214 0.854 86.00592 0.602 90.033813 0.721 91.041626 0.356 91.054031 1.374 92.049423 7.553 93.057167 8.639 94.065109 17.986 95.049034 4.477 95.068581 0.295 96.044312 4.943 100.021538 0.582 103.029091 0.584 104.013077 0.412 104.049393 14.899 105.044678 0.93 105.05719 12.654 106.06498 17.872 107.072868 20.476 107.085312 0.857 108.044235 2.185 108.080765 3.062 109.051636 0.705 109.084175 0.358 109.101021 0.715 110.060043 21.952 111.026299 0.916 112.029678 0.309 113.016777 5.377 114.020233 1.008 115.054138 0.29 117.044701 0.425 117.057121 0.835 118.039948 1.225 118.052551 0.96 118.064995 1.346 119.036591 0.494 119.060356 1.208 119.072731 1.238 120.044281 1.247 120.068199 0.426 120.080696 5.133 121.075966 1.132 121.088516 2.845 122.052422 0.822 122.05481 0.459 122.060089 69.468002 122.062233 0.296 122.065269 0.542 123.067841 21.354 124.075752 8.887 125.095879 0.933 126.037262 0.46 127.032639 0.322 128.062164 0.292 129.044785 0.288 130.065079 1.014 131.060608 0.73 131.072968 2.125 132.044098 1.026 132.055664 0.436 132.080917 3.943 133.06369 0.716 134.059967 0.608 134.096558 3.85 135.030151 0.292 135.055222 0.913 135.06778 1.166 135.080338 0.608 135.091751 1.798 136.075943 1.756 136.095154 0.645 137.071106 1.111 138.033829 0.429 140.049545 0.56 140.070816 0.83 141.057327 0.351 142.064972 1.133 143.073029 0.743 144.055634 0.558 144.08107 1.23 144.988953 0.495 145.050934 1.745 145.996735 0.544 146.059525 1.862 146.071365 0.848 146.096619 1.338 147.055298 0.316 148.07579 12.964 149.706085 0.5 149.712189 0.336 149.713776 0.717 149.716064 1.581 149.718796 0.42 149.723267 0.352 149.728027 0.297 150.055145 0.681 150.091553 1.344 152.040222 1.627 152.0495 0.713 152.052704 0.292 153.040604 0.264 153.045624 0.985 153.048157 7.899 153.05751 0.295 154.051636 2.296 154.065002 0.591 155.060394 0.348 155.063751 0.298 155.106735 1.155 156.080811 2.433 157.08876 1.876 159.055145 1.267 159.066681 2.686 160.050613 0.438 160.074539 1.246 161.058456 0.328 162.066742 1.274 162.091583 1.739 163.075562 1.627 163.09964 1.659 164.049545 0.772 164.082169 2.371 164.107574 0.645 165.04483 0.44 166.052658 0.65 167.060638 0.282 167.064026 2.245 168.068054 1.015 168.071701 14.215 168.993591 2.275 169.068497 0.285 169.075089 5.42 170.002029 0.683 171.009094 0.72 171.066818 0.849 172.133789 1.272 173.045868 0.671 173.08313 0.792 173.117569 1.005 173.520309 0.949 173.523911 0.981 173.52626 0.82 174.067062 0.563 174.092163 1.13 175.075851 1.527 176.107834 0.833 177.044922 0.823 177.07782 0.674 178.052795 0.764 178.061798 1.001 178.065384 0.375 179.060638 2.152 180.008972 0.774 180.056015 0.345 180.102615 0.903 181.076447 1.143 184.075958 2.363 187.061783 4.019 188.069595 20.872 188.074615 0.323 189.077698 1.255 190.052795 0.701 190.086258 0.611 191.048019 0.342 191.060608 0.583 192.068375 2.252 192.076813 0.504 192.102219 8.01 193.063629 1.075 193.076218 2.028 193.110184 100.0 194.071472 3.29 194.118011 2.191 195.055481 0.352 195.092377 0.581 196.087158 0.608 201.051819 27.875 201.077194 3.284 202.05069 0.895 202.054855 15.406 202.087601 0.594 203.060623 1.217 204.055878 1.575 204.10231 0.88 205.063797 0.658 205.073502 0.715 205.076508 1.326 206.071747 2.901 207.079559 3.92 208.087509 2.202 209.082535 0.292 210.078217 0.79 217.072861 2.129 217.098221 0.964 219.113098 0.569 220.088257 0.596 221.083618 1.189 222.090775 1.915 222.103165 0.288 223.087906 2.448 228.100983 0.717 228.998032 1.145 233.072998 0.762 233.080261 0.733 238.109558 0.908 247.08725 1.493 248.093689 9.433 249.1017 4.97 250.097702 1.066 250.102783 6.995 250.107346 4.259 251.109299 0.559 252.088638 0.79 257.10495 0.592 258.111908 1.806 264.125397 3.493 265.109009 1.981 266.100769 0.827 266.103729 0.811 267.112335 1.932 268.120056 8.947 274.110107 3.875 275.093414 1.036 276.090057 0.845 277.096893 1.178 280.120087 1.155 283.120117 1.878 286.019012 4.409 291.112823 0.606 292.120056 18.957001 294.135406 0.714 295.143829 1.886 309.120605 0.648 310.130859 15.089 312.146698 3.694 337.153198 0.589 338.159973 1.302 352.141205 0.684 362.163513 0.686 380.172638 13.779 408.178528 5.069 408.235077 1.468 END IONS BEGIN IONS TITLE=CCMSLIB00010142946 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142946 SCANS=13222 41.038383 1.891 43.017658 1.291 43.028839 0.878 43.053993 1.496 53.038319 0.639 55.01767 0.588 55.054073 1.276 65.038269 1.587 66.046059 1.038 67.053986 1.727 69.033295 11.541 71.04911 9.076 77.038216 1.301 78.046059 6.438 79.021057 1.519 79.053917 8.915 80.048981 0.905 85.028214 0.854 91.053871 1.374 92.049141 1.901 93.057091 8.639 94.065079 4.293 95.04879 3.537 96.043999 1.828 104.049141 6.354 105.044487 0.66 105.057091 12.654 106.064957 17.872 107.072861 20.476 107.085312 0.857 108.044128 2.185 108.080727 3.062 109.051384 0.705 109.101021 0.715 110.059937 4.231 113.016624 3.013 117.057007 0.835 118.052498 0.736 118.064995 1.346 119.060333 1.208 119.072647 1.238 120.044281 1.247 120.080666 5.133 121.075897 1.132 121.088478 2.845 122.052422 0.822 122.060196 56.799 123.067841 21.354 124.075768 8.887 125.095879 0.933 130.065048 1.014 131.060654 0.73 131.072968 2.125 132.044098 1.026 132.080963 3.943 133.063828 0.716 134.059967 0.608 134.096634 3.85 135.055008 0.794 135.067734 1.166 135.080338 0.608 136.075943 1.756 137.071106 1.111 140.070816 0.83 142.064957 1.133 143.073013 0.743 144.05574 0.558 144.08107 1.23 145.050903 1.037 146.059708 1.862 146.071365 0.848 146.096634 1.338 148.075821 12.964 150.091721 1.344 152.040222 1.627 153.045929 0.985 155.106735 1.155 156.080811 2.433 157.088776 1.876 159.055023 1.267 159.066849 2.27 160.074539 1.246 162.066742 1.274 162.09166 1.739 163.075562 1.627 163.099884 1.659 164.082169 2.371 164.107574 0.645 167.064102 2.245 168.068649 1.015 168.071426 5.856 168.993591 2.275 169.075043 4.153 170.002029 0.683 171.009094 0.72 171.066818 0.849 172.133789 1.272 173.08313 0.792 173.117569 1.005 173.520309 0.949 173.5215 0.736 173.523849 0.92 174.067062 0.563 174.092163 1.13 175.075851 1.527 176.107834 0.833 177.07782 0.674 178.061798 1.001 179.06076 0.707 180.008972 0.774 180.102615 0.903 181.076538 1.143 184.076126 2.363 187.061905 4.019 188.069733 16.834999 189.078217 0.829 190.086258 0.611 192.102417 7.228 193.110245 100.0 194.118134 2.191 195.093292 0.581 196.087204 0.608 201.052002 23.375 201.077011 2.959 202.054581 15.406 202.087601 0.594 204.10231 0.88 205.073502 0.715 205.076767 0.707 206.07225 1.123 207.079773 3.92 208.087662 2.202 210.078415 0.79 217.072861 2.129 217.098221 0.964 219.113098 0.569 220.088257 0.596 221.084061 1.189 222.091064 1.915 223.088242 2.448 228.100983 0.717 228.998032 1.145 233.072998 0.762 233.080261 0.733 238.109558 0.908 247.08725 1.493 248.093811 9.433 249.101822 4.97 250.102783 6.995 250.107193 4.259 251.109299 0.559 252.088638 0.79 257.10495 0.592 258.111908 1.806 264.125458 3.493 265.10907 1.981 266.100769 0.827 266.103729 0.811 267.112335 1.932 268.120056 8.947 274.110229 3.875 275.093506 1.036 276.090057 0.845 277.097137 1.178 280.120087 1.155 283.120117 1.878 286.019012 4.409 291.113647 0.606 292.120331 18.957001 294.135406 0.714 295.143829 1.886 309.120605 0.648 310.130859 15.089 312.146698 3.694 337.153198 0.589 338.159973 1.302 352.141205 0.684 362.163513 0.686 380.172638 13.779 408.178528 5.069 408.235077 1.468 END IONS BEGIN IONS TITLE=CCMSLIB00010142947 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142947 SCANS=13223 107.085381 12.081 109.101089 8.241 122.059883 13.65 125.096046 13.155 135.080505 8.572 155.10675 16.285 172.133713 17.943001 173.117798 11.924 173.520691 13.241 193.110031 86.089996 201.051926 100.0 202.054337 61.491001 292.120483 11.903 310.1315 11.285 380.173431 12.311 408.18042 11.349 END IONS BEGIN IONS TITLE=CCMSLIB00010142948 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142948 SCANS=13224 41.038383 7.146 43.017658 4.88 43.028839 3.319 43.053993 5.656 53.038319 2.415 55.01767 2.223 55.054073 4.822 65.038269 6.0 66.046059 3.922 67.053986 6.528 69.033157 43.623001 71.048767 27.542 77.038216 4.916 78.046059 24.334 79.021057 5.744 79.053894 33.698002 80.048981 3.423 85.028038 3.229 91.053871 5.195 92.049141 7.184 93.056999 32.654999 94.064812 16.226 95.04879 13.369 96.043999 6.909 104.049141 24.018 105.044487 2.495 105.057045 47.832001 106.064842 67.556999 107.072708 77.397003 108.044128 8.259 108.080498 11.574 109.051384 2.666 109.101044 2.313 110.05983 15.993 113.016624 11.389 117.057007 3.156 118.052498 2.78 118.064995 5.086 119.060333 4.564 119.072647 4.681 120.044281 4.713 120.080544 19.402 121.075729 4.28 121.088295 10.753 122.05986 100.0 123.06765 80.720001 124.075478 33.594002 130.065048 3.834 131.060654 2.759 131.072861 8.031 132.044098 3.88 132.080704 13.18 133.063828 2.706 134.059967 2.297 134.096268 12.152 135.055008 3.002 135.067413 4.408 136.075745 6.535 137.070908 4.199 140.071106 2.303 142.064957 4.281 143.073013 2.808 144.05574 2.111 144.080811 4.651 145.050903 3.919 146.059708 7.038 146.071365 3.207 146.096497 4.596 148.075653 49.004002 152.040222 6.15 153.045929 3.722 156.080811 9.199 157.088669 7.093 159.054794 4.788 159.066849 8.58 160.074539 4.712 162.0914 5.596 167.063782 5.769 168.071426 22.136 168.993591 8.599 169.075043 15.698 170.002029 2.581 171.009094 2.723 171.066818 3.208 173.517654 2.531 173.521088 3.118 175.075882 2.199 179.06076 2.671 180.008972 2.926 181.076538 4.319 184.075882 8.931 187.061905 15.193 188.069626 57.352001 192.102036 4.852 193.110153 4.665 195.093292 2.196 196.087204 2.298 201.051941 47.056 201.077332 11.184 202.05452 31.173 205.076767 2.673 206.07225 4.245 207.079773 14.818 208.087662 8.323 210.078415 2.987 217.073151 2.792 220.088257 2.251 221.084061 4.495 222.091064 7.237 223.088394 9.253 233.080261 2.77 238.1091 3.432 247.08725 5.642 248.093903 35.658001 249.101898 13.625 250.107193 16.098 266.103729 3.064 274.110596 6.807 276.090057 3.194 291.113647 2.292 END IONS BEGIN IONS TITLE=CCMSLIB00010142949 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142949 SCANS=13225 69.033623 7.131 71.049294 15.635 79.054298 1.029 85.028427 1.26 93.057571 2.754 94.065346 4.388 105.057701 1.557 106.065407 5.557 107.073204 13.102 108.080994 2.719 110.060204 2.788 120.081108 2.402 121.076172 1.226 121.088875 2.276 122.052422 1.416 122.060349 97.851997 123.068184 15.818 124.075981 14.852 131.073364 1.071 132.081177 6.793 134.096832 6.633 135.068161 1.449 136.076218 3.026 137.071396 1.272 140.070602 1.43 144.081451 1.494 146.096756 2.304 148.076065 14.562 150.091858 2.316 157.088959 1.861 159.055466 1.115 162.066864 1.813 162.091888 2.996 163.075714 1.276 163.099808 2.857 164.082245 3.429 164.107574 1.111 167.064316 3.868 168.068649 1.749 173.08313 1.365 173.5215 1.267 174.067062 0.97 174.092209 1.947 175.075775 2.631 176.108002 1.124 178.061905 1.725 180.102646 1.556 184.076447 3.041 187.061996 4.419 188.069855 29.003 189.078217 1.428 190.086258 1.052 192.1026 12.453 193.110367 100.0 194.118271 2.401 201.052139 39.946999 201.077072 5.009 202.054733 26.09 202.087601 1.024 205.073502 1.232 217.072861 3.667 217.098618 1.518 223.087967 2.236 228.100983 1.236 228.998032 1.972 233.072998 1.313 238.110153 1.199 248.093872 10.171 249.10173 8.562 250.10289 12.051 251.109299 0.963 252.088638 1.36 258.112152 1.944 264.125366 6.018 265.108917 3.412 266.100769 1.425 267.112549 3.329 268.120209 12.455 274.110229 6.676 275.093506 1.785 277.097137 2.03 280.120728 1.648 283.120422 1.549 286.019073 4.395 292.120453 27.952999 295.143982 2.273 310.131104 10.09 312.146942 2.941 338.159912 1.716 380.172516 4.175 END IONS BEGIN IONS TITLE=CCMSLIB00010142950 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142950 SCANS=13226 69.033524 1.152 71.049255 5.409 94.065506 1.018 106.065536 1.134 107.073097 1.817 107.085228 0.641 108.08107 0.839 109.100952 0.715 122.060211 27.283001 123.068161 2.485 124.075912 4.7 125.095657 0.695 132.080963 1.505 134.096985 1.075 135.080154 0.563 136.07579 1.006 148.075897 3.191 150.091507 0.831 155.106705 1.085 162.06665 1.274 163.0755 1.627 163.09996 1.376 164.082108 2.371 172.133926 0.718 173.117371 1.005 173.519272 0.949 173.523849 0.92 174.092087 0.658 175.075943 0.94 176.107712 0.833 177.07782 0.674 178.061676 0.829 180.102554 0.615 187.061722 1.45 188.069687 8.693 192.102264 5.192 193.110184 100.0 194.118057 2.191 201.051926 23.375 201.076233 1.407 202.05455 15.406 204.10231 0.88 217.072723 1.798 217.097855 0.964 219.113098 0.569 248.093384 2.57 249.101883 2.206 250.102554 3.566 257.10495 0.592 258.111755 1.806 264.125671 1.722 265.109344 1.089 267.112091 1.676 268.119934 8.947 274.109833 1.923 280.119568 1.155 283.119965 1.878 286.018982 4.409 292.120209 18.957001 294.135406 0.714 295.143738 1.886 309.120605 0.648 310.130737 15.089 312.146576 3.694 337.153198 0.589 338.160034 1.302 352.141205 0.684 362.163513 0.686 380.172607 13.779 408.178223 5.069 408.235077 1.468 END IONS BEGIN IONS TITLE=CCMSLIB00010142951 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142951 SCANS=13227 41.038383 7.146 43.017658 4.88 43.028839 3.319 43.053993 5.656 53.038319 2.415 55.01767 2.223 65.038269 6.0 66.046059 3.922 69.03315 43.623001 71.048767 27.542 77.038216 4.916 78.046059 24.334 79.053879 33.698002 80.048981 3.423 85.028038 3.229 91.053871 5.195 92.049141 7.184 93.056992 32.654999 94.064812 16.226 95.04879 13.369 96.043999 6.909 104.049141 24.018 105.044487 2.495 105.057037 47.832001 106.064842 67.556999 107.072701 77.397003 108.044128 8.259 108.080498 11.574 109.051384 2.666 110.05983 15.993 113.016571 11.389 117.057007 3.156 118.052498 2.78 118.064995 5.086 119.060333 4.564 119.072647 4.681 120.044281 4.713 120.080544 19.402 121.075729 4.28 121.088295 10.753 122.059853 100.0 123.067642 80.720001 124.075485 33.594002 130.065048 3.834 131.060654 2.759 131.072861 8.031 132.044098 3.88 132.080704 13.18 133.063828 2.706 134.059967 2.297 134.096268 12.152 135.055008 3.002 135.067413 4.408 136.075745 6.535 137.070908 4.199 140.071106 2.303 142.064957 4.281 143.073013 2.808 144.05574 2.111 144.080811 4.651 145.050903 3.919 146.059708 7.038 146.071365 3.207 146.096497 4.596 148.075668 49.004002 152.040222 6.15 153.045929 3.722 156.080811 9.199 157.088669 7.093 159.054794 4.788 159.066849 8.58 160.074539 4.712 162.0914 5.596 167.063782 5.769 168.071442 22.136 168.993591 8.599 169.075012 15.698 170.002029 2.581 171.009094 2.723 171.066818 3.208 173.521088 3.118 175.075882 2.199 179.06076 2.671 180.008972 2.926 181.076538 4.319 184.075882 8.931 187.061905 15.193 188.069626 57.352001 192.102036 4.852 193.110153 4.665 195.093292 2.196 196.087204 2.298 201.052002 47.056 201.077332 11.184 202.054504 31.173 205.076767 2.673 206.07225 4.245 207.079773 14.818 208.087662 8.323 210.078415 2.987 217.073151 2.792 220.088257 2.251 221.084061 4.495 222.091064 7.237 223.088394 9.253 233.080261 2.77 238.1091 3.432 247.08725 5.642 248.093887 35.658001 249.101898 13.625 250.107193 16.098 266.103729 3.064 274.110596 6.807 276.090057 3.194 291.113647 2.292 END IONS BEGIN IONS TITLE=CCMSLIB00010142952 PEPMASS=408.178 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=MCE-DRUG NAME=ciforadenant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1 INCHIAUX=KURQKNMKCGYWRJ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142952 SCANS=13228 69.033524 1.152 71.049255 5.409 94.065506 1.018 106.065536 1.134 107.073097 1.817 108.08107 0.839 122.060242 27.283001 123.068161 2.485 124.075912 4.7 132.080963 1.505 134.096985 1.075 136.07579 1.006 148.075897 3.191 150.091507 0.831 162.06665 1.274 163.0755 1.627 163.09996 1.376 164.082108 2.371 173.523849 0.92 174.092087 0.658 175.075943 0.94 176.107712 0.833 177.07782 0.674 178.061676 0.829 180.102554 0.615 187.061722 1.45 188.069687 8.693 192.102234 5.192 193.110199 100.0 194.118057 2.191 201.051971 23.375 201.076233 1.407 202.054565 15.406 204.10231 0.88 217.072723 1.798 217.097855 0.964 219.113098 0.569 248.093384 2.57 249.101883 2.206 250.102554 3.566 257.10495 0.592 258.111755 1.806 264.125671 1.722 265.109344 1.089 267.112091 1.676 268.119934 8.947 274.109833 1.923 280.119568 1.155 283.119965 1.878 286.018982 4.409 292.120209 18.957001 294.135406 0.714 295.143738 1.886 309.120605 0.648 310.130707 15.089 312.146576 3.694 337.153198 0.589 338.160034 1.302 352.141205 0.684 362.163513 0.686 380.172607 13.779 408.178223 5.069 408.235077 1.468 END IONS BEGIN IONS TITLE=CCMSLIB00010142953 PEPMASS=367.063 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=MCE-DRUG NAME=Pomaglumetad methionil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1 INCHIAUX=VOYCNOJFAJAILW-CAMHOICYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142953 SCANS=13229 42.033901 0.283 43.041737 0.204 44.049473 0.56 44.979393 1.522 45.987255 13.487 53.013504 0.129 53.038631 0.207 56.046021 0.3 56.049446 56.737999 56.051613 0.223 56.054325 1.177 61.007767 0.162 61.010624 100.0 61.013748 1.242 61.016148 0.978 65.038559 0.512 67.041603 0.167 73.039627 0.257 74.059929 4.486 79.054253 0.15 80.049423 1.938 81.033478 0.28 81.057281 1.085 82.065117 0.479 84.044289 0.701 91.05423 0.955 92.049454 0.243 92.062103 0.125 93.057312 1.232 101.070946 0.127 102.054932 0.369 104.052773 95.902 104.059898 1.738 104.065483 1.032 104.069046 0.921 104.073776 0.284 108.044403 0.271 118.052528 0.714 118.065155 0.347 119.060326 0.162 119.072945 0.479 146.027039 0.128 149.704117 0.187 149.711716 0.285 149.715363 0.753 149.718292 0.3 149.726593 0.185 151.032486 3.331 163.123184 0.548 173.521667 0.368 173.526154 0.323 177.048325 0.304 189.13887 1.631 190.017105 1.606 205.043716 0.621 273.055084 0.454 284.022034 0.262 302.034271 0.772 319.060638 1.887 350.037201 0.527 367.064728 1.29 END IONS BEGIN IONS TITLE=CCMSLIB00010142954 PEPMASS=367.063 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=MCE-DRUG NAME=Pomaglumetad methionil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1 INCHIAUX=VOYCNOJFAJAILW-CAMHOICYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142954 SCANS=13230 44.049442 0.584 44.979271 0.369 45.987133 0.42 56.046021 0.313 56.049377 59.161999 56.054325 1.227 61.010536 53.210999 61.014027 1.295 61.016148 1.02 73.039627 0.268 74.059898 4.677 80.049309 0.482 84.044189 0.731 102.054916 0.385 104.052765 100.0 104.059898 1.812 104.065483 1.077 104.069046 0.96 104.073776 0.296 151.032654 0.93 163.123184 0.572 173.520889 0.384 173.526138 0.337 177.048325 0.317 189.139267 0.62 190.017288 0.999 205.043716 0.648 273.055084 0.474 284.021576 0.273 302.034271 0.805 319.060944 1.968 350.037201 0.55 367.064728 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010142955 PEPMASS=367.063 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=MCE-DRUG NAME=Pomaglumetad methionil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1 INCHIAUX=VOYCNOJFAJAILW-CAMHOICYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142955 SCANS=13231 44.049438 0.987 44.979271 0.623 45.987133 0.709 56.045994 0.444 56.049366 100.0 56.052578 1.93 56.054325 2.074 56.05587 1.023 61.010529 89.940002 61.014027 2.189 61.016148 1.724 61.01775 0.808 73.039627 0.453 74.059875 4.118 80.049309 0.815 84.044228 1.236 102.054916 0.651 104.05275 9.729 151.032532 1.106 177.048325 0.535 189.13942 0.549 190.017288 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010142956 PEPMASS=367.063 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=MCE-DRUG NAME=Pomaglumetad methionil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1 INCHIAUX=VOYCNOJFAJAILW-CAMHOICYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142956 SCANS=13232 44.049454 0.409 56.04604 0.472 56.049377 75.146004 56.05278 1.076 56.054317 1.431 56.055801 0.841 61.010559 15.908 74.059891 7.06 84.044144 0.789 104.05275 100.0 104.059868 1.587 104.065407 0.914 104.069077 0.988 151.032761 1.241 163.122986 0.559 173.526138 0.508 189.139191 0.936 190.017303 1.508 205.043854 0.919 273.054718 0.715 284.021576 0.412 302.034058 1.215 319.060638 1.045 END IONS BEGIN IONS TITLE=CCMSLIB00010142957 PEPMASS=367.063 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=MCE-DRUG NAME=Pomaglumetad methionil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1 INCHIAUX=VOYCNOJFAJAILW-CAMHOICYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142957 SCANS=13233 56.049397 30.212 56.052788 0.477 56.054348 0.585 61.010605 4.225 74.059937 2.402 104.05278 100.0 104.059921 1.812 104.065521 1.077 104.069023 0.96 104.073776 0.296 151.032654 0.93 163.123322 0.572 173.520889 0.384 190.017258 0.555 205.043594 0.648 273.055481 0.431 302.034546 0.653 319.061035 1.968 350.037201 0.55 367.064728 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010142958 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142958 SCANS=13234 41.026096 0.101 41.038628 2.267 42.033855 8.772 42.035999 0.16 43.017811 1.712 43.041759 0.061 43.983788 0.069 44.049496 3.961 44.051674 0.093 44.979294 0.852 45.98711 0.199 46.994942 0.984 53.038536 0.454 54.033848 0.291 54.046463 0.044 55.017685 0.178 55.041672 0.117 55.054169 2.073 56.04948 27.556999 56.052231 0.107 57.057274 42.866001 57.060345 0.585 57.063732 0.215 57.06987 0.089 57.934734 2.899 58.028606 1.208 58.065029 0.335 60.986465 0.288 61.010525 0.83 62.01833 0.368 62.989758 0.455 63.006451 0.08 63.997597 0.612 65.03849 0.54 67.041512 0.809 67.054153 6.956 67.058136 0.15 68.049438 11.081 68.051598 0.13 69.069801 4.229 70.065041 1.849 75.945312 0.045 77.038551 0.064 78.996925 0.339 79.021027 0.722 79.054085 1.35 80.02449 0.143 80.049416 1.654 81.01693 0.116 81.057251 2.064 81.069702 1.575 82.06498 14.864 82.070381 0.283 82.073608 0.21 82.076187 0.136 83.048973 0.622 83.072868 3.365 83.075111 0.04 83.085388 0.081 86.003357 0.144 87.999977 0.107 91.054062 0.089 94.065071 0.092 95.049049 0.101 96.080719 5.688 96.083481 0.076 97.007469 0.558 98.060173 0.105 98.084106 0.041 98.088295 0.135 98.091553 0.11 98.096344 50.449001 98.099464 0.647 98.102951 0.586 98.107788 0.598 98.111053 0.393 98.115639 0.171 98.961334 0.45 109.064751 0.337 116.971855 2.964 118.496773 0.137 122.096565 0.154 126.967392 0.075 132.498535 0.489 139.988205 0.135 140.106949 100.0 140.116898 1.364 140.126877 0.668 140.132629 0.705 140.140015 0.351 142.975388 0.591 143.982941 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010142959 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142959 SCANS=13235 41.038536 1.037 42.033775 6.002 42.035999 0.16 43.017799 1.712 44.049427 3.21 44.051674 0.093 44.979294 0.852 45.98711 0.199 46.994942 0.984 53.038479 0.454 55.017685 0.178 55.054123 2.073 56.049355 4.692 56.052628 0.096 57.057186 21.183001 57.0606 0.585 57.063732 0.215 57.934677 2.899 58.028606 1.208 58.065002 0.335 61.010525 0.83 62.01833 0.368 62.989758 0.455 63.006451 0.08 63.997597 0.612 65.038422 0.54 67.041466 0.809 67.05407 5.589 67.058136 0.15 68.049316 2.039 69.069695 2.296 70.064957 1.703 78.996765 0.162 79.021027 0.722 79.054047 1.35 80.02449 0.143 80.049362 0.2 81.01693 0.116 81.057373 0.085 81.069687 1.575 82.064957 14.864 82.070381 0.283 82.073608 0.21 82.076187 0.136 83.048973 0.622 83.072777 2.534 83.085388 0.081 86.003357 0.144 87.999977 0.107 91.054062 0.089 95.048981 0.101 96.08062 0.995 97.007401 0.558 98.088295 0.135 98.096275 47.497002 98.102882 0.586 98.107788 0.598 98.111053 0.393 98.115639 0.171 98.961433 0.143 109.064842 0.234 116.971855 2.964 118.496773 0.137 122.096565 0.154 132.498535 0.489 139.988205 0.135 140.106949 100.0 140.116898 1.364 140.126877 0.668 140.132629 0.705 140.140015 0.351 142.975388 0.591 143.982941 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010142960 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142960 SCANS=13236 41.038525 4.095 42.033772 23.711 42.035942 0.631 43.017792 6.764 44.049427 12.68 44.051674 0.369 44.97929 3.366 45.987095 0.785 46.994942 3.889 53.038467 1.793 55.017685 0.705 55.054127 8.191 56.049351 18.538 56.052628 0.379 57.057178 83.686996 57.060642 2.311 57.063732 0.85 57.934666 11.452 58.028603 4.774 58.064995 1.324 61.010509 2.247 62.018303 0.951 62.989769 1.312 63.997581 1.103 65.038406 2.134 67.041451 3.197 67.054062 22.08 67.058136 0.591 68.049309 8.053 69.069695 9.072 70.064949 6.728 78.996765 0.64 79.021072 0.479 79.054047 5.333 80.049286 0.789 81.057373 0.334 81.069687 5.483 82.064941 34.380001 82.070419 0.735 82.073395 0.457 83.048981 1.972 83.072762 10.009 91.054062 0.353 95.048981 0.4 96.08062 3.93 97.007408 2.205 98.096268 100.0 98.102936 1.36 98.10775 1.162 98.111069 0.855 98.115631 0.448 116.971687 0.53 140.106995 12.047 142.975342 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010142961 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142961 SCANS=13237 43.017826 0.208 57.057495 0.088 57.934719 0.449 61.010521 0.331 62.98975 0.087 63.997627 0.343 67.054184 0.154 79.021027 0.722 80.02449 0.143 81.01693 0.116 81.069679 0.132 82.064964 6.999 82.070312 0.125 83.049065 0.139 83.073158 0.1 98.096275 11.571 98.10289 0.156 98.111 0.095 98.96151 0.131 109.064857 0.166 116.971863 2.964 118.496773 0.137 122.096893 0.102 132.498535 0.489 139.988205 0.135 140.106934 100.0 140.116898 1.364 140.126892 0.668 140.132614 0.705 140.140015 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010142962 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142962 SCANS=13238 41.038574 0.645 42.033779 6.812 42.036095 0.194 43.017799 3.525 44.049431 3.051 44.979301 0.893 45.987137 0.26 46.994942 1.296 53.038528 0.246 55.054119 2.901 56.049362 2.53 57.057201 13.57 57.060421 0.301 57.934685 5.347 58.028614 1.934 58.065014 0.674 61.010532 1.747 62.018349 0.776 62.989746 0.958 63.006451 0.168 63.997581 1.288 65.038452 0.366 67.041512 0.628 67.05407 8.205 68.049339 1.236 69.069702 3.302 70.064957 1.68 79.021011 0.575 79.054047 1.562 80.049469 0.319 81.069687 3.316 82.064964 31.295 82.070381 0.597 82.073723 0.441 82.076187 0.287 83.04895 1.31 83.072784 3.209 83.085388 0.17 86.003357 0.303 87.999977 0.225 96.080627 1.611 97.007393 0.599 98.088295 0.283 98.096275 100.0 98.102852 1.234 98.107811 1.258 98.111069 0.828 98.115646 0.361 98.961357 0.3 109.064827 0.493 116.971855 1.034 122.096344 0.323 140.10701 43.133999 140.116974 0.564 140.126846 0.326 140.13269 0.27 142.975418 1.243 143.982941 0.224 END IONS BEGIN IONS TITLE=CCMSLIB00010142963 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142963 SCANS=13239 41.038528 3.868 42.033779 26.247 43.017811 6.046 44.049435 12.84 44.979317 3.086 45.987152 1.092 46.994946 3.829 53.038509 1.612 55.054146 9.442 56.049362 18.554001 57.057201 86.401001 57.062042 1.259 57.934731 1.999 58.028625 4.929 58.064964 1.481 61.010502 2.223 62.018379 1.294 62.989788 1.591 63.997559 1.071 65.038353 1.69 67.041443 3.026 67.054085 22.742001 68.049324 7.603 69.069679 8.96 70.064987 6.537 79.054039 5.238 81.06974 5.593 82.064972 35.563999 83.049065 1.588 83.072777 9.526 96.080559 4.217 97.007507 1.575 98.096291 100.0 98.102905 1.272 140.107025 11.59 142.975235 1.783 END IONS BEGIN IONS TITLE=CCMSLIB00010142964 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142964 SCANS=13240 61.010414 0.264 79.02092 0.655 82.064873 6.509 98.096169 12.255 116.971542 0.286 132.498413 0.679 140.106796 100.0 140.116867 1.154 140.132263 0.752 140.139221 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010142965 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=MCE-DRUG NAME=Tropinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCC1CC(=O)C2 INCHI=InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 INCHIAUX=QQXLDOJGLXJCSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142965 SCANS=13241 41.038605 0.537 42.03376 6.559 43.01778 3.08 44.049423 3.043 44.97921 0.762 46.994911 1.096 55.054104 2.985 56.049339 2.576 57.057182 12.491 57.934601 0.61 58.028599 2.064 58.065002 0.742 61.010513 1.423 62.018299 0.569 62.989708 0.627 63.997562 1.117 67.041466 0.528 67.054062 7.444 68.049385 1.052 69.069687 3.446 70.064949 1.733 79.021027 0.545 79.053993 1.552 81.069649 3.139 82.064926 26.792 83.048866 1.146 83.072769 2.621 96.080536 1.693 98.096245 100.0 98.102768 1.063 98.107803 1.151 98.111115 0.916 140.106964 37.792 142.975204 1.182 END IONS BEGIN IONS TITLE=CCMSLIB00010142966 PEPMASS=390.101 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=MCE-DRUG NAME=Indeglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142966 SCANS=13242 51.022987 6.324 53.038456 3.255 54.046459 1.731 55.017822 11.27 63.022953 6.511 64.030785 5.668 77.038551 15.133 79.054062 7.523 89.038582 5.03 90.046417 10.557 92.025597 19.642 95.049011 47.582001 103.054222 3.499 105.044685 7.178 107.049118 3.868 115.054283 1.019 116.049492 4.589 117.05732 58.812 123.043961 28.777 125.059631 40.925999 129.057251 1.991 130.065155 24.362 131.072968 5.54 134.060135 2.113 135.043564 1.445 135.055252 28.861 143.072968 3.676 144.080704 0.985 145.052246 36.094002 148.075653 2.507 149.711899 3.001 149.715164 4.494 149.717224 3.559 158.06012 15.976 159.067978 11.74 160.061981 1.674 160.075775 100.0 171.011261 46.921001 172.075714 1.245 173.083786 7.249 173.518341 2.531 173.521744 3.279 173.524582 3.409 173.526443 1.839 174.091537 39.124001 176.070801 2.831 186.055176 12.98 200.070724 1.088 201.078552 15.658 202.086517 12.375 204.065781 2.22 218.081268 4.129 219.089279 82.497002 330.079529 38.214001 390.099854 2.752 END IONS BEGIN IONS TITLE=CCMSLIB00010142967 PEPMASS=390.101 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=MCE-DRUG NAME=Indeglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142967 SCANS=13243 53.038456 5.444 55.017708 12.79 77.038475 10.595 79.054008 12.581 92.025452 24.371 95.048943 79.577003 105.044678 12.005 107.049065 6.377 123.04393 48.127998 125.059608 68.445 135.043564 2.417 135.055222 48.268002 145.050842 2.751 148.075592 3.135 149.711899 5.019 158.060287 3.523 159.0681 8.902 160.061981 2.799 160.075836 40.07 171.011292 78.471001 173.084061 7.274 173.518341 4.233 173.521729 5.484 174.091629 20.452999 186.055298 6.545 201.078369 2.554 202.086594 12.3 218.081055 6.266 219.089264 100.0 330.079529 63.909 390.099854 4.602 END IONS BEGIN IONS TITLE=CCMSLIB00010142968 PEPMASS=390.101 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=MCE-DRUG NAME=Indeglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142968 SCANS=13244 53.038456 6.841 55.017708 16.073 77.038475 13.314 79.054008 15.81 92.025452 30.625999 95.048943 100.0 105.044678 15.086 107.049065 8.013 123.04393 60.479 125.059608 86.011002 135.043564 3.037 135.055222 60.655998 145.050842 3.457 148.075592 3.94 158.060287 4.427 159.0681 11.187 160.061981 3.517 160.07579 50.354 171.011215 22.041 173.084061 9.141 173.518341 5.319 174.091629 25.702 186.055298 8.224 201.078369 3.21 END IONS BEGIN IONS TITLE=CCMSLIB00010142969 PEPMASS=390.101 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=MCE-DRUG NAME=Indeglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142969 SCANS=13245 160.075928 11.308 171.011429 42.002998 202.086594 13.392 218.080719 5.972 219.089279 100.0 330.079529 69.790001 390.099854 5.026 END IONS BEGIN IONS TITLE=CCMSLIB00010142970 PEPMASS=390.101 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=MCE-DRUG NAME=Indeglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142970 SCANS=13246 149.711899 5.019 160.075867 13.109 171.011246 78.471001 173.521729 5.484 202.086594 12.3 218.08136 6.266 219.089249 100.0 330.079498 54.551998 END IONS BEGIN IONS TITLE=CCMSLIB00010142976 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142976 SCANS=13252 41.026077 0.244 41.038658 2.003 42.033913 4.376 42.04649 0.8 43.017941 0.245 43.029156 1.608 43.041767 0.15 44.013172 0.158 44.03701 0.096 44.049545 0.686 45.033588 0.306 50.015194 0.46 51.023006 7.864 52.030846 0.163 53.038639 0.531 54.033882 0.658 55.017902 0.108 55.029118 0.403 55.04171 0.192 55.054314 0.146 56.049515 15.225 59.024033 0.161 61.531128 0.102 62.015137 0.516 63.022968 2.574 64.030807 0.169 65.038605 19.533001 65.040649 0.153 67.029083 0.364 67.041672 0.184 67.054253 0.183 68.013077 0.268 68.036949 0.22 68.049454 0.177 68.538017 0.102 69.008324 17.153 69.010567 0.098 69.033554 0.193 69.044716 4.898 69.057312 0.213 70.028748 1.522 71.023972 0.145 71.060364 2.183 75.022995 0.14 77.038605 5.149 78.033829 0.25 78.04644 0.624 79.054253 3.371 80.049538 0.347 81.044716 0.245 82.028763 0.324 82.052582 1.678 82.065086 0.166 83.060364 24.702 83.062675 0.35 84.04438 0.107 84.080788 0.146 85.03965 0.161 86.034866 1.679 89.03862 1.43 90.033905 0.106 90.04644 0.68 91.054253 39.553001 91.056854 0.445 92.049507 0.281 92.062126 0.119 93.057365 0.316 93.069893 1.762 94.065201 0.439 95.02401 0.775 95.049187 5.852 96.044403 0.599 96.055656 0.108 96.080772 0.508 97.035919 0.18 97.03965 44.23 97.042435 0.555 97.063461 0.258 97.076057 0.152 98.034889 1.259 98.047508 0.224 98.071281 0.147 98.083878 0.16 99.042732 1.356 100.050621 0.094 102.046448 0.195 103.054268 1.043 104.049515 2.849 105.033546 1.091 105.044754 0.977 105.057365 0.725 105.069908 5.918 105.072136 0.104 106.06517 12.024 107.049156 0.963 107.085579 0.53 109.064873 0.218 111.091705 0.313 112.050545 1.6 112.08696 0.655 114.0662 8.836 114.068283 0.181 115.054291 2.146 116.045486 0.195 116.049614 0.151 117.05735 3.264 117.069901 0.638 118.041382 0.375 118.065178 3.618 119.049248 0.169 119.060463 0.099 119.073044 1.347 120.080856 0.289 121.064819 2.194 124.050591 0.304 125.058411 1.135 125.070984 0.18 126.066238 9.647 126.079018 0.089 130.065216 0.359 131.049225 0.13 131.060455 0.475 131.073105 0.248 132.04451 0.225 132.068268 0.51 132.080872 2.044 133.064835 0.942 133.08873 0.323 134.06012 0.164 134.096512 1.002 135.080475 3.289 138.066254 0.879 138.102631 0.966 140.049789 0.134 140.075455 0.548 140.081909 100.0 140.08461 0.429 140.088257 0.832 140.09201 0.173 142.065262 0.126 143.072891 0.121 144.068283 0.099 144.080902 0.279 146.06015 0.263 146.072632 0.143 147.055481 0.104 147.067856 0.105 149.713303 0.232 149.715729 0.562 149.718399 0.29 152.081955 2.876 153.089737 2.969 154.042007 0.516 154.091003 0.225 154.097565 32.438999 160.075821 0.291 161.096161 0.113 162.091537 1.733 173.516586 0.268 173.521317 0.349 173.524277 0.418 173.526764 0.142 173.530136 0.318 174.066376 0.102 175.086838 0.099 180.103912 0.185 180.113358 27.149 180.122528 0.153 181.121246 1.817 188.082016 0.227 190.076309 0.281 190.086441 45.202 190.096939 0.362 200.082092 0.174 202.097778 0.111 203.069229 0.109 216.07692 0.261 216.11351 0.126 218.092697 1.71 218.129074 0.131 231.100632 0.281 237.114624 0.215 246.108856 0.188 246.124023 34.825001 246.131638 0.11 274.13324 0.104 274.137848 0.275 274.141449 0.211 274.155548 44.848 274.169495 0.209 274.173065 0.283 470.231842 4.678 END IONS BEGIN IONS TITLE=CCMSLIB00010142977 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142977 SCANS=13253 56.049408 24.200001 83.060226 63.014999 91.053787 2.035 93.069664 3.362 121.064682 4.896 126.066124 6.932 138.10257 2.193 140.081909 18.504999 152.08226 2.381 153.089676 7.653 154.097565 18.41 173.516586 2.11 173.52037 2.743 173.523697 3.067 173.530136 2.496 180.113449 20.077999 181.121307 5.307 190.086548 44.198002 237.114624 1.688 246.12442 46.651001 274.155975 100.0 470.231842 36.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010142978 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142978 SCANS=13254 56.0494 38.403 83.060204 100.0 91.053787 3.229 93.069664 5.335 121.06469 7.769 126.066093 11.001 138.10257 3.48 140.081879 29.365999 152.08226 3.778 153.089676 12.145 154.097519 29.215 173.515518 2.751 173.519623 3.817 180.113388 31.863001 181.121216 8.422 190.086517 66.691002 246.124451 40.817001 274.156067 25.892 END IONS BEGIN IONS TITLE=CCMSLIB00010142979 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142979 SCANS=13255 173.521011 7.463 173.530136 6.79 190.086517 93.939003 274.155701 44.560001 470.231842 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142980 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142980 SCANS=13256 56.049446 4.874 83.060287 19.886999 121.064667 3.018 126.066246 1.76 140.08194 13.709 154.097641 10.862 173.517471 2.11 173.523697 3.067 180.113525 13.852 181.121384 5.272 190.086609 44.198002 237.114624 1.688 246.124405 46.651001 274.156006 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142981 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142981 SCANS=13257 56.049484 38.403 83.060303 100.0 93.069771 5.335 121.064804 7.769 126.066238 10.439 138.102524 3.48 140.08197 29.365999 152.08226 3.778 153.089874 12.145 154.097641 29.215 173.519623 3.817 180.113541 31.863001 181.121399 8.422 190.08667 46.013 246.124496 40.817001 274.156006 25.892 END IONS BEGIN IONS TITLE=CCMSLIB00010142982 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142982 SCANS=13258 173.530136 6.79 190.086533 93.939003 274.155701 44.560001 470.231384 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142983 PEPMASS=470.232 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=MCE-DRUG NAME=nefazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142983 SCANS=13259 56.049385 4.874 83.060234 19.886999 121.064713 3.018 126.066132 1.571 140.08194 13.709 154.09758 10.862 173.523697 3.067 180.113525 13.852 181.12146 5.272 190.086639 33.561001 237.114624 1.688 246.124496 46.651001 274.156128 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010142984 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142984 SCANS=13260 41.038509 6.294 41.041584 0.16 42.010021 0.074 42.033829 0.403 43.017826 0.536 43.054127 5.814 43.056293 0.195 44.013058 1.339 44.049435 0.357 45.03344 0.395 51.022896 0.088 53.01339 0.137 53.038471 1.813 54.03373 0.653 55.015579 0.081 55.017754 40.091 55.02055 0.671 55.023903 0.247 55.04158 0.147 56.049393 1.392 57.033401 0.199 57.057255 0.185 57.06966 2.011 58.028694 0.163 58.065006 0.376 59.036503 0.054 59.049095 0.081 60.044266 2.084 67.041626 0.05 68.049278 13.227 68.051476 0.073 68.052902 0.315 68.055679 0.226 68.057739 0.159 69.033302 2.14 70.06501 0.066 71.049004 0.048 72.044189 2.284 73.028191 0.749 78.033585 0.147 84.044205 0.537 85.052071 0.35 85.100845 1.286 86.052757 0.126 86.055473 0.063 86.059837 48.474998 86.062309 0.798 86.065521 0.816 86.069038 0.566 86.071838 0.344 86.075447 0.157 87.043983 0.098 96.04425 3.596 97.028267 0.883 114.052338 0.073 114.054703 100.0 114.058632 0.273 114.060974 0.084 114.063042 1.642 114.069145 1.552 114.073112 0.952 114.078888 0.407 114.084061 0.174 114.089088 0.116 115.038727 2.869 132.065262 9.231 132.075241 0.144 144.061661 0.102 144.565659 0.279 149.708588 0.094 149.715424 0.155 149.722763 0.097 158.581131 0.419 159.082932 0.079 166.064896 0.06 167.072708 0.072 172.596924 0.643 173.098846 0.151 173.522797 0.07 173.527161 0.135 198.149124 0.101 199.132736 0.093 201.611465 0.091 216.131607 0.116 216.159607 15.246 END IONS BEGIN IONS TITLE=CCMSLIB00010142985 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142985 SCANS=13261 41.03849 6.294 41.041584 0.16 42.033749 0.143 43.017754 0.481 43.054119 5.814 43.056293 0.195 44.012997 1.339 44.049358 0.357 45.033367 0.395 53.038399 1.813 54.033653 0.653 55.017647 22.485001 55.020805 0.671 55.023903 0.247 56.049301 1.09 57.033348 0.199 57.06966 2.011 58.064941 0.376 60.044167 2.084 68.049179 13.227 68.053482 0.315 68.055679 0.226 68.057739 0.159 69.033218 2.14 72.04409 2.284 73.028137 0.749 78.033417 0.147 84.04409 0.537 85.051971 0.134 85.100845 1.286 86.052757 0.126 86.059685 37.744999 86.065605 0.816 86.069038 0.566 86.071838 0.344 86.075447 0.157 96.044113 2.277 97.02813 0.719 114.054619 100.0 114.063042 1.642 114.069145 1.552 114.073112 0.952 114.078888 0.407 114.084061 0.174 114.089088 0.116 115.038689 2.869 132.065262 9.231 132.075241 0.144 158.581009 0.402 172.596802 0.407 173.527161 0.135 198.149124 0.101 199.132736 0.093 201.611465 0.091 216.131607 0.116 216.159607 15.246 END IONS BEGIN IONS TITLE=CCMSLIB00010142986 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142986 SCANS=13262 41.03849 27.778 41.041584 0.704 42.033749 0.63 43.017754 2.122 43.054127 25.657 43.056293 0.86 44.012997 5.911 44.049358 1.574 45.033367 1.744 53.038406 8.0 54.033653 2.884 55.017639 99.226997 55.020805 2.96 55.023903 1.089 56.049301 4.808 57.033348 0.879 57.069691 8.872 58.064941 1.659 60.044167 9.198 68.049179 58.369999 68.053482 1.391 68.055679 0.999 68.057739 0.703 69.033218 9.444 72.044113 10.079 73.028137 3.304 78.033417 0.647 84.04409 2.37 85.051971 0.59 86.059738 100.0 86.065567 2.086 86.069145 1.237 86.071953 1.039 96.044128 10.049 97.028198 3.171 114.054741 10.726 115.038895 0.768 173.527161 0.598 END IONS BEGIN IONS TITLE=CCMSLIB00010142987 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142987 SCANS=13263 41.038437 0.372 43.054081 0.596 53.038162 0.094 55.017738 0.504 57.069584 0.639 68.049118 0.42 72.044044 0.43 85.100822 1.098 86.052773 0.105 86.059624 22.349001 86.065666 0.515 86.068886 0.425 86.071777 0.206 96.044029 0.556 97.028008 0.148 114.054588 100.0 114.063087 1.642 114.069084 1.552 114.073105 0.952 114.078705 0.407 114.089088 0.116 115.038635 2.414 132.065231 9.231 132.075287 0.144 158.580933 0.189 172.596832 0.407 198.149124 0.101 199.132736 0.093 201.611465 0.091 216.131607 0.116 216.159607 15.246 END IONS BEGIN IONS TITLE=CCMSLIB00010142988 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142988 SCANS=13264 41.038509 0.776 43.054115 0.794 53.038425 0.18 55.017715 1.321 57.069653 1.267 60.044182 0.14 68.049187 0.952 69.033272 0.179 72.04406 0.901 84.044083 0.131 85.100868 1.385 86.052742 0.136 86.0597 40.647999 86.065582 0.879 86.069099 0.609 86.071793 0.371 86.075447 0.169 96.044121 1.299 97.02803 0.292 114.054657 100.0 114.062996 1.563 114.069229 1.28 114.07312 0.908 114.079102 0.365 114.084061 0.188 115.038719 3.09 132.065308 7.467 132.075195 0.136 158.581055 0.433 172.596771 0.336 216.159622 4.296 END IONS BEGIN IONS TITLE=CCMSLIB00010142989 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142989 SCANS=13265 41.038494 27.778 41.040619 0.665 41.041584 0.704 42.033749 0.63 43.017754 2.122 43.054127 25.657 43.056293 0.86 43.057312 0.579 44.012997 5.911 44.049358 1.574 45.033367 1.744 53.038406 8.0 54.033653 2.884 55.017643 99.226997 55.020805 2.96 55.022369 2.02 55.023903 1.089 56.049301 4.808 57.033348 0.879 57.069691 8.872 58.064941 1.659 60.044167 9.198 68.049179 58.369999 68.053482 1.391 68.055679 0.999 68.057739 0.703 69.033218 9.444 72.044113 10.079 73.028137 3.304 78.033417 0.647 84.04409 2.37 85.051971 0.59 86.059746 100.0 86.065567 2.086 86.069145 1.237 86.071953 1.039 96.044128 10.049 97.028198 3.171 114.054741 10.726 115.038895 0.768 173.527161 0.598 END IONS BEGIN IONS TITLE=CCMSLIB00010142990 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142990 SCANS=13266 41.038437 0.372 43.054081 0.596 53.038162 0.094 55.017738 0.504 57.069584 0.639 68.049118 0.42 72.044044 0.43 85.100822 1.098 86.052773 0.105 86.059624 22.349001 86.065666 0.515 86.068886 0.425 86.071777 0.206 96.044029 0.556 97.028008 0.148 114.054588 100.0 114.063087 1.642 114.069084 1.552 114.073105 0.952 114.078705 0.407 114.089088 0.116 115.038635 2.414 132.065231 9.231 132.075287 0.144 198.149124 0.101 199.132736 0.093 216.159622 15.246 END IONS BEGIN IONS TITLE=CCMSLIB00010142991 PEPMASS=216.159 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=MCE-DRUG NAME=Hexaminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)CCC(=O)CN INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 INCHIAUX=RYQOILLJDKPETL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142991 SCANS=13267 41.038509 0.776 43.054115 0.794 53.038425 0.18 55.017715 1.321 57.069653 1.267 60.044182 0.14 68.049187 0.952 69.033272 0.179 72.04406 0.901 84.044083 0.131 85.100868 1.385 86.052742 0.136 86.0597 40.647999 86.065582 0.879 86.069099 0.609 86.071793 0.371 86.075447 0.169 96.044121 1.299 97.02803 0.292 114.054657 100.0 114.062996 1.563 114.069229 1.28 114.07312 0.908 114.079102 0.365 114.084061 0.188 115.038719 3.09 132.065308 7.467 132.075195 0.136 216.159622 4.296 END IONS BEGIN IONS TITLE=CCMSLIB00010142992 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142992 SCANS=13268 43.017868 0.413 43.768681 0.147 44.979347 13.369 53.038605 0.216 55.017784 0.771 65.038475 0.583 69.033356 0.405 74.776566 0.188 77.038536 0.253 78.046303 0.225 79.054085 12.352 79.056129 0.161 87.022766 0.147 89.038414 0.135 91.054085 17.530001 91.056694 0.271 93.069763 0.823 95.049026 1.098 95.085388 0.38 97.010536 0.679 102.046272 0.422 103.054092 1.403 104.06192 1.207 105.033401 0.213 105.04464 0.226 105.069771 1.146 107.049011 4.414 108.002701 0.514 108.056831 0.401 109.010597 0.369 115.054115 0.738 116.061882 0.46 117.069778 4.913 119.085396 15.737 119.087753 0.185 121.010506 0.326 121.064697 0.66 122.018417 0.156 122.072449 7.636 123.026146 7.239 123.080276 1.921 124.034058 0.185 128.061905 1.615 129.069717 3.033 131.049042 1.545 132.056839 13.161 132.059418 0.137 134.018341 0.814 135.080368 0.277 135.99762 0.601 137.041779 0.688 141.036758 5.651 144.056839 0.161 145.064651 1.294 146.072525 0.883 147.080276 29.375 147.083252 0.38 147.087112 0.201 149.041779 0.691 149.706909 0.285 149.709412 0.176 149.712646 0.415 149.715622 0.839 149.718933 0.677 149.722763 0.368 149.725769 0.154 149.728622 0.22 150.046265 0.195 151.013885 0.379 151.021057 72.181 151.023972 0.338 151.027313 0.566 151.03215 0.983 151.075134 1.116 152.061966 0.456 153.036804 0.27 155.060211 0.233 157.064682 0.557 160.051651 0.437 162.013275 1.737 163.054184 0.453 165.069778 0.209 166.077545 0.216 173.519272 0.408 173.523453 0.528 173.526245 0.434 173.528488 0.372 173.53299 0.261 174.067673 0.274 175.075333 58.138 175.084274 0.437 176.062103 0.346 177.036865 9.063 178.077789 0.426 179.085403 0.156 181.101074 0.214 190.077789 0.163 191.085495 1.041 194.072571 0.368 205.101028 0.275 206.108963 0.834 208.088028 0.349 209.0961 0.715 215.085876 0.151 218.072403 0.151 219.080292 0.472 223.111694 0.217 224.119614 0.312 233.096008 0.321 234.104019 1.083 237.091049 0.738 238.08107 0.145 251.106689 0.576 252.114426 3.174 253.104553 1.05 266.075897 0.354 281.09967 1.283 283.079376 0.36 284.08667 0.203 298.102264 2.757 299.029907 0.6 299.083984 0.272 299.089905 0.686 299.094269 0.594 299.109924 100.0 299.125916 0.42 299.130035 0.557 299.171692 0.423 299.19046 0.741 299.213379 0.313 385.146454 8.57 END IONS BEGIN IONS TITLE=CCMSLIB00010142993 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142993 SCANS=13269 44.979202 2.999 55.0177 0.415 79.053871 2.415 91.053856 4.016 105.069649 0.393 107.048805 1.262 115.054176 0.323 116.061646 0.358 117.069664 1.211 119.085236 7.695 122.072266 6.531 123.026016 4.002 123.080139 1.409 129.069595 2.001 131.048981 0.513 132.056686 3.531 137.041611 0.715 141.036621 2.339 145.064529 0.556 146.072525 0.918 147.080185 27.698 149.041611 0.684 151.02092 53.799999 151.032242 1.022 151.074875 0.692 157.064758 0.555 162.013031 0.504 173.519272 0.424 173.525986 0.451 173.528488 0.387 173.53299 0.271 175.075256 34.897999 177.036819 7.362 191.08548 0.325 206.108994 0.748 208.087692 0.362 209.0961 0.661 219.080017 0.491 234.104202 0.849 237.091034 0.767 251.106903 0.598 252.114365 1.386 253.104889 0.68 281.100098 0.882 283.07959 0.374 298.102386 2.865 299.029907 0.623 299.109924 100.0 299.171692 0.44 299.19046 0.77 299.213379 0.325 385.146454 8.905 END IONS BEGIN IONS TITLE=CCMSLIB00010142994 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142994 SCANS=13270 44.979202 5.575 55.0177 0.771 79.053871 4.49 91.053856 7.465 105.069649 0.731 107.048805 2.345 115.054176 0.601 116.061646 0.665 117.069664 2.251 119.085236 14.302 122.072266 12.139 123.026016 7.439 123.080139 2.619 129.069595 3.719 131.048981 0.954 132.056686 6.563 137.041611 1.329 141.036621 4.347 145.064529 1.034 146.072525 1.706 147.080185 51.483002 149.041611 1.271 151.020905 100.0 151.032242 1.899 151.074875 1.287 157.064758 1.032 162.013031 0.937 173.519058 0.787 173.53299 0.504 175.075256 64.865997 177.03685 13.684 191.08548 0.605 206.108994 1.39 208.087692 0.674 209.0961 1.228 219.080017 0.912 234.104202 1.578 237.091034 1.426 251.106903 1.112 252.114502 2.576 253.104889 1.264 281.100098 1.639 283.07959 0.696 299.111145 1.5 END IONS BEGIN IONS TITLE=CCMSLIB00010142995 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142995 SCANS=13271 151.021698 0.749 173.525558 0.451 173.528488 0.387 175.07515 0.68 298.102295 2.244 299.029968 0.581 299.109833 100.0 299.171509 0.44 299.190613 0.77 385.146393 8.905 END IONS BEGIN IONS TITLE=CCMSLIB00010142996 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142996 SCANS=13272 151.020844 2.022 173.519562 0.311 173.526566 0.334 175.075089 2.434 177.03656 0.742 252.113968 0.497 298.102448 2.896 299.029846 0.63 299.109985 100.0 299.171875 0.421 299.190277 0.614 299.213379 0.328 385.146942 1.547 END IONS BEGIN IONS TITLE=CCMSLIB00010142997 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142997 SCANS=13273 44.97921 5.575 55.0177 0.771 79.053925 4.49 91.053886 7.465 105.069649 0.731 107.04879 2.345 115.054176 0.601 116.061646 0.665 117.069664 2.251 119.085274 14.302 122.072327 12.139 123.026062 7.439 123.080223 2.619 129.06958 3.719 131.048981 0.954 132.056717 6.563 137.041611 1.329 141.036697 4.347 145.064529 1.034 146.072525 1.706 147.080231 51.483002 149.041611 1.271 151.02095 100.0 151.032242 1.899 151.074875 1.287 157.064758 1.032 162.013031 0.937 173.519058 0.787 175.075302 64.865997 177.03688 13.684 191.08548 0.605 206.108994 1.39 208.087692 0.674 209.0961 1.228 219.080017 0.912 234.104202 1.578 237.091034 1.426 251.106903 1.112 252.114502 2.576 253.104889 1.264 281.100098 1.639 283.07959 0.696 299.111145 1.5 END IONS BEGIN IONS TITLE=CCMSLIB00010142998 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142998 SCANS=13274 151.021698 0.749 173.528488 0.387 175.07515 0.68 298.102295 2.244 299.029968 0.581 299.109833 100.0 299.171509 0.44 299.190613 0.77 385.146484 8.905 END IONS BEGIN IONS TITLE=CCMSLIB00010142999 PEPMASS=385.147 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=MCE-DRUG NAME=Elafibranor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ INCHIAUX=AFLFKFHDSCQHOL-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010142999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010142999 SCANS=13275 151.020935 2.022 173.526566 0.334 175.075027 2.434 177.03656 0.742 252.113968 0.497 298.102234 2.896 299.029846 0.63 299.109955 100.0 299.171875 0.421 299.190277 0.614 299.213379 0.328 385.146942 1.547 END IONS BEGIN IONS TITLE=CCMSLIB00010143000 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143000 SCANS=13276 50.015083 1.117 51.022892 25.290001 53.038532 1.757 56.964745 0.616 74.015076 0.557 75.022781 8.5 76.030602 0.834 77.038422 29.861 89.038437 2.055 90.046234 1.182 91.0541 0.817 93.056969 2.019 95.029015 1.023 95.048981 34.734001 97.044662 2.703 101.038368 0.863 102.046249 3.022 103.054024 71.483002 103.057175 1.079 105.044556 5.962 108.044159 1.901 109.044533 3.601 113.039551 2.529 115.0541 2.426 117.057144 7.964 119.048988 0.768 121.044662 2.249 123.035156 2.455 123.060173 100.0 123.062309 0.57 123.068817 1.485 128.049271 0.981 129.044556 1.41 130.064957 6.226 131.072815 0.701 132.067947 0.938 140.049362 1.787 142.064972 0.858 143.060135 0.709 145.075928 4.49 147.054916 1.84 149.709152 1.533 149.713196 1.059 149.715576 4.643 149.718948 1.453 155.06012 2.393 156.067856 0.538 157.07579 3.439 158.083633 4.999 167.060303 1.0 168.068069 2.17 169.075974 4.138 170.060089 1.498 173.51622 1.944 173.520782 2.352 173.523697 2.664 173.526596 1.061 173.533615 1.268 182.071228 2.255 183.078903 1.8 184.08696 9.663 185.094696 39.692001 186.078674 0.876 188.049316 1.308 190.065033 1.135 194.071167 1.258 195.078964 3.956 196.086716 0.773 201.045059 1.302 201.057327 0.589 209.082428 4.338 210.090073 6.846 211.074326 2.301 211.097382 1.629 222.090103 0.896 223.097839 14.058 224.092758 0.634 224.105469 2.024 227.06012 1.161 228.068024 0.721 229.075867 5.554 230.071213 1.421 230.083542 1.18 231.091522 4.15 258.102142 6.185 259.109802 2.222 260.093903 0.623 272.105377 5.694 273.113342 0.732 274.120636 0.593 284.105347 1.115 287.117767 1.283 288.125366 3.312 298.108612 0.754 299.116394 26.041 300.124817 5.744 301.10788 0.786 301.132721 4.211 311.116089 1.686 312.125061 2.866 313.136414 1.172 315.111572 1.941 316.120178 2.342 326.103149 0.713 330.135498 4.044 361.14621 2.773 374.154846 2.969 378.102997 7.935 394.098053 2.981 395.105835 4.878 404.083527 1.286 409.121643 2.545 438.174072 5.746 450.172943 12.779 452.188354 1.673 462.172333 2.69 466.168915 3.653 481.192657 4.896 560.175476 41.669998 END IONS BEGIN IONS TITLE=CCMSLIB00010143001 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143001 SCANS=13277 93.056969 2.29 95.048805 1.826 103.053818 19.172001 108.044159 2.155 109.044533 4.083 123.060081 100.0 123.068817 1.684 147.054916 2.087 149.709152 1.738 149.719223 1.648 169.075989 4.692 173.51622 2.204 173.519806 2.667 173.533615 1.438 182.071228 2.557 184.087097 5.027 185.094742 20.587 201.045059 1.476 209.082504 4.919 210.090073 7.762 211.074326 2.61 211.097382 1.847 223.098083 9.127 224.105423 1.237 287.117767 1.455 288.125366 3.755 299.117126 8.689 300.124939 6.513 301.133026 4.775 312.125061 3.25 313.136414 1.329 315.111816 2.201 316.120178 2.655 330.135498 4.585 361.14621 3.144 374.154846 3.367 378.102997 8.998 394.098053 3.38 395.105835 5.531 404.083527 1.458 409.121643 2.886 438.174072 6.515 450.174133 14.49 452.188568 1.898 462.172333 3.05 466.168915 4.142 481.192657 5.551 560.175476 47.249001 END IONS BEGIN IONS TITLE=CCMSLIB00010143002 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143002 SCANS=13278 93.056969 2.29 95.048805 1.826 103.053818 19.172001 108.044159 2.155 109.044533 4.083 123.060081 100.0 123.068817 1.684 147.054916 2.087 169.075989 4.692 173.517044 2.204 173.519806 2.667 182.071228 2.557 184.087097 5.027 185.094742 20.587 201.045059 1.476 209.082504 4.919 210.090073 7.762 211.074326 2.61 211.097382 1.847 223.098083 9.127 224.105423 1.237 287.117767 1.455 288.125366 3.755 299.117126 8.689 300.124939 6.513 301.133026 4.775 312.125061 3.25 313.136414 1.329 315.111816 2.201 316.120178 2.655 330.135498 4.585 361.14621 3.144 374.154846 3.367 378.102997 8.998 394.098053 3.38 395.105835 5.531 404.083527 1.458 409.121643 2.886 438.174072 6.515 450.174133 14.49 452.188568 1.898 462.172333 3.05 466.168915 4.142 481.192657 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010143003 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143003 SCANS=13279 149.709152 3.679 149.719223 3.487 173.515228 3.85 173.533615 3.043 560.175476 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143004 PEPMASS=560.176 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=MCE-DRUG NAME=Empesertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 INCHIAUX=NRJKIOCCERLIDG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143004 SCANS=13280 93.057014 2.29 95.048805 1.826 103.053864 17.577999 108.044167 2.155 109.044609 4.083 123.060127 100.0 123.068756 1.684 147.054886 2.087 169.076096 4.692 173.517044 2.204 182.071167 2.557 184.087097 5.027 185.094803 20.587 209.082336 4.919 210.09024 7.762 211.074036 2.125 211.097656 1.847 223.098267 9.127 288.125061 3.755 299.117401 8.689 300.125397 6.419 301.13324 4.775 312.125214 3.221 313.136414 1.329 315.112305 2.201 316.12027 2.655 330.135864 4.585 361.146088 3.144 374.154907 3.166 378.103241 8.699 394.098846 3.38 395.10614 5.531 404.083527 1.458 409.121887 2.886 438.174194 6.515 450.174103 14.49 452.188721 1.883 462.171967 3.05 466.168365 4.142 481.192444 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010143005 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143005 SCANS=13281 40.516205 0.106 40.761272 0.081 40.762981 0.131 41.026283 0.043 41.038651 0.034 42.03384 2.843 42.035961 0.089 44.049465 0.139 50.015121 0.029 51.022999 0.033 52.018223 0.121 53.00222 0.053 53.038605 0.329 54.010017 0.027 55.017872 0.209 55.054134 0.046 56.049393 0.138 57.069836 0.228 60.986492 0.024 61.007252 0.041 61.010612 0.192 62.015106 0.269 63.022934 5.954 63.025398 0.021 64.018173 1.679 65.038666 0.042 66.03373 0.046 67.0541 0.763 68.013016 0.033 69.05722 0.067 76.018097 0.026 78.997002 0.056 79.021118 0.039 80.049461 0.473 81.033493 1.402 82.065056 1.327 84.065384 0.159 84.073921 0.439 84.080658 100.0 84.086143 2.08 84.089699 1.508 84.092369 1.019 84.095894 0.472 84.099274 0.206 84.102745 0.143 84.105988 0.057 84.109276 0.046 84.113022 0.04 84.126762 0.038 88.018166 0.028 88.907806 0.021 89.025978 0.022 90.026741 0.021 90.03051 0.044 90.033821 13.383 90.036514 0.165 90.039528 0.031 93.044678 0.064 94.028732 0.038 97.007568 0.093 106.028763 0.096 107.012825 0.029 107.060387 1.086 107.06266 0.018 108.044418 0.519 116.036926 0.054 117.039818 0.063 117.044746 10.872 117.047012 0.183 117.049706 0.064 117.052467 0.017 118.039902 0.021 118.05349 0.072 121.039604 0.057 124.039345 0.061 131.06041 0.037 135.052292 0.015 135.055359 4.519 135.057968 0.037 135.061127 0.038 135.064636 0.064 139.001114 0.067 144.05574 0.073 145.03299 0.049 145.039795 8.597 145.044037 0.042 145.045044 0.066 145.050995 8.512 145.057648 0.065 146.048111 0.058 149.714203 0.045 149.716537 0.054 149.721924 0.06 157.011108 0.169 162.025055 0.107 162.034592 0.309 162.04126 0.223 162.066528 50.076 162.091949 0.35 162.098282 0.402 162.107483 0.131 162.116623 0.074 162.124893 0.049 163.018005 0.283 163.025436 0.231 163.033081 0.024 163.035309 0.02 163.037567 0.031 163.039841 0.08 163.04306 0.201 163.0504 50.453999 163.05835 0.22 163.060593 0.065 163.062988 0.049 163.069748 0.023 163.075867 0.241 163.082993 0.348 163.092209 0.141 163.101074 0.072 164.056061 0.04 165.054565 0.102 166.923035 0.051 166.995834 0.369 171.0923 0.184 173.523224 0.031 173.526169 0.02 183.092407 0.073 185.006516 0.185 217.098328 0.093 228.114212 0.083 245.140335 2.541 246.125076 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010143006 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143006 SCANS=13282 40.516205 0.106 40.517616 0.098 40.761272 0.081 40.763462 0.131 41.026283 0.043 41.038651 0.034 42.03384 2.843 42.035961 0.089 44.049465 0.139 55.054134 0.046 56.049393 0.138 57.069836 0.228 61.010597 0.192 63.022968 0.052 65.038666 0.042 66.033508 0.046 67.0541 0.763 69.05722 0.067 79.02108 0.039 80.049461 0.066 81.033623 0.061 82.065056 1.327 84.065384 0.159 84.073921 0.439 84.080658 100.0 84.086143 2.08 84.089699 1.508 84.092369 1.019 84.095894 0.472 84.099274 0.206 84.102745 0.143 84.105988 0.057 84.109276 0.046 84.113022 0.04 84.126762 0.038 90.033852 0.537 93.04438 0.044 97.007591 0.067 107.060394 1.086 108.04464 0.042 117.044914 1.783 118.053856 0.072 121.039398 0.057 135.055496 4.003 135.064636 0.064 139.001114 0.067 144.055756 0.073 145.040009 2.392 145.051254 6.387 146.048721 0.044 149.721924 0.06 157.011261 0.169 162.025055 0.107 162.034592 0.309 162.04126 0.223 162.066559 50.076 162.091949 0.35 162.098282 0.402 162.107483 0.131 162.116623 0.074 162.124893 0.049 163.018005 0.283 163.025436 0.231 163.050537 50.453999 163.075867 0.241 163.082993 0.348 163.092209 0.141 163.101074 0.072 164.056061 0.04 165.05455 0.102 166.923035 0.051 166.99588 0.369 171.0923 0.184 183.092407 0.073 185.006516 0.185 217.098328 0.093 228.114212 0.083 245.140335 2.541 246.125076 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010143007 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143007 SCANS=13283 40.761292 0.082 40.763477 0.134 41.026226 0.036 41.038651 0.035 42.033817 2.898 42.035961 0.091 42.036999 0.075 44.049465 0.142 55.054134 0.047 56.049393 0.141 57.069836 0.232 61.010597 0.196 63.022968 0.053 65.038666 0.043 66.033508 0.047 67.054108 0.778 69.05722 0.068 79.02108 0.04 80.049461 0.067 81.033623 0.062 82.065033 1.353 84.073929 0.447 84.080589 100.0 84.086296 2.121 84.089592 1.538 84.092278 1.032 84.095734 0.372 84.09922 0.21 84.102715 0.135 84.105988 0.059 84.126762 0.038 90.033852 0.547 93.04438 0.045 97.007591 0.068 107.060394 1.107 108.04464 0.042 117.044907 1.818 121.039398 0.058 135.055496 4.081 135.064636 0.065 139.001068 0.068 144.055801 0.074 145.039917 2.439 145.051254 6.512 146.048721 0.045 157.011246 0.172 162.066666 0.118 163.018005 0.276 163.025467 0.235 163.050583 51.443001 163.075851 0.246 163.08313 0.355 163.092117 0.144 163.101288 0.073 164.056061 0.041 165.054581 0.104 171.0923 0.188 183.092407 0.074 217.098511 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010143008 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143008 SCANS=13284 40.517437 0.063 40.76125 0.079 40.763447 0.122 41.026333 0.043 42.033882 0.388 67.054001 0.081 82.065033 0.199 84.073914 0.384 84.080551 100.0 84.086319 2.064 84.089516 1.497 84.092194 1.019 84.095909 0.472 84.099091 0.164 84.102715 0.143 84.109276 0.046 84.113022 0.04 117.045288 0.045 118.053642 0.072 135.05574 0.041 139.00116 0.055 144.055695 0.049 145.040009 2.365 157.011292 0.121 162.034561 0.166 162.041443 0.104 162.06662 24.479 162.091995 0.155 162.098221 0.169 162.107742 0.077 163.018021 0.283 163.025421 0.224 163.050491 45.889 163.075882 0.23 163.082809 0.277 163.0923 0.139 163.1008 0.057 165.054504 0.081 166.923035 0.051 166.995926 0.294 185.006607 0.108 217.098007 0.051 228.114471 0.083 245.140244 0.122 246.125305 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010143009 PEPMASS=245.14 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=MCE-DRUG NAME=Veliparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1 INCHI=InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 INCHIAUX=JNAHVYVRKWKWKQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143009 SCANS=13285 40.515469 0.107 40.517616 0.099 42.034218 0.146 82.065376 0.094 84.065384 0.16 84.080826 100.0 84.085754 1.752 84.090118 1.029 84.092667 0.933 84.096054 0.307 84.099487 0.19 84.102814 0.128 118.054131 0.058 145.040466 0.441 149.721924 0.06 162.025055 0.108 162.034607 0.312 162.041168 0.225 162.066528 50.595001 162.091919 0.354 162.098312 0.406 162.10733 0.133 162.116623 0.074 162.124893 0.049 163.050522 19.351 163.083054 0.129 166.995834 0.373 185.00647 0.187 228.113724 0.043 245.140335 2.567 246.124786 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010143010 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143010 SCANS=13286 41.038654 2.557 44.358715 0.986 50.015156 0.648 51.004124 3.774 51.022972 7.147 53.008522 2.06 53.011814 1.778 53.038635 2.016 55.054192 74.136002 57.013538 10.089 57.033531 0.535 58.064926 3.741 61.007278 0.878 63.022934 3.206 65.038445 1.612 67.054176 1.016 69.013527 0.605 69.069771 14.328 72.984039 0.447 73.007278 0.717 74.015091 2.028 75.004074 4.823 75.022919 9.289 76.018143 0.585 77.019691 3.174 77.038551 6.118 79.05407 49.556999 79.056236 1.129 81.013466 4.323 81.069748 18.966999 83.029091 1.07 83.085457 1.017 86.015152 0.458 86.0597 77.356003 86.065773 1.891 86.068817 1.598 87.022926 1.238 88.030731 1.623 89.038612 0.909 90.010048 1.208 90.033897 0.472 90.046486 0.394 91.05423 5.914 92.049141 3.208 93.013512 4.501 95.04911 4.99 96.036995 0.54 97.100983 6.809 98.015091 0.378 99.010368 16.594 100.018181 64.944 101.01973 12.406 101.038605 1.82 102.033775 0.796 103.05423 4.234 105.013451 0.626 105.044746 1.087 105.069878 0.774 107.029152 10.573 107.085304 13.979 110.040062 4.37 113.038635 3.005 114.046448 11.693 115.054253 15.079 116.049484 1.393 116.062057 8.46 117.057312 1.219 118.028763 4.528 118.065132 0.641 119.049141 3.137 120.024422 9.921 120.044106 4.598 121.064819 1.001 122.999687 1.511 125.019745 0.7 126.046562 0.87 127.035294 79.591003 127.041237 1.226 128.049469 19.627001 129.009995 3.831 129.044739 2.661 129.057327 4.061 130.039963 0.697 130.06514 1.825 131.02919 1.155 131.08136 48.441002 132.057007 2.426 138.010269 3.905 138.035019 10.409 139.005661 4.352 139.041809 0.574 140.030579 100.0 140.04953 12.631 141.057297 2.934 142.06514 0.75 145.075912 29.334999 146.059952 14.229 146.999664 1.567 147.091293 0.887 148.007523 2.63 148.030563 36.964001 149.015305 20.704 149.019806 2.073 149.707764 0.997 149.715912 2.777 149.718277 1.442 149.723907 0.908 149.731155 0.472 150.01059 8.045 150.023117 0.864 151.035461 2.889 157.052368 0.489 158.040787 1.544 163.005646 0.465 165.044876 0.547 166.046509 1.373 166.052689 1.159 167.060608 0.519 173.050644 1.592 173.518112 1.499 173.524216 1.886 173.526581 1.408 173.530075 1.507 173.535202 0.902 174.010696 15.334 175.018661 1.301 176.026413 1.887 177.033936 4.554 179.054001 5.49 180.057098 0.479 181.045013 2.543 182.052841 2.068 191.037262 0.942 193.057007 6.389 194.03627 1.582 201.021744 1.126 201.051208 7.067 202.028854 1.303 203.037125 1.907 203.039978 4.984 204.049286 10.851 205.045151 1.355 206.052902 1.456 207.06076 3.184 208.056107 0.991 213.057877 0.607 214.018295 0.508 214.065399 1.191 216.014023 1.578 217.022064 0.488 218.052277 1.499 219.032089 2.888 219.047836 0.635 225.051361 6.375 226.046539 1.477 226.052872 0.751 226.059341 0.729 227.067047 3.869 229.076263 0.526 231.04834 0.683 232.056046 15.037 233.063889 6.282 234.071671 7.865 235.012482 0.733 235.079468 3.691 241.021774 1.723 242.016998 1.172 244.055862 0.561 245.063812 0.64 246.059021 2.003 247.066696 0.881 250.046585 1.279 251.054382 1.139 252.062164 48.539001 253.069992 33.743 254.071609 0.99 254.077942 2.467 255.079224 0.7 256.08725 1.43 257.051331 0.676 257.094757 2.724 258.102417 2.075 259.066986 0.557 259.110352 4.28 260.074554 3.93 261.027802 1.84 261.08255 1.304 262.023041 3.013 263.031097 0.819 266.016907 0.452 267.024994 1.002 267.072754 0.938 268.032654 11.893 269.040405 3.178 269.082336 0.573 269.131012 1.118 269.165192 66.664001 270.048462 2.775 271.042053 0.63 272.020172 0.754 272.062347 1.223 273.05777 1.075 274.078003 1.655 275.085724 0.837 276.04187 1.38 276.093597 1.818 277.034058 1.813 277.057281 0.442 278.065338 1.215 279.030792 1.276 279.073181 0.797 280.032928 0.518 280.081207 4.485 281.029083 2.051 281.088776 14.738 282.090271 0.57 286.023224 3.738 287.031189 44.372002 288.020172 0.564 288.03894 97.429001 288.077118 0.904 289.046814 45.617001 290.048645 0.764 291.048248 0.55 291.056976 1.037 292.064606 4.005 293.063873 1.139 294.036102 0.452 294.080048 5.003 295.043518 1.226 298.052948 0.628 299.037415 3.857 300.038849 5.827 301.034058 2.008 301.089142 1.196 302.092926 2.899 303.101379 1.079 308.039337 1.382 310.052673 0.87 314.042267 1.521 315.010406 0.867 315.049835 15.9 316.057556 34.362 317.059235 1.164 318.059113 0.482 320.074585 1.194 321.08255 1.145 327.087585 1.319 338.069275 1.138 340.044861 10.219 399.239685 58.721001 403.068573 0.994 428.059845 10.158 431.087189 5.836 433.103119 3.624 441.113464 1.112 447.057709 0.974 448.06665 3.154 459.082092 1.38 477.092346 98.501999 END IONS BEGIN IONS TITLE=CCMSLIB00010143011 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143011 SCANS=13287 44.358715 1.001 53.008522 2.092 53.011814 1.805 55.054031 25.032 58.064926 3.798 65.038261 1.637 69.06958 6.52 79.053894 38.5 81.069565 11.035 86.0597 78.531998 86.065773 1.92 86.068817 1.622 92.049141 3.256 95.048935 1.236 97.100838 6.775 107.08519 14.192 120.044075 4.668 127.035049 31.073 128.049316 1.451 129.009872 3.889 130.06514 0.935 131.08136 49.178001 138.010269 3.964 138.034882 1.504 139.0056 4.419 140.030334 41.115002 140.0495 1.032 145.075714 29.781 146.059723 8.14 147.091049 0.901 148.030151 5.215 149.014954 5.632 158.040787 1.568 166.046509 1.394 173.050644 1.616 173.518112 1.522 173.530075 1.53 173.535202 0.915 174.0103 2.952 176.02652 1.916 177.03389 4.623 179.054001 5.573 191.037262 0.956 193.057007 6.486 194.03627 1.606 202.028854 1.323 203.039978 5.059 204.049286 11.016 218.052277 1.522 219.031799 1.399 252.061325 1.133 253.069763 5.458 257.094543 2.765 258.102417 2.107 259.11026 4.345 260.074127 2.436 261.027618 1.51 262.023041 3.059 267.072754 0.952 268.032501 2.389 269.039703 0.973 269.131012 1.135 269.165192 67.677002 274.078186 1.413 276.04187 1.401 276.09375 1.846 277.034058 1.841 279.030792 1.296 280.081299 4.392 281.029083 2.082 281.088684 14.962 286.02298 2.313 287.031158 28.17 288.038971 58.355999 288.077118 0.918 289.046783 26.818001 291.057434 1.033 292.064667 4.066 294.080109 5.079 295.043518 1.244 299.037415 3.915 300.038788 5.915 301.034088 2.039 301.089142 1.214 302.092926 2.943 303.101379 1.095 308.039337 1.403 310.052673 0.883 314.042267 1.544 315.010406 0.88 315.049988 11.047 316.057648 29.819 327.087585 1.339 338.069275 1.156 340.044861 10.375 399.239685 59.613998 403.068573 1.01 428.059845 10.313 431.087189 5.925 433.103119 3.679 441.113464 1.129 447.057709 0.989 448.06665 3.202 459.082092 1.401 477.092346 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143012 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143012 SCANS=13288 55.054031 31.875 58.064926 4.837 65.038261 2.084 69.06958 8.302 79.053894 49.023998 81.069565 14.052 86.059692 100.0 86.065773 2.445 86.068817 2.066 92.049141 4.147 95.048935 1.574 97.100838 8.627 107.08519 18.070999 120.044075 5.944 127.035049 39.567001 128.049316 1.847 129.009872 4.952 130.06514 1.19 131.081223 17.285 138.010269 5.048 138.034882 1.915 139.0056 5.626 140.030334 52.355 140.0495 1.314 145.075714 37.923 146.059723 10.365 147.091049 1.147 148.030151 6.641 149.014954 7.172 158.040787 1.996 166.046509 1.775 173.050644 2.058 173.518188 1.798 173.529541 1.82 173.535202 1.166 174.0103 3.759 176.02652 2.439 177.03389 5.887 179.054001 7.097 191.037262 1.217 193.057007 8.26 194.03627 2.045 202.028854 1.684 203.039978 6.442 204.049286 14.028 218.052277 1.938 219.031799 1.782 252.061325 1.442 253.069763 6.95 257.094543 3.521 258.102417 2.683 259.11026 5.533 260.074127 3.102 261.027618 1.923 262.023041 3.895 267.072754 1.212 268.032501 3.043 269.039703 1.239 269.131012 1.445 269.1651 86.178001 274.078186 1.8 276.04187 1.784 276.09375 2.351 277.034058 2.344 279.030792 1.65 280.081299 5.593 281.029083 2.651 281.088684 19.052 286.02298 2.945 287.031158 35.869999 288.03894 74.308998 288.077118 1.169 289.046783 34.148998 291.057434 1.316 292.064667 5.177 294.080109 6.468 295.043518 1.584 299.037415 4.986 300.038788 7.532 301.034088 2.596 301.089142 1.546 302.092926 3.747 303.101379 1.395 308.039337 1.786 310.052673 1.124 314.042267 1.967 315.010406 1.121 315.049988 14.067 316.057587 37.970001 327.087585 1.706 338.069275 1.472 340.044861 13.211 403.068573 1.285 428.059845 13.132 431.087189 7.545 433.103119 4.685 441.113464 1.438 447.057709 1.26 448.06665 4.078 459.082092 1.784 477.092468 2.74 END IONS BEGIN IONS TITLE=CCMSLIB00010143013 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143013 SCANS=13289 44.358715 1.001 53.008522 2.092 53.011814 1.805 86.059898 3.862 131.081406 49.178001 173.518356 1.522 173.530563 1.53 269.165344 26.209999 399.239685 59.613998 477.092346 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143014 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143014 SCANS=13290 140.030273 40.653 173.517715 47.115002 269.16571 50.168999 288.040009 59.700001 316.058441 100.0 477.092133 47.551998 END IONS BEGIN IONS TITLE=CCMSLIB00010143015 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143015 SCANS=13291 55.054058 32.653999 58.064949 4.494 65.0383 2.135 69.069618 8.505 79.05394 49.323002 81.069611 13.283 86.059746 100.0 86.065735 2.504 86.068825 1.359 92.049217 4.248 95.048935 1.612 97.100899 8.433 107.085243 18.513 120.044106 5.981 127.03511 40.152 128.049362 1.715 129.009949 5.073 130.064896 1.219 131.081329 16.188 138.0103 5.171 138.034561 1.961 139.005753 4.744 140.030411 53.633999 145.07579 36.16 146.059799 10.618 148.030151 6.243 149.01503 6.675 173.050858 2.108 173.518494 1.842 174.010361 3.851 176.026352 1.862 177.033981 5.914 179.054062 6.993 191.037262 1.247 193.057175 8.461 194.036118 2.095 202.028854 1.725 203.040283 6.6 204.049484 14.37 218.052719 1.681 219.032364 1.67 252.061676 1.472 253.069824 7.12 257.094727 3.104 258.102753 1.64 259.110352 5.105 260.073578 2.977 261.027618 1.97 262.023407 3.419 268.033051 3.117 269.131012 1.48 269.165314 80.982002 274.078705 1.844 276.04187 1.828 276.093658 2.408 277.034363 2.248 279.031067 1.69 280.081696 4.62 281.029205 2.356 281.088928 19.518 286.023163 2.289 287.031342 36.747002 288.039093 76.124001 289.046906 34.984001 291.056183 1.291 292.065094 5.304 294.080353 6.024 295.04361 1.62 299.037354 5.107 300.039001 7.716 301.03418 2.659 301.089142 1.584 302.093048 3.839 303.102234 1.367 308.040009 1.83 315.050171 14.411 316.057709 38.897999 327.087952 1.747 338.069336 1.508 340.045044 13.224 403.067871 1.305 428.060242 13.453 431.087769 7.729 433.103394 4.799 441.113464 1.473 448.067169 4.177 459.082214 1.827 477.092743 2.807 END IONS BEGIN IONS TITLE=CCMSLIB00010143016 PEPMASS=477.092 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=MCE-DRUG NAME=MLN8054 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1 INCHI=InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) INCHIAUX=HHFBDROWDBDFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143016 SCANS=13292 44.358715 1.001 53.008522 2.092 53.011814 1.805 86.059898 3.862 131.081406 49.178001 173.518356 1.522 269.165344 26.209999 399.239685 59.613998 477.092316 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143017 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fisetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143017 SCANS=13293 43.017891 0.508 50.015202 0.522 51.022972 1.857 52.030811 0.313 53.002224 0.818 53.038616 24.082001 55.017876 5.402 60.98653 0.26 61.010658 1.991 63.022938 3.109 65.038589 20.52 67.054192 0.944 68.997093 10.678 74.015099 1.914 75.022942 2.704 76.030762 1.159 77.038582 1.581 78.046417 2.416 79.020973 1.163 81.033478 55.015999 81.035629 0.874 87.022926 1.399 89.038567 2.598 91.054276 0.512 92.025665 0.557 93.033531 1.424 95.049164 2.299 98.015022 0.432 102.04641 4.399 103.054237 1.734 105.033348 0.784 105.044807 0.291 105.070091 0.496 107.012779 1.384 107.04921 0.755 108.020622 0.319 109.028404 2.554 110.03614 0.61 111.022896 0.235 111.044083 2.624 113.038574 1.51 115.054268 1.817 117.069794 0.523 119.999741 0.26 121.007568 0.399 121.028442 23.841 121.039307 1.3 123.044136 2.213 126.04644 3.171 127.038971 2.634 127.054268 1.993 128.059311 0.236 128.062073 17.658001 128.064133 0.26 129.069901 4.145 131.049194 2.272 137.023346 100.0 137.025833 1.45 137.028183 0.977 137.034271 3.118 137.038422 0.787 138.046387 0.725 139.05426 13.462 141.06987 1.181 145.06488 2.94 147.044342 1.144 149.023392 5.2 149.713715 0.418 149.716202 1.032 150.031387 0.705 155.034241 0.485 155.049179 0.586 155.06044 1.71 156.057098 0.359 157.011154 0.37 157.064865 35.773998 159.044174 0.308 160.0522 0.598 161.059952 0.986 163.039062 1.915 167.033783 0.978 167.049362 0.974 168.056885 0.562 169.064743 0.535 171.044296 0.929 173.522568 0.446 173.52507 0.575 175.075592 1.158 184.052063 2.892 185.059875 41.241001 185.06955 0.289 187.039093 0.727 189.054932 0.709 195.04422 0.445 195.055542 1.586 203.070648 1.015 209.041901 1.565 211.039124 0.376 212.047058 3.193 213.042862 0.32 213.054855 49.261002 216.042725 0.614 223.039383 1.163 227.052826 1.131 231.065155 1.249 241.049835 3.038 258.053162 0.705 269.044617 0.866 287.055298 77.005997 287.130646 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010143018 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fisetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143018 SCANS=13294 43.017891 0.659 53.038624 1.098 55.017883 2.189 61.010658 2.585 65.038597 5.84 67.054192 1.226 68.997093 3.469 79.020973 1.51 81.033501 5.923 93.033554 1.529 95.049194 2.985 105.033325 1.019 105.070091 0.644 107.049217 0.981 109.028397 2.063 110.03614 0.792 111.044098 2.938 115.054344 1.568 117.069794 0.679 121.028473 15.393 121.038513 0.777 123.044136 2.874 127.039009 1.806 128.062164 2.809 129.069901 3.644 137.023392 45.793999 137.033829 2.108 139.05426 3.028 141.06987 1.534 145.064819 1.055 147.044342 1.486 149.023392 6.753 150.031387 0.916 155.034241 0.63 157.064911 12.317 160.0522 0.777 161.059952 1.281 163.039062 2.486 167.033783 1.27 167.049484 0.969 168.056442 0.677 169.064743 0.695 171.044281 1.207 175.075592 1.504 184.051727 1.144 185.059937 15.092 189.054932 0.92 195.055557 0.998 203.070648 1.318 209.041901 2.032 212.047012 1.444 213.054901 19.162001 216.042725 0.797 223.039398 1.511 227.052826 1.469 231.065155 1.621 241.049835 3.945 258.053162 0.916 269.044617 1.125 287.055298 100.0 287.130646 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010143019 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fisetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143019 SCANS=13295 43.017891 1.44 53.038624 2.398 55.017883 4.779 61.010658 5.645 65.038597 12.753 67.054192 2.677 68.997093 7.576 79.021194 2.923 81.033501 12.934 93.033554 3.338 95.049194 6.518 105.033325 2.224 105.070091 1.406 107.049217 2.141 109.028397 4.506 110.03614 1.73 111.044098 6.416 115.054344 3.423 117.069794 1.483 121.028473 33.615002 121.038513 1.697 123.044136 6.275 127.039009 3.943 128.062164 6.133 129.069901 7.957 137.023392 100.0 137.033829 4.603 139.05426 6.612 141.06987 3.349 145.064819 2.304 147.044342 3.245 149.023392 14.747 150.031387 2.0 155.034241 1.376 157.064911 26.896999 160.0522 1.697 161.059952 2.797 163.039062 5.43 167.033783 2.772 167.049484 2.117 168.056442 1.479 169.064743 1.518 171.044281 2.636 175.075592 3.284 184.051727 2.499 185.059937 32.957001 189.054932 2.01 195.055557 2.179 203.070648 2.879 212.047012 3.154 213.054901 41.844002 216.042725 1.741 223.039398 3.299 231.065155 3.54 241.049835 8.614 258.053162 2.0 269.044617 2.457 287.055328 4.922 END IONS BEGIN IONS TITLE=CCMSLIB00010143020 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fisetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143020 SCANS=13296 79.020782 1.51 209.041901 2.032 227.052826 1.469 287.055298 100.0 287.130646 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010143021 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Fisetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143021 SCANS=13297 53.03862 2.398 55.017879 4.779 61.010635 5.645 65.038589 12.753 67.054146 2.677 68.997063 6.792 79.02121 2.923 81.033455 12.934 93.033447 3.338 95.049187 6.518 105.033203 2.107 107.049309 2.141 109.028282 4.506 110.03614 1.73 111.044006 6.416 115.054489 2.918 117.069794 1.483 121.028427 32.330002 121.038467 1.554 123.044037 6.275 127.039047 3.943 128.062119 6.133 129.069855 7.855 137.023361 100.0 137.033859 4.603 139.054245 6.612 141.069839 3.076 145.064728 2.286 147.044342 3.245 149.023331 14.747 150.031387 2.0 157.06485 26.896999 160.05191 1.449 161.059845 2.553 163.039032 5.43 167.033829 2.772 167.049423 1.871 168.056442 1.479 169.064743 1.518 171.044174 2.636 175.075684 3.284 184.051651 2.499 185.05986 32.957001 189.055328 1.736 195.055557 2.179 203.07045 2.879 212.046707 3.154 213.054855 39.168999 223.039337 3.299 231.065353 2.762 241.049759 8.614 258.052948 1.886 269.045044 2.198 287.05542 4.922 END IONS BEGIN IONS TITLE=CCMSLIB00010143022 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143022 SCANS=13298 44.049538 0.139 60.523514 0.07 60.775887 0.074 61.010654 0.388 62.018387 0.455 64.532227 0.12 64.783997 0.225 65.038666 0.064 70.525337 0.062 74.930763 0.584 76.927788 1.543 79.021057 0.336 80.049385 0.29 82.065056 0.596 93.057327 0.604 117.057335 0.104 118.064949 0.133 130.065384 0.209 141.069901 0.087 144.08078 0.131 149.703705 0.11 149.712448 0.28 149.715607 0.402 149.718063 0.183 149.719727 0.187 149.726257 0.11 154.065155 0.081 154.941864 0.413 163.959641 0.173 165.069977 0.214 168.080902 0.064 170.955948 0.268 172.952576 1.117 173.521515 0.1 173.523987 0.189 173.526596 0.144 187.054459 0.119 188.062317 0.08 188.966934 0.124 189.069992 0.29 190.963303 0.483 191.954819 0.148 192.080994 0.118 193.088821 0.279 199.031174 0.082 200.062012 0.083 201.070099 0.123 202.077942 0.253 203.073303 0.089 203.085587 0.08 204.081009 0.181 209.965393 0.496 211.054565 0.321 212.049789 0.157 212.062332 0.163 213.070175 1.472 214.042282 0.812 214.065414 0.515 214.078018 0.202 215.073227 0.152 215.085876 0.567 216.081131 1.673 217.088974 2.943 218.096817 1.057 219.104614 0.308 220.076141 0.081 224.062332 0.24 225.070251 0.116 226.042236 0.13 226.065292 0.096 226.078018 0.873 227.049942 0.084 227.073349 0.699 227.085846 0.123 227.975983 0.142 228.057922 0.47 228.081116 3.045 229.065552 0.241 229.088974 1.038 230.073303 0.156 230.096863 1.284 231.104675 1.906 232.112534 2.596 232.956711 0.367 233.119629 0.167 236.049896 0.275 237.057571 0.188 237.070358 0.08 238.042084 0.535 238.058487 0.069 238.065475 1.732 239.073334 0.924 239.085876 0.124 240.058243 0.077 240.081161 6.442 241.074463 0.111 241.088913 23.921 241.100266 0.139 241.103302 0.169 242.082245 0.173 242.085068 0.119 242.091583 0.361 242.096756 24.506001 242.108322 0.132 242.111252 0.167 243.081085 0.074 243.0858 0.069 243.090012 0.319 243.092865 0.234 243.104584 38.800999 243.116211 0.188 243.119278 0.245 243.123505 0.088 244.075668 0.075 244.112503 6.258 245.120422 0.569 246.12825 1.19 247.135986 1.41 249.057495 0.218 250.042191 0.224 250.065445 0.207 250.966965 0.401 251.049942 1.401 251.073334 1.213 252.0578 4.427 252.081131 2.229 253.065659 2.812 253.088943 1.491 254.073441 0.107 254.096771 0.381 255.104675 0.227 256.112427 9.605 257.120209 3.676 258.097412 0.143 258.107574 0.093 258.112061 0.335 258.115234 0.332 258.128052 48.085999 258.1409 0.231 258.144104 0.328 258.148743 0.131 259.072571 0.272 259.110687 0.517 259.115082 0.249 259.119598 0.663 259.122955 0.444 259.135864 100.0 259.148529 0.579 259.151917 0.615 259.156708 0.205 259.161255 0.173 262.04184 0.103 264.057983 0.519 265.065704 0.256 266.073578 3.022 267.08136 8.343 267.114563 0.141 268.089203 0.28 275.05014 0.086 276.058044 0.171 277.065979 0.643 278.073853 1.765 279.081543 7.492 279.090607 0.068 280.089447 3.712 281.097229 0.922 282.086761 0.141 282.097321 0.116 282.105011 22.236 290.073608 0.085 292.089508 1.52 293.096985 0.13 294.07608 0.188 294.085266 0.204 294.088928 0.091 294.097504 0.168 294.105133 26.632999 294.120361 0.141 294.124146 0.16 311.098236 0.164 311.132385 18.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010143023 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143023 SCANS=13299 44.049538 0.375 61.010654 1.049 62.018387 1.23 74.930763 1.581 76.927788 4.174 79.021057 0.909 80.049339 0.785 82.065056 1.613 93.057259 1.038 118.064796 0.36 130.065628 0.565 149.712433 0.757 149.720596 0.507 154.941864 1.118 163.959641 0.467 165.069916 0.377 170.955948 0.725 172.952576 3.023 173.522308 0.468 173.527069 0.39 188.966934 0.336 190.963303 1.306 191.954819 0.401 193.088547 0.547 209.965393 1.341 214.042496 1.616 217.089478 0.58 218.097076 1.461 219.10463 0.51 227.975983 0.384 228.058044 1.271 229.065109 0.651 230.073303 0.422 230.097183 2.204 231.104797 4.56 232.112671 3.301 232.956711 0.992 233.119629 0.453 238.041641 0.408 242.097717 0.484 243.104889 9.24 244.112717 8.176 245.120438 1.389 246.128494 1.925 247.136139 1.588 250.966965 1.085 252.057983 4.526 253.065811 5.013 256.113281 1.368 257.120544 1.498 258.097412 0.387 258.128296 44.466 259.072571 0.736 259.110687 1.399 259.136292 100.0 264.059052 0.777 265.065765 0.693 266.073853 5.767 267.081757 11.406 267.114563 0.381 268.089203 0.757 277.066467 1.285 278.074341 3.899 279.08194 8.761 280.089844 4.125 281.097565 1.188 282.105499 23.438 292.089752 3.599 294.07608 0.509 294.105743 31.679001 311.098236 0.443 311.132385 50.637001 END IONS BEGIN IONS TITLE=CCMSLIB00010143024 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143024 SCANS=13300 44.049538 0.843 61.010654 2.358 62.018421 2.767 74.930763 3.556 76.927788 9.387 79.02108 1.844 80.049339 1.766 82.065033 3.628 93.057259 2.335 118.064796 0.81 130.065628 1.271 154.941956 0.84 163.959641 1.051 165.069916 0.848 172.952484 1.927 173.521988 1.053 193.088547 1.231 214.042496 3.633 217.089478 1.305 218.097076 3.286 219.10463 1.147 228.057739 2.859 229.065109 1.465 230.097183 4.956 231.104797 10.254 232.112671 7.424 233.119629 1.018 238.041641 0.917 242.097717 1.088 243.104889 20.778999 244.112717 18.386 245.120438 3.124 246.128494 4.329 247.136139 3.572 252.057983 10.18 253.065811 11.275 256.113281 3.076 257.120544 3.369 258.128235 100.0 259.136169 88.740997 264.059052 1.748 265.065765 1.558 266.073853 12.97 267.081726 25.652 267.114563 0.856 277.066467 2.89 278.074341 8.768 279.08194 19.702 280.08963 9.277 281.097107 1.619 282.105286 8.307 292.08963 8.094 294.10556 4.555 END IONS BEGIN IONS TITLE=CCMSLIB00010143025 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143025 SCANS=13301 62.018322 0.668 79.021019 0.909 82.065063 0.71 154.941772 1.118 170.955887 0.725 172.952545 3.023 173.522629 0.457 190.96347 0.816 209.965225 0.533 228.05864 0.637 230.073303 0.422 243.104858 0.43 258.097412 0.387 258.128448 7.293 259.072235 0.736 259.110687 1.399 259.13623 100.0 267.081818 2.253 268.08963 0.757 279.082031 3.935 280.090668 1.011 281.097839 1.188 282.105438 23.438 292.090149 0.967 294.075531 0.509 294.105652 31.679001 311.132202 10.581 END IONS BEGIN IONS TITLE=CCMSLIB00010143026 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143026 SCANS=13302 79.021088 1.102 82.065125 0.895 149.712433 1.155 149.720596 0.773 154.942154 0.462 170.956024 0.777 172.952728 2.07 173.527069 0.595 188.966934 0.513 190.963211 1.991 191.954819 0.612 209.965469 2.045 227.975983 0.586 232.956711 1.512 250.966965 1.654 258.128723 7.612 259.07309 0.725 259.136444 100.0 267.082123 0.503 268.088379 0.57 279.081818 1.141 282.105682 17.054001 294.076935 0.479 294.105865 32.681999 311.098236 0.675 311.132416 77.209 END IONS BEGIN IONS TITLE=CCMSLIB00010143027 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143027 SCANS=13303 44.049538 0.843 61.010654 2.358 62.018421 2.767 74.93084 3.556 76.927856 9.387 79.02108 1.844 80.049339 1.766 82.065079 3.628 93.057259 2.335 118.064796 0.81 130.065628 1.271 154.941956 0.84 163.959641 1.051 165.069916 0.848 172.952484 1.927 173.521988 1.053 193.088547 1.231 214.042496 3.633 217.089478 1.305 218.097076 3.286 219.10463 1.147 228.057739 2.859 229.065109 1.465 230.097183 4.956 231.104889 10.254 232.112701 7.424 233.119629 1.018 238.041641 0.917 242.097717 1.088 243.104919 20.778999 244.112732 18.386 245.120438 3.124 246.128494 4.329 247.136139 3.572 252.057983 10.18 253.065857 11.275 256.113281 3.076 257.120544 3.369 258.128265 100.0 259.1362 88.740997 264.059052 1.748 265.065765 1.558 266.073975 12.97 267.081757 25.652 267.114563 0.856 277.066467 2.89 278.074341 8.768 279.08197 19.702 280.089661 9.277 281.097107 1.619 282.105408 8.307 292.089661 8.094 294.10556 4.555 END IONS BEGIN IONS TITLE=CCMSLIB00010143028 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143028 SCANS=13304 62.018322 0.668 79.021019 0.909 82.065063 0.71 154.941895 1.118 170.955887 0.725 172.952606 3.023 190.96347 0.816 209.965225 0.533 228.05864 0.637 230.073303 0.422 243.104858 0.43 258.097412 0.387 258.12854 7.293 259.072235 0.736 259.110687 1.399 259.136322 100.0 267.081818 2.253 268.08963 0.757 279.082184 3.935 280.090668 1.011 281.097839 1.188 282.10553 23.438 292.090149 0.967 294.075531 0.509 294.105743 31.679001 311.132294 10.581 END IONS BEGIN IONS TITLE=CCMSLIB00010143029 PEPMASS=311.131 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=MCE-DRUG NAME=Desloratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143029 SCANS=13305 79.021088 1.102 82.065125 0.895 149.720596 0.773 154.942154 0.462 170.956024 0.777 172.952576 2.07 173.527069 0.595 188.966934 0.513 190.963165 1.991 191.954819 0.612 209.965469 2.045 227.975983 0.586 232.956711 1.512 250.967422 1.654 258.128876 7.612 259.07309 0.725 259.136475 100.0 267.082123 0.503 268.088379 0.57 279.081818 1.141 282.105682 17.054001 294.076935 0.479 294.105927 32.681999 311.098236 0.675 311.132477 77.209 END IONS BEGIN IONS TITLE=CCMSLIB00010143030 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143030 SCANS=13306 41.038673 1.826 41.238831 0.161 41.240978 0.23 42.033913 12.737 43.041725 0.196 43.054314 0.13 44.049545 6.096 53.038631 0.523 54.033875 0.086 55.041718 0.122 55.05426 15.434 55.056328 0.077 56.049519 0.576 57.057343 0.64 58.061817 0.05 58.065117 30.684999 58.067974 0.249 65.038589 0.093 67.054199 0.433 68.049477 3.821 69.057289 0.1 69.069862 0.322 70.065102 22.253 70.067383 0.21 72.080795 0.122 79.054245 0.133 80.049469 0.068 81.057266 0.062 81.069893 0.18 82.065132 0.645 83.072952 0.693 83.085503 0.554 84.080757 2.893 93.069962 0.064 94.065125 0.057 95.085411 0.269 96.080765 0.559 97.088593 0.147 97.101257 0.042 98.088493 0.052 98.092583 0.166 98.096313 55.681999 98.099342 0.928 98.103035 0.483 98.107681 0.603 98.110977 0.35 98.115532 0.168 110.096443 0.168 111.104424 0.068 126.115288 0.164 126.118362 0.091 126.1222 0.41 126.124649 0.066 126.127625 100.0 126.132965 1.018 126.137154 0.603 126.139473 0.105 126.143997 0.652 126.148834 0.438 126.155418 0.199 134.978455 0.133 139.054321 0.224 149.701904 0.086 149.710526 0.111 149.716034 0.244 149.718277 0.096 149.722443 0.149 149.731079 0.063 166.065384 0.255 167.073135 1.041 173.516052 0.097 173.520203 0.131 173.522888 0.219 173.525711 0.132 173.527496 0.132 173.531738 0.099 177.057358 0.085 178.065262 0.189 179.07312 0.815 199.045135 0.331 209.029602 0.099 210.037659 0.382 211.045395 1.211 212.05307 0.195 225.061142 0.16 226.068954 1.524 242.00946 0.096 243.017609 0.544 245.032593 0.2 258.040802 2.502 371.161316 11.423 END IONS BEGIN IONS TITLE=CCMSLIB00010143031 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143031 SCANS=13307 41.238831 0.352 41.240978 0.503 42.033867 0.721 44.049438 1.98 55.054127 2.991 58.064999 21.167999 58.068386 0.544 67.054085 0.452 69.069794 0.363 70.064949 9.493 83.085411 0.542 84.080627 1.471 95.085274 0.552 96.080643 0.444 98.096169 92.302002 98.103165 1.056 98.107681 1.319 98.110977 0.764 98.115532 0.367 126.115524 0.359 126.127403 100.0 126.137344 1.318 126.144104 1.425 126.148834 0.958 126.155418 0.436 134.978455 0.291 173.516052 0.211 173.520203 0.287 173.523026 0.478 173.527496 0.288 173.531738 0.217 179.073273 0.439 210.038025 0.465 211.045639 1.666 212.053055 0.427 225.061401 0.349 226.069183 3.332 243.017746 1.189 245.032593 0.438 258.040985 2.585 371.161316 24.976 END IONS BEGIN IONS TITLE=CCMSLIB00010143032 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143032 SCANS=13308 42.033867 0.781 44.049438 2.145 55.054127 3.241 58.065006 22.933001 58.068386 0.589 67.054085 0.489 69.069794 0.393 70.064957 10.285 83.085411 0.588 84.080627 1.594 95.085274 0.598 96.080643 0.481 98.096275 100.0 98.102936 1.144 98.107849 1.429 98.111 0.828 98.115791 0.398 126.12764 48.32 126.136162 0.825 134.978455 0.315 173.520203 0.31 173.523026 0.518 179.073273 0.475 210.038025 0.503 211.045639 1.805 212.053055 0.462 225.061401 0.378 226.069183 3.61 243.017746 1.288 245.032593 0.474 258.041382 1.845 END IONS BEGIN IONS TITLE=CCMSLIB00010143033 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143033 SCANS=13309 58.064877 1.745 70.064774 0.532 98.096062 58.278 98.103378 1.052 98.107552 1.135 98.110939 0.527 98.115189 0.284 126.115524 0.359 126.127357 100.0 126.137848 1.318 126.144096 1.425 126.148766 0.958 126.155418 0.436 173.516052 0.211 173.531738 0.217 258.040741 2.585 371.161499 7.134 END IONS BEGIN IONS TITLE=CCMSLIB00010143034 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143034 SCANS=13310 41.238831 0.701 41.240978 1.001 98.096001 37.477001 98.103203 0.762 98.107491 0.743 126.127281 100.0 126.137741 1.171 126.144112 1.617 126.148987 0.962 173.527496 0.574 258.040771 1.411 371.161255 49.676998 END IONS BEGIN IONS TITLE=CCMSLIB00010143035 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143035 SCANS=13311 42.03389 0.781 44.04945 2.145 55.054142 3.241 58.065022 22.933001 58.068386 0.589 58.070087 0.459 67.054085 0.489 69.069778 0.393 70.06498 10.285 83.085411 0.588 84.08065 1.594 95.085335 0.598 96.08065 0.481 98.096298 100.0 98.102951 1.144 98.107849 1.429 98.110939 0.828 98.115791 0.398 126.12767 48.32 126.136215 0.825 134.978455 0.315 173.520203 0.31 179.073074 0.475 210.038025 0.503 211.045609 1.805 212.053055 0.462 225.061478 0.378 226.069199 3.61 243.017807 1.288 245.032593 0.474 258.041321 1.845 END IONS BEGIN IONS TITLE=CCMSLIB00010143036 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143036 SCANS=13312 58.064899 1.745 70.064819 0.532 98.096085 58.278 98.103485 1.052 98.107574 1.135 98.110939 0.527 98.115189 0.284 126.115524 0.359 126.127388 100.0 126.137955 1.318 126.144112 1.425 126.148788 0.958 126.155418 0.436 173.531296 0.217 258.040833 2.585 371.16156 7.134 END IONS BEGIN IONS TITLE=CCMSLIB00010143037 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=thioridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143037 SCANS=13313 41.238831 0.701 41.240997 1.001 98.096024 37.477001 98.103226 0.762 98.107491 0.743 126.127312 100.0 126.137741 1.171 126.144112 1.617 126.148987 0.962 173.527496 0.574 258.04071 1.411 371.161316 49.676998 END IONS BEGIN IONS TITLE=CCMSLIB00010143038 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143038 SCANS=13314 42.033916 1.081 51.022987 2.217 53.038628 0.812 55.054218 1.29 59.049095 9.011 63.022964 3.093 65.038628 5.318 74.015114 2.107 75.022995 3.062 76.0308 2.325 77.038628 5.637 78.033859 1.822 78.046463 2.219 79.054321 0.915 80.049538 3.734 85.064735 2.29 87.02298 4.385 89.038605 3.171 91.054237 4.748 92.049599 1.445 93.069748 1.78 94.065216 1.598 95.049217 4.85 98.015167 3.349 99.02301 2.809 100.03083 1.458 102.046455 4.4 103.054291 2.054 106.065216 14.376 107.073021 23.155001 108.056915 1.176 109.06459 3.136 110.015259 1.281 111.02301 3.23 113.038651 2.876 115.054291 6.705 118.065331 0.846 119.04924 1.321 119.072937 0.834 122.015213 1.337 122.060097 2.307 123.022881 1.157 123.068069 1.171 123.080399 1.716 124.030922 1.049 125.038696 3.068 126.046478 10.801 126.055069 1.566 126.090919 2.013 127.054306 3.517 128.049515 1.208 128.062073 1.628 129.044891 0.852 129.069946 1.081 135.067993 3.17 137.038666 2.955 138.046585 1.02 139.054321 15.871 140.049606 5.115 140.06221 1.354 140.070755 3.588 141.057419 4.985 141.069977 5.664 142.065353 2.083 145.064926 2.436 149.038742 1.964 149.05986 4.418 149.704575 1.172 149.713211 3.129 149.715897 4.645 149.725693 1.601 149.732895 0.806 150.046539 23.767 150.0914 82.998001 151.054337 8.348 152.049606 1.948 152.062149 43.492001 153.05748 5.178 153.069946 4.635 154.065201 15.527 155.060455 1.281 155.07312 2.848 159.044174 2.179 164.049561 1.032 164.062149 1.654 165.057373 0.868 165.069992 31.860001 166.065247 4.136 166.077789 2.004 167.049454 1.091 167.07312 21.041 167.085663 2.08 168.080948 28.899 169.052383 0.994 169.064941 1.903 169.08876 7.244 170.060226 2.126 170.096573 5.882 171.044205 1.078 172.03952 2.234 172.052124 1.82 173.047333 6.588 173.059708 1.57 173.515839 2.327 173.51973 3.105 173.524078 3.601 173.526566 1.486 173.530991 2.219 173.533859 1.753 174.055176 1.253 176.070755 4.869 177.057373 1.056 177.070068 1.709 178.065216 2.595 178.07785 12.496 179.07312 1.997 179.085709 9.45 180.057129 2.262 180.080978 3.832 180.09346 5.783 181.052307 1.243 181.064941 3.06 181.088852 1.189 182.060333 4.853 182.072739 1.53 182.096573 2.627 183.068054 8.494 185.059875 1.434 187.063034 1.701 189.070053 4.859 190.065338 1.09 190.07785 5.13 191.073059 6.42 191.085648 17.212 192.080917 12.145 192.093445 10.155 193.065002 6.231 193.088806 8.945 193.101334 4.298 194.060226 1.389 194.072845 0.96 194.096588 12.54 195.067978 1.302 195.080551 8.1 195.104675 1.081 196.075836 7.338 196.112244 1.262 197.059814 1.12 197.08374 2.02 198.055084 10.375 198.067902 1.33 198.091492 4.67 199.062851 9.19 199.075516 1.05 200.07077 1.624 202.078003 1.465 203.085617 1.147 204.081207 1.625 205.06517 0.844 206.060287 0.857 206.096741 2.592 207.068146 3.671 207.080658 12.671 207.104614 1.844 208.076111 1.783 208.088516 11.252 208.112381 10.81 209.059875 4.142 209.084198 1.052 210.091522 2.823 211.063065 31.261 211.075851 1.35 212.070816 8.204 213.078659 1.506 214.086182 1.057 215.070526 1.907 219.080719 4.014 220.076035 5.001 220.088516 4.462 221.059891 1.8 221.083786 2.044 221.096359 2.212 222.055038 1.166 222.067688 1.314 222.091614 12.235 223.063049 2.659 223.075592 5.401 223.099396 2.292 223.111954 27.202 224.070892 6.337 224.107239 2.087 225.07872 1.53 226.050369 0.847 226.086533 96.161003 226.122757 2.363 227.057968 7.293 227.070908 0.793 227.09433 100.0 227.107513 0.943 228.065933 1.858 228.102142 5.403 229.085403 1.588 229.10994 3.451 230.118103 0.787 235.063141 1.705 235.075546 3.682 236.070847 1.614 236.083405 6.757 236.107498 4.459 237.05481 1.496 237.078613 1.392 237.091278 2.068 238.086517 3.641 238.122971 4.747 239.094116 1.787 240.078323 1.56 240.102234 23.094999 242.081451 2.503 248.070663 1.74 249.091095 1.133 250.086487 23.893 250.098984 6.866 251.070099 0.743 251.09436 30.570999 251.106827 91.353996 252.078384 3.881 252.102097 29.792999 253.086014 2.581 253.109833 3.615 254.081421 0.944 254.117661 2.933 264.102203 2.328 266.094208 1.302 266.117889 57.598999 267.125702 23.705 268.09729 4.697 268.133118 1.539 270.11322 2.292 281.118683 1.671 282.112671 2.724 283.120819 2.312 284.12854 6.24 298.144135 53.768002 298.182587 1.598 316.154633 1.75 546.269653 17.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010143039 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143039 SCANS=13315 59.048992 7.45 85.064728 3.81 93.069748 3.97 109.064514 6.996 123.080437 3.828 126.090919 4.491 150.091187 28.601999 173.059708 3.502 173.515839 5.192 173.51973 6.927 173.52327 8.033 173.530991 4.95 173.533859 3.91 176.070755 10.862 191.085632 4.974 208.112503 5.242 215.070526 4.255 223.075729 7.681 223.111893 4.682 226.086716 15.725 227.094284 23.08 229.085403 3.542 229.10994 7.699 236.10817 4.999 238.086548 4.944 240.078323 3.48 240.102524 25.368999 242.081558 5.584 251.106354 15.588 253.085922 5.757 253.109863 4.94 266.118073 27.134001 267.126068 12.573 268.097626 6.667 268.132721 3.433 270.113464 5.114 281.118683 3.729 283.121063 5.158 284.12854 13.921 298.144287 100.0 298.182587 3.564 316.154633 3.904 546.269653 38.039001 END IONS BEGIN IONS TITLE=CCMSLIB00010143040 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143040 SCANS=13316 59.048992 26.047001 85.064728 13.321 93.069748 13.881 109.064583 24.459 150.091324 100.0 173.51506 14.206 173.530991 17.306 173.53331 13.671 176.071075 33.263 191.085632 17.392 208.112503 18.326 223.075699 26.854 223.111908 16.368 226.08696 54.98 227.094559 75.649002 229.110336 26.917 236.108475 17.478001 238.086548 17.285 240.1026 88.696999 242.081558 19.521999 251.106079 29.475 253.109863 17.271999 266.118439 84.925003 267.126312 43.958 268.097626 23.309 270.114655 13.331 284.12912 24.084 298.144775 73.466003 END IONS BEGIN IONS TITLE=CCMSLIB00010143041 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143041 SCANS=13317 173.51973 11.944 173.523956 12.235 298.144226 100.0 546.269653 65.594002 END IONS BEGIN IONS TITLE=CCMSLIB00010143042 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143042 SCANS=13318 109.064407 5.217 123.080437 3.828 126.090919 4.491 150.091003 23.367001 173.059708 3.502 173.516434 5.192 173.522659 8.033 173.534424 3.737 176.07048 10.862 215.070526 4.255 223.07576 6.03 223.111893 4.216 226.086441 14.385 227.09404 23.08 229.085403 3.542 229.109207 4.201 236.107864 4.789 240.078323 3.48 240.102325 10.87 251.106506 15.588 253.085922 5.757 266.117767 27.134001 267.125793 11.869 268.132721 3.433 270.112549 5.114 281.118683 3.729 283.121063 5.158 284.128235 13.921 298.144226 100.0 298.182587 3.564 316.154633 3.904 END IONS BEGIN IONS TITLE=CCMSLIB00010143043 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143043 SCANS=13319 59.04895 26.047001 85.064728 13.321 93.069748 13.881 109.064667 24.459 150.091354 100.0 173.530991 17.306 176.07103 33.263 191.085632 17.392 208.112122 18.326 223.075623 26.854 223.111404 16.368 226.086929 54.98 227.094574 75.649002 229.110825 26.917 236.108475 17.478001 238.086548 17.285 240.102509 88.696999 242.082077 19.521999 251.10614 29.475 253.109863 17.271999 266.118561 84.925003 267.126312 43.958 268.09729 23.309 270.114929 13.331 284.12915 23.836 298.144623 73.466003 END IONS BEGIN IONS TITLE=CCMSLIB00010143044 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143044 SCANS=13320 173.523956 12.235 298.143829 100.0 546.269348 65.594002 END IONS BEGIN IONS TITLE=CCMSLIB00010143045 PEPMASS=546.27 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=MCE-DRUG NAME=homoharringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 INCHIAUX=HYFHYPWGAURHIV-JFIAXGOJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143045 SCANS=13321 109.064323 5.217 123.080437 3.828 126.091232 4.349 150.091095 23.367001 173.059708 3.502 173.522659 8.033 176.070343 10.862 215.070526 4.255 223.075928 6.03 223.111893 4.216 226.086609 14.385 227.093964 23.08 229.085403 3.542 229.109207 4.201 236.107864 4.789 240.078323 3.48 240.102356 10.87 251.106552 15.588 253.085876 5.757 266.117828 27.134001 267.125519 11.869 268.132721 3.433 270.112549 5.114 281.118683 3.729 283.121063 5.158 284.128296 13.921 298.144226 100.0 316.15451 3.513 END IONS BEGIN IONS TITLE=CCMSLIB00010143046 PEPMASS=750.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SIMEPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c2c(cc1)c(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C1)cc(-c1nc(C(C)C)cs1)n2 INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 INCHIAUX=JTZZSQYMACOLNN-VDWJNHBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143046 SCANS=13322 44.049576 1.074 44.979424 1.422 58.99501 0.581 65.038536 3.051 67.054131 1.875 70.064987 1.065 77.038582 0.537 79.054092 1.193 80.049316 1.246 81.069969 0.375 84.080482 1.335 85.010674 2.396 91.0541 5.314 93.033363 3.267 93.069679 1.784 94.064987 1.135 95.049019 0.907 95.085434 1.252 98.096054 1.163 99.026344 0.57 108.08062 1.12 112.021538 0.518 117.069939 0.357 119.012787 0.366 119.085388 2.459 122.096443 0.427 124.111809 0.82 128.053009 0.631 134.096207 1.483 136.112 3.55 139.054153 0.378 145.052414 0.393 146.060089 1.237 147.079941 0.79 148.112137 0.303 149.707108 0.459 149.713379 0.518 149.715622 1.799 149.718246 0.809 149.72171 0.587 149.730484 0.406 150.046463 0.291 150.09137 0.351 150.127701 6.508 152.062119 0.446 152.070618 0.295 152.143524 0.272 154.065231 0.325 158.060196 0.737 162.05513 0.397 162.09166 0.601 167.154694 0.418 171.055405 0.826 173.513474 0.721 173.516693 1.18 173.52153 0.989 173.524109 1.847 173.526749 0.675 173.529007 1.543 173.53215 1.161 174.055206 0.287 178.122421 0.77 201.06604 0.98 215.081757 0.677 219.035309 0.429 225.066223 0.533 228.03537 0.422 229.043289 0.916 229.079636 0.52 230.050903 0.326 242.0513 0.422 243.058792 0.807 244.133072 0.296 255.058868 14.363 256.066681 4.168 257.0383 0.71 257.074707 0.838 258.046051 1.221 258.082336 0.738 259.180878 1.197 270.149475 0.388 271.090271 36.856998 272.06189 0.755 272.098145 18.933001 283.053955 0.409 284.061798 1.811 285.069641 22.263 287.175751 5.899 299.085236 25.822001 300.093201 20.063999 315.094818 0.724 315.09964 0.45 315.108002 1.018 315.116547 100.0 315.133728 0.471 315.13797 0.535 315.169464 6.703 END IONS BEGIN IONS TITLE=CCMSLIB00010143047 PEPMASS=750.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SIMEPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c2c(cc1)c(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C1)cc(-c1nc(C(C)C)cs1)n2 INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 INCHIAUX=JTZZSQYMACOLNN-VDWJNHBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143047 SCANS=13323 65.038254 2.824 67.053871 2.655 70.064774 1.508 79.053825 1.69 80.049034 1.458 84.080299 1.891 91.053833 7.527 93.033104 4.628 93.069473 2.527 94.064835 1.608 95.048744 1.285 95.08522 1.773 98.095856 1.647 108.080391 1.587 119.085098 3.483 124.111557 1.162 134.096054 2.101 136.111771 4.84 147.079575 1.12 149.719147 1.004 150.127441 5.076 162.09166 0.851 173.513474 1.022 173.516693 1.671 173.529007 2.186 173.53215 1.645 178.122238 1.091 259.180969 1.696 271.090302 2.737 272.098267 6.894 285.069611 3.413 287.175659 8.355 299.085205 4.746 300.093231 13.093 315.116547 100.0 315.168579 9.495 END IONS BEGIN IONS TITLE=CCMSLIB00010143048 PEPMASS=750.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SIMEPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c2c(cc1)c(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C1)cc(-c1nc(C(C)C)cs1)n2 INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 INCHIAUX=JTZZSQYMACOLNN-VDWJNHBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143048 SCANS=13324 65.038254 6.517 67.053871 6.127 70.064774 3.48 79.053825 3.899 80.049034 3.365 84.080299 4.363 91.053825 17.367001 93.033104 10.678 93.069473 5.831 94.064835 3.71 95.048744 2.966 95.08522 4.09 98.095856 3.801 108.080391 3.661 119.085144 8.037 124.111557 2.68 134.096054 4.848 136.111755 11.167 147.079575 2.583 150.127441 11.713 162.09166 1.964 173.529007 5.045 271.090302 6.315 272.098267 15.906 285.069611 7.875 299.085205 10.951 300.093231 30.209 315.116547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143049 PEPMASS=750.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SIMEPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c2c(cc1)c(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C1)cc(-c1nc(C(C)C)cs1)n2 INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 INCHIAUX=JTZZSQYMACOLNN-VDWJNHBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143049 SCANS=13325 91.053871 0.916 119.085045 2.62 136.111816 2.406 150.127426 4.504 173.516693 1.671 178.122238 1.091 259.180969 1.696 287.175659 8.355 315.116547 100.0 315.168549 9.495 END IONS BEGIN IONS TITLE=CCMSLIB00010143050 PEPMASS=750.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SIMEPREVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C)c2c(cc1)c(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C1)cc(-c1nc(C(C)C)cs1)n2 INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 INCHIAUX=JTZZSQYMACOLNN-VDWJNHBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143050 SCANS=13326 149.719147 1.895 173.513474 1.928 173.53215 3.104 287.175598 4.039 315.116516 100.0 315.16861 7.934 END IONS BEGIN IONS TITLE=CCMSLIB00010143051 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143051 SCANS=13327 41.038689 0.284 42.010159 0.015 42.033916 1.326 43.041676 0.093 44.047146 0.338 44.04948 44.587002 44.051796 1.303 44.054005 0.473 44.057018 0.126 44.979465 0.025 46.995132 0.017 50.015224 0.106 51.023022 2.22 52.018284 0.057 52.030872 1.27 53.013493 0.023 53.038651 6.898 53.041058 0.017 53.043156 0.083 54.033939 0.124 55.017975 0.017 55.041779 0.055 56.964821 1.431 60.48127 0.187 62.989941 0.477 63.997738 1.003 65.038635 1.208 66.046486 0.283 67.041748 0.275 67.054253 1.751 67.992996 0.294 68.02578 0.023 68.049561 0.051 68.982628 0.164 69.486504 1.211 74.975357 0.083 76.998268 2.947 77.003174 0.073 77.005798 0.047 77.038612 0.105 77.499809 0.049 77.987907 0.165 78.03389 1.923 78.035927 0.036 78.039513 0.037 78.491798 1.62 79.021217 0.259 79.041748 2.18 79.043823 0.036 79.054253 0.183 80.049538 0.081 80.994431 0.032 82.028831 0.033 86.003555 2.852 86.009956 0.036 86.012993 0.06 86.505196 0.047 86.993256 0.184 87.497169 0.593 87.92923 0.018 88.506233 0.063 90.483231 0.281 92.049576 0.21 93.057442 1.756 94.049545 0.021 94.054642 0.041 94.057236 0.268 94.061356 0.24 94.065132 100.0 94.067932 0.866 94.071564 1.99 94.075821 1.307 94.078911 0.93 94.083107 0.417 94.087006 0.212 94.091301 0.117 94.095032 0.071 95.008911 2.216 95.012413 0.026 95.03669 0.264 95.049217 0.424 95.510635 0.045 95.998566 0.071 96.010963 0.023 96.044456 7.371 96.047379 0.076 96.050873 0.119 96.055466 0.078 96.058792 0.072 96.502464 0.374 97.511543 0.071 97.995178 0.099 98.501343 0.015 98.984215 0.056 99.005157 0.037 99.488297 2.654 99.495491 0.048 99.989311 0.091 104.014198 0.481 105.044853 0.078 106.057182 0.016 106.060966 0.05 106.065239 12.532 106.068695 0.119 106.072784 0.214 106.078262 0.159 106.081741 0.101 106.086754 0.041 106.516945 0.131 107.000175 0.567 107.989807 0.071 108.493668 4.871 108.501083 0.072 108.994957 0.136 109.987114 0.025 110.060143 0.185 110.996826 0.053 116.005463 3.861 116.506859 0.173 117.498962 0.535 118.508514 0.047 120.001869 0.313 127.513535 0.188 137.107727 11.169 137.132416 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010143052 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143052 SCANS=13328 41.038601 0.11 42.033875 1.326 43.041676 0.093 44.047146 0.338 44.04948 44.587002 44.051796 1.303 44.054005 0.473 44.057018 0.126 51.022945 0.466 52.030933 0.035 53.038582 4.033 53.043156 0.083 54.034016 0.043 56.96479 1.431 60.48127 0.187 62.989864 0.338 63.9977 1.003 65.038567 0.542 67.041748 0.032 67.054192 1.697 67.992996 0.294 68.049599 0.035 68.982628 0.164 69.486504 1.211 74.975288 0.083 76.99826 2.947 77.003174 0.073 77.005798 0.047 77.038567 0.105 77.499809 0.049 77.987877 0.165 78.033852 1.583 78.039513 0.037 78.491791 1.62 79.021156 0.259 79.041794 0.201 79.054199 0.16 80.04953 0.076 80.994431 0.032 86.00354 2.852 86.009956 0.036 86.012993 0.06 86.505196 0.047 87.497124 0.147 88.506233 0.063 90.483231 0.281 92.049583 0.064 93.057442 1.12 94.057198 0.268 94.065086 100.0 94.071625 1.99 94.075851 1.307 94.078911 0.93 94.083191 0.417 94.087105 0.212 94.091301 0.117 94.095032 0.071 95.00882 0.527 95.036812 0.037 95.049164 0.424 96.044411 7.371 96.050873 0.119 96.055466 0.078 96.058792 0.072 97.511513 0.071 97.995178 0.099 98.984215 0.056 99.488297 2.654 99.495491 0.048 99.989311 0.091 105.044876 0.078 106.065262 12.532 106.072784 0.214 106.078262 0.159 106.081741 0.101 106.086754 0.041 107.000175 0.567 107.989807 0.071 108.493675 4.871 108.501083 0.072 108.994957 0.136 110.060143 0.185 110.996826 0.053 116.005463 3.861 116.506859 0.173 117.498985 0.535 118.508514 0.047 120.001869 0.313 127.513535 0.188 137.107727 11.169 137.132416 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010143053 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143053 SCANS=13329 41.038601 0.24 42.033867 2.886 43.041698 0.202 44.047161 0.736 44.049477 97.029999 44.051754 2.154 44.052925 2.153 44.053989 1.029 44.055286 0.42 44.056622 0.274 51.022945 1.015 52.030933 0.077 53.038578 8.777 53.041672 0.115 53.043156 0.181 53.044476 0.089 54.034016 0.093 56.96479 3.114 60.48127 0.407 62.989864 0.737 63.9977 2.183 65.038567 1.179 67.041748 0.07 67.054192 3.694 67.993004 0.555 68.049599 0.077 68.982628 0.357 69.486504 2.635 74.975342 0.181 76.998268 5.612 77.003044 0.096 77.038567 0.229 77.987877 0.359 78.033829 3.446 78.039513 0.08 78.491791 3.525 79.021172 0.564 79.041702 0.437 79.054199 0.348 80.04953 0.165 80.994431 0.069 86.003548 5.909 86.010162 0.078 86.505089 0.099 87.497124 0.32 88.506233 0.113 92.049583 0.138 93.057396 2.436 94.06514 100.0 94.071465 1.758 94.076057 1.259 94.07901 0.939 94.083145 0.424 94.087334 0.233 95.008858 0.377 95.036812 0.08 95.049164 0.922 96.044411 16.041 96.050873 0.26 96.055466 0.17 96.058792 0.158 97.511467 0.143 105.044876 0.169 106.065254 7.646 106.072411 0.107 110.060143 0.403 END IONS BEGIN IONS TITLE=CCMSLIB00010143054 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143054 SCANS=13330 42.033855 0.435 43.041626 0.052 44.047131 0.373 44.049461 39.866001 44.051796 1.475 44.052845 0.98 44.054012 0.356 44.055294 0.221 44.056614 0.065 44.057865 0.067 53.038597 0.141 56.964771 0.316 63.9977 0.058 67.054115 0.071 67.992989 0.333 69.486435 0.078 74.97522 0.081 76.998238 3.335 77.00325 0.082 77.005798 0.053 77.499809 0.056 78.033974 0.054 78.491745 0.065 79.021141 0.293 79.041962 0.048 86.003494 3.228 86.009743 0.039 86.012993 0.068 86.505295 0.054 88.506241 0.072 90.483101 0.318 93.057632 0.107 94.065018 100.0 94.071777 2.252 94.07563 1.479 94.078766 0.975 94.083168 0.472 94.086914 0.181 94.091125 0.133 94.095085 0.078 95.00872 0.183 96.044357 0.45 97.511482 0.08 97.994934 0.112 98.984215 0.063 99.488281 3.004 99.495491 0.054 99.989311 0.103 106.065201 11.27 106.073029 0.221 106.078163 0.154 106.08152 0.091 106.086754 0.047 107.000069 0.641 108.493614 2.514 108.994835 0.064 110.996536 0.06 116.005371 0.249 137.107635 1.481 END IONS BEGIN IONS TITLE=CCMSLIB00010143055 PEPMASS=137.107 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=MCE-DRUG NAME=betahistine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCc1ccccn1 INCHI=InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 INCHIAUX=UUQMNUMQCIQDMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143055 SCANS=13331 42.03392 0.295 44.049519 19.132999 44.051888 0.465 44.052975 0.46 44.054035 0.198 44.055328 0.09 53.038887 0.043 56.964874 0.075 76.998734 0.134 78.034424 0.044 79.021156 0.081 79.042038 0.043 86.003639 0.921 90.483681 0.083 93.057892 0.077 94.057198 0.268 94.065132 100.0 94.071533 1.922 94.075989 1.305 94.079002 0.93 94.083244 0.404 94.087128 0.212 94.091492 0.112 94.094978 0.071 95.008842 0.527 96.044365 0.075 97.511612 0.058 97.995445 0.089 99.488441 0.248 106.065308 12.532 106.072655 0.214 106.078354 0.159 106.081924 0.101 107.00032 0.402 107.989807 0.071 108.493698 4.871 108.501083 0.072 108.995003 0.136 110.997131 0.051 116.00547 3.861 116.506859 0.173 117.498985 0.535 118.508514 0.047 120.001869 0.313 127.513535 0.188 137.107742 11.169 137.132416 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010143056 PEPMASS=180.021 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=MCE-DRUG NAME=5-CHLORO-8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c2ncccc2c(Cl)cc1 INCHI=InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H INCHIAUX=CTQMJYWDVABFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143056 SCANS=13332 45.003841 0.17 45.00631 0.233 50.015202 1.752 51.023022 0.955 52.018238 0.086 52.030834 0.441 54.010128 0.094 54.04649 0.332 55.017982 0.093 61.007339 0.137 62.015171 1.301 63.022984 7.686 64.018295 0.064 64.030815 1.552 65.038643 0.166 66.046455 0.574 67.04171 0.192 74.015144 4.062 75.010406 0.528 75.022964 0.849 76.018227 0.356 76.030807 1.178 77.002213 0.293 77.026039 0.193 77.038666 0.103 78.03389 0.513 79.054291 0.074 87.02301 0.257 88.018234 0.181 88.03083 0.104 89.038628 27.066999 89.04113 0.388 90.010063 0.094 90.033913 0.134 90.046463 17.686001 90.049049 0.187 91.041756 0.138 92.049591 0.06 95.049263 0.098 96.044449 0.586 98.015175 1.753 99.010422 1.095 99.022995 1.54 100.018234 1.604 100.030823 1.933 101.003281 0.327 101.026085 0.457 102.00631 0.21 108.057152 0.086 108.984001 0.077 115.041794 0.079 116.049576 2.701 117.049675 0.136 117.052391 0.31 117.057373 61.166 117.059494 0.129 117.061775 0.536 117.064919 0.468 117.076569 0.259 118.028839 0.143 118.041443 0.179 125.015182 0.156 126.03392 2.447 127.041733 15.566 127.043991 0.135 127.047264 0.101 127.053017 0.144 134.060135 0.486 134.999603 0.236 144.044571 7.816 144.047058 0.101 145.025391 0.155 145.045517 0.192 145.052368 42.216999 145.055908 0.078 145.059082 0.286 145.061249 0.088 145.079208 0.248 149.715622 0.159 149.717453 0.105 151.018478 0.37 152.026337 0.47 153.010544 0.129 154.0401 2.048 162.010757 5.682 163.005997 0.318 173.531815 0.122 179.01384 0.441 179.952286 0.115 179.983627 0.645 180.002533 0.155 180.021469 100.0 180.050903 0.675 180.058548 0.733 180.069443 0.266 180.08049 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010143057 PEPMASS=180.021 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=MCE-DRUG NAME=5-CHLORO-8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c2ncccc2c(Cl)cc1 INCHI=InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H INCHIAUX=CTQMJYWDVABFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143057 SCANS=13333 45.003841 0.17 45.00631 0.233 75.02282 0.439 77.002113 0.249 89.038513 1.35 90.046333 1.004 99.022842 0.332 100.018143 0.393 101.003281 0.327 102.00631 0.21 116.049515 2.254 117.057281 31.205 117.06546 0.468 117.076569 0.259 125.015182 0.156 126.033882 2.447 127.041679 7.656 127.053017 0.144 134.060104 0.486 134.999512 0.236 144.04451 5.091 145.025391 0.155 145.052338 24.912001 145.079208 0.248 151.018509 0.37 152.026337 0.47 153.010696 0.129 154.040085 2.048 162.010788 5.433 163.005981 0.318 173.531815 0.122 179.01384 0.441 179.952286 0.115 179.983627 0.645 180.002533 0.155 180.021469 100.0 180.050903 0.675 180.058548 0.733 180.069443 0.266 180.08049 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010143058 PEPMASS=180.021 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=MCE-DRUG NAME=5-CHLORO-8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c2ncccc2c(Cl)cc1 INCHI=InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H INCHIAUX=CTQMJYWDVABFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143058 SCANS=13334 75.02282 1.407 77.002113 0.798 89.038513 4.327 90.046333 3.218 99.022842 1.065 100.018143 1.259 116.049515 7.223 117.057281 100.0 117.06546 1.5 117.076569 0.831 125.015182 0.5 126.033882 7.843 127.041679 24.535 127.053017 0.46 134.060104 1.557 134.999512 0.756 144.04451 16.316 145.025391 0.498 145.052322 79.834 145.079208 0.795 151.018509 1.186 152.026337 1.507 153.010696 0.413 154.040085 6.564 162.010788 17.412001 163.005981 1.02 173.531815 0.392 179.01384 1.414 180.002533 0.495 180.021515 38.903 END IONS BEGIN IONS TITLE=CCMSLIB00010143059 PEPMASS=180.021 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=MCE-DRUG NAME=5-CHLORO-8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c2ncccc2c(Cl)cc1 INCHI=InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H INCHIAUX=CTQMJYWDVABFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143059 SCANS=13335 45.003841 0.17 45.00631 0.233 101.003281 0.327 102.00631 0.21 145.052475 0.635 179.952286 0.115 179.983627 0.645 180.021469 100.0 180.050903 0.675 180.058548 0.733 180.069443 0.266 180.08049 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010143060 PEPMASS=180.021 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=MCE-DRUG NAME=5-CHLORO-8-HYDROXYQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c2ncccc2c(Cl)cc1 INCHI=InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H INCHIAUX=CTQMJYWDVABFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143060 SCANS=13336 75.022797 1.407 77.002136 0.798 89.038521 4.327 90.046356 3.218 99.022873 0.855 100.018166 1.259 116.049538 7.137 117.057289 100.0 117.065491 1.5 117.076805 0.808 125.015274 0.5 126.033905 7.436 127.041687 24.274 127.053017 0.46 134.060181 1.358 134.999481 0.546 144.044525 15.911 145.025406 0.498 145.052353 79.375 145.079117 0.576 151.0186 1.186 152.026291 1.507 154.040085 6.564 162.010834 16.927 163.006027 0.839 179.013611 1.151 180.002533 0.495 180.02153 38.903 END IONS BEGIN IONS TITLE=CCMSLIB00010143061 PEPMASS=262.087 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=MCE-DRUG NAME=flumequine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=3 SPECTRUMID=CCMSLIB00010143061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143061 SCANS=13337 43.508411 0.042 50.015217 0.056 51.023006 0.76 52.01825 0.051 53.002209 2.424 55.054176 0.218 59.510887 0.101 59.514496 0.109 59.94051 0.08 61.007347 0.039 61.010754 0.132 62.015133 0.128 63.02298 0.185 65.038589 0.065 65.519318 0.166 65.523773 0.218 74.015137 0.17 75.022957 1.877 76.018211 0.23 77.00222 0.939 79.021156 0.265 81.016968 0.157 87.022964 0.195 89.002182 0.042 89.038605 0.95 90.010048 0.066 93.013573 0.222 93.033562 0.041 94.021431 0.053 95.02919 0.116 95.049225 0.053 96.03672 0.118 98.015167 1.867 99.010414 0.701 99.022995 3.05 100.018227 2.887 102.033821 0.256 107.029076 0.113 109.044838 0.727 113.039772 0.315 116.049538 1.618 118.028801 0.274 119.029251 0.552 119.049438 0.049 120.02449 0.362 120.036896 0.227 122.040154 0.261 123.035408 0.221 126.03392 3.429 129.069992 0.119 131.029343 0.053 133.044861 0.369 134.060242 0.06 135.04776 0.197 137.039886 0.237 137.954773 0.089 138.035126 0.142 144.044525 4.9 144.05455 0.082 144.058075 0.086 145.032394 0.158 146.033371 0.064 146.040176 15.532 146.067245 0.134 147.035431 0.953 147.04808 1.531 148.055878 0.884 148.068848 0.102 149.712585 0.058 149.714951 0.186 149.718216 0.122 150.035721 0.108 154.028931 0.121 154.040085 9.2 154.050827 0.186 154.065186 0.052 158.040131 0.179 159.048065 0.456 160.055817 0.169 161.063736 0.532 164.050903 1.752 172.056152 0.518 173.063873 0.286 173.521973 0.07 173.524719 0.094 174.026306 0.133 174.035294 25.254999 174.044159 0.123 174.070892 0.216 175.042877 0.152 176.05098 0.611 176.087494 1.35 178.030075 0.208 187.043228 0.19 188.050964 0.254 192.045914 4.706 193.966064 0.116 194.971268 0.131 199.955368 0.166 200.051422 0.475 200.087616 0.784 201.059067 0.348 201.951767 0.157 202.030411 7.538 202.032639 0.115 215.061859 0.085 216.082657 0.407 219.990753 0.167 220.000931 0.127 220.035995 0.061 220.041 24.415001 220.053314 0.052 220.081161 0.141 220.091324 0.175 221.048874 0.618 230.058319 0.093 232.041428 0.175 233.049332 0.107 234.056976 0.4 237.994995 0.374 238.006454 0.305 238.036865 0.058 238.045807 0.077 238.05162 53.144001 238.096237 0.253 238.108627 0.369 238.140656 0.103 238.960098 0.116 240.055603 0.218 244.077713 2.849 261.067749 0.198 262.003082 0.211 262.02182 0.668 262.036316 0.358 262.087921 100.0 262.140198 0.635 262.153076 0.76 262.171936 0.258 262.191742 0.161 263.09201 0.095 264.092163 0.118 END IONS BEGIN IONS TITLE=CCMSLIB00010143062 PEPMASS=262.087 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=MCE-DRUG NAME=flumequine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=3 SPECTRUMID=CCMSLIB00010143062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143062 SCANS=13338 51.022854 0.103 53.002148 2.424 55.054176 0.218 59.510887 0.101 59.514496 0.109 59.94051 0.08 61.010754 0.132 65.519318 0.166 65.523773 0.218 75.022835 0.481 77.002151 0.111 79.021156 0.265 81.016968 0.157 89.03849 0.339 96.03672 0.118 99.023071 0.231 100.018127 0.287 102.033745 0.256 107.029076 0.113 109.044754 0.727 113.039635 0.215 116.049484 1.618 119.029198 0.391 120.036819 0.227 122.040154 0.261 123.0355 0.121 126.033913 3.429 129.069992 0.119 133.044876 0.369 135.04776 0.197 137.039917 0.237 137.954773 0.089 144.044525 4.9 144.05455 0.082 144.058075 0.086 145.032471 0.1 146.040207 15.532 146.067245 0.134 147.035431 0.953 147.048096 1.531 148.055893 0.884 148.068848 0.102 150.035721 0.108 154.040085 9.2 154.050827 0.186 158.039932 0.14 159.048035 0.456 160.055817 0.169 161.063721 0.532 164.050949 1.752 172.056213 0.518 173.06395 0.286 173.524323 0.094 174.03537 25.254999 174.070892 0.216 175.042877 0.152 176.05098 0.611 176.087494 1.35 178.030075 0.208 187.043228 0.19 188.050964 0.254 192.045944 4.706 193.966064 0.116 194.971268 0.131 199.955368 0.166 200.051422 0.475 200.087616 0.784 201.059067 0.348 201.951767 0.157 202.030502 7.538 202.032639 0.115 215.061859 0.085 216.082657 0.407 219.990753 0.167 220.000931 0.127 220.041122 24.415001 220.081161 0.141 220.091324 0.175 221.048874 0.618 230.058319 0.093 232.041428 0.175 233.049332 0.107 234.056976 0.4 237.994995 0.374 238.006454 0.305 238.051651 53.144001 238.096237 0.253 238.108627 0.369 238.140656 0.103 238.960098 0.116 240.055603 0.218 244.077713 2.849 261.067749 0.198 262.003082 0.211 262.02182 0.668 262.036316 0.358 262.087921 100.0 262.140198 0.635 262.153076 0.76 262.171936 0.258 262.191742 0.161 263.09201 0.095 264.092163 0.118 END IONS BEGIN IONS TITLE=CCMSLIB00010143063 PEPMASS=262.087 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=MCE-DRUG NAME=flumequine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=3 SPECTRUMID=CCMSLIB00010143063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143063 SCANS=13339 53.002312 0.633 55.054237 0.244 59.510899 0.189 59.514576 0.205 61.010754 0.248 79.021194 0.435 81.017052 0.296 116.049568 0.417 126.034027 0.612 133.044968 0.173 135.047836 0.189 137.954773 0.167 144.044586 1.033 146.040298 5.083 147.035797 0.185 147.048248 0.605 148.055923 1.527 154.040161 1.83 159.048004 0.179 161.06369 0.644 164.050964 0.623 172.056503 0.277 173.063797 0.296 174.035385 17.969999 175.042862 0.19 176.050842 0.437 176.087479 2.54 187.043243 0.334 188.050888 0.443 192.045944 3.722 200.051483 0.237 200.087616 1.476 201.059067 0.655 202.030472 14.183 216.082657 0.765 219.990723 0.314 220.000931 0.238 220.041061 45.942001 220.081161 0.266 220.091324 0.329 221.048813 1.163 232.041306 0.251 233.049332 0.201 234.056824 0.753 237.994904 0.704 238.006332 0.575 238.051575 100.0 238.095688 0.477 238.108597 0.694 238.140656 0.195 240.055389 0.41 244.077576 5.361 261.067474 0.373 262.088135 32.657001 262.152771 0.209 END IONS BEGIN IONS TITLE=CCMSLIB00010143064 PEPMASS=262.087 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=MCE-DRUG NAME=flumequine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=3 SPECTRUMID=CCMSLIB00010143064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143064 SCANS=13340 65.519318 0.166 65.523773 0.218 173.524323 0.094 193.966064 0.116 194.971268 0.131 199.955368 0.166 201.951767 0.157 202.032639 0.115 230.058319 0.093 238.051285 0.15 238.960098 0.116 244.077866 2.353 262.003082 0.211 262.02182 0.668 262.036316 0.358 262.08786 100.0 262.140198 0.635 262.153137 0.76 262.171936 0.258 262.191742 0.161 263.09201 0.095 264.092163 0.118 END IONS BEGIN IONS TITLE=CCMSLIB00010143065 PEPMASS=262.087 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=MCE-DRUG NAME=flumequine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=3 SPECTRUMID=CCMSLIB00010143065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143065 SCANS=13341 51.022854 0.306 53.002125 7.215 55.054142 0.65 59.510876 0.245 59.514397 0.256 59.94051 0.24 75.022835 1.432 77.002151 0.331 79.021118 0.789 81.016876 0.442 89.03849 1.01 96.03672 0.35 99.023071 0.686 100.018127 0.854 102.033745 0.763 107.029076 0.337 109.044754 2.165 113.039635 0.641 116.049477 4.818 119.029198 1.164 120.036819 0.676 122.040154 0.778 123.0355 0.359 126.033905 10.207 129.069992 0.354 133.044846 1.099 135.047714 0.587 137.039917 0.707 144.04451 14.587 144.05455 0.245 144.058075 0.257 145.032471 0.297 146.040192 46.237 146.067245 0.398 147.0354 2.837 147.048065 4.558 148.055862 2.633 148.068848 0.303 150.035721 0.322 154.040085 27.389 154.050827 0.553 158.039932 0.418 159.04805 1.357 160.055817 0.503 161.063751 1.584 164.050949 5.217 172.056122 1.542 173.064041 0.852 174.035355 75.183998 174.070892 0.642 175.042877 0.452 176.051041 1.82 176.08757 1.295 178.030075 0.62 187.043213 0.565 188.051025 0.757 192.045944 14.01 200.051407 1.415 200.087616 1.293 201.059067 0.877 202.030533 15.464 215.061859 0.253 219.990799 0.352 220.041229 48.019001 221.04895 1.7 232.041519 0.522 234.057236 0.74 237.995117 0.759 238.006622 0.678 238.051773 100.0 238.097595 0.311 238.108658 0.693 240.056076 0.296 244.077911 0.914 261.068176 0.368 262.088409 4.964 END IONS BEGIN IONS TITLE=CCMSLIB00010143066 PEPMASS=390.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cipargamin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 INCHI=InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1 INCHIAUX=CKLPLPZSUQEDRT-WPCRTTGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143066 SCANS=13342 42.033749 0.906 44.049408 100.0 44.051922 5.412 44.053989 1.058 149.709122 0.37 149.711655 0.66 149.713699 1.493 149.716492 1.956 149.719482 1.02 149.721344 0.285 149.724457 0.345 149.730194 0.289 170.052811 0.587 173.519745 0.751 173.521912 0.824 173.523987 0.982 173.526505 0.447 192.037231 0.363 193.04509 0.35 194.052795 1.252 195.047943 0.984 198.102631 3.645 199.041748 0.906 200.049728 0.659 201.057419 0.686 202.065338 0.278 205.045074 0.983 211.055786 0.447 218.060394 1.364 219.048187 1.804 220.056046 1.816 221.063919 16.653 222.071716 2.899 226.052811 1.057 227.060623 0.801 228.055862 0.446 229.076324 0.959 232.056198 2.127 233.064011 1.391 234.071732 0.605 235.080551 0.575 241.021729 0.592 246.059158 1.579 247.061249 0.504 247.066986 37.250999 248.074753 8.637 249.08255 6.854 256.032684 42.049 256.038544 0.403 256.063507 0.532 260.074463 0.707 268.032715 1.855 269.040741 7.696 274.982483 1.265 275.062103 0.426 276.051971 0.437 276.069824 57.891998 277.077515 3.546 282.036163 0.288 283.043854 10.906 284.051788 33.924 285.036041 1.236 294.035492 1.03 295.043915 8.392 301.993988 4.553 304.010284 0.752 310.030792 0.483 311.03006 0.325 311.038788 76.882004 312.046692 36.472 313.030975 0.827 317.00473 0.309 318.013062 1.195 319.020416 4.638 329.988739 2.057 347.01535 89.517998 END IONS BEGIN IONS TITLE=CCMSLIB00010143067 PEPMASS=390.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cipargamin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 INCHI=InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1 INCHIAUX=CKLPLPZSUQEDRT-WPCRTTGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143067 SCANS=13343 42.033749 0.906 44.049408 100.0 44.051922 5.412 44.053989 1.058 173.519745 0.751 198.102631 3.645 222.071411 0.878 235.080551 0.575 248.0746 1.337 249.082443 6.854 256.032745 10.528 256.063507 0.532 269.040771 7.696 274.981964 0.846 276.069916 31.802999 277.077515 3.546 283.043945 10.906 284.051849 33.924 285.036041 1.236 294.035492 1.03 295.043915 8.392 301.993988 4.553 304.010284 0.752 311.038849 76.882004 312.046753 36.472 313.030975 0.827 318.013153 1.195 319.020538 4.638 329.988739 2.057 347.01535 89.517998 END IONS BEGIN IONS TITLE=CCMSLIB00010143068 PEPMASS=390.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cipargamin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 INCHI=InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1 INCHIAUX=CKLPLPZSUQEDRT-WPCRTTGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143068 SCANS=13344 42.033833 1.001 44.049469 100.0 44.0518 2.087 44.052887 2.344 44.053967 0.932 198.102585 2.507 222.071411 0.97 235.080551 0.635 248.0746 1.476 249.082443 7.57 256.032745 11.628 256.063507 0.588 269.040802 8.5 274.981964 0.934 276.069855 35.124001 277.077515 3.916 283.043884 12.045 284.051819 37.466 285.036041 1.365 294.035492 1.137 295.044006 9.268 301.993988 5.028 311.038818 84.911003 312.046661 6.02 313.030975 0.914 318.013153 1.319 319.020844 1.534 END IONS BEGIN IONS TITLE=CCMSLIB00010143069 PEPMASS=390.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cipargamin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 INCHI=InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1 INCHIAUX=CKLPLPZSUQEDRT-WPCRTTGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143069 SCANS=13345 42.033768 0.894 44.049438 100.0 44.051697 2.917 44.052834 2.302 173.519745 0.797 198.102814 3.364 269.04068 1.534 276.070038 13.182 283.044189 2.304 284.052185 2.825 295.043274 1.263 304.010284 0.798 311.038971 26.975 312.046783 38.721001 319.020508 4.924 329.988739 2.184 347.015472 75.406998 END IONS BEGIN IONS TITLE=CCMSLIB00010143070 PEPMASS=390.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cipargamin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 INCHI=InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1 INCHIAUX=CKLPLPZSUQEDRT-WPCRTTGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143070 SCANS=13346 42.033646 0.888 44.049324 100.0 44.051655 5.412 44.052666 2.945 44.054005 1.058 198.102509 3.645 276.069946 1.187 311.038971 3.95 312.046753 4.47 319.020355 1.152 347.015259 89.517998 END IONS BEGIN IONS TITLE=CCMSLIB00010143081 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143081 SCANS=13357 41.038689 0.86 43.017879 0.871 50.015198 0.245 51.023018 3.074 53.002182 0.393 53.038628 0.625 55.017773 1.399 55.054203 7.509 57.033615 0.431 57.069889 0.497 59.049149 0.596 62.015129 0.304 63.022976 1.056 65.038612 10.745 67.054184 17.466999 67.060326 0.36 69.069794 5.311 71.049049 3.065 73.064545 0.528 74.015129 0.651 75.022964 0.409 76.030777 0.511 77.03862 3.122 78.046432 0.628 79.054184 21.815001 81.069809 16.073999 83.049095 2.578 83.085396 1.114 85.028343 0.638 85.064735 3.928 86.015083 0.269 87.022987 0.91 87.043953 0.449 89.038605 1.402 91.046837 0.439 91.054207 100.0 91.056831 0.383 91.06073 1.547 91.064301 1.665 93.069855 24.474001 93.080223 0.397 95.049164 5.636 95.078758 0.341 95.085503 6.662 97.064758 4.418 98.015167 0.848 99.022957 0.349 99.044312 0.38 99.080528 0.528 100.030884 0.277 101.059731 1.688 102.046478 1.417 103.05423 2.299 105.033897 0.396 105.044762 0.505 105.069916 79.371002 105.077286 1.218 105.082649 1.209 105.086327 0.357 107.049103 2.487 107.085526 11.415 108.088921 0.363 109.064781 2.513 109.101273 1.154 111.02298 0.792 111.044136 0.809 111.08049 0.953 113.038635 0.613 113.059814 3.66 115.054314 7.865 115.075302 0.617 116.062149 4.749 117.069916 31.093 117.080063 0.525 119.085609 14.912 120.088966 1.085 121.007278 0.245 121.064819 2.149 121.101265 3.969 122.015144 1.05 123.023056 0.483 123.080437 1.331 125.038658 0.361 125.060051 0.397 126.046509 1.685 127.075462 1.611 128.062134 6.079 129.054626 1.369 129.069946 21.99 130.07782 1.1 131.048676 0.449 131.070602 3.791 131.079819 0.29 131.085648 48.622002 131.0914 0.264 131.095139 0.608 132.093414 1.06 133.064957 4.348 133.101303 8.325 135.080536 1.871 135.116989 1.314 137.038803 0.422 137.096069 0.64 139.054367 1.08 141.070038 12.372 142.077774 1.011 143.085693 20.047001 144.093414 0.397 145.064819 1.179 145.101334 17.945999 147.065628 0.808 147.080597 2.718 147.116974 16.781 149.096344 1.647 149.132858 0.752 149.713928 1.013 149.716385 1.527 149.722504 0.477 150.046524 0.339 152.062241 0.554 153.069885 0.916 153.091385 0.92 154.077621 0.744 155.085632 6.437 156.093704 1.058 157.101364 5.605 159.080688 0.719 159.117081 5.179 161.096359 3.508 161.13266 3.752 161.147186 0.408 163.054459 0.476 163.111923 0.408 165.070175 1.411 166.078079 1.839 167.085846 7.859 167.106888 1.18 168.093491 1.13 169.101517 6.6 171.103912 0.56 171.117142 25.187 173.096832 1.099 173.117508 4.548 173.132874 2.583 173.51825 0.803 173.521713 0.544 173.524841 0.821 173.527832 0.737 175.112198 2.014 175.149017 0.409 176.062347 0.738 177.127853 2.501 178.078125 2.508 179.085907 2.378 179.106842 0.47 180.093384 0.584 181.101578 10.569 181.12088 0.436 182.108765 0.59 183.117279 3.333 185.096069 0.432 185.132874 2.703 187.054596 0.899 187.112198 1.699 187.148514 7.663 188.062363 1.315 189.070221 12.657 189.127747 24.202 190.078003 2.147 191.085907 1.73 191.106491 0.664 191.143311 0.751 192.093597 0.842 193.101669 1.883 193.122726 3.671 194.109222 0.22 195.117279 2.162 195.138336 2.459 197.09819 0.427 197.132858 4.145 198.046875 0.356 199.054306 0.277 199.111328 0.35 199.113388 0.408 199.148483 0.879 200.062271 0.496 201.070068 0.43 201.127579 0.937 202.078079 1.936 203.085968 0.473 203.143524 2.497 204.093811 0.41 205.101624 0.957 205.12291 1.514 205.159225 5.676 206.109024 0.412 207.11734 5.608 207.138489 31.205 209.133041 17.0 209.152802 0.92 210.140457 0.519 211.148697 5.15 213.070358 0.88 213.164597 0.76 214.078201 0.294 215.085953 2.884 215.143631 4.594 217.1017 0.296 218.109573 0.308 219.11734 1.716 219.138565 0.449 220.125336 0.308 221.132645 4.608 221.154541 6.005 223.111435 0.46 223.148636 4.449 225.127762 2.027 225.164413 2.789 227.143631 6.332 231.117203 0.322 231.175079 0.414 233.132736 0.974 233.154388 4.278 235.148697 9.889 235.169876 0.524 237.128052 0.796 237.163666 0.484 237.18605 1.613 239.143463 1.855 241.159073 1.735 243.175278 1.522 245.132584 0.357 245.154129 1.054 247.170029 0.671 249.185471 15.06 251.179474 0.747 253.159119 2.244 255.138763 0.559 259.148376 0.281 259.169525 1.313 263.201172 7.71 275.179993 0.22 275.20166 0.931 277.196106 0.718 291.174774 0.803 291.211639 1.616 301.195923 10.123 309.222473 0.696 319.206299 27.122999 319.250031 0.506 337.204193 0.28 337.216766 37.747002 355.227264 9.428 361.253448 1.012 373.240448 0.501 379.263947 13.074 397.274597 6.116 415.285645 1.396 END IONS BEGIN IONS TITLE=CCMSLIB00010143082 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143082 SCANS=13358 43.017815 0.871 51.023109 0.488 53.002182 0.393 53.038513 0.609 55.017693 1.399 55.05415 7.509 57.033615 0.431 57.069782 0.399 59.049149 0.596 65.038467 1.689 67.054123 17.466999 67.060326 0.36 69.069733 5.311 71.049011 3.065 73.064545 0.528 77.038635 0.82 79.054108 21.815001 81.069756 16.073999 83.049095 2.578 83.085396 1.114 85.028343 0.638 85.064651 3.928 87.043953 0.449 91.046837 0.439 91.054123 100.0 91.06073 1.547 91.064301 1.665 93.069794 24.474001 93.080223 0.397 95.049057 5.636 95.078758 0.341 95.085472 6.662 97.06472 4.418 99.044312 0.38 99.080528 0.528 101.059731 1.688 103.054062 2.299 105.033897 0.396 105.044518 0.505 105.069862 79.371002 105.077286 1.218 105.082649 1.209 105.086327 0.357 107.049103 2.487 107.085487 11.415 108.088921 0.363 109.064751 2.513 109.101273 1.154 111.044136 0.809 111.08049 0.953 113.059814 3.66 115.05426 3.654 115.075302 0.617 116.062157 0.994 117.069893 31.093 117.080063 0.525 119.085602 14.912 120.088966 1.085 121.064705 1.587 121.101257 3.969 123.080414 1.331 125.060051 0.397 127.07547 1.611 128.062103 6.079 129.054626 1.369 129.069916 21.99 130.077728 1.1 131.048676 0.449 131.070602 3.791 131.085617 48.622002 131.095139 0.608 132.093414 1.06 133.064941 4.348 133.101288 8.325 135.080536 1.871 135.116974 1.314 137.096069 0.64 141.070023 12.372 142.077652 0.854 143.085693 20.047001 144.093307 0.396 145.064789 1.179 145.101334 17.945999 147.065628 0.808 147.080597 2.718 147.117004 14.096 149.096359 1.647 149.132935 0.752 149.713852 0.598 149.722504 0.477 153.069839 0.916 153.091415 0.92 154.077469 0.744 155.085617 6.437 156.09375 1.058 157.101379 5.605 159.080688 0.719 159.117096 5.179 161.096405 3.508 161.132675 3.752 161.147186 0.408 163.111923 0.408 165.07019 1.411 166.078156 1.839 167.085876 7.859 167.106888 1.18 168.093369 1.13 169.101501 6.6 171.103912 0.56 171.117218 25.187 173.096832 1.099 173.117508 4.548 173.132919 2.583 173.51825 0.803 173.527832 0.737 175.112198 2.014 175.149017 0.409 177.127823 2.501 178.0793 0.642 179.086029 2.231 179.106842 0.47 180.093384 0.584 181.101608 10.569 181.12088 0.436 182.108765 0.59 183.117325 3.333 185.096069 0.432 185.132874 2.703 187.112289 1.699 187.148544 7.663 189.127792 21.579 191.086288 0.634 191.106491 0.664 191.143311 0.751 193.101837 1.883 193.122757 3.671 195.11734 2.162 195.138336 2.459 197.09819 0.427 197.132904 4.145 199.111328 0.35 199.113388 0.408 199.148483 0.879 201.127579 0.937 203.143524 2.497 204.093689 0.41 205.101669 0.733 205.12291 1.514 205.159271 5.676 206.108368 0.412 207.117844 2.092 207.13855 31.205 209.133072 17.0 209.152802 0.92 210.140366 0.506 211.148697 5.15 213.164597 0.76 215.143646 4.594 219.117432 1.716 219.138565 0.449 221.132568 4.608 221.154556 6.005 223.111435 0.46 223.148666 4.449 225.127686 2.027 225.164413 2.789 227.143646 6.332 231.175079 0.414 233.132507 0.974 233.154526 4.278 235.148758 9.889 235.169876 0.524 237.128128 0.796 237.163666 0.484 237.18605 1.613 239.143478 1.855 241.159012 1.735 243.175278 1.522 245.154083 1.054 247.170029 0.671 249.185471 15.06 251.179474 0.747 253.159088 2.244 255.139099 0.559 259.169525 1.313 263.201172 7.71 275.20166 0.931 277.196106 0.718 291.174774 0.803 291.211731 1.616 301.195953 10.123 309.222473 0.696 319.206329 27.122999 319.250031 0.506 337.216858 37.747002 355.227264 9.428 361.253448 1.012 373.240448 0.501 379.263947 13.074 397.274597 6.116 415.285645 1.396 END IONS BEGIN IONS TITLE=CCMSLIB00010143083 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143083 SCANS=13359 43.017815 0.871 51.023109 0.488 53.002182 0.393 53.038513 0.609 55.017693 1.399 55.05415 7.509 57.033615 0.431 57.069782 0.399 59.049149 0.596 65.038467 1.689 67.0541 17.466999 67.060326 0.36 69.069702 5.311 71.048988 3.065 73.064545 0.528 77.038635 0.82 79.054092 21.815001 81.069733 16.073999 83.049042 2.578 83.085335 1.114 85.028343 0.638 85.064636 3.928 87.043953 0.449 91.046837 0.439 91.0541 100.0 91.06073 1.547 91.064301 1.665 93.069771 24.474001 93.080223 0.397 95.049042 5.636 95.078758 0.341 95.085426 6.662 97.064682 4.418 99.044312 0.38 101.059616 1.688 103.054062 2.299 105.033897 0.396 105.044518 0.505 105.069809 79.371002 105.077286 1.218 105.082649 1.209 105.086327 0.357 107.049065 2.487 107.085442 11.415 108.088921 0.363 109.064758 2.513 109.101158 1.154 111.044029 0.64 111.080551 0.545 113.059723 1.27 115.05426 3.654 116.062157 0.994 117.069839 31.093 117.080063 0.525 119.085533 14.912 120.088875 0.481 121.064705 1.587 121.101166 3.969 123.08036 1.331 128.062103 6.079 129.069885 21.99 130.077728 1.1 131.048676 0.449 131.085556 48.622002 131.095139 0.608 132.093414 1.06 133.064651 1.453 133.101227 8.325 135.08046 1.871 135.116867 0.963 141.069977 12.372 142.077652 0.854 143.085632 20.047001 144.093307 0.396 145.064789 1.179 145.101288 17.945999 147.08046 2.718 147.116959 14.096 149.09639 1.647 149.13324 0.338 153.069839 0.916 154.077469 0.744 155.085617 6.437 156.09375 1.058 157.101395 5.605 159.080688 0.719 159.117004 5.179 161.096283 1.762 161.13269 3.752 161.147186 0.408 163.111923 0.408 165.07019 1.411 166.078156 1.839 167.085846 7.859 168.093369 1.13 169.101364 6.6 171.117157 14.502 173.096451 1.099 173.132782 2.155 173.518814 0.67 173.52742 0.737 175.112289 0.893 178.0793 0.642 179.085846 2.231 180.093384 0.584 181.101593 10.569 182.108765 0.59 183.117294 2.381 185.096069 0.432 185.133011 1.655 187.112152 1.653 187.148438 1.019 189.127777 5.515 191.086288 0.634 193.101608 1.883 195.117432 2.162 197.132721 1.394 199.111328 0.35 199.148788 0.462 204.093689 0.41 205.101608 0.733 206.108368 0.412 207.117279 2.092 209.133102 4.766 210.140366 0.506 215.142563 0.408 219.117462 0.831 221.132919 0.815 223.14772 0.427 233.133774 0.41 235.149384 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010143084 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143084 SCANS=13360 67.054214 1.796 81.069862 2.019 91.05439 6.58 93.070091 1.856 95.085487 2.86 97.064674 1.616 101.059799 2.183 105.069916 36.994999 107.085556 3.751 111.044128 1.595 111.08046 1.432 113.059753 7.236 115.075066 1.635 117.069923 19.551001 119.085709 6.731 120.088783 2.284 121.101273 4.165 127.075287 2.743 129.054565 2.442 129.069931 6.836 131.070511 8.267 131.085587 49.856998 133.06485 7.435 133.101349 4.121 135.08046 1.666 135.116882 2.025 141.069992 8.245 143.085678 18.775 145.101349 12.73 147.080414 1.725 147.116989 8.945 153.091263 2.083 155.08551 1.577 157.101288 6.521 159.117203 4.708 161.096405 6.04 161.132477 2.821 167.085739 3.878 167.106705 2.419 169.10144 8.073 171.103912 1.484 171.117157 38.165001 173.117477 12.049 173.132996 4.822 173.517685 1.453 175.112137 3.698 177.127686 4.572 181.101547 6.645 183.11731 6.195 185.132858 4.722 187.112427 2.816 187.148346 16.011 189.127655 41.189999 191.14328 1.936 193.102036 1.46 193.122589 7.812 195.116989 1.891 195.13829 5.932 197.132797 6.809 199.148254 1.459 201.12706 1.596 203.143463 4.981 205.122421 2.233 205.159195 11.972 207.118317 3.463 207.138412 60.32 209.132919 39.806 209.153168 2.438 211.148544 11.355 215.143555 8.339 219.117096 2.881 221.132462 9.303 221.154404 12.503 223.148636 7.767 225.127335 3.851 225.16423 7.389 227.143509 14.528 233.132156 2.58 233.154343 9.23 235.14856 19.723 235.17009 1.389 237.128189 1.819 237.185822 4.274 239.143158 4.552 241.158905 3.674 243.1754 4.032 245.153671 1.951 247.169327 1.527 249.185364 39.897999 251.179245 1.98 253.15889 3.324 255.138474 1.482 259.1698 3.477 263.201111 20.424999 275.201111 2.467 277.195709 1.794 291.174469 2.078 291.211426 3.794 301.195831 26.818001 309.222015 1.844 319.206177 71.855003 337.216675 100.0 355.227051 24.976999 361.253448 2.682 373.240448 1.326 379.263947 34.634998 397.274628 16.202999 415.285645 3.698 END IONS BEGIN IONS TITLE=CCMSLIB00010143085 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143085 SCANS=13361 67.054314 5.259 69.069931 2.543 71.049171 1.221 79.05455 2.801 81.069939 6.684 83.049377 1.602 83.08551 2.034 85.064728 2.566 91.054352 20.209999 93.07 6.239 95.049187 2.278 95.085625 6.0 97.06485 4.481 99.080528 1.693 101.059883 2.889 105.069992 83.723999 107.049217 2.332 107.085648 8.465 109.064697 1.344 109.101471 2.189 111.04422 2.593 111.080475 3.054 113.059898 11.728 115.075615 1.483 117.070015 38.946999 119.085762 12.52 120.089157 3.478 121.101372 8.918 123.080544 1.64 125.060051 1.271 127.075584 5.161 129.054657 4.389 129.070084 15.168 131.070679 12.15 131.085739 83.356003 133.065094 13.935 133.10144 9.62 135.080688 3.516 135.117096 4.211 137.096069 2.052 141.070145 17.843 143.085831 32.967999 145.101456 22.74 147.065628 2.59 147.081024 3.51 147.117126 16.525999 149.096313 3.714 149.132797 2.41 149.713852 1.915 149.722504 1.529 153.091553 2.949 155.085709 3.528 157.10141 14.377 159.117203 9.655 161.096481 11.241 161.132736 8.63 167.08606 7.047 167.107025 3.782 169.101746 14.829 171.11731 80.716003 173.097687 1.552 173.117538 10.989 173.132996 8.278 173.518158 2.573 173.528259 2.231 175.112213 6.455 175.149017 1.31 177.12793 8.014 179.086853 1.583 179.106842 1.506 181.101654 16.43 181.12088 1.399 183.117371 10.683 185.132812 8.662 187.11232 5.444 187.148712 24.558001 189.127884 69.153 191.106491 2.129 191.143326 2.406 193.102127 3.593 193.122879 11.765 195.117401 4.319 195.138367 7.88 197.09819 1.37 197.133026 13.282 199.113388 1.308 199.148453 2.818 201.127914 3.001 203.14357 8.001 205.10173 1.871 205.123169 4.852 205.159317 18.191 207.118134 6.579 207.138641 100.0 209.133209 54.479 209.152313 2.29 211.148834 16.504999 213.164597 2.434 215.143814 14.721 219.117645 5.498 219.138565 1.439 221.132584 14.769 221.154663 19.245001 223.111435 1.475 223.148773 14.257 225.12793 6.495 225.164658 6.977 227.143768 20.292999 231.175079 1.328 233.132309 2.988 233.154663 13.709 235.148849 31.691 235.169662 1.639 237.128067 2.551 237.163666 1.552 237.187027 1.223 239.143784 5.944 241.159088 5.559 243.175034 2.272 245.154358 3.379 247.170624 2.149 249.185638 34.485001 251.179749 1.911 253.159195 7.191 255.139786 1.668 259.169067 2.673 263.201324 14.998 275.202454 1.978 277.196503 2.299 291.175079 2.575 291.211975 5.18 301.196106 30.882 309.223083 1.767 319.206512 66.374001 319.250031 1.621 337.217102 92.725998 355.227692 14.691 379.263977 20.073999 397.274506 5.597 END IONS BEGIN IONS TITLE=CCMSLIB00010143086 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143086 SCANS=13362 43.017815 0.871 51.023109 0.488 53.002182 0.393 53.038513 0.609 55.017693 1.399 55.05415 7.509 57.033615 0.431 57.069782 0.399 59.049149 0.596 65.038467 1.689 67.0541 17.466999 67.060326 0.36 69.069702 5.311 71.048988 3.065 73.064545 0.528 77.038635 0.82 79.054092 21.815001 81.069733 16.073999 83.049042 2.578 83.085335 1.114 85.028343 0.638 85.064636 3.928 87.043953 0.449 91.046837 0.439 91.0541 100.0 91.06073 1.547 91.064301 1.665 93.069771 24.474001 93.080223 0.397 95.049042 5.636 95.078758 0.341 95.085426 6.662 97.064682 4.418 99.044312 0.38 101.059616 1.688 103.054062 2.299 105.033897 0.396 105.044518 0.505 105.069809 79.371002 105.077286 1.218 105.082649 1.209 105.086327 0.357 107.049065 2.487 107.085442 11.415 108.088921 0.363 109.064758 2.513 109.101158 1.154 111.044029 0.64 111.080551 0.545 113.059723 1.27 115.05426 3.654 116.062157 0.994 117.069839 31.093 117.078255 0.357 117.080063 0.525 119.085526 14.912 120.088875 0.481 121.064705 1.587 121.101166 3.969 123.08036 1.331 128.062103 6.079 129.069885 21.99 130.077728 1.1 131.048676 0.449 131.085556 48.622002 131.095139 0.608 132.093414 1.06 133.064651 1.453 133.101227 8.325 135.08046 1.871 135.116867 0.963 141.069977 12.372 142.077652 0.854 143.085632 20.047001 144.093307 0.396 145.064789 1.179 145.101288 17.945999 147.08046 2.718 147.116959 14.096 149.09639 1.647 149.13324 0.338 153.069839 0.916 154.077469 0.744 155.085617 6.437 156.09375 1.058 157.101395 5.605 159.080688 0.719 159.117004 5.179 161.096283 1.762 161.13269 3.752 161.147186 0.408 163.111923 0.408 165.07019 1.411 166.078156 1.839 167.085846 7.859 168.093369 1.13 169.101364 6.6 171.117172 14.502 173.096451 1.099 173.132782 2.155 173.518814 0.67 175.112289 0.893 178.0793 0.642 179.085846 2.231 180.093384 0.584 181.101593 10.569 182.108765 0.59 183.117294 2.381 185.096069 0.432 185.133011 1.655 187.112152 1.653 187.148438 1.019 189.127777 5.515 191.086288 0.634 193.101608 1.883 195.117432 2.162 197.132721 1.394 199.111328 0.35 199.148788 0.462 204.093689 0.41 205.101608 0.733 206.108368 0.412 207.117279 2.092 209.133102 4.766 210.140366 0.506 215.142563 0.408 219.117462 0.831 221.132919 0.815 223.14772 0.427 233.133774 0.41 235.149384 1.029 END IONS BEGIN IONS TITLE=CCMSLIB00010143087 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143087 SCANS=13363 67.054214 1.796 81.069862 2.019 91.05439 6.58 93.070091 1.856 95.085487 2.86 97.064674 1.616 101.059799 2.183 105.069923 36.994999 107.085556 3.751 111.044128 1.595 111.08046 1.432 113.059753 7.236 115.075066 1.635 117.069931 19.551001 119.085693 6.731 120.088783 2.284 121.101273 4.165 127.075287 2.743 129.054565 2.442 129.069931 6.836 131.070511 8.267 131.085602 49.856998 133.06485 7.435 133.101349 4.121 135.08046 1.666 135.116882 2.025 141.069992 8.245 143.085648 18.775 145.101349 12.73 147.080414 1.725 147.116989 8.945 153.091263 2.083 155.08551 1.577 157.101288 6.521 159.117203 4.708 161.096405 6.04 161.132477 2.821 167.085739 3.878 167.106705 2.419 169.10144 8.073 171.103912 1.484 171.117157 38.165001 173.117432 12.049 173.132996 4.822 173.517685 1.453 175.112137 3.698 177.127686 4.572 181.101547 6.645 183.11731 6.195 185.132858 4.722 187.112427 2.816 187.148376 16.011 189.127625 41.189999 191.14328 1.936 193.102036 1.46 193.122589 7.812 195.116989 1.891 195.13829 5.932 197.132797 6.809 199.148254 1.459 201.12706 1.596 203.143463 4.981 205.122421 2.233 205.159164 11.972 207.118317 3.463 207.138397 60.32 209.132889 39.806 209.153168 2.438 211.148468 11.355 215.143555 8.339 219.117096 2.881 221.132462 9.303 221.154449 12.503 223.148636 7.767 225.127335 3.851 225.16423 7.389 227.143494 14.528 233.132156 2.58 233.154343 9.23 235.148499 19.723 235.17009 1.389 237.128189 1.819 237.185822 4.274 239.143158 4.552 241.158905 3.674 243.1754 4.032 245.153671 1.951 247.169327 1.527 249.185349 39.897999 251.179245 1.98 253.15889 3.324 255.138474 1.482 259.1698 3.477 263.201019 20.424999 275.201111 2.467 277.195709 1.794 291.174469 2.078 291.211426 3.794 301.19577 26.818001 309.222015 1.844 319.206116 71.855003 337.216583 100.0 355.22702 24.976999 361.253448 2.682 373.240448 1.326 379.263855 34.634998 397.274323 16.202999 415.285645 3.698 END IONS BEGIN IONS TITLE=CCMSLIB00010143088 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=latanoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 INCHIAUX=GGXICVAJURFBLW-CEYXHVGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143088 SCANS=13364 67.054314 5.259 69.069931 2.543 71.049171 1.221 79.05455 2.801 81.069939 6.684 83.049377 1.602 83.08551 2.034 85.064728 2.566 91.054352 20.209999 93.07 6.239 95.049187 2.278 95.085625 6.0 97.06485 4.481 99.080528 1.693 101.059883 2.889 105.07 83.723999 107.049217 2.332 107.085648 8.465 109.064697 1.344 109.101471 2.189 111.04422 2.593 111.080475 3.054 113.059898 11.728 115.075615 1.483 117.070015 38.946999 119.085762 12.52 120.089157 3.478 121.101372 8.918 123.080544 1.64 125.060051 1.271 127.075584 5.161 129.054657 4.389 129.070084 15.168 131.070679 12.15 131.085739 83.356003 133.065094 13.935 133.10144 9.62 135.080688 3.516 135.117096 4.211 137.096069 2.052 141.070145 17.843 143.085831 32.967999 145.101456 22.74 147.065628 2.59 147.081024 3.51 147.117126 16.525999 149.096313 3.714 149.132797 2.41 149.722504 1.529 153.091553 2.949 155.085709 3.528 157.10141 14.377 159.117203 9.655 161.096481 11.241 161.132736 8.63 167.08606 7.047 167.107025 3.782 169.101746 14.829 171.11731 80.716003 173.097687 1.552 173.117538 10.989 173.132996 8.278 173.528259 2.231 175.112213 6.455 175.149017 1.31 177.12793 8.014 179.086853 1.583 179.106842 1.506 181.101654 16.43 181.12088 1.399 183.117371 10.683 185.132812 8.662 187.11232 5.444 187.148712 24.558001 189.127884 69.153 191.106491 2.129 191.143326 2.406 193.102127 3.593 193.122879 11.765 195.117401 4.319 195.138367 7.88 197.09819 1.37 197.133026 13.282 199.113388 1.308 199.148453 2.818 201.127914 3.001 203.14357 8.001 205.10173 1.871 205.123169 4.852 205.159317 18.191 207.118134 6.579 207.138626 100.0 209.133224 54.479 209.152313 2.29 211.148834 16.504999 213.164597 2.434 215.143814 14.721 219.117645 5.498 219.138565 1.439 221.132584 14.769 221.154663 19.245001 223.111435 1.475 223.148773 14.257 225.12793 6.495 225.164658 6.977 227.143768 20.292999 231.175079 1.328 233.132309 2.988 233.154663 13.709 235.148849 31.691 235.169662 1.639 237.128067 2.551 237.163666 1.552 237.187027 1.223 239.143784 5.944 241.159088 5.559 243.175034 2.272 245.154358 3.379 247.170624 2.149 249.185638 34.485001 251.179749 1.911 253.159195 7.191 255.139786 1.668 259.169067 2.673 263.201324 14.998 275.202454 1.978 277.196503 2.299 291.175079 2.575 291.211975 5.18 301.196106 30.882 309.223083 1.767 319.206512 66.374001 319.250031 1.621 337.217041 92.725998 355.227692 14.691 379.263977 20.073999 397.274506 5.597 END IONS BEGIN IONS TITLE=CCMSLIB00010143089 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143089 SCANS=13365 41.038654 0.673 42.03389 1.631 43.017918 0.452 44.049526 0.427 45.033577 0.663 47.049259 0.094 48.766075 0.213 50.015137 0.143 51.022964 2.671 52.030788 0.882 53.002228 0.449 53.038612 25.403999 54.046429 0.147 55.01786 1.151 55.054276 0.518 56.0495 0.486 57.033554 0.147 58.065136 1.681 63.022903 0.246 64.030716 0.423 65.038574 3.323 66.009995 0.408 66.046394 4.791 67.017868 0.146 67.041603 0.18 67.054214 2.232 68.025642 0.735 68.049461 0.292 68.062042 0.24 68.997086 0.295 69.03347 0.311 69.069855 0.137 70.065079 1.114 71.049156 0.312 72.080711 1.474 75.044075 0.265 76.030731 0.521 77.038559 8.977 78.046387 2.154 79.017815 0.803 79.054222 8.658 80.025612 0.362 80.049438 0.766 80.062103 0.113 81.030708 0.111 81.033485 16.684 81.035851 0.275 81.057274 0.734 81.06987 3.113 82.041344 0.089 82.065086 0.939 83.049133 0.301 83.060287 0.094 84.080727 2.609 85.028419 0.136 85.075989 0.296 91.054237 0.539 92.025642 3.609 93.033508 0.46 94.004906 0.875 94.041313 2.315 94.065109 0.337 95.012711 0.15 95.049126 11.14 95.051903 0.16 95.072998 0.097 96.056976 7.518 96.080742 3.476 97.075958 0.13 98.036201 0.127 98.09639 1.785 99.044075 0.504 104.025658 0.223 105.033501 0.71 105.044716 1.263 106.041336 0.999 107.012741 5.34 107.049187 0.438 108.020561 1.495 108.056976 1.508 108.080818 0.404 109.028419 6.151 109.064819 4.067 110.036171 0.096 110.096397 1.02 111.044052 0.305 111.080574 0.717 111.09166 1.248 112.112137 0.204 113.059746 1.156 119.049095 0.086 120.020607 0.104 121.028412 5.536 121.064903 0.129 122.03624 7.099 122.096466 0.497 123.044052 0.688 124.051895 8.204 124.112381 0.231 125.0597 0.24 125.107285 0.356 127.039001 0.159 134.036285 1.151 135.044052 0.164 136.015533 0.253 137.020157 0.107 137.023361 6.161 137.059921 0.099 138.115219 0.128 139.075394 6.063 141.054794 0.14 149.706253 0.16 149.7155 0.442 149.717911 0.312 149.721634 0.217 149.728958 0.15 150.031158 0.277 151.039001 5.95 152.043015 0.094 152.046829 14.172 153.054428 0.142 153.138641 8.779 167.070404 10.155 167.154739 0.251 173.515793 0.258 173.518875 0.364 173.522278 0.465 173.525131 0.468 173.527237 0.099 173.530731 0.363 173.533722 0.282 179.154648 0.294 180.04187 0.18 181.169922 0.4 185.081024 2.108 194.094116 0.09 195.022995 0.362 195.05162 0.271 195.054703 0.613 195.057007 0.637 195.059738 0.194 195.065323 100.0 195.073547 0.484 195.075821 0.355 195.08197 0.135 195.106995 0.302 197.044739 0.11 212.068161 0.119 253.100983 0.226 253.107346 18.398001 310.16507 0.207 393.239502 0.39 605.310974 1.328 END IONS BEGIN IONS TITLE=CCMSLIB00010143090 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143090 SCANS=13366 53.038601 0.899 56.049545 0.55 58.065136 2.281 70.065071 2.217 72.080711 2.934 79.054169 2.563 81.033508 1.163 81.069817 1.227 82.065109 1.38 84.080727 5.193 85.075996 0.59 95.049088 1.699 96.056999 0.999 96.080727 4.469 98.096413 2.616 108.056908 0.456 108.080856 0.803 109.064774 1.837 110.09642 2.03 111.080925 0.54 111.091675 2.483 112.112137 0.406 113.059837 0.494 122.036232 1.082 122.096565 0.795 124.051903 2.48 124.112381 0.459 125.107323 0.66 137.023514 0.628 139.075378 5.364 151.038925 0.571 152.04686 6.947 153.138702 14.519 167.070587 2.657 167.154739 0.499 173.515793 0.514 173.518875 0.724 173.530731 0.722 173.533722 0.561 179.154648 0.584 181.169922 0.796 185.081039 4.194 195.022995 0.721 195.06543 100.0 195.106995 0.602 253.107574 16.327999 310.16507 0.412 393.239502 0.776 605.310974 2.644 END IONS BEGIN IONS TITLE=CCMSLIB00010143091 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143091 SCANS=13367 53.038601 1.199 56.049545 0.733 58.065109 3.044 70.065071 2.958 72.080688 3.477 79.054146 3.419 81.033508 1.551 81.069817 1.637 82.065125 1.841 84.080704 6.928 85.075996 0.787 95.049088 2.266 96.056999 1.333 96.080696 5.962 98.096352 3.49 108.056908 0.608 108.080811 1.071 109.064774 2.451 110.09639 2.708 111.080925 0.721 111.091614 3.313 113.059837 0.66 122.036232 1.444 122.096664 1.061 124.051903 3.309 125.107216 0.88 137.023514 0.838 139.075394 7.156 151.038925 0.762 152.046875 9.268 153.138611 5.918 167.070572 3.545 173.518875 0.966 173.530548 0.963 185.080978 5.596 195.065384 100.0 195.106949 0.631 253.107468 6.001 END IONS BEGIN IONS TITLE=CCMSLIB00010143092 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143092 SCANS=13368 173.515625 19.450001 173.533325 21.207001 195.066147 54.424999 253.10878 37.575001 605.310974 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143093 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143093 SCANS=13369 58.065174 1.755 70.065079 1.623 72.080727 2.934 79.054276 0.437 82.065086 0.767 84.080765 3.692 85.075989 0.412 96.080765 3.507 98.096466 2.563 108.080925 0.528 110.096458 1.32 111.091736 1.985 112.112137 0.406 122.096443 0.683 124.112381 0.459 125.107506 0.399 139.075317 1.074 152.046799 1.368 153.138718 14.519 167.070663 0.843 167.154739 0.499 173.515976 0.513 173.530975 0.558 173.534256 0.416 179.154648 0.584 181.169922 0.796 185.081253 1.25 195.022995 0.721 195.065445 100.0 195.10704 0.602 253.107529 16.327999 310.16507 0.412 393.239502 0.776 END IONS BEGIN IONS TITLE=CCMSLIB00010143094 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143094 SCANS=13370 53.038601 1.199 56.049545 0.733 58.06517 3.044 70.065132 2.958 72.080772 3.477 79.054214 3.419 81.033508 1.551 81.069893 1.637 82.065125 1.841 84.08078 6.928 85.075996 0.787 95.049133 2.266 96.056999 1.333 96.080765 5.962 98.096397 3.49 108.056908 0.608 108.080811 1.071 109.064873 2.451 110.096428 2.708 111.080925 0.721 111.091667 3.313 113.059837 0.66 122.036201 1.444 122.096664 1.061 124.051987 3.309 125.107216 0.88 137.023514 0.838 139.075424 7.156 151.038925 0.762 152.046875 9.268 153.138702 5.918 167.070618 3.545 173.530548 0.963 185.081055 5.596 195.065384 100.0 195.106949 0.631 253.10733 6.001 END IONS BEGIN IONS TITLE=CCMSLIB00010143095 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143095 SCANS=13371 173.515625 35.147999 173.534088 27.759001 195.065552 51.099998 605.309753 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143096 PEPMASS=605.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dilazep [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143096 SCANS=13372 58.065037 1.555 70.064919 1.568 72.080605 2.868 84.080582 2.778 96.080673 3.744 98.096329 2.682 111.09166 1.905 153.138641 12.496 167.070755 1.812 173.530975 1.553 195.065506 100.0 253.107758 15.192 END IONS BEGIN IONS TITLE=CCMSLIB00010143102 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143102 SCANS=13378 42.033909 8.408 43.041744 1.263 44.04948 1.073 55.054283 0.906 56.049519 6.401 57.057365 0.312 57.069931 0.209 58.061138 0.46 58.065067 87.196999 58.068192 1.628 58.071762 0.655 70.065147 2.868 71.072945 3.713 72.080772 0.304 84.080795 1.232 85.088547 2.159 100.103325 0.247 100.108208 0.199 100.111984 100.0 100.115067 1.113 100.119148 0.854 100.123489 0.83 100.127052 0.516 109.010773 0.108 113.038681 0.112 115.054291 0.497 116.049683 0.129 139.054337 1.872 140.04953 0.596 140.062134 0.299 142.065125 0.111 149.703079 0.155 149.706604 0.169 149.711243 0.123 149.713165 0.372 149.716171 0.511 149.718201 0.252 149.719772 0.285 149.728195 0.186 153.057587 0.193 154.065216 0.811 165.057587 0.2 166.065353 2.227 167.073166 8.346 171.02652 0.204 173.52356 0.346 173.525208 0.111 173.526321 0.279 179.073349 0.13 180.081055 0.222 183.068222 0.136 185.029526 0.18 186.037445 2.699 191.073257 0.124 193.052505 0.221 194.060226 0.307 195.06813 1.304 197.029556 0.177 198.03746 2.451 199.045288 4.313 208.112549 0.13 209.083939 0.861 210.037567 0.25 210.091705 6.01 211.045609 0.183 212.053162 0.22 214.032532 1.335 220.076324 0.118 226.086594 0.292 227.040451 2.647 228.048035 0.102 229.056046 2.701 236.107574 0.263 240.04805 0.124 242.063766 11.661 250.123199 0.145 251.130753 0.346 253.092453 0.205 284.111053 2.726 329.168854 23.547001 END IONS BEGIN IONS TITLE=CCMSLIB00010143103 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143103 SCANS=13379 42.033752 2.351 44.049335 1.211 56.049244 0.78 58.061138 0.833 58.064915 100.0 58.068386 2.95 58.071762 1.187 71.072685 0.7 85.088264 1.152 100.103325 0.447 100.111771 91.351997 100.119331 1.548 100.123489 1.504 100.127052 0.935 167.073135 0.616 173.523102 0.628 173.527298 0.506 186.037109 0.608 199.045242 2.513 209.084076 0.98 210.09169 7.273 214.032578 1.451 227.040604 3.658 229.056213 1.555 236.107727 0.476 242.063858 8.568 251.130676 0.627 284.111176 2.658 329.168854 42.673 END IONS BEGIN IONS TITLE=CCMSLIB00010143104 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143104 SCANS=13380 42.033756 2.351 44.049335 1.211 56.049244 0.78 58.06115 0.833 58.064915 100.0 58.068375 2.95 58.07177 1.187 71.072685 0.7 85.088264 1.152 100.111801 30.15 100.119308 0.469 100.123329 0.43 167.073135 0.616 173.524292 0.518 173.526489 0.506 186.037109 0.608 199.045242 2.513 209.084076 0.98 210.09169 7.273 214.032578 1.451 227.040604 3.658 229.056305 1.439 236.107727 0.476 242.063782 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010143105 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143105 SCANS=13381 42.03373 0.602 58.061119 0.504 58.06493 63.597 58.06839 1.958 58.071751 0.692 100.103325 0.49 100.111809 100.0 100.119141 1.478 100.123558 1.646 100.127045 1.024 173.522537 0.631 210.091644 0.813 229.05629 1.702 242.063904 9.379 251.130676 0.687 284.111511 2.68 329.169403 5.993 END IONS BEGIN IONS TITLE=CCMSLIB00010143106 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143106 SCANS=13382 58.064884 36.632999 58.06842 1.52 100.11171 100.0 100.119499 2.212 100.123459 2.037 100.127068 0.941 173.522644 0.897 173.528351 0.563 229.05571 0.674 242.063751 5.249 284.110901 3.798 329.168762 60.976002 END IONS BEGIN IONS TITLE=CCMSLIB00010143107 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143107 SCANS=13383 42.03373 2.351 44.049335 1.211 56.049244 0.78 58.06115 0.833 58.064884 100.0 58.068375 2.95 58.070045 2.719 58.07177 1.187 71.072685 0.7 85.088264 1.152 100.111763 30.15 100.119308 0.469 100.123329 0.43 167.073135 0.616 173.524292 0.518 186.037109 0.608 199.045197 2.513 209.084076 0.98 210.09166 7.273 214.0327 1.451 227.040573 3.658 229.05603 1.439 236.107727 0.476 242.063828 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010143108 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143108 SCANS=13384 42.03373 0.602 58.061119 0.504 58.064907 63.597 58.068401 1.958 58.070038 1.8 58.071751 0.692 100.103325 0.49 100.111778 100.0 100.119255 1.478 100.123558 1.646 100.127045 1.024 173.522537 0.631 210.091644 0.813 229.056122 1.702 242.063843 9.379 251.130676 0.687 284.11142 2.68 329.169281 5.993 END IONS BEGIN IONS TITLE=CCMSLIB00010143109 PEPMASS=329.168 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=MCE-DRUG NAME=Levomepromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 INCHIAUX=VRQVVMDWGGWHTJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143109 SCANS=13385 58.064896 36.632999 58.06842 1.52 58.069923 0.949 100.111725 100.0 100.119499 2.212 100.123459 2.037 100.127068 0.941 173.522644 0.897 229.05571 0.674 242.063828 5.249 284.110931 3.798 329.168823 60.976002 END IONS BEGIN IONS TITLE=CCMSLIB00010143110 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143110 SCANS=13386 42.033897 0.578 43.029175 0.503 44.049557 2.073 44.979439 39.283001 46.995087 0.961 53.038654 0.113 54.033897 0.386 55.934464 0.364 56.013149 0.1 56.049526 1.546 57.057373 0.229 57.987236 0.425 58.028698 0.152 58.995052 1.297 59.990299 7.644 61.010574 0.262 62.018375 0.223 65.03862 0.198 69.008415 0.1 69.044754 2.038 70.02877 2.209 70.995018 0.323 71.06041 0.354 71.99028 0.71 72.937218 0.081 73.010658 45.928001 73.013054 0.439 79.021095 0.639 82.028755 0.082 82.052711 0.108 85.969551 1.396 86.00592 0.61 87.906479 0.121 88.021561 7.531 97.010719 0.274 109.010689 0.541 113.016838 1.029 114.000885 1.677 115.023849 0.117 115.027672 0.751 115.032463 100.0 115.036278 1.098 115.039955 0.782 115.047028 0.569 115.051193 0.446 125.005661 0.229 127.032509 0.219 137.005615 0.241 141.005356 0.307 141.01178 44.393002 141.015091 0.077 141.018311 0.314 149.713608 0.196 149.715485 0.432 152.930344 0.102 153.000534 0.924 156.059219 0.081 164.016403 0.195 168.925293 1.187 168.995163 0.241 169.933029 0.115 173.524063 0.237 173.52948 0.22 183.91275 0.082 184.054169 1.785 185.928146 0.202 186.935944 0.612 194.027359 0.64 196.919998 0.528 197.910233 0.163 203.938889 0.077 210.022339 0.2 212.89798 0.193 213.923126 0.071 214.930923 0.14 228.928986 0.37 240.892395 0.104 246.938828 0.208 273.926971 0.944 291.936859 0.155 352.043121 1.966 END IONS BEGIN IONS TITLE=CCMSLIB00010143111 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143111 SCANS=13387 42.033768 0.604 44.049427 0.534 44.979321 1.454 56.049412 0.547 58.028622 0.306 61.010506 0.528 62.018375 0.449 73.010498 12.822 79.021049 1.287 88.021393 3.172 109.010651 0.69 113.016792 0.553 114.000824 0.642 115.032349 100.0 115.040428 1.575 115.047028 1.146 115.051193 0.899 125.005753 0.311 127.032494 0.441 137.005569 0.485 141.011734 33.433998 153.000504 1.861 164.016403 0.393 168.925354 1.078 168.995163 0.484 173.52475 0.454 173.52948 0.444 184.054138 3.594 185.928238 0.312 186.935974 1.232 194.02742 1.289 196.919556 0.423 197.910172 0.327 210.022339 0.402 212.89798 0.389 228.928986 0.745 246.938828 0.419 273.927155 1.901 291.936859 0.313 352.043121 3.958 END IONS BEGIN IONS TITLE=CCMSLIB00010143112 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143112 SCANS=13388 42.033768 0.724 44.049427 0.64 44.979321 1.742 56.049412 0.656 58.028622 0.367 61.010506 0.633 62.018375 0.538 73.010498 15.363 79.021088 1.542 88.021393 3.8 109.010651 0.827 113.016792 0.663 114.000824 0.769 115.032379 100.0 115.040375 1.477 115.051193 0.893 125.005753 0.373 127.032494 0.528 137.005569 0.581 141.011765 33.463001 153.000519 2.23 164.016403 0.471 168.925354 1.291 168.995163 0.58 173.530304 0.367 185.928238 0.374 186.935974 1.477 196.919556 0.507 197.910172 0.392 212.89798 0.466 END IONS BEGIN IONS TITLE=CCMSLIB00010143113 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143113 SCANS=13389 73.01062 0.501 79.021034 1.227 115.032349 100.0 115.040451 1.428 115.047028 1.146 115.051315 0.899 141.011734 33.433998 153.000473 0.703 173.5289 0.444 184.054214 1.873 194.027374 1.289 210.022339 0.402 228.929108 0.745 246.938721 0.419 273.927094 1.489 END IONS BEGIN IONS TITLE=CCMSLIB00010143114 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143114 SCANS=13390 79.020988 0.464 115.032333 100.0 115.040459 1.704 115.047035 1.147 115.051056 0.869 141.011719 29.726999 173.52475 0.491 184.054092 3.888 194.027481 1.037 228.928757 0.458 246.938995 0.333 273.927216 2.057 291.936859 0.339 352.043121 4.282 END IONS BEGIN IONS TITLE=CCMSLIB00010143115 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143115 SCANS=13391 42.033752 0.724 44.04945 0.64 44.97929 1.742 56.049412 0.656 58.028622 0.367 61.010494 0.619 62.018333 0.538 73.010483 15.363 79.021133 0.934 88.021362 3.8 109.010651 0.827 113.016693 0.663 114.000771 0.769 115.032349 100.0 115.040276 1.477 115.051331 0.893 125.005753 0.373 127.032494 0.528 137.00563 0.453 141.011734 33.463001 153.000458 2.23 164.016373 0.471 168.925354 1.001 168.995483 0.58 173.530304 0.367 185.928162 0.364 186.935806 1.061 212.898422 0.412 END IONS BEGIN IONS TITLE=CCMSLIB00010143116 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143116 SCANS=13392 73.01062 0.501 79.020973 0.886 115.032333 100.0 115.040398 1.428 115.047028 1.146 115.051262 0.899 141.011719 33.433998 153.000427 0.703 173.528168 0.444 184.05423 1.873 194.027405 1.289 210.022339 0.402 228.928848 0.506 273.926788 1.222 END IONS BEGIN IONS TITLE=CCMSLIB00010143117 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=MCE-DRUG NAME=meloxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 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=3 SPECTRUMID=CCMSLIB00010143117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143117 SCANS=13393 79.021027 0.427 115.03231 100.0 115.040421 1.704 115.047035 1.147 115.051125 0.869 141.011688 29.726999 173.524658 0.491 184.054123 3.888 194.027405 1.037 228.928635 0.458 246.939209 0.314 273.927063 1.977 291.936859 0.339 352.042969 4.282 END IONS BEGIN IONS TITLE=CCMSLIB00010143118 PEPMASS=768.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pentagastrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 INCHIAUX=NEYNJQRKHLUJRU-DZUOILHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143118 SCANS=13394 56.049332 13.831 61.010494 10.691 70.028496 3.218 91.054047 2.61 99.055168 64.639 103.054176 4.783 104.052757 16.114 115.032402 17.167999 115.054176 4.045 117.028137 5.92 117.057205 3.428 120.080803 60.388 120.090775 2.96 126.055138 3.622 130.065262 25.927999 132.080872 39.810001 141.011871 5.79 141.066025 3.318 142.065369 5.062 144.080933 13.637 149.702103 1.981 149.711502 2.897 149.715988 6.436 149.718704 3.193 149.72673 2.115 154.065445 4.137 158.084183 4.711 159.091934 100.0 160.075546 3.087 165.102676 11.635 169.076492 16.830999 170.06041 27.18 170.097092 3.321 171.092087 34.755001 173.512482 2.823 173.523315 8.777 173.530762 5.961 174.058716 4.908 174.092514 3.752 175.08728 4.299 183.092285 16.877001 184.076401 3.355 187.087036 28.681 195.092392 6.191 200.071503 2.701 201.069336 5.548 201.102936 24.188 211.08754 3.016 213.103058 8.218 229.098282 6.676 230.129822 20.572001 235.109085 5.984 241.097763 2.957 247.076035 3.775 258.124451 29.812 352.04126 3.053 354.040558 4.044 389.166595 4.186 411.169678 3.219 504.189911 2.692 668.286133 5.273 END IONS BEGIN IONS TITLE=CCMSLIB00010143119 PEPMASS=768.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pentagastrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 INCHIAUX=NEYNJQRKHLUJRU-DZUOILHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143119 SCANS=13395 56.049332 13.831 61.010494 10.691 70.028496 3.218 91.054047 2.61 99.055161 64.639 103.054176 4.783 104.052757 16.114 115.032402 17.167999 115.054176 4.045 117.028137 5.92 117.057205 3.428 120.080803 60.388 120.090775 2.96 126.055138 3.622 130.065262 25.927999 132.080872 39.810001 141.011871 5.79 141.066025 3.318 142.065384 5.062 144.080933 13.637 149.719467 2.515 154.065445 4.137 158.084183 4.711 159.091934 100.0 160.075546 3.087 165.102676 11.635 169.076492 16.830999 170.060425 27.18 170.097092 3.321 171.092102 34.755001 173.512482 2.823 173.522797 8.255 173.530762 5.961 174.058716 4.908 174.092514 3.752 175.08728 4.299 183.092285 16.877001 184.076401 3.355 187.087067 28.681 195.092392 6.191 200.071503 2.701 201.069336 5.548 201.102966 24.188 211.08754 3.016 213.103058 8.218 229.098282 6.676 230.129898 20.572001 235.109085 5.984 241.097763 2.957 247.076035 3.775 258.124451 29.812 352.04126 3.053 354.040558 4.044 389.166595 4.186 411.169678 3.219 504.189911 2.692 668.286133 5.273 END IONS BEGIN IONS TITLE=CCMSLIB00010143120 PEPMASS=768.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pentagastrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 INCHIAUX=NEYNJQRKHLUJRU-DZUOILHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143120 SCANS=13396 56.049332 13.831 61.010494 10.691 70.028496 3.218 91.054047 2.61 99.055161 64.639 103.054176 4.783 104.052757 16.114 115.032379 17.167999 115.054176 4.045 117.028137 5.92 117.057205 3.428 120.08078 60.388 120.090775 2.96 126.055138 3.622 130.065262 25.927999 132.080872 39.810001 141.011871 5.79 141.066025 3.318 142.065384 5.062 144.080933 13.637 154.065445 4.137 158.084183 4.711 159.091934 100.0 160.075546 3.087 169.076492 16.830999 170.060425 27.18 170.097092 3.321 171.092102 34.755001 173.512482 2.823 173.530762 5.961 174.058716 4.908 174.092514 3.752 175.08728 4.299 183.092285 16.877001 184.076401 3.355 187.087067 28.681 195.092392 6.191 200.071503 2.701 201.069336 5.548 201.102966 24.188 211.08754 3.016 213.103058 8.218 229.09819 6.676 230.129883 20.572001 235.109085 5.984 241.097321 2.753 END IONS BEGIN IONS TITLE=CCMSLIB00010143121 PEPMASS=768.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pentagastrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 INCHIAUX=NEYNJQRKHLUJRU-DZUOILHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143121 SCANS=13397 173.521866 86.932999 258.124176 100.0 352.04126 34.874001 354.039917 38.005001 504.187653 30.759001 668.286133 60.236 END IONS BEGIN IONS TITLE=CCMSLIB00010143122 PEPMASS=768.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=pentagastrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O INCHI=InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 INCHIAUX=NEYNJQRKHLUJRU-DZUOILHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143122 SCANS=13398 115.032509 11.95 120.081192 10.155 149.719467 8.437 165.102676 39.027 173.523651 27.688999 229.098389 20.073999 230.130005 11.513 241.098175 9.92 247.076035 12.662 258.124512 100.0 354.041107 13.564 389.166595 14.04 411.169678 10.797 504.192261 8.583 END IONS BEGIN IONS TITLE=CCMSLIB00010143123 PEPMASS=244.093 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=MCE-DRUG NAME=cytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143123 SCANS=13399 40.018272 6.351 41.026104 0.032 41.038517 0.156 42.033916 6.383 43.017769 0.248 43.029163 0.906 43.054123 0.101 44.013168 0.539 44.049454 0.165 45.033417 0.183 52.015953 0.036 52.018227 12.482 52.020916 0.044 55.017719 0.371 57.03336 0.515 57.069744 0.251 61.028206 0.104 62.018261 0.067 62.059948 0.196 67.029068 8.712 67.031189 0.072 68.013077 6.926 68.015236 0.054 69.008339 0.278 69.033302 0.219 69.044708 10.838 69.046951 0.111 71.012527 0.22 71.023994 0.732 73.028107 0.09 85.028313 0.128 85.039673 0.06 94.040001 5.794 94.042747 0.065 95.015289 0.036 95.018883 0.033 95.023979 37.918999 95.026703 0.536 95.031044 0.076 95.033913 0.049 112.029037 0.039 112.031944 0.219 112.035515 0.029 112.04184 0.13 112.045982 0.513 112.050461 100.0 112.052643 0.425 112.055183 0.855 112.057968 0.875 112.060425 0.073 112.064377 0.483 112.068451 0.42 112.070702 0.033 112.074028 0.188 112.078865 0.09 113.034698 0.038 133.04921 0.085 149.716904 0.213 244.092697 0.168 244.264236 1.109 END IONS BEGIN IONS TITLE=CCMSLIB00010143124 PEPMASS=244.093 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=MCE-DRUG NAME=cytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143124 SCANS=13400 40.01823 0.2 41.038517 0.321 42.033794 0.717 43.017769 0.51 43.054123 0.208 44.049454 0.34 45.033417 0.376 52.018097 0.876 55.017719 0.763 57.03336 1.059 57.069744 0.515 61.028206 0.214 62.018261 0.137 62.059948 0.404 67.028885 0.86 68.012886 0.684 69.033302 0.451 69.044525 4.316 71.012527 0.451 71.023865 0.198 73.028107 0.184 85.028313 0.264 94.03981 1.519 95.023788 11.214 95.031342 0.157 112.031944 0.45 112.050339 100.0 112.058052 1.798 112.064384 0.992 112.068466 0.863 112.074028 0.386 112.078865 0.185 133.04921 0.174 149.716904 0.438 244.092697 0.346 244.264236 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010143125 PEPMASS=244.093 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=MCE-DRUG NAME=cytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143125 SCANS=13401 40.01823 0.295 41.038517 0.473 42.033794 1.059 43.017769 0.753 43.054123 0.308 44.049454 0.502 45.033417 0.556 52.018097 1.293 55.017719 1.127 57.03336 1.563 57.069725 0.761 61.028206 0.316 62.018261 0.203 62.060093 0.192 67.028885 1.27 68.012886 1.01 69.033302 0.666 69.044525 6.374 71.012527 0.666 71.023865 0.293 73.028107 0.272 85.028313 0.39 94.03981 2.243 95.023788 16.559999 95.031342 0.231 112.03199 0.436 112.050354 100.0 112.057938 1.668 112.064445 0.913 112.068474 0.862 112.074158 0.387 END IONS BEGIN IONS TITLE=CCMSLIB00010143126 PEPMASS=244.093 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=MCE-DRUG NAME=cytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143126 SCANS=13402 62.05991 0.169 112.031944 0.403 112.050346 100.0 112.058113 1.798 112.064354 0.992 112.068535 0.863 112.07399 0.378 112.07888 0.177 133.04921 0.174 244.092697 0.346 244.264252 2.279 END IONS BEGIN IONS TITLE=CCMSLIB00010143127 PEPMASS=244.093 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=MCE-DRUG NAME=cytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143127 SCANS=13403 57.069805 0.163 62.059917 0.404 95.023941 0.265 112.031921 0.45 112.050323 100.0 112.05806 1.647 112.064369 0.993 112.068398 0.839 112.073975 0.386 112.07885 0.185 149.716904 0.439 244.264206 1.686 END IONS BEGIN IONS TITLE=CCMSLIB00010143128 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=MCE-DRUG NAME=Laurocapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143128 SCANS=13404 41.03857 7.347 42.033909 0.411 43.017925 0.327 43.054195 6.343 44.013161 13.109 44.0494 1.058 46.028679 0.738 51.02298 1.07 53.038609 0.849 54.033852 0.484 55.017834 1.191 55.054218 3.969 56.049515 0.552 57.069752 13.879 62.018284 0.612 67.054092 1.733 68.049347 1.554 69.069748 11.664 70.065018 0.608 71.049126 0.283 71.08535 3.087 72.080605 1.392 77.038559 1.049 78.013199 0.961 79.0541 13.831 80.049446 1.288 81.057274 1.378 84.959534 0.829 86.09639 0.963 95.049103 1.752 96.080711 15.608 97.064697 2.328 98.096298 0.831 114.091278 63.807999 134.096344 0.623 149.712631 0.747 221.896957 1.335 282.279633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143129 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=MCE-DRUG NAME=Laurocapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143129 SCANS=13405 41.038521 7.347 43.054173 6.343 44.013023 1.56 44.0494 1.058 46.028679 0.738 55.017746 0.845 55.054092 2.524 57.069752 13.879 62.018284 0.612 67.053986 1.733 68.04924 1.554 69.069679 11.664 70.064934 0.608 71.08535 3.087 72.080544 1.392 78.013199 0.961 79.054008 13.831 84.959534 0.829 86.096382 0.963 95.048965 1.106 96.080574 9.689 97.064636 2.328 98.096298 0.831 114.091225 27.903 134.096344 0.623 149.712631 0.747 221.896957 1.335 282.279633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143130 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=MCE-DRUG NAME=Laurocapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143130 SCANS=13406 41.038521 26.33 43.054173 22.731001 44.013023 5.59 44.0494 3.792 46.028679 2.644 55.017746 3.03 55.054092 9.045 57.069752 49.741001 62.018284 2.193 67.053986 6.212 68.04924 5.571 69.069679 41.804001 70.064934 2.178 71.08535 11.064 72.080544 4.988 78.013199 3.446 79.054008 49.568001 84.959534 2.97 86.096382 3.451 95.048965 3.964 96.080574 34.726002 97.064636 8.344 98.096298 2.979 114.091232 100.0 134.096344 2.232 282.279938 5.303 END IONS BEGIN IONS TITLE=CCMSLIB00010143131 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=MCE-DRUG NAME=Laurocapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143131 SCANS=13407 114.091133 1.767 149.712631 0.747 221.896957 1.335 282.279633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143132 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=MCE-DRUG NAME=Laurocapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143132 SCANS=13408 41.038517 26.33 43.054169 22.731001 44.013012 3.021 44.049397 3.792 46.028679 2.644 55.0177 3.007 55.054092 9.045 57.069748 49.741001 67.053993 5.804 68.049232 4.861 69.069672 39.945 70.064934 2.178 71.08535 11.064 72.080704 2.588 78.013161 3.328 79.054008 49.568001 84.959526 2.97 86.096535 2.437 95.048935 3.375 96.080582 34.726002 97.064713 8.344 98.096336 2.979 114.091225 100.0 282.279663 5.303 END IONS BEGIN IONS TITLE=CCMSLIB00010143133 PEPMASS=526.244 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=MCE-DRUG NAME=Sonolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C INCHI=InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 INCHIAUX=QIUASFSNWYMDFS-NILGECQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143133 SCANS=13409 45.033531 33.051998 52.018196 8.298 67.029076 5.699 69.044739 9.123 70.065117 7.305 82.028679 5.296 94.03997 4.892 94.065102 5.172 95.023964 36.986 96.080719 12.654 112.050453 88.165001 113.053902 4.701 115.054169 5.761 120.080254 10.248 124.075516 9.5 140.070572 18.815001 149.71347 8.245 149.716019 41.389999 149.718369 10.077 154.086349 5.757 157.101608 10.026 162.091324 6.227 173.520538 18.221001 173.524155 21.671 173.528458 15.404 173.531693 11.181 176.070831 11.298 178.086136 12.699 183.080521 4.675 192.102081 5.85 195.116699 13.132 207.116745 10.389 209.095932 4.901 210.091309 4.635 219.115997 9.194 221.096268 7.039 260.107544 9.061 294.113647 9.199 294.149414 5.961 336.159912 39.880001 337.167633 22.221001 348.195801 8.369 376.191681 24.122999 388.192078 16.766001 404.184814 10.376 406.203979 9.081 408.216858 19.146999 438.228607 100.0 526.242554 10.072 END IONS BEGIN IONS TITLE=CCMSLIB00010143134 PEPMASS=526.244 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=MCE-DRUG NAME=Sonolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C INCHI=InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 INCHIAUX=QIUASFSNWYMDFS-NILGECQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143134 SCANS=13410 96.080711 12.654 112.050331 42.458 120.080254 10.248 124.075516 9.5 140.070618 18.815001 157.101608 10.026 173.520538 18.221001 173.528458 15.404 173.531693 11.181 176.070831 11.298 178.086136 12.699 195.116699 13.132 207.116745 10.389 219.115997 9.194 260.107697 9.061 294.113647 9.199 336.160339 39.880001 337.168213 15.256 376.192139 24.122999 388.192078 16.766001 404.184814 10.376 406.203979 9.081 438.228607 100.0 526.242554 10.072 END IONS BEGIN IONS TITLE=CCMSLIB00010143135 PEPMASS=526.244 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=MCE-DRUG NAME=Sonolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C INCHI=InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 INCHIAUX=QIUASFSNWYMDFS-NILGECQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143135 SCANS=13411 96.080711 36.796001 112.050316 100.0 120.080254 29.799 124.075516 27.625999 140.070694 26.353001 157.101608 29.155001 173.528458 44.792999 176.070831 32.853001 178.086136 36.928001 195.116699 38.186001 207.116745 30.209 219.115997 26.736 260.107697 26.349001 294.113647 26.749001 336.160675 55.665001 337.169067 41.720001 END IONS BEGIN IONS TITLE=CCMSLIB00010143136 PEPMASS=526.244 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=MCE-DRUG NAME=Sonolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C INCHI=InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 INCHIAUX=QIUASFSNWYMDFS-NILGECQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143136 SCANS=13412 112.050285 53.331001 140.070572 23.632999 173.531693 14.045 336.160187 50.092999 337.167389 19.163 376.192139 30.299999 388.191132 21.059 406.203979 11.407 438.228271 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143137 PEPMASS=526.244 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=MCE-DRUG NAME=Sonolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C INCHI=InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 INCHIAUX=QIUASFSNWYMDFS-NILGECQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143137 SCANS=13413 112.050423 24.864 173.520538 18.221001 388.193329 12.855 404.184814 10.376 438.228882 100.0 526.242554 10.072 END IONS BEGIN IONS TITLE=CCMSLIB00010143138 PEPMASS=495.227 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=MCE-DRUG NAME=nazartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1 INCHIAUX=IOMMMLWIABWRKL-WUTDNEBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143138 SCANS=13414 41.038643 2.016 42.033897 21.42 43.017906 4.0 44.049515 8.33 51.022976 1.167 52.030804 2.942 53.03862 5.118 54.033875 1.392 55.017879 4.498 55.054256 2.187 56.049503 1.635 57.033512 0.744 57.069897 5.839 58.065128 33.446999 65.038582 1.498 67.041611 9.883 67.054192 10.868 68.049454 7.104 69.033432 9.774 69.057297 1.333 69.069847 0.651 70.065063 1.986 79.041649 0.876 79.054214 2.326 80.049408 12.008 81.033455 0.8 81.069778 2.899 82.065048 60.450001 84.044342 0.712 84.080711 100.0 84.082985 1.188 84.086029 1.456 85.064735 13.82 91.054207 0.96 93.057312 1.423 93.069824 0.656 94.065079 29.271999 95.049202 0.722 96.044395 1.353 96.08075 1.232 98.096375 19.427 106.065147 0.801 108.080719 1.261 109.052307 0.542 110.060127 0.807 110.096397 1.539 112.075623 95.686996 112.080215 0.71 112.082237 2.028 114.09137 1.995 120.044243 1.938 120.080765 2.5 122.060074 1.439 123.091698 0.738 134.044724 1.14 134.096436 3.256 136.112152 4.239 146.096436 0.525 149.712051 0.566 149.714966 1.847 149.717834 1.36 149.720001 0.731 152.107178 1.952 164.107132 62.687 166.122803 0.615 166.159012 0.829 173.523438 2.185 173.526871 1.617 179.154327 0.511 209.128845 1.008 209.160553 0.554 209.165131 85.731003 287.07074 1.908 495.228271 8.243 END IONS BEGIN IONS TITLE=CCMSLIB00010143139 PEPMASS=495.227 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=MCE-DRUG NAME=nazartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1 INCHIAUX=IOMMMLWIABWRKL-WUTDNEBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143139 SCANS=13415 42.033806 3.033 44.049385 3.316 58.065014 8.455 67.041435 1.642 67.054031 2.049 69.033295 3.713 70.065002 2.076 80.04924 5.537 81.069611 1.764 82.064926 30.701 84.08062 83.124001 84.086029 1.522 85.064522 3.343 94.064926 22.360001 98.096291 15.074 110.096336 1.161 112.075562 100.0 112.082237 2.119 114.091377 2.085 120.044243 2.025 120.080696 1.372 134.044724 1.191 134.096298 1.19 136.112152 3.337 152.107407 1.76 164.107147 39.132999 173.523361 2.195 173.527786 1.689 209.165146 66.030998 287.07074 1.994 495.228271 8.614 END IONS BEGIN IONS TITLE=CCMSLIB00010143140 PEPMASS=495.227 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=MCE-DRUG NAME=nazartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1 INCHIAUX=IOMMMLWIABWRKL-WUTDNEBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143140 SCANS=13416 42.033806 3.649 44.049385 3.989 58.064945 10.172 67.041435 1.976 67.054031 2.465 69.033295 4.466 70.064903 2.497 80.04924 6.661 81.069611 2.122 82.064903 36.933998 84.080574 100.0 84.086029 1.831 85.064522 4.021 94.064903 26.9 98.096245 18.135 110.096336 1.396 112.075516 72.769997 120.044243 2.436 120.080696 1.65 134.096298 1.431 136.112152 4.015 164.107132 14.799 173.527786 2.032 END IONS BEGIN IONS TITLE=CCMSLIB00010143141 PEPMASS=495.227 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=MCE-DRUG NAME=nazartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1 INCHIAUX=IOMMMLWIABWRKL-WUTDNEBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143141 SCANS=13417 58.065121 6.116 70.06517 1.199 82.065102 3.866 84.080742 48.213001 94.065071 5.605 98.09642 13.339 112.075668 100.0 112.082237 2.119 114.091377 2.085 152.107407 1.76 164.107239 39.132999 209.165207 60.123001 287.07074 1.994 END IONS BEGIN IONS TITLE=CCMSLIB00010143142 PEPMASS=495.227 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=MCE-DRUG NAME=nazartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1 INCHIAUX=IOMMMLWIABWRKL-WUTDNEBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143142 SCANS=13418 58.064949 1.608 84.080467 17.947001 94.064796 2.736 98.096077 7.475 112.075401 78.600998 134.044724 1.804 164.106918 21.999001 173.523361 3.324 209.165085 100.0 495.228271 13.046 END IONS BEGIN IONS TITLE=CCMSLIB00010143143 PEPMASS=120.066 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=MCE-DRUG NAME=D-Allothreonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-PWNYCUMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143143 SCANS=13419 41.038639 0.146 42.033791 0.964 44.97929 1.228 45.987106 1.488 46.02874 1.453 46.994923 15.328 46.998669 0.357 56.049404 29.705 56.054283 0.46 56.964687 1.04 57.033428 3.043 57.057293 0.176 58.065041 0.497 61.010506 6.036 62.01833 2.57 62.989773 2.697 63.997578 43.66 64.001297 0.799 64.003639 0.794 67.992767 0.192 69.486526 0.137 74.023529 1.545 74.059784 19.771 74.064575 0.374 74.067093 0.277 75.043945 0.461 76.998062 1.358 78.491791 0.259 79.014786 0.293 79.020966 100.0 79.026039 2.057 79.029266 1.469 79.031639 1.038 79.034752 0.439 84.044273 6.018 85.028366 0.218 86.003349 4.808 86.992981 0.282 87.49691 1.456 88.506119 0.871 95.008629 1.439 96.502281 0.772 97.511345 2.48 102.054749 22.535999 102.061668 0.361 106.516632 0.474 109.490974 0.191 120.055946 0.227 120.065369 3.15 END IONS BEGIN IONS TITLE=CCMSLIB00010143144 PEPMASS=120.066 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=MCE-DRUG NAME=D-Allothreonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-PWNYCUMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143144 SCANS=13420 42.033772 0.964 44.97929 1.228 45.987106 1.488 46.028687 0.798 46.994923 15.328 46.998669 0.357 56.049328 22.087999 56.054283 0.46 56.964649 1.04 57.033348 1.548 58.064949 0.322 61.010506 6.036 62.01833 2.57 62.989765 2.697 63.997578 43.66 64.001297 0.799 64.003639 0.794 67.992767 0.192 74.023399 0.641 74.059776 19.771 74.064575 0.374 74.067093 0.277 75.043945 0.461 76.998024 1.358 78.491844 0.211 79.014786 0.293 79.020966 100.0 79.026039 2.057 79.029266 1.469 79.031639 1.038 79.034752 0.439 84.044189 3.56 86.003319 4.808 86.992981 0.282 87.49691 1.456 88.506119 0.871 95.008606 1.439 96.502281 0.772 97.511345 2.48 102.054703 22.535999 102.061668 0.361 106.516632 0.474 109.490974 0.191 120.055946 0.227 120.065369 3.15 END IONS BEGIN IONS TITLE=CCMSLIB00010143145 PEPMASS=120.066 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=MCE-DRUG NAME=D-Allothreonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-PWNYCUMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143145 SCANS=13421 42.033772 2.208 44.97929 2.813 45.987106 3.409 46.02874 0.72 46.994923 35.108002 46.998669 0.817 56.049355 11.641 56.964661 2.383 57.033352 1.168 61.010513 13.824 62.018333 5.887 62.989765 6.178 63.997578 100.0 64.001297 1.83 64.003639 1.818 64.005379 0.957 74.059853 0.781 75.043945 1.055 78.491844 0.483 79.021034 24.836 79.0261 0.486 86.992981 0.646 87.49691 3.336 95.008659 0.808 96.502281 1.768 END IONS BEGIN IONS TITLE=CCMSLIB00010143146 PEPMASS=120.066 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=MCE-DRUG NAME=D-Allothreonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-PWNYCUMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143146 SCANS=13422 46.028667 0.876 56.049328 24.247999 56.052498 0.483 56.054276 0.505 56.964611 0.26 57.03334 1.7 58.064926 0.326 61.010483 2.364 62.018311 0.307 63.997578 3.311 74.023445 0.704 74.059784 18.568001 74.064583 0.35 74.067116 0.262 76.998047 1.491 79.014763 0.285 79.020973 100.0 79.02607 2.079 79.029274 1.613 79.031609 1.011 79.034683 0.396 84.044205 3.908 86.003334 5.278 88.506248 0.299 95.008606 1.58 97.511398 1.055 102.054718 16.177 102.061913 0.245 106.516747 0.255 120.065437 1.231 END IONS BEGIN IONS TITLE=CCMSLIB00010143147 PEPMASS=120.066 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=MCE-DRUG NAME=D-Allothreonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-PWNYCUMCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143147 SCANS=13423 46.028687 0.713 56.049316 16.461 56.052406 0.311 56.054291 0.316 57.033356 1.28 58.064972 0.322 61.010494 0.923 63.997566 0.97 67.992767 0.192 74.023331 0.483 74.059769 19.771 74.064568 0.374 74.06707 0.277 76.998001 1.012 79.014801 0.293 79.02095 100.0 79.026001 2.057 79.029259 1.354 79.031662 1.038 79.034805 0.439 84.044167 3.16 86.003304 3.322 88.506073 0.871 95.008591 1.118 97.511322 2.48 102.054695 22.535999 102.061523 0.361 106.516579 0.474 109.490974 0.191 120.055946 0.227 120.065346 3.15 END IONS BEGIN IONS TITLE=CCMSLIB00010143148 PEPMASS=147.113 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=MCE-DRUG NAME=DL-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143148 SCANS=13424 41.038582 1.124 42.033817 1.769 43.017754 0.302 43.041725 0.127 44.013157 0.32 53.038628 0.098 55.054192 4.451 56.049431 34.083 56.051567 0.231 56.054268 0.451 57.033428 0.163 57.069767 0.591 64.926994 0.19 65.038452 0.642 67.054085 4.975 68.049461 0.253 69.057175 1.104 74.023392 0.335 82.06501 0.509 84.044357 8.568 84.046722 0.144 84.06855 0.232 84.073502 0.22 84.080658 100.0 84.083023 1.638 84.08596 1.667 84.0895 1.006 84.092209 0.708 84.095749 0.327 85.028366 0.251 85.064651 0.448 101.070732 0.331 101.10701 0.429 102.054932 0.242 102.091064 0.338 112.075623 0.346 129.102188 1.35 130.049835 3.976 130.080338 0.225 130.086166 42.388 130.088455 0.235 130.090714 0.434 130.094971 0.503 130.109116 0.277 147.076843 0.436 147.112747 6.441 149.717789 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010143149 PEPMASS=147.113 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=MCE-DRUG NAME=DL-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143149 SCANS=13425 41.038517 1.468 42.033756 2.311 43.017754 0.394 55.054077 3.272 56.049324 29.049999 56.054268 0.589 57.033363 0.213 57.069698 0.771 64.926994 0.248 65.038383 0.839 67.054016 6.498 68.04953 0.203 69.057091 1.442 74.023392 0.437 82.064896 0.544 84.04422 5.553 84.06855 0.304 84.073822 0.288 84.080536 100.0 84.08606 2.177 84.089661 1.314 84.092209 0.924 84.095749 0.427 85.064621 0.585 101.070732 0.433 101.10701 0.561 102.091064 0.442 112.075562 0.452 129.102127 1.763 130.049774 5.192 130.08609 46.868 130.095276 0.657 130.109116 0.362 147.076843 0.569 147.112747 8.412 149.717789 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010143150 PEPMASS=147.113 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=MCE-DRUG NAME=DL-Lysine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143150 SCANS=13426 41.038517 2.455 42.033756 3.863 43.017754 0.659 55.054077 5.47 56.049324 48.566002 56.052525 0.843 56.054268 0.984 57.033363 0.357 57.069698 1.29 64.926994 0.414 65.038383 1.402 67.054016 10.863 68.04953 0.339 69.057091 2.411 74.023392 0.731 82.064896 0.909 84.044205 5.012 84.080544 100.0 84.086105 1.72 84.089653 1.557 84.092148 0.849 84.095734 0.467 END IONS BEGIN IONS TITLE=CCMSLIB00010143151 PEPMASS=147.113 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=MCE-DRUG NAME=DL-Lysine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143151 SCANS=13427 84.044197 5.062 84.07383 0.36 84.080513 100.0 84.086082 1.996 84.089577 1.357 84.092178 0.958 84.095688 0.48 85.064621 0.522 101.070732 0.574 101.10701 0.744 102.091049 0.586 112.0756 0.304 129.102097 2.34 130.049774 6.89 130.086075 62.198002 130.095276 0.871 130.109116 0.481 147.076706 0.755 147.112732 11.163 END IONS BEGIN IONS TITLE=CCMSLIB00010143152 PEPMASS=147.113 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=MCE-DRUG NAME=DL-Lysine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143152 SCANS=13428 56.04937 0.461 67.054024 0.405 84.044243 5.553 84.06855 0.304 84.073814 0.288 84.080544 100.0 84.086014 2.177 84.089729 1.314 84.092262 0.924 84.095818 0.427 85.064621 0.585 101.070724 0.269 102.09108 0.359 112.075539 0.452 129.102188 0.972 130.049789 3.054 130.086121 27.215 130.095276 0.459 147.077164 0.232 147.112793 2.511 149.717789 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010143153 PEPMASS=204.098 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=MCE-DRUG NAME=Glycyl-l-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 INCHIAUX=PNMUAGGSDZXTHX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143153 SCANS=13429 41.038643 10.213 42.03389 1.071 42.511425 0.197 43.017895 0.665 43.041725 0.08 44.013134 1.281 44.049515 0.063 45.033569 0.089 47.012814 0.106 50.015152 0.096 51.022961 2.201 52.018211 0.081 53.038589 2.905 54.033844 1.259 55.017864 0.661 56.049461 26.091 56.052307 0.142 56.964645 0.752 57.033501 0.389 57.057304 0.14 58.065144 0.073 66.033813 1.188 67.041679 0.068 68.042191 0.05 68.045746 0.087 68.049416 81.68 68.051842 0.877 68.054932 0.196 68.057739 0.146 69.033447 0.236 69.057266 0.075 70.02874 0.191 74.023544 0.155 75.055092 15.486 75.059845 0.342 75.062706 0.233 75.06488 0.158 76.039383 0.108 78.033783 4.877 80.049408 0.138 81.044708 0.11 83.06031 2.055 84.037819 0.258 84.039772 0.058 84.044281 100.0 84.046608 1.287 84.049644 2.018 84.053169 1.177 84.055984 1.121 84.05925 0.284 84.062813 0.26 84.959465 1.565 85.028282 1.139 85.039619 0.229 85.052132 0.085 86.060028 0.364 94.028694 0.088 95.012672 0.124 95.060303 0.121 96.044334 6.459 96.047119 0.071 97.028488 0.06 97.075905 0.049 101.070808 1.943 102.054863 0.973 102.969933 0.213 106.028702 0.616 112.03933 0.074 113.023331 0.142 113.070778 0.231 114.050209 0.123 114.054947 23.517 114.059082 0.269 114.060982 0.066 123.055298 0.073 124.039268 12.201 124.041634 0.114 124.044044 0.139 125.070786 0.266 129.054596 0.097 129.065796 3.937 129.077316 0.104 130.044098 0.268 130.049789 59.43 130.051804 0.341 130.055176 0.223 130.05896 0.666 130.067398 0.496 130.072601 0.452 130.079346 0.164 130.085815 0.137 141.065826 2.937 142.049881 1.033 147.076355 14.024 147.102631 0.075 149.714905 0.196 149.717514 0.107 149.720367 0.165 152.03421 6.322 158.092392 0.406 159.076462 1.43 162.973755 0.909 169.060898 6.662 170.010529 0.355 170.017456 0.256 170.031326 0.112 170.033844 0.181 170.036301 0.627 170.044846 80.834 170.052338 0.577 170.055954 0.185 170.058243 0.077 170.060562 0.078 170.071243 0.306 170.079208 0.422 170.088898 0.159 173.523392 0.093 173.525604 0.047 180.984299 0.738 186.087524 2.542 187.071503 23.778999 187.102951 0.106 187.111069 0.172 188.106995 0.114 204.098206 5.601 204.135483 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010143154 PEPMASS=204.098 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=MCE-DRUG NAME=Glycyl-l-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 INCHIAUX=PNMUAGGSDZXTHX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143154 SCANS=13430 41.038532 0.668 42.509956 0.106 42.512039 0.109 43.017792 0.123 44.013046 0.173 53.03846 0.705 54.033669 0.141 56.049339 7.324 56.052597 0.142 56.964645 0.752 57.033424 0.122 68.049278 12.892 68.053436 0.278 68.055725 0.196 68.057739 0.146 75.055069 15.486 75.059845 0.342 75.062706 0.233 75.06488 0.158 76.039406 0.108 78.033638 0.704 80.049355 0.138 83.060165 0.345 84.037399 0.258 84.044167 100.0 84.049759 2.018 84.053169 1.177 84.055984 1.121 84.05925 0.284 84.062813 0.26 84.959465 1.565 85.028175 1.139 95.012589 0.124 96.044205 3.119 101.070747 1.943 102.054726 0.97 102.969933 0.213 113.070641 0.231 114.054771 1.381 124.039162 1.999 125.070732 0.266 129.054596 0.097 129.065704 3.937 129.077316 0.104 130.049728 59.43 130.059128 0.666 130.067398 0.496 130.072601 0.452 130.079346 0.164 130.085815 0.137 141.065781 2.937 142.049805 1.033 147.07637 14.024 147.102631 0.075 149.714218 0.196 149.720367 0.165 152.034134 3.727 158.092392 0.406 159.076462 1.43 162.973755 0.909 169.060883 6.662 170.010529 0.355 170.017456 0.256 170.044815 55.228001 170.071243 0.306 170.079208 0.422 170.088898 0.159 180.984299 0.738 186.08754 2.542 187.071503 23.778999 187.102951 0.106 187.111069 0.172 204.098206 5.601 204.135483 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010143155 PEPMASS=204.098 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=MCE-DRUG NAME=Glycyl-l-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 INCHIAUX=PNMUAGGSDZXTHX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143155 SCANS=13431 41.038532 0.668 43.017792 0.123 44.013046 0.173 53.03846 0.705 54.033669 0.141 56.049339 7.324 56.052597 0.142 56.964645 0.752 57.033424 0.122 68.049278 12.892 68.053436 0.278 68.055725 0.196 68.057739 0.146 75.055107 1.339 78.033638 0.704 80.049355 0.138 83.060165 0.345 84.037399 0.258 84.044167 100.0 84.049759 2.018 84.053169 1.177 84.055984 1.121 84.05925 0.284 84.062813 0.26 84.959457 1.565 85.028175 1.139 95.012589 0.124 96.044197 3.119 101.070755 0.412 102.054741 0.97 102.969917 0.213 113.070641 0.211 114.054817 1.381 124.039192 1.999 130.049789 7.01 149.714218 0.196 170.044724 0.524 END IONS BEGIN IONS TITLE=CCMSLIB00010143156 PEPMASS=204.098 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=MCE-DRUG NAME=Glycyl-l-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 INCHIAUX=PNMUAGGSDZXTHX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143156 SCANS=13432 42.509956 0.192 42.512039 0.198 68.049706 0.168 75.055084 27.587999 75.05983 0.565 75.062759 0.421 75.06488 0.286 76.039406 0.196 84.044243 6.291 84.959488 0.851 96.044296 0.38 101.070763 3.518 102.054771 0.378 113.07061 0.294 114.054718 0.772 124.039192 1.165 125.070816 0.397 129.054596 0.176 129.065735 7.129 129.077316 0.189 130.049744 77.771004 130.059036 0.96 130.067413 0.612 130.072693 0.557 130.079468 0.274 141.065811 5.124 142.04982 1.871 147.076385 25.393 147.102631 0.136 152.034164 5.024 158.092316 0.736 159.076508 2.589 162.973801 1.645 169.060898 12.063 170.010559 0.643 170.017441 0.463 170.04483 100.0 170.07135 0.553 170.079178 0.763 170.088898 0.289 180.984299 1.336 186.08757 4.603 187.071518 43.055 187.102951 0.192 187.111069 0.312 204.098221 10.142 204.135483 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010143157 PEPMASS=204.098 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=MCE-DRUG NAME=Glycyl-l-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 INCHIAUX=PNMUAGGSDZXTHX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143157 SCANS=13433 68.049316 0.657 75.055054 26.058001 75.05986 0.575 75.062653 0.391 75.06488 0.262 83.060173 0.229 84.044174 12.673 84.049782 0.258 84.959473 1.422 96.044205 1.14 101.070732 3.037 102.05468 0.717 102.969948 0.241 113.070671 0.389 114.054733 2.025 124.039101 2.209 125.070663 0.447 129.065674 5.724 130.049698 100.0 130.059189 1.121 130.067398 0.834 130.07254 0.76 130.079224 0.276 130.085815 0.23 141.065765 4.942 142.049789 1.688 147.07634 21.375999 149.720367 0.278 152.034119 6.271 158.09259 0.276 159.076401 1.36 162.973694 1.047 169.060852 6.788 170.010483 0.514 170.017471 0.397 170.044785 85.643997 170.071136 0.46 170.079254 0.665 180.984299 0.984 186.087433 1.411 187.071457 15.193 204.098129 2.295 END IONS BEGIN IONS TITLE=CCMSLIB00010143158 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143158 SCANS=13434 42.033863 2.437 43.041695 0.624 51.372658 0.386 51.375763 0.465 56.049435 0.594 57.057285 0.076 58.061211 0.735 58.064983 89.473 58.06826 2.507 58.071709 0.938 58.075756 0.218 70.065102 0.069 96.080833 0.094 112.107384 0.163 112.111862 100.0 112.115639 0.359 112.118027 0.098 112.120071 1.584 112.125923 1.445 112.129822 0.992 112.135307 0.369 112.140282 0.18 114.091309 0.191 130.122498 3.462 149.712753 0.119 149.715118 0.255 149.718628 0.147 173.514999 0.158 173.517212 0.148 173.521301 0.25 173.524231 0.252 173.5271 0.25 210.089142 19.759001 462.370514 22.618 END IONS BEGIN IONS TITLE=CCMSLIB00010143159 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143159 SCANS=13435 42.033794 0.577 51.372658 0.386 51.375763 0.465 56.04932 0.249 58.061134 0.735 58.064877 89.473 58.068378 2.507 58.071709 0.938 58.075756 0.218 112.111778 100.0 112.120071 1.584 112.125923 1.445 112.129822 0.992 112.135307 0.369 112.140282 0.18 130.122452 3.462 173.514999 0.158 173.517212 0.148 173.521149 0.25 173.52739 0.25 210.089233 19.759001 462.370514 22.618 END IONS BEGIN IONS TITLE=CCMSLIB00010143160 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143160 SCANS=13436 42.03376 0.645 56.04932 0.279 58.061138 0.822 58.064877 100.0 58.068378 2.802 58.071705 1.049 58.075756 0.243 112.111794 75.498001 112.120041 1.197 112.125931 1.104 112.129868 0.723 112.1353 0.274 130.122467 3.869 173.517212 0.165 210.08931 7.11 END IONS BEGIN IONS TITLE=CCMSLIB00010143161 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143161 SCANS=13437 51.372658 1.704 51.375763 2.055 58.064758 2.567 112.111565 30.402 173.52179 1.095 173.52739 1.105 210.088776 7.42 462.370422 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143162 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143162 SCANS=13438 42.033897 0.184 58.061131 0.406 58.06488 48.813999 58.068382 1.447 58.071716 0.501 112.111778 100.0 112.120087 1.584 112.125923 1.445 112.129791 0.992 112.135315 0.369 112.140282 0.18 130.122437 2.444 173.514999 0.158 173.520508 0.25 210.089249 19.759001 462.372162 1.23 END IONS BEGIN IONS TITLE=CCMSLIB00010143163 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143163 SCANS=13439 42.03376 0.645 56.04932 0.279 58.061138 0.822 58.064873 100.0 58.068382 2.802 58.070019 2.708 58.071705 1.049 58.073689 0.419 58.075756 0.243 112.111794 75.498001 112.120041 1.197 112.125931 1.104 112.129868 0.723 112.1353 0.274 130.122437 3.869 210.08931 7.11 END IONS BEGIN IONS TITLE=CCMSLIB00010143164 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143164 SCANS=13440 51.372658 1.704 51.375763 2.055 58.064758 2.567 112.111534 30.402 173.52179 1.095 210.088699 7.42 462.3703 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143165 PEPMASS=462.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Perifosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 INCHI=InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 INCHIAUX=SZFPYBIJACMNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143165 SCANS=13441 42.033897 0.184 58.061131 0.406 58.06488 48.813999 58.068382 1.447 58.070026 1.32 58.071716 0.501 58.073662 0.229 112.111778 100.0 112.120087 1.584 112.125923 1.445 112.129791 0.992 112.135315 0.369 112.140282 0.18 130.122437 2.444 173.520508 0.25 210.089249 19.759001 462.372162 1.23 END IONS BEGIN IONS TITLE=CCMSLIB00010143166 PEPMASS=584.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dihydrostreptomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 INCHIAUX=ASXBYYWOLISCLQ-HZYVHMACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143166 SCANS=13442 42.033897 1.276 43.02911 5.641 44.049534 5.954 53.038574 2.352 55.054245 1.088 56.049488 2.991 57.033485 2.431 58.02869 2.477 58.065063 4.838 60.044369 12.455 60.055561 15.594 61.02845 0.892 61.039543 1.499 67.04158 2.077 68.049423 2.407 69.033379 2.68 70.065002 4.085 71.048935 1.874 72.044266 5.023 72.055527 1.612 72.080811 1.133 74.059875 8.974 80.049393 7.138 81.033401 10.602 81.044777 0.901 82.064903 3.261 83.048874 9.33 84.044273 5.934 84.055534 5.23 85.02832 3.564 85.039581 2.333 86.034767 0.904 86.059891 17.118999 96.044312 1.188 96.055496 1.71 97.028183 2.03 97.039566 1.304 98.059914 11.567 99.043953 3.132 100.050438 1.49 100.075569 3.531 102.054855 2.602 102.066063 2.515 108.044296 5.838 109.028351 5.573 109.063354 1.601 110.059898 5.78 111.043907 4.473 112.0504 0.938 112.075615 2.798 122.071007 0.844 123.055145 1.358 126.054794 5.704 126.066025 1.154 127.073944 1.325 128.070419 3.8 129.054474 2.879 140.070496 4.444 140.08168 0.924 144.06543 7.324 147.064957 2.584 149.708557 1.846 149.715424 4.2 149.717239 3.648 149.724197 1.458 150.066177 2.058 151.05014 2.823 158.081238 6.001 161.092056 1.355 162.076065 1.124 168.076828 2.797 169.060822 2.308 173.521469 2.469 173.524002 4.235 173.526291 3.953 173.532196 2.52 176.091812 28.916 179.102783 6.561 186.087357 13.427 200.091766 5.739 203.113953 5.026 204.097992 40.905998 218.1026 13.786 221.124619 74.462997 229.093369 2.466 246.119797 100.0 246.12738 0.955 263.140289 1.125 263.146332 87.167 288.13031 2.256 584.290222 5.835 END IONS BEGIN IONS TITLE=CCMSLIB00010143167 PEPMASS=584.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dihydrostreptomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 INCHIAUX=ASXBYYWOLISCLQ-HZYVHMACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143167 SCANS=13443 58.065002 6.858 60.044437 2.541 60.055458 11.405 69.033241 3.799 70.064896 5.79 71.048935 2.656 72.044212 7.12 74.059822 12.722 80.049286 2.956 81.033241 2.952 82.06485 4.623 83.048874 13.225 84.044136 5.53 84.055481 3.604 85.028297 5.052 86.059845 24.267 97.028183 2.878 98.059845 16.396999 99.043961 4.439 100.075523 5.005 108.044334 4.609 109.028412 4.948 110.059875 8.194 111.043907 6.341 112.075615 3.966 126.054695 8.085 128.070419 5.386 129.054474 4.082 140.07045 6.3 144.06546 7.568 147.064957 3.662 150.066208 2.917 151.05014 2.668 158.081238 8.507 168.076904 3.965 169.061005 2.673 173.523834 5.406 173.526215 5.603 173.532196 3.573 176.091797 40.988998 179.102951 9.301 186.087341 19.033001 200.091721 8.135 203.114014 7.125 204.098129 57.986 218.1026 19.542 221.124771 59.790001 229.093582 3.256 246.119934 66.900002 263.146301 100.0 288.13031 3.198 584.290222 8.271 END IONS BEGIN IONS TITLE=CCMSLIB00010143168 PEPMASS=584.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dihydrostreptomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 INCHIAUX=ASXBYYWOLISCLQ-HZYVHMACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143168 SCANS=13444 58.065002 11.827 60.044437 4.383 60.055443 19.669001 69.033241 6.551 70.064896 9.986 71.048935 4.58 72.044235 12.279 74.059807 21.938999 80.049286 5.097 81.033241 5.09 82.06485 7.973 83.048874 22.806999 84.044136 9.536 84.055481 6.216 85.028236 8.712 86.059822 41.848999 97.028183 4.963 98.059784 28.277 99.043961 7.656 100.075523 8.632 108.044334 7.949 109.028412 8.533 110.059814 14.131 111.043854 10.935 112.075615 6.84 126.054703 13.943 128.070404 8.887 140.070541 10.864 144.065475 13.051 150.066208 5.03 151.05014 4.6 158.081482 12.262 168.076904 6.838 169.061005 4.61 173.532196 6.161 176.091827 22.914 179.102951 16.040001 186.087372 25.513 200.091934 4.587 203.114258 11.179 204.098175 100.0 218.103287 6.857 221.124893 79.499001 229.09346 5.615 246.120056 72.735001 263.146454 24.959 END IONS BEGIN IONS TITLE=CCMSLIB00010143169 PEPMASS=584.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dihydrostreptomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 INCHIAUX=ASXBYYWOLISCLQ-HZYVHMACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143169 SCANS=13445 173.523834 27.233999 246.121262 13.54 263.146606 100.0 584.290222 41.669998 END IONS BEGIN IONS TITLE=CCMSLIB00010143170 PEPMASS=584.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=dihydrostreptomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 INCHIAUX=ASXBYYWOLISCLQ-HZYVHMACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143170 SCANS=13446 60.055481 7.279 72.044174 4.035 74.059845 6.849 83.048866 5.769 85.028404 2.607 86.059883 12.031 98.059952 9.1 110.059967 5.885 111.043983 4.603 112.075615 2.498 126.054688 3.945 128.070419 5.386 129.054474 4.082 140.070343 5.263 144.065445 3.526 147.064957 3.662 158.081039 8.507 173.526215 5.603 176.091797 40.988998 186.087326 19.033001 200.09166 8.135 203.1138 7.125 204.097977 19.018999 218.102463 19.542 221.124664 59.790001 229.09375 2.46 246.119812 66.900002 263.14621 100.0 288.13031 3.198 END IONS BEGIN IONS TITLE=CCMSLIB00010143171 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143171 SCANS=13447 40.018265 3.643 43.029144 0.284 43.983822 4.946 44.979366 8.407 44.991558 0.297 45.987186 3.496 46.99498 14.976 46.997448 0.472 48.002804 18.386999 48.00671 0.437 53.99749 0.603 55.029125 2.353 56.979397 0.59 58.994919 0.566 59.990269 0.171 60.986504 26.966 61.010628 14.641 62.005848 0.402 62.018387 5.604 62.989815 5.385 63.997646 8.277 65.013451 30.701 65.015511 0.428 66.021271 0.521 67.02906 10.542 71.990204 3.103 72.937004 0.891 77.013405 1.97 78.997032 28.481001 78.99913 0.521 79.021103 27.032 79.026093 0.36 80.024673 0.367 81.001335 0.16 81.974625 0.973 82.040001 2.288 83.024033 0.178 83.990211 0.546 87.906319 0.344 88.99263 0.276 90.947548 0.379 90.979309 0.125 92.024338 25.865 92.027748 0.24 93.032173 0.174 93.974625 0.153 94.039917 1.296 97.007591 32.987999 97.010834 0.274 97.014107 0.515 97.018509 0.359 99.001144 3.359 99.011894 0.168 100.00602 0.326 101.013306 0.838 102.013077 0.352 102.930016 0.156 104.994888 2.589 108.985634 0.22 108.989876 0.173 109.010841 6.122 109.050941 2.036 110.01857 2.13 110.034935 0.313 112.050697 0.384 112.52124 0.339 114.003258 0.52 118.016098 23.301001 118.51712 0.674 119.035309 100.0 119.037338 1.305 119.040314 1.006 119.055138 0.413 120.023514 0.393 120.518845 1.733 120.940605 0.392 122.969177 0.66 123.005997 0.418 123.008278 20.236 123.509697 0.705 123.976997 0.38 126.012093 21.101 126.014381 0.264 131.015213 0.623 132.013626 6.873 134.516296 1.193 135.996506 0.92 137.021255 0.328 137.042831 0.136 137.045914 8.659 139.000595 3.851 140.979843 2.051 141.003586 0.248 141.01619 6.507 141.987717 1.298 149.71376 0.148 149.716171 0.331 149.722778 0.264 150.951172 0.556 152.99408 0.483 152.999634 0.315 153.023071 81.420998 153.045776 0.524 153.0522 0.566 157.011169 16.846001 END IONS BEGIN IONS TITLE=CCMSLIB00010143172 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143172 SCANS=13448 40.018162 0.519 43.029087 0.332 43.983673 0.431 44.979336 10.325 44.991558 0.364 45.987167 4.294 46.994976 18.393999 46.997448 0.58 48.002804 22.583 48.00671 0.536 55.029034 0.618 58.994919 0.696 60.986401 1.975 61.010571 17.982 62.005848 0.494 62.018387 6.883 62.989815 6.614 63.997646 10.166 65.013367 1.641 67.028976 7.351 71.990089 2.289 72.936958 1.094 77.013206 0.646 78.996948 11.705 79.021103 33.200001 79.026093 0.443 80.024673 0.451 83.990105 0.466 87.906319 0.422 90.947548 0.465 92.024254 15.256 94.039902 1.592 97.00753 40.515999 97.014107 0.632 97.018509 0.441 99.001099 4.126 100.00602 0.4 101.013306 1.03 104.994888 3.179 109.010841 7.519 110.01857 2.616 112.050697 0.472 112.52124 0.416 114.003258 0.639 118.016098 28.618 118.51712 0.828 119.035278 47.497002 119.055138 0.507 120.023514 0.483 120.518845 2.128 120.940628 0.482 122.969193 0.811 123.005997 0.514 123.008278 24.853001 123.509697 0.865 126.012077 9.747 131.015213 0.765 132.013626 8.441 134.516296 1.466 135.996399 0.401 137.021225 0.403 137.045929 8.441 139.00061 4.73 140.979843 2.519 141.003586 0.304 141.01619 7.992 141.987839 1.022 149.722778 0.325 150.951172 0.683 152.99408 0.594 152.999634 0.387 153.023071 100.0 153.045776 0.644 153.0522 0.695 157.011169 20.690001 END IONS BEGIN IONS TITLE=CCMSLIB00010143173 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143173 SCANS=13449 40.018162 1.257 43.029087 0.804 43.983673 1.044 44.979332 24.997999 44.991558 0.882 45.987167 10.396 46.994976 44.534 46.997448 1.404 46.998608 0.963 48.0028 54.674999 48.005306 1.236 48.006683 1.299 55.029034 1.496 58.994919 1.684 60.986397 4.783 61.010563 35.220001 62.005848 1.195 62.018383 16.618999 62.989811 12.38 63.997635 10.456 65.013367 3.973 67.028969 17.798 71.990082 5.542 72.936974 2.65 77.013206 1.564 78.996941 28.339001 79.021088 11.514 83.990105 1.129 87.906319 1.022 90.947578 1.127 92.024254 36.936001 94.039879 2.413 97.007523 98.093002 97.014206 1.53 97.018509 1.068 99.001099 9.989 104.994888 7.697 112.050735 1.045 119.035263 100.0 120.023552 1.169 120.940773 0.941 122.969177 1.527 126.012077 17.360001 135.996338 0.828 137.045929 7.119 139.000534 3.041 140.979813 5.92 141.016281 1.042 141.987915 1.697 153.023102 8.096 157.011093 7.583 END IONS BEGIN IONS TITLE=CCMSLIB00010143174 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143174 SCANS=13450 46.994946 0.503 48.002831 0.657 61.010582 6.639 62.018425 0.578 62.989826 0.781 63.997654 4.349 79.021103 33.200001 79.026093 0.443 80.024673 0.451 94.040039 0.374 97.007553 1.539 100.00602 0.4 101.013329 0.323 109.010864 7.519 110.01857 2.616 112.52124 0.416 114.003258 0.639 118.016098 28.618 118.51712 0.828 119.035286 2.962 120.518845 2.128 123.008278 24.853001 123.509697 0.865 126.01207 0.872 131.015213 0.765 132.013626 8.441 134.516296 1.466 137.045883 1.581 139.001175 0.631 141.003586 0.304 141.01619 7.992 149.722778 0.325 150.951172 0.683 152.99408 0.594 152.999634 0.387 153.023071 100.0 153.045776 0.644 153.0522 0.695 157.011169 20.690001 END IONS BEGIN IONS TITLE=CCMSLIB00010143175 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mercaptopurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=S=c1nc[nH]c2c1[nH]cn2 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143175 SCANS=13451 44.97934 9.008 45.987167 5.908 46.994976 23.358999 48.002804 41.382 48.00528 0.776 48.006744 0.938 60.986404 2.517 61.010571 37.859001 62.018391 14.492 62.989819 13.925 63.997646 21.403 67.028999 5.249 71.990105 1.492 72.936913 0.978 78.996956 21.914 79.021103 18.177999 90.94751 0.816 92.024254 8.583 94.039886 3.352 97.007538 72.870003 97.013985 1.168 99.001099 4.533 101.013298 2.168 104.994896 5.93 109.010796 7.025 112.050667 0.993 118.016022 2.718 119.035286 100.0 119.055138 1.068 120.023468 0.968 120.940506 1.014 122.9692 1.707 123.005997 1.081 126.012077 20.521 135.99646 0.845 137.021225 0.849 137.045929 17.773001 139.000565 9.959 140.979858 5.304 141.01619 5.879 141.987778 2.152 153.023087 48.068001 157.011185 23.239 END IONS BEGIN IONS TITLE=CCMSLIB00010143176 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143176 SCANS=13452 41.038414 0.611 42.03368 1.412 44.049374 4.365 50.01519 0.227 51.02293 0.332 53.038387 4.592 55.054031 5.427 56.049301 1.927 58.064934 0.908 63.022942 1.284 64.0308 0.184 65.038422 2.023 66.046112 0.499 67.041458 0.607 67.054001 7.164 68.049232 1.659 69.057114 0.744 70.06488 1.643 74.015099 0.316 75.022911 0.447 76.030762 0.888 77.038521 0.517 78.033821 0.224 78.046402 0.801 79.020943 0.801 79.05397 30.302 79.059242 0.729 79.062172 0.697 80.049217 5.097 81.057335 0.504 81.069656 31.431 81.075005 0.745 81.078186 0.649 82.060081 0.313 82.064911 5.969 84.080589 0.886 86.059929 0.354 87.022934 0.383 88.030762 0.385 89.038567 5.492 90.046417 3.925 90.90332 0.308 91.05407 3.346 93.057129 0.49 93.069672 2.054 94.064934 2.312 95.049034 2.496 95.072685 1.435 95.085358 1.369 96.080597 2.424 98.015091 0.282 102.046417 4.584 103.041656 0.509 103.054253 0.544 105.044334 0.41 105.069756 2.038 106.064972 1.848 107.072701 0.967 107.085518 1.022 108.080612 3.622 109.064621 0.55 109.088531 0.358 110.09623 5.518 111.022949 0.315 113.038582 0.389 114.046463 1.487 115.041641 0.901 115.054245 5.28 116.049492 0.626 116.062157 0.283 117.05732 22.179001 117.059448 0.31 117.06974 0.574 119.072731 0.364 120.08078 1.643 121.088013 0.324 122.015068 0.343 122.096336 2.598 124.112022 1.906 126.046417 0.195 127.054222 0.861 128.049515 1.587 128.062119 0.217 129.057343 3.545 130.06517 1.207 131.073013 0.853 132.044373 0.191 132.057037 0.517 132.080841 0.376 133.052307 0.62 133.064865 0.932 134.096497 4.315 135.104218 1.052 136.075943 0.318 136.112076 1.893 137.038666 0.211 138.127838 1.061 139.054245 2.507 140.049515 1.38 141.057343 15.686 142.065216 4.368 143.036621 0.282 143.073013 5.655 144.080841 1.673 145.052277 6.185 145.064835 0.996 146.060074 0.377 148.112442 0.359 149.038727 0.216 149.712326 0.182 149.715866 0.612 149.717987 0.304 150.046478 0.833 151.05426 0.178 152.062119 1.003 153.057465 0.257 154.06517 7.213 155.06044 0.435 155.073029 3.099 156.044571 0.24 156.068268 1.209 156.080933 0.836 157.052368 2.071 158.060196 2.6 159.068069 1.699 160.060104 0.396 160.075821 25.322001 161.038635 0.441 162.046402 0.338 162.09169 1.04 163.054337 1.358 164.049591 0.484 164.06218 0.406 165.057434 0.163 165.070007 0.425 166.065308 4.532 166.12294 4.095 167.07312 3.958 168.044495 0.195 168.068359 0.596 168.081039 0.478 168.917694 0.588 169.052368 14.753 169.056671 0.19 169.065018 0.605 169.07634 0.429 169.08873 0.254 170.060318 1.716 171.068161 1.228 172.075989 23.229 173.083878 5.869 173.522003 0.338 173.524063 0.46 173.52713 0.428 174.046555 0.418 174.055344 1.013 174.091812 4.319 176.062271 1.822 177.057587 0.287 177.070129 0.242 178.065369 0.76 178.077866 0.232 179.060608 0.314 179.073486 0.199 180.081131 2.228 181.076263 0.264 181.089371 0.631 182.060394 2.15 182.08429 0.207 183.068115 4.983 183.091965 0.19 184.056702 0.325 184.063385 0.401 184.075974 23.735001 185.083954 1.168 186.055252 0.62 186.091629 13.794 186.096497 0.204 186.927826 0.553 187.054413 0.562 188.049683 0.378 188.062149 0.245 188.070847 1.054 189.057434 0.308 189.070053 0.912 189.078842 2.095 190.065292 1.931 191.07309 2.366 192.068359 0.403 192.081039 0.982 193.065079 0.18 193.076202 0.366 193.089203 0.607 194.060165 0.256 194.096802 0.316 195.068344 0.719 196.076324 1.913 197.071121 0.254 197.083954 1.445 198.079132 0.369 198.091629 13.081 198.112549 0.339 199.086975 1.954 200.062393 0.219 200.071274 0.845 200.107468 1.172 201.057587 0.318 202.065414 0.17 202.078003 0.248 202.086838 1.933 203.073212 0.631 204.081238 2.666 205.076233 1.067 205.088867 0.307 206.084 0.601 206.097168 0.439 207.09198 0.332 208.076736 0.385 208.099457 0.384 209.084351 0.425 210.092087 3.244 211.087372 1.263 212.107498 1.166 213.102844 1.304 214.086929 0.985 218.09758 0.482 221.084732 0.309 222.092255 0.611 223.100418 0.361 224.107758 1.742 225.103226 0.809 226.123444 1.957 227.11879 2.498 234.091919 0.483 236.107712 1.173 237.103897 0.789 238.123123 0.821 239.118759 0.607 240.139191 0.359 246.932159 0.51 248.107697 0.629 249.115402 0.467 250.12355 0.861 251.119125 3.393 252.128311 1.316 253.134323 7.799 254.155151 0.389 262.122955 0.441 263.11972 0.386 264.139008 2.73 265.134705 1.101 266.152466 0.627 277.133728 0.324 278.153992 0.815 279.150269 2.478 282.150421 0.493 307.181641 7.725 307.221039 0.365 325.100616 0.663 325.119446 0.447 325.191559 100.0 325.280914 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010143177 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143177 SCANS=13453 41.038414 0.611 42.03368 1.412 44.049374 4.365 53.038387 4.592 55.054031 5.427 56.049301 1.927 58.064934 0.908 65.03833 2.023 66.046112 0.499 67.041458 0.607 67.054001 7.164 68.049232 1.659 69.057114 0.744 70.06488 1.643 77.038414 0.517 79.020943 0.801 79.05397 30.302 79.059242 0.729 79.062172 0.697 80.049217 5.097 81.057335 0.504 81.069656 31.431 81.075005 0.745 81.078186 0.649 82.060081 0.313 82.064911 5.969 84.080589 0.886 86.059929 0.354 91.054024 3.346 93.057129 0.49 93.069672 2.054 94.064934 2.312 95.04895 2.496 95.072685 1.435 95.085358 1.369 96.080597 2.424 103.054314 0.361 105.044334 0.41 105.069756 2.038 106.064972 1.848 107.072701 0.967 107.085518 1.022 108.080612 3.622 109.064621 0.55 109.088531 0.358 110.09623 5.518 115.054108 0.512 117.057198 1.228 117.069687 0.574 119.072731 0.364 120.08078 1.643 121.088013 0.324 122.096336 2.598 124.112022 1.906 131.073059 0.79 132.080856 0.376 134.096497 4.315 135.104218 1.052 136.075943 0.318 136.112076 1.893 138.127838 1.061 142.065155 0.579 143.072998 1.984 144.080765 0.958 145.052353 2.145 148.112442 0.359 154.065231 1.93 155.073074 3.099 156.081223 0.647 157.05246 0.47 158.060211 2.6 159.06813 1.699 160.060104 0.396 160.075897 18.73 162.09169 1.04 166.065628 0.593 166.12294 4.095 167.073196 2.528 168.081421 0.478 168.917694 0.588 169.052597 3.101 170.060455 1.716 171.068359 1.228 172.07608 22.028999 173.083893 5.869 173.527328 0.428 174.055344 1.013 174.091843 4.319 180.081512 0.778 181.089371 0.631 182.060638 1.814 183.068329 3.151 184.056702 0.325 184.076141 17.532 185.084076 1.168 186.055191 0.62 186.091782 9.766 186.927826 0.553 188.070862 1.054 189.078842 2.095 192.081268 0.383 193.0896 0.607 195.068344 0.719 196.07637 1.913 197.084152 1.428 198.091782 8.698 198.112549 0.339 199.087173 1.491 200.071274 0.845 200.107498 1.172 202.086884 1.933 204.082123 0.576 206.097809 0.369 208.07724 0.385 208.099457 0.384 209.084351 0.425 210.092087 3.244 211.087372 1.263 212.107498 1.166 213.102844 1.304 214.086929 0.985 218.09758 0.482 221.084732 0.309 222.092255 0.611 223.100418 0.361 224.107758 1.742 225.103226 0.809 226.123444 1.957 227.11879 2.498 234.091919 0.483 236.107712 1.173 237.103897 0.789 238.123123 0.821 239.118759 0.607 240.139191 0.359 246.932159 0.51 248.107697 0.629 249.115402 0.467 250.12355 0.861 251.119125 3.393 252.128311 1.316 253.134323 7.799 254.155151 0.389 262.122955 0.441 263.11972 0.386 264.139008 2.73 265.134705 1.101 266.152466 0.627 277.133728 0.324 278.153992 0.815 279.150269 2.478 282.150421 0.493 307.181641 7.725 307.221039 0.365 325.100616 0.663 325.119446 0.447 325.191559 100.0 325.280914 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010143178 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143178 SCANS=13454 41.038414 1.945 42.033623 4.494 44.049301 13.886 53.038349 14.609 55.053978 17.268 56.049252 6.131 58.064854 1.93 65.038284 6.437 66.046112 1.587 67.041458 1.93 67.053932 22.792999 68.049156 5.277 69.057076 2.366 70.064842 5.227 77.038414 1.645 79.053909 96.406998 79.059273 2.321 79.062172 2.218 80.049164 16.218 81.057335 1.604 81.069588 100.0 81.075081 2.371 81.078186 2.065 82.064835 18.990999 84.080528 2.82 91.053978 10.646 93.057037 1.559 93.069595 6.535 94.064919 7.356 95.048874 7.942 95.072662 4.565 95.085274 4.259 96.080498 5.457 103.054314 1.149 105.044334 1.303 105.069702 6.483 106.064934 5.878 107.07267 3.076 107.085449 1.901 108.080559 11.524 109.064507 1.75 109.088531 1.14 110.096184 7.074 115.054108 1.63 117.057198 3.909 117.069847 1.826 119.072731 1.158 120.080696 5.228 122.096306 5.342 124.111885 3.771 131.073059 2.514 132.080856 1.196 134.096497 11.076 135.104111 1.291 136.112061 4.127 138.127853 1.588 142.065155 1.842 143.072998 6.314 144.080765 3.048 145.052307 6.824 154.065247 6.142 155.073074 9.859 156.081223 2.058 157.05246 1.494 158.060181 8.271 159.0681 5.406 160.06012 1.261 160.075958 56.498001 162.091476 1.785 166.065659 1.888 166.122955 4.344 167.073273 8.043 168.081665 1.521 169.052643 9.864 170.060516 5.46 171.068359 3.906 172.076111 70.087997 173.083923 18.673 174.055344 3.222 174.091873 10.399 180.081604 2.476 181.089218 2.009 182.060608 5.772 183.068436 10.026 184.076309 31.959 185.084198 2.451 186.055344 1.974 186.091904 27.320999 188.070862 3.352 189.078949 5.542 192.081268 1.218 193.0896 1.932 195.068558 2.287 196.076416 6.085 197.084274 4.544 198.091995 19.566999 199.087402 3.792 200.071167 2.687 200.107697 2.127 202.086884 4.833 204.082123 1.833 206.097809 1.175 208.07724 1.226 208.099457 1.22 209.084076 1.353 210.092361 9.454 211.087433 4.017 212.107635 3.71 213.102875 1.25 214.087189 3.134 218.09758 1.532 222.092545 1.945 223.100922 1.147 224.108047 5.081 225.103607 2.336 226.123672 3.466 227.119049 2.69 234.092178 1.538 236.107712 2.251 237.103897 2.51 238.123672 1.847 239.118408 1.544 248.107971 2.001 250.124268 1.764 251.119385 9.32 252.12709 1.696 253.134796 6.0 263.11972 1.229 264.139862 2.994 265.134918 2.595 279.151489 1.553 307.182739 2.114 END IONS BEGIN IONS TITLE=CCMSLIB00010143179 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143179 SCANS=13455 79.020874 0.801 81.069565 0.603 110.096001 2.464 160.07547 2.343 166.122665 1.298 172.076218 0.437 173.52803 0.428 184.075623 3.176 186.091568 0.437 186.927567 0.553 198.091217 1.81 246.932159 0.51 253.133591 1.772 264.13855 0.932 279.149384 0.658 307.181061 4.093 325.100616 0.663 325.119446 0.447 325.191467 100.0 325.280914 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010143180 PEPMASS=325.191 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=MCE-DRUG NAME=quinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143180 SCANS=13456 42.033783 2.588 44.049446 13.498 53.038498 5.3 55.054142 8.756 56.049377 3.961 58.064987 2.949 65.038437 2.566 67.0541 16.103001 68.049332 4.002 69.057159 2.22 70.064934 4.377 79.021034 1.992 79.054085 50.825001 79.059181 1.112 80.049316 9.03 81.069725 100.0 81.074844 1.244 82.060081 1.016 82.064995 17.868 84.080658 2.605 86.059929 1.149 91.054115 5.028 93.057236 1.417 93.069756 5.972 94.064949 5.165 95.049225 2.299 95.072739 2.419 95.085434 4.448 96.080666 7.876 105.069832 5.073 106.065041 3.733 107.072777 1.467 107.085564 3.321 108.080673 10.59 109.064781 1.338 110.096344 17.927999 117.069473 1.373 120.080902 3.762 121.088013 1.053 122.096359 8.442 124.112106 6.192 134.096497 14.021 135.104263 3.417 136.075943 1.033 136.112091 6.15 138.127838 3.447 145.052643 1.098 148.112442 1.167 154.065109 1.109 155.07312 1.829 158.060394 1.707 159.068192 2.308 160.060074 1.16 160.075897 60.859001 162.091797 3.379 166.065582 1.379 166.123016 13.307 167.072937 2.567 168.0811 1.153 168.917694 1.91 169.052383 1.897 170.060272 2.063 171.068344 1.053 172.076019 50.208 173.083847 17.358999 173.52655 1.251 174.091812 14.034 180.08136 1.414 181.089645 1.066 182.06076 1.719 183.068039 3.48 184.056702 1.055 184.076126 56.967999 185.083984 3.795 186.055023 1.837 186.09169 31.733 186.928207 1.273 188.070862 3.179 189.078751 6.807 195.067856 1.053 196.076324 5.696 197.084 3.452 198.091751 28.261999 198.112549 1.101 199.08699 4.844 200.071442 1.573 200.107391 3.808 202.086884 6.282 209.084717 1.078 210.091843 10.542 211.08728 2.589 212.107315 2.985 213.102829 4.237 214.086609 2.577 221.084732 1.005 222.091827 1.352 223.099884 1.102 224.107483 5.662 225.102875 2.628 226.123322 6.358 227.118698 8.118 234.091599 1.313 236.107712 3.813 238.122726 2.668 239.119034 1.973 240.139191 1.165 248.107285 1.404 249.115402 1.516 250.123093 2.799 251.118896 11.024 252.128799 4.275 253.134384 25.341 254.155151 1.263 262.122955 1.432 264.138855 8.872 265.134552 3.576 266.152466 2.038 277.133728 1.053 278.153992 2.648 279.150269 8.051 282.150421 1.602 307.181854 25.1 307.221039 1.186 325.192505 26.437 END IONS BEGIN IONS TITLE=CCMSLIB00010143184 PEPMASS=297.123 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=MCE-DRUG NAME=394237-61-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1 INCHI=InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19) INCHIAUX=GSBFARPNIZUMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143184 SCANS=13460 42.033718 1.062 43.017666 1.054 50.015194 0.463 51.023014 1.849 52.030815 2.518 53.038692 0.361 61.01046 5.885 63.022964 1.18 64.030907 0.327 65.038605 5.665 67.054245 1.069 68.996864 0.875 74.015106 0.567 75.022964 0.957 76.030769 0.684 77.038597 3.296 78.03389 0.517 78.04644 0.568 79.017876 0.399 79.020973 5.336 79.041656 0.485 79.053825 0.71 80.025681 0.759 80.049202 1.463 81.03318 1.448 86.015091 0.495 87.022942 1.311 89.038574 1.537 90.04644 0.665 91.054146 5.13 92.025696 0.622 92.049492 1.038 93.057343 1.538 94.064964 5.229 95.049065 3.242 96.044327 1.543 98.015144 0.757 99.022972 0.669 100.030754 0.363 102.046494 0.589 103.041611 0.344 103.054314 0.348 104.0495 11.958 105.044716 0.601 105.057289 0.584 105.069374 1.689 107.048805 1.727 107.085297 0.976 108.020584 0.829 110.015144 0.308 111.023033 0.63 113.038605 0.957 114.046402 0.687 115.054222 7.018 116.049484 0.858 116.062065 0.8 117.057281 2.624 118.065086 7.268 119.036552 0.325 119.048935 1.066 119.06041 0.41 119.072784 2.301 120.044403 2.552 120.068382 0.297 121.007431 0.325 121.064537 3.386 122.015144 0.738 122.059845 1.56 123.023026 0.465 123.043839 0.834 124.039146 1.195 125.038696 0.54 125.05909 1.056 126.046417 1.245 127.054192 0.96 128.049561 0.68 128.062088 0.724 129.044754 0.337 129.057281 0.37 129.069885 0.986 130.064972 2.039 131.072754 3.304 132.044373 10.831 133.032516 0.701 133.052261 1.002 133.06459 1.345 134.059875 4.792 135.043884 1.283 135.080276 1.608 136.039108 3.204 136.075424 1.936 137.011795 0.859 137.038681 0.472 139.054276 3.716 140.049515 2.865 140.062088 0.505 141.057327 1.938 141.070007 0.608 142.065186 3.666 143.072891 2.731 144.057053 0.731 145.052277 0.804 145.064743 2.885 146.060013 7.94 147.044067 2.971 147.055283 0.333 147.064438 0.33 147.067841 21.476999 148.039276 12.308 148.063126 0.825 148.075714 3.322 149.047119 2.027 149.070816 1.04 149.713791 0.698 149.715607 1.884 150.046509 3.533 151.054291 0.721 152.049561 0.843 152.062149 5.783 153.057419 0.866 153.069916 0.527 154.06517 6.482 155.060516 0.763 155.072815 1.016 156.080826 1.321 157.076141 0.533 157.088699 0.531 158.059509 0.703 159.080521 0.599 160.075546 4.878 161.083542 1.44 162.054962 1.962 162.091232 4.015 163.086166 1.148 164.049469 0.434 164.070465 2.089 165.070084 0.886 166.065308 1.721 167.07309 2.499 168.05719 1.541 168.068344 3.606 168.080902 1.268 169.064896 0.529 169.076187 17.57 170.060226 1.904 170.083984 0.411 171.067871 2.235 173.070786 3.11 173.523361 0.946 173.526016 0.855 174.985062 0.89 176.980743 3.055 178.06517 0.323 180.080978 0.414 181.065018 0.494 181.076401 0.498 182.084122 1.189 183.067749 0.701 183.091827 6.876 184.075897 1.452 184.099594 3.868 185.059906 0.314 185.083908 0.968 186.091415 4.688 188.094299 4.481 189.066132 0.784 190.065384 0.541 191.073227 0.421 192.068222 0.479 193.076309 0.439 194.060287 0.556 195.068024 1.578 195.091736 1.382 196.051987 0.515 196.075714 1.348 196.099518 2.671 197.060364 0.369 197.07103 22.224001 198.078979 0.899 198.09166 0.335 199.086243 0.896 200.107071 1.302 208.076035 0.342 210.091568 1.332 211.06308 0.421 211.075577 1.898 211.086838 8.689 211.099411 0.839 212.070953 2.963 212.09465 41.456001 212.106995 0.603 213.054871 0.897 213.065964 0.42 213.078598 2.002 213.102325 2.601 214.08725 0.629 217.076187 0.32 218.084366 0.536 218.913071 0.72 218.973648 3.334 219.091949 0.695 220.076035 0.894 221.071564 0.76 222.055557 0.342 224.070572 0.706 225.078354 2.563 225.102585 1.204 226.086655 0.539 226.110413 4.434 227.081696 0.533 227.118179 49.186001 228.102249 4.187 229.086288 0.744 234.9888 0.701 235.086746 1.207 236.070847 2.888 236.094681 5.671 236.984268 10.583 237.05452 0.512 237.065948 0.76 237.078613 4.439 237.102493 4.065 238.074081 0.87 238.086441 1.167 238.110092 0.729 239.070404 0.582 239.081314 2.061 240.089096 0.841 241.073914 1.289 241.132889 0.726 253.097076 3.617 254.105164 2.403 255.112946 3.261 256.097076 1.191 263.081635 0.488 264.065735 0.362 265.071106 0.703 265.0979 1.171 266.068695 0.974 267.077301 0.826 269.128632 1.301 281.092407 7.728 282.100128 15.692 297.123627 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143185 PEPMASS=297.123 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=MCE-DRUG NAME=394237-61-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1 INCHI=InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19) INCHIAUX=GSBFARPNIZUMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143185 SCANS=13461 42.03363 1.062 43.017666 1.054 61.010445 5.885 68.996674 0.875 79.020973 5.336 79.053825 0.71 80.049072 1.463 81.03318 1.448 91.053734 2.022 94.064743 4.003 95.048767 2.669 96.044189 1.543 105.069374 1.689 107.048805 1.727 107.085297 0.976 115.053772 0.847 117.056969 0.854 118.064728 2.004 119.048721 1.066 119.072563 2.301 120.044357 1.535 121.064537 3.386 122.059845 1.56 123.043839 0.834 124.039146 1.195 125.05909 1.056 130.064758 2.039 131.072754 3.304 132.043991 3.078 133.032516 0.701 133.052322 1.002 133.064453 1.345 134.059784 4.792 135.043884 1.283 135.080276 1.608 136.039108 3.204 136.075424 1.936 137.011795 0.859 143.072403 1.015 145.052185 0.804 145.064651 2.885 146.059769 3.949 147.043961 1.066 147.067657 8.497 148.039078 4.581 148.075668 2.633 149.047119 2.027 149.070694 1.04 154.064865 0.728 155.072662 1.016 158.059509 0.703 160.075439 4.878 161.083481 1.44 162.054886 1.962 162.091232 4.015 163.086166 1.148 164.070465 2.089 167.072968 1.193 168.080612 0.701 169.075729 1.162 170.060333 1.001 171.067749 2.235 173.070786 3.11 173.525818 0.855 174.985062 0.89 176.980743 3.055 183.067184 0.701 183.09137 1.636 184.09935 2.57 185.083847 0.968 186.091339 4.688 188.094299 4.481 189.066132 0.784 195.067978 1.578 195.091629 1.382 196.075348 1.348 196.09935 2.671 197.070709 6.472 199.086243 0.896 200.106934 1.302 210.091553 1.332 211.086502 2.955 212.071182 1.114 212.094498 10.259 213.078384 0.768 213.101898 0.895 214.08725 0.629 218.913071 0.72 218.973709 1.281 221.072006 0.686 224.070572 0.706 225.078354 2.563 225.102463 1.204 226.110458 1.988 227.118134 16.466 228.102158 1.291 229.086288 0.744 234.9888 0.701 235.085922 0.816 236.070297 0.921 236.095093 1.172 236.98436 10.583 237.078537 0.798 237.102737 1.112 239.080643 2.061 240.089096 0.841 241.074234 1.289 241.132889 0.726 253.096848 3.617 254.105225 2.403 255.112946 3.261 256.097076 1.191 265.071106 0.703 265.098328 1.171 267.077698 0.826 269.128632 1.301 281.09256 2.511 282.100098 6.126 297.123627 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143186 PEPMASS=297.123 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=MCE-DRUG NAME=394237-61-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1 INCHI=InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19) INCHIAUX=GSBFARPNIZUMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143186 SCANS=13462 42.03363 10.355 43.017666 10.273 61.010323 57.368 68.996674 8.527 79.020782 52.014 79.053825 6.921 80.049072 14.259 81.033051 14.111 91.053734 19.708 94.064659 39.021 95.048767 26.014 96.044044 15.039 105.069374 16.469 107.048592 16.836 115.053772 8.261 117.056969 8.322 118.064728 19.537001 119.048767 10.39 119.072563 22.431 120.044289 14.964 121.064384 33.007 122.059731 15.211 123.0439 7.671 125.05909 10.295 130.064758 19.875999 131.072617 32.208 132.044067 30.004999 133.051941 9.763 133.064316 13.11 134.059601 46.716999 135.043762 7.275 135.080032 15.1 136.038925 25.808001 136.075302 13.591 137.011276 7.922 143.072403 9.893 145.052185 7.842 145.064468 20.096001 146.059677 38.493 147.043686 10.389 147.06749 73.648003 148.038895 27.09 148.075562 14.648 149.046692 19.757 149.070312 10.14 154.064865 7.094 155.072662 9.907 158.059509 6.853 160.075348 47.553001 161.083481 14.033 162.054596 19.129999 162.090866 9.95 164.070602 6.846 167.072968 11.633 168.080612 6.833 169.075729 11.326 170.060333 9.757 171.067719 21.790001 173.070801 30.313999 174.985062 8.677 176.980667 29.778999 183.067184 6.832 183.09137 15.947 184.09935 25.052999 185.083847 9.437 186.091187 35.018002 188.094223 20.194 195.067978 15.378 195.09169 13.468 196.075348 13.139 196.099319 26.035 197.070755 63.091999 199.08638 8.733 200.106857 12.691 210.09108 12.216 211.086304 28.809999 212.071182 10.856 212.094437 100.0 213.078384 7.489 213.101868 8.725 221.072006 6.689 224.070572 6.882 225.078125 15.374 225.102219 11.738 226.109711 7.475 227.118088 35.334 235.085922 7.954 236.070297 8.981 236.095047 10.198 236.984604 9.474 237.1026 10.844 239.080444 20.094999 253.09671 35.254002 254.10556 15.805 267.077698 8.049 281.092865 14.392 282.100098 13.583 END IONS BEGIN IONS TITLE=CCMSLIB00010143187 PEPMASS=297.123 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=MCE-DRUG NAME=394237-61-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1 INCHI=InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19) INCHIAUX=GSBFARPNIZUMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143187 SCANS=13463 61.010498 0.722 79.02108 3.808 133.032516 0.701 135.080399 0.811 173.525818 0.855 218.913071 0.72 234.9888 0.701 236.984283 10.583 297.123596 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143188 PEPMASS=297.123 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=MCE-DRUG NAME=394237-61-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1 INCHI=InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19) INCHIAUX=GSBFARPNIZUMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143188 SCANS=13464 61.010605 23.652 79.021095 28.987 81.033485 3.566 94.064919 11.467 96.044388 6.537 107.049133 6.472 107.085297 5.515 119.048668 5.081 120.044472 5.618 121.06472 15.824 122.059967 8.054 123.043785 4.712 124.039146 6.749 131.072983 12.143 132.043625 3.762 133.05278 4.557 133.064636 5.662 134.059967 26.664 135.043961 7.247 135.080444 9.087 136.039261 18.099001 136.0755 10.936 137.012299 4.855 145.064774 16.298 146.059998 9.919 147.044266 5.168 147.06781 48.0 148.039185 25.881001 148.075729 14.875 149.048218 4.389 149.071091 5.477 160.075546 25.615999 161.083466 5.903 162.055252 8.541 162.091324 22.68 163.086166 6.485 164.070419 11.803 171.067871 3.967 173.070709 5.389 176.980865 9.682 186.091446 26.483999 188.09433 25.313 189.066132 4.428 195.091522 4.49 196.09938 11.796 197.07048 7.402 199.086044 3.67 200.10704 5.183 210.09201 7.524 211.087219 4.787 212.094559 47.988998 213.101944 4.18 214.08725 3.554 218.973709 7.237 225.078506 14.478 225.102783 5.476 226.110748 11.228 227.118149 93.021004 228.102158 7.294 229.086288 4.201 236.095139 6.62 236.984482 26.865 237.078537 4.507 237.102966 3.957 239.081238 3.718 240.089096 4.75 241.074234 7.28 241.132889 4.101 253.097244 7.411 254.105011 13.574 255.112946 18.423 256.097076 6.727 265.071106 3.969 265.098328 6.617 269.128632 7.348 281.092377 14.185 282.100098 34.609001 297.12381 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143189 PEPMASS=438.192 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=MCE-DRUG NAME=Alobresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 INCHI=InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30) INCHIAUX=CMSUJGUHYXQSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143189 SCANS=13465 46.687874 2.087 96.044258 4.888 149.714584 6.119 149.718094 5.274 173.523117 3.449 173.526138 2.337 173.529694 2.768 258.102661 6.34 271.11087 1.84 272.118713 3.617 273.126495 12.435 282.102722 1.355 284.106018 0.863 285.090332 1.99 285.1138 1.253 286.098297 15.025 296.082214 1.836 297.113647 1.882 298.121796 4.252 299.130127 9.141 300.113525 2.866 300.13736 1.093 301.121796 25.878 308.106232 1.087 309.114563 3.83 310.122162 4.616 323.093323 2.507 323.132294 2.123 335.129272 3.755 336.124329 0.971 336.136658 10.755 338.116913 4.214 349.145294 3.526 351.160553 7.129 361.131989 0.977 362.142242 2.762 363.124329 2.013 363.14801 3.021 364.132141 16.594 376.156219 10.532 377.163605 12.399 378.148346 0.922 378.171478 4.957 379.155701 11.462 390.135559 4.279 405.15918 2.072 420.182129 100.0 438.194275 9.792 END IONS BEGIN IONS TITLE=CCMSLIB00010143190 PEPMASS=438.192 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=MCE-DRUG NAME=Alobresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 INCHI=InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30) INCHIAUX=CMSUJGUHYXQSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143190 SCANS=13466 46.687874 2.087 96.044258 4.888 149.718445 2.355 173.523193 2.911 173.529694 2.768 258.10257 6.34 272.118713 3.617 273.126495 12.435 286.098511 15.025 299.130249 9.141 300.113678 2.866 301.122009 25.878 309.114807 3.83 310.122162 4.616 323.093323 2.507 323.132294 2.123 335.129272 3.755 336.136566 10.755 338.117065 4.214 349.145569 3.526 351.160553 7.129 362.143005 2.762 363.148102 3.021 364.132385 16.594 376.156494 10.532 377.163269 6.356 378.170776 2.523 379.155823 11.462 390.135559 4.279 405.15918 2.072 420.182129 100.0 438.194275 9.792 END IONS BEGIN IONS TITLE=CCMSLIB00010143191 PEPMASS=438.192 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=MCE-DRUG NAME=Alobresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 INCHI=InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30) INCHIAUX=CMSUJGUHYXQSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143191 SCANS=13467 96.044258 18.889999 173.523193 11.248 258.10257 24.499001 272.118713 13.976 273.126495 48.053001 286.098511 58.062 299.130249 35.321999 300.113678 11.074 301.122009 100.0 309.114807 14.801 310.122162 17.836 323.093323 9.687 323.132294 8.202 335.129272 14.509 336.136566 41.558998 338.117065 16.285999 349.145569 13.624 351.161102 27.547001 362.143005 10.675 363.148102 11.675 364.13269 64.123001 376.156494 40.698002 377.16156 9.912 390.135559 16.535 END IONS BEGIN IONS TITLE=CCMSLIB00010143192 PEPMASS=438.192 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=MCE-DRUG NAME=Alobresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 INCHI=InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30) INCHIAUX=CMSUJGUHYXQSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143192 SCANS=13468 351.159363 3.814 364.131409 5.55 377.163971 7.19 378.170776 2.854 379.155823 12.965 405.15918 2.344 420.182068 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143193 PEPMASS=438.192 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=MCE-DRUG NAME=Alobresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 INCHI=InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30) INCHIAUX=CMSUJGUHYXQSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143193 SCANS=13469 46.687874 2.087 149.718445 2.355 173.529694 2.768 420.182159 100.0 438.194275 9.792 END IONS BEGIN IONS TITLE=CCMSLIB00010143194 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143194 SCANS=13470 41.267555 0.152 42.033867 0.129 44.049515 0.363 45.274055 0.236 50.015137 0.174 51.022961 6.131 53.038601 0.968 58.06525 0.298 63.02293 0.733 65.038582 0.236 74.01506 0.115 75.022957 0.098 77.038513 2.497 79.054169 0.098 86.015114 0.134 87.022919 0.784 88.030769 0.134 89.038559 0.969 91.054207 0.504 95.049095 11.667 95.052673 0.104 98.015083 0.206 99.022881 0.106 102.046356 0.735 103.054169 35.724998 103.058281 0.196 103.061249 0.632 103.066597 0.405 103.069962 0.343 105.044678 1.598 110.015129 0.222 111.022926 0.509 113.038582 0.557 115.054214 4.082 118.065033 0.126 119.085777 0.238 122.015106 0.222 123.023018 0.104 126.046349 0.324 128.062027 0.185 135.022888 0.093 137.038589 0.53 138.046417 0.131 139.054245 3.223 140.062164 0.087 141.069885 3.021 147.080566 1.968 149.701263 0.094 149.703445 0.15 149.709839 0.197 149.71312 0.125 149.715897 0.336 149.71817 0.157 149.723282 0.2 149.728302 0.123 149.730896 0.119 150.046387 0.939 152.062042 1.485 153.069901 6.006 158.033417 0.222 161.038651 1.613 162.046494 2.278 163.050171 0.106 163.054321 12.832 164.062119 8.876 164.065231 0.106 165.056931 0.17 165.059219 0.156 165.062454 0.494 165.065689 0.11 165.069946 77.323997 165.073227 0.276 165.078125 0.588 165.080536 0.242 166.069412 0.135 166.073624 0.109 166.077789 51.359001 166.085953 0.183 166.093719 0.19 166.110352 0.314 168.057098 1.171 169.064865 0.417 173.516617 0.299 173.522278 0.423 173.524765 0.463 173.527878 0.269 174.046524 0.141 175.054413 0.101 176.062195 1.552 177.069992 0.664 178.073059 0.112 178.077835 7.688 179.085678 11.412 180.093613 0.689 181.06369 0.655 181.071304 0.517 181.089249 0.098 181.091827 0.296 181.101288 100.0 181.110748 0.342 181.114609 0.336 181.131226 0.453 181.139053 0.713 181.14975 0.305 183.081146 0.231 193.00296 5.596 222.02948 0.692 236.045563 0.986 250.060867 0.989 402.107452 0.538 582.200745 6.385 END IONS BEGIN IONS TITLE=CCMSLIB00010143195 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143195 SCANS=13471 44.049515 0.363 45.274055 0.236 51.022827 0.376 58.06525 0.298 77.03846 1.032 91.054199 0.504 95.048965 1.999 102.046249 0.296 103.054138 35.724998 103.061249 0.632 103.066597 0.405 103.069962 0.343 105.044586 0.333 115.054131 0.726 119.085777 0.238 141.069946 2.263 147.080566 1.968 152.061874 0.461 153.069916 6.006 158.033417 0.222 165.070068 24.422001 166.07785 51.359001 166.093719 0.19 166.110352 0.314 173.516617 0.299 173.519379 0.349 173.521225 0.423 173.526291 0.433 173.52832 0.269 178.07814 1.463 179.085785 10.847 180.093658 0.689 181.06369 0.655 181.071304 0.517 181.101318 100.0 181.114929 0.336 181.131226 0.453 181.139053 0.713 181.14975 0.305 183.081146 0.231 193.00296 5.596 222.02948 0.692 236.045563 0.986 250.060867 0.989 402.107452 0.538 582.200745 6.385 END IONS BEGIN IONS TITLE=CCMSLIB00010143196 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143196 SCANS=13472 44.049442 0.706 51.022827 0.731 77.03846 2.01 91.054146 0.982 95.048943 3.892 102.046249 0.577 103.054077 69.559998 103.061249 1.231 103.066597 0.789 103.069962 0.667 105.044586 0.648 115.0541 1.413 119.085777 0.463 141.069916 4.406 147.08046 2.107 152.061874 0.897 153.069885 11.694 158.033417 0.431 165.070038 47.550999 166.07782 100.0 166.093719 0.371 166.110352 0.611 173.516617 0.582 173.52832 0.524 178.078049 2.849 179.08577 21.121 180.093506 1.342 181.064056 0.391 181.101379 59.106998 183.081146 0.45 193.00296 10.896 222.029816 0.392 236.045639 0.719 END IONS BEGIN IONS TITLE=CCMSLIB00010143197 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143197 SCANS=13473 173.519379 1.732 173.521912 2.098 181.101074 100.0 181.114929 1.665 402.107452 2.665 582.200745 31.642 END IONS BEGIN IONS TITLE=CCMSLIB00010143198 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143198 SCANS=13474 44.049591 0.346 45.274055 0.236 58.06525 0.298 91.054253 0.46 95.049156 0.283 103.054276 15.862 115.054214 0.248 141.070084 0.535 147.080627 1.968 153.069977 4.033 165.070145 7.187 166.077881 32.327 173.520477 0.391 173.526291 0.433 178.078598 0.288 179.085785 7.79 180.093918 0.377 181.063583 0.655 181.071304 0.517 181.101334 100.0 181.131226 0.453 181.139053 0.713 181.14975 0.305 193.002945 2.993 222.029373 0.692 236.045532 0.986 250.060867 0.989 END IONS BEGIN IONS TITLE=CCMSLIB00010143199 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143199 SCANS=13475 44.049442 0.706 51.022827 0.731 77.03846 2.01 91.054146 0.982 95.048943 3.892 102.046249 0.577 103.054077 69.559998 103.061249 1.231 103.066597 0.789 103.069962 0.667 105.044586 0.648 115.0541 1.413 119.085777 0.463 141.069916 4.406 147.08046 2.107 152.061874 0.897 153.069885 11.694 158.033417 0.431 165.070038 47.550999 166.07782 100.0 166.110352 0.611 173.52832 0.524 178.078049 2.849 179.08577 21.121 180.093506 1.342 181.064056 0.391 181.101379 59.106998 183.081146 0.45 193.00296 10.896 222.029816 0.392 236.045639 0.719 END IONS BEGIN IONS TITLE=CCMSLIB00010143200 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143200 SCANS=13476 173.519379 1.732 181.101074 100.0 181.114929 1.665 402.107452 2.665 582.200745 31.642 END IONS BEGIN IONS TITLE=CCMSLIB00010143201 PEPMASS=582.202 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=MCE-DRUG NAME=GW3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1 INCHI=InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) INCHIAUX=NAXSRXHZFIBFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143201 SCANS=13477 44.049591 0.346 45.274055 0.236 58.06525 0.298 91.054253 0.46 95.049156 0.283 103.054291 15.862 115.054214 0.248 141.070084 0.535 147.080627 1.968 153.069977 4.033 165.070145 7.187 166.077881 32.327 173.526291 0.433 178.078598 0.288 179.085785 7.79 180.093918 0.377 181.063583 0.655 181.071304 0.517 181.101334 100.0 181.131226 0.453 181.139053 0.713 181.14975 0.305 193.002945 2.993 222.029373 0.692 236.045532 0.986 250.060867 0.989 END IONS BEGIN IONS TITLE=CCMSLIB00010143202 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143202 SCANS=13478 41.038651 0.365 42.033905 0.5 44.049538 2.803 50.131039 0.211 51.022961 0.369 53.038628 0.635 55.017899 0.332 55.054222 5.971 56.049473 0.85 57.057323 0.462 58.065086 8.658 63.022911 2.906 64.018127 0.578 64.030708 0.556 65.038544 1.682 66.046364 6.71 67.041641 0.406 67.054131 12.788 70.065041 1.958 72.044319 3.025 72.080681 36.562 72.085159 0.458 72.087837 0.466 77.038483 0.278 78.033806 0.409 79.054138 1.147 81.033455 0.593 81.069839 0.242 85.075806 1.096 86.059975 4.242 87.022911 1.032 87.091614 5.685 89.038528 0.702 90.033798 8.211 91.041611 1.834 91.054192 2.042 93.057281 0.504 93.069809 2.355 94.04129 7.802 95.049004 0.918 95.085449 23.233 98.015137 0.249 99.091568 0.667 104.049416 0.324 106.028694 0.521 106.064995 0.951 107.04924 0.225 107.060249 0.343 107.072899 1.395 108.044365 0.328 108.080673 0.793 109.064751 0.336 110.01506 0.248 111.022926 0.66 113.038544 0.609 113.071091 0.901 115.054192 2.299 115.086563 25.368 115.0961 0.479 116.049561 0.46 117.057281 0.421 118.052505 1.556 118.065086 3.699 119.036545 1.809 119.060318 0.236 119.072922 1.166 120.080635 2.773 121.076004 4.406 122.036171 5.365 122.083809 3.357 124.11203 2.128 125.015198 12.178 126.046371 0.278 132.044479 0.251 132.068207 0.559 133.039703 1.017 133.076035 1.794 134.047424 2.033 134.059753 0.583 134.083878 0.528 135.091675 5.994 136.039261 0.864 136.112137 1.558 137.038589 0.636 137.059708 9.041 138.127762 2.96 138.982239 0.467 138.994492 10.406 139.005554 0.407 139.054199 2.187 144.080765 1.315 145.039673 7.146 146.034912 1.466 146.047455 8.296 147.055405 1.723 147.091934 0.469 148.063065 0.714 149.071014 4.431 149.688858 0.22 149.695602 0.233 149.698959 0.222 149.701859 0.305 149.705841 0.621 149.709442 0.643 149.712997 1.171 149.71582 2.162 149.718872 1.02 149.720718 0.361 149.723434 0.774 149.726898 0.482 149.730759 0.428 149.734283 0.254 149.737518 0.249 149.740723 0.22 150.046432 0.328 150.127808 0.72 152.062042 1.421 153.102478 0.411 159.091202 0.46 161.039276 0.546 161.070999 100.0 161.082855 0.442 162.046432 0.816 163.054321 4.847 164.062088 4.502 165.054733 51.949001 165.057861 0.303 165.069931 27.5 166.065292 0.216 166.077805 4.187 167.085617 0.583 168.057144 0.487 173.514862 0.574 173.52092 0.234 173.523483 1.241 173.525284 1.181 173.527527 1.259 173.532806 0.644 175.086578 0.732 179.085617 0.287 181.065216 0.604 181.170166 8.321 182.072922 0.812 185.070908 0.619 193.065018 4.2 194.072815 4.311 195.080521 0.368 196.088608 0.376 197.096405 0.464 199.031128 0.61 199.086945 0.665 200.039368 0.664 200.143799 0.418 201.046814 8.068 201.15155 1.732 202.158813 0.607 207.101791 2.449 208.088562 0.337 209.059769 0.515 209.16507 9.32 210.067841 1.707 215.154678 2.769 216.162582 0.505 217.041931 0.632 224.057343 0.37 224.083618 12.002 225.091492 35.250999 226.098694 0.657 227.026077 0.357 227.154587 0.549 228.034027 3.714 228.126541 0.692 229.041946 5.004 229.170624 2.026 231.057739 0.466 241.085266 0.405 241.134079 0.37 243.05777 1.003 243.149582 10.935 243.178116 0.469 244.027847 0.364 245.036789 0.645 254.105164 0.568 255.113083 0.334 259.052399 12.026 260.06015 5.468 261.068085 1.244 267.138428 7.878 269.128998 1.746 270.135406 0.452 277.062622 1.454 283.108643 0.492 284.116302 0.377 287.047516 1.696 297.124146 1.756 301.099762 0.769 302.107208 1.294 312.183319 0.226 319.109772 1.054 329.093597 0.417 339.169922 1.349 363.206482 0.512 391.202057 0.408 408.123566 0.409 409.132172 1.957 421.131927 0.891 433.247711 0.589 449.162628 0.437 450.169739 2.223 451.159119 0.219 451.177887 13.694 463.177704 8.434 503.208862 0.599 530.233398 0.386 545.256226 4.901 659.33606 8.234 END IONS BEGIN IONS TITLE=CCMSLIB00010143203 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143203 SCANS=13479 55.054146 2.133 56.049446 0.85 57.057323 0.462 58.065056 8.658 65.038483 0.754 67.0541 12.788 70.065041 1.958 72.044289 3.025 72.080681 36.562 72.085159 0.458 72.087837 0.466 79.054062 0.642 85.075806 1.096 86.059959 4.242 87.091606 5.685 91.054169 1.122 93.069778 2.355 94.041229 0.463 95.048813 0.681 95.085419 23.233 99.091576 0.667 106.064819 0.951 107.072922 0.836 108.080627 0.793 113.071091 0.901 115.086548 25.368 115.0961 0.479 118.065155 0.484 119.072845 0.79 120.080635 2.773 121.076027 4.406 122.035995 1.082 122.083832 3.357 124.11203 2.128 125.015213 12.178 132.068253 0.438 133.07608 1.794 134.04747 1.11 134.059464 0.491 134.083878 0.528 135.091705 5.994 136.112137 1.558 137.059753 8.48 138.127747 2.96 138.982239 0.467 138.994492 10.406 139.00528 0.364 144.080765 1.315 145.040161 0.432 146.04744 1.685 147.055405 1.723 147.091965 0.469 148.063095 0.714 149.07106 4.431 150.127808 0.72 153.102478 0.411 159.091202 0.46 161.039856 0.546 161.071014 100.0 161.082855 0.442 165.054749 51.949001 165.069733 5.108 166.07785 4.187 173.514862 0.574 173.522842 1.153 173.525238 1.181 173.528198 1.259 173.532806 0.644 175.086578 0.732 181.065643 0.604 181.170197 8.321 182.073135 0.386 185.070908 0.619 193.065048 4.2 194.072906 4.311 195.080582 0.368 196.088791 0.376 197.096512 0.405 199.031357 0.61 199.086945 0.665 200.039368 0.664 200.143799 0.418 201.046844 8.068 201.15155 1.732 202.158813 0.607 207.101822 2.449 209.165039 9.32 210.068069 1.048 215.154678 2.769 216.162582 0.505 217.042038 0.632 224.057343 0.37 224.083755 12.002 225.091553 35.250999 226.098694 0.657 227.154587 0.549 228.034073 3.714 228.126541 0.692 229.042023 5.004 229.170624 2.026 231.057739 0.466 241.084839 0.405 241.134079 0.37 243.057922 1.003 243.149582 10.935 243.178116 0.469 244.027145 0.364 245.036789 0.645 259.05249 12.026 260.060211 5.468 261.068207 1.244 267.138489 7.878 269.12915 1.746 270.135406 0.452 277.0625 1.454 283.108643 0.492 284.116425 0.377 287.047546 1.696 297.124359 1.756 301.100006 0.769 302.10733 1.294 319.10968 1.054 329.093597 0.417 339.169739 1.349 363.206482 0.512 391.202057 0.408 408.123566 0.409 409.132324 1.957 421.131927 0.891 433.247711 0.589 449.162628 0.437 450.169739 2.223 451.177795 13.694 463.177704 8.434 503.208862 0.599 530.233398 0.386 545.256226 4.901 659.33606 8.234 END IONS BEGIN IONS TITLE=CCMSLIB00010143204 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143204 SCANS=13480 72.080437 50.015999 115.086548 48.361 173.514587 28.027 173.532028 28.584999 209.165207 70.639999 545.258728 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143205 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143205 SCANS=13481 55.054085 2.133 56.049351 0.85 58.064991 8.658 65.038483 0.754 67.054047 12.788 70.064934 1.528 72.044189 3.025 72.080597 21.086 72.085793 0.372 72.087837 0.466 79.054062 0.642 85.075806 1.096 86.059921 4.242 87.091553 4.293 91.054169 1.122 93.069725 2.355 94.041229 0.463 95.048813 0.681 95.085358 21.955999 99.091576 0.667 106.064819 0.951 107.072922 0.836 108.080627 0.793 113.071281 0.657 115.086472 13.954 115.0961 0.479 118.065155 0.484 119.072845 0.79 120.08065 2.773 121.076004 4.406 122.035995 1.082 122.083801 3.357 124.112045 2.128 125.015182 12.178 132.068253 0.438 133.076065 1.794 134.04747 1.11 134.059464 0.491 134.083878 0.528 135.09169 5.994 136.112076 0.883 137.059753 8.48 138.127731 2.96 138.982239 0.467 138.994476 10.406 139.00528 0.364 144.080765 1.315 145.040161 0.432 146.04744 1.685 147.055466 1.723 147.091965 0.469 148.063095 0.714 149.07103 4.431 150.127899 0.72 153.102478 0.411 159.091202 0.46 161.039856 0.546 161.071014 100.0 165.054764 51.949001 165.069794 5.108 166.077881 4.187 173.515106 0.574 173.529282 0.933 173.533447 0.644 175.086578 0.732 181.065643 0.604 181.170288 2.384 182.073135 0.386 185.070908 0.619 193.065094 4.2 194.072922 4.311 195.080582 0.368 196.088791 0.376 197.096512 0.405 199.031357 0.61 199.086945 0.665 200.039368 0.664 201.046951 8.068 201.151794 1.329 207.101837 1.533 209.165436 1.969 210.068069 1.048 215.154831 2.769 216.162582 0.505 217.042038 0.632 224.057343 0.37 224.083801 12.002 225.091629 35.250999 226.098694 0.657 227.154694 0.531 228.03421 3.714 228.126404 0.692 229.042206 5.004 229.17067 2.026 231.057739 0.466 241.084839 0.405 241.134079 0.37 243.057922 1.003 243.149857 8.034 244.027145 0.364 245.036789 0.645 259.052673 12.026 260.060486 3.732 261.068329 0.864 267.138885 4.278 269.12915 1.746 270.135406 0.452 277.062439 0.886 283.108643 0.492 284.116425 0.377 287.048584 0.863 297.124542 1.756 301.100647 0.741 339.169983 0.782 363.206482 0.512 409.133362 1.219 421.133087 0.749 451.179932 1.127 463.179535 1.15 END IONS BEGIN IONS TITLE=CCMSLIB00010143206 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143206 SCANS=13482 115.086166 8.9 173.522842 14.006 173.525238 14.348 209.164734 52.544998 545.257019 37.189999 659.33606 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143207 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143207 SCANS=13483 55.05431 2.229 56.04958 1.628 57.057323 1.263 58.065155 14.887 67.054207 16.966 70.065125 5.356 72.044403 7.372 72.080734 100.0 72.084648 1.253 85.075798 2.299 86.060013 8.572 87.091644 15.548 93.069862 3.986 95.085472 63.543999 113.070953 2.464 115.086601 69.384003 120.080605 3.008 121.076073 5.346 122.083916 3.427 124.112007 5.584 125.015312 9.63 133.076096 1.79 135.091736 7.603 136.112167 4.261 137.059784 6.852 138.127762 7.953 138.994507 14.672 147.055222 1.322 149.071121 4.496 150.127686 1.285 161.070999 90.059998 161.082855 1.208 165.054733 43.631001 165.069336 2.262 166.077621 1.604 173.527405 3.444 181.170166 22.757999 193.06485 2.272 194.072861 3.093 200.143799 1.143 201.046722 19.462 201.151352 4.738 202.158813 1.661 207.101807 6.698 209.165085 25.49 215.15451 6.714 224.083572 8.004 225.091232 25.740999 227.15448 1.503 228.033798 4.746 228.12674 1.339 229.041779 9.578 229.170578 5.156 243.149384 29.909 243.178116 1.282 259.052124 18.658001 260.059998 14.955 261.068115 3.401 267.138275 21.546 277.062561 3.978 287.046997 4.639 297.12381 1.746 301.099396 2.104 302.10733 3.538 319.10968 2.882 329.093597 1.139 339.169586 3.691 391.202057 1.115 408.123566 1.118 409.131653 5.352 421.130951 2.438 433.247711 1.611 449.162628 1.194 450.169739 6.081 451.177612 37.455002 463.17746 23.066999 503.208862 1.637 530.233398 1.055 545.254761 13.406 END IONS BEGIN IONS TITLE=CCMSLIB00010143208 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143208 SCANS=13484 55.054085 2.133 56.049351 0.85 58.064983 8.658 65.038483 0.754 67.054047 12.788 70.064934 1.528 72.044189 3.025 72.080597 21.086 72.085793 0.372 72.087837 0.466 79.054062 0.642 85.075806 1.096 86.059921 4.242 87.091553 4.293 91.054169 1.122 93.069725 2.355 94.041229 0.463 95.048813 0.681 95.085358 21.955999 99.091576 0.667 106.064819 0.951 107.072922 0.836 108.080627 0.793 113.071281 0.657 115.086487 13.954 115.0961 0.479 118.065155 0.484 119.072845 0.79 120.08065 2.773 121.076004 4.406 122.035995 1.082 122.083801 3.357 124.112045 2.128 125.01519 12.178 132.068253 0.438 133.076065 1.794 134.04747 1.11 134.059464 0.491 134.083878 0.528 135.09169 5.994 136.112076 0.883 137.059753 8.48 138.127731 2.96 138.982239 0.467 138.994492 10.406 139.00528 0.364 144.080765 1.315 145.040161 0.432 146.04744 1.685 147.055466 1.723 147.091965 0.469 148.063095 0.714 149.07103 4.431 150.127899 0.72 153.102478 0.411 159.091202 0.46 161.039856 0.546 161.071014 100.0 165.054764 51.949001 165.069794 5.108 166.077881 4.187 173.529282 0.933 175.086578 0.732 181.065643 0.604 181.170288 2.384 182.073135 0.386 185.070908 0.619 193.065094 4.2 194.072922 4.311 195.080582 0.368 196.088791 0.376 197.096512 0.405 199.031357 0.61 199.086945 0.665 200.039368 0.664 201.046951 8.068 201.151794 1.329 207.101837 1.533 209.165436 1.969 210.068069 1.048 215.154831 2.769 216.162582 0.505 217.042038 0.632 224.057343 0.37 224.083801 12.002 225.091629 35.250999 226.098694 0.657 227.154694 0.531 228.03421 3.714 228.126404 0.692 229.042206 5.004 229.17067 2.026 231.057739 0.466 241.084839 0.405 241.134079 0.37 243.057922 1.003 243.149948 8.034 244.027145 0.364 245.036789 0.645 259.052704 12.026 260.060486 3.732 261.068329 0.864 267.138885 4.278 269.12915 1.746 270.135406 0.452 277.062439 0.886 283.108643 0.492 284.116425 0.377 287.048584 0.863 297.124542 1.756 301.100647 0.741 339.169983 0.782 363.206482 0.512 409.133362 1.219 421.133087 0.749 451.179932 1.127 463.179535 1.15 END IONS BEGIN IONS TITLE=CCMSLIB00010143209 PEPMASS=659.336 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=MCE-DRUG NAME=NVP-CGM097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1 INCHI=InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1 INCHIAUX=CLRSLRWKONPSRQ-CPOWQTMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143209 SCANS=13485 173.525238 70.910004 545.258728 40.360001 659.336121 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143210 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143210 SCANS=13486 41.038647 0.682 42.033772 0.996 44.049496 0.857 44.516994 0.151 44.979393 24.429001 46.994984 0.514 50.015137 0.476 51.022961 6.075 51.270927 0.296 52.030804 0.237 53.038616 0.378 57.987164 0.139 58.994953 3.1 59.990116 0.594 60.002827 2.756 61.010597 6.432 62.015083 0.312 62.018345 1.096 63.022907 1.674 64.030724 0.238 65.038551 15.253 68.049263 0.33 74.005798 2.719 74.015068 0.464 75.022911 1.519 76.030716 0.665 77.038536 5.825 78.013298 0.291 78.046379 2.045 79.054123 2.96 86.005653 0.785 87.022911 0.202 88.021416 3.383 89.038536 4.65 90.046379 3.339 91.047722 0.274 91.054169 61.283001 91.056816 0.855 91.060295 0.284 95.049095 4.6 98.015045 0.202 100.030739 0.139 101.03862 0.268 102.046387 2.673 103.054131 3.253 104.049126 0.421 104.061859 0.692 105.044701 0.752 105.069801 5.579 106.06501 1.429 115.054176 6.271 116.049438 0.202 116.061996 0.277 117.054893 0.136 117.057274 7.973 117.069832 15.453 117.072121 0.16 118.065079 11.12 119.04911 0.465 119.072853 0.271 119.085815 0.38 120.08078 0.837 121.010674 0.337 123.023529 0.145 123.02623 29.973 123.028427 0.298 123.031425 0.231 126.046371 1.721 127.054199 1.317 128.049484 3.143 128.062012 17.232 129.044739 0.466 129.069824 20.193001 129.072067 0.213 130.065094 6.44 131.072861 1.8 132.08075 4.115 134.018478 0.327 135.02626 1.892 144.080734 1.442 145.064514 0.602 145.07605 1.551 145.08873 0.135 146.060181 0.649 146.09639 3.726 148.021454 0.776 149.715652 0.462 150.037216 5.333 153.960129 0.29 154.993454 0.802 155.060989 0.363 163.959396 0.962 173.523758 1.402 178.056824 0.172 178.059387 0.501 178.068588 80.540001 178.077728 0.562 178.080322 0.172 188.052948 0.701 205.034348 0.803 205.043686 0.559 205.057022 0.296 205.079651 100.0 205.116135 0.425 205.124741 0.685 205.137756 0.319 END IONS BEGIN IONS TITLE=CCMSLIB00010143211 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143211 SCANS=13487 42.033772 0.996 44.049454 0.857 44.979256 1.966 46.994938 0.514 51.270927 0.296 58.994759 0.759 59.990116 0.594 61.010509 3.481 62.018345 1.096 68.049263 0.33 74.005661 1.206 77.038445 0.279 78.013298 0.291 79.053978 1.719 86.005653 0.785 88.021416 3.383 91.047722 0.274 91.054001 21.573 91.060295 0.284 95.048874 0.88 103.054031 3.253 104.049126 0.421 104.06163 0.586 105.069748 4.136 106.064842 0.622 115.054031 2.337 117.057198 3.43 117.069771 4.66 118.064995 5.557 119.072853 0.271 119.085815 0.38 120.080894 0.341 123.026161 15.316 128.049652 0.494 128.061935 3.766 129.069809 5.709 130.065002 2.566 131.072845 1.8 132.080765 1.807 135.026199 1.297 144.080704 1.442 145.064514 0.602 145.07605 1.551 146.060181 0.649 146.09639 3.726 148.021378 0.459 150.03717 1.802 153.960129 0.29 154.993454 0.802 155.060989 0.363 163.959396 0.962 173.523666 1.402 178.068634 35.053001 188.052933 0.701 205.034348 0.803 205.043686 0.559 205.057022 0.296 205.079651 100.0 205.116135 0.425 205.124741 0.685 205.137756 0.319 END IONS BEGIN IONS TITLE=CCMSLIB00010143212 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143212 SCANS=13488 42.033691 4.618 44.049366 3.975 44.979214 9.112 46.994804 2.381 58.994759 3.518 59.990116 2.754 61.010399 16.136999 62.018227 4.676 68.049263 1.528 74.005554 5.588 77.038445 1.292 79.053902 7.968 86.005524 3.639 88.021233 7.958 91.053925 100.0 91.060295 1.316 95.048874 4.077 103.05397 15.079 104.049126 1.954 104.06163 2.718 105.069626 19.17 106.064819 2.884 115.053963 10.833 117.057144 15.901 117.069641 18.379999 118.064888 25.759001 119.086136 1.41 120.080894 1.583 123.026077 70.994003 128.049652 2.288 128.061874 17.459 129.069687 18.441999 130.064957 11.894 131.072784 8.344 132.080704 8.375 135.026108 6.014 144.080597 6.405 145.064514 2.792 145.076096 2.736 146.059799 2.165 146.096252 5.515 148.021347 2.125 150.03714 6.82 155.060989 1.685 173.523666 6.5 178.068619 63.507999 188.052933 1.28 205.079742 10.442 END IONS BEGIN IONS TITLE=CCMSLIB00010143213 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143213 SCANS=13489 51.270927 0.296 62.018272 0.591 88.021324 0.934 145.075699 0.343 146.096252 0.76 154.993454 0.802 163.959396 0.962 178.068619 5.207 205.034348 0.803 205.043686 0.559 205.079651 100.0 205.116135 0.425 205.124741 0.685 205.137756 0.319 END IONS BEGIN IONS TITLE=CCMSLIB00010143214 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143214 SCANS=13490 42.033939 1.329 44.04958 1.788 44.979458 1.168 46.995132 0.976 61.010666 7.076 62.01849 3.125 74.00589 1.674 78.013298 0.831 79.05426 1.347 86.005898 1.193 88.02153 9.651 91.047722 0.782 91.05423 20.344 103.05423 2.875 105.069893 9.654 106.064873 0.983 115.054298 1.801 117.057358 3.438 117.069885 13.294 118.065117 13.211 119.072853 0.773 119.085564 1.084 123.026291 28.422001 128.062073 4.032 129.069885 16.285999 130.065201 1.979 131.072922 3.846 132.080933 2.0 135.026306 2.832 144.080811 4.114 145.076111 4.423 146.060455 1.852 146.096466 10.629 148.021439 0.956 150.037186 5.141 153.960129 0.826 178.068634 100.0 188.052917 2.0 205.057022 0.846 205.07959 57.208 END IONS BEGIN IONS TITLE=CCMSLIB00010143215 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143215 SCANS=13491 42.03371 3.667 44.049355 3.263 44.979221 9.88 58.994736 3.038 59.990345 2.189 61.01041 13.655 74.005508 5.242 77.038445 2.054 79.053917 7.529 86.005501 3.449 88.021233 8.759 91.053932 100.0 95.048851 3.197 103.054016 14.432 104.049004 2.928 104.061638 3.634 105.069641 19.152 106.064758 3.037 115.053978 10.321 117.057182 16.334 117.069641 21.899 118.064896 23.318001 119.086136 2.242 123.026085 71.455002 128.049408 3.472 128.061874 18.489 129.069702 15.914 130.064911 12.616 131.0728 9.021 132.080811 7.243 135.026169 7.833 144.08049 6.816 145.064651 3.498 145.076141 2.219 146.096283 6.034 150.036957 6.506 173.523666 10.336 178.068604 58.562 205.079895 8.542 END IONS BEGIN IONS TITLE=CCMSLIB00010143216 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143216 SCANS=13492 88.021294 0.905 146.096191 1.121 178.068481 6.956 205.034134 0.564 205.079422 100.0 205.124481 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010143217 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=MCE-DRUG NAME=TETRAMISOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(C2CN3CCSC3=N2)cc1 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 INCHIAUX=HLFSDGLLUJUHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143217 SCANS=13493 42.03397 1.716 44.049606 2.111 61.010696 6.502 74.005913 2.303 79.054314 1.678 86.005951 1.9 88.021545 9.629 91.054245 22.41 103.054283 3.451 105.069939 9.105 115.054398 2.471 117.057327 4.067 117.069916 13.408 118.065132 14.351 119.08535 1.592 123.026314 32.902 128.062134 4.498 129.069946 15.513 130.065201 2.056 131.072968 3.646 132.081024 2.472 135.026321 3.201 144.080872 4.334 145.076172 4.787 146.096512 12.863 148.021637 1.282 150.037247 4.788 178.06871 100.0 188.053101 1.752 205.057022 1.347 205.079681 50.433998 END IONS BEGIN IONS TITLE=CCMSLIB00010143218 PEPMASS=260.164 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=MCE-DRUG NAME=propranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143218 SCANS=13494 41.038593 4.765 43.054253 6.852 44.049423 2.847 46.995033 3.162 50.015133 1.197 51.022972 1.415 55.017887 2.027 55.054161 1.858 56.049427 41.353001 57.934803 0.752 58.064964 21.489 58.932632 48.058998 59.94043 30.471001 60.080513 2.025 61.010567 11.245 62.018463 2.392 62.989868 1.06 63.022942 2.095 63.997711 34.324001 65.03849 1.507 72.080551 25.785999 73.956055 2.607 74.015053 2.502 74.059883 26.601999 74.927513 0.971 75.022865 1.477 75.935333 3.716 76.030724 2.192 76.943146 1.726 77.038536 3.501 78.046364 3.671 79.021103 96.542 79.023216 1.266 84.080704 1.653 86.096146 5.244 87.022903 1.185 89.038528 2.688 91.054176 1.785 92.938042 1.196 95.049103 3.144 98.015083 2.413 98.09626 23.434 99.022919 1.075 100.111855 3.906 102.046356 6.179 102.904694 3.997 103.912483 4.11 104.910118 0.672 104.920334 2.823 105.928139 8.92 111.02285 0.879 113.038391 1.117 115.054184 14.158 116.10688 88.197998 116.116623 1.252 122.014915 1.005 122.930824 1.579 123.938667 11.403 125.038658 0.914 126.046356 4.61 127.054199 3.752 128.061996 11.412 129.069794 11.246 135.93869 1.891 137.954376 69.682999 139.054184 3.348 139.933731 1.586 140.062103 1.43 141.069855 2.716 141.94928 2.846 145.064819 7.823 149.714264 1.594 149.715973 2.488 150.046417 1.399 151.054169 2.14 152.062073 27.479 152.951569 1.016 153.069855 41.562 153.949524 2.481 154.077713 11.34 155.060425 3.982 155.085495 48.363998 155.964828 28.587 157.064758 15.648 161.038696 0.748 162.046402 1.181 163.054276 6.361 164.062088 4.893 165.069992 23.653 168.057098 4.15 169.944427 5.187 173.524551 1.725 181.94429 11.096 182.072845 1.093 183.080551 100.0 183.09938 1.364 187.954773 5.192 199.954956 41.036999 206.075272 1.046 215.968597 3.632 217.966629 1.994 218.117722 4.462 222.971619 1.734 260.122864 4.3 260.165009 93.462997 END IONS BEGIN IONS TITLE=CCMSLIB00010143219 PEPMASS=260.164 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=MCE-DRUG NAME=propranolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143219 SCANS=13495 41.038494 3.232 43.054153 3.0 44.049381 3.046 55.054161 1.988 56.049332 44.245998 58.064957 22.992001 59.940315 7.025 60.080513 2.167 61.010471 11.973 72.080528 27.59 74.059807 28.462999 79.021004 77.983002 84.080704 1.769 86.096146 5.611 92.938042 1.279 98.096191 25.073 100.111855 4.179 105.928062 2.242 115.054031 2.788 116.106781 48.750999 116.116623 1.34 122.930847 1.689 123.938622 12.2 128.06189 3.594 129.069748 12.033 137.954346 74.556 139.933731 1.697 141.069748 2.906 141.94928 3.045 145.064865 5.245 152.951569 1.087 153.069687 5.989 153.949631 2.654 154.077927 2.374 155.060883 1.66 155.085434 13.628 155.964813 30.586 157.064743 16.743 165.070038 5.265 169.944427 5.549 173.524643 1.59 181.94429 11.872 183.080643 35.398998 183.09938 1.46 187.954773 5.555 199.954956 43.908001 206.075272 1.119 215.968597 3.886 217.966629 2.134 218.117722 4.774 222.971619 1.856 260.122864 4.601 260.165009 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143220 PEPMASS=260.164 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=MCE-DRUG NAME=propranolol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143220 SCANS=13496 41.038494 4.145 43.054153 3.847 44.049381 3.906 55.054161 2.55 56.049343 56.737999 58.064964 28.75 59.940315 9.009 61.010479 15.353 72.080544 16.528 74.059822 23.132 79.021004 100.0 84.080704 2.268 98.096275 2.83 100.111938 5.359 105.928062 2.875 115.054031 3.575 116.106758 5.752 122.930847 2.166 123.938622 15.645 128.06189 4.609 129.069748 15.43 137.954391 22.900999 141.069733 2.994 141.94928 3.905 145.064774 6.725 153.069687 7.68 153.949036 2.388 154.077927 3.045 155.060883 2.129 155.085464 17.476 155.964874 8.31 157.064758 7.746 165.070145 6.752 END IONS BEGIN IONS TITLE=CCMSLIB00010143221 PEPMASS=260.164 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=MCE-DRUG NAME=propranolol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143221 SCANS=13497 44.049381 3.186 56.049324 27.819 58.064953 30.839001 60.080513 2.906 61.010452 4.633 72.080521 37.006001 74.059807 38.175999 79.020958 5.924 86.096191 6.786 92.938042 1.716 98.096176 33.629002 100.111679 2.594 116.106789 65.387001 116.116623 1.797 123.938622 2.793 129.069733 3.219 137.954346 100.0 139.933731 2.276 141.069901 3.898 145.065186 1.845 152.951569 1.458 153.950043 3.56 155.085449 12.281 155.964828 41.023998 157.064728 22.457001 165.069885 4.786 169.944443 7.443 181.944321 12.403 183.080643 47.479 183.09938 1.958 187.954758 7.451 199.954865 11.36 206.075272 1.501 218.117691 4.271 260.122955 4.647 260.1651 28.705 END IONS BEGIN IONS TITLE=CCMSLIB00010143222 PEPMASS=260.164 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=MCE-DRUG NAME=propranolol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143222 SCANS=13498 56.04929 6.177 58.064941 8.139 72.080521 13.258 74.059776 10.513 86.096107 5.611 98.096199 14.351 116.106766 36.179001 137.954285 22.719999 141.069534 1.726 155.085251 2.75 155.964767 27.021 157.064743 7.104 169.944397 2.018 173.524643 1.59 181.944275 11.872 183.080658 24.156 187.954788 3.544 199.954971 43.908001 215.968597 3.886 217.966629 2.134 218.117737 4.774 222.971619 1.856 260.122803 4.601 260.164978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143223 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143223 SCANS=13499 41.038662 4.36 42.033901 1.224 43.054298 2.311 53.013493 0.085 53.038605 0.087 54.010098 0.056 54.033844 0.074 55.05426 2.836 56.049496 18.232 56.051613 0.069 57.069912 0.204 65.038582 0.2 67.054214 1.312 68.049469 0.294 69.057289 0.355 69.069824 0.098 70.065102 0.949 72.080711 0.058 79.054237 0.104 82.065117 0.656 83.072945 0.145 84.080734 30.931999 84.083069 0.432 84.085831 0.125 95.049133 0.086 96.080818 0.059 98.09639 6.741 98.100159 0.073 105.069862 0.183 106.065109 0.29 107.072914 0.333 117.057274 0.076 122.096428 0.061 123.080467 0.06 124.11219 0.186 126.105545 0.266 126.117546 0.094 126.122139 0.408 126.124779 0.201 126.12764 100.0 126.129852 1.047 126.13311 0.792 126.136475 0.812 126.139397 0.055 126.144363 0.503 126.149193 0.387 126.155907 0.23 132.080856 0.142 149.716248 0.27 150.091248 0.52 173.523926 0.135 173.525391 0.119 194.991028 0.116 275.212219 9.394 END IONS BEGIN IONS TITLE=CCMSLIB00010143224 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143224 SCANS=13500 41.038609 0.345 43.054234 0.425 55.054119 0.249 56.049377 2.574 70.06501 0.306 84.080612 15.563 84.086067 0.237 98.096291 5.009 126.105545 0.504 126.127533 100.0 126.136497 1.542 126.144363 0.954 126.149193 0.735 126.155907 0.436 150.090988 0.515 173.52298 0.257 173.525009 0.225 194.991028 0.22 275.212219 17.827999 END IONS BEGIN IONS TITLE=CCMSLIB00010143225 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143225 SCANS=13501 41.038609 0.503 43.054234 0.621 55.054119 0.364 56.049377 3.759 70.06501 0.447 84.08062 22.726 84.086067 0.346 98.096283 7.315 126.127625 100.0 126.136124 1.701 126.144485 0.773 126.149513 0.754 126.155922 0.399 150.090683 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010143226 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143226 SCANS=13502 84.080544 0.675 98.096436 0.241 126.105545 0.504 126.127594 100.0 126.136444 1.542 126.14444 0.954 126.149414 0.735 126.155891 0.436 150.091187 0.515 173.525009 0.225 275.212799 2.193 END IONS BEGIN IONS TITLE=CCMSLIB00010143227 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143227 SCANS=13503 126.127342 100.0 126.137161 1.12 126.144218 1.324 126.148674 0.915 150.090897 0.541 173.52298 0.363 194.991028 0.311 275.212158 25.212999 END IONS BEGIN IONS TITLE=CCMSLIB00010143228 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143228 SCANS=13504 41.038609 0.503 43.054234 0.621 55.054119 0.364 56.049385 3.759 70.06501 0.447 84.08062 22.726 84.086067 0.346 98.096283 7.315 126.127632 100.0 126.136086 1.701 126.144485 0.773 126.149513 0.754 126.155922 0.399 150.090683 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010143229 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143229 SCANS=13505 84.080544 0.675 98.096436 0.241 126.105545 0.504 126.127586 100.0 126.136383 1.542 126.14444 0.954 126.149414 0.735 126.155891 0.436 150.091187 0.515 173.524719 0.2 275.212738 2.193 END IONS BEGIN IONS TITLE=CCMSLIB00010143230 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143230 SCANS=13506 126.127335 100.0 126.137161 1.12 126.144218 1.324 126.148674 0.915 150.090897 0.541 275.212128 25.212999 END IONS BEGIN IONS TITLE=CCMSLIB00010143231 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143231 SCANS=13507 41.038593 1.047 46.270691 0.246 46.516727 0.072 55.017902 0.074 56.964813 2.078 57.06678 0.125 57.069862 2.971 61.00732 0.1 61.010559 0.225 62.015156 0.095 62.018406 0.359 63.022957 3.013 64.018204 0.712 75.022957 0.072 77.038605 0.135 79.021088 0.177 84.959656 5.275 84.965866 0.146 87.022942 0.943 88.018196 2.996 89.038605 2.462 90.033844 0.234 95.049171 0.204 102.970161 0.91 103.041656 0.207 104.04953 0.461 114.033905 30.604 114.035965 0.344 114.038597 0.278 114.041397 0.067 115.041756 0.092 116.049568 1.55 117.057419 0.222 120.044632 0.095 120.980759 0.287 129.04483 0.344 130.040222 0.083 130.052704 0.096 131.060501 2.318 132.044525 6.802 132.046768 0.072 134.060226 0.138 134.978653 0.159 140.037003 0.372 141.03833 0.154 141.041626 0.064 141.04483 27.641001 141.047104 0.201 141.051331 0.219 142.052704 0.132 143.060501 0.071 144.055603 0.073 144.068298 0.098 149.708496 0.07 149.713425 0.193 149.716202 0.27 149.71875 0.163 149.720383 0.063 149.724258 0.064 153.044876 0.151 154.052658 0.072 156.031982 0.208 157.039948 0.134 157.063599 0.241 158.071503 0.423 159.055481 7.931 162.950974 0.173 162.973877 2.819 167.048065 0.252 168.055878 3.821 169.051178 0.104 169.063614 0.133 173.52449 0.141 173.526138 0.105 176.082184 0.119 180.055893 0.273 180.984528 2.581 181.063614 0.202 182.071732 0.19 184.074936 0.257 185.043793 0.251 185.051315 0.173 185.05896 0.072 185.0616 0.065 185.067017 0.166 185.069809 0.221 185.072647 0.692 185.074783 0.355 185.082413 100.0 185.090134 0.7 185.092178 0.603 185.09494 0.288 185.097672 0.123 185.100616 0.124 185.10347 0.065 185.10878 0.066 185.113281 0.233 185.121216 0.293 186.050934 0.07 186.057098 0.18 186.066483 29.089001 186.074051 0.199 186.076279 0.173 186.079193 0.076 197.082474 1.067 198.066467 0.166 198.09021 2.835 198.994766 0.176 199.097992 0.241 211.09816 0.176 241.087738 0.341 241.099411 0.288 241.145279 43.625999 241.18959 0.179 241.203476 0.305 END IONS BEGIN IONS TITLE=CCMSLIB00010143232 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143232 SCANS=13508 41.038593 2.4 56.964725 1.638 57.06678 0.286 57.069862 6.81 61.010559 0.517 62.018406 0.824 79.021088 0.407 84.959602 12.091 84.965866 0.336 102.970154 2.086 114.033783 1.487 120.980759 0.657 131.06041 1.333 132.044357 0.91 134.978653 0.365 141.0448 3.871 158.071701 0.631 159.055374 2.444 162.950974 0.396 162.973877 6.462 168.055908 2.027 173.525604 0.297 180.984528 5.917 185.043793 0.575 185.051315 0.396 185.082413 88.585999 185.113281 0.533 185.121216 0.672 186.066528 24.997999 197.082764 1.22 198.090271 1.927 198.994766 0.404 211.09816 0.404 241.087738 0.782 241.099411 0.66 241.145279 100.0 241.18959 0.41 241.203476 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010143233 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143233 SCANS=13509 41.038551 4.081 56.964672 2.785 57.069786 9.459 61.01049 0.72 62.01825 0.848 84.959511 20.011 84.965866 0.571 102.970093 3.547 114.033783 2.529 120.980652 1.111 131.06041 2.267 132.044357 1.547 134.978622 0.581 141.044769 6.582 158.071701 1.073 159.055374 4.155 168.055771 3.447 185.043823 0.638 185.082474 100.0 186.066559 42.502998 197.082642 2.075 198.090286 3.276 211.09816 0.686 241.145081 1.062 END IONS BEGIN IONS TITLE=CCMSLIB00010143234 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143234 SCANS=13510 79.021111 0.407 84.959656 2.113 162.950974 0.396 162.973877 6.462 180.984528 5.917 185.08255 6.08 198.994766 0.404 241.087738 0.782 241.099411 0.66 241.145294 100.0 241.18959 0.41 241.203476 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010143235 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143235 SCANS=13511 41.038685 1.285 56.964874 0.637 57.06678 0.323 57.069927 7.688 61.010616 0.583 62.018501 0.93 79.021065 0.363 84.959679 13.649 102.970222 2.219 120.980858 0.742 134.978668 0.412 141.045227 0.379 162.973877 0.568 168.056793 0.338 173.525604 0.336 185.043777 0.649 185.051315 0.447 185.082352 100.0 185.113281 0.602 185.121216 0.759 186.066437 6.352 197.083084 0.47 198.090271 2.169 241.145096 15.071 END IONS BEGIN IONS TITLE=CCMSLIB00010143236 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143236 SCANS=13512 41.038616 3.472 56.964794 1.012 57.069843 8.908 84.959602 7.492 114.033821 2.324 131.060532 2.302 132.044418 1.656 141.044785 7.498 158.071686 1.223 159.055389 2.982 168.055725 3.654 185.082428 100.0 186.066528 45.27 197.082687 1.903 198.090271 2.715 211.09816 0.782 241.144592 0.942 END IONS BEGIN IONS TITLE=CCMSLIB00010143237 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143237 SCANS=13513 84.959595 0.855 162.973953 1.79 180.984543 1.953 185.082581 6.08 241.08757 0.782 241.099411 0.66 241.145447 100.0 241.203537 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010143238 PEPMASS=241.145 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=MCE-DRUG NAME=IMIQUIMOD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Cn1cnc2c1c1ccccc1nc2N INCHI=InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) INCHIAUX=DOUYETYNHWVLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143238 SCANS=13514 41.038681 1.214 57.06678 0.35 57.069939 6.929 84.959686 5.256 173.525604 0.364 185.043777 0.704 185.051315 0.484 185.082428 100.0 185.113358 0.541 185.121384 0.809 186.066528 6.881 197.083084 0.509 198.090347 2.148 241.145203 14.583 END IONS BEGIN IONS TITLE=CCMSLIB00010143239 PEPMASS=271.06 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=MCE-DRUG NAME=apigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143239 SCANS=13515 41.038673 5.817 43.017899 7.772 46.994957 0.804 51.022991 1.763 53.002235 0.64 53.038631 0.554 55.017902 3.759 61.010612 1.58 62.015167 0.499 62.018353 3.032 63.022953 9.342 63.026016 0.63 65.038605 25.139 67.013855 0.45 67.01783 10.638 68.997101 16.759001 69.033493 13.86 75.022926 2.036 77.002243 0.522 79.017845 1.894 79.021027 0.856 79.054298 0.558 81.033508 0.835 83.012787 2.715 85.028458 0.411 89.038612 4.034 90.046432 0.479 91.017891 0.414 91.047768 0.498 91.054237 43.702 91.056801 0.869 92.997154 0.484 97.028412 4.266 99.022964 0.434 101.038719 0.293 107.012886 0.297 107.049171 0.749 111.007767 1.009 111.044159 0.678 115.054298 0.964 117.033394 0.277 119.039062 0.423 119.049202 40.133999 119.051254 0.431 119.054283 0.377 121.028442 6.906 121.038658 0.465 125.023346 1.249 126.046371 0.474 127.038979 0.488 128.06218 0.701 129.018173 1.167 131.04924 0.872 141.069916 1.873 145.028503 20.393 145.039703 3.288 145.064896 0.678 149.715683 1.015 149.717941 0.315 150.046463 0.618 152.062119 0.678 153.010864 0.73 153.018326 100.0 153.025497 0.585 155.049133 0.661 163.0392 3.261 169.065201 1.75 171.029037 7.832 173.522034 0.403 173.525864 0.407 187.039337 0.94 192.955643 0.74 197.060257 1.243 210.965652 1.417 225.055054 1.066 229.050034 1.043 243.065887 2.053 271.060547 95.25 END IONS BEGIN IONS TITLE=CCMSLIB00010143240 PEPMASS=271.06 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=MCE-DRUG NAME=apigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143240 SCANS=13516 43.017887 8.16 46.994957 0.844 61.010612 1.659 62.018353 3.183 63.026016 0.661 65.03862 1.039 67.013855 0.473 67.017776 11.168 68.997047 9.863 69.03347 1.073 79.021027 0.899 81.033501 0.527 91.017883 0.435 91.047768 0.523 91.054184 14.573 97.028229 0.896 111.007774 0.892 115.054329 1.012 119.039062 0.444 119.049164 24.908001 121.028435 7.25 121.038658 0.488 125.023346 0.968 129.018173 1.225 131.04924 0.916 141.069916 1.967 145.028519 8.051 153.018326 39.530998 155.049103 0.671 163.0392 3.423 169.065201 1.837 171.029037 8.223 187.039337 0.987 192.955643 0.777 197.060257 1.305 210.965652 1.488 225.055054 1.119 229.050034 1.095 243.065887 2.155 271.060547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143241 PEPMASS=271.06 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=MCE-DRUG NAME=apigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143241 SCANS=13517 43.017887 20.641001 46.994957 2.136 61.010612 4.196 62.018414 8.051 65.03862 2.629 67.013855 1.195 67.017776 28.250999 68.997047 24.948999 69.03347 2.715 79.021202 2.274 81.033501 1.334 91.017883 1.1 91.047768 1.323 91.054184 36.865002 97.028229 2.266 111.007774 2.256 115.054329 2.56 119.039062 1.123 119.049164 63.007999 121.028435 18.34 121.038658 1.235 125.023346 2.448 129.018173 3.1 131.04924 2.316 141.069916 4.975 145.028519 20.367001 153.018326 100.0 155.049103 1.697 163.0392 8.66 169.065201 4.647 171.029037 20.801001 187.039337 2.498 197.060257 3.302 225.055054 2.831 229.050034 2.77 243.065887 5.452 271.060913 33.208 END IONS BEGIN IONS TITLE=CCMSLIB00010143242 PEPMASS=271.06 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=MCE-DRUG NAME=apigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143242 SCANS=13518 62.018192 1.14 63.026016 0.661 79.020813 0.721 192.955643 0.777 210.965652 1.488 271.060486 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143243 PEPMASS=271.06 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=MCE-DRUG NAME=apigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143243 SCANS=13519 43.017979 20.641001 46.995113 2.136 61.010727 3.991 62.018543 7.858 65.038826 2.086 67.013855 1.195 67.017883 28.250999 68.997162 24.948999 69.033585 2.715 79.021355 2.274 81.033501 1.334 91.017883 1.1 91.047768 1.323 91.054291 36.865002 97.028229 2.266 111.007988 1.904 115.054276 2.56 119.039062 1.123 119.049286 63.007999 121.028564 18.34 121.038658 1.235 125.023453 2.448 129.018127 3.1 131.049316 2.316 141.07016 3.677 145.02861 20.367001 153.018387 100.0 155.048965 1.697 163.039215 8.66 169.065323 3.998 171.029053 20.801001 187.039642 2.106 197.060257 3.294 225.055176 2.79 229.050598 2.77 243.065643 5.452 271.06073 33.208 END IONS BEGIN IONS TITLE=CCMSLIB00010143244 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143244 SCANS=13520 41.267529 0.144 41.771542 0.221 42.033924 0.213 43.017937 0.135 44.049568 9.188 50.015179 0.43 51.023003 0.551 52.030792 0.086 53.038651 0.267 56.049572 0.11 58.06517 0.162 59.073025 0.542 62.015186 0.129 63.022972 1.124 65.038612 0.573 70.06517 0.208 71.049164 0.149 74.015121 1.424 75.022949 0.946 76.030769 1.283 77.038582 0.983 78.01342 0.258 78.046425 1.292 84.959938 0.182 86.015129 0.417 87.022957 1.503 88.030792 0.176 89.038612 1.272 91.054268 0.304 95.049171 0.815 96.080849 0.168 98.015144 2.171 98.096458 0.152 99.022964 0.997 100.030792 0.534 101.038719 0.083 102.046432 2.549 105.044762 0.165 110.01516 0.556 111.022964 1.056 112.030838 0.075 113.03862 0.843 114.091431 10.192 115.05191 0.074 115.054283 5.338 115.056755 0.076 116.10704 23.497999 116.109108 0.386 116.111877 0.222 119.04921 0.087 119.999512 0.199 121.007332 0.268 122.01516 1.619 123.02298 0.885 124.030792 0.357 125.038628 0.595 126.04644 4.43 127.054375 0.118 128.062149 5.216 128.065063 0.075 134.015198 0.145 134.096481 0.309 135.023041 0.224 136.030838 0.078 137.038651 0.9 138.046417 0.16 139.054306 4.278 140.06218 0.084 141.066681 0.073 141.069977 3.475 143.049225 0.066 145.065033 0.181 149.038681 0.594 149.702698 0.111 149.711609 0.154 149.716125 0.241 149.718323 0.22 149.7258 0.107 149.727814 0.103 150.042892 0.075 150.046509 9.453 151.054337 4.309 152.052841 0.079 152.054855 0.32 152.062119 46.546001 152.069077 0.359 152.071472 0.16 155.060425 0.081 161.038696 2.786 162.046539 3.37 163.054321 16.83 163.062225 0.117 164.06218 11.04 165.054123 0.156 165.057068 0.123 165.059387 0.116 165.061813 0.399 165.070038 67.591003 165.078247 0.496 165.080612 0.183 165.082932 0.089 166.077927 10.069 167.052322 0.288 167.069412 0.165 167.074997 0.207 167.077377 0.603 167.085739 100.0 167.09407 0.768 167.096573 0.266 167.09877 0.211 167.118896 0.321 168.057175 0.857 169.065079 2.679 173.522324 0.117 173.524704 0.241 173.528809 0.147 180.984344 0.147 221.897141 0.241 282.185944 25.15 282.219666 0.229 282.25882 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010143245 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143245 SCANS=13521 44.049572 10.198 58.06517 0.387 59.073025 1.295 70.065186 0.498 78.01342 0.617 84.959938 0.436 96.080872 0.402 98.096489 0.363 114.091393 15.337 116.107056 36.354 134.096481 0.739 141.070251 0.563 149.718323 0.526 152.062195 25.955999 165.054123 0.372 165.070114 25.062 166.077927 9.052 167.052322 0.688 167.068802 0.394 167.0858 100.0 167.118896 0.768 169.065338 1.56 173.526566 0.432 173.528809 0.352 180.984344 0.352 221.897141 0.576 282.185944 60.104 282.219666 0.547 282.25882 0.354 END IONS BEGIN IONS TITLE=CCMSLIB00010143246 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143246 SCANS=13522 44.049576 16.802 58.06517 0.637 59.073025 2.016 70.065186 0.821 78.013443 0.656 96.080795 0.662 114.0914 11.488 116.107056 59.894001 134.096588 1.218 141.070251 0.927 152.06218 42.764 165.070084 41.291 166.077957 14.914 167.08577 100.0 169.065292 2.57 173.526566 0.711 282.185944 1.347 END IONS BEGIN IONS TITLE=CCMSLIB00010143247 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143247 SCANS=13523 114.091385 2.653 116.107262 0.784 149.718323 0.711 165.07074 0.765 167.085831 100.0 167.119003 0.722 180.984344 0.476 221.897141 0.778 282.185944 81.139 282.219666 0.739 282.25882 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010143248 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143248 SCANS=13524 44.049561 6.692 59.073021 1.295 78.013405 0.617 84.959938 0.436 96.080956 0.368 98.096489 0.363 114.091393 15.337 116.107056 25.645 134.096359 0.598 152.06221 7.315 165.054123 0.372 165.070175 9.026 166.077866 3.186 167.052322 0.688 167.068802 0.394 167.085785 100.0 167.11882 0.768 169.065521 0.43 173.528809 0.352 282.186005 11.726 END IONS BEGIN IONS TITLE=CCMSLIB00010143249 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143249 SCANS=13525 44.049603 16.802 58.06517 0.637 59.073025 2.016 70.065186 0.821 78.013443 0.656 96.080795 0.662 114.091431 11.488 116.107109 59.894001 134.097015 0.778 141.070251 0.927 152.062241 42.764 165.070114 41.291 166.078003 14.914 167.0858 100.0 169.065292 2.57 173.526566 0.711 282.185944 1.347 END IONS BEGIN IONS TITLE=CCMSLIB00010143250 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143250 SCANS=13526 114.091438 2.653 116.107262 0.784 149.718323 0.711 165.07074 0.765 167.085846 100.0 167.119003 0.722 180.984344 0.476 221.897141 0.778 282.185944 81.139 282.25882 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010143251 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143251 SCANS=13527 44.049599 6.692 59.073021 1.295 78.013405 0.617 84.959938 0.436 96.080956 0.368 98.096489 0.363 114.091423 15.337 116.107094 25.645 152.06221 7.315 165.054123 0.372 165.07019 9.026 166.077942 3.186 167.052322 0.688 167.085785 100.0 167.11882 0.768 169.065521 0.43 282.185913 11.726 END IONS BEGIN IONS TITLE=CCMSLIB00010143252 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pixantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1 INCHI=InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 INCHIAUX=PEZPMAYDXJQYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143252 SCANS=13528 44.049416 34.18 44.051682 1.345 51.023064 0.679 61.01046 2.219 61.075901 8.419 68.049522 1.262 78.033844 2.696 79.02108 3.032 89.038628 3.152 90.046455 2.415 96.044441 0.886 103.054253 1.056 104.049515 0.951 106.028786 1.266 113.038559 0.696 115.054276 2.765 116.049522 5.282 117.057343 2.467 120.044403 1.66 128.049591 0.7 129.057327 1.642 130.065201 14.468 131.060379 0.978 131.073044 0.704 132.068329 0.789 133.076019 0.934 134.023727 6.718 134.060135 9.252 134.919708 1.211 135.055328 0.889 139.054337 0.66 140.049561 9.418 141.057266 0.687 142.065277 1.375 143.060501 7.119 144.044403 0.694 144.055878 1.384 145.039658 3.459 145.050919 0.839 149.071167 0.906 149.715973 3.546 149.71788 2.159 150.046432 0.638 152.0495 3.258 154.06514 1.64 155.060425 1.863 156.068268 8.496 157.076157 25.344 158.083984 90.227997 159.055389 2.06 159.066681 0.868 161.038742 1.019 161.070984 1.185 162.046768 0.659 163.050354 1.204 163.054337 4.743 164.049652 6.35 165.044998 1.344 165.057587 0.983 165.070236 0.644 166.052704 2.677 166.065323 5.459 167.060547 6.702 167.073074 0.648 168.044647 2.103 168.06839 6.35 169.052399 3.06 169.076233 3.455 170.060226 4.195 170.084076 1.065 170.918259 1.747 173.520966 1.831 173.523926 1.709 173.52623 1.044 178.065521 0.652 179.060638 5.71 180.044556 1.477 180.055923 1.258 180.068451 0.686 181.052505 1.302 181.076294 2.354 182.060226 1.493 182.071564 1.623 182.084 1.066 183.055527 4.407 183.079102 0.721 183.091721 0.956 185.071213 1.955 188.928284 1.91 191.060608 0.715 192.068268 2.717 193.076355 4.015 194.060165 1.175 194.071487 7.684 195.055542 3.607 195.079315 5.664 196.063293 3.303 196.087143 1.41 197.047333 2.005 197.071274 5.49 198.055313 2.02 203.06073 1.207 204.068344 1.389 205.07637 1.779 206.071625 2.265 206.084503 0.972 207.055542 2.012 207.079636 1.869 208.039688 0.818 208.087326 2.495 209.047546 3.593 209.07132 3.458 209.095016 1.888 210.055222 1.131 210.066513 1.875 210.079239 0.812 210.102859 0.93 211.050598 3.479 211.07428 0.949 211.086792 0.739 212.058304 4.69 212.082153 1.116 213.066223 1.424 216.068512 0.686 218.071671 0.603 218.084442 1.068 219.079361 0.868 219.092148 2.554 220.063278 0.736 220.087479 3.483 221.071396 3.703 221.095047 1.263 222.066528 16.157 223.050598 1.62 223.074341 3.138 224.058533 3.393 224.082336 6.013 225.066422 10.476 226.074234 2.156 227.069275 1.907 227.082001 1.298 229.076294 0.808 230.072098 0.795 231.080048 0.68 233.071533 0.926 234.066544 1.914 234.079025 0.694 235.050751 0.658 235.074753 3.169 236.082474 5.474 237.066315 4.378 237.089966 0.81 238.062286 3.671 238.074112 1.24 238.0979 9.942 239.069763 5.012 239.081833 1.774 240.077576 3.889 244.087296 1.235 245.095367 1.106 246.103271 6.218 247.086624 1.884 247.110886 2.198 248.082397 6.588 249.066635 3.818 249.09024 4.34 250.061493 44.748001 250.073639 0.696 251.069351 34.407001 252.077255 25.875 253.085052 13.763 254.08017 1.759 254.092728 8.117 255.087936 1.467 256.087311 1.778 259.074371 1.192 262.061859 5.332 262.097961 1.806 263.069244 4.229 263.072052 2.503 264.077332 17.409 264.113678 0.68 265.085114 6.587 266.093048 88.739998 272.082428 1.734 273.090027 1.432 274.098297 13.045 275.106506 5.207 276.078003 1.708 277.085724 3.048 280.108917 2.136 282.112305 2.869 283.119629 47.018002 290.093201 0.705 291.100769 2.403 291.124268 1.945 292.108795 100.0 297.135651 3.878 309.135803 13.156 326.162262 16.542 END IONS BEGIN IONS TITLE=CCMSLIB00010143253 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pixantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1 INCHI=InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 INCHIAUX=PEZPMAYDXJQYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143253 SCANS=13529 44.049416 38.516998 44.051682 1.515 61.01046 2.5 61.075901 9.487 79.02108 3.417 134.023651 6.494 134.919708 1.365 157.076141 3.714 158.08403 29.618999 159.055252 1.563 167.060257 3.053 170.918259 1.969 173.520203 2.063 173.523773 1.873 181.076309 1.456 185.071014 1.42 188.928284 2.152 193.07666 1.881 195.055481 3.689 197.071793 2.96 198.055557 1.583 205.076523 1.52 207.080353 1.98 208.08754 2.28 209.071442 1.777 211.050888 1.482 219.0923 1.833 220.08815 1.59 221.071472 3.4 222.066589 2.651 224.058807 3.824 224.083023 2.403 225.066803 11.076 226.074661 1.729 235.075485 3.119 236.082977 6.169 237.066498 4.293 238.062836 4.137 238.098312 3.973 239.070694 2.637 240.077927 4.382 246.103668 5.77 247.086105 1.767 248.083191 3.062 249.067093 4.303 249.091217 2.505 250.062607 12.978 251.070099 14.787 252.077652 22.929001 253.085678 5.539 254.092667 2.34 262.062744 3.932 263.072052 2.821 264.07782 17.895 265.085754 3.327 266.093353 100.0 274.098572 11.133 275.107147 4.55 276.07843 1.924 277.086456 1.61 280.108917 2.407 282.113007 2.256 283.120209 22.41 292.109375 59.198002 297.135651 4.37 309.135803 14.825 326.162262 18.641001 END IONS BEGIN IONS TITLE=CCMSLIB00010143254 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pixantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1 INCHI=InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 INCHIAUX=PEZPMAYDXJQYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143254 SCANS=13530 44.049381 100.0 44.051682 3.934 61.01046 6.491 79.021111 3.726 134.023651 16.861 134.919708 3.543 157.076141 9.642 158.084061 70.461998 159.055252 4.058 167.060257 7.927 173.520432 5.356 181.076309 3.781 185.071014 3.686 193.07666 4.884 195.055481 9.577 197.071793 7.685 198.055557 4.111 205.076523 3.947 207.080353 5.141 208.08754 5.92 209.071442 4.614 211.050888 3.848 219.0923 4.76 220.08815 4.129 221.071472 8.827 222.066589 6.884 224.058807 9.927 224.083023 6.239 225.066803 28.757 226.074661 4.488 235.075485 8.098 236.082977 16.016001 237.066498 11.146 238.062836 10.74 238.098312 10.315 239.070694 6.845 240.078125 11.378 246.103668 14.979 247.086105 4.587 248.083191 7.951 249.066833 11.172 249.091217 6.503 250.062607 33.695999 251.070099 38.390999 252.077866 44.528 253.085678 14.38 254.092163 6.074 262.062744 10.209 263.072052 7.324 264.077911 46.459 265.085754 8.637 266.093597 35.195 274.09903 14.914 275.107239 11.813 276.07843 4.996 277.086456 4.18 283.119537 4.072 END IONS BEGIN IONS TITLE=CCMSLIB00010143255 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pixantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1 INCHI=InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 INCHIAUX=PEZPMAYDXJQYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143255 SCANS=13531 44.049458 29.472 61.075924 3.414 79.021065 3.053 158.08403 37.963001 170.918259 2.524 173.523773 2.401 188.928101 2.759 240.077576 3.269 249.067459 4.037 252.077545 29.389 254.093216 2.724 264.077698 15.367 266.093353 100.0 274.098572 14.27 275.106964 2.745 280.108917 3.086 282.113007 2.892 283.1203 28.725 292.109436 68.295998 297.135651 5.601 309.13501 3.114 326.161743 4.69 END IONS BEGIN IONS TITLE=CCMSLIB00010143256 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pixantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1 INCHI=InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 INCHIAUX=PEZPMAYDXJQYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143256 SCANS=13532 44.049446 13.175 61.075893 9.487 79.02108 3.417 158.083984 8.054 173.519943 1.878 188.928513 1.812 252.07756 12.083 266.093323 100.0 274.098053 4.488 283.120178 22.396999 292.109344 59.198002 309.135925 14.825 326.162354 18.641001 END IONS BEGIN IONS TITLE=CCMSLIB00010143257 PEPMASS=465.106 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=MCE-DRUG NAME=demeclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)ccc4O)[C@@H](O)[C@H]3C[C@@H]12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 INCHIAUX=FMTDIUIBLCQGJB-SEYHBJAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143257 SCANS=13533 41.038677 4.368 42.033924 13.48 44.049561 4.12 46.065151 11.628 55.017918 5.357 55.041729 1.118 58.065117 16.622999 68.049507 3.366 68.997116 9.363 70.065109 20.240999 72.044289 6.008 83.036568 2.341 86.059967 6.253 98.060043 100.0 126.054993 11.734 139.026611 3.416 141.069931 2.265 144.06546 2.542 149.715256 10.083 149.71817 3.397 150.046387 1.17 152.062119 20.274 154.050003 52.494999 163.054459 1.982 166.050049 2.137 169.064896 2.603 172.06076 2.569 173.518677 3.922 173.521423 1.644 173.523361 4.066 173.527054 3.484 180.057236 3.228 187.031174 14.869 197.059967 4.113 198.067825 6.993 207.021164 5.576 210.067978 2.984 215.026352 4.694 221.036621 1.689 224.047211 1.05 226.063004 5.819 231.021408 11.145 233.037109 5.531 238.062881 1.266 242.057465 1.052 243.021378 4.075 245.036942 4.837 247.017502 2.212 250.062363 1.431 252.042313 3.945 255.021118 3.269 257.036652 1.144 259.016418 18.121 260.024078 1.063 261.03183 29.674 271.016632 2.489 273.032196 7.904 277.026611 1.4 283.016571 3.457 285.03186 1.395 287.011719 10.553 289.027069 20.899 301.026886 1.52 311.011566 3.385 313.02655 5.543 317.022552 2.273 339.006012 1.345 341.021851 2.966 357.016296 1.104 430.069977 22.712999 448.080597 31.931 465.105896 3.664 END IONS BEGIN IONS TITLE=CCMSLIB00010143258 PEPMASS=465.106 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=MCE-DRUG NAME=demeclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)ccc4O)[C@@H](O)[C@H]3C[C@@H]12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 INCHIAUX=FMTDIUIBLCQGJB-SEYHBJAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143258 SCANS=13534 46.065063 14.39 58.065048 20.570999 70.064964 7.606 72.044212 7.435 86.059914 7.738 98.059929 100.0 126.054878 14.521 144.06546 3.146 154.050018 64.962997 166.049988 2.645 172.06076 3.179 173.518677 4.854 173.527924 4.311 198.068085 3.011 207.02121 6.9 210.068054 3.692 215.026932 2.824 226.063446 7.011 231.021927 9.851 233.03746 6.845 243.021881 5.043 245.03714 5.459 247.017502 2.737 252.04248 4.882 259.016754 22.424999 261.032135 36.722 271.016663 3.081 273.032379 9.781 283.017273 4.278 287.011963 13.059 289.027557 25.863001 311.012115 4.189 313.02655 6.86 317.023712 2.813 341.022034 3.671 430.07077 28.108 448.080658 39.514999 465.105896 4.534 END IONS BEGIN IONS TITLE=CCMSLIB00010143259 PEPMASS=465.106 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=MCE-DRUG NAME=demeclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)ccc4O)[C@@H](O)[C@H]3C[C@@H]12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 INCHIAUX=FMTDIUIBLCQGJB-SEYHBJAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143259 SCANS=13535 46.065071 14.39 58.065037 20.570999 70.064964 7.606 72.044212 7.435 86.059914 7.738 98.059944 100.0 126.054901 14.521 154.049896 21.561001 166.049988 2.645 173.527924 4.311 198.068085 3.011 207.02121 6.9 210.068054 3.692 215.026932 2.824 226.063446 7.011 231.021927 9.851 233.03746 6.845 243.021881 5.043 245.03714 5.459 247.017502 2.737 252.04248 4.882 259.016754 22.424999 261.032135 36.722 271.016663 3.081 273.032379 9.781 283.017273 4.278 287.011963 13.059 289.027405 25.863001 311.012115 4.189 313.02655 6.86 341.022034 3.671 END IONS BEGIN IONS TITLE=CCMSLIB00010143260 PEPMASS=465.106 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=MCE-DRUG NAME=demeclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)ccc4O)[C@@H](O)[C@H]3C[C@@H]12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 INCHIAUX=FMTDIUIBLCQGJB-SEYHBJAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143260 SCANS=13536 46.065056 16.791 58.065136 4.499 98.059761 10.704 126.054787 6.215 144.06546 4.842 154.050125 100.0 172.06076 4.894 173.51947 7.472 289.027802 22.122999 317.023712 4.33 430.071716 43.266998 448.082886 29.392 END IONS BEGIN IONS TITLE=CCMSLIB00010143261 PEPMASS=465.106 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=MCE-DRUG NAME=demeclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)ccc4O)[C@@H](O)[C@H]3C[C@@H]12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 INCHIAUX=FMTDIUIBLCQGJB-SEYHBJAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143261 SCANS=13537 154.049255 16.077 173.517654 9.558 430.068878 35.671001 448.079559 100.0 465.105896 11.475 END IONS BEGIN IONS TITLE=CCMSLIB00010143262 PEPMASS=274.07 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=MCE-DRUG NAME=ADEFOVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1 INCHI=InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) INCHIAUX=SUPKOOSCJHTBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143262 SCANS=13538 40.01823 0.319 42.033916 1.174 43.017921 2.339 43.029137 0.318 44.049553 4.911 45.03344 1.096 45.044792 0.862 46.96817 6.072 52.018185 0.343 54.02124 0.481 54.033867 1.491 55.029106 1.419 55.934345 0.651 56.049511 0.864 61.010483 2.605 62.018398 0.644 64.018173 1.07 64.97863 16.063 65.01342 3.068 66.033836 0.511 67.029068 4.268 69.044701 4.37 71.060432 0.301 72.936974 1.336 76.927773 1.597 77.013397 0.475 79.020958 1.335 81.032104 0.508 81.044716 2.887 82.028725 0.982 82.039963 0.973 82.989235 2.86 90.947533 1.801 90.994301 15.561 91.029068 2.011 92.024307 6.443 93.044754 1.21 94.039986 1.88 94.989113 0.623 97.007339 0.616 108.043053 3.49 108.055611 3.862 109.039627 0.533 109.05085 0.872 111.055305 1.514 112.999725 8.691 118.039986 3.618 118.924843 1.337 119.035202 10.012 120.05571 0.921 133.948242 1.124 135.053986 8.279 135.066559 18.690001 136.050568 2.136 136.061768 55.140999 136.064072 0.542 137.045746 4.181 139.015411 1.932 145.050903 6.074 148.061951 0.764 149.713348 0.294 149.715988 1.364 149.717834 0.522 151.958664 2.472 157.011154 0.815 162.077499 100.0 162.085358 0.703 163.061539 1.082 163.085144 1.009 173.52037 0.619 173.523453 0.7 178.072525 0.775 180.087784 0.565 182.022919 0.303 189.017349 0.335 192.08812 40.307999 195.94841 2.77 195.993073 1.506 213.959305 1.48 226.03598 0.31 226.04924 37.369999 238.04953 1.042 256.059723 5.63 274.070435 43.737 END IONS BEGIN IONS TITLE=CCMSLIB00010143263 PEPMASS=274.07 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=MCE-DRUG NAME=ADEFOVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1 INCHI=InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) INCHIAUX=SUPKOOSCJHTBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143263 SCANS=13539 44.049507 1.415 45.033401 2.507 46.967937 2.123 55.934345 1.489 61.010483 5.956 62.018398 1.472 64.9785 20.285 69.044525 1.606 72.936943 3.054 76.927773 3.651 79.020958 3.051 90.947533 4.118 90.994156 13.94 94.040131 1.546 94.989113 1.424 97.007339 1.409 108.055435 2.926 112.99968 19.871 118.924843 3.056 119.035255 2.73 133.948242 2.571 135.053955 6.661 135.066483 17.725 136.061707 45.470001 137.045776 3.1 139.015411 4.418 145.050903 5.362 148.061966 1.746 151.958664 5.652 157.011154 1.863 162.07756 64.429001 163.061371 1.658 163.084946 2.307 173.52037 1.415 173.522888 1.339 180.087784 1.291 192.088226 30.271 195.94841 6.333 195.993073 3.444 213.959305 3.384 226.049408 30.204 238.04953 2.382 256.059723 12.871 274.070435 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143264 PEPMASS=274.07 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=MCE-DRUG NAME=ADEFOVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1 INCHI=InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) INCHIAUX=SUPKOOSCJHTBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143264 SCANS=13540 44.049507 2.196 45.033363 3.891 46.967937 3.295 55.934345 2.311 61.010448 9.244 62.018459 2.203 64.978477 31.483999 69.044525 2.492 72.936897 4.741 76.927765 5.667 79.020905 4.089 90.947479 6.391 90.994141 21.636 94.040131 2.399 94.989258 2.211 97.007339 2.187 108.055435 4.542 112.999649 27.83 119.035255 4.237 135.053955 10.338 135.066437 27.51 136.061707 46.423 137.045776 4.811 139.015472 2.276 145.050964 8.323 148.061966 2.71 157.011154 2.892 162.077576 100.0 163.061371 2.573 163.084946 3.581 173.52037 2.196 192.08847 8.202 226.049515 15.768 END IONS BEGIN IONS TITLE=CCMSLIB00010143265 PEPMASS=274.07 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=MCE-DRUG NAME=ADEFOVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1 INCHI=InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) INCHIAUX=SUPKOOSCJHTBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143265 SCANS=13541 79.020996 2.143 133.947998 2.571 136.061417 10.546 139.015305 1.676 151.958572 5.652 162.077026 1.69 192.087875 5.25 195.94841 6.333 195.993073 3.444 213.959305 3.384 226.048889 3.221 256.059509 12.871 274.070404 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143266 PEPMASS=274.07 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=MCE-DRUG NAME=ADEFOVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1 INCHI=InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) INCHIAUX=SUPKOOSCJHTBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143266 SCANS=13542 45.033466 2.444 61.010536 6.102 62.018337 2.371 64.978554 13.318 72.937042 2.154 76.92778 3.001 79.020973 4.913 90.947594 6.311 90.994186 11.667 94.988968 2.23 112.999702 31.997 118.924843 4.921 133.948502 3.915 135.06662 8.785 136.061768 73.216003 139.015442 7.114 145.05069 2.844 151.958969 2.754 162.077576 100.0 173.522888 2.156 180.087784 2.079 192.088242 48.743 226.049423 48.636002 238.04953 3.836 256.059967 15.924 274.071106 5.94 END IONS BEGIN IONS TITLE=CCMSLIB00010143272 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143272 SCANS=13548 41.038647 0.458 42.033894 12.097 43.029133 0.777 51.022961 1.598 53.038597 15.423 54.03384 17.143999 55.029099 0.798 55.041702 0.428 55.054237 0.465 56.049492 0.366 65.038528 53.198002 65.04084 0.403 66.02124 0.38 66.033798 7.596 67.029037 31.219 67.041611 2.224 68.049423 14.965 70.065132 0.233 78.033798 3.263 80.049416 31.546 80.051506 0.475 81.044662 14.933 81.046753 0.277 81.057251 0.662 82.052505 0.739 82.065079 11.341 83.060326 1.563 92.036911 0.268 92.049385 54.131001 92.051964 0.662 92.055458 0.694 93.044685 0.512 93.05719 1.713 94.065125 0.912 95.060333 35.192001 95.063065 0.655 96.044273 1.141 96.068054 1.297 105.044693 1.608 107.047768 1.244 107.05825 0.195 107.060326 10.659 108.044327 38.056999 108.048615 0.302 110.059937 10.757 120.055649 0.62 122.071236 23.186001 122.074524 0.316 123.079071 0.971 124.081497 0.325 124.086899 100.0 124.089142 1.386 124.092201 0.948 125.070885 13.304 125.073318 0.254 149.71254 0.358 149.715805 0.797 154.064987 0.233 155.072983 0.29 156.011429 33.528 173.523987 0.539 174.022247 1.302 186.033325 21.955999 196.087204 1.045 204.021011 0.528 204.032486 0.515 204.0439 89.125 204.052643 0.424 204.054993 0.459 204.058456 0.302 213.113754 4.933 279.0914 40.987999 END IONS BEGIN IONS TITLE=CCMSLIB00010143273 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143273 SCANS=13549 42.033775 1.128 54.033714 3.15 65.038414 30.528999 66.033623 1.143 68.049309 5.937 80.049263 7.986 81.044518 6.37 82.064964 2.11 92.049332 81.373001 92.055458 1.37 93.057159 3.385 94.065125 1.801 95.060219 15.413 96.044022 1.005 96.068016 2.562 107.060181 2.867 108.044289 72.896004 110.059914 21.250999 120.055763 1.224 122.071228 7.012 123.079109 1.919 124.086922 77.491997 125.070786 6.212 156.011429 66.235001 173.524628 1.064 174.022247 2.571 186.033478 11.554 196.087296 2.064 204.021011 1.042 204.043961 100.0 213.113785 9.746 279.0914 80.973 END IONS BEGIN IONS TITLE=CCMSLIB00010143274 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143274 SCANS=13550 42.033775 1.386 54.033714 3.87 65.038414 37.516998 66.033623 1.405 68.049278 7.296 80.049263 9.815 81.044518 7.828 82.064964 2.593 92.049278 100.0 92.055458 1.684 93.057091 4.159 94.065147 1.153 95.060204 18.941 96.044022 1.235 96.068016 3.148 107.060181 3.524 108.044235 89.582001 110.059891 26.115 120.055672 1.504 122.071152 8.617 123.07901 2.358 124.086838 95.231003 125.070786 7.634 156.011475 4.495 173.52536 1.131 196.087296 2.536 204.044098 5.985 213.113922 5.833 END IONS BEGIN IONS TITLE=CCMSLIB00010143275 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143275 SCANS=13551 68.049423 1.216 92.049484 24.961 93.05735 1.386 94.06514 1.801 95.060349 1.842 108.044403 33.736 110.060074 3.605 120.05587 1.045 122.071335 4.74 123.079285 1.027 124.086983 72.507004 156.011444 66.235001 174.022461 1.45 186.033524 11.554 204.021011 1.042 204.043991 100.0 213.1138 9.746 279.091614 12.788 END IONS BEGIN IONS TITLE=CCMSLIB00010143276 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143276 SCANS=13552 92.049515 4.786 94.065094 1.177 108.044373 7.757 124.08696 36.324001 156.011414 43.108002 173.524002 1.08 174.022125 2.608 186.033371 5.986 204.04393 100.0 213.113632 4.952 279.09137 82.135002 END IONS BEGIN IONS TITLE=CCMSLIB00010143277 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143277 SCANS=13553 42.033752 1.367 54.033699 3.239 65.038406 35.383999 66.033493 1.596 68.04924 5.907 80.049255 8.255 81.044495 6.375 82.06498 2.442 92.049255 100.0 92.05545 1.42 93.057053 4.726 95.060188 17.174 96.067955 2.84 107.060089 3.285 108.044212 87.622002 110.059868 18.464001 122.071198 6.624 123.079071 2.68 124.086807 86.855003 125.070801 7.71 156.011444 3.288 196.087296 2.882 204.044083 5.596 213.114029 5.029 END IONS BEGIN IONS TITLE=CCMSLIB00010143278 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143278 SCANS=13554 92.049454 28.177999 93.057343 1.435 94.065125 2.033 95.060272 1.247 108.04435 36.119999 110.060051 1.602 122.071236 3.945 123.07917 1.118 124.086922 73.313004 156.011368 64.803001 186.033417 13.043 204.043884 100.0 213.113571 11.002 279.091431 14.132 END IONS BEGIN IONS TITLE=CCMSLIB00010143279 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=MCE-DRUG NAME=sulfamethazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010143279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143279 SCANS=13555 92.049553 4.786 94.065178 1.16 108.044411 7.11 124.08699 32.723999 156.011444 38.550999 174.022156 2.441 186.033325 2.665 204.043961 100.0 213.113663 4.952 279.091431 82.135002 END IONS BEGIN IONS TITLE=CCMSLIB00010143280 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143280 SCANS=13556 41.038643 2.653 53.002048 1.462 57.069809 100.0 65.038551 11.917 92.049423 15.525 109.028526 0.838 111.044098 0.883 118.052452 1.428 119.060349 4.19 120.044319 35.693001 121.039574 1.334 137.046722 3.092 149.070755 1.746 149.716034 5.368 156.080948 1.011 156.995422 1.21 173.51506 1.505 173.520233 2.265 173.523422 3.093 173.525909 2.261 173.52916 1.709 177.066116 11.213 183.068008 2.978 184.075821 2.307 194.068604 3.096 210.054901 0.8 211.063034 8.268 212.07103 4.573 228.065765 0.776 276.032837 8.342 360.090851 22.667999 435.118866 1.458 END IONS BEGIN IONS TITLE=CCMSLIB00010143281 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143281 SCANS=13557 53.002048 2.032 57.069721 100.0 120.044258 20.98 137.046722 4.296 149.070633 2.426 173.51506 2.09 173.520096 3.146 173.523193 4.297 173.52916 2.374 177.066147 15.576 184.075851 3.204 194.068604 4.301 211.063095 11.486 212.071167 6.353 276.032898 8.24 360.090851 31.490999 435.118866 2.026 END IONS BEGIN IONS TITLE=CCMSLIB00010143282 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143282 SCANS=13558 53.002048 2.032 57.06971 100.0 120.044235 20.98 137.046722 4.296 173.51976 3.119 173.5233 3.941 184.075851 3.204 211.063095 11.486 212.071167 6.353 END IONS BEGIN IONS TITLE=CCMSLIB00010143283 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143283 SCANS=13559 57.069775 60.924 120.044235 8.408 173.520432 9.99 173.523087 13.647 177.066147 49.463001 276.032379 11.424 360.09082 100.0 435.118866 6.434 END IONS BEGIN IONS TITLE=CCMSLIB00010143284 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143284 SCANS=13560 57.069721 100.0 120.044388 6.926 149.070633 4.152 173.51506 3.577 173.52916 4.063 177.066147 23.431 194.068604 7.361 276.033142 14.103 360.090881 39.813999 END IONS BEGIN IONS TITLE=CCMSLIB00010143285 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143285 SCANS=13561 53.002048 2.032 57.069736 100.0 120.044289 20.98 137.046661 4.296 173.5233 3.941 184.075851 3.204 211.063019 11.486 212.07103 6.353 END IONS BEGIN IONS TITLE=CCMSLIB00010143286 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143286 SCANS=13562 57.069572 60.924 120.044235 8.408 173.523087 13.647 177.065536 49.463001 276.032379 11.424 360.089752 100.0 435.118866 6.434 END IONS BEGIN IONS TITLE=CCMSLIB00010143287 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143287 SCANS=13563 57.069736 100.0 120.044586 6.926 173.52916 4.063 177.066177 23.431 194.068741 7.361 276.033173 14.103 360.090881 39.813999 END IONS BEGIN IONS TITLE=CCMSLIB00010143288 PEPMASS=421.121 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=MCE-DRUG NAME=Doripenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 INCHIAUX=AVAACINZEOAHHE-VFZPANTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143288 SCANS=13564 41.038639 1.146 43.017895 1.635 44.97942 9.336 55.05423 3.858 56.049446 15.128 57.04454 3.173 58.960232 2.763 59.060188 10.987 65.038582 1.328 67.04158 3.978 67.054176 1.627 68.049416 100.0 69.033447 1.668 69.044632 9.761 69.057327 1.11 70.064934 3.989 73.010483 7.4 80.0494 26.783001 81.057259 36.724998 82.065002 41.514999 84.044342 1.015 84.080521 11.812 85.010567 14.371 87.026009 2.55 94.064896 7.949 97.075897 2.36 99.026253 2.136 99.091492 42.818001 100.021416 6.78 101.10714 2.204 102.03714 2.63 108.04422 3.422 109.064789 1.28 109.075996 2.045 110.00589 1.341 110.059875 3.359 111.091469 5.314 112.021439 94.698997 112.075676 1.221 113.029358 2.631 113.070938 1.059 114.037109 47.424 116.016449 5.567 121.006416 2.943 124.021248 4.729 125.041801 1.687 126.03714 4.095 127.021126 7.685 129.047989 6.521 129.978027 1.737 131.063599 32.513 138.037155 11.396 140.016388 24.375 141.036484 2.232 141.048065 1.178 143.063782 1.606 147.988388 1.354 149.713516 3.883 149.716293 6.823 150.037109 5.689 151.03241 1.156 152.052979 6.237 152.106979 2.897 156.011276 4.335 156.047806 0.988 161.037949 12.494 161.107162 2.692 162.115143 5.817 164.052444 2.189 170.026794 2.192 170.117401 9.291 173.517776 2.517 173.520416 3.093 173.522003 3.226 173.524658 3.998 173.531296 2.532 176.052902 2.188 178.064545 6.24 178.068604 2.648 181.043427 1.381 193.010101 6.55 195.095123 6.68 198.057922 3.105 200.07428 3.142 207.058701 1.41 212.121582 23.278999 216.984192 4.102 220.090454 17.42 236.085114 1.017 237.105789 9.442 238.100677 4.982 239.08522 2.507 242.048248 2.8 256.111511 7.937 263.13623 0.983 272.052368 8.798 274.068146 75.435997 298.158691 24.621 300.047485 11.21 306.127594 7.984 318.057831 16.438 324.138184 3.527 342.148254 25.280001 421.122009 4.741 END IONS BEGIN IONS TITLE=CCMSLIB00010143289 PEPMASS=421.121 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=MCE-DRUG NAME=Doripenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 INCHIAUX=AVAACINZEOAHHE-VFZPANTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143289 SCANS=13565 56.049282 5.024 57.04454 3.351 58.960232 2.918 59.060188 11.602 67.041466 3.678 68.049248 27.308001 69.044426 2.934 70.06488 4.212 73.010422 7.814 80.049225 13.146 81.057121 7.202 82.06485 43.839001 84.08049 12.473 85.010361 5.596 87.026009 2.693 94.064873 8.394 97.075806 2.492 99.091263 45.215 100.021248 7.159 101.10714 2.328 108.044182 3.614 110.059875 3.547 111.091125 3.501 112.021339 100.0 114.03698 44.412998 121.006416 3.108 124.021248 4.994 126.037163 4.325 127.021095 8.115 129.047745 4.193 131.063553 34.334 138.037155 12.034 140.016342 25.74 141.036209 2.357 149.712234 2.24 150.037033 6.007 152.05304 6.586 156.011261 4.578 161.037994 4.856 161.107162 2.843 162.115143 6.143 164.052246 2.311 170.026794 2.315 170.117172 9.8 173.517776 2.658 173.520416 3.266 173.531296 2.673 176.052902 2.31 178.064545 6.589 178.068604 2.796 195.095062 4.6 198.057922 3.278 200.074326 3.318 212.121536 24.582001 216.984192 4.332 220.090439 18.396 237.105621 4.461 238.100677 5.261 242.048248 2.957 256.11142 8.382 272.052368 9.29 274.068146 79.658997 298.158783 25.999001 300.047516 11.838 306.127594 8.431 318.057831 17.358999 324.138184 3.725 342.148254 26.695 421.122009 5.006 END IONS BEGIN IONS TITLE=CCMSLIB00010143290 PEPMASS=421.121 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=MCE-DRUG NAME=Doripenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 INCHIAUX=AVAACINZEOAHHE-VFZPANTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143290 SCANS=13566 56.049282 5.024 57.04454 3.351 58.960232 2.918 59.060188 11.602 67.041466 3.678 68.049248 27.308001 69.044426 2.934 70.06488 4.212 73.010422 7.814 80.049225 13.146 81.057121 7.202 82.064873 43.839001 84.08049 12.473 85.010361 5.596 87.026009 2.693 94.064873 8.394 97.075806 2.492 99.0914 24.511999 100.021248 7.159 101.10714 2.328 108.044182 3.614 110.059875 3.547 112.021362 100.0 114.03698 44.412998 121.006416 3.108 124.021248 4.994 126.037163 4.325 127.021095 8.115 129.047852 3.692 131.063614 34.334 138.037155 12.034 140.016342 25.74 141.036209 2.357 150.037033 6.007 152.05304 6.586 156.011261 4.578 161.037994 4.856 161.107162 2.843 162.115143 6.143 164.052246 2.311 170.026794 2.315 173.520416 3.266 176.052902 2.31 178.068604 2.796 195.095337 4.6 220.090881 17.169001 END IONS BEGIN IONS TITLE=CCMSLIB00010143291 PEPMASS=421.121 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=MCE-DRUG NAME=Doripenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 INCHIAUX=AVAACINZEOAHHE-VFZPANTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143291 SCANS=13567 99.091225 35.645 112.021347 6.103 170.117096 8.604 173.517776 3.59 178.064529 8.9 198.057968 4.428 200.074509 4.482 212.121674 19.207001 216.983734 5.851 220.090225 15.758 237.105576 4.11 238.100754 5.38 242.047638 3.994 256.11142 8.699 272.05249 8.106 274.068237 100.0 298.158722 35.117001 300.047516 14.179 306.127747 11.387 318.057861 23.447001 324.138184 5.031 342.148254 36.057999 421.122009 6.762 END IONS BEGIN IONS TITLE=CCMSLIB00010143292 PEPMASS=421.121 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=MCE-DRUG NAME=Doripenem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 INCHIAUX=AVAACINZEOAHHE-VFZPANTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143292 SCANS=13568 82.064629 5.626 99.091217 56.761002 111.091125 4.396 112.021164 17.666 129.047638 5.264 131.063126 6.357 149.712234 2.812 170.117218 12.302 173.531296 3.356 178.064575 6.717 195.094589 3.31 198.057861 3.791 200.074097 3.093 212.121445 30.860001 216.985001 3.121 220.090164 23.093 237.105652 5.6 238.100616 6.604 242.049026 2.916 256.11142 10.522 272.052277 11.662 274.068054 100.0 298.158844 27.106001 300.047516 14.86 306.127441 8.85 318.057739 10.504 342.148285 24.684999 END IONS BEGIN IONS TITLE=CCMSLIB00010143293 PEPMASS=478.186 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=MCE-DRUG NAME=Didesmethylrocaglamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1 INCHI=InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 INCHIAUX=RMNPQEWLGQURNX-PXIJUOARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143293 SCANS=13569 51.022984 6.751 52.030807 1.762 53.038658 1.055 54.046455 1.562 55.017902 0.862 63.022953 4.171 64.030785 5.417 65.038582 3.991 67.017906 1.077 67.054199 2.047 68.997078 1.976 69.033485 6.013 77.038574 15.565 78.046371 5.965 79.054283 1.508 80.025642 1.943 82.04129 2.261 83.049103 2.202 91.054161 4.078 92.025681 14.815 92.036842 1.013 94.041306 1.007 95.04911 15.16 97.028397 12.726 99.044029 13.961 103.053871 4.972 104.049484 1.154 105.033386 6.7 105.044693 2.115 107.049194 1.92 108.020554 3.176 109.065109 1.986 111.044022 4.481 112.051857 15.898 115.054184 26.504 117.069908 1.215 121.064758 21.440001 123.04406 5.48 124.051849 2.68 125.023308 1.827 125.059753 3.537 127.075127 0.955 129.069977 1.707 130.041611 0.894 131.049179 7.959 134.060059 4.462 135.044083 49.439999 135.055298 2.536 140.046814 7.928 141.054733 2.282 143.049026 5.427 145.064774 9.808 149.713821 2.617 149.715439 6.279 155.070343 100.0 155.084885 1.84 157.064804 12.419 163.054428 5.611 164.062164 1.694 165.070038 5.324 167.070602 5.836 170.060486 1.361 171.080673 2.946 173.059921 4.33 173.516785 2.002 173.521408 1.657 173.523132 3.818 173.526215 2.173 173.531555 1.943 174.055374 4.822 178.077484 0.959 181.049805 15.516 189.070053 4.279 190.077866 5.876 191.085648 5.167 192.066315 2.024 192.093475 3.307 199.075607 4.255 202.077866 8.915 203.085846 5.033 204.093613 3.919 206.096725 5.59 207.080734 1.855 207.104523 1.325 208.088364 4.061 209.096313 2.865 215.085953 2.528 216.081665 1.065 217.088928 4.277 218.073013 13.626 218.096848 1.584 219.080658 5.055 219.104721 1.147 220.088715 8.806 221.082169 3.857 221.096588 3.12 222.085403 3.335 223.08757 3.274 223.112045 17.211 227.070709 3.588 230.072678 2.105 231.080963 8.115 232.088425 3.121 233.096497 6.684 234.076859 5.332 234.091736 4.304 235.099487 3.107 235.111786 1.516 236.083618 11.432 237.091385 2.498 241.086487 1.047 245.096237 5.844 246.06813 3.964 248.083786 2.403 250.07782 0.901 251.107071 16.830999 255.065659 3.366 257.117493 2.896 261.09137 11.385 263.094208 3.046 263.10733 19.305 269.081207 1.62 278.118225 43.938999 279.102875 19.278999 283.060577 4.618 284.104767 1.3 297.076172 0.987 298.084442 10.158 306.11377 10.642 307.097748 15.761 313.107635 25.731001 324.124115 32.546001 373.144531 14.908 442.168915 2.043 443.149811 2.044 461.158051 2.341 END IONS BEGIN IONS TITLE=CCMSLIB00010143294 PEPMASS=478.186 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=MCE-DRUG NAME=Didesmethylrocaglamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1 INCHI=InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 INCHIAUX=RMNPQEWLGQURNX-PXIJUOARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143294 SCANS=13570 91.054085 10.809 95.048927 10.914 103.053871 14.104 105.033279 19.004999 107.049141 5.447 109.065109 5.633 115.054085 43.004002 121.064644 43.050999 131.049164 22.577999 135.044098 80.925003 143.048828 12.534 145.064728 25.117001 149.714279 6.242 155.070374 100.0 155.084885 5.221 157.064789 35.228001 167.070602 16.554001 173.059967 12.282 173.516785 5.68 173.521973 10.413 173.531555 5.511 174.055374 13.678 181.049805 44.013 191.08577 8.485 192.066315 5.74 202.077713 16.171 203.085968 14.278 204.093597 11.116 208.088272 7.006 209.096313 8.128 215.086075 7.172 218.073135 38.651001 219.080582 14.34 220.088821 24.978001 221.082169 10.941 221.09671 8.851 222.085403 9.459 223.08757 9.288 223.112183 42.758999 230.072678 5.972 231.081116 23.018999 232.088364 8.852 233.096634 18.961 234.076859 15.124 236.083755 32.426998 237.091385 7.087 245.096115 16.577999 246.068222 11.244 248.083786 6.816 251.1073 45.570999 261.091522 32.296001 263.107391 54.759998 278.118805 73.504997 279.102875 54.688 298.085358 14.554 306.11377 30.188 307.097748 44.708 313.108276 47.582001 324.124115 92.321999 373.144531 42.287998 442.168915 5.796 443.149811 5.797 461.158051 6.642 END IONS BEGIN IONS TITLE=CCMSLIB00010143295 PEPMASS=478.186 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=MCE-DRUG NAME=Didesmethylrocaglamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1 INCHI=InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 INCHIAUX=RMNPQEWLGQURNX-PXIJUOARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143295 SCANS=13571 91.054085 13.357 95.048927 13.486 103.053871 17.427999 105.033279 23.483999 107.049141 6.731 109.065109 6.961 115.054085 53.140999 121.064644 53.198002 131.048981 27.899 135.043976 100.0 143.048828 15.488 145.064728 31.038 155.070206 69.342003 157.064789 43.530998 167.070389 20.455999 173.059967 15.177 173.516785 7.019 181.04982 54.387001 191.08577 10.485 192.066315 7.094 202.077713 19.983 203.085968 17.643 204.093597 13.737 208.088272 8.658 209.096313 10.044 215.086075 8.862 218.073135 47.761002 219.080582 17.719999 220.088821 30.865 221.09671 10.938 223.112183 52.838001 230.072678 7.38 231.081116 28.445 232.088364 10.938 233.096634 23.43 236.083755 40.07 245.096115 20.486 246.068222 13.894 248.083786 8.423 251.107208 56.313 261.091522 39.908001 263.106506 14.98 278.118591 40.543999 298.085358 17.983999 END IONS BEGIN IONS TITLE=CCMSLIB00010143296 PEPMASS=478.186 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=MCE-DRUG NAME=Didesmethylrocaglamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1 INCHI=InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 INCHIAUX=RMNPQEWLGQURNX-PXIJUOARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143296 SCANS=13572 131.049576 10.459 135.044281 65.32 155.070526 100.0 155.084885 5.324 167.070724 13.006 173.531555 5.62 174.05545 13.948 181.049759 10.966 221.081482 5.588 222.085632 9.235 234.076614 15.187 237.091995 7.227 263.106964 19.514 278.118561 56.469002 279.102631 27.784 306.113312 30.785 307.097046 33.284 313.10791 48.523998 324.123596 94.149002 373.143372 43.125 442.168915 5.911 443.150391 5.808 461.158051 6.773 END IONS BEGIN IONS TITLE=CCMSLIB00010143297 PEPMASS=478.186 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=MCE-DRUG NAME=Didesmethylrocaglamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1 INCHI=InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 INCHIAUX=RMNPQEWLGQURNX-PXIJUOARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143297 SCANS=13573 131.049164 18.615999 135.044067 63.501999 149.714279 6.242 155.070328 100.0 167.070724 15.109 173.521973 10.413 174.055283 13.57 181.049774 13.364 221.082504 10.941 222.08519 9.459 223.08757 9.288 234.077103 15.124 237.090729 6.619 251.107544 16.232 263.107758 54.759998 278.11908 73.504997 279.102997 54.688 306.114594 16.820999 307.098267 44.708 313.108643 45.210999 324.125061 51.012001 373.145935 34.771999 443.149261 5.797 END IONS BEGIN IONS TITLE=CCMSLIB00010143303 PEPMASS=268.17 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=MCE-DRUG NAME=Azacyclonol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1 INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143303 SCANS=13579 41.026081 0.061 41.038624 0.241 42.033855 1.883 44.049534 5.627 44.051628 0.151 46.994926 0.107 50.015133 0.439 51.022957 1.693 53.038624 0.216 55.054333 0.124 56.046413 0.132 56.049515 10.979 56.052746 0.155 62.015106 0.278 62.018368 0.49 62.538342 0.205 62.541595 0.18 63.022911 1.996 65.038544 15.904 65.040565 0.146 67.04155 0.237 68.049416 0.991 70.065125 2.657 74.01506 0.154 75.022911 0.101 76.030708 0.22 77.038559 0.51 78.046394 0.465 79.054161 0.934 80.049377 0.843 82.065094 10.023 82.068047 0.085 82.070457 0.147 82.073334 0.104 83.072853 0.48 87.022903 0.282 89.038551 0.976 90.046387 0.746 91.0485 0.058 91.050873 0.231 91.054161 55.491001 91.056839 0.582 91.060493 0.831 91.064217 0.81 91.067162 0.535 91.071213 0.201 95.049103 3.936 98.015083 0.21 99.022858 0.073 100.030815 0.064 102.046371 0.756 103.054199 4.525 105.044716 0.409 105.069862 9.385 105.077255 0.153 110.015091 0.087 111.022934 0.178 113.038559 0.137 115.054222 4.272 116.062233 0.08 117.057304 2.445 117.069885 2.922 118.065292 0.089 119.085648 0.102 122.01516 0.211 123.022964 0.09 126.046379 0.507 127.054337 0.235 128.062057 20.083 128.067734 0.163 128.071228 0.19 129.069931 3.676 130.06517 2.85 130.077454 0.208 131.072952 0.197 131.08551 0.355 132.080856 13.109 132.08667 0.078 137.038574 0.13 139.05423 0.365 141.069931 0.99 142.077744 0.186 143.073013 0.116 143.078934 0.158 143.085587 27.440001 143.092224 0.161 143.095581 0.168 144.080811 0.764 145.06485 2.044 145.08873 0.865 145.101349 0.179 146.096558 0.56 149.712677 0.081 149.715714 0.285 149.717896 0.086 150.046417 0.941 151.054153 0.06 152.062088 2.647 153.070068 0.193 155.060471 0.837 155.085648 0.332 158.096542 0.149 161.038635 0.363 162.046463 0.432 163.054306 1.921 164.062149 0.489 165.070038 3.953 166.062134 0.105 166.077927 1.915 167.085709 7.049 167.102005 0.119 168.057129 0.075 169.064957 0.215 172.11235 0.405 173.523209 0.134 174.046432 0.073 176.06221 0.314 177.070053 0.181 178.077972 0.675 179.085907 0.598 181.101425 4.906 185.038773 0.08 186.046646 0.057 187.054428 0.248 190.078384 0.126 191.085907 0.369 192.09375 0.275 193.101532 0.142 203.085983 0.291 204.093903 0.593 205.101608 0.558 207.117233 0.907 207.960831 0.415 208.112427 0.068 219.117218 0.621 221.132812 0.586 222.128113 0.079 233.133026 0.08 249.15184 0.106 250.097672 0.602 250.112183 0.392 250.135666 0.127 250.13942 0.266 250.143997 0.683 250.147034 0.507 250.159271 100.0 250.171677 0.314 250.174622 0.576 250.187485 0.07 250.22023 0.725 250.238708 0.256 250.253647 0.148 268.16983 11.314 END IONS BEGIN IONS TITLE=CCMSLIB00010143304 PEPMASS=268.17 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=MCE-DRUG NAME=Azacyclonol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1 INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143304 SCANS=13580 42.033752 1.749 44.049454 4.292 44.051628 0.151 46.994926 0.107 56.046413 0.132 56.049416 6.337 56.052746 0.155 62.018368 0.49 62.537609 0.204 62.541595 0.18 65.038383 0.977 67.041344 0.163 68.049255 0.626 70.065041 2.375 79.053993 0.666 80.04924 0.843 82.064957 6.775 82.070457 0.147 82.073334 0.104 83.072685 0.32 91.054031 51.876999 91.060677 0.831 91.064217 0.81 91.067162 0.535 91.071213 0.201 95.048767 0.351 103.054054 3.42 105.069771 9.385 105.077255 0.153 115.054108 3.754 117.057266 1.465 117.069801 2.65 127.054749 0.154 128.061981 16.722 128.071228 0.19 129.06987 2.682 130.065109 2.225 130.076965 0.174 131.072769 0.197 131.085281 0.236 132.080841 13.109 141.069916 0.99 142.077591 0.156 143.085587 12.819 143.096039 0.168 144.08078 0.484 145.064819 1.823 145.088669 0.367 146.096588 0.546 149.716873 0.193 152.062134 1.149 153.07016 0.193 155.060471 0.785 155.085495 0.186 165.070038 1.755 166.062134 0.105 166.077972 1.915 167.08577 3.79 167.102005 0.119 169.064865 0.108 172.112381 0.299 173.523727 0.133 178.078094 0.625 179.085968 0.598 181.10141 2.785 190.078705 0.126 191.086029 0.317 192.093979 0.254 203.085953 0.22 204.094025 0.593 205.101639 0.238 207.11731 0.889 207.960831 0.415 219.117142 0.487 221.132767 0.586 250.097672 0.602 250.112183 0.392 250.159256 100.0 250.22023 0.725 250.238708 0.256 250.253647 0.148 268.16983 11.314 END IONS BEGIN IONS TITLE=CCMSLIB00010143305 PEPMASS=268.17 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=MCE-DRUG NAME=Azacyclonol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1 INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143305 SCANS=13581 42.033733 3.371 44.049385 8.273 44.051628 0.291 46.994926 0.205 56.049316 12.216 56.052677 0.3 62.018288 0.944 65.038383 1.883 67.041344 0.315 68.049255 1.207 70.064896 2.652 79.053993 1.285 80.04924 1.625 82.064896 13.06 82.070457 0.283 82.073334 0.2 83.072685 0.617 91.054001 100.0 91.060677 1.603 91.064217 1.562 91.067162 1.031 91.071213 0.388 95.048767 0.676 103.054054 6.592 105.069733 18.091 105.077255 0.295 115.054108 7.236 117.057266 2.825 117.069756 5.108 127.054749 0.297 128.061981 32.234001 128.071228 0.366 129.069809 5.171 130.065109 4.289 130.076965 0.335 131.072769 0.38 131.085281 0.456 132.080734 5.106 141.069916 1.908 142.077591 0.3 143.085541 24.711 143.096039 0.324 144.08078 0.934 145.064819 3.514 145.08847 0.708 149.716873 0.371 152.062134 2.214 153.07016 0.372 155.060471 1.514 155.085495 0.359 165.070038 3.382 166.062134 0.202 166.077972 3.691 167.0858 7.305 169.064865 0.209 173.523727 0.256 178.078094 1.204 179.085968 1.153 181.10144 2.036 190.078705 0.242 191.086029 0.611 192.093979 0.49 203.085953 0.424 204.094025 1.143 205.101562 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010143306 PEPMASS=268.17 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=MCE-DRUG NAME=Azacyclonol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1 INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143306 SCANS=13582 44.049549 0.904 56.049503 2.188 62.537537 0.204 62.541668 0.18 70.065086 1.129 82.065102 0.748 91.054207 1.933 105.069893 0.709 117.070007 0.174 129.069992 0.265 132.080811 6.597 143.085571 2.193 145.088516 0.16 146.096527 0.273 167.085648 1.466 172.112259 0.138 181.101257 1.189 207.117264 0.449 207.960617 0.415 219.117203 0.329 221.13266 0.251 250.097412 0.602 250.159119 100.0 250.219955 0.725 250.238708 0.256 250.253647 0.148 268.169769 11.314 END IONS BEGIN IONS TITLE=CCMSLIB00010143307 PEPMASS=268.17 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=MCE-DRUG NAME=Azacyclonol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1 INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143307 SCANS=13583 42.033905 0.298 44.049557 2.593 56.046413 0.174 56.049511 6.23 56.052837 0.152 62.018494 0.409 62.537701 0.217 62.541481 0.154 70.065102 3.136 82.06514 2.438 91.054237 7.243 105.069939 2.159 117.07 0.594 129.070023 0.996 130.065231 0.149 132.080872 17.309999 143.085693 7.861 144.080765 0.305 145.088943 0.445 146.096619 0.721 167.0858 4.236 167.102005 0.157 172.112427 0.394 181.101471 3.678 205.101746 0.263 207.11734 1.174 207.961197 0.313 219.117096 0.643 221.132812 0.774 250.097977 0.644 250.112183 0.518 250.159424 100.0 250.220673 0.617 268.170105 3.451 END IONS BEGIN IONS TITLE=CCMSLIB00010143308 PEPMASS=319.08 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=MCE-DRUG NAME=BROMPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 INCHI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=ZDIGNSYAACHWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143308 SCANS=13584 41.767883 0.164 41.769165 0.164 56.964783 2.372 63.022915 0.084 65.03862 0.358 68.503273 0.231 68.505516 0.184 68.507744 0.19 78.033798 0.107 80.049507 0.081 84.959656 4.652 89.038589 0.343 90.046417 0.523 91.054245 2.883 92.049484 0.294 93.057312 0.562 94.065094 0.133 95.049072 0.188 96.04435 0.197 102.046471 0.181 102.97023 0.283 104.049507 0.12 105.057404 0.086 110.060074 0.967 113.038582 0.17 114.046402 0.2 115.054214 0.859 116.0495 0.15 116.062111 0.404 117.05732 3.501 118.06514 8.738 118.074936 0.166 119.07299 2.212 126.046425 0.112 128.049438 0.38 132.056946 0.145 139.054245 7.592 140.0495 2.482 140.062042 1.89 141.057266 0.201 141.069916 0.098 145.064774 0.113 146.059906 0.092 149.706024 0.169 149.713318 0.216 149.71637 0.382 149.718689 0.194 149.721909 0.083 149.725891 0.083 149.731155 0.097 150.046432 0.182 152.04953 0.121 152.062042 1.465 153.069748 0.094 154.064941 0.121 162.97377 3.483 163.054245 0.359 164.049515 0.188 164.062103 0.184 165.057388 0.296 165.069946 0.452 166.065231 12.076 166.073624 0.089 167.03981 0.508 167.062103 0.196 167.06459 0.588 167.073013 84.177002 167.076172 0.501 167.08017 0.586 167.084259 0.227 167.085831 0.086 167.098709 0.286 167.106674 0.602 168.080826 0.147 168.964844 7.225 169.06488 0.353 170.059998 0.098 173.521149 0.089 173.523636 0.245 173.526138 0.176 173.532272 0.158 176.062057 0.131 177.05748 0.146 178.065216 0.539 179.060181 0.086 179.07309 0.652 180.080902 8.538 180.965012 0.121 180.984406 1.776 188.049484 0.121 189.057343 0.205 190.065186 0.687 191.073029 2.113 192.080872 0.771 193.088776 1.271 194.096527 10.907 195.10437 3.301 198.994537 0.173 227.094528 0.373 240.987747 1.556 244.983704 6.673 245.991486 4.741 257.991364 0.154 272.007538 0.476 273.014832 0.238 273.952301 0.65 273.968414 0.489 273.990265 0.08 273.999908 0.208 274.005219 0.559 274.008606 0.415 274.022766 100.0 274.036682 0.4 274.040253 0.623 274.045166 0.124 274.050507 0.181 274.093018 0.616 319.080536 11.85 END IONS BEGIN IONS TITLE=CCMSLIB00010143309 PEPMASS=319.08 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=MCE-DRUG NAME=BROMPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 INCHI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=ZDIGNSYAACHWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143309 SCANS=13585 41.767147 0.164 41.769165 0.164 56.96476 0.239 68.503273 0.231 68.507744 0.19 84.959679 4.652 90.046455 0.195 91.054207 1.96 93.057274 0.207 102.970238 0.283 110.060066 0.69 116.062073 0.173 117.057312 2.167 118.065125 7.418 118.074936 0.166 119.073006 1.19 162.973801 3.483 166.065796 0.452 167.03981 0.508 167.073029 79.544998 167.098709 0.286 167.106674 0.602 168.964859 7.084 173.526337 0.176 173.532272 0.158 180.080994 8.538 180.984497 1.776 193.088806 1.226 194.096558 10.907 195.104416 3.278 198.994537 0.173 227.095062 0.184 240.987747 1.556 244.983749 6.673 245.991547 4.741 272.007965 0.476 273.014648 0.238 273.952301 0.65 273.968414 0.489 274.022858 100.0 274.093018 0.616 319.080536 11.85 END IONS BEGIN IONS TITLE=CCMSLIB00010143310 PEPMASS=319.08 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=MCE-DRUG NAME=BROMPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 INCHI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=ZDIGNSYAACHWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143310 SCANS=13586 41.767147 0.206 41.769165 0.206 56.96476 0.3 84.959679 5.848 90.046455 0.245 91.054207 2.465 93.057274 0.26 102.970238 0.355 110.060066 0.867 116.062073 0.218 117.057312 2.724 118.065125 9.326 118.074936 0.209 119.073006 1.496 162.97377 0.241 166.065796 0.568 167.03981 0.638 167.073029 100.0 167.098709 0.36 167.106674 0.756 168.964859 8.906 173.532272 0.198 180.080994 10.734 193.088806 1.542 194.096558 13.712 195.104416 4.121 227.095062 0.232 244.983749 8.389 245.991547 5.961 272.007965 0.598 273.014648 0.299 274.022949 34.355999 END IONS BEGIN IONS TITLE=CCMSLIB00010143311 PEPMASS=319.08 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=MCE-DRUG NAME=BROMPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 INCHI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=ZDIGNSYAACHWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143311 SCANS=13587 68.503273 0.231 68.507744 0.19 162.973785 1.593 167.07457 0.171 180.984482 1.776 198.994537 0.173 240.987671 1.556 273.952454 0.65 273.968414 0.489 274.022827 100.0 274.092896 0.616 319.080536 11.85 END IONS BEGIN IONS TITLE=CCMSLIB00010143312 PEPMASS=319.08 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=MCE-DRUG NAME=BROMPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 INCHI=InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=ZDIGNSYAACHWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143312 SCANS=13588 162.973801 4.845 173.526337 0.245 180.984512 1.955 240.988007 0.675 273.952118 0.67 274.022888 100.0 274.09317 0.61 319.080627 2.673 END IONS BEGIN IONS TITLE=CCMSLIB00010143313 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143313 SCANS=13589 41.03867 0.687 42.033901 0.129 44.049541 2.152 45.033569 0.721 50.015186 0.104 51.022945 0.252 53.77013 0.152 55.017849 0.176 55.05431 0.086 57.069912 3.475 61.007275 0.123 62.015091 0.657 63.022896 28.893 63.026024 0.111 64.018158 1.463 64.030739 0.109 65.038559 1.4 66.033813 0.129 67.785973 0.124 70.028748 0.362 72.080765 1.032 74.015053 0.187 74.096138 1.28 75.022881 0.807 76.030731 0.074 77.038528 0.172 81.033508 0.096 87.022842 0.136 88.01815 0.327 89.035278 0.249 89.038536 50.645 89.041252 0.471 90.033768 1.955 90.046371 1.875 91.054192 0.148 95.049049 0.086 99.022881 0.321 100.030739 0.2 100.112022 4.528 103.054207 0.081 108.044273 0.073 115.041794 0.137 115.054237 1.461 116.039024 0.088 116.044495 0.57 116.046936 0.214 116.049461 100.0 116.051514 0.693 116.054214 0.794 116.057053 0.166 117.057274 1.454 118.065125 0.225 125.038544 0.322 127.041595 0.676 128.049515 0.605 130.065201 0.566 132.044464 0.222 132.080841 0.162 134.060074 1.556 140.04953 0.253 141.044861 0.133 142.065201 0.735 143.036789 0.119 143.048889 0.084 143.06044 0.319 143.073074 0.209 144.037735 0.154 144.044418 30.322001 144.046967 0.183 144.051086 0.187 144.080765 0.548 145.052246 5.519 145.064758 0.078 146.060089 1.116 149.04718 0.151 149.702988 0.146 149.710831 0.18 149.713531 0.228 149.716141 0.413 149.719574 0.138 149.725632 0.156 149.728653 0.149 151.041672 0.143 152.049561 0.235 153.044754 0.909 154.040192 0.096 154.065292 0.097 156.044434 0.16 156.080826 0.093 157.076111 0.096 157.088684 0.16 158.060181 0.974 158.096436 0.149 159.067978 0.35 159.091797 0.11 160.07576 1.484 162.054977 0.417 167.07312 0.152 168.068329 0.189 169.076202 0.513 170.060211 2.025 170.096619 0.101 171.05542 15.479 171.068085 0.123 171.09169 0.124 172.030853 0.135 172.039444 20.823999 172.063263 0.183 172.075836 0.724 172.112198 0.851 173.083649 0.09 173.52153 0.197 173.524261 0.227 177.042374 0.091 180.080994 0.228 182.096725 0.338 183.104584 0.13 185.071136 0.21 186.078918 0.195 187.086761 1.83 189.066101 0.214 197.071136 0.288 199.123306 0.114 200.107269 0.782 202.122986 0.288 215.066208 0.186 215.069366 0.583 215.072037 0.244 215.081757 81.934998 215.091339 0.454 215.093979 0.403 215.09758 0.149 225.138977 0.148 227.118347 0.905 228.102356 1.783 229.097717 0.075 243.149551 0.391 245.128922 0.229 253.133759 0.217 271.127136 0.407 271.130432 0.247 271.144348 62.762001 271.157776 0.322 271.161682 0.407 271.166565 0.181 344.233582 3.144 END IONS BEGIN IONS TITLE=CCMSLIB00010143314 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143314 SCANS=13590 44.04958 1.406 45.033585 1.636 57.069836 6.949 72.080811 2.018 74.096138 12.066 100.111809 5.863 116.049393 29.610001 144.044312 39.847 146.060043 2.819 158.06015 2.235 162.054672 2.598 171.055389 12.307 172.039413 42.833 173.520248 1.861 173.524292 2.122 187.086761 2.558 215.081696 61.979 227.118958 1.47 228.102661 2.675 271.14444 100.0 344.233582 29.643 END IONS BEGIN IONS TITLE=CCMSLIB00010143315 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143315 SCANS=13591 44.04958 2.268 45.033585 2.639 57.069836 11.212 72.080811 3.256 74.096344 7.47 100.111992 9.446 116.049393 47.775002 144.044312 64.292 146.060043 4.549 158.06015 3.606 162.054672 4.191 171.055389 19.857 172.039413 69.110001 173.523819 3.423 187.086761 4.127 215.081757 100.0 227.118958 2.372 228.102661 4.315 271.144196 10.63 END IONS BEGIN IONS TITLE=CCMSLIB00010143316 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143316 SCANS=13592 74.096031 12.066 100.111618 5.863 173.520248 1.861 215.081528 16.771 271.144409 100.0 344.233521 6.05 END IONS BEGIN IONS TITLE=CCMSLIB00010143317 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143317 SCANS=13593 74.096222 12.372 100.111824 4.462 173.524811 5.33 215.081436 7.448 271.144562 100.0 344.233582 80.144997 END IONS BEGIN IONS TITLE=CCMSLIB00010143318 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143318 SCANS=13594 57.069664 12.985 74.096184 6.294 100.111717 9.386 116.049263 50.598 144.04422 69.948997 171.055344 22.117001 172.039307 61.880001 173.523819 7.991 215.081848 100.0 271.144928 9.766 END IONS BEGIN IONS TITLE=CCMSLIB00010143319 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143319 SCANS=13595 74.096123 8.04 100.111549 4.87 173.521164 2.837 215.081619 18.195 271.14447 100.0 344.234039 6.116 END IONS BEGIN IONS TITLE=CCMSLIB00010143320 PEPMASS=344.233 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=MCE-DRUG NAME=dibucaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143320 SCANS=13596 74.096169 11.175 215.080475 4.962 271.144135 100.0 344.233002 87.564003 END IONS BEGIN IONS TITLE=CCMSLIB00010143321 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143321 SCANS=13597 41.026009 0.106 41.038635 0.228 41.772045 0.133 42.033871 0.628 42.13633 1.178 42.138649 0.858 44.013004 0.163 50.015137 0.954 51.022957 1.038 52.030792 0.393 53.038589 1.667 54.033882 0.082 55.054222 3.975 56.046791 0.126 56.049408 2.93 58.06506 5.241 62.015102 0.148 63.022915 0.951 65.038528 8.762 67.041595 3.199 68.049393 4.737 70.064987 0.71 72.08065 0.13 74.015053 0.73 75.022903 0.407 76.030708 1.425 77.038528 0.486 78.046387 3.457 79.054123 0.612 80.04937 0.887 81.05722 0.146 82.065018 48.194 82.067322 0.443 82.070374 1.101 82.073517 0.781 82.076241 0.455 84.080803 0.164 86.015083 0.14 87.022888 0.683 88.075546 1.2 89.038544 0.444 91.054108 62.933998 91.056679 0.255 91.060242 0.995 91.064308 0.97 91.067322 0.617 95.04911 2.881 96.080711 27.48 96.086998 0.491 96.091583 0.22 97.073868 0.482 97.080307 0.236 97.088509 100.0 97.09491 1.787 97.099754 0.995 97.103119 0.869 97.107521 0.333 97.111618 0.23 98.01506 0.619 98.096329 0.619 99.022896 0.281 100.030685 0.207 100.075623 5.392 101.038589 0.1 102.046371 5.795 103.054176 0.599 105.033302 0.488 105.044678 0.353 105.069817 7.473 109.007179 0.12 110.015068 0.269 110.060066 0.258 111.022903 0.459 113.038551 0.277 115.054222 3.264 117.069847 11.007 117.077484 0.141 117.079887 0.164 119.049118 0.221 122.015076 0.237 123.022888 0.221 124.030724 0.145 124.075897 0.218 125.038582 0.159 126.046387 1.748 127.05423 1.967 128.056351 0.125 128.062027 27.952 128.064255 0.318 128.067459 0.183 129.044754 0.148 129.064163 0.122 129.067017 0.086 129.069855 53.584 129.07222 0.083 129.075409 0.149 129.078873 0.763 129.087265 0.432 129.092453 0.366 130.065155 0.096 131.085587 0.549 134.015198 0.102 134.096176 0.138 135.022919 0.127 137.038559 0.207 139.054245 1.163 140.107101 0.609 141.069916 1.282 142.077835 0.208 143.073059 0.183 143.080383 0.116 143.083008 0.314 143.085587 47.310001 143.095917 0.618 143.112213 0.364 143.127426 0.114 144.081146 0.183 145.064835 2.068 149.038559 0.136 149.703857 0.1 149.712753 0.166 149.713974 0.133 149.716248 0.243 149.726532 0.107 150.046417 2.571 151.054245 0.361 152.059311 0.16 152.062057 14.471 152.069183 0.102 155.060501 0.459 157.064911 2.761 158.096649 0.812 160.112259 0.405 161.038635 0.937 162.046463 0.87 163.054276 4.359 164.06218 1.38 165.061783 0.091 165.069977 12.901 166.07782 3.408 167.052124 0.324 167.073044 0.138 167.077148 0.206 167.085678 51.793999 167.093842 0.208 167.09613 0.09 167.112411 0.323 167.118896 0.412 168.057053 0.124 168.080734 0.109 169.064987 0.715 172.07579 0.164 172.112427 0.731 173.120224 0.388 173.515823 0.146 173.519989 0.218 173.523575 0.249 173.526093 0.179 173.532013 0.156 174.128403 0.162 176.062088 0.072 178.078201 0.423 179.085785 0.313 183.104996 0.161 186.09198 0.7 186.128143 0.701 188.10733 0.783 191.085907 0.168 193.101715 0.251 195.08078 3.169 196.112045 0.213 200.107269 1.048 201.115265 1.458 204.094101 0.163 207.117157 2.291 210.128647 0.202 214.12323 0.802 219.11731 0.321 229.101944 0.145 231.117599 0.163 247.112457 0.193 264.174896 14.856 264.199219 0.134 274.159515 0.387 292.169586 39.153 292.22876 0.193 292.246887 0.301 379.123688 0.351 379.145996 0.228 379.237305 55.375 379.32782 0.407 379.3508 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010143322 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143322 SCANS=13598 41.772385 0.133 42.13633 1.178 42.138649 0.858 44.013004 0.163 55.054104 0.387 56.046791 0.126 56.0494 2.93 58.06506 5.241 65.038429 0.794 67.041466 0.254 68.049355 3.792 70.064987 0.71 72.08065 0.13 79.054123 0.612 80.049171 0.203 82.064972 48.194 82.070374 1.101 82.073517 0.781 82.076241 0.455 84.080803 0.164 88.075546 1.2 91.054092 62.933998 91.060242 0.995 91.064308 0.97 91.067322 0.617 95.049416 0.163 96.080704 27.48 96.086998 0.491 96.091583 0.22 97.073868 0.482 97.080307 0.236 97.088509 100.0 97.09491 1.787 97.099754 0.995 97.103119 0.869 97.107521 0.333 97.111618 0.23 98.096329 0.619 100.075623 5.392 103.054146 0.599 105.033302 0.488 105.069817 7.473 110.060066 0.258 115.054245 2.277 117.069839 11.007 117.077484 0.141 117.079887 0.164 124.075897 0.218 127.054321 0.247 128.062042 12.092 129.069855 53.584 129.078873 0.763 129.087265 0.432 129.092453 0.366 131.085587 0.549 134.096176 0.138 140.107101 0.609 141.069992 1.282 142.078079 0.166 143.085571 47.310001 143.095917 0.618 143.112213 0.364 143.127426 0.114 144.081146 0.183 145.064911 1.272 152.06218 1.245 155.060501 0.459 157.064911 2.761 158.096649 0.812 160.112259 0.405 165.070358 1.842 166.07814 0.544 167.052124 0.324 167.08577 51.793999 167.112411 0.323 167.118896 0.412 169.06517 0.349 172.07579 0.164 172.112427 0.731 173.120224 0.388 173.515823 0.146 173.519989 0.218 173.523132 0.249 173.525986 0.179 173.532013 0.156 174.128403 0.162 178.078201 0.423 179.085785 0.313 183.104996 0.161 186.09198 0.7 186.128143 0.701 188.10733 0.783 191.085907 0.168 193.101715 0.251 195.08078 3.169 196.112045 0.213 200.107269 1.048 201.115265 1.458 204.094101 0.163 207.117157 2.291 210.128647 0.202 214.12323 0.802 219.11731 0.321 229.101944 0.145 231.117599 0.163 247.112457 0.193 264.174896 14.856 264.199219 0.134 274.159515 0.387 292.169586 39.153 292.22876 0.193 292.246887 0.301 379.123688 0.351 379.145996 0.228 379.237305 55.375 379.32782 0.407 379.3508 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010143323 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143323 SCANS=13599 44.013004 0.226 55.054104 0.536 56.049316 4.059 58.064949 7.261 65.038406 1.099 67.041466 0.351 68.049278 5.253 70.064911 0.984 79.054092 0.848 80.049171 0.281 82.064911 66.767998 82.070457 1.526 82.073517 1.081 82.076164 0.63 84.080803 0.228 88.075485 1.381 91.054024 87.188004 91.060562 1.379 91.064255 1.343 91.067207 0.855 95.049416 0.226 96.080605 23.132 96.087646 0.307 96.091583 0.304 97.080307 0.327 97.088409 100.0 97.095413 1.694 97.099632 1.378 97.102867 0.947 97.107491 0.343 98.096252 0.854 100.075554 7.471 103.054146 0.83 105.033279 0.676 105.069756 10.353 110.060066 0.357 115.054184 3.154 117.069794 15.25 117.079926 0.228 124.075844 0.301 127.054321 0.342 128.062027 16.752001 129.069824 74.235001 129.079041 1.057 129.087234 0.598 129.092484 0.507 131.08551 0.76 140.107086 0.436 141.069992 1.776 142.078079 0.23 143.085571 51.157001 143.095901 0.684 143.112091 0.358 144.081146 0.254 145.064835 1.763 152.062134 1.725 155.060501 0.636 157.064941 2.963 158.09671 1.125 160.11232 0.516 165.070267 2.552 166.07814 0.754 167.052124 0.449 167.085831 60.527 167.118744 0.38 169.06517 0.483 172.07579 0.227 172.112534 1.013 173.120148 0.538 173.523315 0.344 178.078201 0.586 179.085739 0.434 183.10527 0.22 186.091949 0.97 186.128235 0.86 188.107697 0.619 191.085907 0.233 193.101761 0.328 195.081009 1.29 200.107407 1.452 201.11554 1.613 204.094101 0.226 207.117538 0.547 210.128662 0.28 214.12381 0.268 264.175873 2.836 292.170837 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010143324 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143324 SCANS=13600 42.13633 2.127 42.138649 1.55 58.065029 0.284 82.064957 0.422 88.07547 0.619 91.0541 0.99 96.08062 5.436 97.088463 9.398 100.075516 0.367 117.06974 0.689 129.069809 1.016 143.085373 7.901 167.085541 3.782 173.515823 0.263 173.525986 0.324 173.532013 0.282 195.080521 0.263 207.116486 0.472 214.122467 0.343 264.17453 17.266001 264.199219 0.241 274.158966 0.256 292.169464 70.705002 292.22876 0.348 292.246887 0.544 379.123688 0.635 379.145996 0.411 379.237274 100.0 379.32782 0.734 379.3508 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010143325 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143325 SCANS=13601 41.772385 0.133 56.046791 0.126 56.049545 1.681 58.06517 5.109 65.038612 0.117 68.049492 1.942 70.065247 0.203 72.08065 0.13 79.05426 0.133 82.06514 18.341 82.070076 0.31 82.076515 0.126 88.075623 1.2 91.054214 36.105999 91.059738 0.64 91.064461 0.315 91.067566 0.293 96.08078 27.48 96.0867 0.491 97.073868 0.482 97.088577 100.0 97.094559 1.787 97.099915 0.794 97.103317 0.869 97.107544 0.333 97.111618 0.23 98.096405 0.619 100.075706 4.749 105.03334 0.287 105.069923 4.082 115.054489 0.585 117.069908 9.04 117.077484 0.141 117.079842 0.154 124.075974 0.15 128.06218 1.777 129.069916 34.455002 129.078629 0.532 129.087311 0.224 129.092407 0.25 131.085678 0.453 134.096176 0.138 140.107117 0.609 141.069992 0.709 143.085602 47.310001 143.095917 0.618 143.112305 0.364 143.127426 0.114 145.065414 0.172 152.062576 0.121 157.06488 2.761 158.096466 0.266 160.112213 0.405 165.070877 0.347 167.085724 51.793999 167.112411 0.323 167.118988 0.412 172.112122 0.268 173.120316 0.29 173.519989 0.218 173.522934 0.218 174.128403 0.162 179.085922 0.115 183.104736 0.161 186.092087 0.186 186.128052 0.701 188.107117 0.783 193.101669 0.251 195.080734 3.169 196.112045 0.213 200.107056 0.703 201.115051 1.458 207.117172 2.291 210.128601 0.117 214.123276 0.802 219.11731 0.321 229.101944 0.145 231.117599 0.163 247.112457 0.193 264.174988 14.856 274.159729 0.387 292.169983 11.991 379.238708 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010143326 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143326 SCANS=13602 44.013004 0.226 55.054104 0.536 56.049316 4.059 58.064949 7.261 65.038406 1.099 67.041466 0.351 68.049278 5.253 70.064911 0.984 79.054092 0.848 80.049171 0.281 82.064911 66.767998 82.070457 1.526 82.073517 1.081 82.076164 0.63 84.080803 0.228 88.075485 1.381 91.054024 87.188004 91.060562 1.379 91.064255 1.343 91.067207 0.855 95.049416 0.226 96.080605 23.132 96.087646 0.307 96.091583 0.304 97.080307 0.327 97.088409 100.0 97.095413 1.694 97.099632 1.378 97.102867 0.947 97.107491 0.343 98.096252 0.854 100.075554 7.471 103.054146 0.83 105.033279 0.676 105.069756 10.353 110.060066 0.357 115.054184 3.154 117.069794 15.25 117.079926 0.228 124.075844 0.301 127.054321 0.342 128.062027 16.752001 129.069824 74.235001 129.079041 1.057 129.087234 0.598 129.092484 0.507 131.08551 0.76 140.107086 0.436 141.069992 1.776 142.078079 0.23 143.085571 51.157001 143.095901 0.684 143.112091 0.358 144.081146 0.254 145.064835 1.763 152.062134 1.725 155.060501 0.636 157.064941 2.963 158.09671 1.125 160.11232 0.516 165.070267 2.552 166.07814 0.754 167.052124 0.449 167.085831 60.527 167.118744 0.38 169.06517 0.483 172.07579 0.227 172.112534 1.013 173.120148 0.538 178.078201 0.586 179.085739 0.434 183.10527 0.22 186.091949 0.97 186.128235 0.86 188.107697 0.619 191.085907 0.233 193.101761 0.328 195.081009 1.29 200.107407 1.452 201.11554 1.613 204.094101 0.226 207.117538 0.547 210.128662 0.28 214.12381 0.268 264.175873 2.836 292.170837 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010143327 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143327 SCANS=13603 42.13633 2.127 42.138649 1.55 58.065029 0.284 82.064957 0.422 88.07547 0.619 91.0541 0.99 96.08062 5.436 97.088463 9.398 100.075516 0.367 117.06974 0.689 129.069809 1.016 143.085373 7.901 167.085541 3.782 173.515823 0.263 173.532013 0.282 195.080521 0.263 207.116486 0.472 214.122467 0.343 264.17453 17.266001 264.199219 0.241 274.158966 0.256 292.169434 70.705002 292.22876 0.348 292.246887 0.544 379.123688 0.635 379.145996 0.411 379.237244 100.0 379.32782 0.734 379.3508 0.768 END IONS BEGIN IONS TITLE=CCMSLIB00010143328 PEPMASS=379.238 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=MCE-DRUG NAME=doxapram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143328 SCANS=13604 41.772385 0.133 56.046791 0.126 56.049545 1.681 58.06517 5.109 65.038612 0.117 68.049492 1.942 70.065247 0.203 72.08065 0.13 79.05426 0.133 82.06514 18.341 82.070076 0.31 82.076515 0.126 88.075623 1.2 91.054214 36.105999 91.059738 0.64 91.064461 0.315 91.067566 0.293 96.08078 27.48 96.0867 0.491 97.073868 0.482 97.088577 100.0 97.094559 1.787 97.099915 0.794 97.103317 0.869 97.107544 0.333 97.111618 0.23 98.096405 0.619 100.075706 4.749 105.03334 0.287 105.069923 4.082 115.054489 0.585 117.069908 9.04 117.077484 0.141 117.079842 0.154 124.075974 0.15 128.06218 1.777 129.069916 34.455002 129.078629 0.532 129.087311 0.224 129.092407 0.25 131.085678 0.453 134.096176 0.138 140.107117 0.609 141.069992 0.709 143.085602 47.310001 143.095917 0.618 143.112305 0.364 143.127426 0.114 145.065414 0.172 152.062576 0.121 157.06488 2.761 158.096466 0.266 160.112213 0.405 165.070877 0.347 167.085724 51.793999 167.112411 0.323 167.118988 0.412 172.112122 0.268 173.120316 0.29 173.522934 0.218 174.128403 0.162 179.085922 0.115 183.104736 0.161 186.092087 0.186 186.128052 0.701 188.107117 0.783 193.101669 0.251 195.080734 3.169 196.112045 0.213 200.107056 0.703 201.115051 1.458 207.117172 2.291 210.128601 0.117 214.123276 0.802 219.11731 0.321 229.101944 0.145 231.117599 0.163 247.112457 0.193 264.174957 14.856 274.159729 0.387 292.169983 11.991 379.238708 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010143329 PEPMASS=119.06 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=MCE-DRUG NAME=BENZIMIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]cnc2c1 INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143329 SCANS=13605 41.038593 0.139 51.022884 1.012 52.018177 0.207 54.010017 0.109 54.046448 0.049 55.01783 0.107 56.04937 0.154 56.964706 0.125 63.022869 0.442 64.018127 0.126 64.030754 0.148 65.025986 0.067 65.038429 46.904999 65.041969 0.851 65.044579 0.915 65.048706 0.213 66.033661 0.19 67.054199 0.05 75.022804 0.159 77.038383 0.399 86.003296 0.115 90.033676 0.207 91.041573 0.816 92.049324 26.879999 92.052048 0.209 92.055588 0.549 92.0597 0.306 92.062752 0.267 95.008652 0.232 95.049026 1.531 102.033577 0.134 105.044609 0.083 108.493454 0.15 110.059937 0.942 117.498802 0.268 118.052414 0.346 119.040031 0.425 119.060196 100.0 119.068398 1.656 119.075882 0.919 119.080078 0.89 119.085861 0.362 119.091301 0.188 119.097145 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010143330 PEPMASS=119.06 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=MCE-DRUG NAME=BENZIMIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]cnc2c1 INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143330 SCANS=13606 41.038567 0.139 51.022839 1.012 56.049309 0.154 56.964706 0.125 63.0228 0.355 65.038376 46.904999 65.042274 0.851 65.044579 0.915 65.048706 0.213 66.033607 0.19 75.022804 0.159 77.038322 0.399 86.003296 0.115 90.033592 0.178 91.041466 0.314 92.049255 26.879999 92.055588 0.549 92.0597 0.306 92.062752 0.267 95.008652 0.232 95.048927 0.669 102.033577 0.134 108.493454 0.15 110.059853 0.798 117.498802 0.268 118.052422 0.346 119.040031 0.425 119.060188 100.0 119.068398 1.656 119.075882 0.919 119.080078 0.89 119.085861 0.362 119.091301 0.188 119.097145 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010143331 PEPMASS=119.06 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=MCE-DRUG NAME=BENZIMIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]cnc2c1 INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143331 SCANS=13607 51.022861 0.599 56.964706 0.377 65.038368 100.0 65.042259 2.112 65.044556 1.786 65.046341 0.988 65.048698 0.436 77.038246 0.753 90.033638 0.346 92.04924 80.889 92.055611 1.652 92.059624 0.919 92.062752 0.803 95.048897 1.466 102.033524 0.404 110.059837 2.401 118.052391 0.89 119.060219 75.955002 119.068756 1.427 119.075775 0.689 119.080017 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010143332 PEPMASS=119.06 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=MCE-DRUG NAME=BENZIMIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]cnc2c1 INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143332 SCANS=13608 86.003296 0.115 92.049263 0.318 95.008652 0.232 108.493454 0.15 117.498802 0.268 118.052269 0.105 119.040031 0.425 119.060181 100.0 119.068298 1.656 119.075912 0.919 119.080093 0.89 119.085861 0.362 119.091301 0.188 119.097145 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010143333 PEPMASS=119.06 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=MCE-DRUG NAME=BENZIMIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]cnc2c1 INCHI=InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) INCHIAUX=HYZJCKYKOHLVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143333 SCANS=13609 41.038567 0.297 51.022835 2.157 56.049309 0.328 63.0228 0.757 65.038376 100.0 65.042282 1.815 65.044594 1.95 65.046387 0.797 65.048706 0.454 66.033607 0.406 75.022804 0.339 77.038368 0.85 90.033562 0.379 91.041466 0.67 92.049286 28.584999 92.055542 0.504 92.059822 0.399 95.04895 1.427 102.033638 0.245 110.059883 0.701 118.05249 0.738 119.060265 12.617 END IONS BEGIN IONS TITLE=CCMSLIB00010143334 PEPMASS=182.081 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=MCE-DRUG NAME=D-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 INCHIAUX=OUYCCCASQSFEME-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143334 SCANS=13610 41.038631 1.374 42.033871 0.723 43.017879 0.688 43.04171 0.472 50.015141 0.474 51.022949 13.604 53.038589 1.862 55.017857 0.671 56.964806 0.134 62.015095 0.371 63.022915 3.134 65.038544 31.415001 65.041153 0.151 66.046364 0.372 67.041611 0.149 67.054176 2.466 75.022881 0.564 77.038521 22.080999 78.046364 0.132 79.021027 0.891 79.054176 2.622 80.049438 0.207 81.069824 0.747 89.038551 0.204 90.046402 0.481 91.050827 0.293 91.054169 100.0 91.05674 1.224 91.059441 0.171 92.057541 0.332 93.057281 0.485 93.069778 0.703 94.04126 1.391 94.065102 0.236 94.073181 0.377 95.049072 57.924 95.051918 0.624 96.052498 0.151 96.088806 0.311 103.054146 2.539 105.044662 3.861 106.073204 0.236 107.049095 13.617 107.085472 0.243 108.080666 0.272 108.088821 0.64 109.064743 0.957 111.044037 0.192 117.057266 1.044 118.041275 0.177 118.065079 1.696 119.044128 0.181 119.049095 31.076 119.0513 0.384 119.054092 0.246 119.07283 0.232 120.056892 0.326 121.064713 1.688 122.104462 0.173 123.0336 0.274 123.043968 66.620003 123.046112 0.786 123.049217 0.482 123.054634 0.293 129.065369 0.296 134.060028 0.195 135.06778 0.219 136.075638 56.338001 136.081894 0.356 136.084991 0.704 136.100174 0.422 136.120239 1.164 137.059677 0.836 146.104706 0.631 147.044022 14.207 149.716171 0.446 164.115204 1.227 165.054703 32.229 173.524521 0.189 173.527542 0.402 182.08136 5.039 182.106964 0.273 182.12587 10.55 END IONS BEGIN IONS TITLE=CCMSLIB00010143335 PEPMASS=182.081 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=MCE-DRUG NAME=D-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 INCHIAUX=OUYCCCASQSFEME-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143335 SCANS=13611 79.021027 1.814 91.054115 3.593 95.048912 1.839 96.088806 0.632 103.054092 0.588 108.088852 0.996 119.049049 19.584 121.06469 1.246 123.0336 0.558 123.04393 40.303001 123.054634 0.597 136.075607 100.0 136.084991 1.434 136.100174 0.859 136.120331 2.37 146.105209 0.599 147.044037 20.417 164.115204 2.498 165.054703 65.626999 173.527542 0.818 182.08136 10.26 182.106964 0.555 182.12587 21.483 END IONS BEGIN IONS TITLE=CCMSLIB00010143336 PEPMASS=182.081 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=MCE-DRUG NAME=D-tyrosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 INCHIAUX=OUYCCCASQSFEME-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143336 SCANS=13612 79.020935 1.804 91.05407 1.348 95.048714 0.823 119.048912 13.241 123.0336 0.661 123.043816 27.566 123.054634 0.707 136.07547 100.0 136.084991 1.698 136.120193 1.796 147.043945 19.1 164.115219 1.457 165.054626 77.709 182.081268 12.149 182.106964 0.657 182.125763 25.437 END IONS BEGIN IONS TITLE=CCMSLIB00010143337 PEPMASS=182.081 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=MCE-DRUG NAME=D-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 INCHIAUX=OUYCCCASQSFEME-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143337 SCANS=13613 79.021111 1.814 91.054123 3.593 95.048988 1.839 96.088806 0.632 103.054092 0.588 108.088852 0.996 119.049126 19.584 121.06469 1.246 123.043991 40.303001 136.075714 100.0 136.100174 0.859 136.120407 2.37 146.105209 0.599 147.044113 20.417 164.115189 2.498 165.05484 40.415001 173.527542 0.818 182.081635 3.193 182.126007 16.039 END IONS BEGIN IONS TITLE=CCMSLIB00010143338 PEPMASS=182.081 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=MCE-DRUG NAME=D-tyrosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 INCHIAUX=OUYCCCASQSFEME-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143338 SCANS=13614 79.02108 1.568 91.054138 3.508 95.048973 1.482 103.054092 0.616 108.088745 1.009 119.049149 19.197001 121.06472 0.985 123.044006 38.865002 136.075729 100.0 136.100189 0.899 136.120407 2.481 147.044098 20.32 164.115265 2.368 165.054871 38.880001 182.081619 3.344 182.125977 15.88 END IONS BEGIN IONS TITLE=CCMSLIB00010143339 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143339 SCANS=13615 61.010689 3.434 79.021141 3.242 94.041496 2.492 95.049133 9.402 104.049446 42.076 104.057411 1.847 119.060425 2.691 132.044418 91.568001 135.956299 3.562 149.716629 3.396 150.055008 79.373001 153.967621 2.05 160.039291 10.048 172.959488 4.952 173.521194 2.077 173.523453 1.81 178.049911 3.629 180.080917 43.693001 180.098953 2.069 181.010773 2.434 181.088821 19.386 181.122742 1.865 182.944138 31.566 191.074295 1.79 208.075974 36.352001 209.083694 76.084 255.999863 3.245 256.050842 3.588 256.264038 1.992 288.002197 100.0 288.039978 2.387 315.954498 2.089 315.996857 48.960999 334.007385 16.377001 END IONS BEGIN IONS TITLE=CCMSLIB00010143340 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143340 SCANS=13616 61.010689 3.751 79.021133 3.304 94.041496 2.721 95.049133 10.268 104.049446 45.950001 104.057411 2.017 119.060501 1.935 132.044418 100.0 135.956299 3.89 149.715942 3.709 150.055008 86.681999 153.967621 2.239 160.039246 6.082 172.959488 5.408 180.080917 47.716 180.098953 2.26 181.088821 21.171 182.944199 18.851999 191.074295 1.955 208.075974 39.699001 209.083694 83.089996 288.002289 24.959 END IONS BEGIN IONS TITLE=CCMSLIB00010143341 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143341 SCANS=13617 79.021149 3.242 119.060371 2.691 149.717667 2.215 160.039322 10.048 173.521194 2.077 173.523453 1.81 178.049911 3.629 181.010773 2.434 181.122742 1.865 182.944092 31.566 255.999863 3.245 256.050842 3.588 256.264038 1.992 288.002197 100.0 288.039978 2.387 315.954498 2.089 315.996857 48.960999 334.007385 16.377001 END IONS BEGIN IONS TITLE=CCMSLIB00010143342 PEPMASS=334.007 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=MCE-DRUG NAME=Bromfenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143342 SCANS=13618 79.021141 2.783 119.060371 2.691 160.039322 10.048 173.521194 2.077 178.050171 3.577 181.010742 2.434 181.122742 1.865 182.944122 31.566 255.999893 3.245 256.049622 1.927 288.002197 100.0 288.039642 2.387 315.954498 2.089 315.996948 48.960999 334.007538 14.519 END IONS BEGIN IONS TITLE=CCMSLIB00010143343 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143343 SCANS=13619 41.03857 0.123 46.968182 0.272 48.983822 1.018 50.015026 0.344 51.022793 0.474 62.014858 1.563 63.02269 7.384 63.028332 0.135 64.030525 0.727 65.038338 2.541 66.046181 0.159 72.983658 5.509 72.988533 0.141 74.980721 0.245 74.999344 1.123 75.022621 0.177 79.020958 0.217 89.038269 18.23 89.044434 0.341 89.048111 0.316 89.051117 0.192 90.046127 8.765 90.05233 0.159 96.983742 0.451 97.010849 0.095 98.999329 10.313 99.010864 0.158 100.996338 0.444 111.026161 0.41 125.015007 100.0 125.024261 1.396 125.031662 0.795 125.036591 0.903 125.042389 0.417 125.048378 0.115 125.061676 0.089 127.012123 3.617 137.954666 0.19 138.037216 0.258 149.707916 0.12 149.713379 0.163 149.718353 0.253 154.012177 0.518 154.018433 0.451 154.027435 0.1 154.041779 69.483002 154.052948 1.05 154.064789 0.502 154.071365 0.544 154.07988 0.225 173.518661 0.125 173.52449 0.124 173.52684 0.116 181.944733 0.141 199.954849 0.117 235.03479 0.482 264.062164 24.601999 END IONS BEGIN IONS TITLE=CCMSLIB00010143344 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143344 SCANS=13620 63.023273 0.089 79.021004 0.163 89.038467 0.905 90.046371 0.22 97.010849 0.095 98.99939 0.348 111.02626 0.342 125.015045 100.0 125.024277 1.396 125.036964 0.903 125.042252 0.417 125.048225 0.111 125.061676 0.089 127.012161 3.617 137.954666 0.19 138.037216 0.258 154.012177 0.518 154.018433 0.451 154.027435 0.1 154.041779 69.483002 154.052948 1.05 154.064789 0.502 154.071365 0.544 154.07988 0.225 173.517517 0.085 173.52449 0.124 173.52684 0.116 181.944733 0.141 199.954849 0.117 235.035156 0.482 264.062164 24.601999 END IONS BEGIN IONS TITLE=CCMSLIB00010143345 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143345 SCANS=13621 63.023273 0.089 79.021004 0.163 89.038467 0.905 90.046371 0.22 97.010849 0.095 98.99939 0.348 111.026321 0.248 125.015022 100.0 125.024315 1.396 125.036598 0.903 125.042503 0.417 125.048225 0.111 125.061676 0.089 127.012138 3.617 138.037018 0.091 154.027435 0.1 154.041656 2.479 173.517517 0.085 173.52449 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010143346 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143346 SCANS=13622 111.026192 0.492 125.015068 50.41 125.024139 0.549 125.037857 0.536 125.042046 0.599 127.012146 3.285 137.954666 0.274 138.036942 0.371 154.011993 0.507 154.041672 100.0 154.053009 1.511 154.064377 0.723 154.071213 0.783 154.079742 0.323 235.034546 0.693 264.06134 5.308 END IONS BEGIN IONS TITLE=CCMSLIB00010143347 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143347 SCANS=13623 111.026299 0.443 125.015305 11.935 125.042175 0.326 127.012337 0.882 138.037827 0.208 154.012314 0.767 154.018433 0.667 154.041885 100.0 154.052612 0.266 154.06572 0.33 154.071548 0.67 154.080032 0.318 173.52684 0.171 181.944733 0.208 199.954849 0.172 235.035889 0.586 264.062286 36.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010143348 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143348 SCANS=13624 63.023273 0.089 89.038467 0.905 90.046371 0.22 97.010849 0.095 98.99939 0.348 111.026321 0.248 125.015022 100.0 125.024323 1.396 125.036598 0.903 125.042503 0.417 125.048225 0.111 125.061676 0.089 127.012131 3.617 138.037018 0.091 154.027435 0.1 154.041687 2.479 173.517517 0.085 END IONS BEGIN IONS TITLE=CCMSLIB00010143349 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143349 SCANS=13625 111.026192 0.492 125.01506 50.41 125.024139 0.549 125.037857 0.536 125.042046 0.599 127.012154 3.285 138.036942 0.371 154.011993 0.507 154.041656 100.0 154.053009 1.511 154.064377 0.723 154.071213 0.783 154.079742 0.323 235.034546 0.693 264.061279 5.308 END IONS BEGIN IONS TITLE=CCMSLIB00010143350 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143350 SCANS=13626 111.026299 0.443 125.015335 11.935 125.042175 0.326 127.012337 0.882 138.037827 0.208 154.012314 0.767 154.018433 0.667 154.041931 100.0 154.06572 0.33 154.071548 0.67 154.080032 0.318 173.52684 0.171 235.035889 0.586 264.062408 36.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010143351 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143351 SCANS=13627 41.268211 0.255 42.033699 1.747 52.018074 0.219 53.038326 0.699 57.013256 0.61 59.04911 5.085 59.05262 0.208 59.249104 0.24 62.014969 0.254 63.022663 3.048 64.017891 0.488 65.038322 0.748 68.012833 0.702 69.013191 0.831 76.017845 1.119 80.049202 1.046 81.01313 0.302 83.028831 1.487 86.014832 0.819 87.022636 4.759 88.03051 0.384 89.038277 2.684 90.033531 0.92 91.053947 0.67 96.024078 1.823 98.015099 0.213 103.028938 0.329 108.024338 0.36 108.044182 1.652 110.014877 1.19 110.039825 1.002 111.022675 3.124 112.039131 0.389 113.038383 2.395 114.034561 0.241 115.044853 0.217 115.054039 11.395 115.063805 0.223 116.05748 0.287 117.044533 1.003 119.060287 0.196 122.015068 0.455 122.027489 0.224 122.039856 0.278 123.035141 1.708 126.054924 0.272 130.039749 0.333 134.015198 0.301 134.047394 0.277 135.022873 0.707 135.035095 0.222 135.055283 0.603 136.030334 0.212 136.039383 0.259 136.04306 0.445 137.038437 2.059 137.050842 12.198 138.046234 0.33 139.041809 0.215 139.054169 9.108 140.058105 0.302 143.060791 0.252 144.055603 1.837 145.039566 2.736 145.076172 0.629 149.050934 0.254 149.709 0.306 149.711609 0.474 149.715332 0.518 149.718689 0.496 149.721329 0.364 150.046204 0.364 151.054382 0.509 159.055145 0.219 161.038666 1.512 162.042618 0.796 162.046341 4.357 162.061966 0.215 163.027054 0.211 163.050323 8.102 163.054062 38.301998 163.085556 0.236 164.061935 37.995998 164.09404 0.316 165.028046 0.201 165.037292 0.685 165.043716 0.479 165.069885 98.392998 165.082062 1.062 165.086487 0.224 165.095749 0.463 165.102676 0.735 165.112061 0.27 166.073196 2.776 167.076782 1.096 168.057022 0.848 171.055496 0.842 171.066559 0.306 172.050766 0.374 173.071487 0.287 173.514557 0.199 173.516708 0.278 173.518967 0.329 173.523087 0.367 173.526291 0.337 173.530487 0.332 176.049072 0.53 176.062271 1.164 177.065628 0.182 184.050949 0.308 187.050552 0.817 189.065964 1.433 191.072845 27.676001 192.08075 4.58 193.069366 0.182 193.08844 2.626 194.072479 0.402 196.050644 0.761 199.009201 0.239 199.031052 11.668 199.052643 0.207 200.034805 0.555 200.038651 8.851 201.028091 8.845 202.013672 0.198 202.035934 8.027 212.045059 0.21 212.082504 0.188 213.066269 0.271 214.061218 1.293 215.069489 0.41 217.041885 0.74 217.088577 2.386 218.083801 0.986 219.039062 0.662 221.092224 3.786 227.037491 0.49 229.034088 0.417 234.986313 0.213 235.007843 1.721 236.011261 2.256 236.947983 0.628 236.983109 0.344 237.004929 100.0 237.048798 0.487 237.060272 0.457 238.008347 0.369 240.076645 0.899 244.099426 21.466999 245.107086 1.762 247.10759 1.669 272.102661 1.527 273.110687 1.962 464.184418 5.818 END IONS BEGIN IONS TITLE=CCMSLIB00010143352 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143352 SCANS=13628 59.04911 5.648 59.05262 0.231 59.249088 0.241 117.044449 0.26 123.035637 0.331 137.051132 0.489 143.060791 0.28 144.05571 0.916 145.039719 0.484 145.076172 0.699 150.046371 0.295 151.054916 0.301 159.055145 0.243 162.042618 0.884 163.050323 9.0 164.062042 11.53 165.037521 0.415 165.069992 55.993 165.09613 0.266 165.102814 0.396 166.073807 1.665 167.076721 0.888 168.056366 0.483 171.05542 0.935 172.050766 0.416 173.071487 0.318 173.516617 0.309 176.062317 1.288 177.065628 0.202 184.050949 0.342 187.050552 0.907 189.065964 1.592 191.07283 24.705999 192.080597 3.243 193.069366 0.202 193.088409 2.916 194.072479 0.447 196.050644 0.845 199.009109 0.228 199.031113 8.697 200.038757 9.832 201.028122 7.588 202.013672 0.22 202.035904 8.916 212.045059 0.233 212.082504 0.208 213.066269 0.301 214.061218 1.436 215.069489 0.456 217.041824 0.822 217.088501 2.65 218.083801 1.096 219.039017 0.735 221.092224 4.205 227.03714 0.544 229.034195 0.463 234.986313 0.237 235.007843 1.911 236.011002 2.265 236.94783 0.6 236.983109 0.382 237.004776 100.0 237.048798 0.54 237.060272 0.507 238.008316 0.41 240.076645 0.999 244.099426 23.844999 245.107086 1.957 247.10759 1.853 272.102661 1.696 273.110687 2.179 464.184418 6.463 END IONS BEGIN IONS TITLE=CCMSLIB00010143353 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143353 SCANS=13629 59.049122 10.087 59.05262 0.413 117.044449 0.464 123.035637 0.591 137.051132 0.873 143.060791 0.5 144.05571 1.636 145.039719 0.865 145.076172 1.249 150.046371 0.527 151.054916 0.538 159.055145 0.434 162.042618 1.579 163.050476 16.073 164.062073 20.591999 165.037521 0.741 165.070023 100.0 165.09613 0.475 165.102814 0.708 166.07373 2.973 167.076721 1.586 168.056366 0.863 171.055466 1.67 172.050919 0.743 173.071487 0.569 173.516647 0.463 176.062332 2.3 184.050949 0.61 187.050537 1.621 189.066071 2.842 191.072983 44.124001 192.080872 5.066 193.088684 2.8 194.072403 0.798 196.050919 1.509 199.009109 0.407 199.031235 15.533 200.03891 17.559 201.028229 13.552 202.036072 15.924 213.066254 0.538 214.061554 1.56 217.041992 1.468 217.08873 2.324 218.083771 1.226 219.039246 1.313 221.092163 1.293 227.037369 0.972 229.034409 0.826 234.986313 0.423 235.008621 1.025 236.011246 1.358 236.983109 0.682 237.005203 60.648998 240.077286 0.819 244.099838 11.4 245.107559 1.521 247.108093 0.979 END IONS BEGIN IONS TITLE=CCMSLIB00010143354 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143354 SCANS=13630 59.249088 0.241 165.070786 0.45 193.088089 0.298 221.092392 4.205 235.007828 1.911 236.011093 2.265 236.94783 0.6 237.004868 100.0 238.008545 0.41 244.099594 11.568 464.184418 6.463 END IONS BEGIN IONS TITLE=CCMSLIB00010143355 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143355 SCANS=13631 59.049099 5.493 163.05011 8.208 164.061844 2.329 165.069839 15.592 166.074188 0.42 171.055313 0.519 172.050568 0.357 173.516586 0.372 176.062225 0.299 177.065628 0.243 187.050598 0.411 189.065796 1.252 191.072586 19.059 192.080353 3.905 193.069366 0.243 193.088303 3.512 194.072632 0.249 196.050156 0.588 199.030762 3.445 200.038513 7.038 201.027832 3.209 202.013672 0.265 202.03566 7.588 212.045059 0.281 212.082504 0.251 213.066284 0.274 214.06102 1.73 215.069489 0.549 217.04155 0.567 217.088379 3.191 218.083832 1.32 219.038635 0.513 221.092056 4.335 227.036713 0.343 229.033875 0.385 235.007629 2.219 236.010788 2.441 237.004501 100.0 237.048798 0.651 237.060272 0.611 238.008057 0.439 240.076355 1.203 244.099228 28.719 245.106888 2.357 247.107437 2.232 272.102661 2.043 273.110687 2.624 END IONS BEGIN IONS TITLE=CCMSLIB00010143356 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143356 SCANS=13632 76.017891 5.627 78.033508 3.548 93.044395 6.599 96.044098 2.538 103.028709 11.787 111.05542 1.916 120.05542 7.675 121.039383 7.506 130.03981 11.961 132.055099 2.993 147.06633 66.167 149.034546 1.945 149.707947 3.03 149.711258 5.983 149.713348 7.397 149.716034 7.521 149.719376 5.059 149.722122 3.345 162.010529 4.925 173.516357 2.638 173.517548 2.686 173.521774 3.372 173.524689 3.221 173.527008 3.325 173.529388 3.052 173.531845 2.128 187.006073 7.861 194.060425 2.578 203.060364 15.015 204.068359 8.112 206.040207 2.964 207.047806 3.621 222.011124 2.264 226.029877 2.209 230.071579 12.82 231.079376 4.921 233.051285 5.067 234.059006 11.61 235.066986 1.879 238.041428 3.227 239.037399 26.635 242.016922 13.711 251.036911 17.669001 266.048065 100.0 266.081024 2.084 268.038971 2.282 269.027802 51.089001 270.035645 4.337 276.032684 2.914 277.04068 10.403 278.048981 2.744 282.033539 5.433 285.063812 3.527 296.03891 3.005 300.026184 11.621 301.035217 2.666 310.025299 2.205 317.02774 2.831 319.024567 30.506001 320.03244 22.481001 337.034973 3.431 348.043701 1.962 360.112579 2.585 394.073608 1.779 395.080719 24.149 406.073273 9.733 407.081604 4.264 423.075684 2.822 425.071594 3.738 443.081635 7.588 483.094269 45.507 END IONS BEGIN IONS TITLE=CCMSLIB00010143357 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143357 SCANS=13633 93.044182 2.899 103.028748 2.069 121.03933 8.242 130.039673 12.929 132.055099 3.287 147.066269 44.167999 149.034546 2.136 149.715271 2.293 173.517593 2.881 173.521408 3.451 173.524628 3.287 173.527237 3.446 238.041428 3.544 239.037399 4.373 251.03688 19.403 266.047974 100.0 266.081024 2.289 268.038971 2.506 269.027649 56.101002 270.035248 3.508 276.032684 3.2 277.04068 11.424 278.048981 3.013 282.033539 5.966 285.063812 3.873 296.03891 3.3 300.026184 12.762 310.025299 2.422 317.02774 3.109 319.024445 33.499001 320.032379 24.687 337.034973 3.768 348.043701 2.155 360.112579 2.839 394.073608 1.954 395.080719 26.518 406.073273 10.688 407.081604 4.682 423.075684 3.099 425.071594 4.105 443.081635 8.333 483.094269 49.972 END IONS BEGIN IONS TITLE=CCMSLIB00010143358 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143358 SCANS=13634 93.044182 2.954 103.028748 2.109 121.039261 8.399 130.039642 13.176 132.055099 3.35 147.066147 37.659 149.034317 2.177 173.517593 2.936 238.041428 3.612 239.037399 4.456 251.036865 19.773001 266.047974 100.0 266.081024 2.332 269.02771 57.172001 270.035248 3.575 276.032562 3.261 277.040619 11.642 282.032928 4.431 285.063812 3.947 300.026367 13.005 319.024658 7.543 320.03241 13.86 360.112579 2.893 394.073608 1.991 395.080811 8.183 406.073608 9.491 407.082214 4.772 END IONS BEGIN IONS TITLE=CCMSLIB00010143359 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143359 SCANS=13635 147.066177 19.594999 149.715271 4.589 173.527237 6.896 319.024536 22.089001 443.081879 15.904 483.094269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143360 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143360 SCANS=13636 121.039497 3.337 130.03978 4.53 147.066391 44.167999 149.03479 1.976 173.521408 3.451 251.036926 9.38 266.047943 100.0 268.038971 2.506 269.027588 37.194 276.032837 2.488 277.040833 4.831 278.048981 3.013 282.033966 5.966 296.03891 3.3 300.025879 7.148 310.025299 2.422 317.02774 3.109 319.024384 33.499001 320.032349 24.687 337.034973 3.768 348.043701 2.155 395.080688 26.518 406.072968 10.688 407.080841 3.611 423.075684 3.099 425.071594 4.105 443.08139 8.333 END IONS BEGIN IONS TITLE=CCMSLIB00010143361 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143361 SCANS=13637 93.044182 2.954 103.028748 2.109 121.039261 8.399 130.039642 13.176 132.055099 3.35 147.066147 37.659 149.034317 2.177 173.517593 2.936 238.041428 3.612 239.037399 4.456 251.036865 19.773001 266.047974 100.0 266.081024 2.332 269.02771 57.172001 270.035248 3.575 276.032562 3.261 277.040619 11.642 282.032928 4.431 285.063812 3.947 300.026367 13.005 319.024658 7.543 320.03241 13.86 360.112579 2.893 394.073608 1.991 395.080811 8.183 406.073608 9.491 407.082214 4.772 END IONS BEGIN IONS TITLE=CCMSLIB00010143362 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143362 SCANS=13638 147.066177 19.594999 319.024536 22.089001 443.081879 15.904 483.094269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143363 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143363 SCANS=13639 41.038525 0.325 52.018028 1.715 53.025806 4.295 68.99437 1.143 79.028801 0.422 79.053749 0.489 80.036583 8.512 81.069511 0.411 82.028427 0.794 82.052452 0.344 107.0476 2.475 107.05999 0.322 108.031593 1.274 108.055672 0.539 109.063446 1.353 110.047356 3.168 111.055389 0.346 112.039268 0.384 115.054001 2.914 119.024033 0.594 121.076393 0.382 122.083832 1.819 123.055405 0.352 133.076584 0.321 134.071304 1.733 135.042572 8.711 135.05455 0.43 136.0504 1.782 137.034378 1.405 139.054184 2.601 148.050262 0.712 148.086884 0.619 149.094772 5.09 149.704285 0.319 149.707016 0.528 149.709442 0.931 149.711578 1.332 149.715424 1.564 149.718445 1.447 149.72049 0.8 149.722168 0.844 149.725235 0.39 150.102478 4.04 151.086472 2.949 152.06192 2.221 153.069748 2.399 154.077652 1.412 160.050323 1.381 163.054306 2.505 164.062103 7.72 165.037476 0.653 165.069931 100.0 165.086319 0.368 165.096207 0.462 165.102722 0.754 166.077805 13.391 167.049255 1.273 170.052841 1.944 173.514648 0.377 173.517441 0.564 173.519958 0.545 173.52179 0.577 173.525238 0.578 173.528824 0.535 176.081955 12.087 181.045517 0.343 181.065063 2.217 182.072891 3.612 183.060638 1.645 183.080688 1.302 185.076233 2.105 189.124969 0.327 193.076141 1.149 207.136963 0.416 216.113693 0.392 231.061447 0.444 236.044907 1.273 249.053024 0.632 250.059631 0.341 251.068069 8.823 279.0289 0.332 279.063019 18.084999 371.100067 0.341 428.158234 7.873 468.189972 1.178 486.20047 4.442 END IONS BEGIN IONS TITLE=CCMSLIB00010143364 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143364 SCANS=13640 79.053749 5.24 81.069511 4.402 110.047096 8.669 135.04248 5.287 148.086639 6.634 149.094421 14.35 150.102188 17.117001 151.086334 22.195999 165.069733 28.257999 173.517151 4.387 173.52002 5.843 173.524536 5.608 173.528107 4.489 176.081818 35.556 182.072754 6.508 185.075958 6.218 189.124969 3.506 207.136963 4.453 216.113693 4.202 251.067902 33.102001 279.063171 100.0 371.100067 3.651 428.158386 39.589001 468.189911 8.68 486.20047 47.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010143365 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143365 SCANS=13641 79.053749 5.24 81.069527 4.402 110.047096 8.669 135.04248 5.287 148.086639 6.634 149.094467 14.35 150.102188 17.117001 151.086288 22.195999 165.069733 28.257999 173.519958 5.843 176.081802 35.556 182.072754 6.508 185.075958 6.218 189.124969 3.506 207.136963 4.453 216.113693 4.202 251.067902 33.102001 279.063141 100.0 371.100067 3.651 428.157959 14.484 END IONS BEGIN IONS TITLE=CCMSLIB00010143366 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143366 SCANS=13642 173.517151 9.22 173.520096 10.113 486.2005 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143367 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143367 SCANS=13643 81.069489 8.565 149.094254 8.827 151.086472 18.504 173.524536 14.165 173.528107 11.338 176.081848 27.969 279.063232 96.016998 428.158539 100.0 468.189911 21.926001 486.200256 22.007 END IONS BEGIN IONS TITLE=CCMSLIB00010143368 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143368 SCANS=13644 110.04718 10.772 148.086777 10.059 149.094635 19.981001 150.102432 15.124 151.086411 19.195 165.069962 28.025 173.519745 9.367 176.082031 30.392 185.076782 7.881 251.068268 31.534 279.063599 100.0 428.158386 7.824 END IONS BEGIN IONS TITLE=CCMSLIB00010143370 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143370 SCANS=13646 151.086243 13.885 173.524536 16.707001 176.081497 20.726 279.063202 89.5 428.1586 100.0 468.189453 22.013 486.200714 25.518999 END IONS BEGIN IONS TITLE=CCMSLIB00010143371 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143371 SCANS=13647 41.038567 0.091 46.968285 0.294 48.983936 0.981 50.015079 0.333 51.0229 0.471 54.009979 0.055 54.046352 0.199 61.007191 0.129 62.014992 1.962 63.022812 8.837 64.030647 0.797 65.038475 2.772 66.046257 0.217 67.0541 0.076 72.983803 6.85 72.986221 0.054 74.014885 0.118 74.980881 0.227 74.999466 1.082 75.022751 0.209 79.054085 0.11 84.983826 0.07 89.038406 22.228001 89.040939 0.39 89.043549 0.08 90.046249 10.457 90.04895 0.172 96.983826 0.505 97.010475 0.108 98.995659 0.073 98.999451 11.676 99.002342 0.173 100.996506 0.357 111.026115 0.427 124.993225 0.465 125.000351 0.052 125.003487 0.058 125.00692 0.159 125.009544 0.212 125.015015 100.0 125.018288 1.178 125.021118 0.63 125.024307 1.834 125.028107 0.065 125.031662 1.09 125.036613 0.903 125.041832 0.445 125.049065 0.173 126.018394 0.052 127.012032 3.123 138.03685 0.222 149.713409 0.081 149.715622 0.243 149.719147 0.052 154.011795 0.393 154.041565 71.660004 154.053497 0.822 154.064377 0.601 154.071091 0.503 154.079742 0.213 173.522293 0.1 173.525711 0.142 221.019012 0.121 235.034531 0.419 263.994568 0.162 264.061707 21.045 END IONS BEGIN IONS TITLE=CCMSLIB00010143372 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143372 SCANS=13648 89.038254 1.047 90.04612 0.244 98.999344 0.378 111.026047 0.409 124.993225 0.465 125.014915 100.0 125.024246 1.834 125.031685 1.09 125.036613 0.903 125.042137 0.445 125.049065 0.173 127.011978 3.123 138.03685 0.222 154.011795 0.393 154.041565 71.660004 154.053497 0.822 154.064377 0.601 154.071091 0.503 154.079742 0.213 173.525513 0.142 221.019012 0.121 235.034866 0.384 263.994568 0.162 264.061707 21.045 END IONS BEGIN IONS TITLE=CCMSLIB00010143373 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143373 SCANS=13649 89.038254 1.047 90.04612 0.244 98.999344 0.378 111.026169 0.238 124.993225 0.465 125.014885 100.0 125.024239 1.834 125.031685 1.09 125.036354 0.903 125.042397 0.422 125.049065 0.173 127.011963 3.123 154.041489 1.908 END IONS BEGIN IONS TITLE=CCMSLIB00010143374 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143374 SCANS=13650 111.026115 0.601 125.014961 57.012001 125.024246 0.993 125.031677 0.729 125.037163 0.64 125.042046 0.654 127.012001 3.084 138.036545 0.25 154.041489 100.0 154.053497 1.206 154.064377 0.883 154.070847 0.738 154.079819 0.273 235.034607 0.481 264.060974 3.907 END IONS BEGIN IONS TITLE=CCMSLIB00010143375 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143375 SCANS=13651 111.025902 0.523 125.015053 13.209 125.041862 0.347 127.01194 0.905 138.037094 0.309 154.011795 0.549 154.041626 100.0 154.07135 0.644 154.079681 0.297 173.525513 0.198 221.019012 0.169 235.03508 0.536 263.994568 0.226 264.061798 29.368 END IONS BEGIN IONS TITLE=CCMSLIB00010143376 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143376 SCANS=13652 89.038284 1.047 90.04612 0.244 98.999298 0.378 111.026169 0.238 124.993225 0.465 125.014923 100.0 125.024216 1.834 125.031776 1.09 125.036362 0.903 125.042397 0.422 125.049065 0.173 127.012016 3.123 154.041534 1.908 END IONS BEGIN IONS TITLE=CCMSLIB00010143377 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143377 SCANS=13653 111.026115 0.601 125.014938 57.012001 125.024246 0.993 125.031677 0.729 125.037163 0.64 125.042046 0.654 127.011993 3.084 138.036545 0.25 154.041443 100.0 154.053497 1.206 154.064377 0.883 154.070847 0.738 154.079819 0.273 235.034622 0.481 264.060822 3.907 END IONS BEGIN IONS TITLE=CCMSLIB00010143378 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143378 SCANS=13654 111.025902 0.523 125.01506 13.209 125.041862 0.347 127.012024 0.905 138.037094 0.309 154.011795 0.549 154.041641 100.0 154.071564 0.644 154.079681 0.297 173.525513 0.198 221.019012 0.169 235.03508 0.536 263.994568 0.226 264.06192 29.368 END IONS BEGIN IONS TITLE=CCMSLIB00010143379 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143379 SCANS=13655 40.763565 0.069 41.015579 0.069 41.267548 0.24 42.033848 1.35 51.022892 0.126 51.57724 0.141 52.018166 0.171 54.033894 0.069 57.013447 0.534 59.029118 0.078 59.049072 2.979 59.249912 0.205 60.024334 0.113 62.015068 0.148 63.022831 1.828 65.038506 0.412 66.033745 0.096 69.013382 0.657 70.008644 0.101 76.018059 0.814 81.013382 0.184 83.029022 1.29 86.014984 0.405 87.022804 2.225 88.030594 0.192 89.03846 1.822 90.033714 0.669 91.054115 0.549 93.044731 0.069 95.016472 0.083 96.024284 1.407 97.032135 0.165 98.014984 0.107 98.039902 0.103 98.999397 0.102 100.996582 0.067 102.046173 0.062 103.028938 0.197 104.036812 0.07 105.044563 0.135 106.052467 0.111 108.024345 0.238 108.044365 0.074 109.032112 0.13 109.044708 0.088 110.014999 0.498 110.039963 0.621 111.022812 1.283 112.030754 0.084 113.03846 1.547 113.050903 0.075 114.034912 0.189 114.046303 0.084 115.054146 10.876 115.056274 0.096 115.0588 0.083 116.05751 0.267 117.044662 0.665 119.060326 0.149 121.03228 0.078 121.039558 0.243 122.014969 0.186 122.027397 0.157 122.039993 0.235 123.03521 1.527 124.043053 0.118 126.046272 0.222 129.044662 0.146 130.039886 0.248 134.014999 0.144 135.022797 0.283 135.035294 0.136 135.055283 0.163 136.030777 0.091 136.043076 0.315 137.038513 1.097 137.050873 12.564 137.053406 0.181 137.056961 0.08 138.046341 0.206 139.054153 9.427 139.056595 0.095 140.05748 0.243 140.061981 0.132 143.04776 0.111 143.060745 0.197 144.055573 1.659 145.039703 0.236 145.063431 0.116 145.076035 0.353 147.035202 0.164 148.043106 0.094 149.015228 0.257 149.03833 0.218 149.050949 0.289 149.705612 0.098 149.712448 0.308 149.714203 0.264 149.716537 0.297 149.719849 0.122 149.723343 0.196 149.728821 0.066 150.046234 0.322 151.012207 0.201 151.054062 0.532 152.061829 0.138 153.045914 0.079 154.039902 0.072 156.055527 0.069 161.038498 1.148 161.070618 0.146 162.042465 0.481 162.046326 1.661 163.046005 0.14 163.050278 4.935 163.054138 20.882 163.062088 0.144 164.053711 0.175 164.057968 0.594 164.061859 25.416 164.069702 0.193 165.037338 0.216 165.045822 0.096 165.056915 0.172 165.059113 0.131 165.061371 0.752 165.066177 0.425 165.069809 100.0 165.07756 0.752 165.081543 0.7 165.08728 0.099 165.089691 0.079 165.095047 0.201 165.102615 0.199 166.068756 0.169 166.073257 2.536 166.077484 0.103 167.07663 0.911 168.056885 1.352 171.055298 0.56 171.066528 0.278 172.05101 0.271 173.015305 0.15 173.070786 0.215 173.519196 0.209 173.521347 0.249 173.524261 0.281 173.526443 0.175 174.046173 0.102 175.012299 0.156 175.054169 0.103 176.049271 0.474 176.06189 0.938 177.057159 0.176 177.070145 0.079 184.051071 0.164 187.050247 0.67 189.065872 0.937 190.064819 0.079 190.077408 0.072 191.062241 0.134 191.06456 0.166 191.072632 24.976999 191.077927 0.088 191.08287 0.187 192.080475 3.34 193.08844 1.64 194.072327 0.195 196.050995 0.46 198.023254 0.082 199.019882 0.089 199.022537 0.1 199.025269 0.076 199.030807 16.518999 199.041519 0.106 200.020309 0.102 200.034134 0.588 200.038635 7.313 201.016998 0.091 201.027863 17.572001 201.037109 0.41 201.041931 0.192 201.048035 0.138 202.035767 5.338 202.04483 0.116 203.072449 0.082 212.046814 0.182 212.081757 0.122 214.06105 0.782 215.06926 0.342 217.041656 0.493 217.088577 1.542 218.083725 0.655 219.039032 0.43 221.092133 1.918 227.036926 0.307 229.034134 0.316 234.989304 0.07 235.007721 1.375 236.011002 1.869 236.947708 0.425 236.960922 0.235 236.978561 0.066 236.986206 0.193 236.990509 0.61 236.993149 0.366 237.004578 98.975998 237.009781 1.903 237.015213 0.4 237.018814 0.668 237.022797 0.224 237.026596 0.121 237.061081 0.455 237.078003 0.209 238.007919 0.169 240.076782 0.719 244.099396 13.815 245.107071 1.23 247.107971 1.341 272.102692 1.152 273.111115 1.213 464.183716 4.901 464.259888 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010143380 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143380 SCANS=13656 51.57724 0.207 59.049072 4.37 59.249126 0.202 123.035156 0.242 137.050995 0.395 143.060745 0.289 144.055511 0.734 145.039703 0.346 145.076035 0.518 149.711578 0.452 149.724182 0.288 150.046585 0.225 151.054337 0.276 152.061798 0.202 161.070618 0.215 162.042465 0.705 163.050247 7.239 164.061829 10.626 165.037338 0.316 165.069824 50.513 165.081894 1.027 165.095047 0.295 165.102615 0.292 166.073532 1.565 167.076675 0.718 168.055786 0.602 171.055328 0.821 172.05101 0.397 173.070786 0.315 173.519196 0.307 173.521286 0.365 176.061874 1.016 184.051071 0.241 187.050278 0.983 189.065872 1.374 191.072708 20.266001 192.080521 2.887 193.08844 2.405 194.072388 0.286 196.050323 0.675 199.030838 7.073 200.038589 8.119 201.02803 7.379 201.048035 0.202 202.035797 7.83 212.046814 0.268 212.081757 0.179 214.06105 1.147 215.06926 0.501 217.04187 0.724 217.088623 2.262 218.083725 0.961 219.039291 0.631 221.092133 2.814 227.036789 0.451 229.034302 0.464 235.007721 2.017 236.011063 2.241 236.947708 0.624 236.960922 0.345 237.004684 100.0 237.061081 0.667 237.078003 0.307 238.008011 0.247 240.076782 1.054 244.099426 20.264999 245.107071 1.804 247.107971 1.967 272.102692 1.69 273.111115 1.779 464.183716 7.19 464.259888 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010143381 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143381 SCANS=13657 59.04903 8.651 123.035156 0.48 137.050995 0.783 143.060745 0.573 144.055511 1.454 145.039703 0.685 145.076157 1.026 150.046585 0.444 151.054337 0.547 152.061798 0.4 161.070618 0.425 162.042404 1.396 163.050232 14.331 164.061813 21.035999 165.037338 0.626 165.069794 100.0 165.081894 2.034 165.095047 0.583 165.102615 0.578 166.073425 3.099 167.076813 1.422 168.055786 1.192 171.055313 1.626 172.051041 0.787 173.070786 0.624 173.520966 0.616 176.06192 2.011 184.051285 0.476 187.050217 1.946 189.065842 2.72 191.072693 40.120998 192.080414 4.527 193.088333 2.657 194.072662 0.566 196.050247 1.336 199.030853 14.002 200.038574 16.073 201.028015 14.609 201.048035 0.4 202.035782 15.501 214.061035 1.456 215.068542 0.532 217.04184 1.433 217.088531 1.783 218.08371 1.432 219.039093 1.249 221.09201 1.018 227.03688 0.892 229.034561 0.919 235.007721 1.163 236.010742 1.451 237.004776 60.243 240.076935 0.542 244.099564 10.752 245.106934 1.163 247.108185 1.157 273.111206 0.524 END IONS BEGIN IONS TITLE=CCMSLIB00010143382 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143382 SCANS=13658 51.57724 0.207 59.249126 0.202 149.711578 0.452 149.724182 0.288 165.070374 0.432 173.519196 0.307 193.088348 0.225 221.092041 2.814 235.007706 2.017 236.011017 2.241 236.947556 0.624 237.004623 100.0 237.06076 0.667 237.078003 0.307 238.008286 0.244 244.09938 10.481 272.102356 0.236 464.183716 7.19 464.259888 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010143383 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143383 SCANS=13659 59.049114 5.897 145.075653 0.234 162.042664 0.258 163.050262 6.825 164.061935 2.287 165.069946 18.596001 166.074005 0.478 167.076065 0.24 171.055374 0.598 172.050964 0.359 173.521561 0.513 176.061615 0.265 184.050812 0.266 187.050507 0.35 189.065918 1.266 191.072723 18.040001 192.080597 4.064 193.088501 3.386 194.07196 0.268 196.05043 0.602 199.030807 3.857 200.03862 8.199 201.028061 3.285 202.035812 7.148 212.046814 0.377 212.081757 0.252 214.061066 1.615 215.069641 0.705 217.041931 0.708 217.088654 3.184 218.08374 1.353 219.039536 0.689 221.092239 3.628 227.036652 0.401 229.033768 0.329 235.007767 1.838 236.011261 2.443 236.947922 0.627 236.960922 0.486 237.004715 100.0 237.0616 0.568 238.007736 0.348 240.076752 1.484 244.099411 28.531 245.107117 2.539 247.10791 2.769 272.102753 2.38 273.111115 2.505 END IONS BEGIN IONS TITLE=CCMSLIB00010143384 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143384 SCANS=13660 68.049339 1.154 75.022743 0.828 76.018021 5.022 78.033684 1.737 87.022713 0.626 93.044456 3.827 94.028542 0.973 96.044197 2.71 98.014801 0.669 103.028893 7.636 111.055092 1.273 120.055443 6.125 121.039436 7.054 122.014908 1.522 123.02269 0.975 130.039749 9.757 132.055145 1.663 147.066284 63.125 148.050278 1.04 149.034302 1.38 149.038147 0.706 149.705994 0.841 149.709915 0.867 149.712738 2.975 149.714722 2.396 149.716187 4.769 149.718872 1.262 149.720932 1.316 149.728683 0.887 150.046173 1.273 162.010254 3.168 173.517105 1.401 173.521332 1.23 173.523941 2.57 173.526611 2.408 173.529572 1.715 177.057266 1.635 180.020996 1.606 180.036911 0.779 187.005585 6.806 187.04158 0.614 188.049377 0.622 194.059875 3.593 202.052261 0.897 203.060181 11.285 204.05545 1.196 204.068039 7.37 205.016113 1.94 206.039917 2.393 207.04776 2.934 208.05545 0.982 212.025925 0.627 213.044418 0.916 214.05249 1.158 215.005844 0.696 215.060242 1.579 216.067688 0.798 221.070755 0.68 222.010452 2.038 225.05838 0.654 226.029144 1.857 229.063309 0.775 230.071167 12.086 231.079102 3.124 233.050858 5.324 234.05867 11.618 235.066406 2.238 237.037827 0.857 238.041534 2.196 239.036926 23.787001 241.063278 1.092 242.016556 12.128 242.071091 1.048 243.011887 1.289 250.029312 0.76 251.036957 9.23 261.044312 0.602 263.060272 0.806 265.056915 0.953 266.047699 100.0 266.064392 0.833 267.031647 0.628 268.019409 1.427 268.039917 1.622 269.027466 53.127998 270.03537 3.185 273.015076 1.487 276.032135 1.804 277.0401 6.046 278.071198 1.102 282.033844 3.116 285.063721 2.07 296.039459 2.379 300.02597 5.522 301.033234 1.847 305.081757 0.652 310.025421 1.345 317.028259 1.9 318.089264 0.648 319.024139 20.160999 320.032166 12.359 323.046844 1.307 337.034241 2.369 341.058044 1.231 360.110382 1.368 368.070007 1.756 394.072571 2.092 395.080414 19.788 406.07251 7.941 407.080383 4.072 423.072876 2.17 425.071991 2.703 443.080933 5.296 483.093536 33.261002 END IONS BEGIN IONS TITLE=CCMSLIB00010143385 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143385 SCANS=13661 93.044106 2.965 121.039322 5.99 130.039581 11.775 132.055145 3.093 147.066162 39.227001 149.034302 2.566 149.712189 5.534 173.517105 2.605 173.524017 3.936 173.52681 4.478 173.529572 3.19 238.041534 4.084 239.037018 4.973 251.036972 17.166 266.047668 100.0 268.040344 2.404 269.027557 60.207001 270.035583 3.724 276.032043 3.355 277.040009 11.244 282.033844 5.796 285.064026 3.85 296.039459 4.424 300.026184 10.27 301.032562 2.779 310.025421 2.502 317.028259 3.534 319.02417 37.495998 320.032227 22.985001 323.046844 2.43 337.034241 4.406 341.058044 2.29 360.110382 2.544 368.070007 3.266 394.072571 3.89 395.080444 36.801998 406.07251 14.768 407.080383 7.573 423.072876 4.036 425.071991 5.027 443.080933 9.85 483.093536 61.859001 END IONS BEGIN IONS TITLE=CCMSLIB00010143386 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143386 SCANS=13662 93.044106 2.965 121.039146 5.99 130.039612 11.775 132.055145 3.093 147.066116 37.931 149.03421 2.566 173.529572 3.19 238.041626 4.084 239.037018 4.973 251.036972 17.166 266.04776 100.0 269.027649 60.207001 270.035583 3.724 276.032043 3.355 277.040161 11.244 282.033478 5.796 285.064026 3.85 296.040649 2.677 300.026276 10.27 301.032562 2.779 319.024323 7.873 320.032288 15.73 341.058044 2.29 360.110229 2.461 368.070007 3.266 394.072571 3.89 395.081085 9.687 406.07309 13.617 407.081116 7.573 425.072052 4.371 END IONS BEGIN IONS TITLE=CCMSLIB00010143387 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143387 SCANS=13663 147.065964 14.221 149.712189 8.945 173.524017 6.363 319.023926 18.643 320.032959 5.098 443.081177 15.658 483.093536 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143388 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143388 SCANS=13664 121.039711 2.803 130.03952 5.141 147.066254 40.563 149.034393 2.387 173.517105 2.693 173.52681 4.631 238.041382 2.402 251.036957 7.306 266.047577 100.0 268.040344 2.486 269.027374 36.912998 277.039581 4.384 282.034302 4.759 296.038727 4.574 300.026062 8.648 310.025421 2.587 317.028259 3.655 319.0242 38.772999 320.032104 23.768 323.046844 2.513 337.034241 4.557 360.110535 2.631 395.080292 38.056 406.07196 15.271 407.079559 6.93 423.072876 4.173 425.07193 5.198 443.080688 10.186 END IONS BEGIN IONS TITLE=CCMSLIB00010143389 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143389 SCANS=13665 93.044106 2.965 121.039146 5.99 130.039612 11.775 132.055145 3.093 147.066101 37.931 149.03421 2.566 173.529572 3.19 238.041626 4.084 239.037018 4.973 251.036835 17.166 266.04776 100.0 269.027679 60.207001 270.035583 3.724 276.032043 3.355 277.040161 11.244 282.033478 5.796 285.064026 3.85 296.040649 2.677 300.02652 10.27 301.032562 2.779 319.024323 7.873 320.032318 15.73 341.058044 2.29 360.110229 2.461 368.070007 3.266 394.072571 3.89 395.081085 9.687 406.07309 13.617 407.081116 7.573 425.072052 4.371 END IONS BEGIN IONS TITLE=CCMSLIB00010143390 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143390 SCANS=13666 147.065964 14.221 173.524017 6.363 319.023926 18.643 320.032959 5.098 443.081177 15.658 483.093445 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143391 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143391 SCANS=13667 121.039711 2.803 130.03952 5.141 147.066254 40.563 149.034393 2.387 173.517105 2.693 238.041382 2.402 251.036957 7.306 266.047577 100.0 268.040344 2.486 269.027344 36.912998 277.039581 4.384 282.034302 4.759 296.038727 4.574 300.026062 8.648 310.025421 2.587 317.028259 3.655 319.0242 38.772999 320.032074 23.768 323.046844 2.513 337.034241 4.557 360.110535 2.631 395.080261 38.056 406.07196 15.271 407.079559 6.93 423.072876 4.173 425.07193 5.198 443.080688 10.186 END IONS BEGIN IONS TITLE=CCMSLIB00010143392 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143392 SCANS=13668 41.038597 0.357 41.267559 0.223 44.013092 0.309 47.572552 0.219 52.018143 1.231 53.002186 0.246 53.025963 3.121 54.033787 2.875 55.041615 1.611 56.049431 0.711 57.057251 0.15 58.065098 0.175 63.022842 0.554 66.033737 0.55 67.041489 0.208 68.049423 0.152 68.994537 0.782 76.018051 0.407 79.028954 0.406 79.053802 0.412 80.036751 7.429 81.044586 1.216 81.069397 0.423 82.028595 0.983 82.052406 4.598 83.0364 0.299 83.060226 0.174 86.014992 0.151 87.022797 0.696 89.038452 0.653 93.044609 0.267 94.028664 0.424 94.052391 0.252 95.036507 0.191 102.046272 0.294 106.065056 0.182 107.047646 1.895 107.060265 0.233 108.031647 0.922 108.055527 0.272 109.007156 0.343 109.063339 2.939 110.015007 0.451 110.047333 7.059 110.060036 0.135 110.071106 0.224 111.022804 0.614 111.055206 1.404 112.0392 2.114 113.038445 0.586 115.054108 2.225 119.023857 0.519 121.075966 0.444 122.083786 1.215 123.055206 0.429 123.091515 0.196 126.046326 0.351 133.075928 0.268 134.071198 1.204 135.042587 8.008 135.055176 1.525 136.0504 1.569 137.034409 1.399 137.038635 0.435 139.054123 1.934 148.0504 0.692 148.086624 0.531 149.094604 4.145 149.703125 0.194 149.707855 0.228 149.711121 0.322 149.715607 1.163 149.718689 0.405 149.721329 0.201 149.725143 0.271 150.046265 0.486 150.102417 5.849 151.054153 0.193 151.086426 16.584999 151.089035 0.276 152.06192 2.124 153.069748 2.484 154.07756 1.202 160.050354 1.449 161.038467 0.977 162.046112 0.133 163.054123 1.877 164.06192 5.724 165.061554 0.633 165.065506 0.156 165.069794 100.0 165.074158 0.133 165.07811 0.567 165.082733 0.18 166.077667 12.571 167.049149 0.707 168.036819 0.146 168.056747 0.143 170.052612 1.825 173.51796 0.419 173.521515 0.366 173.524048 0.577 173.526459 0.415 173.528458 0.433 176.081787 14.671 180.057159 0.174 181.044739 0.347 181.064789 1.947 182.052551 0.173 182.072647 2.385 183.060455 1.301 183.08046 1.07 184.068268 0.134 185.076065 1.708 186.06633 0.226 189.125519 0.32 193.075974 0.984 207.136658 0.302 216.113495 0.288 231.061539 0.307 236.044403 1.095 249.052124 0.649 250.059906 0.284 251.067734 8.901 279.062683 18.615 371.100525 0.495 412.12558 0.32 428.157562 11.2 468.188751 4.683 486.199493 8.654 END IONS BEGIN IONS TITLE=CCMSLIB00010143393 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143393 SCANS=13669 79.053802 4.419 81.069397 4.537 110.046959 7.004 135.042389 4.074 148.086456 5.696 149.094391 15.056 150.102127 13.615 151.086166 15.205 165.069611 20.983999 166.077271 3.4 173.51796 4.496 173.524338 5.305 173.528946 4.646 176.081589 24.551001 182.072571 5.544 183.080551 3.585 185.075729 6.58 189.125519 3.436 207.136658 3.235 216.113495 3.088 251.067749 34.603001 279.062744 100.0 371.100677 5.312 412.12558 3.426 428.15799 51.606998 468.188965 9.649 486.199493 92.804001 END IONS BEGIN IONS TITLE=CCMSLIB00010143394 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143394 SCANS=13670 79.053802 4.419 81.069496 4.537 110.046959 7.004 135.042389 4.074 148.086456 5.696 149.094391 15.056 150.102127 13.615 151.086197 15.205 165.069611 20.983999 166.077271 3.4 173.51741 4.03 173.525101 4.81 176.081665 24.551001 182.072571 5.544 183.080551 3.585 185.075729 6.58 189.125519 3.436 207.136658 3.235 216.113495 3.088 251.067749 34.603001 279.062866 100.0 371.101685 5.312 412.12558 3.426 428.158813 15.475 END IONS BEGIN IONS TITLE=CCMSLIB00010143395 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143395 SCANS=13671 173.523636 5.716 173.528427 4.692 428.157104 4.768 486.199554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143396 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143396 SCANS=13672 81.069283 7.745 151.086121 14.891 173.518448 8.711 173.529419 9.003 176.08139 19.888 279.0625 81.382004 371.099426 8.316 428.157837 100.0 468.188965 18.697001 486.199036 24.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010143397 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143397 SCANS=13673 79.053886 3.941 81.069489 5.426 110.047073 8.376 135.042145 4.341 148.086288 6.811 149.094376 14.797 150.102142 14.338 151.086288 14.757 165.069595 23.74 173.525101 5.752 176.08168 27.099001 182.07254 5.621 183.080551 4.286 185.07605 4.415 189.124863 3.598 207.136581 3.869 251.067719 32.525002 279.062836 100.0 371.102783 6.353 428.158386 15.188 END IONS BEGIN IONS TITLE=CCMSLIB00010143398 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143398 SCANS=13674 173.528427 4.692 428.157104 4.768 486.199554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143399 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143399 SCANS=13675 151.086166 14.119 173.529419 9.003 176.08139 19.888 279.062347 81.382004 371.099579 8.316 428.157745 100.0 468.188599 15.843 486.199402 24.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010143400 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143400 SCANS=13676 41.038567 0.138 46.968128 0.396 48.983791 1.458 50.014996 0.403 51.022778 0.531 61.007065 0.188 62.01487 2.036 63.022671 9.779 63.027908 0.234 64.030479 1.044 65.038315 3.244 66.046211 0.159 72.983627 7.705 72.988472 0.177 72.990852 0.13 74.014755 0.216 74.980591 0.297 74.999306 1.362 75.02269 0.263 79.020874 0.195 89.038246 26.945999 89.044411 0.533 89.048058 0.417 89.050941 0.251 90.046104 12.213 90.052353 0.243 90.056099 0.169 96.983681 0.649 97.010384 0.148 98.999306 14.706 99.0065 0.184 99.010841 0.19 100.996231 0.515 111.026093 0.453 124.993408 0.437 124.999001 0.229 125.005943 0.243 125.014977 100.0 125.024239 1.596 125.031654 1.197 125.036476 0.916 125.04258 0.657 125.048958 0.192 127.012009 3.971 137.954391 0.26 138.037109 0.128 149.709061 0.129 149.712982 0.175 149.721313 0.186 154.012512 0.354 154.018311 0.321 154.041733 59.653999 154.053329 0.971 154.06456 0.444 154.071365 0.458 154.079834 0.21 158.953476 0.134 173.521759 0.122 173.524536 0.118 181.944855 0.194 199.955597 0.152 203.969498 0.126 235.034637 0.495 264.06189 21.941 END IONS BEGIN IONS TITLE=CCMSLIB00010143401 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143401 SCANS=13677 79.020874 0.217 89.038361 0.978 90.046402 0.139 98.99939 0.332 111.026161 0.334 125.014969 100.0 125.024414 1.777 125.031578 1.222 125.036667 1.02 125.042259 0.434 127.012062 3.534 137.954391 0.29 138.037109 0.142 154.012512 0.394 154.018311 0.357 154.041733 66.410004 154.053329 1.081 154.06456 0.494 154.071365 0.51 154.079834 0.234 158.953476 0.149 173.521759 0.136 173.524536 0.131 181.944855 0.215 199.955597 0.169 203.969498 0.141 235.034943 0.361 264.06189 24.426001 END IONS BEGIN IONS TITLE=CCMSLIB00010143402 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143402 SCANS=13678 79.020874 0.217 89.038361 0.978 90.046402 0.139 98.99939 0.332 111.026123 0.252 125.014923 100.0 125.024445 1.777 125.031578 1.222 125.036346 1.02 125.042473 0.434 127.012009 3.534 138.037079 0.137 154.04155 2.501 END IONS BEGIN IONS TITLE=CCMSLIB00010143403 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143403 SCANS=13679 111.026169 0.503 125.015045 50.245998 125.024284 0.717 125.037712 0.471 125.042374 0.589 127.012108 3.312 137.954391 0.436 138.037125 0.214 154.012634 0.221 154.041641 100.0 154.053329 1.628 154.064407 0.744 154.071228 0.768 154.079773 0.352 235.0345 0.543 264.06131 5.642 END IONS BEGIN IONS TITLE=CCMSLIB00010143404 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143404 SCANS=13680 111.026184 0.444 125.015244 11.7 125.041809 0.468 127.01223 0.933 138.037109 0.215 154.012451 0.623 154.018311 0.565 154.041824 100.0 154.064819 0.469 154.071518 0.734 154.07991 0.282 158.953476 0.236 173.521759 0.215 173.524536 0.207 181.944855 0.341 199.955597 0.268 203.969498 0.222 235.035461 0.475 264.061981 38.612 END IONS BEGIN IONS TITLE=CCMSLIB00010143405 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143405 SCANS=13681 79.020729 0.193 89.038376 0.978 90.046402 0.139 98.999367 0.332 111.026123 0.252 125.0149 100.0 125.024559 1.777 125.031578 1.222 125.036316 1.02 125.042511 0.434 127.011986 3.534 138.037079 0.137 154.041534 2.501 END IONS BEGIN IONS TITLE=CCMSLIB00010143406 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143406 SCANS=13682 111.026184 0.503 125.015022 50.245998 125.024284 0.717 125.037712 0.471 125.042305 0.589 127.012108 3.312 137.95433 0.436 138.037125 0.214 154.041595 100.0 154.053329 1.628 154.064407 0.744 154.071075 0.768 154.079773 0.352 235.0345 0.543 264.061157 5.642 END IONS BEGIN IONS TITLE=CCMSLIB00010143407 PEPMASS=264.061 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=MCE-DRUG NAME=ticlopidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccccc1CN1CCc2c(ccs2)C1 INCHI=InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 INCHIAUX=PHWBOXQYWZNQIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143407 SCANS=13683 111.026154 0.444 125.015213 11.7 125.041809 0.468 127.012314 0.933 138.037109 0.215 154.012329 0.623 154.018311 0.565 154.041824 100.0 154.064819 0.469 154.071518 0.734 154.07991 0.282 173.521759 0.215 181.944885 0.341 199.955597 0.268 235.035614 0.475 264.062164 38.612 END IONS BEGIN IONS TITLE=CCMSLIB00010143408 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143408 SCANS=13684 41.268269 0.235 42.033707 1.836 51.02282 0.189 52.01804 0.196 53.038414 0.499 57.01329 0.628 59.04916 3.168 59.249252 0.169 59.252712 0.218 60.02422 0.16 62.014923 0.263 63.022675 3.661 64.017937 0.388 65.038322 0.641 68.012779 0.553 69.013206 0.877 76.017868 0.882 80.049179 0.7 81.01313 0.225 83.028839 1.213 86.014839 0.817 87.016998 0.172 87.022621 4.356 88.030548 0.438 89.0383 2.893 90.033554 0.794 91.053978 0.511 96.024132 1.47 97.03212 0.276 98.015228 0.16 103.028809 0.326 108.024185 0.325 108.044243 1.424 110.0149 0.967 110.039833 0.794 111.022682 2.923 112.038902 0.284 113.038406 2.59 114.035294 0.184 115.044853 0.166 115.054039 11.221 115.061996 0.18 116.057549 0.302 117.044548 0.891 121.039711 0.178 122.014839 0.411 122.027412 0.212 122.039803 0.288 123.035202 1.631 126.046539 0.273 126.05481 0.262 130.039841 0.339 134.014862 0.36 134.04744 0.272 135.022736 0.622 135.035522 0.174 135.055252 0.596 136.030426 0.244 136.043121 0.377 137.038483 2.021 137.050873 11.778 138.046295 0.367 139.041946 0.167 139.054184 9.364 140.057785 0.337 144.055618 1.643 145.039566 2.651 145.063354 0.216 145.076096 0.324 147.035248 0.236 149.015305 0.217 149.038193 0.215 149.051239 0.36 149.708755 0.223 149.712402 0.336 149.716232 0.334 149.719116 0.385 149.72171 0.168 150.046234 0.312 151.053833 0.617 161.038666 1.271 162.042709 0.444 162.046448 4.295 163.050461 5.447 163.054153 36.591 163.086105 0.191 164.02948 0.222 164.061996 32.912998 165.02803 0.184 165.037338 0.677 165.043961 0.454 165.066071 0.228 165.069977 95.209 165.096146 0.562 165.102783 0.712 165.111969 0.234 166.073273 2.687 167.076904 0.97 168.057098 0.914 171.055511 0.605 171.066956 0.335 172.050873 0.275 173.015427 0.209 173.07103 0.179 173.518097 0.22 173.521606 0.277 173.526093 0.263 173.528152 0.255 173.531006 0.211 176.049301 0.565 176.062424 0.955 184.050995 0.229 187.050537 0.582 189.066132 0.964 191.072952 23.698999 192.080811 3.507 193.088654 1.759 194.072968 0.33 196.050568 0.527 199.009262 0.176 199.031082 13.279 200.034576 0.518 200.038757 6.28 200.060272 0.159 201.028107 9.273 202.036026 5.996 213.066772 0.187 214.061386 0.897 215.070023 0.279 217.041824 0.593 217.088821 1.439 218.084091 0.548 219.039185 0.389 221.092377 2.138 227.037186 0.385 229.034164 0.43 235.00795 1.388 236.011444 2.409 236.94873 0.669 236.982574 1.209 237.005051 100.0 237.060867 0.398 238.008499 0.282 240.077103 0.537 244.078049 0.249 244.09967 14.551 245.107452 1.252 247.108047 1.09 272.103424 0.961 273.111267 1.32 464.183411 3.799 END IONS BEGIN IONS TITLE=CCMSLIB00010143409 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143409 SCANS=13685 59.04916 4.943 59.249454 0.258 123.035576 0.372 137.051163 0.481 144.055634 0.785 145.039841 0.428 145.076096 0.506 162.042709 0.693 163.050461 8.499 164.062103 10.518 165.03743 0.392 165.070068 55.014999 166.073944 1.54 167.07663 0.581 168.056366 0.453 171.055511 0.945 172.050873 0.43 173.07103 0.28 173.518097 0.344 173.528564 0.313 176.062256 1.0 184.050995 0.357 187.050537 0.909 189.066132 1.504 191.072998 23.021 192.080795 2.854 193.088684 2.744 194.072998 0.514 196.050568 0.823 199.031189 8.154 200.038895 9.799 201.028168 7.077 202.036041 9.355 213.066772 0.292 214.061386 1.4 215.070023 0.436 217.041641 0.926 217.088791 2.246 218.084091 0.854 219.039047 0.607 221.092377 3.336 227.037338 0.601 229.034454 0.671 235.00795 2.166 236.011215 2.581 236.948563 0.502 237.004883 100.0 237.060867 0.621 238.007828 0.439 240.077332 0.838 244.078049 0.389 244.09967 22.704 245.107452 1.953 247.108047 1.7 272.103424 1.5 273.111267 2.059 464.183411 5.928 END IONS BEGIN IONS TITLE=CCMSLIB00010143410 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143410 SCANS=13686 59.049164 8.985 123.035576 0.677 137.051163 0.874 144.055634 1.428 145.039841 0.778 145.076096 0.92 162.042694 1.259 163.050461 15.448 164.062088 19.118999 165.03743 0.712 165.070038 100.0 166.073822 2.799 167.07663 1.056 168.056366 0.823 171.055435 1.717 172.050873 0.781 173.07103 0.508 173.518097 0.625 176.062256 1.817 184.050995 0.649 187.050385 1.652 189.066116 2.734 191.072952 41.845001 192.080688 4.821 193.088669 2.806 194.072998 0.935 196.05043 1.495 199.031158 14.821 200.038834 17.811001 201.028152 12.865 202.036026 17.004999 214.061356 1.742 217.041916 1.682 217.088486 1.964 218.084076 1.441 219.038803 1.103 221.092346 1.465 227.037292 1.092 229.034683 1.22 235.008087 1.412 236.011444 1.298 237.005066 62.902 240.077759 0.734 244.099731 10.425 245.107483 1.121 247.107925 1.112 273.110504 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010143411 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143411 SCANS=13687 165.070129 0.291 193.088287 0.236 221.092056 3.336 235.007797 2.166 236.010956 2.581 237.004593 100.0 237.060867 0.621 238.007645 0.439 244.09938 10.028 272.102386 0.271 464.183411 5.928 END IONS BEGIN IONS TITLE=CCMSLIB00010143412 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AMG-337 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOc1cc2c(ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c2=O)nc1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 INCHIAUX=DWHXUGDWKAIASB-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143412 SCANS=13688 59.049156 5.497 59.249454 0.314 162.04274 0.391 163.050446 7.694 164.062225 2.128 165.07019 15.21 166.07428 0.658 171.055679 0.529 173.528564 0.381 187.051041 0.34 189.066177 1.05 191.073074 16.332001 192.080887 3.476 193.088715 3.342 196.050797 0.594 199.031265 3.157 200.039001 7.151 201.028229 2.662 202.036072 6.68 213.066772 0.356 214.061417 1.705 215.070023 0.53 217.041092 0.559 217.088943 2.735 218.084106 1.041 219.039322 0.637 221.092697 4.048 227.037415 0.456 229.033875 0.315 235.008087 2.03 236.011475 2.198 236.948563 0.611 237.005142 100.0 238.008118 0.32 240.077133 1.02 244.078049 0.474 244.099792 27.652 245.107452 2.379 247.108093 2.071 272.103607 1.827 273.111359 2.508 END IONS BEGIN IONS TITLE=CCMSLIB00010143413 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143413 SCANS=13689 76.017868 6.993 78.03334 3.408 93.044365 7.256 96.0438 2.745 103.028748 11.079 111.055519 1.557 120.055321 8.922 121.039276 6.856 130.039658 12.418 132.055145 1.689 147.066254 77.207001 148.050186 1.578 149.707123 1.875 149.709717 3.854 149.712509 5.635 149.715469 4.127 149.717957 5.17 149.721085 4.552 149.72319 1.924 162.010254 4.215 173.517944 2.189 173.520981 2.858 173.525192 2.873 173.527863 2.45 173.530563 2.015 177.057465 1.88 187.005753 9.862 194.059921 3.407 203.060318 15.35 204.068146 9.497 206.040207 2.698 207.04805 4.505 215.059982 1.829 222.010391 2.873 226.028549 2.812 230.071304 14.069 231.079208 4.651 233.051071 6.311 234.05896 12.476 238.042496 2.409 239.037201 24.054001 240.043945 1.591 242.016907 13.75 243.012253 1.663 251.037247 11.156 266.047943 100.0 268.040222 1.652 269.027679 52.842999 270.035614 3.702 273.015594 2.214 276.032776 2.186 277.040222 6.314 282.034241 3.272 285.062714 2.128 296.038116 2.115 300.026306 7.653 301.034515 2.307 319.024597 18.827 320.03241 11.125 337.035522 3.775 395.080933 16.275 406.073517 6.455 407.081177 2.752 423.075317 2.636 425.073029 1.859 443.082123 4.292 483.093658 31.386999 END IONS BEGIN IONS TITLE=CCMSLIB00010143414 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143414 SCANS=13690 121.039185 7.171 130.039597 14.7 132.055145 2.947 147.066132 45.060001 173.521851 4.457 173.525986 3.788 173.530746 3.514 238.042496 4.202 239.036758 5.214 240.043945 2.775 251.037247 19.461 266.047974 100.0 269.02774 62.452999 270.036133 3.525 276.032776 3.813 277.040222 11.014 282.034241 5.707 285.062714 3.713 296.038116 3.689 300.026642 13.35 319.024689 32.841 320.032471 19.406 337.035522 6.586 395.081085 28.389 406.073517 11.259 407.081177 4.8 423.075317 4.597 425.073029 3.243 443.082123 7.486 483.093658 54.751999 END IONS BEGIN IONS TITLE=CCMSLIB00010143415 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143415 SCANS=13691 121.039154 7.171 130.039581 14.7 147.066177 40.643002 173.529892 3.514 238.042496 4.202 239.036758 5.214 240.043945 2.775 251.03714 19.461 266.048004 100.0 269.02774 62.452999 270.036133 3.525 276.032776 3.813 277.040558 11.014 282.034485 5.707 285.062714 3.713 300.026642 13.35 319.024536 8.249 320.032471 13.438 395.080017 8.829 406.0737 11.259 407.080292 4.344 425.074066 2.832 END IONS BEGIN IONS TITLE=CCMSLIB00010143416 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143416 SCANS=13692 147.065979 21.684999 173.525986 6.918 319.024139 18.563 443.081207 13.673 483.093658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143417 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143417 SCANS=13693 121.03923 4.137 130.039673 4.82 132.055145 2.966 147.066132 45.361 173.521851 4.486 173.531845 2.738 251.037476 9.857 266.047913 100.0 269.02771 33.884998 277.039429 4.441 282.033875 4.162 296.038116 3.714 300.026672 7.717 319.024902 33.060001 320.032471 19.535999 337.035522 6.63 395.081421 28.579 406.073303 9.291 407.082001 4.832 423.075317 4.628 425.072113 3.265 443.083252 6.219 END IONS BEGIN IONS TITLE=CCMSLIB00010143418 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143418 SCANS=13694 121.039154 7.171 130.039581 14.7 147.066162 40.643002 173.528809 2.9 238.042496 4.202 239.036758 5.214 240.043945 2.775 251.03714 19.461 266.048004 100.0 269.027771 62.452999 270.036133 3.525 276.032776 3.813 277.040558 11.014 282.034485 5.707 285.062714 3.713 300.026642 13.35 319.024536 8.249 320.032471 13.438 395.080017 8.829 406.0737 11.259 407.080292 4.344 425.074066 2.832 END IONS BEGIN IONS TITLE=CCMSLIB00010143419 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143419 SCANS=13695 147.065979 21.684999 319.024139 18.563 443.081207 13.673 483.093597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143420 PEPMASS=483.094 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=MCE-DRUG NAME=Seletalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3c2nccc3)C(F)(F)F)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1 INCHIAUX=LNLJHGXOFYUARS-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143420 SCANS=13696 121.03923 4.137 130.039673 4.82 132.055145 2.966 147.066177 45.361 173.521851 4.486 251.037476 9.857 266.047943 100.0 269.027679 33.884998 277.039429 4.441 282.033875 4.162 296.038116 3.714 300.026672 7.717 319.02478 33.060001 320.03244 19.535999 337.035522 6.63 395.081329 28.579 406.073303 9.291 407.082001 4.832 423.075317 4.628 425.072113 3.265 443.083252 6.219 END IONS BEGIN IONS TITLE=CCMSLIB00010143421 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143421 SCANS=13697 41.038467 1.709 47.571537 0.866 47.573986 0.908 52.017979 5.362 53.025791 11.846 54.033615 10.358 55.041435 5.5 56.049225 2.184 57.057129 1.08 58.065018 0.983 63.022659 1.177 66.033524 2.238 68.994331 2.906 76.017899 1.336 79.028778 1.534 79.053703 1.601 80.036545 25.336 81.044403 3.952 81.069527 1.028 82.028381 4.004 82.052223 13.45 83.036354 0.999 87.022606 2.05 89.038315 1.408 93.044701 0.996 94.028389 1.588 107.047462 7.555 107.060242 1.37 108.031509 3.536 108.055229 1.198 109.063179 8.921 110.014801 1.891 110.047173 20.738001 110.060577 1.066 111.022614 1.976 111.055038 4.132 112.039017 5.133 113.038635 1.365 115.053993 9.201 117.057083 0.93 119.023773 2.718 121.076126 1.493 122.08371 5.368 123.055153 1.712 126.046524 1.067 133.07608 1.417 134.071198 5.268 135.042511 29.610001 135.054962 4.781 136.050369 6.987 137.034256 5.926 137.038574 1.319 139.054138 6.866 148.050339 3.045 148.086655 2.064 149.094635 14.851 149.70253 1.658 149.707428 1.97 149.708725 2.621 149.710892 3.125 149.713776 4.071 149.716843 4.005 149.719971 3.066 149.722961 2.207 149.730835 1.258 150.046432 1.193 150.102356 12.518 151.086304 39.689999 152.061905 6.007 153.069794 8.014 154.07756 4.443 160.050278 6.893 161.038345 2.893 163.05423 6.739 164.062088 19.694 165.06987 100.0 165.086365 0.889 166.077728 13.945 167.04921 3.411 170.052719 4.058 173.517807 1.319 173.520798 1.502 173.523621 1.59 173.527222 1.506 173.52977 1.331 173.53363 0.847 176.064362 0.848 176.081955 62.724998 181.045166 1.106 181.065125 6.044 182.072739 9.819 183.060654 4.844 183.080521 3.823 185.07605 5.991 189.125778 1.091 193.075943 3.034 207.135941 1.062 216.112732 1.164 231.061951 1.515 236.044769 3.42 249.052643 1.672 250.060104 1.571 251.038162 0.896 251.067825 25.434999 279.062836 45.141998 371.101074 0.942 412.123169 0.776 428.157837 38.102001 468.18924 11.679 486.199738 17.632999 END IONS BEGIN IONS TITLE=CCMSLIB00010143422 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143422 SCANS=13698 79.053703 6.427 81.069527 4.126 109.063049 3.159 110.046906 9.583 135.042236 5.091 148.086395 7.149 149.094269 19.586 150.102158 17.67 151.086258 23.129 165.069504 22.584999 166.077271 4.196 173.519592 4.533 173.522797 6.089 173.530487 4.022 176.081528 30.299999 182.072281 6.699 183.080475 4.258 185.075882 6.148 189.125778 4.38 193.075714 3.712 207.135941 4.265 216.112732 4.672 251.067505 34.939999 279.062836 100.0 371.101074 3.783 412.123169 3.117 428.158234 47.287998 468.189789 10.077 486.199738 70.792 END IONS BEGIN IONS TITLE=CCMSLIB00010143423 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143423 SCANS=13699 79.053703 6.427 81.069489 4.036 109.063049 3.159 110.046906 9.583 135.042236 5.091 148.086395 7.149 149.094269 19.586 150.102158 17.67 151.086166 23.129 165.069504 22.584999 166.077271 4.196 173.519592 4.533 173.52211 4.617 176.081512 30.299999 182.072281 6.699 183.080475 4.258 185.075882 6.148 189.125778 4.38 193.075714 3.712 207.135941 4.265 216.112732 4.672 251.067505 34.939999 279.062836 100.0 371.100616 3.783 412.123169 3.117 428.157501 13.708 END IONS BEGIN IONS TITLE=CCMSLIB00010143424 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143424 SCANS=13700 173.523331 8.602 173.52977 5.682 486.199768 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143425 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143425 SCANS=13701 81.069572 8.724 151.086487 19.818001 173.531219 8.174 176.081619 18.396999 279.062897 85.401001 371.101562 7.634 428.158447 100.0 468.189789 21.309999 486.199738 25.691 END IONS BEGIN IONS TITLE=CCMSLIB00010143426 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143426 SCANS=13702 79.053673 5.843 81.069351 4.789 110.046913 8.361 135.042236 5.752 148.086472 6.415 149.094269 15.589 150.102188 13.599 151.086258 19.613001 165.069519 24.259001 173.52211 5.478 176.081589 28.134001 182.072372 6.424 251.067642 30.316 279.062927 100.0 428.157471 11.65 END IONS BEGIN IONS TITLE=CCMSLIB00010143428 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143428 SCANS=13704 81.069504 9.294 151.086456 16.764 176.081467 14.661 279.062927 90.974998 371.101562 8.132 428.158539 100.0 468.189423 15.918 486.200562 25.497999 END IONS BEGIN IONS TITLE=CCMSLIB00010143429 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=MCE-DRUG NAME=VER-49009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1 INCHI=InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) INCHIAUX=HUNAOTXNHVALTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143429 SCANS=13705 40.116394 1.119 40.118259 1.26 43.121529 1.004 43.123901 1.04 62.96323 0.667 68.996925 84.813004 69.000977 1.459 69.003731 1.112 87.007561 1.184 98.096016 0.851 104.973717 1.405 113.038406 1.45 114.046288 2.139 117.057137 0.835 119.049187 1.166 132.044083 0.468 132.056793 1.536 138.046417 0.471 139.054153 2.354 140.049347 9.958 140.061874 1.287 141.057175 4.387 142.041199 0.603 142.052505 0.474 146.059967 1.365 147.043823 0.93 147.068161 0.672 149.710754 0.612 149.713272 1.52 149.716446 2.13 149.719559 0.863 149.722229 0.508 152.061874 1.331 153.057144 0.718 153.069519 0.333 154.064911 1.087 155.060043 0.796 157.052002 0.339 160.038986 1.221 164.049377 0.48 166.041321 1.239 166.05246 2.877 167.049011 3.304 167.060257 2.034 168.04425 0.77 168.056824 0.651 168.0681 18.747999 169.052139 8.658 169.064819 0.796 169.075897 1.577 170.000198 0.335 170.036163 0.679 170.059967 0.815 173.52153 0.509 173.523849 1.184 173.526428 0.738 174.0233 0.607 174.055145 1.755 175.063095 0.772 176.037033 0.44 179.060349 3.935 180.068115 1.235 181.064789 0.838 181.076004 0.778 182.060135 0.45 182.072678 1.317 184.075684 1.899 185.059692 1.711 185.071182 0.668 194.036102 0.364 194.047348 3.514 195.043991 2.269 195.055161 13.347 196.039246 0.566 196.062973 26.915001 197.047073 0.678 197.070709 2.964 202.017807 2.127 202.029068 2.881 203.013016 1.45 205.039566 5.618 207.054459 0.74 208.063187 5.951 209.070999 6.654 210.054871 0.415 210.06749 0.952 211.086639 23.247999 212.013672 1.361 212.070602 0.967 213.06633 0.991 219.054596 0.809 220.062729 0.718 221.070724 0.995 222.042252 0.775 222.055145 0.375 223.050323 6.637 224.058121 47.681 224.083054 1.573 225.066071 5.654 227.013092 0.349 229.016327 0.352 229.028625 0.345 230.012878 3.728 230.024094 1.141 231.008224 2.047 232.0159 0.522 233.070236 0.653 236.058212 3.792 237.054443 0.428 237.06601 11.626 238.050522 1.202 238.073761 21.629 239.067215 0.473 239.081436 91.774002 240.008011 0.373 240.089279 3.802 245.036301 0.464 245.047577 6.22 246.031708 1.083 247.050262 1.205 248.058044 0.915 249.066666 0.856 250.049835 1.22 251.045395 1.893 251.081512 5.569 255.008011 0.551 255.031952 2.063 256.040833 1.194 257.011169 1.179 257.023987 0.738 258.006958 0.843 258.01889 27.011999 260.034943 6.197 262.073914 14.026 264.053589 2.325 265.060852 14.514 265.072815 0.457 266.044342 0.786 266.06839 5.12 269.047211 0.726 270.018921 1.066 270.029816 1.766 271.026825 1.512 272.035339 2.944 273.017761 0.341 273.031158 3.328 273.039734 3.122 273.042511 4.136 274.026855 1.705 275.045105 0.562 275.058105 32.289001 279.076569 2.526 280.056396 0.654 280.084686 1.014 281.068848 2.896 282.019226 1.328 285.019135 1.84 286.014099 7.883 288.042999 2.198 289.060211 0.822 290.069275 1.413 293.018951 0.771 293.056244 14.839 297.042267 0.76 300.029907 20.636 301.037415 51.733002 307.07132 9.728 308.079193 8.008 316.037079 2.679 325.037292 4.982 328.024048 0.867 343.047424 100.0 361.057983 63.165001 388.045776 0.876 388.105774 55.601002 END IONS BEGIN IONS TITLE=CCMSLIB00010143430 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=MCE-DRUG NAME=VER-49009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1 INCHI=InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) INCHIAUX=HUNAOTXNHVALTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143430 SCANS=13706 40.116394 1.119 40.118477 1.26 43.121529 1.004 43.123901 1.04 62.96323 0.667 68.996918 84.813004 69.000977 1.459 69.003731 1.112 87.007561 1.184 98.096016 0.851 104.973732 1.405 119.049355 1.166 146.060059 1.365 147.043823 0.93 147.068375 0.672 160.038986 1.221 168.068619 1.286 173.522629 0.86 174.055191 1.755 175.063095 0.772 179.060501 0.72 181.076569 0.658 184.075806 1.899 185.071457 0.668 195.055435 0.771 196.063202 7.171 207.053345 0.74 208.063431 5.951 209.071274 6.654 211.086868 23.247999 212.070724 0.967 213.06633 0.991 219.054062 0.809 220.062729 0.718 221.070709 0.995 223.050705 4.57 224.05835 47.681 224.083054 1.573 225.066269 5.654 233.070236 0.653 236.058334 3.792 237.066177 11.626 238.051712 0.73 238.073944 21.629 239.08165 42.070999 240.08931 3.802 245.047592 6.22 246.031754 1.083 247.050583 1.205 248.05835 0.764 249.066666 0.856 250.050018 1.22 251.045822 1.893 251.081589 5.569 255.032166 1.315 256.040833 1.194 257.023987 0.738 258.019073 8.822 260.035095 6.197 262.074005 14.026 264.053741 2.325 265.061005 14.514 266.068329 5.12 269.047211 0.726 270.029358 1.766 271.026886 1.177 272.035767 2.944 273.039734 3.122 273.042542 4.136 274.027649 1.191 275.058136 24.419001 279.076691 2.526 280.056396 0.654 280.084686 1.014 281.069 2.896 282.019287 1.328 285.019287 1.84 286.014526 4.772 288.042999 2.198 289.060211 0.822 290.06955 1.413 293.018951 0.771 293.056335 14.839 297.042267 0.76 300.030029 20.636 301.037445 51.733002 307.07135 9.728 308.079193 8.008 316.037079 2.679 325.037323 4.982 328.024231 0.867 343.047363 100.0 361.057953 63.165001 388.045776 0.876 388.105774 55.601002 END IONS BEGIN IONS TITLE=CCMSLIB00010143431 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=MCE-DRUG NAME=VER-49009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1 INCHI=InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) INCHIAUX=HUNAOTXNHVALTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143431 SCANS=13707 62.96323 0.787 68.996918 100.0 69.000977 1.72 69.003731 1.311 87.007561 1.396 98.096016 1.003 104.973732 1.657 119.049355 1.375 146.060059 1.609 147.043823 1.097 147.068375 0.792 160.038986 1.44 168.068619 1.517 174.055191 2.069 175.063095 0.911 179.060501 0.848 181.076569 0.776 184.075806 2.239 185.071457 0.788 195.055435 0.909 196.063202 8.455 207.053345 0.872 208.063431 7.016 209.071274 7.846 211.086868 27.410999 212.070724 1.14 213.06633 1.169 219.054062 0.954 220.062729 0.846 221.070709 1.174 223.050705 5.388 224.058395 56.219002 225.066269 6.667 233.070236 0.77 236.058334 4.472 237.066177 13.708 238.051712 0.86 238.073975 25.502001 239.081863 49.604 240.08931 4.483 245.047592 7.334 246.031754 1.277 247.050583 1.421 248.05835 0.901 249.066666 1.009 250.050018 1.438 251.045822 2.231 251.081696 6.567 255.032166 1.55 256.040833 1.408 257.023987 0.871 258.019073 10.401 260.035339 7.306 262.074005 16.538 264.053741 2.741 265.061127 17.113001 266.068481 6.037 269.047211 0.856 270.029358 2.082 271.026886 1.388 272.035767 3.471 273.039734 3.681 274.027649 1.404 275.058319 7.549 279.076996 2.909 280.056396 0.771 280.084686 1.195 281.069 3.415 282.019287 1.566 285.019287 2.17 286.014526 5.626 288.042999 2.592 289.060211 0.97 290.06955 1.666 293.018951 0.909 293.056335 17.496 297.042267 0.896 300.030121 24.330999 301.037842 15.29 307.072144 3.785 308.07959 6.52 316.037231 3.158 325.038208 2.564 343.048004 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010143432 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=MCE-DRUG NAME=VER-49009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1 INCHI=InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) INCHIAUX=HUNAOTXNHVALTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143432 SCANS=13708 40.116413 0.981 40.118465 0.888 68.996956 9.181 224.057953 5.278 224.082764 1.573 238.073334 1.227 239.081406 38.842999 251.081055 1.158 260.034515 2.629 265.059601 1.317 266.068146 4.914 273.042542 4.136 275.058075 24.419001 279.076416 2.526 300.02887 1.343 301.037323 51.733002 307.071167 9.728 308.078918 8.008 316.036926 2.275 325.036926 4.982 328.024231 0.867 343.047241 100.0 361.057678 48.931999 388.105072 6.229 END IONS BEGIN IONS TITLE=CCMSLIB00010143433 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=MCE-DRUG NAME=VER-49009 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1 INCHI=InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) INCHIAUX=HUNAOTXNHVALTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143433 SCANS=13709 40.116375 1.771 40.118484 1.994 43.121529 1.59 43.123901 1.646 173.522629 1.361 224.083359 2.453 239.08165 7.061 275.058472 3.229 301.037659 13.122 307.070618 1.449 343.047638 75.302002 361.058167 100.0 388.045776 1.387 388.105865 88.024002 END IONS BEGIN IONS TITLE=CCMSLIB00010143434 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143434 SCANS=13710 42.033569 2.575 43.01786 0.96 44.046688 1.325 44.04921 57.681999 44.051556 4.377 44.677303 1.453 44.679855 2.425 55.017784 2.851 65.038483 1.579 67.017685 1.935 67.054092 0.705 68.996941 1.732 69.033356 4.089 70.064598 10.421 79.0177 2.158 81.033386 0.703 81.05687 0.786 83.049118 0.527 84.080292 0.894 91.054062 0.613 92.996956 0.56 93.033356 4.381 94.064804 0.831 95.049042 0.511 96.08017 5.834 97.028404 0.362 97.087936 1.067 99.007523 0.549 102.046227 0.997 103.054108 0.492 105.033203 0.37 107.04908 0.561 109.028282 0.526 114.090736 1.193 121.028198 0.491 131.048752 1.253 134.036163 0.484 137.015167 1.801 137.023254 0.979 138.994308 7.718 139.005569 0.472 141.018127 1.727 143.048874 0.529 146.036072 0.373 149.023102 0.458 149.699478 0.37 149.702362 0.4 149.705566 0.499 149.707718 0.335 149.710342 0.78 149.712326 1.2 149.716187 2.443 149.718719 1.438 149.72171 0.895 149.724594 0.529 149.727768 0.435 149.73056 0.422 152.06189 0.789 153.018005 5.184 159.043976 0.661 162.030945 1.263 162.994278 1.888 163.038025 1.225 165.018066 6.79 167.033768 0.46 171.028641 0.564 173.015182 0.487 173.518036 0.924 173.521866 0.93 173.524231 1.251 173.529297 0.918 177.018082 0.445 177.054352 2.186 178.025864 0.423 178.077713 0.467 179.033676 1.981 181.004852 0.976 183.028732 4.804 187.038849 1.797 189.018204 0.582 189.069778 0.401 190.02594 0.362 191.033356 1.08 205.04924 3.061 217.049362 1.206 230.080582 2.006 239.070145 0.405 252.03331 0.388 263.070007 0.564 273.031342 0.618 274.038757 0.307 277.026306 0.473 285.031311 2.049 289.026062 14.415 291.065216 0.373 297.031158 1.16 299.044922 0.865 299.047424 0.933 301.026154 14.876 302.033813 1.202 311.04657 0.748 313.026245 3.852 315.041718 12.996 323.046417 1.412 325.026459 0.463 326.033966 3.425 327.04184 1.606 329.057373 3.71 341.057129 40.368 353.057587 1.568 359.067657 32.037998 369.076416 0.856 384.099091 2.849 402.110046 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143435 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143435 SCANS=13711 42.033569 2.575 44.046688 1.325 44.04921 57.681999 44.051556 4.377 44.677303 1.453 44.679855 2.425 68.996834 0.756 70.064598 10.421 81.05687 0.786 84.080292 0.894 94.064804 0.831 96.08017 5.834 97.087936 1.067 114.090736 1.193 131.048584 1.253 138.994095 7.495 162.993546 0.874 163.038025 1.225 165.017838 2.552 173.518036 0.924 173.524597 1.251 173.529297 0.918 177.054199 2.186 179.033295 0.768 183.028229 0.864 187.038864 1.797 191.033356 1.08 205.049179 3.061 217.049362 1.206 230.080582 2.006 285.031311 2.049 289.026093 8.615 299.044922 0.865 299.048004 0.933 301.026398 7.774 302.033813 1.165 311.04657 0.748 313.026337 3.852 315.041748 10.857 323.046234 1.412 326.034088 3.425 327.04184 1.606 329.057465 3.71 341.057159 30.684999 353.057587 1.568 359.067719 32.037998 369.076416 0.856 384.099091 2.849 402.110046 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143436 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143436 SCANS=13712 42.033638 4.465 44.049263 100.0 44.05164 5.1 68.996834 1.311 70.064697 14.829 81.05687 1.363 94.064903 1.441 96.080338 10.114 97.088165 1.727 131.048584 2.173 138.994141 12.994 162.993546 1.515 163.038025 2.124 165.017838 4.425 173.518616 1.603 177.054199 3.79 179.033295 1.332 183.028229 1.497 187.038864 3.115 191.033356 1.872 205.049179 5.306 217.049362 2.09 230.080811 1.435 285.031311 3.552 289.026154 14.936 299.048004 1.618 301.026428 11.78 302.033813 2.02 313.02655 6.678 315.041809 15.425 323.047119 2.448 326.034241 5.938 327.041199 1.362 329.057587 5.928 341.057159 27.549999 359.068054 4.483 END IONS BEGIN IONS TITLE=CCMSLIB00010143437 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143437 SCANS=13713 44.049221 2.45 44.677303 1.453 44.679855 2.425 70.064697 0.989 173.524597 1.251 341.056976 1.117 359.067505 9.588 384.098785 1.242 402.110016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143438 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143438 SCANS=13714 42.033463 3.465 44.046688 2.881 44.049141 100.0 44.051502 9.522 70.064507 22.667999 84.080292 1.944 94.064697 1.602 96.079926 8.448 97.087715 2.321 114.090736 2.595 138.993896 3.35 173.517334 1.638 173.529297 1.997 230.08049 4.364 289.026001 17.875999 299.044922 1.882 301.026367 16.910999 311.04657 1.627 313.026062 5.77 315.041718 23.617001 323.044525 1.617 326.033569 1.921 327.042145 3.494 329.057343 8.07 341.057159 66.748001 353.057587 3.412 359.067749 69.691002 369.076416 1.863 384.099243 6.198 402.110474 6.605 END IONS BEGIN IONS TITLE=CCMSLIB00010143439 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143439 SCANS=13715 42.033638 4.465 44.049255 100.0 44.05164 5.1 44.052578 2.526 68.996834 1.311 70.064682 14.829 81.05687 1.363 94.064903 1.441 96.080338 10.114 97.088165 1.727 131.048584 2.173 138.994141 12.994 162.993546 1.515 163.038025 2.124 165.017838 4.425 173.518616 1.603 177.054199 3.79 179.033295 1.332 183.028229 1.497 187.038864 3.115 191.033356 1.872 205.049164 5.306 217.049362 2.09 230.080811 1.435 285.031311 3.552 289.026215 14.936 299.048004 1.618 301.026337 11.78 302.033813 2.02 313.02655 6.678 315.04184 15.425 323.047119 2.448 326.034241 5.938 327.041199 1.362 329.057587 5.928 341.057159 27.549999 359.068054 4.483 END IONS BEGIN IONS TITLE=CCMSLIB00010143440 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143440 SCANS=13716 44.049221 2.45 44.677303 1.453 44.679855 2.425 70.064697 0.989 341.056976 1.117 359.067535 9.588 384.098785 1.242 402.110016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143441 PEPMASS=402.11 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=MCE-DRUG NAME=riviciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](c2c(O)cc(O)c3c2oc(-c2ccccc2Cl)cc3=O)[C@@H]1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 INCHIAUX=QLUYMIVVAYRECT-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143441 SCANS=13717 42.033463 3.465 44.046688 2.881 44.049103 100.0 44.051502 9.522 44.05254 3.661 70.064461 22.667999 84.080292 1.944 94.064697 1.602 96.079926 8.448 97.087715 2.321 114.090736 2.595 138.993896 3.35 173.529297 1.997 230.08049 4.364 289.02594 17.875999 299.044922 1.882 301.026245 16.910999 311.04657 1.627 313.026062 5.77 315.041595 23.617001 323.044525 1.617 326.033569 1.921 327.042145 3.494 329.057343 8.07 341.057098 66.748001 353.057587 3.412 359.067688 69.691002 369.076416 1.863 384.099243 6.198 402.110474 6.605 END IONS BEGIN IONS TITLE=CCMSLIB00010143442 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143442 SCANS=13718 42.033852 0.667 44.013081 0.711 45.781483 0.486 45.783665 0.337 48.983955 0.28 51.004055 1.248 51.0229 0.649 57.013432 4.723 59.02906 0.471 62.015022 0.377 63.022816 2.925 64.018112 0.366 66.033768 0.19 72.983826 2.17 74.014938 0.451 75.003922 1.076 75.022835 0.134 75.994781 0.647 77.002075 0.251 77.019577 0.857 77.038414 0.271 81.013351 2.17 81.033394 0.401 82.944862 0.204 83.028992 8.612 83.031143 0.134 83.976021 0.164 84.983826 0.134 86.963158 0.135 87.022774 0.829 88.018066 1.472 89.025917 0.717 89.038445 2.448 90.033707 3.124 95.049004 0.95 96.036781 0.122 96.983849 3.383 97.044701 0.193 97.979111 0.209 98.999481 0.798 99.994766 0.202 101.019577 4.759 102.046227 1.454 103.054039 0.45 105.013367 0.226 105.044609 0.173 106.021149 0.174 106.028603 0.632 106.944893 0.344 107.028984 6.565 108.983841 2.16 109.979103 0.663 109.991631 0.222 112.978699 0.167 113.038414 0.596 114.994431 0.127 115.028969 1.994 116.036781 2.621 117.044617 3.822 118.052399 0.122 118.944916 0.497 119.060165 0.216 120.036964 0.195 121.979134 0.151 122.986847 0.224 122.999428 0.916 123.0606 0.234 123.994736 4.766 124.007301 0.458 124.989891 0.142 125.002533 5.372 125.019539 0.353 127.035194 35.084 127.040657 0.268 127.989723 0.16 130.944839 0.968 131.028992 0.739 132.03688 0.337 132.96048 2.015 133.039139 0.194 133.044647 43.833 133.046844 0.754 133.050583 0.391 134.047394 0.141 135.055191 0.297 136.978775 0.217 136.990036 0.195 137.974106 0.139 137.986603 0.876 138.027466 0.125 139.989807 0.121 142.005219 0.267 143.013077 0.404 143.023911 1.066 143.952698 0.806 144.007904 0.366 144.031631 0.551 145.03952 0.663 145.955765 0.449 147.971313 0.264 149.698959 0.125 149.711304 0.295 149.714035 0.282 149.716034 1.022 149.718811 0.24 149.721329 0.238 149.722855 0.208 150.981873 0.379 151.005646 4.834 151.035263 13.322 151.038849 0.151 151.9897 1.701 152.002258 0.123 152.009842 0.125 152.013458 8.431 152.043091 0.624 152.99733 0.163 153.021271 0.63 153.041412 0.171 153.043488 0.682 153.050888 100.0 153.058167 0.676 153.060287 0.289 153.079727 0.254 154.029114 0.111 157.955627 0.686 158.963562 0.265 159.971313 0.794 163.050201 0.172 165.981522 0.634 168.032135 0.353 170.077637 1.133 171.018921 1.288 171.94751 0.316 172.026871 0.362 172.955521 0.508 173.034576 3.553 173.519028 0.361 173.5242 0.629 173.526245 0.311 173.95076 0.59 179.000732 4.881 179.98468 0.388 180.008514 3.446 180.992218 0.197 182.023926 0.22 185.950882 1.379 185.974518 0.917 186.982376 32.355999 186.99202 0.202 187.966354 0.24 187.990097 0.262 188.998016 0.176 189.029404 2.436 190.037186 0.166 197.011169 4.074 200.950378 1.117 206.99556 1.654 208.003311 1.541 214.977463 1.335 215.961807 0.506 216.992935 0.56 226.014084 0.546 241.988159 0.142 242.972214 33.012001 259.998627 9.982 271.998871 2.616 412.042358 20.665001 429.068695 3.629 END IONS BEGIN IONS TITLE=CCMSLIB00010143443 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143443 SCANS=13719 45.781059 1.076 45.783665 0.746 115.029007 1.935 116.036766 0.702 123.0606 0.518 123.994789 3.57 127.035271 41.748001 133.044739 45.476002 143.024048 1.201 151.005722 6.96 151.03537 9.14 151.989899 3.765 152.01358 6.594 153.021362 1.1 153.050934 100.0 153.079727 0.562 157.955688 0.68 159.971191 0.782 170.077637 2.509 171.019028 2.85 172.027084 0.802 172.955643 0.734 173.03479 4.223 173.519028 0.799 173.524963 0.988 173.950836 1.306 179.00087 10.805 180.008591 7.626 185.95105 3.053 186.982544 51.301998 189.029495 5.393 197.011292 8.044 200.950439 2.473 206.995697 3.661 208.003403 2.725 214.977707 2.686 215.962082 1.121 216.993073 1.239 226.014313 1.208 242.972351 57.963001 259.998749 17.226 271.998901 5.79 412.042542 45.741001 429.068695 8.033 END IONS BEGIN IONS TITLE=CCMSLIB00010143444 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143444 SCANS=13720 115.029007 1.935 116.036766 0.702 123.0606 0.518 123.994789 3.57 127.035278 41.748001 133.044739 45.476002 143.024048 1.201 151.005722 6.96 151.03537 9.14 151.989899 3.765 152.01358 6.594 153.021362 1.1 153.050949 100.0 153.079727 0.562 157.955688 0.68 159.971191 0.782 171.019028 2.85 172.027084 0.802 172.955643 0.734 173.03479 4.223 173.52002 0.711 173.950836 1.306 179.00087 10.805 180.008591 7.626 185.95105 3.053 186.982544 51.301998 189.029495 5.393 197.011292 8.044 200.950439 2.473 206.995697 3.661 208.003403 2.725 214.977707 2.686 215.962082 1.121 216.993134 1.239 226.014313 1.208 242.972351 50.088001 259.998932 1.547 END IONS BEGIN IONS TITLE=CCMSLIB00010143445 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143445 SCANS=13721 45.781048 1.223 45.783646 0.79 127.03524 10.963 133.044449 0.956 153.050903 100.0 170.077698 2.85 173.524963 1.123 186.98262 0.796 216.992981 0.882 242.972351 65.860001 259.998779 19.573 271.998993 6.579 412.042572 51.972 429.06958 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010143446 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143446 SCANS=13722 45.781071 1.99 45.78368 1.664 127.035271 3.156 153.050888 32.403999 170.07753 3.17 173.518158 1.78 242.972504 14.543 259.998474 5.72 271.998718 6.587 412.04248 100.0 429.068604 17.909 END IONS BEGIN IONS TITLE=CCMSLIB00010143447 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143447 SCANS=13723 115.029007 1.935 116.036766 0.702 123.0606 0.518 123.994789 3.57 127.035286 41.748001 133.044754 45.476002 143.024048 1.201 151.005722 6.96 151.035385 9.14 151.989899 3.765 152.01358 6.594 153.021362 1.1 153.050949 100.0 153.079727 0.562 157.955688 0.68 159.971191 0.782 171.019028 2.85 172.027084 0.802 172.955643 0.734 173.03479 4.223 173.52002 0.711 173.950836 1.306 179.00087 10.805 180.008591 7.626 185.95105 3.053 186.982529 51.301998 189.029495 5.393 197.011292 8.044 200.950439 2.473 206.995697 3.661 208.003403 2.725 214.977707 2.686 215.962082 1.121 216.993134 1.239 226.014313 1.208 242.972305 50.088001 259.998932 1.547 END IONS BEGIN IONS TITLE=CCMSLIB00010143448 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143448 SCANS=13724 45.781048 1.223 45.783646 0.79 127.035278 10.963 133.044449 0.956 153.050934 100.0 170.077698 2.85 186.98262 0.796 216.992981 0.882 242.972382 65.860001 259.998779 19.573 271.999084 6.579 412.042572 51.972 429.06958 0.749 END IONS BEGIN IONS TITLE=CCMSLIB00010143449 PEPMASS=429.069 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=MCE-DRUG NAME=Uprosertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1 INCHIAUX=AXTAPYRUEKNRBA-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143449 SCANS=13725 45.781071 1.99 45.78368 1.664 127.035271 3.156 153.050888 32.403999 170.07753 3.17 242.972504 14.543 259.998474 5.72 271.998718 6.587 412.042419 100.0 429.068604 17.909 END IONS BEGIN IONS TITLE=CCMSLIB00010143450 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143450 SCANS=13726 40.502132 0.15 40.504299 0.271 41.026073 0.13 41.038635 0.272 42.033875 3.105 43.041702 0.151 44.049511 0.068 44.979397 8.009 45.987209 0.048 46.99501 0.14 48.990734 0.069 50.015137 0.092 51.022961 0.872 52.018208 0.03 52.030785 0.29 53.038593 1.975 54.033833 0.996 54.046391 0.074 55.041626 0.739 55.054199 1.071 57.987175 0.086 58.994946 1.54 59.990261 0.098 62.005886 0.08 62.999462 0.33 63.005955 0.059 65.038483 5.08 65.042267 0.091 65.044518 0.092 65.993378 0.231 66.046333 0.184 66.99678 0.071 67.041595 0.099 68.049431 1.19 68.979301 0.223 69.05722 0.544 69.987129 0.119 70.994919 6.539 70.997215 0.061 71.001747 0.059 72.002701 2.958 72.998108 0.03 73.010437 0.199 78.033791 0.285 79.02092 0.081 79.041611 0.333 80.049377 2.904 80.052185 0.034 81.016823 0.388 81.057213 0.144 82.020172 0.377 82.064972 0.207 84.002754 0.311 84.028282 0.108 84.998016 0.052 85.010597 6.568 85.012917 0.088 86.005768 0.097 86.018341 1.794 93.057236 0.033 94.994957 0.169 96.002762 0.268 96.044334 0.785 97.010574 1.259 98.005829 0.622 98.018227 0.102 99.026215 3.48 99.028313 0.028 100.021622 0.058 106.971855 0.086 112.013023 0.031 112.016594 0.133 112.021484 27.145 112.023796 0.417 112.026047 0.276 112.029045 0.197 112.035698 0.146 112.039452 0.117 113.016495 0.028 113.020638 0.029 113.023239 0.061 113.029259 51.460999 113.031403 0.115 113.033905 0.369 113.036942 0.615 113.040833 0.039 113.043503 0.534 113.047661 0.402 113.053085 0.198 113.058296 0.08 113.063614 0.076 116.016335 0.115 126.03154 0.088 126.034073 0.032 126.037125 15.47 126.039383 0.272 126.044296 0.068 126.058723 0.118 127.044975 0.224 135.002884 0.114 149.717148 0.057 161.963333 0.074 161.972824 0.212 161.981705 0.629 161.989151 0.459 162.013947 100.0 162.039047 0.593 162.0457 0.663 162.055542 0.259 162.063644 0.147 162.073273 0.098 END IONS BEGIN IONS TITLE=CCMSLIB00010143451 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143451 SCANS=13727 40.502132 0.15 40.504299 0.271 42.033798 0.691 44.979336 0.552 46.994946 0.088 48.990734 0.069 53.038544 0.214 54.03371 0.104 55.041569 0.721 55.054119 0.891 58.994892 1.462 62.999462 0.33 63.005955 0.059 65.038437 5.08 65.042267 0.091 65.044518 0.092 65.993378 0.231 66.046303 0.118 66.99678 0.071 68.04937 0.156 69.057167 0.306 70.994827 3.351 71.001747 0.059 72.002647 2.958 73.010437 0.199 79.02092 0.081 80.049301 2.349 81.016823 0.388 81.057114 0.098 82.020172 0.377 82.064888 0.2 84.002701 0.193 84.028282 0.108 85.010506 1.003 86.005714 0.097 86.018288 1.794 96.002701 0.137 96.044052 0.066 97.010529 0.61 98.005745 0.58 98.018127 0.102 99.026169 3.48 100.021622 0.058 106.971855 0.086 112.0215 12.632 112.029198 0.197 112.035698 0.146 112.039452 0.117 113.029243 51.460999 113.036987 0.615 113.043503 0.534 113.047661 0.402 113.053085 0.198 113.058296 0.08 113.063614 0.076 116.016335 0.115 126.037163 13.457 126.058723 0.118 127.044975 0.224 135.002884 0.114 149.717148 0.057 161.963333 0.074 161.972824 0.212 161.981705 0.629 161.989151 0.459 162.013947 100.0 162.039047 0.593 162.0457 0.663 162.055542 0.259 162.063644 0.147 162.073273 0.098 END IONS BEGIN IONS TITLE=CCMSLIB00010143452 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143452 SCANS=13728 40.502132 0.15 40.504299 0.271 65.038399 0.059 79.02092 0.081 81.016853 0.388 82.020157 0.377 84.028282 0.108 99.026154 0.223 112.022369 0.066 113.029297 4.765 113.03701 0.075 126.037178 6.453 135.003036 0.114 149.717422 0.057 161.963333 0.074 161.972824 0.212 161.981705 0.629 161.989151 0.459 162.013947 100.0 162.039047 0.593 162.0457 0.663 162.055542 0.259 162.063644 0.147 162.073273 0.098 END IONS BEGIN IONS TITLE=CCMSLIB00010143453 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143453 SCANS=13729 42.033798 1.342 44.979336 1.072 46.994946 0.171 48.990734 0.134 53.038544 0.416 54.03371 0.202 55.041569 1.401 55.054119 1.731 58.994892 2.841 62.999462 0.642 63.005955 0.115 65.038437 9.871 65.042267 0.177 65.044518 0.178 65.993378 0.448 66.046303 0.229 66.99678 0.138 68.04937 0.303 69.057167 0.594 70.994827 6.512 71.001747 0.115 72.002647 5.749 73.010437 0.388 80.049301 4.564 81.016762 0.321 81.057114 0.19 82.02021 0.319 82.064888 0.39 84.002701 0.376 85.010506 1.949 86.005714 0.189 86.018288 3.487 96.002701 0.266 96.044052 0.129 97.010529 1.185 98.005745 1.126 98.018127 0.199 99.026169 6.762 100.021622 0.114 106.971855 0.168 112.021492 24.546 112.029198 0.383 112.035698 0.283 112.039452 0.227 113.029243 100.0 113.036987 1.196 113.043503 1.038 113.047661 0.781 113.053085 0.384 113.058296 0.156 113.063614 0.148 116.016335 0.223 126.037163 26.149 126.058723 0.228 127.044975 0.436 135.002594 0.122 149.716888 0.112 162.014023 4.466 END IONS BEGIN IONS TITLE=CCMSLIB00010143454 PEPMASS=162.014 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=MCE-DRUG NAME=Clomethiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCCl)scn1 INCHI=InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 INCHIAUX=PCLITLDOTJTVDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143454 SCANS=13730 42.033806 1.263 44.979343 1.072 46.994965 0.171 48.990761 0.134 53.038555 0.416 54.033688 0.202 55.041576 1.401 55.054127 1.731 58.994904 2.841 62.99947 0.642 63.005955 0.115 65.038445 9.871 65.044624 0.178 65.99337 0.419 66.046341 0.216 68.049339 0.303 69.05719 0.594 70.994835 6.512 71.001747 0.115 72.002655 5.749 73.010437 0.388 80.049324 4.564 81.016762 0.308 81.057228 0.185 82.020233 0.319 82.064919 0.39 84.002739 0.376 85.010521 1.949 86.005737 0.189 86.018303 3.487 96.002731 0.266 96.044052 0.129 97.010536 1.185 98.005768 1.126 98.018127 0.196 99.026176 6.762 106.971611 0.168 112.021515 24.546 112.029343 0.379 112.035698 0.283 112.03949 0.227 113.029251 100.0 113.037048 1.196 113.043488 1.038 113.047531 0.781 113.053139 0.384 113.063614 0.148 116.016335 0.223 126.037178 26.149 126.058731 0.228 127.04493 0.436 135.002594 0.122 149.716888 0.112 162.014053 4.466 END IONS BEGIN IONS TITLE=CCMSLIB00010143455 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2cc3c(cc2nc1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143455 SCANS=13731 42.017155 0.064 42.033707 1.115 42.268604 0.049 44.049351 24.014999 44.051659 1.371 44.053921 0.221 50.015125 0.211 51.022964 0.224 53.027737 0.193 53.030964 0.237 62.015099 0.788 63.022919 1.389 64.030731 0.071 65.038551 0.585 74.015068 0.478 75.022911 0.236 76.030701 0.349 77.038559 0.15 86.015053 0.244 87.022896 0.49 88.018173 0.094 88.030724 1.471 89.038536 0.855 90.033806 0.054 90.046356 0.603 91.054192 0.432 95.049095 0.311 98.015045 0.227 99.022881 0.082 100.030754 0.107 101.038559 0.067 102.046356 0.1 103.054199 0.111 105.044579 0.058 113.038551 1.762 114.033806 0.291 114.046379 5.298 114.048386 0.069 115.041603 0.284 115.054184 7.062 115.056206 0.102 116.049423 0.621 117.033455 0.073 117.05722 0.145 117.069939 0.048 118.041298 0.211 118.052467 0.072 119.04911 0.257 119.060326 0.117 125.038635 0.069 126.046387 4.4 126.048615 0.049 127.04155 0.091 127.054192 0.354 128.049423 1.358 128.061981 0.741 129.044662 0.316 129.05722 0.071 129.069794 0.291 130.065063 0.08 131.049133 0.1 132.056946 4.4 132.059158 0.059 133.064774 0.722 138.046371 0.051 139.05423 0.417 140.049454 2.742 140.062012 0.118 141.057281 3.195 141.069839 1.567 142.052521 0.398 142.065125 1.011 143.060333 0.6 145.064758 1.343 146.060028 0.43 147.08046 0.21 149.70369 0.069 149.708176 0.039 149.713058 0.107 149.715622 0.166 149.719025 0.112 149.727402 0.073 152.0495 0.069 153.057266 0.548 154.065079 0.766 155.060303 0.897 155.073029 0.216 156.080841 0.468 157.07605 0.168 159.080505 1.434 161.071121 0.174 164.049515 0.119 166.065292 0.317 167.060471 0.967 167.073105 0.682 168.057343 0.103 168.060822 0.163 168.068268 26.32 168.076874 0.122 168.080826 2.695 169.042282 0.122 169.065063 0.078 169.069443 0.122 169.076096 23.027 169.084595 0.145 169.089447 0.051 169.093109 0.114 170.060074 0.163 170.084 0.439 171.091843 1.118 173.522812 0.074 173.525345 0.098 179.060501 0.341 180.068329 5.481 181.076111 4.127 182.084 1.594 183.082169 0.087 183.091782 16.783001 183.101288 0.139 191.060211 0.047 192.068207 0.229 193.076187 0.429 194.084106 0.792 195.091858 7.565 212.070175 0.491 212.0802 0.393 212.095108 0.104 212.118225 100.0 212.136169 1.834 212.155121 0.64 212.166077 0.808 212.179688 0.291 212.193207 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010143456 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2cc3c(cc2nc1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143456 SCANS=13732 42.033707 1.115 44.049351 24.014999 44.051659 1.371 44.053921 0.221 53.027737 0.193 53.030964 0.237 115.054062 0.765 119.060326 0.117 126.046494 0.275 128.061966 0.121 129.069778 0.211 141.069824 1.567 142.065063 0.334 143.060333 0.442 145.064774 0.176 147.08046 0.21 153.057281 0.341 154.06517 0.3 155.060226 0.202 155.073425 0.123 156.080872 0.468 157.07608 0.168 159.080551 1.434 161.07132 0.174 166.065765 0.209 167.060257 0.197 167.073349 0.388 168.068298 12.02 168.081299 1.491 169.042282 0.122 169.076157 17.437 169.093109 0.114 170.084106 0.439 171.091888 1.118 173.52597 0.098 179.060715 0.218 180.068527 3.27 181.076324 1.656 182.084183 1.089 183.091934 11.906 193.076324 0.414 194.084305 0.527 195.09201 5.089 212.070175 0.491 212.0802 0.393 212.095108 0.104 212.118225 100.0 212.136169 1.834 212.155121 0.64 212.166077 0.808 212.179688 0.291 212.193207 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010143457 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2cc3c(cc2nc1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143457 SCANS=13733 42.033707 4.645 44.049339 100.0 44.051659 5.708 44.053921 0.92 115.054062 3.186 119.060326 0.486 126.046494 1.144 128.061966 0.503 129.069778 0.879 141.069824 6.524 142.065063 1.39 143.060333 1.842 145.064774 0.731 147.08046 0.876 153.057281 1.422 154.06517 1.251 155.060226 0.841 155.073425 0.511 156.080872 1.949 157.07608 0.7 159.080551 5.971 161.07132 0.725 166.065765 0.869 167.060257 0.819 167.073349 1.617 168.068298 50.053001 168.081299 6.208 169.042282 0.509 169.076172 72.608002 170.084106 1.83 171.091888 4.654 173.52597 0.407 179.060715 0.908 180.068527 13.614 181.076355 6.895 182.084183 4.536 183.091965 49.577 193.076324 1.723 194.084305 2.193 195.092026 21.188999 212.095108 0.434 212.118774 11.665 END IONS BEGIN IONS TITLE=CCMSLIB00010143458 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2cc3c(cc2nc1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143458 SCANS=13734 44.049492 1.412 53.027737 0.193 53.030964 0.237 169.076019 4.135 169.093109 0.114 181.075821 0.117 183.091736 1.544 195.091782 0.402 212.070175 0.491 212.0802 0.393 212.11821 100.0 212.136169 1.834 212.155121 0.64 212.166077 0.808 212.179688 0.291 212.193207 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010143459 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1nc2cc3c(cc2nc1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143459 SCANS=13735 42.033634 4.699 44.049267 100.0 44.051655 5.89 44.052628 3.169 44.05394 0.911 115.054001 3.244 126.046326 0.876 128.062027 0.418 129.069824 0.869 141.069763 6.733 142.065063 1.434 143.060318 1.861 145.064743 0.422 147.080444 0.833 153.057297 1.444 154.065018 1.224 155.060226 0.782 155.073318 0.467 156.080856 2.012 157.075851 0.722 159.08049 5.948 161.071121 0.716 166.065536 0.897 167.060211 0.845 167.073395 1.669 168.068283 51.182999 168.08136 6.407 169.042282 0.525 169.076172 74.928001 170.084 1.889 171.091888 4.712 173.52597 0.42 179.060837 0.937 180.068512 13.697 181.076324 6.911 182.084213 4.425 183.09198 51.16 193.076263 1.778 194.084412 2.079 195.092056 21.865999 212.118851 12.038 END IONS BEGIN IONS TITLE=CCMSLIB00010143460 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143460 SCANS=13736 42.033772 0.513 56.049381 3.711 57.013504 1.774 59.029144 0.208 63.022907 1.623 70.064919 0.687 74.015076 0.513 75.022896 0.41 79.020706 0.451 81.013466 0.885 82.064919 0.543 83.029114 4.734 84.080612 12.751 86.015053 0.269 87.022888 1.869 89.038559 0.384 94.021278 0.252 98.01506 0.943 99.02285 0.422 105.013405 0.334 107.029114 4.045 108.036919 0.227 110.015083 0.332 111.022858 0.846 113.038536 1.127 114.03373 0.24 115.054237 0.248 119.999451 0.201 120.036972 0.326 122.015053 0.617 123.022888 0.754 124.018074 0.203 129.013412 0.22 131.029114 0.579 131.999359 0.209 132.024384 0.654 132.036896 0.447 133.007309 0.261 133.032166 0.18 133.044785 21.658001 133.04715 0.224 134.015106 0.292 134.040024 1.269 137.038589 0.573 138.033752 0.272 139.054169 0.347 140.0495 0.753 144.036972 0.805 146.040039 0.219 149.038559 0.378 149.701874 0.288 149.709732 0.192 149.712677 0.36 149.716309 0.775 149.71904 0.598 149.727798 0.29 150.046448 1.283 151.054214 0.179 152.050262 0.289 155.029068 0.611 157.04483 1.277 158.040085 1.44 159.047943 0.928 160.040695 0.364 160.043152 0.224 160.055725 20.382999 161.038605 1.724 161.051071 1.038 162.033859 0.313 162.046402 0.707 163.041702 0.502 163.054321 2.419 164.049606 2.416 164.061996 0.324 165.057373 0.218 165.069962 1.51 166.065125 0.274 167.029236 0.268 168.037064 2.824 169.044937 0.349 169.06488 1.061 170.040222 0.182 170.052704 6.816 170.059982 0.243 171.048019 0.331 171.060501 0.714 172.055756 0.441 173.050995 0.219 173.522217 0.411 173.522903 0.383 173.524933 0.543 173.52803 0.451 174.046494 0.501 175.041763 0.853 176.049576 0.219 176.061981 0.177 177.045685 0.25 177.057404 1.048 178.065186 0.736 179.029266 1.298 179.060379 0.391 180.037064 1.0 181.044861 3.902 181.052078 0.171 182.0401 1.26 182.052795 0.614 183.048019 0.376 183.060577 0.745 184.055801 1.348 184.068817 0.192 185.050964 0.316 185.063751 2.624 185.076233 1.032 186.033951 0.403 186.058716 0.234 186.071548 1.067 187.03006 0.733 187.04187 0.389 187.055267 0.772 187.066742 0.585 188.05043 15.266 188.061798 1.001 188.087051 0.34 189.045807 1.546 189.057449 0.752 190.065201 2.193 191.060486 0.312 191.073029 1.033 192.068359 0.228 192.080933 0.267 193.032333 0.308 194.052689 0.392 194.060181 0.588 195.047989 1.246 196.055786 2.654 196.068237 0.233 197.05098 1.108 197.063583 3.133 198.071457 7.009 199.041855 0.233 199.06691 0.241 199.079468 2.747 200.087234 1.273 201.057434 0.265 202.052414 0.22 202.066818 0.96 203.06044 0.533 204.080795 0.18 205.076111 0.191 206.040222 1.149 207.04805 0.541 207.060547 0.286 208.055847 5.611 209.051041 0.38 209.063736 2.096 210.058929 1.99 210.071671 2.721 211.066772 1.799 211.079453 3.443 212.050613 0.353 212.062027 0.214 212.074646 0.479 212.087189 7.852 213.05957 0.286 213.08313 0.556 214.066559 0.472 214.103027 3.144 215.061661 0.735 215.074188 0.4 216.057053 4.492 216.068634 0.182 216.08223 1.633 222.058807 0.268 222.071899 0.215 223.067001 1.849 224.074768 1.838 225.058502 0.343 225.082535 0.846 226.053909 0.217 226.066574 3.874 226.090286 0.364 226.103226 1.194 227.061813 0.237 227.074463 0.166 227.098175 1.375 228.082245 1.332 229.05368 0.353 229.077713 0.819 230.097885 3.665 234.058914 0.207 235.066895 0.269 236.074631 0.407 236.088272 0.398 237.082657 2.605 238.066589 2.648 238.077713 0.394 238.09024 0.295 239.06192 6.357 239.073456 1.392 239.085312 0.415 239.098236 1.122 240.057083 0.499 240.07048 1.721 240.081543 5.892 240.093094 0.155 241.064636 0.318 241.077209 0.76 241.111664 0.289 242.085068 0.16 242.098022 1.367 243.093094 0.424 252.080658 0.367 253.077591 5.129 254.072754 0.693 254.098938 1.818 255.080368 0.506 255.09256 3.602 256.089294 0.616 265.077515 1.022 266.072601 0.285 266.085541 0.2 267.080353 0.713 267.084686 1.843 269.108551 0.43 269.119995 0.317 270.104004 8.697 270.116791 0.385 282.104065 8.842 299.050537 0.588 299.068512 0.409 299.130432 100.0 299.210419 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010143461 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143461 SCANS=13737 42.033772 0.513 56.049381 3.711 70.064919 0.687 79.020706 0.451 82.064919 0.543 84.080612 12.751 133.044754 8.492 160.040695 0.364 160.055771 9.567 161.051285 0.587 173.520905 0.411 173.524933 0.543 173.52803 0.451 185.064026 2.624 186.07164 1.067 187.029556 0.363 187.06694 0.394 188.050842 5.155 189.046249 0.636 197.064026 0.379 198.071655 3.342 199.079529 2.747 200.08725 1.273 202.067032 0.96 209.064301 0.491 210.072006 1.732 211.079651 3.443 212.050507 0.353 212.087372 3.004 213.060471 0.286 213.083817 0.556 214.066879 0.472 214.103027 3.144 215.061859 0.735 216.057068 4.492 216.082214 1.633 223.067734 0.643 224.074997 1.529 225.082581 0.846 226.066696 3.874 226.103363 1.194 227.098206 1.375 228.082245 1.332 229.07785 0.819 230.098862 0.376 236.088272 0.398 237.082855 2.605 238.066772 1.881 238.09024 0.295 239.064087 1.258 239.073044 1.392 239.09845 1.122 240.071503 1.721 240.081421 5.892 241.076828 0.76 241.111664 0.289 242.098022 1.367 243.093094 0.424 252.080658 0.367 253.07785 5.129 254.072723 0.693 254.098938 1.818 255.092514 3.602 256.089294 0.616 265.077545 1.022 267.084686 1.843 270.104218 5.603 282.104248 5.51 299.050537 0.588 299.068512 0.409 299.130432 100.0 299.210419 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010143462 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143462 SCANS=13738 42.033772 4.603 56.049313 33.300999 70.064926 4.918 82.06488 4.869 84.080528 100.0 133.044754 76.205002 160.040695 3.27 160.055847 85.852997 161.051285 5.27 173.52002 3.691 185.064102 23.547001 186.071899 9.577 187.029556 3.256 187.06694 3.533 188.051056 38.566002 189.04631 5.704 197.064026 3.4 198.071732 29.988001 199.079636 24.653999 200.087402 11.423 202.067093 8.614 209.064301 4.406 210.072037 15.545 211.079727 30.898001 212.050507 3.169 212.08754 26.958 213.083817 4.99 214.066879 4.236 214.103577 12.039 215.061905 5.033 216.05719 7.899 216.082626 14.656 223.067734 5.765 224.07547 13.719 225.083145 7.588 226.067123 26.812 226.103546 7.941 227.098434 12.339 228.082504 6.587 229.077469 3.062 230.098557 3.376 237.083252 21.155001 238.067047 16.878 239.064087 11.293 240.071503 15.439 241.076401 4.741 253.078125 33.423 254.073593 4.179 254.099899 4.747 255.092941 12.38 265.078339 4.712 267.082886 7.385 270.105316 9.546 282.105072 5.58 299.131927 4.466 END IONS BEGIN IONS TITLE=CCMSLIB00010143463 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143463 SCANS=13739 79.020706 0.451 84.080505 1.028 173.524933 0.543 216.056549 0.55 240.081421 0.774 270.10321 0.384 282.103424 0.515 299.050537 0.588 299.068512 0.409 299.130402 100.0 299.210419 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010143464 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143464 SCANS=13740 56.049461 24.268 70.064919 5.0 82.064987 2.343 84.080688 92.877998 133.044724 12.993 160.05571 65.874001 173.521942 2.519 173.52803 3.287 185.063614 3.279 186.070724 2.218 188.050674 37.546001 189.046173 3.66 198.071335 5.168 199.079239 7.237 200.087036 6.545 202.066956 4.865 210.071838 2.06 211.079422 9.025 212.087128 15.703 213.060471 2.083 214.102798 22.902 215.061829 5.351 216.057098 32.720001 216.081131 4.573 224.074448 9.395 225.08107 2.272 226.066376 28.219999 226.103226 8.697 227.097931 8.886 228.082092 9.699 229.078018 5.963 230.099243 2.262 236.088272 2.897 237.082504 18.975 238.066238 7.036 238.09024 2.146 239.073044 10.137 239.09845 8.172 240.081421 42.918999 241.077118 5.538 241.111664 2.108 242.098022 9.956 243.093094 3.087 252.080658 2.676 253.077652 37.360001 254.072144 5.046 254.098663 13.242 255.092346 26.24 256.089294 4.484 265.077148 7.441 267.08548 13.426 270.104065 40.811001 282.104218 40.134998 299.130554 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143465 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143465 SCANS=13741 42.033772 4.603 56.049313 33.300999 70.064926 4.918 82.06488 4.869 84.080536 100.0 133.0448 76.205002 160.040695 3.27 160.055862 85.852997 161.051285 5.27 185.064102 23.547001 186.071899 9.577 187.029556 3.256 187.06694 3.533 188.051056 38.566002 189.04631 5.704 197.064026 3.4 198.071732 29.988001 199.079636 24.653999 200.087402 11.423 202.067093 8.614 209.064301 4.406 210.072037 15.545 211.079727 30.898001 212.050507 3.169 212.08754 26.958 213.083817 4.99 214.066879 4.236 214.103577 12.039 215.061905 5.033 216.05719 7.899 216.082626 14.656 223.067734 5.765 224.07547 13.719 225.083145 7.588 226.067123 26.812 226.103546 7.941 227.098434 12.339 228.082504 6.587 229.077469 3.062 230.098557 3.376 237.083252 21.155001 238.067047 16.878 239.064087 11.293 240.071503 15.439 241.076401 4.741 253.078125 33.423 254.073593 4.179 254.099899 4.747 255.092941 12.38 265.078339 4.712 267.082886 7.385 270.105316 9.546 282.105072 5.58 299.131927 4.466 END IONS BEGIN IONS TITLE=CCMSLIB00010143466 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143466 SCANS=13742 79.020706 0.451 84.080505 1.028 216.056549 0.55 240.081421 0.774 270.10321 0.384 282.103424 0.515 299.050537 0.588 299.068512 0.409 299.130402 100.0 299.210419 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010143467 PEPMASS=299.13 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=MCE-DRUG NAME=Pamiparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 INCHIAUX=DENYZIUJOTUUNY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143467 SCANS=13743 56.049461 24.268 70.064919 5.0 82.064987 2.343 84.080696 92.877998 133.044724 12.993 160.055695 65.874001 173.521942 2.519 185.063614 3.279 186.070724 2.218 188.050674 37.546001 189.046173 3.66 198.071335 5.168 199.079239 7.237 200.087036 6.545 202.066956 4.865 210.071838 2.06 211.079422 9.025 212.087128 15.703 213.060471 2.083 214.102798 22.902 215.061829 5.351 216.057098 32.720001 216.081131 4.573 224.074448 9.395 225.08107 2.272 226.066376 28.219999 226.103226 8.697 227.097931 8.886 228.082092 9.699 229.078018 5.963 230.099243 2.262 236.088272 2.897 237.082504 18.975 238.066238 7.036 238.09024 2.146 239.073044 10.137 239.09845 8.172 240.081406 42.918999 241.077118 5.538 241.111664 2.108 242.098022 9.956 243.093094 3.087 252.080658 2.676 253.077652 37.360001 254.072144 5.046 254.098663 13.242 255.092346 26.24 256.089294 4.484 265.077148 7.441 267.08548 13.426 270.104065 40.811001 282.104218 40.134998 299.130524 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143468 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143468 SCANS=13744 53.002197 0.855 63.022903 1.773 64.01815 1.915 75.022903 0.85 76.01812 4.328 77.002136 13.12 85.007217 1.48 88.01812 10.426 90.033745 0.836 99.0103 6.743 100.01812 68.972 102.033783 2.467 104.012993 5.116 111.010292 1.214 112.018112 25.900999 113.013313 0.885 114.033699 0.593 118.028679 39.879002 127.028984 24.375 129.044678 4.101 130.028732 3.002 130.039886 0.871 139.025848 0.653 139.029022 15.595 140.013031 2.2 143.023911 0.84 145.03952 1.763 149.701324 0.642 149.709274 1.322 149.713974 1.51 149.716324 3.74 149.718292 0.835 149.723404 1.468 149.730576 0.823 157.039581 3.828 158.023621 2.857 167.024033 9.548 168.008041 11.72 173.521393 0.669 173.52327 1.721 173.524811 1.929 185.034531 4.893 186.0186 1.05 195.018951 10.074 196.002945 27.493999 196.01413 2.005 213.029602 12.221 214.013641 72.426003 214.02327 0.708 223.013947 100.0 232.024429 18.941999 239.008987 0.912 241.024536 64.528 257.019409 1.664 259.035004 4.459 267.004089 6.867 269.019073 5.165 285.014587 10.178 303.024933 4.55 313.009918 2.955 331.019653 31.058001 END IONS BEGIN IONS TITLE=CCMSLIB00010143469 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143469 SCANS=13745 127.0289 4.929 139.029129 3.93 167.02417 5.989 168.008133 3.346 173.525589 3.676 195.019196 15.426 196.003342 6.095 213.029739 14.597 214.013916 100.0 223.014282 56.521 232.024536 36.084999 241.024704 86.792999 257.019409 3.17 259.035004 8.494 267.004578 6.405 269.019073 9.838 285.014557 19.389999 303.024933 8.668 313.009918 5.629 331.019653 59.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010143470 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143470 SCANS=13746 127.0289 4.929 139.029129 3.93 167.02417 5.989 168.008133 3.346 195.019165 15.426 196.003342 6.095 213.02977 14.597 214.013916 100.0 223.014359 28.041 232.024567 36.084999 241.024841 40.905998 259.034943 5.199 END IONS BEGIN IONS TITLE=CCMSLIB00010143471 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143471 SCANS=13747 173.526154 6.213 241.023148 10.946 269.019073 16.629 285.013855 14.961 303.024597 14.651 313.009918 9.514 331.019653 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143472 PEPMASS=331.02 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=MCE-DRUG NAME=pyrroloquinoline quinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1nc2c(c(C(=O)O)c1)-c1c(cc(C(=O)O)[nH]1)C(=O)C2=O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143472 SCANS=13748 173.524826 3.074 195.019348 4.384 213.029709 10.624 214.013885 31.356001 223.014236 65.122002 232.024445 10.549 241.024765 100.0 257.019409 3.653 259.035065 9.787 267.004578 7.38 285.014893 22.34 303.025513 5.901 END IONS BEGIN IONS TITLE=CCMSLIB00010143473 PEPMASS=350.127 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=MCE-DRUG NAME=Azasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143473 SCANS=13749 41.038624 1.334 42.033844 3.1 44.049423 0.834 50.015121 0.349 51.022953 6.134 52.03075 0.28 53.002224 1.07 53.038586 3.755 54.033783 3.01 55.054138 7.753 56.049366 8.199 63.022942 1.009 65.038567 1.749 66.046379 0.661 67.041603 2.52 67.0541 2.114 68.049286 8.544 69.057076 2.962 69.069672 1.294 70.06514 0.189 72.983948 2.454 74.015076 3.129 75.022903 18.055 75.994858 0.933 76.030731 0.387 77.038521 2.09 78.033768 0.226 78.046417 0.545 79.041595 0.346 79.054077 6.823 80.049423 7.756 81.033508 0.545 81.057228 3.487 81.069664 20.25 81.077888 0.361 82.064957 24.365999 82.070763 0.423 82.073517 0.538 84.080406 0.533 84.98394 1.506 86.999664 0.266 90.033836 3.689 91.041679 1.582 91.054131 4.34 92.049423 0.715 93.057266 3.745 93.069771 6.153 94.065086 10.402 95.049095 6.522 95.072876 7.505 96.04435 0.615 96.080574 1.59 98.997482 0.196 98.999619 63.062 99.003105 0.59 101.015228 0.201 104.049469 5.321 105.044724 0.511 105.05732 5.242 106.065002 0.182 108.044456 0.237 108.080681 14.518 109.028404 0.362 110.059967 0.247 110.091843 0.465 110.096336 100.0 110.099876 1.256 110.102303 0.325 110.10434 0.525 110.109772 0.674 110.999611 5.888 112.007408 0.264 112.978951 0.983 113.015266 1.102 118.028839 0.258 119.03656 0.276 125.002708 0.416 125.986748 0.376 126.010536 5.949 126.994507 3.085 128.106827 1.897 129.010178 1.727 132.044449 0.873 133.052261 2.225 138.994522 28.096001 138.997086 0.232 139.000763 0.176 139.005783 1.761 140.026169 7.678 140.973831 1.783 142.005615 0.232 144.021286 0.273 145.005157 0.555 149.712738 0.334 149.7173 0.591 150.054871 0.288 152.026428 0.193 152.997833 0.424 154.005417 21.834 154.008255 0.311 157.005051 0.31 158.984467 0.241 159.05542 0.423 160.039398 0.389 161.047195 0.463 166.005875 0.176 168.021194 7.594 172.016068 27.347 173.523895 0.535 173.526352 0.492 178.050171 0.306 179.057922 1.56 182.000519 0.669 185.000137 0.696 186.031754 3.805 188.05806 0.332 196.016083 2.541 210.032318 0.829 214.026733 1.183 223.027344 0.657 224.0112 44.462002 224.024124 0.279 241.03801 0.834 350.126434 58.245998 END IONS BEGIN IONS TITLE=CCMSLIB00010143474 PEPMASS=350.127 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=MCE-DRUG NAME=Azasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143474 SCANS=13750 41.038486 0.842 42.033718 5.322 44.049351 1.432 53.038387 1.569 54.03363 3.357 55.054035 13.31 56.049278 14.077 65.03849 0.827 67.041389 1.059 67.05397 3.629 68.049187 14.669 69.057022 5.085 69.069603 2.222 77.038231 0.869 79.05394 11.714 80.049187 2.303 81.057037 2.257 81.069595 34.765999 81.077888 0.621 82.064835 41.833 82.070763 0.727 82.073517 0.924 84.080406 0.916 91.053917 4.881 93.069603 8.627 94.064888 1.932 95.048859 2.274 95.072678 5.451 96.080528 2.73 108.080544 5.933 110.096169 78.502998 110.10434 0.901 110.109772 1.157 128.106827 3.257 138.994431 3.335 140.026108 0.929 154.005325 2.09 168.021011 2.332 172.016022 3.965 173.522827 0.91 173.526352 0.845 179.057953 1.182 186.031738 2.643 196.016006 1.669 210.032318 1.423 214.026749 1.12 223.027405 1.128 224.011276 76.334 241.03801 1.432 350.126434 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143475 PEPMASS=350.127 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=MCE-DRUG NAME=Azasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143475 SCANS=13751 41.038486 1.073 42.033718 6.779 44.049351 1.824 53.038387 1.999 54.03363 4.276 55.054035 16.955 56.049278 17.931999 65.03849 1.053 67.041389 1.349 67.05397 4.623 68.049187 18.686001 69.057022 6.478 69.069603 2.831 77.038231 1.107 79.05394 14.922 80.049187 2.934 81.057037 2.875 81.069595 44.285999 81.077888 0.791 82.064835 53.289001 82.070763 0.925 82.073517 1.176 84.080406 1.167 91.053917 6.218 93.069603 10.99 94.064888 2.461 95.048859 2.897 95.072678 6.944 96.080528 3.477 108.080544 7.558 110.096184 100.0 110.10434 1.148 110.109772 1.473 128.106827 4.149 138.994431 4.248 140.026108 1.183 154.005325 2.662 168.021011 2.971 172.016022 5.051 173.522903 1.159 173.526352 1.077 179.057953 1.505 186.031738 3.366 196.016006 2.126 210.032318 1.813 214.026749 1.426 223.027405 1.437 224.011276 97.237999 241.03801 1.824 350.127686 5.433 END IONS BEGIN IONS TITLE=CCMSLIB00010143476 PEPMASS=350.127 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=MCE-DRUG NAME=Azasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143476 SCANS=13752 110.095924 2.412 173.522751 0.773 350.126373 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143477 PEPMASS=350.127 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=MCE-DRUG NAME=Azasetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143477 SCANS=13753 41.038486 1.073 42.033718 6.779 44.049351 1.824 53.038372 1.704 54.03363 4.276 55.054035 16.955 56.049267 17.931999 65.038414 1.053 67.041374 1.349 67.053963 4.372 68.049187 18.686001 69.057022 6.478 69.069626 2.831 77.038261 1.107 79.053925 14.922 80.049179 2.934 81.057022 2.875 81.06958 44.285999 82.064819 53.289001 82.070778 0.925 82.073502 1.13 84.080544 1.167 91.053917 6.218 93.069595 10.99 94.064888 2.461 95.048843 2.897 95.072647 6.944 96.080513 3.477 108.080528 7.558 110.096169 100.0 110.104347 1.148 128.106842 4.149 138.9944 3.789 140.026093 1.043 154.005341 2.662 168.020981 2.902 172.016037 5.051 173.526352 1.077 179.057953 1.505 186.031799 3.366 196.016022 2.126 210.032257 1.726 214.026566 1.393 223.027176 1.437 224.011261 92.57 241.038025 1.824 350.127838 3.974 END IONS BEGIN IONS TITLE=CCMSLIB00010143478 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143478 SCANS=13754 40.030819 0.098 41.038631 0.469 41.272884 0.203 42.03389 0.428 43.017906 0.558 43.041725 0.093 44.04953 0.383 45.033573 0.194 50.015156 1.373 51.022964 46.605 52.030785 1.169 53.038616 4.405 54.01004 0.108 54.033848 0.131 54.046444 0.278 55.017879 6.579 55.054256 0.316 57.033546 0.239 57.057278 0.263 58.065098 9.152 61.007294 0.185 62.015091 1.598 63.022919 10.257 64.030739 2.955 65.038574 25.812 66.046379 0.295 67.054214 0.447 68.049423 0.865 69.069862 0.361 70.065086 0.089 71.072899 0.08 74.015053 0.428 75.022903 0.623 76.030746 0.797 77.035904 0.136 77.038551 32.450001 77.040833 0.333 78.046402 8.453 79.017784 0.108 79.054199 14.424 79.056435 0.359 80.049416 3.553 80.06205 0.089 81.033478 0.804 81.057266 1.806 81.069862 0.49 82.065079 0.134 84.080704 2.109 87.022865 0.217 89.038544 19.108 89.041046 0.333 90.046371 17.091 90.048912 0.22 91.050789 0.113 91.054214 38.766998 91.056824 0.521 92.025642 1.335 92.062035 1.167 93.03347 0.239 93.069878 1.904 94.041306 0.534 94.065102 2.698 95.045525 0.125 95.049118 26.617001 95.05204 0.534 95.072937 0.693 95.085495 0.216 96.056969 0.227 96.080734 4.594 97.088623 0.103 98.015106 0.238 100.030701 0.108 102.046394 2.679 103.054222 14.93 103.057793 0.122 104.062096 10.34 105.033501 10.717 105.035484 0.219 105.044716 4.877 105.05732 0.082 105.064598 0.22 105.066765 0.746 105.069939 62.348999 105.072021 0.088 105.07428 0.146 106.041313 0.208 106.065178 0.136 107.044739 0.208 107.049118 65.098 107.052307 0.756 107.054649 0.204 107.072906 0.303 107.085457 0.224 108.056931 0.309 108.08075 1.26 109.064812 0.257 109.088554 0.314 110.096382 1.175 115.054253 0.478 116.062096 0.117 117.033463 0.092 117.069862 0.541 118.041298 13.297 118.065086 0.149 119.049156 13.812 119.051277 0.106 119.054123 0.106 120.056946 3.174 121.028435 0.117 121.062218 0.091 121.064789 7.539 122.015076 0.28 122.03627 0.244 122.072624 2.044 122.096321 1.944 123.022835 0.134 123.044044 0.344 123.080414 0.326 123.104195 0.198 124.051857 0.336 126.046333 0.202 128.062027 0.18 129.069885 0.302 131.049149 1.548 132.044418 0.265 132.057007 0.603 133.028442 3.88 133.052185 0.206 133.058838 0.171 133.064789 30.094999 133.070709 0.207 133.076035 0.11 134.036209 0.188 134.06662 0.289 134.072617 46.243 134.078598 0.354 134.08197 0.091 135.032608 0.128 135.037903 0.393 135.044022 100.0 135.046783 0.271 135.050064 0.977 135.053528 0.19 135.080399 2.919 136.051895 2.446 137.059723 1.187 137.095978 0.167 138.06752 1.015 139.054337 0.226 139.075272 0.602 141.069885 0.139 144.056976 0.18 144.080841 0.154 145.06485 0.588 146.059982 0.384 146.072617 2.171 146.096191 0.095 147.044159 0.12 147.080399 0.199 149.059738 2.909 149.713593 0.098 149.71611 0.543 149.718201 0.16 150.046387 0.27 150.060287 0.219 150.063843 0.105 150.067535 30.441 150.070267 0.141 150.073898 0.214 151.039001 0.962 151.054245 0.247 151.075317 16.336 152.062012 3.942 153.069794 0.783 154.065125 0.376 156.044388 0.092 156.080734 0.157 157.06485 0.424 158.072754 0.191 159.068054 0.15 159.08049 0.334 160.039215 0.111 160.051819 0.088 160.075775 0.29 160.088318 0.303 161.047104 0.107 161.059814 0.216 162.067551 0.25 163.075241 0.202 164.08316 0.116 165.070007 0.334 165.08046 0.188 165.082794 0.594 165.091019 89.593002 165.099213 0.571 165.101685 0.246 165.103729 0.095 165.107376 0.181 166.077728 0.125 167.085556 0.247 169.064682 0.086 169.10141 0.151 170.06015 0.121 170.072845 0.123 171.080597 0.247 172.075806 0.517 172.088364 0.126 173.059891 0.119 173.520004 0.305 173.523972 0.347 173.526123 0.334 173.528625 0.31 174.067642 0.133 174.091492 0.585 175.06279 0.133 175.075394 0.278 176.070709 1.219 176.083221 0.093 177.091095 2.671 179.085449 0.115 179.106598 0.176 181.064987 0.115 181.101303 0.099 182.072784 0.117 183.080643 0.105 184.07605 0.169 184.088425 0.123 185.060089 0.104 185.083572 0.221 185.096268 0.204 186.091461 0.236 187.099258 0.448 188.070709 0.43 188.083252 0.218 189.091217 0.198 190.086304 0.208 190.098862 0.1 191.106613 0.524 197.096222 0.686 198.091553 0.082 199.075562 0.086 199.111954 0.086 200.070755 0.133 201.09108 0.375 202.086441 0.657 202.098831 0.136 203.094269 0.396 203.106628 0.193 204.102112 0.166 211.111862 0.094 212.119827 0.619 213.091232 0.321 214.122864 0.332 215.106903 0.222 216.102219 0.41 217.10994 0.468 218.117691 1.093 228.114731 0.332 229.109543 0.108 230.117844 0.379 233.153885 0.132 243.138123 0.674 244.133514 0.314 245.141251 0.272 260.16452 23.701 261.15979 3.401 303.207611 1.25 455.29184 2.181 END IONS BEGIN IONS TITLE=CCMSLIB00010143479 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143479 SCANS=13755 58.064915 5.082 79.053963 3.217 84.080406 1.403 96.08049 1.052 103.053894 2.468 105.069595 9.782 107.048805 1.517 118.041023 1.239 120.056534 1.293 121.064713 2.118 122.09584 1.618 133.064575 7.376 134.072433 5.303 135.043884 4.136 135.080215 4.181 150.067429 38.375 151.075226 4.831 165.091003 100.0 165.107376 1.084 173.520004 1.828 173.524261 1.824 173.528625 1.855 177.091171 2.698 218.117706 1.906 260.165009 5.962 261.16095 1.605 303.207703 7.493 455.29184 13.072 END IONS BEGIN IONS TITLE=CCMSLIB00010143480 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143480 SCANS=13756 58.064903 9.406 79.053963 5.954 84.080406 2.597 96.08049 1.947 103.053894 4.567 105.069572 18.105 107.048805 2.808 118.041023 2.292 120.056534 2.392 121.064713 3.919 122.09584 2.995 133.064575 13.651 134.072403 9.815 135.043884 7.655 135.0802 7.738 150.067429 71.024002 151.075241 8.941 165.091003 100.0 173.524261 3.375 177.091202 4.993 218.117706 3.528 260.164673 4.302 END IONS BEGIN IONS TITLE=CCMSLIB00010143481 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143481 SCANS=13757 165.091064 72.802002 173.51915 12.893 173.528946 12.412 303.208008 15.415 455.29184 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143482 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143482 SCANS=13758 58.064934 3.019 105.069664 2.415 133.064575 2.548 134.072556 1.261 135.080276 1.344 150.067429 18.469 151.075226 2.218 165.091003 100.0 165.107376 1.084 173.520782 1.828 173.528336 1.855 177.09111 1.906 260.165131 5.962 261.16095 1.605 303.207611 7.493 END IONS BEGIN IONS TITLE=CCMSLIB00010143483 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143483 SCANS=13759 58.064892 10.221 79.053871 5.506 105.069603 18.511999 121.064972 5.49 133.06456 12.943 134.072388 11.306 135.044098 6.194 135.080124 5.546 150.067566 66.706001 151.07518 8.438 165.091171 100.0 173.524261 8.204 177.09082 5.555 END IONS BEGIN IONS TITLE=CCMSLIB00010143484 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143484 SCANS=13760 165.091125 80.674004 173.528946 16.056 303.207855 16.072001 455.29187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143485 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=VERAPAMIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143485 SCANS=13761 58.064877 3.388 105.069633 3.274 133.064651 2.513 135.080521 2.257 150.067413 17.686001 151.075134 2.646 165.091034 100.0 165.107376 2.183 173.528336 3.736 260.165436 6.72 303.207794 11.697 END IONS BEGIN IONS TITLE=CCMSLIB00010143486 PEPMASS=462.133 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=MCE-DRUG NAME=mk-1064 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cc(Cl)cnc3)cnc2-c2ccccn2)cc1 INCHI=InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31) INCHIAUX=CKTWQGHVNRYNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143486 SCANS=13762 50.015102 0.085 51.022987 1.006 53.03862 0.206 57.517315 0.072 66.511734 0.068 73.510567 0.224 73.512749 0.14 76.018166 0.174 78.033821 4.8 95.049103 0.067 96.044373 10.88 96.048035 0.089 104.049423 0.105 111.994858 0.479 126.033722 0.075 127.041641 0.147 128.049454 0.183 129.044739 0.297 130.005402 0.519 142.052612 0.093 144.044403 0.089 147.055283 0.084 149.038605 0.271 149.703751 0.097 149.710373 0.257 149.713303 0.267 149.716751 0.347 149.71994 0.211 149.723816 0.248 149.728043 0.108 150.046341 0.098 151.04158 0.074 152.049454 0.115 152.070648 0.155 153.044708 0.824 153.057251 0.222 154.039856 0.085 154.052582 0.074 155.060364 0.158 162.010651 0.224 170.06015 0.142 171.055359 0.416 173.517395 0.169 173.521652 0.105 173.523773 0.281 173.526413 0.248 173.530869 0.203 173.534775 0.136 175.041763 0.21 176.049561 0.378 177.044815 0.436 177.057388 1.438 178.052582 0.807 178.065125 0.228 179.060394 0.338 185.060013 0.083 189.021393 0.419 189.0448 0.076 190.052704 0.073 191.060516 0.121 194.060059 2.261 195.055298 0.392 201.044785 0.127 202.029633 0.142 202.052597 1.326 203.026367 0.079 203.048492 0.124 203.06044 8.944 204.055756 1.152 204.068298 6.71 205.06366 0.086 205.076111 0.834 210.04245 0.087 212.026321 0.823 213.02153 1.03 214.016754 0.254 219.055588 0.124 221.07106 0.472 226.029373 0.327 227.047836 0.113 228.05574 1.132 229.063599 0.611 230.058075 0.156 230.060883 0.183 230.071426 24.667 230.076477 0.177 230.085098 0.174 231.032303 0.21 231.065643 0.113 231.079254 14.425 236.058304 0.1 237.02153 0.145 238.029327 0.573 239.02298 0.144 239.025604 0.088 239.029877 0.073 239.03717 19.136999 239.051498 0.121 239.055481 0.071 240.032425 1.312 240.044968 0.344 250.029419 0.089 251.024643 0.369 258.042938 0.551 264.03241 4.945 265.040253 3.818 266.03125 0.215 266.034454 0.094 266.048035 28.523001 266.06073 0.097 266.064911 0.156 293.0354 0.121 293.964813 0.387 294.000946 0.072 294.007111 0.093 294.012268 0.542 294.0177 0.19 294.023346 0.701 294.027313 0.541 294.042969 100.0 294.058563 0.466 294.062347 0.665 294.068146 0.319 294.073334 0.134 294.120728 0.441 294.144196 0.234 295.045807 0.155 462.133667 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010143487 PEPMASS=462.133 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=MCE-DRUG NAME=mk-1064 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cc(Cl)cnc3)cnc2-c2ccccn2)cc1 INCHI=InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31) INCHIAUX=CKTWQGHVNRYNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143487 SCANS=13763 73.512749 0.204 78.033981 0.231 96.044067 0.469 149.710236 0.374 149.723816 0.36 152.070648 0.225 173.517395 0.246 173.530869 0.295 173.534775 0.197 203.060959 0.226 230.071808 2.481 231.079514 2.87 239.037308 2.098 264.032227 0.323 265.040588 0.643 266.048431 15.238 293.964813 0.563 294.01239 0.788 294.043182 100.0 294.120728 0.641 294.144196 0.34 295.0448 0.225 462.133667 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010143488 PEPMASS=462.133 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=MCE-DRUG NAME=mk-1064 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cc(Cl)cnc3)cnc2-c2ccccn2)cc1 INCHI=InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31) INCHIAUX=CKTWQGHVNRYNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143488 SCANS=13764 78.033981 0.293 96.044067 0.595 152.070648 0.285 173.531647 0.318 203.060959 0.287 230.071808 3.147 231.079514 3.64 239.037308 2.66 264.032227 0.41 265.040588 0.816 266.048431 19.323999 293.96524 0.683 294.01239 0.999 294.043579 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143489 PEPMASS=462.133 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=MCE-DRUG NAME=mk-1064 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cc(Cl)cnc3)cnc2-c2ccccn2)cc1 INCHI=InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31) INCHIAUX=CKTWQGHVNRYNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143489 SCANS=13765 73.512749 0.204 173.517395 0.246 173.534775 0.197 294.04306 100.0 294.120911 0.641 294.144196 0.34 295.045898 0.215 462.133667 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010143490 PEPMASS=462.133 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=MCE-DRUG NAME=mk-1064 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cc(Cl)cnc3)cnc2-c2ccccn2)cc1 INCHI=InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31) INCHIAUX=CKTWQGHVNRYNCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143490 SCANS=13766 149.710236 0.44 149.723816 0.424 173.530197 0.347 293.964386 0.661 294.042999 100.0 294.120483 0.591 295.043732 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010143491 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143491 SCANS=13767 41.038567 0.844 42.033867 5.322 43.041714 0.191 44.049435 11.36 44.052742 0.318 45.735531 0.121 49.793213 0.342 50.015133 2.686 51.022964 0.545 52.030758 0.227 53.002113 0.608 53.038551 1.397 54.033806 0.317 55.017887 0.287 55.041676 0.377 55.054131 14.187 55.057266 0.454 56.04937 1.019 57.013504 8.802 57.057316 0.505 58.065022 15.595 58.068428 0.327 63.022907 0.135 65.038536 1.033 66.046356 2.01 67.054276 0.126 68.049431 5.832 69.057243 0.187 69.06974 0.634 70.064949 12.916 70.069244 0.428 70.071396 0.254 71.072655 0.667 72.080482 3.008 74.01506 0.535 75.022888 10.808 76.030708 24.077 79.017792 0.175 79.054092 2.291 80.025627 0.304 81.03347 0.158 81.06971 5.604 82.065025 1.231 83.029099 8.356 83.072952 0.956 83.085297 1.308 84.080505 5.388 86.096207 0.219 93.033447 0.157 94.041267 9.859 94.065048 0.203 95.049072 0.386 96.080711 0.292 97.088585 0.278 98.096313 0.374 109.028412 0.176 110.096115 0.29 111.024101 0.172 112.107361 0.501 112.111954 100.0 112.115067 0.938 112.117905 0.355 112.120216 0.767 112.125862 0.533 112.12989 0.452 114.127617 9.774 128.933426 0.846 129.034576 0.807 130.949127 0.381 139.015701 0.122 139.018875 15.347 139.030197 0.289 140.143112 0.245 149.708862 0.235 149.713211 0.323 149.715286 0.432 149.718094 0.552 149.724838 0.229 149.732986 0.117 151.018906 0.408 154.158951 2.584 154.949066 2.638 172.959747 19.548 173.517319 0.271 173.522415 0.464 173.524826 0.44 173.526337 0.473 173.530807 0.29 179.050064 0.329 182.931854 0.141 182.934616 0.412 182.944092 62.560001 182.955276 21.885 183.952515 0.19 198.047318 0.972 199.05545 0.25 200.063354 0.429 292.120056 0.78 293.12323 1.528 294.134338 0.233 294.977448 3.891 295.139526 0.535 306.97641 0.53 359.172485 0.232 376.195374 0.376 406.082733 1.769 448.128174 15.548 448.209259 0.541 END IONS BEGIN IONS TITLE=CCMSLIB00010143492 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143492 SCANS=13768 41.038406 0.941 42.033741 2.4 44.049335 24.233 44.052742 0.678 49.793213 0.729 53.001961 0.805 53.038406 0.998 55.054012 30.264 55.057266 0.968 56.049255 2.173 58.064884 24.535 58.068428 0.698 68.049202 0.611 69.069595 0.94 70.064827 27.554001 70.069244 0.912 70.071396 0.541 71.072655 1.423 72.080482 6.418 79.053909 2.362 81.069572 10.431 82.064835 0.864 83.07309 0.57 83.085251 2.791 84.080452 11.495 86.096207 0.467 94.041 0.489 98.096313 0.798 110.095856 0.618 112.111839 100.0 112.120163 1.636 112.125862 1.138 112.12989 0.964 114.127525 7.764 139.018707 27.16 140.143112 0.523 151.018906 0.87 154.15892 5.513 172.959503 1.536 173.517319 0.577 173.522217 0.99 173.527237 1.009 173.530807 0.618 179.050064 0.701 182.944031 55.332001 198.047318 2.073 199.05545 0.533 200.063354 0.915 292.120148 1.663 293.12326 3.259 294.134338 0.498 294.977448 8.301 295.139526 1.141 306.97641 1.13 359.172485 0.494 376.195374 0.801 406.082733 3.774 448.128174 33.167999 448.209259 1.154 END IONS BEGIN IONS TITLE=CCMSLIB00010143493 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143493 SCANS=13769 41.038406 1.836 42.033718 4.68 44.049297 47.247002 44.052723 1.322 53.001961 1.569 53.03833 1.946 55.05397 59.006001 55.057266 1.887 56.04921 4.237 58.064838 47.834999 58.068428 1.362 68.049202 1.192 69.069542 1.832 70.064774 53.722 70.069244 1.779 70.071396 1.054 71.072548 2.775 72.080421 8.626 79.053886 4.604 81.069496 20.337999 82.064835 1.685 83.07309 1.112 83.085152 3.408 84.080383 22.410999 94.041 0.954 98.096184 1.555 110.095856 1.205 112.111702 100.0 112.120331 2.07 112.12529 1.014 114.127357 6.831 139.018616 52.953999 151.018799 1.697 154.158386 1.309 172.959503 2.995 173.522888 1.874 173.530807 1.205 179.04953 1.367 182.943848 86.541 198.047318 4.042 199.05545 1.04 200.063354 1.783 292.119781 3.243 293.122894 6.353 294.976898 3.625 END IONS BEGIN IONS TITLE=CCMSLIB00010143494 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143494 SCANS=13770 49.793213 2.197 112.111549 6.42 173.527237 3.041 182.943848 4.455 406.082184 2.738 448.127991 100.0 448.209259 3.478 END IONS BEGIN IONS TITLE=CCMSLIB00010143495 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143495 SCANS=13771 42.033798 0.975 44.049389 18.17 44.052769 0.444 53.038582 0.443 55.054085 18.481001 56.049351 1.019 58.064957 15.411 69.069695 0.485 70.064919 15.213 71.072769 1.406 72.080521 6.418 79.05397 1.0 81.069679 8.548 83.085304 2.791 84.080536 9.077 86.096207 0.467 98.096497 0.586 112.111908 100.0 112.120056 1.636 112.126122 1.138 112.12989 0.964 114.127594 7.764 139.018936 11.314 140.143112 0.523 151.019135 0.428 154.158981 5.513 173.517319 0.577 173.521576 0.99 179.050629 0.662 182.944183 55.332001 292.120605 1.323 293.123749 2.53 294.134338 0.498 294.97757 8.301 295.139526 1.141 306.97641 1.13 359.172485 0.494 376.195374 0.801 406.082855 3.774 448.129669 4.304 END IONS BEGIN IONS TITLE=CCMSLIB00010143496 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143496 SCANS=13772 41.038406 1.836 42.033714 4.68 44.049301 47.247002 44.052723 1.322 53.001961 1.569 53.03833 1.946 55.053978 59.006001 55.057266 1.887 55.058723 1.658 56.04921 4.237 58.064842 47.834999 58.068428 1.362 58.069912 0.989 68.049202 1.192 69.069542 1.832 70.064789 53.722 70.069244 1.779 70.071396 1.054 71.072548 2.775 72.080437 8.626 79.053886 4.604 81.069511 20.337999 82.064835 1.685 83.07309 1.112 83.085106 3.408 84.080399 22.410999 94.041 0.954 98.096184 1.555 110.095856 1.205 112.111717 100.0 112.120331 2.07 112.12529 1.014 114.127388 6.831 139.018631 52.953999 151.018799 1.697 154.158386 1.309 172.959503 2.995 173.522888 1.874 179.04953 1.367 182.943878 86.541 198.047318 4.042 199.05545 1.04 200.063354 1.783 292.119781 3.243 293.122894 6.353 294.976898 3.625 END IONS BEGIN IONS TITLE=CCMSLIB00010143497 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143497 SCANS=13773 49.793213 2.197 112.111572 6.42 182.943848 4.455 406.082184 2.738 448.128082 100.0 448.209259 3.478 END IONS BEGIN IONS TITLE=CCMSLIB00010143498 PEPMASS=448.128 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=MCE-DRUG NAME=Ro 48-8071 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 INCHIAUX=CMYCCJYVZIMDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143498 SCANS=13774 42.033798 0.975 44.0494 18.17 44.052769 0.444 53.038582 0.443 55.0541 18.481001 56.049351 1.019 58.064972 15.411 69.069695 0.485 70.064934 15.213 71.072769 1.406 72.080551 6.418 79.05397 1.0 81.069687 8.548 83.085297 2.791 84.080559 9.077 86.096207 0.467 98.096497 0.586 112.111931 100.0 112.120056 1.636 112.126122 1.138 112.12989 0.964 114.127602 7.764 139.018936 11.314 140.143112 0.523 151.019135 0.428 154.159012 5.513 173.517319 0.577 179.050629 0.662 182.944214 55.332001 292.120605 1.323 293.123749 2.53 294.134338 0.498 294.977539 8.301 295.139526 1.141 306.97641 1.13 359.172485 0.494 376.195374 0.801 406.083099 3.774 448.129974 4.304 END IONS BEGIN IONS TITLE=CCMSLIB00010143499 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143499 SCANS=13775 44.049519 6.025 47.121979 1.866 47.124241 2.069 58.065132 0.568 72.080673 3.708 74.096375 0.813 100.111908 20.212 104.049118 1.041 115.086372 3.487 117.138206 21.451 120.043861 1.055 121.010178 3.711 122.059265 1.593 134.059464 1.82 143.11763 10.469 146.059662 1.175 149.715408 3.607 149.717773 2.305 149.722305 0.574 162.036682 2.215 173.518768 1.441 173.522827 1.837 173.526855 1.546 173.530075 1.6 176.094193 3.092 232.099304 0.854 235.086533 2.395 248.052292 1.414 252.047745 1.499 259.085724 2.002 260.093719 2.564 262.10968 6.011 265.078949 3.268 275.063202 1.044 276.047974 1.82 277.069 0.969 278.051483 3.589 288.088135 0.873 291.058563 5.191 292.091064 2.239 293.074707 3.151 303.057861 1.348 320.085144 1.277 321.069031 2.136 327.095581 1.009 330.069672 3.08 341.110352 1.777 351.094269 1.6 353.106415 1.111 355.089966 2.718 368.121246 2.497 369.10434 0.892 378.107422 0.877 379.090942 4.898 381.094391 2.237 395.128876 1.138 396.116699 18.344999 423.127502 5.966 424.111328 100.0 442.121643 1.988 467.153229 34.292999 540.24231 28.740999 540.339844 0.826 END IONS BEGIN IONS TITLE=CCMSLIB00010143500 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143500 SCANS=13776 44.049335 0.971 47.121979 1.866 47.124588 2.069 72.080414 2.138 100.111595 16.695999 104.049118 1.041 115.086098 2.264 117.138161 21.451 120.043861 1.055 121.010178 3.711 122.059265 1.593 134.059464 1.82 143.117477 10.469 146.059662 1.175 162.036682 2.215 173.518768 1.441 173.522003 1.719 173.526871 1.546 173.530075 1.6 176.094193 3.092 232.099304 0.854 235.086533 2.395 248.052292 1.414 252.047745 1.499 259.085724 2.002 260.093719 2.564 262.10968 6.011 265.078949 3.268 275.063202 1.044 276.047974 1.82 277.069 0.969 278.051483 3.589 288.088135 0.873 291.058563 5.191 292.091064 2.239 293.074707 3.151 303.057861 1.348 320.085144 1.277 321.069031 2.136 327.095581 1.009 330.069672 3.08 341.110352 1.777 351.094269 1.6 353.106415 1.111 355.089966 2.718 368.121246 2.497 369.10434 0.892 378.107422 0.877 379.090942 4.898 381.094391 2.237 395.128876 1.138 396.116699 18.344999 423.127594 5.966 424.111359 100.0 442.121643 1.988 467.153229 34.292999 540.24231 28.740999 540.339844 0.826 END IONS BEGIN IONS TITLE=CCMSLIB00010143501 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143501 SCANS=13777 44.049335 2.132 47.124428 1.865 72.080414 4.696 100.111534 36.668999 104.049118 2.286 115.086098 4.973 117.13813 4.722 120.043861 2.317 121.010178 8.151 122.059265 3.5 134.059464 3.997 143.117645 4.866 146.059662 2.58 162.036682 4.864 173.518768 3.165 173.530289 2.658 176.094193 6.791 232.099304 1.875 235.086533 5.261 248.052292 3.106 252.047745 3.292 259.085724 4.397 260.093719 5.631 262.10968 13.202 265.078949 7.179 275.063202 2.294 276.047974 3.997 277.069 2.129 278.051483 7.882 288.088135 1.918 291.058563 11.402 292.091064 4.917 293.074707 6.921 303.057861 2.96 320.085144 2.805 321.069031 4.692 327.095581 2.217 330.069672 6.764 341.110352 3.902 351.094269 3.515 353.106415 2.439 355.089966 5.97 368.121246 5.483 369.10434 1.959 378.107422 1.927 379.090942 10.758 381.094391 4.913 395.128876 2.499 396.116699 40.292 423.127594 13.103 424.111328 100.0 467.153717 5.43 END IONS BEGIN IONS TITLE=CCMSLIB00010143502 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143502 SCANS=13778 47.121979 1.866 47.124771 2.069 100.111725 12.351 117.138268 21.451 143.117508 10.469 173.522003 1.719 173.529663 1.6 424.111298 100.0 442.121643 1.988 467.153198 34.292999 540.241577 4.058 END IONS BEGIN IONS TITLE=CCMSLIB00010143503 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143503 SCANS=13779 47.12429 2.748 100.111435 9.943 117.137924 30.426001 143.11731 16.051001 173.526871 5.123 173.530365 4.249 424.111481 100.0 467.153198 44.886002 540.242432 95.263 540.339844 2.739 END IONS BEGIN IONS TITLE=CCMSLIB00010143504 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143504 SCANS=13780 44.049335 2.132 47.124428 1.865 72.080414 4.696 100.111526 36.668999 104.049118 2.286 115.086098 4.973 117.13813 4.722 120.043861 2.317 121.010162 8.151 122.059265 3.5 134.059464 3.997 143.117538 4.866 146.059662 2.58 162.036682 4.864 173.518768 3.165 176.094055 6.791 232.099304 1.875 235.086685 5.261 248.052292 3.106 252.047745 3.292 259.085724 4.397 260.093719 5.631 262.109741 13.202 265.078888 7.179 275.063202 2.294 276.047974 3.997 277.069 2.129 278.051422 7.882 288.088135 1.918 291.058594 11.402 292.091064 4.917 293.074646 6.921 303.057861 2.96 320.085144 2.805 321.069031 4.692 327.095581 2.217 330.069427 6.764 341.110352 3.902 351.094269 3.515 353.106415 2.439 355.089233 5.97 368.121246 5.483 369.10434 1.959 378.107422 1.927 379.090698 10.758 381.094391 4.913 395.128876 2.499 396.116577 40.292 423.127472 13.103 424.111298 100.0 467.153717 5.43 END IONS BEGIN IONS TITLE=CCMSLIB00010143505 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143505 SCANS=13781 47.121979 1.866 47.124771 2.069 100.111763 12.351 117.138283 21.451 143.117554 10.469 173.529663 1.6 424.111176 100.0 442.121643 1.988 467.153107 34.292999 540.241394 4.058 END IONS BEGIN IONS TITLE=CCMSLIB00010143506 PEPMASS=540.243 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=MCE-DRUG NAME=Amcasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C INCHI=InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17+ INCHIAUX=QDWKGEFGLQMDAM-JJIBRWJFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143506 SCANS=13782 47.12429 2.748 100.111435 9.943 117.137924 30.426001 143.117172 16.051001 173.526871 5.123 424.110992 100.0 467.152832 44.886002 540.24176 95.263 540.339844 2.739 END IONS BEGIN IONS TITLE=CCMSLIB00010143507 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143507 SCANS=13783 50.015171 2.471 51.022991 3.051 52.018253 0.793 52.028496 0.097 52.030804 60.237 52.033508 0.173 53.026058 1.117 54.033829 6.638 55.017925 0.124 55.041626 0.552 56.049511 0.171 66.033836 0.267 67.041534 0.767 78.033829 5.815 79.041641 100.0 79.043724 1.32 79.046349 0.249 94.028816 0.12 95.036583 0.257 96.044403 0.649 97.052231 0.125 107.036575 18.224001 107.038773 0.072 107.04084 0.172 120.068245 0.394 125.047142 5.503 135.021912 0.144 135.025391 0.46 135.031509 75.605003 135.03656 0.648 135.039398 0.239 149.714813 0.249 149.717209 0.192 153.004395 0.189 153.012878 0.686 153.018784 0.456 153.027542 0.204 153.030655 0.095 153.032684 0.113 153.034729 0.456 153.042145 98.171997 153.049362 0.449 153.05159 0.184 153.065475 0.623 153.071381 0.74 153.079453 0.243 155.046387 0.139 173.522308 0.281 173.527756 0.255 384.048492 1.414 END IONS BEGIN IONS TITLE=CCMSLIB00010143508 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143508 SCANS=13784 52.030666 1.024 54.033703 3.781 55.041531 0.563 67.041443 0.781 78.033592 0.399 79.041481 10.175 79.046631 0.169 107.036453 5.956 125.047119 5.605 135.031555 9.875 153.004395 0.193 153.012878 0.699 153.018784 0.464 153.027542 0.208 153.042191 100.0 153.065475 0.635 153.071381 0.754 153.079453 0.248 173.522308 0.286 173.527756 0.26 173.529541 0.229 384.048492 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010143509 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143509 SCANS=13785 52.030666 1.512 54.033703 5.586 55.041531 0.831 67.041443 1.154 78.033592 0.589 79.041481 15.031 79.046631 0.249 107.036453 8.798 125.047119 8.28 135.03154 14.588 153.012939 0.69 153.018677 0.431 153.027542 0.307 153.042206 100.0 153.06546 0.64 153.071396 0.709 153.07959 0.245 173.527481 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010143510 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143510 SCANS=13786 135.031616 1.366 153.012909 0.642 153.018829 0.465 153.042175 100.0 153.065491 0.631 153.071396 0.769 153.079422 0.265 173.522308 0.326 173.529541 0.262 384.048889 1.645 END IONS BEGIN IONS TITLE=CCMSLIB00010143511 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143511 SCANS=13787 135.031586 2.383 153.004395 0.193 153.012802 0.699 153.018814 0.464 153.042175 100.0 153.06546 0.635 153.07135 0.754 153.079376 0.248 173.528046 0.246 384.047211 0.455 END IONS BEGIN IONS TITLE=CCMSLIB00010143512 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143512 SCANS=13788 52.030666 1.512 54.033703 5.586 55.041531 0.831 67.041443 1.154 78.033592 0.589 79.041489 15.031 79.046631 0.249 107.036461 8.798 125.047142 8.28 135.031555 14.588 153.012939 0.69 153.018677 0.431 153.042221 100.0 153.06546 0.64 153.071396 0.709 153.07959 0.245 173.527481 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010143513 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143513 SCANS=13789 135.031662 1.366 153.012909 0.642 153.018829 0.465 153.042191 100.0 153.065491 0.631 153.071396 0.769 153.079422 0.265 173.522308 0.326 384.04892 1.645 END IONS BEGIN IONS TITLE=CCMSLIB00010143514 PEPMASS=384.047 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=MCE-DRUG NAME=Neu2000 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143514 SCANS=13790 135.031586 2.383 153.004395 0.193 153.012802 0.699 153.018814 0.464 153.04216 100.0 153.06546 0.635 153.07135 0.754 153.079376 0.248 173.527756 0.222 384.047211 0.455 END IONS BEGIN IONS TITLE=CCMSLIB00010143515 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143515 SCANS=13791 42.788624 1.647 44.013165 1.557 51.022984 2.463 53.002232 2.185 53.038647 1.715 54.033924 1.058 55.041702 2.546 59.049 2.206 63.022934 1.155 68.997086 2.817 76.018173 3.551 77.038559 4.708 78.033806 8.186 79.020897 6.751 79.041649 3.318 80.013115 1.487 81.03347 3.713 81.044739 4.047 82.028831 1.525 82.052605 2.71 83.036575 1.64 89.038612 1.306 91.054199 3.183 92.025635 3.253 94.028732 2.866 95.036537 1.559 95.049141 6.148 96.044388 3.569 96.05555 2.913 98.071144 6.082 99.055603 2.564 101.038635 1.182 102.04644 1.762 103.041641 2.579 103.054207 15.339 104.049545 2.051 105.044785 1.263 108.020607 2.27 108.055611 7.977 111.031563 1.446 112.039307 28.489 114.000816 2.422 116.049492 5.185 117.057297 5.051 118.065063 3.258 119.049187 1.561 119.085052 3.624 120.044395 1.596 124.050385 9.365 126.000816 1.182 128.049469 9.176 129.033508 1.067 129.04483 3.352 129.057388 2.146 130.06514 23.586 131.049149 12.048 134.060013 1.33 137.0233 1.49 138.000809 1.324 140.049469 4.198 141.995804 22.055 143.060455 1.078 145.052261 1.756 146.060104 4.542 148.021606 1.93 149.715469 9.618 149.717682 3.522 153.041763 7.95 153.995621 8.465 156.044388 9.876 156.055664 6.585 157.052307 2.63 158.03627 2.761 158.047668 2.104 158.060089 11.364 160.006363 3.805 160.021545 1.626 164.016434 2.166 165.995728 2.34 168.044403 1.519 170.071396 1.384 171.055389 1.671 173.521713 4.048 173.524734 4.289 173.528519 3.286 174.055084 2.048 176.016632 3.293 178.032028 2.175 180.011566 1.413 184.039429 8.008 185.047424 9.574 186.055206 9.366 187.063309 1.237 187.074219 3.264 188.016663 1.091 188.03772 47.481998 190.050003 1.6 192.011292 1.04 196.050507 1.391 198.066437 1.597 199.074234 7.809 201.042587 4.95 202.049988 4.376 204.01152 4.547 204.06546 1.699 206.026978 1.767 212.034485 13.277 212.058289 2.848 213.06633 3.02 214.050018 7.305 215.069336 3.384 219.052917 1.564 222.022217 1.849 230.045288 2.329 231.052551 1.66 232.006302 3.122 240.077591 2.736 247.047577 4.591 248.055481 12.154 250.0168 3.478 260.00116 1.869 261.009491 3.665 263.092896 2.236 278.011993 18.899 278.046204 2.32 291.088165 47.449001 292.095917 26.247999 293.103729 69.681999 324.05365 36.508999 364.084412 2.272 382.096222 5.794 385.096832 100.0 403.108154 2.641 443.138519 18.715 461.149231 46.375 END IONS BEGIN IONS TITLE=CCMSLIB00010143516 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143516 SCANS=13792 55.041702 3.666 59.049 3.177 79.020897 9.723 81.044739 5.829 82.052673 3.902 96.05555 4.196 98.071144 8.759 99.055603 3.692 119.085052 5.22 124.050385 13.488 130.065201 8.2 149.716644 5.138 153.041763 11.451 157.052322 3.787 158.03627 3.977 158.060257 7.269 173.521652 5.83 173.525803 6.024 173.528519 4.732 185.047562 13.789 186.055283 13.489 188.037689 68.386002 199.074509 6.099 201.042587 7.129 212.058289 4.102 213.06633 4.349 214.050018 10.522 215.069382 4.874 230.04538 3.354 240.078125 3.94 261.009491 5.279 278.046204 3.341 291.088348 68.339996 292.095978 37.804001 293.103699 100.0 324.05365 52.583 364.084412 3.272 382.096222 8.344 385.097076 96.693001 403.108154 3.803 443.13913 16.702999 461.149231 66.792 END IONS BEGIN IONS TITLE=CCMSLIB00010143517 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143517 SCANS=13793 55.041702 3.666 79.021164 8.032 81.044739 5.829 82.052673 3.902 96.05555 4.196 98.071304 8.759 99.055603 3.692 124.050621 13.488 130.065201 8.2 149.71608 5.138 153.042175 9.387 157.052322 3.787 158.03627 3.977 158.060257 7.269 173.520645 5.242 185.047562 13.789 186.055283 13.489 188.037827 68.386002 199.074509 6.099 201.042587 7.129 212.058289 4.102 213.06633 4.349 214.050308 10.522 215.069382 4.874 230.04538 3.354 240.078125 3.94 261.009491 5.279 278.046204 3.341 291.088226 68.339996 292.096039 37.804001 293.10376 100.0 324.053406 16.825001 385.096741 35.603001 END IONS BEGIN IONS TITLE=CCMSLIB00010143518 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143518 SCANS=13794 79.020836 14.557 119.085152 7.815 149.717331 6.375 153.041718 12.759 173.522568 8.728 173.528519 7.085 364.084412 4.898 382.096222 12.493 403.108154 5.694 443.139191 15.487 461.149231 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143519 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143519 SCANS=13795 59.049 3.286 79.020744 9.977 98.07077 3.884 119.084938 4.406 124.050011 8.616 153.041458 11.842 173.525803 6.23 188.037201 19.141001 214.049194 3.968 291.089844 5.456 292.095825 12.736 293.103516 34.681999 324.053711 54.382 385.097229 100.0 443.139099 17.275 END IONS BEGIN IONS TITLE=CCMSLIB00010143520 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143520 SCANS=13796 55.041702 3.666 79.021164 8.032 81.044739 5.829 82.052673 3.902 96.05555 4.196 98.071304 8.759 99.055603 3.692 124.050621 13.488 130.065201 8.2 153.042175 9.387 157.052322 3.787 158.03627 3.977 158.060257 7.269 173.520645 5.242 185.047562 13.789 186.055283 13.489 188.037827 68.386002 199.074509 6.099 201.042587 7.129 212.058289 4.102 213.06633 4.349 214.050308 10.522 215.069382 4.874 230.04538 3.354 240.078125 3.94 261.009491 5.279 278.046204 3.341 291.088196 68.339996 292.096039 37.804001 293.103729 100.0 324.053406 16.825001 385.096649 35.603001 END IONS BEGIN IONS TITLE=CCMSLIB00010143521 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143521 SCANS=13797 79.020836 14.557 119.085152 7.815 149.717331 6.375 153.041718 12.759 173.528519 7.085 364.084412 4.898 382.096222 12.493 403.108154 5.694 443.139191 15.487 461.14917 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143522 PEPMASS=461.149 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=MCE-DRUG NAME=MK-0941 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1 INCHIAUX=KJSGTWFWVTYPFZ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143522 SCANS=13798 59.049 3.286 79.020744 9.977 98.07077 3.884 119.084938 4.406 124.050011 8.616 153.041458 11.842 173.525284 6.23 188.037201 19.141001 214.049194 3.968 291.089844 5.456 292.095825 12.736 293.103516 34.681999 324.053711 54.382 385.097107 100.0 443.139099 17.275 END IONS BEGIN IONS TITLE=CCMSLIB00010143523 PEPMASS=530.172 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=MCE-DRUG NAME=Bosutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143523 SCANS=13799 41.038673 0.236 42.033936 15.807 44.049568 0.359 56.049557 1.664 57.057388 0.152 58.065182 0.746 68.049568 0.115 69.044769 0.205 70.062805 0.117 70.065132 57.890999 70.067383 0.517 70.069397 0.09 71.07299 0.13 72.080833 0.14 82.065163 0.353 83.060417 0.864 84.080833 0.688 85.076096 0.097 97.076096 0.494 98.083908 5.691 98.09639 0.97 111.091805 0.111 112.099548 0.133 113.102661 0.18 113.105156 0.096 113.107361 34.999001 113.109428 0.152 113.112495 0.132 113.115166 0.283 141.112961 0.286 141.13031 0.3 141.133621 0.569 141.138718 100.0 141.145248 0.938 141.148407 0.922 141.156006 0.093 141.15831 0.284 141.164673 0.397 149.715942 0.244 173.524612 0.436 530.174805 0.415 END IONS BEGIN IONS TITLE=CCMSLIB00010143524 PEPMASS=530.172 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=MCE-DRUG NAME=Bosutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143524 SCANS=13800 70.064957 23.177999 98.083694 1.946 98.096184 0.966 113.107246 32.181 113.115166 0.591 141.112961 0.596 141.138657 100.0 141.148315 1.925 141.15831 0.593 141.164673 0.829 173.524612 0.911 530.174805 0.866 END IONS BEGIN IONS TITLE=CCMSLIB00010143525 PEPMASS=530.172 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=MCE-DRUG NAME=Bosutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143525 SCANS=13801 70.064949 62.973 98.083694 5.286 98.096184 2.623 113.107239 87.432999 113.115166 1.605 141.138611 100.0 141.148315 2.011 173.524109 2.475 END IONS BEGIN IONS TITLE=CCMSLIB00010143526 PEPMASS=530.172 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=MCE-DRUG NAME=Bosutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143526 SCANS=13802 70.065079 0.892 113.107277 5.399 141.112976 0.596 141.138657 100.0 141.148514 1.925 141.15831 0.593 141.164673 0.829 173.525269 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010143527 PEPMASS=530.172 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=MCE-DRUG NAME=Bosutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1 INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143527 SCANS=13803 113.107338 1.088 141.11293 0.648 141.138672 100.0 141.148087 2.054 530.174805 1.151 END IONS BEGIN IONS TITLE=CCMSLIB00010143528 PEPMASS=349.133 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=MCE-DRUG NAME=GLPG1837 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 INCHI=InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) INCHIAUX=GHTGYZMBQPXTCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143528 SCANS=13804 40.018299 0.353 41.0387 0.078 43.017895 0.143 44.979412 0.449 45.010532 0.152 46.995045 0.115 51.02298 0.111 53.002193 0.19 53.038616 0.26 54.03392 0.074 58.995022 0.292 59.990261 0.671 65.038589 0.959 66.04641 0.08 67.017792 0.871 67.054245 0.13 68.049477 0.086 68.979362 0.077 70.065056 0.111 70.994919 0.108 77.038567 0.447 78.046356 0.16 79.054207 0.478 80.049469 0.186 81.06987 0.765 82.065407 0.136 83.023346 0.204 83.027084 0.108 83.029388 0.216 84.080643 1.253 85.01062 0.146 90.046448 0.075 91.054214 4.587 92.06205 0.343 93.057297 0.844 93.069824 0.47 94.039963 0.382 94.06514 0.088 95.016319 0.321 95.019348 0.109 95.023949 80.348999 95.027061 0.844 95.030228 1.013 95.034843 1.04 95.037956 0.736 95.04911 0.414 97.010643 0.389 97.028114 0.177 102.046394 0.146 103.041687 0.143 104.049469 1.09 105.044762 0.08 106.065132 0.532 107.072922 0.488 108.080757 1.567 109.010635 0.138 109.064751 0.192 110.018517 0.138 110.059982 0.272 111.026253 0.211 113.026451 0.109 113.034515 48.962002 113.042137 0.79 113.04863 0.484 113.053101 0.452 115.038773 0.195 116.049431 0.168 117.057251 0.224 118.065117 2.072 119.07296 1.713 120.080772 0.199 123.026283 0.137 125.041916 1.0 131.085556 0.09 133.101288 0.088 134.018433 0.245 135.026337 1.331 136.021606 0.766 136.056122 0.146 137.029388 1.023 142.077805 0.106 144.080811 0.282 149.713837 0.335 149.716537 0.469 149.723557 0.159 150.037186 0.177 151.045074 0.185 152.052963 1.012 159.10434 0.1 161.096283 0.153 162.037125 0.097 163.0215 0.224 163.045013 0.086 165.024445 0.076 173.523697 0.225 173.527283 0.113 175.057892 0.142 176.053085 0.136 177.048248 0.166 177.060867 0.181 178.03244 0.272 179.063751 0.492 180.010834 0.293 180.035904 0.074 180.04808 56.828999 180.057205 0.153 180.085617 0.356 181.032166 1.403 187.099442 0.093 190.032394 0.083 192.084396 0.438 195.071396 0.202 197.074982 0.123 198.059067 0.624 202.103455 0.264 205.055954 0.177 206.027557 1.324 206.118195 0.116 207.058258 0.191 208.043182 0.303 216.082382 0.117 219.058945 1.178 220.079407 3.048 223.067261 0.444 226.043381 0.077 228.060089 0.388 229.080597 0.465 230.075363 0.379 238.09053 11.412 246.070358 3.817 247.043503 0.283 248.108017 0.164 256.054626 0.371 261.094208 0.377 262.088043 0.154 264.070984 0.161 272.0867 0.183 274.039276 0.47 274.065186 26.035 274.135315 0.168 288.08136 1.134 289.089203 0.803 291.09137 0.754 302.060608 0.183 314.095978 1.059 317.082916 0.312 317.166626 0.428 331.146271 0.114 331.985565 0.249 332.012085 0.673 332.033203 0.412 332.082916 0.338 332.087616 0.292 332.106323 100.0 332.124786 0.178 332.129822 0.34 332.136536 0.139 332.180573 0.563 332.199341 0.672 332.227905 0.275 332.251251 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010143529 PEPMASS=349.133 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=MCE-DRUG NAME=GLPG1837 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 INCHI=InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) INCHIAUX=GHTGYZMBQPXTCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143529 SCANS=13805 40.018463 0.159 45.010532 0.152 53.002193 0.19 67.017715 0.821 70.065056 0.111 82.065407 0.136 83.023346 0.204 83.029388 0.216 84.080643 1.253 91.054146 0.334 93.069717 0.289 94.039963 0.382 95.016319 0.321 95.023918 80.348999 95.03019 1.013 95.034843 1.04 95.037956 0.736 97.028114 0.177 108.080727 0.579 110.059982 0.272 113.026451 0.109 113.034515 48.962002 113.042137 0.79 113.04863 0.484 113.053101 0.452 115.038773 0.195 118.065048 0.209 119.07309 0.675 125.04184 0.458 135.02652 0.621 136.056122 0.146 137.02948 0.175 149.712463 0.204 149.723557 0.159 152.053085 1.012 163.021652 0.224 173.527725 0.113 178.0327 0.188 179.063751 0.492 180.010834 0.293 180.048187 56.828999 180.085617 0.356 181.032288 1.403 192.084656 0.438 195.071396 0.202 197.074982 0.123 198.059158 0.624 202.103455 0.264 206.027679 1.324 206.118195 0.116 207.058258 0.191 208.043182 0.303 216.082382 0.117 220.079636 1.204 223.067261 0.444 228.060089 0.388 229.080597 0.465 230.075729 0.379 238.09053 11.412 246.070465 3.817 247.043503 0.283 248.108017 0.164 256.054749 0.371 261.094208 0.377 262.088043 0.154 264.070984 0.161 272.0867 0.183 274.039276 0.47 274.06543 26.035 274.135315 0.168 288.08136 1.134 289.089203 0.803 291.09137 0.754 302.060608 0.183 314.095886 1.059 317.082916 0.312 317.166626 0.428 331.146271 0.114 331.985565 0.249 332.012085 0.673 332.033203 0.412 332.106354 100.0 332.180573 0.563 332.199341 0.672 332.227905 0.275 332.251251 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010143530 PEPMASS=349.133 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=MCE-DRUG NAME=GLPG1837 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 INCHI=InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) INCHIAUX=GHTGYZMBQPXTCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143530 SCANS=13806 40.018463 0.197 45.010532 0.189 53.002193 0.236 67.017715 1.021 84.080704 1.559 91.054146 0.416 93.069717 0.359 94.039963 0.476 95.016319 0.4 95.023911 100.0 95.03019 1.261 95.034843 1.294 95.037956 0.915 97.028114 0.22 108.080727 0.721 110.059967 0.239 113.034515 60.936001 113.042137 0.984 113.04863 0.602 113.053101 0.562 115.038773 0.242 118.065048 0.26 119.07309 0.841 125.04184 0.57 135.02652 0.773 136.056122 0.182 137.02948 0.218 149.712463 0.254 149.723557 0.198 152.053085 1.26 163.021652 0.279 178.0327 0.234 180.010834 0.364 180.048187 70.727997 180.085617 0.443 181.032288 1.746 192.084656 0.545 195.071396 0.252 198.059158 0.776 206.027679 1.648 207.058258 0.237 208.043182 0.377 220.080048 1.498 223.067261 0.553 228.060089 0.483 229.080643 0.578 230.075729 0.472 238.090591 14.203 246.070526 4.75 247.043503 0.352 256.055206 0.461 261.094208 0.469 264.070984 0.201 272.0867 0.228 274.039276 0.585 274.065796 32.403 274.135315 0.209 288.08136 1.411 289.089661 1.0 302.060608 0.228 332.10791 2.769 END IONS BEGIN IONS TITLE=CCMSLIB00010143531 PEPMASS=349.133 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=MCE-DRUG NAME=GLPG1837 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 INCHI=InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) INCHIAUX=GHTGYZMBQPXTCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143531 SCANS=13807 70.065056 0.12 82.065407 0.147 83.023582 0.221 83.029419 0.13 84.08078 1.302 95.024109 1.8 110.05999 0.295 113.026451 0.118 113.034492 1.052 173.527725 0.122 179.063873 0.532 180.048218 0.728 197.074982 0.134 202.103455 0.286 206.118195 0.125 216.082382 0.127 220.07933 1.239 229.080444 0.177 238.089905 1.104 246.068222 0.126 248.108017 0.177 256.053101 0.116 262.088043 0.167 274.064819 13.593 289.088196 0.389 291.091919 0.149 314.095917 1.146 317.082916 0.338 317.16803 0.149 331.146271 0.124 332.012115 0.645 332.033325 0.446 332.106354 100.0 332.180573 0.609 332.199524 0.687 332.227783 0.269 332.251251 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010143532 PEPMASS=349.133 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=MCE-DRUG NAME=GLPG1837 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 INCHI=InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) INCHIAUX=GHTGYZMBQPXTCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143532 SCANS=13808 83.023094 0.196 83.029373 0.216 84.080299 0.727 179.063507 0.255 220.078964 0.217 274.064636 1.946 291.091278 0.754 314.095825 1.031 317.166168 0.428 331.985565 0.249 332.012054 0.673 332.033051 0.409 332.106293 100.0 332.199158 0.672 332.228027 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010143533 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143533 SCANS=13809 41.026054 0.434 41.038589 0.85 45.033413 5.707 52.018208 1.068 55.054115 15.213 57.069736 4.58 59.048973 4.041 65.038544 0.863 67.028938 0.933 67.041603 0.366 68.036789 9.949 70.065102 1.74 78.033775 0.34 83.085381 3.793 90.033791 1.054 91.041611 1.924 92.049362 2.165 95.04908 0.696 96.031761 0.368 96.044312 1.897 97.039589 0.556 100.111946 41.101002 104.049408 1.67 114.033821 2.178 115.041702 0.403 116.049538 1.04 117.044632 0.667 118.05246 10.477 127.029053 0.412 129.044617 0.896 131.04776 1.845 131.060196 1.142 141.044708 2.922 142.052505 3.349 143.04776 1.044 143.060333 1.063 144.055862 0.38 145.03949 0.405 145.063446 1.371 149.704178 0.501 149.710831 0.671 149.713486 1.509 149.71666 1.783 149.719818 0.803 149.722412 0.347 149.727219 0.525 156.055557 4.328 159.055344 1.781 160.06311 0.348 167.048004 0.343 168.055695 4.045 169.050919 0.622 169.063568 12.871 170.058487 1.434 170.071442 11.588 173.516724 0.715 173.521378 0.94 173.522446 0.874 173.52449 1.076 173.526596 0.483 173.532623 0.67 181.050903 1.551 182.058884 4.911 183.066711 7.781 186.066177 1.31 194.058853 0.907 195.066666 74.134003 196.074554 11.656 197.082413 2.611 198.053711 0.963 213.077621 2.975 222.077972 2.779 223.061523 1.653 223.086151 1.532 224.070084 1.408 240.088333 5.066 241.07251 15.51 242.080307 5.33 258.098755 22.247999 259.082794 72.991997 270.09906 3.101 340.17688 9.228 358.187317 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143534 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143534 SCANS=13810 41.038589 0.85 45.033413 5.707 55.054104 15.213 57.069736 4.58 59.048973 4.041 67.028801 0.933 68.03672 9.949 83.08535 3.793 91.041656 0.829 92.049309 2.165 96.044144 0.767 100.111938 41.101002 104.049431 1.67 116.049606 1.04 118.052399 10.477 129.044601 0.896 131.047745 1.547 131.06012 1.142 142.052521 3.349 143.047714 1.044 145.063477 1.371 156.055557 4.328 159.055496 1.555 168.055939 2.128 169.063614 12.871 170.058228 1.434 170.071564 11.588 173.516724 0.715 173.520248 0.94 173.522522 0.874 173.532623 0.67 181.050797 1.551 182.058929 4.911 183.066742 7.781 186.066101 1.095 195.066742 74.134003 196.074646 11.656 197.082581 2.611 198.053711 0.963 213.077789 2.975 222.077972 2.779 223.061417 1.653 223.086151 1.532 224.070084 1.408 240.088364 5.066 241.072754 15.51 242.08046 5.33 258.098785 22.247999 259.083008 72.991997 270.09906 3.101 340.17688 9.228 358.187317 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143535 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143535 SCANS=13811 100.111969 20.795 173.516724 8.959 173.532623 8.402 240.088547 13.743 258.099274 29.385 259.083099 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143536 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143536 SCANS=13812 41.038589 1.147 45.033413 7.699 55.054104 20.521 57.069736 6.178 59.048973 5.451 67.028801 1.259 68.03672 13.421 83.085297 5.116 91.041656 1.119 92.049309 2.92 96.044144 1.035 100.11187 2.855 104.049431 2.253 116.049606 1.403 118.052399 14.133 129.044601 1.209 131.047745 2.087 131.06012 1.541 142.052521 4.518 143.047714 1.409 145.063477 1.849 156.055557 5.838 159.055496 2.097 168.055939 2.871 169.063614 17.361 170.058228 1.935 170.071564 15.631 181.050797 2.092 182.058929 6.625 183.066742 10.496 186.066101 1.477 195.066742 100.0 196.074646 15.724 197.082581 3.522 198.053711 1.3 213.077789 4.013 222.077972 3.748 223.061417 2.23 223.086151 2.066 224.070084 1.899 240.088531 6.834 241.072662 20.922001 242.08046 7.189 259.08313 98.459 END IONS BEGIN IONS TITLE=CCMSLIB00010143537 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143537 SCANS=13813 100.111908 34.535 173.522522 0.874 240.087936 1.344 241.07373 0.699 258.098877 12.788 259.082825 10.78 270.099091 2.269 340.177216 7.831 358.187439 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143538 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143538 SCANS=13814 83.085579 1.752 100.111961 86.573997 173.520248 1.98 240.088196 6.396 241.073334 2.74 258.098694 46.862 259.082672 56.965 270.09906 6.533 340.176605 19.437 358.187042 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143539 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143539 SCANS=13815 41.038589 1.147 45.033413 7.699 55.054104 20.521 57.069736 6.178 59.048973 5.451 67.028801 1.259 68.03672 13.421 83.085297 5.116 91.041656 1.119 92.049309 2.92 96.044144 1.035 100.11187 2.855 104.049431 2.253 116.049606 1.403 118.052406 14.133 129.044601 1.209 131.047745 2.087 131.06012 1.541 142.052521 4.518 143.047714 1.409 145.063477 1.849 156.055557 5.838 159.055496 2.097 168.055939 2.871 169.063599 17.361 170.058228 1.935 170.071564 15.631 181.050797 2.092 182.058929 6.625 183.066757 10.496 186.066101 1.477 195.066742 100.0 196.074646 15.724 197.082581 3.522 198.053711 1.3 213.077789 4.013 222.077972 3.748 223.061417 2.23 223.086151 2.066 224.070084 1.899 240.088531 6.834 241.072662 20.922001 242.08046 7.189 259.08313 98.459 END IONS BEGIN IONS TITLE=CCMSLIB00010143540 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=MCE-DRUG NAME=Olorinab [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21 INCHI=InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 INCHIAUX=ACSQLTBPYZSGBA-GMXVVIOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143540 SCANS=13816 83.085579 1.752 100.111977 86.573997 173.519806 1.549 240.088196 6.396 241.073334 2.74 258.098663 46.862 259.082642 56.965 270.09906 6.533 340.176605 19.437 358.186981 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143541 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143541 SCANS=13817 41.038555 0.864 42.033863 0.062 43.017868 0.097 44.013004 5.074 44.015255 0.197 46.064938 0.099 46.994835 0.206 50.015095 2.368 51.022907 4.591 52.030712 16.893 53.002159 0.382 53.038513 0.565 54.009998 0.061 55.017754 6.146 55.934017 0.17 61.010365 0.194 62.018318 0.915 63.022858 0.347 65.038437 17.268999 65.041092 0.076 66.046326 0.152 67.054039 9.562 67.056183 0.11 67.05822 0.091 67.060257 0.083 68.996971 0.06 69.033379 0.094 72.044144 6.645 72.048676 0.167 72.051033 0.119 72.936844 0.174 74.096107 4.492 74.101059 0.084 74.103485 0.09 77.038399 2.864 79.017715 0.632 79.02076 0.207 80.02552 4.672 80.027664 0.07 81.033356 0.437 84.020424 0.051 90.947166 0.124 91.017715 0.2 93.033241 0.444 94.041191 0.199 95.048973 10.612 95.051895 0.109 98.036118 3.332 100.075386 10.268 100.082542 0.147 100.086998 0.133 105.033424 0.071 105.044533 1.203 107.012619 0.091 108.018112 0.041 108.020409 21.389999 108.023735 0.326 108.026039 0.072 109.028236 1.0 110.035866 0.086 111.043884 3.511 114.94767 0.112 118.065063 0.082 121.039505 0.85 123.04393 2.933 126.031105 0.071 132.958374 0.112 133.948486 0.099 134.955719 0.09 136.01535 1.121 137.964127 0.094 141.054459 6.75 141.065079 0.109 149.716217 0.119 150.950455 0.105 151.015686 0.05 151.025696 0.053 151.031708 0.701 151.038864 100.0 151.046127 0.119 151.049911 9.285 151.055969 0.095 151.05867 0.168 151.061127 0.547 151.064392 0.042 151.067688 0.47 151.075821 0.231 151.958847 0.13 152.047089 0.07 154.946976 0.096 155.974762 0.183 156.982407 0.098 173.524094 0.095 173.528778 0.082 177.957001 0.101 200.972717 0.116 224.128235 26.789 224.179947 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010143542 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143542 SCANS=13818 41.038471 0.649 44.012951 7.588 44.015255 0.295 46.064938 0.148 46.994835 0.308 51.022789 0.248 52.030628 0.432 53.038387 0.305 55.01762 2.689 55.934017 0.254 61.010307 0.29 62.018318 1.369 65.038269 6.137 67.053894 6.394 67.05822 0.137 67.060257 0.125 72.044052 9.937 72.048676 0.25 72.051033 0.178 72.936729 0.26 74.096107 6.717 74.101059 0.126 74.103485 0.134 77.038269 1.916 79.02076 0.31 80.02533 0.846 81.033287 0.134 90.947166 0.185 93.033119 0.664 95.04882 6.0 98.035881 0.177 100.075378 15.353 100.082542 0.22 100.086998 0.199 105.044388 0.882 108.020241 8.7 109.028114 1.432 110.035866 0.128 111.043739 2.433 114.94767 0.168 121.039452 0.669 123.043808 2.589 132.958374 0.168 133.948486 0.148 134.955719 0.134 136.015213 1.264 137.964127 0.14 141.054337 9.168 141.065079 0.164 150.950455 0.157 151.038712 100.0 151.050278 10.781 151.061127 0.818 151.067581 0.703 151.075821 0.345 151.958847 0.195 154.946976 0.143 155.974762 0.274 156.982407 0.147 173.524094 0.142 173.528778 0.123 177.957001 0.15 200.972717 0.173 224.128235 40.058998 224.179947 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010143543 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143543 SCANS=13819 41.038471 2.421 44.012947 28.282 44.015255 1.099 46.064938 0.553 46.994785 1.148 51.022789 0.925 52.030628 1.61 53.038387 1.136 55.01762 10.022 55.933975 0.945 61.010307 1.079 62.018059 1.506 65.038269 22.875 67.053894 23.830999 67.05822 0.51 67.060257 0.464 72.044029 37.036999 72.04866 0.933 72.051048 0.665 72.936729 0.971 74.096077 6.386 77.038269 7.142 79.02076 1.155 80.02533 3.154 81.033287 0.498 90.947105 0.689 93.033119 2.474 95.04882 22.364 98.035881 0.659 100.075256 3.744 105.044388 3.289 108.020233 32.426998 109.028107 5.339 110.035866 0.478 111.043739 9.069 114.94767 0.627 121.039452 2.492 123.0438 9.652 132.958374 0.627 134.955719 0.499 136.015182 4.713 141.054337 34.169998 141.065079 0.61 150.950455 0.586 151.038605 100.0 151.050323 40.186001 151.067947 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010143544 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143544 SCANS=13820 44.012951 1.995 46.994934 0.145 55.934093 0.142 62.018192 1.09 72.04406 9.66 72.048698 0.222 72.05101 0.163 74.096092 6.717 74.101028 0.126 74.103485 0.134 90.94725 0.14 100.075371 15.353 100.082512 0.22 100.086983 0.199 108.020905 0.18 109.028275 0.131 123.044037 0.143 136.015472 0.131 137.964127 0.14 141.054413 0.684 151.038712 100.0 151.05011 1.612 151.061188 0.818 151.067596 0.703 151.075821 0.345 151.958649 0.153 154.94696 0.143 155.974625 0.274 173.528778 0.123 177.956726 0.145 224.128311 10.363 END IONS BEGIN IONS TITLE=CCMSLIB00010143545 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143545 SCANS=13821 44.012985 0.789 62.018497 2.505 72.044098 3.984 74.096123 10.178 74.101089 0.229 100.075409 19.861 100.082581 0.268 100.087013 0.27 133.948486 0.271 151.038773 100.0 151.050095 1.207 151.060989 0.71 151.067383 0.738 151.959015 0.356 154.946991 0.212 155.97496 0.352 156.982407 0.269 173.524094 0.261 177.95726 0.275 200.972717 0.316 224.12822 73.304001 224.179947 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010143546 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143546 SCANS=13822 41.038471 2.421 44.012955 28.282 44.015255 1.099 44.016304 0.726 46.064938 0.553 51.022789 0.925 52.030628 1.61 53.038387 1.136 55.017632 10.022 65.038277 22.875 67.053909 23.830999 67.05822 0.51 67.060257 0.464 72.044044 37.036999 72.04866 0.933 72.051048 0.665 74.096092 6.386 77.038269 7.142 80.025322 3.154 81.033287 0.498 93.033119 2.474 95.048828 22.364 98.035881 0.659 100.075294 3.744 105.044449 3.289 108.020256 32.426998 109.028114 5.339 110.035866 0.478 111.043762 9.069 121.039452 2.492 123.043823 9.652 136.015228 4.713 141.054352 34.169998 141.065079 0.61 151.038635 100.0 151.050323 40.186001 151.067947 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010143547 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143547 SCANS=13823 44.012955 1.995 72.04406 9.66 72.048698 0.222 72.05101 0.163 74.096092 6.717 74.101028 0.126 74.103485 0.134 100.075363 15.353 100.082512 0.22 100.086983 0.199 108.020905 0.18 109.028275 0.131 123.044037 0.143 136.015472 0.131 141.054413 0.684 151.038681 100.0 151.05011 1.612 151.061188 0.818 151.067596 0.703 151.075821 0.345 173.528778 0.123 224.12825 10.363 END IONS BEGIN IONS TITLE=CCMSLIB00010143548 PEPMASS=224.128 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=MCE-DRUG NAME=ETHAMIVAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143548 SCANS=13824 44.012985 0.789 72.04406 3.984 74.096085 10.178 74.101089 0.229 100.075363 19.861 100.082581 0.268 100.087013 0.27 151.038727 100.0 151.050095 1.207 151.060989 0.71 151.067383 0.738 154.946991 0.212 224.128174 73.304001 224.179947 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010143549 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143549 SCANS=13825 41.038616 0.235 42.033634 0.539 44.046825 0.304 44.049301 31.329 44.051697 1.406 44.053844 0.374 50.01511 0.168 51.022923 2.623 53.038551 0.36 59.786545 0.202 61.010338 1.822 62.015057 0.165 62.018188 0.226 63.022846 1.334 65.038498 11.092 66.046333 0.161 74.015015 0.437 75.022835 0.306 76.030647 0.487 77.038467 1.587 78.046288 0.368 79.05394 0.606 86.015053 0.1 87.022827 0.286 89.038467 2.241 90.046303 1.645 91.054054 29.820999 91.056679 0.441 91.060211 0.262 91.064087 0.349 95.049042 5.703 98.014992 0.55 99.022804 0.327 100.030647 0.204 102.046295 0.977 103.041542 0.417 103.0541 2.091 104.049278 0.175 105.04464 0.803 105.069572 0.288 106.064781 1.867 110.01503 0.154 111.022881 0.203 113.038483 0.243 115.054024 2.084 116.04937 0.138 117.057182 4.002 117.06987 0.159 118.055412 0.176 118.064964 26.722 118.067055 0.268 118.069969 0.175 119.072929 0.112 120.080551 2.33 122.014999 0.353 123.022842 0.209 124.03067 0.174 125.038467 0.197 126.046295 1.186 127.054008 0.158 128.061951 0.162 129.069946 0.107 130.064972 8.793 131.060257 0.31 131.072784 0.148 132.068329 0.095 132.080566 3.766 133.07579 0.306 137.038589 0.105 139.054184 0.398 141.069748 0.152 145.064728 0.324 146.083588 0.505 147.090927 0.854 149.704605 0.133 149.708389 0.141 149.712036 0.116 149.71402 0.299 149.716309 0.359 149.719528 0.163 149.723434 0.145 149.729004 0.097 150.046341 1.081 151.054108 0.3 152.061951 8.709 153.069748 4.671 154.064835 0.095 155.060196 0.147 159.091537 0.454 161.038513 0.229 161.107315 0.613 162.046326 0.253 163.054153 1.255 164.061935 0.453 165.069855 2.231 166.077698 0.232 167.072906 0.145 169.064743 0.433 173.52179 0.16 173.524414 0.316 174.04628 0.122 176.062088 0.774 177.069885 0.291 178.065079 0.142 178.077744 3.359 178.957779 1.949 179.072876 0.202 179.085571 4.144 180.080765 17.514999 181.088608 20.386999 181.100983 0.221 182.096405 0.124 188.062195 0.129 189.069809 0.981 190.065018 0.179 190.07782 0.103 191.072922 0.377 191.085754 0.423 192.080673 0.104 193.088684 1.672 194.09642 1.21 195.104187 1.157 196.112 14.877 198.127594 0.432 204.080734 0.116 206.096375 0.272 207.104065 0.338 208.112183 4.934 208.950424 0.405 210.127869 2.222 222.127884 0.696 224.13118 0.406 237.138947 0.418 239.094162 0.333 239.154282 100.0 239.212051 0.634 END IONS BEGIN IONS TITLE=CCMSLIB00010143550 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143550 SCANS=13826 42.033634 0.539 44.046825 0.304 44.049301 31.329 44.051697 1.406 44.053844 0.374 59.786545 0.202 61.010338 1.822 62.018188 0.226 65.038597 0.215 79.053886 0.606 91.053879 16.101 91.060211 0.262 91.064087 0.349 95.048859 0.565 103.053917 0.743 105.069572 0.288 106.064781 1.867 115.05394 2.084 117.057091 1.93 118.055412 0.176 118.064842 15.406 120.080536 2.33 130.06485 4.365 132.080551 3.766 133.07579 0.306 146.083588 0.505 147.090927 0.854 159.091537 0.454 161.107315 0.613 165.069885 0.354 173.52179 0.16 173.524155 0.212 178.07782 3.166 178.957779 1.949 179.085602 4.144 180.080902 3.637 181.088623 8.626 191.085861 0.423 193.088715 1.672 194.096481 1.21 195.104263 0.725 196.112045 10.686 198.127594 0.432 207.104065 0.338 208.112183 4.934 208.950424 0.405 210.127869 2.222 222.127884 0.696 224.13118 0.406 237.138947 0.418 239.094162 0.333 239.154282 100.0 239.212051 0.634 END IONS BEGIN IONS TITLE=CCMSLIB00010143551 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143551 SCANS=13827 42.033669 1.722 44.046825 0.972 44.049313 100.0 44.051662 4.059 44.053844 1.194 61.010349 5.236 62.018188 0.722 65.038597 0.687 79.053909 1.934 91.053879 47.754002 95.048859 1.803 103.053932 2.373 105.069542 0.918 106.064789 5.96 115.053986 6.652 117.057129 6.162 118.064865 41.609001 120.080544 5.091 130.064865 9.336 132.080536 4.551 133.07579 0.977 146.083664 1.612 147.090622 1.782 159.091187 0.656 165.069885 1.129 173.524155 0.678 178.07782 10.105 179.085617 9.991 180.080887 11.609 181.088608 23.9 191.086319 0.655 193.08873 5.337 194.09639 3.864 195.104172 2.314 196.11203 3.926 207.104355 0.753 208.112625 0.923 END IONS BEGIN IONS TITLE=CCMSLIB00010143552 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143552 SCANS=13828 44.049454 3.981 59.786545 0.202 61.010315 0.367 91.054062 3.695 106.064987 0.32 118.065018 1.241 120.080704 1.459 130.064957 2.106 132.080688 0.814 147.091629 0.207 161.107407 0.613 178.957748 1.949 179.0858 0.362 181.088715 0.244 194.097336 0.26 196.11203 10.686 208.112167 4.934 208.950424 0.405 210.127869 2.222 222.127884 0.696 237.138672 0.418 239.094162 0.333 239.154266 100.0 239.212051 0.634 END IONS BEGIN IONS TITLE=CCMSLIB00010143553 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143553 SCANS=13829 42.033588 1.36 44.049271 100.0 44.051723 5.281 61.01033 6.842 79.053856 1.44 91.053825 60.459 91.060211 0.983 91.064087 1.31 103.053871 0.991 105.069611 0.965 106.064735 6.084 115.053894 7.353 117.057037 5.128 118.055412 0.66 118.064804 57.849998 120.080429 8.747 130.064804 16.389999 132.080536 14.141 146.083466 1.28 147.090973 3.206 159.09169 1.704 161.107162 1.372 173.52179 0.601 178.077789 3.461 178.958023 1.379 179.085587 15.559 180.081055 1.725 181.088623 32.391998 191.085632 1.589 193.088684 4.704 194.096375 3.963 195.104355 2.365 196.112061 35.09 198.127594 1.62 207.103867 1.269 208.112152 8.837 210.127869 5.831 224.13118 1.525 237.139267 1.404 239.154388 17.229 END IONS BEGIN IONS TITLE=CCMSLIB00010143554 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143554 SCANS=13830 42.033657 1.722 44.046825 0.972 44.049309 100.0 44.051662 4.059 44.052666 2.647 44.053844 1.194 61.010338 1.909 65.038597 0.687 79.053909 1.934 91.053886 47.754002 95.048851 1.803 103.053932 2.373 105.069542 0.918 106.064804 5.96 115.054008 6.652 117.057091 6.162 118.064888 41.609001 120.080559 5.091 130.06488 9.336 132.080597 4.551 133.07579 0.977 146.083664 1.612 147.090622 1.782 159.091187 0.656 165.069885 1.129 178.077881 10.105 179.085663 9.991 180.080933 11.609 181.088669 23.9 191.086319 0.655 193.088821 5.337 194.096481 3.864 195.104263 2.314 196.112061 3.926 207.104355 0.753 208.112625 0.923 END IONS BEGIN IONS TITLE=CCMSLIB00010143555 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143555 SCANS=13831 44.049503 3.981 59.786545 0.202 91.054146 3.695 106.064987 0.32 118.065163 1.241 120.080841 1.459 130.065094 2.106 132.08075 0.814 147.091629 0.207 161.107635 0.613 178.958084 0.657 179.0858 0.362 181.088715 0.244 194.097336 0.26 196.112106 10.686 208.112259 4.934 210.127945 2.222 222.127884 0.696 237.138672 0.418 239.154358 100.0 239.212051 0.634 END IONS BEGIN IONS TITLE=CCMSLIB00010143556 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=MCE-DRUG NAME=Nomifensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2c(cccc2N)C(c2ccccc2)C1 INCHI=InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 INCHIAUX=XXPANQJNYNUNES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143556 SCANS=13832 42.033588 1.36 44.049252 100.0 44.05164 5.281 44.052647 3.152 61.010246 2.475 79.053825 1.44 91.053818 60.459 91.060211 0.983 91.064087 1.31 103.053871 0.991 105.069611 0.965 106.064728 6.084 115.053886 7.353 117.056999 5.128 118.064804 57.849998 120.080437 8.747 130.064804 16.389999 132.080536 14.141 146.083466 1.28 147.090988 3.206 159.09169 1.704 161.107162 1.372 178.077774 3.461 179.085617 15.559 180.080917 1.725 181.088669 32.391998 191.085632 1.589 193.088776 4.704 194.096497 3.963 195.104355 2.365 196.112091 35.09 198.127594 1.62 207.103867 1.269 208.112259 8.837 210.127914 5.831 224.13118 1.525 237.139267 1.404 239.154541 17.229 END IONS BEGIN IONS TITLE=CCMSLIB00010143557 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143557 SCANS=13833 47.01717 0.221 47.019894 0.294 51.023003 0.092 57.013542 21.502001 57.015686 0.127 59.029186 6.483 61.007404 0.069 62.01516 0.563 63.022945 8.452 65.03862 0.254 67.02903 0.094 69.013573 0.054 78.046349 0.099 80.024307 0.098 81.013527 1.465 83.029144 40.627998 83.03138 0.582 83.033745 0.119 89.038582 3.236 107.02932 0.138 107.060326 0.08 108.037117 0.102 109.035263 0.137 109.040367 0.391 109.044746 100.0 109.048828 0.87 109.052231 0.799 109.058121 0.603 109.061935 0.412 109.067368 0.205 110.048096 0.076 111.066536 0.33 117.044609 0.164 118.052467 0.128 127.050125 0.202 130.052475 0.093 133.06337 0.082 139.061432 0.233 144.055588 0.467 145.050873 0.431 146.071228 0.075 149.702515 0.138 149.704529 0.107 149.71106 0.203 149.715302 0.497 149.717697 0.45 149.720642 0.079 149.723938 0.211 149.727097 0.119 149.749573 0.088 156.055496 0.094 157.050797 0.072 160.050507 0.209 169.05101 0.157 171.066528 0.087 171.088303 0.155 173.517807 0.186 173.521957 0.317 173.524933 0.382 173.531082 0.236 181.051041 0.128 183.066589 0.07 196.062027 0.074 198.071381 0.154 208.06221 0.068 212.056824 0.146 212.093094 0.305 222.041183 0.221 225.085648 0.357 225.088486 0.427 227.091629 0.14 236.056824 0.083 236.068298 0.183 239.067871 0.82 253.083328 0.528 253.08783 0.357 253.092041 0.39 253.094589 0.786 254.091492 1.598 254.102676 0.172 255.110321 0.211 267.074005 0.222 267.099823 0.619 281.089752 0.127 282.097809 0.908 286.116638 0.148 307.12323 0.153 335.142517 0.158 343.131775 0.137 348.112732 0.264 363.136139 0.135 363.144958 0.814 391.14328 2.034 423.169403 14.269 END IONS BEGIN IONS TITLE=CCMSLIB00010143558 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143558 SCANS=13834 47.01717 0.408 47.019894 0.544 83.028954 2.522 109.035263 0.254 109.044632 100.0 109.052345 1.476 109.058121 1.115 109.061935 0.761 109.067368 0.379 111.066536 0.61 127.050125 0.373 139.061432 0.43 171.088303 0.287 173.517807 0.344 173.521027 0.586 173.531082 0.437 198.07132 0.285 212.093094 0.563 225.085648 0.66 227.091522 0.259 239.068176 0.458 253.08783 0.659 253.092041 0.72 254.0923 1.237 267.073853 0.296 267.099945 1.144 282.098175 1.239 286.116638 0.274 307.12323 0.282 335.142517 0.291 343.131775 0.253 348.112732 0.488 363.144958 1.504 391.143982 3.509 423.169403 26.363001 END IONS BEGIN IONS TITLE=CCMSLIB00010143559 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143559 SCANS=13835 83.028976 2.522 109.035263 0.254 109.044662 100.0 109.052177 1.476 109.058136 1.115 109.06208 0.761 109.067368 0.379 111.066383 0.61 139.061676 0.308 173.517502 0.297 173.520828 0.586 198.07132 0.285 212.09259 0.481 225.086563 0.557 227.091522 0.259 239.06842 0.458 253.092041 0.72 254.094162 0.36 267.073853 0.296 267.100555 0.342 282.097717 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010143560 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143560 SCANS=13836 47.01717 1.547 47.019894 2.062 109.044273 3.162 173.522049 1.625 173.531082 1.656 391.144165 1.261 423.16925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143561 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143561 SCANS=13837 83.028862 0.746 109.044601 100.0 109.05262 1.225 109.058105 1.289 109.061768 0.896 111.066879 0.367 127.050125 0.508 139.061264 0.585 171.088303 0.391 173.518066 0.468 173.520218 0.528 212.093521 0.767 225.084885 0.899 239.067764 0.353 253.08783 0.897 254.091751 1.684 267.099762 1.557 282.098389 1.687 286.116638 0.373 307.12323 0.384 335.142517 0.396 343.131775 0.345 348.112732 0.665 363.144958 2.048 391.143951 4.778 423.170563 4.833 END IONS BEGIN IONS TITLE=CCMSLIB00010143562 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143562 SCANS=13838 83.028976 2.522 109.035263 0.254 109.044662 100.0 109.052177 1.476 109.058136 1.115 109.06208 0.761 109.067368 0.379 111.066383 0.61 139.061676 0.308 173.520828 0.586 198.07132 0.285 212.09259 0.481 225.086563 0.557 227.091522 0.259 239.06842 0.458 253.092041 0.72 254.094162 0.36 267.073853 0.296 267.100555 0.342 282.097717 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010143563 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143563 SCANS=13839 47.01717 1.547 47.019894 2.062 109.044273 3.162 173.522049 1.625 391.144165 1.261 423.16925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143564 PEPMASS=423.169 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=MCE-DRUG NAME=Riociguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143564 SCANS=13840 83.028862 0.746 109.044601 100.0 109.05262 1.225 109.058105 1.289 109.061768 0.896 111.066879 0.367 127.050125 0.508 139.061264 0.585 171.088303 0.391 173.520218 0.528 212.093521 0.767 225.084885 0.899 239.067764 0.353 253.08783 0.897 254.091751 1.684 267.099762 1.557 282.098389 1.687 286.116638 0.373 307.12323 0.384 335.142517 0.396 343.131775 0.345 348.112732 0.665 363.144958 2.048 391.143951 4.778 423.170563 4.833 END IONS BEGIN IONS TITLE=CCMSLIB00010143565 PEPMASS=429.18 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=MCE-DRUG NAME=AZD5363 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 INCHIAUX=JDUBGYFRJFOXQC-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143565 SCANS=13841 40.018265 0.295 41.038628 0.353 42.03389 1.81 43.054298 0.197 44.013145 39.428001 44.049519 7.925 47.685276 0.775 47.688004 0.581 48.983997 0.415 50.01511 0.335 51.022945 6.113 52.018204 0.888 52.030781 0.17 53.038586 4.879 54.033863 1.081 55.017887 0.961 55.054218 16.271 62.015087 1.091 63.022915 7.061 64.018181 16.176001 64.030746 0.328 65.038536 1.382 66.033829 0.594 67.041481 0.773 69.033463 0.277 70.065063 8.622 72.983925 4.036 74.99958 1.21 75.022919 0.789 76.030716 0.197 77.038528 3.051 78.046371 3.526 80.0494 1.374 81.033516 0.607 81.044724 8.665 82.028732 4.516 82.06501 11.284 84.044434 0.327 89.038536 16.531 90.046379 6.133 91.029068 4.02 93.044716 1.278 95.049095 16.422001 96.044334 0.302 96.983902 0.228 98.059982 100.0 98.062935 1.165 98.06633 1.463 98.071404 1.063 98.074829 0.879 98.999573 8.361 102.046356 1.06 103.054161 19.735001 104.062004 3.558 105.044685 2.7 107.047867 0.179 108.055611 6.905 110.060112 0.511 114.033875 0.174 115.054466 0.338 116.049423 0.347 116.061829 0.42 118.039948 37.167999 118.04203 0.57 118.044899 0.372 119.04776 0.314 119.085548 0.669 120.055618 0.482 121.064873 0.237 125.009888 0.353 125.015228 61.665001 125.017357 0.918 125.019417 0.602 125.024185 0.869 125.0364 0.49 133.063431 0.202 134.058899 0.27 135.042969 0.249 135.060394 0.43 135.066513 96.204002 135.068817 1.809 135.072586 0.819 135.076294 1.141 135.090378 0.508 136.050568 8.657 139.005722 0.227 139.030914 35.424999 139.033386 0.205 139.040741 0.345 141.044769 0.194 142.052429 0.215 143.060303 0.299 147.052979 0.301 147.066544 14.12 147.076859 0.284 147.080368 0.292 148.074341 0.246 149.082016 0.328 149.704453 0.239 149.70816 0.483 149.71524 0.59 149.717819 0.45 149.720352 0.481 149.729294 0.176 151.031021 5.332 158.071243 0.412 159.055252 0.171 159.066452 0.247 161.045837 0.264 168.055695 1.182 169.041748 4.695 170.07135 2.19 171.066574 0.678 172.074417 1.002 173.515503 0.336 173.518478 0.437 173.521622 0.56 173.524307 0.652 180.055573 0.231 185.082275 0.505 186.090302 0.218 187.097946 7.039 188.08194 0.185 195.066574 0.293 196.074402 0.6 197.08226 11.679 198.068314 0.443 199.09819 4.995 201.114014 1.299 214.108948 0.21 215.093063 49.081001 215.104965 0.239 216.125 3.717 226.109604 0.392 227.093262 3.868 244.119812 4.678 248.085495 0.269 261.146149 4.253 266.094666 7.933 316.110016 0.738 412.153992 3.224 429.180634 38.327999 END IONS BEGIN IONS TITLE=CCMSLIB00010143566 PEPMASS=429.18 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=MCE-DRUG NAME=AZD5363 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 INCHIAUX=JDUBGYFRJFOXQC-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143566 SCANS=13842 44.013157 0.958 44.049454 1.313 47.685276 0.775 47.688004 0.581 53.038464 0.512 55.05415 4.783 65.038376 0.273 67.041481 0.773 70.064964 2.582 80.049294 0.468 81.033676 0.234 82.06501 11.284 95.048996 0.32 98.059959 100.0 98.06633 1.463 98.071404 1.063 98.074829 0.879 103.054123 5.449 110.060112 0.511 115.054466 0.338 116.061829 0.42 118.040024 0.868 119.085548 0.669 125.015228 54.417 125.024185 0.869 125.0364 0.49 135.042969 0.249 135.066528 68.419998 135.076294 1.141 135.090378 0.508 136.050659 0.354 139.03093 35.424999 139.040741 0.345 147.052979 0.301 147.066559 14.12 147.076859 0.284 147.080368 0.292 148.074387 0.246 149.082016 0.328 151.031021 5.332 169.041748 4.695 170.071182 0.296 173.515503 0.336 173.518478 0.437 173.521622 0.56 187.098145 1.139 197.082489 2.472 198.068314 0.443 199.09819 4.995 201.114014 1.299 215.093262 28.870001 216.125031 3.717 226.109604 0.392 227.093262 3.868 244.119812 4.678 248.085495 0.269 261.146149 4.253 266.094666 7.933 316.110016 0.738 412.153992 3.224 429.180634 38.327999 END IONS BEGIN IONS TITLE=CCMSLIB00010143567 PEPMASS=429.18 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=MCE-DRUG NAME=AZD5363 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 INCHIAUX=JDUBGYFRJFOXQC-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143567 SCANS=13843 44.0131 1.043 44.049419 1.43 53.038464 0.558 55.054108 5.208 65.038376 0.297 67.041481 0.842 70.064926 2.812 80.049294 0.509 81.033676 0.255 82.064941 12.287 95.048996 0.349 98.059875 100.0 98.066559 1.257 98.071388 1.158 98.074646 0.901 103.054115 5.933 110.060081 0.556 115.054466 0.368 116.061829 0.458 118.040024 0.946 119.085594 0.36 125.015175 59.254002 125.024185 0.946 125.0364 0.534 135.066483 74.501999 135.076294 1.242 135.090286 0.553 136.050659 0.386 139.030869 38.574001 139.040741 0.376 147.052826 0.277 147.066513 15.375 147.076859 0.309 148.074387 0.268 149.082016 0.358 151.030991 3.131 169.041504 0.94 170.071182 0.322 173.515503 0.366 187.098206 1.241 197.082489 2.692 199.098206 5.439 201.113892 1.415 215.093353 14.575 216.125473 0.862 227.093277 0.922 244.119507 0.689 261.146149 1.182 END IONS BEGIN IONS TITLE=CCMSLIB00010143568 PEPMASS=429.18 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=MCE-DRUG NAME=AZD5363 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 INCHIAUX=JDUBGYFRJFOXQC-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143568 SCANS=13844 47.685276 2.022 47.688004 1.517 82.065147 1.446 98.060005 14.546 119.085419 1.746 125.015335 4.357 135.066544 16.833 139.031143 2.948 147.065933 0.94 151.030945 1.327 169.041763 3.37 173.518478 1.14 198.068314 1.157 215.09314 40.390999 216.124893 9.697 227.09317 1.436 244.11972 7.988 261.146118 9.079 266.094574 20.698 412.154083 8.412 429.180603 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143569 PEPMASS=429.18 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=MCE-DRUG NAME=AZD5363 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 INCHIAUX=JDUBGYFRJFOXQC-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143569 SCANS=13845 44.013344 0.3 44.049557 0.417 55.054276 1.489 70.065094 0.747 82.065117 7.143 98.060028 100.0 98.066147 1.463 98.071426 0.812 98.075005 0.879 103.054153 0.798 110.06015 0.383 119.085716 0.43 125.015305 38.394001 135.042969 0.249 135.066589 58.626999 135.0905 0.334 139.031021 24.482 147.053116 0.301 147.06665 10.09 147.080368 0.292 151.031052 5.332 169.041794 4.695 173.521622 0.56 187.097916 0.276 197.08252 0.403 199.09816 3.94 201.114365 0.452 215.093277 28.870001 216.125092 1.935 226.109604 0.392 227.093262 3.868 244.119904 4.678 248.085495 0.269 261.146149 4.253 266.094788 4.97 316.110016 0.738 412.153198 0.314 429.183228 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010143575 PEPMASS=685.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ceftaroline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 INCHI=InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 INCHIAUX=ZCCUWMICIWSJIX-NQJJCJBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143575 SCANS=13851 51.022972 2.104 51.751263 0.284 63.022923 0.447 65.038582 1.188 66.046432 0.289 75.022934 0.373 76.018257 0.295 76.030724 1.144 77.038551 0.574 79.054237 0.346 81.057304 1.03 89.038567 0.57 90.046387 0.358 91.054214 1.038 92.049416 0.529 93.057289 4.556 95.049179 0.314 102.033806 0.38 103.041626 0.791 104.049469 0.474 105.057281 0.872 107.072914 6.001 109.01059 0.441 116.049301 0.302 117.057274 1.973 118.052536 0.645 118.065071 18.997999 119.060341 1.923 119.072899 0.46 120.04435 0.506 121.010651 0.704 122.005867 3.454 122.018433 1.154 125.029335 1.636 132.068161 0.671 133.075897 1.998 134.005905 0.424 135.013733 1.019 136.02153 0.846 137.029297 0.35 138.037216 0.474 138.966949 0.29 143.060349 1.048 144.080734 0.536 145.075958 3.829 148.0215 1.548 149.016846 0.359 149.029343 26.114 149.713882 0.709 149.716278 1.601 149.72052 1.049 150.037155 10.226 151.044998 3.837 163.03244 0.524 164.040054 0.307 165.048141 0.447 165.977997 0.764 166.98584 0.344 171.091766 1.877 173.515121 0.734 173.518555 1.299 173.521271 0.724 173.524414 1.637 173.526581 1.122 173.533417 0.778 174.024734 0.336 175.032547 7.893 176.04039 1.412 177.048187 5.631 179.993713 0.394 190.056244 1.443 191.981018 5.452 201.048187 0.905 202.043457 1.003 202.055878 0.437 203.063965 0.414 205.996841 0.298 206.993103 0.774 206.995438 0.527 207.004593 100.0 207.013748 0.484 207.016022 0.625 208.000549 0.403 208.012421 85.184998 208.021606 0.483 208.023804 0.58 208.983841 0.473 209.020264 37.054001 212.027725 0.481 218.074783 3.569 221.02066 0.635 228.05925 2.882 229.067047 5.463 230.074966 2.474 235.035828 0.681 253.067032 0.689 256.054291 0.594 260.031219 2.578 261.038361 0.677 262.046875 19.855 273.03949 1.947 279.007599 0.908 288.026489 0.82 289.034332 3.051 306.01944 2.699 333.024719 1.083 362.033478 0.849 605.051697 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010143576 PEPMASS=685.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ceftaroline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 INCHI=InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 INCHIAUX=ZCCUWMICIWSJIX-NQJJCJBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143576 SCANS=13852 107.072609 1.067 118.064957 25.365 133.075317 1.169 145.075577 1.358 149.029266 1.588 149.72052 1.878 150.036972 2.926 151.045288 1.57 173.515121 1.314 173.518555 2.326 173.524063 1.885 173.533417 1.393 176.040436 2.529 177.048264 6.677 190.056244 2.584 201.047958 1.083 202.043411 1.796 207.004715 60.248001 208.01265 100.0 209.020462 35.339001 218.074844 1.982 221.02066 1.137 228.059296 5.159 229.0672 6.212 230.075287 2.342 235.035828 1.219 253.067032 1.234 260.031219 4.616 261.038391 1.211 262.04715 24.778999 273.03949 3.486 279.007599 1.625 288.026489 1.468 289.034485 5.462 306.01944 4.833 333.024719 1.939 362.033478 1.52 605.051697 1.192 END IONS BEGIN IONS TITLE=CCMSLIB00010143577 PEPMASS=685.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ceftaroline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 INCHI=InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 INCHIAUX=ZCCUWMICIWSJIX-NQJJCJBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143577 SCANS=13853 118.065071 17.59 149.72052 21.688999 173.524063 21.774 208.012741 100.0 209.020477 49.632999 262.04718 29.264999 289.033966 13.328 333.025787 13.966 END IONS BEGIN IONS TITLE=CCMSLIB00010143578 PEPMASS=685.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ceftaroline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 INCHI=InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 INCHIAUX=ZCCUWMICIWSJIX-NQJJCJBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143578 SCANS=13854 107.072609 1.067 118.064842 25.365 133.075317 1.169 145.075577 1.358 149.029266 1.588 150.036972 2.926 151.045288 1.57 173.515121 1.314 173.533417 1.393 176.040436 2.529 177.048187 6.677 190.056244 2.584 201.047958 1.083 202.043411 1.796 207.004715 60.248001 208.012543 100.0 209.020386 35.339001 218.074844 1.982 221.02066 1.137 228.059296 5.159 229.0672 6.212 230.075287 2.342 235.035828 1.219 253.067032 1.234 260.031128 4.616 262.046997 4.676 273.039673 3.486 279.007599 1.625 306.019226 1.319 END IONS BEGIN IONS TITLE=CCMSLIB00010143579 PEPMASS=685.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ceftaroline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 INCHI=InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 INCHIAUX=ZCCUWMICIWSJIX-NQJJCJBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143579 SCANS=13855 118.065193 12.774 173.518555 2.645 177.048508 2.585 208.012772 100.0 209.020554 35.264 228.05928 2.067 260.031372 2.82 261.038391 1.377 262.04718 28.176001 273.039062 1.626 288.026489 1.669 289.034576 6.211 306.019501 5.495 333.024048 2.205 362.033478 1.729 605.051697 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010143580 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143580 SCANS=13856 41.038643 0.629 42.033897 2.108 44.049534 0.844 50.26255 0.212 53.038609 0.344 55.054226 7.212 56.049294 0.458 57.013515 0.944 62.263283 0.205 63.022903 0.822 68.049431 0.441 69.069847 0.63 70.065048 4.056 74.015175 0.205 75.004028 0.218 76.030754 0.217 78.046356 0.255 81.013481 1.595 82.065048 0.427 83.029099 0.338 83.072884 0.302 84.08065 0.939 85.007179 0.173 86.015175 0.198 87.022888 1.474 95.049179 0.171 96.080635 2.691 98.015068 0.447 98.096352 27.551001 98.09919 0.273 102.046371 0.707 105.013481 1.95 107.029106 0.736 110.015083 0.472 110.096306 3.747 111.022911 1.182 111.104195 2.424 115.054153 0.187 122.015129 0.439 123.02301 0.203 124.111992 2.904 125.019714 0.174 125.119858 0.859 126.046387 0.945 128.062012 0.672 129.013489 1.187 131.029114 0.843 131.999496 0.191 134.015106 0.531 135.022919 0.405 138.127625 0.274 139.054047 0.27 149.019867 0.203 149.698257 0.173 149.700989 0.409 149.706223 0.508 149.709839 0.332 149.712341 0.801 149.715164 1.284 149.718079 0.799 149.721039 0.559 149.723465 0.608 149.726776 0.351 149.73201 0.288 149.748367 0.186 150.046417 2.569 151.035355 3.592 151.05426 0.705 152.054901 0.363 152.062027 64.866997 152.064697 0.52 152.069366 0.485 153.013428 0.523 155.029144 0.885 156.037048 0.231 158.015152 0.262 161.038605 4.103 162.046463 0.252 163.05426 0.602 164.062012 0.651 165.069946 2.801 166.078171 0.393 168.037323 0.213 169.06485 4.69 170.05278 0.662 173.515854 0.694 173.521774 0.874 173.524429 1.081 173.526764 0.458 173.533432 0.553 174.046478 0.404 175.035492 3.041 176.062195 1.987 177.069992 2.284 178.077789 35.84 178.086838 0.191 179.029251 5.063 179.060486 0.937 179.07634 0.281 179.085587 45.306999 179.094788 0.336 179.104126 0.373 180.037079 4.06 180.057098 1.126 181.044876 17.452 182.05278 0.405 183.060715 0.242 186.046783 0.247 187.054245 1.354 188.062119 0.722 189.069931 4.756 190.077713 2.305 191.085571 7.208 192.080795 0.927 193.101334 1.087 195.041626 0.368 197.019714 0.91 198.027649 0.882 198.046478 0.252 199.035461 6.053 200.04335 4.545 200.062256 1.167 201.029114 0.389 201.040115 0.702 201.042267 0.566 201.051086 96.086998 201.057053 0.203 201.059998 0.404 201.062134 0.683 201.065216 0.358 201.070007 0.498 202.077835 1.982 203.085556 1.208 204.038208 0.288 204.093536 1.948 217.101379 0.484 219.117065 12.232 220.049728 1.001 221.05751 10.439 221.063553 0.168 221.132614 2.196 222.071442 0.919 228.092941 0.194 229.046112 1.742 229.101303 0.42 242.077728 0.419 248.143936 0.775 248.992035 0.348 249.036957 0.673 249.052338 100.0 262.084106 5.128 290.079193 0.67 302.19104 0.726 304.093964 0.53 318.110352 2.218 332.125793 3.19 346.141266 1.84 361.151703 0.897 429.214874 4.425 694.287598 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010143581 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143581 SCANS=13857 55.054131 2.975 56.049294 0.827 70.064995 5.243 82.065018 0.772 84.080643 1.697 96.080582 2.707 98.096306 34.695 110.096222 2.224 111.104286 2.486 124.112038 4.352 125.119911 1.143 152.06218 2.83 165.070023 5.06 166.078445 0.711 173.515854 1.253 173.521484 1.579 173.525375 1.445 173.533432 1.0 178.078156 2.493 179.085617 31.966 179.104126 0.673 191.085587 3.041 193.101471 1.807 201.029114 0.703 201.051331 28.714001 219.117203 10.478 221.057861 3.224 221.132599 3.969 229.045471 0.693 248.144363 1.057 248.992035 0.628 249.052414 100.0 262.084412 9.266 290.079193 1.21 302.19104 1.313 304.093964 0.958 318.110535 4.008 332.125793 5.764 346.141266 3.325 361.151703 1.62 429.214844 7.996 694.287598 1.313 END IONS BEGIN IONS TITLE=CCMSLIB00010143582 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143582 SCANS=13858 55.054089 4.612 56.049294 1.282 70.064926 8.126 82.065018 1.196 84.080582 1.865 96.080566 4.196 98.096222 26.599001 110.09613 3.447 111.104263 2.581 124.111931 5.492 125.119827 1.298 152.06218 4.386 165.070068 7.843 166.078445 1.101 173.521484 2.448 173.5327 1.549 178.078171 3.864 179.085678 49.543999 191.085724 4.713 193.10141 2.8 201.029114 1.089 201.051331 44.502998 219.117447 8.448 221.057861 4.997 221.132339 1.087 229.045471 1.075 249.052628 100.0 262.084503 14.361 318.111847 1.075 END IONS BEGIN IONS TITLE=CCMSLIB00010143583 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143583 SCANS=13859 173.515182 66.824997 173.525375 100.0 173.533447 64.876999 694.287598 90.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010143584 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143584 SCANS=13860 55.054237 1.243 70.065071 4.287 84.080688 1.697 96.080612 1.389 98.096352 34.695 110.096451 0.932 111.104301 2.486 124.112122 4.352 125.11998 1.143 165.069946 3.759 173.516388 1.253 173.534485 0.687 178.078064 0.681 179.085541 31.841 179.104126 0.673 191.085205 1.158 193.101547 1.322 201.051315 4.14 219.117081 10.478 221.132645 3.969 248.144363 1.057 248.992035 0.628 249.052277 100.0 262.084229 5.598 290.079193 1.21 302.19104 1.313 304.093964 0.958 318.110321 4.008 332.125793 5.764 346.141266 3.325 361.151703 1.62 429.214844 7.996 END IONS BEGIN IONS TITLE=CCMSLIB00010143585 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143585 SCANS=13861 55.054089 4.612 56.049294 1.282 70.064926 8.126 82.065018 1.196 84.080582 1.865 96.080566 4.196 98.096222 26.599001 110.09613 3.447 111.104263 2.581 124.111931 5.492 125.119827 1.298 152.06218 4.386 165.070068 7.843 166.078445 1.101 173.521484 2.448 178.078171 3.864 179.085693 49.543999 191.085724 4.713 193.10141 2.8 201.029114 1.089 201.051331 44.502998 219.117447 8.448 221.057861 4.997 221.132339 1.087 229.045471 1.075 249.052643 100.0 262.084473 14.361 318.111847 1.075 END IONS BEGIN IONS TITLE=CCMSLIB00010143587 PEPMASS=694.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomitapide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) INCHIAUX=MBBCVAKAJPKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143587 SCANS=13863 55.054237 1.243 70.065071 4.287 84.080688 1.697 96.080612 1.389 98.096382 34.695 110.096451 0.932 111.104301 2.486 124.112122 4.352 125.11998 1.143 165.069946 3.759 173.516785 1.229 178.078064 0.681 179.085571 31.841 179.104126 0.673 191.085205 1.158 193.101547 1.322 201.051315 4.14 219.117035 10.478 221.132645 3.969 248.144363 1.057 248.992035 0.628 249.052261 100.0 262.084106 5.598 290.079193 1.21 302.19104 1.313 304.093964 0.958 318.110321 4.008 332.125793 5.764 346.141266 3.325 361.151703 1.62 429.214844 7.996 END IONS BEGIN IONS TITLE=CCMSLIB00010143588 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143588 SCANS=13864 53.038612 0.399 63.022926 0.695 65.038559 14.806 67.041664 0.198 68.013054 0.566 70.522125 0.197 78.033821 0.321 79.041611 0.251 80.049438 2.768 81.033447 1.537 82.065094 0.551 83.049118 0.181 90.033806 0.773 92.049431 1.543 93.033478 1.948 94.041275 0.587 105.044693 0.67 106.028755 0.316 107.060318 0.514 108.044357 4.481 109.052177 2.359 110.059998 3.085 111.044022 5.658 115.054199 0.973 116.049416 0.271 117.044701 0.526 118.02874 0.198 119.036591 0.185 120.04435 4.674 121.028351 0.4 121.039597 2.07 127.054207 0.314 128.049454 0.379 133.039627 0.681 133.052277 0.21 134.047455 1.119 135.055267 2.868 136.039276 0.333 140.049454 0.634 142.06514 0.618 144.055679 0.252 145.039627 4.481 145.064804 0.61 146.023636 0.215 146.034882 0.276 146.04747 0.29 146.060059 0.34 147.055252 0.393 148.039261 0.862 149.707153 0.318 149.709564 0.443 149.712585 0.282 149.715485 0.978 149.717957 0.81 149.720871 0.193 149.723602 0.422 149.730896 0.265 152.049454 0.276 152.062103 0.2 153.044846 0.188 153.057281 0.781 154.065125 1.37 155.049133 0.194 155.060303 0.604 156.044403 0.275 156.068039 0.247 157.076035 0.202 158.060181 0.236 159.055359 0.341 160.050644 0.199 161.034683 0.411 161.058319 0.505 161.07106 0.217 162.042267 0.336 162.05513 0.198 162.066269 0.368 163.050217 1.478 164.049484 0.791 165.044815 0.265 167.060516 0.418 168.068298 0.906 169.052353 0.201 169.076141 1.732 170.060135 2.908 171.019348 0.292 171.055359 0.359 172.063187 0.2 172.075775 0.295 173.034698 2.26 173.071075 0.657 173.52182 0.442 173.524094 0.46 173.526459 0.267 174.078812 0.23 175.050262 0.522 178.052719 0.431 179.060501 3.418 180.044479 0.424 180.055679 0.462 180.068283 0.573 181.063736 0.233 181.076157 0.857 182.060181 1.539 183.068085 0.365 184.063324 0.429 185.071045 1.154 186.054962 0.194 187.050308 0.367 188.045471 0.378 189.02948 0.73 189.053375 0.326 190.061279 1.407 191.045151 0.595 191.06041 0.698 192.068146 0.233 194.071381 2.276 195.055389 3.262 195.079117 0.583 196.063248 0.624 196.087067 0.822 197.071014 2.835 198.078842 0.789 199.086685 1.421 200.070496 0.227 201.065994 0.886 202.073776 0.344 205.063766 0.201 206.071457 4.554 207.055496 1.066 207.079269 5.108 208.039459 0.243 208.0634 0.724 208.087158 1.534 209.05864 0.735 209.071167 1.845 210.066437 0.53 210.078827 0.261 212.082092 0.331 213.066086 1.005 215.045395 0.322 218.071655 0.3 219.055511 0.303 219.079193 0.229 222.066391 2.714 223.074249 8.552 224.082047 25.356001 225.066086 1.827 225.089935 3.414 226.073959 0.68 226.097702 1.355 227.081757 3.225 234.066391 1.431 235.050552 0.509 235.07428 4.282 236.082031 22.893999 237.066055 9.187 237.089813 10.547 238.050568 0.186 238.061249 1.451 238.097672 2.749 240.065552 0.405 240.076691 0.199 241.060959 0.726 242.069031 0.244 246.066147 0.273 250.061234 0.222 251.069122 1.366 252.076935 26.719 253.061005 0.422 253.084717 4.858 254.077087 0.236 254.086212 0.225 254.092529 34.306 255.076569 1.988 255.100479 0.289 262.061157 0.388 263.044983 0.229 264.076904 9.713 265.060974 1.677 280.072052 2.2 281.079498 0.182 282.064056 0.197 282.069153 0.548 282.072815 0.372 282.080627 0.975 282.087585 83.214996 282.102112 0.455 282.105713 0.576 283.095428 13.883 298.040405 0.667 298.118774 100.0 298.179993 0.45 298.1987 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010143589 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143589 SCANS=13865 109.052094 0.715 110.059708 0.484 135.055084 0.533 173.521942 0.442 175.050018 0.401 190.061325 1.407 198.078644 0.518 224.082214 3.157 225.090042 1.236 227.082047 0.621 236.082489 1.605 237.089844 2.212 252.077148 2.781 253.084793 4.039 254.092606 11.761 264.077545 0.838 280.07196 0.633 282.087708 47.895 283.09552 10.537 298.040405 0.667 298.118774 100.0 298.179993 0.45 298.1987 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010143590 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143590 SCANS=13866 109.052094 1.866 110.059708 1.265 135.055084 1.391 173.521942 1.153 175.050018 1.048 190.061249 1.938 198.078644 1.354 224.082184 8.243 225.090042 3.228 227.082047 1.623 236.082611 4.189 237.08992 5.775 252.077133 7.262 253.085205 5.653 254.092773 29.209 264.077545 2.189 280.07196 1.653 282.088013 100.0 283.096527 2.433 298.119507 2.288 END IONS BEGIN IONS TITLE=CCMSLIB00010143591 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143591 SCANS=13867 282.088501 0.51 283.095612 0.84 298.040405 0.667 298.118774 100.0 298.179993 0.45 298.1987 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010143592 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143592 SCANS=13868 190.061356 2.937 224.082413 1.064 236.082153 1.35 237.089767 4.523 252.077225 1.4 253.084579 8.434 254.092453 24.556 264.077545 1.417 282.087463 100.0 283.095428 22.0 298.118744 46.528999 END IONS BEGIN IONS TITLE=CCMSLIB00010143593 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143593 SCANS=13869 109.052094 1.866 110.059708 1.265 135.055084 1.391 173.522705 1.153 175.050018 1.048 190.061295 1.938 198.078644 1.354 224.082352 8.243 225.090118 3.228 227.082047 1.623 236.082672 4.189 237.090195 5.775 252.077316 7.262 253.085159 5.653 254.092896 29.209 264.077545 2.189 280.07196 1.653 282.088257 100.0 283.096527 2.433 298.119507 2.288 END IONS BEGIN IONS TITLE=CCMSLIB00010143594 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=MCE-DRUG NAME=JANEX-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1 INCHI=InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19) INCHIAUX=HOZUXBLMYUPGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143594 SCANS=13870 282.088501 0.51 283.095612 0.84 298.040405 0.667 298.118744 100.0 298.179993 0.45 298.1987 0.676 END IONS BEGIN IONS TITLE=CCMSLIB00010143595 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143595 SCANS=13871 41.038643 0.298 41.24184 0.114 41.243885 0.139 42.033951 0.087 43.02914 0.167 44.128567 0.234 44.130707 0.207 46.019936 0.63 46.022572 0.655 50.015137 0.123 51.022968 0.885 53.038647 0.19 54.033871 0.091 56.0494 0.121 62.015102 0.118 63.022942 0.982 65.038544 9.456 68.049446 0.201 77.038597 0.079 78.033821 0.458 79.029037 0.068 79.054161 0.147 80.0494 0.287 81.033531 0.068 82.028603 0.613 82.065033 0.523 91.046852 0.297 91.0541 100.0 91.056786 0.329 91.060204 1.136 91.064362 1.403 91.067184 0.94 91.071465 0.388 91.075012 0.217 93.044647 0.055 94.052536 0.096 94.064812 0.132 95.04911 0.303 95.060303 1.034 96.044357 0.268 96.068253 0.077 103.054207 0.217 105.044731 0.112 106.028801 0.18 106.05246 0.071 106.065002 3.425 107.060204 0.185 109.075851 0.252 110.05999 0.352 118.065033 0.057 119.085495 0.288 120.055626 0.61 121.063377 0.15 121.075912 0.196 122.071297 0.472 123.05526 1.167 123.079124 0.213 128.049469 0.165 128.061905 0.147 129.057312 0.087 130.065155 3.122 131.072922 0.761 132.08075 0.933 136.087143 0.213 137.070877 1.348 141.069641 0.368 143.060333 0.081 143.085449 0.352 144.080841 1.452 145.088821 0.311 146.060013 0.126 148.076309 0.111 149.709198 0.111 149.710785 0.056 149.712769 0.234 149.715546 0.462 149.718765 0.261 149.720566 0.103 149.723282 0.129 150.066208 0.22 151.074005 0.45 153.057327 0.141 154.065186 0.294 155.060364 0.767 156.068146 0.128 157.076096 2.468 158.060028 0.774 158.096085 0.124 167.072464 0.162 168.080902 3.018 169.076202 0.288 170.071365 0.172 172.086609 0.146 173.516876 0.129 173.521957 0.211 173.524567 0.223 173.52916 0.139 173.531586 0.127 178.077408 0.141 179.085846 0.137 183.055908 0.342 185.107559 1.843 195.09227 0.182 197.082397 0.198 203.086441 0.164 204.080399 0.134 205.076126 0.063 205.089127 0.131 206.096802 0.208 208.087082 0.16 210.10318 0.56 218.096954 0.53 219.092422 0.151 220.112564 1.131 221.095779 0.155 222.089783 0.11 222.102905 0.098 222.128387 0.421 223.098251 0.075 224.119415 0.132 225.126633 0.308 232.087112 0.19 233.10759 0.285 234.09053 0.144 234.103012 0.45 235.098495 0.214 236.105942 0.097 236.118683 0.731 245.107834 0.852 247.097549 0.166 247.123718 0.356 248.106445 0.976 249.113785 2.646 250.121689 5.831 251.129456 1.045 252.137253 0.417 260.117523 0.109 261.114471 0.129 263.129333 0.324 265.14447 0.152 277.109039 0.63 278.116882 1.417 279.092133 0.118 279.124664 6.378 280.086945 0.062 280.132416 14.988 292.122406 0.121 293.139465 0.841 307.119659 0.301 310.105591 0.13 312.149658 0.124 314.166412 0.194 322.132202 0.333 323.137848 0.419 324.140594 0.281 339.161285 4.345 340.168396 0.121 341.176361 10.767 367.156036 1.398 369.17157 1.918 371.187225 8.002 384.181946 0.569 397.166565 12.126 414.064178 0.293 414.093597 0.241 414.142761 0.605 414.194122 36.175999 414.323608 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010143596 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143596 SCANS=13872 41.24184 0.114 41.243885 0.139 44.128197 0.234 44.130707 0.207 46.019936 0.63 46.022572 0.655 56.04932 0.121 65.038467 2.756 68.049393 0.152 79.054161 0.147 80.049347 0.287 82.028603 0.613 82.065018 0.523 91.046852 0.297 91.054062 100.0 91.060242 1.136 91.064362 1.403 91.067184 0.94 91.071465 0.388 91.075012 0.217 94.064812 0.132 95.060234 1.034 96.044312 0.199 106.028809 0.112 106.065002 3.425 107.060204 0.185 109.075851 0.252 110.05999 0.352 119.085495 0.288 120.05571 0.161 121.075912 0.196 122.07132 0.392 123.055252 1.167 123.079163 0.203 128.061905 0.147 130.06517 3.122 131.072906 0.761 132.08075 0.933 136.087143 0.213 137.070877 1.348 141.069641 0.368 143.085449 0.352 144.080841 1.452 145.088821 0.311 148.076309 0.111 151.073959 0.45 153.057327 0.141 154.065186 0.294 155.060501 0.128 157.076111 2.468 158.060028 0.774 158.096085 0.124 167.072464 0.162 168.080902 3.018 169.076202 0.288 172.086609 0.146 173.516876 0.129 173.521362 0.211 173.525925 0.215 173.52916 0.139 173.531586 0.127 178.077408 0.141 179.085846 0.137 183.055908 0.342 185.107574 1.843 195.09227 0.182 197.082397 0.198 203.086441 0.164 204.080399 0.134 205.089127 0.131 206.096802 0.208 210.10318 0.56 218.096954 0.53 219.092422 0.151 220.112564 1.131 221.095779 0.155 222.089783 0.11 222.128387 0.421 224.119415 0.132 225.126633 0.308 233.10759 0.285 234.103043 0.45 235.098877 0.214 236.118683 0.731 245.107834 0.852 247.097549 0.166 247.123718 0.356 248.106445 0.976 249.114029 2.542 250.12178 5.831 251.129639 1.045 252.137283 0.417 260.117523 0.109 261.114471 0.129 263.129333 0.324 265.14447 0.152 277.109039 0.63 278.116882 1.417 279.124786 6.378 280.132477 14.988 292.122406 0.121 293.139435 0.841 307.119659 0.301 310.105591 0.13 312.149658 0.124 314.166412 0.194 322.132202 0.333 323.137848 0.419 324.140594 0.281 339.161285 4.345 340.168396 0.121 341.176483 10.767 367.156036 1.398 369.17157 1.918 371.187256 8.002 384.181946 0.569 397.166809 12.126 414.064178 0.293 414.093597 0.241 414.142761 0.605 414.194122 36.175999 414.323608 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010143597 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143597 SCANS=13873 56.04932 0.121 65.03846 2.756 68.049393 0.152 79.054161 0.147 80.049347 0.287 82.028625 0.613 82.065018 0.523 91.046852 0.297 91.054077 100.0 91.06028 1.136 91.064362 1.403 91.067184 0.94 91.071449 0.388 91.075012 0.217 94.064697 0.132 95.060257 1.034 96.044312 0.199 106.028809 0.112 106.065025 3.425 107.060204 0.185 109.075851 0.252 110.060005 0.352 119.085464 0.188 120.05571 0.161 121.075912 0.196 122.071381 0.392 123.055283 1.167 123.079163 0.203 128.061905 0.147 130.06517 3.122 131.072906 0.761 132.080765 0.933 136.087143 0.213 137.070892 1.348 141.069641 0.368 143.085449 0.352 144.080872 1.452 145.088821 0.311 148.076309 0.111 151.074036 0.45 153.057327 0.141 154.065292 0.294 155.060501 0.128 157.076126 2.468 158.060089 0.774 158.096085 0.124 167.072464 0.162 168.080963 3.018 169.076202 0.288 172.086609 0.146 173.525925 0.215 178.077408 0.141 179.085846 0.137 183.056442 0.342 185.10762 1.843 195.09227 0.182 197.082397 0.198 203.086441 0.164 204.080399 0.134 205.089127 0.131 206.096802 0.208 210.103348 0.56 218.096863 0.53 219.092422 0.151 220.112671 1.131 221.095779 0.155 222.089783 0.11 222.12851 0.414 224.119415 0.132 225.126633 0.308 233.107544 0.285 234.103043 0.45 235.098877 0.214 236.118866 0.731 245.107971 0.852 247.097549 0.166 247.123718 0.356 248.106445 0.976 249.114105 2.542 250.121872 5.831 251.129868 1.045 252.137634 0.417 260.117523 0.109 261.114471 0.129 263.129669 0.324 265.143829 0.125 277.10907 0.63 278.117096 1.417 279.124969 6.378 280.132843 6.517 292.122406 0.121 293.138245 0.251 307.11972 0.292 310.105591 0.13 312.149658 0.124 314.166412 0.194 322.132965 0.333 323.136902 0.166 324.140594 0.281 339.161469 4.345 340.168396 0.121 341.17691 4.346 367.156494 1.26 369.171906 1.552 371.187744 0.437 397.167145 1.655 END IONS BEGIN IONS TITLE=CCMSLIB00010143598 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143598 SCANS=13874 46.019936 1.743 46.022572 1.809 91.054077 0.931 119.085464 0.797 173.516876 0.358 173.521362 0.583 280.133667 0.511 371.187927 12.466 397.167603 13.431 414.064178 0.811 414.093597 0.666 414.142761 1.671 414.194153 100.0 414.323608 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010143599 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143599 SCANS=13875 41.24184 0.261 41.243885 0.319 44.128197 0.536 44.130707 0.472 65.03849 1.097 82.028557 0.588 91.054039 100.0 91.06015 0.992 91.064369 1.539 91.067184 0.815 91.071495 0.415 94.064957 0.251 95.060165 0.678 106.064934 2.567 109.075844 0.289 110.059952 0.362 119.085587 0.413 122.071136 0.28 123.055183 1.26 130.06517 1.534 132.080688 0.831 137.070862 3.029 144.08075 0.893 151.073669 0.306 154.064926 0.259 157.07608 1.257 158.05983 0.57 168.080734 2.524 173.52916 0.318 173.531586 0.291 183.054626 0.32 185.107498 3.217 210.102859 0.716 218.097137 0.631 220.112335 1.286 222.128265 0.963 233.107697 0.285 236.117935 0.412 245.107559 0.968 247.123703 0.44 249.113724 1.269 250.121536 4.475 251.128891 0.729 252.136765 0.649 263.128937 0.583 265.14502 0.349 277.108856 0.368 278.116547 1.858 279.124542 9.939 280.132294 34.279999 293.139771 1.922 307.119598 0.688 322.131287 0.637 323.138214 0.958 339.160828 3.778 341.176331 24.625999 367.15564 3.198 369.171295 4.387 371.186859 18.301001 384.181946 1.302 397.166443 27.735001 414.192474 1.124 END IONS BEGIN IONS TITLE=CCMSLIB00010143600 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143600 SCANS=13876 56.04932 0.121 65.03846 2.756 68.049393 0.152 79.054161 0.147 80.049347 0.287 82.028625 0.613 82.065018 0.523 91.046852 0.297 91.054077 100.0 91.06028 1.136 91.064362 1.403 91.067184 0.94 91.071449 0.388 91.075012 0.217 94.064697 0.132 95.060257 1.034 96.044312 0.199 106.028809 0.112 106.065025 3.425 107.060204 0.185 109.075851 0.252 110.060005 0.352 119.085464 0.188 120.05571 0.161 121.075912 0.196 122.071381 0.392 123.055283 1.167 123.079163 0.203 128.061905 0.147 130.06517 3.122 131.072906 0.761 132.080765 0.933 136.087143 0.213 137.070892 1.348 141.069641 0.368 143.085449 0.352 144.080872 1.452 145.088821 0.311 148.076309 0.111 151.074036 0.45 153.057327 0.141 154.065292 0.294 155.060501 0.128 157.076126 2.468 158.060089 0.774 158.096085 0.124 167.072464 0.162 168.080963 3.018 169.076202 0.288 172.086609 0.146 173.526306 0.215 178.077408 0.141 179.085846 0.137 183.056442 0.342 185.10762 1.843 195.09227 0.182 197.082397 0.198 203.086441 0.164 204.080399 0.134 205.089127 0.131 206.096802 0.208 210.103348 0.56 218.096863 0.53 219.092422 0.151 220.112671 1.131 221.095779 0.155 222.089783 0.11 222.12851 0.414 224.119415 0.132 225.126633 0.308 233.107544 0.285 234.103043 0.45 235.098877 0.214 236.118866 0.731 245.107971 0.852 247.097549 0.166 247.123718 0.356 248.106445 0.976 249.114151 2.542 250.121887 5.831 251.129868 1.045 252.137634 0.417 260.117523 0.109 261.114471 0.129 263.129669 0.324 265.143829 0.125 277.10907 0.63 278.117096 1.417 279.124939 6.378 280.132812 6.517 292.122406 0.121 293.138245 0.251 307.11972 0.292 310.105591 0.13 312.149658 0.124 314.166412 0.194 322.132965 0.333 323.136902 0.166 324.140594 0.281 339.161438 4.345 340.168396 0.121 341.17691 4.346 367.156494 1.26 369.171906 1.552 371.187744 0.437 397.167145 1.655 END IONS BEGIN IONS TITLE=CCMSLIB00010143601 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143601 SCANS=13877 46.019936 1.743 46.022572 1.809 91.054077 0.931 119.085464 0.797 173.521362 0.583 280.133667 0.511 371.187927 12.466 397.167603 13.431 414.064178 0.811 414.093597 0.666 414.142761 1.671 414.194153 100.0 414.323608 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010143602 PEPMASS=414.192 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=MCE-DRUG NAME=CB-5083 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143602 SCANS=13878 41.24184 0.261 41.243885 0.319 44.128197 0.536 44.130707 0.472 65.03849 1.097 82.028557 0.588 91.054039 100.0 91.06015 0.992 91.064369 1.539 91.067184 0.815 91.071495 0.415 94.064957 0.251 95.060165 0.678 106.064934 2.567 109.075844 0.289 110.059952 0.362 119.085587 0.413 122.071136 0.28 123.055183 1.26 130.06517 1.534 132.080688 0.831 137.070862 3.029 144.08075 0.893 151.073669 0.306 154.064926 0.259 157.07608 1.257 158.05983 0.57 168.080734 2.524 173.531586 0.291 183.054626 0.32 185.107498 3.217 210.102859 0.716 218.097137 0.631 220.112335 1.286 222.128265 0.963 233.107697 0.285 236.117935 0.412 245.107559 0.968 247.123703 0.44 249.113724 1.269 250.121536 4.475 251.128891 0.729 252.136765 0.649 263.128937 0.583 265.14502 0.349 277.108856 0.368 278.116547 1.858 279.124542 9.939 280.132263 34.279999 293.139771 1.922 307.119598 0.688 322.131287 0.637 323.138214 0.958 339.160828 3.778 341.17627 24.625999 367.15564 3.198 369.171295 4.387 371.18689 18.301001 384.181946 1.302 397.166412 27.735001 414.192474 1.124 END IONS BEGIN IONS TITLE=CCMSLIB00010143603 PEPMASS=437.136 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=MCE-DRUG NAME=Ertugliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 INCHIAUX=MCIACXAZCBVDEE-CUUWFGFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143603 SCANS=13879 51.022953 10.247 55.017864 5.665 56.964832 5.374 61.028217 14.298 68.99707 11.909 77.038536 12.881 79.020988 29.851999 89.038506 34.042 90.046303 17.84 91.038895 13.027 91.054169 6.119 95.04908 14.61 98.999504 13.003 102.046333 6.621 107.049072 89.730003 115.054176 33.43 116.061996 20.635 118.04126 4.336 125.015182 67.135002 135.080353 56.143002 144.056961 15.237 149.715149 22.239 149.718109 5.841 151.030991 4.61 152.061951 7.554 153.010208 55.993999 153.069748 13.168 154.077621 4.449 165.069992 10.102 166.077972 15.708 171.044022 13.407 172.05191 10.0 173.518204 11.766 173.523422 14.665 173.526596 8.895 179.025818 3.979 181.065002 22.940001 182.072754 13.183 201.046692 9.487 207.021011 100.0 217.041794 6.848 268.103943 10.078 269.110596 20.087999 273.067932 78.616997 437.192505 14.939 END IONS BEGIN IONS TITLE=CCMSLIB00010143604 PEPMASS=437.136 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=MCE-DRUG NAME=Ertugliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 INCHIAUX=MCIACXAZCBVDEE-CUUWFGFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143604 SCANS=13880 61.028217 14.298 79.020988 29.851999 91.038895 13.027 107.048943 34.710999 135.080292 37.604 153.010529 10.814 166.078308 9.986 173.518204 11.766 173.523438 14.665 181.065323 10.528 201.046814 9.121 207.021042 100.0 268.103943 10.078 269.110596 20.087999 273.068268 36.57 437.192505 14.939 END IONS BEGIN IONS TITLE=CCMSLIB00010143605 PEPMASS=437.136 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=MCE-DRUG NAME=Ertugliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 INCHIAUX=MCIACXAZCBVDEE-CUUWFGFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143605 SCANS=13881 61.028202 35.608002 79.020996 86.001999 107.048943 100.0 135.08049 62.791 153.010529 31.156 166.078308 28.77 173.523438 42.249001 181.065323 30.330999 201.046814 26.277 207.021194 71.848 269.110199 31.573 273.067505 26.316 END IONS BEGIN IONS TITLE=CCMSLIB00010143606 PEPMASS=437.136 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=MCE-DRUG NAME=Ertugliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 INCHIAUX=MCIACXAZCBVDEE-CUUWFGFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143606 SCANS=13882 79.021019 22.952 91.038895 13.027 135.080231 37.604 173.518204 11.766 207.021057 100.0 269.110718 20.087999 273.067932 22.174 437.192505 14.939 END IONS BEGIN IONS TITLE=CCMSLIB00010143607 PEPMASS=437.136 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=MCE-DRUG NAME=Ertugliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 INCHIAUX=MCIACXAZCBVDEE-CUUWFGFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143607 SCANS=13883 61.028233 21.094999 79.020966 41.556 107.04895 30.073999 135.0802 35.485001 207.020966 100.0 268.103943 14.869 269.110687 26.236 273.068665 53.953999 END IONS BEGIN IONS TITLE=CCMSLIB00010143613 PEPMASS=236.092 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=MCE-DRUG NAME=ISO-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CC1CC(c2ccc(O)cc2)=NO1 INCHI=InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3 INCHIAUX=AIXMJTYHQHQJLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143613 SCANS=13889 41.038647 0.552 42.033878 0.063 43.017895 12.359 43.054264 0.093 44.017723 0.059 46.51387 0.061 50.015198 0.089 51.022964 2.929 52.030788 0.212 53.002235 0.132 53.038609 1.004 54.010067 0.065 54.520374 0.222 55.017872 1.123 55.054256 0.45 56.025684 0.159 59.049065 0.278 61.02837 10.104 61.031746 0.179 63.022926 0.212 65.038551 32.564999 65.041176 0.191 66.046371 0.516 68.025658 0.214 69.03347 0.183 71.012695 8.804 71.016724 0.134 71.04911 3.811 77.038544 3.706 78.046387 0.41 79.017754 0.063 79.041641 0.156 79.054199 2.703 80.049515 0.073 81.033455 0.358 82.028732 0.103 83.049141 0.081 85.028358 0.292 89.023315 0.128 89.038574 0.259 90.046349 0.108 91.041588 0.184 91.054214 0.107 93.033485 0.456 94.041283 0.684 95.012718 0.792 95.04911 7.755 99.044052 6.19 102.046387 0.084 103.038841 13.858 103.045723 0.185 103.054199 1.931 104.049446 0.431 104.062027 0.355 105.033485 0.132 105.044716 1.144 105.057281 0.328 105.069862 0.14 106.04126 0.211 106.065056 0.249 107.03656 0.398 107.049103 30.231001 107.052803 0.32 107.056198 0.169 108.04435 0.087 108.056946 0.183 109.052223 0.646 110.036194 0.071 111.044037 5.531 111.046051 0.056 115.054276 0.209 116.049484 0.132 117.054611 0.251 117.05732 0.193 118.04126 0.109 118.065125 0.363 119.036568 0.631 119.072906 0.114 120.044373 1.521 120.056892 0.074 120.080719 0.184 121.039619 2.704 121.064651 0.091 122.060043 0.673 125.059738 0.066 128.049515 0.065 130.06514 3.028 131.049133 4.928 131.051575 0.061 131.072922 0.186 132.044403 1.459 132.056931 0.52 133.046188 0.115 133.0522 21.357 133.054657 0.313 133.058075 0.159 133.064804 0.061 134.036209 0.058 134.059982 22.121 134.062424 0.248 134.065979 0.185 134.069183 0.355 134.078339 0.145 134.084274 0.187 135.031479 2.395 136.039246 0.125 140.049469 0.096 144.044434 0.912 144.08107 0.057 145.064835 0.08 146.060028 2.966 147.067871 1.329 147.08049 0.076 148.075592 0.188 149.713379 0.095 149.715408 0.262 149.718399 0.101 150.055023 0.547 153.949432 0.206 157.052246 0.136 158.060059 8.322 159.067917 16.403999 159.075562 0.116 160.039383 2.416 160.075714 0.118 161.04718 1.086 162.055069 0.392 162.091507 0.199 171.960678 0.135 172.075989 0.079 173.523422 0.122 175.062958 2.867 176.07074 18.684999 176.079712 0.118 186.036911 0.123 186.045242 0.162 186.047424 0.08 186.055054 23.24 186.064804 0.163 190.086411 0.99 194.081467 0.174 203.0578 0.473 204.065811 0.293 218.017883 0.125 218.031876 0.429 218.041641 0.363 218.057983 0.08 218.065445 0.253 218.068878 0.751 218.071594 0.418 218.081436 100.0 218.091339 0.391 218.093842 0.496 218.097641 0.229 218.101013 0.112 218.121201 0.243 218.131226 0.38 218.145355 0.142 236.0923 7.003 END IONS BEGIN IONS TITLE=CCMSLIB00010143614 PEPMASS=236.092 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=MCE-DRUG NAME=ISO-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CC1CC(c2ccc(O)cc2)=NO1 INCHI=InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3 INCHIAUX=AIXMJTYHQHQJLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143614 SCANS=13890 41.038647 0.296 43.017883 22.365 53.03857 0.293 54.521538 0.221 55.017933 0.355 59.049065 0.504 61.028351 18.283001 61.031746 0.324 65.038551 17.589001 71.012672 15.932 71.016724 0.243 71.04908 1.872 77.038536 0.3 79.054192 1.395 85.028236 0.326 89.023315 0.231 93.033478 0.282 94.04129 0.577 95.012581 0.321 95.049095 2.131 99.043968 1.376 103.038841 25.076 103.045723 0.335 103.054092 0.985 105.044647 0.391 106.064919 0.288 107.04908 24.799 107.056198 0.306 109.052238 0.385 111.044006 6.089 117.054611 0.454 119.036568 0.402 120.044319 1.101 121.039604 3.032 122.060005 0.487 130.06517 2.026 131.049103 2.366 132.044434 1.087 132.056915 0.456 133.052185 8.633 134.059967 40.028999 134.069183 0.642 134.078339 0.262 134.084274 0.338 135.031464 1.093 136.039246 0.227 144.044434 0.695 146.059982 1.57 147.067841 0.36 150.054932 0.324 153.949432 0.373 158.059982 2.832 159.068008 5.146 160.039398 0.973 161.047134 0.878 162.055099 0.708 171.960678 0.243 175.062866 0.577 176.070801 3.557 186.036911 0.222 186.055084 8.288 190.086487 0.532 194.081467 0.316 203.057449 0.342 204.065811 0.531 218.017883 0.227 218.031876 0.776 218.041641 0.657 218.081497 100.0 218.121201 0.44 218.131226 0.688 218.145355 0.257 236.0923 12.673 END IONS BEGIN IONS TITLE=CCMSLIB00010143615 PEPMASS=236.092 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=MCE-DRUG NAME=ISO-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CC1CC(c2ccc(O)cc2)=NO1 INCHI=InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3 INCHIAUX=AIXMJTYHQHQJLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143615 SCANS=13891 41.038647 1.195 43.017914 90.184998 43.019852 1.059 53.03857 1.182 55.017933 1.433 61.028393 73.724998 61.031746 1.306 65.038551 70.926003 71.012695 64.244003 71.016724 0.978 71.04908 7.549 77.038536 1.211 79.054192 5.624 85.02832 1.313 93.033478 1.135 94.04129 2.328 95.012581 1.293 95.049095 8.593 99.044014 5.307 103.038841 1.6 103.054092 3.972 105.044647 1.577 106.064919 1.161 107.049088 100.0 107.056198 1.233 109.052238 1.551 111.044006 24.555 119.036568 1.621 120.044319 4.438 121.039604 12.226 122.059944 1.284 130.06517 8.169 131.049103 9.541 132.044434 4.385 132.056915 1.839 133.052185 34.810001 134.060013 13.094 135.031509 4.408 144.044434 2.801 146.059982 6.331 147.067841 1.451 158.060028 11.42 159.067917 20.750999 160.039276 3.925 161.047134 3.542 162.054871 1.677 175.062698 1.533 176.070724 14.343 186.036911 0.896 186.054993 12.554 END IONS BEGIN IONS TITLE=CCMSLIB00010143616 PEPMASS=236.092 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=MCE-DRUG NAME=ISO-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CC1CC(c2ccc(O)cc2)=NO1 INCHI=InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3 INCHIAUX=AIXMJTYHQHQJLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143616 SCANS=13892 43.017796 5.642 54.521538 0.221 59.049095 0.383 61.028252 5.365 71.012589 1.936 99.043915 0.652 103.038818 24.17 103.045761 0.281 107.049011 1.627 117.054543 0.361 134.059967 39.384998 134.069153 0.619 134.078339 0.262 134.084213 0.305 153.949432 0.373 159.068848 0.289 160.039764 0.367 162.055222 0.591 176.070892 1.133 186.055176 3.432 194.081467 0.316 204.065903 0.531 218.017883 0.227 218.03212 0.776 218.041702 0.657 218.08165 100.0 218.121414 0.425 218.131332 0.688 218.145401 0.245 236.092361 12.673 END IONS BEGIN IONS TITLE=CCMSLIB00010143617 PEPMASS=236.092 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=MCE-DRUG NAME=ISO-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CC1CC(c2ccc(O)cc2)=NO1 INCHI=InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3 INCHIAUX=AIXMJTYHQHQJLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143617 SCANS=13893 43.017864 9.681 59.049042 0.571 61.02832 11.423 71.012634 4.508 85.028122 0.249 89.023315 0.262 99.043953 1.559 103.038857 28.414 103.045692 0.38 107.049057 4.141 117.054672 0.515 122.060043 0.552 134.059967 45.356998 134.069199 0.727 134.08432 0.383 135.031219 0.256 136.039246 0.257 150.054932 0.367 158.059509 0.322 159.068405 0.771 160.039383 1.068 162.055115 0.803 171.960678 0.276 175.062973 0.654 176.070847 3.414 186.055069 9.391 190.086487 0.603 203.057449 0.388 204.065689 0.442 218.03154 0.662 218.041565 0.496 218.081329 100.0 218.121002 0.498 218.131104 0.764 218.145309 0.291 236.092056 3.846 END IONS BEGIN IONS TITLE=CCMSLIB00010143618 PEPMASS=417.128 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=MCE-DRUG NAME=MK-7246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 INCHIAUX=JTCAGRAKUAAYDY-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143618 SCANS=13894 41.234722 0.37 41.236805 0.291 41.768322 0.14 44.049446 0.294 45.522747 0.242 45.524471 0.262 46.346272 0.472 51.022976 0.244 53.038601 0.572 56.049389 0.83 57.024906 0.155 57.057228 3.336 58.064968 0.708 63.022907 1.675 65.038559 0.693 68.049278 0.737 69.033386 1.545 70.064972 1.009 72.08062 0.34 74.015038 0.264 75.022896 0.224 76.030708 0.237 77.038528 0.372 78.033775 0.215 78.046364 0.5 86.015038 0.154 87.02285 0.839 89.038513 2.415 90.046349 0.725 91.054207 0.651 95.049072 1.19 96.044403 0.212 98.01503 0.274 99.022934 0.24 100.11203 3.596 101.115494 0.554 102.046356 1.606 103.054161 0.873 104.049568 0.161 105.044701 0.132 111.022812 0.149 113.038704 1.488 114.033737 0.236 114.046333 0.263 115.054176 11.417 116.049416 1.606 116.061996 0.307 117.057228 3.02 118.065102 0.184 119.049049 0.33 119.085526 2.851 120.088837 1.727 121.092232 0.525 122.014954 0.267 123.035217 0.963 126.046364 0.436 127.054192 0.481 128.049423 3.579 128.061996 7.039 129.044617 0.245 129.057312 3.649 129.069824 8.688 130.065125 3.025 132.057022 0.151 132.080795 0.881 133.052155 0.133 137.038712 0.176 138.046326 0.153 139.054169 10.501 140.049423 6.256 140.061996 2.43 141.057266 0.6 141.069733 0.35 142.065094 6.436 143.072937 0.65 144.08078 3.039 145.064758 1.326 145.088699 0.412 146.060013 1.051 149.707535 0.409 149.710632 0.197 149.713837 0.615 149.716568 0.987 149.719193 0.334 149.723175 0.435 150.046371 1.328 151.054153 0.243 152.049438 0.24 152.061981 2.977 153.05722 0.187 153.069839 0.616 154.065079 3.539 155.060333 0.7 155.072937 1.18 155.085495 0.477 156.08078 47.339001 156.110306 0.312 157.088638 58.698002 157.096008 0.212 157.118988 0.412 158.060196 0.313 158.096222 0.721 158.991089 1.58 160.075348 0.373 161.038559 0.143 163.054321 0.698 164.049622 0.345 164.062073 0.478 165.057419 0.403 165.069931 1.91 166.065155 13.168 167.064697 0.222 167.072983 40.485001 167.07637 0.343 167.081253 0.306 168.068253 0.771 168.07637 0.164 168.080856 24.975 168.084122 0.264 169.064819 0.542 169.08873 12.211 170.083603 0.381 170.096695 2.703 171.104248 0.377 172.075714 0.404 172.112259 1.048 173.084396 0.266 173.517944 0.388 173.521667 0.313 173.524216 0.72 173.526459 0.467 173.531067 0.349 174.091644 3.499 177.057373 0.259 178.065201 1.086 179.072968 0.469 180.080902 10.878 181.076172 0.197 181.088699 4.666 182.059189 0.611 182.084122 0.378 182.086945 0.356 182.096558 100.0 182.105896 0.557 182.125763 0.473 182.134872 0.686 183.091751 5.548 183.104431 25.421 184.099533 1.015 184.112305 2.481 186.091782 0.359 197.107574 0.74 199.123322 1.842 200.086365 0.283 200.107224 5.535 201.078873 2.3 202.086594 6.513 210.091537 0.191 211.123322 0.577 212.131119 2.652 213.078659 0.146 213.139221 2.218 214.086792 2.056 214.146881 13.854 215.094849 0.722 226.087006 0.503 228.049118 0.773 228.061203 0.415 228.082474 0.725 228.088531 0.499 228.091431 0.322 228.102203 97.953003 228.112564 0.441 228.115448 0.552 228.155304 0.65 229.097778 2.319 257.128815 0.98 258.136536 1.336 358.009644 0.417 371.122711 19.179001 417.128448 23.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010143619 PEPMASS=417.128 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=MCE-DRUG NAME=MK-7246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 INCHIAUX=JTCAGRAKUAAYDY-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143619 SCANS=13895 41.234722 0.37 41.236805 0.291 44.049446 0.294 45.522747 0.242 45.525047 0.262 46.346272 0.472 56.049339 0.83 57.057171 3.336 58.064968 0.708 68.049278 0.737 69.033295 1.545 70.064972 1.009 72.08062 0.34 91.054214 0.322 100.11203 3.596 101.115494 0.554 113.039658 0.725 115.053688 0.251 117.057114 1.424 119.085526 2.851 120.088837 1.727 121.092232 0.525 123.035194 0.963 129.057373 0.571 129.069916 1.304 130.065186 0.781 132.08078 0.881 141.069077 0.265 142.065033 1.474 143.073151 0.474 144.080765 3.039 145.088699 0.412 149.707672 0.409 149.723328 0.435 154.065186 1.641 155.073181 0.285 155.085571 0.449 156.080811 47.339001 156.110306 0.312 157.088654 58.698002 157.118988 0.412 158.060211 0.313 158.0961 0.721 158.991119 1.58 160.075348 0.373 165.070053 1.213 167.073105 14.569 168.080978 20.802 169.088776 12.211 170.083389 0.381 170.096741 2.703 171.104187 0.377 172.075714 0.404 172.112274 1.048 173.084396 0.266 173.517944 0.388 173.527039 0.467 173.531067 0.349 174.091644 3.499 180.081131 7.403 181.088882 2.225 182.059189 0.611 182.096664 100.0 182.125763 0.473 182.134872 0.686 183.104553 25.421 184.112381 2.481 186.091858 0.359 197.107742 0.74 199.123322 1.842 200.086365 0.283 200.107285 5.535 201.078873 2.3 202.086594 6.513 211.123474 0.577 212.131241 2.652 213.139221 2.218 214.086792 2.056 214.146881 13.854 215.094849 0.722 226.087006 0.503 228.049103 0.773 228.061203 0.415 228.082474 0.725 228.10231 97.953003 228.155304 0.65 229.097809 2.319 257.128815 0.98 258.136536 1.336 358.009644 0.417 371.122925 19.179001 417.128448 23.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010143620 PEPMASS=417.128 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=MCE-DRUG NAME=MK-7246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 INCHIAUX=JTCAGRAKUAAYDY-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143620 SCANS=13896 44.049446 0.294 45.522747 0.242 45.525047 0.262 56.049339 0.83 57.057171 3.336 58.064968 0.708 68.049278 0.737 69.033295 1.545 70.064934 1.009 72.08062 0.34 91.054214 0.322 100.111954 1.086 101.115349 0.295 113.039658 0.725 115.053688 0.251 117.057114 1.424 119.085487 1.775 120.088692 1.255 121.092018 0.332 123.035194 0.963 129.057373 0.571 129.069916 1.304 130.065186 0.781 132.08078 0.881 141.069077 0.265 142.065033 1.474 143.073151 0.474 144.080765 3.039 145.088715 0.352 154.065186 1.641 155.073181 0.285 155.085571 0.449 156.080795 47.339001 156.110306 0.312 157.088623 58.698002 157.119385 0.412 158.060211 0.313 158.0961 0.721 158.991089 1.58 160.075348 0.373 165.070053 1.213 167.073105 14.569 168.080963 20.802 169.08876 12.211 170.083389 0.381 170.096741 2.703 171.104187 0.377 172.075714 0.404 172.112274 1.048 173.084396 0.266 173.527039 0.467 174.091644 3.499 180.081131 7.403 181.088882 2.225 182.059189 0.611 182.096649 100.0 182.125763 0.473 182.134872 0.686 183.104584 25.421 184.112518 2.481 186.091858 0.359 197.107742 0.74 199.123306 1.842 200.086365 0.283 200.107346 5.535 201.079025 2.3 202.08667 6.513 211.123444 0.577 212.1315 0.799 213.139191 2.218 214.086792 2.056 226.087967 0.503 228.049683 0.425 228.102509 8.955 229.097809 2.319 END IONS BEGIN IONS TITLE=CCMSLIB00010143621 PEPMASS=417.128 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=MCE-DRUG NAME=MK-7246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 INCHIAUX=JTCAGRAKUAAYDY-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143621 SCANS=13897 41.234776 0.354 41.236805 0.297 70.065056 0.517 100.112022 3.671 101.115463 0.566 119.085503 2.521 120.088852 1.763 121.092354 0.433 145.088699 0.42 156.080948 2.733 157.088669 51.602001 157.118408 0.294 158.991287 0.299 168.081116 1.669 169.089096 0.784 173.517944 0.396 182.096664 21.386999 183.104523 25.577999 184.111801 0.568 199.123367 0.517 200.107208 4.283 201.07843 0.809 202.086517 5.877 211.123505 0.589 212.131165 2.707 213.139359 0.362 214.146866 14.143 215.094849 0.737 226.086197 0.49 228.048782 0.789 228.061203 0.423 228.10228 100.0 228.155304 0.664 257.12854 0.788 258.136566 1.275 358.009644 0.425 371.122864 19.58 417.128174 4.652 END IONS BEGIN IONS TITLE=CCMSLIB00010143622 PEPMASS=417.128 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=MCE-DRUG NAME=MK-7246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 INCHIAUX=JTCAGRAKUAAYDY-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143622 SCANS=13898 41.234676 0.807 46.346272 1.03 100.112091 4.1 101.115646 0.89 119.085579 6.218 120.088921 3.64 121.092262 1.146 149.707672 0.891 149.723328 0.95 157.088776 27.464001 168.081299 0.803 173.531067 0.762 182.096939 4.504 183.104614 13.624 200.107391 0.944 202.086578 1.925 214.146912 29.534 226.086731 0.736 228.082474 1.58 228.102356 100.0 257.129028 2.137 258.136536 2.913 371.122986 37.028 417.12851 51.263 END IONS BEGIN IONS TITLE=CCMSLIB00010143623 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143623 SCANS=13899 41.038654 0.1 42.033882 0.145 47.453293 0.221 47.455887 0.353 50.015144 0.601 51.022961 6.377 52.0308 0.306 53.038593 0.435 54.033852 0.094 62.015125 0.157 63.022907 0.587 64.030731 0.114 65.038559 3.365 66.046478 0.116 67.041656 0.228 75.022911 0.802 76.030724 0.263 77.038551 2.505 78.033798 2.554 78.046432 0.106 79.041626 1.638 80.049522 0.107 89.038551 0.623 90.033783 0.253 90.046394 0.92 91.041656 0.248 91.054199 9.439 92.049446 0.841 93.05732 0.291 95.049126 4.903 95.060303 0.105 96.044357 6.334 98.015083 0.149 99.022873 0.107 101.038643 0.186 102.033798 0.531 103.041603 2.038 104.049431 9.551 105.044701 1.227 105.057281 0.168 110.06002 0.382 116.049454 0.681 117.044754 0.456 117.057266 8.584 118.052528 1.601 118.065102 3.948 119.049072 0.528 119.060349 0.738 120.044388 0.448 122.015038 0.119 122.060013 1.292 123.022881 0.133 127.035027 0.276 128.049454 1.309 129.044693 0.838 130.039963 0.302 130.052521 0.565 131.060013 0.265 133.075882 0.172 134.060043 0.249 135.055237 0.339 136.075653 0.196 139.03537 0.126 142.052597 0.144 143.060364 2.62 144.068222 8.159 145.065308 0.116 145.069244 0.556 145.075958 100.0 145.078735 0.195 145.082169 0.885 145.087341 0.843 145.102859 0.546 146.015106 0.382 146.060013 0.332 146.079391 0.106 146.08371 0.404 147.010239 0.096 147.055267 0.113 149.70549 0.097 149.710236 0.146 149.713562 0.499 149.715729 0.739 149.719208 0.384 149.721222 0.154 149.729675 0.121 150.046387 0.178 161.071014 0.136 163.054276 0.227 168.037125 0.16 171.055191 0.14 172.030685 0.168 173.038712 0.179 173.515747 0.285 173.522324 0.341 173.524994 0.351 173.531723 0.22 174.046509 0.471 175.03656 1.96 175.041687 0.262 179.029465 0.131 181.044891 0.135 186.034042 0.096 187.054535 0.1 188.049576 0.429 189.057358 0.187 189.065933 0.825 190.065201 0.473 190.073853 7.057 191.073029 0.152 192.037109 0.235 193.064728 0.129 194.052811 0.289 194.060165 0.152 195.04805 0.158 199.035889 0.098 199.041733 1.732 200.049606 0.145 201.057404 1.374 202.065292 0.163 204.080765 0.116 205.032272 0.126 206.040161 0.462 208.055984 0.272 217.076096 0.101 218.021317 0.644 218.083984 0.208 221.063538 0.185 222.071609 0.107 229.07608 0.167 231.091766 0.208 232.099747 0.238 236.074677 0.369 237.082458 0.16 242.083817 0.136 243.09198 0.141 244.100632 0.214 247.066696 0.394 248.074539 4.938 249.082321 3.418 250.089859 0.151 253.076965 0.128 254.06488 0.477 261.082306 0.127 262.09024 0.291 263.09787 0.453 264.106232 0.302 267.073029 0.504 268.080994 3.408 269.088806 0.795 277.097137 0.135 280.064392 0.411 282.096191 0.272 283.104156 0.142 308.096252 0.365 327.060303 0.81 328.066742 1.139 328.102448 4.135 333.05072 0.546 341.078217 0.213 347.066528 3.771 348.073334 1.11 356.084625 0.308 360.091217 0.362 363.098938 0.194 381.088379 0.508 407.087341 5.266 427.093872 15.875 END IONS BEGIN IONS TITLE=CCMSLIB00010143624 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143624 SCANS=13900 47.453293 0.332 47.455887 0.53 127.035027 0.415 131.059738 0.398 144.068512 0.516 145.075867 100.0 145.087479 1.266 145.102859 0.82 146.083588 0.606 173.515747 0.428 173.522583 0.512 173.526917 0.46 173.531723 0.33 175.03656 2.943 189.065933 0.462 190.073868 10.598 218.021317 0.967 244.100632 0.321 248.075348 0.93 249.082474 2.369 262.090332 0.339 263.097839 0.346 264.106232 0.454 267.073151 0.391 268.081116 5.119 269.088867 1.194 282.096252 0.409 308.096405 0.549 327.060974 1.07 328.066345 1.711 328.102722 6.209 333.05072 0.819 341.078217 0.319 347.06665 5.663 348.073273 1.667 356.084625 0.462 360.091217 0.543 363.098938 0.292 381.088379 0.763 407.087952 6.207 427.093872 23.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010143625 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143625 SCANS=13901 127.035027 0.415 131.059738 0.398 144.068512 0.516 145.075729 100.0 145.087479 1.266 145.102539 0.82 146.083359 0.457 173.531723 0.33 175.036484 2.943 190.073593 1.556 218.021317 0.967 244.100632 0.321 248.075348 0.93 249.082474 2.369 262.090332 0.339 263.097839 0.346 264.106232 0.454 267.073151 0.391 268.080963 5.119 269.088867 1.194 282.096252 0.409 308.096405 0.549 327.061035 1.07 328.066101 1.183 328.102631 6.209 333.0513 0.819 341.078217 0.319 347.066711 3.356 348.072693 0.57 360.091217 0.543 407.08847 0.479 END IONS BEGIN IONS TITLE=CCMSLIB00010143626 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143626 SCANS=13902 47.453293 1.391 47.455887 2.221 145.075714 1.823 173.515747 1.794 173.522583 2.148 190.073166 3.888 407.087616 2.944 427.093872 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143627 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143627 SCANS=13903 145.076096 100.0 145.103439 0.746 146.083771 0.986 173.526917 0.749 175.036819 1.501 189.065933 0.752 190.073975 17.25 268.081635 2.296 327.060822 0.637 328.066528 2.785 328.102936 5.567 333.049652 0.708 347.066589 9.217 348.073456 2.714 356.084625 0.753 363.098938 0.475 381.088379 1.242 407.087952 10.103 427.093811 4.043 END IONS BEGIN IONS TITLE=CCMSLIB00010143628 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143628 SCANS=13904 127.035027 0.415 131.059738 0.398 144.068512 0.516 145.075714 100.0 145.087479 1.266 145.102539 0.82 146.083359 0.457 173.531723 0.33 175.036484 2.943 190.073593 1.556 218.021317 0.967 244.100632 0.321 248.075348 0.93 249.082474 2.369 262.090332 0.339 263.097839 0.346 264.106232 0.454 267.073151 0.391 268.080963 5.119 269.088867 1.194 282.096252 0.409 308.096405 0.549 327.061035 1.07 328.066101 1.183 328.102661 6.209 333.0513 0.819 341.078217 0.319 347.066711 3.356 348.072693 0.57 360.091217 0.543 407.08847 0.479 END IONS BEGIN IONS TITLE=CCMSLIB00010143629 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143629 SCANS=13905 47.453293 1.391 47.455887 2.221 145.075714 1.823 173.522583 2.148 190.073166 3.888 407.087616 2.944 427.093658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143630 PEPMASS=427.093 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=MCE-DRUG NAME=Fevipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143630 SCANS=13906 145.076096 100.0 145.103439 0.746 146.083771 0.986 175.036819 1.501 189.065933 0.752 190.073975 17.25 268.081635 2.296 327.060822 0.637 328.066528 2.785 328.102875 5.567 333.049652 0.708 347.066467 9.217 348.073456 2.714 356.084625 0.753 363.098938 0.475 381.088379 1.242 407.08783 10.103 427.093811 4.043 END IONS BEGIN IONS TITLE=CCMSLIB00010143631 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143631 SCANS=13907 41.038651 1.008 44.049511 1.576 50.015141 0.328 51.022964 2.326 53.038589 0.12 54.010063 0.055 55.054211 5.919 56.049507 0.093 57.057281 0.636 62.015102 0.361 63.022926 2.549 65.038551 24.032 65.040771 0.146 72.044319 0.159 72.080696 14.992 72.083038 0.158 89.038536 0.069 90.034821 0.649 91.040848 0.138 91.047066 0.313 91.049866 0.081 91.054153 100.0 91.056786 0.883 91.059715 1.15 91.064331 1.451 91.067322 0.869 91.071419 0.435 92.057533 0.108 98.059929 0.26 100.039261 0.083 116.070534 0.4 130.04985 0.111 132.045807 0.173 134.096497 5.04 141.102005 0.128 143.117996 2.042 149.708191 0.106 149.711945 0.153 149.714233 0.246 149.716461 0.306 150.05629 1.031 162.112061 0.119 162.127975 3.984 162.143982 0.111 169.097031 0.103 171.113113 6.788 173.515182 0.109 173.517487 0.122 173.522751 0.204 173.525757 0.188 173.529282 0.244 180.082016 0.32 187.108154 0.206 190.086761 0.145 206.118011 0.189 215.103119 1.003 220.097321 0.311 221.093719 2.548 233.165573 0.329 234.113037 3.654 240.103409 11.167 259.144073 0.177 261.160156 0.892 277.154938 0.257 302.149017 0.138 305.150238 13.371 311.140656 3.497 410.208954 1.152 436.185303 0.132 454.199036 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010143632 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143632 SCANS=13908 44.049507 1.576 55.054096 0.761 63.022999 0.103 65.038429 2.769 72.080681 5.588 90.034821 0.649 91.040848 0.138 91.046883 0.313 91.054115 100.0 91.059731 1.15 91.064438 1.451 91.067322 0.869 91.071419 0.435 92.057533 0.108 98.05986 0.189 116.070511 0.268 130.04985 0.111 132.045807 0.173 134.096573 5.04 141.102005 0.128 143.118103 2.042 149.708191 0.106 149.711945 0.153 150.05629 1.031 162.112061 0.119 162.127975 3.984 162.143982 0.111 169.097031 0.103 171.113113 6.788 173.515182 0.109 173.517487 0.122 173.526337 0.177 173.529282 0.244 187.108154 0.206 190.086761 0.145 206.118011 0.189 215.103119 1.003 220.097321 0.311 221.093719 2.548 233.165573 0.329 234.113037 3.654 240.103424 11.167 259.144073 0.177 261.160156 0.892 277.154938 0.257 302.149017 0.138 305.150238 13.371 311.140656 3.497 410.208954 1.152 436.185303 0.132 454.199036 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010143633 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143633 SCANS=13909 44.049427 1.576 55.054096 0.761 63.022999 0.103 65.038429 2.769 72.080582 5.588 90.034821 0.649 91.046883 0.313 91.054016 100.0 91.059982 1.15 91.064362 1.451 91.067146 0.869 91.071419 0.435 92.057533 0.108 98.05986 0.189 116.070511 0.268 132.045807 0.173 134.09639 1.591 141.102005 0.128 149.711945 0.153 150.055939 0.206 162.127808 1.438 173.517487 0.122 173.526337 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010143634 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143634 SCANS=13910 44.049603 1.836 72.080788 4.962 91.040848 0.491 91.054245 100.0 91.059219 1.989 91.064629 0.706 91.067574 0.707 130.04985 0.394 134.096542 13.225 143.118057 7.006 150.056259 3.673 162.127945 11.408 171.113037 24.187 173.515182 0.387 187.108215 0.733 190.086716 0.479 206.117935 0.565 215.103073 3.574 220.097061 1.108 221.093643 9.079 233.165329 1.124 234.112976 13.019 240.103363 39.791 259.144318 0.631 261.160065 3.178 277.154938 0.914 302.149017 0.492 305.150146 47.641998 311.140564 12.462 410.208801 4.106 436.185303 0.47 454.199036 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010143635 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143635 SCANS=13911 44.049614 2.192 72.080872 6.535 91.054306 100.0 91.064957 0.435 91.067719 0.795 134.096649 16.086 143.118149 6.518 149.708191 0.337 150.056427 2.438 162.112061 0.379 162.128067 12.716 162.143982 0.353 169.097031 0.329 171.113235 11.869 173.529282 0.78 187.108063 0.374 190.086792 0.463 206.118073 0.603 215.10321 1.346 220.097733 0.618 221.093842 4.653 233.165802 1.052 234.113159 6.529 240.103561 18.910999 259.143768 0.433 261.16037 1.389 305.150452 14.186 311.140808 5.932 410.209473 1.085 END IONS BEGIN IONS TITLE=CCMSLIB00010143636 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143636 SCANS=13912 44.049427 1.576 55.054096 0.761 63.022999 0.103 65.038429 2.769 72.080582 5.588 90.034821 0.649 91.046883 0.313 91.054016 100.0 91.059982 1.15 91.064362 1.451 91.067146 0.869 91.071419 0.435 92.057533 0.108 98.05986 0.189 116.070511 0.268 132.045807 0.173 134.09639 1.591 141.102005 0.128 150.055939 0.206 162.127808 1.438 173.526337 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010143637 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143637 SCANS=13913 44.049603 1.836 72.080788 4.962 91.040848 0.491 91.054253 100.0 91.059219 1.989 91.064629 0.706 91.067574 0.707 130.04985 0.394 134.096542 13.225 143.118057 7.006 150.056259 3.673 162.127945 11.408 171.113037 24.187 173.515182 0.387 187.108215 0.733 190.086716 0.479 206.117935 0.565 215.103073 3.574 220.097061 1.108 221.093643 9.079 233.165329 1.124 234.112976 13.019 240.103363 39.791 259.144318 0.631 261.160065 3.178 277.154938 0.914 302.149017 0.492 305.150146 47.641998 311.140564 12.462 410.208801 4.106 436.185303 0.47 454.199036 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010143638 PEPMASS=454.198 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=MCE-DRUG NAME=161401-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF INCHI=InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1 INCHIAUX=SUUHZYLYARUNIA-YEWWUXTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143638 SCANS=13914 44.049614 2.192 72.080872 6.535 91.054306 100.0 91.064957 0.435 91.067719 0.795 134.096649 16.086 143.118149 6.518 150.056427 2.438 162.112061 0.379 162.128067 12.716 162.143982 0.353 169.097031 0.329 171.113235 11.869 173.528595 0.477 187.108063 0.374 190.086792 0.463 206.118073 0.603 215.10321 1.346 220.097733 0.618 221.093842 4.653 233.165802 1.052 234.113159 6.529 240.103561 18.910999 259.143768 0.433 261.16037 1.389 305.150452 14.186 311.140808 5.932 410.209473 1.085 END IONS BEGIN IONS TITLE=CCMSLIB00010143639 PEPMASS=363.178 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=MCE-DRUG NAME=protirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143639 SCANS=13915 41.038635 0.623 42.033901 0.373 43.041698 0.233 43.054268 1.073 44.013161 0.299 46.02879 0.14 53.038612 0.283 54.033844 1.62 55.017849 0.222 55.041672 0.455 55.275288 0.136 56.049488 10.311 66.033798 0.866 68.049438 1.494 69.04467 3.792 70.065041 100.0 70.06794 0.917 70.07206 0.626 80.049423 2.116 81.044678 15.047 82.052498 2.353 83.06031 15.248 83.062523 0.255 84.044319 20.934 84.046577 0.336 86.059975 1.67 92.049393 0.144 93.044678 11.128 94.052528 0.37 94.065086 1.237 95.012711 0.251 95.049164 0.252 95.06031 2.184 96.044334 1.022 104.049408 0.824 105.044716 0.18 107.060318 0.65 108.04435 0.252 108.05558 0.365 109.039581 1.517 109.052208 0.444 109.06337 0.686 110.066597 0.235 110.07119 83.896004 110.074852 0.535 110.078011 0.904 110.085007 0.793 110.088699 0.619 111.055191 0.373 112.039238 0.468 114.054962 0.648 115.086449 69.236 115.091125 0.157 115.094604 1.188 115.10099 0.725 115.105377 0.64 119.060333 0.456 120.055534 0.833 121.039505 0.206 121.075966 0.684 122.071198 0.538 126.054863 0.431 131.060349 0.873 132.044403 0.315 133.063431 0.322 134.071213 0.669 138.066193 0.441 146.071198 0.249 147.055344 0.616 148.050446 0.549 148.086853 8.697 148.090469 0.164 149.070969 0.394 149.710739 0.15 149.712891 0.151 149.714706 0.508 149.717911 0.455 149.72084 0.148 159.055298 0.359 160.086914 0.234 166.061127 4.755 173.521591 0.158 173.523788 0.446 173.526535 0.386 173.530777 0.286 176.072876 0.223 176.081894 47.91 176.090942 0.211 176.117477 0.358 187.050278 0.29 188.081604 0.157 193.108002 0.142 203.092743 0.25 204.076859 7.275 204.097458 0.261 205.108963 0.293 217.107788 0.291 221.086746 0.142 221.090851 0.344 221.103531 60.736 221.154434 0.33 231.088226 0.57 232.071625 0.146 234.136215 0.382 249.039169 0.352 249.098633 59.772999 263.114441 2.243 346.151428 0.747 363.178436 14.675 END IONS BEGIN IONS TITLE=CCMSLIB00010143640 PEPMASS=363.178 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=MCE-DRUG NAME=protirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143640 SCANS=13916 56.049492 0.86 69.044609 0.947 70.065002 60.289001 70.069061 0.659 70.07206 0.746 81.044701 1.946 83.060257 3.492 84.044304 18.086 86.059967 1.163 93.044647 2.531 95.060287 2.144 109.039536 1.408 109.063393 0.383 110.071144 100.0 110.078476 1.078 110.085007 0.945 110.088699 0.738 111.055199 0.445 114.055016 0.67 115.086418 82.527 115.094604 1.415 115.10099 0.865 115.105377 0.763 120.055496 0.993 122.071205 0.642 138.066238 0.526 147.055573 0.695 148.050446 0.655 148.086807 6.572 166.061157 5.361 173.527344 0.46 173.530777 0.341 176.081848 57.106998 176.117477 0.427 187.050171 0.345 204.076889 4.392 204.097458 0.311 205.109192 0.349 217.107788 0.347 221.10376 64.019997 221.154434 0.394 231.089111 0.323 234.136215 0.456 249.039169 0.419 249.09874 71.246002 263.114441 2.674 346.151428 0.89 363.178436 17.492001 END IONS BEGIN IONS TITLE=CCMSLIB00010143641 PEPMASS=363.178 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=MCE-DRUG NAME=protirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143641 SCANS=13917 56.049492 0.86 69.044609 0.947 70.065025 60.289001 70.068977 0.659 70.07206 0.746 70.073944 0.447 81.044701 1.946 83.060257 3.492 84.044304 18.086 86.059967 1.163 93.044647 2.531 95.060287 2.144 109.039536 1.408 109.063393 0.383 110.071144 100.0 110.078476 1.078 110.085007 0.945 110.088699 0.738 111.055199 0.445 114.055016 0.67 115.086494 13.555 120.055496 0.993 122.071205 0.642 138.066238 0.526 147.055573 0.695 148.050446 0.655 148.086807 6.572 166.061081 2.84 173.530777 0.341 176.081833 57.106998 176.117477 0.427 187.050171 0.345 204.076706 3.32 217.107788 0.347 221.103394 11.514 END IONS BEGIN IONS TITLE=CCMSLIB00010143642 PEPMASS=363.178 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=MCE-DRUG NAME=protirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143642 SCANS=13918 70.064934 21.826 70.069229 0.383 110.071129 11.563 115.086433 100.0 115.094521 1.704 115.101135 1.048 115.105331 0.924 166.061203 6.496 173.527344 0.557 176.082031 8.659 204.077011 5.322 204.097458 0.377 205.109192 0.423 221.103821 77.574997 221.154434 0.477 231.089111 0.392 234.136215 0.552 249.039124 0.463 249.098785 68.527 263.11441 3.24 346.151367 0.361 363.178467 2.839 END IONS BEGIN IONS TITLE=CCMSLIB00010143643 PEPMASS=363.178 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=MCE-DRUG NAME=protirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143643 SCANS=13919 70.064957 6.339 110.071228 1.27 115.086395 100.0 115.094681 1.879 115.100784 0.841 115.105423 0.948 166.061127 1.559 204.077179 0.543 221.103806 23.856001 249.039215 0.556 249.098709 94.563004 263.114471 1.584 346.151428 1.181 363.178436 23.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010143644 PEPMASS=460.155 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=MCE-DRUG NAME=AZD3759 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 INCHIAUX=MXDSJQHFFDGFDK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143644 SCANS=13920 42.033764 3.972 44.049355 0.916 51.126621 0.65 51.129536 0.96 55.053951 0.829 56.049248 3.459 57.05714 1.405 58.064869 1.596 67.053841 0.756 69.069473 1.052 70.028435 13.414 70.064835 5.642 71.072578 7.546 72.080429 15.947 82.064728 3.783 83.072533 6.396 84.043938 1.097 84.080498 1.754 85.075615 41.992001 85.088165 3.107 86.095978 1.223 91.054161 1.018 96.08036 9.929 98.083473 0.965 98.096031 9.35 99.054787 2.999 101.070396 0.82 112.099144 1.227 113.10685 1.852 119.085281 2.575 126.078415 1.197 141.101852 100.0 141.113556 1.51 141.121719 1.414 141.127197 0.994 149.713287 0.346 149.71637 0.508 155.117218 1.236 173.518814 0.5 173.525345 0.843 229.039612 0.612 242.07193 0.853 257.034393 0.592 270.067535 3.02 285.030151 1.751 304.028748 0.73 305.036346 2.103 320.059875 10.879 460.154755 40.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010143645 PEPMASS=460.155 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=MCE-DRUG NAME=AZD3759 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 INCHIAUX=MXDSJQHFFDGFDK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143645 SCANS=13921 42.033657 3.972 44.049286 0.916 51.126621 0.65 51.129536 0.96 55.053951 0.829 56.049194 3.459 57.057026 1.405 58.064804 1.596 67.053841 0.756 69.069473 1.052 70.028366 13.414 70.064735 5.642 71.07254 7.546 72.080391 15.947 82.064697 3.783 83.07251 6.396 84.043938 1.097 84.080383 1.754 85.075584 41.992001 85.088066 3.107 86.095978 1.223 96.080338 9.929 98.083473 0.965 98.096001 9.35 99.054787 2.999 101.070396 0.82 112.099144 1.227 113.10685 1.852 119.08503 1.692 126.078415 1.197 141.101807 100.0 141.113556 1.51 141.121719 1.414 141.127197 0.994 155.117218 1.236 173.518814 0.5 173.525345 0.843 229.039612 0.612 242.07193 0.853 257.034393 0.592 270.067535 3.02 285.030151 1.751 304.028748 0.73 305.036346 2.103 320.059875 10.879 460.154755 40.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010143646 PEPMASS=460.155 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=MCE-DRUG NAME=AZD3759 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 INCHIAUX=MXDSJQHFFDGFDK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143646 SCANS=13922 42.033657 3.972 44.049286 0.916 55.053951 0.829 56.049194 3.459 57.057026 1.405 58.064804 1.596 67.053841 0.756 69.069473 1.052 70.028366 13.414 70.064735 5.642 71.07254 7.546 72.080391 15.947 82.064697 3.783 83.07251 6.396 84.043938 1.097 84.080383 1.754 85.075584 41.992001 85.088066 3.107 86.095978 1.223 96.080338 9.929 98.083473 0.965 98.096001 9.35 99.054787 2.999 101.070396 0.82 112.099144 1.227 113.10685 1.852 119.084953 1.037 126.078415 1.197 141.101807 100.0 141.113556 1.51 141.121719 1.414 141.127197 0.994 173.525345 0.843 229.039612 0.612 242.07193 0.853 257.034393 0.592 270.067535 3.02 285.030151 1.751 304.028748 0.73 305.036346 2.103 320.059875 10.879 END IONS BEGIN IONS TITLE=CCMSLIB00010143647 PEPMASS=460.155 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=MCE-DRUG NAME=AZD3759 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 INCHIAUX=MXDSJQHFFDGFDK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143647 SCANS=13923 51.126621 1.602 51.129536 2.368 119.085014 3.048 141.101776 32.057999 460.154755 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143648 PEPMASS=460.155 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=MCE-DRUG NAME=AZD3759 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 INCHIAUX=MXDSJQHFFDGFDK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143648 SCANS=13924 119.085083 5.707 141.101791 85.420998 155.117218 4.169 173.518814 1.686 460.154755 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143649 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143649 SCANS=13925 72.044121 3.195 149.703186 0.911 149.705933 1.179 149.707703 1.851 149.711441 3.004 149.714539 8.415 149.717896 6.966 149.719711 1.821 149.721329 2.591 149.72464 1.784 149.727249 0.882 149.73114 1.135 149.735092 0.911 162.055161 1.181 173.518173 3.365 173.520325 3.074 173.522263 3.305 173.524658 4.096 173.526962 1.366 173.530853 3.044 190.065308 1.362 191.072906 1.52 204.068283 1.488 217.076279 1.633 218.084 4.613 219.091843 16.128 220.075882 2.099 231.091797 2.134 232.063309 1.322 232.099838 1.46 238.065094 1.103 246.078842 5.722 247.086746 23.924999 250.065338 1.064 251.072922 2.723 252.08075 1.615 259.086823 1.109 260.094482 5.129 261.102478 12.656 262.065277 1.393 263.072876 2.673 264.068268 1.792 264.08075 6.818 265.075836 1.775 265.088806 2.912 266.083923 4.231 266.096558 1.255 275.082031 7.948 276.090515 6.93 277.076202 8.889 277.098053 8.539 278.084137 3.772 278.105652 5.982 279.091858 5.204 280.099457 1.14 287.060333 1.151 288.068359 4.276 289.076355 6.264 289.09787 20.674999 290.084137 20.698 290.105713 100.0 291.091888 20.091 292.099701 17.024 293.071289 1.724 293.107574 19.250999 294.078644 1.559 294.115601 3.82 295.086761 2.173 306.078644 1.879 307.086792 2.592 320.094391 2.77 321.102509 9.655 322.109985 36.091 334.074036 1.421 335.081909 3.191 337.096954 1.702 338.104919 2.807 338.108551 1.811 348.089233 2.529 349.097382 19.309 350.105103 12.799 351.113037 1.806 352.120209 0.939 363.11322 1.909 364.121429 5.453 365.091431 1.072 365.128662 40.592999 381.124786 4.328 386.071808 1.845 416.084564 4.17 429.090698 21.32 457.085541 13.389 475.095886 35.276001 502.1427 35.319 519.169006 84.484001 END IONS BEGIN IONS TITLE=CCMSLIB00010143650 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143650 SCANS=13926 72.044121 3.195 149.712769 2.423 173.518173 3.365 173.520325 3.074 173.525436 3.967 173.530853 3.044 247.086929 13.81 260.094574 5.129 261.102753 12.656 275.082245 7.948 276.090515 6.93 277.098053 8.539 278.105652 5.982 289.098083 20.674999 290.105804 100.0 294.115784 3.82 321.103027 4.015 322.109802 36.091 335.08197 3.191 338.108551 1.811 349.097626 19.309 350.105164 12.799 351.11322 1.806 363.11322 1.909 364.121704 5.453 365.128723 40.592999 381.124878 4.328 416.084564 4.17 429.091187 21.32 457.085541 13.389 475.095886 35.276001 502.1427 35.319 519.169006 84.484001 END IONS BEGIN IONS TITLE=CCMSLIB00010143651 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143651 SCANS=13927 173.526093 38.495998 502.143616 100.0 519.17041 33.393002 END IONS BEGIN IONS TITLE=CCMSLIB00010143652 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143652 SCANS=13928 72.044121 3.195 173.524811 3.967 247.086929 13.81 260.094574 5.129 261.102753 12.656 275.082245 7.948 276.090515 6.93 277.098053 8.539 278.105713 5.982 289.098083 20.674999 290.105835 100.0 294.115784 3.82 321.103027 4.015 322.109711 36.091 335.08197 3.191 338.108551 1.811 349.097778 19.309 350.105286 12.799 351.11322 1.806 363.11322 1.909 364.121826 5.453 365.12912 40.592999 381.125702 4.328 416.084625 4.17 429.092316 7.231 457.0867 1.72 475.097168 3.678 END IONS BEGIN IONS TITLE=CCMSLIB00010143653 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143653 SCANS=13929 149.712769 2.868 173.518173 3.983 173.520325 3.638 502.142212 26.371 519.168945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143654 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143654 SCANS=13930 173.530853 8.097 278.10556 11.238 290.105713 84.977997 322.110138 18.667 349.096863 11.072 350.104767 9.382 364.121429 6.237 365.128326 100.0 381.123718 8.32 416.084473 7.185 429.09082 56.703999 457.085388 35.610001 475.095764 93.819 502.142761 93.935997 END IONS BEGIN IONS TITLE=CCMSLIB00010143655 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143655 SCANS=13931 72.044121 3.195 247.087082 13.81 260.094574 5.129 261.102844 12.656 275.082245 7.948 276.090515 6.93 277.098053 8.539 278.105713 5.982 289.098236 20.674999 290.105804 100.0 294.115784 3.82 321.103027 4.015 322.109863 36.091 335.08197 3.191 338.108551 1.811 349.097778 19.309 350.105499 12.799 351.11322 1.806 363.11322 1.909 364.121826 5.453 365.129089 40.592999 381.125702 4.328 416.084625 4.17 429.092316 7.231 457.0867 1.72 475.097168 3.678 END IONS BEGIN IONS TITLE=CCMSLIB00010143656 PEPMASS=519.17 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=MCE-DRUG NAME=GSK256066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143656 SCANS=13932 173.518173 3.983 502.141998 26.371 519.168762 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143657 PEPMASS=410.174 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=MCE-DRUG NAME=Balovaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ncccc3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- INCHIAUX=GMPZPHGHNDMRKL-RZDIXWSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143657 SCANS=13933 42.033913 0.244 44.049545 6.769 51.022961 0.132 53.038658 0.207 54.033836 0.654 56.049614 0.098 58.065186 0.105 67.05423 0.551 68.049469 0.142 70.065109 0.22 78.033798 0.168 78.784668 0.164 79.054192 1.968 80.049446 0.533 81.069839 7.931 81.072006 0.158 82.065109 0.098 91.054192 0.728 93.069832 0.328 94.065178 0.137 95.049088 0.264 96.044258 1.87 96.055588 0.155 106.065155 0.314 108.055672 0.137 108.08075 0.842 110.071304 0.173 117.057304 0.217 120.068207 0.103 122.999619 0.11 123.091698 0.254 125.015213 0.708 126.06617 0.144 129.010132 0.105 130.040146 0.115 130.052612 0.089 130.065094 0.226 131.072922 1.896 132.068451 0.262 134.096619 0.103 137.002563 0.193 138.010483 1.845 139.005722 0.156 140.026138 1.089 142.052597 0.521 143.085617 0.096 148.086884 0.146 149.107285 0.105 149.710968 0.153 149.713196 0.368 149.715851 0.658 149.718567 0.272 150.01062 0.266 150.102737 0.105 151.018326 0.361 151.122971 0.304 152.026093 0.245 153.057343 0.261 154.041626 0.211 155.060455 0.119 156.068161 0.138 157.063568 0.621 162.010605 0.406 162.102356 0.321 163.005814 0.179 164.013657 0.439 164.026306 0.46 165.01326 0.213 165.021439 32.535 165.02951 0.173 166.029282 0.203 166.041901 0.718 167.037201 0.406 167.073059 0.134 168.02124 0.242 168.068237 0.333 173.52153 0.159 173.524078 0.36 173.526489 0.21 173.530594 0.26 176.026093 0.192 177.021439 0.415 178.029373 0.196 178.041855 0.168 179.037064 0.572 180.021194 0.334 180.032211 0.297 180.044907 0.249 181.016418 0.203 181.052811 0.235 182.071304 0.104 182.083984 0.129 183.079269 0.808 188.026321 0.238 189.021439 0.206 190.016602 0.298 191.024155 0.311 191.037079 0.742 192.032303 2.182 193.05278 1.798 193.088715 0.096 194.036835 0.21 194.04837 0.229 194.071213 0.175 202.041931 0.267 203.037201 0.413 204.032425 2.681 204.044922 0.167 205.040207 0.568 205.052673 0.113 206.048065 1.137 206.096603 0.112 208.063721 2.078 209.094833 0.125 211.123215 0.309 212.13092 0.179 214.029358 0.219 214.04213 0.113 215.037384 0.157 216.032471 2.053 217.040344 1.824 217.052933 0.534 218.048141 15.374 219.04335 0.167 219.068405 0.345 220.063843 0.63 228.057983 0.143 229.053116 0.089 230.048218 1.909 230.072815 0.115 231.056229 0.092 231.081543 0.126 232.063873 0.216 233.059052 0.103 234.067017 0.342 234.079529 0.182 235.074753 0.253 235.110489 0.164 237.126297 0.127 241.039963 0.133 242.048019 0.396 243.056046 0.425 243.068405 0.156 244.063721 2.324 245.084061 1.21 246.079529 0.197 247.099838 0.317 255.068359 0.154 256.063782 0.198 258.078918 0.282 260.095001 0.132 261.090118 15.737 270.079468 1.368 271.08725 1.963 272.095062 10.744 274.110931 0.297 284.095154 0.485 286.110474 0.107 287.106049 0.943 288.126434 0.12 315.051239 0.65 315.068207 0.564 315.109161 0.172 315.115692 0.458 315.119995 0.428 315.137085 100.0 315.1539 0.251 315.158905 0.568 315.164886 0.213 315.204651 0.499 315.223938 0.735 315.24881 0.223 316.13974 0.219 410.174042 1.462 END IONS BEGIN IONS TITLE=CCMSLIB00010143658 PEPMASS=410.174 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=MCE-DRUG NAME=Balovaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ncccc3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- INCHIAUX=GMPZPHGHNDMRKL-RZDIXWSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143658 SCANS=13934 44.049519 5.931 67.05423 0.305 70.065109 0.22 79.054123 0.851 80.04937 0.286 81.069786 4.443 91.054115 0.42 93.069839 0.328 96.044243 1.87 106.065193 0.281 108.080788 0.629 123.091728 0.254 125.015144 0.447 131.072815 0.859 132.069138 0.21 138.010452 0.488 140.026138 0.531 151.122879 0.304 154.04126 0.211 157.06395 0.329 162.101959 0.321 164.026733 0.23 165.021393 18.568001 166.041855 0.715 167.037384 0.406 173.521942 0.334 173.530594 0.26 177.021103 0.219 179.036789 0.43 180.031754 0.265 190.016418 0.273 191.023209 0.221 192.032272 2.182 193.05278 1.394 194.049133 0.212 203.037186 0.235 204.032379 2.681 205.0401 0.568 206.048035 1.137 208.06366 2.078 211.123077 0.309 216.03241 1.505 217.040283 0.637 218.048096 11.005 219.068161 0.345 220.063904 0.433 230.048309 1.398 234.067719 0.208 235.075241 0.213 242.047989 0.396 244.063629 2.002 245.083847 1.21 247.099945 0.298 258.078094 0.282 261.090027 15.737 270.079651 0.825 271.087219 1.963 272.095093 10.744 274.110931 0.297 284.095337 0.485 287.106079 0.943 315.051239 0.65 315.068207 0.564 315.137146 100.0 315.204651 0.499 315.223938 0.735 315.24881 0.223 316.139496 0.219 410.174042 1.462 END IONS BEGIN IONS TITLE=CCMSLIB00010143659 PEPMASS=410.174 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=MCE-DRUG NAME=Balovaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ncccc3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- INCHIAUX=GMPZPHGHNDMRKL-RZDIXWSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143659 SCANS=13935 44.049519 31.944 67.05423 1.641 70.065109 1.185 79.054123 4.585 80.04937 1.542 81.069786 23.926001 91.054115 2.261 93.069839 1.765 96.044296 10.068 106.065193 1.512 108.080788 3.389 123.091728 1.369 125.015144 2.408 131.072815 4.626 132.069138 1.132 138.010452 2.629 140.026138 2.858 151.122879 1.64 154.04126 1.134 157.06395 1.77 162.101959 1.73 164.026733 1.238 165.021393 100.0 166.041855 3.85 167.037384 2.185 177.021103 1.181 179.036789 2.315 180.031754 1.428 190.016418 1.47 191.023209 1.191 192.032272 11.751 193.05278 7.507 194.049133 1.144 203.037186 1.265 204.032379 14.438 205.0401 3.06 206.048035 6.122 208.06366 11.192 211.123077 1.665 216.03241 8.105 217.040283 3.43 218.048096 59.27 219.068161 1.855 220.063904 2.331 230.048309 7.528 234.067719 1.121 235.075241 1.149 242.047989 2.132 244.063629 10.782 245.083847 6.518 247.099945 1.603 258.078094 1.518 261.090027 84.750999 270.079651 4.441 271.087219 10.571 272.095093 57.860001 274.110931 1.602 284.095337 2.612 287.106079 5.078 315.137054 53.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010143660 PEPMASS=410.174 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=MCE-DRUG NAME=Balovaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ncccc3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- INCHIAUX=GMPZPHGHNDMRKL-RZDIXWSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143660 SCANS=13936 173.521942 0.369 315.051086 0.646 315.137146 100.0 315.20517 0.382 315.224091 0.784 316.139496 0.242 410.174438 1.616 END IONS BEGIN IONS TITLE=CCMSLIB00010143661 PEPMASS=410.174 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=MCE-DRUG NAME=Balovaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ncccc3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- INCHIAUX=GMPZPHGHNDMRKL-RZDIXWSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143661 SCANS=13937 96.043961 0.36 173.530594 0.26 315.051392 0.65 315.068207 0.564 315.137146 100.0 315.204285 0.499 315.223816 0.735 315.24881 0.223 410.171539 0.225 END IONS BEGIN IONS TITLE=CCMSLIB00010143662 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143662 SCANS=13938 46.346497 1.488 46.349136 2.19 53.038612 1.034 63.022938 0.815 65.038551 1.102 66.041885 0.321 66.04641 0.351 77.038551 0.388 79.041641 1.407 79.054214 1.417 80.049446 1.76 81.033455 0.538 81.057343 0.481 90.033813 1.728 91.041649 1.075 91.054176 1.951 92.025681 0.313 92.049461 0.817 92.057526 0.839 94.02877 0.428 94.041306 0.808 95.01268 0.995 95.049187 1.537 104.061974 0.438 105.0653 0.33 107.036537 8.161 108.044357 5.199 109.052231 1.714 109.064903 0.882 110.036194 2.636 119.036568 1.333 119.085442 4.378 120.044357 3.981 120.088791 2.977 121.028358 0.402 122.036186 0.896 122.059998 0.408 123.994766 1.531 124.075737 0.819 125.0597 13.351 127.018143 0.794 134.059875 0.576 135.031433 0.466 135.055237 0.345 136.039291 7.359 137.047119 5.233 137.059723 2.465 138.054947 0.829 145.039658 0.753 146.023712 1.399 147.031525 0.699 148.0392 1.616 149.701965 0.465 149.707611 0.347 149.710358 0.744 149.713623 1.894 149.716232 2.145 149.720123 0.744 149.725327 0.588 152.056274 0.651 152.070602 18.790001 152.997681 0.306 153.021744 0.72 155.070267 6.002 162.042633 0.878 162.054855 0.315 163.050125 1.61 164.034225 14.064 164.070663 11.936 165.065872 1.213 168.00853 0.731 168.993347 0.755 173.034592 0.483 173.517456 0.712 173.523361 1.237 173.52562 1.034 173.527771 1.029 174.018646 1.822 174.042603 1.211 179.000793 7.071 179.996033 1.317 180.065765 17.063 183.940521 0.737 189.065994 11.992 190.049988 5.17 190.072922 0.688 191.045273 6.187 192.052841 0.377 206.068726 2.168 206.071198 0.452 207.07663 1.133 251.069016 0.342 257.034973 0.56 268.027313 0.652 269.034912 0.443 284.022003 0.534 285.030426 1.038 286.038116 0.873 287.045532 0.689 288.054199 1.546 296.0224 0.434 297.030304 6.091 312.01712 0.878 313.025208 5.579 314.03302 16.677 316.048706 5.1 328.012421 0.405 332.079559 2.725 339.089569 0.482 340.01178 0.818 342.027557 43.062 343.035431 10.181 358.007172 0.653 358.058929 29.955999 417.13269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143663 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143663 SCANS=13939 46.346497 1.488 46.349136 2.19 79.054237 0.989 95.049522 0.659 107.036522 2.78 109.064995 0.882 119.085213 1.803 120.044304 1.311 120.088722 1.176 122.036171 0.896 124.075806 0.819 125.059761 5.622 127.018143 0.794 136.039322 1.7 137.047119 5.233 137.059753 2.465 148.039139 1.235 152.056274 0.651 152.070633 18.790001 153.021744 0.72 155.070282 6.002 162.042587 0.878 163.050079 1.507 164.034348 2.207 164.070679 11.936 165.065842 1.213 168.008453 0.731 168.993347 0.755 173.517456 0.712 173.522873 1.237 173.527771 1.029 174.042664 1.211 179.001022 1.87 180.065826 17.063 183.940521 0.737 189.06604 11.992 190.050018 5.17 190.072311 0.688 191.045334 6.187 206.068726 2.168 207.076706 1.133 285.030579 1.038 287.045532 0.689 288.054199 1.546 297.030304 6.091 313.025269 5.579 314.033081 16.677 316.048706 5.1 332.079559 2.725 342.027649 43.062 343.035461 10.181 358.007172 0.653 358.05899 29.955999 417.13269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143664 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143664 SCANS=13940 79.054237 2.296 95.049522 1.53 107.036522 6.456 109.064995 2.047 119.085533 4.18 120.044304 3.044 120.088997 2.656 122.036171 2.08 124.075806 1.903 125.059761 13.055 127.018143 1.843 136.039322 3.947 137.047119 12.152 137.059753 5.724 148.039139 2.867 152.056274 1.511 152.070633 43.633999 153.021744 1.672 155.070282 13.938 162.042587 2.039 163.050079 3.499 164.034348 5.125 164.070679 27.718 165.065842 2.816 168.008453 1.698 168.993347 1.754 173.522873 2.873 174.042664 2.812 179.001022 4.342 180.065826 39.624001 183.940521 1.711 189.06604 27.849001 190.050018 12.007 190.072311 1.598 191.045334 14.367 206.068726 5.035 207.076706 2.631 285.030579 2.411 287.045532 1.601 288.054199 3.591 297.030304 14.145 313.025269 12.956 314.033081 38.727001 316.048706 11.843 332.079559 6.329 342.027649 100.0 343.035461 23.643 358.007172 1.516 358.059052 69.565002 END IONS BEGIN IONS TITLE=CCMSLIB00010143665 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143665 SCANS=13941 46.346497 1.488 46.349113 2.19 119.085014 1.715 120.088448 1.14 173.52832 1.029 358.058777 8.745 417.13269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143666 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143666 SCANS=13942 46.346493 1.619 46.349171 1.987 119.085091 2.414 120.08873 1.574 173.526962 0.943 358.058716 26.996 417.132721 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143668 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143668 SCANS=13944 79.054237 2.296 95.049522 1.53 107.036522 6.456 109.064995 2.047 119.085533 4.18 120.044304 3.044 120.088997 2.656 122.036171 2.08 124.075806 1.903 125.059761 13.055 127.018143 1.843 136.039322 3.947 137.047119 12.152 137.059753 5.724 148.039139 2.867 152.056274 1.511 152.070633 43.633999 153.021744 1.672 155.070282 13.938 162.042587 2.039 163.050079 3.499 164.034348 5.125 164.070679 27.718 165.065842 2.816 168.008453 1.698 168.993347 1.754 174.042664 2.812 179.001022 4.342 180.065796 39.624001 183.940521 1.711 189.06604 27.849001 190.050018 12.007 190.072311 1.598 191.045334 14.367 206.068726 5.035 207.076706 2.631 285.030579 2.411 287.045532 1.601 288.054199 3.591 297.030304 14.145 313.025269 12.956 314.033051 38.727001 316.048706 11.843 332.079559 6.329 342.027618 100.0 343.035461 23.643 358.007172 1.516 358.058929 69.565002 END IONS BEGIN IONS TITLE=CCMSLIB00010143669 PEPMASS=417.132 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=MCE-DRUG NAME=KRN-633 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143669 SCANS=13945 46.346493 1.619 46.349171 1.987 119.085091 2.414 120.08873 1.574 173.526962 0.943 358.058685 26.996 417.132629 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143670 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143670 SCANS=13946 42.033886 0.613 51.022949 3.419 53.038574 0.511 55.054214 0.54 56.049385 2.043 57.069904 0.605 58.466557 0.751 58.470139 0.759 63.022926 0.302 65.038559 1.748 66.033638 0.805 67.054039 1.768 68.049393 2.391 70.065056 0.945 75.022865 0.504 76.018135 0.463 78.033783 5.201 79.041588 0.497 79.054169 1.037 80.049355 1.649 82.064995 1.96 84.075554 0.52 84.080688 11.985 84.086601 0.599 89.038513 0.309 90.033813 0.843 91.054131 0.55 92.049377 2.46 93.044632 3.99 93.057251 0.637 93.069794 1.151 94.052109 0.575 94.06501 1.341 95.049065 1.152 95.060127 0.999 95.072914 0.698 96.044334 13.302 102.033798 0.612 103.029091 0.362 104.049385 2.441 105.04464 2.631 105.057312 0.513 106.065025 3.45 107.060417 0.865 108.080704 2.583 109.039574 1.032 110.059982 2.499 110.096359 9.162 115.054108 0.672 116.049438 0.916 117.044655 1.414 117.057274 0.816 118.052483 1.647 118.065056 0.63 119.049049 0.3 119.060333 1.703 120.044365 0.66 120.068176 0.697 121.039589 0.505 121.075974 33.714001 121.084625 0.547 122.059921 0.287 123.055138 0.707 127.050156 0.818 128.049454 0.536 129.044662 1.666 130.039993 0.598 130.052551 0.803 130.065231 0.85 131.060333 8.664 132.068146 13.526 133.075989 29.346001 134.047424 0.349 134.060013 0.545 134.083786 3.197 135.055298 2.453 135.09137 0.763 139.05011 1.008 140.049393 0.439 142.052414 0.608 142.065231 0.352 143.047699 0.508 143.060333 1.917 144.055603 2.371 144.068146 1.056 145.063492 0.387 145.075989 4.446 146.071228 3.51 146.083878 1.67 147.055252 3.233 147.079041 0.379 147.09169 45.07 147.094223 0.481 148.086868 0.606 149.070969 0.42 149.703842 0.41 149.710083 0.682 149.713272 0.537 149.716049 2.458 149.718277 0.95 149.7258 0.491 153.044601 0.31 154.065048 0.693 155.060303 3.043 156.055557 1.32 156.068085 0.971 157.063416 2.821 157.076111 3.012 158.071213 0.845 158.084045 2.398 159.055374 1.081 159.078979 1.209 159.091843 3.04 160.086777 1.351 160.099716 4.632 161.07132 0.746 161.107483 5.021 162.066208 0.494 168.055573 0.343 168.068359 0.325 169.063522 0.453 169.076172 1.866 170.071335 6.796 170.084518 1.109 171.055344 0.305 171.066376 0.545 171.079132 2.873 171.091949 1.242 172.050339 0.535 172.087006 23.948999 173.070999 0.786 173.094559 1.64 173.107666 2.0 173.51442 0.567 173.517044 0.784 173.521545 0.963 173.524094 1.253 173.527985 1.108 173.532013 0.614 174.066269 0.578 174.102768 4.648 180.055664 0.363 182.071335 1.426 183.066544 0.45 183.079163 0.89 184.074417 1.914 184.087173 1.316 185.058609 0.281 185.082291 0.611 185.094681 0.372 185.107727 4.271 186.066284 0.315 186.102737 5.437 188.081955 1.332 194.071289 0.3 195.066437 0.356 195.079361 0.322 196.074234 0.274 196.087204 2.624 197.08223 2.411 197.095093 6.148 198.066406 1.023 198.090057 1.049 198.102676 15.253 199.074188 1.22 199.097946 5.66 199.110245 0.309 199.114212 0.918 200.082031 6.042 200.11853 10.443 211.061584 0.746 211.098068 1.069 212.069366 0.787 212.082611 0.609 212.105652 0.595 212.1185 2.337 213.077255 9.078 213.089661 0.297 213.102005 0.828 213.113693 18.351 214.084915 0.392 214.097672 3.717 214.121353 0.643 214.13385 1.326 215.093033 6.119 216.149734 1.407 221.082291 0.803 222.090347 0.39 223.098343 2.84 224.10553 0.439 224.118546 3.451 225.077621 0.863 225.12619 3.928 226.085205 2.163 226.135269 0.951 228.124924 2.453 233.103668 3.604 238.108734 0.548 238.134033 0.388 239.09285 2.414 239.0961 0.673 239.12944 20.701 240.100784 10.019 240.125 1.983 240.130646 1.663 240.136932 1.481 241.093933 0.62 241.097382 0.424 241.108643 100.0 241.120087 0.399 241.122955 0.668 241.138245 0.538 241.144455 0.531 243.124908 1.369 245.102402 0.799 253.14537 2.461 254.141495 0.535 256.119965 2.723 259.119415 11.239 266.140869 2.18 267.125183 2.133 269.140259 0.598 281.140656 0.935 282.135437 1.317 324.181671 0.886 400.13739 0.877 426.153717 3.18 443.143951 12.241 469.159424 4.297 483.17218 0.65 526.216919 41.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010143671 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143671 SCANS=13947 42.033859 0.613 55.054214 0.54 56.049385 2.043 57.069904 0.605 58.466557 0.751 58.470139 0.759 66.033638 0.805 67.054039 1.768 68.049393 2.391 70.065056 0.945 78.033966 0.646 80.049316 1.649 82.064995 1.96 84.075554 0.52 84.080688 11.985 84.086601 0.599 91.0541 0.55 92.049286 1.549 93.04464 3.99 93.069794 1.151 94.052109 0.575 94.064957 1.341 95.049042 0.636 95.060127 0.999 95.072914 0.698 96.044289 3.17 104.049309 0.865 105.044395 0.999 106.064987 3.45 107.06044 0.865 108.080704 2.583 109.039551 1.032 110.059898 0.805 110.096359 9.162 119.060341 1.552 120.06823 0.697 121.075996 33.714001 121.084625 0.547 123.055008 0.707 127.050095 0.818 130.065338 0.85 131.060379 8.664 132.068146 13.526 133.075989 29.346001 134.083801 3.197 135.055542 0.529 135.09137 0.763 139.05011 1.008 144.068115 0.964 145.075989 4.446 146.071289 3.293 146.083984 1.67 147.055603 0.844 147.091736 45.07 148.086884 0.606 155.060242 1.007 156.067963 0.669 157.063385 0.933 157.076157 3.012 158.070999 0.623 158.084076 2.398 159.055405 1.081 159.078918 1.209 159.091904 3.04 160.086716 1.351 160.099716 4.632 161.07132 0.746 161.107483 5.021 169.076263 1.866 170.071426 2.728 170.084518 1.109 171.079224 1.635 171.092117 1.242 172.087173 23.948999 173.070938 0.786 173.094559 1.64 173.107819 2.0 173.51442 0.567 173.517044 0.784 173.52272 1.175 173.527985 1.108 173.532013 0.614 174.102829 4.648 182.071243 0.552 184.087494 1.316 185.107803 4.271 186.10289 5.437 188.082001 1.332 196.087387 2.624 197.095093 6.148 198.066879 0.931 198.102859 15.253 199.07428 1.22 199.098068 5.66 199.114212 0.918 200.082138 6.042 200.118561 10.443 211.09819 1.069 212.083054 0.609 212.118652 2.337 213.077484 5.412 213.113907 16.327999 214.0979 2.882 214.133865 1.326 215.093277 6.119 216.149734 1.407 223.098557 2.84 224.118546 3.451 225.078629 0.563 225.12619 3.928 226.085327 2.163 226.135269 0.951 228.124924 2.453 233.103668 3.604 239.0961 0.673 239.129791 18.379999 240.10112 10.019 240.126678 1.075 240.130646 1.663 241.108871 100.0 241.138245 0.538 243.124908 1.369 245.102402 0.799 253.14537 2.461 254.141495 0.535 256.119965 2.723 259.119415 11.239 266.140869 2.18 267.125183 2.133 269.140259 0.598 281.140656 0.935 282.135437 1.317 324.181671 0.886 400.13739 0.877 426.153717 3.18 443.143951 12.241 469.159424 4.297 483.17218 0.65 526.216919 41.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010143672 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143672 SCANS=13948 110.096359 39.813 173.51622 37.403999 241.108932 82.088997 443.143219 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143673 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143673 SCANS=13949 42.033859 1.36 55.054214 1.199 56.049355 4.533 57.069904 1.343 66.033638 1.786 67.054008 3.924 68.049332 5.306 70.064941 2.096 78.033966 1.434 80.049271 3.658 82.064941 4.156 84.075554 1.155 84.080605 19.643999 91.0541 1.22 92.049286 3.436 93.044579 8.854 93.069588 1.16 94.052109 1.277 94.064896 2.975 95.049042 1.412 95.060127 2.216 95.072906 1.212 96.044289 7.033 104.049309 1.919 105.044395 2.217 106.064987 7.654 107.060471 1.919 108.080589 4.042 109.039551 2.29 110.059898 1.787 110.096298 8.494 119.060341 3.444 120.06823 1.546 121.075935 74.803001 121.084625 1.214 123.055008 1.57 127.050095 1.816 130.065338 1.887 131.060349 19.224001 132.068115 30.011 133.075943 65.112 134.083755 7.093 135.055542 1.174 135.091141 1.588 144.068115 2.138 145.076019 9.864 146.071228 7.306 146.083984 3.706 147.055603 1.873 147.091675 100.0 148.086884 1.344 155.060242 2.234 156.067963 1.484 157.063385 2.071 157.076187 6.683 158.070999 1.383 158.084106 5.321 159.055405 2.399 159.078918 2.684 159.091888 6.744 160.086777 2.998 160.099701 10.277 161.07132 1.656 161.107437 11.14 169.076111 4.141 170.071426 6.052 170.084549 2.461 171.079224 3.627 171.092102 2.756 172.087143 53.137001 173.070938 1.744 173.094559 3.638 173.107956 4.437 173.51442 1.257 173.527267 2.459 173.532013 1.362 174.102768 10.314 182.071243 1.225 184.087494 2.919 185.107864 7.719 186.102829 12.064 188.082001 2.955 196.087357 5.823 197.095093 13.641 198.067245 2.065 198.102844 33.842999 199.074371 2.706 199.098053 12.559 200.082245 13.406 200.118561 23.171 211.098099 2.372 212.083054 1.352 212.118637 5.185 213.077499 12.007 213.113953 36.227001 214.098007 6.394 214.133865 2.942 215.093277 13.577 223.098541 6.3 224.118561 7.657 225.078629 1.249 225.125641 3.371 226.085281 4.799 226.135269 2.11 228.124649 4.168 233.103531 1.541 239.0961 1.494 239.129822 40.780998 240.101166 22.23 240.126678 2.385 241.108963 75.335999 241.138245 1.193 245.102951 1.773 253.145493 4.508 254.141495 1.187 256.119873 2.877 259.119537 7.948 266.140778 2.5 267.126526 1.54 282.134949 1.527 426.150085 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010143674 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143674 SCANS=13950 58.466557 1.813 58.470139 1.833 84.080482 2.858 110.09613 6.436 173.517822 1.894 173.528839 2.214 241.108292 2.543 324.181671 2.138 443.14389 27.174 469.15976 2.943 526.216919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143675 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143675 SCANS=13951 56.04945 0.917 67.0541 0.802 68.049477 1.599 70.065201 0.712 80.049408 0.837 82.065048 1.96 84.080765 11.985 84.086601 0.599 93.044746 2.14 93.069885 1.151 94.065079 0.666 95.072922 0.698 107.060394 0.641 108.080788 2.583 110.096458 9.162 121.07608 23.778999 131.060425 5.966 132.068298 2.988 133.07608 12.342 134.083939 1.046 135.091583 0.763 139.05011 1.008 145.075821 1.043 146.071396 1.613 147.091812 28.75 157.076096 1.176 158.084 1.199 159.091934 2.294 160.086548 0.56 160.099762 1.259 161.107544 3.754 169.076675 0.729 170.084473 0.694 171.092133 0.965 172.087234 10.819 173.107605 1.394 173.52272 1.175 174.102921 2.582 185.107742 4.271 186.103043 2.412 196.087509 0.736 197.095108 3.417 198.06636 0.66 198.10289 4.861 199.074173 0.899 199.098068 3.27 199.114212 0.918 200.08197 3.426 200.11853 2.622 211.098328 0.701 212.118668 0.791 213.077454 4.901 213.113846 13.177 214.097748 2.147 215.093262 3.932 216.149734 1.407 223.098572 1.553 224.1185 1.799 225.126404 3.928 226.085419 1.067 228.125137 2.453 233.103699 3.604 239.129761 16.711 240.101059 6.955 240.130646 1.663 241.108841 100.0 243.124908 1.369 245.101761 0.668 253.145279 2.461 256.119995 2.723 259.119385 11.239 266.1409 2.18 267.124756 2.133 269.140259 0.598 281.140656 0.935 282.135712 1.317 400.13739 0.877 426.154327 3.18 443.144135 12.241 469.159332 4.297 483.17218 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010143676 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143676 SCANS=13952 42.033859 1.36 55.054214 1.199 56.049355 4.533 57.069904 1.343 66.033638 1.786 67.054008 3.924 68.049332 5.306 70.064941 2.096 78.033966 1.434 80.049271 3.658 82.064941 4.156 84.075554 1.155 84.080589 19.643999 91.0541 1.22 92.049286 3.436 93.044579 8.854 93.069588 1.16 94.052109 1.277 94.064896 2.975 95.049042 1.412 95.060127 2.216 95.072906 1.212 96.044289 7.033 104.049309 1.919 105.044395 2.217 106.064987 7.654 107.060471 1.919 108.080589 4.042 109.039551 2.29 110.059898 1.787 110.096298 8.494 119.060341 3.444 120.06823 1.546 121.075935 74.803001 121.084625 1.214 123.055008 1.57 127.050095 1.816 130.065338 1.887 131.060364 19.224001 132.068146 30.011 133.075958 65.112 134.083755 7.093 135.055542 1.174 135.091141 1.588 144.068115 2.138 145.076019 9.864 146.071228 7.306 146.083984 3.706 147.055603 1.873 147.09169 100.0 148.086884 1.344 155.060242 2.234 156.067963 1.484 157.063385 2.071 157.076187 6.683 158.070999 1.383 158.084106 5.321 159.055405 2.399 159.078918 2.684 159.091888 6.744 160.086777 2.998 160.099701 10.277 161.07132 1.656 161.107437 11.14 169.076111 4.141 170.071426 6.052 170.084549 2.461 171.079224 3.627 171.092102 2.756 172.087158 53.137001 173.070938 1.744 173.094559 3.638 173.107956 4.437 173.51442 1.257 173.532013 1.362 174.102768 10.314 182.071243 1.225 184.087494 2.919 185.107864 7.719 186.102829 12.064 188.082001 2.955 196.087357 5.823 197.095093 13.641 198.067245 2.065 198.10289 33.842999 199.074371 2.706 199.09816 12.559 200.082245 13.406 200.118546 23.171 211.098099 2.372 212.083054 1.352 212.118637 5.185 213.077499 12.007 213.113953 36.227001 214.098007 6.394 214.133865 2.942 215.093277 13.577 223.098541 6.3 224.118561 7.657 225.078629 1.249 225.125641 3.371 226.085281 4.799 226.135269 2.11 228.124649 4.168 233.103531 1.541 239.0961 1.494 239.129837 40.780998 240.101166 22.23 240.126678 2.385 241.108963 75.335999 241.138245 1.193 245.102951 1.773 253.145493 4.508 254.141495 1.187 256.119873 2.877 259.119537 7.948 266.140778 2.5 267.126526 1.54 282.134949 1.527 426.150085 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010143677 PEPMASS=526.217 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=MCE-DRUG NAME=BAY 87-2243 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1 INCHI=InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3 INCHIAUX=CDJNNOJINJAXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143677 SCANS=13953 58.466557 1.813 58.470139 1.833 84.080482 2.858 110.09613 6.436 173.528839 2.214 241.108292 2.543 324.181671 2.138 443.14389 27.174 469.15976 2.943 526.216797 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143678 PEPMASS=256.097 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=MCE-DRUG NAME=(S)-Ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1 INCHIAUX=OZWKMVRBQXNZKK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143678 SCANS=13954 41.038685 0.137 42.033936 0.828 50.01519 2.108 51.022995 61.673 51.025215 0.236 53.038616 6.64 55.01791 0.286 62.018467 0.137 65.038589 0.531 66.046402 0.105 67.041687 0.156 67.054253 0.284 75.022964 0.235 77.038567 28.051001 77.041039 0.265 77.043343 0.207 77.046356 0.177 78.033829 0.141 78.046387 0.2 79.021034 0.161 79.054214 0.798 80.049522 0.081 81.033539 0.305 94.041504 0.068 95.042534 0.081 95.045532 0.178 95.049133 68.543999 95.052017 0.81 95.055557 0.53 95.059776 0.502 95.062958 0.349 96.044418 0.255 97.053429 0.107 104.049416 0.601 105.024498 0.184 105.029343 0.206 105.033432 100.0 105.036789 0.646 105.040451 1.44 105.044754 11.218 105.049706 0.76 105.054619 0.28 105.056992 1.634 105.059029 0.116 106.041809 0.078 106.06501 5.739 106.073425 0.111 115.05423 0.098 120.044258 0.147 121.052383 0.065 132.044388 0.867 133.052246 0.532 134.060074 0.309 149.714081 0.204 149.717255 0.249 150.055252 0.161 173.523071 0.142 173.52652 0.121 178.050125 4.308 182.060135 0.075 193.088531 0.068 210.091614 1.125 211.09935 0.065 256.065399 0.117 256.097168 20.798 256.160919 0.154 END IONS BEGIN IONS TITLE=CCMSLIB00010143679 PEPMASS=256.097 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=MCE-DRUG NAME=(S)-Ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1 INCHIAUX=OZWKMVRBQXNZKK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143679 SCANS=13955 51.022877 1.033 53.038429 2.287 62.018467 0.137 77.038391 9.581 77.043343 0.207 77.046356 0.177 79.021034 0.161 79.054016 0.192 95.048927 34.366001 95.055939 0.53 95.059776 0.502 95.062958 0.349 104.049316 0.494 105.024498 0.184 105.033287 100.0 105.040848 1.44 105.044823 6.312 105.049782 0.76 105.054619 0.28 105.056633 1.634 105.059029 0.116 106.064857 5.739 106.073425 0.111 120.044144 0.147 132.044357 0.867 133.052246 0.532 134.060074 0.309 150.055252 0.161 173.52684 0.121 178.050247 2.943 210.091721 0.838 256.065399 0.117 256.097168 20.798 256.160919 0.154 END IONS BEGIN IONS TITLE=CCMSLIB00010143680 PEPMASS=256.097 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=MCE-DRUG NAME=(S)-Ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1 INCHIAUX=OZWKMVRBQXNZKK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143680 SCANS=13956 51.02282 1.983 53.038422 4.39 77.038368 18.386999 77.043343 0.397 77.046356 0.34 79.054016 0.369 95.048927 65.955002 95.055939 1.017 95.059776 0.964 95.062958 0.669 104.049316 0.948 105.033348 100.0 105.044388 12.115 105.050407 0.571 105.056961 3.136 106.064987 1.422 120.044144 0.282 132.044357 1.664 133.052246 1.022 134.060074 0.592 150.055252 0.309 178.050293 5.648 210.091599 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010143681 PEPMASS=256.097 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=MCE-DRUG NAME=(S)-Ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1 INCHIAUX=OZWKMVRBQXNZKK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143681 SCANS=13957 51.023281 0.14 53.038498 0.205 62.018467 0.137 77.038597 0.835 79.021126 0.116 95.048981 2.271 105.033348 100.0 105.040688 1.44 105.046066 1.21 105.049797 0.76 105.055244 0.39 105.059029 0.116 106.064957 3.162 106.073425 0.111 173.52684 0.121 178.050278 2.33 210.091934 0.67 256.065399 0.117 256.097565 3.716 END IONS BEGIN IONS TITLE=CCMSLIB00010143682 PEPMASS=256.097 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=MCE-DRUG NAME=(S)-Ketorolac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12 INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1 INCHIAUX=OZWKMVRBQXNZKK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143682 SCANS=13958 77.038567 0.365 79.020973 0.241 95.04879 0.772 105.024498 0.276 105.03315 100.0 105.041069 1.491 105.045898 1.745 105.0495 1.087 105.054619 0.419 106.064789 8.582 178.049942 1.12 210.091583 1.253 256.097107 31.1 256.160919 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010143683 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=MCE-DRUG NAME=sulfamerazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1 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=3 SPECTRUMID=CCMSLIB00010143683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143683 SCANS=13959 40.018276 0.725 41.038666 1.273 42.033916 1.972 43.017941 0.241 43.029171 2.367 44.049541 0.275 51.022991 0.64 52.018223 0.291 53.038635 24.077 54.033871 8.33 55.01791 0.287 56.049534 2.585 56.964676 1.147 61.010639 1.288 62.018528 0.36 63.022976 0.388 63.997593 0.671 65.038567 82.022003 65.041618 0.82 65.044601 0.653 66.033836 9.866 66.046417 0.275 67.029053 11.553 67.041649 0.271 68.049461 12.048 69.044754 1.275 79.02121 3.723 80.049469 51.686001 80.051559 0.692 80.945015 0.439 81.044701 25.054001 81.046906 0.477 83.04924 0.22 83.060417 0.571 84.044502 0.215 92.049454 100.0 92.052162 1.079 92.055679 1.879 92.059624 1.198 92.062706 0.973 93.044746 14.57 93.057274 3.012 94.065208 6.56 95.049057 0.747 105.033363 1.161 108.044411 79.175003 108.048172 0.621 108.055481 14.499 108.06218 0.63 110.060219 17.836 110.066795 0.402 110.071312 83.879997 110.074913 1.07 110.078148 0.653 111.04409 0.48 111.055313 8.882 116.966171 0.993 120.055771 0.797 134.978882 0.498 135.517487 0.509 142.950684 0.852 149.712906 0.281 149.715439 0.571 149.718475 0.447 155.060425 0.305 156.011566 99.709 156.041336 0.647 156.05574 0.338 156.514435 0.512 157.06369 0.362 162.02327 0.498 172.017929 11.431 173.5233 0.406 174.022324 10.966 176.970413 0.53 182.071686 1.301 184.074677 0.426 189.98819 0.44 190.018265 0.517 190.020325 0.456 190.028351 66.827003 190.038406 0.375 192.032471 0.236 198.090134 0.327 199.098206 9.859 201.113907 0.548 204.54335 0.906 204.965149 2.128 265.075867 85.266998 268.064789 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010143684 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=MCE-DRUG NAME=sulfamerazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1 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=3 SPECTRUMID=CCMSLIB00010143684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143684 SCANS=13960 42.033882 0.419 54.033787 1.291 56.964676 1.147 61.010639 1.288 62.018528 0.36 63.997593 0.671 65.038445 37.980999 65.042297 0.82 65.044601 0.653 66.0336 0.57 67.0289 2.991 68.049355 3.405 79.02121 3.723 80.049316 8.422 80.945015 0.439 81.044594 9.03 92.0494 100.0 92.055679 1.879 92.059624 1.198 92.062706 0.973 93.044563 2.29 93.057251 3.012 94.065216 6.56 95.049004 0.747 105.033363 1.161 108.04438 79.175003 108.054764 3.82 108.06218 0.63 110.06028 17.836 110.071304 61.597 110.078751 0.653 111.055153 2.105 116.966171 0.993 120.055771 0.797 134.978882 0.498 135.517487 0.509 142.950684 0.852 156.011581 99.709 156.041336 0.647 156.514435 0.512 162.02327 0.498 172.01796 11.431 173.523804 0.406 174.022324 10.966 176.970413 0.53 182.071777 1.301 184.074722 0.426 189.98819 0.44 190.028366 58.397999 199.098236 9.859 201.113907 0.548 204.54335 0.906 204.965149 2.128 265.075867 85.266998 268.064789 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010143685 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=MCE-DRUG NAME=sulfamerazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1 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=3 SPECTRUMID=CCMSLIB00010143685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143685 SCANS=13961 42.033882 0.419 54.033787 1.291 56.964653 1.147 61.010517 1.235 63.997593 0.671 65.038437 37.980999 65.042297 0.82 65.044601 0.653 66.0336 0.57 67.0289 2.991 68.049294 3.405 79.021042 2.462 80.049316 8.422 80.945015 0.439 81.044571 9.03 92.049309 100.0 92.055679 1.879 92.059624 1.198 92.062706 0.973 93.044563 2.29 93.057144 3.012 94.065033 1.996 95.049004 0.747 105.033119 0.557 108.044289 79.175003 108.054733 3.82 108.06218 0.63 110.060135 17.836 110.071152 55.563 110.078751 0.653 111.055153 2.105 116.966171 0.993 120.055611 0.797 135.517487 0.509 156.01152 2.765 162.02327 0.498 172.01799 0.776 176.971008 0.497 182.071777 1.301 184.074722 0.426 190.028397 2.992 199.098251 3.235 END IONS BEGIN IONS TITLE=CCMSLIB00010143686 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=MCE-DRUG NAME=sulfamerazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1 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=3 SPECTRUMID=CCMSLIB00010143686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143686 SCANS=13962 56.964752 0.36 61.010754 1.292 62.018528 0.361 65.038681 1.073 68.049522 1.168 79.021263 3.629 81.044807 0.956 92.049583 41.749001 93.05748 1.387 94.065262 5.851 105.03347 1.164 108.044495 52.486 108.054848 1.425 110.060905 2.953 110.071388 61.776001 120.056 0.564 134.978882 0.499 142.950684 0.855 156.011581 100.0 156.041458 0.649 156.514435 0.513 172.017944 11.465 173.523804 0.408 174.022354 3.632 176.969864 0.531 190.028397 47.777 199.098251 9.888 201.114166 0.55 204.965012 1.321 265.075958 13.783 268.064789 0.439 END IONS BEGIN IONS TITLE=CCMSLIB00010143687 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=MCE-DRUG NAME=sulfamerazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1 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=3 SPECTRUMID=CCMSLIB00010143687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143687 SCANS=13963 61.010639 0.521 79.021263 4.296 92.049591 12.621 94.065224 7.57 105.033371 0.907 108.044487 17.021999 110.061485 0.674 110.071381 41.483002 156.011566 100.0 156.041199 0.694 172.018005 6.38 174.022324 12.654 189.98819 0.507 190.028351 67.385002 199.09819 5.684 201.113602 0.518 204.54335 1.046 204.965225 2.455 265.075867 98.389 END IONS BEGIN IONS TITLE=CCMSLIB00010143688 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143688 SCANS=13964 41.038525 1.801 42.03384 0.167 43.054214 2.133 44.049412 22.371 44.051643 0.683 44.053947 0.179 58.064991 0.554 86.096138 100.0 86.102043 2.192 86.105598 1.997 86.108299 0.98 86.111954 0.436 86.115463 0.232 86.119019 0.157 140.016586 0.278 149.707748 0.046 149.709991 0.146 149.713257 0.045 149.715714 0.166 149.717972 0.144 149.720444 0.061 149.72522 0.091 168.011475 0.162 173.521194 0.046 173.523041 0.119 173.525986 0.104 253.100845 0.25 285.12738 7.117 END IONS BEGIN IONS TITLE=CCMSLIB00010143689 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143689 SCANS=13965 41.038525 1.801 42.03384 0.167 43.054214 2.133 44.049412 22.371 44.051643 0.683 44.053947 0.179 58.064991 0.554 86.096138 100.0 86.102043 2.192 86.105598 1.997 86.108299 0.98 86.111954 0.436 86.115463 0.232 86.119019 0.157 140.016586 0.278 149.709991 0.146 168.011536 0.162 173.523026 0.114 253.100845 0.25 285.12738 7.117 END IONS BEGIN IONS TITLE=CCMSLIB00010143690 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143690 SCANS=13966 41.038525 3.926 42.03384 0.363 43.05418 4.65 44.049412 48.769001 44.051643 1.488 44.053947 0.39 58.064999 1.208 86.096199 100.0 86.101807 1.161 86.105766 1.556 86.108353 0.88 86.112099 0.336 140.016586 0.607 168.011566 0.353 173.523026 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010143691 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143691 SCANS=13967 43.054359 0.161 44.049347 1.255 86.096054 100.0 86.102043 2.241 86.105446 2.041 86.108276 0.987 86.111847 0.446 86.11544 0.237 86.118919 0.16 253.100723 0.256 285.127289 7.276 END IONS BEGIN IONS TITLE=CCMSLIB00010143692 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143692 SCANS=13968 43.054482 0.165 44.049431 2.097 58.064945 0.107 86.096191 100.0 86.10215 1.04 86.105705 1.594 86.108315 0.98 86.112007 0.387 86.115486 0.225 86.119133 0.131 149.709991 0.146 168.011505 0.125 253.101135 0.097 285.127777 1.502 END IONS BEGIN IONS TITLE=CCMSLIB00010143693 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143693 SCANS=13969 41.038532 3.926 42.03384 0.363 43.054188 4.65 44.049419 48.769001 44.051643 1.488 44.052788 1.177 44.053947 0.39 58.065002 1.208 86.096214 100.0 86.101814 1.161 86.105766 1.556 86.108353 0.88 86.112099 0.336 140.016586 0.607 168.011566 0.353 173.523026 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010143694 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143694 SCANS=13970 43.054359 0.161 44.049335 1.255 86.096031 100.0 86.102066 2.241 86.105423 2.041 86.108299 0.987 86.111847 0.446 86.11544 0.237 86.118919 0.16 253.100723 0.256 285.127289 7.276 END IONS BEGIN IONS TITLE=CCMSLIB00010143695 PEPMASS=285.127 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=MCE-DRUG NAME=Articaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143695 SCANS=13971 43.054482 0.165 44.049438 2.097 58.064945 0.107 86.096199 100.0 86.102203 1.04 86.105721 1.594 86.108322 0.98 86.112007 0.387 86.115486 0.225 86.119133 0.131 168.011505 0.125 253.101135 0.097 285.127869 1.502 END IONS BEGIN IONS TITLE=CCMSLIB00010143696 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143696 SCANS=13972 41.038689 1.022 43.017941 1.228 51.022987 0.897 53.03862 0.529 55.017887 15.347 55.054272 5.184 61.010544 0.693 62.018448 0.491 63.022953 1.722 65.038582 2.026 67.054207 3.584 69.033493 1.694 69.069901 1.449 74.015121 0.762 74.930901 2.827 75.022919 0.349 76.03083 0.443 76.92794 6.192 77.038574 0.568 78.046364 0.342 79.05423 5.236 81.069893 4.626 83.049141 3.462 83.085548 0.517 86.015167 0.362 86.096458 0.592 87.022957 2.533 88.030746 0.323 89.038589 1.883 91.05423 6.723 91.060425 0.446 93.069878 4.24 95.049187 2.18 95.085556 3.233 97.064796 0.624 98.015114 1.2 99.022942 0.667 100.030769 0.388 102.046432 0.786 103.054359 0.69 105.044708 0.348 105.069931 8.486 107.049171 10.625 107.085571 2.168 109.06488 1.075 110.015129 0.91 111.022972 2.236 113.038605 1.223 115.05426 16.332001 116.06208 3.396 117.069916 4.616 119.085686 3.855 121.064934 2.166 121.101387 0.376 122.015152 0.69 123.022957 0.357 123.080566 2.54 126.046463 1.046 128.062103 3.621 129.069946 6.599 130.077835 0.476 131.049255 1.149 131.085648 7.412 133.064911 9.336 133.101349 0.862 134.015137 0.318 135.022964 0.724 135.080566 5.996 137.038681 1.446 139.054291 4.781 140.061966 0.234 141.069946 6.372 142.077866 2.347 143.085617 5.552 144.057053 6.016 144.093887 0.451 145.06488 3.272 145.101227 2.12 146.07312 0.478 147.080597 2.253 147.116806 0.569 148.088562 0.528 149.038696 0.329 149.70697 0.529 149.713058 0.484 149.715714 1.3 149.718781 0.741 149.721146 0.569 149.727905 0.326 150.046478 4.264 151.054291 0.491 152.062088 5.054 153.069946 3.737 154.077759 2.244 154.941727 1.8 155.060394 0.339 155.085587 7.715 156.09346 1.337 157.064911 8.057 157.10144 4.728 158.072723 1.023 159.064972 0.413 159.080536 24.128 159.116577 0.723 161.038696 5.112 161.09642 0.916 162.046524 4.872 163.054337 14.73 164.062149 12.952 165.070007 59.362999 165.078125 0.371 166.077866 3.45 167.08577 8.672 167.102219 0.37 168.057144 1.117 168.093506 2.381 169.06488 1.898 169.07666 0.498 169.101379 8.547 170.072937 0.738 170.109222 0.913 170.955811 0.829 171.080704 4.61 171.117172 1.963 172.088242 0.534 172.952682 2.443 173.096451 1.49 173.517883 0.506 173.523483 0.641 173.526276 0.57 174.046616 0.648 176.062271 1.306 177.069977 0.57 178.077957 4.893 179.0858 6.2 180.09375 2.675 181.064972 2.305 181.101425 8.205 182.072845 2.453 182.109253 1.208 183.080673 6.359 183.117142 3.751 184.088516 2.396 185.096481 7.957 185.132935 1.675 186.104401 1.357 187.05452 0.678 187.112076 1.046 188.062225 0.7 189.070023 1.367 189.127472 1.727 190.078125 0.985 190.96344 0.785 191.085678 2.608 191.954407 0.796 192.093567 4.552 193.101578 3.356 194.072815 0.588 194.109467 1.895 195.080811 2.055 195.117203 4.067 196.088577 2.188 197.096283 10.165 197.132675 2.625 198.046402 0.457 198.104111 17.864 198.109604 0.243 199.054199 0.426 199.111954 21.952999 199.147858 0.96 200.06221 3.697 200.119858 4.338 201.070068 2.684 202.077896 14.116 202.083694 0.233 203.085754 3.966 204.093643 0.66 205.064987 0.282 205.101624 1.799 206.109451 0.374 207.080826 0.526 207.117218 2.459 208.088577 0.57 208.124878 0.38 209.096527 2.552 209.132935 2.19 209.964951 0.611 210.104355 2.753 211.112228 6.115 212.120026 6.225 213.12796 4.026 214.135666 4.57 215.143707 2.547 217.101044 0.517 218.109573 1.239 219.117523 0.829 221.134064 0.577 222.104095 0.287 223.112213 4.542 223.148651 0.771 224.120224 0.921 225.127792 10.981 226.135574 0.913 227.123459 0.685 227.143402 85.172997 227.153961 0.383 227.156601 0.579 228.151932 0.392 232.956161 3.186 233.132858 1.407 235.11232 0.398 235.147598 0.362 236.120041 0.866 237.127914 3.747 238.13475 0.569 239.143387 0.712 241.158997 1.12 250.135651 0.24 251.143356 13.502 252.151215 6.325 253.159332 1.39 265.160004 0.588 269.153961 31.495001 270.161835 4.052 275.180206 0.571 293.190674 15.665 311.115784 0.685 311.20108 100.0 311.284973 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143697 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143697 SCANS=13973 41.038689 1.022 43.017948 1.228 53.03862 0.529 55.017883 15.347 55.054268 5.184 61.010544 0.693 62.018448 0.491 67.054199 3.584 69.033493 1.694 69.069878 1.449 74.930901 2.827 76.92794 6.192 79.054214 5.236 81.069893 4.626 83.049141 3.462 83.085548 0.517 86.096458 0.592 91.054214 6.723 91.060425 0.446 93.069862 4.24 95.049255 2.18 95.085556 3.233 97.064796 0.624 103.054543 0.69 105.069962 8.486 107.049194 10.625 107.085556 2.168 109.06488 1.075 115.054329 1.322 116.062141 0.834 117.069939 4.616 119.085724 3.855 121.064972 2.166 121.101387 0.376 123.080566 2.54 128.062286 1.938 129.070023 6.599 130.077911 0.476 131.049332 1.149 131.085693 7.412 133.064941 9.336 133.101364 0.862 135.080566 5.996 141.070099 6.372 142.078049 2.347 143.085678 5.552 144.057175 3.454 144.093887 0.451 145.064972 3.272 145.101242 2.12 146.07312 0.478 147.080612 2.253 147.116806 0.569 148.088562 0.528 149.707764 0.529 149.717987 0.741 149.722061 0.475 152.062332 0.485 153.070145 2.47 154.077972 2.138 154.941727 1.8 155.085663 7.715 156.093567 1.337 157.064987 8.057 157.101517 4.728 158.072891 1.023 159.064972 0.413 159.080643 15.592 159.116135 0.445 161.09642 0.916 165.070145 4.619 166.077927 3.45 167.085953 8.672 167.102219 0.37 168.093552 2.381 169.064255 0.52 169.077209 0.484 169.101471 8.547 170.073227 0.738 170.109222 0.913 170.955811 0.829 171.080795 4.61 171.117249 1.963 172.088165 0.534 172.952682 2.443 173.096466 1.49 173.517883 0.506 173.523178 0.596 173.527084 0.511 178.078156 4.893 179.085999 6.2 180.093933 2.675 181.065033 0.499 181.101517 8.205 182.074005 0.387 182.109344 1.208 183.080933 5.284 183.117172 3.751 184.088593 2.396 185.096558 7.957 185.133057 1.675 186.104401 1.357 187.112076 1.046 189.127472 1.727 190.079437 0.505 190.96344 0.785 191.0858 1.981 191.954407 0.796 192.093811 4.552 193.101654 3.356 194.072968 0.449 194.109573 1.895 195.080994 2.055 195.117233 4.067 196.088669 2.188 197.09642 6.692 197.132843 1.397 198.104294 13.343 199.112061 14.594 199.147003 0.561 200.119919 4.338 203.085983 0.908 204.093811 0.66 205.101852 1.799 206.109451 0.374 207.117401 2.459 208.088654 0.57 208.124878 0.38 209.096634 2.552 209.132935 2.19 209.964951 0.611 210.104477 2.753 211.112244 6.115 212.120117 6.225 213.128006 4.026 214.135681 4.57 215.143707 2.547 217.101059 0.517 218.109695 1.239 219.117523 0.829 221.134064 0.577 223.112244 4.542 223.148651 0.771 224.120392 0.921 225.127945 10.981 227.123459 0.685 227.143646 41.159 228.152176 0.392 232.956161 3.186 233.132935 1.407 235.11232 0.398 235.147598 0.362 236.120132 0.866 237.127975 3.747 238.13475 0.569 239.143387 0.712 241.158997 1.12 251.143494 13.502 252.151306 6.325 253.159332 1.39 265.160004 0.588 269.154022 31.495001 270.161865 4.052 275.180206 0.571 293.190674 15.665 311.115784 0.685 311.20108 100.0 311.284973 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143698 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143698 SCANS=13974 55.01778 11.926 159.080154 31.691 172.95253 10.497 173.527084 8.79 183.116989 8.442 185.09642 11.287 197.09642 8.803 199.111893 13.056 211.112183 21.903 212.120316 9.247 213.128265 8.489 215.143417 8.565 223.111542 16.802999 225.127731 39.195999 227.143539 100.0 251.143555 43.869999 252.151031 23.231001 269.154266 54.657001 270.162506 11.332 293.191132 27.358999 311.20166 90.602997 END IONS BEGIN IONS TITLE=CCMSLIB00010143699 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143699 SCANS=13975 55.017899 0.459 81.069992 0.872 86.096458 0.592 95.085632 1.288 123.080475 1.878 131.086105 0.502 133.064835 0.721 145.101212 0.848 147.080383 0.637 147.11705 0.569 149.707275 0.529 149.717987 0.741 154.941772 1.786 157.064758 1.02 159.080566 4.633 169.100693 0.507 170.955994 0.669 172.952545 2.443 173.096436 0.51 173.523666 0.596 181.100937 0.612 183.117233 0.941 185.096405 2.067 189.127472 1.727 190.963287 0.608 191.954407 0.796 193.101913 0.92 195.117157 0.606 197.09613 2.043 199.111893 2.754 205.102722 0.457 209.09671 1.327 209.964951 0.611 211.112076 6.115 212.119812 1.029 213.127777 1.78 214.13501 0.506 215.143692 1.549 223.112228 4.542 225.127762 7.079 227.143463 13.038 232.956161 3.186 233.133102 1.008 237.128006 1.571 239.143692 0.712 241.158997 1.12 251.143341 13.502 252.151169 4.853 253.159195 1.39 265.160004 0.588 269.153961 31.495001 270.161682 4.052 275.180206 0.571 293.190613 15.665 311.115784 0.685 311.20105 100.0 311.284973 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143700 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143700 SCANS=13976 41.038761 2.235 43.017967 6.962 53.03862 2.998 55.017883 86.984001 55.054256 29.382 61.010544 3.928 62.018398 2.553 67.054199 20.313999 69.033531 9.601 69.069893 8.213 74.930916 16.023001 76.927933 35.095001 79.05423 29.677 81.069878 26.216999 83.049171 19.621 83.085579 2.732 91.054214 38.103001 91.060425 2.527 93.06987 24.034 95.049255 12.356 95.085556 18.323999 97.064728 3.377 103.054543 3.909 105.069962 48.095001 107.04921 60.222 107.085655 9.897 109.064743 6.092 115.054329 7.494 116.062141 4.729 117.069946 26.165001 119.085747 21.85 121.064995 12.274 121.101387 2.132 123.080643 10.291 128.062286 10.984 129.070007 37.398998 130.077911 2.697 131.049332 6.511 131.085648 42.008999 133.064957 52.915001 133.101227 3.921 135.080582 33.983002 141.070099 36.113998 142.078049 13.301 143.085632 31.465 144.057159 19.576 144.093887 2.554 145.064957 18.546 145.101318 12.018 146.07312 2.709 147.08078 12.771 148.088562 2.994 149.708267 2.852 149.722061 2.694 152.062332 2.751 153.070145 13.997 154.077972 12.119 155.085648 43.73 156.093567 7.578 157.064987 45.665001 157.101486 26.797001 158.072891 5.797 159.064972 2.341 159.080688 80.154999 159.116135 2.522 161.096344 5.19 165.070175 26.179001 166.077957 19.554001 167.085938 49.150002 167.102219 2.1 168.093628 13.495 169.064255 2.949 169.077209 2.742 169.101517 48.442001 170.073227 4.183 170.109222 5.175 171.080826 26.128 171.11734 11.126 172.088165 3.025 172.952881 5.047 173.096497 8.196 173.522629 3.02 178.078079 27.731001 179.086044 35.141998 180.093918 15.162 181.065033 2.828 181.101578 46.501999 182.074005 2.193 182.109604 6.844 183.080963 29.947001 183.117264 21.259001 184.088654 13.582 185.096649 45.099998 185.133224 8.668 186.104797 7.689 187.11203 5.185 190.079437 2.864 190.963562 4.449 191.085938 11.23 192.093826 25.798 193.101685 19.023001 194.072968 2.543 194.109711 10.742 195.081039 11.646 195.117264 23.052999 196.088776 12.401 197.096497 37.93 197.132843 5.921 198.104309 75.625999 199.112122 82.716003 200.119888 24.584999 203.085983 5.147 204.093765 3.741 205.101776 10.198 206.109451 2.12 207.117447 13.935 208.088654 3.228 208.124878 2.152 209.096695 14.466 209.133102 10.309 210.104446 15.606 211.112442 15.183 212.120255 31.604 213.128067 22.819 214.135727 22.9 215.144409 5.215 217.101059 2.931 218.10968 7.024 219.117325 4.7 223.112427 13.062 224.120438 5.221 225.128174 26.392 227.143738 100.0 228.152176 2.222 233.133194 4.632 235.11232 2.254 235.147598 2.054 236.120209 4.909 237.127975 21.239 239.143646 2.273 251.143677 12.05 252.151611 10.524 269.15506 3.298 END IONS BEGIN IONS TITLE=CCMSLIB00010143701 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143701 SCANS=13977 41.038658 2.483 43.017918 1.869 55.017895 18.913 55.054287 5.347 62.018494 1.193 67.054222 3.396 69.033447 3.046 69.069839 1.943 74.93084 1.993 76.927948 4.471 79.054169 2.963 81.069878 7.515 83.049072 3.652 83.085526 1.255 91.054222 3.816 93.069862 6.303 95.085518 6.467 97.064857 1.516 105.069954 6.678 107.049164 8.407 107.08548 5.267 109.065125 1.492 117.069908 3.038 119.08567 3.826 121.064926 2.887 123.080582 6.172 129.070084 4.601 131.085709 9.915 133.064941 12.324 133.101471 2.094 135.080551 9.436 141.070053 4.505 143.085785 6.528 144.057266 2.033 145.064987 3.996 145.101135 3.71 147.080475 4.632 147.116516 1.226 154.941696 4.373 155.085709 6.375 157.065033 8.582 157.101562 5.854 159.080673 37.882 161.096497 1.91 165.069992 2.037 166.07782 1.764 167.085999 7.317 168.093307 1.848 169.101486 11.485 170.955658 2.013 171.080704 4.792 171.117111 2.808 172.952774 5.615 173.096451 3.619 173.517883 1.23 178.078369 4.738 179.085876 5.126 180.094025 1.683 181.101471 9.297 182.108902 1.805 183.080826 3.594 183.117065 7.6 184.088425 1.954 185.096481 12.49 185.132904 4.07 186.103409 1.309 187.112122 2.542 191.085556 2.754 192.093796 4.917 193.101547 7.421 194.109299 2.274 195.080856 1.988 195.117218 8.238 196.08844 2.693 197.096436 7.327 197.132843 3.394 198.104279 16.171 199.112045 23.802999 199.147003 1.362 200.119995 4.325 204.093857 1.276 205.101654 3.118 207.117355 5.608 209.096512 4.599 209.132797 5.321 210.104523 6.157 211.112335 13.303 212.12001 15.124 213.128006 9.175 214.135727 11.104 215.143524 6.189 218.109726 2.778 219.117737 1.767 221.134064 1.402 223.11232 8.844 223.148651 1.872 224.120331 1.466 225.128006 26.68 227.123459 1.665 227.143677 100.0 233.13266 3.418 236.120041 1.926 237.127945 7.136 238.13475 1.382 239.142746 1.251 251.143707 15.845 252.151382 15.367 253.159622 1.698 269.154175 10.757 270.162079 3.658 293.19104 3.659 311.201599 6.437 END IONS BEGIN IONS TITLE=CCMSLIB00010143702 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143702 SCANS=13978 55.017899 0.459 81.069992 0.872 86.096458 0.592 95.085632 1.288 123.080475 1.878 131.086105 0.502 133.064835 0.721 145.101212 0.848 147.080383 0.637 147.11705 0.569 149.707275 0.529 149.717987 0.741 154.941772 1.786 157.064758 1.02 159.080673 4.633 169.100693 0.507 170.955994 0.669 172.952545 2.443 173.096436 0.51 181.100937 0.612 183.117233 0.941 185.096405 2.067 189.127472 1.727 190.963287 0.608 191.954407 0.796 193.101913 0.92 195.117157 0.606 197.09613 2.043 199.111893 2.754 205.102722 0.457 209.09671 1.327 209.964951 0.611 211.112137 6.115 212.119812 1.029 213.127777 1.78 214.13501 0.506 215.143692 1.549 223.112259 4.542 225.127792 7.079 227.143555 13.038 232.956161 3.186 233.133102 1.008 237.128006 1.571 239.143692 0.712 241.158997 1.12 251.143417 13.502 252.151169 4.853 253.159195 1.39 265.160004 0.588 269.154022 31.495001 270.161682 4.052 275.180206 0.571 293.190613 15.665 311.115784 0.685 311.20108 100.0 311.284973 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143703 PEPMASS=311.201 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=MCE-DRUG NAME=Altrenogest [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 INCHIAUX=VWAUPFMBXBWEQY-ANULTFPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143703 SCANS=13979 41.038761 2.235 43.017967 6.962 53.03862 2.998 55.01791 86.984001 55.054295 29.382 61.010544 3.928 62.018398 2.553 67.05423 20.313999 69.033531 9.601 69.069893 8.213 74.930916 16.023001 76.927956 35.095001 79.054268 29.677 81.069908 26.216999 83.049171 19.621 83.085579 2.732 91.054268 38.103001 91.060425 2.527 93.069908 24.034 95.049255 12.356 95.085556 18.323999 97.064728 3.377 103.054543 3.909 105.069992 48.095001 107.049225 60.222 107.085655 9.897 109.064743 6.092 115.054329 7.494 116.062141 4.729 117.069992 26.165001 119.085747 21.85 121.064995 12.274 121.101387 2.132 123.080643 10.291 128.062286 10.984 129.070053 37.398998 130.077911 2.697 131.049332 6.511 131.085709 42.008999 133.065002 52.915001 133.101227 3.921 135.080627 33.983002 141.070129 36.113998 142.078049 13.301 143.085724 31.465 144.057159 19.576 144.093887 2.554 145.065048 18.546 145.101395 12.018 146.07312 2.709 147.08078 12.771 148.088562 2.994 149.708267 2.852 149.722061 2.694 152.062332 2.751 153.070145 13.997 154.077972 12.119 155.085709 43.73 156.093567 7.578 157.065063 45.665001 157.101517 26.797001 158.072891 5.797 159.064972 2.341 159.08075 80.154999 159.116135 2.522 161.096344 5.19 165.070206 26.179001 166.077957 19.554001 167.085968 49.150002 167.102219 2.1 168.093628 13.495 169.064255 2.949 169.077209 2.742 169.101562 48.442001 170.073227 4.183 170.109222 5.175 171.080856 26.128 171.11734 11.126 172.088165 3.025 172.952881 5.047 173.096497 8.196 178.078171 27.731001 179.08609 35.141998 180.093918 15.162 181.065033 2.828 181.101578 46.501999 182.074005 2.193 182.109604 6.844 183.080994 29.947001 183.11731 21.259001 184.088654 13.582 185.096634 45.099998 185.133224 8.668 186.104797 7.689 187.11203 5.185 190.079437 2.864 190.963562 4.449 191.085938 11.23 192.093826 25.798 193.101685 19.023001 194.072968 2.543 194.109711 10.742 195.081039 11.646 195.117264 23.052999 196.088776 12.401 197.096497 37.93 197.132843 5.921 198.10434 75.625999 199.112152 82.716003 200.119904 24.584999 203.085983 5.147 204.093765 3.741 205.101776 10.198 206.109451 2.12 207.117447 13.935 208.088654 3.228 208.124878 2.152 209.096695 14.466 209.133102 10.309 210.104446 15.606 211.112442 15.183 212.120224 31.604 213.128113 22.819 214.135727 22.9 215.144409 5.215 217.101059 2.931 218.10968 7.024 219.117325 4.7 223.112427 13.062 224.120438 5.221 225.128204 26.392 227.143768 100.0 228.152176 2.222 233.133194 4.632 235.11232 2.254 235.147598 2.054 236.120209 4.909 237.127975 21.239 239.143646 2.273 251.143677 12.05 252.151611 10.524 269.15506 3.298 END IONS BEGIN IONS TITLE=CCMSLIB00010143704 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143704 SCANS=13980 41.038593 4.128 42.033905 1.401 43.017803 3.285 43.054195 6.685 44.979404 22.398001 51.022984 1.488 53.038616 1.575 55.054192 7.483 57.033329 3.164 57.069798 1.639 58.994987 5.922 59.048969 1.467 63.022923 1.272 65.038567 1.539 67.054138 8.604 69.069771 9.159 70.994965 20.979 71.012688 1.157 71.048996 9.404 77.038559 4.287 78.046371 2.973 79.054146 5.438 81.069771 13.822 82.065147 0.575 83.085373 2.698 85.010574 3.62 85.064812 0.53 89.038559 1.847 91.054176 7.161 93.069817 8.224 95.04908 4.473 95.085442 7.666 97.010612 9.331 97.101028 2.443 99.026314 1.224 99.080345 3.659 100.021423 1.996 101.096069 2.061 102.046387 1.056 103.054192 4.67 104.062042 4.041 105.044724 0.818 105.069832 7.969 107.085449 6.651 109.010635 1.744 109.064857 0.59 109.101105 6.693 111.026192 12.476 111.080368 1.202 112.021492 23.802999 112.034134 0.639 113.029305 2.05 113.059578 5.55 114.037178 0.537 115.054214 3.006 117.054581 0.848 117.069878 1.679 118.065147 0.803 119.085487 4.958 120.080666 3.23 121.010612 1.983 121.101166 3.299 122.018471 2.693 123.026291 1.816 123.11689 1.914 125.041878 1.763 125.095955 3.736 126.037148 16.43 128.062042 0.928 129.069763 1.556 130.032104 2.616 130.077713 0.899 131.070145 4.994 131.085571 3.218 132.080765 0.691 133.101166 3.199 134.018616 0.69 135.026337 2.386 135.116653 1.536 136.021637 0.534 137.029388 1.576 137.041946 8.076 137.132751 0.775 138.037292 1.403 139.111969 1.694 140.052841 7.968 141.054596 4.033 141.069931 0.761 141.127838 1.81 142.077698 1.668 143.085678 2.549 144.080734 1.98 144.093338 2.012 145.101074 2.958 147.026367 0.578 147.116837 3.251 148.034119 1.178 149.04184 1.737 149.133255 1.011 149.695602 0.524 149.702957 1.043 149.706406 1.422 149.71048 1.762 149.711975 0.647 149.714874 3.431 149.717712 2.742 149.72113 2.47 149.725327 1.701 149.728287 1.164 149.732147 0.745 149.735931 0.54 149.739227 0.663 150.037186 4.125 151.044998 15.993 151.057724 1.338 151.11171 2.737 152.052826 10.841 152.062103 1.055 153.091293 3.705 154.068237 1.176 155.085495 1.53 156.093399 1.235 157.101242 2.02 158.109314 1.366 159.06488 1.089 159.116867 1.97 161.041946 1.374 162.037186 0.805 163.045105 3.148 163.057755 2.282 164.052933 9.12 165.060776 1.47 165.073441 0.776 165.127914 0.815 166.068634 3.389 168.080978 0.508 169.101379 1.11 172.112411 0.712 173.132538 6.03 173.517731 1.775 173.521744 1.735 173.524414 2.354 173.527084 2.061 173.529877 1.731 175.057693 1.217 176.052979 3.813 177.060806 2.857 177.07338 1.365 178.068619 100.0 178.077789 0.759 179.076523 0.654 180.084473 1.955 181.101456 0.661 184.112091 1.284 187.148407 0.644 189.073486 0.94 190.06868 4.427 191.088913 1.775 192.084305 5.016 198.127884 0.837 202.06868 1.685 203.089111 0.904 204.08432 7.049 206.099991 8.877 208.116028 0.906 211.148438 1.597 216.084686 2.371 218.100021 3.944 220.116867 0.809 230.100281 2.301 232.115768 56.213001 234.13179 1.665 236.143417 1.05 244.11586 1.703 246.131332 4.058 248.147202 1.478 252.174896 1.36 258.131042 1.096 276.178711 2.06 286.16275 47.797001 288.177002 0.781 304.17334 84.844002 316.209564 13.931 334.220306 1.289 386.251831 11.647 404.262482 13.984 474.267578 2.418 492.278015 26.146 END IONS BEGIN IONS TITLE=CCMSLIB00010143705 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143705 SCANS=13981 41.038555 4.865 43.017769 3.872 43.054195 7.879 44.979286 1.745 55.054077 8.819 57.033329 3.729 57.069759 1.931 58.994862 3.201 59.048969 1.73 65.03846 1.358 67.054016 10.141 69.069695 10.796 70.994812 5.125 71.012688 1.364 71.048988 11.084 79.054016 5.963 81.069702 16.291 83.085289 3.179 85.010498 2.086 91.054031 5.749 93.06971 9.693 95.04895 4.27 95.08535 9.035 97.010468 2.169 97.101028 2.88 99.026352 1.396 99.080345 4.312 100.021271 2.352 101.096069 2.43 105.069756 6.918 107.085381 7.839 109.101036 7.888 111.0261 14.704 111.080368 1.417 112.021423 28.055 113.029175 1.994 113.059578 6.541 117.054581 0.999 119.085426 5.472 120.08046 2.014 121.101173 3.889 123.026405 1.43 123.11689 2.256 125.041862 2.078 125.095955 4.403 126.037117 19.365 129.069504 1.834 130.032013 1.739 131.070145 5.887 131.085632 2.513 133.101181 3.77 135.026443 2.024 135.116653 1.81 137.04187 8.024 137.132751 0.913 138.037292 1.653 139.111969 1.996 140.052826 9.221 141.054596 4.753 141.127838 2.134 143.085892 3.005 144.080521 1.762 144.093216 2.372 145.100876 2.584 147.116898 2.739 148.034164 1.389 149.041733 2.047 149.133255 1.192 150.037064 2.529 151.044952 18.85 151.057739 1.577 151.111771 3.225 152.052795 12.777 153.091293 4.367 154.067947 1.386 157.101242 2.381 158.109436 1.61 159.06488 1.284 159.116837 1.714 163.0578 2.689 164.052963 10.749 165.060684 1.732 165.127914 0.96 166.068695 3.994 173.132477 5.458 173.517731 2.092 173.523727 2.648 173.527756 2.429 173.529877 2.04 176.052979 4.494 178.068619 37.976002 180.084641 2.304 184.112091 1.513 190.068787 5.217 192.084473 5.912 204.084366 8.308 206.100006 10.462 208.116028 1.068 211.148788 1.535 216.085037 2.044 218.100006 4.648 220.116867 0.954 230.100876 1.19 232.115875 13.134 234.13179 1.963 244.116257 1.546 246.131378 4.783 248.147202 1.742 276.178711 2.428 286.163055 22.955 288.177002 0.921 304.173645 100.0 316.209747 13.788 334.220306 1.519 386.251892 13.727 404.262482 16.482 474.267578 2.85 492.278015 30.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010143706 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143706 SCANS=13982 41.038528 12.811 43.017769 10.195 43.054142 20.747999 44.979286 4.595 55.054077 23.224001 57.033329 9.82 57.069759 5.085 58.994862 8.428 59.048969 4.555 65.03846 3.576 67.054001 26.702999 69.069656 28.427999 70.994812 13.496 71.012688 3.591 71.04892 27.597 79.054016 15.701 81.069687 42.896999 83.085289 8.372 85.010498 5.492 91.054031 15.138 93.069672 25.524 95.04895 11.245 95.085312 23.792 97.010468 5.711 97.100952 7.583 99.026352 3.675 99.080246 11.356 100.021271 6.194 105.069756 18.216999 107.085251 20.642 109.100975 20.771 111.0261 38.720001 111.080444 3.731 112.021378 73.875999 113.029175 5.251 113.05954 12.291 119.085342 14.41 120.08046 5.304 121.101128 10.24 123.026405 3.766 125.041862 5.471 125.095955 6.341 126.037064 50.993 129.069504 4.829 130.032013 4.579 131.085632 6.616 133.101242 9.928 135.026443 5.33 135.116577 4.767 137.04187 21.129 138.037292 4.354 140.052689 24.282 143.085892 7.912 144.080521 4.64 144.093216 6.246 145.100876 6.805 147.116776 5.52 148.034164 3.656 149.041733 5.39 150.037064 6.658 151.044937 49.636002 151.057739 4.151 152.052765 33.646 157.101242 6.269 158.109436 4.239 159.116837 4.513 163.0578 7.082 164.052948 25.370001 165.060684 4.562 166.06868 7.701 173.132355 5.698 173.51796 5.509 173.528259 6.007 176.052979 11.833 178.068634 100.0 180.084717 5.889 184.112091 3.984 190.068741 13.739 192.084351 12.783 204.084534 21.877001 206.100021 16.844999 216.085037 5.381 218.099899 10.197 232.116409 5.625 304.175232 3.609 END IONS BEGIN IONS TITLE=CCMSLIB00010143707 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143707 SCANS=13983 41.038612 2.236 43.054253 6.969 67.054123 1.122 69.069756 6.27 71.04908 11.084 81.06987 2.603 93.069885 1.795 95.08548 2.485 97.101143 2.089 99.080475 3.246 101.096069 2.43 107.08567 3.339 109.101105 6.053 111.080269 1.104 112.021706 3.732 113.05957 6.541 117.054581 0.999 119.085762 1.361 121.101242 2.336 123.11689 2.256 125.095947 4.403 126.037247 4.563 131.070221 5.887 133.101059 1.919 135.116745 1.715 137.132751 0.913 139.111969 1.996 140.052933 8.183 141.054596 4.753 141.127838 2.134 147.116989 2.739 149.133255 1.192 151.045334 1.251 151.111771 3.225 152.052872 6.305 153.091293 4.367 154.067947 1.386 159.06488 1.284 164.052948 10.749 165.127914 0.96 166.068695 3.994 173.132538 5.458 173.517365 1.318 173.523727 2.648 178.068634 31.315001 180.084564 2.304 190.068909 1.897 192.084579 5.912 204.084366 6.313 206.100052 10.462 208.116028 1.068 211.148788 1.535 218.100098 4.648 220.116867 0.954 230.100876 1.19 232.115829 13.134 234.13179 1.963 244.116257 1.546 246.1315 4.783 248.147202 1.742 276.178711 2.428 286.163055 22.955 288.177002 0.921 304.173615 100.0 316.209656 13.788 334.220642 1.512 386.251953 13.727 404.262299 11.17 474.266541 1.693 492.277557 4.603 END IONS BEGIN IONS TITLE=CCMSLIB00010143708 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143708 SCANS=13984 71.048836 2.939 113.059708 1.803 131.069946 3.233 164.052719 4.388 173.527283 3.089 173.529541 2.595 178.068329 9.461 206.099625 1.973 232.115692 4.445 246.131073 2.372 286.163086 9.822 304.173676 100.0 316.209991 8.956 334.220001 1.932 386.251862 14.149 404.262634 20.962999 474.268188 3.626 492.278076 39.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010143709 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143709 SCANS=13985 43.054211 17.219 69.069687 20.899 71.048996 26.132999 81.069603 20.377001 109.101082 19.663 112.021477 25.868 126.037285 35.785 140.052979 27.039 152.052734 28.815001 164.053955 16.593 173.530228 25.252001 178.068741 100.0 204.083328 16.827999 206.100128 20.886999 304.173462 33.605 END IONS BEGIN IONS TITLE=CCMSLIB00010143710 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143710 SCANS=13986 41.038528 12.811 43.017769 10.195 43.054153 20.747999 44.979286 4.595 55.054092 23.224001 57.033329 9.82 57.069759 5.085 58.994862 8.428 59.048969 4.555 65.03846 3.576 67.054031 26.702999 69.069672 28.427999 70.994812 13.496 71.012688 3.591 71.048935 27.597 79.054039 15.701 81.069702 42.896999 83.085289 8.372 85.010498 5.492 91.054016 15.138 93.069695 25.524 95.048927 11.245 95.085342 23.792 97.010468 5.711 97.100952 7.583 99.026352 3.675 99.080246 11.356 100.021271 6.194 105.069786 18.216999 107.085304 20.642 109.101013 20.771 111.026138 38.720001 111.080444 3.731 112.021416 73.875999 113.029175 5.251 113.059601 12.291 119.08535 14.41 120.08046 5.304 121.101105 10.24 123.026405 3.766 125.041862 5.471 125.095955 6.341 126.037117 50.993 129.069504 4.829 130.031906 4.333 131.085632 6.616 133.101242 9.928 135.026443 5.33 135.116577 4.767 137.041901 21.129 138.037292 4.354 140.052795 24.282 143.085892 7.912 144.080521 4.64 144.093216 6.246 145.100876 6.805 147.116776 5.52 148.034164 3.656 149.041733 5.39 150.037064 6.658 151.044998 49.636002 151.057739 4.151 152.052811 33.646 157.101242 6.269 158.109436 4.239 159.116837 4.513 163.0578 7.082 164.05304 25.370001 165.060684 4.562 166.06868 7.701 173.132355 5.698 173.527481 6.007 176.05304 11.833 178.06868 100.0 180.084717 5.889 184.112091 3.984 190.068741 13.739 192.084503 12.783 204.084534 21.877001 206.10022 16.844999 216.085037 5.381 218.099899 10.197 232.116409 5.625 304.175232 3.609 END IONS BEGIN IONS TITLE=CCMSLIB00010143711 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143711 SCANS=13987 41.038612 2.236 43.054306 6.969 67.054123 1.122 69.069832 6.27 71.049133 11.084 81.06987 2.603 93.069885 1.795 95.085571 2.485 97.101143 2.089 99.080475 3.246 101.096069 2.43 107.08567 3.339 109.101189 6.053 111.080269 1.104 112.021706 3.732 113.059677 6.541 117.054581 0.999 119.085762 1.361 121.101242 2.336 123.11689 2.256 125.096054 4.403 126.037254 4.563 131.070358 5.887 133.101059 1.919 135.116745 1.715 137.132751 0.913 139.111969 1.996 140.053055 8.183 141.054794 4.753 141.127838 2.134 147.116989 2.739 149.133255 1.192 151.045334 1.251 151.111771 3.225 152.052872 6.305 153.091232 4.367 154.067947 1.386 159.06488 1.284 164.053085 10.749 165.127914 0.96 166.068695 3.994 173.132767 5.458 173.523727 2.648 178.068756 31.315001 180.084564 2.304 190.068909 1.897 192.084579 5.912 204.08461 6.313 206.100159 10.462 208.116028 1.068 211.148788 1.535 218.100189 4.648 220.116867 0.954 230.100876 1.19 232.115967 13.134 234.13179 1.963 244.116257 1.546 246.1315 4.783 248.147202 1.742 276.178711 2.428 286.163116 22.955 288.177002 0.921 304.173676 100.0 316.209747 13.788 334.220642 1.512 386.252136 13.727 404.262451 11.17 474.266541 1.693 492.277557 4.603 END IONS BEGIN IONS TITLE=CCMSLIB00010143712 PEPMASS=492.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Epothilone D [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 INCHIAUX=XOZIUKBZLSUILX-GIQCAXHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143712 SCANS=13988 71.048836 2.939 113.059708 1.803 131.069946 3.233 164.052719 4.388 173.528244 2.821 178.068329 9.461 206.099625 1.973 232.115692 4.445 246.131073 2.372 286.162933 9.822 304.173553 100.0 316.209991 8.956 334.220001 1.932 386.251862 14.149 404.262512 20.962999 474.268188 3.626 492.277893 39.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010143713 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143713 SCANS=13989 41.038651 2.849 42.033897 5.874 43.017921 1.224 43.054295 2.384 44.049511 0.483 47.465378 0.565 47.468098 0.737 51.022991 0.409 53.038624 5.432 54.033848 0.401 55.041679 1.38 55.054272 1.375 56.049522 1.035 57.013535 1.729 58.065228 0.406 59.029236 0.27 62.015091 0.259 63.022934 3.948 65.038574 3.315 67.041641 4.537 67.054214 1.508 68.049454 4.79 69.057266 0.769 69.069847 0.579 70.065071 2.989 74.015038 0.438 75.022919 1.101 77.038567 0.461 78.033806 0.274 79.054214 1.418 80.049454 5.561 81.013474 0.776 81.057281 5.443 82.065094 13.776 83.029137 7.184 83.073013 0.256 84.080742 7.789 87.022919 0.768 88.030678 0.382 89.038559 4.775 91.054192 0.33 93.057236 0.615 94.065102 2.667 95.049141 0.464 95.072945 0.757 96.037033 0.329 96.044357 0.304 96.080742 48.256001 96.0839 0.654 96.088249 0.536 97.088547 3.906 98.015076 0.736 98.096298 5.964 99.022926 0.972 107.029144 2.867 107.072952 0.813 107.085602 0.419 108.037018 1.156 108.08062 6.659 109.044807 2.349 110.016174 0.446 110.096375 1.685 111.024078 0.788 112.112259 0.638 113.039238 0.935 114.04641 0.438 115.05423 22.802 116.0495 0.438 119.049156 0.272 120.037003 0.754 121.032211 0.53 122.04007 3.3 122.096352 1.392 123.035294 0.568 123.091713 0.247 124.112045 42.833 124.114159 0.446 125.038628 1.054 125.119858 6.242 126.046371 0.309 129.034683 0.339 129.044632 0.255 132.036957 0.245 133.04483 32.749001 133.047516 0.361 134.0401 0.353 134.052673 2.08 134.096527 0.842 135.047836 0.329 135.060455 3.909 135.103973 0.684 136.031921 1.668 137.059692 2.283 138.034988 1.332 140.049652 0.361 141.057327 1.392 142.06517 2.76 145.0448 0.269 146.040115 0.28 146.052811 0.276 147.047897 1.413 148.030594 0.369 148.055695 0.588 149.03978 1.215 149.704971 0.447 149.712158 0.616 149.715088 1.245 149.717957 0.771 149.72049 0.606 149.725342 0.521 149.728317 0.377 149.732742 0.349 150.035004 7.667 151.042847 1.503 160.055801 0.428 161.039795 1.565 161.063644 1.749 162.03511 0.828 162.039551 0.257 162.047623 36.165001 162.071411 8.74 163.05545 5.082 164.050537 2.506 165.09021 0.532 168.044418 0.259 170.060196 1.102 172.055832 0.879 173.051071 0.733 173.063583 0.448 173.521729 0.508 173.524384 0.934 173.526794 0.899 173.531677 0.65 175.042969 3.154 176.050797 0.448 177.058502 1.631 178.066391 1.727 188.050751 1.983 189.058563 0.421 190.056198 0.621 190.06636 94.197998 190.076431 0.645 190.079285 0.364 192.08194 0.621 204.082138 2.057 218.097809 0.493 219.092941 1.607 233.094955 0.761 233.098114 0.588 233.103745 1.416 233.108765 100.0 233.122726 0.502 261.139801 35.207001 262.147552 0.631 427.203064 31.73 END IONS BEGIN IONS TITLE=CCMSLIB00010143714 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143714 SCANS=13990 43.017921 3.104 47.465378 1.432 47.468098 1.869 56.049553 2.624 67.054214 1.657 68.049423 3.474 70.065018 7.58 80.049423 1.827 81.057205 1.37 82.065033 13.245 84.080688 8.674 93.057236 1.559 94.065033 3.912 95.072929 1.921 96.08065 86.148003 96.088249 1.359 97.088455 7.912 98.096283 15.123 107.07299 2.061 108.08062 16.886 110.096336 4.204 112.112259 1.619 122.096306 3.531 124.111969 30.025 125.119781 8.474 134.096634 2.136 135.060318 2.861 135.10376 1.733 137.059692 5.79 138.034943 2.834 150.034653 1.55 162.047729 4.965 162.071533 1.393 163.055298 3.171 164.050415 6.354 165.09021 1.349 173.524948 2.184 173.527313 2.279 173.531677 1.649 177.058502 4.136 178.066345 4.379 190.066284 96.141998 192.08194 1.574 204.082031 5.215 219.092911 4.076 233.108688 100.0 261.139771 89.275002 262.147552 1.599 427.203064 80.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010143715 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143715 SCANS=13991 43.017933 3.228 56.049553 2.729 67.054214 1.723 68.049423 3.613 70.065025 7.884 80.049423 1.901 81.057205 1.425 82.065018 13.776 84.080681 9.022 93.057236 1.622 94.065109 4.069 95.072929 1.998 96.080658 89.605003 96.088249 1.414 97.088432 8.23 98.096298 15.73 107.072906 2.144 108.080643 17.563 110.096298 4.373 112.112259 1.684 122.096405 3.673 124.111992 31.23 125.119858 6.269 134.096588 2.222 135.060318 2.976 137.059677 6.022 138.035049 2.947 150.034653 1.613 162.047729 5.164 162.071533 1.449 163.055298 3.298 164.0504 6.608 173.524689 2.272 173.532593 1.369 177.05835 4.302 178.066437 4.045 190.066315 100.0 192.08194 1.637 204.082047 5.424 219.093033 4.003 233.10881 57.745998 261.139893 17.540001 END IONS BEGIN IONS TITLE=CCMSLIB00010143716 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143716 SCANS=13992 47.465378 1.78 47.468098 2.322 173.527313 2.832 173.530945 2.05 233.108353 4.42 261.139618 13.803 427.203094 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143717 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143717 SCANS=13993 43.017902 1.941 70.064987 3.581 82.065094 3.411 84.080711 4.741 94.064865 1.733 96.080635 45.957001 97.088509 4.439 98.096268 13.165 107.07312 1.236 108.080574 8.918 110.09639 3.032 122.096054 1.346 124.111938 26.856001 125.119728 8.474 134.09668 1.705 135.10376 1.733 137.059723 5.603 138.034744 1.569 164.050415 2.188 165.09021 1.349 173.525238 2.056 177.05867 3.499 178.066269 4.379 190.066254 45.623001 204.082001 3.08 219.092789 4.076 233.108643 100.0 261.139771 89.275002 262.147552 1.599 427.202637 5.181 END IONS BEGIN IONS TITLE=CCMSLIB00010143718 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143718 SCANS=13994 43.017933 3.228 56.049553 2.729 67.054214 1.723 68.0495 3.613 70.065071 7.884 80.049423 1.901 81.057205 1.425 82.065063 13.776 84.08075 9.022 93.057236 1.622 94.065109 4.069 95.072929 1.998 96.080711 89.605003 96.088249 1.414 97.088509 8.23 98.096367 15.73 107.072906 2.144 108.080696 17.563 110.096298 4.373 112.112259 1.684 122.096405 3.673 124.112038 31.23 125.119942 6.269 134.096588 2.222 135.060318 2.976 137.059677 6.022 138.035049 2.947 150.034653 1.613 162.047775 5.164 162.071533 1.449 163.055298 3.298 164.050522 6.608 173.524689 2.272 177.058487 4.302 178.066437 4.045 190.066284 100.0 192.08194 1.637 204.081924 5.424 219.093033 4.003 233.108704 57.745998 261.13974 17.540001 END IONS BEGIN IONS TITLE=CCMSLIB00010143719 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143719 SCANS=13995 47.465378 1.78 47.468098 2.322 173.530945 2.05 233.108353 4.42 261.139465 13.803 427.202942 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143720 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Iloperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 INCHIAUX=XMXHEBAFVSFQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143720 SCANS=13996 43.017902 1.941 70.064995 3.581 82.065094 3.411 84.080681 4.741 94.064865 1.733 96.080666 45.957001 97.088509 4.439 98.096313 13.165 107.07312 1.236 108.080635 8.918 110.09639 3.032 122.096054 1.346 124.111977 26.856001 125.119774 8.474 134.09668 1.705 135.10376 1.733 137.059723 5.603 138.034744 1.569 164.050415 2.188 165.09021 1.349 173.525238 2.056 177.05867 3.499 178.066269 4.379 190.066223 45.623001 204.082001 3.08 219.092789 4.076 233.108551 100.0 261.139618 89.275002 262.147552 1.599 427.202637 5.181 END IONS BEGIN IONS TITLE=CCMSLIB00010143721 PEPMASS=431.243 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=MCE-DRUG NAME=Ingenol mebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 INCHIAUX=VDJHFHXMUKFKET-WDUFCVPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143721 SCANS=13997 41.038647 3.707 43.017887 9.185 43.054287 2.231 45.033558 1.674 50.015156 1.285 51.022957 1.891 53.002144 2.12 53.038586 3.117 55.017799 3.635 55.05418 38.183998 57.033447 1.575 57.069855 2.509 59.049095 2.307 63.022896 3.928 65.038544 1.952 67.054161 17.306 69.033409 19.295 69.069794 10.633 74.015053 4.062 75.022881 2.91 76.030701 4.314 77.038544 5.281 78.046387 4.493 79.054153 12.359 81.069786 10.222 83.048973 18.538 83.085464 2.677 86.015068 0.963 87.022911 5.775 89.038513 5.593 91.054169 24.275999 93.069824 15.541 95.049072 11.11 95.085442 12.328 97.064743 3.732 97.100929 2.553 98.01506 6.96 99.022896 3.374 100.030647 1.908 101.038452 0.807 102.046349 9.924 103.054169 2.622 104.061951 1.172 105.033478 3.789 105.04467 0.718 105.069824 26.316 107.049103 3.754 107.085457 10.814 109.028488 1.16 109.064743 4.465 109.101112 7.901 110.015076 2.233 111.022865 3.935 111.043877 2.554 113.038559 2.528 115.054192 16.701 116.062164 1.69 117.069855 11.894 119.049118 0.936 119.085495 19.115999 121.064766 12.458 121.101089 10.381 122.015076 1.941 123.022881 1.595 123.043915 4.753 123.080399 5.791 124.030632 1.22 125.038551 2.492 126.046349 16.091999 128.062042 14.165 129.069839 16.691 130.077682 3.662 131.049133 1.431 131.085556 16.392 132.056946 1.305 133.064774 4.079 133.101181 5.135 135.023041 1.031 135.080444 5.769 135.116852 1.873 137.03862 2.45 137.095993 7.828 139.054184 7.248 139.111679 30.92 140.062027 0.908 141.069885 13.016 142.077759 10.858 143.085556 18.981001 144.057007 2.912 144.093109 1.992 145.064789 24.247999 145.101242 10.452 146.072861 2.091 147.080444 12.932 147.116898 3.603 149.038574 3.201 149.059845 1.787 149.096085 2.676 149.713547 1.437 149.71608 4.769 149.718491 1.122 152.062057 2.258 153.069916 7.665 154.077744 5.372 155.085541 21.410999 156.093445 7.195 157.064804 5.88 157.101212 11.765 158.072647 4.409 159.08046 21.197001 159.116928 3.17 161.05986 1.952 161.096176 6.225 163.075439 17.540001 163.111786 5.102 165.070023 12.955 166.077881 6.62 167.085709 10.545 168.093521 9.265 169.06485 2.482 169.101364 16.190001 170.072678 2.223 170.109421 2.751 171.080597 15.013 171.116989 4.531 172.088577 2.767 173.059647 1.64 173.096313 8.665 173.132874 2.023 173.520782 2.441 173.523575 2.884 173.526413 1.321 173.53038 2.005 175.075531 22.792 175.111877 3.41 176.062332 0.76 177.069962 0.809 177.091293 9.9 178.077896 5.852 179.085785 16.750999 180.093628 7.39 181.064957 5.625 181.101334 15.947 182.072998 2.854 182.109299 6.595 183.080627 6.21 183.117035 10.609 184.088821 2.674 185.096252 5.606 185.132706 0.982 187.054367 2.285 187.075516 3.59 187.111908 4.613 188.06221 1.413 189.054871 1.303 189.069885 11.094 189.091263 5.204 189.127426 2.134 190.077866 1.862 191.085663 5.4 191.106827 3.549 192.093491 20.094 193.064819 0.559 193.086029 24.966999 193.101379 19.315001 193.122711 0.815 194.072906 2.869 194.109283 4.343 195.080719 10.217 195.11702 7.369 196.088531 8.839 196.124557 2.181 197.096237 8.12 197.132584 8.366 198.104065 1.671 199.075653 4.323 199.111938 9.882 200.062332 1.516 201.069778 0.775 201.091385 3.642 201.127563 3.636 202.07782 6.589 203.085785 1.853 203.107162 2.675 204.093506 2.091 205.101425 3.94 206.109406 4.645 207.08078 0.953 207.117126 12.741 208.088989 4.838 208.124481 1.294 209.096405 11.802 209.132797 7.012 210.104324 7.175 211.076385 1.67 211.112045 15.62 211.148483 3.867 212.119766 1.029 213.091461 4.028 213.127762 5.324 215.107437 2.149 215.143539 3.968 217.086304 4.701 217.12326 3.132 219.080597 1.448 219.117264 8.389 220.088425 0.843 220.125275 1.664 221.097031 1.644 221.132782 5.118 222.104263 2.982 223.112198 6.961 223.149338 2.628 224.119888 2.905 225.090912 2.888 225.127655 18.768 225.16481 2.28 227.107132 5.585 227.143478 3.746 229.08609 2.813 229.101349 1.885 229.122787 4.676 231.102219 4.907 232.088287 1.27 233.096695 1.873 233.132736 0.778 233.153214 2.205 234.103806 1.221 234.140518 2.956 235.112137 4.093 235.148041 2.6 237.091354 0.774 237.127701 9.287 237.162216 1.55 238.098801 1.05 238.135361 0.931 239.107315 7.291 239.14328 12.932 239.179626 5.851 241.123352 2.394 241.159271 2.021 243.138214 2.834 244.124573 2.338 245.117233 2.665 247.112228 4.478 249.164124 12.537 251.106613 1.174 251.143433 10.601 251.179306 0.714 252.151169 1.187 253.122528 11.784 253.158508 5.14 255.138702 3.026 255.174561 2.167 257.117523 3.159 259.148651 2.558 262.135345 2.989 265.122223 1.25 265.159149 3.896 267.138519 1.135 267.141968 1.751 267.174591 56.999001 271.133698 2.749 277.15918 18.379 280.145996 0.825 283.170044 5.281 285.18573 11.312 295.130768 1.681 295.169617 100.0 313.180359 88.583 331.191162 2.651 431.242004 6.284 END IONS BEGIN IONS TITLE=CCMSLIB00010143722 PEPMASS=431.243 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=MCE-DRUG NAME=Ingenol mebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 INCHIAUX=VDJHFHXMUKFKET-WDUFCVPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143722 SCANS=13998 43.017857 7.037 53.002144 2.393 53.038551 3.519 55.01775 4.104 55.05415 43.105999 57.033428 1.778 57.069836 2.833 59.049042 2.604 65.038513 2.204 67.054123 19.535999 69.033348 21.782 69.069733 12.004 79.054108 13.952 81.069733 11.54 83.04895 20.927999 83.085419 3.022 91.054115 27.405001 93.069778 17.544001 95.049026 12.543 95.085411 12.659 97.064697 1.783 97.100845 2.882 103.054108 2.96 105.033562 1.85 105.069794 29.708 107.049118 4.238 107.085396 12.208 109.06469 5.04 109.101074 8.919 111.043877 2.883 115.05426 7.512 116.062302 1.907 117.069885 13.428 119.085495 21.58 121.064743 14.064 121.101051 5.361 123.043861 5.365 123.08036 6.538 128.062042 15.991 129.069855 18.841999 130.077698 4.134 131.085571 18.504999 133.064774 4.605 133.101166 5.797 135.080429 6.513 135.116745 1.587 137.095993 8.837 139.111694 34.905998 141.069992 12.305 142.07782 12.257 143.085587 21.427 144.057007 3.288 144.093033 2.249 145.064835 14.951 145.101242 11.799 146.072861 2.361 147.08046 14.599 147.116898 4.067 149.059937 2.017 149.095993 3.021 153.070068 8.653 154.077835 6.064 155.085602 24.17 156.093521 8.122 157.064819 6.638 157.101257 13.281 158.072678 4.977 159.080475 23.929001 159.116882 3.579 161.060043 2.204 161.096191 7.028 163.075531 6.391 163.111771 5.759 165.070145 14.625 166.077957 7.473 167.085876 11.904 168.093582 10.459 169.06485 2.802 169.101425 18.277 170.072739 2.509 170.109558 3.105 171.080704 16.948 171.117004 5.115 172.08873 3.123 173.059647 1.851 173.096375 9.781 173.133026 2.284 173.520782 2.755 173.53038 2.263 175.075516 25.73 175.111847 3.85 177.091293 11.176 178.078232 5.983 179.085938 18.91 180.093781 8.342 181.065109 6.35 181.101425 18.002001 182.073212 3.222 182.109497 7.445 183.080673 7.011 183.117172 11.976 184.088974 3.019 185.096313 6.329 187.075562 4.052 187.111893 5.207 189.091293 5.874 189.127289 2.41 191.085983 4.939 191.106842 4.006 192.093674 17.684999 193.086029 28.184 193.101639 15.911 194.07338 2.037 194.109528 4.903 195.080963 11.534 195.117157 8.319 196.088715 9.978 196.124405 2.463 197.096329 9.166 197.132675 9.444 198.103958 1.886 199.075745 4.88 199.11203 11.156 201.091446 4.112 201.127563 4.104 203.107208 3.02 205.101456 4.448 206.109665 5.244 207.117279 14.383 208.089264 5.461 209.096527 13.323 209.132828 7.916 210.104523 8.1 211.076981 1.885 211.112152 17.632999 211.14859 4.365 213.09137 4.547 213.127762 6.01 215.107346 2.426 215.143539 4.479 217.086288 5.307 217.12326 3.535 219.117432 9.47 220.125671 1.878 221.097656 1.855 221.13298 5.778 222.104294 3.367 223.112381 7.858 223.149338 2.967 224.120056 3.279 225.090805 3.26 225.127701 21.187 225.16507 2.574 227.107224 6.305 227.143539 4.229 229.08609 3.175 229.122864 5.279 231.102219 5.54 233.097076 2.053 233.153214 2.489 234.140717 2.762 235.112274 4.621 235.14798 2.935 237.127747 10.484 237.162216 1.75 239.107498 8.23 239.143372 14.599 239.179672 6.605 241.123352 2.702 241.159271 2.282 243.138214 3.2 245.117233 3.009 247.112564 5.055 249.164246 14.153 251.143463 11.968 253.122635 13.303 253.158432 5.803 255.138702 3.416 255.174561 2.446 257.117523 3.566 259.148956 2.888 262.135406 2.068 265.159149 4.399 267.141968 1.976 267.174774 36.567001 271.133789 3.104 277.159332 20.747999 283.170044 5.962 285.185791 12.77 295.130768 1.898 295.169922 80.612 313.18042 100.0 331.191162 2.992 431.242004 7.094 END IONS BEGIN IONS TITLE=CCMSLIB00010143723 PEPMASS=431.243 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=MCE-DRUG NAME=Ingenol mebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 INCHIAUX=VDJHFHXMUKFKET-WDUFCVPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143723 SCANS=13999 43.017834 16.326 53.002144 5.551 53.038551 8.163 55.01775 9.52 55.054142 100.0 57.033428 4.124 57.069836 6.571 59.049042 6.042 65.038513 5.113 67.054108 45.321999 69.03334 50.530998 69.069733 27.847 79.054108 32.366001 81.06974 26.771 83.048981 24.059 83.085403 4.903 91.054115 63.575001 93.069748 40.700001 95.049011 29.097 95.085434 29.365999 103.054108 6.867 105.033562 4.291 105.069801 68.917999 107.049118 9.832 107.085411 28.322001 109.064682 11.692 109.101128 18.023001 111.044144 6.474 115.05426 17.426001 116.062302 4.425 117.069885 31.15 119.08551 50.063 121.064796 32.625999 121.101036 11.824 123.043999 12.446 123.080399 15.167 128.062042 37.097 129.069855 43.710999 130.077698 9.591 131.085587 42.929001 133.064804 10.683 133.101242 13.447 135.080505 15.109 139.112076 4.226 141.069992 28.545 142.07782 28.434999 143.085617 49.708 144.057007 7.627 144.093033 5.217 145.064941 34.682999 145.101273 27.372999 146.072861 5.477 147.080536 33.868 147.116776 6.365 149.059937 4.679 149.095856 6.012 153.070068 20.073 154.077835 14.068 155.085617 56.071999 156.093521 18.841999 157.06488 15.4 157.101318 30.811001 158.072678 11.545 159.080673 45.737 159.116898 8.303 161.059708 5.112 161.096405 9.46 163.075531 8.038 165.070145 33.928001 166.077957 17.336 167.085876 27.615999 168.093582 24.263 169.06485 6.5 169.101456 42.400002 170.072739 5.821 170.109558 7.204 171.080826 39.317001 171.117126 11.866 172.08873 7.245 173.059647 4.295 173.096451 15.256 175.075607 13.721 178.078232 13.881 179.085938 43.868999 180.093781 19.353001 181.065109 14.731 181.101547 41.763 182.073212 7.474 182.109497 17.271 183.080856 16.264 183.117249 24.729 184.088974 7.003 185.096542 14.682 187.075989 6.313 191.085983 11.457 192.093674 41.026001 193.10173 36.910999 194.07338 4.725 194.109528 11.374 195.080963 26.757999 195.117249 19.299999 196.088715 23.149 196.124405 5.713 197.096527 21.264999 197.132889 10.882 198.103958 4.375 199.075836 9.317 199.112152 9.762 205.101456 10.318 206.109665 12.164 207.117538 26.451 208.089264 12.669 209.096725 30.908001 209.133224 7.056 210.104523 18.791 211.076981 4.372 211.112305 18.34 213.091736 6.477 219.117432 21.969 220.125671 4.358 221.097656 4.304 221.133804 5.35 222.104294 7.811 223.112823 10.877 224.120056 7.607 225.12825 6.774 233.097076 4.762 234.141281 6.407 235.112793 6.579 237.127686 5.366 247.112564 11.726 END IONS BEGIN IONS TITLE=CCMSLIB00010143724 PEPMASS=431.243 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=MCE-DRUG NAME=Ingenol mebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 INCHIAUX=VDJHFHXMUKFKET-WDUFCVPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143724 SCANS=14000 55.054226 4.981 69.033463 2.772 69.069786 2.382 83.048958 16.677999 83.085518 1.719 93.070023 1.682 95.04921 1.947 95.085381 4.082 97.100822 1.723 105.070137 1.817 107.085472 3.65 109.101105 5.639 111.043938 2.883 119.085472 7.881 121.064705 2.863 121.101097 4.144 123.04364 2.184 123.080269 2.816 131.085739 1.986 133.100922 2.34 135.080185 3.72 137.095901 8.675 139.111633 34.905998 143.085709 1.717 145.064667 5.369 145.101074 1.769 147.080261 5.352 147.116867 2.373 149.095642 2.129 157.064774 4.167 157.101196 3.412 159.080307 19.716 161.095871 3.603 163.075485 2.523 163.111679 4.187 169.101379 2.119 171.080612 7.156 171.116928 2.556 173.096329 7.137 173.133301 2.154 173.520782 2.755 175.075424 25.73 175.112076 2.62 177.091278 11.054 181.101089 3.833 183.080048 1.71 183.117111 5.477 185.095947 4.355 187.075058 3.628 187.111816 3.935 189.091385 3.31 189.126999 1.899 191.106735 4.006 193.085968 28.184 193.100601 1.767 195.116898 5.839 197.096161 5.825 197.132523 6.705 199.075714 2.872 199.111801 5.887 201.091187 3.06 201.127518 3.286 203.106659 2.048 207.116852 8.806 209.096069 6.083 209.132462 5.305 211.112015 13.813 211.148102 2.535 213.090958 3.488 213.127502 5.162 215.143417 4.479 217.085892 4.084 217.122681 3.018 221.132477 3.835 223.111893 4.881 223.149323 2.259 225.091019 1.94 225.127426 16.572001 225.164963 1.755 227.107132 5.561 227.143463 3.666 229.085938 1.83 229.122711 4.075 231.101883 4.884 233.153214 2.489 235.112335 3.264 235.148117 2.935 237.127411 10.289 239.107391 6.534 239.143188 11.994 239.179718 5.948 243.137619 1.854 245.117249 2.535 249.164001 12.0 251.143295 11.968 253.122269 12.086 253.158447 4.226 255.138641 3.416 255.175125 2.16 257.117279 3.566 259.148743 2.888 265.158875 4.352 267.174347 36.567001 271.133667 3.104 277.158936 18.139 283.1698 5.962 285.185455 12.77 295.13089 1.817 295.169556 80.612 313.180084 100.0 331.191162 2.992 431.242004 7.094 END IONS BEGIN IONS TITLE=CCMSLIB00010143725 PEPMASS=431.243 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=MCE-DRUG NAME=Ingenol mebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 INCHIAUX=VDJHFHXMUKFKET-WDUFCVPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143725 SCANS=14001 43.017944 3.212 55.054153 13.96 67.054291 2.843 69.033333 11.729 69.069695 8.1 81.069687 2.883 83.048927 36.081001 83.085373 5.21 93.069832 4.819 95.048935 3.824 95.085381 12.288 97.064697 3.074 97.100861 4.969 105.069565 6.455 107.085266 6.931 109.064713 4.582 109.101006 15.378 111.043343 3.064 119.085464 16.025999 121.064651 10.94 121.101021 9.243 123.043793 5.559 123.08036 9.461 131.085419 6.833 133.064713 4.358 133.101181 5.432 135.080505 7.9 135.116745 2.735 137.096085 15.236 139.111755 45.237999 143.085449 9.106 145.064728 14.918 145.101212 7.692 147.080429 15.453 147.116989 7.012 149.096375 5.209 155.085526 5.209 157.064758 7.097 157.101166 11.591 159.08046 41.256001 159.116852 5.121 161.060455 3.098 161.096237 12.116 163.075562 11.018 163.111847 9.93 169.101318 6.948 171.080566 19.792999 171.116898 7.581 173.096359 16.864 173.132767 3.938 173.53038 3.902 175.075592 42.583 175.111679 6.637 177.091293 19.268 179.085876 2.937 181.101318 11.548 183.080551 3.302 183.117126 20.648001 185.096329 8.476 187.075714 6.986 187.111938 8.978 189.091248 10.128 189.127518 4.154 191.106949 6.531 193.086105 39.463001 193.101791 5.177 195.117264 14.218 197.096237 15.616 197.13269 16.282 199.075699 8.414 199.112091 19.233999 201.091644 7.089 201.127594 7.076 203.107574 5.206 207.11734 24.797001 209.096527 14.57 209.132935 13.647 211.112183 30.4 211.14888 7.526 213.091461 7.839 213.127975 10.362 215.107346 4.183 215.143661 7.684 217.086594 9.15 217.123749 6.095 221.13298 9.961 223.112411 13.548 223.149353 5.115 224.120071 3.157 225.090683 5.621 225.127853 36.528999 225.165131 4.437 227.1073 10.87 227.1436 7.291 229.086182 5.474 229.122986 9.101 231.102524 9.551 234.139954 3.54 235.111923 7.967 235.147797 4.001 237.128082 18.075001 237.162216 3.018 239.107574 14.19 239.143524 25.17 239.179626 11.388 241.123352 4.659 241.159271 3.934 243.138565 5.516 245.117233 5.188 249.164444 24.400999 251.143631 20.079 253.122971 22.934999 253.158432 10.004 255.138794 4.851 255.174072 4.218 257.117767 5.776 259.14917 4.927 262.135406 3.565 265.159424 7.584 267.141968 3.407 267.175232 59.145 271.133942 4.98 277.159698 35.771 283.170288 9.598 285.186157 19.995001 295.130646 3.272 295.170471 94.728996 313.181 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143730 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143730 SCANS=14006 42.010082 0.975 43.017914 2.167 53.00222 0.54 54.010059 0.587 55.017872 6.711 56.025707 7.677 58.932655 0.436 59.940472 0.259 61.010574 0.452 61.028446 0.21 62.018227 0.262 63.9977 0.243 65.038582 2.345 66.010002 11.3 67.017822 0.127 68.997086 10.615 70.004944 1.665 71.012733 7.324 71.512169 0.165 79.021126 0.779 84.020576 14.998 84.022865 0.201 85.028023 0.265 91.054214 0.976 92.997131 0.21 94.004921 1.341 94.041328 0.153 95.012802 0.666 95.049126 0.133 99.007652 1.789 102.046333 0.113 105.069847 0.113 107.049126 0.129 111.007629 0.277 111.044052 0.826 112.015503 19.695999 112.019966 0.119 115.054176 0.205 118.041367 0.89 119.049164 3.544 120.056915 0.642 121.028412 12.369 121.037605 0.359 121.039635 0.788 121.999863 0.485 127.002609 1.705 128.062042 1.038 129.069839 0.137 131.049103 0.787 132.057007 0.369 133.064911 0.246 137.023666 0.415 137.954361 1.003 139.00264 0.414 139.997681 0.257 140.003937 0.115 140.010468 19.216 140.0168 0.144 144.057098 0.391 145.064774 0.291 147.044205 0.824 149.703903 0.167 149.709625 0.343 149.711853 0.172 149.713821 0.612 149.715958 0.695 149.719757 0.348 149.726242 0.207 149.731583 0.188 154.997635 0.42 155.049164 0.387 155.964432 0.458 156.057083 0.429 157.064835 0.492 158.021072 0.17 158.036316 0.189 160.052002 1.619 161.059845 0.189 167.97171 0.426 167.996933 0.227 168.001114 0.135 168.005478 59.153 168.013687 0.323 168.038773 0.431 169.013275 1.678 171.044403 0.337 173.059799 0.179 173.522003 0.271 173.524323 0.358 173.526672 0.136 173.528885 0.27 174.067657 0.175 181.037262 0.203 181.944122 0.595 183.044266 0.122 184.052185 1.255 185.059647 0.272 186.016037 34.782001 186.025604 0.163 186.03537 0.291 187.039093 0.461 199.954681 0.602 201.055191 0.388 202.063065 0.297 211.039352 0.245 212.047012 1.053 213.05484 0.659 214.026672 0.279 229.049866 0.395 234.05278 0.243 240.042023 1.163 241.050018 0.277 255.065643 0.653 257.044739 0.699 258.052521 3.181 268.037109 0.272 285.039917 1.322 285.972198 0.59 285.989746 0.452 286.023376 0.184 286.028687 0.457 286.032471 0.47 286.047516 92.898003 286.062622 0.248 286.066101 0.562 286.12207 0.612 300.991394 0.751 301.00769 0.719 301.030273 0.26 301.041229 1.807 301.071411 100.0 301.151733 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143731 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143731 SCANS=14007 43.017975 0.619 55.017914 0.818 56.025734 1.983 61.010574 0.452 62.018227 0.262 66.010292 0.295 68.997124 2.986 70.005089 0.457 71.012817 0.452 79.021042 0.667 84.020592 4.823 85.028023 0.265 91.054207 0.338 95.013054 0.272 99.007622 1.501 112.015533 8.201 118.041451 0.495 119.049187 3.544 120.056831 0.536 121.028419 12.369 121.037605 0.359 127.002647 1.471 128.062027 0.362 132.057053 0.248 137.023666 0.415 137.954361 1.003 139.00264 0.327 139.997681 0.257 140.010529 16.35 144.057205 0.284 147.044327 0.686 154.99791 0.356 155.964432 0.458 156.057205 0.391 160.052063 1.619 167.97171 0.426 168.005554 59.153 168.038773 0.431 169.01329 1.678 171.04454 0.337 173.521957 0.271 173.524277 0.358 173.528885 0.27 181.944122 0.595 184.052307 1.255 185.059448 0.272 186.016098 34.782001 186.03537 0.291 187.0392 0.461 199.954681 0.602 201.05545 0.388 202.063568 0.259 212.046967 1.053 213.054871 0.659 214.026672 0.279 229.049973 0.395 234.053085 0.243 240.042068 1.163 241.050018 0.277 255.065643 0.653 257.04483 0.699 258.052521 2.833 268.037323 0.272 285.040009 1.322 285.972198 0.59 285.989746 0.452 286.047607 92.898003 286.12207 0.612 300.991394 0.751 301.00769 0.719 301.030273 0.26 301.041229 1.807 301.071411 100.0 301.151733 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143732 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143732 SCANS=14008 43.017975 1.046 55.017914 1.383 56.025734 3.353 61.010578 0.764 66.010292 0.499 68.997124 5.048 70.005089 0.773 71.012817 0.764 79.021065 1.128 84.020592 8.154 91.054207 0.572 95.013054 0.46 99.007622 2.537 112.015533 13.864 118.041451 0.836 119.049187 5.992 120.056831 0.907 121.028442 20.91 121.037605 0.607 127.002647 2.487 128.062027 0.612 132.057053 0.419 137.023666 0.702 137.954666 0.648 139.00264 0.552 139.997681 0.435 140.010529 27.639999 144.057205 0.48 147.044327 1.16 154.99791 0.602 156.057205 0.661 160.052124 2.737 167.97171 0.719 168.005569 100.0 168.038773 0.728 169.013321 2.837 171.04454 0.57 173.522141 0.459 173.524277 0.604 184.052307 2.121 185.059448 0.46 186.016129 58.799999 187.0392 0.779 201.05545 0.656 202.063568 0.439 212.046936 1.78 213.054977 1.114 214.026672 0.472 229.049973 0.668 234.053085 0.411 240.041977 1.966 257.044708 1.181 258.052582 4.789 268.037323 0.459 285.039795 2.234 286.047729 40.498001 END IONS BEGIN IONS TITLE=CCMSLIB00010143733 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143733 SCANS=14009 79.020927 0.317 85.028023 0.265 173.521774 0.254 181.944122 0.595 199.954681 0.602 286.048065 14.054 300.991394 0.751 301.00769 0.719 301.030273 0.26 301.041229 1.807 301.071411 100.0 301.151733 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143734 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143734 SCANS=14010 61.010571 0.405 62.018227 0.282 79.021088 0.437 112.015411 0.439 119.049171 1.412 121.028351 3.874 137.954254 1.079 140.010544 1.346 155.964432 0.493 160.051773 0.402 168.005493 20.985001 169.013199 0.745 173.528885 0.291 186.015991 12.404 186.03537 0.313 212.047073 0.371 213.054672 0.348 240.042297 0.547 241.050018 0.298 255.065643 0.703 257.045074 0.358 258.052399 1.716 285.040466 0.719 285.972198 0.635 285.989746 0.486 286.047516 100.0 286.12207 0.659 301.071289 4.032 END IONS BEGIN IONS TITLE=CCMSLIB00010143735 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143735 SCANS=14011 43.017975 1.046 55.017914 1.383 56.025734 3.353 61.010681 0.558 66.010292 0.499 68.997147 5.048 70.005089 0.773 71.012817 0.764 79.021263 0.997 84.020607 8.154 91.054207 0.572 95.013054 0.46 99.007698 2.537 112.015564 13.864 118.041451 0.836 119.049225 5.992 120.056831 0.907 121.028473 20.91 121.037605 0.607 127.00267 2.487 128.062027 0.612 132.057053 0.419 137.023666 0.702 137.95459 0.606 139.00264 0.552 139.997681 0.435 140.010559 27.639999 144.057205 0.48 147.044327 1.16 154.99791 0.602 156.057205 0.661 160.052124 2.737 167.97171 0.719 168.005569 100.0 168.038773 0.728 169.013443 2.837 171.04454 0.57 173.524277 0.604 184.052307 2.121 185.059448 0.46 186.016159 58.799999 187.0392 0.779 201.05545 0.656 202.063568 0.439 212.046936 1.78 213.054977 1.114 214.026672 0.472 229.049973 0.668 234.053085 0.411 240.041977 1.966 257.044708 1.181 258.052551 4.789 268.037323 0.459 285.039795 2.234 286.047668 40.498001 END IONS BEGIN IONS TITLE=CCMSLIB00010143736 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143736 SCANS=14012 79.020927 0.317 85.028023 0.265 181.944473 0.411 199.954712 0.602 286.048096 14.054 300.991394 0.751 301.00769 0.719 301.041229 1.807 301.071442 100.0 301.151733 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143737 PEPMASS=301.071 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=MCE-DRUG NAME=Hispidulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143737 SCANS=14013 61.010651 0.405 79.021225 0.437 112.015411 0.439 119.049171 1.412 121.028412 3.874 137.954559 0.611 140.010544 1.346 160.051773 0.402 168.005524 20.985001 169.013199 0.745 186.016083 12.404 186.03537 0.313 212.047073 0.371 213.054672 0.348 240.042297 0.547 241.050018 0.298 255.065643 0.703 257.045074 0.358 258.052399 1.716 285.040466 0.719 285.972198 0.635 285.989746 0.486 286.047516 100.0 286.12207 0.659 301.071411 4.032 END IONS BEGIN IONS TITLE=CCMSLIB00010143738 PEPMASS=375.007 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=MCE-DRUG NAME=bromhexine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1 INCHI=InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 INCHIAUX=OJGDCBLYJGHCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143738 SCANS=14014 41.038673 1.957 43.054302 0.123 50.015144 0.131 51.022961 1.301 52.018185 0.301 53.01347 0.083 53.038628 1.074 54.033852 0.255 55.052216 0.133 55.054268 52.213001 55.05653 0.22 66.046402 0.092 67.05423 0.074 75.022896 0.282 76.030731 0.41 77.038544 1.35 78.033806 0.241 80.049545 0.067 83.085503 28.952 83.087769 0.492 83.089951 0.235 94.041389 0.068 95.049118 2.429 96.044357 0.666 102.033806 0.208 103.041634 1.046 104.049461 16.775999 104.052551 0.218 105.044693 0.429 108.044418 0.124 112.111771 0.195 114.108582 0.371 114.117027 0.451 114.122986 0.251 114.127541 100.0 114.131416 0.577 114.133888 0.177 114.136093 1.639 114.141693 1.416 114.145966 0.91 114.151657 0.455 114.156975 0.197 120.044357 0.118 130.039917 0.18 149.702148 0.084 149.708542 0.174 149.711212 0.134 149.71431 0.288 149.717636 0.18 149.720108 0.102 149.726456 0.123 149.7314 0.145 155.956894 1.588 172.959778 0.12 173.522156 0.148 173.524811 0.205 181.955307 0.062 181.960114 3.947 182.955475 0.102 182.968002 11.972 199.970917 0.083 234.875137 0.241 261.821381 0.174 261.886292 26.985001 375.006744 3.027 END IONS BEGIN IONS TITLE=CCMSLIB00010143739 PEPMASS=375.007 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=MCE-DRUG NAME=bromhexine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1 INCHI=InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 INCHIAUX=OJGDCBLYJGHCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143739 SCANS=14015 55.054287 5.982 83.08548 12.779 83.089951 0.235 103.041771 0.159 104.049515 2.476 112.111565 0.195 114.108582 0.371 114.117027 0.451 114.127449 100.0 114.136093 1.639 114.141693 1.416 114.145966 0.91 114.151657 0.455 114.156975 0.197 149.708054 0.174 149.7314 0.145 155.956924 0.472 173.525314 0.205 181.960114 0.903 182.968033 9.727 234.874863 0.241 261.821381 0.174 261.886292 26.985001 375.006744 3.027 END IONS BEGIN IONS TITLE=CCMSLIB00010143740 PEPMASS=375.007 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=MCE-DRUG NAME=bromhexine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1 INCHI=InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 INCHIAUX=OJGDCBLYJGHCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143740 SCANS=14016 55.054302 20.299999 83.085518 43.369999 83.089951 0.798 103.041771 0.54 104.049515 8.402 114.127792 100.0 114.1464 0.748 155.956924 1.602 181.960114 3.066 182.968033 33.012001 234.874863 0.817 261.821381 0.589 261.886322 91.583 END IONS BEGIN IONS TITLE=CCMSLIB00010143741 PEPMASS=375.007 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=MCE-DRUG NAME=bromhexine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1 INCHI=InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 INCHIAUX=OJGDCBLYJGHCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143741 SCANS=14017 55.054111 0.636 83.085197 1.676 112.111542 0.203 114.117027 0.473 114.127342 100.0 114.136406 1.72 114.141594 1.486 114.145744 0.955 114.151733 0.478 114.157135 0.186 261.886353 23.013 375.007385 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00010143742 PEPMASS=375.007 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=MCE-DRUG NAME=bromhexine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1 INCHI=InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 INCHIAUX=OJGDCBLYJGHCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143742 SCANS=14018 55.054314 0.204 83.085426 0.531 112.111588 0.195 114.108582 0.371 114.127449 100.0 114.135757 1.559 114.141815 1.168 114.146088 0.905 114.151573 0.401 114.15683 0.197 149.708054 0.174 149.7314 0.145 173.525314 0.205 261.886169 11.008 375.006683 3.027 END IONS BEGIN IONS TITLE=CCMSLIB00010143743 PEPMASS=465.103 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=MCE-DRUG NAME=21637-25-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143743 SCANS=14019 41.038689 0.207 42.033882 0.197 43.017883 1.379 43.054329 0.166 44.049541 1.104 45.033455 0.516 51.023014 0.194 53.038563 1.273 54.033855 0.191 55.01786 2.391 57.033398 1.442 60.044361 2.164 61.028233 2.612 63.022976 0.163 65.038628 2.618 67.017921 2.374 67.054306 1.581 68.997139 13.329 69.03334 5.088 70.028748 0.151 71.012833 0.389 71.049004 0.612 72.044342 0.202 72.080551 0.394 73.028122 0.646 75.762436 0.245 77.038597 0.766 79.017914 0.189 79.054298 0.227 81.033455 3.639 83.012794 0.337 84.080658 1.781 85.028137 9.688 86.096291 3.198 87.043655 0.292 87.055214 1.861 87.099678 0.445 89.038559 0.374 91.01796 0.154 91.03849 0.7 91.054237 0.867 93.033524 1.357 95.012871 0.302 95.049187 3.531 97.028229 3.678 99.043518 0.513 103.054237 0.936 105.033562 1.525 105.069946 0.588 107.012848 0.414 107.049248 1.002 108.020645 0.193 109.02845 3.779 110.036392 0.546 111.007683 4.178 111.044182 0.36 115.054253 1.668 116.062096 0.159 117.033531 0.317 117.069946 2.343 119.049194 0.332 120.020874 0.148 121.028419 5.169 121.064819 0.185 122.036354 0.145 123.044144 2.201 125.023499 0.221 126.031151 0.177 126.046349 0.23 127.03878 2.604 127.054237 0.905 128.062103 0.567 128.106995 1.407 129.069916 0.491 129.102036 2.509 129.110306 0.179 130.105377 0.347 131.049225 2.211 133.028549 0.723 133.06488 0.5 135.044083 1.575 136.015656 0.32 137.023407 20.878 137.034653 2.255 139.039017 0.195 139.054306 0.354 143.049271 0.501 144.056961 0.193 145.028488 0.933 145.049164 3.288 145.064896 4.546 147.044144 0.342 149.023376 2.676 149.059875 0.276 149.715805 0.861 149.717926 0.419 150.031342 0.229 151.039078 0.376 153.011032 0.281 153.018295 36.483002 155.049225 7.299 155.06044 0.882 157.064865 0.602 159.044128 0.877 160.052094 0.489 161.023529 0.282 161.05986 1.838 163.039017 2.667 165.018402 10.971 166.026108 1.058 167.034027 0.16 169.02861 0.225 171.044296 0.284 173.023636 0.327 173.059937 6.004 173.128448 3.687 173.518448 0.429 173.521713 0.279 173.524445 0.606 173.527283 0.466 174.131424 0.912 176.047089 0.189 177.018478 0.565 177.054825 0.716 178.025955 0.157 179.034195 1.733 183.028976 3.856 183.044296 5.103 184.052048 0.616 185.059921 0.206 186.123642 0.53 187.039185 3.058 191.034042 0.652 191.070465 0.393 193.049881 0.157 194.021103 0.179 195.029144 1.17 200.047089 0.632 201.05484 10.342 201.123199 1.981 202.126877 0.679 203.034271 0.496 205.013397 0.168 205.05014 0.744 207.029236 0.346 211.039307 1.447 213.055008 0.444 215.034195 0.448 217.049973 0.374 218.057495 0.184 219.029114 0.723 219.06572 0.922 228.042221 1.59 229.049927 14.339 232.037094 0.479 233.044693 0.16 239.019104 0.161 239.034302 0.965 243.02948 0.217 245.044785 0.57 246.052673 0.246 247.060486 2.721 257.0448 8.803 274.047729 1.894 275.055298 0.502 285.040009 3.015 303.029633 0.549 303.050171 100.0 303.066132 0.433 303.070526 0.612 303.076447 0.264 303.130585 0.447 304.054077 0.161 308.715515 0.624 416.304138 0.328 END IONS BEGIN IONS TITLE=CCMSLIB00010143744 PEPMASS=465.103 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=MCE-DRUG NAME=21637-25-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143744 SCANS=14020 43.017765 1.664 45.033417 0.749 53.038433 1.849 55.017693 1.615 57.033367 2.094 60.044258 1.233 61.028206 3.794 65.038414 0.559 68.996925 1.59 69.033234 7.389 71.049004 0.889 72.080551 0.573 73.028122 0.939 81.033295 4.003 84.080559 2.587 85.028084 14.068 86.096153 4.645 87.043655 0.424 87.055016 0.624 87.099678 0.647 91.03849 1.016 93.033318 0.501 95.048996 0.585 97.028091 5.342 99.043518 0.745 109.028267 1.881 111.00753 2.777 121.028221 2.59 123.044044 0.635 127.038567 3.782 128.10701 0.522 129.101974 3.643 130.105377 0.503 135.043869 0.571 137.023285 8.263 145.049164 4.774 149.023224 1.599 153.018204 10.226 161.059952 0.598 163.038803 1.698 165.018387 6.233 166.025833 0.691 173.059753 0.846 173.128265 5.354 173.518448 0.623 173.528244 0.676 174.131424 1.324 183.028915 2.783 186.123489 0.769 187.039337 0.558 195.029449 0.624 201.055023 3.184 201.123199 2.877 202.126877 0.986 205.05072 0.569 213.055374 0.472 219.066055 0.67 229.050095 9.911 247.060669 1.891 257.045044 6.108 274.047974 1.257 285.040405 1.977 303.050293 100.0 303.130585 0.649 308.715515 0.906 416.304138 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010143745 PEPMASS=465.103 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=MCE-DRUG NAME=21637-25-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143745 SCANS=14021 43.017765 5.161 45.033417 2.322 53.038433 5.735 55.017693 5.009 57.033367 6.495 60.044258 3.823 61.02824 11.767 65.038414 1.733 68.996925 4.93 69.033279 22.917999 71.049004 2.758 72.080551 1.776 73.028122 2.912 81.033295 12.416 84.080559 8.024 85.028198 43.637001 86.096199 14.407 87.055016 1.936 87.099678 2.006 93.033318 1.554 95.048996 1.815 97.028183 16.569 109.028343 5.834 111.00753 8.614 121.028221 8.033 123.044044 1.971 127.038857 3.601 128.10701 1.619 129.10202 11.3 130.105377 1.561 135.043869 1.772 137.023285 25.629999 149.023224 4.961 153.018204 31.716999 161.059952 1.855 163.039032 5.266 165.018387 19.332001 166.025833 2.144 173.059753 2.625 173.128632 2.628 173.519043 1.933 183.028915 8.631 186.124207 2.385 187.039337 1.73 195.029449 1.937 201.055023 9.875 205.05072 1.763 213.055374 1.464 219.066055 2.078 229.050095 30.740999 247.060669 5.867 257.045044 18.945 274.047974 3.898 285.040405 6.132 303.050964 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143746 PEPMASS=465.103 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=MCE-DRUG NAME=21637-25-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143746 SCANS=14022 61.028114 0.682 69.032921 0.564 85.028008 6.188 86.096077 0.562 91.038475 0.754 97.028015 1.563 127.038551 2.566 145.04921 4.774 163.038635 1.152 173.12825 3.605 173.517822 0.587 174.131241 1.065 201.123215 2.877 202.126999 0.986 303.050201 100.0 303.130768 0.622 308.715515 0.906 416.304138 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010143747 PEPMASS=465.103 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=MCE-DRUG NAME=21637-25-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143747 SCANS=14023 61.028107 0.74 69.033073 1.199 85.027977 11.054 86.096016 1.175 87.043655 0.446 91.038506 1.071 97.027954 2.813 99.043518 0.786 109.028015 0.62 127.038483 3.986 129.101624 0.591 145.049103 4.87 163.038605 1.162 173.12822 5.642 173.528244 0.713 174.131577 1.395 186.122452 0.562 201.123169 2.514 202.126694 0.735 303.050171 100.0 303.130432 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010143748 PEPMASS=290.069 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=MCE-DRUG NAME=BMS-863233 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 INCHIAUX=JJWLXRKVUJDJKG-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143748 SCANS=14024 41.038555 0.461 43.054165 0.436 51.022995 0.498 53.00238 0.135 53.038605 0.536 55.252773 0.202 57.934837 0.782 62.01511 0.783 62.989914 0.175 63.022953 0.629 64.018204 0.199 68.0494 2.77 70.064995 94.349998 70.069199 1.469 70.071945 1.442 70.076607 0.43 72.983955 2.35 75.022964 3.087 76.018158 0.21 78.033875 0.271 80.049385 0.634 86.99968 0.138 87.010284 0.144 87.022911 0.246 88.030746 1.585 92.049561 1.001 92.903664 0.69 93.033524 0.319 95.049286 0.181 96.044395 0.249 96.983978 0.902 102.03389 1.09 103.041695 0.489 110.999672 0.512 111.044189 0.318 114.033997 0.284 115.041718 0.176 120.044479 7.072 122.999664 13.068 129.010269 3.813 129.044846 0.409 130.029175 0.133 130.04007 9.336 130.05278 0.205 131.036926 0.193 137.928024 0.606 138.010635 17.111 138.994644 0.429 139.005859 2.741 139.02919 0.913 140.037033 0.175 140.049667 0.213 142.052734 1.189 143.036682 0.334 147.994965 8.721 149.710342 0.186 149.712692 0.507 149.715454 0.643 149.718765 0.494 150.010651 3.588 152.951553 0.215 153.057419 0.27 154.005478 0.205 156.021164 0.245 157.039734 0.164 158.047668 0.683 163.989944 0.314 165.021683 0.338 166.001312 0.129 166.00563 15.36 166.989685 0.536 168.02124 0.892 168.032028 0.92 170.035065 0.181 170.917847 0.679 173.519455 0.324 173.5224 0.27 173.525162 0.326 175.006027 0.181 177.021561 0.178 178.005707 1.104 179.060669 0.145 184.016205 1.153 185.034805 0.155 186.042694 0.869 188.026123 0.268 190.005646 0.192 192.068512 0.21 193.016708 0.352 194.00061 6.425 195.030426 0.428 195.055374 0.227 198.079056 0.17 203.001068 2.222 203.013443 0.208 203.985046 5.754 204.021378 0.264 216.021317 0.207 217.016327 0.139 219.032211 0.229 220.016113 0.21 220.995605 0.135 220.998825 0.5 221.001633 0.451 221.011612 100.0 221.021545 0.282 221.024399 0.697 221.995529 0.158 228.0215 0.149 229.016785 0.287 237.066391 0.228 238.073883 0.179 243.032272 0.308 245.047745 0.196 246.055939 0.49 251.021973 0.211 258.019531 2.446 261.042847 8.169 271.02774 0.474 273.04303 8.235 290.069519 27.030001 END IONS BEGIN IONS TITLE=CCMSLIB00010143749 PEPMASS=290.069 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=MCE-DRUG NAME=BMS-863233 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 INCHIAUX=JJWLXRKVUJDJKG-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143749 SCANS=14025 41.038555 0.489 43.054165 0.462 68.049309 2.083 70.064995 100.0 70.069199 1.557 70.071945 1.528 70.076607 0.456 80.049271 0.371 120.04438 0.338 122.999519 3.492 130.039963 0.396 138.010559 1.769 142.052612 0.557 147.995148 0.349 150.010574 1.96 166.005585 5.028 168.020905 0.353 170.917923 0.72 173.519455 0.343 173.526428 0.345 178.005615 0.634 184.016022 0.512 186.042603 0.386 193.016922 0.373 194.00061 4.218 203.001175 1.727 203.985077 3.042 221.011627 39.155998 246.055939 0.519 258.019867 2.593 261.04306 3.248 271.028534 0.403 273.043182 4.472 290.069519 28.649 END IONS BEGIN IONS TITLE=CCMSLIB00010143750 PEPMASS=290.069 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=MCE-DRUG NAME=BMS-863233 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 INCHIAUX=JJWLXRKVUJDJKG-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143750 SCANS=14026 41.038555 0.591 43.054165 0.56 68.049309 2.521 70.064949 100.0 70.069206 1.885 70.071892 1.727 70.073814 0.978 70.0765 0.452 80.049271 0.449 120.04438 0.41 122.999519 4.227 130.039963 0.48 138.010559 2.141 142.052612 0.674 147.995148 0.422 150.010574 2.373 166.005585 6.086 168.020905 0.427 173.526428 0.417 178.005615 0.767 184.016022 0.62 186.042603 0.468 193.016922 0.451 194.000687 5.106 203.001175 2.091 203.985077 3.683 221.011856 34.185001 258.019867 3.139 261.043152 2.509 271.028534 0.488 273.043549 1.493 END IONS BEGIN IONS TITLE=CCMSLIB00010143751 PEPMASS=290.069 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=MCE-DRUG NAME=BMS-863233 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 INCHIAUX=JJWLXRKVUJDJKG-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143751 SCANS=14027 70.065018 100.0 70.069237 1.231 70.071968 1.528 70.07386 0.948 70.076691 0.456 170.917801 0.72 173.518677 0.291 194.000336 1.221 221.01149 39.155998 246.055939 0.519 261.042877 3.248 273.04303 4.472 290.06958 15.33 END IONS BEGIN IONS TITLE=CCMSLIB00010143752 PEPMASS=290.069 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=MCE-DRUG NAME=BMS-863233 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 INCHIAUX=JJWLXRKVUJDJKG-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143752 SCANS=14028 70.065018 100.0 70.06913 1.447 70.071999 1.512 170.918152 0.713 173.520126 0.669 221.011505 26.35 261.043793 0.951 273.043365 1.835 290.069489 55.896999 END IONS BEGIN IONS TITLE=CCMSLIB00010143753 PEPMASS=412.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SEL120-34A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br INCHI=InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 INCHIAUX=FSBMCTDYWXIBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143753 SCANS=14029 41.038525 1.727 42.033772 3.478 43.054142 2.636 44.049374 6.582 45.886982 1.86 45.889641 2.087 56.049263 3.781 58.064888 3.009 68.049232 2.575 70.064873 77.111 70.069237 2.257 70.071304 1.661 149.710159 1.116 149.713425 3.46 149.716385 4.066 149.719345 2.443 149.722504 0.848 155.06044 0.7 157.075974 1.295 169.076004 0.853 170.084229 0.594 171.092026 1.449 173.517227 1.468 173.524338 2.14 173.526566 1.704 173.528412 1.62 173.534302 1.131 183.079346 0.602 184.087067 4.634 186.102356 2.864 194.96785 1.849 197.094666 1.244 198.102676 3.003 199.110504 1.246 210.102676 2.457 212.118317 5.007 249.001801 1.963 249.997772 2.001 250.01004 5.515 255.160263 1.159 261.99823 4.351 263.006531 3.548 264.022308 2.297 265.02124 6.17 276.013611 3.741 277.022003 1.562 278.029358 7.509 290.029694 5.538 291.036072 1.556 300.89621 1.981 314.913269 1.303 315.908661 6.924 327.911224 1.921 328.923248 1.485 329.925415 1.324 339.909698 2.841 341.923981 21.789 343.939911 9.978 355.940186 6.063 367.940277 2.689 369.95575 11.45 384.966766 7.215 412.997375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143754 PEPMASS=412.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SEL120-34A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br INCHI=InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 INCHIAUX=FSBMCTDYWXIBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143754 SCANS=14030 41.038525 1.727 42.033772 3.478 43.054142 2.636 44.049374 6.582 45.886982 1.86 45.889641 2.087 56.049263 3.781 58.064888 3.009 68.049232 2.575 70.064873 77.111 70.069237 2.257 70.071304 1.661 171.092239 1.449 173.517227 1.468 173.528412 1.62 173.534302 1.131 184.087036 4.634 186.102356 2.864 194.967865 1.849 197.094666 1.244 198.102585 1.477 210.102676 2.457 212.118225 5.007 249.001801 1.963 250.009933 5.515 255.160263 1.159 261.998352 4.351 263.006531 3.548 264.022308 2.297 265.02124 6.17 276.013611 3.741 277.022003 1.562 278.029449 7.509 290.029877 5.538 291.036072 1.556 300.89621 1.981 314.913269 1.303 315.908661 6.924 327.911224 1.921 328.923248 1.485 329.925415 1.324 339.909698 2.841 341.924164 21.789 343.940033 9.978 355.940186 6.063 367.940277 2.689 369.955902 11.45 384.966858 7.215 412.997375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143755 PEPMASS=412.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SEL120-34A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br INCHI=InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 INCHIAUX=FSBMCTDYWXIBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143755 SCANS=14031 41.038525 2.24 42.033772 4.511 43.054142 3.418 44.049374 8.536 56.049263 4.903 58.064888 3.902 68.049232 3.339 70.064873 100.0 70.069237 2.928 70.071304 2.154 171.092239 1.879 173.517227 1.904 173.528412 2.1 173.534302 1.467 184.087036 6.01 186.102356 3.714 194.967865 2.398 197.094666 1.613 198.102585 1.916 210.102676 3.186 212.118225 6.493 249.001801 2.545 250.009933 7.152 255.160263 1.502 261.998352 5.642 263.006531 4.602 264.022308 2.979 265.02124 8.001 276.013611 4.851 277.022003 2.026 278.029449 9.738 290.029877 7.182 291.036072 2.018 300.89621 2.569 314.913269 1.689 315.908661 8.98 327.911224 2.491 328.923248 1.926 329.925415 1.716 339.909698 3.685 341.924164 28.257 343.940033 12.94 355.940186 7.862 367.940277 3.487 369.955902 14.848 384.966858 9.357 412.997742 5.343 END IONS BEGIN IONS TITLE=CCMSLIB00010143756 PEPMASS=412.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SEL120-34A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br INCHI=InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 INCHIAUX=FSBMCTDYWXIBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143756 SCANS=14032 45.886982 1.86 45.889641 2.087 70.064789 1.937 412.997375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143757 PEPMASS=412.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SEL120-34A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br INCHI=InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 INCHIAUX=FSBMCTDYWXIBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143757 SCANS=14033 42.033676 3.068 43.054111 2.37 44.049309 6.708 56.049191 4.791 58.064812 4.036 68.049133 3.081 70.064781 100.0 70.069283 3.15 70.071304 2.318 171.092087 2.022 173.528412 2.26 184.086655 6.467 186.102203 3.997 194.967819 2.58 197.094666 1.736 198.102173 1.794 210.102127 3.428 212.118057 6.235 249.001801 2.739 250.009369 7.56 261.997681 5.96 263.006683 3.754 264.022919 2.779 265.020782 7.281 276.013336 5.221 277.02179 2.18 278.029114 10.48 290.029602 7.729 291.034973 2.17 300.89621 2.765 314.913269 1.818 315.908234 9.664 327.911224 2.681 328.923248 2.073 329.925415 1.847 339.909149 3.965 341.923798 30.409 343.939606 13.926 355.940277 8.461 367.940186 3.753 369.955505 15.979 384.966339 10.07 412.997375 4.683 END IONS BEGIN IONS TITLE=CCMSLIB00010143758 PEPMASS=461.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Milciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143758 SCANS=14034 42.033848 7.519 44.049454 2.737 44.692856 0.913 51.022957 2.995 51.254227 1.932 56.049355 6.591 57.057327 1.417 58.064991 45.728001 70.06498 61.162998 71.072807 8.062 72.080551 12.914 77.038574 1.252 85.075882 1.972 91.054199 3.161 95.04911 4.487 97.075966 3.886 99.091492 3.345 104.049438 11.143 105.057274 6.473 106.065086 6.592 117.057251 1.218 118.065025 5.311 119.072838 8.248 120.08075 1.189 132.080795 8.053 133.088593 4.226 134.083786 4.248 134.096497 2.462 144.080856 3.197 145.08876 5.762 147.09169 2.642 149.71138 1.989 149.715485 6.309 149.718521 4.803 149.720871 1.836 149.72258 1.574 149.726212 0.788 159.091324 1.721 161.107468 9.3 164.049438 0.903 173.514328 1.683 173.524002 3.423 173.526321 3.014 173.531631 1.828 175.12326 4.883 176.131104 23.246 186.102737 4.646 190.134583 1.795 191.142517 3.443 226.109238 2.345 288.125244 1.756 302.135162 3.568 313.121307 1.766 315.13736 2.805 316.117676 1.641 317.152893 5.411 318.1698 1.958 329.152924 3.711 330.160767 3.313 343.167877 3.296 344.132629 1.972 345.183624 9.572 346.142456 3.018 372.157593 11.86 372.196991 2.686 373.177521 2.09 374.173981 6.511 376.190613 12.278 386.211456 5.119 387.218933 35.602001 402.190369 2.138 402.195343 1.88 402.203766 7.171 402.241425 58.780998 403.243164 0.744 404.22113 7.248 430.237579 9.513 448.248291 3.155 461.277374 100.0 461.354614 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010143759 PEPMASS=461.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Milciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143759 SCANS=14035 42.033787 6.657 44.049412 2.737 51.254227 1.932 56.049355 6.591 58.06498 45.728001 70.064934 61.162998 71.072746 8.062 72.080551 12.914 85.075882 1.972 97.075951 3.886 99.091492 3.345 106.065048 3.888 118.065018 5.311 119.07283 8.248 132.08078 8.053 133.088608 3.232 134.083786 4.248 134.096649 2.372 144.080856 3.197 145.088806 5.762 147.09169 2.642 159.091324 1.721 161.10759 9.117 173.514328 1.683 173.522644 2.773 173.526474 3.014 173.531631 1.828 175.123489 3.075 176.131241 23.246 186.102737 4.646 190.134583 1.795 191.142517 3.443 226.109238 2.345 288.125244 1.756 302.135162 3.568 313.121307 1.766 315.13736 2.805 316.117676 1.641 317.152893 5.411 318.1698 1.958 329.152924 3.711 330.160767 3.313 343.167877 3.296 344.132629 1.972 345.184052 9.572 346.142456 3.018 372.157593 11.86 372.196991 2.686 373.177521 2.09 374.173981 6.511 376.190613 12.278 386.211456 5.119 387.219025 35.602001 402.190369 2.138 402.195343 1.88 402.24295 53.120998 404.221649 7.248 430.237885 9.513 448.248291 3.155 461.277374 100.0 461.354614 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010143760 PEPMASS=461.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Milciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143760 SCANS=14036 42.033794 11.076 44.049412 4.554 56.049343 10.966 58.064995 76.082001 70.064957 100.0 71.072777 13.413 72.080589 21.486 85.075882 3.281 97.07592 6.466 99.091492 5.566 106.065048 6.468 118.065018 8.836 119.072784 13.724 132.08078 13.399 133.088608 5.377 134.083786 7.067 134.096649 3.947 144.080856 5.319 145.088776 9.587 147.09169 4.396 159.091324 2.863 161.107513 15.169 173.514328 2.801 173.531631 3.042 175.123505 5.117 176.131226 22.620001 186.102798 7.729 190.134583 2.987 191.142517 5.729 226.109238 3.902 288.125244 2.922 302.135162 5.936 313.121307 2.937 315.13736 4.666 316.117676 2.73 317.152405 9.002 318.1698 3.258 329.152924 6.175 330.160767 5.511 343.167114 5.484 344.132629 3.28 345.183746 11.259 346.142456 5.021 372.157623 19.733 372.196991 4.469 373.177521 3.478 374.173981 10.834 376.190002 20.429001 386.211456 8.518 387.218445 16.782 402.195343 3.128 402.242798 9.837 404.220947 12.058 END IONS BEGIN IONS TITLE=CCMSLIB00010143761 PEPMASS=461.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Milciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143761 SCANS=14037 51.254227 1.932 173.526474 3.014 402.241943 1.825 430.236694 4.458 448.247803 2.283 461.276886 100.0 461.354614 1.819 END IONS BEGIN IONS TITLE=CCMSLIB00010143762 PEPMASS=461.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Milciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143762 SCANS=14038 42.033772 7.235 56.0494 2.928 58.064949 32.540001 70.064903 100.0 71.072678 5.111 72.080467 9.013 97.075989 4.635 99.091492 3.384 119.073013 3.221 133.088608 2.847 145.088852 4.505 161.107758 7.503 173.522644 4.533 175.123474 3.313 176.131241 38.006001 186.102631 3.51 317.153961 4.077 343.168823 4.466 345.184265 15.651 372.157532 4.365 376.191711 10.917 387.219177 58.208 402.190369 3.495 402.243011 86.851997 404.222351 11.632 430.238434 15.554 448.248627 5.158 461.280121 28.295 END IONS BEGIN IONS TITLE=CCMSLIB00010143763 PEPMASS=478.261 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=MCE-DRUG NAME=AZD1390 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2 INCHI=InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3 INCHIAUX=VQSZIPCGAGVRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143763 SCANS=14039 41.026108 0.077 41.038677 2.796 42.033924 3.936 44.049568 1.835 53.038647 0.255 55.054283 8.999 56.049549 0.662 58.06522 0.071 67.054253 0.277 68.049484 0.158 69.069885 3.057 70.06514 7.971 82.065132 0.178 83.072968 0.421 84.080742 0.5 96.080833 0.834 98.092018 0.154 98.096436 56.84 98.099625 0.558 98.103241 0.198 98.10788 0.283 98.111214 0.183 126.10598 0.238 126.115822 0.068 126.119164 0.091 126.122231 0.553 126.127708 100.0 126.129822 1.185 126.132347 0.791 126.13588 0.848 126.138504 0.313 126.141182 0.066 126.144356 0.574 126.149437 0.392 126.155487 0.194 149.708771 0.059 149.712311 0.165 149.715607 0.441 149.719193 0.159 149.722 0.07 149.725052 0.056 173.515198 0.253 173.522842 0.207 173.526413 0.181 173.528824 0.169 173.534164 0.214 295.099823 0.142 351.126007 0.165 393.17276 0.424 478.261993 1.914 END IONS BEGIN IONS TITLE=CCMSLIB00010143764 PEPMASS=478.261 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=MCE-DRUG NAME=AZD1390 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2 INCHI=InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3 INCHIAUX=VQSZIPCGAGVRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143764 SCANS=14040 55.054123 0.709 69.069618 0.244 70.06498 1.55 84.080612 0.544 98.096298 41.030998 98.102875 0.385 98.10788 0.552 98.111214 0.356 126.10598 0.464 126.127563 100.0 126.1362 1.655 126.138504 0.61 126.144356 1.119 126.149437 0.763 126.155487 0.379 173.515198 0.493 173.526413 0.353 173.528824 0.329 173.534164 0.417 295.099823 0.278 351.126007 0.322 393.172852 0.714 478.261993 3.731 END IONS BEGIN IONS TITLE=CCMSLIB00010143765 PEPMASS=478.261 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=MCE-DRUG NAME=AZD1390 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2 INCHI=InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3 INCHIAUX=VQSZIPCGAGVRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143765 SCANS=14041 98.096077 1.691 126.127304 100.0 126.138504 0.968 126.144234 1.775 126.149086 0.829 126.155014 0.408 173.515198 0.781 173.534164 0.662 393.172119 0.767 478.261719 5.919 END IONS BEGIN IONS TITLE=CCMSLIB00010143766 PEPMASS=478.261 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=MCE-DRUG NAME=AZD1390 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2 INCHI=InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3 INCHIAUX=VQSZIPCGAGVRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143766 SCANS=14042 55.054123 1.205 69.069618 0.414 70.06498 2.635 84.080612 0.925 98.096298 69.718002 98.102875 0.655 98.10788 0.938 98.111214 0.605 126.12767 100.0 126.136208 1.461 126.144356 0.8 126.149605 0.821 173.528824 0.559 295.099823 0.472 351.126007 0.548 END IONS BEGIN IONS TITLE=CCMSLIB00010143767 PEPMASS=478.261 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=MCE-DRUG NAME=AZD1390 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2 INCHI=InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3 INCHIAUX=VQSZIPCGAGVRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143767 SCANS=14043 98.096321 5.612 126.10598 0.464 126.127663 100.0 126.136192 1.655 126.144531 0.768 126.149567 0.763 126.155807 0.379 173.526413 0.353 393.17337 0.714 478.263794 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010143768 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143768 SCANS=14044 41.026093 3.278 42.033848 3.627 44.049526 7.207 45.033588 0.321 45.243015 0.693 51.023041 0.404 53.038628 0.602 54.033863 0.53 55.017906 0.463 55.05418 1.877 55.523041 0.337 56.049492 49.141998 56.052547 1.139 57.033566 0.534 57.057308 1.478 58.065117 3.397 65.038597 1.401 67.041718 0.35 68.049225 3.253 70.065056 2.314 71.072922 0.713 72.080727 1.601 74.059944 1.74 77.038567 2.127 80.049057 0.713 82.065041 5.199 84.080635 4.01 86.06002 3.73 89.038666 0.599 91.054169 1.887 93.033363 0.762 93.06971 1.215 95.049042 5.073 100.075691 72.567001 100.078697 0.99 100.082314 0.982 102.09127 0.696 105.044746 0.437 109.064911 0.373 115.054291 0.764 116.049553 0.805 117.057419 0.846 119.049095 1.35 121.028511 0.865 121.064713 1.638 122.036285 0.772 123.043961 2.12 128.049469 0.797 128.062149 0.456 129.069962 0.916 130.065216 2.896 134.060059 0.514 136.051941 1.442 137.059769 2.086 139.054337 1.655 140.049622 0.87 141.070038 0.358 145.064911 0.481 149.699966 0.485 149.707199 1.423 149.710526 0.576 149.713318 0.877 149.715683 1.966 149.718582 0.788 149.722214 1.515 149.725311 0.53 149.729752 0.787 149.732925 0.337 150.046509 1.059 151.054321 0.855 151.075439 3.66 152.062164 4.971 153.057373 0.528 153.069992 0.642 154.065292 1.385 156.080795 2.368 163.054367 5.525 164.049606 1.283 164.062195 3.785 165.057495 0.437 165.070084 5.326 166.065323 2.543 166.077927 1.091 167.073166 25.768 167.085815 3.264 168.080994 4.573 169.065033 1.631 173.513245 0.541 173.517822 0.93 173.520996 0.484 173.523987 2.069 173.526779 2.4 174.046539 0.425 175.054688 0.446 176.062332 2.088 177.057571 0.955 177.070145 1.395 178.065399 2.979 178.077911 0.628 179.073181 5.559 180.081024 9.806 180.102173 12.142 181.088821 0.976 182.096588 0.968 183.068161 5.287 184.075943 7.221 188.049713 0.994 189.05751 1.539 189.069977 0.361 190.065308 12.521 191.073151 24.398001 192.081009 15.596 193.088852 20.171 194.086136 0.503 194.096664 70.410004 194.118271 0.818 196.075989 7.785 198.091537 0.631 201.057587 0.851 202.065521 0.449 203.073273 1.447 204.081116 4.022 205.088974 0.824 206.097076 0.655 206.118134 8.836 207.068344 2.683 208.133987 0.606 210.091751 5.096 212.107254 1.274 220.07608 1.05 221.083862 0.883 222.091782 100.0 222.104294 0.488 224.107391 1.357 224.115479 0.464 224.128479 92.334 229.07666 0.512 230.08429 0.428 231.091309 0.362 236.107651 1.053 240.101715 0.646 247.123459 1.012 248.107635 0.851 265.133636 0.499 283.144714 20.990999 407.197266 33.41 END IONS BEGIN IONS TITLE=CCMSLIB00010143769 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143769 SCANS=14045 42.033741 6.976 44.049446 11.1 45.243015 1.333 55.054005 3.61 56.049335 81.866997 56.052547 2.191 57.05711 2.234 58.065037 6.533 68.049225 6.257 70.064888 4.451 72.080574 3.078 74.059914 3.346 80.049057 1.372 82.064987 10.0 84.080498 7.712 86.059982 7.174 91.053947 3.63 93.033264 1.466 93.06955 2.337 95.048874 9.757 100.075592 100.0 100.082314 1.889 102.09127 1.338 119.049072 2.597 121.028587 1.665 121.06459 3.151 123.043907 4.078 129.070053 1.348 136.051987 2.774 137.059647 1.223 151.075455 7.04 154.065369 2.665 156.08075 4.555 167.073105 2.98 167.086533 1.635 168.080994 8.796 173.513245 1.041 173.517822 1.789 173.527618 4.617 180.081192 3.249 180.102234 23.233 182.096512 1.862 183.068161 10.168 184.075943 13.888 192.081467 2.351 193.089096 4.393 194.096664 54.412998 194.118271 1.573 196.076035 14.973 198.091476 1.213 204.081238 4.183 206.097076 1.259 206.118134 16.995001 207.068665 2.018 208.133987 1.165 210.091827 9.801 212.107315 2.449 222.091934 68.620003 224.128693 86.637001 236.108063 2.026 240.101532 1.242 247.123459 1.946 248.107727 1.636 265.133636 0.96 283.144989 37.689999 407.197266 64.260002 END IONS BEGIN IONS TITLE=CCMSLIB00010143770 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143770 SCANS=14046 42.033741 7.047 44.049358 11.214 55.054005 3.647 56.049309 82.704002 56.052547 2.213 57.05711 2.257 58.06493 6.6 68.049225 6.321 70.064888 4.496 72.080574 3.11 74.059753 3.38 80.049057 1.386 82.06488 10.102 84.080498 7.791 86.059776 5.002 91.053947 3.667 93.033264 1.481 93.06955 2.361 95.048874 9.857 100.075455 100.0 100.082664 1.44 119.049072 2.623 121.028587 1.682 121.06459 3.184 123.043785 4.12 129.070053 1.362 136.051987 2.802 151.075363 6.227 154.065369 2.692 156.08075 4.602 167.073105 3.011 167.086533 1.652 168.080948 8.886 173.52684 4.664 180.081192 3.283 180.102173 3.698 182.096512 1.881 183.06813 10.272 184.075928 14.031 192.081467 2.375 193.089096 4.438 194.096649 54.970001 196.075928 10.064 204.081238 4.226 207.068665 2.039 210.092102 4.409 222.091949 13.935 224.12796 1.866 END IONS BEGIN IONS TITLE=CCMSLIB00010143771 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143771 SCANS=14047 44.049568 6.048 56.0495 10.407 58.065189 4.451 74.060196 1.933 82.065239 4.057 86.060081 7.174 100.075706 100.0 100.082054 1.889 102.09127 1.338 123.044243 1.529 137.059647 1.223 151.075485 7.04 168.081284 1.381 173.513245 1.041 173.517975 1.764 173.52858 1.586 180.102234 23.233 183.068314 2.623 184.076019 8.08 194.096771 5.8 194.118271 1.573 196.07608 14.973 198.091476 1.213 206.097076 1.259 206.118088 16.995001 208.133987 1.165 210.091766 9.801 212.107315 2.449 222.091934 68.620003 224.128693 86.637001 236.108063 2.026 240.101532 1.242 247.123459 1.946 248.107727 1.636 265.133636 0.96 283.144958 37.689999 407.197693 12.721 END IONS BEGIN IONS TITLE=CCMSLIB00010143772 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143772 SCANS=14048 44.049618 2.131 45.243015 2.074 56.049679 2.127 86.06015 2.776 100.075729 26.417999 151.075653 2.115 173.517685 2.784 173.528839 2.597 180.102249 13.34 184.07576 2.181 196.076141 5.116 206.118286 7.866 210.091583 3.114 222.091919 40.234001 224.128708 70.063004 283.14505 51.535 407.197205 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143773 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143773 SCANS=14049 42.033733 7.047 44.049358 11.214 55.05402 3.647 56.049305 82.704002 56.052547 2.213 56.054222 2.126 57.05711 2.257 58.064941 6.6 68.04924 6.321 70.064888 4.496 72.080574 3.11 74.059753 3.38 80.049057 1.386 82.06488 10.102 84.080513 7.791 86.059776 5.002 91.054001 3.667 93.033264 1.481 93.06955 2.361 95.048912 9.857 100.075447 100.0 100.082664 1.44 119.049072 2.623 121.028587 1.682 121.06459 3.184 123.043839 4.12 129.070053 1.362 136.051987 2.802 151.075439 6.227 154.065033 2.692 156.080811 4.602 167.073105 3.011 167.086533 1.652 168.080902 8.886 173.52684 4.664 180.081284 3.283 180.102173 3.698 182.096512 1.881 183.06813 10.272 184.075943 14.031 192.081467 2.375 193.089172 4.438 194.096649 54.970001 196.075989 10.064 204.081238 4.226 207.068665 2.039 210.092102 4.409 222.091934 13.935 224.12796 1.866 END IONS BEGIN IONS TITLE=CCMSLIB00010143774 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143774 SCANS=14050 44.049606 6.048 56.049568 10.407 58.065189 4.451 74.060196 1.933 82.065239 4.057 86.06015 7.174 100.07579 100.0 100.082054 1.889 102.09127 1.338 123.044243 1.529 137.059647 1.223 151.075668 7.04 168.081284 1.381 173.513245 1.041 173.52858 1.586 180.102295 23.233 183.068314 2.623 184.076035 8.08 194.096756 5.8 194.118271 1.573 196.076126 14.973 198.091476 1.213 206.097076 1.259 206.118118 16.995001 208.133987 1.165 210.091782 9.801 212.107315 2.449 222.091949 68.620003 224.128693 86.637001 236.108063 2.026 240.101532 1.242 247.123459 1.946 248.107727 1.636 265.133636 0.96 283.144928 37.689999 407.197205 12.721 END IONS BEGIN IONS TITLE=CCMSLIB00010143775 PEPMASS=407.197 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=MCE-DRUG NAME=(S)-Carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 INCHIAUX=OGHNVEJMJSYVRP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143775 SCANS=14051 44.049618 2.131 45.243015 2.074 56.049679 2.127 86.06015 2.776 100.075768 26.417999 151.075653 2.115 173.528839 2.597 180.102112 13.34 184.07576 2.181 196.076141 5.116 206.118179 7.866 210.091583 3.114 222.091858 40.234001 224.128647 70.063004 283.144928 51.535 407.196869 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143776 PEPMASS=587.206 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=MCE-DRUG NAME=Meclinertant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2ccnc3cc(Cl)ccc23)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143776 SCANS=14052 91.053947 19.166 133.100739 9.624 149.714325 24.341 149.717697 18.903 149.720215 7.462 150.127716 46.469002 164.070602 8.92 173.078903 8.243 173.52124 5.012 173.523102 17.173 173.525909 10.371 173.527954 15.651 173.533279 8.497 176.070663 6.778 179.03685 38.506001 203.036743 34.632 228.031738 6.988 249.086685 8.085 306.032623 12.582 311.131683 7.318 320.052032 6.503 410.091125 100.0 541.202271 57.917 587.204285 7.804 END IONS BEGIN IONS TITLE=CCMSLIB00010143777 PEPMASS=587.206 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=MCE-DRUG NAME=Meclinertant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2ccnc3cc(Cl)ccc23)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143777 SCANS=14053 91.053856 19.166 133.100739 9.624 149.720215 7.462 150.127502 23.653 164.070602 8.92 173.078903 8.243 173.527954 15.651 173.533279 8.497 176.070663 6.778 179.03685 38.506001 203.036743 34.632 228.031738 6.988 249.086685 8.085 306.032623 12.582 311.131683 7.318 320.052032 6.503 410.091125 100.0 541.202271 57.917 587.204285 7.804 END IONS BEGIN IONS TITLE=CCMSLIB00010143778 PEPMASS=587.206 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=MCE-DRUG NAME=Meclinertant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2ccnc3cc(Cl)ccc23)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143778 SCANS=14054 91.053856 19.166 133.100739 9.624 150.12735 23.653 164.070602 8.92 173.527222 15.651 176.070663 6.778 179.03685 38.506001 203.036743 34.632 228.031738 6.988 249.086685 8.085 306.032623 12.582 311.131683 7.318 320.052032 6.503 410.090668 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143779 PEPMASS=587.206 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=MCE-DRUG NAME=Meclinertant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2ccnc3cc(Cl)ccc23)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143779 SCANS=14055 150.127731 30.362 173.528885 22.719999 410.09198 100.0 541.202637 62.150002 END IONS BEGIN IONS TITLE=CCMSLIB00010143780 PEPMASS=587.206 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=MCE-DRUG NAME=Meclinertant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2ccnc3cc(Cl)ccc23)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143780 SCANS=14056 149.720215 12.883 150.127502 12.737 173.078903 14.232 173.533279 14.671 541.202087 100.0 587.204285 13.474 END IONS BEGIN IONS TITLE=CCMSLIB00010143781 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143781 SCANS=14057 58.065002 13.813 58.06839 0.358 86.089714 0.451 86.096199 100.0 86.10231 1.462 86.105629 1.721 86.108345 0.952 86.111961 0.38 86.115646 0.241 149.716797 0.224 173.530106 0.169 235.180984 16.347 END IONS BEGIN IONS TITLE=CCMSLIB00010143782 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143782 SCANS=14058 58.065002 21.365999 58.06839 0.554 86.096252 100.0 86.102287 1.251 86.105698 1.411 86.108315 0.944 86.11203 0.393 149.716797 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010143783 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143783 SCANS=14059 58.06501 1.604 86.096252 100.0 86.102386 1.354 86.10569 1.608 86.108368 0.952 86.111992 0.357 86.115646 0.241 235.181122 1.698 END IONS BEGIN IONS TITLE=CCMSLIB00010143784 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143784 SCANS=14060 58.064861 0.55 86.089714 0.562 86.096092 100.0 86.102257 1.822 86.105537 2.144 86.10833 0.912 86.111877 0.473 173.530106 0.211 235.180969 20.371 END IONS BEGIN IONS TITLE=CCMSLIB00010143785 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143785 SCANS=14061 58.065006 21.365999 58.06839 0.554 58.070015 0.39 86.096252 100.0 86.102364 1.251 86.105698 1.411 86.108315 0.944 86.11203 0.393 END IONS BEGIN IONS TITLE=CCMSLIB00010143786 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143786 SCANS=14062 58.065018 1.604 86.096252 100.0 86.102402 1.354 86.105682 1.608 86.108368 0.952 86.111992 0.357 86.115646 0.241 235.18129 1.698 END IONS BEGIN IONS TITLE=CCMSLIB00010143787 PEPMASS=235.18 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=MCE-DRUG NAME=lidocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C 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=3 SPECTRUMID=CCMSLIB00010143787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143787 SCANS=14063 58.064861 0.55 86.089714 0.562 86.096062 100.0 86.102234 1.822 86.105522 2.144 86.108337 0.912 86.111877 0.473 173.530106 0.211 235.180893 20.371 END IONS BEGIN IONS TITLE=CCMSLIB00010143788 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143788 SCANS=14064 41.026077 2.179 41.255428 0.286 50.015163 0.436 51.00415 0.243 51.02298 2.471 52.018227 0.351 52.030758 0.329 53.038635 7.943 54.033878 0.65 54.046463 0.279 57.013535 10.842 59.02916 0.389 63.022953 11.899 64.018219 0.553 64.0308 0.764 65.025978 0.36 65.038582 1.565 67.041634 22.92 68.994675 0.87 74.015083 0.888 75.004074 0.278 75.022926 5.921 76.018173 3.117 76.030724 0.853 77.038589 0.433 78.033852 0.997 79.041649 1.437 80.0495 10.15 82.028717 0.576 83.02916 12.236 84.983887 0.739 87.022903 0.468 88.030777 0.408 89.019753 0.264 90.033859 0.911 90.999023 0.418 91.041687 3.927 92.036919 3.387 92.049484 3.298 93.013542 0.579 93.044769 0.431 94.052567 16.645 95.049141 0.527 95.06041 1.911 96.044388 2.302 99.010338 1.955 100.018188 2.632 102.033852 10.057 103.041664 4.194 104.036903 0.403 104.049568 0.317 105.044762 0.696 107.060417 29.617001 108.044434 0.417 110.040085 22.459999 110.042206 0.326 110.999634 0.654 111.024086 0.858 111.994881 2.109 113.002739 0.29 113.019775 2.877 113.038734 0.899 114.035194 0.309 114.046455 0.596 118.028816 0.397 119.060356 0.416 120.02449 0.938 120.044441 8.81 121.039658 0.361 123.022926 0.382 123.035278 0.262 124.01825 0.688 125.038612 0.274 126.010574 0.448 127.041664 0.421 128.050659 0.629 129.010254 0.778 129.044769 4.222 130.005478 4.27 130.040054 3.329 130.052612 6.346 131.03035 1.717 132.018219 0.452 132.025665 0.356 132.056976 0.404 133.026047 4.991 135.055222 0.363 137.002747 0.401 138.010574 15.429 138.034851 1.606 139.005783 0.851 139.041718 0.31 140.030731 11.523 140.049545 2.205 141.025986 3.188 141.057404 1.238 142.052536 0.255 147.055359 4.651 148.030624 1.559 149.703644 0.42 149.709946 0.494 149.712296 0.543 149.715851 1.34 149.718582 0.572 149.720749 0.274 149.726608 0.401 150.033981 0.496 151.041779 1.03 152.013519 0.275 152.049438 0.417 153.021484 0.954 153.044708 0.533 154.052567 0.249 155.06041 0.69 156.021149 1.255 156.068283 0.249 157.052368 0.277 158.041336 0.796 160.029037 0.349 160.037018 53.091 162.042496 0.722 163.005905 5.339 164.013763 1.335 165.014069 0.612 165.021576 100.0 165.024979 0.448 165.029755 0.831 165.044815 0.44 166.052734 1.19 167.060593 1.112 168.044601 0.405 168.068405 8.254 169.076157 0.486 170.060181 0.341 171.055511 0.247 173.521759 0.835 173.52388 0.936 173.530136 0.695 177.044907 0.857 178.02951 0.307 178.047562 1.567 178.05275 1.279 179.060608 1.843 180.032608 0.879 180.055969 0.322 181.016525 3.851 182.071518 0.475 183.079346 0.322 185.070877 0.309 189.021576 8.254 190.016861 0.474 190.029373 0.868 191.024429 0.259 193.063751 0.334 194.071503 2.837 195.055511 0.992 195.079315 1.417 196.087128 0.779 202.02951 1.593 203.037292 6.159 204.032578 0.739 204.055954 1.4 205.063751 2.454 206.071564 8.818 207.079483 0.627 213.021759 3.743 214.016861 0.288 215.03743 2.804 216.032684 1.582 217.040512 4.405 221.08255 3.36 222.0905 2.853 223.09819 4.092 228.032486 0.307 229.040497 0.267 230.048325 12.571 239.024811 0.362 240.032654 14.954 241.040588 3.074 242.035889 0.598 242.048294 0.815 254.090317 3.628 255.043594 0.769 256.051392 0.926 257.043365 0.416 257.046783 0.45 257.052917 0.728 257.059143 71.414001 257.075012 0.532 258.043152 0.513 258.066956 57.405998 266.089752 1.742 271.075104 0.597 418.104675 25.202999 END IONS BEGIN IONS TITLE=CCMSLIB00010143789 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143789 SCANS=14065 67.041588 2.417 80.049667 1.227 94.052582 26.940001 95.060432 3.715 107.060364 21.789 110.040085 11.524 133.026001 2.82 138.034683 1.141 140.030701 7.485 160.037033 56.014 164.013916 1.543 165.021591 100.0 173.521652 1.624 173.530136 1.351 178.047562 3.046 180.032852 1.278 206.071411 3.877 222.091324 1.371 223.09819 7.333 240.032516 1.425 241.040756 4.323 242.048187 1.585 254.090317 7.052 257.059082 72.649002 258.067047 70.845001 266.089752 3.387 271.075104 1.161 418.104675 48.993999 END IONS BEGIN IONS TITLE=CCMSLIB00010143790 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143790 SCANS=14066 67.041588 2.417 80.049667 1.227 94.052551 26.940001 95.060402 3.715 107.060356 13.98 110.040062 11.524 133.026001 2.82 138.034683 1.141 140.030716 7.485 160.037003 56.014 164.013916 1.543 165.021545 100.0 173.521652 1.624 178.047562 3.046 180.032745 1.278 206.071655 3.877 222.091324 1.371 223.098175 7.333 240.032516 1.425 241.040451 4.323 242.047989 1.585 254.089951 1.902 257.059021 72.649002 258.067017 11.28 END IONS BEGIN IONS TITLE=CCMSLIB00010143791 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143791 SCANS=14067 107.059761 3.858 165.020737 5.747 173.529922 2.613 258.066284 12.982 266.088928 2.832 418.104767 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143792 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143792 SCANS=14068 94.05262 29.533001 95.060463 4.471 107.060425 28.941 110.040176 2.854 140.030655 2.55 160.037079 74.296997 165.021683 100.0 173.53035 1.795 180.032974 1.374 206.070602 1.577 223.098236 4.574 241.041229 3.834 242.048416 1.718 254.090424 9.367 257.059143 71.295998 258.067108 94.098999 266.090088 4.499 271.075104 1.543 418.103333 4.18 END IONS BEGIN IONS TITLE=CCMSLIB00010143793 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143793 SCANS=14069 67.041588 2.417 80.049667 1.227 94.052544 26.940001 95.060318 3.715 107.060326 13.98 110.040039 11.524 133.026001 2.82 138.034683 1.141 140.030701 7.485 160.036957 56.014 164.013916 1.543 165.021484 100.0 173.521652 1.624 178.047562 3.046 180.032745 1.278 206.071487 3.877 222.091324 1.371 223.097977 7.333 240.032516 1.425 241.040237 4.323 242.047989 1.585 254.089951 1.902 257.058899 72.649002 258.066803 11.28 END IONS BEGIN IONS TITLE=CCMSLIB00010143794 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143794 SCANS=14070 107.059761 3.858 165.020737 5.747 173.528992 2.36 258.066315 12.982 266.088928 2.832 418.104401 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143795 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143795 SCANS=14071 94.052605 29.533001 95.060463 4.471 107.06041 28.941 110.040176 2.854 140.030655 2.55 160.037064 74.296997 165.021667 100.0 173.531097 1.409 180.032974 1.374 206.070602 1.577 223.098343 4.574 241.041229 3.834 242.048416 1.718 254.090302 9.367 257.059113 71.295998 258.067078 94.098999 266.090088 4.499 271.075104 1.543 418.103333 4.18 END IONS BEGIN IONS TITLE=CCMSLIB00010143796 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143796 SCANS=14072 42.033894 1.352 52.0182 1.393 54.033855 1.338 55.029102 2.409 65.013443 5.802 66.033867 1.018 67.029068 3.098 68.013092 2.265 79.029068 1.052 81.044701 3.927 82.039993 2.247 93.008331 2.024 94.040016 0.969 95.024025 1.338 108.055595 5.064 109.039612 1.548 110.034828 1.446 121.039627 4.175 121.050896 1.141 122.034836 2.902 135.066757 0.959 136.050598 6.989 137.045883 3.931 138.029831 3.462 149.705917 1.485 149.713562 3.087 149.715286 8.629 149.718231 1.939 149.720261 2.097 149.722351 2.085 149.728378 1.424 150.024231 2.641 163.061478 63.775002 168.068253 1.161 173.519424 3.392 173.523834 3.87 173.526321 3.86 173.530045 3.083 216.035126 3.06 242.038422 2.394 244.053955 3.094 255.045822 2.238 256.054443 4.023 257.061523 7.066 270.069794 4.233 271.076172 4.855 283.066315 10.632 283.079315 2.076 284.073547 19.885 285.080292 3.65 288.080536 2.852 297.080688 6.969 298.089203 6.195 301.087646 4.337 311.09613 2.279 329.107147 9.369 341.106995 11.098 342.06662 1.935 342.114563 100.0 392.129791 6.282 491.160828 12.215 509.171753 32.731998 END IONS BEGIN IONS TITLE=CCMSLIB00010143797 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143797 SCANS=14073 150.024231 3.883 163.061279 32.974998 173.519424 4.988 173.521881 4.986 173.526077 5.676 173.530045 4.534 216.035126 4.5 242.038422 3.52 244.053955 4.55 255.045822 3.291 256.054443 5.917 257.061523 10.391 270.069794 6.225 271.076172 7.14 283.066315 15.635 283.079315 3.053 284.073547 29.242001 285.080292 5.367 288.080536 4.194 297.080688 10.249 298.089203 9.111 301.087646 6.378 311.09613 3.351 329.107147 13.777 341.107513 12.627 342.06662 2.846 342.114807 100.0 392.129791 9.238 491.160828 17.962999 509.171753 48.134998 END IONS BEGIN IONS TITLE=CCMSLIB00010143798 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143798 SCANS=14074 150.024231 4.963 163.061264 26.219 173.519424 6.376 216.035126 5.752 242.038422 4.499 244.053955 5.815 255.045822 4.207 256.054535 7.562 257.061523 13.281 270.069794 7.957 271.076172 9.126 283.066315 19.983999 284.073547 37.375 285.080292 6.86 288.080536 5.36 297.080536 13.099 298.089203 11.645 301.087646 8.152 311.09613 4.283 329.106842 17.608999 342.06662 3.637 342.114777 100.0 392.129486 11.807 END IONS BEGIN IONS TITLE=CCMSLIB00010143799 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143799 SCANS=14075 173.526077 11.791 173.530502 9.42 491.1586 12.911 509.171753 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143800 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143800 SCANS=14076 163.061279 32.974998 173.521881 4.986 173.52951 4.007 256.05423 2.981 270.069824 3.674 283.079315 3.053 284.073517 6.527 297.081024 5.084 329.107513 10.46 341.107513 12.627 342.114807 100.0 392.130707 3.144 491.161621 17.962999 END IONS BEGIN IONS TITLE=CCMSLIB00010143801 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143801 SCANS=14077 150.024231 4.963 163.061157 26.219 173.520325 6.376 216.035126 5.752 242.038422 4.499 244.053955 5.815 255.045822 4.207 256.054535 7.562 257.061523 13.281 270.069794 7.957 271.076172 9.126 283.066193 19.983999 284.073425 37.375 285.080292 6.86 288.080536 5.36 297.080566 13.099 298.088593 11.645 301.087646 8.152 311.09613 4.283 329.106476 17.608999 342.06662 3.637 342.114471 100.0 392.129486 11.807 END IONS BEGIN IONS TITLE=CCMSLIB00010143802 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143802 SCANS=14078 173.526077 11.791 491.1586 12.911 509.171265 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143803 PEPMASS=509.171 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=MCE-DRUG NAME=CUDC-907 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c(sc(CN(C)c4ncc(C(=O)NO)cn4)c3)c(N3CCOCC3)n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143803 SCANS=14079 163.061218 32.974998 173.521881 4.986 256.05423 2.981 270.069824 3.674 283.079315 3.053 284.073517 6.527 297.081024 5.084 329.107697 10.46 341.107422 12.627 342.114624 100.0 392.130707 3.144 491.161469 17.962999 END IONS BEGIN IONS TITLE=CCMSLIB00010143809 PEPMASS=343.124 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=MCE-DRUG NAME="Lactose, anhydrous" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143809 SCANS=14085 41.038654 7.918 43.017891 10.009 43.054317 0.665 45.033535 17.195999 50.01519 0.647 51.022991 2.652 53.038597 5.154 55.017864 8.165 57.033482 9.471 59.049145 1.242 61.028358 70.012001 61.031979 1.578 67.017845 1.023 69.03344 18.035999 71.012733 0.67 71.049126 2.045 73.028343 23.440001 81.033424 4.719 83.012726 1.265 85.028343 72.400002 85.030731 1.304 85.034164 0.78 87.043999 1.604 91.038902 36.796001 97.028397 100.0 97.031242 1.387 99.044037 4.446 101.023247 1.142 103.038872 4.651 109.028397 8.53 115.038986 2.497 117.054588 1.078 127.038948 36.764 145.049622 78.338997 149.715973 1.148 163.060303 89.911003 173.521271 0.326 173.52446 0.947 325.11441 1.299 END IONS BEGIN IONS TITLE=CCMSLIB00010143810 PEPMASS=343.124 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=MCE-DRUG NAME="Lactose, anhydrous" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143810 SCANS=14086 41.038597 0.892 43.017818 10.505 45.033466 12.244 53.038513 2.893 55.017796 2.487 57.033409 9.825 61.028286 77.867996 61.031979 1.755 69.033348 17.316999 71.049095 2.228 73.028275 26.07 81.033318 5.249 85.028236 72.737 85.034164 0.868 87.043922 1.66 91.038841 40.924999 97.028297 24.549 99.043961 3.012 101.023155 1.27 103.038872 5.173 109.028297 3.462 115.038956 2.777 117.054588 1.199 127.03894 40.889 145.049637 87.129997 163.060303 100.0 173.524292 1.053 325.11441 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010143811 PEPMASS=343.124 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=MCE-DRUG NAME="Lactose, anhydrous" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143811 SCANS=14087 41.038597 1.145 43.017818 13.491 45.033466 15.724 53.038513 3.715 55.017796 3.194 57.033401 12.618 61.028294 100.0 61.031979 2.254 61.033768 1.759 69.033348 22.239 71.049042 2.861 73.028275 33.48 81.033318 6.741 85.028259 93.411003 85.034248 1.115 87.043922 2.131 91.038872 23.648001 97.028313 27.177999 99.043991 3.868 101.023155 1.631 109.028374 4.446 115.039062 1.288 127.038971 6.36 145.049744 1.288 173.524673 1.327 END IONS BEGIN IONS TITLE=CCMSLIB00010143812 PEPMASS=343.124 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=MCE-DRUG NAME="Lactose, anhydrous" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143812 SCANS=14088 57.033516 0.918 61.028252 6.256 69.033386 0.772 71.049225 0.808 73.028336 2.019 85.028221 46.054001 85.034058 0.725 91.038841 26.215 97.028275 19.681 99.04393 1.718 103.038879 5.173 109.028236 1.697 115.038963 2.491 117.054474 1.199 127.038925 39.234001 145.049622 87.129997 163.060303 100.0 173.523209 1.053 325.11441 1.445 END IONS BEGIN IONS TITLE=CCMSLIB00010143813 PEPMASS=343.124 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=MCE-DRUG NAME="Lactose, anhydrous" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-JVCRWLNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143813 SCANS=14089 57.033398 1.539 61.028263 15.997 69.033318 1.893 71.04911 1.471 73.028252 4.629 85.028221 79.422997 91.038834 51.786999 97.028297 31.065001 99.043953 3.003 103.038857 5.192 109.028236 2.759 115.03891 3.514 117.054726 1.27 127.038948 51.742001 145.049637 100.0 163.060318 84.107002 173.524994 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010143816 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143816 SCANS=14092 41.038673 4.211 42.03392 0.404 44.049553 3.183 50.015198 0.511 51.022987 3.112 53.038631 2.443 55.054272 1.726 56.013172 0.616 56.049538 0.671 57.069893 40.353001 61.039661 0.591 63.022938 1.16 65.038574 26.906 66.033836 0.703 68.049194 1.987 71.048973 12.525 72.08078 12.946 74.015106 0.435 74.096458 2.301 75.022942 1.265 76.030731 0.839 77.038582 3.37 78.046394 2.302 79.054199 0.756 80.049438 7.103 84.080727 4.141 85.03965 0.616 86.023643 0.936 86.096405 47.084999 91.054222 38.284 92.0494 41.032001 92.055794 0.831 95.049156 3.84 96.080765 0.845 97.039558 1.336 98.096397 1.413 100.111916 1.963 102.04641 3.492 103.054222 1.886 105.044792 0.704 105.069878 2.94 108.044312 48.451 110.059937 9.437 113.107307 0.933 115.054291 1.961 116.062111 1.473 117.069962 1.628 119.049179 0.398 120.055504 1.762 120.080727 13.697 126.04641 2.051 127.05426 5.247 128.049545 5.146 128.062088 51.106998 128.067566 0.427 129.069901 100.0 129.072037 1.078 129.075592 0.596 130.065262 0.755 131.073166 0.974 131.085556 32.223 134.096344 1.358 141.102386 0.548 142.086334 0.656 144.08078 2.982 145.064865 7.799 146.060043 5.994 146.096481 8.835 149.714157 2.562 149.715836 3.266 153.102341 0.701 155.06041 4.372 156.011429 47.926998 164.070389 1.069 172.075836 8.787 173.517639 1.41 173.522842 1.81 173.525742 1.587 173.529388 1.447 189.102402 34.411999 200.14357 5.068 202.159256 23.351999 208.097153 7.799 234.111801 0.926 241.073227 0.675 241.100952 13.66 245.165207 89.161003 261.160095 9.981 263.17572 5.053 278.139557 2.573 374.193359 0.611 392.200409 2.202 418.180267 10.155 506.231873 1.403 END IONS BEGIN IONS TITLE=CCMSLIB00010143817 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143817 SCANS=14093 57.069698 6.914 65.038383 7.964 68.049194 2.228 71.048973 14.048 72.080605 1.409 80.049126 1.566 84.080544 1.27 86.09623 9.439 91.054031 6.649 92.04924 46.02 92.055794 0.932 97.039413 1.041 100.111916 2.202 103.054214 1.362 108.044205 54.341 110.05986 10.584 113.107307 1.046 117.07003 1.053 120.055504 1.977 120.080696 15.362 128.061859 1.645 129.069794 27.382999 131.085449 4.3 134.096344 1.523 144.080704 1.438 146.060028 6.723 146.096558 4.717 156.011414 49.382 164.070389 1.199 173.517639 1.582 173.522247 2.03 173.529388 1.623 189.102554 5.391 200.143524 1.336 202.159332 9.733 208.097153 8.747 234.111801 1.038 241.073227 0.758 241.100967 15.321 245.165253 100.0 261.160156 11.195 263.17572 5.668 278.139557 2.886 374.193359 0.685 392.200409 2.47 418.180359 11.39 506.231873 1.574 END IONS BEGIN IONS TITLE=CCMSLIB00010143818 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143818 SCANS=14094 57.069698 12.723 65.038383 14.655 68.049194 4.101 71.04892 25.851 72.080482 2.593 80.049126 2.883 84.080544 2.337 86.096184 17.370001 91.054031 12.236 92.04924 84.688004 92.055794 1.715 97.039413 1.916 100.111809 4.052 103.054214 2.507 108.044197 100.0 110.05986 19.476999 117.07003 1.939 120.055504 3.637 120.080658 28.27 128.061859 3.028 129.069778 50.391998 131.085495 7.914 134.096344 2.802 144.080704 2.646 146.060028 12.372 146.096588 8.681 156.011414 62.172001 164.070389 2.206 173.517822 2.911 189.102646 2.502 202.159317 7.492 208.097519 2.186 END IONS BEGIN IONS TITLE=CCMSLIB00010143819 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143819 SCANS=14095 71.049156 1.588 120.081276 1.022 146.096405 1.445 156.011597 20.65 173.516418 1.364 173.522247 2.188 189.102692 2.187 200.143051 0.82 202.159836 3.307 208.097382 4.994 241.073227 0.816 241.101288 13.374 245.165527 100.0 261.160431 10.036 263.176178 4.333 278.139465 3.11 374.193359 0.738 392.20105 2.439 418.180603 12.274 506.231873 1.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143820 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143820 SCANS=14096 71.049103 3.867 72.080788 0.99 86.096413 2.394 100.112106 1.268 108.044479 1.116 113.107307 1.046 120.080681 2.548 129.07016 1.969 131.085266 1.166 146.096573 2.676 156.011337 49.382 173.518478 1.497 173.529388 1.623 189.102478 5.391 200.143784 1.336 202.159164 9.733 208.096985 8.747 234.111801 1.038 241.100693 15.321 245.164993 100.0 261.159912 11.195 263.175385 5.668 278.139709 1.94 392.199799 2.47 418.179688 4.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143821 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143821 SCANS=14097 57.069683 12.723 65.038353 14.655 68.049194 4.101 71.048904 25.851 72.080482 2.593 80.049126 2.883 84.080544 2.337 86.096153 17.370001 91.053978 12.236 92.049217 84.688004 92.055794 1.715 97.039413 1.916 100.111809 4.052 103.054214 2.507 108.044174 100.0 110.059853 19.476999 117.07003 1.939 120.055504 3.637 120.080643 28.27 128.061859 3.028 129.069763 50.391998 131.085526 7.914 134.096344 2.802 144.080704 2.646 146.060059 12.372 146.096481 8.681 156.011383 62.172001 164.070389 2.206 173.517166 1.81 189.102646 2.502 202.159348 7.492 208.097519 2.186 END IONS BEGIN IONS TITLE=CCMSLIB00010143822 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143822 SCANS=14098 71.049156 1.588 120.081276 1.022 146.096405 1.445 156.011658 20.65 173.522247 2.188 189.102692 2.187 200.143051 0.82 202.159958 3.307 208.097473 4.994 241.073227 0.816 241.101334 13.374 245.165573 100.0 261.160461 10.036 263.176178 4.333 278.139465 3.11 374.193359 0.738 392.20105 2.439 418.180481 12.274 506.231873 1.696 END IONS BEGIN IONS TITLE=CCMSLIB00010143823 PEPMASS=506.232 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=MCE-DRUG NAME=amprenavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 INCHIAUX=YMARZQAQMVYCKC-OEMFJLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143823 SCANS=14099 71.049103 3.867 72.080788 0.99 86.096413 2.394 100.112106 1.268 108.044479 1.116 113.107307 1.046 120.080681 2.548 129.07016 1.969 131.085266 1.166 146.096573 2.676 156.011353 49.382 173.529388 1.623 189.102386 5.391 200.143784 1.336 202.159164 9.733 208.097031 8.747 234.111801 1.038 241.100632 15.321 245.164902 100.0 261.159851 11.195 263.175415 5.668 278.139709 1.94 392.199799 2.47 418.179016 4.592 END IONS BEGIN IONS TITLE=CCMSLIB00010143824 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143824 SCANS=14100 42.033848 0.362 43.041714 0.125 44.049526 8.341 44.979397 2.638 45.987232 0.245 46.995037 0.132 47.990284 1.483 54.033848 1.858 55.017876 0.083 55.041664 0.69 56.049465 2.51 58.994999 1.628 59.060219 3.153 59.990234 2.301 61.01062 10.495 62.005871 2.876 70.994965 0.232 74.023476 0.105 75.026253 0.07 85.075851 0.254 86.005875 0.139 88.012794 0.096 88.017258 0.195 88.0214 100.0 88.024178 1.253 88.027161 1.051 88.031219 1.076 88.033913 0.702 88.037613 0.279 89.005486 5.105 90.03714 0.394 116.052795 0.095 117.036789 4.037 119.063728 0.288 134.003036 0.289 134.026901 53.771999 134.03302 0.162 134.035995 0.969 134.045349 0.449 134.05072 0.395 134.05777 0.178 134.9561 0.178 149.700821 0.064 149.707581 0.139 149.713181 0.067 149.715942 0.23 149.722183 0.17 149.729095 0.101 150.950592 0.177 173.524292 0.131 175.090118 3.714 220.111923 11.876 END IONS BEGIN IONS TITLE=CCMSLIB00010143825 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143825 SCANS=14101 42.033749 0.281 44.049423 0.818 44.979324 0.164 56.049347 0.699 59.060207 4.25 61.010502 1.692 62.005722 0.307 74.023476 0.141 85.075851 0.342 88.021309 100.0 88.027069 1.417 88.031143 1.451 88.033913 0.947 88.037613 0.376 89.005341 1.705 90.037025 0.332 117.036819 1.032 119.063759 0.388 134.003036 0.389 134.026855 72.494003 134.035995 1.306 134.045349 0.606 134.05072 0.533 134.05777 0.24 134.9561 0.24 150.950592 0.239 173.523834 0.177 175.090134 5.008 220.111923 16.011 END IONS BEGIN IONS TITLE=CCMSLIB00010143826 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143826 SCANS=14102 42.033749 0.281 44.049423 0.818 44.979324 0.164 56.049347 0.699 59.06023 0.893 61.010502 1.692 62.005722 0.307 74.023476 0.141 85.075951 0.336 88.021301 100.0 88.027077 1.417 88.031151 1.451 88.033913 0.947 88.037491 0.376 89.005356 1.705 90.037094 0.332 117.036934 0.372 134.026932 3.274 173.523972 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010143827 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143827 SCANS=14103 59.060211 3.936 85.075821 0.528 88.021309 59.296001 88.027054 0.751 88.03112 0.902 88.037949 0.217 89.005234 0.348 90.036949 0.419 117.036804 1.591 119.063675 0.496 134.003113 0.573 134.026871 100.0 134.03598 1.975 134.04538 0.786 134.050751 0.737 134.0578 0.37 134.9561 0.37 150.950668 0.368 173.523682 0.237 175.090164 4.404 220.112091 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010143828 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143828 SCANS=14104 59.060196 5.863 85.075783 0.425 88.021324 13.326 117.036743 0.419 119.063835 0.535 134.002975 0.537 134.026855 100.0 134.035995 1.801 134.045334 0.835 134.05069 0.735 134.057739 0.327 150.950531 0.329 175.090118 6.907 220.111908 22.086 END IONS BEGIN IONS TITLE=CCMSLIB00010143829 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143829 SCANS=14105 42.033749 0.281 44.049416 0.818 44.979324 0.164 56.049347 0.699 59.060215 0.893 61.01049 1.692 62.005722 0.307 74.023476 0.141 85.075951 0.336 88.021301 100.0 88.027077 1.417 88.031151 1.451 88.033913 0.947 88.037491 0.376 89.005363 1.705 90.037094 0.332 117.036934 0.372 134.026932 3.274 173.523972 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010143830 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143830 SCANS=14106 59.060207 3.936 85.075821 0.528 88.021301 59.296001 88.027054 0.751 88.03112 0.902 88.037949 0.217 89.005234 0.348 90.036949 0.419 117.036758 1.591 119.063675 0.496 134.003113 0.573 134.026855 100.0 134.03598 1.975 134.04538 0.786 134.050751 0.737 134.0578 0.37 134.956207 0.304 150.950729 0.215 173.523682 0.237 175.090149 4.404 220.11203 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010143831 PEPMASS=220.111 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=MCE-DRUG NAME=GW274150 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCSCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 INCHIAUX=MOLOJNHYNHBPCW-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143831 SCANS=14107 59.060215 5.863 85.075783 0.425 88.021347 13.326 117.036743 0.419 119.063835 0.535 134.002975 0.537 134.026886 100.0 134.035995 1.801 134.045334 0.835 134.05069 0.735 134.057739 0.327 175.090134 6.907 220.111954 22.086 END IONS BEGIN IONS TITLE=CCMSLIB00010143832 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143832 SCANS=14108 41.038643 0.546 42.033882 0.383 43.017899 1.2 43.054298 0.948 44.979404 5.829 46.995049 2.874 51.022968 1.732 53.038597 6.083 55.054222 0.405 57.987183 0.304 58.995007 4.898 62.005898 0.316 62.01506 0.143 63.022903 0.842 65.038551 6.738 67.054268 0.183 68.013031 3.456 68.04937 0.467 68.979309 0.513 69.044899 0.234 70.065041 5.058 71.04911 0.313 74.005806 7.002 75.02285 0.208 77.038544 5.942 79.054169 35.320999 79.056381 0.521 80.049545 0.135 82.065025 0.273 85.010628 0.508 86.005836 10.105 87.026253 13.551 89.038528 1.588 90.046364 4.615 91.054176 22.559 91.057457 0.163 94.065002 0.639 95.04911 7.218 96.00798 0.173 96.044189 0.921 98.060013 0.373 99.04377 0.354 101.038521 0.212 103.054169 2.122 104.049393 0.159 104.062035 0.35 105.044693 1.012 106.059631 0.181 106.065071 100.0 106.068367 0.853 106.071671 0.899 106.07798 0.713 106.081467 0.565 109.010651 0.147 109.075951 0.227 114.000771 27.742001 114.00544 0.227 114.027962 0.219 114.037148 30.58 114.040833 0.293 114.046661 0.332 114.054909 0.352 115.054192 0.641 117.057243 5.227 118.041283 2.293 118.055496 0.292 118.065063 22.429001 118.067139 0.151 118.075027 0.241 119.049088 3.578 120.08078 0.317 121.010551 2.26 122.060005 0.752 123.02623 0.288 128.049454 2.44 129.044708 0.537 130.065079 1.768 131.049164 0.27 131.073074 0.42 132.080673 0.849 135.026306 0.507 137.041962 1.487 137.070847 1.367 141.047958 0.246 142.032135 1.275 146.060028 5.69 147.026245 2.409 149.714127 0.364 149.715988 0.63 158.060181 0.22 159.067856 0.383 160.042709 22.164 162.03714 0.913 164.052887 10.518 165.065994 3.552 173.02951 0.754 173.515732 0.272 173.521912 0.303 173.524048 0.441 173.52771 0.394 173.531738 0.298 174.037735 0.653 174.055176 15.369 175.021469 0.252 188.062378 0.385 191.081635 1.02 192.04248 0.166 192.047928 17.353001 193.061081 1.188 200.106979 0.325 211.071777 2.303 215.048523 0.404 218.027603 0.766 259.090546 0.406 305.096588 0.573 333.09082 0.538 350.117157 2.473 END IONS BEGIN IONS TITLE=CCMSLIB00010143833 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143833 SCANS=14109 43.017864 0.537 53.038433 0.836 55.054157 0.416 58.994991 0.545 68.01284 1.08 68.049316 0.793 69.044899 0.398 70.064972 8.588 74.005676 3.916 79.054031 15.307 82.065025 0.464 86.005684 3.12 87.026093 2.717 91.054016 6.887 94.064919 1.004 96.044136 1.564 99.04377 0.601 103.054153 1.092 106.065018 100.0 106.072128 1.526 106.07798 1.21 106.081467 0.959 114.000702 14.271 114.027962 0.371 114.037025 17.221001 114.046661 0.564 114.054909 0.598 115.054176 0.407 117.057159 1.428 118.041214 0.993 118.055496 0.495 118.064957 16.346001 118.075027 0.408 119.048927 1.51 121.01049 3.836 122.059998 1.278 123.02623 0.489 130.065002 1.61 131.073181 0.394 132.080475 0.381 135.026337 0.861 137.041977 1.506 137.070816 2.321 141.047958 0.418 142.032181 0.542 146.060013 4.949 147.026215 2.961 158.060364 0.373 160.04274 28.219 162.03714 1.549 164.053024 4.247 165.066223 1.207 173.515732 0.462 173.523865 0.694 173.52771 0.668 173.531738 0.505 174.038498 0.555 174.055237 26.094 188.062378 0.654 191.081635 1.732 192.047989 29.462 193.061478 0.679 200.106979 0.552 211.071838 3.91 215.048523 0.686 218.027603 1.3 259.090546 0.689 305.096588 0.973 333.09082 0.914 350.117157 4.198 END IONS BEGIN IONS TITLE=CCMSLIB00010143834 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143834 SCANS=14110 43.017864 0.615 53.038433 0.957 55.054157 0.476 58.994991 0.625 68.01284 1.237 68.049316 0.909 69.044899 0.456 70.064911 9.836 74.005676 4.485 79.054008 17.531 82.065025 0.531 86.005684 3.573 87.026093 3.112 91.054016 7.887 94.064919 1.15 96.044083 1.792 99.04377 0.689 103.054153 1.251 106.064926 100.0 106.072273 1.552 106.078087 1.386 114.000679 16.344 114.027962 0.425 114.037025 19.723 114.046661 0.646 115.054176 0.466 117.057159 1.636 118.041214 1.137 118.055496 0.567 118.064957 18.721001 118.075027 0.468 119.048927 1.729 121.01049 4.394 122.059998 1.463 123.02623 0.56 130.065002 1.844 131.073181 0.451 132.080475 0.436 135.026337 0.986 137.041977 1.725 137.070816 2.658 141.047958 0.479 142.032181 0.621 146.059998 5.668 147.026215 3.391 158.060364 0.428 160.042648 5.073 162.03714 1.774 164.052917 2.944 165.066223 1.382 173.515732 0.529 173.523514 0.792 173.531738 0.579 174.038498 0.635 174.055344 1.561 END IONS BEGIN IONS TITLE=CCMSLIB00010143835 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143835 SCANS=14111 70.065071 2.883 106.065063 100.0 106.071907 1.204 114.000748 1.16 160.042725 31.926001 164.05304 1.565 173.524216 0.8 173.52771 0.771 174.055206 29.1 191.081604 1.998 192.047928 32.272999 200.107407 0.625 211.071747 4.315 218.027634 1.221 305.095856 1.122 333.09082 1.054 350.117218 4.841 END IONS BEGIN IONS TITLE=CCMSLIB00010143836 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143836 SCANS=14112 70.065025 4.196 79.054611 0.551 96.044258 0.75 106.065048 100.0 106.072144 1.526 106.07785 1.058 106.081467 0.959 114.000793 2.817 114.03714 0.885 114.054909 0.598 146.060165 0.706 160.04277 28.219 164.05307 4.247 165.066238 0.657 174.055267 26.094 188.062378 0.654 191.081665 0.705 192.048065 29.462 193.061478 0.679 200.106567 0.552 211.071945 3.91 215.048523 0.686 218.027573 1.3 259.090546 0.689 305.097565 0.724 350.11673 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010143837 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143837 SCANS=14113 43.017853 0.604 53.038433 0.957 55.054157 0.476 58.995033 0.625 68.012825 1.237 68.049286 0.909 69.044899 0.456 70.064903 9.836 74.005646 4.485 79.054008 17.531 82.065025 0.531 86.005684 3.573 87.026093 3.112 91.053993 7.887 94.064857 1.15 96.044067 1.792 99.04377 0.689 103.054085 1.251 106.064919 100.0 106.072121 1.552 106.078087 1.386 114.000671 16.344 114.027962 0.425 114.03701 19.723 114.046661 0.646 115.054176 0.466 117.057175 1.636 118.041237 1.137 118.055496 0.567 118.064949 18.721001 118.075027 0.468 119.048866 1.729 121.010551 4.394 122.060013 1.463 123.02623 0.56 130.064972 1.844 131.073181 0.451 132.080475 0.436 135.026443 0.986 137.041901 1.725 137.070816 2.658 141.047958 0.479 142.03241 0.479 146.059982 5.668 147.026215 3.391 158.060364 0.428 160.042664 5.073 162.036972 1.774 164.052948 2.944 165.066193 1.382 173.515732 0.529 173.531738 0.579 174.038498 0.635 174.055374 1.561 END IONS BEGIN IONS TITLE=CCMSLIB00010143838 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143838 SCANS=14114 70.065178 2.883 106.065208 100.0 114.000877 1.16 160.042816 31.926001 164.053253 1.565 173.52771 0.771 174.055267 29.1 191.081909 1.998 192.047989 32.272999 200.107407 0.625 211.071701 4.315 218.027679 1.221 305.096039 1.122 333.090515 1.054 350.117096 4.841 END IONS BEGIN IONS TITLE=CCMSLIB00010143839 PEPMASS=350.117 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=MCE-DRUG NAME=69-53-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143839 SCANS=14115 70.064911 4.196 96.044014 0.715 106.064911 100.0 106.072144 1.526 106.07785 1.058 106.081467 0.959 114.000694 2.817 114.03701 0.885 114.054909 0.598 146.060104 0.706 160.042633 28.219 164.052933 4.247 165.066132 0.657 174.055145 26.094 188.062378 0.654 191.081665 0.705 192.047913 29.462 193.061478 0.679 200.106567 0.552 211.071884 3.91 215.048523 0.686 218.027542 1.3 259.090546 0.689 305.097168 0.693 350.117493 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010143840 PEPMASS=441.167 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=MCE-DRUG NAME=Prednisolone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JDOZJEUDSLGTLU-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143840 SCANS=14116 43.017914 3.078 65.038521 3.975 77.038506 7.285 78.046303 3.113 79.0541 5.678 91.054108 20.742001 93.069893 5.51 95.049042 7.238 98.983864 12.545 102.046448 2.794 103.054176 5.942 104.061974 5.74 105.069763 13.033 107.049004 7.961 115.054138 7.535 117.06987 6.26 119.085411 13.482 121.064621 36.745998 126.046181 4.868 128.062012 3.494 129.069855 2.555 131.049103 12.388 132.056931 15.406 135.080078 5.76 139.054291 3.347 143.085526 2.672 145.064865 9.473 145.101288 7.249 147.080353 100.0 149.70195 2.704 149.710144 5.386 149.71402 13.868 149.716721 16.532 149.72464 5.371 150.046295 9.798 151.054092 3.342 152.061935 26.816 158.073059 6.382 159.08046 7.165 161.0961 10.109 165.091263 7.275 171.080536 28.974001 173.096283 12.531 173.520523 7.929 173.523773 9.571 173.526581 4.003 173.531387 6.326 195.080215 3.492 197.096191 8.321 208.089035 5.587 209.096313 8.638 210.103409 6.125 211.111938 2.939 222.104309 7.722 223.112183 10.516 224.120071 6.492 232.088562 3.283 237.09108 2.669 237.12767 37.493999 239.085617 3.131 239.143433 17.266001 242.072617 3.821 245.096207 5.882 247.112106 3.101 258.103973 4.005 259.111908 6.603 263.142792 6.5 265.158997 16.952 273.127686 4.157 274.135681 7.522 279.175232 14.615 289.159332 24.221001 307.169647 43.331001 325.180206 21.193001 423.15741 8.185 END IONS BEGIN IONS TITLE=CCMSLIB00010143841 PEPMASS=441.167 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=MCE-DRUG NAME=Prednisolone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JDOZJEUDSLGTLU-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143841 SCANS=14117 79.054077 7.649 91.054001 15.719 93.069962 7.422 98.983864 16.899 105.069725 17.556 117.069969 8.432 119.08535 17.709999 121.064575 49.499001 135.079941 7.759 145.064926 12.76 145.101288 9.765 147.080383 100.0 158.073059 8.597 159.08046 9.652 161.096069 13.617 165.091263 9.8 171.080566 39.028999 173.096313 16.879999 173.520523 10.681 173.531387 8.522 197.096313 11.209 208.089417 7.526 209.096481 11.636 210.103409 8.251 222.10434 10.402 223.112381 14.166 224.120071 8.744 237.127869 27.129999 239.143478 23.257999 263.143005 8.755 265.159088 22.834999 279.175232 19.686001 289.159576 32.626999 307.170197 57.523998 325.180237 28.548 423.15741 11.025 END IONS BEGIN IONS TITLE=CCMSLIB00010143842 PEPMASS=441.167 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=MCE-DRUG NAME=Prednisolone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JDOZJEUDSLGTLU-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143842 SCANS=14118 79.054077 7.649 91.054001 15.719 93.069962 7.422 98.983864 16.899 105.069725 17.556 117.069969 8.432 119.08535 17.709999 121.064598 49.499001 135.079941 7.759 145.064926 12.76 145.101288 9.765 147.080383 100.0 158.073059 8.597 159.08046 9.652 161.095642 9.146 171.080673 39.028999 173.096039 16.879999 173.520523 10.681 197.096313 11.209 208.089417 7.526 209.096481 11.636 210.103409 8.251 222.10434 10.402 223.112198 14.166 224.120071 8.744 237.128021 8.783 239.143265 10.158 END IONS BEGIN IONS TITLE=CCMSLIB00010143843 PEPMASS=441.167 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=MCE-DRUG NAME=Prednisolone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JDOZJEUDSLGTLU-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143843 SCANS=14119 147.080322 93.436996 161.096085 23.672001 171.080231 25.815001 173.096832 15.752 173.531387 14.815 223.112854 20.434999 237.127731 34.824001 239.143784 18.759001 265.159027 32.280998 279.174927 29.106001 289.159546 56.217999 307.170288 100.0 325.180206 49.626999 423.15741 19.166 END IONS BEGIN IONS TITLE=CCMSLIB00010143844 PEPMASS=441.167 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=MCE-DRUG NAME=Prednisolone phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JDOZJEUDSLGTLU-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143844 SCANS=14120 121.064461 11.073 147.080414 100.0 161.09642 13.537 165.091263 12.194 171.080627 21.240999 173.096329 16.492001 223.112137 14.814 237.127914 33.759998 239.143433 28.941999 263.143005 10.895 265.159119 28.416 279.175507 24.497999 289.159607 40.601002 307.170074 56.780998 325.180298 20.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010143845 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143845 SCANS=14121 51.022968 6.522 55.054237 6.842 56.049511 1.898 57.069965 1.478 70.065025 31.943001 71.048859 3.505 71.072922 3.023 77.038559 10.551 86.096237 100.0 91.05423 4.948 93.069878 3.064 95.049126 12.496 97.075989 1.438 103.054199 27.183001 105.04464 2.187 112.08683 12.424 114.091347 14.99 120.080711 43.801998 142.08609 8.326 149.713226 1.396 149.715729 8.64 149.718033 2.041 152.081818 2.646 154.097504 5.102 167.093124 2.85 169.108459 16.386 173.515915 3.004 173.524033 6.594 197.103455 5.414 198.123703 3.27 239.150726 4.978 240.145813 11.808 312.131073 11.353 589.309509 5.799 END IONS BEGIN IONS TITLE=CCMSLIB00010143846 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143846 SCANS=14122 55.054188 4.301 70.064919 31.943001 71.048859 3.505 86.096214 100.0 112.086617 6.9 114.091293 11.088 120.080666 29.458 142.08609 8.326 154.097549 5.102 167.093124 2.85 169.108551 15.064 173.515915 3.004 173.524689 6.594 197.103592 5.414 198.123703 3.27 239.151093 2.952 240.146057 11.808 312.131714 11.353 589.309509 5.799 END IONS BEGIN IONS TITLE=CCMSLIB00010143847 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143847 SCANS=14123 55.054188 4.301 70.064919 31.943001 71.048859 3.505 86.096214 100.0 112.086617 6.9 114.091324 11.088 120.080627 29.458 154.097549 5.102 167.093124 2.85 169.108551 15.064 173.524689 6.594 197.103592 5.414 198.123703 3.27 240.146164 11.808 END IONS BEGIN IONS TITLE=CCMSLIB00010143849 PEPMASS=589.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cilengitide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 INCHIAUX=AMLYAMJWYAIXIA-VWNVYAMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143849 SCANS=14125 70.064926 18.495001 86.096214 100.0 112.086624 5.178 114.091248 8.072 120.080734 18.584999 142.08609 8.353 173.516617 2.868 239.151093 2.961 240.145905 8.239 312.131714 11.39 END IONS BEGIN IONS TITLE=CCMSLIB00010143850 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143850 SCANS=14126 43.017933 2.451 51.023003 1.245 52.018185 0.567 53.002277 1.308 53.038586 0.898 53.236725 1.611 53.240028 2.203 55.017895 3.929 55.054272 6.68 56.049503 0.853 57.033493 2.005 57.069885 1.226 59.049156 2.677 61.028385 1.62 64.01815 2.369 65.038551 1.097 67.05423 18.568001 69.069862 13.555 71.049133 7.793 73.064804 0.782 77.038727 0.902 79.029007 3.44 79.054214 43.131001 80.013008 0.606 80.049385 0.846 89.013359 2.799 93.044746 1.492 94.065086 1.506 95.049141 12.872 96.080864 1.151 97.039604 0.496 97.064743 6.313 103.028992 0.478 105.044739 2.163 106.03994 1.232 107.023933 1.054 107.047974 0.641 118.040215 2.519 119.06012 0.729 130.039886 11.631 134.034805 0.659 134.059067 0.56 135.066666 2.811 136.050781 3.96 139.054199 1.119 140.061935 0.817 144.019302 6.176 146.035126 5.154 147.066864 1.183 149.701233 0.804 149.713623 0.417 149.715881 1.467 149.718536 0.312 149.72876 0.809 157.050797 2.947 158.05899 1.413 158.072357 0.567 159.066879 2.68 161.045944 75.065002 162.029922 1.653 163.061722 7.069 164.045685 1.643 168.056 0.462 170.058914 0.69 170.072388 0.785 171.066864 14.904 172.074692 12.825 173.046417 0.844 173.082642 1.618 173.522293 1.116 173.525253 1.147 173.52858 0.935 173.531723 0.738 175.031479 1.315 175.061874 4.371 179.056717 47.0 180.040833 2.199 184.087479 1.428 185.045914 1.66 185.082718 1.673 187.061859 4.483 189.040924 0.736 191.05661 3.261 194.071304 0.771 196.074631 2.281 198.090927 0.836 199.061844 3.265 200.069855 1.873 201.077454 2.629 201.113907 1.043 203.022446 1.149 203.030685 0.734 203.056717 76.064003 209.083282 0.606 210.091202 0.681 211.061813 1.792 211.09845 8.169 213.077774 1.989 213.11409 8.044 215.056931 2.455 217.072678 6.374 222.0905 0.739 224.069946 5.486 227.092911 0.833 229.1091 3.955 231.021301 47.589001 231.088043 0.803 239.085922 0.283 239.093399 8.732 245.103958 0.622 257.10376 25.016001 257.13504 0.703 275.115417 1.567 313.108734 1.046 329.104065 4.608 341.104034 3.097 365.080597 4.061 389.08075 4.035 443.168671 0.681 461.137329 1.914 479.147797 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143851 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143851 SCANS=14127 43.017933 2.451 51.023003 1.245 53.002277 1.308 53.038586 0.898 53.236725 1.611 53.240028 2.203 55.017895 3.929 55.054272 6.68 56.049503 0.853 57.033493 2.005 57.069885 1.226 59.049156 2.677 61.028385 1.62 65.038551 1.097 67.05423 18.568001 69.069862 13.555 71.049133 7.793 73.064804 0.782 77.038788 0.902 79.054214 43.131001 80.049385 0.846 93.044746 1.492 94.065086 1.506 95.049141 12.872 96.080864 1.151 97.064743 6.313 105.044739 2.163 107.047974 0.641 118.040215 2.519 119.06012 0.729 134.059067 0.56 135.066666 2.811 136.050781 3.96 144.019455 5.678 146.035126 5.154 147.066864 1.183 149.701233 0.804 149.716537 0.552 149.72876 0.809 158.05899 1.413 158.072357 0.567 159.066879 2.68 161.046021 75.065002 162.030121 1.653 163.061737 7.069 164.045685 1.643 170.058914 0.69 170.072388 0.785 171.06691 14.904 172.074692 12.825 173.046417 0.844 173.082642 1.618 173.52858 0.935 173.531723 0.738 175.031769 1.315 175.061874 4.371 179.056747 47.0 180.040833 2.199 184.087479 1.428 185.046112 0.944 185.082718 1.673 187.061859 4.483 189.040924 0.736 191.05661 3.261 194.071304 0.771 196.074631 2.281 198.090927 0.836 199.061844 3.265 200.069855 1.873 201.077454 2.629 201.113907 1.043 203.022446 1.149 203.030685 0.734 203.056793 76.064003 209.083282 0.606 210.091202 0.681 211.061813 1.792 211.09845 8.169 213.077774 1.989 213.11409 8.044 215.056931 2.455 217.072678 6.374 222.0905 0.739 224.069946 5.486 227.092911 0.833 229.1091 3.955 231.021408 47.589001 231.088043 0.803 239.09343 8.732 245.103958 0.622 257.10379 25.016001 257.13504 0.703 275.115417 1.567 313.108734 1.046 329.104065 4.608 341.104034 3.097 365.080597 4.061 389.08075 4.035 443.168671 0.681 461.137329 1.914 479.147797 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143852 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143852 SCANS=14128 43.017933 3.222 51.023003 1.637 53.002277 1.72 53.038586 1.18 55.017895 5.165 55.054272 8.782 56.049503 1.122 57.033493 2.637 57.069885 1.612 59.049156 3.519 61.028385 2.13 65.038551 1.443 67.05423 24.410999 69.069862 17.820999 71.049133 10.245 73.064804 1.028 77.038788 1.186 79.054222 56.703999 80.049385 1.113 93.044746 1.961 94.065086 1.981 95.049141 16.923 96.080864 1.513 97.064819 8.299 105.044739 2.844 107.047974 0.843 118.040215 3.311 119.06012 0.958 134.059067 0.737 135.066666 3.696 136.050781 5.206 144.019455 7.465 146.035126 6.775 147.066864 1.556 149.701233 1.057 149.716537 0.725 149.72876 1.064 158.05899 1.858 158.072357 0.746 159.066879 3.523 161.046021 98.686996 162.030121 2.173 163.061737 9.294 164.045685 2.16 170.058914 0.907 170.072388 1.032 171.06691 19.594 172.074692 16.860001 173.046417 1.11 173.082642 2.128 175.031769 1.729 175.061874 5.747 179.056747 61.790001 180.040833 2.891 184.087479 1.878 185.046112 1.242 185.082718 2.2 187.061859 5.894 189.040924 0.967 191.05661 4.288 194.071304 1.014 196.074631 2.999 198.090927 1.099 199.061844 4.292 200.069855 2.462 201.077454 3.457 201.113907 1.371 203.022446 1.51 203.030685 0.964 203.056793 100.0 209.083282 0.797 210.091202 0.896 211.061813 2.356 211.09845 10.739 213.077774 2.615 213.11409 10.575 215.056931 3.227 217.072678 8.38 222.0905 0.971 224.069946 7.213 227.092911 1.096 229.1091 5.2 231.021408 62.564999 231.088043 1.056 239.09343 11.48 245.103958 0.818 257.10379 32.888 257.13504 0.925 275.115417 2.06 313.108734 1.375 329.104065 6.058 341.104034 4.072 365.080902 5.339 389.08075 5.305 443.168671 0.896 461.137329 2.516 479.149017 3.728 END IONS BEGIN IONS TITLE=CCMSLIB00010143853 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143853 SCANS=14129 53.236748 1.611 53.24004 2.203 173.531723 0.738 479.147919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143854 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143854 SCANS=14130 53.236702 1.777 53.240017 2.278 79.053757 1.232 97.064148 0.933 173.52858 1.129 365.07962 1.567 479.147614 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143855 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143855 SCANS=14131 43.017933 3.222 51.023003 1.637 53.002277 1.72 53.038586 1.18 55.017895 5.165 55.054272 8.782 56.049503 1.122 57.033493 2.637 57.069885 1.612 59.049156 3.519 61.028385 2.13 65.038551 1.443 67.05423 24.410999 69.069862 17.820999 71.049133 10.245 73.064804 1.028 77.038788 1.186 79.054237 56.703999 80.049385 1.113 93.044746 1.961 94.065086 1.981 95.049141 16.923 96.080864 1.513 97.064819 8.299 105.044739 2.844 107.047974 0.843 118.040215 3.311 119.06012 0.958 134.059067 0.737 135.066666 3.696 136.050781 5.206 144.019455 7.465 146.035126 6.775 147.066864 1.556 149.701233 1.057 149.716537 0.725 149.72876 1.064 158.05899 1.858 158.072357 0.746 159.066879 3.523 161.046036 98.686996 162.030121 2.173 163.061737 9.294 164.045685 2.16 170.058914 0.907 170.072388 1.032 171.06691 19.594 172.074692 16.860001 173.046417 1.11 173.082642 2.128 175.031769 1.729 175.061874 5.747 179.056747 61.790001 180.040833 2.891 184.087479 1.878 185.046112 1.242 185.082718 2.2 187.061859 5.894 189.040924 0.967 191.05661 4.288 194.071304 1.014 196.074631 2.999 198.090927 1.099 199.061844 4.292 200.069855 2.462 201.077454 3.457 201.113907 1.371 203.022446 1.51 203.030685 0.964 203.056808 100.0 209.083282 0.797 210.091202 0.896 211.061813 2.356 211.09845 10.739 213.077774 2.615 213.11409 10.575 215.056931 3.227 217.072678 8.38 222.0905 0.971 224.069946 7.213 227.092911 1.096 229.1091 5.2 231.021423 62.564999 231.088043 1.056 239.09343 11.48 245.103958 0.818 257.10379 32.888 257.13504 0.925 275.115417 2.06 313.108734 1.375 329.104065 6.058 341.104034 4.072 365.080902 5.339 389.08075 5.305 443.168671 0.896 461.137329 2.516 479.149017 3.728 END IONS BEGIN IONS TITLE=CCMSLIB00010143856 PEPMASS=479.148 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=MCE-DRUG NAME=ARQ 531 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2c1c(N[C@@H]1CC[C@@H](CO)OC1)ncn2 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1 INCHIAUX=JSFCZQSJQXFJDS-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143856 SCANS=14132 53.236702 1.777 53.240017 2.278 79.053757 1.232 97.064148 0.933 173.52858 1.129 365.07962 1.567 479.147583 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143857 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maraviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 INCHIAUX=GSNHKUDZZFZSJB-QYOOZWMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143857 SCANS=14133 43.24752 0.675 43.249561 0.734 44.049534 0.129 51.022961 0.51 53.038624 0.199 55.054237 3.438 62.015133 0.208 63.0229 3.361 65.038559 3.089 67.054138 0.233 70.037994 0.111 70.065056 1.196 74.040031 0.157 75.022873 0.38 77.038544 0.452 78.046432 0.103 79.054176 7.288 80.049377 0.394 81.069817 0.096 83.072914 0.139 87.022804 0.292 88.030663 0.146 89.038536 4.311 91.054214 13.437 95.049088 1.919 96.08062 0.408 99.06041 8.629 102.04641 0.116 105.044685 0.33 106.065025 68.482002 106.069305 0.236 106.072052 1.156 106.077919 0.712 106.081665 0.583 106.086693 0.273 110.096306 1.606 114.046791 0.102 115.054214 26.097 115.058266 0.248 116.062057 0.717 117.063454 0.153 117.069801 100.0 117.073616 0.875 117.077522 1.268 117.084953 0.917 117.089149 0.81 117.094994 0.319 122.096344 1.238 124.112 10.457 124.114265 0.1 134.096344 0.747 147.061615 0.622 149.709518 0.342 149.713501 0.414 149.716614 0.616 149.724609 0.198 173.517471 0.246 173.521332 0.101 173.523743 0.418 173.531433 0.281 188.10672 0.263 205.145004 1.92 226.159088 0.107 232.113419 0.241 247.191605 0.444 252.119537 1.451 260.144928 5.324 280.07843 0.304 280.132812 0.337 280.136475 0.269 280.151001 52.544998 280.165588 0.235 280.169037 0.38 280.187103 0.203 280.222778 0.359 389.240082 37.666 514.335144 5.232 END IONS BEGIN IONS TITLE=CCMSLIB00010143858 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maraviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 INCHIAUX=GSNHKUDZZFZSJB-QYOOZWMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143858 SCANS=14134 43.24752 0.675 43.249939 0.734 55.054134 0.538 67.054138 0.233 70.064995 0.748 79.054085 1.898 80.049377 0.394 91.054131 1.361 96.080528 0.408 99.060326 5.447 106.064972 68.482002 106.072052 1.156 106.077919 0.712 106.081665 0.583 106.086693 0.273 110.096275 1.606 115.054161 5.041 116.061974 0.24 117.069748 100.0 117.077873 1.268 117.084953 0.917 117.089149 0.81 117.094994 0.319 122.096321 1.238 124.111938 10.457 134.096313 0.747 147.061615 0.622 149.709518 0.342 149.712326 0.217 149.724609 0.198 173.517471 0.246 173.531433 0.281 188.10672 0.263 205.145004 1.92 232.113419 0.241 247.191605 0.444 252.119522 1.451 260.144958 5.324 280.07843 0.304 280.151123 44.368 280.187103 0.203 280.222778 0.359 389.240173 37.666 514.335144 5.232 END IONS BEGIN IONS TITLE=CCMSLIB00010143859 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maraviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 INCHIAUX=GSNHKUDZZFZSJB-QYOOZWMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143859 SCANS=14135 43.24749 1.791 43.249878 1.949 124.111725 3.182 149.709518 0.907 149.724609 0.525 280.151093 18.957001 280.187103 0.54 389.240326 100.0 514.335144 13.89 END IONS BEGIN IONS TITLE=CCMSLIB00010143860 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maraviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 INCHIAUX=GSNHKUDZZFZSJB-QYOOZWMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143860 SCANS=14136 55.054134 0.538 67.054138 0.233 70.064995 0.748 79.054085 1.898 80.049377 0.394 91.054131 1.361 96.080528 0.408 99.060326 5.447 106.064972 68.482002 106.072052 1.156 106.077919 0.712 106.081665 0.583 106.086693 0.273 110.096298 1.606 115.054161 5.041 116.061974 0.24 117.069748 100.0 117.077873 1.268 117.084953 0.917 117.089149 0.81 117.094994 0.319 122.096321 1.238 124.112 10.457 134.096313 0.747 147.061615 0.622 149.712326 0.217 173.531433 0.281 188.10672 0.263 205.145004 1.92 232.113419 0.241 247.191696 0.444 252.119522 1.451 260.144958 5.324 280.151367 29.832001 END IONS BEGIN IONS TITLE=CCMSLIB00010143861 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maraviroc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 INCHIAUX=GSNHKUDZZFZSJB-QYOOZWMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143861 SCANS=14137 43.247562 1.2 43.250046 0.936 106.064957 1.519 110.096222 1.434 117.069908 2.16 124.111877 13.772 173.517471 0.555 247.191406 0.434 260.144928 0.47 280.07843 0.684 280.15094 100.0 280.222778 0.808 389.23996 61.692001 514.334839 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010143862 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143862 SCANS=14138 41.038635 2.448 42.033878 0.309 43.029072 0.519 43.054279 2.388 44.049454 1.13 46.065144 39.160999 46.068012 0.806 53.038612 0.247 55.029015 0.527 56.0368 0.434 57.044781 0.128 68.049408 1.067 70.060188 0.352 70.065025 100.0 70.068619 1.819 70.071877 1.867 71.049088 14.834 71.060226 33.081001 71.064751 0.565 71.067184 0.574 72.08065 4.247 83.060349 0.129 85.076004 0.502 88.075706 1.298 88.086845 27.714001 88.092072 0.319 95.060349 0.389 97.075989 0.586 98.06002 0.199 101.094872 0.272 112.086929 4.015 113.071114 0.273 114.10257 0.875 115.086617 1.996 116.070587 25.745001 116.073166 0.157 116.075279 0.152 133.09729 1.034 141.065872 0.23 149.690109 0.13 149.697571 0.146 149.701309 0.208 149.705246 0.342 149.709167 0.497 149.713165 0.53 149.716034 0.763 149.721329 0.518 149.725311 0.433 149.729294 0.268 149.733109 0.168 149.736832 0.128 149.7444 0.149 158.092545 9.718 158.120987 0.279 158.12883 45.419998 158.136551 0.294 173.519821 0.356 179.954269 0.244 186.123749 0.244 203.091263 0.309 203.150528 62.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010143863 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143863 SCANS=14139 41.038509 0.602 42.033863 0.309 43.028999 0.519 43.05418 0.638 44.049412 1.13 46.065117 39.160999 46.068012 0.806 46.069901 0.391 55.028946 0.527 56.036743 0.434 68.049187 0.562 70.060188 0.352 70.064957 100.0 70.069099 1.819 70.071877 1.867 71.048943 3.972 71.060188 33.081001 71.064751 0.565 71.067184 0.574 72.08065 4.247 88.075867 0.379 88.086845 27.714001 88.092072 0.319 97.07589 0.353 101.094872 0.272 112.086967 1.39 113.071228 0.273 114.10257 0.366 115.086662 1.845 116.07061 25.745001 133.09729 1.034 158.09259 5.136 158.128922 18.9 173.519821 0.356 179.954269 0.244 186.123749 0.244 203.091263 0.309 203.150528 62.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010143864 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143864 SCANS=14140 41.038509 0.602 42.033863 0.309 43.028999 0.519 43.05418 0.638 44.049412 1.13 46.065022 32.334 46.067463 0.806 46.069813 0.391 55.028946 0.527 56.036743 0.434 68.049187 0.562 70.060188 0.352 70.06488 100.0 70.069206 1.819 70.071854 1.867 71.048927 3.972 71.060143 33.081001 71.064751 0.565 71.067184 0.574 72.080528 3.519 88.075722 0.266 88.086708 6.803 97.076012 0.278 101.094872 0.272 112.087021 0.283 116.070518 0.783 158.128891 1.316 END IONS BEGIN IONS TITLE=CCMSLIB00010143865 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143865 SCANS=14141 46.065166 76.901001 46.06884 1.053 70.065063 100.0 70.068977 1.36 70.071938 1.136 71.049065 1.161 71.060303 21.497999 72.080704 8.34 88.075966 0.745 88.086868 54.423 88.092285 0.535 97.075798 0.694 112.08699 2.729 113.071228 0.536 114.10247 0.615 115.086678 3.622 116.070618 50.556 133.097275 0.948 158.092606 6.747 158.128906 37.115002 203.150543 25.775999 END IONS BEGIN IONS TITLE=CCMSLIB00010143866 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143866 SCANS=14142 46.065159 44.252998 46.070057 0.359 70.065056 23.275999 70.068619 0.398 71.060326 4.565 72.080734 3.236 88.086861 34.493999 88.091896 0.511 112.086914 1.173 114.102654 0.586 115.086647 2.621 116.070595 36.655998 133.097305 1.658 158.09259 8.231 158.128922 22.500999 173.519821 0.57 179.954269 0.392 186.123749 0.39 203.091263 0.495 203.150528 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143867 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143867 SCANS=14143 41.038509 0.602 42.033863 0.309 43.028999 0.519 43.05418 0.638 44.049412 1.13 46.065022 32.334 46.067463 0.806 46.06871 0.695 46.069813 0.391 55.028946 0.527 56.036743 0.434 68.049187 0.562 70.060188 0.352 70.06488 100.0 70.069206 1.819 70.071854 1.867 70.073837 1.036 71.048927 3.972 71.060143 33.081001 71.064751 0.565 71.067184 0.574 72.080528 3.519 88.075722 0.266 88.086708 6.803 97.076012 0.278 101.094872 0.272 112.087021 0.283 116.070518 0.783 158.128891 1.316 END IONS BEGIN IONS TITLE=CCMSLIB00010143868 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143868 SCANS=14144 46.06517 76.901001 46.067322 1.002 46.06884 1.053 46.069824 0.671 70.065071 100.0 70.068977 1.36 70.071938 1.136 71.049065 1.161 71.06031 21.497999 72.080704 8.34 88.074883 0.707 88.075966 0.745 88.086868 54.423 88.092285 0.535 97.075798 0.694 112.08699 2.729 113.071228 0.536 114.10247 0.615 115.086678 3.622 116.070625 50.556 133.097275 0.948 158.092606 6.747 158.128922 37.115002 203.150558 25.775999 END IONS BEGIN IONS TITLE=CCMSLIB00010143869 PEPMASS=203.15 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=MCE-DRUG NAME="N,N-dimethylarginine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 INCHIAUX=YDGMGEXADBMOMJ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143869 SCANS=14145 46.065178 44.252998 46.067108 0.785 46.070057 0.359 70.065086 23.275999 70.068619 0.398 71.060341 4.565 72.080734 3.236 88.086884 34.493999 88.091896 0.511 112.086914 1.173 114.102654 0.586 115.086647 2.621 116.070625 36.655998 133.097305 1.658 158.092636 8.231 158.128937 22.500999 179.954269 0.392 186.123749 0.39 203.091263 0.495 203.150528 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143870 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143870 SCANS=14146 45.044594 2.06 45.24099 1.505 45.243568 2.061 51.023003 0.37 54.033871 0.75 55.029114 0.393 75.022926 0.336 78.033806 0.823 79.053879 2.208 80.013123 0.327 81.069572 12.058 82.039772 1.77 89.038589 0.403 92.036888 0.352 96.044365 1.0 103.041588 0.327 104.0495 0.421 109.050606 3.25 114.033836 2.107 115.041611 1.187 116.049469 1.446 117.057358 0.474 118.052475 0.478 124.018471 0.357 127.041649 2.003 128.049438 0.602 129.044678 1.67 130.052567 0.333 130.065186 0.542 131.060394 0.413 132.04425 0.356 133.052292 0.4 134.059082 0.753 135.066559 0.455 138.033829 0.365 139.02916 0.379 140.049423 1.124 141.044754 3.322 142.052582 8.301 143.047745 0.34 143.06041 6.492 144.044464 0.331 144.055634 0.635 145.064804 0.91 145.076279 0.918 147.066956 1.456 149.08223 0.958 149.708298 0.61 149.713654 1.123 149.715851 1.824 149.718048 0.357 149.722946 0.657 152.036926 1.99 153.044724 2.022 154.039932 0.524 154.052551 6.326 155.060349 2.46 156.055573 1.611 156.068161 0.562 157.052399 0.45 157.063385 0.476 158.047455 0.982 158.060074 0.439 159.055374 1.716 164.049591 0.675 165.044876 1.429 166.052887 0.365 167.047943 1.056 167.060501 0.743 168.044403 0.41 168.05574 5.198 168.068314 0.914 169.039673 0.531 169.050842 0.353 169.063583 8.105 169.076172 0.368 170.047607 2.009 170.059692 0.604 170.07135 2.891 171.055389 16.079 172.063126 0.478 172.075745 1.322 173.070877 1.18 173.519836 1.069 173.522278 1.083 173.523758 1.124 173.526474 1.154 175.041748 0.419 177.044998 0.671 178.040268 0.511 178.05278 0.872 179.047974 2.477 179.060532 1.955 180.055771 3.656 181.039795 0.359 181.063599 1.523 182.047592 0.597 182.071411 0.428 183.055405 0.639 183.066772 0.727 184.05072 1.002 184.063232 7.343 184.074356 0.749 185.071075 3.331 185.082214 0.581 186.066467 0.608 188.049805 0.458 189.044861 0.875 189.113358 0.988 190.040283 0.365 191.060425 1.106 192.055679 0.732 192.068085 0.55 193.050949 0.324 193.063538 1.309 194.059662 0.621 194.071411 2.853 195.042862 1.012 195.055542 0.697 195.06665 11.158 195.079132 2.19 196.050644 2.098 196.074478 14.966 196.087036 1.466 197.058441 1.256 197.082245 0.653 198.066269 5.565 199.086731 4.466 200.082123 1.202 202.052734 0.535 203.060562 1.153 204.055771 2.21 205.051178 0.35 205.06369 0.811 206.058792 0.8 206.071503 2.215 207.066696 1.087 207.079193 0.559 208.074509 0.754 209.058701 0.861 209.082352 0.954 210.066345 1.227 210.078186 1.149 211.061737 0.435 211.085175 1.538 211.097961 0.621 212.082138 1.977 212.093216 0.721 216.055954 0.392 216.06813 0.37 217.063721 1.302 218.059052 0.895 218.071533 1.457 219.055511 0.33 219.066711 1.289 219.079346 0.718 220.061874 0.447 220.074646 0.84 220.087158 1.074 221.070084 0.436 221.082413 5.78 222.06662 0.354 222.077713 1.571 222.09024 4.23 223.061691 1.473 223.07428 2.434 223.085556 12.768 223.098038 2.387 224.069504 37.853001 224.082123 2.189 224.093353 1.57 225.077438 3.587 225.101257 0.481 225.11377 0.998 227.092957 1.385 228.055908 1.105 229.051025 0.323 229.063736 0.611 229.076324 0.486 230.071518 4.941 231.066849 1.911 231.079315 1.623 232.074615 2.779 232.087112 0.617 233.082382 4.515 234.066391 0.674 234.077744 0.719 234.090164 0.928 235.061661 0.705 235.098663 0.856 236.069504 1.544 236.093399 1.706 237.077393 3.505 237.088364 0.336 237.101059 0.58 238.0728 0.555 238.084763 5.082 238.09787 1.024 238.108963 0.517 239.081848 6.429 240.087997 1.03 241.063614 0.346 242.071609 0.425 243.066422 0.554 243.079056 0.329 244.0746 0.5 244.08696 0.36 245.082382 1.702 246.090103 0.562 247.061523 0.328 247.085693 0.354 247.098114 0.861 248.069244 0.368 249.064697 1.099 249.077286 2.798 249.100891 0.376 250.072662 0.838 250.085114 28.882 250.097305 0.737 250.108887 1.234 250.121506 0.479 251.080551 0.73 251.092911 32.606998 251.104828 0.688 251.112946 1.225 252.088104 2.149 252.100586 3.569 252.124359 0.789 253.097275 1.311 253.108566 0.346 254.104309 3.149 255.066635 2.014 256.074402 2.305 256.086792 0.359 257.082275 2.027 258.089905 0.767 259.0979 1.272 260.082184 0.372 260.093353 0.949 261.077301 3.338 262.084778 0.695 263.092712 3.776 264.088287 4.214 264.097229 1.095 264.10083 3.037 264.124817 0.743 265.083282 1.021 265.096008 4.741 265.108612 33.624001 265.13269 0.475 265.142578 0.683 265.145233 0.525 266.09137 3.467 266.100525 2.88 266.103943 5.868 267.087799 0.738 269.08252 0.659 271.098236 0.654 272.093262 0.418 273.077606 0.771 274.073151 0.346 274.085327 0.968 275.080627 0.528 275.092896 5.276 275.104523 0.362 276.088257 0.557 276.100647 3.362 277.096039 0.49 277.108765 3.77 278.11615 3.454 279.101532 1.211 280.109436 4.66 280.119385 0.361 281.115387 1.741 287.092957 0.424 288.1008 0.325 289.109344 2.145 290.104858 3.15 290.141113 0.794 291.099335 0.382 291.12442 1.514 292.107819 6.04 292.119415 2.285 293.115204 17.413 293.126801 0.982 294.122925 1.051 300.088593 0.421 301.108612 1.404 302.10376 0.387 302.115234 2.591 303.124847 5.744 304.132782 4.42 305.110443 0.983 305.140839 3.606 306.12265 0.481 307.130615 17.218 317.114044 1.036 318.131805 1.265 319.145782 2.737 320.145416 1.777 329.128082 1.09 331.130585 1.276 336.146271 3.241 337.154205 1.82 345.146393 1.356 346.15448 2.132 347.162354 3.009 348.12265 1.302 349.130157 0.832 350.138245 5.027 361.178192 1.683 364.141205 3.033 365.152527 3.017 392.160309 4.264 407.182861 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143871 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143871 SCANS=14147 45.044594 2.06 45.24099 1.505 45.243568 2.061 79.053879 2.208 81.069572 12.058 82.039719 1.77 109.050606 3.25 134.05864 0.753 145.076279 0.918 147.066956 1.456 149.713608 0.908 172.075882 0.729 173.070877 1.18 173.519836 1.069 173.521881 1.054 173.527405 1.154 181.06369 1.523 184.063232 7.343 185.07106 3.331 189.113358 0.988 196.075104 1.213 197.058212 1.256 199.086731 4.466 200.082123 1.202 210.066376 1.227 210.079575 0.843 211.085068 1.538 212.082138 1.977 223.085907 4.234 224.069656 10.237 225.077728 0.972 227.092972 1.385 235.09938 0.856 236.069778 0.718 237.07753 3.505 238.084717 5.082 239.081985 6.429 240.087906 1.03 250.08548 6.223 251.09317 10.418 252.100464 2.081 253.097733 1.311 254.104309 3.149 263.092651 3.776 264.097229 1.095 265.108551 13.462 265.142578 0.683 266.100525 2.88 275.092407 3.187 276.100647 3.362 277.108765 3.77 278.11615 3.454 279.101532 1.211 280.109436 4.66 281.115387 1.741 289.109406 2.145 290.105011 3.15 290.141113 0.794 291.12442 1.514 292.109711 3.567 293.115906 8.994 294.123138 0.89 301.108582 1.247 302.115234 2.591 303.124939 5.744 304.132782 4.42 305.110443 0.983 305.1409 3.606 307.131104 11.082 317.113831 1.036 318.131805 1.265 319.145782 2.737 320.145416 1.777 329.128082 1.09 331.130585 1.276 336.146271 3.241 337.154205 1.82 345.146393 1.356 346.15448 2.132 347.162354 3.009 348.12265 1.302 349.130157 0.832 350.138245 5.027 361.178192 1.683 364.141205 3.033 365.152527 3.017 392.160309 4.264 407.182861 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143872 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143872 SCANS=14148 45.044594 15.302 79.053879 16.405001 81.069572 89.569 82.039719 13.149 109.050606 24.143999 134.05864 5.595 145.076279 6.821 147.066956 10.818 172.075882 5.412 173.070877 8.764 173.527405 8.575 181.06369 11.31 184.063232 54.548 185.07106 24.746 189.113358 7.336 196.075104 9.009 197.058212 9.328 199.086731 33.175999 200.082123 8.932 210.066376 9.116 210.079575 6.263 211.085068 11.424 212.082138 14.683 223.085907 31.452 224.069656 76.042 225.077728 7.221 227.092972 10.288 235.09938 6.355 236.069778 5.336 237.07753 26.040001 238.084717 37.751999 239.081985 47.757 240.087906 7.65 250.08548 46.226002 251.09317 77.387001 252.100464 15.455 253.097733 9.739 254.104309 23.392 263.092651 28.046 264.097229 8.138 265.108551 100.0 265.142578 5.07 266.100525 21.392 275.092407 23.673 276.100647 24.978001 277.108765 28.007999 278.11615 25.655001 279.101532 8.993 280.109436 34.618 281.115387 12.935 289.109406 15.932 290.105011 23.399 290.141113 5.898 291.12442 11.243 292.109711 26.496 293.115906 66.813004 294.123138 6.614 301.108582 9.262 302.115234 19.247999 303.124939 42.671001 304.132782 32.834 305.110443 7.299 305.1409 26.788 307.131104 82.321999 317.113831 7.692 318.131805 9.399 319.145782 20.33 320.145416 13.203 329.128204 8.095 331.130585 9.479 336.146271 24.079 337.154205 13.521 345.146393 10.071 346.15448 15.835 347.162354 22.354 348.12265 9.673 349.130157 6.178 350.138245 37.344002 361.178192 12.505 364.141205 22.528999 365.152527 22.414 392.160309 31.674 407.183594 17.959 END IONS BEGIN IONS TITLE=CCMSLIB00010143873 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143873 SCANS=14149 45.24099 1.505 45.243568 2.061 149.713608 0.908 173.519836 1.069 173.521881 1.054 329.12793 0.734 407.182831 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143874 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143874 SCANS=14150 45.044495 14.32 79.053719 15.095 81.069427 87.947998 82.039581 11.554 109.050438 24.143999 134.05864 5.595 147.066788 10.818 173.070709 8.764 173.528992 5.907 181.063568 8.827 184.062958 53.400002 185.07074 24.746 189.112778 7.336 197.058014 5.722 199.086487 33.175999 200.082062 8.932 210.066833 9.116 211.085236 9.919 212.081894 13.363 223.085754 31.452 224.069473 76.042 225.07753 7.221 227.092453 10.288 237.077286 26.040001 238.084335 37.751999 239.081757 47.757 240.087753 5.396 250.08522 38.186001 251.092957 77.387001 252.100479 15.455 253.096664 9.698 254.104095 23.392 263.092346 28.046 264.09668 8.138 265.108368 100.0 266.100159 18.756001 275.092621 23.673 276.099915 20.915001 277.108521 27.121 278.116272 21.868 279.101044 8.993 280.108917 34.618 281.115082 12.935 289.109314 15.932 290.104645 21.045 291.124878 11.243 292.109344 26.360001 293.115753 66.813004 294.124176 5.534 301.108032 9.262 302.114868 19.247999 303.124573 42.671001 304.132294 32.834 305.110382 7.299 305.140472 20.459 307.130859 72.278999 317.112823 7.48 318.131866 8.682 319.145782 20.33 320.145416 13.203 329.127899 8.095 331.129578 8.904 336.145813 24.079 337.154205 13.521 345.146271 10.071 346.153931 15.208 347.162201 22.354 348.122437 9.673 349.129272 5.194 350.137909 37.344002 361.178162 11.627 364.140686 22.528999 365.1521 20.184 392.160248 31.674 407.183441 17.959 END IONS BEGIN IONS TITLE=CCMSLIB00010143875 PEPMASS=407.183 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=MCE-DRUG NAME=OSI-027 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1[nH]c(-c1c3c(N)ncnn3c([C@H]3CC[C@H](C(=O)O)CC3)n1)c2 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12- INCHIAUX=JROFGZPOBKIAEW-HAQNSBGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143875 SCANS=14151 45.24099 1.505 45.243568 2.061 149.713608 0.908 173.519836 1.069 329.12793 0.734 407.182831 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143876 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143876 SCANS=14152 41.038647 0.426 42.033817 3.986 43.017879 1.29 44.049358 1.45 45.033382 0.525 46.06514 1.307 47.801086 0.691 50.015152 0.468 51.022968 13.012 52.030838 0.785 53.038616 2.24 55.017735 2.824 56.049328 1.03 58.061176 0.634 58.065063 98.458 58.068256 3.099 58.071854 1.002 63.022926 2.782 64.030769 0.495 65.038567 9.389 67.05407 0.53 68.049538 0.41 69.033463 1.672 70.064888 1.355 72.080704 2.945 73.028191 3.247 74.015099 0.449 75.022896 0.606 76.030739 0.843 77.038559 32.764 77.041115 0.333 78.046402 4.895 79.054192 37.396 79.056313 0.479 81.033478 0.207 84.080666 64.075996 84.08606 1.414 84.089539 0.906 84.092171 0.628 85.088348 0.778 86.096268 5.657 87.022926 0.497 89.038536 5.085 90.046417 0.485 91.054192 30.042 91.05674 0.421 92.025673 1.619 92.062065 2.835 93.033447 0.34 93.06987 4.56 94.041328 0.806 95.049126 30.176001 95.051842 0.382 98.015099 0.339 101.023232 4.065 102.046394 2.089 102.091217 6.211 103.054199 32.266998 103.058258 0.309 104.062057 0.658 105.044716 4.492 105.065773 0.253 105.069847 50.400002 105.074089 0.488 105.077309 0.413 106.041313 0.464 107.049103 8.367 107.085373 0.682 108.056976 0.707 109.064774 0.732 115.054214 27.419001 115.056267 0.373 116.062035 8.438 117.069878 2.257 118.041351 0.381 119.049187 3.439 119.085052 0.64 120.056969 6.44 121.064796 27.225 121.066879 0.324 123.080482 0.549 126.04641 1.689 127.05423 0.697 128.062057 7.433 129.069901 6.625 130.077774 0.965 131.049179 2.516 131.085571 12.075 133.06485 3.236 135.074417 0.575 135.08049 100.0 135.086655 0.668 135.089615 1.246 135.09288 0.504 139.054367 0.654 141.069931 5.704 143.049301 0.294 144.057007 11.377 145.06485 7.239 147.080505 5.592 149.096252 1.287 149.712601 0.322 149.715881 1.047 149.719421 0.296 150.046463 0.27 152.062057 0.256 153.069901 0.206 155.060349 0.521 157.064896 1.26 158.072739 7.672 159.072769 0.458 159.080551 69.709 159.088226 0.465 160.088272 1.63 161.096298 1.564 163.054382 1.19 164.062134 0.728 165.070023 3.23 167.085632 0.247 169.076431 0.637 171.08049 1.142 173.096298 8.548 173.521393 0.679 173.525253 0.704 173.529007 0.559 178.077911 0.373 179.085693 0.409 181.064957 0.595 183.081161 0.498 191.085724 0.244 194.072983 0.606 195.080856 1.108 196.088577 0.3 198.10321 0.421 202.107773 5.158 207.080795 0.311 208.089035 0.843 209.096802 1.002 211.07579 0.86 211.112152 0.211 213.128052 0.372 223.075684 0.206 223.112228 0.949 224.083405 0.261 225.092834 0.674 226.099655 2.306 238.099091 0.446 239.107147 1.448 239.143463 0.559 241.122696 3.521 249.127457 0.208 267.138367 9.831 312.196259 14.08 330.206818 4.83 430.223145 34.945 END IONS BEGIN IONS TITLE=CCMSLIB00010143877 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143877 SCANS=14153 42.033798 4.048 43.017788 0.533 44.049358 1.473 45.033382 0.533 46.06514 1.328 47.801086 0.701 55.017666 2.869 56.049328 1.046 58.061176 0.644 58.065056 100.0 58.068256 3.147 58.071854 1.018 67.05407 0.539 68.049538 0.417 69.033463 1.698 70.064888 1.376 72.080688 2.991 73.028191 3.298 79.053986 6.279 84.080658 65.079002 84.08606 1.437 84.089539 0.92 84.092171 0.637 85.088348 0.79 86.096252 5.746 91.054047 10.488 93.069801 1.054 95.048935 2.11 101.023224 4.129 102.091217 6.308 103.054092 5.071 105.06974 26.688 105.077309 0.419 107.049072 8.498 107.085152 0.493 109.064667 0.744 115.054115 1.557 116.061966 0.861 117.069824 2.292 119.049202 3.493 119.085052 0.65 120.0569 3.627 121.064796 15.112 123.080559 0.558 128.062042 0.568 129.06987 2.277 131.049179 2.556 131.085587 4.582 133.064865 3.287 135.08049 64.933998 135.089615 1.266 135.09288 0.512 141.069946 2.842 144.057037 3.837 145.064865 7.352 147.080521 5.68 149.096313 1.307 158.072784 3.089 159.080612 35.933998 160.088242 1.655 161.096359 1.589 165.069946 0.417 169.07666 0.43 171.080429 1.16 173.096329 8.682 173.52095 0.69 173.525833 0.687 173.529007 0.567 183.081314 0.506 194.07309 0.615 195.081024 1.125 198.10321 0.427 202.107773 5.238 208.089188 0.856 209.096985 1.018 211.07579 0.874 213.128052 0.378 223.112259 0.964 225.092834 0.685 226.099762 2.342 239.107315 1.471 239.143539 0.567 241.122742 3.576 267.13855 9.511 312.196503 14.301 330.206818 4.906 430.223145 35.492001 END IONS BEGIN IONS TITLE=CCMSLIB00010143878 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143878 SCANS=14154 42.033764 4.048 43.017788 0.533 44.049358 1.473 45.033382 0.533 46.064999 0.924 55.017666 2.869 56.049328 1.046 58.061176 0.644 58.064941 100.0 58.068386 3.147 58.071751 1.018 67.05407 0.539 68.049538 0.417 70.064888 1.376 72.080551 2.077 73.028191 3.298 79.053986 6.279 84.080566 65.079002 84.08625 1.437 84.089539 0.92 84.092171 0.637 85.088348 0.79 86.096214 5.746 91.054024 10.488 93.069801 1.054 95.048935 2.11 101.023178 4.129 102.091141 6.308 103.054092 5.071 105.069733 26.688 105.077309 0.419 107.048981 8.498 107.085152 0.493 109.064667 0.744 115.054115 1.557 116.061966 0.861 117.069824 2.292 119.04908 2.574 119.085052 0.65 120.0569 3.627 121.064659 10.945 128.062042 0.568 129.06987 2.277 131.049179 2.556 131.085541 4.582 133.064835 3.287 135.080429 35.75 135.089874 0.503 135.09288 0.512 141.069946 2.842 144.057037 3.837 145.06485 7.352 147.08046 5.68 158.0728 3.089 159.080612 15.24 160.088303 1.655 161.09642 0.631 165.069946 0.417 169.07666 0.43 171.080704 1.16 173.096298 1.871 173.52121 0.69 173.529007 0.456 183.081314 0.506 194.07309 0.615 195.081024 1.125 198.10321 0.427 208.089188 0.856 209.096985 1.018 211.07579 0.874 225.092834 0.685 226.099762 2.342 END IONS BEGIN IONS TITLE=CCMSLIB00010143879 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143879 SCANS=14155 42.033985 0.884 46.065239 1.532 58.065163 100.0 58.06805 1.883 58.071972 0.985 69.033463 1.96 72.080734 3.452 84.080772 51.193001 84.085716 0.917 86.096405 1.869 91.05455 0.504 101.023361 1.53 102.091331 4.634 105.069931 1.333 107.049149 9.524 119.049194 4.032 121.064865 17.443001 123.080559 0.644 131.04921 0.608 131.086029 0.567 133.06488 2.847 135.080505 74.949997 135.089508 1.461 145.064911 4.393 147.080551 5.422 149.096313 1.509 158.072708 0.579 159.080582 41.476002 160.088058 0.613 161.096313 1.834 171.079666 0.483 173.096298 10.021 173.520691 0.772 173.525787 0.793 202.107697 6.046 213.128052 0.436 223.112259 1.113 226.099777 1.097 239.107285 1.698 239.143265 0.655 241.122711 4.128 267.138428 10.978 312.196259 14.031 330.206604 5.663 430.222778 10.252 END IONS BEGIN IONS TITLE=CCMSLIB00010143880 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143880 SCANS=14156 47.801086 1.976 58.065155 71.280998 58.068066 1.136 72.080933 1.579 84.080788 25.315001 102.091316 1.424 107.049179 5.919 119.049728 1.872 121.064911 12.965 133.065033 1.713 135.080566 47.993999 145.064865 2.332 147.080688 3.375 159.080734 26.989 161.09639 1.409 173.096436 7.393 173.525879 1.498 173.529007 1.599 202.10788 11.888 239.107391 1.517 239.143875 1.336 241.122833 4.465 267.138702 21.525999 312.196686 40.292 330.207428 4.718 430.223236 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143881 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143881 SCANS=14157 42.033764 4.048 43.017788 0.533 44.049358 1.473 45.033382 0.533 46.064999 0.924 55.017666 2.869 56.049328 1.046 58.061176 0.644 58.064941 100.0 58.068386 3.147 58.070042 2.404 58.071751 1.018 67.05407 0.539 68.049538 0.417 70.064888 1.376 72.080551 2.077 73.028191 3.298 79.053986 6.279 84.080566 65.079002 84.08625 1.437 84.089539 0.92 84.092171 0.637 85.088348 0.79 86.096214 5.746 91.054039 10.488 93.069801 1.054 95.048935 2.11 101.023178 4.129 102.091141 6.308 103.054092 5.071 105.069733 26.688 105.077309 0.419 107.048981 8.498 107.085152 0.493 109.064667 0.744 115.054115 1.557 116.061966 0.861 117.069824 2.292 119.04908 2.574 119.085052 0.65 120.0569 3.627 121.064667 10.945 128.062042 0.568 129.06987 2.277 131.049179 2.556 131.085541 4.582 133.064835 3.287 135.080429 35.75 135.089874 0.503 135.09288 0.512 141.069946 2.842 144.057037 3.837 145.06485 7.352 147.08046 5.68 158.0728 3.089 159.080612 15.24 160.088303 1.655 161.09642 0.631 165.069946 0.417 169.07666 0.43 171.080704 1.16 173.096298 1.871 173.52121 0.69 183.081314 0.506 194.07309 0.615 195.081024 1.125 198.10321 0.427 208.089188 0.856 209.096985 1.018 211.07579 0.874 225.092834 0.685 226.099762 2.342 END IONS BEGIN IONS TITLE=CCMSLIB00010143882 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143882 SCANS=14158 42.033985 0.884 46.065239 1.532 58.06517 100.0 58.06805 1.883 58.071972 0.985 69.033463 1.96 72.080734 3.452 84.08078 51.193001 84.085716 0.917 86.096405 1.869 91.05455 0.504 101.023361 1.53 102.091331 4.634 105.069931 1.333 107.049164 9.524 119.049194 4.032 121.064873 17.443001 123.080559 0.644 131.04921 0.608 131.086029 0.567 133.06488 2.847 135.080505 74.949997 135.089508 1.461 145.064911 4.393 147.080551 5.422 149.096313 1.509 158.072708 0.579 159.080582 41.476002 160.088058 0.613 161.096313 1.834 171.079666 0.483 173.096298 10.021 173.525787 0.793 202.107697 6.046 213.128052 0.436 223.112259 1.113 226.099777 1.097 239.107285 1.698 239.143265 0.655 241.122711 4.128 267.138397 10.978 312.196259 14.031 330.206604 5.663 430.222656 10.252 END IONS BEGIN IONS TITLE=CCMSLIB00010143883 PEPMASS=430.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Sarpogrelate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143883 SCANS=14159 58.064983 66.753998 84.080597 23.535 121.064941 13.821 135.080399 50.522999 159.080627 22.820999 173.096695 8.684 173.525879 9.906 202.107681 13.503 267.139008 21.712999 312.197113 41.249001 430.223755 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143884 PEPMASS=246.149 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=MCE-DRUG NAME=Tasimelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1 INCHI=InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 INCHIAUX=PTOIAAWZLUQTIO-GXFFZTMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143884 SCANS=14160 41.038681 0.241 43.017906 0.562 43.2742 0.203 50.015163 0.534 51.022968 3.22 52.030773 0.197 53.038639 0.683 55.017895 0.451 55.054237 0.888 56.049519 0.172 57.033455 1.498 61.010513 0.383 62.015091 0.116 62.018482 0.249 63.022911 0.275 65.038582 0.381 67.054253 0.279 70.065102 2.66 74.015083 0.689 74.059998 0.723 75.022919 1.475 76.030724 1.01 77.038567 3.176 78.046394 1.529 79.021057 0.36 79.05423 3.334 86.060036 0.797 87.022903 0.331 89.038506 0.187 90.94783 0.161 91.054222 5.657 95.049133 3.005 98.015068 0.386 99.022896 0.194 100.030853 0.152 101.038574 0.246 102.046394 2.555 103.054245 2.493 104.062172 0.239 105.033524 0.2 105.044739 0.44 105.069908 7.827 107.049156 1.007 115.054253 13.588 116.062088 2.436 116.909256 0.18 117.069901 7.488 119.049179 0.31 125.038628 0.173 126.04641 2.814 126.0914 0.655 127.05426 3.855 128.062088 9.504 128.064194 0.146 129.044708 0.249 129.069931 9.109 130.077759 5.271 131.03801 0.214 131.049194 10.52 131.085617 0.199 132.057022 1.688 133.064865 4.112 134.920013 0.299 139.054291 0.53 140.062119 0.466 141.069901 0.422 143.049286 0.298 143.085648 1.121 144.057037 5.009 145.06485 11.192 145.101227 3.529 147.080414 0.36 149.715118 0.425 149.717911 0.163 150.046432 0.565 151.054245 0.283 152.062088 2.379 153.069916 1.516 154.07785 0.911 155.060455 1.384 155.085602 2.502 157.0112 0.195 157.064865 5.223 158.013916 0.164 158.057526 0.217 158.072693 16.933001 166.995758 0.375 167.953857 0.478 167.997742 0.407 171.080536 0.569 172.088455 0.135 173.084824 0.19 173.089081 0.546 173.091599 0.131 173.096298 100.0 173.105286 0.607 173.107559 0.251 173.13176 0.327 173.521072 0.222 173.523514 0.251 183.091705 0.134 185.964935 0.583 186.009659 0.217 186.927933 0.261 190.118973 0.127 190.122864 13.486 246.149384 5.191 END IONS BEGIN IONS TITLE=CCMSLIB00010143885 PEPMASS=246.149 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=MCE-DRUG NAME=Tasimelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1 INCHI=InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 INCHIAUX=PTOIAAWZLUQTIO-GXFFZTMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143885 SCANS=14161 43.017822 0.813 53.038612 0.59 55.054142 1.965 57.033447 3.636 61.010513 0.929 62.018482 0.604 70.065079 6.459 74.059998 1.755 79.021057 0.874 79.054123 1.355 86.060036 1.934 90.94783 0.39 91.054123 3.399 95.049042 1.181 103.054245 1.257 105.069862 6.905 107.049088 1.56 115.05423 4.279 116.062065 1.225 116.909256 0.436 117.06987 9.991 126.0914 1.59 127.054001 0.597 128.062134 2.644 129.070007 4.37 130.077759 5.79 131.03801 0.52 131.04921 10.352 132.056946 1.969 133.06488 6.534 134.920013 0.725 143.085724 1.342 144.057068 6.513 145.064926 12.08 145.101349 3.421 153.069931 2.403 154.077988 1.199 155.060699 2.124 155.085709 2.834 157.0112 0.474 157.064987 2.482 158.013916 0.399 158.057526 0.528 158.072769 17.747 166.995758 0.91 167.953857 1.159 167.997742 0.987 171.080063 0.556 173.096344 100.0 173.13176 0.795 173.521072 0.538 173.523453 0.609 185.964935 1.415 186.009659 0.526 186.927933 0.633 190.12294 27.966 246.149384 12.602 END IONS BEGIN IONS TITLE=CCMSLIB00010143886 PEPMASS=246.149 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=MCE-DRUG NAME=Tasimelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1 INCHI=InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 INCHIAUX=PTOIAAWZLUQTIO-GXFFZTMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143886 SCANS=14162 43.017822 4.58 53.038612 3.324 55.054123 11.074 57.033405 20.49 61.010513 5.237 62.018482 3.401 70.064987 14.243 79.020988 4.922 79.054123 7.634 90.94783 2.198 91.054123 19.153 95.049042 6.655 103.054245 7.084 105.069862 38.908001 107.049088 8.791 115.05423 24.111 116.062065 6.9 116.909256 2.458 117.069855 56.296001 127.054001 3.361 128.062134 14.896 129.070007 24.627001 130.077759 32.626999 131.037903 2.933 131.049194 58.332001 132.056946 11.097 133.06485 36.814999 134.920013 4.088 143.085724 7.561 144.057068 36.699001 145.064911 68.066002 145.101288 19.278 153.069931 13.542 154.077988 6.754 155.060699 11.967 155.085663 15.968 157.0112 2.672 157.064987 13.985 158.013916 2.248 158.057526 2.975 158.072754 100.0 171.080063 3.135 173.096451 54.458 END IONS BEGIN IONS TITLE=CCMSLIB00010143887 PEPMASS=246.149 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=MCE-DRUG NAME=Tasimelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1 INCHI=InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 INCHIAUX=PTOIAAWZLUQTIO-GXFFZTMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143887 SCANS=14163 57.033428 1.469 70.065048 7.573 74.059921 1.975 86.059952 2.268 126.091301 1.865 131.049133 4.572 166.995911 1.067 167.953705 1.359 167.998016 0.938 173.096329 100.0 173.523453 0.713 185.965012 1.115 190.122971 32.786999 246.149445 14.775 END IONS BEGIN IONS TITLE=CCMSLIB00010143888 PEPMASS=246.149 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=MCE-DRUG NAME=Tasimelteon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1 INCHI=InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 INCHIAUX=PTOIAAWZLUQTIO-GXFFZTMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143888 SCANS=14164 55.054207 0.569 57.033562 1.575 70.065155 6.222 74.060066 1.755 79.021225 0.352 86.060127 1.614 117.070328 0.371 126.091583 0.903 131.038147 0.401 131.049271 5.784 133.065063 0.783 145.065018 1.509 145.101501 1.157 155.085999 0.358 158.072968 0.934 166.99556 0.72 167.954025 0.976 167.997528 0.987 173.096344 100.0 173.13176 0.795 173.521072 0.538 185.96489 1.415 186.009659 0.526 186.927933 0.633 190.122894 21.724001 246.149185 4.455 END IONS BEGIN IONS TITLE=CCMSLIB00010143889 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143889 SCANS=14165 40.018261 0.052 41.026096 1.989 41.038651 0.085 42.021339 5.898 42.033916 1.311 43.02916 1.197 43.04174 0.067 44.049564 7.383 44.979401 0.153 54.033871 31.671 54.036514 0.073 55.029121 0.094 55.041752 0.051 56.049526 0.877 57.057369 0.07 57.934799 3.082 58.942692 0.051 61.010643 0.596 63.00642 0.084 68.049477 6.685 68.051582 0.062 69.044731 0.23 69.057259 2.315 70.052544 4.52 70.065117 0.178 71.060371 0.132 71.950371 0.077 72.937088 0.18 75.94532 0.229 79.021034 0.327 80.049423 0.082 81.044731 0.056 82.052544 0.165 84.068176 0.255 85.039673 0.339 87.945297 0.204 95.060448 0.153 97.062241 0.051 97.069191 0.108 97.0728 0.445 97.076019 100.0 97.078911 1.193 97.082092 0.471 97.084961 0.113 97.087303 0.421 97.090431 0.34 98.080666 0.146 98.083733 50.095001 98.086739 0.348 98.090408 0.861 98.095078 0.757 98.098412 0.438 98.102859 0.188 101.906883 0.443 102.042465 0.131 102.914658 1.306 104.930328 0.961 105.955872 0.12 120.92524 0.086 122.940826 0.613 134.940964 0.116 137.927963 0.175 149.699097 0.067 149.706802 0.116 149.713135 0.094 149.716278 0.176 149.718582 0.076 149.722275 0.135 149.730164 0.075 152.951447 1.868 173.521469 0.109 173.525131 0.115 180.946304 0.119 182.944366 0.101 194.036972 0.128 207.06868 0.153 223.063538 0.185 224.071457 0.466 259.040344 10.138 END IONS BEGIN IONS TITLE=CCMSLIB00010143890 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143890 SCANS=14166 54.033871 0.294 69.057129 2.32 70.052361 2.339 79.021034 0.652 97.075859 69.396004 97.082428 0.941 97.087303 0.841 97.090431 0.678 98.083611 100.0 98.090477 1.718 98.095078 1.51 98.098412 0.875 98.102859 0.376 122.940636 0.267 152.951279 0.794 173.520813 0.218 173.526794 0.214 180.946304 0.237 182.944366 0.202 224.071548 0.901 259.040344 20.237 END IONS BEGIN IONS TITLE=CCMSLIB00010143891 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143891 SCANS=14167 54.033871 0.423 69.057129 3.344 70.052353 3.371 79.021034 0.94 97.075859 100.0 97.082428 1.356 97.087303 1.212 97.090431 0.977 98.083679 47.278999 98.090279 0.573 98.098305 0.432 122.940636 0.385 152.95105 0.497 173.520813 0.314 END IONS BEGIN IONS TITLE=CCMSLIB00010143892 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143892 SCANS=14168 69.057144 0.245 70.052452 0.22 97.075897 13.973 98.083687 100.0 98.090324 1.244 98.095276 1.142 98.098602 0.875 98.102852 0.364 152.951462 0.794 173.526794 0.214 182.944366 0.202 224.072006 0.486 259.040802 2.266 END IONS BEGIN IONS TITLE=CCMSLIB00010143893 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143893 SCANS=14169 97.075722 6.491 98.083488 100.0 98.09063 2.016 98.094925 1.772 98.098244 0.982 98.102867 0.441 152.951141 0.571 180.946304 0.278 224.071304 1.057 259.040283 23.75 END IONS BEGIN IONS TITLE=CCMSLIB00010143894 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143894 SCANS=14170 54.033871 0.423 69.057137 3.344 70.052368 3.371 79.02124 0.314 97.075867 100.0 97.082405 1.356 97.087303 1.212 97.090431 0.977 98.083687 47.278999 98.090279 0.573 98.098305 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010143895 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143895 SCANS=14171 69.057144 0.245 70.052452 0.22 97.075905 13.973 98.083694 100.0 98.090286 1.244 98.095276 1.142 98.098602 0.875 98.102852 0.364 152.951584 0.524 173.526794 0.214 182.944366 0.202 224.072006 0.486 259.040771 2.266 END IONS BEGIN IONS TITLE=CCMSLIB00010143896 PEPMASS=259.04 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=MCE-DRUG NAME=Lofexidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 INCHI=InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) INCHIAUX=KSMAGQUYOIHWFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143896 SCANS=14172 97.075722 6.491 98.083488 100.0 98.090652 2.016 98.094902 1.772 98.098244 0.982 98.102867 0.441 152.951202 0.504 224.071304 1.057 259.040283 23.75 END IONS BEGIN IONS TITLE=CCMSLIB00010143897 PEPMASS=372.155 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=MCE-DRUG NAME=isradipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 INCHIAUX=HMJIYCCIJYRONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143897 SCANS=14173 61.010349 9.012 67.017799 2.759 113.038696 2.844 115.054253 8.494 116.049416 2.592 140.049454 24.023001 141.057327 4.245 142.052597 3.44 142.065247 2.609 144.080627 3.01 145.064926 5.724 149.706146 3.791 149.712433 5.543 149.715286 16.292999 149.717392 10.975 149.722427 5.033 149.72908 3.504 153.057251 6.301 154.065109 16.075001 155.060425 5.527 164.049606 4.048 165.044693 3.138 166.052597 4.143 167.060349 12.471 167.07312 5.942 168.068298 7.265 168.080933 4.487 169.076172 5.991 170.084152 3.681 173.520859 6.72 173.522369 5.74 173.525452 7.288 173.530045 3.693 179.060547 12.084 180.068085 5.415 181.076187 21.636 182.071213 3.07 182.084015 11.387 183.055328 2.699 183.091965 15.538 184.087402 5.428 185.071274 4.359 191.060684 4.198 192.068268 3.518 193.063324 11.281 193.076111 17.164 193.078629 4.052 194.07132 16.434999 194.084656 10.389 195.0793 3.305 195.091766 25.818001 196.099854 12.839 206.071564 6.199 207.07933 16.07 208.087189 88.197998 209.072052 4.141 209.094955 77.561996 210.07988 3.72 210.102737 29.08 212.082077 4.298 221.071091 7.122 222.079346 6.077 223.086929 5.678 224.081161 4.975 226.097702 2.569 228.076508 5.05 235.07431 3.677 236.082306 13.2 237.09024 5.01 240.090424 4.487 241.097763 2.535 242.09256 6.379 250.074142 11.718 252.076935 4.266 253.084793 3.053 253.097488 3.1 254.092545 40.897999 254.105377 8.086 268.108368 12.95 280.072174 11.88 298.082916 10.636 312.098419 100.0 312.134247 3.036 340.129364 67.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010143898 PEPMASS=372.155 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=MCE-DRUG NAME=isradipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 INCHIAUX=HMJIYCCIJYRONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143898 SCANS=14174 61.010349 9.012 115.054306 5.635 140.049179 15.161 154.065002 11.537 167.059875 9.833 168.068314 7.265 169.076233 5.991 170.084152 3.681 173.520187 6.72 173.530045 3.693 181.076202 21.636 182.08403 11.387 183.092056 15.538 184.087692 5.428 185.071274 4.359 191.060989 4.198 192.068253 3.518 193.061844 5.209 193.078629 4.052 194.071075 13.488 194.085663 7.043 195.091797 18.541 196.099915 12.839 207.079208 16.07 208.087204 88.197998 209.073349 4.141 209.094864 67.233002 210.07988 3.72 210.10257 23.504999 212.082016 4.298 222.079605 6.077 223.087143 5.678 224.081161 4.975 228.075897 4.342 236.082687 8.447 237.090546 5.01 240.090424 4.487 250.074356 9.196 254.092575 22.733999 268.108307 12.39 280.072388 11.88 298.083282 7.367 312.09845 100.0 340.129364 67.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010143899 PEPMASS=372.155 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=MCE-DRUG NAME=isradipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 INCHIAUX=HMJIYCCIJYRONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143899 SCANS=14175 61.010349 10.218 115.054306 6.389 140.049179 17.190001 154.065002 13.081 167.059875 11.148 168.068314 8.237 169.076233 6.793 170.084152 4.174 173.530045 4.187 181.076202 24.532 182.08403 12.91 183.092056 17.617001 184.087692 6.155 185.071274 4.943 191.060989 4.76 192.068253 3.988 193.061844 5.906 193.078629 4.594 194.071075 15.293 194.085663 7.985 195.091797 21.021999 196.099915 14.557 207.079208 18.221001 208.087189 100.0 209.073349 4.695 209.094955 67.292 210.07988 4.218 210.103058 8.766 212.082016 4.873 222.079605 6.89 223.087143 6.437 224.081161 5.64 228.075897 4.923 236.081833 9.578 237.090546 5.681 240.090424 5.087 250.074356 10.426 END IONS BEGIN IONS TITLE=CCMSLIB00010143900 PEPMASS=372.155 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=MCE-DRUG NAME=isradipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 INCHIAUX=HMJIYCCIJYRONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143900 SCANS=14176 208.087173 6.489 209.094727 24.334999 210.102417 8.316 254.091888 8.939 312.098419 100.0 340.129364 67.470001 END IONS BEGIN IONS TITLE=CCMSLIB00010143901 PEPMASS=372.155 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=MCE-DRUG NAME=isradipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 INCHIAUX=HMJIYCCIJYRONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143901 SCANS=14177 173.520187 8.588 208.087341 14.179 209.094833 85.93 210.102463 30.042 236.08371 8.997 254.09285 29.056999 268.108307 15.835 280.072388 15.183 298.083282 9.416 312.09848 100.0 340.129395 59.349998 END IONS BEGIN IONS TITLE=CCMSLIB00010143902 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143902 SCANS=14178 43.017899 9.48 45.033546 2.643 55.054169 5.445 57.03334 7.54 67.053986 5.966 71.04892 41.126999 78.046356 2.742 79.053917 12.688 81.069542 9.195 83.04895 18.099001 85.028168 36.462002 91.053917 19.615 93.069565 14.451 95.085129 4.913 97.064735 5.023 102.046364 2.5 105.069565 19.097 107.085205 8.937 111.043831 15.907 115.054054 7.808 117.06971 26.403 119.08522 17.658001 121.064537 5.515 125.059456 8.34 128.061951 18.017 129.054535 42.132999 129.069733 48.884998 131.085388 37.141998 133.100952 13.257 141.069809 37.618999 142.077301 6.346 143.085434 46.789001 145.064621 6.385 145.100876 25.518 147.065765 4.844 147.080704 8.96 149.702866 3.293 149.709061 4.362 149.71109 5.322 149.713562 5.855 149.716248 18.066 149.718567 7.305 149.725037 2.995 155.085327 17.302 157.101135 100.0 159.080475 19.256001 159.116867 17.912001 161.096344 10.102 163.075165 8.287 167.085419 11.808 169.101288 17.718 171.11673 8.558 173.518402 8.586 173.523911 12.242 173.526459 6.048 175.112335 6.462 177.090714 5.758 179.086212 6.064 181.101303 16.191 183.11702 7.745 187.111923 8.116 193.101471 9.804 195.11705 11.082 207.117416 8.579 209.13295 7.089 217.101044 4.849 219.117798 5.748 221.13327 5.623 233.13269 5.76 235.147736 5.447 259.148529 6.79 273.164856 5.59 319.170135 16.18 337.180573 31.514 339.194885 5.278 349.181213 11.685 355.191467 29.797001 367.191132 24.290001 369.20694 6.939 373.202362 25.046 385.202606 30.021 403.212708 29.728001 421.224213 10.832 439.233002 10.465 END IONS BEGIN IONS TITLE=CCMSLIB00010143903 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143903 SCANS=14179 55.054108 5.313 57.03334 7.54 67.053986 5.966 71.048904 41.126999 79.053917 12.688 81.069542 9.195 83.048874 18.099001 85.028137 36.462002 91.053917 19.615 93.069565 14.451 95.085129 4.913 97.064735 5.023 105.069565 19.097 107.085205 8.937 111.043831 15.907 115.054054 7.808 117.069702 26.403 119.08522 17.658001 121.064537 5.515 125.059456 8.34 128.061752 7.412 129.054535 42.132999 129.069717 48.884998 131.085388 37.141998 133.100952 13.257 141.069794 37.618999 142.077301 6.346 143.085434 46.789001 145.064621 6.385 145.100876 25.518 147.065765 4.844 147.080704 8.96 149.718399 7.305 155.085327 17.302 157.101135 100.0 159.080475 19.256001 159.116867 17.912001 161.096344 10.102 163.075165 8.287 167.085419 11.808 169.101288 17.718 171.11673 8.558 173.518402 8.586 173.523254 12.242 173.524963 10.072 175.112335 6.462 177.090714 5.758 179.086212 6.064 181.101303 16.191 183.117081 7.745 187.111923 8.116 193.101471 9.804 195.11705 11.082 207.117416 8.579 209.13295 7.089 217.101044 4.849 219.117798 5.748 221.13327 5.623 233.13269 5.76 235.147736 5.447 259.148529 6.79 273.164856 5.59 319.17038 16.18 337.180725 31.514 339.194885 5.278 349.181213 11.685 355.191467 29.797001 367.191132 24.290001 369.20694 6.939 373.202362 25.046 385.202606 30.021 403.212708 29.728001 421.224213 10.832 439.233002 10.465 END IONS BEGIN IONS TITLE=CCMSLIB00010143904 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143904 SCANS=14180 55.054108 5.313 57.03334 7.54 67.053986 5.966 71.048897 41.126999 79.053917 12.688 81.069542 9.195 83.048874 18.099001 85.028091 36.462002 91.053917 19.615 93.069565 14.451 95.085129 4.913 97.064735 5.023 105.069565 19.097 107.085205 8.937 111.043686 11.726 115.054054 7.808 117.069702 26.403 119.08522 17.658001 121.064537 5.515 125.059456 8.34 128.061752 7.412 129.069717 48.884998 131.085388 37.141998 133.100952 13.257 141.069794 37.618999 142.077301 6.346 143.085434 46.789001 145.064621 6.385 145.100876 25.518 147.080704 8.96 155.085327 17.302 157.101135 100.0 159.080475 19.256001 159.116867 17.912001 161.096344 10.102 163.075165 8.287 167.085419 11.808 169.101288 17.718 171.11673 8.558 173.518341 8.533 175.112335 6.462 177.090714 5.758 179.086212 6.064 181.101303 16.191 183.117081 7.745 187.111923 8.116 193.101471 9.804 195.11705 11.082 207.117416 8.579 209.13295 7.089 217.101044 4.849 219.117798 5.748 221.13327 5.623 233.13269 5.76 235.147736 5.447 259.148529 6.79 273.164856 5.59 END IONS BEGIN IONS TITLE=CCMSLIB00010143905 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143905 SCANS=14181 83.048874 22.351999 85.028168 33.901001 111.043869 36.766998 129.05455 100.0 157.101166 55.416 173.522675 30.674 173.524963 25.235001 319.170532 22.903 337.180328 78.960999 349.181366 19.645 355.191498 74.657997 367.191345 45.004002 369.20694 17.386 373.202301 62.755001 385.202698 75.220001 403.212555 74.487 421.224213 27.141001 439.233002 26.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010143906 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143906 SCANS=14182 71.048935 18.68 83.048874 31.468 85.028191 49.133999 111.0439 33.172001 129.054504 87.861 147.065765 10.102 149.718399 15.233 157.101135 100.0 173.518463 17.905001 173.523865 24.756001 319.170288 33.741001 337.181091 63.745998 339.194885 11.007 349.181122 24.365999 355.191437 57.360001 367.19101 50.652 373.202454 39.696999 385.202515 57.228001 403.212982 37.421001 END IONS BEGIN IONS TITLE=CCMSLIB00010143907 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143907 SCANS=14183 55.054108 5.313 57.03334 7.54 67.053986 5.966 71.048866 41.126999 79.053917 12.688 81.069542 9.195 83.048874 18.099001 85.028084 36.462002 91.053902 19.615 93.069565 14.451 95.085129 4.913 97.064735 5.023 105.069565 19.097 107.085205 8.937 111.043686 11.726 115.054054 7.808 117.069641 26.403 119.08522 17.658001 121.064537 5.515 125.059456 8.34 128.061752 7.412 129.069672 48.884998 131.085327 37.141998 133.100952 13.257 141.069733 37.618999 142.077301 6.346 143.085419 46.789001 145.064621 6.385 145.100876 25.518 147.080704 8.96 155.085327 17.302 157.101105 100.0 159.080475 19.256001 159.116867 17.912001 161.096344 10.102 163.075165 8.287 167.085419 11.808 169.101288 17.718 171.11673 8.558 173.518341 8.533 175.112335 6.462 177.090714 5.758 179.086212 6.064 181.101303 16.191 183.117081 7.745 187.111923 8.116 193.101471 9.804 195.11705 11.082 207.117416 8.579 209.13295 7.089 217.101044 4.849 219.117798 5.748 221.13327 5.623 233.13269 5.76 235.147736 5.447 259.148529 6.79 273.164856 5.59 END IONS BEGIN IONS TITLE=CCMSLIB00010143908 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143908 SCANS=14184 83.048874 22.351999 85.028168 33.901001 111.043869 36.766998 129.054504 100.0 157.101166 55.416 173.524963 25.235001 319.170532 22.903 337.180359 78.960999 349.181366 19.645 355.191315 74.657997 367.191345 45.004002 369.20694 17.386 373.202301 62.755001 385.202606 75.220001 403.212555 74.487 421.224213 27.141001 439.233002 26.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010143909 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ouabain [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143909 SCANS=14185 71.048935 18.68 83.048904 31.468 85.028198 49.133999 111.043877 33.172001 129.054504 87.861 147.065765 10.102 149.718399 15.233 157.101151 100.0 173.523865 24.756001 319.17038 33.741001 337.180878 63.745998 339.194885 11.007 349.181366 24.365999 355.191467 57.360001 367.191071 50.652 373.202423 39.696999 385.202423 57.228001 403.213318 37.421001 END IONS BEGIN IONS TITLE=CCMSLIB00010143910 PEPMASS=362.115 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=MCE-DRUG NAME=bezafibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143910 SCANS=14186 41.038563 0.456 42.033913 0.454 43.017864 0.807 45.033405 0.482 50.015163 3.872 51.022984 7.647 53.002251 3.92 53.038628 1.658 55.017914 0.331 59.049046 3.44 60.983967 0.419 65.038582 6.126 66.04641 2.741 67.054237 0.111 69.033424 1.584 74.015099 12.77 74.01754 0.149 75.022926 62.908001 75.025398 0.573 76.030762 1.177 77.038559 4.881 78.046394 0.557 79.017876 0.211 79.020988 0.214 79.05423 0.27 80.025665 0.159 81.033493 0.226 84.983955 4.721 86.999619 1.751 87.043961 2.704 91.054199 9.637 93.033501 4.091 93.069855 9.28 94.041328 9.576 95.049133 20.504 95.051895 0.25 102.046394 0.537 103.054207 10.213 105.044739 2.902 105.069801 0.609 107.049118 0.515 110.999664 5.52 111.04409 4.682 114.994759 0.104 115.054337 0.153 117.069878 0.154 118.065079 0.148 119.049133 0.27 119.085548 1.318 120.057037 1.016 121.039665 1.098 121.064774 49.169998 121.06691 0.124 121.069969 0.369 121.072929 0.524 121.085213 0.367 126.046455 0.109 128.06221 0.276 128.999329 0.218 129.010193 41.637001 129.012558 0.272 129.015839 0.374 131.049133 0.228 132.057037 0.304 133.064804 0.893 133.101212 0.417 138.969315 0.372 138.988235 0.794 138.994537 100.0 138.997192 0.276 138.999542 0.875 139.005676 37.678001 139.00795 0.29 139.012085 0.273 139.014465 0.31 139.020004 0.487 140.002884 0.297 143.085892 0.112 145.064758 0.16 146.072662 0.319 149.712006 0.198 149.715591 0.566 149.719681 0.158 156.021545 0.258 161.096176 11.454 173.516937 0.246 173.521179 0.108 173.524307 0.334 173.528244 0.337 178.122894 0.668 189.091019 1.234 207.101669 2.847 276.078796 16.461 316.109772 18.525 344.10376 0.772 362.114746 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010143911 PEPMASS=362.115 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=MCE-DRUG NAME=bezafibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143911 SCANS=14187 41.038563 0.68 43.017815 1.203 45.033405 0.718 51.022942 0.359 59.049046 5.127 69.033424 2.361 77.038437 1.183 79.020988 0.319 87.043961 4.03 91.05407 5.628 93.033302 0.827 93.06974 10.444 95.049019 2.769 103.054123 7.011 105.044838 0.477 105.069588 0.584 107.049072 0.547 110.999748 1.028 111.044044 0.481 119.048981 0.328 119.085579 1.283 120.057037 1.514 121.064713 73.290001 121.072929 0.781 121.085213 0.547 128.062561 0.352 128.999329 0.325 129.010132 6.293 133.064774 1.331 133.101196 0.368 138.969315 0.554 138.994461 100.0 139.005157 8.043 139.014465 0.461 139.020004 0.725 146.072678 0.475 156.021881 0.384 161.096146 17.072001 173.516937 0.367 173.528244 0.502 178.122894 0.996 189.091019 1.839 207.101669 4.244 276.078796 24.535999 316.109772 27.612 344.10376 1.15 362.114746 1.665 END IONS BEGIN IONS TITLE=CCMSLIB00010143912 PEPMASS=362.115 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=MCE-DRUG NAME=bezafibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143912 SCANS=14188 41.038563 0.68 43.017815 1.203 45.033405 0.718 51.022942 0.359 59.049011 5.127 69.033302 0.937 77.038437 1.183 87.043884 2.014 91.05407 5.628 93.033302 0.827 93.06974 10.444 95.049019 2.769 103.054123 7.011 105.044838 0.477 105.069588 0.584 107.049072 0.547 110.999748 1.028 111.044044 0.481 119.048981 0.328 119.085541 1.283 120.057022 1.514 121.064697 73.290001 121.073082 0.781 121.085213 0.547 128.062561 0.352 128.999329 0.325 129.010132 6.293 133.064774 1.331 133.101196 0.368 138.969315 0.523 138.994476 100.0 139.0056 8.043 139.020279 0.719 146.072678 0.475 156.021881 0.384 161.096329 2.335 173.516937 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010143913 PEPMASS=362.115 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=MCE-DRUG NAME=bezafibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143913 SCANS=14189 59.049122 1.944 69.03347 2.394 87.044014 4.086 119.085701 0.394 120.057098 0.438 121.064743 40.52 121.072731 0.618 138.96933 0.561 138.994461 100.0 139.003876 2.236 139.014465 0.468 139.01973 0.736 161.096146 17.309999 178.122879 0.771 189.091049 1.865 207.101837 2.775 276.078918 12.33 316.109894 14.062 END IONS BEGIN IONS TITLE=CCMSLIB00010143914 PEPMASS=362.115 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=MCE-DRUG NAME=bezafibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143914 SCANS=14190 59.049099 1.115 69.033432 3.814 79.020988 0.984 87.043907 5.225 121.064682 40.576 138.9944 100.0 139.003876 1.664 161.096069 19.771 173.528244 1.546 178.12291 3.068 189.090988 3.801 207.101562 13.072 276.078735 75.571999 316.109711 85.046997 344.10376 3.543 362.114746 5.127 END IONS BEGIN IONS TITLE=CCMSLIB00010143915 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143915 SCANS=14191 50.010902 1.295 50.01384 1.54 53.038601 1.517 56.049393 2.833 58.06514 0.898 65.038445 4.513 68.049416 10.92 69.057098 1.576 70.06501 2.237 75.022881 0.798 80.049477 0.881 84.965111 1.108 86.059959 4.282 89.038567 1.173 90.033813 1.899 92.0495 0.717 93.033348 1.526 95.049133 0.604 96.044365 0.59 102.033806 0.532 102.046379 0.581 103.054199 0.939 104.049408 0.52 105.044724 1.768 115.054245 0.56 116.036957 0.608 116.049454 1.51 117.044685 3.187 117.057312 1.791 118.052559 0.806 120.044128 0.455 128.049423 0.877 128.062103 1.072 129.044708 3.396 129.057281 0.74 129.069916 0.776 130.039963 0.766 130.05249 1.4 130.06514 5.089 131.060379 1.761 132.055603 1.221 134.059952 0.612 135.055283 1.624 139.054245 0.748 140.0495 3.992 141.057358 1.194 142.052597 1.885 143.047791 0.683 143.060425 1.651 144.055603 7.077 144.068253 1.045 145.076248 1.065 146.071304 0.996 149.703156 0.725 149.708862 0.587 149.711334 1.309 149.714706 3.98 149.717361 3.163 149.720459 0.529 149.72406 0.97 149.726532 0.765 149.734406 0.479 154.065109 2.129 155.060364 3.128 155.072952 0.647 156.055573 4.428 156.068207 4.613 156.080765 0.956 157.040009 1.225 157.063522 0.675 157.076035 10.704 158.07132 2.022 159.055344 0.712 159.091705 1.878 160.050461 0.897 166.052673 1.086 166.065414 1.103 167.060364 2.773 167.073212 0.536 168.055786 0.524 168.068375 2.46 169.051102 0.757 169.063507 2.997 169.076462 2.429 170.034836 1.086 170.058517 2.669 170.071548 3.066 170.084 0.832 171.066711 2.896 171.079269 1.024 172.050247 1.674 172.074661 2.537 173.518158 1.704 173.521515 0.933 173.523804 1.99 173.526367 1.089 174.06633 0.472 181.076157 2.699 182.058868 0.732 182.071381 1.99 182.084259 2.507 183.06662 1.983 183.079285 1.856 183.091949 5.869 184.050323 2.693 184.07399 1.92 184.087082 8.729 184.100266 5.695 185.071167 1.176 185.082428 0.772 185.095078 2.331 185.108139 1.071 186.066223 2.592 187.06163 9.69 188.049606 0.646 192.002487 7.988 193.063522 0.923 194.071442 9.336 195.066635 0.953 195.079224 3.123 196.050659 4.969 196.074081 1.757 197.045807 3.835 197.082397 5.965 199.061676 9.91 201.077347 3.955 209.082443 3.15 210.090271 3.159 211.061737 5.494 211.073792 0.697 211.086929 2.416 211.098053 13.799 212.082169 4.416 212.106018 19.146 213.1138 8.184 215.057266 1.356 216.068298 0.608 216.089767 0.586 219.997284 2.197 225.077621 2.919 229.07225 11.16 229.076599 0.521 229.108566 1.07 230.071457 1.802 232.087112 0.478 237.077469 4.128 239.078339 0.786 239.093018 100.0 244.08725 1.009 244.095551 0.662 245.082504 0.493 248.08139 1.335 257.103485 32.860001 258.102997 0.549 275.09259 1.071 288.089508 2.32 290.103973 1.671 302.104523 1.113 302.13913 1.462 328.120361 1.099 330.135773 4.108 390.05899 1.343 392.071167 1.191 404.073303 3.164 422.083099 5.604 432.10379 26.789 450.114044 77.271004 END IONS BEGIN IONS TITLE=CCMSLIB00010143916 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143916 SCANS=14192 50.010902 1.676 50.01384 1.994 56.049362 3.666 65.038376 5.84 68.049301 8.584 69.056923 2.04 70.06501 2.895 86.05986 1.424 93.033348 1.974 117.044502 1.917 130.05249 1.812 131.060349 2.279 143.060562 2.137 144.055527 9.158 145.076248 1.379 155.060333 4.048 156.055481 1.635 156.068237 5.238 157.0401 1.585 157.075928 6.459 158.07135 2.617 159.091705 2.43 166.065506 1.427 167.059921 1.412 168.068436 3.183 169.063507 3.879 169.076691 3.144 170.034836 1.406 170.058289 3.454 170.071777 3.968 171.066833 3.747 172.050247 2.166 172.075165 2.456 173.518158 2.205 173.523697 2.575 181.076141 1.698 182.071243 2.575 182.084763 2.775 183.066238 1.918 183.092163 7.595 184.050323 3.485 184.073013 2.485 184.087097 9.951 184.100647 7.37 185.095154 3.016 185.108597 1.386 186.066162 3.354 187.06163 12.54 192.002502 10.337 194.071487 6.093 195.079224 4.042 196.050674 6.431 196.073868 2.273 197.045761 4.963 197.082443 7.72 199.061691 12.825 201.077347 5.119 209.082428 4.076 210.090332 3.071 211.061783 7.111 211.098068 17.858 212.082169 5.715 212.106125 24.778 213.113953 6.311 215.057663 1.755 219.997253 2.843 225.077667 3.777 229.072495 10.687 237.077499 5.343 239.093262 79.946999 248.08139 1.728 257.103668 26.167 275.09259 1.387 288.089813 3.002 290.103973 2.162 302.104523 1.441 302.13913 1.892 328.120361 1.422 330.135956 5.317 390.05899 1.737 392.071167 1.541 404.073303 4.094 422.083099 7.253 432.104156 34.668999 450.114044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143917 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143917 SCANS=14193 56.049297 7.445 65.038376 11.861 68.049255 17.431999 69.056923 4.142 70.06498 5.88 86.05986 2.892 93.033348 4.01 117.044502 3.892 130.05249 3.68 131.060349 4.628 143.060562 4.34 144.055511 18.599001 145.076248 2.8 155.060333 8.221 156.055481 3.32 156.068237 10.638 157.0401 3.219 157.075897 13.117 158.07135 5.314 159.09166 4.935 166.065506 2.898 167.059921 2.868 168.068436 6.465 169.063507 7.876 169.076691 6.385 170.034836 2.855 170.058289 7.014 170.071793 8.057 171.066833 7.61 172.050247 4.398 172.075165 4.987 173.519028 3.625 181.076141 3.447 182.071243 5.229 182.084763 5.635 183.066238 3.896 183.092239 15.424 184.050156 7.076 184.073013 5.047 184.087112 20.209 184.100632 14.966 185.095154 6.125 186.066162 6.812 187.061584 25.466 192.002426 20.992001 194.071411 12.374 195.079224 8.208 196.050644 13.059 196.073868 4.617 197.045563 10.078 197.082504 15.677 199.061691 26.045 201.077347 10.395 209.082428 8.278 210.090454 6.236 211.061768 14.44 211.098068 36.264999 212.082336 7.838 212.10614 50.318001 213.113556 6.688 215.057663 3.564 219.997253 5.774 225.07753 7.67 229.07251 21.702999 237.077469 10.85 239.093292 100.0 248.08139 3.508 257.103638 23.906 288.089722 6.097 290.103638 4.038 302.105042 2.888 390.058167 3.528 404.073639 3.207 432.105835 6.881 END IONS BEGIN IONS TITLE=CCMSLIB00010143918 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143918 SCANS=14194 50.010902 1.676 50.01384 1.994 173.518036 2.205 173.522858 2.379 257.102783 2.594 432.103363 4.894 450.114044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143919 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143919 SCANS=14195 56.049469 2.896 68.049484 2.374 70.065071 2.088 144.055588 2.129 157.076004 2.225 159.091782 2.034 170.071732 2.209 173.517273 1.811 173.52446 3.221 183.091934 3.28 184.050537 3.274 184.087067 5.626 184.100677 3.857 185.108597 1.733 187.061737 6.612 192.002899 2.508 194.071762 2.345 196.050735 3.827 197.046005 5.129 197.082214 2.552 199.061661 7.763 210.090134 2.375 211.061798 3.135 211.098053 9.417 212.082062 7.148 212.106049 10.899 213.114151 7.894 225.077972 2.145 229.072479 10.753 237.07753 5.408 239.093246 100.0 257.10379 32.730999 275.09259 1.734 288.089966 1.999 290.104309 2.704 302.104034 1.802 302.13913 2.366 328.120361 1.778 330.135956 6.65 390.059875 2.084 392.071167 1.927 404.073181 5.121 422.083099 9.072 432.104126 43.365002 450.113678 5.966 END IONS BEGIN IONS TITLE=CCMSLIB00010143920 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143920 SCANS=14196 56.049297 7.445 65.038414 11.861 68.049286 17.431999 69.056923 4.142 70.06498 5.88 86.05986 2.892 93.033348 4.01 117.044502 3.892 130.05249 3.68 131.060349 4.628 143.060562 4.34 144.055511 18.599001 145.076248 2.8 155.060333 8.221 156.055481 3.32 156.068237 10.638 157.0401 3.219 157.075974 13.117 158.07135 5.314 159.09166 4.935 166.065506 2.898 167.059921 2.868 168.068436 6.465 169.063507 7.876 169.076691 6.385 170.034836 2.855 170.058289 7.014 170.071793 8.057 171.066833 7.61 172.050247 4.398 172.075165 4.987 181.076141 3.447 182.071243 5.229 182.084763 5.635 183.066238 3.896 183.092209 15.424 184.050156 7.076 184.073013 5.047 184.087158 20.209 184.100586 14.966 185.095154 6.125 186.066162 6.812 187.061615 25.466 192.002457 20.992001 194.071442 12.374 195.079224 8.208 196.050613 13.059 196.073868 4.617 197.045883 10.078 197.082565 15.677 199.061798 26.045 201.077347 10.395 209.082428 8.278 210.090454 6.236 211.061768 14.44 211.098129 36.264999 212.082336 7.838 212.10614 50.318001 213.113556 6.688 215.057663 3.564 219.997253 5.774 225.07753 7.67 229.07254 21.702999 237.077576 10.85 239.093323 100.0 248.08139 3.508 257.10379 23.906 288.089722 6.097 290.103638 4.038 302.105042 2.888 390.058167 3.528 404.073639 3.207 432.105835 6.881 END IONS BEGIN IONS TITLE=CCMSLIB00010143921 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143921 SCANS=14197 50.010902 1.676 50.01384 1.994 173.518036 2.205 257.102783 2.594 432.103363 4.894 450.113892 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143922 PEPMASS=450.114 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=MCE-DRUG NAME=asciminib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 INCHIAUX=VOVZXURTCKPRDQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143922 SCANS=14198 56.049469 2.896 68.049484 2.374 70.065071 2.088 144.055588 2.129 157.076004 2.225 159.091782 2.034 170.071732 2.209 173.517273 1.811 183.091934 3.28 184.050537 3.274 184.087067 5.626 184.100677 3.857 185.108597 1.733 187.061737 6.612 192.002899 2.508 194.071762 2.345 196.050735 3.827 197.046005 5.129 197.082214 2.552 199.061661 7.763 210.090134 2.375 211.061798 3.135 211.098053 9.417 212.082062 7.148 212.106049 10.899 213.114151 7.894 225.077972 2.145 229.07251 10.753 237.07753 5.408 239.093201 100.0 257.103729 32.730999 275.09259 1.734 288.089966 1.999 290.104309 2.704 302.104034 1.802 302.13913 2.366 328.120361 1.778 330.135956 6.65 390.059875 2.084 392.071167 1.927 404.073181 5.121 422.083099 9.072 432.103821 43.365002 450.113678 5.966 END IONS BEGIN IONS TITLE=CCMSLIB00010143923 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bemcentinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 INCHIAUX=KXMZDGSRSGHMMK-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143923 SCANS=14199 43.029224 0.796 48.468552 2.105 48.470745 1.625 56.367825 1.208 58.040051 1.134 65.038559 0.868 70.06501 1.53 72.080635 25.466999 80.049538 1.151 81.044823 0.685 84.080582 1.51 85.050858 2.298 91.05426 5.769 93.057465 0.81 95.049088 0.777 96.055664 1.972 98.058739 0.599 103.054268 0.829 104.049568 0.595 105.069893 0.491 106.065247 4.188 107.073051 2.001 113.038673 0.455 115.054268 4.836 116.049553 1.034 116.06208 3.541 117.057373 1.327 117.069923 0.913 118.065201 1.092 120.055763 0.446 123.06662 1.022 128.062225 2.866 129.057449 0.481 129.069962 8.699 130.065201 20.403 131.060547 0.481 131.073166 2.571 131.085617 36.487999 132.080841 1.053 135.066589 4.045 139.054245 1.951 140.049515 1.167 141.070007 6.649 142.065216 3.451 142.077927 5.847 143.073029 31.252001 143.085724 1.834 144.080902 2.752 144.093521 0.579 145.064987 0.409 145.076126 0.438 145.088669 2.065 146.071396 1.56 149.703522 0.619 149.707199 0.626 149.711182 1.189 149.712891 1.534 149.716034 3.038 149.719376 1.643 149.721146 0.995 149.724442 0.464 149.728104 0.446 152.062317 0.848 153.057419 0.415 153.070007 8.259 154.065247 7.037 154.077835 3.201 155.060516 3.647 155.07312 2.953 155.085587 47.380001 156.068451 0.414 156.080917 7.573 157.076157 0.775 157.088745 1.927 158.082947 0.763 158.096512 50.944 159.080536 0.646 159.104324 2.989 160.112076 3.199 161.096451 0.595 163.054321 0.519 164.049591 0.771 165.070053 3.241 166.065308 6.128 166.077911 1.901 167.07312 5.113 167.085754 2.678 168.068344 8.655 168.080978 25.695 169.076233 3.917 169.088852 2.019 170.071457 0.959 170.084076 0.979 170.096558 3.182 171.066681 0.626 171.079239 2.625 171.091965 1.405 172.087067 1.493 173.519699 1.322 173.521805 0.997 173.523788 1.912 173.526825 0.636 180.081055 7.267 181.07634 1.349 181.089005 1.441 182.071671 0.751 182.083939 3.733 182.096786 4.57 183.079437 2.102 183.091888 20.665001 183.104553 2.362 184.07608 1.905 184.08725 2.031 184.099854 2.74 185.094955 1.704 185.107666 4.006 186.091446 0.781 192.068542 0.603 193.076233 4.777 194.071564 0.522 194.084167 1.621 195.079407 0.587 195.091843 8.571 196.074554 0.924 196.087067 1.724 196.099716 1.431 197.082596 0.965 197.107529 11.286 198.09079 0.786 198.103012 2.298 199.110657 0.684 200.118408 6.962 207.091858 2.123 208.075027 0.587 208.087189 1.343 209.082642 0.855 209.095032 0.558 210.090393 1.025 210.102859 5.611 211.098053 1.239 211.110611 10.845 212.11853 12.717 220.087616 0.546 221.082581 0.868 222.102921 3.022 223.098358 0.521 223.110657 2.677 224.093521 1.291 224.117859 0.989 225.113846 5.976 226.121643 1.535 227.129288 3.046 231.186661 0.645 235.098297 0.988 236.093399 0.853 236.105835 4.387 237.101791 0.67 237.1138 34.474998 238.065063 0.434 249.057373 0.449 250.096695 0.429 250.108795 0.695 251.072891 0.675 251.116974 0.545 252.124649 42.417999 253.076202 0.486 262.065521 1.24 277.120178 3.669 279.135742 4.328 294.147186 0.436 336.150116 0.471 340.155975 1.524 363.160492 0.539 364.180511 0.547 365.164398 0.537 366.172211 1.456 377.175995 0.674 378.171173 0.691 379.190765 1.891 382.178009 2.204 394.202911 6.261 404.187164 2.582 407.186401 1.832 408.193451 7.364 419.198242 4.217 436.190247 0.466 436.224609 100.0 507.297699 56.266998 END IONS BEGIN IONS TITLE=CCMSLIB00010143924 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bemcentinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 INCHIAUX=KXMZDGSRSGHMMK-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143924 SCANS=14200 48.467857 2.105 48.470745 1.625 56.367825 1.208 70.06501 1.53 72.080635 25.466999 84.080582 1.51 85.050713 1.668 91.054214 1.465 96.055603 1.972 129.069717 1.387 130.065094 10.699 131.073181 2.571 131.085495 13.614 135.066498 3.05 141.069931 3.204 142.064987 1.703 142.077942 1.453 143.072937 12.329 143.085815 1.174 144.080902 1.256 145.088547 1.855 146.07132 0.988 153.069992 1.391 154.065231 3.393 155.085495 26.747 156.080933 2.808 158.082947 0.763 158.096451 50.944 159.104187 2.692 160.111969 3.199 165.070007 1.137 166.065262 1.853 167.072922 1.722 168.067795 1.94 168.080917 12.21 169.076111 1.072 170.096481 1.959 171.078949 0.973 172.08696 1.041 173.519196 1.322 173.524155 1.912 180.080948 2.82 182.083221 1.155 182.096878 2.186 183.091797 20.665001 184.100037 1.762 185.107712 4.006 193.075974 2.295 195.09166 5.119 197.107513 11.286 198.103195 1.53 200.118362 6.962 207.091583 1.699 210.102646 4.068 211.110443 9.284 212.118469 12.717 222.102829 2.436 223.110443 2.112 224.093674 1.291 224.117416 0.989 225.113861 5.976 226.121552 1.535 227.129227 3.046 231.186661 0.645 236.105469 3.023 237.113785 34.474998 252.124649 42.417999 277.120148 3.669 279.135742 4.328 366.172516 1.456 379.190002 1.891 382.178101 2.065 394.203064 6.261 404.187042 2.582 407.186951 1.832 408.193481 7.364 419.198517 4.095 436.224762 100.0 507.297699 56.266998 END IONS BEGIN IONS TITLE=CCMSLIB00010143925 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bemcentinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 INCHIAUX=KXMZDGSRSGHMMK-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143925 SCANS=14201 70.065079 2.482 72.08065 49.990002 84.080528 2.308 85.050713 3.273 91.054214 2.876 96.055603 3.87 129.069717 2.723 130.065109 21.000999 131.073181 5.046 131.085495 26.724001 135.066498 5.987 141.069931 6.29 142.064987 3.343 142.077942 2.853 143.072922 24.200001 143.085815 2.304 144.080902 2.466 145.088547 3.641 146.07132 1.94 153.069992 2.73 154.065231 6.66 155.08551 52.501999 156.080933 5.513 158.096436 100.0 159.104187 5.285 160.111969 6.28 165.070007 2.232 166.065262 3.637 167.072922 3.38 168.067795 3.808 168.080917 23.966999 169.076111 2.104 170.096481 3.845 171.078949 1.911 172.08696 2.044 173.519608 2.547 180.080948 5.536 182.083221 2.266 182.096878 4.291 183.091797 40.563999 184.100037 3.459 185.107712 7.863 193.075974 4.505 195.09166 10.049 197.107437 22.153999 198.103195 3.004 200.118454 13.667 207.091583 3.335 210.102692 7.986 211.110458 18.224001 212.118454 24.962 222.102829 4.782 223.110443 4.145 224.093674 2.534 224.117416 1.942 225.113953 11.73 226.121552 3.013 227.129227 5.978 236.105469 5.935 237.113739 67.672997 252.124619 83.263 277.120148 7.202 279.13562 8.496 366.172516 2.857 379.190002 3.713 382.177704 4.053 394.202881 12.29 404.185974 5.068 407.186371 3.595 408.193268 14.455 419.198395 8.038 436.224457 53.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010143926 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bemcentinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 INCHIAUX=KXMZDGSRSGHMMK-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143926 SCANS=14202 56.367825 2.147 173.518799 2.349 436.22525 1.57 507.297638 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143927 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bemcentinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 INCHIAUX=KXMZDGSRSGHMMK-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143927 SCANS=14203 48.467857 2.105 48.470745 1.625 70.064957 1.53 72.08062 24.410999 84.08062 1.51 130.064987 0.764 131.08548 0.813 143.073318 0.734 155.085358 2.243 158.082947 0.763 158.096497 10.789 168.080887 1.323 173.524155 1.912 183.091766 4.019 197.108215 1.281 200.118027 2.08 210.102371 0.781 211.110306 1.173 212.11853 3.458 225.11322 0.896 231.186661 0.645 237.114029 6.367 252.124725 13.173 279.136047 1.554 382.178772 1.221 394.203552 2.382 404.18924 1.23 407.188477 0.685 408.193695 6.516 419.198883 1.595 436.224854 100.0 507.298004 9.634 END IONS BEGIN IONS TITLE=CCMSLIB00010143933 PEPMASS=180.087 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=MCE-DRUG NAME="(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=FZHXIRIBWMQPQF-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143933 SCANS=14209 40.518341 0.29 41.038631 4.528 42.033863 6.437 43.017872 4.292 43.041725 0.457 43.054279 0.499 44.013142 0.467 44.0495 36.429001 44.051693 0.987 45.033485 3.335 46.028809 0.239 51.022968 0.423 53.038582 3.22 54.033852 3.301 55.017834 3.278 55.041687 0.345 55.054237 1.042 56.049461 16.528 56.052567 0.324 57.033466 4.07 57.057331 0.278 58.028725 1.999 58.065117 0.939 60.04435 32.609001 60.04924 0.629 61.010471 0.309 61.02837 3.225 67.041634 0.153 68.049431 4.441 68.997108 0.204 69.033424 10.145 69.057289 0.605 70.028679 1.058 70.065094 6.765 71.012756 0.259 71.049133 0.448 72.044327 68.373001 72.046715 0.677 72.048721 0.929 72.051422 0.776 72.053452 0.523 73.028328 0.934 74.060059 0.272 80.049438 3.79 81.03344 1.482 82.028725 0.424 83.012733 0.308 83.036545 0.225 84.044342 38.379002 84.046707 0.515 84.049782 0.722 84.053314 0.512 85.028351 17.438 85.052216 0.398 86.060005 3.1 87.044044 0.139 88.039314 0.22 89.998283 0.906 90.054932 1.567 91.039047 0.156 96.04435 12.717 97.007408 0.339 97.028389 3.631 97.052223 0.886 98.06002 9.157 99.00383 0.347 99.044044 0.948 100.039284 0.628 101.003105 3.163 101.023384 0.282 102.006363 2.042 102.054932 2.752 103.038971 0.422 108.044357 1.662 109.028412 0.724 110.995071 0.353 114.054962 4.797 115.039009 0.824 116.070618 0.864 120.000206 1.078 126.044151 0.301 126.05497 10.816 126.066124 0.304 127.038971 3.882 129.005692 0.352 132.065613 0.499 144.065613 21.830999 145.049606 1.574 149.715622 1.2 149.717987 0.152 157.011063 0.488 162.044724 0.481 162.068222 0.298 162.076233 100.0 162.084091 0.367 162.100815 0.535 162.108398 0.677 180.086899 7.703 END IONS BEGIN IONS TITLE=CCMSLIB00010143934 PEPMASS=180.087 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=MCE-DRUG NAME="(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=FZHXIRIBWMQPQF-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143934 SCANS=14210 40.517941 0.29 41.038544 3.207 42.033783 5.743 43.017784 4.253 43.054211 0.499 44.013031 0.417 44.049423 30.639 44.051693 0.987 45.033417 3.335 53.038467 2.837 54.033749 0.588 55.017712 2.996 55.054138 1.042 56.049358 13.168 56.052567 0.324 57.033363 3.462 58.028618 1.544 58.065033 0.722 60.044262 27.764 60.04924 0.629 61.010471 0.309 61.028271 3.046 68.049324 4.274 69.033302 7.453 70.028587 1.058 70.064949 4.546 72.044228 46.235001 72.048721 0.929 72.051422 0.776 72.053452 0.523 73.028214 0.934 80.049309 2.114 81.033272 1.372 84.044266 38.379002 84.049782 0.722 84.053314 0.512 85.028252 12.871 86.059914 2.236 89.998283 0.906 90.054855 1.19 96.044273 5.075 97.007408 0.339 97.028313 3.631 98.059937 9.157 99.00383 0.347 99.043991 0.948 101.003105 3.163 102.006363 2.042 102.054863 2.752 103.038918 0.422 108.044289 1.592 109.028336 0.724 110.995071 0.353 114.054916 4.797 115.038971 0.692 116.070572 0.864 120.000206 1.078 126.044151 0.301 126.054932 10.816 126.066124 0.304 127.038925 3.882 129.005692 0.352 132.065552 0.494 144.065643 21.830999 145.049606 1.574 149.715714 1.2 157.011063 0.488 162.044724 0.481 162.076233 100.0 162.100815 0.535 162.108398 0.677 180.086899 7.703 END IONS BEGIN IONS TITLE=CCMSLIB00010143935 PEPMASS=180.087 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=MCE-DRUG NAME="(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=FZHXIRIBWMQPQF-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143935 SCANS=14211 41.038532 10.465 42.033775 18.743 43.017784 13.881 43.054211 1.63 44.013031 1.361 44.049423 100.0 44.051693 3.223 44.052704 2.26 45.033417 10.884 53.038467 9.259 54.033749 1.921 55.0177 9.778 55.054142 3.399 56.049358 42.979 56.052567 1.057 57.03336 11.299 58.028614 5.041 58.065052 2.355 60.044235 67.287003 60.048016 1.341 61.028255 9.941 68.049309 13.95 69.033302 24.325001 70.028587 3.451 70.064926 14.839 72.044205 64.25 72.048737 1.182 73.028236 3.048 80.049294 6.899 81.033272 4.478 84.044228 20.451 85.028198 9.014 86.059891 1.821 89.998283 2.958 96.044243 6.882 97.007408 1.107 97.028336 4.948 98.059906 2.376 99.00383 1.132 END IONS BEGIN IONS TITLE=CCMSLIB00010143936 PEPMASS=180.087 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=MCE-DRUG NAME="(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=FZHXIRIBWMQPQF-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143936 SCANS=14212 40.517941 0.29 41.038601 0.31 44.049488 1.847 55.017868 0.471 56.0494 1.033 57.033321 0.539 60.044319 24.551001 60.049755 0.39 61.028324 1.011 68.0494 1.336 69.033348 1.517 70.065033 1.477 72.044273 34.209999 72.048592 0.554 72.051521 0.413 72.05352 0.386 80.049377 0.955 81.033318 0.735 84.044304 33.258999 84.049614 0.531 84.053474 0.412 85.028305 9.358 86.059998 1.276 90.054878 0.93 96.044296 4.623 97.028351 2.683 98.059952 6.639 99.044022 0.658 101.003105 3.163 102.006432 2.042 102.054871 2.752 108.044296 0.824 109.02832 0.724 110.995071 0.353 114.054939 3.983 115.039146 0.624 116.070534 0.838 120.000214 1.078 126.044151 0.301 126.054924 10.276 127.038895 3.882 132.065521 0.494 144.065613 21.830999 145.049591 1.574 157.010956 0.488 162.044724 0.481 162.076202 100.0 162.100815 0.535 162.108398 0.677 180.086914 7.703 END IONS BEGIN IONS TITLE=CCMSLIB00010143937 PEPMASS=180.087 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=MCE-DRUG NAME="(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=FZHXIRIBWMQPQF-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143937 SCANS=14213 41.038586 0.585 42.033882 0.712 43.017788 0.738 44.049408 6.418 45.033401 0.742 55.017654 1.186 55.054131 1.144 56.049343 4.152 57.033386 2.414 58.028633 1.187 58.064995 0.717 60.044228 55.181 60.047962 0.999 60.049721 1.251 61.010471 0.614 61.028259 3.174 68.049301 4.306 69.033272 5.698 70.064941 4.893 72.044205 91.891998 72.048798 1.846 72.051369 1.543 72.053406 1.04 73.028175 0.993 80.049294 2.85 81.033241 2.373 84.044235 76.278999 84.049911 1.435 84.053192 1.018 85.028229 25.582001 86.059875 4.444 90.05484 2.365 96.044258 10.086 97.028282 7.216 98.059921 18.198999 99.043968 1.883 101.003098 3.681 102.006195 1.719 102.054855 4.055 103.038918 0.839 108.044289 3.163 109.028343 1.402 114.054893 9.534 115.038811 1.376 116.07061 1.717 120.000198 1.745 126.054932 21.497999 126.066124 0.603 127.038956 7.531 129.005692 0.701 132.065598 0.789 144.065674 34.318001 145.049637 1.762 149.715714 2.385 157.0112 0.858 162.076309 100.0 180.086807 3.653 END IONS BEGIN IONS TITLE=CCMSLIB00010143938 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143938 SCANS=14214 43.017864 8.47 70.065102 4.247 79.054016 9.377 91.054062 19.844999 93.069794 13.86 95.085304 7.91 105.069725 21.916 107.08522 18.549999 117.06974 9.021 119.085678 17.969 121.064644 100.0 125.059494 12.927 126.127808 9.451 131.085373 8.781 133.101089 8.922 135.080322 26.443001 143.085373 8.253 145.064865 14.231 147.080353 13.694 149.706619 8.458 149.712509 12.545 149.715698 20.240999 149.718918 11.876 149.722488 7.561 149.724731 10.351 149.730591 5.646 159.080704 18.441999 161.096146 12.336 167.0858 4.359 171.08046 28.136999 173.514313 7.69 173.521423 4.88 173.52446 13.397 173.525757 9.678 173.52861 11.629 173.531403 7.554 179.085983 8.109 189.049301 5.579 191.085617 9.916 192.093567 16.235001 195.080765 13.899 202.077942 4.917 205.064865 7.082 207.117035 8.459 209.096329 8.491 210.104233 10.195 215.085861 6.301 216.093658 3.879 219.080826 8.157 220.088623 6.985 221.096573 5.91 225.127945 5.553 229.101471 5.136 235.112076 21.648001 237.12854 13.335 238.099167 12.668 245.096497 7.305 247.112137 7.602 253.12262 68.202003 259.111847 11.351 259.625397 59.152 260.119476 8.666 262.135681 8.718 273.129242 9.826 275.143677 10.441 277.159515 41.793999 279.138672 13.23 289.159149 7.665 295.170013 12.261 307.171783 11.765 309.149841 10.149 317.157623 8.737 335.165344 9.959 371.18573 11.68 END IONS BEGIN IONS TITLE=CCMSLIB00010143939 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143939 SCANS=14215 43.017864 8.47 79.054016 9.377 91.054062 19.844999 93.069794 13.86 95.085304 7.91 105.069725 21.916 107.08522 18.549999 117.06974 9.021 119.085663 17.969 121.064644 100.0 125.059494 12.927 131.085373 8.781 133.101089 8.922 135.080322 26.443001 143.085373 8.253 145.064865 14.231 147.080353 13.694 149.720123 7.604 159.080704 18.441999 161.096146 12.336 171.08046 28.136999 173.514313 7.69 173.524719 13.083 173.52861 11.629 173.531403 7.554 179.085983 8.109 195.081024 9.447 207.116959 8.459 209.096329 8.491 235.112152 21.648001 237.12854 13.335 253.12291 32.976002 259.625671 23.025 273.129242 9.826 275.143677 10.441 277.159973 24.419001 279.138672 13.23 289.159149 7.665 295.170013 12.261 307.171783 11.765 309.149841 10.149 317.157623 8.737 335.165344 9.959 371.18573 11.68 END IONS BEGIN IONS TITLE=CCMSLIB00010143940 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143940 SCANS=14216 43.017864 8.47 79.054016 9.377 91.054062 19.844999 93.069794 13.86 95.085304 7.91 105.069725 21.916 107.08522 18.549999 117.06974 9.021 119.085663 17.969 121.064667 100.0 131.085373 8.781 133.101089 8.922 135.08017 19.462 143.085373 8.253 145.064865 14.231 147.080658 13.694 159.08075 18.441999 161.096252 12.336 171.080505 28.136999 173.525421 13.083 179.085983 8.109 195.081024 9.447 207.116959 8.459 209.096329 8.491 235.111633 11.359 END IONS BEGIN IONS TITLE=CCMSLIB00010143941 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143941 SCANS=14217 121.064568 42.154999 135.080688 36.469002 171.080811 28.924 173.52861 35.731998 235.112076 55.094002 237.128418 40.972 253.123047 100.0 259.625549 68.959 273.129395 30.190001 275.143158 27.740999 277.159912 58.665001 279.139435 37.952 295.169403 37.672001 307.171783 36.148998 309.149841 31.184 335.166199 30.601 371.18573 35.887001 END IONS BEGIN IONS TITLE=CCMSLIB00010143942 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143942 SCANS=14218 121.064583 81.950996 125.059494 39.202999 135.080276 80.188004 147.07988 26.365 149.720123 23.059999 159.080627 29.545 161.096008 27.542999 171.080063 34.018002 173.514313 23.319 173.524017 39.471001 173.531403 22.908001 235.112503 65.650002 237.128723 26.073999 253.122772 100.0 259.625793 69.822998 273.129089 25.177999 275.144104 31.663 277.160004 74.053001 279.13797 40.119999 289.159149 23.243 295.170654 34.716999 317.157623 26.493999 335.164307 24.445 END IONS BEGIN IONS TITLE=CCMSLIB00010143943 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143943 SCANS=14219 43.017864 8.47 79.054016 9.377 91.054062 19.844999 93.069794 13.86 95.085304 7.91 105.069725 21.916 107.08522 18.549999 117.06974 9.021 119.085663 17.969 121.064659 100.0 131.085373 8.781 133.101089 8.922 135.08017 19.462 143.085373 8.253 145.064865 14.231 147.080658 13.694 159.08075 18.441999 161.096252 12.336 171.080505 28.136999 173.526276 13.083 179.085983 8.109 195.081024 9.447 207.116959 8.459 209.096329 8.491 235.111633 11.359 END IONS BEGIN IONS TITLE=CCMSLIB00010143944 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143944 SCANS=14220 121.064568 42.154999 135.080688 36.469002 171.080811 28.924 235.112076 55.094002 237.128418 40.972 253.123047 100.0 259.625732 68.959 273.129395 30.190001 275.143158 27.740999 277.159912 58.665001 279.139435 37.952 295.169403 37.672001 307.171783 36.148998 309.149841 31.184 335.166199 30.601 371.18573 35.887001 END IONS BEGIN IONS TITLE=CCMSLIB00010143945 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=MCE-DRUG NAME=diflorasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=WXURHACBFYSXBI-XHIJKXOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143945 SCANS=14221 121.064583 81.950996 125.059494 39.202999 135.080276 80.188004 147.07988 26.365 149.720123 23.059999 159.080627 29.545 161.096008 27.542999 171.080063 34.018002 173.524017 39.471001 235.112503 65.650002 237.128723 26.073999 253.122772 100.0 259.625946 62.445999 273.129089 25.177999 275.144104 31.663 277.160004 74.053001 279.13797 40.119999 289.159149 23.243 295.170654 34.716999 317.157623 26.493999 335.164307 24.445 END IONS BEGIN IONS TITLE=CCMSLIB00010143946 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=MCE-DRUG NAME=ENOXIMONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1 INCHI=InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) INCHIAUX=ZJKNESGOIKRXQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143946 SCANS=14222 42.033871 36.5 43.029163 0.272 44.979343 38.321999 45.987259 0.296 46.994965 0.922 51.022942 2.387 52.018196 0.843 53.038548 0.712 54.033863 0.499 55.017815 0.218 55.934395 0.692 57.934772 11.849 57.987156 0.621 61.010586 1.694 62.01841 1.823 62.989864 1.9 65.038513 0.423 68.979279 1.614 69.044632 84.989998 69.046867 0.784 69.04908 0.881 69.051216 1.12 75.94532 1.035 77.038498 10.09 79.021194 0.267 79.054115 30.427 79.056236 0.483 81.987099 2.317 85.064651 0.891 88.039337 0.59 89.038483 0.29 90.903183 1.084 91.054153 1.659 92.900253 7.674 92.903572 10.627 95.049049 10.686 97.010529 2.428 97.039574 5.302 102.914604 0.721 104.930252 1.0 105.044632 1.798 108.002724 11.524 110.910706 0.253 110.914108 0.345 119.917389 1.942 121.010597 0.571 122.018471 0.253 122.940826 1.064 123.026237 9.884 125.034523 70.880997 125.036934 0.913 125.039825 0.614 125.045197 0.491 134.940781 0.337 135.997681 0.813 137.927948 8.353 138.935806 2.617 141.036896 4.102 143.045151 64.838997 143.047791 0.739 143.051636 0.484 147.923416 0.591 149.714859 0.754 149.717712 0.574 151.014008 0.686 151.02121 100.0 151.032135 0.667 152.951431 4.549 155.890549 2.421 155.893616 3.514 156.946304 0.842 159.006775 0.728 161.002502 0.593 168.917282 0.448 170.914093 3.476 170.917511 19.298 170.962036 0.315 170.986969 0.284 173.519196 0.478 173.523758 0.438 173.901154 0.86 173.903076 3.302 186.927963 0.693 187.001633 0.847 188.924622 1.473 188.927582 16.805 188.997955 0.778 206.938644 1.495 211.943512 0.494 249.069412 43.518002 END IONS BEGIN IONS TITLE=CCMSLIB00010143947 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=MCE-DRUG NAME=ENOXIMONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1 INCHI=InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) INCHIAUX=ZJKNESGOIKRXQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143947 SCANS=14223 42.033741 18.462 44.979225 17.166 46.994816 1.089 57.934589 3.86 61.010502 1.894 62.018356 2.811 62.989685 0.687 69.044502 89.887001 69.04908 1.358 69.051216 1.727 79.053978 15.426 85.064651 1.374 88.039337 0.91 92.903358 1.843 95.048798 1.179 97.010376 0.982 97.03952 5.869 119.917419 1.706 122.940849 1.641 123.026207 5.983 125.034576 60.535 125.045197 0.758 137.927979 10.249 138.935974 2.358 141.036926 6.326 143.045181 100.0 151.021255 85.602997 151.031876 1.023 152.951477 3.304 155.892303 3.11 156.946304 1.298 159.006775 1.123 161.002609 0.914 168.917282 0.691 170.917053 16.861 173.519196 0.736 173.903259 5.093 186.927963 1.069 187.001633 1.306 188.927414 25.917999 188.998108 1.2 206.938644 2.305 211.943512 0.762 249.069412 67.116997 END IONS BEGIN IONS TITLE=CCMSLIB00010143948 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=MCE-DRUG NAME=ENOXIMONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1 INCHI=InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) INCHIAUX=ZJKNESGOIKRXQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143948 SCANS=14224 62.018459 1.115 69.044807 2.131 85.064812 1.374 97.039864 1.075 125.034622 36.965 143.045197 100.0 151.021286 59.544998 170.91716 10.163 173.519196 0.736 186.927963 1.069 187.001633 1.306 188.927383 25.917999 188.998108 1.2 206.938644 2.305 211.943512 0.762 249.069427 67.116997 END IONS BEGIN IONS TITLE=CCMSLIB00010143949 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=MCE-DRUG NAME=ENOXIMONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1 INCHI=InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) INCHIAUX=ZJKNESGOIKRXQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143949 SCANS=14225 42.03373 20.539 44.979225 19.097 46.994816 1.212 57.934589 4.295 61.010422 2.107 62.018219 3.127 62.989685 0.764 69.044479 100.0 69.04908 1.511 69.051216 1.921 79.053978 17.160999 85.064453 1.001 92.903358 2.05 95.048798 1.311 97.010376 1.092 97.039383 6.529 119.917419 1.898 122.940849 1.826 123.026184 6.656 125.034454 19.624001 125.045197 0.843 137.927979 11.402 138.935837 2.623 141.036957 7.038 143.045135 32.611 151.02124 30.556 151.031876 1.138 152.951401 2.059 155.892136 3.46 156.946823 1.444 159.006775 1.249 161.002609 1.017 170.916473 1.882 173.90329 5.666 188.927475 1.421 END IONS BEGIN IONS TITLE=CCMSLIB00010143950 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=MCE-DRUG NAME=ENOXIMONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1 INCHI=InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) INCHIAUX=ZJKNESGOIKRXQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143950 SCANS=14226 42.033905 1.27 61.010616 1.469 62.018528 1.774 69.044685 10.394 85.064629 1.497 88.039337 1.005 97.039642 3.784 123.02636 1.104 125.034592 66.859001 138.936325 1.011 141.036789 1.446 143.045166 100.0 151.021225 94.544998 152.951523 3.649 155.892975 0.86 156.945343 0.767 168.917282 0.763 170.917038 18.622 173.903061 1.059 188.927475 17.636999 249.069351 17.128 END IONS BEGIN IONS TITLE=CCMSLIB00010143951 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143951 SCANS=14227 51.022934 0.506 53.038567 0.229 54.033836 0.381 55.017765 0.262 61.010498 0.473 65.038528 0.516 70.76619 0.24 74.096054 2.215 77.038506 3.192 78.033714 0.159 80.013031 0.171 91.054146 0.575 92.049408 0.587 93.057159 0.31 95.049065 2.665 96.04435 0.263 104.0494 0.625 105.033386 1.817 105.044624 0.529 110.059967 0.183 110.999458 0.103 116.049408 0.108 117.057251 0.707 118.065041 0.467 120.044373 0.11 127.041534 0.204 128.049332 1.276 129.010117 0.368 129.057281 0.166 130.977112 0.275 132.044235 0.184 138.010422 0.972 139.005676 0.182 139.054169 0.105 142.05246 0.17 142.064972 0.277 143.060547 0.115 144.06813 0.206 146.059998 0.32 149.712067 0.301 149.715485 0.594 149.71814 0.366 149.726761 0.173 150.010422 0.607 151.01828 0.673 151.054123 0.16 152.049255 0.162 152.062042 0.173 153.044556 0.233 153.057251 0.509 153.949326 0.598 154.065033 1.802 155.072708 0.116 160.039246 0.215 162.010513 0.916 163.005676 0.165 163.01825 11.152 163.054153 0.133 164.026093 1.825 164.061981 0.165 165.06987 1.136 166.06514 0.754 166.077484 0.109 167.01326 0.172 167.072998 6.818 168.068176 0.474 168.080948 1.142 169.064774 0.153 170.060028 0.18 171.055252 0.158 171.959717 0.343 173.521729 0.235 173.524078 0.34 173.526108 0.267 175.054276 0.111 176.026154 0.152 176.049591 0.133 176.062088 0.235 177.021805 0.112 177.034042 8.916 177.057373 0.633 178.029236 0.397 178.041687 0.13 178.06517 0.394 179.037094 3.486 179.060486 0.13 179.072876 0.368 180.021103 0.294 180.080795 1.079 181.052048 0.121 188.026199 6.645 188.049377 0.164 189.021469 2.749 189.034119 0.208 189.057327 0.167 190.029205 0.149 190.041763 0.142 190.06514 1.027 190.980942 0.33 191.072983 1.935 192.068207 0.539 192.08075 3.194 193.065018 0.129 193.076111 0.183 193.088608 3.557 194.060074 0.347 194.084015 0.184 195.00827 0.119 200.026077 0.3 201.034073 2.462 201.057373 0.528 202.029282 0.168 202.041962 3.118 202.065186 0.838 203.037048 0.737 203.04982 0.444 203.060486 0.717 203.073044 2.988 204.055878 0.19 204.068405 0.802 204.080933 2.665 205.016434 0.207 205.076111 4.552 205.088699 0.378 206.084061 0.114 212.026276 0.108 213.034027 0.364 214.029572 0.129 214.042023 2.371 215.037216 1.541 215.049744 0.387 215.060562 0.104 216.021225 0.203 216.044998 0.901 216.068481 0.415 217.029053 0.392 217.076202 0.891 218.084045 3.881 219.091858 15.688 220.075912 1.02 220.099731 5.028 221.083923 0.589 225.034103 0.115 226.029419 0.202 226.041977 0.269 227.037003 0.263 227.049759 0.57 228.057693 4.542 228.06839 0.162 229.053024 0.651 229.076202 1.162 230.036682 0.122 230.083923 0.403 231.068268 0.161 231.092072 0.232 233.070862 0.147 233.98703 0.845 238.042084 3.443 239.037323 3.067 239.049759 0.441 240.04512 3.602 240.057846 0.152 241.052811 0.201 244.04039 0.699 247.086746 0.975 248.09465 2.675 251.997177 0.27 252.045135 0.138 253.052841 6.126 254.060699 1.858 255.068436 14.94 256.05249 2.342 265.053192 0.521 266.036682 0.335 266.061035 0.63 267.031921 0.181 267.044739 0.419 268.040161 1.519 277.977448 0.417 281.047821 0.242 282.055603 1.042 283.035706 0.263 283.045044 0.684 283.048676 0.399 283.063538 100.0 283.077911 0.62 283.082001 0.595 283.087219 0.239 283.092407 0.162 283.136078 0.328 356.152679 1.392 END IONS BEGIN IONS TITLE=CCMSLIB00010143952 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143952 SCANS=14228 54.03384 0.433 55.017704 0.532 61.010498 0.961 74.096054 4.496 105.033157 0.766 130.977112 0.558 149.712433 0.611 153.949326 1.213 163.017944 0.784 164.025818 0.677 167.073074 1.85 168.081528 0.478 171.959717 0.695 173.521881 0.477 173.524002 0.658 173.526108 0.543 177.034119 3.443 179.037201 1.77 188.026352 2.75 189.021759 0.619 190.980942 0.669 193.088577 0.518 201.034134 1.704 202.042084 3.063 203.073151 0.809 204.081375 0.72 205.076309 0.646 214.042572 0.871 219.092224 4.781 220.076523 0.426 220.100021 4.867 221.084412 0.701 228.057968 3.193 229.053696 0.46 233.98703 1.715 238.042435 3.288 239.038681 0.701 240.045593 2.266 244.04129 0.676 247.08699 1.05 248.094986 2.548 251.997177 0.549 253.053528 1.435 254.061325 1.67 255.068863 12.44 256.053131 1.396 265.054474 0.464 266.06189 0.662 267.044739 0.714 268.04071 1.575 277.977448 0.847 282.055695 1.037 283.035706 0.533 283.06366 100.0 283.136078 0.667 356.152679 2.826 END IONS BEGIN IONS TITLE=CCMSLIB00010143953 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143953 SCANS=14229 54.03384 0.983 55.017704 1.209 61.010498 2.183 74.096176 6.642 105.033157 1.74 130.977112 1.268 153.949387 2.756 163.017944 1.781 164.025818 1.539 167.073074 4.204 168.081528 1.085 171.959778 1.208 173.521881 1.084 177.034119 7.825 179.037201 4.023 188.026352 6.248 189.021759 1.406 193.088577 1.177 201.034134 3.872 202.042084 6.961 203.073151 1.838 204.081375 1.635 205.076309 1.467 214.042572 1.98 219.092224 10.864 220.076523 0.969 220.100021 11.061 221.084412 1.592 228.057968 7.257 229.053696 1.045 238.042435 7.472 239.038681 1.592 240.045593 5.15 244.04129 1.537 247.08699 2.387 248.094986 5.79 253.053528 3.262 254.061325 3.796 255.068863 28.271 256.053131 3.173 265.054474 1.054 266.06189 1.505 267.044739 1.624 268.04071 3.578 282.055695 2.356 283.035706 1.211 283.064209 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143954 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143954 SCANS=14230 74.095993 4.496 153.949249 0.967 171.959671 0.695 173.524002 0.658 190.980759 0.669 233.987076 0.915 283.063477 100.0 283.136017 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010143955 PEPMASS=356.152 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=MCE-DRUG NAME=amodiaquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143955 SCANS=14231 74.096031 3.797 149.712433 0.646 173.526108 0.574 190.98114 0.63 233.987015 1.812 251.997177 0.58 277.977448 0.895 283.063599 100.0 283.136108 0.705 356.152679 2.986 END IONS BEGIN IONS TITLE=CCMSLIB00010143956 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143956 SCANS=14232 40.532043 0.315 42.033894 1.483 51.023014 0.43 53.038605 0.457 54.033855 0.308 55.017895 0.375 56.031261 0.472 63.022911 0.353 65.038559 1.254 66.033791 5.096 67.029045 7.366 67.041634 0.388 77.038544 1.163 78.046371 0.694 79.054184 2.14 80.049431 2.04 81.06974 1.48 82.065094 1.853 87.022888 0.389 89.038528 0.615 90.046356 1.273 91.054199 7.704 92.049553 0.239 92.062019 0.335 93.057281 1.013 93.069771 0.249 94.065041 0.381 95.04911 2.699 95.060333 0.612 98.015053 0.369 102.046371 0.365 103.054207 1.839 104.049431 0.629 105.044716 0.368 105.057259 1.687 105.069855 0.651 106.065086 1.227 107.060326 3.065 107.072929 0.499 108.068184 0.647 111.022919 0.24 113.038521 0.424 115.054192 1.072 116.049469 0.666 117.057281 7.944 118.065094 3.467 119.072922 4.698 120.080704 1.578 121.088524 0.324 124.086723 0.696 125.0709 10.431 126.046318 0.631 127.054169 0.264 128.049271 0.228 128.061966 0.52 130.06514 6.78 131.072968 3.61 132.08078 15.643 133.088547 0.875 134.07132 0.452 134.09639 6.349 135.104202 3.067 136.075714 0.228 136.08699 0.234 136.11203 1.889 139.054214 1.432 140.049438 0.474 141.069931 0.297 145.064606 0.35 146.09642 19.212999 146.099136 0.298 147.097321 0.373 147.104202 55.23 147.107773 0.23 147.111053 0.411 148.086914 0.415 148.111938 1.745 149.082169 1.715 149.119888 22.784 149.704376 0.224 149.708527 0.345 149.711319 0.407 149.71286 0.788 149.71608 2.033 149.719772 0.441 149.7229 0.234 149.725845 0.316 150.046402 1.222 150.127731 6.184 151.054199 0.226 151.062683 0.304 152.062027 2.731 153.057129 0.243 153.06987 0.596 154.065094 0.727 156.080887 0.303 158.096634 0.308 162.090012 2.997 162.117538 0.217 162.119766 0.753 162.127716 100.0 162.135712 0.666 162.13797 0.209 162.144394 0.383 163.054352 1.031 163.097855 7.954 164.062042 0.374 165.069931 1.743 166.065262 0.948 167.073074 1.911 168.080978 0.669 169.064911 0.278 170.096649 0.381 173.515503 0.518 173.518021 0.704 173.52153 0.512 173.524078 0.998 173.526993 0.84 173.53038 0.651 174.127899 2.795 175.097916 27.259001 176.062134 0.402 176.107437 0.716 178.077682 0.362 179.092804 3.118 180.080826 0.825 181.088654 0.384 182.096649 0.849 186.12796 0.71 188.1436 3.552 192.080872 0.309 193.088745 0.446 194.096542 0.434 196.112198 1.094 197.119965 1.968 199.135986 0.772 200.143341 2.491 202.077866 0.327 203.073059 0.301 203.092911 18.757999 204.081009 0.876 206.096603 0.721 207.104462 0.547 208.112274 0.647 209.119705 0.23 210.12796 0.441 212.139038 0.361 212.14357 25.91 213.151535 1.408 214.158997 1.344 219.124146 4.635 222.128036 0.813 223.135788 1.09 224.143646 0.633 225.151321 0.506 226.159302 1.163 229.072266 3.827 234.12822 0.277 235.135895 0.24 236.143356 0.927 237.151459 0.82 238.159256 3.135 239.167114 1.869 240.174713 1.108 242.190552 2.742 243.198029 0.589 250.159241 1.859 251.154388 0.27 252.17485 2.122 253.1828 0.494 256.131958 0.625 256.205475 0.837 258.221802 1.326 264.174805 1.69 265.182739 1.332 266.190552 1.705 267.198547 0.967 268.206116 1.085 278.190704 0.245 280.206329 11.246 281.214111 2.49 284.201324 1.164 293.175873 0.666 311.187653 0.801 325.16684 1.142 374.233795 1.948 442.296844 7.517 460.307251 2.102 486.286224 0.749 504.296417 14.337 END IONS BEGIN IONS TITLE=CCMSLIB00010143957 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143957 SCANS=14233 56.031261 0.938 79.054138 1.466 81.06974 2.943 124.086662 1.385 125.0709 2.407 135.10405 1.68 136.111984 2.131 147.104111 4.569 148.111771 2.164 149.119858 45.317001 150.127701 8.2 162.089935 5.96 162.12767 100.0 162.144394 0.761 163.09787 8.047 173.515503 1.031 173.518021 1.399 173.527679 1.671 173.53038 1.294 174.127899 5.56 175.097931 35.407001 176.107437 1.425 179.092789 6.201 186.128296 1.224 188.143616 7.065 199.136383 1.023 200.143265 4.178 203.092926 37.308998 212.14357 22.424999 213.151825 2.128 214.158844 2.674 219.124146 9.219 226.15921 1.31 229.072266 7.611 238.159286 2.783 239.167221 1.796 240.174484 1.877 242.190552 5.455 243.198029 1.171 252.174881 1.448 256.131958 1.243 256.205475 1.665 258.221802 2.637 266.190704 1.744 267.1987 1.723 268.206329 2.158 280.206482 14.776 281.214111 4.953 284.201324 2.314 293.175873 1.324 311.187653 1.593 325.16684 2.272 374.233704 3.838 442.297119 14.951 460.307251 4.18 486.286224 1.49 504.296417 28.516001 END IONS BEGIN IONS TITLE=CCMSLIB00010143958 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143958 SCANS=14234 79.054138 1.466 81.06974 2.943 124.086662 1.385 125.0709 2.407 135.10405 1.68 136.111984 2.131 147.104111 4.569 148.111801 2.164 149.119843 45.317001 150.127701 8.2 162.089935 5.96 162.12767 100.0 162.144394 0.761 163.097839 8.047 173.527679 1.671 174.127792 5.56 175.097916 35.407001 176.106888 1.425 179.092789 6.201 186.128296 1.224 188.14357 7.065 199.136383 1.023 200.143234 4.178 203.09288 35.710999 212.143555 22.424999 213.151596 2.128 214.158844 2.674 219.124054 9.219 226.15921 1.31 229.07222 6.877 238.159286 2.783 239.167221 1.796 240.174484 1.877 242.190353 5.455 252.174881 1.448 256.131958 1.243 256.204956 1.543 258.222168 1.865 266.190704 1.744 267.198517 1.207 280.20639 14.776 281.213898 2.436 284.201141 1.616 293.175934 1.201 374.233124 1.515 442.297119 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010143959 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143959 SCANS=14235 56.031261 3.291 162.126938 7.6 173.518036 4.907 173.53038 4.538 442.297607 6.107 460.307068 14.659 486.286072 5.225 504.296417 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143960 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143960 SCANS=14236 148.111725 1.763 149.119919 15.995 150.127716 7.43 162.127701 100.0 163.097916 8.55 173.515503 1.278 173.518005 1.637 174.128235 2.14 175.098038 8.275 176.108322 1.113 188.143723 2.791 200.143356 2.484 203.092972 46.252998 212.1436 12.229 213.152176 1.747 219.124252 9.586 229.072311 9.436 242.190781 6.0 243.198029 1.451 256.205963 2.065 258.221527 3.27 267.198822 2.135 268.206329 2.676 280.206604 13.207 281.214203 6.14 284.201447 2.869 293.175812 1.641 311.187653 1.975 325.16684 2.816 374.233917 4.758 442.297058 18.535 460.307495 4.431 486.286407 1.793 END IONS BEGIN IONS TITLE=CCMSLIB00010143961 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143961 SCANS=14237 79.054138 1.466 81.069801 2.943 124.086662 1.385 125.070869 2.407 135.10405 1.68 136.111984 2.131 147.104172 4.569 148.111664 2.164 149.119843 45.317001 150.127716 8.2 162.089905 5.96 162.12764 100.0 163.097824 8.047 174.127747 5.56 175.097855 35.407001 176.106888 1.425 179.092773 6.201 186.128296 1.224 188.143448 7.065 199.136383 1.023 200.143204 4.178 203.092819 35.710999 212.143448 22.424999 213.151581 2.128 214.158981 2.674 219.124039 9.219 226.15889 1.31 229.072113 6.877 238.159393 2.783 239.167221 1.796 240.174484 1.877 242.190186 5.455 252.174881 1.448 256.131958 1.243 256.204956 1.543 258.222137 1.865 266.190704 1.744 267.198517 1.207 280.206177 14.776 281.213745 2.436 284.201385 1.616 293.175934 1.201 374.233124 1.515 442.297119 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010143962 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143962 SCANS=14238 56.031261 3.291 162.126938 7.6 173.53038 4.538 442.297607 6.107 460.306366 14.659 486.286072 5.225 504.295837 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143963 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Filibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 INCHIAUX=SLVAPEZTBDBAPI-GDLZYMKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143963 SCANS=14239 148.111725 1.763 149.119919 15.995 150.127716 7.43 162.127686 100.0 163.0979 8.55 173.518005 1.637 174.128189 2.14 175.098083 8.275 176.108322 1.113 188.143616 2.791 200.143356 2.484 203.092941 46.252998 212.143539 12.229 213.152176 1.747 219.124298 9.586 229.072205 9.436 242.190781 6.0 243.198029 1.451 256.205963 2.065 258.22168 3.27 267.198822 2.135 268.206329 2.676 280.206482 13.207 281.214111 6.14 284.201447 2.869 293.175812 1.641 311.187653 1.975 325.16684 2.816 374.233917 4.758 442.296844 18.535 460.307373 4.431 486.286407 1.793 END IONS BEGIN IONS TITLE=CCMSLIB00010143964 PEPMASS=267.186 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=MCE-DRUG NAME=desipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143964 SCANS=14240 41.03854 0.257 42.033791 0.49 44.049419 27.436001 44.051655 0.772 44.053902 0.26 46.995068 0.071 56.049412 0.714 56.964657 0.271 57.057186 2.839 61.01059 0.306 62.018349 0.382 63.022945 0.124 63.997696 0.258 65.038536 0.09 70.064919 0.327 72.075523 0.458 72.080544 100.0 72.08535 1.918 72.087784 2.033 72.08992 1.004 72.092613 0.426 72.095276 0.24 79.021088 1.073 87.022934 0.135 89.038597 0.365 90.046417 0.379 91.054199 0.585 105.069756 0.19 106.065132 0.14 111.022987 0.115 113.038506 0.132 115.054237 0.457 118.065178 0.204 126.046265 0.096 130.064972 0.152 134.096359 0.325 137.038605 0.093 139.054321 0.448 140.049576 0.241 144.080933 0.069 144.947144 0.443 149.700394 0.07 149.708252 0.136 149.715134 0.348 149.717422 0.276 149.724747 0.142 149.73172 0.069 150.046478 0.325 151.054199 0.068 152.062119 0.393 163.054382 0.181 164.049713 0.072 164.06218 0.122 165.070053 1.876 166.065353 0.198 166.07785 0.351 167.073135 0.894 173.52037 0.161 173.5224 0.126 173.524933 0.157 177.057404 0.077 178.077866 0.219 179.08577 0.071 180.08107 0.662 181.088745 0.13 189.057632 0.105 190.065369 0.301 191.073135 1.889 192.080933 2.975 193.088821 10.81 194.096771 0.777 195.104507 0.54 196.112244 1.354 204.081055 0.298 206.096497 0.234 206.962128 0.193 207.038528 0.207 207.104401 0.156 207.961639 0.206 208.112411 12.072 220.112457 0.329 224.024246 0.214 236.143829 3.556 267.186523 4.751 END IONS BEGIN IONS TITLE=CCMSLIB00010143965 PEPMASS=267.186 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=MCE-DRUG NAME=desipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143965 SCANS=14241 41.03854 0.257 42.033791 0.49 44.049419 27.436001 44.051655 0.772 44.053902 0.26 56.049412 0.714 56.964657 0.271 57.057186 2.839 61.010551 0.306 62.018307 0.382 63.997623 0.221 70.064919 0.327 72.075523 0.458 72.080544 100.0 72.08535 1.918 72.087784 2.033 72.08992 1.004 72.092613 0.426 72.095276 0.24 79.021019 1.073 91.0541 0.378 105.069756 0.19 118.065224 0.204 130.064972 0.152 134.096359 0.325 144.947083 0.443 173.519806 0.161 180.081161 0.662 192.081558 0.131 193.089035 7.04 194.096848 0.777 195.104568 0.332 196.11232 0.576 206.096146 0.234 206.962128 0.193 207.038528 0.207 207.961639 0.206 208.112579 5.29 220.112457 0.329 224.024246 0.214 236.144043 2.209 267.186523 4.751 END IONS BEGIN IONS TITLE=CCMSLIB00010143966 PEPMASS=267.186 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=MCE-DRUG NAME=desipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143966 SCANS=14242 41.03854 0.593 42.033791 1.132 44.049442 63.415001 44.051647 1.785 44.052818 1.378 44.053902 0.601 56.049412 1.65 56.964657 0.626 57.057209 6.563 61.010544 0.707 62.018356 0.883 63.997623 0.51 70.064919 0.756 72.075531 0.441 72.080612 100.0 72.085297 1.215 72.087891 1.717 72.089928 0.893 79.021095 2.151 91.0541 0.874 105.069756 0.439 118.065224 0.472 130.064972 0.352 134.09639 0.477 180.081161 1.53 192.081558 0.302 193.089035 16.271999 194.096848 1.795 195.104492 0.767 196.112579 0.591 206.096146 0.541 208.112732 8.253 220.112457 0.76 224.024246 0.495 END IONS BEGIN IONS TITLE=CCMSLIB00010143967 PEPMASS=267.186 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=MCE-DRUG NAME=desipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143967 SCANS=14243 44.049347 11.55 44.05167 0.501 44.052689 0.35 57.057091 0.724 61.010563 0.281 62.018227 0.385 72.08046 100.0 72.085281 2.113 72.087677 2.24 72.089912 0.875 72.092545 0.466 72.09539 0.264 79.02092 1.182 134.096451 0.282 144.947006 0.488 193.088821 0.273 195.10466 0.313 196.11235 0.635 208.112381 5.827 236.14389 1.763 267.185608 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010143968 PEPMASS=267.186 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=MCE-DRUG NAME=desipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143968 SCANS=14244 44.049454 4.887 57.057201 0.311 62.018353 0.194 72.075516 0.458 72.080597 100.0 72.085487 1.209 72.087852 1.782 72.089928 1.004 72.092674 0.426 72.095146 0.202 79.021057 1.044 134.096252 0.325 144.94725 0.224 173.519806 0.161 196.112091 0.363 206.962128 0.193 207.038528 0.207 207.961639 0.206 208.112732 2.925 236.14415 2.209 267.186584 4.751 END IONS BEGIN IONS TITLE=CCMSLIB00010143969 PEPMASS=287.09 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=MCE-DRUG NAME=Azvudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O INCHI=InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1 INCHIAUX=KTOLOIKYVCHRJW-XZMZPDFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143969 SCANS=14245 40.018288 6.444 41.026188 0.037 42.033916 6.021 43.017784 0.687 43.029175 0.884 44.013184 0.571 52.018242 12.582 58.028614 0.238 63.023918 1.071 67.029091 8.876 67.031151 0.081 68.013107 6.969 68.015221 0.065 69.008369 0.31 69.044701 11.155 69.046944 0.115 71.023979 0.712 79.021011 0.104 85.039711 0.075 94.040016 5.957 94.043526 0.062 95.020142 0.075 95.024002 38.442001 95.026817 0.443 95.029999 0.135 112.032005 0.3 112.035713 0.043 112.040245 0.103 112.045967 0.572 112.050499 100.0 112.054131 0.991 112.057693 1.039 112.064331 0.644 112.066345 0.042 112.068581 0.525 112.070786 0.04 112.073914 0.227 112.078918 0.116 113.034676 0.08 140.045288 0.09 149.722839 0.109 184.051575 0.088 202.062256 0.094 287.090912 1.034 END IONS BEGIN IONS TITLE=CCMSLIB00010143970 PEPMASS=287.09 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=MCE-DRUG NAME=Azvudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O INCHI=InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1 INCHIAUX=KTOLOIKYVCHRJW-XZMZPDFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143970 SCANS=14246 42.033783 0.748 43.017784 1.113 52.018108 0.461 58.028614 0.386 63.023918 1.735 67.02887 0.782 68.012878 0.694 69.044533 6.117 71.023827 0.295 79.021011 0.169 94.039841 2.554 95.023804 15.289 95.030251 0.219 112.032005 0.486 112.040245 0.167 112.050369 100.0 112.058182 1.683 112.064331 1.043 112.068581 0.85 112.073914 0.368 112.078918 0.187 140.045288 0.146 149.722839 0.176 184.051575 0.143 202.062256 0.152 287.090912 1.675 END IONS BEGIN IONS TITLE=CCMSLIB00010143971 PEPMASS=287.09 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=MCE-DRUG NAME=Azvudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O INCHI=InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1 INCHIAUX=KTOLOIKYVCHRJW-XZMZPDFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143971 SCANS=14247 42.033783 1.245 43.017784 1.854 52.018108 0.768 63.023911 2.889 67.02887 1.302 68.012878 1.156 69.044533 10.188 71.023827 0.491 94.039841 4.254 95.023796 25.465 95.030251 0.365 112.032036 0.358 112.040245 0.279 112.050369 100.0 112.058464 1.941 112.064224 1.009 112.068626 0.92 112.073807 0.344 END IONS BEGIN IONS TITLE=CCMSLIB00010143972 PEPMASS=287.09 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=MCE-DRUG NAME=Azvudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O INCHI=InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1 INCHIAUX=KTOLOIKYVCHRJW-XZMZPDFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143972 SCANS=14248 58.028629 0.349 63.023945 1.124 79.020912 0.179 95.023964 0.197 112.032051 0.396 112.050369 100.0 112.05822 1.779 112.064377 1.016 112.068565 0.899 112.073952 0.382 112.078903 0.176 140.045288 0.155 184.051575 0.151 202.062256 0.16 287.091003 1.771 END IONS BEGIN IONS TITLE=CCMSLIB00010143973 PEPMASS=287.09 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=MCE-DRUG NAME=Azvudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O INCHI=InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1 INCHIAUX=KTOLOIKYVCHRJW-XZMZPDFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143973 SCANS=14249 58.028599 0.386 63.023911 1.555 69.044601 0.204 79.021111 0.166 95.023888 0.376 112.03196 0.486 112.050362 100.0 112.05793 1.628 112.064346 1.043 112.068565 0.848 112.073936 0.368 112.078934 0.187 149.722839 0.176 287.090454 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010143974 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143974 SCANS=14250 40.018276 0.11 41.038651 1.881 43.017918 0.118 44.01318 0.298 50.01516 0.289 51.022968 9.437 53.002239 0.214 53.038609 5.737 54.010048 1.584 54.033867 1.394 55.017872 2.419 55.041695 1.511 55.054272 0.141 56.049511 2.742 61.010593 0.208 62.015129 0.191 63.010361 0.186 63.022923 1.919 64.018173 5.212 65.025993 19.544001 65.038574 16.658001 66.010002 0.151 66.033829 4.712 67.005257 0.194 68.013039 0.153 74.015129 0.207 75.022934 0.427 76.030762 0.411 77.038551 10.012 78.04641 1.094 79.054222 5.524 80.049431 3.602 81.033478 0.387 82.028801 0.127 83.03656 9.684 84.020584 0.107 84.04438 0.208 87.02285 0.148 89.038551 1.76 90.046425 0.222 91.050804 0.202 91.054176 46.993999 91.056816 0.623 91.060242 0.227 93.01416 0.21 93.020897 66.814003 93.023643 0.906 93.026207 0.145 93.044693 0.247 93.069908 0.133 94.028732 7.855 94.052544 0.21 95.012794 0.25 95.049126 11.066 95.051857 0.17 98.015053 0.14 102.046402 1.468 103.054199 1.537 104.062042 0.243 105.044716 1.598 105.069901 0.38 107.044846 0.167 107.049141 42.237999 107.053139 0.354 108.036018 0.223 108.044388 14.899 108.048737 0.146 109.015823 0.702 111.031509 3.227 112.039322 3.664 115.054222 9.278 116.062035 9.628 116.064224 0.136 117.057281 0.466 117.069839 0.104 118.065071 0.98 119.049026 0.122 121.064774 0.278 122.047455 0.249 126.046478 1.082 126.049454 0.515 126.054939 100.0 126.05722 1.73 126.060379 0.855 126.063644 0.83 126.071396 0.27 126.07679 0.423 127.05426 1.134 128.059296 0.176 128.062073 5.914 129.044769 0.137 129.06987 5.607 130.06517 1.066 130.077667 0.576 131.085602 5.874 132.080872 0.16 133.064987 0.342 137.070969 0.287 138.024689 0.176 144.080963 0.153 145.052261 0.401 145.06485 0.455 145.088669 0.509 147.08049 0.393 149.089081 0.179 149.092468 0.099 149.096176 23.386 149.102097 0.255 149.714142 0.243 149.71582 0.427 154.032166 0.356 154.947052 0.196 155.060364 0.183 159.091797 16.239 160.112198 13.298 165.066071 22.785999 165.077698 0.277 166.019592 0.179 172.914307 0.729 173.083603 0.19 173.522385 0.312 173.525604 0.311 173.528412 0.312 181.00621 0.245 181.033829 0.146 181.043274 51.417 188.107269 31.514999 190.924637 0.699 197.038223 1.048 250.929184 0.325 329.132538 2.174 END IONS BEGIN IONS TITLE=CCMSLIB00010143975 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143975 SCANS=14251 53.038467 2.523 61.010593 0.404 65.025688 0.572 80.049286 2.327 91.054047 57.514999 91.060242 0.441 93.01416 0.409 93.02076 14.511 103.054131 2.03 108.036018 0.434 108.044365 10.383 115.054169 2.153 116.061966 11.125 118.064995 1.906 126.054878 90.480003 126.063675 1.614 126.071396 0.525 126.07679 0.823 128.061554 0.542 129.069824 10.906 130.077637 1.12 131.085587 9.482 133.065079 0.664 145.088623 0.889 147.080246 0.448 149.096207 30.726 154.947052 0.381 159.091797 23.141001 160.112198 20.830999 165.066086 44.316002 165.077698 0.538 172.914307 1.419 173.521057 0.56 173.525726 0.557 173.528412 0.606 181.00621 0.476 181.043304 100.0 188.107285 61.292999 190.924637 1.359 197.038223 2.039 250.929184 0.633 329.132538 4.228 END IONS BEGIN IONS TITLE=CCMSLIB00010143976 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143976 SCANS=14252 53.038467 2.788 61.010593 0.447 65.025688 0.632 80.049286 2.571 91.054047 63.566002 91.060242 0.488 93.01416 0.452 93.020744 16.038 103.054131 2.244 108.036018 0.48 108.044296 11.476 115.054169 2.379 116.061966 12.295 118.064995 2.106 126.054871 100.0 126.063156 1.784 126.071396 0.58 126.07679 0.91 128.061554 0.599 129.069839 12.053 130.077637 1.238 131.085571 10.48 133.065079 0.734 145.088623 0.982 149.096222 15.684 154.947052 0.421 159.091858 11.798 160.112228 15.279 172.914383 0.584 173.520874 0.619 173.52623 0.614 181.043365 2.238 END IONS BEGIN IONS TITLE=CCMSLIB00010143977 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143977 SCANS=14253 91.054161 3.059 93.021233 0.641 108.04454 1.549 116.062088 0.652 126.054855 68.32 126.064674 1.19 129.069672 1.452 131.085587 7.112 147.080246 0.628 149.096161 43.101002 159.091736 32.459999 160.112152 29.219999 165.065964 36.558998 165.077698 0.755 172.914093 1.99 173.521271 0.639 181.043228 100.0 188.107193 51.235001 190.924423 1.906 197.038071 2.517 END IONS BEGIN IONS TITLE=CCMSLIB00010143978 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143978 SCANS=14254 108.045418 0.48 126.055023 11.772 131.08609 0.558 149.096344 10.151 159.091873 6.259 160.112274 7.18 165.066147 44.316002 172.914886 0.457 173.525223 0.557 173.528412 0.606 181.00621 0.476 181.04335 100.0 188.10733 61.292999 190.924881 1.233 197.038361 2.039 250.929184 0.633 329.132538 4.228 END IONS BEGIN IONS TITLE=CCMSLIB00010143979 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143979 SCANS=14255 53.038464 2.788 61.010593 0.447 65.025688 0.632 80.049286 2.571 91.054054 63.566002 91.060242 0.488 93.01416 0.452 93.02076 16.038 103.054138 2.244 108.036018 0.48 108.044304 11.476 115.054138 2.379 116.061981 12.295 118.065025 2.106 126.054893 100.0 126.063057 1.784 126.071396 0.58 126.07679 0.91 128.061554 0.599 129.06987 12.053 130.077637 1.238 131.085587 10.48 133.065079 0.734 145.08873 0.982 149.096268 15.684 154.947052 0.421 159.091888 11.798 160.112259 15.279 172.914383 0.584 173.52623 0.614 181.043594 2.238 END IONS BEGIN IONS TITLE=CCMSLIB00010143980 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143980 SCANS=14256 91.05407 3.059 93.021233 0.641 108.04454 1.549 116.062088 0.652 126.054771 68.32 126.064064 1.19 129.069672 1.452 131.085526 7.112 147.080246 0.628 149.0961 43.101002 159.091675 32.459999 160.112076 29.219999 165.065887 36.558998 165.077698 0.755 172.91394 1.99 173.521271 0.639 181.043182 100.0 188.107147 51.235001 190.924423 1.906 197.038116 2.517 END IONS BEGIN IONS TITLE=CCMSLIB00010143981 PEPMASS=329.132 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=MCE-DRUG NAME=Liranaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143981 SCANS=14257 108.045418 0.48 126.055138 11.772 131.086365 0.447 149.09642 10.151 159.091919 6.259 160.112381 7.18 165.066223 44.316002 172.914886 0.457 173.528412 0.606 181.00621 0.476 181.043396 100.0 188.107376 61.292999 190.925049 1.233 197.038376 2.039 250.929184 0.633 329.132263 4.228 END IONS BEGIN IONS TITLE=CCMSLIB00010143982 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143982 SCANS=14258 41.038685 0.375 42.033913 0.551 44.049564 0.164 47.035988 0.183 55.054283 0.221 56.049515 0.479 58.065136 2.212 59.049198 0.154 64.78627 0.235 65.038559 0.618 69.033516 0.531 77.038582 0.216 79.054222 0.597 82.065163 0.211 86.060013 1.873 89.038628 0.24 91.05423 6.792 93.069969 0.224 94.065132 0.38 95.049179 0.261 103.054214 0.544 104.06205 0.263 105.069901 1.456 107.085579 0.261 115.05426 6.397 116.049484 1.012 116.062073 2.286 117.05732 0.727 117.069893 13.016 118.065163 0.316 119.085564 2.205 120.080841 0.324 121.101189 0.15 128.049423 0.188 128.062119 1.825 129.069931 6.286 130.065201 1.853 130.077774 0.305 131.073029 9.179 131.085587 3.59 132.080856 0.711 132.093399 6.5 133.088654 1.11 133.10112 0.171 134.096497 0.153 135.080475 0.583 141.057404 1.02 141.069962 0.636 142.06517 1.623 143.072998 3.653 143.085648 0.348 144.080826 1.927 145.06485 0.495 145.075943 0.276 145.088654 1.093 146.06015 1.363 146.096481 5.741 147.104218 0.201 148.07579 0.158 148.112137 0.503 149.096237 0.204 149.70726 0.337 149.713425 0.149 149.71582 0.858 149.717728 0.409 149.720901 0.435 149.728195 0.274 154.065262 0.813 155.073059 0.521 155.085815 0.168 156.080826 9.402 156.093414 1.438 157.088669 1.223 158.060165 0.459 158.096512 16.402 158.10051 0.173 159.067993 5.081 159.10434 1.128 160.112137 0.469 161.120224 0.194 162.127853 0.447 171.104507 0.174 171.117065 0.314 172.075897 1.992 172.112244 3.688 173.107544 0.234 173.120117 4.004 173.52269 0.828 173.526001 0.825 173.528671 0.758 174.082733 0.194 174.091522 27.139 174.095993 0.235 186.127899 0.732 188.133591 0.508 188.143509 69.746002 188.151474 0.321 188.153549 0.414 188.156403 0.198 189.151321 0.282 241.133865 0.548 257.128479 0.276 259.123505 0.255 259.128235 0.615 259.131287 0.597 259.144226 100.0 259.157288 0.379 259.160431 0.789 636.210083 0.416 END IONS BEGIN IONS TITLE=CCMSLIB00010143983 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143983 SCANS=14259 58.064896 1.985 86.059715 1.925 146.096588 3.474 156.080246 2.103 158.097092 2.352 173.120178 2.481 173.522415 4.566 173.526291 4.342 173.528671 4.181 174.091507 21.641001 188.143494 69.523003 259.144318 100.0 636.210083 2.294 END IONS BEGIN IONS TITLE=CCMSLIB00010143984 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143984 SCANS=14260 58.064896 2.855 86.059715 2.768 146.096588 4.997 156.080246 3.025 158.097092 3.383 173.120178 3.568 173.528671 6.014 174.091583 31.128 188.14357 100.0 259.144318 46.443001 END IONS BEGIN IONS TITLE=CCMSLIB00010143985 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143985 SCANS=14261 173.526367 42.005001 259.144928 100.0 636.210083 22.194 END IONS BEGIN IONS TITLE=CCMSLIB00010143986 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143986 SCANS=14262 173.522415 4.566 173.52623 4.078 174.091217 5.874 188.14325 22.868999 259.144257 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143987 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143987 SCANS=14263 146.096817 5.925 173.528564 8.299 174.091583 26.973 188.1436 100.0 259.144257 53.479 END IONS BEGIN IONS TITLE=CCMSLIB00010143988 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143988 SCANS=14264 173.527161 44.798 259.14505 100.0 636.210083 25.528 END IONS BEGIN IONS TITLE=CCMSLIB00010143989 PEPMASS=636.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PCO371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143989 SCANS=14265 173.52623 4.229 174.09108 4.41 188.14325 17.757 259.144196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143990 PEPMASS=294.16 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=MCE-DRUG NAME=ondansetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143990 SCANS=14266 41.038662 0.118 41.768291 0.075 42.033924 16.922001 42.524269 0.239 46.028194 0.176 50.015152 0.091 51.022972 0.6 53.03867 0.178 56.049496 0.665 61.010605 0.166 62.018353 0.199 63.022903 1.506 65.038582 0.611 67.05426 0.984 74.015045 0.133 75.022903 0.301 76.030708 0.173 77.038559 0.894 78.046356 0.666 79.021309 0.386 79.054222 0.085 83.060265 0.595 86.015251 0.093 87.022873 0.823 88.018135 0.126 89.038536 1.648 90.033791 0.138 90.046432 0.156 91.054253 0.83 92.0495 0.117 93.057449 0.083 95.049126 0.825 98.015053 0.082 99.022919 0.091 101.038452 0.091 102.046379 1.204 103.054237 0.744 105.044724 0.148 106.065277 0.109 113.038559 1.691 114.033768 0.276 114.046425 0.212 115.054253 2.634 116.0495 0.276 116.062119 0.355 117.05735 0.662 117.069931 0.218 118.06517 0.214 119.049141 0.151 126.046402 0.536 127.054237 2.273 128.0495 0.572 128.056473 0.114 128.062088 17.243999 128.064377 0.077 129.044708 0.171 129.057419 0.345 129.069901 6.093 130.065201 1.678 131.073044 0.625 132.056961 0.079 137.038605 0.237 138.046417 0.246 139.054245 6.201 139.056778 0.096 140.0495 2.333 140.062057 1.291 141.057343 0.132 141.069916 0.849 142.065201 0.74 142.077805 0.164 143.073013 1.667 143.085617 1.368 144.080887 1.711 145.064835 5.086 146.06012 0.259 149.70575 0.106 149.713638 0.186 149.715881 0.318 149.721954 0.164 149.727615 0.085 152.062119 0.569 153.057312 0.602 153.069962 0.282 154.065155 13.596 154.068115 0.106 155.06041 2.4 155.072968 8.78 155.075958 0.096 155.085556 0.142 156.080841 0.474 157.088638 0.384 164.049561 0.104 165.057449 0.117 166.065247 12.094 167.064667 0.198 167.06871 0.075 167.073059 28.013 167.081329 0.215 167.083694 0.095 168.072327 0.162 168.080902 22.305 168.08931 0.134 169.06485 0.083 169.088745 13.174 169.097198 0.086 170.060242 0.097 170.080627 0.095 170.085434 0.228 170.088913 0.518 170.096588 100.0 170.105042 0.725 170.107635 0.213 170.109985 0.185 170.13121 0.239 171.068115 1.87 173.523651 0.2 173.526276 0.147 180.080963 0.739 181.088821 0.56 182.0784 0.167 182.096619 18.355 182.106003 0.125 183.104507 0.628 184.099884 0.154 184.102509 0.457 184.104584 0.403 184.112259 74.989998 184.119873 0.202 184.121918 0.483 184.124741 0.156 192.921463 0.159 197.083496 0.083 212.1073 6.048 294.160553 19.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010143991 PEPMASS=294.16 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=MCE-DRUG NAME=ondansetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143991 SCANS=14267 42.033806 5.286 56.04937 0.92 61.010605 0.486 62.018353 0.581 79.021309 1.13 83.060265 1.739 128.062347 0.895 129.069885 1.397 143.072952 4.873 143.085663 1.599 144.0811 0.686 154.065048 1.356 155.072876 1.96 156.080902 0.603 167.073212 7.379 168.081116 6.745 169.088821 13.295 170.096603 100.0 170.13121 0.7 171.068146 5.466 173.524155 0.503 182.0784 0.489 182.096786 10.055 183.104614 0.899 184.112366 65.039001 192.921463 0.466 212.10733 17.683001 294.160553 56.662998 END IONS BEGIN IONS TITLE=CCMSLIB00010143992 PEPMASS=294.16 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=MCE-DRUG NAME=ondansetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143992 SCANS=14268 42.033794 6.633 56.04937 1.154 61.010593 0.61 79.021477 0.669 83.060234 2.182 128.062347 1.123 129.069885 1.752 143.072952 6.115 143.085739 2.007 144.0811 0.86 154.065048 1.701 155.072876 2.459 156.080902 0.756 167.073227 9.258 168.081131 8.463 169.088837 16.681999 170.096664 100.0 171.068146 6.859 182.0784 0.614 182.096848 12.616 183.104614 1.128 184.112442 51.111 212.108368 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010143993 PEPMASS=294.16 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=MCE-DRUG NAME=ondansetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143993 SCANS=14269 79.021233 1.994 170.096573 22.657 184.112244 13.291 192.921463 0.822 212.107285 31.207001 294.160553 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010143994 PEPMASS=294.16 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=MCE-DRUG NAME=ondansetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143994 SCANS=14270 42.033894 0.752 61.010616 0.435 62.018353 0.581 79.021294 0.558 83.060303 1.445 143.08548 0.619 167.07312 0.975 168.080978 0.916 169.088776 3.806 170.096558 100.0 170.13121 0.7 171.068115 1.151 173.524155 0.503 182.096664 4.901 184.112335 65.039001 212.107361 6.191 294.160645 1.717 END IONS BEGIN IONS TITLE=CCMSLIB00010143995 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143995 SCANS=14271 40.018311 0.527 41.038681 0.539 42.033924 2.631 43.017906 0.842 43.02916 0.472 43.054314 0.736 44.979439 4.955 46.995087 1.501 53.038651 4.482 55.017864 0.366 55.054264 0.358 56.036949 3.5 57.033482 0.3 57.987206 2.955 58.995037 32.602001 67.054276 0.268 68.013092 8.606 68.0243 0.412 68.049492 0.8 68.979362 2.982 70.039963 0.599 70.065102 5.056 74.005928 0.723 75.013786 0.32 78.04644 1.787 79.05397 0.63 83.047791 3.37 85.010674 0.451 85.039619 1.06 86.005913 51.714001 86.00827 0.821 86.034912 0.345 86.989922 0.222 87.026306 9.857 91.054268 1.612 94.03997 2.442 94.065071 1.675 95.049141 0.351 96.00808 0.278 96.04435 1.25 99.044029 0.23 105.033569 1.328 106.041374 2.614 106.064972 2.41 107.049088 3.845 109.05088 1.675 109.076065 0.494 110.058723 14.332 113.034645 1.389 113.99614 0.392 114.00087 100.0 114.003036 0.319 114.004921 0.975 114.008224 0.576 114.037224 22.792999 119.049088 0.989 120.057083 0.473 122.060081 1.884 125.045799 0.917 126.053596 0.368 133.052551 0.517 134.036316 1.41 134.060074 16.247 137.005615 2.961 137.071014 2.515 139.021378 0.889 139.04895 1.042 142.032196 1.112 146.060104 0.782 149.715546 1.133 149.717941 0.475 156.044052 0.236 156.051682 29.492001 160.042786 15.334 160.046783 0.242 162.055328 1.588 163.021454 1.288 165.066086 9.488 167.081635 0.485 173.521347 0.615 173.524597 0.702 178.032669 1.614 180.048096 2.75 190.050156 3.067 191.01622 0.243 193.061005 3.228 207.077072 0.481 208.043045 21.924 208.066025 0.501 211.071732 4.701 215.048645 0.636 216.102798 0.696 234.022446 2.704 255.043594 0.618 277.101318 0.479 288.094421 5.435 305.096222 0.758 321.091034 0.917 349.085419 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010143996 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143996 SCANS=14272 43.017788 1.295 58.994881 1.988 68.012878 2.461 70.065048 11.846 79.05397 1.476 85.039505 1.293 86.00573 16.966 87.026123 2.999 94.064919 1.991 96.044312 2.928 106.064972 5.646 107.049072 9.01 110.058823 7.194 113.034607 1.22 114.000854 100.0 114.008224 1.351 114.03714 21.393999 119.049026 2.317 122.060066 4.413 125.045776 2.149 133.052551 1.21 134.036346 2.0 134.060074 38.067001 137.005615 6.937 137.071014 5.17 139.021378 2.082 146.060104 1.833 156.051712 24.351 160.042816 27.698 162.055328 3.72 163.021622 3.018 165.066193 3.037 167.081604 1.136 173.520859 1.441 173.524048 1.549 178.032669 3.782 180.048111 6.442 190.050156 7.185 193.060852 2.223 207.077072 1.127 208.043045 51.369999 208.066025 1.173 211.071732 11.014 215.048645 1.491 216.102798 1.63 234.022446 6.337 255.043594 1.449 277.101318 1.122 288.094421 12.734 305.096222 1.775 321.091034 2.149 349.085419 8.467 END IONS BEGIN IONS TITLE=CCMSLIB00010143997 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143997 SCANS=14273 43.017788 1.635 58.994881 2.511 68.012878 3.107 70.064957 14.96 79.05397 1.864 85.039505 1.633 86.00573 21.424999 87.026123 3.788 94.064919 2.514 96.044312 3.697 106.064972 7.13 107.049072 11.378 110.058823 9.085 114.000786 100.0 114.008224 1.706 114.03714 27.017 119.049026 2.926 122.060066 5.573 125.045776 2.713 133.052551 1.529 134.036346 2.525 134.060089 48.073002 137.005615 8.76 137.071014 6.528 139.021378 2.63 146.060104 2.315 156.051743 30.752001 160.042862 7.443 162.055344 4.698 163.021622 3.811 165.066101 3.835 178.032669 4.776 180.048676 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010143998 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143998 SCANS=14274 70.065231 6.167 114.000984 100.0 156.051743 12.493 160.042908 35.639999 167.081604 1.55 173.520859 1.967 180.048172 5.303 190.050247 5.635 207.077072 1.537 208.043167 70.101997 208.066025 1.601 211.071915 13.497 234.022659 6.566 255.043594 1.977 277.101318 1.532 288.094513 17.377001 305.096313 2.286 321.090607 2.147 349.085358 11.555 END IONS BEGIN IONS TITLE=CCMSLIB00010143999 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010143999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010143999 SCANS=14275 70.065086 8.472 113.034607 1.22 114.000809 100.0 134.059967 2.645 156.051636 18.322001 160.042725 27.698 162.055283 1.432 165.066315 2.058 173.524048 1.549 180.047958 6.442 190.05011 7.185 193.060852 2.223 208.042831 31.973 211.071579 11.014 215.048645 1.491 216.102798 1.63 234.022293 6.337 288.094238 7.597 305.096161 1.775 321.091339 2.149 349.085632 2.337 END IONS BEGIN IONS TITLE=CCMSLIB00010144000 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144000 SCANS=14276 40.018253 1.192 42.033955 0.085 43.029099 0.506 45.044724 0.187 53.997501 0.972 55.029034 2.136 57.044827 0.085 65.013443 12.591 65.015488 0.137 66.021286 0.319 67.029022 7.015 77.01339 1.029 79.029099 0.137 82.039856 1.035 84.055687 0.251 92.024307 14.199 92.027412 0.152 94.039955 4.298 109.050888 2.705 110.034927 0.084 112.050537 0.481 119.031242 0.083 119.03524 50.636002 119.037582 0.733 119.04026 0.431 119.042595 0.459 119.055122 0.245 136.037201 0.529 136.061798 100.0 136.071182 1.891 136.080643 0.745 136.08638 0.778 136.093277 0.314 137.045868 5.564 END IONS BEGIN IONS TITLE=CCMSLIB00010144001 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144001 SCANS=14277 40.018181 0.633 43.029053 0.506 45.044724 0.187 55.028988 2.136 65.013298 2.152 67.028931 7.015 77.013283 0.712 82.039818 1.035 92.024193 13.068 94.039871 3.452 109.050797 1.643 112.050499 0.405 119.035187 26.01 119.042595 0.459 119.055122 0.245 136.037201 0.529 136.061798 100.0 136.071182 1.891 136.080643 0.745 136.08638 0.778 136.093277 0.314 137.045868 5.564 END IONS BEGIN IONS TITLE=CCMSLIB00010144002 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144002 SCANS=14278 40.018181 2.433 43.029053 1.944 45.044724 0.72 55.028988 8.213 65.013298 8.275 67.028931 26.969 77.013283 2.739 82.039818 3.981 92.024193 50.243999 94.039871 13.272 109.050797 6.316 112.050499 1.559 119.035187 100.0 119.042595 1.763 119.055122 0.944 136.061813 14.575 137.045868 21.393 END IONS BEGIN IONS TITLE=CCMSLIB00010144003 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144003 SCANS=14279 94.039841 0.467 119.035309 0.904 136.037201 0.529 136.061798 100.0 136.071182 1.891 136.080643 0.745 136.08638 0.778 136.093277 0.314 137.045868 1.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144004 PEPMASS=136.062 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=MCE-DRUG NAME=adenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144004 SCANS=14280 40.018185 2.433 43.029064 1.707 45.044773 0.658 55.028992 8.024 65.013313 7.82 67.028931 26.969 77.013298 2.739 82.039825 3.981 92.024185 50.243999 94.039879 13.272 109.050797 6.316 112.050278 1.259 119.035179 100.0 119.042358 1.763 119.055122 0.944 136.061813 14.575 137.045868 21.393 END IONS BEGIN IONS TITLE=CCMSLIB00010144021 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144021 SCANS=14297 41.038643 1.108 42.033913 0.319 43.029156 0.56 43.054283 1.344 44.049583 11.575 51.023026 0.302 52.018242 0.388 53.002262 0.505 57.772152 0.24 63.022961 1.554 64.018227 0.3 65.038628 0.191 69.044746 0.682 70.065117 6.098 71.049065 26.829 71.053375 0.477 72.044373 2.708 75.022964 0.283 76.01825 0.246 78.033859 1.306 79.029144 0.672 79.041672 0.43 80.049515 0.264 88.018188 0.434 89.038658 0.244 90.033875 2.49 91.04174 0.346 92.049583 0.256 95.049149 0.21 98.060051 0.677 102.033867 0.223 104.049492 0.69 105.044769 3.621 106.028793 0.808 106.052605 1.94 106.065247 0.247 107.060471 0.205 108.044449 0.429 114.033829 0.275 115.02916 0.287 117.04483 0.756 118.02877 0.312 118.052605 0.446 119.036552 0.324 119.060562 0.219 120.008087 0.253 129.044769 0.282 131.060486 1.784 132.044449 0.486 132.055786 0.522 132.068329 0.366 133.039734 6.892 133.076126 1.154 134.023743 0.782 134.060089 0.658 135.031601 0.269 135.055344 0.531 136.039429 0.313 141.044815 0.315 142.040054 0.372 142.086319 10.863 143.060455 0.906 144.055679 0.447 145.039856 0.353 146.023743 0.389 146.071411 0.213 147.03157 1.061 147.055405 0.356 147.06665 0.271 148.074417 3.26 149.704468 0.309 149.71489 1.103 149.717102 1.035 149.720062 0.379 149.72789 0.232 150.055038 0.982 151.050339 0.587 156.05574 0.424 157.03981 0.199 157.063644 0.299 158.071411 0.724 159.055481 2.288 159.066635 1.208 160.05069 3.247 160.074493 1.325 161.034698 9.576 161.071091 2.418 162.066498 0.219 163.0504 1.207 168.055939 0.657 168.102448 0.385 173.034866 0.428 173.082458 3.09 173.516876 0.465 173.522125 0.589 173.524292 0.684 174.066223 0.211 174.090286 6.502 175.05043 0.206 175.061676 0.532 175.09816 0.486 176.069504 1.288 176.082169 0.319 177.029587 0.428 177.066132 2.712 177.077362 4.304 178.06134 0.694 179.045319 0.343 183.066727 0.291 184.050797 0.346 184.074646 1.422 185.034866 0.618 185.082458 10.76 186.030151 0.363 186.066452 1.245 186.090286 2.209 187.050476 4.191 188.045715 8.744 189.066101 4.928 189.077347 0.432 190.061478 0.452 191.081757 0.75 200.106277 0.196 201.077362 2.084 202.061676 0.201 202.08519 3.465 203.04512 0.203 203.056641 2.137 203.081772 0.377 203.093002 25.681999 203.098724 0.21 204.040817 0.292 204.077103 4.67 205.072311 39.632 205.097534 0.494 206.056396 1.501 206.080154 7.417 212.045898 0.27 214.061462 1.729 214.085236 0.281 215.09314 0.199 217.072449 1.114 218.080215 0.423 220.108536 0.291 221.067444 0.284 221.103745 40.842999 221.116379 0.219 222.087692 0.28 229.072433 4.979 229.109039 0.288 231.07457 0.723 231.077103 0.544 231.088043 100.0 231.098862 0.383 231.101685 0.683 231.105392 0.31 232.095886 26.756001 233.103775 1.794 245.103729 1.394 246.135345 0.225 247.083069 0.263 247.111359 0.189 247.119278 65.046997 247.134201 0.389 247.14946 0.393 257.103546 1.112 273.135559 0.703 274.131165 0.79 275.138336 0.543 288.14621 0.744 290.142334 0.337 290.161682 47.68 290.180511 0.273 388.198639 14.934 END IONS BEGIN IONS TITLE=CCMSLIB00010144022 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144022 SCANS=14298 41.038605 4.13 43.054226 3.868 44.049629 1.568 53.002262 1.884 70.064964 6.808 71.049034 100.0 71.053375 1.778 72.044304 4.697 98.060051 2.522 142.086273 7.505 168.102448 1.435 173.516876 1.733 173.524948 2.549 203.093094 6.355 205.072647 2.318 206.080612 3.3 221.103882 21.514 231.088196 21.691 232.09613 15.794 233.103943 1.646 245.103745 2.649 247.119507 63.465 247.14946 1.465 257.103485 2.437 273.135803 2.62 274.132141 2.014 288.14621 2.774 290.162079 42.884998 388.198639 55.661999 END IONS BEGIN IONS TITLE=CCMSLIB00010144023 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144023 SCANS=14299 41.038605 4.13 43.054218 3.868 44.049629 1.568 53.002262 1.884 70.064995 6.808 71.049042 100.0 72.044296 4.697 98.060051 2.522 142.086319 4.676 173.516525 1.523 173.525955 2.149 203.093094 6.355 205.072647 2.318 206.080612 3.3 221.103851 21.514 231.088165 21.691 232.096069 15.794 233.103943 1.646 245.103561 2.649 247.119461 47.23 257.103485 2.437 273.135651 2.094 274.132141 2.014 290.161987 7.471 END IONS BEGIN IONS TITLE=CCMSLIB00010144025 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144025 SCANS=14301 43.054234 2.734 70.064926 5.187 71.049011 100.0 71.053375 2.249 72.044327 2.065 142.086258 9.492 168.102448 1.815 173.517197 2.192 173.524109 3.224 221.103928 24.952999 231.088593 2.349 232.096359 5.582 245.103928 3.199 247.119553 80.269997 247.14946 1.853 273.135895 3.314 288.14621 3.508 290.16217 54.240002 388.199219 10.694 END IONS BEGIN IONS TITLE=CCMSLIB00010144026 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144026 SCANS=14302 41.038685 4.13 43.054371 3.868 44.049629 1.568 53.002262 1.884 70.065155 6.808 71.049194 100.0 72.044411 4.697 98.060051 2.522 142.086517 4.676 173.525955 2.149 203.09343 6.355 205.072586 2.318 206.080643 3.3 221.104095 21.514 231.088364 21.691 232.096191 15.794 233.10379 1.631 245.103561 2.649 247.11969 47.23 257.103485 2.437 273.135651 2.094 274.132141 2.014 290.162262 7.471 END IONS BEGIN IONS TITLE=CCMSLIB00010144028 PEPMASS=388.198 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=MCE-DRUG NAME=(S)-Terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 INCHIAUX=VCKUSRYTPJJLNI-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144028 SCANS=14304 43.054234 2.734 70.064911 5.187 71.048996 100.0 71.053375 2.249 72.044327 2.065 142.086288 9.492 168.102448 1.815 173.517197 2.192 221.10405 24.952999 231.089172 2.349 232.096603 5.582 245.103928 3.199 247.119766 80.269997 247.14946 1.853 273.136383 3.314 288.146423 3.508 290.162445 54.240002 388.199799 10.694 END IONS BEGIN IONS TITLE=CCMSLIB00010144029 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144029 SCANS=14305 41.038662 2.296 45.033569 1.506 49.273571 0.251 50.015182 0.499 51.023018 1.26 52.030834 0.603 53.002159 0.641 53.038628 2.095 55.017899 0.509 55.05426 19.167 57.069912 2.286 63.02298 0.72 65.038597 2.151 67.054207 27.671 69.069817 7.593 71.085587 1.745 74.01516 0.524 75.022964 1.021 76.0308 2.478 77.03862 1.32 78.046448 9.821 79.054192 5.861 80.062111 0.569 81.069832 22.851 83.085571 6.921 89.038628 0.917 91.05426 9.497 93.069893 3.293 95.049187 4.92 95.085564 37.814999 95.088348 0.421 95.090981 0.486 97.101311 6.047 98.015244 0.315 102.046455 16.125999 103.054184 2.588 105.044807 0.92 105.069572 1.562 107.04911 13.545 107.085297 0.773 109.064903 0.594 109.101257 14.751 111.116982 1.358 115.054314 33.970001 115.056351 0.536 116.049591 1.405 116.062141 14.749 117.069931 5.375 119.049271 0.469 119.085709 0.758 121.064728 1.726 121.101608 0.567 123.11702 2.25 126.046524 1.835 127.054337 5.434 128.056595 0.405 128.062119 85.946999 128.064209 0.51 128.067749 0.746 129.04483 0.337 129.069962 14.963 131.04921 17.089001 131.085556 1.736 132.056915 1.066 133.06485 5.928 137.05983 1.14 137.132721 5.051 139.054352 2.594 140.062164 1.73 141.069992 18.594999 143.049316 0.931 143.060196 0.635 143.085556 3.57 144.057114 10.742 145.064926 49.813 145.071609 0.313 147.044403 0.57 147.080566 1.196 149.02359 2.819 149.715485 1.294 149.717636 0.706 150.04657 0.48 151.054459 0.333 151.148422 18.809 152.06218 20.907 153.070007 12.689 154.07782 5.322 155.049271 5.148 155.060516 7.538 155.085617 5.155 156.057053 50.117001 156.093536 0.335 157.064941 29.127001 157.067764 0.412 158.072678 1.359 159.044266 4.608 159.080688 6.858 163.054428 1.337 163.148682 0.765 164.062256 3.579 165.054962 5.046 165.070099 28.155001 165.16423 7.272 166.077957 6.892 167.085785 7.258 168.057236 3.371 168.093536 0.872 169.065063 24.009001 169.10141 8.176 170.073059 1.863 171.080826 11.643 173.060043 0.679 173.096588 1.018 173.5215 0.351 173.523926 0.897 173.526474 0.847 176.062347 1.093 177.070175 0.445 177.16449 0.808 178.078003 2.703 179.060638 0.27 179.070358 0.576 179.085922 4.841 181.065094 6.958 181.1017 1.612 182.072937 14.075 183.080795 8.064 183.117218 1.409 184.088577 12.513 185.060257 2.926 185.096436 8.762 189.055527 0.472 189.164505 0.895 191.050446 0.555 191.07074 18.552999 191.090698 0.533 193.101791 0.794 195.08075 0.834 195.091965 3.775 196.088531 2.374 197.060242 5.515 197.085571 0.611 197.096344 100.0 197.106857 0.671 198.104233 2.038 199.075668 0.61 199.111984 1.53 201.054993 0.945 202.062637 0.415 203.047806 0.571 203.059448 0.403 203.070663 53.285999 203.0923 0.572 203.180038 0.281 205.06517 0.787 205.086517 4.983 207.080765 1.04 211.112442 10.433 213.128052 1.876 215.046524 0.608 215.058304 0.584 215.060837 0.351 215.070694 82.268997 215.082657 0.487 215.094818 0.647 217.086639 17.108999 217.110779 0.537 219.103073 0.546 225.091507 3.218 225.128403 1.24 227.143921 1.711 229.086761 4.438 231.10231 5.844 233.081329 1.267 233.117386 0.829 239.107346 1.5 239.143723 0.823 241.159927 0.595 243.087143 0.381 243.102036 58.287998 243.11647 0.406 245.118042 1.922 247.133224 1.125 257.11795 16.594 257.148712 0.607 259.133636 3.057 271.133698 6.613 273.149384 5.06 281.190125 0.534 285.149384 2.815 287.163605 1.169 299.165497 0.74 309.222076 6.449 309.260284 0.528 313.180267 0.827 317.129395 1.768 337.217712 0.968 355.227203 39.34 391.164795 2.087 END IONS BEGIN IONS TITLE=CCMSLIB00010144030 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144030 SCANS=14306 41.038612 1.389 45.033512 2.038 53.002159 1.337 53.038528 1.695 55.05418 23.063 57.069912 4.768 65.03846 1.51 67.054161 57.729 69.069817 15.84 71.085587 3.641 79.054092 12.228 81.069832 47.672001 83.085571 14.438 91.054077 6.783 93.069855 5.439 95.049103 1.447 95.085541 60.004002 95.090981 1.013 97.101311 12.615 103.054108 5.4 105.069572 3.259 107.049088 28.257999 107.085297 1.612 109.064903 1.239 109.101257 30.774 111.116982 2.834 115.054245 6.49 116.049591 2.932 116.062004 1.257 117.069855 9.97 119.085709 1.581 121.064728 3.601 121.101608 1.183 123.11702 4.694 128.062073 9.985 129.069901 19.621 131.049179 35.652 131.08551 3.622 132.056915 2.225 133.06485 12.367 137.05983 2.379 137.132721 10.537 141.069946 24.979 143.060196 1.325 143.085556 7.447 144.057068 6.132 145.064926 64.344002 147.044403 1.19 147.080566 2.495 149.02359 5.881 151.148422 39.241001 152.062119 1.207 153.069977 3.871 154.077805 3.124 155.049347 2.707 155.085602 9.554 156.057098 30.51 157.065002 60.766998 158.072662 2.836 159.044266 9.612 159.080719 14.308 163.148682 1.596 165.054993 10.528 165.070175 14.719 165.16423 15.17 166.078094 3.813 167.085861 7.777 168.057465 1.621 168.093399 1.82 169.065109 46.577 169.101349 11.714 170.073059 3.887 171.080826 24.290001 173.060043 1.416 173.096588 2.124 173.522202 1.764 173.527634 1.768 177.16449 1.686 178.078278 1.33 179.070358 1.201 179.086044 10.1 181.065155 2.495 181.1017 3.364 182.072952 9.921 183.080856 16.823999 183.117218 2.94 184.088608 12.601 185.060333 6.103 185.096573 10.985 189.055527 0.985 189.164505 1.866 191.050446 1.157 191.07074 38.706001 191.090698 1.111 193.101791 1.656 196.088531 4.953 197.06076 4.644 197.096542 73.968002 198.104202 4.252 199.075668 1.272 199.111984 3.192 201.054993 1.972 203.047806 1.19 203.070862 66.291 203.0923 1.194 205.086517 10.396 207.080826 1.432 211.112442 21.766001 213.128052 3.913 215.046524 1.268 215.070923 67.683998 215.094818 1.349 217.086655 35.694 217.110779 1.121 219.103073 1.139 225.091675 6.453 225.128403 2.587 227.143921 3.57 229.086761 9.259 231.10231 12.191 233.081329 2.644 233.117386 1.729 239.107346 3.129 239.143723 1.716 241.159927 1.24 243.102249 100.0 245.118042 4.01 247.133224 2.346 257.11795 34.619999 257.148712 1.267 259.133636 6.378 271.133698 13.796 273.149384 10.557 281.190125 1.113 285.149384 5.874 287.163605 2.439 299.165497 1.544 309.222076 13.455 309.260284 1.102 313.180267 1.724 317.129395 3.689 337.217712 2.019 355.227203 82.072998 391.164795 4.354 END IONS BEGIN IONS TITLE=CCMSLIB00010144031 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144031 SCANS=14307 41.038612 1.878 45.033455 2.756 53.002159 1.807 53.038528 2.291 55.054142 31.18 57.069767 6.447 65.03846 2.041 67.054092 78.046997 69.069717 21.415001 71.085434 3.214 79.054092 16.532 81.069717 64.448997 83.085381 9.942 91.054077 9.17 93.069839 7.353 95.049103 1.956 95.085396 69.919998 97.101128 3.685 103.054108 7.3 105.069572 4.406 107.049057 38.202999 107.085297 2.179 109.064903 1.676 109.101044 23.354 115.054245 8.774 116.049446 3.964 116.062004 1.7 117.069855 13.478 119.085709 2.138 121.064728 4.868 121.10128 1.599 123.116936 1.898 128.062073 13.499 129.069901 26.525999 131.049149 48.200001 131.08551 4.896 132.056915 3.008 133.064804 16.719999 137.059494 1.84 141.069946 33.77 143.060196 1.791 143.085556 10.068 144.057068 8.29 145.06488 86.989998 147.044403 1.609 147.080566 3.373 149.023575 7.031 152.062119 1.632 153.069977 5.233 154.077805 4.223 155.049347 3.66 155.085602 12.916 156.057098 41.247002 157.064926 82.153 158.072662 3.834 159.044235 12.995 159.080643 19.344 165.05481 10.257 165.070175 19.899 166.078094 5.155 167.085861 10.513 168.057465 2.192 168.093399 2.461 169.065079 62.969002 169.101364 15.836 170.073059 5.255 171.080765 32.839001 173.096588 2.872 173.522202 2.385 178.078278 1.798 179.086044 13.654 181.065155 3.373 181.1017 4.548 182.072952 13.413 183.080856 22.746 183.117218 3.975 184.088608 17.035 185.096497 14.852 191.070648 2.965 193.101791 2.239 196.088531 6.697 197.061401 3.087 197.096497 100.0 198.104202 5.749 199.111969 4.315 203.070816 43.223 203.0923 1.614 207.080826 1.936 211.112503 23.385 213.128326 2.543 215.070877 65.681 217.086563 9.516 225.12822 1.848 229.086929 5.55 243.10228 10.04 257.118225 2.022 END IONS BEGIN IONS TITLE=CCMSLIB00010144032 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144032 SCANS=14308 45.033585 1.743 55.054321 4.497 57.069996 4.16 67.054291 20.236 69.069916 10.414 71.085617 3.745 81.069954 30.41 83.085602 14.848 93.069893 1.75 95.085617 61.706001 95.090981 1.042 97.101311 12.918 107.049309 3.977 109.101303 31.646999 111.116974 2.914 116.049843 1.732 121.101944 1.216 123.116997 4.828 131.049438 3.496 133.065201 1.907 137.060028 2.447 137.132736 10.023 145.065125 11.831 149.023682 6.048 151.148468 30.299 157.065125 30.131001 159.044296 6.57 159.080933 5.233 163.148682 1.641 165.055099 10.826 165.164337 10.324 169.065277 6.639 169.101151 1.256 171.080963 10.741 173.060043 1.456 177.164566 1.733 179.070358 1.235 183.080887 2.271 185.060333 6.277 185.09697 2.236 189.055527 1.013 189.164505 1.919 191.050446 1.19 191.070801 39.804001 191.090698 1.143 197.060593 4.776 197.096603 58.914001 199.075668 1.308 199.11203 1.595 201.054993 2.028 203.047806 1.224 203.070908 68.171997 205.086548 9.208 211.112411 22.382999 213.128189 4.024 215.070969 69.605003 215.094818 1.387 217.0867 36.707001 217.110779 1.153 219.103073 1.172 225.091568 6.636 225.12851 2.661 227.143921 3.671 229.086731 9.522 231.102417 10.518 233.081451 2.719 239.107346 3.218 239.143723 1.765 241.159927 1.276 243.10231 100.0 245.118073 2.961 257.118073 31.226 259.133728 3.73 271.133759 11.277 273.149139 6.241 281.190125 1.145 285.149506 4.067 299.166412 1.225 309.222168 13.836 309.260284 1.133 313.180023 1.066 317.129761 3.793 337.217865 1.044 355.227631 17.806 391.162506 1.025 END IONS BEGIN IONS TITLE=CCMSLIB00010144033 PEPMASS=391.248 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=MCE-DRUG NAME=Treprostinil (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=PAJMKGZZBBTTOY-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144033 SCANS=14309 55.054382 1.207 57.070023 3.222 67.054337 6.691 69.07 2.958 71.085655 3.605 81.069962 13.892 83.085678 9.272 95.08564 34.716 97.101341 12.615 109.101387 19.389999 111.116997 2.816 123.117126 2.168 137.132706 10.537 145.065277 2.217 149.023529 5.511 151.148392 39.241001 157.065079 9.212 159.080734 1.327 165.055099 3.859 165.164169 15.17 169.065155 1.651 171.080811 2.349 173.527634 1.768 177.164398 1.423 185.060333 4.004 191.070694 36.824001 197.060226 1.397 197.096481 15.854 203.070816 51.369999 205.086502 10.396 211.11232 4.243 213.127197 1.221 215.046524 1.268 215.070923 34.693001 217.086639 28.496 225.091873 3.641 229.086639 3.611 231.102234 12.191 233.081039 1.155 233.117386 1.729 239.10733 1.19 243.102188 100.0 245.118027 4.01 247.133224 2.346 257.117828 34.619999 257.148712 1.267 259.133606 6.378 271.133667 13.796 273.149506 10.557 285.149323 5.874 287.163605 2.439 299.164764 1.544 309.221985 12.752 313.18042 1.724 317.128967 3.034 337.217621 2.019 355.227112 82.072998 391.165314 4.354 END IONS BEGIN IONS TITLE=CCMSLIB00010144034 PEPMASS=427.216 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=MCE-DRUG NAME=Perospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ INCHIAUX=FBVFZWUMDDXLLG-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144034 SCANS=14310 41.038677 1.586 42.033916 2.472 43.041737 1.226 44.013176 5.211 44.049522 0.655 44.262196 0.261 44.979427 0.62 46.995075 0.208 47.469608 0.457 51.022999 1.27 53.038651 2.079 55.017879 0.307 55.054283 7.277 56.013153 2.782 56.049507 0.41 58.028793 1.794 63.022961 0.521 65.038597 4.801 66.046387 0.295 67.054245 5.153 68.049446 0.254 68.979355 1.699 69.069832 0.186 70.065147 0.644 74.00592 2.272 75.022934 1.521 76.018204 0.532 76.030762 0.234 77.038605 1.003 79.054245 8.095 80.049538 0.26 81.033485 0.182 81.069885 24.989 81.072296 0.394 82.065147 0.308 83.085518 2.64 84.080772 0.198 90.033852 4.428 91.041656 0.854 91.054253 0.889 93.05732 0.396 93.069893 2.683 95.049149 11.309 95.085526 9.382 97.075752 0.423 98.06002 1.208 98.096397 2.828 102.033859 1.195 103.041679 1.057 104.049507 3.521 105.044701 0.311 106.065193 1.102 106.995049 1.844 108.002861 0.819 108.08078 12.768 109.010689 12.862 109.064827 3.613 110.060127 0.679 110.096451 6.264 116.049553 0.633 117.057381 1.004 118.052528 0.509 120.044456 1.17 121.010757 0.415 122.005966 0.468 123.026367 1.422 126.0914 0.634 130.040039 1.525 132.998245 0.362 134.005981 13.397 135.013809 5.153 135.026382 0.235 136.021652 10.834 136.075729 1.727 138.0914 2.151 144.068344 1.09 145.076141 0.391 148.021713 0.427 149.016891 0.223 149.029404 0.498 149.702972 0.175 149.713043 0.397 149.716324 0.718 149.718643 0.444 149.726715 0.267 150.024765 2.446 150.037338 4.668 151.032578 0.969 152.016617 4.782 154.078964 0.27 154.086304 35.283001 160.021683 1.649 163.03244 0.432 166.086472 29.492001 173.519333 0.581 173.523483 0.676 173.526901 0.192 175.032822 0.973 176.040558 0.487 177.039154 0.632 177.041275 0.511 177.04837 100.0 177.057419 0.703 184.097107 12.532 187.032898 0.289 202.043442 0.535 203.064163 3.208 205.079758 3.073 208.133453 17.566999 217.067352 1.907 220.09082 0.664 251.175949 2.15 427.216827 23.336 END IONS BEGIN IONS TITLE=CCMSLIB00010144035 PEPMASS=427.216 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=MCE-DRUG NAME=Perospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ INCHIAUX=FBVFZWUMDDXLLG-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144035 SCANS=14311 42.033794 0.864 44.049496 1.368 47.469608 0.954 55.054241 3.158 56.049484 0.82 67.054108 1.535 70.065147 1.344 81.069809 17.829 83.085442 2.151 93.069839 4.163 95.049088 17.997999 95.085457 12.774 97.075752 0.883 98.059998 2.52 98.096397 5.9 108.080727 13.06 109.010666 1.801 109.064796 4.093 110.096413 10.678 126.091431 0.913 136.021622 6.813 136.075607 1.868 138.09137 4.488 150.037399 3.511 151.032578 2.022 152.017075 0.956 154.086349 57.983002 160.021683 1.056 163.03244 0.902 166.086502 61.528999 173.519333 1.212 173.524658 1.344 175.033218 0.948 177.048401 100.0 184.097107 26.145 202.043442 1.116 203.064163 6.693 205.079758 6.412 208.133606 21.542 217.067352 3.978 220.09082 1.386 251.175949 4.485 427.216827 48.685001 END IONS BEGIN IONS TITLE=CCMSLIB00010144036 PEPMASS=427.216 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=MCE-DRUG NAME=Perospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ INCHIAUX=FBVFZWUMDDXLLG-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144036 SCANS=14312 42.033794 0.864 44.049496 1.368 55.054241 3.158 56.049484 0.82 67.054108 1.535 70.065147 1.344 81.069809 17.829 83.085442 2.151 93.069839 4.163 95.049088 17.997999 95.085457 12.774 97.075752 0.883 98.059998 2.52 98.096397 5.9 108.080727 13.06 109.010666 1.801 109.064796 4.093 110.096413 10.678 126.091431 0.913 136.021622 6.813 136.075607 1.868 138.09137 4.488 150.037399 3.511 151.032578 2.022 152.017075 0.956 154.086349 57.983002 160.021683 1.056 163.03244 0.902 166.086502 61.528999 173.519333 1.212 175.033218 0.948 177.048401 100.0 184.097107 26.145 202.043442 1.116 203.064163 6.693 205.079758 6.412 208.133682 21.542 217.067352 3.978 220.09082 1.386 251.175949 4.485 END IONS BEGIN IONS TITLE=CCMSLIB00010144037 PEPMASS=427.216 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=MCE-DRUG NAME=Perospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ INCHIAUX=FBVFZWUMDDXLLG-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144037 SCANS=14313 47.469608 1.959 173.524658 2.761 177.048386 2.738 208.132706 3.19 427.216827 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144038 PEPMASS=427.216 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=MCE-DRUG NAME=Perospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ INCHIAUX=FBVFZWUMDDXLLG-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144038 SCANS=14314 44.049549 1.027 55.054298 3.158 67.0541 1.535 70.06514 1.344 81.069885 17.829 83.08548 2.151 93.069901 4.163 95.049133 17.997999 95.085526 12.774 98.060028 2.354 98.096466 5.9 108.080765 13.06 109.010719 1.284 109.06485 4.093 110.096443 10.678 136.021561 6.129 136.075562 1.868 138.091324 4.051 150.037354 3.511 151.032547 2.022 152.017075 0.956 154.086304 57.983002 163.03244 0.902 166.086456 61.528999 175.033035 0.948 177.048309 100.0 184.09697 26.145 202.043335 1.116 203.06395 6.693 205.079514 6.412 208.133469 21.542 217.067078 3.895 220.090652 1.386 251.175568 4.204 END IONS BEGIN IONS TITLE=CCMSLIB00010144039 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144039 SCANS=14315 42.033943 2.652 43.017979 0.937 44.049568 0.554 46.065231 0.301 50.015148 0.582 51.02298 22.306999 53.038635 3.565 55.017899 1.234 56.049583 0.416 58.065182 23.978001 58.068039 0.385 62.015148 0.147 63.022938 4.805 65.038582 6.961 69.033546 0.337 70.040161 0.27 70.065155 6.132 71.072884 0.527 72.080772 1.017 74.015106 0.426 75.022919 0.739 76.030762 0.492 77.038574 16.334999 77.041107 0.157 78.046394 0.695 79.054253 14.452 79.056953 0.179 81.033508 0.289 82.065155 0.837 84.080826 23.231001 85.088646 2.422 86.015106 0.26 87.022919 0.731 89.038574 6.887 91.054245 19.530001 91.059448 0.39 95.049156 30.846001 95.05275 0.266 95.056366 0.311 98.015121 0.658 99.022949 0.328 100.030724 0.183 102.046394 1.057 103.054283 0.901 104.062263 0.34 105.033699 0.427 105.044769 4.415 105.069977 1.348 107.04483 0.179 107.049171 84.992996 107.052498 0.624 107.055855 1.294 107.06636 0.576 109.065186 0.312 110.015221 0.241 111.022964 0.542 113.038582 0.35 115.049576 0.175 115.054276 33.424 115.056503 0.184 115.059067 0.256 116.062057 0.34 117.069931 17.27 119.049301 2.061 121.007286 0.147 122.015121 0.838 123.022957 0.313 126.046432 1.034 127.054207 0.298 128.062256 2.552 129.070023 8.788 131.049301 4.287 135.022812 0.126 137.038651 0.419 139.054337 0.994 141.069992 14.958 142.077866 6.233 143.085892 1.019 145.064972 0.558 149.038681 0.205 149.71666 0.616 150.046509 2.496 150.091721 0.286 151.054337 0.423 152.062378 1.125 153.070129 0.553 157.065002 1.006 165.070251 6.013 166.078049 5.029 167.085968 7.508 167.102097 0.297 173.120331 1.066 173.524231 0.327 173.528305 0.398 177.070587 0.861 178.078201 7.263 179.085938 6.192 181.065567 0.403 181.101501 2.06 186.128342 0.557 189.070541 0.37 190.078247 0.696 191.085953 3.54 192.093735 4.969 193.065491 0.292 193.101364 0.657 194.072998 7.571 195.08075 4.412 202.078171 12.683 203.08609 1.315 205.065735 0.643 205.102386 0.475 207.081039 5.059 207.117203 3.265 209.096558 1.229 215.086304 2.158 216.093719 0.907 217.1017 4.869 218.109528 0.307 219.081253 4.013 220.088882 9.724 233.096725 0.371 235.112076 23.558001 237.128845 0.244 280.098022 0.617 280.111938 0.481 280.134338 0.31 280.16983 100.0 280.227692 0.552 280.242279 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010144040 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144040 SCANS=14316 42.033943 2.652 43.017979 0.937 44.049568 0.554 46.065231 0.301 51.023163 0.345 53.038673 0.746 55.017921 0.857 56.049583 0.416 58.065182 23.978001 58.068039 0.385 65.038742 0.387 69.033546 0.337 70.040161 0.27 70.065155 6.132 71.072884 0.527 72.080772 1.017 77.038704 1.55 79.054276 14.452 82.065155 0.837 84.080826 23.231001 85.088646 2.422 91.054276 19.530001 91.059448 0.39 95.049217 8.61 95.056366 0.311 103.054283 0.901 104.062263 0.34 105.033699 0.427 105.044868 1.605 105.069977 1.348 107.049194 84.992996 107.055855 1.294 107.06636 0.576 109.065186 0.312 115.054344 15.636 117.069984 17.27 119.049301 2.061 128.062271 2.552 129.070023 8.788 131.049301 4.287 141.070068 12.398 142.077927 6.233 143.085892 1.019 145.064972 0.558 150.091721 0.286 152.062378 1.125 153.070129 0.553 157.065002 1.006 165.070251 6.013 166.078049 5.029 167.085968 7.508 167.102097 0.297 173.120331 1.066 173.524094 0.327 173.528305 0.398 177.070587 0.861 178.078201 7.263 179.085953 6.192 181.065567 0.403 181.101501 2.06 186.128342 0.557 189.070541 0.37 190.078247 0.696 191.085968 3.54 192.093735 4.969 193.065491 0.292 193.101364 0.657 194.073013 7.571 195.08075 4.412 202.078171 12.683 203.08609 1.315 205.065735 0.643 205.102386 0.475 207.081039 5.059 207.117233 3.265 209.096558 1.229 215.086304 2.158 216.093719 0.907 217.101715 4.869 218.109528 0.307 219.081253 4.013 220.088898 9.724 233.096725 0.371 235.112122 23.558001 237.128845 0.244 280.098022 0.617 280.111938 0.481 280.134338 0.31 280.16983 100.0 280.227692 0.552 280.242279 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010144041 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144041 SCANS=14317 58.064983 38.567001 84.080643 28.701 91.054054 15.114 107.049019 100.0 117.069794 16.924999 129.06958 7.834 141.069855 14.182 195.080231 8.755 217.101761 9.281 220.088135 8.27 235.112427 30.688999 280.170654 54.34 END IONS BEGIN IONS TITLE=CCMSLIB00010144042 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144042 SCANS=14318 42.033932 4.311 43.017971 1.076 44.049595 0.789 51.023163 0.561 53.038673 1.212 55.017956 1.394 56.049583 0.677 58.065182 28.643999 58.068077 0.546 65.038742 0.629 70.065147 9.968 71.072823 0.857 72.08075 1.554 77.038651 2.519 79.054276 23.493999 82.065147 1.36 84.080826 27.601999 85.088661 2.208 91.054276 31.75 91.059448 0.634 95.049225 13.998 95.056366 0.506 103.054283 1.465 104.062263 0.553 105.033691 0.524 105.044868 2.61 105.070015 2.192 107.049225 100.0 107.066139 0.553 109.065186 0.507 115.054352 25.419001 117.070015 23.75 119.049286 1.972 128.062302 4.148 129.070053 12.59 131.049332 6.969 141.070084 20.156 142.077988 7.572 143.08609 0.927 145.065002 0.908 152.062378 1.829 153.070129 0.899 157.065155 1.009 165.070251 9.776 166.078094 8.175 167.085999 12.206 167.102097 0.483 173.528214 0.647 177.070587 1.399 178.078232 11.808 179.086044 9.864 181.065628 0.655 181.101929 1.094 189.070541 0.601 190.078247 1.131 191.085999 5.756 192.093811 8.077 193.065491 0.474 194.073105 12.308 195.080978 1.975 202.078217 20.618999 203.086227 2.138 205.065735 1.046 207.081223 5.167 207.117523 0.841 215.086365 3.509 216.093903 1.474 217.101944 1.728 219.081253 6.524 220.089066 12.302 END IONS BEGIN IONS TITLE=CCMSLIB00010144043 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144043 SCANS=14319 44.049545 0.234 46.065216 0.29 58.065151 16.858 70.040161 0.27 70.065216 0.24 72.080704 0.288 84.080772 6.133 85.088623 0.303 91.054237 3.841 107.049118 32.266998 115.05426 1.065 117.069908 5.571 119.049294 0.458 129.069931 1.824 131.049225 0.405 141.069977 3.376 142.077789 1.336 157.064484 0.27 173.524094 0.327 173.528442 0.275 179.085861 0.49 181.100677 0.29 186.128799 0.292 191.085846 0.245 193.101181 0.308 194.072525 0.775 195.080521 1.369 202.077911 0.289 207.080856 1.576 207.117126 1.994 209.096436 0.967 217.101212 1.382 220.088394 0.933 235.112061 23.558001 237.128845 0.244 280.098022 0.617 280.111938 0.481 280.134338 0.31 280.16983 100.0 280.227692 0.552 280.242279 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010144044 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144044 SCANS=14320 42.03397 1.749 43.017982 1.103 44.049553 0.651 46.065247 0.354 55.017879 0.817 58.065216 28.211 58.068008 0.453 69.033546 0.397 70.065155 4.807 71.072945 0.615 72.080818 1.196 77.038864 0.602 79.054298 6.677 82.06517 0.77 84.080841 27.332001 85.088638 2.85 91.054291 19.641001 91.059456 0.356 95.04921 2.487 105.033707 0.503 105.069923 1.147 107.049217 100.0 107.055855 1.522 107.06649 0.678 115.054337 12.955 117.069992 20.319 119.049309 2.425 128.062149 0.91 129.070038 10.339 131.049286 4.23 141.070068 14.154 142.077896 7.334 143.08577 1.199 145.064911 0.409 150.091721 0.337 153.070129 0.391 157.065048 1.183 165.070251 3.049 166.077957 2.757 167.085922 6.131 173.120331 1.254 178.07811 4.041 179.085861 7.286 181.065475 0.354 181.101471 2.424 186.128098 0.655 191.085922 2.217 192.093658 4.879 193.10144 0.773 194.072968 8.872 195.080795 5.191 202.078094 8.998 203.085617 0.471 205.102386 0.558 207.080994 5.952 207.117249 3.841 209.096649 1.446 215.086182 1.396 216.093445 0.709 217.101807 5.729 218.109528 0.361 219.081268 1.606 220.088837 11.441 233.096725 0.436 235.11232 4.697 280.170227 2.085 END IONS BEGIN IONS TITLE=CCMSLIB00010144045 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144045 SCANS=14321 42.033943 4.311 43.017971 1.076 44.049595 0.789 51.023163 0.561 53.038673 1.212 55.017956 1.394 56.049583 0.677 58.065197 28.643999 58.068077 0.546 65.038742 0.629 70.065147 9.968 71.072823 0.857 72.08075 1.554 77.038651 2.519 79.054291 23.493999 82.065147 1.36 84.080841 27.601999 85.088661 2.208 91.054291 31.75 91.059448 0.634 95.04924 13.998 95.056366 0.506 103.054283 1.465 104.062263 0.553 105.033691 0.524 105.044868 2.61 105.070015 2.192 107.04924 100.0 107.066139 0.553 109.065186 0.507 115.054367 25.419001 117.070038 23.75 119.049286 1.972 128.062302 4.148 129.070084 12.59 131.049332 6.969 141.070114 20.156 142.078018 7.572 143.08609 0.927 145.065002 0.908 152.062378 1.829 153.070129 0.899 157.065155 1.009 165.070251 9.776 166.078125 8.175 167.086014 12.206 167.102097 0.483 173.527695 0.55 177.070587 1.399 178.078232 11.808 179.086075 9.864 181.065628 0.655 181.101929 1.094 189.070541 0.601 190.078247 1.131 191.086044 5.756 192.093826 8.077 193.065491 0.474 194.073135 12.308 195.080978 1.975 202.078232 20.618999 203.086227 2.138 205.065735 1.046 207.081223 5.167 207.117523 0.841 215.086365 3.509 216.093903 1.474 217.101944 1.728 219.081253 6.524 220.089035 12.302 END IONS BEGIN IONS TITLE=CCMSLIB00010144046 PEPMASS=280.17 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=MCE-DRUG NAME=doxepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1\c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ INCHIAUX=ODQWQRRAPPTVAG-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144046 SCANS=14322 44.049545 0.234 46.065216 0.29 58.06517 16.858 70.040161 0.27 70.065216 0.24 72.080704 0.288 84.080795 6.133 85.088623 0.303 91.054237 3.841 107.049141 32.266998 115.05426 1.065 117.069908 5.571 119.049294 0.458 129.069931 1.824 131.049225 0.405 141.069977 3.376 142.077789 1.336 157.064484 0.27 173.528442 0.275 179.085861 0.49 181.100677 0.29 186.128799 0.292 191.085846 0.245 193.101181 0.308 194.072525 0.775 195.080521 1.369 202.077911 0.289 207.080856 1.576 207.117126 1.994 209.096436 0.967 217.101212 1.382 220.088394 0.933 235.112091 23.558001 237.128845 0.244 280.098022 0.617 280.111938 0.481 280.1698 100.0 280.227692 0.552 280.242279 0.772 END IONS BEGIN IONS TITLE=CCMSLIB00010144047 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144047 SCANS=14323 41.026089 1.509 41.038654 2.11 42.033894 18.389999 43.041729 0.864 44.049438 3.596 53.038654 0.483 54.033871 2.824 55.02914 0.686 55.041683 1.989 55.054256 0.615 56.0495 15.52 57.057266 2.982 58.064972 9.301 63.022964 0.907 67.041649 1.386 67.05423 0.75 68.049377 9.478 69.044716 8.186 69.057106 2.869 69.069893 0.436 70.060921 0.902 70.06498 36.894001 71.072807 0.933 72.080528 2.645 74.015068 0.568 75.02298 0.481 76.030754 0.543 79.054222 0.61 80.049454 2.797 81.044731 4.091 81.057304 2.342 82.052536 2.632 82.064987 9.885 83.060341 29.768999 83.072769 2.558 84.080551 4.262 85.027985 0.779 85.075813 2.353 85.088371 2.419 87.022919 1.006 89.038544 0.867 94.065132 1.462 95.060371 1.245 96.068184 2.446 96.080734 28.655001 97.028374 1.148 97.075989 41.647999 97.088387 2.365 98.015099 1.615 98.083778 100.0 98.08667 1.249 98.096222 5.367 99.022919 0.561 99.091469 2.605 102.046494 0.549 109.076019 0.908 111.02298 0.664 111.091484 6.729 111.104149 1.345 112.099281 2.929 113.107224 3.072 115.054184 0.769 122.015121 0.688 123.022881 0.576 123.091629 0.857 124.09948 3.31 125.10714 2.759 126.046387 1.4 138.11525 0.568 139.05423 1.682 139.122971 27.128 140.13063 2.836 149.038696 0.63 149.706314 1.309 149.713257 1.134 149.716263 2.151 149.719254 0.799 149.725967 0.633 149.729965 0.855 152.062119 3.462 153.069931 0.619 160.973526 1.555 161.975937 0.898 165.070053 2.604 173.516159 0.868 173.52269 1.758 173.523849 1.658 173.526733 0.675 173.529404 1.515 184.034515 0.659 185.04213 1.872 189.070114 1.172 195.026505 0.922 196.034317 9.158 197.042145 9.425 202.077972 2.536 203.085815 5.34 210.050476 2.579 213.037231 6.933 221.017929 0.998 221.042389 21.042999 222.050552 2.021 223.058807 0.932 226.054794 3.241 227.057617 3.064 228.024338 1.286 228.051941 1.368 229.054794 1.545 232.034042 0.457 234.050095 3.484 235.046295 0.412 235.057983 23.360001 236.052917 0.882 236.065735 29.771999 237.037048 1.016 237.073578 7.633 241.088806 0.873 242.096573 0.421 250.069489 1.297 253.068878 3.231 261.004028 0.459 278.10083 0.844 292.116364 3.366 304.046722 7.613 335.157837 3.56 344.078064 5.507 444.044037 2.405 444.177368 39.244999 444.250854 0.942 END IONS BEGIN IONS TITLE=CCMSLIB00010144048 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144048 SCANS=14324 42.033779 9.943 44.049377 7.612 56.049339 5.784 57.057152 4.204 58.064941 19.691 68.049232 20.066 69.057053 6.073 70.060921 1.91 70.064896 78.106003 71.072708 1.975 72.080528 5.599 80.049393 2.366 82.06488 20.926001 83.060097 6.551 83.072701 5.416 84.080513 9.023 85.027985 1.649 85.075783 4.981 85.088371 5.122 96.080528 17.504999 97.07579 23.038 97.088203 5.006 98.083618 100.0 98.095932 8.613 99.091469 5.514 111.091461 14.246 111.104149 2.847 112.099281 6.201 113.107224 6.503 125.10714 5.84 139.122849 22.719999 140.130585 6.004 160.973526 3.292 161.975937 1.901 173.516159 1.837 173.521606 3.722 173.529404 3.207 196.034317 3.979 197.04216 19.952 202.078003 5.369 203.085892 11.306 210.050476 5.46 213.037231 14.678 221.017929 2.113 221.04245 44.549 222.050705 4.279 223.058807 1.973 226.054794 6.861 227.057617 6.486 228.051941 2.897 229.054794 3.27 234.050095 7.376 235.058182 36.726002 236.065887 29.893 237.073853 5.368 250.069489 2.747 253.068878 6.839 278.10083 1.786 292.116364 7.125 304.047028 16.118 335.157837 7.537 344.078064 11.658 444.044037 5.092 444.177368 83.083 444.250854 1.995 END IONS BEGIN IONS TITLE=CCMSLIB00010144049 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144049 SCANS=14325 42.033791 12.219 44.049385 9.355 56.049343 7.108 57.057137 5.166 58.064953 20.115999 68.049255 24.658001 69.057076 6.847 70.064911 95.981003 72.080551 6.57 80.049393 2.908 82.064903 25.716 83.060135 8.05 83.07267 4.618 84.080505 9.023 85.07579 6.121 85.088493 2.493 96.080551 21.511 97.075821 28.309999 97.088173 4.238 98.083649 100.0 98.095894 8.306 99.091637 2.719 111.091492 17.507 112.099289 5.813 113.107285 5.571 125.107193 5.285 139.122864 18.018 160.973358 4.045 161.975937 2.337 173.522247 4.574 173.530121 3.051 196.034317 4.889 197.042206 24.518999 202.078003 6.598 203.085892 13.894 210.050446 6.71 213.037292 18.038 221.017929 2.596 221.04248 54.743999 222.050613 5.258 223.058807 2.424 226.054886 6.932 227.057739 7.312 228.052277 3.56 229.054977 4.019 234.050095 9.064 235.058197 45.131001 236.065918 26.333 237.073822 6.596 250.069351 2.769 253.069092 8.404 304.047272 8.892 END IONS BEGIN IONS TITLE=CCMSLIB00010144050 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144050 SCANS=14326 70.064751 3.465 97.0756 2.783 98.083466 9.498 173.516159 2.211 173.528839 3.861 335.157501 9.072 344.076813 3.358 444.044037 6.129 444.177368 100.0 444.250854 2.402 END IONS BEGIN IONS TITLE=CCMSLIB00010144051 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144051 SCANS=14327 42.033752 3.69 44.04937 4.656 56.049328 2.801 57.057175 2.826 58.064934 19.691 68.049194 12.201 69.05703 6.073 70.060921 1.91 70.06488 54.823002 71.072708 1.975 72.080513 5.599 82.06485 13.191 83.060013 2.828 83.072723 5.416 84.080513 9.023 85.027985 1.649 85.075768 4.17 85.088326 5.122 96.08049 12.531 97.075775 19.413 97.088226 5.006 98.083603 100.0 98.095963 8.613 99.091408 5.514 111.091423 11.848 111.104149 2.847 112.099281 6.201 113.107185 6.503 125.107094 5.84 139.122849 22.719999 140.130585 6.004 160.973831 1.669 173.520844 3.126 197.041977 6.173 203.085892 3.788 210.050552 1.779 213.037018 4.104 221.042343 12.548 222.050873 2.392 226.054718 6.861 227.05751 6.486 228.05159 2.784 229.054596 2.909 235.058151 15.337 236.065872 29.893 237.073883 4.864 250.069595 2.747 253.068619 5.591 278.10083 1.786 292.116364 7.125 304.046906 16.118 335.158508 4.219 344.078369 11.658 444.177307 1.875 END IONS BEGIN IONS TITLE=CCMSLIB00010144052 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144052 SCANS=14328 42.033806 12.219 44.049423 9.355 56.049397 7.108 57.057148 5.166 58.064972 20.115999 68.049324 24.658001 69.057182 6.847 70.064949 95.981003 72.080612 6.57 80.049393 2.908 82.064941 25.716 83.060173 8.05 83.072815 4.618 84.080551 9.023 85.075806 6.121 85.088821 2.364 96.080597 21.511 97.075867 28.309999 97.088333 4.238 98.083694 100.0 98.09597 8.306 99.091637 2.719 111.09156 17.507 112.09935 5.813 113.107353 5.571 125.107117 5.285 139.122955 18.018 160.973495 4.045 173.522247 4.574 196.034317 4.889 197.042282 24.518999 202.078445 6.598 203.085938 13.894 210.050537 6.71 213.037399 18.038 221.017929 2.596 221.042572 54.743999 222.050919 5.258 223.058807 2.424 226.054794 6.932 227.057907 7.312 228.052597 3.56 229.055328 4.019 234.050247 9.064 235.058258 45.131001 236.066025 26.333 237.073715 6.596 250.069351 2.769 253.068893 8.404 304.047516 8.892 END IONS BEGIN IONS TITLE=CCMSLIB00010144053 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144053 SCANS=14329 70.064751 3.465 97.0756 2.783 98.083473 9.498 173.528839 3.861 335.157288 9.072 344.076813 3.358 444.044098 6.129 444.177429 100.0 444.250854 2.402 END IONS BEGIN IONS TITLE=CCMSLIB00010144054 PEPMASS=444.177 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=MCE-DRUG NAME=thiothixene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- INCHIAUX=GFBKORZTTCHDGY-UWVJOHFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144054 SCANS=14330 42.033684 3.69 44.049316 4.656 56.049301 2.801 57.057102 2.826 58.064888 19.691 68.049126 12.201 69.056976 6.073 70.064827 54.823002 71.072609 1.975 72.080437 5.599 82.064781 13.191 83.059959 2.828 83.072647 5.357 84.080414 9.023 85.075676 4.023 85.08831 5.122 96.080414 12.348 97.075706 19.413 97.088181 5.006 98.083527 100.0 98.09584 8.613 99.091278 4.633 111.091309 11.848 111.104034 2.847 112.099167 6.201 113.107079 6.503 125.106995 5.84 139.122772 22.719999 140.130432 5.941 173.520065 3.126 197.041855 6.173 203.085419 3.788 213.037003 4.104 221.042252 12.548 222.050873 2.392 226.054642 6.861 227.057358 6.486 228.051956 2.784 229.054398 2.739 235.057999 15.337 236.06572 29.893 237.073456 4.864 250.069595 2.747 253.068558 5.591 292.116425 7.125 304.046783 16.118 335.158478 4.219 344.0784 11.658 444.177307 1.875 END IONS BEGIN IONS TITLE=CCMSLIB00010144055 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144055 SCANS=14331 42.033813 0.537 44.049412 1.461 56.049381 1.215 57.057171 1.263 70.064934 3.252 72.080574 100.0 72.085411 1.332 72.087807 1.822 72.089935 0.92 72.09272 0.439 149.699448 0.152 149.701675 0.154 149.706055 0.532 149.709869 0.273 149.71312 0.97 149.717789 1.239 149.719803 0.648 149.722733 0.292 149.726242 0.175 149.729904 0.251 173.51622 0.362 173.522903 0.651 173.527191 0.608 173.530991 0.496 173.533585 0.33 411.19281 0.352 481.235992 0.357 526.294128 4.313 END IONS BEGIN IONS TITLE=CCMSLIB00010144056 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144056 SCANS=14332 42.033813 0.537 44.049412 1.461 56.049381 1.215 57.057171 1.263 70.064934 3.252 72.080574 100.0 72.085411 1.332 72.087807 1.822 72.089935 0.92 72.09272 0.439 173.51622 0.362 173.527634 0.608 173.530991 0.496 173.533585 0.33 411.19281 0.352 481.235992 0.357 526.294128 4.313 END IONS BEGIN IONS TITLE=CCMSLIB00010144057 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144057 SCANS=14333 42.033813 0.724 44.049404 1.971 56.049381 1.639 57.057182 1.705 70.064941 4.388 72.080566 100.0 72.085411 0.994 72.087822 1.749 72.089966 0.981 173.527634 0.82 411.19281 0.474 END IONS BEGIN IONS TITLE=CCMSLIB00010144058 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144058 SCANS=14334 44.049427 0.478 57.057133 0.378 70.064903 0.867 72.080566 100.0 72.085457 1.332 72.087807 1.822 72.089905 0.92 72.09272 0.439 173.515137 0.302 173.53096 0.496 173.533585 0.33 481.235992 0.357 526.293884 1.054 END IONS BEGIN IONS TITLE=CCMSLIB00010144059 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144059 SCANS=14335 72.080612 100.0 72.085258 1.318 72.087753 0.983 173.51712 1.055 173.531021 1.337 526.294189 12.566 END IONS BEGIN IONS TITLE=CCMSLIB00010144060 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144060 SCANS=14336 42.033813 0.724 44.049404 1.971 56.049366 1.639 57.057167 1.705 70.064926 4.388 72.080559 100.0 72.085411 0.994 72.087837 1.749 72.089966 0.981 173.527634 0.82 411.19281 0.474 END IONS BEGIN IONS TITLE=CCMSLIB00010144061 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144061 SCANS=14337 44.049427 0.478 57.057133 0.378 70.064919 0.867 72.080536 100.0 72.08551 1.332 72.087814 1.822 72.089859 0.92 72.09272 0.439 173.515137 0.302 173.533585 0.33 481.235992 0.357 526.293091 1.054 END IONS BEGIN IONS TITLE=CCMSLIB00010144062 PEPMASS=526.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almonertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34) INCHIAUX=DOEOECWDNSEFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144062 SCANS=14338 72.080612 100.0 72.085258 1.318 173.51712 1.055 526.294189 12.566 END IONS BEGIN IONS TITLE=CCMSLIB00010144063 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144063 SCANS=14339 40.683475 0.253 40.685669 0.355 41.03867 1.548 42.033913 6.345 43.017925 3.463 43.054317 0.841 44.049541 35.006001 44.051643 0.382 45.033577 0.225 50.015167 0.116 51.022987 0.198 53.038631 11.746 55.054253 3.975 56.0495 0.486 57.033546 0.242 57.057346 0.153 63.022915 0.104 65.038574 0.202 67.041641 0.258 67.054245 0.47 68.049477 0.216 69.06987 0.638 70.065086 2.436 71.049133 5.686 72.08075 0.316 74.015106 0.327 75.022934 0.284 76.030777 0.268 77.038605 0.129 79.054123 0.074 80.049446 0.401 82.065086 1.111 83.072975 0.196 84.080757 0.403 87.022957 0.112 94.065178 0.088 95.049156 0.108 96.080742 1.663 98.015129 0.722 98.096352 19.084 98.100204 0.204 99.022949 0.263 100.030762 0.167 100.075455 1.029 110.015045 0.088 111.022903 0.141 114.083885 0.148 114.086693 0.447 114.091339 58.181 114.095352 0.402 114.099213 0.851 114.10556 0.517 114.109497 0.403 115.054268 0.25 119.999496 0.111 121.007256 0.179 122.015144 0.68 123.022919 0.407 124.021561 0.112 124.030937 0.107 124.112061 4.935 125.038734 0.115 142.112335 0.153 142.11615 0.583 142.122635 100.0 142.125107 1.653 142.129257 0.783 142.133881 0.437 142.148468 0.301 149.038712 0.412 149.713791 0.128 149.716278 0.422 150.046524 3.226 151.054321 0.585 169.064972 0.721 173.521149 0.261 173.524384 0.276 177.057526 0.449 178.065338 0.441 179.060638 0.215 203.060547 0.087 204.068359 0.277 205.076279 4.52 231.091492 0.291 232.100296 0.299 237.048401 14.971 265.080048 0.93 280.062469 0.233 366.163513 17.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010144064 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144064 SCANS=14340 40.683475 0.61 40.685669 0.855 42.033859 0.876 44.049419 29.923 44.051643 0.92 53.03849 1.203 55.054119 2.306 56.049423 1.14 70.064926 5.866 71.048866 1.642 82.06498 0.98 84.080605 0.803 96.080566 3.701 98.096169 21.129999 100.075455 2.478 114.091156 100.0 114.099472 2.049 114.10556 1.246 114.109497 0.969 124.111832 3.043 142.122452 83.941002 142.133759 1.053 142.148468 0.726 173.521149 0.628 173.523758 0.664 204.068283 0.666 205.076294 10.887 231.091492 0.701 232.100296 0.721 237.048538 10.018 265.080048 2.241 280.062469 0.561 366.163513 41.705002 END IONS BEGIN IONS TITLE=CCMSLIB00010144065 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144065 SCANS=14341 42.033859 0.936 44.049442 31.979 44.051643 0.983 53.03849 1.286 55.05415 2.465 56.049423 1.218 70.064964 6.269 71.048943 1.755 82.06498 1.047 84.080589 0.859 96.08062 3.956 98.096268 13.436 100.075493 2.648 114.09124 100.0 114.099319 1.903 114.105804 1.243 114.10965 0.829 124.111908 3.252 142.122635 36.569 204.068283 0.712 205.076309 11.635 231.091492 0.749 232.100342 0.754 237.048569 10.209 265.080414 0.609 END IONS BEGIN IONS TITLE=CCMSLIB00010144066 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144066 SCANS=14342 40.683475 1.463 40.685669 2.051 98.095993 16.0 114.090927 22.742001 142.122253 92.752998 142.133972 1.384 173.523758 1.593 237.047546 1.506 265.079529 1.497 366.163452 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144067 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144067 SCANS=14343 44.049355 12.017 55.054024 0.796 70.064842 2.949 71.048653 0.52 84.080627 0.454 96.080475 1.889 98.096161 21.129999 100.075409 2.072 114.091103 100.0 114.099609 2.049 114.105339 1.246 114.109375 0.969 124.111755 2.9 142.122467 83.941002 142.133652 1.053 142.148468 0.726 173.521149 0.628 205.076187 2.633 232.100266 0.721 237.048553 10.018 265.080078 2.241 280.062469 0.561 366.165436 0.816 END IONS BEGIN IONS TITLE=CCMSLIB00010144068 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144068 SCANS=14344 44.049416 33.588001 53.038429 1.43 55.054146 2.425 56.049408 1.235 70.064911 6.301 71.048981 1.75 82.065102 1.472 96.080574 3.599 98.096252 12.54 100.075485 2.703 114.091248 100.0 114.099152 1.832 124.111946 2.635 142.122665 33.563999 204.068436 1.27 205.076355 11.209 237.048874 9.232 END IONS BEGIN IONS TITLE=CCMSLIB00010144069 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144069 SCANS=14345 98.095978 17.108 114.090935 26.903 142.122269 93.069 173.523758 3.243 265.079315 2.618 366.163483 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144070 PEPMASS=366.163 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=MCE-DRUG NAME=periciazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144070 SCANS=14346 44.049328 12.017 55.054024 0.796 70.064819 2.949 71.048653 0.52 84.080627 0.454 96.080444 1.889 98.096107 21.129999 100.075325 2.072 114.091034 100.0 114.099831 2.049 114.105339 1.246 114.109375 0.969 124.111687 2.9 142.122391 83.941002 142.133652 1.053 142.148468 0.726 173.521149 0.628 205.076157 2.633 232.100266 0.721 237.048431 10.018 265.079926 2.241 280.062469 0.561 366.165436 0.816 END IONS BEGIN IONS TITLE=CCMSLIB00010144071 PEPMASS=455.037 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=MCE-DRUG NAME=cefazolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 INCHIAUX=MLYYVTUWGNIJIB-BXKDBHETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144071 SCANS=14347 40.018269 0.753 41.038685 1.432 44.97942 21.870001 53.038666 0.713 54.033901 0.983 55.029064 1.763 56.049534 1.771 57.044678 1.341 66.033844 30.531 68.049416 2.144 68.979355 0.369 69.044662 1.705 70.99501 0.359 71.035072 1.254 72.998085 0.532 73.010666 2.435 80.049438 3.532 82.994995 0.339 84.044418 5.061 84.05555 2.099 84.974297 0.471 85.010628 3.403 85.039589 1.114 93.0448 0.367 95.060326 1.648 96.055527 3.16 97.010628 4.565 99.001015 0.89 99.013649 1.519 100.021545 3.942 100.050484 4.441 101.005646 0.988 106.052643 0.638 107.060333 3.271 108.068153 2.721 110.005981 0.456 112.021584 4.854 112.039352 43.016998 112.041786 0.351 112.050545 0.718 114.091286 2.196 119.060425 6.244 120.068207 5.035 122.005859 1.832 124.021606 5.864 124.050629 1.478 126.037201 1.196 127.019844 1.14 128.016495 2.422 128.02771 2.105 132.988831 8.77 134.071777 0.768 139.032562 4.5 140.045517 1.123 141.04808 1.408 149.716232 2.243 149.718018 0.851 151.032578 2.562 152.016602 3.54 153.048264 15.113 153.052017 0.326 155.996521 0.738 156.003906 0.674 156.011459 100.0 156.01889 0.696 156.022659 0.477 157.018494 0.715 157.030624 0.363 158.027298 0.475 161.082443 0.449 162.066635 0.973 166.043732 3.909 166.068527 0.859 173.518555 1.053 173.52153 0.402 173.523788 1.178 173.526581 0.748 178.043839 2.89 179.027771 0.854 190.084976 0.829 195.070297 1.067 206.038986 1.931 223.065857 1.377 227.085754 1.835 239.090042 9.548 252.044556 2.787 295.062408 6.695 323.057312 9.32 340.170532 0.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144072 PEPMASS=455.037 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=MCE-DRUG NAME=cefazolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 INCHIAUX=MLYYVTUWGNIJIB-BXKDBHETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144072 SCANS=14348 44.979294 3.91 55.028912 4.198 57.044586 3.194 68.049278 5.105 69.044548 4.059 71.035072 2.986 80.049362 8.409 84.055481 4.997 85.010536 8.103 85.03949 2.653 95.060249 3.923 96.05545 7.523 97.010536 10.87 99.001015 2.119 99.013535 3.616 100.021507 5.156 100.050392 10.573 107.060249 7.787 108.068062 6.478 112.021515 11.558 112.03933 9.047 112.050545 1.709 114.091286 5.228 119.060371 5.962 120.068092 9.073 122.005814 4.363 124.021568 13.962 124.050598 3.518 126.037163 2.848 127.019775 2.713 128.027695 5.012 132.988831 20.879999 134.071777 1.829 139.032532 10.715 140.045517 2.674 141.047974 3.353 151.032532 6.1 152.016602 5.237 153.048294 18.179001 155.996521 1.758 156.011536 100.0 157.018494 1.703 162.066711 2.317 166.043762 9.308 166.068527 2.044 173.518555 2.508 173.523026 2.762 178.043915 6.881 179.027771 2.034 190.084976 1.973 195.070297 2.54 206.038986 4.598 223.065857 3.278 227.085754 4.368 239.090042 22.732 252.044678 6.635 295.062469 15.941 323.057312 22.188999 340.170532 2.353 END IONS BEGIN IONS TITLE=CCMSLIB00010144073 PEPMASS=455.037 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=MCE-DRUG NAME=cefazolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 INCHIAUX=MLYYVTUWGNIJIB-BXKDBHETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144073 SCANS=14349 71.03508 3.269 85.010727 2.173 85.039444 2.822 96.055389 4.133 100.021507 3.21 100.050377 12.208 112.021553 5.029 112.039444 2.538 112.050545 1.973 124.021667 6.134 124.050507 4.062 126.037224 3.288 128.027817 3.282 132.988831 15.893 139.03241 3.843 141.047974 3.872 151.032578 2.369 152.016693 6.047 153.048279 20.99 156.011551 100.0 157.018494 1.966 162.066803 2.043 166.043884 10.747 173.523026 3.189 178.04393 7.945 179.027771 2.348 190.084976 2.278 195.070557 2.294 206.038879 5.309 223.065414 2.995 227.085754 5.044 239.089996 19.587999 252.044876 7.661 295.062531 13.413 323.057007 6.444 340.169952 2.364 END IONS BEGIN IONS TITLE=CCMSLIB00010144074 PEPMASS=455.037 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=MCE-DRUG NAME=cefazolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 INCHIAUX=MLYYVTUWGNIJIB-BXKDBHETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144074 SCANS=14350 44.979294 18.726 55.028912 20.107 57.044586 15.295 68.049278 24.447001 69.044548 19.437 80.049362 40.271 84.055481 23.93 85.01049 38.806 85.039528 12.704 95.060249 18.789 96.055473 36.028 97.010536 52.056999 99.001015 10.148 99.013535 17.319 100.02153 24.694 100.050453 22.177999 107.060249 37.293999 108.068062 31.023001 112.021507 55.353001 112.039307 43.327 114.091286 25.035999 119.060371 28.552999 120.068092 43.451 122.005814 20.893999 124.021576 66.866997 126.036705 8.701 127.019775 12.994 128.027618 24.004999 132.988846 100.0 134.071777 8.759 139.032562 51.314999 151.032562 29.215 153.048264 23.261 156.01152 95.402 166.043594 15.085 166.068527 9.791 173.519287 11.398 178.043961 13.38 END IONS BEGIN IONS TITLE=CCMSLIB00010144075 PEPMASS=455.037 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=MCE-DRUG NAME=cefazolin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 INCHIAUX=MLYYVTUWGNIJIB-BXKDBHETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144075 SCANS=14351 71.035072 2.986 96.055481 2.118 100.021446 1.85 100.050385 9.939 112.021484 3.398 124.021378 3.05 124.05072 2.635 126.037529 1.831 132.988831 12.832 139.032593 2.512 140.045517 2.674 151.032379 2.101 152.016495 5.085 153.04834 13.941 155.996521 1.758 156.01152 100.0 162.066635 2.317 166.043655 5.327 173.517853 2.508 178.043884 5.552 195.070099 2.54 206.039139 3.574 223.066208 3.278 239.090088 22.732 252.044434 5.175 295.062408 15.941 323.057404 22.188999 340.171021 2.353 END IONS BEGIN IONS TITLE=CCMSLIB00010144076 PEPMASS=513.357 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=MCE-DRUG NAME=AKBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 INCHIAUX=HMMGKOVEOFBCAU-BCDBGHSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144076 SCANS=14352 51.023003 7.078 53.038628 4.764 55.05426 21.761 65.038605 16.370001 67.054192 31.440001 69.069763 20.649 77.038589 15.193 78.04644 14.735 79.054245 8.015 81.069687 28.02 91.054283 33.571999 93.069801 27.923 95.049179 14.923 95.085487 64.070999 102.046471 16.561001 103.05423 6.272 104.062103 7.235 105.069786 32.209 107.085358 39.007 109.101028 34.396999 115.054314 8.799 117.069908 6.041 119.085518 100.0 121.101105 35.380001 123.11676 15.419 126.046417 10.961 127.054169 5.77 128.062088 55.005001 129.069916 13.432 131.085602 14.937 133.101242 27.040001 135.080276 16.166 135.116821 11.774 137.132339 16.601999 143.085678 15.197 145.101166 30.907 147.116898 15.671 149.096222 35.367001 149.711365 13.697 149.715225 15.197 149.717941 6.302 152.062332 4.345 158.109207 11.623 159.116684 33.772999 161.096222 18.287001 161.132645 45.923 165.070114 21.207001 171.116653 9.932 173.096664 4.581 173.13269 79.887001 173.517593 12.223 173.525009 20.157 173.531586 11.447 175.148468 24.559 201.128159 12.539 215.180008 13.005 219.13858 10.514 233.190552 15.022 269.226959 13.225 513.359192 54.238998 END IONS BEGIN IONS TITLE=CCMSLIB00010144077 PEPMASS=513.357 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=MCE-DRUG NAME=AKBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 INCHIAUX=HMMGKOVEOFBCAU-BCDBGHSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144077 SCANS=14353 67.054077 22.503 69.069763 37.791 81.069687 51.280998 93.069641 40.428001 95.049164 18.256001 95.085403 98.720001 105.069641 58.945999 107.085358 71.389 109.101028 62.952 119.085373 100.0 121.100998 64.750999 123.11676 28.219999 131.085602 27.337 133.101273 49.487 135.080276 29.586 135.116821 21.548 137.132339 30.382999 145.10112 56.563 147.116898 28.681 149.096222 64.726997 149.711365 25.066999 159.116684 61.810001 161.096176 20.75 161.13266 58.976002 171.116653 18.177999 173.132629 68.097 173.517593 22.368999 173.525589 33.237 173.531586 20.950001 175.148468 44.945999 201.128159 22.948 215.180008 23.801001 219.13858 19.243 233.190552 27.492001 269.226959 24.204 513.359192 99.265999 END IONS BEGIN IONS TITLE=CCMSLIB00010144078 PEPMASS=513.357 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=MCE-DRUG NAME=AKBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 INCHIAUX=HMMGKOVEOFBCAU-BCDBGHSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144078 SCANS=14354 67.054077 22.503 69.069733 37.791 81.069679 51.280998 93.069641 40.428001 95.085419 98.720001 105.069733 58.945999 107.085411 71.389 109.101105 62.952 119.085464 100.0 121.101051 64.750999 123.116638 24.597 131.085602 27.337 133.101212 49.487 135.08017 29.586 135.116913 21.469999 145.101151 56.563 147.11702 28.681 149.096207 64.726997 159.116684 61.810001 161.096176 20.75 161.132599 39.764 173.132736 68.097 173.525589 33.237 175.148392 28.798 END IONS BEGIN IONS TITLE=CCMSLIB00010144079 PEPMASS=513.357 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=MCE-DRUG NAME=AKBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 INCHIAUX=HMMGKOVEOFBCAU-BCDBGHSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144079 SCANS=14355 149.711365 25.253 173.531586 21.104 513.359192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144080 PEPMASS=513.357 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=MCE-DRUG NAME=AKBA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 INCHIAUX=HMMGKOVEOFBCAU-BCDBGHSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144080 SCANS=14356 69.069832 22.468 81.069702 45.080002 95.049164 21.691 95.085381 100.0 105.069405 27.073999 107.085266 45.327 109.100929 55.112 119.085228 76.137001 121.100929 66.067001 123.116867 33.529999 133.101349 38.806 135.080429 22.610001 135.11673 25.601999 137.132339 36.101002 145.101074 29.388 147.11676 31.299999 149.096268 35.698002 159.116699 55.042999 161.132706 70.073997 171.116653 21.598 173.132492 68.158997 173.517593 26.579 175.148514 53.403 201.128159 27.266001 215.180008 28.280001 219.13858 22.864 233.190552 32.665001 269.226959 28.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010144081 PEPMASS=369.035 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=MCE-DRUG NAME=194423-15-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1 INCHI=InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) INCHIAUX=HTUBKQUPEREOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144081 SCANS=14357 41.002438 1.415 41.004681 2.087 51.022945 0.41 53.038662 0.4 55.017899 3.535 59.020679 0.249 65.038574 4.74 77.038551 0.611 78.033836 0.311 80.049454 0.552 90.033813 0.455 92.049461 4.909 93.057358 5.056 94.065117 2.711 95.049149 4.898 96.04438 0.348 104.049461 1.729 105.044724 0.953 116.04953 0.428 117.057289 0.46 118.052605 0.342 118.065262 0.605 119.060455 1.056 120.044418 0.637 130.065079 0.868 131.060425 2.619 133.063599 7.299 133.07518 0.513 134.047592 3.3 134.060074 2.662 134.072052 0.535 140.049469 0.334 141.044785 0.786 142.052505 0.329 143.060364 1.502 144.055679 2.885 145.039734 1.302 146.060257 0.61 149.713684 1.01 149.716415 1.346 149.719299 0.895 153.057373 0.421 154.065094 0.704 155.060242 0.333 156.055649 0.277 157.063477 1.189 158.07135 1.743 159.055359 1.306 163.041702 0.292 164.049576 1.508 165.044891 0.391 168.055786 4.807 169.051056 0.473 169.063644 0.758 170.071548 0.605 171.975937 1.48 172.959381 0.811 173.071091 0.939 173.518341 0.774 173.522232 0.726 173.52446 0.819 173.528152 0.655 179.060516 1.505 180.068298 0.687 181.076126 1.793 181.960098 0.986 183.066895 0.294 184.074554 2.429 185.058624 0.348 185.082535 3.473 186.066345 0.389 187.074585 1.014 188.049469 0.312 189.044846 0.78 190.065277 2.53 191.060593 0.931 192.068359 0.52 193.063431 0.257 193.076309 0.382 194.071457 0.523 195.07811 0.528 196.050613 0.629 196.970718 0.651 198.066559 1.077 206.071487 2.428 207.079346 11.312 207.091965 0.313 208.087189 11.014 209.071075 0.436 209.095016 2.709 210.079193 1.668 213.077576 3.921 215.060684 0.593 216.068634 0.919 217.063736 1.082 217.076431 2.745 218.071579 3.983 219.079514 5.595 220.087372 8.544 221.095245 0.933 231.066681 0.469 232.07457 0.531 233.082489 13.223 233.095245 0.388 234.066513 0.477 234.090332 17.372 234.102829 1.803 235.074524 0.626 235.084305 0.282 235.086838 1.151 235.098129 67.348999 235.109573 0.941 236.067902 0.624 236.070862 0.389 236.082108 99.563004 236.093262 0.457 236.095825 0.42 236.106064 5.496 237.090149 8.448 242.071716 0.24 243.079376 1.481 244.087204 5.936 245.082428 1.681 245.095093 0.513 246.0905 0.44 246.101715 1.075 247.098282 0.845 259.097961 0.624 261.078278 2.351 261.097137 0.27 261.113678 53.040001 262.085358 0.38 262.097656 0.761 262.122223 0.505 263.094147 3.477 266.080078 0.679 269.082397 0.255 271.098755 0.232 272.082092 1.082 274.085358 0.783 285.998047 1.108 287.005981 2.782 288.014038 0.845 289.070465 0.527 289.109009 45.623001 290.11673 2.37 295.982056 0.418 296.98999 1.265 297.997894 3.432 313.008789 30.360001 314.01889 0.535 315.024445 11.421 316.008606 8.891 341.040192 1.191 369.034485 100.0 369.14209 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010144082 PEPMASS=369.035 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=MCE-DRUG NAME=194423-15-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1 INCHI=InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) INCHIAUX=HTUBKQUPEREOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144082 SCANS=14358 41.002438 1.415 41.004681 2.087 55.017921 3.535 65.038567 0.565 93.057358 5.056 104.049553 1.093 118.065262 0.605 119.060493 1.056 120.044418 0.637 130.065079 0.868 133.063599 7.299 133.07518 0.513 134.047607 3.3 134.072052 0.535 144.055695 2.885 145.039734 1.302 146.060257 0.61 149.713425 1.01 149.719025 0.895 168.056137 0.478 169.063644 0.758 170.071548 0.605 171.975937 1.48 172.959381 0.811 173.071091 0.939 173.518341 0.774 173.528152 0.655 181.960098 0.986 185.08252 3.473 187.074585 1.014 194.071457 0.523 195.07811 0.528 196.050507 0.551 196.970718 0.651 198.066559 1.077 207.079361 1.426 208.087311 7.396 209.095062 2.709 210.079193 1.668 213.077576 3.921 218.072006 1.272 219.079636 5.595 220.087433 8.544 221.095322 0.933 233.082855 2.78 234.090668 8.852 235.098312 35.839001 236.082245 49.277 236.106262 5.496 237.090164 8.448 244.087524 1.8 246.101715 1.075 247.098373 0.845 261.079895 1.343 261.1138 34.703999 262.122925 0.505 263.095001 3.477 272.082001 1.082 274.08551 0.783 285.998047 1.108 287.005981 2.782 288.014038 0.845 289.070465 0.527 289.10907 45.623001 290.11673 2.37 296.990021 0.484 297.997894 3.432 313.008881 30.360001 314.01889 0.535 315.024475 11.421 316.008606 8.891 341.040192 1.191 369.034485 100.0 369.14209 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010144083 PEPMASS=369.035 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=MCE-DRUG NAME=194423-15-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1 INCHI=InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) INCHIAUX=HTUBKQUPEREOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144083 SCANS=14359 41.002438 1.415 41.004681 2.087 149.719025 0.895 173.518341 0.774 369.034485 100.0 369.14209 0.65 END IONS BEGIN IONS TITLE=CCMSLIB00010144084 PEPMASS=369.035 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=MCE-DRUG NAME=194423-15-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1 INCHI=InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) INCHIAUX=HTUBKQUPEREOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144084 SCANS=14360 55.017921 7.174 65.038567 1.147 93.057358 10.261 104.049553 2.219 118.065262 1.228 119.060493 2.142 120.044418 1.292 130.065079 1.762 133.063599 14.812 133.07518 1.04 134.047607 6.696 134.072052 1.087 144.055695 5.854 145.039734 2.643 146.060257 1.238 149.713425 2.049 168.056137 0.969 169.063644 1.539 170.071548 1.228 171.975937 3.003 172.959381 1.646 173.071091 1.906 173.528152 1.33 181.960098 2.001 185.08252 7.049 187.074585 2.058 194.071457 1.06 195.07811 1.072 196.050507 1.118 196.970718 1.321 198.066559 2.186 207.079361 2.895 208.087311 15.009 209.095062 5.498 210.079193 3.384 213.077576 7.958 218.072006 2.582 219.079636 11.353 220.087433 17.34 221.095322 1.893 233.082855 5.641 234.090668 17.962999 235.098312 72.728996 236.082245 100.0 236.106262 11.153 237.090164 17.143 244.087524 3.653 246.101715 2.181 247.098373 1.714 261.079895 2.726 261.1138 70.426003 262.122925 1.024 263.095001 7.056 272.082001 2.196 274.08551 1.59 285.998047 2.248 287.005981 5.646 288.014038 1.715 289.070465 1.069 289.10907 92.585999 290.11673 4.809 296.990021 0.981 297.997894 6.965 313.008881 61.612 314.01889 1.086 315.024475 23.177 316.008606 18.044001 341.040192 2.417 369.034637 9.061 END IONS BEGIN IONS TITLE=CCMSLIB00010144085 PEPMASS=369.035 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=MCE-DRUG NAME=194423-15-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1 INCHI=InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) INCHIAUX=HTUBKQUPEREOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144085 SCANS=14361 55.017937 7.174 65.038475 1.147 93.057358 10.261 104.049446 2.219 118.065254 1.228 119.060722 2.142 120.044418 1.292 130.065231 1.762 133.063583 14.812 133.07518 1.04 134.047592 6.696 134.072052 1.087 144.055695 5.854 145.039841 2.643 146.060272 1.238 149.713425 2.049 169.063675 1.282 170.071548 1.228 171.976059 3.003 172.959305 1.646 173.071106 1.906 181.960297 2.001 185.08252 7.049 187.074585 2.058 194.071457 1.06 196.970535 1.321 198.066696 2.186 207.079483 2.895 208.087387 13.557 209.0952 5.498 210.079285 3.384 213.077621 6.903 218.072235 2.582 219.079605 11.139 220.087479 17.34 221.094971 1.462 233.082916 5.641 234.090775 17.792 235.098358 72.728996 236.082291 100.0 236.106247 11.153 237.09024 17.143 244.087601 3.653 246.101913 2.181 247.098221 1.714 261.079559 2.726 261.113831 70.414001 263.095123 7.056 272.081299 1.82 274.085327 1.385 285.998169 2.06 287.006042 5.051 288.014343 1.049 289.070465 1.069 289.109161 83.57 290.116852 4.592 297.998077 6.677 313.008942 50.845001 315.024567 20.327999 316.008545 12.866 341.041595 1.679 369.034973 7.515 END IONS BEGIN IONS TITLE=CCMSLIB00010144086 PEPMASS=389.218 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=MCE-DRUG NAME=Ilomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 INCHIAUX=NITYDPDXAAFEIT-DYVFJYSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144086 SCANS=14362 41.038639 0.284 42.033901 3.083 43.01791 4.116 44.049568 0.49 51.022999 0.457 54.033897 0.643 55.017845 2.675 55.054218 4.194 56.049507 1.83 57.057327 0.827 58.028744 11.582 63.022953 1.022 64.030792 1.239 65.038597 0.979 66.046471 0.328 67.041641 0.329 68.049515 0.275 69.069794 2.606 72.044373 3.517 75.022903 0.452 77.038567 0.561 79.054214 1.154 81.044693 0.279 81.069855 0.572 82.06517 0.401 83.085434 2.974 84.044411 1.167 87.055206 0.931 89.038574 18.983 90.046402 13.318 91.054214 3.319 92.049446 0.318 93.057289 0.764 93.069878 1.01 95.049141 1.531 95.085426 0.349 96.080719 0.273 97.039642 3.619 99.055298 2.013 102.04641 0.327 102.090965 0.469 103.05423 4.287 104.049477 0.66 105.044807 0.399 105.069901 3.558 106.065216 0.309 108.080765 0.389 109.052284 0.274 111.055305 42.814999 111.057335 0.275 111.059738 0.398 111.080399 2.177 112.063126 8.348 113.038513 0.257 115.054237 26.083 116.049507 3.633 116.057495 0.363 116.062027 0.698 117.057304 39.709 117.059669 0.407 117.069855 4.351 118.065109 1.283 119.073036 0.274 123.055336 0.457 123.080406 0.758 124.063133 0.89 125.070976 16.378 127.05426 0.415 128.0495 0.475 130.062302 0.275 130.065186 34.131001 130.06752 0.406 131.072968 1.176 132.068237 0.507 132.08078 47.404999 132.083145 0.445 132.086533 0.275 133.06485 0.25 137.070984 0.588 139.054352 0.298 140.049515 2.526 140.107147 0.76 141.057388 0.64 142.06517 11.252 143.045212 0.366 143.072983 4.917 144.080811 70.797997 145.064789 1.729 146.060028 0.746 146.083893 0.317 149.702866 0.252 149.707001 0.745 149.711975 0.766 149.714462 1.075 149.717972 1.552 149.720291 0.259 149.723495 0.378 149.727295 0.3 149.731522 0.443 151.086594 0.739 152.094421 2.122 152.106979 0.28 154.086472 0.525 155.060364 0.967 157.07605 1.144 158.060104 1.715 158.083893 2.187 159.08403 0.517 159.091797 100.0 159.099625 0.711 160.07579 4.517 167.060455 0.398 167.109741 0.345 167.118042 51.313 168.102097 1.481 169.076385 0.823 170.060226 18.497 171.063416 0.518 172.09726 1.469 173.107452 0.486 173.51857 0.649 173.522003 0.639 173.524521 0.876 173.527252 0.844 180.081116 0.31 181.076233 2.004 181.133698 0.716 182.084198 1.932 183.092163 0.27 185.071182 3.514 186.112656 2.108 187.086761 1.981 193.076126 0.321 194.084045 1.277 195.091873 1.117 196.096985 0.68 201.102448 34.202999 205.076248 1.108 206.084213 0.832 207.091858 0.256 208.100037 0.369 209.128754 18.382 211.108047 0.659 218.129196 15.463 221.071167 0.33 222.079178 0.846 222.115402 0.266 227.126205 0.431 227.139389 79.894997 227.152649 0.576 229.11853 0.541 237.139038 2.42 251.154739 1.012 269.165466 0.734 279.149811 6.29 297.121155 0.479 297.160248 13.331 307.144318 0.242 325.15506 16.408001 325.199341 0.545 338.186249 1.782 340.166321 0.567 356.197083 37.235001 358.176361 5.109 371.208832 0.565 END IONS BEGIN IONS TITLE=CCMSLIB00010144087 PEPMASS=389.218 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=MCE-DRUG NAME=Ilomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 INCHIAUX=NITYDPDXAAFEIT-DYVFJYSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144087 SCANS=14363 55.017788 3.778 55.05418 5.923 58.028679 6.983 69.06974 3.68 83.085388 4.201 87.055092 0.736 93.069824 1.306 102.090965 0.662 111.055199 5.122 111.08036 3.075 115.054214 3.972 117.057442 1.945 117.069839 2.999 118.06501 1.587 123.080147 0.696 125.070816 1.003 130.065186 45.054001 132.08075 45.874001 140.107239 0.788 142.06517 15.104 143.073074 2.003 144.080841 100.0 146.060043 1.054 154.086472 0.742 157.075882 1.092 158.060089 2.422 158.083527 0.623 159.091812 97.060997 160.075745 6.379 167.118103 13.283 168.102173 1.624 169.076385 1.163 170.060333 26.125999 172.09726 2.074 173.1073 0.686 173.51857 0.917 173.524124 1.205 173.527252 1.193 181.076263 0.866 182.084427 1.261 185.071198 4.964 187.086761 2.798 195.091919 0.798 201.102463 48.310001 209.12886 11.065 211.108047 0.931 218.129196 21.84 227.139511 78.129997 229.11853 0.764 237.139038 1.234 251.154785 1.429 279.149902 4.116 297.121155 0.677 297.160278 18.829 325.15506 23.176001 325.199341 0.77 338.186249 2.517 340.166321 0.801 356.197083 52.592999 358.176361 7.216 371.208832 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010144088 PEPMASS=389.218 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=MCE-DRUG NAME=Ilomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 INCHIAUX=NITYDPDXAAFEIT-DYVFJYSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144088 SCANS=14364 55.017788 3.778 55.05418 5.923 58.028679 6.983 69.06974 3.68 83.085388 4.201 87.055092 0.736 93.069824 1.306 102.090965 0.662 111.055199 5.122 111.08036 3.075 115.054214 3.972 117.057442 1.945 117.069839 2.999 118.06501 1.587 123.080147 0.696 125.070816 1.003 130.06514 45.054001 132.08075 45.874001 140.107239 0.788 142.06517 15.104 143.073074 2.003 144.080826 100.0 146.060043 1.054 154.086472 0.742 157.075882 1.092 158.060089 2.422 158.083527 0.623 159.091782 87.889999 160.075745 6.379 167.118103 13.283 168.102173 1.624 169.076385 1.163 170.060318 26.125999 172.097336 1.426 173.1073 0.686 173.524124 1.205 181.076263 0.866 182.084427 1.261 185.071198 4.964 195.091919 0.798 201.102509 4.656 209.12886 11.065 227.139847 5.035 237.139038 1.234 251.154785 1.429 279.149994 4.116 297.160583 3.217 END IONS BEGIN IONS TITLE=CCMSLIB00010144089 PEPMASS=389.218 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=MCE-DRUG NAME=Ilomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 INCHIAUX=NITYDPDXAAFEIT-DYVFJYSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144089 SCANS=14365 130.065292 15.9 144.081207 1.392 159.091827 100.0 170.060333 1.518 173.51857 1.357 187.086563 2.663 201.102478 35.424999 218.129211 32.323002 227.139542 66.438004 297.160309 9.929 325.155121 28.782 325.199341 1.14 338.186005 3.192 340.166809 1.096 356.197174 77.835999 358.176514 10.68 371.208832 1.181 END IONS BEGIN IONS TITLE=CCMSLIB00010144090 PEPMASS=389.218 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=MCE-DRUG NAME=Ilomastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 INCHIAUX=NITYDPDXAAFEIT-DYVFJYSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144090 SCANS=14366 130.065262 18.881001 132.080963 1.27 144.080994 3.691 159.091827 100.0 170.060486 3.399 172.097214 2.137 173.527252 1.229 187.086884 2.883 201.102448 49.772999 211.108047 0.959 218.129166 17.714001 227.139465 80.495003 229.11853 0.787 279.149658 1.903 297.121155 0.697 297.160217 19.4 325.155029 23.878 338.186432 2.594 340.165863 0.826 356.19696 31.462999 358.175842 2.391 END IONS BEGIN IONS TITLE=CCMSLIB00010144091 PEPMASS=504.16 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=MCE-DRUG NAME=AMG-900 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4nc(N)ncc4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144091 SCANS=14367 43.029133 0.477 44.979416 2.269 51.022984 0.711 53.038612 5.934 56.015816 0.73 56.019161 0.82 58.995007 0.572 63.022934 0.415 65.038559 3.973 67.029068 0.475 68.979294 0.99 69.044655 1.647 70.995056 0.294 75.022949 0.819 89.038536 0.752 90.033791 1.061 92.049431 4.112 94.039986 0.59 95.049141 1.211 96.04435 0.449 97.010605 2.655 102.033821 1.571 105.044708 1.028 106.052605 0.353 107.060295 0.958 115.054237 1.488 116.049385 0.72 117.044701 0.832 118.052551 4.822 119.060371 4.612 120.044357 1.201 120.055588 0.511 121.039795 0.606 122.005974 0.402 124.021736 0.412 128.049438 0.36 129.0448 3.093 129.057404 0.324 130.039978 1.405 133.063446 1.463 134.060074 0.449 134.071243 2.33 135.055313 3.141 139.05423 1.311 140.049484 2.163 141.057388 1.459 142.065109 0.399 144.055649 6.571 145.063522 4.821 146.071304 2.524 147.055283 2.602 149.698715 0.961 149.708633 0.593 149.710754 0.409 149.71344 1.05 149.716232 2.284 149.718857 1.003 149.723297 0.528 149.726929 1.613 149.731491 0.296 152.049545 0.346 153.057343 0.734 154.065277 0.805 155.060394 0.427 156.055664 0.41 159.066559 0.87 162.066452 2.326 164.049545 1.257 165.057358 0.766 166.065277 3.153 167.060516 0.505 167.073074 0.629 168.068405 0.66 169.052338 0.875 170.060013 2.658 171.026337 0.325 171.066696 4.164 172.050812 1.17 173.521103 0.323 173.524231 1.341 173.526215 0.979 173.529327 0.976 179.060486 0.997 180.068298 0.719 180.080887 0.493 181.07608 1.405 184.034363 0.297 184.075485 1.084 185.042358 3.275 189.077301 6.698 190.065414 0.302 191.060394 1.477 192.068344 4.906 193.064316 0.295 193.076233 3.793 194.060349 0.979 194.071426 0.65 194.084106 3.251 195.055527 1.301 198.036865 0.316 200.062088 0.452 201.057648 0.591 202.065414 0.408 203.060837 0.361 204.056168 0.422 204.06839 0.296 205.07634 7.315 206.071548 0.753 206.084305 1.746 207.079407 1.331 208.087189 1.544 209.071228 0.439 212.049744 0.72 212.053391 2.481 213.057449 0.457 213.070175 0.393 214.065384 1.28 215.060669 0.321 216.06839 0.414 217.063843 0.812 218.071716 2.938 218.084091 1.104 219.079163 0.832 219.09201 0.413 220.087387 4.702 221.071396 3.287 222.07901 0.61 224.040649 1.561 224.062164 0.348 225.048492 26.666 225.057678 0.969 226.055984 0.835 226.065491 0.721 226.078003 0.398 227.06041 0.289 227.064651 1.577 227.073242 1.394 228.06839 0.586 228.081177 1.116 229.07634 2.288 230.071579 1.435 231.067123 0.313 231.079956 0.313 231.092117 0.576 232.074661 0.654 233.082596 1.677 234.090424 1.97 235.032578 0.295 235.098267 4.036 236.082108 1.258 237.048157 0.3 237.089157 0.837 238.065369 0.639 239.06073 1.158 239.073227 0.323 240.068436 1.359 240.081024 0.991 241.063828 0.379 241.076385 1.057 241.088699 0.435 242.084167 2.55 243.079422 0.37 243.09201 0.678 244.087631 1.585 244.099792 0.441 245.082245 0.771 246.06665 0.387 250.056335 1.757 250.108948 0.896 251.064026 1.79 252.068909 0.324 253.076263 0.826 253.089111 0.607 254.071594 0.328 254.084106 0.362 254.096527 1.331 255.079254 0.432 255.091949 1.337 256.087219 0.612 256.09964 0.594 257.095734 2.666 257.100159 1.222 257.107635 0.557 258.102783 0.875 261.077393 0.376 262.085205 1.313 263.068329 0.938 263.076263 0.65 263.08017 0.325 263.093079 77.581001 263.109314 0.405 264.10083 3.559 265.076263 0.368 266.070923 0.319 266.084106 0.63 267.079407 1.979 268.087433 2.781 269.095184 1.792 270.103027 5.264 271.045258 0.447 271.110168 1.54 272.040497 0.357 272.053528 1.4 272.118835 2.236 273.048706 0.847 273.061432 2.56 274.055847 0.511 274.058319 0.971 275.06488 1.108 276.070282 0.78 278.104645 1.319 279.112732 1.418 280.08728 2.041 281.095093 2.635 282.103119 6.586 283.11084 4.055 284.05304 0.292 284.118774 8.589 285.048401 0.268 286.069 1.941 287.06424 0.275 287.076752 3.061 288.083679 2.037 289.079681 0.889 289.082794 2.463 299.064148 0.744 300.059906 1.96 301.068237 1.473 314.075073 1.853 315.082825 1.627 316.056732 0.965 316.090759 100.0 316.176788 0.68 317.098114 2.128 323.093567 1.386 331.101227 0.662 332.085968 1.328 334.101318 0.714 391.130951 8.019 436.12204 0.611 504.159912 43.800999 END IONS BEGIN IONS TITLE=CCMSLIB00010144092 PEPMASS=504.16 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=MCE-DRUG NAME=AMG-900 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4nc(N)ncc4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144092 SCANS=14368 53.038555 0.79 56.015816 0.73 56.019161 0.82 65.038475 1.69 69.044624 1.647 90.033798 1.061 92.0494 4.112 97.010551 2.655 107.060295 0.958 117.044716 0.611 120.044304 0.61 121.039795 0.606 129.044891 2.074 133.063339 0.653 134.071243 2.33 135.055374 1.512 144.055695 3.769 145.063675 0.841 146.071289 2.524 147.055283 2.602 149.698334 0.961 149.712814 0.985 149.726929 1.613 154.065582 0.658 162.066452 2.326 166.065475 2.388 171.066772 3.405 172.050812 1.17 173.524628 1.33 173.529327 0.976 181.075943 0.759 185.042404 3.275 189.077301 6.698 191.060181 0.595 192.06839 2.959 193.076294 3.793 194.084106 3.251 195.055527 1.292 205.076431 7.315 206.084442 1.746 208.087204 1.195 212.053452 2.481 218.071991 2.938 219.078781 0.809 220.087463 4.702 221.071487 3.287 222.078827 0.61 224.040848 0.874 225.048645 20.246 226.056015 0.835 227.064651 1.577 230.071472 1.435 233.083435 0.686 234.091278 0.822 235.098419 4.036 236.081985 1.258 237.089157 0.837 243.0923 0.595 244.085678 0.64 244.088577 1.009 245.082245 0.771 250.056473 1.757 250.108948 0.896 251.064117 1.79 254.096497 1.331 257.097382 2.461 257.100159 1.222 258.102814 0.875 262.085297 0.738 263.068329 0.938 263.093231 68.452003 264.10083 3.559 268.087952 1.47 270.103149 2.45 271.109741 1.54 272.054108 0.622 272.118866 2.236 273.061523 2.56 274.059052 0.971 275.065125 1.108 276.070282 0.78 278.104645 1.319 279.112732 1.418 282.103363 6.586 283.111023 4.055 284.119232 7.983 286.069214 1.683 287.076813 3.061 288.083679 2.037 289.082794 2.463 299.064148 0.744 300.060211 1.96 301.068848 1.473 314.075195 1.853 315.082886 1.627 316.056732 0.965 316.090942 100.0 316.176788 0.68 317.098114 2.128 323.093567 1.386 331.101227 0.662 332.085968 1.328 334.101318 0.714 391.130951 8.019 436.12204 0.611 504.159912 43.800999 END IONS BEGIN IONS TITLE=CCMSLIB00010144093 PEPMASS=504.16 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=MCE-DRUG NAME=AMG-900 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4nc(N)ncc4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144093 SCANS=14369 53.038555 0.79 65.038475 1.69 69.044624 1.647 90.033798 1.061 92.0494 4.112 97.010551 2.655 107.060295 0.958 117.044716 0.611 120.044304 0.61 121.039795 0.606 129.044891 2.074 133.063339 0.653 134.071243 2.33 135.055374 1.512 144.055695 3.769 145.063675 0.841 146.071289 2.524 147.055283 2.602 154.065582 0.658 162.066452 2.326 166.065475 2.388 171.066772 3.405 172.050812 1.17 173.524628 1.33 181.075943 0.759 185.042404 3.275 189.077301 6.698 191.060181 0.595 192.06839 2.959 193.076294 3.793 194.084106 3.251 195.055527 1.292 205.076431 7.315 206.084442 1.746 208.087204 1.195 212.053452 2.481 218.071991 2.938 219.078781 0.809 220.087463 4.702 221.071487 3.287 222.078827 0.61 224.040848 0.874 225.048645 20.246 226.056015 0.835 227.064651 1.577 230.071472 1.435 233.083435 0.686 234.091278 0.822 235.098419 4.036 236.081985 1.258 237.089157 0.837 243.0923 0.595 244.085678 0.64 244.088577 1.009 245.082245 0.771 250.056473 1.757 250.108948 0.896 251.064117 1.79 254.096497 1.331 257.097382 2.461 257.100159 1.222 258.102814 0.875 262.085297 0.738 263.068329 0.938 263.093231 68.452003 264.10083 3.559 268.087952 1.47 270.103149 2.45 271.109741 1.54 272.054108 0.622 272.118866 2.236 273.061523 2.56 274.059052 0.971 275.065125 1.108 276.070282 0.78 278.104645 1.319 279.112732 1.418 282.103363 6.586 283.111023 4.055 284.119232 7.983 286.069214 1.683 287.076813 3.061 288.083679 2.037 289.082794 2.463 299.064148 0.744 300.060211 1.96 301.068848 1.473 314.075195 1.853 315.082886 1.627 316.056732 0.965 316.090973 100.0 316.176788 0.68 317.098114 2.128 323.093567 1.386 331.101227 0.662 332.085968 1.328 334.101318 0.714 391.130951 8.019 436.12204 0.611 504.159119 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010144094 PEPMASS=504.16 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=MCE-DRUG NAME=AMG-900 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4nc(N)ncc4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144094 SCANS=14370 56.015816 1.666 56.019161 1.872 149.698334 2.194 149.712814 2.248 149.726929 3.682 173.529327 2.227 316.09021 4.988 504.159943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144095 PEPMASS=504.16 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=MCE-DRUG NAME=AMG-900 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4nc(N)ncc4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144095 SCANS=14371 53.03867 0.662 65.038582 1.15 69.044739 1.647 90.033943 1.061 92.049492 3.36 97.010574 2.655 107.060295 0.958 117.044716 0.611 121.039795 0.606 129.044952 2.074 134.071289 2.131 135.055359 1.455 144.055756 3.769 146.071396 2.51 147.055359 2.395 154.065582 0.658 162.066483 2.318 166.065491 1.937 171.066757 3.405 172.050751 1.17 173.524521 1.33 181.075745 0.747 185.042419 3.275 189.077332 5.603 191.060181 0.595 192.068512 2.959 193.076248 3.628 194.084122 2.929 195.055298 0.93 205.076385 7.315 206.084702 1.715 208.087173 1.195 212.05336 2.481 218.072052 2.938 220.087463 4.702 221.071426 3.178 222.078827 0.61 224.040848 0.874 225.048569 20.246 226.055511 0.835 227.064728 1.223 230.071472 1.435 233.083206 0.686 234.090622 0.822 235.098373 3.754 236.082291 1.178 237.088974 0.828 243.0923 0.595 244.088577 1.009 245.082489 0.771 250.056259 1.757 250.108551 0.896 251.064041 1.79 254.096481 1.331 257.097382 2.461 258.102722 0.779 262.084229 0.61 263.093048 68.452003 264.100861 3.559 268.087952 1.47 270.103119 2.277 271.109375 1.54 272.054108 0.622 272.118591 2.236 273.061523 2.56 274.05835 0.971 275.065125 1.108 276.069824 0.78 278.104401 1.267 279.112366 1.316 282.103088 6.586 283.110596 4.055 284.118896 7.983 286.069031 1.683 287.076233 3.061 288.083557 2.037 289.082581 2.463 299.062775 0.731 300.060516 1.96 301.068634 1.473 314.075012 1.853 315.083252 1.627 316.090637 100.0 316.176788 0.68 317.098297 2.128 323.093475 1.386 331.100922 0.662 332.085968 1.328 334.101318 0.714 391.130524 8.019 504.159119 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010144096 PEPMASS=509.216 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=MCE-DRUG NAME=VX-765 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 INCHIAUX=SJDDOCKBXFJEJB-MOKWFATOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144096 SCANS=14372 41.038696 0.191 42.033928 0.064 43.054314 0.318 44.049557 2.609 48.984013 0.058 54.033875 0.199 55.017891 0.556 56.049507 0.665 57.033611 0.043 58.028786 0.346 58.065182 0.152 62.015099 0.103 63.022938 4.02 64.018173 0.911 64.030746 0.08 68.049484 0.461 70.054474 0.045 70.057884 0.054 70.061256 0.14 70.065086 100.0 70.067894 1.146 70.069695 0.159 70.071938 0.424 70.074234 0.213 72.044388 6.961 72.983948 0.696 73.028404 0.133 74.060081 0.328 80.049461 0.322 81.033455 0.153 82.028748 2.73 82.065147 0.077 83.012764 1.603 84.080856 0.087 90.033836 5.028 91.041634 0.422 95.060318 0.063 98.999619 1.003 100.03933 4.587 100.075722 1.117 102.010475 0.057 102.091354 0.901 106.028732 0.216 108.044403 1.195 109.052277 0.1 123.091827 0.063 124.039322 0.074 125.107475 0.21 126.010513 8.655 126.015915 0.068 128.034302 2.768 128.070663 9.449 128.076401 0.066 144.021133 1.597 146.081299 1.528 149.71347 0.049 149.715851 0.239 149.717972 0.096 151.086807 0.205 153.976288 0.176 153.991562 0.047 153.995163 0.074 153.998032 0.316 154.005447 47.997002 154.012817 0.32 154.014938 0.094 154.017029 0.065 154.021149 0.043 154.028809 0.143 154.035172 0.201 156.065659 0.828 169.097488 0.151 173.524597 0.196 173.526459 0.113 173.528061 0.165 174.076233 1.41 197.092316 0.124 239.094849 5.964 243.075729 0.239 243.134323 35.32 243.192505 0.185 267.089996 9.055 END IONS BEGIN IONS TITLE=CCMSLIB00010144097 PEPMASS=509.216 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=MCE-DRUG NAME=VX-765 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 INCHIAUX=SJDDOCKBXFJEJB-MOKWFATOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144097 SCANS=14373 56.049374 0.458 68.049423 0.263 70.064941 63.714001 70.069336 1.187 70.071854 1.201 70.073898 0.604 72.04425 1.451 82.028572 0.715 83.012817 0.333 90.033905 0.406 100.0392 2.321 100.075531 0.539 102.091202 1.165 126.010544 0.526 128.03421 2.707 128.070602 7.618 146.081253 2.561 153.976288 0.498 154.005569 77.718002 154.028809 0.405 154.035172 0.568 156.065674 2.155 173.526459 0.32 173.528641 0.466 174.076202 3.992 197.092316 0.351 239.094879 9.02 243.075729 0.676 243.134323 100.0 243.192505 0.524 267.089996 25.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144098 PEPMASS=509.216 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=MCE-DRUG NAME=VX-765 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 INCHIAUX=SJDDOCKBXFJEJB-MOKWFATOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144098 SCANS=14374 56.049374 0.589 68.049423 0.339 70.064941 81.981003 70.069336 1.527 70.071854 1.545 70.073898 0.777 72.04425 1.867 82.028572 0.92 83.012817 0.429 90.033905 0.522 100.0392 2.987 100.075531 0.694 102.091202 1.499 126.010544 0.677 128.034286 3.483 128.070618 9.802 146.081329 3.295 153.976288 0.641 154.005554 100.0 154.028809 0.521 154.035172 0.731 156.065659 2.773 173.526459 0.411 174.076553 1.89 243.13475 0.5 END IONS BEGIN IONS TITLE=CCMSLIB00010144099 PEPMASS=509.216 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=MCE-DRUG NAME=VX-765 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 INCHIAUX=SJDDOCKBXFJEJB-MOKWFATOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144099 SCANS=14375 70.065048 4.005 146.081497 0.442 154.006226 1.383 156.065781 0.303 173.528641 0.466 174.07634 1.824 239.095337 3.188 243.075729 0.676 243.134583 100.0 267.090302 25.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144100 PEPMASS=509.216 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=MCE-DRUG NAME=VX-765 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 INCHIAUX=SJDDOCKBXFJEJB-MOKWFATOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144100 SCANS=14376 70.064888 11.373 128.033615 0.417 128.070236 0.529 146.080963 1.187 154.005508 5.074 156.065689 0.584 174.076004 4.781 197.092316 0.42 239.094727 10.801 243.134018 100.0 243.192505 0.627 267.089661 27.479 END IONS BEGIN IONS TITLE=CCMSLIB00010144101 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144101 SCANS=14377 43.017761 26.039 43.019894 0.901 44.04937 0.763 46.028645 23.257 46.031532 0.661 70.028503 1.223 74.018044 0.371 74.023445 100.0 74.026024 0.198 74.028259 1.606 74.030914 1.563 74.033096 1.099 74.036156 0.447 88.039062 70.667999 88.0448 0.807 88.048897 0.991 88.051682 0.663 116.02475 0.327 116.034019 11.973 116.070503 0.214 134.044662 12.685 END IONS BEGIN IONS TITLE=CCMSLIB00010144102 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144102 SCANS=14378 43.017754 26.039 43.019894 0.901 44.04937 0.763 46.028641 23.257 46.031532 0.661 70.028503 1.223 74.018044 0.371 74.023407 100.0 74.028259 1.606 74.030914 1.563 74.033096 1.099 74.036156 0.447 88.039062 70.667999 88.0448 0.807 88.048897 0.991 88.051682 0.663 116.02475 0.327 116.034019 11.973 134.044662 12.685 END IONS BEGIN IONS TITLE=CCMSLIB00010144103 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144103 SCANS=14379 43.017742 100.0 43.019894 3.459 43.021019 2.499 44.04937 2.93 46.028614 27.118999 70.028534 2.419 74.023384 62.807999 88.039017 20.697001 END IONS BEGIN IONS TITLE=CCMSLIB00010144104 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144104 SCANS=14380 43.01778 7.133 46.028641 27.059 46.032166 0.626 70.028496 1.422 74.018044 0.431 74.023407 100.0 74.028275 1.545 74.030914 1.711 74.036156 0.52 88.039055 82.220001 88.044785 0.841 88.048897 1.153 88.051727 0.772 116.02475 0.38 116.034027 13.931 134.044662 14.759 END IONS BEGIN IONS TITLE=CCMSLIB00010144105 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144105 SCANS=14381 43.01778 6.692 46.028648 20.945 46.031017 0.661 46.032192 0.368 70.028496 0.596 74.023415 100.0 74.028244 1.606 74.030914 1.563 74.033096 1.099 88.039078 62.061001 88.044815 0.807 88.048889 0.783 88.051636 0.606 116.033997 5.153 134.044678 4.197 END IONS BEGIN IONS TITLE=CCMSLIB00010144106 PEPMASS=189.135 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=MCE-DRUG NAME=Tilarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=NTNWOCRCBQPEKQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144106 SCANS=14382 41.038624 5.104 42.033768 0.971 43.017887 3.624 43.029087 3.349 43.054253 1.969 44.049404 1.704 53.038559 0.27 55.054203 0.961 56.049423 4.913 57.033504 0.861 57.044605 17.337999 57.047916 0.424 57.069859 5.417 59.047859 0.213 60.055561 4.325 63.023006 0.198 65.038582 0.659 67.054138 8.781 68.049294 0.871 69.069679 0.649 70.062752 0.418 70.064972 100.0 70.068665 1.398 70.0718 1.938 70.076698 0.511 71.049034 7.968 72.080574 4.567 74.023376 0.556 74.071121 25.046 74.075577 0.407 77.038536 0.247 82.064972 0.755 84.080627 28.145 84.086212 0.533 85.06469 9.433 85.075958 0.202 86.096245 2.486 88.075577 3.286 89.038475 0.339 91.054062 0.394 95.049019 0.253 97.07592 0.745 98.059982 0.411 99.091553 0.384 102.091255 2.032 103.054161 0.212 105.069519 0.662 109.076057 0.66 112.075623 0.435 112.086777 1.984 114.102547 0.206 115.054184 0.959 115.086555 5.479 116.070518 31.014 117.06974 0.329 119.085442 0.737 126.102478 3.337 127.086571 0.512 128.062027 0.235 128.118271 0.611 129.069748 0.28 129.102051 0.354 130.065018 0.929 130.086197 7.053 131.072983 0.412 133.097168 3.456 144.113113 50.731998 144.119766 0.349 146.096497 2.202 147.113037 0.374 149.713303 0.205 149.716446 0.607 155.081451 0.391 158.092575 6.849 171.124268 0.872 172.108154 12.203 173.52507 0.232 189.102676 0.548 189.13504 49.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010144107 PEPMASS=189.135 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=MCE-DRUG NAME=Tilarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=NTNWOCRCBQPEKQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144107 SCANS=14383 41.038513 1.467 42.033768 0.971 43.017815 1.073 43.028988 1.976 43.054161 1.021 44.049404 1.704 55.054134 0.961 56.049335 3.454 57.044567 17.337999 57.047916 0.424 57.069748 1.444 60.055489 3.501 67.054008 4.358 68.049194 0.788 69.069679 0.649 70.064896 100.0 70.069229 1.398 70.0718 1.938 70.076698 0.511 71.048912 4.193 72.080574 4.567 74.023376 0.556 74.071114 25.046 74.075577 0.407 82.064926 0.755 84.080544 28.145 84.086212 0.533 85.064514 3.266 86.096245 2.486 88.075386 1.044 91.053978 0.394 97.075821 0.745 98.060043 0.411 102.091133 0.599 105.069519 0.662 109.076286 0.377 112.075623 0.435 112.086777 1.984 115.08654 5.479 116.070518 31.014 119.085442 0.737 126.102509 3.337 127.086533 0.512 128.118271 0.611 129.102051 0.354 130.086227 6.245 133.097168 3.456 144.113129 33.796001 146.096497 2.202 147.113037 0.374 149.717804 0.518 155.081558 0.391 158.092575 6.849 171.124268 0.872 172.108276 12.203 189.102676 0.548 189.13504 49.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010144108 PEPMASS=189.135 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=MCE-DRUG NAME=Tilarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=NTNWOCRCBQPEKQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144108 SCANS=14384 41.038513 1.467 42.033768 0.971 43.017815 1.073 43.028988 1.976 43.054161 1.021 44.049412 1.704 55.054134 0.961 56.049335 3.454 57.044563 17.337999 57.047916 0.424 57.069748 1.444 60.055447 2.653 67.054008 4.358 68.049217 0.788 69.069672 0.649 70.064888 100.0 70.069221 1.398 70.071869 1.938 70.073822 0.832 70.076698 0.511 71.04892 4.193 72.080498 2.513 74.023376 0.556 74.071037 5.407 82.064888 0.755 84.080544 28.145 84.086174 0.533 85.064545 3.266 86.09623 0.886 91.053978 0.394 97.075737 0.58 105.069611 0.529 116.070396 0.526 144.113068 1.483 END IONS BEGIN IONS TITLE=CCMSLIB00010144109 PEPMASS=189.135 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=MCE-DRUG NAME=Tilarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=NTNWOCRCBQPEKQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144109 SCANS=14385 44.049335 1.732 57.044495 9.488 60.055374 5.34 68.049164 0.715 69.069687 0.587 70.064827 100.0 70.069344 2.042 70.071709 2.096 71.048866 1.569 72.08046 6.967 74.070969 31.385 74.075745 0.621 82.064987 0.631 84.08046 37.129002 84.086258 0.681 85.064438 2.029 86.096169 3.792 88.075386 1.593 97.075768 1.136 98.060043 0.627 102.091133 0.914 105.069397 1.01 109.076286 0.575 112.075623 0.663 112.086632 3.026 115.086357 5.599 116.07032 36.659 119.085289 1.124 126.102364 4.764 127.086189 0.584 130.086029 8.516 133.097031 1.51 144.112976 47.313 146.096191 1.974 158.092377 3.616 172.108032 6.164 189.134964 10.887 END IONS BEGIN IONS TITLE=CCMSLIB00010144110 PEPMASS=189.135 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=MCE-DRUG NAME=Tilarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=NTNWOCRCBQPEKQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144110 SCANS=14386 44.0495 1.39 57.044765 5.117 60.055649 6.404 70.065102 56.533001 70.068924 0.884 72.080765 7.532 74.071251 50.945 74.075401 0.772 84.080772 18.709 86.096397 2.822 97.076057 0.777 105.069603 0.813 112.086983 2.773 115.086662 11.145 116.070679 63.084 119.085655 1.044 126.102646 6.787 127.086784 1.041 128.118271 1.242 129.102051 0.72 130.086395 12.703 133.097198 7.031 144.113266 68.742996 146.096664 4.48 147.113037 0.76 149.717804 1.054 155.081558 0.795 158.092651 13.931 171.124268 1.773 172.108353 24.820999 189.102676 1.114 189.135056 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144111 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144111 SCANS=14387 41.038624 5.104 42.033768 0.971 43.017887 3.624 43.029087 3.349 43.054253 1.969 44.049404 1.704 53.038559 0.27 55.054203 0.961 56.049423 4.913 57.033504 0.861 57.044605 17.337999 57.047916 0.424 57.069859 5.417 59.047859 0.213 60.055561 4.325 63.023006 0.198 65.038582 0.659 67.054138 8.781 68.049294 0.871 69.069679 0.649 70.062752 0.418 70.064972 100.0 70.068665 1.398 70.0718 1.938 70.076698 0.511 71.049034 7.968 72.080574 4.567 74.023376 0.556 74.071121 25.046 74.075577 0.407 77.038536 0.247 82.064972 0.755 84.080627 28.145 84.086212 0.533 85.06469 9.433 85.075958 0.202 86.096245 2.486 88.075577 3.286 89.038475 0.339 91.054062 0.394 95.049019 0.253 97.07592 0.745 98.059982 0.411 99.091553 0.384 102.091255 2.032 103.054161 0.212 105.069519 0.662 109.076057 0.66 112.075623 0.435 112.086777 1.984 114.102547 0.206 115.054184 0.959 115.086555 5.479 116.070518 31.014 117.06974 0.329 119.085442 0.737 126.102478 3.337 127.086571 0.512 128.062027 0.235 128.118271 0.611 129.069748 0.28 129.102051 0.354 130.065018 0.929 130.086197 7.053 131.072983 0.412 133.097168 3.456 144.113113 50.731998 144.119766 0.349 146.096497 2.202 147.113037 0.374 149.713303 0.205 149.716446 0.607 155.081451 0.391 158.092575 6.849 171.124268 0.872 172.108154 12.203 173.52507 0.232 189.102676 0.548 189.13504 49.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010144112 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144112 SCANS=14388 41.038513 1.467 42.033768 0.971 43.017815 1.073 43.028988 1.976 43.054161 1.021 44.049404 1.704 55.054134 0.961 56.049335 3.454 57.044567 17.337999 57.047916 0.424 57.069748 1.444 60.055489 3.501 67.054008 4.358 68.049194 0.788 69.069679 0.649 70.064896 100.0 70.069229 1.398 70.0718 1.938 70.076698 0.511 71.048912 4.193 72.080574 4.567 74.023376 0.556 74.071114 25.046 74.075577 0.407 82.064926 0.755 84.080544 28.145 84.086212 0.533 85.064514 3.266 86.096245 2.486 88.075386 1.044 91.053978 0.394 97.075821 0.745 98.060043 0.411 102.091133 0.599 105.069519 0.662 109.076286 0.377 112.075623 0.435 112.086777 1.984 115.08654 5.479 116.070518 31.014 119.085442 0.737 126.102509 3.337 127.086533 0.512 128.118271 0.611 129.102051 0.354 130.086227 6.245 133.097168 3.456 144.113129 33.796001 146.096497 2.202 147.113037 0.374 149.717804 0.518 155.081558 0.391 158.092575 6.849 171.124268 0.872 172.108276 12.203 189.102676 0.548 189.13504 49.162998 END IONS BEGIN IONS TITLE=CCMSLIB00010144113 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144113 SCANS=14389 41.038513 1.467 42.033768 0.971 43.017815 1.073 43.028988 1.976 43.054161 1.021 44.049412 1.704 55.054134 0.961 56.049335 3.454 57.044563 17.337999 57.047916 0.424 57.069748 1.444 60.055447 2.653 67.054008 4.358 68.049217 0.788 69.069672 0.649 70.064888 100.0 70.069221 1.398 70.071869 1.938 70.073822 0.832 70.076698 0.511 71.04892 4.193 72.080498 2.513 74.023376 0.556 74.071037 5.407 82.064888 0.755 84.080544 28.145 84.086174 0.533 85.064545 3.266 86.09623 0.886 91.053978 0.394 97.075737 0.58 105.069611 0.529 116.070396 0.526 144.113068 1.483 END IONS BEGIN IONS TITLE=CCMSLIB00010144114 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144114 SCANS=14390 44.049335 1.732 57.044495 9.488 60.055374 5.34 68.049164 0.715 69.069687 0.587 70.064827 100.0 70.069344 2.042 70.071709 2.096 71.048866 1.569 72.08046 6.967 74.070969 31.385 74.075745 0.621 82.064987 0.631 84.08046 37.129002 84.086258 0.681 85.064438 2.029 86.096169 3.792 88.075386 1.593 97.075768 1.136 98.060043 0.627 102.091133 0.914 105.069397 1.01 109.076286 0.575 112.075623 0.663 112.086632 3.026 115.086357 5.599 116.07032 36.659 119.085289 1.124 126.102364 4.764 127.086189 0.584 130.086029 8.516 133.097031 1.51 144.112976 47.313 146.096191 1.974 158.092377 3.616 172.108032 6.164 189.134964 10.887 END IONS BEGIN IONS TITLE=CCMSLIB00010144115 PEPMASS=189.135 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=MCE-DRUG NAME=L-Homoarginine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144115 SCANS=14391 44.0495 1.39 57.044765 5.117 60.055649 6.404 70.065102 56.533001 70.068924 0.884 72.080765 7.532 74.071251 50.945 74.075401 0.772 84.080772 18.709 86.096397 2.822 97.076057 0.777 105.069603 0.813 112.086983 2.773 115.086662 11.145 116.070679 63.084 119.085655 1.044 126.102646 6.787 127.086784 1.041 128.118271 1.242 129.102051 0.72 130.086395 12.703 133.097198 7.031 144.113266 68.742996 146.096664 4.48 147.113037 0.76 149.717804 1.054 155.081558 0.795 158.092651 13.931 171.124268 1.773 172.108353 24.820999 189.102676 1.114 189.135056 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144116 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=triphosphopyridine nucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144116 SCANS=14392 92.024254 1.734 97.028198 5.228 119.035118 2.42 136.0616 100.0 136.070877 1.664 137.045776 2.005 149.705612 0.815 149.71344 1.378 149.716919 2.017 149.719742 1.291 149.727417 0.794 173.523132 3.208 173.526764 1.029 173.529724 2.297 176.994827 2.123 232.083176 6.056 END IONS BEGIN IONS TITLE=CCMSLIB00010144117 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=triphosphopyridine nucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144117 SCANS=14393 97.028152 5.228 119.035011 1.374 136.061584 100.0 136.070877 1.664 137.045837 2.005 173.523529 3.208 173.529724 2.297 176.994827 2.123 232.083282 6.056 END IONS BEGIN IONS TITLE=CCMSLIB00010144118 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=triphosphopyridine nucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144118 SCANS=14394 97.028152 5.228 119.035011 1.374 136.061584 100.0 136.070877 1.664 137.045837 2.005 173.529724 2.297 176.994827 2.123 END IONS BEGIN IONS TITLE=CCMSLIB00010144119 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=triphosphopyridine nucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144119 SCANS=14395 136.061661 100.0 173.524246 51.424999 232.083038 54.848999 END IONS BEGIN IONS TITLE=CCMSLIB00010144120 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=triphosphopyridine nucleotide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144120 SCANS=14396 136.0616 100.0 173.522842 15.345 232.08342 28.969999 END IONS BEGIN IONS TITLE=CCMSLIB00010144121 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144121 SCANS=14397 41.026093 0.122 41.03867 2.981 42.03392 6.253 44.049538 2.382 45.033478 0.373 48.984043 0.103 53.038647 0.381 54.010017 0.065 55.017868 0.087 55.05426 11.622 56.049438 1.175 57.0574 0.1 58.065063 0.326 59.048988 0.17 61.010723 0.159 62.015114 0.148 63.022949 0.805 64.030846 0.089 65.038605 0.153 67.054153 0.361 68.049492 0.325 69.05735 0.072 69.069847 2.838 70.065071 8.197 72.983963 0.564 74.999619 0.192 79.020943 0.177 82.065155 0.232 83.072968 0.439 84.080688 2.405 86.096222 0.283 89.038589 2.013 90.046425 0.871 96.080719 0.791 98.087906 0.321 98.09111 0.135 98.096375 100.0 98.099525 0.854 98.102875 1.294 98.107841 1.282 98.111 0.819 98.115616 0.399 98.119965 0.26 98.999626 1.111 124.112114 0.268 125.015259 14.53 125.017586 0.069 125.023842 0.174 126.105896 0.196 126.123497 0.182 126.127701 38.485001 126.129944 0.378 126.133316 0.291 126.136002 0.728 126.138741 0.108 139.030838 0.189 144.138535 0.202 149.713547 0.158 149.717407 0.206 153.046677 0.717 173.522659 0.137 173.526505 0.151 296.099579 0.378 296.115204 0.352 296.177917 60.657001 296.239838 0.248 296.257111 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010144122 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144122 SCANS=14398 41.038551 0.501 42.033848 0.876 44.049438 1.269 45.033478 0.373 55.054146 4.522 56.049362 1.175 58.065063 0.326 59.048988 0.17 61.010723 0.159 67.054016 0.361 69.069725 1.722 70.064964 8.197 79.020943 0.177 83.072937 0.343 84.08065 2.405 86.096222 0.283 96.08062 0.791 98.088295 0.321 98.096291 100.0 98.102867 1.294 98.107841 1.282 98.111 0.819 98.115616 0.399 98.119965 0.26 124.11216 0.268 125.015213 14.53 125.023842 0.174 126.105896 0.196 126.127617 38.291 126.136002 0.728 126.138741 0.108 139.030838 0.189 144.138733 0.202 153.046677 0.717 173.522659 0.137 173.526505 0.151 296.099579 0.378 296.115204 0.352 296.177917 60.657001 296.239838 0.248 296.257111 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010144123 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144123 SCANS=14399 41.038551 0.501 42.033836 0.876 44.049427 1.269 45.033451 0.373 55.054142 4.522 56.04937 1.175 58.06506 0.326 61.010723 0.159 67.054016 0.361 69.06971 1.722 70.064964 8.197 79.020996 0.157 83.072937 0.343 84.08065 2.405 86.096153 0.283 96.080605 0.791 98.088295 0.321 98.096275 100.0 98.102806 1.277 98.107857 1.282 98.111023 0.819 98.115601 0.399 98.119972 0.26 124.112167 0.268 125.015198 14.53 125.023842 0.174 126.127655 11.377 126.135788 0.212 126.138741 0.108 139.031052 0.167 153.0466 0.317 173.522659 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010144124 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144124 SCANS=14400 79.020836 0.29 98.096054 6.458 126.127357 17.533001 173.52652 0.25 296.099579 0.623 296.115204 0.581 296.177856 100.0 296.239838 0.409 296.257111 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010144125 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144125 SCANS=14401 42.033894 0.26 44.049488 0.331 45.03352 0.256 55.054169 1.12 56.049343 0.421 58.065071 0.246 59.048988 0.187 69.069756 0.653 70.064987 2.671 79.021011 0.195 84.080658 1.832 86.096321 0.24 96.080666 0.238 98.096306 100.0 98.102928 1.426 98.107826 1.189 98.11097 0.865 98.115631 0.348 98.119957 0.218 124.112144 0.264 125.015236 7.294 126.105896 0.216 126.127678 42.222 126.136063 0.803 139.03064 0.208 144.138733 0.222 153.046722 0.791 173.526474 0.154 296.178833 3.568 END IONS BEGIN IONS TITLE=CCMSLIB00010144126 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144126 SCANS=14402 41.038521 0.752 42.033798 1.043 44.0494 1.681 55.054089 4.335 56.04932 1.316 58.064919 0.323 69.069679 1.834 70.064911 8.279 84.080574 2.635 86.095985 0.369 96.08049 0.814 98.096222 100.0 98.102852 1.103 98.107773 1.235 98.111031 0.843 124.112366 0.447 125.015121 14.627 126.127579 11.785 126.138741 0.322 173.522659 0.408 END IONS BEGIN IONS TITLE=CCMSLIB00010144127 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144127 SCANS=14403 98.096046 4.609 126.127335 12.979 173.52652 0.516 296.099854 0.665 296.177826 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144128 PEPMASS=296.178 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=MCE-DRUG NAME=Pitolisant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144128 SCANS=14404 45.033569 0.436 55.054127 1.263 56.049328 0.633 69.069725 0.815 70.064957 2.378 84.080597 1.835 98.096252 100.0 98.102898 1.229 98.107796 1.207 98.110901 0.908 125.01516 7.394 126.127609 42.009998 126.136299 0.695 153.046707 0.997 173.526474 0.412 296.17865 3.895 END IONS BEGIN IONS TITLE=CCMSLIB00010144129 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144129 SCANS=14405 44.049358 3.163 56.049274 2.566 58.064911 1.305 70.064804 1.729 91.054199 2.649 115.054306 1.432 130.065094 0.606 144.080643 1.5 149.701599 0.532 149.708893 0.79 149.711044 0.805 149.713104 1.906 149.715897 2.359 149.718872 1.56 149.72049 0.651 149.722824 0.824 149.729782 0.505 153.070084 0.403 165.070084 1.987 166.065353 0.416 173.517273 0.855 173.521912 0.949 173.524063 1.225 173.531296 0.828 174.055161 0.584 178.077972 2.632 179.085754 2.922 180.081039 1.501 181.088852 1.017 188.070908 0.918 190.065353 1.6 191.073135 6.706 191.085739 0.649 192.080978 3.608 192.093582 2.455 193.088776 4.109 193.101395 1.773 194.096649 1.905 195.104141 1.004 204.08107 12.841 205.088867 6.784 206.096725 17.802 207.104523 4.453 207.117142 2.478 208.112457 5.052 209.12027 2.713 216.081039 0.656 217.088989 1.131 218.096832 9.471 219.10466 8.389 220.112457 5.935 221.083908 0.478 221.107742 0.396 221.120239 3.663 222.128082 7.294 223.06311 1.036 224.071106 1.408 225.079208 0.899 226.122864 0.781 230.096771 0.764 232.112442 1.527 233.119553 1.018 234.128174 9.638 235.063156 0.36 235.123474 1.128 235.13591 7.216 236.071014 4.549 236.107529 0.644 236.132309 0.607 236.143845 34.798 237.078888 6.444 237.151611 0.458 238.086563 2.896 239.094467 1.606 244.112503 0.543 248.143051 2.189 249.078857 0.532 249.140793 1.656 249.151703 0.42 250.086578 23.389 250.146469 0.39 250.158829 2.984 251.094391 9.304 252.102325 6.528 252.138733 0.416 253.110107 5.627 254.11792 2.925 262.123016 0.575 264.102264 4.271 265.110138 7.163 266.08493 0.834 266.117981 68.449997 266.15097 0.858 266.154327 1.457 267.125946 2.152 276.102173 0.754 277.109589 0.952 277.171112 2.159 278.118225 3.798 279.125885 5.511 279.186218 8.095 280.133728 71.664001 281.14151 2.604 282.149597 3.452 292.134125 1.081 293.129028 1.199 293.13681 1.541 293.141724 2.447 294.149445 33.046001 295.144104 0.426 295.156921 0.398 306.149109 2.647 307.157013 1.405 308.165009 16.364 321.160614 1.359 322.178406 5.74 323.176056 3.946 324.196045 1.079 351.207031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144130 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144130 SCANS=14406 44.049358 3.163 56.049274 2.566 58.064911 1.305 70.064804 1.729 91.053978 1.943 144.080643 1.5 165.06987 0.886 173.517273 0.855 173.531296 0.828 181.088791 1.017 191.073044 0.875 193.088364 1.147 194.096359 1.143 195.104141 1.004 204.080872 2.48 205.088837 4.332 206.09668 6.222 207.10437 3.615 208.112442 5.052 209.120239 2.713 218.096893 1.863 219.10466 5.497 220.112549 5.935 221.120255 3.663 222.128082 7.294 225.079208 0.899 226.122864 0.781 232.112473 1.527 233.119324 1.018 234.128311 8.471 235.135605 2.253 236.143906 8.465 237.079056 1.534 238.086243 2.306 239.094437 1.606 248.1427 2.189 249.141357 1.656 250.086609 3.166 250.158585 2.984 251.094452 7.591 252.102524 6.528 253.110123 5.627 254.11792 2.925 264.102264 2.805 265.11026 6.488 266.08493 0.834 266.118195 25.781 266.15097 0.858 267.12619 1.412 277.109589 0.952 277.171112 2.159 278.118317 3.798 279.126007 3.319 279.186584 4.097 280.134033 28.197001 281.141418 2.324 282.149597 3.452 292.134125 1.081 293.13681 1.541 293.14209 1.53 294.149719 14.894 306.149109 2.647 308.165344 9.886 321.160614 1.359 322.178406 5.74 323.176056 3.946 324.196045 1.079 351.207031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144131 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144131 SCANS=14407 44.049374 11.903 56.049263 9.657 58.06488 4.91 70.064842 6.508 91.053978 7.311 144.080536 5.643 165.06987 3.333 173.531296 3.116 181.088791 3.828 191.073044 3.293 193.088364 4.315 194.096359 4.3 195.104141 3.779 204.080872 9.331 205.088837 16.302 206.096664 23.414 207.10437 13.604 208.112442 19.011999 209.120117 10.211 218.096893 7.013 219.10466 20.686001 220.112518 22.334 221.120239 13.785 222.12793 27.450001 225.079208 3.384 226.122864 2.941 232.112473 5.747 233.119324 3.831 234.128418 31.879 235.135315 5.171 236.143814 26.478001 237.079056 5.773 238.086243 8.677 239.094437 6.043 248.142365 8.238 249.141357 6.233 250.086609 11.914 250.1586 6.107 251.09433 28.569 252.102402 24.566 253.110291 21.174999 254.117813 11.009 264.102264 10.556 265.110321 24.417999 266.08493 3.139 266.118134 97.024002 277.109589 3.582 277.170288 3.185 278.118195 14.293 279.125793 12.491 280.133942 100.0 281.141907 4.692 292.134613 2.948 293.13681 5.801 294.149628 18.996 306.149475 5.671 308.164764 3.802 321.160461 4.648 END IONS BEGIN IONS TITLE=CCMSLIB00010144132 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144132 SCANS=14408 282.148834 0.956 294.149048 1.185 308.165527 2.438 322.178284 2.825 323.17569 1.13 324.196045 1.079 351.207001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144133 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144133 SCANS=14409 44.049332 7.047 56.04929 5.907 58.064953 3.529 70.064751 3.821 144.080765 4.418 173.517273 3.031 206.09671 5.198 208.112411 6.488 209.120453 5.459 220.112762 3.803 221.12027 6.702 222.128281 20.4 234.128067 11.491 235.135788 7.99 236.143982 30.023001 248.143051 7.366 250.158569 10.582 251.095154 4.911 252.103027 5.117 253.10965 7.281 254.118118 5.425 265.109955 5.738 266.118256 73.574997 266.15097 3.043 267.12619 5.006 277.171417 7.656 278.118774 3.442 279.126343 7.621 279.186584 14.53 280.134094 100.0 281.141174 8.243 282.149811 12.242 292.133789 3.835 293.14209 5.427 294.14978 52.82 306.148895 9.386 308.165375 35.062 321.160767 4.82 322.178497 20.357 323.176178 13.995 351.207581 27.736 END IONS BEGIN IONS TITLE=CCMSLIB00010144134 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144134 SCANS=14410 44.049374 11.903 56.049271 9.657 58.06488 4.91 70.064842 6.508 91.053978 7.311 144.080536 5.643 165.06987 3.333 173.530945 3.116 181.088791 3.828 191.073044 3.293 193.088364 4.315 194.096359 4.3 195.104141 3.779 204.080872 9.331 205.088913 16.302 206.096634 23.414 207.10437 13.604 208.112411 19.011999 209.120117 10.211 218.096893 7.013 219.10463 20.686001 220.112381 22.334 221.120331 13.785 222.127869 27.450001 225.079208 3.384 226.122864 2.941 232.112473 5.747 233.119324 3.831 234.128235 31.879 235.135315 5.171 236.143829 26.478001 237.079056 5.773 238.086243 8.677 239.094437 6.043 248.142365 8.238 249.141357 6.233 250.086609 11.914 250.1586 6.107 251.094254 28.569 252.102356 24.566 253.11026 21.174999 254.117813 11.009 264.102173 10.556 265.110168 24.417999 266.08493 3.139 266.118042 97.024002 277.109589 3.582 277.170288 3.185 278.118103 14.293 279.125793 12.491 280.133881 100.0 281.141907 4.692 292.134613 2.948 293.13681 5.801 294.149658 18.996 306.149475 5.671 308.164764 3.802 321.160461 4.648 END IONS BEGIN IONS TITLE=CCMSLIB00010144135 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144135 SCANS=14411 282.148834 0.956 294.149048 1.185 308.165527 2.438 322.178284 2.825 323.17569 1.13 324.196045 1.079 351.207001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144136 PEPMASS=351.207 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=MCE-DRUG NAME=vinpocetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144136 SCANS=14412 44.049332 7.047 56.04929 5.907 58.064953 3.529 70.064751 3.821 144.080765 4.418 173.517273 3.031 206.09671 5.198 208.112411 6.488 209.120453 5.459 220.112762 3.803 221.12027 6.702 222.128098 20.4 234.128067 11.491 235.135788 7.99 236.14389 30.023001 248.143051 7.366 250.158569 10.582 251.095154 4.911 252.103027 5.117 253.10965 7.281 254.118118 5.425 265.109955 5.738 266.118195 73.574997 266.15097 3.043 267.12619 5.006 277.171417 7.656 278.118774 3.442 279.126343 7.621 279.186676 14.53 280.134003 100.0 281.141174 8.243 282.149811 12.242 292.133789 3.835 293.14209 5.427 294.149719 52.82 306.148895 9.386 308.165405 35.062 321.160767 4.82 322.178223 20.357 323.176178 13.995 351.207428 27.736 END IONS BEGIN IONS TITLE=CCMSLIB00010144137 PEPMASS=403.212 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=MCE-DRUG NAME=CORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144137 SCANS=14413 43.017826 10.769 55.017887 3.881 55.05431 2.674 67.054276 2.984 77.038574 4.072 79.054222 6.979 81.069901 3.623 83.049133 7.77 91.05423 14.071 93.069847 8.335 95.049103 4.432 97.064606 8.074 105.069839 12.834 107.085655 6.69 115.054169 4.907 117.069984 3.829 121.064758 12.251 121.101227 2.386 129.069855 3.048 133.06485 5.69 135.116806 2.908 145.100983 7.711 147.080444 8.071 148.088318 17.311001 149.708862 6.272 149.716675 5.849 149.723755 6.018 149.726135 3.842 163.054489 2.975 163.111893 100.0 165.070099 13.413 173.521057 7.431 173.523697 7.898 173.527664 7.109 343.192078 8.195 403.213257 16.079 END IONS BEGIN IONS TITLE=CCMSLIB00010144138 PEPMASS=403.212 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=MCE-DRUG NAME=CORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144138 SCANS=14414 43.017807 21.902 93.069801 16.954 97.064461 16.422001 105.069756 20.908001 107.085716 13.607 121.064758 24.917 145.10083 15.683 147.080353 9.927 149.708405 12.757 149.723755 12.24 163.111877 100.0 173.521057 15.114 173.524612 16.063 173.527664 14.459 343.192078 16.667999 403.213257 32.702999 END IONS BEGIN IONS TITLE=CCMSLIB00010144139 PEPMASS=403.212 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=MCE-DRUG NAME=CORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144139 SCANS=14415 43.017807 33.494999 93.069801 25.927 97.064461 25.114 105.069756 31.974001 107.085716 20.808001 121.064728 38.105 145.10083 23.983 147.080353 15.181 163.111938 100.0 173.521057 23.113001 END IONS BEGIN IONS TITLE=CCMSLIB00010144140 PEPMASS=403.212 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=MCE-DRUG NAME=CORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144140 SCANS=14416 43.017811 9.015 121.064812 15.848 163.111893 100.0 173.527664 14.459 343.191803 16.667999 END IONS BEGIN IONS TITLE=CCMSLIB00010144141 PEPMASS=403.212 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=MCE-DRUG NAME=CORTISONE ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144141 SCANS=14417 149.708405 30.326 149.723755 29.099001 163.111725 100.0 173.524612 38.187 343.192474 28.077 403.213257 77.745003 END IONS BEGIN IONS TITLE=CCMSLIB00010144142 PEPMASS=442.152 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=MCE-DRUG NAME=alpelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 INCHIAUX=STUWGJZDJHPWGZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144142 SCANS=14418 41.038654 0.763 43.054295 1.274 68.049469 1.381 70.059517 0.105 70.065041 100.0 70.067345 0.908 70.069527 0.717 70.071701 0.601 70.073845 0.306 85.969513 0.444 115.081856 0.12 115.086311 53.472 115.088875 0.421 115.091324 0.166 115.095299 1.152 115.100502 0.764 115.104973 0.564 117.057373 0.197 129.057327 0.397 148.055878 0.128 149.063568 0.16 149.715485 0.688 149.718506 0.225 150.03717 0.377 154.065155 0.218 155.060394 0.475 155.073044 0.221 156.080841 0.162 158.096283 0.113 160.043152 0.224 163.045105 0.195 166.06572 0.123 167.07309 1.023 168.080948 0.34 172.021713 0.169 172.055969 0.353 173.029587 1.593 173.51503 0.232 173.519806 0.334 173.522446 0.404 173.525162 0.423 174.037476 0.112 176.087158 0.198 178.012238 0.463 181.07637 0.204 182.083923 0.114 185.029724 0.246 186.037338 0.128 186.059036 0.134 186.071594 0.377 187.066818 0.128 187.079361 0.42 188.053009 2.56 193.036011 0.105 196.087097 0.545 198.025085 0.133 198.037384 0.415 199.032684 0.426 199.045258 0.338 200.05304 0.509 201.082581 0.293 202.090302 0.176 203.020218 0.18 204.027969 0.269 205.035828 0.557 207.0793 0.229 208.059464 0.211 208.087326 0.256 212.062042 0.322 213.04834 0.299 217.016922 0.144 217.030594 0.107 218.031021 0.118 218.043915 0.179 220.059006 0.107 225.035934 0.167 226.043396 0.157 227.086044 0.14 230.075119 0.34 230.085495 0.109 231.046326 0.276 231.08287 0.14 233.054443 0.137 239.051346 0.162 240.059433 0.91 244.034317 0.201 244.05423 0.443 245.042084 0.14 252.023071 0.239 258.069855 0.727 259.077423 0.213 260.065308 0.113 266.038483 0.115 268.054199 2.488 272.029297 0.266 273.03717 4.414 284.046722 0.339 288.060547 9.521 292.035675 0.172 308.06662 0.26 328.072784 11.803 442.152008 0.443 END IONS BEGIN IONS TITLE=CCMSLIB00010144143 PEPMASS=442.152 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=MCE-DRUG NAME=alpelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 INCHIAUX=STUWGJZDJHPWGZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144143 SCANS=14419 70.064819 53.581001 70.069427 1.34 70.071701 1.125 70.073845 0.572 115.086205 100.0 115.095299 2.154 115.100502 1.429 115.104973 1.054 149.719025 0.383 150.037079 0.658 173.51503 0.434 173.519806 0.625 173.525345 0.791 240.060196 0.437 268.054047 3.188 273.037292 2.55 288.060547 12.561 328.072784 22.073999 442.152008 0.828 END IONS BEGIN IONS TITLE=CCMSLIB00010144144 PEPMASS=442.152 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=MCE-DRUG NAME=alpelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 INCHIAUX=STUWGJZDJHPWGZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144144 SCANS=14420 70.064835 100.0 70.069427 2.501 70.071701 2.099 70.073845 1.067 115.086281 31.922001 150.037079 1.229 173.525345 1.477 240.060196 0.815 268.054047 5.951 273.037292 4.76 288.060547 23.444 328.072754 23.079 END IONS BEGIN IONS TITLE=CCMSLIB00010144145 PEPMASS=442.152 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=MCE-DRUG NAME=alpelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 INCHIAUX=STUWGJZDJHPWGZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144145 SCANS=14421 70.064781 24.700001 70.069427 0.762 115.086189 100.0 115.095268 2.034 115.100571 1.49 115.104851 1.042 173.51503 0.589 328.072784 29.958 END IONS BEGIN IONS TITLE=CCMSLIB00010144146 PEPMASS=442.152 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=MCE-DRUG NAME=alpelisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 INCHIAUX=STUWGJZDJHPWGZ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144146 SCANS=14422 70.064812 9.01 115.086197 100.0 115.095314 2.154 115.100449 1.429 115.105057 1.054 149.719025 0.383 173.519806 0.625 328.072815 15.343 442.152008 0.828 END IONS BEGIN IONS TITLE=CCMSLIB00010144147 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144147 SCANS=14423 41.038673 1.115 42.03392 3.913 43.017918 0.501 43.054317 0.356 44.049564 5.919 51.022999 1.95 53.038647 1.463 53.794086 0.335 55.017918 0.318 55.054279 2.661 56.049507 1.783 57.05735 0.373 58.065166 3.443 65.03862 0.389 65.544289 0.232 65.546936 0.204 66.04641 0.244 67.041679 0.565 67.054237 2.446 68.049484 1.421 69.033478 0.14 69.057281 0.293 69.06987 0.725 70.02874 0.238 70.065125 4.807 71.072929 0.282 72.044395 0.249 72.080772 0.569 73.05217 0.125 74.059998 0.145 77.038589 3.98 79.054237 9.373 79.056282 0.214 80.049492 3.591 81.057327 0.693 81.069893 2.443 82.065147 3.152 83.049141 0.362 83.073006 0.495 83.085533 0.57 84.080772 1.416 86.096504 0.144 91.054253 2.062 93.057411 0.152 93.069893 3.017 94.065147 2.804 95.049164 6.153 95.051819 0.109 95.072983 3.274 95.085533 0.666 96.044411 0.166 96.08078 25.216999 96.083755 0.256 96.088219 0.251 97.064804 1.773 97.088623 0.918 98.060097 1.842 98.096451 6.076 99.067917 0.439 99.104248 0.304 105.044762 0.784 105.069901 0.251 106.06517 0.16 107.041077 0.207 107.049171 31.139999 107.052246 0.493 107.054726 0.153 107.072929 0.155 107.085609 0.178 108.080833 1.0 109.064835 0.337 109.088692 0.135 110.096489 4.208 110.989952 6.022 111.080429 0.326 111.104317 0.431 112.075729 5.714 112.112114 1.938 113.083504 0.209 114.091301 0.122 115.054245 0.241 120.080856 0.372 122.096466 6.188 123.104408 0.433 124.112129 16.495001 124.114754 0.133 124.120781 0.231 125.119995 0.249 126.091408 0.957 127.099266 1.797 128.10704 7.612 135.026367 0.224 135.080505 15.238 135.083206 0.145 136.112152 0.111 138.091522 0.139 138.127808 1.077 139.135742 0.273 140.100616 0.422 140.103546 0.217 140.107056 81.555 140.109772 1.117 140.112488 0.871 140.116272 0.318 140.143402 0.309 141.114899 0.701 142.122772 2.493 149.705093 0.18 149.71022 0.346 149.713303 0.39 149.715485 0.614 149.71875 0.281 149.726547 0.19 150.127899 0.85 151.135132 0.235 152.143524 3.147 154.122742 0.434 168.102127 0.645 168.138535 4.773 169.146347 0.155 170.118057 0.353 173.5233 0.476 173.526276 0.225 173.531174 0.29 178.998627 0.81 194.993561 2.847 216.138687 30.16 216.151001 0.206 222.988892 0.516 242.154617 0.302 244.170166 3.003 260.164948 0.249 262.115265 0.545 262.159729 0.202 262.163971 0.757 262.167297 0.505 262.180573 100.0 262.196991 0.565 262.20166 0.237 262.214569 0.287 290.176392 0.859 484.160736 14.352 484.2435 0.24 END IONS BEGIN IONS TITLE=CCMSLIB00010144148 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144148 SCANS=14424 44.04958 0.934 53.794086 0.37 56.049431 0.402 58.065128 1.727 65.546936 0.225 67.054207 0.247 68.0495 0.304 69.069801 0.283 70.065079 2.551 77.038582 0.256 79.054207 2.175 80.049469 0.269 81.069862 0.898 82.065125 1.014 83.073074 0.283 84.080711 0.356 93.069656 0.446 94.06514 0.462 95.049034 1.512 96.080742 11.218 96.088219 0.277 97.064812 0.337 98.096397 2.221 107.041077 0.228 107.049126 18.212999 108.080833 0.352 110.096512 1.396 110.989952 6.647 111.104309 0.475 112.075699 1.169 112.112091 0.582 122.096497 2.728 123.104675 0.26 124.112144 17.547001 124.120781 0.255 126.091499 0.544 127.099266 1.546 128.10701 6.109 135.080505 12.214 138.127747 0.736 139.135742 0.301 140.107071 36.219002 140.117065 0.351 141.114914 0.418 142.122772 2.25 149.71022 0.381 150.127945 0.938 151.135132 0.26 152.14357 3.467 168.102127 0.712 168.138565 4.569 170.118057 0.389 173.5242 0.525 173.531174 0.32 178.998627 0.895 194.993561 3.142 216.13887 16.43 222.988892 0.569 242.154617 0.334 244.170166 3.315 260.164948 0.275 262.115265 0.601 262.180725 100.0 262.214569 0.317 290.176392 0.948 484.160736 15.843 484.2435 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010144149 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144149 SCANS=14425 44.049553 1.75 56.049431 0.753 58.065117 3.234 67.054207 0.462 68.0495 0.569 69.069801 0.53 70.065063 4.777 77.038582 0.48 79.054192 4.072 80.049469 0.503 81.069862 1.681 82.065071 1.899 83.073074 0.529 84.080711 0.668 93.069656 0.835 94.06514 0.864 95.049026 2.831 96.080719 21.007999 96.088219 0.518 97.064812 0.63 98.096397 4.158 107.049095 34.105999 108.080833 0.659 110.096474 2.614 110.989937 12.448 111.104233 0.737 112.075699 2.189 112.112091 1.091 122.096436 5.109 123.104675 0.487 124.112099 32.859001 124.120781 0.478 126.091499 1.019 127.099228 2.896 128.106995 11.44 135.08046 22.872 138.127747 1.377 140.10704 67.823997 140.117065 0.658 141.114914 0.783 142.122726 4.213 150.127792 1.757 152.143448 6.492 168.102066 1.334 168.138519 8.556 170.118134 0.539 173.525436 0.892 173.531174 0.599 178.998596 1.675 194.993484 5.885 216.138718 17.186001 222.988617 1.066 244.170059 0.773 262.180542 100.0 262.214569 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010144150 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144150 SCANS=14426 53.794086 2.334 149.71022 2.408 173.524475 3.314 216.139023 2.072 244.17012 5.986 262.180603 26.886 484.160736 100.0 484.2435 1.673 END IONS BEGIN IONS TITLE=CCMSLIB00010144151 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144151 SCANS=14427 44.049667 0.298 58.065151 0.715 65.546936 0.225 70.065132 0.598 79.054306 0.316 82.065323 0.279 95.049095 0.219 96.080818 3.956 98.096382 0.474 107.041077 0.228 107.049232 5.041 110.096565 0.954 110.990051 1.225 111.10437 0.475 122.096626 1.359 124.112221 10.607 127.099411 0.417 128.107086 1.92 135.080612 6.256 139.135742 0.301 140.107178 8.199 142.122864 1.157 150.128113 0.779 151.135132 0.26 152.143707 3.124 168.102203 0.543 168.138687 1.528 170.118011 0.389 173.522629 0.466 178.998672 0.703 194.993637 3.133 216.138947 16.43 222.989212 0.466 242.154617 0.334 244.170197 3.315 260.164948 0.275 262.115265 0.601 262.180817 100.0 290.176392 0.948 484.160736 1.124 END IONS BEGIN IONS TITLE=CCMSLIB00010144152 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144152 SCANS=14428 44.049553 1.75 56.049431 0.753 58.065117 3.234 67.054207 0.462 68.0495 0.569 69.069801 0.53 70.065063 4.777 77.038582 0.48 79.054192 4.072 80.049469 0.503 81.069862 1.681 82.065071 1.899 83.073074 0.529 84.080711 0.668 93.069656 0.835 94.06514 0.864 95.049026 2.831 96.080719 21.007999 96.088219 0.518 97.064812 0.63 98.096397 4.158 107.049095 34.105999 108.080833 0.659 110.096474 2.614 110.989937 12.448 111.104233 0.737 112.075699 2.189 112.112091 1.091 122.096436 5.109 123.104675 0.487 124.112099 32.859001 124.120781 0.478 126.091499 1.019 127.099228 2.896 128.106995 11.44 135.08046 22.872 138.127747 1.377 140.10704 67.823997 140.117065 0.658 141.114914 0.783 142.122726 4.213 150.127792 1.757 152.143448 6.492 168.102066 1.334 168.138519 8.556 170.118134 0.539 173.525436 0.892 178.998596 1.675 194.993484 5.885 216.138718 17.186001 222.988617 1.066 244.170059 0.773 262.180511 100.0 262.214569 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010144153 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144153 SCANS=14429 53.794086 2.334 149.71022 2.408 173.524643 3.314 216.139023 2.072 244.17012 5.986 262.180603 26.886 484.160706 100.0 484.2435 1.673 END IONS BEGIN IONS TITLE=CCMSLIB00010144154 PEPMASS=484.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aclidinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 INCHI=InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 INCHIAUX=ASMXXROZKSBQIH-VITNCHFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144154 SCANS=14430 44.049667 0.298 58.065151 0.715 65.546936 0.225 70.065132 0.598 79.054306 0.316 82.065323 0.279 95.049095 0.219 96.080818 3.956 98.096382 0.474 107.041077 0.228 107.049232 5.041 110.096565 0.954 110.990051 1.225 111.10437 0.475 122.096626 1.359 124.112221 10.607 127.099411 0.417 128.107086 1.92 135.080612 6.256 139.135742 0.301 140.107178 8.199 142.122864 1.157 150.128113 0.779 151.135132 0.26 152.143707 3.124 168.102203 0.543 168.138687 1.528 170.118011 0.389 173.523193 0.466 178.998672 0.703 194.993637 3.133 216.138947 16.43 222.989212 0.466 242.154617 0.334 244.170197 3.315 260.164948 0.275 262.115265 0.601 262.180817 100.0 290.176392 0.948 484.160736 1.124 END IONS BEGIN IONS TITLE=CCMSLIB00010144160 PEPMASS=242.118 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=MCE-DRUG NAME=mefenamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 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=3 SPECTRUMID=CCMSLIB00010144160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144160 SCANS=14436 45.020119 0.075 45.987286 0.093 46.995125 0.229 50.015194 0.078 51.023022 0.308 52.271149 0.091 53.038681 0.059 56.024883 0.101 56.027458 0.229 56.964874 0.187 61.010727 0.356 62.018539 0.795 63.022999 0.065 64.030853 0.039 65.038681 0.065 74.015152 0.289 75.022972 0.446 76.030807 0.312 77.038635 0.635 78.046471 0.363 79.021408 0.081 84.959816 0.259 87.022995 0.1 89.038635 0.06 90.046455 0.047 91.054329 0.187 92.025757 0.254 95.049217 0.641 98.015175 0.471 99.022995 0.437 100.030815 0.169 101.038628 0.068 102.03714 0.12 102.046478 0.673 103.054329 0.037 104.049568 0.123 105.033554 0.162 105.0448 0.109 106.041458 0.04 110.015228 0.089 111.022995 0.134 113.038651 0.069 115.054344 0.18 116.049538 0.05 119.04924 0.137 122.015205 0.152 123.023026 0.222 124.030869 0.122 125.038666 0.606 126.046494 1.208 127.041733 0.079 127.054352 0.285 128.049591 1.194 128.06218 0.212 129.044861 0.112 129.057434 0.159 130.065384 0.045 132.044556 0.084 137.038635 0.049 139.054413 0.313 140.049622 0.395 141.057419 0.149 141.070007 0.069 143.049271 0.117 145.064941 0.565 146.060196 0.398 149.038742 0.257 149.71521 0.16 149.717819 0.08 150.046555 3.855 150.050308 0.043 151.04184 0.106 151.054398 2.0 152.049667 1.059 152.059433 0.131 152.06218 10.405 152.065201 0.088 152.069427 0.073 153.0448 0.05 153.057449 0.878 153.066254 0.037 153.070007 1.72 154.065247 0.873 155.060516 0.276 155.073105 0.123 161.038696 0.08 161.943939 0.058 162.046524 0.074 163.054459 0.354 163.959625 0.472 164.049698 0.115 164.062241 0.107 165.057709 0.063 165.07016 0.217 166.065369 0.497 167.073242 0.318 168.080902 0.051 169.065079 2.61 170.060349 0.322 173.523331 0.08 173.525635 0.067 175.041962 0.098 176.049789 0.313 176.062317 0.056 177.057663 1.179 178.056091 0.042 178.061478 0.078 178.06543 7.559 179.060806 0.591 179.063766 0.046 179.069946 0.078 179.073242 12.315 179.082443 0.083 179.954697 0.524 180.066254 0.047 180.068893 0.104 180.072495 0.219 180.081039 36.772999 180.088318 0.227 180.090454 0.271 180.09288 0.083 180.095673 0.068 181.065231 0.049 181.084427 0.102 181.088913 5.175 182.060379 0.187 183.068192 0.989 184.07608 0.062 188.049805 0.082 189.057678 0.05 190.065414 0.093 191.073288 0.135 192.081024 0.139 193.089005 0.191 194.060638 0.272 194.096802 0.863 195.068176 0.177 195.09993 0.056 195.104675 0.083 196.076019 0.387 197.083664 0.047 204.081177 0.14 206.060669 0.047 206.096863 0.099 207.068314 1.199 207.104538 0.065 208.058899 0.14 208.06427 0.108 208.066742 0.063 208.071381 0.071 208.076096 17.322001 208.085052 0.098 208.087585 0.108 209.02417 0.081 209.037537 0.23 209.046799 0.214 209.065598 0.057 209.068848 0.133 209.071976 0.28 209.074768 0.103 209.077881 0.049 209.083908 43.063999 209.09314 0.293 209.095428 0.372 209.099228 0.098 209.101776 0.07 209.121613 0.151 209.1306 0.225 211.062943 0.037 222.091949 1.467 223.094574 0.087 223.099487 0.862 224.04158 0.111 224.055756 0.403 224.06633 0.364 224.079926 0.048 224.082886 0.068 224.086807 0.156 224.090637 0.252 224.094223 0.675 224.097031 0.367 224.102539 1.174 224.107407 100.0 224.117661 0.561 224.120239 0.701 224.124176 0.21 224.127609 0.104 224.13121 0.076 224.136093 0.07 224.147568 0.272 224.159653 0.369 224.174423 0.143 224.189072 0.088 241.97467 0.099 242.118317 8.259 END IONS BEGIN IONS TITLE=CCMSLIB00010144161 PEPMASS=242.118 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=MCE-DRUG NAME=mefenamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 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=3 SPECTRUMID=CCMSLIB00010144161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144161 SCANS=14437 45.987267 0.174 46.995155 0.391 56.024883 0.188 56.028385 0.206 56.964897 0.194 61.010719 0.664 62.018536 1.486 79.021408 0.151 84.959885 0.312 102.03714 0.224 163.959671 0.882 167.073517 0.252 179.073608 1.233 179.954788 0.98 180.081268 17.694 181.08905 5.967 183.068314 1.063 193.089386 0.179 194.061325 0.252 194.096954 0.985 195.068268 0.164 196.076172 0.6 207.068985 0.313 208.058899 0.262 208.076324 15.57 209.02417 0.152 209.037537 0.429 209.047012 0.399 209.084091 58.733002 209.121613 0.283 209.1306 0.421 222.092041 1.798 223.099319 1.372 224.04158 0.207 224.055756 0.752 224.06633 0.681 224.107559 100.0 224.147736 0.509 224.159653 0.689 224.174423 0.267 224.189072 0.164 241.97467 0.184 242.118317 15.43 END IONS BEGIN IONS TITLE=CCMSLIB00010144162 PEPMASS=242.118 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=MCE-DRUG NAME=mefenamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 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=3 SPECTRUMID=CCMSLIB00010144162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144162 SCANS=14438 56.024883 0.19 56.02845 0.195 61.01067 0.285 62.018559 0.339 102.03714 0.226 163.959778 0.529 179.954865 0.987 209.083984 0.385 224.055511 0.662 224.06604 0.483 224.107437 100.0 224.147583 0.513 224.159424 0.694 224.174423 0.269 242.118011 4.013 END IONS BEGIN IONS TITLE=CCMSLIB00010144163 PEPMASS=242.118 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=MCE-DRUG NAME=mefenamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 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=3 SPECTRUMID=CCMSLIB00010144163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144163 SCANS=14439 45.987267 0.297 46.995155 0.665 56.964897 0.33 61.010742 1.131 62.018555 2.53 79.021408 0.257 84.959885 0.532 167.073517 0.428 179.073608 2.1 180.081268 30.127001 181.08905 10.16 183.068314 1.81 193.089386 0.305 194.061325 0.429 194.096954 1.678 195.068268 0.28 196.076172 1.021 207.068985 0.533 208.058899 0.446 208.076324 26.51 209.02417 0.259 209.037537 0.731 209.047012 0.679 209.084091 100.0 209.121613 0.482 209.1306 0.716 222.092041 3.061 223.099319 2.336 224.107681 25.896 END IONS BEGIN IONS TITLE=CCMSLIB00010144164 PEPMASS=242.118 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=MCE-DRUG NAME=mefenamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 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=3 SPECTRUMID=CCMSLIB00010144164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144164 SCANS=14440 56.028324 0.206 62.018341 0.181 163.95961 0.882 179.954697 0.955 209.084991 0.248 224.04158 0.207 224.055954 0.752 224.066528 0.681 224.107651 100.0 224.14798 0.326 224.159882 0.687 224.189072 0.164 241.97467 0.184 242.118393 15.43 END IONS BEGIN IONS TITLE=CCMSLIB00010144165 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144165 SCANS=14441 41.038658 0.115 41.267509 0.12 41.770107 0.158 41.772053 0.237 42.033886 1.164 43.017975 0.07 44.049488 0.417 50.015182 0.365 51.02301 0.391 52.030838 0.073 53.038658 0.108 54.033886 0.069 55.05423 1.978 56.049477 7.323 57.033581 0.089 57.069862 0.217 58.065067 5.897 62.015186 0.075 63.022976 1.119 65.03862 0.468 67.041695 0.081 67.054176 1.19 68.049431 0.23 69.05732 0.186 69.069801 0.627 70.065109 0.105 71.072929 0.172 74.015137 1.208 75.02298 0.591 76.030785 0.998 77.03862 0.403 78.046448 1.074 80.049507 0.078 82.065117 0.999 83.072922 0.403 84.080719 41.466 84.083084 0.243 84.086189 0.762 84.089813 0.644 84.092361 0.395 84.095886 0.13 85.007317 0.146 86.015144 0.422 87.022972 1.806 88.030792 0.148 89.03862 1.043 91.054268 0.195 95.049194 0.978 97.0886 0.26 98.01516 1.881 99.02298 0.677 100.0308 0.49 102.046471 1.897 105.044807 0.115 108.080879 0.092 109.00737 0.227 110.015175 0.651 110.096443 1.907 111.023003 1.31 112.030891 0.053 112.102188 0.069 112.107536 0.164 112.112061 86.499001 112.116219 0.532 112.119553 1.087 112.126259 1.047 112.13015 0.734 112.135635 0.295 112.140846 0.197 113.038651 0.82 115.054314 4.62 115.056358 0.057 119.049164 0.074 119.999535 0.264 121.007355 0.397 122.015175 2.265 123.022995 0.506 124.030846 0.307 125.038681 0.447 126.046501 3.583 127.054337 0.12 128.062149 3.635 128.106964 0.675 130.122711 6.106 131.999527 0.097 134.015213 0.117 135.023041 0.253 136.030853 0.08 137.038696 0.633 138.046555 0.159 139.054352 3.834 140.062012 0.066 141.070007 2.295 143.04924 0.123 145.06485 0.123 149.038742 0.358 149.707031 0.094 149.713028 0.11 149.715958 0.15 149.718597 0.088 149.721695 0.094 150.046555 8.291 150.050262 0.065 151.054413 1.405 152.052399 0.088 152.054886 0.249 152.062195 36.539001 152.069427 0.259 152.071594 0.106 152.077698 0.055 155.060471 0.074 161.038757 2.323 162.046585 3.126 163.046417 0.072 163.054367 13.843 163.062439 0.114 164.062225 8.118 164.070251 0.068 165.054779 0.082 165.059464 0.148 165.062012 0.383 165.070084 48.448002 165.078079 0.343 165.080566 0.124 165.083206 0.114 165.089935 0.047 166.078018 7.384 167.042603 0.181 167.052231 0.679 167.059937 0.385 167.07251 0.081 167.078461 0.412 167.085815 100.0 167.094223 0.473 167.096481 0.131 167.098572 0.056 167.11232 0.682 167.119171 0.701 167.128784 0.259 167.138367 0.18 168.05719 0.982 169.065109 1.517 173.522202 0.137 173.52478 0.13 179.061035 0.173 210.068359 0.355 239.071472 0.237 297.077759 0.196 324.196014 45.296001 324.266113 0.242 324.286591 0.322 325.107147 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010144166 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144166 SCANS=14442 41.770107 0.158 41.772358 0.237 42.033833 0.871 44.049454 0.417 55.054184 1.978 56.049416 6.502 57.069801 0.217 58.065052 5.897 67.054131 1.19 68.049286 0.129 69.069763 0.627 70.065109 0.105 71.072876 0.172 82.065079 0.999 83.072876 0.403 84.080681 41.466 84.086189 0.762 84.089813 0.644 84.092361 0.395 84.095886 0.13 97.0886 0.26 110.096428 1.907 112.112015 86.499001 112.119827 1.087 112.126259 1.047 112.13015 0.734 112.135635 0.295 112.140846 0.197 128.062088 0.126 128.106964 0.675 130.122681 6.106 141.069901 0.3 152.062271 15.199 165.070267 16.844999 166.078171 5.917 167.042603 0.181 167.052231 0.679 167.059937 0.385 167.085892 100.0 167.11232 0.682 167.119171 0.701 167.128784 0.259 167.138367 0.18 169.065231 0.878 173.521255 0.137 173.524841 0.13 179.061035 0.173 210.068359 0.355 239.071472 0.237 297.077759 0.196 324.196014 45.296001 324.266113 0.242 324.286591 0.322 325.107147 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010144167 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144167 SCANS=14443 58.064949 1.962 84.080544 4.62 112.111954 100.0 130.122589 8.121 167.085815 49.174999 173.524963 1.48 324.197205 9.574 END IONS BEGIN IONS TITLE=CCMSLIB00010144168 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144168 SCANS=14444 41.770115 0.174 41.772396 0.223 42.03384 0.961 44.049469 0.46 55.054192 2.182 56.049427 7.173 57.069801 0.24 58.065075 6.506 67.054146 1.313 68.049286 0.142 69.069778 0.692 71.072876 0.19 82.065071 1.102 83.072891 0.444 84.080696 45.748001 84.086143 0.841 84.089867 0.71 84.0924 0.436 84.095886 0.143 97.0886 0.287 110.096458 2.104 112.112061 48.676998 112.119888 0.603 112.126289 0.47 112.130341 0.395 112.135262 0.148 128.062088 0.139 128.106903 0.451 130.122757 2.24 141.069901 0.331 152.062271 16.768 165.070251 18.584 166.078156 6.528 167.042603 0.199 167.052353 0.638 167.059906 0.425 167.085907 100.0 167.112442 0.621 167.119278 0.714 167.128616 0.255 167.137878 0.123 169.065231 0.969 173.524734 0.143 179.061035 0.191 210.068359 0.392 239.071198 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010144169 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144169 SCANS=14445 58.065147 0.822 84.080757 1.496 112.111992 100.0 112.119598 1.206 112.126274 1.014 112.130157 0.871 112.135727 0.326 112.140717 0.191 128.106949 0.343 130.122635 7.54 165.070602 0.157 167.085693 20.955 324.195984 55.929001 324.266113 0.299 324.286591 0.398 325.107147 0.357 END IONS BEGIN IONS TITLE=CCMSLIB00010144170 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144170 SCANS=14446 41.770096 0.146 41.772327 0.237 42.033817 0.3 44.049431 0.289 55.054161 0.681 56.049377 2.346 58.065014 4.619 67.054092 0.555 69.06974 0.51 70.065109 0.105 82.065094 0.35 83.07283 0.135 84.080658 26.115999 84.086258 0.554 84.089729 0.42 84.092308 0.236 97.088593 0.123 110.09639 1.536 112.112007 86.499001 112.120003 1.087 112.126228 1.047 112.130043 0.734 112.135719 0.295 112.140945 0.197 128.106995 0.675 130.122711 5.612 152.062317 2.038 165.070328 3.413 166.078217 0.986 167.052139 0.679 167.059982 0.337 167.085907 100.0 167.112228 0.682 167.119064 0.701 167.128937 0.259 167.138672 0.18 173.521255 0.137 239.072037 0.115 297.077759 0.196 324.197754 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010144171 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144171 SCANS=14447 55.054184 2.285 56.049362 7.852 58.064968 6.565 84.080612 42.862999 112.112 45.785999 130.122849 1.879 152.062149 17.007999 165.070236 18.983 166.078201 7.229 167.085892 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144172 PEPMASS=324.196 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=MCE-DRUG NAME=piperidolate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144172 SCANS=14448 112.111794 100.0 130.122452 7.464 167.085449 20.566 324.196381 81.146004 END IONS BEGIN IONS TITLE=CCMSLIB00010144173 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144173 SCANS=14449 41.026115 0.863 41.038689 0.228 42.033932 0.853 42.506302 0.136 43.017921 4.725 43.041759 0.074 43.054321 0.214 44.049488 0.262 44.979446 16.471001 45.033539 0.26 46.995094 0.404 53.013485 0.099 54.015862 0.234 54.018837 0.197 54.033901 0.116 55.017914 0.192 56.013161 2.222 56.049541 6.432 56.979427 0.21 57.987251 0.885 58.995052 4.529 59.990337 0.076 60.002861 0.196 61.010628 0.886 62.005955 2.449 65.038582 0.146 67.041687 21.641001 67.043777 0.21 67.054176 0.167 68.0495 0.521 68.979378 0.111 68.997116 6.6 68.999298 0.067 70.028618 0.226 70.995041 2.179 71.990273 5.994 73.010674 5.161 74.000351 0.163 74.00589 35.213001 74.008354 0.276 74.010513 0.712 74.013252 0.513 74.015442 0.4 75.026344 0.067 76.021477 0.217 77.005554 12.825 77.007759 0.324 77.010391 0.22 77.013489 0.211 79.05407 0.167 85.010651 0.143 86.005928 0.528 86.023705 0.574 87.00769 0.358 91.054207 1.385 94.041008 0.222 95.049133 1.812 99.01384 0.14 99.985237 1.805 100.013191 0.149 100.017708 0.277 100.021591 56.693001 100.024673 0.683 100.027527 0.566 100.031006 0.062 100.033302 0.36 100.036873 0.318 101.029427 2.049 102.001137 0.18 102.016708 0.101 102.02137 0.334 102.034142 0.25 102.03727 77.343002 102.040741 0.551 102.043961 1.372 102.04966 0.801 102.053085 0.734 102.057526 0.277 104.016525 0.204 105.018387 0.451 105.04493 0.216 107.049179 2.033 108.056953 0.286 109.064865 1.864 112.039383 0.344 114.037392 0.063 115.039139 0.734 121.064919 6.079 123.044151 0.178 124.039368 0.202 128.009338 0.188 128.011414 0.426 128.016571 62.862999 128.018753 0.738 128.02121 0.485 128.025101 0.444 128.038788 0.371 128.045197 0.143 129.000656 0.131 130.050018 3.776 132.065918 0.232 133.049774 1.04 137.005936 0.351 138.013657 2.326 139.0215 0.418 141.048355 0.062 142.032242 0.214 144.011566 0.18 144.065628 0.156 146.027252 1.607 148.051941 0.359 149.005936 0.152 149.060028 4.918 149.715378 0.277 149.71759 0.259 153.03714 1.326 158.081512 1.86 164.037704 0.208 166.008789 0.861 170.01619 0.151 170.018555 0.118 170.020584 0.322 170.027344 50.096001 170.035965 0.307 170.061996 0.325 173.521454 0.076 173.524078 0.192 173.527145 0.171 174.058685 0.527 181.032333 1.396 188.038132 1.427 190.05365 10.057 192.069397 1.529 209.063843 0.256 216.005997 0.248 216.020538 0.729 216.030396 0.629 216.053574 0.069 216.069489 100.0 216.081787 0.142 216.108688 0.491 216.118668 0.724 216.132401 0.268 216.146378 0.116 226.089905 0.14 340.12204 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144174 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144174 SCANS=14450 42.505806 0.136 43.017864 2.695 44.049461 0.262 44.979382 1.751 45.033504 0.26 54.015591 0.234 54.018837 0.197 56.04945 3.377 58.994965 1.658 61.010612 0.886 65.038582 0.146 67.041573 1.215 67.054176 0.167 68.049446 0.159 68.997025 0.77 70.028618 0.226 71.990219 0.582 73.010559 0.719 74.000351 0.163 74.005814 35.213001 74.010513 0.712 74.013252 0.513 74.015442 0.4 76.021477 0.217 77.005516 12.825 77.010391 0.22 77.013489 0.211 79.05407 0.167 86.023705 0.574 87.007637 0.358 91.054207 1.385 94.041008 0.222 95.049133 1.812 99.985184 0.409 100.013191 0.149 100.021545 34.235001 100.028198 0.566 100.033302 0.36 100.036873 0.318 101.029388 0.69 102.001137 0.18 102.016708 0.101 102.02137 0.334 102.037277 77.343002 102.044106 1.372 102.04966 0.801 102.053085 0.734 102.057526 0.277 104.016525 0.204 105.018402 0.246 105.04493 0.216 107.049179 2.033 108.056953 0.286 109.064865 1.864 112.039383 0.344 115.039207 0.22 121.064919 6.079 123.044151 0.178 128.016647 56.144001 128.025543 0.444 128.038788 0.371 128.045197 0.143 129.000656 0.131 130.050018 3.776 132.065918 0.232 133.049927 0.567 137.005936 0.351 138.013657 2.326 139.0215 0.418 142.032196 0.164 144.011642 0.18 146.027344 1.607 148.051941 0.359 149.005936 0.152 149.060028 4.918 149.717484 0.259 153.03714 1.326 158.081512 1.86 164.037704 0.208 166.008789 0.861 170.027435 50.096001 170.061996 0.325 173.524612 0.19 173.527405 0.171 174.058685 0.527 181.032333 1.396 188.038223 1.427 190.053696 10.057 192.069397 1.529 209.063843 0.256 216.005997 0.248 216.020538 0.729 216.030396 0.629 216.069519 100.0 216.108688 0.491 216.118668 0.724 216.132401 0.268 216.146378 0.116 226.089905 0.14 340.12204 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144175 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144175 SCANS=14451 43.017853 3.484 44.049461 0.338 44.979382 2.264 45.033504 0.337 56.04945 4.367 58.994965 2.144 61.010612 1.145 65.038582 0.189 67.041573 1.571 67.054176 0.216 68.049446 0.205 68.997025 0.996 70.028618 0.292 71.990219 0.753 73.010559 0.929 74.000351 0.21 74.005806 45.528 74.010513 0.921 74.013252 0.663 74.015442 0.517 76.021477 0.281 77.005493 16.582001 77.010391 0.284 77.013489 0.273 79.05407 0.216 86.023705 0.742 87.007637 0.463 91.054207 1.791 94.041008 0.287 95.049133 2.343 99.985184 0.529 100.013191 0.193 100.02153 44.264 100.028198 0.732 100.033302 0.466 100.036873 0.411 101.029388 0.892 102.001137 0.233 102.037178 100.0 102.044106 1.774 102.049492 1.035 102.053017 0.949 102.057426 0.358 104.016525 0.264 105.04493 0.28 107.049179 2.629 108.056953 0.369 109.064865 2.41 112.039383 0.445 121.064911 7.86 128.016586 36.68 128.025543 0.574 128.038528 0.288 130.050018 4.882 133.049927 0.238 137.005936 0.454 138.013596 3.008 139.0215 0.541 142.032196 0.212 144.011642 0.233 146.027313 1.721 148.051941 0.464 149.005936 0.197 149.059982 1.437 153.03714 1.715 158.081726 0.633 166.008789 1.113 170.027588 2.063 173.526764 0.221 181.032196 0.22 190.053726 0.36 END IONS BEGIN IONS TITLE=CCMSLIB00010144176 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144176 SCANS=14452 42.505882 0.104 54.015591 0.234 54.018837 0.197 74.006248 0.307 77.005806 0.306 100.022156 0.424 102.016708 0.101 102.037422 33.609001 102.053162 0.253 115.039299 0.11 128.016739 37.056 128.038757 0.209 132.066132 0.127 133.049911 0.231 146.027512 0.543 149.06012 3.759 158.081589 0.954 170.027557 38.251999 173.528076 0.164 174.058853 0.526 181.032532 0.716 188.0383 1.279 190.053848 7.46 192.069504 1.529 209.064453 0.256 216.005997 0.248 216.020584 0.729 216.030518 0.629 216.069595 100.0 216.108856 0.491 216.118759 0.724 216.132401 0.268 216.146378 0.116 226.089905 0.14 340.12204 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144177 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144177 SCANS=14453 42.505749 0.243 43.018032 0.288 74.006035 1.381 77.005676 2.041 100.021896 1.824 102.02137 0.595 102.037315 99.559998 102.049988 0.751 102.053146 0.81 102.057655 0.355 105.018402 0.439 115.039162 0.392 121.065216 0.403 123.044151 0.317 128.016617 100.0 128.038956 0.66 128.045197 0.255 129.000656 0.234 132.065811 0.414 133.049927 1.009 138.014511 0.27 146.027313 2.862 149.059967 8.759 149.717484 0.461 153.037155 0.323 158.081406 3.312 164.037704 0.37 170.027344 89.226997 170.061996 0.579 173.524612 0.338 174.058517 0.938 181.032257 2.486 188.038162 2.542 190.053589 17.914 192.06926 1.96 209.063141 0.402 216.020432 0.683 216.030136 0.523 216.069366 96.011002 216.108353 0.467 216.118484 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010144178 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144178 SCANS=14454 43.017853 3.484 44.049461 0.338 44.979382 2.264 45.033504 0.337 56.04945 4.367 58.994965 2.144 61.010612 1.145 65.038582 0.189 67.041573 1.571 67.054176 0.216 68.049446 0.205 68.997025 0.996 70.028618 0.292 71.990219 0.753 73.010559 0.929 74.000351 0.21 74.005806 45.528 74.010513 0.921 74.013252 0.663 74.015442 0.517 76.021477 0.281 77.005501 16.582001 77.010391 0.284 77.013489 0.273 79.05407 0.216 86.023705 0.742 87.007637 0.463 91.054207 1.791 94.041008 0.287 95.049133 2.343 99.985184 0.529 100.013191 0.193 100.02153 44.264 100.028198 0.732 100.033302 0.466 100.036873 0.411 101.029388 0.892 102.001137 0.233 102.037178 100.0 102.044106 1.774 102.049492 1.035 102.053017 0.949 102.057426 0.358 104.016525 0.264 105.04493 0.28 107.049171 2.629 108.056953 0.369 109.064865 2.41 112.039383 0.445 121.064903 7.86 128.016586 36.68 128.025543 0.574 128.038528 0.288 130.050018 4.882 133.049927 0.238 137.005936 0.454 138.013626 3.008 139.0215 0.541 142.032196 0.212 144.011642 0.233 146.027313 1.721 148.051941 0.464 149.005936 0.197 149.059982 1.437 153.03714 1.715 158.081726 0.633 166.008789 1.113 170.027588 2.063 173.526764 0.221 181.032196 0.22 190.053726 0.36 END IONS BEGIN IONS TITLE=CCMSLIB00010144179 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144179 SCANS=14455 42.505882 0.104 54.015591 0.234 54.018837 0.197 74.006248 0.307 77.005806 0.306 100.022156 0.424 102.016708 0.101 102.037445 33.609001 102.053162 0.253 115.039299 0.11 128.016754 37.056 128.038757 0.209 132.066132 0.127 133.049911 0.231 146.027512 0.543 149.060135 3.759 158.081589 0.954 170.027573 38.251999 173.528076 0.164 174.058853 0.526 181.032532 0.716 188.0383 1.279 190.053864 7.46 192.069504 1.529 209.064453 0.256 216.005997 0.248 216.020584 0.729 216.030518 0.629 216.069595 100.0 216.108856 0.491 216.118759 0.724 216.132401 0.268 216.146378 0.116 226.089905 0.14 340.12204 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144180 PEPMASS=340.121 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=MCE-DRUG NAME=Moguisteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144180 SCANS=14456 42.505749 0.243 43.018032 0.288 74.006035 1.381 77.005676 2.041 100.021896 1.824 102.02137 0.595 102.037323 99.559998 102.049988 0.751 102.053146 0.81 102.057655 0.355 105.018402 0.439 115.039162 0.392 121.065216 0.403 123.044151 0.317 128.016617 100.0 128.038956 0.66 128.045197 0.255 129.000656 0.234 132.065811 0.414 133.049927 1.009 138.014511 0.27 146.027313 2.862 149.059982 8.759 149.717484 0.461 153.037155 0.323 158.08139 3.312 164.037704 0.37 170.027344 89.226997 170.061996 0.579 173.524612 0.338 174.058517 0.938 181.032257 2.486 188.038162 2.542 190.053589 17.914 192.06926 1.96 209.063141 0.402 216.020432 0.683 216.030136 0.523 216.069366 96.011002 216.108353 0.467 216.118484 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010144185 PEPMASS=468.322 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=MCE-DRUG NAME=Oxethazaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144185 SCANS=14461 41.026112 0.774 42.033939 3.873 43.017963 1.288 44.04958 49.570999 45.0336 13.616 51.022991 0.416 56.049545 67.029999 58.065201 2.978 63.022926 0.396 65.038605 3.791 72.044418 19.068001 74.060051 86.097 74.062492 0.822 74.064682 0.667 84.044456 0.833 86.060066 27.084 91.054237 10.609 97.076225 0.305 101.07103 1.426 105.070007 0.522 115.086678 4.815 132.065491 0.329 133.101273 2.202 143.081726 0.656 145.083817 0.618 145.090439 0.628 145.097229 100.0 145.104126 0.686 145.10733 0.796 149.704102 0.501 149.711533 0.734 149.715576 1.645 149.717621 0.795 149.725616 0.613 149.733017 0.374 164.143448 0.948 173.092087 0.279 173.519333 0.813 173.522766 1.024 173.525711 1.127 186.124039 1.215 204.134613 12.885 277.191986 5.673 336.229736 2.135 468.322754 1.467 END IONS BEGIN IONS TITLE=CCMSLIB00010144186 PEPMASS=468.322 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=MCE-DRUG NAME=Oxethazaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144186 SCANS=14462 44.049454 2.77 56.049362 6.507 72.044273 5.537 74.059875 55.553001 74.064682 1.272 86.059898 17.086 91.054108 11.377 115.08654 2.746 133.101105 1.546 145.083817 1.179 145.097076 100.0 145.10733 1.518 164.143448 1.808 173.518799 1.551 173.526276 2.08 186.124008 1.3 204.134583 24.572001 277.191986 10.818 336.229736 4.071 468.322754 2.797 END IONS BEGIN IONS TITLE=CCMSLIB00010144187 PEPMASS=468.322 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=MCE-DRUG NAME=Oxethazaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144187 SCANS=14463 44.049454 4.987 56.049362 11.714 72.044273 9.967 74.059891 100.0 74.064682 2.29 86.059898 30.756001 91.054108 20.48 115.08654 4.943 145.083817 2.122 145.097214 73.108002 173.526169 3.388 END IONS BEGIN IONS TITLE=CCMSLIB00010144188 PEPMASS=468.322 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=MCE-DRUG NAME=Oxethazaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144188 SCANS=14464 74.059769 5.825 133.101105 1.546 145.097046 100.0 145.10733 1.518 164.143585 1.808 173.518799 1.551 186.124008 1.3 204.134613 24.572001 277.191925 3.104 END IONS BEGIN IONS TITLE=CCMSLIB00010144189 PEPMASS=468.322 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=MCE-DRUG NAME=Oxethazaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144189 SCANS=14465 145.097 100.0 164.143234 3.098 173.526367 5.55 204.134552 52.660999 277.191986 28.868 336.229736 10.863 468.322754 7.465 END IONS BEGIN IONS TITLE=CCMSLIB00010144198 PEPMASS=270.185 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=MCE-DRUG NAME=orphenadrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144198 SCANS=14474 40.259781 0.012 40.511265 0.012 40.763695 0.029 41.01553 0.028 41.141327 0.011 41.267628 0.213 41.393337 0.027 41.518116 0.093 41.519821 0.129 43.336601 0.025 44.519367 0.016 44.771564 0.016 45.27383 0.239 45.276024 0.304 46.995045 0.05 50.015202 0.064 51.023064 0.17 51.939983 0.038 52.031013 0.012 53.038666 0.648 61.00742 0.021 61.010632 0.158 62.015198 0.096 62.01844 0.27 63.023006 1.546 63.026279 0.072 63.997807 0.012 64.014259 0.017 64.030838 0.016 65.038651 0.279 67.934845 0.017 74.015175 0.212 75.023003 0.133 76.030807 0.174 77.038712 1.003 78.046455 0.095 79.021126 0.05 79.054321 0.255 85.007408 0.037 86.015198 0.359 87.02301 1.612 87.025749 0.021 88.030823 0.286 88.075699 0.127 89.038666 1.125 90.046555 0.012 91.054344 0.637 95.049278 2.586 98.015198 0.352 99.023026 0.169 100.030807 0.109 102.046486 0.291 103.054321 2.245 103.057434 0.022 104.062225 0.157 105.044907 0.279 109.00753 0.017 110.015228 0.622 111.020821 0.013 111.023048 1.171 111.025177 0.015 112.030846 0.12 113.038696 0.743 114.046555 0.04 115.045013 0.027 115.048248 0.023 115.050339 0.067 115.054367 7.917 115.05648 0.035 115.058792 0.071 116.06221 0.222 118.0653 0.017 119.04911 0.012 122.015205 0.261 123.023026 0.128 124.030853 0.081 125.038666 0.096 126.046509 0.426 127.054512 0.04 128.062241 0.275 129.070038 0.167 134.015259 0.146 135.023102 0.247 136.030914 0.163 137.038757 0.669 138.046585 0.125 139.047989 0.026 139.054398 4.259 139.057022 0.031 139.060623 0.033 140.062225 0.071 141.063614 0.05 141.070084 7.987 141.07251 0.107 141.07663 0.058 141.080124 0.096 141.08963 0.039 141.095886 0.045 142.078247 0.072 143.049484 0.013 145.065048 0.112 147.964493 0.022 148.030823 0.013 149.038712 0.143 149.710831 0.014 149.712509 0.022 149.715454 0.043 149.718002 0.048 150.046539 1.928 150.049225 0.034 150.053757 0.018 151.054367 0.324 152.06221 1.929 152.065186 0.013 153.070099 3.724 154.078094 0.032 155.060669 0.044 155.085846 0.035 161.030899 0.029 161.038788 4.628 161.046722 0.036 162.039261 0.032 162.046631 4.717 162.054596 0.037 162.953949 0.029 163.044189 0.02 163.046371 0.066 163.054474 9.102 163.062454 0.071 163.064804 0.028 163.959732 0.073 164.051865 0.021 164.054352 0.075 164.059235 0.056 164.062347 10.4 164.070419 0.058 164.072845 0.027 164.075134 0.019 164.940018 0.013 164.995087 0.011 164.999405 0.012 165.012024 0.021 165.020126 0.019 165.028183 0.06 165.033524 0.026 165.037399 0.179 165.041473 0.017 165.044174 0.115 165.046844 0.043 165.049805 0.045 165.052353 0.058 165.054688 0.07 165.057144 0.109 165.059433 0.211 165.062012 0.539 165.070068 70.656998 165.072922 1.082 165.078033 0.589 165.080612 0.245 165.08313 0.11 165.085327 0.081 165.087631 0.04 165.090485 0.051 165.0923 0.018 165.093719 0.025 165.0961 0.212 165.098831 0.015 165.100861 0.019 165.103134 0.231 165.109131 0.021 165.112396 0.074 165.121658 0.043 165.129349 0.015 165.974182 0.026 166.041565 0.02 166.044525 0.271 166.048752 0.017 166.051193 0.014 166.053345 0.03 166.056366 0.024 166.060394 0.021 166.062561 0.033 166.064865 0.053 166.067184 0.108 166.069748 0.286 166.07373 0.02 166.077911 51.459999 166.080902 0.046 166.085999 0.3 166.088577 0.124 166.090973 0.065 166.093155 0.043 166.096481 0.025 166.100525 0.016 166.103653 0.305 166.111176 0.35 166.120758 0.133 166.129959 0.084 166.139175 0.05 166.148499 0.038 167.049332 0.013 168.057281 0.812 169.065048 0.283 173.038742 0.013 173.522079 0.02 173.524307 0.029 173.52623 0.016 174.046692 0.323 175.054489 0.086 176.053055 0.017 176.057632 0.015 176.062286 2.046 176.071228 0.013 177.07016 0.712 178.06601 0.022 178.069275 0.049 178.078033 6.714 178.087234 0.05 178.089813 0.015 178.092651 0.016 179.060776 0.025 179.073639 0.021 179.076569 0.055 179.085922 8.329 179.09288 0.022 179.095108 0.044 179.097916 0.013 179.122757 0.045 179.955139 0.033 180.093872 0.697 180.952316 0.013 180.999588 0.035 181.011108 0.032 181.020386 0.071 181.042252 0.087 181.046799 0.012 181.052689 0.256 181.063828 0.722 181.068024 0.013 181.07135 0.672 181.075562 0.033 181.078583 0.031 181.08371 0.065 181.086655 0.047 181.089142 0.199 181.09201 0.421 181.101395 100.0 181.108856 0.382 181.111023 0.399 181.116379 0.117 181.118607 0.026 181.121796 0.06 181.124435 0.013 181.131454 0.578 181.13913 0.758 181.142395 0.026 181.149963 0.276 181.153687 0.012 181.160446 0.15 181.171234 0.102 181.181213 0.052 181.192886 0.051 182.105148 0.027 183.081055 0.316 191.955017 0.155 193.076981 0.081 209.96553 0.177 270.186981 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010144199 PEPMASS=270.185 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=MCE-DRUG NAME=orphenadrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144199 SCANS=14475 41.266232 0.049 41.268436 0.072 41.518116 0.093 41.520367 0.129 45.27383 0.239 45.276386 0.304 46.995026 0.05 51.939968 0.038 53.038536 0.2 61.010605 0.158 62.018414 0.27 63.026264 0.072 77.039238 0.068 79.021095 0.05 79.054192 0.059 88.075699 0.127 91.054428 0.056 95.049095 0.332 102.04644 0.03 103.05423 1.667 105.045052 0.041 115.045013 0.027 115.054428 1.228 116.06208 0.108 128.063187 0.044 129.069901 0.069 139.055099 0.067 141.070038 5.608 141.080124 0.096 141.08963 0.039 141.095886 0.045 142.078781 0.031 149.718903 0.048 152.062302 0.761 153.070068 3.724 162.953949 0.029 163.055435 0.074 163.960007 0.05 164.063202 0.135 165.027832 0.06 165.037445 0.179 165.044113 0.115 165.070343 29.343 165.096344 0.212 165.102982 0.231 165.112579 0.074 165.121384 0.043 165.973557 0.026 166.04454 0.271 166.077942 51.459999 166.103607 0.305 166.111176 0.35 166.120758 0.133 166.129959 0.084 166.139175 0.05 166.148499 0.038 177.071426 0.035 178.078323 1.587 179.086136 5.886 179.122757 0.045 179.955139 0.033 180.093948 0.697 180.999588 0.035 181.011108 0.032 181.020386 0.071 181.042252 0.087 181.052689 0.256 181.063843 0.722 181.07135 0.672 181.101395 100.0 181.131424 0.578 181.13913 0.758 181.149963 0.276 181.160446 0.15 181.171234 0.102 181.181213 0.052 181.192886 0.051 182.105499 0.027 183.081192 0.316 191.955093 0.155 193.076981 0.081 209.965576 0.177 270.186981 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010144200 PEPMASS=270.185 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=MCE-DRUG NAME=orphenadrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144200 SCANS=14476 41.266232 0.096 41.268436 0.14 41.518116 0.181 41.520367 0.251 46.995026 0.097 51.939968 0.074 53.038536 0.388 61.010605 0.308 62.01841 0.525 63.026329 0.066 77.038567 0.131 79.021095 0.098 79.054192 0.114 88.075592 0.057 91.054428 0.109 95.049095 0.645 102.04644 0.058 103.054207 3.24 105.045052 0.079 115.045013 0.053 115.054298 2.386 116.06208 0.21 128.062073 0.067 129.069901 0.133 139.055099 0.13 141.070038 10.898 141.080124 0.186 141.08963 0.076 141.095886 0.088 142.078781 0.06 152.062271 1.479 153.070068 7.237 163.055435 0.143 163.959854 0.064 164.063202 0.262 165.027832 0.117 165.037445 0.348 165.044113 0.223 165.070312 57.021 165.096344 0.412 165.102982 0.45 165.112579 0.144 165.121384 0.083 166.04454 0.527 166.077927 100.0 166.103607 0.592 166.111176 0.68 166.120758 0.259 166.129959 0.163 166.139175 0.098 166.148499 0.074 177.071426 0.067 178.078278 3.085 179.086105 11.437 179.122757 0.087 180.094009 1.355 181.101761 15.192 181.131744 0.091 181.139053 0.125 183.081055 0.614 193.076981 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010144201 PEPMASS=270.185 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=MCE-DRUG NAME=orphenadrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144201 SCANS=14477 45.273865 0.239 45.276451 0.266 62.018467 0.048 63.026432 0.031 77.040108 0.044 88.075783 0.127 115.055992 0.052 128.063721 0.04 141.069733 0.032 153.070053 0.082 163.960541 0.026 165.071503 0.342 166.078384 0.79 178.078537 0.089 179.086746 0.186 180.093475 0.06 181.011108 0.032 181.042252 0.087 181.052521 0.256 181.064011 0.722 181.071503 0.672 181.101471 100.0 181.131607 0.474 181.139282 0.758 181.149658 0.229 181.160904 0.149 181.171097 0.073 181.181213 0.052 182.105331 0.024 191.9552 0.155 209.965591 0.177 270.186981 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010144202 PEPMASS=270.185 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=MCE-DRUG NAME=orphenadrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144202 SCANS=14478 45.273792 0.215 45.276329 0.308 62.018406 0.103 63.026161 0.072 77.039505 0.03 88.07563 0.106 103.055305 0.029 115.055702 0.059 128.063553 0.044 141.07019 0.067 149.718903 0.049 152.063309 0.027 153.070084 0.211 162.953949 0.029 163.959824 0.05 165.070969 0.48 165.973557 0.026 166.07811 2.512 178.079132 0.073 179.086304 0.397 179.955139 0.033 180.093613 0.061 180.999588 0.036 181.020386 0.072 181.052917 0.204 181.063675 0.728 181.071152 0.529 181.101288 100.0 181.131256 0.586 181.138977 0.733 181.150223 0.28 181.160004 0.152 181.171326 0.103 181.192886 0.052 182.105652 0.027 183.082672 0.029 191.954834 0.068 209.965546 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010144203 PEPMASS=416.127 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=MCE-DRUG NAME=INCB-057643 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21 INCHI=InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3 INCHIAUX=VZSAMEOETVNDQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144203 SCANS=14479 40.026318 1.0 41.038624 2.755 46.23737 1.351 51.022972 5.17 52.026302 0.865 53.002098 1.38 53.038612 2.272 63.022923 1.643 65.038574 18.613001 66.041924 4.385 67.054199 1.116 69.033127 10.666 74.015076 0.606 77.038551 10.142 78.041908 2.541 78.046379 8.775 79.020683 1.713 79.049736 1.636 79.054199 5.011 80.057541 2.147 87.022934 0.603 89.038521 1.088 91.054214 43.555 92.057556 17.187 93.069855 2.168 94.073174 0.851 95.049118 10.63 96.052467 3.864 98.015091 0.58 102.046387 0.757 103.054222 5.467 104.057549 2.95 104.062042 9.7 105.044678 1.509 105.065384 4.622 107.085091 5.126 108.088524 2.436 115.054253 3.125 116.057602 3.324 117.069855 4.044 118.065155 1.866 118.073257 5.283 119.060478 1.117 119.085434 100.0 119.087708 0.801 120.044373 0.668 120.088753 56.054001 120.091331 1.153 126.04644 1.837 135.080093 4.031 136.083191 2.446 137.954208 1.734 146.059708 2.876 148.06279 3.112 149.070648 13.412 149.713455 1.398 149.715134 4.121 149.718002 1.432 173.523407 2.262 173.526062 1.103 173.531342 1.294 180.080994 1.773 192.068405 1.493 193.076141 0.642 196.07579 0.775 206.084122 1.236 207.092255 1.113 208.076019 0.981 209.071182 1.52 220.063507 0.788 221.071503 0.622 222.079315 0.844 224.094269 2.294 225.06572 3.926 226.086517 1.613 234.079117 1.027 235.086853 2.432 236.05809 6.923 236.071365 0.853 236.082047 0.599 237.066116 3.864 237.102768 2.045 238.07399 0.566 239.081772 1.598 240.08873 1.469 240.113724 2.644 250.0737 0.56 250.097672 1.309 251.081573 1.3 252.08815 3.623 253.084137 1.27 253.097321 0.732 263.081238 2.77 265.097198 2.557 266.128479 1.421 267.1008 3.38 268.108337 6.862 271.084442 1.838 278.092896 1.247 279.101562 1.681 279.106079 1.612 281.092346 1.027 284.103241 3.105 288.056824 4.773 289.065002 1.304 291.076752 2.583 294.124054 6.069 306.087677 0.598 307.095947 1.52 308.13916 1.215 309.087128 5.802 309.148193 1.834 316.051544 4.768 318.066559 1.702 319.075104 1.603 320.139618 2.982 322.118896 17.454 332.069946 3.417 336.134094 4.096 337.142181 21.528 340.128815 0.665 343.128204 1.708 346.085602 13.091 347.093445 16.596001 369.131927 2.79 416.127747 81.021004 END IONS BEGIN IONS TITLE=CCMSLIB00010144204 PEPMASS=416.127 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=MCE-DRUG NAME=INCB-057643 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21 INCHI=InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3 INCHIAUX=VZSAMEOETVNDQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144204 SCANS=14480 41.038517 1.648 46.23737 1.667 53.002098 1.703 69.033127 13.165 79.020683 2.115 91.05381 7.142 92.05719 3.226 107.085091 6.327 108.088524 3.006 117.069656 2.192 119.08506 78.463997 120.088455 44.980999 135.080093 4.976 136.083191 3.019 137.954208 2.14 146.059525 3.549 148.062714 3.841 149.070648 16.554001 149.713806 2.094 173.523666 2.791 173.531342 1.597 209.071182 1.876 224.094269 2.831 225.06572 4.845 226.086517 1.991 235.086685 1.594 236.05809 8.544 237.066116 4.769 237.102875 1.634 239.081772 1.972 240.08873 1.814 240.113724 3.264 251.081573 1.605 252.08815 4.472 253.084137 1.567 263.080933 3.419 265.096954 3.156 266.128204 1.753 267.1008 4.172 268.108337 8.469 271.084442 2.268 279.101959 2.075 279.106079 1.99 284.103241 3.833 288.056824 5.891 289.065002 1.609 291.076691 3.188 294.123993 7.491 308.13916 1.5 309.087128 7.161 309.148193 2.263 316.051544 5.884 318.066559 2.1 319.075104 1.978 320.139618 3.681 322.118835 21.542 332.069946 4.217 336.133972 4.336 337.142181 26.570999 343.128204 2.108 346.085602 13.705 347.093475 19.212999 369.131927 3.444 416.127747 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144205 PEPMASS=416.127 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=MCE-DRUG NAME=INCB-057643 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21 INCHI=InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3 INCHIAUX=VZSAMEOETVNDQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144205 SCANS=14481 41.038517 2.942 53.002098 3.04 69.033127 23.502001 79.020683 3.776 91.05381 12.75 92.05719 5.759 107.085091 11.295 108.088524 5.367 117.069656 3.913 119.085098 100.0 120.088501 60.93 137.954208 3.821 146.059525 6.337 148.062714 6.857 149.070648 29.552999 173.523666 4.983 209.071182 3.349 224.094269 5.055 225.06572 8.65 226.086517 3.554 235.086685 2.846 236.05809 15.254 237.066116 8.514 237.102875 2.916 239.081772 3.521 240.08873 3.238 240.113724 5.827 251.081573 2.864 252.08815 7.983 253.084137 2.798 263.080933 6.104 265.096954 5.635 266.128204 3.13 267.1008 7.448 268.108337 15.119 271.084442 4.05 279.101959 3.704 279.106079 3.552 284.103241 6.843 288.056824 10.518 289.065002 2.873 291.076691 5.691 294.123993 13.373 308.13916 2.678 309.087128 12.785 309.148193 4.041 316.051544 10.505 318.066559 3.75 319.075104 3.532 320.139618 6.571 322.118835 38.458 332.069946 7.529 336.133972 7.742 337.142181 47.437 346.085602 24.466999 347.093475 34.300999 369.131927 6.148 416.126556 6.341 END IONS BEGIN IONS TITLE=CCMSLIB00010144206 PEPMASS=416.127 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=MCE-DRUG NAME=INCB-057643 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21 INCHI=InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3 INCHIAUX=VZSAMEOETVNDQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144206 SCANS=14482 46.23737 1.667 119.08503 78.463997 120.088417 44.980999 135.080093 4.976 136.083191 3.019 149.713806 2.094 173.531342 1.597 343.128204 2.108 416.127777 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144207 PEPMASS=416.127 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=MCE-DRUG NAME=INCB-057643 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21 INCHI=InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3 INCHIAUX=VZSAMEOETVNDQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144207 SCANS=14483 53.002075 2.736 69.03315 23.502001 79.020683 3.776 91.053864 12.75 92.057297 5.189 107.085022 9.895 108.088402 5.367 117.069534 3.913 119.085136 100.0 120.088531 60.93 137.954208 3.821 146.059586 6.337 148.062805 6.857 149.070724 28.695999 173.523895 4.983 224.094666 5.055 225.065933 8.65 226.085815 3.554 236.058304 14.016 237.06601 7.669 237.103317 2.916 240.113464 5.827 251.081573 2.864 252.088608 7.629 253.084137 2.798 263.080719 6.104 265.096985 5.635 267.100861 7.448 268.108337 15.117 271.084595 4.05 279.106079 3.552 284.103424 6.843 288.057037 10.518 289.065002 2.873 291.076904 5.691 294.123932 13.373 308.13916 2.678 309.08728 11.006 309.148529 4.041 316.051544 10.505 318.066406 3.75 319.075348 3.31 320.140137 6.571 322.119019 36.113998 332.069916 7.529 336.134216 6.893 337.142303 47.437 346.085876 21.370001 347.093689 33.451 369.131866 4.337 416.125977 4.525 END IONS BEGIN IONS TITLE=CCMSLIB00010144210 PEPMASS=451.18 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=MCE-DRUG NAME=Mitapivat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(NS(=O)(=O)c2cccc3c2nccc3)cc1)N1CCN(CC2CC2)CC1 INCHI=InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 INCHIAUX=XAYGBKHKBBXDAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144210 SCANS=14486 41.038666 0.144 42.033928 0.122 51.022991 0.597 53.038624 0.266 55.054226 0.48 60.986485 0.23 61.010593 0.698 64.030762 0.201 68.049484 0.171 75.022942 1.689 77.038574 3.162 78.997009 0.485 79.02095 0.216 80.049492 0.143 81.069893 0.096 82.065254 0.206 87.091614 0.13 89.038574 0.117 90.033867 0.115 91.041664 3.032 91.054253 2.267 92.025658 0.56 92.049454 0.146 95.049149 3.746 95.072906 0.317 97.007599 0.379 98.09613 0.283 99.091621 0.089 101.038589 1.921 102.033829 0.5 104.049507 0.142 105.044746 0.521 107.036575 0.106 108.080727 0.636 109.052223 0.382 110.005936 0.203 110.096336 1.523 116.049461 0.247 119.036621 4.109 119.049171 4.212 120.044304 1.275 121.028511 0.383 122.09655 0.204 123.104019 0.487 127.041656 0.29 128.040665 0.12 128.043884 0.602 128.0495 100.0 128.05162 1.03 128.054474 0.756 128.056778 0.332 128.059753 0.102 129.044754 3.44 129.057358 2.128 130.040009 0.809 134.060135 1.335 135.03154 0.141 139.000443 0.293 139.123093 0.191 141.138535 1.07 141.987564 0.135 144.04451 1.011 146.053299 0.178 146.060104 28.222 146.066895 0.151 148.021545 0.853 149.703964 0.127 149.712967 0.202 149.715637 0.504 149.717987 0.215 149.727081 0.127 156.05571 1.143 157.010986 1.924 162.046341 0.116 163.054276 0.444 164.049438 0.13 164.062042 0.137 165.069946 0.262 165.996033 0.137 167.073456 0.157 173.520523 0.306 173.523651 0.317 173.532303 0.194 174.024887 0.196 176.016907 0.654 181.101334 0.167 181.990906 0.219 188.049652 0.096 189.057175 0.139 190.065292 0.525 191.073105 0.876 192.001221 0.164 192.011581 28.858 192.080872 0.495 194.02739 1.639 202.065475 0.221 203.073166 0.128 207.027023 0.665 209.005707 0.415 209.998535 0.197 210.022446 9.721 217.076752 0.172 218.084366 1.226 219.092163 3.198 223.021286 0.199 247.087311 0.293 251.016449 0.472 283.025208 0.33 311.027496 0.137 311.031799 0.125 311.048767 36.693001 311.069855 0.172 311.132446 0.228 313.016876 0.28 451.180237 1.982 END IONS BEGIN IONS TITLE=CCMSLIB00010144211 PEPMASS=451.18 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=MCE-DRUG NAME=Mitapivat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(NS(=O)(=O)c2cccc3c2nccc3)cc1)N1CCN(CC2CC2)CC1 INCHI=InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 INCHIAUX=XAYGBKHKBBXDAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144211 SCANS=14487 55.054138 1.045 61.010525 1.901 79.02095 0.589 82.065399 0.56 95.072906 0.863 98.09613 0.771 108.080666 1.524 110.096245 4.15 119.036545 5.035 120.044182 3.474 122.096725 0.544 123.103935 1.328 128.049454 38.462002 129.057388 1.749 134.060623 0.494 139.000458 0.797 139.123093 0.521 141.138336 1.524 144.044479 1.78 146.060089 76.913002 156.055771 1.878 157.010956 5.244 173.520462 0.833 173.532303 0.53 176.017487 0.499 181.101334 0.455 181.991028 0.598 192.011658 37.995998 192.080688 1.038 194.027557 3.619 207.027023 1.813 209.005707 1.131 209.998535 0.537 210.022537 26.493 218.084564 1.754 219.092346 6.319 223.021286 0.542 247.087524 0.798 251.016449 1.287 283.025208 0.898 311.048828 100.0 311.132446 0.621 313.016876 0.762 451.180237 5.402 END IONS BEGIN IONS TITLE=CCMSLIB00010144212 PEPMASS=451.18 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=MCE-DRUG NAME=Mitapivat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(NS(=O)(=O)c2cccc3c2nccc3)cc1)N1CCN(CC2CC2)CC1 INCHI=InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 INCHIAUX=XAYGBKHKBBXDAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144212 SCANS=14488 55.054138 1.359 61.010525 2.472 79.02095 0.766 82.065399 0.728 95.072906 1.123 108.080666 1.981 110.096382 5.396 119.036545 6.547 120.044312 4.517 122.096725 0.708 123.104233 0.801 128.049454 50.007999 129.057388 2.274 134.060623 0.642 139.000458 1.037 141.138733 0.973 144.044479 2.314 146.060089 100.0 156.055771 2.442 157.011078 6.818 173.531342 0.643 176.017487 0.648 181.991028 0.778 192.011673 49.402 192.080688 1.349 194.027557 4.705 207.027115 2.358 209.998535 0.698 210.022537 34.445 218.084564 2.28 219.092346 8.216 247.087524 1.037 311.049835 23.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010144213 PEPMASS=451.18 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=MCE-DRUG NAME=Mitapivat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(NS(=O)(=O)c2cccc3c2nccc3)cc1)N1CCN(CC2CC2)CC1 INCHI=InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 INCHIAUX=XAYGBKHKBBXDAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144213 SCANS=14489 98.09613 0.771 110.09597 2.105 120.043785 1.16 123.103767 1.328 139.123093 0.521 141.138336 1.524 157.01062 1.99 173.520462 0.833 181.101334 0.455 192.011139 0.829 207.026672 0.464 209.005707 1.131 210.022415 0.852 223.021286 0.542 251.016327 1.287 283.025177 0.898 311.048706 100.0 311.132446 0.621 313.017395 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010144214 PEPMASS=451.18 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=MCE-DRUG NAME=Mitapivat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(NS(=O)(=O)c2cccc3c2nccc3)cc1)N1CCN(CC2CC2)CC1 INCHI=InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 INCHIAUX=XAYGBKHKBBXDAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144214 SCANS=14490 123.104019 0.762 141.138123 2.008 173.533203 0.727 251.016739 0.782 283.025269 1.036 311.048767 100.0 313.016541 1.046 451.180237 7.412 END IONS BEGIN IONS TITLE=CCMSLIB00010144215 PEPMASS=245.088 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=MCE-DRUG NAME=5-azacytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 INCHIAUX=NMUSYJAQQFHJEW-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144215 SCANS=14491 43.017723 0.378 43.029148 38.742001 43.983829 0.399 44.013176 1.301 44.991623 0.26 45.033436 0.228 45.044773 13.092 45.987251 0.183 46.995113 0.128 55.01767 0.648 57.033344 0.727 60.95771 0.291 60.986511 6.922 61.010647 8.935 61.994324 0.28 62.018456 0.176 63.997757 0.339 68.02433 0.398 69.008308 25.51 69.010536 0.275 69.033211 0.511 70.039986 0.324 71.012634 0.271 71.023933 3.646 73.028381 0.188 78.997055 6.995 78.999168 0.131 79.021194 2.083 86.034828 15.086 86.037918 0.094 88.907921 1.199 88.952545 0.449 90.979332 0.089 97.007607 3.683 97.028236 0.326 102.013092 0.092 106.992004 0.286 113.038467 0.154 113.041176 0.505 113.045776 100.0 113.049538 0.871 113.053032 0.676 113.055847 0.156 113.059822 0.524 113.064224 0.444 123.005547 1.042 123.97699 0.506 139.000488 5.319 141.01619 1.094 141.987595 0.909 149.715729 0.293 151.89856 0.417 151.972 0.386 152.951508 0.104 157.011078 9.68 166.922028 0.8 166.967819 0.194 166.995529 7.899 169.909286 0.191 169.98262 0.099 173.52449 0.197 184.932968 0.486 185.006271 6.026 245.088867 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010144216 PEPMASS=245.088 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=MCE-DRUG NAME=5-azacytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 INCHIAUX=NMUSYJAQQFHJEW-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144216 SCANS=14492 43.017723 0.676 43.029003 5.245 45.033436 0.408 45.044628 5.747 55.01767 1.159 57.033344 1.302 61.010468 5.55 62.01836 0.315 69.008133 6.878 69.033211 0.915 71.012634 0.486 71.023773 3.255 73.028381 0.337 78.996849 0.894 79.021004 1.188 86.034676 13.949 88.907539 0.325 88.952271 0.334 97.007439 2.959 97.028236 0.583 113.045654 100.0 113.053604 1.211 113.060066 0.938 113.064224 0.795 139.000427 1.42 141.016312 0.662 141.987579 0.593 151.898987 0.36 157.011124 6.08 166.921906 0.7 166.968658 0.348 166.99559 12.624 169.909531 0.341 184.933121 0.871 185.006287 10.79 245.088867 2.042 END IONS BEGIN IONS TITLE=CCMSLIB00010144217 PEPMASS=245.088 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=MCE-DRUG NAME=5-azacytidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 INCHIAUX=NMUSYJAQQFHJEW-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144217 SCANS=14493 43.017723 1.621 43.029003 12.576 45.033436 0.979 45.044621 13.779 55.01767 2.78 57.033344 3.123 61.010468 13.307 62.01836 0.755 69.008133 16.492001 69.033211 2.193 71.012634 1.165 71.023773 7.805 73.028381 0.808 78.996849 2.144 79.021004 2.849 86.034676 33.448002 88.907539 0.78 88.952271 0.801 97.007439 7.095 97.028198 1.268 113.04567 100.0 113.053528 1.149 139.000427 3.406 141.016312 1.587 141.987579 1.423 151.898987 0.862 157.011139 14.58 169.909531 0.817 END IONS BEGIN IONS TITLE=CCMSLIB00010144218 PEPMASS=245.088 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=MCE-DRUG NAME=5-azacytidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 INCHIAUX=NMUSYJAQQFHJEW-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144218 SCANS=14494 86.034599 0.575 97.028297 0.583 113.045639 100.0 113.053558 1.211 113.060066 0.938 113.063957 0.747 157.01091 0.574 166.921906 0.7 166.968658 0.348 166.99556 12.624 184.932922 0.582 185.006226 5.761 245.088791 2.042 END IONS BEGIN IONS TITLE=CCMSLIB00010144219 PEPMASS=245.088 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=MCE-DRUG NAME=5-azacytidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 INCHIAUX=NMUSYJAQQFHJEW-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144219 SCANS=14495 45.044731 0.409 86.034683 1.362 97.028206 0.601 113.04567 100.0 113.053688 1.201 113.064468 0.843 157.011139 1.408 166.995651 7.122 184.933243 0.922 185.006317 11.428 245.08902 1.118 END IONS BEGIN IONS TITLE=CCMSLIB00010144220 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144220 SCANS=14496 40.018303 0.054 41.026085 0.664 41.03867 0.936 42.033932 0.264 44.027184 0.224 44.049541 2.464 45.033585 2.542 50.015179 0.267 51.022999 1.842 52.018265 0.074 53.038651 0.355 54.033901 0.212 55.017906 0.107 56.049484 24.981001 56.051823 0.137 56.054333 0.316 57.033596 0.1 57.057346 3.437 58.041393 0.095 58.065105 0.233 60.044491 0.085 62.015137 0.299 63.022961 2.0 65.038597 19.410999 65.040794 0.15 68.049515 0.317 70.028755 2.429 70.065109 0.057 72.04435 2.222 74.015121 0.06 74.059814 0.443 75.022949 0.145 76.030754 0.116 77.038597 1.96 78.046402 0.198 79.021065 0.413 79.054253 0.69 84.044418 1.126 85.052208 24.645 85.05471 0.424 85.057777 0.163 85.061165 0.142 89.038605 0.683 90.046463 0.363 91.049408 0.129 91.054237 61.84 91.056969 0.973 91.059952 0.328 91.064407 0.368 91.067436 0.227 95.049179 4.087 98.060059 1.608 102.046455 0.366 103.054268 5.557 104.04953 0.224 105.044785 0.58 105.069908 2.42 115.054298 2.754 115.056793 0.056 116.0495 0.071 116.062119 0.767 117.057388 1.411 117.069923 1.873 118.065323 0.065 119.072998 0.06 119.085617 0.139 120.080879 0.13 126.046471 0.212 127.054268 0.085 128.049515 0.128 128.062149 0.538 129.069962 0.862 130.065201 16.950001 130.067551 0.149 130.070892 0.132 130.077774 0.109 131.049255 0.1 131.073044 9.584 131.07547 0.068 131.085587 2.587 132.080887 2.518 133.064911 0.661 133.088562 0.059 140.049469 0.084 141.057602 0.055 141.070007 0.21 142.065216 0.272 143.073059 1.481 144.080963 0.189 145.064911 0.072 145.088837 0.07 146.096466 0.397 148.112228 0.161 149.713593 0.079 149.715775 0.188 149.717804 0.073 156.080948 0.2 157.08876 0.27 158.096542 8.886 173.523636 0.135 173.525909 0.152 174.091751 3.162 175.099731 0.053 176.070694 0.384 176.075638 0.056 176.090469 0.106 176.095596 0.274 176.098251 0.679 176.107285 100.0 176.111893 0.064 176.116394 0.622 176.118988 0.164 176.121521 0.162 176.143707 0.42 176.154236 0.207 314.176758 0.667 END IONS BEGIN IONS TITLE=CCMSLIB00010144221 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144221 SCANS=14497 41.025986 0.262 44.027679 0.259 44.049397 1.405 45.033409 0.27 56.049377 23.106001 56.054333 0.489 57.057198 1.24 58.064991 0.343 65.038429 0.357 70.028595 0.729 72.044189 1.809 74.059814 0.684 79.021065 0.638 79.054115 0.226 84.044266 0.553 85.052048 15.824 85.057777 0.252 85.061165 0.219 91.054092 38.808998 91.060043 0.506 91.064407 0.568 91.067436 0.35 98.059891 1.124 103.054085 0.466 105.069778 1.791 115.05423 0.769 117.057281 0.245 117.069771 1.075 129.069977 0.537 130.06517 2.244 131.072922 1.753 131.085403 0.531 132.08075 0.67 133.064713 0.338 143.073013 0.208 146.096222 0.291 158.096573 1.724 173.525711 0.235 174.091919 0.75 176.070694 0.592 176.107285 100.0 176.143707 0.649 176.154236 0.319 314.176758 1.031 END IONS BEGIN IONS TITLE=CCMSLIB00010144222 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144222 SCANS=14498 41.025986 0.675 44.049454 3.232 45.033409 0.696 56.049381 59.537998 56.054333 1.26 57.057198 3.196 58.064972 0.884 65.038429 0.921 70.028595 1.88 72.044235 4.661 79.021004 0.742 79.054115 0.582 84.044327 1.426 85.052055 40.772999 85.057777 0.65 85.061165 0.565 91.054092 100.0 91.060043 1.304 91.064407 1.464 91.067436 0.903 98.059929 2.895 103.054085 1.2 105.069809 4.614 115.05423 1.982 117.057281 0.63 117.069847 2.77 129.069977 1.383 130.06517 5.781 131.072906 4.518 131.085312 0.549 132.080856 1.728 133.064911 0.871 143.073013 0.536 146.096222 0.749 158.096695 1.078 173.526657 0.596 174.091797 1.657 176.107407 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010144223 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144223 SCANS=14499 44.027737 0.259 44.049374 0.941 56.0494 0.68 72.044159 0.686 74.059807 0.684 79.021072 0.638 84.04425 0.167 85.052055 1.061 91.054153 2.15 98.059731 0.377 117.069748 0.423 131.072906 0.822 131.085419 0.304 132.080536 0.285 158.096558 0.822 173.524612 0.209 174.092102 0.385 176.070709 0.592 176.1073 100.0 176.143814 0.649 176.154175 0.319 314.176758 1.031 END IONS BEGIN IONS TITLE=CCMSLIB00010144224 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144224 SCANS=14500 44.027599 0.224 44.049366 1.637 56.049328 2.093 58.065022 0.253 72.044128 1.154 74.059822 0.619 79.021088 0.647 84.044205 0.614 85.051987 3.148 91.05407 5.505 98.059898 0.897 105.069595 0.274 117.069679 0.853 131.072937 1.944 131.085449 0.619 132.08075 0.775 133.064514 0.371 158.096558 2.009 173.525772 0.274 174.091919 0.874 176.070663 0.604 176.107254 100.0 176.143555 0.563 176.154312 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010144225 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144225 SCANS=14501 41.025986 0.675 44.049458 3.232 45.033409 0.696 56.049385 59.537998 56.052563 1.107 56.054333 1.26 57.057198 3.196 58.064972 0.884 65.038429 0.921 70.028618 1.88 72.044243 4.661 79.021004 0.742 79.054115 0.582 84.044327 1.426 85.052063 40.772999 85.057777 0.65 85.061165 0.565 91.0541 100.0 91.060043 1.304 91.064407 1.464 91.067436 0.903 98.059914 2.895 103.054085 1.2 105.069809 4.614 115.054306 1.982 117.057281 0.63 117.069839 2.77 129.069977 1.383 130.06517 5.781 131.072937 4.518 131.085312 0.549 132.080841 1.728 133.064911 0.871 143.073013 0.536 146.096222 0.749 158.096695 1.078 173.526657 0.596 174.091766 1.657 176.107407 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010144226 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144226 SCANS=14502 44.027737 0.259 44.049374 0.941 56.049358 0.68 72.044159 0.686 74.059776 0.684 79.021072 0.638 84.04425 0.167 85.052055 1.061 91.054161 2.15 98.059731 0.377 117.069748 0.423 131.072952 0.822 131.085419 0.304 132.080536 0.285 158.096481 0.822 174.092102 0.385 176.070709 0.592 176.10733 100.0 176.143814 0.649 176.154175 0.319 314.176819 1.031 END IONS BEGIN IONS TITLE=CCMSLIB00010144227 PEPMASS=314.175 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=MCE-DRUG NAME=Reboxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 INCHIAUX=CBQGYUDMJHNJBX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144227 SCANS=14503 44.027599 0.224 44.049362 1.637 56.049324 2.093 58.065022 0.253 72.044128 1.154 74.059807 0.619 79.021088 0.647 84.044205 0.614 85.051987 3.148 91.054062 5.505 98.059845 0.897 105.069595 0.274 117.069679 0.853 131.072906 1.944 131.085449 0.619 132.08075 0.775 133.064514 0.371 158.096512 2.009 174.091919 0.874 176.070663 0.604 176.107254 100.0 176.143555 0.563 176.154312 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010144228 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144228 SCANS=14504 173.516312 46.706001 173.531509 40.293999 174.091644 100.0 176.107559 53.615002 192.101761 31.625999 END IONS BEGIN IONS TITLE=CCMSLIB00010144230 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BERBAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144230 SCANS=14506 173.531509 75.153999 176.107559 100.0 192.101761 58.987999 END IONS BEGIN IONS TITLE=CCMSLIB00010144231 PEPMASS=159.076 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=MCE-DRUG NAME=oxiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CC(O)CC1=O INCHI=InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) INCHIAUX=IHLAQQPQKRMGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144231 SCANS=14507 41.038647 0.71 42.033813 0.352 44.049534 0.775 44.979313 1.552 45.987133 0.823 46.975121 1.181 46.992214 0.059 46.994949 7.956 46.997471 0.254 46.999905 0.067 47.966564 0.045 47.982929 0.838 47.998325 0.089 48.990749 8.383 48.993347 0.22 48.996033 0.062 51.022995 0.041 53.038589 2.906 54.033863 0.04 55.017853 0.17 56.049492 0.224 56.964809 0.062 61.01054 8.832 61.014122 0.238 61.017979 0.067 62.014557 0.098 62.018368 2.774 62.023922 0.05 62.989819 1.633 63.006329 8.336 63.010017 0.183 63.012283 0.196 63.016869 0.067 63.997616 37.219002 64.001396 0.899 64.003647 0.768 64.007759 0.149 64.014084 2.555 64.019806 0.05 64.985611 1.609 64.993889 0.075 64.997017 0.226 65.000999 0.352 65.988815 0.199 65.993393 35.799999 65.99749 0.762 66.001633 2.053 66.006195 0.097 66.008537 0.067 68.049431 0.556 69.48658 0.02 72.044357 0.033 76.932945 0.026 76.998177 0.049 77.996132 0.032 78.491852 0.026 79.010033 0.23 79.014915 0.331 79.021049 100.0 79.026146 2.155 79.02935 1.63 79.03167 0.925 79.034882 0.426 79.037933 0.236 79.040962 0.106 79.044624 0.101 79.489723 0.022 80.020348 0.417 80.024544 1.447 81.010719 0.466 81.016937 99.482002 81.022881 2.678 81.025291 2.458 81.028381 0.999 81.031593 0.443 81.034538 0.222 81.03775 0.131 81.041306 0.098 81.047234 0.045 84.044357 1.687 84.046585 0.024 85.028374 0.097 86.003532 0.065 87.001465 0.069 96.04435 3.026 96.04715 0.049 100.48613 0.044 107.997864 0.12 109.491425 0.151 114.054955 3.198 114.056976 0.025 116.005074 0.074 117.003197 0.141 142.050064 0.815 149.714432 0.055 149.718109 0.025 159.076553 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010144232 PEPMASS=159.076 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=MCE-DRUG NAME=oxiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CC(O)CC1=O INCHI=InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) INCHIAUX=IHLAQQPQKRMGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144232 SCANS=14508 41.038536 0.066 42.033806 0.352 44.049393 0.058 44.979313 1.552 45.987133 0.823 46.975121 1.181 46.992214 0.059 46.994949 7.956 46.997471 0.254 46.999905 0.067 47.966564 0.045 47.982929 0.838 47.998325 0.089 48.990749 8.383 48.993347 0.22 48.996033 0.062 53.038509 0.767 61.01054 8.832 61.014122 0.238 61.017979 0.067 62.014557 0.098 62.018368 2.774 62.023922 0.05 62.989819 1.633 63.006329 8.336 63.010017 0.183 63.012283 0.196 63.016869 0.067 63.997616 37.219002 64.001396 0.899 64.003647 0.768 64.007759 0.149 64.014084 2.555 64.019806 0.05 64.985611 1.609 64.993889 0.075 64.997017 0.226 65.000999 0.352 65.988815 0.199 65.993393 35.799999 65.99749 0.762 66.001633 2.053 66.006195 0.097 66.008537 0.067 68.049377 0.18 76.998123 0.049 79.010033 0.23 79.014915 0.331 79.021049 100.0 79.026146 2.155 79.02935 1.63 79.03167 0.925 79.034882 0.426 79.037933 0.236 79.040962 0.106 79.044624 0.101 80.020348 0.417 80.024544 1.447 81.010719 0.466 81.016937 99.482002 81.022881 2.678 81.025291 2.458 81.028381 0.999 81.031593 0.443 81.034538 0.222 81.03775 0.131 81.041306 0.098 81.047234 0.045 84.044357 0.315 86.003532 0.065 96.044342 0.385 107.997864 0.12 114.055016 2.007 116.005074 0.074 117.003197 0.141 142.050079 0.815 149.713623 0.046 159.076553 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010144233 PEPMASS=159.076 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=MCE-DRUG NAME=oxiracetam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CC(O)CC1=O INCHI=InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) INCHIAUX=IHLAQQPQKRMGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144233 SCANS=14509 41.038536 0.176 42.033806 0.947 44.049393 0.155 44.979313 4.171 45.987133 2.211 46.975121 3.174 46.992214 0.158 46.994946 21.375999 46.997471 0.681 46.998688 0.58 46.999905 0.179 47.966564 0.121 47.982929 2.251 47.998325 0.239 48.990746 22.524 48.993347 0.591 48.994762 0.524 48.996033 0.167 53.038509 2.061 61.010532 23.73 61.014122 0.64 61.016068 0.474 61.017979 0.181 62.014557 0.264 62.018356 7.453 62.023922 0.135 62.989807 4.388 63.006321 22.396 63.010017 0.493 63.012283 0.527 63.016869 0.179 63.997608 100.0 64.001396 2.414 64.003647 2.064 64.005463 0.767 64.007759 0.4 64.014061 6.865 64.019806 0.133 64.985596 4.323 64.993889 0.202 64.997017 0.606 65.000999 0.945 65.988815 0.533 65.993385 96.186996 65.99749 2.047 66.001617 5.516 66.004982 0.226 66.006195 0.26 66.008537 0.179 68.049377 0.484 76.998123 0.132 79.02108 91.551003 79.026169 1.942 79.029396 1.666 79.031746 0.747 79.03495 0.414 79.038017 0.192 80.020279 0.366 80.024567 1.192 81.010712 0.442 81.016876 84.587997 81.025368 4.915 81.031586 0.323 81.034416 0.207 84.044289 0.846 86.003532 0.174 96.044334 1.034 114.055161 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010144234 PEPMASS=159.076 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=MCE-DRUG NAME=oxiracetam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CC(O)CC1=O INCHI=InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) INCHIAUX=IHLAQQPQKRMGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144234 SCANS=14510 46.995159 0.057 48.990868 0.046 61.010563 0.619 62.018494 0.083 62.989929 0.061 63.006359 0.543 63.9977 0.826 64.014343 0.082 64.985931 0.05 65.993484 0.739 66.00177 0.048 79.014908 0.319 79.021042 100.0 79.026138 2.155 79.02932 1.63 79.031662 0.925 79.034866 0.413 79.037949 0.236 79.041046 0.106 79.044922 0.082 80.020348 0.364 80.024529 1.447 81.010696 0.431 81.01693 99.482002 81.022812 2.678 81.025246 2.458 81.028358 0.999 81.031609 0.418 81.034584 0.222 81.037773 0.131 81.041374 0.095 84.044731 0.049 96.044365 0.126 107.997864 0.12 114.054993 1.708 117.003082 0.076 142.050049 0.815 159.076553 0.051 END IONS BEGIN IONS TITLE=CCMSLIB00010144235 PEPMASS=159.076 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=MCE-DRUG NAME=oxiracetam (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CN1CC(O)CC1=O INCHI=InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) INCHIAUX=IHLAQQPQKRMGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144235 SCANS=14511 46.995094 0.103 48.990944 0.063 61.010578 1.645 62.018436 0.222 62.989971 0.099 63.006363 1.336 63.997684 2.203 64.014229 0.207 64.985718 0.114 65.993469 1.954 66.001846 0.104 79.010033 0.235 79.014923 0.339 79.021049 100.0 79.026154 1.999 79.029358 1.577 79.031654 0.932 79.034874 0.436 79.03788 0.185 79.040871 0.108 79.04438 0.103 80.020363 0.426 80.024551 1.402 81.01075 0.477 81.01696 98.306999 81.022949 2.473 81.025276 2.436 81.028404 0.966 81.031578 0.453 81.034538 0.182 81.037727 0.13 81.041237 0.101 81.047234 0.046 84.044395 0.12 96.044334 0.284 114.055031 2.054 116.005074 0.076 117.003258 0.145 142.050125 0.53 149.713623 0.047 END IONS BEGIN IONS TITLE=CCMSLIB00010144236 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144236 SCANS=14512 40.026325 0.613 41.038647 0.207 42.033936 0.14 43.01791 0.409 50.015148 0.675 51.022961 21.219 52.030788 0.122 53.002205 0.141 53.038609 5.841 55.017857 7.268 62.015064 0.296 63.022915 8.002 65.038551 7.167 66.041885 4.229 67.017845 0.123 67.054207 1.645 68.997063 2.076 74.015038 0.457 75.022888 0.914 76.030716 0.393 77.038536 13.015 78.046394 0.575 79.017784 0.208 79.02124 0.252 79.054169 7.005 81.033463 0.98 86.015083 0.133 87.022896 0.781 88.030846 0.119 89.038528 8.752 91.054169 5.733 93.069794 0.331 95.049103 32.873001 95.052078 0.501 96.05249 0.165 98.015083 0.332 99.022873 0.136 100.030785 0.128 102.046371 0.313 103.054131 1.088 105.033455 1.82 105.044693 4.944 105.069824 3.702 107.043617 0.339 107.049088 100.0 107.051834 1.231 107.056007 1.032 107.062195 0.835 107.065933 0.579 108.052498 0.598 110.015114 0.157 111.022896 0.409 111.043892 1.018 112.047363 1.065 113.038521 0.271 114.046471 0.212 115.054184 44.192001 115.057518 0.537 116.062027 0.712 117.069824 4.706 119.049026 0.411 121.028381 4.269 121.039345 0.614 121.06485 0.91 122.015099 0.304 122.021873 0.174 122.031776 7.572 122.042908 0.959 123.022903 0.161 123.044029 21.438 123.049202 0.203 124.04747 0.503 126.046356 2.073 127.054176 2.073 128.062042 0.162 129.044586 0.175 131.049088 1.032 132.056931 0.203 133.064789 1.679 134.03627 0.5 135.02298 0.216 135.04007 0.494 136.075836 0.275 137.038513 0.201 137.059814 0.567 139.05423 0.591 143.049133 11.171 144.056931 0.71 145.064789 20.728001 145.067474 0.246 147.043808 0.201 149.059967 0.983 149.711777 0.209 149.716156 0.579 149.718796 0.198 149.720917 0.114 150.046402 0.969 152.062012 2.079 153.06546 0.178 153.069794 0.235 155.060303 3.018 160.05188 0.244 160.075394 0.111 161.038574 0.18 161.05159 0.246 161.059753 36.470001 161.065857 0.273 162.046448 0.251 162.067429 0.125 163.034607 0.23 163.054276 1.345 164.062088 0.771 164.070786 0.814 165.069977 3.519 166.073486 0.171 166.077744 0.975 169.064957 0.184 173.520981 0.227 173.524521 0.27 173.529404 0.288 177.05484 0.533 178.058365 0.849 178.086914 0.174 179.085678 0.123 181.064819 0.586 181.101395 0.365 189.069962 0.596 190.077866 0.549 191.085648 1.164 194.072815 2.66 195.080704 0.131 197.059921 0.252 203.038269 0.574 209.09642 1.626 218.0728 0.116 219.080627 0.434 221.060272 0.11 222.068375 0.555 226.062729 0.449 227.07132 0.165 229.085907 0.476 230.089935 2.884 237.0914 2.748 240.078674 0.693 255.102005 23.416 272.100067 2.556 272.128937 25.933001 272.162842 0.222 END IONS BEGIN IONS TITLE=CCMSLIB00010144237 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144237 SCANS=14513 55.017723 1.137 65.038422 1.527 66.041672 0.582 77.038376 1.163 79.02124 0.39 79.053993 3.116 91.054024 3.758 93.069794 0.512 95.048912 4.838 103.054047 1.445 105.03347 0.488 105.044548 0.784 105.06974 1.378 107.049072 100.0 107.056358 1.596 107.062195 1.291 107.065933 0.895 108.052505 0.925 111.043831 1.573 112.047333 0.808 115.054092 13.545 117.069702 1.525 119.048866 0.501 121.028397 6.601 121.039177 0.949 121.064857 1.407 122.021873 0.269 122.031815 4.93 122.04277 0.872 123.04406 10.253 124.047585 0.777 131.049088 1.596 133.064819 1.305 134.036285 0.773 135.04007 0.763 136.075836 0.425 137.05983 0.876 143.049164 9.107 144.056778 0.594 145.064896 8.323 147.043655 0.311 149.059982 1.52 153.069794 0.364 155.060135 0.699 161.059891 26.391001 163.034607 0.356 164.070847 1.258 165.070053 1.213 166.077698 1.507 173.520981 0.351 173.523834 0.398 173.529404 0.445 177.05484 0.824 178.058365 1.313 178.086914 0.268 181.064682 0.907 181.101501 0.564 189.069778 0.36 190.077927 0.824 191.085648 1.8 194.072876 4.112 197.059998 0.389 203.038269 0.887 209.096481 2.192 219.080597 0.671 222.068604 0.859 226.062775 0.615 227.07132 0.255 229.085907 0.736 230.089935 4.458 237.091415 4.249 240.079071 0.741 255.102005 36.202 272.100067 3.952 272.128937 40.092999 272.162842 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010144238 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144238 SCANS=14514 55.017723 1.137 65.038422 1.527 66.041672 0.582 77.038376 1.163 79.021416 0.39 79.053993 3.116 91.054001 3.758 93.069794 0.512 95.048912 4.838 103.054047 1.445 105.03347 0.488 105.044548 0.784 105.06974 1.378 107.048958 100.0 107.056358 1.596 107.062195 1.291 107.065697 0.895 108.052437 0.9 111.043831 1.573 112.047333 0.808 115.054077 13.545 117.069695 1.525 119.048866 0.501 121.028252 5.186 121.039284 0.949 121.064766 1.298 122.031685 3.602 122.04277 0.872 123.043884 5.692 131.049088 1.596 133.064651 1.305 134.036285 0.773 135.04007 0.763 143.049057 9.107 144.056778 0.594 145.064682 3.764 153.069794 0.364 155.060135 0.699 161.059677 4.175 163.034607 0.356 164.070557 1.043 165.070053 1.213 166.077698 1.507 173.520538 0.351 173.523834 0.398 181.064682 0.907 181.101501 0.564 189.069778 0.36 190.077927 0.824 191.085602 1.8 194.072876 4.112 197.059998 0.389 209.09639 2.092 219.080322 0.671 222.068604 0.859 226.062729 0.615 237.09201 0.678 240.079102 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010144239 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144239 SCANS=14515 79.021057 0.454 91.054329 0.323 107.049164 100.0 107.066269 0.779 108.052567 1.155 115.05442 0.886 117.06974 0.369 121.028488 8.242 121.038803 0.331 121.064873 1.757 122.021873 0.336 122.031876 6.156 123.044113 12.804 124.047585 0.97 133.065079 1.076 136.075836 0.53 137.05983 1.094 143.049301 7.861 145.064941 10.393 147.043655 0.389 149.059952 1.898 161.059906 32.956001 164.070938 1.571 173.521454 0.418 177.05484 1.03 178.058365 1.64 178.086914 0.335 191.085892 0.411 209.096359 2.738 219.081055 0.522 226.062851 0.427 227.07132 0.318 229.085815 0.53 230.089966 3.759 237.091339 5.306 240.079025 0.452 255.101929 29.827999 272.100372 0.789 272.128815 8.327 272.162842 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010144240 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144240 SCANS=14516 107.049187 68.863998 121.028458 6.886 121.065041 1.351 122.031868 5.271 123.044159 12.625 143.049194 4.247 145.064972 9.95 149.060059 2.022 161.059937 31.273001 164.07106 2.417 173.529404 1.109 177.054855 1.359 178.05838 2.127 203.038269 2.213 209.097534 1.102 229.085953 1.836 230.08992 11.12 237.091385 3.054 255.102051 90.294998 272.100006 9.856 272.128937 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144241 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144241 SCANS=14517 55.017723 1.137 65.038422 1.527 66.041672 0.582 77.038376 1.163 79.021416 0.39 79.053993 3.116 91.054001 3.758 93.069794 0.512 95.048912 4.838 103.054047 1.445 105.03347 0.488 105.044548 0.784 105.06974 1.378 107.048958 100.0 107.056358 1.596 107.062195 1.291 107.065697 0.895 108.052437 0.9 111.043831 1.573 112.047333 0.808 115.054077 13.545 117.069695 1.525 119.048866 0.501 121.028252 5.186 121.039284 0.949 121.064766 1.298 122.031685 3.602 122.04277 0.872 123.043884 5.692 131.049088 1.596 133.064651 1.305 134.036285 0.773 135.04007 0.763 143.049057 9.107 144.056778 0.594 145.064682 3.764 153.069794 0.364 155.060135 0.699 161.059677 4.175 163.034607 0.356 164.070557 1.043 165.070053 1.213 166.077698 1.507 173.520538 0.351 181.064682 0.907 181.101501 0.564 189.069778 0.36 190.077927 0.824 191.085602 1.8 194.072876 4.112 197.059998 0.389 209.09639 2.092 219.080322 0.671 222.068604 0.859 226.062729 0.615 237.09201 0.678 240.079102 0.741 END IONS BEGIN IONS TITLE=CCMSLIB00010144242 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=MCE-DRUG NAME=Higenamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144242 SCANS=14518 79.021057 0.454 91.054329 0.323 107.049171 100.0 107.066269 0.779 108.052567 1.155 115.05442 0.886 117.06974 0.369 121.028488 8.242 121.038803 0.331 121.064873 1.757 122.021873 0.336 122.031876 6.156 123.044113 12.804 124.047585 0.97 133.065079 1.076 136.075836 0.53 137.05983 1.094 143.049301 7.861 145.064941 10.393 147.043655 0.389 149.059952 1.898 161.059906 32.956001 164.070938 1.571 173.520966 0.375 177.05484 1.03 178.058365 1.64 178.086914 0.335 191.085892 0.411 209.096359 2.738 219.081055 0.522 226.062851 0.427 227.07132 0.318 229.085815 0.53 230.089966 3.759 237.091339 5.306 240.079025 0.452 255.101913 29.827999 272.100372 0.789 272.128815 8.327 272.162842 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010144243 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=MCE-DRUG NAME=Higenamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 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=3 SPECTRUMID=CCMSLIB00010144243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144243 SCANS=14519 107.048973 99.767998 121.028221 19.715 122.031693 11.767 123.043968 16.120001 143.048752 4.44 145.064697 9.949 161.059708 38.82 173.529404 5.115 178.058243 7.948 203.037964 10.208 229.085403 4.363 230.089951 24.764999 237.091385 5.541 255.102112 100.0 272.099579 17.033001 272.12915 86.085999 END IONS BEGIN IONS TITLE=CCMSLIB00010144252 PEPMASS=168.066 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=MCE-DRUG NAME=pyridoxal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144252 SCANS=14528 40.987324 0.334 41.038647 7.79 42.033875 1.633 44.049541 0.091 44.979374 1.544 45.033482 0.109 45.987171 0.582 46.99501 2.932 48.002762 0.193 48.990765 0.186 50.015179 0.048 51.022968 1.617 51.988728 0.044 52.030788 0.093 53.002232 0.183 53.038586 14.783 54.033855 0.812 54.046421 0.184 55.017887 0.112 55.934307 0.441 56.049496 0.065 56.942131 0.326 57.934723 0.6 58.932583 0.279 58.997799 0.983 59.930176 1.652 59.998608 0.1 60.004372 0.06 60.930534 0.097 60.993889 0.407 61.010593 1.851 61.494286 0.043 61.497871 0.087 61.927734 0.231 62.018394 1.633 62.989868 8.667 62.993767 0.139 63.006359 0.141 63.022919 0.046 63.989311 0.054 63.993309 0.061 63.997673 0.456 64.014229 0.18 64.985565 0.396 65.005547 0.092 65.038551 12.699 65.040817 0.095 66.033806 0.108 66.046387 0.362 67.017822 0.085 67.041649 0.236 67.051414 0.065 67.054184 30.253 67.056923 0.392 67.060501 0.134 68.049469 0.286 69.009689 0.224 69.509979 0.054 69.999084 2.298 70.499519 0.222 70.503067 0.154 70.957794 0.258 70.997818 0.083 71.929153 0.172 72.937035 0.982 73.956078 0.045 74.478592 0.083 74.927513 0.1 74.953407 0.13 74.982521 0.05 75.935318 0.184 75.999069 0.105 76.932854 0.112 77.008293 0.387 77.038544 3.929 77.940628 0.126 78.009216 0.047 78.013855 4.38 78.033813 0.47 78.515137 0.223 79.004349 0.282 79.016861 0.046 79.021126 3.179 79.041626 0.158 79.054192 2.924 79.504868 0.054 80.009048 0.328 80.024658 0.098 80.049492 0.056 81.01693 0.336 81.03347 0.735 81.990471 0.181 82.041374 0.054 82.494339 0.293 82.979836 0.662 82.994675 0.043 83.480385 0.049 83.483788 1.228 83.984207 0.111 83.987701 0.417 84.014786 0.24 84.488068 0.054 84.959297 1.423 84.977356 0.056 85.481247 0.157 85.960068 0.126 85.967102 0.355 86.003479 0.084 87.001427 0.044 87.019997 0.445 87.520393 0.06 87.906487 0.167 88.968491 0.15 89.059639 0.135 89.939789 0.049 90.00618 0.64 90.50631 0.117 90.947586 0.635 90.995514 1.636 91.495911 0.165 91.499481 3.392 91.912537 0.054 91.985146 4.503 91.999809 0.525 92.049461 0.349 92.485596 0.499 92.489037 13.93 92.491692 0.15 92.910019 0.041 92.989449 1.296 92.992928 4.351 93.057289 3.661 93.49115 0.064 93.493332 0.827 93.945892 0.121 94.028786 0.081 94.060501 0.122 94.065102 43.470001 94.068092 0.499 94.071075 0.201 94.075447 0.098 94.078995 0.127 95.012772 0.072 95.04911 3.756 96.04435 0.824 99.011192 6.27 99.511597 0.811 100.000786 16.264999 100.004128 0.16 100.007469 0.137 100.01593 0.112 100.501236 2.404 100.504646 42.858002 100.507858 0.398 100.511475 0.193 100.519936 0.171 100.990448 0.239 101.005096 7.332 101.494324 1.376 101.506836 0.188 101.99469 0.11 101.998253 4.618 102.006477 0.098 102.498619 0.732 102.929924 0.12 102.969856 2.213 102.999207 0.206 103.007423 0.048 103.970642 0.307 103.977669 0.297 103.997101 0.13 104.049614 0.121 104.910156 0.054 104.978355 0.054 105.044731 0.484 105.917 0.06 106.06514 6.402 106.069321 0.07 107.036758 0.047 107.512558 0.046 108.004562 0.047 108.009644 0.05 108.01207 0.215 108.014297 0.04 108.016434 63.092999 108.019852 0.598 108.02298 0.421 108.029778 0.251 108.033554 0.209 108.044418 0.169 108.4935 0.045 108.516968 11.846 108.521454 0.054 108.958282 0.122 109.006096 0.646 109.018547 0.246 109.491364 0.072 109.506447 0.086 109.510002 2.594 109.923141 0.043 110.01033 0.584 110.060104 0.151 110.519348 0.096 110.920601 0.119 111.003654 0.08 111.508835 0.274 112.009361 0.046 112.01268 0.602 112.513016 0.062 113.506142 0.051 113.989922 0.152 114.986153 0.579 115.024254 0.073 115.984161 0.105 116.479622 0.052 116.90921 0.188 116.98436 0.209 117.002953 0.043 117.021721 0.911 117.483368 0.079 117.522217 0.197 117.916954 0.061 119.001213 0.44 119.524429 0.897 119.907349 0.117 120.001846 0.061 120.024933 0.207 120.044464 0.076 120.940605 0.178 120.980469 1.279 120.997421 0.119 121.501198 2.29 121.981171 0.154 121.988243 0.256 122.001846 0.421 122.054871 0.063 122.060051 14.509 122.062294 0.24 122.065269 0.119 122.989052 0.065 123.991409 0.455 124.99025 0.091 125.49057 0.237 125.989532 0.72 126.48896 0.288 126.987946 0.215 129.012955 3.964 129.513702 0.668 130.00264 0.216 130.506424 17.788 130.515167 0.241 131.006958 2.922 131.011475 0.068 133.988419 0.315 134.919769 0.33 134.956238 1.415 135.927582 0.107 136.920212 0.044 136.951767 0.046 137.011765 0.431 137.476242 0.249 137.917953 0.107 138.012451 0.068 138.018188 20.313 138.043198 0.162 138.474152 0.071 138.51889 3.623 138.915726 0.115 138.991226 0.297 139.474838 0.113 139.923508 0.178 139.973221 0.083 140.931381 0.221 142.014359 0.296 144.987991 1.136 145.489075 0.157 145.986069 0.302 146.481659 0.111 146.986252 0.408 147.485443 0.256 147.983368 0.2 148.039429 0.848 148.480942 0.131 148.978958 0.213 149.526367 0.29 149.715454 0.136 149.717743 0.048 150.026688 0.29 150.032257 0.159 150.041397 0.088 150.045685 0.261 150.04776 0.537 150.054993 100.0 150.062073 0.721 150.064072 0.199 150.06636 0.149 150.070404 0.067 150.074249 0.082 150.077087 0.251 150.083694 0.296 150.951202 1.776 151.050385 0.253 151.096146 0.067 151.999023 0.765 152.941376 0.07 152.952911 0.075 152.967133 0.286 153.938995 0.046 153.948929 0.068 153.959656 0.098 154.947205 0.39 155.954849 0.945 155.99144 0.549 156.491287 0.229 156.989441 0.076 157.952469 0.175 158.942261 0.134 167.953781 0.125 168.065933 2.807 168.961868 0.481 170.951706 0.114 170.96312 0.069 170.978119 0.097 171.960129 0.179 172.958069 0.321 173.52417 0.083 178.946365 1.545 185.96431 0.041 END IONS BEGIN IONS TITLE=CCMSLIB00010144253 PEPMASS=168.066 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=MCE-DRUG NAME=pyridoxal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144253 SCANS=14529 41.038525 2.048 42.033764 0.959 44.97929 2.484 45.033482 0.263 45.987118 1.402 46.994919 6.272 48.002762 0.465 48.990715 0.449 51.0229 0.428 53.038475 9.756 54.033886 0.238 55.93425 1.063 56.942108 0.785 57.934669 1.444 58.932484 0.371 58.997646 0.552 59.930107 3.979 60.93055 0.233 60.993862 0.272 61.010529 4.458 61.927711 0.557 62.018349 3.932 62.98978 16.634001 62.993767 0.335 63.006359 0.339 63.997585 1.098 64.014206 0.433 64.98555 0.954 65.038422 6.169 67.054077 21.916 67.058144 0.483 67.060501 0.322 69.009842 0.359 69.99897 1.995 70.957764 0.621 71.9291 0.415 72.936958 2.365 74.953407 0.312 75.935242 0.29 76.932793 0.269 77.008217 0.932 77.038399 1.11 77.940414 0.304 78.013351 10.549 78.515007 0.3 79.004257 0.329 79.021088 7.657 79.054077 2.053 80.009048 0.791 80.024658 0.235 81.01693 0.81 81.033386 0.534 81.990608 0.352 82.494682 0.243 82.979546 0.243 83.483765 1.055 83.987686 0.923 84.959129 0.302 87.01973 0.362 88.968491 0.361 89.059639 0.324 90.006485 1.064 90.947571 1.53 90.995468 3.241 91.499535 3.206 91.985031 2.123 91.999916 0.349 92.049454 0.243 92.488976 10.794 92.992828 7.563 93.057236 1.922 93.493332 1.074 93.945915 0.292 94.065025 28.094999 94.071373 0.484 94.075447 0.236 94.078995 0.306 95.049042 3.875 96.044243 0.803 99.011185 7.586 99.51178 1.023 100.000732 31.966999 100.007469 0.33 100.01593 0.27 100.504547 45.833 100.511749 0.465 100.519936 0.411 101.005173 6.602 101.49424 1.274 101.998184 8.893 102.006477 0.235 102.498741 0.876 102.969856 1.049 103.977661 0.253 105.044739 0.717 106.065109 3.752 108.016411 77.286003 108.023399 1.015 108.029778 0.603 108.033554 0.502 108.044655 0.258 108.517052 10.962 108.958282 0.294 109.006104 0.957 109.018478 0.23 109.509949 2.464 110.010345 0.377 110.519409 0.23 110.920532 0.286 111.50885 0.659 112.012627 1.45 113.989975 0.365 114.986176 1.395 115.02404 0.175 115.984161 0.254 116.909271 0.452 116.98436 0.503 117.021721 0.868 117.483368 0.19 117.522514 0.23 119.001282 0.484 119.524414 2.161 119.907318 0.281 120.024994 0.499 120.94062 0.428 120.980515 3.066 120.997421 0.287 121.501213 5.516 121.988197 0.575 122.002022 1.014 122.060089 5.776 123.991463 1.097 124.990723 0.22 125.49057 0.57 125.989532 1.735 126.48896 0.693 126.987946 0.519 129.01297 9.546 129.513763 1.608 130.00264 0.52 130.506424 42.841 130.515167 0.581 131.007141 7.025 133.988632 0.297 134.919785 0.795 134.956238 3.408 137.011765 0.754 137.476242 0.6 138.018188 48.922001 138.043198 0.39 138.474152 0.172 138.518921 8.724 138.915909 0.276 138.991287 0.716 139.474838 0.272 139.923676 0.428 139.973221 0.2 140.931488 0.531 142.014359 0.713 144.987991 2.736 145.489075 0.378 145.986069 0.727 146.481659 0.267 146.986252 0.982 147.485443 0.616 147.983368 0.482 148.03952 0.684 148.480942 0.316 148.978958 0.512 149.526367 0.697 150.026688 0.699 150.032257 0.382 150.055115 100.0 150.077087 0.606 150.083694 0.712 150.951233 4.277 151.050476 0.61 151.096146 0.16 151.999039 1.842 152.952911 0.18 152.967133 0.689 153.948929 0.163 153.960007 0.236 154.947205 0.94 155.954971 2.276 155.99144 1.322 156.491287 0.552 156.989441 0.182 157.952469 0.421 158.942261 0.323 168.065933 6.761 168.961914 1.157 170.951706 0.274 170.96312 0.167 170.978119 0.234 171.960129 0.43 172.958069 0.772 178.946365 3.72 END IONS BEGIN IONS TITLE=CCMSLIB00010144254 PEPMASS=168.066 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=MCE-DRUG NAME=pyridoxal (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144254 SCANS=14530 41.038525 4.469 42.033764 2.092 44.97929 5.42 45.033474 0.574 45.987118 3.06 46.994911 13.684 48.002754 0.954 48.990715 0.979 51.0229 0.935 53.038475 21.287001 54.033886 0.519 55.93425 2.318 56.942108 1.714 57.934669 3.15 58.932484 0.808 58.997646 1.203 59.930107 8.682 60.93055 0.509 60.993862 0.594 61.010506 9.727 61.927711 1.215 62.01833 8.579 62.989769 36.293999 62.993767 0.731 63.006359 0.74 63.997585 2.395 64.014214 0.945 64.98555 2.082 65.038422 13.461 67.054077 47.817001 67.058144 1.055 67.060501 0.703 69.00972 0.784 69.99897 4.352 70.957764 1.354 71.9291 0.906 72.936958 5.159 74.953407 0.681 75.935242 0.633 76.932793 0.587 77.008217 2.033 77.038399 2.421 77.940414 0.664 78.013977 8.091 78.515007 0.655 79.004257 0.718 79.021057 9.527 79.054077 4.48 81.033386 1.165 81.990608 0.767 82.979546 0.529 83.483765 2.303 83.987686 2.014 84.959129 0.66 87.01973 0.791 88.968491 0.789 90.947571 3.339 90.995468 7.072 91.499374 6.994 91.985031 4.633 91.999916 0.762 92.049454 0.529 92.488976 23.551001 92.992828 16.502001 93.057236 4.194 93.493332 2.344 93.945915 0.638 94.065025 61.299 94.071373 1.056 94.075447 0.515 94.078995 0.667 95.049042 8.454 96.044243 1.753 99.011154 0.797 100.000732 69.747002 100.007469 0.721 100.01593 0.589 100.504524 100.0 100.511749 1.014 100.519936 0.897 101.005165 14.405 101.49424 2.78 101.998184 19.403999 102.006477 0.513 102.498741 1.911 102.969856 2.288 103.977661 0.552 105.044739 1.564 106.065102 8.187 108.016403 7.377 108.044655 0.564 108.517166 1.583 108.958282 0.642 109.006104 2.088 109.509956 5.377 110.010345 0.823 110.920532 0.624 111.50885 1.438 112.012627 3.163 116.909271 0.985 119.907318 0.613 120.94062 0.934 120.980515 6.69 121.988197 1.255 122.060089 12.603 133.988632 0.647 134.919876 1.735 134.956207 1.184 137.011978 1.645 138.991287 1.563 139.923676 0.933 140.931488 1.159 148.03952 1.493 150.055206 7.144 150.951141 1.584 151.999039 4.018 155.955017 1.804 158.942261 0.704 168.066116 1.902 END IONS BEGIN IONS TITLE=CCMSLIB00010144255 PEPMASS=168.066 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=MCE-DRUG NAME=pyridoxal (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144255 SCANS=14531 45.033489 0.212 46.994999 0.205 48.002735 0.381 61.010532 1.905 62.018353 1.382 62.98978 4.367 64.985542 0.26 69.009819 0.174 78.013214 10.549 79.021065 6.425 80.009003 0.791 80.024689 0.235 81.016876 0.715 82.494698 0.243 89.059639 0.324 90.006493 0.665 91.500046 0.56 94.06485 0.583 99.011177 4.349 99.51181 0.656 100.504677 1.896 106.064827 0.266 108.016365 41.372002 108.023712 0.312 108.029732 0.406 108.033546 0.348 108.516907 5.724 109.018478 0.23 110.519531 0.21 113.989975 0.365 114.986092 0.786 115.02404 0.175 116.98436 0.503 117.021553 0.616 117.483368 0.19 119.001205 0.163 119.524307 1.342 120.025269 0.2 120.997421 0.287 121.501167 5.516 122.00206 1.014 122.060066 0.895 123.991432 0.702 124.990723 0.22 125.490486 0.57 125.989433 1.735 126.488678 0.602 126.987717 0.377 129.012939 9.546 129.513657 1.608 130.002609 0.52 130.506378 42.841 130.515167 0.581 131.007095 7.025 134.919479 0.216 134.956177 2.43 137.011581 0.286 137.476242 0.6 138.018143 48.922001 138.043198 0.39 138.474152 0.172 138.51889 8.724 139.474838 0.272 139.973221 0.2 142.014404 0.713 144.98793 2.736 145.489075 0.378 145.986069 0.727 146.481979 0.184 146.986252 0.982 147.485443 0.616 147.983368 0.482 148.481415 0.316 148.97876 0.512 149.526367 0.697 150.026611 0.647 150.032257 0.382 150.055038 100.0 150.077026 0.606 150.083633 0.712 150.951202 2.452 151.050507 0.538 151.096146 0.16 152.952911 0.18 152.967148 0.526 153.948929 0.163 153.960037 0.226 154.947205 0.94 155.954788 0.878 155.99144 1.322 156.491287 0.552 156.989441 0.182 168.065842 6.761 168.961838 0.751 170.96312 0.167 171.960098 0.43 172.957886 0.772 178.946289 3.72 END IONS BEGIN IONS TITLE=CCMSLIB00010144256 PEPMASS=168.066 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=MCE-DRUG NAME=pyridoxal (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144256 SCANS=14532 46.994999 0.387 48.002785 0.467 61.010567 2.579 62.018379 2.516 62.989819 6.482 64.014191 0.381 64.985558 0.347 67.054214 0.407 69.009995 0.315 78.013268 9.843 79.021118 7.688 80.009094 0.721 80.024635 0.234 81.016975 0.813 82.494659 0.236 90.006485 1.068 91.499756 0.965 94.065063 2.076 99.011192 7.617 99.511765 1.027 100.000786 0.492 100.504707 6.123 101.005249 0.952 106.065216 0.946 108.016441 77.599998 108.023308 1.019 108.029808 0.606 108.033554 0.504 108.51712 11.007 109.509918 0.435 110.519302 0.231 114.986229 1.401 115.984161 0.255 116.984367 0.486 117.021843 0.871 117.522514 0.231 119.001305 0.486 119.524475 2.17 120.024879 0.502 121.501274 4.525 122.001961 0.598 122.060097 2.547 123.991478 1.101 125.490715 0.323 125.989639 1.725 126.489212 0.696 126.988113 0.521 129.013062 3.338 129.514069 0.599 130.002716 0.291 130.506485 40.554001 131.007187 6.778 134.919724 0.249 134.956299 3.422 137.011566 0.489 137.476242 0.507 138.018295 18.426001 138.519012 3.84 138.915909 0.277 142.014282 0.446 144.98819 0.961 146.48143 0.268 148.480286 0.234 148.979355 0.246 150.026749 0.702 150.055176 100.0 150.077164 0.4 150.083771 0.645 150.951279 4.295 151.050446 0.613 152.967117 0.691 153.959991 0.237 154.947189 0.874 155.955017 2.285 157.952469 0.423 168.066025 4.512 168.96196 1.162 170.951706 0.275 170.978119 0.235 171.960159 0.397 172.958282 0.679 178.946472 2.365 END IONS BEGIN IONS TITLE=CCMSLIB00010144257 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144257 SCANS=14533 42.016888 0.048 42.033634 0.994 42.269146 0.065 44.046806 0.41 44.049267 21.405001 44.05162 1.57 44.053989 0.247 45.773071 0.044 50.015148 0.12 51.022972 0.2 53.027771 0.195 53.031006 0.187 62.015091 0.618 63.022919 1.261 64.030762 0.058 65.038567 0.519 74.015068 0.397 75.022911 0.21 76.030731 0.16 77.038597 0.115 86.015076 0.192 87.022903 0.385 88.01815 0.071 88.030724 1.192 89.038551 0.904 90.033813 0.061 90.046402 0.561 91.054237 0.358 95.049156 0.313 98.015106 0.128 100.030708 0.063 101.038574 0.049 102.046387 0.132 103.054184 0.102 105.044693 0.055 113.038559 1.616 114.033806 0.256 114.04641 3.234 115.041656 0.168 115.051895 0.046 115.054222 6.674 115.056587 0.055 116.049477 0.781 117.033615 0.075 117.057304 0.095 118.041336 0.242 119.049187 0.256 120.044426 0.044 126.046387 1.552 127.041595 0.066 127.054245 0.324 128.0495 1.234 128.062057 1.173 129.044769 0.285 129.057327 0.078 129.069824 0.446 130.06514 0.107 132.056992 3.629 133.064804 0.835 134.060089 0.088 139.05423 0.178 140.049515 2.071 140.061996 0.091 141.057343 2.462 141.069855 1.358 142.052582 0.283 142.06514 1.534 143.060394 0.742 145.064819 1.138 146.060104 0.404 147.080353 0.166 149.701096 0.049 149.704849 0.056 149.712219 0.072 149.715546 0.166 149.718079 0.132 149.720917 0.075 149.725433 0.049 149.731903 0.05 153.057266 0.321 154.065125 0.713 155.060379 0.76 155.072983 0.489 156.0681 0.069 156.08078 0.498 157.075974 0.181 159.080521 1.378 160.075668 0.046 161.070953 0.219 164.049637 0.07 166.065262 0.236 167.060532 0.832 167.07312 0.441 168.057388 0.051 168.059906 0.131 168.068329 18.039 168.076492 0.104 168.080994 1.305 169.062866 0.054 169.067657 0.229 169.076141 30.191 169.083542 0.219 169.08725 0.093 169.089493 0.407 169.091537 0.049 169.102234 0.208 169.109726 0.204 170.06012 0.085 170.083984 0.409 171.091827 1.001 173.517975 0.127 173.521957 0.053 173.524063 0.086 179.060654 0.143 180.06839 2.935 181.076187 3.409 182.084045 1.573 183.082291 0.129 183.084351 0.135 183.091827 20.589001 183.106918 0.201 192.068375 0.126 193.076279 0.323 194.084137 0.464 195.091843 7.042 212.056641 0.199 212.070862 0.689 212.080292 0.496 212.1185 100.0 212.156525 0.618 212.166306 0.736 212.179642 0.289 212.193115 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010144258 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144258 SCANS=14534 42.033634 0.994 44.046806 0.41 44.049267 21.405001 44.05162 1.57 44.053989 0.247 53.027771 0.195 53.031006 0.187 115.054054 0.699 126.046295 0.254 128.062286 0.123 129.069763 0.254 140.049637 0.089 141.069824 1.358 142.064774 0.334 143.060181 0.402 145.064758 0.16 147.080231 0.166 153.057053 0.321 154.065094 0.312 155.060287 0.197 155.07338 0.096 156.08078 0.498 157.075897 0.181 159.080505 1.378 161.070923 0.159 166.065292 0.178 167.060089 0.141 167.073196 0.328 168.068268 11.018 168.081436 1.25 169.07605 23.598 169.089493 0.407 169.102234 0.208 169.109726 0.204 170.084 0.409 171.091782 1.001 173.517975 0.127 179.060837 0.143 180.068451 2.935 181.076279 1.523 182.084137 0.991 183.091827 16.047001 183.106918 0.201 193.076355 0.323 194.084213 0.464 195.091873 5.724 212.056641 0.199 212.070862 0.689 212.080292 0.496 212.1185 100.0 212.156525 0.618 212.166306 0.736 212.179642 0.289 212.193115 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010144259 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144259 SCANS=14535 42.033672 4.642 44.049305 100.0 44.05164 5.936 44.052647 3.009 44.05397 1.154 115.054054 3.264 126.046295 1.187 128.062286 0.573 129.069763 1.188 140.049637 0.418 141.069855 6.343 142.064774 1.558 143.060181 1.876 145.064758 0.748 147.080231 0.778 153.057053 1.498 154.065094 1.457 155.060287 0.92 155.07338 0.447 156.080734 2.328 157.075897 0.846 159.080582 6.435 161.070923 0.743 166.065292 0.832 167.060089 0.658 167.073196 1.534 168.068314 51.471001 168.081421 5.838 169.076187 71.723 169.109894 0.659 170.084213 1.909 171.091858 4.547 173.517975 0.593 179.060837 0.669 180.068512 13.71 181.076309 7.114 182.084106 4.628 183.091995 46.368 193.076324 1.508 194.084366 2.166 195.091995 19.879 212.118866 10.315 END IONS BEGIN IONS TITLE=CCMSLIB00010144260 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144260 SCANS=14536 44.049553 1.619 53.027771 0.195 53.031006 0.187 169.07634 4.688 181.076736 0.155 183.092041 1.834 195.091934 0.319 212.056641 0.199 212.070847 0.689 212.080292 0.496 212.1185 100.0 212.156525 0.618 212.166306 0.736 212.179642 0.289 212.193115 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010144261 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=MCE-DRUG NAME=Varenicline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cnc2cc3c(cc2n1)C1CNCC3C1 INCHI=InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 INCHIAUX=JQSHBVHOMNKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144261 SCANS=14537 42.033569 2.551 44.046806 1.736 44.049206 84.502998 44.051605 6.655 44.052635 2.925 44.05402 0.764 141.069611 0.94 156.080948 0.665 159.080154 1.256 168.0681 14.576 168.081467 2.363 169.075912 100.0 169.089493 1.725 169.102234 0.882 169.109604 0.864 170.083664 1.151 171.091705 4.24 180.068237 3.862 181.076187 4.785 182.084229 1.099 183.09169 68.001999 183.106918 0.85 193.076447 0.526 194.083832 0.739 195.091782 24.256001 212.070892 0.627 212.118484 81.872002 END IONS BEGIN IONS TITLE=CCMSLIB00010144262 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144262 SCANS=14538 42.033905 0.965 42.348007 2.107 54.03381 1.335 55.029114 1.108 56.03693 0.791 56.049503 0.501 57.013523 3.141 57.044765 9.215 59.029163 0.878 63.022942 1.586 69.044777 0.713 75.022911 0.35 81.013474 0.493 83.029114 6.687 84.055626 36.185001 84.06031 0.601 89.038521 0.674 96.055649 8.621 98.071365 1.122 107.029129 3.821 108.024338 0.672 108.036911 0.682 109.044792 28.697001 109.050842 2.039 110.040451 0.482 111.066475 0.77 114.066246 3.817 121.032166 0.266 121.044937 0.701 122.040085 3.089 123.024216 0.505 123.03511 0.339 124.05574 1.479 128.049728 0.894 132.024414 0.432 132.036957 0.325 133.044769 1.102 134.040039 1.115 135.035233 0.796 135.047882 1.601 136.05571 1.035 138.035065 1.787 145.032257 0.48 146.027435 0.627 146.04007 1.513 147.035233 2.206 148.019821 0.493 148.030396 0.265 148.055923 6.296 149.05098 0.984 149.704895 0.55 149.709335 0.269 149.711487 0.624 149.713577 0.999 149.716003 1.684 149.718964 0.969 149.720993 0.367 149.723938 0.683 149.727524 0.45 150.03511 2.829 152.050735 0.413 153.045456 0.437 154.039764 0.389 155.037689 0.294 157.019638 0.296 158.040085 0.892 159.035385 0.381 160.01944 0.426 160.055984 0.727 161.051163 0.602 162.035019 0.585 163.030396 3.683 163.05423 0.529 163.066895 0.432 164.038025 0.692 164.050751 0.795 165.045898 0.587 168.037079 0.274 172.019363 0.776 172.043213 4.006 173.015701 0.521 173.051239 1.603 173.5177 0.603 173.520676 0.891 173.523514 1.065 173.525681 0.736 173.526962 0.85 173.531006 0.609 174.034714 0.86 174.046341 1.07 174.048264 0.548 175.030334 1.77 176.062057 1.093 177.045837 0.646 179.029129 1.067 180.055618 0.363 180.057663 0.422 181.040955 0.623 181.044876 0.758 185.050995 0.934 186.033844 0.473 186.046204 0.44 186.058914 0.552 187.054138 4.983 188.049835 0.33 188.062103 1.641 189.046112 1.005 189.05722 0.351 189.069687 0.287 190.041351 5.747 190.077744 8.153 191.025192 0.308 191.04924 2.241 191.08551 16.016001 192.036972 0.706 192.093277 2.489 193.040771 1.26 193.045059 0.302 194.052658 0.353 195.047989 0.359 197.01976 0.35 198.046234 0.536 199.035461 1.808 199.041687 0.573 199.054214 3.948 200.062225 0.384 201.051361 1.18 202.041382 2.45 202.077942 3.901 203.049377 2.246 204.033234 0.275 204.057343 2.502 205.041046 1.367 206.040054 0.295 208.056152 0.951 211.041641 0.347 213.057205 0.378 214.042313 0.619 214.064545 0.716 215.049271 0.275 215.072113 1.144 216.057343 5.402 217.065842 0.382 218.060257 2.533 219.044098 0.419 220.052139 5.183 222.072235 0.6 223.06694 1.784 225.057526 1.391 226.046585 4.263 227.055389 0.498 228.057648 5.514 228.062134 0.435 228.08078 0.63 228.084 0.517 229.052353 20.431 229.076233 3.409 230.072632 0.564 230.075058 0.704 231.044312 0.485 231.068481 0.503 233.051163 1.334 234.058975 0.26 240.056915 0.676 240.061508 1.496 241.070053 4.413 242.059723 0.477 242.064682 2.265 243.069855 7.451 243.072922 1.073 243.079224 0.369 244.063309 3.949 251.061447 0.59 252.049759 0.351 253.057709 6.815 254.065125 1.126 255.047607 0.48 255.072906 0.623 255.076126 1.473 255.079117 0.661 256.058838 1.092 257.058655 0.97 258.04834 0.391 258.079102 7.892 259.087341 0.528 260.094238 0.706 266.065399 1.162 269.054749 0.756 269.07608 0.622 270.066681 2.334 271.067688 0.699 271.071442 4.96 271.074219 1.66 272.082062 12.36 273.05957 0.261 278.072479 1.092 279.060303 0.288 280.068573 3.086 281.052673 2.567 282.060577 0.335 284.063538 2.61 285.070648 0.444 285.089935 62.383999 285.107788 0.292 296.064423 0.392 297.071655 1.387 298.048248 0.559 298.079193 43.914001 299.063599 0.49 308.063721 2.413 310.081329 0.66 321.072388 0.866 323.075256 0.833 325.089935 1.691 336.104675 0.569 337.089813 0.518 364.101349 1.389 381.127258 100.0 381.240967 0.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144263 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144263 SCANS=14539 42.033905 0.965 42.346035 1.444 42.348007 2.107 54.03381 1.335 55.029133 1.108 56.049503 0.501 57.044777 9.215 69.044777 0.713 84.055626 36.185001 84.06031 0.601 96.055656 8.621 98.071365 1.122 107.029373 0.421 109.044853 28.697001 110.040451 0.482 111.066475 0.77 114.066254 3.817 121.044937 0.701 122.040108 3.089 123.024216 0.505 124.05574 1.479 128.049728 0.894 134.040146 0.888 135.035248 0.796 135.047958 1.503 136.055862 0.58 138.035065 1.787 146.040375 1.148 147.03508 0.645 148.019821 0.493 148.055923 6.296 149.051056 0.897 150.035141 2.829 152.050842 0.413 153.045837 0.437 160.01944 0.426 160.056137 0.727 161.051239 0.602 162.035187 0.394 163.030472 3.683 163.054413 0.529 163.067062 0.432 164.037842 0.692 164.051346 0.528 165.046127 0.385 173.015701 0.521 173.051941 0.508 173.5177 0.603 173.520676 0.891 173.528137 0.85 173.531006 0.609 174.034714 0.86 174.048264 0.548 175.030334 1.77 176.062103 1.093 177.045837 0.646 180.057663 0.422 185.05072 0.54 187.054291 1.188 188.062439 1.514 189.046219 1.005 190.04155 5.747 190.077927 7.947 191.049545 2.012 191.085663 14.865 192.093399 1.636 199.054474 2.026 200.062546 0.384 201.051819 1.015 202.041458 2.45 202.077942 3.901 203.049561 2.246 204.057343 2.502 205.041046 1.367 208.056625 0.734 214.043015 0.619 214.06427 0.716 215.072113 1.144 216.057709 5.402 217.065842 0.382 218.060318 2.533 220.052322 5.183 222.072235 0.6 223.06694 1.784 225.058365 0.383 226.04686 2.595 227.056549 0.475 228.058716 5.514 228.084 0.517 229.052567 20.431 229.076523 3.409 230.075058 0.704 231.068481 0.503 233.051117 0.45 240.060684 1.496 241.070282 4.338 242.064621 2.265 243.069855 7.451 244.063461 3.949 251.061447 0.59 253.057968 6.815 255.047607 0.48 255.076126 1.473 256.058838 1.092 257.05896 0.97 258.04834 0.391 258.079102 7.892 259.087341 0.528 260.094238 0.706 266.065399 1.162 269.054749 0.756 270.066986 2.334 271.071442 4.96 272.082214 12.36 278.072296 1.092 280.068817 3.086 281.052673 2.567 284.063873 2.61 285.090179 62.383999 296.064423 0.392 297.071899 1.387 298.048248 0.559 298.079437 43.914001 299.063599 0.49 308.063721 2.413 310.081329 0.66 321.072388 0.866 323.075256 0.833 325.089935 1.691 336.104675 0.569 337.089813 0.518 364.101349 1.389 381.127258 100.0 381.240967 0.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144264 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144264 SCANS=14540 42.033905 2.666 54.03381 3.688 55.029152 3.062 56.049503 1.384 57.044758 25.466999 69.044777 1.972 84.055595 100.0 84.06031 1.66 96.055641 23.826 98.071335 2.615 107.029373 1.163 109.044838 79.306 110.040451 1.332 111.066475 2.128 114.066292 10.549 121.044937 1.938 122.040077 8.536 123.024216 1.396 124.055695 4.087 128.049728 2.471 134.040146 2.455 135.035248 2.201 135.047958 4.152 136.055862 1.602 138.035126 4.938 146.040375 3.173 147.03508 1.783 148.019821 1.362 148.055939 17.399 149.051056 2.478 150.035141 7.818 152.050842 1.141 153.045837 1.207 160.01944 1.176 160.056137 2.009 161.051239 1.665 162.035187 1.09 163.030472 10.178 163.054413 1.462 163.067062 1.193 164.037842 1.914 164.051346 1.458 165.046127 1.063 173.015701 1.439 173.051941 1.404 173.5177 1.667 173.528137 2.349 174.034714 2.375 174.048264 1.513 175.030411 4.89 176.062103 3.021 177.045837 1.786 180.057663 1.166 185.05072 1.493 187.054291 3.284 188.062439 4.184 189.046219 2.777 190.04158 15.882 190.077942 21.962999 191.049454 5.561 191.085724 23.468 192.09314 2.355 199.054306 5.598 200.062546 1.061 201.051819 2.806 202.041595 6.771 202.077896 10.781 203.049515 6.208 204.057419 6.915 205.041046 3.778 208.056625 2.029 214.043015 1.709 214.06427 1.978 215.072113 3.162 216.057693 14.93 217.065842 1.056 218.060303 6.999 220.052353 14.325 222.072235 1.657 223.06694 4.93 225.058365 1.058 226.04686 7.17 227.056549 1.314 228.059097 15.237 228.084 1.429 229.052597 56.462002 229.076523 9.421 230.075058 1.946 231.068481 1.39 233.051117 1.242 240.060684 4.133 241.070236 11.989 242.064621 6.261 243.070038 20.591999 244.063385 10.913 251.061447 1.631 253.057831 18.834 255.047607 1.326 255.076126 4.07 256.058868 3.019 257.05896 2.681 258.04834 1.079 258.079163 21.809999 266.065399 3.21 269.054749 2.09 270.066528 6.452 271.071472 13.707 272.082245 14.373 278.072296 3.017 280.068787 8.528 281.052765 7.095 284.064148 5.663 285.090363 49.580002 296.064423 1.082 297.072144 3.832 298.048248 1.544 298.07959 95.330002 299.063599 1.354 308.063782 6.668 310.081329 1.824 321.073517 2.394 323.075256 2.303 325.090057 4.673 336.10376 1.081 337.090668 1.214 364.102539 1.554 381.128845 2.104 END IONS BEGIN IONS TITLE=CCMSLIB00010144265 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144265 SCANS=14541 42.346035 1.444 42.348392 2.107 84.055389 0.764 173.520081 0.762 173.531006 0.609 285.08963 4.441 298.079071 0.973 381.127197 100.0 381.240967 0.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144266 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144266 SCANS=14542 42.346489 0.854 55.029095 0.918 57.044827 5.192 84.055656 55.011002 96.055695 6.395 98.071388 1.799 109.044876 21.507999 114.066162 2.802 122.040276 1.004 124.055824 1.231 138.034988 2.175 148.055908 4.577 163.030457 4.351 173.521179 1.429 175.030106 0.881 190.041519 5.619 190.077881 5.801 191.049667 2.452 191.085632 23.827999 192.093536 2.623 199.054947 1.191 202.041153 1.739 202.078003 4.347 203.049698 1.192 204.057129 1.3 216.057785 2.822 218.060349 1.731 220.052094 1.068 228.057938 4.407 229.05249 15.356 229.076523 2.018 241.070511 1.386 243.069489 6.239 244.063751 1.75 253.059097 1.376 256.058807 1.106 258.07901 11.576 259.087341 0.846 260.094238 1.132 270.068237 1.321 271.07135 4.127 272.082214 19.813 280.06897 1.071 281.052551 2.348 284.06366 4.184 285.090179 100.0 297.071411 1.066 298.079346 70.392998 308.06366 2.44 321.071198 1.307 325.089783 2.205 336.105286 0.911 337.089081 0.83 364.100861 2.227 381.127533 29.753 END IONS BEGIN IONS TITLE=CCMSLIB00010144267 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144267 SCANS=14543 42.033905 2.666 54.03381 3.688 55.029152 3.062 56.049503 1.384 57.044758 25.466999 69.044777 1.972 84.055611 100.0 84.06031 1.66 96.055641 23.826 98.071335 2.615 107.029373 1.163 109.044846 79.306 110.040451 1.332 111.066475 2.128 114.066292 10.549 121.044937 1.938 122.040077 8.536 123.024216 1.396 124.055695 4.087 128.049728 2.471 134.040146 2.455 135.035248 2.201 135.047958 4.152 136.055862 1.602 138.035126 4.938 146.040375 3.173 147.03508 1.783 148.019821 1.362 148.055939 17.399 149.051056 2.478 150.035141 7.818 152.050842 1.141 153.045837 1.207 160.01944 1.176 160.056137 2.009 161.051239 1.665 162.035187 1.09 163.030472 10.178 163.054413 1.462 163.067062 1.193 164.037842 1.914 164.051346 1.458 165.046127 1.063 173.015701 1.439 173.051941 1.404 173.528137 2.349 174.034714 2.375 174.048264 1.513 175.030411 4.89 176.062103 3.021 177.045837 1.786 180.057663 1.166 185.05072 1.493 187.054291 3.284 188.062439 4.184 189.046219 2.777 190.04158 15.882 190.077942 21.962999 191.049454 5.561 191.085724 23.468 192.09314 2.355 199.054306 5.598 200.062546 1.061 201.051819 2.806 202.041595 6.771 202.077896 10.781 203.049515 6.208 204.057419 6.915 205.041046 3.778 208.056625 2.029 214.043015 1.709 214.06427 1.978 215.072113 3.162 216.057693 14.93 217.065842 1.056 218.060303 6.999 220.052353 14.325 222.072235 1.657 223.06694 4.93 225.058365 1.058 226.04686 7.17 227.056549 1.314 228.059097 15.237 228.084 1.429 229.052582 56.462002 229.076523 9.421 230.075058 1.946 231.068481 1.39 233.051117 1.242 240.060684 4.133 241.070236 11.989 242.064621 6.261 243.070038 20.591999 244.063385 10.913 251.061447 1.631 253.057831 18.834 255.047607 1.326 255.076126 4.07 256.058868 3.019 257.05896 2.681 258.04834 1.079 258.079163 21.809999 266.065399 3.21 269.054749 2.09 270.066528 6.452 271.071472 13.707 272.082245 14.373 278.072296 3.017 280.068787 8.528 281.052765 7.095 284.064148 5.663 285.090363 49.580002 296.064423 1.082 297.072144 3.832 298.048248 1.544 298.07959 95.330002 299.063599 1.354 308.063782 6.668 310.081329 1.824 321.073517 2.394 323.075256 2.303 325.090057 4.673 336.10376 1.081 337.090668 1.214 364.102539 1.554 381.128845 2.104 END IONS BEGIN IONS TITLE=CCMSLIB00010144268 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144268 SCANS=14544 42.346035 1.444 42.348392 2.107 84.055389 0.764 173.531006 0.609 285.08963 4.441 298.079071 0.973 381.127167 100.0 381.240967 0.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144269 PEPMASS=381.127 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=MCE-DRUG NAME=Talazoparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1ncnc1[C@H]1c2n[nH]c(=O)c3c2c(cc(F)c3)N[C@@H]1c1ccc(F)cc1 INCHI=InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 INCHIAUX=HWGQMRYQVZSGDQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144269 SCANS=14545 42.346489 0.854 55.029095 0.918 57.044827 5.192 84.055664 55.011002 96.055695 6.395 98.071388 1.799 109.044876 21.507999 114.066162 2.802 122.040276 1.004 124.055824 1.231 138.034988 2.175 148.055908 4.577 163.030457 4.351 173.520248 1.298 175.030106 0.881 190.041519 5.619 190.077881 5.801 191.049667 2.452 191.085648 23.827999 192.093536 2.623 199.054947 1.191 202.041153 1.739 202.078003 4.347 203.049698 1.192 204.057129 1.3 216.057785 2.822 218.060349 1.731 220.052094 1.068 228.057938 4.407 229.05249 15.356 229.076523 2.018 241.070511 1.386 243.069489 6.239 244.063751 1.75 253.059097 1.376 256.058807 1.106 258.07901 11.576 259.087341 0.846 260.094238 1.132 270.068237 1.321 271.07135 4.127 272.082245 19.813 280.06897 1.071 281.052551 2.348 284.06366 4.184 285.090149 100.0 297.071411 1.066 298.079315 70.392998 308.06366 2.44 321.071198 1.307 325.089783 2.205 336.105286 0.911 337.089081 0.83 364.100861 2.227 381.127472 29.753 END IONS BEGIN IONS TITLE=CCMSLIB00010144270 PEPMASS=450.13 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=MCE-DRUG NAME=M2698 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2c1ncnc2N[C@H](CN1CCC1)c1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 INCHIAUX=HXAUJHZZPCBFPN-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144270 SCANS=14546 41.038658 2.308 42.033928 0.336 43.054317 0.375 43.675762 0.497 53.00211 0.873 54.033871 0.397 56.049507 0.354 58.065037 1.976 68.049469 0.853 70.064934 3.044 75.004021 0.231 90.033821 0.359 102.046402 1.355 106.02137 0.623 117.044701 1.394 128.049408 0.369 129.044678 0.668 129.057297 0.659 129.069824 0.453 130.065155 2.611 131.029144 0.666 132.037018 3.284 133.044754 0.26 136.007584 0.245 137.01532 0.484 138.023148 0.392 138.027542 0.288 141.069931 0.701 143.005875 2.382 145.039597 1.198 149.707748 0.672 149.710938 0.523 149.714706 1.215 149.717102 1.187 149.722687 0.855 150.047531 0.295 151.018021 0.295 151.035416 14.105 152.043198 2.574 155.023712 1.698 158.033844 1.57 160.99646 0.644 162.010529 0.394 164.026306 2.234 165.03418 1.603 167.005966 17.650999 169.026154 0.377 169.046112 0.903 171.041656 6.623 171.055679 1.448 171.068085 0.654 172.050644 10.029 172.996643 0.245 173.523102 1.025 173.525909 0.897 173.530502 0.576 178.046432 0.538 179.054214 0.639 180.021149 0.494 180.062103 0.484 182.016724 1.261 184.996597 1.16 185.044891 1.45 187.012207 16.782 187.061096 0.823 188.049454 0.618 188.081528 0.495 189.077133 2.585 190.06131 4.711 193.002823 14.223 198.052658 13.879 199.041916 0.271 199.060425 7.765 200.007584 2.295 202.023239 6.483 202.04393 0.486 205.00293 5.524 206.010727 2.8 207.018509 10.025 209.057663 0.306 210.065521 0.65 211.060593 0.388 212.068451 0.486 213.044876 0.371 213.077042 0.81 214.023209 2.891 215.043488 0.241 215.060532 1.071 216.068497 0.349 219.005905 0.621 220.013535 0.77 222.029678 6.305 226.084259 0.347 227.091797 0.338 232.014008 1.174 234.02948 13.905 242.054596 0.389 262.044067 0.616 262.047211 0.325 262.060577 100.0 262.076935 0.589 269.082275 0.503 272.06189 0.241 278.049286 0.571 305.059967 0.965 351.065216 0.747 393.072815 19.849001 450.130157 12.72 END IONS BEGIN IONS TITLE=CCMSLIB00010144271 PEPMASS=450.13 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=MCE-DRUG NAME=M2698 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2c1ncnc2N[C@H](CN1CCC1)c1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 INCHIAUX=HXAUJHZZPCBFPN-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144271 SCANS=14547 43.675762 0.753 53.00211 1.323 58.065037 2.993 70.064934 4.611 117.044701 1.283 129.044678 1.012 145.039597 1.815 149.707748 1.019 149.710968 0.792 149.722687 1.295 151.0354 3.15 152.042953 1.101 155.023712 2.573 164.026382 2.093 165.034409 1.659 167.005997 15.123 169.04628 1.012 171.04158 6.452 171.055679 2.194 171.068085 0.991 172.05072 15.193 173.522659 1.552 173.530502 0.872 180.020996 0.748 182.016602 1.91 184.996826 1.757 185.044968 1.777 187.012238 20.379 187.061096 1.247 188.081528 0.749 189.077164 3.916 190.06134 7.136 193.002899 8.874 198.052841 10.304 199.060486 10.217 200.007782 3.477 202.023239 9.821 202.04393 0.737 205.002914 8.368 207.018692 11.354 210.06572 0.798 213.077042 1.227 214.023361 2.808 220.01326 1.166 222.029678 9.551 232.014297 1.225 234.029724 16.705 262.06073 100.0 278.049286 0.865 305.059967 1.463 351.065216 1.132 393.072815 30.069 450.130157 19.27 END IONS BEGIN IONS TITLE=CCMSLIB00010144272 PEPMASS=450.13 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=MCE-DRUG NAME=M2698 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2c1ncnc2N[C@H](CN1CCC1)c1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 INCHIAUX=HXAUJHZZPCBFPN-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144272 SCANS=14548 43.675762 0.753 58.065079 2.993 70.065018 1.471 149.710968 0.792 149.722382 0.86 187.01236 0.857 189.077316 1.755 207.018951 1.152 234.029282 3.86 262.060699 100.0 393.072754 30.069 450.131439 2.225 END IONS BEGIN IONS TITLE=CCMSLIB00010144273 PEPMASS=450.13 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=MCE-DRUG NAME=M2698 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2c1ncnc2N[C@H](CN1CCC1)c1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 INCHIAUX=HXAUJHZZPCBFPN-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144273 SCANS=14549 53.00211 6.493 58.064983 12.777 70.064903 22.629 117.044701 6.297 129.044678 4.964 145.039597 8.905 149.707748 4.999 149.7229 6.354 151.0354 15.457 152.042953 5.405 155.023712 12.626 164.026382 10.272 165.034409 8.142 167.005997 74.209 169.04628 4.967 171.04158 31.662001 171.055679 10.764 171.068085 4.862 172.05072 74.551003 173.530502 4.278 180.020996 3.669 182.016602 9.371 184.996826 8.62 185.044968 8.722 187.012238 100.0 187.061096 6.118 188.081528 3.676 189.077026 19.215 190.06134 35.016998 193.002899 43.546001 198.052841 50.563999 199.060486 50.133999 200.007782 17.061001 202.023239 48.194 202.04393 3.615 205.002914 41.063 207.018661 55.716 210.06572 3.917 213.077042 6.022 214.023361 13.78 220.01326 5.72 222.029678 46.868 232.014297 6.011 234.029831 81.972 262.061188 49.624001 278.049286 4.245 305.059967 7.177 351.065216 5.554 393.073761 25.232 END IONS BEGIN IONS TITLE=CCMSLIB00010144274 PEPMASS=450.13 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=MCE-DRUG NAME=M2698 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2c1ncnc2N[C@H](CN1CCC1)c1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1 INCHIAUX=HXAUJHZZPCBFPN-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144274 SCANS=14550 58.065041 3.49 173.522659 2.908 189.077393 1.963 262.060669 100.0 393.072632 35.123001 450.130005 36.102001 END IONS BEGIN IONS TITLE=CCMSLIB00010144275 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144275 SCANS=14551 46.968307 0.209 46.992809 0.438 48.983997 0.922 51.004078 0.258 52.01825 0.223 53.002266 0.268 53.674271 0.432 53.677536 0.492 54.046448 0.253 61.007263 0.538 61.97921 0.256 62.015102 0.62 62.963219 0.348 63.022942 0.153 64.011887 0.364 64.018158 0.545 64.030746 0.342 67.017807 0.169 67.041618 0.8 67.516693 0.242 72.983917 2.019 73.979164 0.413 74.003662 0.484 74.015152 0.19 75.004059 0.568 75.010284 0.208 75.022919 0.166 77.025993 0.247 78.033821 0.451 80.013077 0.402 84.965088 0.186 87.010284 0.688 88.011856 0.52 88.018127 3.797 89.038589 0.133 91.041656 2.004 95.036507 5.829 96.044373 0.372 96.983925 2.138 97.979179 0.228 99.004097 0.199 99.010284 0.427 99.023537 0.16 100.018143 0.292 102.027489 0.18 105.044647 0.159 106.028702 0.879 106.052521 0.233 107.029205 0.196 108.024361 2.502 108.965111 0.412 108.983902 0.415 110.016258 0.155 111.004097 0.474 111.047882 5.274 112.011864 0.978 112.039253 0.574 114.021263 0.173 115.029037 2.119 116.049469 0.664 117.044868 0.162 118.008713 0.301 118.052551 4.478 119.016472 0.156 119.029167 0.155 120.036995 0.15 120.044373 0.171 122.986931 0.329 123.99482 5.536 124.019302 0.857 125.019737 0.176 125.038574 0.209 126.034828 3.911 126.974548 0.168 127.026268 0.419 127.042809 0.131 128.030548 0.167 128.049713 0.596 128.990189 0.255 129.044724 0.156 130.022385 0.358 130.039856 0.213 131.029205 0.342 132.037018 0.39 133.039551 0.173 133.044815 9.947 133.979218 1.041 134.04007 1.072 134.047546 0.283 135.047623 0.3 135.055267 0.453 136.019333 0.207 136.031967 0.232 137.027161 2.94 138.010437 0.252 138.014969 1.131 139.019562 0.149 139.022797 12.166 140.0495 1.531 142.005386 0.713 142.065399 0.355 144.00116 0.305 144.044418 1.749 145.044891 0.334 146.040039 11.983 146.052658 1.472 146.980728 1.659 147.035324 0.344 147.047882 0.531 148.055786 3.621 148.996201 0.322 149.699875 0.152 149.70546 0.287 149.711136 0.161 149.713547 0.789 149.715897 0.842 149.719742 0.366 149.722107 0.135 149.728683 0.225 149.99791 7.433 150.034958 0.924 150.042435 0.256 150.047516 0.213 151.989792 0.4 152.014252 1.279 152.050461 0.143 153.044708 4.967 153.985428 0.822 154.029053 0.393 154.039963 3.639 154.052612 0.2 154.065216 0.132 154.993225 0.437 155.060349 1.365 156.025238 0.562 156.996368 0.687 158.0401 6.624 158.047501 0.223 158.980804 1.838 159.047913 3.897 160.031891 1.345 160.055801 8.345 161.027161 0.596 161.044815 1.377 162.03508 0.351 162.071518 0.882 163.055435 0.511 164.025513 0.549 164.050674 3.003 166.005463 1.574 166.02121 0.866 167.017776 0.257 167.037399 0.626 167.060486 0.415 168.00856 1.513 168.044601 0.162 169.07634 0.373 170.040359 0.149 171.035309 0.245 171.055359 2.209 171.99614 0.318 172.043289 0.523 172.055832 1.373 173.039841 0.138 173.051102 13.64 173.063614 1.24 173.519745 0.454 173.523926 0.615 173.526367 0.554 173.530197 0.472 173.991837 2.219 174.030502 0.136 174.035095 31.752001 174.044312 0.153 174.046753 0.316 174.975922 0.229 174.987 0.299 175.03035 2.771 175.042938 0.858 175.066742 3.151 176.007553 6.917 176.051086 0.38 176.991547 0.315 177.022217 0.153 177.992966 10.193 178.066437 0.592 179.995987 0.463 181.03978 1.572 181.05101 0.195 181.991684 1.221 183.035461 0.961 183.055725 0.463 186.035141 0.722 186.058899 0.208 187.042908 9.781 187.066772 0.926 188.050781 12.791 189.045914 0.385 189.082031 0.433 190.066513 1.379 193.016449 29.726 193.026611 0.229 195.005951 2.428 195.055405 0.72 196.013672 5.441 196.039566 0.262 197.050964 0.248 197.070801 0.433 199.030365 0.596 200.038101 0.408 200.050766 0.414 201.046005 5.652 201.058578 2.19 201.975769 0.281 201.986725 50.546001 201.997925 0.298 202.030258 1.028 202.053833 0.515 203.037659 0.147 203.061798 0.573 204.045746 0.238 209.034698 0.304 213.04599 0.19 214.053864 0.244 215.061935 2.883 216.045853 3.611 217.077682 1.215 219.056793 0.189 220.985336 0.356 221.05336 0.332 221.072556 7.733 222.060379 3.342 222.066437 0.162 223.05043 0.756 227.025528 0.268 228.033188 0.59 229.041077 6.833 229.065262 0.682 230.048676 0.198 236.009338 0.31 236.056046 0.309 241.04097 0.66 242.048828 1.53 242.072449 0.179 243.056717 6.91 244.088409 14.796 245.036118 0.222 246.058426 0.155 247.03624 0.197 247.043747 0.173 247.051559 35.898998 247.066269 0.224 249.06665 0.452 252.026443 2.403 255.043808 0.495 261.067291 2.618 262.098785 3.299 269.998962 0.52 270.033386 0.375 270.045288 0.229 270.050354 0.689 270.053833 0.489 270.067657 100.0 270.081299 0.514 270.084656 0.676 270.089355 0.18 270.135437 0.579 271.024933 0.497 272.032349 0.681 275.046875 1.884 284.016327 0.427 288.070709 0.286 288.078339 21.565001 292.022186 0.393 388.070618 0.785 389.077087 0.367 404.041718 1.573 424.047363 4.785 443.071625 1.465 465.073151 3.246 483.08432 23.17 END IONS BEGIN IONS TITLE=CCMSLIB00010144276 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144276 SCANS=14552 53.674271 0.563 53.677536 0.641 111.047882 6.874 118.052521 1.42 126.034988 3.105 128.049774 0.776 133.0448 1.078 135.047623 0.392 142.065399 0.463 148.055801 4.72 148.996201 0.419 155.060349 1.78 158.040314 0.825 160.055847 2.682 161.044815 1.795 162.071518 1.15 164.05101 0.5 167.037399 0.817 169.07634 0.486 172.055954 0.704 173.051193 3.646 173.519485 0.591 173.523178 0.802 173.527313 0.722 173.530197 0.615 174.035278 5.708 175.066742 4.108 176.007553 9.016 176.051178 0.495 183.055725 0.604 187.042969 1.088 188.050858 7.028 189.082031 0.565 190.066513 1.798 193.016571 20.601 195.005951 3.165 196.013672 7.093 197.070801 0.564 201.045944 2.107 201.986771 65.889 202.031021 0.632 203.061783 0.747 215.062393 1.65 216.045944 4.707 217.077682 1.584 220.985336 0.464 221.05336 0.433 221.072556 10.081 222.060379 4.356 229.041229 3.308 229.065262 0.889 236.009338 0.404 236.056198 0.403 243.056854 7.735 244.088409 19.288 247.051682 46.796001 249.06665 0.589 252.026443 3.132 255.043701 0.646 261.067444 3.412 262.098785 4.301 269.998962 0.678 270.033386 0.489 270.06781 100.0 270.135437 0.754 271.024933 0.647 272.032349 0.888 275.046997 2.456 284.016327 0.556 288.078339 28.110001 292.022186 0.512 388.070618 1.023 389.077087 0.478 404.041718 2.05 424.047363 6.237 443.071625 1.909 465.073151 4.231 483.08432 30.202999 END IONS BEGIN IONS TITLE=CCMSLIB00010144277 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144277 SCANS=14553 111.047874 10.433 118.052521 2.155 126.034988 4.713 128.049774 1.178 133.0448 1.636 135.047623 0.594 142.065399 0.703 148.05574 7.164 148.996201 0.636 155.060349 2.701 158.040314 1.253 160.055847 4.071 161.04483 2.724 162.071518 1.745 164.05101 0.759 167.037613 0.988 169.07634 0.738 172.055954 1.068 173.051193 5.534 173.527573 1.096 174.035278 8.663 175.066818 6.235 176.007538 13.684 176.051178 0.752 183.055725 0.916 187.042969 1.651 188.050858 10.667 189.082031 0.857 190.066589 2.729 193.016617 17.556999 195.005951 4.804 196.013687 5.519 197.070801 0.856 201.045944 3.198 201.986786 100.0 202.031021 0.959 203.061783 1.134 215.062393 2.505 216.045868 7.144 217.077713 2.404 220.985336 0.704 221.05336 0.657 221.072556 15.299 222.060425 6.611 229.041183 5.021 229.065414 1.349 236.056198 0.611 243.05687 11.74 244.08844 20.684 247.051697 71.023003 252.026443 4.753 255.043701 0.98 261.067291 5.179 270.067902 99.973 270.135559 0.63 271.024933 0.982 272.032349 1.347 275.046356 0.641 284.016327 0.844 288.078247 2.604 388.070618 1.552 404.041901 2.817 424.047546 2.771 END IONS BEGIN IONS TITLE=CCMSLIB00010144278 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144278 SCANS=14554 53.674271 1.864 53.677536 2.123 173.519485 1.958 173.52388 2.377 173.527039 2.362 196.013535 3.462 262.098846 3.907 270.067627 3.206 288.078308 42.382 443.072174 6.321 465.074127 3.159 483.08432 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144279 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144279 SCANS=14555 111.047928 0.852 148.056427 0.423 161.044785 0.669 167.037231 0.817 173.522552 0.802 173.530197 0.615 175.066162 0.566 176.007599 2.648 188.050934 0.727 190.066299 0.594 193.016556 20.601 196.013702 7.093 201.986725 35.124001 216.046463 0.709 217.077545 0.486 221.072556 6.021 222.060226 1.486 229.04158 0.404 229.064941 0.417 236.009338 0.404 243.056778 1.313 244.088394 19.288 247.051636 27.528 249.06665 0.589 261.067719 1.604 262.098785 4.301 269.998962 0.678 270.033386 0.489 270.06778 100.0 270.135376 0.754 275.047089 2.456 288.078369 28.110001 292.022186 0.512 389.077087 0.478 404.041565 2.05 424.047333 6.237 443.070038 0.641 465.072906 4.231 END IONS BEGIN IONS TITLE=CCMSLIB00010144280 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144280 SCANS=14556 111.047943 10.433 118.052582 2.155 126.035004 4.713 128.049774 1.178 133.0448 1.636 135.047623 0.594 142.065399 0.703 148.055817 7.164 148.996201 0.636 155.060333 2.701 158.040314 1.253 160.055862 4.071 161.044815 2.724 162.071518 1.745 164.05101 0.759 167.037613 0.988 169.07634 0.738 172.055954 1.068 173.051193 5.534 174.035294 8.663 175.066895 6.235 176.007553 13.684 176.051178 0.752 183.055725 0.916 187.042969 1.651 188.050858 10.667 189.082031 0.857 190.066589 2.729 193.016632 17.556999 195.005844 4.804 196.013763 5.519 197.070801 0.856 201.046127 3.198 201.986786 100.0 202.031021 0.959 203.061783 1.134 215.062241 2.505 216.045853 7.144 217.077759 2.404 220.985336 0.704 221.05336 0.657 221.072556 15.299 222.060425 6.611 229.041092 5.021 229.065414 1.349 236.056198 0.611 243.056839 11.74 244.088409 20.684 247.051666 71.023003 252.026321 4.753 255.043701 0.98 261.067352 5.179 270.067841 99.973 270.135559 0.63 271.024933 0.982 272.032349 1.347 275.046356 0.641 284.016327 0.844 288.078308 2.604 388.070618 1.552 404.041016 2.817 424.046906 2.771 END IONS BEGIN IONS TITLE=CCMSLIB00010144281 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144281 SCANS=14557 53.674271 1.864 53.677536 2.123 173.52388 2.377 196.013535 3.462 262.098846 3.907 270.067627 3.206 288.078369 42.382 443.07254 6.321 465.074127 3.159 483.084351 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144282 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144282 SCANS=14558 111.047928 0.852 148.056427 0.423 161.044785 0.669 167.037231 0.817 173.530518 0.561 175.066162 0.566 176.007507 2.648 188.050934 0.727 190.066299 0.594 193.016571 20.601 196.013748 7.093 201.98674 35.124001 216.046463 0.709 217.077545 0.486 221.072601 6.021 222.060226 1.486 229.04158 0.404 229.064941 0.417 236.009338 0.404 243.056778 1.313 244.088379 19.288 247.05162 27.528 249.06665 0.589 261.067719 1.604 262.098785 4.301 269.998962 0.678 270.067749 100.0 270.135376 0.754 275.047089 2.456 288.078339 28.110001 292.022186 0.512 389.077087 0.478 404.041443 2.05 424.04718 6.237 443.070038 0.641 465.072998 4.231 END IONS BEGIN IONS TITLE=CCMSLIB00010144283 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144283 SCANS=14559 42.033886 3.399 43.041733 1.496 44.049534 11.423 45.235039 1.235 55.017681 14.301 56.049507 4.101 58.065094 41.132999 69.033134 2.033 70.065048 2.704 84.080833 1.595 98.083305 1.683 98.096458 1.265 99.091553 4.282 101.10714 100.0 101.110283 1.428 111.047806 1.537 115.054207 0.924 140.049561 1.013 141.138474 9.811 142.065048 0.831 143.060486 0.757 146.016693 2.236 149.708054 0.744 149.713516 3.069 149.717514 3.154 149.719666 1.911 149.723099 0.779 154.065109 1.006 156.000732 1.2 156.996353 1.245 159.05545 0.598 168.055649 1.238 170.060242 1.093 173.517792 1.812 173.521515 2.274 173.524689 2.458 173.527054 0.826 179.060532 0.836 182.016922 2.351 182.09668 2.229 183.092056 1.584 197.071136 0.7 207.091949 1.506 208.087158 5.732 209.07103 1.325 210.091522 2.204 234.066498 2.499 234.103821 1.07 235.087097 1.394 237.101898 4.306 246.066742 1.542 247.074646 2.154 262.097961 2.498 276.081238 0.872 277.088898 1.837 278.072479 0.845 311.049713 1.817 313.065826 2.856 314.049438 2.194 331.099701 0.595 343.098938 0.626 351.081665 1.809 353.096954 14.125 367.075775 15.694 379.076813 5.457 391.076538 2.992 407.107208 56.466 507.206879 6.519 END IONS BEGIN IONS TITLE=CCMSLIB00010144284 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144284 SCANS=14560 45.235039 2.107 55.017681 24.393 58.064903 13.347 69.033134 3.468 70.064842 2.1 98.083305 2.871 99.091461 4.538 101.106926 100.0 111.047752 2.143 141.13826 9.322 146.016678 3.813 156.000427 2.026 173.517792 3.09 173.520889 3.878 182.016922 4.011 182.09668 3.802 183.092056 2.702 207.091949 2.569 208.087158 9.778 209.07103 2.26 210.091522 3.759 234.066544 4.262 234.103821 1.825 235.087097 2.378 237.101898 7.345 246.066742 2.631 247.074646 3.673 262.097961 4.261 313.066193 4.871 314.049133 3.151 351.081665 3.086 353.096954 24.091999 367.075775 26.768 379.076813 9.307 391.076538 5.104 407.107208 96.310997 507.206879 11.119 END IONS BEGIN IONS TITLE=CCMSLIB00010144285 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144285 SCANS=14561 55.017681 34.669998 58.064938 18.971001 69.033195 4.929 70.064842 2.984 98.083496 3.277 99.091499 6.45 101.107086 100.0 111.047752 3.046 141.138458 9.138 146.016678 5.42 156.000427 2.879 173.517792 4.392 182.016922 5.701 182.09668 5.404 183.092056 3.841 207.091949 3.651 208.087158 13.897 209.07103 3.213 210.091522 5.343 234.066544 6.058 234.103821 2.594 235.087097 3.38 246.066742 3.739 247.074646 5.221 262.097961 6.056 313.066193 6.923 314.049133 4.478 351.081665 4.386 353.097137 34.242001 367.076599 22.365 379.076843 13.229 391.076538 7.254 407.107239 9.634 END IONS BEGIN IONS TITLE=CCMSLIB00010144286 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144286 SCANS=14562 45.235039 2.107 58.064732 2.565 69.033066 3.445 98.083153 2.871 99.091377 2.003 101.106834 100.0 141.138092 7.969 173.519943 3.621 237.101898 7.345 353.096191 5.513 367.075409 26.768 379.076721 2.021 407.107117 96.310997 END IONS BEGIN IONS TITLE=CCMSLIB00010144287 PEPMASS=507.207 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=MCE-DRUG NAME=451492-95-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144287 SCANS=14563 98.083305 2.954 101.106903 72.216003 141.13826 10.55 173.521759 4.389 367.075623 20.955999 407.1073 100.0 507.206879 12.585 END IONS BEGIN IONS TITLE=CCMSLIB00010144288 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144288 SCANS=14564 42.033848 0.216 43.028999 0.588 44.013119 0.184 45.566246 1.196 45.568832 1.133 50.01511 1.622 51.022923 1.669 56.049316 0.41 57.013454 1.139 57.044544 19.686001 57.047916 0.565 59.029072 0.244 63.022854 0.96 65.002098 0.286 66.009911 0.338 66.03373 0.322 69.013397 1.423 72.055397 2.14 73.063225 0.575 74.066643 0.224 74.07103 21.639999 74.078079 0.289 75.010254 3.778 76.018059 18.356001 76.020218 0.419 81.01339 0.513 83.029045 3.314 86.039871 0.699 87.022812 0.455 94.028671 0.325 96.0243 19.797001 96.027115 0.385 97.031929 0.272 97.044724 0.142 98.039764 0.659 107.02906 2.795 109.044701 0.142 113.038467 0.408 114.03009 0.505 114.034813 100.0 114.036949 0.954 114.039375 0.685 114.043427 2.106 114.048775 1.209 114.053238 1.0 114.058617 0.395 115.054146 0.543 116.0392 0.165 121.010567 0.213 121.030449 0.523 121.044785 0.139 124.019188 9.366 130.065063 0.593 133.044662 18.479 133.047302 0.326 133.050674 0.158 135.024185 0.142 135.047577 0.39 137.05069 0.356 142.023224 0.395 142.02977 70.254997 142.032333 0.742 142.036316 0.566 142.040909 0.621 142.055801 0.456 145.075974 0.314 148.055344 0.897 149.063553 0.608 149.713776 0.347 149.716736 1.347 150.071136 0.624 151.055313 0.332 160.098984 0.349 161.050812 0.678 165.058411 0.998 166.054169 0.442 167.061172 0.329 169.011826 0.513 169.07605 0.334 173.515106 0.248 173.517242 0.28 173.519287 0.433 173.52182 0.444 173.524811 0.554 173.5298 0.278 176.016632 0.396 176.049835 0.361 181.012054 0.311 193.077362 0.294 201.051178 0.173 205.100952 0.585 207.093033 1.216 208.055679 0.559 209.063705 0.137 225.08287 0.423 227.054123 0.65 228.049561 0.194 228.061951 1.833 231.073105 0.668 232.088257 1.038 234.058899 0.334 235.067062 0.657 242.064896 0.222 245.087814 0.335 249.114059 0.445 252.093796 1.24 253.057083 0.473 253.077347 1.555 254.065063 1.63 255.072815 18.870001 255.093002 0.145 256.068237 0.256 256.080963 0.34 257.05246 0.706 257.088501 3.257 260.021576 0.583 266.108887 0.742 268.088989 0.413 269.096741 0.543 271.068146 0.33 272.099579 1.015 273.083344 7.641 275.045502 0.395 275.098999 7.767 276.094574 0.959 289.102295 4.454 290.110016 2.936 291.10379 0.409 304.125549 3.064 311.11026 2.654 319.034546 10.933 329.120483 1.762 336.06076 0.397 337.044891 2.19 346.146851 3.742 350.076416 0.772 354.071259 0.358 368.086731 2.127 410.108795 62.066002 410.235443 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010144289 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144289 SCANS=14565 43.028999 0.588 45.566246 1.196 45.568832 1.133 56.049316 0.41 57.044544 19.686001 57.047916 0.565 72.055397 2.14 73.063225 0.575 74.066643 0.224 74.07103 21.639999 74.078079 0.289 76.017784 1.249 86.039734 0.699 96.024185 3.356 97.031929 0.272 98.039764 0.659 114.034698 100.0 114.04351 2.106 114.048775 1.209 114.053238 1.0 114.058617 0.395 121.030449 0.523 124.01918 9.366 130.065063 0.593 133.044571 3.932 135.047577 0.39 137.05069 0.356 142.029724 65.764 142.040909 0.621 142.055801 0.456 145.075974 0.314 148.055298 0.897 149.063553 0.608 149.717606 1.347 150.071136 0.624 160.098984 0.349 161.050735 0.354 165.058411 0.998 166.054169 0.442 167.061172 0.329 169.011917 0.268 169.07605 0.334 173.515106 0.248 173.517242 0.28 173.519287 0.433 173.521545 0.392 173.525467 0.554 173.5298 0.278 176.016663 0.396 176.049835 0.361 181.012222 0.311 193.077362 0.294 205.100952 0.585 207.093033 1.216 225.08287 0.423 228.061966 1.833 231.073105 0.668 232.088257 1.038 235.067413 0.502 245.087814 0.335 249.114059 0.445 252.093796 1.24 253.077347 1.555 254.065186 0.652 255.07283 18.870001 256.081085 0.34 257.053131 0.581 257.088501 3.257 260.022034 0.304 266.108887 0.742 268.088989 0.413 269.096741 0.543 271.068329 0.33 272.099579 1.015 273.083344 7.641 275.045807 0.395 275.098999 7.767 276.094574 0.959 289.102295 4.454 290.110016 2.936 291.10379 0.409 304.125549 3.064 311.11026 2.654 319.034607 10.933 329.120483 1.762 336.06076 0.397 337.044891 2.19 346.146851 3.742 350.076416 0.772 354.071259 0.358 368.086731 2.127 410.108795 62.066002 410.235443 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010144290 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144290 SCANS=14566 43.0289 0.588 56.049202 0.41 57.044453 19.686001 57.047916 0.565 72.055283 1.673 73.063118 0.575 74.070908 15.166 74.078079 0.289 76.017784 1.249 86.039734 0.699 96.024094 3.356 97.031929 0.272 98.03968 0.659 114.034637 100.0 114.04351 2.106 114.048775 1.209 114.053238 1.0 114.058617 0.395 121.030251 0.367 124.019012 4.819 130.065063 0.593 133.04454 3.932 135.047577 0.39 137.050797 0.355 142.029617 50.342999 142.040909 0.621 142.055359 0.382 145.075974 0.314 148.055252 0.897 149.063553 0.608 150.070969 0.553 160.098984 0.349 161.050735 0.354 165.058365 0.799 169.011917 0.268 169.07605 0.334 173.521545 0.392 173.525467 0.554 176.016663 0.396 181.012222 0.311 193.077362 0.294 205.100662 0.353 207.093124 1.216 225.08287 0.423 228.061966 1.833 231.073105 0.668 232.088181 0.662 235.067413 0.502 249.11409 0.434 252.093933 1.24 253.077713 1.222 254.065186 0.652 255.072998 14.979 256.081085 0.34 257.053131 0.581 257.088593 2.009 260.022034 0.304 266.10849 0.435 268.088989 0.413 269.096741 0.543 271.068329 0.33 272.100159 0.778 273.084412 0.742 275.045807 0.395 276.09491 0.479 289.102295 1.097 311.110748 0.506 319.035339 1.629 END IONS BEGIN IONS TITLE=CCMSLIB00010144291 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144291 SCANS=14567 45.566246 1.927 45.568832 1.825 57.04459 1.758 72.055435 0.539 74.066643 0.361 74.071045 6.079 114.034752 0.552 142.029633 4.655 149.717606 2.17 173.515106 0.399 173.5298 0.448 255.072708 1.665 273.08313 6.503 275.098907 12.514 289.102661 0.706 290.109711 3.47 304.125244 2.425 311.110168 0.699 319.034363 1.619 329.120392 2.839 337.044861 3.529 346.146912 6.029 350.075806 0.379 354.071259 0.577 368.086731 3.426 410.108795 100.0 410.235443 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010144292 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144292 SCANS=14568 43.02916 0.569 56.049438 0.581 57.044655 25.108999 72.055481 3.254 73.06337 0.662 74.071121 32.904999 96.024391 2.291 98.039902 0.641 114.034866 50.801998 121.030586 0.795 124.019272 14.241 133.044907 0.538 137.050583 0.542 142.0298 100.0 142.056168 0.694 148.055435 0.521 150.071274 0.948 165.058441 1.518 166.054169 0.671 167.061172 0.5 173.517242 0.426 173.519287 0.659 176.049835 0.549 205.10112 0.89 207.092865 1.129 228.061935 0.807 232.088318 1.578 245.087814 0.509 249.114029 0.676 252.093567 1.165 253.077057 2.365 255.072708 28.694 257.088409 4.952 266.1091 1.129 272.099152 1.544 273.083344 11.619 275.099152 5.311 276.094391 1.458 289.102234 6.772 290.110229 4.464 291.10379 0.623 304.125702 4.658 311.110168 4.036 319.034515 16.625 329.120575 2.359 336.06076 0.603 337.044922 3.273 346.146545 1.155 350.076599 1.174 410.109222 1.665 END IONS BEGIN IONS TITLE=CCMSLIB00010144293 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144293 SCANS=14569 43.0289 0.588 56.049202 0.41 57.044449 19.686001 57.047916 0.565 57.049477 0.441 72.055283 1.673 73.063118 0.575 74.0709 15.166 74.078079 0.289 76.017784 1.249 86.039734 0.699 96.024086 3.356 97.031929 0.272 98.03968 0.659 114.034637 100.0 114.04351 2.106 114.048775 1.209 114.053238 1.0 114.058617 0.395 121.030251 0.367 124.019012 4.819 130.065063 0.593 133.04454 3.932 135.047577 0.39 137.050797 0.355 142.029617 50.342999 142.040909 0.621 142.055359 0.382 145.075974 0.314 148.055252 0.897 149.063553 0.608 150.070969 0.553 160.098984 0.349 161.050735 0.354 165.058365 0.799 169.011917 0.268 169.07605 0.334 173.525467 0.554 176.016663 0.396 181.012222 0.311 193.077362 0.294 205.100662 0.353 207.093124 1.216 225.08287 0.423 228.061966 1.833 231.073105 0.668 232.088181 0.662 235.067413 0.502 249.11409 0.434 252.093933 1.24 253.077713 1.222 254.065186 0.652 255.073029 14.979 256.081085 0.34 257.053131 0.581 257.088593 2.009 260.022034 0.304 266.10849 0.435 268.088989 0.413 269.096741 0.543 271.068329 0.33 272.100159 0.778 273.084412 0.742 275.045807 0.395 276.09491 0.479 289.102295 1.097 311.110748 0.506 319.035339 1.629 END IONS BEGIN IONS TITLE=CCMSLIB00010144294 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144294 SCANS=14570 45.566246 1.927 45.568832 1.825 57.04459 1.758 72.055435 0.539 74.066643 0.361 74.071053 6.079 114.034752 0.552 142.029633 4.655 173.515106 0.399 255.072708 1.665 273.08313 6.503 275.098938 12.514 289.102661 0.706 290.109711 3.47 304.125244 2.425 311.110168 0.699 319.034363 1.619 329.120392 2.839 337.044861 3.529 346.146912 6.029 350.075806 0.379 354.071259 0.577 368.086731 3.426 410.108765 100.0 410.235443 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010144295 PEPMASS=410.109 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=MCE-DRUG NAME=Verubecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1 INCHIAUX=YHYKUSGACIYRML-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144295 SCANS=14571 43.02916 0.569 56.049438 0.581 57.04467 25.108999 72.055481 3.254 73.06337 0.662 74.071136 32.904999 96.024391 2.291 98.039902 0.641 114.034889 50.801998 121.030586 0.795 124.019272 14.241 133.044907 0.538 137.050583 0.542 142.029816 100.0 142.056168 0.694 148.055435 0.521 150.071274 0.948 165.058441 1.518 166.054169 0.671 167.061172 0.5 173.519287 0.659 176.049835 0.549 205.10112 0.89 207.092865 1.129 228.061935 0.807 232.088318 1.578 245.087814 0.509 249.114029 0.676 252.093567 1.165 253.077057 2.365 255.072693 28.694 257.08844 4.952 266.1091 1.129 272.099152 1.544 273.083313 11.619 275.099091 5.311 276.094391 1.458 289.102203 6.772 290.110077 4.464 291.10379 0.623 304.125702 4.658 311.110168 4.036 319.034454 16.625 329.120575 2.359 336.06076 0.603 337.044922 3.273 346.146545 1.155 350.076599 1.174 410.109222 1.665 END IONS BEGIN IONS TITLE=CCMSLIB00010144296 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144296 SCANS=14572 51.022903 1.365 52.018147 0.43 54.033798 0.372 56.762035 0.253 57.566914 0.543 57.570255 0.598 64.018105 0.345 65.025894 0.426 66.03373 0.283 74.014977 0.691 75.00396 1.049 78.033684 5.503 79.028954 0.996 79.041451 0.493 81.01339 0.363 87.02282 0.296 93.044548 0.372 94.021225 1.066 96.044304 0.265 98.015007 3.36 99.00396 0.816 102.033722 0.412 103.041451 0.491 104.036797 0.47 104.049187 0.93 105.013405 0.558 105.044571 6.368 109.007126 0.293 110.015038 0.515 111.022781 0.476 116.005508 0.443 117.013382 0.499 118.021187 0.738 119.999504 0.245 120.044182 0.834 121.044739 0.713 122.014984 2.025 122.039871 5.63 123.003937 1.057 123.055191 0.307 128.061996 0.307 129.013412 0.359 129.044571 0.411 130.039841 1.142 131.060074 1.309 131.999222 0.245 133.044693 0.55 134.014893 0.246 135.022842 1.046 136.11174 0.675 137.038696 0.494 138.027451 0.881 138.046265 0.538 139.054092 2.865 140.049423 0.746 141.013428 1.444 142.021286 0.879 145.100967 0.9 146.014969 2.527 147.003922 1.013 147.022766 2.808 148.030472 0.388 149.703247 0.515 149.705704 0.368 149.707794 0.563 149.712967 0.696 149.715897 1.237 149.717758 0.626 149.718964 0.666 149.727631 0.728 149.732544 0.256 151.035278 10.138 152.049316 0.26 153.013397 0.29 153.138382 0.67 155.999313 0.249 156.036743 0.443 157.007126 0.549 157.044647 6.256 158.039886 0.778 158.052475 5.851 161.019501 0.288 162.02739 3.29 163.055191 0.373 163.066803 0.483 164.04303 0.312 165.044617 0.299 166.021164 0.51 167.029068 2.694 167.06012 0.36 168.036926 15.372 168.055664 0.332 169.025818 0.378 171.004013 0.39 172.055618 1.076 173.051056 0.433 173.518845 1.046 173.521576 1.328 173.524033 1.376 173.526978 1.069 175.035294 0.338 175.041489 0.264 176.030731 0.402 177.051056 15.324 179.060486 0.733 180.018143 0.597 181.025986 0.565 182.033859 0.617 183.041641 0.331 185.019608 0.364 185.039688 0.761 185.050888 0.28 186.027512 13.548 186.033493 0.305 186.058777 0.506 187.03537 2.131 187.055435 1.351 187.066467 0.494 188.033173 0.576 188.035187 0.388 188.043137 86.621002 188.050888 0.378 188.053146 0.661 188.061569 2.947 189.050949 4.974 192.055603 0.361 193.025894 0.368 193.063461 0.524 194.059906 0.307 194.071213 1.724 197.019623 11.909 197.050812 0.37 198.027359 0.404 199.036316 0.464 199.066498 4.503 200.0242 1.583 200.029724 0.261 201.032043 19.566999 203.050262 0.543 203.060272 0.65 204.018082 0.785 204.055588 0.294 205.025803 0.328 205.045868 12.104 205.075745 0.263 206.033737 14.632 206.071213 0.62 207.04155 15.484 208.049377 41.349998 209.031998 0.439 211.016541 0.348 212.061859 2.456 213.032242 0.384 213.044678 0.658 213.069626 8.059 214.052536 0.287 214.077484 6.801 215.010269 0.988 215.041534 4.775 215.06041 0.3 216.018112 1.108 217.02597 18.691999 218.021317 0.349 218.033768 0.706 219.02301 1.406 226.027359 0.39 226.039886 0.344 226.077576 27.492001 226.103729 0.471 227.021347 0.668 227.030579 0.27 227.047897 89.546997 227.061096 0.56 227.085175 2.254 227.08812 1.007 228.055389 0.272 230.072098 2.756 231.022552 1.516 231.079056 0.944 234.058884 0.274 235.016373 0.553 236.024445 0.732 237.018295 0.656 237.02095 0.692 237.032196 100.0 237.043594 0.35 237.046341 0.675 238.027557 0.344 238.077469 1.185 239.072662 0.919 240.043762 0.642 241.027206 0.33 241.0634 0.598 246.033554 0.514 251.028702 1.661 251.0849 1.517 252.092865 11.246 253.088394 1.585 255.066223 0.347 256.030426 0.682 256.074249 0.413 257.038391 29.993999 258.089935 0.543 259.097626 0.825 261.069855 0.303 262.077545 0.466 265.037964 1.169 276.080933 1.835 277.044739 7.223 279.104401 4.89 310.058136 0.86 323.060852 0.473 330.064728 1.557 331.067963 0.46 337.069702 1.392 357.07608 1.398 397.087677 0.566 431.091644 0.488 438.097412 0.782 450.09375 0.825 451.097626 1.944 458.102448 4.568 477.097595 0.692 478.10907 1.353 498.117096 0.677 518.120483 25.697001 END IONS BEGIN IONS TITLE=CCMSLIB00010144297 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144297 SCANS=14573 57.566914 1.222 57.570255 1.345 104.049034 2.093 105.04425 1.795 122.039742 5.067 131.059998 2.945 136.11174 1.518 145.100967 2.024 153.138382 1.508 163.066803 1.087 173.518845 2.352 173.521454 2.987 173.524857 2.402 173.527725 2.404 182.034149 1.184 188.043076 53.750999 188.061295 3.828 189.050308 1.527 199.066467 1.523 201.031906 3.838 207.041611 4.032 208.049408 41.438999 212.061951 3.173 213.069641 18.129999 214.077515 12.674 219.02301 3.163 226.077667 26.924999 226.103729 1.06 227.021347 1.503 227.047989 100.0 227.08812 2.266 230.072495 6.201 231.022232 2.013 237.032288 84.181 239.072586 2.068 240.044052 1.445 246.033554 1.156 251.028702 3.736 251.084793 3.413 252.092865 25.298 253.088394 3.565 257.038452 67.472 262.077789 1.048 265.037903 2.63 276.080933 4.129 277.044739 16.247999 279.104401 11.001 310.058136 1.934 323.060852 1.063 330.064728 3.503 331.067963 1.035 337.069702 3.131 357.07608 3.146 397.087677 1.273 431.091644 1.098 438.097412 1.758 450.09375 1.855 451.097626 4.374 458.102448 10.276 477.097595 1.557 478.10907 3.044 498.117096 1.522 518.120483 57.806999 END IONS BEGIN IONS TITLE=CCMSLIB00010144298 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144298 SCANS=14574 104.049034 2.093 105.04425 1.795 122.039742 5.067 131.059998 2.945 136.11174 1.518 145.100967 2.024 153.138382 1.508 163.066803 1.087 173.518234 2.087 173.521454 2.987 173.524857 2.402 173.528107 2.404 182.034149 1.184 188.043076 53.750999 188.061295 3.828 189.050308 1.527 199.066467 1.523 201.031906 3.838 207.041611 4.032 208.049408 41.438999 212.061951 3.173 213.069641 18.129999 214.077515 12.674 219.02301 3.163 226.077667 26.924999 226.103729 1.06 227.021347 1.503 227.047989 100.0 227.08812 2.266 230.072495 6.201 231.022232 2.013 237.032288 84.181 239.072586 2.068 240.044052 1.445 246.033554 1.156 251.028702 3.736 251.084793 3.413 252.092865 25.298 253.088394 3.565 257.038452 67.472 262.077789 1.048 265.037903 2.63 276.080933 4.129 277.044739 16.247999 279.104401 11.001 310.058136 1.934 323.060852 1.063 330.064728 3.503 331.067963 1.035 337.069702 3.131 357.07608 3.146 397.087677 1.273 431.091644 1.098 438.097412 1.758 450.09375 1.855 451.097626 4.374 458.102448 10.276 477.097595 1.557 478.10907 3.044 498.117096 1.522 518.120667 12.222 END IONS BEGIN IONS TITLE=CCMSLIB00010144299 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144299 SCANS=14575 57.566914 2.115 57.570255 2.327 173.519394 4.07 173.527161 2.866 518.120422 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144300 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144300 SCANS=14576 104.049011 1.895 105.044411 1.757 122.039719 5.067 131.060089 2.945 136.111771 1.518 145.101013 1.229 153.138458 1.168 163.066803 1.087 173.528107 2.404 182.034149 1.184 188.043121 53.750999 188.061401 3.828 189.050613 1.527 201.031952 3.783 207.041641 4.032 208.049484 41.438999 212.062256 3.173 213.069656 18.129999 214.077606 12.674 219.022858 3.163 226.077682 26.924999 226.103729 1.06 227.048035 100.0 227.088333 2.266 230.072678 6.201 231.022232 2.013 237.032333 84.181 239.072739 1.947 240.044052 1.445 246.033554 1.156 251.028778 3.108 251.084702 3.413 252.092957 25.298 253.08847 3.565 257.038513 67.472 262.077789 1.048 265.038177 2.63 276.080933 4.129 277.044861 16.247999 279.104492 11.001 310.058136 1.934 323.060852 1.063 330.065247 3.503 331.067963 1.035 337.069824 3.131 357.075897 3.146 397.087372 1.273 431.091644 1.098 438.097412 1.758 450.09375 1.855 451.097992 4.374 458.102692 10.276 477.097595 1.557 478.10907 3.044 498.117096 1.522 518.12085 12.222 END IONS BEGIN IONS TITLE=CCMSLIB00010144301 PEPMASS=518.121 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=MCE-DRUG NAME=Tegobuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144301 SCANS=14577 57.566914 2.115 57.570255 2.327 173.527161 2.866 518.120361 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144302 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144302 SCANS=14578 56.124603 1.528 56.12812 2.178 100.075661 2.804 111.047874 5.71 149.696045 0.536 149.699615 0.478 149.703476 0.925 149.707382 1.146 149.711273 1.633 149.714142 3.268 149.717499 3.765 149.723434 1.355 149.727249 1.018 149.731247 0.841 149.738632 0.455 158.039917 0.767 160.036835 14.265 172.05571 0.54 173.516663 1.408 173.521866 1.977 173.523941 2.048 173.52742 1.773 173.530273 1.631 173.533783 0.805 174.03479 0.597 180.043198 78.890999 183.035248 2.813 185.063477 0.823 199.067535 1.149 200.0504 0.828 201.08226 1.512 210.058746 0.772 212.037918 0.503 213.046463 1.111 216.093903 0.886 223.098267 0.945 225.045898 0.586 226.077225 1.656 227.061646 2.492 228.09314 1.178 239.036377 0.563 239.072952 0.592 242.072159 0.807 250.108719 19.358 252.056702 6.813 253.087906 3.398 254.072174 2.691 254.096008 5.884 255.09166 4.825 256.098877 1.088 266.082855 1.361 267.091858 2.192 268.099213 99.630997 269.107544 3.555 270.11499 29.075001 276.088806 1.258 277.096039 3.528 279.067932 0.751 280.119537 1.086 281.071533 2.645 282.079071 4.287 294.078644 2.512 295.086792 1.826 296.094238 100.0 298.110138 6.462 300.124268 1.037 314.10434 1.231 326.104523 2.147 475.129486 6.01 505.140106 89.967003 592.208374 5.389 END IONS BEGIN IONS TITLE=CCMSLIB00010144303 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144303 SCANS=14579 56.124603 1.528 56.12812 2.178 100.075661 2.804 111.047874 5.71 160.036835 14.265 173.516663 1.408 173.52179 1.977 173.527954 1.773 173.530273 1.631 173.533783 0.805 180.043198 78.890999 199.067535 1.149 201.08226 1.512 213.046463 1.111 216.093903 0.886 223.098267 0.945 226.077225 1.656 227.061691 2.492 228.09314 1.178 242.072083 0.807 250.108719 19.358 252.056717 6.813 253.087845 3.398 254.072144 2.691 254.095978 5.884 255.09166 4.825 256.098877 1.088 266.082855 1.361 267.091858 2.192 268.099213 99.630997 269.107544 3.555 270.11499 29.075001 276.088806 1.258 277.096039 3.528 279.067932 0.751 280.119537 1.086 281.071686 2.645 282.079071 4.287 294.078644 2.512 295.086792 1.826 296.094238 100.0 298.110138 6.462 300.124268 1.037 314.10434 1.231 326.104523 2.147 475.129486 6.01 505.140106 89.967003 592.208374 5.389 END IONS BEGIN IONS TITLE=CCMSLIB00010144304 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144304 SCANS=14580 100.075661 2.804 111.047874 5.71 160.036835 14.265 173.517502 1.408 173.530273 1.631 180.043198 78.890999 199.067535 1.149 201.08226 1.512 213.046463 1.111 216.093903 0.886 223.098267 0.945 226.077225 1.656 227.061691 2.492 228.09314 1.178 242.072083 0.807 250.108719 19.358 252.056717 6.813 253.087845 3.398 254.072144 2.691 254.095978 5.884 255.09166 4.825 256.098877 1.088 266.082855 1.361 267.091858 2.192 268.099213 99.630997 269.107544 3.555 270.11499 29.075001 276.088806 1.258 277.096039 3.528 279.067932 0.751 280.119537 1.086 281.071686 2.645 282.079071 4.287 294.078644 2.512 295.086792 1.826 296.094238 100.0 298.110138 6.462 300.124268 1.037 314.10434 1.231 326.104523 2.147 END IONS BEGIN IONS TITLE=CCMSLIB00010144305 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144305 SCANS=14581 56.124603 1.698 56.12812 2.421 173.51561 1.234 173.527954 1.971 173.533783 0.894 475.129578 3.751 505.140076 100.0 592.208191 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00010144306 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144306 SCANS=14582 173.52179 5.341 268.09845 2.985 296.094238 5.069 475.129456 16.233999 505.140137 100.0 592.209473 2.716 END IONS BEGIN IONS TITLE=CCMSLIB00010144307 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144307 SCANS=14583 100.075661 2.804 111.047882 5.71 160.036804 14.265 173.530273 1.631 180.043198 78.890999 199.067535 1.149 201.08226 1.512 213.046463 1.111 216.093903 0.886 223.098267 0.945 226.077225 1.656 227.061691 2.492 228.09314 1.178 242.072083 0.807 250.108734 19.358 252.056656 6.813 253.087845 3.398 254.072144 2.691 254.095932 5.884 255.091293 4.825 256.098877 1.088 266.082855 1.361 267.091858 2.192 268.099213 99.630997 269.107544 3.555 270.115021 29.075001 276.088806 1.258 277.096039 3.528 279.067932 0.751 280.119537 1.086 281.071686 2.645 282.079132 4.287 294.078644 2.512 295.086792 1.826 296.094238 100.0 298.109985 6.462 300.124268 1.037 314.10434 1.231 326.104523 2.147 END IONS BEGIN IONS TITLE=CCMSLIB00010144308 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144308 SCANS=14584 56.124603 1.698 56.12812 2.421 173.527954 1.971 475.129578 3.751 505.140045 100.0 592.208191 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00010144309 PEPMASS=592.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ACTB-1003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40) INCHIAUX=GZPJCJKUZPUFAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144309 SCANS=14585 268.09845 2.985 296.094177 5.069 475.129089 16.233999 505.140137 100.0 592.209473 2.716 END IONS BEGIN IONS TITLE=CCMSLIB00010144310 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144310 SCANS=14586 41.038654 0.728 42.033913 0.763 43.013439 0.242 43.017879 48.866001 43.021511 0.678 43.023525 0.201 43.054382 0.483 44.044907 0.265 44.049507 52.741001 44.053345 0.675 44.055679 0.245 48.522556 0.164 48.525085 0.166 53.00214 0.251 55.01778 0.091 58.065079 0.098 63.0228 0.08 72.080757 0.2 76.030533 0.048 78.046211 0.042 84.294449 0.153 84.300919 0.136 86.047394 0.102 86.060043 32.366001 86.065132 0.4 86.069534 0.24 86.072418 0.25 86.076401 0.088 86.080193 0.148 86.083931 0.351 86.086479 0.268 86.096275 100.0 86.10128 1.295 86.105789 0.855 86.108543 0.738 86.112251 0.373 86.115685 0.17 86.119156 0.132 87.022736 0.167 89.038399 0.259 90.046196 0.048 91.054047 0.078 95.048943 0.08 98.014854 0.072 99.022888 0.034 102.046188 0.113 111.022682 0.089 113.038422 0.111 115.054062 0.297 116.049324 0.184 117.057137 0.48 126.046188 0.19 128.049316 0.06 128.061798 0.138 128.106979 1.743 134.059875 0.222 135.022888 0.041 137.038376 0.085 139.054062 0.784 140.049301 0.535 140.061874 0.112 141.069702 0.105 149.713455 0.075 149.71579 0.204 149.718597 0.153 150.046204 0.544 151.054031 0.064 152.049042 0.041 152.061844 2.301 152.951401 0.113 153.057144 0.058 153.069656 0.232 161.038361 0.321 162.046188 0.293 163.054016 1.189 164.049316 0.113 164.06189 0.398 165.057114 0.048 165.069733 1.466 165.074631 0.036 166.064987 1.212 166.077545 0.311 167.07283 6.401 167.076218 0.119 167.085464 1.221 168.056885 0.04 168.080826 5.165 169.064636 0.424 170.059845 0.04 173.517578 0.08 173.52182 0.07 173.524094 0.135 173.526443 0.062 174.046265 0.083 176.061935 0.904 177.057205 0.116 177.069839 0.345 178.064987 0.458 178.07753 0.23 179.06015 0.073 179.0728 0.616 180.081009 0.581 181.088608 0.286 182.096542 0.178 184.075577 0.101 188.049271 0.208 189.057098 0.135 190.065018 0.08 191.072754 0.561 192.080719 2.394 193.088669 4.321 194.042587 0.195 194.054871 0.58 194.063309 0.608 194.082687 0.06 194.085617 0.174 194.087997 0.132 194.096451 84.82 194.106628 0.149 194.129196 0.521 194.138596 0.638 194.150558 0.24 194.161942 0.138 195.080093 0.097 196.075455 0.12 208.112076 0.17 209.108276 0.115 210.091751 2.841 210.128281 0.279 211.123306 2.234 218.096909 0.738 220.076096 0.841 222.091675 1.228 223.099823 0.093 235.099426 0.168 235.123444 0.447 236.05246 0.103 236.107346 17.306 236.14003 0.341 236.142868 0.985 236.148331 0.291 236.16478 0.095 250.086716 0.18 252.102173 0.802 252.137512 0.195 253.110229 0.074 253.133759 14.466 253.167587 0.592 253.179611 0.11 260.1073 0.391 264.102142 0.392 265.110107 0.392 277.134155 0.186 278.046082 0.148 278.060577 0.098 278.117889 22.773001 278.148041 0.691 278.176666 0.08 278.189392 0.169 294.147156 0.193 294.177002 0.157 295.144196 27.66 295.180756 8.467 295.205505 0.139 320.163788 0.13 337.068298 0.151 337.094788 0.502 337.114227 0.291 337.190826 74.212997 337.267181 0.508 337.28598 0.57 337.314697 0.216 337.339233 0.114 END IONS BEGIN IONS TITLE=CCMSLIB00010144311 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144311 SCANS=14587 41.038654 0.728 42.033913 0.763 43.013439 0.242 43.017883 48.866001 43.021511 0.678 43.023525 0.201 43.054382 0.483 44.044907 0.265 44.049507 52.741001 44.053345 0.675 44.055679 0.245 48.522556 0.164 48.525372 0.166 53.00214 0.251 55.01778 0.091 58.065079 0.098 72.080757 0.2 84.294449 0.153 84.300919 0.136 86.047394 0.102 86.060051 32.366001 86.065132 0.4 86.069534 0.24 86.072418 0.25 86.076401 0.088 86.080193 0.148 86.083931 0.351 86.086479 0.268 86.096275 100.0 86.10128 1.295 86.105789 0.855 86.108543 0.738 86.112251 0.373 86.115685 0.17 86.119156 0.132 128.106979 1.743 149.718674 0.153 152.951401 0.113 165.070618 0.111 166.065308 0.212 167.073151 0.891 167.086075 0.515 168.080948 5.165 173.517578 0.08 173.522095 0.085 177.069977 0.171 180.081039 0.581 181.088608 0.286 182.096542 0.178 192.081238 0.825 193.088867 4.321 194.042587 0.195 194.054871 0.58 194.063309 0.608 194.096542 84.82 194.129196 0.521 194.138596 0.638 194.150558 0.24 194.161942 0.138 208.112076 0.17 209.108276 0.115 210.091766 2.841 210.128281 0.279 211.123322 2.234 218.096909 0.738 220.076096 0.841 222.091675 1.228 223.099823 0.093 235.099426 0.168 235.123657 0.447 236.05246 0.103 236.107407 17.306 236.14003 0.341 236.142776 0.985 236.148331 0.291 236.16478 0.095 250.086716 0.18 252.102173 0.802 252.137512 0.195 253.110229 0.074 253.133774 14.466 253.167587 0.592 253.179611 0.11 260.107361 0.391 264.102142 0.392 265.110107 0.392 277.134155 0.186 278.046082 0.148 278.060577 0.098 278.117889 22.773001 278.148041 0.691 278.176666 0.08 278.189392 0.169 294.147156 0.193 294.177002 0.157 295.144196 27.66 295.180756 8.467 295.205505 0.139 320.163788 0.13 337.068298 0.151 337.094788 0.502 337.114227 0.291 337.190826 74.212997 337.267181 0.508 337.28598 0.57 337.314697 0.216 337.339233 0.114 END IONS BEGIN IONS TITLE=CCMSLIB00010144312 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144312 SCANS=14588 41.038631 0.896 42.03389 0.94 43.013439 0.298 43.017872 60.153999 43.019756 0.904 43.021236 0.835 43.022144 0.473 43.023525 0.248 43.05426 0.595 44.044907 0.327 44.049496 64.922997 44.051445 0.875 44.052982 0.831 44.053917 0.527 44.055401 0.301 48.522556 0.187 48.52536 0.205 53.002125 0.309 55.01778 0.112 58.065079 0.12 72.080757 0.247 86.047394 0.126 86.059982 23.957001 86.06514 0.35 86.069534 0.296 86.072021 0.156 86.076401 0.108 86.096291 42.057999 86.101372 0.569 86.105766 0.455 86.108459 0.284 86.112267 0.152 128.10704 0.292 152.95105 0.119 165.070618 0.137 166.065308 0.261 167.072952 1.096 167.086075 0.634 168.080826 6.358 173.522095 0.104 177.069977 0.211 180.080917 0.716 181.088531 0.352 182.096237 0.219 192.0811 1.016 193.088791 5.319 194.05455 0.635 194.062943 0.425 194.09639 100.0 194.128647 0.641 194.138275 0.7 194.150711 0.295 208.111877 0.209 210.091522 0.721 210.12825 0.137 211.122635 0.183 218.096725 0.908 220.075943 1.035 222.091614 1.511 235.09906 0.206 235.12352 0.211 236.107208 3.432 236.143417 0.247 250.08638 0.221 253.133728 0.325 260.107178 0.344 264.101959 0.483 278.117859 0.754 END IONS BEGIN IONS TITLE=CCMSLIB00010144313 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144313 SCANS=14589 43.017902 0.289 43.054691 0.147 44.049538 4.488 84.294449 0.153 84.300919 0.136 86.060066 9.966 86.065102 0.093 86.09626 100.0 86.101295 1.295 86.105782 0.855 86.108452 0.738 86.112289 0.373 86.119156 0.132 128.106903 1.743 149.718674 0.153 194.096512 3.383 210.091492 0.388 211.123093 0.752 235.123428 0.104 236.107178 12.62 236.14003 0.341 236.148331 0.291 252.101837 0.802 252.137024 0.195 253.133575 14.466 253.167404 0.592 253.179611 0.11 277.133911 0.186 278.046082 0.148 278.060577 0.098 278.117676 22.773001 278.148102 0.691 278.176666 0.08 278.189392 0.169 294.147156 0.193 294.177002 0.157 295.144165 27.66 295.180725 8.467 295.205505 0.139 320.163788 0.13 337.068298 0.151 337.094788 0.502 337.114227 0.291 337.190826 74.212997 337.267181 0.508 337.28598 0.57 337.314697 0.216 337.339233 0.114 END IONS BEGIN IONS TITLE=CCMSLIB00010144314 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144314 SCANS=14590 41.038696 0.512 42.033951 0.573 43.017899 32.688 43.019791 0.42 43.022228 0.307 43.054432 0.312 44.049522 46.007999 44.051468 0.537 44.053024 0.418 44.054031 0.421 44.056499 0.098 48.522556 0.193 48.525383 0.195 53.002174 0.138 86.060081 38.159 86.065132 0.471 86.072617 0.294 86.080193 0.174 86.083931 0.414 86.086479 0.317 86.096298 90.525002 86.101227 1.4 86.105804 0.67 86.108673 0.741 86.112175 0.276 86.115685 0.2 128.107071 1.545 152.951691 0.134 167.074081 0.231 168.081116 4.075 173.517578 0.095 180.081467 0.183 181.088806 0.135 182.096909 0.174 192.081558 0.418 193.089096 1.743 194.042587 0.23 194.055161 0.684 194.063522 0.717 194.096695 100.0 194.13031 0.305 194.13887 0.752 194.15036 0.238 194.161942 0.163 208.11235 0.151 209.108276 0.135 210.091858 3.35 210.128296 0.329 211.123444 2.633 218.097137 0.72 220.076691 0.243 222.091904 0.347 223.099823 0.109 235.099777 0.198 235.123764 0.527 236.05246 0.122 236.107605 20.403 236.142639 1.161 236.16478 0.112 250.087524 0.087 252.102814 0.5 252.138397 0.128 253.110229 0.088 253.134216 7.77 253.168015 0.313 260.107483 0.462 264.102692 0.164 265.110107 0.462 277.134399 0.201 278.118408 11.076 278.147888 0.381 295.144806 1.109 295.18158 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010144315 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144315 SCANS=14591 41.026001 0.185 42.033836 36.643002 43.041679 0.232 44.04948 1.884 54.033802 0.281 55.041618 0.329 56.049423 2.648 57.05724 0.287 58.065056 0.937 60.030491 0.388 67.041481 0.171 68.049347 0.259 69.044579 0.379 70.064896 100.0 70.06839 1.597 70.071732 1.286 71.072845 0.128 82.064896 0.558 83.060204 2.763 84.080536 0.152 85.075867 0.19 97.075882 1.112 98.083664 9.641 111.091492 0.475 112.099373 0.277 113.107048 87.234001 113.109253 1.038 113.111763 0.737 113.115356 1.685 113.120949 0.887 113.125252 0.771 113.130714 0.378 141.101791 0.497 149.716888 0.269 173.516251 0.379 173.525391 0.576 540.259888 16.219 END IONS BEGIN IONS TITLE=CCMSLIB00010144316 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144316 SCANS=14592 42.033733 2.224 60.030491 0.445 70.064781 76.676003 70.069069 1.83 70.071732 1.475 82.064751 0.388 83.059799 0.386 98.083511 7.552 111.091637 0.321 113.106934 100.0 113.115448 1.932 113.120949 1.017 113.125252 0.884 113.130714 0.433 141.101791 0.57 173.516251 0.434 173.525391 0.66 540.259888 18.591999 END IONS BEGIN IONS TITLE=CCMSLIB00010144317 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144317 SCANS=14593 42.033733 2.9 70.064781 100.0 70.069069 2.387 70.071732 1.923 70.073715 0.876 82.064751 0.506 83.059799 0.504 98.083511 9.849 111.091637 0.418 113.106995 47.115002 113.115059 0.825 173.517105 0.566 END IONS BEGIN IONS TITLE=CCMSLIB00010144318 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144318 SCANS=14594 70.064804 15.292 98.083542 1.092 113.106972 100.0 113.115448 1.932 113.12114 1.017 113.125252 0.884 113.130714 0.433 141.101852 0.458 173.525391 0.66 540.261169 3.432 END IONS BEGIN IONS TITLE=CCMSLIB00010144319 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144319 SCANS=14595 60.030491 1.472 70.064629 4.949 113.10672 100.0 113.115875 1.898 113.120552 1.61 141.101746 1.884 173.515213 1.194 540.259644 61.495998 END IONS BEGIN IONS TITLE=CCMSLIB00010144320 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144320 SCANS=14596 58.064922 89.913002 68.049187 26.566999 80.049225 8.368 82.064781 4.848 86.059708 100.0 100.075348 6.799 143.117538 16.573999 148.055313 11.359 149.703583 2.378 149.708298 4.441 149.710861 3.847 149.713898 14.304 149.717758 13.863 149.72049 6.847 149.723419 4.491 149.727875 2.405 171.112686 9.233 173.515091 5.78 173.5215 6.969 173.524017 12.871 173.526855 4.906 173.530838 7.484 173.53331 5.747 233.108292 4.491 235.1241 5.944 282.096313 4.787 283.104065 4.456 295.10379 6.434 297.120026 18.523001 382.173126 18.878 467.225342 36.554001 552.275635 4.92 637.329834 13.875 END IONS BEGIN IONS TITLE=CCMSLIB00010144321 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144321 SCANS=14597 58.064877 89.913002 68.049133 26.566999 80.049225 8.368 82.064781 4.848 86.059654 100.0 100.075348 6.799 143.117538 16.573999 148.055252 11.359 171.112686 9.233 173.515091 5.78 173.530838 7.484 173.53331 5.747 233.108292 4.491 235.1241 5.944 282.096558 4.787 283.104065 4.456 295.10379 6.434 297.120087 18.523001 382.173126 18.878 467.225525 36.554001 552.275635 4.92 637.329834 13.875 END IONS BEGIN IONS TITLE=CCMSLIB00010144322 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144322 SCANS=14598 58.064888 89.913002 68.049133 26.566999 80.049225 8.368 82.064781 4.848 86.059654 100.0 100.075363 6.799 148.055252 11.359 233.109146 4.491 282.096558 4.787 283.104065 4.456 295.10379 6.434 297.120087 18.523001 END IONS BEGIN IONS TITLE=CCMSLIB00010144323 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144323 SCANS=14599 58.06485 99.825996 86.059677 36.847 100.075325 12.154 143.117538 45.34 171.112686 25.257 173.515091 15.812 173.53331 15.721 233.107346 11.09 235.1241 16.261 382.173126 51.641998 467.225525 100.0 552.275635 13.459 637.330322 37.956001 END IONS BEGIN IONS TITLE=CCMSLIB00010144325 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144325 SCANS=14601 41.026073 0.271 41.77021 0.171 41.772369 0.137 42.033932 1.229 43.01791 0.086 44.049561 0.982 45.033554 0.072 55.054291 0.129 56.046421 0.119 56.049526 10.532 57.057331 0.139 58.065182 0.883 63.022942 0.105 65.038559 0.175 68.049507 0.177 70.028809 0.477 70.065132 2.875 72.044411 0.548 72.080772 3.589 72.085609 0.123 74.015099 0.148 74.060219 0.147 75.022949 0.109 76.030762 0.083 77.038574 0.068 78.046326 0.17 82.065094 0.624 83.060501 0.177 84.068237 0.596 84.080811 0.222 84.29483 0.134 84.300705 0.121 85.076363 0.182 86.060066 2.086 87.022873 0.162 89.038589 0.119 91.054253 0.182 95.049133 0.115 96.080589 0.123 97.076042 0.707 98.015144 0.21 98.060043 2.296 99.091698 13.54 99.097816 0.202 100.071991 0.076 100.075714 48.450001 100.07962 0.117 100.082039 0.885 100.087967 0.425 100.091187 0.463 100.095497 0.17 102.046379 0.293 102.091621 0.135 105.069885 0.088 107.049072 0.385 111.022881 0.107 113.038712 0.079 113.107414 0.337 114.091316 0.202 115.054222 0.904 117.057266 0.11 125.107315 2.333 126.046379 0.53 127.123222 0.111 128.062042 1.084 132.080872 0.144 137.038559 0.117 139.054214 0.511 141.069855 0.571 141.102325 0.273 142.110336 0.245 143.091415 0.175 143.112747 0.121 143.11795 38.754002 143.124664 0.142 143.139191 0.241 143.144287 0.345 146.060104 2.592 149.709183 0.151 149.712875 0.192 149.715744 0.477 149.719147 0.169 149.722748 0.138 149.724304 0.12 149.730042 0.066 150.024292 0.129 150.046463 1.146 151.054276 0.143 152.062088 6.956 158.060333 0.165 161.038635 0.391 162.046432 0.42 163.05426 1.509 164.062027 0.306 165.070007 7.222 165.074188 0.08 166.077911 1.945 167.042725 0.199 167.052185 0.584 167.059158 0.386 167.069107 0.171 167.077316 0.12 167.085709 100.0 167.112335 0.678 167.119019 0.825 167.128769 0.28 167.137558 0.129 168.089355 0.194 169.064957 0.539 173.084091 0.157 173.516418 0.111 173.521606 0.127 173.524063 0.294 173.526733 0.12 173.531738 0.165 173.533981 0.125 176.062241 0.583 177.070053 0.216 178.077835 0.447 184.076096 0.42 193.101364 1.174 231.058533 0.159 238.123032 0.285 248.107468 0.085 264.138489 4.496 288.171051 1.188 293.165192 2.077 337.095306 0.485 337.114838 0.181 337.191101 75.029999 337.266785 0.611 337.28595 0.548 337.313171 0.185 338.1922 0.154 338.195587 0.175 482.243469 5.405 END IONS BEGIN IONS TITLE=CCMSLIB00010144326 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144326 SCANS=14602 41.77021 0.171 41.772369 0.137 42.03421 0.119 44.049561 0.626 56.046421 0.119 56.049541 3.714 58.065182 0.883 68.049507 0.177 70.028816 0.477 70.065125 2.875 72.044426 0.548 72.080765 3.589 72.085609 0.123 74.060219 0.147 82.065086 0.624 83.060555 0.177 84.06826 0.596 84.080811 0.222 84.29483 0.134 84.300705 0.121 85.076363 0.182 86.060051 2.086 96.080589 0.123 97.076042 0.707 98.060036 2.296 99.09169 13.54 99.097816 0.202 100.075706 48.450001 100.082039 0.885 100.087967 0.425 100.091187 0.463 100.095497 0.17 102.091621 0.135 107.049072 0.385 113.107414 0.337 114.091316 0.202 115.054688 0.159 125.107307 2.333 127.123222 0.111 132.080872 0.144 141.102325 0.273 142.110336 0.245 143.091415 0.175 143.117935 38.754002 143.139191 0.241 143.144287 0.345 146.060089 2.592 150.024292 0.129 152.06221 4.341 158.060333 0.165 165.070099 5.857 166.078064 1.866 167.042725 0.199 167.052185 0.584 167.059158 0.386 167.069107 0.171 167.085724 100.0 167.112335 0.678 167.119019 0.825 167.128769 0.28 167.137558 0.129 168.089355 0.194 169.065109 0.204 173.084091 0.157 173.516418 0.111 173.523712 0.294 173.531738 0.165 173.533981 0.125 178.077927 0.342 184.076096 0.42 193.101425 1.174 231.058533 0.159 238.123032 0.285 264.13855 4.354 288.171051 1.188 293.1651 2.077 337.095306 0.485 337.114838 0.181 337.191101 75.029999 337.266785 0.611 337.28595 0.548 337.313171 0.185 338.1922 0.154 338.195587 0.175 482.243469 5.405 END IONS BEGIN IONS TITLE=CCMSLIB00010144327 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144327 SCANS=14603 41.77021 0.171 41.772369 0.137 42.03421 0.119 44.049561 0.626 56.046421 0.119 56.049541 3.714 58.065182 0.883 68.049507 0.177 70.028816 0.477 70.065125 2.875 72.044426 0.548 72.080765 3.589 72.085609 0.123 74.060219 0.147 82.065086 0.624 83.060555 0.177 84.06826 0.596 84.080811 0.222 85.076363 0.182 86.060051 2.086 96.080589 0.123 97.076042 0.707 98.060036 2.296 99.091698 13.54 99.097816 0.202 100.075706 48.450001 100.082039 0.885 100.087967 0.425 100.091187 0.463 100.095497 0.17 102.091621 0.135 107.049217 0.248 113.107414 0.337 114.091316 0.202 115.054688 0.159 125.107346 2.333 127.123222 0.111 132.080872 0.144 141.102478 0.273 142.110336 0.245 143.117981 38.754002 143.139191 0.241 143.144348 0.345 146.06015 2.592 150.024292 0.129 152.06221 4.341 158.060333 0.165 165.070099 5.857 166.078064 1.866 167.042725 0.199 167.052185 0.584 167.059158 0.386 167.085724 100.0 167.112335 0.678 167.119019 0.825 167.128769 0.28 167.137558 0.129 168.089355 0.194 169.065109 0.204 173.084091 0.157 173.516418 0.111 173.52182 0.253 173.533981 0.125 178.077927 0.342 184.076096 0.42 193.101425 1.174 238.123032 0.285 264.138641 4.354 293.164978 0.366 337.19162 0.975 END IONS BEGIN IONS TITLE=CCMSLIB00010144328 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144328 SCANS=14604 72.080688 0.264 84.29483 0.178 84.300705 0.161 99.091644 1.863 100.075661 2.742 107.049194 0.497 125.107185 1.06 141.102112 0.274 143.091415 0.233 143.117905 41.092999 143.144211 0.329 146.060059 1.621 167.069107 0.229 167.085693 14.999 173.523727 0.391 184.07608 0.237 231.058884 0.212 264.138397 2.97 288.171173 1.583 293.165192 2.768 337.095215 0.647 337.191071 100.0 337.266785 0.814 337.285889 0.73 337.313171 0.247 338.195587 0.233 482.24295 0.687 END IONS BEGIN IONS TITLE=CCMSLIB00010144329 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144329 SCANS=14605 107.048859 0.892 143.117554 5.565 146.059708 0.66 167.085541 1.924 173.525467 0.632 173.531738 0.382 231.058197 0.37 264.138275 0.341 288.170868 1.688 293.164795 1.019 337.095459 0.631 337.114838 0.419 337.191162 100.0 337.286072 0.76 338.1922 0.357 482.24353 12.53 END IONS BEGIN IONS TITLE=CCMSLIB00010144330 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144330 SCANS=14606 41.77021 0.171 41.772369 0.137 42.03421 0.119 44.049561 0.626 56.046421 0.119 56.049541 3.714 58.065182 0.883 68.049507 0.177 70.028816 0.477 70.065125 2.875 72.044426 0.548 72.080765 3.589 72.085609 0.123 74.060219 0.147 82.065086 0.624 83.060555 0.177 84.06826 0.596 84.080811 0.222 85.076363 0.182 86.060051 2.086 96.080589 0.123 97.076042 0.707 98.060036 2.296 99.091698 13.54 99.097816 0.202 100.075714 48.450001 100.082039 0.885 100.087967 0.425 100.091187 0.463 100.095497 0.17 102.091621 0.135 107.049217 0.248 113.107414 0.337 114.091316 0.202 115.054688 0.159 125.107346 2.333 127.123222 0.111 132.080872 0.144 141.102478 0.273 142.110336 0.245 143.117981 38.754002 143.139191 0.241 143.144348 0.345 146.06015 2.592 150.024292 0.129 152.06221 4.341 158.060333 0.165 165.070099 5.857 166.078064 1.866 167.042725 0.199 167.052185 0.584 167.059158 0.386 167.085724 100.0 167.112335 0.678 167.119019 0.825 167.128769 0.28 167.137558 0.129 168.089355 0.194 169.065109 0.204 173.084091 0.157 173.516418 0.111 173.533981 0.125 178.077927 0.342 184.076096 0.42 193.101425 1.174 238.123032 0.285 264.138641 4.354 293.164978 0.366 337.19162 0.975 END IONS BEGIN IONS TITLE=CCMSLIB00010144331 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144331 SCANS=14607 72.080688 0.264 84.29483 0.178 84.300705 0.161 99.091644 1.863 100.075661 2.742 107.049194 0.497 125.107185 1.06 141.102112 0.274 143.091415 0.233 143.117905 41.092999 143.144211 0.329 146.060059 1.621 167.069107 0.229 167.085709 14.999 173.523224 0.304 184.07608 0.237 231.058884 0.212 264.138397 2.97 288.171173 1.583 293.165192 2.768 337.095215 0.647 337.191071 100.0 337.266785 0.814 337.285889 0.73 337.313171 0.247 338.195587 0.233 482.24295 0.687 END IONS BEGIN IONS TITLE=CCMSLIB00010144332 PEPMASS=482.244 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=MCE-DRUG NAME=Dofequidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3c2cccn3)CC1 INCHI=InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2 INCHIAUX=KLWUUPVJTLHYIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144332 SCANS=14608 107.048859 0.892 143.117554 5.565 146.059708 0.66 167.085541 1.924 173.531738 0.382 231.058197 0.37 264.138275 0.341 288.170868 1.688 293.164795 1.019 337.095459 0.631 337.114838 0.419 337.191132 100.0 337.286072 0.76 338.1922 0.357 482.24353 12.53 END IONS BEGIN IONS TITLE=CCMSLIB00010144333 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144333 SCANS=14609 41.03846 1.011 43.017693 38.339001 43.019875 1.675 43.054089 1.559 44.049374 40.469002 44.051613 1.73 86.059814 19.726 86.096298 100.0 86.101082 1.03 87.022545 0.842 115.054008 0.853 116.049774 0.83 117.057144 1.52 126.046593 0.737 128.107056 2.368 139.053925 2.458 140.049286 1.906 149.70546 0.998 149.708481 0.81 149.710297 1.436 149.713303 1.822 149.716324 2.168 149.720322 1.581 149.723282 1.217 150.046265 1.62 151.054153 1.025 152.061752 7.003 153.069565 0.847 163.054138 3.3 164.061859 1.01 165.069809 4.807 166.064987 3.78 167.0728 20.058001 167.08609 3.002 168.080673 3.176 169.06485 0.858 173.512772 0.918 173.517166 0.705 173.520203 0.907 173.522598 0.944 173.525955 0.935 173.528076 0.875 173.531631 1.343 176.062119 1.724 177.070328 1.394 178.06459 0.803 179.073059 2.543 180.080521 0.735 191.072968 2.876 192.08075 8.843 193.088684 12.836 193.108749 0.728 194.09642 79.957001 210.091553 1.738 211.123322 3.323 235.12355 1.174 236.107178 33.013 236.142242 1.292 252.102219 1.641 253.133606 28.579 253.167419 1.392 278.11792 35.588001 278.150177 0.882 295.144226 26.923 295.18103 7.521 337.190918 98.328003 END IONS BEGIN IONS TITLE=CCMSLIB00010144334 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144334 SCANS=14610 41.03846 1.011 43.017696 38.339001 43.019875 1.675 43.054089 1.559 44.049385 40.469002 44.051613 1.73 86.059898 19.726 86.096298 100.0 86.101082 1.03 128.107056 2.368 168.08078 3.176 193.088623 3.397 194.096481 66.203003 210.091553 1.738 211.123322 3.323 236.107224 33.013 236.141693 1.105 252.102219 1.641 253.133621 28.579 253.167419 1.392 278.11792 35.588001 295.144165 26.923 295.181061 7.521 337.190918 98.328003 END IONS BEGIN IONS TITLE=CCMSLIB00010144335 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144335 SCANS=14611 41.03846 1.527 43.017677 57.910999 43.019875 2.53 43.020836 1.748 43.054089 2.354 44.049313 61.127998 44.051613 2.613 44.052624 1.578 86.059685 20.362 86.096054 35.554001 168.08078 4.797 193.088623 5.132 194.096436 100.0 236.107559 3.501 END IONS BEGIN IONS TITLE=CCMSLIB00010144336 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144336 SCANS=14612 43.017921 3.348 44.049568 14.044 86.060036 19.726 86.096367 100.0 128.107056 2.368 194.096588 25.070999 210.091553 1.738 211.123322 3.323 236.107269 33.013 236.141693 1.105 252.102219 1.641 253.133728 28.579 253.167419 1.392 278.118011 35.588001 295.144318 22.375999 295.181183 7.486 337.191132 14.553 END IONS BEGIN IONS TITLE=CCMSLIB00010144337 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144337 SCANS=14613 44.049507 2.975 86.059921 5.681 86.096291 63.313 86.101082 1.047 194.096741 2.779 236.107025 10.746 253.133392 13.363 278.117798 22.42 295.144043 27.381001 295.180969 7.649 337.190887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144338 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144338 SCANS=14614 42.033741 5.089 42.03627 0.141 44.049377 0.249 54.033943 0.083 56.049294 0.342 58.064941 0.243 60.026642 0.179 60.03059 0.238 68.04924 0.065 69.04438 0.102 70.05999 0.35 70.064857 95.778 70.069519 1.562 70.071815 1.815 70.073875 0.773 70.076431 0.427 70.079071 0.211 70.081589 0.164 70.084381 0.077 82.064926 0.456 83.060081 0.52 85.07589 0.105 97.075737 0.346 98.083649 8.877 98.090508 0.108 111.091576 0.444 112.099358 0.092 113.096291 0.138 113.107086 100.0 113.115456 1.364 113.121361 1.284 113.125443 0.966 113.130791 0.379 113.136391 0.204 113.146927 0.085 114.110695 0.084 141.101883 0.93 149.714676 0.098 173.519669 0.105 173.524994 0.12 249.102051 0.086 540.260681 10.171 END IONS BEGIN IONS TITLE=CCMSLIB00010144339 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144339 SCANS=14615 42.033882 0.914 54.033943 0.083 56.049393 0.215 58.064957 0.243 60.026642 0.179 60.03059 0.238 70.05999 0.35 70.064865 95.778 70.069519 1.562 70.071823 1.815 70.073883 0.773 70.076431 0.427 70.079071 0.211 70.081589 0.164 70.084381 0.077 82.064941 0.456 83.060257 0.393 85.07589 0.105 97.075851 0.346 98.083679 8.877 98.090508 0.108 111.091614 0.444 112.099358 0.092 113.096291 0.138 113.107086 100.0 113.115471 1.364 113.121361 1.284 113.125465 0.966 113.130791 0.379 113.136391 0.204 113.146927 0.085 114.110695 0.084 141.101883 0.93 149.714676 0.098 173.519669 0.105 173.524994 0.12 249.102051 0.086 540.260681 10.171 END IONS BEGIN IONS TITLE=CCMSLIB00010144340 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144340 SCANS=14616 42.033836 0.954 54.033943 0.087 56.049347 0.225 58.064941 0.254 70.064842 100.0 70.069504 1.631 70.071823 1.895 70.073807 1.05 70.076416 0.446 70.079002 0.22 70.081589 0.171 82.064926 0.476 83.060226 0.41 85.07589 0.11 97.075836 0.361 98.083664 9.268 98.090508 0.113 111.091621 0.384 112.099358 0.096 113.107147 46.698002 113.115349 0.752 113.121506 0.568 113.125549 0.457 113.130882 0.153 113.13652 0.095 249.102051 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010144341 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144341 SCANS=14617 60.026642 0.391 60.03059 0.52 70.064713 5.009 70.069244 0.17 98.083496 0.367 113.096291 0.301 113.10685 100.0 113.1157 2.426 113.121002 1.675 113.125076 0.935 113.130745 0.413 113.136169 0.242 141.101883 2.034 149.714676 0.214 173.524994 0.263 540.260681 22.239 END IONS BEGIN IONS TITLE=CCMSLIB00010144342 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144342 SCANS=14618 42.033951 0.652 56.049522 0.075 58.064991 0.124 70.05999 0.35 70.064903 71.195 70.069565 1.13 70.071815 1.446 70.073883 0.773 70.076447 0.277 70.079147 0.174 70.084381 0.077 82.064957 0.376 83.060371 0.115 97.07589 0.176 98.083717 5.377 111.091606 0.444 113.10717 100.0 113.115349 1.364 113.121506 1.284 113.125595 0.966 113.130783 0.379 113.136459 0.204 113.146927 0.085 114.110695 0.084 173.519669 0.105 END IONS BEGIN IONS TITLE=CCMSLIB00010144343 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144343 SCANS=14619 56.049301 3.582 58.064896 91.177002 68.049217 26.040001 80.049133 5.982 82.064812 4.683 86.059731 100.0 100.07531 5.528 143.117691 12.549 148.055603 10.664 149.699387 4.031 149.705231 4.631 149.708801 7.354 149.712845 13.934 149.717468 5.75 149.71965 17.649 149.723602 6.355 171.112869 12.034 173.515198 5.291 173.518799 8.345 173.524216 9.531 173.527679 8.014 173.531174 6.104 173.53334 4.49 233.108917 3.642 235.124664 5.39 282.095825 3.302 295.105896 3.235 297.120636 10.061 382.174164 11.472 467.225433 23.09 637.331238 6.247 END IONS BEGIN IONS TITLE=CCMSLIB00010144344 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144344 SCANS=14620 56.049301 3.582 58.064899 91.177002 68.049225 26.040001 80.049133 5.982 82.064812 4.683 86.059753 100.0 100.07531 5.528 143.117691 12.549 148.055603 10.664 149.699387 4.031 149.717453 5.75 149.723114 6.355 171.112869 12.034 173.515503 5.291 173.523407 4.657 173.528198 4.846 173.533691 3.657 233.108917 3.642 235.124664 5.39 282.095825 3.302 295.105896 3.235 297.120636 10.061 382.174164 11.472 467.225433 23.09 637.331238 6.247 END IONS BEGIN IONS TITLE=CCMSLIB00010144345 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144345 SCANS=14621 56.049301 3.582 58.064903 91.177002 68.049225 26.040001 80.049133 5.982 82.064812 4.683 86.059753 100.0 100.075478 5.528 143.117767 3.609 148.055603 10.664 149.699387 4.031 149.723114 6.355 173.523407 4.657 233.108917 3.642 282.095825 3.302 295.105896 3.235 297.120636 10.061 END IONS BEGIN IONS TITLE=CCMSLIB00010144346 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144346 SCANS=14622 149.717453 100.0 173.515503 92.017998 173.533691 63.59 637.330017 88.640999 END IONS BEGIN IONS TITLE=CCMSLIB00010144347 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144347 SCANS=14623 58.064896 100.0 86.059753 36.264 100.075119 16.079 143.117676 42.195999 171.112869 40.462002 173.528198 16.292999 235.124664 18.122999 382.174164 38.573002 467.225433 77.638 637.332275 21.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010144348 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144348 SCANS=14624 40.76899 0.058 41.038647 0.065 43.017948 0.07 44.060654 0.025 45.033577 0.153 45.987244 0.026 46.995064 0.073 47.768059 0.266 50.015186 0.198 51.022984 4.716 52.030815 0.07 53.002266 0.464 53.038647 0.362 55.017918 0.321 57.033585 0.109 61.010666 0.057 62.015114 0.05 62.018482 0.333 63.022942 0.301 64.030777 0.151 65.038582 4.668 66.046417 0.254 67.054276 0.077 68.025711 0.052 68.997162 0.063 69.033562 0.026 74.015121 0.041 75.022926 0.272 76.030762 0.426 77.038582 7.377 77.040756 0.132 78.04644 1.006 79.017838 0.165 79.054276 4.475 79.056358 0.053 80.062218 0.023 81.033539 0.102 85.028458 0.044 88.030762 0.076 89.038589 6.873 89.041176 0.101 90.043144 0.026 90.046448 5.126 90.049034 0.086 91.047066 0.027 91.05085 0.122 91.054245 29.167999 91.05703 0.447 91.060562 0.078 91.064415 0.023 92.025696 0.687 92.062096 2.007 93.033508 0.062 93.901505 0.143 94.041389 0.606 95.049179 4.705 101.038635 0.103 102.042419 0.044 102.046463 8.925 102.049583 0.106 102.051773 0.046 103.050323 0.033 103.054298 7.494 103.058441 0.076 104.025726 0.075 104.062088 0.29 105.025467 0.042 105.029221 0.028 105.033539 11.263 105.036835 0.134 105.03907 0.058 105.044716 0.663 105.069962 3.523 105.07222 0.024 106.041428 0.103 107.012817 0.038 107.049278 0.179 108.057159 0.05 109.028496 0.049 109.06498 0.138 111.044014 0.023 115.054375 0.337 116.025742 0.165 117.028694 0.033 117.033569 5.745 117.069977 0.024 118.036453 0.033 118.041405 5.285 118.044563 0.064 119.041283 0.029 119.044205 0.079 119.049217 13.477 119.052116 0.139 119.055809 0.06 120.057053 6.889 120.059196 0.044 120.062294 0.06 120.915314 0.029 121.028465 0.257 121.064926 0.214 122.036316 0.509 123.044151 0.032 124.052048 0.07 125.059937 0.034 129.033585 0.178 129.044739 0.098 130.041458 1.095 131.049286 1.245 132.051193 0.049 132.057083 14.649 132.059448 0.203 132.062988 0.115 132.068161 0.024 133.01918 0.026 133.022614 0.053 133.028503 9.463 133.030975 0.094 133.03389 0.078 133.040192 0.052 133.064911 2.8 133.067337 0.034 134.072647 0.053 135.044128 0.206 135.080582 0.386 137.059799 0.109 138.925888 0.093 144.02092 0.024 145.028564 0.315 146.024307 0.043 146.036438 0.878 146.07283 0.025 147.037201 0.036 147.040634 0.026 147.044159 5.608 147.046921 0.037 147.051102 0.04 147.0578 0.047 148.040955 0.045 148.045135 0.132 148.051987 21.745001 148.054596 0.33 148.059067 0.159 149.714249 0.092 149.716934 0.098 151.039154 0.093 156.891968 0.121 158.03627 0.088 159.044296 0.083 160.052124 2.901 160.067596 0.045 161.023727 0.068 161.059952 0.749 162.067734 0.076 163.039291 0.039 163.042831 0.118 163.062714 0.039 163.065002 0.075 163.068085 0.188 163.07547 25.877001 163.083572 0.196 163.0858 0.064 163.088165 0.047 163.090729 0.024 163.100494 0.067 163.107834 0.085 164.047089 0.038 165.054993 0.024 165.069962 0.062 170.91774 0.031 171.915558 0.585 173.059937 0.065 173.521561 0.068 173.524841 0.07 174.902908 0.076 175.039352 0.088 176.04715 2.849 189.926102 0.47 191.017395 0.123 191.029739 0.389 191.033752 0.023 191.037766 0.314 191.042511 0.023 191.048508 0.059 191.051392 0.045 191.054199 0.11 191.057205 0.21 191.06012 0.713 191.06218 0.502 191.070358 100.0 191.080536 0.701 191.083572 0.25 191.086273 0.112 191.089355 0.091 191.095108 0.049 191.102493 0.263 191.111374 0.424 191.122711 0.149 191.134323 0.092 192.073959 0.035 249.930115 0.236 259.571533 0.03 END IONS BEGIN IONS TITLE=CCMSLIB00010144349 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144349 SCANS=14625 45.033562 0.076 47.7659 0.175 47.768658 0.249 51.023331 0.073 53.002319 0.168 53.038666 0.114 55.017982 0.246 62.01852 0.12 65.038673 0.207 77.038719 0.474 78.046524 0.213 79.054314 2.086 89.038704 0.609 90.046547 0.531 91.054314 3.813 92.025787 0.094 92.062126 0.892 94.041534 0.089 95.049263 1.231 102.046555 0.982 103.054344 3.347 104.062057 0.165 105.025467 0.074 105.03363 2.017 105.044754 0.184 105.070007 2.569 107.0495 0.161 109.065247 0.106 115.05439 0.266 117.033653 0.537 118.041466 1.556 119.049309 4.872 120.057152 3.158 121.065025 0.143 130.041504 0.463 131.049377 0.429 132.057144 6.523 133.02861 3.773 133.040192 0.091 133.064957 2.217 135.043945 0.107 135.080643 0.373 137.059814 0.089 145.028519 0.164 146.024307 0.075 146.036484 0.692 147.044296 2.227 147.0578 0.083 148.052109 14.626 151.039444 0.164 158.036011 0.081 160.052155 3.298 160.067596 0.079 161.023972 0.084 161.060074 0.436 163.042831 0.208 163.075607 26.768 163.100494 0.118 163.107834 0.15 173.520828 0.119 173.525055 0.124 174.903305 0.088 176.047256 2.089 189.926498 0.15 191.017395 0.217 191.029739 0.687 191.037766 0.555 191.070343 100.0 191.102493 0.465 191.111374 0.75 191.122711 0.263 191.134323 0.163 249.930298 0.416 END IONS BEGIN IONS TITLE=CCMSLIB00010144350 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144350 SCANS=14626 45.033562 0.283 51.023331 0.274 53.002319 0.626 53.038666 0.428 55.017982 0.92 62.01852 0.448 65.038673 0.774 77.038719 1.772 78.046524 0.797 79.054314 7.793 89.038704 2.275 90.046547 1.985 91.054314 14.245 92.025787 0.35 92.062126 3.331 94.041534 0.331 95.049263 4.6 102.046555 3.668 103.054344 12.504 104.062057 0.617 105.025467 0.278 105.03363 7.536 105.044754 0.686 105.070007 9.599 107.0495 0.601 109.065247 0.397 115.05439 0.993 117.033653 2.006 118.041466 5.812 119.049309 18.201 120.057152 11.798 121.065025 0.534 130.041504 1.729 131.049377 1.603 132.057144 24.368 133.02861 14.097 133.040192 0.341 133.064987 8.284 135.043945 0.398 135.080643 1.394 137.059814 0.333 145.028519 0.612 146.024307 0.28 146.036484 2.585 147.044296 8.319 147.0578 0.308 148.052109 54.639999 151.039444 0.613 158.036011 0.301 160.052155 12.322 160.067596 0.297 161.023972 0.315 161.060074 1.627 163.042831 0.777 163.075607 100.0 163.100494 0.441 163.107834 0.559 173.525055 0.463 174.903305 0.328 176.047272 7.805 189.926865 0.516 191.031021 0.285 191.070618 46.291 END IONS BEGIN IONS TITLE=CCMSLIB00010144351 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144351 SCANS=14627 47.765923 0.157 47.768665 0.25 163.0755 0.325 176.047623 0.102 189.926193 0.098 191.017288 0.218 191.029755 0.683 191.03772 0.549 191.070312 100.0 191.102386 0.466 191.111481 0.752 191.12265 0.261 191.134354 0.155 249.930298 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010144352 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144352 SCANS=14628 47.765877 0.175 47.76865 0.242 133.064346 0.09 148.051865 0.117 160.052322 0.113 163.075455 1.11 173.520828 0.119 176.046951 0.223 189.926346 0.15 191.017502 0.2 191.029587 0.687 191.037796 0.555 191.070328 100.0 191.102615 0.46 191.111267 0.728 191.122772 0.263 191.134293 0.163 249.930313 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010144353 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144353 SCANS=14629 41.038631 0.106 42.033875 0.097 44.049526 2.486 50.015137 0.328 51.022938 8.131 51.025166 0.031 52.030758 0.049 53.038593 0.784 54.033802 0.048 55.017864 0.044 56.013046 0.579 62.015091 0.035 62.059822 0.103 63.022903 0.688 65.038551 0.392 67.054222 0.029 68.049416 0.47 69.033401 0.088 69.057289 0.029 74.00576 0.224 74.01506 0.209 75.022873 0.266 76.030701 0.278 77.038536 3.271 77.040802 0.042 78.046341 1.242 79.054169 0.208 81.033409 0.068 84.044312 0.451 86.015007 0.042 87.022903 0.121 89.038521 0.769 90.04644 0.039 91.054184 3.668 91.056763 0.049 92.049385 0.476 95.049088 10.053 95.052246 0.109 98.015038 0.062 100.030685 0.058 102.046341 2.075 103.042076 0.029 103.050117 0.08 103.054176 15.647 103.057434 0.186 104.040634 0.035 104.044136 0.045 104.0494 20.757 104.052719 0.232 104.057053 0.025 105.04467 1.595 105.069839 0.47 106.065094 0.027 108.024323 0.114 115.054192 2.796 115.056313 0.045 116.049385 0.106 116.062019 0.203 117.044571 0.032 117.057297 0.293 117.069855 3.201 117.072433 0.032 118.065056 0.225 119.049049 0.093 119.085442 0.053 120.044258 0.374 122.060059 0.089 126.046364 0.358 127.054192 0.865 128.0495 0.227 128.056335 0.053 128.061981 10.174 128.06752 0.072 129.044647 0.217 129.05722 0.026 129.069824 7.513 129.075409 0.053 130.028687 0.077 130.065079 0.654 131.072952 0.198 132.044266 0.107 132.080566 0.216 135.035172 0.033 140.030518 0.08 142.065033 0.177 143.072968 0.789 144.044296 0.129 144.08078 6.241 144.087433 0.042 145.039566 0.114 145.064789 1.581 145.088699 0.07 146.054993 0.026 146.060211 0.244 146.076218 0.026 146.079865 0.07 146.081894 0.028 146.085342 0.096 146.087463 0.205 146.090149 0.472 146.096344 100.0 146.098862 1.189 146.103195 0.852 146.10675 0.751 146.10939 0.135 146.112701 0.034 146.117477 0.377 146.120743 0.03 146.123749 0.372 146.131668 0.178 146.13591 0.028 147.099884 0.079 149.71225 0.033 149.714645 0.128 149.717758 0.14 149.720474 0.042 149.724472 0.026 155.041412 1.171 155.060318 0.795 156.99176 0.45 159.055237 0.03 159.091599 0.043 160.075592 0.055 161.070999 0.044 162.054733 0.026 169.076263 0.129 170.060028 0.252 172.002579 0.032 173.522476 0.086 173.52504 0.089 173.528793 0.062 173.531235 0.052 174.018341 0.17 177.065842 0.067 185.070892 0.026 187.086594 3.676 215.009033 0.118 275.045135 0.107 360.098724 2.14 END IONS BEGIN IONS TITLE=CCMSLIB00010144354 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144354 SCANS=14630 44.049366 0.351 51.022903 0.131 56.012959 0.291 62.059822 0.199 68.049225 0.215 74.00576 0.434 77.038666 0.263 91.054054 0.379 92.049347 0.182 95.048943 0.702 103.054047 0.857 104.049316 2.122 105.044601 0.147 115.054169 0.371 117.06974 0.458 120.044197 0.259 128.061966 0.357 129.044739 0.137 129.069702 0.873 132.080353 0.139 142.064911 0.188 144.08078 2.099 146.06073 0.291 146.096344 100.0 146.106888 1.454 146.117477 0.73 146.123749 0.719 146.131668 0.345 147.09996 0.153 155.041489 0.545 156.991898 0.43 169.07663 0.159 170.060089 0.168 173.522446 0.154 173.525284 0.172 173.528793 0.12 173.531235 0.101 187.086746 1.206 215.009125 0.228 360.098724 4.142 END IONS BEGIN IONS TITLE=CCMSLIB00010144355 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144355 SCANS=14631 44.049366 0.351 51.022903 0.131 56.012959 0.291 62.059891 0.199 68.049225 0.215 74.00576 0.434 77.038666 0.263 91.054054 0.379 92.049347 0.182 95.048943 0.702 103.054047 0.857 104.049278 2.122 105.044601 0.147 115.054169 0.371 117.06974 0.458 120.044197 0.259 128.061966 0.357 129.044739 0.137 129.069702 0.873 132.080353 0.139 142.064911 0.188 144.08078 2.099 146.06073 0.291 146.096329 100.0 146.106796 1.312 146.117508 0.73 146.123734 0.68 146.131668 0.345 147.09996 0.153 155.041611 0.545 156.991898 0.43 169.07663 0.159 170.060089 0.168 173.531235 0.101 187.086746 1.206 215.009155 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010144356 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144356 SCANS=14632 62.059731 0.202 146.096344 100.0 146.106949 1.514 146.117447 0.618 146.123856 0.748 146.131683 0.317 155.041077 0.19 173.522446 0.16 173.528793 0.125 187.086563 0.408 360.098755 4.311 END IONS BEGIN IONS TITLE=CCMSLIB00010144357 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144357 SCANS=14633 62.059849 0.191 104.049904 0.134 146.096375 100.0 146.106934 1.382 146.117493 0.69 146.123627 0.714 146.131668 0.315 147.09996 0.159 155.041504 0.437 173.525284 0.203 187.086823 0.934 215.009079 0.131 360.098663 1.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144358 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144358 SCANS=14634 44.049366 0.351 51.022903 0.131 56.012959 0.291 62.059891 0.199 68.049225 0.215 74.00576 0.434 77.038666 0.263 91.054054 0.379 92.049347 0.182 95.048943 0.702 103.054047 0.857 104.049286 2.122 105.044601 0.147 115.054169 0.371 117.06974 0.458 120.044197 0.259 128.061966 0.357 129.044739 0.137 129.069702 0.873 132.080353 0.139 142.064911 0.188 144.080765 2.099 146.06073 0.291 146.096329 100.0 146.106796 1.312 146.117508 0.73 146.123734 0.68 146.131668 0.345 147.09996 0.153 155.041611 0.545 156.991898 0.43 169.07663 0.159 170.060089 0.168 187.086746 1.206 215.009155 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010144359 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144359 SCANS=14635 62.059731 0.202 146.096344 100.0 146.106949 1.514 146.117447 0.618 146.123856 0.748 146.131683 0.317 155.041077 0.19 173.528793 0.125 187.086563 0.408 360.098694 4.311 END IONS BEGIN IONS TITLE=CCMSLIB00010144360 PEPMASS=421.15 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=MCE-DRUG NAME=(R)-Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1 INCHIAUX=LLXISKGBWFTGEI-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144360 SCANS=14636 62.059849 0.191 104.049904 0.134 146.096375 100.0 146.106934 1.382 146.117493 0.69 146.123627 0.714 146.131668 0.315 147.09996 0.159 155.041504 0.437 187.086838 0.934 215.009079 0.131 360.098724 1.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144361 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144361 SCANS=14637 41.038651 0.64 44.023392 0.218 45.044781 0.108 46.968178 0.115 52.018181 0.507 53.038582 0.231 55.029087 0.476 58.06517 0.106 59.049152 2.819 64.978691 2.462 65.013367 0.077 67.02903 0.215 68.049438 0.473 71.049133 0.214 77.013405 0.11 78.033768 0.204 80.0494 0.123 82.039932 0.444 82.989243 0.408 92.024269 0.19 94.03994 0.211 94.98922 0.342 95.060364 0.191 96.044365 0.072 104.024239 0.294 105.009964 0.269 105.044678 0.882 107.060326 0.135 108.043007 0.503 109.050842 0.274 112.999771 1.672 119.035202 0.978 121.050827 0.361 122.071236 0.337 125.070976 0.068 131.035187 0.922 132.055588 1.265 133.050949 0.092 134.058655 0.125 134.071228 0.435 135.053925 1.951 136.061768 6.82 137.045792 0.445 148.061722 1.286 149.045776 0.931 149.069641 0.231 149.082153 1.15 149.662979 0.08 149.704849 0.136 149.708252 0.17 149.710968 0.085 149.712662 0.252 149.715851 0.431 149.718536 0.266 149.723801 0.119 149.726685 0.231 150.066132 0.173 152.081787 0.261 153.031128 0.475 159.066513 8.501 161.069626 0.26 161.082199 0.122 162.077423 0.213 171.066727 0.14 173.518402 0.237 173.522324 0.299 173.525131 0.514 174.077576 0.202 176.079147 0.14 176.081482 0.22 176.084091 0.7 176.093124 100.0 176.101807 0.679 176.104767 0.24 177.077209 2.793 177.100983 0.097 182.022812 0.099 188.09317 0.891 189.100876 0.104 190.108459 0.111 192.088074 0.287 194.103729 0.211 206.103851 9.531 212.033524 0.239 222.054153 0.112 222.098587 0.073 240.064743 2.049 243.064194 0.113 252.064713 0.796 270.058136 0.098 270.062042 0.079 270.075348 13.132 282.076019 0.184 288.06662 0.176 288.085938 27.979 300.085938 5.384 312.122864 0.442 330.132996 0.883 344.075958 0.688 374.123901 0.33 386.123077 0.22 404.134125 0.665 520.180603 1.659 END IONS BEGIN IONS TITLE=CCMSLIB00010144362 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144362 SCANS=14638 59.049103 1.217 112.999565 0.878 136.061722 6.936 148.061569 1.194 159.066666 4.477 173.518402 1.404 173.522217 1.689 173.526215 1.85 176.093246 100.0 177.077057 0.926 188.093491 1.373 192.088272 0.868 206.104004 45.973 212.033646 1.267 240.065002 11.235 252.064957 4.724 270.0755 66.883003 282.076019 1.094 288.086212 74.399002 300.086365 10.941 312.122864 2.62 330.132996 5.236 344.07605 4.083 374.123901 1.957 386.123077 1.307 404.134125 3.942 520.180603 9.841 END IONS BEGIN IONS TITLE=CCMSLIB00010144363 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144363 SCANS=14639 59.049103 1.217 112.999565 0.878 136.061722 6.936 148.061569 1.194 159.066666 4.477 173.52092 1.671 173.526215 1.85 176.093246 100.0 177.077057 0.926 188.093491 1.373 192.088272 0.868 206.103989 45.973 212.033646 1.267 240.065002 11.235 252.064957 4.724 270.075623 18.594999 288.086334 6.852 END IONS BEGIN IONS TITLE=CCMSLIB00010144364 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144364 SCANS=14640 173.523026 2.107 206.104065 3.868 270.075562 89.897003 282.076019 1.471 288.086365 100.0 300.086548 14.706 312.123016 3.521 330.133484 4.542 344.076263 5.489 404.134613 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010144365 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144365 SCANS=14641 173.518402 2.867 173.522751 3.449 270.075256 36.755001 288.085938 100.0 300.085846 7.691 312.122559 2.764 330.13269 10.691 344.075836 7.971 374.123901 3.997 386.123077 2.67 404.134033 8.048 520.180603 20.093 END IONS BEGIN IONS TITLE=CCMSLIB00010144366 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144366 SCANS=14642 59.049103 1.217 112.999565 0.878 136.061783 6.936 148.061569 1.194 159.066696 4.477 173.526215 1.85 176.093277 100.0 177.077469 0.926 188.093491 1.373 192.088272 0.868 206.103989 45.973 212.033646 1.267 240.064941 11.235 252.064957 4.724 270.075623 18.594999 288.086182 6.852 END IONS BEGIN IONS TITLE=CCMSLIB00010144367 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144367 SCANS=14643 206.10408 3.868 270.0755 89.897003 282.076019 1.471 288.086304 100.0 300.086456 14.706 312.123016 3.521 330.133484 4.542 344.076355 5.489 404.134613 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010144368 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144368 SCANS=14644 173.522751 3.449 270.075256 36.755001 288.085907 100.0 300.085663 7.691 312.122559 2.764 330.132812 10.691 344.075836 7.971 374.123901 3.997 386.123077 2.67 404.134033 8.048 520.180298 20.093 END IONS BEGIN IONS TITLE=CCMSLIB00010144369 PEPMASS=368.108 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=MCE-DRUG NAME=Acoziborole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2 INCHI=InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24) INCHIAUX=PTYGDEXEGLDNAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144369 SCANS=14645 41.038624 1.791 51.004108 1.248 51.022964 4.248 59.048885 7.223 63.022896 6.709 68.994614 3.532 75.004005 3.153 77.038536 6.357 79.054199 1.949 91.054123 2.896 92.99469 0.848 93.013443 1.119 95.049065 6.687 99.004021 1.073 105.044624 1.447 107.049065 29.219999 111.024048 1.528 113.000923 0.842 113.019646 2.587 115.054062 7.134 117.069794 4.568 131.030273 2.839 135.080338 34.723 141.025803 7.567 143.010284 7.932 146.053329 2.57 148.019836 1.615 149.703491 1.09 149.711411 1.88 149.716278 5.302 149.718079 1.959 149.725998 1.358 163.016556 55.862999 164.019943 0.884 173.523346 2.481 173.526611 2.309 191.011505 100.0 192.014847 1.955 270.054688 3.367 290.059631 2.111 310.065948 1.664 324.1008 26.941 325.103546 1.881 348.101562 6.701 368.108368 10.572 END IONS BEGIN IONS TITLE=CCMSLIB00010144370 PEPMASS=368.108 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=MCE-DRUG NAME=Acoziborole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2 INCHI=InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24) INCHIAUX=PTYGDEXEGLDNAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144370 SCANS=14646 59.048885 9.47 91.05407 3.797 95.048927 3.439 107.048882 12.608 115.054062 9.353 117.069794 5.989 135.080185 20.129999 146.053329 3.37 148.019836 2.117 163.016647 5.263 173.522339 2.993 173.52652 3.028 191.011642 100.0 192.014832 2.225 270.054688 4.414 290.059631 2.767 310.065948 2.182 324.101196 30.593 325.10318 2.466 348.101746 5.308 368.108368 13.861 END IONS BEGIN IONS TITLE=CCMSLIB00010144371 PEPMASS=368.108 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=MCE-DRUG NAME=Acoziborole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2 INCHI=InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24) INCHIAUX=PTYGDEXEGLDNAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144371 SCANS=14647 59.048912 9.47 91.05407 3.797 95.048927 3.439 107.048882 12.608 115.054062 9.353 117.069794 5.989 135.080338 15.892 146.053329 3.37 148.019836 2.117 163.016647 5.263 173.522736 2.993 191.011673 100.0 192.014832 2.225 270.054688 4.414 END IONS BEGIN IONS TITLE=CCMSLIB00010144372 PEPMASS=368.108 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=MCE-DRUG NAME=Acoziborole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2 INCHI=InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24) INCHIAUX=PTYGDEXEGLDNAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144372 SCANS=14648 59.048817 12.463 135.080048 65.799004 173.52652 9.896 191.011337 30.237 290.059631 9.045 324.100891 100.0 325.10318 8.06 348.101166 17.349001 END IONS BEGIN IONS TITLE=CCMSLIB00010144373 PEPMASS=368.108 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=MCE-DRUG NAME=Acoziborole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2 INCHI=InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24) INCHIAUX=PTYGDEXEGLDNAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144373 SCANS=14649 135.080383 9.953 173.52179 7.715 310.065948 7.86 324.101532 100.0 348.102448 15.747 368.108368 49.935001 END IONS BEGIN IONS TITLE=CCMSLIB00010144374 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144374 SCANS=14650 42.033875 0.641 43.029133 2.63 51.022968 4.054 53.038609 3.841 55.01786 35.825001 56.049492 2.522 63.022903 3.643 64.018181 0.507 65.038574 0.971 66.033783 0.8 67.029037 0.709 67.041679 0.794 77.038567 6.503 78.033791 5.288 79.054207 29.365 80.049446 4.056 89.038559 0.657 90.033813 1.864 91.02906 1.137 91.054199 2.148 93.044678 0.853 93.069855 2.02 94.052505 2.062 94.065086 1.704 95.049141 11.413 95.060318 3.848 96.044365 0.854 96.068176 4.158 103.054214 0.697 104.0495 0.52 105.044685 2.954 106.052628 0.472 106.065109 24.438999 107.060318 1.693 108.044319 2.235 117.044754 0.524 117.057259 0.846 118.052551 1.992 120.055611 3.305 120.080765 4.595 121.063431 3.234 122.059891 1.96 124.063103 4.354 125.0709 8.535 126.054909 0.625 131.060455 0.747 132.055725 0.877 132.068298 0.537 132.080795 0.827 133.076065 1.523 134.047409 1.052 135.055252 4.707 139.086609 28.063 140.070679 1.623 143.060425 2.777 144.068253 2.383 145.076096 0.898 146.052704 0.693 147.055374 0.7 147.060501 2.327 148.055664 0.547 149.05838 4.023 149.070877 2.484 149.703949 0.814 149.711273 1.241 149.716019 3.551 149.718124 1.142 149.725998 1.002 149.731842 0.736 150.058685 0.46 150.066208 10.089 151.066589 0.62 155.060425 0.635 157.076035 4.376 158.083878 2.721 159.091736 100.0 159.099411 0.619 161.076233 0.679 164.081909 44.271 164.085098 0.529 165.082367 1.392 170.071548 0.841 171.079254 0.686 171.091599 0.608 172.087128 0.791 173.051071 1.002 173.107452 34.058998 173.524017 1.852 173.526367 1.635 173.528961 1.587 175.066818 1.005 180.055649 0.592 181.063492 0.507 182.071381 0.614 184.086975 0.942 186.102585 0.473 187.066818 0.454 189.082413 0.436 193.077225 0.695 194.065598 2.237 196.074219 0.509 197.082245 0.709 200.061996 1.496 202.077896 1.803 207.066727 1.227 208.074539 0.639 209.082138 0.681 211.098221 0.772 214.077637 2.179 216.093796 1.471 220.06781 1.785 221.082535 0.599 222.083923 5.704 225.077499 0.668 227.07312 2.649 228.080597 0.46 229.088593 0.505 236.099731 2.711 241.088623 2.68 242.090042 3.222 243.091537 1.59 244.099304 0.732 245.083374 1.333 247.079391 6.372 255.104233 0.834 258.11499 0.951 259.098846 0.782 261.094452 2.183 267.085327 2.048 267.104584 0.472 268.075897 0.505 269.064819 5.392 269.083588 0.869 270.079041 1.04 274.1091 0.777 281.085571 1.68 283.080841 7.0 283.099304 2.206 284.094421 1.314 285.101807 0.562 286.109222 0.979 288.124756 0.442 294.11499 0.912 301.120087 0.994 305.083923 2.592 305.107422 0.61 306.115479 0.764 308.130188 0.464 312.124695 1.277 313.120239 0.69 321.126007 1.014 322.133789 1.557 322.141449 1.792 322.14624 0.869 323.1315 1.646 329.114838 0.927 330.122772 0.563 331.130005 0.472 333.125824 1.905 335.105774 0.448 337.119781 0.512 340.119019 0.904 345.145935 2.4 348.126099 1.226 349.120697 2.944 350.128845 0.682 365.151947 33.585999 367.130127 6.548 385.158264 3.298 387.136688 4.902 405.165009 7.208 427.149139 4.79 441.166016 1.695 459.175262 47.145 END IONS BEGIN IONS TITLE=CCMSLIB00010144375 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144375 SCANS=14651 55.01786 75.987999 56.049488 2.429 106.065056 6.944 108.044342 3.141 120.080841 8.275 122.059807 4.157 125.070923 16.414 139.086655 22.559999 149.070847 5.269 150.066315 7.938 159.091782 91.621002 164.08194 48.159 173.107574 26.587 173.525864 3.469 173.528961 3.365 194.065598 4.744 202.078171 3.458 216.094284 2.604 220.06781 3.785 222.083923 12.099 236.099731 5.751 242.090042 6.834 247.079391 13.515 261.094452 4.63 267.085327 4.345 269.064819 11.438 281.085571 3.564 283.080841 14.849 305.083923 5.499 322.141449 3.8 323.1315 3.492 333.125793 3.447 345.14624 4.397 348.126343 2.6 349.120605 6.246 365.152008 71.239998 367.13028 13.889 385.158264 6.996 387.136688 10.397 405.165009 15.289 427.149139 10.161 441.166016 3.594 459.175262 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144376 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144376 SCANS=14652 55.017857 82.938004 56.049488 2.651 106.065056 7.579 108.044342 3.428 120.08091 9.032 122.059807 4.537 125.070938 17.915001 139.086624 24.624001 149.070847 5.751 150.066299 8.664 159.091782 100.0 164.08197 52.563999 173.107605 29.018999 173.527771 3.576 194.065598 5.178 202.078171 3.774 216.094284 2.842 220.06781 4.132 222.083984 13.206 236.099731 6.277 242.089554 2.932 247.079483 14.751 261.094452 5.053 269.064728 12.484 281.085144 3.436 283.080963 16.027 305.083923 6.002 322.141449 4.148 323.1315 3.811 333.125793 3.763 345.146912 4.799 348.126343 2.838 349.120605 6.817 365.152039 53.102001 367.130646 6.351 END IONS BEGIN IONS TITLE=CCMSLIB00010144377 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144377 SCANS=14653 164.081406 3.456 173.526794 3.346 173.529221 3.365 365.151489 2.462 427.149506 10.161 459.175293 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144378 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144378 SCANS=14654 55.017868 59.514999 120.080688 5.166 125.070862 7.039 139.08667 28.275 150.066345 3.114 159.091782 100.0 164.081955 43.931999 173.107513 27.695 173.524979 4.543 173.529907 4.205 222.08374 6.023 242.090225 8.951 247.079254 13.394 267.085327 5.691 269.064941 11.117 281.085968 4.668 283.080719 19.448 345.145203 3.86 365.151978 93.305 367.130127 18.191 385.158264 9.164 387.136688 13.617 405.165009 20.025 427.148743 12.615 441.166016 4.707 459.174683 3.134 END IONS BEGIN IONS TITLE=CCMSLIB00010144379 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144379 SCANS=14655 55.017887 82.938004 56.049488 2.651 106.065056 7.579 108.044342 3.428 120.08091 9.032 122.059807 4.537 125.070999 17.915001 139.08667 24.624001 149.070847 5.751 150.066299 8.664 159.091812 100.0 164.08197 52.563999 173.10759 29.018999 194.065598 5.178 202.078171 3.774 216.094284 2.842 220.06781 4.132 222.083939 13.206 236.099731 6.277 242.089554 2.932 247.079407 14.751 261.094452 5.053 269.06488 12.484 281.085144 3.436 283.080841 16.027 305.083923 6.002 322.141449 4.148 323.1315 3.811 333.125793 3.763 345.146912 4.799 348.126343 2.838 349.120605 6.817 365.152008 53.102001 367.130646 6.351 END IONS BEGIN IONS TITLE=CCMSLIB00010144380 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144380 SCANS=14656 164.081406 3.456 173.526794 3.346 365.151489 2.462 427.149506 10.161 459.17514 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144381 PEPMASS=459.175 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=MCE-DRUG NAME=CC-90003 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144381 SCANS=14657 55.017899 59.514999 120.080688 5.166 125.070862 7.039 139.0867 28.275 150.066345 3.114 159.091782 100.0 164.08197 43.931999 173.107529 27.695 173.529907 4.205 222.08374 6.023 242.090225 8.951 247.079254 13.394 267.085327 5.691 269.064941 11.117 281.085968 4.668 283.080719 19.448 345.145203 3.86 365.151794 93.305 367.130096 18.191 385.158264 9.164 387.136688 13.617 405.164978 20.025 427.148285 12.615 441.166016 4.707 459.174683 3.134 END IONS BEGIN IONS TITLE=CCMSLIB00010144382 PEPMASS=265.135 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=MCE-DRUG NAME=283167-06-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19) INCHIAUX=VBHVOHJOTMCSBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144382 SCANS=14658 42.03384 0.694 43.017838 1.699 50.015129 0.926 51.022926 2.086 53.002205 2.422 55.054131 2.893 56.049408 4.045 57.013519 0.142 59.029148 0.78 61.010509 0.343 65.038551 6.95 67.054108 0.631 68.005615 0.149 69.013451 2.569 71.029068 1.199 72.044281 1.539 73.008438 0.102 74.015038 18.059999 74.017441 0.228 75.019547 0.101 75.022865 75.772003 75.025337 0.915 75.03112 0.091 79.017792 0.351 80.944855 0.241 82.064812 0.341 83.029091 0.101 84.037018 0.138 84.08062 11.797 84.086243 0.212 85.044762 0.371 93.013504 0.102 93.033409 1.982 95.029099 7.713 97.075943 0.345 99.023987 0.181 111.043968 1.918 112.031815 0.13 113.037155 0.159 113.039619 52.402 113.043228 0.523 113.045631 0.148 115.043877 0.14 116.966087 0.309 121.039604 0.113 123.002739 0.505 123.018684 0.451 123.023994 100.0 123.028175 0.866 123.032455 1.996 123.035042 39.646999 123.037193 0.475 123.040398 0.703 123.045074 0.802 123.050812 0.296 123.056366 0.226 124.032249 0.256 125.107216 8.983 126.091217 11.044 126.094032 0.1 126.099403 0.209 140.050644 0.345 142.950134 0.278 149.714157 0.347 149.717224 0.288 149.719498 0.139 173.522141 0.295 173.525787 0.166 176.969803 0.177 186.939575 0.188 204.964798 0.934 206.09787 0.386 223.099213 0.178 223.124359 5.166 265.134949 24.334999 END IONS BEGIN IONS TITLE=CCMSLIB00010144383 PEPMASS=265.135 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=MCE-DRUG NAME=283167-06-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19) INCHIAUX=VBHVOHJOTMCSBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144383 SCANS=14659 42.033752 0.754 43.017754 1.2 51.02277 0.514 55.054062 3.144 56.049332 4.395 61.010448 0.373 67.054001 0.686 71.02887 0.274 72.044159 0.615 75.022797 0.56 80.944702 0.204 82.064812 0.371 84.080559 12.819 84.086243 0.231 93.033272 0.66 95.02916 0.97 111.043701 0.317 113.039513 11.208 116.966042 0.336 123.002739 0.548 123.023941 100.0 123.032631 2.169 123.034729 13.859 123.040756 0.763 123.044937 0.872 123.050812 0.321 123.056366 0.246 125.107224 9.761 126.091209 12.0 126.099403 0.227 140.050644 0.375 142.950134 0.302 173.522064 0.321 176.96991 0.192 186.939575 0.204 204.96492 1.015 206.0979 0.419 223.099213 0.193 223.124466 4.594 265.134949 26.441999 END IONS BEGIN IONS TITLE=CCMSLIB00010144384 PEPMASS=265.135 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=MCE-DRUG NAME=283167-06-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19) INCHIAUX=VBHVOHJOTMCSBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144384 SCANS=14660 42.033752 1.061 43.017754 1.688 51.02277 0.722 55.054062 4.422 56.049328 6.183 61.010418 0.525 67.054001 0.965 71.02887 0.386 72.044128 0.865 75.022797 0.787 80.944702 0.286 82.064812 0.521 84.080521 16.756001 84.086304 0.325 93.033272 0.929 95.029045 1.365 111.043701 0.446 113.039505 15.766 116.966042 0.473 123.002602 0.427 123.023918 100.0 123.034729 19.495001 123.044937 1.051 123.056366 0.346 126.091225 0.578 140.050705 0.289 173.522064 0.451 END IONS BEGIN IONS TITLE=CCMSLIB00010144385 PEPMASS=265.135 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=MCE-DRUG NAME=283167-06-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19) INCHIAUX=VBHVOHJOTMCSBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144385 SCANS=14661 55.054089 0.184 56.049347 0.659 61.010487 0.299 72.044189 0.596 84.080551 12.819 84.086166 0.203 95.029594 0.256 113.03968 0.411 123.002754 0.548 123.023918 100.0 123.032631 2.169 123.040756 0.763 123.044922 0.872 123.050812 0.321 125.107147 3.879 126.091187 9.079 140.050613 0.375 142.950134 0.302 176.96991 0.192 204.964966 0.465 206.0979 0.419 223.099213 0.193 223.124573 4.594 265.135284 3.608 END IONS BEGIN IONS TITLE=CCMSLIB00010144386 PEPMASS=265.135 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=MCE-DRUG NAME=283167-06-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19) INCHIAUX=VBHVOHJOTMCSBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144386 SCANS=14662 56.049339 0.295 84.080673 8.633 123.002823 0.597 123.024002 100.0 123.04496 0.861 125.107254 15.534 126.091232 19.097 126.099403 0.361 186.939575 0.325 204.964905 1.615 223.124359 7.302 265.134888 42.081001 END IONS BEGIN IONS TITLE=CCMSLIB00010144392 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144392 SCANS=14668 41.038689 0.105 42.033913 0.107 49.525444 0.235 51.022999 0.282 52.030804 0.499 53.038685 0.192 54.033878 0.751 63.022926 0.102 65.038567 0.292 66.033867 0.143 67.041641 1.539 68.049469 1.053 75.022865 0.197 77.038567 1.366 78.033821 1.738 78.046432 0.21 79.041641 8.702 79.043724 0.133 80.049477 0.919 88.030647 0.07 89.038559 0.435 90.046349 0.259 91.054222 1.264 92.049492 0.634 93.044762 0.313 93.057304 2.804 94.052559 1.152 94.065147 0.425 95.049126 1.428 95.060364 0.925 96.044373 0.426 97.039566 0.618 101.038521 0.109 102.046417 0.238 103.054214 0.279 104.049477 2.445 105.044739 1.554 105.057297 0.677 106.065155 0.129 107.060349 1.095 110.060036 0.13 111.031433 0.08 113.038551 0.18 114.033905 0.079 114.046371 0.349 115.054214 7.033 116.049469 0.48 116.062035 0.197 117.057281 1.356 117.069862 1.131 118.052574 0.08 118.06514 1.036 119.021622 0.111 119.049126 0.178 119.060394 0.903 119.072998 0.165 120.068268 0.156 121.076012 0.378 125.038635 0.107 126.046371 0.193 127.054214 0.323 128.049469 1.575 129.044662 0.293 129.057297 0.397 130.065155 3.737 131.060425 0.331 131.072952 0.376 132.057068 0.122 132.068253 0.495 132.080963 0.194 134.060028 0.122 139.923355 0.078 140.049469 0.835 141.057297 0.638 142.052597 0.25 142.06517 2.038 143.06044 0.334 143.072983 1.888 144.068253 0.083 144.080811 10.86 145.064804 0.855 145.07605 0.493 146.060089 0.186 149.703613 0.128 149.711441 0.112 149.713791 0.271 149.715988 0.337 149.720016 0.163 149.728531 0.102 152.049484 0.195 153.057358 0.171 154.065125 2.207 155.060379 1.247 155.07312 0.146 156.068207 1.157 157.07608 1.758 158.083878 1.32 159.091675 0.154 160.075729 0.177 167.060547 0.386 168.068329 4.525 169.067474 0.151 169.076126 23.941 169.08461 0.143 170.060196 0.142 170.071579 0.396 170.075272 0.214 170.079559 0.134 170.083984 32.236 170.092468 0.216 171.05542 0.396 171.083206 0.112 171.08757 0.097 171.091736 20.677999 171.094925 0.204 171.098358 0.109 171.100357 0.134 172.095123 0.174 172.913605 0.176 173.071121 0.244 173.522293 0.205 173.524887 0.214 173.529892 0.158 179.060501 0.385 180.068375 0.136 181.076141 1.196 182.071655 0.119 182.08403 0.334 183.0793 0.205 184.087158 1.303 185.094894 8.98 186.078812 0.95 186.102722 4.253 189.92601 0.071 190.924255 0.256 196.087097 2.168 197.094879 0.354 198.059708 0.405 198.068405 0.301 198.082336 0.095 198.085693 0.148 198.088593 0.241 198.091858 0.781 198.093948 0.456 198.097977 0.072 198.102631 100.0 198.111191 0.502 198.113434 0.631 198.116394 0.224 198.119644 0.157 198.122574 0.101 198.125488 0.077 198.137466 0.165 198.145966 0.348 199.10611 0.457 199.11055 7.726 202.07399 1.191 212.118668 0.075 329.08316 0.356 329.105011 0.192 329.176056 52.363998 329.267914 0.364 END IONS BEGIN IONS TITLE=CCMSLIB00010144393 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144393 SCANS=14669 49.524326 0.282 79.04184 0.728 91.054504 0.283 95.060341 1.29 97.039444 0.386 105.057198 0.481 107.060295 0.69 117.069885 0.916 121.075981 0.722 132.080963 0.371 143.073166 0.457 144.080841 8.31 158.083649 0.763 169.076385 0.962 170.071579 0.755 170.084045 41.493999 171.091843 5.34 173.526535 0.404 173.529892 0.302 184.08728 0.53 185.095032 9.74 186.102798 5.0 198.059708 0.774 198.068405 0.575 198.102722 94.595001 198.137466 0.315 198.145966 0.665 199.106735 0.465 199.110596 12.613 202.07399 2.274 329.08316 0.681 329.105011 0.367 329.176056 100.0 329.267914 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010144394 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144394 SCANS=14670 49.524326 0.298 79.04184 0.77 91.054504 0.3 95.060341 1.364 97.039467 0.408 105.057198 0.509 107.060295 0.73 117.069885 0.968 121.075981 0.763 132.080963 0.392 143.073166 0.483 144.080841 8.784 158.083649 0.806 169.076385 1.017 170.071579 0.798 170.084045 43.865002 171.091843 5.645 173.529892 0.319 184.08728 0.56 185.095032 10.296 186.102798 5.286 198.059708 0.818 198.068405 0.608 198.102722 100.0 198.137466 0.333 198.145966 0.703 199.110596 13.333 202.07399 2.404 329.176575 1.481 END IONS BEGIN IONS TITLE=CCMSLIB00010144395 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144395 SCANS=14671 97.039421 0.342 173.526291 0.362 198.102966 0.526 199.106659 0.358 329.08316 0.681 329.105011 0.367 329.176086 100.0 329.26825 0.696 END IONS BEGIN IONS TITLE=CCMSLIB00010144396 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144396 SCANS=14672 173.526749 0.804 198.102478 1.678 199.106781 0.926 329.176025 100.0 329.267212 0.708 END IONS BEGIN IONS TITLE=CCMSLIB00010144397 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144397 SCANS=14673 49.524326 0.298 79.04184 0.77 91.054504 0.3 95.060364 1.364 97.039467 0.408 105.057198 0.509 107.060295 0.73 117.069984 0.968 121.075981 0.763 132.080963 0.392 143.073166 0.483 144.080917 8.784 158.083801 0.806 169.076675 1.017 170.071579 0.798 170.084122 43.865002 171.091949 5.645 173.529892 0.319 184.08728 0.56 185.095123 10.296 186.102905 5.286 198.059708 0.818 198.068405 0.608 198.102829 100.0 198.137466 0.333 198.145966 0.703 199.110687 13.333 202.074158 2.404 329.177246 1.481 END IONS BEGIN IONS TITLE=CCMSLIB00010144398 PEPMASS=329.176 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=MCE-DRUG NAME=Serdemetan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1 INCHI=InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) INCHIAUX=CEGSUKYESLWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144398 SCANS=14674 173.527634 0.758 198.102264 1.678 199.106781 0.926 329.176056 100.0 329.267212 0.708 END IONS BEGIN IONS TITLE=CCMSLIB00010144399 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144399 SCANS=14675 48.769676 0.167 50.015205 0.201 51.022972 3.036 53.038624 0.693 55.017899 0.333 55.521767 0.296 62.521717 0.154 63.022938 0.288 65.038567 9.368 67.024414 0.177 76.030708 0.435 76.039093 0.415 77.038551 5.703 78.046387 2.074 89.038567 5.724 90.046394 0.801 91.054192 2.561 93.033478 2.509 94.041344 0.185 95.049118 10.658 102.046379 10.079 103.041672 0.739 103.054184 1.327 104.049469 0.732 104.061943 0.427 105.044708 1.797 111.035965 0.301 111.044006 3.76 114.033737 0.241 114.046379 0.294 115.054222 0.81 116.049454 7.604 116.061882 1.012 117.033493 0.513 117.057266 3.267 118.041077 0.359 118.065125 0.644 119.049133 4.809 119.072853 0.47 126.04631 0.51 128.049469 2.223 128.062027 0.595 129.044754 0.368 129.057266 14.572 130.041275 0.478 130.065094 11.798 131.049118 2.11 131.072891 3.465 132.044327 0.222 132.056992 0.492 134.060028 2.004 139.054184 0.398 140.049469 0.535 141.057358 0.953 141.069839 0.554 144.044373 2.12 145.052216 0.948 146.060043 4.21 147.06781 1.419 149.702271 0.163 149.712112 0.504 149.71553 0.946 149.71788 0.857 149.720184 0.172 149.72438 0.28 150.046295 0.785 151.054138 0.339 152.062042 6.411 153.069839 0.648 154.065094 0.285 155.085526 0.169 156.044281 0.532 157.052246 0.991 158.059982 1.346 159.067871 8.318 161.047119 0.789 162.046371 0.223 162.055313 0.426 163.062775 0.282 164.062164 0.231 165.069977 5.088 166.065155 0.529 166.077835 1.48 167.073044 0.331 167.085632 4.681 168.056976 0.49 169.064896 1.176 173.521698 0.243 173.524231 0.513 173.52655 0.249 174.055038 1.894 175.062866 4.472 176.062195 1.697 177.057388 0.435 177.069962 2.314 178.065369 0.321 178.077805 20.139 179.060562 0.236 179.07309 0.701 179.085648 13.89 180.080887 0.457 181.064911 4.769 183.080811 0.663 189.069962 0.849 190.065186 0.251 191.072952 0.208 192.056961 0.348 192.080887 0.542 193.08876 1.616 194.059998 0.342 194.072739 0.442 194.076385 0.342 194.096527 5.239 195.066895 0.227 195.070053 0.308 195.072464 0.458 195.075089 0.191 195.080536 57.762001 195.090881 0.188 196.075745 0.342 203.073166 1.006 204.080978 1.93 205.065033 0.998 206.060257 2.736 206.072754 0.667 206.096588 0.29 207.068085 1.782 207.080582 21.209 209.083664 0.222 220.075912 1.098 221.08371 0.565 222.040588 0.706 222.051865 0.54 222.075256 0.181 222.078751 0.462 222.081314 0.332 222.091553 100.0 222.101624 0.422 222.104324 0.431 222.108002 0.164 222.132736 0.399 222.142563 0.694 223.075577 1.529 224.107285 1.524 225.091019 0.277 234.091644 8.513 235.062927 0.303 235.075577 0.43 236.107986 0.423 237.078781 11.358 238.086578 3.472 250.06488 0.428 250.071106 0.308 250.086365 49.053001 250.09816 0.171 250.101685 0.312 250.116531 0.338 251.094284 1.837 252.102005 58.659 252.117615 0.393 253.07373 0.188 263.118103 1.301 267.089111 0.161 268.071533 0.559 268.080017 0.483 268.083832 0.241 268.090332 0.362 268.097015 77.203003 268.110382 0.389 268.1138 0.523 275.11795 0.165 278.081665 5.693 296.014069 0.701 296.031708 0.624 296.062592 1.566 296.092285 90.337997 296.170837 0.536 307.108368 4.267 353.112793 19.285 353.149353 0.386 END IONS BEGIN IONS TITLE=CCMSLIB00010144400 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144400 SCANS=14676 55.521053 0.296 65.038376 4.543 76.039093 0.415 78.046318 0.425 89.038216 0.3 91.053947 1.868 93.033241 0.819 95.048889 1.438 102.046295 1.148 103.054001 1.046 104.061714 0.29 105.044373 0.363 111.035965 0.301 111.043846 3.76 116.049324 4.891 116.061523 0.347 117.057106 2.115 118.040947 0.359 128.049408 1.375 129.057129 6.329 130.064926 1.718 131.072861 2.188 134.059921 1.405 141.057541 0.398 144.044342 2.12 145.05217 0.296 146.060196 0.728 149.712219 0.504 152.061966 1.592 153.069656 0.486 156.043869 0.504 157.052261 0.722 158.059799 0.58 159.067917 3.336 161.046722 0.434 162.055618 0.426 165.069977 1.65 166.064926 0.395 166.078018 0.498 167.085709 3.314 173.524734 0.503 175.062912 0.69 177.069763 1.807 178.077805 3.039 179.085709 4.593 180.080872 0.457 181.064911 4.769 183.080978 0.663 193.088959 1.034 194.059372 0.291 194.076385 0.342 194.096558 5.116 195.080551 49.710999 203.073395 0.572 204.081024 1.671 205.065201 0.998 206.060287 1.489 207.080688 8.115 220.075745 0.698 221.083267 0.565 222.040588 0.706 222.051865 0.54 222.091766 100.0 222.132736 0.399 222.142563 0.694 223.075836 1.153 224.107498 1.454 234.091949 2.077 235.075745 0.358 236.107986 0.423 237.078934 11.358 238.086731 3.472 250.06488 0.428 250.086807 21.893999 250.116531 0.338 251.094711 0.723 252.102173 24.247 263.118195 1.301 268.071533 0.559 268.097473 34.933998 278.081879 5.693 296.014069 0.701 296.031708 0.624 296.062592 1.566 296.092316 90.337997 296.170837 0.536 307.108368 4.267 353.112793 19.285 353.149353 0.386 END IONS BEGIN IONS TITLE=CCMSLIB00010144401 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144401 SCANS=14677 55.521053 0.296 65.038376 4.543 78.046318 0.425 89.038216 0.3 91.053947 1.868 93.033241 0.819 95.048889 1.438 102.046295 1.148 103.054001 1.046 104.061714 0.29 105.044373 0.363 111.035965 0.301 111.043846 3.76 116.049324 4.891 116.061523 0.347 117.057106 2.115 118.040947 0.359 128.049408 1.375 129.057129 6.329 130.064926 1.718 131.072861 2.188 134.059921 1.405 141.057541 0.398 144.044342 2.12 145.05217 0.296 146.060196 0.728 149.712219 0.504 152.061966 1.592 153.069656 0.486 156.043869 0.504 157.052261 0.722 158.059799 0.58 159.067917 3.336 161.046722 0.434 162.055618 0.426 165.069977 1.65 166.064926 0.395 166.078018 0.498 167.085709 3.314 175.062912 0.69 177.069763 1.807 178.077805 3.039 179.085709 4.593 180.080872 0.457 181.064911 4.769 183.080978 0.663 193.088959 1.034 194.059372 0.291 194.076385 0.342 194.096558 5.116 195.080551 49.710999 203.073395 0.572 204.081024 1.671 205.065201 0.998 206.060287 1.489 207.080688 8.115 220.075745 0.698 221.083267 0.565 222.040588 0.706 222.051865 0.54 222.091751 100.0 222.132736 0.399 222.142563 0.694 223.075836 1.153 224.108322 0.326 234.091949 2.077 235.075745 0.358 236.107986 0.423 237.078934 11.358 238.086731 3.472 250.06488 0.428 250.086792 21.893999 251.094711 0.723 252.102509 5.972 263.118195 1.301 268.097656 6.139 296.092499 1.507 END IONS BEGIN IONS TITLE=CCMSLIB00010144402 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144402 SCANS=14678 76.039093 0.459 173.524231 0.557 207.080719 0.5 222.091919 3.589 224.107544 1.61 250.086929 9.716 250.116531 0.374 252.102478 26.84 268.071533 0.619 268.097504 38.669998 278.082214 6.302 296.014069 0.776 296.031708 0.691 296.062592 1.734 296.092682 100.0 296.170837 0.593 307.108795 4.519 353.114288 3.828 END IONS BEGIN IONS TITLE=CCMSLIB00010144403 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144403 SCANS=14679 173.52536 0.836 224.106735 0.909 250.085815 2.157 252.1017 40.330002 268.096985 5.658 278.081451 9.542 296.091644 100.0 307.107941 8.566 353.112518 38.715 353.149353 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144404 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144404 SCANS=14680 55.521053 0.296 65.038368 4.543 78.046318 0.425 89.038216 0.3 91.053947 1.868 93.033241 0.819 95.048889 1.438 102.046295 1.148 103.054001 1.046 104.061714 0.29 105.044373 0.363 111.035965 0.301 111.043846 3.76 116.049324 4.891 116.061523 0.347 117.057106 2.115 118.040947 0.359 128.049408 1.375 129.057129 6.329 130.064926 1.718 131.072861 2.188 134.059921 1.405 141.057541 0.398 144.044342 2.12 145.05217 0.296 146.060196 0.728 149.712219 0.504 152.061966 1.592 153.069656 0.486 156.043869 0.504 157.052261 0.722 158.059799 0.58 159.067917 3.336 161.046722 0.434 162.055618 0.426 165.069977 1.65 166.064926 0.395 166.078018 0.498 167.085709 3.314 175.062912 0.69 177.069763 1.807 178.077805 3.039 179.085709 4.593 180.080872 0.457 181.064911 4.769 183.080978 0.663 193.088959 1.034 194.059372 0.291 194.076385 0.342 194.096573 5.116 195.080551 49.710999 203.073395 0.572 204.081024 1.671 205.065201 0.998 206.060287 1.489 207.080688 8.115 220.075745 0.698 221.083267 0.565 222.040588 0.706 222.051865 0.54 222.091751 100.0 222.132736 0.399 222.142563 0.694 223.075836 1.153 224.108322 0.326 234.091949 2.077 235.075745 0.358 236.107986 0.423 237.078934 11.358 238.086731 3.472 250.06488 0.428 250.086792 21.893999 251.094711 0.723 252.102524 5.972 263.118195 1.301 268.097565 6.139 296.092499 1.507 END IONS BEGIN IONS TITLE=CCMSLIB00010144405 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144405 SCANS=14681 76.039093 0.459 173.523376 0.557 207.080719 0.5 222.091919 3.589 224.107544 1.61 250.086929 9.716 250.116531 0.374 252.102478 26.84 268.071533 0.619 268.097534 38.669998 278.082214 6.302 296.014069 0.776 296.031708 0.691 296.062592 1.734 296.092712 100.0 296.170837 0.593 307.108795 4.519 353.114288 3.828 END IONS BEGIN IONS TITLE=CCMSLIB00010144406 PEPMASS=353.113 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=MCE-DRUG NAME=Roxadustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144406 SCANS=14682 224.106735 0.909 250.085815 2.157 252.1017 40.330002 268.096985 5.658 278.081451 9.542 296.091614 100.0 307.107849 8.566 353.112457 38.715 353.149353 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010144407 PEPMASS=394.149 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=MCE-DRUG NAME=Befiradol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144407 SCANS=14683 41.570255 0.515 41.572437 0.546 50.015129 0.3 51.022957 5.187 53.038582 2.132 57.013496 1.762 63.022903 0.848 64.030746 0.356 65.038536 0.363 66.033813 0.395 66.046371 1.418 67.041626 0.243 67.054207 0.183 68.005646 0.267 68.049339 1.323 69.069962 0.158 72.983864 0.329 74.015045 27.893 74.017456 0.324 77.038513 6.98 78.03376 0.232 78.046371 0.163 79.054131 15.35 79.05619 0.21 80.049339 2.439 81.03347 0.215 81.057144 0.473 82.065002 2.034 83.029091 4.146 84.036911 1.911 84.98391 1.005 86.963165 5.529 89.002129 0.142 90.010056 0.303 91.017784 0.377 91.041626 0.251 93.013458 4.589 94.021271 6.512 94.065018 3.588 95.049072 18.646999 95.051842 0.306 95.072868 3.001 96.044304 0.423 96.080688 1.541 98.999535 0.627 102.974518 0.205 104.990173 0.441 105.044632 3.014 106.065041 8.588 106.073486 0.332 106.969437 0.153 107.072861 8.812 107.976028 0.238 108.080711 3.675 108.981636 0.142 108.983917 43.735001 108.987671 0.417 109.028366 0.309 110.036194 0.195 111.024033 7.039 112.031853 5.768 112.978958 0.193 118.065086 0.181 120.080803 0.447 121.076019 1.098 123.091629 6.716 124.070221 0.277 124.075615 50.668999 124.078117 0.549 124.080048 0.382 124.082497 0.177 124.08461 0.479 126.994514 0.482 128.990158 7.428 129.034592 0.766 130.06488 0.191 132.080688 0.185 133.044785 0.454 133.07605 1.089 135.09169 6.019 137.107437 0.98 141.057266 0.176 143.005829 0.438 144.080826 0.208 145.005112 0.407 147.000732 11.726 147.09166 0.291 149.107117 0.19 149.703781 0.245 149.707428 0.149 149.713791 0.646 149.716064 0.951 149.718872 0.355 149.72142 0.15 149.723969 0.343 155.000671 0.763 156.080841 0.2 156.975159 0.243 156.978241 0.597 156.985123 100.0 156.988541 0.362 156.992767 0.646 156.996292 51.570999 157.004089 0.263 157.01619 0.658 157.021301 0.221 157.088699 0.413 157.993439 0.31 158.016769 0.404 158.096527 0.512 159.060486 0.235 160.068237 0.851 160.112061 0.159 168.080673 0.147 170.09671 0.149 172.068359 0.445 172.112305 0.641 173.107529 0.902 173.523605 0.504 173.526169 0.293 173.528839 0.361 175.123108 0.159 184.112259 0.884 199.123032 0.47 200.027451 0.28 201.138794 4.157 224.064011 5.205 225.048523 0.157 238.043381 7.638 240.059067 4.938 242.074539 2.988 250.043121 0.273 251.074402 0.142 252.058807 14.576 252.08963 0.354 267.06955 0.188 269.084839 0.256 279.070221 0.314 329.121429 0.16 356.132507 1.223 374.097748 0.507 374.143738 31.534 394.150879 7.475 END IONS BEGIN IONS TITLE=CCMSLIB00010144408 PEPMASS=394.149 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=MCE-DRUG NAME=Befiradol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144408 SCANS=14684 41.570255 0.515 41.572437 0.546 53.038528 0.322 68.049194 0.924 77.038383 1.126 79.053978 8.839 80.049156 0.997 81.057022 0.358 82.064919 1.873 94.064941 3.588 95.048943 2.92 95.072784 2.258 96.080627 1.295 105.044212 0.447 106.064972 8.588 106.073486 0.332 107.0728 8.812 108.08065 2.534 111.023796 0.665 120.080887 0.437 121.07605 1.098 123.091682 6.155 124.0756 46.808998 124.08461 0.479 128.990524 0.307 133.076065 1.089 135.091705 6.019 137.107468 0.98 147.00087 1.047 156.985168 100.0 157.01619 0.658 172.112396 0.52 173.107742 0.388 173.528839 0.361 184.11235 0.384 201.138931 2.801 224.064224 3.409 238.043427 7.638 240.059113 4.938 242.074921 1.236 252.059097 13.112 252.08963 0.354 279.070221 0.314 356.132721 1.223 374.097748 0.507 374.143799 31.534 394.150879 7.475 END IONS BEGIN IONS TITLE=CCMSLIB00010144409 PEPMASS=394.149 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=MCE-DRUG NAME=Befiradol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144409 SCANS=14685 53.038528 0.322 68.049194 0.924 77.038383 1.126 79.053978 8.839 80.049156 0.997 81.057022 0.358 82.06488 1.873 94.064911 3.588 95.048943 2.92 95.072731 2.258 96.080521 1.295 105.044212 0.447 106.064941 8.588 106.073486 0.332 107.072769 8.812 108.080597 2.534 111.023796 0.665 120.080887 0.437 121.075958 0.826 123.091606 0.783 124.075569 46.808998 124.08461 0.479 128.990524 0.307 133.075928 0.447 135.091629 2.112 147.00087 1.047 156.985123 100.0 157.01619 0.658 172.112396 0.52 173.10791 0.388 173.528839 0.361 184.112473 0.384 201.138687 0.39 224.064316 0.957 242.07489 0.447 252.059875 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010144410 PEPMASS=394.149 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=MCE-DRUG NAME=Befiradol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144410 SCANS=14686 41.570343 1.306 41.572495 1.02 82.065002 2.241 94.065071 2.912 95.072906 2.978 96.080734 3.733 106.065201 3.466 107.072975 4.794 108.08075 4.493 121.076027 3.243 123.091721 18.17 124.075745 25.725 133.076111 3.214 135.091766 17.767 137.107498 2.893 156.985275 100.0 173.107544 0.998 184.112213 1.071 201.138916 8.268 224.064178 10.062 238.043442 22.546 240.059082 14.576 242.074936 3.648 252.059097 38.706001 252.08963 1.045 279.070221 0.926 356.132751 3.609 374.143463 69.708 394.152222 1.188 END IONS BEGIN IONS TITLE=CCMSLIB00010144411 PEPMASS=394.149 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=MCE-DRUG NAME=Befiradol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144411 SCANS=14687 41.570179 1.632 41.572399 1.732 121.076378 1.014 123.091591 6.115 124.075531 2.367 135.091583 6.219 137.107391 1.519 156.985214 13.692 201.139297 1.175 224.064377 1.595 238.043381 13.495 240.059219 3.891 252.059067 13.097 356.13266 1.116 374.097748 1.609 374.144073 100.0 394.150818 23.702999 END IONS BEGIN IONS TITLE=CCMSLIB00010144412 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144412 SCANS=14688 41.038658 0.123 42.033913 1.986 43.017921 0.07 44.049564 0.04 44.521675 0.212 45.131222 0.118 45.133698 0.076 47.021866 0.077 50.015144 0.073 51.022968 0.889 52.030792 0.3 53.002281 0.146 53.013432 0.046 53.038612 17.209 53.041405 0.042 54.033848 0.062 54.778229 0.047 55.017895 2.364 56.049492 3.987 57.013512 0.263 58.065144 0.225 59.029114 0.058 63.022903 0.273 64.030754 0.092 65.038559 2.841 66.033813 0.067 66.04641 0.335 67.041649 0.117 67.054222 1.235 68.049461 0.107 70.021286 0.04 74.015045 0.21 75.022881 0.204 76.030678 0.067 77.038567 1.053 78.033821 0.167 78.046471 0.063 79.017853 0.679 79.041649 2.225 79.054207 1.649 80.02565 0.095 80.049423 0.624 80.062035 0.044 81.013443 0.059 81.03347 5.821 81.035904 0.07 81.057266 0.049 81.069862 0.054 83.029106 0.526 83.060318 1.039 84.068169 0.256 86.015045 0.052 87.022873 0.194 89.038528 0.162 90.033806 0.111 91.041641 0.454 91.054192 0.451 92.025627 0.052 92.049431 0.858 93.03347 0.474 93.057281 0.534 93.069908 0.108 94.021263 0.069 94.028755 0.084 94.041336 0.337 94.061485 0.044 94.065109 18.575001 94.068108 0.141 95.036613 0.037 95.049133 1.421 95.073021 0.032 96.036911 0.434 96.044373 0.294 98.015038 0.124 98.036278 0.057 99.022873 0.321 100.030624 0.071 101.038551 0.064 103.05423 0.07 104.049438 0.221 105.033501 0.076 105.044724 0.201 105.057343 0.054 105.069878 0.041 106.028748 0.08 106.065102 0.737 107.012749 1.482 107.029099 0.152 107.036568 2.395 107.049126 1.364 107.060326 0.217 107.072884 0.089 108.020523 0.037 108.044334 0.188 108.056923 0.038 108.080734 0.093 109.028374 1.141 109.030655 0.03 109.044777 1.884 109.052193 0.121 109.064659 0.057 110.059998 0.87 111.022881 0.063 111.044121 0.068 112.051872 0.033 113.038719 0.109 115.054184 0.461 116.049469 0.086 117.057266 0.115 118.028709 0.17 118.065094 0.325 119.036583 0.401 119.049088 0.142 119.060349 0.167 120.036926 1.045 120.04438 0.309 120.080788 0.21 121.028404 0.037 121.044754 0.245 121.0522 0.14 121.06485 0.132 122.039993 0.116 122.054733 0.148 122.06002 26.002001 122.062096 0.338 122.065224 0.181 122.068054 0.036 122.096451 0.04 123.022881 0.072 123.04406 0.063 125.038513 0.257 126.046333 0.54 127.054169 0.07 128.062012 0.067 129.044678 0.192 130.065125 0.042 131.029114 0.099 131.049149 0.03 131.060379 0.103 132.044403 0.079 132.068192 0.379 132.080841 0.113 133.039978 0.03 133.0448 1.655 133.052261 0.106 133.076004 0.13 134.023682 0.066 134.040054 0.04 134.047424 0.167 134.052612 0.1 134.060028 0.532 135.031509 0.238 135.044052 0.805 135.047867 0.079 135.055252 0.57 135.060364 0.049 135.067825 0.158 135.091675 0.031 136.039276 2.984 136.041733 0.035 136.051834 0.308 136.075699 0.112 137.038528 0.294 137.059692 0.13 138.046402 0.209 138.055008 0.032 139.054184 0.712 140.049454 0.217 140.061981 0.149 141.069809 0.471 143.049118 0.06 144.036942 0.153 145.044785 0.23 145.064743 0.168 146.015182 0.036 146.03981 0.048 146.052567 5.275 146.055237 0.066 146.060013 0.291 147.044022 0.05 147.055222 0.469 147.060379 0.259 148.039291 0.181 148.055634 0.203 148.063141 0.052 148.075623 0.162 149.038513 0.075 149.04715 0.131 149.059723 0.23 149.063461 0.035 149.070862 0.029 149.713272 0.028 149.715805 0.13 149.718124 0.06 150.046387 0.411 150.054962 14.744 150.062027 0.088 150.064148 0.036 150.067444 0.726 150.091217 0.067 151.054153 0.039 151.062698 0.045 151.075333 0.041 152.070557 0.069 153.054565 0.04 153.057297 0.065 155.060303 0.059 156.037094 0.033 157.044815 0.906 158.040085 0.167 158.052643 0.251 159.060455 2.219 160.05571 0.062 160.063171 0.051 160.068253 0.597 160.075745 0.053 161.063568 0.272 161.070923 0.06 161.076065 0.717 162.04245 0.069 162.055023 1.436 162.078796 0.061 163.050262 0.301 163.055389 0.231 163.062805 3.184 163.075409 0.416 163.086624 0.111 164.049515 0.188 164.062561 0.065 164.070602 12.42 164.078796 0.084 165.057373 0.042 165.078506 1.018 166.065201 0.6 167.073013 1.104 168.037048 0.147 168.080872 0.614 169.044952 0.044 169.064804 0.093 170.052704 1.594 171.047852 0.054 171.060547 0.851 172.055786 0.824 173.051071 0.233 173.063614 0.679 173.514999 0.063 173.518982 0.098 173.521561 0.101 173.524796 0.103 173.526321 0.059 173.528763 0.083 173.532028 0.062 174.055099 1.198 174.072159 0.077 175.062927 0.05 176.070862 0.235 177.066116 0.03 177.078751 0.23 178.049759 0.364 178.057114 0.314 178.06076 0.05 178.066803 0.08 178.069122 0.088 178.071655 0.131 178.074493 0.215 178.078156 0.603 178.086319 100.0 178.093353 0.036 178.09552 0.699 178.09819 0.247 178.100616 0.108 178.103317 0.039 178.108734 0.07 178.115509 0.287 178.123169 0.429 178.13353 0.168 178.143967 0.096 179.089813 0.08 184.055862 0.676 185.063705 1.414 185.082901 0.072 186.071548 3.624 187.05542 0.054 187.079224 5.385 188.071091 0.108 188.074158 0.061 188.076935 0.231 188.07933 0.044 188.08197 0.032 188.087067 32.335999 188.094528 0.048 188.096924 0.207 188.099838 0.073 188.105591 0.044 188.126572 0.076 189.065918 0.053 190.073792 0.294 190.08638 1.429 191.081619 2.316 200.087433 0.183 202.08638 0.118 203.081573 0.055 205.097534 0.275 217.097305 0.04 218.105255 0.478 219.095352 0.168 219.100494 0.159 219.103104 0.133 219.113007 23.472 219.122894 0.074 219.125778 0.13 219.129059 0.055 219.132767 0.039 220.120972 4.329 229.114227 0.383 406.192932 5.748 END IONS BEGIN IONS TITLE=CCMSLIB00010144413 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144413 SCANS=14689 44.52018 0.152 44.522587 0.217 45.131222 0.198 45.133698 0.127 56.049362 0.823 83.060158 0.474 106.06472 0.134 109.04467 0.111 109.05233 0.112 122.05999 0.909 133.045013 0.112 134.060028 0.19 135.04393 0.158 135.054688 0.103 136.039291 0.14 136.051056 0.107 146.052689 0.278 147.054428 0.12 150.054962 1.583 159.060486 1.174 161.075974 0.225 162.055405 0.417 163.062775 0.257 163.075516 0.246 164.070694 5.242 165.078491 1.711 166.065048 0.224 168.081009 0.166 171.060852 0.129 173.063339 0.113 173.514999 0.106 173.518982 0.164 173.521317 0.169 173.525879 0.158 173.528763 0.14 173.532028 0.105 174.055069 0.38 174.072159 0.129 176.071106 0.348 177.078934 0.387 178.049759 0.612 178.057114 0.528 178.08638 100.0 178.115509 0.482 178.123169 0.722 178.13353 0.282 178.143967 0.162 179.089737 0.116 185.063751 2.377 185.082901 0.121 186.071625 6.09 187.079224 0.534 188.08728 18.958 188.126572 0.127 190.086578 0.803 191.081787 1.341 200.087433 0.307 202.086487 0.103 205.097565 0.462 218.105652 0.252 219.094666 0.282 219.113251 15.735 220.121094 7.275 229.114227 0.643 406.192932 9.659 END IONS BEGIN IONS TITLE=CCMSLIB00010144414 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144414 SCANS=14690 164.070816 2.96 173.521317 1.792 178.086319 45.438 186.072083 1.501 188.087158 56.994999 219.11319 100.0 220.120941 32.316002 406.193665 12.737 END IONS BEGIN IONS TITLE=CCMSLIB00010144415 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144415 SCANS=14691 44.520134 0.152 44.522575 0.217 56.049362 0.823 83.060127 0.474 106.06472 0.134 109.04467 0.111 109.05233 0.112 122.059952 0.909 133.045013 0.112 134.059921 0.19 135.04393 0.158 135.054688 0.103 136.039291 0.14 136.051056 0.107 146.052689 0.278 147.054428 0.12 150.054901 1.583 159.060486 1.174 161.075974 0.225 162.055176 0.417 163.062775 0.257 163.075424 0.195 164.070633 5.114 165.078506 1.711 166.065048 0.224 168.081009 0.166 171.060852 0.129 173.063339 0.113 173.525879 0.158 174.055084 0.38 174.072159 0.129 176.071182 0.348 177.078934 0.221 178.049637 0.612 178.057114 0.528 178.086334 100.0 178.115524 0.482 178.123032 0.722 178.133514 0.282 178.143951 0.162 179.089737 0.116 185.063736 2.377 185.082901 0.121 186.071548 6.09 187.079224 0.534 188.08725 10.427 190.086502 0.803 191.081726 1.316 200.087433 0.307 202.086487 0.103 205.097244 0.198 218.105637 0.223 219.11319 1.734 220.121048 0.627 229.113663 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010144416 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144416 SCANS=14692 45.131222 1.258 45.133698 0.809 173.518982 1.042 173.528763 0.892 178.086578 5.189 188.087204 33.384998 219.094666 1.795 219.113144 100.0 220.120941 10.968 406.19281 61.386002 END IONS BEGIN IONS TITLE=CCMSLIB00010144417 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144417 SCANS=14693 44.520245 0.133 44.522602 0.241 56.04937 0.657 83.060188 0.589 122.060196 0.188 134.060226 0.141 150.055145 0.625 159.060486 0.219 162.056091 0.186 163.075577 0.319 164.07074 6.795 165.078476 1.709 173.514999 0.137 173.532028 0.136 174.055023 0.245 176.070999 0.364 177.078934 0.501 178.049927 0.641 178.057129 0.515 178.086456 100.0 178.115479 0.568 178.123337 0.741 178.133545 0.287 178.143982 0.148 185.063828 0.509 186.071701 5.88 187.079224 0.134 188.087357 24.575001 188.126572 0.165 190.08667 1.021 191.081863 1.739 200.087433 0.241 205.097702 0.599 218.105667 0.326 219.113419 17.929001 220.121185 9.43 229.114395 0.834 406.19397 0.216 END IONS BEGIN IONS TITLE=CCMSLIB00010144418 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144418 SCANS=14694 44.520134 0.152 44.522575 0.217 56.049324 0.823 83.060135 0.474 106.06472 0.134 109.04467 0.111 109.05233 0.112 122.059959 0.909 133.045013 0.112 134.059921 0.19 135.04393 0.158 135.054688 0.103 136.039291 0.14 136.051056 0.107 146.052689 0.278 147.054428 0.12 150.054916 1.583 159.060455 1.174 161.075974 0.225 162.055176 0.417 163.062775 0.257 163.075424 0.195 164.070633 5.114 165.078476 1.711 166.065048 0.224 168.081009 0.166 171.060852 0.129 173.063339 0.113 173.525284 0.15 174.055084 0.38 174.072159 0.129 176.071182 0.348 177.078934 0.221 178.04953 0.612 178.057114 0.528 178.086334 100.0 178.115524 0.482 178.123016 0.722 178.133514 0.282 178.143951 0.162 179.089737 0.116 185.063782 2.377 185.082901 0.121 186.071564 6.09 187.079254 0.534 188.087265 10.427 190.086578 0.803 191.081757 1.316 200.087433 0.307 202.086487 0.103 205.097244 0.198 218.105637 0.223 219.113266 1.734 220.121033 0.627 229.113663 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010144419 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=MCE-DRUG NAME=Adoprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144419 SCANS=14695 45.131222 1.258 45.133698 0.809 173.528763 0.892 178.086685 5.189 188.087311 33.384998 219.094666 1.795 219.113251 100.0 220.121063 10.968 406.193115 61.386002 END IONS BEGIN IONS TITLE=CCMSLIB00010144420 PEPMASS=449.075 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=MCE-DRUG NAME=666260-75-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F INCHI=InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27) INCHIAUX=TWQYWUXBZHPIIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144420 SCANS=14696 148.111862 7.244 149.715714 18.474001 149.718979 16.667 173.5168 5.703 173.52359 9.074 173.526474 4.341 173.531021 7.164 263.960236 8.288 271.013 19.132999 304.970917 5.982 305.981323 13.432 306.966125 6.657 311.042084 6.935 333.9758 100.0 449.076172 7.744 END IONS BEGIN IONS TITLE=CCMSLIB00010144421 PEPMASS=449.075 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=MCE-DRUG NAME=666260-75-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F INCHI=InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27) INCHIAUX=TWQYWUXBZHPIIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144421 SCANS=14697 148.111862 7.244 149.718979 16.667 173.5168 5.703 173.531021 7.164 263.960236 8.288 271.013 19.132999 304.970917 5.982 305.981323 13.432 306.966125 6.657 311.042084 6.935 333.975983 100.0 449.076172 7.744 END IONS BEGIN IONS TITLE=CCMSLIB00010144422 PEPMASS=449.075 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=MCE-DRUG NAME=666260-75-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F INCHI=InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27) INCHIAUX=TWQYWUXBZHPIIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144422 SCANS=14698 149.718979 23.42 333.976349 100.0 449.076172 10.881 END IONS BEGIN IONS TITLE=CCMSLIB00010144423 PEPMASS=449.075 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=MCE-DRUG NAME=666260-75-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F INCHI=InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27) INCHIAUX=TWQYWUXBZHPIIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144423 SCANS=14699 148.111862 22.068001 173.531021 21.826 263.960236 25.249001 271.013 58.291 304.970917 18.225 305.981323 40.922001 306.966125 20.280001 311.042084 21.129 333.976654 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144425 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144425 SCANS=14701 41.038654 2.685 42.033894 6.067 42.232407 0.668 42.233994 0.5 44.049534 2.525 49.796036 1.596 53.038624 0.793 53.516731 0.235 55.054222 13.814 56.049503 0.339 62.4729 0.678 67.054253 0.503 68.049438 1.121 69.069855 2.954 70.065018 8.881 79.054268 0.297 80.049416 0.7 81.057259 1.026 82.065094 0.519 83.029144 0.393 83.072922 0.936 92.030571 0.332 94.06514 0.263 96.080673 5.206 97.032257 0.432 98.040062 0.474 98.096283 57.75 98.099251 0.916 98.103195 0.949 98.107224 0.724 107.047768 0.325 111.02404 0.316 113.039749 0.278 113.050819 0.299 120.025574 0.32 121.05098 0.418 122.058685 0.347 123.024055 0.456 124.076172 0.468 137.038422 0.395 137.050903 0.236 138.046127 0.256 140.061905 0.262 149.701401 0.325 149.707504 0.596 149.709641 0.456 149.713531 0.567 149.716095 2.006 149.718781 0.521 149.725174 0.375 150.053665 1.494 151.054077 0.386 156.985306 0.896 157.044632 0.407 158.052444 0.262 161.05217 0.316 165.057129 0.241 166.065063 0.607 171.047699 0.478 173.515533 0.61 173.521774 0.632 173.524506 1.102 173.526688 0.981 173.529007 0.874 175.054611 0.235 185.063522 0.38 186.047455 0.696 186.071198 2.024 188.049667 0.392 188.062851 0.717 189.057129 0.233 189.069778 0.822 190.065063 0.907 193.040909 0.58 201.058121 0.917 202.042496 0.36 202.065186 0.643 203.072952 0.417 212.093369 0.239 213.057678 0.402 214.066238 100.0 214.078308 0.756 215.073471 0.904 216.068176 2.092 216.080872 0.387 217.064789 0.299 217.07605 0.742 217.08844 0.399 218.060043 0.534 225.050934 0.459 225.064728 0.722 226.102402 0.472 227.073013 0.311 228.068268 0.454 228.081604 0.283 229.05336 4.826 230.083923 0.755 231.06897 0.928 231.091507 0.505 232.055756 0.591 233.063629 0.583 234.063232 0.199 234.071426 0.564 239.061325 0.236 240.081863 0.878 240.087891 0.222 241.07608 1.072 241.0896 0.467 242.05986 0.232 242.08403 0.751 243.067688 0.394 244.06311 3.237 245.063431 0.251 245.070938 6.248 246.057358 1.667 247.079559 0.26 251.053848 0.453 252.061798 0.8 253.069702 0.345 253.08963 1.11 254.084213 0.226 254.097397 0.258 256.099365 0.305 257.083099 0.216 258.078735 0.756 259.066467 0.353 259.085876 0.221 260.050659 0.374 260.074341 1.003 261.058685 0.267 261.082184 4.845 262.089844 0.282 263.073914 0.332 265.069885 0.224 266.065002 1.495 269.070923 0.645 270.078979 0.39 272.058411 0.26 273.057709 0.224 273.065979 3.022 274.053711 0.346 275.062256 0.313 275.074402 0.379 276.106049 0.206 280.056793 0.26 280.064362 0.234 280.08078 0.99 281.064697 1.495 281.088715 1.036 282.128906 4.31 283.080353 1.982 284.094543 0.416 288.069336 0.624 288.089386 0.934 289.07724 2.622 290.084991 0.633 293.064636 0.275 294.060242 0.525 298.07489 7.678 301.060822 0.286 303.068756 0.312 304.101105 0.933 308.07547 3.044 309.059814 0.389 309.083435 12.127 316.083496 0.359 317.072021 0.946 320.075439 0.583 321.083374 8.301 322.091156 1.421 324.106598 0.611 332.095123 1.95 337.078125 39.785 348.070221 0.398 352.101532 10.346 353.072968 0.251 360.090149 0.463 365.072083 0.62 380.096619 35.122002 389.145538 0.99 405.140594 1.418 420.164429 2.145 448.158875 74.455002 562.274658 27.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010144426 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144426 SCANS=14702 42.2318 0.904 42.233994 0.676 44.04953 0.723 49.793789 1.712 49.79668 2.066 55.054127 5.982 62.4729 0.916 69.069778 1.49 70.064919 9.579 96.080452 2.448 98.096107 52.757999 98.103195 1.284 98.107224 0.979 124.076172 0.633 149.707504 0.806 149.719528 0.705 156.985306 1.212 173.515533 0.825 173.523941 1.49 173.526764 1.326 173.529007 1.182 214.066376 10.182 229.053391 1.559 246.057251 0.642 273.066132 0.636 282.128754 2.847 304.102173 0.744 309.083954 2.559 321.083588 2.089 322.091492 0.767 324.106598 0.712 332.094574 1.104 337.078461 16.607 352.101715 12.855 365.07132 0.7 380.097046 40.471001 389.145233 0.787 405.140594 1.832 420.164978 2.307 448.159027 100.0 562.274658 37.674 END IONS BEGIN IONS TITLE=CCMSLIB00010144427 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144427 SCANS=14703 42.2318 2.096 42.233994 1.568 44.04953 1.677 49.793961 1.955 49.796787 1.575 55.054234 13.873 69.069817 3.456 70.065056 22.214001 96.08075 4.573 98.096352 64.978996 124.076172 1.469 156.985306 2.811 173.515869 1.914 173.526764 3.075 214.066376 23.612 229.053391 3.615 246.057251 1.489 273.066132 1.475 282.128754 6.602 304.102173 1.724 309.083954 5.935 321.083588 4.844 322.091492 1.779 324.106598 1.651 332.094574 2.561 337.078461 38.513 352.101715 29.809999 365.07132 1.623 380.097168 93.852997 389.145233 1.824 405.140594 4.248 420.165222 5.35 448.15918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144428 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144428 SCANS=14704 62.4729 2.432 98.096298 17.752001 149.707504 2.141 149.719528 1.871 173.515152 1.996 173.529007 3.137 448.15921 25.247 562.274658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144429 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144429 SCANS=14705 49.793705 1.712 49.796646 2.066 55.053921 3.185 69.069687 0.639 70.06472 6.609 96.080215 2.448 98.095955 52.757999 98.103195 1.284 98.107224 0.979 173.523941 1.49 380.096344 5.6 420.164307 0.81 448.158936 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144430 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144430 SCANS=14706 42.2318 2.096 42.233994 1.568 44.04953 1.677 49.793961 1.955 49.796787 1.575 55.054234 13.873 69.069817 3.456 70.065056 22.214001 96.08075 4.573 98.096352 64.978996 124.076172 1.469 156.985306 2.811 173.526764 3.075 214.066376 23.612 229.053391 3.615 246.057251 1.489 273.066132 1.475 282.128754 6.602 304.102173 1.724 309.083954 5.935 321.083588 4.844 322.091492 1.779 324.106598 1.651 332.094574 2.561 337.07843 38.513 352.101715 29.809999 365.07132 1.623 380.097076 93.852997 389.145233 1.824 405.140594 4.248 420.165222 5.35 448.159119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144431 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144431 SCANS=14707 62.4729 2.432 98.096298 17.752001 149.707504 2.141 149.719528 1.871 173.515152 1.996 448.159302 25.247 562.274536 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144432 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144432 SCANS=14708 49.793705 1.712 49.796646 2.066 55.053921 3.185 69.069687 0.639 70.06472 6.609 96.080215 2.448 98.095947 52.757999 98.103195 1.284 98.107224 0.979 173.52356 1.462 380.096344 5.6 420.164307 0.81 448.158875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144433 PEPMASS=362.151 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=MCE-DRUG NAME=PF-06650833 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 INCHIAUX=JKDGKIBAOAFRPJ-ZBINZKHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144433 SCANS=14709 40.261894 0.083 41.038563 0.229 42.033798 0.137 44.013199 3.256 48.0243 0.282 51.022961 0.287 52.030769 0.226 53.038498 0.425 54.769718 0.218 55.054092 0.357 59.029022 0.243 62.015114 0.283 63.022923 1.024 65.038582 0.225 66.009972 0.099 66.046417 0.126 67.041634 0.075 67.053963 0.311 68.049278 0.837 69.069695 1.205 73.044563 1.046 74.039803 0.212 75.022911 0.41 76.030762 0.276 77.038559 0.727 78.046364 5.644 79.041641 0.307 79.053993 1.779 80.049454 0.11 81.057137 0.245 81.064568 0.109 81.069672 3.388 82.041313 0.165 82.06488 0.794 86.039993 0.081 87.022964 0.084 88.030731 1.252 89.038574 8.339 89.041054 0.102 90.033768 0.107 90.046349 0.078 91.054245 1.391 92.025589 0.111 92.049454 0.07 94.064964 0.633 95.04911 1.192 96.080589 1.397 99.060455 0.154 100.018066 0.075 101.039146 0.236 101.075981 0.311 102.034805 0.362 102.046463 0.135 103.041664 1.378 103.054276 2.094 104.049469 2.248 105.033478 3.818 105.044724 0.201 105.057312 0.953 106.041298 8.683 106.043526 0.071 109.06488 0.116 114.033882 2.91 115.041649 1.999 116.025749 0.288 116.049515 5.372 116.086922 1.621 117.020935 0.099 117.033539 2.489 117.05732 0.509 118.041466 0.165 118.065155 1.158 119.049141 0.452 120.044258 0.091 121.064911 0.541 124.075554 0.407 127.041603 0.08 128.049515 4.536 129.033585 0.064 129.044724 0.441 130.039978 0.058 130.052643 0.239 130.065216 0.432 131.033615 0.063 131.036636 3.866 131.04921 0.098 132.044418 1.499 133.052277 10.677 134.036255 7.153 134.060104 1.797 137.023285 0.103 139.075485 0.081 141.021042 0.073 141.044846 1.955 142.028885 0.807 143.036652 1.68 144.044449 10.065 144.051071 0.054 144.055664 0.527 144.081863 2.103 145.052292 0.15 146.060043 8.469 147.055511 0.086 148.039459 0.179 148.063278 0.149 148.075882 0.115 149.047241 0.427 149.05986 0.28 149.706512 0.108 149.710297 0.099 149.712814 0.125 149.71608 0.373 149.72049 0.085 149.723434 0.058 149.727707 0.111 154.040054 0.11 156.044495 0.303 158.047745 0.439 158.06012 8.595 159.031631 3.174 159.055435 0.461 160.039459 0.999 160.063171 0.111 161.037094 0.07 161.03923 0.227 161.047165 32.720001 161.053818 0.232 161.057358 0.092 161.059784 0.176 162.055099 0.306 169.039871 3.423 172.039368 0.399 173.51738 0.142 173.521194 0.059 173.523285 0.175 173.526001 0.14 174.055145 4.377 175.062973 0.139 176.034561 0.31 176.058456 0.314 176.061646 0.087 176.07074 21.603001 176.078796 0.133 184.039581 0.235 186.042572 0.261 187.026596 1.083 187.05043 1.969 188.034622 0.083 188.058304 0.056 201.066071 4.279 202.038742 0.18 202.041046 0.101 202.050003 28.57 202.060974 0.171 202.06427 0.079 204.053284 0.352 205.037262 2.285 206.959503 0.167 219.01297 0.127 219.026855 0.48 219.036789 0.427 219.053589 0.058 219.056839 0.123 219.064178 0.71 219.06662 0.673 219.076675 100.0 219.0867 0.263 219.08931 0.634 219.092697 0.318 219.096161 0.107 219.099823 0.066 219.116547 0.281 219.126984 0.419 345.125519 1.43 362.1521 1.68 END IONS BEGIN IONS TITLE=CCMSLIB00010144434 PEPMASS=362.151 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=MCE-DRUG NAME=PF-06650833 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 INCHIAUX=JKDGKIBAOAFRPJ-ZBINZKHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144434 SCANS=14710 41.038506 0.383 42.033737 0.229 44.012978 0.349 48.024258 0.472 53.03838 0.71 54.770409 0.2 55.054047 0.597 59.02898 0.406 67.053963 0.521 68.04921 1.4 69.069633 2.016 73.044525 1.751 74.039703 0.355 79.053955 2.977 81.057045 0.409 81.064568 0.183 81.069649 5.67 82.06488 1.329 94.064926 1.059 95.048889 0.524 96.080544 2.338 99.060455 0.258 101.039505 0.394 101.075897 0.521 102.034775 0.606 116.086845 1.865 118.065025 0.229 124.075539 0.682 128.049362 0.771 132.044189 0.427 133.052246 0.209 144.04422 1.85 144.081863 3.519 146.05986 4.775 158.059952 2.662 159.031555 0.196 161.046982 19.000999 161.059784 0.295 169.039749 0.521 172.038788 0.198 173.51738 0.238 174.055054 3.224 176.070618 17.15 187.02652 0.504 187.050262 0.63 201.066025 2.699 202.050079 23.426001 204.053238 0.32 205.037323 1.081 206.959503 0.28 219.01297 0.212 219.026855 0.804 219.036789 0.714 219.076767 100.0 219.116547 0.471 219.126984 0.702 345.125519 2.392 362.1521 2.811 END IONS BEGIN IONS TITLE=CCMSLIB00010144435 PEPMASS=362.151 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=MCE-DRUG NAME=PF-06650833 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 INCHIAUX=JKDGKIBAOAFRPJ-ZBINZKHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144435 SCANS=14711 41.038506 1.637 42.033737 0.977 44.012978 1.491 48.024258 2.017 53.03838 3.032 55.054047 2.548 59.02898 1.733 67.053963 2.225 68.04921 5.977 69.069603 8.605 73.04451 7.473 74.039703 1.517 79.053925 12.708 81.057045 1.747 81.069603 24.202999 82.064842 3.658 94.064842 4.519 95.048889 2.237 96.080467 9.981 99.060448 0.897 101.039505 1.684 101.075882 1.308 102.034645 2.016 116.086708 6.124 118.065025 0.979 128.049362 3.291 132.044189 1.824 133.052246 0.892 144.04422 7.896 144.081558 1.35 146.05986 20.381001 158.059952 11.364 159.031555 0.835 161.046982 81.112 161.059784 1.258 169.039749 2.224 172.038788 0.845 173.517654 1.017 174.055054 13.763 176.070602 73.207001 187.02652 2.151 187.050262 2.69 201.066025 11.522 202.049973 100.0 204.053238 1.367 205.037323 4.614 206.959503 1.195 219.076614 98.195 END IONS BEGIN IONS TITLE=CCMSLIB00010144436 PEPMASS=362.151 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=MCE-DRUG NAME=PF-06650833 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 INCHIAUX=JKDGKIBAOAFRPJ-ZBINZKHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144436 SCANS=14712 54.770409 0.2 69.069748 0.507 73.044601 0.416 79.054077 0.664 81.064568 0.183 81.069725 3.965 82.064957 1.329 94.065254 0.27 95.048882 0.358 96.080681 1.051 99.060463 0.258 101.075912 0.521 102.034874 0.606 116.086975 1.865 124.075706 0.682 144.08197 3.519 161.047333 0.415 173.517029 0.191 176.071182 0.661 202.050293 11.283 219.01297 0.212 219.027145 0.804 219.036865 0.714 219.07692 100.0 219.116776 0.395 219.127243 0.644 345.125641 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010144437 PEPMASS=362.151 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=MCE-DRUG NAME=PF-06650833 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1 INCHIAUX=JKDGKIBAOAFRPJ-ZBINZKHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144437 SCANS=14713 81.069595 1.368 82.064758 0.587 96.080681 0.207 116.086746 0.535 124.075249 0.422 144.081757 3.011 202.050156 3.689 219.026489 0.667 219.036667 0.521 219.076645 100.0 219.116364 0.492 219.12674 0.733 345.125458 2.497 362.1521 2.934 END IONS BEGIN IONS TITLE=CCMSLIB00010144438 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144438 SCANS=14714 41.026062 0.676 41.038631 1.223 42.033882 1.51 43.041698 0.404 46.236683 0.453 51.022945 0.484 52.018185 0.907 53.026028 0.335 53.038586 0.27 54.033836 3.921 55.017883 0.198 56.049458 14.053 63.022907 0.36 64.018166 0.24 65.038544 11.498 66.033783 6.535 66.041939 0.206 67.029045 0.55 67.041611 5.703 68.049423 0.717 69.04467 0.526 77.038551 0.265 78.033798 0.513 78.046349 0.426 79.041573 0.557 79.054192 0.37 80.036827 0.346 80.049316 0.835 81.044624 15.615 82.052452 0.258 82.06501 0.322 83.060242 0.959 84.044334 0.193 91.041649 0.229 91.054169 2.595 92.049408 4.844 92.05751 0.83 93.044655 8.301 94.052452 23.382 94.055183 0.326 95.049088 0.899 95.060265 4.541 96.044327 0.467 96.052414 0.347 97.039581 0.32 103.054192 0.377 104.061981 0.52 105.044586 0.185 107.060234 5.163 108.055428 2.039 108.068077 3.501 109.075905 4.1 110.060005 2.514 110.071175 6.681 111.055222 30.625 111.059746 0.226 115.054169 0.414 116.057556 0.275 117.044632 0.236 117.069839 0.279 118.052521 0.609 118.073174 0.241 119.060318 39.556 119.065933 0.18 119.085442 6.193 120.055557 76.792999 120.059578 0.543 120.063286 0.552 120.088783 3.408 121.063431 0.344 122.071068 1.805 134.071106 4.096 135.055237 0.32 135.079147 1.338 136.080643 0.54 136.086853 100.0 136.09137 0.76 136.096466 0.583 162.066071 1.228 163.073959 0.727 165.070129 0.785 167.085663 0.36 173.520554 0.541 173.527008 0.538 173.530487 0.509 225.052292 0.499 251.068802 0.578 281.04425 0.335 281.079987 0.475 291.063416 0.673 398.111572 0.658 416.121765 23.552 END IONS BEGIN IONS TITLE=CCMSLIB00010144439 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144439 SCANS=14715 46.236683 0.944 56.04932 11.493 66.033638 1.805 67.04155 0.783 68.049393 0.746 80.04911 0.759 81.044502 15.622 83.060097 1.593 92.04921 1.729 93.044518 8.284 94.052307 28.152 95.060173 9.463 107.060143 10.721 108.055336 4.249 108.067993 5.195 109.075844 8.544 110.060265 1.133 110.071075 8.933 111.055099 36.132 119.060204 29.434 119.085251 6.139 120.05545 68.466003 120.063805 1.151 120.088593 3.108 122.071068 3.761 134.071091 8.535 135.079132 2.789 136.086777 100.0 136.09642 1.216 162.066071 2.56 163.073959 1.515 165.070129 1.635 167.085663 0.749 173.520554 1.127 173.527008 1.122 173.530487 1.06 225.052292 1.04 251.068802 1.204 281.04425 0.699 281.079987 0.99 291.063416 1.403 398.111572 1.371 416.121765 49.081001 END IONS BEGIN IONS TITLE=CCMSLIB00010144440 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144440 SCANS=14716 56.049316 17.136999 66.033638 2.692 67.04155 1.168 68.049393 1.112 80.04911 1.132 81.044495 23.292999 83.060074 2.375 92.04921 2.578 93.04451 12.351 94.052292 41.976002 95.06015 14.11 107.060158 15.985 108.055321 6.336 108.068008 7.746 109.075829 12.739 110.060265 1.689 110.071075 8.193 111.055084 53.873001 119.060173 43.887001 119.085388 7.042 120.055458 55.376999 120.088631 3.534 122.071045 5.214 134.071121 6.785 135.078903 1.524 136.086761 100.0 136.096588 1.262 162.065628 1.12 165.070129 2.439 167.085663 1.117 173.526886 1.673 173.530487 1.581 225.052292 1.551 251.068558 1.796 281.04425 1.042 291.063599 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010144441 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144441 SCANS=14717 46.236683 1.922 110.07074 1.96 119.084984 12.507 120.055077 16.110001 120.08847 5.989 134.070786 2.182 136.086365 10.53 173.520416 1.965 173.528198 1.906 416.121674 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144442 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144442 SCANS=14718 56.049339 3.232 81.04451 4.969 83.06015 0.751 93.044533 4.759 94.052345 10.671 95.060219 4.434 107.06012 4.656 108.055359 1.979 108.067955 2.031 109.07589 3.725 110.071114 8.933 111.05513 23.249001 119.060249 15.375 119.085419 5.822 120.055481 68.466003 120.063805 1.151 120.088676 3.108 122.071091 3.761 134.071121 8.535 135.079224 2.789 136.086807 100.0 136.096298 1.216 162.066208 2.56 163.073959 1.515 173.520676 1.127 173.526138 1.098 251.069168 0.78 281.079987 0.99 291.063202 1.291 398.111572 1.371 416.123566 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010144443 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144443 SCANS=14719 56.049316 17.136999 66.033638 2.692 67.04155 1.168 68.049393 1.112 80.04911 1.132 81.044495 23.292999 83.060074 2.375 92.04921 2.578 93.04451 12.351 94.052292 41.976002 95.06015 14.11 107.060158 15.985 108.055321 6.336 108.068008 7.746 109.075829 12.739 110.060265 1.689 110.071075 8.193 111.055077 53.873001 119.060173 43.887001 119.085388 7.042 120.055458 55.376999 120.088631 3.534 122.071045 5.214 134.071121 6.785 135.078903 1.524 136.086761 100.0 136.096588 1.262 162.065628 1.12 165.070129 2.439 167.085663 1.117 173.526886 1.673 225.052292 1.551 251.068558 1.796 281.04425 1.042 291.063599 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010144444 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144444 SCANS=14720 46.236683 1.922 110.07074 1.96 119.084984 12.507 120.055077 16.110001 120.08847 5.989 134.070786 2.182 136.086365 10.53 173.528198 1.906 416.121552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144445 PEPMASS=416.122 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=MCE-DRUG NAME=Eleclazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144445 SCANS=14721 56.049339 3.232 81.04451 4.969 83.06015 0.751 93.044533 4.759 94.052322 10.671 95.060219 4.434 107.06012 4.656 108.055359 1.979 108.067955 2.031 109.07589 3.725 110.071114 8.933 111.05513 23.249001 119.060257 15.375 119.085419 5.822 120.055489 68.466003 120.063805 1.151 120.088676 3.108 122.071091 3.761 134.071152 8.535 135.079224 2.789 136.086807 100.0 136.096298 1.216 162.066208 2.56 163.073959 1.515 173.520676 1.127 251.069168 0.78 281.079987 0.99 291.063202 1.291 398.111572 1.371 416.123566 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010144446 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144446 SCANS=14722 47.572376 1.026 52.018177 0.783 53.026001 1.719 54.020393 0.951 54.023502 1.07 54.033852 1.936 55.041679 0.905 56.049469 1.157 58.065159 1.278 63.022888 0.849 66.033768 0.561 68.994614 3.269 76.018105 0.666 79.054192 3.806 80.036827 5.04 80.049461 0.462 81.044701 1.168 81.069809 5.497 82.028679 1.746 82.052498 2.412 87.022858 0.659 89.03849 0.562 93.044716 0.564 94.028687 0.687 94.052505 0.445 94.06498 0.734 106.065094 0.707 107.047752 1.5 107.060486 1.747 108.031906 0.621 108.055542 1.972 109.063431 4.838 110.015175 0.491 110.047447 12.304 111.022903 0.646 111.055214 1.621 112.039261 2.643 115.054153 2.046 116.070526 1.605 119.023918 0.964 121.076118 2.365 122.083794 6.512 123.055351 1.754 123.091652 0.676 133.076111 1.405 134.071274 6.642 135.042694 10.469 135.055161 1.769 136.050461 1.785 137.03447 1.974 137.038513 0.682 139.054169 2.386 148.050354 1.046 148.08699 6.87 149.071518 1.14 149.094788 20.968 149.704315 1.418 149.70874 0.841 149.711914 1.628 149.715179 3.674 149.717422 3.179 149.720245 1.158 149.723389 0.626 149.726776 0.475 149.72966 1.683 150.046432 0.765 150.1026 16.563999 151.072815 0.972 151.086594 20.74 152.061996 5.578 153.069824 5.664 154.077667 3.784 160.050461 2.065 160.086868 0.917 161.038605 1.378 162.102432 1.083 163.054337 1.462 164.062057 4.51 165.069931 100.0 165.076279 0.529 166.073486 0.44 166.077774 14.106 167.049164 2.623 170.052719 3.795 173.515228 1.198 173.521255 1.801 173.523819 1.903 173.526352 1.011 173.530243 1.395 173.533386 0.9 174.1026 0.989 176.081955 27.274 181.044708 0.509 181.064835 5.935 182.072784 11.615 183.060593 3.772 183.080612 6.789 184.068314 0.446 185.076263 9.126 185.08107 0.439 189.126129 4.161 190.134003 1.82 191.118118 1.44 193.076172 4.401 207.136993 4.115 209.128281 1.143 216.113251 2.771 231.062073 1.498 234.124512 2.46 236.044586 3.002 249.052383 1.854 250.060135 0.608 251.068024 38.830002 279.06308 84.879997 285.102722 1.703 371.100067 3.566 400.128204 1.163 412.127136 1.716 426.139801 1.101 428.157867 55.912998 468.188599 8.61 486.199768 57.402 END IONS BEGIN IONS TITLE=CCMSLIB00010144447 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144447 SCANS=14723 47.571819 1.209 54.020393 1.121 54.023502 1.261 58.06517 1.506 79.054192 4.484 81.069809 6.476 107.060661 1.306 108.055511 2.323 109.063461 2.342 110.04747 10.58 111.05513 1.558 116.070526 1.89 121.076241 2.786 122.08374 2.395 123.055428 2.067 133.076248 1.232 134.071426 2.324 135.042755 5.158 135.055054 1.625 136.050339 2.103 148.05011 1.232 148.087006 8.094 149.071793 1.343 149.094818 16.398001 149.703873 1.671 149.716278 1.633 149.729355 1.983 150.102631 16.701 151.072815 1.145 151.086639 22.250999 160.050415 1.161 160.086868 1.08 162.102432 1.276 165.070023 25.226 166.077805 3.405 173.515228 1.412 173.52121 2.122 173.525391 2.227 173.530243 1.643 173.533386 1.061 174.1026 1.165 176.082031 32.132 182.072952 5.554 183.080734 3.746 185.076355 5.855 189.126129 4.903 190.134003 2.145 191.118118 1.697 193.076233 2.533 207.136993 4.848 209.128281 1.347 216.113251 3.264 231.062653 1.048 234.124512 2.898 251.068115 34.505001 279.063141 100.0 285.102722 2.007 371.100067 4.201 400.128204 1.37 412.127136 2.022 426.139801 1.297 428.157867 53.84 468.188599 10.144 486.199768 67.627998 END IONS BEGIN IONS TITLE=CCMSLIB00010144448 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144448 SCANS=14724 58.06517 1.506 79.05423 4.484 81.069893 6.476 107.060661 1.306 108.055511 2.323 109.063461 2.342 110.047478 10.58 111.05513 1.558 116.07058 1.745 121.076241 2.786 122.08374 2.395 123.055428 2.067 133.076248 1.232 134.071426 2.324 135.042755 5.158 135.055054 1.625 136.050339 2.103 148.05011 1.232 148.087021 8.094 149.071793 1.343 149.094879 16.398001 150.102661 16.701 151.072815 1.145 151.0867 22.250999 160.050415 1.161 160.086868 1.08 162.102432 1.276 165.070023 25.226 166.077805 3.405 173.515228 1.412 173.530243 1.643 173.533386 1.061 174.1026 1.165 176.082077 32.132 182.072952 5.554 183.080734 3.746 185.076355 5.855 189.126114 4.903 190.134003 2.145 191.118073 1.697 193.076233 2.533 207.137024 4.848 209.128891 1.347 216.113602 3.264 231.062653 1.048 234.124512 2.898 251.068161 34.505001 279.063202 100.0 285.102722 2.007 371.100525 4.201 412.126312 2.022 426.139801 1.297 428.157715 14.057 468.188995 1.846 486.200287 1.394 END IONS BEGIN IONS TITLE=CCMSLIB00010144449 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144449 SCANS=14725 54.020393 1.657 54.023502 1.864 149.703873 2.471 149.716278 2.415 149.729355 2.932 173.525391 3.293 428.158386 2.803 486.19986 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144450 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144450 SCANS=14726 47.571819 2.245 79.054062 2.411 81.069664 6.891 110.047424 2.372 116.07048 3.511 148.08696 3.671 149.094467 4.867 150.102493 6.354 151.086472 17.284 173.52121 3.942 176.081909 19.219999 189.126175 2.593 191.118164 2.394 207.136841 2.291 209.127518 2.042 216.112686 3.667 251.067764 6.536 279.063019 89.888 371.099487 6.194 400.128204 2.544 412.127991 3.747 428.157898 100.0 468.188538 18.841 486.199249 20.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010144451 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144451 SCANS=14727 58.06517 1.506 79.05423 4.484 81.069893 6.476 107.060661 1.306 108.055511 2.323 109.063461 2.342 110.047478 10.58 111.05513 1.558 116.07058 1.745 121.076241 2.786 122.08374 2.395 123.055428 2.067 133.076248 1.232 134.071426 2.324 135.042755 5.158 135.055054 1.625 136.050339 2.103 148.05011 1.232 148.087021 8.094 149.071793 1.343 149.094879 16.398001 150.102661 16.701 151.072815 1.145 151.086685 22.250999 160.050415 1.161 160.086868 1.08 162.102432 1.276 165.070007 25.226 166.077805 3.405 174.1026 1.165 176.082092 32.132 182.072952 5.554 183.080734 3.746 185.076355 5.855 189.126114 4.903 190.134003 2.145 191.118073 1.697 193.076233 2.533 207.137024 4.848 209.128891 1.347 216.113602 3.264 231.062653 1.048 234.124512 2.898 251.068115 34.505001 279.063171 100.0 285.102722 2.007 371.100525 4.201 412.126312 2.022 426.139801 1.297 428.157715 14.057 468.188995 1.846 486.200287 1.394 END IONS BEGIN IONS TITLE=CCMSLIB00010144452 PEPMASS=486.2 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=MCE-DRUG NAME=Sonidegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ INCHIAUX=VZZJRYRQSPEMTK-CALCHBBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144452 SCANS=14728 54.020393 1.657 54.023502 1.864 149.703873 2.471 149.716278 2.415 149.729355 2.932 173.525513 3.182 428.158386 2.803 486.199768 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144458 PEPMASS=422.153 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=MCE-DRUG NAME=Foliglurax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2 INCHI=InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+ INCHIAUX=ZTEDNASHAWNBKQ-NCELDCMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144458 SCANS=14734 41.026005 1.892 42.033848 0.592 44.049461 1.145 46.904179 1.625 46.906891 2.616 56.049385 11.316 58.064831 5.569 70.064896 5.813 72.080521 2.064 77.03849 0.958 78.046204 0.575 88.075317 2.774 91.054131 1.022 95.049011 1.123 98.059753 1.49 100.075447 52.557999 102.090996 3.686 103.054131 1.104 104.049324 0.77 105.033371 1.627 106.041115 1.035 115.054153 0.8 116.049355 2.08 126.09108 1.571 130.065002 2.536 131.048965 2.259 132.044266 2.614 133.010498 0.53 134.005844 1.0 135.013596 13.78 136.02153 0.743 146.059952 1.898 148.021271 5.426 149.029221 1.264 149.708511 0.579 149.711304 1.778 149.715408 3.795 149.717926 2.658 149.720779 1.76 149.724457 0.829 149.731491 0.691 150.000641 2.461 151.021072 0.528 151.038757 1.101 152.01622 17.371 158.059616 0.589 159.013626 1.141 160.021347 36.801998 161.016647 3.078 161.029175 10.232 162.036957 0.781 163.054001 1.66 165.069733 0.794 173.029495 1.003 173.52359 2.255 173.526413 1.421 175.008621 1.893 176.016418 9.998 177.024338 0.636 180.011169 6.263 185.016754 4.845 186.024368 1.535 187.032349 2.256 222.036652 0.712 223.044846 2.067 224.052795 1.094 225.047699 0.662 234.036911 1.02 235.044708 1.209 236.052704 7.296 237.047714 0.826 237.060532 0.551 246.037125 2.428 247.044769 2.611 248.0401 2.268 248.052612 1.508 249.047943 2.72 249.060272 0.602 250.068405 0.869 251.039597 0.706 260.052551 0.988 261.047791 2.77 262.055634 4.36 263.063477 13.096 264.047516 6.98 264.071411 2.287 265.055145 1.895 272.040192 0.579 273.047913 0.98 274.055664 1.229 275.03949 0.802 275.063751 1.447 276.047394 1.104 277.042816 1.077 277.054688 2.347 277.079285 0.546 278.051453 2.712 278.063293 0.678 279.059357 1.694 285.048126 0.528 287.063751 0.881 288.047729 0.685 289.055542 1.326 290.050568 1.616 291.058716 19.973 292.066589 61.377998 293.07431 6.325 303.059204 2.75 305.074249 69.399002 306.058228 1.021 306.082153 7.064 307.053986 6.083 309.069397 9.719 315.058258 0.761 317.07431 13.252 318.082397 3.413 319.089844 7.321 335.085266 3.449 348.116364 12.902 376.111633 8.514 404.143524 1.554 422.153198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144459 PEPMASS=422.153 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=MCE-DRUG NAME=Foliglurax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2 INCHI=InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+ INCHIAUX=ZTEDNASHAWNBKQ-NCELDCMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144459 SCANS=14735 46.904179 1.625 46.906891 2.616 56.049213 1.649 58.064831 5.569 70.064789 5.813 72.080421 2.064 88.075317 2.774 98.059753 1.49 100.075294 36.580002 102.090996 3.686 126.09108 1.571 148.021194 5.426 152.016098 17.371 160.021179 9.487 161.028839 1.488 173.523071 1.793 175.008621 1.893 176.016418 9.998 180.011169 6.263 277.054688 2.347 278.051666 2.712 279.059357 1.694 291.059052 9.831 292.066742 61.377998 293.074554 5.478 303.059784 2.75 305.074493 53.34 306.08252 5.912 307.053986 6.083 309.069489 9.719 317.074432 13.252 318.082397 3.413 319.089844 7.321 335.085266 3.449 348.116364 12.902 376.111633 8.514 404.143524 1.554 422.153198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144460 PEPMASS=422.153 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=MCE-DRUG NAME=Foliglurax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2 INCHI=InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+ INCHIAUX=ZTEDNASHAWNBKQ-NCELDCMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144460 SCANS=14736 56.049213 2.687 58.064831 9.074 70.064789 9.47 72.080467 3.104 88.075356 4.52 100.075302 59.597 102.090965 5.26 148.021194 8.841 152.016129 28.301001 160.021179 15.457 161.028839 2.424 175.008621 3.085 176.016495 16.288 180.011276 10.205 277.054688 3.825 278.051666 4.418 279.058716 2.686 291.059174 16.017 292.066772 100.0 293.074829 5.422 303.059784 4.48 305.074493 86.903 306.082733 5.909 307.053955 4.894 309.069427 5.14 317.074585 21.591999 319.090057 7.461 348.116486 6.339 376.111481 2.725 END IONS BEGIN IONS TITLE=CCMSLIB00010144461 PEPMASS=422.153 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=MCE-DRUG NAME=Foliglurax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2 INCHI=InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+ INCHIAUX=ZTEDNASHAWNBKQ-NCELDCMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144461 SCANS=14737 46.904179 1.625 46.906891 2.616 422.153107 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144462 PEPMASS=422.153 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=MCE-DRUG NAME=Foliglurax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2 INCHI=InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+ INCHIAUX=ZTEDNASHAWNBKQ-NCELDCMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144462 SCANS=14738 58.064827 8.564 70.064796 6.555 72.080376 4.191 88.075272 4.691 98.059753 3.027 100.075279 63.182999 102.091019 7.487 126.09108 3.191 152.015976 7.248 160.021194 4.823 173.523071 3.641 176.016205 6.663 180.010971 6.291 279.059967 3.441 291.058838 11.719 292.066681 100.0 293.074371 11.127 305.074463 78.489998 306.082367 12.008 307.053986 12.355 309.069489 19.74 317.074219 17.024 318.082397 6.932 319.089722 14.87 335.085266 7.006 348.116333 26.205 376.111664 17.292 404.143524 3.156 422.153839 25.671 END IONS BEGIN IONS TITLE=CCMSLIB00010144463 PEPMASS=469.175 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=MCE-DRUG NAME=761437-28-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl INCHI=InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29) INCHIAUX=UYJNQQDJUOUFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144463 SCANS=14739 41.348095 1.718 41.35017 2.203 44.794403 0.675 44.796558 0.908 48.679638 1.061 48.682266 1.445 52.128349 0.636 52.131531 1.595 56.049221 0.568 57.056946 0.572 86.059677 0.33 120.044067 0.4 121.075523 0.467 132.043976 0.505 133.051941 6.378 133.075531 0.33 135.067551 5.558 148.075455 0.902 149.697678 0.138 149.700714 0.144 149.706573 0.227 149.709641 0.156 149.711243 0.322 149.714203 0.931 149.718063 0.862 149.721954 0.279 149.724762 0.174 149.729538 0.18 149.732361 0.124 159.054947 0.474 160.0625 0.975 160.075546 0.376 161.067017 0.369 161.083328 0.313 162.091171 1.01 163.098755 0.318 165.101974 6.759 170.047409 0.301 173.521774 0.498 173.524414 0.571 173.526703 0.502 173.529892 0.462 176.070389 0.649 178.085953 1.496 178.110657 0.292 184.087585 0.38 190.085876 1.087 191.093933 3.195 192.10173 1.243 193.096985 0.3 193.109528 4.381 197.05838 0.639 198.065613 1.089 206.104782 0.476 208.120346 1.257 211.07399 1.167 212.069443 0.737 213.076859 1.064 232.027771 0.526 274.084686 0.499 275.092682 2.26 276.100159 0.154 277.073334 0.419 285.076843 1.205 286.084839 2.763 287.09256 0.699 289.110352 0.285 299.09256 0.368 300.087952 0.346 300.100311 0.742 301.071991 1.435 301.09552 4.917 301.103088 0.478 302.080078 2.011 303.087738 0.67 304.095306 0.703 312.088562 0.448 313.096588 1.772 314.103668 30.306 315.085815 0.432 315.116547 0.286 316.085236 0.368 316.119568 0.343 317.100708 0.552 318.074524 0.14 325.096741 0.349 326.103516 3.178 327.111969 0.733 328.11908 1.037 329.091248 1.37 330.099274 0.716 331.116333 0.629 340.119019 1.113 341.092194 0.636 342.098022 1.551 343.106171 0.8 344.113586 1.59 345.123077 0.401 346.129791 0.455 348.064209 0.918 349.055878 1.555 351.046814 0.39 356.115387 0.428 358.129944 0.691 360.145325 7.164 365.050751 0.914 370.130432 0.71 371.137024 1.143 372.034515 0.654 372.145386 100.0 373.150604 0.417 387.133026 1.01 388.140869 5.372 402.155762 3.79 403.163757 42.257 406.105103 0.539 407.107971 1.733 412.152954 0.282 423.101562 0.361 434.206818 0.577 438.11499 0.334 438.132233 66.356003 438.149597 0.198 438.274536 0.351 469.17334 61.405998 469.330048 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010144464 PEPMASS=469.175 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=MCE-DRUG NAME=761437-28-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl INCHI=InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29) INCHIAUX=UYJNQQDJUOUFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144464 SCANS=14740 41.348095 1.718 41.350315 2.203 44.794403 0.675 44.796913 0.908 48.679638 1.061 48.682419 1.445 52.128349 0.636 52.131531 1.595 56.049221 0.568 57.056946 0.572 86.059677 0.33 120.044067 0.4 121.075523 0.467 132.043915 0.505 133.05191 6.378 133.075531 0.33 135.06752 5.558 148.075409 0.902 149.71225 0.423 159.054947 0.474 160.062393 0.975 160.075546 0.376 161.067017 0.369 161.083328 0.313 162.091217 1.01 163.098755 0.318 165.101959 6.759 170.047501 0.301 173.521835 0.498 173.52655 0.502 173.529892 0.462 176.070389 0.649 178.085938 1.496 178.110657 0.292 184.087585 0.38 190.085876 1.087 191.093933 3.195 192.10173 1.243 193.109512 4.381 197.05838 0.639 198.065491 1.089 206.104782 0.476 208.120346 1.257 211.07402 1.167 212.069611 0.737 213.076859 1.064 232.027771 0.526 274.084991 0.37 275.092743 2.26 277.073334 0.419 286.085571 0.658 287.092743 0.699 289.110352 0.285 299.092529 0.368 301.072113 1.435 301.103088 0.478 302.080261 2.011 303.08783 0.67 304.095306 0.703 312.088562 0.448 313.096954 1.772 314.10379 30.306 315.085541 0.432 315.116547 0.286 316.085236 0.368 316.119568 0.343 317.100708 0.552 325.096741 0.349 326.10434 1.432 327.112152 0.733 328.119415 1.021 329.091583 1.37 330.099579 0.716 331.116333 0.629 340.119049 1.113 341.092194 0.636 342.098022 1.551 343.106171 0.8 344.113556 1.59 345.123077 0.401 346.129791 0.455 348.06424 0.918 349.055878 1.555 351.046814 0.39 356.115387 0.428 358.130157 0.691 360.145386 7.164 365.050751 0.914 370.130432 0.71 371.136963 1.143 372.034515 0.654 372.145538 100.0 373.150604 0.417 387.133026 1.01 388.14093 5.372 402.155975 3.79 403.164124 42.257 406.105103 0.539 407.107666 1.733 412.152954 0.282 423.101562 0.361 434.206818 0.577 438.132324 66.356003 438.274536 0.351 469.17334 61.405998 469.330048 0.395 END IONS BEGIN IONS TITLE=CCMSLIB00010144465 PEPMASS=469.175 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=MCE-DRUG NAME=761437-28-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl INCHI=InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29) INCHIAUX=UYJNQQDJUOUFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144465 SCANS=14741 41.348095 1.718 41.350315 2.203 56.049221 0.568 57.056946 0.572 86.059677 0.33 120.044067 0.4 121.075523 0.467 132.043915 0.505 133.05191 6.378 133.075531 0.33 135.06752 5.558 148.075409 0.902 159.055374 0.474 160.062393 0.975 160.075546 0.376 161.067017 0.369 161.083328 0.313 162.091217 1.01 163.098755 0.318 165.101959 6.759 170.047501 0.301 173.521835 0.498 176.070389 0.649 178.085938 1.496 178.110657 0.292 184.087585 0.38 190.085876 1.087 191.093933 3.195 192.10173 1.243 193.109604 4.381 197.05838 0.639 198.065491 1.089 206.104782 0.476 208.120346 1.257 211.07402 1.167 212.069611 0.737 213.076859 1.064 232.027771 0.526 274.084991 0.37 275.092743 2.26 277.073334 0.419 286.085571 0.658 287.092743 0.699 289.110352 0.285 299.092529 0.368 301.072113 1.435 301.103088 0.478 302.080261 2.011 303.08783 0.67 304.095306 0.703 312.088562 0.448 313.096954 1.772 314.10379 30.306 315.085541 0.432 315.116547 0.286 316.085236 0.368 316.119568 0.343 317.100708 0.552 325.096741 0.349 326.10434 1.432 327.112152 0.733 328.119415 1.021 329.091583 1.37 330.099579 0.716 331.116333 0.629 340.119049 1.113 341.092194 0.636 342.098022 1.551 343.106171 0.8 344.113556 1.59 345.123077 0.401 346.129791 0.455 348.06424 0.918 349.055878 1.555 351.046814 0.39 356.115387 0.428 358.130157 0.691 360.145386 7.164 365.050751 0.914 370.130432 0.71 371.136444 1.143 372.034515 0.654 372.145538 100.0 373.150604 0.417 387.133026 1.01 388.14093 5.372 402.156067 1.204 403.16452 4.269 406.104706 0.539 407.108765 1.464 423.101562 0.361 END IONS BEGIN IONS TITLE=CCMSLIB00010144466 PEPMASS=469.175 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=MCE-DRUG NAME=761437-28-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl INCHI=InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29) INCHIAUX=UYJNQQDJUOUFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144466 SCANS=14742 44.794403 1.017 44.796913 1.368 48.679718 1.599 48.682522 2.178 52.131668 0.419 159.054367 0.541 173.529892 0.696 193.109268 2.409 371.137787 1.065 372.145569 10.383 402.156067 5.712 403.164124 63.682999 406.105865 0.443 407.10675 2.611 412.152954 0.425 434.206818 0.869 438.132507 100.0 438.274536 0.529 469.173431 18.563999 END IONS BEGIN IONS TITLE=CCMSLIB00010144467 PEPMASS=469.175 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=MCE-DRUG NAME=761437-28-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl INCHI=InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29) INCHIAUX=UYJNQQDJUOUFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144467 SCANS=14743 48.679466 0.803 48.682297 1.947 52.128349 1.036 52.131508 2.597 149.71225 0.689 173.52655 0.817 372.146515 0.512 402.154663 0.476 403.163849 5.865 438.132019 72.695999 469.173309 100.0 469.330048 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010144468 PEPMASS=485.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-813160 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1 INCHIAUX=CMVHFGNTABZQJU-HCXYKTFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144468 SCANS=14744 41.027882 1.068 45.696106 2.248 53.924191 1.637 53.927128 1.634 55.029003 1.347 57.069717 6.748 60.044323 3.819 69.044624 0.916 79.0541 4.551 83.060188 3.843 84.04425 4.074 94.039864 0.793 94.065041 1.011 96.044304 1.486 96.055458 1.066 96.080582 17.028 98.071152 9.957 108.080589 5.115 119.060089 1.074 120.067978 3.138 125.081985 7.96 126.065971 11.868 133.075821 0.737 134.096252 18.5 135.079025 1.876 136.06163 0.793 137.107285 1.822 138.091293 2.192 140.117935 0.773 149.10704 0.749 149.708328 0.814 149.710861 3.214 149.71315 4.297 149.715836 6.109 149.718918 2.911 149.721313 2.276 149.723465 1.191 149.728806 0.779 150.08934 1.356 150.102402 20.997999 151.122879 1.122 152.118011 1.017 154.133591 4.594 159.091446 0.799 161.081955 4.256 161.107086 51.390999 162.066162 2.147 162.091278 7.942 166.133652 13.115 167.116531 1.934 167.129303 2.675 168.113068 3.149 173.516342 1.337 173.522293 2.507 173.524933 3.127 173.533142 1.663 176.118073 1.809 178.133682 17.082001 179.117859 1.861 179.141449 6.854 182.128326 1.265 192.124374 4.319 192.147522 1.351 193.133682 1.613 193.14476 0.949 195.160294 3.643 203.128922 10.413 204.112961 6.963 218.128647 0.96 218.139801 15.609 220.144196 2.891 220.155319 33.993 221.139694 14.787 221.152206 0.85 230.139969 9.106 237.170761 21.853001 238.165939 5.761 245.140198 1.871 262.166016 16.056999 263.149933 13.645 274.177429 3.419 275.161255 21.672001 280.176392 5.538 352.174133 1.17 352.223694 30.622 353.207397 2.487 369.250305 55.761002 394.234467 5.139 411.20282 1.322 411.244171 0.779 411.261139 100.0 412.245148 12.282 425.314545 3.384 429.271942 43.019001 467.324615 1.823 485.33429 76.434998 END IONS BEGIN IONS TITLE=CCMSLIB00010144469 PEPMASS=485.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-813160 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1 INCHIAUX=CMVHFGNTABZQJU-HCXYKTFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144469 SCANS=14745 45.69648 2.152 53.924191 1.873 53.927128 1.869 57.069687 7.722 60.044338 4.37 79.054115 5.207 84.04422 4.662 96.044304 1.701 96.080559 19.483999 98.071175 11.393 108.080627 5.853 125.082031 8.538 126.065994 13.58 134.096237 21.167999 137.107285 2.085 138.091293 2.508 149.711273 3.677 149.723465 1.363 150.08934 1.552 150.102386 24.025999 151.122879 1.284 154.133575 5.256 161.107086 58.801998 162.066238 2.457 162.091339 9.087 166.133667 15.006 167.116531 2.213 167.129715 3.06 168.113129 3.603 173.516342 1.529 173.533142 1.903 176.117981 1.776 178.13382 6.903 179.117859 2.13 182.128326 1.447 192.124588 4.942 192.147522 1.546 193.133682 1.846 195.160339 4.169 203.128937 11.915 204.112976 7.967 218.139572 17.860001 220.144028 2.48 220.15448 10.839 221.139771 16.92 230.14003 10.419 237.170746 25.004 238.165878 6.592 245.140198 2.141 262.166046 18.372 263.149963 15.613 274.177704 3.912 275.161316 24.798 280.176392 6.336 352.174133 1.338 352.223663 29.632 353.207153 2.665 369.250458 45.868 394.234406 5.88 411.20282 1.513 411.261475 100.0 412.245453 14.053 425.314545 3.872 429.272034 49.223 467.324615 2.086 485.33429 87.458 END IONS BEGIN IONS TITLE=CCMSLIB00010144470 PEPMASS=485.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-813160 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1 INCHIAUX=CMVHFGNTABZQJU-HCXYKTFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144470 SCANS=14746 53.924191 2.142 53.927128 2.138 149.711182 4.205 429.271851 16.445 467.324615 2.385 485.33429 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144471 PEPMASS=485.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-813160 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1 INCHIAUX=CMVHFGNTABZQJU-HCXYKTFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144471 SCANS=14747 57.069847 13.131 60.044338 7.432 79.054115 8.856 84.04422 7.928 96.044304 2.892 96.080658 33.134998 98.071175 19.375 108.080627 9.954 125.082031 14.52 126.066071 23.094 134.096375 35.998001 137.107285 3.545 138.091293 4.265 149.711533 2.284 149.723465 2.318 150.08934 2.639 150.102493 40.860001 151.122879 2.183 154.133774 8.939 161.107285 100.0 162.066238 4.178 162.091339 15.453 166.133942 25.52 167.116531 3.763 167.129715 5.204 168.113129 6.127 173.516342 2.601 173.533142 3.236 176.117981 3.02 178.13382 11.74 179.117859 3.622 182.128326 2.461 192.124588 8.404 192.147522 2.628 193.133682 3.139 195.160339 7.089 203.128937 20.263 204.113022 13.549 218.139771 30.372999 220.15448 18.433001 221.139847 28.774 230.139954 17.719 237.170898 42.522999 238.166306 11.211 245.140198 3.641 262.166016 31.243999 263.150146 22.952999 274.177704 6.652 275.161499 32.186001 280.176147 2.67 352.174133 2.276 352.223694 45.122002 353.207733 3.623 369.250549 60.286999 411.20282 2.573 411.261292 39.563 429.272125 2.56 END IONS BEGIN IONS TITLE=CCMSLIB00010144472 PEPMASS=485.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-813160 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1 INCHIAUX=CMVHFGNTABZQJU-HCXYKTFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144472 SCANS=14748 45.69648 2.152 57.069443 5.161 96.080086 3.998 126.06572 3.859 134.095795 6.472 150.101837 4.709 154.133331 4.11 161.106537 21.811001 166.133072 6.94 204.112869 3.124 218.139069 6.91 220.144028 2.48 221.139526 5.712 230.140335 2.365 237.170456 13.042 238.164993 3.268 262.166168 4.415 263.14978 15.613 275.161163 24.798 280.176453 6.336 352.223633 29.632 353.206665 2.665 369.250397 45.868 394.234406 5.88 411.261505 100.0 412.245453 14.053 425.314545 3.872 429.272095 49.223 END IONS BEGIN IONS TITLE=CCMSLIB00010144473 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144473 SCANS=14749 41.038601 1.592 42.033855 8.281 44.049492 0.482 45.140663 0.077 50.015141 0.087 50.533634 0.098 51.022907 2.34 53.038551 0.269 55.054176 0.156 56.049431 0.175 58.065109 0.434 63.022823 0.22 64.030663 0.15 65.038483 7.884 68.049385 0.162 69.05719 0.322 69.069809 0.413 70.065018 0.387 72.080627 0.099 75.022789 0.128 77.038445 4.471 78.033699 0.445 82.065033 0.087 84.080673 47.863998 84.082924 0.767 84.08577 0.079 89.038445 0.278 90.033737 0.091 91.041557 0.267 91.054108 0.534 92.049355 13.099 92.052727 0.145 93.057182 0.123 95.049034 4.186 96.044312 0.159 102.033745 0.083 103.041573 0.094 103.0541 0.216 104.049347 5.671 105.044609 0.934 106.065025 0.094 109.044769 0.119 115.054131 0.099 117.057213 0.346 118.052467 2.194 118.06501 0.202 119.060303 4.073 128.049408 0.078 129.044739 0.142 129.057251 0.235 130.03978 0.088 130.065063 0.484 131.05275 0.095 131.060272 26.327999 131.062469 0.355 131.065842 0.247 132.068115 2.801 132.080704 0.165 133.044693 0.222 133.075958 0.427 135.060471 2.559 142.05249 0.143 143.060318 0.504 144.06813 0.616 145.076019 0.31 146.052505 0.884 147.06044 1.334 149.713501 0.337 149.716324 0.53 149.718658 0.077 149.71962 0.116 155.060181 0.263 156.068039 2.151 157.075928 10.493 157.083405 0.072 158.083771 0.867 159.060455 0.46 159.067169 0.282 159.078918 0.137 159.081528 0.272 159.083817 0.689 159.091568 100.0 159.099121 0.708 159.101578 0.226 159.103745 0.122 159.106445 0.106 159.11647 0.294 159.12262 0.419 159.131104 0.163 160.068237 0.334 160.095062 0.124 161.07608 2.522 173.517715 0.17 173.521347 0.112 173.523849 0.291 173.529358 0.145 173.531586 0.156 175.091888 1.586 187.091888 0.064 190.133804 3.612 202.119492 0.127 202.122604 0.336 202.133774 52.973999 202.142563 0.385 202.144852 0.349 202.177917 0.302 217.138733 2.628 240.030548 0.172 406.265259 4.099 406.328003 0.143 496.296692 2.481 END IONS BEGIN IONS TITLE=CCMSLIB00010144474 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144474 SCANS=14750 58.065166 0.416 69.069839 0.652 84.080711 20.643 119.060486 0.239 131.060486 1.157 133.044693 0.255 135.060486 4.043 146.052673 0.554 147.060486 2.108 157.076019 6.378 159.060623 0.726 159.067169 0.446 159.091675 100.0 159.11647 0.465 159.12262 0.662 159.131104 0.257 160.068619 0.255 161.076172 3.984 173.517715 0.269 173.524948 0.459 173.529358 0.229 173.531586 0.246 175.091949 2.506 190.133835 5.573 202.133804 75.807999 202.177917 0.477 217.138916 1.339 240.030548 0.272 406.265503 6.203 406.328003 0.226 496.296692 3.919 END IONS BEGIN IONS TITLE=CCMSLIB00010144475 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144475 SCANS=14751 58.065166 0.416 69.069839 0.652 84.080711 20.643 119.060486 0.239 131.060486 1.157 133.044693 0.255 135.060516 4.043 146.052673 0.554 147.060486 2.108 157.076035 6.378 159.060623 0.726 159.067169 0.446 159.09169 100.0 159.11647 0.465 159.122742 0.662 159.131104 0.257 160.068619 0.255 161.076187 3.984 173.517715 0.269 173.52356 0.37 175.09198 2.506 202.134018 5.257 217.138962 0.377 240.030548 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010144476 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144476 SCANS=14752 84.080688 1.127 135.06041 1.409 157.075958 1.236 159.091629 47.528 159.122299 0.34 161.076111 1.541 173.526062 0.57 173.531586 0.324 175.091766 0.529 190.133881 7.352 202.13382 100.0 202.178223 0.63 217.138855 1.766 406.265381 5.781 496.296082 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010144477 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144477 SCANS=14753 159.091583 11.526 173.525024 0.829 173.529358 0.414 190.133652 2.585 202.133743 100.0 202.177444 0.574 217.139145 0.574 406.265594 11.201 406.328003 0.409 496.296753 7.077 END IONS BEGIN IONS TITLE=CCMSLIB00010144478 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144478 SCANS=14754 84.080414 19.636 135.060333 4.236 147.060196 2.199 157.075897 5.538 159.091599 100.0 161.076004 3.61 173.517715 1.529 175.091919 2.342 202.134186 5.543 END IONS BEGIN IONS TITLE=CCMSLIB00010144479 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144479 SCANS=14755 84.080688 1.923 159.091797 43.641998 161.07576 1.886 173.526062 3.621 190.133835 7.317 202.133972 100.0 217.138702 2.414 406.265076 8.027 END IONS BEGIN IONS TITLE=CCMSLIB00010144480 PEPMASS=496.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mibefradil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 INCHIAUX=HBNPJJILLOYFJU-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144480 SCANS=14756 159.091614 12.098 173.529358 1.168 190.133469 1.77 202.133896 100.0 217.13974 1.081 406.266571 12.224 496.298889 7.053 END IONS BEGIN IONS TITLE=CCMSLIB00010144481 PEPMASS=563.249 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=MCE-DRUG NAME=Flumatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144481 SCANS=14757 42.03381 9.004 43.041656 1.036 44.049465 1.631 56.049351 9.104 58.064896 100.0 58.070053 2.101 68.049347 0.958 69.044548 1.607 70.064903 11.596 83.060158 8.74 84.067909 1.912 97.075737 3.296 98.083626 27.511999 99.091408 20.212999 100.099121 25.768 149.715256 6.854 149.718262 2.835 173.02066 1.067 173.520966 2.847 173.525421 3.564 173.528198 3.257 187.036346 10.344 197.106873 4.717 225.102432 3.618 250.108765 4.611 261.101593 1.851 262.09729 4.458 263.104095 2.028 277.120331 4.824 285.121368 4.274 423.135132 3.159 448.124908 1.731 463.148346 10.773 563.249634 14.366 END IONS BEGIN IONS TITLE=CCMSLIB00010144482 PEPMASS=563.249 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=MCE-DRUG NAME=Flumatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144482 SCANS=14758 56.049232 5.535 58.064838 100.0 58.070053 2.101 70.064781 9.675 84.06778 1.912 97.075562 2.903 98.083473 15.573 99.091301 20.003 100.099106 25.768 173.520737 2.847 173.528198 3.257 187.036346 10.344 197.106873 4.717 225.102432 3.618 250.108765 4.611 261.101593 1.851 262.09729 4.458 263.104095 2.028 277.120331 4.824 285.121552 4.274 423.135132 3.159 448.124908 1.731 463.14856 10.773 563.249634 14.366 END IONS BEGIN IONS TITLE=CCMSLIB00010144483 PEPMASS=563.249 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=MCE-DRUG NAME=Flumatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144483 SCANS=14759 56.04921 5.535 58.064835 100.0 58.070053 2.101 70.064781 9.675 84.06778 1.912 98.083496 8.2 99.091293 9.709 100.099121 7.505 173.527634 3.249 187.036331 10.344 197.106934 4.717 250.108765 4.611 261.101593 1.851 262.09729 4.458 263.104095 2.028 277.120331 4.824 423.135132 3.159 448.124908 1.731 463.146393 2.257 END IONS BEGIN IONS TITLE=CCMSLIB00010144484 PEPMASS=563.249 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=MCE-DRUG NAME=Flumatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144484 SCANS=14760 173.520737 19.816999 463.149353 14.505 563.249634 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144485 PEPMASS=563.249 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=MCE-DRUG NAME=Flumatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144485 SCANS=14761 56.049255 6.969 58.064846 100.0 70.064781 12.446 97.075562 4.274 98.083458 22.929001 99.091309 29.451 100.099098 37.939999 173.528748 4.796 187.036407 4.62 197.106766 3.348 225.102432 5.326 285.121552 6.292 463.148865 15.861 END IONS BEGIN IONS TITLE=CCMSLIB00010144486 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144486 SCANS=14762 41.038395 0.837 43.017689 41.967999 43.019863 2.01 43.054092 1.371 44.04932 41.882999 44.051567 1.767 79.020882 1.174 86.059692 18.146 86.096054 100.0 86.102295 1.19 86.105446 1.521 86.108391 1.14 87.022675 0.609 89.038475 0.927 111.022865 0.612 115.053932 0.945 116.049286 1.042 117.057182 1.633 126.045898 0.772 128.106583 2.08 139.05397 3.252 140.049271 2.17 149.708405 1.02 149.712402 1.34 149.715637 1.639 149.717667 1.092 149.719986 1.514 149.722412 1.2 150.046127 2.34 151.054291 1.075 152.061813 8.321 152.951218 1.725 153.069534 1.047 161.038971 0.818 162.045944 0.812 163.054077 3.454 164.048431 0.568 164.062134 1.499 165.069778 6.572 166.064957 4.64 166.07843 1.011 167.072815 24.945 167.085922 3.243 168.080734 4.032 169.064896 0.964 173.516525 0.621 173.52002 0.818 173.52272 1.545 173.525986 0.851 173.528732 0.617 173.531189 1.182 176.062119 2.192 177.069794 1.365 178.065231 1.021 178.07901 0.607 179.073242 2.553 180.081146 0.818 180.946259 0.973 182.944427 0.572 190.065689 0.601 191.072708 3.076 192.080765 11.178 193.088608 14.626 194.054901 0.609 194.096359 94.797997 194.138336 0.659 198.956787 0.997 210.091156 1.681 211.123169 2.795 212.954773 1.233 220.075821 0.701 235.123764 0.997 236.107147 29.738001 236.14212 1.621 236.147919 0.707 252.101654 1.272 253.133606 28.046 253.167496 1.345 258.960052 0.79 278.11792 34.049999 278.148041 0.634 295.144226 25.666 295.181 8.492 337.191315 90.892998 END IONS BEGIN IONS TITLE=CCMSLIB00010144487 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144487 SCANS=14763 41.038395 0.837 43.01767 41.967999 43.019867 2.01 43.054092 1.371 44.049316 41.882999 44.051567 1.767 79.020882 1.174 86.059692 18.146 86.096054 100.0 86.102295 1.19 86.105446 1.521 86.108391 1.14 128.106628 2.08 152.951218 1.725 167.072128 0.615 168.080795 4.032 173.520935 0.727 173.52655 0.733 173.531189 1.182 180.946259 0.973 182.944427 0.572 192.080475 0.619 193.08876 3.338 194.096375 68.488998 198.956787 0.997 210.09108 1.681 211.123215 2.795 212.954773 1.233 220.076035 0.63 236.107117 29.738001 236.140808 0.708 236.147919 0.707 252.101654 1.272 253.133591 28.046 253.167633 1.345 258.960052 0.79 278.11792 34.049999 278.148041 0.634 295.144257 25.666 295.180939 8.492 337.191315 90.892998 END IONS BEGIN IONS TITLE=CCMSLIB00010144488 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144488 SCANS=14764 41.038395 1.223 43.017666 61.277 43.019867 2.935 43.054092 2.002 44.049305 61.153 44.051567 2.58 79.020882 1.714 86.059669 20.91 86.096031 36.959999 86.102562 0.962 152.951172 2.519 167.072128 0.898 168.080795 5.887 173.531189 1.726 192.080475 0.903 193.08876 4.874 194.09639 100.0 220.076035 0.919 236.107437 4.223 278.118042 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010144489 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144489 SCANS=14765 43.017731 3.096 44.049355 13.524 86.059723 18.146 86.096069 100.0 86.102081 1.19 86.105461 1.521 86.108391 1.14 128.10672 2.08 152.951279 1.25 173.525909 0.544 180.946198 0.973 182.944427 0.572 194.096283 23.164 210.09108 1.681 211.123215 2.795 212.955185 0.681 236.107132 29.738001 236.140808 0.708 236.147919 0.707 252.101654 1.272 253.133621 28.046 253.167633 1.345 278.117981 34.049999 295.144318 21.636999 295.18103 8.492 337.191559 13.537 END IONS BEGIN IONS TITLE=CCMSLIB00010144490 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144490 SCANS=14766 44.04932 3.153 86.059685 6.08 86.096031 64.101997 86.102409 0.819 86.105415 1.125 128.106445 1.094 173.520935 0.8 173.527023 0.807 180.946335 0.927 194.096512 2.623 198.956787 1.097 212.954544 1.357 236.106964 10.079 253.13353 11.543 258.960052 0.869 278.117828 22.263 278.148041 0.697 295.144196 28.238001 295.180847 8.484 337.191284 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144491 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144491 SCANS=14767 41.038395 1.223 43.017662 61.277 43.019867 2.935 43.020897 1.843 43.054092 2.002 44.049301 61.153 44.051567 2.58 44.05262 1.779 79.020882 1.714 86.059662 20.91 86.096024 36.959999 86.102562 0.962 152.951172 2.519 167.072128 0.898 168.080795 5.887 173.531189 1.726 192.080475 0.903 193.08876 4.874 194.096375 100.0 220.076035 0.919 236.107437 4.223 278.118042 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010144492 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144492 SCANS=14768 43.017731 3.096 44.049355 13.524 86.059715 18.146 86.096069 100.0 86.102081 1.19 86.105461 1.521 86.108391 1.14 128.10672 2.08 152.951279 1.25 180.946198 0.973 182.944427 0.572 194.096283 23.164 210.09108 1.681 211.123215 2.795 212.955185 0.681 236.107147 29.738001 236.140808 0.708 236.147919 0.707 252.101654 1.272 253.133636 28.046 253.167633 1.345 278.117981 34.049999 295.144257 21.636999 295.18103 8.492 337.191559 13.537 END IONS BEGIN IONS TITLE=CCMSLIB00010144493 PEPMASS=337.191 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=MCE-DRUG NAME=cbl0137 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144493 SCANS=14769 44.04932 3.153 86.059677 6.08 86.096024 64.101997 86.102409 0.819 86.105415 1.125 128.106445 1.094 173.520935 0.8 180.946335 0.927 194.096512 2.623 198.956787 1.097 212.954544 1.357 236.106964 10.079 253.133438 11.543 258.960052 0.869 278.117798 22.263 278.148041 0.697 295.144165 28.238001 295.180878 8.484 337.191254 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144494 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144494 SCANS=14770 41.038521 0.154 42.033737 12.58 42.035923 0.378 42.037979 0.134 43.041595 0.133 44.049385 0.585 55.041424 0.103 56.04929 0.809 57.057083 0.12 58.064972 0.304 60.02663 0.195 60.030571 0.261 68.049126 0.135 69.044434 0.242 70.059967 0.345 70.06485 94.476997 70.069572 2.101 70.071777 1.988 70.073837 0.886 70.076492 0.439 70.079041 0.215 70.081749 0.11 70.084084 0.103 82.064903 0.506 83.060074 0.939 85.075645 0.09 97.07576 0.563 98.083618 8.544 98.09111 0.111 111.091507 0.447 112.099342 0.076 113.096283 0.122 113.107071 100.0 113.115509 1.443 113.121323 1.337 113.125374 0.952 113.130959 0.348 113.135933 0.178 113.141853 0.148 141.101791 0.845 149.719315 0.107 173.517471 0.112 173.520782 0.123 173.525314 0.143 209.106934 0.076 540.260498 10.907 END IONS BEGIN IONS TITLE=CCMSLIB00010144495 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144495 SCANS=14771 42.033894 0.979 56.049385 0.279 58.065025 0.207 60.02663 0.195 60.030571 0.261 70.059967 0.345 70.064857 94.476997 70.06958 2.101 70.071777 1.988 70.073837 0.886 70.076508 0.439 70.079041 0.215 70.081749 0.11 70.084084 0.103 82.064903 0.506 83.060196 0.401 85.075645 0.09 97.075836 0.328 98.083664 8.544 98.09111 0.111 111.09156 0.447 112.099594 0.072 113.096283 0.122 113.107071 100.0 113.11554 1.443 113.1213 1.337 113.12532 0.952 113.130959 0.348 113.135933 0.178 113.141853 0.148 141.101791 0.845 149.719315 0.107 173.517471 0.112 173.520782 0.123 173.525314 0.143 209.106934 0.076 540.260498 10.907 END IONS BEGIN IONS TITLE=CCMSLIB00010144496 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144496 SCANS=14772 42.034218 0.194 60.02663 0.442 60.030571 0.592 70.064697 4.531 98.083458 0.302 111.091454 0.17 113.096283 0.275 113.106804 100.0 113.115677 2.362 113.120819 1.564 113.124977 0.91 113.130791 0.515 141.101791 1.911 149.719315 0.242 173.523483 0.201 173.526321 0.279 540.260498 24.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010144497 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144497 SCANS=14773 42.033825 1.036 56.049301 0.295 58.064983 0.22 70.064827 100.0 70.069603 2.224 70.071747 2.104 70.073807 0.938 70.076485 0.464 70.079056 0.228 70.081841 0.093 70.084084 0.109 82.064873 0.535 83.060127 0.424 85.075645 0.095 97.075829 0.348 98.083641 9.043 98.09111 0.118 111.09156 0.433 112.099594 0.076 113.107117 47.390999 113.115601 0.832 113.121384 0.709 113.125244 0.414 113.131119 0.183 173.520782 0.13 173.524429 0.151 209.106934 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010144498 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144498 SCANS=14774 42.033962 0.557 56.049648 0.09 58.065098 0.117 70.059967 0.345 70.064903 70.325996 70.069534 1.265 70.071815 1.511 70.073883 0.688 70.07653 0.311 70.079025 0.152 70.08168 0.11 82.064949 0.389 83.060394 0.142 97.075859 0.174 98.08371 5.566 111.091576 0.447 113.10717 100.0 113.115402 1.443 113.121506 1.337 113.125504 0.952 113.130989 0.348 113.135933 0.178 113.141853 0.148 173.517471 0.112 END IONS BEGIN IONS TITLE=CCMSLIB00010144499 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144499 SCANS=14775 42.034218 0.194 60.02663 0.442 60.030571 0.592 70.064697 4.531 98.083458 0.302 111.091454 0.17 113.096283 0.275 113.106804 100.0 113.115677 2.362 113.120819 1.564 113.124977 0.91 113.130791 0.515 141.101791 1.911 173.523483 0.201 540.260498 24.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010144500 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144500 SCANS=14776 42.033825 1.036 56.049301 0.295 58.064983 0.22 70.064827 100.0 70.069603 2.224 70.071747 2.104 70.073807 0.938 70.076485 0.464 70.079056 0.228 70.081841 0.093 70.084084 0.109 82.064873 0.535 83.060127 0.424 85.075645 0.095 97.075829 0.348 98.083641 9.043 98.09111 0.118 111.09156 0.433 112.099594 0.076 113.107117 47.390999 113.115601 0.832 113.121384 0.709 113.125244 0.414 113.131119 0.183 173.524429 0.151 209.106934 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010144501 PEPMASS=540.261 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=MCE-DRUG NAME=Nintedanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)c1ccc2/C(=C(/Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)C(=O)Nc2c1 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- INCHIAUX=XZXHXSATPCNXJR-ZIADKAODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144501 SCANS=14777 42.033962 0.557 56.049648 0.09 58.065098 0.117 70.059967 0.345 70.064903 70.325996 70.069534 1.265 70.071815 1.511 70.073883 0.688 70.07653 0.311 70.079025 0.152 70.08168 0.11 82.064949 0.389 83.060394 0.142 97.075859 0.174 98.08371 5.566 111.091576 0.447 113.10717 100.0 113.115402 1.443 113.121506 1.337 113.125504 0.952 113.130989 0.348 113.135933 0.178 113.141853 0.148 173.517563 0.112 END IONS BEGIN IONS TITLE=CCMSLIB00010144502 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144502 SCANS=14778 56.049221 4.212 58.064865 98.733002 58.069908 2.379 68.049149 27.499001 80.049049 6.322 82.064819 4.65 86.059685 100.0 100.075356 6.41 143.117661 13.622 148.055511 12.515 149.704529 2.365 149.70665 3.44 149.710266 6.703 149.714325 15.088 149.716949 11.318 149.719528 12.538 149.721786 6.468 149.725266 2.242 150.071152 2.87 171.112762 10.819 173.514404 2.81 173.517639 3.292 173.519928 6.831 173.523865 4.205 173.526978 6.582 173.529099 5.044 173.532639 2.938 233.108398 4.838 235.123779 5.807 282.097137 4.291 283.105896 2.529 295.105011 4.506 297.120087 13.133 382.173035 10.127 467.225372 18.972 552.275818 3.49 637.33075 7.367 END IONS BEGIN IONS TITLE=CCMSLIB00010144503 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144503 SCANS=14779 56.049221 4.212 58.064861 98.733002 58.069908 2.379 68.049126 27.499001 80.049049 6.322 82.064819 4.65 86.059685 100.0 100.075356 6.41 143.117661 13.622 148.055511 12.515 149.710526 3.367 150.071152 2.87 171.112762 10.819 173.517639 3.292 173.523865 4.205 233.108398 4.838 235.123779 5.807 282.097137 4.291 283.105896 2.529 295.105011 4.506 297.120087 13.133 382.173035 10.127 467.225372 18.972 552.275818 3.49 637.33075 7.367 END IONS BEGIN IONS TITLE=CCMSLIB00010144504 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144504 SCANS=14780 58.06488 100.0 86.059677 39.678001 100.075409 11.181 143.117722 46.068001 171.112762 36.589001 173.524933 9.74 233.107986 12.192 235.123779 19.639 297.120605 9.274 382.173035 34.25 467.225372 64.160004 552.275818 11.803 637.330505 24.916 END IONS BEGIN IONS TITLE=CCMSLIB00010144505 PEPMASS=807.436 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=MCE-DRUG NAME=Birinapant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3ccc(F)cc3[nH]2)[nH]c2c1ccc(F)c2 INCHI=InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 INCHIAUX=PKWRMUKBEYJEIX-DXXQBUJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144505 SCANS=14781 56.049221 4.212 58.064857 98.733002 58.069908 2.379 68.049126 27.499001 80.049049 6.322 82.064819 4.65 86.059685 100.0 100.075325 6.41 143.117477 4.086 148.055511 12.515 149.710526 3.367 150.071152 2.87 173.517639 3.292 233.108719 4.838 282.097137 4.291 283.105896 2.529 295.105011 4.506 297.119965 13.133 END IONS BEGIN IONS TITLE=CCMSLIB00010144507 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144507 SCANS=14783 41.038536 7.748 42.033886 0.18 43.054264 0.21 44.049385 2.428 50.015118 0.682 51.022934 14.713 52.030769 0.249 53.013458 0.106 53.038521 4.35 55.054146 38.591999 55.057358 1.273 55.060307 0.404 56.013046 8.403 56.049431 3.309 63.022911 1.118 65.038498 11.443 65.041634 0.237 67.049286 0.564 67.054039 74.124001 67.057922 1.967 67.060326 1.822 67.062378 0.698 67.064972 0.283 70.028648 0.243 70.064888 0.529 77.038467 4.534 78.046326 0.711 79.054115 1.804 80.049492 0.151 80.061897 2.453 82.06517 0.123 87.055023 7.574 91.050797 0.112 91.054176 27.924 91.056763 0.309 93.06974 15.669 93.072403 0.176 93.080215 0.295 95.049042 13.64 95.051788 0.255 95.081856 0.468 95.085381 100.0 95.088394 0.851 95.091743 1.659 95.096275 1.693 95.09935 1.042 95.1035 0.428 96.080399 0.45 99.05513 12.876 99.058067 0.141 101.002884 0.807 102.998657 0.728 105.044624 0.764 110.096306 1.284 112.0755 0.386 112.11187 1.213 138.091217 0.559 139.086609 0.846 181.133804 47.021999 181.171112 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010144508 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144508 SCANS=14784 41.038513 7.748 43.054226 0.21 44.049385 2.428 51.022816 0.292 53.038448 4.35 55.054062 38.591999 55.057503 1.273 55.060307 0.404 56.012913 1.494 56.049313 1.028 65.038383 6.855 65.042297 0.237 67.049286 0.564 67.05397 74.124001 67.058136 1.967 67.060326 1.822 67.062378 0.698 67.064972 0.283 70.064888 0.529 77.038345 1.634 79.054054 1.704 80.061852 2.453 87.055023 7.574 91.054008 4.678 93.069618 15.669 93.080215 0.295 95.048927 4.073 95.085266 100.0 95.091873 1.659 95.096275 1.693 95.09935 1.042 95.1035 0.428 96.080399 0.45 99.055069 12.876 101.002884 0.807 102.998657 0.728 105.044617 0.764 110.096199 1.101 112.0755 0.386 112.11187 1.213 138.091217 0.559 139.086609 0.846 181.133804 47.021999 181.171112 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010144509 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144509 SCANS=14785 41.038517 11.593 43.054226 0.314 44.049404 3.633 51.022816 0.437 53.038464 6.509 55.054077 57.747002 55.057175 1.905 55.058811 1.126 55.060307 0.605 56.012932 2.235 56.049332 1.538 65.038391 10.258 65.042297 0.354 67.054008 100.0 67.05809 2.943 67.060394 1.593 67.062347 1.044 67.064987 0.423 77.038345 2.445 79.054039 2.549 80.061859 3.67 87.055084 3.103 91.054031 7.0 93.069664 8.882 95.048935 6.094 95.08532 8.205 99.055107 2.265 105.044617 1.143 END IONS BEGIN IONS TITLE=CCMSLIB00010144510 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144510 SCANS=14786 41.038467 1.468 44.049347 1.771 53.038353 0.852 55.054016 13.879 55.058712 0.421 56.012817 0.34 56.04929 0.885 65.038284 1.15 67.049286 0.691 67.053925 90.899002 67.058159 2.2 67.060303 2.235 67.062424 0.731 67.064957 0.339 70.064903 0.566 79.054146 0.426 80.061813 0.841 87.054985 8.511 91.05394 2.17 93.069588 19.215 93.080215 0.362 95.048813 0.505 95.085228 100.0 95.091827 1.592 95.096283 1.885 95.099327 0.825 95.103249 0.344 96.080284 0.303 99.055023 12.128 101.002724 0.347 102.998642 0.269 110.096153 0.872 112.075386 0.331 112.111816 0.778 138.091217 0.322 139.086639 0.64 181.133728 11.598 END IONS BEGIN IONS TITLE=CCMSLIB00010144511 PEPMASS=181.134 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=MCE-DRUG NAME=Rilmenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1COC(NC(C2CC2)C2CC2)=N1 INCHI=InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) INCHIAUX=CQXADFVORZEARL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144511 SCANS=14787 41.038601 0.26 44.049393 0.807 55.054066 2.678 56.049297 0.342 65.038536 0.219 67.053986 34.495998 67.058189 0.954 67.06028 0.741 67.062363 0.369 70.064873 0.529 87.055046 7.574 91.054054 0.493 93.069641 8.531 95.085289 100.0 95.091904 1.659 95.096275 1.693 95.099365 1.042 95.103668 0.428 96.080467 0.45 99.055099 12.876 101.002937 0.807 102.998665 0.728 110.09623 1.101 112.075584 0.386 112.111893 1.213 138.091217 0.559 139.086578 0.846 181.13382 47.021999 181.171112 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010144512 PEPMASS=760.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Davercin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C INCHI=InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 INCHIAUX=NKLGIWNNVDPGCA-ZDYKNUMJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144512 SCANS=14788 41.038654 11.153 42.033905 1.118 43.017921 1.638 44.049545 1.219 45.033554 4.3 46.065182 0.584 55.054146 5.063 57.057331 1.355 58.065121 1.244 59.049099 6.753 67.054176 0.709 68.049469 0.686 69.033516 0.425 70.065132 1.185 71.049088 0.754 71.072891 0.52 72.080666 11.386 73.052216 0.892 79.054222 0.893 81.06974 1.769 83.048943 39.528 84.080696 3.364 85.064774 0.606 87.043983 7.55 87.067871 0.511 88.0756 3.268 98.096352 13.536 99.104279 0.761 100.075684 2.05 109.064659 1.12 113.059647 3.057 114.091202 1.493 115.075249 0.857 116.07058 15.991 116.106888 5.7 127.075302 20.646 149.702057 0.897 149.712769 1.526 149.715271 1.354 149.732559 0.912 158.117676 100.0 173.517883 2.083 173.521515 2.416 173.530014 2.173 584.346802 1.294 602.358215 1.102 END IONS BEGIN IONS TITLE=CCMSLIB00010144513 PEPMASS=760.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Davercin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C INCHI=InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 INCHIAUX=NKLGIWNNVDPGCA-ZDYKNUMJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144513 SCANS=14789 55.054085 5.063 59.048973 3.342 72.080536 11.386 81.069626 1.769 83.048897 39.528 84.080559 1.417 87.043823 3.59 88.07547 2.879 98.096222 10.89 109.064659 1.12 113.059448 1.3 114.090935 1.204 115.075249 0.857 116.070427 8.075 116.10685 5.7 127.075302 20.646 149.702057 0.897 149.712769 1.526 149.732559 0.912 158.117661 100.0 173.517883 2.083 173.521515 2.416 173.530014 2.173 584.346802 1.294 602.358215 1.102 END IONS BEGIN IONS TITLE=CCMSLIB00010144514 PEPMASS=760.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Davercin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C INCHI=InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 INCHIAUX=NKLGIWNNVDPGCA-ZDYKNUMJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144514 SCANS=14790 55.054085 12.809 59.048973 8.454 72.080536 28.806 81.069626 4.475 83.048889 100.0 84.080559 3.585 87.043823 9.082 88.07547 7.283 98.096214 27.551001 109.064659 2.834 113.059502 3.288 114.090935 3.046 116.070435 20.427999 116.106857 6.768 127.075363 2.36 158.117569 10.568 173.530014 5.496 END IONS BEGIN IONS TITLE=CCMSLIB00010144515 PEPMASS=760.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Davercin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C INCHI=InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 INCHIAUX=NKLGIWNNVDPGCA-ZDYKNUMJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144515 SCANS=14791 83.048882 16.593 116.106667 5.076 127.075264 28.129999 158.11763 100.0 173.521515 4.376 584.346802 2.343 602.358215 1.996 END IONS BEGIN IONS TITLE=CCMSLIB00010144516 PEPMASS=760.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Davercin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C INCHI=InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 INCHIAUX=NKLGIWNNVDPGCA-ZDYKNUMJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144516 SCANS=14792 83.048927 20.985001 98.096321 1.231 113.059395 1.228 115.075249 0.857 116.070389 2.167 116.106941 5.7 127.075325 20.646 149.702057 0.897 149.712769 1.526 149.732559 0.912 158.117691 100.0 173.517883 2.083 END IONS BEGIN IONS TITLE=CCMSLIB00010144517 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144517 SCANS=14793 41.038624 0.145 42.010101 0.032 42.033863 0.466 44.04953 0.049 49.007427 0.036 50.015137 0.691 51.022942 26.164 51.025143 0.059 51.939945 0.105 52.030758 0.061 53.013424 0.098 53.038589 2.73 54.033833 0.075 55.017864 0.102 55.054199 0.266 56.013084 0.205 56.049473 0.07 59.930222 0.108 61.010468 0.113 62.01844 0.053 63.022892 0.208 65.038544 0.389 65.287491 0.06 65.291718 0.09 66.046371 0.073 67.041588 0.071 67.054146 0.488 68.049408 0.411 68.942627 0.145 69.044685 0.053 69.069801 0.181 70.065041 0.096 74.015007 0.104 75.022896 0.189 76.030685 0.438 77.033615 0.028 77.038521 14.123 77.040672 0.2 78.046379 0.27 79.020927 0.166 79.054123 20.851999 79.056252 0.296 79.059029 0.112 79.062172 0.089 80.0494 0.892 81.033447 0.128 81.057213 1.338 82.064964 0.668 84.080482 0.446 91.054184 0.068 94.065025 0.237 95.042297 0.033 95.045479 0.101 95.049072 29.527 95.052078 0.304 95.054703 0.059 95.056877 0.044 96.080627 8.529 96.084297 0.085 97.039536 0.174 97.053398 0.068 98.059967 0.029 98.096313 0.072 102.046341 1.36 103.050064 0.094 103.054153 29.171 103.057449 0.314 103.060211 0.094 103.902374 0.077 104.061996 0.116 104.910194 0.11 105.044693 4.433 105.049484 0.041 105.053001 0.196 105.056076 0.089 105.060455 0.32 105.065559 0.467 105.069695 100.0 105.073082 0.953 105.075188 0.357 105.077293 1.056 105.079903 0.074 105.082184 0.971 105.085846 0.566 105.09095 0.275 105.095428 0.1 108.080673 0.115 109.088478 0.046 110.059952 0.218 112.039261 0.048 113.107201 0.075 115.054169 0.036 124.936684 0.071 125.107231 0.102 128.070343 0.286 128.945923 0.042 130.065002 0.037 134.096191 0.61 134.955948 0.064 139.086456 0.343 144.080841 0.038 146.096405 0.152 146.956635 0.158 149.713394 0.064 149.715988 0.107 149.718567 0.066 151.086502 0.292 154.946579 0.192 157.096817 0.199 164.966934 0.067 167.072784 0.056 168.08075 0.085 169.088608 0.063 169.097122 8.053 169.105515 0.05 169.114349 0.067 170.096451 0.097 171.104294 0.142 173.523102 0.068 173.525803 0.025 173.528137 0.075 174.951416 0.118 178.94632 0.062 188.142807 0.086 192.962112 0.229 193.969772 0.233 200.143372 2.397 200.952499 0.083 232.133331 0.352 237.96019 0.158 243.149368 0.14 261.094788 0.207 261.107819 0.199 261.132324 0.061 261.15976 32.582001 261.211304 0.126 261.225037 0.246 261.243774 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010144518 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144518 SCANS=14794 42.03373 0.182 51.022938 0.214 53.03846 0.208 55.054047 0.145 56.049477 0.114 61.010384 0.193 65.287491 0.102 65.291718 0.153 67.053978 0.44 68.049423 0.113 77.038445 1.239 79.020927 0.284 79.053963 11.42 79.059273 0.192 79.062172 0.151 81.057014 0.193 82.06485 0.816 84.080482 0.761 94.064896 0.196 95.048904 3.456 96.080452 6.028 103.053986 7.844 103.061165 0.137 105.044426 0.568 105.053001 0.334 105.060341 0.546 105.069542 100.0 105.077255 1.801 105.082176 1.656 105.085968 0.965 105.09095 0.468 105.095428 0.17 110.059998 0.159 113.107201 0.127 124.936684 0.121 128.070343 0.487 134.096191 1.04 134.955948 0.109 139.086349 0.494 146.096405 0.26 146.956802 0.115 149.718399 0.103 154.946579 0.328 157.096817 0.339 164.96669 0.114 169.097046 4.038 169.114349 0.114 173.528656 0.128 174.951263 0.202 178.94632 0.105 188.142807 0.147 192.962067 0.39 193.969772 0.398 200.143265 1.077 200.952499 0.142 232.133331 0.601 237.96019 0.27 243.149368 0.238 261.094788 0.353 261.107819 0.339 261.132324 0.103 261.15976 55.573002 261.211304 0.215 261.225037 0.419 261.243774 0.136 END IONS BEGIN IONS TITLE=CCMSLIB00010144519 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144519 SCANS=14795 42.03373 0.207 51.022938 0.243 53.03846 0.236 55.054047 0.165 56.049477 0.129 61.010372 0.22 67.054001 0.5 68.049423 0.129 77.038437 1.407 79.02095 0.322 79.053986 12.969 79.059273 0.218 79.062172 0.171 81.057014 0.219 82.064888 0.926 84.080582 0.797 94.064873 0.222 95.048927 3.925 96.080536 4.46 103.054016 8.908 103.061165 0.156 105.044426 0.645 105.053001 0.379 105.069641 100.0 105.076912 1.737 105.082413 0.959 105.086159 0.903 105.091042 0.42 105.095428 0.194 110.060112 0.136 124.936684 0.137 134.096313 0.31 139.086639 0.31 146.096786 0.15 146.956802 0.13 154.946594 0.15 164.96669 0.129 169.097244 2.255 200.143646 0.294 261.16095 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010144520 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144520 SCANS=14796 65.287491 0.184 65.291718 0.275 82.064972 0.191 96.080353 2.315 105.06945 16.778999 105.077629 0.329 105.08181 0.216 128.070511 0.396 134.096115 0.514 139.086212 0.438 149.718399 0.185 154.946533 0.407 157.096863 0.61 169.096939 1.12 173.528656 0.231 178.94632 0.19 192.961807 0.473 193.969772 0.716 200.142853 0.322 200.952499 0.255 232.133255 1.081 237.96019 0.486 261.094788 0.635 261.107819 0.61 261.132324 0.186 261.159729 100.0 261.211304 0.386 261.225037 0.754 261.243774 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010144521 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144521 SCANS=14797 61.010395 0.162 67.053932 0.189 77.03846 0.358 79.020889 0.16 79.053879 2.97 82.064789 0.809 84.080399 0.761 94.064934 0.112 95.048752 0.641 96.080414 6.028 103.053871 2.025 105.060341 0.546 105.069466 100.0 105.077515 1.801 105.082077 1.656 105.085808 0.965 105.090881 0.468 110.059906 0.159 113.107201 0.127 128.070267 0.487 134.096176 1.04 134.955948 0.109 139.086258 0.494 146.096207 0.26 154.946609 0.328 157.096756 0.305 169.09697 4.038 169.114349 0.114 174.951263 0.202 188.142807 0.147 192.96225 0.39 200.14325 1.077 232.133499 0.271 243.149368 0.238 261.159943 5.193 END IONS BEGIN IONS TITLE=CCMSLIB00010144522 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144522 SCANS=14798 42.03373 0.207 51.022938 0.243 53.03846 0.236 55.054047 0.165 56.049477 0.129 61.010353 0.209 67.054001 0.5 68.049423 0.129 77.038437 1.407 79.021019 0.322 79.053986 12.969 79.059273 0.218 79.062172 0.171 81.057014 0.219 82.064888 0.926 84.080582 0.797 94.064873 0.222 95.048927 3.925 96.080544 4.46 103.054024 8.908 103.061165 0.156 105.044426 0.645 105.053001 0.379 105.069641 100.0 105.076912 1.737 105.082413 0.959 105.086159 0.903 105.091042 0.42 105.095428 0.194 110.060112 0.136 124.936684 0.137 134.096313 0.31 139.086639 0.31 146.096786 0.15 146.956802 0.13 154.946594 0.15 169.09726 2.255 200.143646 0.294 261.16095 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010144523 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144523 SCANS=14799 65.287491 0.184 65.291718 0.275 82.064972 0.191 96.080353 2.315 105.06945 16.778999 105.077629 0.329 105.08181 0.216 128.070511 0.396 134.096115 0.514 139.086212 0.438 154.946533 0.407 157.096863 0.61 169.096939 1.12 173.528656 0.231 192.96196 0.473 193.969635 0.716 200.142853 0.322 200.952499 0.255 232.133255 1.081 237.960114 0.486 261.094788 0.635 261.107819 0.61 261.159729 100.0 261.211304 0.386 261.225037 0.754 261.243774 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010144524 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=MCE-DRUG NAME=fenspiride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144524 SCANS=14800 61.010345 0.15 67.053932 0.189 77.03846 0.358 79.020821 0.16 79.053864 2.97 82.064789 0.809 84.080399 0.761 94.064934 0.112 95.048752 0.641 96.080406 6.028 103.053871 2.025 105.060341 0.546 105.069458 100.0 105.077515 1.801 105.082077 1.656 105.085808 0.965 105.090881 0.468 110.059906 0.159 113.107201 0.127 128.070267 0.487 134.096176 1.04 139.086258 0.494 146.096207 0.26 154.946564 0.328 157.096756 0.305 169.09697 4.038 169.114349 0.114 174.951309 0.202 188.142807 0.147 192.962189 0.39 200.143265 1.077 232.133499 0.271 243.149368 0.238 261.159943 5.193 END IONS BEGIN IONS TITLE=CCMSLIB00010144525 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144525 SCANS=14801 48.983994 0.405 52.018211 0.159 53.026001 0.196 76.978706 0.588 77.038536 0.143 80.036819 0.174 91.054176 0.341 93.069824 0.168 95.049065 0.159 104.024231 0.123 104.049385 0.137 106.039902 0.259 115.054153 0.446 118.065002 0.922 125.038513 0.292 126.046349 0.164 127.054108 0.199 128.049423 0.123 128.06192 0.223 129.069763 0.728 130.065079 0.13 139.054077 0.358 140.049393 0.562 141.057159 0.138 141.069687 0.156 142.065094 0.491 143.072754 0.131 144.080658 0.204 145.064697 0.496 146.060013 0.146 147.066376 0.597 149.701111 0.162 149.707336 0.23 149.710999 0.131 149.713562 0.469 149.716431 0.768 149.719101 0.305 149.722458 0.264 151.041428 0.155 152.049408 0.597 153.057205 0.555 154.05249 0.249 154.065002 4.546 155.060257 1.387 156.068085 0.145 156.080673 0.288 164.049347 0.311 165.044601 0.237 165.057144 0.137 166.052505 0.309 166.06514 0.861 167.073029 0.13 168.068222 0.396 168.080704 1.28 169.064865 0.385 169.076019 3.173 170.060043 1.857 171.091629 0.356 173.082275 0.252 173.521713 0.406 173.524368 0.413 173.526489 0.199 173.527771 0.354 177.057404 0.207 178.052567 0.465 178.065369 0.146 179.060394 4.714 180.044479 0.188 180.055664 0.744 180.068237 0.325 180.080597 0.179 181.063492 0.745 181.076065 2.802 182.071274 1.133 182.083832 0.199 183.079086 0.715 183.091705 1.265 184.075699 0.132 189.0448 0.208 190.064941 0.139 191.048096 0.155 191.060303 0.365 192.068192 0.628 193.063446 0.951 193.075974 5.595 194.060013 0.355 194.071167 0.617 195.055359 0.313 195.079086 0.9 195.091644 2.72 196.075638 1.039 196.086899 1.612 197.070969 0.22 197.094727 5.577 198.102463 1.782 199.086685 0.184 203.060379 0.296 204.055649 0.679 204.068253 0.267 205.063538 0.647 205.07605 0.154 205.078186 0.353 206.068466 0.289 206.071381 2.102 206.084259 0.583 207.055359 0.205 207.079163 0.691 208.063034 0.19 208.074432 0.679 208.086975 4.296 209.058289 0.53 209.07106 0.192 209.082108 0.187 210.1026 2.998 211.086334 0.612 212.026321 0.481 214.042007 0.647 217.063446 0.193 219.079071 0.181 220.074463 0.18 220.087021 7.483 221.071152 1.682 221.08226 0.334 221.094971 1.299 222.079315 0.124 222.090179 6.1 222.102448 0.196 223.074097 0.481 223.086823 0.646 223.097702 13.16 224.082397 1.338 224.105759 11.32 225.088715 0.299 225.113525 27.283001 225.120209 0.154 226.097687 0.277 229.052795 0.26 230.071335 0.977 231.066833 0.142 231.079132 1.5 232.074402 0.233 232.086945 0.615 233.058334 1.442 233.082321 0.269 233.094788 0.145 234.066223 1.816 234.090134 0.324 234.102188 0.414 235.098022 1.24 236.069305 0.468 236.105835 3.095 236.11821 0.548 237.089905 0.437 237.099472 0.144 237.113525 30.065001 237.124817 0.308 238.097198 0.705 238.121582 5.126 238.133926 0.701 239.037064 1.343 239.081207 0.326 241.040283 0.475 241.051849 1.007 244.08699 0.215 245.082153 0.175 246.066071 0.137 246.102478 0.358 247.0979 1.044 248.081238 2.046 248.106476 2.165 248.118027 0.128 249.088928 0.6 249.113556 3.927 250.085129 1.549 250.097305 0.171 250.121506 0.424 250.13382 0.359 251.024704 0.213 251.028793 0.269 251.092712 15.711 251.123306 0.431 251.125992 0.351 251.129166 0.765 252.076797 0.464 252.100861 0.412 252.137268 0.46 253.108307 0.777 255.055618 0.163 256.063843 0.374 261.113373 0.166 262.122101 0.414 263.095062 0.482 263.129059 6.141 264.100708 0.993 264.137115 2.252 265.108398 11.475 265.144714 9.737 266.047913 1.121 266.128143 0.509 268.051239 2.401 269.103546 3.033 277.108612 1.014 277.144012 0.377 278.117126 0.72 279.125977 0.29 281.139954 2.081 282.147705 0.952 283.074799 3.278 283.155548 12.701 285.090546 2.867 287.118622 0.262 291.125061 0.419 293.13855 0.285 299.069397 0.306 299.104584 0.339 300.077515 0.985 301.006256 0.315 301.065063 0.202 301.085205 48.581001 301.115723 0.254 305.139893 1.028 313.085175 4.671 323.150452 0.285 331.108093 1.435 341.116364 7.168 359.126953 100.0 359.232971 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010144526 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144526 SCANS=14802 48.983997 0.405 76.978691 0.588 147.066376 0.597 166.065674 0.297 168.080688 1.28 173.082275 0.252 173.520554 0.406 173.522583 0.335 173.528671 0.354 181.076172 1.246 183.091873 1.265 193.075928 5.595 195.09166 2.72 196.075653 1.039 197.094666 5.133 198.102127 1.342 205.078186 0.353 206.068466 0.289 206.084396 0.583 207.078842 0.647 208.086884 3.641 210.102585 2.998 211.086182 0.612 214.042038 0.647 220.087097 7.483 221.071228 1.682 221.095078 1.299 222.090225 6.1 223.097504 13.16 224.083969 0.551 224.105774 11.32 225.087891 0.299 225.113541 27.283001 229.052795 0.26 230.071457 0.431 231.079102 1.5 232.086914 0.615 233.058197 1.442 234.06601 0.866 234.101883 0.414 235.098282 1.24 236.106018 3.095 237.113617 25.061001 238.096893 0.705 238.121643 5.126 239.036926 1.343 239.080963 0.326 241.051483 1.007 247.097931 1.044 248.080978 2.046 248.106827 2.165 249.088715 0.6 249.113556 3.927 250.085312 1.549 250.12175 0.313 251.028793 0.269 251.092682 15.711 251.123306 0.431 251.125992 0.351 252.101227 0.412 252.137344 0.46 253.108124 0.777 256.063843 0.374 262.122101 0.414 263.095062 0.482 263.129059 6.141 264.100708 0.993 264.137115 2.252 265.108459 11.475 265.144653 9.737 266.048004 1.121 266.128143 0.509 268.05127 2.401 269.103546 3.033 277.108612 1.014 277.144012 0.377 278.117126 0.72 279.125977 0.29 281.139984 2.081 282.147705 0.952 283.07486 3.278 283.155609 12.701 285.090546 2.867 287.119049 0.262 291.125061 0.419 293.13855 0.285 299.069397 0.306 299.104584 0.339 300.077484 0.985 301.006256 0.315 301.085297 48.581001 301.115723 0.254 305.139893 1.028 313.085175 4.671 323.150452 0.285 331.108093 1.435 341.116364 7.168 359.126953 100.0 359.232971 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010144527 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144527 SCANS=14803 48.983997 1.483 76.978745 2.156 147.066345 2.186 166.065674 1.089 168.080688 4.693 173.082275 0.923 173.521439 1.21 181.076172 4.568 183.091873 4.635 193.075958 20.507999 195.09166 9.969 196.075653 3.807 197.09462 18.813999 198.102127 4.919 205.078186 1.293 206.068466 1.06 206.084396 2.138 207.078842 2.372 208.086945 13.346 210.10257 10.989 211.086182 2.242 214.042038 2.37 220.087051 27.429001 221.07103 6.165 221.095078 4.763 222.09021 22.358 223.097565 48.236 224.083969 2.019 224.105774 41.490002 225.11351 100.0 229.052795 0.953 230.071457 1.578 231.079102 5.496 232.086914 2.253 233.058197 5.286 234.06601 3.173 234.101883 1.518 235.098145 4.545 236.105927 11.343 237.113602 91.857002 238.096603 2.584 238.121765 7.759 239.036926 4.923 239.080963 1.196 241.051071 3.692 247.097931 3.825 248.081009 7.499 248.106522 7.935 249.088715 2.201 249.113556 14.394 250.085175 5.679 251.028793 0.986 251.092606 57.584 251.123306 1.58 252.101227 1.511 253.108124 2.847 256.063843 1.371 262.122375 0.924 263.095062 1.767 263.128967 22.51 264.100403 3.427 264.137634 1.84 265.108368 42.057999 265.144257 11.239 266.048004 4.11 268.051239 8.801 269.103455 11.117 277.108582 3.717 277.142761 0.982 278.116791 1.256 281.140076 5.423 283.074585 12.016 283.155365 11.756 285.090668 5.824 287.119049 0.959 291.124603 1.536 293.13855 1.043 299.069397 1.12 301.085175 70.546997 301.115723 0.932 305.139801 2.084 313.085388 2.284 331.107666 3.948 341.117126 2.501 359.126678 2.072 END IONS BEGIN IONS TITLE=CCMSLIB00010144528 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144528 SCANS=14804 173.519821 0.406 173.522583 0.335 265.144196 0.281 283.155579 0.659 301.085114 0.843 341.116608 0.679 359.126984 100.0 359.232971 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010144529 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144529 SCANS=14805 76.9786 0.754 147.066422 0.655 173.528671 0.728 193.075699 1.186 195.091644 0.917 197.095169 0.867 208.086151 0.566 210.102646 1.303 220.087387 2.577 221.072037 0.853 222.090302 2.323 223.096893 2.851 224.105774 12.606 225.087891 0.616 225.113602 22.485001 235.098801 0.679 236.106186 3.256 237.113647 30.98 238.097473 0.698 238.121582 10.551 241.05278 0.667 248.080902 2.057 248.107895 1.253 249.113541 6.672 250.085678 1.194 250.12175 0.644 251.092773 24.535 251.125992 0.722 252.137344 0.946 253.108109 0.551 262.121948 0.853 263.129211 9.686 264.100983 2.045 264.136993 4.635 265.108612 15.401 265.144806 20.042 266.128143 1.048 268.051392 1.2 269.103638 5.509 277.108673 2.009 277.144928 0.775 278.117279 1.482 279.125977 0.598 281.139893 4.285 282.147705 1.959 283.075195 5.164 283.15567 26.143999 285.090485 5.901 291.12561 0.678 299.104584 0.699 300.077484 2.028 301.006256 0.648 301.085358 100.0 305.139923 2.116 313.085144 9.614 323.150452 0.586 331.108398 2.953 341.116272 14.755 359.126862 33.465 END IONS BEGIN IONS TITLE=CCMSLIB00010144530 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144530 SCANS=14806 48.983997 1.483 76.978745 2.156 147.066345 2.186 166.065674 1.089 168.080688 4.693 173.082275 0.923 181.076172 4.568 183.091873 4.635 193.075958 20.507999 195.09166 9.969 196.075653 3.807 197.09462 18.813999 198.102127 4.919 205.078186 1.293 206.068466 1.06 206.084396 2.138 207.078842 2.372 208.086945 13.346 210.10257 10.989 211.086182 2.242 214.042038 2.37 220.087051 27.429001 221.07103 6.165 221.095078 4.763 222.09021 22.358 223.097565 48.236 224.083969 2.019 224.105774 41.490002 225.113495 100.0 229.052795 0.953 230.071457 1.578 231.079102 5.496 232.086914 2.253 233.058197 5.286 234.06601 3.173 234.101883 1.518 235.098145 4.545 236.105927 11.343 237.113586 91.857002 238.096603 2.584 238.121765 7.759 239.036926 4.923 239.080963 1.196 241.051071 3.692 247.097931 3.825 248.081009 7.499 248.106522 7.935 249.088715 2.201 249.113556 14.394 250.085175 5.679 251.028793 0.986 251.092621 57.584 251.123306 1.58 252.101227 1.511 253.108124 2.847 256.063843 1.371 262.122375 0.924 263.095062 1.767 263.128967 22.51 264.100403 3.427 264.137634 1.84 265.108337 42.057999 265.144257 11.239 266.048004 4.11 268.051239 8.801 269.103455 11.117 277.108582 3.717 277.142761 0.982 278.116791 1.256 281.140076 5.423 283.074585 12.016 283.155365 11.756 285.090668 5.824 287.119049 0.959 291.124603 1.536 293.13855 1.043 299.069397 1.12 301.085144 70.546997 301.115723 0.932 305.139801 2.084 313.085388 2.284 331.107666 3.948 341.117126 2.501 359.126678 2.072 END IONS BEGIN IONS TITLE=CCMSLIB00010144531 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144531 SCANS=14807 173.519821 0.406 265.144196 0.281 283.155579 0.659 301.085114 0.843 341.116608 0.679 359.126953 100.0 359.232971 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010144532 PEPMASS=359.127 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=MCE-DRUG NAME=821794-90-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) INCHIAUX=PELFTNQHGSITLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144532 SCANS=14808 76.9786 0.754 147.066422 0.655 173.529022 0.662 193.075699 1.186 195.091644 0.917 197.095169 0.867 208.086151 0.566 210.102646 1.303 220.087387 2.577 221.072037 0.853 222.090302 2.323 223.096893 2.851 224.105774 12.606 225.087891 0.616 225.113602 22.485001 235.098801 0.679 236.106186 3.256 237.113632 30.98 238.097473 0.698 238.121582 10.551 241.05278 0.667 248.080902 2.057 248.107895 1.253 249.113541 6.672 250.085678 1.194 250.12175 0.644 251.092773 24.535 251.125992 0.722 252.137344 0.946 253.108109 0.551 262.121948 0.853 263.129211 9.686 264.100983 2.045 264.136993 4.635 265.108612 15.401 265.144806 20.042 266.128143 1.048 268.051392 1.2 269.103638 5.509 277.108673 2.009 277.144928 0.775 278.117279 1.482 279.125977 0.598 281.139893 4.285 282.147705 1.959 283.075195 5.164 283.15567 26.143999 285.090485 5.901 291.12561 0.678 299.104584 0.699 300.077484 2.028 301.006256 0.648 301.085327 100.0 305.139923 2.116 313.085144 9.614 323.150452 0.586 331.108398 2.953 341.116272 14.755 359.126862 33.465 END IONS BEGIN IONS TITLE=CCMSLIB00010144533 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144533 SCANS=14809 41.026058 0.207 41.038582 0.187 43.249641 0.538 43.25198 0.694 48.772915 0.234 50.015129 0.351 51.022949 1.264 52.018181 0.48 52.030773 0.27 52.276917 0.126 53.038597 0.69 54.046406 0.455 55.054222 1.031 62.015053 0.168 63.022881 1.512 64.030693 1.113 65.025909 0.464 65.038536 33.904999 65.04084 0.19 67.054153 1.956 74.015045 0.653 75.022858 0.491 76.030678 0.861 77.038513 2.371 78.046333 3.573 79.054138 4.992 81.069763 1.855 86.014999 0.141 87.022827 0.408 89.038506 0.462 90.033791 0.292 90.046371 0.253 91.041573 4.847 91.047684 0.255 91.054131 15.176 91.056679 0.218 92.045967 0.211 92.049416 38.157001 92.052376 0.484 92.06205 0.51 93.069786 2.406 95.04908 8.442 95.085518 0.816 98.015015 0.519 99.022827 0.32 100.03064 0.212 102.046326 2.677 103.041603 0.168 103.054024 0.436 104.049385 0.712 104.061974 0.292 105.044685 1.186 105.069748 6.145 107.085495 1.555 109.06472 0.338 109.101105 0.442 110.059998 0.392 111.022896 0.201 113.038521 0.277 115.054146 0.869 116.049416 0.189 116.061905 0.407 117.044708 0.19 117.06974 3.153 118.052475 11.074 118.054611 0.137 118.065041 0.19 118.077637 0.843 119.04924 0.184 119.060303 50.022999 119.062454 0.59 119.0653 0.334 119.068237 0.292 119.085464 3.454 120.044357 0.153 121.101326 0.464 122.015015 0.248 123.022682 0.196 125.038429 0.165 126.04631 2.016 127.054131 0.604 128.049438 0.192 128.061981 10.07 129.044662 0.165 129.057236 0.196 129.069778 1.693 130.039871 0.171 130.077591 0.488 131.060287 3.123 131.085403 3.234 132.068192 0.508 132.093506 0.521 133.101089 1.682 139.054077 0.398 140.049423 0.168 141.069839 1.217 142.077621 0.861 143.060272 0.28 143.08548 2.356 144.0681 0.139 144.093307 0.75 145.064728 0.18 145.076096 0.386 145.101074 1.722 147.116669 0.321 149.713089 0.382 149.715973 0.549 149.719299 0.353 149.720795 0.13 149.724426 0.19 151.054153 0.183 152.061981 0.412 153.057358 0.245 153.069778 0.358 154.065063 0.469 155.060318 0.383 155.085526 1.109 156.068115 2.024 156.093277 0.412 157.101135 1.948 158.083359 0.339 158.108932 0.849 159.092239 0.402 159.116745 1.062 163.05423 0.138 164.049377 0.328 165.069901 1.594 166.06517 0.411 166.077698 0.217 167.072998 2.281 167.085556 0.511 168.068283 0.525 168.080841 0.842 169.064774 0.654 169.076035 0.822 169.101395 1.058 170.060043 0.118 171.091721 0.534 171.117081 0.561 173.518448 0.253 173.521515 0.149 173.524277 0.438 173.526382 0.396 177.057358 0.335 178.06514 0.447 178.077881 0.303 179.060425 0.289 179.073029 0.301 179.085556 0.565 180.068237 0.272 180.080841 0.191 180.09343 0.553 181.076065 4.019 181.101196 1.289 182.083923 5.676 182.096741 0.143 182.109055 0.249 183.091843 1.179 183.116791 0.795 184.099121 0.275 185.132935 0.271 187.054306 0.16 189.069748 0.168 190.065094 0.264 191.060684 0.162 192.068146 1.156 193.07608 1.814 193.101181 0.258 194.083923 1.221 194.096466 0.185 194.10907 0.338 195.077927 0.232 195.081146 0.574 195.083374 0.379 195.087646 0.241 195.09169 100.0 195.097183 0.141 195.100037 0.433 195.10228 0.636 195.105194 0.226 195.108322 0.146 195.114105 0.807 195.116791 2.509 196.099548 14.056 196.124756 0.393 197.107346 29.326 197.112808 0.162 197.132172 1.591 198.115067 0.595 202.077667 0.186 204.080948 0.215 205.076111 3.462 206.083923 3.388 207.091782 3.334 208.099533 2.005 208.124893 0.302 209.09581 0.232 209.098022 0.174 209.107437 37.176998 209.130096 0.547 209.132538 1.344 210.115326 1.023 211.123123 3.283 216.080963 0.177 217.075607 0.126 217.088821 0.332 218.083954 0.652 218.096512 0.226 219.091873 1.546 221.107117 0.759 222.114624 0.394 223.123108 1.28 223.148666 0.947 224.131226 0.256 225.138443 0.381 235.12326 3.727 236.131134 2.473 237.137802 0.41 238.172195 0.428 249.138824 1.476 251.154007 0.457 303.186157 0.313 317.200073 0.525 318.209198 0.877 329.200623 0.689 330.20871 0.371 341.201477 0.51 355.216309 0.48 357.23175 0.317 359.211792 1.356 371.248413 0.261 373.227539 4.044 374.235138 0.918 389.25882 35.029999 389.375641 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010144534 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144534 SCANS=14810 43.249641 1.536 43.25198 1.981 55.054222 2.942 65.038513 1.264 67.054153 5.583 77.038422 0.924 78.04628 6.074 79.054115 11.642 81.069763 5.295 91.047684 0.728 91.054077 19.08 92.049744 0.735 92.06205 1.456 93.069786 6.867 95.049088 2.204 95.085518 2.329 103.053864 0.884 105.069748 17.542 107.085495 4.438 109.06472 0.964 109.101105 1.262 115.054031 1.856 116.061905 1.163 117.06971 9.002 118.052437 11.265 118.077644 2.406 119.06028 44.268002 119.068237 0.835 119.08551 4.773 121.101326 1.325 128.061737 1.491 129.069763 4.833 130.077591 1.393 131.06044 1.554 131.085403 9.231 132.068253 1.45 132.093506 1.486 133.101089 4.802 141.069809 1.834 142.077621 2.457 143.08548 6.725 144.093307 2.14 145.076096 1.102 145.101074 4.915 147.116669 0.917 155.085541 3.167 156.093185 1.176 157.101135 5.561 158.083359 0.967 158.108932 2.423 159.092239 1.146 159.116745 3.031 167.085526 1.457 169.075882 0.821 169.101425 3.02 171.091721 1.526 171.117081 1.603 173.518448 0.723 173.523911 1.251 173.526611 1.131 181.101212 3.679 182.083954 11.483 182.108932 0.698 183.091827 3.366 183.116791 2.269 184.099121 0.784 185.132935 0.773 195.091751 69.730003 195.114105 2.303 196.099609 28.114 197.107376 25.146999 197.131378 1.976 198.115051 1.698 207.09198 1.745 208.099197 1.243 209.107498 31.643999 209.130096 1.56 210.115387 2.919 211.123154 9.372 221.107117 2.166 222.114624 1.124 223.123108 3.653 223.148666 2.704 224.131226 0.73 225.138443 1.088 235.12326 10.64 236.131134 7.059 237.137802 1.171 238.172195 1.222 249.138824 4.214 251.154007 1.305 303.186157 0.893 317.200073 1.497 318.209198 2.502 329.200623 1.967 330.20871 1.059 341.201477 1.457 355.216309 1.369 357.23175 0.904 359.211792 3.872 371.248413 0.746 373.227539 11.545 374.235138 2.62 389.25882 100.0 389.375641 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010144535 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144535 SCANS=14811 43.249805 2.107 43.252125 1.181 55.054314 1.215 67.054192 2.752 78.046379 2.304 79.054298 6.188 81.069862 2.825 91.054184 7.434 93.069893 5.532 95.085762 2.049 105.069885 8.939 107.085632 4.183 109.101151 1.413 117.069786 3.692 118.052734 4.048 118.077805 1.963 119.06041 47.563999 119.085815 3.564 121.101593 1.99 129.06987 2.321 130.077866 1.308 131.085526 5.582 132.093643 2.232 133.101196 6.105 142.077774 1.139 143.085648 4.476 144.093658 1.9 145.076141 1.354 145.101196 4.778 147.116821 1.202 155.085938 1.954 157.101257 5.677 158.10907 3.64 159.092606 1.27 159.116745 4.552 169.101822 2.021 171.092224 1.367 171.117294 2.398 173.518448 1.085 181.101288 1.682 182.084198 6.334 183.092377 1.628 183.116959 2.713 195.091919 40.526001 195.115112 1.608 196.099792 41.576 197.10759 20.809999 197.131973 2.571 198.115524 1.917 209.107681 24.424999 209.130035 1.238 210.115768 4.385 211.123291 8.974 223.123337 2.742 223.148849 4.061 224.131714 1.096 235.12352 8.249 236.131348 10.603 238.172195 1.836 249.139267 4.464 318.209259 3.759 330.209747 1.113 341.201691 1.323 355.216858 1.434 359.212494 5.816 371.24942 1.121 373.227753 11.929 374.235504 3.935 389.259247 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144536 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144536 SCANS=14812 43.249493 1.536 43.251923 1.981 173.524094 1.251 389.258575 100.0 389.375641 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010144537 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144537 SCANS=14813 55.054195 4.219 65.038513 1.813 67.054138 8.006 77.038422 1.325 78.046257 8.711 79.054047 16.697001 81.069725 7.594 91.047684 1.045 91.054047 27.363001 92.049744 1.055 92.06205 2.088 93.069733 9.849 95.049088 3.16 95.085381 3.34 103.053864 1.268 105.069702 25.157 107.085403 6.365 109.06472 1.382 109.101074 1.81 115.054031 2.662 116.061905 1.667 117.069695 12.909 118.052368 16.156 118.07756 3.451 119.060188 63.485001 119.068237 1.197 119.085365 6.845 121.100998 1.554 128.061737 2.139 129.069717 6.93 130.077408 1.998 131.06044 2.228 131.085358 13.238 132.068253 2.079 132.093323 1.573 133.100998 6.886 141.069809 2.63 142.07756 3.524 143.085403 9.644 144.093094 3.069 145.07605 1.58 145.100998 7.049 147.116547 1.315 155.085373 4.541 156.093185 1.687 157.101059 7.974 158.083359 1.387 158.108673 1.835 159.091965 1.644 159.11676 3.832 167.085526 2.09 169.075882 1.178 169.101257 4.331 171.091415 2.188 171.116867 2.299 173.523712 1.72 173.526611 1.622 181.101196 5.276 182.083862 16.468 182.108932 1.001 183.09166 4.827 183.116669 3.254 184.099121 1.124 185.132935 1.109 195.091675 100.0 195.113647 3.303 196.099442 40.318001 197.107269 36.063 197.130875 2.834 198.1147 2.435 207.09198 2.502 208.099197 1.782 209.107391 45.381001 209.130127 2.238 210.114868 3.133 211.123077 13.44 221.107117 3.106 222.114624 1.611 223.123001 5.238 223.148483 3.725 224.130722 1.008 225.138443 1.56 235.123138 15.259 236.130844 7.525 237.137802 1.679 249.138504 6.043 251.154007 1.872 303.186157 1.28 317.200073 2.148 318.209076 1.968 329.200623 2.821 330.207977 1.518 341.201324 2.089 355.215912 1.964 357.23175 1.297 359.211029 4.942 371.247375 1.009 373.227386 16.556999 374.233795 1.016 389.258698 15.067 END IONS BEGIN IONS TITLE=CCMSLIB00010144538 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144538 SCANS=14814 43.249805 2.107 43.252125 1.181 55.054314 1.215 67.054192 2.752 78.046379 2.304 79.054298 6.188 81.069862 2.825 91.054321 7.434 93.069977 5.532 95.085762 2.049 105.069984 8.939 107.08577 4.183 109.101151 1.413 117.069992 3.692 118.052734 4.048 118.077805 1.963 119.060539 47.563999 119.085815 3.564 121.101593 1.99 129.06987 2.321 130.077866 1.308 131.085663 5.582 132.093643 2.232 133.101364 6.105 142.077774 1.139 143.085754 4.476 144.093658 1.9 145.076141 1.354 145.101379 4.778 147.116821 1.202 155.085938 1.954 157.10144 5.677 158.1091 3.64 159.092606 1.27 159.116913 4.552 169.101822 2.021 171.092224 1.367 171.117294 2.398 181.101288 1.682 182.084412 6.334 183.092377 1.628 183.116959 2.713 195.092056 40.526001 195.115112 1.608 196.09993 41.576 197.107697 20.809999 197.131973 2.571 198.115524 1.917 209.107849 24.424999 209.130035 1.238 210.115768 4.385 211.123428 8.974 223.123337 2.742 223.148849 4.061 224.131714 1.096 235.123657 8.249 236.131409 10.603 238.172195 1.836 249.139267 4.464 318.209259 3.759 330.209747 1.113 341.201691 1.323 355.216858 1.434 359.212494 5.816 371.24942 1.121 373.227814 11.929 374.235504 3.935 389.259277 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144539 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144539 SCANS=14815 43.249493 1.536 43.2519 1.981 389.258423 100.0 389.375641 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010144540 PEPMASS=389.259 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=MCE-DRUG NAME=Galeterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 INCHIAUX=PAFKTGFSEFKSQG-PAASFTFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144540 SCANS=14816 55.054195 4.219 65.038513 1.813 67.054161 8.006 77.038422 1.325 78.046295 8.711 79.054077 16.697001 81.069763 7.594 91.047684 1.045 91.054077 27.363001 92.049744 1.055 92.06205 2.088 93.069763 9.849 95.049088 3.16 95.085381 3.34 103.053864 1.268 105.069733 25.157 107.085434 6.365 109.06472 1.382 109.101074 1.81 115.054031 2.662 116.061905 1.667 117.069725 12.909 118.052391 16.156 118.07756 3.451 119.060196 63.485001 119.068237 1.197 119.085373 6.845 121.100998 1.554 128.061737 2.139 129.069717 6.93 130.077408 1.998 131.06044 2.228 131.085388 13.238 132.068253 2.079 132.093323 1.573 133.100983 6.886 141.069809 2.63 142.07756 3.524 143.085388 9.644 144.093094 3.069 145.07605 1.58 145.100983 7.049 147.116547 1.315 155.085281 4.541 156.093185 1.687 157.100998 7.974 158.083359 1.387 158.108673 1.835 159.091965 1.644 159.11676 3.832 167.085526 2.09 169.075882 1.178 169.101257 4.331 171.091415 2.188 171.116867 2.299 173.523712 1.72 181.101196 5.276 182.083817 16.468 182.108932 1.001 183.09166 4.827 183.116669 3.254 184.099121 1.124 185.132935 1.109 195.091614 100.0 195.113647 3.303 196.099335 40.318001 197.107162 36.063 197.130875 2.834 198.1147 2.435 207.09198 2.502 208.099197 1.782 209.1073 45.381001 209.130127 2.238 210.114868 3.133 211.123032 13.44 221.107117 3.106 222.114624 1.611 223.122849 5.238 223.148483 3.725 224.130722 1.008 225.138443 1.56 235.122955 15.259 236.130844 7.525 237.137802 1.679 249.138504 6.043 251.154007 1.872 303.186157 1.28 317.200073 2.148 318.209076 1.968 329.200623 2.821 330.207977 1.518 341.201324 2.089 355.215912 1.964 357.23175 1.297 359.211029 4.942 371.247375 1.009 373.227051 16.556999 374.233795 1.016 389.258423 15.067 END IONS BEGIN IONS TITLE=CCMSLIB00010144541 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144541 SCANS=14817 41.026066 2.173 41.038628 0.772 42.033882 0.621 44.049503 2.182 50.015091 0.196 51.02293 1.196 53.038593 0.521 54.033836 0.547 55.04166 0.162 55.054222 9.528 56.049461 32.891998 56.051563 0.098 62.015057 0.15 63.022877 1.073 65.038521 10.308 68.049431 0.205 69.069786 1.594 70.064957 2.565 71.072708 1.451 72.080566 0.292 74.014999 0.452 75.022835 0.234 76.030632 0.328 77.038475 0.886 79.054153 0.193 81.06987 0.108 87.022789 0.197 89.03846 1.818 91.054131 22.895 91.056702 0.362 93.069794 0.18 95.049026 0.998 96.080696 0.769 98.015038 0.233 98.096336 100.0 98.099258 1.112 98.102585 0.251 103.0541 0.426 105.044617 0.13 107.049019 1.366 115.054131 7.131 116.061981 0.348 117.069771 4.296 119.048996 0.161 121.064728 0.962 122.015083 0.105 126.046303 1.781 127.054153 1.45 128.061951 0.367 129.044601 0.18 129.069748 0.72 131.049026 0.288 132.05687 0.171 144.056915 0.201 145.064697 11.617 145.067368 0.158 149.715714 0.435 150.046341 0.19 152.061981 0.374 155.060257 1.591 165.069962 0.109 173.5186 0.259 173.52211 0.36 173.524246 0.217 173.52623 0.316 192.138321 3.283 194.072617 0.167 223.111908 2.873 414.243378 3.076 END IONS BEGIN IONS TITLE=CCMSLIB00010144542 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144542 SCANS=14818 44.049393 2.708 55.054066 5.118 56.049316 19.978001 69.069649 3.393 70.06488 15.95 71.072678 9.025 72.080429 1.816 91.053947 15.653 96.08065 2.256 98.096169 100.0 98.102798 1.563 107.048943 2.129 145.064728 5.288 173.5186 1.607 173.521469 2.24 173.524246 1.348 173.52713 1.967 192.138306 2.787 223.112091 8.437 414.243378 19.127001 END IONS BEGIN IONS TITLE=CCMSLIB00010144543 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144543 SCANS=14819 44.049393 4.205 55.054047 7.946 56.049316 31.018 69.069626 5.269 70.06488 24.763 71.072678 14.012 91.05394 24.302999 96.08065 3.502 98.096169 100.0 107.04892 3.305 145.064713 8.211 173.524246 2.093 173.52713 3.054 223.11145 1.98 END IONS BEGIN IONS TITLE=CCMSLIB00010144544 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144544 SCANS=14820 98.095978 20.868999 173.5186 8.404 173.521118 11.713 414.243286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144545 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144545 SCANS=14821 55.054104 2.287 56.049313 9.841 69.069679 2.219 70.064865 5.825 71.072685 7.642 72.080429 1.816 91.053963 9.615 98.096176 100.0 98.102798 1.563 107.048973 1.844 145.064728 3.577 173.521851 2.099 192.138306 2.787 223.112183 8.437 414.24408 2.267 END IONS BEGIN IONS TITLE=CCMSLIB00010144546 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144546 SCANS=14822 44.049465 5.751 55.054111 9.526 56.049343 34.067001 70.064919 24.788 71.072701 15.134 91.053947 25.379 98.096191 100.0 145.064941 8.68 173.524246 6.267 END IONS BEGIN IONS TITLE=CCMSLIB00010144547 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144547 SCANS=14823 98.096115 17.438999 173.5186 10.176 414.244568 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144548 PEPMASS=414.243 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=MCE-DRUG NAME=Lasofoxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 INCHIAUX=GXESHMAMLJKROZ-IAPPQJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144548 SCANS=14824 56.049328 11.487 70.064911 7.614 71.072754 9.466 91.053963 12.288 98.096222 100.0 145.065048 5.293 173.520813 5.185 223.112152 9.64 END IONS BEGIN IONS TITLE=CCMSLIB00010144549 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144549 SCANS=14825 41.038654 0.719 50.015144 0.146 51.022976 1.317 62.015068 0.214 63.022942 1.943 65.038574 40.101002 77.038544 0.158 79.054192 0.452 89.038559 0.185 90.046341 0.099 91.047714 0.201 91.054207 69.279999 91.056793 0.905 91.05954 0.14 95.049088 0.319 103.054184 0.135 106.041298 0.322 106.065239 0.099 107.049133 4.328 109.064796 14.754 109.069122 0.135 115.054268 0.133 117.057266 0.503 118.065086 0.263 119.028824 0.345 119.042442 0.173 119.049088 100.0 119.05265 0.924 119.055443 0.277 119.057693 1.563 119.060272 2.854 119.064034 0.494 119.069084 0.688 119.074722 0.249 130.06514 0.833 134.059937 0.246 135.043991 6.453 143.072998 0.549 144.08078 0.931 145.02597 0.586 145.088593 0.857 149.70929 0.146 149.713669 0.658 149.715454 0.513 149.717682 0.572 149.72052 0.1 149.723373 0.151 151.018356 0.129 152.026154 0.546 164.026199 0.278 170.060287 0.097 171.067993 0.167 173.521698 0.343 173.52507 0.369 173.529404 0.256 178.042023 1.539 180.057571 3.092 206.036987 0.345 252.040283 0.467 252.052719 0.292 252.102097 63.148998 252.151443 0.391 252.163574 0.485 307.093719 0.699 431.153076 1.496 449.163055 0.952 450.128082 0.283 END IONS BEGIN IONS TITLE=CCMSLIB00010144550 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144550 SCANS=14826 65.038399 0.381 91.047714 0.265 91.054054 7.034 107.049019 0.893 109.064644 2.764 118.065033 0.347 119.028824 0.454 119.048988 100.0 119.057693 2.058 119.064034 0.65 119.069084 0.906 119.074722 0.328 134.059769 0.324 135.043945 8.499 145.02597 0.772 173.520981 0.452 173.526382 0.42 173.529404 0.337 178.042191 0.478 180.057465 2.622 252.040283 0.615 252.052719 0.384 252.102112 83.172997 252.151443 0.516 252.163574 0.639 307.093719 0.921 431.153503 1.97 449.163055 1.255 450.128082 0.372 END IONS BEGIN IONS TITLE=CCMSLIB00010144552 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144552 SCANS=14828 65.038399 0.381 91.047714 0.265 91.054054 7.034 107.049019 0.893 109.064644 2.764 118.065033 0.347 119.028824 0.454 119.048965 100.0 119.057693 2.058 119.064034 0.65 119.069084 0.906 119.074722 0.328 134.059769 0.324 135.043961 8.499 145.02597 0.772 173.521225 0.38 173.526382 0.42 178.042191 0.478 252.102432 2.896 307.093719 0.921 END IONS BEGIN IONS TITLE=CCMSLIB00010144553 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144553 SCANS=14829 119.050262 1.12 173.529404 0.474 180.057404 3.689 252.04039 0.644 252.052765 0.462 252.102142 100.0 252.151688 0.599 252.163666 0.899 431.153687 2.771 449.163055 1.765 450.1297 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010144554 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144554 SCANS=14830 119.049744 1.631 135.043549 0.525 173.521759 0.544 180.057556 2.213 252.040207 0.739 252.052689 0.462 252.102066 100.0 252.151245 0.62 252.163483 0.722 431.153259 1.768 450.126587 0.448 END IONS BEGIN IONS TITLE=CCMSLIB00010144555 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144555 SCANS=14831 65.038399 0.381 91.047714 0.265 91.054054 7.034 107.049019 0.893 109.064644 2.764 118.065033 0.347 119.028824 0.454 119.048965 100.0 119.057693 2.058 119.064034 0.65 119.069084 0.906 119.074722 0.328 134.059769 0.324 135.043961 8.499 145.02597 0.772 173.521225 0.38 178.042191 0.478 252.102432 2.896 307.093719 0.921 END IONS BEGIN IONS TITLE=CCMSLIB00010144556 PEPMASS=449.163 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=MCE-DRUG NAME=Tolvaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144556 SCANS=14832 119.049744 1.631 135.043549 0.525 173.521759 0.544 180.057556 2.213 252.040207 0.739 252.052689 0.462 252.102051 100.0 252.151245 0.62 252.163483 0.722 431.153259 1.768 450.126587 0.448 END IONS BEGIN IONS TITLE=CCMSLIB00010144557 PEPMASS=465.167 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=MCE-DRUG NAME=Bexagliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 INCHIAUX=BTCRKOKVYTVOLU-SJSRKZJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144557 SCANS=14833 45.033455 13.049 51.022926 7.08 69.033257 32.486 77.038521 40.418999 78.046371 21.768 79.054161 19.056 91.054054 13.278 95.049057 39.056999 103.054115 59.070999 104.061966 24.176001 105.044579 6.395 105.069778 84.410004 107.049004 85.050003 131.049042 8.847 132.057007 12.53 133.064682 47.256001 139.030807 81.365997 143.070343 16.076 149.710144 17.101999 149.714462 16.181 149.717209 18.625999 149.720947 19.857 150.046387 11.211 151.030884 12.632 151.07515 51.050999 152.061981 32.660999 165.069901 8.791 167.025879 100.0 167.085556 6.209 173.518997 21.066999 173.521835 22.051001 173.526428 14.707 176.062241 9.4 191.025772 38.675999 233.036423 17.861 251.047699 16.687 END IONS BEGIN IONS TITLE=CCMSLIB00010144558 PEPMASS=465.167 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=MCE-DRUG NAME=Bexagliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 INCHIAUX=BTCRKOKVYTVOLU-SJSRKZJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144558 SCANS=14834 45.033386 13.049 69.033257 32.486 91.053993 13.278 103.054016 41.376999 105.069618 20.857 107.048904 46.112999 133.064621 46.348 139.030792 81.365997 143.070343 16.076 149.710144 17.101999 149.720947 19.857 151.030884 12.632 151.07515 51.050999 167.025848 100.0 173.518997 21.066999 173.521729 22.051001 191.025772 38.675999 233.036423 17.861 251.047699 16.687 END IONS BEGIN IONS TITLE=CCMSLIB00010144559 PEPMASS=465.167 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=MCE-DRUG NAME=Bexagliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 INCHIAUX=BTCRKOKVYTVOLU-SJSRKZJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144559 SCANS=14835 69.033241 32.486 107.048843 23.311001 133.06456 46.348 139.031052 14.547 143.070007 16.076 149.710144 17.101999 149.720947 19.857 151.075119 51.050999 167.025833 100.0 191.025848 38.675999 233.036423 17.861 251.047699 16.687 END IONS BEGIN IONS TITLE=CCMSLIB00010144560 PEPMASS=465.167 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=MCE-DRUG NAME=Bexagliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 INCHIAUX=BTCRKOKVYTVOLU-SJSRKZJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144560 SCANS=14836 45.033386 16.037001 69.033287 22.114 91.053993 16.318001 103.054016 50.853001 105.069618 25.632999 107.048859 56.674 133.064758 33.560001 139.030746 100.0 151.030884 15.525 167.025757 92.445999 173.518997 25.891001 191.025772 41.074001 END IONS BEGIN IONS TITLE=CCMSLIB00010144561 PEPMASS=465.167 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=MCE-DRUG NAME=Bexagliflozin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 INCHIAUX=BTCRKOKVYTVOLU-SJSRKZJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144561 SCANS=14837 69.033264 44.873001 107.04911 36.573002 133.06459 67.346001 143.070694 30.73 151.075165 100.0 167.026047 95.755997 173.521729 43.792 191.02565 59.654999 END IONS BEGIN IONS TITLE=CCMSLIB00010144572 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144572 SCANS=14848 41.038601 0.716 42.033852 1.772 43.017815 0.186 43.041679 0.173 44.049477 0.094 53.038643 0.096 54.03389 0.07 55.054222 4.668 56.046345 0.061 56.049454 33.02 56.052757 0.434 56.055801 0.202 57.033348 0.102 57.069843 0.534 64.927124 0.142 65.038498 0.587 67.054123 5.242 67.058113 0.133 67.060402 0.08 68.049416 0.22 69.057228 1.052 70.065125 0.041 71.048874 0.072 74.023537 0.353 82.065041 0.504 83.072929 0.038 84.044472 0.089 84.068375 0.046 84.07338 0.217 84.076279 0.17 84.080688 100.0 84.083031 1.527 84.086075 1.622 84.089668 1.034 84.092361 0.752 84.095856 0.306 84.09919 0.167 84.102493 0.083 85.064705 0.41 94.06501 0.093 95.049034 0.106 101.107208 0.359 102.091225 0.341 111.091835 0.1 112.075653 0.498 113.059685 0.048 123.964226 0.124 129.102249 1.406 130.080109 0.233 130.086258 45.465 130.088516 0.489 130.092087 0.346 130.095474 0.458 130.098526 0.029 130.103973 0.162 130.108994 0.253 130.115662 0.109 147.112869 7.024 149.718399 0.052 END IONS BEGIN IONS TITLE=CCMSLIB00010144573 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144573 SCANS=14849 41.038544 0.989 42.033787 2.447 43.017792 0.257 43.041618 0.24 44.04945 0.13 53.038673 0.09 55.054123 3.388 56.049358 28.128 56.053291 0.6 56.055801 0.279 57.033348 0.141 57.069778 0.737 64.927124 0.196 65.038429 0.811 67.054062 7.24 67.058113 0.183 67.060402 0.111 68.049309 0.207 69.057129 1.159 71.048759 0.099 74.023529 0.488 82.064919 0.616 84.073853 0.299 84.080582 100.0 84.086151 2.24 84.089668 1.428 84.09227 1.039 84.095795 0.423 84.09922 0.231 84.102493 0.115 85.064629 0.549 94.064896 0.067 95.048866 0.137 101.107178 0.496 102.091171 0.471 111.092445 0.066 112.075554 0.378 113.059685 0.066 123.964226 0.171 129.102219 1.941 130.086182 47.952999 130.095505 0.632 130.10405 0.224 130.108994 0.349 130.115662 0.151 147.112869 9.699 149.718399 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010144574 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144574 SCANS=14850 41.038544 1.501 42.033787 3.713 43.017792 0.391 43.041618 0.364 44.04945 0.197 53.038673 0.136 55.054123 5.141 56.049358 42.683998 56.053291 0.91 56.055801 0.424 57.033348 0.214 57.069778 1.119 64.927124 0.298 65.038429 1.231 67.054062 10.986 67.058113 0.278 67.060402 0.168 68.049309 0.313 69.057129 1.759 71.048759 0.151 74.023468 0.741 82.064919 0.935 84.073868 0.26 84.080589 100.0 84.086121 2.168 84.089699 1.397 84.092293 0.983 84.095825 0.43 84.099289 0.213 85.064606 0.206 95.048843 0.208 END IONS BEGIN IONS TITLE=CCMSLIB00010144575 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144575 SCANS=14851 56.049545 0.226 67.054008 0.203 74.023842 0.104 84.073853 0.333 84.080574 100.0 84.086143 1.976 84.089638 1.405 84.092278 0.959 84.095825 0.429 84.099091 0.212 84.102554 0.133 85.064613 0.425 101.107155 0.631 102.091171 0.594 112.075539 0.336 123.964081 0.187 129.102219 2.47 130.086166 61.023998 130.095444 0.804 130.109024 0.445 130.115845 0.192 147.112854 12.343 END IONS BEGIN IONS TITLE=CCMSLIB00010144576 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144576 SCANS=14852 56.049416 0.465 67.054054 0.485 74.023552 0.154 84.073853 0.299 84.080582 100.0 84.086182 2.24 84.089668 1.428 84.092239 1.039 84.095757 0.423 84.099266 0.231 84.102432 0.115 85.064644 0.549 94.064896 0.067 95.048882 0.127 101.107216 0.255 102.091179 0.471 111.092445 0.066 112.075562 0.378 113.059685 0.066 123.964348 0.171 129.102219 0.963 130.086212 28.832001 130.095612 0.389 130.10405 0.224 130.108963 0.214 130.115311 0.081 147.112915 2.675 149.718399 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010144577 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144577 SCANS=14853 41.038548 1.766 42.033783 3.988 43.017792 0.385 43.041626 0.389 44.049438 0.182 55.054119 4.993 56.049355 41.902 56.052513 0.835 56.054325 0.837 56.055805 0.397 57.033363 0.253 57.069775 1.314 65.038437 1.221 67.054062 11.076 67.058128 0.243 67.060257 0.15 68.049339 0.334 69.057129 1.846 74.023453 0.807 82.064919 1.039 84.073875 0.299 84.080589 100.0 84.086136 2.012 84.089714 1.479 84.092216 0.922 84.095787 0.384 84.099426 0.202 85.06456 0.199 95.048882 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010144578 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144578 SCANS=14854 56.049519 0.222 67.054008 0.218 74.02375 0.118 84.073814 0.285 84.080559 100.0 84.086143 2.153 84.089592 1.298 84.092323 1.04 84.095772 0.364 84.099159 0.24 85.064613 0.44 101.10714 0.651 102.091194 0.495 112.075592 0.367 129.102188 2.201 130.086136 62.743999 130.095505 0.909 130.109055 0.49 130.115784 0.163 147.112823 12.461 END IONS BEGIN IONS TITLE=CCMSLIB00010144579 PEPMASS=147.113 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=MCE-DRUG NAME=D-Lysine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 INCHIAUX=KDXKERNSBIXSRK-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144579 SCANS=14855 56.049389 0.41 67.054008 0.388 74.02356 0.137 84.073853 0.317 84.080574 100.0 84.086174 2.09 84.089676 1.515 84.092201 0.914 84.095802 0.448 84.099174 0.19 84.102432 0.122 85.064644 0.495 95.049011 0.093 101.107185 0.228 102.091217 0.423 112.075569 0.401 129.102188 0.972 130.086197 28.128 130.095581 0.369 130.10405 0.237 130.108902 0.196 147.1129 2.7 END IONS BEGIN IONS TITLE=CCMSLIB00010144580 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144580 SCANS=14856 41.038624 0.294 42.033859 11.08 44.049412 2.965 44.979343 0.483 50.015129 0.17 51.022938 0.721 52.030781 1.327 53.038574 4.545 54.033813 0.679 54.046394 0.473 55.041615 0.985 55.054214 2.358 56.049458 0.456 57.057278 0.148 58.064896 8.219 63.022915 0.496 65.038528 0.722 67.041588 0.8 67.054146 3.034 68.049385 6.982 69.069809 0.949 70.064964 1.86 76.030701 0.143 77.038513 0.162 78.03376 0.599 79.041588 2.232 79.054123 3.8 80.049385 12.218 81.057213 14.22 82.064941 5.057 82.994934 0.382 83.072891 0.157 85.010338 0.492 89.038513 0.751 91.054047 0.993 93.057266 0.737 94.065048 22.393 94.068626 0.209 95.049057 1.208 95.07283 0.195 96.044327 1.745 96.076622 0.26 96.08062 100.0 96.08345 1.328 96.087051 0.922 96.091583 0.938 96.094688 0.501 97.010513 2.786 97.088402 5.232 98.096306 5.597 102.04631 0.302 105.044632 0.189 105.069878 0.309 107.072891 0.113 110.989777 3.293 111.026001 0.678 115.054123 3.499 117.069611 0.856 121.010567 0.226 123.026009 1.128 128.06189 0.843 129.069641 1.48 131.08493 0.23 135.026672 0.23 137.041702 0.868 139.054169 0.761 141.069687 1.328 143.085403 0.871 149.712204 0.271 149.714355 0.356 149.717209 0.318 149.725098 0.276 150.046326 0.167 152.06192 0.263 153.069641 0.335 154.031555 0.558 154.077271 0.409 155.085342 1.034 163.054199 0.447 164.062042 0.986 165.069885 5.379 166.077728 2.363 167.072968 0.22 167.086075 0.325 169.100861 0.285 171.026321 0.116 173.520599 0.288 173.523254 0.35 173.52626 0.248 174.046616 0.17 176.062119 0.159 178.07785 0.988 179.085648 0.436 182.096649 0.164 183.104355 0.258 184.034134 1.221 185.041916 0.465 189.069977 0.269 190.077225 0.248 191.085724 1.325 192.093491 0.375 193.101517 0.373 197.041977 0.84 198.049698 0.195 198.127792 1.716 199.057571 10.668 199.135483 0.255 200.062073 0.854 201.069794 0.554 202.077805 4.675 203.085587 1.334 204.09343 0.957 205.101196 1.108 208.034134 0.487 209.04216 0.169 210.04953 0.237 211.057922 0.312 217.1026 0.259 219.117264 0.72 220.124344 0.28 223.057678 0.308 225.07402 0.602 251.088165 0.377 296.068115 0.434 296.083862 0.295 296.14682 67.792 296.185944 0.275 296.225006 0.469 END IONS BEGIN IONS TITLE=CCMSLIB00010144581 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144581 SCANS=14857 42.033772 1.377 44.049351 4.373 44.979218 0.524 55.041496 0.763 58.064896 12.123 67.053955 0.741 68.049187 2.346 70.064873 2.744 79.053932 1.603 80.049339 0.456 81.057037 2.008 82.064835 7.46 85.010338 0.725 91.053925 1.455 94.064842 3.485 96.080429 79.653999 96.087135 1.36 96.091583 1.384 96.094688 0.74 97.01033 3.84 97.088272 7.718 98.096161 3.237 105.069878 0.456 110.989624 1.741 111.025955 1.0 115.053963 2.578 117.069611 1.263 123.026009 1.664 128.061874 1.243 129.069641 2.183 131.08493 0.339 135.026672 0.339 137.041702 1.28 141.069656 1.959 143.085403 1.285 153.069397 0.346 154.031555 0.823 154.077103 0.604 155.085297 1.525 165.06987 2.955 166.077835 1.722 167.086075 0.479 169.100861 0.421 173.520599 0.425 173.523804 0.516 173.526306 0.366 178.07785 1.457 179.085648 0.644 184.034058 1.091 185.041916 0.686 190.077225 0.366 191.085724 1.954 192.093491 0.553 193.101517 0.551 197.041977 1.238 198.127884 1.011 199.057617 6.212 202.078857 0.4 203.085617 0.991 204.09346 1.412 205.101196 1.634 210.04953 0.35 211.057922 0.46 217.1026 0.382 219.117264 1.062 220.124344 0.414 223.057678 0.454 225.07402 0.887 251.088165 0.557 296.068115 0.64 296.083862 0.436 296.14682 100.0 296.185944 0.406 296.225006 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010144582 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144582 SCANS=14858 42.03376 2.987 44.049385 9.459 44.979218 1.137 55.041435 1.654 58.064941 18.948999 67.053932 1.606 68.049202 5.088 70.064903 5.949 79.053955 3.475 80.049339 0.988 81.05706 4.354 82.06485 16.177 85.010338 1.572 91.05397 3.156 94.064865 7.557 96.080498 100.0 96.087036 1.425 97.010368 8.327 97.088348 9.064 98.096207 5.743 105.069878 0.988 110.98967 3.776 111.025894 2.168 115.053986 5.591 117.069618 2.739 123.0261 3.608 128.061874 2.696 129.069702 4.733 131.08493 0.734 135.026672 0.735 137.041794 2.655 141.069717 4.249 143.08548 2.786 153.069397 0.75 154.077103 1.309 155.085358 3.306 165.069946 6.407 166.077789 3.735 167.086075 1.039 173.524094 1.118 178.077759 3.16 179.085648 1.396 184.034058 2.365 185.041855 1.487 190.077225 0.793 191.085907 4.238 192.093491 1.199 193.101288 0.815 197.041855 2.685 198.127792 1.91 199.057755 7.368 202.078857 0.868 203.085617 2.149 204.093613 3.062 205.101212 3.544 210.04953 0.758 211.058365 0.997 219.117218 2.004 223.057678 0.984 225.074081 1.122 END IONS BEGIN IONS TITLE=CCMSLIB00010144583 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144583 SCANS=14859 58.0648 1.442 96.080284 25.316 96.08725 0.62 97.087952 0.437 110.989441 0.769 154.031555 0.823 173.521561 0.339 173.526306 0.366 199.057281 0.382 296.068115 0.64 296.083862 0.436 296.146759 100.0 296.185944 0.406 296.225006 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010144584 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144584 SCANS=14860 42.033798 0.634 44.04932 5.49 55.041626 0.463 58.064877 15.22 67.054001 0.462 68.049141 1.329 70.064842 3.24 79.053886 1.265 81.056992 1.012 82.064789 5.289 91.053802 0.673 94.064804 2.804 96.080429 100.0 96.087128 1.707 96.091583 1.738 96.094688 0.929 97.010246 2.493 97.088249 9.69 98.096123 4.064 110.989655 1.992 111.026024 1.248 115.053902 1.019 117.069603 0.851 123.025894 1.582 129.06955 1.671 137.041611 1.607 141.069504 1.171 143.085297 1.336 155.085236 1.71 165.069656 1.256 166.077942 0.842 169.100861 0.528 173.519821 0.533 173.523438 0.535 178.078156 0.521 185.041992 0.839 191.085236 0.978 193.101669 0.692 197.042252 0.669 198.127975 1.269 199.057571 7.799 204.093109 0.745 205.10112 0.735 211.05748 0.572 217.1026 0.48 219.11731 1.333 220.124344 0.519 225.07399 1.114 251.088165 0.699 296.147705 6.407 END IONS BEGIN IONS TITLE=CCMSLIB00010144585 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144585 SCANS=14861 42.03376 2.987 44.049377 9.459 44.979218 1.137 55.041435 1.654 58.064938 18.948999 67.053932 1.606 68.049202 5.088 70.064888 5.949 79.053963 3.475 80.049339 0.988 81.057045 4.354 82.06485 16.177 85.010338 1.572 91.05397 3.156 94.06485 7.557 96.08049 100.0 96.087036 1.425 97.010361 8.327 97.088341 9.064 98.096161 5.743 105.069878 0.988 111.025894 2.168 115.053993 5.591 117.069618 2.739 123.0261 3.608 128.061874 2.696 129.069687 4.733 131.08493 0.734 135.026672 0.735 137.041794 2.655 141.069717 4.249 143.08548 2.786 153.069397 0.75 154.077103 1.309 155.085358 3.306 165.069885 6.407 166.077759 3.735 167.086075 1.039 173.523773 1.118 178.077759 3.16 179.085648 1.396 184.034058 2.365 185.041855 1.487 190.077225 0.793 191.085785 4.238 192.093491 1.199 193.101288 0.815 197.041855 2.685 198.127792 1.91 199.057678 7.368 202.078857 0.868 203.085617 2.149 204.093613 3.062 205.101135 3.544 210.04953 0.758 211.058365 0.997 219.117218 2.004 223.057678 0.984 225.074081 1.122 END IONS BEGIN IONS TITLE=CCMSLIB00010144586 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144586 SCANS=14862 58.0648 1.442 96.080284 25.316 96.08725 0.62 97.087952 0.437 173.526306 0.366 199.057281 0.382 296.068115 0.64 296.083862 0.436 296.146729 100.0 296.225006 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010144587 PEPMASS=296.147 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=MCE-DRUG NAME=Pizotifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144587 SCANS=14863 42.033798 0.634 44.049309 5.49 55.041626 0.463 58.064865 15.22 67.054001 0.462 68.049141 1.329 70.064812 3.24 79.053886 1.265 81.056992 1.012 82.064781 5.289 91.053802 0.673 94.064804 2.804 96.080414 100.0 96.087128 1.707 96.091583 1.738 96.094688 0.929 97.010246 2.493 97.088242 9.69 98.0961 4.064 111.026024 1.248 115.053902 1.019 117.069603 0.851 123.025894 1.582 129.06955 1.671 137.041611 1.607 141.069504 1.171 143.085297 1.336 155.085236 1.71 165.069656 1.256 166.077942 0.842 169.100861 0.528 173.523438 0.535 178.078156 0.521 185.041992 0.839 191.085236 0.978 193.101669 0.692 197.042252 0.669 198.127975 1.269 199.057602 7.799 204.093109 0.745 205.10112 0.735 211.05748 0.572 217.1026 0.48 219.11731 1.333 220.124344 0.519 225.07399 1.114 251.088165 0.699 296.147675 6.407 END IONS BEGIN IONS TITLE=CCMSLIB00010144588 PEPMASS=324.119 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=MCE-DRUG NAME=Senicapoc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24) INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144588 SCANS=14864 51.022934 6.523 75.022873 13.835 77.038521 5.567 95.029091 2.961 95.049065 5.646 104.049355 39.938 105.044708 1.139 113.039642 7.56 117.05722 1.642 122.03994 46.224998 123.035217 6.492 130.039932 0.796 132.04422 0.901 135.047867 3.138 149.715836 3.908 149.718018 1.487 150.034958 1.14 153.069733 1.104 168.92511 0.989 173.521896 1.43 173.524841 2.059 173.526428 2.16 173.530655 1.64 180.080872 1.708 183.060501 10.266 185.063675 1.446 198.07135 0.762 200.087051 100.0 201.052246 1.642 201.070999 1.67 218.07782 6.054 228.082153 36.428001 246.073151 3.764 279.096527 1.652 324.119904 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00010144589 PEPMASS=324.119 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=MCE-DRUG NAME=Senicapoc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24) INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144589 SCANS=14865 104.049133 40.118999 122.039787 64.408997 173.527039 5.93 173.530655 4.503 183.060486 28.181999 200.087097 82.532997 201.052246 4.507 218.077728 13.371 228.082214 100.0 246.073349 10.333 279.096527 4.534 324.119904 8.734 END IONS BEGIN IONS TITLE=CCMSLIB00010144590 PEPMASS=324.119 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=MCE-DRUG NAME=Senicapoc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24) INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144590 SCANS=14866 104.049133 61.688 122.039787 99.036003 173.530655 6.923 183.060486 43.333 200.087082 100.0 201.052246 6.929 218.077789 20.559999 END IONS BEGIN IONS TITLE=CCMSLIB00010144591 PEPMASS=324.119 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=MCE-DRUG NAME=Senicapoc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24) INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144591 SCANS=14867 200.086975 38.057999 218.076935 4.431 228.082169 100.0 246.073212 10.333 324.119904 8.734 END IONS BEGIN IONS TITLE=CCMSLIB00010144592 PEPMASS=324.119 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=MCE-DRUG NAME=Senicapoc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24) INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144592 SCANS=14868 173.527039 6.513 200.087173 90.661003 218.078049 8.713 228.082275 100.0 246.073563 7.45 279.096527 4.98 END IONS BEGIN IONS TITLE=CCMSLIB00010144593 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144593 SCANS=14869 42.033936 0.061 50.015148 0.129 51.022972 1.921 51.772911 0.235 52.018215 0.155 53.002197 0.061 53.038635 1.725 55.017921 0.083 58.772671 0.118 63.022938 0.128 65.038582 0.086 74.015068 0.338 75.022888 3.188 76.01812 0.928 76.030708 0.237 77.038567 2.999 78.033829 0.116 78.046371 0.178 79.05423 0.531 81.033485 0.09 87.022881 0.212 92.049461 0.527 95.045532 0.109 95.049126 20.319 95.05246 0.177 96.04435 0.194 98.015083 0.415 99.022888 0.247 100.030678 0.095 102.033813 1.736 102.046364 0.323 103.041641 0.173 104.049446 9.109 105.044716 3.217 110.015053 0.095 111.022903 0.15 112.055885 0.196 113.038567 0.069 115.054207 0.085 117.044708 0.158 118.065117 0.205 120.04438 3.623 122.015015 0.154 123.022881 0.145 124.030724 0.1 125.038513 0.131 126.046333 0.625 127.054024 0.08 128.062057 0.1 129.039078 0.141 129.044693 20.062 129.046997 0.087 129.050034 0.163 130.039963 5.184 130.052536 0.088 132.044373 4.873 137.038544 0.103 139.054337 0.108 140.049423 0.247 145.039612 0.427 145.064789 0.146 147.055283 1.653 149.700089 0.062 149.713348 0.171 149.716248 0.314 149.718613 0.138 149.722687 0.06 149.725723 0.101 150.046356 0.059 151.054092 0.111 152.062027 2.177 153.069839 3.327 154.065063 0.248 155.060318 0.176 163.054276 0.308 164.049438 0.236 165.069946 0.392 168.068497 0.064 169.06488 0.798 170.06012 0.074 170.071274 0.128 173.516281 0.123 173.522461 0.175 173.524826 0.2 177.057358 0.259 178.065231 0.377 179.060471 0.148 179.073074 0.559 180.080856 4.397 181.076141 0.101 188.049454 0.106 189.057266 0.135 190.065201 0.904 192.068283 0.407 205.076233 2.501 206.084106 0.995 207.045776 0.391 207.067337 0.06 207.070435 0.099 207.073685 0.173 207.07692 0.25 207.080246 0.735 207.082581 0.49 207.091812 100.0 207.101028 0.59 207.103317 0.695 207.106659 0.281 207.109818 0.109 207.113174 0.115 207.116135 0.059 207.126389 0.068 207.138367 0.395 208.09523 0.087 223.086792 0.361 234.078537 0.13 234.102844 5.359 235.031219 0.234 235.072891 0.194 235.075958 0.156 235.08168 0.411 235.086823 44.970001 235.098068 0.177 235.100815 0.266 235.130142 0.127 235.143082 0.321 252.113403 18.708 260.081879 0.239 278.092804 1.033 389.141418 1.186 END IONS BEGIN IONS TITLE=CCMSLIB00010144594 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144594 SCANS=14870 51.771435 0.208 58.773136 0.193 104.049561 0.849 112.055885 0.321 129.0448 2.207 132.044479 4.152 149.715622 0.309 173.516281 0.2 173.523209 0.294 173.52684 0.294 180.081177 0.263 190.065552 0.21 205.076965 0.401 206.084549 0.391 207.045776 0.638 207.091919 100.0 207.138367 0.645 223.086823 0.443 234.078537 0.213 234.102905 3.669 235.031219 0.382 235.086807 73.363998 235.130142 0.207 235.143082 0.523 252.113403 30.52 260.081879 0.39 278.092804 1.685 389.141418 1.935 END IONS BEGIN IONS TITLE=CCMSLIB00010144595 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144595 SCANS=14871 51.771435 0.208 104.049561 0.849 112.055885 0.321 129.0448 2.207 132.044479 4.152 173.516205 0.182 173.523209 0.294 180.081177 0.263 190.065552 0.21 205.076965 0.401 206.084549 0.391 207.045776 0.638 207.091919 100.0 207.138367 0.645 223.086823 0.443 234.078537 0.213 234.103043 2.934 235.086975 6.92 260.081848 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010144596 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144596 SCANS=14872 173.52684 0.505 207.092163 1.917 234.102966 4.131 235.031174 0.654 235.086914 100.0 235.130142 0.355 235.142899 0.644 252.113434 52.335999 260.081909 0.375 278.092773 2.89 389.141602 3.319 END IONS BEGIN IONS TITLE=CCMSLIB00010144597 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144597 SCANS=14873 58.773136 0.263 149.715622 0.421 173.516357 0.272 207.091904 2.746 234.102768 5.001 235.031281 0.511 235.086685 100.0 235.143204 0.713 252.113297 18.181 260.081909 0.532 278.092865 1.805 389.140167 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00010144598 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144598 SCANS=14874 51.771435 0.208 104.049561 0.849 112.055885 0.321 129.0448 2.207 132.04451 4.152 173.523209 0.294 180.081177 0.263 190.065552 0.21 205.076965 0.401 206.084549 0.391 207.045776 0.638 207.091919 100.0 207.138367 0.645 223.086823 0.443 234.078537 0.213 234.103043 2.934 235.086975 6.92 260.081848 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010144599 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144599 SCANS=14875 173.527115 0.505 207.092163 1.917 234.102966 4.131 235.031174 0.654 235.086914 100.0 235.130142 0.355 235.142899 0.644 252.113434 52.335999 260.081909 0.375 278.092773 2.89 389.141602 3.319 END IONS BEGIN IONS TITLE=CCMSLIB00010144600 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 racemate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144600 SCANS=14876 58.773136 0.263 173.516357 0.272 207.091904 2.746 234.102768 5.001 235.031281 0.511 235.086685 100.0 235.143204 0.713 252.113297 18.181 260.081909 0.532 278.092865 1.805 389.140167 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00010144601 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144601 SCANS=14877 41.038662 0.146 42.033894 1.698 43.029171 0.087 43.041721 0.086 44.049541 0.469 44.979412 0.284 46.065208 0.46 50.015141 1.439 51.022949 26.743 52.018272 0.063 52.03075 0.309 53.002289 0.059 53.038612 3.346 54.03384 0.329 54.579918 0.117 55.017876 0.119 55.04166 0.239 56.0495 3.005 57.987198 0.102 58.065151 0.73 62.015011 0.086 63.022907 0.804 64.01815 10.928 64.030769 0.065 65.038551 4.433 66.033813 0.076 67.029091 0.055 67.041626 0.429 67.054222 1.725 68.049454 0.303 68.979324 0.136 69.974586 0.113 69.987206 0.064 70.065109 0.384 70.994987 0.119 71.072929 1.247 72.983887 0.073 74.015053 0.298 75.022896 1.139 76.018135 0.174 76.030716 0.737 77.034386 0.066 77.038536 51.776001 77.040665 0.888 77.043373 0.107 78.033791 0.36 78.046356 5.479 78.048409 0.077 79.029068 0.121 79.041687 0.11 79.054199 3.897 80.049446 0.808 80.979317 0.152 81.03347 0.198 81.044701 0.116 81.057297 0.076 81.069847 0.499 81.987144 0.078 82.065109 1.283 82.982368 0.2 82.994972 0.167 84.002892 0.096 85.982033 0.091 86.014977 0.083 87.022873 0.449 88.030701 0.075 89.038506 1.246 90.03389 0.088 90.046341 1.432 91.050766 0.077 91.054192 28.452999 91.056839 0.369 91.060387 0.115 92.036873 0.241 92.049477 4.053 92.057564 0.059 92.061989 0.155 93.044754 0.205 93.057312 1.331 93.069893 0.315 94.052589 0.06 94.06514 11.973 94.06852 0.113 94.994957 0.36 95.043427 0.066 95.045471 0.172 95.04911 42.646 95.051949 0.615 95.05481 0.094 95.060379 0.137 95.990173 0.116 96.044395 0.151 96.05558 1.703 97.010643 0.267 97.053238 0.087 98.005875 1.202 98.015053 0.256 98.99955 0.057 99.022858 0.15 101.038567 0.181 102.046394 3.88 103.046562 0.065 103.049828 0.387 103.054199 78.32 103.057663 0.778 103.060097 0.328 103.062874 0.073 103.070267 0.174 104.049461 0.169 104.057755 0.081 104.062004 8.623 104.065651 0.083 105.044701 7.282 105.069855 14.388 105.073395 0.146 106.065109 0.446 106.07766 0.204 107.060318 0.193 107.072975 0.096 107.085609 0.059 107.990204 1.527 108.080765 0.24 108.998055 1.925 109.007225 0.167 109.07605 1.948 110.005905 0.399 110.015053 0.127 110.060036 1.688 111.000069 0.131 111.013916 0.06 111.022865 0.362 113.015289 0.118 113.038528 0.208 115.054184 3.339 116.049431 0.223 116.062019 0.823 117.044754 0.075 117.057228 7.148 117.06134 0.089 117.069885 0.401 118.052544 0.44 118.065079 3.124 118.06765 0.058 119.048988 0.24 119.060425 5.918 119.062492 0.079 119.085541 0.082 120.044426 0.115 120.055603 1.427 120.068192 0.404 120.080894 12.277 121.010727 0.062 121.039757 0.058 121.064796 0.589 121.084412 0.208 122.005859 4.941 122.008629 0.061 122.014999 0.163 122.536522 0.12 123.001114 0.558 123.013748 0.419 123.022835 0.13 124.008942 1.27 124.021561 5.358 124.023682 0.08 124.086845 0.244 125.016777 2.297 126.046364 0.182 127.041679 0.09 128.049515 2.279 129.010208 0.118 129.045303 0.395 130.039932 0.15 130.062271 0.064 130.065094 3.263 131.047928 0.056 131.060379 0.301 131.072952 0.758 131.999405 0.102 132.074631 0.058 132.08075 18.362 132.083115 0.195 132.085754 0.153 133.007202 0.1 133.07637 0.235 133.082321 0.184 133.088562 40.860001 133.090927 0.594 133.094009 0.393 133.097961 0.113 134.005936 0.268 134.014984 0.195 134.038757 0.144 134.07132 0.743 134.096695 0.147 135.001144 1.469 135.022919 0.168 135.055313 0.059 136.021591 0.189 136.050507 0.107 136.087006 1.382 137.016602 0.91 137.038559 0.177 139.005753 0.083 139.024506 0.601 139.030899 90.264 139.035873 0.632 139.040298 0.611 139.054214 0.349 139.055893 0.353 139.062912 0.115 140.034241 0.223 140.0495 0.219 142.052628 0.104 142.552078 4.578 142.564896 0.133 143.053528 0.467 143.060349 0.085 144.055603 0.074 144.080826 0.989 145.063522 0.103 145.076065 0.07 146.014923 0.125 146.06012 0.785 146.096497 1.125 147.104294 0.644 148.008987 0.137 148.021576 0.154 148.086563 0.53 148.089935 0.286 148.09877 0.074 148.101166 0.087 148.105042 0.621 148.112061 100.0 148.114487 0.627 148.118561 0.79 148.121078 0.255 148.124786 0.08 148.128723 0.087 148.13974 0.307 148.14769 0.117 149.010376 0.233 149.016815 43.837002 149.023911 0.358 149.028137 0.082 149.038574 0.155 149.082184 0.085 149.115448 0.229 149.702805 0.108 149.708755 0.163 149.713928 0.202 149.716217 0.342 149.720413 0.209 149.7267 0.134 149.732468 0.08 150.012039 0.165 150.024643 4.144 150.046417 0.815 151.020081 0.063 151.032471 2.317 151.054337 0.159 152.049393 0.069 152.062042 0.725 153.011749 0.126 153.05722 0.076 154.065155 0.462 155.06041 0.136 155.072891 0.199 155.085785 0.139 156.068344 0.136 158.07103 0.061 159.066528 0.127 159.079254 0.073 160.0215 0.08 160.087067 3.281 161.016846 0.207 161.038834 0.103 161.082336 0.618 163.032272 0.072 163.054398 0.539 163.086746 7.684 164.027756 0.344 164.04039 0.352 164.049744 0.159 164.062332 0.224 165.035614 1.456 165.048218 0.336 165.070145 2.181 165.138794 1.135 166.043457 17.087 166.051743 0.128 166.06543 0.081 167.027496 0.094 167.085754 0.622 169.064896 0.198 169.076233 0.103 170.08403 0.06 171.026443 0.103 171.078979 0.068 172.02153 0.123 172.08699 0.224 173.016953 0.104 173.029572 0.341 173.516296 0.153 173.521469 0.094 173.523697 0.243 173.526291 0.176 173.529968 0.182 174.024765 0.225 174.046875 0.216 175.020065 0.076 175.0327 0.633 175.054565 0.089 176.027893 1.964 176.040359 0.077 176.062271 0.521 177.035736 0.084 177.048309 0.152 177.057541 0.125 177.070206 0.119 178.043564 0.543 178.078064 0.062 179.060577 0.185 181.076248 0.229 182.014542 0.099 182.071533 0.057 182.084045 0.214 183.079819 0.242 184.07431 0.082 184.087082 0.093 185.038773 0.248 186.037247 0.12 186.046768 0.237 187.032562 0.206 187.045151 0.082 187.054428 0.945 188.027802 0.101 188.040451 0.337 188.049484 0.061 188.053116 0.146 188.06221 0.43 189.035797 0.06 189.048309 0.302 189.057465 0.102 189.070068 3.315 190.031128 0.14 190.043411 1.049 190.065338 0.777 190.077911 0.594 191.038757 10.673 191.060928 0.062 191.07312 0.703 191.078049 0.183 191.085693 2.191 191.118011 28.673 191.128021 0.091 192.068344 0.102 192.080978 0.674 192.093506 0.087 193.064682 0.09 193.088715 0.33 194.09668 0.171 195.06665 0.055 195.091873 0.092 196.021698 0.218 197.0168 0.088 197.029633 0.077 197.095078 0.094 198.024765 0.245 198.037476 0.149 198.04657 0.222 199.0327 0.262 199.045258 0.098 199.054535 0.242 199.085052 0.063 200.027832 0.114 200.040451 0.279 200.062286 1.367 200.093094 0.849 201.035721 0.08 201.048553 0.383 201.057495 0.309 201.070129 0.268 202.031219 0.084 202.043488 0.417 203.038803 0.864 203.051208 0.538 204.046494 0.367 204.059296 0.108 205.054504 0.186 205.088989 0.114 206.084198 0.074 207.079575 0.096 208.087158 0.095 208.112762 0.299 208.144775 1.019 209.082428 0.149 210.090347 0.317 211.032761 0.098 211.085342 0.299 212.028076 0.099 212.040573 0.123 212.053085 0.058 212.093033 0.068 213.035706 0.179 213.04837 0.401 214.04364 0.132 214.05632 1.028 215.03894 0.285 215.064026 0.32 216.059128 0.477 217.054428 1.454 217.089417 0.138 218.096863 1.066 219.10466 0.953 221.107727 0.51 222.102875 0.162 222.115234 0.144 223.032761 0.099 223.11087 0.082 223.591919 8.583 224.040741 0.449 224.093246 1.39 225.036041 0.113 226.043732 0.635 227.038818 0.991 227.051559 0.165 227.064011 0.146 228.033936 0.076 228.046799 0.277 228.059204 0.163 229.041824 0.213 229.054764 0.63 229.066956 0.1 229.079865 2.811 230.062302 0.163 230.074936 0.177 231.069992 0.115 235.123764 0.173 236.107651 0.313 237.048523 0.198 237.091476 0.523 238.05629 0.219 239.051575 0.164 239.064011 0.495 239.070602 4.143 240.059372 1.402 240.124496 0.108 241.054611 0.228 241.067429 0.351 242.049942 0.132 242.062225 0.137 242.075073 0.175 243.057877 0.069 243.070297 1.189 244.050415 0.146 244.05336 0.113 244.065216 23.937 244.076996 0.104 244.079407 0.183 244.090042 0.149 245.085495 0.244 246.092056 0.722 246.09671 0.454 246.120682 15.725 246.622025 2.672 250.043594 0.058 250.109207 0.08 251.038971 0.161 251.116821 0.151 252.046829 0.201 253.054337 0.065 254.049866 0.286 254.075256 0.615 254.117722 0.19 255.057724 0.079 255.070007 0.118 255.082718 0.145 256.091003 0.29 257.085815 1.318 264.102203 3.302 265.054871 0.071 266.105682 1.164 267.070282 2.871 268.065613 0.3 269.073395 1.497 271.076202 0.076 272.096619 5.498 281.128845 3.223 282.081451 0.17 282.112762 0.378 284.023529 0.227 284.078522 0.093 284.096863 36.292 284.156311 0.15 284.170807 0.267 285.099091 0.224 286.112549 0.12 292.097443 1.721 301.123444 14.067 309.123718 5.166 327.102631 3.264 344.129608 0.13 353.113281 0.957 446.175934 1.77 447.150299 0.164 491.142365 0.241 491.233337 4.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144602 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144602 SCANS=14878 46.065228 0.885 51.023132 0.551 53.038704 0.42 54.579918 0.225 58.065189 0.241 65.038635 0.37 67.054359 0.296 77.038727 0.891 79.054108 0.497 80.049622 0.255 81.069801 0.396 82.065125 0.482 91.054314 3.162 91.060387 0.221 92.049515 1.025 93.069893 0.606 94.065193 8.826 95.049217 4.056 102.046669 0.405 103.054291 45.626999 103.070267 0.334 104.06218 1.18 105.044792 0.862 105.069931 5.582 109.076088 1.509 110.060081 0.49 118.065079 0.34 119.060524 4.727 120.055504 0.795 120.080902 23.593 121.064774 0.326 121.084412 0.399 122.536522 0.23 124.021706 3.458 129.046539 0.461 131.07341 0.241 132.080933 1.508 133.08873 17.882 134.038757 0.276 134.071411 0.544 134.096695 0.283 136.087082 0.926 139.03093 100.0 139.041 1.174 139.05632 0.678 139.062912 0.221 140.034286 0.428 142.552078 8.798 142.564896 0.255 143.053528 0.897 144.08078 0.233 146.060135 0.401 146.09671 0.41 147.10466 0.242 148.085098 0.446 148.089935 0.549 148.112198 84.760002 148.13974 0.59 148.14769 0.225 149.016983 14.948 149.115417 0.308 149.708817 0.272 150.025131 0.461 151.032608 1.376 152.061722 0.354 155.085785 0.267 160.087204 2.577 161.082474 0.503 163.086746 14.767 165.035797 0.963 165.070145 4.19 165.138794 2.182 166.04364 15.348 167.085754 1.196 173.516296 0.293 173.529968 0.35 173.531647 0.327 175.032898 0.457 176.028091 0.927 178.043793 0.551 183.081207 0.237 189.049286 0.22 190.044113 0.245 191.038879 8.628 191.078049 0.351 191.085739 0.823 191.118027 55.098999 201.049301 0.222 202.043442 0.295 203.038895 1.067 204.046066 0.234 205.054703 0.308 205.088989 0.22 208.112762 0.575 208.144775 1.958 214.056427 0.571 215.039505 0.294 216.058716 0.238 217.054352 0.233 217.089417 0.265 218.096863 2.048 219.104645 1.832 221.107727 0.979 222.115234 0.278 223.591919 16.493999 224.041046 0.233 224.093246 2.672 226.043839 0.351 229.055374 0.242 229.080078 3.776 235.123764 0.333 236.107651 0.601 237.091476 1.005 239.070602 7.961 240.059647 0.936 241.068146 0.281 243.07048 1.133 244.065582 6.742 246.092056 1.388 246.09671 0.872 246.120682 30.218 246.622025 5.135 254.075958 0.473 254.117722 0.365 256.0914 0.558 257.085815 1.535 264.102203 6.346 266.105682 2.237 267.070343 3.193 269.073486 1.6 272.097076 3.852 281.128845 6.193 282.081573 0.225 282.112762 0.727 284.023529 0.436 284.096863 69.740997 284.156311 0.287 284.170807 0.512 285.099091 0.431 286.112549 0.231 292.097443 3.307 301.123444 27.031 309.123718 9.927 327.102631 6.272 344.129608 0.25 353.113281 1.84 446.175934 3.402 447.150299 0.316 491.142365 0.463 491.233337 9.585 END IONS BEGIN IONS TITLE=CCMSLIB00010144603 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144603 SCANS=14879 46.065277 0.552 51.023132 0.649 53.038704 0.495 58.065189 0.284 65.038635 0.436 67.054359 0.349 77.038727 1.051 79.054108 0.587 80.049622 0.301 81.069801 0.467 82.065125 0.569 91.054314 3.73 91.060387 0.261 92.049515 1.209 93.069893 0.715 94.065193 10.413 95.049217 4.786 102.046669 0.478 103.054291 53.831001 103.070267 0.394 104.06218 1.393 105.044792 1.016 105.069931 6.586 109.076088 1.781 110.060081 0.578 118.065079 0.401 119.060524 5.577 120.055504 0.937 120.080894 27.834999 121.064774 0.385 121.084373 0.471 122.536522 0.272 124.021706 4.08 129.046539 0.544 131.07341 0.284 132.080933 1.779 133.088745 21.097 134.038757 0.325 134.071411 0.641 134.096695 0.333 136.087082 1.093 139.031052 57.424 142.552063 10.38 142.564896 0.301 143.053543 1.059 144.08078 0.275 146.060135 0.473 146.09671 0.484 147.10466 0.285 148.085098 0.526 148.089935 0.648 148.112228 100.0 148.139771 0.696 148.14769 0.266 149.016983 17.636 149.115417 0.363 150.025131 0.543 151.032608 1.623 152.061722 0.417 155.085785 0.315 160.087204 3.041 161.082474 0.594 163.086838 3.773 165.035797 1.136 165.070145 4.944 166.04364 18.108 167.085754 1.411 173.531647 0.386 175.032898 0.539 176.028091 1.094 178.043793 0.65 183.081207 0.279 189.049286 0.26 190.044113 0.289 191.038879 10.179 191.085739 0.971 191.118118 2.285 201.049301 0.261 202.043442 0.348 203.038895 1.259 204.046066 0.277 205.054703 0.363 205.088989 0.259 208.112762 0.678 214.056427 0.674 215.039505 0.347 216.058716 0.28 217.054352 0.275 217.089417 0.313 218.096909 2.417 219.104645 2.161 221.107727 1.156 222.115234 0.327 224.041046 0.275 226.043839 0.414 229.055374 0.285 229.080078 4.455 235.123703 0.37 236.107635 0.709 237.091476 1.186 239.070587 9.392 240.059647 1.104 241.068146 0.331 243.07048 1.337 244.065582 7.954 246.091858 0.691 254.075958 0.558 254.117722 0.431 256.0914 0.659 257.085815 1.811 264.102234 6.416 266.105682 2.639 267.070343 3.767 269.073486 1.888 272.097046 4.544 281.128662 0.274 282.081573 0.265 284.023651 0.346 284.096985 47.907001 285.09848 0.357 301.123566 0.394 327.102692 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010144604 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144604 SCANS=14880 46.065243 0.885 103.054321 3.703 120.08091 7.476 121.084473 0.26 133.088501 0.371 139.030991 100.0 139.056641 0.672 140.034576 0.419 142.552124 2.996 143.053482 0.234 148.112183 42.660999 148.139664 0.305 163.086746 14.767 165.13884 1.861 173.516296 0.293 173.530533 0.347 191.078049 0.351 191.118057 55.098999 208.144958 1.565 218.096786 1.127 223.591949 16.493999 224.093246 2.672 235.123825 0.333 236.107681 0.251 239.070633 5.167 244.065613 1.931 246.092133 1.388 246.120804 6.516 246.622147 0.939 264.102203 6.346 266.105591 0.4 272.097046 3.091 281.128815 6.193 282.113037 0.546 284.023468 0.436 284.096802 69.740997 284.156311 0.287 284.170807 0.512 285.099518 0.431 286.112549 0.231 292.097382 3.307 301.123474 19.611 309.123749 3.377 327.1026 6.272 344.129608 0.25 353.113373 0.368 446.175598 1.459 491.232941 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010144605 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144605 SCANS=14881 46.065144 0.529 54.579918 0.25 103.054367 0.934 120.080879 1.173 139.030823 100.0 139.041 1.302 139.056 0.752 139.062912 0.245 140.033997 0.475 142.552094 0.715 148.112091 11.531 149.708817 0.302 163.086655 4.52 165.138748 2.418 173.529404 0.388 191.117966 40.856998 208.144623 2.171 218.096786 0.366 223.591873 9.318 224.093262 1.458 239.070602 4.707 246.09671 0.966 246.120651 33.493 246.622009 5.691 264.102081 2.565 272.097321 0.919 281.128876 5.4 282.112579 0.806 284.096832 27.434999 292.097504 3.17 301.123444 29.961 309.123718 11.003 327.1026 3.905 353.113251 2.039 446.176056 3.771 447.150299 0.35 491.142365 0.513 491.233368 10.624 END IONS BEGIN IONS TITLE=CCMSLIB00010144606 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144606 SCANS=14882 46.065277 0.552 51.023132 0.649 53.038704 0.495 58.065189 0.284 65.038635 0.436 67.054359 0.349 77.038727 1.051 79.054108 0.587 80.049622 0.301 81.069801 0.467 82.065125 0.569 91.054314 3.73 91.060387 0.261 92.049515 1.209 93.069893 0.715 94.065201 10.413 95.049217 4.786 102.046669 0.478 103.054306 53.831001 103.070267 0.394 104.06218 1.393 105.044792 1.016 105.069962 6.586 109.076088 1.781 110.060081 0.578 118.065079 0.401 119.060524 5.577 120.055504 0.937 120.08091 27.834999 121.064774 0.385 121.084373 0.471 122.536522 0.272 124.021706 4.08 129.046539 0.544 131.07341 0.284 132.080933 1.779 133.08876 21.097 134.038757 0.325 134.071411 0.641 134.096695 0.333 136.087082 1.093 139.031067 57.424 142.552063 10.38 142.564896 0.301 143.053543 1.059 144.08078 0.275 146.060135 0.473 146.09671 0.484 147.10466 0.285 148.085098 0.526 148.089935 0.648 148.112244 100.0 148.139771 0.696 148.14769 0.266 149.016998 17.636 149.115417 0.363 150.025131 0.543 151.032608 1.623 152.061722 0.417 155.085785 0.315 160.087204 3.041 161.082474 0.594 163.086838 3.773 165.035797 1.136 165.07019 4.944 166.043655 18.108 167.085754 1.411 173.532623 0.362 175.032898 0.539 176.028091 1.094 178.043793 0.65 183.081207 0.279 189.049286 0.26 190.044113 0.289 191.038879 10.179 191.085739 0.971 191.118118 2.285 201.049301 0.261 202.043442 0.348 203.038895 1.259 204.046066 0.277 205.054703 0.363 205.088989 0.259 208.112762 0.678 214.056427 0.674 215.039505 0.347 216.058716 0.28 217.054352 0.275 217.089417 0.313 218.096909 2.417 219.104645 2.161 221.107727 1.156 222.115234 0.327 224.041046 0.275 226.043839 0.414 229.055374 0.285 229.080063 4.455 235.123703 0.37 236.107635 0.709 237.091476 1.186 239.070587 9.392 240.059647 1.104 241.068146 0.331 243.07048 1.337 244.065582 7.954 246.091858 0.691 254.075958 0.558 254.117722 0.431 256.0914 0.659 257.085815 1.811 264.102234 6.416 266.105682 2.639 267.070343 3.767 269.073486 1.888 272.097046 4.544 281.128662 0.274 282.081573 0.265 284.023651 0.346 284.096954 47.907001 285.09848 0.357 301.123566 0.394 327.102692 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010144607 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144607 SCANS=14883 46.065243 0.885 103.054321 3.703 120.08091 7.476 121.084473 0.26 133.088501 0.371 139.031006 100.0 139.056641 0.672 140.034576 0.419 142.552124 2.996 143.053482 0.234 148.112213 42.660999 148.139664 0.305 163.086777 14.767 165.13884 1.861 173.530533 0.347 191.078049 0.351 191.118088 55.098999 208.144958 1.565 218.096786 1.127 223.591949 16.493999 224.093246 2.672 235.123825 0.333 236.107681 0.251 239.070724 5.167 244.065613 1.931 246.092133 1.388 246.120804 6.516 246.622147 0.939 264.102203 6.346 266.105591 0.4 272.097046 3.091 281.128876 6.193 282.113037 0.546 284.023468 0.436 284.096802 69.740997 284.156311 0.287 284.170807 0.512 285.099518 0.431 286.112549 0.231 292.097473 3.307 301.123444 19.611 309.123779 3.377 327.102661 6.272 344.129608 0.25 353.113373 0.368 446.175598 1.459 491.232941 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010144608 PEPMASS=491.234 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=MCE-DRUG NAME=PF-3758309 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(scc2)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 INCHIAUX=AYCPARAPKDAOEN-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144608 SCANS=14884 46.065144 0.529 54.579918 0.25 103.054367 0.934 120.080879 1.173 139.030823 100.0 139.041 1.302 139.056 0.752 139.062912 0.245 140.033997 0.475 142.552094 0.715 148.112091 11.531 149.708817 0.302 163.086655 4.52 165.138748 2.418 173.529404 0.388 191.117966 40.856998 208.144623 2.171 218.096786 0.366 223.591873 9.318 224.093262 1.458 239.070633 4.707 246.09671 0.966 246.120651 33.493 246.622009 5.691 264.102081 2.565 272.097321 0.919 281.128876 5.4 282.112579 0.806 284.096802 27.434999 292.097443 3.17 301.123413 29.961 309.123718 11.003 327.1026 3.905 353.113251 2.039 446.176056 3.771 447.150299 0.35 491.142365 0.513 491.233215 10.624 END IONS BEGIN IONS TITLE=CCMSLIB00010144609 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144609 SCANS=14885 41.038654 0.264 42.033894 3.346 43.017906 0.671 43.054264 0.075 53.030056 0.151 53.038601 0.22 54.033875 0.432 55.017799 0.209 55.041668 2.802 55.054207 8.126 56.0131 5.087 56.049484 0.192 57.013454 0.127 57.057415 0.056 58.065174 0.075 63.022896 0.125 68.049461 0.547 69.033447 0.068 70.055 0.056 70.059082 0.055 70.062126 0.369 70.065048 100.0 70.068153 0.913 70.069366 0.188 70.071724 0.58 70.073845 0.221 71.072929 0.742 72.080688 1.848 83.029099 0.297 83.04911 0.403 88.055634 1.385 97.075897 0.465 98.059967 11.949 98.063782 0.1 98.066917 0.149 109.044701 0.766 113.050987 0.092 114.091301 4.968 115.066795 0.062 125.070969 0.219 149.712936 0.082 149.715775 0.203 149.718491 0.098 154.108047 0.125 154.122665 4.697 154.137451 0.122 155.061554 0.131 155.097778 0.071 172.088547 0.144 173.522034 0.143 173.52565 0.156 173.528122 0.144 173.530273 0.111 183.149261 0.129 185.108627 2.835 212.071793 0.271 212.081772 0.208 212.100754 0.092 212.104111 0.224 212.107422 0.447 212.110321 0.341 212.113251 0.057 212.119583 70.307999 212.12912 0.304 212.131485 0.453 212.135132 0.103 212.157776 0.228 212.167084 0.31 254.130783 0.184 262.103699 0.126 325.170624 0.151 325.203522 6.079 END IONS BEGIN IONS TITLE=CCMSLIB00010144610 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144610 SCANS=14886 42.033718 0.716 55.017647 0.421 55.041443 0.469 55.054031 8.669 56.012859 0.575 70.060745 0.251 70.064865 63.346001 70.069267 1.611 70.071724 1.367 70.073845 0.522 72.080528 0.931 88.055428 1.248 97.075638 0.516 98.05986 27.143999 98.066917 0.352 109.044571 0.918 114.091286 4.332 154.108047 0.295 154.122665 11.076 154.137451 0.287 172.088547 0.341 173.52153 0.336 173.528122 0.339 173.530273 0.262 183.149261 0.305 185.108643 1.578 212.071793 0.64 212.081772 0.491 212.119644 100.0 212.157776 0.537 212.167084 0.731 254.130783 0.434 262.103699 0.298 325.170624 0.356 325.203522 14.335 END IONS BEGIN IONS TITLE=CCMSLIB00010144611 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144611 SCANS=14887 42.033718 1.13 55.017647 0.665 55.041443 0.74 55.054016 13.686 56.012859 0.908 70.064835 100.0 70.069267 2.544 70.071724 2.157 70.073845 0.824 72.080498 1.47 88.055428 1.971 97.075638 0.815 98.059723 42.851002 98.066917 0.556 109.044724 1.449 114.091049 3.826 154.122421 0.691 173.528885 0.46 185.108566 2.492 212.119705 15.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144612 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144612 SCANS=14888 55.054298 0.407 70.060745 0.251 70.06517 6.056 72.080627 0.276 98.060066 14.677 109.04435 0.633 114.091377 4.332 154.122711 10.245 154.137314 0.252 172.088425 0.25 173.52153 0.336 173.530273 0.262 183.149261 0.305 185.10881 0.688 212.072006 0.629 212.081772 0.491 212.11969 100.0 212.157776 0.537 212.167526 0.731 262.103699 0.298 325.203735 1.25 END IONS BEGIN IONS TITLE=CCMSLIB00010144613 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144613 SCANS=14889 70.06546 0.618 98.060013 3.708 114.091339 3.777 154.108047 0.307 154.122635 11.545 154.137573 0.299 172.088638 0.355 173.527466 0.353 212.071579 0.667 212.119598 100.0 212.166641 0.742 254.130783 0.452 325.170624 0.371 325.203491 14.943 END IONS BEGIN IONS TITLE=CCMSLIB00010144614 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144614 SCANS=14890 42.033718 1.13 55.017647 0.665 55.041443 0.74 55.054008 13.686 56.012859 0.908 70.064827 100.0 70.069267 2.544 70.071724 2.157 70.073845 0.824 72.080498 1.47 88.055428 1.971 97.075638 0.815 98.059715 42.851002 98.066917 0.556 114.091049 3.826 154.122421 0.691 173.528885 0.46 185.108566 2.492 212.11969 15.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144615 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144615 SCANS=14891 55.054298 0.407 70.060745 0.251 70.065178 6.056 72.080627 0.276 98.060081 14.677 114.091408 4.332 154.122742 10.245 154.137314 0.252 172.088425 0.25 173.530273 0.262 183.149261 0.305 185.10881 0.688 212.072006 0.629 212.081772 0.491 212.11969 100.0 212.157776 0.537 212.167526 0.731 325.203735 1.25 END IONS BEGIN IONS TITLE=CCMSLIB00010144616 PEPMASS=325.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=DBPR-108 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1 INCHIAUX=VQKSCYBKUIDZEI-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144616 SCANS=14892 70.06546 0.618 98.060013 3.708 114.091339 3.777 154.108047 0.307 154.12262 11.545 154.137573 0.299 172.088638 0.355 173.527466 0.353 212.071579 0.667 212.119598 100.0 212.166641 0.742 254.130783 0.452 325.20343 14.943 END IONS BEGIN IONS TITLE=CCMSLIB00010144617 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144617 SCANS=14893 41.038666 0.492 41.459324 0.156 42.033855 0.227 44.049473 0.565 50.015152 0.456 51.004128 8.347 51.022972 3.876 52.52742 0.086 53.038605 0.3 54.033829 0.073 55.05415 0.603 56.049393 0.527 57.013523 9.3 59.029152 0.124 61.007278 0.15 62.015125 0.265 63.02293 4.389 65.019722 0.151 65.038521 0.563 67.054161 3.396 68.994606 1.261 69.069817 2.261 70.065033 0.113 71.029236 0.062 74.015083 0.079 75.004066 6.534 75.006531 0.077 76.030769 0.077 77.019714 5.075 77.038567 1.176 79.028969 0.25 80.049507 0.054 81.013489 4.308 82.064995 1.01 83.029144 1.066 83.072792 0.191 84.080643 1.384 86.01506 0.09 87.022903 0.293 89.019699 0.105 93.044617 0.075 94.021271 0.104 95.049141 4.221 96.036926 0.352 97.04483 0.395 99.004112 0.157 99.024048 0.136 99.035194 0.074 101.015816 0.115 101.019714 22.783001 101.023491 0.217 104.049408 0.065 105.044708 0.6 106.052437 0.067 107.029137 17.447001 107.03138 0.063 107.033432 0.167 107.060287 0.058 115.035416 0.293 116.030533 0.112 122.021072 0.057 125.019806 0.108 126.027473 0.074 127.026588 0.159 127.029854 0.231 127.03289 0.064 127.035309 100.0 127.037529 0.849 127.040695 0.825 127.044067 0.827 127.057381 0.501 127.06311 0.161 127.069496 0.119 128.030502 0.592 132.025574 0.074 132.055618 0.119 133.044815 0.279 133.063339 0.164 141.025864 0.068 141.051056 0.229 142.046265 0.993 144.036758 0.131 146.052689 0.057 149.032074 0.211 149.708435 0.084 149.713196 0.13 149.715286 0.275 149.718307 0.173 149.721191 0.11 149.725037 0.059 151.035416 0.057 153.038437 0.069 153.050995 0.604 154.046265 1.075 155.041428 0.173 156.036545 0.156 156.061951 0.419 164.043045 0.542 167.066574 0.067 168.062073 0.109 173.516922 0.124 173.523438 0.187 173.526062 0.154 175.047684 0.08 176.043137 1.633 181.082397 0.517 182.052567 0.125 182.077728 0.206 188.043137 0.081 192.037949 0.388 201.063339 0.06 202.058823 3.121 208.093445 1.844 210.093918 0.094 210.09729 0.254 210.09964 0.206 210.109085 38.638 210.118576 0.168 210.120834 0.286 215.066727 0.065 230.076736 0.068 230.090164 12.208 290.072113 0.242 373.144897 8.317 END IONS BEGIN IONS TITLE=CCMSLIB00010144618 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144618 SCANS=14894 41.038689 0.194 41.459324 0.257 42.033764 0.281 44.04945 0.93 55.054119 0.993 56.049393 0.868 67.054047 2.012 69.069695 0.567 70.064949 0.186 82.06498 1.664 83.072746 0.315 84.080643 2.279 101.019554 0.371 107.02906 0.366 127.035217 100.0 127.044121 1.363 127.057381 0.826 127.06311 0.265 127.069496 0.195 142.046219 0.279 144.036896 0.216 153.050568 0.279 154.04628 0.294 156.061951 0.69 164.042999 0.893 173.516922 0.204 173.523315 0.283 173.525833 0.253 176.043152 1.191 181.082306 0.446 182.077728 0.339 202.058945 2.026 208.093597 1.729 210.109146 29.514999 230.090347 7.168 290.072113 0.399 373.144897 13.698 END IONS BEGIN IONS TITLE=CCMSLIB00010144619 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144619 SCANS=14895 84.080513 6.831 127.03524 30.516001 173.523819 3.288 208.094009 5.793 210.109238 100.0 230.090393 13.545 373.146057 9.707 END IONS BEGIN IONS TITLE=CCMSLIB00010144620 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144620 SCANS=14896 41.038689 0.194 42.033764 0.281 44.049393 0.897 55.054058 0.993 56.049335 0.618 67.054001 2.012 69.069641 0.567 82.064903 1.322 83.072601 0.3 84.080521 0.811 101.019554 0.371 107.02906 0.366 127.035187 100.0 127.044243 1.363 127.057304 0.826 127.063004 0.265 127.069496 0.195 142.046219 0.279 144.036896 0.216 153.050568 0.279 154.04628 0.294 156.062012 0.227 164.042908 0.893 173.522873 0.283 173.526779 0.252 176.04306 1.191 181.082428 0.383 202.059021 2.026 208.09407 0.253 210.109253 4.646 230.090546 1.89 END IONS BEGIN IONS TITLE=CCMSLIB00010144621 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144621 SCANS=14897 41.459324 1.577 82.065048 3.882 84.080734 8.55 127.035538 13.018 173.524902 1.553 208.093521 10.612 210.109177 100.0 230.090424 13.98 290.072113 2.448 373.144806 84.051003 END IONS BEGIN IONS TITLE=CCMSLIB00010144622 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144622 SCANS=14898 44.049507 1.338 55.054211 0.992 56.049435 1.249 67.054131 1.543 69.069786 0.509 70.064949 0.267 82.065018 2.394 83.072884 0.453 84.080666 3.28 127.035263 100.0 127.043938 1.306 127.05751 0.705 127.063263 0.262 156.061935 0.993 164.043121 0.932 173.516922 0.293 176.043381 0.709 181.082199 0.642 182.077728 0.487 202.058823 1.671 208.093491 2.049 210.109085 42.473999 230.090256 10.315 373.145294 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010144623 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144623 SCANS=14899 41.038689 0.194 42.033764 0.281 44.049393 0.897 55.054058 0.993 56.049335 0.618 67.054024 2.012 69.069641 0.567 82.064903 1.322 83.072601 0.3 84.080521 0.811 101.019554 0.371 107.02906 0.366 127.035187 100.0 127.044182 1.363 127.057304 0.826 127.063004 0.265 127.069496 0.195 142.046219 0.279 144.036896 0.216 153.050568 0.279 154.04628 0.294 156.062012 0.227 164.042908 0.893 173.522873 0.283 176.04306 1.191 181.082428 0.383 202.059052 2.026 208.09407 0.253 210.109268 4.646 230.09053 1.89 END IONS BEGIN IONS TITLE=CCMSLIB00010144624 PEPMASS=373.145 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=MCE-DRUG NAME=JNJ-37822681 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144624 SCANS=14900 41.459324 1.577 82.065041 3.882 84.080742 8.55 127.035583 13.018 173.524902 1.553 208.093628 10.612 210.109253 100.0 230.090485 13.98 290.072113 2.448 373.14502 84.051003 END IONS BEGIN IONS TITLE=CCMSLIB00010144625 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144625 SCANS=14901 41.038666 0.685 42.03392 2.52 43.029163 0.813 43.52578 0.198 44.049599 0.224 45.044811 6.404 50.132534 0.877 50.135494 0.659 51.023003 0.956 52.018272 0.219 52.03083 0.689 53.038639 16.66 54.033882 2.351 55.054276 0.242 56.049538 2.97 57.03355 4.201 63.022869 0.182 65.038605 2.087 66.033859 4.6 67.041687 1.598 67.054245 0.314 68.049492 13.319 69.044754 0.453 69.057327 1.028 70.06514 32.356998 70.067345 0.327 70.069817 0.429 75.023003 0.186 76.018188 0.252 77.038597 0.246 78.033852 2.305 78.046432 0.36 79.029099 0.301 79.041664 0.867 79.05426 1.385 80.0495 9.13 81.044777 0.462 81.057327 0.288 82.052589 0.89 82.065163 1.191 83.060402 1.544 91.054283 0.244 92.049507 1.225 93.044724 0.709 93.069946 0.181 94.065147 0.498 95.049187 1.323 95.060417 5.209 96.044418 1.737 96.068237 0.555 97.076088 3.334 103.054245 0.806 104.036919 0.284 104.049492 1.838 105.044754 0.869 105.057335 1.088 106.052597 0.753 106.065178 1.213 107.060417 1.534 107.072998 0.13 108.05574 0.257 108.068237 0.311 109.063522 0.843 109.076103 0.276 110.060104 0.353 118.052643 0.211 118.065155 0.258 119.060417 5.503 120.068146 0.218 120.080818 0.872 121.076164 0.498 122.071365 14.256 123.079163 8.988 123.091591 1.101 124.077011 1.781 124.086998 54.681999 124.092354 0.447 125.071152 0.51 126.091393 8.315 129.044815 0.232 130.065262 1.013 131.047882 1.363 131.060455 4.157 131.073074 0.136 132.068268 8.773 133.063568 0.792 133.076126 1.337 134.071411 0.969 135.091812 0.75 136.087051 0.487 138.102646 0.267 142.052643 0.188 144.055725 0.302 145.076141 0.938 146.071365 10.963 146.083923 0.615 147.079498 0.706 147.091782 17.872 147.095337 0.176 148.087067 4.64 149.701172 0.279 149.704895 0.216 149.708069 0.362 149.710938 0.183 149.713745 0.521 149.716217 0.9 149.7202 0.399 149.725983 0.421 149.72937 0.18 150.102661 0.748 156.055679 0.476 157.07608 0.521 158.071365 1.128 159.079224 3.146 160.087097 0.699 161.082458 0.17 161.095032 0.756 162.087524 0.384 162.102783 7.646 164.082199 1.168 164.118484 4.099 169.06369 0.148 172.08725 0.701 173.095062 0.497 173.522568 0.697 173.524918 0.694 173.526382 0.591 173.531509 0.49 174.067886 0.484 174.091354 0.25 174.094955 0.744 174.102829 100.0 174.111664 0.79 174.114166 0.194 175.098099 0.36 176.105835 0.242 176.118759 0.273 178.097763 0.382 184.087128 0.178 186.102112 0.278 189.113647 0.247 190.121353 0.392 191.129349 39.797001 191.139374 0.281 192.113358 2.89 202.134369 1.504 203.118027 0.217 205.05899 0.829 218.129898 0.301 220.144897 3.177 229.145264 3.103 230.129349 0.292 247.096283 0.466 247.136398 0.203 247.140808 0.59 247.14357 0.585 247.15564 85.362 247.170807 0.506 355.169861 0.389 451.206299 41.205002 END IONS BEGIN IONS TITLE=CCMSLIB00010144626 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144626 SCANS=14902 45.044792 2.763 50.132534 1.028 50.135494 0.772 57.033569 1.91 66.03392 0.517 68.049477 15.603 69.057358 0.803 70.065132 36.444 70.069817 0.502 80.049568 0.983 83.060356 0.465 95.060425 5.0 97.076149 1.836 107.060387 1.797 119.060303 0.456 121.07653 0.466 122.071381 16.700001 123.079185 10.529 123.091255 1.29 124.077591 2.086 124.087013 59.542 125.071404 0.555 126.091393 9.741 132.068298 1.139 133.076233 0.76 134.071487 1.136 135.091873 0.662 136.087082 0.539 146.071426 10.343 147.080215 0.827 147.091873 20.937 148.087112 5.435 150.102661 0.688 157.075958 0.573 159.079361 0.866 160.087143 0.771 161.095093 0.885 162.087524 0.45 162.102844 8.957 164.082672 0.562 164.11853 4.802 172.087524 0.713 173.521957 0.817 173.525299 0.693 173.531509 0.574 174.067886 0.567 174.102905 84.450996 176.118851 0.32 178.09758 0.448 186.102112 0.325 190.121063 0.459 191.12941 36.793999 192.113373 2.265 202.13443 1.761 205.05899 0.971 218.129898 0.353 220.144913 3.722 229.145294 3.635 230.129349 0.342 247.096283 0.546 247.15567 100.0 355.169861 0.456 451.206299 48.271 END IONS BEGIN IONS TITLE=CCMSLIB00010144627 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144627 SCANS=14903 45.044777 3.271 57.033546 2.262 66.03392 0.613 68.049469 18.476 69.057358 0.951 70.065125 43.153 70.069817 0.595 80.049568 1.163 83.060356 0.55 95.060432 5.92 97.076149 2.174 107.060394 2.128 119.060303 0.54 121.07653 0.552 122.071388 19.775 123.079178 12.468 123.091202 1.527 124.078278 1.34 124.087044 49.049999 125.070953 0.657 126.091415 11.534 132.068298 1.349 133.076233 0.9 134.071564 1.345 135.091873 0.784 136.087082 0.639 146.071472 12.248 147.080307 0.98 147.091888 24.792 148.087158 6.436 150.102661 0.815 157.075958 0.679 159.079361 1.026 160.087143 0.912 161.095093 1.048 162.087524 0.533 162.10289 10.606 164.082672 0.665 164.118546 5.687 172.087524 0.844 173.521515 0.857 173.532242 0.527 174.067886 0.671 174.102966 100.0 178.097916 0.53 190.120941 0.544 191.129486 41.696999 192.113464 2.146 202.134415 2.086 205.059036 1.15 220.145004 2.663 229.145447 2.22 247.155975 15.616 END IONS BEGIN IONS TITLE=CCMSLIB00010144628 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144628 SCANS=14904 50.132534 1.966 50.135494 1.477 124.086861 5.712 173.522339 1.562 173.530945 1.097 174.102493 1.54 191.129303 1.574 247.155518 100.0 355.169861 0.871 451.206299 92.325996 END IONS BEGIN IONS TITLE=CCMSLIB00010144629 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144629 SCANS=14905 45.044838 1.024 57.033714 0.315 68.0495 12.566 70.065155 13.826 95.060379 1.115 97.076141 0.741 107.060371 0.936 122.071358 10.664 123.079216 3.135 123.091362 0.709 124.077217 2.086 124.087006 59.542 125.072105 0.358 126.091354 5.803 134.071289 0.413 146.071259 1.815 147.079987 0.332 147.091843 7.482 148.087067 3.874 162.102753 3.87 164.1185 2.494 173.525299 0.693 174.102844 67.501999 176.118851 0.32 178.097183 0.373 186.102112 0.325 190.121201 0.45 191.129349 36.793999 192.113312 2.265 202.13446 1.261 205.058914 0.713 218.129898 0.353 220.144852 3.722 229.145218 3.635 230.129349 0.342 247.096283 0.546 247.155701 100.0 451.206116 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010144630 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144630 SCANS=14906 45.044777 3.271 57.033546 2.262 66.03392 0.613 68.049477 18.476 69.057358 0.951 70.065132 43.153 70.068901 0.513 70.069817 0.595 80.049568 1.163 83.060356 0.55 95.060432 5.92 97.076149 2.174 107.060394 2.128 119.060303 0.54 121.07653 0.552 122.071388 19.775 123.079201 12.468 123.091202 1.527 124.078278 1.34 124.087051 49.049999 125.070953 0.657 126.091423 11.534 132.068298 1.349 133.076233 0.9 134.071564 1.345 135.091873 0.784 136.087082 0.639 146.071487 12.248 147.080307 0.98 147.091888 24.792 148.087158 6.436 150.102661 0.815 157.075958 0.679 159.079361 1.026 160.087143 0.912 161.095093 1.048 162.087524 0.533 162.10289 10.606 164.082672 0.665 164.118546 5.687 172.087524 0.844 173.532242 0.527 174.067886 0.671 174.102966 100.0 178.097916 0.53 190.120941 0.544 191.129486 41.696999 192.113464 2.146 202.134415 2.086 205.059036 1.15 220.145004 2.663 229.145447 2.22 247.156006 15.616 END IONS BEGIN IONS TITLE=CCMSLIB00010144631 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144631 SCANS=14907 50.132534 1.966 50.135494 1.477 124.086838 5.712 173.530945 1.097 174.102493 1.54 191.129303 1.574 247.155472 100.0 355.169861 0.871 451.206055 92.325996 END IONS BEGIN IONS TITLE=CCMSLIB00010144632 PEPMASS=451.206 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=MCE-DRUG NAME=Leniolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 INCHIAUX=MWKYMZXCGYXLPL-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144632 SCANS=14908 45.044838 1.024 57.033714 0.315 68.049507 12.566 70.065155 13.826 95.060379 1.115 97.076141 0.741 107.060371 0.936 122.071358 10.664 123.079216 3.135 123.091362 0.709 124.077217 2.086 124.087013 59.542 125.072105 0.358 126.091354 5.803 134.071289 0.413 146.071259 1.815 147.079987 0.332 147.091843 7.482 148.087067 3.874 162.102753 3.87 164.1185 2.494 173.525299 0.693 174.102844 67.501999 176.118851 0.32 178.097183 0.373 186.102112 0.325 190.121201 0.45 191.129349 36.793999 192.113312 2.265 202.13446 1.261 205.058914 0.713 218.129898 0.353 220.144852 3.722 229.145218 3.635 230.129349 0.342 247.096283 0.546 247.155685 100.0 451.206116 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010144633 PEPMASS=491.327 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=MCE-DRUG NAME=Edasalonexent [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=JQLBBYLGWHUHRW-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144633 SCANS=14909 41.017242 0.225 41.038651 0.311 42.033882 0.637 44.049549 15.429 53.002232 0.394 53.038601 1.713 54.033871 0.778 55.054306 1.711 56.049507 1.094 58.065147 0.235 61.076057 1.323 65.038582 47.096001 65.040604 0.422 67.054245 6.099 68.049454 0.703 68.994629 1.782 69.033501 0.265 69.05722 0.358 69.069878 1.159 70.065147 1.461 71.04911 1.63 71.060394 0.233 75.022934 0.491 77.038681 0.377 78.033897 0.241 79.054314 6.008 80.049438 0.433 81.069893 4.044 82.028786 0.477 82.065109 0.92 83.072929 0.516 84.080727 0.29 85.05233 1.276 86.060112 0.618 91.035339 0.484 91.047684 0.416 91.054245 8.283 92.049446 0.711 93.033493 5.245 93.069939 4.216 94.065079 0.383 95.049309 1.28 95.060371 6.114 95.085564 1.823 96.005508 0.282 96.04435 1.893 96.068123 0.244 96.080757 1.329 97.075928 0.381 97.088631 0.289 98.040009 0.221 98.060051 3.874 99.055328 5.463 102.033905 0.213 102.05481 0.678 105.069984 3.269 107.060265 0.288 107.085594 1.927 108.080681 0.385 110.06044 0.364 110.09639 0.43 111.044075 5.669 112.075691 0.526 115.054268 0.607 116.061981 0.227 117.070038 2.257 119.060287 0.287 119.085541 2.076 120.044434 1.878 120.05555 0.309 121.018311 0.442 121.023155 0.291 121.02845 65.471001 121.031311 0.734 121.033478 0.54 121.039619 6.458 121.063484 0.253 121.101097 0.844 122.071381 2.966 123.079124 1.668 124.075951 0.749 124.08699 0.969 124.112137 0.295 125.083603 0.656 126.016327 0.291 127.086479 2.097 128.061966 0.289 129.069992 1.581 130.040039 0.555 131.085602 2.73 132.068176 0.535 133.075958 0.291 133.101212 1.144 134.083817 0.369 135.116898 0.68 138.091873 0.832 141.069595 0.423 141.102234 0.75 142.124054 0.451 143.085815 0.943 145.101273 1.346 146.071243 1.683 147.0793 0.603 147.09169 2.262 147.116776 0.757 148.036743 0.267 149.132462 0.601 149.713638 0.371 149.716049 1.358 150.092133 0.411 152.107468 0.726 154.122681 0.296 155.085602 0.453 156.138382 3.601 157.101212 0.721 159.079498 0.46 159.117081 0.938 160.086975 0.611 161.095047 0.7 161.132538 0.773 163.054245 0.294 163.0867 8.039 164.031815 0.506 164.062347 0.874 164.070663 100.0 164.078766 0.551 164.081253 0.284 164.10498 0.358 164.107117 0.413 165.070023 2.585 166.047607 4.201 171.11702 0.806 173.132797 1.301 173.521683 0.867 173.524734 1.685 173.527054 0.826 174.102768 4.918 174.127884 16.955 175.14827 0.86 178.07782 0.339 178.122879 0.826 181.097336 13.341 181.13353 0.219 185.132843 0.659 187.147751 0.464 191.042786 0.346 192.137772 0.703 195.149445 0.433 199.111923 0.325 199.138596 0.247 199.144287 26.495001 209.164597 0.595 227.17955 0.54 232.169739 0.547 243.074295 2.156 260.100891 0.757 269.226837 1.138 287.111694 14.732 293.148102 0.417 293.186249 11.093 293.226044 0.719 311.236969 0.566 312.064667 0.492 353.295532 0.749 354.279053 7.805 371.305695 3.989 491.161316 2.095 491.323853 2.152 END IONS BEGIN IONS TITLE=CCMSLIB00010144634 PEPMASS=491.327 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=MCE-DRUG NAME=Edasalonexent [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=JQLBBYLGWHUHRW-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144634 SCANS=14910 44.049599 19.278999 55.054329 5.063 61.076057 3.915 65.038734 4.333 67.05426 18.049999 69.069878 3.43 70.065247 2.05 77.038681 1.117 79.054337 17.782 81.069901 11.969 82.06517 2.174 85.05233 3.778 86.060112 1.828 91.047684 1.23 91.054314 24.17 93.069939 12.477 95.049332 3.79 95.060486 4.757 95.085579 5.396 97.075928 1.128 98.060051 11.467 99.055397 8.247 102.05481 2.007 105.07 9.676 107.085609 5.703 110.06044 1.077 112.075691 1.556 115.054398 1.176 117.070076 6.682 119.085541 6.145 121.018311 1.308 121.028564 54.921001 121.101097 2.498 122.071548 5.334 123.079231 3.867 124.075951 2.217 124.08709 2.868 125.083603 1.942 127.086479 6.206 129.070053 4.678 131.085602 8.081 133.101212 3.386 135.116898 2.013 138.091873 2.462 141.069595 1.251 141.102234 2.219 142.124054 1.336 143.085815 2.792 145.101273 3.983 147.07962 1.285 147.091751 4.84 147.116776 2.241 149.132462 1.779 150.092133 1.218 152.107468 2.15 155.085602 1.342 156.138611 7.375 157.101288 2.133 159.079987 1.08 159.117081 2.778 161.09523 1.427 161.132538 2.289 163.086716 10.107 164.070694 100.0 164.10498 1.058 166.047821 6.094 171.11702 2.384 173.133072 2.243 173.521683 2.567 173.527557 2.445 174.102936 11.109 174.12793 46.626999 175.14827 2.545 178.122879 2.444 181.097336 39.485001 185.132843 1.952 187.147751 1.373 192.137772 2.08 195.149445 1.281 199.144531 38.952 209.164597 1.762 227.17955 1.599 232.169739 1.618 243.074432 4.32 260.101257 2.24 269.226837 3.368 287.111816 28.275999 293.148102 1.236 293.186218 32.833 293.225159 1.689 311.236969 1.676 312.064667 1.456 353.295532 2.216 354.279053 23.101 371.305695 11.808 491.161316 6.202 491.323853 6.369 END IONS BEGIN IONS TITLE=CCMSLIB00010144635 PEPMASS=491.327 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=MCE-DRUG NAME=Edasalonexent [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=JQLBBYLGWHUHRW-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144635 SCANS=14911 44.049622 20.913 55.054329 5.492 61.076107 4.246 65.038734 4.7 67.054291 19.58 69.069878 3.721 70.065247 2.224 77.038681 1.212 79.054337 19.289 81.069954 12.983 82.06517 2.358 85.05233 4.098 86.060112 1.983 91.047684 1.334 91.054321 26.218 93.069984 13.535 95.049332 4.111 95.060486 5.161 95.085732 5.853 97.075928 1.224 98.060158 12.439 99.055397 8.946 102.05481 2.177 105.070015 10.497 107.08567 6.186 110.06044 1.168 112.075691 1.688 115.054398 1.276 117.070107 7.248 119.085754 6.665 121.018311 1.419 121.02861 59.575001 121.101311 2.02 122.071548 5.786 123.079231 4.195 124.075951 2.405 124.08709 3.111 125.083603 2.106 129.070053 5.075 131.085709 8.766 133.101364 2.761 138.091873 2.671 141.069595 1.357 142.124054 1.449 143.085938 3.028 145.101501 4.32 147.07962 1.393 147.091751 5.251 147.116913 1.26 150.092133 1.321 152.107468 2.332 155.085602 1.456 156.138611 8.0 157.101486 2.313 159.079987 1.171 159.117432 2.307 161.09523 1.548 163.086853 6.101 164.070877 100.0 164.10498 1.148 166.047821 6.61 171.117462 1.251 173.521133 2.722 174.102936 12.05 174.128235 8.768 199.144623 42.252998 243.074432 4.686 260.101257 2.43 287.112122 10.345 END IONS BEGIN IONS TITLE=CCMSLIB00010144636 PEPMASS=491.327 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=MCE-DRUG NAME=Edasalonexent [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=JQLBBYLGWHUHRW-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144636 SCANS=14912 44.049564 7.801 61.076088 3.481 67.054192 3.978 79.054352 3.031 81.069878 3.783 91.054268 3.666 93.069939 3.916 95.085457 3.447 98.059982 8.204 105.069954 2.957 107.085533 3.62 117.069984 2.051 119.085457 3.029 121.028442 12.824 121.101044 2.498 127.086601 3.572 131.08551 3.758 133.101151 3.386 135.116806 2.013 143.085648 1.834 145.101349 2.94 147.116852 2.241 149.132462 1.779 157.101089 1.577 159.117126 2.778 161.132568 2.05 163.086777 9.212 164.070663 100.0 171.116821 2.384 173.133072 2.243 173.522232 2.567 174.127884 46.626999 175.147797 1.89 178.122879 2.444 181.097488 19.207001 185.132935 1.952 192.137695 2.08 199.144379 32.088001 232.17009 1.618 269.227448 2.091 287.111755 28.275999 293.186218 23.461 293.22583 1.557 312.065765 1.449 354.279022 23.101 371.305573 4.193 491.159058 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010144637 PEPMASS=491.327 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=MCE-DRUG NAME=Edasalonexent [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=JQLBBYLGWHUHRW-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144637 SCANS=14913 44.049511 2.981 61.075939 3.143 67.054115 2.233 81.069702 3.552 93.069725 3.034 95.085373 2.456 98.059853 3.694 107.085579 2.115 119.085167 3.424 121.028412 9.126 121.100945 2.299 127.086411 7.642 131.085464 3.682 133.101135 3.68 135.117004 2.452 141.102234 2.733 145.100708 2.348 147.116592 2.216 157.101227 1.976 159.116608 2.261 161.132523 2.819 163.086578 12.445 164.070541 100.0 171.11702 2.813 173.527557 3.011 174.127869 14.939 175.148621 3.134 181.09726 48.622002 185.132736 2.236 187.147751 1.691 192.137909 1.595 195.149445 1.577 199.144699 12.01 209.164597 2.169 227.17955 1.968 232.169327 1.718 269.22644 4.147 287.111694 9.121 293.148102 1.521 293.186218 40.431 293.224518 2.08 311.236969 2.064 312.063568 1.793 353.295532 2.729 354.279114 23.427 371.305756 14.54 491.161926 7.637 491.323853 7.843 END IONS BEGIN IONS TITLE=CCMSLIB00010144638 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144638 SCANS=14914 41.038677 0.371 42.690948 0.344 42.693027 0.427 43.017925 1.606 51.022991 0.637 53.038597 0.269 55.017929 0.198 55.054283 15.92 56.013111 0.508 57.069923 13.781 57.917618 0.549 57.921181 0.401 65.038582 2.55 69.069885 0.746 72.080887 0.917 77.038589 1.451 78.046394 0.345 79.054253 0.439 81.069901 1.536 83.085533 9.69 91.041626 0.232 91.054161 0.394 92.049469 2.485 95.049149 3.978 98.096634 0.533 103.041634 0.478 104.049477 3.179 105.044708 0.628 105.057312 0.18 106.06517 0.764 107.060425 0.244 112.112206 0.679 114.091057 0.562 117.057289 0.271 118.052513 0.496 118.065208 19.780001 119.060425 7.434 120.068138 0.211 121.028618 0.453 121.076172 1.101 123.080406 0.374 126.09169 0.556 130.039902 0.204 130.052567 0.379 130.065231 0.797 131.057526 0.189 131.06044 39.688999 131.066147 0.274 132.045242 0.653 132.068268 92.556999 132.071289 0.259 132.091934 0.72 133.076096 30.620001 134.060471 0.468 134.083786 0.178 135.055893 0.41 135.091904 0.408 138.055267 0.675 143.060608 0.698 144.044525 1.21 144.068237 0.284 145.05246 0.198 145.076141 36.306 146.024246 0.732 146.060242 6.399 146.083939 3.889 147.055389 33.339001 147.091751 2.829 148.063171 5.995 149.071045 0.528 149.70079 0.253 149.703979 0.46 149.708878 0.611 149.712112 0.632 149.715652 1.266 149.718338 1.024 149.720306 0.258 149.722977 0.652 149.727478 0.479 149.731216 0.288 149.734695 0.183 149.741974 0.195 149.745529 0.183 156.068207 0.605 157.076248 8.551 157.088776 0.319 158.071472 6.187 159.055679 1.523 159.079163 3.953 159.091949 4.109 160.063293 1.817 160.087158 0.404 160.099609 0.252 161.071121 10.307 162.078964 24.893999 163.050461 1.104 163.086685 4.602 164.070694 0.414 169.076035 0.261 171.055649 0.938 171.091736 0.199 172.063354 0.231 172.087219 1.717 172.11322 0.379 173.071259 17.65 173.094864 2.004 173.107498 0.945 173.518723 0.651 173.522598 0.819 173.525375 0.855 173.529312 0.608 174.079041 5.391 174.102951 1.126 175.086899 6.334 177.065979 0.628 181.061264 0.403 183.091888 0.354 184.087311 0.762 184.112366 0.352 185.071228 7.226 185.107697 0.287 186.066345 1.605 186.115204 0.262 186.129166 0.392 187.050888 0.523 187.123276 1.773 188.082108 3.067 188.130844 2.484 188.143112 0.191 188.145752 0.354 189.065948 8.124 189.138824 3.553 197.107712 0.242 198.066757 0.424 198.115433 0.756 198.128281 0.347 199.123306 1.321 200.082291 1.74 200.143509 6.483 201.090027 2.66 201.138931 5.266 202.097626 1.789 202.11026 2.033 202.146744 0.868 203.081863 3.261 203.155182 0.422 205.06131 1.468 211.123352 0.532 213.138992 9.141 214.146881 14.33 215.069473 0.419 215.117996 0.787 215.154694 1.41 216.077209 7.872 217.084641 1.034 217.093857 0.626 217.121429 0.433 217.123734 0.242 217.133835 100.0 217.1436 0.303 217.146057 0.39 217.183487 0.736 218.09314 0.693 218.141678 1.218 219.149612 3.112 223.123688 0.586 225.140106 0.403 226.122253 0.603 226.147385 0.378 227.154724 1.509 228.077179 2.935 229.133835 3.742 230.141586 3.688 230.165802 1.293 231.149597 16.396 231.17662 0.409 233.056198 1.09 233.128448 0.672 240.150772 0.43 241.133636 6.121 241.158035 2.069 243.149384 0.505 244.15744 1.1 245.079926 0.945 245.128937 0.677 245.131729 0.339 245.164856 6.639 246.087646 2.088 247.144424 3.096 258.160248 8.774 259.128174 0.24 259.144257 48.859001 271.144226 2.202 274.15567 0.557 276.170807 55.285 276.206909 0.378 276.242004 0.512 283.16925 0.443 284.139862 4.224 284.175018 0.341 289.227692 2.58 299.212158 15.123 301.187286 0.338 301.227661 16.014999 301.268738 0.376 302.150055 37.949001 313.227448 5.737 315.207275 1.452 340.238068 6.665 340.28476 0.338 341.22229 23.371 341.27002 0.389 358.24884 79.387001 358.352386 0.526 384.228363 22.836 421.18689 0.357 503.259827 0.353 503.265472 0.502 521.275146 23.849001 END IONS BEGIN IONS TITLE=CCMSLIB00010144639 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144639 SCANS=14915 42.690948 0.344 42.693027 0.427 55.054298 15.92 57.069939 13.781 57.917618 0.549 57.921181 0.401 69.069984 0.397 72.080887 0.917 79.054298 0.439 81.069901 1.536 83.085541 9.69 91.054161 0.394 98.096634 0.533 106.065208 0.764 112.112251 0.679 114.091057 0.562 118.065224 19.780001 119.060524 7.434 121.028618 0.453 121.076202 1.101 123.080406 0.374 126.09169 0.556 130.065247 0.797 131.060532 39.688999 132.045242 0.653 132.068314 92.556999 132.091934 0.72 133.076141 30.620001 134.060699 0.468 135.055893 0.41 135.091904 0.408 138.055267 0.675 143.060837 0.558 144.044525 1.21 145.076218 36.306 146.024246 0.732 146.060257 6.399 146.084 3.889 147.05545 33.339001 147.091843 2.699 148.063263 5.995 149.071045 0.528 156.068237 0.605 157.076279 8.551 158.071503 6.187 159.055756 1.523 159.079163 3.953 159.092209 2.77 160.063385 1.817 160.087158 0.404 161.071152 10.307 162.078995 24.893999 163.050461 1.104 163.086685 4.602 164.070694 0.414 171.055695 0.938 172.08725 1.717 172.113754 0.379 173.07132 17.65 173.094833 2.004 173.518723 0.651 173.522324 0.819 173.526169 0.855 173.529312 0.608 174.079132 5.391 174.102951 1.126 175.087006 6.334 177.065979 0.628 181.061264 0.403 184.087463 0.762 185.071228 7.226 186.066345 1.605 186.129166 0.392 187.050888 0.523 187.123276 1.773 188.082153 3.067 188.130814 2.484 188.145752 0.354 189.065948 8.124 189.13884 3.553 198.066925 0.424 198.115524 0.699 198.128281 0.347 199.123337 1.321 200.082336 1.74 200.143509 6.483 201.090073 2.66 201.138947 5.266 202.09761 1.789 202.146805 0.868 203.081955 3.261 203.155182 0.422 205.06131 1.468 211.123352 0.532 213.139023 9.141 214.146912 14.33 215.069473 0.419 215.117996 0.787 215.154694 1.41 216.077271 7.872 217.084641 1.034 217.093857 0.626 217.133881 100.0 217.183487 0.736 218.09314 0.693 218.141647 1.218 219.149643 3.112 223.123688 0.586 225.140106 0.403 226.122253 0.603 226.147385 0.378 227.154724 1.509 228.077194 2.935 229.133789 3.742 230.141586 3.688 230.166016 1.293 231.149643 16.396 231.17662 0.409 233.056198 1.09 233.128448 0.672 240.150772 0.43 241.13353 6.121 241.158112 2.069 243.149033 0.505 244.157425 1.1 245.079926 0.945 245.128937 0.677 245.131729 0.339 245.164856 6.639 246.087723 2.088 247.144455 3.096 258.160248 8.774 259.144257 48.859001 271.144226 2.202 274.15567 0.557 276.170746 55.285 276.206909 0.378 276.242004 0.512 283.16925 0.443 284.139923 4.224 284.175018 0.341 289.227692 2.58 299.212158 15.123 301.187286 0.338 301.227661 16.014999 301.268738 0.376 302.150024 37.949001 313.227448 5.737 315.207275 1.452 340.238068 6.665 340.28476 0.338 341.22229 23.371 341.27002 0.389 358.24884 79.387001 358.352386 0.526 384.228363 22.836 421.18689 0.357 503.259827 0.353 503.265472 0.502 521.275146 23.849001 END IONS BEGIN IONS TITLE=CCMSLIB00010144640 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144640 SCANS=14916 55.054302 15.92 57.069939 13.781 69.069984 0.397 72.080887 0.917 79.054298 0.439 81.069901 1.536 83.085556 9.69 91.054161 0.394 98.096634 0.533 106.065208 0.764 112.112389 0.679 118.065231 19.780001 119.060524 7.434 121.028618 0.453 121.076202 1.101 123.080406 0.374 126.09169 0.556 130.065247 0.797 131.060532 39.688999 132.045242 0.653 132.068314 92.556999 132.091934 0.72 133.076141 30.620001 134.060699 0.468 135.055893 0.41 135.091904 0.408 138.055267 0.675 143.060837 0.558 144.044571 1.21 145.076218 36.306 146.024246 0.732 146.060257 6.399 146.084 3.889 147.055496 33.339001 147.091843 2.699 148.063263 5.995 149.071045 0.528 156.068237 0.605 157.076279 8.551 158.071503 6.187 159.055756 1.523 159.079163 3.953 159.092209 2.77 160.063385 1.817 160.087158 0.404 161.071167 10.307 162.078979 24.893999 163.050461 1.104 163.086838 4.602 164.070724 0.414 171.055695 0.938 172.08725 1.717 172.113754 0.379 173.07132 17.65 173.094833 2.004 173.518173 0.504 173.529312 0.608 174.079132 5.391 174.102951 1.126 175.087006 6.334 177.065979 0.628 184.087463 0.762 185.071289 7.226 186.066345 1.605 186.129166 0.392 187.050888 0.523 187.123276 1.773 188.082214 3.067 188.131012 2.484 189.066162 3.113 189.139038 3.205 198.066925 0.424 198.115524 0.699 199.123337 1.321 200.082336 1.74 200.143738 4.615 201.090073 2.66 201.138962 5.266 202.097809 1.789 202.146805 0.868 203.081909 3.261 203.155182 0.422 205.06131 1.468 211.123352 0.532 213.13916 9.141 214.147064 14.33 215.069473 0.419 215.117996 0.787 215.1548 1.41 216.077408 7.872 217.084641 1.034 217.093857 0.626 217.133987 100.0 217.183487 0.736 218.09314 0.693 218.141647 1.218 219.149826 3.112 223.123688 0.586 225.140106 0.403 226.147385 0.378 227.15509 1.509 228.077347 2.935 229.133865 3.742 230.141861 3.688 230.166153 1.086 231.149872 16.396 240.150772 0.43 241.133789 6.121 241.15831 1.828 243.149765 0.49 244.157425 1.1 245.079926 0.945 245.128937 0.677 246.087967 2.088 247.144882 1.07 258.160645 4.699 259.144623 23.106001 274.155914 0.557 276.171112 0.693 283.16925 0.443 284.140381 4.224 299.212677 5.785 301.228302 4.362 302.150879 2.098 END IONS BEGIN IONS TITLE=CCMSLIB00010144641 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144641 SCANS=14917 42.690948 0.622 42.693062 0.696 55.054127 0.94 57.069954 0.676 83.085434 2.152 112.112083 0.993 114.091057 1.017 118.065018 2.219 131.060547 4.066 132.068283 5.881 133.075836 1.19 144.044464 1.391 145.076202 1.873 147.055222 12.175 161.070908 1.387 162.079269 0.886 163.086563 6.658 164.070648 0.71 173.071182 1.305 173.519135 1.177 173.522476 1.482 173.526733 1.303 181.061264 0.73 185.071045 3.445 187.123306 0.711 188.081772 0.9 188.129852 0.967 188.145752 0.641 189.065918 14.694 189.138641 6.427 198.128281 0.628 200.143372 11.726 201.138733 1.072 202.09729 1.944 203.08226 0.84 213.138672 6.983 214.146591 13.524 215.154388 0.828 216.076981 5.942 217.133621 69.911003 219.149277 2.853 226.122253 1.09 227.154221 2.001 228.076843 2.28 229.133667 4.135 230.141144 4.16 230.165909 2.339 231.149307 19.586 231.17662 0.739 233.056198 1.972 233.128448 1.216 241.133011 5.354 241.157928 3.742 243.148331 0.913 245.131729 0.612 245.164795 12.008 246.08728 2.177 247.144302 5.6 258.160065 15.87 259.144104 88.377998 271.144226 3.983 274.155334 0.753 276.170715 100.0 276.242004 0.926 284.139496 7.545 284.175018 0.617 289.227509 4.666 299.211975 27.354 301.187286 0.611 301.227478 28.969 301.268738 0.679 302.149933 68.642998 313.227539 10.378 315.206879 2.626 340.238007 12.055 340.28476 0.612 341.222168 42.273998 358.248566 86.742996 384.228088 30.285 421.18689 0.646 503.259827 0.639 521.273682 2.956 END IONS BEGIN IONS TITLE=CCMSLIB00010144642 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144642 SCANS=14918 42.692993 0.538 57.917618 0.692 57.921181 0.506 147.055191 0.639 163.086273 0.728 173.522156 0.891 173.525681 1.077 189.065491 1.217 189.13887 0.817 200.143204 0.733 214.147049 0.908 217.133682 3.866 231.14949 1.12 241.133392 0.54 245.164948 4.748 258.159943 1.546 259.144196 12.051 271.144226 2.052 276.170868 21.847 276.206909 0.476 284.139801 0.5 289.227936 2.236 299.211914 2.044 301.227661 7.594 302.150177 10.686 313.227203 2.243 315.208374 0.652 340.238251 2.965 341.222565 12.899 341.27002 0.49 358.248993 100.0 358.352386 0.663 384.228546 28.764999 503.265472 0.632 521.275269 30.041 END IONS BEGIN IONS TITLE=CCMSLIB00010144643 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144643 SCANS=14919 55.054333 15.92 57.069969 13.781 69.069984 0.397 72.080887 0.917 79.054298 0.439 81.069901 1.536 83.085594 9.69 91.054161 0.394 98.096634 0.533 106.065208 0.764 112.112389 0.679 118.065262 19.780001 119.06057 7.434 121.028618 0.453 121.076202 1.101 123.080406 0.374 126.09169 0.556 130.065247 0.797 131.060562 39.688999 132.045242 0.653 132.068344 92.556999 132.091934 0.72 133.076172 30.620001 134.060699 0.468 135.055893 0.41 135.091904 0.408 138.055267 0.675 143.060837 0.558 144.044571 1.21 145.076248 36.306 146.024246 0.732 146.060303 6.399 146.084061 3.889 147.055542 33.339001 147.091843 2.699 148.063263 5.995 149.071045 0.528 156.068237 0.605 157.076294 8.551 158.071533 6.187 159.055756 1.523 159.079163 3.953 159.092209 2.77 160.063385 1.817 160.087158 0.404 161.071198 10.307 162.07901 24.893999 163.050461 1.104 163.086823 4.602 164.070724 0.414 171.055695 0.938 172.08725 1.717 172.113754 0.379 173.07135 17.65 173.094833 2.004 173.529312 0.608 174.079132 5.391 174.102951 1.126 175.087067 6.334 177.065979 0.628 184.087463 0.762 185.071289 7.226 186.066345 1.605 186.129166 0.392 187.050888 0.523 187.123276 1.773 188.082214 3.067 188.131012 2.484 189.066162 3.113 189.139114 3.205 198.066925 0.424 198.115524 0.699 199.123337 1.321 200.082336 1.74 200.143784 4.615 201.090073 2.66 201.138962 5.266 202.097809 1.789 202.146805 0.868 203.081909 3.261 203.155182 0.422 205.06131 1.468 211.123352 0.532 213.139206 9.141 214.147049 14.33 215.069473 0.419 215.117996 0.787 215.1548 1.41 216.077362 7.872 217.084641 1.034 217.093857 0.626 217.134003 100.0 217.183487 0.736 218.09314 0.693 218.141647 1.218 219.149826 3.112 223.123688 0.586 225.140106 0.403 226.147385 0.378 227.15509 1.509 228.077377 2.935 229.133972 3.742 230.141891 3.688 230.166153 1.086 231.149872 16.396 240.150772 0.43 241.133774 6.121 241.158279 1.828 243.149765 0.49 244.157425 1.1 245.079926 0.945 245.128937 0.677 246.087967 2.088 247.144882 1.07 258.160614 4.699 259.144623 23.106001 274.155914 0.557 276.171112 0.693 283.16925 0.443 284.140289 4.224 299.212677 5.785 301.228241 4.362 302.150879 2.098 END IONS BEGIN IONS TITLE=CCMSLIB00010144644 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144644 SCANS=14920 42.690948 0.622 42.693062 0.696 55.054127 0.94 57.069954 0.676 83.085434 2.152 112.112083 0.993 114.091057 1.017 118.065018 2.219 131.060547 4.066 132.068207 5.881 133.075836 1.19 144.044464 1.391 145.076202 1.873 147.055206 12.175 161.070908 1.387 162.079269 0.886 163.086563 6.658 164.070648 0.71 173.071182 1.305 173.526733 1.303 181.061264 0.73 185.071045 3.445 187.123306 0.711 188.081772 0.9 188.129852 0.967 188.145752 0.641 189.065887 14.694 189.138641 6.427 198.128281 0.628 200.143341 11.726 201.138733 1.072 202.09729 1.944 203.08226 0.84 213.138672 6.983 214.146545 13.524 215.154388 0.828 216.076874 5.942 217.13356 69.911003 219.149277 2.853 226.122253 1.09 227.154221 2.001 228.076843 2.28 229.133667 4.135 230.141144 4.16 230.165909 2.339 231.149307 19.586 231.17662 0.739 233.056198 1.972 233.128448 1.216 241.133011 5.354 241.157928 3.742 243.148331 0.913 245.131729 0.612 245.164764 12.008 246.08728 2.177 247.144073 5.6 258.159973 15.87 259.144043 88.377998 271.144226 3.983 274.155334 0.753 276.170624 100.0 276.242004 0.926 284.139496 7.545 284.175018 0.617 289.227509 4.666 299.211914 27.354 301.187286 0.611 301.227386 28.969 301.268738 0.679 302.149841 68.642998 313.227478 10.378 315.206879 2.626 340.237885 12.055 340.28476 0.612 341.222046 42.273998 358.248474 86.742996 384.227997 30.285 421.18689 0.646 503.259827 0.639 521.273682 2.956 END IONS BEGIN IONS TITLE=CCMSLIB00010144645 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nastorazepide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1 INCHIAUX=VIJCCFFEBCOOIE-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144645 SCANS=14921 42.692993 0.538 57.917618 0.692 57.921181 0.506 147.055191 0.639 163.086273 0.728 173.524933 0.938 189.065491 1.217 189.13887 0.817 200.143204 0.733 214.147049 0.908 217.133682 3.866 231.14949 1.12 241.133392 0.54 245.164948 4.748 258.159943 1.546 259.144226 12.051 271.144226 2.052 276.170898 21.847 276.206909 0.476 284.139801 0.5 289.227936 2.236 299.211914 2.044 301.227722 7.594 302.150208 10.686 313.227203 2.243 315.208374 0.652 340.238251 2.965 341.222595 12.899 341.27002 0.49 358.248993 100.0 358.352386 0.663 384.228577 28.764999 503.265472 0.632 521.275208 30.041 END IONS BEGIN IONS TITLE=CCMSLIB00010144646 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144646 SCANS=14922 41.038654 0.566 42.03389 1.819 43.017906 0.561 43.054276 0.163 44.049534 100.0 44.051643 0.229 48.983974 0.222 53.038631 0.619 54.033886 0.462 55.017929 0.207 55.054256 2.379 56.013088 0.388 56.0495 4.062 57.033566 0.173 57.044743 0.834 57.057289 0.16 58.028751 0.519 58.065071 0.644 63.022926 2.253 64.030731 0.239 65.038574 0.452 67.041588 0.212 67.054214 2.849 68.049454 5.745 69.033447 0.155 69.069832 0.404 70.065086 4.739 71.049133 0.641 71.060341 1.813 71.072922 0.178 72.044365 0.386 72.080711 0.283 72.98394 1.591 74.99958 0.344 76.030754 0.276 77.038536 0.305 78.046394 0.31 79.054176 2.433 80.049469 0.521 81.057281 0.611 81.069847 1.539 82.028717 1.145 82.065086 5.354 83.049133 0.194 83.072906 8.782 84.08075 0.64 85.064735 0.209 89.038551 5.553 90.046371 2.133 91.054199 0.795 93.069862 0.327 94.065109 1.004 95.049156 0.337 95.072899 0.271 95.085503 0.883 96.080727 6.194 97.064781 0.388 97.088562 1.547 98.096359 0.322 98.999573 2.974 99.055229 21.483 102.046371 0.669 102.054794 1.519 103.054207 0.177 105.069839 0.291 107.085495 0.482 108.044395 0.224 108.080727 0.737 110.096397 1.227 113.070915 0.17 115.054176 0.927 116.062019 1.291 120.065598 0.148 124.111916 0.328 125.015228 19.636999 125.018089 0.165 125.096046 0.549 126.046349 0.637 127.054268 0.219 128.062027 1.961 128.106934 0.252 129.069839 0.954 130.077728 1.08 136.112137 0.639 138.127701 0.526 142.122421 0.468 144.080719 0.188 145.064835 0.197 149.015305 0.294 149.703659 0.236 149.710709 0.423 149.715332 0.983 149.717712 0.547 149.724426 0.347 151.03096 0.257 154.122589 0.566 156.093399 0.207 156.125931 0.232 156.130646 0.3 156.13826 43.721001 163.030914 0.861 165.046646 0.711 173.51738 0.395 173.521317 0.633 173.524521 0.707 173.528549 0.684 180.057632 0.505 181.133743 0.388 199.144257 39.592999 208.077271 0.394 208.07991 0.204 208.089005 57.439999 208.100555 0.341 327.147339 22.722 327.158997 0.179 525.284302 0.922 END IONS BEGIN IONS TITLE=CCMSLIB00010144647 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144647 SCANS=14923 44.049385 18.062 58.064915 3.243 70.064789 4.089 79.053879 3.215 82.06485 4.466 83.072716 4.195 96.080421 3.367 99.055046 27.926001 102.054764 12.006 124.111778 2.593 125.014984 2.922 142.122162 3.12 156.138168 30.385 173.51738 3.12 173.520737 5.0 173.524902 5.584 173.528549 5.407 181.133789 3.066 199.144394 100.0 208.089294 70.768997 327.147766 57.691002 525.284302 7.284 END IONS BEGIN IONS TITLE=CCMSLIB00010144648 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144648 SCANS=14924 44.049358 18.062 58.064915 3.243 70.064789 4.089 79.053879 3.215 82.06485 4.466 83.072716 4.195 96.080421 3.367 99.055046 27.926001 102.054764 12.006 124.111778 2.593 125.014984 2.922 142.122162 3.12 156.138168 30.385 173.527649 5.407 181.133789 3.066 199.144394 100.0 208.089401 16.223 END IONS BEGIN IONS TITLE=CCMSLIB00010144649 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144649 SCANS=14925 44.049431 13.938 173.520737 6.036 173.529495 6.173 199.144424 100.0 208.089355 85.431 327.148071 69.642998 END IONS BEGIN IONS TITLE=CCMSLIB00010144650 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144650 SCANS=14926 173.51738 7.454 173.524902 13.342 199.14415 37.212002 208.088547 16.864 327.147339 100.0 525.284302 17.403 END IONS BEGIN IONS TITLE=CCMSLIB00010144651 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144651 SCANS=14927 44.049335 18.062 58.064915 3.243 70.064789 4.089 79.053879 3.215 82.06485 4.466 83.072716 4.195 96.080421 3.367 99.055046 27.926001 102.054764 12.006 124.111778 2.593 125.014984 2.922 142.122162 3.12 156.138168 30.385 173.528259 4.906 181.133789 3.066 199.144379 100.0 208.089401 16.223 END IONS BEGIN IONS TITLE=CCMSLIB00010144652 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144652 SCANS=14928 44.049431 13.938 173.520737 6.036 199.144409 100.0 208.08934 85.431 327.148132 69.642998 END IONS BEGIN IONS TITLE=CCMSLIB00010144653 PEPMASS=525.284 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=MCE-DRUG NAME=942142-51-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 INCHIAUX=NXWASIVXQMMPLM-ZXMXYHOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144653 SCANS=14929 173.51738 29.226 199.14534 24.069 327.147919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144654 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mizolastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144654 SCANS=14930 41.026073 0.276 48.133568 0.564 48.136337 0.493 51.022976 1.012 52.018227 0.536 52.030807 0.483 53.038624 0.366 54.046452 0.672 55.02914 0.166 55.054279 0.212 57.013531 13.192 59.029175 4.483 62.015129 0.309 63.022938 6.575 64.030754 1.32 65.025978 0.499 65.038567 1.498 67.041679 0.268 67.054268 0.479 69.033592 0.557 77.038551 2.156 78.033852 0.627 79.041641 1.595 80.049454 1.432 81.013527 0.367 81.057426 0.588 82.065132 1.483 83.029152 28.628 83.031387 0.521 89.038574 2.324 90.033813 0.43 91.041641 6.07 91.054352 0.642 92.049469 3.594 95.049141 4.548 96.044418 0.419 97.052216 0.257 103.041634 0.729 104.049454 3.854 105.044739 2.843 106.052559 2.972 107.08564 1.764 108.089165 0.817 109.027428 0.601 109.040291 0.47 109.044876 100.0 109.048416 0.757 109.051796 0.202 109.058327 0.549 109.062584 0.787 110.047638 0.675 115.054329 0.263 117.044701 0.348 117.057304 0.405 118.052567 15.306 119.060471 5.589 119.076675 0.3 119.08564 4.818 120.088974 2.694 122.071388 0.511 124.050537 0.482 126.066322 1.683 128.0495 0.181 129.044785 0.268 130.065094 0.24 131.060425 10.705 132.055649 0.699 132.068329 11.818 133.039749 1.855 133.060455 0.182 133.063492 16.236 133.065948 0.226 134.047562 1.34 134.071594 0.635 135.055511 0.329 135.080566 1.472 136.063278 0.546 136.083862 0.815 137.094879 0.49 138.066345 0.691 143.060364 0.38 144.055679 0.522 144.068268 0.275 145.063446 0.278 145.076202 3.317 146.071381 6.44 146.084122 5.169 147.079422 4.0 149.712173 0.35 149.715973 0.859 149.718552 0.534 149.720856 0.301 149.723633 0.169 150.066498 8.418 150.080368 0.319 155.060471 0.233 156.068283 2.456 157.063507 0.378 157.076218 1.351 158.071396 27.684 158.084167 0.401 159.078979 0.622 159.092087 0.327 160.087234 16.648001 162.066544 0.343 164.082138 3.153 165.089996 15.38 168.068298 0.166 169.07637 0.477 170.071533 2.316 171.079071 0.706 171.091965 2.85 172.086945 0.68 172.099854 5.814 173.095215 0.616 173.521606 0.28 173.524292 0.634 173.526596 0.512 176.082184 0.842 178.097946 3.145 181.076233 0.587 182.08429 2.069 183.079315 1.0 183.092072 4.206 184.087265 13.317 186.10289 3.157 192.113464 1.027 196.087112 0.231 197.06366 0.182 197.094849 0.194 198.092026 0.229 198.102768 32.047001 198.113525 0.221 199.110718 41.445 200.118652 4.128 212.118668 2.742 225.08252 1.699 226.087418 0.344 226.090469 0.273 227.098145 0.182 240.089157 0.861 254.109116 34.389 255.112213 2.622 280.125092 5.516 308.156189 21.195999 433.214691 29.135 END IONS BEGIN IONS TITLE=CCMSLIB00010144655 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mizolastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144655 SCANS=14931 48.133568 0.564 48.136337 0.493 67.054337 0.356 69.033592 0.557 81.057503 0.588 82.065208 0.739 83.029297 1.334 91.054352 0.642 105.044678 0.364 106.052635 1.148 107.08564 1.764 108.089165 0.817 109.027428 0.601 109.04493 100.0 109.058327 0.549 109.062584 0.787 110.047638 0.675 118.052719 5.203 119.06057 5.589 119.076675 0.3 119.08564 4.818 120.088974 2.694 122.071388 0.511 124.050537 0.482 126.066322 1.683 131.061142 0.413 132.068375 11.818 133.039841 1.855 133.063705 4.212 134.047653 1.34 134.071686 0.635 135.055511 0.329 135.080566 1.472 136.063278 0.546 136.083862 0.815 137.094879 0.49 138.066345 0.691 145.07637 3.317 146.071411 6.44 146.084274 5.169 147.079422 4.0 150.066498 8.418 150.080368 0.319 156.06842 1.382 157.076477 0.901 158.071564 18.548 158.084198 0.401 159.078979 0.622 159.092087 0.327 160.087234 16.648001 162.066772 0.343 164.082138 3.153 165.089996 15.38 169.076645 0.477 170.071609 2.316 171.078903 0.706 171.092239 1.609 172.086792 0.68 172.099976 5.814 173.095215 0.616 173.526169 0.577 173.527252 0.512 176.082184 0.842 178.097946 3.145 182.084427 2.069 183.092194 4.206 184.087387 13.317 186.10289 3.157 192.113464 1.027 198.102936 15.921 199.110794 41.445 200.118729 4.128 212.118698 2.742 226.087418 0.344 240.089157 0.861 254.109329 32.311001 255.112213 2.622 280.125122 5.516 308.156342 21.195999 433.214691 29.135 END IONS BEGIN IONS TITLE=CCMSLIB00010144656 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mizolastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144656 SCANS=14932 69.033661 0.557 81.057503 0.588 82.065208 0.739 83.029289 1.334 91.054352 0.642 105.044678 0.364 106.05262 1.148 107.085632 1.764 108.089119 0.817 109.027443 0.601 109.04493 100.0 109.058289 0.549 109.062607 0.787 110.047638 0.675 118.052704 5.203 119.060577 5.589 119.085739 3.138 120.089081 1.382 122.071388 0.511 124.050453 0.482 126.066284 1.242 131.061142 0.413 132.06839 11.818 133.039841 1.855 133.06369 4.212 134.047714 1.34 134.071609 0.635 135.055511 0.329 135.08078 0.663 136.063278 0.546 137.094879 0.49 138.066589 0.476 145.076355 3.317 146.071426 6.44 146.08429 5.169 147.079453 2.816 150.066498 8.418 150.080368 0.319 156.068375 1.382 157.076477 0.901 158.071564 18.548 159.078979 0.622 159.092087 0.327 160.08725 16.648001 162.066772 0.343 164.082153 3.153 165.090057 8.319 169.076645 0.477 170.07164 2.316 171.078766 0.706 171.092239 1.609 172.086731 0.68 172.099991 5.814 173.095428 0.476 173.52713 0.573 176.082199 0.842 178.097977 3.145 182.084381 2.069 183.092209 4.206 184.087387 13.317 186.102951 3.157 192.113419 0.49 198.102951 15.921 199.110825 11.538 200.11879 2.372 212.118774 2.067 226.087418 0.344 240.089081 0.861 254.109329 20.249001 255.112366 0.678 280.125092 3.071 308.156281 1.762 END IONS BEGIN IONS TITLE=CCMSLIB00010144657 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mizolastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144657 SCANS=14933 48.133568 1.936 48.136337 1.693 109.0448 6.279 119.085487 16.537001 120.088867 9.246 135.080353 5.053 136.083878 2.799 138.066147 1.679 160.087082 4.277 165.089691 3.967 173.525208 1.98 198.102463 3.452 199.110474 6.642 200.118851 2.772 254.109283 3.754 308.156158 55.120998 433.214691 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144658 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Mizolastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144658 SCANS=14934 67.054337 0.5 69.033501 0.573 83.029327 0.479 106.052689 0.469 107.085655 1.136 108.089241 0.6 109.027397 0.536 109.04493 100.0 109.05838 0.473 109.062546 0.837 118.052788 1.559 119.060555 3.359 119.076675 0.422 119.085754 5.669 120.089043 2.848 124.050667 0.436 126.066345 2.367 132.068344 7.67 133.039841 0.569 133.063736 2.201 134.047394 0.456 134.071823 0.512 135.080688 2.003 136.083847 1.133 138.06633 0.971 145.076462 1.119 146.071365 5.383 146.084244 4.517 147.079391 5.626 150.066483 4.049 156.068481 1.194 158.071533 7.967 158.084198 0.563 160.087234 21.681999 164.082108 1.942 165.089996 21.629999 170.071579 2.397 171.079147 0.575 172.086914 0.504 172.099945 6.249 173.095047 0.866 173.527252 0.72 176.082138 0.539 178.097916 4.183 182.084503 1.867 183.092178 3.522 184.087372 8.817 186.102783 2.668 192.11348 1.444 198.102936 22.139 199.110794 58.285999 200.118668 5.805 212.118637 3.856 240.089371 0.491 254.109329 45.439999 255.112183 3.688 280.125122 7.757 308.156464 29.809999 433.214142 0.502 END IONS BEGIN IONS TITLE=CCMSLIB00010144659 PEPMASS=439.223 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=MCE-DRUG NAME=quinapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 INCHIAUX=JSDRRTOADPPCHY-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144659 SCANS=14935 41.038677 1.032 42.033916 0.191 44.049538 11.733 45.033478 3.474 50.015156 0.268 51.022999 2.473 53.013508 0.122 56.049454 12.085 56.052505 0.344 57.03352 0.107 58.064968 0.407 58.536644 0.142 58.538826 0.22 62.015144 0.424 63.022961 3.298 65.038597 26.052 65.040611 0.237 73.064758 5.151 74.023628 0.767 74.06002 0.149 75.022987 0.122 77.038589 0.492 78.04641 0.281 82.065102 0.234 84.044388 0.366 89.038589 1.239 90.046463 0.184 91.054222 63.831001 91.056969 0.774 91.05999 0.331 95.049164 0.598 102.046448 0.212 102.054909 16.629 102.058884 0.141 103.054245 0.827 105.044777 0.124 105.069839 1.235 115.054268 26.184 115.056473 0.246 115.059044 0.217 116.062096 1.07 117.057365 0.334 117.06501 0.18 117.067276 0.134 117.069878 60.377998 117.072304 0.753 117.074799 0.473 117.078102 0.585 117.084976 0.445 117.089096 0.408 119.085663 0.196 128.062103 0.214 130.065094 2.595 130.080521 0.41 130.086334 53.237 130.091965 0.257 130.09552 0.213 132.08078 2.49 134.096512 25.802999 143.085693 0.355 144.080994 0.768 149.713806 0.254 149.716797 0.272 149.718567 0.226 160.07579 0.131 160.104263 0.215 160.112228 29.551001 160.119873 0.113 162.127869 2.195 173.518356 0.334 173.522415 0.235 173.525604 0.355 176.070679 0.491 178.086502 1.87 188.107315 0.631 206.118027 1.531 206.154388 0.596 234.093872 0.625 234.131516 0.146 234.135223 0.548 234.138077 0.271 234.149277 100.0 234.160339 0.429 234.162872 0.392 234.167023 0.149 234.205032 0.43 365.186554 1.768 439.222809 3.522 END IONS BEGIN IONS TITLE=CCMSLIB00010144660 PEPMASS=439.223 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=MCE-DRUG NAME=quinapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 INCHIAUX=JSDRRTOADPPCHY-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144660 SCANS=14936 44.049393 6.032 45.033405 3.474 56.049343 12.085 56.052505 0.344 58.064919 0.407 58.538826 0.22 73.06459 3.222 91.054054 21.09 91.06012 0.331 102.054787 10.36 105.069778 1.235 115.054199 0.733 117.069771 44.837002 117.078102 0.585 117.084976 0.445 117.089096 0.408 130.064514 0.375 130.086227 15.32 130.09552 0.213 132.080765 2.49 134.096405 8.05 143.085724 0.355 144.081161 0.326 160.112198 10.136 162.127853 2.195 173.518356 0.334 173.526352 0.355 176.070679 0.491 178.086502 1.87 206.118134 0.823 206.154419 0.444 234.093872 0.625 234.149323 100.0 234.205032 0.43 365.186554 1.768 439.222809 3.522 END IONS BEGIN IONS TITLE=CCMSLIB00010144661 PEPMASS=439.223 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=MCE-DRUG NAME=quinapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 INCHIAUX=JSDRRTOADPPCHY-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144661 SCANS=14937 44.049381 13.453 45.033398 7.749 56.049343 26.954 56.052505 0.767 56.054024 0.536 58.064919 0.908 73.064583 7.187 91.054031 47.037998 91.06012 0.737 102.054787 23.107 105.069778 2.754 115.054199 1.634 117.069771 100.0 117.078102 1.304 117.084976 0.991 117.089096 0.909 130.064514 0.836 130.086243 32.299999 130.095474 0.467 132.08075 5.554 134.09642 17.954 143.085724 0.792 144.081161 0.727 160.112259 20.743999 162.128204 0.678 173.526352 0.792 178.086349 0.868 206.1185 0.654 234.149841 3.762 END IONS BEGIN IONS TITLE=CCMSLIB00010144662 PEPMASS=439.223 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=MCE-DRUG NAME=quinapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 INCHIAUX=JSDRRTOADPPCHY-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144662 SCANS=14938 44.049435 1.629 45.033466 0.343 56.049408 0.433 58.538826 0.22 73.064629 0.569 91.055313 0.392 102.054749 0.579 105.069664 0.604 117.069771 4.334 130.086212 15.32 130.095551 0.213 132.080841 0.642 134.09639 6.914 160.112152 10.136 162.127808 2.195 173.517334 0.249 176.070679 0.491 178.086563 1.87 206.117996 0.823 206.154419 0.444 234.093872 0.625 234.149445 100.0 365.187012 1.768 439.224487 0.35 END IONS BEGIN IONS TITLE=CCMSLIB00010144663 PEPMASS=439.223 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=MCE-DRUG NAME=quinapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 INCHIAUX=JSDRRTOADPPCHY-HSQYWUDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144663 SCANS=14939 105.069901 0.821 117.070274 0.377 130.086288 2.28 134.096329 0.907 160.112183 1.247 162.127792 0.498 173.519119 0.483 178.086441 0.98 234.149124 100.0 234.205032 0.623 365.186005 2.083 439.222626 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00010144664 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144664 SCANS=14940 50.015221 0.049 51.023029 0.127 53.038818 0.024 53.772945 0.048 54.010113 0.025 55.01791 0.036 56.964897 0.05 57.01141 0.067 57.013577 23.549999 57.016235 0.096 59.02924 6.922 59.032055 0.036 61.007397 0.051 61.010551 0.311 62.015186 0.69 62.01836 0.176 63.020473 0.031 63.022999 10.758 63.026085 0.043 65.038612 0.255 66.041954 0.029 68.982124 0.027 69.013535 0.031 78.04644 0.046 79.021057 0.069 81.013596 0.816 82.021584 0.031 83.022881 0.024 83.025139 0.091 83.029205 46.890999 83.031464 0.817 83.034225 0.117 83.0364 0.038 83.038986 0.025 89.038673 4.019 89.041901 0.039 90.947586 0.044 91.054192 0.57 92.057487 0.202 94.021591 0.022 98.015121 0.024 103.977821 0.029 107.029388 0.128 108.037178 0.049 108.966881 0.029 108.974068 0.018 109.006973 0.028 109.026978 0.327 109.029274 0.036 109.031967 0.027 109.035271 0.252 109.037956 0.04 109.040443 0.418 109.0448 100.0 109.048225 1.285 109.052132 1.228 109.05555 0.042 109.058105 0.837 109.062134 0.726 109.067268 0.263 109.072517 0.167 109.077057 0.087 109.082176 0.047 119.001183 0.147 119.049149 0.034 121.988251 0.023 123.022964 0.022 133.044846 0.17 137.011826 0.211 146.052658 0.033 146.996109 0.121 147.06044 0.026 149.713272 0.021 149.716049 0.077 150.046432 0.111 150.071655 0.084 152.062119 0.035 155.02243 0.019 159.060562 0.292 163.054245 0.021 164.062241 0.035 165.006912 0.23 165.069992 0.196 166.07338 0.053 170.05278 0.171 171.060547 0.074 172.068451 0.069 173.521729 0.029 173.523361 0.049 173.526123 0.021 174.046555 0.03 176.06218 0.02 177.070114 0.031 187.092056 0.498 196.068481 0.129 197.076447 0.119 199.055817 0.019 200.063522 0.033 215.024857 0.044 215.038422 0.163 215.04808 0.116 215.087158 22.438 215.124954 0.103 215.136215 0.157 215.149979 0.068 223.944534 0.063 224.91069 0.044 224.946808 0.124 225.010834 0.122 241.142899 0.056 303.160675 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010144665 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144665 SCANS=14941 53.772945 0.06 56.964897 0.063 57.013744 0.119 59.029106 0.102 61.010544 0.388 62.01836 0.22 63.022652 0.073 79.020958 0.086 83.029076 2.143 89.038475 0.239 90.947586 0.055 91.054131 0.511 92.057449 0.253 107.029556 0.085 108.03714 0.05 109.027061 0.409 109.03524 0.315 109.04467 100.0 109.052322 1.535 109.058083 1.046 109.062103 0.907 109.067268 0.329 109.072296 0.209 109.077057 0.109 109.082176 0.059 137.011902 0.236 150.071655 0.105 159.06076 0.082 165.007034 0.287 173.523026 0.057 187.092148 0.426 197.076569 0.149 215.024857 0.055 215.038422 0.204 215.04808 0.145 215.087173 28.042999 215.124954 0.129 215.136215 0.197 215.149979 0.085 223.944534 0.078 224.91069 0.055 224.946808 0.154 225.010834 0.152 241.142899 0.07 303.160675 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010144666 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144666 SCANS=14942 53.772945 0.096 61.010452 0.329 62.018284 0.224 83.029434 0.093 91.054047 0.213 92.057198 0.122 109.044579 100.0 109.052849 1.369 109.057991 1.405 109.061806 0.896 109.067307 0.404 109.072037 0.203 150.071304 0.169 165.006882 0.264 187.092041 0.685 197.07634 0.152 215.024857 0.089 215.038422 0.328 215.04808 0.233 215.087128 45.153 215.124954 0.207 215.136215 0.317 215.149979 0.137 223.944534 0.126 224.91069 0.089 224.946808 0.249 225.010834 0.245 241.142899 0.113 303.160675 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010144667 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144667 SCANS=14943 56.964897 0.063 57.013744 0.119 59.029106 0.102 61.010574 0.388 62.01836 0.145 63.022652 0.073 79.020897 0.062 83.02906 2.143 89.038475 0.239 90.947586 0.055 91.054138 0.511 92.057503 0.253 107.029587 0.085 108.03714 0.05 109.044701 100.0 109.052124 1.535 109.058159 1.046 109.062157 0.907 109.067223 0.308 109.072365 0.209 109.07711 0.109 109.082176 0.059 137.011902 0.236 150.07193 0.066 159.061127 0.061 173.523026 0.057 END IONS BEGIN IONS TITLE=CCMSLIB00010144668 PEPMASS=303.15 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=MCE-DRUG NAME=Safinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=NEMGRZFTLSKBAP-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144668 SCANS=14944 61.010567 0.39 62.01841 0.237 79.021004 0.093 83.029251 0.111 91.054146 0.337 92.05748 0.194 107.029526 0.089 109.027061 0.44 109.03524 0.34 109.044701 100.0 109.052216 1.593 109.058083 1.078 109.062256 0.862 109.067291 0.354 109.072388 0.207 109.076988 0.096 150.07196 0.073 159.060501 0.089 165.007111 0.309 187.0923 0.319 197.076706 0.161 215.087418 4.675 END IONS BEGIN IONS TITLE=CCMSLIB00010144669 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144669 SCANS=14945 41.038673 0.554 42.033905 5.373 43.041733 0.135 43.054337 0.358 44.049557 4.247 47.468323 0.433 47.471039 0.354 51.022999 0.847 53.00219 0.286 53.038628 0.364 54.033871 0.692 55.054222 0.154 56.049511 8.223 57.044827 0.11 57.057301 0.113 58.065159 1.173 60.790337 0.23 61.010567 0.357 63.022961 0.192 65.038574 0.71 66.033897 0.117 67.041611 0.28 67.054283 0.314 68.04937 40.033001 68.053352 0.762 68.055733 0.586 68.05793 0.39 69.044731 0.592 69.057304 1.021 70.065117 7.776 71.060379 0.702 71.072975 0.132 75.022957 0.194 77.038574 3.488 78.033821 0.097 78.046379 0.114 79.054199 0.326 80.049438 0.992 81.044693 0.366 81.057274 0.457 82.052544 0.598 82.065086 2.015 83.060356 4.14 84.068245 0.299 84.080688 0.531 85.07605 2.727 87.091705 0.282 88.021561 0.35 89.038574 0.356 90.037056 1.466 90.046402 0.415 91.054222 2.549 92.049477 2.019 93.057327 0.599 94.052658 0.099 94.065132 2.096 95.049149 3.505 95.060394 0.572 96.068245 0.286 96.080704 0.334 97.075951 0.528 99.091698 0.458 102.046417 0.488 103.054222 2.82 104.049477 1.877 105.044746 0.623 105.069901 0.51 106.06514 3.098 107.060371 0.572 108.068314 0.233 108.080734 0.305 109.076035 1.646 110.071281 0.387 110.083855 1.211 111.091713 6.814 113.038612 0.135 115.05423 1.868 116.049492 2.437 117.048019 0.357 117.057327 11.258 117.059364 0.203 117.069839 0.134 118.052567 0.175 118.065147 5.748 119.060387 0.753 119.072983 0.104 120.080841 0.561 121.075859 0.238 122.071266 0.689 123.091637 1.066 124.086952 0.613 125.107513 0.193 128.0495 0.493 128.05275 2.382 128.06192 0.101 129.044662 0.185 129.057297 0.25 129.069809 0.168 130.065155 13.884 130.067429 0.166 131.06041 3.024 131.072952 0.45 132.068253 1.009 132.080826 4.255 133.07605 6.054 134.059967 0.127 134.071365 0.248 134.083954 0.352 135.091614 0.15 136.087021 0.099 137.107452 0.347 139.054184 0.225 140.049561 0.267 142.052597 0.438 142.06517 0.909 143.06041 0.359 143.073029 0.643 144.068283 0.542 144.080826 0.763 145.07608 1.732 146.060059 0.468 146.083939 0.206 147.091751 0.394 148.086899 0.157 149.710175 0.103 149.713669 0.372 149.715775 0.593 149.718719 0.18 149.72052 0.263 150.102676 0.371 154.06517 0.336 155.06041 0.416 156.068222 1.944 156.080856 0.304 157.063766 0.14 157.076157 4.584 158.071365 0.176 158.083939 1.442 158.096603 0.235 159.091766 12.269 160.075836 0.164 160.086975 0.546 161.07106 0.191 164.118301 0.399 166.065125 0.11 167.064011 0.352 167.073181 0.209 168.06839 0.295 168.081055 0.225 169.076202 0.552 170.071381 0.307 170.084167 0.138 171.091797 1.322 172.087173 1.16 173.095108 0.145 173.107681 0.211 173.513351 0.196 173.520615 0.26 173.522202 0.238 173.524231 0.392 173.526352 0.398 173.529785 0.306 174.102722 0.81 175.110443 0.239 175.123291 0.137 181.076141 0.238 182.071518 0.201 182.083939 0.279 183.078979 0.467 183.091873 0.967 184.087097 1.019 185.074646 1.472 185.09491 0.219 185.107498 0.793 186.102753 3.056 193.076096 0.111 195.091812 0.345 196.087051 0.74 197.094864 0.176 197.10788 0.278 198.102676 2.359 199.110428 0.318 200.118378 14.735 202.134094 1.527 205.076218 0.373 206.071579 0.181 206.084091 0.133 207.07933 0.108 207.091934 0.197 208.087082 0.158 210.102646 0.768 211.098007 0.37 212.118454 1.314 222.10289 0.234 223.098099 0.404 224.118378 1.047 225.113754 1.815 225.126144 0.185 226.134079 0.574 237.113556 0.144 238.121567 0.959 238.134064 0.684 239.129395 10.512 240.137207 9.334 240.148972 0.171 241.144989 1.881 243.102371 0.372 243.116608 0.258 243.137756 0.12 243.141953 0.231 243.146027 0.735 243.148865 0.423 243.16069 100.0 243.172363 0.515 243.175323 0.648 243.179703 0.257 243.21907 0.34 250.133804 0.141 253.144867 0.166 255.160645 0.383 267.160706 13.562 281.17627 0.181 284.187592 2.54 284.222626 0.171 310.203583 0.434 427.227509 21.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010144670 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144670 SCANS=14946 42.033752 0.439 44.049477 1.868 47.468323 0.915 47.471039 0.747 53.00219 0.605 56.049393 3.704 58.065052 0.687 61.010567 0.754 68.049332 84.512001 68.053352 1.609 68.055733 1.237 68.05793 0.823 70.064972 5.441 71.060326 0.782 80.049355 1.553 82.064957 2.707 83.060181 2.891 84.080597 1.122 85.075958 1.516 87.091621 0.364 88.021561 0.739 90.037056 3.095 94.065002 1.495 95.060379 0.491 96.08065 0.469 97.075768 0.877 99.091698 0.967 106.065079 0.654 108.080719 0.643 109.075943 1.216 110.083588 0.607 111.091537 4.899 117.048019 0.753 117.057587 0.637 118.065041 2.479 121.075676 0.502 123.091499 0.633 128.05275 5.03 130.065063 3.543 131.060471 0.557 132.080811 1.46 133.075836 3.52 134.084274 0.385 144.080704 0.694 145.075958 0.764 149.720932 0.556 150.102539 0.584 157.076462 2.505 158.083893 0.665 159.091644 6.384 160.087006 0.75 164.118484 0.49 167.064011 0.744 169.076263 0.577 171.091782 2.79 172.087265 0.869 173.513351 0.414 173.519531 0.548 173.524719 0.715 173.527252 0.84 173.529785 0.646 174.102707 1.122 175.110397 0.504 183.077789 0.64 183.092041 0.879 184.086868 0.518 185.074646 3.107 185.107468 1.219 186.102692 3.386 196.08725 0.872 197.10849 0.529 198.102554 4.979 199.110199 0.672 200.118378 9.289 202.134018 2.56 210.102417 1.621 212.1185 2.775 222.103012 0.491 224.118408 1.842 225.113739 1.014 226.134003 1.211 239.129517 7.22 240.137207 9.026 241.144867 2.237 243.102371 0.786 243.116608 0.546 243.160812 100.0 243.21907 0.718 253.144867 0.351 255.160645 0.808 267.16098 9.734 281.17627 0.382 284.187592 5.362 284.222626 0.361 310.203583 0.917 427.227509 44.612999 END IONS BEGIN IONS TITLE=CCMSLIB00010144671 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144671 SCANS=14947 42.033752 0.52 44.04945 2.21 53.00219 0.715 56.049385 4.382 58.065022 0.813 61.010567 0.892 68.049309 100.0 68.053391 1.904 68.055855 1.464 68.057899 0.973 70.064941 6.438 71.060326 0.926 80.049271 1.838 82.064934 3.203 83.060135 3.421 84.080566 1.327 85.075874 1.794 88.021423 0.875 90.037018 3.556 94.064964 1.769 95.060379 0.581 96.08065 0.556 97.075768 1.037 99.091667 1.144 106.065079 0.774 108.080719 0.761 109.075912 1.438 110.083588 0.718 111.091507 5.797 117.047981 0.891 117.057587 0.754 118.065048 2.934 121.075676 0.595 123.091301 0.749 128.052689 3.899 130.065018 4.192 131.060471 0.659 132.080811 1.727 133.075836 4.165 144.080704 0.821 145.075958 0.904 150.102859 0.691 157.076004 2.964 158.083893 0.787 159.091629 7.553 160.086792 0.887 169.076263 0.683 171.091751 3.302 172.087265 1.028 173.524719 0.846 174.102737 1.327 183.077789 0.758 183.092041 1.04 184.086868 0.613 185.074982 0.599 185.107407 1.442 186.102661 4.006 196.08725 1.032 197.10849 0.625 198.102509 5.891 199.110199 0.795 200.118271 10.991 202.133987 3.03 210.102371 1.918 212.118423 3.283 222.103012 0.581 224.118301 2.18 225.113739 1.2 226.133743 1.337 239.129364 8.543 240.13707 10.68 241.14447 1.799 243.160583 56.970001 267.160461 3.206 284.187469 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010144672 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144672 SCANS=14948 47.468323 2.05 47.471039 1.674 68.049423 4.914 149.720932 1.246 173.519531 1.229 173.527084 1.592 243.160736 22.746 267.161041 1.375 284.187012 2.066 427.227478 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144673 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144673 SCANS=14949 44.049561 0.64 56.049419 1.244 58.065109 0.357 68.049355 67.153 68.053307 1.225 68.055557 0.851 68.057976 0.614 70.065018 3.343 80.049507 0.915 82.064995 1.36 83.06028 1.307 84.080658 0.42 85.076172 0.571 87.091621 0.364 88.021797 0.429 90.037094 3.095 94.06517 0.352 99.091751 0.651 109.076027 0.386 111.091583 3.027 117.048073 0.599 118.064987 0.456 123.09182 0.393 128.052795 5.03 130.065369 0.575 133.075821 1.268 134.084274 0.385 150.102097 0.403 157.077667 0.925 159.091721 1.906 160.087234 0.675 164.118484 0.49 167.064011 0.744 171.091843 1.734 173.513351 0.414 173.527405 0.84 173.529785 0.646 174.102661 0.578 175.110397 0.504 185.0746 3.107 185.107605 0.55 186.102737 1.801 198.102631 2.46 200.1185 8.95 202.134079 1.805 210.102524 0.539 212.118622 1.858 224.11853 1.519 226.134247 1.211 239.129684 6.747 240.137436 5.834 241.145157 2.237 243.102371 0.786 243.116608 0.546 243.160919 100.0 243.21907 0.718 253.144867 0.351 255.160645 0.808 267.161133 9.734 281.17627 0.382 284.187714 5.362 284.222626 0.361 310.203583 0.917 427.227997 2.545 END IONS BEGIN IONS TITLE=CCMSLIB00010144674 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144674 SCANS=14950 42.033752 0.995 44.049286 2.483 56.049183 3.502 58.065006 1.105 68.04911 100.0 68.053543 3.203 68.055641 2.801 70.064743 7.199 80.049019 1.63 82.064735 3.23 83.059967 3.517 84.080391 1.345 85.075645 1.807 90.036819 5.09 94.064796 1.965 97.075691 1.519 109.075615 1.188 110.083496 1.098 111.091331 6.701 117.047562 1.043 118.064957 2.447 123.091194 1.433 128.052551 4.24 130.064835 3.525 132.080719 1.421 133.075745 4.289 150.102707 1.237 157.075836 3.463 159.091537 8.202 171.091721 3.873 172.08728 1.01 174.102798 1.567 185.107254 1.309 186.102737 4.828 198.102493 6.648 200.118332 10.153 202.134171 2.7 210.102356 1.806 212.118439 2.748 224.11824 2.142 225.1138 1.324 226.134247 1.745 239.129532 8.923 240.137177 10.411 241.144409 2.191 243.160797 55.619999 267.160522 3.435 284.187134 1.244 END IONS BEGIN IONS TITLE=CCMSLIB00010144675 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144675 SCANS=14951 47.46841 1.95 68.049477 5.814 173.527084 2.589 243.160782 23.679001 284.187744 1.966 427.227417 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144676 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144676 SCANS=14952 56.049255 1.395 68.049141 63.551998 68.053551 1.925 68.055557 1.576 70.064789 3.223 82.06472 1.422 83.06002 0.985 90.03685 3.339 111.091248 2.846 117.047836 0.876 128.052521 5.216 130.065262 0.879 133.075562 1.276 157.07695 1.128 159.091492 2.219 171.091537 1.879 173.527405 1.557 185.074112 2.911 186.102127 1.938 198.10231 2.695 200.11824 8.297 202.133667 2.077 212.118454 2.058 224.118423 1.438 226.134094 1.486 239.129471 6.995 240.137299 5.418 241.144852 2.61 243.160706 100.0 267.16095 9.802 284.187836 5.203 310.204102 1.044 427.227783 2.721 END IONS BEGIN IONS TITLE=CCMSLIB00010144682 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144682 SCANS=14958 41.026073 0.394 41.038631 4.305 42.033867 1.85 43.017872 2.16 43.024345 0.192 43.04171 0.161 43.054218 0.472 44.049511 17.737 44.97929 0.537 45.033497 1.208 45.987129 0.708 46.994965 2.315 51.02298 0.339 53.038616 1.464 55.017853 0.889 55.054199 0.871 56.049446 4.53 57.033482 2.769 58.065083 4.524 59.049107 0.402 61.010574 2.842 62.01844 2.782 62.989731 1.209 63.997677 1.193 65.038567 1.776 66.046371 0.339 67.041626 0.59 67.054161 2.088 68.025658 0.325 68.0494 5.88 69.033424 13.131 70.065048 6.266 71.012726 0.179 71.04908 0.856 72.044327 9.206 73.028427 0.314 75.044029 0.368 77.038567 1.048 78.013222 0.528 78.033813 0.32 79.021156 4.88 79.041672 0.27 79.054184 1.331 80.049416 5.533 81.033379 0.543 81.057259 0.359 81.069839 0.555 82.065041 3.566 83.049065 0.861 83.072845 0.876 84.044365 0.743 84.080673 7.863 85.028419 0.407 85.052223 0.249 86.05999 14.361 86.062325 0.153 87.044022 1.318 89.038528 0.689 90.04641 0.391 91.054207 3.348 92.049469 0.396 93.057289 1.653 94.028732 0.195 94.065086 2.287 95.049103 2.133 96.04438 0.453 96.080704 0.426 98.060005 5.429 98.096382 0.397 99.067719 0.373 100.07563 3.597 102.055038 0.232 104.049416 0.269 105.057281 0.272 106.065117 5.017 107.049133 1.196 107.072952 3.461 108.04435 0.811 108.08075 3.818 110.060043 1.375 111.067825 0.197 112.075645 13.641 112.085052 0.318 116.07061 1.912 117.057297 1.455 118.065132 3.715 119.049118 0.233 124.075691 0.406 126.054947 0.154 126.091354 1.367 128.070648 2.041 136.075714 36.316002 136.081726 0.312 142.086426 0.163 149.713928 0.283 149.716431 0.511 154.080399 0.17 154.086288 31.827999 162.940796 0.729 172.084518 0.539 172.090042 0.535 172.09697 100.0 172.105865 0.734 172.107925 0.197 172.13147 0.528 173.523743 0.225 178.957932 1.707 179.954575 1.38 180.952194 0.439 190.067078 0.521 190.107513 76.651001 190.147781 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010144683 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144683 SCANS=14959 41.038551 3.69 42.033787 2.414 43.017803 2.818 43.054119 0.616 44.04945 18.018 44.97929 0.701 45.033428 1.576 45.987129 0.923 46.994965 3.02 53.038586 0.504 55.017754 0.593 55.0541 1.136 56.049358 5.909 57.033398 2.779 58.064999 5.886 59.049026 0.524 61.010574 3.708 62.01844 3.63 62.989731 1.577 63.997677 1.556 65.03849 0.627 67.041588 0.417 67.054062 2.724 68.049309 7.672 69.033333 15.576 70.064957 8.175 71.048996 1.057 72.044281 12.01 75.044029 0.48 78.013222 0.688 79.021156 6.367 79.053993 0.762 80.049301 7.218 81.033279 0.708 81.057167 0.452 81.069771 0.476 82.064941 4.652 83.048996 1.123 83.072739 1.142 84.044327 0.898 84.080589 10.259 86.059921 15.855 87.043968 1.438 91.054138 0.819 93.057228 0.548 94.064964 1.413 95.049019 2.683 96.080612 0.556 98.059944 7.083 99.06765 0.486 100.075546 4.641 106.065056 1.809 107.049141 0.499 107.072975 0.429 108.080666 4.981 110.060013 1.794 112.0756 17.797001 112.085052 0.415 116.070595 2.494 118.065056 1.783 124.075607 0.529 126.091347 1.714 128.070633 2.663 136.075714 16.042999 154.086319 26.785 162.940796 0.951 172.084091 0.704 172.096985 86.779999 172.13147 0.689 178.957932 2.228 179.954575 1.8 180.952194 0.573 190.067078 0.68 190.107513 100.0 190.147781 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010144684 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144684 SCANS=14960 41.038544 20.48 42.033787 13.398 43.017796 15.641 43.054119 3.421 44.049419 100.0 44.97929 3.889 45.033428 8.749 45.987129 5.126 46.994923 16.763 53.038586 2.795 55.017754 3.288 55.0541 6.304 56.049358 32.798 57.033379 15.423 58.064983 32.667 59.049026 2.908 61.010521 20.58 62.018349 14.485 62.989731 8.753 63.997612 8.638 65.03849 3.48 67.041588 2.312 67.054062 15.118 68.049286 42.577999 69.033302 86.450996 70.064926 45.372002 71.048981 5.866 72.044212 32.676998 75.044029 2.667 78.013222 3.82 79.021011 12.315 79.053993 4.231 80.049278 40.060001 81.033279 3.93 81.057167 2.51 81.069771 2.64 82.064919 25.820999 83.04895 6.231 83.072739 6.341 84.044327 4.982 84.080582 56.937 86.059868 69.103996 87.043884 6.144 91.054138 4.548 93.057228 3.039 94.064896 7.84 95.048958 14.893 96.080612 3.084 98.059853 22.816999 99.06765 2.698 100.075531 25.757 106.065018 8.277 107.072975 2.379 108.080635 27.643 110.059929 9.955 112.075554 98.775002 112.085052 2.304 118.064987 7.129 126.091232 4.637 128.070465 3.696 136.075653 31.726 154.086304 20.348 172.097092 7.943 END IONS BEGIN IONS TITLE=CCMSLIB00010144685 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144685 SCANS=14961 41.038628 0.631 43.017834 1.304 44.049496 9.79 46.995052 1.718 57.033516 0.613 58.065144 0.884 61.01062 3.93 62.018467 4.353 63.997894 0.632 68.049393 2.415 69.033386 8.05 70.065018 3.201 71.049026 0.88 72.044289 16.509001 79.02121 7.073 80.049385 2.96 82.065041 1.731 83.048988 1.34 84.080658 0.746 86.059944 21.795 87.044029 1.977 94.065086 1.102 95.049042 3.017 98.059959 9.736 100.075584 2.843 106.065033 2.487 107.049141 0.685 108.080696 4.649 110.060043 2.286 112.075668 11.915 116.07061 3.428 118.065048 2.451 124.075607 0.727 126.091377 2.355 128.070663 3.661 136.075745 22.052999 154.086334 36.819 162.941071 0.924 172.084091 0.967 172.097076 100.0 172.131592 0.747 178.958176 1.888 179.954636 1.079 180.952911 0.544 190.107697 40.782001 END IONS BEGIN IONS TITLE=CCMSLIB00010144686 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144686 SCANS=14962 44.049564 1.737 46.995014 0.557 61.01062 1.753 62.018478 3.63 69.033478 1.101 70.06517 0.475 72.04435 4.835 79.021164 6.367 80.049255 0.592 83.049133 0.506 86.06002 4.506 95.049156 1.003 98.060051 1.964 106.065201 0.682 108.080742 0.797 110.06028 0.393 112.075653 1.899 116.070572 1.571 118.065285 0.501 126.091423 0.657 128.070648 0.989 136.075699 7.127 154.086288 14.696 162.940613 0.951 172.096909 86.779999 172.131378 0.689 178.957779 2.228 179.954544 1.8 180.951691 0.573 190.067078 0.68 190.107452 100.0 190.147781 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010144687 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144687 SCANS=14963 41.038544 20.48 42.033794 13.398 43.017807 15.641 43.054119 3.421 44.049423 100.0 45.033436 8.749 45.987148 2.531 46.994907 8.441 53.038494 2.795 55.017754 3.288 55.054127 6.304 56.049362 32.798 57.033363 15.423 58.064983 32.667 59.048985 2.908 61.010532 11.475 62.018341 10.01 63.997673 3.271 65.03849 3.48 67.041588 2.312 67.054077 15.118 68.049294 42.577999 69.033302 86.450996 70.064926 45.372002 71.048996 5.866 72.04422 32.676998 75.044029 2.667 79.021065 4.549 79.054016 4.231 80.049278 40.060001 81.033279 3.93 81.057167 2.51 81.069771 2.64 82.064934 25.820999 83.048965 6.231 83.072762 6.341 84.044266 4.982 84.080582 56.937 86.059868 69.103996 87.043808 6.144 91.054016 4.548 93.057228 3.039 94.064957 7.84 95.04895 14.893 96.080551 3.084 98.05986 22.816999 99.06765 2.698 100.075523 25.757 106.064995 8.277 107.072975 2.379 108.080635 27.643 110.059921 9.955 112.075554 98.775002 112.085052 2.304 118.064987 7.129 126.091347 4.637 128.070175 3.696 136.075623 31.726 154.086304 20.348 172.097015 7.943 END IONS BEGIN IONS TITLE=CCMSLIB00010144688 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144688 SCANS=14964 41.038628 0.631 43.017773 1.304 44.049419 9.79 46.994915 0.7 57.033516 0.613 58.064957 0.812 61.010452 2.432 62.018337 3.116 68.049309 2.415 69.033287 8.05 70.064926 3.201 71.048973 0.88 72.044189 16.509001 79.021011 2.551 80.049263 2.96 82.064926 1.731 83.048859 1.34 84.080452 0.746 86.059845 21.795 87.0439 1.977 94.06498 1.102 95.048935 3.017 98.05986 9.736 100.075523 2.843 106.064957 2.487 107.049141 0.685 108.080589 4.649 110.059921 2.286 112.075554 11.915 116.070465 3.428 118.064964 2.451 124.075378 0.727 126.09124 2.355 128.070465 3.661 136.075623 22.052999 154.086243 36.819 172.097 100.0 172.131592 0.747 178.958115 1.586 190.107635 40.782001 END IONS BEGIN IONS TITLE=CCMSLIB00010144689 PEPMASS=190.107 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=MCE-DRUG NAME=castanospermine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 INCHI=InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=JDVVGAQPNNXQDW-TVNFTVLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144689 SCANS=14965 44.049591 1.622 61.010559 0.769 62.018547 2.26 69.033531 1.087 70.06517 0.475 72.044388 4.835 79.021278 1.997 83.049133 0.506 86.060059 4.506 95.04921 1.003 98.06012 1.964 106.065392 0.682 108.080795 0.797 112.075714 1.899 116.070656 1.571 118.065041 0.501 126.091286 0.657 128.070724 0.989 136.07579 7.127 154.086365 14.696 172.096954 86.779999 172.131393 0.689 178.957809 1.606 179.954407 0.835 190.067078 0.68 190.107559 100.0 190.147812 0.769 END IONS BEGIN IONS TITLE=CCMSLIB00010144690 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144690 SCANS=14966 41.038609 1.523 43.054256 1.808 44.013195 0.737 44.049393 0.719 51.02298 1.752 56.049446 23.892 58.065041 2.217 61.010719 0.304 62.015118 0.499 63.02293 10.728 63.997753 0.815 65.038574 17.858999 72.080582 14.456 74.059914 20.972 75.022911 1.621 77.038567 1.898 78.046379 0.483 79.021202 1.564 79.054153 1.08 84.080635 0.539 87.022926 0.869 89.038559 17.509001 91.054214 41.073002 93.069717 2.218 95.049133 1.682 98.096291 10.16 102.046425 1.096 103.054237 1.177 105.033478 0.436 105.044815 0.342 105.069809 2.145 106.041321 0.325 106.065002 1.987 107.049057 4.535 114.046341 0.471 115.054245 71.819 115.056396 0.929 115.058914 0.549 116.049553 0.574 116.062065 3.04 116.106972 25.313999 117.033455 1.33 117.069878 12.201 117.07238 0.287 119.049049 2.737 121.06469 3.24 126.04644 0.742 127.054222 1.142 131.04921 2.039 133.028351 0.934 133.064758 11.831 134.059998 1.961 144.057053 3.818 144.080826 0.782 144.947342 0.644 145.058044 0.58 145.064835 97.238998 145.071579 0.72 147.044174 2.296 147.080566 0.328 149.713516 0.659 149.716034 1.146 149.719406 0.48 152.070953 0.675 155.060379 1.429 161.059753 0.443 162.06694 0.618 162.091293 4.14 164.07077 2.812 173.05986 10.316 173.523422 0.663 173.525864 0.504 173.527115 0.569 178.086517 6.298 180.102158 3.345 182.081421 0.55 190.086426 38.209999 198.034241 0.658 204.137436 0.59 207.113205 0.669 208.097046 8.567 225.123764 13.525 249.159439 1.111 250.144791 0.597 267.145782 1.763 267.171051 100.0 267.237915 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144691 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144691 SCANS=14967 41.038513 1.523 43.054184 1.718 44.049309 0.719 56.049355 23.892 58.065014 2.217 72.080566 14.456 74.059814 20.972 79.05397 1.08 84.080635 0.539 89.038246 1.006 91.054008 4.415 93.069672 2.218 95.048943 0.528 98.096214 10.16 103.054329 0.543 105.069756 2.145 106.064919 1.987 107.048981 4.535 115.054123 1.976 116.049553 0.574 116.106834 13.626 117.069702 3.404 119.04895 2.737 121.064667 3.24 131.049164 0.653 133.064743 11.831 134.059937 1.961 144.947418 0.644 145.064789 27.099001 147.044434 1.412 152.070953 0.675 162.06694 0.618 162.091278 4.14 164.07077 2.812 173.059845 3.071 173.523087 0.663 173.527893 0.569 178.086533 6.298 180.102203 3.345 182.081421 0.55 190.086487 24.892 198.034241 0.658 204.137436 0.59 207.113205 0.669 208.097168 7.995 225.123886 13.525 249.159439 1.111 250.144791 0.597 267.145782 1.763 267.171051 100.0 267.237915 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144692 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144692 SCANS=14968 41.038513 5.62 43.054184 6.34 44.049309 2.655 56.049355 88.167999 58.065033 8.181 72.080566 20.659 74.059822 53.057999 79.05397 3.984 84.080635 1.989 89.038246 3.714 91.054008 16.292999 93.069672 8.186 95.048943 1.948 98.09623 5.356 103.054329 2.005 105.069756 7.915 106.064919 7.333 107.048981 16.733 115.054123 7.293 116.049553 2.117 116.106789 5.575 117.069702 12.56 119.04895 10.102 121.064667 11.955 131.049164 2.411 133.064713 43.658001 134.059937 7.235 145.064804 100.0 147.044266 5.209 152.070953 2.492 162.06694 2.282 162.09082 2.218 164.070663 2.882 173.527893 2.099 END IONS BEGIN IONS TITLE=CCMSLIB00010144693 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144693 SCANS=14969 56.049355 43.73 58.064987 5.83 72.080582 58.075001 74.05983 84.248001 98.09623 40.816002 116.106842 54.738998 133.064896 6.316 144.947418 2.587 145.064804 64.995003 147.044815 2.345 162.09137 16.629999 164.070786 11.298 173.059891 12.338 178.086502 25.302999 180.102203 13.436 182.081421 2.21 190.086548 100.0 204.137436 2.371 208.097198 32.117001 225.123947 34.860001 267.171143 87.047997 END IONS BEGIN IONS TITLE=CCMSLIB00010144694 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144694 SCANS=14970 56.049332 2.337 72.080544 6.391 74.059784 8.307 98.096176 5.051 116.106834 9.522 145.064667 3.527 162.091263 2.442 164.070877 0.736 173.059662 0.697 173.523087 0.663 178.086655 2.14 180.102203 2.71 190.086411 17.351 198.034241 0.658 207.113205 0.669 208.097107 5.103 225.12384 13.525 249.159439 1.111 250.144791 0.597 267.145782 1.763 267.171021 100.0 267.237915 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144695 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144695 SCANS=14971 41.038513 5.62 43.054184 6.34 44.049309 2.655 56.049355 88.167999 58.06498 8.181 72.080574 20.659 74.059822 53.057999 79.05397 3.984 84.080635 1.989 89.038246 3.714 91.053986 16.292999 93.069649 8.186 95.048943 1.948 98.096306 5.356 103.054329 2.005 105.069679 7.915 106.064919 7.333 107.048973 16.733 115.0541 7.293 116.049553 2.117 116.106789 5.575 117.069725 12.56 119.048958 10.102 121.064667 11.955 131.049164 2.411 133.064713 43.658001 134.059906 7.235 145.064804 100.0 147.044266 5.209 152.070953 2.492 162.06694 2.282 162.09082 2.218 164.070663 2.882 END IONS BEGIN IONS TITLE=CCMSLIB00010144696 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144696 SCANS=14972 56.049358 43.73 58.064987 5.83 72.080582 58.075001 74.05983 84.248001 98.09623 40.816002 116.10685 54.738998 133.064896 6.316 144.947418 2.587 145.064789 64.995003 147.044815 2.345 162.09137 16.629999 164.070648 11.298 173.059875 12.338 178.086517 25.302999 180.102203 13.436 182.081421 2.21 190.086548 100.0 204.137436 2.371 208.097168 32.117001 225.123993 34.860001 267.171143 87.047997 END IONS BEGIN IONS TITLE=CCMSLIB00010144697 PEPMASS=267.17 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=MCE-DRUG NAME=(R)-(+)-Atenolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 INCHIAUX=METKIMKYRPQLGS-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144697 SCANS=14973 56.049332 2.337 72.080559 6.391 74.059807 8.307 98.096214 5.051 116.106857 9.522 145.064713 3.527 162.091263 2.442 164.070877 0.736 173.059662 0.697 173.523087 0.663 178.086655 2.14 180.102234 2.71 190.086487 17.351 198.034241 0.658 207.113205 0.669 208.097153 5.103 225.12381 13.525 249.159439 1.111 250.144791 0.597 267.145782 1.763 267.171082 100.0 267.237915 0.638 END IONS BEGIN IONS TITLE=CCMSLIB00010144698 PEPMASS=479.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dehydroemetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 INCHI=InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 INCHIAUX=XXLZPUYGHQWHRN-RPBOFIJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144698 SCANS=14974 48.02565 0.257 54.033863 0.086 55.054264 0.681 65.038574 0.941 69.069847 0.098 77.038528 0.88 78.046387 0.426 79.054237 0.215 89.038544 0.27 90.046402 0.24 91.054184 4.143 92.049408 0.121 93.069885 0.44 95.049095 0.906 101.038551 0.115 102.046387 0.686 103.041634 0.23 103.054199 1.497 104.049393 0.379 104.062042 0.304 105.033485 0.337 105.044655 0.131 105.057266 0.534 105.069916 0.374 106.041283 0.376 106.065178 0.129 107.049164 0.23 115.054207 0.095 116.049461 0.126 117.057259 2.161 118.065117 4.391 119.049133 0.379 119.07296 1.338 120.05703 0.149 120.080765 0.576 121.064789 2.525 124.11203 0.1 129.033447 0.247 130.065155 5.717 131.036545 0.419 131.049179 0.936 131.072983 21.466 131.078812 0.151 132.044464 0.101 132.08078 0.245 133.052231 3.814 133.064957 0.115 134.060089 0.708 134.072754 0.12 135.044052 0.244 135.080627 0.115 139.075317 0.107 146.060043 3.883 146.071686 0.196 147.044098 0.255 147.067902 4.638 148.039322 0.395 148.051926 0.776 148.068787 0.11 148.075699 18.643999 148.082672 0.148 149.059753 0.562 149.083694 0.12 149.710754 0.192 149.715439 0.529 149.717743 0.366 149.726288 0.136 150.067596 1.395 157.02861 0.134 158.060013 0.204 159.044083 0.114 159.067947 4.953 160.039337 0.193 160.075775 1.983 161.047226 0.379 161.083649 0.567 162.055069 0.288 162.091553 0.396 163.062897 0.672 164.083267 0.144 164.107162 0.101 165.091049 2.532 167.073227 0.13 173.515137 0.218 173.523087 0.383 173.525589 0.354 173.527054 0.104 173.533188 0.225 174.055145 5.513 174.091415 0.275 175.075287 0.099 175.099274 0.189 176.0616 0.173 176.070755 29.927 176.075546 0.096 176.079956 0.196 177.069504 0.128 177.078598 17.983999 177.091049 0.125 178.099106 0.167 190.086349 0.535 191.094254 0.096 192.065735 1.018 192.08078 0.112 192.085571 0.226 192.09169 0.652 192.093781 0.522 192.10202 100.0 192.11232 0.736 192.115509 0.334 192.121155 0.094 192.142715 0.406 194.096558 0.094 194.117905 0.719 196.075653 0.096 198.091537 0.121 199.099426 0.095 205.109955 0.326 206.117798 2.572 211.135895 0.131 226.086548 0.234 227.094162 0.143 228.102219 0.105 228.138565 0.121 240.101974 0.166 242.117889 0.486 243.125534 0.13 246.149216 0.246 256.133698 0.508 257.141235 0.205 270.149109 0.284 272.165009 2.203 286.180603 1.554 288.196289 3.208 289.640503 0.305 479.290466 2.76 END IONS BEGIN IONS TITLE=CCMSLIB00010144699 PEPMASS=479.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dehydroemetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 INCHI=InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 INCHIAUX=XXLZPUYGHQWHRN-RPBOFIJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144699 SCANS=14975 131.07283 1.368 147.067673 0.749 148.075607 3.314 150.06752 0.953 159.067841 1.402 160.075745 0.386 161.083527 0.415 162.091553 0.656 165.090988 4.193 173.515137 0.361 173.522568 0.622 173.533188 0.373 176.07077 5.83 177.078568 8.846 190.086258 0.443 192.10199 100.0 192.142715 0.672 194.117905 1.19 206.117874 2.398 242.117935 0.482 256.134216 0.842 270.148773 0.372 272.165222 2.542 286.18103 1.507 288.196472 4.159 289.640503 0.505 479.290466 4.57 END IONS BEGIN IONS TITLE=CCMSLIB00010144700 PEPMASS=479.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dehydroemetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 INCHI=InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 INCHIAUX=XXLZPUYGHQWHRN-RPBOFIJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144700 SCANS=14976 131.07283 1.716 147.067673 0.94 148.075607 4.157 150.06752 1.195 159.067841 1.758 160.075745 0.484 161.083527 0.521 162.091553 0.823 165.090988 5.259 173.522568 0.78 176.07077 7.313 177.078568 11.096 190.086258 0.556 192.102005 100.0 192.142639 0.636 206.117981 0.948 242.117935 0.604 256.134216 1.056 270.148773 0.467 272.16507 2.019 286.181488 0.576 END IONS BEGIN IONS TITLE=CCMSLIB00010144701 PEPMASS=479.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dehydroemetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 INCHI=InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 INCHIAUX=XXLZPUYGHQWHRN-RPBOFIJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144701 SCANS=14977 173.515137 0.361 173.533188 0.373 192.10202 100.0 192.143005 0.672 194.117905 1.19 206.117889 2.398 272.165375 2.542 286.181213 1.507 288.196747 4.159 289.640961 0.425 479.292725 0.852 END IONS BEGIN IONS TITLE=CCMSLIB00010144702 PEPMASS=479.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dehydroemetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 INCHI=InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 INCHIAUX=XXLZPUYGHQWHRN-RPBOFIJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144702 SCANS=14978 173.522583 1.052 192.101898 100.0 192.142349 0.797 206.117783 2.41 272.164886 1.157 286.180573 2.078 288.196198 7.617 289.640137 0.988 479.290039 8.932 END IONS BEGIN IONS TITLE=CCMSLIB00010144703 PEPMASS=663.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Clindamycin palmitate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC INCHI=InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 INCHIAUX=OYSKUZDIHNKWLV-PRUAPSLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144703 SCANS=14979 41.038666 3.578 42.033909 14.755 43.041729 0.13 43.054302 0.406 44.049553 2.373 53.038635 0.122 54.033844 0.183 55.04171 0.313 55.054253 3.333 56.049515 0.421 57.057331 0.322 57.069855 0.062 58.065121 2.236 65.038567 0.177 67.041634 0.545 67.054207 1.428 68.049469 8.105 69.057304 0.13 69.069839 5.23 70.065102 10.181 72.080818 0.066 79.054253 0.103 80.049461 0.203 81.057297 0.161 82.065109 11.951 82.067284 0.171 83.072929 7.579 83.075203 0.125 83.085434 0.276 84.080734 1.952 93.069893 0.223 94.065147 0.183 95.085503 0.814 96.080772 1.695 97.088631 0.895 98.096466 0.331 111.104286 0.097 124.112106 1.012 126.10585 0.282 126.122185 0.552 126.127655 100.0 126.129845 1.387 126.132042 0.895 126.135918 0.918 126.139389 0.087 126.144379 0.567 126.149361 0.502 126.155914 0.167 146.059998 0.19 149.715927 0.42 149.71846 0.102 172.133286 0.317 173.52063 0.35 173.523804 0.357 173.526505 0.21 173.529205 0.272 173.532227 0.225 289.641266 0.239 615.420654 0.152 663.418274 0.945 END IONS BEGIN IONS TITLE=CCMSLIB00010144704 PEPMASS=663.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Clindamycin palmitate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC INCHI=InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 INCHIAUX=OYSKUZDIHNKWLV-PRUAPSLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144704 SCANS=14980 55.054073 0.746 58.064938 0.763 67.054008 0.317 68.049355 0.632 69.069656 1.32 70.064934 2.167 82.064949 1.918 83.072739 1.547 83.085281 0.244 84.080574 0.812 95.085419 0.612 124.112045 0.697 126.10585 0.454 126.127563 100.0 126.13633 1.479 126.144379 0.914 126.149361 0.809 126.155914 0.269 172.133331 0.401 173.52063 0.564 173.529205 0.438 173.532227 0.362 289.641266 0.386 615.420654 0.245 663.418274 1.522 END IONS BEGIN IONS TITLE=CCMSLIB00010144705 PEPMASS=663.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Clindamycin palmitate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC INCHI=InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 INCHIAUX=OYSKUZDIHNKWLV-PRUAPSLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144705 SCANS=14981 55.054073 0.973 58.064938 0.996 67.054008 0.414 68.049355 0.824 69.069656 1.722 70.064934 2.827 82.064949 2.502 83.072739 2.018 83.085281 0.319 84.080574 1.059 95.085419 0.798 124.112045 0.909 126.127579 100.0 126.1362 1.707 126.144463 0.738 126.149353 0.721 126.155914 0.351 173.532227 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010144706 PEPMASS=663.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Clindamycin palmitate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC INCHI=InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 INCHIAUX=OYSKUZDIHNKWLV-PRUAPSLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144706 SCANS=14982 126.10585 0.454 126.127548 100.0 126.136421 1.479 126.144333 0.914 126.149361 0.809 172.133331 0.401 173.52063 0.564 289.6409 0.379 615.420654 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010144707 PEPMASS=663.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Clindamycin palmitate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC INCHI=InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 INCHIAUX=OYSKUZDIHNKWLV-PRUAPSLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144707 SCANS=14983 126.127609 100.0 126.136429 1.72 173.529205 2.314 289.641632 2.036 663.418274 8.039 END IONS BEGIN IONS TITLE=CCMSLIB00010144708 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144708 SCANS=14984 62.018494 0.856 101.949913 4.824 119.960541 3.034 137.971146 2.536 149.703812 0.31 149.708969 0.385 149.711594 0.751 149.713882 1.86 149.716583 1.961 149.719986 1.014 149.723221 0.4 149.72728 0.403 165.069977 0.973 173.521225 0.342 173.523911 0.963 173.526337 0.858 176.062195 1.015 177.057449 1.808 177.069992 0.562 178.065369 0.805 178.077881 0.66 179.085724 0.336 179.963821 2.947 183.068085 0.512 189.057404 0.532 189.070053 0.367 190.065338 0.477 191.073059 3.302 192.080826 1.645 195.067917 0.451 197.974197 7.2 202.065475 0.608 203.073105 1.966 204.080978 9.872 205.052414 3.489 205.088852 2.594 206.060287 2.508 206.096619 2.046 207.068115 0.735 215.984756 1.342 216.081055 1.018 217.052322 0.413 217.088867 3.014 218.096619 1.185 219.068192 7.39 220.075974 5.294 221.083755 1.785 222.091476 0.807 231.068146 1.692 232.075974 3.934 233.047363 0.657 233.083832 9.998 234.055191 1.075 234.084183 0.322 234.091675 18.820999 235.062988 3.164 235.099548 1.603 236.10733 1.919 244.07579 0.421 245.083694 1.352 246.055313 0.632 246.091553 4.002 247.063004 4.114 248.070847 8.527 248.107361 0.67 249.078705 15.313 250.086319 1.566 257.977631 3.024 259.062897 0.828 260.07074 3.377 261.078583 4.991 262.086426 19.139 263.057861 7.119 263.094391 2.887 264.102142 4.989 274.0867 4.05 275.058075 2.781 275.094604 7.057 276.066101 1.119 276.102234 0.943 277.073822 15.675 278.071899 0.321 278.081543 37.028999 288.065948 1.858 289.073761 2.49 290.081573 9.781 291.089569 3.169 292.078094 0.516 292.08252 0.629 292.089417 0.846 292.097321 79.934998 294.076324 0.37 303.05304 1.416 304.097168 17.434999 305.068604 1.002 305.104889 0.579 306.036163 0.682 306.076477 23.777 307.083893 0.98 318.076355 20.309999 320.091949 59.360001 321.099762 24.365 336.123199 100.0 336.218018 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010144709 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144709 SCANS=14985 62.018494 0.856 101.949913 4.824 119.960541 3.034 137.971146 2.536 173.521744 0.81 173.524185 0.877 173.527557 0.858 179.963821 2.947 197.974197 7.2 215.984756 1.342 234.092575 0.681 257.977631 3.024 262.086365 0.876 263.094635 2.887 264.102112 1.241 275.094696 7.057 277.073944 1.523 278.081696 37.028999 290.081665 0.88 291.089691 3.169 292.097565 56.109001 304.097412 15.472 306.036163 0.682 306.076721 18.982 307.083893 0.98 318.076508 8.551 320.092255 47.169998 321.100006 24.365 336.123199 100.0 336.218018 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010144710 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144710 SCANS=14986 62.018494 1.684 101.949982 9.487 119.960556 5.968 137.971222 4.987 173.521744 1.592 173.524109 1.724 234.092575 1.34 262.086365 1.724 263.094635 5.677 264.102112 2.441 275.094635 13.879 277.073944 2.994 278.081665 72.825996 290.081665 1.731 291.089539 6.232 292.097504 100.0 304.097351 30.429001 306.036163 1.341 306.076599 27.177 307.083893 1.927 318.076508 16.818001 320.092102 83.398003 321.09967 3.032 END IONS BEGIN IONS TITLE=CCMSLIB00010144711 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144711 SCANS=14987 173.523254 0.87 179.963623 2.947 197.973999 7.2 215.984756 1.342 257.977631 3.024 292.096527 0.699 321.099731 5.986 336.123138 100.0 336.218018 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010144712 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144712 SCANS=14988 101.949799 5.132 119.96051 2.863 137.971024 2.856 173.525192 1.528 173.527557 1.529 179.964142 3.079 197.974731 4.858 275.094788 8.259 278.08197 10.272 291.089905 4.63 292.097626 100.0 304.097473 20.688999 306.076813 33.830002 320.092407 84.068001 321.100067 43.424999 336.123718 17.719 END IONS BEGIN IONS TITLE=CCMSLIB00010144713 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144713 SCANS=14989 173.521744 2.683 262.086243 2.216 263.094116 5.406 264.102234 2.759 275.094421 15.375 277.073822 4.301 278.081512 76.641998 291.089386 6.05 292.097351 100.0 304.097137 31.329 306.076447 24.475 318.076233 19.211 320.09198 84.733002 END IONS BEGIN IONS TITLE=CCMSLIB00010144714 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144714 SCANS=14990 292.096527 0.767 321.099731 6.566 336.123108 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144715 PEPMASS=336.123 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=MCE-DRUG NAME=berberine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144715 SCANS=14991 173.527557 2.263 275.095154 9.109 278.082214 8.971 291.089905 5.25 292.097961 100.0 304.097839 21.660999 306.07724 35.118 320.092743 92.890999 321.100525 41.500999 336.124237 17.861 END IONS BEGIN IONS TITLE=CCMSLIB00010144721 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144721 SCANS=14997 42.033897 4.41 50.015156 0.612 51.022995 0.567 52.018169 0.322 53.038612 0.3 55.041702 0.643 56.049412 2.593 63.02293 0.301 65.038574 1.262 68.013077 1.272 69.044708 0.241 73.53405 0.238 76.030724 0.463 77.038536 0.696 78.03376 0.448 80.049423 1.367 81.044685 0.348 81.057266 0.308 84.044365 0.907 90.033775 0.522 91.054199 1.967 92.049438 0.961 94.03994 0.376 94.052544 0.537 95.023979 2.182 95.049065 0.601 95.060318 0.592 96.044334 0.644 102.033897 0.267 104.049423 2.294 105.044662 0.692 106.06514 0.394 107.060349 4.092 107.072937 0.398 108.044388 2.607 114.033752 0.236 115.041786 0.244 115.054192 1.697 116.049454 0.672 117.044685 0.401 117.057259 1.652 118.052475 0.82 118.065086 3.448 119.06031 1.143 119.072929 5.471 120.044357 1.031 120.055573 0.765 120.068176 1.048 121.0634 2.239 122.047394 0.347 122.071304 0.262 126.055016 0.298 128.049423 0.831 129.044693 2.358 130.039932 0.505 130.052551 0.963 131.047882 0.311 131.060364 2.673 132.055603 2.154 132.080841 0.596 133.076019 0.847 134.047485 0.298 134.083862 1.537 135.055298 0.574 137.045898 1.0 140.049347 0.392 141.044693 0.367 142.052536 0.858 143.060364 1.086 143.072968 3.298 144.055557 1.402 144.068329 0.298 144.080795 0.464 145.063416 3.562 145.076004 7.972 146.071365 0.258 147.066437 0.675 148.050537 0.577 148.07428 0.387 149.058365 10.638 149.705856 0.348 149.710022 0.476 149.715607 1.631 149.717834 0.872 149.721008 0.92 149.724655 0.421 149.72998 0.249 150.066208 1.413 153.044662 0.257 155.060287 0.465 156.055603 0.43 157.076004 0.79 158.071472 0.297 158.096512 0.53 159.079117 0.342 160.074142 0.293 160.086945 2.435 160.09967 0.835 161.070999 0.317 161.107376 2.057 168.055664 1.691 169.063538 2.559 170.047424 0.383 170.058884 0.534 170.071365 3.262 172.087036 0.405 173.522247 0.868 173.525177 0.922 173.527161 0.244 175.110641 0.596 180.055237 0.31 182.07135 0.756 183.079208 0.446 184.086945 0.355 186.1026 0.37 193.063614 0.268 194.058823 0.327 194.071335 0.793 195.066574 0.947 195.079208 0.656 196.050644 3.266 196.074417 1.958 196.086884 0.572 197.058517 0.483 197.08223 0.622 198.066284 0.282 198.102631 0.39 201.102524 0.377 207.066727 0.562 208.074493 0.866 208.08696 0.257 209.082321 0.62 210.053894 0.569 210.066223 0.268 210.090042 0.245 211.061508 0.294 211.085846 0.523 211.098099 2.405 219.066879 0.329 220.074341 0.793 221.082352 6.175 222.090134 3.358 223.061676 0.862 223.097992 3.345 224.069504 2.17 224.093231 0.436 224.10585 0.766 225.113663 6.225 226.097778 1.241 226.110031 0.701 233.082275 0.312 235.08548 0.734 235.098038 0.406 236.069611 1.496 236.093307 2.184 237.077438 0.916 237.100937 0.29 237.113876 1.299 238.072418 0.334 238.109116 0.61 238.121246 0.313 239.093018 34.085999 239.129395 0.624 248.093109 0.979 249.077271 3.965 249.100922 0.315 250.085083 3.773 250.108871 15.265 251.080154 0.344 251.092911 5.695 251.116638 6.742 252.100708 0.389 252.124786 5.332 253.108353 7.41 253.133148 1.433 263.080231 0.432 264.088226 1.797 264.124817 0.976 265.095795 0.245 265.108582 3.061 265.132141 0.582 266.103882 2.502 266.106903 1.983 266.118195 0.246 266.14032 41.469002 267.124298 0.72 268.112122 2.962 268.14325 0.655 276.088226 0.544 278.103973 20.441 279.111786 15.797 280.119781 4.206 280.156097 0.234 281.127777 8.71 292.119446 0.351 293.15152 1.977 294.104492 0.485 294.115601 0.591 294.11972 0.44 294.135376 100.0 297.146698 2.376 298.153931 0.572 307.168335 0.655 308.175079 6.337 311.162567 5.556 321.147186 1.399 335.161469 0.499 336.169739 12.157 353.195801 1.127 374.129517 0.442 401.177795 1.005 429.170776 2.402 446.197021 22.327 END IONS BEGIN IONS TITLE=CCMSLIB00010144722 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144722 SCANS=14998 56.049339 5.887 132.080841 1.354 145.076004 2.323 149.720856 2.088 160.09967 1.896 161.107376 4.67 173.521469 1.97 173.52623 2.024 175.110641 1.353 211.098267 5.462 223.097336 1.199 225.113739 1.215 226.110031 1.591 237.114197 2.949 239.093338 63.706001 250.110626 1.435 252.124832 12.107 253.106674 1.1 253.133148 3.255 264.124939 2.216 265.108307 3.685 266.106903 4.502 266.140594 47.202999 268.112122 6.726 268.14325 1.487 278.103699 1.373 279.112213 2.233 280.119843 9.552 281.127869 19.778 293.151764 4.49 294.104492 1.1 294.135925 100.0 297.146698 5.396 298.153931 1.298 307.168335 1.487 308.17514 14.39 311.162567 12.616 321.147186 3.176 336.170197 27.309 353.195801 2.56 374.129517 1.004 401.177795 2.282 429.170776 5.455 446.197021 50.699001 END IONS BEGIN IONS TITLE=CCMSLIB00010144723 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144723 SCANS=14999 56.049339 6.075 132.080841 1.397 145.076004 2.397 160.09967 1.956 161.107391 4.818 173.525436 1.944 175.110641 1.396 211.098267 5.636 223.097336 1.237 225.113739 1.254 226.110031 1.641 237.114197 3.043 239.093353 65.731003 250.110626 1.481 252.124832 12.492 253.106674 1.135 253.133118 3.358 264.124939 2.287 265.108307 3.802 266.106659 4.645 266.140625 48.703999 268.112335 6.94 268.143097 1.534 278.103699 1.417 279.112213 2.304 280.119873 9.855 281.128082 7.814 293.151764 4.633 294.135986 100.0 297.146667 5.568 307.168396 1.535 308.174866 4.243 311.162537 13.017 321.147552 2.595 336.168976 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010144724 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144724 SCANS=15000 149.720856 4.119 173.526138 3.498 173.528519 3.34 336.168945 3.975 353.194946 2.609 429.170197 10.76 446.197021 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144725 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144725 SCANS=15001 161.10733 1.7 173.521469 1.97 173.527069 2.024 211.098251 1.131 239.093262 21.127001 252.124786 1.447 253.133194 1.876 266.108093 1.044 266.140472 16.487 268.111603 2.938 268.143433 1.194 280.119629 1.734 281.127808 19.778 294.104492 1.1 294.135895 100.0 297.146881 1.409 298.153931 1.298 307.168274 1.318 308.175201 14.39 311.162628 11.827 321.146912 3.176 336.170319 27.309 353.196259 2.56 374.129517 1.004 401.177795 2.282 429.171539 4.096 END IONS BEGIN IONS TITLE=CCMSLIB00010144726 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144726 SCANS=15002 56.049339 6.075 132.080841 1.397 145.076004 2.397 160.09967 1.956 161.107391 4.818 175.110641 1.396 211.098267 5.636 223.097336 1.237 225.113739 1.254 226.110031 1.641 237.114197 3.043 239.093338 65.731003 250.110626 1.481 252.124893 12.492 253.106674 1.135 253.133118 3.358 264.124939 2.287 265.108307 3.802 266.106171 4.645 266.140625 48.703999 268.112335 6.94 268.143097 1.534 278.103699 1.417 279.112213 2.304 280.119812 9.855 281.128082 7.814 293.151764 4.633 294.135956 100.0 297.146667 5.568 307.168396 1.535 308.174866 4.243 311.162445 13.017 321.147552 2.595 336.168976 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010144727 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144727 SCANS=15003 149.720856 4.119 173.528519 3.34 336.168945 3.975 353.194946 2.609 429.170197 10.76 446.196808 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144728 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144728 SCANS=15004 161.10733 1.7 173.527069 2.024 211.098251 1.131 239.093246 21.127001 252.124786 1.447 253.133194 1.876 266.108093 1.044 266.140472 16.487 268.111603 2.938 268.143433 1.194 280.119629 1.734 281.127838 19.778 294.104492 1.1 294.135864 100.0 297.146881 1.409 298.153931 1.298 307.168274 1.318 308.175262 14.39 311.162537 11.827 321.146912 3.176 336.170288 27.309 353.196259 2.56 374.129517 1.004 401.177795 2.282 429.171539 4.096 END IONS BEGIN IONS TITLE=CCMSLIB00010144732 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144732 SCANS=15008 42.033947 1.351 53.038738 0.285 56.049625 0.591 63.022976 0.939 65.038635 0.869 77.038651 1.178 79.054283 0.24 80.049355 1.159 87.022995 0.674 89.038635 0.66 90.046516 0.344 91.05426 2.424 95.049164 2.009 98.015182 0.249 102.046509 0.357 105.044846 4.006 108.08078 0.335 111.02298 0.444 113.038719 0.472 115.054329 6.703 116.049561 0.806 122.014999 0.258 126.046555 0.614 128.06218 0.842 129.044998 0.577 135.023193 0.222 137.038727 0.753 139.054367 6.113 140.049606 2.354 141.070007 0.595 145.039459 0.793 145.064911 0.311 147.055405 0.576 149.038834 0.382 149.704193 0.328 149.707077 0.432 149.711334 0.525 149.715271 1.977 149.717682 0.995 149.720169 0.598 149.721313 0.231 149.728973 0.35 150.04657 3.635 151.050385 0.659 151.054382 0.749 152.062195 21.108 153.057404 0.743 153.070007 10.574 154.065262 0.386 155.060425 0.324 161.034851 3.277 161.038742 1.065 162.046616 1.485 163.054443 13.901 164.049683 0.971 164.062271 14.975 165.057434 0.239 165.061874 0.491 165.070114 69.331001 165.078278 0.501 165.080612 0.224 166.065277 1.405 166.078003 2.706 167.073029 1.12 167.085861 7.386 168.057281 0.598 168.06839 0.459 169.065094 2.747 173.035187 1.815 173.517227 0.557 173.520676 0.272 173.523026 0.872 173.525955 0.782 173.529236 0.507 174.046753 1.145 175.054688 0.531 176.062363 3.47 177.057602 9.723 177.070251 5.81 178.06546 2.312 178.078079 21.684 179.045547 4.545 179.060684 0.654 179.073318 4.86 179.085983 1.008 180.081223 25.957001 181.076141 0.547 183.080688 0.657 185.038849 0.528 186.046738 0.506 187.054504 1.529 188.049835 0.984 188.062286 0.588 189.057571 0.502 189.066162 1.298 189.07016 2.402 190.065536 23.143 190.078003 0.373 191.045395 1.397 191.07338 10.178 191.085754 1.291 192.066345 3.145 192.068497 1.262 192.081268 12.139 192.093567 0.535 193.089005 16.898001 194.060257 0.316 194.086197 0.258 194.096756 32.84 195.080887 0.518 196.076157 1.482 198.046677 0.227 201.057373 0.284 203.073532 0.983 204.056168 0.253 204.081024 0.313 205.076614 7.583 205.101593 0.315 206.084579 13.88 206.096756 0.789 206.109375 2.275 207.076782 3.857 207.092194 19.888 207.104645 0.602 207.116501 0.525 208.076843 1.163 208.112534 9.081 210.079941 0.424 210.091766 51.507 211.054779 0.578 212.049957 0.415 213.070343 0.397 214.065567 1.065 215.073349 0.771 216.068756 0.5 216.081253 3.912 217.076523 1.065 217.089127 2.331 218.084335 3.135 218.096939 6.182 219.092316 4.433 220.031326 0.371 220.100021 6.377 221.039352 0.242 222.04689 0.919 223.054703 0.34 224.062546 1.527 225.057739 0.293 226.078171 0.789 229.076797 0.345 232.100906 0.527 233.108383 1.626 234.115814 4.574 235.054626 0.238 235.098251 12.153 235.116211 0.255 235.123566 25.434 236.049896 0.278 237.070267 0.478 238.065521 0.752 239.085922 0.637 251.073532 0.297 262.065002 0.288 263.060699 0.317 263.105255 1.651 263.129761 100.0 264.068512 0.353 264.081177 1.137 265.076508 0.744 266.08429 1.069 266.096771 0.23 282.092834 0.477 308.120697 0.995 309.104889 1.752 324.114929 0.498 337.103271 0.493 338.105988 5.229 349.088287 0.627 350.093414 0.909 351.10199 0.531 352.109528 2.052 380.141052 1.691 395.151794 3.18 423.157898 9.173 END IONS BEGIN IONS TITLE=CCMSLIB00010144733 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144733 SCANS=15009 80.049171 1.096 91.054001 0.616 95.04895 0.724 115.054192 0.972 129.045074 0.577 140.049591 2.354 141.070023 0.595 145.039459 0.793 147.055405 0.576 152.062271 5.807 153.070023 10.574 161.034897 3.277 163.054596 2.317 164.062225 0.717 165.070251 25.209999 166.064926 1.096 166.078339 1.14 167.072678 0.936 167.08609 3.425 169.065308 0.926 173.035187 1.815 173.517227 0.557 173.523071 0.872 173.529236 0.507 177.057602 2.498 177.07132 0.969 178.078339 16.191999 179.045609 4.545 179.073608 3.139 179.0867 0.519 180.081329 25.957001 190.065826 23.143 191.045395 1.397 191.073639 10.05 192.066345 3.145 192.081573 11.115 193.089279 9.302 194.096939 9.45 196.076263 1.482 203.074585 0.549 205.07692 7.583 206.084778 13.88 206.10936 0.786 207.076569 1.554 207.092422 15.329 207.115829 0.525 208.077011 1.163 208.112747 3.857 210.092026 13.103 217.089523 1.337 218.097168 1.767 219.092972 3.662 220.100204 2.598 232.101547 0.527 233.108887 1.626 234.116425 3.098 235.098251 12.153 235.12384 20.141001 263.105255 1.651 263.129822 100.0 282.092834 0.477 308.120697 0.995 309.104889 1.752 324.114929 0.498 337.103271 0.493 338.105988 5.229 349.088287 0.627 350.093414 0.909 351.10199 0.531 352.109528 2.052 380.141052 1.691 395.151794 3.18 423.157898 9.173 END IONS BEGIN IONS TITLE=CCMSLIB00010144734 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144734 SCANS=15010 80.049171 4.222 91.054001 2.374 95.04895 2.789 115.054192 3.743 129.045074 2.223 140.049591 9.07 141.070023 2.292 145.039459 3.056 147.055405 2.221 152.062271 22.370001 153.070023 40.736 161.034897 12.625 163.054596 8.927 164.062225 2.761 165.070251 97.122002 166.064926 4.222 166.078339 4.392 167.072678 3.606 167.086151 13.196 169.065308 3.566 173.035187 6.99 173.52269 3.119 173.529236 1.952 177.057602 9.622 177.07132 3.735 178.078323 62.379002 179.045609 17.507999 179.073608 12.094 179.0867 2.001 180.081345 100.0 190.065842 89.158997 191.045029 1.852 191.073639 38.719002 192.066345 12.115 192.081619 42.821999 193.08934 35.838001 194.097137 36.407001 196.076263 5.71 203.074585 2.114 205.07692 29.215 206.084808 53.473 207.076675 5.986 207.092728 59.056999 208.077011 4.48 208.113235 6.147 210.092361 33.216999 217.089523 5.151 218.097641 4.916 219.092972 14.108 220.100952 6.173 232.101547 2.03 233.109039 6.266 234.116623 11.936 235.12413 6.694 282.092834 1.839 308.120697 3.834 309.104889 6.749 324.114929 1.92 337.103271 1.898 349.088287 2.417 351.10199 2.046 352.110382 3.032 END IONS BEGIN IONS TITLE=CCMSLIB00010144735 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144735 SCANS=15011 173.517258 0.557 173.522903 0.835 178.078873 0.478 191.04509 1.048 192.080734 0.63 193.08905 0.752 194.09671 2.047 206.108902 0.48 207.076416 1.22 207.092209 8.646 207.115936 0.458 208.112656 1.606 210.091827 5.695 218.097397 0.809 220.099838 1.595 234.116547 0.764 235.098206 8.58 235.12384 11.891 263.105377 1.651 263.129761 100.0 338.105774 3.493 352.109894 0.78 380.140594 0.755 395.151703 2.132 423.157928 9.173 END IONS BEGIN IONS TITLE=CCMSLIB00010144736 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144736 SCANS=15012 165.070404 0.799 167.085724 0.743 173.517181 0.714 173.52359 1.281 178.0784 1.205 180.081116 1.834 190.065475 1.072 191.045761 2.054 192.081604 1.961 193.089035 2.591 194.096695 8.659 206.084213 1.229 206.109634 1.155 207.092224 20.558001 207.115738 0.772 208.112595 5.67 210.091888 19.263 218.096725 2.598 220.099945 3.82 233.108521 1.042 234.116028 2.768 235.098282 17.865999 235.123825 29.608999 263.105072 1.675 263.129883 100.0 338.10614 7.687 350.093414 1.336 352.109039 3.017 380.141235 2.486 395.151855 4.675 423.157806 5.732 END IONS BEGIN IONS TITLE=CCMSLIB00010144737 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144737 SCANS=15013 80.049171 4.222 91.054001 2.374 95.04895 2.789 115.054192 3.743 129.045074 2.223 140.049591 9.07 141.070023 2.292 145.039459 3.056 147.055405 2.221 152.062302 22.370001 153.070007 40.736 161.034988 12.625 163.054596 8.927 164.062225 2.761 165.070267 97.122002 166.064926 4.222 166.078339 4.392 167.072678 3.606 167.086136 13.196 169.065308 3.566 173.035187 6.99 173.529236 1.952 177.057739 9.622 177.07132 3.735 178.078354 62.379002 179.045639 17.507999 179.073608 12.094 179.0867 2.001 180.081375 100.0 190.065903 89.158997 191.045029 1.852 191.073715 38.719002 192.066498 12.115 192.081665 42.821999 193.089386 35.838001 194.097214 36.407001 196.076263 5.71 203.074585 2.114 205.076996 29.215 206.084839 53.473 207.076675 5.986 207.092789 59.056999 208.077011 4.48 208.113235 6.147 210.092438 33.216999 217.089523 5.151 218.097641 4.916 219.093048 14.108 220.100952 6.173 232.101547 2.03 233.109039 6.266 234.116623 11.936 235.12413 6.694 282.092834 1.839 308.120697 3.834 309.104889 6.749 324.114929 1.92 337.103271 1.898 349.088287 2.417 351.10199 2.046 352.110382 3.032 END IONS BEGIN IONS TITLE=CCMSLIB00010144738 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144738 SCANS=15014 173.522903 0.835 178.078873 0.478 191.04509 1.048 192.080734 0.63 193.08905 0.752 194.09671 2.047 206.108902 0.48 207.076416 1.22 207.092224 8.646 207.115936 0.458 208.112656 1.606 210.091904 5.695 218.097397 0.809 220.099838 1.595 234.116547 0.764 235.098221 8.58 235.123871 11.891 263.105377 1.651 263.129791 100.0 338.105774 3.493 352.109894 0.78 380.140594 0.755 395.151703 2.132 423.15799 9.173 END IONS BEGIN IONS TITLE=CCMSLIB00010144739 PEPMASS=441.167 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=MCE-DRUG NAME=candesartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144739 SCANS=15015 165.070404 0.799 167.085724 0.743 173.52359 1.281 178.0784 1.205 180.081116 1.834 190.065475 1.072 191.045761 2.054 192.081604 1.961 193.089035 2.591 194.09671 8.659 206.084213 1.229 206.109634 1.155 207.092255 20.558001 207.115738 0.772 208.112595 5.67 210.091904 19.263 218.096725 2.598 220.100143 3.82 233.108521 1.042 234.116028 2.768 235.098328 17.865999 235.123856 29.608999 263.105072 1.675 263.129944 100.0 338.106171 7.687 350.093414 1.336 352.109039 3.017 380.141235 2.486 395.151855 4.675 423.158051 5.732 END IONS BEGIN IONS TITLE=CCMSLIB00010144745 PEPMASS=369.094 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=MCE-DRUG NAME=PYRITINOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144745 SCANS=15021 41.009483 0.206 41.026047 0.106 41.038666 0.173 42.033924 1.632 43.017937 1.719 50.015179 0.093 51.022987 4.01 52.018246 0.099 52.030827 0.177 53.038643 4.426 54.033897 0.249 54.046474 0.311 55.017906 0.195 55.054287 2.921 56.049561 0.258 63.022964 0.211 65.038612 4.376 66.046432 0.983 67.041679 1.558 67.05426 2.065 68.013191 0.099 68.049507 0.527 69.069931 0.118 77.038597 1.788 78.033836 1.227 78.046463 0.273 79.041687 0.42 79.054245 7.798 80.0495 7.889 80.062164 0.094 81.033524 0.577 81.057327 6.642 81.059448 0.093 81.069939 0.097 82.041397 0.145 82.065163 2.146 83.049171 0.551 84.044449 0.092 89.03862 0.092 90.046539 0.093 91.041672 0.458 91.054268 0.133 92.049515 4.289 93.057373 0.401 94.06517 7.47 95.049179 6.216 95.072998 0.555 96.002945 0.146 96.044418 2.825 96.080795 3.324 97.010666 0.44 104.049553 0.156 105.044792 0.871 105.057365 0.117 106.06517 32.061001 106.068909 0.32 107.07299 14.598 107.077339 0.131 108.044449 0.811 108.080811 1.437 109.052284 0.665 110.060127 2.081 111.02636 0.303 112.039413 0.219 121.010689 0.245 122.057625 0.09 122.06012 4.24 123.013733 0.376 123.067932 9.127 123.070145 0.089 124.0672 0.107 124.070335 0.24 124.073067 0.091 124.075745 47.139 124.07795 0.916 124.080574 0.391 124.083725 0.654 124.097214 0.322 126.055 0.944 128.982773 0.095 134.060165 2.914 135.068008 19.275999 135.070297 0.106 135.073929 0.086 136.021667 0.149 136.039536 0.168 136.075851 3.896 137.029404 0.139 137.083725 0.556 138.037292 0.844 138.055115 7.724 138.058304 0.103 149.713547 0.298 149.716232 0.407 149.719421 0.18 150.055115 1.851 152.063431 0.162 152.07077 23.496 152.078049 0.167 153.049362 0.648 153.055435 0.5 153.071228 0.498 153.078583 100.0 153.085892 0.589 153.087952 0.238 153.10202 0.644 153.107727 0.748 153.11618 0.279 154.050034 0.611 154.065216 0.117 154.085678 0.218 164.016678 0.277 165.02449 0.218 166.032379 5.101 167.040207 0.465 168.048218 1.838 168.065826 0.122 170.081543 0.428 170.963974 0.3 173.521606 0.137 173.52478 0.275 184.043076 0.921 186.058792 3.146 198.004532 1.213 198.09166 0.157 199.012344 6.96 200.020233 4.26 201.0289 0.209 217.023148 11.436 218.03093 1.547 230.967407 0.365 268.120972 0.571 269.129456 0.509 287.139648 0.525 299.085632 0.34 333.072815 1.349 351.083527 2.985 369.094147 9.613 END IONS BEGIN IONS TITLE=CCMSLIB00010144746 PEPMASS=369.094 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=MCE-DRUG NAME=PYRITINOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144746 SCANS=15022 41.009483 0.206 65.038483 0.237 79.054031 0.619 81.057182 0.306 92.049416 0.994 94.065056 0.244 96.08075 0.832 106.06517 6.728 107.072929 7.887 108.080597 0.253 109.052277 0.225 110.060135 0.278 122.060089 0.922 123.067963 6.396 124.075768 41.834 124.084129 0.654 124.097214 0.322 134.060272 1.538 135.068039 19.275999 136.075897 3.896 137.083725 0.556 138.055176 7.721 150.055542 0.24 152.070831 17.382 153.049362 0.648 153.055435 0.5 153.078674 100.0 153.10202 0.644 153.107727 0.748 153.11618 0.279 154.085678 0.218 166.032532 2.537 167.040222 0.465 168.048218 1.838 170.081543 0.428 170.963974 0.3 173.52562 0.266 184.043076 0.921 186.058792 3.146 198.005005 0.295 199.01239 6.96 200.020264 4.26 201.0289 0.209 217.023148 11.436 218.03093 1.547 230.967407 0.365 268.120972 0.571 269.129456 0.509 287.139648 0.525 299.085632 0.34 333.072815 1.349 351.083527 2.985 369.094147 9.613 END IONS BEGIN IONS TITLE=CCMSLIB00010144747 PEPMASS=369.094 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=MCE-DRUG NAME=PYRITINOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144747 SCANS=15023 65.038483 0.397 79.054031 1.037 81.057182 0.513 92.049416 1.665 94.065056 0.409 96.080704 1.393 106.065109 11.27 107.072929 13.212 108.080597 0.424 109.052277 0.377 110.060135 0.466 122.060089 1.544 123.06794 10.714 124.075752 70.079002 124.084129 1.096 124.097214 0.539 134.060226 2.576 135.068039 32.290001 136.075882 6.526 138.055161 12.934 150.055542 0.403 152.070862 22.666 153.049454 0.706 153.055389 0.515 153.07872 100.0 153.102036 0.529 153.107773 0.677 166.032608 4.249 167.040405 0.779 168.048386 2.302 170.963974 0.503 198.005997 0.481 199.012711 1.121 200.020676 1.157 END IONS BEGIN IONS TITLE=CCMSLIB00010144748 PEPMASS=369.094 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=MCE-DRUG NAME=PYRITINOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144748 SCANS=15024 96.080833 0.402 106.065361 1.522 107.073006 0.198 123.068146 0.748 124.075859 4.833 134.060272 0.943 135.068115 1.284 136.075974 0.411 137.083771 0.556 138.055511 0.308 152.070816 17.382 153.049332 0.648 153.055359 0.5 153.078644 100.0 153.10202 0.644 153.107681 0.748 153.11618 0.279 166.032425 0.898 167.040009 0.381 168.048126 1.838 184.042984 0.921 186.058838 1.67 198.004227 0.295 199.01236 6.96 200.020203 4.26 217.023163 7.577 218.030991 1.547 230.967728 0.365 268.121094 0.571 269.129517 0.509 299.085907 0.34 333.072571 0.428 351.083771 0.708 369.093964 1.058 END IONS BEGIN IONS TITLE=CCMSLIB00010144749 PEPMASS=369.094 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=MCE-DRUG NAME=PYRITINOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144749 SCANS=15025 41.009483 0.432 106.065422 0.816 124.075821 2.045 134.06044 0.716 137.083679 0.893 152.070816 33.092999 153.049332 0.715 153.05571 0.431 153.078659 100.0 153.107803 0.708 154.085678 0.457 166.032349 1.297 168.048141 2.321 170.081543 0.896 173.52562 0.557 184.043213 1.47 186.058777 6.585 198.004791 0.519 199.01239 12.644 200.020264 7.216 201.0289 0.437 217.023148 23.941 218.030853 3.073 230.966904 0.476 268.120819 1.191 269.129303 0.555 287.139648 1.099 299.085297 0.603 333.072906 2.825 351.083466 6.25 369.094177 20.125 END IONS BEGIN IONS TITLE=CCMSLIB00010144750 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144750 SCANS=15026 41.03867 0.282 42.033905 5.782 43.041729 0.605 43.135952 0.61 44.049538 0.992 47.527721 0.207 51.022972 1.408 53.038628 0.555 54.033871 12.315 55.017906 0.214 55.054279 4.685 56.013149 2.175 56.049515 7.525 57.057335 1.362 58.06525 0.513 63.022945 0.365 64.030754 0.264 65.038574 1.452 67.041672 0.548 68.013092 0.263 68.049477 3.051 69.044724 14.22 70.065094 24.591999 72.044388 0.398 72.080788 0.737 77.038567 1.087 78.04644 0.346 79.054207 2.455 80.049469 5.641 81.044731 0.452 82.028732 5.534 82.052551 0.644 82.065117 18.922001 83.060394 2.036 83.072922 0.502 84.044373 1.98 84.080742 3.344 87.055298 0.27 91.041679 0.289 91.05423 1.679 92.02565 1.101 92.049469 0.366 93.033485 0.383 93.057312 0.601 93.069839 0.234 94.065132 0.359 95.049133 6.302 95.06041 0.519 96.044411 0.299 96.080742 0.528 97.07605 6.054 98.083786 1.542 98.096405 1.123 100.075745 0.287 103.054237 0.704 104.049477 2.934 105.044701 1.013 105.05732 0.416 105.069969 0.231 106.065125 3.706 107.049133 2.427 108.044403 4.47 109.0522 0.249 109.064751 0.216 110.060249 0.178 111.044037 0.601 111.055298 2.401 111.091675 0.579 115.054298 0.225 116.049606 0.231 117.05735 0.624 118.065147 1.122 119.036644 0.244 119.049271 0.255 119.06041 0.81 119.072914 0.214 120.044418 4.715 120.080795 0.588 121.052261 1.019 121.064774 1.671 122.060051 0.439 123.067886 0.494 130.065186 1.456 131.04921 0.391 131.060425 5.983 131.072968 0.314 132.044434 4.66 132.068253 1.336 132.080841 0.657 133.052231 1.545 134.060043 6.735 134.096405 0.784 135.068283 0.379 135.080597 0.431 136.075592 0.422 139.08667 8.146 141.065964 5.152 144.044403 0.192 144.080902 0.177 145.052322 0.188 145.076172 0.548 146.060104 1.425 146.083878 1.397 147.055328 1.399 147.067932 0.53 147.091797 0.187 148.07579 4.065 149.703278 0.277 149.706039 0.23 149.709641 0.478 149.712463 0.276 149.71579 0.858 149.718018 0.504 149.719406 0.248 149.721741 0.492 149.728683 0.35 150.091461 2.694 157.07608 0.682 158.060104 1.816 159.055374 0.492 159.06813 0.318 159.091766 2.817 160.063217 3.798 160.075775 0.515 161.070999 0.666 161.107422 0.445 162.07872 0.248 162.091446 8.298 168.07692 8.421 171.091873 0.217 173.071106 0.547 173.52121 0.58 173.523987 0.614 173.526031 0.403 173.527267 0.576 174.078979 0.6 174.091705 0.928 174.115585 0.476 175.086777 19.083 177.102417 2.017 189.102402 4.496 190.096878 0.239 190.100098 0.467 190.110214 100.0 190.120468 0.716 190.122864 0.18 191.117706 0.562 193.133621 0.958 196.097504 0.453 196.099823 0.413 196.108246 68.785004 196.11882 0.373 203.11821 1.627 204.125916 0.692 205.133865 48.277 217.134811 0.392 219.149689 9.049 231.149719 0.685 232.144913 1.979 233.138153 0.381 233.165222 37.618999 233.192673 0.363 239.151001 0.389 247.16832 2.657 248.176208 3.125 388.235138 29.187 END IONS BEGIN IONS TITLE=CCMSLIB00010144751 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144751 SCANS=15027 42.033909 7.125 43.135952 1.679 54.033813 3.099 55.054264 2.053 56.0495 4.469 58.06525 1.411 69.044632 3.055 70.065071 59.792 72.080826 1.356 82.028725 6.079 82.065071 27.282 83.060539 1.239 84.044334 5.446 84.080742 9.199 96.080688 1.453 97.076027 7.161 98.083649 1.922 98.096405 3.088 106.065117 2.924 111.055206 2.837 111.091621 1.312 118.065132 3.086 120.044456 3.93 121.052261 2.803 121.064682 2.657 133.052063 1.073 134.060043 9.399 134.096436 1.092 135.068542 1.042 135.080704 1.185 136.075439 1.162 139.086716 16.374001 141.065964 14.172 145.076462 1.111 146.083908 2.531 147.068054 1.448 148.076141 2.214 150.091461 7.41 159.091766 1.181 162.091522 22.825001 168.076889 15.947 173.521118 1.595 173.528214 1.586 174.091782 2.553 174.11586 1.115 175.087006 5.842 177.102402 5.548 189.102295 2.27 190.110352 100.0 191.117538 1.547 193.133621 2.635 196.108398 62.932999 203.11821 4.475 205.134003 80.628998 217.134811 1.079 219.149689 24.889999 231.149719 1.884 232.145447 1.723 233.138153 1.047 233.165451 38.971001 233.192673 0.999 239.151001 1.069 247.16832 7.309 248.176208 8.595 388.235138 80.281998 END IONS BEGIN IONS TITLE=CCMSLIB00010144752 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144752 SCANS=15028 42.03389 7.125 54.033813 3.099 55.054264 2.053 56.049484 4.469 58.06525 1.411 69.044632 3.055 70.065056 59.792 72.080826 1.356 82.028725 6.079 82.065063 27.282 83.060539 1.239 84.044273 5.446 84.080727 9.199 96.080643 1.161 97.076012 7.161 98.083649 1.922 98.09642 3.088 106.065117 2.924 111.055206 2.837 111.091621 1.312 118.065102 3.086 120.044456 3.93 121.052261 2.803 121.064568 2.657 133.052063 1.073 134.060059 9.399 134.096436 1.092 135.068542 1.042 135.080856 1.109 136.075439 1.162 139.086685 16.374001 141.065887 10.658 145.076462 1.111 146.083908 2.531 147.068054 1.448 148.076035 2.214 150.091385 7.41 159.091766 1.181 162.091431 22.825001 168.076843 15.947 173.528214 1.586 174.091766 2.553 174.11586 1.115 175.086914 5.842 177.102371 5.548 189.102219 2.27 190.110229 100.0 196.108231 27.789 203.118118 4.475 205.133865 27.59 232.145386 1.09 233.1651 4.003 247.167603 1.179 END IONS BEGIN IONS TITLE=CCMSLIB00010144753 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144753 SCANS=15029 43.135952 2.091 141.065857 2.568 173.521545 1.804 190.110855 2.887 193.133789 3.168 196.108292 19.01 205.13382 17.964001 219.149567 31.003 231.149689 1.637 233.165283 33.214001 247.168365 7.359 248.176208 10.707 388.235138 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144754 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144754 SCANS=15030 42.033989 1.853 56.049534 2.245 70.065086 39.159 82.065102 11.099 84.044464 3.031 84.080757 11.403 96.080727 1.802 97.07608 2.517 98.096397 3.751 118.065193 1.608 121.064903 1.621 134.060013 2.918 135.080566 1.469 139.086761 19.204 141.06604 17.576 148.076309 1.731 150.091522 8.365 162.09166 20.472 168.076965 9.859 173.520721 1.978 174.091827 1.583 175.087524 1.288 177.102463 4.251 189.102463 1.328 190.110489 85.095001 191.117538 1.919 193.133438 3.268 196.10849 78.053001 203.118332 4.321 205.134094 100.0 217.134811 1.339 219.149887 17.729 231.149734 2.336 232.145493 2.136 233.138153 1.298 233.165604 48.334 233.192673 1.239 239.151001 1.325 247.168411 9.065 END IONS BEGIN IONS TITLE=CCMSLIB00010144755 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144755 SCANS=15031 42.033951 7.125 54.033882 3.099 55.054264 2.053 56.049526 4.469 58.06525 1.411 69.044708 3.055 70.065125 59.792 72.080826 1.356 82.028755 6.079 82.065132 27.282 83.060539 1.239 84.044365 5.446 84.080803 9.199 96.080643 1.161 97.076073 7.161 98.083649 1.922 98.09642 3.088 106.065117 2.924 111.055206 2.837 111.091621 1.312 118.065102 3.086 120.044456 3.93 121.052269 2.803 121.064713 2.657 133.052063 1.073 134.060074 9.399 134.096436 1.092 135.068542 1.042 135.080856 1.109 136.075439 1.162 139.0867 16.374001 141.065933 10.658 145.076462 1.111 146.084061 2.531 147.068054 1.448 148.076035 2.214 150.091431 7.41 159.091766 1.181 162.091492 22.825001 168.076889 15.947 174.091766 2.553 174.11586 1.115 175.087021 5.842 177.102432 5.548 189.102356 2.27 190.110245 100.0 196.108261 27.789 203.118027 4.475 205.133835 27.59 232.145386 1.09 233.164932 4.003 247.167603 1.179 END IONS BEGIN IONS TITLE=CCMSLIB00010144756 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144756 SCANS=15032 43.135952 2.091 141.065857 2.568 173.521545 1.804 190.110855 2.887 193.133987 3.168 196.108505 19.01 205.134018 17.964001 219.149704 31.003 231.149689 1.637 233.165527 33.214001 247.168442 7.359 248.176346 10.707 388.23526 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144757 PEPMASS=388.234 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=MCE-DRUG NAME=urapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144757 SCANS=15033 42.033989 1.853 56.049534 2.245 70.065132 39.159 82.065125 11.099 84.044464 3.031 84.080811 11.403 96.080727 1.802 97.07608 2.517 98.096497 3.751 118.065193 1.608 121.064903 1.621 134.060013 2.918 135.080566 1.469 139.086792 19.204 141.066055 17.576 148.076309 1.731 150.091492 8.365 162.091675 20.472 168.077026 9.859 173.520325 1.919 174.091827 1.583 175.087524 1.288 177.102463 4.251 189.102463 1.328 190.110504 85.095001 191.117538 1.919 193.133698 3.268 196.108505 78.053001 203.118256 4.321 205.134094 100.0 217.134811 1.339 219.149826 17.729 231.149734 2.336 232.145493 2.136 233.138153 1.298 233.165619 48.334 233.192673 1.239 239.151001 1.325 247.16832 9.065 END IONS BEGIN IONS TITLE=CCMSLIB00010144758 PEPMASS=412.205 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=MCE-DRUG NAME=ACETOPHENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144758 SCANS=15034 41.026085 1.161 41.03867 1.237 42.033913 23.497999 42.787399 0.178 43.017925 6.387 43.041725 0.578 43.05431 1.02 44.049557 2.997 45.033569 35.556999 50.015182 0.264 54.033871 1.232 55.029125 0.498 55.041702 0.852 55.523041 0.167 56.049522 21.799999 57.057339 2.208 58.06517 13.175 62.015167 0.218 63.02298 0.228 67.041672 0.402 68.049477 2.819 69.033485 0.24 69.044716 6.089 69.05732 0.187 70.065117 49.674999 70.067375 0.563 71.072952 0.705 72.04438 1.491 72.080772 1.989 74.015099 0.908 75.022942 0.43 76.030754 0.698 80.049515 0.185 81.044708 0.265 82.052559 0.765 82.065132 2.421 83.060371 20.280001 83.062576 0.313 84.080734 1.119 85.076103 0.162 86.01516 0.196 86.060074 2.082 86.096268 0.567 87.022903 0.507 88.075752 0.183 97.076065 10.873 98.015121 1.27 98.060242 0.181 98.080116 0.346 98.083878 61.790001 98.086945 0.635 98.096375 3.45 99.022964 0.526 99.091721 0.825 100.030792 0.347 100.075706 33.417999 100.079323 0.323 100.099464 0.222 100.112091 0.649 102.046341 0.226 109.010597 0.215 110.015099 0.402 111.022934 0.471 111.091736 0.49 112.099564 1.915 113.107368 3.783 122.015175 0.675 123.022995 0.482 124.030815 0.443 125.107445 0.198 126.046463 0.703 126.11515 0.315 128.094467 2.919 141.102417 0.369 141.138565 0.507 142.110336 0.242 143.104706 0.342 143.107727 0.164 143.111343 0.749 143.117981 100.0 143.124191 0.601 143.131226 0.378 145.06488 0.267 148.03096 0.174 149.038666 0.681 149.702438 0.208 149.709274 0.398 149.71579 0.898 149.717911 0.298 149.72374 0.372 149.730896 0.216 150.046524 5.881 151.054337 1.831 152.058517 0.175 152.062149 8.829 153.057358 4.585 153.069946 1.684 163.054443 0.412 164.062241 0.236 165.070023 1.499 166.06543 0.173 167.07309 2.041 169.064972 2.636 170.060318 0.67 171.140717 0.471 171.149307 92.067001 171.158051 0.718 173.521362 0.208 173.523727 0.584 173.526077 0.327 173.529907 0.491 174.046753 0.298 176.062241 0.778 177.057449 0.7 178.065323 9.511 179.060669 0.634 179.063599 0.34 179.073105 49.116001 179.077881 0.186 179.082321 0.25 180.080948 15.389 184.034317 0.356 191.073151 0.447 192.080887 1.135 193.088806 0.501 194.096573 0.667 196.075851 0.531 203.073288 0.261 204.08107 0.663 206.060226 1.942 206.071747 0.242 208.034439 0.566 210.037506 2.661 211.045288 8.8 211.06311 1.619 212.053116 13.66 220.076141 0.176 221.083755 0.542 222.078751 0.446 222.081299 0.238 222.091599 59.237999 222.101837 0.316 222.104263 0.384 223.095078 0.219 226.068817 0.255 235.045502 0.411 236.053085 3.143 238.086502 0.232 239.07753 0.808 240.085083 0.358 254.063553 44.393002 254.079071 0.304 255.067337 0.189 412.207245 4.065 END IONS BEGIN IONS TITLE=CCMSLIB00010144759 PEPMASS=412.205 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=MCE-DRUG NAME=ACETOPHENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144759 SCANS=15035 42.033829 2.315 56.049385 5.639 70.064934 58.462002 84.080589 5.757 86.096268 3.668 97.076042 3.334 98.083694 35.901001 98.096191 7.142 100.075531 53.514999 113.107315 5.201 128.094254 5.259 141.138565 3.277 143.104706 2.211 143.117889 100.0 143.131226 2.441 171.14946 86.362 173.522995 3.629 173.529907 3.172 212.053772 2.666 222.091919 10.72 239.07753 5.225 240.085083 2.316 254.064148 11.186 412.207245 26.275999 END IONS BEGIN IONS TITLE=CCMSLIB00010144760 PEPMASS=412.205 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=MCE-DRUG NAME=ACETOPHENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144760 SCANS=15036 42.033829 3.512 56.049385 8.555 70.064941 88.694 84.080643 8.735 86.096504 3.899 97.076042 5.058 98.08371 54.466 98.096207 10.835 100.075546 81.189003 113.10743 7.89 128.094162 7.978 141.138504 4.582 143.11792 100.0 171.149475 29.493999 173.522995 5.505 212.053772 4.045 222.091919 16.263 239.077026 7.927 254.064011 11.872 END IONS BEGIN IONS TITLE=CCMSLIB00010144761 PEPMASS=412.205 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=MCE-DRUG NAME=ACETOPHENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144761 SCANS=15037 143.117737 13.316 171.149368 100.0 173.529358 9.205 412.207245 76.250999 END IONS BEGIN IONS TITLE=CCMSLIB00010144762 PEPMASS=412.205 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=MCE-DRUG NAME=ACETOPHENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144762 SCANS=15038 70.064903 22.098 84.080498 3.492 86.096107 3.668 98.083664 16.334 98.096169 6.117 100.0755 25.783001 113.10717 4.022 128.094421 3.25 141.138626 3.277 143.104706 2.211 143.117874 100.0 143.131226 2.441 171.14949 86.362 173.530472 3.088 239.078308 3.394 240.085083 2.316 254.06424 11.186 END IONS BEGIN IONS TITLE=CCMSLIB00010144763 PEPMASS=1664.5 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=MCE-DRUG NAME=thiostrepton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)C([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)C([C@@H](C)CC)NC2C=Cc3c(nc(cc3[C@H](C)O)C(=O)O[C@@H]4C)C2O)n1)C(N)=O INCHI=InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39?,45+,47?,48?,49-,51?,52+,53+,71+,72+/m0/s1 INCHIAUX=NSFFHOGKXHRQEW-HYHNWAPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144763 SCANS=15039 149.716888 19.982 173.522171 100.0 173.526733 96.227997 END IONS BEGIN IONS TITLE=CCMSLIB00010144764 PEPMASS=439.186 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=MCE-DRUG NAME=suxibuzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144764 SCANS=15040 40.028122 0.296 41.038654 1.882 43.017834 0.782 45.033379 1.881 50.015133 0.41 51.022972 13.742 53.038609 1.878 55.017773 15.102 55.054222 3.983 57.069893 6.159 65.038544 3.491 67.054169 2.043 69.033485 0.326 69.069756 2.299 71.085442 0.7 73.028236 13.596 77.038567 8.196 79.054192 5.156 81.069824 7.708 83.085495 0.826 91.054222 1.392 92.049416 4.602 93.033463 0.715 93.057228 1.382 94.065033 10.517 95.049126 22.893999 97.064705 2.723 101.02327 12.319 103.05423 0.855 104.049454 33.43 105.033539 0.58 105.044716 2.831 106.065094 13.175 109.064819 4.189 111.04409 1.987 111.080521 0.997 115.054298 0.615 117.05732 0.793 118.065125 15.321 119.07296 0.933 120.044395 5.942 120.080811 5.048 128.049454 2.01 130.065186 6.587 131.06041 0.374 131.073029 5.251 132.044479 6.064 132.080811 3.563 133.052246 1.456 134.060135 3.803 142.065094 0.501 143.072998 0.601 144.044464 0.325 144.080887 1.653 145.088684 1.747 145.101471 0.727 146.06012 14.643 146.096313 0.98 147.068085 0.339 148.075775 1.65 148.112122 0.958 149.707092 0.31 149.710236 0.368 149.712875 0.684 149.715897 2.045 149.719269 1.176 149.721313 0.356 149.723541 0.297 150.046631 0.311 152.062088 0.441 158.060135 1.68 158.096512 0.88 159.067795 1.305 160.075958 2.812 160.112183 100.0 160.12001 0.786 162.055099 1.653 162.127884 12.679 165.070175 0.289 166.065323 0.754 167.073074 1.174 168.080933 1.233 169.088715 0.42 170.060226 0.524 172.075836 1.13 172.112442 2.169 173.083786 0.652 173.521469 0.353 173.5242 1.184 173.526657 0.478 174.055313 5.771 174.128036 1.726 179.073166 0.402 182.084106 0.784 184.075867 0.633 184.112396 0.616 186.091522 1.089 187.099304 0.464 188.107315 3.672 190.123047 2.359 195.091949 1.434 200.107254 3.552 202.122803 47.501999 204.081177 0.302 205.076294 1.099 206.084137 1.197 206.11763 0.793 207.092148 2.075 208.100098 4.124 209.107864 1.709 211.087067 5.546 216.102173 0.407 219.091995 0.439 221.107819 0.627 223.086914 0.63 228.102219 2.813 232.099899 0.419 233.107666 0.427 237.103058 1.522 245.107697 0.804 251.155289 2.457 253.097336 1.368 265.097321 0.703 265.170258 0.376 267.113007 21.155001 275.154694 0.504 279.149567 3.634 281.165131 0.925 293.165039 4.579 303.149475 1.612 309.118317 0.735 309.160156 63.514 321.159943 44.591999 339.170471 12.281 421.175049 1.894 439.186127 2.814 END IONS BEGIN IONS TITLE=CCMSLIB00010144765 PEPMASS=439.186 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=MCE-DRUG NAME=suxibuzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144765 SCANS=15041 43.017769 0.837 45.033379 2.013 53.038483 0.703 55.017727 16.164 55.054146 3.867 57.069782 2.365 65.038429 2.771 67.05407 1.55 69.069687 2.46 71.085442 0.75 73.028236 14.553 77.038857 0.691 79.054115 2.775 81.069725 3.711 83.085373 0.704 91.054253 0.869 92.049294 4.303 93.033424 0.764 93.057121 1.479 94.064972 11.257 95.049019 9.073 97.064651 2.915 101.02327 13.186 104.049385 21.77 105.033661 0.621 105.044724 1.024 106.065063 14.102 109.064819 1.5 111.044075 2.127 111.080566 1.034 118.065094 15.734 119.072914 0.934 120.04438 6.361 120.080849 3.988 130.065216 7.05 131.073044 5.621 132.044525 6.491 132.08078 3.814 133.052185 1.559 134.060165 4.07 143.073013 0.643 144.080963 1.769 145.08873 1.87 145.101532 0.779 146.060181 15.674 146.095886 0.801 148.075836 0.636 148.112152 1.026 158.060135 0.727 158.096527 0.942 159.067352 0.622 160.076218 3.009 160.112259 100.0 162.05513 1.77 162.127945 13.571 168.080978 0.842 172.075745 0.624 172.11261 2.322 173.525818 1.21 174.055405 6.177 174.128159 1.285 188.107605 2.414 190.123276 2.296 195.09201 1.34 200.107254 1.257 202.122787 50.845001 207.092468 1.887 208.100296 4.415 209.108185 1.829 211.087189 5.936 221.107925 0.671 228.102463 1.468 237.103668 1.147 251.155609 2.63 253.097183 1.464 265.097168 0.752 267.112976 19.872999 279.149597 3.89 293.165009 4.901 303.149628 0.834 309.118317 0.787 309.160156 67.984001 321.159973 47.73 339.170471 13.145 421.175049 2.027 439.186127 3.012 END IONS BEGIN IONS TITLE=CCMSLIB00010144766 PEPMASS=439.186 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=MCE-DRUG NAME=suxibuzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144766 SCANS=15042 43.017769 0.837 45.033379 2.013 53.038483 0.703 55.017727 16.164 55.054096 3.867 57.069782 2.365 65.038429 2.771 67.05407 1.55 69.069687 2.46 71.085442 0.75 73.028229 14.553 77.038857 0.691 79.054115 2.775 81.069725 3.711 91.054253 0.869 92.049294 4.303 93.033424 0.764 93.057121 1.479 94.064972 11.257 95.049019 9.073 97.064651 2.915 101.023224 13.186 104.049385 21.77 105.033661 0.621 105.044724 1.024 106.065063 14.102 109.064819 1.5 111.044075 2.127 118.065079 15.734 119.072914 0.934 120.04438 6.361 120.080849 3.988 130.065216 7.05 131.073044 5.621 132.044525 6.491 132.08078 3.814 133.052185 1.559 134.060165 4.07 143.073013 0.643 144.080963 1.769 145.08873 1.87 145.101532 0.779 146.060196 15.674 146.095886 0.801 148.075836 0.636 148.112152 1.026 158.060135 0.727 158.096527 0.942 159.067352 0.622 160.076309 3.009 160.112305 100.0 162.05513 1.77 162.127945 13.571 168.080978 0.842 172.075745 0.624 172.11261 2.322 173.526291 1.21 174.055405 6.177 174.128616 0.68 188.107605 2.414 190.123276 2.296 195.09201 1.34 200.107513 1.245 202.122223 0.636 207.092468 1.887 208.100296 4.415 209.108185 1.829 211.087357 5.936 221.107925 0.671 237.103668 1.147 251.155609 2.63 309.161804 1.367 END IONS BEGIN IONS TITLE=CCMSLIB00010144767 PEPMASS=439.186 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=MCE-DRUG NAME=suxibuzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144767 SCANS=15043 101.023392 7.751 111.080475 2.033 160.112213 42.653 174.128159 1.744 202.122818 100.0 211.086761 1.671 228.102676 1.742 253.097 1.776 267.113007 25.089001 279.14978 4.304 293.16507 9.122 309.118317 1.548 309.160248 89.714996 321.160065 93.874001 339.170502 25.853001 421.175049 3.987 439.186127 5.924 END IONS BEGIN IONS TITLE=CCMSLIB00010144768 PEPMASS=439.186 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=MCE-DRUG NAME=suxibuzone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144768 SCANS=15044 55.054398 1.073 73.02832 1.171 83.085373 1.036 101.023293 12.365 111.080673 1.276 118.065369 1.093 146.060059 1.472 160.076004 1.868 160.112167 57.870998 173.525269 1.519 174.127914 1.891 200.10701 1.848 202.122742 58.698002 211.086746 1.985 228.102325 2.16 253.097305 2.153 265.097168 1.107 267.112946 29.231001 279.149506 5.722 293.164978 7.209 303.149628 1.227 309.160065 100.0 321.159821 47.257 339.17038 9.458 END IONS BEGIN IONS TITLE=CCMSLIB00010144774 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144774 SCANS=15050 43.017918 4.728 51.023014 1.75 55.017696 6.538 55.054302 2.022 65.038544 5.752 67.054245 2.085 69.069916 1.537 73.028183 8.461 74.015076 1.853 77.038521 7.942 78.046371 3.789 79.054199 4.978 81.069862 3.595 87.022858 2.271 91.054192 24.943001 93.069801 5.638 95.049126 8.529 95.085533 3.094 98.015076 1.892 101.02314 19.273001 102.046356 3.391 103.054199 7.676 104.061981 5.612 105.069847 9.04 107.049133 10.031 107.085495 3.684 115.054283 7.272 117.069901 7.125 119.085487 16.974001 121.064713 15.682 121.101143 2.187 122.015053 1.501 126.046455 6.583 128.062027 4.865 129.06987 3.159 131.049164 15.93 131.085464 1.71 132.057022 18.077999 133.101196 3.131 135.080566 3.573 139.054184 2.994 141.069901 1.965 142.077759 2.34 143.085602 3.004 144.05687 1.507 145.064819 4.112 145.100769 2.961 147.07695 1.424 147.080444 100.0 149.705124 3.673 149.714417 8.322 149.71637 8.94 149.730469 3.406 150.046417 10.151 151.054276 5.819 152.062073 32.474998 153.06987 2.394 155.08548 2.936 157.101212 2.654 158.072678 3.372 159.080383 4.223 161.096161 3.376 165.069763 3.638 165.090942 3.479 166.077881 1.507 167.085754 2.563 169.101379 1.338 171.080536 12.691 173.096252 8.051 173.515137 3.252 173.521591 2.872 173.524536 6.055 173.52742 4.65 173.530106 4.216 178.077866 2.264 179.085709 6.21 180.09375 2.077 181.064957 2.267 181.101349 2.195 182.072769 2.962 183.080704 1.573 185.096207 3.542 189.069962 1.974 190.077942 2.506 191.085541 2.113 193.101364 2.076 194.072708 2.464 194.109299 1.303 195.080582 4.668 195.117096 1.513 196.08844 3.761 197.096222 7.758 199.111908 3.247 203.085709 2.618 204.093613 1.993 205.101364 2.519 207.080856 4.352 208.088501 9.847 209.096313 6.786 210.104126 2.874 211.111984 5.351 215.085892 2.554 216.093689 2.876 217.101425 3.404 218.109482 1.85 219.117111 2.952 221.096436 3.631 222.104263 7.604 223.112061 17.934 224.119934 2.108 225.127548 2.299 227.085449 1.533 228.093628 2.806 229.101639 2.211 231.080658 5.238 231.117126 3.783 232.08844 4.55 233.096481 2.527 234.104095 1.367 235.112122 2.754 236.119858 2.231 237.091415 1.898 237.127731 15.227 239.143219 12.526 241.101349 4.959 242.109131 2.794 243.117081 1.55 244.088425 5.343 245.096344 13.681 246.104172 3.263 246.140732 1.651 247.111954 7.625 248.119934 1.719 249.127975 2.169 250.135544 1.969 251.143509 2.958 255.116913 1.498 256.124817 2.085 257.132629 1.634 258.104034 4.097 259.111938 16.738001 260.11969 5.812 261.127472 4.436 261.163574 1.551 263.14325 2.267 264.151093 1.415 265.159271 5.792 267.1745 3.063 271.14798 1.375 273.127716 6.381 274.13559 12.235 279.138245 11.796 279.174713 77.192001 289.159241 16.722 307.169647 22.569 325.179932 24.587 443.207336 3.479 END IONS BEGIN IONS TITLE=CCMSLIB00010144775 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144775 SCANS=15051 55.017696 25.669001 73.028183 33.216999 91.053932 18.566 93.069611 16.033001 101.02314 75.665001 105.069717 19.634001 107.085434 14.462 119.085312 29.212 121.064629 61.567001 135.080688 14.027 145.064972 13.329 145.100586 11.623 147.08046 100.0 149.705124 14.421 149.716202 25.881001 149.730469 13.372 159.080109 12.56 161.096146 13.256 171.080536 49.821999 173.096252 20.955 173.515137 12.767 173.523773 23.374001 173.525909 20.607 173.528015 18.254 173.530106 16.552 197.09642 16.290001 209.095932 15.069 223.112122 24.165001 237.127914 17.576 265.159729 22.74 267.1745 12.027 279.175293 27.354 289.15976 38.432999 307.170197 73.789001 325.180695 33.200001 443.207336 13.658 END IONS BEGIN IONS TITLE=CCMSLIB00010144776 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144776 SCANS=15052 55.017696 25.669001 73.028183 33.216999 91.053932 18.566 93.069611 16.033001 101.023155 75.665001 105.069717 19.634001 107.085434 14.462 119.085312 29.212 121.064629 61.567001 135.080688 14.027 145.064972 13.329 145.100586 11.623 147.080505 100.0 159.080109 12.56 171.080521 49.821999 173.096329 20.955 173.530106 16.552 197.09642 16.290001 209.095932 15.069 223.112167 24.165001 237.127975 12.029 END IONS BEGIN IONS TITLE=CCMSLIB00010144777 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144777 SCANS=15053 101.023048 23.35 147.080521 90.246002 173.096115 20.624001 173.523773 31.677 173.528015 24.739 237.127655 18.412001 265.159821 23.583 267.1745 16.299 279.175629 37.070999 289.159576 52.085999 307.170227 100.0 325.180389 44.993999 443.207336 18.51 END IONS BEGIN IONS TITLE=CCMSLIB00010144778 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144778 SCANS=15054 101.023163 26.086 147.080338 100.0 149.705124 19.148001 149.716202 34.365002 149.730469 17.754999 161.096146 17.601 171.080551 25.243999 173.096283 19.309 173.515137 16.952 173.525909 27.363001 223.112061 21.056 237.128067 23.337 265.159668 30.195 279.174866 30.964001 289.159943 43.490002 307.170166 73.644997 325.181213 25.184 END IONS BEGIN IONS TITLE=CCMSLIB00010144779 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144779 SCANS=15055 55.017696 25.669001 73.028183 33.216999 91.053932 18.566 93.069611 16.033001 101.023155 75.665001 105.069717 19.634001 107.085434 14.462 119.085312 29.212 121.064629 61.567001 135.080688 14.027 145.064972 13.329 145.100586 11.623 147.080505 100.0 159.080109 12.56 171.080521 49.821999 173.096329 20.955 197.09642 16.290001 209.095932 15.069 223.112167 24.165001 237.127975 12.029 END IONS BEGIN IONS TITLE=CCMSLIB00010144780 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144780 SCANS=15056 101.023048 23.35 147.080521 90.246002 173.096115 20.624001 173.528015 24.739 237.127655 18.412001 265.159821 23.583 267.1745 16.299 279.175629 37.070999 289.159576 52.085999 307.170227 100.0 325.180389 44.993999 443.207336 18.51 END IONS BEGIN IONS TITLE=CCMSLIB00010144781 PEPMASS=461.217 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=MCE-DRUG NAME=PREDNISOLONE HEMISUCCINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=APGDTXUMTIZLCJ-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144781 SCANS=15057 101.023163 26.086 147.080338 100.0 161.096146 17.601 171.080551 25.243999 173.096283 19.309 173.525909 27.363001 223.112061 21.056 237.128067 23.337 265.159668 30.195 279.174866 30.964001 289.159943 43.490002 307.170166 73.644997 325.181213 25.184 END IONS BEGIN IONS TITLE=CCMSLIB00010144782 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144782 SCANS=15058 44.791054 1.563 44.793468 1.914 51.023006 1.695 53.03867 1.532 55.054291 7.589 69.03347 5.326 77.038727 3.511 79.054276 3.09 83.08551 9.768 91.054321 7.882 93.069878 2.298 95.049217 18.106001 100.111832 8.409 102.046463 1.733 103.054298 71.362 104.062355 1.577 105.044724 2.791 105.069962 59.030998 115.054482 2.434 117.069977 54.738998 119.04924 3.333 119.08564 18.648001 120.057159 3.172 121.064903 75.737999 129.070038 6.591 131.060532 85.931999 133.065125 6.916 134.072754 10.167 134.096619 1.227 145.065018 2.864 147.080643 58.724998 149.705505 1.27 149.707794 0.965 149.71048 0.893 149.71315 2.687 149.715698 4.655 149.71907 2.551 149.721191 0.566 149.722946 1.165 149.729538 0.751 151.02121 3.659 160.075821 1.621 161.060028 12.855 167.016434 48.727001 173.060226 2.546 173.516327 1.406 173.521271 2.405 173.524246 2.658 173.526733 1.231 173.529877 2.186 173.533585 1.191 174.091782 18.628 175.075821 19.825001 184.076279 7.55 190.086594 3.304 202.086731 61.618999 203.094757 2.318 204.102341 2.814 218.082443 2.445 251.143845 2.355 276.139771 1.59 289.112335 1.211 294.150085 2.568 356.094543 2.042 386.105865 1.891 403.132721 100.0 404.116608 29.166 END IONS BEGIN IONS TITLE=CCMSLIB00010144783 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144783 SCANS=15059 44.791054 1.563 44.793468 1.914 51.023033 1.695 53.03867 1.532 55.054295 7.589 69.03347 5.326 77.038788 3.511 79.054276 3.09 83.08551 9.768 91.054321 7.882 93.069878 2.298 95.049225 18.106001 100.111832 8.409 102.046463 1.733 103.054298 71.362 104.062355 1.577 105.044701 2.791 105.069962 59.030998 115.054482 2.434 117.069977 54.738998 119.04924 3.333 119.08564 18.648001 120.057159 3.172 121.064903 75.737999 129.070038 6.591 131.060532 85.931999 133.065125 6.916 134.072754 10.167 134.096619 1.227 145.065018 2.864 147.080643 58.724998 149.705505 1.27 149.717545 2.485 151.02121 3.659 160.075821 1.621 161.060028 12.855 167.016434 48.727001 173.060226 2.546 173.516327 1.406 173.521042 2.405 173.523621 2.496 173.529877 2.186 173.533585 1.191 174.091782 18.628 175.075821 19.825001 184.076279 7.55 190.086594 3.304 202.086731 61.618999 203.094757 2.318 204.102341 2.814 218.082443 2.445 251.143845 2.355 276.139771 1.59 289.112335 1.211 294.150085 2.568 356.094543 2.042 386.105865 1.891 403.132721 100.0 404.116608 29.166 END IONS BEGIN IONS TITLE=CCMSLIB00010144784 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144784 SCANS=15060 51.023033 1.973 53.03867 1.782 55.054295 8.832 69.03347 6.198 77.038788 4.086 79.054276 3.595 83.08551 11.367 91.054321 9.173 93.069878 2.675 95.049225 21.07 100.112099 9.786 102.046463 2.016 103.054298 83.043999 104.062355 1.836 105.044701 3.247 105.069962 68.695 115.054482 2.832 117.070007 63.700001 119.04924 3.878 119.08564 21.701 120.057159 3.691 121.064903 88.137001 129.070038 7.67 131.060532 100.0 133.065125 8.048 134.072754 11.831 134.096619 1.428 145.065018 3.333 147.080643 68.338997 151.021545 4.258 160.075821 1.886 161.060028 14.96 167.016556 56.703999 173.060226 2.962 173.520966 2.634 173.523621 2.905 174.091782 21.677 175.075821 23.07 184.076279 8.786 190.086594 3.845 202.086838 71.706001 203.094757 2.698 204.102341 3.274 218.082443 2.846 251.143845 2.741 276.139771 1.85 289.112335 1.41 294.150085 2.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144785 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144785 SCANS=15061 44.791054 1.563 44.793491 1.914 100.111702 4.418 167.015945 1.859 173.516327 1.406 173.533585 1.191 386.105835 1.258 403.132782 100.0 404.116882 10.581 END IONS BEGIN IONS TITLE=CCMSLIB00010144786 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144786 SCANS=15062 44.793438 2.021 100.11161 12.351 117.06916 2.6 149.705505 1.978 149.717545 3.871 151.02063 3.229 167.015671 10.498 173.521118 3.746 173.529877 3.405 202.085632 8.773 356.094543 3.18 386.105896 2.945 403.132568 100.0 404.116516 45.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010144787 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144787 SCANS=15063 51.023033 1.973 53.03867 1.782 55.054295 8.832 69.03347 6.198 77.038788 4.086 79.054276 3.595 83.08551 11.367 91.054321 9.173 93.069878 2.675 95.049225 21.07 100.112099 9.786 102.046463 2.016 103.054306 83.043999 104.062355 1.836 105.044701 3.247 105.069977 68.695 115.054482 2.832 117.070007 63.700001 119.04924 3.878 119.08564 21.701 120.057159 3.691 121.064911 88.137001 129.070038 7.67 131.060532 100.0 133.065125 8.048 134.072754 11.831 134.096619 1.428 145.065018 3.333 147.080673 68.338997 151.021545 4.258 160.075821 1.886 161.060028 14.96 167.016556 56.703999 173.060226 2.962 173.520966 2.634 174.091782 21.677 175.075821 23.07 184.076279 8.786 190.086594 3.845 202.086838 71.706001 203.094757 2.698 204.102341 3.274 218.082443 2.846 251.143845 2.741 276.139771 1.85 289.112335 1.41 294.150085 2.988 END IONS BEGIN IONS TITLE=CCMSLIB00010144788 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144788 SCANS=15064 44.791054 1.563 44.793491 1.914 100.111702 4.418 167.015945 1.859 173.515549 1.406 173.533585 1.191 386.105835 1.258 403.132721 100.0 404.116882 10.581 END IONS BEGIN IONS TITLE=CCMSLIB00010144789 PEPMASS=528.216 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=MCE-DRUG NAME=Gliquidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144789 SCANS=15065 44.793438 2.021 100.11161 12.351 117.06916 2.6 149.705505 1.978 149.717545 3.871 151.02063 3.229 167.015671 10.498 173.521118 3.746 202.085632 8.773 356.094543 3.18 386.105896 2.945 403.132538 100.0 404.116516 45.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010144790 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144790 SCANS=15066 40.266068 0.112 40.518017 0.254 41.026169 0.054 41.038696 0.123 42.033981 0.314 47.270771 0.119 50.015186 0.813 51.023006 3.617 52.01825 0.234 52.03083 0.076 53.0023 0.057 53.038651 0.216 55.017979 0.066 55.054314 0.149 57.013611 3.155 59.029259 0.701 61.007431 0.055 62.015194 0.545 63.023003 6.462 64.018288 0.105 64.030899 0.041 65.038643 5.514 65.040657 0.069 66.033958 0.123 66.046478 0.045 67.041786 0.037 67.054146 0.934 68.005707 0.463 69.01358 0.045 70.021362 1.328 74.015129 3.503 75.010399 0.083 75.022964 9.862 75.025414 0.114 76.018242 0.116 76.030792 0.276 77.002228 0.183 77.038612 2.205 78.046432 0.208 81.013588 0.897 82.00885 0.135 83.029259 7.314 83.031494 0.12 84.037018 0.169 86.015167 0.265 87.023003 0.929 88.018295 0.456 88.030853 0.452 89.038673 8.264 89.04113 0.094 90.033928 0.053 90.046471 0.369 91.041687 0.16 91.054291 2.024 92.025719 0.33 93.013573 0.057 93.069923 2.796 94.021393 2.699 95.029236 0.181 95.049194 2.035 96.037048 5.068 96.040665 0.064 97.032272 0.074 97.044907 0.126 98.015205 0.463 99.010391 0.062 99.023064 2.447 100.018242 1.019 100.030807 2.702 101.026077 0.488 101.038658 1.984 102.033897 0.124 102.046577 0.293 105.013603 0.14 105.044792 0.107 106.02137 0.071 107.029297 5.489 107.033653 0.046 108.024551 0.404 108.037125 0.756 109.040756 0.073 109.044952 22.976 109.048508 0.254 109.050575 0.076 110.015244 0.05 111.023041 0.124 111.080574 0.108 112.03196 0.212 113.039162 0.789 114.034012 0.249 114.04657 1.958 115.041992 0.038 115.049568 0.137 115.054367 33.596001 115.057159 0.414 115.059479 0.31 115.063271 0.046 116.049614 0.27 117.057373 0.038 118.028908 0.091 118.041466 0.037 119.029274 0.176 119.036591 0.047 119.049263 2.468 119.999657 0.06 120.031898 0.116 120.037071 18.384001 120.039352 0.203 120.042107 0.12 121.007446 0.046 121.032326 1.361 121.044907 7.637 121.047073 0.082 121.050003 0.066 122.015244 0.175 122.040199 0.301 123.023087 0.068 123.035423 0.237 123.047943 0.05 125.033371 0.106 125.038757 13.249 125.045723 0.047 126.033989 1.0 126.046516 0.203 127.041748 1.987 127.054321 0.07 128.049576 2.428 129.04483 2.91 130.040024 0.106 131.029312 0.062 132.037201 0.104 132.044724 0.072 132.05719 0.511 133.039093 0.189 133.042313 0.243 133.044998 28.504999 133.047318 0.27 133.050323 0.211 133.052704 0.084 133.056259 0.038 134.040283 8.72 134.04277 0.127 134.046585 0.078 134.052795 12.278 134.055267 0.071 134.059525 0.097 135.023132 0.074 135.039536 0.037 135.048157 1.814 135.054474 0.386 135.060608 61.159 135.063126 0.135 135.065811 0.472 135.068359 0.198 135.07196 0.068 136.055878 1.419 137.039368 0.039 140.049683 3.286 141.05751 0.785 142.065353 2.528 143.049393 3.395 143.073227 0.192 144.037231 1.475 144.044556 0.538 145.032455 0.037 145.038315 0.045 145.045059 6.056 145.052368 0.269 145.064926 0.198 146.015366 0.076 146.036819 0.039 146.040222 3.893 146.052841 2.635 146.060181 0.334 147.035706 0.149 147.041077 0.281 147.047989 45.021 147.050568 0.176 147.05455 0.307 147.056946 0.085 147.06041 0.822 148.030869 0.047 148.048813 0.093 148.052338 0.036 148.055817 12.429 148.062714 0.077 149.038712 0.068 149.063385 0.086 149.71344 0.163 149.716003 0.207 149.719635 0.059 150.03511 0.133 150.046616 0.163 152.050842 0.179 153.044937 1.71 154.040115 1.013 155.060455 0.111 157.045029 0.141 158.040268 0.133 159.048096 0.058 160.056015 1.572 160.076111 0.124 161.039673 0.053 161.053421 0.121 161.055847 0.354 161.063782 52.002998 161.070801 0.366 161.073837 0.133 161.078293 0.064 162.036407 0.039 162.047699 0.053 162.054428 0.039 162.056625 0.095 162.05899 0.141 162.061249 0.194 162.063553 0.587 162.071564 100.0 162.074524 0.168 162.079132 0.667 162.081879 0.274 162.084183 0.086 162.093048 0.058 163.047607 0.083 163.055634 11.767 163.061951 0.073 163.063995 0.053 163.066742 0.618 164.050873 0.539 165.058731 0.079 168.068649 0.049 169.076218 0.105 170.015701 0.054 170.053345 0.038 172.05603 0.92 173.051315 2.472 173.06398 0.046 173.518524 0.052 173.521515 0.055 173.524399 0.108 174.047089 0.08 174.050034 0.1 174.059082 17.294001 174.068466 0.058 174.071487 0.692 174.074692 0.056 175.057983 0.043 175.066895 7.82 176.062378 0.111 176.087463 0.05 181.045181 0.128 183.060776 0.192 184.056137 0.069 187.066925 0.151 188.074768 0.067 189.069611 0.135 189.072433 0.367 189.074509 0.327 189.082504 49.515999 189.090439 0.172 189.092606 0.325 189.095459 0.098 189.098434 0.091 189.101028 0.039 191.062073 0.104 199.066711 0.05 201.083252 0.054 203.098175 0.062 281.145538 1.085 299.155914 0.689 317.166809 3.245 END IONS BEGIN IONS TITLE=CCMSLIB00010144791 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144791 SCANS=15067 55.017979 0.783 55.054314 1.762 67.054146 11.027 91.054214 4.814 93.069839 5.005 95.04921 1.776 111.080574 1.279 115.054199 2.616 121.045059 0.913 133.045258 0.638 134.040405 0.961 135.060577 10.297 142.065216 1.183 147.048233 0.899 148.055893 5.879 149.062988 0.614 161.063629 2.337 162.071594 32.512001 163.054718 0.656 172.056152 2.753 173.051682 2.159 173.518524 0.614 173.524185 1.22 174.059219 8.203 174.074692 0.663 175.067047 5.26 187.066986 1.777 189.082581 100.0 191.062073 1.222 201.083923 0.639 281.145935 2.413 299.156769 1.733 317.166809 38.319 END IONS BEGIN IONS TITLE=CCMSLIB00010144792 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144792 SCANS=15068 67.054108 1.436 189.08252 100.0 281.145844 3.822 299.156982 2.365 317.167267 15.948 END IONS BEGIN IONS TITLE=CCMSLIB00010144793 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144793 SCANS=15069 55.017979 1.464 55.054314 3.297 67.054222 20.635 91.054253 9.009 93.069946 9.366 95.04921 3.323 111.080841 1.746 115.054199 4.895 121.045059 1.709 133.045258 1.193 134.040405 1.799 135.060608 19.267 142.065216 2.213 147.048233 1.683 148.055878 11.001 149.062988 1.15 161.063629 4.374 162.07164 60.835999 163.054718 1.228 172.056274 5.151 173.051682 4.039 173.518524 1.15 173.524185 2.284 174.05925 15.349 174.074692 1.241 175.067154 7.756 187.066727 2.069 189.082611 100.0 201.083923 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010144794 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144794 SCANS=15070 189.082657 79.879997 299.156586 4.522 317.166687 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144795 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144795 SCANS=15071 67.054031 6.966 91.054092 1.579 93.069725 4.404 111.080383 1.279 135.060425 1.848 148.055923 1.301 162.071487 12.487 172.055939 1.52 174.059143 2.496 175.066956 5.26 187.067154 1.777 189.082581 100.0 191.062073 1.222 281.146118 1.185 END IONS BEGIN IONS TITLE=CCMSLIB00010144796 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144796 SCANS=15072 55.054207 3.293 67.05407 23.690001 91.054001 6.249 93.069771 7.738 115.054031 3.424 121.045227 3.568 135.060516 23.278999 148.055771 12.751 161.06337 5.134 162.07164 67.751999 172.056564 5.361 173.051376 4.034 173.524185 4.902 174.059189 15.011 175.067154 8.136 189.082672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144797 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1 INCHIAUX=YGACXVRLDHEXKY-LHLWNEDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144797 SCANS=15073 189.082596 68.091003 299.156616 4.522 317.166595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144798 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144798 SCANS=15074 40.266068 0.112 40.518017 0.254 41.026169 0.054 41.038696 0.123 42.033981 0.314 47.270771 0.119 50.015186 0.813 51.023006 3.617 52.01825 0.234 52.03083 0.076 53.0023 0.057 53.038651 0.216 55.017979 0.066 55.054314 0.149 57.013611 3.155 59.029259 0.701 61.007431 0.055 62.015194 0.545 63.023003 6.462 64.018288 0.105 64.030899 0.041 65.038643 5.514 65.040657 0.069 66.033958 0.123 66.046478 0.045 67.041786 0.037 67.054146 0.934 68.005707 0.463 69.01358 0.045 70.021362 1.328 74.015129 3.503 75.010399 0.083 75.022964 9.862 75.025414 0.114 76.018242 0.116 76.030792 0.276 77.002228 0.183 77.038612 2.205 78.046432 0.208 81.013588 0.897 82.00885 0.135 83.029259 7.314 83.031494 0.12 84.037018 0.169 86.015167 0.265 87.023003 0.929 88.018295 0.456 88.030853 0.452 89.038673 8.264 89.04113 0.094 90.033928 0.053 90.046471 0.369 91.041687 0.16 91.054291 2.024 92.025719 0.33 93.013573 0.057 93.069923 2.796 94.021393 2.699 95.029236 0.181 95.049194 2.035 96.037048 5.068 96.040665 0.064 97.032272 0.074 97.044907 0.126 98.015205 0.463 99.010391 0.062 99.023064 2.447 100.018242 1.019 100.030807 2.702 101.026077 0.488 101.038658 1.984 102.033897 0.124 102.046577 0.293 105.013603 0.14 105.044792 0.107 106.02137 0.071 107.029297 5.489 107.033653 0.046 108.024551 0.404 108.037125 0.756 109.040756 0.073 109.044952 22.976 109.048508 0.254 109.050575 0.076 110.015244 0.05 111.023041 0.124 111.080574 0.108 112.03196 0.212 113.039162 0.789 114.034012 0.249 114.04657 1.958 115.041992 0.038 115.049568 0.137 115.054367 33.596001 115.057159 0.414 115.059479 0.31 115.063271 0.046 116.049614 0.27 117.057373 0.038 118.028908 0.091 118.041466 0.037 119.029274 0.176 119.036591 0.047 119.049263 2.468 119.999657 0.06 120.031898 0.116 120.037071 18.384001 120.039352 0.203 120.042107 0.12 121.007446 0.046 121.032326 1.361 121.044907 7.637 121.047073 0.082 121.050003 0.066 122.015244 0.175 122.040199 0.301 123.023087 0.068 123.035423 0.237 123.047943 0.05 125.033371 0.106 125.038757 13.249 125.045723 0.047 126.033989 1.0 126.046516 0.203 127.041748 1.987 127.054321 0.07 128.049576 2.428 129.04483 2.91 130.040024 0.106 131.029312 0.062 132.037201 0.104 132.044724 0.072 132.05719 0.511 133.039093 0.189 133.042313 0.243 133.044998 28.504999 133.047318 0.27 133.050323 0.211 133.052704 0.084 133.056259 0.038 134.040283 8.72 134.04277 0.127 134.046585 0.078 134.052795 12.278 134.055267 0.071 134.059525 0.097 135.023132 0.074 135.039536 0.037 135.048157 1.814 135.054474 0.386 135.060608 61.159 135.063126 0.135 135.065811 0.472 135.068359 0.198 135.07196 0.068 136.055878 1.419 137.039368 0.039 140.049683 3.286 141.05751 0.785 142.065353 2.528 143.049393 3.395 143.073227 0.192 144.037231 1.475 144.044556 0.538 145.032455 0.037 145.038315 0.045 145.045059 6.056 145.052368 0.269 145.064926 0.198 146.015366 0.076 146.036819 0.039 146.040222 3.893 146.052841 2.635 146.060181 0.334 147.035706 0.149 147.041077 0.281 147.047989 45.021 147.050568 0.176 147.05455 0.307 147.056946 0.085 147.06041 0.822 148.030869 0.047 148.048813 0.093 148.052338 0.036 148.055817 12.429 148.062714 0.077 149.038712 0.068 149.063385 0.086 149.71344 0.163 149.716003 0.207 149.719635 0.059 150.03511 0.133 150.046616 0.163 152.050842 0.179 153.044937 1.71 154.040115 1.013 155.060455 0.111 157.045029 0.141 158.040268 0.133 159.048096 0.058 160.056015 1.572 160.076111 0.124 161.039673 0.053 161.053421 0.121 161.055847 0.354 161.063782 52.002998 161.070801 0.366 161.073837 0.133 161.078293 0.064 162.036407 0.039 162.047699 0.053 162.054428 0.039 162.056625 0.095 162.05899 0.141 162.061249 0.194 162.063553 0.587 162.071564 100.0 162.074524 0.168 162.079132 0.667 162.081879 0.274 162.084183 0.086 162.093048 0.058 163.047607 0.083 163.055634 11.767 163.061951 0.073 163.063995 0.053 163.066742 0.618 164.050873 0.539 165.058731 0.079 168.068649 0.049 169.076218 0.105 170.015701 0.054 170.053345 0.038 172.05603 0.92 173.051315 2.472 173.06398 0.046 173.518524 0.052 173.521515 0.055 173.524399 0.108 174.047089 0.08 174.050034 0.1 174.059082 17.294001 174.068466 0.058 174.071487 0.692 174.074692 0.056 175.057983 0.043 175.066895 7.82 176.062378 0.111 176.087463 0.05 181.045181 0.128 183.060776 0.192 184.056137 0.069 187.066925 0.151 188.074768 0.067 189.069611 0.135 189.072433 0.367 189.074509 0.327 189.082504 49.515999 189.090439 0.172 189.092606 0.325 189.095459 0.098 189.098434 0.091 189.101028 0.039 191.062073 0.104 199.066711 0.05 201.083252 0.054 203.098175 0.062 281.145538 1.085 299.155914 0.689 317.166809 3.245 END IONS BEGIN IONS TITLE=CCMSLIB00010144799 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144799 SCANS=15075 55.017979 0.783 55.054314 1.762 67.054146 11.027 91.054214 4.814 93.069839 5.005 95.04921 1.776 111.080574 1.279 115.054199 2.616 121.045059 0.913 133.045258 0.638 134.040405 0.961 135.060577 10.297 142.065216 1.183 147.048233 0.899 148.055893 5.879 149.062988 0.614 161.063629 2.337 162.071594 32.512001 163.054718 0.656 172.056152 2.753 173.051682 2.159 173.518524 0.614 173.524185 1.22 174.059219 8.203 174.074692 0.663 175.067047 5.26 187.066986 1.777 189.082581 100.0 191.062073 1.222 201.083923 0.639 281.145935 2.413 299.156769 1.733 317.166809 38.319 END IONS BEGIN IONS TITLE=CCMSLIB00010144800 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144800 SCANS=15076 67.054108 1.436 189.08252 100.0 281.145844 3.822 299.156982 2.365 317.167267 15.948 END IONS BEGIN IONS TITLE=CCMSLIB00010144801 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144801 SCANS=15077 55.017979 1.464 55.054314 3.297 67.054222 20.635 91.054253 9.009 93.069946 9.366 95.04921 3.323 111.080841 1.746 115.054199 4.895 121.045059 1.709 133.045258 1.193 134.040405 1.799 135.060608 19.267 142.065216 2.213 147.048233 1.683 148.055878 11.001 149.062988 1.15 161.063629 4.374 162.07164 60.835999 163.054718 1.228 172.056274 5.151 173.051682 4.039 173.518524 1.15 173.524185 2.284 174.05925 15.349 174.074692 1.241 175.067154 7.756 187.066727 2.069 189.082611 100.0 201.083923 1.195 END IONS BEGIN IONS TITLE=CCMSLIB00010144802 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144802 SCANS=15078 189.082657 79.879997 299.156586 4.522 317.166687 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144803 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144803 SCANS=15079 67.054031 6.966 91.054092 1.579 93.069725 4.404 111.080383 1.279 135.060425 1.848 148.055923 1.301 162.071487 12.487 172.055939 1.52 174.059143 2.496 175.066956 5.26 187.067154 1.777 189.082581 100.0 191.062073 1.222 281.146118 1.185 END IONS BEGIN IONS TITLE=CCMSLIB00010144804 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144804 SCANS=15080 55.054207 3.293 67.05407 23.690001 91.054001 6.249 93.069771 7.738 115.054031 3.424 121.045227 3.568 135.060516 23.278999 148.055771 12.751 161.06337 5.134 162.07164 67.751999 172.056564 5.361 173.051376 4.034 173.524185 4.902 174.059189 15.011 175.067154 8.136 189.082672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144805 PEPMASS=317.166 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=MCE-DRUG NAME=Navoximod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m0/s1 INCHIAUX=YGACXVRLDHEXKY-LHPNLFKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144805 SCANS=15081 189.082596 68.091003 299.156616 4.522 317.166595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144806 PEPMASS=381.178 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=MCE-DRUG NAME=AZD-7648 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144806 SCANS=15082 42.033936 1.658 42.351814 0.529 42.354046 0.876 43.017925 0.97 53.038658 0.752 54.033909 0.428 55.02914 0.225 55.054295 3.48 56.013203 0.589 57.069904 0.763 67.029114 0.332 67.054253 2.779 68.049522 2.799 69.044769 1.581 71.060425 0.371 78.033897 1.761 80.036957 0.778 80.049545 3.477 81.044792 1.123 92.024406 0.456 93.044846 0.266 93.057358 0.38 94.040054 3.743 94.065254 1.766 95.047874 0.605 95.060478 9.729 96.044487 3.463 96.055695 1.106 97.039742 1.14 100.050644 0.434 104.049599 0.987 105.04483 4.574 107.047935 1.387 107.060555 2.282 108.055756 0.562 110.035011 0.393 111.055496 0.807 112.050575 0.267 114.066368 0.417 119.060539 0.423 120.055771 1.52 121.051018 4.134 121.063637 0.403 122.034996 0.352 122.058792 0.268 122.071442 7.039 124.050606 0.64 130.040085 0.587 132.055832 2.21 133.063675 1.583 134.071503 1.168 135.066788 0.627 136.061905 0.261 137.046188 1.113 139.061707 0.751 144.055878 0.258 147.066635 0.466 148.074524 2.356 149.045914 0.873 149.082275 0.292 149.706451 0.334 149.711731 0.336 149.713425 1.021 149.716095 1.304 149.718872 0.546 149.721161 0.543 149.728439 0.259 150.041199 0.635 150.053848 3.256 150.066452 4.025 151.061615 0.486 157.051102 0.768 158.058945 0.401 159.066864 1.125 162.077637 0.245 163.061798 1.901 164.057053 2.257 165.040939 1.044 165.064941 3.387 166.072678 2.469 167.056702 34.014 169.051315 0.331 171.066803 0.304 172.062088 0.308 173.069992 1.063 173.519821 0.618 173.521774 0.64 173.524185 0.82 173.526413 0.335 173.530624 0.669 174.077881 1.991 175.049164 0.262 175.06192 0.425 176.057068 1.629 178.072723 0.362 181.072433 0.305 184.062286 1.642 185.08284 0.269 186.077881 1.859 188.069626 0.522 189.064926 0.476 189.077332 0.397 190.072769 1.514 191.0681 2.381 196.062103 0.341 197.069931 0.313 198.077728 0.512 199.073318 1.228 199.085526 0.323 200.057083 0.5 200.080566 0.262 200.093597 0.489 201.077454 0.473 201.088745 0.287 202.072861 1.709 203.080505 1.059 211.072891 0.402 212.057205 0.388 212.081039 0.467 212.09343 0.265 213.064987 0.464 213.088745 0.503 214.072922 3.479 215.0681 0.432 215.092834 0.225 216.088501 2.66 225.06546 0.324 225.089066 0.404 226.073181 2.132 226.084045 0.534 227.080734 5.407 227.091934 1.02 227.104614 0.707 228.075974 0.67 228.088699 3.677 229.083603 0.321 229.096359 1.977 239.068314 0.481 239.091888 0.426 239.104095 0.267 240.076035 0.506 240.088745 7.405 240.099792 0.257 241.083786 0.333 241.09642 7.411 242.10434 5.948 242.115173 0.425 243.099487 2.326 252.075867 0.37 252.088394 0.23 253.083878 2.954 254.091522 1.613 254.115417 3.304 255.086761 3.045 255.09935 14.732 256.094452 0.428 265.071198 0.296 265.095276 0.246 269.102173 0.437 269.11496 2.6 269.126068 0.238 270.110504 21.85 271.094604 1.979 280.095032 2.591 281.090027 0.967 281.126678 0.884 282.099213 1.071 297.043671 0.747 297.089203 0.595 297.121582 100.0 309.121796 4.063 327.132202 5.604 351.168121 1.139 381.17868 43.536999 END IONS BEGIN IONS TITLE=CCMSLIB00010144807 PEPMASS=381.178 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=MCE-DRUG NAME=AZD-7648 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144807 SCANS=15083 42.351814 0.529 42.354046 0.876 43.017925 0.97 55.054295 3.48 57.069904 0.763 67.054245 2.779 80.04953 0.93 94.065308 1.163 95.060509 4.354 104.049606 0.824 105.044861 1.438 107.060593 2.282 111.055527 0.807 122.071465 4.046 132.055893 1.646 133.063934 0.639 134.071548 1.168 135.066849 0.627 137.046616 0.677 139.061722 0.751 148.07457 0.533 150.053986 0.638 150.066666 2.431 159.067108 1.114 163.061981 1.901 164.057144 2.257 165.065353 1.601 166.072754 2.469 167.056915 16.259001 173.519821 0.618 173.530624 0.669 174.078156 1.176 176.057129 0.698 184.062485 1.642 186.078339 1.004 190.072891 1.245 191.068329 2.273 199.073563 1.228 200.057022 0.5 202.073257 0.82 214.073395 1.146 216.088928 0.859 226.074188 0.765 227.080872 1.891 227.104996 0.685 228.089111 2.293 229.096405 1.706 240.089218 2.547 241.096603 6.023 242.104706 4.863 243.09967 2.017 253.084213 2.954 254.091599 1.236 254.115982 1.588 255.099594 10.469 269.114441 1.084 270.110992 10.449 271.095062 1.526 280.095459 2.591 281.089996 0.646 281.126617 0.884 282.100647 0.984 297.043671 0.747 297.089203 0.595 297.121826 100.0 309.122101 4.063 327.132233 5.604 351.168121 1.139 381.17868 43.536999 END IONS BEGIN IONS TITLE=CCMSLIB00010144808 PEPMASS=381.178 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=MCE-DRUG NAME=AZD-7648 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144808 SCANS=15084 43.017979 2.862 55.054379 10.269 57.069988 2.251 67.054329 8.203 80.04953 2.744 94.065308 3.431 95.060555 12.849 104.049606 2.432 105.044861 4.243 107.060593 6.733 111.055527 2.382 122.071533 11.942 132.055893 4.857 133.063934 1.885 134.071548 3.447 135.066849 1.851 137.046616 1.999 139.061722 2.215 148.07457 1.572 150.053986 1.884 150.066666 7.174 159.067108 3.288 163.062057 5.611 164.057144 6.661 165.065353 4.725 166.072983 7.288 167.056946 47.986 174.078156 3.469 176.057129 2.061 184.062485 4.847 186.078339 2.963 190.072891 3.676 191.06839 6.709 199.073563 3.624 200.057022 1.476 202.073257 2.421 214.073395 3.383 216.088928 2.536 226.074188 2.258 227.080872 5.58 227.104996 2.022 228.089111 6.766 229.096405 5.035 240.089325 7.517 241.09668 17.777 242.104675 14.353 243.09967 5.954 253.084305 8.718 254.091599 3.647 254.116104 4.686 255.099609 30.896 269.114563 3.2 270.111145 30.837999 271.095581 3.76 280.09549 7.648 281.089996 1.906 281.126678 2.609 282.100433 2.903 297.089203 1.757 297.122131 100.0 309.122345 3.29 327.132538 1.907 END IONS BEGIN IONS TITLE=CCMSLIB00010144809 PEPMASS=381.178 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=MCE-DRUG NAME=AZD-7648 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144809 SCANS=15085 42.351814 1.216 42.354046 2.012 173.519821 1.419 297.121216 14.029 327.130737 1.927 381.178558 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144810 PEPMASS=381.178 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=MCE-DRUG NAME=AZD-7648 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144810 SCANS=15086 43.017853 0.727 55.054131 1.804 57.069817 0.695 67.054115 1.799 95.060234 0.67 107.060585 0.516 122.071098 0.727 150.066635 0.519 163.061798 0.751 164.057144 0.733 166.071732 0.569 167.056564 1.769 173.530624 0.669 191.0681 0.672 240.088791 0.632 241.09639 2.363 242.104797 1.74 243.099655 0.615 253.083725 0.513 254.115723 0.786 255.099548 4.188 269.114319 0.957 270.110809 8.174 271.094604 1.526 280.095367 1.512 281.126526 0.79 282.100952 0.727 297.043671 0.747 297.121765 100.0 309.12204 4.063 327.132416 5.604 351.168121 1.139 381.180145 3.598 END IONS BEGIN IONS TITLE=CCMSLIB00010144811 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144811 SCANS=15087 41.038708 1.425 43.017948 2.637 50.37014 1.49 55.054253 12.247 57.06995 5.421 67.054176 8.957 69.033516 3.544 69.069839 17.014999 77.03862 1.511 79.054192 10.875 81.069824 35.228001 83.049126 2.041 83.085541 7.555 85.02816 5.957 91.054153 11.425 93.06987 34.938999 95.049118 8.302 95.085503 58.105 97.064865 2.279 97.101257 3.387 105.06987 23.097 107.085526 65.927002 109.064796 6.721 109.101166 19.656 111.08062 2.502 117.069939 2.225 119.085579 36.654999 121.064911 6.817 121.101196 54.223999 123.08046 5.963 123.116829 18.771 129.070053 2.174 131.085632 6.379 133.101212 24.042999 135.080505 9.708 135.116913 26.862 137.096252 2.38 137.132645 5.246 139.111862 3.439 141.017822 4.34 143.085373 5.65 145.101212 11.853 147.080612 2.706 147.116898 19.625999 149.096161 10.897 149.132599 38.188999 149.712784 3.538 149.716064 13.374 151.148224 1.693 155.085495 1.557 157.101425 10.027 159.117035 13.085 161.096298 6.058 161.132675 12.553 163.111938 1.875 163.148254 8.121 167.056427 2.362 169.101456 2.596 171.117065 9.619 173.096817 2.901 173.132797 17.641001 173.512405 2.954 173.518814 7.834 173.523788 9.759 173.527222 8.784 173.530502 7.052 173.532715 4.136 175.112091 6.679 175.148453 20.395 177.127594 1.542 177.164047 12.153 183.117279 4.888 185.132843 5.01 187.112244 3.04 187.148193 7.244 189.127594 6.163 189.164001 27.900999 191.179642 7.025 195.117325 1.459 197.132828 4.374 199.148422 7.865 201.127914 3.822 201.163986 4.552 203.143433 2.724 203.179886 1.946 205.158737 2.231 211.148743 3.598 213.16423 5.642 215.143478 6.005 215.179855 3.479 217.159271 22.774 217.195114 1.528 219.174545 4.712 221.153717 2.235 225.164078 2.395 227.179825 4.072 229.159271 1.484 229.195541 1.451 231.174622 3.152 235.16951 7.0 239.179993 1.479 241.096283 3.852 241.195496 8.536 242.104111 2.555 243.174774 1.73 245.153992 1.68 245.190369 2.547 249.148941 1.714 253.195511 2.163 257.190216 4.205 259.206238 2.362 261.148956 2.515 263.16449 2.9 265.047821 4.488 267.211426 4.339 270.110168 1.776 273.18515 2.3 285.221619 6.13 289.180237 2.815 297.121552 19.535999 299.201263 1.959 303.195862 2.746 311.236694 1.648 381.178711 10.832 389.32074 1.661 407.331024 3.294 435.325592 2.585 453.336517 100.0 471.346619 3.332 END IONS BEGIN IONS TITLE=CCMSLIB00010144812 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144812 SCANS=15088 55.054161 5.077 67.054108 8.872 69.069717 9.48 79.054115 10.875 81.069702 27.006001 83.085419 3.917 85.02816 5.957 91.054047 11.425 93.069756 21.500999 95.049072 8.302 95.085388 44.606998 105.069794 18.732 107.085403 40.652 109.064659 4.467 109.101074 18.922001 119.085526 29.049 121.064888 4.935 121.101105 38.354 123.080406 5.963 123.116692 11.357 131.085632 5.449 133.101151 23.875999 135.08049 6.603 135.116898 20.844 141.017822 4.34 143.084991 3.289 145.101166 11.853 147.116852 15.689 149.096115 9.651 149.132538 12.116 149.712326 3.538 149.716248 2.792 157.101517 8.164 159.117096 12.158 161.096375 5.44 161.13266 8.94 163.148285 4.189 171.117081 9.619 173.097076 2.901 173.132843 11.652 173.512405 2.954 173.518814 7.834 173.522873 9.759 173.527954 8.784 173.530502 7.052 173.532715 4.136 175.112122 6.679 175.148499 18.75 183.117493 3.127 185.132843 4.287 187.112503 2.935 187.14801 7.244 189.127625 6.163 189.164047 18.527 197.132904 4.374 199.148438 7.028 201.128067 3.822 211.148819 3.598 213.164215 4.863 215.143494 6.005 217.159607 9.07 265.047821 4.488 267.21167 3.421 285.221619 4.994 297.121979 11.611 381.178864 8.548 453.336731 100.0 471.346619 3.332 END IONS BEGIN IONS TITLE=CCMSLIB00010144813 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144813 SCANS=15089 55.054161 11.381 67.054108 19.889999 69.069717 21.250999 79.054115 24.379999 81.069702 60.541 83.085419 8.782 85.02816 13.355 91.054047 25.613001 93.069756 48.201 95.049072 18.611 95.085388 100.0 105.069794 41.993 107.085403 91.135002 109.064659 10.014 109.101074 42.417999 119.085526 65.123001 121.064888 11.064 121.101105 85.983002 123.080406 13.367 123.116692 25.461 131.085632 12.216 133.101151 53.525002 135.08049 14.803 135.116898 46.729 143.084991 7.374 145.101166 26.573 147.116852 35.172001 149.096115 21.635 149.132538 27.160999 157.101517 18.302999 159.117096 27.254999 161.096375 12.195 161.13266 20.041 163.148285 9.391 171.117081 21.563999 173.097076 6.503 173.132843 26.121 173.518814 17.563 173.527954 19.691999 175.112122 14.974 175.148499 42.033001 183.117493 7.011 185.132843 9.612 187.112503 6.58 187.14801 16.24 189.127625 13.816 189.164047 41.535 197.132904 9.805 199.148438 15.754 201.128067 8.568 211.148819 8.067 213.164215 10.901 215.143494 13.461 217.159607 20.332001 265.047821 10.062 267.21167 7.668 285.221619 11.195 297.121979 26.028999 END IONS BEGIN IONS TITLE=CCMSLIB00010144814 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144814 SCANS=15090 173.522873 9.759 173.532715 4.136 381.179047 8.548 453.336853 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144815 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144815 SCANS=15091 141.017822 4.933 149.712326 4.022 149.716248 3.175 173.512405 3.358 173.530502 8.016 381.178619 7.955 453.336609 100.0 471.346619 3.788 END IONS BEGIN IONS TITLE=CCMSLIB00010144816 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144816 SCANS=15092 55.054161 11.381 67.054108 19.889999 69.069717 21.250999 79.054115 24.379999 81.069702 60.541 83.085419 8.782 85.02816 13.355 91.054047 25.613001 93.069756 48.201 95.049072 18.611 95.085388 100.0 105.069794 41.993 107.085403 91.135002 109.064659 10.014 109.101074 42.417999 119.085526 65.123001 121.064888 11.064 121.101105 85.983002 123.080406 13.367 123.116692 25.461 131.085632 12.216 133.101151 53.525002 135.08049 14.803 135.116898 46.729 143.084991 7.374 145.101166 26.573 147.116852 35.172001 149.096115 21.635 149.132538 27.160999 157.101517 18.302999 159.117096 27.254999 161.096375 12.195 161.13266 20.041 163.148285 9.391 171.117081 21.563999 173.097076 6.503 173.132843 26.121 173.527954 19.691999 175.112122 14.974 175.148499 42.033001 183.117493 7.011 185.132843 9.612 187.112503 6.58 187.14801 16.24 189.127625 13.816 189.164047 41.535 197.132904 9.805 199.148438 15.754 201.128067 8.568 211.148819 8.067 213.164215 10.901 215.143494 13.461 217.159607 20.332001 265.047821 10.062 267.21167 7.668 285.221619 11.195 297.121979 26.028999 END IONS BEGIN IONS TITLE=CCMSLIB00010144817 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144817 SCANS=15093 173.522873 9.759 381.179047 8.548 453.336761 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144818 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144818 SCANS=15094 141.017822 4.933 149.716248 3.175 173.512405 3.358 173.530502 8.016 381.178619 7.955 453.336609 100.0 471.346619 3.788 END IONS BEGIN IONS TITLE=CCMSLIB00010144819 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cortexolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144819 SCANS=15095 41.038639 8.473 43.017914 9.365 53.038631 8.046 55.017815 6.061 69.069817 5.591 79.020981 15.073 79.054024 15.454 81.06974 16.433001 95.049072 4.805 97.064697 100.0 109.064682 63.304001 115.054131 7.519 146.945648 14.391 173.520355 12.908 173.522644 15.004 173.526917 14.899 347.222565 32.973 END IONS BEGIN IONS TITLE=CCMSLIB00010144820 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cortexolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144820 SCANS=15096 79.020981 22.23 79.053772 20.268 81.069595 15.355 97.06459 100.0 109.064575 85.533997 146.945648 21.224001 173.520355 19.038 173.522644 22.128 173.526917 21.974001 347.222565 48.630001 END IONS BEGIN IONS TITLE=CCMSLIB00010144821 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cortexolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144821 SCANS=15097 79.020981 22.23 79.053772 20.268 81.069595 15.355 97.064613 100.0 109.064522 85.533997 146.945648 21.224001 173.522644 22.128 END IONS BEGIN IONS TITLE=CCMSLIB00010144822 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cortexolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144822 SCANS=15098 97.064522 100.0 109.064606 63.754002 173.526917 23.313999 END IONS BEGIN IONS TITLE=CCMSLIB00010144823 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cortexolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144823 SCANS=15099 97.064728 63.208 109.06472 41.314999 173.520355 39.147999 347.222565 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144824 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144824 SCANS=15100 43.017937 2.502 51.023018 1.543 51.242592 1.542 53.038635 26.898001 56.049576 1.64 58.028755 4.906 65.038574 17.441 66.010025 88.917999 68.99707 2.084 72.080826 3.018 77.038681 1.468 79.054314 1.589 80.049469 1.94 81.033501 36.082001 81.044739 4.963 82.065086 1.796 91.054306 2.052 95.049141 2.943 103.054199 2.973 106.06517 1.974 107.049164 2.595 109.039642 1.894 115.054291 11.457 116.049484 1.522 118.065132 3.284 119.060455 4.224 123.055321 17.834999 127.054222 2.258 128.049469 2.006 128.061966 2.14 129.057465 1.676 129.069931 5.252 130.028809 3.283 131.060471 1.817 132.068207 1.529 132.080917 2.178 133.076096 11.952 135.04425 1.699 135.055389 8.889 135.091751 11.176 137.070877 1.493 140.049576 4.745 141.057404 2.145 142.065201 11.646 143.072906 2.322 144.068359 1.887 144.080765 6.86 145.064819 4.854 145.076233 4.288 146.059921 1.755 147.044067 4.096 147.05545 1.593 147.091858 9.702 148.039398 3.192 149.023132 3.261 149.070923 3.555 149.701401 1.838 149.709961 3.506 149.712997 2.131 149.715729 13.495 149.725204 3.146 149.731262 1.866 152.049484 3.489 153.057297 1.644 154.065155 8.009 155.060364 5.117 155.072998 1.623 156.068268 6.408 156.080963 6.424 159.091812 29.514 160.063126 2.677 161.071106 15.091 162.055084 100.0 169.052383 24.875 169.076141 1.562 170.060287 28.739 171.091812 33.623001 173.518097 5.387 173.523376 6.362 173.526337 5.536 173.529205 4.924 175.086945 7.068 180.044556 6.908 182.060165 1.907 183.067993 4.647 184.075943 24.289 186.102646 2.466 187.063187 5.184 187.086288 2.673 188.118515 9.034 189.102707 3.52 190.050079 2.168 196.039474 5.177 197.047043 2.465 198.054947 3.661 200.070724 5.525 204.065765 9.454 204.113739 5.194 210.054977 3.054 211.062943 3.575 212.070938 10.955 213.04245 5.775 214.050278 8.105 214.086182 1.643 215.058014 19.639999 216.065933 9.999 228.065903 33.675999 229.073624 5.312 230.081558 32.907001 231.052933 5.365 240.06604 22.591 242.045303 15.116 243.053787 3.167 246.076523 60.794998 246.160416 4.726 256.06076 86.144997 258.076416 5.606 285.087708 13.413 443.171234 18.330999 461.182098 81.713997 503.229156 97.635002 END IONS BEGIN IONS TITLE=CCMSLIB00010144825 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144825 SCANS=15101 53.038635 8.502 66.010002 14.779 72.080826 3.091 81.033493 29.719 81.044754 4.12 115.054543 4.001 119.060471 4.326 123.055328 18.267 129.070007 5.228 133.076141 12.241 135.055481 9.104 135.091751 11.447 142.065308 7.802 144.080612 3.336 145.076508 4.392 147.091949 9.937 148.039429 2.804 149.023056 3.34 149.070862 3.642 154.065277 4.738 156.081253 5.256 159.091843 30.229 160.063065 2.741 161.071198 15.456 162.055222 73.321999 169.052414 15.603 170.060455 29.434999 171.091858 21.641001 173.518097 5.518 173.521683 5.61 173.527115 5.67 173.529205 5.044 175.087021 7.239 184.076019 19.714001 187.064056 2.686 187.086288 2.738 188.118622 9.253 189.102707 3.605 196.039505 4.887 200.07077 5.659 204.114105 5.32 210.055008 3.128 212.07103 11.22 213.042786 5.369 214.050369 8.301 215.05809 18.08 216.066147 10.241 228.066223 28.254999 229.073563 2.823 230.08165 33.703999 231.052963 5.495 240.066162 23.139 242.045471 15.482 243.054138 3.244 246.076767 62.268002 256.060913 88.231003 258.076538 5.742 285.08783 13.737 443.171173 12.169 461.182373 78.939003 503.229156 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144826 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144826 SCANS=15102 53.038635 9.636 66.010002 16.750999 81.033493 33.682999 81.044754 4.669 115.054543 4.535 119.060471 4.903 123.055359 20.702999 129.070007 5.925 133.076141 13.874 135.055481 10.318 135.091751 12.974 142.065308 8.842 144.080612 3.781 145.076508 4.977 147.091858 11.263 148.039429 3.178 149.023056 3.786 149.070862 4.127 154.065277 5.37 156.081253 5.957 159.091843 34.259998 160.063065 3.107 161.071167 17.518 162.055222 83.101997 169.052414 17.684 170.060379 33.361 171.091949 24.527 173.518372 6.253 175.087021 8.205 184.076019 22.343 187.064056 3.044 187.086288 3.103 188.118622 10.487 189.102707 4.086 196.039505 5.538 200.07077 6.414 204.114105 6.029 210.055008 3.545 212.07103 12.716 213.042786 6.086 214.050369 9.408 215.05809 20.492001 216.066147 11.607 228.066208 32.023998 229.073563 3.2 230.081741 38.200001 231.052963 6.228 240.066269 26.225 242.045471 17.548 243.054138 3.677 246.076797 70.572998 256.060974 100.0 258.076538 6.508 285.087982 15.57 443.170654 8.536 461.182434 33.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010144827 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144827 SCANS=15103 173.521683 5.61 173.529205 5.044 461.181946 13.052 503.229248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144828 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144828 SCANS=15104 72.080826 3.915 123.055244 9.478 135.055466 5.378 135.091751 8.274 147.092239 4.027 159.091843 13.472 161.07132 6.06 162.055191 7.393 170.060928 5.211 171.091705 15.686 173.517761 5.542 173.527115 7.183 228.066254 10.04 230.081421 15.694 240.065781 8.326 242.045456 13.391 246.07666 22.056999 256.060852 75.107002 285.087433 7.127 443.171478 15.415 461.182404 100.0 503.228729 24.02 END IONS BEGIN IONS TITLE=CCMSLIB00010144829 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144829 SCANS=15105 53.038635 9.636 66.010025 16.750999 81.033516 33.682999 81.044754 4.669 115.054543 4.535 119.060471 4.903 123.055336 20.702999 129.070007 5.925 133.076141 13.874 135.055481 10.318 135.091751 12.974 142.065308 8.842 144.080612 3.781 145.076508 4.977 147.091858 11.263 148.039429 3.178 149.023056 3.786 149.070862 4.127 154.065277 5.37 156.081253 5.957 159.091919 34.259998 160.063065 3.107 161.071167 17.518 162.055237 83.101997 169.052505 17.684 170.060379 33.361 171.092026 24.527 173.519135 6.253 175.087021 8.205 184.076126 22.343 187.064056 3.044 187.086288 3.103 188.118622 10.487 189.102707 4.086 196.039505 5.538 200.07077 6.414 204.114105 6.029 210.055008 3.545 212.071243 12.716 213.042786 6.086 214.050369 9.408 215.05809 20.492001 216.066147 11.607 228.066132 32.023998 229.073563 3.2 230.081741 38.200001 231.052963 6.228 240.066101 26.225 242.045471 17.548 243.054138 3.677 246.076736 70.572998 256.060913 100.0 258.076538 6.508 285.087982 15.57 443.170654 8.536 461.182068 33.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010144830 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144830 SCANS=15106 173.521683 5.61 461.181946 13.052 503.229065 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144831 PEPMASS=503.229 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=MCE-DRUG NAME=PF-05221304 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144831 SCANS=15107 72.080826 3.915 123.055244 9.478 135.055466 5.378 135.091751 8.274 147.092239 4.027 159.091843 13.472 161.07132 6.06 162.055191 7.393 170.060928 5.211 171.091705 15.686 173.517761 5.542 228.066254 10.04 230.081421 15.694 240.065781 8.326 242.045456 13.391 246.076584 22.056999 256.060822 75.107002 285.087433 7.127 443.171448 15.415 461.182129 100.0 503.228729 24.02 END IONS BEGIN IONS TITLE=CCMSLIB00010144832 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=MCE-DRUG NAME=1-Phenyl-2-(pyridin-2-yl)ethanamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2 INCHIAUX=FWUQWDCOOWEXRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144832 SCANS=15108 41.038658 0.643 41.516441 0.047 41.768402 0.132 42.033905 0.565 45.020363 0.036 45.524532 0.262 50.015186 0.159 51.022987 3.605 52.01825 0.082 52.030796 0.74 53.038616 3.832 54.033894 0.061 61.007439 0.024 62.015125 0.124 63.022957 2.983 64.018204 0.09 65.038589 1.185 66.046394 0.166 67.041634 0.133 67.054214 1.106 68.049469 0.037 74.015099 0.175 74.09623 0.088 75.022942 0.23 75.93541 0.048 76.030754 0.159 77.038605 1.333 78.033844 13.362 78.035927 0.18 78.038063 0.027 78.046425 0.116 79.041641 1.357 79.054115 3.389 79.059273 0.073 80.049477 0.878 86.015114 0.124 87.022934 1.557 88.018181 0.339 88.030769 0.188 89.038582 3.203 90.033859 0.232 90.046432 0.101 91.05426 0.568 92.049469 0.137 93.05732 0.975 94.057693 0.059 94.065063 34.051998 94.067833 0.396 94.071434 0.301 94.07563 0.229 94.078804 0.158 94.083038 0.07 95.036522 0.046 95.049141 1.199 96.044388 10.561 96.047279 0.119 96.051804 0.052 98.015121 0.292 99.022949 0.263 100.018265 0.03 100.030777 0.076 101.038689 0.029 102.046425 0.239 103.054245 2.185 104.0495 0.909 104.062141 0.044 105.044777 0.147 106.065063 7.135 106.068405 0.058 106.071877 0.103 109.007149 0.023 110.015152 0.085 111.022949 0.149 112.018158 0.036 112.0308 0.032 113.038605 4.004 113.041046 0.03 114.033875 0.669 114.046448 0.396 115.054268 2.469 115.056366 0.029 116.04953 0.262 116.062096 0.083 117.057343 2.266 117.059448 0.026 119.04921 0.04 122.01516 0.094 123.022942 0.101 124.030746 0.053 125.038635 0.141 126.046432 0.416 127.041695 0.062 127.054291 0.147 128.04953 0.667 128.062195 0.38 129.044815 0.052 129.069931 0.235 130.065216 0.647 132.04451 0.042 132.057022 0.092 137.038666 0.292 138.033875 0.034 138.046494 0.474 139.041885 0.04 139.048264 0.089 139.054291 13.281 139.056747 0.183 139.060318 0.108 139.064178 0.022 140.043076 0.056 140.049561 8.484 140.052231 0.027 140.055817 0.047 140.062073 3.374 140.064804 0.031 140.068405 0.024 141.057388 0.458 141.069946 0.167 142.065277 0.061 143.07309 0.087 145.064865 0.29 146.060089 0.194 149.038651 0.1 149.706268 0.035 149.712784 0.054 149.715759 0.08 149.71788 0.055 149.720871 0.053 149.729477 0.024 150.046463 0.827 151.041748 0.025 151.054306 0.374 152.049591 0.231 152.062119 3.003 153.057388 0.102 153.069946 0.65 154.06517 0.498 154.077881 0.209 155.060486 0.137 155.072937 0.025 155.085617 0.37 156.081024 0.057 161.038589 0.119 162.046585 0.086 163.054398 0.374 164.049683 0.187 164.062271 0.114 165.057541 0.46 165.070114 1.256 166.052292 0.031 166.054428 0.025 166.056961 0.113 166.065308 19.416 166.073608 0.152 166.075775 0.059 166.078201 0.039 167.040176 0.138 167.050369 0.037 167.053009 0.025 167.055191 0.043 167.057648 0.04 167.059998 0.077 167.06221 0.184 167.064713 0.376 167.073074 58.779999 167.081406 0.512 167.083771 0.168 167.086304 0.1 167.088638 0.059 167.090912 0.032 167.093353 0.047 167.098587 0.123 167.106812 0.178 167.116119 0.078 169.064957 0.454 170.060303 0.038 173.523941 0.041 173.526596 0.025 175.041748 0.025 176.049759 0.108 177.057556 0.244 178.065506 0.148 179.060654 0.042 179.073303 0.225 180.066254 0.024 180.071548 0.129 180.073624 0.07 180.081039 18.783001 180.090332 0.127 180.093109 0.042 180.098495 0.026 180.118134 0.049 181.088898 3.328 181.946213 0.024 182.051834 0.024 182.058838 0.327 182.066437 0.286 182.070511 0.061 182.076385 0.043 182.079086 0.043 182.081436 0.125 182.084335 0.246 182.087006 0.697 182.089188 0.402 182.096619 100.0 182.106125 0.572 182.108917 0.213 182.11145 0.11 182.11441 0.1 182.116928 0.046 182.126297 0.234 182.130035 0.049 182.134796 0.363 182.145294 0.143 182.156174 0.086 199.123444 2.313 199.180038 0.061 END IONS BEGIN IONS TITLE=CCMSLIB00010144833 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=MCE-DRUG NAME=1-Phenyl-2-(pyridin-2-yl)ethanamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2 INCHIAUX=FWUQWDCOOWEXRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144833 SCANS=15109 42.033871 0.117 45.522568 0.192 45.525166 0.252 51.022858 1.039 53.038486 1.003 65.038445 0.095 67.054024 0.186 74.09623 0.172 75.93541 0.094 77.038445 0.225 78.033669 3.724 79.054039 6.64 79.059273 0.143 80.049332 0.615 91.054153 0.318 93.057327 0.122 94.057159 0.115 94.064934 31.797001 94.071587 0.59 94.07563 0.449 94.078804 0.31 94.083038 0.137 95.048973 1.128 96.044235 9.554 96.051804 0.102 103.054115 2.063 104.049377 0.787 105.044708 0.171 106.064972 11.99 106.072311 0.203 115.054146 2.188 117.057236 2.874 128.062256 0.199 129.069824 0.207 130.065094 0.413 140.062347 0.134 141.057602 0.128 141.070007 0.188 143.072922 0.1 145.064728 0.154 149.717926 0.107 152.061844 0.348 153.06987 0.61 154.064987 0.585 154.077942 0.239 155.060455 0.099 155.085602 0.436 165.070068 1.5 166.065277 0.538 167.039917 0.27 167.073135 47.652 167.098694 0.242 167.106812 0.349 167.116119 0.154 180.081131 13.285 180.118134 0.096 181.088974 3.552 182.058624 0.641 182.066437 0.56 182.096664 100.0 182.126297 0.458 182.134796 0.712 182.14566 0.28 182.156174 0.169 199.123444 4.531 199.180038 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010144834 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=MCE-DRUG NAME=1-Phenyl-2-(pyridin-2-yl)ethanamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2 INCHIAUX=FWUQWDCOOWEXRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144834 SCANS=15110 42.033871 0.245 51.022858 2.18 53.038486 2.104 65.038445 0.2 67.054024 0.389 75.93541 0.198 77.038445 0.472 78.033669 7.816 79.054039 13.933 79.059273 0.301 80.049332 1.291 91.054153 0.667 93.057327 0.256 94.064957 41.283001 94.071579 0.694 94.075562 0.488 94.078979 0.432 95.048973 2.368 96.044235 20.049999 96.051804 0.213 103.054115 4.33 104.049377 1.652 105.044708 0.359 106.06498 25.16 106.072212 0.425 115.054146 4.591 117.057236 6.032 128.062256 0.417 129.069824 0.435 130.065094 0.867 140.062347 0.281 141.057602 0.268 141.070007 0.395 143.072922 0.211 145.064728 0.324 152.061844 0.73 153.06987 1.281 154.064987 1.228 154.077942 0.502 155.060455 0.208 155.085602 0.916 165.070068 3.147 166.065277 1.13 167.039917 0.567 167.07312 100.0 167.098694 0.507 167.106812 0.733 167.116119 0.322 180.081116 27.878 180.118134 0.2 181.088959 7.455 182.096725 27.747999 END IONS BEGIN IONS TITLE=CCMSLIB00010144835 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=MCE-DRUG NAME=1-Phenyl-2-(pyridin-2-yl)ethanamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2 INCHIAUX=FWUQWDCOOWEXRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144835 SCANS=15111 45.52261 0.192 45.52523 0.23 74.096283 0.134 94.064964 31.797001 94.071503 0.59 94.075729 0.398 94.078796 0.31 94.082977 0.13 106.06501 8.606 106.072342 0.138 167.073807 0.266 180.081696 0.237 182.058609 0.641 182.066467 0.518 182.096695 100.0 182.12648 0.432 182.134644 0.654 182.145645 0.26 182.156204 0.169 199.123444 4.531 199.180038 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010144836 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=MCE-DRUG NAME=1-Phenyl-2-(pyridin-2-yl)ethanamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2 INCHIAUX=FWUQWDCOOWEXRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144836 SCANS=15112 45.522514 0.152 45.525108 0.253 74.096191 0.173 79.054001 0.1 94.057159 0.116 94.064888 30.569 94.071678 0.516 94.075584 0.452 94.078682 0.288 94.083099 0.138 106.064926 11.098 106.072395 0.176 149.717926 0.108 167.073395 0.692 180.081329 0.362 181.089355 0.166 182.058655 0.619 182.066422 0.563 182.096634 100.0 182.126129 0.461 182.134933 0.716 182.14566 0.281 182.156143 0.162 199.123459 1.147 END IONS BEGIN IONS TITLE=CCMSLIB00010144837 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144837 SCANS=15113 42.033852 0.656 44.049522 7.45 51.02298 1.716 53.029972 0.223 53.038628 1.181 54.033909 0.131 55.05431 0.121 56.049534 1.256 61.010612 0.1 63.022869 0.305 65.038582 0.642 66.033882 0.237 67.041656 0.308 67.054276 0.114 68.049416 0.764 69.044739 0.211 70.064873 0.914 71.060448 0.289 75.022881 0.073 76.030685 0.182 77.038574 5.102 80.049438 4.81 81.05732 0.562 82.065079 2.984 84.080505 0.342 89.038498 0.581 91.054138 0.369 92.049461 0.758 93.044746 0.457 93.05735 0.269 94.052605 0.1 94.06514 0.276 95.049118 10.706 95.060379 0.473 103.054222 0.207 104.025742 0.123 104.049492 0.538 105.044724 1.599 106.052475 0.169 107.060303 0.097 109.075974 1.968 110.060081 0.275 113.038536 0.193 114.033768 0.071 114.046394 0.127 114.091171 2.254 115.054192 1.379 116.049454 0.168 116.06208 0.163 117.057304 0.292 117.070015 0.093 118.065117 0.377 119.060402 0.618 120.068138 0.083 120.08075 0.227 126.046387 0.076 128.049469 0.136 128.062027 0.286 129.0448 0.088 129.069885 0.364 130.065216 0.242 131.060379 0.077 132.02063 0.103 135.079117 0.256 136.087006 0.078 139.054245 0.44 140.049484 0.456 141.057297 0.187 141.069809 0.27 142.052628 0.077 142.065109 11.09 142.068604 0.09 142.077408 0.087 143.072952 0.827 144.080811 0.562 145.028305 0.193 145.064774 0.156 145.075974 0.132 149.699173 0.099 149.705246 0.155 149.711868 0.247 149.713318 0.093 149.716003 0.334 149.718979 0.174 149.722855 0.243 149.729401 0.12 149.73587 0.077 150.046402 0.149 153.044693 0.083 154.065155 0.165 155.060394 0.24 156.080826 0.253 157.075882 0.109 157.08873 0.119 158.084106 0.074 158.096436 0.192 160.015564 0.266 166.065201 0.141 167.060425 0.109 167.073059 0.518 168.068314 0.754 168.080887 0.645 169.07608 4.657 170.083954 0.251 171.091751 0.246 173.515869 0.138 173.521179 0.077 173.524017 0.193 173.53067 0.144 175.039078 0.773 179.060425 0.094 181.076019 0.149 182.071228 0.086 182.083969 0.14 183.091782 1.031 184.099594 0.366 185.107422 2.072 186.1026 0.736 188.010574 0.454 195.091827 0.243 196.087067 0.846 197.094849 0.249 203.033905 0.521 210.102829 0.189 211.110519 0.1 212.07103 0.278 212.099808 0.119 212.102875 0.317 212.106369 0.531 212.108765 0.565 212.118332 100.0 212.127838 0.355 212.130234 0.726 212.133804 0.194 212.137146 0.108 212.155167 0.172 212.166275 0.329 215.035065 0.123 216.041824 0.165 231.029022 3.099 231.055588 0.102 299.187103 7.19 END IONS BEGIN IONS TITLE=CCMSLIB00010144838 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144838 SCANS=15114 42.033653 0.695 44.049309 3.963 53.030392 0.257 61.010612 0.222 68.049065 0.436 70.064789 2.033 77.038315 0.547 80.049103 1.481 82.064751 1.15 84.080505 0.762 91.053856 0.453 95.048805 1.697 109.075783 1.393 114.091087 5.017 142.064865 4.558 145.028366 0.43 160.015686 0.593 169.075943 4.49 171.091675 0.416 173.515869 0.306 173.521866 0.364 173.53067 0.321 175.039169 1.469 183.091827 0.593 184.099411 0.42 185.107391 3.072 186.102402 0.67 188.010635 1.011 195.091888 0.368 196.087082 0.561 203.033813 0.875 212.07103 0.618 212.118347 100.0 212.155167 0.384 212.166275 0.732 215.035065 0.274 216.041824 0.367 231.029175 4.828 231.055588 0.227 299.187103 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144839 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144839 SCANS=15115 42.033653 1.372 44.049309 7.824 68.049065 0.861 70.064789 4.014 77.038315 1.08 80.049103 2.924 82.064751 2.27 84.080505 1.505 91.053856 0.894 95.048805 3.351 109.075783 2.751 114.091034 9.904 142.064865 8.998 145.028366 0.85 160.015686 1.17 169.075943 8.865 171.091675 0.821 173.521439 0.687 175.038971 2.901 183.091827 1.17 184.099411 0.83 185.107391 6.065 186.102402 1.322 188.010635 1.996 195.091888 0.726 196.087082 1.109 203.033798 1.728 212.118347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144840 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144840 SCANS=15116 53.030392 0.257 61.010612 0.222 114.091049 2.833 173.522278 0.364 173.530045 0.294 175.039764 0.492 203.033844 0.469 212.070984 0.618 212.118332 100.0 212.155167 0.384 212.166122 0.732 215.035782 0.274 216.042557 0.296 231.02919 3.982 231.055588 0.227 299.187378 1.549 END IONS BEGIN IONS TITLE=CCMSLIB00010144841 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144841 SCANS=15117 114.091484 1.239 173.515869 0.408 173.531235 0.428 212.071075 0.737 212.118362 100.0 212.166473 0.728 215.034348 0.358 216.041229 0.489 231.02916 6.433 299.187073 21.316 END IONS BEGIN IONS TITLE=CCMSLIB00010144842 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144842 SCANS=15118 42.033653 1.372 44.049294 7.824 68.049065 0.861 70.064774 4.014 77.038315 1.08 80.049103 2.924 82.064743 2.27 84.080505 1.505 91.053856 0.894 95.048759 3.351 109.075783 2.751 114.090996 9.904 142.064819 8.998 145.028366 0.85 160.015686 1.17 169.075928 8.865 171.091675 0.821 175.038971 2.901 183.091827 1.17 184.099411 0.83 185.107346 6.065 186.102402 1.322 188.010605 1.996 195.091888 0.726 196.087082 1.109 203.033798 1.728 212.118301 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144843 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144843 SCANS=15119 53.030392 0.257 61.010612 0.222 114.091019 2.833 173.530045 0.294 175.039764 0.492 203.033844 0.469 212.070984 0.618 212.118256 100.0 212.155167 0.384 212.166122 0.732 215.035782 0.274 216.042557 0.296 231.029114 3.982 231.055588 0.227 299.187408 1.549 END IONS BEGIN IONS TITLE=CCMSLIB00010144844 PEPMASS=299.187 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=MCE-DRUG NAME=minaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144844 SCANS=15120 114.091484 1.239 173.515869 0.408 173.531235 0.428 212.071075 0.737 212.118332 100.0 212.166473 0.728 215.034348 0.358 216.041229 0.489 231.029114 6.433 299.18692 21.316 END IONS BEGIN IONS TITLE=CCMSLIB00010144845 PEPMASS=424.013 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=MCE-DRUG NAME=Carboxyamidotriazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1 INCHI=InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27) INCHIAUX=WNRZHQBJSXRYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144845 SCANS=15121 138.994324 100.0 149.713196 38.125999 149.723999 27.792999 173.527298 49.584999 211.966599 72.954002 268.969025 45.634998 296.964569 35.726002 END IONS BEGIN IONS TITLE=CCMSLIB00010144846 PEPMASS=424.013 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=MCE-DRUG NAME=Carboxyamidotriazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1 INCHI=InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27) INCHIAUX=WNRZHQBJSXRYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144846 SCANS=15122 138.994171 100.0 149.713196 38.125999 149.723999 27.792999 211.966599 72.954002 268.969025 45.634998 END IONS BEGIN IONS TITLE=CCMSLIB00010144848 PEPMASS=424.013 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=MCE-DRUG NAME=Carboxyamidotriazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1 INCHI=InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27) INCHIAUX=WNRZHQBJSXRYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144848 SCANS=15124 138.994659 93.837997 173.52774 100.0 296.964569 72.049004 END IONS BEGIN IONS TITLE=CCMSLIB00010144849 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ebrotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144849 SCANS=15125 42.033825 0.603 43.029072 3.665 44.979382 8.351 58.995029 0.21 61.0107 0.422 67.029053 0.385 68.024277 2.367 69.044571 3.049 70.994904 12.989 76.030685 0.267 79.028877 0.817 85.050781 2.564 86.005737 5.662 86.034851 1.087 88.021393 4.593 94.041283 0.394 102.024452 1.659 111.001106 1.66 113.016693 100.0 113.024506 1.83 113.031067 1.125 113.034866 0.764 115.032181 0.48 138.012085 74.444 138.036697 0.581 140.027847 0.21 144.988968 0.661 149.683853 0.208 149.691498 0.208 149.695038 0.21 149.698715 0.232 149.702454 0.424 149.706268 0.53 149.710785 0.802 149.715317 1.752 149.718002 1.183 149.71962 0.222 149.722107 0.683 149.725967 0.609 149.729919 0.415 149.733658 0.247 149.73732 0.198 149.744522 0.195 155.038696 78.877998 155.068558 0.598 156.02269 1.827 156.045731 0.431 157.054703 0.929 169.984497 0.613 172.95993 1.095 173.020447 0.444 173.519318 0.752 173.524017 0.827 173.525909 0.646 173.530075 0.642 182.955475 1.733 192.973663 0.309 198.015701 1.226 213.035782 0.278 218.91153 2.047 242.053452 1.656 355.915863 0.322 372.942719 2.049 434.961426 0.584 459.95694 2.422 476.983643 16.518999 END IONS BEGIN IONS TITLE=CCMSLIB00010144850 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ebrotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144850 SCANS=15126 42.033718 0.48 43.028984 2.888 44.979301 4.134 61.01075 0.422 68.024155 0.802 69.044479 3.049 70.994797 11.315 79.028831 0.817 85.050713 1.879 86.005669 5.662 86.034851 1.087 88.021378 4.593 102.024452 1.659 111.001083 1.66 113.016678 100.0 113.024506 1.83 113.031067 1.125 113.034866 0.764 115.032181 0.48 138.0121 74.444 138.036697 0.581 144.988968 0.661 155.038712 78.877998 155.068558 0.598 156.022781 1.827 156.045731 0.431 157.054703 0.929 169.984741 0.613 172.960266 0.709 173.020447 0.444 173.519318 0.752 173.530075 0.642 182.955994 0.672 198.015747 1.226 218.911911 2.047 242.053665 1.656 372.942719 2.049 434.961426 0.584 459.95694 2.422 476.983643 16.518999 END IONS BEGIN IONS TITLE=CCMSLIB00010144851 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ebrotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144851 SCANS=15127 42.033718 0.48 43.028984 2.888 44.979301 4.134 61.01075 0.422 68.024155 0.802 69.044479 3.049 70.994797 11.315 79.028831 0.817 85.050713 1.879 86.005669 5.662 86.034653 0.8 88.021378 4.593 102.024452 1.659 111.001083 1.66 113.01667 100.0 113.024506 1.83 113.031067 1.125 113.034866 0.764 115.032181 0.48 138.012085 74.444 138.036697 0.581 144.988968 0.661 155.038666 48.182999 156.022781 1.827 156.045731 0.431 169.984741 0.613 172.960266 0.709 173.020447 0.444 182.955994 0.672 198.016266 0.45 218.911911 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010144852 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ebrotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144852 SCANS=15128 86.034859 2.734 113.017006 1.486 138.012146 2.262 155.038681 100.0 173.530075 2.269 242.05368 3.705 372.942474 3.156 434.961243 1.489 459.957581 5.931 476.983612 58.354 END IONS BEGIN IONS TITLE=CCMSLIB00010144853 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ebrotidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144853 SCANS=15129 86.034996 1.379 113.016975 2.434 138.01239 2.595 155.038742 100.0 155.068558 0.758 157.054703 1.177 173.519318 0.953 198.015549 1.554 242.053665 2.1 372.942841 2.598 434.961548 0.741 459.956482 3.071 476.983673 9.289 END IONS BEGIN IONS TITLE=CCMSLIB00010144854 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144854 SCANS=15130 42.033909 0.235 50.015152 0.664 51.022964 26.674 53.038624 2.691 55.017918 0.155 65.038559 0.43 67.054199 0.166 77.038551 14.3 78.046356 0.256 79.054184 19.957001 79.05632 0.263 81.033546 0.133 95.049126 29.429001 95.052177 0.339 102.04641 0.274 103.054184 12.974 104.062202 0.163 105.044731 4.51 105.065651 0.471 105.069794 100.0 105.073105 0.988 105.075317 0.359 105.077408 0.806 105.082207 0.703 105.085907 0.41 115.011932 0.343 115.054352 0.131 129.057343 0.123 130.065063 0.645 138.011627 0.253 149.710052 0.154 149.712509 0.122 149.715729 0.736 149.71788 0.443 149.72171 0.163 152.062073 0.65 155.038544 0.376 157.034637 0.481 165.069962 1.382 173.521606 0.262 173.523743 0.531 173.526703 0.454 173.531479 0.276 176.062164 0.17 178.077881 0.632 187.054214 0.129 188.062393 0.196 189.069977 2.991 190.077835 2.533 191.085617 3.991 192.093353 0.241 193.101379 0.481 202.077744 1.753 203.085648 0.522 204.080887 0.316 205.088608 0.128 215.085724 0.414 216.081284 0.121 216.093704 0.254 217.088837 0.474 217.101379 0.986 218.096695 0.308 219.104584 0.284 220.112259 0.258 221.096619 0.271 226.077957 0.384 227.08577 0.371 228.080795 0.469 228.093536 0.326 229.088715 0.24 229.100998 0.152 230.096664 1.254 231.104385 0.167 233.107468 0.154 234.127838 0.689 237.09079 0.358 241.089035 0.194 242.096527 0.396 243.104523 0.667 244.112335 2.916 245.107574 0.317 245.120071 0.577 246.091354 0.214 246.115753 0.833 246.127899 0.821 247.123154 0.475 248.130936 0.154 261.138824 0.718 263.107147 0.48 265.086243 4.695 272.107208 0.569 289.133667 0.157 290.11792 9.788 292.121063 0.74 307.144897 3.395 308.128479 0.306 318.113281 1.832 335.139404 4.435 379.129242 1.52 483.189301 0.342 END IONS BEGIN IONS TITLE=CCMSLIB00010144855 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144855 SCANS=15131 51.022701 0.687 77.038185 0.881 79.053902 5.77 95.04882 2.802 103.053932 4.759 105.069595 100.0 105.077385 1.789 105.082207 1.559 105.085907 0.908 115.011932 0.761 138.011627 0.561 155.038544 0.834 157.034637 1.066 173.523605 1.179 173.527206 1.008 173.531479 0.613 178.077972 1.401 190.078049 1.118 191.085587 5.447 193.101379 1.066 202.077408 1.419 217.101349 2.188 220.112427 0.571 221.096619 0.602 234.127838 1.528 237.090683 0.793 244.112473 3.561 246.116241 1.032 247.123184 0.781 263.107483 1.065 265.086395 9.368 272.107269 1.261 290.118439 7.316 292.121124 1.641 307.145111 7.53 308.128479 0.679 318.113403 4.063 335.139557 9.837 379.129242 3.372 483.189301 0.758 END IONS BEGIN IONS TITLE=CCMSLIB00010144856 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144856 SCANS=15132 51.022701 0.967 77.038185 1.242 79.053886 8.128 95.04882 3.947 103.053902 6.704 105.069542 100.0 105.077568 1.756 105.082054 1.6 105.086014 1.127 115.011932 1.072 138.011627 0.79 173.523605 1.661 178.077972 1.974 190.078049 1.574 191.085587 7.673 193.101379 1.502 202.077408 1.999 217.10144 3.082 220.112427 0.805 221.096619 0.848 234.127838 2.153 237.090683 1.117 244.11235 5.016 246.116241 1.454 247.123184 1.1 263.107483 1.5 265.086304 13.197 272.106995 1.158 290.118286 6.49 292.121124 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010144857 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144857 SCANS=15133 79.05397 1.064 103.054077 0.962 105.06974 100.0 105.07695 1.749 105.082634 1.477 155.038544 0.834 157.034637 1.066 173.526749 1.008 217.101013 0.616 244.112717 2.043 265.086639 5.343 272.107452 1.261 290.118683 7.316 307.145477 7.53 308.128479 0.679 318.113464 4.063 335.140259 5.754 END IONS BEGIN IONS TITLE=CCMSLIB00010144858 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144858 SCANS=15134 105.069466 100.0 105.07769 2.122 105.081917 1.849 105.085808 1.078 173.527679 1.148 173.531479 0.727 244.112396 0.671 265.086121 2.639 290.117737 2.119 307.144287 4.204 318.113281 2.473 335.13916 11.67 379.129242 4.0 483.189301 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010144859 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144859 SCANS=15135 51.022701 0.967 77.038185 1.242 79.053848 8.128 95.048805 3.947 103.05381 6.704 105.069481 100.0 105.077568 1.756 105.082054 1.6 105.086014 1.127 115.011932 1.072 138.011627 0.79 178.077972 1.974 190.078049 1.574 191.08551 7.673 193.101379 1.502 202.077408 1.999 217.101227 3.082 220.112427 0.805 221.096619 0.848 234.127838 2.153 237.090683 1.117 244.112106 5.016 246.116241 1.454 247.123184 1.1 263.107483 1.5 265.086151 13.197 272.106995 1.158 290.117981 6.49 292.121124 2.312 END IONS BEGIN IONS TITLE=CCMSLIB00010144860 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144860 SCANS=15136 79.05397 1.064 103.054077 0.962 105.069748 100.0 105.07695 1.749 105.082634 1.477 155.038544 0.834 157.034637 1.066 173.52681 1.008 217.101013 0.616 244.112717 2.043 265.086792 5.343 272.107452 1.261 290.118713 7.316 307.145538 7.53 308.128479 0.679 318.113617 4.063 335.140228 5.754 END IONS BEGIN IONS TITLE=CCMSLIB00010144861 PEPMASS=483.191 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=MCE-DRUG NAME=BMS-986020 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 INCHI=InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1 INCHIAUX=GQBRZBHEPUQRPL-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144861 SCANS=15137 105.069412 100.0 105.07769 2.122 105.081917 1.849 105.085808 1.078 173.531479 0.727 244.112396 0.671 265.086121 2.639 290.117737 2.119 307.144226 4.204 318.113281 2.473 335.13916 11.67 379.128998 4.0 483.189301 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010144862 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144862 SCANS=15138 41.038651 1.545 42.033928 0.335 44.049507 0.441 44.979416 35.160999 50.015163 2.494 51.02298 71.706001 53.038624 7.046 55.017891 2.299 55.054241 0.938 56.0495 24.766001 63.022953 0.59 65.038567 1.583 67.054214 2.363 75.022911 0.485 76.030731 0.62 77.038567 51.237999 77.040565 0.763 78.046402 1.394 79.054207 39.417999 79.05629 0.576 81.03347 0.648 89.038506 0.805 90.046432 0.338 91.05423 3.992 93.069824 0.356 95.049133 100.0 95.0522 1.136 95.085503 1.698 102.04641 2.716 105.044731 7.752 106.065132 0.534 107.047043 0.362 107.049118 87.240997 107.052399 0.96 109.064735 1.227 109.10112 0.751 118.065109 0.459 123.026245 23.747 123.044037 8.391 125.059708 12.485 126.046417 0.696 127.054192 0.559 128.062073 8.139 130.065063 0.341 134.059998 1.547 135.025986 3.534 135.04393 73.240997 135.046432 0.489 135.053146 1.606 135.05542 3.491 138.127701 51.185001 149.709213 0.347 149.713089 1.595 149.716064 3.358 149.720306 0.689 152.070328 1.688 152.143173 1.259 161.041687 2.278 173.51651 1.1 173.519333 0.801 173.522293 1.721 173.525284 1.735 173.533951 0.799 179.052536 2.328 190.159012 2.268 197.063187 0.826 202.086258 2.481 239.211655 0.882 312.105957 1.083 330.116119 40.618999 467.236816 2.864 568.322144 8.406 END IONS BEGIN IONS TITLE=CCMSLIB00010144863 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144863 SCANS=15139 79.054008 2.186 95.049019 1.275 107.049004 2.696 109.064735 1.676 123.026093 11.627 125.059799 1.597 134.059937 2.113 135.025589 3.928 135.043823 100.0 135.053146 2.192 135.056137 1.1 138.127487 4.939 152.070328 2.304 152.143173 1.72 161.041687 3.111 173.51651 1.503 173.519333 1.093 173.522537 2.35 173.533951 1.091 179.052536 3.179 190.159012 3.097 197.063187 1.128 202.086258 3.388 239.211655 1.204 312.105957 1.478 330.116119 55.459 467.236938 3.91 568.322144 11.477 END IONS BEGIN IONS TITLE=CCMSLIB00010144864 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144864 SCANS=15140 79.054008 2.186 95.049019 1.275 107.049004 2.696 109.064735 1.676 123.026154 11.627 125.059799 1.597 134.059937 2.113 135.025696 3.928 135.04393 100.0 135.053146 2.192 138.127625 4.69 152.070419 2.304 152.143448 1.287 161.041885 3.111 173.519333 1.093 173.533951 1.091 179.052689 3.179 190.159271 3.097 197.063187 1.128 202.086395 3.388 312.106781 1.039 330.11673 8.095 END IONS BEGIN IONS TITLE=CCMSLIB00010144865 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144865 SCANS=15141 173.51651 13.092 239.211655 10.491 330.11676 80.122002 467.239197 20.066999 568.322144 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144866 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144866 SCANS=15142 123.025902 6.662 135.025162 1.797 135.043594 79.296997 135.056137 1.983 138.12735 8.906 152.070236 3.796 152.142975 3.101 161.041382 3.619 173.522537 4.237 179.052338 4.401 190.158707 4.67 202.086044 3.871 312.105408 2.666 330.115936 100.0 467.235565 7.05 END IONS BEGIN IONS TITLE=CCMSLIB00010144867 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144867 SCANS=15143 79.054047 2.277 107.048981 2.413 109.06514 1.036 123.026123 11.165 125.059906 1.131 134.059952 1.646 135.025543 3.135 135.043884 100.0 135.053192 1.884 138.127563 4.771 152.070389 2.067 152.143356 1.223 161.041809 2.879 173.519333 1.138 179.052612 2.791 190.15918 2.99 202.085739 1.988 330.116577 8.431 END IONS BEGIN IONS TITLE=CCMSLIB00010144868 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144868 SCANS=15144 173.517242 13.092 239.211655 10.491 330.11673 80.122002 467.239044 20.066999 568.322388 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144869 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144869 SCANS=15145 123.025978 6.055 135.025162 1.797 135.043594 79.296997 138.127258 8.906 152.07048 3.686 152.143051 3.101 161.041351 3.619 173.522141 4.199 179.052246 4.401 190.158844 4.597 202.086304 3.871 312.105011 2.666 330.115875 100.0 467.23526 7.05 END IONS BEGIN IONS TITLE=CCMSLIB00010144870 PEPMASS=239.118 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=MCE-DRUG NAME=Semaxanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8- INCHIAUX=WUWDLXZGHZSWQZ-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144870 SCANS=15146 42.033882 0.466 51.022964 2.387 53.038628 0.654 61.010468 2.24 63.022915 0.549 65.038559 1.92 66.046371 0.57 67.041641 0.537 67.053932 0.524 74.015076 0.225 75.022942 0.244 76.030777 0.187 77.038559 0.649 78.033798 7.245 79.041679 0.603 79.054184 1.717 80.049446 3.425 81.057281 1.847 87.022926 0.186 89.038498 0.468 90.046356 0.244 91.041588 0.186 91.05423 0.43 92.049438 1.121 93.057388 0.203 94.064896 5.392 95.049095 2.386 96.044357 10.298 98.015045 0.219 102.04641 0.233 103.054054 0.823 105.044731 0.414 106.065063 9.795 107.072861 19.018 108.044434 0.225 108.080673 0.234 110.060104 0.305 113.038589 0.271 115.054153 0.748 116.049492 0.496 117.057281 1.973 118.065193 0.189 119.049171 0.246 122.059959 1.424 125.038582 0.23 126.046356 0.224 127.054344 0.283 128.049469 0.93 128.062012 0.266 129.04483 0.278 129.057297 0.829 130.065033 7.492 132.044388 1.701 140.049606 0.456 141.069839 0.681 143.060455 0.269 144.044479 0.572 145.064804 0.826 146.060028 0.797 149.705719 0.257 149.713257 0.578 149.716217 0.712 149.719254 0.596 149.722504 0.379 149.729858 0.25 150.046417 1.539 151.054199 1.048 152.049484 0.431 152.062027 2.793 153.044739 0.608 153.057297 0.918 153.065399 0.579 153.069748 0.302 154.065109 5.424 155.060364 0.42 155.072891 0.753 158.060028 5.119 163.054321 0.248 165.069885 0.404 166.065231 0.431 167.073059 5.287 167.085968 0.513 168.076538 0.189 168.080887 6.129 169.06488 6.486 169.07608 0.26 169.088654 0.276 170.060089 0.768 170.068329 0.482 170.096786 0.94 171.055389 1.391 173.522079 0.226 173.52417 0.374 173.525833 0.714 174.04657 0.443 175.041733 0.327 175.054489 0.189 176.06218 4.476 177.057434 3.438 177.069962 1.674 178.061157 0.175 178.065247 5.354 178.078323 0.421 178.95787 2.146 179.060501 3.041 179.068542 0.773 179.073059 3.182 180.068329 0.501 180.076385 0.56 180.080917 2.843 181.076126 1.716 181.088928 0.828 182.060272 0.647 182.096634 2.335 183.068008 0.999 184.113007 0.4 190.06517 0.271 191.07312 0.521 192.068222 0.219 192.080765 0.316 193.065002 0.203 193.076187 0.599 193.088745 1.045 194.060104 0.559 194.083984 1.402 194.096558 5.088 195.080856 0.248 195.091766 26.718 195.099869 0.252 195.10405 1.132 196.075867 2.025 196.099579 29.362 196.112045 1.332 197.070969 1.928 197.083771 0.236 198.091644 0.938 201.057434 0.677 202.065323 0.672 203.060516 1.307 203.073074 7.291 204.055878 0.198 204.068542 0.694 204.080948 27.855 205.064774 0.251 205.076187 35.577999 205.087646 0.409 206.06015 0.318 206.062302 0.368 206.079437 1.301 206.084061 15.353 207.06778 0.344 207.087326 3.419 207.091583 5.462 208.063293 2.331 208.075592 0.196 208.951263 0.446 209.071167 1.46 209.107605 0.761 210.110794 0.463 210.112961 0.734 211.086411 0.552 211.123276 3.764 219.091797 0.506 220.0952 0.238 220.099106 0.551 221.071152 0.528 221.103043 0.289 221.107803 2.7 222.079147 0.258 222.091522 9.013 222.111053 4.762 223.073944 0.387 223.076614 0.212 223.080032 0.301 223.086823 59.372002 223.099411 0.202 223.112076 0.38 224.081604 0.431 224.084198 0.361 224.094574 87.611 224.104874 0.286 224.107559 0.636 224.111252 0.231 237.103012 0.672 238.106857 1.216 239.117935 100.0 239.174423 0.716 END IONS BEGIN IONS TITLE=CCMSLIB00010144871 PEPMASS=239.118 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=MCE-DRUG NAME=Semaxanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8- INCHIAUX=WUWDLXZGHZSWQZ-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144871 SCANS=15147 42.033852 0.359 61.010468 2.24 67.053932 0.524 80.049225 1.049 81.057175 1.041 94.064896 5.392 95.04895 0.451 103.054054 0.823 106.064926 2.111 107.072777 9.066 115.053932 0.545 116.049545 0.496 117.057281 0.978 122.059959 1.424 128.049438 0.395 130.065033 7.492 132.044388 1.701 146.059891 0.797 152.061737 0.726 154.065002 1.722 155.072754 0.753 158.060028 5.119 165.069748 0.404 167.072937 1.132 167.085968 0.513 168.080872 0.998 170.096786 0.94 173.527222 0.714 176.062729 0.45 177.069778 0.777 178.078323 0.421 178.95787 2.146 179.072891 1.371 180.080994 2.819 181.076096 1.003 181.090027 0.394 182.060333 0.647 182.096771 2.335 183.068008 0.999 184.113007 0.4 193.088776 1.045 194.096573 5.088 195.091873 8.983 196.076813 0.605 196.09964 10.252 197.070877 0.579 198.091721 0.938 203.073212 0.89 204.081177 7.67 205.076324 2.421 206.062302 0.368 206.084167 6.629 207.067429 0.344 207.090881 5.462 208.951263 0.446 209.071198 1.46 209.107605 0.478 210.112961 0.734 211.086273 0.552 211.123276 3.764 219.091675 0.506 220.099106 0.551 221.107803 2.7 222.091522 3.218 222.11171 1.97 223.087097 18.931 223.112076 0.38 224.094894 35.182999 237.103012 0.672 238.106857 1.216 239.117935 100.0 239.174423 0.716 END IONS BEGIN IONS TITLE=CCMSLIB00010144872 PEPMASS=239.118 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=MCE-DRUG NAME=Semaxanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8- INCHIAUX=WUWDLXZGHZSWQZ-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144872 SCANS=15148 42.033852 1.897 61.010445 9.874 67.053932 2.767 80.049225 5.542 81.057159 5.5 94.064919 21.039 95.04895 2.382 103.054054 4.347 106.064919 11.151 107.072746 37.365002 115.053932 2.877 116.049355 2.62 117.057243 5.165 122.059723 3.043 128.049438 2.087 130.065002 39.576 132.044342 8.984 146.059937 4.21 152.061737 3.837 154.064957 9.095 155.072754 3.978 158.059982 10.425 165.069748 2.132 167.072937 5.978 167.086319 2.678 168.080872 5.269 170.096741 2.291 176.062729 2.379 177.069931 4.107 178.078323 2.224 179.072891 7.242 180.080994 14.89 181.076096 5.296 182.096695 12.332 183.067978 5.279 193.088806 5.518 194.096558 15.225 195.091873 47.452 196.077148 2.577 196.099579 49.654999 197.070877 3.057 203.073212 4.703 204.081161 23.638 205.076324 12.788 206.062302 1.945 206.084152 26.292999 207.090927 28.854 209.071198 7.712 209.107605 2.527 210.112823 3.875 219.091675 2.672 220.098587 2.792 221.10791 2.492 222.111771 1.902 223.087082 100.0 224.09491 54.891998 237.103088 1.941 238.106598 2.047 END IONS BEGIN IONS TITLE=CCMSLIB00010144873 PEPMASS=239.118 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=MCE-DRUG NAME=Semaxanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8- INCHIAUX=WUWDLXZGHZSWQZ-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144873 SCANS=15149 61.01041 0.437 94.064766 2.597 107.072617 1.149 122.060165 0.385 158.059967 1.768 173.527222 0.714 178.957748 2.146 194.096191 0.535 196.098694 0.45 198.091125 0.49 208.951263 0.446 211.123062 1.831 221.107727 1.341 222.091522 2.483 222.111618 0.668 224.094696 6.498 239.11792 100.0 239.174423 0.716 END IONS BEGIN IONS TITLE=CCMSLIB00010144874 PEPMASS=239.118 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=MCE-DRUG NAME=Semaxanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8- INCHIAUX=WUWDLXZGHZSWQZ-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144874 SCANS=15150 61.010498 6.366 81.057213 1.139 94.064934 15.324 106.064964 1.722 107.072815 25.768999 116.049805 1.062 117.057381 1.133 122.059998 4.048 130.065079 15.006 132.044449 3.737 146.05983 2.029 154.06517 1.206 158.060074 14.548 167.085632 1.458 170.096802 2.672 177.069489 1.101 178.95874 0.886 180.081009 6.178 181.090027 1.12 182.060333 1.84 182.096878 4.443 183.068039 2.016 184.113007 1.137 193.088715 1.454 194.096634 14.462 195.091904 4.458 196.076553 1.721 196.099747 29.138 198.092026 2.667 204.081192 21.801001 206.084167 18.841999 207.067429 0.979 207.09082 12.571 209.071213 1.865 210.113098 2.058 211.086273 1.569 211.123383 10.698 220.099594 1.566 221.107834 7.673 222.091522 9.147 222.111725 5.599 223.087128 29.166 223.112076 1.08 224.094925 100.0 237.102982 1.91 238.106949 3.457 239.11824 15.873 END IONS BEGIN IONS TITLE=CCMSLIB00010144875 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144875 SCANS=15151 41.038757 0.033 42.010136 0.046 43.017952 1.517 45.033607 0.587 45.764725 0.023 50.015205 0.031 51.023026 0.071 51.764664 0.022 52.030815 0.074 52.268742 0.024 53.002335 0.052 53.038681 0.107 55.017933 0.5 57.01355 1.575 57.033577 0.173 59.02919 0.388 60.275833 0.03 62.015137 0.062 63.022942 1.69 65.038635 0.799 67.054283 0.549 67.271744 0.24 67.276421 0.241 68.997177 0.094 71.012833 0.03 71.049171 0.141 74.015091 0.17 75.022934 0.119 76.030731 0.111 77.038635 0.216 78.046463 0.289 79.021217 0.039 79.054276 0.233 80.025803 0.086 81.013504 0.641 81.033562 0.38 82.004944 0.036 83.029152 5.339 83.031418 0.051 85.028465 0.439 86.015099 0.136 87.022919 1.125 88.030792 0.065 89.038582 0.305 91.054291 2.76 92.025795 0.053 93.033638 0.023 93.069954 0.14 94.021416 0.036 95.04921 3.461 95.052895 0.033 95.054977 0.051 96.03698 0.105 97.044876 0.04 98.015083 0.267 98.03627 0.053 99.022926 0.164 100.030769 0.058 101.038681 0.024 102.046463 0.323 103.054291 0.358 105.013519 0.075 105.044838 0.116 105.069893 0.03 106.0214 0.052 106.041481 0.151 107.02916 4.299 107.03347 0.033 107.049217 1.882 108.05706 0.176 109.007233 0.05 109.028503 0.701 109.040581 0.03 109.044868 4.851 109.049362 0.035 109.051651 0.077 109.064659 0.128 110.015121 0.199 111.022919 0.454 112.030632 0.023 113.03894 0.712 115.054314 1.857 117.069977 0.288 118.021362 0.023 119.049286 0.137 120.03698 0.171 121.044891 0.446 121.064873 5.42 121.073067 0.069 122.015099 0.205 123.02404 1.125 123.035461 0.207 123.044121 5.612 123.049393 0.037 123.060509 0.934 124.030746 0.055 125.038612 0.057 125.059792 0.045 126.046394 0.137 127.054291 0.113 129.013474 0.034 129.0448 0.076 130.041397 0.45 131.02916 0.116 131.049271 0.376 131.999359 0.043 132.037079 0.226 133.007385 0.056 133.021194 0.153 133.036362 0.046 133.039261 0.161 133.044861 26.417999 133.04718 0.317 133.050552 0.161 133.05246 0.069 133.055054 0.03 133.064377 0.773 133.075607 0.086 134.015106 0.153 134.052826 0.035 135.022934 0.243 135.044128 0.359 135.060577 2.287 135.072998 0.048 136.030701 0.027 137.038635 0.198 138.046432 0.025 139.05426 0.061 143.049225 0.024 143.060379 0.029 145.064926 3.853 146.01506 0.042 146.052811 2.613 147.022736 0.027 147.044724 0.304 147.060593 3.885 149.703705 0.031 149.710831 0.039 149.713272 0.061 149.716492 0.096 149.719742 0.06 149.727676 0.032 152.062103 0.137 153.013428 0.044 153.069992 0.028 155.060516 0.304 157.0448 0.079 158.052567 0.023 158.072586 0.113 159.060669 0.593 160.052155 0.03 160.068542 0.308 161.039551 0.293 161.076233 0.178 163.054459 0.335 164.062332 0.028 165.070129 0.603 168.037094 0.073 169.064957 0.069 170.052826 0.538 171.06076 0.656 172.068542 0.259 173.039612 0.05 173.051239 0.085 173.060196 0.038 173.076706 0.077 173.520798 0.063 173.524536 0.064 173.526688 0.023 173.530014 0.045 174.046494 0.038 175.054611 0.025 176.062408 0.162 177.070175 0.917 178.078033 0.704 179.029312 0.084 179.085968 0.128 180.037018 0.042 181.044922 0.482 182.052811 0.164 183.051315 0.07 183.05571 0.025 183.060699 11.819 183.070557 0.075 184.068604 0.59 185.038712 0.27 185.076477 0.345 186.046585 0.304 187.054352 1.301 188.06221 0.337 189.070038 3.245 189.080399 0.024 190.077957 0.207 191.0858 0.413 192.037048 0.054 192.057175 0.024 193.064941 0.058 193.101562 0.133 194.052795 0.228 195.060699 0.163 195.080414 0.049 196.068542 2.494 196.071686 0.04 197.038681 0.036 197.076401 3.232 198.046768 0.179 198.048492 0.133 198.084229 1.443 199.055313 0.329 199.092133 0.068 200.062515 0.255 201.07132 0.05 202.077972 0.221 203.029297 0.144 203.060638 0.021 203.08609 0.256 204.03717 0.177 205.045013 0.796 205.065079 0.381 206.052856 0.491 206.073074 0.541 207.04924 0.081 207.051422 0.069 207.060699 10.421 207.069962 0.04 207.072281 0.068 207.075455 0.025 207.078583 0.081 207.080688 0.083 208.056839 0.024 208.068573 5.519 208.080246 0.028 208.085754 0.151 208.088379 0.062 209.064789 0.061 209.067169 0.056 209.076401 13.366 209.085464 0.088 209.088074 0.091 209.091354 0.033 209.123764 0.079 210.047729 0.056 210.060699 0.046 210.084259 2.298 211.055771 1.579 211.092148 0.507 212.063614 0.88 213.071259 0.408 213.107819 0.057 216.037247 0.079 217.045013 0.085 217.065231 0.099 218.052933 0.909 218.073105 0.215 219.060837 0.324 219.081238 0.06 220.068756 2.507 220.09407 0.053 221.06041 0.035 221.076508 0.605 221.096878 0.33 222.084457 0.086 223.055832 0.55 223.092285 0.156 224.06369 0.198 225.071472 2.482 226.066315 0.045 226.079285 8.522 226.092514 0.048 227.050842 0.045 227.087112 0.215 228.058182 0.021 231.080963 0.087 233.06041 0.041 233.076675 0.217 234.068115 0.512 235.05574 0.236 235.076523 0.071 236.063705 4.187 237.071533 3.265 238.07933 2.512 239.050781 0.723 239.087006 0.331 240.058121 0.049 240.094955 0.193 241.066467 0.042 241.087936 0.098 241.090744 0.063 241.1026 13.895 241.114044 0.059 241.117004 0.094 241.120911 0.041 242.07518 0.051 247.0672 0.171 249.071655 0.029 249.091568 0.242 250.079361 0.166 251.084351 0.047 251.087143 0.338 252.058868 0.21 252.09494 0.111 253.066391 2.938 253.070801 0.056 253.0979 0.053 254.07428 3.211 267.082489 0.236 268.089844 0.081 268.9534 0.044 268.971222 0.067 268.989868 0.111 269.009796 0.226 269.029663 0.75 269.043518 0.77 269.097717 100.0 269.1521 0.595 269.166046 0.757 269.185822 0.302 269.204315 0.151 269.22345 0.069 269.242096 0.06 270.101807 0.104 340.170624 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010144876 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144876 SCANS=15152 42.010136 0.046 43.017937 1.517 45.033607 0.587 53.002361 0.052 53.038685 0.07 55.017933 0.396 57.033562 0.173 65.038643 0.304 67.054268 0.511 67.271744 0.24 67.276421 0.241 68.997169 0.075 71.049164 0.141 77.038635 0.09 78.046524 0.079 79.021217 0.039 79.054245 0.191 80.025864 0.052 81.033546 0.38 83.029404 0.05 85.02845 0.439 91.054283 1.248 93.069969 0.14 95.049202 3.313 95.054977 0.051 102.046646 0.087 103.054291 0.325 105.044891 0.072 106.041626 0.072 107.04921 1.882 108.057037 0.176 109.02845 0.701 109.044868 4.851 109.051651 0.077 109.064468 0.128 113.039886 0.124 115.054337 1.265 117.069992 0.288 119.049324 0.137 121.044868 0.446 121.06488 5.42 121.073067 0.069 123.02417 1.125 123.04409 5.612 123.060516 0.934 125.059784 0.045 127.054222 0.113 130.041412 0.285 131.049301 0.376 132.037369 0.061 133.021194 0.153 133.044891 26.417999 133.064011 0.773 133.075607 0.086 135.044067 0.359 135.060577 2.287 135.072998 0.048 145.064972 3.853 146.052826 1.925 147.045059 0.304 147.060577 3.885 155.060532 0.278 158.072479 0.113 159.06073 0.593 160.068558 0.308 161.040009 0.293 161.076172 0.178 163.055298 0.11 165.070251 0.428 170.053207 0.133 171.060837 0.289 172.068497 0.174 173.039124 0.05 173.076843 0.077 173.520142 0.063 173.524612 0.061 173.530014 0.045 176.064255 0.053 177.070282 0.152 178.07814 0.426 179.086075 0.128 182.052658 0.055 183.060822 4.907 184.068665 0.59 185.076477 0.345 188.063675 0.047 189.070206 2.316 190.078049 0.207 191.085861 0.413 193.101639 0.133 194.052567 0.048 195.060699 0.163 195.080078 0.047 196.068634 1.907 196.071686 0.04 197.076462 1.474 198.048492 0.133 198.084259 1.443 199.055695 0.232 199.092285 0.064 200.063446 0.086 201.071548 0.05 202.077957 0.221 203.086182 0.256 205.065094 0.221 206.073135 0.541 207.060898 2.504 207.078583 0.081 208.068665 5.487 208.085754 0.151 209.076553 11.298 209.123764 0.079 210.060699 0.046 210.084412 2.298 211.055908 1.579 211.092255 0.507 212.063675 0.88 213.071472 0.408 213.108017 0.057 217.06543 0.099 218.073273 0.215 219.060883 0.324 219.081573 0.046 220.068771 2.245 220.09407 0.053 221.076416 0.605 221.097321 0.329 222.084457 0.086 223.055878 0.55 223.092331 0.156 224.063766 0.155 225.071533 1.584 226.079391 8.522 227.05098 0.045 227.087097 0.215 231.080994 0.087 233.076767 0.217 234.068207 0.512 235.055527 0.163 235.076996 0.071 236.063751 4.187 237.071594 3.265 238.079361 2.512 239.050812 0.723 239.08699 0.331 240.095032 0.193 241.102936 6.132 242.075775 0.051 247.067368 0.171 249.091705 0.242 250.079437 0.166 251.084351 0.047 251.087158 0.338 252.05928 0.131 252.094955 0.111 253.066376 2.938 253.070801 0.056 253.0979 0.053 254.074341 3.211 267.082672 0.236 268.089783 0.081 268.9534 0.044 268.971222 0.067 268.989868 0.111 269.009796 0.226 269.029663 0.75 269.043518 0.77 269.097717 100.0 269.1521 0.595 269.166046 0.757 269.185822 0.302 269.204315 0.151 269.22345 0.069 269.242096 0.06 270.101807 0.104 340.170624 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010144877 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144877 SCANS=15153 42.010136 0.173 43.017963 5.743 45.033607 2.223 53.002361 0.199 53.038685 0.265 55.017933 1.497 57.033562 0.654 65.038643 1.152 67.054268 1.934 68.997169 0.284 71.049164 0.535 77.038635 0.342 78.046524 0.299 79.054245 0.725 80.025864 0.195 81.033546 1.437 83.029404 0.188 85.028473 1.663 91.054283 4.722 93.069969 0.53 95.049202 12.541 95.054977 0.192 102.046646 0.33 103.054291 1.23 105.044891 0.274 106.041626 0.272 107.049225 7.124 108.057037 0.666 109.028511 2.653 109.044868 18.364 109.051651 0.291 109.064468 0.483 113.039886 0.471 115.054337 4.789 117.069992 1.092 119.049324 0.52 121.044868 1.689 121.064888 20.517 121.073067 0.261 123.0242 4.257 123.044144 21.243 123.060532 3.537 125.059784 0.172 127.054222 0.428 130.041412 1.08 131.049301 1.425 132.037369 0.231 133.021194 0.58 133.044891 100.0 133.064011 2.925 133.075607 0.324 135.044174 1.359 135.060577 8.657 135.072998 0.181 145.064987 14.586 146.052826 7.287 147.045059 1.151 147.060608 14.706 155.060532 1.053 158.072479 0.428 159.060684 2.245 160.068588 1.165 161.040131 1.109 161.076462 0.406 163.055298 0.416 165.070251 1.618 170.053207 0.502 171.060837 1.096 172.068497 0.66 173.039124 0.188 173.076843 0.293 173.520142 0.238 176.064255 0.202 177.070282 0.575 178.07814 1.614 179.086075 0.485 182.052658 0.208 183.060822 18.573999 184.068665 2.234 185.076477 1.305 188.063675 0.18 189.070206 8.766 190.078049 0.784 191.085861 1.564 193.101639 0.504 194.052567 0.18 195.060699 0.616 195.080078 0.177 196.068634 7.218 197.076462 5.58 198.048492 0.505 198.084259 5.462 199.055695 0.879 199.092285 0.242 200.063446 0.324 201.071548 0.19 202.077957 0.837 203.086182 0.969 205.065094 0.835 206.073135 2.049 207.060898 9.477 207.078583 0.307 208.068665 20.768 208.085754 0.572 209.076538 42.766998 209.123764 0.3 210.060699 0.174 210.084412 8.699 211.055908 5.978 211.092239 1.918 212.063675 3.331 213.071487 1.544 213.108017 0.215 217.06543 0.374 218.073273 0.814 219.060883 1.225 219.081573 0.174 220.068771 8.497 220.09407 0.201 221.076416 2.292 221.097427 1.245 222.084457 0.324 223.055878 2.081 223.092224 0.589 224.063766 0.587 225.071533 5.997 226.079376 32.257999 227.05098 0.171 227.087372 0.689 231.080994 0.33 233.076767 0.821 234.068054 1.937 235.055527 0.617 235.076996 0.271 236.063736 15.85 237.071533 12.36 238.079346 9.51 239.050812 2.736 239.086868 1.255 240.095032 0.731 241.102875 6.1 242.075775 0.194 247.067368 0.647 249.091629 0.917 250.079437 0.629 251.087219 1.281 252.05928 0.498 252.094955 0.42 253.066376 11.122 253.0979 0.199 254.074265 12.153 267.082367 0.892 268.089783 0.305 269.097839 3.422 END IONS BEGIN IONS TITLE=CCMSLIB00010144878 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144878 SCANS=15154 43.017929 0.061 67.271767 0.24 67.276474 0.241 109.028534 0.082 123.044044 0.465 133.044952 0.431 135.043488 0.048 135.060822 0.059 147.060303 0.138 173.524612 0.061 209.076935 0.18 226.079865 0.084 227.086197 0.048 237.071838 0.15 241.102722 1.743 251.084351 0.047 254.074631 0.163 267.083618 0.093 268.971832 0.059 269.009491 0.167 269.029327 0.673 269.042938 0.48 269.097473 100.0 269.151733 0.595 269.165771 0.757 269.185486 0.302 269.204254 0.151 269.223328 0.069 269.242096 0.06 270.101776 0.104 340.170624 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010144879 PEPMASS=340.171 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=MCE-DRUG NAME=AX-024 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1 INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3 INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144879 SCANS=15155 43.017792 0.28 67.271721 0.226 67.276367 0.227 79.021217 0.041 85.028275 0.061 107.049042 0.173 109.028282 0.318 109.045036 0.083 121.064735 0.137 123.023819 0.093 123.043938 1.976 123.06031 0.069 133.0448 1.9 135.043961 0.144 135.060577 0.142 145.064682 0.162 147.060486 0.593 159.061249 0.046 160.068359 0.051 161.039658 0.105 161.075989 0.185 173.530014 0.046 183.060776 0.045 196.071686 0.041 209.076721 0.699 211.092316 0.108 213.07135 0.054 221.096741 0.061 223.092651 0.053 226.079697 0.417 227.087067 0.224 234.069641 0.056 236.064224 0.096 237.071823 0.633 238.079559 0.201 239.087952 0.046 241.103012 6.368 249.091843 0.134 251.087067 0.239 253.070801 0.059 254.074692 0.674 267.08255 0.142 268.9534 0.045 268.970703 0.069 268.989868 0.115 269.01001 0.235 269.029968 0.779 269.043884 0.799 269.097961 100.0 269.152924 0.281 269.166382 0.633 269.186249 0.237 269.204407 0.14 269.223572 0.064 270.101837 0.1 END IONS BEGIN IONS TITLE=CCMSLIB00010144880 PEPMASS=422.053 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=MCE-DRUG NAME=Aldose reductase-IN-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144880 SCANS=15156 41.781998 0.353 42.033886 1.931 44.979389 12.036 51.004086 0.273 52.018208 1.943 68.979279 0.25 75.00399 0.446 75.022842 0.575 76.018028 0.453 79.029007 0.509 93.044624 0.918 97.039566 3.389 102.03376 0.301 103.028976 2.393 103.041534 0.218 105.044632 1.213 106.040054 0.24 117.04454 0.618 118.039986 0.347 118.052505 0.45 119.047722 0.303 120.044334 0.365 120.055611 1.615 125.019676 1.122 130.039948 0.499 132.018066 0.506 132.024368 0.7 133.039612 0.362 134.034531 0.352 139.001205 0.837 143.047836 0.48 145.025955 1.294 145.050888 1.144 146.005844 1.137 147.013702 0.43 147.042892 0.6 148.050491 8.86 149.016724 0.388 149.034424 2.449 149.707321 0.179 149.710281 0.255 149.713043 0.746 149.716705 1.254 149.719574 0.493 150.029968 0.54 150.034866 0.262 152.030579 5.074 156.991776 0.987 160.009201 0.183 162.053513 1.363 163.061249 0.622 168.991974 0.226 170.041153 0.216 172.036926 0.585 173.0298 0.191 173.045898 1.195 173.52124 0.591 173.522415 0.466 173.524765 0.694 173.528412 0.54 175.061554 0.563 175.990341 1.26 188.998047 2.399 189.040741 0.863 194.994934 0.337 196.002731 14.582 197.02948 0.519 203.001038 0.209 204.009003 7.929 205.006729 0.61 208.998184 1.235 214.013397 0.186 215.95993 0.653 216.009048 100.0 216.021362 0.203 216.057541 0.802 217.016586 0.704 217.063644 0.174 222.024841 0.214 222.052719 0.175 223.032364 0.181 224.040237 0.176 228.009216 0.277 229.004318 8.342 231.019928 6.951 234.019592 17.843 242.024506 0.17 244.003647 0.459 249.035431 0.186 250.043228 0.303 251.051346 0.246 257.035339 0.464 266.024506 1.332 267.059784 0.399 273.029419 0.194 279.019989 0.618 280.033081 0.43 287.066742 1.036 293.035675 1.296 319.038422 0.58 320.046387 8.645 328.034576 0.419 348.041046 10.979 376.04718 18.868 376.088684 0.359 378.062744 1.085 394.060608 0.493 404.041382 0.77 422.052795 16.115999 END IONS BEGIN IONS TITLE=CCMSLIB00010144881 PEPMASS=422.053 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=MCE-DRUG NAME=Aldose reductase-IN-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144881 SCANS=15157 41.781998 0.353 44.979401 6.83 52.018227 0.883 76.017921 0.453 79.028976 0.509 93.044601 0.918 97.039513 3.389 103.028961 2.393 105.044632 1.213 117.044441 0.618 120.055618 1.615 133.039612 0.362 134.034531 0.352 143.047958 0.48 145.050919 1.144 147.013626 0.364 147.04306 0.6 148.050461 8.86 149.034424 2.449 150.029968 0.54 152.030258 0.753 162.053513 1.363 163.061157 0.622 172.036926 0.519 173.045929 1.195 173.520142 0.591 173.524139 0.611 173.528412 0.54 175.061554 0.563 188.99791 1.733 189.040741 0.863 196.002701 14.582 204.009003 7.929 215.95993 0.653 216.009018 100.0 216.057541 0.802 217.016449 0.704 229.004211 8.342 231.019928 6.951 234.019547 17.843 244.00354 0.459 257.035187 0.432 266.023956 0.879 267.059784 0.399 279.019684 0.618 280.033081 0.43 287.06665 1.036 293.035614 1.296 319.038208 0.58 320.046295 8.645 328.034576 0.419 348.041107 10.979 376.04718 18.868 376.088684 0.359 378.062744 1.085 394.060608 0.493 404.041382 0.77 422.052795 16.115999 END IONS BEGIN IONS TITLE=CCMSLIB00010144882 PEPMASS=422.053 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=MCE-DRUG NAME=Aldose reductase-IN-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144882 SCANS=15158 44.979401 6.83 52.018227 0.883 76.017921 0.453 79.028976 0.509 93.044601 0.918 97.039513 3.389 103.028961 2.393 105.044632 1.213 117.044441 0.618 120.055618 1.615 133.039612 0.362 134.034531 0.352 143.047958 0.48 145.050919 1.144 147.013626 0.364 147.04306 0.6 148.050461 8.5 149.03392 0.408 150.029968 0.54 152.030258 0.753 162.053513 1.098 163.061157 0.622 172.036926 0.519 173.045959 1.195 173.520142 0.591 175.061554 0.563 188.99791 1.733 189.040161 0.372 196.002701 14.582 204.008987 7.929 215.95993 0.653 216.008987 100.0 216.057541 0.802 217.016449 0.704 229.004227 8.342 231.019913 2.584 234.019516 17.843 244.00354 0.459 257.035187 0.432 266.023956 0.879 267.059784 0.399 279.019684 0.618 280.033081 0.43 287.06665 1.036 293.035614 1.296 319.038208 0.58 320.046326 3.91 348.041321 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010144883 PEPMASS=422.053 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=MCE-DRUG NAME=Aldose reductase-IN-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144883 SCANS=15159 41.781998 1.307 148.050461 32.792999 149.034546 9.066 162.053482 5.044 173.045868 2.765 173.528412 1.998 189.040985 3.193 204.009155 3.134 216.009079 100.0 229.004166 8.151 231.019897 25.729 234.019531 21.007999 320.046204 31.999001 328.034576 1.55 348.040985 40.638 376.046997 69.836998 376.088684 1.331 378.062347 4.017 422.052124 8.808 END IONS BEGIN IONS TITLE=CCMSLIB00010144884 PEPMASS=422.053 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=MCE-DRUG NAME=Aldose reductase-IN-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144884 SCANS=15160 148.050446 15.663 149.034302 3.642 162.053604 2.786 173.524139 3.652 216.009354 23.254999 231.020004 15.472 234.019958 6.634 320.046783 9.653 348.041534 13.625 376.047394 100.0 378.06311 6.491 394.060608 2.951 404.041382 4.604 422.052887 96.402 END IONS BEGIN IONS TITLE=CCMSLIB00010144885 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144885 SCANS=15161 51.022953 1.506 53.038651 0.312 55.054161 1.107 57.069878 4.19 63.022923 2.843 65.038559 0.874 77.038551 0.744 79.054115 1.62 86.015053 0.364 87.022896 1.603 88.01812 0.52 88.030716 0.934 89.038536 4.095 90.03376 0.522 90.046364 1.725 91.054123 7.205 93.069756 0.957 95.049103 2.577 103.054138 0.744 105.04467 0.269 105.069778 9.511 109.064713 0.897 113.038551 5.955 114.033798 1.824 114.046387 1.913 115.041656 0.821 115.054108 1.06 116.049484 0.622 117.057266 2.516 117.069763 0.708 118.077736 0.343 121.064545 0.951 122.02356 3.172 124.007446 1.126 127.041611 0.429 128.049469 0.852 129.05719 0.569 131.085464 1.211 132.044464 0.283 132.056946 1.098 133.101242 1.519 138.033783 0.673 139.041626 0.54 140.049438 36.674 140.052109 0.631 141.044861 0.311 141.057281 3.973 142.052536 0.76 144.081223 0.629 148.007385 0.825 149.002655 0.363 149.015213 1.348 149.09613 0.792 149.698242 0.631 149.705582 0.391 149.710754 0.54 149.71434 1.095 149.717407 1.054 149.720413 1.345 149.724533 0.445 149.733841 0.613 151.018311 5.33 151.111679 6.019 154.005432 0.641 156.06813 0.864 157.052231 1.097 158.060074 0.495 159.055298 0.292 160.075073 0.701 161.107346 17.674999 162.010544 1.275 165.044785 0.44 166.005493 1.598 166.052628 2.765 167.060455 15.346 168.068237 50.033001 169.052322 0.452 170.060837 0.532 173.522247 0.914 173.52504 1.102 174.010605 0.941 175.018448 2.298 176.013702 0.85 176.026291 0.455 180.021103 0.59 184.015152 0.686 184.063202 0.915 185.07103 1.688 188.070709 1.28 195.055328 0.805 196.063232 11.459 197.063248 8.305 201.0215 1.259 202.018066 0.446 202.020477 0.85 202.029282 92.257004 202.034958 0.347 202.037933 0.316 202.040527 0.556 203.037064 74.739998 204.021088 1.633 219.019669 0.573 219.022171 0.427 219.032043 100.0 219.042099 0.368 219.044815 0.63 229.016571 0.552 230.024277 3.744 231.005463 0.502 231.032059 34.973 231.059189 0.68 232.039948 3.207 242.021454 0.724 246.076416 2.853 247.02684 4.468 248.034607 2.643 445.098358 22.844999 END IONS BEGIN IONS TITLE=CCMSLIB00010144886 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144886 SCANS=15162 55.054127 1.36 57.069874 5.148 79.053688 0.553 91.054085 8.851 93.069695 1.176 95.049118 1.456 105.069725 11.684 109.064713 1.101 115.053917 0.813 117.069756 0.668 121.064545 1.169 122.02356 3.897 131.085495 1.488 133.101273 1.866 144.081223 0.772 149.09613 0.973 149.698242 0.776 149.710083 0.663 149.721008 1.652 149.733841 0.753 151.111679 7.394 154.005432 0.787 160.074875 0.861 161.107346 21.712999 166.005493 1.963 167.060013 0.714 168.06813 7.877 170.060837 0.653 173.523102 1.254 184.015152 0.842 188.070709 1.573 196.063492 1.947 197.063248 10.202 202.029236 21.073 203.037064 86.639999 204.020981 1.193 219.031982 100.0 230.024399 2.145 231.005463 0.616 231.032028 29.531 231.059189 0.835 232.039917 3.94 242.021454 0.889 246.076416 3.504 247.02684 5.488 248.034607 3.247 445.098358 28.063999 END IONS BEGIN IONS TITLE=CCMSLIB00010144887 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144887 SCANS=15163 55.054085 1.36 57.069775 2.082 79.053688 0.553 91.054008 8.851 93.069565 1.176 95.048965 0.704 105.069664 11.684 115.053917 0.813 117.069756 0.668 122.023537 0.717 131.085312 1.488 133.101181 1.298 144.081223 0.772 151.111588 2.386 154.005432 0.787 160.074875 0.861 161.107208 5.551 166.00531 1.963 167.060013 0.714 168.06813 7.877 170.060837 0.653 184.015152 0.842 188.070633 1.334 196.063492 1.947 202.029175 21.073 203.037003 86.639999 204.020828 1.193 219.031921 100.0 230.024277 2.145 231.005463 0.616 231.031982 25.104 231.059189 0.835 247.026886 4.95 END IONS BEGIN IONS TITLE=CCMSLIB00010144888 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144888 SCANS=15164 57.069889 3.518 122.023628 13.885 149.09613 3.468 149.698242 2.763 149.710083 2.362 149.721008 5.886 149.733841 2.684 151.111938 3.563 161.107422 16.129999 197.063217 36.352001 203.037552 6.24 219.032349 15.708 231.032059 13.697 232.040054 12.689 242.021454 3.169 246.076416 12.487 247.026535 2.578 248.034515 8.96 445.098358 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144889 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144889 SCANS=15165 55.054199 0.811 57.069912 5.238 91.054192 6.186 93.069893 0.818 95.049194 1.482 105.069824 7.778 109.064713 1.121 121.064545 1.189 122.023422 1.937 131.085693 1.451 133.101349 1.899 151.111679 7.524 161.107361 22.094999 166.005829 1.052 173.523102 1.276 188.07077 1.6 197.063324 3.333 202.029953 1.816 203.037109 70.707001 204.021194 0.847 219.032013 100.0 230.024612 1.165 231.032074 30.051001 232.039795 4.009 247.02684 5.585 248.034683 3.304 END IONS BEGIN IONS TITLE=CCMSLIB00010144890 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144890 SCANS=15166 41.038654 0.572 43.054268 0.99 44.049541 0.71 46.065166 1.056 56.013096 0.761 68.049385 1.08 70.065025 100.0 70.068283 1.151 72.044319 41.729 72.046646 0.543 74.059975 1.244 98.09639 0.391 105.069931 1.295 132.044434 1.953 132.057068 0.901 141.102203 10.807 143.104691 0.723 143.117813 23.009001 149.704361 0.518 149.708237 0.787 149.712433 0.929 149.715454 2.871 149.723129 0.808 149.725403 0.791 149.731949 0.344 169.097214 12.907 173.521469 0.459 173.523056 1.424 173.526596 1.187 173.531616 0.913 174.055237 2.186 236.107971 1.187 278.154144 1.228 321.160736 2.957 390.219452 2.467 418.213867 4.304 END IONS BEGIN IONS TITLE=CCMSLIB00010144891 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144891 SCANS=15167 70.064919 100.0 70.069221 2.154 72.044197 7.044 105.069931 2.424 132.044434 3.655 132.057068 1.685 141.102127 2.073 143.104691 1.352 143.117783 43.049 169.097153 9.79 173.523758 2.665 173.527313 2.222 173.531616 1.707 174.055237 4.089 236.107971 2.22 278.154144 2.297 321.160736 5.533 390.219452 4.616 418.213867 8.053 END IONS BEGIN IONS TITLE=CCMSLIB00010144892 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144892 SCANS=15168 70.064926 100.0 70.069221 2.154 72.044197 7.044 105.069931 2.424 132.044434 3.655 132.057068 1.685 141.102127 2.073 143.117813 6.336 169.097092 2.567 173.527954 2.222 174.055237 4.089 236.107971 2.22 278.154144 2.297 321.160706 4.037 END IONS BEGIN IONS TITLE=CCMSLIB00010144893 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144893 SCANS=15169 70.064926 27.931 143.104691 3.141 143.117798 100.0 169.097229 22.740999 173.523758 6.191 173.531891 3.239 321.160583 6.425 390.219696 10.723 418.213623 18.705999 END IONS BEGIN IONS TITLE=CCMSLIB00010144894 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144894 SCANS=15170 70.064903 72.125 143.117767 100.0 169.097092 23.086 173.526505 4.757 173.531403 4.681 321.160828 15.17 390.219147 11.314 418.214478 9.004 END IONS BEGIN IONS TITLE=CCMSLIB00010144895 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144895 SCANS=15171 70.064926 100.0 70.069221 2.154 72.044197 7.044 105.069931 2.424 132.044434 3.655 132.057068 1.685 141.102127 2.073 143.117813 6.336 169.097092 2.567 173.527954 2.222 174.055237 4.089 236.107971 2.22 278.154144 2.297 321.160706 4.037 END IONS BEGIN IONS TITLE=CCMSLIB00010144896 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144896 SCANS=15172 70.064926 27.931 143.104691 3.141 143.117798 100.0 169.097229 22.740999 173.531891 3.239 321.160583 6.425 390.219696 10.723 418.213623 18.705999 END IONS BEGIN IONS TITLE=CCMSLIB00010144897 PEPMASS=463.27 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=MCE-DRUG NAME=Fedovapagon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 INCHIAUX=RUOLFWZIFNQQGH-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144897 SCANS=15173 70.064903 72.125 143.117783 100.0 169.097092 23.086 173.531403 4.681 321.160828 15.17 390.219147 11.314 418.214478 9.004 END IONS BEGIN IONS TITLE=CCMSLIB00010144898 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144898 SCANS=15174 41.026108 0.333 41.038532 0.475 42.03381 5.636 44.049442 1.483 45.033447 3.095 55.04174 0.127 56.049408 8.778 56.964725 1.103 57.057205 4.469 58.065014 0.461 68.049393 0.785 70.064987 14.726 72.08065 2.057 79.020981 1.509 82.065262 0.284 84.080673 2.192 86.003456 0.908 86.059921 3.628 86.096397 0.514 87.067734 3.64 95.009064 0.288 96.080605 0.334 100.075584 34.007999 100.082535 0.594 100.087593 0.416 106.999931 0.292 108.011253 0.772 108.493423 0.271 108.995567 0.361 114.091286 4.212 116.005013 0.916 119.918732 0.282 134.027206 0.27 137.001877 0.317 146.006775 1.262 149.713394 0.235 149.71698 0.367 149.721588 0.211 149.729706 0.137 152.037582 1.97 154.946945 0.707 165.521164 0.576 173.523163 0.226 173.527252 0.315 174.526718 3.161 175.027863 0.567 175.524796 0.607 196.06398 100.0 196.106888 0.59 196.132706 0.441 END IONS BEGIN IONS TITLE=CCMSLIB00010144899 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144899 SCANS=15175 41.038532 0.475 42.033798 5.636 44.049435 1.483 45.033447 3.095 56.049381 8.778 56.964725 1.103 57.057205 4.469 58.065014 0.461 68.049393 0.785 70.064972 14.726 72.080627 2.057 79.020981 1.509 82.065262 0.284 84.080666 2.192 86.003456 0.908 86.059921 3.628 86.096397 0.514 87.067734 3.64 95.009064 0.288 96.080605 0.334 100.075562 34.007999 100.082535 0.594 100.087593 0.416 106.999931 0.292 108.011169 0.677 108.493423 0.271 108.995567 0.361 114.091225 2.956 116.005013 0.916 119.918732 0.282 134.027374 0.27 137.001877 0.317 146.006775 1.262 152.037582 1.389 154.946945 0.707 165.521164 0.576 173.527802 0.315 174.526718 3.161 175.027863 0.567 175.524796 0.607 196.06398 100.0 196.106888 0.59 196.132706 0.441 END IONS BEGIN IONS TITLE=CCMSLIB00010144900 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144900 SCANS=15176 41.038532 1.398 42.033798 16.573999 44.049435 4.362 45.033451 9.1 56.049381 25.811001 56.964725 3.245 57.057205 13.142 58.065014 1.354 68.049393 2.307 70.06498 43.300999 72.080627 6.048 79.021164 1.467 82.065262 0.836 84.080666 6.444 86.003456 2.67 86.059921 10.668 86.096397 1.512 87.067734 10.704 95.009064 0.848 96.080605 0.983 100.075607 100.0 100.082535 1.747 100.087593 1.224 108.011276 1.645 108.493423 0.797 108.995567 1.062 114.091331 8.692 119.918732 0.83 134.027374 0.794 152.037643 1.49 173.527802 0.926 196.064484 1.462 END IONS BEGIN IONS TITLE=CCMSLIB00010144901 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144901 SCANS=15177 70.064804 0.336 79.020966 1.509 100.07547 3.217 108.010941 0.332 114.091125 1.175 146.006821 1.262 152.037537 0.647 154.947052 0.505 174.526718 3.161 175.027863 0.567 175.524796 0.607 196.063995 100.0 196.106888 0.59 196.13327 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010144902 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144902 SCANS=15178 45.033405 0.433 70.064842 0.983 79.02092 1.727 100.075401 9.765 106.999931 0.409 108.011185 0.947 114.091148 3.516 116.005013 1.281 137.001877 0.443 146.006699 1.134 152.037567 1.943 154.946869 0.989 165.521164 0.805 174.526718 1.246 196.063965 100.0 196.132217 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010144903 PEPMASS=381.111 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=MCE-DRUG NAME=methicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RJQXTJLFIWVMTO-TYNCELHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144903 SCANS=15179 41.264114 0.217 42.033894 0.179 50.01516 3.707 51.02298 11.115 53.002243 2.39 53.038628 0.591 54.033787 0.211 54.046455 0.323 55.017883 11.871 56.979385 0.324 58.994946 0.176 63.022961 0.45 64.030769 1.001 65.038567 0.664 66.046425 0.875 67.054291 0.07 68.997108 0.281 69.044617 0.24 70.06501 0.376 70.995026 0.068 75.022942 3.398 77.038597 4.255 78.046387 1.87 79.017838 4.806 79.054214 2.47 81.033501 0.368 81.069908 0.239 82.041313 0.098 83.012779 0.067 86.023697 0.072 87.026108 0.417 89.038528 0.177 90.010086 0.069 90.046379 0.253 91.054207 2.042 92.025696 5.324 92.036896 0.119 92.049408 0.281 92.062004 0.076 93.033508 0.106 93.057228 0.1 93.069855 0.266 94.041351 0.52 95.049156 4.512 102.033844 0.071 103.017845 0.059 103.054298 0.07 104.049446 0.419 105.033516 0.563 105.044769 0.557 105.057327 0.113 106.041306 1.001 106.052567 0.087 106.065102 0.431 107.008438 0.251 107.012772 62.154999 107.016296 0.859 107.018311 0.164 107.04911 1.138 108.056992 0.085 109.028671 0.069 109.064804 0.801 114.037041 0.641 116.049484 0.163 116.07077 0.146 117.057327 0.097 118.041306 0.181 119.012764 0.297 119.036514 0.118 119.049118 0.239 120.020645 0.904 120.044357 0.415 121.02845 0.363 121.052208 0.106 121.064713 0.214 122.031052 0.217 122.036285 30.224001 122.03846 0.091 122.041428 0.172 122.044403 0.061 123.044029 0.165 123.08049 0.104 124.052048 0.071 125.023331 0.503 125.059738 0.793 128.052795 0.5 130.039886 0.098 131.060455 0.131 132.044388 0.1 132.068222 0.818 133.028458 0.844 133.052185 0.095 133.076065 0.129 134.036224 1.143 134.059967 0.452 135.031525 0.079 135.044113 1.732 135.055511 0.092 136.015625 0.066 137.023346 0.145 137.059753 2.33 139.075333 0.178 143.060394 0.42 144.068176 0.59 147.031525 0.421 147.067978 0.058 148.039337 0.836 148.051971 0.518 149.047165 0.344 149.05983 0.114 149.08342 0.071 149.713837 0.121 149.715729 0.321 150.024094 0.164 150.03125 23.343 150.038391 0.133 151.039047 1.28 151.062897 0.077 151.075394 0.088 152.046875 0.098 160.042969 0.313 160.063202 0.658 161.047089 0.253 161.070923 0.482 162.055084 1.593 163.062866 4.424 164.034286 0.185 164.070755 0.422 164.107208 0.14 165.021973 0.472 165.028946 0.257 165.041672 0.154 165.046402 0.671 165.054749 100.0 165.061218 0.73 165.065384 0.311 165.080841 0.493 165.087463 0.552 165.096329 0.193 166.05011 0.1 166.086472 0.181 167.070419 2.589 168.041931 5.545 172.063263 1.312 173.518829 0.175 173.522125 0.218 173.524704 0.23 174.058533 0.33 176.070831 0.85 187.0504 0.113 188.058197 0.718 189.066071 0.789 189.99585 0.15 190.073853 1.837 194.081223 0.125 203.081711 0.118 204.01181 0.089 204.065842 0.374 205.01947 0.227 205.097366 5.134 207.034973 0.08 207.052841 0.203 220.043076 0.771 222.058807 0.321 222.076385 17.216 222.088959 0.119 231.076981 0.401 234.063828 0.124 249.087372 2.026 266.048462 2.837 381.112213 1.205 END IONS BEGIN IONS TITLE=CCMSLIB00010144904 PEPMASS=381.111 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=MCE-DRUG NAME=methicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RJQXTJLFIWVMTO-TYNCELHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144904 SCANS=15180 41.264542 0.239 53.038555 0.226 54.033745 0.326 58.994946 0.272 69.044464 0.307 70.06501 0.581 79.0541 1.395 87.026108 0.644 91.05407 0.553 92.025917 0.214 93.069824 0.27 95.049026 0.892 105.03347 0.315 107.012787 0.918 107.049011 1.424 109.064743 1.188 114.037041 0.989 116.07077 0.226 121.064598 0.259 122.036163 3.186 125.059608 0.368 128.052795 0.772 134.036057 0.684 134.059525 0.212 135.044052 0.815 137.059753 1.725 144.067902 0.364 148.039612 0.216 148.052094 0.74 150.031281 6.69 151.039185 0.562 160.042969 0.484 160.063248 0.51 161.07045 0.217 162.055374 0.535 163.062943 4.659 164.070923 0.4 164.107285 0.217 165.021973 0.729 165.028946 0.397 165.054794 100.0 165.080841 0.762 165.087463 0.852 165.096329 0.299 167.070435 2.481 168.041946 8.56 172.063324 1.651 173.518829 0.27 173.524704 0.262 174.058533 0.509 176.070908 1.312 188.058273 0.743 189.066315 0.855 190.07399 2.01 204.065842 0.578 205.019836 0.249 205.097397 3.89 220.043442 0.48 222.076477 18.101999 231.077606 0.252 249.08754 1.857 266.048676 2.601 381.112213 1.861 END IONS BEGIN IONS TITLE=CCMSLIB00010144905 PEPMASS=381.111 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=MCE-DRUG NAME=methicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RJQXTJLFIWVMTO-TYNCELHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144905 SCANS=15181 53.038555 0.281 54.033745 0.406 58.994946 0.339 69.044464 0.382 70.06498 0.723 79.0541 1.737 87.026115 0.802 91.05407 0.689 92.025917 0.267 93.069824 0.336 95.049026 1.11 105.03347 0.392 107.012787 1.143 107.049011 1.773 109.064743 1.479 114.037041 1.232 121.064598 0.322 122.036163 3.968 125.059608 0.459 128.052795 0.961 134.036057 0.852 134.059525 0.263 135.044052 1.015 137.059753 2.149 144.067902 0.453 148.039612 0.269 148.052094 0.922 150.03125 8.332 151.039185 0.7 160.063248 0.635 161.07045 0.27 162.055374 0.667 163.062973 5.803 164.070923 0.498 165.021957 0.698 165.02858 0.392 165.054825 100.0 165.087479 0.7 167.07048 3.089 168.041946 10.66 172.063324 2.057 176.070908 1.634 188.058273 0.926 189.066315 1.065 190.07402 2.503 205.019836 0.31 205.097687 1.384 220.043442 0.598 222.076859 1.492 231.077606 0.313 249.087906 1.145 266.049469 0.663 END IONS BEGIN IONS TITLE=CCMSLIB00010144906 PEPMASS=381.111 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=MCE-DRUG NAME=methicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RJQXTJLFIWVMTO-TYNCELHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144906 SCANS=15182 41.264587 0.216 70.065056 0.36 87.026077 0.22 116.07077 0.226 128.05278 0.625 150.031998 0.225 160.042969 0.484 163.062775 0.79 164.107285 0.217 165.054672 100.0 165.08075 0.762 165.087311 0.852 165.096329 0.299 167.070236 0.489 173.524704 0.262 174.058289 0.509 190.073853 0.484 204.065765 0.578 205.09726 3.89 222.076248 16.038 249.08728 1.857 266.048309 2.601 381.111481 0.441 END IONS BEGIN IONS TITLE=CCMSLIB00010144907 PEPMASS=381.111 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=MCE-DRUG NAME=methicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RJQXTJLFIWVMTO-TYNCELHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144907 SCANS=15183 41.264503 0.253 165.021988 0.771 165.029236 0.42 165.054916 100.0 165.081009 0.478 165.087677 0.631 173.518829 0.286 174.059113 0.219 204.06601 0.305 205.097534 1.752 222.07666 19.139 249.087662 1.218 266.04895 2.237 381.112396 1.967 END IONS BEGIN IONS TITLE=CCMSLIB00010144908 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144908 SCANS=15184 41.038685 0.077 42.033821 0.759 43.041595 0.084 44.046852 1.005 44.049397 100.0 44.051674 3.99 44.05394 0.979 44.056538 0.246 44.06184 0.089 50.015194 0.141 51.023003 4.872 53.013477 0.06 53.038651 1.822 54.033882 0.157 63.022949 0.41 63.997547 0.095 64.030754 0.083 65.038597 1.344 66.046417 0.239 67.041664 0.291 67.05423 0.036 77.038597 12.804 77.041176 0.124 78.033844 0.088 78.04644 0.232 79.021141 0.229 79.054237 12.249 79.056335 0.202 80.049477 0.282 81.033524 0.052 89.038589 0.742 90.046425 0.234 91.041626 0.061 91.054298 0.097 95.049179 11.952 95.051941 0.135 96.044403 0.077 102.046486 0.178 103.05426 6.71 103.058289 0.059 104.062126 0.165 105.044792 1.896 105.065674 0.062 105.069916 23.110001 105.073326 0.226 105.076881 0.087 106.065163 10.384 106.068916 0.084 107.06868 0.053 107.072975 10.953 107.07692 0.107 114.091278 0.104 115.094704 0.159 117.057281 0.152 118.065193 0.053 120.080864 0.179 122.08223 0.037 122.086723 0.072 122.09127 0.339 122.096451 58.369999 122.100594 0.607 122.104355 0.313 122.112465 0.247 122.116791 0.172 123.08046 1.408 132.080826 0.138 133.08876 0.229 148.111893 0.102 150.091293 0.229 176.107208 0.14 193.133911 8.28 END IONS BEGIN IONS TITLE=CCMSLIB00010144909 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144909 SCANS=15185 42.033791 0.759 43.041595 0.084 44.046852 1.005 44.049397 100.0 44.051674 3.99 44.05394 0.979 44.056538 0.246 44.06184 0.089 63.997547 0.095 77.038498 0.119 79.021141 0.229 79.054062 1.275 91.054314 0.097 95.049042 0.528 103.054161 0.661 105.069801 5.608 105.076881 0.087 106.065163 0.268 107.072876 3.293 114.091278 0.104 115.094704 0.159 117.057281 0.152 120.080803 0.147 122.096382 19.577999 122.105042 0.313 122.112465 0.247 122.116791 0.172 123.080345 0.511 132.080826 0.138 133.08876 0.229 148.111893 0.102 150.091293 0.229 176.107208 0.14 193.133911 8.28 END IONS BEGIN IONS TITLE=CCMSLIB00010144910 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144910 SCANS=15186 42.033806 0.8 43.041595 0.089 44.049416 100.0 44.051701 2.799 44.053917 1.031 44.056507 0.173 63.997547 0.1 77.038498 0.126 79.021408 0.096 79.054062 1.343 91.054314 0.102 95.049042 0.556 103.054161 0.696 105.069801 5.906 105.076881 0.092 106.065163 0.283 107.072876 3.468 117.057281 0.16 120.080803 0.155 122.096397 5.347 123.080345 0.538 132.080826 0.145 133.08876 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010144911 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144911 SCANS=15187 42.033756 0.331 44.046822 1.005 44.049355 100.0 44.051678 3.99 44.053959 0.927 44.05658 0.191 79.021065 0.229 114.091049 0.104 115.094727 0.159 122.096329 19.577999 122.105255 0.313 122.112465 0.247 122.116722 0.172 150.091049 0.121 176.107056 0.116 193.133896 8.28 END IONS BEGIN IONS TITLE=CCMSLIB00010144912 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144912 SCANS=15188 42.033791 0.406 44.046902 0.625 44.049423 100.0 44.05164 2.936 44.053947 0.92 44.056526 0.254 44.06184 0.092 79.021103 0.197 114.091568 0.086 115.094681 0.137 122.096428 19.950001 122.10482 0.31 122.116867 0.147 148.111893 0.105 150.091431 0.236 176.10733 0.144 193.133987 2.071 END IONS BEGIN IONS TITLE=CCMSLIB00010144913 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144913 SCANS=15189 42.033806 0.8 43.041595 0.089 44.049416 100.0 44.051655 2.799 44.052757 2.354 44.053917 1.031 44.055252 0.428 44.056507 0.173 44.057808 0.164 63.997547 0.1 77.038498 0.126 79.021408 0.096 79.054062 1.343 91.054314 0.102 95.049042 0.556 103.054161 0.696 105.069801 5.906 105.076881 0.092 106.065163 0.283 107.072876 3.468 117.057281 0.16 120.080803 0.155 122.096405 5.347 123.080345 0.538 132.080826 0.145 133.08876 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010144914 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144914 SCANS=15190 42.033756 0.331 44.046822 1.005 44.049351 100.0 44.051643 3.99 44.052738 3.353 44.053959 0.927 44.05526 0.443 44.05658 0.191 44.057858 0.163 79.021103 0.229 115.094772 0.111 122.096329 19.577999 122.105255 0.313 122.112465 0.247 122.116722 0.172 150.091049 0.121 176.107056 0.116 193.133896 8.28 END IONS BEGIN IONS TITLE=CCMSLIB00010144915 PEPMASS=193.134 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=MCE-DRUG NAME=tocainide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) INCHIAUX=BUJAGSGYPOAWEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144915 SCANS=15191 42.033791 0.406 44.046902 0.625 44.049427 100.0 44.05164 2.936 44.052803 2.248 44.053947 0.92 44.055199 0.424 44.056526 0.254 44.06184 0.092 79.021111 0.197 115.094765 0.137 122.096436 19.950001 122.10482 0.31 122.116867 0.147 148.111893 0.105 150.091431 0.236 176.10733 0.144 193.134003 2.071 END IONS BEGIN IONS TITLE=CCMSLIB00010144916 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144916 SCANS=15192 41.038555 1.736 42.033764 5.066 43.017792 1.126 43.054192 1.457 44.049458 2.351 55.05418 8.924 56.049431 9.083 57.033306 1.427 57.069805 4.39 58.028645 0.527 58.064999 0.56 60.044212 100.0 60.048195 3.546 60.051369 1.025 67.041718 0.229 67.054123 4.056 68.049469 0.624 69.06974 4.082 70.065048 0.767 71.085396 1.507 72.044136 0.787 74.059769 1.718 79.054085 2.006 81.069748 2.613 82.065071 1.347 83.049034 0.603 83.085388 2.656 84.95945 1.513 85.10096 0.802 86.059837 1.07 90.054741 1.337 91.054321 0.245 93.069794 1.056 94.065208 0.286 95.049164 0.357 95.08548 3.842 96.08078 1.116 97.100937 1.966 100.075684 0.307 107.085358 1.1 109.101089 1.674 110.096466 0.381 111.116676 0.63 121.100761 1.007 123.116798 0.551 135.116745 0.621 149.705704 0.433 149.711884 0.495 149.71402 1.113 149.716217 1.308 149.719727 0.554 149.727081 0.443 162.973724 0.929 173.518707 0.486 173.522049 0.502 173.523956 0.639 173.526657 0.504 180.984283 0.6 252.269028 2.109 254.284698 1.612 256.264465 0.507 264.268951 10.611 265.253052 1.146 270.279541 7.311 282.279663 21.048 300.290527 16.127001 318.3013 26.268999 END IONS BEGIN IONS TITLE=CCMSLIB00010144917 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144917 SCANS=15193 41.038517 1.736 42.033752 5.066 43.017792 1.126 43.054161 1.457 44.049385 2.351 55.054092 8.924 56.049335 9.083 57.033306 1.427 57.069721 4.39 58.028561 0.527 58.064999 0.56 60.044205 100.0 60.048195 3.546 60.051369 1.025 67.053978 4.056 69.069641 4.082 70.06488 0.767 71.085274 1.507 72.044044 0.787 74.059769 1.718 79.05394 2.006 81.069641 2.613 82.064926 0.945 83.048927 0.603 83.085281 2.656 84.95945 1.513 85.100876 0.802 86.059669 1.06 90.054741 1.337 93.069618 1.056 95.085312 3.143 97.10083 1.966 107.085312 1.1 109.101074 1.674 111.116676 0.63 121.100761 1.007 123.116798 0.551 135.116745 0.621 162.973724 0.929 173.518707 0.486 173.522049 0.502 173.524063 0.639 173.527115 0.504 180.984283 0.6 252.269073 2.109 254.284729 1.612 256.264465 0.507 264.269257 3.01 265.253296 1.123 270.279724 3.169 282.28006 14.419 300.290863 16.127001 318.3013 26.268999 END IONS BEGIN IONS TITLE=CCMSLIB00010144918 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144918 SCANS=15194 41.038517 2.493 42.033772 7.276 43.017799 1.617 43.054161 2.093 44.049412 3.377 55.0541 12.817 56.049355 13.045 57.033333 2.049 57.069752 6.305 60.044231 100.0 60.047768 1.927 60.051369 1.19 67.054024 5.825 69.069679 5.862 70.064957 1.101 71.085342 1.336 72.044159 1.13 74.059753 1.966 79.053993 2.881 81.069687 3.754 82.064926 1.357 83.049011 0.866 83.085266 2.027 84.95945 2.174 86.059769 1.522 93.06974 1.517 95.085342 3.014 109.10112 0.786 173.518707 0.697 173.524063 0.917 END IONS BEGIN IONS TITLE=CCMSLIB00010144919 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144919 SCANS=15195 42.033695 2.035 43.017773 0.513 44.049335 1.395 55.054028 1.155 56.049274 4.293 57.033257 0.738 57.069656 2.645 58.028561 0.527 58.064999 0.56 60.044159 100.0 60.047745 3.546 60.051365 1.025 67.053879 1.964 69.069588 2.244 70.064789 0.578 71.085182 1.507 72.0439 0.617 74.059731 1.718 79.053795 0.673 81.069557 2.469 83.048836 0.559 83.08522 2.656 85.100876 0.802 86.059509 0.619 90.054756 1.337 93.069466 0.854 95.085274 3.143 97.100815 1.966 107.085312 1.1 109.100922 1.674 111.116676 0.63 121.100761 1.007 123.116951 0.521 135.116745 0.621 162.973709 0.929 173.527115 0.504 180.984497 0.483 252.268814 2.109 254.284515 1.612 256.264465 0.507 264.269196 3.01 265.253815 0.593 270.279755 3.169 282.279877 12.195 300.290649 5.491 318.301117 1.574 END IONS BEGIN IONS TITLE=CCMSLIB00010144920 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144920 SCANS=15196 42.033787 0.718 56.0494 1.88 57.06979 1.122 60.044247 100.0 60.049744 1.909 69.069595 0.875 71.085426 0.715 74.059837 1.876 81.069717 1.379 83.08551 1.153 90.054718 1.522 95.085396 1.259 97.100876 0.976 109.10144 0.844 123.116661 0.752 162.97374 0.794 173.522049 0.686 180.9841 0.819 252.269592 1.432 254.285492 0.629 264.269379 1.665 265.253021 1.533 270.279663 2.315 282.280182 19.679001 300.290955 22.01 318.301331 35.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010144921 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144921 SCANS=15197 41.038517 2.493 42.033768 7.276 43.017799 1.617 43.054161 2.093 44.049412 3.377 55.054104 12.817 56.049351 13.045 57.033333 2.049 57.069756 6.305 60.044228 100.0 60.047768 1.927 60.049698 1.762 60.051369 1.19 67.054001 5.825 69.069656 5.862 70.064957 1.101 71.085342 1.336 72.044159 1.13 74.059753 1.966 79.053993 2.881 81.069687 3.754 82.064926 1.357 83.049011 0.866 83.085266 2.027 84.959419 2.174 86.059769 1.522 93.06974 1.517 95.085289 3.014 109.10112 0.786 173.524063 0.917 END IONS BEGIN IONS TITLE=CCMSLIB00010144922 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144922 SCANS=15198 42.033695 2.035 43.017773 0.513 44.049335 1.395 55.054028 1.155 56.049236 4.293 57.033257 0.738 57.069611 2.645 58.028561 0.527 58.064999 0.56 60.044132 100.0 60.047745 3.546 60.049397 2.402 60.051365 1.025 67.053879 1.964 69.069534 2.244 70.064789 0.578 71.085182 1.507 72.0439 0.617 74.059731 1.718 79.053795 0.673 81.069557 2.469 83.048836 0.559 83.085175 2.656 85.100876 0.802 86.059509 0.619 90.054756 1.337 93.069466 0.854 95.085228 3.143 97.100815 1.966 107.085312 1.1 109.100922 1.674 111.116676 0.63 121.100761 1.007 123.116951 0.521 135.116745 0.621 162.973709 0.929 252.268814 2.109 254.284515 1.612 256.264465 0.507 264.269165 3.01 265.253815 0.593 270.279724 3.169 282.279816 12.195 300.290619 5.491 318.301117 1.574 END IONS BEGIN IONS TITLE=CCMSLIB00010144923 PEPMASS=318.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=phytosphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 INCHIAUX=AERBNCYCJBRYDG-KSZLIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144923 SCANS=15199 42.033787 0.718 56.0494 1.88 57.06979 1.122 60.044243 100.0 60.047752 1.613 60.049744 1.909 60.051365 0.966 69.069595 0.875 71.085426 0.715 74.059837 1.876 81.069717 1.379 83.08551 1.153 90.054718 1.522 95.085396 1.259 97.100876 0.976 109.10144 0.844 123.116661 0.752 162.973755 0.794 173.522049 0.686 180.983963 0.819 252.269592 1.432 254.285492 0.629 264.269379 1.665 265.253021 1.533 270.279663 2.315 282.280182 19.679001 300.290924 22.01 318.3013 35.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010144929 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144929 SCANS=15205 41.038651 0.145 42.033882 0.084 50.015114 0.306 51.022942 6.581 52.030739 0.145 53.038582 2.37 54.008556 0.119 54.287868 0.098 54.290863 0.11 55.017845 0.408 55.054203 35.193001 55.05666 0.181 63.022911 0.138 65.038544 2.339 66.046349 0.299 67.054192 0.104 69.069794 1.993 76.030701 0.079 77.038513 4.283 77.040527 0.078 78.046341 0.361 79.054169 0.137 81.03344 0.133 91.054146 14.332 91.056709 0.198 93.066307 0.106 93.069794 16.950001 93.072502 0.256 94.041252 0.78 95.049065 20.254 95.051979 0.261 95.085487 0.256 97.10112 16.702 97.104004 0.241 102.046318 0.36 103.050095 0.077 103.054138 18.216 103.057243 0.206 105.044655 2.517 111.044029 0.115 118.065033 0.133 119.04908 0.102 121.052208 0.07 121.059509 0.317 121.064667 100.0 121.068077 0.971 121.071365 0.286 121.07357 0.356 121.080315 0.276 121.08448 0.196 149.712601 0.113 149.714935 0.162 149.717529 0.164 173.523804 0.106 173.527939 0.105 217.108994 0.419 217.120209 0.232 217.158813 61.201 217.208008 0.424 217.223038 0.148 246.18544 1.015 264.196106 0.532 END IONS BEGIN IONS TITLE=CCMSLIB00010144930 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144930 SCANS=15206 53.038383 0.218 54.008556 0.194 54.287868 0.161 54.290863 0.179 55.054085 11.346 55.057125 0.265 69.069618 0.756 77.038368 0.654 91.053963 3.569 93.069595 7.117 95.048851 2.492 97.100929 1.873 103.053978 4.746 105.044624 0.247 121.064484 35.333 121.073418 0.582 121.080315 0.451 121.08448 0.32 173.527939 0.172 217.108994 0.685 217.120209 0.379 217.158813 100.0 217.208008 0.693 217.223038 0.242 246.18544 1.659 264.196106 0.87 END IONS BEGIN IONS TITLE=CCMSLIB00010144931 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144931 SCANS=15207 53.038383 0.962 54.008556 0.854 55.054047 49.963001 55.057125 1.167 55.058689 0.997 69.069618 3.329 77.038368 2.882 91.053963 15.715 93.069595 31.34 95.048851 10.975 97.100883 8.249 103.053978 20.900999 105.044624 1.088 121.064545 100.0 121.073036 1.349 END IONS BEGIN IONS TITLE=CCMSLIB00010144932 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144932 SCANS=15208 54.290916 0.179 55.055084 0.251 97.101295 0.435 121.064468 16.462999 121.073387 0.235 173.527939 0.172 217.109024 0.685 217.120193 0.379 217.158813 100.0 217.207916 0.693 217.223038 0.242 246.185455 1.659 264.196106 0.87 END IONS BEGIN IONS TITLE=CCMSLIB00010144933 PEPMASS=264.196 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=MCE-DRUG NAME=EMIXUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1 INCHIAUX=WJIGGYYSZBWCGC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144933 SCANS=15209 54.287868 0.225 54.290798 0.217 55.054749 0.338 97.100876 2.251 121.064445 49.477001 121.073631 0.815 121.080315 0.632 121.08448 0.449 217.108948 0.663 217.120224 0.479 217.158829 100.0 217.208145 0.732 246.185349 0.401 END IONS BEGIN IONS TITLE=CCMSLIB00010144934 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144934 SCANS=15210 41.038612 1.157 42.033867 0.264 44.049442 0.789 51.022923 0.222 53.038574 0.123 54.010075 0.09 54.278603 0.185 55.017857 0.091 55.054146 3.362 56.049454 2.287 57.013504 18.42 59.02914 1.034 61.007271 0.378 62.015102 0.268 63.022907 2.023 64.018166 0.428 65.038521 0.97 67.054115 3.261 68.049423 0.143 69.069771 7.067 70.065063 0.122 74.015091 0.085 81.013458 8.834 81.015526 0.09 82.00869 1.987 82.028648 0.24 82.065025 0.808 83.029099 3.708 83.072777 0.526 84.024345 0.161 86.015106 0.221 87.022873 1.083 88.018112 2.317 89.038513 0.124 94.021309 0.205 96.03688 0.089 97.039581 0.353 97.044754 1.797 97.979134 0.775 99.024025 0.228 105.033447 0.128 106.028687 0.22 106.982361 0.378 107.024757 0.328 107.029091 57.193001 107.0327 0.711 107.034538 0.215 108.024338 3.384 108.036957 0.399 113.038536 0.099 114.033752 1.367 115.041718 0.086 120.036972 0.12 121.044617 0.095 122.03997 0.482 124.008949 0.114 125.039711 0.109 126.034904 3.66 128.04953 0.161 129.044754 0.077 130.040024 0.082 132.044357 0.476 133.032425 0.08 133.0448 0.355 133.993301 0.251 134.005875 0.229 134.033905 0.52 134.039948 100.0 134.042435 1.239 134.045044 0.936 134.04776 0.308 134.049698 0.906 134.058105 0.783 134.063766 0.657 135.001068 0.351 135.047867 0.453 136.055603 0.15 139.054153 0.388 140.049393 0.223 141.951233 0.212 143.966721 0.112 144.036865 0.136 146.052628 0.259 147.060394 0.164 148.055588 0.297 149.050903 1.996 149.699905 0.121 149.712997 0.241 149.716049 0.439 149.718903 0.163 149.725372 0.159 152.050583 4.915 157.044571 0.089 158.0401 0.089 160.05574 0.652 161.0168 0.396 161.050934 2.427 161.076126 0.288 163.066589 2.495 164.0495 0.087 166.065155 0.333 167.072937 0.178 168.080872 0.128 168.962173 1.873 170.052689 0.979 171.060486 0.318 172.055664 0.097 173.520767 0.232 173.524231 0.322 173.525665 0.227 173.529633 0.251 174.071503 0.088 175.066666 0.593 185.063599 0.248 185.988739 4.964 186.071365 0.778 186.972717 0.218 188.027725 3.531 188.087112 0.639 189.035538 0.655 197.988678 0.422 209.988647 0.128 215.098022 0.8 217.064346 0.372 217.07457 0.339 217.094406 0.128 217.097839 0.166 217.101273 0.649 217.103699 0.398 217.11377 88.945999 217.123581 0.505 217.126144 0.504 217.12973 0.261 217.163147 0.404 224.004578 5.802 252.027725 0.1 252.035736 16.197001 252.050995 0.101 402.095703 5.424 END IONS BEGIN IONS TITLE=CCMSLIB00010144935 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144935 SCANS=15211 41.038532 0.272 44.049374 0.944 55.054058 4.193 56.049282 0.467 67.05394 1.732 69.069595 1.964 82.06498 0.708 83.07267 0.615 107.028931 1.314 134.039856 100.0 134.04982 1.245 134.058105 1.077 134.063766 0.902 149.050858 0.792 152.050491 0.579 160.055862 0.414 161.050964 0.855 163.066589 3.429 168.96196 0.494 173.520584 0.319 173.523651 0.443 173.529633 0.345 185.988831 2.381 188.02771 0.793 188.087341 0.384 215.098022 1.1 217.064346 0.511 217.07457 0.466 217.113846 79.865997 217.163147 0.556 224.004791 3.708 252.035919 9.39 402.095703 7.454 END IONS BEGIN IONS TITLE=CCMSLIB00010144936 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144936 SCANS=15212 41.038532 0.272 44.04932 0.944 55.054031 4.193 56.049282 0.467 67.05394 1.732 69.069595 1.964 82.064896 0.708 83.07267 0.615 107.028931 1.314 134.039825 100.0 134.04982 1.245 134.058105 1.077 134.063766 0.902 149.050858 0.792 152.050491 0.579 160.055862 0.414 161.050964 0.855 163.066544 1.553 168.96196 0.494 173.529633 0.345 185.988876 2.381 188.02771 0.793 188.087189 0.384 217.113983 5.771 224.004807 3.708 252.036011 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010144937 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144937 SCANS=15213 44.049507 0.48 55.054199 1.022 82.065079 0.704 134.040024 14.928 163.066605 4.293 173.520584 0.4 173.523651 0.554 185.9888 2.683 188.08754 0.383 215.097885 1.377 217.064514 0.639 217.07457 0.584 217.113846 100.0 217.163452 0.696 224.004578 0.342 252.035919 11.757 402.096069 2.606 END IONS BEGIN IONS TITLE=CCMSLIB00010144938 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144938 SCANS=15214 134.04039 2.905 163.066605 2.313 185.988739 1.902 215.098251 1.546 217.064072 0.732 217.1138 100.0 217.162643 0.842 252.035889 9.599 402.095581 18.171 END IONS BEGIN IONS TITLE=CCMSLIB00010144939 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144939 SCANS=15215 41.038532 0.272 44.04932 0.944 55.054016 4.193 56.049282 0.467 67.053917 1.732 69.069595 1.964 82.064896 0.708 83.07267 0.615 107.028961 1.314 134.03981 100.0 134.050034 1.245 134.058105 1.077 134.063766 0.902 149.050858 0.792 152.050308 0.579 160.055862 0.414 161.050964 0.855 163.066544 1.553 168.96196 0.494 185.988876 2.381 188.02771 0.793 188.087189 0.384 217.113953 5.771 224.004822 3.708 252.036087 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010144940 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144940 SCANS=15216 44.049507 0.48 55.054199 1.022 82.065079 0.704 134.04007 14.928 163.06662 4.293 173.520584 0.4 185.988953 2.683 188.08754 0.383 215.098022 1.377 217.064514 0.639 217.07457 0.584 217.113861 100.0 217.163452 0.696 224.004578 0.342 252.035919 11.757 402.095886 2.606 END IONS BEGIN IONS TITLE=CCMSLIB00010144941 PEPMASS=402.095 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=MCE-DRUG NAME=PRX-08066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144941 SCANS=15217 134.040436 2.905 163.066528 2.313 185.988739 1.902 215.098251 1.546 217.064072 0.732 217.113754 100.0 217.162643 0.842 252.035797 9.599 402.095215 18.171 END IONS BEGIN IONS TITLE=CCMSLIB00010144942 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144942 SCANS=15218 41.038654 5.744 42.033894 0.474 43.017853 1.137 43.054306 2.854 44.013176 23.757 44.049568 0.125 46.02879 0.208 51.023003 0.2 53.013527 0.052 53.038654 0.613 54.033901 0.204 55.017883 2.443 55.054276 7.975 56.049561 0.117 57.033623 0.042 57.93486 0.084 58.065189 0.054 59.036629 0.058 60.044285 0.23 65.038628 0.074 67.054222 1.575 68.025711 0.063 68.049461 0.953 69.033463 0.327 69.069847 9.509 69.072113 0.122 70.065109 0.585 71.049103 0.479 71.085472 0.346 72.044411 0.161 72.080765 1.0 73.064583 0.299 77.038612 0.862 79.054207 8.92 79.056328 0.145 79.05925 0.089 80.0495 0.229 81.057297 0.284 84.080856 0.152 86.06012 0.084 86.096397 0.73 91.912628 0.043 94.06517 0.089 95.049156 0.958 96.080795 3.977 96.083549 0.045 97.064781 1.113 98.096405 0.088 105.044807 0.14 114.080147 0.055 114.08268 0.051 114.085251 0.163 114.091347 100.0 114.093506 0.144 114.096138 1.034 114.099289 0.838 114.101387 0.095 114.105759 0.602 114.109871 0.462 114.115479 0.176 115.054169 0.059 117.057335 0.125 126.091354 0.699 130.065155 0.065 132.080795 0.24 132.101913 0.342 144.080948 0.108 149.713821 0.101 149.716187 0.12 152.951355 0.112 153.949905 0.088 156.101974 0.468 162.032349 0.177 162.53125 0.241 163.030487 0.115 173.522903 0.05 173.524963 0.05 174.112442 0.339 174.128281 0.441 END IONS BEGIN IONS TITLE=CCMSLIB00010144943 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144943 SCANS=15219 41.038536 3.754 42.033779 0.322 43.017822 2.236 43.054192 1.394 44.01305 4.099 46.028709 0.259 55.017719 1.299 55.054131 3.161 57.93486 0.165 60.044285 0.452 67.054085 1.186 68.049332 0.971 69.033348 0.316 69.06971 8.728 70.064972 0.413 71.048935 0.446 71.08532 0.419 72.080627 0.537 73.064583 0.588 79.054047 7.958 79.05925 0.176 81.05706 0.232 84.080963 0.17 86.060104 0.165 86.096199 0.612 95.048988 0.608 96.080658 4.065 97.064636 1.471 114.091255 100.0 114.099358 1.648 114.105797 1.185 114.109871 0.908 114.115479 0.346 126.09127 0.924 132.101898 0.673 144.080948 0.213 149.713257 0.199 152.951355 0.22 153.949905 0.173 156.101974 0.921 162.032349 0.349 162.531219 0.475 163.030487 0.225 174.112442 0.667 174.128281 0.867 END IONS BEGIN IONS TITLE=CCMSLIB00010144944 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144944 SCANS=15220 41.038536 16.681999 42.033779 1.429 43.017807 9.937 43.054192 6.194 44.01305 18.215 46.028709 1.153 55.017719 5.774 55.054131 14.046 57.93486 0.732 60.044285 2.01 67.054085 5.271 68.049332 4.313 69.033348 1.405 69.06971 38.784 70.064972 1.834 71.048935 1.981 71.08532 1.861 72.080627 2.387 73.064583 2.612 79.054047 35.359001 79.05925 0.781 81.05706 1.031 84.080963 0.754 86.096199 2.721 95.048988 2.702 96.080643 18.062 97.064636 6.538 114.09127 100.0 114.099266 1.486 114.109894 0.903 144.080948 0.948 END IONS BEGIN IONS TITLE=CCMSLIB00010144945 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144945 SCANS=15221 43.01796 0.174 96.080711 0.192 114.091232 100.0 114.099388 1.648 114.105774 1.185 114.109879 0.908 114.115417 0.346 126.091255 0.563 132.101791 0.601 152.951645 0.166 156.101944 0.921 162.032349 0.349 162.531204 0.475 163.030487 0.225 174.112442 0.667 174.128235 0.867 END IONS BEGIN IONS TITLE=CCMSLIB00010144946 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144946 SCANS=15222 43.017868 0.282 69.069778 0.393 79.054115 0.23 86.060104 0.166 96.080765 0.378 114.091278 100.0 114.099335 1.417 114.10582 1.102 114.109863 0.889 114.115547 0.343 126.091286 0.928 132.10199 0.676 149.713257 0.2 152.951141 0.221 153.949905 0.174 156.102127 0.216 162.531296 0.146 174.128342 0.649 END IONS BEGIN IONS TITLE=CCMSLIB00010144947 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144947 SCANS=15223 40.01828 0.06 41.51844 0.268 41.764214 0.03 42.03392 12.88 43.017788 0.103 43.029182 0.75 44.013168 0.051 44.049568 0.06 45.033607 0.054 52.018257 0.176 53.013508 0.406 54.021332 0.137 54.033894 0.722 55.01778 0.143 55.029133 5.64 56.013168 0.077 57.033367 0.173 61.010578 0.164 62.018551 0.038 65.013435 0.054 66.021271 0.118 67.005318 0.084 67.029099 4.972 67.031212 0.06 68.013107 0.067 68.024345 1.96 68.942696 0.048 69.008408 0.042 69.033333 0.107 69.044739 7.938 69.046913 0.093 70.028778 0.27 70.040009 0.201 71.012657 0.058 73.02832 0.066 79.021149 0.086 79.029106 5.912 79.031174 0.083 80.024353 0.611 81.008354 0.041 81.032234 0.033 81.044777 0.14 82.028748 0.076 82.039993 0.171 83.024048 0.044 83.047813 0.151 84.031921 0.041 85.028152 0.088 85.039787 0.034 94.040031 2.994 94.042732 0.041 95.024063 0.09 96.055664 2.419 96.937584 0.041 97.039703 0.311 98.035004 0.041 106.040054 0.231 107.024048 4.107 107.026123 0.075 107.035233 0.075 108.043121 0.579 109.027191 0.081 110.035011 0.163 112.050621 0.059 119.085541 0.065 121.050957 1.059 122.034958 0.032 123.066582 0.918 124.037949 0.082 124.045166 0.111 124.050591 21.263 124.052795 0.221 124.055458 0.163 124.059105 0.034 124.061653 0.059 125.045883 0.129 127.037758 0.09 128.045578 0.072 128.946014 0.04 134.046234 0.073 142.061218 3.732 146.956573 0.176 148.061905 0.617 149.038895 0.157 149.045914 28.882999 149.048584 0.423 149.052414 0.207 149.057068 0.037 149.715515 0.143 150.029953 0.192 151.049042 0.346 152.033081 0.104 164.967529 0.089 166.039398 0.309 166.046417 0.193 166.057251 0.08 166.059402 0.146 166.061783 0.173 166.064117 0.799 166.072525 100.0 166.080017 0.637 166.08316 0.35 166.085464 0.084 166.088135 0.063 166.092575 0.044 166.095078 0.057 166.098969 0.315 166.10553 0.356 166.11499 0.121 166.123962 0.065 167.023727 0.067 167.048309 0.105 167.056595 14.564 167.064957 0.092 167.067307 0.035 168.040451 0.037 173.519012 0.069 173.523819 0.084 173.526184 0.047 174.951797 0.165 175.959579 0.125 185.067627 0.06 192.962479 0.221 193.970276 0.179 219.949493 0.055 237.960464 0.194 298.116394 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010144948 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144948 SCANS=15224 41.516815 0.153 41.518932 0.248 42.033787 0.561 43.017788 0.227 55.01778 0.315 55.028885 0.432 57.033367 0.381 61.010509 0.361 67.028877 0.203 69.033333 0.237 69.044579 0.313 71.012657 0.127 73.02832 0.145 79.021149 0.189 79.028885 0.282 80.024361 0.131 85.028152 0.194 94.039856 0.205 96.055443 0.343 107.023872 0.861 119.085541 0.144 121.051056 0.231 123.066483 0.695 124.050491 8.585 124.061653 0.13 142.061127 4.026 146.956238 0.162 148.061798 0.339 149.045898 6.659 164.967575 0.197 166.039398 0.681 166.046234 0.425 166.072601 100.0 166.098969 0.695 166.10553 0.785 166.11499 0.267 166.123962 0.144 167.023727 0.149 167.05661 26.226999 173.519012 0.152 173.523697 0.186 185.067627 0.133 192.962738 0.231 193.970428 0.345 237.960663 0.428 298.116394 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144949 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144949 SCANS=15225 41.518833 0.269 42.033787 1.177 43.017788 0.476 55.01778 0.66 55.028885 0.906 57.033367 0.8 61.010509 0.757 67.028877 0.426 69.033333 0.497 69.044579 0.656 71.012657 0.267 73.02832 0.303 79.021088 0.396 79.028885 0.592 80.024361 0.275 85.028152 0.407 94.039856 0.429 96.055443 0.72 107.023872 1.805 121.051056 0.484 123.066483 1.458 124.050491 18.004 124.061653 0.272 142.061127 8.444 146.956238 0.34 148.061798 0.712 149.045898 13.966 164.967575 0.413 166.03952 0.706 166.046082 0.463 166.072617 100.0 166.099075 0.563 166.105469 0.752 167.023727 0.312 167.05661 55.0 173.518311 0.276 173.524002 0.389 185.067627 0.278 192.962997 0.484 END IONS BEGIN IONS TITLE=CCMSLIB00010144950 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144950 SCANS=15226 41.516819 0.153 41.518978 0.248 79.021278 0.149 166.039383 0.681 166.04628 0.425 166.072617 100.0 166.098999 0.612 166.105484 0.761 166.115097 0.261 166.123779 0.144 173.519623 0.152 237.960617 0.31 298.116394 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144951 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144951 SCANS=15227 41.516815 0.138 41.518944 0.231 79.021111 0.19 119.085541 0.145 166.039368 0.649 166.046295 0.307 166.072586 100.0 166.098877 0.701 166.105606 0.792 166.114883 0.269 166.124161 0.133 167.056824 0.264 173.523361 0.167 192.962296 0.137 193.970428 0.348 237.960693 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010144952 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144952 SCANS=15228 41.518833 0.269 42.033772 1.177 43.017788 0.476 55.01778 0.66 55.028896 0.906 57.033375 0.8 61.010513 0.757 67.028877 0.426 69.033333 0.497 69.044563 0.656 71.012657 0.267 73.02832 0.303 79.021088 0.396 79.028885 0.592 80.024361 0.275 85.028152 0.407 94.039856 0.429 96.05555 0.72 107.023918 1.805 121.051056 0.484 123.066513 1.458 124.050514 18.004 124.061653 0.272 142.061157 8.444 146.956238 0.34 148.06192 0.712 149.045929 13.966 164.967789 0.413 166.03952 0.706 166.046082 0.463 166.072632 100.0 166.099075 0.563 166.10556 0.752 167.023727 0.312 167.056625 55.0 173.518311 0.276 185.067627 0.278 192.963196 0.484 END IONS BEGIN IONS TITLE=CCMSLIB00010144953 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144953 SCANS=15229 41.516819 0.153 41.518978 0.248 79.021278 0.149 166.039413 0.681 166.046326 0.425 166.072632 100.0 166.098999 0.612 166.105621 0.761 166.115143 0.261 166.123779 0.144 173.519623 0.152 237.960739 0.301 298.116455 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144954 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144954 SCANS=15230 41.516815 0.138 41.518944 0.231 79.021133 0.19 119.085541 0.145 166.039246 0.649 166.046524 0.307 166.072617 100.0 166.098892 0.701 166.105438 0.792 166.115143 0.269 166.124161 0.133 167.05687 0.264 173.522736 0.167 192.962296 0.137 193.970306 0.348 237.960556 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010144955 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144955 SCANS=15231 40.01828 0.06 41.51844 0.268 41.764214 0.03 42.03392 12.88 43.017788 0.103 43.029182 0.75 44.013168 0.051 44.049568 0.06 45.033607 0.054 52.018257 0.176 53.013508 0.406 54.021332 0.137 54.033894 0.722 55.01778 0.143 55.029133 5.64 56.013168 0.077 57.033367 0.173 61.010578 0.164 62.018551 0.038 65.013435 0.054 66.021271 0.118 67.005318 0.084 67.029099 4.972 67.031212 0.06 68.013107 0.067 68.024345 1.96 68.942696 0.048 69.008408 0.042 69.033333 0.107 69.044739 7.938 69.046913 0.093 70.028778 0.27 70.040009 0.201 71.012657 0.058 73.02832 0.066 79.021149 0.086 79.029106 5.912 79.031174 0.083 80.024353 0.611 81.008354 0.041 81.032234 0.033 81.044777 0.14 82.028748 0.076 82.039993 0.171 83.024048 0.044 83.047813 0.151 84.031921 0.041 85.028152 0.088 85.039787 0.034 94.040031 2.994 94.042732 0.041 95.024063 0.09 96.055664 2.419 96.937584 0.041 97.039703 0.311 98.035004 0.041 106.040054 0.231 107.024048 4.107 107.026123 0.075 107.035233 0.075 108.043121 0.579 109.027191 0.081 110.035011 0.163 112.050621 0.059 119.085541 0.065 121.050957 1.059 122.034958 0.032 123.066582 0.918 124.037949 0.082 124.045166 0.111 124.050591 21.263 124.052795 0.221 124.055458 0.163 124.059105 0.034 124.061653 0.059 125.045883 0.129 127.037758 0.09 128.045578 0.072 128.946014 0.04 134.046234 0.073 142.061218 3.732 146.956573 0.176 148.061905 0.617 149.038895 0.157 149.045914 28.882999 149.048584 0.423 149.052414 0.207 149.057068 0.037 149.715515 0.143 150.029953 0.192 151.049042 0.346 152.033081 0.104 164.967529 0.089 166.039398 0.309 166.046417 0.193 166.057251 0.08 166.059402 0.146 166.061783 0.173 166.064117 0.799 166.072525 100.0 166.080017 0.637 166.08316 0.35 166.085464 0.084 166.088135 0.063 166.092575 0.044 166.095078 0.057 166.098969 0.315 166.10553 0.356 166.11499 0.121 166.123962 0.065 167.023727 0.067 167.048309 0.105 167.056595 14.564 167.064957 0.092 167.067307 0.035 168.040451 0.037 173.519012 0.069 173.523819 0.084 173.526184 0.047 174.951797 0.165 175.959579 0.125 185.067627 0.06 192.962479 0.221 193.970276 0.179 219.949493 0.055 237.960464 0.194 298.116394 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010144956 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144956 SCANS=15232 41.516815 0.153 41.518932 0.248 42.033787 0.561 43.017788 0.227 55.01778 0.315 55.028885 0.432 57.033367 0.381 61.010509 0.361 67.028877 0.203 69.033333 0.237 69.044579 0.313 71.012657 0.127 73.02832 0.145 79.021149 0.189 79.028885 0.282 80.024361 0.131 85.028152 0.194 94.039856 0.205 96.055443 0.343 107.023872 0.861 119.085541 0.144 121.051056 0.231 123.066483 0.695 124.050491 8.585 124.061653 0.13 142.061127 4.026 146.956238 0.162 148.061798 0.339 149.045898 6.659 164.967575 0.197 166.039398 0.681 166.046234 0.425 166.072601 100.0 166.098969 0.695 166.10553 0.785 166.11499 0.267 166.123962 0.144 167.023727 0.149 167.05661 26.226999 173.519012 0.152 173.523697 0.186 185.067627 0.133 192.962738 0.231 193.970428 0.345 237.960663 0.428 298.116394 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144957 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144957 SCANS=15233 41.518833 0.269 42.033787 1.177 43.017788 0.476 55.01778 0.66 55.028885 0.906 57.033367 0.8 61.010509 0.757 67.028877 0.426 69.033333 0.497 69.044579 0.656 71.012657 0.267 73.02832 0.303 79.021088 0.396 79.028885 0.592 80.024361 0.275 85.028152 0.407 94.039856 0.429 96.055443 0.72 107.023872 1.805 121.051056 0.484 123.066483 1.458 124.050491 18.004 124.061653 0.272 142.061127 8.444 146.956238 0.34 148.061798 0.712 149.045898 13.966 164.967575 0.413 166.03952 0.706 166.046082 0.463 166.072617 100.0 166.099075 0.563 166.105469 0.752 167.023727 0.312 167.05661 55.0 173.518311 0.276 173.524002 0.389 185.067627 0.278 192.962997 0.484 END IONS BEGIN IONS TITLE=CCMSLIB00010144958 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144958 SCANS=15234 41.516819 0.153 41.518978 0.248 79.021278 0.149 166.039383 0.681 166.04628 0.425 166.072617 100.0 166.098999 0.612 166.105484 0.761 166.115097 0.261 166.123779 0.144 173.519623 0.152 237.960617 0.31 298.116394 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144959 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144959 SCANS=15235 41.516815 0.138 41.518944 0.231 79.021111 0.19 119.085541 0.145 166.039368 0.649 166.046295 0.307 166.072586 100.0 166.098877 0.701 166.105606 0.792 166.114883 0.269 166.124161 0.133 167.056824 0.264 173.523361 0.167 192.962296 0.137 193.970428 0.348 237.960693 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010144960 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144960 SCANS=15236 41.518833 0.269 42.033772 1.177 43.017788 0.476 55.01778 0.66 55.028896 0.906 57.033375 0.8 61.010513 0.757 67.028877 0.426 69.033333 0.497 69.044563 0.656 71.012657 0.267 73.02832 0.303 79.021088 0.396 79.028885 0.592 80.024361 0.275 85.028152 0.407 94.039856 0.429 96.05555 0.72 107.023918 1.805 121.051056 0.484 123.066513 1.458 124.050514 18.004 124.061653 0.272 142.061157 8.444 146.956238 0.34 148.06192 0.712 149.045929 13.966 164.967789 0.413 166.03952 0.706 166.046082 0.463 166.072632 100.0 166.099075 0.563 166.10556 0.752 167.023727 0.312 167.056625 55.0 173.518311 0.276 185.067627 0.278 192.963196 0.484 END IONS BEGIN IONS TITLE=CCMSLIB00010144961 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144961 SCANS=15237 41.516819 0.153 41.518978 0.248 79.021278 0.149 166.039413 0.681 166.046326 0.425 166.072632 100.0 166.098999 0.612 166.105621 0.761 166.115143 0.261 166.123779 0.144 173.519623 0.152 237.960739 0.301 298.116455 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010144962 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144962 SCANS=15238 41.516815 0.138 41.518944 0.231 79.021133 0.19 119.085541 0.145 166.039246 0.649 166.046524 0.307 166.072617 100.0 166.098892 0.701 166.105438 0.792 166.115143 0.269 166.124161 0.133 167.05687 0.264 173.522736 0.167 192.962296 0.137 193.970306 0.348 237.960556 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010144963 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144963 SCANS=15239 40.267868 0.23 43.462688 0.212 51.022991 0.689 52.018265 0.089 52.030846 0.089 53.038673 0.112 55.017914 0.091 56.049385 0.353 57.069771 0.805 63.022976 0.258 64.018227 0.106 64.030769 0.13 65.035378 0.137 65.038589 46.881001 65.040604 0.599 66.033836 0.199 67.041718 0.136 70.064804 0.176 71.085388 1.119 75.022881 0.145 77.038589 0.814 78.033813 0.201 79.041641 0.337 79.05426 0.512 80.049515 0.389 81.033524 0.185 84.080643 2.12 89.038597 0.385 90.033867 1.307 90.04644 0.082 91.041702 0.538 91.054268 3.24 92.044128 0.088 92.0495 26.535 92.05246 0.274 93.033493 1.43 93.057343 0.423 95.049187 1.45 96.044456 0.091 102.033783 0.119 104.049522 0.189 105.044762 0.625 106.028793 0.484 106.052589 1.171 106.065186 1.532 107.060425 0.652 110.060097 0.491 111.04406 1.388 116.049522 0.347 117.057381 0.923 118.052612 0.464 118.06514 1.184 119.036713 0.387 119.049843 0.087 119.053818 0.231 119.055641 0.577 119.058281 0.397 119.06041 99.189003 119.063339 1.917 119.065506 1.174 119.068466 0.538 119.072762 0.182 119.075012 0.194 119.080322 0.233 120.044365 0.152 121.028412 2.246 121.039635 1.32 130.065109 0.084 131.060425 0.48 132.068253 0.875 133.039673 0.258 133.070023 0.101 133.07309 0.107 133.07605 22.386 133.078659 0.229 133.081833 0.171 134.047531 1.055 134.060074 0.412 135.05545 1.219 144.055695 0.137 145.025986 1.505 149.023392 16.01 149.026123 0.202 149.713882 0.207 149.716232 0.424 161.039642 0.351 161.060791 0.182 161.063202 0.557 161.07106 100.0 161.079041 0.632 161.081223 0.273 161.095444 0.246 161.102432 0.373 163.036713 0.21 167.034042 1.022 172.037064 1.13 173.032272 0.456 173.523239 0.27 173.527618 0.229 188.068558 0.737 200.068481 1.363 204.113861 0.45 210.097366 0.437 228.087799 0.782 257.126495 1.294 391.174622 9.679 END IONS BEGIN IONS TITLE=CCMSLIB00010144964 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144964 SCANS=15240 43.462688 0.375 56.049324 0.625 57.069771 1.426 70.064804 0.312 71.085388 1.981 84.080597 3.755 92.049263 0.923 118.064629 0.372 119.060326 49.939999 119.068832 0.954 119.075012 0.344 119.080322 0.413 121.028419 0.546 133.076019 5.039 135.055862 0.422 149.023438 10.193 161.039642 0.622 161.071106 100.0 161.095444 0.436 161.102432 0.66 167.034042 1.81 172.037186 2.001 173.527618 0.406 188.068558 1.306 200.068695 2.076 204.113861 0.798 210.097366 0.773 228.087936 1.385 257.126953 1.798 391.174622 17.145 END IONS BEGIN IONS TITLE=CCMSLIB00010144965 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144965 SCANS=15241 56.049324 0.933 57.069729 2.129 70.064804 0.466 71.085342 0.913 84.080605 5.607 92.049263 1.378 118.064629 0.555 119.060318 74.57 119.068832 1.424 119.075012 0.513 119.080322 0.617 121.028419 0.816 133.076019 7.524 135.055862 0.63 149.023438 15.22 161.039871 0.571 161.071106 100.0 161.101761 0.457 172.03714 2.988 173.528656 0.562 188.068634 1.95 200.068665 2.768 210.097717 0.582 228.087997 2.068 257.126099 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010144966 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144966 SCANS=15242 43.462688 2.189 57.069866 7.977 71.085442 11.556 149.023422 55.147999 161.071106 62.862999 167.034042 10.559 391.174561 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144967 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144967 SCANS=15243 57.069717 1.286 71.085297 0.937 84.080597 2.879 119.060333 14.565 133.075958 1.011 149.023453 10.061 161.03949 0.622 161.071106 100.0 161.095444 0.436 161.102737 0.66 172.037415 0.424 173.526672 0.406 188.06842 0.702 200.068726 2.076 204.113861 0.798 210.097198 0.773 228.08783 0.963 257.127106 1.798 391.176544 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010144968 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144968 SCANS=15244 56.049324 0.933 57.069691 1.162 70.064804 0.466 71.085358 0.669 84.080605 5.607 92.049263 1.378 118.064629 0.555 119.060318 74.57 119.068832 1.424 119.075012 0.513 119.080322 0.617 121.028397 0.73 133.076035 7.524 135.055862 0.63 149.023453 7.309 161.039871 0.571 161.071106 100.0 161.101761 0.457 172.037125 2.988 173.528503 0.562 188.068634 1.95 200.068649 2.768 210.097717 0.582 228.087997 2.068 257.126099 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010144969 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144969 SCANS=15245 43.462688 2.189 57.069977 4.478 71.085594 6.21 149.023499 28.594 161.071121 62.862999 167.034058 4.949 391.174286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144970 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144970 SCANS=15246 57.069649 0.815 71.085205 0.437 84.080582 2.879 119.060326 14.565 133.075958 1.011 149.023499 4.871 161.03949 0.622 161.071106 100.0 161.095444 0.436 161.102737 0.66 172.037415 0.424 173.526672 0.406 188.06842 0.702 200.06868 2.076 204.113861 0.798 210.097198 0.773 228.08783 0.963 257.127045 1.798 391.176544 0.562 END IONS BEGIN IONS TITLE=CCMSLIB00010144976 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144976 SCANS=15252 51.022999 1.911 55.05423 0.9 57.069832 2.825 65.038628 0.882 77.038559 1.515 79.054245 1.938 88.030792 0.994 89.03862 5.561 90.046455 1.939 91.054184 3.871 95.049164 2.225 103.054214 1.204 105.069901 9.321 113.038628 6.261 114.03392 1.586 114.046455 2.499 115.041672 0.645 115.054245 1.018 116.049561 0.774 117.05735 3.785 117.069908 0.846 122.023605 1.244 124.007538 1.424 127.04174 0.866 128.049576 1.344 129.057312 0.911 132.057083 0.888 139.041687 0.798 140.049561 44.585999 141.044846 0.647 141.057404 4.725 142.052643 0.654 148.007507 0.817 149.01535 1.5 149.705261 0.984 149.71286 1.418 149.715973 2.733 149.720795 1.394 149.72908 0.898 151.018402 7.144 151.111786 2.845 156.068298 1.289 157.052383 0.959 158.06015 0.742 161.107513 9.458 162.010681 1.627 165.044846 0.745 166.05278 3.465 167.060577 22.004999 168.064133 0.687 168.06842 56.472 173.522797 2.313 173.526489 2.024 173.528778 1.917 174.010605 1.052 175.018616 2.486 176.013794 1.134 184.063492 0.806 185.071198 1.582 196.063339 2.566 197.063461 3.462 201.021591 1.78 202.02951 100.0 202.040527 0.686 203.037338 82.059998 204.021255 2.069 219.019821 0.725 219.032425 89.514 230.024414 3.706 231.032379 33.769001 232.040222 1.758 247.027878 2.154 445.100311 9.562 END IONS BEGIN IONS TITLE=CCMSLIB00010144977 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144977 SCANS=15253 57.069782 7.242 91.054146 9.925 105.069809 11.06 122.023605 3.189 151.111771 7.295 161.107544 24.247 168.068268 7.464 173.520706 5.529 173.526581 5.188 173.528778 4.915 197.063461 8.875 202.029663 21.400999 203.03743 89.027 219.032669 100.0 231.032684 31.898001 232.040344 4.508 247.027878 5.523 445.100311 24.514999 END IONS BEGIN IONS TITLE=CCMSLIB00010144978 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144978 SCANS=15254 91.054169 10.657 105.069771 11.875 161.107635 6.009 168.068268 8.014 173.528778 5.277 202.029663 22.978001 203.037415 95.588997 219.032684 100.0 231.0327 30.007999 247.027649 4.527 END IONS BEGIN IONS TITLE=CCMSLIB00010144979 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144979 SCANS=15255 122.023605 13.008 161.107651 15.851 173.520706 22.554001 197.063461 36.202999 219.032593 15.655 231.0327 13.739 232.040527 18.388 445.100311 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144980 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144980 SCANS=15256 57.069782 7.242 91.054115 6.768 105.069855 10.189 151.111771 7.295 161.107498 24.247 173.526581 5.188 203.03746 67.903 219.032669 100.0 231.032669 31.898001 232.040131 3.605 247.028046 5.523 END IONS BEGIN IONS TITLE=CCMSLIB00010144981 PEPMASS=177.066 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=MCE-DRUG NAME=NU1025 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cccc2O)c(=O)[nH]1 INCHI=InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) INCHIAUX=YJDAOHJWLUNFLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144981 SCANS=15257 42.033775 10.103 42.035927 0.426 42.038158 0.084 43.017776 0.256 44.265095 0.152 44.267483 0.242 46.994911 0.092 46.997036 0.094 50.01519 0.088 51.022995 1.579 52.018261 0.407 53.002293 0.053 53.038605 3.428 53.041439 0.086 54.033794 1.45 56.049557 0.07 56.964664 4.389 56.968056 0.126 57.934658 0.802 58.960567 0.087 60.481228 0.189 61.007336 0.314 61.010609 0.111 62.015144 3.325 62.989807 0.712 63.022945 6.466 63.997601 2.146 64.018204 0.082 64.985382 0.121 65.00106 0.103 65.038437 1.957 65.99334 0.461 66.033867 0.262 67.992928 0.525 68.013046 0.119 68.982513 0.217 68.990837 0.168 69.486382 1.446 70.484299 0.304 74.975166 0.483 76.998123 7.123 77.003311 0.154 77.005844 0.119 77.038506 0.51 77.499504 0.635 77.987762 0.34 77.996017 1.784 78.033798 1.508 78.491646 3.451 78.497238 0.09 78.992767 0.177 79.021049 1.326 79.054268 0.082 79.489548 0.737 79.494682 0.102 80.024872 0.107 80.049377 21.437 80.051643 0.117 80.054947 0.376 80.057716 0.382 80.060265 0.235 81.016937 0.255 81.033363 1.741 86.00341 19.125999 86.009193 0.391 86.01284 0.307 86.015388 0.195 86.504814 1.84 86.993202 0.079 87.001312 4.868 87.006279 0.138 87.496971 1.054 87.502579 0.189 88.494888 0.263 88.506058 0.161 89.02607 0.095 90.033783 0.455 90.483551 0.11 91.017776 6.172 91.480911 0.099 92.025688 0.104 93.033325 0.231 95.008736 4.838 95.049126 0.871 95.509941 0.42 96.006653 1.221 96.044327 0.292 96.502373 0.087 97.511375 0.466 97.995071 0.229 98.509354 0.162 98.993156 0.143 99.488266 0.412 99.989479 0.085 100.486084 0.261 104.049431 2.247 105.033424 1.378 105.044838 0.119 106.028709 4.257 106.041069 0.081 106.065147 0.222 106.516922 0.141 107.000397 0.341 107.501717 0.157 107.997902 0.175 108.044365 9.421 108.052002 0.12 108.493385 1.616 108.994576 0.31 109.028542 0.096 109.491341 1.027 111.043991 0.652 116.005203 15.565 116.01371 0.244 116.020142 0.178 116.024155 0.147 116.506393 4.75 117.003128 10.152 117.020981 0.225 117.498741 3.322 117.999855 0.894 118.028687 0.832 118.496696 2.085 118.996933 0.107 120.001549 0.131 120.999535 0.116 121.039375 0.091 124.039398 0.114 125.010529 6.555 125.511826 2.303 126.008461 4.923 126.054993 0.802 126.509598 0.173 127.513252 1.259 128.014297 0.449 128.511353 0.76 129.007187 0.166 132.044464 7.399 132.054169 0.131 133.028793 0.131 134.060089 2.931 135.055267 0.143 136.039398 7.666 136.049316 0.088 136.052063 0.097 136.518906 0.096 137.516861 0.091 138.495041 0.157 138.935623 0.095 138.996521 0.125 139.493271 0.257 146.007187 0.361 146.508316 0.359 147.00502 0.763 149.715454 0.096 150.055099 1.272 153.959366 0.897 159.055511 0.377 160.039261 0.862 160.051041 2.066 173.52359 0.079 173.527054 0.085 176.978134 0.094 177.019073 0.182 177.029663 0.653 177.037262 0.431 177.066208 100.0 177.095215 0.619 177.102478 0.728 177.113159 0.277 177.123444 0.164 178.050323 2.063 END IONS BEGIN IONS TITLE=CCMSLIB00010144982 PEPMASS=177.066 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=MCE-DRUG NAME=NU1025 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cccc2O)c(=O)[nH]1 INCHI=InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) INCHIAUX=YJDAOHJWLUNFLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144982 SCANS=15258 42.033775 10.103 42.035927 0.426 42.038158 0.084 43.017776 0.256 44.265095 0.152 44.267483 0.242 46.994911 0.092 46.997036 0.094 51.022881 0.188 53.038471 2.466 53.041439 0.086 54.033714 1.45 56.964653 4.389 56.968056 0.126 57.934658 0.802 58.960567 0.087 60.481228 0.189 61.010609 0.111 62.989754 0.712 63.022778 1.531 63.997585 2.146 64.985382 0.121 65.00106 0.103 65.038429 1.957 65.99334 0.461 67.992928 0.525 68.013046 0.119 68.982513 0.217 68.990837 0.168 69.486382 1.446 70.484299 0.304 74.975166 0.483 76.998123 7.123 77.003311 0.154 77.005844 0.119 77.038406 0.51 77.499504 0.635 77.987732 0.34 77.996017 1.784 78.033653 0.755 78.491646 3.451 78.497238 0.09 78.992767 0.177 79.021049 1.326 79.054268 0.082 79.489548 0.737 79.494682 0.102 80.024872 0.107 80.049294 21.437 80.054947 0.376 80.057716 0.382 80.060265 0.235 81.016937 0.255 81.033325 1.741 86.00341 19.125999 86.009193 0.391 86.01284 0.307 86.015388 0.195 86.504814 1.84 87.001305 4.868 87.006279 0.138 87.496925 1.054 87.502579 0.189 88.494888 0.263 88.506058 0.161 90.03373 0.455 90.483551 0.11 91.017708 6.172 91.480911 0.099 92.025696 0.104 93.033325 0.231 95.008713 4.838 95.049011 0.69 95.509941 0.42 96.006645 1.221 96.044235 0.292 97.511375 0.466 97.995071 0.229 98.509354 0.162 98.993156 0.143 99.488266 0.412 99.989479 0.085 100.486084 0.261 104.049377 2.247 105.033417 1.378 105.044846 0.119 106.028641 4.257 106.041069 0.081 106.065147 0.222 106.516922 0.141 107.000397 0.341 107.501717 0.157 107.997902 0.175 108.044312 9.421 108.052002 0.12 108.493385 1.616 108.994576 0.31 109.028542 0.096 109.491341 1.027 111.043991 0.652 116.005203 15.565 116.01371 0.244 116.020142 0.178 116.024155 0.147 116.506393 4.75 117.003128 10.152 117.02095 0.225 117.498741 3.322 117.999855 0.894 118.028687 0.832 118.496696 2.085 118.996933 0.107 120.001549 0.131 120.999535 0.116 121.039375 0.091 124.039398 0.114 125.010529 6.555 125.511826 2.303 126.008461 4.923 126.054977 0.802 126.509598 0.173 127.513252 1.259 128.014297 0.449 128.511353 0.76 129.007187 0.166 132.044449 7.399 132.054169 0.131 133.028793 0.131 134.060089 2.931 135.055176 0.11 136.039413 7.666 136.049316 0.088 136.052063 0.097 136.518906 0.096 137.516861 0.091 138.495041 0.157 138.935623 0.095 138.996521 0.125 139.493271 0.257 146.007187 0.361 146.508316 0.359 147.00502 0.763 150.055099 1.272 153.959366 0.897 159.055511 0.377 160.039261 0.862 160.051041 2.066 173.527054 0.085 176.978134 0.094 177.019073 0.182 177.029663 0.653 177.037262 0.431 177.066208 100.0 177.095215 0.619 177.102478 0.728 177.113159 0.277 177.123444 0.164 178.050323 2.063 END IONS BEGIN IONS TITLE=CCMSLIB00010144983 PEPMASS=177.066 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=MCE-DRUG NAME=NU1025 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cccc2O)c(=O)[nH]1 INCHI=InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) INCHIAUX=YJDAOHJWLUNFLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144983 SCANS=15259 42.033772 47.129002 42.035927 1.986 42.038158 0.393 43.017776 1.192 46.994911 0.431 46.997036 0.437 51.022881 0.878 53.038471 11.505 53.041439 0.403 54.033714 6.763 56.964653 20.472 56.968056 0.59 57.934658 3.743 58.960567 0.405 60.481228 0.88 61.010609 0.517 62.989754 3.322 63.022778 7.142 63.997585 10.012 64.985382 0.562 65.00106 0.482 65.038429 9.13 65.99334 2.152 67.992928 2.45 68.013046 0.555 68.982513 1.011 68.990837 0.785 69.486382 6.747 70.484299 1.419 74.975166 2.254 76.9981 33.23 77.003311 0.718 77.005844 0.555 77.038406 2.381 77.499504 2.96 77.987732 1.586 77.996017 8.322 78.033653 3.52 78.491646 16.099001 78.497238 0.419 78.992767 0.827 79.021049 6.186 79.054268 0.382 79.489548 3.439 79.494682 0.475 80.024872 0.498 80.049294 100.0 80.054947 1.754 80.057716 1.781 80.060265 1.095 81.016937 1.189 81.033325 8.123 86.003403 89.221001 86.009193 1.826 86.01284 1.431 86.015388 0.91 86.504814 8.583 87.001305 22.705999 87.006279 0.645 87.496925 4.917 87.502579 0.88 88.494888 1.226 88.506058 0.75 90.03373 2.122 91.017708 28.790001 92.025696 0.485 93.033325 1.08 95.008713 22.566999 95.049011 3.219 95.509979 1.961 96.006599 5.697 96.044235 1.361 97.511375 2.172 98.509354 0.754 99.488144 1.923 99.989479 0.399 100.486 1.219 104.049377 10.481 105.033417 6.429 105.044846 0.556 106.028641 19.857 106.041069 0.378 106.065147 1.033 106.516922 0.66 108.044312 43.948002 108.052002 0.558 108.493385 4.558 108.994415 0.773 109.028542 0.446 109.491348 2.923 111.043991 3.043 117.02095 1.051 117.498756 0.596 118.028687 3.881 118.497131 0.534 121.039375 0.424 124.039398 0.53 126.054977 3.744 132.044449 34.516998 132.054169 0.612 133.028793 0.61 134.060104 13.674 135.055176 0.515 136.039413 35.758999 136.049316 0.411 136.052063 0.454 138.935623 0.442 150.055099 5.931 159.055511 1.76 160.039001 3.947 160.05098 9.639 177.06636 14.318 178.050339 9.626 END IONS BEGIN IONS TITLE=CCMSLIB00010144984 PEPMASS=177.066 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=MCE-DRUG NAME=NU1025 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cccc2O)c(=O)[nH]1 INCHI=InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) INCHIAUX=YJDAOHJWLUNFLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144984 SCANS=15260 42.034313 0.098 44.265095 0.152 44.267483 0.242 76.998749 0.233 79.021095 0.213 80.049408 0.091 86.003784 0.197 90.483551 0.11 91.480911 0.099 95.008713 0.689 95.509758 0.09 96.007072 0.112 97.995071 0.229 98.993156 0.143 99.488731 0.105 100.486305 0.103 107.000397 0.341 107.501717 0.157 107.997902 0.175 108.044624 0.12 108.493378 1.616 108.994659 0.31 109.491333 1.027 116.005203 15.565 116.01371 0.244 116.020142 0.178 116.024155 0.147 116.506393 4.75 117.003128 10.152 117.498741 3.322 117.999855 0.894 118.496674 2.085 118.996933 0.107 120.001549 0.131 120.999535 0.116 125.010529 6.555 125.511826 2.303 126.008461 4.923 126.509598 0.173 127.513252 1.259 128.014297 0.449 128.511353 0.76 129.007187 0.166 134.060028 0.619 136.039429 0.758 136.518906 0.096 137.516861 0.091 138.495041 0.157 138.996521 0.125 139.493271 0.257 146.007187 0.361 146.508316 0.359 147.00502 0.763 153.959366 0.897 160.03952 0.862 160.052444 0.1 173.527054 0.085 176.978134 0.094 177.019073 0.182 177.029663 0.653 177.037262 0.431 177.066208 100.0 177.095215 0.619 177.102478 0.728 177.113159 0.277 177.123444 0.164 178.050262 0.509 END IONS BEGIN IONS TITLE=CCMSLIB00010144985 PEPMASS=177.066 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=MCE-DRUG NAME=NU1025 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cccc2O)c(=O)[nH]1 INCHI=InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) INCHIAUX=YJDAOHJWLUNFLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144985 SCANS=15261 42.033772 45.958 42.035934 1.806 42.036854 1.309 43.01778 1.134 51.022846 0.726 53.038471 11.437 54.033722 6.763 56.964653 19.421 57.934654 3.743 60.481316 0.88 61.010609 0.517 62.98975 2.992 63.022774 6.506 63.997593 9.343 64.985382 0.562 65.038429 8.916 65.993355 2.152 67.992905 2.303 68.982582 0.854 68.990784 0.785 69.486389 5.98 70.484261 1.419 74.975197 2.254 76.998108 28.969999 77.003342 0.539 77.005852 0.549 77.038391 2.381 77.49955 2.96 77.987717 1.444 77.996017 7.584 78.033676 3.479 78.491653 14.801 79.021057 6.186 79.489563 3.439 80.024734 0.498 80.049294 100.0 80.054947 1.754 80.057716 1.772 80.060265 1.095 81.016975 1.026 81.033333 8.123 86.003403 89.221001 86.009201 1.826 86.012856 1.431 86.015388 0.874 86.504845 8.583 87.001312 21.332001 87.006325 0.511 87.496918 4.889 87.502678 0.88 88.494911 1.152 88.506088 0.75 90.033722 2.122 91.017708 28.455999 93.033325 1.08 95.008713 22.566999 95.048988 3.141 95.509895 1.961 96.006615 5.681 96.044235 1.251 97.511353 2.172 98.509323 0.62 99.488159 1.923 100.485893 1.1 104.049393 10.318 105.033417 5.23 106.028641 19.857 106.065025 1.033 106.516876 0.66 108.044304 43.948002 108.05201 0.543 108.493401 4.558 108.994247 0.772 109.491348 2.923 111.044022 3.043 117.020927 1.041 117.498665 0.475 118.028717 3.846 124.039337 0.53 126.054932 3.675 132.044449 34.516998 132.054169 0.571 134.060104 13.613 136.039398 35.758999 150.055069 5.925 159.055481 1.753 160.038971 3.947 160.050995 9.639 177.066345 14.318 178.050339 9.626 END IONS BEGIN IONS TITLE=CCMSLIB00010144986 PEPMASS=366.067 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=MCE-DRUG NAME=metolazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144986 SCANS=15262 44.013226 0.408 52.018314 0.227 53.002323 0.406 62.015144 0.54 62.963295 0.418 63.023014 1.901 63.985291 0.903 64.748764 0.26 65.03862 0.508 68.013199 0.268 72.984001 1.268 74.015259 0.367 75.023041 2.653 77.038704 0.25 78.033958 0.188 79.980171 1.824 80.049545 0.188 81.033638 0.33 87.022972 0.474 88.018211 0.18 88.030739 0.413 88.978989 0.156 89.038643 6.227 90.033951 2.312 91.017975 3.568 91.041801 1.488 91.054291 0.899 92.025879 0.154 93.057335 0.28 96.983971 0.385 98.999718 4.85 100.018272 0.17 103.017982 0.614 104.049622 3.321 105.057426 0.805 106.02877 0.159 108.044548 0.346 108.080696 1.435 108.984123 1.967 109.991943 4.651 110.999725 0.359 112.979057 0.165 114.010712 0.361 114.033936 1.012 114.994598 0.188 115.041725 2.086 116.049606 6.016 117.057449 2.247 118.028893 0.487 119.036728 0.765 120.044556 0.398 122.999702 6.282 123.031754 0.694 123.995132 0.345 124.007599 4.158 126.010612 0.28 128.002411 0.158 129.0103 0.273 131.060577 0.72 132.044586 1.911 132.068314 0.989 132.081314 0.452 133.052399 3.659 134.060196 1.114 134.096512 0.496 136.039505 0.178 136.97905 1.146 137.986877 5.02 138.01062 0.767 139.006012 0.308 140.02626 0.18 142.005661 0.155 142.0289 0.392 143.036896 0.194 144.044556 24.16 145.052383 0.324 147.055588 0.429 148.039505 0.354 149.715195 0.826 149.717865 0.494 150.010712 4.315 151.018539 27.754 152.002487 0.169 154.005524 1.475 159.055588 1.548 160.039444 0.7 160.063385 9.343 161.047409 1.933 166.005875 0.277 167.013641 0.783 168.021454 2.22 173.523666 0.514 173.525955 0.445 173.528519 0.418 178.005737 20.575001 178.017258 0.318 179.004333 0.442 179.01355 54.167999 179.020584 0.269 179.022736 0.351 180.021393 6.327 194.000702 2.449 195.032425 0.488 196.016342 3.971 211.003723 5.273 217.967804 0.172 223.018021 0.815 232.978775 0.946 258.930481 0.386 258.978058 0.712 258.981323 0.541 258.994232 100.0 259.007172 0.48 259.010223 0.672 259.014862 0.239 277.005096 10.333 348.057312 0.415 366.067963 4.574 END IONS BEGIN IONS TITLE=CCMSLIB00010144987 PEPMASS=366.067 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=MCE-DRUG NAME=metolazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144987 SCANS=15263 79.98011 0.705 98.999557 0.989 104.049667 1.481 108.080597 2.355 117.057495 1.256 120.04467 0.653 122.999855 1.019 123.031799 1.139 131.060577 0.65 132.044571 2.074 132.068192 0.857 132.081314 0.742 133.052444 2.474 134.096512 0.815 144.044678 4.106 147.05574 0.536 148.03949 0.581 150.010956 2.561 151.018616 23.896 154.005356 1.243 159.055618 1.413 160.039383 0.648 160.063446 8.992 161.04747 2.112 167.013718 1.023 168.021606 3.643 173.525665 0.73 173.528519 0.685 178.005936 21.4 179.013718 44.02 180.021606 7.772 194.000748 2.719 196.016388 5.28 211.003784 8.655 223.018402 0.864 232.978775 1.553 258.930481 0.633 258.994293 100.0 277.005127 16.961 348.057312 0.682 366.067963 7.508 END IONS BEGIN IONS TITLE=CCMSLIB00010144988 PEPMASS=366.067 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=MCE-DRUG NAME=metolazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144988 SCANS=15264 79.98011 1.601 98.999557 2.247 104.049667 3.365 117.057495 2.853 120.04467 1.482 122.999855 2.315 123.031799 2.587 131.060577 1.477 132.044571 4.71 132.068192 1.947 132.081314 1.685 133.052444 5.62 134.096512 1.851 144.044678 9.329 147.05574 1.219 148.03949 1.319 150.010956 5.818 151.018616 54.285 154.005356 2.824 159.055618 3.209 160.039383 1.473 160.063446 20.427 161.04747 4.797 167.013718 2.323 168.021606 8.276 173.525101 1.658 178.005951 48.612999 179.013702 100.0 180.021606 17.656 194.000748 6.176 196.016388 11.995 211.003784 19.660999 223.018402 1.963 258.994568 42.618 END IONS BEGIN IONS TITLE=CCMSLIB00010144989 PEPMASS=366.067 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=MCE-DRUG NAME=metolazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144989 SCANS=15265 108.080536 1.295 173.528519 0.685 178.005661 1.352 179.014343 1.392 232.978729 1.228 258.930481 0.633 258.994263 100.0 277.005188 5.987 348.05661 0.626 END IONS BEGIN IONS TITLE=CCMSLIB00010144990 PEPMASS=366.067 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=MCE-DRUG NAME=metolazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144990 SCANS=15266 108.080635 3.847 173.52626 1.152 232.978821 2.537 258.994263 100.0 277.005096 27.708 348.057983 1.113 366.067963 12.266 END IONS BEGIN IONS TITLE=CCMSLIB00010144991 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144991 SCANS=15267 44.013184 1.823 44.04953 1.13 50.015194 0.417 51.022987 6.172 53.038643 0.646 55.054337 1.21 56.0495 0.91 57.057362 0.516 58.065044 0.948 65.038635 0.299 68.049507 0.764 70.065025 3.317 74.015076 0.32 75.022949 9.007 76.018204 0.52 77.038597 8.784 78.033813 0.273 79.05426 0.357 83.060425 0.406 84.06813 0.527 84.080727 1.1 89.038612 1.032 90.046486 0.322 91.05426 4.3 92.049507 0.37 95.049179 9.359 96.044495 0.233 96.08107 0.395 97.076134 0.832 98.083733 0.662 98.096405 2.403 99.022949 0.284 100.018158 0.46 101.038635 5.258 102.033882 2.7 103.054276 1.066 104.049561 0.653 105.0448 1.25 105.069946 0.946 114.03389 0.202 115.054291 1.333 116.049583 1.201 117.057365 2.646 118.041389 0.581 118.06514 0.742 119.046753 0.188 119.04921 8.514 120.044449 2.567 120.080849 1.071 125.107567 0.574 126.033859 0.561 126.046394 0.202 127.041725 0.889 128.049545 19.587999 128.051773 0.178 128.062103 0.248 129.044815 7.959 129.057419 0.229 130.04007 2.765 130.065201 4.107 131.049149 1.08 131.060516 1.277 131.073074 0.33 132.04454 0.378 132.080887 3.236 133.052307 0.483 139.05426 0.361 140.049622 0.401 142.065353 0.939 143.060547 0.707 144.04451 0.294 144.080856 0.253 145.028488 0.72 145.064911 0.335 146.060165 2.987 147.091843 2.351 148.075729 0.671 149.703888 0.246 149.713577 0.458 149.715759 0.878 149.717911 0.309 149.721451 0.417 149.728027 0.308 152.061981 0.203 153.044861 3.035 154.0401 0.609 154.052765 0.345 154.065292 1.011 155.053131 0.554 155.060471 100.0 155.067993 0.685 155.072281 0.203 156.068359 0.541 156.081024 0.445 157.076141 1.272 158.060349 1.097 159.031601 0.227 159.068008 0.639 160.075912 4.611 164.049683 0.523 168.068451 1.191 168.081161 0.804 169.076294 3.706 170.09671 0.401 171.055618 0.407 172.039642 0.857 172.075974 0.693 173.51976 0.579 173.522949 0.736 173.525665 0.686 175.050583 0.417 175.086945 0.936 176.058411 0.887 178.050201 0.232 180.081635 0.577 181.076355 0.485 182.084229 1.152 185.071396 0.23 186.055283 0.527 187.050537 1.388 188.045746 0.588 188.058304 1.252 189.066315 1.104 193.075882 0.552 195.092102 4.827 197.03511 0.267 197.092056 0.531 197.096878 0.606 197.099274 0.419 197.107681 79.461998 197.118378 0.402 197.128815 0.409 200.062317 0.231 200.095093 1.287 201.057648 0.255 201.102829 0.933 203.081909 16.089001 203.118439 0.647 205.076904 0.195 209.107956 0.564 212.049835 0.176 214.061584 0.576 214.110596 0.475 215.082077 1.113 228.077225 1.506 229.098007 0.882 240.150269 2.407 242.084366 0.27 242.092697 0.663 243.100754 10.212 244.108429 0.486 246.12413 9.971 251.073547 0.235 255.091919 0.258 267.160126 0.399 397.203827 3.197 442.224548 16.41 442.229645 0.445 443.208466 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010144992 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144992 SCANS=15268 44.049515 1.65 55.054363 0.621 56.049442 1.328 58.065044 1.384 70.065025 4.842 84.06813 0.77 84.080727 1.606 96.08107 0.577 97.076134 1.214 98.083733 0.966 98.096405 3.507 115.05426 0.719 117.057312 2.009 118.065086 1.083 120.080833 1.124 125.107567 0.837 130.065155 5.995 131.049149 1.577 131.060501 1.31 132.080872 4.724 142.065613 0.699 143.060547 1.032 147.091888 3.432 148.07576 0.979 155.060501 100.0 157.076141 1.856 158.060455 1.601 159.067825 0.855 160.076019 6.73 168.081161 1.173 169.07637 4.581 172.075958 1.011 173.51976 0.845 173.522354 1.074 173.525238 1.002 175.050583 0.608 175.08699 1.367 180.082352 0.636 182.084259 1.045 187.050613 2.026 189.06636 1.612 193.075882 0.806 195.092102 7.046 197.092056 0.775 197.107834 50.203999 197.128815 0.598 200.095093 1.879 201.102936 1.363 203.082001 23.485001 203.118622 0.944 209.107956 0.823 214.110596 0.693 215.082153 1.624 229.098145 1.288 240.150269 3.513 243.101059 6.364 246.124313 7.567 267.160126 0.582 397.203827 4.667 442.224548 23.954 442.229645 0.649 443.208466 1.151 END IONS BEGIN IONS TITLE=CCMSLIB00010144993 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144993 SCANS=15269 44.049454 1.65 55.054363 0.621 56.049393 1.328 58.064915 1.384 70.064941 4.228 84.06813 0.77 84.080666 1.606 97.076088 1.214 98.083733 0.966 98.096268 2.523 115.05426 0.719 117.057312 2.009 118.065086 1.083 120.080833 1.124 125.107246 0.759 130.065125 5.995 131.049255 1.577 131.060501 1.31 132.08078 4.724 142.065613 0.699 143.060547 1.032 147.091858 3.432 148.075745 0.979 155.06044 100.0 157.076065 1.856 158.060272 1.601 159.067825 0.855 160.075943 6.73 168.081161 1.173 169.07634 4.581 172.07576 1.011 173.525238 1.002 175.050583 0.608 175.086716 1.243 180.082352 0.636 182.084259 1.045 187.050613 2.026 189.06636 1.612 193.075882 0.806 195.092026 7.046 197.107803 25.558001 200.095261 1.453 201.102737 1.363 203.081955 23.485001 209.107513 0.683 214.110168 0.693 215.082031 1.277 243.10112 4.936 246.124619 1.259 END IONS BEGIN IONS TITLE=CCMSLIB00010144994 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144994 SCANS=15270 173.521957 3.856 197.107315 11.227 246.123611 6.371 442.224548 100.0 443.208405 4.805 END IONS BEGIN IONS TITLE=CCMSLIB00010144995 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144995 SCANS=15271 44.049667 1.244 56.049545 1.232 58.065216 2.118 70.065102 9.644 84.080795 3.179 96.08107 1.148 97.076218 1.223 98.096504 6.986 125.107857 1.668 130.065247 4.686 131.04895 1.506 132.081116 3.76 147.09198 3.021 148.07579 1.179 155.060654 88.679001 157.076233 3.227 158.06076 1.868 160.076157 7.941 169.076431 3.13 172.076248 1.369 173.51976 1.682 173.522705 2.139 175.087234 2.722 195.092209 9.089 197.092056 1.543 197.10788 100.0 197.128815 1.191 200.094955 3.742 201.10321 2.055 203.082077 30.455 203.118622 1.881 209.108322 1.639 214.111115 1.103 215.08226 3.235 229.098145 2.565 240.150269 6.998 243.101013 12.676 246.124405 15.073 267.160126 1.159 397.203827 9.296 442.229645 1.293 443.208527 1.835 END IONS BEGIN IONS TITLE=CCMSLIB00010144996 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144996 SCANS=15272 44.049534 2.096 70.064896 3.668 98.096474 2.289 117.057434 2.322 130.065109 6.125 131.049423 2.491 132.080566 5.512 147.092026 3.57 155.060471 100.0 160.076111 5.832 169.076233 4.281 173.525238 3.687 195.092026 5.958 197.10788 27.309 203.082031 22.038 243.101532 5.796 END IONS BEGIN IONS TITLE=CCMSLIB00010144997 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144997 SCANS=15273 197.107773 11.708 246.123657 7.835 442.226196 100.0 443.208862 7.697 END IONS BEGIN IONS TITLE=CCMSLIB00010144998 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144998 SCANS=15274 70.064926 11.024 98.096428 4.233 130.064987 3.922 155.060486 85.363998 160.076218 9.662 173.522705 7.64 195.091904 9.484 197.107758 100.0 197.128815 4.253 200.095337 4.6 203.08197 28.117001 240.150116 7.339 243.100922 15.427 246.123993 13.833 397.204651 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00010144999 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010144999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010144999 SCANS=15275 42.033939 0.501 45.033581 4.535 53.038666 0.749 55.054329 0.364 56.049488 0.242 65.019844 0.225 65.038643 0.413 77.019707 0.411 79.054245 2.978 80.049492 0.446 81.069901 5.013 82.06514 0.304 95.049248 0.445 99.022934 0.545 108.04435 4.231 109.044769 0.237 115.054253 1.234 116.049461 1.063 125.038628 1.753 128.062149 0.77 129.070114 0.488 133.044876 4.921 134.040039 0.497 138.046448 0.927 139.054306 6.149 140.049591 2.943 140.062119 0.627 141.070023 3.609 142.077789 2.307 143.049301 0.46 144.037125 0.534 145.044861 0.618 145.064941 0.656 146.05275 1.004 147.060577 0.293 149.702728 0.322 149.708588 0.466 149.71254 0.54 149.715897 1.235 149.718613 0.872 149.721283 0.377 149.725357 0.408 149.731903 0.241 150.03508 3.194 151.035492 1.802 151.054291 0.281 152.03067 0.972 152.062149 0.767 153.057373 0.877 153.070023 1.257 154.065201 1.118 154.077972 0.578 155.060226 0.235 155.072952 1.362 155.085571 0.629 156.080902 0.429 157.044922 6.946 158.040207 3.84 158.052704 1.467 159.041733 0.97 159.060562 5.967 160.055878 0.225 163.054825 2.509 164.043365 0.784 164.049652 2.937 164.062195 1.1 165.051743 0.88 165.05748 0.613 165.070084 7.239 166.065292 6.093 166.077942 0.272 167.073166 4.531 168.037155 1.087 168.080978 6.229 169.065018 0.497 170.041367 0.328 170.052856 2.979 170.096725 0.535 171.048096 1.092 171.060699 4.114 172.055939 0.841 173.051239 0.599 173.076111 0.337 173.514648 0.476 173.520554 0.743 173.523941 1.602 173.526108 0.749 173.529495 0.692 173.531982 0.436 175.035553 0.248 177.05127 5.821 177.05751 0.314 178.046509 0.295 178.059265 0.264 178.06662 0.225 179.066986 0.237 180.081039 6.435 181.045029 0.514 181.088776 1.925 182.040466 0.301 182.09668 6.877 183.042206 0.921 183.048218 0.235 183.060867 2.123 183.0681 0.347 183.080414 0.228 183.104523 12.573 184.055939 14.421 184.075974 1.254 185.063751 10.147 185.076324 1.228 186.061707 0.336 186.066528 0.246 186.071564 33.303001 187.055603 0.536 187.079498 0.313 188.043442 1.992 188.049927 0.53 189.038712 0.637 189.051392 1.338 189.057556 0.413 190.046707 0.426 190.058716 0.246 190.065338 3.229 191.054337 2.335 191.066956 4.88 191.073135 3.435 192.081009 3.396 194.052902 0.378 194.060211 0.494 195.042023 0.283 195.04808 0.612 195.068115 2.696 196.049911 0.71 196.055969 1.158 196.07576 0.461 197.063736 2.154 198.022324 0.875 198.058304 0.612 198.071594 1.668 199.079376 3.218 200.087234 1.338 202.046494 0.624 202.066666 0.315 202.102753 0.316 203.054398 2.394 203.067017 0.498 204.062225 15.986 205.069855 1.843 205.082733 0.407 206.077896 6.578 209.057648 0.374 209.063782 0.444 209.083725 0.243 210.071747 0.63 210.09166 15.626 211.060699 0.45 211.073318 0.732 211.079605 1.357 212.050812 0.353 212.087387 8.929 215.067154 0.485 216.062347 2.206 217.07019 4.951 218.078049 0.314 222.052979 0.509 223.060715 0.276 223.073715 0.333 224.068726 2.692 225.076492 1.193 226.084 1.362 230.073212 0.509 230.078156 0.281 230.090958 0.255 230.097916 18.212999 231.085724 0.434 232.029816 0.447 232.05722 38.296001 232.093597 12.984 233.060837 0.296 236.068558 1.05 237.076294 1.51 238.084381 0.86 250.104263 2.498 252.063797 1.257 252.099762 10.774 258.07373 0.46 270.08493 1.154 270.093109 0.67 270.096558 0.416 270.110565 100.0 270.124146 0.564 270.12735 0.65 270.132385 0.232 270.144348 0.527 270.178619 0.587 296.089905 20.113001 449.117249 0.758 467.126038 6.271 END IONS BEGIN IONS TITLE=CCMSLIB00010145000 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145000 SCANS=15276 45.033573 0.703 79.054199 2.63 81.069809 3.319 108.04435 4.755 141.070404 0.445 142.077621 0.832 155.072662 0.416 159.060287 1.03 165.052856 0.493 165.070007 2.013 166.064972 0.669 167.073181 1.608 168.080872 1.971 171.060654 1.674 173.514648 0.535 173.52002 0.835 173.522369 0.827 173.524628 1.061 173.529495 0.778 173.531982 0.49 177.050949 0.561 180.081085 4.559 181.088531 1.173 182.096634 5.001 183.042923 0.416 183.061584 0.804 183.104553 9.67 184.055695 0.863 184.076019 0.593 185.063141 1.164 186.071579 11.094 189.051834 0.653 191.067047 2.686 192.081116 2.649 195.068161 0.855 198.022324 0.983 198.058304 0.687 199.079407 1.378 200.087128 0.959 204.062195 4.786 205.069473 1.064 206.077866 4.114 210.091644 7.025 212.087448 7.182 217.070236 2.522 224.069214 0.68 225.07663 0.938 226.083618 0.762 230.073212 0.572 230.097992 10.018 232.029816 0.503 232.057297 24.007999 232.093567 7.984 236.068542 0.685 237.076218 1.151 250.10437 2.807 252.064072 1.413 252.099884 6.165 258.07373 0.517 270.08493 1.297 270.110779 100.0 270.144348 0.592 270.178619 0.66 296.090088 21.745001 449.117249 0.852 467.126038 7.048 END IONS BEGIN IONS TITLE=CCMSLIB00010145001 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145001 SCANS=15277 45.033573 2.927 79.054199 10.956 81.069832 13.824 108.04435 19.806999 141.070404 1.852 142.077621 3.466 155.072662 1.735 159.060287 4.292 165.052856 2.054 165.070007 8.386 166.064972 2.787 167.073181 6.697 168.080872 8.209 171.060654 6.971 173.524628 4.419 173.529785 3.129 177.050949 2.338 180.08107 18.988001 181.088531 4.886 182.096634 20.83 183.042923 1.733 183.061584 3.351 183.104568 40.278999 184.055695 3.596 184.076019 2.469 185.063141 4.848 186.071579 46.209999 189.051834 2.718 191.067047 11.188 192.081116 11.034 195.068161 3.559 198.022324 4.095 198.058304 2.863 199.079407 5.74 200.087128 3.993 204.062195 19.936001 205.069473 4.431 206.077866 17.136 210.091675 29.263 212.087448 29.916 217.070236 10.504 224.069214 2.833 225.07663 3.908 226.083618 3.176 230.073212 2.385 230.097992 41.727001 232.029816 2.094 232.057297 100.0 232.093536 33.256001 236.068542 2.852 237.076218 4.795 250.104538 4.38 252.063919 5.885 252.099777 25.677999 258.07373 2.153 270.110535 18.08 296.089844 66.597 END IONS BEGIN IONS TITLE=CCMSLIB00010145002 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145002 SCANS=15278 81.069733 0.769 173.514648 0.535 173.529205 0.778 173.531982 0.49 180.081161 0.693 183.104462 1.431 198.022308 0.512 210.091614 4.986 230.098007 2.953 232.093826 1.016 250.10437 2.807 252.064468 0.527 252.100098 3.154 270.110657 100.0 270.144348 0.592 270.178619 0.66 296.090088 21.745001 449.117554 0.844 467.125488 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145003 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145003 SCANS=15279 173.52002 1.053 173.522369 1.042 210.091568 0.838 250.104141 0.94 270.08493 1.635 270.110931 100.0 296.090485 11.24 449.116974 1.074 467.126129 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010145004 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145004 SCANS=15280 45.033573 2.927 79.05423 10.956 81.069832 13.824 108.044388 19.806999 141.070404 1.852 142.077621 3.466 155.072662 1.735 159.060287 4.292 165.052856 2.054 165.069977 8.386 166.064972 2.787 167.073181 6.697 168.080872 8.209 171.060654 6.971 173.524628 4.419 177.050949 2.338 180.081039 18.988001 181.088531 4.886 182.096634 20.83 183.042923 1.733 183.061584 3.351 183.104553 40.278999 184.055695 3.596 184.076019 2.469 185.063141 4.848 186.071548 46.209999 189.051834 2.718 191.067001 11.188 192.081009 11.034 195.068161 3.559 198.022324 4.095 198.058304 2.863 199.079407 5.74 200.087128 3.993 204.06221 19.936001 205.069473 4.431 206.07782 17.136 210.091614 29.263 212.087387 29.916 217.070068 10.504 224.069214 2.833 225.07663 3.908 226.083618 3.176 230.073212 2.385 230.0979 41.727001 232.029816 2.094 232.057205 100.0 232.093521 33.256001 236.068542 2.852 237.076218 4.795 250.104538 4.38 252.063919 5.885 252.099609 25.677999 258.07373 2.153 270.110321 18.08 296.089722 66.597 END IONS BEGIN IONS TITLE=CCMSLIB00010145005 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145005 SCANS=15281 81.069733 0.769 173.514648 0.535 173.531982 0.49 180.081161 0.693 183.104462 1.431 198.022308 0.512 210.091644 4.986 230.097977 2.953 232.093826 1.016 250.10437 2.807 252.064468 0.527 252.100052 3.154 270.110687 100.0 270.178619 0.66 296.090118 21.745001 449.117554 0.844 467.125488 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145006 PEPMASS=467.125 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=MCE-DRUG NAME=Esaxerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145006 SCANS=15282 173.52002 1.053 210.091568 0.838 250.104141 0.94 270.08493 1.635 270.110992 100.0 296.090393 11.24 449.116974 1.074 467.126129 8.885 END IONS BEGIN IONS TITLE=CCMSLIB00010145007 PEPMASS=495.26 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=MCE-DRUG NAME=Retosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 INCHIAUX=PLVGDGRBPMVYPB-FDUHJNRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145007 SCANS=15283 41.038689 0.347 42.033981 0.16 45.35326 0.475 45.355812 0.589 56.049541 0.454 68.049469 19.657 68.053093 0.331 69.069885 1.822 82.065155 0.49 83.060364 0.783 84.044388 0.894 84.080765 10.853 86.096352 0.961 93.069893 0.47 94.065689 0.296 96.044395 29.034 96.049919 0.485 96.080803 0.975 108.08075 1.328 110.060135 0.417 110.096451 2.165 111.055351 11.448 114.055016 5.662 119.085533 0.418 120.080872 1.77 123.055389 3.817 124.075783 0.901 129.069992 5.667 137.107452 2.949 138.091431 2.242 139.08696 0.429 141.102432 0.387 144.080917 3.214 146.096542 0.41 149.709015 0.284 149.713394 0.229 149.716187 1.025 150.091858 0.409 151.123306 0.304 152.062134 0.18 162.091492 0.947 170.096878 0.325 173.518692 0.466 173.521698 0.281 173.523773 0.57 173.526443 0.222 173.528473 0.445 179.080826 0.591 179.108673 0.246 179.118149 100.0 180.080551 0.612 181.097504 1.296 181.133652 0.674 197.107971 0.556 198.091339 0.327 207.113159 8.853 209.092239 0.348 212.107193 0.346 214.1595 0.406 216.08252 0.484 236.13974 4.438 239.118332 15.195 270.149384 1.313 324.134399 0.466 352.202087 20.311001 380.197174 4.25 408.192444 28.766001 END IONS BEGIN IONS TITLE=CCMSLIB00010145008 PEPMASS=495.26 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=MCE-DRUG NAME=Retosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 INCHIAUX=PLVGDGRBPMVYPB-FDUHJNRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145008 SCANS=15284 45.35326 0.475 45.355812 0.589 56.049541 0.454 68.049461 19.657 68.053093 0.331 69.069893 1.822 82.065155 0.49 83.060318 0.783 84.044388 0.894 84.080765 10.853 86.096352 0.961 93.069893 0.47 94.065689 0.296 96.044395 29.034 96.049919 0.485 96.080795 0.975 108.080727 1.328 110.060135 0.417 110.096451 2.165 111.055344 11.448 114.055016 5.662 119.085533 0.418 120.080872 1.77 123.055397 3.817 124.07579 0.901 129.069992 5.667 137.107452 2.949 138.091431 2.242 139.08696 0.429 144.080917 3.214 146.096542 0.41 149.709015 0.284 150.091858 0.409 151.123306 0.304 162.091492 0.947 170.096878 0.325 173.518692 0.466 173.528473 0.445 179.080826 0.591 179.118149 100.0 180.080246 0.612 181.097504 1.296 181.133606 0.674 197.107971 0.556 198.091339 0.327 207.113251 2.168 209.092239 0.348 212.107147 0.33 214.159683 0.406 216.08252 0.484 236.139771 1.399 239.118378 15.195 270.149597 0.552 352.202301 10.566 380.197357 4.25 408.192505 28.766001 END IONS BEGIN IONS TITLE=CCMSLIB00010145009 PEPMASS=495.26 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=MCE-DRUG NAME=Retosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 INCHIAUX=PLVGDGRBPMVYPB-FDUHJNRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145009 SCANS=15285 56.049541 0.454 68.049461 19.657 68.053093 0.331 69.069893 1.822 82.065155 0.49 83.060318 0.783 84.044388 0.894 84.080765 10.853 86.096352 0.961 93.069893 0.47 94.065689 0.296 96.044395 29.034 96.049919 0.485 96.080795 0.975 108.080727 1.328 110.060135 0.417 110.096451 2.165 111.055359 11.448 114.055016 5.662 120.080872 1.77 123.055397 3.817 124.07579 0.901 129.069992 5.667 137.107452 2.949 138.091431 2.242 139.08696 0.429 144.080917 3.214 146.096542 0.41 150.091858 0.409 151.123306 0.304 162.091492 0.947 170.096878 0.325 173.528473 0.445 179.080826 0.591 179.118149 100.0 180.080246 0.612 181.097504 1.296 181.133606 0.674 197.107971 0.556 198.091339 0.327 207.113373 0.291 212.107147 0.33 214.159683 0.406 216.08252 0.484 236.139709 0.521 239.118347 15.195 END IONS BEGIN IONS TITLE=CCMSLIB00010145010 PEPMASS=495.26 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=MCE-DRUG NAME=Retosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 INCHIAUX=PLVGDGRBPMVYPB-FDUHJNRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145010 SCANS=15286 45.3531 1.652 45.355705 2.049 111.054871 2.348 173.518524 1.62 179.117783 3.514 207.112732 1.299 209.09166 1.003 236.138641 1.008 239.118469 1.014 352.202118 10.732 380.197418 5.643 408.192352 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145011 PEPMASS=495.26 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=MCE-DRUG NAME=Retosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 INCHIAUX=PLVGDGRBPMVYPB-FDUHJNRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145011 SCANS=15287 45.353432 2.19 45.355991 1.714 111.055382 11.799 119.085533 2.031 149.709015 1.379 173.518875 2.116 179.118317 24.212 207.113327 10.54 209.092712 1.69 236.140015 6.804 239.118668 9.384 270.149597 2.682 352.202362 51.374001 380.197327 20.662001 408.192749 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145012 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145012 SCANS=15288 41.038597 13.383 41.04068 0.439 42.033775 0.261 43.017857 4.376 43.019978 0.155 43.054253 8.006 43.05637 0.219 44.013092 0.195 44.97929 1.12 45.033596 0.119 45.987125 0.521 46.994934 2.205 48.002754 0.375 51.022972 0.198 53.0135 0.077 53.038555 5.423 53.041424 0.181 54.010101 0.06 55.017769 0.206 57.033501 0.224 57.069885 0.221 57.934753 23.459999 57.938019 0.319 58.932598 1.915 59.930103 3.548 61.010529 1.379 61.927708 0.29 62.018353 3.77 62.989761 9.336 62.993729 0.194 64.985626 0.373 65.038475 4.747 67.054123 14.678 67.057808 0.417 69.069756 0.44 70.064995 0.348 71.046112 0.158 71.049042 100.0 71.052658 1.915 71.056 1.437 71.058029 0.812 71.060684 0.392 71.063423 0.223 74.09623 0.138 74.927467 4.498 74.937485 0.56 75.935341 2.137 75.945335 0.59 76.932991 0.076 78.013222 10.372 78.018425 0.144 79.016701 0.209 79.021072 1.599 80.009033 0.429 84.080566 0.146 85.064674 0.313 85.943504 0.313 92.488838 0.199 92.938042 0.35 92.983078 0.184 92.989418 0.279 93.487396 0.531 93.493362 0.068 93.945923 0.18 93.991341 0.21 95.049072 2.492 97.991745 0.305 98.961288 4.942 99.512161 0.153 100.000725 0.224 100.009758 0.297 100.501328 0.317 100.504517 0.338 100.956757 0.549 100.999184 0.46 101.00515 0.578 101.50309 0.777 106.497734 0.668 106.996758 2.528 107.496353 0.275 108.016342 0.88 108.51693 1.946 109.014877 2.772 110.948601 0.164 112.075638 0.207 113.059616 41.5 113.067444 0.668 113.073975 0.433 113.078064 0.384 115.954041 2.273 115.96389 0.122 116.002167 0.112 116.962517 0.347 116.971848 13.02 116.976692 0.088 117.975197 0.074 118.504799 0.535 118.9673 2.443 126.967415 0.678 130.086227 3.178 130.158981 0.755 131.007355 0.271 131.504974 0.523 133.964661 1.525 133.974731 0.12 134.972397 0.711 139.98793 3.012 140.991882 0.143 149.716461 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010145013 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145013 SCANS=15289 41.03854 14.263 41.04068 0.468 42.033775 0.278 43.017796 4.663 43.019978 0.165 43.054176 6.362 43.05637 0.233 44.01305 0.208 44.979282 1.194 45.987125 0.556 46.994919 2.35 48.002754 0.4 53.038483 5.779 53.041424 0.193 55.017666 0.22 57.033466 0.238 57.069866 0.236 57.934666 11.372 57.938019 0.34 58.932522 1.326 59.930096 3.781 61.010521 1.469 61.92765 0.309 62.018333 4.018 62.989754 9.951 62.993729 0.206 64.985626 0.398 65.038422 5.06 67.054054 15.643 67.058205 0.444 69.06971 0.469 70.064957 0.371 71.048958 100.0 71.053345 2.041 71.056 1.532 71.058029 0.866 71.060684 0.418 71.063423 0.238 74.09623 0.147 74.927399 3.251 78.013222 11.055 78.018425 0.153 79.016701 0.223 79.021072 1.704 80.009033 0.457 84.080566 0.156 85.064499 0.235 92.488838 0.212 92.938049 0.373 92.983078 0.196 92.989418 0.297 93.487396 0.566 93.991341 0.223 95.048965 2.561 97.991745 0.325 98.961235 1.829 99.512161 0.163 100.000725 0.238 100.009758 0.316 100.501411 0.337 100.504456 0.36 100.956757 0.585 100.999184 0.49 101.005173 0.616 101.503006 0.828 106.497734 0.712 106.996758 2.694 107.496353 0.293 108.016342 0.938 108.516937 2.074 109.014862 2.954 110.948601 0.175 112.075638 0.221 113.059601 44.23 113.067444 0.712 113.073975 0.462 113.078064 0.41 115.954041 2.423 115.963722 0.122 116.002167 0.119 116.963158 0.322 116.971817 7.843 118.504799 0.57 118.9673 2.604 126.967247 0.2 130.086227 3.387 130.158981 0.805 131.007355 0.289 131.504974 0.557 133.964661 1.625 133.974731 0.128 134.972397 0.758 139.987961 3.21 140.991882 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010145014 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145014 SCANS=15290 41.038536 60.085999 41.04068 1.971 41.041599 1.254 42.033779 1.168 43.017792 19.645 43.019978 0.695 43.05418 26.801001 43.05637 0.981 44.01305 0.875 44.979282 5.029 45.987137 2.341 46.994919 9.901 48.00275 1.609 53.038483 24.346001 53.041424 0.811 55.017666 0.925 57.033466 1.004 57.934662 47.908001 57.938019 1.43 57.939632 0.879 58.932522 5.587 59.93008 15.93 61.010513 3.965 61.92765 1.301 62.018337 4.802 62.98975 41.918999 62.993729 0.869 64.985558 1.676 65.038422 21.315001 67.054047 65.901001 67.058212 1.871 67.060188 1.046 71.048965 100.0 71.053398 2.531 71.055969 1.539 71.057999 1.115 74.927376 13.696 78.01329 4.872 92.488838 0.892 92.938049 1.57 92.983078 0.825 92.989418 1.252 93.487396 2.386 93.991341 0.941 95.049065 0.754 98.961227 1.296 100.000725 1.005 100.501411 1.422 100.999184 2.063 101.502892 0.927 110.948601 0.735 115.954025 0.801 116.971764 4.589 118.967178 1.51 END IONS BEGIN IONS TITLE=CCMSLIB00010145015 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145015 SCANS=15291 41.038578 0.706 42.033775 0.342 43.017799 2.628 43.054173 1.027 45.987221 0.203 46.994865 0.337 48.0028 0.428 57.070011 0.218 57.934654 0.554 59.930298 0.193 61.010536 1.445 62.018326 3.421 62.989765 3.61 64.985687 0.198 67.054062 6.319 69.069618 0.534 70.064964 0.407 71.048958 100.0 71.053337 2.21 71.055984 1.546 71.058029 1.067 71.060646 0.361 71.063423 0.293 78.013214 13.627 78.018356 0.189 79.016701 0.275 79.021065 2.101 80.009048 0.564 84.080559 0.147 85.064499 0.279 95.048981 2.867 97.991631 0.4 98.96125 1.785 100.009727 0.39 100.956787 0.498 101.005196 0.269 101.502914 0.459 106.497734 0.878 106.996773 3.321 107.496353 0.361 108.01635 1.156 108.517014 2.556 109.014877 3.114 112.075638 0.272 113.059601 54.521999 113.067505 0.877 113.073975 0.569 113.078064 0.505 115.954056 2.121 115.963722 0.15 116.002167 0.147 116.962624 0.396 116.971825 7.986 118.504799 0.703 118.967331 2.3 126.967476 0.246 130.086227 4.175 130.158905 0.992 131.007355 0.356 131.504974 0.687 133.964645 1.348 133.974731 0.157 134.972443 0.934 139.98793 3.957 140.991882 0.187 END IONS BEGIN IONS TITLE=CCMSLIB00010145016 PEPMASS=130.086 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=MCE-DRUG NAME=vigabatrin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(N)CCC(=O)O INCHI=InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) INCHIAUX=PJDFLNIOAUIZSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145016 SCANS=15292 41.038551 0.959 43.017796 2.654 43.054173 1.219 45.987049 0.304 46.994942 0.52 48.002724 0.4 53.038502 0.282 57.069759 0.236 57.934704 1.303 59.930145 0.408 61.010513 1.469 62.018341 4.018 62.989758 5.063 64.985733 0.157 65.038391 0.186 67.054062 8.06 67.058182 0.173 69.069794 0.469 70.064957 0.371 71.04895 100.0 71.053329 2.041 71.056023 1.532 71.057991 1.02 71.060715 0.418 74.09623 0.147 74.927605 0.294 78.013214 10.337 78.018501 0.149 79.016701 0.186 79.02108 0.856 80.00901 0.441 84.080574 0.156 85.064499 0.235 95.04895 2.561 97.991982 0.164 98.96122 1.829 99.512161 0.163 100.009804 0.243 100.504456 0.36 100.956734 0.585 101.005165 0.616 101.503075 0.828 106.996727 1.428 108.016335 0.74 108.516846 1.65 109.014854 2.954 113.059601 21.638 113.067314 0.333 115.954025 2.423 116.963791 0.27 116.971825 7.843 118.967293 2.604 126.96701 0.189 130.086258 1.001 130.159088 0.527 133.964661 1.625 134.972321 0.36 139.987991 1.996 END IONS BEGIN IONS TITLE=CCMSLIB00010145017 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145017 SCANS=15293 41.038521 0.317 42.033791 5.786 43.01778 2.049 43.041615 0.359 44.049431 2.084 46.065067 0.892 46.994926 0.39 53.038464 0.81 55.054115 1.966 56.0494 1.818 57.033337 0.381 57.057198 0.302 58.061226 0.259 58.06498 38.291 58.068398 0.853 58.071716 0.405 58.073902 0.231 59.048985 0.415 61.92767 0.491 62.01833 0.354 62.989815 0.309 68.049355 0.369 69.057198 0.184 70.064941 1.1 70.941605 0.239 71.048981 0.509 71.072754 0.46 72.080582 1.967 74.059921 0.341 79.020958 0.419 81.033287 0.173 82.064995 0.33 83.072853 0.086 84.044395 0.092 84.080589 16.329 84.086151 0.281 84.089371 0.214 98.096329 1.413 99.043953 0.31 102.054871 2.165 115.981171 0.394 120.964645 0.32 122.993835 0.195 123.493011 0.677 128.07048 0.177 144.066727 0.373 144.101868 100.0 144.112167 1.365 144.122574 0.646 144.128693 0.768 144.136353 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010145018 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145018 SCANS=15294 41.038521 0.317 42.033779 5.786 43.017776 2.049 43.041615 0.359 44.049423 2.084 46.065044 0.892 46.994926 0.39 53.038464 0.81 55.054108 1.966 56.049362 1.818 57.033337 0.381 57.057198 0.302 58.061226 0.259 58.06498 38.291 58.068398 0.853 58.071716 0.405 58.073902 0.231 59.048985 0.415 61.92767 0.491 62.01833 0.354 62.989815 0.309 68.049232 0.312 69.057198 0.184 70.064934 1.1 70.941605 0.239 71.048981 0.509 71.072754 0.46 72.080582 1.967 74.059837 0.341 79.020958 0.419 81.033287 0.173 82.064941 0.33 84.080589 16.329 84.086151 0.281 84.089371 0.214 98.096275 0.704 99.043953 0.31 102.054787 1.673 115.981171 0.394 120.964645 0.32 122.993835 0.195 123.493011 0.677 144.066727 0.373 144.101868 100.0 144.112167 1.365 144.122574 0.646 144.128693 0.768 144.136353 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010145019 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145019 SCANS=15295 41.038521 0.828 42.033779 15.11 43.017776 5.352 43.041615 0.939 44.049423 5.443 46.065044 2.33 46.994926 1.018 53.038464 2.116 55.054108 5.135 56.049362 4.749 57.033337 0.994 57.057198 0.79 58.061226 0.678 58.06498 100.0 58.068398 2.228 58.071716 1.058 58.073902 0.602 59.048985 1.084 61.92767 1.283 62.018303 0.875 62.989815 0.806 68.049232 0.814 69.057198 0.48 70.064934 2.871 70.941605 0.625 71.048981 1.329 71.072754 1.202 72.080582 5.136 74.059837 0.891 81.033287 0.451 82.064941 0.861 84.080582 42.645 84.086151 0.735 84.089371 0.56 98.096275 1.839 99.043953 0.81 102.054787 4.37 144.101913 12.623 END IONS BEGIN IONS TITLE=CCMSLIB00010145020 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145020 SCANS=15296 58.065014 1.657 62.018353 0.354 79.020958 0.419 84.08065 1.486 102.054802 0.203 115.981171 0.394 120.964645 0.32 122.993835 0.195 123.493011 0.677 144.066727 0.373 144.101852 100.0 144.112167 1.365 144.122574 0.646 144.128693 0.768 144.136353 0.346 END IONS BEGIN IONS TITLE=CCMSLIB00010145021 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145021 SCANS=15297 41.038498 0.722 42.033764 14.452 43.017754 4.685 43.041637 0.802 44.0494 4.986 46.065014 2.192 53.03841 1.812 55.05407 5.638 56.049347 4.165 57.033314 0.625 57.057163 0.66 58.064953 100.0 58.068409 2.644 58.07008 2.097 58.071712 1.096 59.048946 1.231 68.049171 0.566 69.057198 0.57 70.064903 2.948 71.048935 1.242 71.072723 1.427 72.080536 5.362 74.059784 0.984 82.064919 0.86 84.080536 44.837002 84.086212 0.845 84.08934 0.634 98.09623 2.032 99.0439 0.962 102.054741 4.757 144.101837 12.156 END IONS BEGIN IONS TITLE=CCMSLIB00010145022 PEPMASS=144.102 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=MCE-DRUG NAME=stachydrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)CCC[C@H]1C(=O)[O-] INCHI=InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 INCHIAUX=CMUNUTVVOOHQPW-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145022 SCANS=15298 58.065006 1.716 84.080643 1.539 102.054733 0.21 144.101852 100.0 144.122574 0.666 144.128723 0.663 144.136368 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010145029 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145029 SCANS=15305 40.528843 0.22 41.038544 0.891 42.033909 0.466 43.017792 34.832001 43.019955 1.127 43.022141 0.395 43.041718 0.218 44.049408 4.92 45.057232 1.805 48.990677 0.303 56.0495 0.157 57.03339 9.508 58.065102 30.981001 58.068069 0.289 59.072906 12.715 59.076546 0.239 60.080601 29.966999 60.084076 0.71 60.08688 0.361 61.028267 0.824 65.993286 1.066 66.996788 0.296 79.020905 0.308 80.024521 0.23 81.016754 1.996 82.020149 1.728 85.028236 24.898001 85.033768 0.283 85.03746 0.445 102.083588 0.22 102.091248 32.549999 102.093903 0.411 103.038803 29.195 103.045845 0.251 103.054619 0.284 162.080765 0.669 162.087204 0.57 162.112549 100.0 162.138123 0.511 162.144348 0.797 162.153427 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010145030 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145030 SCANS=15306 40.528843 0.22 41.038517 0.891 43.017761 34.832001 43.019955 1.127 43.022141 0.395 44.049408 4.92 45.057232 1.805 48.990677 0.303 57.03334 9.508 58.06498 9.508 58.068436 0.289 59.072784 6.35 59.076546 0.239 60.080601 29.966999 60.084076 0.71 60.08688 0.361 61.028236 0.824 65.993286 1.066 66.996788 0.296 79.020905 0.308 80.024521 0.23 81.016754 1.996 82.020149 1.728 85.028183 24.898001 85.033768 0.283 85.03746 0.445 102.083588 0.22 102.091156 15.419 103.038773 29.195 103.045845 0.251 103.054619 0.284 162.080765 0.669 162.087204 0.57 162.112549 100.0 162.138123 0.511 162.144348 0.797 162.153427 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010145031 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145031 SCANS=15307 43.017723 27.378 57.033306 6.879 60.080566 88.594002 65.99324 3.138 79.020752 3.003 81.016731 15.993 82.020126 13.99 85.028145 47.056999 102.09111 33.124001 103.038742 100.0 162.112595 79.825996 END IONS BEGIN IONS TITLE=CCMSLIB00010145032 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145032 SCANS=15308 41.038544 2.558 43.017776 100.0 43.019947 3.235 43.022083 1.134 44.049416 14.125 45.057236 5.183 48.990677 0.869 57.033352 25.636 58.06498 27.298 58.068436 0.829 59.072792 18.23 59.076546 0.687 60.080627 56.421001 60.084057 1.152 60.086128 1.035 61.028259 2.365 65.993301 3.06 66.996788 0.849 81.016762 1.619 82.020218 1.932 85.028206 28.781 102.083588 0.63 102.091164 21.464001 103.038788 8.49 END IONS BEGIN IONS TITLE=CCMSLIB00010145033 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145033 SCANS=15309 40.528843 0.22 43.017742 2.29 44.049583 0.257 57.03336 0.391 60.080582 26.573 60.084076 0.703 60.087807 0.292 79.02108 0.279 80.024521 0.23 81.016762 1.996 82.020164 1.728 85.028152 5.696 102.091141 7.14 103.03875 29.195 103.045845 0.251 103.054619 0.284 162.080765 0.669 162.087204 0.57 162.112549 100.0 162.138123 0.511 162.144348 0.797 162.153427 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010145034 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145034 SCANS=15310 41.038479 2.275 43.01775 94.112 43.019966 3.437 43.020981 2.794 43.022217 0.954 44.049374 6.969 45.05722 2.927 57.033333 31.726999 58.064968 9.926 59.072773 10.825 60.080605 100.0 60.084084 2.37 60.086048 2.186 61.028206 2.051 65.993271 1.076 81.016769 1.875 82.020096 1.284 85.028191 83.084999 85.033768 0.945 85.03746 1.486 102.091171 51.452 103.038803 64.154999 162.11264 10.844 END IONS BEGIN IONS TITLE=CCMSLIB00010145035 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145035 SCANS=15311 41.038544 2.558 43.017776 100.0 43.019947 3.235 43.021011 2.193 43.022083 1.134 44.049416 14.125 45.057232 5.183 57.033356 25.636 58.06498 27.298 58.068436 0.829 59.072796 18.23 59.076546 0.687 60.080631 56.421001 60.084057 1.152 60.086128 1.035 61.028259 2.365 65.993301 1.254 66.996956 0.646 82.02021 0.802 85.028206 28.781 102.083588 0.63 102.091179 21.464001 103.038811 8.49 END IONS BEGIN IONS TITLE=CCMSLIB00010145036 PEPMASS=162.112 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=MCE-DRUG NAME=L-carnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)C[C@H](O)CC(=O)[O-] INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145036 SCANS=15312 40.528843 0.22 43.017746 2.29 44.049583 0.257 57.03336 0.391 60.080585 26.573 60.084076 0.703 60.086029 0.487 60.087807 0.292 81.016716 0.59 82.020241 0.614 85.02816 5.696 102.091141 7.14 103.03875 29.195 103.045845 0.251 103.054619 0.284 162.080765 0.669 162.087204 0.57 162.112534 100.0 162.138123 0.511 162.144348 0.797 162.153427 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010145037 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=MCE-DRUG NAME=105827-78-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)cc1 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=3 SPECTRUMID=CCMSLIB00010145037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145037 SCANS=15313 42.033882 0.794 43.029148 0.781 44.036957 0.345 44.049534 6.5 48.984005 0.763 51.022976 0.468 53.038612 0.512 56.049469 1.866 57.044617 0.636 61.01049 0.624 62.018333 0.899 63.022923 0.553 65.038551 3.552 66.033813 0.464 66.046387 0.85 67.041618 0.468 69.044693 2.104 70.028709 1.011 71.060356 0.363 77.025955 0.719 77.038513 0.547 78.033791 1.673 79.021042 1.189 79.041573 0.538 79.054153 0.553 80.049408 4.053 84.055481 9.742 90.033745 1.328 91.041611 0.554 92.036819 1.162 92.049423 2.181 93.044693 1.304 93.057274 2.852 95.049149 0.525 95.060318 0.774 95.898521 0.567 96.044327 0.983 96.05555 0.578 97.063393 0.472 98.99958 0.949 99.055206 5.174 103.028976 0.368 104.036835 1.332 104.049438 1.312 105.04467 7.583 106.052498 1.21 106.06501 1.45 107.060303 1.978 108.068138 1.265 109.052177 0.37 109.0634 1.764 110.059998 0.365 113.002556 0.632 114.010452 1.725 117.04467 0.596 117.057228 0.685 118.039894 0.535 118.05249 3.104 119.047768 1.002 119.060303 1.376 120.055573 4.749 121.039665 0.592 122.071114 0.462 123.055267 0.592 125.997948 0.352 126.010406 6.362 127.018204 1.359 128.026062 19.483999 130.039963 0.93 131.047806 0.735 131.060349 2.278 132.055634 1.688 132.068176 1.762 133.063385 5.304 133.076019 1.966 134.071198 3.348 135.055145 0.336 135.078949 0.338 138.010468 0.361 139.005692 1.553 140.026108 0.684 141.021378 3.572 144.021042 1.114 145.050858 0.803 146.058685 1.232 146.071228 4.78 147.066483 9.129 147.079086 0.715 148.07431 0.587 148.086899 1.964 149.703033 0.455 149.710571 0.691 149.715149 1.382 149.717712 1.149 149.725327 0.624 149.733536 0.352 150.066223 0.339 151.01857 0.363 153.008804 1.757 157.063416 1.802 158.071259 3.798 159.066559 0.347 159.079086 7.24 163.061539 0.365 165.021347 0.496 166.016693 6.006 167.037216 3.148 173.082291 9.185 173.522552 0.559 173.523941 0.76 174.090118 11.92 175.088776 0.694 175.093307 0.379 175.097916 90.414001 175.10672 0.493 176.08168 0.417 180.019806 7.606 180.032349 0.642 181.027695 1.832 187.530594 1.137 191.092773 2.091 193.027679 1.18 193.040253 0.436 207.043335 1.472 208.051163 4.039 209.052948 0.444 209.059021 100.0 209.070709 0.573 209.081909 0.701 210.066956 10.316 212.05864 23.539 256.059906 10.534 END IONS BEGIN IONS TITLE=CCMSLIB00010145038 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=MCE-DRUG NAME=105827-78-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)cc1 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=3 SPECTRUMID=CCMSLIB00010145038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145038 SCANS=15314 44.049385 2.878 56.049404 5.874 57.044617 2.003 61.01049 1.965 62.018276 2.83 79.021042 3.743 84.055458 30.665001 90.033623 2.265 99.055145 4.249 105.044479 2.202 106.064842 3.596 107.06031 2.465 119.06012 2.793 120.055725 2.256 126.010338 10.444 128.026108 16.216 131.060455 2.659 132.055832 2.07 133.063324 4.832 133.076157 2.785 134.071091 4.849 141.021393 4.243 146.058701 2.204 146.071152 8.986 147.066406 12.281 148.087189 4.09 158.071335 4.834 159.079071 7.842 167.037567 3.649 173.082275 12.398 173.522675 2.134 174.090134 12.247 175.098022 98.108002 181.027893 2.196 187.530594 3.58 208.050674 1.991 209.059204 100.0 209.081909 2.206 210.066986 32.472 212.058762 28.063999 256.059906 33.158001 END IONS BEGIN IONS TITLE=CCMSLIB00010145039 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=MCE-DRUG NAME=105827-78-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)cc1 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=3 SPECTRUMID=CCMSLIB00010145039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145039 SCANS=15315 44.049385 5.045 56.049328 9.446 57.044617 3.511 61.01049 3.444 62.018276 4.961 79.02095 6.561 84.055359 34.514 90.033623 3.97 99.055084 4.027 105.044479 3.86 106.064842 6.304 107.06031 4.322 119.06012 4.897 120.055725 3.955 126.010315 18.308001 128.026108 14.125 131.060455 4.661 132.055832 3.628 133.063324 8.471 133.076157 4.882 134.071091 8.5 141.021393 7.438 146.058701 3.863 146.071152 15.752 147.066406 21.528 148.087189 7.169 158.071335 8.473 159.079071 13.748 167.037567 6.397 173.082275 21.733999 173.522675 3.741 174.090027 19.584 175.097992 100.0 181.027893 3.85 208.050674 3.491 209.059204 99.714996 209.081909 3.867 END IONS BEGIN IONS TITLE=CCMSLIB00010145040 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=MCE-DRUG NAME=105827-78-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)cc1 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=3 SPECTRUMID=CCMSLIB00010145040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145040 SCANS=15316 56.049423 4.939 79.021049 2.958 84.05545 27.201 128.026093 11.02 174.090271 13.417 175.098022 90.058998 187.530716 3.922 209.059189 100.0 210.067017 35.576 212.058731 30.747 256.059937 36.327999 END IONS BEGIN IONS TITLE=CCMSLIB00010145041 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=MCE-DRUG NAME=105827-78-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)cc1 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=3 SPECTRUMID=CCMSLIB00010145041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145041 SCANS=15317 56.049465 5.874 79.021172 2.669 84.055527 30.665001 99.055176 4.249 126.010399 3.567 128.026108 16.216 174.090073 11.44 175.098022 98.108002 187.530457 3.006 209.059204 100.0 210.066925 18.825001 212.058807 21.698999 256.059814 8.959 END IONS BEGIN IONS TITLE=CCMSLIB00010145042 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145042 SCANS=15318 41.038635 19.322001 43.054279 19.796 50.015144 1.051 51.022961 35.390999 53.013439 0.268 53.038609 1.909 56.049423 1.052 58.065128 0.508 60.080746 27.563999 77.038528 27.952999 84.044266 56.360001 84.046585 1.213 84.049774 0.404 84.052971 0.279 95.049088 28.232 95.051842 0.429 102.119156 0.128 102.12365 0.406 102.127602 100.0 102.131653 1.008 102.13456 0.911 102.139816 0.988 102.14312 0.65 105.029152 0.171 105.033386 69.759003 105.036736 0.964 105.038734 0.269 105.042351 1.011 105.044838 4.773 105.050293 0.572 122.060043 0.323 149.714828 0.661 149.717285 0.508 160.075638 0.372 173.520889 0.338 173.524445 0.39 173.527344 0.405 173.532394 0.28 188.070633 0.364 206.081375 16.507999 234.076538 26.162001 END IONS BEGIN IONS TITLE=CCMSLIB00010145043 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145043 SCANS=15319 41.038513 0.887 43.054153 0.831 56.049358 1.332 60.080605 6.587 77.038391 1.098 84.044151 26.57 84.049774 0.512 84.052971 0.353 95.048889 5.926 102.12748 100.0 102.134491 1.153 102.139816 1.251 102.14312 0.824 105.033295 88.348999 105.042351 1.281 105.04612 1.646 105.050293 0.725 122.060097 0.408 173.520172 0.428 173.527573 0.513 173.532394 0.355 206.081451 20.907 234.076553 33.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010145044 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145044 SCANS=15320 41.038513 1.004 43.054153 0.94 56.049358 1.508 60.080608 7.455 77.038391 1.243 84.044151 21.023001 84.049828 0.419 95.048889 6.708 102.127495 37.243999 102.134445 0.371 105.033272 100.0 105.042351 1.45 105.04612 1.863 105.050293 0.82 122.060097 0.462 END IONS BEGIN IONS TITLE=CCMSLIB00010145045 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145045 SCANS=15321 60.080578 0.745 84.044151 12.159 102.127472 100.0 102.134544 1.153 102.139816 1.251 102.14312 0.824 105.033638 2.319 173.520172 0.428 206.081451 14.927 234.076538 33.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010145046 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145046 SCANS=15322 60.080601 1.167 84.044151 29.235001 84.049736 0.563 84.052971 0.389 102.127495 100.0 102.134438 1.093 102.139824 1.209 102.14312 0.895 105.033386 7.115 173.527573 0.565 173.532394 0.391 206.081451 23.004999 234.076569 22.427999 END IONS BEGIN IONS TITLE=CCMSLIB00010145047 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145047 SCANS=15323 41.038513 1.004 43.054153 0.94 56.049358 1.508 60.080612 7.455 77.038391 1.243 84.044136 21.023001 84.049828 0.419 95.048874 6.708 102.12748 37.243999 102.134445 0.371 105.033264 100.0 105.042351 1.45 105.04612 1.863 105.050293 0.82 122.060097 0.462 END IONS BEGIN IONS TITLE=CCMSLIB00010145048 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145048 SCANS=15324 60.080578 0.745 84.044174 12.159 102.127495 100.0 102.134544 1.153 102.139816 1.251 102.14312 0.824 105.033638 2.319 173.520172 0.428 206.081497 14.927 234.076569 33.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010145049 PEPMASS=335.197 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=MCE-DRUG NAME=proglumide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145049 SCANS=15325 60.080601 1.167 84.044151 29.235001 84.049736 0.563 84.052971 0.389 102.127487 100.0 102.134438 1.093 102.139824 1.209 102.14312 0.895 105.033394 7.115 173.532394 0.391 206.081436 23.004999 234.076553 22.427999 END IONS BEGIN IONS TITLE=CCMSLIB00010145050 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145050 SCANS=15326 41.026058 0.528 41.038628 5.719 42.033886 52.951 43.04171 0.406 43.054279 0.198 44.049507 3.202 52.0182 0.487 53.02602 0.105 53.038597 0.58 54.033836 37.785 55.01786 0.151 55.04166 10.454 55.054214 1.906 55.934231 0.43 56.049465 25.957001 57.057339 0.241 59.060062 0.381 65.038483 0.962 66.033775 1.106 67.041588 10.613 68.036842 0.477 68.049416 35.924999 68.052155 0.332 69.044685 2.609 69.057274 0.426 70.065079 4.644 78.033783 0.287 80.036827 0.201 80.0494 1.365 81.04467 19.023001 81.046852 0.29 81.057106 0.867 82.05249 5.401 82.065048 4.902 83.060265 30.362 83.062752 0.557 83.066315 0.233 85.075737 0.897 92.036858 0.143 93.04464 1.347 93.057083 0.603 94.052505 0.835 95.056778 0.231 95.06031 77.700996 95.06311 1.075 95.066711 0.792 95.071159 0.539 95.074249 0.393 96.04438 0.206 96.068115 91.473 96.071007 1.208 96.074562 1.143 96.079048 0.734 96.082336 0.607 97.075958 54.655998 97.078819 0.7 105.995674 0.294 107.060303 1.76 108.05558 0.142 109.063393 4.136 109.069054 0.182 109.071594 0.583 109.073845 0.107 109.075943 100.0 109.078987 0.882 109.082825 0.629 109.089432 0.529 109.093163 0.385 111.055069 0.396 112.039276 0.39 123.055298 0.222 124.006317 0.123 124.073975 0.112 124.081444 0.481 124.08683 75.210999 124.091499 0.728 124.095169 0.576 124.107864 0.317 125.060806 0.226 125.070862 21.882 125.073074 0.139 125.076408 0.179 126.10247 48.212002 126.104607 0.464 126.108002 0.411 126.111496 0.276 135.055222 0.347 153.065735 2.217 170.05864 0.382 170.092514 52.922001 END IONS BEGIN IONS TITLE=CCMSLIB00010145051 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145051 SCANS=15327 41.038513 2.276 42.033772 6.903 44.049381 1.032 54.033688 5.481 55.0415 4.425 55.054085 0.978 55.934177 0.719 56.049328 14.76 59.060062 0.638 65.038254 0.581 66.033623 0.754 67.041428 4.285 68.049248 20.153 68.053497 0.426 70.064888 1.416 80.049309 1.625 81.044502 13.995 81.056694 0.617 82.052361 1.468 82.064865 2.002 83.060104 21.707001 83.066315 0.39 85.075737 1.502 93.044373 0.801 93.057083 1.008 95.060165 70.282997 95.066757 1.325 95.071159 0.902 95.074249 0.658 96.067947 100.0 96.074707 1.913 96.079048 1.228 96.082336 1.015 97.075768 22.91 107.060188 1.791 109.063217 0.879 109.075806 67.280998 109.083603 1.052 109.089432 0.885 109.093163 0.645 111.055069 0.663 112.039276 0.653 124.086754 56.136002 124.095741 0.963 124.107864 0.531 125.060806 0.378 125.070755 7.436 126.102402 29.444 126.111496 0.462 135.055222 0.58 153.065735 3.71 170.05864 0.638 170.092514 88.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010145052 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145052 SCANS=15328 41.038506 2.984 42.03376 9.049 44.049381 1.352 54.033688 7.184 55.0415 5.801 55.054085 1.283 55.934177 0.942 56.049332 19.347 65.038254 0.762 66.033623 0.989 67.041435 5.618 68.049263 26.417 68.053497 0.558 70.064888 1.857 80.049309 2.13 81.044502 18.344999 81.056694 0.809 82.052361 1.924 82.064857 2.624 83.060135 28.454 93.044373 1.05 93.057083 1.322 95.060165 92.128998 95.066757 1.736 95.071159 1.183 95.074249 0.862 96.067986 100.0 96.074661 1.878 96.079193 1.341 96.082214 0.861 97.075806 15.814 107.060188 2.347 109.063217 1.153 109.075844 11.419 124.086792 7.121 125.070763 2.266 END IONS BEGIN IONS TITLE=CCMSLIB00010145053 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145053 SCANS=15329 41.03857 0.415 42.033947 0.378 56.049278 1.751 59.060059 0.638 67.041359 0.43 68.049194 5.831 81.044495 0.822 82.064888 1.432 83.060074 14.195 83.066315 0.39 85.075722 1.502 95.060127 5.463 96.067917 100.0 96.07476 1.913 96.078888 1.228 96.082413 1.015 97.075737 22.91 109.075798 67.280998 109.08358 1.052 109.089432 0.885 109.093163 0.645 111.055069 0.663 124.086746 52.548 124.095741 0.963 125.060806 0.378 125.07074 7.436 126.102402 13.158 135.055222 0.58 153.065811 3.576 170.09256 18.723 END IONS BEGIN IONS TITLE=CCMSLIB00010145054 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145054 SCANS=15330 56.049301 0.51 59.06007 0.63 68.049248 2.287 83.060089 5.315 85.075752 1.581 95.060425 1.143 96.067947 50.945999 96.074684 0.917 96.079132 0.71 97.075775 16.504999 109.075813 66.460999 109.083626 1.113 109.089424 0.981 112.039276 0.738 124.086761 63.391998 124.107864 0.599 125.07077 7.266 126.102402 33.249001 126.111496 0.522 153.065659 4.19 170.05864 0.721 170.092499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145055 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145055 SCANS=15331 41.038498 2.984 42.033768 9.049 44.049389 1.352 54.033695 7.184 55.041515 5.801 55.054111 1.283 56.049343 19.347 65.038254 0.762 66.033623 0.989 67.041451 5.618 68.049278 26.417 68.053497 0.558 70.064911 1.857 80.049301 2.13 81.044525 18.344999 81.056694 0.809 82.052345 1.924 82.06485 2.624 83.06015 28.454 93.044373 1.05 95.060188 92.128998 95.066765 1.736 95.071159 1.183 95.074249 0.862 96.068008 100.0 96.074684 1.878 96.079193 1.341 96.082214 0.861 97.075821 15.814 107.060188 2.347 109.063217 1.153 109.075882 11.419 124.086823 7.121 125.070816 2.266 END IONS BEGIN IONS TITLE=CCMSLIB00010145056 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145056 SCANS=15332 41.03857 0.415 42.033947 0.378 56.04929 1.751 59.060059 0.638 67.041359 0.43 68.04921 5.831 81.044495 0.822 82.064888 1.432 83.060097 14.195 83.066315 0.39 85.075714 1.502 95.060158 5.463 96.067955 100.0 96.074738 1.913 96.078995 1.228 96.082413 1.015 97.075768 22.91 109.075836 67.280998 109.08358 1.052 109.089432 0.885 109.093163 0.645 111.055069 0.663 124.086792 52.548 124.095741 0.963 125.060806 0.378 125.070801 7.436 126.102448 13.158 135.055222 0.58 153.065826 3.576 170.092545 18.723 END IONS BEGIN IONS TITLE=CCMSLIB00010145057 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=MCE-DRUG NAME=1-Methyl-L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc(C[C@H](N)C(=O)O)c1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145057 SCANS=15333 56.049301 0.51 59.06007 0.63 68.04924 2.287 83.060104 5.315 85.075752 1.581 95.060425 1.143 96.067978 50.945999 96.074684 0.917 96.079132 0.71 97.075798 16.504999 109.075844 66.460999 109.083626 1.113 109.089424 0.981 112.039276 0.738 124.086784 63.391998 124.107864 0.599 125.070801 7.266 126.102432 33.249001 126.111496 0.522 153.06572 4.19 170.05864 0.721 170.092499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145058 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145058 SCANS=15334 41.038651 4.518 42.033863 0.712 44.049461 1.181 50.015152 1.126 51.022964 24.746 52.030785 0.668 53.038589 2.215 55.054249 1.231 56.04945 0.698 57.057217 0.555 57.934826 0.153 58.064999 0.344 62.015087 0.371 63.022915 2.305 65.038559 25.007 67.041626 0.175 67.054146 23.165001 67.05629 0.26 68.049393 2.241 70.064941 1.515 77.038536 13.792 77.040558 0.234 78.046379 1.313 79.054062 0.881 80.049446 0.56 81.057327 0.216 81.069847 0.218 82.064903 2.448 83.072746 1.436 91.048042 0.119 91.054176 61.415001 91.057091 0.838 91.059532 0.19 93.057312 0.344 93.069748 31.884001 93.072792 0.32 93.075981 0.625 93.080055 0.491 93.083412 0.336 94.065086 1.445 95.049088 19.635 95.052643 0.188 95.072845 0.967 95.085411 3.014 96.080612 1.676 98.096031 0.586 102.046387 0.171 103.054092 3.45 105.044662 2.143 106.064957 0.143 107.072876 0.203 108.08075 1.043 109.088493 0.782 121.064575 1.597 122.096512 0.304 124.106644 0.546 124.111931 100.0 124.114197 0.237 124.116203 0.8 124.120415 0.89 124.127953 0.711 124.132584 0.509 125.119514 1.021 140.107025 0.618 142.122513 2.21 170.917282 0.593 173.52388 0.34 173.526764 0.456 188.927856 0.501 214.15802 0.251 260.164673 0.512 290.100037 0.349 290.175446 59.258999 290.234222 0.259 290.252014 0.411 END IONS BEGIN IONS TITLE=CCMSLIB00010145059 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145059 SCANS=15335 42.033749 0.527 44.049377 1.832 53.038399 0.58 56.049332 0.523 57.057114 0.936 58.064899 0.58 65.038452 0.638 67.053963 11.548 68.049255 1.799 70.064873 2.556 77.038383 2.062 79.05397 1.487 82.064842 4.131 83.072685 2.424 91.053932 18.752001 93.069572 53.805 93.075981 1.055 93.080055 0.829 93.083412 0.568 94.064873 0.417 95.048874 7.658 95.07267 1.195 95.085251 4.154 96.080482 2.829 98.096031 0.988 103.053963 4.332 105.044533 1.52 109.088341 0.702 121.064537 2.695 122.096886 0.454 124.111717 88.821999 124.120926 1.502 124.127953 1.2 124.132584 0.858 125.119514 1.723 140.107025 1.043 142.122513 3.729 170.917282 1.001 173.52388 0.573 173.526764 0.769 188.927856 0.845 214.15802 0.424 260.164673 0.865 290.100037 0.589 290.175446 100.0 290.234222 0.437 290.252014 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010145060 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145060 SCANS=15336 42.033749 0.98 44.049381 3.405 53.038399 1.078 56.049332 0.972 57.05714 1.74 58.064899 1.079 65.038452 1.185 67.053986 21.462 68.049255 3.343 70.064911 4.751 77.038383 3.832 79.05397 2.764 82.064888 7.677 83.072769 4.505 91.05397 34.851002 93.069641 100.0 93.075844 1.469 93.083412 1.055 94.064873 0.775 95.04892 14.234 95.07267 2.221 95.085304 7.72 96.080551 5.258 98.09613 1.837 103.053978 8.051 105.044533 2.826 109.088341 1.305 121.064667 5.009 122.096886 0.844 124.111885 86.014999 124.119904 1.594 125.119736 1.157 140.107025 1.939 142.122635 6.931 173.526764 1.43 290.17572 1.071 END IONS BEGIN IONS TITLE=CCMSLIB00010145061 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145061 SCANS=15337 93.069527 1.307 124.111656 15.463 170.91713 0.858 173.52388 0.573 188.927658 0.845 260.165314 0.441 290.100037 0.589 290.175446 100.0 290.234222 0.437 290.252014 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010145062 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145062 SCANS=15338 44.049362 0.824 57.057064 0.607 67.053879 4.394 68.049255 0.601 70.064796 1.448 82.064743 2.272 83.072502 1.265 91.053802 7.462 93.069481 47.91 93.07608 1.188 93.080055 0.933 95.048706 2.225 95.085159 2.749 96.080353 1.654 98.095879 0.702 103.053894 0.775 121.064384 2.71 124.111641 100.0 124.121513 1.691 124.127953 1.351 124.132584 0.966 125.119431 1.94 142.122284 2.349 170.917404 1.127 188.928192 0.55 214.15802 0.477 260.164337 0.973 290.175476 12.194 END IONS BEGIN IONS TITLE=CCMSLIB00010145063 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145063 SCANS=15339 42.033749 0.98 44.049381 3.405 53.038399 1.078 56.049332 0.972 57.05714 1.74 58.064899 1.079 65.038452 1.185 67.053986 21.462 68.049255 3.343 70.064911 4.751 77.038383 3.832 79.05397 2.764 82.064888 7.677 83.072769 4.505 91.05397 34.851002 93.069641 100.0 93.075844 1.469 93.083412 1.055 94.064873 0.775 95.04892 14.234 95.07267 2.221 95.085304 7.72 96.080551 5.258 98.09613 1.837 103.053978 8.051 105.044533 2.826 109.088341 1.305 121.064667 5.009 122.096886 0.844 124.111885 86.014999 124.119904 1.594 125.119736 1.157 140.107025 1.939 142.122635 6.931 173.526764 1.43 290.17572 1.071 END IONS BEGIN IONS TITLE=CCMSLIB00010145064 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145064 SCANS=15340 93.069527 1.307 124.111641 15.463 170.91713 0.858 173.52359 0.44 188.927658 0.845 260.165314 0.441 290.100037 0.589 290.175415 100.0 290.234222 0.437 290.252014 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010145065 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145065 SCANS=15341 44.049362 0.824 57.057064 0.607 67.053879 4.394 68.049255 0.601 70.064796 1.448 82.064743 2.272 83.072502 1.265 91.053802 7.462 93.069473 47.91 93.07608 1.188 93.080055 0.933 95.048706 2.225 95.085159 2.749 96.080353 1.654 98.095879 0.702 103.053894 0.775 121.064384 2.71 124.111633 100.0 124.121513 1.691 124.127953 1.351 124.132584 0.966 125.119431 1.94 142.122284 2.349 170.917404 1.127 188.928192 0.55 214.15802 0.477 260.164337 0.973 290.175476 12.194 END IONS BEGIN IONS TITLE=CCMSLIB00010145066 PEPMASS=358.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010145066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145066 SCANS=15342 41.038631 30.83 42.033863 0.303 43.017876 9.249 43.054283 1.528 44.049526 1.468 44.979408 1.338 45.033508 0.301 46.995049 1.72 51.022968 1.868 53.002243 0.283 53.038605 1.613 54.010029 0.43 54.046432 0.313 55.017818 5.573 55.05423 2.378 56.049477 2.141 57.033504 0.894 58.995003 6.948 61.010654 0.388 62.005905 1.633 65.038612 0.296 67.054161 3.196 69.033447 0.534 69.069771 22.782 70.065109 0.293 70.99498 3.191 77.038559 1.078 79.054146 11.733 80.062035 0.419 81.069801 1.695 82.041321 0.403 84.080742 0.506 85.01062 2.01 86.005859 0.613 86.989891 1.996 87.026314 0.306 88.02153 0.451 95.04911 6.951 96.08065 2.196 97.010597 0.54 97.064667 100.0 97.068443 0.497 97.071198 1.602 97.075958 1.335 97.079185 1.049 98.018433 0.279 98.089424 0.41 98.096352 14.831 101.041954 0.66 102.037193 0.813 105.00042 0.759 105.044678 0.983 110.096474 0.248 113.041901 24.035999 114.09127 0.798 115.057388 2.36 122.09584 0.423 130.068436 16.601999 132.084045 0.499 142.085953 1.167 149.714996 0.876 149.717545 0.689 156.084076 3.839 165.021515 1.063 166.086258 1.104 171.095306 0.451 173.52153 0.24 173.523727 0.698 173.528458 0.558 174.058456 2.404 174.094879 0.232 182.063293 0.645 184.096985 1.746 198.001678 0.655 198.972946 1.678 200.074081 3.073 202.089691 23.485001 217.100677 2.101 219.116394 12.638 219.141098 0.484 220.133087 0.606 226.126007 0.596 238.143921 2.562 245.095596 1.189 246.079498 0.432 252.105377 0.461 263.106262 4.681 273.997223 4.796 313.157379 0.548 315.173523 1.686 341.153961 0.615 342.137207 1.038 343.935303 1.351 358.95752 6.735 359.162933 4.453 END IONS BEGIN IONS TITLE=CCMSLIB00010145067 PEPMASS=358.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010145067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145067 SCANS=15343 41.038532 6.065 43.017769 4.149 55.017723 3.582 55.05405 0.861 56.049377 0.637 67.054054 2.59 69.069656 19.436001 79.053993 9.508 81.069687 1.522 95.049133 0.64 96.080528 2.196 97.064583 100.0 97.071198 1.602 97.075958 1.335 97.079185 1.049 98.089424 0.41 98.096214 9.236 113.041779 7.433 114.09127 0.798 115.057388 2.36 122.09584 0.423 130.068375 16.601999 132.084045 0.499 142.085953 1.167 156.083984 3.839 165.021515 1.063 166.086258 1.104 171.095306 0.451 173.524719 0.698 173.528458 0.558 174.058456 2.404 182.063293 0.645 184.096985 1.746 198.001678 0.655 198.972946 1.678 200.074081 3.073 202.089691 23.485001 217.100677 2.101 219.116394 12.638 219.141098 0.484 220.133057 0.606 226.126007 0.596 238.143921 2.562 245.095596 1.189 246.079498 0.432 252.105377 0.461 263.106262 4.681 273.997223 4.796 313.157379 0.548 315.173523 1.686 341.153961 0.615 342.137207 1.038 343.935303 1.351 358.95752 6.735 359.162933 4.453 END IONS BEGIN IONS TITLE=CCMSLIB00010145068 PEPMASS=358.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclabendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010145068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145068 SCANS=15344 41.038525 11.598 43.017761 7.935 55.017719 6.85 55.05405 1.646 56.049377 1.218 67.054054 4.953 69.069656 37.171001 79.053993 18.184 81.069672 2.911 95.049133 1.223 96.080544 4.201 97.06459 100.0 97.071175 1.344 98.096207 9.359 113.041771 14.215 130.06839 5.536 165.021515 2.033 173.528458 1.067 198.001678 1.252 198.972946 3.209 273.997223 9.172 343.935547 1.203 END IONS BEGIN IONS TITLE=CCMSLIB00010145069 PEPMASS=358.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclabendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010145069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145069 SCANS=15345 41.038601 0.667 43.017818 0.784 55.017746 0.835 69.069649 3.964 79.053993 2.403 81.06974 0.407 96.080498 1.05 97.064583 100.0 97.071266 1.602 97.075958 1.335 97.079185 1.049 98.089424 0.41 98.096214 9.236 113.041786 4.805 114.091507 0.506 115.05748 1.492 122.09584 0.423 130.068405 16.601999 142.085938 0.905 156.084137 3.839 166.08638 0.742 171.095322 0.412 173.524719 0.698 174.058533 1.394 182.063766 0.645 184.097107 1.13 200.07428 2.834 202.08992 9.799 217.100204 0.448 219.116699 6.704 220.133362 0.606 238.144348 0.952 252.105789 0.414 263.107269 0.953 343.935181 1.351 358.958252 4.773 END IONS BEGIN IONS TITLE=CCMSLIB00010145070 PEPMASS=358.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclabendazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010145070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145070 SCANS=15346 69.069633 2.28 79.054031 1.515 97.064583 100.0 97.07106 1.214 98.096214 7.854 113.041801 2.058 114.091118 1.352 115.057327 3.999 130.068314 16.389 132.084045 0.846 142.085968 1.977 156.083832 6.169 166.086166 1.871 171.095291 0.764 174.058411 4.074 182.062775 0.975 184.096909 2.959 200.073898 5.207 202.0896 39.798 217.100784 3.561 219.116226 21.416 219.141098 0.82 220.13269 0.879 226.126007 1.009 238.143768 4.341 245.095596 2.016 246.079498 0.731 252.105011 0.782 263.106049 7.932 313.157379 0.929 315.173523 2.856 341.153961 1.042 342.137207 1.759 358.957001 11.413 359.162933 7.546 END IONS BEGIN IONS TITLE=CCMSLIB00010145071 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145071 SCANS=15347 41.038651 51.349998 42.033897 0.468 43.017906 25.257 43.054291 3.82 44.049541 4.083 44.979397 2.251 45.033546 0.598 46.995045 2.504 51.022964 6.008 53.002026 0.651 53.013477 0.298 53.038612 4.473 54.010021 0.391 54.033863 0.318 54.046436 0.38 55.017853 8.889 55.054253 7.916 56.0495 11.239 57.033516 3.193 57.987236 0.215 58.995007 16.879 61.010666 0.908 62.005901 1.694 65.038559 0.353 67.054184 4.452 68.049461 0.412 69.033463 1.256 69.057259 0.429 69.069817 26.348 70.065102 0.72 70.994965 3.431 73.01062 0.414 76.021523 0.308 77.038544 5.372 79.054184 15.603 80.049393 0.503 80.062019 0.699 81.033424 0.323 81.057251 0.243 81.069847 10.077 82.041298 1.037 82.065079 0.775 84.080765 0.509 85.010597 2.291 86.005859 1.765 86.989906 3.677 87.026283 0.532 88.021545 0.603 88.039246 0.549 95.049118 6.023 96.080704 0.893 97.010635 0.686 97.064728 100.0 97.067863 1.081 97.071266 0.537 97.08857 0.26 98.018509 0.308 98.096397 34.417999 98.099648 0.395 101.041946 0.559 102.037186 0.807 105.000496 1.817 105.044716 0.99 110.096497 0.734 113.041901 22.473 113.043907 0.261 115.057526 1.242 122.096397 0.389 130.068497 36.105999 132.084213 0.278 140.049332 0.372 149.713837 0.523 149.716797 0.983 156.084229 4.398 173.517776 0.632 173.521225 0.659 173.524353 0.749 174.058548 0.802 174.09491 0.288 184.096329 0.667 198.973709 0.478 200.074265 1.081 202.089844 39.507999 211.032654 0.241 217.100647 0.579 219.116547 9.554 220.133377 0.466 238.144363 0.452 263.106781 1.177 273.997009 1.546 315.175446 0.594 342.137024 0.554 358.957336 1.707 359.164124 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145072 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145072 SCANS=15348 41.038528 3.107 43.017757 4.027 53.002026 1.677 55.01767 3.866 67.054031 3.066 69.069649 20.384001 79.053978 10.569 81.069656 1.748 96.080605 2.299 97.064575 100.0 97.071266 1.382 98.096207 9.212 113.041779 8.491 115.057472 3.198 130.06839 14.57 156.08432 3.415 173.517776 1.629 173.521225 1.697 173.523895 1.929 174.058548 2.065 184.096329 1.717 198.973709 1.231 200.074265 2.785 202.089951 18.301001 217.100647 1.49 219.116684 8.462 238.144363 1.163 263.106781 3.032 273.997009 3.981 315.175446 1.529 342.137024 1.427 358.957336 4.397 359.164124 2.957 END IONS BEGIN IONS TITLE=CCMSLIB00010145073 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145073 SCANS=15349 41.038528 4.708 43.017757 6.102 53.002026 2.541 55.01767 5.859 67.054031 4.646 69.069626 30.886999 79.053963 16.016001 81.069656 2.649 96.080605 3.484 97.06456 100.0 98.096222 8.936 113.041748 12.866 130.068192 5.818 173.521423 2.505 173.523575 2.917 198.973709 1.865 273.997009 6.032 END IONS BEGIN IONS TITLE=CCMSLIB00010145074 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145074 SCANS=15350 69.069733 3.711 79.054062 2.468 97.064606 100.0 97.071266 1.382 98.096237 9.212 113.041847 4.1 115.057838 1.514 130.068451 14.57 156.084396 3.415 173.521027 1.697 173.524216 1.929 174.058411 1.702 200.074402 2.785 202.090027 12.028 219.116791 7.792 358.957611 3.639 END IONS BEGIN IONS TITLE=CCMSLIB00010145075 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145075 SCANS=15351 97.064507 100.0 98.0961 7.214 115.057304 6.858 130.068344 15.265 156.084229 6.777 173.517776 3.493 174.058655 4.428 184.096329 3.682 200.074112 5.753 202.08989 39.25 217.100647 3.196 219.116577 18.149 238.144363 2.494 263.106781 6.502 315.175446 3.278 342.137024 3.06 358.957092 9.431 359.164124 6.341 END IONS BEGIN IONS TITLE=CCMSLIB00010145076 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145076 SCANS=15352 41.038578 10.853 43.017799 9.112 69.069672 28.823999 79.054001 16.034 97.064651 100.0 98.096512 8.001 113.041931 11.895 173.523575 10.539 198.973709 6.738 273.997009 21.791 END IONS BEGIN IONS TITLE=CCMSLIB00010145077 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145077 SCANS=15353 97.064568 100.0 98.096176 7.324 113.041916 5.084 130.06839 17.26 173.521027 5.576 202.089859 10.122 219.116821 6.479 358.957611 11.953 END IONS BEGIN IONS TITLE=CCMSLIB00010145078 PEPMASS=359.164 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=MCE-DRUG NAME=Cilastatin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 INCHIAUX=DHSUYTOATWAVLW-WFVMDLQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145078 SCANS=15354 97.06459 100.0 98.096352 6.315 130.068573 14.142 173.518494 8.413 200.074387 7.675 202.08989 38.451 219.116653 26.68 263.107361 8.916 358.957092 22.716 359.163086 9.38 END IONS BEGIN IONS TITLE=CCMSLIB00010145079 PEPMASS=660.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aripiprazole lauroxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2 INCHI=InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 INCHIAUX=DDINXHAORAAYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145079 SCANS=15355 41.038673 0.452 42.033913 2.138 43.041725 2.677 44.049557 0.437 51.126884 0.543 53.03862 0.503 54.033875 0.597 55.017906 0.34 55.054241 6.131 56.049492 5.844 57.00555 0.287 57.057331 3.357 65.038536 0.366 67.041664 0.338 67.054237 1.339 68.049431 11.507 69.044708 0.704 69.057297 0.467 69.06987 0.456 70.065109 0.521 77.038528 0.478 79.054237 1.325 80.049431 2.596 81.057327 0.805 81.069862 0.978 82.065086 17.4 83.060356 1.836 83.072945 0.511 84.080727 1.698 91.054199 2.71 93.069817 0.306 94.065178 1.866 95.049088 0.455 95.060387 0.446 95.072945 0.943 96.080666 1.084 98.096283 4.094 105.069847 0.424 108.080681 0.951 108.983902 0.28 109.076012 0.48 110.096359 23.671 112.112007 0.89 115.054207 0.684 117.057243 3.084 118.065048 0.964 120.080719 4.285 121.088524 0.474 122.096375 4.239 122.999466 0.32 123.091682 0.72 123.104179 1.3 128.002304 0.294 129.044632 0.469 130.065109 1.768 131.072922 1.894 132.080765 1.708 134.059952 0.929 134.09639 1.353 136.075974 0.916 137.107376 1.982 138.010452 0.709 138.115112 5.362 142.065079 0.629 143.072968 0.313 144.960541 0.266 147.055298 1.074 147.067688 0.249 148.075699 0.922 149.015228 0.665 149.712921 0.258 149.715469 2.331 149.717957 0.737 150.010574 0.691 151.018311 9.794 152.026123 0.375 156.068161 0.399 157.050934 0.728 157.076065 0.422 158.083878 0.527 158.976303 1.548 160.075623 1.51 160.979385 3.186 162.091385 2.278 162.971161 0.481 164.001266 0.269 164.026184 4.327 165.021469 7.878 165.034073 2.239 166.041977 2.678 171.971649 9.441 172.966888 3.189 172.979431 0.34 173.519363 1.24 173.521942 1.02 173.524475 1.446 173.526627 0.96 173.532089 0.857 173.98735 2.292 176.070877 0.319 176.107132 0.265 177.034164 2.172 178.029312 1.689 178.041809 0.559 178.086395 11.544 179.03714 0.573 184.979538 0.608 185.98732 2.018 188.00296 0.629 190.041656 0.263 190.086365 15.536 191.03714 1.217 192.044983 0.639 193.052811 10.5 197.98732 1.067 198.982529 2.377 198.995331 0.324 200.003006 6.194 202.042175 0.255 204.102127 0.306 205.052994 0.438 207.069183 0.759 212.003113 2.932 212.998322 15.42 214.018753 0.658 215.013687 0.271 219.068588 1.08 224.998352 1.21 226.006317 0.315 226.018661 0.402 227.014023 4.097 228.00827 0.608 228.011261 0.48 228.016357 0.601 228.021774 100.0 228.035049 0.566 229.029617 1.643 230.117783 0.435 232.133499 17.368 239.014023 1.772 241.029709 3.225 247.099869 3.576 248.107864 2.468 253.029572 1.684 254.037415 8.288 255.045135 3.365 281.060425 0.382 282.068604 0.274 283.058258 0.423 283.076538 75.475998 285.093567 0.814 460.154999 19.188 END IONS BEGIN IONS TITLE=CCMSLIB00010145080 PEPMASS=660.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aripiprazole lauroxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2 INCHI=InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 INCHIAUX=DDINXHAORAAYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145080 SCANS=15356 51.126884 1.028 55.054077 2.807 56.049381 2.58 68.049217 3.71 80.049248 1.303 82.064926 5.085 84.080658 1.569 94.065483 0.979 96.08049 1.518 98.096245 7.753 108.080582 1.801 110.096237 18.110001 117.057106 1.061 120.080612 3.354 122.096306 2.432 134.059891 1.76 136.076187 1.735 137.107452 1.113 138.115036 3.627 148.075714 1.746 160.075287 1.848 160.979416 1.908 162.091415 4.315 164.026291 1.645 165.021347 1.415 165.034119 1.354 166.04248 1.474 171.971695 17.881001 173.519363 2.348 173.532089 1.623 173.987564 1.32 178.086411 21.862 190.086395 20.813999 193.052902 8.782 200.003098 11.73 207.069443 1.437 212.003311 2.657 212.998459 6.708 227.014175 4.922 228.021896 100.0 229.029587 3.111 232.133499 21.731001 241.030136 2.948 247.10022 1.78 248.108582 1.036 254.038086 4.944 255.045059 1.984 283.076569 70.627998 285.093567 1.541 460.154999 36.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010145081 PEPMASS=660.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aripiprazole lauroxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2 INCHI=InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 INCHIAUX=DDINXHAORAAYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145081 SCANS=15357 55.054077 2.807 56.049381 2.58 68.049217 3.71 80.049248 1.303 82.064926 5.085 84.080658 1.569 94.065483 0.979 96.08049 1.518 98.096237 7.753 108.080582 1.801 110.096245 18.110001 117.057106 1.061 120.080612 3.354 122.096306 2.432 134.059891 1.76 136.076187 1.735 137.107452 1.113 138.115036 3.627 148.075714 1.746 160.075287 1.848 160.979416 1.908 162.091415 4.315 164.026291 1.645 165.021347 1.415 165.034119 1.354 166.04248 1.474 171.971695 17.881001 173.519363 2.348 173.987564 1.32 178.086426 21.862 190.086456 20.813999 193.052902 8.782 200.003159 11.73 207.069443 1.437 212.003311 2.657 212.998459 6.708 227.014145 4.922 228.022095 100.0 229.029755 1.22 232.133942 1.631 241.030136 2.948 247.100388 1.78 248.108582 1.036 254.038086 4.944 255.045059 1.984 283.077271 5.138 285.093567 1.541 END IONS BEGIN IONS TITLE=CCMSLIB00010145082 PEPMASS=660.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aripiprazole lauroxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2 INCHI=InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 INCHIAUX=DDINXHAORAAYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145082 SCANS=15358 98.096252 3.116 110.096161 2.911 173.531601 2.298 178.086212 2.203 190.086182 9.237 200.002808 3.697 227.014267 2.4 228.021606 93.330002 229.029526 4.404 232.133423 30.768 247.100006 2.085 283.076508 100.0 460.154968 22.330999 END IONS BEGIN IONS TITLE=CCMSLIB00010145083 PEPMASS=660.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Aripiprazole lauroxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2 INCHI=InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 INCHIAUX=DDINXHAORAAYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145083 SCANS=15359 51.126884 2.83 173.532608 4.137 228.021896 15.185 232.133728 9.594 283.076691 41.507999 460.155029 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145084 PEPMASS=243.149 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=MCE-DRUG NAME=(-)-huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1 INCHIAUX=ZRJBHWIHUMBLCN-SEQYCRGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145084 SCANS=15360 41.038662 0.36 42.033928 0.295 43.054363 0.148 51.02301 0.135 53.03862 1.047 55.017914 0.284 56.530895 0.203 61.01062 0.276 62.01841 0.501 63.022854 0.208 65.038574 0.28 67.054237 0.151 77.038582 0.761 79.049355 0.228 79.054222 4.022 80.049477 4.328 81.033531 0.652 81.069977 0.316 84.959648 1.219 87.022934 0.195 89.038528 0.412 91.054214 1.021 92.049423 0.254 93.069809 0.542 95.049156 1.183 96.044456 0.259 98.015221 0.149 102.970032 0.264 103.054359 0.156 104.049553 0.463 105.044777 0.185 105.069893 1.148 106.065147 4.099 108.044411 0.454 110.060265 0.242 113.038574 0.877 114.046494 0.146 115.054283 1.409 116.049561 0.72 117.057335 0.169 117.069855 0.197 118.065262 0.395 119.049118 0.189 119.072937 0.243 126.04644 0.791 126.054977 2.395 127.054276 1.997 128.049484 0.295 128.062088 2.698 129.044769 0.192 129.069946 1.808 130.065231 0.714 131.085678 0.224 132.044495 0.488 133.052307 0.766 134.060074 3.513 134.096558 0.453 137.038742 0.232 138.046341 0.256 139.054291 3.523 140.04953 4.334 140.062149 0.398 141.057404 0.72 141.069962 2.249 142.065323 0.301 142.077805 1.012 143.073074 0.262 143.085648 1.096 144.080841 0.385 145.064896 2.163 146.060089 0.802 147.068024 0.331 149.712524 0.258 149.715866 0.611 149.717834 0.372 150.046494 0.783 151.054321 1.964 152.062149 3.068 153.057388 0.935 153.069962 2.419 154.065201 16.355 154.077698 0.318 155.06044 1.175 155.073044 1.901 155.085724 0.633 156.080872 1.641 156.093597 0.373 157.088745 0.437 157.101303 0.181 158.060211 1.265 158.096634 0.14 160.075653 0.146 161.038696 0.199 162.046555 0.307 162.97403 0.262 163.054382 1.828 164.049622 0.774 164.062164 1.002 165.05751 0.999 165.070068 3.247 166.065277 7.766 166.078003 2.412 167.073135 7.041 167.085648 0.327 168.080963 9.232 168.093597 0.416 169.052338 0.204 169.064972 3.134 169.088791 4.922 169.10141 0.336 170.060181 0.834 170.096649 2.26 171.080811 0.152 171.117035 0.151 172.075974 0.82 172.112244 0.392 173.51796 0.288 173.522507 0.281 173.524551 0.307 176.062256 0.148 177.057526 1.89 178.065338 4.735 178.077881 0.133 179.060577 0.857 179.073105 0.798 179.086288 0.512 180.081009 4.426 180.984909 0.43 181.064926 0.159 181.08873 1.712 181.101425 2.486 182.060303 6.963 182.096695 3.991 182.98027 0.391 183.068115 3.647 183.080521 0.139 183.104462 1.838 183.117035 0.851 184.075928 21.002001 184.112442 0.963 185.083801 0.169 186.091812 0.361 187.05452 0.263 187.086411 0.314 188.049652 0.421 188.062408 0.185 189.057465 0.49 189.070114 0.978 190.065308 3.612 191.07312 3.612 191.085419 0.162 192.080978 3.634 193.088852 2.786 194.060303 0.183 194.072891 0.232 194.096695 0.302 195.068069 0.611 196.075897 17.188 196.10968 0.235 196.112198 0.814 197.072678 0.21 197.074997 0.164 197.08371 28.253 197.0961 0.342 198.080704 0.141 198.091553 21.031 198.102295 0.162 198.127899 6.047 204.081055 0.361 206.096649 0.45 207.104462 0.363 208.112442 4.65 209.083221 0.272 209.096542 0.724 210.091705 14.333 210.114624 0.244 211.087189 0.526 211.094879 0.281 211.099487 26.273001 224.107452 1.786 226.069946 0.395 226.109802 0.634 226.112411 0.501 226.123077 100.0 226.13324 0.448 226.136139 0.587 226.139969 0.306 227.118408 0.677 243.149918 9.58 END IONS BEGIN IONS TITLE=CCMSLIB00010145085 PEPMASS=243.149 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=MCE-DRUG NAME=(-)-huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1 INCHIAUX=ZRJBHWIHUMBLCN-SEQYCRGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145085 SCANS=15361 41.038666 0.608 42.033909 0.498 53.038555 0.671 55.017918 0.385 61.01062 0.467 62.01841 0.846 79.049355 0.384 79.054176 4.724 80.049423 2.703 81.033539 0.47 81.07003 0.534 84.959648 2.059 91.054123 1.401 92.049423 0.429 93.069656 0.58 95.049065 1.104 96.04454 0.38 102.970032 0.446 104.049576 0.782 105.069847 1.385 106.065094 3.539 110.060265 0.409 115.054443 0.804 116.049583 0.485 118.065353 0.667 119.072937 0.41 126.054939 1.627 128.061996 1.713 129.069977 2.261 130.065262 1.205 132.044464 0.823 133.052322 1.234 134.060059 5.249 134.096558 0.765 139.054092 0.494 140.049164 0.503 141.070114 0.916 142.065735 0.42 142.077698 0.874 143.085648 1.572 145.065414 0.404 146.060059 1.353 147.067963 0.43 149.711945 0.436 149.714462 0.629 152.062454 1.123 153.069962 2.282 154.065216 6.403 155.073044 1.702 155.086136 0.882 156.080902 1.953 156.093826 0.438 157.088821 0.478 158.060257 2.135 162.97403 0.442 165.070221 2.646 166.065094 2.733 166.078308 2.531 167.07312 0.963 168.08107 5.866 169.088882 5.072 170.060181 1.408 170.096725 2.503 172.076035 1.384 173.51796 0.487 178.06546 2.797 179.072723 0.661 179.087555 0.497 180.08107 3.69 180.984909 0.725 181.087097 0.627 181.101532 2.04 182.060379 6.807 182.096725 2.26 182.98027 0.66 183.068268 3.413 183.104431 2.006 184.076096 9.962 184.113525 0.45 186.091919 0.61 187.086411 0.53 191.073181 0.55 192.081253 1.81 193.088974 2.963 196.07605 18.122 196.10968 0.397 197.083954 15.471 198.091751 12.474 198.127762 3.512 206.096375 0.52 208.11261 4.027 209.082581 0.459 209.096634 1.071 210.091888 10.5 210.114624 0.413 211.099777 11.611 224.107452 2.307 226.069946 0.667 226.123306 100.0 227.118546 1.144 243.149918 16.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010145086 PEPMASS=243.149 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=MCE-DRUG NAME=(-)-huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1 INCHIAUX=ZRJBHWIHUMBLCN-SEQYCRGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145086 SCANS=15362 62.018311 0.814 84.959564 1.963 93.069473 0.988 105.069763 1.483 106.064964 3.465 126.054878 2.773 132.044388 0.881 133.052322 0.84 134.060043 8.95 146.059998 1.673 147.067963 0.733 155.086258 0.652 156.080917 1.603 158.06015 1.685 162.973999 0.7 170.060455 1.91 170.096512 4.218 172.075729 1.185 180.080963 0.688 181.10141 3.477 182.059555 0.8 183.068634 0.982 183.103149 0.783 184.076019 16.985001 184.113525 0.767 193.088806 1.107 196.07605 4.498 197.083923 26.377001 198.091721 21.268 198.127823 5.988 208.112625 6.866 209.096573 1.825 210.091858 3.04 211.099747 19.795 224.107483 3.933 226.123276 100.0 243.149902 19.436001 END IONS BEGIN IONS TITLE=CCMSLIB00010145087 PEPMASS=243.149 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=MCE-DRUG NAME=(-)-huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1 INCHIAUX=ZRJBHWIHUMBLCN-SEQYCRGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145087 SCANS=15363 41.038666 3.356 42.033909 2.747 53.038555 3.702 55.017918 2.124 61.01062 2.574 62.018467 4.667 79.049355 2.12 79.054176 26.068001 80.049423 14.914 81.033539 2.592 81.07003 2.947 84.959694 11.361 91.054123 7.732 92.049423 2.367 93.069855 2.898 95.049065 6.091 96.04454 2.095 102.970032 2.461 104.049576 4.315 105.069901 7.645 106.065132 19.528 110.060265 2.259 115.054443 4.439 116.049583 2.676 118.065353 3.681 119.072937 2.263 126.055069 3.897 128.061996 9.453 129.069977 12.476 130.065262 6.652 132.04451 4.543 133.052322 6.807 134.060089 13.012 134.096558 4.223 139.054092 2.727 140.049164 2.774 141.070114 5.054 142.065735 2.318 142.077698 4.822 143.085648 8.672 145.065414 2.228 146.060089 7.468 149.714462 3.469 152.062454 6.195 153.069962 12.593 154.065216 35.334999 155.073044 9.392 155.08609 4.866 156.080887 10.779 156.093826 2.418 157.088821 2.639 158.060303 11.782 165.070221 14.604 166.065094 15.079 166.078308 13.964 167.07312 5.316 168.08107 32.370998 169.088882 27.99 170.060272 7.769 170.096909 13.813 172.076187 7.636 173.51796 2.687 178.06546 15.432 179.072723 3.648 179.087555 2.742 180.081085 20.360001 181.087097 3.458 181.101791 5.0 182.06044 37.561001 182.096725 12.468 183.068207 18.834 183.104721 11.071 184.076202 21.132 186.091919 3.366 187.086411 2.922 191.073181 3.033 192.081253 9.987 193.08902 16.351999 196.07605 100.0 196.10968 2.191 197.08403 45.018002 198.091934 12.451 198.127243 2.184 206.096375 2.867 208.112442 9.101 209.082581 2.535 210.091919 57.938999 210.114624 2.276 211.09967 20.447001 224.107254 6.946 226.123489 8.417 227.118546 6.311 END IONS BEGIN IONS TITLE=CCMSLIB00010145088 PEPMASS=243.149 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=MCE-DRUG NAME=(-)-huperzine A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1 INCHIAUX=ZRJBHWIHUMBLCN-SEQYCRGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145088 SCANS=15364 106.065361 0.515 134.060059 2.26 149.711945 0.436 162.97406 0.442 170.05954 0.717 170.096954 0.433 180.984909 0.725 182.98027 0.66 184.076141 5.856 197.083954 5.091 198.091766 7.267 198.127731 1.512 208.112762 1.225 209.096786 0.491 210.091568 0.54 211.09993 4.168 224.107666 0.814 226.069946 0.667 226.123322 100.0 243.149918 16.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010145094 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=MCE-DRUG NAME=sulfamonomethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010145094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145094 SCANS=15370 41.038639 0.634 42.033909 6.342 43.029175 0.639 51.023022 0.684 53.038635 24.091999 54.033833 1.074 59.060413 3.299 65.038574 92.785004 66.033852 1.141 67.029076 1.99 68.013084 16.351999 68.049332 1.545 80.049469 57.794998 85.039604 12.481 91.05423 2.683 92.049454 100.0 92.052132 1.596 93.057266 0.957 99.055336 1.063 105.044731 0.942 107.060402 0.759 107.085457 2.044 108.04438 65.204002 110.059998 8.115 118.052582 3.031 119.060478 3.249 126.066193 48.484001 135.080338 3.296 144.05571 1.535 145.063614 3.916 146.07135 7.966 149.716278 2.653 149.718246 0.74 156.011429 61.766998 173.058624 7.883 173.524124 1.362 174.066406 20.302 188.012741 5.298 215.093155 35.662998 281.07193 32.456001 END IONS BEGIN IONS TITLE=CCMSLIB00010145095 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=MCE-DRUG NAME=sulfamonomethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010145095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145095 SCANS=15371 65.038437 16.247999 68.049248 2.501 80.049171 3.473 85.039413 5.128 92.049301 35.502998 107.085396 3.238 108.044243 55.546001 110.059944 12.876 126.066101 42.938 135.080338 5.336 149.717865 3.351 156.011429 100.0 174.066635 2.658 188.012741 8.578 215.093384 23.153 281.07193 52.546001 END IONS BEGIN IONS TITLE=CCMSLIB00010145096 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=MCE-DRUG NAME=sulfamonomethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010145096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145096 SCANS=15372 65.038437 45.764999 80.049171 9.782 85.039413 14.443 92.049324 100.0 107.085358 9.121 108.044258 96.114998 110.059921 36.268002 126.066109 22.392 149.717865 9.439 174.066879 7.487 END IONS BEGIN IONS TITLE=CCMSLIB00010145097 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=MCE-DRUG NAME=sulfamonomethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010145097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145097 SCANS=15373 68.049248 2.583 92.049271 34.271 107.085426 3.344 108.04422 57.380001 110.060013 4.981 126.066093 44.355 135.080353 4.871 156.011444 100.0 174.06636 2.472 188.012833 8.861 215.093491 23.917 281.072113 7.337 END IONS BEGIN IONS TITLE=CCMSLIB00010145098 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=MCE-DRUG NAME=sulfamonomethoxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)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=3 SPECTRUMID=CCMSLIB00010145098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145098 SCANS=15374 92.049332 9.326 108.044281 15.771 126.066116 31.003 135.080322 5.336 156.011429 100.0 188.01265 8.36 215.093262 20.641001 281.071899 52.546001 END IONS BEGIN IONS TITLE=CCMSLIB00010145099 PEPMASS=403.042 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=MCE-DRUG NAME=Roflumilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145099 SCANS=15375 46.754936 0.209 48.984032 0.971 51.004112 0.255 51.022984 1.119 53.002266 0.364 53.038631 15.197 55.017891 13.939 55.054264 12.99 57.01355 3.904 61.010506 0.41 61.979252 0.386 62.015141 0.507 63.022953 8.721 64.018227 0.754 71.01281 0.189 72.983955 8.391 79.017845 0.327 80.025635 0.186 81.033501 35.605999 81.035645 0.434 82.028755 0.379 83.02916 18.42 83.03138 0.233 90.010506 0.516 91.017876 10.206 91.054276 0.249 92.013054 0.214 94.02874 0.458 99.994858 1.614 101.002716 0.717 103.054268 0.297 107.012787 4.729 109.028458 6.547 115.054314 0.215 117.07 0.459 119.012833 4.296 119.024063 1.56 121.064919 0.33 127.03904 8.57 127.989861 0.308 128.997589 1.083 131.049225 0.249 137.023422 85.212997 137.025909 0.248 137.029602 0.617 137.031876 0.293 137.034576 17.708 137.037094 0.314 139.019302 0.213 145.064941 0.22 146.000427 7.288 149.715302 0.673 149.717972 0.359 153.034714 0.588 157.029694 2.854 163.966614 29.628 163.97467 0.213 167.014099 42.948002 167.02533 14.714 168.022324 0.211 171.061935 0.48 173.522736 0.952 173.52565 0.661 173.527328 0.663 187.007858 0.255 187.010376 0.672 187.012573 0.68 187.020355 100.0 187.028107 0.284 187.030563 0.791 188.962204 0.436 191.07045 0.527 199.056656 1.775 241.067429 41.039001 403.04245 2.289 END IONS BEGIN IONS TITLE=CCMSLIB00010145100 PEPMASS=403.042 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=MCE-DRUG NAME=Roflumilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145100 SCANS=15376 55.054207 8.278 61.010506 0.841 83.028954 2.128 109.028351 1.703 119.01281 1.705 127.039131 0.896 137.023331 44.070999 137.033417 1.209 153.034744 0.958 157.029739 1.755 163.966644 34.546001 167.014023 47.569 167.025482 6.489 173.528091 1.361 187.020447 100.0 188.962265 0.895 241.067474 84.231003 403.04245 4.698 END IONS BEGIN IONS TITLE=CCMSLIB00010145101 PEPMASS=403.042 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=MCE-DRUG NAME=Roflumilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145101 SCANS=15377 55.054123 8.278 61.010506 0.841 83.028954 2.128 109.028351 1.703 119.01281 1.705 127.039131 0.896 137.023331 44.070999 137.033417 1.209 157.029739 1.755 163.966537 6.524 167.014023 47.569 167.025482 6.489 173.527664 1.361 187.020416 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145102 PEPMASS=403.042 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=MCE-DRUG NAME=Roflumilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145102 SCANS=15378 55.05434 3.106 153.033966 0.958 163.966675 19.351999 167.01413 0.967 187.020477 100.0 188.962265 0.896 241.067505 65.617996 END IONS BEGIN IONS TITLE=CCMSLIB00010145103 PEPMASS=403.042 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=MCE-DRUG NAME=Roflumilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145103 SCANS=15379 55.054317 2.917 153.035568 1.066 163.96666 41.013 173.52861 1.338 187.020477 27.218 241.067444 100.0 403.04245 5.578 END IONS BEGIN IONS TITLE=CCMSLIB00010145104 PEPMASS=178.035 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=MCE-DRUG NAME=sulforaphane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145104 SCANS=15380 40.98735 0.041 43.955009 0.09 43.971691 0.072 44.97942 9.805 45.033581 0.069 45.98724 0.387 46.995026 1.55 53.038578 0.471 55.054234 18.51 55.056957 0.332 55.060329 0.125 56.964779 0.574 57.934727 0.138 58.932571 0.135 58.960842 0.059 58.995071 0.183 59.930119 0.111 59.960999 0.04 59.990284 0.675 60.957676 0.95 60.98653 0.064 61.010525 0.763 62.477692 0.1 62.989902 2.132 63.997688 0.899 64.985718 0.098 65.005501 0.907 65.993561 0.238 68.990974 0.046 69.486534 0.072 69.974663 0.045 69.989456 0.167 70.065079 0.232 70.484444 0.144 70.979065 0.115 70.982506 0.054 70.994949 0.916 71.482948 0.519 71.972534 0.046 71.983231 0.134 71.986069 0.126 71.990189 100.0 71.992554 0.965 71.994858 0.631 71.997337 0.693 71.999313 0.415 72.002129 0.186 73.06472 0.134 74.018456 0.584 76.02153 0.644 76.998161 0.248 77.005516 0.138 77.99614 0.388 78.491737 0.161 78.496353 0.078 78.968208 0.1 78.985847 0.055 78.99469 1.277 78.99704 0.069 79.021088 1.124 79.489723 0.291 79.984344 0.143 79.989914 0.049 80.049538 0.076 80.488258 0.881 81.016983 0.053 81.057251 0.364 85.010605 0.24 86.003456 1.099 86.005943 0.163 86.504974 0.133 87.001404 0.773 87.026283 0.205 87.496895 0.087 87.502548 0.158 87.999939 2.7 88.494972 0.088 89.041763 0.526 89.49353 0.26 91.021133 0.234 91.054253 0.056 92.47937 0.105 95.008713 0.314 96.006683 0.209 96.044144 0.087 97.005241 0.729 97.007629 0.059 97.010658 0.332 98.059929 0.554 99.991158 0.058 100.07563 0.306 100.486153 0.241 101.48465 0.903 101.998482 0.078 103.045021 0.885 106.999969 0.254 107.997803 0.484 108.493378 0.128 108.499451 0.052 108.996284 0.837 109.491394 0.825 109.985916 0.043 109.993156 0.213 110.489914 2.612 110.493431 0.046 114.012535 0.039 114.025673 0.077 114.028542 0.089 114.032478 0.321 114.037178 70.950996 114.040939 0.731 114.044754 0.827 114.047356 0.126 114.05127 0.511 114.055771 0.422 114.061226 0.179 114.066521 0.104 116.005165 0.498 116.052864 0.089 116.506363 0.336 117.003113 1.067 117.50457 0.344 118.001595 1.887 118.068535 2.345 118.496735 0.115 118.503052 0.089 119.001244 0.042 119.026718 0.226 119.047485 0.08 119.052521 14.149 119.057556 0.109 119.061165 0.098 119.495193 0.425 126.007889 0.102 127.00695 0.186 128.032104 0.467 136.501114 0.153 137.011597 0.128 138.998169 0.272 140.491348 0.14 146.006821 0.127 147.004898 0.161 147.506012 0.123 148.001358 0.52 148.518341 0.386 149.716248 0.088 151.998962 0.116 155.954926 0.161 156.974289 0.109 173.524887 0.063 174.985336 0.477 178.035858 2.083 183.000031 0.136 END IONS BEGIN IONS TITLE=CCMSLIB00010145105 PEPMASS=178.035 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=MCE-DRUG NAME=sulforaphane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145105 SCANS=15381 44.97929 2.549 45.987148 0.206 46.994946 1.951 53.038494 0.948 55.054115 25.302999 55.057236 0.667 55.060329 0.251 56.964649 0.612 57.934727 0.278 58.932571 0.272 59.930119 0.224 59.990139 0.175 60.957565 0.468 61.010506 1.535 62.989769 0.891 63.997581 1.263 65.005379 1.148 70.064964 0.468 70.994797 1.07 71.48278 0.18 71.990059 85.557999 71.994797 1.27 71.997253 1.394 71.999313 0.835 72.002129 0.373 73.06472 0.269 74.018272 0.369 76.021332 0.428 76.998039 0.499 77.996056 0.457 78.491539 0.289 78.994598 0.898 79.021049 2.263 80.488144 0.379 81.057106 0.442 85.010475 0.277 86.00341 2.211 86.504776 0.268 87.001328 1.319 87.026176 0.383 87.496895 0.174 87.502411 0.177 87.999817 2.895 89.041763 1.058 89.493484 0.256 91.020988 0.23 95.008652 0.631 96.006653 0.407 96.044144 0.174 97.005157 0.781 97.010483 0.243 98.059929 1.115 100.07563 0.617 101.484573 0.372 103.044792 0.31 106.999969 0.511 107.99778 0.974 108.493279 0.258 108.996239 1.684 109.491196 0.399 110.489876 0.86 114.037071 100.0 114.04512 1.664 114.051384 1.029 114.055771 0.849 114.061226 0.361 114.066521 0.21 116.005165 1.003 116.506363 0.677 117.003105 2.148 117.504517 0.691 118.001572 3.798 118.068459 1.594 118.503052 0.178 119.026718 0.455 119.052444 12.692 119.061165 0.197 126.007889 0.206 127.00695 0.373 128.032089 0.939 136.501114 0.307 137.011597 0.257 138.998169 0.547 140.491348 0.282 146.006821 0.255 147.004898 0.324 147.506012 0.248 148.001358 1.046 148.518341 0.777 151.998962 0.234 155.954926 0.323 156.974243 0.22 174.985367 0.96 178.035858 4.192 183.000031 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010145106 PEPMASS=178.035 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=MCE-DRUG NAME=sulforaphane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145106 SCANS=15382 44.97929 2.98 45.987148 0.241 46.994923 2.28 53.038483 1.107 55.054111 29.573999 55.057228 0.722 55.058838 0.532 55.060329 0.294 56.964649 0.715 57.934727 0.325 58.932571 0.318 59.930119 0.262 59.990139 0.204 60.957565 0.547 61.010513 1.794 62.989769 1.042 63.997581 1.476 65.005371 1.342 70.064934 0.311 70.994797 0.98 71.48278 0.21 71.990051 100.0 71.994797 1.485 71.997261 1.63 71.999313 0.976 72.002129 0.436 74.018272 0.431 76.02137 0.309 76.998039 0.583 77.996056 0.535 78.491539 0.338 78.994598 1.049 79.021042 1.643 80.488144 0.443 85.010391 0.324 86.00341 2.584 86.504776 0.314 87.001328 1.542 87.496895 0.204 87.502411 0.207 87.999817 3.384 89.493484 0.299 95.008652 0.738 96.006653 0.476 97.005157 0.912 100.075722 0.397 103.044716 0.363 110.489929 0.241 114.037102 2.307 137.011597 0.301 151.998962 0.273 156.974243 0.257 174.985367 1.123 END IONS BEGIN IONS TITLE=CCMSLIB00010145107 PEPMASS=178.035 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=MCE-DRUG NAME=sulforaphane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145107 SCANS=15383 55.054115 12.743 55.057247 0.318 55.058868 0.294 61.010498 1.092 65.005363 0.597 70.06498 0.468 70.994797 0.545 71.990105 7.24 76.021309 0.279 79.021049 2.21 81.057159 0.336 85.010643 0.187 87.026215 0.205 89.041779 1.058 96.044144 0.174 97.010551 0.22 98.059944 1.115 100.075554 0.473 107.000015 0.388 107.997803 0.692 108.996254 1.684 110.489937 0.323 114.037071 100.0 114.045135 1.664 114.051384 1.029 114.05574 0.849 114.06118 0.361 114.066521 0.21 116.005173 1.003 116.506165 0.484 117.003082 2.089 117.504509 0.623 118.001564 3.798 118.068443 1.594 118.503052 0.178 119.026588 0.455 119.052452 12.692 127.006973 0.373 128.032059 0.928 136.501114 0.307 138.998169 0.547 140.491348 0.282 146.006821 0.255 147.004898 0.324 147.506012 0.248 148.001953 1.046 148.518402 0.777 174.986008 0.183 178.035843 4.192 END IONS BEGIN IONS TITLE=CCMSLIB00010145108 PEPMASS=178.035 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=MCE-DRUG NAME=sulforaphane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCCCN=C=S INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145108 SCANS=15384 46.995171 0.22 53.038544 0.269 55.054119 25.768999 55.05724 0.771 55.058834 0.522 61.010502 1.702 65.005394 1.104 70.064957 0.482 70.994804 1.237 71.990082 17.361 71.994774 0.306 71.997223 0.303 73.06472 0.311 76.021317 0.495 79.021049 2.614 81.05706 0.511 85.010445 0.263 87.026161 0.442 89.041748 0.768 91.020988 0.266 97.010422 0.281 98.059906 0.679 100.075638 0.713 101.484573 0.43 103.044899 0.238 106.999939 0.591 107.997765 1.126 108.493279 0.298 108.996216 1.917 109.491196 0.461 110.489845 0.993 114.037071 100.0 114.045097 1.826 114.051392 0.943 114.055809 0.905 114.061279 0.333 116.005157 0.923 116.506508 0.782 117.003128 2.482 117.504517 0.799 118.001579 4.319 118.068474 1.535 119.026863 0.477 119.052429 14.301 119.061165 0.228 126.007889 0.238 127.006927 0.377 128.03212 1.085 148.000229 0.628 148.518112 0.257 155.954926 0.374 174.985031 0.409 178.035904 1.335 183.000031 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010145109 PEPMASS=133.097 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=MCE-DRUG NAME=D-ornithine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145109 SCANS=15385 41.038605 1.073 42.03381 0.144 43.041702 0.068 43.054256 1.734 44.049545 0.071 53.038559 0.338 55.054249 0.067 56.049519 0.072 68.049355 1.542 70.055298 0.051 70.058464 0.048 70.061279 0.109 70.064995 100.0 70.068321 1.246 70.071869 1.223 70.073814 0.687 70.076477 0.293 70.079094 0.137 71.04908 0.106 87.091614 0.18 97.075928 0.898 98.059982 0.094 115.086479 5.969 115.088524 0.057 115.094902 0.109 116.059853 0.113 116.062935 0.043 116.070473 32.317001 116.073181 0.136 116.075409 0.198 116.078651 0.516 116.08503 0.374 116.0895 0.288 116.09523 0.113 133.085648 0.094 133.097015 2.645 END IONS BEGIN IONS TITLE=CCMSLIB00010145110 PEPMASS=133.097 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=MCE-DRUG NAME=D-ornithine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145110 SCANS=15386 41.038498 0.742 42.033718 0.172 43.054138 0.669 53.038429 0.224 68.049217 1.532 70.064865 100.0 70.069252 1.86 70.0718 1.826 70.073814 1.026 70.076477 0.438 70.079094 0.205 71.04908 0.159 97.07576 0.382 115.086426 8.911 115.094902 0.163 116.059853 0.168 116.070381 48.241001 116.07856 0.77 116.08503 0.559 116.0895 0.43 116.09523 0.169 133.085648 0.14 133.097015 3.948 END IONS BEGIN IONS TITLE=CCMSLIB00010145111 PEPMASS=133.097 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=MCE-DRUG NAME=D-ornithine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145111 SCANS=15387 41.038498 0.742 42.033718 0.172 43.054138 0.669 53.038429 0.224 68.049217 1.532 70.06485 100.0 70.069214 1.86 70.071777 1.826 70.073784 1.026 70.076439 0.438 70.079094 0.205 71.049164 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010145112 PEPMASS=133.097 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=MCE-DRUG NAME=D-ornithine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145112 SCANS=15388 70.064888 100.0 70.069229 1.32 70.071854 1.972 70.073853 0.892 70.076447 0.414 71.049004 0.173 97.07579 0.403 115.086479 4.892 116.070427 33.129002 116.078339 0.563 116.089577 0.274 133.097107 1.131 END IONS BEGIN IONS TITLE=CCMSLIB00010145113 PEPMASS=133.097 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=MCE-DRUG NAME=D-ornithine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145113 SCANS=15389 70.064857 100.0 70.069336 1.881 70.07177 1.966 70.073822 0.943 70.076553 0.459 97.075737 0.549 115.086395 12.821 115.094902 0.234 116.059853 0.242 116.070351 69.413002 116.078712 1.108 116.08503 0.804 116.089462 0.619 116.09523 0.244 133.085648 0.201 133.097 5.681 END IONS BEGIN IONS TITLE=CCMSLIB00010145114 PEPMASS=293.098 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=MCE-DRUG NAME=EDTA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145114 SCANS=15390 41.026024 0.521 41.038559 0.581 42.033855 22.607 44.049526 0.996 45.03352 11.834 55.041626 1.576 56.049435 47.945 58.028725 3.29 58.065102 0.871 60.044304 13.729 68.049484 0.461 70.065063 2.685 74.059914 22.042 86.023582 0.416 86.059891 35.103001 86.062241 0.426 88.039169 18.128 101.047035 1.652 102.054817 7.703 104.070503 1.912 114.05484 28.32 132.065414 100.0 132.071213 0.807 149.707642 0.362 149.715363 1.693 149.717865 0.995 149.72316 0.56 149.731094 0.4 160.060349 84.399002 173.522171 0.681 173.524857 0.875 177.061188 1.471 247.093018 2.15 293.099243 7.3 END IONS BEGIN IONS TITLE=CCMSLIB00010145115 PEPMASS=293.098 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=MCE-DRUG NAME=EDTA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145115 SCANS=15391 42.033745 6.367 45.033401 3.068 56.049309 17.541 60.04417 7.812 74.059769 17.475 86.059769 23.752001 88.038986 4.591 102.054672 4.914 114.054749 6.693 132.065353 29.003 160.060333 100.0 173.5242 1.037 177.061188 1.743 247.093018 2.548 293.099243 8.649 END IONS BEGIN IONS TITLE=CCMSLIB00010145116 PEPMASS=293.098 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=MCE-DRUG NAME=EDTA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145116 SCANS=15392 42.033745 26.808001 45.033401 12.916 56.049309 73.851997 60.04417 32.889999 74.059769 73.572998 86.059769 100.0 88.039024 19.330999 102.054672 20.688 114.054749 28.179001 132.065369 62.776001 173.5242 4.365 END IONS BEGIN IONS TITLE=CCMSLIB00010145117 PEPMASS=293.098 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=MCE-DRUG NAME=EDTA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145117 SCANS=15393 132.065384 12.784 160.060379 100.0 177.061264 1.798 247.093124 2.628 293.099457 8.921 END IONS BEGIN IONS TITLE=CCMSLIB00010145118 PEPMASS=293.098 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=MCE-DRUG NAME=EDTA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145118 SCANS=15394 86.059845 1.113 88.03891 2.28 114.054749 2.43 132.065323 29.003 160.060303 100.0 177.061111 1.724 247.092834 1.37 293.098511 2.741 END IONS BEGIN IONS TITLE=CCMSLIB00010145119 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145119 SCANS=15395 41.038639 4.788 42.033886 0.81 43.041729 0.272 43.054279 9.728 44.049507 7.256 55.01783 6.047 55.054264 0.458 56.049362 0.909 58.065079 100.0 58.068157 1.837 71.085419 1.768 72.080719 0.396 73.028351 0.995 79.053993 0.578 86.059998 0.517 98.984161 1.439 100.111984 8.036 102.12764 18.142 106.065041 0.863 109.004875 0.837 114.127647 81.420998 114.132195 0.66 114.136047 0.656 120.08049 0.671 121.004776 1.684 134.059769 2.746 136.999863 0.446 140.143112 1.157 142.15889 9.733 149.715561 1.402 149.717865 0.375 156.138229 12.339 158.153793 5.846 173.520233 0.738 173.52243 0.694 173.52597 0.367 173.530014 0.554 174.148972 3.729 209.092743 0.88 220.110001 0.895 222.125427 8.303 232.037567 1.399 238.091873 0.579 238.114639 0.639 238.120422 72.169998 238.13475 0.459 240.135864 3.465 251.125839 0.636 320.102783 2.673 END IONS BEGIN IONS TITLE=CCMSLIB00010145120 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145120 SCANS=15396 43.054161 1.302 44.049381 4.61 55.0177 3.258 56.049362 1.435 58.064941 87.919998 58.068363 2.901 71.085175 1.24 79.053993 0.912 100.111855 3.273 102.127502 16.040001 106.065041 1.363 114.12748 53.98 114.136047 1.036 120.08049 1.059 121.004776 2.658 134.059769 4.336 140.143112 1.827 142.158707 10.53 156.138046 6.157 158.153656 9.23 173.520233 1.165 173.530014 0.875 174.148819 2.225 209.092743 1.39 222.125427 13.11 232.037567 2.209 238.091873 0.914 238.120422 100.0 240.135864 5.47 251.125839 1.004 320.102783 4.22 END IONS BEGIN IONS TITLE=CCMSLIB00010145121 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145121 SCANS=15397 43.054161 1.481 44.049381 5.243 55.0177 3.705 56.049362 1.633 58.064941 100.0 58.068363 3.3 71.085175 1.411 79.053993 1.038 100.111809 3.723 102.12751 18.243999 106.065254 1.55 114.127533 61.396 114.136047 1.178 120.080727 1.113 121.004791 3.023 134.05986 4.877 142.158936 1.6 173.520233 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010145122 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145122 SCANS=15398 58.064919 7.705 100.111977 1.579 102.127441 4.286 106.064781 1.383 114.127457 55.862 120.080276 1.334 121.004753 2.149 134.059875 5.461 140.143112 2.301 142.158752 13.264 156.138077 7.755 158.153732 11.626 173.530014 1.102 174.148819 2.803 209.092712 1.751 222.125366 5.959 232.037735 2.265 238.091873 1.151 238.120438 100.0 240.135361 2.147 END IONS BEGIN IONS TITLE=CCMSLIB00010145123 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145123 SCANS=15399 58.064926 1.09 114.127304 8.671 134.059494 2.859 142.158615 7.811 156.137924 1.514 158.15358 7.762 209.092773 1.1 222.125443 13.11 232.03743 2.209 238.120407 100.0 240.136017 5.47 251.125839 1.004 320.102783 4.22 END IONS BEGIN IONS TITLE=CCMSLIB00010145124 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145124 SCANS=15400 43.054157 1.481 44.049381 5.243 55.017704 3.705 56.049362 1.633 58.064938 100.0 58.068367 3.3 58.069969 2.174 71.085175 1.411 79.053993 1.038 100.111839 3.723 102.127502 18.243999 106.065254 1.55 114.12751 61.396 114.136047 1.178 121.004837 3.023 134.059906 4.877 142.158936 1.6 173.520233 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010145125 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145125 SCANS=15401 58.065037 7.705 100.111908 1.579 102.127579 4.286 106.064781 1.383 114.12764 55.862 121.004875 2.149 134.059906 5.461 140.143326 2.301 142.158951 13.264 156.138245 7.755 158.153931 11.626 174.148956 2.655 209.092712 1.751 222.125412 5.959 232.037735 2.265 238.120529 100.0 240.13559 2.147 END IONS BEGIN IONS TITLE=CCMSLIB00010145126 PEPMASS=320.102 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=MCE-DRUG NAME=Ibandronic Acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O INCHI=InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) INCHIAUX=MPBVHIBUJCELCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145126 SCANS=15402 58.064926 1.09 114.127296 8.671 134.059494 2.859 142.158661 7.811 156.137924 1.514 158.153595 7.762 209.092773 1.1 222.125504 13.11 232.03743 2.209 238.120499 100.0 240.136093 5.47 251.125839 1.004 320.102753 4.22 END IONS BEGIN IONS TITLE=CCMSLIB00010145132 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)c2c3sc4c(cccc4)n3c3nc(N4CCCN(C)CC4)ccc3c2=O)nc1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145132 SCANS=15408 70.065063 3.035 72.08046 14.094 149.705627 3.701 149.71344 7.417 149.715775 18.801001 149.717484 9.797 149.7202 5.279 149.728607 3.453 173.521515 9.862 173.52475 9.5 253.043259 3.989 280.054169 14.729 294.069733 5.618 365.143127 13.62 391.122345 67.111 409.132965 100.0 514.203247 38.404999 END IONS BEGIN IONS TITLE=CCMSLIB00010145133 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)c2c3sc4c(cccc4)n3c3nc(N4CCCN(C)CC4)ccc3c2=O)nc1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145133 SCANS=15409 72.080353 14.094 173.521561 9.862 365.143158 13.62 391.122742 47.796001 409.133392 100.0 514.203247 38.404999 END IONS BEGIN IONS TITLE=CCMSLIB00010145134 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)c2c3sc4c(cccc4)n3c3nc(N4CCCN(C)CC4)ccc3c2=O)nc1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145134 SCANS=15410 72.080353 14.094 173.521423 8.05 365.143127 13.62 391.122345 47.796001 409.132965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145135 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)c2c3sc4c(cccc4)n3c3nc(N4CCCN(C)CC4)ccc3c2=O)nc1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145135 SCANS=15411 173.521667 19.103001 365.143219 12.017 391.123627 40.255001 409.134186 100.0 514.203247 74.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010145136 PEPMASS=514.202 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=MCE-DRUG NAME=CX-5461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)c2c3sc4c(cccc4)n3c3nc(N4CCCN(C)CC4)ccc3c2=O)nc1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145136 SCANS=15412 365.143219 12.017 391.123688 40.255001 409.134308 100.0 514.203247 74.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010145137 PEPMASS=121.076 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=MCE-DRUG NAME=benzamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccccc1 INCHI=InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145137 SCANS=15413 41.038654 0.435 42.033913 0.118 43.029022 0.409 44.979324 0.09 45.987114 0.094 46.994919 1.019 47.994312 0.201 47.99826 0.248 49.007336 0.024 50.015179 1.305 51.01889 0.034 51.022968 42.115002 51.025318 0.096 51.027328 0.036 52.018375 0.032 53.038609 2.641 55.017879 0.313 56.964771 0.058 61.010521 0.418 62.009895 0.132 62.013859 0.367 62.018208 0.118 62.98975 0.181 63.017838 0.05 63.021721 0.12 63.997585 2.945 64.00135 0.058 64.996979 0.593 65.000969 0.834 65.038567 0.43 66.046394 0.08 67.054207 0.617 75.022926 0.093 76.030891 0.042 77.031006 0.022 77.03376 0.044 77.038559 36.312 77.040627 0.702 77.043198 0.07 77.045578 0.024 77.050186 0.02 78.491791 0.075 79.021049 4.415 79.026085 0.091 79.029358 0.064 80.020287 0.988 80.024467 3.436 81.033478 0.125 86.003342 0.066 94.041336 0.087 95.008698 0.22 95.03878 0.023 95.041351 0.073 95.044785 0.118 95.049103 32.73 95.052086 0.494 95.05542 0.373 95.059776 0.248 95.063164 0.204 95.067154 0.078 97.053444 0.05 103.041626 0.074 104.014503 0.05 104.02002 0.024 104.029518 0.029 104.032822 0.173 104.035431 0.049 104.041 0.101 104.044098 0.211 104.047295 0.096 104.049423 100.0 104.052948 1.047 104.056259 0.842 104.059319 0.064 104.062195 0.494 104.065689 0.398 104.070389 0.17 104.074699 0.078 105.044701 4.51 105.048317 0.06 106.041733 0.022 106.516647 0.069 121.075943 30.341 121.084435 0.465 121.096405 0.253 121.10244 0.093 122.060066 0.17 END IONS BEGIN IONS TITLE=CCMSLIB00010145138 PEPMASS=121.076 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=MCE-DRUG NAME=benzamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccccc1 INCHI=InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145138 SCANS=15414 42.033859 0.109 43.029022 0.948 44.979324 0.21 45.987114 0.217 46.994919 2.363 47.994312 0.467 47.99826 0.574 51.022858 3.694 53.038483 3.036 55.017937 0.11 56.964771 0.136 61.010521 0.971 62.009895 0.307 62.013859 0.852 62.018208 0.274 62.98975 0.421 63.017838 0.116 63.021721 0.279 63.997585 6.832 64.00135 0.134 64.996979 1.376 65.000969 1.935 67.05407 0.14 77.033562 0.101 77.038406 9.539 77.043373 0.123 78.491791 0.174 79.021049 10.242 79.026085 0.211 79.029358 0.148 80.020287 2.291 80.024467 7.971 81.033318 0.197 86.003342 0.153 95.008698 0.51 95.041008 0.17 95.04895 48.976002 95.055527 0.866 95.059776 0.575 95.063164 0.473 95.067154 0.18 97.053513 0.117 103.041237 0.115 104.014503 0.116 104.03286 0.402 104.040054 0.235 104.049332 100.0 104.056503 1.953 104.062057 1.146 104.065567 0.923 104.070297 0.394 104.074699 0.181 105.044563 7.939 106.516647 0.16 121.075943 70.389 121.084435 1.079 121.096405 0.586 121.10244 0.215 122.060066 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010145139 PEPMASS=121.076 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=MCE-DRUG NAME=benzamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccccc1 INCHI=InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145139 SCANS=15415 42.033859 0.215 43.029022 1.866 44.979324 0.413 45.987114 0.427 46.994915 4.652 47.994324 0.92 47.998253 1.131 51.022846 7.271 53.038479 5.977 55.017937 0.216 56.964729 0.257 61.01049 1.221 62.009926 0.357 62.013889 0.89 62.018223 0.526 62.989769 0.829 63.021709 0.301 63.997581 12.216 64.001373 0.242 64.996979 2.555 65.000969 3.229 67.05407 0.276 77.038383 18.777 77.043373 0.242 78.491844 0.342 79.021065 1.959 80.020279 0.469 80.024475 1.408 81.033318 0.388 95.041008 0.335 95.048943 96.408997 95.055542 1.705 95.059746 1.132 95.063179 0.93 95.067154 0.355 97.053513 0.23 104.049316 100.0 104.056541 1.839 104.062035 1.043 104.065575 0.924 104.070137 0.356 105.044563 15.629 121.076057 0.558 122.060539 0.204 END IONS BEGIN IONS TITLE=CCMSLIB00010145140 PEPMASS=121.076 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=MCE-DRUG NAME=benzamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccccc1 INCHI=InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145140 SCANS=15416 61.010578 0.512 62.01001 0.138 62.01384 0.451 63.997616 0.675 64.996971 0.21 65.000893 0.192 77.039139 0.238 79.021049 14.551 79.026085 0.3 79.029358 0.21 80.020302 3.255 80.024467 11.324 95.008698 0.724 95.048889 0.285 104.014503 0.165 104.049355 73.445999 104.056473 1.336 104.062065 0.938 104.065506 0.642 104.070457 0.271 106.516647 0.227 121.075943 100.0 121.084435 1.533 121.096405 0.833 121.10244 0.305 122.060013 0.559 END IONS BEGIN IONS TITLE=CCMSLIB00010145141 PEPMASS=121.076 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=MCE-DRUG NAME=benzamidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N)c1ccccc1 INCHI=InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145141 SCANS=15417 43.029022 0.547 45.987114 0.146 46.99493 0.874 47.994293 0.21 47.998276 0.214 51.022961 0.428 53.038486 1.11 56.964809 0.136 61.010521 0.971 62.009838 0.307 62.013851 0.852 62.018196 0.274 62.989716 0.228 63.017838 0.116 63.021729 0.279 63.997589 6.832 64.001335 0.134 64.996971 1.376 65.000977 1.935 77.033562 0.101 77.038429 2.929 78.491737 0.164 79.021034 3.171 80.020256 0.729 80.024467 2.624 86.003342 0.153 95.048973 17.771 95.055473 0.341 95.059868 0.207 95.063126 0.163 103.041237 0.115 104.03286 0.402 104.040054 0.235 104.049324 100.0 104.056496 1.953 104.062065 1.146 104.065598 0.923 104.07029 0.394 104.074699 0.181 105.044563 3.022 121.075966 3.359 122.059937 0.21 END IONS BEGIN IONS TITLE=CCMSLIB00010145147 PEPMASS=148.06 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=MCE-DRUG NAME=DL-Glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHIAUX=WHUUTDBJXJRKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145147 SCANS=15423 41.03857 6.935 41.040592 0.261 42.03384 0.754 43.041691 0.557 44.01313 0.248 44.979301 1.972 45.987103 1.726 46.994923 7.303 46.998543 0.186 47.966469 0.084 47.982838 0.18 48.002762 0.347 48.990635 0.689 54.033802 0.087 55.01783 0.656 56.049393 39.18 56.05238 1.23 56.05574 0.375 57.03334 0.717 57.05732 0.174 57.934692 11.133 57.937946 0.345 58.932549 2.352 58.942585 0.094 59.929996 0.622 59.940308 0.361 61.010532 2.99 61.927601 0.516 62.018372 12.461 62.021896 0.217 62.02412 0.238 62.989769 8.149 62.99358 0.179 63.006321 0.276 63.021725 0.154 63.997711 0.21 64.014076 0.933 64.985634 0.154 66.033798 0.092 71.012352 0.245 72.958107 0.355 73.929497 0.215 73.955887 0.405 74.023338 0.245 74.927376 0.957 74.937378 1.539 75.935204 1.586 75.94529 0.866 76.943161 0.086 76.95311 0.131 77.950851 0.243 78.013268 6.942 79.016685 0.09 79.021072 12.778 79.029396 0.242 80.009209 0.153 80.024612 0.197 81.016869 0.56 84.032959 0.069 84.041382 0.282 84.044281 100.0 84.046799 1.188 84.049614 1.631 84.053436 1.312 84.055923 0.937 84.059517 0.367 84.062782 0.199 85.02829 2.392 85.052238 0.125 90.91452 0.815 91.912338 0.688 91.966286 0.226 92.947807 0.621 93.945671 1.213 93.95565 0.379 101.906799 1.036 102.054871 31.304001 102.061829 0.496 102.06707 0.398 102.070564 0.262 102.904633 0.826 102.914612 2.021 103.922432 0.271 104.900414 0.084 104.920296 0.318 104.930199 0.077 105.945877 0.08 106.916046 0.103 106.981232 0.23 107.480164 0.149 108.925133 0.755 109.922958 0.403 111.956314 0.302 115.986275 2.555 116.485329 1.023 117.47982 0.075 117.482964 0.269 118.909599 0.205 119.907326 0.764 119.917389 0.245 121.933121 0.304 122.930862 0.372 124.991585 9.124 125.4907 4.265 126.488556 1.336 126.988487 0.251 127.494247 0.197 127.993614 0.165 130.049866 32.230999 130.055664 0.207 130.058899 0.446 130.086014 0.07 131.034042 0.489 133.997009 1.722 135.948822 0.099 136.499664 0.509 136.920197 2.545 136.998886 0.387 137.917953 1.199 137.92807 1.007 138.935745 1.343 148.060547 11.641 148.978668 0.301 149.715759 0.223 151.943726 1.603 152.941406 1.892 152.951599 3.631 153.948959 1.036 153.959366 6.977 154.931213 0.442 154.961609 0.116 155.928741 0.684 155.955078 0.299 156.946259 0.472 157.952194 0.345 163.95491 0.252 169.954117 0.076 170.952164 0.784 170.962036 0.486 171.9599 0.17 173.524109 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010145148 PEPMASS=148.06 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=MCE-DRUG NAME=DL-Glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHIAUX=WHUUTDBJXJRKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145148 SCANS=15424 41.038464 6.935 41.040592 0.261 42.033688 0.191 44.979218 1.972 45.987053 1.726 46.994862 7.303 46.998543 0.186 47.982838 0.18 48.002705 0.347 48.990635 0.689 55.0177 0.178 56.049274 39.18 56.052479 1.23 56.05574 0.375 57.033268 0.717 57.934566 10.724 57.937946 0.345 58.932442 2.352 59.929966 0.622 59.940243 0.361 61.01046 2.99 61.927563 0.516 62.018318 12.461 62.021896 0.217 62.02412 0.238 62.989681 8.149 62.99358 0.179 63.006321 0.276 63.021675 0.154 64.014076 0.933 64.985634 0.154 71.012352 0.245 72.957954 0.251 73.929298 0.16 73.955788 0.405 74.023338 0.245 74.927269 0.957 74.937233 1.078 75.935074 1.586 75.945267 0.52 77.950737 0.243 78.013214 6.942 79.021057 12.778 79.029396 0.242 80.009209 0.153 80.024612 0.197 81.016869 0.56 84.04422 100.0 84.04966 1.631 84.053345 1.312 84.055923 0.937 84.059517 0.367 84.062782 0.199 85.028244 2.273 90.914322 0.51 91.912247 0.688 91.966286 0.226 92.947746 0.621 93.945633 1.213 93.95565 0.379 102.054863 31.304001 102.061829 0.496 102.06707 0.398 102.070564 0.262 103.922356 0.123 106.981232 0.23 107.480164 0.149 108.925056 0.606 109.92292 0.403 111.956314 0.302 115.986282 2.555 116.485329 1.023 117.482964 0.269 119.907242 0.504 121.933212 0.304 122.930847 0.372 124.9916 9.124 125.490723 4.265 126.488556 1.336 126.988487 0.251 127.494247 0.197 127.993614 0.165 130.049896 32.230999 130.058899 0.446 131.034042 0.489 133.997025 1.722 136.499664 0.509 136.920334 1.307 136.998886 0.387 137.917908 0.435 137.928299 0.701 138.935623 0.951 148.060547 11.641 148.978668 0.301 151.943878 1.37 152.941238 0.665 152.951675 3.631 153.948868 1.036 153.959579 6.017 154.931351 0.442 154.960983 0.116 155.928818 0.684 155.955078 0.299 156.946182 0.472 157.952194 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010145149 PEPMASS=148.06 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=MCE-DRUG NAME=DL-Glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHIAUX=WHUUTDBJXJRKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145149 SCANS=15425 41.03846 17.700001 41.040592 0.666 42.033688 0.487 44.979206 5.034 45.987022 4.404 46.994843 18.641001 46.998543 0.475 47.982838 0.459 48.00264 0.887 48.990635 1.758 55.0177 0.456 56.049263 100.0 56.052479 3.14 56.054131 2.186 56.05574 0.956 56.057583 0.493 57.03326 1.83 57.934563 27.372 57.937946 0.882 57.939552 0.633 58.932442 6.002 59.929966 1.588 59.940243 0.922 61.010395 7.632 61.927563 1.317 62.018215 13.223 62.989647 20.799999 62.99358 0.458 63.006298 0.704 64.013931 1.151 64.985634 0.394 71.012352 0.626 72.957954 0.641 73.929298 0.409 73.955788 1.033 74.023338 0.626 74.927269 2.443 74.937233 2.752 75.935074 4.048 75.945183 1.327 77.950737 0.62 78.013077 4.05 79.020851 0.386 84.04406 94.668999 84.049805 2.388 84.053032 1.601 84.055809 0.902 85.028076 2.271 90.914322 1.301 91.912247 1.756 91.966286 0.577 92.947746 1.585 93.945633 3.097 93.955589 0.967 102.054695 0.58 108.924957 1.547 109.922867 1.029 111.956314 0.772 119.907242 1.287 136.920105 0.639 137.91777 0.865 137.928116 1.003 138.935623 2.428 153.959122 1.391 155.928528 0.584 156.946182 1.206 END IONS BEGIN IONS TITLE=CCMSLIB00010145150 PEPMASS=148.06 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=MCE-DRUG NAME=DL-Glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHIAUX=WHUUTDBJXJRKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145150 SCANS=15426 41.038559 0.31 45.987087 0.487 46.994926 0.625 56.049377 1.551 61.010525 1.323 62.018337 10.061 62.989761 1.07 64.014122 0.938 78.013206 5.774 79.021042 16.681 79.029396 0.316 80.009232 0.198 80.024513 0.257 81.016838 0.731 84.04422 100.0 84.049736 1.836 84.05336 1.712 84.055893 0.847 84.059441 0.416 85.028267 1.964 102.054802 40.866001 102.061829 0.648 102.06707 0.52 102.070374 0.342 106.981232 0.3 107.480164 0.194 115.986282 3.335 116.485329 1.336 117.482964 0.351 122.930519 0.2 124.991547 11.911 125.490677 5.568 126.488579 1.744 126.988251 0.327 127.494247 0.258 127.993614 0.216 130.04982 42.076 130.058899 0.582 131.033951 0.638 133.996735 0.672 136.499649 0.665 136.920197 0.811 136.998871 0.505 137.917969 0.301 137.928299 0.315 148.060486 15.197 148.978668 0.393 151.943695 1.373 152.94133 0.868 152.951584 4.74 153.948868 1.353 153.959442 4.174 155.929001 0.318 157.951859 0.363 END IONS BEGIN IONS TITLE=CCMSLIB00010145151 PEPMASS=148.06 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=MCE-DRUG NAME=DL-Glutamic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHIAUX=WHUUTDBJXJRKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145151 SCANS=15427 44.979382 0.151 45.987114 0.633 46.994942 1.138 48.002865 0.142 56.049381 2.401 57.033325 0.109 57.934742 0.203 61.010525 2.028 62.018353 12.461 62.021896 0.217 62.02412 0.238 62.989784 2.001 63.006355 0.18 63.021675 0.154 64.014114 0.933 75.94561 0.131 78.013252 6.942 79.021095 6.644 80.009178 0.153 80.024788 0.111 81.016907 0.431 84.044273 100.0 84.049515 1.631 84.053482 1.307 84.055992 0.937 84.059586 0.367 84.062782 0.199 85.028297 2.273 93.955833 0.134 102.054939 26.409 102.070778 0.244 103.922356 0.123 108.925323 0.235 109.923126 0.109 121.933212 0.304 122.930984 0.372 124.991722 3.683 125.490814 2.298 126.48851 0.797 126.988914 0.137 130.050018 17.473 131.034164 0.38 133.997116 1.722 136.49968 0.429 136.920441 1.307 136.998917 0.263 137.917969 0.435 137.928406 0.701 148.06076 3.665 151.944016 1.37 152.941101 0.402 152.951889 1.5 153.959686 6.017 154.931351 0.442 154.960983 0.116 155.928848 0.684 155.955078 0.299 157.952454 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010145157 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145157 SCANS=15433 42.033726 1.485 44.04686 0.975 44.049366 100.0 44.05162 3.899 44.053925 0.998 46.065018 0.574 52.940128 0.187 58.93264 0.456 59.940483 0.35 61.010551 0.656 63.006493 0.14 63.997723 0.341 65.993507 0.292 69.942802 0.274 79.021088 1.286 81.016846 0.91 91.054123 0.309 137.954269 1.082 139.950104 0.789 141.069885 0.191 147.95668 0.226 149.714767 0.55 149.717484 0.433 155.947876 0.363 155.965134 0.439 157.961533 0.357 173.523712 0.585 173.52626 0.337 175.951614 0.148 178.077988 0.623 189.070084 0.139 191.085541 0.515 193.962692 0.708 194.970291 0.611 199.954941 0.568 200.062134 0.22 201.069931 0.295 201.951141 0.643 202.077789 1.04 203.085678 0.76 204.093521 0.933 219.117035 2.208 238.960693 0.311 262.159271 29.046 END IONS BEGIN IONS TITLE=CCMSLIB00010145158 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145158 SCANS=15434 42.033726 1.485 44.04686 0.975 44.049366 100.0 44.05162 3.899 44.053925 0.998 46.065018 0.574 61.010502 0.656 79.021011 1.286 81.016747 0.91 91.054039 0.309 137.954239 1.082 139.950104 0.789 155.947876 0.363 155.965134 0.439 157.961533 0.357 173.523392 0.297 173.52626 0.337 178.078247 0.351 193.962921 0.708 194.970291 0.611 199.954941 0.568 201.951141 0.643 204.093369 0.558 219.11702 1.651 238.960693 0.311 262.159271 29.046 END IONS BEGIN IONS TITLE=CCMSLIB00010145159 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145159 SCANS=15435 42.03373 1.591 44.049381 100.0 44.051624 3.808 44.052711 2.529 44.053913 1.069 46.065136 0.351 61.010502 0.703 79.021011 1.378 81.016747 0.975 91.054039 0.331 137.95343 0.333 173.526657 0.331 178.078247 0.376 204.093369 0.598 END IONS BEGIN IONS TITLE=CCMSLIB00010145160 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145160 SCANS=15436 42.033737 0.847 44.049397 100.0 44.051617 3.595 44.052746 2.201 44.053909 0.985 46.065025 0.574 137.954453 1.082 139.950104 0.789 155.947876 0.363 155.964783 0.439 157.961533 0.357 173.525894 0.337 193.962784 0.708 219.117111 1.298 262.159668 3.504 END IONS BEGIN IONS TITLE=CCMSLIB00010145161 PEPMASS=262.159 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=MCE-DRUG NAME=Setiptiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145161 SCANS=15437 42.033699 0.888 44.04686 1.241 44.049305 100.0 44.051624 4.962 44.05267 3.265 44.053959 0.911 46.064934 0.676 137.9543 0.377 155.96553 0.503 173.523392 0.379 193.963211 0.397 194.970291 0.778 199.954941 0.723 201.951141 0.818 219.116959 2.102 238.960693 0.396 262.15921 36.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010145162 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145162 SCANS=15438 40.912449 0.345 40.9146 0.238 41.038651 3.918 42.03389 3.369 43.04171 3.386 43.054291 4.78 44.049496 0.629 45.266533 0.245 50.015144 0.232 51.022999 0.446 56.049473 3.652 57.057316 0.332 58.061214 0.225 58.065075 47.200001 58.068233 0.932 58.071701 0.386 74.015114 0.47 75.022942 0.487 76.030754 0.7 77.038582 0.964 78.046417 0.912 86.096161 1.234 87.022865 0.113 95.049149 0.911 98.015144 0.727 99.022926 0.514 100.030701 0.217 100.112038 55.945 100.115044 0.497 100.11795 0.359 100.12394 0.372 100.127441 0.499 102.046432 2.116 105.033592 0.118 105.044754 0.205 110.015015 0.14 111.023148 0.137 115.054337 0.112 122.01503 0.189 124.030754 0.146 125.038589 0.778 126.046425 3.368 127.054237 0.906 145.064789 1.525 149.038666 0.35 149.702499 0.189 149.709076 0.305 149.712845 0.192 149.715576 0.663 149.718613 0.154 149.720856 0.291 149.728394 0.222 149.734177 0.107 150.042877 0.135 150.046463 6.955 151.054276 3.346 152.055222 0.21 152.062042 28.271 152.064758 0.497 152.068542 0.224 153.069839 0.582 155.049133 0.201 155.060349 0.874 169.064896 2.826 173.517105 0.225 173.519226 0.229 173.522141 0.278 173.524689 0.346 173.527969 0.318 176.062195 0.132 178.077881 0.516 179.060516 0.435 180.057114 0.759 181.027573 0.542 181.034866 0.434 181.046219 0.226 181.052765 0.292 181.055344 0.767 181.057541 0.265 181.060059 0.113 181.064896 100.0 181.069916 0.127 181.073196 0.662 181.077042 0.374 181.079422 0.159 181.094971 0.363 181.102585 0.582 205.064926 0.148 207.080658 2.52 208.088486 1.336 223.112061 4.01 253.086182 2.781 324.159149 0.309 326.130829 0.259 326.175293 7.695 368.222198 15.553 END IONS BEGIN IONS TITLE=CCMSLIB00010145163 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145163 SCANS=15439 40.912449 0.46 40.9146 0.317 41.038567 0.349 42.03376 0.525 43.041622 0.347 43.054127 0.356 44.0494 0.435 45.266907 0.3 56.049313 1.137 58.061214 0.3 58.06496 42.852001 58.068417 1.242 58.071701 0.515 86.096161 1.644 100.112007 74.568001 100.11837 0.478 100.12394 0.496 100.127441 0.665 173.517105 0.3 173.519226 0.306 173.527969 0.424 181.027573 0.723 181.034866 0.579 181.046219 0.301 181.064957 100.0 181.094971 0.484 181.102585 0.775 208.088806 0.346 223.112289 2.166 253.086182 3.707 324.159149 0.411 326.130829 0.345 326.175476 10.257 368.222198 20.73 END IONS BEGIN IONS TITLE=CCMSLIB00010145164 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145164 SCANS=15440 41.038567 0.349 42.03376 0.525 43.041622 0.347 43.054127 0.356 44.0494 0.435 45.266907 0.3 56.049313 1.137 58.061214 0.3 58.064903 42.852001 58.068417 1.242 58.071701 0.515 86.0961 1.644 100.111809 25.455999 100.119278 0.308 100.123375 0.33 173.527969 0.424 181.027496 0.723 181.034866 0.579 181.064896 100.0 181.094971 0.484 181.10257 0.775 208.088806 0.346 223.112473 1.567 END IONS BEGIN IONS TITLE=CCMSLIB00010145165 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145165 SCANS=15441 58.065166 13.152 86.096512 0.415 100.112068 100.0 100.124504 0.665 100.127441 0.892 173.519226 0.41 181.02771 0.534 181.065033 72.683998 181.102615 0.515 223.112198 2.905 253.086243 2.825 324.159149 0.552 326.175446 13.755 368.222321 4.203 END IONS BEGIN IONS TITLE=CCMSLIB00010145166 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145166 SCANS=15442 40.912449 1.14 40.9146 0.785 58.065128 3.925 100.112022 100.0 100.11779 1.184 100.123619 0.756 173.517105 0.742 181.046219 0.745 181.065063 39.669998 223.112167 2.104 253.086151 9.176 326.130829 0.854 326.175507 24.999001 368.222168 51.314999 END IONS BEGIN IONS TITLE=CCMSLIB00010145167 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145167 SCANS=15443 41.038574 0.3 42.033775 0.525 44.0494 0.435 45.266907 0.3 56.049297 1.137 58.061214 0.3 58.064911 42.852001 58.068428 1.242 58.070026 1.004 58.071701 0.515 86.096069 1.644 100.111816 25.455999 100.119278 0.308 100.123375 0.33 173.527969 0.424 181.027512 0.723 181.034866 0.579 181.064911 100.0 181.094971 0.484 181.102539 0.775 208.088806 0.346 223.112564 1.567 END IONS BEGIN IONS TITLE=CCMSLIB00010145168 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145168 SCANS=15444 58.065159 13.152 86.096512 0.415 100.112076 100.0 100.124504 0.665 100.127419 0.892 181.02771 0.534 181.065094 72.683998 181.102615 0.515 223.112411 2.905 253.086426 2.825 324.159149 0.552 326.17569 13.755 368.222534 4.203 END IONS BEGIN IONS TITLE=CCMSLIB00010145169 PEPMASS=368.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=propantheline [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C INCHI=InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 INCHIAUX=VVWYOYDLCMFIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145169 SCANS=15445 40.91246 1.14 40.9146 0.785 58.065125 3.925 100.112038 100.0 100.123619 0.756 173.517105 0.742 181.065094 39.669998 223.112106 2.104 253.086273 9.176 326.130829 0.854 326.175537 24.999001 368.222229 51.314999 END IONS BEGIN IONS TITLE=CCMSLIB00010145170 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145170 SCANS=15446 41.026119 0.106 41.038689 0.163 42.03159 0.117 42.033897 68.946999 42.036182 0.339 43.041733 0.138 44.979431 2.184 45.98724 0.075 46.995075 0.176 51.022987 0.183 52.018238 2.345 52.030819 0.163 53.038647 1.196 54.010056 0.075 54.033875 16.591999 54.035912 0.079 54.046455 0.076 55.041729 0.744 55.054291 1.034 56.049549 0.072 57.987148 0.06 58.995052 1.374 60.986511 0.3 61.010632 2.208 62.018463 0.265 63.942322 0.451 63.997772 0.922 65.038612 4.033 66.033859 0.103 66.04641 0.17 67.041687 0.064 68.0495 0.461 68.979362 0.142 69.044769 0.178 69.05732 0.399 69.987183 0.085 70.995026 4.348 72.002846 2.427 73.010696 0.368 78.033867 0.406 78.997055 0.264 79.021179 1.669 79.041672 0.066 80.049461 4.774 80.945045 2.596 81.037201 0.058 81.041924 0.206 81.044685 53.279999 81.046928 0.741 81.049683 0.411 81.053123 0.419 81.056763 0.427 81.952873 0.285 82.065178 0.187 84.002861 0.224 85.010666 1.886 86.018501 1.502 87.026344 0.249 93.0448 0.303 94.995026 0.102 95.06041 0.592 96.002869 0.181 96.044418 0.182 97.007584 0.106 97.010704 0.347 98.005966 0.687 98.955643 0.651 99.026344 1.931 99.96347 0.071 105.0448 0.108 112.021622 12.996 112.0252 0.13 113.024704 0.154 113.027214 0.054 113.029404 36.067001 113.033005 0.293 113.035408 0.129 113.038818 0.12 114.037262 0.95 116.966164 1.306 122.050377 0.418 122.057388 0.077 122.066109 0.611 122.071243 100.0 122.075455 0.813 122.079041 1.592 122.087402 0.626 122.091927 0.734 122.097923 0.277 122.103714 0.144 126.031776 0.077 126.037262 13.4 126.042633 0.095 126.93277 0.125 126.950638 0.051 127.926918 0.092 142.950378 2.046 144.03363 0.068 144.039215 0.175 144.042236 0.404 144.047852 69.306 144.054642 0.584 144.058151 0.293 144.063797 0.061 144.074478 0.164 144.943527 0.073 144.961029 0.145 146.959 0.242 149.71315 0.056 149.715866 0.227 149.717758 0.089 158.963547 0.149 160.979294 0.054 161.95079 0.07 173.522964 0.131 173.525024 0.103 176.96994 0.949 176.974228 0.501 186.940384 0.45 186.953979 0.295 186.958038 0.348 204.96489 2.719 264.969452 0.264 265.11264 1.38 END IONS BEGIN IONS TITLE=CCMSLIB00010145171 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145171 SCANS=15447 42.03159 0.142 42.033787 15.77 42.035992 0.411 52.018078 0.327 54.033718 2.882 61.010506 1.032 62.018333 0.144 65.038597 0.151 79.021027 0.938 80.049294 3.232 80.944878 0.33 81.04454 30.716999 81.049805 0.498 81.053146 0.508 81.05574 0.39 85.010475 0.21 95.060295 0.386 98.955864 0.135 99.026161 0.37 112.021576 0.307 113.029236 4.348 113.038818 0.145 114.03714 0.251 116.966103 1.582 122.050377 0.507 122.071152 100.0 122.079254 1.929 122.087517 0.759 122.091927 0.889 122.097923 0.336 122.103714 0.174 126.037132 3.164 142.950317 0.407 144.047791 27.226 144.058105 0.354 144.074478 0.199 173.522537 0.158 176.970917 0.449 186.940384 0.545 186.956863 0.346 204.965286 2.112 264.969452 0.32 265.11264 1.671 END IONS BEGIN IONS TITLE=CCMSLIB00010145172 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145172 SCANS=15448 42.03159 0.423 42.033779 47.035 42.035992 1.226 42.036953 1.042 52.018078 0.976 54.033718 8.596 61.010517 3.077 62.018311 0.429 65.038597 0.451 79.021027 2.798 80.049294 9.641 80.944878 0.984 81.04454 91.614998 81.049805 1.485 81.053146 1.515 81.05574 1.164 85.010475 0.626 95.060295 1.152 98.955864 0.403 99.026161 1.105 112.021576 0.916 113.029236 12.968 113.038818 0.433 114.03714 0.748 116.966103 4.718 122.071175 100.0 122.079605 1.578 122.087318 0.907 122.091782 0.866 126.037132 9.437 142.950302 0.801 144.047806 41.326 144.058121 0.424 176.971848 1.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145173 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145173 SCANS=15449 42.034054 0.198 81.044571 0.694 122.071144 100.0 122.079399 1.844 122.087547 0.773 122.091949 0.918 122.098053 0.347 122.103775 0.18 142.950378 0.213 144.047775 28.142 144.05809 0.366 144.074814 0.205 176.969955 0.203 186.940262 0.563 186.956863 0.358 204.965149 2.183 264.969452 0.331 265.11264 1.728 END IONS BEGIN IONS TITLE=CCMSLIB00010145174 PEPMASS=265.112 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=MCE-DRUG NAME=thiamine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145174 SCANS=15450 42.033974 0.315 61.010483 0.402 62.018356 0.143 81.044563 1.451 122.050377 0.507 122.071152 100.0 122.079018 1.929 122.08757 0.759 122.091942 0.877 122.097794 0.336 122.103645 0.169 142.950302 0.407 144.047806 25.825001 144.074051 0.152 173.522537 0.158 176.969986 0.248 186.940674 0.232 204.965424 2.107 265.11264 0.342 END IONS BEGIN IONS TITLE=CCMSLIB00010145175 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145175 SCANS=15451 41.26791 0.195 42.033916 0.409 50.015167 0.547 51.022995 9.197 52.018246 0.231 52.030807 0.15 53.002254 1.937 53.038635 0.579 59.02919 0.417 65.038597 3.934 67.041672 0.115 67.054245 0.264 68.049484 0.127 69.013504 1.452 71.029167 0.933 74.015106 9.926 75.018265 0.1 75.022942 63.348999 75.025429 0.57 77.038605 0.121 78.033836 17.927 78.036041 0.318 79.017853 0.269 79.041656 0.193 80.049454 0.674 81.057419 0.094 85.044823 0.265 93.033531 2.404 93.057335 0.261 94.06514 6.855 95.029198 7.995 95.049156 0.275 95.06041 0.75 96.044395 30.344999 96.047203 0.4 99.024078 0.136 104.049515 0.83 105.044762 0.373 106.065193 0.194 109.044853 0.389 111.044098 1.86 113.039757 42.365002 113.043221 0.426 113.045784 0.144 118.065102 0.134 119.060394 1.259 120.068207 0.288 121.070847 0.42 121.076027 78.922997 121.078636 1.374 121.081421 0.642 121.084366 0.485 121.0961 0.234 122.060165 0.116 123.018837 0.587 123.024101 100.0 123.026367 0.457 123.029388 0.877 123.032745 0.243 123.03524 31.105 123.037956 0.322 123.040825 0.365 123.044991 0.468 123.055351 0.308 124.032394 0.247 130.065201 0.173 131.06044 1.32 132.068222 1.288 145.076111 0.123 147.06044 0.096 147.085037 0.089 147.091736 17.362 147.098526 0.09 149.107391 2.946 149.715424 0.288 149.717575 0.253 164.118362 0.677 165.0383 0.314 165.058411 0.115 165.060699 0.22 165.063263 0.456 165.071182 75.947998 165.079346 0.602 165.081726 0.146 165.104309 0.335 173.515991 0.168 173.518326 0.186 173.521133 0.258 173.524078 0.252 208.113831 0.472 310.172516 0.326 328.182129 18.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145176 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145176 SCANS=15452 78.033638 0.742 80.049301 0.399 94.064941 1.623 95.060432 0.356 96.044189 4.47 109.044838 0.421 113.039619 2.198 119.060303 0.992 121.075951 60.632 121.084366 0.887 121.0961 0.428 123.023994 100.0 123.033913 3.57 123.041161 0.668 123.044991 0.856 132.068039 0.815 147.091751 10.006 149.107407 1.849 164.118332 1.238 165.0383 0.575 165.071182 90.946999 165.104309 0.613 173.515991 0.308 173.518326 0.34 173.521194 0.473 208.113831 0.863 310.172516 0.597 328.182129 34.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010145177 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145177 SCANS=15453 78.033638 0.742 80.049301 0.399 94.064941 1.623 95.060432 0.356 96.044189 4.47 109.044838 0.421 113.039619 2.198 119.060303 0.992 121.07592 42.098999 121.084534 0.631 123.023979 100.0 123.033913 3.57 123.041161 0.668 123.044991 0.856 132.068039 0.815 147.091751 6.209 149.107376 0.921 165.071228 18.688 173.515991 0.308 173.522308 0.4 END IONS BEGIN IONS TITLE=CCMSLIB00010145178 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145178 SCANS=15454 121.075958 66.667 121.084221 0.975 121.0961 0.471 123.024048 13.339 147.091782 11.003 149.107452 2.033 164.118515 1.102 165.0383 0.632 165.071213 100.0 165.104309 0.674 173.520599 0.466 208.113693 0.949 328.183258 5.74 END IONS BEGIN IONS TITLE=CCMSLIB00010145179 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145179 SCANS=15455 121.075974 69.263 121.084427 0.838 123.024178 2.777 147.091705 16.452999 149.107376 2.266 164.118195 2.43 165.071106 100.0 173.518326 0.667 173.520767 0.928 208.114044 1.16 310.172516 1.171 328.181946 67.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010145180 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145180 SCANS=15456 78.033638 0.742 80.049301 0.399 94.064941 1.623 95.060432 0.356 96.044197 4.47 109.044838 0.421 113.039597 2.198 119.060303 0.992 121.07592 42.098999 121.084534 0.631 123.023979 100.0 123.033936 3.57 123.041161 0.668 123.044991 0.856 132.068039 0.815 147.091736 6.209 149.10759 0.921 165.071228 18.688 173.522308 0.4 END IONS BEGIN IONS TITLE=CCMSLIB00010145181 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145181 SCANS=15457 121.075966 66.667 121.084221 0.975 121.0961 0.471 123.024048 13.339 147.091782 11.003 149.107437 2.033 164.118515 1.102 165.0383 0.632 165.071213 100.0 165.104309 0.674 173.520599 0.466 208.113693 0.949 328.183319 5.74 END IONS BEGIN IONS TITLE=CCMSLIB00010145182 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=MCE-DRUG NAME=Azaperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 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=3 SPECTRUMID=CCMSLIB00010145182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145182 SCANS=15458 121.075981 69.263 121.084427 0.838 123.024178 2.777 147.091705 16.452999 149.107376 2.266 164.118195 2.43 165.071075 100.0 173.518326 0.667 208.114044 1.16 310.172516 1.171 328.181793 67.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010145183 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145183 SCANS=15459 41.038677 0.222 42.033875 0.276 42.68494 0.23 44.049576 0.193 45.033566 6.215 54.033867 0.293 55.276897 0.161 63.270149 0.206 68.049469 0.46 68.979355 0.1 69.069893 0.225 70.065086 2.498 79.054184 0.217 80.049492 0.15 81.057327 0.189 89.059753 0.675 94.065285 0.239 95.049164 0.11 96.080811 2.492 98.096535 0.209 104.049522 0.624 108.002914 0.124 109.010712 0.207 114.091431 0.424 115.054329 0.13 117.057487 0.142 118.06517 0.531 119.073029 0.357 125.03862 0.141 126.046509 0.121 132.102051 0.51 136.021545 0.118 137.038666 0.147 139.054291 2.462 140.049545 0.508 145.064926 0.126 149.038635 0.177 149.713989 0.406 149.715805 0.611 150.046509 2.209 151.041809 0.181 151.054291 3.997 152.062134 1.033 153.057449 0.173 153.069901 0.155 158.117676 6.86 159.112961 0.385 161.038788 0.209 162.046692 0.208 163.054367 1.373 164.049652 0.919 164.062225 0.54 165.057556 0.1 165.070053 0.862 166.065308 0.914 169.064941 8.493 170.060135 0.187 173.52182 0.335 173.524277 0.369 173.52861 0.301 176.062286 0.278 177.057526 8.495 177.070007 0.217 178.060623 0.125 178.065308 15.182 179.060577 2.268 179.073135 1.762 180.080994 0.308 182.018661 0.229 183.02652 3.046 184.021744 0.161 184.034317 0.141 188.049667 0.26 190.065277 0.449 191.073013 0.156 192.068359 0.805 192.080978 0.23 193.076157 0.119 193.088776 0.689 194.060226 0.366 194.084137 0.143 194.096619 1.928 196.075836 26.747 196.081345 0.11 201.037094 1.133 201.05751 0.176 202.032272 0.127 203.073151 0.434 204.055939 0.145 204.081039 1.086 205.076294 1.149 206.084122 1.022 206.096542 0.164 208.021683 0.113 209.029678 4.41 210.037476 13.09 211.032761 0.735 211.045364 0.174 216.068436 0.266 216.081192 0.135 217.07634 0.438 218.084198 1.783 218.096786 0.109 219.09201 4.517 220.099915 1.521 220.112625 0.134 221.091263 0.179 221.094986 0.49 221.097534 0.618 221.10762 76.432999 221.117859 0.379 221.120422 0.598 221.124054 0.187 225.048706 0.12 226.068802 0.351 228.04808 2.564 229.076294 0.165 230.096893 0.163 231.09198 0.961 232.099777 0.824 236.053116 0.115 237.048355 0.182 238.056366 0.399 245.107346 0.435 246.115204 0.112 247.123291 9.016 251.064117 0.35 252.071808 0.143 253.05957 0.288 253.064056 0.705 253.067535 0.527 253.073746 0.347 253.079651 100.0 253.092087 0.406 253.095245 0.508 253.099762 0.203 253.141724 0.405 263.064209 0.113 279.095612 6.238 384.174561 10.645 END IONS BEGIN IONS TITLE=CCMSLIB00010145184 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145184 SCANS=15460 42.033875 0.552 42.68494 0.459 44.049576 0.386 45.033539 3.643 68.049461 0.735 70.065071 4.994 79.054146 0.408 89.059731 0.494 94.065392 0.478 96.080742 2.323 132.102051 1.019 158.117645 13.713 159.113022 0.553 173.522339 0.67 173.526031 0.587 173.52861 0.603 177.057617 0.798 183.026703 1.115 196.075958 1.1 201.037094 1.256 209.029755 2.234 210.037476 26.166 211.032745 0.844 219.091965 2.507 220.10051 0.706 221.107681 70.946999 228.047974 2.428 245.106674 0.458 247.123322 17.393999 251.064148 0.7 253.079636 100.0 253.141724 0.809 279.095642 12.469 384.174561 21.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010145185 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145185 SCANS=15461 42.033875 0.778 44.049576 0.544 45.033539 5.135 68.049461 1.036 70.065071 7.04 79.054146 0.574 89.059731 0.696 94.065392 0.674 96.080719 3.274 132.102249 1.436 158.117661 2.202 173.526031 0.827 177.057617 1.125 183.026703 1.571 196.075958 1.551 201.037094 1.77 209.029755 3.149 210.037476 36.881001 211.032745 1.189 219.091965 3.534 220.10051 0.994 221.107681 100.0 228.047974 3.422 245.106674 0.645 247.123337 24.516001 251.064148 0.987 253.079712 29.674 279.095764 6.247 END IONS BEGIN IONS TITLE=CCMSLIB00010145186 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145186 SCANS=15462 96.080833 0.619 132.101822 0.854 158.117645 13.713 159.113159 0.553 173.522339 0.67 173.52861 0.603 210.037506 1.829 221.107697 6.058 247.122894 0.472 253.07962 100.0 253.141724 0.809 279.095551 12.469 384.174957 4.385 END IONS BEGIN IONS TITLE=CCMSLIB00010145187 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145187 SCANS=15463 42.68494 0.822 158.117676 11.912 159.112869 0.977 221.1082 0.885 253.079651 100.0 279.095673 8.108 384.1745 38.109001 END IONS BEGIN IONS TITLE=CCMSLIB00010145188 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145188 SCANS=15464 42.033875 0.778 44.049576 0.544 45.033577 5.135 68.049461 1.036 70.065102 7.04 79.054146 0.574 89.059731 0.696 94.065392 0.674 96.080727 3.274 132.102249 1.436 158.117615 2.202 173.526031 0.827 177.057541 1.125 183.026703 1.571 196.075958 1.551 201.037094 1.77 209.02977 3.149 210.037384 36.881001 211.032745 1.189 219.091797 3.534 220.10051 0.994 221.107574 100.0 228.047897 3.422 245.106674 0.645 247.123138 24.516001 251.064148 0.987 253.079529 29.674 279.095551 6.247 END IONS BEGIN IONS TITLE=CCMSLIB00010145189 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145189 SCANS=15465 96.080833 0.619 132.10202 0.854 158.117752 13.713 159.113159 0.553 173.522339 0.67 210.037598 1.829 221.107697 6.058 247.122894 0.472 253.079636 100.0 253.141724 0.809 279.095551 12.469 384.174622 4.385 END IONS BEGIN IONS TITLE=CCMSLIB00010145190 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=MCE-DRUG NAME=quetiapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 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=3 SPECTRUMID=CCMSLIB00010145190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145190 SCANS=15466 42.68494 0.822 158.117737 11.912 159.112869 0.977 221.1082 0.885 253.079727 100.0 279.095734 8.108 384.17453 38.109001 END IONS BEGIN IONS TITLE=CCMSLIB00010145191 PEPMASS=463.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD2014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 INCHIAUX=JUSFANSTBFGBAF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145191 SCANS=15467 44.049351 5.755 58.028732 16.228001 128.049606 2.495 140.049606 7.72 146.060059 1.956 149.713623 5.1 149.71582 14.123 149.717865 5.127 152.049622 3.566 164.049606 5.001 165.044876 17.52 166.065262 3.304 169.051239 2.628 169.064972 2.353 170.060318 3.79 173.51886 6.079 173.522537 7.902 173.525223 6.091 173.526459 8.026 173.531036 5.171 177.044952 2.522 177.057556 2.022 178.052795 8.801 179.060608 14.108 191.060516 6.897 192.068375 7.087 193.076355 3.99 194.071457 2.921 195.055527 3.814 196.087128 5.345 204.056076 2.775 205.07637 3.397 206.071564 11.675 208.087326 2.466 217.063751 3.025 218.071655 5.603 219.06691 20.938999 219.079666 2.132 220.087418 16.589001 221.082367 2.456 222.103073 6.787 233.082733 3.426 243.066956 2.272 244.087326 2.218 245.082214 8.107 246.090424 8.739 246.10289 9.024 247.061844 13.0 247.0867 2.084 247.098297 35.625 248.082184 8.04 248.093399 3.579 248.105881 3.151 249.113937 3.339 260.093506 8.741 261.113953 2.725 262.109406 4.351 262.121582 2.56 265.072052 5.206 265.109314 6.045 279.12323 8.336 304.120087 9.047 305.127533 10.219 305.13092 4.52 305.139923 2.853 306.099091 5.57 306.135834 23.846001 307.083466 10.614 307.130798 10.31 318.135864 4.25 319.13092 13.362 320.139221 2.62 320.150757 18.615 321.146484 9.283 333.145569 8.014 345.145996 4.367 347.162079 19.318001 364.178345 6.924 405.204681 13.683 421.200714 8.07 463.245605 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145192 PEPMASS=463.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD2014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 INCHIAUX=JUSFANSTBFGBAF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145192 SCANS=15468 44.049351 5.755 58.028622 13.594 149.715439 4.986 173.51886 6.079 173.527557 8.026 173.531036 5.171 196.087097 5.345 220.087967 4.796 222.103195 6.787 245.081528 6.855 247.098648 13.169 260.093811 7.307 262.109589 4.351 265.072052 5.206 265.109314 6.045 279.12323 8.336 304.120239 9.047 305.13092 4.52 306.098969 4.209 306.136505 14.725 307.083984 6.245 307.130829 5.534 318.136078 4.25 319.131561 7.868 320.15033 12.917 321.146637 7.164 333.145569 8.014 345.145996 4.367 347.162323 18.966 364.178345 6.924 405.204681 13.683 421.200714 8.07 463.245605 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145193 PEPMASS=463.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD2014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 INCHIAUX=JUSFANSTBFGBAF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145193 SCANS=15469 173.531036 18.427 279.124237 18.898001 306.136688 44.044998 307.084442 20.225 320.149963 29.136 321.148224 21.360001 333.144012 15.204 347.162598 67.581001 364.178345 24.671 405.204681 48.758999 421.200714 28.757 463.24707 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145194 PEPMASS=463.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD2014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 INCHIAUX=JUSFANSTBFGBAF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145194 SCANS=15470 149.715439 4.986 173.51886 6.079 463.245178 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145195 PEPMASS=463.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD2014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cccc(-c2nc3c(cc2)c(N2CCOC[C@@H]2C)nc(N2CCOC[C@@H]2C)n3)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 INCHIAUX=JUSFANSTBFGBAF-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145195 SCANS=15471 44.049351 39.084999 58.028622 92.319 173.527557 54.507 196.087097 36.296001 220.087967 32.574001 222.103195 46.095001 245.081528 46.551998 247.098648 89.434998 260.093811 49.619999 262.109589 29.552 265.072052 35.355999 265.109314 41.050999 279.122589 56.613998 304.120239 61.442001 305.13092 30.693001 306.098969 28.582001 306.136353 100.0 307.083588 42.409 307.130829 37.582001 318.136078 28.865 319.131561 53.435001 320.150543 87.722 321.145294 48.650002 333.146393 54.428001 345.145996 29.66 347.161896 80.195 END IONS BEGIN IONS TITLE=CCMSLIB00010145196 PEPMASS=524.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Platelet activating factor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 INCHIAUX=HVAUUPRFYPCOCA-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145196 SCANS=15472 42.033932 0.678 43.017914 0.156 43.041752 0.244 44.049583 1.2 45.033585 19.591999 45.057396 0.414 46.018787 0.249 56.049549 4.766 57.069832 0.19 58.065205 4.554 59.073013 1.217 60.08078 8.92 62.963081 2.958 65.038528 0.091 70.065186 0.643 71.072983 24.121 71.075264 0.211 77.03862 0.078 80.973663 0.925 81.044724 0.187 84.080849 0.125 86.096405 49.264999 86.098816 0.808 86.101669 0.296 86.108719 0.17 91.054291 0.248 95.049141 0.091 98.979256 0.094 98.984222 44.141998 98.987221 0.501 98.990425 0.105 104.106995 3.312 116.99482 0.188 119.085541 0.809 122.071259 0.368 124.994072 0.242 124.99987 47.627998 125.002823 0.662 125.00518 0.341 125.008492 0.085 143.010422 0.087 144.047287 0.121 149.712997 0.373 149.715332 0.184 149.717926 0.074 166.06311 0.138 173.518463 0.2 173.521729 0.177 173.524872 0.264 173.526886 0.078 184.03479 0.408 184.04364 0.183 184.047104 0.061 184.052536 0.068 184.058273 0.206 184.060837 0.133 184.063766 0.616 184.065964 0.347 184.073532 100.0 184.083191 0.665 184.085892 0.306 184.091537 0.102 184.097015 0.077 184.112 0.395 184.12381 0.184 524.374146 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010145197 PEPMASS=524.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Platelet activating factor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 INCHIAUX=HVAUUPRFYPCOCA-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145197 SCANS=15473 45.033596 0.229 46.019272 0.256 56.049427 0.529 57.069832 0.329 60.080681 6.962 71.072845 2.379 86.096291 30.870001 86.101791 0.512 86.108719 0.294 98.9841 1.886 104.106834 1.767 119.085396 0.576 122.07122 0.637 124.999825 19.334999 144.047287 0.209 149.712997 0.644 173.518463 0.346 173.524857 0.457 184.03479 0.706 184.04364 0.316 184.073608 100.0 184.112 0.684 184.12381 0.318 524.374146 1.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145198 PEPMASS=524.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Platelet activating factor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 INCHIAUX=HVAUUPRFYPCOCA-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145198 SCANS=15474 45.033596 0.632 56.049427 1.461 57.069832 0.908 60.080688 19.218 71.072845 6.568 86.096298 85.212997 86.101791 1.413 86.108719 0.811 98.9841 5.205 104.106941 4.877 119.085442 0.918 122.071442 1.759 124.999825 53.372002 173.518463 0.956 184.073578 100.0 184.111877 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010145199 PEPMASS=524.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Platelet activating factor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 INCHIAUX=HVAUUPRFYPCOCA-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145199 SCANS=15475 46.019333 0.256 60.080597 0.557 86.096184 2.173 104.106667 0.824 119.085342 0.485 122.071075 0.546 124.999886 0.564 144.047287 0.209 173.525452 0.395 184.034805 0.706 184.043457 0.316 184.073624 100.0 184.112015 0.684 184.12381 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010145200 PEPMASS=524.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Platelet activating factor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 INCHIAUX=HVAUUPRFYPCOCA-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145200 SCANS=15476 46.019196 0.284 86.096588 0.4 104.106743 0.604 119.085411 0.758 122.071045 0.493 149.712997 0.849 173.524353 0.602 184.03476 0.746 184.043884 0.328 184.073624 100.0 184.11203 0.695 524.374146 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010145201 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145201 SCANS=15477 41.026104 0.435 41.038651 7.679 42.033886 33.612999 42.046509 0.114 43.01791 0.469 43.041718 0.321 43.054279 1.359 44.013187 0.066 44.049526 17.917999 46.994995 0.165 53.038605 0.198 54.033867 0.487 55.017872 0.163 55.041698 0.765 55.054272 0.515 56.049477 3.524 57.044785 0.072 57.05735 0.131 58.028767 0.918 58.065113 11.848 59.036552 0.098 61.010651 0.18 62.018394 0.151 63.021858 0.066 63.9977 0.566 67.041641 0.244 68.049416 2.244 69.044716 0.172 69.057312 0.406 70.02877 0.226 70.059677 0.076 70.065048 100.0 70.068092 1.144 70.069443 0.211 70.071823 0.846 71.06031 0.138 72.080765 0.134 79.021126 1.032 80.049484 0.158 81.016991 0.117 82.052589 0.076 82.065048 1.672 83.036537 0.129 83.07296 0.07 84.068192 0.132 84.080757 0.102 85.039536 0.364 86.023636 0.262 96.044403 0.204 97.076035 0.256 98.023682 0.099 98.059982 3.151 99.055305 0.132 99.091644 14.953 99.094643 0.154 100.075623 0.661 101.070908 0.213 110.060043 0.23 113.034592 0.092 115.086624 0.471 127.050148 0.1 127.086578 20.929001 127.092072 0.183 140.05809 0.456 146.945953 1.336 149.703354 0.078 149.711014 0.172 149.714752 0.244 149.717438 0.173 149.726761 0.109 155.051682 0.474 155.071884 0.135 155.074005 0.26 155.081558 69.241997 155.089005 0.309 155.104782 0.337 155.111465 0.474 155.120209 0.185 173.522293 0.122 173.526199 0.219 190.936157 0.551 241.129623 0.277 269.125153 3.004 END IONS BEGIN IONS TITLE=CCMSLIB00010145202 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145202 SCANS=15478 41.038532 0.906 42.03376 7.234 43.054165 0.346 44.049419 5.226 56.049328 1.538 58.064972 4.615 62.018368 0.218 68.049217 0.872 70.064911 65.658997 70.069336 0.996 70.071823 1.222 79.021057 0.748 82.064888 1.315 85.03933 0.277 98.059845 2.463 99.091537 5.11 100.075523 0.708 101.070908 0.307 115.086655 0.68 127.086533 9.269 146.945755 0.568 155.051682 0.685 155.081573 100.0 155.104782 0.487 155.111465 0.685 155.120209 0.267 173.526199 0.317 190.936203 0.796 241.129623 0.4 269.125153 4.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145203 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145203 SCANS=15479 41.038532 1.381 42.03376 11.018 43.054165 0.528 44.0494 7.959 56.049328 2.342 58.064972 7.029 62.018368 0.332 68.049217 1.328 70.064903 100.0 70.069336 1.517 70.071823 1.862 79.020988 1.14 82.064888 2.003 85.03933 0.421 98.059845 3.752 99.091469 5.093 100.075523 1.078 127.086403 3.574 146.945297 0.347 155.081406 2.077 END IONS BEGIN IONS TITLE=CCMSLIB00010145204 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145204 SCANS=15480 44.049557 1.702 70.065109 3.61 79.021164 0.359 99.091682 2.683 101.071159 0.307 115.086731 0.68 127.086624 5.252 146.945831 0.236 155.051743 0.685 155.081589 100.0 155.104675 0.41 155.111633 0.685 190.936279 0.796 241.129623 0.4 269.125061 4.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145205 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145205 SCANS=15481 44.049374 3.977 70.064926 8.336 79.02108 0.355 99.091499 5.943 101.070618 0.309 115.086563 0.695 127.08651 10.78 146.945908 0.66 155.05162 0.652 155.081558 100.0 155.104874 0.566 155.111221 0.55 155.120209 0.311 173.526199 0.369 190.936081 0.641 269.125671 0.963 END IONS BEGIN IONS TITLE=CCMSLIB00010145206 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145206 SCANS=15482 41.038532 1.381 42.03376 11.018 43.054165 0.528 44.0494 7.959 56.049328 2.342 58.064968 7.029 68.049217 1.328 70.064903 100.0 70.069336 1.517 70.071823 1.862 70.073792 0.917 79.021019 0.987 82.064888 2.003 85.03933 0.421 98.059845 3.752 99.091469 5.093 100.075523 1.078 127.086403 3.574 155.081406 2.077 END IONS BEGIN IONS TITLE=CCMSLIB00010145207 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145207 SCANS=15483 44.049557 1.702 70.065109 3.61 79.021164 0.359 99.091682 2.683 101.071159 0.307 115.086731 0.68 127.086647 5.252 155.051743 0.685 155.081589 100.0 155.104675 0.41 155.111633 0.685 190.936478 0.378 241.129623 0.4 269.125061 4.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145208 PEPMASS=269.124 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=MCE-DRUG NAME=Dexrazoxane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 INCHIAUX=BMKDZUISNHGIBY-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145208 SCANS=15484 44.049377 3.977 70.064919 8.336 79.02108 0.355 99.091515 5.943 101.070618 0.309 115.086563 0.695 127.086517 10.78 155.05162 0.652 155.081558 100.0 155.104874 0.566 155.111221 0.55 155.120209 0.311 190.936371 0.346 269.125671 0.963 END IONS BEGIN IONS TITLE=CCMSLIB00010145214 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145214 SCANS=15490 55.054176 15.691 67.054138 11.639 69.069862 3.593 79.054115 11.741 81.069778 22.021 83.085487 3.533 85.064735 4.313 91.054108 12.898 93.06974 17.261 95.085388 17.349001 105.069824 24.398001 107.085388 19.128 108.011246 9.719 109.064865 2.209 109.101143 9.289 117.069939 5.914 119.085457 24.516001 121.101089 9.318 123.080513 4.601 123.116798 3.954 126.021866 100.0 129.069794 3.668 131.085388 11.329 133.101074 14.721 135.116837 5.891 143.085495 14.313 145.101151 19.025999 147.116791 11.872 149.0961 2.899 149.132477 2.562 149.71579 17.007999 149.718216 4.195 155.085464 4.98 157.101151 24.271 159.116867 20.611 161.132416 6.453 169.101181 8.874 171.117096 16.492001 173.132706 6.933 173.517761 6.17 173.521927 5.096 173.523712 8.622 173.527328 8.298 173.530807 5.891 175.112137 4.606 175.148254 2.932 181.101212 4.109 183.117096 15.87 185.096542 4.453 185.132645 17.694 187.111664 2.138 187.148361 5.111 189.127625 1.918 189.163712 2.595 195.116882 2.501 197.132629 6.193 199.148209 19.579 201.163971 3.66 208.063995 20.246 209.132782 24.819 211.148483 9.53 213.164078 18.610001 215.179993 2.721 223.148285 3.329 225.163879 6.365 227.143341 16.099001 227.179504 11.949 229.159119 4.133 237.163818 4.284 239.179657 3.166 241.195358 5.918 243.174652 2.258 248.095016 2.466 263.179504 2.473 295.242371 4.529 319.24234 9.172 337.253082 24.247999 462.268494 36.914001 480.279053 8.432 END IONS BEGIN IONS TITLE=CCMSLIB00010145215 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145215 SCANS=15491 55.05407 11.717 67.054054 7.659 79.053993 8.127 81.069702 13.614 91.053909 7.274 93.06958 11.546 95.085304 17.349001 105.069794 19.462 107.085289 18.016001 108.011185 9.306 109.101151 9.289 119.085403 18.278999 121.101067 9.318 123.080574 4.601 126.021858 100.0 131.085251 10.059 133.101013 14.313 135.116852 5.891 143.085526 13.654 145.101166 17.187 147.116806 11.872 155.085419 4.98 157.101135 24.271 159.116913 20.611 161.132309 6.453 169.101135 8.874 171.117279 16.492001 173.132782 6.933 173.517761 6.17 173.522903 8.183 173.527328 8.298 173.530807 5.891 175.112259 4.606 183.117203 15.87 185.096603 4.453 185.132751 17.694 187.148468 5.111 197.132629 6.193 199.148224 19.579 208.06395 9.606 209.13295 24.819 211.148605 9.53 213.164154 13.299 225.163834 5.456 227.143448 10.649 227.179443 7.887 319.242981 7.224 337.253387 24.247999 462.268494 36.914001 480.279053 8.432 END IONS BEGIN IONS TITLE=CCMSLIB00010145216 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145216 SCANS=15492 55.05407 11.717 67.054054 7.659 79.053993 8.127 81.069702 13.614 91.053909 7.274 93.06958 11.546 95.085304 17.349001 105.069794 19.462 107.085289 18.016001 108.011185 9.306 109.101151 9.289 119.085403 18.278999 121.101067 9.318 123.080574 4.601 126.021858 100.0 131.085251 10.059 133.101013 14.313 135.116852 5.891 143.085526 13.654 145.101166 17.187 147.116806 11.872 155.085419 4.98 157.101135 24.271 159.116913 20.611 161.132309 6.453 169.101135 8.874 171.117279 16.492001 173.132782 6.933 173.530807 5.891 175.112259 4.606 183.117203 15.87 185.096603 4.453 185.132751 17.694 187.148468 5.111 197.132629 6.193 199.148224 19.579 208.064133 9.606 209.13295 24.819 211.148605 9.53 213.164154 13.299 225.163834 5.456 227.143448 10.649 227.179443 7.887 END IONS BEGIN IONS TITLE=CCMSLIB00010145217 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145217 SCANS=15493 173.517761 16.714001 173.526627 22.48 337.253387 46.383999 462.268738 100.0 480.279053 22.841 END IONS BEGIN IONS TITLE=CCMSLIB00010145218 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145218 SCANS=15494 126.021843 31.743 173.522903 24.461 173.528168 20.993999 208.063583 14.589 319.242981 21.594999 337.253418 72.481003 462.26825 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145219 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145219 SCANS=15495 55.05407 11.717 67.054054 7.659 79.053993 8.127 81.069702 13.614 91.053909 7.274 93.06958 11.546 95.085304 17.349001 105.069794 19.462 107.085297 18.016001 108.011185 9.306 109.101151 9.289 119.085403 18.278999 121.101067 9.318 123.080574 4.601 126.021843 100.0 131.085251 10.059 133.101013 14.313 135.116852 5.891 143.085526 13.654 145.101196 17.187 147.116806 11.872 155.085419 4.98 157.101166 24.271 159.116837 20.611 161.132309 6.453 169.101135 8.874 171.117279 16.492001 173.132782 6.933 173.530807 5.891 175.112259 4.606 183.117203 15.87 185.096603 4.453 185.132904 17.694 187.148468 5.111 197.132629 6.193 199.148285 19.579 208.064133 9.606 209.132874 24.819 211.148605 9.53 213.164154 13.299 225.163834 5.456 227.143448 10.649 227.179443 7.887 END IONS BEGIN IONS TITLE=CCMSLIB00010145220 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145220 SCANS=15496 173.526627 22.48 337.253662 46.383999 462.268799 100.0 480.279053 22.841 END IONS BEGIN IONS TITLE=CCMSLIB00010145221 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145221 SCANS=15497 126.022049 32.09 173.528168 34.591 319.243927 25.599001 337.253662 78.599998 462.268341 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145227 PEPMASS=480.102 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=MCE-DRUG NAME=NVP-BEP800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 INCHI=InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27) INCHIAUX=WJUNQSYQHHIVFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145227 SCANS=15503 41.026085 2.174 41.038658 0.913 42.033909 0.56 44.049545 2.462 53.038624 0.438 54.033871 1.334 55.041683 0.179 55.054256 10.613 56.0495 34.533001 67.041634 0.464 68.049454 4.004 69.057236 2.004 69.069832 1.924 70.064987 4.24 71.072739 2.709 80.049446 0.17 81.05722 0.178 82.065071 1.529 84.080559 0.702 94.065125 0.155 96.08075 9.54 97.088539 5.78 98.090561 0.228 98.096367 100.0 98.099327 1.134 98.102959 0.784 98.10775 0.685 98.111069 0.493 149.7155 1.121 149.720581 0.282 173.520737 0.421 173.523132 0.532 173.527435 0.458 365.987518 0.17 435.04483 1.408 480.102478 4.236 END IONS BEGIN IONS TITLE=CCMSLIB00010145228 PEPMASS=480.102 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=MCE-DRUG NAME=NVP-BEP800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 INCHI=InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27) INCHIAUX=WJUNQSYQHHIVFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145228 SCANS=15504 44.049412 0.735 55.054096 2.559 56.049358 10.929 68.049202 1.175 69.05706 3.041 69.069702 1.794 70.064926 8.746 71.072739 5.587 82.064919 2.51 84.080559 1.448 96.080566 7.209 97.088425 11.922 98.096214 100.0 98.102959 1.617 98.10775 1.413 98.111069 1.016 149.720581 0.583 173.519958 0.869 173.522232 0.983 173.527802 0.945 435.045074 2.905 480.102478 8.737 END IONS BEGIN IONS TITLE=CCMSLIB00010145229 PEPMASS=480.102 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=MCE-DRUG NAME=NVP-BEP800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 INCHI=InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27) INCHIAUX=WJUNQSYQHHIVFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145229 SCANS=15505 44.049412 0.816 55.054108 2.838 56.049355 12.122 68.049202 1.304 69.057083 3.373 69.069702 1.99 70.064926 9.701 71.072731 6.197 82.064911 2.785 84.080582 0.977 96.080582 7.996 97.088417 7.095 98.09623 100.0 98.102844 1.428 98.111092 0.936 173.519958 0.964 END IONS BEGIN IONS TITLE=CCMSLIB00010145230 PEPMASS=480.102 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=MCE-DRUG NAME=NVP-BEP800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 INCHI=InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27) INCHIAUX=WJUNQSYQHHIVFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145230 SCANS=15506 98.096062 46.749001 149.720581 6.669 173.527802 10.815 435.044647 9.053 480.102478 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145231 PEPMASS=480.102 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=MCE-DRUG NAME=NVP-BEP800 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 INCHI=InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27) INCHIAUX=WJUNQSYQHHIVFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145231 SCANS=15507 55.054066 1.077 56.049366 4.065 69.057014 1.481 70.064926 5.261 71.072746 5.561 82.064934 1.982 84.080544 1.448 96.080536 4.664 97.088425 11.922 98.096214 100.0 98.103043 1.617 98.10775 1.413 98.111046 1.016 173.522232 0.983 435.045197 2.905 END IONS BEGIN IONS TITLE=CCMSLIB00010145232 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145232 SCANS=15508 41.038643 5.292 42.033878 0.486 43.017826 1.272 43.054302 2.711 44.013165 23.434999 44.015484 0.071 44.049557 0.137 46.028782 0.212 51.022995 0.256 53.013485 0.073 53.038647 0.659 54.033882 0.231 55.017872 2.267 55.05426 8.159 56.049541 0.135 57.033527 0.052 57.934769 0.079 58.065155 0.073 59.036636 0.051 60.044292 0.261 65.038605 0.074 67.054199 1.487 68.025673 0.038 68.049454 0.936 69.033447 0.21 69.069839 9.838 69.072037 0.087 69.076447 0.081 70.065079 0.543 71.04911 0.365 71.085472 0.351 72.044418 0.145 72.08075 1.047 73.064613 0.36 77.038589 0.851 79.054207 9.15 79.056328 0.134 79.059334 0.085 80.049477 0.227 81.057274 0.32 84.08078 0.119 85.064819 0.054 86.060013 0.063 86.096397 0.617 94.065208 0.074 95.049141 0.938 96.080772 4.206 96.083534 0.042 97.064796 1.145 98.096397 0.05 105.044762 0.149 114.077118 0.062 114.081306 0.088 114.086632 0.395 114.091331 100.0 114.093498 0.104 114.095993 0.868 114.099243 0.757 114.102837 0.092 114.105843 0.658 114.109764 0.47 114.11541 0.182 114.120636 0.108 115.075256 0.031 117.057343 0.059 126.091347 0.387 130.065109 0.054 132.080795 0.15 132.101883 0.399 149.715179 0.078 156.10202 0.471 162.032227 0.104 162.531509 0.152 163.029617 0.073 174.112564 0.309 174.128265 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010145233 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145233 SCANS=15509 41.038544 3.715 42.033779 0.376 43.017799 2.431 43.054188 1.232 44.01305 3.984 44.01527 0.136 46.028706 0.303 55.017738 1.261 55.054138 2.815 57.934769 0.151 58.065079 0.139 60.044258 0.499 67.05407 1.177 68.049332 0.83 69.033318 0.162 69.06971 8.811 69.076447 0.154 70.064896 0.39 71.048988 0.361 71.085304 0.4 72.080627 0.708 73.06459 0.688 79.054077 7.955 79.059334 0.163 81.057045 0.195 84.080742 0.208 86.096252 0.635 95.049004 0.556 96.08065 3.934 97.064674 1.333 114.091225 100.0 114.099312 1.446 114.105751 1.256 114.109764 0.899 114.11541 0.347 114.120636 0.206 126.09137 0.503 132.101868 0.762 149.716049 0.148 156.10202 0.899 162.032227 0.198 162.531509 0.29 163.029617 0.14 174.112564 0.591 174.128265 0.51 END IONS BEGIN IONS TITLE=CCMSLIB00010145234 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145234 SCANS=15510 41.038544 15.711 42.033779 1.591 43.017799 10.28 43.054188 5.212 44.01305 16.851999 44.01527 0.575 46.028706 1.283 55.017738 5.335 55.054138 11.904 57.934769 0.637 58.065079 0.586 60.044258 2.109 67.05407 4.979 68.049332 3.51 69.033318 0.686 69.06971 37.264999 69.076447 0.653 70.064896 1.649 71.048988 1.525 71.085304 1.692 72.080627 2.994 73.06459 2.91 79.05407 33.645 79.059334 0.689 81.057045 0.824 84.080742 0.879 86.096252 2.685 95.049004 2.351 96.080643 16.641001 97.064674 5.639 114.091255 100.0 114.099152 1.378 114.109688 0.803 END IONS BEGIN IONS TITLE=CCMSLIB00010145235 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145235 SCANS=15511 69.069885 0.134 96.080688 0.24 114.091202 100.0 114.099228 1.404 114.105721 1.256 114.109787 0.888 114.115425 0.347 114.12043 0.15 126.091484 0.375 132.101883 0.667 156.101974 0.899 162.032227 0.198 162.531509 0.29 163.029617 0.14 174.112564 0.591 174.128372 0.51 END IONS BEGIN IONS TITLE=CCMSLIB00010145236 PEPMASS=174.112 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=MCE-DRUG NAME=6-Acetamidohexanoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145236 SCANS=15512 43.017815 0.364 69.069702 0.47 79.054237 0.213 96.080681 0.444 114.091232 100.0 114.099434 1.453 114.105782 1.159 114.109764 0.903 114.115395 0.346 114.120781 0.207 126.091286 0.505 132.101852 0.765 149.716049 0.149 156.102203 0.255 174.128113 0.324 END IONS BEGIN IONS TITLE=CCMSLIB00010145237 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145237 SCANS=15513 40.018284 0.084 41.518456 0.265 41.764233 0.029 42.033913 11.961 43.017776 0.091 43.029163 0.723 44.013168 0.042 44.049564 0.067 45.033478 0.073 52.018246 0.156 53.013496 0.359 53.997501 0.037 54.02132 0.163 54.033882 0.707 55.017693 0.147 55.029118 5.099 56.01318 0.06 56.037018 0.027 57.033314 0.3 57.04475 0.026 61.010532 0.153 61.028297 0.063 62.018475 0.033 65.01342 0.032 66.021255 0.079 67.005287 0.09 67.029083 4.981 67.031189 0.046 68.0131 0.041 68.024345 1.947 68.036957 0.023 68.942688 0.056 69.008377 0.054 69.033302 0.127 69.044724 7.464 69.046928 0.066 70.028755 0.223 70.039978 0.242 71.012466 0.083 73.02813 0.065 79.021049 0.091 79.029083 5.771 79.031181 0.122 80.02433 0.601 81.008362 0.04 81.032181 0.036 81.044739 0.142 82.028778 0.086 82.039993 0.147 83.023979 0.048 83.047798 0.14 84.031891 0.023 85.028191 0.091 85.03965 0.047 94.040001 3.085 94.042732 0.048 95.024017 0.087 96.055649 2.44 97.03968 0.331 98.035027 0.042 106.040024 0.244 107.024017 3.918 107.028244 0.037 107.03521 0.083 108.043076 0.456 109.027145 0.062 110.03492 0.144 112.050583 0.064 119.085526 0.056 121.050934 1.106 122.03492 0.033 123.066566 0.766 124.038124 0.047 124.050583 19.865 124.054092 0.178 124.058289 0.077 125.045799 0.146 127.037621 0.089 128.045502 0.083 128.94606 0.034 134.046204 0.068 142.061203 3.545 146.95668 0.118 148.06189 0.564 149.036804 0.048 149.038803 0.186 149.045898 29.893999 149.052963 0.207 149.055389 0.091 149.059052 0.023 149.715469 0.119 149.717758 0.042 150.029861 0.186 151.049026 0.304 152.032928 0.089 164.967392 0.064 166.029877 0.124 166.039444 0.374 166.046432 0.282 166.05481 0.1 166.05687 0.078 166.059509 0.109 166.061722 0.194 166.064178 0.656 166.07254 100.0 166.08078 0.724 166.083115 0.261 166.085648 0.149 166.087799 0.071 166.090225 0.04 166.092651 0.048 166.094894 0.049 166.098999 0.373 166.101898 0.03 166.105606 0.422 166.115128 0.15 166.124115 0.088 167.023712 0.076 167.045944 0.029 167.048248 0.105 167.05658 14.54 167.060806 0.025 167.064911 0.086 167.067444 0.043 168.040588 0.055 173.518692 0.053 173.523224 0.063 173.526031 0.03 173.528137 0.054 174.951736 0.123 175.959747 0.074 178.945831 0.052 185.068039 0.034 192.962372 0.191 193.970276 0.178 219.949463 0.039 237.960297 0.153 252.966339 0.064 298.116547 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010145238 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145238 SCANS=15514 41.516735 0.149 41.518932 0.24 42.03376 0.647 43.017723 0.166 45.033356 0.133 55.017693 0.267 55.028908 0.471 57.033314 0.544 61.010468 0.278 61.028297 0.115 67.028862 0.292 69.033302 0.231 69.04451 0.408 71.012466 0.15 73.02813 0.118 79.021049 0.166 79.028893 0.287 85.028191 0.166 94.039825 0.192 96.055412 0.437 107.023842 0.781 119.085526 0.101 121.051071 0.194 123.06646 0.633 124.050468 8.372 124.059166 0.109 125.045601 0.126 142.061111 4.323 148.061844 0.416 149.045883 6.617 149.716629 0.165 150.029739 0.16 151.049103 0.137 164.967484 0.116 166.029877 0.225 166.039444 0.68 166.046219 0.512 166.072586 100.0 166.098907 0.677 166.105606 0.766 166.115128 0.272 166.124115 0.16 167.023712 0.138 167.05658 25.533001 168.040588 0.1 173.518692 0.096 173.528137 0.098 178.945831 0.094 185.068039 0.062 192.962738 0.151 193.970642 0.173 237.960449 0.278 252.966339 0.116 298.116547 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010145239 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145239 SCANS=15515 41.518669 0.136 42.03376 1.386 43.017723 0.356 45.033356 0.285 55.017693 0.571 55.028908 1.009 57.033314 1.165 61.010468 0.596 61.028297 0.245 67.028862 0.625 69.033302 0.495 69.04451 0.874 71.012466 0.322 73.02813 0.252 79.021049 0.213 79.028893 0.614 85.028191 0.356 94.039825 0.411 96.055412 0.936 107.023842 1.673 121.051071 0.416 123.06646 1.357 124.050468 17.931 124.059166 0.233 125.045601 0.27 142.061111 9.258 148.061844 0.892 149.045883 14.172 150.029739 0.343 151.049103 0.294 164.967484 0.249 166.039505 0.638 166.046158 0.486 166.072586 100.0 166.098907 0.593 166.105499 0.717 166.114746 0.276 167.023712 0.295 167.05658 54.683998 168.040588 0.214 173.518753 0.205 173.527313 0.177 178.945831 0.201 185.068039 0.134 192.96257 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010145240 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145240 SCANS=15516 41.516735 0.139 41.518982 0.243 79.021255 0.099 119.085526 0.102 166.029953 0.228 166.039398 0.688 166.046188 0.384 166.072601 100.0 166.098892 0.685 166.105606 0.718 166.115356 0.249 166.123734 0.162 173.528839 0.099 237.960632 0.281 252.966339 0.118 298.116547 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010145241 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145241 SCANS=15517 41.516739 0.149 41.518955 0.223 79.020927 0.166 149.716629 0.165 166.0298 0.203 166.039444 0.632 166.046249 0.512 166.072571 100.0 166.098923 0.573 166.105652 0.766 166.115097 0.272 166.124496 0.16 167.056442 0.315 173.518631 0.095 192.962997 0.099 193.970642 0.173 237.960236 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010145242 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145242 SCANS=15518 42.03376 1.386 43.017712 0.356 45.033356 0.285 55.017685 0.571 55.028912 1.009 57.03331 1.165 61.010441 0.596 61.028297 0.245 67.028877 0.625 69.033272 0.495 69.044487 0.874 71.012474 0.322 73.02813 0.252 79.021049 0.213 79.02887 0.614 85.028191 0.356 94.039825 0.411 96.055443 0.936 107.023819 1.673 121.050911 0.416 123.066406 1.357 124.050453 17.931 124.059166 0.233 125.045601 0.27 142.061096 9.258 148.061783 0.892 149.045853 14.172 150.029739 0.343 151.049133 0.294 164.967361 0.249 166.039505 0.638 166.046158 0.486 166.072571 100.0 166.098907 0.593 166.105637 0.717 166.114761 0.276 167.023712 0.295 167.056564 54.683998 168.040588 0.214 173.518753 0.205 178.945831 0.201 192.962723 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010145243 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145243 SCANS=15519 41.516735 0.139 41.518997 0.243 79.021255 0.099 119.085526 0.102 166.029968 0.228 166.039322 0.688 166.046143 0.384 166.072571 100.0 166.098831 0.685 166.105545 0.718 166.115555 0.249 166.123734 0.162 173.528839 0.099 237.960602 0.281 252.966339 0.118 298.116638 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010145244 PEPMASS=298.115 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=MCE-DRUG NAME=7-Methylguanosine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145244 SCANS=15520 41.516701 0.149 41.518948 0.223 79.020927 0.166 149.716629 0.165 166.0298 0.203 166.03949 0.632 166.046204 0.512 166.07254 100.0 166.098907 0.573 166.105713 0.766 166.114838 0.272 166.124496 0.16 167.056488 0.315 173.518631 0.095 192.962997 0.099 193.970642 0.173 237.960068 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010145245 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145245 SCANS=15521 40.018284 0.084 41.518456 0.265 41.764233 0.029 42.033913 11.961 43.017776 0.091 43.029163 0.723 44.013168 0.042 44.049564 0.067 45.033478 0.073 52.018246 0.156 53.013496 0.359 53.997501 0.037 54.02132 0.163 54.033882 0.707 55.017693 0.147 55.029118 5.099 56.01318 0.06 56.037018 0.027 57.033314 0.3 57.04475 0.026 61.010532 0.153 61.028297 0.063 62.018475 0.033 65.01342 0.032 66.021255 0.079 67.005287 0.09 67.029083 4.981 67.031189 0.046 68.0131 0.041 68.024345 1.947 68.036957 0.023 68.942688 0.056 69.008377 0.054 69.033302 0.127 69.044724 7.464 69.046928 0.066 70.028755 0.223 70.039978 0.242 71.012466 0.083 73.02813 0.065 79.021049 0.091 79.029083 5.771 79.031181 0.122 80.02433 0.601 81.008362 0.04 81.032181 0.036 81.044739 0.142 82.028778 0.086 82.039993 0.147 83.023979 0.048 83.047798 0.14 84.031891 0.023 85.028191 0.091 85.03965 0.047 94.040001 3.085 94.042732 0.048 95.024017 0.087 96.055649 2.44 97.03968 0.331 98.035027 0.042 106.040024 0.244 107.024017 3.918 107.028244 0.037 107.03521 0.083 108.043076 0.456 109.027145 0.062 110.03492 0.144 112.050583 0.064 119.085526 0.056 121.050934 1.106 122.03492 0.033 123.066566 0.766 124.038124 0.047 124.050583 19.865 124.054092 0.178 124.058289 0.077 125.045799 0.146 127.037621 0.089 128.045502 0.083 128.94606 0.034 134.046204 0.068 142.061203 3.545 146.95668 0.118 148.06189 0.564 149.036804 0.048 149.038803 0.186 149.045898 29.893999 149.052963 0.207 149.055389 0.091 149.059052 0.023 149.715469 0.119 149.717758 0.042 150.029861 0.186 151.049026 0.304 152.032928 0.089 164.967392 0.064 166.029877 0.124 166.039444 0.374 166.046432 0.282 166.05481 0.1 166.05687 0.078 166.059509 0.109 166.061722 0.194 166.064178 0.656 166.07254 100.0 166.08078 0.724 166.083115 0.261 166.085648 0.149 166.087799 0.071 166.090225 0.04 166.092651 0.048 166.094894 0.049 166.098999 0.373 166.101898 0.03 166.105606 0.422 166.115128 0.15 166.124115 0.088 167.023712 0.076 167.045944 0.029 167.048248 0.105 167.05658 14.54 167.060806 0.025 167.064911 0.086 167.067444 0.043 168.040588 0.055 173.518692 0.053 173.523224 0.063 173.526031 0.03 173.528137 0.054 174.951736 0.123 175.959747 0.074 178.945831 0.052 185.068039 0.034 192.962372 0.191 193.970276 0.178 219.949463 0.039 237.960297 0.153 252.966339 0.064 298.116547 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010145246 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145246 SCANS=15522 41.516735 0.149 41.518932 0.24 42.03376 0.647 43.017723 0.166 45.033356 0.133 55.017693 0.267 55.028908 0.471 57.033314 0.544 61.010468 0.278 61.028297 0.115 67.028862 0.292 69.033302 0.231 69.04451 0.408 71.012466 0.15 73.02813 0.118 79.021049 0.166 79.028893 0.287 85.028191 0.166 94.039825 0.192 96.055412 0.437 107.023842 0.781 119.085526 0.101 121.051071 0.194 123.06646 0.633 124.050468 8.372 124.059166 0.109 125.045601 0.126 142.061111 4.323 148.061844 0.416 149.045883 6.617 149.716629 0.165 150.029739 0.16 151.049103 0.137 164.967484 0.116 166.029877 0.225 166.039444 0.68 166.046219 0.512 166.072586 100.0 166.098907 0.677 166.105606 0.766 166.115128 0.272 166.124115 0.16 167.023712 0.138 167.05658 25.533001 168.040588 0.1 173.518692 0.096 173.528137 0.098 178.945831 0.094 185.068039 0.062 192.962738 0.151 193.970642 0.173 237.960449 0.278 252.966339 0.116 298.116547 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010145247 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145247 SCANS=15523 41.518669 0.136 42.03376 1.386 43.017723 0.356 45.033356 0.285 55.017693 0.571 55.028908 1.009 57.033314 1.165 61.010468 0.596 61.028297 0.245 67.028862 0.625 69.033302 0.495 69.04451 0.874 71.012466 0.322 73.02813 0.252 79.021049 0.213 79.028893 0.614 85.028191 0.356 94.039825 0.411 96.055412 0.936 107.023842 1.673 121.051071 0.416 123.06646 1.357 124.050468 17.931 124.059166 0.233 125.045601 0.27 142.061111 9.258 148.061844 0.892 149.045883 14.172 150.029739 0.343 151.049103 0.294 164.967484 0.249 166.039505 0.638 166.046158 0.486 166.072586 100.0 166.098907 0.593 166.105499 0.717 166.114746 0.276 167.023712 0.295 167.05658 54.683998 168.040588 0.214 173.518753 0.205 173.527313 0.177 178.945831 0.201 185.068039 0.134 192.96257 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010145248 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145248 SCANS=15524 41.516735 0.139 41.518982 0.243 79.021255 0.099 119.085526 0.102 166.029953 0.228 166.039398 0.688 166.046188 0.384 166.072601 100.0 166.098892 0.685 166.105606 0.718 166.115356 0.249 166.123734 0.162 173.528839 0.099 237.960632 0.281 252.966339 0.118 298.116547 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010145249 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145249 SCANS=15525 41.516739 0.149 41.518955 0.223 79.020927 0.166 149.716629 0.165 166.0298 0.203 166.039444 0.632 166.046249 0.512 166.072571 100.0 166.098923 0.573 166.105652 0.766 166.115097 0.272 166.124496 0.16 167.056442 0.315 173.518631 0.095 192.962997 0.099 193.970642 0.173 237.960236 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010145250 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145250 SCANS=15526 42.03376 1.386 43.017712 0.356 45.033356 0.285 55.017685 0.571 55.028912 1.009 57.03331 1.165 61.010441 0.596 61.028297 0.245 67.028877 0.625 69.033272 0.495 69.044487 0.874 71.012474 0.322 73.02813 0.252 79.021049 0.213 79.02887 0.614 85.028191 0.356 94.039825 0.411 96.055443 0.936 107.023819 1.673 121.050911 0.416 123.066406 1.357 124.050453 17.931 124.059166 0.233 125.045601 0.27 142.061096 9.258 148.061783 0.892 149.045853 14.172 150.029739 0.343 151.049133 0.294 164.967361 0.249 166.039505 0.638 166.046158 0.486 166.072571 100.0 166.098907 0.593 166.105637 0.717 166.114761 0.276 167.023712 0.295 167.056564 54.683998 168.040588 0.214 173.518753 0.205 178.945831 0.201 192.962723 0.323 END IONS BEGIN IONS TITLE=CCMSLIB00010145251 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145251 SCANS=15527 41.516735 0.139 41.518997 0.243 79.021255 0.099 119.085526 0.102 166.029968 0.228 166.039322 0.688 166.046143 0.384 166.072571 100.0 166.098831 0.685 166.105545 0.718 166.115555 0.249 166.123734 0.162 173.528839 0.099 237.960602 0.281 252.966339 0.118 298.116638 0.58 END IONS BEGIN IONS TITLE=CCMSLIB00010145252 PEPMASS=298.115 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=MCE-DRUG NAME=7-methylguanosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c([O-])nc(N)n2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145252 SCANS=15528 41.516701 0.149 41.518948 0.223 79.020927 0.166 149.716629 0.165 166.0298 0.203 166.03949 0.632 166.046204 0.512 166.07254 100.0 166.098907 0.573 166.105713 0.766 166.114838 0.272 166.124496 0.16 167.056488 0.315 173.518631 0.095 192.962997 0.099 193.970642 0.173 237.960068 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010145253 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145253 SCANS=15529 40.267864 0.207 41.038704 0.073 42.033943 0.069 43.462597 0.213 51.022991 0.558 52.018227 0.097 52.030811 0.185 53.038597 0.114 55.017906 0.089 56.049427 0.236 57.069736 0.653 63.022968 0.266 64.030815 0.175 65.038582 50.346001 65.041145 0.144 66.033844 0.204 67.041702 0.128 71.08532 0.861 75.022949 0.132 77.038597 0.608 78.033852 0.18 79.041649 0.289 79.054253 0.314 80.049477 0.334 81.033478 0.087 84.08062 1.532 89.038574 0.356 90.033852 0.991 90.046432 0.082 91.041687 0.425 91.054253 2.607 92.049484 29.049 92.052345 0.293 93.033539 1.071 93.057327 0.397 95.049164 1.367 96.04435 0.095 102.033836 0.099 104.049469 0.228 105.044785 0.401 106.028786 0.336 106.052605 0.877 106.065163 1.133 107.06044 0.631 110.060081 0.503 111.044136 1.079 113.039673 0.119 116.049507 0.364 117.057365 0.816 118.052605 0.426 118.06517 0.813 119.036713 0.44 119.048401 0.076 119.052483 0.199 119.055 0.572 119.06041 100.0 119.06427 0.964 119.068115 0.373 119.072952 0.217 119.075203 0.153 119.080261 0.195 120.044411 0.111 121.028458 2.17 121.039696 1.057 125.019768 0.07 130.06517 0.079 131.060455 0.44 131.073044 0.077 132.068283 0.846 133.039795 0.232 133.070099 0.138 133.076065 26.444 133.078445 0.068 133.082016 0.209 134.047501 0.912 134.060104 0.373 135.055374 1.023 143.030151 0.072 145.02597 1.399 149.009705 0.137 149.023422 12.326 149.026108 0.203 149.037369 0.14 149.712402 0.135 149.714722 0.261 149.716415 0.273 149.720123 0.07 161.039917 0.275 161.05864 0.125 161.060654 0.146 161.063034 0.599 161.071045 84.344002 161.078949 0.445 161.081238 0.235 161.083771 0.107 161.095428 0.178 161.102951 0.281 163.036667 0.225 166.046448 0.068 167.034134 0.703 172.037033 0.841 173.032196 0.366 173.518326 0.161 173.522232 0.143 173.52449 0.208 173.529297 0.175 180.061874 0.064 188.06871 0.434 200.06839 1.212 204.113815 0.385 210.096741 0.403 228.087555 0.548 231.110809 0.152 257.126495 1.274 391.17453 8.845 END IONS BEGIN IONS TITLE=CCMSLIB00010145254 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145254 SCANS=15530 43.462597 0.518 56.049335 0.573 57.069736 1.585 71.08532 2.091 84.080582 3.721 92.049301 0.792 118.064987 0.445 119.060303 50.784 119.068817 0.906 119.074936 0.371 119.080261 0.473 121.028267 0.645 133.075974 5.24 149.009705 0.333 149.023438 11.51 149.037369 0.34 161.039917 0.668 161.071091 100.0 161.095428 0.431 161.102951 0.682 167.034134 1.707 172.037186 1.894 173.518326 0.39 173.525208 0.469 173.529297 0.424 188.06871 1.055 200.068619 2.05 204.113815 0.935 210.096741 0.98 228.087662 1.332 231.110809 0.369 257.127228 1.816 391.17453 21.483999 END IONS BEGIN IONS TITLE=CCMSLIB00010145255 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145255 SCANS=15531 56.049335 0.879 57.069725 2.165 71.085327 1.24 84.080589 5.711 92.049301 1.216 118.064987 0.682 119.060303 77.950996 119.068817 1.391 119.074936 0.57 119.080261 0.726 121.028267 0.99 133.075989 8.043 149.009705 0.511 149.023438 17.018999 161.039886 0.623 161.071091 100.0 172.037186 2.908 173.519379 0.538 173.528595 0.651 188.068558 1.619 200.068588 3.147 210.096375 0.794 228.08757 2.044 END IONS BEGIN IONS TITLE=CCMSLIB00010145256 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145256 SCANS=15532 43.462597 2.412 57.069771 5.747 71.085335 9.732 149.023422 51.134998 149.037369 1.584 161.071045 51.528999 167.034134 7.946 173.530029 1.88 391.174438 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145257 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145257 SCANS=15533 57.069721 1.585 71.085289 1.145 84.080566 2.492 119.060333 16.040001 133.075897 0.979 149.023438 11.51 161.039932 0.668 161.071091 100.0 161.095428 0.431 161.102951 0.682 173.51738 0.39 173.525208 0.469 188.068893 0.802 200.06868 1.938 204.113815 0.935 210.096924 0.98 228.087769 1.011 231.110809 0.369 257.127228 1.816 391.177521 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010145258 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145258 SCANS=15534 56.049335 0.879 84.080582 5.711 92.049301 1.216 118.064987 0.682 119.060295 77.950996 119.068817 1.391 119.074936 0.57 119.080261 0.726 133.075989 8.043 149.023514 2.391 161.039886 0.623 161.071091 100.0 172.037201 2.908 173.519379 0.538 188.068665 1.619 200.068604 3.147 210.096375 0.794 228.087631 2.044 END IONS BEGIN IONS TITLE=CCMSLIB00010145259 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145259 SCANS=15535 43.462597 2.412 149.023422 5.182 161.071045 51.528999 167.033844 1.67 391.174164 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145260 PEPMASS=391.174 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=MCE-DRUG NAME=Flibanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145260 SCANS=15536 84.080566 2.492 119.060326 16.040001 133.075897 0.979 149.02359 1.344 161.039932 0.668 161.071091 100.0 161.095428 0.431 161.102951 0.682 173.51738 0.39 188.068893 0.802 200.068726 1.938 204.113815 0.935 210.096924 0.98 228.087769 1.011 231.110809 0.369 257.127197 1.816 391.177521 0.652 END IONS BEGIN IONS TITLE=CCMSLIB00010145266 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145266 SCANS=15542 55.05426 0.52 57.069885 3.552 63.022953 0.543 65.038597 0.921 77.038589 0.815 79.05426 0.815 88.03083 0.805 89.038597 4.33 90.04644 1.358 91.054245 3.468 93.069954 0.503 95.049141 1.29 103.054283 0.587 105.069908 4.193 113.038605 4.906 114.033867 1.412 114.046471 3.625 115.041733 0.633 115.054253 0.822 116.049492 0.686 117.05735 3.049 117.069931 0.582 122.023506 1.484 124.0075 1.021 127.041695 0.552 128.04953 0.949 129.057236 0.816 131.085388 0.689 132.057022 0.852 133.101212 0.667 138.033951 0.485 139.041733 0.628 140.049561 38.889 141.0448 0.454 141.057404 3.955 142.052689 1.001 148.007416 0.863 149.002731 0.397 149.015472 1.277 149.705673 0.695 149.713043 1.178 149.715744 1.722 149.719345 1.11 149.72554 0.851 149.732071 0.545 151.018417 5.559 151.111893 3.097 156.068268 0.877 157.052322 0.951 158.060303 0.421 161.107559 7.611 162.010651 1.362 165.044907 0.44 166.052704 3.531 167.060562 17.681 168.06842 49.527 173.516891 0.853 173.520004 1.235 173.523865 1.456 173.52681 0.468 174.010788 0.991 175.01857 1.934 176.01384 0.978 176.026581 0.64 180.021103 0.407 184.06337 1.052 185.071243 1.296 196.063354 2.496 197.063583 3.355 201.021637 1.131 202.018219 0.583 202.029465 100.0 202.040451 0.532 203.037369 75.996002 203.048523 0.409 204.021408 1.645 219.007202 0.622 219.019745 0.703 219.032333 93.500999 229.016632 0.663 230.024475 3.348 231.03241 31.635 232.040375 1.343 247.028 1.763 248.035568 0.979 445.10022 7.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145267 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145267 SCANS=15543 57.069847 8.446 91.05423 10.163 105.069893 12.45 122.023506 4.405 131.085388 2.047 149.716187 2.662 151.111893 9.197 161.107574 22.601 168.068604 8.444 173.516891 2.534 173.519806 3.668 197.063583 9.963 202.029602 23.028999 203.037506 84.352997 219.007202 1.846 219.0327 100.0 231.032761 33.219002 232.040649 3.988 247.028 5.234 248.035568 2.907 445.10022 22.617001 END IONS BEGIN IONS TITLE=CCMSLIB00010145268 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145268 SCANS=15544 57.06995 2.985 91.054291 10.163 105.069939 12.45 151.111755 2.776 161.107651 5.626 168.068604 8.444 173.516891 2.534 202.029617 23.028999 203.037445 84.352997 219.032608 100.0 231.032639 25.393 247.027878 3.403 END IONS BEGIN IONS TITLE=CCMSLIB00010145269 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145269 SCANS=15545 122.023499 19.478001 149.716187 11.769 161.107559 23.159 173.518829 14.342 197.063324 44.051998 219.033005 23.493999 231.032898 13.447 232.040695 17.632999 445.10022 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145270 PEPMASS=445.098 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=MCE-DRUG NAME=Vercirnon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145270 SCANS=15546 57.069813 8.471 91.054131 6.698 105.069832 8.677 122.023514 1.944 131.085388 2.053 151.111938 9.224 161.107559 22.667999 173.52066 3.679 197.064316 3.633 202.02951 2.029 203.037582 75.022003 219.007202 1.852 219.032761 100.0 231.032837 33.318001 232.040604 3.386 247.028076 5.25 248.035568 2.916 END IONS BEGIN IONS TITLE=CCMSLIB00010145271 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145271 SCANS=15547 41.038605 0.462 42.033806 2.759 44.979324 0.5 46.994953 0.247 50.015064 0.289 51.022892 3.041 53.002113 0.086 53.038464 0.235 54.009956 0.105 55.017746 0.107 56.049416 0.151 58.017506 0.172 58.021233 0.239 58.994884 0.311 62.014988 0.357 63.022812 3.235 65.038437 27.743 65.040878 0.106 68.049187 12.722 68.053482 0.294 68.055603 0.221 70.064987 0.055 70.994728 0.605 77.038345 0.6 85.010422 0.426 86.01815 2.682 87.025986 0.367 89.038559 0.091 90.046402 0.087 91.050667 0.105 91.053947 75.304001 91.056648 0.964 91.060013 1.617 91.064079 1.261 91.066978 0.806 91.070908 0.308 91.07489 0.167 94.064888 0.244 95.048927 2.554 105.033188 3.803 105.044571 0.387 112.021301 0.667 114.036926 2.614 119.048759 4.747 119.05909 0.1 126.036964 0.307 127.044701 13.205 127.047523 0.095 127.050072 0.073 127.054169 0.148 128.061829 0.134 173.521011 0.094 173.525757 0.149 214.068237 0.401 232.008362 0.218 232.024445 0.643 232.035385 0.508 232.079041 100.0 232.121948 0.454 232.133911 0.722 232.149399 0.277 232.164597 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145272 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145272 SCANS=15548 42.033707 0.858 53.038368 0.235 58.017506 0.172 58.021233 0.239 65.038307 3.892 68.049126 12.722 68.053482 0.294 68.055603 0.221 70.994637 0.605 77.038277 0.6 85.01033 0.2 86.018089 2.682 87.025909 0.367 91.053802 75.304001 91.060074 1.617 91.064079 1.261 91.066978 0.806 91.070908 0.308 91.07489 0.167 94.06485 0.244 95.048828 0.991 105.033112 3.803 105.044647 0.118 112.021164 0.538 114.036865 2.113 119.048759 4.747 119.05909 0.1 126.036964 0.307 127.044647 13.205 127.054169 0.148 173.521011 0.094 173.525757 0.149 214.068237 0.401 232.008362 0.218 232.024445 0.643 232.035385 0.508 232.079041 100.0 232.121948 0.454 232.133911 0.722 232.149399 0.277 232.164597 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145273 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145273 SCANS=15549 42.033714 1.14 53.038368 0.313 65.038315 5.168 68.049141 16.893999 68.053482 0.391 68.055603 0.294 70.994667 0.803 77.0383 0.796 85.01033 0.265 86.018127 3.562 87.025925 0.487 91.053841 100.0 91.060043 1.456 91.064163 1.608 91.066978 1.019 91.070969 0.354 91.07489 0.222 94.06485 0.324 95.048843 1.316 105.033165 2.664 105.044647 0.157 112.021248 0.715 114.036957 1.805 119.04882 0.907 126.037056 0.408 127.044701 12.824 127.054161 0.168 173.525757 0.198 232.079239 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010145274 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145274 SCANS=15550 58.017506 0.172 58.021233 0.239 91.053848 5.174 105.033272 0.553 114.037048 0.272 119.048767 2.966 119.05909 0.1 127.044937 0.787 173.521011 0.094 232.008362 0.218 232.024445 0.643 232.035385 0.508 232.079041 100.0 232.121948 0.454 232.133911 0.722 232.149399 0.277 232.164597 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145275 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145275 SCANS=15551 42.033638 0.184 65.038284 0.984 68.049072 4.984 70.994537 0.225 77.038239 0.419 86.018013 1.493 87.025887 0.26 91.053757 100.0 91.060097 2.155 91.063995 1.68 91.066971 1.075 91.070854 0.411 95.048782 0.477 105.033066 5.067 112.02095 0.29 114.036781 2.815 119.048744 6.325 126.036827 0.261 127.044594 17.594999 127.054169 0.198 214.068237 0.534 232.079086 15.169 END IONS BEGIN IONS TITLE=CCMSLIB00010145276 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145276 SCANS=15552 42.033714 1.14 53.038368 0.313 65.038315 5.168 68.049141 16.893999 68.053482 0.391 68.055603 0.294 70.994667 0.803 77.0383 0.796 85.01033 0.265 86.018135 3.562 87.025925 0.487 91.053841 100.0 91.060028 1.456 91.064163 1.608 91.066978 1.019 91.070969 0.354 91.07489 0.222 94.06485 0.324 95.048866 1.316 105.03318 2.664 105.044647 0.157 112.021248 0.715 114.036926 1.805 119.04882 0.907 126.037056 0.408 127.044701 12.824 127.054161 0.168 173.525757 0.198 232.079239 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010145277 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145277 SCANS=15553 58.017506 0.172 58.021233 0.239 91.053848 5.174 105.033249 0.553 114.037048 0.272 119.048759 2.966 119.05909 0.1 127.044975 0.787 173.521011 0.094 232.008362 0.218 232.024445 0.643 232.035385 0.508 232.079025 100.0 232.121948 0.454 232.133911 0.722 232.149399 0.277 232.164597 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145278 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145278 SCANS=15554 42.033638 0.184 65.038239 0.984 68.049057 4.984 70.994537 0.225 77.038239 0.419 86.018005 1.493 87.025887 0.26 91.053741 100.0 91.060089 2.155 91.063995 1.68 91.066917 1.075 91.070854 0.411 95.048737 0.477 105.033043 5.067 112.02095 0.29 114.036774 2.815 119.048737 6.325 126.036827 0.261 127.044586 17.594999 127.054169 0.198 214.068298 0.534 232.079086 15.169 END IONS BEGIN IONS TITLE=CCMSLIB00010145279 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145279 SCANS=15555 41.026005 1.065 42.033821 0.297 43.017845 0.588 43.029064 0.375 43.04166 0.302 43.242809 0.24 43.488804 0.163 44.013073 0.561 44.036884 0.402 45.033489 1.354 50.015079 6.722 51.022911 0.689 52.018139 0.182 53.002129 0.167 54.033833 0.166 55.017799 13.651 66.033707 0.798 67.041504 14.635 73.028259 7.568 75.010201 1.702 76.018028 29.354 76.020538 0.193 77.025864 3.424 79.041473 0.277 93.044556 2.129 94.028618 0.513 94.052399 29.355 94.055061 0.429 95.036469 0.304 96.044403 0.205 97.007545 0.404 100.0756 0.643 101.023186 13.03 104.933319 0.294 105.928528 3.291 106.052376 0.271 112.039162 1.672 128.107147 0.427 128.933258 3.311 139.00032 0.564 149.707962 0.268 149.712097 0.302 149.715149 0.708 149.717545 0.702 149.719788 0.352 149.724548 0.159 155.944107 27.666 155.946899 0.29 157.010941 1.441 157.959869 0.206 158.071289 0.536 166.995453 1.178 172.959503 0.307 172.96199 0.616 172.970871 100.0 172.979568 0.757 172.982025 0.197 173.522186 0.339 173.524109 0.393 173.528412 0.348 173.945923 0.465 173.948044 0.185 173.954895 55.868999 173.963623 0.346 184.970963 6.114 185.005798 0.416 186.102432 1.029 194.990219 3.737 198.950089 0.344 208.959244 0.345 208.970871 48.257 208.980087 0.258 208.982529 0.27 213.00145 0.53 222.097214 0.633 226.968216 0.331 226.981522 42.374001 226.994675 0.178 254.976303 27.200001 272.987152 15.526 273.170563 0.886 END IONS BEGIN IONS TITLE=CCMSLIB00010145280 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145280 SCANS=15556 43.017872 0.985 45.033516 2.778 55.017803 20.487 67.04155 1.769 73.028297 12.537 76.018234 0.848 94.052475 18.105 97.007545 0.847 100.0756 1.347 101.023193 27.291 128.107147 0.894 139.00032 1.18 155.944443 6.889 157.010941 3.017 158.071289 1.123 166.995453 2.468 172.970978 100.0 173.528412 0.729 173.955093 55.118999 184.971146 8.532 185.005798 0.872 186.102432 2.155 194.990219 7.827 198.950165 0.721 208.971161 38.536999 213.00145 1.11 222.097214 1.325 226.981644 88.746002 254.976379 56.966999 272.987152 32.516998 273.170563 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010145281 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145281 SCANS=15557 43.017872 1.36 45.033516 3.837 55.017807 28.297001 67.04155 2.443 73.028297 17.316999 76.018234 1.171 94.052475 25.007 97.007545 1.169 100.0756 1.86 101.0233 9.243 128.107407 1.164 139.00032 1.63 155.944443 9.515 157.010941 4.167 158.071289 1.551 166.995407 1.784 172.971115 100.0 173.528412 1.007 173.955093 76.132004 184.971115 11.785 198.950165 0.996 208.971191 53.228001 226.981827 7.651 END IONS BEGIN IONS TITLE=CCMSLIB00010145282 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145282 SCANS=15558 55.017792 4.236 73.028275 4.803 94.052483 1.125 101.023163 29.15 128.106903 0.955 166.995483 2.636 172.970917 100.0 173.955032 1.852 184.971497 0.804 185.005798 0.932 186.102356 2.302 194.990143 5.431 208.971115 32.959 222.097092 0.839 226.981628 94.792999 254.976364 31.173 272.986969 4.032 273.170074 0.799 END IONS BEGIN IONS TITLE=CCMSLIB00010145283 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145283 SCANS=15559 55.017799 0.938 73.028351 1.173 101.023193 24.153 172.970917 100.0 186.102554 1.462 194.990265 7.827 208.971161 4.341 213.00145 1.11 222.09729 1.325 226.981659 54.215 254.976379 56.966999 272.987183 32.516998 273.170776 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010145284 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145284 SCANS=15560 41.678097 0.779 41.680378 1.363 44.763134 0.241 50.01506 0.427 51.022892 0.646 52.018097 0.144 52.030674 0.896 53.038513 0.129 57.013386 0.189 61.007126 0.187 62.014973 3.201 63.022778 9.245 64.018044 0.51 64.030655 0.201 65.025879 0.267 65.038406 0.402 66.046242 0.393 74.014931 0.617 75.022743 0.968 76.017975 0.154 76.030571 4.978 77.038391 0.399 78.033669 2.889 78.046219 4.959 79.041473 6.568 81.013313 0.195 86.0149 0.152 87.010124 0.164 87.022736 0.579 88.01799 0.875 88.030556 4.283 89.038376 15.621 90.033638 0.701 90.046249 0.312 91.041481 0.298 91.054008 0.415 92.049294 0.154 94.041138 0.231 95.04895 1.37 96.044212 0.192 98.039803 0.22 99.022682 0.199 100.017975 0.118 101.038467 0.235 102.033569 0.171 102.046196 16.809999 102.050209 0.129 103.041443 2.261 104.049118 0.294 105.044579 1.169 105.057106 1.011 107.028946 0.116 111.031357 0.339 114.033661 5.738 115.041481 7.517 116.049339 23.708 116.051529 0.305 116.054062 0.186 117.044502 0.242 117.057175 1.229 118.052513 0.302 119.04892 0.761 120.044151 0.127 122.0149 0.217 123.022598 0.184 124.018097 0.109 127.041557 0.209 128.04924 8.072 129.044601 0.738 129.051285 0.275 129.057053 62.752998 129.059357 0.838 129.062256 0.707 129.064438 0.153 130.03978 0.17 131.028931 0.668 132.024277 0.111 132.04425 0.205 133.052017 0.472 134.059982 3.749 138.0336 0.117 141.044525 0.23 141.057098 0.431 142.052429 30.320999 142.054871 0.119 142.058975 0.217 143.048645 0.196 143.060303 6.167 144.044266 0.331 144.055573 1.273 145.051895 0.115 145.063446 0.833 146.059845 1.79 149.70195 0.331 149.713333 0.285 149.715622 0.396 149.718338 0.218 149.726196 0.356 151.035141 1.242 152.030487 0.165 153.044586 0.242 154.052399 0.166 155.060257 0.402 156.044128 0.194 156.055557 2.626 157.076904 0.196 158.039749 1.487 159.047668 0.416 161.04689 5.864 165.044586 0.161 168.055313 0.199 169.063568 0.922 170.014969 0.136 170.059372 0.209 171.049316 0.178 171.066879 0.403 172.055847 2.884 173.051056 0.973 173.517059 0.242 173.522339 0.287 173.524811 0.36 173.534485 0.196 174.055115 0.115 175.041855 0.148 176.030701 0.134 177.038284 0.15 178.046219 15.352 179.017593 0.431 179.042068 0.168 179.044678 0.694 179.053986 100.0 179.061218 0.548 179.063232 0.658 179.065887 0.328 180.055725 0.85 184.042984 0.111 185.050888 1.507 186.058762 1.425 187.054794 0.151 190.04631 0.195 191.054245 0.965 194.059875 0.121 195.055115 0.2 197.06958 1.486 198.045715 0.246 199.066711 0.358 200.061981 0.372 203.060303 0.173 204.049728 0.431 204.055405 0.413 205.034409 0.173 205.057114 12.401 205.080185 0.155 211.053894 0.401 212.061752 0.578 216.062256 0.332 223.066681 1.12 224.062546 0.708 231.066971 0.174 248.061798 0.21 249.080078 0.162 251.07225 0.239 257.083374 0.264 258.077728 0.462 271.079742 0.32 277.079865 0.251 278.083771 0.522 280.087097 0.643 299.085297 0.281 300.09314 0.403 305.080017 0.156 306.090424 0.75 307.097931 1.315 325.087677 0.414 326.096161 0.735 327.10379 0.42 335.104431 0.374 355.10965 0.377 375.00528 0.394 375.061707 0.243 375.116028 56.776001 375.228546 0.358 END IONS BEGIN IONS TITLE=CCMSLIB00010145285 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145285 SCANS=15561 41.678097 1.144 41.680378 2.001 44.762226 0.306 44.764267 0.234 51.022968 0.949 78.033669 4.241 79.041481 9.643 89.038414 4.658 96.044289 0.234 98.039803 0.323 104.049118 0.431 105.044601 1.716 111.031357 0.498 115.041542 0.532 116.0494 24.172001 117.057243 1.804 118.052513 0.443 128.049362 0.594 129.044983 0.784 129.05722 9.147 134.059998 5.504 141.057281 0.37 142.052567 27.187 143.049667 0.251 143.060364 9.053 144.055603 1.868 145.063446 1.223 149.70195 0.485 149.712418 0.418 149.715729 0.521 149.726196 0.522 153.044724 0.355 154.052475 0.23 155.060349 0.59 156.055557 3.855 157.076904 0.288 161.046921 1.234 168.055313 0.292 169.063568 1.353 170.059372 0.307 171.049316 0.261 171.066879 0.592 172.055847 4.234 173.051056 1.428 173.517059 0.356 173.524323 0.42 173.534485 0.288 178.046432 13.098 179.017593 0.633 179.054153 100.0 180.056274 0.672 185.051056 2.212 186.058868 2.093 190.04631 0.287 191.054245 1.417 197.06958 2.182 198.045547 0.361 199.066711 0.526 200.061981 0.546 204.05072 0.354 205.034409 0.254 205.057297 11.103 205.080185 0.228 211.053864 0.588 212.061844 0.849 216.062256 0.487 223.066681 1.644 224.062546 1.04 231.066971 0.255 248.061798 0.308 249.080078 0.238 251.07225 0.35 257.083374 0.388 258.077728 0.679 271.079742 0.469 277.079865 0.368 278.083771 0.767 280.087097 0.944 299.085297 0.413 300.09314 0.591 305.080017 0.229 306.090424 1.102 307.097931 1.93 325.087677 0.607 326.096161 1.079 327.10379 0.617 335.104431 0.549 355.10965 0.554 375.00528 0.578 375.061707 0.356 375.116028 83.353996 375.228546 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010145286 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145286 SCANS=15562 41.678097 1.372 41.680378 2.401 149.70195 0.582 149.715729 0.625 149.726837 0.627 173.517059 0.427 375.00528 0.694 375.115997 100.0 375.228546 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010145287 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145287 SCANS=15563 44.762226 0.306 44.764267 0.234 51.022968 0.949 78.033669 4.241 79.041481 9.643 89.038414 4.658 96.044289 0.234 98.039803 0.323 104.049118 0.431 105.044601 1.716 111.031357 0.498 115.041542 0.532 116.0494 24.172001 117.057243 1.804 118.052513 0.443 128.049362 0.594 129.044983 0.784 129.05722 9.147 134.059998 5.504 141.057281 0.37 142.052567 27.187 143.049667 0.251 143.060364 9.053 144.055603 1.868 145.063446 1.223 149.712418 0.418 149.72496 0.27 153.044724 0.355 154.052475 0.23 155.060349 0.59 156.055557 3.855 157.076904 0.288 161.046921 1.234 168.055313 0.292 169.063568 1.353 170.059372 0.307 171.049316 0.261 171.066879 0.592 172.055847 4.234 173.051056 1.428 173.517059 0.34 173.524323 0.42 173.534485 0.288 178.046432 13.098 179.017593 0.633 179.054153 100.0 180.056274 0.672 185.051056 2.212 186.058868 2.093 190.04631 0.287 191.054245 1.417 197.06958 2.182 198.045547 0.361 199.066711 0.526 200.061981 0.546 204.05072 0.354 205.034409 0.254 205.057297 11.103 205.080185 0.228 211.053864 0.588 212.061844 0.849 216.062256 0.487 223.066681 1.644 224.062546 1.04 231.066971 0.255 248.061798 0.308 249.080078 0.238 251.07225 0.35 257.083374 0.388 258.077728 0.679 271.079742 0.469 277.079865 0.368 278.083771 0.767 280.087097 0.944 299.085297 0.413 300.09314 0.591 305.080017 0.229 306.090424 1.102 307.097931 1.93 325.087677 0.607 326.096161 1.079 327.10379 0.617 335.104431 0.549 355.10965 0.554 375.061707 0.356 375.116302 10.979 END IONS BEGIN IONS TITLE=CCMSLIB00010145288 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145288 SCANS=15564 44.762226 0.306 44.764267 0.234 51.022976 0.949 78.033676 4.241 79.041481 9.643 89.038414 4.658 96.044289 0.234 98.039803 0.323 104.049065 0.357 105.044617 1.716 111.031357 0.498 115.041649 0.532 116.049408 24.172001 117.057274 1.804 118.052528 0.443 128.049271 0.594 129.044876 0.784 129.05719 9.147 134.059982 5.504 141.057281 0.37 142.052567 27.187 143.049667 0.251 143.060364 9.053 144.055634 1.868 145.063385 1.223 149.712418 0.418 149.72496 0.27 153.044724 0.355 154.052475 0.23 155.060318 0.59 156.055557 3.855 157.076904 0.288 161.047089 1.234 168.055313 0.292 169.063568 1.353 170.059372 0.307 171.049316 0.261 171.066833 0.592 172.055801 4.234 173.051132 1.428 173.517059 0.34 173.534485 0.288 178.046448 13.098 179.017639 0.633 179.054153 100.0 180.056381 0.672 185.051117 2.212 186.058899 2.093 190.04631 0.287 191.054276 1.321 197.069656 2.081 198.046158 0.302 199.066711 0.526 200.061768 0.546 204.050797 0.309 205.034409 0.254 205.057327 11.103 205.080185 0.228 211.053818 0.588 212.061752 0.755 216.062851 0.406 223.06665 1.511 224.062302 1.04 231.066971 0.255 248.061798 0.308 249.080078 0.238 251.07225 0.35 257.083374 0.388 258.077454 0.602 271.079742 0.469 277.079865 0.368 278.084167 0.75 280.08725 0.944 300.093048 0.556 305.080017 0.229 306.090393 0.963 307.097809 1.643 325.087067 0.511 326.096039 0.788 327.105408 0.26 355.109528 0.382 375.061707 0.356 375.116364 8.947 END IONS BEGIN IONS TITLE=CCMSLIB00010145289 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145289 SCANS=15565 41.038643 0.094 45.018757 0.208 45.020859 0.223 50.015099 0.045 51.022915 0.073 52.237114 0.076 52.240288 0.073 53.002209 0.08 56.013058 0.096 56.049416 0.156 58.065094 0.105 59.04911 0.075 69.033371 1.261 70.064972 0.161 71.0728 0.466 74.003548 0.213 74.014992 0.112 75.022827 0.083 76.030624 0.114 77.038452 0.085 78.046272 0.238 86.039886 0.131 86.059952 0.206 87.02272 0.039 88.05558 0.029 91.054115 0.827 95.049011 0.221 98.014992 0.161 98.059952 0.024 99.02282 0.081 100.030716 0.033 101.063347 0.066 102.046265 0.573 105.044571 0.043 107.0495 0.051 111.022804 0.031 115.054108 0.05 117.069679 0.029 118.041359 0.388 119.08564 0.093 122.014923 0.046 123.022804 0.045 124.030502 0.03 125.038429 0.124 126.046204 1.106 127.054031 0.183 132.065079 0.083 143.048965 0.026 145.064636 0.558 149.038483 0.05 149.706772 0.043 149.714783 0.138 149.717209 0.095 149.719131 0.042 149.720901 0.051 149.729996 0.032 150.046265 1.072 151.054092 0.459 152.050323 0.028 152.054672 0.114 152.061844 15.462 152.064758 0.157 152.068604 0.101 152.071503 0.027 153.057114 0.085 153.066803 0.057 153.069672 4.605 155.06015 0.369 156.006363 0.103 160.0177 0.044 169.064697 1.954 170.058777 0.238 173.036453 0.497 173.519836 0.078 173.521591 0.05 173.523941 0.101 173.526947 0.09 176.012772 0.179 177.057236 0.156 178.065125 0.423 179.060318 0.368 179.072906 0.551 180.032532 0.15 180.043304 0.662 180.050858 0.443 180.057907 0.033 180.062698 0.061 180.065887 0.051 180.068695 0.123 180.071808 0.307 180.080704 100.0 180.084122 0.112 180.089996 0.336 180.092712 0.149 180.095322 0.042 180.100784 0.044 180.110428 0.721 180.117966 0.8 180.128845 0.318 180.138962 0.168 180.149658 0.095 180.159775 0.056 181.005081 0.19 181.083969 0.142 190.024689 0.128 190.032593 0.095 190.064896 19.035999 190.097015 0.109 190.105408 0.14 192.082367 0.053 194.059891 0.049 195.091599 0.082 196.075516 0.176 196.953583 0.165 197.108139 0.058 198.052933 0.066 199.015396 2.102 200.050018 0.074 201.067062 0.057 205.07576 0.073 206.083725 0.787 207.09166 5.585 207.108917 0.098 208.075821 9.768 208.121964 0.07 218.059952 6.456 220.112366 0.055 223.086777 0.063 224.948166 0.306 225.102463 11.873 225.154327 0.091 227.046463 0.07 232.075623 0.033 235.085846 0.115 236.070847 0.376 237.103043 0.064 246.054993 0.166 248.107361 0.104 251.020706 0.064 251.081543 9.029 263.081482 0.778 264.065399 0.572 265.133606 0.686 275.118011 0.09 293.128845 1.898 314.994965 0.089 316.002808 0.076 321.123444 6.835 378.963074 0.055 396.976654 0.576 425.008148 0.21 452.141144 0.11 453.039368 0.279 470.14917 3.637 END IONS BEGIN IONS TITLE=CCMSLIB00010145290 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145290 SCANS=15566 41.038685 0.094 45.018757 0.208 45.021317 0.223 52.237114 0.076 52.240288 0.073 53.002209 0.08 56.013134 0.064 58.065094 0.105 59.049168 0.075 69.033379 1.261 71.072876 0.146 74.003746 0.065 86.059952 0.206 91.054115 0.827 107.0495 0.051 118.041367 0.388 119.08564 0.093 132.065079 0.083 149.714264 0.138 152.06311 0.219 153.069351 0.071 156.006378 0.103 170.058807 0.238 173.036453 0.497 173.519226 0.078 173.52504 0.093 173.528122 0.09 176.012756 0.179 178.066071 0.064 179.074142 0.152 180.032532 0.15 180.043304 0.662 180.050858 0.443 180.062164 0.061 180.08075 100.0 180.110428 0.721 180.117966 0.8 180.128845 0.318 180.138962 0.168 180.149658 0.095 180.159775 0.056 181.005112 0.19 181.083969 0.142 190.024689 0.128 190.032593 0.095 190.064926 19.035999 190.097015 0.109 190.105408 0.14 192.082367 0.053 195.091599 0.082 196.075668 0.135 196.953583 0.165 197.108139 0.058 198.052933 0.066 199.015396 2.102 200.050018 0.074 201.067062 0.057 206.083893 0.249 207.091766 5.585 207.108917 0.098 208.075851 9.768 208.121964 0.07 218.060043 6.456 220.112366 0.055 223.086777 0.063 224.948166 0.306 225.102463 11.873 225.154327 0.091 227.046463 0.07 235.085846 0.115 236.070847 0.376 237.103043 0.064 246.054993 0.166 248.107361 0.104 251.020706 0.064 251.081558 9.029 263.081482 0.778 264.065399 0.572 265.133606 0.686 275.118011 0.09 293.128845 1.898 314.994965 0.089 316.002808 0.076 321.123444 6.835 378.963074 0.055 396.976654 0.576 425.008148 0.21 452.141144 0.11 453.039368 0.279 470.14917 3.637 END IONS BEGIN IONS TITLE=CCMSLIB00010145291 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145291 SCANS=15567 41.038685 0.094 45.018761 0.208 45.021305 0.223 53.002209 0.08 56.013134 0.064 58.065094 0.105 59.049168 0.075 69.033363 1.261 71.072876 0.146 74.003746 0.065 86.059952 0.206 91.054115 0.827 107.0495 0.051 118.041367 0.388 119.08564 0.093 152.062698 0.219 153.069351 0.071 156.006378 0.103 170.058807 0.238 173.036392 0.497 173.52504 0.093 173.528168 0.087 176.012756 0.179 178.066071 0.064 179.074295 0.148 180.032623 0.15 180.043304 0.662 180.050827 0.443 180.080688 100.0 180.110397 0.721 180.11795 0.8 180.128815 0.318 180.138809 0.168 180.149918 0.095 180.159775 0.056 181.005112 0.19 181.084076 0.142 190.024689 0.128 190.032593 0.095 190.064911 19.035999 190.097015 0.109 190.105408 0.14 192.082367 0.053 195.091599 0.082 196.075668 0.135 196.953583 0.165 198.052933 0.066 199.015411 2.102 200.050018 0.074 206.083893 0.249 207.091736 5.585 207.108917 0.098 208.075851 1.111 218.059998 5.472 220.112366 0.055 223.0867 0.062 224.948166 0.306 248.107361 0.104 251.081512 0.082 265.133362 0.13 314.994965 0.089 316.002808 0.076 378.963074 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010145292 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145292 SCANS=15568 45.018768 0.196 45.02132 0.221 69.033508 0.163 132.065079 0.101 152.063751 0.146 173.036621 0.207 173.519699 0.094 173.529144 0.089 179.073746 0.183 180.032303 0.175 180.043335 0.663 180.050812 0.404 180.08078 100.0 180.110413 0.736 180.118027 0.79 180.128677 0.287 180.139359 0.16 180.149231 0.069 181.083878 0.147 190.065018 3.73 197.108139 0.07 199.015381 0.746 201.067062 0.069 207.091812 3.464 208.075851 11.566 208.122116 0.072 218.060059 7.806 223.086853 0.076 225.102463 7.503 227.046463 0.084 235.085892 0.139 236.070724 0.454 237.103043 0.078 246.054993 0.2 251.020706 0.077 251.081543 10.917 263.081451 0.569 264.065338 0.692 265.133667 0.829 275.118011 0.109 293.128723 2.295 321.123352 3.253 396.976715 0.696 425.008148 0.196 452.14328 0.064 470.148376 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010145293 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145293 SCANS=15569 45.018738 0.186 45.021328 0.206 52.237114 0.141 52.240288 0.135 149.714264 0.256 152.063263 0.149 173.518753 0.145 173.527237 0.167 179.074554 0.158 180.0327 0.223 180.043228 0.65 180.050995 0.407 180.062164 0.113 180.080795 100.0 180.110535 0.703 180.117905 0.779 180.12915 0.279 180.138596 0.143 181.083923 0.154 190.065079 1.012 199.014587 0.107 207.091797 1.216 208.075836 18.125999 208.121826 0.13 218.06015 2.398 225.102463 22.033001 225.154327 0.169 235.085739 0.098 236.071091 0.319 251.081573 8.148 263.081482 1.443 264.06546 0.939 265.133484 0.292 293.128998 2.292 321.123505 12.684 396.97641 0.329 425.008148 0.391 452.140137 0.205 453.039368 0.518 470.149231 6.749 END IONS BEGIN IONS TITLE=CCMSLIB00010145294 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145294 SCANS=15570 41.038685 0.094 45.018761 0.208 45.021305 0.223 53.002209 0.08 56.013134 0.064 58.065094 0.105 59.049168 0.075 69.033386 1.261 71.072876 0.146 74.003746 0.065 86.059952 0.206 91.054131 0.827 107.0495 0.051 118.041367 0.388 119.08564 0.093 152.062698 0.219 153.069351 0.071 156.006378 0.103 170.058807 0.238 173.036392 0.497 173.528168 0.087 176.012756 0.179 178.066071 0.064 179.074295 0.148 180.032623 0.15 180.043304 0.662 180.050827 0.443 180.080688 100.0 180.110397 0.721 180.11795 0.8 180.128815 0.318 180.138809 0.168 180.149918 0.095 180.159775 0.056 181.005112 0.19 181.084076 0.142 190.024689 0.128 190.032593 0.095 190.064911 19.035999 190.097015 0.109 190.105408 0.14 192.082367 0.053 195.091599 0.082 196.075668 0.135 196.953583 0.165 198.052933 0.066 199.015411 2.102 200.050018 0.074 206.083893 0.249 207.091751 5.585 207.108917 0.098 208.075851 1.111 218.059998 5.472 220.112366 0.055 223.0867 0.062 224.948166 0.306 248.107361 0.104 251.081512 0.082 265.133362 0.13 314.994965 0.089 316.002808 0.076 378.963074 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010145295 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145295 SCANS=15571 45.018768 0.196 45.02132 0.221 69.033508 0.163 132.065079 0.101 152.063751 0.146 173.036621 0.207 173.519699 0.094 179.073746 0.183 180.032303 0.175 180.043335 0.663 180.050812 0.404 180.08078 100.0 180.110413 0.736 180.118027 0.79 180.128677 0.287 180.139359 0.16 180.149231 0.069 181.083878 0.147 190.065018 3.73 197.108139 0.07 199.015381 0.746 201.067062 0.069 207.091812 3.464 208.075851 11.566 208.122116 0.072 218.060043 7.806 223.086853 0.076 225.102463 7.503 227.046463 0.084 235.085892 0.139 236.070724 0.454 237.103043 0.078 246.054993 0.2 251.020706 0.077 251.081528 10.917 263.081451 0.569 264.065338 0.692 265.133667 0.829 275.118011 0.109 293.128723 2.295 321.123352 3.253 396.976715 0.696 425.008148 0.196 452.14328 0.064 470.148376 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010145296 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145296 SCANS=15572 45.018738 0.186 45.021328 0.206 52.237114 0.141 52.240288 0.135 149.714264 0.256 152.063263 0.149 173.527237 0.167 179.074554 0.158 180.0327 0.223 180.043228 0.65 180.050995 0.407 180.080795 100.0 180.110535 0.703 180.117905 0.779 180.12915 0.279 180.138596 0.143 181.083923 0.154 190.065079 1.012 199.014587 0.107 207.091797 1.216 208.075836 18.125999 208.121826 0.13 218.06015 2.398 225.102463 22.033001 225.154327 0.169 235.085739 0.098 236.071091 0.319 251.081558 8.148 263.081482 1.443 264.06546 0.939 265.133484 0.292 293.128967 2.292 321.123474 12.684 396.97641 0.329 425.008148 0.391 452.140137 0.205 453.039368 0.518 470.1492 6.749 END IONS BEGIN IONS TITLE=CCMSLIB00010145297 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145297 SCANS=15573 49.244045 0.365 51.022881 0.319 53.038536 0.399 63.022846 0.112 65.038445 0.595 74.028641 0.113 77.038414 0.981 78.033699 0.156 89.038399 0.168 90.033669 0.624 91.0541 0.226 92.049309 0.424 95.048973 6.476 96.044197 0.166 104.04921 0.311 105.033134 0.573 105.044533 0.882 110.059853 0.32 115.053993 0.195 118.065002 0.192 120.080711 0.237 129.044586 0.26 139.054092 0.437 140.049301 0.251 141.069672 0.951 144.055374 0.163 146.059906 1.786 149.702301 0.15 149.705261 0.111 149.70787 0.108 149.711029 0.218 149.713104 0.638 149.716095 0.685 149.718658 0.466 149.72052 0.241 149.723114 0.122 149.727249 0.182 149.737503 0.112 152.06192 0.264 162.559784 0.337 163.061691 0.221 163.563324 0.286 164.049164 0.16 164.061966 0.144 165.069702 12.013 165.072983 0.135 166.064941 3.086 167.072769 2.218 168.080582 0.532 169.064545 0.209 173.514084 0.221 173.52182 0.369 173.523697 0.437 173.525818 0.44 173.531204 0.247 177.057312 0.132 178.06514 0.112 184.075668 0.333 188.04509 0.116 190.064941 1.06 191.060181 0.979 191.072769 0.843 192.067978 2.919 192.080551 1.575 193.075821 1.954 193.088425 1.362 194.083755 0.193 194.096268 0.176 195.091522 0.431 196.075378 0.182 197.107071 0.233 203.06012 0.21 204.080673 0.114 205.075882 6.776 206.083725 0.402 209.070847 0.204 213.069473 0.236 214.06488 0.229 215.056946 0.271 217.063431 0.281 218.071136 1.448 218.08374 1.952 219.079041 1.789 220.086792 1.56 222.046249 0.131 222.091187 0.345 222.096649 0.258 222.09967 0.745 222.102402 0.687 222.598404 0.505 223.086502 0.863 223.09996 0.625 223.601807 0.292 224.061859 0.342 225.057175 0.278 226.064789 0.119 227.072693 0.297 228.080658 0.191 229.075806 0.166 236.049255 0.204 238.064896 0.967 239.059952 0.152 239.072693 0.296 239.079529 0.243 240.068192 0.113 240.080536 0.929 241.075775 0.175 241.088425 0.638 242.083588 0.447 242.096222 0.243 243.091492 0.207 244.075455 0.107 249.056946 0.219 250.064865 0.132 251.060165 0.112 251.072662 0.743 252.067871 0.169 252.080521 0.356 253.075714 0.564 253.088303 0.237 254.083755 0.159 254.096191 0.365 255.091385 0.62 256.082489 1.052 256.086853 0.127 256.099274 0.272 259.069397 0.158 263.059937 0.224 264.067841 0.382 265.075653 0.846 266.083466 1.697 267.078613 0.289 267.091339 0.966 268.086578 0.142 268.099243 1.215 269.094421 0.125 269.107025 1.325 270.102325 0.353 276.068359 0.109 277.075806 0.287 278.071075 0.142 278.083618 0.204 279.091553 0.655 280.086731 0.683 281.094574 0.692 291.078827 0.517 292.086578 0.996 293.094452 4.769 294.102356 5.811 294.106171 0.338 295.11026 1.673 296.098419 0.292 296.11792 50.979 296.132935 0.19 296.137817 0.35 297.121185 0.127 298.133148 0.283 307.11026 0.326 308.118469 0.237 309.126099 0.183 310.133545 0.176 324.021851 0.654 324.043396 0.346 324.112762 100.0 324.202515 0.69 324.22757 0.273 325.115417 0.263 336.11261 0.141 443.186584 14.308 474.22879 3.435 END IONS BEGIN IONS TITLE=CCMSLIB00010145298 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145298 SCANS=15574 49.244045 0.365 105.033134 0.573 120.080811 0.237 146.059982 1.211 162.559662 0.246 163.061996 0.221 163.563477 0.286 173.514084 0.221 173.521439 0.366 173.526535 0.44 173.531204 0.247 195.091507 0.242 205.076263 0.222 215.056946 0.271 222.09639 0.244 222.09967 0.745 222.598419 0.505 223.099838 0.625 223.602081 0.292 239.079529 0.243 256.08252 0.97 294.106171 0.338 295.111267 0.362 296.118042 37.057999 298.133148 0.283 308.118835 0.237 324.021851 0.654 324.043396 0.346 324.112793 100.0 324.202515 0.69 324.22757 0.273 325.115417 0.263 443.186646 14.308 474.22879 3.435 END IONS BEGIN IONS TITLE=CCMSLIB00010145299 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145299 SCANS=15575 49.244045 0.868 105.032753 0.993 173.526535 1.047 222.09639 0.58 222.597931 0.992 223.099518 0.902 239.079529 0.577 256.082428 2.011 324.113068 100.0 443.187042 34.006001 474.22879 8.164 END IONS BEGIN IONS TITLE=CCMSLIB00010145300 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145300 SCANS=15576 105.033279 0.686 120.080811 0.296 146.059982 1.51 162.559662 0.307 163.061996 0.275 163.563477 0.357 173.514084 0.276 173.531204 0.308 195.091507 0.302 205.076263 0.277 215.056946 0.337 256.083038 0.476 294.106171 0.422 295.111267 0.451 296.118042 46.186001 298.133148 0.352 308.118835 0.295 324.021973 0.656 324.043396 0.431 324.112793 100.0 324.202789 0.736 325.114899 0.328 443.185822 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010145301 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145301 SCANS=15577 105.033272 0.573 173.521439 0.366 222.09967 0.745 222.598831 0.505 223.100021 0.625 223.602081 0.292 256.082367 0.97 324.021759 0.654 324.112671 100.0 324.202301 0.69 324.22757 0.273 325.115936 0.252 443.185638 5.173 END IONS BEGIN IONS TITLE=CCMSLIB00010145302 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145302 SCANS=15578 50.015003 0.528 51.022751 1.391 53.038376 0.862 54.018864 0.69 54.021751 0.879 68.049103 1.054 70.065063 0.325 77.038307 3.502 91.053902 0.812 95.048775 16.464001 96.055252 0.567 104.037094 0.265 105.033096 100.0 105.045555 3.386 105.050316 0.859 105.05468 0.419 114.065948 0.272 116.036697 0.63 117.044518 0.317 118.052338 0.585 119.04908 0.58 119.059486 0.285 132.031448 0.388 135.05513 0.384 143.060333 0.367 144.055588 1.11 145.039505 0.595 146.047165 1.685 146.059723 0.287 146.070831 0.593 147.054993 0.413 148.075485 0.698 149.703201 0.186 149.70842 0.173 149.710953 0.334 149.715881 1.297 149.718475 0.417 149.72438 0.256 149.726791 0.223 157.063156 0.373 159.042618 0.267 159.055115 0.399 160.026489 0.348 161.034317 0.318 162.065964 0.352 163.04985 0.551 171.066544 1.626 172.050522 1.594 172.074463 0.505 173.035309 0.315 173.057602 0.323 173.07164 0.278 173.514359 0.275 173.519669 0.557 173.523849 0.66 173.526138 0.468 173.528687 0.527 173.531677 0.414 174.042313 2.134 174.066116 1.439 174.0914 1.216 177.053528 0.685 186.053436 0.826 188.045319 0.305 188.094925 0.291 189.029327 0.541 190.060837 0.573 191.044952 4.496 193.060532 1.921 198.077576 0.458 199.048569 1.089 199.062271 1.297 199.085022 0.327 200.04541 5.237 200.068649 1.02 201.07695 1.49 202.037262 0.353 202.060898 1.335 203.11792 0.502 204.040482 0.265 210.077393 0.279 211.085327 2.493 212.093079 7.027 213.077286 1.323 214.060928 0.349 215.056534 1.426 215.093185 0.642 217.072083 0.9 217.096832 0.382 218.056183 1.465 225.064743 0.915 226.072449 1.155 227.056183 3.327 227.080444 8.097 228.063812 0.959 228.088501 0.819 229.072113 1.613 231.051788 0.478 238.073929 0.563 240.088013 20.531 241.071945 2.665 241.09639 0.569 242.067657 0.891 242.103546 1.758 243.087219 0.693 245.067215 0.499 251.080887 0.466 253.05983 2.239 254.067276 0.828 255.075165 0.756 256.082794 2.355 261.098297 0.68 268.083038 53.300999 268.15036 0.303 269.088776 0.288 270.098694 9.145 271.070221 7.442 277.062378 0.441 486.145447 0.193 486.187683 38.574001 584.163513 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010145303 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145303 SCANS=15579 50.015003 0.528 51.022751 1.391 53.038376 0.862 54.018864 0.69 54.022205 0.879 68.049103 1.054 70.065063 0.325 77.038307 3.502 91.053902 0.812 95.048775 16.464001 96.055252 0.567 104.037094 0.265 105.033096 100.0 105.045555 3.386 105.050316 0.859 105.05468 0.419 114.065948 0.272 116.036697 0.63 117.044518 0.317 118.052338 0.585 119.04908 0.58 119.059486 0.285 132.031448 0.388 135.05513 0.384 143.060333 0.367 144.055588 1.11 145.039505 0.595 146.047165 1.685 146.059723 0.287 146.070831 0.593 147.054993 0.413 148.075485 0.698 149.718353 0.417 157.063156 0.373 159.042618 0.267 159.055115 0.399 160.026489 0.348 161.034317 0.318 162.065964 0.352 163.04985 0.551 171.066544 1.626 172.050522 1.594 172.074463 0.505 173.035309 0.315 173.057602 0.323 173.07164 0.278 173.514359 0.275 173.519669 0.557 173.525925 0.468 173.528687 0.527 173.531677 0.414 174.042313 2.134 174.066116 1.439 174.0914 1.216 177.053528 0.685 186.053436 0.826 188.045319 0.305 188.094925 0.291 189.029327 0.541 190.060837 0.573 191.044952 4.496 193.060532 1.921 198.077576 0.458 199.048569 1.089 199.062271 1.297 199.085022 0.327 200.04541 5.237 200.068649 1.02 201.07695 1.49 202.037262 0.353 202.060898 1.335 203.11792 0.502 204.040482 0.265 210.077393 0.279 211.085327 2.493 212.093079 7.027 213.077286 1.323 214.060928 0.349 215.056534 1.426 215.093185 0.642 217.072083 0.9 217.096832 0.382 218.056183 1.465 225.064743 0.915 226.072449 1.155 227.056183 3.327 227.080444 8.097 228.063812 0.959 228.088501 0.819 229.072113 1.613 231.051788 0.478 238.073929 0.563 240.088013 20.531 241.071945 2.665 241.09639 0.569 242.067657 0.891 242.103546 1.758 243.087219 0.693 245.067215 0.499 251.080887 0.466 253.05983 2.239 254.067276 0.828 255.075165 0.756 256.082794 2.355 261.098297 0.68 268.083038 53.300999 268.15036 0.303 269.088776 0.288 270.098694 9.145 271.070221 7.442 277.062378 0.441 486.187714 38.574001 584.163513 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010145304 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145304 SCANS=15580 50.015003 0.528 51.022751 1.391 53.038376 0.862 68.049103 1.054 70.065063 0.325 77.038307 3.502 91.053902 0.812 95.048775 16.464001 96.055252 0.567 104.037094 0.265 105.033096 100.0 105.045555 3.386 105.050316 0.859 105.05468 0.419 114.065948 0.272 116.036697 0.63 117.044518 0.317 118.052338 0.585 119.04908 0.58 119.059486 0.285 132.031448 0.388 135.05513 0.384 143.060333 0.367 144.055588 1.11 145.039505 0.595 146.047165 1.685 146.059723 0.287 146.070831 0.593 147.054993 0.413 148.075485 0.698 157.063156 0.373 159.042618 0.267 159.055115 0.399 160.026489 0.348 161.034317 0.318 162.065964 0.352 163.04985 0.551 171.066544 1.626 172.050522 1.594 172.074463 0.505 173.035309 0.315 173.057602 0.323 173.07164 0.278 173.525925 0.468 173.530991 0.414 174.042313 2.134 174.066116 1.439 174.0914 1.216 177.053528 0.685 186.053436 0.826 188.045319 0.305 188.094925 0.291 189.029327 0.541 190.060837 0.573 191.044952 4.496 193.060532 1.921 198.077576 0.458 199.048569 1.089 199.062271 1.297 199.085022 0.327 200.04541 5.237 200.068649 1.02 201.07695 1.49 202.037262 0.353 202.060898 1.335 203.11792 0.502 204.040482 0.265 210.077393 0.279 211.085327 2.493 212.093079 7.027 213.077286 1.323 214.060928 0.349 215.056534 1.426 215.093185 0.642 217.072083 0.9 217.096832 0.382 218.056183 1.465 225.064743 0.915 226.072449 1.155 227.056183 3.327 227.080444 8.097 228.063812 0.959 228.088501 0.819 229.072113 1.613 231.051788 0.478 238.073929 0.563 240.088013 20.531 241.071945 2.665 241.09639 0.569 242.067657 0.891 242.103546 1.758 243.087219 0.693 245.067215 0.499 251.080887 0.466 253.05983 2.239 254.067276 0.828 255.075165 0.756 256.082794 2.355 261.098297 0.68 268.083038 53.300999 268.15036 0.303 269.088776 0.288 270.098694 9.145 271.070221 7.442 277.062378 0.441 486.188934 0.995 END IONS BEGIN IONS TITLE=CCMSLIB00010145305 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145305 SCANS=15581 54.018867 1.788 54.022228 2.28 173.514359 0.712 173.519669 1.444 173.532471 0.928 486.187836 100.0 584.163513 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010145306 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145306 SCANS=15582 54.01886 1.697 54.022179 2.357 149.718353 1.156 173.528687 1.46 486.187561 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145307 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145307 SCANS=15583 50.015003 0.528 51.022751 1.391 53.038376 0.862 68.049103 1.054 70.065063 0.325 77.038307 3.502 91.053902 0.812 95.04879 16.464001 96.055252 0.567 104.037094 0.265 105.033112 100.0 105.045563 3.386 105.050316 0.859 105.05468 0.419 114.065948 0.272 116.036697 0.63 117.044518 0.317 118.052338 0.585 119.04908 0.58 119.059486 0.285 132.031448 0.388 135.05513 0.384 143.060333 0.367 144.055588 1.11 145.039505 0.595 146.047165 1.685 146.059723 0.287 146.070831 0.593 147.054993 0.413 148.075485 0.698 157.063156 0.373 159.042618 0.267 159.055115 0.399 160.026489 0.348 161.034317 0.318 162.065964 0.352 163.04985 0.551 171.066544 1.626 172.050522 1.594 172.074463 0.505 173.035309 0.315 173.057602 0.323 173.07164 0.278 173.530991 0.414 174.042313 2.134 174.066116 1.439 174.0914 1.216 177.053528 0.685 186.053436 0.826 188.045319 0.305 188.094925 0.291 189.029327 0.541 190.060837 0.573 191.045013 4.496 193.060471 1.921 198.077576 0.458 199.048569 1.089 199.062271 1.297 199.085022 0.327 200.045395 5.237 200.068649 1.02 201.07695 1.49 202.037262 0.353 202.060898 1.335 203.11792 0.502 204.040482 0.265 210.077393 0.279 211.085358 2.493 212.093094 7.027 213.077286 1.323 214.060928 0.349 215.056534 1.426 215.093185 0.642 217.072083 0.9 217.096832 0.382 218.056183 1.465 225.064743 0.915 226.072449 1.155 227.056229 3.327 227.08049 8.097 228.063812 0.959 228.088501 0.819 229.072113 1.613 231.051788 0.478 238.073929 0.563 240.088028 20.531 241.072021 2.665 241.09639 0.569 242.067657 0.891 242.103622 1.758 243.087219 0.693 245.067215 0.499 251.080887 0.466 253.059692 2.239 254.067276 0.828 255.075165 0.756 256.082916 2.355 261.098297 0.68 268.083069 53.300999 268.15036 0.303 269.088776 0.288 270.098694 9.145 271.070251 7.442 277.062378 0.441 486.188934 0.995 END IONS BEGIN IONS TITLE=CCMSLIB00010145308 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145308 SCANS=15584 54.018867 1.788 54.022228 2.28 173.514359 0.712 173.532471 0.928 486.187805 100.0 584.163513 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010145309 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145309 SCANS=15585 54.01886 1.697 54.022179 2.357 149.718353 1.156 173.528519 1.46 486.187592 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145310 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145310 SCANS=15586 41.026043 0.046 41.038586 4.775 42.033833 0.215 44.013092 7.698 50.015118 2.021 51.022903 68.474998 51.025127 0.169 51.028271 0.065 53.038544 4.106 55.017815 0.138 58.774811 0.143 58.77784 0.191 59.930183 0.111 61.010513 0.119 65.038498 0.124 67.054153 0.217 68.044449 0.165 68.049263 23.629999 68.05146 0.223 68.053459 0.443 68.055748 0.535 68.05777 0.222 69.033264 0.224 69.057144 0.099 70.064819 0.155 75.022827 0.105 75.055038 0.116 76.030846 0.061 77.03373 0.059 77.038452 63.125 77.04084 0.724 77.043518 0.085 79.02108 0.11 79.054054 6.637 79.056175 0.122 80.049126 0.258 81.033371 0.205 82.065002 0.146 85.075836 7.107 85.078224 0.083 85.081093 0.119 86.059845 0.854 89.038452 0.084 91.054092 0.062 92.903603 0.051 95.040443 0.051 95.042564 0.083 95.049019 56.950001 95.051765 0.654 95.05471 0.123 96.044243 0.051 97.053276 0.096 103.054039 0.068 104.049316 0.36 104.909981 0.082 105.020271 0.071 105.022308 0.08 105.026161 0.163 105.029236 0.298 105.03331 100.0 105.036293 1.243 105.039696 0.325 105.044365 9.924 105.047638 0.114 105.050285 1.077 105.054512 0.366 105.059502 0.233 106.041695 0.054 107.060158 0.264 109.075722 0.113 114.054825 9.665 114.057007 0.087 114.05957 0.084 114.062462 0.149 115.054085 0.213 117.057106 0.073 118.064835 0.132 122.059875 13.294 122.062042 0.115 125.070702 2.326 125.081421 0.104 130.064987 0.259 131.081268 3.741 132.065384 0.124 134.059814 0.281 139.923431 0.163 142.097443 0.152 144.080688 0.151 145.075974 0.918 146.060211 0.155 149.713837 0.075 149.716476 0.231 151.958771 0.116 156.068085 0.052 161.107056 0.082 162.054718 0.602 170.917526 0.095 171.076355 0.147 171.091599 0.604 172.075668 0.161 172.913986 0.688 173.107498 0.123 173.523666 0.125 173.525558 0.103 173.527863 0.125 175.901535 0.124 189.102219 4.144 189.92572 0.145 190.086197 0.094 190.924622 0.684 191.117737 0.116 213.91423 0.094 217.097275 2.072 235.035919 0.169 235.05191 0.588 235.06308 0.375 235.085983 0.094 235.089615 0.241 235.093842 0.413 235.096664 0.434 235.107712 90.980003 235.119019 0.27 235.121811 0.637 235.125641 0.142 235.129883 0.083 235.133408 0.085 235.1521 0.58 235.1633 0.738 235.17923 0.256 235.19429 0.138 246.124023 0.352 247.107742 0.223 250.928696 0.35 257.091675 0.142 274.118896 0.672 292.129517 15.086 END IONS BEGIN IONS TITLE=CCMSLIB00010145311 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145311 SCANS=15587 41.038483 0.369 44.012989 0.208 51.022964 0.262 53.038368 0.708 58.774811 0.143 58.778473 0.191 61.010513 0.119 68.044449 0.165 68.049187 23.629999 68.053459 0.443 68.055748 0.535 68.05777 0.222 69.033234 0.224 70.064819 0.155 75.055038 0.116 77.038391 2.232 79.02108 0.11 79.053909 0.805 80.049126 0.258 82.065002 0.146 85.075752 7.107 85.081093 0.119 86.059776 0.854 95.048828 11.408 105.03318 100.0 105.040054 0.325 105.042625 2.123 105.045807 2.092 105.05027 1.077 105.054512 0.366 105.059502 0.233 107.060158 0.264 109.075722 0.113 114.054756 9.665 114.062462 0.149 118.064781 0.132 122.059822 7.952 125.070702 2.326 125.081421 0.104 131.081268 3.741 132.065384 0.124 134.059814 0.281 139.923431 0.163 142.097443 0.152 145.075958 0.918 146.060394 0.155 151.958771 0.116 162.054718 0.602 171.076355 0.147 172.075684 0.161 172.913986 0.688 173.107559 0.123 173.523407 0.125 173.527863 0.125 175.901535 0.124 189.102219 4.144 189.92572 0.145 190.924622 0.684 191.117737 0.116 213.91423 0.094 217.097275 1.855 235.035919 0.169 235.05191 0.588 235.06308 0.375 235.107681 90.980003 235.1521 0.58 235.1633 0.738 235.17923 0.256 235.19429 0.138 246.124023 0.352 247.107742 0.223 250.928696 0.35 257.091675 0.142 274.118896 0.672 292.129517 15.086 END IONS BEGIN IONS TITLE=CCMSLIB00010145312 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145312 SCANS=15588 41.038483 0.369 44.012989 0.208 51.022964 0.262 53.038368 0.708 61.010513 0.119 68.044449 0.165 68.049149 23.629999 68.053604 0.443 68.055748 0.535 68.05777 0.222 69.033234 0.224 70.06469 0.141 77.038361 2.232 79.053909 0.805 80.049126 0.258 82.064949 0.134 85.075684 2.785 86.059654 0.668 95.048828 11.408 105.033142 100.0 105.042625 2.123 105.045807 2.092 105.050316 1.077 105.054512 0.366 105.059502 0.233 114.054703 3.004 118.064781 0.132 122.059776 4.433 131.081421 0.197 139.923431 0.163 145.075806 0.232 172.914429 0.117 173.528259 0.124 175.901535 0.124 189.102142 0.513 190.925079 0.159 235.107971 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010145313 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145313 SCANS=15589 58.774826 0.202 58.778492 0.193 68.049278 14.383 68.053093 0.242 70.064934 0.219 75.055038 0.164 77.039009 0.166 79.021301 0.155 82.065048 0.207 85.075806 10.073 85.081093 0.169 86.059921 1.211 95.049095 0.219 105.033318 40.799 105.040054 0.46 105.050056 0.303 107.060158 0.374 114.054802 13.698 114.062462 0.211 122.059921 11.27 125.070801 2.742 125.081421 0.147 131.08139 3.907 132.065384 0.176 134.059921 0.398 142.097504 0.215 145.075974 1.301 146.060394 0.22 151.958771 0.164 162.05481 0.548 172.075684 0.228 172.913986 0.975 173.107559 0.174 173.523666 0.167 173.527466 0.178 189.102264 5.873 189.92572 0.205 190.924759 0.969 191.117737 0.165 217.097336 2.629 235.036133 0.191 235.052002 0.714 235.063171 0.472 235.107803 100.0 235.152191 0.631 235.163361 0.757 235.179123 0.24 274.119354 0.159 292.129578 1.734 END IONS BEGIN IONS TITLE=CCMSLIB00010145314 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145314 SCANS=15590 58.774796 0.155 58.778461 0.21 68.049141 2.514 79.020851 0.116 85.075661 1.981 86.059601 0.236 105.033241 6.409 109.075722 0.124 114.054634 2.658 122.059669 3.964 125.070625 2.556 131.081161 4.112 134.059677 0.21 142.097366 0.152 145.07605 0.335 162.054657 0.661 171.076355 0.161 172.913788 0.283 173.523163 0.138 189.102127 1.518 190.924377 0.723 213.91423 0.103 217.097168 1.04 235.035736 0.186 235.051819 0.646 235.062988 0.412 235.10759 100.0 235.152039 0.638 235.163254 0.811 235.179291 0.281 235.19429 0.152 246.124023 0.387 247.107742 0.245 250.928696 0.385 257.091675 0.156 274.118835 0.738 292.129517 16.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010145315 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145315 SCANS=15591 41.038483 0.369 44.012989 0.208 51.022964 0.262 53.038368 0.708 61.010513 0.119 68.044449 0.165 68.049149 23.629999 68.053604 0.443 68.055748 0.535 68.05777 0.222 69.033234 0.224 70.06469 0.141 77.038361 2.232 79.053909 0.805 80.049126 0.258 82.064949 0.134 85.075684 2.785 86.059654 0.668 95.048828 11.408 105.033142 100.0 105.042625 2.123 105.045807 2.092 105.050316 1.077 105.054512 0.366 105.059502 0.233 114.054703 3.004 118.064781 0.132 122.059776 4.433 131.081421 0.197 139.923431 0.163 145.075806 0.232 172.914429 0.117 173.528259 0.124 175.901535 0.124 189.102142 0.513 190.925079 0.159 235.107971 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010145316 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145316 SCANS=15592 58.774826 0.202 58.778492 0.193 68.049286 14.383 68.053093 0.242 70.064934 0.219 75.055038 0.164 77.039009 0.166 79.021301 0.155 82.065048 0.207 85.075813 10.073 85.081093 0.169 86.059921 1.211 95.049095 0.219 105.033325 40.799 105.040054 0.46 105.050056 0.303 107.060158 0.374 114.05481 13.698 114.062462 0.211 122.059929 11.27 125.070801 2.742 125.081421 0.147 131.081406 3.907 132.065384 0.176 134.059921 0.398 142.097504 0.215 145.075974 1.301 146.060394 0.22 151.958771 0.164 162.05481 0.548 172.075684 0.228 172.913986 0.975 173.107559 0.174 173.527466 0.178 189.102264 5.873 189.92572 0.205 190.924759 0.969 191.117737 0.165 217.097336 2.629 235.036133 0.191 235.052002 0.714 235.063171 0.472 235.107803 100.0 235.152191 0.631 235.163361 0.757 235.179123 0.24 274.119354 0.159 292.129578 1.734 END IONS BEGIN IONS TITLE=CCMSLIB00010145317 PEPMASS=292.129 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=MCE-DRUG NAME=DANEGAPTIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=BIZKIHUJGMSVFD-MNOVXSKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145317 SCANS=15593 58.774796 0.155 58.778461 0.21 68.049141 2.514 79.020851 0.116 85.075661 1.981 86.059601 0.236 105.033241 6.409 109.075722 0.124 114.054642 2.658 122.059669 3.964 125.070633 2.556 131.081146 4.112 134.059677 0.21 142.097366 0.152 145.07605 0.335 162.054657 0.661 171.076355 0.161 172.913803 0.283 173.523163 0.138 189.102127 1.518 190.924377 0.723 217.097168 1.04 235.035736 0.186 235.051819 0.646 235.062988 0.412 235.107574 100.0 235.152039 0.638 235.163254 0.811 235.179291 0.281 235.19429 0.152 246.124023 0.387 247.107742 0.245 250.928696 0.385 257.091675 0.156 274.118835 0.738 292.129517 16.582001 END IONS BEGIN IONS TITLE=CCMSLIB00010145318 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145318 SCANS=15594 41.038605 0.653 42.033855 0.487 50.015087 1.688 51.022911 14.062 52.030727 0.566 53.038578 0.393 54.033802 0.267 63.022831 2.772 64.018082 0.483 64.030663 0.478 65.03849 16.474001 66.046288 0.825 67.041473 0.445 75.02282 1.668 76.030624 5.269 77.025902 0.38 77.038452 5.795 78.033722 1.137 78.046288 1.753 79.041527 0.377 81.033356 0.684 87.022804 0.63 88.017982 0.338 89.038452 9.709 90.033745 1.537 90.046272 5.618 91.041557 0.546 91.054108 24.527 92.049362 1.676 94.041275 0.301 95.049019 6.759 95.060158 0.867 96.04425 1.67 101.038651 0.297 102.033722 0.562 102.046326 0.704 103.041534 3.558 103.054092 10.666 104.049339 7.994 105.044586 1.162 106.028549 0.448 110.059944 1.028 114.03373 0.419 115.054138 0.283 116.049377 2.518 117.044647 2.038 117.057198 27.726999 117.059311 0.283 118.05249 1.182 118.064995 100.0 118.068565 1.134 119.060265 1.789 119.072769 0.644 120.044327 0.691 121.039444 0.651 122.015114 0.43 124.039062 0.914 126.046356 0.275 128.049347 3.89 129.044647 1.069 129.057327 0.394 130.039856 0.493 130.052414 0.566 130.064972 40.821999 130.067383 0.442 131.060242 28.667999 131.072769 52.233002 131.075211 0.679 132.068008 0.438 132.080673 1.709 133.07579 1.075 134.059845 0.287 135.055191 1.033 136.039246 0.812 137.038559 0.425 138.033752 0.353 139.054138 0.426 140.049377 0.834 143.060211 0.917 144.055542 6.647 144.068115 0.949 144.080551 0.334 145.0634 2.014 145.075897 88.856003 145.078552 0.754 145.081696 0.893 146.059921 3.194 146.08371 51.026001 147.055145 3.74 147.067749 0.639 148.039108 0.99 148.0755 1.145 149.034363 0.846 149.714722 1.689 149.717636 1.394 150.046295 0.737 151.049942 2.171 152.06189 0.422 154.064896 0.677 155.060287 0.277 156.055267 0.271 156.067932 0.37 157.063202 0.618 157.075806 0.609 158.047165 0.564 158.070908 0.486 160.086624 2.273 168.080551 0.36 169.075867 0.804 170.071136 1.292 170.083511 0.278 171.078964 3.594 172.063019 0.695 172.086975 0.449 173.058167 5.18 173.071304 1.994 173.520538 0.865 173.52359 0.893 173.526001 0.714 173.530182 0.897 178.086182 0.721 181.075912 0.287 182.084015 0.766 183.078949 0.368 183.091644 1.686 185.094788 0.433 187.074112 0.621 188.081329 1.347 192.068008 0.423 193.076004 0.595 194.071091 0.647 195.079025 2.141 196.086868 0.904 197.094467 0.323 207.078873 0.344 207.091827 0.586 208.086838 2.741 209.094666 1.276 210.102478 5.5 211.110382 1.498 212.070587 0.395 220.086761 0.284 222.102615 0.982 223.074036 0.413 224.11824 0.431 234.102768 0.515 235.086441 0.429 236.08168 0.435 237.065796 0.404 238.073502 0.28 238.084885 0.367 238.097366 4.154 239.081512 1.282 239.092834 0.31 239.105515 0.334 248.057983 0.601 251.081451 0.383 252.112823 0.382 253.097733 0.324 253.108246 1.372 263.068634 0.512 263.08136 0.901 264.076477 0.674 264.089142 2.438 265.08429 12.394 265.096863 0.542 278.092743 0.388 279.100098 1.741 280.107941 28.337999 281.103149 1.995 289.096222 0.317 291.114105 1.021 306.087402 2.16 306.123505 0.6 307.131226 0.309 322.154602 1.9 323.113647 19.788 365.160492 18.379 END IONS BEGIN IONS TITLE=CCMSLIB00010145319 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145319 SCANS=15595 95.060059 4.718 96.04409 7.911 118.064842 12.038 124.038986 4.631 130.06488 9.917 131.072601 66.567001 133.075699 4.645 136.039291 4.42 145.063461 3.237 145.075729 63.848999 146.083511 41.911999 147.055084 6.083 148.075562 6.228 151.04982 11.812 158.070923 2.644 160.086578 12.37 171.078934 3.772 172.06311 3.781 173.05809 28.187 173.071594 10.848 173.520248 4.704 173.524261 4.066 173.530182 4.882 178.086182 3.924 187.074203 3.381 188.081207 7.332 210.102661 3.323 253.108154 3.325 264.0896 4.535 280.108093 17.143 281.103638 3.121 291.114105 5.557 306.087494 11.752 322.154114 3.964 323.113739 52.445 365.160492 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145320 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145320 SCANS=15596 95.060059 7.088 96.04409 11.884 118.064842 18.084 124.038994 6.957 130.06488 14.898 131.072678 100.0 133.075699 6.978 136.039322 6.64 145.063461 4.862 145.075775 95.917999 146.083603 62.962002 147.055084 9.138 148.075562 9.356 151.049927 11.637 158.070923 3.971 160.0867 18.582001 171.078934 5.667 172.063705 4.854 173.05809 42.344002 173.071732 16.296 173.520584 7.067 173.530182 7.334 178.086182 5.895 187.074203 5.08 188.08139 5.25 210.102661 4.991 253.108154 4.995 264.0896 6.812 280.107697 10.541 291.114105 8.348 323.114075 10.608 END IONS BEGIN IONS TITLE=CCMSLIB00010145321 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145321 SCANS=15597 173.519821 3.626 323.113617 19.624001 365.160461 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145322 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145322 SCANS=15598 124.038971 6.072 131.072495 89.100998 136.039261 5.878 145.075653 79.385002 146.083282 37.004002 151.049744 22.523001 160.086304 11.172 172.062607 7.209 173.05806 24.152 173.071289 8.749 173.524261 7.753 188.081116 13.98 280.108246 32.688 281.103638 5.951 306.087494 22.408001 322.154114 7.558 323.11377 100.0 365.160645 36.785999 END IONS BEGIN IONS TITLE=CCMSLIB00010145323 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145323 SCANS=15599 96.04435 9.52 118.064751 16.245001 124.039101 10.937 130.064941 16.875 131.072693 100.0 136.039276 7.673 145.063461 9.057 145.07576 99.176003 146.083679 58.82 148.07547 8.9 151.049728 10.699 158.070923 7.397 160.086761 14.196 173.058075 38.755001 173.071823 12.556 173.530182 13.661 178.085846 7.644 253.108444 8.974 291.114136 8.49 323.113251 7.932 END IONS BEGIN IONS TITLE=CCMSLIB00010145325 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ganetespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145325 SCANS=15601 131.072662 81.244003 145.075882 72.858002 146.083374 29.975 151.050064 18.886 173.058426 21.882 173.524261 14.059 188.081116 11.478 280.108307 36.417999 306.087952 23.858999 323.114227 100.0 365.160858 59.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010145331 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145331 SCANS=15607 40.79324 0.472 40.795288 0.453 41.038616 0.166 42.033878 0.666 43.017899 0.074 43.029091 0.13 43.054298 0.094 44.047462 0.064 44.049515 1.18 45.03352 0.973 45.684528 1.487 45.687111 2.367 52.018185 0.076 53.002144 0.321 53.038521 0.113 54.033825 0.469 55.017918 0.064 55.029064 0.077 55.054207 0.111 56.049427 0.917 58.065102 0.494 65.038559 0.08 66.033737 0.662 67.028984 1.282 67.041542 0.131 67.0541 0.302 68.0243 0.278 68.049362 3.111 69.03331 0.139 69.044601 3.783 69.049301 0.091 69.05706 0.062 70.028664 0.473 70.060738 0.082 70.065002 1.88 71.049057 0.235 71.060318 0.126 72.044258 0.9 74.059784 0.066 78.033844 0.143 80.049339 0.416 81.044632 0.785 82.065033 0.691 83.060219 0.164 84.044342 0.732 84.080696 0.302 85.052078 0.116 86.059921 1.807 86.07122 0.112 88.018013 0.177 88.075577 0.498 92.049301 0.149 93.044655 1.993 94.028671 0.35 94.039902 0.733 94.065025 0.362 95.024078 0.083 95.060303 3.372 96.044319 0.615 96.055595 0.131 97.039803 0.081 98.059998 0.331 100.018059 0.06 102.788971 0.178 102.797714 0.204 107.060249 0.329 108.024307 0.057 108.055649 0.066 108.068138 0.143 109.039314 0.075 109.076004 0.79 110.059944 0.307 110.071007 0.117 111.055305 0.761 112.075615 2.141 112.085327 0.086 113.070877 2.31 113.08017 0.064 114.033699 0.102 115.028938 0.054 116.036751 0.043 117.044609 0.048 119.06028 0.275 120.05555 0.221 121.076187 0.083 122.059959 0.163 122.070541 0.089 125.013252 0.058 127.028969 0.099 128.012878 0.049 132.06778 0.087 134.039871 0.045 134.071167 0.16 135.035095 0.072 136.086838 0.34 137.070908 9.199 137.080872 0.246 137.095459 0.061 138.014862 0.144 138.066223 0.764 138.091263 0.073 139.086609 0.321 140.030746 0.405 140.036819 0.078 140.049316 0.043 141.025574 0.081 141.044571 0.094 142.039978 0.182 142.052521 0.046 143.023956 0.046 143.048203 0.079 143.059921 0.09 144.055725 0.085 145.01944 0.103 145.03949 0.07 147.035095 0.147 149.038254 0.04 149.051315 0.086 149.711029 0.04 149.713943 0.145 149.716232 0.305 150.014832 0.382 150.046539 0.196 152.024109 0.081 154.039795 0.053 155.02388 0.091 155.035095 0.047 155.04155 0.1 155.060135 0.044 156.025299 0.076 156.055771 0.177 157.019653 0.048 157.063477 0.131 158.021164 0.142 158.070892 0.066 159.05513 0.091 160.050598 0.044 161.050995 0.305 161.082245 0.076 162.046005 0.181 163.029785 0.049 163.048126 0.257 163.065994 0.099 164.031952 0.108 164.06192 0.104 165.025864 0.841 165.04599 1.987 166.020981 0.093 166.041626 0.245 167.041748 1.156 167.047668 0.168 167.058594 0.07 168.02562 0.062 168.051392 0.383 168.055511 0.254 169.050522 0.116 169.063354 0.176 170.021088 0.146 170.034851 0.071 170.053024 0.157 170.071655 0.302 171.035187 0.04 171.066406 0.139 172.030624 0.154 173.025558 0.063 173.034744 0.086 173.05127 0.163 173.517502 0.094 173.521866 0.103 173.524246 0.156 173.526566 0.091 173.530045 0.078 174.046448 0.711 175.029999 0.06 175.049774 0.268 175.054214 0.056 176.062012 0.393 177.026001 0.455 177.069626 0.079 179.042175 0.075 180.055588 0.099 180.113327 0.561 181.056793 0.197 182.054153 0.121 182.072067 0.118 183.036285 0.059 183.064789 0.081 183.079712 0.122 184.07312 0.097 184.087402 0.46 185.032349 0.209 185.052307 1.511 185.095062 1.116 186.047546 0.356 186.067093 0.074 186.102829 0.078 187.047928 4.121 187.065094 0.16 188.043167 1.322 188.061996 4.896 189.045822 0.058 189.057251 4.805 190.041183 1.094 190.07753 0.227 191.041946 0.178 192.036789 2.308 192.054428 0.068 193.041336 0.068 193.050735 0.076 193.057541 0.192 193.063171 0.042 194.052612 1.658 194.058548 0.809 194.071136 0.198 195.036407 0.138 195.06636 1.925 196.050262 0.05 196.069748 0.44 197.032043 0.139 197.050751 0.176 197.082443 0.438 198.046066 0.367 199.041306 0.168 199.04454 0.643 199.046692 0.158 199.099655 0.076 200.057861 0.172 201.059799 0.341 201.062042 0.144 202.063477 0.163 202.07933 0.14 203.042908 0.08 203.072891 0.327 204.055023 0.076 205.050735 0.231 206.05249 0.129 206.058487 0.052 207.046127 0.105 207.064285 0.065 207.066406 0.088 208.06839 2.52 208.074234 0.13 209.063751 1.647 209.082489 0.475 210.047836 1.201 210.077148 0.045 210.080261 0.306 210.083084 0.153 211.048172 0.125 211.06105 0.043 211.098083 0.619 212.018692 0.087 212.043274 11.746 212.055191 0.059 212.061798 0.068 212.081802 0.054 213.037949 0.094 213.057053 0.323 213.060883 0.578 213.063217 0.092 213.099319 0.075 214.052277 0.184 214.058441 1.54 214.064804 0.092 214.077621 0.142 215.023056 0.085 215.043274 1.877 215.063019 0.042 215.072968 10.109 216.057098 0.383 216.079803 0.227 217.057419 0.335 218.052811 0.701 218.058868 0.042 219.048126 1.457 219.066544 0.118 220.058105 0.169 220.061874 0.086 220.066895 0.149 221.064209 0.704 221.069534 0.076 221.082077 0.128 221.086014 0.073 222.051102 0.085 222.077591 13.042 222.090057 0.068 223.085297 1.786 224.093506 0.505 225.056854 0.059 225.063599 0.088 225.101013 0.203 226.059891 0.371 226.10997 0.101 227.068848 0.32 227.077255 0.155 228.074326 0.809 229.069489 0.221 229.088928 0.448 230.054169 0.354 230.082352 0.113 231.067535 0.156 231.103668 0.084 232.061722 0.041 232.068726 0.071 233.063721 0.485 233.069534 0.071 233.083023 0.126 234.058212 0.11 234.077408 0.097 234.083221 0.56 235.079514 4.34 235.085114 0.094 236.065109 0.298 236.093323 6.06 237.038315 0.493 237.063171 0.614 237.089462 0.707 238.059616 0.883 238.072098 0.059 238.109436 0.187 239.046432 0.039 239.054276 15.026 239.06604 0.059 239.072739 0.043 239.093658 0.55 240.069656 0.859 240.074585 0.062 240.101242 0.094 241.070831 0.498 242.083176 0.401 243.09079 0.388 244.073181 0.063 246.076294 0.125 247.069199 0.196 248.092789 0.573 249.08815 0.111 249.090668 0.928 250.070343 0.078 250.098694 0.271 250.104019 0.133 251.079071 0.348 251.105209 0.382 252.074707 0.788 252.123657 0.097 253.079681 0.948 253.118622 0.086 254.063736 0.21 254.089417 1.318 255.084763 1.092 256.069824 0.277 256.099335 0.326 257.062103 0.09 257.090271 0.081 259.099365 0.788 260.074615 0.646 261.058167 0.098 261.08905 1.75 262.095276 2.209 263.072205 0.087 263.104156 2.334 264.085358 0.107 264.11319 0.217 265.07016 0.114 265.120575 0.077 266.083496 0.117 267.080139 0.513 267.136047 0.081 268.084473 0.283 268.120148 0.501 269.092285 0.466 272.100525 0.105 274.090027 0.189 275.082275 0.084 276.108398 0.279 277.120361 0.359 279.105347 4.913 279.135193 0.308 280.081116 0.84 280.116333 0.101 281.097565 0.288 282.09375 1.926 283.09494 0.96 286.109406 0.086 287.086426 0.067 287.119019 0.061 289.099945 0.095 292.08139 0.073 293.088226 0.133 294.096466 0.785 295.095886 1.218 295.132202 0.141 296.111359 1.718 297.100861 0.237 299.111481 0.312 300.125671 0.327 301.120819 0.132 303.117249 0.248 304.101044 0.235 305.118439 0.083 306.116699 1.146 307.091095 0.083 307.09436 0.445 307.130554 17.933001 308.111237 0.323 309.107819 1.174 309.148041 0.083 311.098114 0.091 311.16214 0.426 312.113708 0.077 320.131958 0.412 321.107574 0.884 321.146271 0.133 322.122894 0.126 322.127686 0.101 323.122894 3.807 323.155365 0.07 323.161804 0.303 324.106934 1.046 325.125854 0.134 326.123016 0.591 327.136658 0.888 333.127563 0.335 335.122864 0.345 337.136627 0.084 339.118713 0.104 339.122162 0.072 340.138214 0.81 341.133545 0.117 342.117889 0.246 347.142853 0.968 349.138367 0.185 351.114502 0.085 351.157135 0.279 353.133392 0.679 365.133362 0.91 367.042175 0.137 367.148956 24.747999 367.259583 0.175 371.163361 0.288 379.149323 0.393 381.166229 0.179 391.169037 2.003 393.164856 0.834 409.160004 0.583 411.045532 0.6 411.072968 0.494 411.175049 100.0 411.275116 0.478 411.305084 0.656 411.41394 0.114 412.179596 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010145332 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145332 SCANS=15608 40.793118 0.472 40.795288 0.453 41.038616 0.166 42.033878 0.666 43.017899 0.074 43.029091 0.13 43.054298 0.094 44.047462 0.064 44.049515 1.18 45.03352 0.973 45.684528 1.487 45.687111 2.367 52.018185 0.076 53.002144 0.321 53.038521 0.113 54.033825 0.469 55.017918 0.064 55.029064 0.077 55.054207 0.111 56.049427 0.917 58.065102 0.494 65.038559 0.08 66.033745 0.662 67.028992 1.282 67.041542 0.131 67.0541 0.302 68.0243 0.278 68.049362 3.111 69.03331 0.139 69.044601 3.783 69.049301 0.091 69.05706 0.062 70.028664 0.473 70.060738 0.082 70.065002 1.88 71.049057 0.235 71.060318 0.126 72.044258 0.9 74.059784 0.066 78.033844 0.143 80.049339 0.416 81.044632 0.785 82.065033 0.691 83.060219 0.164 84.044342 0.732 84.080696 0.302 85.052078 0.116 86.059921 1.807 86.07122 0.112 88.075577 0.498 92.049301 0.149 93.044662 1.993 94.028679 0.35 94.039902 0.733 94.065025 0.362 95.024078 0.083 95.060303 3.372 96.044319 0.615 96.055595 0.131 97.039803 0.081 98.059998 0.331 102.788971 0.178 102.797714 0.204 107.060249 0.329 108.055649 0.066 108.068138 0.143 109.039314 0.075 109.076012 0.79 110.059944 0.307 110.071007 0.117 111.055305 0.761 112.075615 2.141 112.085327 0.086 113.070877 2.31 113.08017 0.064 119.06028 0.275 120.05555 0.221 121.076187 0.083 122.059959 0.163 122.070541 0.089 132.06778 0.087 134.071167 0.16 136.086868 0.34 137.070908 9.199 137.080872 0.246 137.095459 0.061 138.066223 0.764 138.091263 0.073 139.086609 0.321 140.030807 0.405 141.025528 0.081 142.040771 0.068 143.04892 0.079 143.059921 0.09 144.055725 0.085 147.03508 0.142 149.051315 0.086 150.046539 0.196 155.04155 0.1 156.055771 0.177 157.063477 0.131 158.021332 0.084 158.070892 0.066 161.051102 0.305 161.082245 0.076 162.045959 0.17 163.048126 0.257 163.065994 0.099 164.032181 0.108 164.06192 0.104 165.026489 0.29 165.046021 1.987 166.041626 0.245 167.041809 1.156 167.058594 0.07 168.051392 0.383 169.050278 0.116 170.053024 0.157 170.071655 0.302 171.066406 0.139 172.031082 0.135 173.034775 0.086 173.05127 0.163 173.517502 0.094 173.52388 0.156 173.530045 0.078 174.04657 0.711 175.049774 0.268 176.062012 0.393 177.026245 0.267 177.069626 0.079 179.042175 0.075 180.055786 0.07 180.113327 0.561 181.056793 0.197 182.054153 0.121 182.072067 0.118 183.064789 0.081 183.079849 0.122 184.07312 0.097 184.087479 0.46 185.032654 0.209 185.052307 1.511 185.095062 1.116 186.047546 0.356 186.067093 0.074 186.102829 0.078 187.047943 4.121 187.065094 0.16 188.043167 1.322 188.062073 4.896 189.057404 4.805 190.04155 1.094 190.07753 0.227 191.041946 0.178 192.036987 2.308 192.054031 0.068 193.041336 0.068 193.057541 0.192 194.052612 1.658 194.071136 0.198 195.036575 0.138 195.066254 1.131 196.069748 0.44 197.032043 0.139 197.050751 0.176 197.082443 0.438 198.046127 0.367 199.04454 0.643 199.046692 0.158 199.099655 0.076 200.057861 0.172 201.059799 0.341 201.062042 0.144 202.063477 0.163 202.07933 0.14 203.043732 0.08 203.072891 0.327 204.055023 0.076 206.05249 0.129 207.046127 0.105 207.064285 0.065 208.06839 2.52 209.063751 1.647 209.083008 0.475 210.047928 1.201 210.080261 0.306 210.083084 0.153 211.048157 0.125 211.098221 0.619 212.018692 0.087 212.04335 11.746 213.03772 0.094 213.060883 0.578 213.099319 0.075 214.058411 1.54 214.077911 0.088 215.023056 0.085 215.043961 1.877 215.073074 10.109 216.057205 0.383 216.079681 0.227 217.057419 0.335 218.052856 0.701 219.048187 1.457 220.058105 0.169 220.066895 0.149 221.064423 0.704 221.086014 0.073 222.051102 0.085 222.07782 13.042 223.085358 1.786 224.093506 0.505 225.063599 0.088 225.101013 0.203 226.059891 0.371 226.10997 0.101 227.068848 0.32 227.077255 0.155 228.074326 0.809 229.069489 0.221 229.088928 0.448 230.054169 0.354 230.082352 0.113 231.067535 0.156 231.103668 0.084 232.068726 0.071 233.063721 0.485 233.083023 0.126 234.058212 0.11 234.083221 0.56 235.079544 4.34 236.065109 0.298 236.093384 6.06 237.038315 0.493 237.063171 0.614 237.089676 0.707 238.059769 0.883 238.109772 0.187 239.054337 15.026 239.093994 0.55 240.069855 0.859 240.101242 0.094 241.070831 0.498 242.083176 0.401 243.09079 0.388 244.073181 0.063 246.075958 0.125 247.069199 0.196 248.092728 0.573 249.090668 0.928 250.070343 0.078 250.098694 0.271 250.104019 0.133 251.079071 0.348 251.105209 0.382 252.074707 0.788 252.123657 0.097 253.079681 0.948 253.118622 0.086 254.063736 0.21 254.089417 1.318 255.084732 1.092 256.069824 0.277 256.099335 0.326 257.062103 0.09 257.090271 0.081 259.099365 0.788 260.074615 0.646 261.058167 0.098 261.089294 1.75 262.095184 2.209 263.072205 0.087 263.104218 2.334 264.085358 0.107 264.11319 0.217 265.07016 0.114 265.120575 0.077 266.083496 0.117 267.080139 0.513 267.136047 0.081 268.084473 0.283 268.120148 0.501 269.092285 0.466 272.100525 0.105 274.090027 0.189 275.082275 0.084 276.108398 0.279 277.120361 0.359 279.105347 4.913 279.135193 0.308 280.081116 0.84 280.116333 0.101 281.097565 0.288 282.093658 1.926 283.09494 0.96 286.109406 0.086 287.086426 0.067 287.119019 0.061 289.099945 0.095 292.08139 0.073 293.088226 0.133 294.096466 0.785 295.095886 1.218 295.132202 0.141 296.111359 1.718 297.100861 0.237 299.111481 0.312 300.125671 0.327 301.120819 0.132 303.117249 0.248 304.101044 0.235 305.118439 0.083 306.116821 1.146 307.09436 0.445 307.130646 17.933001 308.111267 0.323 309.107849 1.174 309.148041 0.083 311.098114 0.091 311.16214 0.426 312.113708 0.077 320.131958 0.412 321.107574 0.884 321.146271 0.133 322.122894 0.126 322.127686 0.101 323.122925 3.807 323.155365 0.07 323.161804 0.303 324.106934 1.046 325.125854 0.134 326.123016 0.591 327.136658 0.888 333.127563 0.335 335.122864 0.345 337.136627 0.084 339.118713 0.104 339.122162 0.072 340.138214 0.81 341.133545 0.117 342.117889 0.246 347.142853 0.968 349.138367 0.185 351.114502 0.085 351.157135 0.279 353.133392 0.679 365.133362 0.91 367.042175 0.137 367.149017 24.747999 367.259583 0.175 371.163361 0.288 379.149323 0.393 381.166229 0.179 391.169037 2.003 393.164856 0.834 409.160004 0.583 411.045532 0.6 411.072968 0.494 411.175049 100.0 411.275116 0.478 411.305084 0.656 411.41394 0.114 412.179596 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010145333 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145333 SCANS=15609 40.793095 1.905 40.7953 1.831 41.038601 0.425 42.033894 1.042 43.054234 0.379 44.049496 2.179 45.033489 1.366 45.684734 1.298 45.687309 1.175 53.00211 0.48 54.033833 0.629 56.049419 1.306 58.065117 0.695 66.033707 0.733 67.028992 1.094 67.053925 0.538 68.049316 6.516 69.033195 0.357 69.044579 4.561 70.028618 0.843 70.064964 5.45 71.049065 0.686 72.04422 3.054 80.049316 0.608 81.044579 1.026 82.06501 1.399 83.06028 0.451 84.044289 1.084 84.080688 0.837 86.059875 4.301 88.0756 1.634 93.044678 3.086 94.028625 0.556 94.039772 0.457 94.06501 0.968 95.060257 11.135 96.044266 1.503 98.059952 1.223 107.060188 0.596 109.075996 2.138 110.059921 0.57 110.070992 0.325 111.055244 2.409 112.075569 8.65 112.085228 0.349 113.070831 7.155 119.060341 0.659 120.055222 0.428 121.076187 0.336 122.059952 0.349 136.086807 1.192 137.070877 37.172001 137.08046 0.958 138.066162 1.298 139.086639 1.011 163.048035 0.628 165.045975 3.641 167.041779 0.849 168.050507 0.361 170.052414 0.567 170.071472 0.52 173.523743 0.629 173.530045 0.316 174.046219 0.568 175.048767 0.637 176.061996 0.59 180.113266 2.265 184.087463 0.723 185.052246 3.189 185.09491 3.622 187.047852 10.203 188.043015 2.639 188.061951 6.691 189.057327 4.668 190.04129 0.669 190.077332 0.36 192.036758 0.927 194.052475 2.922 195.065842 0.984 196.068787 0.802 197.082199 0.786 199.046692 0.637 201.062042 0.583 203.071838 0.4 208.068268 6.636 209.063614 3.051 209.08252 0.48 210.047699 1.159 210.083084 0.62 211.098083 1.209 212.018692 0.353 212.043228 20.603001 213.062302 0.89 214.058624 3.645 214.077911 0.354 215.04512 0.752 215.072968 20.497999 216.05722 0.834 216.079514 0.599 217.058151 0.354 218.052795 0.536 219.04834 1.084 221.06398 1.134 222.051102 0.344 222.077713 23.747999 223.085236 2.897 224.093384 1.457 225.101654 0.498 226.058823 0.823 227.077255 0.624 228.073898 1.623 229.06926 0.667 229.088806 1.347 230.053772 0.449 231.103516 0.338 233.063416 0.729 234.083664 1.861 235.07933 13.382 236.064987 0.874 236.093201 11.852 237.038086 0.537 237.063507 1.885 237.090515 0.888 238.059433 1.31 238.109177 0.556 239.05423 35.202999 239.093628 2.223 240.070312 1.429 241.070206 0.891 242.082901 1.369 243.090378 1.014 248.092148 1.054 249.091721 1.481 250.104019 0.537 251.078476 0.636 251.105072 1.113 252.075134 0.986 252.122879 0.347 253.078293 1.723 254.064041 0.325 254.089569 5.325 255.084702 3.475 256.069824 0.61 256.099426 1.317 259.099213 3.152 260.074463 0.987 261.058502 0.343 261.089539 2.197 262.094879 6.679 263.072205 0.351 263.104095 9.297 264.085602 0.432 264.113159 0.682 266.082855 0.473 267.080261 0.908 268.085449 0.658 268.119965 2.024 269.094299 0.485 272.099762 0.424 274.089233 0.369 276.107605 1.119 277.119659 1.19 279.105316 19.854 279.13501 1.244 280.080963 2.322 280.11618 0.349 281.09845 1.033 282.094269 7.785 283.09549 3.879 286.109406 0.349 294.096375 1.96 295.097229 2.914 295.132935 0.57 296.111389 6.94 297.099792 0.957 299.111023 1.255 300.12561 1.322 301.120178 0.532 303.117065 1.001 304.100403 0.436 306.116699 4.629 307.130554 72.461998 308.111053 0.83 309.10788 3.067 309.148132 0.335 311.098114 0.369 311.16217 1.664 320.131744 1.663 321.1073 1.763 321.146179 0.536 322.122894 0.508 323.122833 15.384 323.161804 1.223 324.106781 4.227 325.124817 0.543 326.122894 2.388 327.136597 3.588 333.128967 0.378 335.12265 0.861 337.135742 0.341 339.118713 0.42 340.138153 3.274 341.133972 0.473 342.117065 0.994 347.142761 3.913 349.138336 0.748 351.113373 0.344 351.157135 1.128 353.133545 2.183 365.13327 2.711 367.042175 0.552 367.148956 100.0 367.259583 0.709 371.163361 1.163 379.149017 1.129 381.166077 0.725 391.169128 8.095 393.164917 3.372 409.159973 2.356 411.175354 64.848 END IONS BEGIN IONS TITLE=CCMSLIB00010145334 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145334 SCANS=15610 45.684483 1.487 45.687084 2.367 102.788971 0.178 102.797714 0.204 173.524033 0.13 367.149902 0.106 411.045532 0.6 411.072968 0.494 411.174988 100.0 411.275116 0.478 411.305084 0.656 411.41394 0.114 412.179596 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010145335 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145335 SCANS=15611 40.793236 0.593 40.795219 0.541 41.038624 1.106 42.033875 4.433 43.017899 0.494 43.029091 0.867 43.054363 0.626 44.047462 0.427 44.049522 7.852 45.033527 6.476 52.018185 0.507 53.002155 2.136 53.038521 0.755 54.033821 3.122 55.017918 0.428 55.029064 0.513 55.054207 0.737 56.049431 6.101 58.065094 3.291 65.038559 0.531 66.033752 4.404 67.028992 8.532 67.041542 0.869 67.054176 2.011 68.0243 1.848 68.049385 20.705999 69.033386 0.926 69.044609 25.174999 69.049301 0.605 69.05706 0.416 70.028679 3.149 70.060738 0.543 70.065025 12.514 71.049057 1.562 71.060318 0.841 72.044289 5.992 74.059784 0.441 78.033844 0.952 80.049347 2.769 81.044647 5.222 82.065048 4.597 83.060173 1.093 84.044357 4.87 84.080704 2.013 85.052078 0.772 86.059952 12.029 86.07122 0.745 88.075562 3.315 92.049301 0.993 93.044655 13.261 94.028702 2.331 94.039917 4.876 94.065033 2.407 95.024078 0.555 95.060341 22.441 96.04435 4.094 96.055595 0.872 97.039803 0.54 98.060043 2.201 107.060272 2.192 108.055649 0.439 108.068138 0.955 109.039314 0.497 109.076019 5.26 110.059959 2.046 110.071014 0.777 111.055359 5.068 112.075668 12.094 112.085457 0.443 113.070915 15.371 113.08017 0.428 119.060242 1.832 120.055702 1.47 122.059959 1.086 122.070541 0.592 132.06778 0.58 134.071167 1.065 136.086914 2.263 137.070969 42.174 137.081253 1.64 137.095459 0.407 138.066238 5.081 138.091263 0.487 139.086594 2.135 140.030807 2.695 141.025528 0.537 142.040771 0.45 143.04892 0.527 143.059921 0.598 144.055725 0.569 147.03508 0.944 149.051315 0.571 150.046539 1.305 155.04155 0.668 156.055771 1.176 157.063477 0.869 158.021332 0.562 158.070892 0.441 161.051102 2.028 161.082245 0.503 162.045959 1.133 163.048172 1.707 163.065994 0.661 164.032181 0.716 164.06192 0.692 165.026489 1.931 165.046051 13.227 166.041626 1.632 167.041809 7.694 167.058594 0.466 168.051605 2.552 169.050278 0.772 170.053558 1.043 170.071732 2.013 171.066406 0.924 172.031082 0.899 173.034775 0.57 173.05127 1.087 173.517502 0.627 174.046631 4.73 175.050354 1.786 176.062027 2.617 177.026245 1.779 177.069626 0.525 179.042175 0.497 180.055786 0.465 180.113464 1.446 181.056793 1.313 182.054153 0.804 182.072067 0.784 183.064789 0.54 183.079849 0.812 184.07312 0.645 184.087479 3.062 185.032654 1.391 185.052338 10.053 185.095169 7.426 186.047546 2.369 186.067093 0.494 186.102829 0.52 187.048004 27.426001 187.065094 1.068 188.043243 8.801 188.062119 32.582001 189.057419 31.981001 190.041595 7.282 190.077606 1.511 191.041946 1.185 192.037003 15.362 192.054031 0.452 193.041336 0.456 193.057541 1.281 194.052673 11.034 194.071136 1.32 195.036575 0.921 195.066345 7.529 196.07019 2.93 197.032043 0.927 197.050751 1.171 197.08255 2.914 198.046127 2.441 199.04454 4.281 199.099655 0.509 200.057861 1.143 201.059799 2.269 202.063477 1.087 202.07933 0.929 203.043732 0.534 203.073212 2.179 204.055023 0.503 206.05249 0.857 207.046127 0.697 207.064285 0.433 208.068466 16.771999 209.063812 10.959 209.08313 3.159 210.047974 7.992 210.080261 2.039 211.048157 0.83 211.098297 4.12 212.043411 78.175003 213.03772 0.624 213.060333 3.846 213.099319 0.5 214.058289 10.246 215.023056 0.565 215.043854 12.492 215.07312 67.277 216.057205 2.546 216.079788 1.512 217.05722 2.233 218.052872 4.665 219.048157 9.698 220.058105 1.126 220.066895 0.993 221.06459 4.685 221.086014 0.489 222.077866 86.801003 223.085403 11.884 224.093582 3.358 225.063599 0.585 225.100632 1.353 226.060471 2.471 226.10997 0.674 227.068848 2.127 228.074539 5.387 229.069672 1.47 229.08902 2.984 230.054291 2.354 230.082352 0.754 231.067535 1.035 231.103836 0.475 232.068726 0.476 233.063828 3.224 233.083023 0.839 234.058212 0.729 234.082855 3.729 235.079697 28.881001 236.065201 1.984 236.09346 40.334 237.038376 3.278 237.062912 4.084 237.089417 4.704 238.059891 5.878 238.110214 1.244 239.054413 100.0 239.094421 3.242 240.069656 5.719 240.101242 0.625 241.071106 3.313 242.08342 2.67 243.091064 2.583 244.073181 0.422 246.075958 0.834 247.069199 1.307 248.093002 3.815 249.090256 6.179 250.070343 0.522 250.098694 1.804 251.07933 2.318 251.105316 2.545 252.07457 5.242 252.124329 0.648 253.080307 6.308 253.118622 0.573 254.063629 1.397 254.089264 8.404 255.084763 7.269 256.069824 1.843 256.099213 1.957 257.062103 0.597 257.090271 0.541 259.099518 5.241 260.074677 4.297 261.057892 0.655 261.089203 11.648 262.095428 14.704 263.104309 15.533 264.085114 0.665 264.11319 1.444 265.07016 0.757 265.120575 0.509 266.084473 0.511 267.080078 3.412 267.136047 0.542 268.083923 1.883 268.120544 1.443 269.091766 3.099 272.101501 0.554 274.090393 1.256 275.082275 0.558 276.109161 1.859 277.120911 2.392 279.105438 14.564 279.135559 1.03 280.081207 5.59 280.116455 0.672 281.096771 1.919 282.092926 11.442 283.094177 4.412 287.086426 0.449 287.119019 0.409 289.099945 0.632 292.08139 0.483 293.088226 0.883 294.096527 5.226 295.095062 8.108 295.130646 0.429 296.111359 8.582 297.102478 1.021 299.111908 2.078 300.125763 1.867 301.121735 0.62 303.117523 0.985 304.101349 1.564 305.118439 0.551 306.117035 5.113 307.09436 2.96 307.130798 71.334 308.111389 2.15 309.107849 7.811 309.147888 0.41 311.162109 2.837 312.113708 0.51 320.132416 1.35 321.107697 5.881 321.146423 0.664 322.127686 0.673 323.123077 13.001 323.155365 0.468 324.107178 4.843 325.127136 0.71 326.123291 1.813 327.136871 1.846 333.127167 2.228 335.122986 2.294 337.137817 0.407 339.122162 0.482 340.138336 2.177 341.132721 0.417 342.119873 0.678 347.143311 0.938 349.138397 0.832 351.115997 0.432 353.13327 4.52 365.133453 6.056 367.149323 35.216999 379.149536 2.616 381.166412 0.855 391.168365 1.384 393.164703 1.924 409.160156 0.673 411.175568 6.597 END IONS BEGIN IONS TITLE=CCMSLIB00010145336 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145336 SCANS=15612 40.793095 1.905 40.7953 1.831 41.038601 0.425 42.033894 1.042 43.054234 0.379 44.049496 2.179 45.033489 1.366 45.684734 1.298 45.687309 1.175 53.00211 0.48 54.033833 0.629 56.049419 1.306 58.065117 0.695 66.033707 0.733 67.028992 1.094 67.053925 0.538 68.049362 6.516 69.033195 0.357 69.044586 4.561 70.028618 0.843 70.06501 5.45 71.049065 0.686 72.044258 3.054 80.049316 0.608 81.044579 1.026 82.06501 1.399 83.06028 0.451 84.044289 1.084 84.080688 0.837 86.059929 4.301 88.0756 1.634 93.044678 3.086 94.028625 0.556 94.039772 0.457 94.06501 0.968 95.06031 11.135 96.044266 1.503 98.059952 1.223 107.060188 0.596 109.075996 2.138 110.059921 0.57 110.070992 0.325 111.055244 2.409 112.075615 8.65 112.085228 0.349 113.070885 7.155 119.060341 0.659 120.055222 0.428 121.076187 0.336 122.059952 0.349 136.086807 1.192 137.070923 37.172001 137.08046 0.958 138.066162 1.298 139.086639 1.011 163.048035 0.628 165.045975 3.641 167.041779 0.849 168.050507 0.361 170.052414 0.567 170.071472 0.52 173.523743 0.629 174.046219 0.568 175.048767 0.637 176.061996 0.59 180.113266 2.265 184.087463 0.723 185.052246 3.189 185.095001 3.622 187.047928 10.203 188.043015 2.639 188.062057 6.691 189.057419 4.668 190.04129 0.669 190.077332 0.36 192.036758 0.927 194.052521 2.922 195.065842 0.984 196.068787 0.802 197.082199 0.786 199.046692 0.637 201.062042 0.583 203.071838 0.4 208.068298 6.636 209.063614 3.051 209.08252 0.48 210.047699 1.159 210.083084 0.62 211.098083 1.209 212.018692 0.353 212.043335 20.603001 213.062302 0.89 214.058624 3.645 214.077911 0.354 215.04512 0.752 215.073074 20.497999 216.05722 0.834 216.079514 0.599 217.058151 0.354 218.052795 0.536 219.04834 1.084 221.06398 1.134 222.051102 0.344 222.077789 23.747999 223.085236 2.897 224.093384 1.457 225.101654 0.498 226.058823 0.823 227.077255 0.624 228.073898 1.623 229.06926 0.667 229.088806 1.347 230.053772 0.449 231.103516 0.338 233.063416 0.729 234.083664 1.861 235.079407 13.382 236.064987 0.874 236.093292 11.852 237.038086 0.537 237.063507 1.885 237.090515 0.888 238.059433 1.31 238.109177 0.556 239.054291 35.202999 239.093628 2.223 240.070312 1.429 241.070206 0.891 242.082901 1.369 243.090378 1.014 248.092148 1.054 249.091721 1.481 250.104019 0.537 251.078476 0.636 251.105072 1.113 252.075134 0.986 252.122879 0.347 253.078293 1.723 254.064041 0.325 254.089813 5.325 255.084702 3.475 256.069824 0.61 256.099426 1.317 259.099243 3.152 260.074463 0.987 261.058502 0.343 261.089539 2.197 262.094971 6.679 263.072205 0.351 263.104187 9.297 264.085602 0.432 264.113159 0.682 266.082855 0.473 267.080261 0.908 268.085449 0.658 268.119965 2.024 269.094299 0.485 272.099762 0.424 274.089233 0.369 276.107605 1.119 277.119659 1.19 279.105408 19.854 279.13501 1.244 280.080963 2.322 280.11618 0.349 281.09845 1.033 282.09436 7.785 283.09549 3.879 286.109406 0.349 294.096375 1.96 295.09729 2.914 295.132935 0.57 296.111389 6.94 297.099792 0.957 299.111023 1.255 300.12561 1.322 301.120178 0.532 303.117065 1.001 304.100403 0.436 306.11673 4.629 307.130646 72.461998 308.111053 0.83 309.10788 3.067 309.148132 0.335 311.098114 0.369 311.16217 1.664 320.131744 1.663 321.1073 1.763 321.146179 0.536 322.122894 0.508 323.122864 15.384 323.161804 1.223 324.106842 4.227 325.124817 0.543 326.122894 2.388 327.136749 3.588 333.128967 0.378 335.12265 0.861 337.135742 0.341 339.118713 0.42 340.138153 3.274 341.133972 0.473 342.117065 0.994 347.142822 3.913 349.138336 0.748 351.113373 0.344 351.157135 1.128 353.133545 2.183 365.13327 2.711 367.042175 0.552 367.149017 100.0 367.259583 0.709 371.163361 1.163 379.149017 1.129 381.166077 0.725 391.169281 8.095 393.165131 3.372 409.159973 2.356 411.175415 64.848 END IONS BEGIN IONS TITLE=CCMSLIB00010145337 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145337 SCANS=15613 45.682873 0.132 45.684479 1.487 45.687088 2.367 102.788971 0.178 102.797714 0.204 173.524033 0.13 367.149902 0.106 411.045532 0.6 411.072968 0.494 411.175018 100.0 411.275116 0.478 411.305084 0.656 411.41394 0.114 412.179596 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010145338 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145338 SCANS=15614 50.912739 1.482 50.915661 1.543 68.0494 6.026 70.065063 2.935 72.080605 100.0 72.084343 1.437 84.068161 1.359 125.015144 21.063 137.015182 2.817 148.086975 3.828 149.094925 2.894 149.696899 0.59 149.700485 0.647 149.704483 1.381 149.708771 1.75 149.71254 2.26 149.71553 3.953 149.717972 3.358 149.720673 2.375 149.724533 1.787 149.728836 1.204 149.732864 0.761 150.102524 13.002 159.079544 1.603 160.086838 1.193 161.094559 1.828 162.102875 2.453 165.102234 4.233 172.08786 1.173 173.515259 1.242 173.522476 1.996 173.524506 2.057 174.102676 66.397003 176.118347 9.422 188.118683 1.531 189.113495 2.77 191.117401 1.793 192.113174 12.357 196.05246 2.904 200.118317 4.977 215.129089 1.312 216.136887 3.643 217.120331 1.366 217.144928 68.496002 218.12886 1.157 222.067947 3.559 235.155258 29.141001 369.147461 3.011 387.157837 25.500999 458.231232 82.085999 END IONS BEGIN IONS TITLE=CCMSLIB00010145339 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145339 SCANS=15615 50.912739 1.482 50.915661 1.543 68.0494 6.026 70.065063 2.935 72.080605 100.0 72.084343 1.437 84.068161 1.359 125.01516 21.063 137.015182 2.817 148.086975 3.828 149.094925 2.894 150.102524 13.002 159.079544 1.603 160.086838 1.193 161.094559 1.828 162.102875 2.453 165.102234 4.233 172.08786 1.173 173.515259 1.242 173.523926 2.018 174.102692 66.397003 176.118347 9.422 188.118683 1.531 189.113495 2.77 191.117401 1.793 192.113174 12.357 196.05246 2.904 200.118317 4.977 215.129089 1.312 216.136887 3.643 217.120331 1.366 217.144958 68.496002 218.12886 1.157 222.068008 3.559 235.155289 29.141001 369.147705 3.011 387.15799 25.500999 458.231232 82.085999 END IONS BEGIN IONS TITLE=CCMSLIB00010145340 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145340 SCANS=15616 68.0494 6.026 70.065063 2.935 72.080658 100.0 72.084343 1.437 72.08548 1.416 84.068161 1.359 125.01516 21.063 137.015182 2.817 148.086975 3.828 149.094925 2.894 150.102524 13.002 159.079544 1.603 160.086838 1.193 161.094559 1.828 162.102875 2.453 165.102234 4.233 172.08786 1.173 173.523926 2.018 174.102692 66.397003 176.118347 9.422 188.118683 1.531 189.113495 2.77 191.117401 1.793 192.113174 12.357 196.05246 2.904 200.118317 4.977 215.129089 1.312 216.136887 3.643 217.120331 1.366 217.144928 68.496002 218.12886 1.157 222.068008 3.559 235.15538 29.141001 369.147644 2.076 387.156769 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010145341 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145341 SCANS=15617 50.912739 1.805 50.915634 1.88 72.080292 4.301 173.515259 1.513 235.154022 1.463 369.149689 1.369 387.158173 12.235 458.231262 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145342 PEPMASS=458.232 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=MCE-DRUG NAME=Ipatasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1 INCHIAUX=GRZXWCHAXNAUHY-NSISKUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145342 SCANS=15618 50.915695 2.135 72.080299 25.84 217.146362 2.173 235.154968 6.882 369.147034 5.435 387.15799 46.028 458.231171 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145343 PEPMASS=474.271 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=MCE-DRUG NAME=Ximelagatran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 INCHIAUX=ZXIBCJHYVWYIKI-PZJWPPBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145343 SCANS=15619 41.038597 0.525 42.033855 7.696 44.049454 5.394 49.537308 0.2 50.015072 0.584 51.022896 5.37 53.03854 1.293 55.017803 0.436 55.05418 14.133 56.049389 3.506 59.049084 0.518 60.044323 1.845 63.02282 0.527 65.038483 1.072 67.0541 35.719002 67.056236 0.329 68.049347 0.434 69.069763 0.6 70.065018 0.379 74.014946 0.201 75.022789 0.323 76.030602 1.042 76.039078 1.782 76.075592 0.3 77.038445 1.691 78.033676 0.653 79.054108 1.275 80.049294 0.153 80.061897 0.582 81.057213 0.404 81.069763 0.215 82.06501 1.93 83.072838 0.246 83.085426 0.177 84.044266 0.263 88.039124 1.993 88.075546 0.203 89.038429 1.812 90.046249 0.782 91.054115 2.061 93.06974 7.357 94.065033 0.221 94.077591 0.375 95.049011 2.979 95.081764 0.301 95.085358 82.696999 95.088173 1.025 95.091606 0.655 95.096176 0.592 95.09919 0.426 96.044266 0.386 96.080673 1.688 101.070763 0.622 102.033623 0.234 102.046219 1.612 102.054924 0.245 104.049339 0.861 104.068222 0.149 104.070419 55.485001 104.073578 0.675 104.075752 0.228 105.044579 0.527 106.065025 0.305 107.049004 0.901 109.0886 0.132 110.096375 0.221 111.104065 1.343 115.0541 0.478 116.049316 0.631 116.061928 0.231 116.070419 2.833 117.05719 0.463 119.060234 0.152 120.04409 0.134 124.111877 12.417 130.039764 0.203 131.060211 1.486 132.04422 26.162001 132.046539 0.323 132.068024 0.717 132.080612 0.184 133.075836 0.149 137.07077 0.571 141.057068 0.17 142.065079 0.591 143.07283 0.717 144.080734 0.215 145.076004 0.243 147.055161 0.264 148.086746 0.421 149.070801 22.566 149.073578 0.235 149.713715 0.344 149.716278 0.674 163.086472 0.677 164.081863 0.69 166.097519 1.554 170.117538 1.727 173.521729 0.246 173.523804 0.562 173.526291 0.362 176.08165 0.348 178.097412 1.225 185.070786 0.177 186.078644 0.179 187.086594 0.428 189.102188 0.206 198.105423 0.654 198.115692 0.437 198.134842 0.227 198.138046 0.548 198.140167 0.418 198.148804 100.0 198.157166 0.353 198.159698 0.511 198.162796 0.18 198.165695 0.186 198.191833 0.714 198.203461 0.294 202.097549 0.302 203.081482 0.303 204.113113 1.365 215.105316 0.174 220.108109 19.035999 232.108093 2.005 249.111786 0.442 249.134659 26.521 261.134552 3.954 277.130249 0.364 400.235168 0.696 474.27124 8.083 END IONS BEGIN IONS TITLE=CCMSLIB00010145344 PEPMASS=474.271 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=MCE-DRUG NAME=Ximelagatran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 INCHIAUX=ZXIBCJHYVWYIKI-PZJWPPBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145344 SCANS=15620 42.033661 0.349 44.049267 1.27 55.053875 0.482 56.049217 0.934 67.053864 4.06 76.038895 1.197 88.038818 0.349 93.069557 1.198 95.085182 39.132999 95.091782 0.655 95.096176 0.592 95.09919 0.426 101.070702 0.292 104.070274 22.943001 111.103851 0.349 116.070282 2.447 124.11174 6.858 131.060013 0.769 132.044098 4.676 137.070618 0.571 149.07077 18.398001 163.086487 0.539 164.08223 0.333 166.097595 1.078 170.117493 1.503 173.523453 0.555 173.525467 0.526 176.081482 0.335 178.097412 0.369 198.105423 0.654 198.115692 0.437 198.148788 100.0 198.191833 0.714 198.203461 0.294 204.113174 0.496 220.108246 4.967 232.108185 0.882 249.111786 0.442 249.134689 26.521 261.134613 3.954 277.130249 0.364 400.235168 0.696 474.27124 8.083 END IONS BEGIN IONS TITLE=CCMSLIB00010145345 PEPMASS=474.271 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=MCE-DRUG NAME=Ximelagatran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 INCHIAUX=ZXIBCJHYVWYIKI-PZJWPPBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145345 SCANS=15621 42.033661 0.893 44.049267 3.244 55.053875 1.232 56.049217 2.386 67.053864 10.374 76.038895 3.059 88.038818 0.892 93.069557 3.061 95.085167 100.0 95.091782 1.674 95.096176 1.512 95.09919 1.089 101.070702 0.746 104.070206 58.626999 111.103851 0.891 116.070282 6.252 124.11174 17.525999 131.060013 1.966 132.044098 11.949 137.070618 1.459 149.070755 47.014 163.086487 1.377 164.08223 0.852 166.097473 2.754 170.117493 3.84 176.081482 0.856 178.097412 0.943 198.148819 35.215 204.113174 1.267 220.108307 10.167 232.108322 1.385 END IONS BEGIN IONS TITLE=CCMSLIB00010145346 PEPMASS=474.271 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=MCE-DRUG NAME=Ximelagatran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 INCHIAUX=ZXIBCJHYVWYIKI-PZJWPPBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145346 SCANS=15622 95.085442 1.954 104.070465 7.785 149.070892 2.493 166.097931 0.388 173.525467 0.526 198.105255 0.654 198.148682 100.0 198.191605 0.714 198.203461 0.294 220.108139 4.967 232.108109 0.882 249.134476 26.136999 261.134399 3.954 277.130127 0.364 474.269226 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010145347 PEPMASS=474.271 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=MCE-DRUG NAME=Ximelagatran [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 INCHIAUX=ZXIBCJHYVWYIKI-PZJWPPBQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145347 SCANS=15623 95.085938 0.329 104.070374 1.187 149.071121 0.43 173.523453 0.657 198.105652 0.581 198.115692 0.517 198.148926 100.0 198.192093 0.726 220.108643 0.823 249.111786 0.523 249.134888 31.386999 261.134949 2.853 277.130432 0.304 400.235168 0.824 474.271332 9.565 END IONS BEGIN IONS TITLE=CCMSLIB00010145348 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145348 SCANS=15624 41.038628 1.615 41.266563 0.114 42.033882 1.273 43.017929 0.076 50.015137 0.151 51.022949 2.563 52.0182 0.282 52.030769 0.104 53.002228 0.24 53.038589 13.602 54.033833 0.657 54.04641 0.139 55.017872 0.299 55.041698 0.152 55.054249 0.075 56.049503 0.119 63.022919 0.353 64.018234 0.08 64.030746 0.105 65.038544 10.846 66.033768 0.277 66.046356 0.297 67.041611 0.575 67.054184 27.569 67.05629 0.302 67.058411 0.149 68.049423 0.323 77.038544 0.952 78.033768 2.427 79.029152 0.105 79.041588 0.979 79.054192 2.266 80.049446 0.68 81.033447 0.677 81.057213 0.135 82.065079 1.371 90.033798 0.211 91.041649 0.274 92.049416 2.663 93.044662 0.764 93.057266 3.362 94.028664 0.586 94.061516 0.13 94.065079 39.516998 94.067902 0.518 95.049103 5.307 95.060387 0.226 96.044334 0.927 104.049484 0.2 105.044701 0.775 106.028862 0.41 106.052521 0.167 106.065117 6.139 107.060287 0.27 108.044342 0.635 109.052177 0.98 109.076027 0.441 110.060036 0.807 112.07563 0.075 117.044655 0.15 118.05249 0.94 119.055206 0.106 119.060356 28.493999 119.063057 0.223 119.065369 0.155 120.044342 0.421 121.039558 4.474 121.076042 0.21 122.05999 14.699 122.062164 0.194 122.065132 0.114 123.055275 0.833 123.067802 0.25 124.039124 0.155 126.054749 0.084 135.055313 0.821 136.063034 0.108 137.070923 1.97 138.055084 0.22 138.066223 3.717 147.055313 3.385 148.039291 1.301 148.063126 1.243 149.07103 3.903 149.084778 0.133 149.711685 0.304 149.713989 0.151 149.715744 0.25 150.026505 0.427 150.032852 0.405 150.04567 0.212 150.04776 0.608 150.054947 100.0 150.061935 0.774 150.064072 0.256 150.066193 0.166 150.083817 0.511 150.091827 0.236 152.070557 0.216 164.058167 0.286 165.055283 0.093 165.057602 0.246 165.065933 38.896 165.073975 0.3 165.076324 0.095 166.073898 0.626 168.065689 0.848 173.521515 0.079 173.524414 0.345 269.103912 0.453 287.11441 13.668 END IONS BEGIN IONS TITLE=CCMSLIB00010145349 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145349 SCANS=15625 42.033974 0.396 51.02301 0.296 53.03862 1.125 65.038582 1.47 67.054214 3.889 67.058411 0.19 68.049438 0.279 77.038689 0.291 78.033806 1.522 79.05423 0.468 80.049545 0.797 81.033501 0.205 82.065125 1.314 92.049454 2.228 93.057419 0.339 94.065117 13.696 95.04908 0.403 95.060493 0.289 96.044289 0.32 106.028862 0.524 106.065147 3.052 108.044365 0.232 109.052315 0.417 109.076057 0.564 110.060158 0.855 118.052605 0.194 119.060417 36.444 120.044357 0.539 121.039711 1.286 122.060135 7.625 123.055382 0.977 123.067802 0.32 135.055389 1.05 137.071014 2.277 138.055313 0.281 138.066299 4.753 147.055405 4.33 148.039337 1.664 148.063171 1.59 149.071091 4.991 149.084778 0.17 149.711685 0.389 150.026505 0.546 150.032852 0.518 150.055038 100.0 150.083817 0.654 150.091827 0.302 152.070557 0.276 164.058365 0.328 165.066086 25.205999 166.073898 0.8 168.065689 1.085 173.524078 0.442 269.103912 0.579 287.11441 17.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010145350 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145350 SCANS=15626 42.033974 1.086 51.02301 0.812 53.03862 3.088 65.038582 4.033 67.054214 10.672 67.058411 0.521 68.049438 0.765 77.038689 0.798 78.033806 4.176 79.05423 1.284 80.049545 2.187 81.033501 0.563 82.065125 3.606 92.049454 6.113 93.057419 0.93 94.065109 37.580002 95.04908 1.105 95.060493 0.792 96.044289 0.878 106.028862 1.438 106.065132 8.374 108.044365 0.637 109.052315 1.145 109.076057 1.547 110.060158 2.347 118.052605 0.533 119.06041 100.0 120.044357 1.478 121.039711 3.53 122.060104 20.924 123.055359 2.186 123.067802 0.878 135.055389 2.881 137.070999 6.248 138.055313 0.771 138.065994 0.55 147.055389 11.88 148.039368 4.565 148.063171 4.363 149.071075 13.696 149.084778 0.465 150.055054 43.729 152.070557 0.756 164.058365 0.901 165.066055 35.979 168.065689 2.976 173.523972 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010145351 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145351 SCANS=15627 94.065285 1.0 106.065285 0.37 119.060532 2.529 121.039719 0.358 122.06028 1.518 123.055389 1.054 137.071045 1.242 138.066406 3.657 147.055542 0.615 148.039444 0.775 149.071136 1.214 150.026535 0.578 150.032913 0.558 150.055115 100.0 150.083954 0.636 165.066147 27.181 166.07399 0.863 168.065689 0.56 173.525925 0.25 269.104584 0.625 287.114594 1.455 END IONS BEGIN IONS TITLE=CCMSLIB00010145352 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145352 SCANS=15628 94.065025 0.222 119.060493 0.343 122.060127 0.244 123.055405 0.412 137.071014 0.214 138.066238 4.753 148.038773 0.212 149.711685 0.389 150.026474 0.546 150.032791 0.431 150.054962 100.0 150.083679 0.654 150.091827 0.302 165.065964 10.142 166.073746 0.464 173.522446 0.235 269.102936 0.4 287.11441 17.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010145353 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145353 SCANS=15629 42.033974 1.086 51.02301 0.812 53.03862 3.088 65.038582 4.033 67.054253 10.672 67.058411 0.521 68.049438 0.765 77.038689 0.798 78.033844 4.176 79.05423 1.284 80.049545 2.187 81.033501 0.563 82.065155 3.606 92.0495 6.113 93.057419 0.93 94.065147 37.580002 95.04908 1.105 95.060493 0.792 96.044289 0.878 106.028862 1.438 106.06517 8.374 108.044365 0.637 109.052315 1.145 109.076057 1.547 110.060158 2.347 118.052605 0.533 119.060455 100.0 120.044357 1.478 121.039711 3.53 122.060165 20.924 123.055359 2.186 123.067802 0.878 135.055389 2.881 137.07103 6.248 138.055313 0.771 138.065994 0.55 147.055405 11.88 148.039398 4.565 148.063171 4.363 149.071106 13.696 149.084778 0.465 150.055084 43.729 152.070557 0.756 164.058365 0.901 165.066086 35.979 168.065765 2.976 173.523972 1.212 END IONS BEGIN IONS TITLE=CCMSLIB00010145354 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145354 SCANS=15630 94.065285 1.0 106.065285 0.37 119.060585 2.529 121.039719 0.358 122.06028 1.518 123.055389 1.054 137.071045 1.242 138.066422 3.657 147.055542 0.615 148.039444 0.775 149.071213 1.214 150.026535 0.578 150.032913 0.558 150.055145 100.0 150.083954 0.636 165.066177 27.181 166.07399 0.863 168.065689 0.56 173.525925 0.25 269.104584 0.625 287.114594 1.455 END IONS BEGIN IONS TITLE=CCMSLIB00010145355 PEPMASS=287.114 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=MCE-DRUG NAME=Pyridoxal isonicotinoyl hydrazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O INCHI=InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+ INCHIAUX=BQYIXOPJPLGCRZ-REZTVBANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145355 SCANS=15631 94.065025 0.222 119.060493 0.343 122.060127 0.244 123.055405 0.412 137.071014 0.214 138.066269 4.753 148.038773 0.212 150.026474 0.546 150.032791 0.431 150.054977 100.0 150.083679 0.654 150.091827 0.302 165.065994 10.142 166.073746 0.464 173.522446 0.235 269.102936 0.4 287.114349 17.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010145356 PEPMASS=421.15 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=MCE-DRUG NAME=Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 INCHIAUX=LLXISKGBWFTGEI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145356 SCANS=15632 41.038639 0.079 42.033859 0.111 44.049534 2.302 46.968357 0.028 48.983978 0.096 50.015121 3.656 51.022949 7.147 52.030762 1.423 52.739605 0.029 53.038601 0.722 54.033833 0.054 55.017921 0.027 56.013054 0.279 56.049454 0.17 62.015076 0.25 62.059937 0.142 63.022896 1.455 64.030716 0.079 65.038536 0.443 66.046349 0.208 67.041656 0.039 68.049431 0.462 69.033424 0.058 72.983894 0.854 74.005806 0.254 74.015038 2.061 74.999535 0.221 75.022858 0.711 76.030685 5.389 76.033211 0.049 77.034073 0.051 77.038544 2.376 77.040558 0.045 78.046349 1.37 79.054207 0.215 81.03347 0.052 84.04425 0.226 85.075935 0.368 86.015022 0.108 87.022858 0.336 87.091553 0.101 89.038513 3.103 89.040939 0.054 90.033745 0.04 90.041946 0.028 90.046341 1.173 91.054207 3.69 91.056793 0.058 92.049408 0.329 94.041237 0.142 95.049095 9.609 95.051964 0.13 96.983833 0.051 98.015038 0.167 98.999542 1.488 99.022842 0.077 100.030685 0.123 100.996582 0.047 101.038528 0.275 102.038918 0.03 102.042328 0.145 102.04631 26.167999 102.049347 0.332 102.051445 0.104 102.054749 0.029 103.046768 0.027 103.049637 0.348 103.054184 15.869 103.057289 0.205 103.060646 0.039 104.044044 0.042 104.049416 20.288 104.052628 0.24 104.05513 0.042 105.044693 1.487 105.069847 0.462 113.038338 0.031 113.07077 1.163 115.054199 2.885 115.056343 0.029 116.049431 0.084 116.061989 0.182 117.057304 0.328 117.069862 3.011 117.071983 0.029 118.065186 0.263 119.049065 0.49 119.085464 0.055 120.044289 0.189 122.059944 0.123 125.009697 0.043 125.01236 0.038 125.01516 11.123 125.01741 0.118 125.020149 0.079 125.024315 0.061 125.038422 0.062 126.018677 0.089 126.046326 1.94 127.012222 1.839 127.054184 0.823 128.049438 0.232 128.056107 0.046 128.061981 9.625 128.064255 0.142 128.067535 0.1 129.044601 0.361 129.057404 0.03 129.069778 7.303 129.072144 0.142 129.075363 0.063 130.028641 0.085 130.041275 2.349 130.065063 0.611 131.044662 0.038 131.072968 0.151 132.044327 0.055 132.080597 0.081 140.030777 0.064 142.065033 0.086 143.072968 0.754 144.044296 0.053 144.074005 0.034 144.080811 6.448 144.083511 0.094 144.087341 0.052 145.039536 0.051 145.064804 1.663 145.088699 0.082 146.060425 0.209 146.068863 0.289 146.074936 0.185 146.079926 0.04 146.083572 0.057 146.085693 0.216 146.089462 0.573 146.096344 100.0 146.098862 2.237 146.101883 0.854 146.105194 0.324 146.10759 0.545 146.11087 0.041 146.114868 0.056 146.117752 0.337 146.123627 0.362 146.126862 0.029 146.131653 0.157 146.139343 0.096 147.099762 0.092 149.712845 0.03 149.715195 0.117 149.718033 0.068 155.041458 0.741 155.060394 0.748 156.991837 0.235 160.075684 0.027 169.076111 0.104 170.060242 0.158 173.517426 0.074 173.523148 0.098 173.52594 0.103 173.529144 0.065 175.123032 0.063 180.964767 3.446 180.969437 0.034 181.968277 0.123 182.953201 0.055 182.962814 9.129 182.970184 0.104 182.974991 0.032 187.086624 5.342 187.096573 0.037 208.948151 0.034 208.959747 5.869 208.971466 0.039 209.083969 0.147 209.963272 0.161 210.933441 0.065 210.945847 0.095 210.948029 0.051 210.957748 15.22 210.966888 0.158 210.969528 0.098 210.972839 0.053 211.081223 0.041 211.099792 4.235 211.961166 0.035 212.102188 0.047 213.097015 0.718 215.008759 0.147 254.000626 0.118 275.045654 0.114 295.025757 0.104 360.098175 0.916 378.006073 0.049 421.050446 0.947 END IONS BEGIN IONS TITLE=CCMSLIB00010145357 PEPMASS=421.15 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=MCE-DRUG NAME=Filanesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 INCHIAUX=LLXISKGBWFTGEI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145357 SCANS=15633 44.049435 0.255 51.022934 0.149 56.013 0.316 56.049404 0.21 62.059937 0.281 68.049408 0.289 74.005806 0.5 77.03862 0.281 84.044174 0.445 85.075867 0.544 87.091553 0.199 89.038559 0.266 91.054146 0.389 92.049423 0.154 95.048981 0.652 102.046364 7.382 103.054146 0.664 104.049416 2.115 105.045097 0.137 105.069878 0.139 113.07077 2.293 115.054176 0.364 117.070038 0.408 118.065468 0.117 120.044273 0.255 125.015167 11.027 125.024315 0.119 126.018867 0.156 127.012215 3.626 128.062012 0.321 129.044266 0.124 129.069916 0.931 130.041367 3.276 132.080597 0.16 140.030777 0.126 142.065033 0.169 144.080948 1.798 145.064255 0.114 146.060867 0.412 146.068863 0.571 146.074692 0.364 146.096329 100.0 146.107376 1.074 146.117523 0.665 146.123627 0.713 146.131653 0.309 146.139343 0.189 147.099854 0.146 155.041458 1.462 156.991837 0.463 169.076172 0.117 170.060425 0.208 173.517426 0.147 173.526443 0.203 173.529144 0.128 180.965057 3.348 181.969162 0.117 182.963013 9.787 187.086716 3.166 208.959976 6.697 209.083786 0.121 209.963638 0.28 210.933441 0.128 210.957916 19.400999 211.099976 4.483 212.102188 0.093 213.097015 1.415 215.008759 0.291 254.000626 0.233 275.045654 0.225 295.025757 0.205 360.098175 1.806 378.006073 0.097 421.050446 1.867 END IONS BEGIN IONS TITLE=CCMSLIB00010145358 PEPMASS=421.15 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=MCE-DRUG NAME=Filanesib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 INCHIAUX=LLXISKGBWFTGEI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145358 SCANS=15634 44.049435 0.255 51.022934 0.149 56.013 0.316 56.049404 0.21 62.05999 0.181 68.049408 0.289 74.005791 0.5 77.03862 0.281 84.044342 0.136 85.075943 0.544 89.038559 0.266 91.054146 0.389 92.049423 0.154 95.048981 0.652 102.046364 7.382 103.054146 0.664 104.049438 2.115 105.045097 0.137 105.069878 0.139 115.054176 0.364 117.070038 0.408 118.065468 0.117 120.044273 0.255 125.015251 11.027 126.018867 0.156 127.012283 3.626 128.062012 0.321 129.044266 0.124 129.069946 0.931 130.041367 3.276 132.080597 0.16 140.030777 0.126 142.065033 0.169 144.080933 1.798 145.064255 0.114 146.060867 0.412 146.068939 0.571 146.074692 0.364 146.096451 100.0 146.117569 0.665 146.12352 0.541 146.13176 0.303 147.099991 0.146 155.041626 0.71 156.991821 0.463 169.076172 0.117 170.060425 0.208 173.529144 0.128 180.965057 3.348 181.969162 0.117 182.963013 9.787 187.086868 1.256 208.960175 2.575 209.963852 0.142 210.958115 7.707 211.100555 0.208 215.00885 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010145359 PEPMASS=421.15 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=MCE-DRUG NAME=Filanesib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 INCHIAUX=LLXISKGBWFTGEI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145359 SCANS=15635 62.059734 0.237 74.005852 0.153 84.044052 0.472 85.075737 0.5 104.049225 0.622 113.070602 1.106 125.015015 7.435 125.024315 0.127 127.01207 2.351 129.069748 0.146 130.041306 0.174 144.0811 0.282 146.096191 100.0 146.107376 1.139 146.123611 0.757 146.131546 0.328 146.139297 0.196 155.041336 1.551 156.991882 0.13 173.517426 0.156 182.962799 0.355 187.08667 3.36 208.95993 7.107 209.083984 0.129 209.963623 0.297 210.933441 0.136 210.95787 20.589001 211.099991 4.758 213.097046 1.501 215.008591 0.302 254.000717 0.247 275.04599 0.239 360.098724 0.915 421.051331 0.188 END IONS BEGIN IONS TITLE=CCMSLIB00010145360 PEPMASS=421.15 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=MCE-DRUG NAME=Filanesib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 INCHIAUX=LLXISKGBWFTGEI-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145360 SCANS=15636 62.060066 0.287 84.044388 0.139 85.075912 0.403 87.091553 0.203 104.049805 0.148 113.070847 2.341 125.015205 4.14 127.012291 1.221 146.068771 0.54 146.096359 100.0 146.117462 0.566 146.123734 0.694 146.139389 0.193 147.09967 0.121 155.04158 0.462 173.526443 0.208 187.08667 0.987 208.959946 3.762 209.083572 0.113 209.963486 0.153 210.95784 11.044 211.09993 4.266 212.102188 0.095 213.097 1.385 215.008896 0.182 254.000504 0.167 275.044861 0.097 295.025757 0.209 360.097931 1.844 378.006073 0.099 421.050354 1.906 END IONS BEGIN IONS TITLE=CCMSLIB00010145361 PEPMASS=399.133 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=MCE-DRUG NAME=Darolutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=BLIJXOOIHRSQRB-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145361 SCANS=15637 40.018246 0.254 41.038639 0.241 42.033882 0.308 42.345757 0.173 42.348007 0.131 43.017872 0.038 44.523067 0.202 44.525089 0.204 49.028141 0.083 52.018196 6.553 53.002209 7.967 54.010033 0.052 54.033855 0.245 55.017868 0.061 55.054276 0.038 56.049484 0.273 57.069862 0.337 58.065102 4.308 58.068344 0.077 59.049114 2.374 64.018158 0.072 65.026039 0.043 65.038536 9.478 65.042221 0.14 65.044632 0.083 66.033791 0.496 67.029037 2.44 67.041634 0.174 68.049416 0.258 70.028763 0.039 76.018135 0.185 80.049438 0.102 82.065056 0.126 86.096214 0.179 92.049408 0.415 93.033424 7.742 93.044647 0.822 94.039925 3.197 94.04258 0.061 103.029037 0.145 110.059967 5.052 120.035049 0.418 120.05024 0.131 120.055557 83.103996 120.057915 0.419 120.060654 0.284 120.063911 1.581 120.071442 0.776 120.075676 0.716 120.081726 0.298 120.08696 0.138 120.093018 0.082 121.039597 4.302 121.050117 0.093 126.046379 0.051 138.066208 1.148 139.050171 20.330999 139.056488 0.05 139.060394 0.352 139.075027 0.149 142.052475 0.102 149.71312 0.131 149.716263 0.156 149.719177 0.107 149.723557 0.036 150.010529 0.069 150.091324 4.228 150.101929 0.081 153.057266 0.248 160.087143 0.135 161.070953 0.204 163.005753 0.065 164.001083 0.07 173.518036 0.09 173.524567 0.133 173.527222 0.107 177.021469 0.051 178.050064 0.123 178.060608 0.657 178.068314 0.395 178.088287 0.279 178.090454 0.118 178.097595 100.0 178.106644 0.213 178.109467 0.092 178.112152 0.05 178.126801 0.682 178.134125 0.77 178.144867 0.342 178.15448 0.146 178.164978 0.084 179.102325 0.082 181.063416 0.046 188.026123 0.085 189.021408 0.069 196.097412 0.048 196.108109 41.004002 196.150497 0.293 196.163406 0.139 204.032486 0.298 216.032547 0.285 234.043137 0.505 244.063812 5.822 261.089996 0.397 274.624237 0.094 275.12207 0.239 283.628265 0.17 284.127167 0.332 284.626923 0.099 363.111725 0.328 381.122284 9.327 399.132721 1.577 END IONS BEGIN IONS TITLE=CCMSLIB00010145362 PEPMASS=399.133 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=MCE-DRUG NAME=Darolutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=BLIJXOOIHRSQRB-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145362 SCANS=15638 41.038639 0.163 42.345757 0.173 42.348007 0.131 44.523067 0.202 44.525547 0.204 49.028141 0.083 52.018169 1.846 53.002167 1.757 57.069862 0.337 58.065083 4.308 58.068344 0.077 59.049084 2.374 65.03849 6.883 65.042221 0.14 65.044632 0.083 68.049339 0.146 80.049438 0.102 82.065033 0.126 86.096214 0.179 92.049393 0.415 93.033386 7.742 93.044456 0.505 94.039894 0.547 110.059937 5.052 120.035049 0.418 120.05555 83.103996 120.063927 1.581 120.071442 0.776 120.075676 0.716 120.081726 0.298 120.08696 0.138 120.093018 0.082 121.039627 4.302 121.050117 0.093 138.066223 1.148 139.050171 20.330999 139.060394 0.352 139.075027 0.149 150.091309 4.228 150.101929 0.081 160.087265 0.135 161.070953 0.204 173.518036 0.09 173.527435 0.107 178.050064 0.123 178.060608 0.657 178.068314 0.395 178.09761 100.0 178.126801 0.682 178.134125 0.77 178.144867 0.342 178.15448 0.146 178.164978 0.084 179.102325 0.082 196.108139 41.004002 196.150497 0.293 196.163406 0.139 204.032623 0.298 216.032593 0.285 234.043198 0.505 244.063889 5.822 261.089996 0.397 274.624237 0.094 275.12207 0.239 283.628265 0.17 284.127167 0.332 284.626923 0.099 363.111725 0.328 381.122284 9.327 399.132721 1.577 END IONS BEGIN IONS TITLE=CCMSLIB00010145363 PEPMASS=399.133 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=MCE-DRUG NAME=Darolutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=BLIJXOOIHRSQRB-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145363 SCANS=15639 41.038639 0.196 52.018169 2.221 53.002167 2.114 57.069836 0.346 58.06506 5.184 58.068344 0.092 59.04908 2.857 65.03849 8.282 65.042221 0.168 65.044632 0.1 68.049339 0.175 80.049438 0.122 82.065033 0.152 86.096214 0.215 92.049393 0.499 93.033379 9.316 93.044456 0.607 94.039894 0.658 110.059929 6.079 120.035049 0.504 120.055527 100.0 120.063927 1.902 120.071442 0.934 120.075684 0.862 120.081726 0.358 120.08696 0.166 120.093018 0.098 121.039536 5.176 121.050117 0.112 138.066193 1.381 139.050156 24.464001 139.060394 0.424 139.075027 0.179 150.091293 5.087 150.101929 0.097 160.087265 0.162 161.070663 0.144 173.518036 0.108 178.097687 22.263 178.133972 0.175 196.108231 0.911 204.032623 0.359 216.032593 0.343 234.043198 0.607 244.063904 1.587 END IONS BEGIN IONS TITLE=CCMSLIB00010145364 PEPMASS=399.133 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=MCE-DRUG NAME=Darolutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=BLIJXOOIHRSQRB-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145364 SCANS=15640 44.523075 0.202 44.525547 0.204 57.069881 0.337 58.065163 1.14 59.049149 0.155 65.038651 0.138 93.033836 0.149 110.060104 0.146 120.055672 13.519 120.07563 0.112 121.039825 1.093 138.066345 0.239 139.050262 4.869 150.091385 0.824 161.071121 0.204 173.527435 0.107 178.049957 0.114 178.060684 0.657 178.068359 0.395 178.097656 100.0 178.126923 0.682 178.134277 0.77 178.144913 0.342 178.154358 0.146 178.164978 0.084 179.102325 0.082 196.1082 30.954 196.150864 0.218 244.063934 5.822 261.090179 0.397 275.123322 0.113 284.127502 0.091 363.111084 0.117 381.122345 0.763 END IONS BEGIN IONS TITLE=CCMSLIB00010145365 PEPMASS=399.133 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=MCE-DRUG NAME=Darolutamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=BLIJXOOIHRSQRB-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145365 SCANS=15641 42.345757 0.246 42.348007 0.186 44.52306 0.21 44.525547 0.211 49.028141 0.118 57.069862 0.432 58.06514 0.241 120.055664 2.403 121.040344 0.339 139.050201 1.593 150.090897 0.113 178.050171 0.175 178.060501 0.621 178.068237 0.306 178.097534 100.0 178.126663 0.78 178.133957 0.786 178.144806 0.284 178.154663 0.15 196.108078 58.320999 196.150223 0.416 196.163406 0.197 244.063797 4.59 261.089661 0.305 274.624237 0.133 275.12146 0.34 283.628265 0.241 284.127075 0.473 284.626923 0.141 363.111938 0.466 381.122284 13.266 399.132721 2.243 END IONS BEGIN IONS TITLE=CCMSLIB00010145366 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145366 SCANS=15642 41.02607 0.251 41.038647 0.261 42.03389 0.982 43.017895 0.143 46.028774 0.057 50.015182 0.224 51.022964 7.954 52.018219 0.142 53.038609 4.013 54.03384 2.697 54.046432 0.068 55.017864 0.8 55.054237 3.87 56.049522 0.28 57.033482 0.073 58.065155 0.089 60.044346 0.099 61.028397 0.106 62.015099 0.077 63.022915 5.786 64.030769 0.237 65.038567 0.972 66.033798 0.62 66.046371 0.765 67.041618 5.883 67.054192 0.684 69.033455 0.171 69.069832 1.019 70.065063 0.101 77.038528 20.261999 77.040756 0.353 78.033791 1.116 78.046371 0.407 79.054176 19.042999 79.056259 0.329 80.049431 3.252 81.03344 0.072 81.069832 0.253 83.085464 1.583 84.044334 0.089 84.080719 0.11 89.038536 2.496 90.046356 0.066 91.041618 1.27 91.054192 0.569 93.069839 0.993 95.049103 19.142 95.051987 0.274 95.085464 0.462 96.044334 0.862 97.064728 0.135 98.096375 0.184 102.091309 0.235 103.054131 0.206 104.049408 0.453 105.044701 2.771 105.057335 0.184 106.054756 0.053 106.057785 0.161 106.06073 0.364 106.065025 100.0 106.068611 1.118 106.07151 0.303 106.074699 0.128 106.077751 0.067 106.081291 0.124 107.049004 0.185 108.080696 0.122 111.080399 0.847 121.064751 0.626 121.075798 0.07 126.09127 0.267 139.075333 0.707 144.101852 0.315 146.060074 0.128 149.713867 0.14 149.716614 0.294 154.086197 0.235 157.085938 0.208 172.096817 2.302 173.521637 0.225 173.524307 0.294 173.526611 0.101 173.528687 0.173 173.531067 0.159 198.127731 0.282 216.138489 1.061 244.133362 1.112 277.154877 8.73 496.280121 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010145367 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145367 SCANS=15643 55.054119 0.802 79.054131 0.933 83.085411 0.782 106.064857 100.0 106.072182 1.71 106.081291 0.771 173.521606 1.393 173.52536 1.295 173.528687 1.071 173.531067 0.983 244.133316 1.174 277.154877 54.106998 496.280121 1.014 END IONS BEGIN IONS TITLE=CCMSLIB00010145368 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145368 SCANS=15644 55.054119 0.802 79.054131 0.933 83.085411 0.782 106.064873 100.0 106.072182 1.71 106.081291 0.771 173.52536 1.295 173.531067 0.983 END IONS BEGIN IONS TITLE=CCMSLIB00010145369 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145369 SCANS=15645 106.064827 5.223 173.521606 2.704 277.154938 100.0 496.280121 1.969 END IONS BEGIN IONS TITLE=CCMSLIB00010145370 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145370 SCANS=15646 106.06469 20.174 173.528687 1.979 244.133316 2.169 277.154846 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145371 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145371 SCANS=15647 83.085411 1.016 106.064812 100.0 106.072166 1.327 173.531067 1.277 END IONS BEGIN IONS TITLE=CCMSLIB00010145372 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145372 SCANS=15648 106.064842 5.334 173.521729 2.673 277.154846 100.0 496.279175 2.011 END IONS BEGIN IONS TITLE=CCMSLIB00010145373 PEPMASS=496.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tefinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO INCHI=InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 INCHIAUX=GLNWREBYRLDPQP-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145373 SCANS=15649 106.064644 20.174 173.529053 1.979 244.133316 2.169 277.154724 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145374 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145374 SCANS=15650 41.038628 1.0 43.054276 0.364 56.049377 0.635 57.069874 1.288 58.065063 1.853 67.054108 1.445 68.049347 35.925999 68.051514 0.396 69.069771 12.395 70.064934 1.08 71.072815 1.405 79.054062 1.337 81.06974 10.154 82.064949 0.257 86.096306 100.0 86.098938 1.417 86.101616 0.74 91.054085 0.248 93.069778 1.13 94.064995 0.326 95.072861 0.951 95.085434 16.257 96.044243 0.696 97.064629 0.261 98.096413 0.173 108.080688 0.403 109.064667 17.076 109.06694 0.197 110.087959 0.179 110.093903 0.263 110.096298 89.286003 110.099457 0.918 110.103622 0.448 113.107178 2.1 114.091248 0.316 116.10685 1.69 121.064636 0.392 122.096344 0.172 123.04734 0.553 129.102173 2.358 138.091263 0.691 138.127808 0.183 141.065704 0.183 141.102158 1.637 142.086136 0.673 143.052673 0.172 149.70575 0.243 149.708298 0.354 149.712814 0.41 149.715683 1.58 149.718536 0.669 149.720673 0.367 149.728027 0.272 153.102097 1.049 154.08609 0.244 157.097061 0.224 161.063049 1.24 173.51535 0.499 173.519592 0.874 173.521866 1.021 173.5242 1.052 173.52684 0.555 173.533737 0.372 178.0896 1.956 181.133514 0.223 194.153961 0.378 199.144089 3.723 204.069199 0.177 205.133682 0.275 206.153992 0.363 207.185669 0.486 217.126114 0.235 222.149048 0.457 223.180664 1.323 225.123383 0.228 234.14888 0.19 234.152237 2.68 235.180618 0.601 237.123505 0.17 250.143661 0.322 251.174698 0.41 254.149902 2.21 307.201721 2.409 318.217712 0.883 319.202026 0.233 336.227966 12.189 345.220367 4.566 373.215515 12.86 373.270569 0.389 449.311554 7.79 449.382538 0.361 END IONS BEGIN IONS TITLE=CCMSLIB00010145375 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145375 SCANS=15651 56.049294 1.358 58.064964 1.748 67.053909 1.341 68.04924 29.806 69.069649 12.677 70.06485 2.31 71.072678 2.223 79.05394 1.956 81.069641 9.484 86.096169 100.0 86.101776 1.584 93.069771 1.703 95.072906 1.544 95.085335 10.881 109.064575 18.113001 110.096222 72.591003 110.103706 0.959 113.107185 1.148 116.106712 1.9 129.101929 1.255 141.102249 1.822 142.086029 1.217 149.708298 0.757 149.720673 0.784 153.101929 0.926 161.063232 1.036 173.51535 1.068 173.519592 1.868 173.522202 2.184 173.533737 0.796 199.14389 1.77 234.152145 3.873 251.174347 0.877 336.227875 26.070999 345.220093 9.766 373.215485 27.507 373.270569 0.832 449.311554 16.663 449.382538 0.773 END IONS BEGIN IONS TITLE=CCMSLIB00010145376 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145376 SCANS=15652 56.049294 1.358 58.064964 1.748 67.053909 1.341 68.04924 29.806 69.069649 12.677 70.06485 2.31 71.072678 2.223 79.05394 1.956 81.069641 9.484 86.096176 100.0 86.101776 1.584 93.069771 1.703 95.072906 1.544 95.085335 10.881 109.064575 18.113001 110.096222 72.591003 110.103706 0.959 113.107185 1.148 116.106712 1.9 129.101929 1.255 141.102249 1.822 142.086029 1.217 153.101929 0.926 161.063232 1.036 173.519257 1.828 199.14418 1.557 END IONS BEGIN IONS TITLE=CCMSLIB00010145377 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145377 SCANS=15653 86.096367 28.490999 173.51535 3.883 173.522202 7.94 173.533737 2.893 234.152283 11.666 336.227997 94.781998 345.220093 18.867001 373.215515 100.0 373.270569 3.025 449.311584 60.577999 END IONS BEGIN IONS TITLE=CCMSLIB00010145378 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145378 SCANS=15654 86.096092 100.0 110.096001 5.1 149.708298 2.228 149.720673 2.308 173.519913 5.499 199.143646 5.209 234.152023 11.399 251.174347 2.58 336.227722 76.593002 345.220093 28.746 373.215424 49.740002 449.311493 37.734001 449.382538 2.275 END IONS BEGIN IONS TITLE=CCMSLIB00010145379 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145379 SCANS=15655 56.049294 1.358 58.064964 1.748 67.053909 1.341 68.04924 29.806 69.069649 12.677 70.06485 2.31 71.072678 2.223 79.05394 1.956 81.069641 9.484 86.096176 100.0 86.101776 1.584 93.069771 1.703 95.072906 1.544 95.085335 10.881 109.064583 18.113001 110.09623 72.591003 110.103706 0.959 113.107185 1.148 116.106712 1.9 129.101929 1.255 141.102249 1.822 142.086029 1.217 153.101929 0.926 161.063232 1.036 173.519821 1.817 199.14418 1.557 END IONS BEGIN IONS TITLE=CCMSLIB00010145380 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145380 SCANS=15656 86.096367 28.490999 173.522202 7.94 234.152283 11.666 336.227936 94.781998 345.220093 18.867001 373.215454 100.0 373.270569 3.025 449.311584 60.577999 END IONS BEGIN IONS TITLE=CCMSLIB00010145381 PEPMASS=708.436 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=MCE-DRUG NAME=Narlaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 INCHIAUX=RICZEKWVNZFTNZ-LFGITCQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145381 SCANS=15657 86.096085 100.0 110.096001 5.1 173.519897 5.499 199.143646 5.209 234.152023 11.399 251.174347 2.58 336.227661 76.593002 345.219879 28.746 373.215332 49.740002 449.311279 37.734001 449.382538 2.275 END IONS BEGIN IONS TITLE=CCMSLIB00010145382 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145382 SCANS=15658 41.801296 1.429 41.803558 2.257 42.033878 4.357 44.049519 17.121 53.038601 1.269 54.033859 0.273 56.049442 0.683 58.065117 4.499 65.038506 0.574 67.029022 0.283 68.049438 0.677 70.065132 0.88 72.080688 1.447 81.044685 2.093 82.052483 1.171 82.065102 1.559 83.060402 0.372 84.044365 0.424 84.080727 15.981 84.085754 0.312 85.07589 0.333 91.054108 1.306 93.044785 0.544 95.060318 1.213 98.071243 1.029 99.091537 0.422 101.107277 0.47 102.054878 0.261 103.054153 0.64 105.044678 0.309 107.060356 0.692 108.055595 0.76 109.076187 0.674 110.071281 1.95 115.05426 0.442 119.060326 0.766 120.055786 0.39 121.050995 0.361 121.07592 0.379 122.071243 14.463 123.06665 0.742 124.086983 0.535 128.049622 0.333 130.065155 7.852 132.055557 0.557 134.071335 3.09 135.078598 0.331 136.086975 7.795 137.082397 0.374 144.080841 0.381 145.063431 0.859 145.076218 0.609 146.059494 0.336 146.071381 1.368 147.066544 13.732 147.076355 0.371 147.091782 1.43 148.087112 0.938 149.082245 25.108999 149.692795 0.147 149.696487 0.175 149.700211 0.232 149.703491 0.348 149.708328 0.48 149.713272 0.512 149.716064 0.919 149.719971 0.592 149.723709 0.494 149.728012 0.362 149.731949 0.243 149.735657 0.151 149.74324 0.144 150.102676 0.909 156.080856 0.326 158.080917 1.445 159.066742 1.0 159.091782 1.482 161.08223 1.48 162.102646 0.535 163.097977 1.403 164.093399 0.76 165.077499 0.396 171.091614 0.615 172.087265 0.765 173.082397 20.052999 173.109436 0.443 173.520767 0.466 173.522064 0.349 173.524872 0.456 173.526535 0.246 175.085388 1.024 176.094284 0.311 186.102432 0.378 188.093185 1.047 188.118317 0.322 190.108871 40.928001 191.093079 0.563 201.100555 0.3 204.124496 0.308 210.102844 1.363 216.124771 3.8 222.100677 0.314 239.129578 10.001 265.145172 1.455 275.12973 0.301 278.14035 0.662 291.159576 0.451 293.151459 1.547 296.18689 0.494 302.140411 1.177 305.151489 4.792 319.16684 20.789 345.182495 2.245 376.224304 100.0 376.33786 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010145383 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145383 SCANS=15659 41.801296 1.429 41.803558 2.257 42.033878 4.357 44.049515 17.121 53.038616 1.269 56.049442 0.683 58.065117 4.499 68.049438 0.677 70.065132 0.88 72.080688 1.447 81.044693 2.093 82.05249 0.82 82.065102 1.559 83.060402 0.372 84.080727 15.981 84.085754 0.312 85.07589 0.333 91.054062 1.298 93.044846 0.544 95.060326 1.194 98.071243 1.029 99.091537 0.422 101.107277 0.47 103.054146 0.475 105.044693 0.309 107.060356 0.692 108.055573 0.76 109.076187 0.674 110.071304 1.95 115.05426 0.442 119.060333 0.766 120.055939 0.39 121.051079 0.361 121.07592 0.379 122.071259 14.463 123.06665 0.742 124.086983 0.535 128.049622 0.333 130.065186 7.852 132.055557 0.557 134.071335 3.09 135.078598 0.331 136.086975 7.795 137.082397 0.374 144.080856 0.381 145.063431 0.859 145.076218 0.609 146.059494 0.336 146.071472 1.368 147.066559 13.732 147.076355 0.371 147.091782 1.43 148.087112 0.938 149.082275 25.108999 150.102707 0.909 156.080856 0.326 158.08075 1.445 159.066742 1.0 159.091782 1.482 161.08223 1.48 162.102707 0.535 163.098022 1.403 164.093399 0.76 165.077499 0.396 171.091614 0.615 172.087326 0.765 173.082428 20.052999 173.109436 0.443 173.519913 0.466 173.522766 0.407 173.525909 0.44 175.085434 1.024 176.094284 0.311 186.102432 0.378 188.093216 1.047 188.118317 0.322 190.108963 40.928001 191.093079 0.563 201.100555 0.3 204.124496 0.308 210.102844 1.363 216.124771 3.8 222.100677 0.314 239.129639 10.001 265.145172 1.455 275.12973 0.301 278.14035 0.662 291.159576 0.451 293.151459 1.547 296.18689 0.494 302.140411 1.177 305.151489 4.792 319.167053 20.789 345.182495 2.245 376.224304 100.0 376.33786 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010145384 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145384 SCANS=15660 42.033878 10.644 44.049515 41.831001 53.038616 3.101 56.049442 1.67 58.065117 10.992 68.049438 1.654 70.065132 2.151 72.080688 3.536 81.044693 5.113 82.05249 2.003 82.065102 3.809 83.060402 0.909 84.080727 39.047001 84.085754 0.761 85.07589 0.814 91.054062 3.171 93.044846 1.328 95.060326 2.917 98.071243 2.515 99.091537 1.031 101.107277 1.149 103.054146 1.162 105.044693 0.754 107.060356 1.691 108.055573 1.858 109.076187 1.648 110.071304 4.765 115.05426 1.079 119.060333 1.871 120.055939 0.953 121.051079 0.882 121.07592 0.926 122.071259 35.338001 123.06665 1.814 124.086983 1.306 128.049622 0.812 130.065186 19.184999 132.055557 1.362 134.071335 7.549 135.078598 0.809 136.086975 19.047001 137.082397 0.914 144.080856 0.93 145.063431 2.098 145.076218 1.489 146.059494 0.822 146.071472 3.341 147.066559 33.551998 147.076355 0.907 147.091782 3.494 148.087112 2.291 149.082275 61.348 150.102707 2.222 156.080856 0.797 158.082169 0.773 159.066742 2.443 159.091782 3.621 161.08223 3.616 162.102707 1.308 163.098022 3.428 164.093399 1.857 165.077499 0.967 171.091614 1.503 172.087326 1.87 173.082428 48.994999 173.109436 1.082 173.519058 1.009 173.522766 0.995 175.085434 2.502 176.094284 0.76 186.102432 0.923 188.093216 2.557 188.118317 0.787 190.108963 100.0 191.093079 1.376 201.100555 0.733 204.124496 0.753 210.102844 3.331 216.124771 9.286 222.100677 0.768 239.129639 24.436001 265.145172 3.554 275.12973 0.734 278.14035 1.619 291.159576 1.103 293.151459 3.78 296.18689 1.208 302.140411 2.875 305.151489 11.709 319.167175 50.794998 345.182495 5.484 376.225769 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010145385 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145385 SCANS=15661 41.801304 1.429 41.803562 2.257 158.080551 1.097 173.525909 0.44 319.166443 0.907 376.224365 100.0 376.33786 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010145386 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145386 SCANS=15662 41.801292 1.552 41.803558 2.194 158.080597 1.603 173.52066 0.517 319.166321 3.252 376.224213 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145387 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145387 SCANS=15663 42.033878 10.644 44.04953 41.831001 53.038616 3.101 56.049442 1.67 58.065117 10.992 68.049438 1.654 70.065132 2.151 72.080688 3.536 81.044693 5.113 82.05249 2.003 82.065102 3.809 83.060402 0.909 84.080742 39.047001 84.085754 0.761 85.07589 0.814 91.054306 0.953 93.044846 1.328 95.060326 2.917 98.071243 2.515 99.091537 1.031 101.107277 1.149 103.054146 1.162 105.044693 0.754 107.060356 1.691 108.055573 1.858 109.076187 1.648 110.071304 4.765 115.05426 1.079 119.060333 1.871 120.055939 0.953 121.051079 0.882 121.07592 0.926 122.071259 35.338001 123.06665 1.814 124.086983 1.306 128.049622 0.812 130.065201 19.184999 132.055557 1.362 134.071335 7.549 135.078598 0.809 136.086975 19.047001 137.082397 0.914 144.080856 0.93 145.063431 2.098 145.076218 1.489 146.059494 0.822 146.071472 3.341 147.066574 33.551998 147.076355 0.907 147.091782 3.494 148.087112 2.291 149.082291 61.348 150.102707 2.222 156.080856 0.797 158.082169 0.773 159.066742 2.443 159.091782 3.621 161.08223 3.616 162.102707 1.308 163.098022 3.428 164.093399 1.857 165.077499 0.967 171.091614 1.503 172.087326 1.87 173.082443 48.994999 173.109436 1.082 173.519058 1.009 175.085434 2.502 176.094284 0.76 186.102432 0.923 188.093216 2.557 188.118317 0.787 190.108963 100.0 191.093079 1.376 201.100555 0.733 204.124496 0.753 210.102844 3.331 216.124771 9.286 222.100677 0.768 239.129639 24.436001 265.145172 3.554 275.12973 0.734 278.14035 1.619 291.159576 1.103 293.151459 3.78 296.18689 1.208 302.140411 2.875 305.151489 11.709 319.167114 50.794998 345.182495 5.484 376.225769 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010145388 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145388 SCANS=15664 41.801292 1.552 41.803558 2.194 158.080597 1.603 319.166321 3.252 376.224213 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145389 PEPMASS=430.2 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=MCE-DRUG NAME=AZD4573 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 INCHIAUX=AVIWDYSJSPOOAR-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145389 SCANS=15665 41.038658 0.885 42.033897 0.419 43.017883 0.569 43.054283 0.078 44.013149 19.507999 46.028793 0.136 53.038601 1.934 55.017864 1.627 55.054237 22.702999 55.056519 0.112 56.049477 0.364 60.044128 0.876 65.038544 0.567 65.776283 0.139 66.046356 0.314 67.054199 1.898 69.069885 0.243 72.044357 0.854 79.054184 5.044 80.049416 0.223 81.069809 16.198 81.072304 0.17 82.065071 0.119 83.085464 14.375 83.087921 0.135 84.080757 0.257 89.038551 0.184 90.033745 0.161 91.054184 0.856 92.049538 0.115 93.057251 0.448 94.041267 0.104 94.065132 0.076 95.049095 0.294 96.080818 0.134 98.060013 0.11 98.09626 0.508 103.005745 0.116 104.049469 0.131 105.044624 0.075 108.080719 3.53 109.064743 1.154 114.033768 0.159 115.04155 0.082 115.05423 0.117 116.049484 0.717 117.044716 0.438 117.057373 0.27 118.052589 0.12 118.065193 0.079 119.06041 0.124 123.994881 0.081 126.03389 0.107 126.06958 0.273 126.081055 0.102 126.085815 0.485 126.091248 100.0 126.093575 1.946 126.096191 1.05 126.098305 0.34 126.100708 0.784 126.102921 0.094 126.107773 0.865 126.112679 0.533 126.119278 0.289 127.005676 0.095 127.028938 0.079 127.041603 0.937 127.07531 2.669 127.09449 0.085 128.013611 0.099 128.036713 0.087 128.04953 0.083 129.021454 0.087 129.044678 0.091 130.039932 0.131 130.065109 0.19 131.047913 0.183 131.06041 0.461 132.055695 0.087 133.076004 0.103 134.060059 0.19 134.999634 0.311 135.055344 0.108 138.010681 0.1 140.049484 0.236 140.107132 0.37 141.044815 0.119 141.057281 0.108 142.052597 0.836 142.06514 0.083 143.060394 0.692 143.073135 0.074 144.044525 0.129 144.055634 1.65 144.068222 0.925 145.063583 0.204 145.076065 0.306 146.07132 0.224 149.015411 0.1 149.703735 0.122 149.708862 0.109 149.713089 0.273 149.7164 0.645 149.718811 0.333 149.722275 0.112 149.727814 0.117 150.010544 0.153 151.005814 0.309 152.02626 0.112 153.021454 0.425 154.039948 0.357 155.047836 0.217 155.060516 0.11 156.055649 0.24 156.068222 0.095 157.06366 0.136 157.076157 0.221 158.071304 0.547 159.055328 0.114 159.079239 0.146 159.091675 0.11 160.087158 0.075 162.010574 0.366 163.005829 0.973 163.018341 0.122 164.001251 0.075 165.021545 0.207 166.029541 0.098 166.065231 0.09 167.024658 0.205 167.037064 0.272 167.060562 0.146 167.072937 0.137 168.032394 0.149 168.055634 0.21 168.068283 0.27 168.10199 10.188 169.016342 0.147 169.063538 0.465 169.076157 0.419 170.071442 0.606 170.083984 0.151 171.066605 1.564 171.079132 0.16 171.091873 0.101 172.050781 0.082 172.074432 1.309 173.082352 0.876 173.522049 0.205 173.524643 0.293 173.527771 0.268 177.021622 0.381 178.016541 0.101 179.037201 2.018 180.021225 0.68 180.032455 0.657 180.04512 0.262 182.084167 0.085 183.091736 0.239 184.087234 0.135 185.08226 1.389 186.066315 0.139 186.090118 0.279 186.102676 0.588 187.097931 0.366 190.016754 3.138 191.024597 0.866 192.032455 0.146 193.076431 0.092 194.048172 0.387 195.031738 0.09 195.043152 0.142 195.068848 0.084 195.079239 0.191 196.087112 0.398 198.09021 0.116 199.097931 0.094 200.118439 0.096 203.024475 0.078 203.037277 0.115 204.032516 1.718 204.044983 0.127 205.040283 0.228 205.053101 0.164 206.035583 0.272 206.048111 0.086 207.043289 5.182 208.02739 1.211 208.051224 0.395 209.059097 1.424 210.102737 0.359 211.097916 0.159 211.11084 0.149 212.106171 0.146 213.113647 0.723 216.032272 0.093 217.040466 0.075 219.068832 0.202 221.05899 2.648 222.079437 0.122 227.129288 0.429 228.137207 0.119 230.048141 0.242 231.056076 0.274 232.05162 0.076 233.059113 0.714 246.0793 0.605 247.074677 1.889 263.089081 0.355 263.105865 56.603001 263.122437 0.309 263.127106 0.125 264.090118 0.492 273.090363 0.098 289.085297 0.269 305.116577 0.352 353.152924 0.192 370.17984 1.543 412.18988 2.069 430.200775 5.183 END IONS BEGIN IONS TITLE=CCMSLIB00010145390 PEPMASS=430.2 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=MCE-DRUG NAME=AZD4573 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 INCHIAUX=AVIWDYSJSPOOAR-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145390 SCANS=15666 44.012997 0.432 55.05397 2.273 60.044098 1.354 79.05394 0.448 81.069572 7.129 83.085136 5.221 91.054207 0.298 98.0961 0.785 108.080399 1.171 109.064606 0.846 126.06958 0.421 126.091118 100.0 126.100868 1.211 126.107773 1.337 126.112679 0.824 126.119278 0.447 127.075317 4.124 140.107132 0.572 168.102036 13.338 173.523331 0.424 173.528183 0.414 185.082275 0.392 204.03215 0.323 207.043015 1.566 221.059036 0.991 246.079102 0.484 263.10611 40.952999 264.090149 0.761 289.085297 0.416 305.116577 0.544 353.152924 0.297 370.179932 2.384 412.190125 3.198 430.200775 8.01 END IONS BEGIN IONS TITLE=CCMSLIB00010145391 PEPMASS=430.2 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=MCE-DRUG NAME=AZD4573 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 INCHIAUX=AVIWDYSJSPOOAR-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145391 SCANS=15667 44.012997 0.432 55.05397 2.273 60.044098 1.354 79.05394 0.448 81.069496 7.129 83.085136 5.221 91.054207 0.298 98.0961 0.785 108.080399 1.171 109.064453 0.846 126.090958 100.0 126.100868 1.211 126.107727 1.337 126.112312 0.824 126.119278 0.447 127.075172 0.262 140.106873 0.321 168.101746 1.52 173.528183 0.414 185.082275 0.392 204.03215 0.323 207.043015 1.566 221.059036 0.991 246.079102 0.484 263.106049 22.502001 264.090149 0.761 289.085297 0.416 353.152924 0.297 370.180298 2.384 END IONS BEGIN IONS TITLE=CCMSLIB00010145392 PEPMASS=430.2 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=MCE-DRUG NAME=AZD4573 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 INCHIAUX=AVIWDYSJSPOOAR-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145392 SCANS=15668 81.069862 1.926 109.064789 0.891 126.06958 0.602 126.091278 100.0 126.107971 0.438 126.11322 0.791 127.075317 5.896 140.107285 0.817 168.102051 19.07 173.523331 0.606 263.10611 58.551998 305.116608 0.778 370.179382 2.303 412.190002 4.572 430.200684 1.791 END IONS BEGIN IONS TITLE=CCMSLIB00010145393 PEPMASS=430.2 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=MCE-DRUG NAME=AZD4573 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 INCHIAUX=AVIWDYSJSPOOAR-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145393 SCANS=15669 81.069839 2.052 109.064644 1.314 126.091316 97.403999 127.075325 11.053 168.102066 47.148998 263.106201 100.0 305.116547 2.087 412.190277 11.233 430.200806 31.172001 END IONS BEGIN IONS TITLE=CCMSLIB00010145394 PEPMASS=237.069 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=MCE-DRUG NAME=ZILEUTON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(c1cc2ccccc2s1)N(O)C(N)=O INCHI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) INCHIAUX=MWLSOWXNZPKENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145394 SCANS=15670 40.260799 0.239 44.979374 2.24 50.01516 0.258 51.022976 0.93 52.030781 0.237 53.038605 0.112 57.987259 0.062 58.995026 1.014 60.044182 1.215 61.010544 0.452 63.022911 0.254 65.038574 1.663 74.015068 0.6 75.022903 0.371 76.030724 1.013 77.034348 0.172 77.038551 2.483 78.046371 7.816 78.048393 0.132 80.945007 0.16 86.015083 0.08 87.022881 0.144 89.038551 0.358 90.046364 0.097 91.054199 14.438 95.04911 2.291 98.015045 0.201 100.030724 0.144 101.038513 0.099 102.046371 13.119 102.049416 0.164 103.054192 0.446 105.044708 0.369 109.010651 0.095 115.054222 19.756001 115.057365 0.189 116.062035 1.195 116.966148 0.075 117.06501 0.112 117.069847 21.711 117.07196 0.388 117.07476 0.197 119.049156 0.164 121.010666 0.272 126.046387 2.56 127.054214 3.609 128.051666 0.082 128.054703 0.139 128.061996 59.493 128.064301 0.719 128.067047 0.532 128.071014 0.32 128.0737 0.062 128.083969 0.155 129.044647 0.136 129.06987 0.139 134.018463 2.283 135.026276 0.732 145.06485 2.491 149.716431 0.223 149.718063 0.073 155.060379 1.314 159.026428 0.218 160.034302 0.757 161.010498 0.218 161.017303 0.189 161.029434 0.108 161.031799 0.181 161.033997 0.733 161.041992 100.0 161.04985 0.604 161.0522 0.286 161.054413 0.116 161.074005 0.295 173.522598 0.094 173.525055 0.101 173.528671 0.138 176.970169 0.486 176.973679 0.082 209.598526 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010145395 PEPMASS=237.069 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=MCE-DRUG NAME=ZILEUTON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(c1cc2ccccc2s1)N(O)C(N)=O INCHI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) INCHIAUX=MWLSOWXNZPKENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145395 SCANS=15671 40.261135 0.321 44.979244 1.301 60.044182 2.932 61.010403 0.705 77.034348 0.415 91.054001 1.734 95.048912 0.859 115.054108 4.739 117.06974 15.021 127.054276 0.82 128.061951 51.446999 128.071091 0.772 128.083969 0.374 134.018356 0.497 135.026154 0.66 145.064865 1.572 149.7164 0.308 155.060394 0.92 160.034576 0.659 161.010498 0.526 161.017303 0.456 161.042007 100.0 161.074005 0.712 173.528671 0.334 176.971008 0.763 209.598526 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010145396 PEPMASS=237.069 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=MCE-DRUG NAME=ZILEUTON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(c1cc2ccccc2s1)N(O)C(N)=O INCHI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) INCHIAUX=MWLSOWXNZPKENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145396 SCANS=15672 44.979244 2.53 60.044209 1.369 61.010403 1.371 91.054001 3.37 95.048912 1.67 115.054108 9.212 117.06974 29.195999 127.054276 1.594 128.061951 100.0 128.071091 1.501 128.083969 0.728 134.018356 0.965 135.026154 1.283 145.064865 3.055 155.060394 1.788 160.034576 1.281 161.042068 44.623001 END IONS BEGIN IONS TITLE=CCMSLIB00010145397 PEPMASS=237.069 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=MCE-DRUG NAME=ZILEUTON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(c1cc2ccccc2s1)N(O)C(N)=O INCHI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) INCHIAUX=MWLSOWXNZPKENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145397 SCANS=15673 60.044167 2.981 77.034248 0.422 128.06189 0.326 161.010498 0.535 161.017303 0.464 161.041977 100.0 161.073975 0.677 176.970779 0.776 209.598618 0.469 END IONS BEGIN IONS TITLE=CCMSLIB00010145398 PEPMASS=237.069 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=MCE-DRUG NAME=ZILEUTON [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(c1cc2ccccc2s1)N(O)C(N)=O INCHI=InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) INCHIAUX=MWLSOWXNZPKENC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145398 SCANS=15674 40.261135 0.321 60.044193 2.116 77.034454 0.361 128.061996 0.905 149.7164 0.308 161.042023 100.0 161.07402 0.712 173.528671 0.334 176.971268 0.661 209.598389 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010145399 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145399 SCANS=15675 42.033813 1.057 50.015133 0.484 51.022961 2.729 52.0182 0.148 53.038612 0.513 54.033745 1.064 62.015106 0.124 63.022923 0.468 67.041626 0.13 69.044548 1.53 74.01506 0.753 75.010345 0.23 75.022888 4.304 76.018135 0.395 76.030716 0.251 77.002159 0.175 77.038536 1.015 78.033791 0.585 79.041611 0.187 80.049431 0.15 81.044563 13.543 81.049805 0.259 82.05246 0.482 87.010262 0.259 87.022896 0.183 88.018143 0.466 88.030785 0.328 89.038536 0.453 90.046394 0.222 91.041679 0.224 91.054192 1.303 93.044495 0.464 95.049103 5.606 95.060219 0.432 96.044365 0.769 98.014992 0.434 99.010246 0.274 99.022888 0.732 100.018127 1.129 100.030708 0.336 101.025986 0.157 101.038551 1.23 102.033783 0.918 102.046356 0.476 103.041611 0.491 103.05423 0.252 104.049416 0.276 105.044685 0.997 111.010315 0.145 112.018211 0.307 113.025955 0.7 113.038536 0.187 114.033798 1.767 115.041626 0.653 115.054207 0.38 116.049469 0.465 117.044754 0.132 118.028633 0.166 118.052452 0.678 119.049118 2.865 120.044373 0.781 121.039604 0.188 124.018181 0.178 124.030754 0.153 125.038567 0.233 126.033775 0.753 126.046364 0.26 127.029099 0.167 127.041603 3.614 127.05426 0.155 128.03685 0.453 128.046692 0.122 128.049423 8.227 129.044678 3.417 129.057236 0.387 130.039948 0.969 130.052383 0.131 130.06514 0.222 131.060349 0.132 132.044357 0.228 132.068085 0.44 133.0522 0.33 134.059998 0.124 138.033813 1.48 139.029205 0.153 139.041687 0.157 140.03688 2.83 140.049438 1.031 141.044632 1.36 142.052521 0.723 143.060272 1.195 144.044357 0.415 145.052231 0.141 145.064774 0.283 146.060013 1.662 147.055237 0.136 149.709152 0.299 149.711761 0.352 149.715546 0.534 149.718491 0.286 149.724991 0.312 150.03389 0.169 151.041656 0.616 152.036819 0.13 152.049393 0.251 153.044708 2.809 153.057281 0.542 154.039917 1.015 154.052521 3.204 154.065125 0.88 155.052856 0.185 155.056488 0.137 155.060318 34.588001 155.067856 0.235 156.044312 2.004 156.055588 0.317 156.06813 3.931 157.039444 1.052 157.05217 0.243 157.063019 0.276 157.076004 0.442 158.047455 1.47 159.055267 1.022 161.07103 0.152 164.036972 0.187 164.049469 0.181 165.044785 2.638 166.052551 0.302 167.047897 0.228 167.060394 0.93 168.044418 0.238 168.055618 0.284 168.068375 0.373 169.039673 0.987 169.063538 0.268 169.076004 1.728 170.060074 0.318 170.071777 0.406 171.055252 1.195 171.079483 0.382 172.050629 0.161 172.063065 0.137 173.518814 0.357 173.524216 0.454 173.526077 0.145 176.036835 0.16 177.044815 0.225 178.039963 0.188 178.052704 0.552 179.06044 1.812 180.055695 6.196 180.068298 1.165 181.039703 0.593 181.063507 22.450001 181.076019 1.84 182.047729 0.237 182.059158 0.142 182.071381 24.277 182.083908 0.828 183.036926 0.266 183.055374 18.403999 183.079071 2.275 184.063126 0.764 184.087006 3.611 185.071243 0.247 187.050323 0.379 189.044662 0.237 190.05246 0.127 191.047897 0.356 191.060501 0.173 192.055588 1.27 192.068237 0.156 193.063507 0.648 194.071106 0.725 195.055161 0.478 195.079239 0.562 196.086884 2.692 197.070648 0.312 204.055649 0.394 205.050919 0.151 205.063309 1.135 206.058868 0.199 206.071198 4.155 207.066696 0.227 207.078934 1.557 208.050461 0.381 208.074402 1.63 208.087112 0.226 208.090256 0.511 209.058441 4.072 209.070847 0.187 209.082169 0.456 209.094742 0.223 210.066254 14.302 211.050339 0.173 211.074112 0.251 219.066681 0.354 220.074432 0.347 221.081802 0.701 222.066208 0.278 222.089935 1.277 223.075134 0.284 223.097855 4.447 224.08168 0.731 232.074265 0.851 233.082016 0.766 234.065811 0.802 235.062012 0.326 236.068924 0.341 249.07695 2.788 250.084488 0.394 251.092712 100.0 251.117432 0.294 251.154663 0.643 END IONS BEGIN IONS TITLE=CCMSLIB00010145400 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145400 SCANS=15676 42.033813 1.057 54.033745 1.064 69.044548 1.53 81.044556 13.543 81.049805 0.259 82.05246 0.482 93.044495 0.464 95.060219 0.432 118.052254 0.678 128.049286 1.838 129.044479 0.817 132.068085 0.44 140.049377 0.913 141.044357 0.487 142.052338 0.691 143.060211 1.195 146.059799 0.309 149.709152 0.299 149.711334 0.352 149.715057 0.3 154.065552 0.282 155.060135 9.577 156.044052 0.945 156.067963 1.41 157.039413 1.052 157.06279 0.276 157.075958 0.442 159.05513 0.642 165.044662 1.532 167.060394 0.93 168.068497 0.373 169.039658 0.678 169.075958 1.728 170.071777 0.406 171.055069 1.195 171.079483 0.382 173.518814 0.357 173.524536 0.279 179.060379 1.812 180.05545 0.736 181.063324 5.175 182.071228 7.872 183.036926 0.266 183.055237 7.011 183.078415 0.809 184.062881 0.406 184.086792 1.56 185.071396 0.247 187.050461 0.279 192.055481 1.27 194.071045 0.725 195.055176 0.478 195.079239 0.562 196.086884 2.692 197.070648 0.312 205.063263 1.135 206.071152 4.155 207.078903 1.557 208.050461 0.381 208.074402 1.63 208.090256 0.511 209.058319 1.382 210.066086 4.932 221.081802 0.701 222.066208 0.278 222.089935 1.277 223.075134 0.284 223.097855 4.447 224.08168 0.731 232.074265 0.851 233.082016 0.766 234.065811 0.802 235.062012 0.326 236.068924 0.341 249.07695 2.788 250.084488 0.394 251.092712 100.0 251.117432 0.294 251.154663 0.643 END IONS BEGIN IONS TITLE=CCMSLIB00010145401 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145401 SCANS=15677 42.033813 4.843 54.033745 4.878 69.044548 7.014 81.044556 62.073002 81.049805 1.185 82.05246 2.208 93.044495 2.128 95.060219 1.979 118.052254 3.107 128.049286 8.423 129.044479 3.746 132.068085 2.019 140.049377 4.183 141.044357 2.233 142.052338 3.167 143.060211 5.475 146.059799 1.416 149.715057 1.374 154.065552 1.291 155.060135 43.895 156.044052 4.332 156.067963 6.462 157.039413 4.822 157.06279 1.265 157.075958 2.026 159.05513 2.942 165.044662 7.021 167.060394 4.265 168.068497 1.712 169.039658 3.106 169.075958 7.919 170.071777 1.861 171.055069 5.479 171.079483 1.749 173.518814 1.637 179.060379 8.305 180.05545 3.373 181.063324 23.719 182.071228 36.078999 183.036926 1.221 183.055237 32.132999 183.078415 3.709 184.062881 1.862 184.086792 7.15 185.071396 1.13 187.050461 1.279 192.055481 5.819 194.071045 3.322 195.055176 2.189 195.079239 2.577 196.086884 12.34 197.070648 1.431 205.063263 5.204 206.071152 19.044001 207.078903 7.137 208.050461 1.745 208.074402 7.472 208.090256 2.343 209.058319 6.335 210.066086 22.605 221.081802 3.213 222.066208 1.276 222.089935 5.852 223.075134 1.301 223.097855 20.382 224.08168 3.348 232.074265 3.902 233.082016 3.51 234.065811 3.675 235.062012 1.493 236.068924 1.565 249.07695 12.78 250.084488 1.805 251.092575 100.0 251.117432 1.349 END IONS BEGIN IONS TITLE=CCMSLIB00010145402 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145402 SCANS=15678 149.709152 0.299 149.711334 0.352 173.524536 0.279 251.092743 100.0 251.154663 0.643 END IONS BEGIN IONS TITLE=CCMSLIB00010145403 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145403 SCANS=15679 42.033836 4.413 54.033768 4.878 69.044594 7.014 81.044586 62.073002 82.052452 2.208 93.044403 1.917 95.060318 1.979 118.052345 3.107 128.049286 8.423 129.044525 3.667 132.068192 1.799 140.049332 3.599 141.044403 2.233 142.052444 3.167 143.060181 5.325 146.059692 1.255 155.06012 43.895 156.044067 4.332 156.067917 6.462 157.039459 4.336 157.076126 2.026 159.055283 2.509 165.044617 7.021 167.060455 3.45 168.068573 1.712 169.039627 3.106 169.075943 7.919 170.071869 1.682 171.055145 5.479 171.079208 1.749 179.060318 8.305 180.055511 3.373 181.063309 23.719 182.071167 36.078999 183.036926 1.221 183.055206 32.132999 183.078308 3.709 184.062668 1.753 184.086807 7.15 192.055466 5.819 194.070816 3.322 195.055023 1.983 195.079514 2.533 196.086838 12.34 197.070648 1.431 205.0634 5.204 206.071136 19.044001 207.078888 7.085 208.050415 1.745 208.074234 7.366 208.090256 2.343 209.05835 6.335 210.066025 22.605 221.082062 3.213 222.065994 1.276 222.089905 5.852 223.075134 1.301 223.097733 20.382 224.08197 3.348 232.07431 3.902 233.082199 3.51 234.065735 3.675 235.062012 1.493 236.068909 1.464 249.076935 12.78 250.084061 1.805 251.092453 100.0 251.117523 1.349 END IONS BEGIN IONS TITLE=CCMSLIB00010145404 PEPMASS=251.093 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=MCE-DRUG NAME=Olprinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) INCHIAUX=JPAWFIIYTJQOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145404 SCANS=15680 149.709152 0.299 173.524536 0.279 251.092728 100.0 251.154663 0.643 END IONS BEGIN IONS TITLE=CCMSLIB00010145405 PEPMASS=286.109 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=MCE-DRUG NAME=letrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H INCHIAUX=HPJKCIUCZWXJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145405 SCANS=15681 90.033844 0.735 115.054146 1.14 139.05426 0.783 140.049454 7.772 149.713928 2.019 149.715958 3.05 150.046417 0.742 153.057297 1.061 162.046539 1.367 163.05426 16.326 164.0495 8.001 164.062088 1.015 173.521942 1.736 173.523849 1.918 173.526855 0.761 177.057419 6.403 188.049576 9.377 189.045166 0.777 189.057358 9.723 190.06514 97.835999 202.052475 0.933 207.067764 0.903 208.07579 3.019 215.060562 18.1 216.068314 5.838 217.076202 100.0 217.100494 1.527 END IONS BEGIN IONS TITLE=CCMSLIB00010145406 PEPMASS=286.109 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=MCE-DRUG NAME=letrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H INCHIAUX=HPJKCIUCZWXJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145406 SCANS=15682 149.714005 4.502 173.521942 3.873 173.524323 4.278 177.057617 3.675 190.065155 61.094002 215.060638 10.664 216.067703 3.352 217.076385 100.0 217.100494 3.406 END IONS BEGIN IONS TITLE=CCMSLIB00010145407 PEPMASS=286.109 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=MCE-DRUG NAME=letrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H INCHIAUX=HPJKCIUCZWXJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145407 SCANS=15683 149.714005 7.37 177.057617 6.016 190.065155 100.0 215.060638 17.454 216.067703 5.486 217.076553 9.857 END IONS BEGIN IONS TITLE=CCMSLIB00010145408 PEPMASS=286.109 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=MCE-DRUG NAME=letrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H INCHIAUX=HPJKCIUCZWXJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145408 SCANS=15684 173.524323 4.943 217.076263 100.0 217.100494 3.935 END IONS BEGIN IONS TITLE=CCMSLIB00010145410 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145410 SCANS=15686 41.026058 0.078 41.038639 1.969 41.272587 0.126 42.033909 3.159 43.017899 2.179 43.041698 0.279 43.054283 0.943 44.049526 13.598 45.033573 0.136 50.015133 0.23 51.022945 7.839 52.030739 0.146 53.038601 2.96 54.033897 0.099 55.017857 0.702 55.054253 3.608 56.049496 0.322 57.033497 0.454 58.065147 0.695 60.044426 0.123 63.022907 0.269 65.038544 7.591 66.046394 0.352 67.041618 0.504 67.054192 0.647 68.049423 3.933 68.062027 0.236 69.033478 0.148 69.057304 0.4 69.069847 0.192 70.065071 4.33 71.049103 0.525 72.044334 0.498 72.080734 0.159 76.030716 0.575 77.038521 11.824 78.046356 3.822 79.054184 13.386 79.056435 0.223 80.049423 3.113 81.033455 0.207 81.057373 0.14 81.069832 10.62 81.072029 0.169 82.065079 6.122 83.072922 0.253 83.085495 0.962 84.080795 0.169 86.059937 3.493 88.075623 1.942 89.038528 0.884 90.046387 2.738 91.054176 20.247 91.057114 0.197 92.02565 0.233 92.049416 0.111 92.062027 0.871 93.033508 0.112 93.057259 1.404 93.06987 2.247 94.041321 0.456 94.065117 0.691 94.077782 0.103 95.049095 11.481 95.051865 0.2 95.072952 0.55 95.08551 0.157 96.056961 0.215 96.080788 0.6 97.088646 0.335 98.059982 0.244 98.096367 0.498 100.070702 0.112 100.075623 53.851002 100.078552 0.578 100.080711 0.155 102.046364 2.223 103.054176 8.86 104.061996 2.308 105.033447 2.245 105.044678 1.906 105.069824 10.7 106.041389 0.1 106.065086 0.728 107.04911 9.856 107.072853 0.236 107.085503 0.108 108.056946 0.252 108.080711 9.447 108.082909 0.148 109.064781 0.225 109.088699 0.085 110.09642 0.977 111.06781 0.153 111.104156 0.09 112.075722 0.139 112.112068 0.364 115.054169 0.16 118.038841 0.084 118.041306 2.769 118.065102 0.089 119.049118 8.046 120.056969 2.761 120.08075 0.433 121.028313 0.102 121.064781 7.081 121.0886 0.109 122.036209 0.227 122.072617 1.66 122.096382 1.562 123.044075 0.183 123.08049 0.329 124.051918 0.107 124.075691 0.377 126.085808 0.108 126.091217 26.851 126.094521 0.462 128.061951 0.143 130.065002 0.102 131.049103 2.116 132.057007 0.341 133.028381 1.293 133.064774 3.209 134.072586 18.943001 134.074921 0.165 134.078583 0.145 134.096375 0.67 135.044022 21.625999 135.0466 0.176 135.050003 0.162 135.080399 2.393 135.104218 0.262 137.059738 0.768 137.0961 0.132 138.067535 0.12 140.10701 0.427 148.112091 0.553 149.059738 2.662 149.712296 0.117 149.715103 0.293 149.717773 0.244 150.067551 25.299 150.074799 0.18 150.120682 0.183 150.127731 28.747 150.131424 0.087 150.134872 0.214 151.038986 0.941 165.080673 0.085 165.083725 0.291 165.091064 59.666 165.099396 0.425 165.101654 0.15 166.122787 0.366 168.120941 0.174 168.125031 0.192 168.127335 0.207 168.130356 0.733 168.138382 100.0 168.146881 0.614 168.149216 0.293 168.151718 0.09 168.15419 0.103 173.515823 0.169 173.523178 0.229 350.182709 0.192 350.232391 7.899 END IONS BEGIN IONS TITLE=CCMSLIB00010145411 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145411 SCANS=15687 55.054096 1.596 68.049194 3.672 70.06488 9.002 79.054016 4.433 81.069626 13.942 82.064987 1.215 83.085335 1.159 86.059753 12.49 88.075432 4.566 100.075432 15.07 103.053894 1.529 105.069656 5.648 107.049103 1.199 108.080528 1.341 122.096146 1.361 126.091148 7.569 133.064636 4.574 134.072632 2.849 135.043915 2.262 135.0802 1.828 150.067459 21.743 150.127731 10.191 165.091095 54.606998 168.121368 1.144 168.138397 100.0 173.515823 1.114 173.522385 1.332 350.182709 1.266 350.232391 52.014999 END IONS BEGIN IONS TITLE=CCMSLIB00010145412 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145412 SCANS=15688 55.054096 3.103 68.049202 7.141 70.064896 17.506001 79.054016 8.621 81.069633 27.112 82.064987 2.363 83.085335 2.253 86.059776 18.796 88.075462 8.88 100.075417 29.306 103.053894 2.973 105.069679 10.983 107.049103 2.331 108.080528 2.608 122.096146 2.646 126.091141 14.719 133.06459 8.895 134.072632 5.539 135.043915 4.399 135.0802 3.554 150.067459 42.282001 150.127716 19.816999 165.09111 65.141998 168.121368 2.224 168.138412 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145413 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145413 SCANS=15689 165.090424 8.164 168.137802 22.885 173.515823 2.142 173.522385 2.561 350.182709 2.434 350.232361 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145414 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145414 SCANS=15690 68.049171 1.843 70.064842 4.307 81.069611 5.645 86.059731 12.49 88.075394 4.178 100.075478 5.986 105.069565 1.394 126.091164 3.513 133.064789 1.397 150.067459 8.967 150.127762 3.649 165.091141 54.606998 168.138443 100.0 350.233276 1.446 END IONS BEGIN IONS TITLE=CCMSLIB00010145415 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145415 SCANS=15691 68.049141 7.156 70.064865 21.598 79.053978 13.258 81.069603 35.727001 86.059685 22.173 88.075432 10.705 100.075356 32.271999 105.069672 12.135 126.091095 15.425 133.064758 8.363 134.072617 7.96 135.043442 4.186 150.06749 41.159 150.12767 18.610001 165.091125 69.244003 168.138428 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145416 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145416 SCANS=15692 165.090424 7.864 168.137787 22.243999 173.515823 2.142 350.182709 2.434 350.232391 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145417 PEPMASS=350.233 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=MCE-DRUG NAME=Vernakalant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 INCHIAUX=VBHQKCBVWWUUKN-KZNAEPCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145417 SCANS=15693 68.049278 2.279 70.064865 5.323 81.069641 8.137 86.059799 10.45 88.075439 4.295 100.075409 5.373 126.09111 4.364 150.067398 10.071 150.12767 4.35 165.091125 53.047001 168.138428 100.0 350.233307 2.374 END IONS BEGIN IONS TITLE=CCMSLIB00010145418 PEPMASS=402.194 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=MCE-DRUG NAME=Omecamtiv mecarbil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1 INCHI=InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) INCHIAUX=RFUBTTPMWSKEIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145418 SCANS=15694 41.026054 0.453 41.038601 0.184 42.033878 0.823 43.041695 0.389 44.686852 0.577 44.689404 0.441 46.992825 0.464 50.015141 0.193 51.022949 4.109 52.018181 0.607 52.030792 0.234 53.002235 0.312 53.038578 28.621 54.033821 2.718 55.017834 0.181 55.029072 0.292 56.013088 0.309 56.049515 0.422 57.013481 0.282 63.0229 2.007 64.018127 0.666 65.025887 0.183 65.038551 1.953 66.033775 0.984 66.046341 0.187 67.017761 0.121 67.028992 1.074 67.041595 3.12 71.029175 0.127 74.003662 0.135 74.015091 0.372 75.022896 7.822 76.018127 1.263 76.030724 0.218 77.038536 1.165 78.03376 0.614 79.029007 0.503 79.04158 0.529 80.049423 48.348 80.051529 0.733 81.013458 0.233 81.033394 0.182 81.044647 0.153 81.057396 0.278 82.028664 1.96 82.06517 0.408 83.029106 0.269 83.060455 5.831 83.066246 0.251 84.068268 1.189 85.032211 0.442 87.022865 0.25 89.038483 0.221 90.033791 0.905 91.028984 0.152 92.036819 1.244 92.049416 0.957 93.057259 0.749 94.028671 0.139 95.029137 1.019 95.049118 4.347 96.024391 0.628 96.036949 0.123 96.044319 0.764 97.044823 1.76 98.040047 0.238 99.02285 0.119 102.033798 1.556 103.041611 1.654 103.05423 0.219 104.049454 1.645 105.044678 0.755 106.05249 0.435 107.029121 0.439 107.043488 0.632 107.046799 0.522 107.060379 100.0 107.063599 1.153 107.065971 0.348 107.068993 0.244 107.073975 0.493 107.07756 0.723 107.082443 0.279 108.044357 0.266 108.068321 6.617 109.076096 9.782 110.05999 1.137 111.043991 0.178 111.055367 0.475 112.063354 0.431 113.039604 4.431 113.071068 0.356 114.034958 1.471 115.054161 0.23 119.023865 0.831 119.060425 0.201 120.044388 1.332 122.014999 0.11 122.040039 3.951 123.022842 0.117 123.035286 2.918 123.091667 0.119 124.01931 0.298 124.055801 27.087999 124.059616 0.132 130.039963 1.022 130.065094 0.152 134.047394 0.48 135.048538 0.306 135.0522 0.128 135.055283 40.412998 135.057831 0.293 135.062149 0.168 137.034531 2.573 137.038422 0.185 139.054153 1.065 140.049423 0.797 143.081558 0.986 145.064758 0.168 149.07103 0.61 149.712952 0.306 149.715729 0.504 149.718475 0.275 150.027954 0.198 150.03511 46.685001 150.046402 0.273 150.064377 0.261 150.07132 0.691 152.062103 0.127 154.065094 0.607 155.060287 0.171 159.055313 0.115 164.049545 0.152 166.065216 0.398 167.060303 0.118 167.073059 0.75 168.068359 0.266 168.080887 1.143 169.076248 0.232 173.522171 0.386 173.524796 0.396 173.527878 0.348 178.065109 0.108 179.060593 0.166 179.072952 0.127 181.063416 0.252 181.076141 0.569 182.084 1.958 183.091919 1.352 184.063583 0.24 191.061844 0.352 192.068253 0.669 193.076202 1.225 194.071304 0.347 194.083954 0.229 195.079193 0.383 195.091949 1.372 196.06337 0.16 196.099731 1.959 197.070663 0.106 204.055725 0.207 205.063644 0.19 208.087128 0.289 209.095001 2.354 210.102921 3.654 211.08699 0.551 218.071548 0.161 220.087173 5.764 221.071152 0.57 222.066589 0.222 222.078995 1.232 223.074509 0.992 230.108887 0.418 236.082153 0.535 236.119873 0.554 237.090164 2.215 238.097778 29.139999 238.109009 0.145 238.111618 0.222 240.093704 0.533 258.104004 9.059 260.119537 0.983 262.09903 0.49 268.145996 6.549 294.125397 1.732 326.180573 0.28 370.167511 2.154 402.193756 29.459999 END IONS BEGIN IONS TITLE=CCMSLIB00010145419 PEPMASS=402.194 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=MCE-DRUG NAME=Omecamtiv mecarbil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1 INCHI=InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) INCHIAUX=RFUBTTPMWSKEIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145419 SCANS=15695 44.686852 0.604 44.689404 0.461 53.038719 0.937 56.049591 0.265 65.038689 0.413 80.049553 9.764 81.057396 0.291 82.065193 0.427 83.060455 6.103 83.066246 0.263 84.068268 1.244 95.04924 0.472 97.044937 1.229 104.04953 0.686 107.043488 0.662 107.046799 0.546 107.060455 100.0 107.068993 0.255 107.073975 0.516 107.07756 0.756 107.082443 0.292 108.068336 6.926 109.076103 10.239 110.06012 0.316 111.055367 0.497 112.063354 0.451 113.071068 0.373 122.040131 0.797 124.055901 28.353001 135.055435 37.262001 137.035248 0.244 143.081558 1.032 149.071136 0.41 150.035202 48.865002 150.064377 0.273 150.071259 0.629 173.527878 0.365 183.092163 0.83 184.063782 0.251 191.061844 0.368 193.076523 0.415 195.092133 0.9 196.100052 0.882 209.095245 1.723 210.103119 3.825 211.087143 0.577 220.087616 1.818 221.071304 0.268 223.074722 1.039 230.108887 0.437 236.119873 0.58 237.090363 2.318 238.098022 22.285 240.093704 0.558 258.104004 9.482 260.119537 1.028 262.09903 0.513 268.145996 6.855 294.125397 1.812 326.180573 0.293 370.167511 2.255 402.193756 30.836 END IONS BEGIN IONS TITLE=CCMSLIB00010145420 PEPMASS=402.194 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=MCE-DRUG NAME=Omecamtiv mecarbil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1 INCHI=InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) INCHIAUX=RFUBTTPMWSKEIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145420 SCANS=15696 44.686852 1.958 44.689404 1.496 83.06028 1.343 107.060265 37.685001 107.068993 0.828 109.075966 23.068001 124.055771 4.24 135.055237 32.838001 143.081329 3.265 150.071152 1.255 236.119919 1.882 238.09758 6.503 258.103912 30.75 260.119568 3.335 268.145966 22.232 294.125275 4.411 370.167603 7.312 402.193756 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145421 PEPMASS=402.194 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=MCE-DRUG NAME=Omecamtiv mecarbil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1 INCHI=InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) INCHIAUX=RFUBTTPMWSKEIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145421 SCANS=15697 53.038719 1.058 56.049591 0.299 65.038689 0.466 80.049561 11.026 81.057396 0.329 82.065193 0.482 83.060486 6.892 83.066246 0.297 84.068222 0.902 95.04924 0.533 97.044937 1.388 104.04953 0.775 107.043488 0.705 107.046791 0.43 107.060501 100.0 107.073853 0.459 107.077553 0.762 107.082436 0.33 108.068359 7.822 109.07618 9.712 110.06012 0.357 112.063438 0.51 113.071114 0.421 122.040131 0.9 124.055916 32.016998 135.055481 42.077999 137.035248 0.276 149.071304 0.354 150.035217 55.18 150.064377 0.309 150.070831 0.34 173.528717 0.369 183.092163 0.938 184.063782 0.283 191.061844 0.416 193.076523 0.469 195.09227 1.016 196.100037 0.996 209.095413 1.945 210.103134 4.319 211.087143 0.651 220.087601 2.052 221.071304 0.302 223.074677 1.173 237.090378 2.618 238.09816 17.040001 240.094559 0.34 258.104431 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010145422 PEPMASS=402.194 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=MCE-DRUG NAME=Omecamtiv mecarbil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1 INCHI=InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) INCHIAUX=RFUBTTPMWSKEIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145422 SCANS=15698 80.04953 2.183 83.06044 4.924 84.068298 1.244 107.043495 0.662 107.046806 0.546 107.06044 100.0 107.074066 0.516 107.077568 0.756 107.082458 0.29 108.068245 2.105 109.076134 10.239 111.055367 0.497 112.063271 0.434 113.071022 0.336 124.055878 14.764 135.055435 29.697001 143.081787 1.032 149.071014 0.41 150.035156 20.496 150.071518 0.629 173.527115 0.365 195.091736 0.309 196.100113 0.258 209.094131 0.265 210.103088 1.716 220.087677 0.518 223.074829 0.382 230.108887 0.437 236.119827 0.449 237.090302 0.896 238.097977 22.285 240.093231 0.558 258.104187 4.402 260.119476 0.322 262.09903 0.513 268.146362 0.598 294.125488 1.812 326.180573 0.293 370.166565 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010145423 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145423 SCANS=15699 41.038479 1.991 42.03371 4.428 42.035881 0.12 44.979206 1.087 46.994858 0.409 50.014946 0.663 51.022758 4.602 53.00211 0.13 53.038383 0.507 54.009781 0.216 55.017616 0.134 56.049244 0.249 58.021286 0.158 58.994762 0.611 62.014851 0.723 63.022659 4.858 65.0383 41.779999 65.042244 0.742 65.044487 0.875 68.049156 12.813 68.053413 0.287 68.055618 0.251 70.994682 0.871 77.038254 3.147 85.0103 0.831 86.01812 2.782 87.02594 0.693 89.038078 0.135 91.046715 0.379 91.053879 100.0 91.060623 1.491 91.064133 1.581 91.067078 1.079 91.071091 0.356 91.074722 0.218 91.078865 0.151 94.064804 0.415 95.048813 2.444 105.03315 4.185 105.044518 0.483 112.02124 0.982 114.036919 3.933 119.048851 6.063 126.036934 0.597 127.044655 14.071 127.053955 0.205 128.061676 0.189 149.717834 0.173 173.526779 0.136 214.068726 0.557 232.024963 0.393 232.035675 0.327 232.079254 54.847 232.122925 0.29 232.133759 0.422 232.149338 0.142 END IONS BEGIN IONS TITLE=CCMSLIB00010145424 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145424 SCANS=15700 42.03371 1.331 53.038391 0.361 58.021286 0.198 65.038322 4.831 68.049164 16.014999 68.053413 0.351 68.055634 0.314 70.99469 0.842 77.038284 0.67 85.01033 0.253 86.01812 3.478 87.025902 0.517 91.046722 0.474 91.053856 100.0 91.060738 1.505 91.064117 1.976 91.067078 0.971 91.071152 0.429 91.074768 0.273 94.064911 0.298 95.04882 1.481 105.033157 5.231 105.044495 0.213 112.021286 0.721 114.036934 2.733 119.048851 7.578 126.036934 0.403 127.044685 17.155001 127.05407 0.257 149.717834 0.217 173.526779 0.17 214.068726 0.696 232.024963 0.491 232.035675 0.409 232.079254 68.555 232.122925 0.362 232.133759 0.527 232.149338 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010145425 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145425 SCANS=15701 42.03371 1.331 53.038391 0.361 65.03833 4.831 68.049179 16.014999 68.053413 0.351 68.055634 0.314 70.99469 0.842 77.038292 0.67 85.01033 0.253 86.018135 3.478 87.025917 0.517 91.046722 0.474 91.053894 100.0 91.060661 1.105 91.064133 1.678 91.067055 0.971 91.071236 0.429 94.064911 0.298 95.048843 1.481 105.033188 2.734 105.044495 0.213 112.021294 0.721 114.036942 2.014 119.048927 1.078 126.036819 0.403 127.044716 13.496 127.053848 0.184 149.717865 0.217 214.068436 0.187 232.079437 0.943 END IONS BEGIN IONS TITLE=CCMSLIB00010145426 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145426 SCANS=15702 58.021286 0.289 91.053902 4.579 105.033142 0.591 114.037254 0.214 119.048782 2.653 127.044853 0.607 149.717789 0.285 173.526779 0.247 232.024963 0.716 232.035675 0.597 232.079224 100.0 232.122925 0.528 232.133759 0.769 232.149338 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010145427 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145427 SCANS=15703 42.033703 0.165 65.038322 0.972 68.049118 4.2 77.038269 0.283 86.018097 1.611 87.025871 0.324 91.053818 100.0 91.060799 1.535 91.064102 2.016 91.067101 0.963 91.07106 0.389 91.074768 0.279 95.048759 0.484 105.03315 5.338 112.021271 0.266 114.036911 2.789 119.048859 7.734 126.037079 0.328 127.044662 17.507 127.054222 0.262 214.068817 0.711 232.079391 18.23 END IONS BEGIN IONS TITLE=CCMSLIB00010145428 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145428 SCANS=15704 42.03371 1.331 53.038391 0.361 65.038315 4.831 68.049164 16.014999 68.053413 0.351 68.055634 0.314 70.99469 0.842 77.038292 0.67 85.01033 0.253 86.018135 3.478 87.025917 0.517 91.046722 0.474 91.053879 100.0 91.060661 1.105 91.064133 1.678 91.067055 0.971 91.071236 0.429 94.064911 0.298 95.048843 1.481 105.033188 2.734 105.044495 0.213 112.021294 0.721 114.036942 2.014 119.048927 1.078 126.036819 0.403 127.044685 13.496 127.053848 0.184 214.068436 0.187 232.079437 0.943 END IONS BEGIN IONS TITLE=CCMSLIB00010145429 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145429 SCANS=15705 58.021286 0.289 91.053902 4.579 105.033142 0.591 114.037254 0.214 119.048782 2.653 127.044853 0.607 173.526779 0.247 232.024963 0.716 232.035675 0.597 232.079224 100.0 232.122925 0.528 232.133759 0.769 232.149338 0.259 END IONS BEGIN IONS TITLE=CCMSLIB00010145430 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145430 SCANS=15706 42.033703 0.165 65.038292 0.972 68.049133 4.2 77.038269 0.283 86.018097 1.611 87.025871 0.324 91.053818 100.0 91.060822 1.535 91.064102 2.016 91.067101 0.963 91.07106 0.389 91.074768 0.279 95.04879 0.484 105.03315 5.338 112.021271 0.266 114.036919 2.789 119.048859 7.734 126.037079 0.328 127.044662 17.507 127.054222 0.262 214.068817 0.711 232.079391 18.23 END IONS BEGIN IONS TITLE=CCMSLIB00010145431 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145431 SCANS=15707 41.025902 1.758 43.017761 0.967 43.028969 0.508 44.013084 0.555 44.036804 0.678 45.033432 2.49 50.014977 8.356 51.022877 1.025 55.01775 20.311001 66.033691 1.58 67.041405 15.35 73.028206 12.108 75.010056 2.463 76.017944 32.18 76.022781 0.435 77.02578 3.963 79.04158 0.417 93.044556 3.179 94.028503 0.864 94.052345 31.082001 94.0588 0.469 95.036751 0.49 97.007256 0.531 100.075508 1.068 101.023293 25.482 101.029427 0.465 105.928467 3.949 106.991798 0.544 112.039284 1.495 128.107101 1.194 128.933243 4.156 139.000427 0.837 149.707031 0.406 149.711105 0.744 149.714813 0.941 149.719086 0.927 149.721695 0.733 153.949493 0.545 155.944214 32.365002 155.95639 0.396 157.011002 2.053 157.959549 0.527 158.071274 1.119 166.995483 1.589 172.936493 0.599 172.971069 100.0 172.984314 0.533 172.998199 0.5 173.005295 0.459 173.523956 0.425 173.954987 55.259998 173.967896 0.437 173.972992 0.446 173.990585 0.495 184.971008 8.605 185.006683 0.542 186.102798 2.295 194.990433 5.827 198.950027 0.977 208.971085 46.722 222.097626 0.735 226.98175 74.403999 227.033768 0.53 254.976532 40.945 272.987488 24.131001 273.171509 1.179 END IONS BEGIN IONS TITLE=CCMSLIB00010145432 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145432 SCANS=15708 43.017799 0.911 45.033482 2.617 55.017765 21.341999 67.041481 2.191 73.028275 12.723 76.017929 0.611 94.052406 19.988001 97.007256 0.558 100.075508 1.122 101.023315 26.775 101.029427 0.489 106.991798 0.571 112.039696 0.514 128.107101 1.255 139.000427 0.88 149.719574 0.923 153.949493 0.573 155.94455 6.926 157.011002 2.157 158.071274 1.176 166.995483 1.669 172.936646 0.618 172.971115 100.0 172.998199 0.525 173.005295 0.483 173.955017 56.367001 184.971069 9.041 185.006683 0.57 186.102798 2.412 194.990433 6.122 198.950027 1.027 208.971176 39.070999 222.097626 0.773 226.981781 78.179001 227.033768 0.557 254.976578 43.021999 272.987488 25.355 273.171509 1.239 END IONS BEGIN IONS TITLE=CCMSLIB00010145433 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145433 SCANS=15709 43.017799 1.195 45.033447 3.433 55.017735 27.997999 67.041481 2.874 73.028221 16.691 76.017929 0.802 94.052399 26.222 97.007256 0.732 100.075508 1.472 101.023163 9.801 106.991798 0.749 112.039696 0.674 128.107483 0.831 139.000427 1.154 155.944412 9.086 157.011002 2.83 158.071274 1.543 166.995483 1.784 172.971054 100.0 173.005341 0.587 173.955017 73.946999 184.971039 11.861 186.102524 0.544 198.950027 1.347 208.971176 51.257 226.981888 7.813 END IONS BEGIN IONS TITLE=CCMSLIB00010145434 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145434 SCANS=15710 45.033646 0.594 55.017887 4.301 73.028336 5.475 94.052544 1.079 101.023285 29.24 101.029427 0.534 128.106964 1.37 153.949692 0.5 155.946243 0.595 166.995483 1.823 172.971069 100.0 172.998199 0.573 173.005264 0.527 173.9552 1.712 184.971283 1.248 185.006683 0.622 186.102768 2.634 194.990326 4.646 208.971161 28.84 222.096893 0.609 226.981705 85.375999 227.033768 0.609 254.976425 28.745001 272.987396 4.438 END IONS BEGIN IONS TITLE=CCMSLIB00010145435 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145435 SCANS=15711 55.018059 0.45 73.028511 1.328 101.023399 23.108 128.106934 0.393 149.719574 0.923 153.949341 0.573 172.936646 0.618 172.971222 100.0 186.102951 1.3 194.990509 6.122 208.971329 4.318 222.09816 0.773 226.981903 42.206001 254.976669 43.021999 272.987518 25.355 273.171509 1.239 END IONS BEGIN IONS TITLE=CCMSLIB00010145436 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145436 SCANS=15712 41.678146 0.794 41.680401 1.377 44.764507 0.27 50.014969 0.497 51.022884 1.324 52.030586 0.734 61.00713 0.309 62.014786 2.625 63.022655 7.092 64.017853 0.685 65.038376 0.382 66.046112 0.354 74.014786 0.541 75.022606 0.892 76.030449 4.147 77.038254 0.988 78.033737 3.998 78.046066 4.352 79.041527 10.487 87.022522 0.534 88.017815 0.639 88.030365 3.946 89.038277 13.937 90.033432 0.763 90.045959 0.352 91.053871 0.496 95.048889 0.66 98.040031 0.406 101.038338 0.48 102.046082 12.323 103.041321 2.156 104.049355 0.539 105.044693 1.528 105.056946 0.342 111.031525 0.436 114.033531 5.154 115.041389 6.269 116.049355 26.143 116.057373 0.296 117.04496 0.323 117.057213 1.951 118.052658 0.581 119.048759 0.52 122.014801 0.301 128.049179 7.607 129.0448 0.659 129.056992 55.660999 129.06636 0.499 129.068939 0.271 129.074448 0.588 129.079224 0.4 131.028824 0.651 133.052322 0.311 134.060043 4.511 141.05722 0.385 142.052505 27.157 142.0634 0.301 143.04863 0.391 143.060349 8.197 144.055664 1.681 145.063538 1.101 146.059753 1.27 149.699585 0.313 149.710526 0.43 149.714676 0.54 149.718216 0.553 149.721603 0.281 149.723999 0.484 151.035172 0.836 153.04451 0.346 155.060318 0.622 156.055573 3.835 158.039841 1.365 161.047058 1.607 168.055969 0.282 169.063675 1.269 170.059143 0.34 171.066925 0.814 172.055878 4.269 173.051132 1.487 173.518784 0.353 173.52269 0.378 173.525726 0.377 173.528748 0.312 176.062729 0.284 178.046448 12.875 179.017593 0.645 179.024719 0.521 179.036041 0.286 179.054199 100.0 179.073074 0.26 179.08371 0.537 179.091278 0.744 180.055893 0.989 183.06633 0.3 185.051041 2.031 186.058914 2.135 190.046982 0.264 191.054214 1.823 197.069855 2.183 199.067078 0.406 200.061951 0.482 203.060989 0.263 204.052094 0.49 205.057388 10.962 205.079712 0.268 211.053894 0.671 212.062149 1.047 216.062057 0.437 221.064026 0.347 223.06691 1.863 224.062256 0.881 231.066711 0.359 249.072571 0.269 251.073364 0.299 257.082397 0.318 258.078247 0.549 271.079956 0.39 277.08432 0.37 278.083405 0.72 280.087463 0.939 300.093567 0.411 306.089966 0.671 307.098358 1.438 325.088623 0.494 326.096802 0.906 327.104034 0.409 335.105591 0.395 355.109467 0.452 375.004761 0.322 375.061859 0.311 375.116302 54.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010145437 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145437 SCANS=15713 41.678146 0.794 41.680401 1.377 44.764507 0.27 51.022957 1.324 78.033737 3.998 79.041565 10.487 89.038513 5.077 98.040031 0.406 104.049355 0.539 105.044693 1.528 111.031525 0.436 115.041771 0.604 116.049454 26.143 117.04496 0.323 117.057335 1.951 118.052658 0.581 128.049622 0.852 129.045334 0.659 129.057312 10.337 134.060043 4.511 141.057495 0.385 142.052628 27.157 143.048843 0.391 143.06044 8.197 144.055664 1.681 145.063538 1.101 153.04451 0.346 155.060486 0.622 156.055573 3.835 158.040268 0.268 161.04715 1.031 168.055969 0.282 169.063675 1.269 170.059143 0.34 171.066925 0.814 172.055878 4.269 173.051132 1.487 173.523422 0.332 176.062729 0.284 178.046524 12.875 179.017639 0.645 179.024719 0.521 179.054245 100.0 179.08371 0.537 179.091263 0.744 180.056046 0.768 183.06633 0.3 185.051102 2.031 186.058975 2.135 190.046982 0.264 191.054214 1.823 197.069855 2.183 199.067078 0.406 200.061951 0.482 203.060989 0.263 204.051773 0.276 205.057465 10.962 211.054077 0.671 212.062332 1.047 216.062057 0.437 221.064026 0.347 223.06691 1.863 224.062256 0.881 231.066711 0.359 249.072571 0.269 251.073364 0.299 257.082397 0.318 258.078247 0.549 271.079956 0.39 277.08432 0.37 278.083405 0.72 280.087463 0.939 300.093567 0.411 306.089966 0.671 307.098358 1.438 325.088623 0.494 326.096802 0.906 327.104034 0.409 335.105591 0.395 355.109467 0.452 375.004761 0.322 375.061859 0.311 375.116302 54.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010145438 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145438 SCANS=15714 44.764507 0.27 51.022957 1.324 78.033737 3.998 79.041565 10.487 89.038513 5.077 98.040031 0.406 104.049355 0.539 105.044693 1.528 111.031525 0.436 115.041771 0.604 116.049454 26.143 117.04496 0.323 117.057335 1.951 118.052658 0.581 128.049622 0.852 129.045334 0.659 129.057312 10.337 134.060043 4.511 141.057495 0.385 142.052628 27.157 143.048843 0.391 143.06044 8.197 144.055664 1.681 145.063538 1.101 153.04451 0.346 155.060486 0.622 156.055573 3.835 158.040268 0.268 161.04715 1.031 168.055969 0.282 169.063675 1.269 170.059143 0.34 171.066925 0.814 172.055878 4.269 173.051132 1.487 173.523422 0.332 176.062729 0.284 178.046524 12.875 179.017639 0.645 179.024719 0.521 179.054245 100.0 179.08371 0.537 179.091263 0.744 180.056046 0.768 183.06633 0.3 185.051102 2.031 186.058975 2.135 190.046982 0.264 191.054214 1.823 197.069855 2.183 199.067078 0.406 200.061951 0.482 203.060989 0.263 204.051773 0.276 205.057465 10.962 211.054077 0.671 212.062332 1.047 216.062057 0.437 221.064026 0.347 223.06691 1.863 224.062256 0.881 231.066711 0.359 249.072571 0.269 251.073364 0.299 257.082397 0.318 258.078247 0.549 271.079956 0.39 277.08432 0.37 278.083405 0.72 280.087463 0.939 300.093567 0.411 306.089966 0.671 307.098358 1.438 325.088623 0.494 326.096802 0.906 327.104034 0.409 335.105591 0.395 355.109467 0.452 375.061859 0.311 375.116547 7.227 END IONS BEGIN IONS TITLE=CCMSLIB00010145439 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145439 SCANS=15715 41.678146 1.451 41.680401 2.517 375.004761 0.588 375.116272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145440 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145440 SCANS=15716 51.02298 1.324 78.033752 3.908 79.041573 10.487 89.038513 4.762 98.039948 0.365 104.049301 0.539 105.044716 1.528 111.03125 0.397 115.041801 0.604 116.049446 26.143 117.057297 1.951 118.052673 0.581 128.049667 0.696 129.045181 0.659 129.057297 9.757 134.060028 4.511 141.057632 0.363 142.052597 27.157 143.04863 0.336 143.060379 8.197 144.055573 1.681 145.063644 1.101 155.060455 0.622 156.055542 3.835 161.04715 1.031 168.056091 0.266 169.063675 1.269 170.058731 0.34 171.066833 0.814 172.055832 4.248 173.051071 1.487 173.522644 0.317 176.062973 0.274 178.046463 12.875 179.017532 0.546 179.024719 0.521 179.054153 100.0 179.08371 0.537 179.091095 0.717 180.056107 0.768 183.06633 0.3 185.051071 1.93 186.058807 2.135 191.054138 1.823 197.069748 2.183 199.066971 0.406 200.06189 0.482 205.057327 10.313 211.054001 0.671 212.062286 0.921 216.061646 0.432 221.064758 0.266 223.066818 1.863 224.062119 0.881 231.066605 0.31 249.072571 0.269 251.073059 0.274 257.081604 0.318 258.078735 0.328 271.079163 0.379 278.08313 0.72 280.087524 0.83 300.09314 0.411 306.089661 0.664 307.098236 1.406 325.088989 0.397 326.096863 0.695 327.104431 0.3 355.109222 0.452 375.061859 0.311 375.11615 7.227 END IONS BEGIN IONS TITLE=CCMSLIB00010145441 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145441 SCANS=15717 41.678146 1.451 41.680401 2.517 375.004761 0.588 375.116272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145442 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145442 SCANS=15718 41.038422 0.231 45.021122 0.254 50.01519 0.162 51.02293 0.342 56.01297 0.335 56.049263 0.565 69.033302 0.684 70.064796 0.549 71.072624 1.337 74.003258 0.649 74.015076 0.565 75.022766 0.264 76.030724 0.386 77.038345 0.517 78.046219 0.928 86.03968 0.43 87.023178 0.176 91.054085 0.931 95.049042 0.426 98.015038 0.526 99.022774 0.346 100.030746 0.167 101.063049 0.199 102.046242 1.672 118.041237 0.375 122.015068 0.167 123.022896 0.137 125.038307 0.354 126.046234 3.258 127.054092 0.591 145.064743 1.469 149.038361 0.25 149.708344 0.19 149.710251 0.272 149.713226 0.359 149.716248 0.394 149.719833 0.316 149.722015 0.175 150.046356 3.134 151.054153 4.127 152.033524 0.174 152.047928 0.145 152.06192 37.103001 152.073135 0.513 152.077072 0.169 152.084076 0.266 152.09111 0.3 153.057297 0.172 153.069687 10.905 155.060364 1.091 156.006607 0.181 169.064804 4.211 170.058655 0.885 173.03627 0.62 173.513412 0.152 173.517822 0.257 173.52179 0.274 173.526016 0.288 173.529114 0.216 173.53096 0.204 173.532196 0.157 176.013016 0.189 177.057449 0.232 178.065231 1.063 179.059952 0.91 179.073135 1.683 180.03241 0.213 180.043304 0.597 180.051758 0.495 180.080902 100.0 180.110641 0.583 180.118271 0.696 180.128494 0.262 181.004517 0.393 181.08342 0.168 190.065048 12.323 196.075592 0.44 199.015503 2.21 206.083939 1.776 207.069214 0.159 207.091812 5.086 208.075928 6.97 218.060074 5.703 224.948807 0.317 225.102646 6.814 236.070679 0.165 246.054962 0.171 251.081711 6.038 263.081177 0.402 264.065277 0.248 265.133911 0.468 293.128998 1.451 321.123627 4.128 396.977692 0.397 425.007812 0.197 453.038208 0.354 470.149475 2.355 END IONS BEGIN IONS TITLE=CCMSLIB00010145443 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145443 SCANS=15719 69.033371 1.028 91.054085 1.4 118.041237 0.564 149.71817 0.277 152.062469 0.293 173.03627 0.932 173.518311 0.387 173.526245 0.395 176.013077 0.284 180.043198 0.63 180.080887 100.0 180.118286 0.698 180.128342 0.305 181.004517 0.591 181.083313 0.238 190.065063 18.525999 199.015503 3.322 207.091873 5.6 208.075958 10.478 218.060135 6.481 224.948807 0.476 225.102631 10.244 236.070679 0.249 246.054962 0.257 251.081772 9.077 263.081177 0.604 264.065277 0.373 265.133911 0.703 293.128998 2.182 321.123627 6.206 396.977692 0.596 425.007812 0.296 453.038208 0.533 470.149475 3.54 END IONS BEGIN IONS TITLE=CCMSLIB00010145444 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145444 SCANS=15720 69.033371 1.028 91.054085 1.4 118.041237 0.564 152.062469 0.293 173.03627 0.932 173.518738 0.339 176.013077 0.284 180.080826 100.0 180.118088 0.698 180.128387 0.305 181.004517 0.591 190.065063 18.525999 199.015457 3.322 207.091827 5.6 208.07579 1.007 218.060074 5.639 224.948807 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010145445 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145445 SCANS=15721 173.51886 0.478 180.043198 0.777 180.080963 100.0 180.118546 0.627 180.128281 0.277 181.083313 0.294 190.065155 3.44 199.015732 1.061 207.091949 3.078 208.075989 12.932 218.060165 7.999 225.102737 8.415 236.070679 0.307 246.054962 0.317 251.081833 11.203 263.081238 0.494 264.065643 0.283 265.133911 0.868 293.12912 2.693 321.12381 4.026 396.977692 0.736 425.007812 0.365 470.15094 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010145446 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145446 SCANS=15722 149.71817 0.624 173.517044 0.625 173.526245 0.889 180.080917 100.0 190.064514 0.745 207.092041 1.445 208.075928 19.122 218.060135 2.55 225.10257 23.062 251.081573 8.06 263.081146 1.36 264.065033 0.839 293.128754 2.476 321.123566 13.97 453.038208 1.199 470.149353 7.969 END IONS BEGIN IONS TITLE=CCMSLIB00010145447 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145447 SCANS=15723 69.033371 1.028 91.054085 1.4 118.041237 0.564 152.062469 0.293 173.03627 0.932 176.013077 0.284 180.080826 100.0 180.118088 0.698 180.128387 0.305 181.004517 0.591 190.065063 18.525999 199.015488 3.322 207.091827 5.6 208.07579 1.007 218.060043 5.639 224.948807 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010145448 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145448 SCANS=15724 173.519501 0.478 180.043198 0.777 180.080963 100.0 180.118546 0.627 180.128281 0.277 181.083313 0.294 190.065155 3.44 199.015732 1.061 207.091949 3.078 208.076004 12.932 218.060181 7.999 225.102707 8.415 236.070679 0.307 246.054962 0.317 251.081818 11.203 263.081238 0.494 264.065643 0.283 265.133911 0.868 293.12912 2.693 321.12381 4.026 396.977692 0.736 425.007812 0.365 470.15094 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010145449 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145449 SCANS=15725 173.526245 0.889 180.080902 100.0 190.064514 0.745 207.092041 1.445 208.075897 19.122 218.060135 2.55 225.102554 23.062 251.081573 8.06 263.081146 1.36 264.065033 0.839 293.128754 2.476 321.123535 13.97 453.038208 1.199 470.149384 7.969 END IONS BEGIN IONS TITLE=CCMSLIB00010145450 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145450 SCANS=15726 51.022812 0.511 53.038601 0.426 63.022739 0.36 65.038414 0.781 77.038307 5.226 90.033562 0.929 92.049393 0.646 95.048889 4.265 104.0494 0.578 105.03318 0.993 105.04467 1.019 135.013 0.518 139.054306 0.558 140.049393 0.424 141.069855 1.312 146.059875 1.983 149.707062 0.503 149.709747 1.151 149.711838 0.914 149.713226 0.987 149.716232 1.213 149.720245 1.186 149.722519 0.579 149.723312 0.661 162.560364 0.393 163.06189 0.348 165.069778 13.213 166.06517 4.625 167.072922 3.18 168.081177 0.543 173.514709 0.364 173.51767 0.501 173.520782 0.616 173.525208 0.605 173.527237 0.567 173.530746 0.465 190.065094 1.103 191.060181 1.058 191.075027 0.482 192.068039 3.004 192.082458 0.812 193.075592 1.715 193.090042 0.852 195.09198 0.388 203.060837 0.357 205.076035 7.548 206.084 0.447 215.055908 0.445 218.069321 0.866 218.084244 1.348 219.079269 1.794 220.087234 1.961 222.101028 0.963 222.598663 0.74 223.086746 0.888 223.100769 0.721 223.602173 0.486 238.06517 0.786 238.621719 0.349 239.073212 0.441 239.080322 0.357 240.080841 0.906 241.088242 0.761 251.072433 0.516 255.091309 0.557 256.083069 1.401 265.076019 0.836 266.083771 1.672 267.090973 0.638 268.099335 1.366 269.106659 1.181 270.101654 0.484 279.091583 0.47 280.087372 0.661 281.094879 0.566 291.079681 0.505 292.087708 0.833 293.095215 4.288 294.102966 5.234 295.11084 1.662 296.118378 42.612999 298.135132 0.406 324.113129 100.0 324.202911 0.589 325.116669 0.394 443.186981 14.071 474.22876 4.375 END IONS BEGIN IONS TITLE=CCMSLIB00010145451 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145451 SCANS=15727 105.033226 0.993 135.013 0.518 146.060059 1.742 149.707138 0.432 149.718552 0.911 149.72261 0.575 162.560364 0.393 163.06189 0.348 173.526505 0.556 195.091873 0.388 215.055908 0.445 222.100021 0.924 222.598434 0.74 223.099991 0.721 223.602173 0.486 238.621719 0.349 239.080322 0.357 256.082733 1.401 294.103516 0.341 296.118378 37.278999 298.135132 0.406 324.113129 100.0 324.202911 0.589 325.116669 0.394 443.186951 14.071 474.22876 4.375 END IONS BEGIN IONS TITLE=CCMSLIB00010145452 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145452 SCANS=15728 105.033066 1.686 135.013 1.218 149.707138 1.015 149.72261 1.351 222.598724 1.44 223.099899 1.224 238.621719 0.82 239.080322 0.838 256.082397 2.172 324.113251 100.0 443.18689 33.076 474.22876 10.285 END IONS BEGIN IONS TITLE=CCMSLIB00010145453 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145453 SCANS=15729 105.033432 1.187 146.060059 2.081 149.718552 1.089 162.560364 0.469 163.06189 0.416 173.526505 0.664 195.091873 0.463 215.055908 0.531 256.082794 0.62 294.103516 0.408 296.118378 44.547001 298.135132 0.485 324.113007 100.0 324.201874 0.649 325.115326 0.429 END IONS BEGIN IONS TITLE=CCMSLIB00010145454 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145454 SCANS=15730 105.033119 0.888 222.100021 0.924 222.59819 0.74 223.100067 0.721 223.602173 0.486 256.082947 1.401 324.11319 100.0 324.203857 0.589 325.117889 0.394 443.187134 3.857 END IONS BEGIN IONS TITLE=CCMSLIB00010145455 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145455 SCANS=15731 51.022793 1.771 53.038422 1.174 68.049217 1.011 77.038284 7.24 95.04879 12.449 105.033127 100.0 105.04258 1.844 105.045563 3.214 144.055344 1.13 146.047226 1.774 149.708984 3.186 149.717041 4.669 149.71962 3.876 149.724243 2.164 171.066925 1.625 172.049896 1.136 173.516129 1.306 173.519699 1.849 173.525589 2.149 173.529419 1.31 173.531403 1.432 174.042496 2.231 174.066055 1.153 191.044968 4.518 193.060608 2.105 199.062027 1.63 200.045395 5.245 201.076904 1.266 202.061111 1.417 211.085205 2.751 212.093079 6.761 213.077118 1.04 215.056213 1.659 218.056442 1.299 225.064545 1.173 226.073196 1.414 227.056351 3.296 227.080536 8.822 229.072357 1.448 240.08812 19.889 241.072021 1.912 242.103745 1.578 243.088181 1.178 253.059723 2.873 254.067505 0.995 256.083221 2.068 268.083038 49.647999 270.098633 8.436 271.070374 5.923 486.108521 0.959 486.188293 33.68 END IONS BEGIN IONS TITLE=CCMSLIB00010145456 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145456 SCANS=15732 51.022793 1.771 53.038422 1.174 68.049217 1.011 77.038284 7.24 95.04879 12.449 105.033127 100.0 105.04258 1.844 105.045563 3.214 144.055344 1.13 146.047226 1.774 171.066925 1.625 172.049896 1.136 173.516129 1.306 173.519669 1.849 173.525238 1.899 173.531097 1.021 174.042496 2.231 174.066055 1.153 191.044968 4.518 193.060608 2.105 199.062027 1.63 200.045395 5.245 201.076904 1.266 202.061111 1.417 211.085205 2.751 212.093079 6.761 213.077118 1.04 215.056213 1.659 218.056442 1.299 225.064545 1.173 226.073196 1.414 227.056351 3.296 227.080536 8.822 229.072357 1.448 240.08812 19.889 241.072021 1.912 242.103745 1.578 243.088181 1.178 253.059723 2.873 254.067505 0.995 256.083221 2.068 268.083038 49.647999 270.098633 8.436 271.070374 5.923 486.108521 0.959 486.188202 33.68 END IONS BEGIN IONS TITLE=CCMSLIB00010145457 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145457 SCANS=15733 51.022793 1.771 53.038422 1.174 68.049217 1.011 77.038284 7.24 95.04879 12.449 105.033127 100.0 105.04258 1.844 105.045563 3.214 144.055344 1.13 146.047226 1.774 171.066925 1.625 172.049896 1.136 173.518539 1.504 173.525238 1.899 174.042496 2.231 174.066055 1.153 191.044968 4.518 193.060608 2.105 199.062027 1.63 200.045395 5.245 201.076904 1.266 202.061111 1.417 211.085205 2.751 212.093079 6.761 213.077118 1.04 215.056213 1.659 218.056442 1.299 225.064545 1.173 226.073196 1.414 227.056351 3.296 227.080536 8.822 229.072357 1.448 240.08812 19.889 241.072021 1.912 242.103745 1.578 243.088181 1.178 253.059723 2.873 254.067505 0.995 256.083221 2.068 268.083038 49.647999 270.098633 8.436 271.070374 5.923 END IONS BEGIN IONS TITLE=CCMSLIB00010145458 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145458 SCANS=15734 173.516129 3.913 173.520386 5.54 486.188232 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145459 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145459 SCANS=15735 173.519882 5.086 173.531097 3.03 486.108521 2.849 486.188141 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145460 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145460 SCANS=15736 51.02285 1.771 53.038422 1.174 68.049217 1.011 77.038307 7.24 95.048836 12.449 105.03318 100.0 105.04554 3.214 144.055344 1.13 146.047195 1.736 171.066757 1.625 173.525238 1.899 174.042465 2.231 174.065552 1.153 191.045135 4.518 193.060745 2.105 199.062759 1.25 200.045471 5.245 201.07666 1.266 202.061111 1.417 211.085526 2.751 212.093109 6.761 213.077118 1.04 215.056244 1.659 218.056442 1.299 225.064545 1.173 226.073196 1.414 227.056534 3.296 227.080566 8.822 229.072021 1.448 240.088196 19.889 241.07193 1.814 242.103912 1.578 243.088181 1.178 253.060074 2.873 254.067505 0.995 256.083862 2.068 268.083099 49.647999 270.098633 8.436 271.070526 5.923 END IONS BEGIN IONS TITLE=CCMSLIB00010145463 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cilostazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145463 SCANS=15739 41.038589 0.674 41.136753 0.205 42.033855 2.109 43.017883 0.629 43.029106 0.365 44.049488 0.558 51.022942 0.36 53.038555 2.906 54.03381 1.906 55.017799 7.193 55.029053 17.506001 55.041676 0.241 55.05418 11.471 56.049442 1.256 57.044716 0.286 57.057304 0.183 65.038551 1.122 67.054153 4.276 68.013077 0.101 68.03685 0.163 68.049393 1.807 69.04464 6.158 70.065002 0.487 71.060165 0.371 77.038506 0.777 78.033821 0.124 78.046318 0.151 79.054161 1.267 80.049347 2.122 81.044662 0.572 81.05722 0.18 82.05249 1.183 82.065041 7.947 83.060081 0.257 83.085304 1.472 84.042969 0.098 89.038536 0.733 90.046371 0.5 91.054161 6.452 92.049408 0.257 93.057243 0.346 93.069824 0.439 94.065033 0.73 95.049065 3.527 96.044342 0.463 97.075897 1.806 98.083694 3.842 103.054131 0.582 104.049377 1.54 105.04467 0.521 105.057182 0.263 105.069809 0.146 106.065056 0.605 107.049095 0.246 108.044342 0.194 108.056877 0.209 108.080673 0.229 109.052155 0.127 110.059959 0.814 111.043976 0.172 115.054024 0.096 116.049423 0.301 117.057228 3.049 118.065025 5.385 119.04908 0.968 119.072899 0.126 120.044327 0.678 120.080681 2.468 121.06459 0.921 122.059959 6.363 125.076698 0.524 125.082085 100.0 125.084396 1.351 125.087524 0.853 125.090752 0.745 125.098259 0.409 125.103523 0.363 126.046227 0.122 128.049377 0.212 128.062057 0.164 129.069702 0.195 130.065079 0.293 131.072845 0.161 132.080704 0.696 133.052155 0.312 134.059967 3.03 135.04393 0.516 135.067825 0.627 136.075653 0.805 143.060349 0.135 144.080627 0.107 145.07579 0.095 146.059982 2.202 146.096252 0.563 147.067886 0.3 148.075592 4.38 149.699051 0.144 149.703369 0.337 149.70668 0.234 149.710678 0.434 149.714676 0.525 149.717697 0.594 149.722366 0.33 149.726074 0.286 149.72998 0.231 149.732697 0.257 149.737244 0.107 156.080505 0.39 159.055496 0.218 160.062012 0.194 160.075668 1.854 161.046982 0.096 161.083557 0.105 162.055023 1.462 162.091278 0.101 163.062744 1.413 164.0625 0.13 164.070541 20.945 164.10701 0.396 166.06517 0.142 172.075546 0.197 173.070984 1.037 173.519028 0.215 173.52179 0.272 173.524857 0.327 173.526596 0.139 174.054504 0.281 174.066208 0.923 174.091522 3.585 176.070663 11.837 176.106995 0.297 184.075821 0.657 189.065994 1.408 190.086197 0.339 198.091125 0.243 199.049866 0.239 200.070786 0.557 201.066071 1.153 201.102509 0.306 202.086411 3.418 203.11792 0.095 207.07663 0.175 207.160599 2.161 215.081589 0.101 216.102371 0.475 218.092529 0.303 218.095001 0.22 218.117722 13.468 218.127655 0.104 219.076447 0.859 226.086472 0.314 243.113144 2.369 245.12883 0.759 260.139496 0.906 288.145996 24.362 370.223846 8.023 END IONS BEGIN IONS TITLE=CCMSLIB00010145464 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cilostazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145464 SCANS=15740 41.038479 0.636 41.136753 0.458 42.03376 1.186 43.029045 0.438 44.049408 0.994 53.038456 3.508 54.033688 1.332 55.017689 13.219 55.028927 14.295 55.054077 18.183001 56.049332 1.633 67.054039 4.163 68.04924 1.531 69.04451 5.372 70.064896 0.912 71.060059 0.828 80.049217 4.736 82.052414 0.728 82.064888 6.225 83.059937 0.574 83.085304 3.285 91.054131 1.021 94.06488 0.627 97.075813 4.029 98.083611 8.572 106.065125 0.771 118.064919 1.942 120.04435 0.749 120.080681 0.871 121.06459 2.055 122.059837 3.356 125.081955 100.0 125.09079 1.661 125.098259 0.912 125.103523 0.81 132.080704 1.458 134.059906 4.592 135.04393 1.152 135.068054 0.814 146.059998 4.157 146.096222 1.257 147.067963 0.668 148.075592 5.36 149.703674 0.752 149.718323 0.481 149.732208 0.574 156.080399 0.871 159.055695 0.486 160.062012 0.432 160.075684 4.137 162.055084 3.261 163.062714 3.153 164.070557 12.072 172.075424 0.438 173.070984 2.314 173.519028 0.48 173.52153 0.608 173.525909 0.716 174.053268 0.438 174.091583 7.999 176.070724 20.407 184.075867 1.466 189.06604 3.141 190.086121 0.756 198.090866 0.543 199.049866 0.534 200.070786 1.243 201.066101 2.572 201.102692 0.683 202.086487 7.627 207.160599 4.823 216.102493 1.06 218.095001 0.492 218.117828 12.005 219.076263 1.916 226.086517 0.701 243.113174 5.286 245.128891 1.695 260.139465 2.02 288.145996 54.356998 370.223846 17.900999 END IONS BEGIN IONS TITLE=CCMSLIB00010145465 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cilostazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145465 SCANS=15741 41.038479 1.859 42.03376 3.466 43.029045 1.282 44.049408 2.906 53.038456 10.256 54.033688 3.895 55.017693 38.644001 55.028923 41.791 55.054081 53.158001 56.049313 4.773 67.054039 12.169 68.049248 4.476 69.04451 15.704 70.064896 2.666 80.04924 13.844 82.052414 2.128 82.06488 18.197001 83.059937 1.679 83.085342 9.602 91.054131 2.984 94.06488 1.833 97.075829 9.85 98.083633 25.059 106.065125 2.255 118.064919 5.677 120.04435 2.19 120.080681 2.547 121.064629 6.007 122.059837 9.812 125.081985 100.0 125.090797 1.566 132.080704 4.262 134.059906 13.425 135.043976 3.367 135.068054 2.379 146.059998 12.152 146.096222 3.675 147.067963 1.954 148.075638 15.67 156.080399 2.546 159.055695 1.42 160.062012 1.263 160.075684 12.096 162.055084 9.533 163.062759 9.218 164.070602 30.247 172.075424 1.282 173.070984 6.766 173.52153 1.777 174.053268 1.28 174.091599 23.386 176.070908 16.528999 184.075867 4.284 189.066116 5.398 199.049866 1.561 200.07106 3.634 201.066391 4.51 201.102692 1.997 202.086624 18.403999 219.076859 1.731 245.129135 2.548 END IONS BEGIN IONS TITLE=CCMSLIB00010145466 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cilostazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145466 SCANS=15742 55.017624 0.808 55.028915 6.146 55.054043 6.997 56.0494 0.476 68.04921 0.586 69.04454 0.483 71.060059 0.828 80.049072 0.741 82.064972 0.854 83.085197 2.265 97.075775 4.029 98.083588 7.152 121.064522 1.783 125.081917 100.0 125.090866 1.661 125.098259 0.912 125.103523 0.81 135.043915 0.76 148.07547 1.602 162.055023 2.752 163.062576 0.884 164.070541 12.072 173.519028 0.48 174.091415 0.971 176.070694 20.407 189.065979 3.141 190.086121 0.756 198.090866 0.543 200.070374 0.803 201.065918 2.572 202.086426 7.627 207.160767 1.032 216.102493 1.06 218.095001 0.492 218.11792 12.005 219.07608 1.916 226.086517 0.701 243.113266 5.286 245.128815 1.695 260.139679 2.02 288.146332 31.298 370.22464 1.582 END IONS BEGIN IONS TITLE=CCMSLIB00010145467 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cilostazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145467 SCANS=15743 41.134892 0.708 41.136753 0.805 55.029034 2.148 55.054184 2.931 83.085472 1.345 97.075943 1.736 98.083557 1.802 121.06472 0.781 125.082008 100.0 125.090645 1.644 135.0439 1.297 149.703674 1.324 149.718323 0.846 149.732208 1.01 162.055359 0.84 164.070496 8.648 173.525909 1.259 176.070679 12.345 189.066162 1.232 202.086166 2.716 207.160568 8.483 218.117706 16.674 243.112991 4.152 245.128799 1.28 260.139099 1.861 288.145813 95.606003 370.223785 31.485001 END IONS BEGIN IONS TITLE=CCMSLIB00010145468 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145468 SCANS=15744 41.038651 0.536 41.756207 0.202 43.01786 0.904 43.054321 0.473 45.033504 0.725 50.015125 0.121 50.498241 0.237 51.022942 1.136 52.018227 0.088 53.038563 0.1 54.033817 0.084 55.017815 2.565 57.033394 3.495 59.049076 0.307 61.008892 0.219 61.028309 0.546 61.979176 0.122 63.022896 0.768 64.018127 0.637 67.041595 0.228 68.049431 0.109 69.033394 1.336 71.012634 0.981 72.983955 0.063 73.028229 1.084 76.018127 0.42 77.025955 2.438 78.033775 3.602 80.036888 0.096 80.049408 0.163 81.033447 0.486 85.028221 1.499 87.043663 0.284 90.033791 4.321 95.036568 0.106 96.044327 0.454 97.028244 0.536 97.99173 0.083 98.999519 0.071 103.029037 0.83 103.038597 0.274 104.03685 2.625 105.039299 0.065 105.044685 31.073999 105.048279 0.283 105.051147 0.059 106.028755 0.065 108.044334 0.238 111.994812 0.598 113.00264 1.935 114.010445 0.178 115.03875 1.646 120.031799 0.156 121.039619 0.098 122.047424 0.194 123.055138 0.063 123.99482 0.271 125.002655 0.355 127.018166 0.064 130.039993 0.12 131.013199 0.073 131.047791 2.464 132.049774 0.091 132.055603 20.079 132.057907 0.337 132.061493 0.16 132.960648 1.583 133.049347 1.67 136.026718 0.254 139.005753 4.516 140.013565 1.313 141.021317 0.177 147.971542 0.997 149.701767 0.089 149.70903 0.156 149.71347 0.137 149.715942 0.278 149.718384 0.115 149.720932 0.186 149.728165 0.134 149.997955 0.071 150.066299 0.088 157.016479 0.065 159.971603 0.647 166.016769 0.415 167.009033 0.101 167.011276 0.135 167.013763 0.115 167.016403 0.551 167.021271 0.394 167.024536 95.328003 167.03299 0.564 167.03537 0.297 167.037659 0.088 167.040054 0.067 167.042404 0.069 173.52243 0.174 173.525284 0.196 174.98259 0.443 184.027451 0.183 194.022644 0.055 200.985809 0.168 201.949509 0.232 201.959869 0.058 201.969421 0.095 201.975952 0.14 201.978928 0.22 201.982224 0.66 201.984665 0.475 201.989166 0.254 201.993408 100.0 202.002197 0.535 202.004501 0.64 202.007675 0.23 202.010956 0.112 202.014023 0.104 202.021103 0.061 202.028687 0.206 202.037781 0.272 243.981812 0.347 244.013123 0.076 244.017426 0.092 244.021439 0.226 244.02562 0.82 244.028534 0.558 244.040497 94.723999 244.052185 0.401 244.05513 0.481 244.059418 0.194 244.063812 0.137 244.086075 0.233 244.099915 0.341 376.08374 2.68 END IONS BEGIN IONS TITLE=CCMSLIB00010145469 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145469 SCANS=15745 41.038601 0.269 43.017845 1.757 45.033504 1.41 55.017776 4.986 57.033382 6.794 59.049076 0.597 61.00803 0.235 61.028294 1.061 69.033356 2.596 71.012627 1.907 73.028214 2.108 85.028206 2.915 87.043663 0.552 97.028168 1.042 103.038597 0.532 115.038727 3.199 133.049347 3.247 167.024597 10.501 173.527466 0.328 201.949509 0.451 201.993454 66.995003 202.028687 0.4 202.037781 0.528 243.981812 0.675 244.040619 100.0 244.086075 0.452 244.099915 0.662 376.08374 5.21 END IONS BEGIN IONS TITLE=CCMSLIB00010145470 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145470 SCANS=15746 41.038601 0.402 43.017902 2.623 45.033527 2.104 55.017838 7.442 57.033466 10.141 59.049091 0.891 61.028362 1.583 69.033424 3.875 71.01268 2.846 73.028328 3.146 85.028336 4.114 97.028389 1.394 115.038986 0.364 167.024597 15.674 173.527466 0.49 201.949509 0.673 201.993454 100.0 202.028687 0.597 202.037781 0.789 244.040604 20.951 END IONS BEGIN IONS TITLE=CCMSLIB00010145471 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145471 SCANS=15747 43.017696 0.643 45.03339 0.3 55.017597 1.657 57.033257 3.913 59.049046 0.284 61.00803 0.235 61.028145 0.502 69.033195 1.086 71.012367 0.364 73.028069 1.693 85.028091 2.915 87.043663 0.552 97.027962 1.042 103.038589 0.532 115.038651 3.199 133.049286 2.556 201.9935 3.989 243.98172 0.628 244.040543 100.0 244.086075 0.452 244.099915 0.662 376.082123 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010145472 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145472 SCANS=15748 55.017738 0.376 57.033333 1.338 73.028229 0.848 85.028198 1.365 97.028198 0.375 103.038612 0.303 115.038811 2.225 133.049393 3.46 201.99408 0.547 243.981888 0.719 244.04071 100.0 376.083832 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010145473 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145473 SCANS=15749 41.038601 0.402 43.017902 2.623 45.033527 2.104 55.017838 7.442 57.03347 10.141 59.049091 0.891 61.028362 1.583 69.033424 3.875 71.01268 2.846 73.028328 3.146 85.028336 4.114 97.028389 1.394 115.038986 0.364 167.024597 15.674 201.949509 0.673 201.993454 100.0 202.028687 0.597 202.037781 0.789 244.040588 20.951 END IONS BEGIN IONS TITLE=CCMSLIB00010145474 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145474 SCANS=15750 43.017696 0.643 45.03339 0.3 55.017597 1.657 57.033257 3.913 59.049046 0.284 61.00803 0.235 61.028145 0.502 69.033195 1.086 71.012367 0.364 73.028069 1.693 85.028091 2.915 87.043663 0.552 97.027962 1.042 103.038589 0.532 115.038651 3.199 133.049286 2.556 201.9935 3.989 243.98172 0.628 244.040543 100.0 244.086075 0.452 244.099915 0.662 376.082123 0.33 END IONS BEGIN IONS TITLE=CCMSLIB00010145475 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Maribavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 INCHIAUX=KJFBVJALEQWJBS-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145475 SCANS=15751 55.017738 0.376 57.033333 1.338 73.028229 0.848 85.028198 1.365 97.028198 0.375 103.038612 0.303 115.038811 2.225 133.049393 3.46 201.99408 0.547 243.981888 0.719 244.04071 100.0 376.083832 5.551 END IONS BEGIN IONS TITLE=CCMSLIB00010145476 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145476 SCANS=15752 41.038631 2.782 57.069828 100.0 57.072769 1.704 58.960266 4.042 65.038551 12.691 79.021095 0.719 91.041634 0.473 92.02562 0.862 92.049423 16.518999 93.033463 0.415 107.048874 0.946 109.028336 0.604 110.059937 0.454 111.043991 1.272 118.052528 1.137 119.036491 0.779 119.060318 5.252 120.044327 40.935001 120.046455 0.605 121.039543 1.333 128.049545 0.363 129.057327 0.379 129.069855 0.446 132.044281 0.341 133.064697 1.649 137.047073 4.758 147.055328 1.335 149.070953 2.148 149.71373 1.048 149.716309 2.038 150.07869 0.989 154.065094 2.981 154.98497 1.579 155.072952 0.369 156.080811 1.071 156.995377 1.96 165.995865 2.734 166.065262 0.65 167.073029 0.342 173.521393 0.436 173.524445 1.24 173.52861 0.827 174.021561 0.701 177.065979 14.743 182.060165 0.72 183.068008 2.404 184.075806 2.585 194.068558 2.4 206.117569 1.772 210.055191 1.253 211.063034 8.162 212.070847 4.216 228.065659 0.869 257.021912 0.702 276.032776 7.709 360.089966 28.156 375.483459 0.731 389.116394 0.924 417.110474 1.085 435.12146 2.722 435.19101 0.767 END IONS BEGIN IONS TITLE=CCMSLIB00010145477 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145477 SCANS=15753 57.069775 100.0 57.072968 2.312 58.960266 5.485 79.021095 0.976 92.04921 1.88 107.048874 1.283 120.044273 20.868 133.064697 2.238 137.047058 6.456 147.055328 1.812 149.070999 2.915 150.07869 1.342 154.98497 2.142 156.080841 1.453 156.995346 2.66 165.995865 3.709 173.52861 1.122 174.021561 0.951 177.065979 20.006001 184.075821 3.507 194.068558 3.257 206.117569 2.405 210.055237 1.701 211.063126 11.076 212.071014 5.72 228.065598 1.179 257.021912 0.952 276.032745 10.461 360.089966 38.206001 375.483459 0.992 389.116394 1.254 417.110474 1.472 435.12146 3.693 435.19101 1.041 END IONS BEGIN IONS TITLE=CCMSLIB00010145478 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145478 SCANS=15754 57.069824 49.103001 120.044395 7.916 149.070908 5.035 177.065933 52.363998 194.068451 3.349 276.032562 10.675 360.089844 100.0 389.116302 3.283 417.110474 3.853 435.12146 9.666 435.19101 2.724 END IONS BEGIN IONS TITLE=CCMSLIB00010145479 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145479 SCANS=15755 57.069725 100.0 57.07299 2.312 57.074654 1.934 58.960266 5.485 79.020958 0.976 92.04921 1.88 107.048874 1.283 120.044235 20.868 133.064697 2.238 137.047058 6.456 147.055328 1.812 150.07869 1.342 154.98497 2.142 156.080841 1.453 156.995346 2.66 165.995865 3.709 184.075821 3.507 210.055237 1.701 211.063126 11.076 212.071014 5.72 228.065598 1.179 END IONS BEGIN IONS TITLE=CCMSLIB00010145480 PEPMASS=435.122 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=MCE-DRUG NAME=Sivelestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145480 SCANS=15756 57.069839 100.0 57.072918 1.798 79.021233 1.492 120.044334 8.315 149.07106 4.703 173.52861 1.81 174.021561 1.535 177.06604 24.559 194.068604 5.254 206.117569 3.88 257.021912 1.537 276.032806 16.875999 360.090118 51.083 375.483459 1.601 389.116516 1.575 END IONS BEGIN IONS TITLE=CCMSLIB00010145481 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145481 SCANS=15757 41.038651 0.519 44.04953 3.98 53.038582 2.075 55.05426 4.06 56.049511 8.803 57.066784 0.546 57.069897 31.41 58.065144 2.33 62.464912 1.207 62.46907 0.934 65.038589 0.271 66.046402 0.353 67.05423 2.037 68.049454 0.707 69.044708 2.898 69.069809 1.583 73.039604 9.498 79.054184 7.087 80.049477 0.846 81.069839 66.202003 81.074547 0.529 83.060394 0.855 83.085533 1.561 84.044365 20.038 84.080757 3.237 85.039703 0.662 85.101097 1.277 93.070076 0.62 94.065086 6.273 95.049118 0.737 95.072929 4.024 95.078735 0.512 95.085503 16.615999 96.080765 4.373 97.064789 2.612 97.101227 8.509 98.060089 0.569 98.096405 8.219 99.055229 2.664 99.080482 4.18 100.112076 15.521 100.119843 0.56 101.070938 4.106 105.013588 0.267 108.080681 0.692 110.096405 1.08 112.112091 19.572001 113.083633 0.531 114.091385 13.186 114.127777 22.393999 115.054092 0.272 116.087799 0.715 116.107025 100.0 116.126244 0.837 120.036888 0.52 123.08046 1.939 124.112312 0.653 126.091148 0.582 129.013504 0.245 133.044861 0.269 134.052689 0.836 135.047745 1.206 136.075699 1.0 138.010376 0.813 139.123108 1.092 140.049454 0.304 140.107086 55.106998 142.122742 9.12 143.005905 4.057 146.052612 1.136 148.055634 1.011 149.712814 0.567 149.715469 1.537 149.718704 0.582 149.726242 0.458 151.018555 0.707 153.013443 0.25 153.102631 0.858 154.086166 0.793 155.005692 0.986 155.117874 1.057 156.985001 0.7 157.021362 0.512 157.133606 5.611 160.06839 0.327 161.063629 0.452 162.010544 0.323 162.071243 1.602 163.079163 0.692 164.026169 3.25 166.005539 64.307999 166.039658 0.945 167.006027 0.288 167.117554 0.71 168.037155 0.433 169.021576 0.654 170.017059 0.826 171.024704 10.588 171.113098 4.918 172.032684 1.038 173.517426 0.767 173.52124 1.159 173.523605 1.239 173.526581 0.623 173.528824 1.109 174.046402 0.619 175.042038 0.331 179.029266 0.59 181.021347 0.992 181.04483 0.533 181.133835 1.278 182.017075 4.589 182.117798 0.495 183.00087 5.509 183.113052 0.688 184.032425 1.308 185.038818 0.535 186.084122 0.459 190.005402 0.443 192.021271 8.464 192.03688 0.246 192.057755 0.792 193.064789 0.414 194.03627 0.583 194.052643 0.745 195.047882 0.327 196.032547 6.66 197.040375 7.835 197.128647 1.477 198.048172 30.663 198.185501 47.273998 199.041687 0.513 199.144455 6.931 200.027451 13.424 201.057388 1.267 202.065277 0.53 203.029282 1.5 203.037262 2.489 204.037079 1.086 204.045135 1.38 205.044907 3.964 206.040161 0.925 207.06041 0.255 210.011917 5.164 221.063797 0.988 222.048416 0.542 222.071564 5.953 223.055954 0.302 230.02951 1.169 230.040192 0.409 231.048096 0.248 232.055923 8.096 236.027847 0.666 236.064087 1.236 237.03421 0.484 237.196686 4.134 238.079544 77.046997 238.18071 6.203 248.084442 2.25 250.066467 6.051 252.095306 0.634 253.079346 0.648 253.103287 39.667 253.191162 2.901 254.110992 28.514999 255.118652 1.278 255.174881 0.5 255.207153 20.407 255.237793 0.492 256.032532 1.978 257.040466 1.968 259.099609 0.522 264.998047 0.273 266.016846 0.593 267.024933 1.784 268.032654 1.029 272.003448 0.308 273.036255 0.629 274.982727 0.497 284.027405 2.583 285.0354 21.926001 292.009491 5.093 292.090302 0.725 294.026184 0.657 295.054718 0.515 298.101044 5.184 301.993805 2.329 303.001434 2.369 305.017181 0.637 306.025146 0.641 308.004181 3.491 318.025116 0.531 319.020447 0.774 319.916138 0.781 320.004364 95.088997 320.092316 0.76 331.020844 1.821 337.03125 3.082 345.035767 3.646 346.02005 0.841 347.05191 3.377 349.03064 0.942 363.04657 10.925 372.022552 0.514 373.029999 0.992 401.098969 2.052 403.114929 1.975 419.109406 16.636999 429.095367 1.096 488.129547 1.104 544.193176 2.46 562.096924 0.511 562.203552 56.157001 END IONS BEGIN IONS TITLE=CCMSLIB00010145482 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145482 SCANS=15758 44.049538 2.422 53.038567 1.521 55.054272 4.06 56.049511 8.803 57.066784 0.546 57.069901 31.41 58.065144 2.33 62.464912 1.207 62.46907 0.934 67.05423 2.037 68.049454 0.707 69.044708 2.898 69.069809 1.583 73.039604 9.498 79.054199 7.087 81.069847 66.202003 81.074547 0.529 83.060394 0.855 83.085533 1.561 84.044373 20.038 84.080757 3.237 85.039703 0.662 85.101097 1.277 93.070076 0.62 94.065086 2.686 95.049133 0.737 95.072975 1.435 95.078735 0.512 95.085503 16.615999 96.080765 4.373 97.064789 2.612 97.101227 8.509 98.060089 0.569 98.096428 8.219 99.055229 2.664 99.080482 4.18 100.112083 15.521 100.119843 0.56 101.070946 4.106 108.080681 0.692 110.096405 1.08 112.112091 19.572001 113.083633 0.531 114.091385 13.186 114.127777 22.393999 116.087799 0.715 116.107033 100.0 116.126244 0.837 123.08046 1.939 124.112312 0.653 126.091148 0.582 135.047745 1.206 136.075699 1.0 138.010361 0.813 139.123108 1.092 140.107101 55.106998 142.122757 9.12 143.006149 2.587 146.052841 0.781 148.05574 0.992 151.018692 0.707 153.102631 0.858 154.086166 0.793 155.005569 0.986 155.117889 1.057 157.021362 0.512 157.133606 5.611 162.071228 1.602 163.079163 0.692 164.026169 3.25 166.005539 64.307999 166.039658 0.945 167.117554 0.71 170.017059 0.826 171.024734 10.588 171.113098 4.918 172.032684 1.038 173.517426 0.767 173.520432 1.159 173.52388 1.174 173.528824 1.109 181.021301 0.992 181.133835 1.278 182.017075 4.589 182.117798 0.495 183.00087 5.509 183.113052 0.688 184.032425 1.308 192.021271 8.464 192.057755 0.792 194.03627 0.583 196.032562 6.66 197.040375 7.835 197.128647 1.477 198.048172 30.663 198.185562 47.273998 199.144455 6.931 200.027451 13.424 203.037277 2.489 204.045135 1.38 210.011917 5.164 236.027847 0.666 236.064224 0.645 237.196686 4.134 238.079529 77.046997 238.18071 6.203 248.084442 2.25 250.066666 2.61 252.095306 0.634 253.079346 0.648 253.103302 39.667 253.191162 2.901 254.111008 28.514999 255.118652 1.278 255.174881 0.5 255.207153 20.407 255.237793 0.492 256.032562 1.489 257.040619 1.968 259.099609 0.522 267.025665 0.66 273.036255 0.629 284.027313 2.583 285.035431 21.926001 292.009521 5.093 292.090302 0.725 294.026184 0.657 295.054718 0.515 298.101044 5.184 301.994415 1.256 303.001404 2.369 305.017181 0.637 306.025146 0.641 308.004181 3.491 318.025116 0.531 319.020447 0.774 319.916138 0.781 320.004395 95.088997 320.092316 0.76 331.020844 1.821 337.03125 3.082 345.035767 3.646 346.02005 0.841 347.05191 3.377 349.03064 0.942 363.04657 10.925 372.022552 0.514 373.029999 0.992 401.098969 2.052 403.114929 1.975 419.109406 16.636999 429.095367 1.096 488.129547 1.104 544.193176 2.46 562.096924 0.511 562.203552 56.157001 END IONS BEGIN IONS TITLE=CCMSLIB00010145483 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145483 SCANS=15759 44.049538 2.572 53.038567 1.615 55.054253 4.311 56.049503 9.346 57.069889 33.346001 58.065128 2.474 67.054214 2.163 68.049454 0.751 69.04467 3.077 69.069794 1.68 73.039589 10.083 79.054192 7.524 81.069817 70.281998 81.074547 0.561 83.060394 0.908 83.085487 1.657 84.044357 21.273001 84.080742 3.437 85.039703 0.703 85.101082 1.355 93.070076 0.658 94.065086 2.851 95.049133 0.782 95.072975 1.524 95.078735 0.543 95.085464 17.639999 96.080719 4.642 97.064774 2.773 97.101173 3.082 98.060089 0.604 98.096382 8.638 99.055229 2.828 99.080383 2.264 100.112015 13.232 101.070885 4.36 108.080681 0.734 110.096405 1.146 112.11203 12.39 113.083633 0.564 114.091331 9.045 114.127686 15.668 116.106964 28.898001 123.080368 2.059 124.112312 0.693 135.047745 1.281 136.075668 1.061 138.010361 0.863 139.122955 1.159 140.106964 27.642 142.12265 6.417 143.006012 2.746 146.052841 0.829 148.05574 1.053 151.018692 0.751 154.086136 0.602 155.005569 1.047 155.117767 1.017 157.021362 0.543 157.133362 2.031 162.071228 1.701 163.079163 0.735 164.026154 3.45 166.005432 68.271004 166.039658 1.004 170.017059 0.876 171.024643 11.241 171.113068 1.097 172.032791 1.101 173.517426 0.814 173.51944 1.054 181.021301 1.053 181.13356 1.173 182.016998 4.872 183.00087 5.848 184.032425 1.388 192.021133 8.985 192.057892 0.648 194.036438 0.619 196.032471 7.07 197.040253 8.318 197.128433 1.568 198.048111 32.553001 198.185303 13.697 199.143951 1.342 200.027374 14.251 203.037262 2.642 204.044861 1.465 210.011551 3.911 236.027847 0.707 236.064224 0.685 237.196121 1.096 238.079422 81.794998 238.180725 0.726 250.066666 2.771 253.103027 13.338 253.190735 0.56 254.110687 13.894 255.118637 0.655 255.207352 0.519 256.032562 1.581 257.040619 2.089 259.099609 0.554 267.025665 0.701 273.036255 0.668 284.027313 2.743 285.03537 23.277 292.009369 5.407 294.026306 0.698 295.054718 0.547 298.100189 1.871 301.994415 1.333 303.001404 2.515 305.017181 0.677 306.025269 0.627 308.003662 3.707 318.025116 0.564 319.019836 0.822 320.003937 100.0 320.09198 0.807 331.019867 1.934 345.035248 3.871 346.019775 0.753 347.051666 1.719 349.030762 0.656 363.045715 1.606 372.022552 0.546 373.029236 0.575 401.098236 0.77 419.106873 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010145484 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145484 SCANS=15760 62.464912 2.149 62.46907 1.662 112.111572 0.875 114.127663 0.964 116.106842 21.615 140.106857 1.854 173.521286 2.064 173.529755 1.974 198.185516 4.673 238.179962 1.025 255.174881 0.891 255.20697 36.338001 255.237793 0.877 419.109467 9.167 544.193604 4.38 562.096924 0.909 562.203552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145485 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145485 SCANS=15761 44.049541 1.021 55.054306 2.391 56.04953 3.757 57.066784 0.546 57.069939 10.526 58.065163 1.907 67.054276 0.513 69.044792 1.512 69.069824 1.218 73.039635 6.803 79.054237 2.17 81.069893 40.231998 83.085587 1.251 84.044411 9.631 84.080772 2.396 85.101128 0.752 95.085579 8.771 96.080856 1.959 97.064819 1.109 97.101242 8.509 98.096474 8.219 99.055237 0.812 99.080536 4.18 100.112144 15.521 100.119843 0.56 101.071014 3.61 112.112137 19.572001 114.091415 13.186 114.127838 22.393999 116.087799 0.715 116.107079 100.0 116.126244 0.837 123.080559 1.776 126.091148 0.582 136.075745 0.611 139.123306 0.882 140.107162 55.106998 142.122818 9.12 143.006836 0.489 153.102631 0.858 154.086182 0.793 155.118011 1.057 157.133682 5.611 164.02623 0.608 166.005768 32.493 167.117554 0.71 171.024872 6.205 171.113098 4.918 172.032532 0.731 173.52388 1.174 173.527817 1.021 181.134064 1.278 182.017197 2.643 182.117798 0.495 183.113052 0.688 192.0215 4.924 192.057648 0.792 194.036102 0.546 196.032822 2.486 197.040619 3.683 197.12886 1.469 198.048401 9.173 198.185638 47.273998 199.144547 6.931 200.027756 3.091 203.037292 1.32 204.045898 0.511 210.012177 5.164 237.196823 4.134 238.079895 22.5 238.180771 6.203 248.084442 2.25 252.095306 0.634 253.079346 0.648 253.103394 39.667 253.191238 2.901 254.11116 28.514999 255.118668 1.278 255.207428 13.501 285.036377 1.625 292.009888 2.184 292.090302 0.725 294.026062 0.511 298.101349 5.184 306.025055 0.641 308.004822 2.924 319.021179 0.665 319.916138 0.781 320.004822 95.088997 320.092712 0.617 331.022797 0.9 337.03125 3.082 345.03653 2.392 346.020294 0.841 347.052032 3.377 349.030548 0.942 363.046692 10.925 373.030396 0.992 401.099243 2.052 403.114929 1.975 419.109497 16.636999 429.095367 1.096 488.129547 1.104 544.192444 1.504 END IONS BEGIN IONS TITLE=CCMSLIB00010145486 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145486 SCANS=15762 44.049538 2.572 53.038567 1.615 55.054253 4.311 56.049503 9.346 57.069889 33.346001 58.065128 2.474 67.054214 2.163 68.049454 0.751 69.04467 3.077 69.069794 1.68 73.039589 10.083 79.054192 7.524 81.069817 70.281998 81.074547 0.561 83.060394 0.908 83.085487 1.657 84.044357 21.273001 84.080742 3.437 85.039703 0.703 85.101082 1.355 93.070076 0.658 94.065086 2.851 95.049133 0.782 95.072975 1.524 95.078735 0.543 95.085464 17.639999 96.080719 4.642 97.064774 2.773 97.101173 3.082 98.060089 0.604 98.096382 8.638 99.055229 2.828 99.080383 2.264 100.112015 13.232 101.070885 4.36 108.080681 0.734 110.096405 1.146 112.11203 12.39 113.083633 0.564 114.091331 9.045 114.127686 15.668 116.106964 28.898001 123.080368 2.059 124.112312 0.693 135.047745 1.281 136.075668 1.061 138.010361 0.863 139.122955 1.159 140.106964 27.642 142.12265 6.417 143.006012 2.746 146.052841 0.829 148.05574 1.053 151.018692 0.751 154.086136 0.602 155.005569 1.047 155.117767 1.017 157.021362 0.543 157.133362 2.031 162.071228 1.701 163.079163 0.735 164.026154 3.45 166.005432 68.271004 166.039658 1.004 170.017059 0.876 171.024643 11.241 171.113068 1.097 172.032791 1.101 173.51944 1.054 181.021301 1.053 181.13356 1.173 182.016998 4.872 183.00087 5.848 184.032425 1.388 192.021133 8.985 192.057892 0.648 194.036438 0.619 196.032471 7.07 197.040253 8.318 197.128433 1.568 198.048111 32.553001 198.185303 13.697 199.143951 1.342 200.027374 14.251 203.037262 2.642 204.044861 1.465 210.011551 3.911 236.027847 0.707 236.064224 0.685 237.196121 1.096 238.079422 81.794998 238.180725 0.726 250.066666 2.771 253.103027 13.338 253.190735 0.56 254.110687 13.894 255.118637 0.655 255.207352 0.519 256.032562 1.581 257.040619 2.089 259.099609 0.554 267.025665 0.701 273.036255 0.668 284.027313 2.743 285.03537 23.277 292.009369 5.407 294.026306 0.698 295.054718 0.547 298.100189 1.871 301.994415 1.333 303.001404 2.515 305.017181 0.677 306.025269 0.627 308.003662 3.707 318.025116 0.564 319.019836 0.822 320.003937 100.0 320.09198 0.807 331.019867 1.934 345.035248 3.871 346.019775 0.753 347.051666 1.719 349.030762 0.656 363.045715 1.606 372.022552 0.546 373.029236 0.575 401.098236 0.77 419.106873 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010145487 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145487 SCANS=15763 62.464912 2.149 62.46907 1.662 112.111572 0.875 114.127663 0.964 116.106842 21.615 140.106857 1.854 173.521286 2.064 198.185516 4.673 238.179962 1.025 255.174881 0.891 255.20697 36.338001 255.237793 0.877 419.109467 9.167 544.193604 4.38 562.096924 0.909 562.203552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145488 PEPMASS=562.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MI-773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1 INCHIAUX=IDKAKZRYYDCJDU-YJRDPZTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145488 SCANS=15764 44.049541 1.021 55.054306 2.391 56.04953 3.757 57.066784 0.546 57.069939 10.526 58.065163 1.907 67.054276 0.513 69.044792 1.512 69.069824 1.218 73.039635 6.803 79.054237 2.17 81.069893 40.231998 83.085587 1.251 84.044411 9.631 84.080772 2.396 85.101128 0.752 95.085579 8.771 96.080856 1.959 97.064819 1.109 97.101242 8.509 98.096474 8.219 99.055237 0.812 99.080536 4.18 100.112144 15.521 100.119843 0.56 101.071014 3.61 112.112137 19.572001 114.091415 13.186 114.127838 22.393999 116.087799 0.715 116.107079 100.0 116.126244 0.837 123.080559 1.776 126.091148 0.582 136.075745 0.611 139.123306 0.882 140.107162 55.106998 142.122818 9.12 143.006836 0.489 153.102631 0.858 154.086182 0.793 155.118011 1.057 157.133682 5.611 164.02623 0.608 166.005768 32.493 167.117554 0.71 171.024872 6.205 171.113098 4.918 172.032532 0.731 173.52388 1.174 181.134064 1.278 182.017197 2.643 182.117798 0.495 183.113052 0.688 192.0215 4.924 192.057648 0.792 194.036102 0.546 196.032822 2.486 197.040619 3.683 197.12886 1.469 198.048401 9.173 198.185638 47.273998 199.144547 6.931 200.027756 3.091 203.037292 1.32 204.045898 0.511 210.012177 5.164 237.196823 4.134 238.079895 22.5 238.180771 6.203 248.084442 2.25 252.095306 0.634 253.079346 0.648 253.103394 39.667 253.191238 2.901 254.11116 28.514999 255.118668 1.278 255.207428 13.501 285.036377 1.625 292.009888 2.184 292.090302 0.725 294.026062 0.511 298.101349 5.184 306.025055 0.641 308.004822 2.924 319.021179 0.665 319.916138 0.781 320.004822 95.088997 320.092712 0.617 331.022797 0.9 337.03125 3.082 345.03653 2.392 346.020294 0.841 347.052032 3.377 349.030548 0.942 363.046692 10.925 373.030396 0.992 401.099243 2.052 403.114929 1.975 419.109497 16.636999 429.095367 1.096 488.129547 1.104 544.192444 1.504 END IONS BEGIN IONS TITLE=CCMSLIB00010145489 PEPMASS=147.113 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=MCE-DRUG NAME=Mildronate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)NCCC(=O)[O-] INCHI=InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 INCHIAUX=PVBQYTCFVWZSJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145489 SCANS=15765 42.03381 1.384 43.041592 0.333 44.049393 0.232 44.979275 0.361 45.987118 0.323 46.994919 1.358 56.049381 0.468 57.934685 0.279 58.061207 0.564 58.064976 100.0 58.069118 2.277 58.073761 0.569 58.932587 0.703 59.060261 1.037 59.069084 0.228 59.072815 50.167 59.078194 1.03 59.930183 0.642 60.080589 0.233 61.010506 0.692 62.018349 2.44 62.989761 0.506 64.01416 0.221 73.955956 0.17 74.927322 0.174 75.93528 0.724 77.951004 0.082 78.013206 0.462 79.021042 0.962 91.912437 0.287 93.945869 0.111 104.920372 0.108 109.923019 0.122 119.90731 0.295 125.490601 0.994 125.9907 0.166 132.089249 0.319 137.918091 0.489 139.923309 0.088 147.112885 36.970001 147.140228 0.289 149.714233 0.121 149.716217 0.254 149.721176 0.207 152.941589 0.577 153.949036 0.202 155.954788 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010145490 PEPMASS=147.113 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=MCE-DRUG NAME=Mildronate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)NCCC(=O)[O-] INCHI=InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 INCHIAUX=PVBQYTCFVWZSJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145490 SCANS=15766 42.03381 1.384 43.041592 0.333 44.049393 0.232 44.979275 0.361 45.987118 0.323 46.994919 1.358 56.049381 0.468 57.934647 0.279 58.061207 0.564 58.064976 100.0 58.069118 2.277 58.073761 0.569 58.932507 0.703 59.060215 1.037 59.069084 0.228 59.072815 50.167 59.078194 1.03 59.930073 0.45 60.080589 0.233 61.010506 0.692 62.018349 2.44 62.989761 0.506 64.01416 0.221 73.955956 0.17 74.927322 0.174 75.935158 0.563 78.013206 0.462 79.021042 0.962 91.912407 0.185 119.907303 0.22 125.490601 0.994 125.9907 0.166 132.089294 0.319 137.918091 0.489 147.112885 36.970001 147.140228 0.289 149.715652 0.212 149.721176 0.207 152.941589 0.577 153.949036 0.202 155.954865 0.393 END IONS BEGIN IONS TITLE=CCMSLIB00010145491 PEPMASS=147.113 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=MCE-DRUG NAME=Mildronate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)NCCC(=O)[O-] INCHI=InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 INCHIAUX=PVBQYTCFVWZSJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145491 SCANS=15767 42.033859 0.473 45.987129 0.316 46.994926 0.919 58.061195 0.555 58.06498 100.0 58.068428 2.444 58.070126 2.032 58.071732 1.046 58.073689 0.403 59.060337 0.21 59.069084 0.303 59.072807 66.593002 59.076408 1.126 59.078205 1.367 59.079754 0.675 60.080589 0.294 61.010532 0.919 62.018349 3.233 62.989799 0.587 64.01416 0.294 78.013191 0.435 79.020958 0.462 119.907242 0.292 132.089172 0.423 137.918121 0.649 147.112854 9.625 149.721176 0.274 152.941574 0.766 155.954758 0.463 END IONS BEGIN IONS TITLE=CCMSLIB00010145492 PEPMASS=147.113 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=MCE-DRUG NAME=Mildronate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)NCCC(=O)[O-] INCHI=InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 INCHIAUX=PVBQYTCFVWZSJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145492 SCANS=15768 42.033787 1.384 43.041592 0.333 44.049393 0.232 44.979275 0.361 45.98711 0.323 46.994911 1.358 56.049381 0.468 57.934647 0.279 58.061214 0.564 58.064949 100.0 58.068428 2.164 58.070126 2.277 58.071716 0.84 58.073822 0.569 58.932507 0.703 59.060196 1.037 59.072788 18.608999 59.076347 0.299 59.07814 0.379 59.930073 0.45 61.010437 0.554 62.018299 1.048 62.989723 0.506 73.955956 0.17 74.927322 0.174 75.935158 0.563 91.912407 0.185 119.907379 0.178 137.917984 0.161 149.715652 0.212 END IONS BEGIN IONS TITLE=CCMSLIB00010145493 PEPMASS=147.113 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=MCE-DRUG NAME=Mildronate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)NCCC(=O)[O-] INCHI=InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 INCHIAUX=PVBQYTCFVWZSJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145493 SCANS=15769 42.033878 0.307 46.994938 0.343 58.061211 0.486 58.06501 100.0 58.068382 2.236 58.070156 1.829 58.071751 1.145 58.073715 0.391 59.072842 46.529999 59.076496 0.616 59.078213 0.811 59.079823 0.531 60.080589 0.372 61.010548 0.692 62.018368 3.889 62.98978 0.331 78.013222 0.736 79.021072 1.534 125.490601 1.585 125.9907 0.265 132.089462 0.396 137.918091 0.442 147.1129 58.925999 147.140228 0.46 152.941605 0.902 153.949036 0.322 155.954956 0.626 END IONS BEGIN IONS TITLE=CCMSLIB00010145494 PEPMASS=174.112 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=MCE-DRUG NAME=N-Acetyl-DL-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=WXNXCEHXYPACJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145494 SCANS=15770 41.038528 0.744 43.017757 3.555 43.054123 0.922 44.049397 5.365 60.044304 0.519 86.096191 100.0 86.101761 1.386 86.105705 1.436 86.10833 0.935 91.053955 0.526 123.00824 0.411 128.106903 17.591 132.080704 0.582 132.101807 26.863001 144.080582 0.588 174.128021 3.558 END IONS BEGIN IONS TITLE=CCMSLIB00010145495 PEPMASS=174.112 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=MCE-DRUG NAME=N-Acetyl-DL-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=WXNXCEHXYPACJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145495 SCANS=15771 41.038528 12.118 43.017742 57.860001 43.054123 15.01 44.049385 87.32 86.096161 100.0 91.053955 8.556 144.080582 9.569 END IONS BEGIN IONS TITLE=CCMSLIB00010145496 PEPMASS=174.112 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=MCE-DRUG NAME=N-Acetyl-DL-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=WXNXCEHXYPACJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145496 SCANS=15772 43.017799 1.15 44.049557 0.452 60.044304 0.519 86.096191 100.0 86.101761 1.386 86.105705 1.436 86.10833 0.935 123.00824 0.411 128.106903 17.591 132.080704 0.582 132.101807 26.863001 174.128021 3.558 END IONS BEGIN IONS TITLE=CCMSLIB00010145497 PEPMASS=174.112 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=MCE-DRUG NAME=N-Acetyl-DL-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=WXNXCEHXYPACJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145497 SCANS=15773 43.017799 1.15 44.049557 0.452 60.044304 0.519 86.096191 100.0 86.101761 1.386 86.105705 1.436 86.10833 0.935 128.106888 17.591 132.101807 26.863001 174.12793 2.177 END IONS BEGIN IONS TITLE=CCMSLIB00010145498 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145498 SCANS=15774 41.038631 0.852 43.017887 2.698 44.049385 0.382 44.97942 22.381001 45.033562 0.326 46.065144 33.765999 46.06741 0.859 50.015144 0.685 51.022964 3.297 53.038624 1.446 54.010056 0.132 55.017906 0.787 56.964756 0.197 57.987186 0.516 58.995026 0.267 59.990227 0.139 62.015102 0.557 63.022915 3.765 63.985168 0.498 65.038559 33.889 66.046387 0.314 68.979317 5.145 70.994987 1.974 75.022896 0.251 76.030716 0.517 77.038582 3.302 78.046394 0.388 79.054222 12.626 81.987175 0.204 82.994965 0.864 84.002792 5.876 85.010551 0.38 89.038544 8.95 90.046371 8.347 91.049835 0.126 91.054199 92.970001 91.057007 1.167 91.059196 0.606 92.061989 0.19 92.979263 0.336 94.994987 8.026 95.049141 11.967 97.010666 1.335 102.046402 5.476 103.054192 0.24 105.044724 1.996 106.99511 0.153 108.0028 2.467 109.010689 0.823 110.005836 1.038 110.989899 0.154 111.013641 0.268 113.005577 0.143 114.967323 0.336 115.975006 0.62 116.982437 0.336 118.041313 0.187 118.065163 0.159 119.049255 0.474 121.010796 0.975 122.018494 0.185 123.026329 23.011 123.028389 0.231 125.04203 0.355 126.967064 4.74 127.974869 2.548 133.010651 0.907 134.012344 0.342 134.018478 48.564999 134.02095 0.638 134.024139 0.346 135.020157 0.404 135.026321 100.0 135.028961 0.255 135.032364 0.852 135.035843 0.292 135.043976 0.395 136.021576 0.195 136.03418 13.285 138.967133 2.445 138.984833 0.234 139.021118 0.446 139.975128 0.476 143.993561 0.159 144.9776 0.264 149.708191 0.204 149.712036 0.324 149.714264 0.489 149.716949 0.57 149.720139 0.253 150.013657 0.156 150.037262 0.379 151.014008 0.32 151.021271 57.834 151.025024 0.149 151.028458 0.487 151.031769 0.457 151.045105 0.21 152.052887 0.874 152.983017 1.142 153.036926 1.11 153.990723 0.864 154.962006 4.011 154.985748 5.466 155.969833 10.671 163.032425 0.17 172.972672 0.241 173.517715 0.331 173.522964 0.452 173.525864 0.466 173.530502 0.29 176.06218 0.153 189.018494 0.127 198.945312 0.434 198.988373 71.192001 199.031799 0.494 202.929337 1.732 203.073318 0.212 204.081238 0.753 215.007294 8.225 216.015091 17.681999 218.948074 13.068 235.95079 15.913 255.55484 0.542 262.08667 0.317 263.094727 0.294 279.97757 3.748 325.035095 9.145 END IONS BEGIN IONS TITLE=CCMSLIB00010145499 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145499 SCANS=15775 43.017887 3.79 44.049385 0.537 44.979431 3.187 45.033562 0.457 46.065144 47.43 46.06741 1.206 55.017906 1.105 63.98521 0.604 70.995018 0.508 77.038727 0.652 79.054199 1.734 84.002953 0.834 91.054253 43.081001 91.059196 0.851 94.995056 0.78 95.049225 0.712 97.010674 0.656 102.046509 2.296 109.010864 0.499 114.967323 0.472 115.975006 0.872 116.982376 0.472 119.049423 0.468 121.01104 1.369 123.026405 12.731 125.042183 0.498 126.967293 2.782 127.97493 1.54 134.018677 17.334999 135.026413 95.297997 135.035751 0.41 136.03421 18.660999 138.967361 1.417 139.021118 0.627 139.975128 0.668 150.03743 0.532 151.021301 38.409 151.031769 0.643 152.052856 0.988 152.983109 1.604 153.036957 1.437 153.990723 1.213 154.962219 4.346 154.98584 2.427 155.970001 10.137 173.517715 0.465 173.5224 0.635 173.52655 0.655 173.530502 0.408 198.945312 0.61 198.988373 100.0 199.031799 0.694 202.929443 2.432 204.081543 0.502 215.007431 11.554 216.015121 24.837 218.948349 13.801 235.950928 22.351999 255.55484 0.762 262.08667 0.445 263.094727 0.413 279.97757 5.265 325.035095 12.846 END IONS BEGIN IONS TITLE=CCMSLIB00010145500 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145500 SCANS=15776 43.017944 3.977 44.979458 3.344 45.033562 0.48 46.06522 25.347 55.017906 1.16 63.98521 0.633 70.995018 0.533 77.038727 0.684 79.05426 1.82 84.002953 0.875 91.05426 45.207001 91.059196 0.893 94.995056 0.818 95.049339 0.747 97.010674 0.688 102.046509 2.41 109.010864 0.524 114.967323 0.495 115.975006 0.915 116.982376 0.496 119.049423 0.491 121.01104 1.437 123.026421 13.359 125.042183 0.523 126.967293 2.92 127.97493 1.616 134.018661 18.190001 135.026489 100.0 136.034332 19.582001 138.967361 1.486 139.975128 0.701 150.03743 0.558 151.021423 40.304001 152.052765 0.83 152.983017 1.683 153.037216 0.999 153.990799 1.273 154.962296 4.56 154.98584 2.546 155.970062 10.638 173.52655 0.687 198.988388 1.914 202.92955 2.553 204.081543 0.526 215.007599 2.077 218.948364 14.482 235.951004 1.924 END IONS BEGIN IONS TITLE=CCMSLIB00010145501 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145501 SCANS=15777 43.017761 1.992 44.049385 0.537 44.979271 0.502 46.065033 47.43 46.06741 1.206 79.054047 0.727 91.054161 1.849 95.04908 0.591 123.02607 0.558 134.01886 0.555 135.026199 32.569 135.035751 0.41 136.034012 12.767 139.021118 0.627 151.021133 33.936001 151.031769 0.643 152.052933 0.988 152.983475 0.418 153.036789 1.437 153.990555 0.587 154.961945 1.32 155.969666 1.737 173.5224 0.635 173.530502 0.408 198.945312 0.61 198.988342 100.0 199.031799 0.694 202.929489 1.558 215.007401 11.554 216.015121 18.777 218.948166 1.342 235.950943 22.351999 262.08667 0.445 263.094727 0.413 279.978027 1.426 325.036041 1.358 END IONS BEGIN IONS TITLE=CCMSLIB00010145502 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145502 SCANS=15778 43.017963 1.06 46.065228 71.448997 135.02655 8.214 136.034332 4.716 151.021362 8.683 173.517715 0.782 198.988434 100.0 202.929153 1.829 215.007431 4.577 216.015121 41.803001 235.950897 15.208 255.55484 1.282 279.977448 8.862 325.034973 21.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010145503 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145503 SCANS=15779 43.017944 3.977 44.979458 3.344 45.033562 0.48 46.06522 25.347 55.017906 1.16 63.98521 0.633 70.995018 0.533 77.038727 0.684 79.05426 1.82 84.002953 0.875 91.054268 45.207001 91.059196 0.893 94.995056 0.818 95.049339 0.747 97.010674 0.688 102.046509 2.41 109.010864 0.524 114.967323 0.495 115.975006 0.915 116.982376 0.496 119.049423 0.491 121.01104 1.437 123.026421 13.359 125.042183 0.523 126.967293 2.92 127.97493 1.616 134.018677 18.190001 135.026489 100.0 136.034348 19.582001 138.967361 1.486 139.975128 0.701 150.03743 0.558 151.021439 40.304001 152.052765 0.83 152.983017 1.683 153.037216 0.999 153.990799 1.273 154.962296 4.56 154.98584 2.546 155.970062 10.638 173.525787 0.561 198.988388 1.914 202.92955 2.553 204.081543 0.526 215.007599 2.077 218.94838 14.482 235.951004 1.924 END IONS BEGIN IONS TITLE=CCMSLIB00010145504 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145504 SCANS=15780 43.017761 1.992 44.049385 0.537 44.979271 0.502 46.065033 47.43 46.06741 1.206 46.068703 1.041 79.054047 0.727 91.054161 1.849 95.04908 0.591 123.02607 0.558 134.01886 0.555 135.026199 32.569 135.035751 0.41 136.034012 12.767 139.021118 0.627 151.021133 33.936001 151.031769 0.643 152.052933 0.988 152.983475 0.418 153.036789 1.437 153.990555 0.587 154.961945 1.32 155.969666 1.737 173.5224 0.635 198.945312 0.61 198.988342 100.0 199.031799 0.694 202.929489 1.558 215.007401 11.554 216.015106 18.777 218.948166 1.342 235.950943 22.351999 262.08667 0.445 263.094727 0.413 279.978027 1.426 325.036041 1.358 END IONS BEGIN IONS TITLE=CCMSLIB00010145505 PEPMASS=325.034 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=MCE-DRUG NAME=dorzolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 INCHIAUX=IAVUPMFITXYVAF-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145505 SCANS=15781 43.017963 1.06 46.065231 71.448997 46.067059 1.475 135.02655 8.214 136.034332 4.716 151.021362 8.683 198.988434 100.0 202.929153 1.829 215.007431 4.577 216.015121 41.803001 235.950897 15.208 255.55484 1.282 279.977448 8.862 325.034912 21.620001 END IONS BEGIN IONS TITLE=CCMSLIB00010145506 PEPMASS=401.196 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=MCE-DRUG NAME=Prednisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=MOVRKLZUVNCBIP-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145506 SCANS=15782 43.017754 99.884003 55.017845 5.157 55.054127 7.837 61.028111 13.764 65.038567 6.096 67.053993 9.814 69.033218 5.811 69.069672 6.4 71.049042 5.34 74.015068 3.885 76.030731 2.818 78.046387 4.529 79.054092 15.669 81.069626 12.899 87.022858 5.116 91.054115 21.011 93.069656 23.391001 95.049011 10.045 95.085312 11.206 98.015144 4.753 99.022835 3.175 101.022888 24.283001 102.046364 4.501 103.054176 4.973 104.061989 3.424 105.069748 19.844 107.049072 6.5 107.085342 21.476 109.064636 11.499 111.022842 4.219 111.080093 5.391 115.054146 8.398 117.069824 9.636 119.085457 19.450001 121.06469 44.279999 122.015015 2.283 126.046394 8.842 128.062012 4.368 129.069946 2.483 131.049118 9.939 131.085617 12.536 132.056946 16.517 135.080215 24.952 137.095581 9.996 139.05423 4.417 141.069794 6.165 143.085785 5.434 145.064651 16.289 147.080307 100.0 149.707764 2.327 149.71022 2.382 149.712753 7.984 149.715652 13.21 149.71843 12.928 149.721542 3.373 150.046371 20.473 152.061996 57.528 153.069702 3.99 153.09079 5.5 155.086334 5.408 158.072647 13.009 159.080353 48.542999 161.095963 13.853 163.075089 12.658 171.080368 71.614998 173.0961 39.683998 173.517456 5.463 173.521454 2.447 173.524307 8.597 173.52655 3.754 173.528854 7.252 173.534653 4.855 179.085693 12.544 183.080933 13.34 185.096558 17.874001 187.075287 10.465 193.101471 5.609 195.080795 11.776 196.088272 7.321 197.0961 18.886999 199.111893 9.034 207.08046 5.418 208.088638 9.899 209.096283 15.011 210.104416 11.735 211.112106 15.905 212.120377 7.446 213.127274 11.048 219.116592 5.213 221.096466 13.957 222.104355 28.596001 223.112442 9.708 224.120438 5.293 225.127579 10.463 227.1436 8.678 233.096954 6.69 234.10408 6.832 235.111877 9.749 237.127533 48.428001 239.106598 10.496 239.143097 12.196 247.111862 9.029 248.119934 10.618 249.127792 8.571 251.143677 4.886 253.122284 11.725 253.15892 14.844 255.137985 11.459 261.127167 18.538 262.135376 8.629 263.142731 21.086 265.158691 26.094 267.138245 21.722 267.173981 13.833 277.158966 50.333 281.153473 7.081 287.143463 17.900999 295.169525 96.267998 305.153839 44.825001 313.180115 64.369003 323.164337 39.682999 341.174896 43.666 355.190674 16.546 359.185455 5.677 365.175537 7.106 383.186005 19.07 401.196808 16.087999 END IONS BEGIN IONS TITLE=CCMSLIB00010145507 PEPMASS=401.196 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=MCE-DRUG NAME=Prednisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=MOVRKLZUVNCBIP-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145507 SCANS=15783 43.017735 100.0 55.017845 5.163 55.054127 7.847 61.028111 13.779 67.053993 9.825 69.033218 5.817 69.069672 6.408 71.049019 5.346 79.054031 15.687 81.069626 12.914 91.053963 21.035 93.069611 23.417999 95.048866 10.057 95.085312 11.219 101.022888 24.311001 105.069725 19.867001 107.085312 21.500999 109.064636 11.512 111.080093 5.398 117.069878 9.647 119.085403 19.473 121.064659 44.331001 131.085663 12.551 135.08017 24.981001 137.095581 10.007 141.069794 6.172 143.085785 5.44 145.06459 16.308001 147.080154 96.509003 153.09079 5.506 155.086334 5.414 158.072601 13.024 159.080338 48.598999 161.095871 13.869 163.075089 12.673 171.080322 71.697998 173.096069 39.73 173.517456 5.469 173.528854 7.26 173.534653 4.861 179.085693 12.559 183.080933 13.355 185.096619 17.893999 187.075287 10.477 193.101471 5.616 195.081024 11.79 196.088364 7.33 197.096069 18.909 199.112015 9.045 207.08046 5.424 208.088745 9.91 209.096237 15.029 210.104523 11.749 211.112213 15.923 212.120377 7.455 213.127274 11.061 219.116592 5.219 221.096527 13.973 222.104355 28.629 223.11264 9.719 224.120438 5.299 225.127441 10.475 227.143738 8.688 233.097198 6.697 234.10408 6.84 235.111877 9.76 237.127533 48.485001 239.106598 10.508 239.142975 12.21 247.111847 9.04 248.120041 10.63 249.127792 8.581 251.144012 4.892 253.122314 11.739 253.158997 14.862 255.137924 11.472 261.127167 18.559999 262.135254 8.639 263.142639 21.111 265.158691 26.124001 267.138245 21.747 267.173981 13.849 277.158966 50.391998 281.153412 7.089 287.143463 17.922001 295.169525 96.379997 305.153839 44.876999 313.180084 64.444 323.164307 39.729 341.174927 43.716 355.190674 16.565001 359.185455 5.684 365.175537 7.114 383.186005 19.091999 401.196808 16.107 END IONS BEGIN IONS TITLE=CCMSLIB00010145508 PEPMASS=401.196 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=MCE-DRUG NAME=Prednisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=MOVRKLZUVNCBIP-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145508 SCANS=15784 43.017757 100.0 55.017845 5.163 55.054127 7.847 61.028183 9.184 67.053993 9.825 69.033218 5.817 69.069672 6.408 71.049019 5.346 79.054031 15.687 81.069626 12.914 91.053963 21.035 93.069687 23.417999 95.048866 10.057 95.085312 11.219 105.069725 19.867001 107.085312 21.500999 109.064636 11.512 111.080093 5.398 117.069878 9.647 119.085403 19.473 121.064651 44.331001 131.085663 12.551 135.080307 24.981001 141.069794 6.172 143.085785 5.44 145.06459 16.308001 147.080383 96.509003 153.091095 5.506 155.086334 5.414 158.072601 13.024 159.080338 48.598999 161.096069 11.714 171.080414 71.697998 173.096237 39.73 179.085693 12.559 183.080933 13.355 185.096634 17.893999 187.075684 8.759 193.101471 5.616 195.081024 11.79 196.088364 7.33 197.096207 18.909 199.11264 7.221 207.08046 5.424 208.088745 9.91 209.096237 15.029 210.104523 11.749 211.11232 15.923 212.120377 7.455 219.116592 5.219 221.096527 13.973 222.104355 28.629 223.112244 9.719 224.120438 5.299 225.127914 10.475 227.144165 8.599 233.097198 6.697 234.10408 6.84 235.112259 9.76 237.127792 15.61 239.143524 6.822 247.111847 9.04 248.120041 10.63 249.127792 8.581 262.135254 8.639 END IONS BEGIN IONS TITLE=CCMSLIB00010145509 PEPMASS=401.196 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=MCE-DRUG NAME=Prednisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=MOVRKLZUVNCBIP-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145509 SCANS=15785 43.017639 10.173 61.028114 9.527 101.022873 21.322001 135.080017 9.156 137.095795 7.221 147.080032 48.359001 161.095779 9.558 163.075241 13.149 171.0802 10.987 173.095734 11.727 173.528854 7.533 187.075012 5.523 197.0961 8.47 199.112167 6.053 213.127228 7.662 237.127655 31.84 239.106445 10.903 239.141724 5.66 253.122589 10.339 253.159042 10.206 255.137894 6.71 261.12735 19.257 263.142578 19.919001 265.158752 27.106001 267.138214 19.552 267.174072 14.068 277.159149 40.092999 287.143616 18.594999 295.169586 100.0 305.15387 46.562 313.180115 66.864998 323.164307 41.221001 341.175079 45.358002 355.190735 17.187 359.185455 5.897 365.175537 7.381 383.185974 19.809999 401.196808 16.712 END IONS BEGIN IONS TITLE=CCMSLIB00010145510 PEPMASS=401.196 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=MCE-DRUG NAME=Prednisone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHI=InChI=1S/C23H28O6/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/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=MOVRKLZUVNCBIP-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145510 SCANS=15786 43.017658 19.174999 61.028057 15.312 93.069389 9.124 101.022903 27.016001 121.064751 5.789 135.080032 15.53 137.095428 11.12 147.07991 69.489998 153.090469 6.039 159.080307 10.336 161.095779 15.412 163.074921 13.188 171.080032 21.771 173.095825 15.124 173.517456 6.077 173.534653 5.401 185.096588 5.619 187.075089 11.643 197.09581 12.815 199.11142 10.051 211.111969 7.485 213.127304 12.291 223.113266 6.726 225.12677 8.168 227.143311 9.655 235.111237 6.633 237.127365 53.877998 239.106812 8.665 239.143234 13.569 251.144012 5.436 253.12207 13.044 253.158966 16.514999 255.137939 12.748 261.126953 17.136999 263.14267 23.459 265.1586 27.517 267.138275 24.166 267.17392 15.389 277.158844 55.998001 281.153412 7.878 287.14325 16.806999 295.169434 100.0 305.153809 45.237999 313.180023 57.719002 323.164307 36.960999 341.174713 37.705002 355.190582 12.536 383.186066 10.915 END IONS BEGIN IONS TITLE=CCMSLIB00010145511 PEPMASS=586.287 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=MCE-DRUG NAME=Tigecycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O INCHI=InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 INCHIAUX=FPZLLRFZJZRHSY-HJYUBDRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145511 SCANS=15787 46.065147 10.993 57.069809 12.205 58.065052 70.932999 70.065125 5.532 84.080505 13.657 86.096176 31.791 98.059906 76.609001 126.054733 24.353001 149.694305 4.783 149.701584 9.343 149.705383 11.897 149.709183 16.254 149.714767 49.949001 149.717606 39.255001 149.721237 18.593 149.725021 14.961 149.728867 10.844 149.732635 5.51 149.736313 4.781 154.049805 45.527 165.102524 9.859 173.514282 10.084 173.517624 15.362 173.521637 11.524 173.524277 23.409 173.526764 12.718 173.531921 15.598 191.081268 9.092 202.073944 12.899 203.081512 21.929001 204.08931 9.11 211.071548 19.556 216.089279 4.895 217.097855 13.831 218.10553 12.719 230.069 23.655001 245.092941 13.744 298.09549 28.228001 303.135193 13.878 315.134308 9.089 324.11261 10.514 339.134796 9.477 352.106171 28.851 367.131226 19.611 380.099915 9.155 396.094818 11.335 456.177368 23.797001 513.198792 100.0 569.261963 53.77 586.289917 28.135 END IONS BEGIN IONS TITLE=CCMSLIB00010145512 PEPMASS=586.287 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=MCE-DRUG NAME=Tigecycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O INCHI=InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 INCHIAUX=FPZLLRFZJZRHSY-HJYUBDRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145512 SCANS=15788 46.065147 10.993 57.069809 12.205 58.065006 70.932999 84.080505 13.657 86.096176 31.791 98.05986 76.609001 126.054733 24.353001 154.049789 45.527 165.102631 9.859 173.514282 10.084 173.517624 15.362 173.531921 15.598 191.081268 9.092 202.074249 12.899 203.081497 21.929001 204.08931 9.11 211.071396 19.556 217.097855 13.831 218.10553 12.719 230.069061 23.655001 245.092941 13.744 298.095673 28.228001 303.135193 13.878 315.134308 9.089 324.11261 10.514 339.134796 9.477 352.106323 28.851 367.131226 19.611 380.099915 9.155 396.094818 11.335 456.177948 23.797001 513.19928 100.0 569.261963 53.77 586.289917 28.135 END IONS BEGIN IONS TITLE=CCMSLIB00010145513 PEPMASS=586.287 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=MCE-DRUG NAME=Tigecycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O INCHI=InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 INCHIAUX=FPZLLRFZJZRHSY-HJYUBDRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145513 SCANS=15789 46.065147 14.349 57.069809 15.932 58.065006 92.591003 84.080505 17.827 86.096207 19.273001 98.05986 100.0 126.054733 31.788 154.049774 59.428001 165.102631 12.869 173.531906 20.361 191.081268 11.869 202.074249 16.837 203.081497 28.625 204.08931 11.892 217.097855 18.054001 218.10553 16.601999 230.069061 30.877001 245.092941 17.941 298.095673 36.847 303.135193 18.115 315.134308 11.865 324.11261 13.725 339.134796 12.371 352.106323 37.66 367.131226 25.599001 380.099915 11.95 396.094818 14.795 END IONS BEGIN IONS TITLE=CCMSLIB00010145514 PEPMASS=586.287 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=MCE-DRUG NAME=Tigecycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O INCHI=InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 INCHIAUX=FPZLLRFZJZRHSY-HJYUBDRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145514 SCANS=15790 86.096161 31.791 154.04982 14.756 173.514282 10.084 173.531937 13.176 211.071396 19.556 456.177948 23.797001 513.199158 100.0 569.262634 29.641001 END IONS BEGIN IONS TITLE=CCMSLIB00010145515 PEPMASS=586.287 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=MCE-DRUG NAME=Tigecycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O INCHI=InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 INCHIAUX=FPZLLRFZJZRHSY-HJYUBDRYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145515 SCANS=15791 173.517624 28.570999 513.19989 45.063 569.261597 100.0 586.289917 52.325001 END IONS BEGIN IONS TITLE=CCMSLIB00010145516 PEPMASS=316.202 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=MCE-DRUG NAME=Saxagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 INCHIAUX=QGJUIPDUBHWZPV-SGTAVMJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145516 SCANS=15792 41.038658 0.119 42.033985 0.123 43.017948 0.399 43.054089 0.132 45.033932 0.225 45.035698 0.195 51.022972 0.273 53.038673 0.388 55.017914 0.438 55.054321 0.933 56.049564 0.117 57.0336 0.068 57.069889 0.12 63.022923 0.311 65.038574 0.949 67.05426 2.002 69.03344 0.606 69.06987 0.861 70.065224 0.101 71.04908 0.408 76.030746 0.042 77.038605 0.311 78.046394 0.469 79.054253 4.932 80.049492 0.319 81.0336 0.097 81.069885 1.372 82.065048 0.226 83.049103 0.801 84.055466 0.176 85.064651 0.098 89.038551 0.343 91.041603 0.154 91.05426 4.944 92.045013 0.047 93.05751 0.053 93.069893 7.02 94.041405 0.057 94.065201 0.951 95.045616 0.067 95.049187 11.822 95.052818 0.097 95.073059 0.109 95.085602 0.327 96.044327 0.122 97.064682 0.234 102.046379 0.272 103.041595 0.094 103.054276 0.966 104.044838 0.044 104.062088 0.377 105.0448 0.4 105.065849 0.047 105.069885 8.641 105.073982 0.045 106.065208 0.508 106.086266 0.127 107.049141 0.878 107.060295 0.276 107.073051 0.076 107.085503 2.14 108.06366 0.09 108.080887 0.19 109.064819 0.461 115.054222 1.688 116.062096 0.087 117.069908 2.013 118.052467 0.117 118.065208 0.119 119.073135 0.079 119.085503 5.77 120.080833 1.925 121.064766 1.442 121.088676 0.969 121.101166 1.597 122.096581 0.049 123.080505 0.052 126.046349 0.095 127.054192 0.07 128.062012 0.708 129.069931 0.363 130.077759 0.825 131.060394 0.151 132.080887 0.108 133.088776 0.049 133.101303 0.086 134.096603 0.162 135.080582 0.118 135.116837 5.048 143.085587 0.188 144.068146 0.474 145.057877 0.319 145.071777 0.222 145.101181 4.318 145.11467 0.108 145.559448 0.423 146.060928 0.293 146.096603 0.047 149.713318 0.056 149.715714 0.254 149.717789 0.1 149.720505 0.056 154.06308 0.07 154.072571 0.134 154.564758 0.117 162.11232 0.108 162.123779 0.054 162.127808 3.693 163.107742 0.052 163.111786 9.41 163.119766 0.051 172.063202 0.23 173.066467 0.153 173.521439 0.048 173.523865 0.126 173.526443 0.083 175.565933 0.291 176.06752 0.71 176.569092 0.544 177.070801 0.122 180.100754 0.665 180.109344 0.449 180.112869 0.044 180.123535 0.169 180.12645 0.064 180.130417 0.495 180.138382 100.0 180.145752 0.256 180.147797 0.699 180.150452 0.259 180.153046 0.059 180.155716 0.066 180.158188 0.055 180.16803 0.596 180.175781 0.694 180.186371 0.245 180.197571 0.148 195.112915 0.326 196.116226 0.277 197.118103 0.146 218.616287 0.188 289.108307 0.192 290.111877 0.323 291.115173 0.208 316.116058 0.111 316.202026 21.040001 316.269196 0.114 316.284637 0.102 316.320343 0.304 END IONS BEGIN IONS TITLE=CCMSLIB00010145517 PEPMASS=316.202 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=MCE-DRUG NAME=Saxagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 INCHIAUX=QGJUIPDUBHWZPV-SGTAVMJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145517 SCANS=15793 41.038567 0.101 43.054089 0.132 45.033188 0.225 45.035698 0.195 57.069847 0.12 67.054024 0.188 69.033249 0.287 69.069672 0.21 71.048958 0.311 79.054054 0.505 81.069626 0.287 82.064926 0.226 83.048912 0.342 84.055466 0.176 85.064461 0.098 91.054047 0.314 93.069687 1.91 95.048973 1.309 97.064438 0.146 105.069733 3.041 106.086266 0.127 107.048973 0.414 107.060265 0.276 107.085342 1.189 108.06366 0.09 109.064758 0.205 117.069748 0.31 118.052422 0.117 119.085373 3.494 120.080811 0.173 121.064659 1.227 121.100998 0.812 131.060379 0.151 135.116776 4.42 144.068069 0.474 145.057922 0.319 145.072144 0.222 145.101105 3.12 145.11467 0.108 145.559418 0.423 146.060852 0.293 154.072571 0.134 162.11232 0.108 162.127762 2.784 163.11171 9.41 172.063187 0.23 173.066422 0.153 173.522629 0.109 175.565933 0.291 176.06752 0.71 176.569092 0.544 177.070801 0.122 180.100754 0.665 180.109344 0.449 180.138397 100.0 180.16803 0.596 180.175781 0.694 180.186371 0.245 180.197571 0.148 195.112915 0.326 196.116226 0.277 197.118103 0.146 218.616287 0.188 289.108307 0.192 290.111877 0.323 291.115173 0.208 316.116058 0.111 316.202026 21.040001 316.269196 0.114 316.284637 0.102 316.320343 0.304 END IONS BEGIN IONS TITLE=CCMSLIB00010145518 PEPMASS=316.202 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=MCE-DRUG NAME=Saxagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 INCHIAUX=QGJUIPDUBHWZPV-SGTAVMJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145518 SCANS=15794 41.038567 0.133 43.054089 0.174 45.033161 0.166 45.035641 0.24 57.069782 0.124 67.054024 0.247 69.033249 0.378 69.069672 0.276 71.048958 0.41 79.054054 0.665 81.069626 0.378 82.064926 0.298 83.048912 0.451 84.055466 0.232 85.064461 0.129 91.054047 0.413 93.069687 2.516 95.048973 1.725 97.064438 0.192 105.069733 4.007 107.048973 0.545 107.060143 0.363 107.085342 1.567 108.06366 0.119 109.064758 0.27 117.069748 0.408 118.052422 0.155 119.085373 4.603 120.080811 0.227 121.064659 1.616 121.100998 1.07 131.060379 0.199 135.116776 5.823 144.068069 0.624 145.072144 0.292 145.101105 4.111 145.11467 0.142 145.559464 0.244 162.11232 0.142 162.127762 3.667 163.11171 12.396 172.063187 0.303 173.066422 0.201 180.100662 0.652 180.109344 0.467 180.138412 100.0 180.168213 0.572 180.17572 0.726 180.186615 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010145519 PEPMASS=316.202 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=MCE-DRUG NAME=Saxagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 INCHIAUX=QGJUIPDUBHWZPV-SGTAVMJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145519 SCANS=15795 45.033188 0.225 45.035709 0.195 57.069897 0.12 106.086266 0.127 107.060425 0.213 145.057922 0.319 145.559494 0.423 146.060715 0.293 154.072571 0.134 163.111771 0.187 173.522629 0.109 175.565994 0.133 176.067429 0.252 176.569214 0.229 180.100815 0.665 180.109344 0.449 180.138412 100.0 180.168106 0.596 180.175903 0.694 180.186234 0.245 180.197571 0.148 195.113068 0.172 289.108521 0.192 290.112 0.323 291.114899 0.208 316.202393 4.552 316.321198 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010145520 PEPMASS=316.202 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=MCE-DRUG NAME=Saxagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 INCHIAUX=QGJUIPDUBHWZPV-SGTAVMJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145520 SCANS=15796 45.033218 0.188 45.035759 0.207 145.559204 0.287 146.061234 0.155 175.565903 0.431 176.067551 1.053 176.569031 0.806 177.070801 0.181 180.138336 100.0 180.16777 0.759 180.175659 0.77 180.186249 0.302 195.112823 0.483 196.116226 0.411 197.118103 0.217 218.616287 0.278 289.108002 0.182 290.111694 0.347 291.115509 0.236 316.116058 0.164 316.201935 31.204 316.269196 0.169 316.284637 0.151 316.319702 0.45 END IONS BEGIN IONS TITLE=CCMSLIB00010145521 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145521 SCANS=15797 41.038673 0.542 42.033905 0.085 42.245487 0.172 42.247829 0.223 50.015175 0.654 51.022987 4.685 52.030846 0.059 53.002251 0.106 53.038628 0.096 54.010078 0.196 55.017872 0.143 55.054302 0.107 56.049446 0.331 62.015121 0.546 63.022945 4.834 64.03083 0.057 65.038574 41.153 65.041191 0.201 67.054192 0.089 69.069839 0.099 74.015068 0.112 75.022881 0.065 76.030746 0.079 77.038559 0.166 78.04641 0.651 79.054222 0.776 80.04937 0.269 80.062088 0.315 81.069756 0.369 82.06498 0.699 84.080612 0.246 85.0886 0.101 87.022934 0.169 89.038597 0.432 90.046417 0.433 91.046974 0.047 91.054161 100.0 91.056908 1.041 91.059875 0.773 91.064178 0.855 91.06736 0.623 91.07135 0.234 91.075127 0.139 93.033478 0.062 93.069885 0.071 94.064957 0.26 95.049141 0.826 96.080704 0.929 98.015076 0.145 99.022957 0.084 100.030807 0.04 102.046417 0.237 103.05423 0.478 105.033524 0.857 105.044708 0.139 105.069878 2.009 106.041328 0.272 107.049141 2.715 108.056976 0.607 109.064758 0.039 110.014977 0.049 111.022926 0.138 113.038544 0.066 115.054245 0.279 116.062149 0.039 117.06987 0.133 118.041351 0.128 119.049133 0.044 120.080727 0.852 121.064804 0.157 122.015083 0.069 123.022919 0.052 124.030632 0.042 124.052017 0.044 126.04641 0.435 127.054176 0.054 128.062057 0.227 129.06987 0.218 131.049103 0.106 131.085495 0.061 132.056961 0.064 133.06488 0.058 134.096207 0.178 135.044083 0.628 136.05191 0.43 137.038574 0.071 137.059799 0.062 138.067551 0.056 139.054276 0.248 141.069901 0.31 142.077713 0.134 143.04924 0.052 143.085663 0.064 144.056992 0.157 145.064789 0.223 146.072678 0.075 149.059662 0.043 149.712524 0.056 149.715332 0.192 149.717773 0.17 149.727234 0.054 150.046432 0.608 150.06752 0.074 151.05426 0.095 151.067978 0.038 151.075348 7.309 152.062027 3.194 153.069839 0.424 154.077698 0.18 155.060226 0.061 155.085602 0.123 156.056854 0.042 157.064819 0.463 157.101379 0.097 158.072601 0.191 159.043976 0.041 159.080521 0.117 160.051941 0.051 161.038651 0.1 161.059769 0.096 163.07547 0.133 164.083313 0.098 165.069992 0.599 165.091202 0.249 166.077835 0.276 167.085602 0.336 168.057129 0.056 169.064896 0.154 169.101318 0.22 170.072617 0.124 171.080536 0.245 172.088287 0.115 172.112183 3.368 173.05983 0.171 173.096237 0.073 173.520218 0.093 173.523636 0.127 173.525833 0.119 173.527512 0.122 174.06781 0.16 175.0755 0.141 176.062164 0.44 176.083389 0.151 177.070084 0.105 177.091263 0.185 178.077805 0.633 179.070297 0.112 179.085693 0.199 181.06485 0.221 181.101288 0.247 182.07283 0.303 183.080597 0.157 184.088531 0.105 185.059845 0.088 185.096298 0.213 186.067764 0.086 186.127945 0.289 187.075562 0.125 188.083481 0.32 188.143143 0.112 189.091217 0.844 190.099503 0.107 191.070633 0.122 192.078094 0.198 195.080765 0.123 196.08844 0.156 197.096283 1.162 198.067596 0.051 199.075577 0.149 199.111923 0.167 200.083481 0.092 201.091278 0.599 202.099167 0.21 203.107101 0.263 204.07962 0.094 205.086258 0.549 205.122696 0.293 209.09671 0.188 210.104813 0.101 211.11203 0.201 212.119843 0.779 213.091309 0.594 214.099243 0.09 215.107101 0.148 216.114761 0.128 217.087341 0.082 217.122742 0.279 224.11969 0.108 227.106873 0.23 228.114761 0.376 229.122269 0.203 231.137939 0.176 233.117157 0.154 240.114868 0.109 241.122787 0.519 243.138382 4.901 245.117432 0.087 245.153732 0.11 253.122955 0.139 255.138275 0.265 259.132812 0.283 270.149506 0.564 271.133209 0.15 273.148926 1.004 288.159821 1.918 362.211426 0.532 378.207886 0.104 380.222198 11.55 END IONS BEGIN IONS TITLE=CCMSLIB00010145522 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145522 SCANS=15798 42.245487 0.263 42.247829 0.341 56.049393 0.506 65.038475 2.772 67.054131 0.135 69.069839 0.151 79.054054 0.296 80.049347 0.41 81.069725 0.563 82.064972 1.068 84.080612 0.376 85.0886 0.154 91.054077 100.0 91.059959 1.181 91.064384 1.306 91.06736 0.951 91.07135 0.357 91.075127 0.212 94.064919 0.397 96.080688 1.419 105.069786 1.148 120.080727 1.301 134.096207 0.271 136.05188 0.191 151.075363 3.39 161.05986 0.147 165.091278 0.186 172.112274 2.485 173.519775 0.143 173.522141 0.138 173.525833 0.182 173.527908 0.186 174.067871 0.244 175.075378 0.215 176.083389 0.231 177.091354 0.282 179.070297 0.171 186.127945 0.442 188.083664 0.306 188.143143 0.172 189.091232 1.29 190.099503 0.163 191.070633 0.187 192.078094 0.302 196.088547 0.18 197.096558 0.33 201.09137 0.633 202.099274 0.259 203.107101 0.402 204.07962 0.144 205.086258 0.839 205.122696 0.447 209.09671 0.288 210.105011 0.155 211.11203 0.163 212.119949 0.532 213.091537 0.167 215.107224 0.225 216.114761 0.196 217.087341 0.126 217.122787 0.426 224.11969 0.165 227.106857 0.352 228.114838 0.413 229.122269 0.311 231.137939 0.269 233.117157 0.235 240.114868 0.166 241.122787 0.792 243.138428 7.484 245.117432 0.133 245.153732 0.168 253.122955 0.213 255.138275 0.405 259.132812 0.432 270.149567 0.861 271.133209 0.229 273.148926 1.534 288.159882 2.207 362.211426 0.812 378.207886 0.159 380.222198 17.639 END IONS BEGIN IONS TITLE=CCMSLIB00010145523 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145523 SCANS=15799 56.049343 0.506 65.038445 2.772 67.054131 0.135 79.054062 0.296 80.049324 0.41 81.069679 0.563 82.064911 0.883 84.080589 0.376 91.054039 100.0 91.060081 1.181 91.064384 1.306 91.067215 0.951 91.071251 0.357 91.075127 0.212 94.064865 0.261 96.08065 1.286 105.069748 1.148 120.080666 0.191 136.05188 0.191 151.075394 3.127 161.05986 0.147 165.091248 0.186 172.112427 0.613 173.522141 0.138 173.525833 0.182 174.067871 0.244 175.075378 0.215 176.08374 0.231 177.091339 0.282 179.070465 0.164 188.083389 0.306 189.091324 1.075 190.099579 0.163 191.070724 0.187 192.078796 0.162 196.088547 0.18 197.096558 0.33 201.091415 0.633 202.099152 0.259 203.107315 0.28 204.07962 0.144 205.086304 0.579 205.12265 0.447 209.096756 0.288 210.105011 0.155 212.120178 0.532 213.091537 0.167 215.107285 0.225 216.1147 0.196 217.122803 0.206 227.107239 0.19 228.114929 0.392 241.123199 0.328 243.138763 1.921 270.149933 0.243 END IONS BEGIN IONS TITLE=CCMSLIB00010145524 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145524 SCANS=15800 42.245487 1.489 42.247829 1.933 91.053818 5.175 173.519775 0.809 243.138397 1.119 273.148529 0.731 288.159363 1.633 362.209778 0.95 380.222168 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145525 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145525 SCANS=15801 56.04948 0.362 65.038574 0.986 69.069839 0.203 79.054039 0.202 80.049377 0.453 81.069771 0.743 82.065018 1.443 84.08065 0.315 85.0886 0.208 91.054131 100.0 91.059822 1.444 91.064392 0.951 91.067589 0.845 91.07148 0.382 94.064957 0.536 96.080727 1.918 105.069839 1.28 120.080734 1.758 134.096207 0.367 151.075333 4.581 165.091309 0.24 172.112244 3.358 173.527908 0.251 176.082947 0.249 177.09137 0.355 179.070129 0.231 186.127945 0.597 188.084122 0.243 188.143143 0.232 189.091156 1.743 190.099426 0.187 191.070541 0.236 192.077728 0.409 201.091293 0.628 202.099442 0.24 203.106949 0.543 205.086227 1.134 205.122772 0.315 209.096664 0.386 211.11203 0.22 212.119537 0.399 215.107147 0.303 216.114838 0.183 217.087341 0.17 217.122787 0.576 224.11969 0.223 227.106659 0.475 228.114746 0.558 229.122269 0.42 231.137939 0.363 233.117157 0.318 240.114868 0.225 241.12262 1.07 243.138351 10.114 245.117432 0.179 245.153732 0.228 253.122955 0.288 255.138275 0.547 259.132812 0.584 270.149475 1.163 271.133209 0.31 273.148956 2.073 288.159943 2.982 362.211761 1.097 378.207886 0.215 380.222351 3.925 END IONS BEGIN IONS TITLE=CCMSLIB00010145526 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145526 SCANS=15802 56.049343 0.506 65.038445 2.772 67.054131 0.135 79.054062 0.296 80.049324 0.41 81.069679 0.563 82.064911 0.883 84.080589 0.376 91.054039 100.0 91.060081 1.181 91.064384 1.306 91.067215 0.951 91.071251 0.357 91.075127 0.212 94.064865 0.261 96.08065 1.286 105.069748 1.148 120.080666 0.191 136.05188 0.191 151.075394 3.127 161.05986 0.147 165.091248 0.186 172.112427 0.613 173.522141 0.138 174.067871 0.244 175.075378 0.215 176.08374 0.231 177.091339 0.282 179.070465 0.164 188.083389 0.306 189.091324 1.075 190.099579 0.163 191.070724 0.187 192.078796 0.162 196.088547 0.18 197.096558 0.33 201.091415 0.633 202.099152 0.259 203.107315 0.28 204.07962 0.144 205.086304 0.579 205.12265 0.447 209.096756 0.288 210.105011 0.155 212.120178 0.532 213.091537 0.167 215.107285 0.225 216.1147 0.196 217.122803 0.206 227.107239 0.19 228.114929 0.392 241.123199 0.328 243.138763 1.921 270.149933 0.243 END IONS BEGIN IONS TITLE=CCMSLIB00010145527 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145527 SCANS=15803 42.245487 1.489 42.247829 1.933 91.053818 5.175 243.138397 1.119 273.148529 0.731 288.159363 1.633 362.209778 0.95 380.222076 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145528 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145528 SCANS=15804 56.04948 0.362 65.038574 0.986 69.069839 0.203 79.054039 0.202 80.049377 0.453 81.069771 0.743 82.065018 1.443 84.08065 0.315 85.0886 0.208 91.054131 100.0 91.059822 1.444 91.064392 0.951 91.067589 0.845 91.07148 0.382 94.064957 0.536 96.080727 1.918 105.069839 1.28 120.080734 1.758 134.096207 0.367 151.075333 4.581 165.091309 0.24 172.112244 3.358 173.527908 0.251 176.082947 0.249 177.09137 0.355 179.070129 0.231 186.127945 0.597 188.084122 0.243 188.143143 0.232 189.091156 1.743 190.099426 0.187 191.070541 0.236 192.077728 0.409 201.091293 0.628 202.099442 0.24 203.106949 0.543 205.086227 1.134 205.122772 0.315 209.096664 0.386 211.11203 0.22 212.119537 0.399 215.107147 0.303 216.114838 0.183 217.087341 0.17 217.122787 0.576 224.11969 0.223 227.106659 0.475 228.114746 0.558 229.122269 0.42 231.137939 0.363 233.117157 0.318 240.114868 0.225 241.12262 1.07 243.138336 10.114 245.117432 0.179 245.153732 0.228 253.122955 0.288 255.138275 0.547 259.132812 0.584 270.149475 1.163 271.133209 0.31 273.148956 2.073 288.159943 2.982 362.211761 1.097 378.207886 0.215 380.222351 3.925 END IONS BEGIN IONS TITLE=CCMSLIB00010145529 PEPMASS=535.206 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=MCE-DRUG NAME=BGT-226 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145529 SCANS=15805 56.049377 8.947 63.022907 3.259 65.038544 2.859 68.049286 6.192 89.038528 6.705 90.046387 2.552 95.049004 2.943 113.038559 2.678 115.054192 32.584 116.049385 3.953 117.057228 3.858 128.049408 3.185 130.065079 8.336 131.072861 6.911 139.054031 1.984 140.049438 6.341 141.057281 3.134 142.065125 7.743 143.072968 26.729 144.080734 5.16 149.710556 3.239 149.713455 8.102 149.716278 11.483 149.719986 3.987 150.046387 1.873 154.065109 5.505 155.060364 3.035 164.049545 2.481 166.065247 2.035 167.06041 2.44 167.073105 13.077 168.068207 18.233999 168.080811 2.638 169.076126 100.0 170.06015 3.651 170.083984 22.988001 173.523361 8.573 173.526825 3.381 179.060547 8.479 183.092072 14.06 184.099945 8.086 236.082108 4.628 250.062393 5.875 263.093384 5.267 264.07724 11.14 275.094421 6.582 277.109436 9.226 291.088226 4.56 305.103851 6.85 404.151489 21.502001 407.140686 5.695 420.146545 9.801 433.154663 9.371 434.163422 6.443 459.157471 9.201 464.133972 11.232 475.18924 35.713001 478.149689 17.907 495.194458 9.741 535.207397 54.674 END IONS BEGIN IONS TITLE=CCMSLIB00010145530 PEPMASS=535.206 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=MCE-DRUG NAME=BGT-226 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145530 SCANS=15806 56.049377 16.364 68.049286 11.325 130.065079 15.247 131.072861 12.641 143.073044 28.702999 149.719223 7.293 154.065109 10.07 167.073105 23.917999 168.067917 8.831 169.076263 89.718002 170.084061 39.321999 173.524826 13.029 183.092072 25.716 184.099945 14.789 236.082108 8.464 250.062393 10.745 263.093384 9.633 264.07724 20.375 275.094421 12.039 277.109436 16.874001 291.088226 8.341 305.103851 12.529 404.151489 39.327999 407.140686 10.417 420.146545 17.926001 433.154663 17.141001 434.163422 11.784 459.157471 16.829 464.133972 20.542999 475.18924 65.320999 478.149689 32.752998 495.194458 17.816 535.207397 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145531 PEPMASS=535.206 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=MCE-DRUG NAME=BGT-226 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145531 SCANS=15807 149.719223 7.293 173.52388 13.029 475.18924 65.320999 495.194458 17.816 535.207397 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145532 PEPMASS=535.206 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=MCE-DRUG NAME=BGT-226 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145532 SCANS=15808 56.049377 18.24 68.049286 12.623 130.065079 16.993999 131.072861 14.089 143.073044 31.992001 154.065109 11.223 167.073105 26.659 168.067917 9.843 169.076263 100.0 170.084061 43.827999 173.525833 13.505 183.092072 28.663 184.099945 16.483999 236.082108 9.434 250.062393 11.976 263.093384 10.737 264.07724 22.709999 275.094421 13.419 277.109436 18.808001 291.088226 9.296 305.103851 13.965 404.151489 43.834999 407.140686 11.611 420.146545 19.98 433.154663 19.105 434.163422 13.135 459.157471 18.757999 464.133972 22.896999 478.149689 36.506001 535.207336 57.737999 END IONS BEGIN IONS TITLE=CCMSLIB00010145533 PEPMASS=535.206 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=MCE-DRUG NAME=BGT-226 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145533 SCANS=15809 56.049347 18.24 68.049286 12.623 130.065063 16.993999 131.072876 12.591 143.073029 31.992001 154.064926 11.223 167.073105 26.659 168.067749 9.214 169.076218 100.0 170.08403 43.827999 173.525833 13.505 183.09201 28.663 184.09996 16.483999 236.082108 9.434 250.062469 11.976 263.093597 10.737 264.07724 22.709999 275.094635 13.419 277.10907 18.808001 291.088226 9.296 305.103851 13.965 404.151367 43.834999 407.140686 11.611 420.146149 19.98 433.154663 19.105 434.163879 13.135 459.157196 18.757999 464.134003 22.896999 478.149475 36.506001 535.207214 57.737999 END IONS BEGIN IONS TITLE=CCMSLIB00010145534 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145534 SCANS=15810 42.033905 0.228 47.266579 0.169 48.247719 0.276 51.022964 0.428 53.038593 0.277 57.069897 0.293 63.022915 0.487 65.038551 6.942 69.008354 0.125 73.028366 0.997 75.022865 0.547 76.030731 0.303 77.038544 0.696 79.041603 0.221 80.025597 0.59 80.049469 0.176 81.033493 0.213 89.038528 1.021 90.033775 1.548 90.046371 0.301 91.041588 0.253 91.054169 1.813 92.025665 0.35 92.049416 4.053 93.057281 0.29 95.049088 2.389 96.044312 0.168 102.033798 0.561 103.017761 0.196 103.041595 4.318 104.049408 2.44 105.044647 0.429 105.057236 0.173 106.065125 0.453 107.036545 0.161 107.060303 0.301 108.044334 0.245 111.043999 0.179 116.03685 0.701 116.049423 1.472 117.044701 0.154 117.05722 2.351 118.028702 1.815 118.052498 2.397 118.065056 2.476 119.036461 0.271 119.049118 0.206 119.060379 0.665 120.044357 0.391 127.029144 0.15 128.049408 2.259 129.044693 1.202 130.039978 0.31 131.06041 4.36 132.044357 1.007 132.068253 0.72 133.039581 1.317 133.076126 1.72 134.04744 0.246 134.060013 1.493 142.052551 0.295 143.060379 8.058 144.044327 0.603 144.055618 0.36 144.061432 0.261 144.068207 55.011002 144.070831 0.733 144.074844 0.407 145.039642 0.265 145.063705 1.175 145.076065 15.14 146.023575 0.171 146.059998 0.404 146.083832 0.648 147.031418 4.258 147.055313 2.246 148.039276 0.329 148.087097 2.161 149.071014 0.928 149.700165 0.124 149.708725 0.238 149.713852 0.642 149.716324 0.717 149.718948 0.249 149.723602 0.241 157.039719 1.328 158.071304 0.288 159.055344 10.021 159.066513 1.805 159.079086 0.462 160.039291 0.145 160.08696 0.56 161.047119 0.772 161.070908 0.47 162.01857 0.447 163.050125 0.362 165.042145 0.314 171.055298 0.515 171.066589 0.213 172.028244 0.69 172.036255 0.352 172.039337 0.167 172.063278 100.0 172.071732 0.202 172.098297 0.68 173.034653 1.287 173.070999 1.402 173.521423 0.303 173.523941 0.678 173.526825 0.599 173.529953 0.447 174.04248 0.866 174.066391 5.295 176.058182 3.406 177.053482 0.146 177.066132 3.644 178.049957 0.335 187.050293 0.371 188.082458 0.337 189.025711 0.381 189.055847 0.404 189.057861 0.388 189.065948 71.077003 189.075958 0.468 190.073074 0.324 191.045227 0.36 195.112732 0.799 220.087372 0.128 223.074539 0.352 236.10611 0.358 246.090561 0.474 249.077606 2.174 260.105865 0.488 261.113831 6.458 261.160492 0.601 263.09317 1.976 264.100952 3.078 265.108795 2.554 273.089447 0.415 273.142456 0.255 273.146332 0.247 273.160004 67.882004 273.213776 0.366 273.229553 0.376 277.108948 0.545 278.1409 1.055 289.089508 0.212 289.108704 77.245003 289.123718 0.196 289.12738 0.258 289.184052 0.565 293.10437 0.339 306.135193 5.941 307.119202 3.403 332.114197 38.584 350.124695 12.195 365.160706 2.849 391.212921 1.216 434.218536 12.847 434.288239 0.288 500.239716 0.288 526.21936 4.501 628.323975 2.017 END IONS BEGIN IONS TITLE=CCMSLIB00010145535 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145535 SCANS=15811 48.247719 0.276 57.069897 0.293 73.028366 0.997 92.049606 0.396 104.049362 0.456 106.065132 0.453 107.060303 0.301 117.056953 0.388 118.052666 0.324 118.065094 0.258 119.060555 0.58 131.060486 3.882 132.068588 0.257 133.039352 0.323 133.076141 1.72 143.060516 1.958 144.068283 34.000999 144.070816 0.246 145.06395 1.175 145.076141 15.14 146.083832 0.648 147.055603 0.661 148.087097 2.161 149.071182 0.605 157.039902 1.097 158.071304 0.288 159.055389 10.021 160.08696 0.56 172.028244 0.69 172.036255 0.352 172.063339 100.0 172.098297 0.68 173.070999 1.402 173.527847 0.599 173.529953 0.447 174.066422 5.295 176.058212 1.768 177.066193 3.644 188.082458 0.337 189.025711 0.381 189.066101 57.742001 190.073074 0.324 195.112732 0.799 223.074539 0.352 236.10611 0.358 246.091064 0.352 249.077606 2.174 260.105804 0.421 261.113892 6.458 261.160675 0.601 263.09317 1.976 264.100952 3.078 265.108795 2.554 273.089447 0.415 273.159943 67.882004 273.213776 0.366 273.229553 0.376 277.108948 0.545 278.1409 1.055 289.108826 77.245003 289.184052 0.565 293.10437 0.339 306.135193 5.941 307.119232 3.403 332.114197 38.584 350.124664 12.195 365.160706 2.849 391.212921 1.216 434.218536 12.847 434.288239 0.288 500.239716 0.288 526.21936 4.501 628.323975 2.017 END IONS BEGIN IONS TITLE=CCMSLIB00010145536 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145536 SCANS=15812 57.069897 0.293 73.028366 0.997 92.049606 0.396 104.049362 0.456 106.065132 0.453 107.060303 0.301 117.056953 0.388 118.052666 0.324 118.065094 0.258 119.060555 0.58 131.060486 3.882 132.068588 0.257 133.039352 0.323 133.076141 1.72 143.060516 1.958 144.068283 34.000999 145.06395 1.175 145.076141 15.14 146.083832 0.648 147.055603 0.661 148.087097 2.161 149.071182 0.605 157.039902 1.097 158.071304 0.288 159.055389 10.021 160.08696 0.56 172.028244 0.69 172.036255 0.352 172.063339 100.0 172.098297 0.68 173.070999 1.402 173.527283 0.599 174.066452 5.295 176.058212 1.768 177.066193 3.644 188.082458 0.337 189.025711 0.381 189.066101 57.742001 190.073074 0.324 223.074539 0.352 236.10611 0.358 246.091064 0.352 249.077606 2.174 260.105804 0.421 261.113892 6.458 261.161621 0.264 263.09317 1.976 264.101013 3.078 265.108795 2.554 273.160431 8.182 277.108948 0.545 278.1409 1.055 289.1091 51.458 289.184509 0.341 293.10437 0.339 307.119598 1.676 END IONS BEGIN IONS TITLE=CCMSLIB00010145537 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145537 SCANS=15813 144.070816 0.318 145.076416 0.37 172.06337 0.444 173.529953 0.579 174.066055 0.464 189.065979 4.565 195.112717 0.863 261.160278 0.778 264.100647 0.981 273.089447 0.537 273.159882 87.879997 273.213776 0.473 273.229553 0.487 289.108643 100.0 289.183777 0.731 306.135162 7.691 307.11908 4.406 332.114105 49.951 350.124573 15.787 365.160706 3.688 391.212921 1.574 434.218292 16.336 434.288055 0.364 500.241058 0.372 526.218506 0.611 END IONS BEGIN IONS TITLE=CCMSLIB00010145538 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145538 SCANS=15814 48.247719 1.571 173.528915 1.798 195.112732 4.542 273.160034 35.463001 289.108948 38.548 306.135345 5.124 307.119019 2.1 332.114441 100.0 350.124817 41.932999 434.21875 73.058998 434.288391 1.636 500.238281 1.512 526.219482 25.594999 628.323975 11.468 END IONS BEGIN IONS TITLE=CCMSLIB00010145539 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145539 SCANS=15815 41.038639 0.219 42.03389 2.444 42.777767 0.064 43.017929 0.106 43.350399 0.213 43.352722 0.139 44.013134 0.109 44.049515 0.212 44.97942 5.722 46.995052 0.295 51.022957 0.099 53.038601 0.813 54.033848 0.252 55.014378 0.208 55.054256 7.796 56.0495 1.722 56.964779 0.111 57.987202 0.229 58.995022 16.372999 64.030876 0.067 65.034691 0.13 65.038574 40.191002 65.040596 0.468 66.046394 1.46 67.041611 2.458 67.05423 0.377 68.049438 0.761 68.979309 0.087 69.057281 0.376 69.069855 0.128 70.994995 3.277 75.022903 0.179 77.038521 0.087 79.054199 2.473 80.049423 2.065 81.057236 0.085 81.069839 3.081 82.065086 22.860001 82.067513 0.269 82.070831 0.095 82.994911 0.085 83.029144 0.111 83.08551 0.064 84.002815 3.701 84.080772 0.422 91.054207 0.187 93.069824 0.167 94.065063 0.122 95.04911 0.208 95.072922 0.248 97.010635 5.704 98.018478 0.258 98.975174 0.129 99.026283 12.889 99.030029 0.095 105.033607 0.101 107.02906 0.09 108.080765 0.138 109.044785 0.164 110.09639 27.202999 110.100029 0.244 110.102539 0.221 110.11438 0.095 113.039711 0.097 122.04007 3.006 123.035271 0.169 124.021568 0.558 127.122887 0.106 128.062012 0.136 128.101273 0.089 128.106949 18.113001 128.109222 0.285 128.112411 0.138 133.044708 0.509 139.001282 0.967 146.052567 0.08 149.713501 0.093 149.715744 0.273 154.086151 0.092 157.044785 0.117 159.060532 0.068 161.063614 0.266 165.016891 0.1 170.05275 0.068 171.101639 0.078 171.104187 0.302 171.1129 39.787998 171.121643 0.222 171.123825 0.119 171.126694 0.07 172.055893 0.123 173.519791 0.173 173.522293 0.197 173.525497 0.217 173.52861 0.147 174.071579 0.269 175.079422 0.389 176.087158 0.793 180.028137 0.081 186.071457 0.213 187.079315 0.226 192.027893 2.661 193.04834 0.073 204.027832 0.151 205.035706 0.102 220.008743 0.25 220.020447 0.146 220.034668 0.133 220.042725 0.27 220.046585 0.681 220.049011 0.461 220.052795 0.074 220.05925 100.0 220.069244 0.514 220.071854 0.667 220.075226 0.21 220.079346 0.217 220.109207 0.287 220.123779 0.096 221.062561 0.117 390.12204 0.186 390.165222 9.442 END IONS BEGIN IONS TITLE=CCMSLIB00010145540 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145540 SCANS=15816 42.033909 0.695 43.350399 0.565 43.352722 0.37 55.013458 0.245 55.054325 1.246 56.049519 1.488 58.995041 2.272 65.034691 0.344 65.038597 7.756 67.054298 0.391 68.049438 0.68 69.05732 0.328 70.99498 0.412 79.054283 0.706 81.069839 3.422 82.065117 14.119 82.070831 0.253 84.081093 0.329 97.010773 1.138 99.026291 6.929 105.033607 0.268 110.096397 31.513 110.10273 0.587 110.11438 0.252 122.040115 1.035 128.10701 17.540001 139.001556 0.416 154.086151 0.245 171.11293 37.278999 173.519791 0.459 173.526016 0.553 173.52861 0.391 176.087082 0.453 192.027893 1.636 220.008743 0.664 220.020447 0.387 220.033722 0.331 220.059387 100.0 220.109207 0.763 220.123779 0.254 390.12204 0.493 390.165222 25.056 END IONS BEGIN IONS TITLE=CCMSLIB00010145541 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145541 SCANS=15817 110.096512 27.362 171.112823 95.745003 220.059387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145542 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145542 SCANS=15818 42.033909 0.752 55.054325 1.348 56.049522 1.61 58.995041 2.459 65.034691 0.373 65.038605 8.393 67.054298 0.423 68.049438 0.736 69.05732 0.355 70.99498 0.446 79.054283 0.764 81.069862 3.703 82.065132 15.279 84.081093 0.356 97.010773 1.231 99.026291 7.498 110.096443 30.407 122.040115 1.12 128.10704 18.982 139.001556 0.45 171.112961 11.21 173.518921 0.342 176.087082 0.49 192.027893 1.771 220.008865 0.668 220.020599 0.419 220.059402 100.0 220.109253 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010145543 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145543 SCANS=15819 43.350399 1.593 43.352722 1.043 110.096413 11.033 128.107056 7.81 171.112976 100.0 173.526016 1.56 173.52861 1.102 220.033722 0.933 220.059616 46.851002 390.12204 1.391 390.165253 70.636002 END IONS BEGIN IONS TITLE=CCMSLIB00010145544 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145544 SCANS=15820 55.013458 0.245 56.0495 0.447 65.038544 0.614 81.069763 1.125 82.065079 6.822 82.070831 0.253 99.026276 0.7 105.033607 0.268 110.096352 31.513 110.10273 0.587 110.11438 0.252 128.106949 13.777 154.086151 0.245 171.112869 37.278999 173.520401 0.459 220.008621 0.664 220.020279 0.337 220.059326 100.0 220.109177 0.763 220.123779 0.254 390.162537 0.297 END IONS BEGIN IONS TITLE=CCMSLIB00010145545 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145545 SCANS=15821 42.033909 0.752 55.054325 1.348 56.049522 1.61 58.995041 2.459 65.034691 0.373 65.038605 8.393 67.054298 0.423 68.049438 0.736 69.05732 0.355 70.99498 0.446 79.054283 0.764 81.069862 3.703 82.065132 15.279 84.081093 0.356 97.010773 1.231 99.026291 7.498 110.096451 30.407 122.040115 1.12 128.10704 18.982 139.001556 0.45 171.112961 11.21 176.087082 0.49 192.027893 1.771 220.008865 0.668 220.020599 0.419 220.059402 100.0 220.109253 0.69 END IONS BEGIN IONS TITLE=CCMSLIB00010145546 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145546 SCANS=15822 43.350399 1.593 43.352722 1.043 110.096413 11.033 128.107056 7.81 171.112976 100.0 173.52861 1.102 220.033722 0.933 220.059616 46.851002 390.12204 1.391 390.165253 70.636002 END IONS BEGIN IONS TITLE=CCMSLIB00010145547 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145547 SCANS=15823 40.249401 1.138 40.251537 0.86 41.038635 0.483 42.033882 6.784 43.029106 1.239 44.013157 0.449 44.049515 3.098 51.022942 0.475 52.018192 0.464 53.026001 0.242 53.038593 1.165 54.033817 1.03 55.017834 0.137 55.029068 0.168 55.05423 15.359 56.049469 0.744 57.044731 0.158 57.057301 0.592 57.069813 4.444 58.028759 0.152 58.065067 1.048 65.038536 6.682 66.033737 0.19 66.046364 1.32 67.029015 0.208 67.041611 1.144 67.054153 2.68 68.049423 1.952 69.03344 1.65 69.044647 0.472 69.069771 0.943 70.065048 15.098 70.067245 0.148 71.060318 0.148 75.022865 0.21 76.018089 0.246 77.038498 0.349 78.033714 0.23 79.028999 0.855 79.054161 1.075 80.036781 0.278 80.049408 0.831 81.044647 1.062 81.057251 0.754 81.069817 0.378 82.05249 0.427 82.065041 5.279 83.04908 0.324 83.06028 0.245 83.072884 1.073 84.044548 0.118 84.080681 0.184 85.064629 0.699 91.041702 0.142 91.054153 0.369 92.0494 6.026 93.044655 0.287 93.057236 13.175 94.065048 4.012 95.04908 1.188 95.060287 0.584 95.072868 0.576 96.044395 0.158 96.055534 0.585 96.068146 0.202 96.08062 4.572 97.063744 0.563 97.075974 0.312 97.088516 0.597 98.059937 2.959 98.071213 4.389 98.096321 20.377001 98.100098 0.193 102.033791 0.228 104.049416 0.331 105.044647 0.196 106.052467 0.172 106.065048 1.812 107.047737 0.983 107.060219 0.204 107.072868 2.315 108.055489 0.228 108.080681 15.401 109.075935 4.691 110.059937 2.141 110.071182 0.242 111.067863 0.503 111.091553 0.169 112.075531 1.607 118.052444 0.378 119.060272 5.417 120.044319 0.235 120.055588 0.729 121.063354 0.701 121.075981 0.733 123.079048 0.342 124.075691 0.171 124.086739 1.748 126.08577 0.448 126.091225 100.0 126.093521 0.133 126.096748 0.863 126.10009 0.944 126.10231 0.287 126.107735 0.435 126.113098 0.484 130.039749 0.219 133.06337 0.265 136.080612 0.187 136.086838 33.022999 136.091705 0.282 136.096313 0.365 138.102493 23.323999 138.104996 0.124 139.086624 0.145 141.102158 3.607 143.104889 0.24 143.117813 14.749 143.131271 0.248 146.071167 1.507 148.086838 2.957 149.713287 0.184 149.715973 0.601 149.718735 0.214 149.723083 0.123 149.727539 0.138 155.11792 1.002 160.086655 0.46 162.102631 0.58 164.082001 0.655 166.09758 0.185 173.516846 0.321 173.519836 0.296 173.522141 0.282 173.524353 0.415 173.532059 0.247 190.133987 1.137 202.134048 5.935 204.149719 5.305 208.14473 2.532 220.138031 0.161 220.144775 12.867 222.160324 31.223 362.148499 0.337 362.254425 54.640999 362.360657 0.437 END IONS BEGIN IONS TITLE=CCMSLIB00010145548 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145548 SCANS=15824 40.249401 1.913 40.251537 1.445 44.049347 0.666 55.054077 1.41 57.069656 5.526 58.064953 1.119 67.053871 0.637 69.033432 0.51 69.069565 0.941 70.064865 4.525 82.064857 2.017 85.064552 1.174 92.049149 0.958 93.057007 3.003 94.064865 2.25 96.080498 7.683 98.059753 2.619 98.096176 18.829 106.064903 0.893 107.072601 0.791 108.080513 11.096 109.07579 3.625 110.059776 1.63 112.075478 2.701 119.060089 3.752 124.086739 2.938 126.091148 100.0 126.100128 1.587 126.10231 0.482 126.107735 0.732 126.113098 0.813 136.086777 48.756001 136.096802 0.613 138.102463 16.381001 141.102158 6.062 143.104889 0.403 143.117767 15.445 143.131271 0.417 146.071136 2.532 148.086761 2.095 155.11792 1.685 160.086517 0.773 164.082077 1.101 173.516846 0.539 173.519836 0.497 173.532059 0.416 190.133987 1.91 202.13414 9.975 204.149857 8.916 208.14473 4.255 220.144897 14.826 222.160492 21.799 362.148499 0.567 362.254425 91.831001 362.360657 0.734 END IONS BEGIN IONS TITLE=CCMSLIB00010145549 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145549 SCANS=15825 44.049347 0.902 55.054016 1.911 57.069637 7.492 58.06493 1.517 67.053871 0.864 69.033432 0.691 69.069565 1.276 70.06485 6.135 82.064812 2.734 85.064514 1.592 92.049149 1.299 93.056976 4.071 94.064865 3.05 96.080467 10.416 98.059708 3.551 98.096146 25.527 106.064903 1.21 107.072601 1.073 108.08049 15.042 109.075768 4.914 110.059753 2.21 112.075417 3.662 119.060112 5.087 124.086647 3.983 126.091087 100.0 126.100433 1.257 136.086731 66.098 136.096954 0.83 138.102432 22.207001 141.102051 2.477 143.117691 11.051 146.071136 3.433 148.086761 2.84 155.117737 2.284 160.086517 1.048 164.081985 1.493 173.519836 0.674 190.133987 2.59 202.134079 12.979 204.149811 11.798 208.144501 2.056 220.144836 3.887 222.160507 5.342 END IONS BEGIN IONS TITLE=CCMSLIB00010145550 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145550 SCANS=15826 40.249401 2.083 40.251537 1.573 126.091194 28.162001 126.10231 0.525 141.102158 5.372 143.117783 7.357 155.118149 0.651 173.517441 0.587 208.144318 0.73 220.144592 3.269 222.160202 11.914 362.148499 0.618 362.254364 100.0 362.360657 0.799 END IONS BEGIN IONS TITLE=CCMSLIB00010145551 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145551 SCANS=15827 55.054279 0.435 57.069733 1.375 58.064983 0.728 70.064972 0.741 82.065025 0.515 85.064636 0.512 93.057152 0.668 96.080544 4.892 98.059914 0.822 98.096237 7.41 108.080589 3.857 109.075935 0.527 110.059807 1.081 112.075554 2.104 119.05999 0.72 124.087006 0.956 126.091179 100.0 126.099945 1.587 126.107735 0.732 126.113098 0.813 136.086838 34.474998 136.096573 0.387 138.102539 7.7 141.102173 6.062 143.104889 0.403 143.117813 15.445 143.131271 0.417 155.118042 1.623 164.082214 0.675 173.516098 0.421 173.532059 0.416 190.134003 0.94 202.134186 9.975 204.149902 8.916 208.144867 4.255 220.144974 14.826 222.160645 21.799 362.256317 3.086 END IONS BEGIN IONS TITLE=CCMSLIB00010145552 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145552 SCANS=15828 44.049347 0.902 55.054016 1.911 57.069637 7.492 58.06493 1.517 67.053871 0.864 69.033432 0.691 69.069565 1.276 70.06485 6.135 82.064812 2.734 85.064514 1.592 92.049149 1.299 93.056976 4.071 94.064865 3.05 96.080467 10.416 98.059708 3.551 98.096138 25.527 106.064903 1.21 107.072601 1.073 108.08049 15.042 109.075768 4.914 110.059753 2.21 112.075417 3.662 119.060112 5.087 124.086647 3.983 126.09108 100.0 126.100433 1.257 136.086731 66.098 136.096954 0.83 138.102432 22.207001 141.102051 2.477 143.117691 11.051 146.071136 3.433 148.086761 2.84 155.117737 2.284 160.086517 1.048 164.081985 1.493 190.133987 2.59 202.134079 12.979 204.149811 11.798 208.144501 2.056 220.144836 3.887 222.160507 5.342 END IONS BEGIN IONS TITLE=CCMSLIB00010145553 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145553 SCANS=15829 40.249401 2.083 40.251537 1.573 126.091194 28.162001 126.10231 0.525 141.102158 5.372 143.117752 7.357 155.118149 0.651 208.144318 0.73 220.144592 3.269 222.160156 11.914 362.148499 0.618 362.254303 100.0 362.360657 0.799 END IONS BEGIN IONS TITLE=CCMSLIB00010145554 PEPMASS=362.255 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=MCE-DRUG NAME=PHA-793887 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145554 SCANS=15830 55.054279 0.435 57.069733 1.375 58.064983 0.728 70.064972 0.741 82.065025 0.515 85.064636 0.512 93.057152 0.668 96.080544 4.892 98.059914 0.822 98.096237 7.41 108.080589 3.857 109.075935 0.527 110.059807 1.081 112.075554 2.104 119.05999 0.72 124.087006 0.956 126.091179 100.0 126.099945 1.587 126.107735 0.732 126.113098 0.813 136.086838 34.474998 136.096573 0.387 138.102539 7.7 141.102173 6.062 143.104889 0.403 143.117813 15.445 143.131271 0.417 155.118042 1.623 164.082214 0.675 173.516098 0.421 173.532059 0.416 190.134003 0.94 202.134171 9.975 204.149902 8.916 208.144867 4.255 220.144958 14.826 222.16066 21.799 362.256317 3.086 END IONS BEGIN IONS TITLE=CCMSLIB00010145555 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145555 SCANS=15831 46.060406 0.297 46.065189 100.0 46.069523 0.919 51.022961 0.398 63.022903 0.499 65.038551 0.456 75.022842 0.198 77.038673 0.504 78.046394 0.116 79.054306 1.281 83.029106 0.205 87.022858 0.204 89.038521 0.733 91.054291 16.605 95.049156 1.398 103.054276 0.471 105.044846 0.274 105.070023 0.579 107.029091 0.272 108.036865 0.193 109.044777 0.898 111.022911 0.151 113.039688 0.14 115.054222 4.445 116.049614 0.131 116.062134 0.305 117.069992 4.438 119.049072 0.116 122.015144 0.124 122.040001 0.428 124.055832 0.895 125.038574 0.113 128.06218 1.873 129.070038 5.466 131.085693 2.597 133.044769 0.788 134.040039 0.498 134.052521 0.201 135.047836 0.816 135.06044 0.89 136.055801 1.156 137.038513 0.117 140.049393 0.205 141.070114 1.558 142.065201 0.727 142.077698 0.546 143.08577 3.593 145.064941 0.396 146.040054 0.319 147.060669 1.066 148.055923 9.417 149.063705 0.525 149.712082 0.241 149.714874 0.545 149.717667 0.444 149.723618 0.156 150.034973 0.831 150.046463 0.149 150.071503 3.931 152.062576 0.558 153.070023 7.412 154.077866 3.154 155.085663 45.945999 157.044678 0.188 157.101334 1.154 158.04007 0.197 160.055786 0.612 161.038635 0.237 161.063614 1.496 162.071457 17.882 163.054565 0.432 164.049713 0.163 164.087204 0.276 165.070175 2.32 166.078094 2.634 167.085907 3.201 169.06488 0.169 170.05275 0.263 173.051102 0.149 173.517197 0.224 173.521942 0.189 173.523514 0.397 173.527359 0.325 174.046478 0.203 174.071777 3.69 175.07962 1.025 176.062302 0.136 176.087418 1.163 177.057373 0.105 178.066452 3.764 178.077911 0.298 179.085938 0.924 180.082169 8.615 181.044922 0.646 181.101532 1.898 182.052643 0.142 183.060562 0.223 184.055862 0.355 185.063736 0.76 186.071655 3.669 187.054657 0.12 188.049561 0.232 188.086975 0.319 189.070038 0.128 190.06514 0.337 192.082138 2.742 198.071701 9.15 199.079636 1.701 200.087418 0.991 209.064346 0.373 210.071945 1.582 211.079773 0.332 212.087494 13.187 222.072296 0.494 223.079697 2.462 224.087601 6.656 224.113007 0.246 225.095413 7.42 226.102722 0.28 236.087509 0.465 238.103134 1.813 261.101013 0.3 267.105286 0.357 268.112793 0.45 272.088562 0.413 273.095947 0.471 274.103546 0.668 275.110779 0.267 286.103424 1.812 287.111237 9.08 288.119141 3.683 289.127106 1.829 300.118988 1.192 301.126892 1.506 314.134094 0.343 316.150208 3.904 334.066711 0.508 334.160309 68.934998 334.235779 0.393 334.254608 0.497 379.21814 2.91 END IONS BEGIN IONS TITLE=CCMSLIB00010145556 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145556 SCANS=15832 46.060406 0.297 46.065189 100.0 46.069523 0.919 77.038773 0.504 79.054306 1.281 91.054291 16.605 95.049232 1.398 103.054283 0.471 105.044998 0.274 105.070023 0.579 115.054329 4.445 116.062134 0.305 117.069992 4.438 124.055832 0.895 128.06221 1.873 129.070053 5.466 131.085693 2.597 135.060623 0.522 136.055878 1.156 141.070114 1.558 142.065475 0.466 142.077698 0.546 143.08577 3.593 145.065048 0.396 147.060669 1.066 148.055923 9.417 149.063705 0.525 150.035019 0.355 150.071548 3.931 152.062576 0.558 153.070038 7.412 154.077896 3.154 155.085678 45.945999 157.101334 1.154 160.055984 0.508 161.063965 0.804 162.071533 17.882 164.087204 0.276 165.070221 2.32 166.078094 2.634 167.085907 3.201 173.517197 0.224 173.522659 0.361 173.52771 0.325 174.071777 3.69 175.07962 1.025 176.087418 1.163 178.066559 3.764 179.085983 0.924 180.082169 8.615 181.101532 1.898 185.06395 0.76 186.071655 3.669 188.086975 0.319 192.082138 2.742 198.071701 9.15 199.079636 1.701 200.087418 0.991 209.064346 0.373 210.071945 1.582 211.079773 0.332 212.087494 13.187 222.072296 0.494 223.079697 2.462 224.087601 6.656 224.113007 0.246 225.095413 7.42 226.102722 0.28 236.087509 0.465 238.103134 1.813 261.101013 0.3 267.105286 0.357 268.112793 0.45 272.088562 0.413 273.095947 0.471 274.103546 0.668 275.110779 0.267 286.103424 1.812 287.111237 9.08 288.119141 3.683 289.127106 1.829 300.118988 1.192 301.126892 1.506 314.134094 0.343 316.150208 3.904 334.066711 0.508 334.160309 68.934998 334.235779 0.393 334.254608 0.497 379.21814 2.91 END IONS BEGIN IONS TITLE=CCMSLIB00010145557 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145557 SCANS=15833 46.060406 0.529 46.065231 100.0 46.070011 0.738 77.038773 0.897 79.054306 2.28 91.054291 29.559 95.049232 2.489 103.054283 0.838 105.044998 0.488 105.070023 1.031 115.054329 7.912 116.062134 0.543 117.069992 7.901 124.055832 1.594 128.06221 3.335 129.070053 9.73 131.085693 4.624 135.060623 0.929 136.055878 2.058 141.070114 2.773 142.065475 0.83 142.077698 0.972 143.08577 6.397 145.065048 0.705 147.060669 1.897 148.055923 16.764 149.063705 0.935 150.035019 0.632 150.071548 6.997 152.062576 0.993 153.070038 13.194 154.077896 5.615 155.085693 81.790001 157.101471 2.054 160.055984 0.904 161.063965 1.432 162.071579 31.833 164.087204 0.492 165.070221 4.129 166.078094 4.69 167.085907 5.698 174.071777 6.569 175.07962 1.825 176.087418 2.071 178.066513 3.857 179.085983 1.644 180.081711 0.423 181.101517 3.379 185.06395 1.353 186.071655 6.531 188.086975 0.567 192.082153 4.881 198.071701 16.289 199.079636 3.028 200.087418 1.764 209.064346 0.664 210.071945 2.817 211.079773 0.591 212.087494 23.475 222.072296 0.88 223.079697 4.383 224.087601 11.849 224.113007 0.438 225.095413 13.209 226.102722 0.499 236.087509 0.828 238.103134 3.228 261.101013 0.534 267.105286 0.635 268.112793 0.801 272.088562 0.736 273.095947 0.838 274.103546 1.189 275.110779 0.475 286.103424 3.225 287.111237 16.163 288.119171 6.556 289.127106 3.256 300.118988 2.122 301.126892 2.681 314.134094 0.611 316.150482 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145558 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145558 SCANS=15834 46.065186 100.0 46.068882 0.919 155.085571 2.401 157.101151 0.351 162.071487 3.696 173.522659 0.361 173.52771 0.325 178.066559 2.329 180.082108 5.414 316.150238 1.145 334.066559 0.466 334.160126 68.934998 334.235382 0.393 334.254364 0.491 379.217987 2.91 END IONS BEGIN IONS TITLE=CCMSLIB00010145559 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145559 SCANS=15835 46.065163 100.0 46.067181 1.319 46.069992 0.924 155.085602 9.813 157.101257 1.224 162.071472 9.033 173.517197 0.25 178.066589 4.206 180.082214 9.628 181.101624 0.269 192.082108 0.685 288.118713 0.25 316.150085 4.363 334.066833 0.568 334.160461 76.761002 334.23645 0.276 334.254822 0.556 379.219238 0.451 END IONS BEGIN IONS TITLE=CCMSLIB00010145560 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145560 SCANS=15836 46.060406 0.529 46.065235 100.0 46.067017 2.231 46.070011 0.738 77.038773 0.897 79.054306 2.28 91.054291 29.559 95.049232 2.489 103.054283 0.838 105.044998 0.488 105.070023 1.031 115.054329 7.912 116.062134 0.543 117.069992 7.901 124.055832 1.594 128.06221 3.335 129.070053 9.73 131.085693 4.624 135.060623 0.929 136.055878 2.058 141.070114 2.773 142.065475 0.83 142.077698 0.972 143.08577 6.397 145.065048 0.705 147.060669 1.897 148.055923 16.764 149.063705 0.935 150.035019 0.632 150.071548 6.997 152.062576 0.993 153.070038 13.194 154.077896 5.615 155.085693 81.790001 157.101471 2.054 160.055984 0.904 161.063965 1.432 162.071579 31.833 164.087204 0.492 165.070221 4.129 166.078094 4.69 167.085907 5.698 174.071777 6.569 175.07962 1.825 176.087418 2.071 178.066513 3.857 179.085983 1.644 180.081711 0.423 181.101517 3.379 185.06395 1.353 186.071655 6.531 188.086975 0.567 192.082153 4.881 198.071701 16.289 199.079636 3.028 200.087418 1.764 209.064346 0.664 210.071945 2.817 211.079773 0.591 212.087494 23.475 222.072296 0.88 223.079697 4.383 224.087601 11.849 224.113007 0.438 225.095413 13.209 226.102722 0.499 236.087509 0.828 238.103134 3.228 261.101013 0.534 267.105286 0.635 268.112793 0.801 272.088562 0.736 273.095947 0.838 274.103546 1.189 275.110779 0.475 286.103424 3.225 287.111237 16.163 288.119171 6.556 289.127106 3.256 300.118988 2.122 301.126892 2.681 314.134094 0.611 316.150482 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145561 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145561 SCANS=15837 46.065186 100.0 46.067162 1.78 46.068882 0.919 46.070034 0.834 155.085571 2.401 157.101151 0.351 162.071487 3.696 173.522659 0.361 178.066559 2.329 180.082108 5.414 316.150238 1.145 334.066559 0.466 334.160126 68.934998 334.235382 0.393 334.254364 0.491 379.217987 2.91 END IONS BEGIN IONS TITLE=CCMSLIB00010145562 PEPMASS=379.218 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=MCE-DRUG NAME=Cebranopadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145562 SCANS=15838 46.065166 100.0 46.067181 1.319 46.068871 1.013 46.069992 0.924 155.085602 9.813 157.101257 1.224 162.071472 9.033 178.066589 4.206 180.082214 9.628 181.101624 0.269 192.082108 0.685 288.118713 0.25 316.150085 4.363 334.066833 0.568 334.160461 76.761002 334.23645 0.276 334.254822 0.556 379.219238 0.451 END IONS BEGIN IONS TITLE=CCMSLIB00010145563 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1061318-81-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145563 SCANS=15839 41.017773 0.139 41.026066 0.434 41.038586 0.291 41.269684 0.248 42.033882 2.652 43.054214 0.398 44.049458 3.535 49.245449 0.234 49.248314 0.14 51.022957 0.612 52.018211 0.27 52.03083 0.068 53.002201 0.15 53.038589 0.234 54.046432 0.947 55.017853 0.114 63.022919 1.726 64.030731 2.058 65.026001 0.38 65.038551 6.324 66.033813 0.41 66.046379 0.519 67.041611 0.211 67.054169 0.628 68.049431 0.318 71.085396 1.231 76.030701 0.094 77.038536 0.298 78.033791 0.133 78.046379 0.107 79.041656 0.057 79.054184 2.196 80.013077 0.104 80.036835 0.075 80.049438 0.342 81.03347 0.146 81.057243 0.054 81.069801 0.111 82.065125 0.158 90.033791 0.112 91.041618 2.531 91.054192 0.358 92.025665 0.1 92.036896 0.076 92.049423 24.733 92.052017 0.397 93.033455 0.272 93.057259 0.401 94.041267 0.431 94.065086 0.341 95.04911 1.617 96.044357 0.485 102.033852 0.065 103.041573 0.125 104.049438 0.093 105.033417 0.07 105.044708 0.224 106.065102 6.39 107.048653 0.661 107.072945 6.981 108.044312 0.104 108.057137 0.067 108.080734 2.328 109.028381 0.264 109.088646 0.103 110.060066 0.208 111.001144 0.068 111.044014 0.305 114.127716 5.692 117.057304 0.103 118.028603 0.062 118.065071 0.07 119.036537 0.193 120.04438 1.591 121.028381 4.33 121.039574 0.172 121.05217 1.039 122.036201 1.692 122.060013 0.159 123.044022 0.101 132.044708 0.175 134.060074 1.1 135.044037 0.815 135.067764 0.867 136.039368 0.168 136.051956 0.192 136.075699 9.064 137.083557 0.295 139.039001 0.22 148.039291 13.198 148.041977 0.106 148.046066 0.067 149.034546 0.437 149.040085 0.152 149.04715 22.301001 149.054199 0.176 149.701294 0.083 149.708313 0.115 149.713074 0.217 149.716003 0.355 149.719528 0.148 149.723557 0.109 149.732529 0.066 150.055008 3.95 151.062912 0.118 152.070892 0.178 162.055099 0.115 163.062973 0.09 164.038574 0.131 164.055511 0.081 164.060013 0.181 164.06311 0.293 164.070663 57.349998 164.078903 0.506 164.0811 0.101 164.083405 0.104 165.02298 0.269 165.025757 0.175 165.045364 0.513 165.052902 0.424 165.063171 0.068 165.067841 0.241 165.070755 0.598 165.078522 100.0 165.08287 0.07 165.086823 0.601 165.091446 0.15 165.111542 0.557 166.085114 0.164 167.038666 0.54 173.521484 0.097 173.523392 0.227 173.526703 0.075 176.028015 0.107 179.03894 0.17 181.019669 0.463 191.038879 0.279 193.054413 2.572 194.038269 0.067 196.043381 0.185 205.055542 0.137 246.171341 0.25 278.143829 1.321 282.100433 0.115 300.092743 0.134 330.102051 6.691 443.221771 10.207 443.275604 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010145564 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1061318-81-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145564 SCANS=15840 41.038471 0.196 41.269596 0.248 43.054085 0.226 44.049423 4.175 49.245449 0.276 49.248314 0.165 71.085342 1.454 92.049614 0.299 106.064888 0.27 107.072777 0.855 114.127724 6.723 122.036034 0.21 132.044708 0.207 134.060333 0.147 135.043945 0.151 135.067245 0.428 136.075745 1.149 137.083527 0.187 149.047363 0.541 150.055344 0.636 151.062912 0.14 152.070892 0.21 164.038574 0.155 164.070755 22.993 165.025757 0.207 165.045364 0.606 165.052902 0.501 165.078568 100.0 165.111542 0.658 166.085114 0.194 167.038666 0.638 173.522491 0.228 179.03894 0.2 181.019669 0.547 191.038879 0.329 193.054535 2.034 196.043381 0.218 205.055542 0.162 246.171341 0.295 278.143829 1.56 282.100433 0.136 300.092743 0.158 330.102142 7.902 443.221771 12.055 443.275604 0.192 END IONS BEGIN IONS TITLE=CCMSLIB00010145565 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1061318-81-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145565 SCANS=15841 41.038471 0.196 41.270458 0.248 43.054085 0.226 44.049362 4.175 71.085281 1.454 92.049614 0.299 106.064888 0.27 107.072777 0.855 114.127602 5.329 122.036034 0.21 132.044403 0.204 134.060333 0.147 135.043945 0.151 135.067245 0.428 136.075745 1.149 137.083527 0.187 149.047363 0.541 150.055237 0.636 151.062912 0.14 152.070755 0.174 164.038574 0.155 164.07074 22.993 165.025757 0.207 165.045181 0.606 165.078583 100.0 165.111282 0.605 166.084656 0.194 167.038712 0.638 179.039261 0.19 181.019699 0.525 191.03894 0.252 193.054703 1.484 282.100433 0.136 330.10376 0.429 END IONS BEGIN IONS TITLE=CCMSLIB00010145566 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1061318-81-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145566 SCANS=15842 49.245449 0.76 49.248314 0.453 114.128052 0.416 164.070511 2.451 165.078415 100.0 165.111664 0.68 193.054245 2.098 246.171341 0.811 278.143829 4.287 330.101898 7.632 443.221771 33.124001 443.275604 0.527 END IONS BEGIN IONS TITLE=CCMSLIB00010145567 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1061318-81-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145567 SCANS=15843 41.268505 0.202 41.270611 0.161 44.049583 1.64 71.085526 0.508 114.127808 6.905 132.044998 0.213 136.07579 0.235 150.055695 0.185 152.071014 0.216 164.07077 18.169001 165.045578 0.502 165.052902 0.515 165.078598 100.0 165.11174 0.676 166.085678 0.16 167.038605 0.562 173.522491 0.234 179.038651 0.206 181.019653 0.562 191.038834 0.338 193.05452 2.09 196.043381 0.224 205.055542 0.166 278.14386 0.175 300.092743 0.162 330.102142 8.116 443.221466 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010145568 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145568 SCANS=15844 44.262836 0.234 49.264442 0.133 50.01511 0.3 51.004116 0.265 51.022957 0.778 53.038609 0.332 54.033852 4.056 55.054329 0.358 57.013515 1.501 59.029179 0.161 63.022903 0.756 65.038544 0.784 68.994621 0.133 70.065147 0.398 74.015038 0.584 75.004028 0.499 75.022881 0.576 76.030685 0.494 77.019653 0.304 77.038528 0.789 78.033806 1.09 78.046364 3.269 79.054169 0.165 81.013458 1.859 83.029114 1.695 86.014992 0.236 87.022881 0.741 91.054192 1.97 95.049095 1.988 96.044357 0.834 98.015076 0.38 98.096336 1.144 99.004051 0.22 100.030609 0.203 101.019676 2.97 102.046349 5.726 103.054176 0.44 104.061974 0.374 105.013443 0.551 105.044662 0.278 107.029121 2.923 109.0448 0.222 110.015114 0.13 111.022919 0.214 115.054199 6.48 117.069801 0.826 119.049103 0.289 119.085449 4.173 120.036903 0.334 121.00724 0.161 122.01503 0.442 123.022911 0.191 125.019691 2.162 126.046349 2.217 127.035339 0.342 127.054176 9.668 128.056305 0.208 128.061996 37.445 128.064316 0.425 128.067505 0.288 129.044693 0.198 131.02916 3.965 133.044785 4.425 133.064651 0.266 135.047607 0.106 135.080505 0.312 137.038574 0.795 140.049484 0.123 145.026001 0.122 145.064743 16.976999 145.067276 0.159 146.052582 0.894 147.06044 0.145 149.019821 0.153 149.707306 0.206 149.712769 0.191 149.716125 0.614 149.717911 0.286 149.720627 0.295 149.728516 0.164 150.027603 0.39 151.028244 0.265 151.03537 31.052999 153.057159 0.236 154.065094 12.511 155.029083 0.467 155.060318 9.896 155.072891 10.234 156.036987 0.831 156.044327 0.252 157.044815 17.299 158.040009 0.687 159.041641 0.447 161.059631 0.331 162.027573 0.17 163.035507 0.321 164.043228 1.705 164.049408 0.127 169.045944 0.127 171.041672 0.315 172.036789 0.236 173.517471 0.304 173.520081 0.289 173.523468 0.493 173.525742 0.518 173.53067 0.379 174.071381 0.166 175.035522 0.691 176.030777 0.348 176.043503 0.233 177.036667 0.209 177.039322 0.227 177.041855 0.688 177.04393 0.589 177.046356 0.147 177.051086 100.0 177.058243 0.235 177.05986 0.624 177.062866 0.329 178.046371 1.485 178.054413 0.189 181.046005 0.259 182.033905 1.568 182.040054 0.306 182.06015 0.124 183.041733 8.52 183.048431 0.095 184.036942 0.104 184.05011 1.985 184.055801 1.718 185.0448 0.549 185.063492 0.123 191.041611 0.27 195.041687 0.448 196.037033 0.156 196.049515 0.796 197.04335 0.178 197.046692 0.364 197.048843 0.208 197.051758 0.12 197.057281 56.758999 197.065781 0.299 197.068008 0.354 198.052597 0.571 199.036865 0.307 202.046463 0.415 203.054214 1.144 204.062042 2.206 214.047653 0.276 215.067841 0.206 222.052826 0.327 223.060562 0.283 224.055588 0.231 224.068298 38.403999 224.081451 0.316 252.063141 38.813 262.068146 0.358 469.184387 4.788 END IONS BEGIN IONS TITLE=CCMSLIB00010145569 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145569 SCANS=15845 54.033829 1.148 55.054329 0.922 70.065147 1.027 98.096336 2.947 119.08548 3.619 128.062088 15.015 133.064651 0.684 135.080505 0.804 154.065216 2.788 155.072937 17.576 161.059631 0.852 164.043304 1.283 173.517471 0.784 173.520081 0.746 173.526337 1.335 173.53067 0.978 177.051239 97.410004 183.041809 12.187 184.051071 3.792 197.057404 39.615002 199.036865 0.79 204.062073 5.489 224.068329 45.862999 252.063141 100.0 262.068146 0.922 469.184387 12.337 END IONS BEGIN IONS TITLE=CCMSLIB00010145570 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145570 SCANS=15846 54.033829 1.179 55.054329 0.947 70.065147 1.054 98.096397 1.602 119.085579 2.281 128.062088 15.414 154.065216 2.862 155.072952 18.042999 164.043304 1.317 173.520081 0.765 173.526001 1.251 177.051239 100.0 183.041824 12.511 184.051071 3.893 197.05748 40.667999 204.062119 5.635 224.06842 32.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010145571 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145571 SCANS=15847 98.096298 2.947 119.08551 3.558 133.064651 0.684 155.072769 1.273 161.059631 0.852 173.517471 0.784 173.531342 0.864 177.051285 3.906 183.041702 2.184 197.057343 31.745001 199.036865 0.79 204.061874 1.073 224.068253 45.862999 252.063049 100.0 262.068359 0.777 469.183105 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010145572 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145572 SCANS=15848 98.096375 0.981 119.085388 3.921 135.080505 0.871 173.526642 1.447 173.530075 1.059 197.057312 4.768 224.068375 10.778 252.063232 100.0 262.067963 0.999 469.184448 13.366 END IONS BEGIN IONS TITLE=CCMSLIB00010145573 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145573 SCANS=15849 54.033829 1.179 55.054329 0.947 70.065147 1.054 98.096397 1.602 119.085579 2.281 128.062088 15.414 154.065216 2.862 155.072937 18.042999 164.043304 1.317 173.520081 0.765 177.051239 100.0 183.041885 12.511 184.051071 3.893 197.057465 40.667999 204.062119 5.635 224.06842 32.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010145574 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145574 SCANS=15850 98.096298 2.947 119.08551 3.558 133.064651 0.684 155.072769 1.273 161.059631 0.852 173.517471 0.784 177.051285 3.906 183.041702 2.184 197.057327 31.745001 199.036865 0.79 204.061874 1.073 224.068253 45.862999 252.063034 100.0 262.068359 0.777 469.183105 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010145575 PEPMASS=469.185 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=MCE-DRUG NAME=Mubritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 INCHI=InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ INCHIAUX=ZTFBIUXIQYRUNT-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145575 SCANS=15851 98.096375 0.981 119.085388 3.921 135.080505 0.871 173.530075 1.059 197.057312 4.768 224.06839 10.778 252.063202 100.0 262.067963 0.999 469.184296 13.366 END IONS BEGIN IONS TITLE=CCMSLIB00010145576 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145576 SCANS=15852 41.038639 0.115 42.033882 3.287 43.054268 0.043 44.049522 0.425 45.033516 0.281 49.130329 0.033 53.01342 0.021 53.038593 0.046 54.03381 0.052 55.041672 0.425 55.054279 0.017 56.049469 0.237 57.05714 0.032 58.065063 0.197 59.049068 0.408 68.04937 0.451 69.057304 0.014 69.069794 0.017 70.064995 7.5 70.068672 0.131 70.071892 0.136 70.0765 0.032 72.044258 0.065 72.081139 0.03 84.080635 2.279 84.086075 0.041 85.051964 0.069 86.059898 0.123 86.096283 0.727 87.067581 0.101 96.080643 0.054 102.091217 3.333 102.098778 0.039 112.0756 0.052 114.066727 0.136 114.072174 0.364 114.076881 0.015 114.083679 0.037 114.091164 100.0 114.094833 0.195 114.099106 1.749 114.105766 1.103 114.109741 0.951 114.115273 0.334 114.120499 0.196 114.125877 0.104 114.131287 0.062 114.136627 0.038 115.094475 0.076 134.093338 0.066 134.117554 13.046 134.127502 0.181 134.136368 0.123 134.141296 0.102 134.148041 0.034 149.059433 0.036 149.715515 0.124 149.718826 0.031 173.517136 0.04 173.52179 0.062 173.524628 0.064 173.52739 0.014 177.055634 0.034 205.050476 0.047 264.123962 0.788 280.15567 0.132 338.160309 0.047 426.942291 0.063 427.372742 0.052 427.82901 0.031 442.11557 0.027 442.187836 1.486 575.296326 0.069 END IONS BEGIN IONS TITLE=CCMSLIB00010145577 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145577 SCANS=15853 42.0341 0.084 45.033451 0.059 49.130329 0.033 55.041843 0.057 56.04945 0.155 57.05714 0.032 58.064999 0.187 59.049007 0.358 68.049278 0.302 70.064934 7.5 70.069206 0.131 70.071892 0.136 70.0765 0.032 72.044235 0.065 72.081139 0.03 84.080589 2.279 84.086075 0.041 85.051872 0.069 86.059883 0.123 86.096245 0.727 87.067581 0.101 96.080597 0.054 102.091187 3.333 102.098778 0.039 112.075562 0.052 114.066727 0.136 114.072174 0.364 114.091133 100.0 114.099197 1.749 114.105789 1.103 114.109741 0.951 114.115273 0.334 114.120499 0.196 114.125877 0.104 114.131287 0.062 114.136627 0.038 115.094475 0.076 134.093338 0.066 134.117554 13.046 134.127502 0.181 134.136368 0.123 134.141296 0.102 134.148041 0.034 149.059433 0.036 173.517136 0.04 173.522232 0.062 173.526123 0.062 177.055634 0.034 205.050476 0.047 264.123962 0.788 280.155762 0.132 338.160309 0.047 426.942291 0.063 427.372742 0.052 427.82901 0.031 442.11557 0.027 442.187836 1.486 575.296326 0.069 END IONS BEGIN IONS TITLE=CCMSLIB00010145578 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145578 SCANS=15854 114.091171 100.0 134.117584 20.698999 173.517136 9.002 END IONS BEGIN IONS TITLE=CCMSLIB00010145579 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145579 SCANS=15855 42.033955 0.108 45.033451 0.075 55.041687 0.073 56.04945 0.198 57.05714 0.041 58.064999 0.239 59.049011 0.459 68.049278 0.387 70.064934 9.61 70.069206 0.168 70.071892 0.174 70.0765 0.04 72.044235 0.083 72.081139 0.038 84.080589 2.921 84.086075 0.052 85.051872 0.089 86.059883 0.158 86.096237 0.931 87.067581 0.13 96.080597 0.069 102.091179 4.271 102.097977 0.05 112.075562 0.067 114.072182 0.467 114.091148 100.0 114.098984 1.777 114.105843 1.113 114.109795 0.9 114.115448 0.338 114.120415 0.182 114.125877 0.122 114.136925 0.048 115.094521 0.074 134.117569 1.915 149.059433 0.046 173.522232 0.08 173.526917 0.08 177.055634 0.043 205.050476 0.06 427.82901 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010145580 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145580 SCANS=15856 42.034382 0.043 59.048992 0.057 70.064941 0.621 84.080635 0.158 86.096336 0.059 102.091202 1.42 102.099762 0.032 114.066689 0.136 114.091118 100.0 114.099396 1.749 114.105728 1.103 114.109718 0.951 114.115074 0.334 114.120728 0.196 114.125771 0.104 114.130775 0.053 114.136284 0.033 115.094391 0.076 134.117569 10.112 134.127502 0.181 134.136536 0.082 134.141373 0.091 280.155792 0.096 338.160492 0.042 426.942291 0.063 442.187775 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010145581 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145581 SCANS=15857 49.130329 0.038 55.042122 0.037 70.064941 0.156 102.091202 0.513 114.06678 0.121 114.072159 0.398 114.091133 100.0 114.099174 1.653 114.10582 1.077 114.109726 0.938 114.115341 0.357 114.120285 0.173 114.125999 0.106 114.131721 0.073 115.094543 0.07 134.093338 0.078 134.117538 15.366 134.136246 0.145 134.14122 0.12 134.148041 0.04 173.52533 0.073 264.123962 0.928 280.155762 0.155 338.160156 0.056 427.372742 0.061 442.11557 0.032 442.187836 1.75 575.296326 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010145582 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145582 SCANS=15858 42.033955 0.108 45.033451 0.075 55.041687 0.073 56.04945 0.198 57.05714 0.041 58.064999 0.239 59.049011 0.459 68.049278 0.387 70.064934 9.61 70.069206 0.168 70.071892 0.174 70.073845 0.094 70.0765 0.04 72.044235 0.083 72.081139 0.038 84.080589 2.921 84.086075 0.052 85.051872 0.089 86.059883 0.158 86.096237 0.931 87.067581 0.13 96.080597 0.069 102.091179 4.271 102.097977 0.05 112.075562 0.067 114.072182 0.467 114.091148 100.0 114.098984 1.777 114.105843 1.113 114.109795 0.9 114.115448 0.338 114.120415 0.182 114.125877 0.122 114.136925 0.048 115.094521 0.074 134.117569 1.915 149.059433 0.046 173.526917 0.08 177.055634 0.043 205.050476 0.06 427.82901 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010145583 PEPMASS=575.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=KW-2478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145583 SCANS=15859 49.130329 0.038 55.042122 0.037 70.064941 0.156 102.091202 0.513 114.06678 0.121 114.072159 0.398 114.091133 100.0 114.099174 1.653 114.10582 1.077 114.109726 0.938 114.115341 0.357 114.120285 0.173 114.125999 0.106 114.131721 0.073 115.094543 0.07 134.093338 0.078 134.117538 15.366 134.136246 0.145 134.14122 0.12 134.148041 0.04 173.524658 0.073 264.123962 0.928 280.155762 0.155 338.160156 0.056 427.372742 0.061 442.11557 0.032 442.187836 1.75 575.296326 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010145584 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145584 SCANS=15860 42.03392 0.842 43.017849 0.625 44.049545 1.028 48.984028 0.249 51.02298 0.293 52.018215 0.217 53.013447 0.31 53.025967 0.296 53.038597 4.221 54.033859 2.286 56.049538 0.798 57.013519 1.816 57.044739 0.295 59.02916 0.579 59.049053 0.352 62.015102 0.51 63.022923 2.879 64.030724 0.224 65.038574 0.678 67.029037 0.161 67.041611 0.219 68.0494 0.239 69.033455 0.547 69.044724 0.643 71.060387 0.869 72.983925 1.977 74.015076 0.645 74.999611 0.39 75.022896 0.842 77.002174 2.911 78.033821 0.349 79.02916 0.164 80.036865 2.152 80.049438 0.468 81.044693 6.008 82.052567 0.234 83.029114 5.553 83.047775 0.265 88.018234 0.169 89.038551 6.523 90.033829 1.14 90.046387 2.799 92.049469 1.979 93.013443 0.232 93.044739 0.353 93.057281 0.466 94.021324 0.311 94.02874 0.618 94.039932 0.206 94.052605 0.161 95.048729 0.342 95.060371 0.359 96.044395 0.552 96.055611 1.084 97.039627 0.887 97.063431 1.099 98.015099 0.425 98.071236 2.237 98.99958 3.897 99.022919 7.913 100.018196 0.427 100.030762 0.376 102.033813 0.436 103.041626 0.7 104.049477 1.133 105.032166 0.372 105.044708 0.626 105.057304 0.285 106.039902 0.302 106.052513 0.754 107.02916 0.241 107.047783 0.309 107.060417 0.356 108.055634 2.395 108.983978 0.757 109.044762 15.275 110.052696 0.38 110.060097 0.283 113.03968 0.576 113.05983 0.898 114.033821 0.59 115.041573 0.19 116.036835 0.158 116.049477 0.339 117.033485 0.226 117.044708 2.872 118.041245 0.276 118.052544 2.225 119.029167 0.833 119.057945 0.178 119.060379 8.357 120.034538 0.188 120.036934 10.813 120.044411 2.982 120.055611 0.294 120.06826 0.927 121.039665 0.686 122.071327 0.326 123.035225 0.494 123.066498 2.286 125.015228 26.648001 125.023972 0.335 127.029121 0.228 129.044708 3.738 130.039993 0.34 130.052582 2.197 131.005814 1.937 131.036575 1.429 131.047806 2.948 131.060425 1.187 132.044464 0.703 132.055634 0.903 132.068207 0.574 133.039566 0.187 133.063431 1.121 134.059982 0.162 134.071289 0.567 134.999619 1.926 135.055298 2.557 137.039749 4.231 137.050949 0.172 138.047516 1.831 141.044754 0.326 142.052643 0.362 143.005905 0.837 143.047928 0.202 143.060425 0.515 144.055649 13.371 145.0215 0.468 145.039642 2.14 145.063461 1.917 145.076157 0.237 145.085953 0.637 146.047531 0.503 146.071274 2.354 147.035339 1.318 147.055313 6.734 148.063141 0.892 149.045792 0.177 149.082214 0.524 149.705154 0.227 149.714432 0.787 149.716431 0.789 149.721893 0.398 149.72818 0.248 153.010208 6.376 153.044739 0.395 154.039993 0.736 155.005829 16.002001 155.047852 0.287 155.060318 0.471 156.055634 1.995 156.068161 0.278 157.039658 0.305 157.063446 0.935 158.058594 0.219 158.071289 1.357 159.055222 0.411 159.066498 0.645 159.079025 0.233 160.050629 0.353 160.074432 0.541 161.05835 0.246 161.071136 0.294 161.082321 0.38 162.066315 1.824 163.005829 3.799 167.048096 0.218 168.055756 0.496 169.063583 0.477 169.076187 0.216 170.071411 5.225 171.055405 0.158 171.066635 2.665 171.079269 1.419 172.050705 7.908 172.074463 0.625 172.087051 0.372 172.999054 0.399 173.016647 20.914 173.034805 0.309 173.058548 1.834 173.082382 2.221 173.520538 0.527 173.523987 0.619 173.526047 0.424 173.52803 0.561 173.531601 0.336 174.066452 2.118 180.055786 1.215 181.011246 0.506 181.05101 0.545 181.063553 0.43 182.058853 0.738 182.071472 0.654 183.066727 1.95 183.079193 0.4 184.050766 0.337 184.074463 0.582 184.087067 0.523 185.082382 2.443 186.066376 0.68 186.077591 0.235 186.102554 0.17 187.061615 0.564 187.097977 0.346 188.069427 0.262 188.081619 0.175 189.077286 7.368 190.061218 4.798 191.026703 0.357 194.058701 0.465 195.066635 0.891 196.061951 0.794 196.074463 1.206 196.087311 0.243 197.046066 0.211 197.082321 18.327 198.06633 0.759 198.077545 0.537 198.090195 3.651 199.061691 0.872 199.074219 0.265 199.083084 0.343 199.085388 5.258 199.097946 0.526 200.069397 0.485 200.081985 0.636 200.093262 0.631 201.077301 25.112 205.051178 0.156 207.066757 0.767 208.0746 0.674 209.069946 0.509 209.082535 1.324 210.066437 0.947 210.077698 1.719 211.061707 0.471 211.085556 2.004 211.098221 0.217 212.069534 0.501 212.093521 0.228 213.077423 2.675 213.113937 0.17 214.072586 1.171 214.097946 0.238 214.108978 0.715 215.093018 2.357 217.014954 0.316 223.061691 0.702 223.085739 0.164 224.06955 1.292 224.093552 1.405 225.077438 17.16 225.088425 1.601 226.072525 0.635 226.085266 23.872999 226.096252 2.222 226.109055 0.785 227.080399 1.079 227.092941 2.724 228.088348 4.972 228.100922 0.24 237.064896 0.163 238.072891 0.869 239.093262 0.262 240.08844 2.269 240.101013 0.445 241.096008 0.204 241.108414 0.381 241.119812 1.996 242.103958 5.028 251.10434 2.163 252.088287 3.219 253.083496 0.708 254.091385 2.624 269.046417 0.661 269.097809 0.485 269.101166 0.372 269.114899 100.0 269.128571 0.283 269.131958 0.428 269.183533 0.607 441.123688 4.138 END IONS BEGIN IONS TITLE=CCMSLIB00010145585 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145585 SCANS=15861 43.017784 0.625 53.038464 1.322 59.049053 0.352 69.033455 0.547 71.060364 0.348 81.044533 1.986 89.038551 0.404 95.049438 0.342 98.07106 0.902 108.055573 0.369 109.044693 15.275 113.039619 0.443 113.05983 0.898 119.060257 0.706 120.036835 3.804 123.035164 0.35 123.066399 0.859 125.015175 20.49 125.023972 0.335 129.044357 0.441 131.005768 1.937 137.039764 4.231 138.047424 1.323 143.005966 0.562 144.055679 0.826 145.085953 0.637 146.071198 0.379 147.055298 1.654 149.082108 0.331 153.010254 5.58 155.005844 16.002001 162.066422 0.357 163.005966 1.285 170.071579 0.401 172.050888 2.03 172.999054 0.399 173.016678 20.914 173.058594 0.383 173.082977 0.497 173.52002 0.527 173.528458 0.561 173.531601 0.336 174.06691 0.468 181.011246 0.506 189.077301 3.229 190.061218 1.603 191.026703 0.357 197.082306 1.191 198.090408 1.427 199.061661 0.41 199.083084 0.343 201.077377 8.807 209.082962 0.462 211.085541 0.722 213.07756 0.979 214.072525 0.579 215.093002 1.035 217.014954 0.316 224.093903 0.517 225.07785 4.588 226.085693 8.138 227.092621 0.785 228.088654 1.941 238.073395 0.4 240.088852 0.991 241.119644 0.843 242.10408 2.011 251.104675 0.84 252.088516 1.344 254.091599 1.354 269.046417 0.661 269.11499 100.0 269.183533 0.607 441.123688 4.138 END IONS BEGIN IONS TITLE=CCMSLIB00010145586 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145586 SCANS=15862 43.017784 2.32 53.038464 4.905 59.049053 1.304 69.033295 1.757 71.060364 1.29 81.044533 7.367 89.038551 1.498 98.07106 3.347 108.055573 1.368 109.044647 56.672001 113.039619 1.645 119.060257 2.62 120.036835 14.114 123.035164 1.3 123.066399 3.186 125.015137 76.018997 125.023972 1.242 129.044357 1.638 131.005798 7.185 137.039658 7.322 138.047424 4.908 143.005966 2.085 144.055679 3.065 146.071198 1.406 147.055298 6.137 149.082108 1.229 153.010193 7.827 155.005829 59.368999 162.066422 1.326 163.005966 4.766 170.071579 1.487 172.050888 7.532 173.016708 3.648 173.058594 1.421 173.082977 1.844 173.527634 1.695 174.06691 1.737 181.011398 1.654 189.077301 11.98 190.061218 5.947 197.082306 4.417 198.090408 5.293 199.061661 1.522 199.083084 1.273 201.077377 32.674 209.082962 1.713 211.085541 2.679 213.07756 3.632 214.072525 2.147 215.093002 3.838 224.093903 1.919 225.07785 17.02 226.085693 30.193001 227.092621 2.913 228.088654 7.2 238.073395 1.483 240.088852 3.677 241.119644 3.129 242.10408 7.462 251.104675 3.116 252.088516 4.985 254.091599 5.024 269.115265 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145587 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145587 SCANS=15863 69.033546 0.396 109.044846 3.768 113.059944 0.52 125.015297 5.5 131.005707 0.814 137.039795 4.231 153.0103 5.58 155.005951 1.915 172.999191 0.399 173.016769 20.914 173.52002 0.527 173.53186 0.336 181.01123 0.506 191.026703 0.357 226.085541 0.342 269.046692 0.661 269.115051 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145588 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145588 SCANS=15864 69.033524 0.581 95.049438 0.363 109.044807 0.665 113.059769 0.953 125.015266 1.005 137.039764 1.501 145.085953 0.677 153.010208 1.649 155.00618 0.438 172.998886 0.367 173.016571 20.579 173.529129 0.595 173.531342 0.341 181.011108 0.44 217.014954 0.336 269.046143 0.657 269.114838 100.0 269.183533 0.644 441.123688 4.393 END IONS BEGIN IONS TITLE=CCMSLIB00010145589 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145589 SCANS=15865 43.017784 2.32 53.038464 4.905 59.049053 1.304 69.033295 1.757 71.060364 1.29 81.044533 7.367 89.038551 1.498 98.07106 3.347 108.055573 1.368 109.044655 56.672001 113.039619 1.645 119.060257 2.62 120.036827 14.114 123.035164 1.3 123.066399 3.186 125.015144 76.018997 125.023972 1.242 129.044357 1.638 131.005798 7.185 137.039658 7.322 138.047424 4.908 143.005966 2.085 144.055679 3.065 146.071198 1.406 147.055298 6.137 149.082108 1.229 153.010193 7.827 155.005844 59.368999 162.066422 1.326 163.005966 4.766 170.071579 1.487 172.050888 7.532 173.016708 3.648 173.058594 1.421 173.082977 1.844 174.06691 1.737 181.011398 1.654 189.077286 11.98 190.061218 5.947 197.082306 4.417 198.090408 5.293 199.061661 1.522 199.083084 1.273 201.077408 32.674 209.082962 1.713 211.085541 2.679 213.07756 3.632 214.072525 2.147 215.093002 3.838 224.093903 1.919 225.07785 17.02 226.085693 30.193001 227.092621 2.913 228.088654 7.2 238.073395 1.483 240.088852 3.677 241.119644 3.129 242.10408 7.462 251.104675 3.116 252.088516 4.985 254.091599 5.024 269.115295 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145590 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145590 SCANS=15866 69.033546 0.396 109.044899 3.768 113.059944 0.52 125.015366 5.5 131.005707 0.814 137.039871 4.231 153.010315 5.58 155.005951 1.915 172.999191 0.399 173.016815 20.914 173.52002 0.527 181.01123 0.506 191.026703 0.357 226.085541 0.342 269.046692 0.661 269.115082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145591 PEPMASS=441.124 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=MCE-DRUG NAME=Ravoxertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 INCHIAUX=RZUOCXOYPYGSKL-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145591 SCANS=15867 69.033524 0.581 95.049438 0.363 109.044807 0.665 113.059769 0.953 125.015266 1.005 137.039764 1.501 145.085953 0.677 153.010162 1.649 155.00618 0.438 172.998886 0.367 173.016632 20.579 173.529129 0.595 181.011108 0.44 217.014954 0.336 269.046143 0.657 269.114838 100.0 269.183533 0.644 441.123474 4.393 END IONS BEGIN IONS TITLE=CCMSLIB00010145592 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145592 SCANS=15868 41.026089 0.384 41.038651 4.167 42.033897 0.396 43.054295 0.054 44.049469 3.254 51.023014 0.075 52.687225 0.134 53.002045 0.273 53.038612 0.215 54.010071 0.115 54.033867 0.218 55.017864 0.077 55.05418 4.404 56.049461 14.702 56.052219 0.147 57.057102 0.124 58.065037 2.412 63.022953 0.111 65.038559 2.548 67.041641 0.148 67.054131 0.654 68.049461 0.108 69.057327 0.082 69.069756 8.027 69.07209 0.1 69.076279 0.139 70.064911 1.367 75.022888 0.055 80.049423 0.289 81.057251 0.165 82.065041 0.582 83.072914 0.066 83.085304 0.132 84.073898 0.11 84.080498 20.85 84.086388 0.587 84.089325 0.461 84.092178 0.192 85.088257 8.404 85.094353 0.176 85.097313 0.171 86.096085 0.661 91.054192 3.012 94.065071 0.055 95.049179 0.054 95.072945 0.052 97.088409 0.245 98.096298 1.323 99.022919 0.052 102.046303 0.063 103.017395 0.278 108.080925 0.051 110.096336 2.323 112.106194 0.176 112.108376 0.503 112.111992 100.0 112.115273 1.154 112.117828 0.271 112.120285 0.964 112.125755 0.748 112.129654 0.45 112.135231 0.22 115.054207 1.449 119.049118 0.066 121.028259 0.164 126.046379 0.069 137.059769 0.336 139.054214 0.113 140.062134 0.116 141.069916 1.247 147.044022 5.062 147.055328 0.459 147.057587 0.097 149.703552 0.054 149.706589 0.092 149.711273 0.075 149.715759 0.272 149.718307 0.127 149.721939 0.094 149.729187 0.094 150.046463 0.367 151.054306 0.083 152.062088 0.674 168.057114 0.511 169.064957 1.298 173.517548 0.16 173.523666 0.207 173.526367 0.106 173.528061 0.189 181.065033 0.212 184.034348 0.693 185.042191 0.325 195.026459 0.225 197.059814 4.567 212.029343 0.097 213.037125 2.213 223.021484 0.139 224.029388 0.167 225.055161 0.065 240.024399 0.147 241.032196 0.736 251.016418 0.079 252.0242 0.098 268.019196 0.095 269.027222 3.24 287.070496 0.137 332.068939 0.125 362.061493 0.181 474.173706 5.494 END IONS BEGIN IONS TITLE=CCMSLIB00010145593 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145593 SCANS=15869 41.038513 0.643 44.049328 4.071 52.687225 0.283 53.001995 0.576 55.054012 5.347 56.049271 8.074 56.052471 0.31 57.057102 0.261 58.06488 4.078 67.053955 0.698 69.069572 10.174 69.076279 0.294 70.064819 2.884 82.064835 0.441 83.085091 0.278 84.073898 0.232 84.080437 43.987999 84.086388 1.237 84.089325 0.973 84.092178 0.404 85.088257 17.729 85.094353 0.371 85.097313 0.362 86.096085 1.395 91.054016 0.304 97.088158 0.47 98.096092 1.178 103.017395 0.587 110.096107 1.317 112.111771 100.0 112.120285 2.033 112.125771 1.579 112.129654 0.95 112.135231 0.464 121.028183 0.347 147.0439 4.236 147.057587 0.204 173.517548 0.337 173.521851 0.372 173.52861 0.398 197.059692 1.546 213.036911 0.787 241.03244 0.494 269.027283 6.836 287.070496 0.289 332.068939 0.264 362.061493 0.382 474.173706 11.59 END IONS BEGIN IONS TITLE=CCMSLIB00010145594 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145594 SCANS=15870 41.038475 1.321 44.049332 8.359 53.001995 1.183 55.054008 10.978 56.049271 16.58 56.052471 0.637 57.057102 0.535 58.06488 8.374 67.053925 1.434 69.069572 20.889999 69.076279 0.604 70.064812 5.921 82.064827 0.905 84.073898 0.476 84.080437 90.321999 84.08638 2.541 84.089325 1.998 84.092178 0.831 85.088264 30.002001 85.094391 0.636 85.097298 0.641 86.096039 2.864 91.054016 0.623 97.088211 0.966 98.0961 2.418 103.017395 1.206 110.096092 2.704 112.111786 100.0 112.120323 1.946 112.125778 1.594 112.129608 0.949 121.028183 0.713 147.043961 5.258 173.517807 0.572 173.521851 0.763 197.059692 3.174 213.036911 1.616 241.03244 1.014 269.027283 7.569 287.070496 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010145595 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145595 SCANS=15871 52.687225 2.442 112.111694 35.215 173.516495 2.57 173.52861 3.438 474.173645 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145596 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145596 SCANS=15872 41.038601 0.281 44.049328 1.986 55.054024 2.139 56.049267 3.819 58.064877 2.597 67.054016 0.315 69.069572 6.426 70.064835 1.457 82.064857 0.222 83.085091 0.278 84.080437 22.364 84.086395 0.564 84.089317 0.519 85.088249 17.729 85.094322 0.371 85.097321 0.362 86.09613 1.375 97.088058 0.253 98.096085 1.14 110.09613 1.167 112.111763 100.0 112.12027 2.033 112.125763 1.579 112.129677 0.95 112.135231 0.464 147.043854 4.236 147.057587 0.204 173.518265 0.337 197.059662 0.267 269.027252 6.836 332.068939 0.264 362.061493 0.382 474.17395 2.307 END IONS BEGIN IONS TITLE=CCMSLIB00010145597 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145597 SCANS=15873 41.038475 1.321 44.049316 8.359 53.001995 1.183 55.053997 10.978 56.049255 16.58 56.052471 0.637 56.054012 0.518 57.057102 0.535 58.064865 8.374 67.053925 1.434 69.069557 20.889999 69.076279 0.604 70.064804 5.921 82.064827 0.905 84.073898 0.476 84.080421 90.321999 84.08638 2.541 84.089325 1.998 84.092178 0.831 85.088249 30.002001 85.094391 0.636 85.097298 0.641 86.096039 2.864 91.054016 0.623 97.088211 0.966 98.0961 2.418 103.017395 1.206 110.096077 2.704 112.111763 100.0 112.120323 1.946 112.125778 1.594 112.129608 0.949 121.028183 0.713 147.0439 5.258 173.521851 0.763 197.059692 3.174 213.036911 1.616 241.03244 1.014 269.027283 7.569 287.070496 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010145598 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145598 SCANS=15874 52.687225 2.442 112.111649 35.215 173.516495 2.57 474.17337 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145599 PEPMASS=474.173 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=MCE-DRUG NAME=raloxifene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145599 SCANS=15875 41.038601 0.281 44.04932 1.986 55.053997 2.139 56.049255 3.819 58.064877 2.597 67.054016 0.315 69.069557 6.426 70.064812 1.457 82.064857 0.222 83.085091 0.278 84.080414 22.364 84.086395 0.564 84.089317 0.519 85.088234 17.729 85.094322 0.371 85.097321 0.362 86.096085 1.375 97.088058 0.253 98.096085 1.14 110.09613 1.167 112.11174 100.0 112.120323 2.033 112.125763 1.579 112.129677 0.95 112.135231 0.464 147.043823 4.236 147.057587 0.204 173.518219 0.337 197.059662 0.267 269.027222 6.836 332.068939 0.264 362.061493 0.382 474.173615 2.307 END IONS BEGIN IONS TITLE=CCMSLIB00010145600 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145600 SCANS=15876 43.01778 24.959999 55.017628 5.942 55.053974 4.534 67.054039 16.662001 69.033249 10.37 69.069603 4.327 79.054001 13.19 81.069717 15.388 85.064514 16.599001 91.054085 13.529 93.069649 19.945 95.048988 13.714 95.085358 14.058 97.028191 14.979 97.064629 6.942 99.043877 4.484 101.023026 14.45 105.069717 33.612 107.048813 8.187 107.085274 11.033 109.064629 19.224001 111.043945 4.164 113.059486 5.246 115.05407 4.031 117.069618 6.402 119.085503 9.988 121.064682 58.174999 123.044083 3.919 123.080353 9.087 125.05986 5.399 128.062119 5.63 129.069672 4.781 131.08548 11.021 133.064758 18.771999 133.100815 4.322 135.08046 23.086 137.059631 8.718 141.06955 4.5 143.085571 21.459 145.064819 23.030001 145.1008 5.018 147.080399 79.356003 149.059784 5.273 149.698914 2.289 149.70256 2.837 149.70639 4.985 149.710876 5.731 149.713882 9.334 149.717377 10.226 149.72168 7.172 149.726379 4.78 149.730194 3.363 149.734024 2.012 149.737518 1.652 149.741302 1.918 151.075211 10.506 153.090881 7.577 155.069977 4.063 155.085587 9.85 157.101578 4.234 158.07254 9.814 159.080536 52.793999 161.059708 15.594 161.096222 20.398001 167.085602 5.112 169.064774 9.317 169.101334 4.611 171.080566 68.563004 173.096329 34.636002 173.52066 6.66 173.523727 7.366 173.527222 1.807 175.074997 2.793 179.070068 2.73 179.085846 7.828 181.101517 7.392 183.080887 5.292 183.116806 3.629 185.096313 25.735001 187.075394 26.75 187.112534 4.807 191.08606 3.655 192.093826 8.147 193.101791 7.726 195.08107 7.326 195.101608 3.844 195.11731 7.294 196.088638 6.444 197.079453 2.487 197.096512 21.084 197.132629 6.111 198.103943 6.211 199.112198 7.23 205.101959 7.824 207.117325 11.114 208.088928 12.389 209.096695 23.718 210.104645 15.727 211.112137 16.914 213.127716 47.251999 219.117828 6.054 220.089584 4.258 221.096786 12.43 221.132675 4.73 222.10434 12.477 223.112045 33.251999 224.120453 6.189 225.127777 27.079 230.110519 3.867 231.080856 4.041 233.097305 6.221 233.133133 6.258 234.105057 9.17 235.112411 23.304001 235.148438 3.615 236.120132 5.966 237.127701 14.551 239.088913 2.531 239.143219 6.167 241.122681 7.268 242.109787 4.538 243.117432 5.244 245.096832 11.411 246.105209 7.579 247.11264 6.083 248.120377 7.717 249.128281 11.275 250.136215 5.048 251.143463 11.092 253.122787 5.533 253.15889 13.44 259.112732 6.174 260.120392 17.5 261.127655 12.746 263.143433 13.865 265.158875 15.406 267.138336 6.258 275.143524 26.993 277.122864 5.872 278.131561 4.784 279.138489 14.531 281.153534 14.633 283.16922 11.033 293.154053 51.319 295.133148 6.145 297.14859 5.001 303.138275 18.969999 311.164642 35.477001 321.148712 69.721001 339.15918 100.0 341.155701 2.939 353.174927 7.376 357.170563 12.778 363.159454 5.431 381.17038 19.181999 399.180634 44.118999 405.209137 2.616 465.227814 11.389 483.238129 9.656 503.243774 3.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145601 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145601 SCANS=15877 43.017746 24.959999 55.017628 5.942 55.053974 4.534 67.054039 16.662001 69.033249 10.37 69.069603 4.327 79.053955 13.19 81.069717 15.388 85.064514 16.599001 91.054031 13.529 93.069649 19.945 95.04895 13.714 95.085358 14.058 97.028191 14.979 97.064629 6.942 99.043877 4.484 101.023026 14.45 105.069695 33.612 107.048813 8.187 107.085274 11.033 109.064606 19.224001 111.043945 4.164 113.059296 5.246 115.05407 4.031 117.069618 6.402 119.085503 9.988 121.064682 58.174999 123.044106 3.919 123.080353 9.087 125.05986 5.399 128.062164 5.63 129.069672 4.781 131.08548 11.021 133.064758 18.771999 133.100815 4.322 135.08046 23.086 137.059631 8.718 141.06955 4.5 143.085571 21.459 145.064819 23.030001 145.1008 5.018 147.080414 79.356003 149.059784 5.273 149.716202 7.805 151.075211 10.506 153.090881 7.577 155.069977 4.063 155.085587 9.85 157.101578 4.234 158.07254 9.814 159.080551 52.793999 161.059708 15.594 161.096222 20.398001 167.085602 5.112 169.064774 9.317 169.101334 4.611 171.080582 68.563004 173.096344 34.636002 173.52066 6.66 173.523743 6.81 175.074997 2.793 179.070068 2.73 179.085846 7.828 181.101517 7.392 183.080887 5.292 183.116806 3.629 185.096329 25.735001 187.075394 26.75 187.112534 4.807 191.08606 3.655 192.093826 8.147 193.101791 7.726 195.08107 7.326 195.101608 3.844 195.11731 7.294 196.088638 6.444 197.079453 2.487 197.096527 21.084 197.132629 6.111 198.103943 6.211 199.112198 7.23 205.101959 7.824 207.117325 11.114 208.088928 12.389 209.096725 23.718 210.104645 15.727 211.112137 16.914 213.127731 47.251999 219.117828 6.054 220.089584 4.258 221.096863 12.43 221.132675 4.73 222.10434 12.477 223.112091 33.251999 224.120453 6.189 225.127777 27.079 230.110519 3.867 231.080856 4.041 233.097305 6.221 233.133133 6.258 234.105057 9.17 235.112518 23.304001 235.148438 3.615 236.120132 5.966 237.127701 14.551 239.088913 2.531 239.143219 6.167 241.122681 7.268 242.109787 4.538 243.117432 5.244 245.097 11.411 246.105209 7.579 247.11264 6.083 248.120377 7.717 249.128281 11.275 250.136215 5.048 251.14357 11.092 253.122787 5.533 253.15889 13.44 259.112732 6.174 260.120636 17.5 261.127655 12.746 263.143433 13.865 265.158875 15.406 267.138336 6.258 275.143524 26.993 277.122864 5.872 278.131561 4.784 279.138489 14.531 281.153534 14.633 283.16922 11.033 293.154053 51.319 295.133148 6.145 297.14859 5.001 303.138275 18.969999 311.164612 35.477001 321.148712 69.721001 339.15918 100.0 341.155701 2.939 353.174927 7.376 357.170563 12.778 363.159454 5.431 381.17038 19.181999 399.180634 44.118999 405.209137 2.616 465.227814 11.389 483.238129 9.656 503.243774 3.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145602 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145602 SCANS=15878 43.017738 31.452999 55.017628 7.488 55.053974 5.713 67.054039 20.997 69.033249 13.067 69.069603 5.453 79.053955 16.622 81.069649 19.391001 85.064583 20.917999 91.054031 17.048 93.069649 25.134001 95.04895 17.282 95.085335 17.715 97.028191 18.875999 97.064629 8.748 99.043877 5.651 101.023201 7.077 105.069695 42.355999 107.048813 10.316 107.085274 13.904 109.064651 24.225 111.043945 5.247 113.059296 6.611 115.05407 5.08 117.069618 8.067 119.085503 12.586 121.064682 73.309998 123.044106 4.939 123.080353 11.451 125.05986 6.804 128.062164 7.095 129.069672 6.025 131.08548 13.888 133.064758 23.655001 133.100815 5.446 135.080429 29.091 137.059662 10.986 141.06955 5.671 143.085571 27.041 145.064819 29.021 145.1008 6.323 147.080505 100.0 149.059784 6.645 151.075363 12.526 155.085587 12.412 157.101578 5.335 158.07254 12.367 159.080612 66.528999 161.059784 19.650999 161.096237 25.704 167.085602 6.441 169.064774 11.741 169.101334 5.81 171.080673 86.400002 173.09642 43.646999 173.519867 7.998 179.085846 9.864 181.101517 9.315 183.080887 6.668 183.116806 4.574 185.096466 32.431 187.075699 26.110001 187.112534 6.058 191.08606 4.605 192.093826 10.266 193.101791 9.735 195.08107 9.232 195.11731 9.191 196.088638 8.121 197.096436 26.569 197.132629 7.701 198.103943 7.826 199.112198 9.111 205.101959 9.859 207.117325 14.005 208.088928 15.612 209.096725 29.889 210.104645 19.819 211.112244 21.313999 213.128067 59.543999 219.117828 7.629 220.089584 5.365 221.096863 15.664 221.132675 5.96 222.10434 15.723 223.112381 41.902 224.120453 7.798 225.128174 34.124001 230.110519 4.873 231.080856 5.092 233.097305 7.839 233.133133 7.886 234.105057 11.555 235.112686 29.365999 235.148438 4.555 236.120132 7.518 237.128052 18.336 239.143204 7.771 242.109787 5.718 243.117432 6.608 245.097 14.38 246.105209 9.55 247.11264 7.666 248.120377 9.724 249.128403 14.208 250.136215 6.361 251.143951 13.978 253.123169 5.615 259.112732 7.78 260.120636 22.052999 261.128174 16.062 263.14386 16.072001 265.159454 8.202 275.144012 18.099001 277.124115 4.915 278.131561 6.029 279.139404 6.324 293.155212 5.808 END IONS BEGIN IONS TITLE=CCMSLIB00010145603 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145603 SCANS=15879 43.017708 2.948 85.064354 8.516 101.022896 8.456 109.06456 3.883 135.080795 3.671 147.080154 13.226 151.074982 5.637 153.091507 3.76 155.070068 2.623 161.059937 2.51 161.09613 4.563 171.080429 5.933 173.095993 2.993 173.521408 6.66 173.523514 6.81 175.074997 2.793 179.070068 2.73 185.096359 8.379 187.075317 18.312 195.1017 2.815 197.079453 2.487 211.113159 3.851 213.127243 13.256 223.111877 29.149 225.12709 7.907 235.112091 4.815 237.127182 6.695 239.088913 2.531 239.142868 3.135 241.122131 4.856 251.143066 4.545 253.15889 10.551 261.127136 9.472 263.142761 7.473 265.15863 8.261 267.138092 3.792 275.143463 17.042 277.122925 5.046 279.138214 13.186 281.153717 11.654 283.168976 6.534 293.154083 37.631001 297.149475 3.917 303.138519 16.959 311.164673 35.477001 321.148773 63.321999 339.159241 100.0 341.155701 2.939 353.174774 7.376 357.170746 12.778 363.159698 5.431 381.170685 19.181999 399.180756 44.118999 405.209137 2.616 465.227692 11.389 483.238129 9.656 503.243774 3.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145604 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145604 SCANS=15880 43.017822 4.969 81.069984 5.26 85.064522 19.860001 95.085442 5.915 101.023033 20.316 109.064476 8.513 135.080383 11.205 137.059586 7.313 147.080246 31.232 149.716202 10.973 151.075195 14.772 153.090576 10.652 155.069916 5.712 159.080017 8.695 161.059479 10.521 161.096252 8.528 171.080154 18.264 173.096146 9.854 173.523987 8.649 185.0961 23.363001 187.075226 37.610001 195.101547 5.404 197.097061 5.499 211.111328 9.642 213.127426 41.119999 223.111984 45.499001 225.127411 21.528999 235.112274 10.153 237.127579 18.559 239.14357 5.012 241.123047 10.218 249.127975 6.411 251.14328 9.087 253.122467 7.779 253.15889 18.896999 261.127502 17.649 263.143372 19.493999 265.158752 21.66 267.138489 8.798 275.14328 37.951 277.121979 8.255 279.138428 20.43 281.153381 20.573999 283.169373 15.512 293.153931 72.152 295.133148 8.64 297.147919 7.031 303.138031 26.671 311.164551 44.792999 321.148651 98.024002 339.159119 100.0 353.175079 9.452 357.170349 16.989 363.15918 7.259 381.169983 20.061001 399.180267 22.469 465.228027 9.38 END IONS BEGIN IONS TITLE=CCMSLIB00010145605 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145605 SCANS=15881 43.017738 31.452999 55.017628 7.488 55.053974 5.713 67.054039 20.997 69.033249 13.067 69.069603 5.453 79.053955 16.622 81.069649 19.391001 85.064583 20.917999 91.054031 17.048 93.069649 25.134001 95.04895 17.282 95.085335 17.715 97.028191 18.875999 97.064629 8.748 99.043877 5.651 101.023201 7.077 105.069695 42.355999 107.048813 10.316 107.085274 13.904 109.064651 24.225 111.043945 5.247 113.059296 6.611 115.05407 5.08 117.069618 8.067 119.085503 12.586 121.064682 73.309998 123.044106 4.939 123.080353 11.451 125.05986 6.804 128.062164 7.095 129.069672 6.025 131.08548 13.888 133.064758 23.655001 133.100815 5.446 135.080429 29.091 137.059662 10.986 141.06955 5.671 143.085571 27.041 145.064819 29.021 145.1008 6.323 147.080505 100.0 149.059784 6.645 151.075363 12.526 155.085587 12.412 157.101578 5.335 158.07254 12.367 159.080612 66.528999 161.059784 19.650999 161.096237 25.704 167.085602 6.441 169.064774 11.741 169.101334 5.81 171.080673 86.400002 173.09642 43.646999 173.519867 7.998 179.085846 9.864 181.101517 9.315 183.080887 6.668 183.116806 4.574 185.096466 32.431 187.075699 26.110001 187.112534 6.058 191.08606 4.605 192.093826 10.266 193.101791 9.735 195.08107 9.232 195.11731 9.191 196.088638 8.121 197.096436 26.569 197.132629 7.701 198.103943 7.826 199.112198 9.111 205.101959 9.859 207.117325 14.005 208.088928 15.612 209.096725 29.889 210.104645 19.819 211.112244 21.313999 213.128067 59.543999 219.117828 7.629 220.089584 5.365 221.096863 15.664 221.132675 5.96 222.10434 15.723 223.112381 41.902 224.120453 7.798 225.128174 34.124001 230.110519 4.873 231.080856 5.092 233.097305 7.839 233.133133 7.886 234.105057 11.555 235.112686 29.365999 235.148438 4.555 236.120132 7.518 237.128052 18.336 239.143204 7.771 242.109787 5.718 243.117432 6.608 245.097 14.38 246.105209 9.55 247.11264 7.666 248.120377 9.724 249.128403 14.208 250.136215 6.361 251.143951 13.978 253.123169 5.615 259.112732 7.78 260.120636 22.052999 261.128174 16.062 263.14386 16.072001 265.159454 8.202 275.144012 18.099001 277.124115 4.915 278.131561 6.029 279.139404 6.324 293.155212 5.808 END IONS BEGIN IONS TITLE=CCMSLIB00010145606 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145606 SCANS=15882 43.017708 2.948 85.064354 8.516 101.022896 8.456 109.06456 3.883 135.080795 3.671 147.080154 13.226 151.074982 5.637 153.091507 3.76 155.070068 2.623 161.059937 2.51 161.09613 4.563 171.080429 5.933 173.095993 2.993 173.523514 6.81 175.074997 2.793 179.070068 2.73 185.096359 8.379 187.075317 18.312 195.1017 2.815 197.079453 2.487 211.113159 3.851 213.127243 13.256 223.111877 29.149 225.12709 7.907 235.112091 4.815 237.127182 6.695 239.088913 2.531 239.142868 3.135 241.122131 4.856 251.143066 4.545 253.15889 10.551 261.127136 9.472 263.142761 7.473 265.15863 8.261 267.138092 3.792 275.143463 17.042 277.122925 5.046 279.138214 13.186 281.153717 11.654 283.168976 6.534 293.154083 37.631001 297.149475 3.917 303.138519 16.959 311.164673 35.477001 321.148773 63.321999 339.159241 100.0 341.155701 2.939 353.174774 7.376 357.170746 12.778 363.159698 5.431 381.170685 19.181999 399.180756 44.118999 405.209137 2.616 465.227692 11.389 483.238129 9.656 503.243774 3.993 END IONS BEGIN IONS TITLE=CCMSLIB00010145607 PEPMASS=503.244 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=MCE-DRUG NAME=amcinonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 INCHIAUX=ILKJAFIWWBXGDU-MOGDOJJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145607 SCANS=15883 43.017822 4.969 81.069984 5.26 85.064522 19.860001 95.085442 5.915 101.023033 20.316 109.064476 8.513 135.080383 11.205 137.059586 7.313 147.080246 31.232 149.716202 10.973 151.075195 14.772 153.090576 10.652 155.069916 5.712 159.080017 8.695 161.059479 10.521 161.096252 8.528 171.080154 18.264 173.096146 9.854 185.0961 23.363001 187.075226 37.610001 195.101547 5.404 197.097061 5.499 211.111328 9.642 213.127426 41.119999 223.111984 45.499001 225.127411 21.528999 235.112274 10.153 237.127579 18.559 239.14357 5.012 241.123047 10.218 249.127975 6.411 251.14328 9.087 253.122467 7.779 253.15889 18.896999 261.127502 17.649 263.143372 19.493999 265.158752 21.66 267.138489 8.798 275.14328 37.951 277.121979 8.255 279.138428 20.43 281.153381 20.573999 283.169373 15.512 293.153931 72.152 295.133148 8.64 297.147919 7.031 303.138031 26.671 311.164551 44.792999 321.148651 98.024002 339.159119 100.0 353.175079 9.452 357.170349 16.989 363.15918 7.259 381.169983 20.061001 399.180267 22.469 465.228027 9.38 END IONS BEGIN IONS TITLE=CCMSLIB00010145608 PEPMASS=577.337 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=MCE-DRUG NAME=OLEANDRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 INCHIAUX=JLPDBLFIVFSOCC-XYXFTTADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145608 SCANS=15884 41.038631 7.623 43.017895 13.854 45.033543 19.155001 57.033524 7.217 59.049015 27.857 65.038551 4.183 67.054138 31.047001 69.033302 73.806999 71.049141 5.106 73.064758 2.735 79.054184 5.448 81.069839 4.355 87.043991 5.97 91.054207 8.137 93.06987 7.892 95.048988 26.846001 95.085442 3.989 105.069855 11.927 107.085457 5.542 109.101212 3.359 113.059547 100.0 117.069847 6.417 119.085449 7.09 121.101189 3.12 129.069901 6.344 131.085526 6.807 133.10112 4.657 143.085541 5.801 145.085846 70.650002 145.101181 7.044 147.116928 5.941 149.715836 21.584999 149.718201 5.857 155.085602 4.161 157.101074 3.58 159.116898 5.02 161.132553 4.476 169.101349 3.042 173.523621 13.741 173.526947 13.758 175.075485 5.114 177.091232 2.98 227.106949 3.05 229.122452 5.141 337.216431 15.044 355.226898 11.413 373.237854 30.391001 END IONS BEGIN IONS TITLE=CCMSLIB00010145609 PEPMASS=577.337 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=MCE-DRUG NAME=OLEANDRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 INCHIAUX=JLPDBLFIVFSOCC-XYXFTTADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145609 SCANS=15885 59.048897 25.166 67.05394 21.379999 69.033241 73.806999 95.048882 26.846001 113.05954 100.0 145.085846 70.650002 173.522766 12.908 173.526947 13.758 337.216339 8.273 355.227234 9.512 373.237946 30.391001 END IONS BEGIN IONS TITLE=CCMSLIB00010145610 PEPMASS=577.337 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=MCE-DRUG NAME=OLEANDRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 INCHIAUX=JLPDBLFIVFSOCC-XYXFTTADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145610 SCANS=15886 59.048897 34.097 67.05394 28.966999 69.033218 100.0 95.048859 36.373001 113.059387 24.243 173.526947 18.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010145611 PEPMASS=577.337 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=MCE-DRUG NAME=OLEANDRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 INCHIAUX=JLPDBLFIVFSOCC-XYXFTTADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145611 SCANS=15887 69.033264 60.407001 95.048851 21.701 113.059563 100.0 145.085876 76.93 173.522278 13.348 355.22699 9.097 373.238281 35.042 END IONS BEGIN IONS TITLE=CCMSLIB00010145612 PEPMASS=577.337 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=MCE-DRUG NAME=OLEANDRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 INCHIAUX=JLPDBLFIVFSOCC-XYXFTTADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145612 SCANS=15888 69.033257 68.032997 95.048943 23.025 113.05954 100.0 145.085831 70.650002 173.523193 12.908 337.216339 8.273 355.227448 9.512 373.237427 20.914 END IONS BEGIN IONS TITLE=CCMSLIB00010145613 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145613 SCANS=15889 40.807255 0.101 41.026104 0.058 41.038643 0.557 42.033897 7.803 46.041046 0.139 46.04332 0.153 50.015106 0.155 51.022953 1.167 53.038624 0.115 55.054234 6.882 56.049465 2.177 57.033459 0.276 57.069836 1.285 62.015087 0.122 63.0229 1.229 65.038544 11.486 65.040535 0.114 67.054222 0.234 68.049446 0.339 69.057381 0.041 70.065056 0.507 80.049446 0.046 81.069862 0.05 82.065025 0.291 84.073875 0.488 84.076492 0.091 84.08065 100.0 84.083038 1.207 84.085991 2.095 84.089607 1.687 84.092354 0.905 84.095833 0.426 84.099152 0.225 89.038536 0.055 91.054146 27.040001 91.056778 0.42 91.059967 0.135 91.067329 0.163 96.080864 0.044 98.096207 0.58 106.064964 0.28 108.080757 0.121 110.096367 4.493 112.111977 0.359 114.091164 0.439 115.054192 0.107 117.069855 0.155 118.064995 0.187 120.080673 0.493 149.711868 0.057 149.716354 0.232 149.718216 0.121 149.721085 0.04 170.154083 1.07 173.519012 0.089 173.52327 0.128 173.525497 0.127 184.119797 0.125 184.131271 0.442 184.138733 0.316 184.157104 0.068 184.159958 0.122 184.169724 69.282997 184.179489 0.183 184.188873 0.093 184.200485 0.443 184.208389 0.586 184.218979 0.19 196.112183 7.535 222.12793 0.475 296.201233 1.681 367.274414 5.531 END IONS BEGIN IONS TITLE=CCMSLIB00010145614 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145614 SCANS=15890 40.807255 0.101 42.033817 1.14 46.041046 0.139 46.043606 0.153 55.054066 1.342 56.049316 0.727 57.033417 0.276 57.069759 1.273 70.064857 0.179 82.064865 0.139 84.07386 0.488 84.080589 100.0 84.086029 2.095 84.089645 1.687 84.092354 0.905 84.095833 0.426 84.099152 0.225 91.054024 14.654 91.060471 0.135 91.067329 0.163 98.096207 0.58 106.064941 0.28 110.096291 3.535 112.1119 0.359 114.091164 0.439 117.06987 0.155 118.064888 0.187 120.080666 0.493 170.154083 1.07 173.519012 0.089 173.52536 0.127 184.119797 0.125 184.131271 0.442 184.138733 0.316 184.169724 69.282997 184.188873 0.093 184.200485 0.443 184.208389 0.586 184.218979 0.19 196.112198 7.535 222.127914 0.475 296.201202 1.681 367.274414 5.531 END IONS BEGIN IONS TITLE=CCMSLIB00010145615 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145615 SCANS=15891 42.033791 1.14 55.054066 1.342 56.049316 0.727 57.033344 0.276 57.069714 1.273 70.064857 0.179 82.064865 0.139 84.07386 0.488 84.080475 100.0 84.086205 2.095 84.0895 1.687 84.092194 0.905 84.095779 0.426 84.099098 0.225 91.053978 14.654 91.060471 0.135 91.067329 0.163 98.096207 0.58 106.064941 0.28 110.096184 3.535 112.111771 0.359 114.091164 0.439 117.06987 0.155 118.064888 0.187 120.080589 0.493 170.154037 1.07 184.169785 0.603 196.112183 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010145616 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145616 SCANS=15892 42.034153 0.158 46.041073 0.183 46.043545 0.176 57.033558 0.237 57.069988 0.408 84.080734 100.0 84.085747 1.684 84.090042 1.023 84.092575 0.955 84.095955 0.339 84.099266 0.16 91.054214 4.639 110.096519 1.973 112.112045 0.545 120.080635 0.809 170.154205 0.756 173.519012 0.15 184.131256 0.6 184.138779 0.407 184.169724 89.636002 184.200546 0.579 184.208435 0.753 184.218918 0.259 196.112198 12.653 222.127869 0.798 296.20108 1.074 367.274231 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010145617 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145617 SCANS=15893 40.807255 0.146 46.041027 0.2 46.043644 0.22 84.080765 21.773001 84.085732 0.367 84.092476 0.191 91.054382 0.453 110.096809 0.365 120.080971 0.263 173.52536 0.184 184.119797 0.18 184.131287 0.637 184.138702 0.456 184.169708 100.0 184.188873 0.134 184.200439 0.64 184.208344 0.846 184.21904 0.275 196.112198 5.914 222.127991 0.367 296.201263 2.426 367.274414 7.983 END IONS BEGIN IONS TITLE=CCMSLIB00010145618 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145618 SCANS=15894 42.033791 1.14 55.054066 1.342 56.049316 0.727 57.033344 0.276 57.069714 1.273 70.064857 0.179 82.064865 0.139 84.07386 0.488 84.080475 100.0 84.086205 2.095 84.0895 1.687 84.092194 0.905 84.095779 0.426 84.099098 0.225 91.053978 14.654 91.060471 0.135 91.067329 0.163 98.096207 0.58 106.064941 0.28 110.096184 3.535 112.111771 0.359 114.091164 0.439 117.06987 0.155 118.064888 0.187 120.080589 0.493 170.154037 1.07 184.169785 0.603 196.112183 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010145619 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145619 SCANS=15895 42.034153 0.158 46.041073 0.183 46.043545 0.176 57.033558 0.237 57.069988 0.408 84.08075 100.0 84.085747 1.684 84.090042 1.023 84.092575 0.955 84.095955 0.339 84.099266 0.16 91.05423 4.639 110.096519 1.973 112.112045 0.545 120.080635 0.809 170.154205 0.756 184.131256 0.6 184.138779 0.407 184.169724 89.636002 184.200546 0.579 184.208435 0.753 184.218918 0.259 196.112198 12.653 222.127869 0.798 296.20108 1.074 367.274231 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010145620 PEPMASS=367.274 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=MCE-DRUG NAME=bepridil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145620 SCANS=15896 40.807255 0.146 46.041027 0.2 46.043644 0.22 84.08078 21.773001 84.085732 0.367 84.092476 0.191 91.054382 0.453 110.096809 0.365 120.080971 0.263 184.119797 0.18 184.131287 0.637 184.138702 0.456 184.169708 100.0 184.200439 0.64 184.208344 0.846 184.21904 0.275 196.112198 5.914 222.127991 0.367 296.201263 2.426 367.274353 7.983 END IONS BEGIN IONS TITLE=CCMSLIB00010145621 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145621 SCANS=15897 41.026066 0.048 41.038651 0.067 42.033894 0.173 42.90456 0.186 42.906902 0.116 43.017967 0.112 44.905651 0.334 44.908215 0.231 50.015144 0.206 51.022964 0.738 52.030762 0.083 53.038612 0.373 58.277863 0.21 58.281052 0.179 62.015072 0.054 63.022919 0.318 65.038559 3.484 74.015038 0.11 75.022896 0.44 76.030708 0.301 77.038536 0.593 78.046364 2.366 79.054222 0.185 80.049438 0.081 87.022896 0.05 89.038536 0.358 90.046379 0.152 91.054199 18.129999 91.05674 0.232 91.058929 0.233 92.061996 0.466 93.057274 0.133 95.04911 1.55 96.044327 0.057 98.015106 0.098 99.023003 0.044 101.038536 0.124 102.046356 4.216 103.054214 1.315 104.049431 1.396 105.044685 0.21 105.06987 0.431 107.049103 0.257 109.064751 0.066 115.054214 5.601 115.056259 0.064 115.059029 0.058 116.062042 5.153 116.064301 0.088 117.057251 0.965 117.069901 2.433 118.065102 8.33 118.067131 0.113 118.069969 0.068 119.049149 0.262 119.067924 0.071 119.072945 12.36 119.075035 0.052 119.077972 0.101 119.085495 0.097 125.015228 0.247 126.046379 0.571 127.031227 0.094 127.054245 1.726 127.057076 0.049 128.062027 17.039 128.064148 0.075 128.067139 0.152 129.044693 0.206 129.069916 13.113 130.065109 0.049 130.077759 0.175 131.049164 1.448 131.062042 0.361 131.085526 61.346001 131.088303 0.336 131.091232 0.154 131.108597 0.454 131.114975 0.138 131.121628 0.091 132.056915 0.119 133.064804 0.259 137.015381 0.265 139.030975 0.975 141.069992 2.053 142.078018 0.245 144.057068 1.981 145.061356 0.045 145.06485 5.949 146.072708 6.367 147.08049 19.465 147.107681 0.121 149.700958 0.048 149.706619 0.105 149.709824 0.211 149.712189 0.083 149.713852 0.157 149.716904 0.206 149.720367 0.053 149.724808 0.115 149.731232 0.059 154.032242 0.047 154.041855 24.077999 154.049194 0.121 154.07164 0.189 155.060394 1.912 156.057449 0.258 157.064941 2.097 157.076096 12.952 157.087646 0.193 158.072891 0.28 159.049469 0.323 159.055756 0.17 159.070602 0.07 159.072739 0.194 159.080521 47.062 159.088226 0.131 159.090485 0.048 159.10527 0.308 159.111618 0.368 159.119888 0.125 168.057709 0.44 169.076523 0.121 172.052643 1.466 172.08844 0.235 173.517624 0.112 173.522705 0.154 173.525192 0.147 173.528122 0.13 174.090714 0.093 174.104599 0.136 175.112396 0.13 177.0914 0.176 179.070541 0.125 185.060028 0.178 187.075592 1.053 187.111816 0.322 204.078537 0.475 205.086151 5.054 207.101959 0.406 219.102112 0.126 231.10173 0.237 233.062576 0.373 233.095871 0.091 233.099579 0.186 233.103485 0.426 233.106644 0.315 233.110214 0.122 233.117523 100.0 233.160538 0.499 233.173019 0.639 233.188919 0.29 260.128693 0.164 386.152344 9.024 404.163025 15.472 404.288666 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010145622 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145622 SCANS=15898 42.90456 0.186 42.906902 0.116 43.017967 0.112 44.905651 0.334 44.908215 0.231 53.038685 0.223 58.277367 0.21 58.281052 0.179 79.054253 0.17 91.05423 13.646 91.059326 0.233 102.046364 0.1 103.054245 1.315 105.069901 0.431 115.054398 0.94 116.062126 2.815 117.05677 0.1 117.069939 2.433 118.065147 4.167 119.073029 7.215 127.031448 0.094 127.054512 0.339 128.062195 5.873 129.069962 13.113 130.077835 0.175 131.049225 1.448 131.062042 0.361 131.085571 61.346001 131.108597 0.454 131.114975 0.138 131.121628 0.091 133.064819 0.259 137.015549 0.145 139.030975 0.975 141.070023 2.053 142.078018 0.245 144.057098 1.981 145.064911 5.949 146.072739 6.367 147.080536 19.465 147.107681 0.121 149.709778 0.211 149.724976 0.112 154.041885 24.077999 154.07164 0.189 155.060516 0.726 156.057449 0.258 157.064941 2.097 157.076157 12.952 157.087646 0.193 158.072891 0.28 159.049469 0.323 159.055756 0.17 159.080566 47.062 159.10527 0.308 159.111618 0.368 159.119888 0.125 168.057709 0.44 169.076523 0.121 172.052643 1.466 172.08844 0.235 173.517624 0.112 173.521851 0.154 173.528122 0.13 174.090714 0.093 174.104599 0.136 175.112396 0.13 177.0914 0.176 179.070541 0.125 185.060028 0.178 187.075638 1.053 187.111771 0.322 204.078613 0.475 205.086304 5.054 207.101959 0.406 219.102112 0.126 231.10173 0.237 233.062576 0.373 233.117554 100.0 233.160538 0.499 233.173019 0.639 233.188919 0.29 260.128693 0.164 386.152344 9.024 404.163025 15.472 404.288666 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010145623 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145623 SCANS=15899 43.017967 0.182 53.038685 0.363 79.054253 0.277 91.05423 22.243 91.059326 0.38 102.046364 0.162 103.054245 2.144 105.069901 0.702 115.054398 1.532 116.062126 4.588 117.05677 0.163 117.069939 3.966 118.065155 6.793 119.073021 11.76 127.031448 0.153 127.054512 0.552 128.062149 9.574 129.069946 21.375 130.077835 0.285 131.049225 2.36 131.062042 0.589 131.085571 100.0 131.108597 0.741 131.114975 0.224 131.121628 0.148 133.064819 0.423 137.015549 0.236 139.030975 1.589 141.070007 3.347 142.078018 0.399 144.057098 3.229 145.064911 9.698 146.072739 10.379 147.080536 31.73 147.107681 0.198 154.041885 17.261999 155.060516 1.184 157.076157 21.114 157.087646 0.314 158.072891 0.457 159.049438 0.527 159.05574 0.278 159.080566 76.714996 159.105225 0.502 159.111771 0.6 159.119675 0.204 169.076523 0.197 172.08844 0.384 173.521652 0.227 173.528122 0.213 174.090714 0.152 174.104599 0.221 175.112396 0.212 177.09169 0.287 179.070541 0.205 187.07579 0.382 187.111694 0.418 204.078613 0.773 205.086288 8.238 233.117676 4.981 END IONS BEGIN IONS TITLE=CCMSLIB00010145624 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145624 SCANS=15900 58.277306 0.21 58.281094 0.179 91.054535 0.142 118.065086 0.318 119.073189 0.212 128.064102 0.145 129.070557 0.414 131.085617 3.949 139.030975 0.505 141.07016 0.145 145.064941 0.335 146.0728 0.546 147.080582 0.364 154.04187 24.077999 154.07164 0.189 156.057419 0.258 157.064911 2.097 159.0495 0.239 159.055771 0.159 159.080566 37.193001 159.105316 0.256 159.11145 0.305 159.120132 0.114 168.057602 0.44 172.052551 0.92 173.517624 0.112 177.090973 0.119 185.059875 0.178 187.075607 1.053 187.111832 0.322 205.086319 3.903 207.101913 0.406 219.101929 0.126 231.101364 0.133 233.117432 100.0 233.160538 0.499 233.172699 0.639 233.188919 0.29 260.128693 0.164 386.152008 3.761 404.162445 1.669 END IONS BEGIN IONS TITLE=CCMSLIB00010145625 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145625 SCANS=15901 42.90456 0.311 42.906902 0.194 44.905651 0.559 44.908215 0.388 58.277473 0.208 58.280983 0.184 131.085632 0.678 149.709778 0.353 149.724976 0.188 154.041931 20.285999 156.057495 0.377 157.065018 1.862 159.080688 8.247 168.057983 0.281 172.052704 2.457 173.522018 0.257 185.060196 0.271 187.075592 0.367 205.086487 0.712 207.102051 0.344 219.102295 0.195 231.101929 0.397 233.062576 0.624 233.117767 100.0 233.173553 0.646 386.152466 15.121 404.163086 25.926001 404.288666 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010145626 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145626 SCANS=15902 43.017967 0.182 53.038685 0.363 79.054253 0.277 91.05423 22.243 91.059326 0.38 102.046364 0.162 103.054245 2.144 105.069901 0.702 115.054398 1.532 116.062126 4.588 117.05677 0.163 117.069939 3.966 118.065155 6.793 119.073021 11.76 127.031448 0.153 127.054512 0.552 128.062149 9.574 129.069946 21.375 130.077835 0.285 131.049225 2.36 131.062042 0.589 131.085571 100.0 131.108597 0.741 131.114975 0.224 131.121628 0.148 133.064819 0.423 137.015549 0.236 139.030975 1.589 141.070007 3.347 142.078018 0.399 144.057098 3.229 145.064911 9.698 146.072739 10.379 147.080536 31.73 147.107681 0.198 154.041885 17.261999 155.060516 1.184 157.076157 21.114 157.087646 0.314 158.072891 0.457 159.049438 0.527 159.05574 0.278 159.080566 76.714996 159.105225 0.502 159.111771 0.6 159.119675 0.204 169.076523 0.197 172.08844 0.384 173.528122 0.213 174.090714 0.152 174.104599 0.221 175.112396 0.212 177.09169 0.287 179.070541 0.205 187.07579 0.382 187.111694 0.418 204.078613 0.773 205.086288 8.238 233.117676 4.981 END IONS BEGIN IONS TITLE=CCMSLIB00010145627 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145627 SCANS=15903 58.277306 0.21 58.281094 0.179 91.054535 0.142 118.065086 0.318 119.073189 0.212 128.064102 0.145 129.070557 0.414 131.085617 3.949 139.030975 0.505 141.07016 0.145 145.064941 0.335 146.0728 0.546 147.080582 0.364 154.04187 24.077999 154.07164 0.189 156.057419 0.258 157.064911 2.097 159.0495 0.239 159.055771 0.159 159.080566 37.193001 159.105316 0.256 159.11145 0.305 159.120132 0.114 168.057602 0.44 172.052551 0.92 177.090973 0.119 185.059875 0.178 187.075607 1.053 187.111832 0.322 205.086319 3.903 207.101913 0.406 219.101929 0.126 231.101364 0.133 233.117432 100.0 233.160538 0.499 233.172699 0.639 233.188919 0.29 260.128693 0.164 386.152008 3.761 404.162445 1.669 END IONS BEGIN IONS TITLE=CCMSLIB00010145628 PEPMASS=404.162 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=MCE-DRUG NAME=amibegron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1 INCHIAUX=RDJQCOBTKKAQAH-FPOVZHCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145628 SCANS=15904 42.90456 0.311 42.906902 0.194 44.905651 0.559 44.908215 0.388 58.277473 0.208 58.280983 0.184 131.085632 0.678 149.709778 0.353 149.724976 0.188 154.041931 20.285999 156.057495 0.377 157.065018 1.862 159.080688 8.247 168.057983 0.281 172.052704 2.457 185.060196 0.271 187.075592 0.367 205.086487 0.712 207.102051 0.344 219.102295 0.195 231.101929 0.397 233.062576 0.624 233.117767 100.0 233.173553 0.646 386.152466 15.121 404.163086 25.926001 404.288666 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010145629 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145629 SCANS=15905 41.038593 0.363 42.033844 9.973 43.054218 0.185 44.049503 1.257 45.033466 1.686 48.023636 0.661 48.026478 0.895 51.022949 0.576 53.038612 0.168 54.033829 0.182 55.041637 1.081 56.049381 4.985 57.057159 5.924 58.06501 1.76 63.022907 0.596 65.038536 6.629 68.049339 1.458 70.064987 26.288 70.067337 0.161 70.069351 0.418 70.071854 0.476 70.073883 0.293 71.072784 0.265 72.044273 0.326 72.080681 0.195 78.046425 0.115 84.080627 10.776 84.086182 0.24 85.05201 0.479 86.059853 8.596 86.09626 3.263 87.067657 12.275 87.073555 0.213 88.07547 0.771 89.038582 0.13 91.054108 16.666 91.056778 0.181 91.060181 0.191 95.049103 0.141 96.080566 0.257 100.075562 3.652 102.046394 0.196 107.085236 0.233 112.075623 0.381 113.038712 0.086 114.082642 0.103 114.086601 0.389 114.09124 100.0 114.09333 1.047 114.096008 0.693 114.099159 1.449 114.105652 1.005 114.109917 0.931 114.115059 0.303 115.054184 0.39 116.049492 0.164 116.061943 0.125 119.085213 1.019 128.061981 1.062 129.069839 0.427 135.080093 0.365 139.054092 0.234 140.049408 0.163 140.062057 0.115 141.057281 0.286 141.069702 0.25 145.064758 0.264 149.713455 0.203 149.715775 0.356 149.71785 0.143 152.061951 0.172 153.069839 0.29 154.065033 0.295 154.077881 0.102 155.060364 0.105 155.08551 0.277 156.080765 1.868 157.064713 0.286 164.062164 0.116 165.069916 0.609 166.065186 0.316 167.072891 0.336 168.056839 0.128 168.081024 0.979 169.064972 0.136 173.518387 0.266 173.521469 0.182 173.523911 0.327 173.526871 0.284 180.080902 0.136 182.096878 0.463 183.067963 0.095 183.080688 0.343 184.075882 4.431 184.112289 0.191 185.083633 0.828 191.072998 0.166 192.032608 0.365 194.09697 0.268 195.067886 0.154 209.083939 0.12 210.091644 4.202 211.099106 0.092 212.071838 0.188 212.10759 0.979 220.027802 2.737 238.038284 0.753 238.086426 0.4 262.074554 1.287 297.160431 0.29 300.139191 0.328 325.15567 0.936 432.22818 41.765999 432.36499 0.273 433.119507 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010145630 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145630 SCANS=15906 41.038551 0.363 42.033775 6.26 43.054161 0.185 44.049442 0.405 45.033428 1.686 48.023636 0.661 48.026478 0.895 55.041546 0.271 56.049355 4.985 57.057159 5.924 58.06496 1.76 65.038414 0.45 68.049263 1.458 70.064919 26.288 70.069351 0.418 70.071854 0.476 70.073883 0.293 71.072784 0.265 72.044235 0.326 72.080673 0.195 84.080582 10.776 84.086182 0.24 85.051971 0.479 86.059853 8.596 86.096222 3.263 87.067657 12.275 87.073555 0.213 88.07547 0.771 91.054031 16.157 91.060181 0.191 96.080566 0.257 100.075516 3.652 107.085236 0.233 112.075623 0.381 114.091187 100.0 114.099243 1.449 114.105652 1.005 114.109917 0.931 114.115059 0.303 119.085213 1.019 135.080093 0.365 156.080688 0.48 167.072769 0.255 168.081024 0.979 173.518387 0.266 173.527496 0.284 182.097076 0.463 183.081345 0.187 184.075958 4.431 184.112473 0.191 185.083694 0.828 192.032608 0.365 194.09697 0.268 210.091812 4.202 212.071838 0.188 212.107635 0.979 220.027802 2.737 238.038284 0.753 238.086426 0.4 262.074554 1.287 297.160431 0.29 300.139191 0.328 325.15567 0.936 432.22818 41.765999 432.36499 0.273 433.119507 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010145631 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145631 SCANS=15907 41.038551 0.61 42.033764 10.523 43.054161 0.311 44.049442 0.681 45.033421 2.835 55.041546 0.455 56.049339 8.379 57.057144 9.958 58.064949 2.958 65.038399 0.757 68.049255 2.452 70.064903 44.191002 70.069244 0.702 70.071846 0.8 70.073883 0.493 71.072739 0.446 72.04422 0.548 72.080673 0.328 84.080559 18.115 84.086182 0.404 85.051979 0.806 86.05983 14.45 86.096207 5.486 87.067627 17.976 87.073532 0.358 88.075401 1.074 91.054016 25.35 96.080528 0.432 100.0755 4.315 107.085236 0.392 112.07576 0.528 114.091187 100.0 114.099205 1.719 114.105759 1.142 114.109802 0.863 114.115158 0.342 119.085403 0.981 156.080688 0.807 167.072769 0.429 168.081009 1.646 173.528595 0.297 182.097 0.778 183.081345 0.314 184.075912 7.448 184.112473 0.321 185.083649 1.392 192.032608 0.614 194.09697 0.451 210.091766 5.674 212.107605 1.063 220.027725 4.601 238.038147 1.265 END IONS BEGIN IONS TITLE=CCMSLIB00010145632 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145632 SCANS=15908 48.023636 1.583 48.026478 2.142 70.064713 0.988 87.067413 0.973 91.053772 2.808 100.075142 0.929 114.090797 32.734001 114.099884 0.699 114.10466 0.516 119.084961 2.441 135.079865 0.873 173.518387 0.637 262.073914 2.14 297.159882 0.695 325.155029 0.57 432.228119 100.0 432.36499 0.655 433.119507 1.177 END IONS BEGIN IONS TITLE=CCMSLIB00010145633 PEPMASS=432.228 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=MCE-DRUG NAME=KX2-391 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145633 SCANS=15909 42.033802 2.498 45.03344 0.961 56.049385 2.16 57.057201 2.176 58.064987 0.947 65.03846 0.188 68.049294 0.521 70.064949 18.704 70.06958 0.206 70.071869 0.317 71.07283 0.247 72.04425 0.293 84.08062 8.349 85.051956 0.272 86.059898 4.439 86.096237 2.743 87.067688 12.275 87.073578 0.197 88.075523 0.771 91.054062 16.157 91.060181 0.191 96.080605 0.253 100.075562 3.652 112.075516 0.381 114.09124 100.0 114.099136 1.449 114.105797 1.005 114.109978 0.931 114.114998 0.303 119.085426 0.663 135.080414 0.247 168.08107 0.392 173.526825 0.284 182.097198 0.332 184.076035 3.341 185.08374 0.617 210.091843 4.202 212.071838 0.188 212.107666 0.979 220.027893 1.967 238.038544 0.391 238.086426 0.4 262.075012 1.287 297.161072 0.262 300.139191 0.328 325.155823 0.936 432.229675 1.409 END IONS BEGIN IONS TITLE=CCMSLIB00010145634 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145634 SCANS=15910 41.038685 0.346 42.033909 3.208 43.03735 0.312 43.054287 0.324 44.0495 0.5 45.033588 0.635 48.12262 0.354 48.125469 0.542 48.137894 0.351 51.022942 0.456 52.018219 0.099 53.00238 0.192 55.005669 0.21 55.008369 0.204 55.041622 0.396 56.049576 2.139 57.052868 0.187 57.057404 2.639 58.060699 0.377 58.065193 0.668 61.979187 0.147 62.015099 0.263 65.025948 0.135 65.038574 0.339 66.046371 0.218 68.0495 0.574 70.065147 11.022 70.069809 0.232 71.068527 1.995 71.072845 0.192 72.98391 0.793 75.022873 0.673 76.018089 0.224 76.030701 0.446 78.033813 0.129 79.041603 0.414 84.080833 4.307 85.084229 1.108 86.014999 0.345 86.060112 3.649 86.096466 1.118 87.010277 0.357 87.067963 5.54 87.099686 0.314 88.018135 0.565 88.030807 0.104 88.071243 0.772 88.076111 0.226 89.025932 0.164 91.047806 0.2 91.054283 7.123 92.049438 0.307 92.057655 2.395 95.049141 0.105 96.044319 0.192 96.983879 0.397 100.075844 1.481 101.002632 0.232 101.07917 0.331 102.033791 1.145 103.041603 2.075 104.049431 0.36 105.04464 0.153 112.01815 0.219 113.025925 2.089 114.033768 0.125 114.091377 40.278999 114.095963 0.242 115.041679 0.155 115.094833 11.257 116.037071 0.097 117.04464 0.14 119.085457 0.364 120.044357 1.753 120.983932 0.695 121.039665 0.098 121.979202 0.155 122.999611 0.212 123.994888 0.237 125.002708 0.157 128.01358 0.346 129.044708 7.883 130.039963 1.845 130.052551 5.924 131.036484 0.375 131.060364 0.695 133.05217 0.198 138.010529 8.282 139.005768 0.129 139.029083 0.901 140.03688 3.757 142.052536 0.218 147.055283 0.672 147.994843 13.509 147.998459 0.102 148.063248 0.178 149.711807 0.127 149.713669 0.36 149.716278 0.397 149.718826 0.242 149.720901 0.099 150.010498 0.166 152.013596 0.394 153.021545 0.176 156.055603 6.521 156.059464 0.096 157.039673 0.494 157.055817 0.151 157.063477 23.431999 157.067368 0.098 157.071014 0.167 158.047485 4.026 165.01358 0.147 165.02153 18.320999 166.005539 1.406 166.029388 0.279 168.080338 0.287 173.521759 0.252 173.524307 0.378 173.526962 0.151 173.531113 0.226 173.997986 0.102 174.066391 0.137 175.00592 2.036 176.013809 0.216 177.021667 0.26 184.050674 0.451 184.07608 1.301 185.058655 0.562 185.080429 0.839 191.024582 1.561 192.0224 0.135 192.028397 0.199 192.032425 22.608 193.016418 1.82 194.047806 0.346 210.091858 0.869 211.095261 1.292 213.111298 0.212 219.043793 0.24 219.977219 0.756 219.988083 0.399 220.007233 0.112 220.011246 0.146 220.014923 0.46 220.01741 0.509 220.027573 100.0 220.037521 0.251 220.040085 0.452 220.043625 0.146 220.068054 0.555 220.078094 0.684 220.092148 0.239 221.011597 0.158 238.038193 55.402 238.094254 0.276 262.008606 0.377 262.024414 0.271 262.057587 0.145 262.074432 54.084 262.139282 0.368 280.085388 16.027 326.158081 0.311 391.073425 0.355 433.06424 0.324 433.1203 24.656 433.232361 17.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010145635 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145635 SCANS=15911 41.038712 0.241 42.033966 1.743 43.03735 0.312 43.054283 0.203 45.033623 0.635 48.12262 0.354 48.125469 0.542 48.137894 0.351 53.00238 0.192 55.005272 0.21 55.008369 0.204 56.049587 2.139 57.052868 0.187 57.057404 2.639 58.060699 0.377 58.065216 0.668 65.038574 0.339 68.049568 0.574 70.065178 11.022 70.069809 0.232 71.068527 1.995 71.072845 0.192 84.080856 4.307 85.084229 1.108 86.060112 3.649 86.096504 1.118 87.067963 5.54 87.099686 0.314 88.071243 0.772 88.076111 0.226 91.047806 0.2 91.054283 7.123 92.057655 2.395 100.075844 1.481 101.07917 0.331 114.091438 40.278999 115.094856 11.257 119.085457 0.364 129.044983 0.542 130.052795 0.194 138.010986 0.337 156.055801 1.011 157.063736 7.684 165.02182 5.526 168.080338 0.287 173.52356 0.356 173.525986 0.31 173.531113 0.226 175.006546 0.238 177.021744 0.26 184.050629 0.451 184.07608 1.301 185.058807 0.562 185.080429 0.839 191.025085 0.249 192.032715 22.132 193.016281 0.372 194.047806 0.346 210.091858 0.869 211.095261 1.292 213.111298 0.212 219.043793 0.24 219.977219 0.756 219.988083 0.399 220.027802 100.0 220.068054 0.555 220.078094 0.684 220.092148 0.239 238.038284 55.402 238.094254 0.276 262.008606 0.377 262.024414 0.271 262.074493 54.084 262.139282 0.368 280.085388 16.027 326.158081 0.311 391.073425 0.355 433.06424 0.324 433.1203 24.656 433.232361 17.573999 END IONS BEGIN IONS TITLE=CCMSLIB00010145636 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145636 SCANS=15912 41.038712 0.241 42.03397 1.743 43.03735 0.312 43.054283 0.203 45.033627 0.606 53.00238 0.192 55.005272 0.21 55.008369 0.204 56.049591 2.139 57.052868 0.187 57.057404 2.639 58.060699 0.377 58.065201 0.668 65.038574 0.339 68.04953 0.574 70.065178 11.022 70.068489 0.192 70.069809 0.232 71.06855 1.995 71.072845 0.192 84.080856 4.307 85.084236 1.108 86.06012 3.649 86.096512 1.118 87.067978 4.334 87.099701 0.314 88.071213 0.6 88.076111 0.226 91.047806 0.2 91.054298 6.279 92.057663 2.31 100.075851 1.115 101.079262 0.21 114.091492 23.839001 115.094902 6.528 129.044983 0.542 130.052795 0.194 138.010986 0.337 156.055801 1.011 157.063736 7.684 165.02179 5.526 168.080338 0.287 173.525986 0.31 175.006546 0.238 177.021744 0.26 184.050629 0.451 184.07608 1.301 185.058807 0.562 185.080475 0.839 191.025085 0.249 192.03273 22.132 193.016281 0.372 194.047989 0.346 210.091949 0.682 211.095413 0.941 213.111298 0.212 219.043793 0.24 219.977173 0.756 219.987991 0.399 220.027817 100.0 220.068039 0.555 220.077957 0.684 220.092148 0.239 238.038315 55.402 238.094421 0.276 262.074799 7.331 280.085693 2.109 END IONS BEGIN IONS TITLE=CCMSLIB00010145637 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145637 SCANS=15913 48.12262 0.835 48.125469 1.281 48.137894 0.828 91.053741 0.677 114.09082 8.226 115.094322 2.275 119.085152 0.861 173.531113 0.534 220.027359 2.551 238.037369 1.628 262.074188 100.0 262.139038 0.868 280.085144 33.950001 391.073425 0.837 433.06424 0.766 433.1203 58.223999 433.232361 41.500999 END IONS BEGIN IONS TITLE=CCMSLIB00010145638 PEPMASS=433.119 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=MCE-DRUG NAME=Ulixertinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1 INCHIAUX=KSERXGMCDHOLSS-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145638 SCANS=15914 42.033955 1.106 45.033619 0.835 56.049583 1.154 57.0574 1.27 58.065243 0.476 68.049629 0.404 70.065178 10.511 71.068504 1.813 84.080849 4.351 85.084213 1.073 86.060104 2.253 86.096497 1.378 87.067955 7.278 87.09967 0.402 88.071274 1.014 91.054291 9.356 92.057655 3.145 100.075836 1.945 101.079117 0.435 114.091461 52.910999 115.094872 14.787 119.085861 0.367 157.063858 0.452 165.022324 0.346 173.52356 0.467 184.076096 1.225 185.080383 1.029 192.032578 2.157 194.047501 0.286 210.091782 1.141 211.095154 1.697 219.977295 0.717 219.988174 0.502 220.027771 100.0 220.068069 0.486 220.078262 0.711 238.038269 57.692001 238.09407 0.307 262.008606 0.495 262.024414 0.356 262.074677 71.045998 262.139526 0.447 280.085571 21.054001 326.158081 0.409 433.232208 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010145639 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145639 SCANS=15915 41.038647 2.27 44.049522 9.752 56.049503 1.236 59.049046 24.306 68.049438 2.009 75.022949 0.769 78.033752 1.332 83.060326 1.654 87.037979 1.312 87.0439 100.0 91.054192 1.728 94.028778 0.807 95.060417 0.715 96.04435 1.88 111.055244 3.33 112.039291 0.729 119.049141 1.788 121.044769 11.517 123.055275 1.261 124.039299 1.764 128.049438 2.267 129.044662 2.291 130.086151 29.426001 135.047745 1.202 136.050674 1.149 136.055725 1.115 146.060028 1.718 147.047791 1.106 148.055649 85.646004 148.058304 1.166 149.063522 94.252998 149.066147 0.812 149.699402 0.96 149.703156 1.119 149.706436 0.867 149.711884 2.134 149.713501 1.028 149.716064 6.075 149.718231 2.134 149.724533 1.537 149.730927 0.83 160.043137 1.535 163.066528 0.758 164.045547 9.378 165.053406 4.339 166.06105 0.698 166.066345 2.469 173.515091 1.526 173.522369 2.707 173.525894 2.37 173.528152 1.998 175.054138 0.987 175.06665 7.753 188.062073 0.711 190.077515 1.294 191.0616 1.063 313.109955 28.417999 353.141754 2.44 442.18924 3.151 END IONS BEGIN IONS TITLE=CCMSLIB00010145640 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145640 SCANS=15916 44.049427 1.227 59.048988 24.306 87.037979 1.312 87.043854 100.0 130.086151 29.426001 148.055466 10.848 149.063507 36.779999 164.045776 3.895 165.053513 1.727 173.515091 1.526 173.52179 2.642 173.528152 1.998 175.066452 2.016 313.110657 12.895 353.141754 2.44 442.18924 3.151 END IONS BEGIN IONS TITLE=CCMSLIB00010145641 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145641 SCANS=15917 44.049427 2.803 59.048992 55.507999 87.037979 2.995 87.043846 100.0 148.055466 24.773001 149.063522 83.994003 164.045776 8.894 165.053513 3.944 173.522003 6.033 175.066452 4.603 313.110596 8.18 END IONS BEGIN IONS TITLE=CCMSLIB00010145642 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145642 SCANS=15918 59.048992 7.421 87.043884 100.0 130.086182 13.781 149.06311 1.812 173.521561 2.585 313.110718 12.895 353.141754 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010145643 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145643 SCANS=15919 59.048969 5.613 87.043816 100.0 130.086121 58.067001 173.515091 3.011 173.528152 3.942 313.110535 9.36 442.18924 6.217 END IONS BEGIN IONS TITLE=CCMSLIB00010145644 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145644 SCANS=15920 59.048988 52.698002 87.043785 100.0 148.055359 42.457001 149.063431 97.110001 173.522476 49.161999 END IONS BEGIN IONS TITLE=CCMSLIB00010145645 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145645 SCANS=15921 87.043854 100.0 130.086136 12.041 173.521072 18.872 313.11087 17.23 END IONS BEGIN IONS TITLE=CCMSLIB00010145646 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Brivanib alaninate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 INCHIAUX=LTEJRLHKIYCEOX-OCCSQVGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145646 SCANS=15922 87.043747 100.0 130.086105 46.775002 173.528152 9.707 313.11087 8.625 END IONS BEGIN IONS TITLE=CCMSLIB00010145647 PEPMASS=457.152 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=MCE-DRUG NAME=PBTZ169 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] INCHI=InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 INCHIAUX=BJDZBXGJNBMCAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145647 SCANS=15923 41.038635 1.18 44.04953 19.284 50.793045 0.996 50.795887 1.077 53.038593 1.55 54.03384 0.606 55.054234 69.874001 55.056992 0.88 56.049473 1.139 58.065121 3.027 68.0494 1.35 69.044731 0.952 69.069801 6.901 70.065086 6.557 71.060242 1.891 84.080742 2.002 85.075905 0.982 87.043854 2.014 95.085304 1.332 97.075981 0.469 97.101112 30.455999 97.108643 0.913 134.00589 0.45 140.136871 0.636 140.143295 100.0 140.149643 0.7 140.156189 0.905 146.005905 0.789 148.021515 2.002 149.70369 0.645 149.711761 0.85 149.713181 0.46 149.715439 2.936 149.718933 1.814 149.726578 0.604 152.009064 0.437 157.013412 1.911 160.021515 0.497 166.158966 5.72 167.154236 5.062 168.068176 0.459 173.016907 1.28 173.029449 0.608 173.513947 0.866 173.516785 0.92 173.521561 0.871 173.524002 1.663 173.526077 1.343 174.037247 0.776 175.032532 2.536 175.990311 1.124 181.170044 6.536 181.987061 2.322 182.995026 0.531 185.044968 0.459 188.985611 0.965 200.98555 3.782 200.998032 0.453 201.048233 5.757 201.993622 0.548 202.006012 0.672 203.001205 1.951 208.003113 0.659 208.18132 1.124 208.998138 0.541 215.001083 0.596 216.009201 0.45 217.017075 1.25 228.009216 1.023 229.00441 2.549 229.016861 0.519 229.043457 0.532 232.027542 1.003 242.01236 1.098 242.024872 0.66 243.020218 1.249 244.027756 19.329 246.00705 0.6 255.019958 0.796 258.043213 2.698 260.022766 1.685 264.988281 1.063 269.035583 1.049 270.043427 24.76 272.022766 27.391001 276.017578 1.487 286.038422 4.305 288.017883 1.751 298.038452 71.320999 301.025391 1.012 302.03299 4.526 304.012238 7.309 314.03299 3.845 317.972168 0.927 318.004242 0.442 318.015381 26.548 330.027771 20.514999 344.030823 56.351002 457.151031 61.039001 END IONS BEGIN IONS TITLE=CCMSLIB00010145648 PEPMASS=457.152 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=MCE-DRUG NAME=PBTZ169 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] INCHI=InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 INCHIAUX=BJDZBXGJNBMCAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145648 SCANS=15924 44.049534 19.306999 50.793045 0.997 50.795887 1.078 53.038582 1.552 55.054241 60.970001 55.056992 0.881 56.049473 1.14 58.065121 3.031 68.049332 1.199 69.044762 0.954 69.069794 6.909 70.065086 6.565 71.060242 1.893 84.080742 2.005 85.075905 0.984 87.043854 2.016 95.085304 1.334 97.101105 30.493 97.108643 0.914 140.14325 100.0 140.156189 0.906 149.71965 1.816 166.158966 5.727 167.154236 5.068 173.513947 0.867 173.516785 0.921 181.170044 6.544 208.18132 1.126 232.027237 1.004 244.027542 3.265 258.043213 2.701 260.022858 1.687 264.988281 1.065 270.043488 10.273 272.022797 27.424999 276.017456 1.489 286.038422 4.31 288.017883 1.753 298.038483 71.407997 301.025391 1.013 302.032928 4.532 304.012207 7.318 314.03299 3.849 317.972168 0.928 318.01532 26.58 330.027771 20.540001 344.030823 56.419998 457.151031 61.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010145649 PEPMASS=457.152 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=MCE-DRUG NAME=PBTZ169 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] INCHI=InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 INCHIAUX=BJDZBXGJNBMCAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145649 SCANS=15925 44.04953 27.038 53.038582 2.173 55.054234 85.383003 55.056992 1.234 56.049473 1.597 58.065094 3.878 68.049332 1.68 69.044762 1.335 69.069794 9.676 70.065063 8.707 71.060249 2.651 84.080788 1.528 87.043983 1.324 95.085304 1.868 97.101082 42.702999 97.108643 1.28 140.14328 56.165001 149.71965 2.543 166.1586 1.456 167.154129 1.635 173.516785 1.289 181.17038 2.08 232.027237 1.406 244.027542 4.572 258.043213 3.783 260.022858 2.363 264.988281 1.491 270.043488 14.387 272.022736 38.405998 276.017456 2.085 286.0383 6.036 288.017914 2.329 298.038391 100.0 301.025391 1.419 302.032928 6.347 304.012115 10.248 314.03302 5.064 318.015167 9.106 330.02774 28.764999 344.030731 14.221 END IONS BEGIN IONS TITLE=CCMSLIB00010145650 PEPMASS=457.152 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=MCE-DRUG NAME=PBTZ169 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] INCHI=InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 INCHIAUX=BJDZBXGJNBMCAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145650 SCANS=15926 50.793045 1.631 50.795887 1.765 87.043671 2.985 140.143066 63.657001 140.156189 1.483 166.158768 6.477 167.154053 7.569 173.513947 1.419 181.169998 6.451 318.01532 11.911 344.030823 39.563999 457.151031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145651 PEPMASS=457.152 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=MCE-DRUG NAME=PBTZ169 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] INCHI=InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 INCHIAUX=BJDZBXGJNBMCAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145651 SCANS=15927 44.049538 14.068 55.054256 24.700001 58.065144 3.031 69.069786 3.802 70.065102 6.565 71.060234 1.698 84.080719 2.005 85.075905 0.984 87.043953 2.016 97.101128 25.591 140.143311 100.0 166.15918 5.727 167.154419 5.068 181.169998 6.544 208.18132 1.126 272.022888 15.708 286.038849 1.316 288.017883 1.753 298.038605 40.493 304.012451 3.047 314.03299 3.849 317.972168 0.928 318.015381 26.58 330.027802 7.23 344.030853 56.419998 END IONS BEGIN IONS TITLE=CCMSLIB00010145652 PEPMASS=376.188 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=MCE-DRUG NAME=1876467-74-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc2c(ccnc2-c2ccn[nH]2)c(-c2ccnn2C)c1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1 INCHIAUX=YBXRSCXGRPSTMW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145652 SCANS=15928 149.708328 4.809 149.71376 3.363 149.716156 13.825 149.718338 4.687 149.724518 4.873 149.731552 2.194 173.520615 6.258 173.522415 5.542 173.52533 6.879 205.076218 14.381 206.084381 7.765 208.087387 4.481 219.091736 4.076 231.07959 2.398 235.097137 4.907 247.098495 5.999 248.105072 6.28 249.113464 9.95 250.108719 4.608 263.128754 4.444 264.114624 7.808 274.109528 11.082 276.112396 3.596 276.124756 10.634 277.120209 31.724001 277.133209 2.791 288.125092 4.652 290.139862 8.079 291.129456 7.344 291.132935 9.428 318.146637 20.440001 376.188446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145653 PEPMASS=376.188 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=MCE-DRUG NAME=1876467-74-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc2c(ccnc2-c2ccn[nH]2)c(-c2ccnn2C)c1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1 INCHIAUX=YBXRSCXGRPSTMW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145653 SCANS=15929 173.520218 6.258 173.524582 6.879 206.084641 7.765 208.087387 4.481 235.097137 4.907 247.098679 5.999 248.104889 6.28 249.113327 9.95 263.128754 4.444 264.114624 7.808 274.109955 11.082 277.120667 16.667 288.125092 4.652 290.139709 8.079 291.129456 7.344 291.132935 9.428 318.147003 20.440001 376.188446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145654 PEPMASS=376.188 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=MCE-DRUG NAME=1876467-74-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc2c(ccnc2-c2ccn[nH]2)c(-c2ccnn2C)c1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1 INCHIAUX=YBXRSCXGRPSTMW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145654 SCANS=15930 173.520218 30.615999 173.524582 33.655998 206.084641 37.991001 208.087387 21.924999 235.097137 24.01 247.098679 29.351 248.104889 30.723 249.113327 48.679001 263.128754 21.743 264.114624 38.201 274.109955 54.216999 277.120667 81.541 288.125092 22.761 290.139709 39.528 291.129456 35.931999 291.132935 46.126999 318.147003 100.0 376.189697 62.830002 END IONS BEGIN IONS TITLE=CCMSLIB00010145655 PEPMASS=376.188 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=MCE-DRUG NAME=1876467-74-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1COCCN1c1nc2c(ccnc2-c2ccn[nH]2)c(-c2ccnn2C)c1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1 INCHIAUX=YBXRSCXGRPSTMW-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145655 SCANS=15931 173.524582 38.237999 206.084808 37.894001 208.087387 24.91 247.098633 33.347 248.105164 25.601999 249.112976 55.306 263.128754 24.704 264.114624 43.402 274.109833 61.598 277.120575 74.952003 288.124969 24.767 290.139679 44.909 291.129456 40.824001 318.146912 100.0 376.189209 49.344002 END IONS BEGIN IONS TITLE=CCMSLIB00010145656 PEPMASS=334.31 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=MCE-DRUG NAME=Domiphen [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 INCHI=InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 INCHIAUX=YXUPZGKORWTXID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145656 SCANS=15932 41.038612 2.236 42.033897 2.431 43.054203 1.333 44.049522 5.954 45.057388 0.742 46.065186 0.948 50.015171 0.738 51.022984 12.552 52.030777 0.381 53.038631 0.736 55.01791 0.4 56.049549 0.956 57.057343 1.025 57.069767 5.579 58.064987 30.504999 58.068356 0.78 62.015095 0.584 63.022934 4.829 65.038589 46.195 67.054237 0.441 70.065086 2.211 71.072952 0.525 71.085365 1.331 72.080681 24.610001 77.038574 7.354 78.046417 0.606 79.021126 0.626 91.05423 100.0 91.056786 1.096 93.06987 9.475 95.049133 18.759001 102.046425 0.361 103.054199 2.2 105.044739 1.162 121.010681 0.342 121.064789 14.653 149.712479 0.631 149.715622 0.978 149.718628 0.659 164.107254 2.867 166.122833 20.451 173.52092 0.696 173.52449 0.812 173.529739 0.577 214.25322 6.357 334.310669 28.591999 334.357758 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010145657 PEPMASS=334.31 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=MCE-DRUG NAME=Domiphen [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 INCHI=InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 INCHIAUX=YXUPZGKORWTXID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145657 SCANS=15933 41.038521 5.218 42.033829 2.792 43.054203 4.369 44.049412 6.208 57.069752 18.290001 58.064987 100.0 58.068356 2.557 70.06501 4.519 71.08532 4.363 72.080582 80.674004 79.021126 2.052 91.053993 5.184 93.069748 9.932 95.048981 5.204 103.0541 3.241 121.064697 9.516 164.107605 2.349 166.122894 7.168 173.520081 2.281 173.524399 2.433 173.529739 1.891 214.253952 2.341 334.310669 93.727997 334.357758 1.974 END IONS BEGIN IONS TITLE=CCMSLIB00010145658 PEPMASS=334.31 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=MCE-DRUG NAME=Domiphen [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 INCHI=InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 INCHIAUX=YXUPZGKORWTXID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145658 SCANS=15934 41.038521 5.218 42.033829 2.792 43.054203 4.369 44.049412 6.208 57.069748 18.290001 58.064983 100.0 58.068356 2.557 70.06501 4.519 71.08532 4.363 72.080582 80.674004 79.021126 2.052 91.053993 5.184 93.069748 9.932 95.048981 5.204 103.0541 3.241 121.064697 9.516 164.107605 2.349 166.122925 5.009 173.520081 2.281 173.524399 2.433 173.529739 1.891 214.253952 2.341 END IONS BEGIN IONS TITLE=CCMSLIB00010145660 PEPMASS=334.31 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=MCE-DRUG NAME=Domiphen [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 INCHI=InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 INCHIAUX=YXUPZGKORWTXID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145660 SCANS=15936 57.069759 24.952999 58.065002 95.873001 72.080597 100.0 121.064697 20.27 166.122879 28.749001 334.311615 45.528 END IONS BEGIN IONS TITLE=CCMSLIB00010145661 PEPMASS=334.31 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=MCE-DRUG NAME=Domiphen [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 INCHI=InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 INCHIAUX=YXUPZGKORWTXID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145661 SCANS=15937 43.054237 9.47 57.069778 16.728001 58.065018 100.0 72.080605 88.502998 93.069954 8.731 121.064789 9.762 173.529739 7.331 END IONS BEGIN IONS TITLE=CCMSLIB00010145663 PEPMASS=312.146 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=MCE-DRUG NAME=BI-409306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1 INCHI=InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) INCHIAUX=BZTIJCSHNVZMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145663 SCANS=15939 40.018265 1.042 41.038605 1.139 43.017864 4.557 43.029148 1.709 52.01823 0.592 53.002247 0.559 53.026112 0.182 54.033863 22.815001 55.02911 1.511 55.054211 10.473 57.02224 0.204 57.033474 0.593 57.06982 5.137 65.013428 0.183 65.038582 15.681 65.040642 0.211 67.005249 0.361 67.029068 3.027 67.054138 8.736 68.013077 4.349 70.039978 0.285 79.029053 0.475 79.041656 0.246 80.013069 0.291 82.039932 0.369 83.024025 0.171 84.055649 0.194 85.064697 2.728 90.03389 0.17 92.049477 4.899 93.008293 0.465 93.05722 0.193 94.039963 4.805 94.065163 0.167 95.023979 2.665 95.047768 0.202 96.04438 0.916 104.049454 1.178 109.050873 0.824 110.032532 0.206 110.034889 63.816002 110.038322 0.705 110.042542 0.611 110.057907 0.18 110.060013 27.093 110.062347 0.182 117.044739 0.363 118.052536 0.678 119.060379 22.127001 119.062988 0.2 119.067497 0.374 120.044388 12.12 122.034874 15.585 128.045471 4.338 128.0495 1.511 129.044785 0.97 130.065308 0.152 131.06041 2.876 132.044403 0.2 135.030151 0.309 135.055328 0.617 140.045456 1.687 142.052628 0.396 144.055695 0.21 145.039719 0.799 146.06015 0.747 147.055359 0.292 149.712936 0.207 149.715408 0.69 149.718338 0.428 155.060379 3.298 156.044388 0.818 156.055695 1.266 158.071472 0.548 163.050385 0.441 168.055756 0.345 169.076172 0.523 170.071457 0.188 172.087341 0.473 173.516388 0.423 173.52243 0.396 173.524384 0.384 183.055603 0.726 183.067383 0.616 184.050552 0.249 185.082367 5.185 194.092667 0.903 195.06665 0.321 196.050842 0.516 197.082291 0.218 210.077454 0.467 211.061768 7.063 212.082153 0.253 212.093384 0.463 223.062347 0.366 228.036423 0.417 228.070908 0.275 228.075089 0.459 228.077835 0.496 228.088364 95.287003 228.101929 0.637 228.10498 0.169 238.072693 0.711 239.080444 0.496 240.08844 42.455002 240.09964 0.176 240.10228 0.178 254.103745 0.335 258.098694 0.389 282.136871 0.349 312.060883 0.692 312.0784 0.557 312.146057 100.0 312.214264 0.512 312.230499 0.735 END IONS BEGIN IONS TITLE=CCMSLIB00010145664 PEPMASS=312.146 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=MCE-DRUG NAME=BI-409306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1 INCHI=InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) INCHIAUX=BZTIJCSHNVZMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145664 SCANS=15940 41.038605 1.139 43.017864 4.557 54.033871 2.46 55.054211 10.473 57.033474 0.593 57.06982 5.137 65.038521 1.244 67.029068 0.442 67.054138 8.736 68.013054 0.791 85.064697 2.728 92.049469 2.114 94.039932 2.149 95.023933 1.531 104.049477 0.391 109.050873 0.824 110.034866 63.816002 110.042542 0.611 110.059937 27.093 119.060356 21.931999 119.067497 0.374 120.04438 12.12 122.034851 15.585 128.045486 4.338 131.060425 2.716 140.045425 1.573 145.03978 0.799 155.060242 1.431 156.055786 0.412 158.071594 0.548 169.076157 0.523 172.087479 0.473 173.516388 0.423 173.522079 0.396 173.524719 0.339 183.06839 0.438 185.082352 5.185 194.092667 0.903 196.050903 0.516 210.077393 0.467 211.061783 7.063 212.093369 0.463 223.06279 0.366 228.036423 0.417 228.088486 78.612 240.088577 42.455002 254.103745 0.335 258.098694 0.389 282.136871 0.349 312.060883 0.692 312.0784 0.557 312.146057 100.0 312.214264 0.512 312.230499 0.735 END IONS BEGIN IONS TITLE=CCMSLIB00010145665 PEPMASS=312.146 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=MCE-DRUG NAME=BI-409306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1 INCHI=InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) INCHIAUX=BZTIJCSHNVZMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145665 SCANS=15941 41.038662 1.785 43.017929 7.141 54.033871 3.855 55.054272 16.412001 57.033512 0.921 57.069904 5.436 65.038589 1.949 67.029068 0.693 67.05423 13.427 68.013054 1.24 85.064796 1.612 92.0495 3.312 94.039978 3.368 95.023972 2.399 104.049477 0.613 109.050873 1.292 110.034904 100.0 110.059959 42.455002 119.060379 34.368 119.067497 0.585 120.044403 15.476 122.034882 24.422001 128.045502 6.798 131.060425 4.257 140.045425 2.465 145.039658 1.253 155.060242 2.243 156.055786 0.646 158.071594 0.858 169.076202 0.5 172.087479 0.742 173.516388 0.662 183.06839 0.687 185.082291 8.125 194.092575 0.99 196.050903 0.808 210.077393 0.731 211.061615 11.069 223.063248 0.574 228.088165 28.992001 240.088211 10.928 END IONS BEGIN IONS TITLE=CCMSLIB00010145666 PEPMASS=312.146 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=MCE-DRUG NAME=BI-409306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1 INCHI=InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) INCHIAUX=BZTIJCSHNVZMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145666 SCANS=15942 57.069969 0.388 67.054237 0.718 85.06485 1.052 110.035072 0.553 120.044617 0.332 173.524719 0.339 228.088455 49.117001 240.08847 28.561001 312.060883 0.692 312.0784 0.557 312.146057 100.0 312.214264 0.512 312.230499 0.735 END IONS BEGIN IONS TITLE=CCMSLIB00010145667 PEPMASS=312.146 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=MCE-DRUG NAME=BI-409306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1 INCHI=InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) INCHIAUX=BZTIJCSHNVZMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145667 SCANS=15943 41.038532 1.118 43.017792 4.935 55.054111 8.485 57.033436 0.755 57.069756 6.534 65.03833 0.56 67.054047 11.112 85.064598 3.47 92.049408 1.294 94.039688 0.517 95.023827 0.717 110.034798 45.763 110.042542 0.778 110.059875 15.212 119.06031 13.329 120.04435 15.417 122.034805 14.746 128.045425 1.929 131.06041 2.108 140.045425 1.797 145.040009 0.525 169.076126 0.666 173.522079 0.504 185.082443 5.12 194.092728 1.149 211.062119 4.411 212.093369 0.589 223.062302 0.439 228.036423 0.531 228.088593 100.0 240.088699 54.005001 254.103745 0.426 258.098694 0.495 282.136871 0.444 312.146881 2.295 END IONS BEGIN IONS TITLE=CCMSLIB00010145668 PEPMASS=508.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elacytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1 INCHIAUX=FLFGNMFWNBOBGE-FNNZEKJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145668 SCANS=15944 40.018269 3.852 42.03392 5.61 43.029156 0.829 44.013165 0.486 52.01823 11.775 55.017841 0.139 55.054131 0.174 67.029076 8.154 67.054024 0.17 68.013084 6.178 69.008354 0.301 69.044724 10.432 69.069649 0.215 71.023994 0.644 79.054024 0.131 81.069778 0.202 83.085167 0.152 94.039986 5.839 95.020378 0.14 95.023994 37.609001 95.026756 0.475 95.085373 0.273 112.032021 0.248 112.043221 0.131 112.045967 0.406 112.050491 100.0 112.054955 0.907 112.058212 1.013 112.064377 0.63 112.068405 0.535 112.073898 0.211 115.038826 0.184 121.101204 0.149 149.714645 0.487 149.717606 0.397 173.522781 0.296 173.526306 0.292 265.252838 0.521 397.296173 0.546 508.339844 0.427 END IONS BEGIN IONS TITLE=CCMSLIB00010145669 PEPMASS=508.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elacytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1 INCHIAUX=FLFGNMFWNBOBGE-FNNZEKJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145669 SCANS=15945 52.018238 0.22 55.017841 0.231 55.054131 0.289 67.028885 0.334 67.054024 0.283 68.013115 0.248 69.04451 1.263 69.069649 0.358 79.054024 0.218 81.069778 0.336 83.085167 0.253 94.039909 0.703 95.023796 4.043 95.085373 0.454 112.032021 0.412 112.050346 100.0 112.058022 1.685 112.064377 1.048 112.068405 0.89 112.073898 0.35 115.038826 0.306 121.101204 0.248 173.521973 0.492 173.526337 0.486 265.252838 0.867 397.296173 0.909 508.339844 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010145670 PEPMASS=508.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elacytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1 INCHIAUX=FLFGNMFWNBOBGE-FNNZEKJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145670 SCANS=15946 52.018238 0.239 55.017841 0.251 55.054131 0.314 67.028885 0.363 67.054024 0.307 68.013115 0.269 69.04451 1.371 69.069649 0.389 79.054024 0.236 81.069778 0.365 83.085167 0.275 94.039909 0.764 95.023796 4.39 95.085373 0.493 112.050339 100.0 112.058151 1.806 112.064354 1.05 112.068443 0.849 112.073875 0.346 121.101204 0.269 173.526337 0.528 END IONS BEGIN IONS TITLE=CCMSLIB00010145671 PEPMASS=508.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elacytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1 INCHIAUX=FLFGNMFWNBOBGE-FNNZEKJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145671 SCANS=15947 112.032021 0.458 112.050354 100.0 112.057846 1.65 112.064484 0.981 112.068222 0.779 112.073944 0.389 173.521133 0.403 265.252716 0.331 397.295746 1.008 508.339844 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010145672 PEPMASS=508.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elacytarabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1 INCHIAUX=FLFGNMFWNBOBGE-FNNZEKJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145672 SCANS=15948 112.050339 100.0 112.05806 1.685 112.064301 1.048 112.068512 0.89 112.073875 0.338 115.038826 0.306 173.522598 0.492 265.252869 0.867 397.296906 0.515 END IONS BEGIN IONS TITLE=CCMSLIB00010145677 PEPMASS=544.205 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=MCE-DRUG NAME=phosphoramidon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 INCHIAUX=ZPHBZEQOLSRPAK-XLCYBJAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145677 SCANS=15953 44.049572 0.808 44.239346 0.492 46.065228 0.354 57.044868 0.362 65.038635 0.221 84.080833 0.917 85.028481 0.374 86.096436 29.716999 86.101334 0.529 89.038712 0.28 90.046471 0.428 91.054283 1.415 93.057335 0.201 95.049141 1.251 98.00032 0.573 103.054298 0.432 105.069923 0.883 110.000259 11.148 111.043953 0.623 113.107414 4.176 115.054306 5.114 116.049538 0.699 117.057373 6.831 117.070045 0.173 118.065201 2.862 124.015923 2.173 130.065262 6.26 131.072968 0.23 132.080902 17.448 139.054367 0.335 140.049561 0.489 141.102402 6.49 142.065277 3.113 143.07312 0.999 144.080933 4.443 146.060211 8.7 149.70813 0.321 149.713791 0.583 149.715759 1.34 149.724808 0.335 149.731735 0.175 150.046661 0.194 156.080826 1.097 158.084152 0.887 159.091843 100.0 159.09964 0.193 159.122955 0.669 160.075943 1.992 163.054459 0.29 165.070007 0.217 166.06308 4.801 166.065399 0.42 167.073212 1.44 168.068497 0.285 168.081284 0.364 169.076355 6.514 170.060287 4.134 171.091888 1.078 172.075928 0.379 173.518311 0.61 173.521332 0.439 173.523407 0.773 173.526337 0.538 174.091034 0.36 178.065414 0.154 182.060028 0.577 183.092133 0.766 184.075912 1.328 187.086868 8.031 188.070847 12.611 191.073288 0.173 196.075699 2.225 198.092026 0.578 199.087494 0.47 201.10228 1.397 204.081039 0.298 205.076477 0.535 205.097321 4.226 206.084274 0.754 206.096863 0.175 210.091461 0.441 211.084457 0.752 221.068954 7.977 225.102692 0.589 226.122955 0.804 227.154999 1.066 235.084778 0.411 236.106903 1.189 237.139175 2.911 251.079666 0.48 252.102097 0.583 254.081238 0.441 254.165649 4.941 255.149704 0.786 269.128571 0.698 272.176361 18.363001 280.096985 0.435 282.160736 0.193 294.06427 0.759 294.206421 0.978 296.21991 0.593 300.171082 2.947 318.181458 1.547 334.132202 0.607 352.14212 21.461 380.137299 8.518 384.191895 0.85 398.147705 22.024 440.159607 0.422 464.158295 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010145678 PEPMASS=544.205 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=MCE-DRUG NAME=phosphoramidon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 INCHIAUX=ZPHBZEQOLSRPAK-XLCYBJAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145678 SCANS=15954 44.239346 0.492 46.065228 0.354 57.044868 0.362 84.080833 0.917 85.028481 0.374 86.09639 29.716999 86.101334 0.529 95.049141 1.251 98.000404 0.573 110.000252 11.148 111.043953 0.623 113.107414 4.176 115.054222 0.624 117.057404 0.739 118.065216 1.676 124.015938 2.006 130.065277 6.26 132.080933 17.448 141.102417 6.49 142.065338 2.214 143.073273 0.371 144.080933 4.443 146.060242 8.7 156.080826 1.097 158.084259 0.887 159.091827 100.0 159.122955 0.669 160.075989 1.992 166.063126 4.801 168.081284 0.364 169.076416 6.514 170.060242 2.62 171.091888 1.078 172.075928 0.379 173.518311 0.61 174.091034 0.36 182.060028 0.577 183.092133 0.766 184.075912 1.328 187.0867 3.498 188.070816 12.611 196.075699 2.225 198.092026 0.578 199.087494 0.47 201.10228 1.397 205.097046 4.226 210.091461 0.441 211.084396 0.752 221.068726 4.787 225.102692 0.589 226.122955 0.804 227.155029 1.066 236.106903 1.189 237.139175 2.911 252.102097 0.583 254.081238 0.441 254.16568 4.941 255.149811 0.786 269.128571 0.698 272.17627 5.977 280.096985 0.435 294.06427 0.759 294.206421 0.978 296.21991 0.593 300.170776 2.464 318.181274 1.547 352.141724 19.988001 380.137177 8.518 384.191895 0.85 398.147675 22.024 440.159607 0.422 464.158295 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010145679 PEPMASS=544.205 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=MCE-DRUG NAME=phosphoramidon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 INCHIAUX=ZPHBZEQOLSRPAK-XLCYBJAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145679 SCANS=15955 46.065228 0.354 57.044868 0.362 84.080833 0.917 85.028481 0.374 86.096458 29.716999 86.101334 0.529 95.049263 1.251 98.000404 0.573 110.000252 11.148 111.044098 0.623 113.107414 4.176 115.054222 0.624 117.057404 0.739 118.065216 1.676 124.015938 2.006 130.065308 6.26 132.080933 17.448 141.102417 6.49 142.065338 2.214 143.073273 0.371 144.080933 4.443 146.060242 8.7 156.080826 1.097 158.084259 0.887 159.091858 100.0 159.122955 0.669 160.075989 1.992 166.063141 4.801 168.081284 0.364 169.076416 6.514 170.060242 2.62 171.091888 1.078 172.075928 0.379 173.517838 0.61 174.091034 0.36 182.060028 0.577 183.092133 0.766 184.075912 1.328 187.087036 2.448 188.070908 12.611 196.075989 2.225 198.092026 0.578 199.087494 0.47 201.102371 1.397 205.097641 0.441 210.091461 0.441 221.069214 1.932 225.102692 0.589 226.122955 0.804 227.155029 1.066 237.139175 2.911 254.081238 0.441 254.16568 4.941 255.149811 0.786 272.176422 5.977 END IONS BEGIN IONS TITLE=CCMSLIB00010145680 PEPMASS=544.205 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=MCE-DRUG NAME=phosphoramidon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 INCHIAUX=ZPHBZEQOLSRPAK-XLCYBJAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145680 SCANS=15956 44.239346 2.235 86.095695 10.358 159.091064 11.41 173.518753 2.458 187.086258 3.64 188.069717 2.686 196.075043 4.655 205.096481 11.141 211.08371 2.865 221.068222 6.875 236.106873 3.679 252.101974 1.864 269.12796 2.477 272.175812 2.505 294.063751 3.447 294.206146 4.443 296.21991 2.692 300.170532 6.277 318.181305 7.023 352.141785 40.998001 380.137238 31.054001 384.192291 3.414 398.147766 100.0 440.159607 1.917 464.158295 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010145681 PEPMASS=544.205 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=MCE-DRUG NAME=phosphoramidon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 INCHIAUX=ZPHBZEQOLSRPAK-XLCYBJAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145681 SCANS=15957 86.096313 32.161999 95.048927 3.436 111.04377 2.429 130.065048 3.797 159.09166 42.82 166.063034 2.136 173.518417 2.611 187.086563 17.502001 188.07048 9.018 196.075729 7.929 201.102097 3.071 205.097305 21.143 211.084961 3.76 221.06868 23.948 236.106934 5.95 252.102173 2.915 254.165741 2.363 269.129059 3.494 272.176056 13.894 280.096985 2.176 294.065247 2.022 294.207092 1.916 300.170898 12.325 318.181213 6.012 352.141693 100.0 380.137115 42.613998 384.191528 4.251 398.147461 47.734001 END IONS BEGIN IONS TITLE=CCMSLIB00010145682 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145682 SCANS=15958 45.006649 0.112 45.764851 0.158 50.262913 0.038 50.765579 0.221 50.768089 0.189 51.02301 0.06 57.013573 0.182 59.029228 0.043 63.022972 0.603 65.038589 0.786 67.041611 0.033 77.038544 0.073 78.046463 0.06 79.054268 0.05 80.049484 0.259 81.013542 0.252 83.029167 0.945 86.01516 0.192 87.022972 0.993 88.030785 0.098 89.038612 0.622 90.046547 0.088 91.05426 0.154 92.0495 2.321 93.057365 0.663 94.065262 0.297 95.049133 0.227 98.015152 0.058 99.023026 0.035 104.0495 0.379 105.013573 0.27 105.05732 0.232 106.065224 1.015 107.029198 0.305 109.007385 0.068 109.044884 0.06 110.015167 0.309 111.023003 0.636 112.030823 0.045 113.03862 0.619 115.054298 0.304 117.069992 1.754 122.015167 0.122 123.023125 0.042 129.01358 0.179 129.044876 0.349 131.029221 0.206 133.044876 1.524 134.015198 0.105 135.02301 0.175 136.030899 0.064 137.038681 0.608 138.046494 0.075 144.037186 0.05 146.015152 0.042 146.052658 0.244 149.700592 0.04 149.708313 0.06 149.711411 0.054 149.713348 0.138 149.715881 0.216 149.719055 0.133 149.722473 0.069 150.046448 0.122 151.035461 0.27 152.062149 0.117 153.01358 0.064 155.029251 0.272 156.037018 0.036 157.044922 1.269 161.038712 2.753 162.046555 2.537 163.046234 0.069 163.054352 10.178 163.062317 0.077 164.043274 0.179 164.049606 0.107 164.06221 0.128 168.037216 0.097 168.965118 0.2 169.064911 0.105 170.052826 1.546 173.518005 0.073 173.521835 0.115 173.524338 0.128 173.527252 0.096 175.035553 0.247 176.062256 0.05 177.051163 0.188 177.057404 0.056 179.029373 0.622 180.037201 0.675 181.044998 4.062 182.052872 4.467 183.012146 0.075 183.022629 0.328 183.030304 0.231 183.042679 0.038 183.045456 0.068 183.048248 0.142 183.051102 0.342 183.053329 0.137 183.055634 0.037 183.060638 54.113998 183.069931 0.457 183.072922 0.17 183.075592 0.083 183.090668 0.228 183.098938 0.282 183.110214 0.118 183.975983 0.797 184.063995 0.053 184.066086 0.074 184.983826 1.158 186.047714 0.399 187.05455 0.036 188.043427 0.952 188.049652 0.053 190.065247 0.121 191.060623 0.061 191.073059 0.049 192.068298 0.111 192.080887 0.087 193.07608 0.089 197.020111 0.047 199.035507 0.187 200.043381 0.744 201.035629 0.129 201.040085 0.09 201.042358 0.045 201.051239 14.627 201.059631 0.043 201.062225 0.103 201.065384 0.035 201.070816 0.583 201.139206 1.467 202.059143 1.654 202.984512 0.08 203.009476 0.236 203.022491 0.764 203.031448 0.724 203.049225 0.074 203.052109 0.064 203.055649 0.263 203.057877 0.236 203.066971 100.0 203.0728 0.041 203.07576 0.083 203.078079 0.251 203.081177 0.119 203.102676 0.387 203.111923 0.689 203.124725 0.249 203.13765 0.156 204.038284 0.066 204.070236 0.085 204.080948 0.092 205.076477 0.305 206.097137 0.104 207.092026 0.384 208.099808 0.196 211.067078 0.246 218.071442 0.037 219.080032 0.221 219.091873 0.047 220.087845 0.559 222.103409 0.091 232.087418 0.328 233.09523 0.854 234.103195 1.468 246.103241 0.111 247.110825 0.152 248.118774 0.381 258.102722 0.036 285.015656 0.128 286.010498 0.134 297.00351 0.138 297.997894 0.165 298.134033 0.087 308.119202 0.249 309.113678 0.108 309.122894 0.099 311.130463 0.09 312.013702 0.562 323.129089 0.078 325.145233 3.823 326.147705 0.035 326.152069 0.157 385.207947 0.127 389.040833 0.073 405.072174 5.405 405.20929 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010145683 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145683 SCANS=15959 45.006649 0.112 45.763779 0.102 45.766193 0.074 50.765068 0.221 50.768089 0.189 65.038635 0.666 80.049484 0.259 90.046547 0.088 91.054352 0.154 92.049538 2.321 93.057396 0.663 94.065262 0.297 95.049232 0.077 104.049553 0.379 105.057358 0.232 106.065224 1.015 115.054314 0.304 117.07 1.754 129.044891 0.349 149.719376 0.102 163.054825 0.092 168.965118 0.2 170.053238 0.317 173.518005 0.073 173.521011 0.115 173.524078 0.112 173.527664 0.096 182.053192 0.126 183.012146 0.075 183.022629 0.328 183.030304 0.231 183.060806 42.005001 183.090439 0.228 183.098938 0.282 183.110214 0.118 183.976089 0.797 184.066086 0.074 184.983826 1.158 188.043655 0.393 192.080887 0.087 193.075989 0.089 201.035217 0.129 201.051498 8.453 201.070572 0.583 201.139206 1.467 202.059311 1.402 202.984512 0.08 203.009476 0.236 203.022491 0.764 203.031448 0.724 203.067047 100.0 203.102676 0.387 203.111923 0.689 203.124725 0.249 203.13765 0.156 204.070526 0.085 205.077408 0.104 206.097137 0.104 207.092285 0.384 208.09993 0.196 211.067078 0.246 219.080032 0.221 220.087845 0.559 222.103409 0.091 232.08783 0.269 233.095413 0.854 234.103195 1.468 246.103622 0.111 247.111206 0.125 248.118774 0.381 285.015656 0.128 286.010498 0.134 297.00351 0.138 297.997894 0.165 298.133942 0.087 308.119385 0.249 309.122894 0.099 311.130463 0.09 312.013702 0.562 325.145508 3.823 326.152069 0.157 385.207947 0.127 389.040833 0.073 405.072174 5.405 405.20929 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010145685 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145685 SCANS=15961 45.763779 0.186 45.766193 0.135 50.76511 0.204 50.768093 0.195 65.038635 1.213 80.049484 0.471 90.046547 0.159 91.054352 0.281 92.049538 4.229 93.057396 1.207 94.065262 0.54 95.049232 0.141 104.049553 0.69 105.057358 0.423 106.065224 1.848 115.054314 0.553 117.069984 3.196 129.044891 0.637 163.054825 0.168 168.965118 0.364 170.053238 0.578 173.52092 0.21 173.524933 0.204 173.527664 0.174 182.053192 0.229 183.012146 0.136 183.022629 0.597 183.030304 0.42 183.060791 76.517998 183.090439 0.416 183.098938 0.514 183.110214 0.215 183.976089 1.451 184.066086 0.135 184.983826 2.109 188.043655 0.716 192.080887 0.159 193.075989 0.162 201.035217 0.235 201.051483 15.399 201.070572 1.063 202.059311 2.553 203.0103 0.224 203.022339 0.861 203.031448 0.777 203.067017 100.0 203.102539 0.464 203.111755 0.707 203.125122 0.313 205.077408 0.189 206.097137 0.19 207.092285 0.7 208.09993 0.358 211.067078 0.447 219.080032 0.402 220.087845 1.019 222.103409 0.165 232.08783 0.49 233.095413 1.556 234.103195 2.674 246.103622 0.202 247.111206 0.228 248.118774 0.694 285.015656 0.234 286.010498 0.244 297.00351 0.251 297.997894 0.301 298.133942 0.158 308.119385 0.453 309.122894 0.181 311.130463 0.165 312.013702 1.025 325.145508 6.965 326.152069 0.286 389.040833 0.132 405.071808 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010145686 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145686 SCANS=15962 45.006649 0.112 50.765049 0.221 50.768085 0.189 117.07003 1.119 149.719376 0.102 173.518005 0.073 173.523193 0.11 183.062103 0.221 201.052109 0.243 201.139206 1.467 202.984512 0.08 203.009048 0.236 203.022598 0.764 203.031448 0.724 203.067062 100.0 203.102768 0.387 203.112015 0.689 203.124435 0.249 203.13765 0.156 204.070526 0.085 385.207947 0.127 405.072205 5.405 405.20929 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010145687 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145687 SCANS=15963 45.763798 0.186 45.766193 0.135 50.765179 0.178 50.768089 0.19 65.038612 1.2 80.049461 0.471 90.046547 0.159 91.054314 0.281 92.049522 3.864 93.057404 1.041 94.065178 0.54 95.049232 0.141 104.0495 0.609 105.057304 0.423 106.065201 1.637 115.054214 0.553 117.069969 3.125 129.044785 0.523 163.054825 0.168 168.964951 0.254 170.053177 0.578 173.521103 0.182 182.052948 0.229 183.022278 0.445 183.030304 0.42 183.060699 76.517998 183.090439 0.416 183.098938 0.514 183.110107 0.215 183.976028 1.394 184.066086 0.135 184.983734 2.109 188.043579 0.716 192.080887 0.159 201.051346 15.399 201.070663 1.063 202.059158 2.553 203.021988 0.637 203.031265 0.524 203.066864 100.0 203.102249 0.464 203.111526 0.707 203.124832 0.313 205.076859 0.189 206.0979 0.135 207.092133 0.7 208.099716 0.341 211.066879 0.447 219.080017 0.285 220.087631 0.99 222.102768 0.165 232.087616 0.43 233.095276 1.473 234.103088 2.674 246.103577 0.202 247.111176 0.205 248.118454 0.685 285.015472 0.234 286.010498 0.215 297.002686 0.192 297.997711 0.237 298.133942 0.153 308.11911 0.453 309.122559 0.181 311.130463 0.165 312.013306 1.025 325.145172 6.965 326.151184 0.249 389.040833 0.132 405.071381 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010145688 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=flunarizine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ INCHIAUX=SMANXXCATUTDDT-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145688 SCANS=15964 45.006649 0.112 50.765049 0.221 50.768085 0.189 117.070061 1.119 173.523193 0.11 183.062103 0.221 201.052109 0.243 201.139221 1.467 202.984512 0.08 203.009048 0.236 203.022598 0.764 203.031448 0.724 203.067078 100.0 203.102768 0.387 203.112015 0.689 203.124435 0.249 203.13765 0.156 204.070526 0.085 385.207947 0.127 405.072144 5.405 405.20929 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010145689 PEPMASS=415.212 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=MCE-DRUG NAME=Eplerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 INCHIAUX=JUKPWJGBANNWMW-VWBFHTRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145689 SCANS=15965 41.038666 2.007 43.017937 0.156 50.015182 0.265 51.022987 3.634 52.030815 0.441 53.038628 2.298 55.017792 0.365 55.054161 0.305 57.033398 0.364 61.028309 0.24 62.015114 0.188 63.022945 1.524 65.038582 14.474 65.040848 0.159 67.05423 0.644 69.033356 1.257 71.049332 0.177 75.022949 0.099 76.0308 0.099 77.038559 8.913 77.041138 0.099 78.046394 7.084 79.054192 5.422 81.033234 0.22 83.049026 0.653 85.028259 0.444 89.038582 0.584 91.050804 0.124 91.054214 38.799999 91.056931 0.556 92.062004 0.113 93.069839 1.738 95.049141 9.892 99.044266 0.16 102.04641 0.521 103.054222 5.903 104.06205 9.328 104.065071 0.095 105.044731 1.698 105.069847 1.241 107.085472 7.227 109.064804 0.836 111.043877 0.326 115.05423 2.527 116.062042 0.261 117.069862 5.081 118.077576 0.119 119.060387 0.167 119.065369 0.281 119.076233 0.124 119.080498 0.46 119.085495 100.0 119.087746 0.171 119.090599 0.807 119.093521 0.989 119.100975 0.672 119.105286 0.491 119.111145 0.223 121.064735 1.132 123.080429 0.258 127.038879 0.238 129.054672 0.606 131.085526 0.153 133.064804 1.425 133.076065 0.225 133.101379 0.237 135.080475 4.752 141.069885 0.08 143.085648 0.318 145.064819 0.489 147.065353 0.474 147.080551 0.19 148.051773 0.137 149.713013 0.45 149.715927 0.26 149.728546 0.214 152.062119 0.226 161.096405 0.225 163.059937 0.161 163.07547 9.798 163.083374 0.076 165.069992 0.16 171.080643 0.308 173.519211 0.257 173.522141 0.143 173.52536 0.274 203.107117 0.163 221.11853 0.209 281.140167 0.424 337.182037 0.253 397.201111 0.198 415.214081 1.041 END IONS BEGIN IONS TITLE=CCMSLIB00010145690 PEPMASS=415.212 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=MCE-DRUG NAME=Eplerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 INCHIAUX=JUKPWJGBANNWMW-VWBFHTRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145690 SCANS=15966 43.017937 0.254 55.017738 0.597 55.054081 0.499 57.033398 0.595 61.028309 0.392 65.038536 0.302 69.033302 2.055 71.049332 0.289 79.054024 1.236 81.033234 0.36 83.049026 1.067 85.028229 0.725 91.054077 9.622 93.069717 0.837 95.049011 0.731 99.044266 0.262 103.054108 1.111 104.061905 1.049 105.069778 1.514 107.085403 8.043 109.064896 0.607 111.043877 0.534 115.054352 0.439 117.069771 2.641 119.065369 0.459 119.085426 100.0 119.093536 1.617 119.100975 1.098 119.105286 0.803 119.111145 0.364 121.06472 1.85 123.080399 0.385 127.038879 0.39 129.054672 0.991 131.085526 0.25 133.064819 1.891 133.101379 0.387 135.08049 7.767 143.085648 0.519 147.065353 0.774 147.080551 0.31 149.713013 0.735 149.728546 0.35 161.096405 0.367 163.059937 0.264 163.075562 7.016 171.080643 0.504 173.519211 0.42 173.524933 0.448 203.107117 0.266 221.11853 0.342 281.140167 0.693 337.182037 0.413 397.201111 0.324 415.214081 1.702 END IONS BEGIN IONS TITLE=CCMSLIB00010145691 PEPMASS=415.212 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=MCE-DRUG NAME=Eplerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 INCHIAUX=JUKPWJGBANNWMW-VWBFHTRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145691 SCANS=15967 43.017937 0.327 55.017738 0.768 55.054081 0.641 57.033398 0.765 61.028309 0.504 65.038536 0.388 69.033318 2.642 71.049332 0.371 79.054024 1.589 81.033218 0.403 83.049011 1.371 85.028229 0.932 91.05407 12.372 93.069717 1.076 95.049011 0.94 99.044266 0.337 103.054108 1.428 104.061905 1.349 105.069778 1.947 107.085388 10.341 109.064896 0.781 111.043884 0.686 115.054352 0.565 117.069771 3.395 119.085419 100.0 119.093391 1.709 119.101006 0.791 119.105492 0.91 121.064667 2.379 123.080399 0.496 131.085526 0.321 133.064835 1.81 133.101379 0.498 135.080521 2.677 143.085648 0.667 147.080551 0.399 161.096405 0.472 163.0755 3.52 171.080643 0.648 173.524933 0.576 END IONS BEGIN IONS TITLE=CCMSLIB00010145692 PEPMASS=415.212 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=MCE-DRUG NAME=Eplerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 INCHIAUX=JUKPWJGBANNWMW-VWBFHTRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145692 SCANS=15968 69.033234 0.576 81.033272 0.328 119.06543 0.486 119.085434 100.0 119.093422 1.681 119.100998 0.971 119.10527 0.813 119.111168 0.315 121.064896 0.431 127.038879 0.412 129.054657 0.764 133.064835 1.527 135.080505 6.35 147.065384 0.819 163.075592 6.501 173.519531 0.444 281.140167 0.734 337.182373 0.437 397.201111 0.343 415.214081 1.801 END IONS BEGIN IONS TITLE=CCMSLIB00010145693 PEPMASS=415.212 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=MCE-DRUG NAME=Eplerenone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 INCHIAUX=JUKPWJGBANNWMW-VWBFHTRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145693 SCANS=15969 69.033302 1.089 81.033203 0.36 83.049088 0.25 91.054199 0.522 107.086021 0.25 111.043869 0.533 119.065308 0.431 119.085419 100.0 119.093765 1.617 119.100937 1.098 119.10511 0.803 119.11113 0.364 121.064751 0.711 129.054672 0.991 133.064789 1.891 135.08046 7.767 147.065323 0.598 149.713013 0.735 149.728546 0.35 163.059937 0.264 163.075562 7.016 173.51886 0.399 203.107117 0.266 221.11853 0.342 337.181702 0.388 415.21405 0.408 END IONS BEGIN IONS TITLE=CCMSLIB00010145694 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145694 SCANS=15970 41.026081 0.324 41.038651 0.086 42.033913 0.644 43.017918 0.304 43.26392 0.152 45.033577 0.623 48.239273 0.287 48.2421 0.378 50.015186 0.076 50.767414 0.066 51.004131 1.203 51.022987 0.379 52.018223 0.422 52.030807 0.355 53.038639 0.244 53.776859 0.21 54.010044 0.111 54.033855 0.188 54.046513 0.06 55.017902 0.186 55.054302 0.058 56.049469 0.126 57.013523 2.192 57.033615 0.064 58.04134 0.105 59.029167 0.539 61.007294 0.807 62.015106 10.037 63.010365 0.574 63.022942 3.431 64.018188 0.562 64.030777 0.285 65.026009 3.413 65.038574 0.487 66.02124 0.453 66.033829 0.384 66.046394 0.218 67.02906 0.083 67.041656 0.485 67.054237 0.139 68.0131 0.132 68.049515 0.08 68.994644 0.262 69.033463 0.202 74.015114 0.154 75.004097 0.478 75.022919 0.152 76.018173 1.015 76.030739 0.179 77.013397 0.119 77.019714 0.386 77.026031 0.331 77.038574 2.018 78.033829 0.508 78.046417 2.809 79.041649 0.687 79.054237 0.251 80.025818 0.068 80.049461 1.036 81.013481 1.091 81.033508 0.116 81.057373 0.065 83.029129 7.792 84.044235 0.189 85.051811 0.118 86.015076 0.12 86.059868 0.259 87.010353 0.174 87.022911 1.141 88.018166 1.405 89.025993 8.698 89.029251 0.101 89.038574 1.1 90.021263 0.185 90.033836 4.473 90.046417 0.556 91.029091 0.111 91.041672 2.822 91.054237 1.406 92.036919 0.183 92.049507 0.926 93.044739 0.148 93.057327 0.41 94.065079 0.144 95.010323 0.115 95.049149 2.028 96.036972 0.983 96.044395 0.418 97.04483 0.19 98.015121 0.155 98.059769 0.262 99.022881 0.101 100.075775 0.106 101.019737 0.336 102.033836 0.241 102.04641 1.819 103.029114 0.148 103.041656 1.03 103.054237 4.268 104.036934 0.195 104.049484 5.551 104.062057 2.138 105.013542 0.093 105.044754 1.466 105.057343 0.534 106.021339 0.071 106.02877 0.216 106.052589 0.113 106.065117 0.438 107.029137 5.913 107.036575 0.338 108.031837 0.107 108.037033 0.14 108.044418 0.396 109.044838 3.244 109.0522 0.119 110.015137 0.114 110.060097 0.187 111.022934 0.236 113.038559 0.871 114.027588 0.223 114.033951 0.086 115.029053 0.238 115.041618 0.112 115.054359 0.066 116.032211 0.097 116.036919 16.666 116.038956 0.059 116.041801 0.15 116.049492 3.111 117.044754 9.321 117.057304 1.906 118.052582 3.133 118.065132 3.274 119.023933 0.066 119.036545 0.125 119.04921 0.115 119.060349 0.52 119.072998 0.266 119.084946 0.153 120.031631 0.138 120.037018 0.263 120.044434 0.24 120.068291 0.126 120.080788 0.084 121.039665 0.213 121.044838 0.612 121.052505 0.06 121.076309 0.129 122.015083 0.164 122.052658 1.08 122.059959 0.188 123.022957 0.137 123.035416 0.068 123.060486 4.278 123.067863 0.131 124.07547 0.235 125.019737 0.113 127.035416 5.931 128.049561 0.426 129.044754 4.088 129.057327 0.12 130.028702 0.089 130.040009 0.436 130.052582 1.218 130.065048 0.4 131.029068 0.158 131.047882 0.274 131.057556 0.057 131.060425 6.441 131.999512 0.059 132.037048 0.389 132.044418 0.073 132.055649 0.131 132.068268 1.186 132.080673 0.148 133.007309 0.066 133.03537 0.066 133.038849 0.204 133.04184 0.062 133.044815 35.557999 133.047012 0.136 133.050858 0.278 133.055771 0.065 133.063553 0.114 133.076019 0.57 134.015198 0.128 134.047516 0.383 134.060089 1.785 134.071335 0.135 134.083755 0.061 135.022964 0.12 135.055344 1.269 136.075531 0.164 137.038681 0.055 137.070801 0.062 138.027496 0.093 139.035492 0.099 140.04332 0.287 140.049545 0.116 142.040054 0.104 142.052628 1.089 143.047867 0.185 143.057068 0.065 143.06044 9.46 144.055695 0.408 144.068253 3.882 145.026047 0.629 145.039719 0.288 145.063538 0.086 145.07608 7.919 146.015137 0.104 146.047501 0.436 146.060104 0.342 146.07132 0.159 146.083832 0.874 147.022949 0.062 147.055344 0.382 147.067886 0.124 147.079147 0.103 147.091644 0.368 148.030701 0.074 148.063141 0.097 148.075577 0.12 149.038712 0.114 149.071075 0.357 149.707184 0.122 149.713669 0.199 149.716156 0.45 149.722061 0.136 149.728485 0.102 150.046432 0.312 151.035461 2.568 151.054703 0.132 152.043335 0.179 152.062088 0.122 153.051056 11.124 153.058289 0.061 154.052658 0.089 155.060425 0.241 156.055664 0.801 156.068283 0.228 157.03981 0.086 157.044998 0.064 157.056046 0.149 157.063507 20.087999 157.067383 0.071 157.076126 1.312 158.03389 0.374 158.047623 0.108 158.07135 11.61 158.083908 1.795 159.042786 0.432 159.055389 0.4 159.06662 0.228 159.079163 1.66 159.091782 1.508 160.050629 0.317 160.063202 0.126 160.075302 0.31 160.087067 1.664 160.09964 0.183 161.038681 0.334 161.07103 0.228 161.094864 0.099 162.046509 0.236 162.07869 0.129 162.091583 0.139 163.054352 0.65 163.086914 0.073 164.049637 0.136 164.062241 0.108 165.069977 0.383 166.077896 0.121 168.037064 0.153 168.055756 0.057 169.064163 0.367 169.076187 0.347 170.071426 2.406 170.083954 0.074 171.041779 0.638 171.05545 0.115 171.061768 0.085 171.079239 1.53 171.091827 0.151 172.049896 0.074 172.063324 0.167 172.076019 0.056 172.078476 0.06 172.087082 11.022 172.091599 0.066 173.022659 0.143 173.038803 0.139 173.043686 0.095 173.04599 0.169 173.04866 0.463 173.057419 71.653999 173.066299 0.323 173.070908 2.017 173.077789 0.056 173.082443 0.086 173.094269 0.318 173.107422 0.271 173.518295 0.155 173.52179 0.201 173.524826 0.234 173.528305 0.17 174.046631 0.668 174.078934 2.553 174.102798 0.14 175.035522 0.055 175.04184 0.179 175.054581 0.126 175.08667 1.008 176.058289 0.125 176.062271 0.435 177.051193 0.324 177.057556 0.202 177.070084 0.061 178.065414 0.1 178.078003 0.177 179.029327 0.115 180.037247 0.058 180.08075 0.067 181.044983 0.323 182.071579 0.255 183.060806 0.13 183.079315 0.535 184.077454 0.105 184.087112 15.269 184.096832 0.104 185.038773 0.186 185.058624 0.584 185.071213 0.088 185.094925 1.936 186.046509 0.097 186.066376 1.09 186.078995 0.063 186.102737 6.687 187.05455 0.509 187.073959 0.276 187.086792 0.091 187.110489 0.712 188.04364 0.058 188.049667 0.31 188.062347 0.076 188.082016 0.116 189.057541 0.141 189.066437 0.117 189.070114 0.26 189.102448 0.214 190.065323 0.366 190.073914 0.06 191.073105 0.4 192.037033 0.113 192.080902 0.367 193.065063 0.128 193.088791 0.204 194.052902 0.13 194.060333 0.123 196.087143 0.13 197.057419 0.329 198.102692 0.204 199.035675 0.084 199.041931 0.097 200.062393 0.076 200.081894 0.311 201.051529 0.068 201.057556 0.501 201.102295 0.342 202.061249 0.269 202.065399 0.19 202.078003 0.116 202.097305 0.095 202.110611 0.198 203.029404 0.064 203.057343 0.28 203.060226 0.27 203.069092 36.514 203.073639 0.263 203.080383 0.233 203.083496 0.105 203.115723 0.192 203.117966 0.409 204.076935 0.167 204.081039 0.638 205.045166 0.187 205.076324 0.105 205.088867 0.071 206.040344 0.146 206.052979 0.072 206.096725 0.225 207.060745 0.379 207.104446 0.225 208.055984 0.414 209.057892 0.096 209.063873 0.089 212.043594 0.098 212.04985 0.204 213.057495 0.121 214.059158 0.147 214.065506 0.429 214.084991 0.116 214.097763 16.09 214.109528 0.068 215.056656 0.249 215.060867 0.068 215.067123 0.271 215.073349 0.264 215.079788 0.056 215.082458 0.076 215.086441 0.134 215.089767 0.227 215.093277 0.826 215.095764 0.507 215.105545 100.0 215.115295 0.424 215.117706 0.521 215.121246 0.228 215.124893 0.113 215.127747 0.069 215.14444 0.237 215.153809 0.302 216.068527 0.183 216.081116 0.422 216.113342 1.837 217.076431 0.235 217.084885 0.294 217.088928 0.14 218.060379 0.073 218.084152 0.301 218.09285 0.163 219.042053 0.084 219.048218 0.153 219.09198 0.614 220.049698 0.061 220.056076 0.119 220.068878 0.07 221.063858 0.911 222.071762 0.236 225.05101 0.072 226.04631 0.084 230.092697 0.339 232.108459 0.271 233.057602 0.103 233.108383 0.142 234.071884 0.075 234.115768 0.343 236.087097 0.281 240.062195 0.104 242.077988 0.071 242.092682 0.069 246.087479 0.165 256.093567 0.494 256.09964 0.062 257.107452 0.129 260.068329 0.288 260.074707 0.072 260.10321 2.064 260.1185 0.248 261.076172 0.652 261.078888 0.168 261.082733 0.24 261.104431 0.112 261.110992 8.616 261.126984 0.17 262.084106 1.293 262.090637 0.126 263.098175 0.153 267.07309 0.153 268.087585 0.055 269.102356 0.219 276.09964 0.772 277.114136 0.153 283.103943 0.165 287.079071 0.1 288.089081 0.326 289.096741 0.181 300.101746 0.111 301.095398 0.102 302.103943 0.306 303.11087 2.291 317.126556 1.296 344.137909 0.127 347.136566 0.281 388.163696 2.516 388.220276 0.103 406.173584 0.199 434.168518 18.927999 END IONS BEGIN IONS TITLE=CCMSLIB00010145695 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145695 SCANS=15971 48.239273 0.756 48.2421 0.997 53.77462 0.287 53.777424 0.294 56.049469 0.331 69.033401 0.36 80.049286 0.468 84.044128 0.497 85.051811 0.311 86.059868 0.681 94.064957 0.279 98.059769 0.69 100.075775 0.279 106.064941 0.393 109.044678 0.403 117.057236 0.397 118.052467 0.564 118.064873 0.541 119.060242 1.284 119.084946 0.402 120.031487 0.365 121.076492 0.339 122.059746 0.303 123.060387 0.38 124.07547 0.619 130.052292 0.599 130.064011 0.272 131.060364 1.273 132.068176 0.507 132.080597 0.391 133.044678 2.852 133.075775 0.317 136.075531 0.432 143.060486 0.687 144.068054 1.445 145.076004 3.265 146.08371 1.513 147.091476 0.452 148.075485 0.317 149.713028 0.479 149.717148 0.41 153.050995 1.576 157.06282 0.452 157.07634 0.631 158.071243 1.197 158.08429 0.844 159.078995 1.207 159.091949 0.647 160.075302 0.818 160.087387 0.748 160.099823 0.341 162.078506 0.339 162.091583 0.367 170.071243 0.691 171.079147 1.422 172.087006 6.193 173.022659 0.376 173.057312 61.965 173.07048 1.563 173.093445 0.837 173.518295 0.408 173.52182 0.53 173.528778 0.449 174.078827 3.309 175.086609 2.657 184.087143 4.389 185.094864 3.754 186.066147 0.305 186.102646 5.331 187.073578 0.558 187.110443 1.877 189.066956 0.278 193.088806 0.326 197.057419 0.867 198.102676 0.44 200.08165 0.537 201.102295 0.901 202.110855 0.499 203.069061 26.301001 203.115723 0.505 207.104355 0.593 209.057892 0.254 214.097748 6.526 215.056656 0.655 215.066879 0.564 215.10556 100.0 215.14444 0.625 215.153809 0.795 216.11322 2.472 219.09201 0.544 222.07222 0.34 230.092651 0.894 233.108383 0.374 234.115768 0.904 236.087097 0.74 246.087357 0.434 256.093567 1.301 257.107452 0.34 260.103088 1.838 261.078888 0.443 261.110931 7.089 262.084198 1.229 269.102356 0.577 276.09964 2.033 277.114136 0.403 283.103943 0.434 287.079071 0.262 288.089081 0.859 289.096741 0.477 300.101746 0.292 301.095398 0.268 302.103943 0.805 303.11087 6.036 317.126556 3.414 344.137909 0.335 347.136566 0.741 388.163696 6.63 388.220276 0.271 406.173584 0.523 434.168518 49.879002 END IONS BEGIN IONS TITLE=CCMSLIB00010145696 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145696 SCANS=15972 53.77462 0.287 53.777424 0.294 56.049469 0.331 69.033401 0.36 80.049286 0.468 84.044128 0.497 85.051811 0.311 86.059868 0.681 94.064957 0.279 98.059769 0.69 100.075775 0.279 106.064941 0.393 109.044678 0.403 117.057236 0.397 118.052467 0.564 118.064873 0.541 119.060242 1.284 120.031487 0.365 121.076492 0.339 122.059746 0.303 123.060387 0.38 124.07547 0.619 130.052292 0.599 130.064011 0.272 131.060364 1.273 132.068176 0.507 132.080597 0.391 133.044678 2.852 133.075775 0.317 136.075531 0.432 143.060486 0.687 144.068054 1.445 145.076004 3.265 146.08371 1.513 147.091476 0.452 148.075485 0.317 149.713165 0.416 153.050995 1.576 157.06282 0.452 157.07634 0.631 158.071243 1.197 158.08429 0.844 159.078995 1.207 159.091949 0.647 160.075302 0.818 160.087387 0.748 160.099823 0.341 162.078506 0.339 162.091583 0.367 170.071243 0.691 171.079147 1.422 172.087006 6.193 173.022659 0.376 173.057312 61.965 173.07048 1.563 173.093445 0.837 173.518295 0.408 173.521713 0.524 173.528778 0.449 174.078827 3.309 175.086609 2.657 184.087143 4.389 185.094864 3.754 186.066147 0.305 186.102646 5.331 187.073578 0.558 187.110443 1.877 189.066956 0.278 193.088806 0.326 197.057419 0.867 198.102676 0.44 200.08165 0.537 201.102295 0.901 202.110855 0.499 203.069061 26.301001 203.115723 0.505 207.104355 0.593 209.057892 0.254 214.097748 6.526 215.056656 0.655 215.066879 0.564 215.10556 100.0 215.14444 0.625 215.153809 0.795 216.11322 2.472 219.09201 0.544 222.07222 0.34 230.092651 0.894 233.108383 0.374 234.115768 0.904 236.087097 0.74 246.087357 0.434 256.093567 1.301 257.107452 0.34 260.103088 1.838 261.078888 0.443 261.111145 7.089 262.084198 1.229 269.102356 0.577 276.09964 2.033 277.114136 0.403 283.103943 0.434 287.079071 0.262 288.089081 0.859 289.096741 0.477 300.101746 0.292 301.095398 0.268 302.103943 0.805 303.11087 6.036 317.126556 3.414 344.137909 0.335 347.136566 0.741 388.163696 6.63 388.220276 0.271 406.173584 0.523 434.168945 0.922 END IONS BEGIN IONS TITLE=CCMSLIB00010145697 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145697 SCANS=15973 48.239273 1.516 48.2421 1.999 119.084946 0.807 149.712921 0.96 149.717148 0.823 173.521912 1.062 261.110321 5.025 434.168518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145698 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145698 SCANS=15974 53.77462 0.287 53.777424 0.294 56.049469 0.331 69.033272 0.36 80.049164 0.373 84.044151 0.426 85.051811 0.311 86.059799 0.681 94.064957 0.279 98.059738 0.69 100.075775 0.279 106.064766 0.378 117.057007 0.397 118.052444 0.559 118.064713 0.541 119.060181 1.284 120.031487 0.365 122.059746 0.303 123.060043 0.308 124.075371 0.606 130.052292 0.599 130.064011 0.272 131.060257 1.273 132.068085 0.507 132.080338 0.31 133.044632 2.852 133.075821 0.276 136.075409 0.432 143.060303 0.687 144.067947 1.445 145.075851 2.937 146.083603 1.513 147.091446 0.337 148.074982 0.268 153.050934 1.576 157.062775 0.452 157.076309 0.556 158.071152 1.197 158.084274 0.741 159.078964 1.207 159.091919 0.647 160.075363 0.818 160.08725 0.648 160.099823 0.341 162.078522 0.322 170.071487 0.505 171.079224 1.422 172.086945 6.193 173.057266 61.965 173.07048 1.563 173.093277 0.837 173.518295 0.408 174.078903 3.309 175.086594 2.657 184.087128 4.125 185.094818 3.517 186.066147 0.305 186.102631 5.331 187.073563 0.558 187.110306 1.503 189.066956 0.278 193.088806 0.326 197.057404 0.803 198.102676 0.44 200.082016 0.491 201.102356 0.861 202.110886 0.34 203.069061 26.301001 203.116043 0.505 207.104965 0.334 209.057892 0.254 214.097839 5.91 215.056702 0.655 215.066971 0.564 215.105591 100.0 215.153839 0.775 216.113159 2.305 219.092178 0.544 222.07222 0.34 230.092941 0.894 233.109329 0.28 234.115646 0.904 236.087082 0.683 246.087677 0.38 256.09375 1.301 260.103363 1.683 261.079407 0.397 261.111298 7.089 262.084625 1.229 269.102997 0.577 276.099823 2.033 277.114136 0.403 283.104553 0.434 287.079071 0.262 288.089081 0.821 289.096741 0.477 300.101746 0.292 301.095398 0.268 302.104523 0.761 303.111267 6.036 317.126984 3.414 344.137909 0.335 347.137817 0.53 388.164337 6.331 388.220276 0.271 406.173584 0.426 434.169586 0.922 END IONS BEGIN IONS TITLE=CCMSLIB00010145699 PEPMASS=434.169 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=MCE-DRUG NAME=GSK2636771 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145699 SCANS=15975 48.239273 1.516 48.2421 1.999 119.084946 0.807 149.717148 0.823 261.110321 5.025 434.168518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145700 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145700 SCANS=15976 41.038479 2.418 42.033707 5.006 42.035812 0.169 44.979202 1.123 46.994816 0.576 50.014969 0.664 51.022751 4.546 51.026844 0.115 53.038361 0.591 54.00996 0.102 56.049297 0.287 58.017677 0.104 58.020988 0.128 58.932407 0.174 58.994724 0.753 62.014843 0.602 63.022675 4.537 65.034103 0.161 65.0383 41.467999 65.042305 0.917 65.044487 0.792 65.048782 0.204 68.049179 11.047 68.053368 0.28 68.055557 0.204 70.99469 0.888 77.038223 3.577 79.020958 0.15 85.010307 0.884 86.018158 1.617 87.025948 0.843 89.038246 0.164 91.0466 0.433 91.053902 100.0 91.060486 1.383 91.064117 1.374 91.067101 0.977 91.071205 0.44 91.074844 0.223 94.064766 0.435 95.048798 3.038 105.03315 4.206 105.044441 0.592 112.021294 1.036 114.036873 4.818 119.048874 3.781 126.036903 0.572 127.044716 14.128 127.053841 0.24 128.061768 0.183 146.945847 0.204 153.949203 0.112 173.517044 0.129 173.523315 0.109 214.068802 0.344 232.009399 0.116 232.024704 0.445 232.03537 0.287 232.0793 58.368 232.122772 0.335 232.134033 0.45 232.149277 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010145701 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145701 SCANS=15977 42.033745 0.957 53.038322 0.251 58.017677 0.178 58.020988 0.219 65.038345 3.805 68.049202 13.158 68.055511 0.192 70.994789 0.569 77.038307 0.588 79.020958 0.258 85.010468 0.339 86.018158 2.621 87.026024 0.427 91.046608 0.423 91.053894 84.269997 91.060623 1.346 91.064102 1.618 91.067131 0.845 91.071129 0.366 95.048843 1.08 105.033188 4.589 105.044525 0.22 112.02137 0.594 114.036957 2.32 119.048874 6.478 126.037018 0.336 127.044724 13.174 146.945847 0.35 153.949203 0.191 173.517044 0.221 173.523315 0.186 214.068802 0.589 232.009399 0.199 232.024704 0.762 232.03537 0.492 232.0793 100.0 232.122772 0.575 232.134033 0.771 232.149277 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010145702 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145702 SCANS=15978 42.033745 1.136 53.038322 0.298 65.038345 4.515 68.049225 15.614 68.055511 0.228 70.994789 0.676 77.038292 0.698 79.02095 0.306 85.010468 0.403 86.018181 3.11 87.026047 0.506 91.0466 0.4 91.05394 100.0 91.060493 1.598 91.064133 1.481 91.067139 1.002 91.071152 0.424 95.048836 1.281 105.033249 2.948 105.044525 0.261 112.02137 0.705 114.037048 1.958 119.049004 1.141 126.037071 0.398 127.044762 13.645 173.517044 0.262 232.079422 0.952 END IONS BEGIN IONS TITLE=CCMSLIB00010145703 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145703 SCANS=15979 58.017677 0.178 58.020988 0.219 91.05394 3.612 105.033379 0.449 119.048874 2.398 127.045166 0.539 146.945847 0.35 153.949203 0.191 173.523224 0.186 232.009399 0.199 232.024704 0.762 232.03537 0.492 232.079285 100.0 232.122772 0.575 232.134033 0.771 232.149277 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010145704 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145704 SCANS=15980 65.03833 0.864 68.049126 4.019 77.038345 0.317 79.020973 0.274 86.018112 1.469 87.025993 0.342 91.046616 0.528 91.053841 100.0 91.06076 1.556 91.064087 2.021 91.067123 0.915 91.071114 0.457 95.048874 0.473 105.033134 5.731 114.036896 2.897 119.048859 8.089 126.036949 0.346 127.04467 16.451 173.523422 0.223 214.068802 0.735 232.079315 19.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010145705 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145705 SCANS=15981 42.033752 1.136 53.038322 0.298 65.038361 4.515 68.049232 15.614 68.055511 0.228 70.994789 0.676 77.038292 0.698 85.010468 0.403 86.018204 3.11 87.026047 0.506 91.0466 0.4 91.053947 100.0 91.060471 1.598 91.064156 1.481 91.067139 1.002 91.071152 0.424 95.048836 1.281 105.033257 2.948 105.044525 0.261 112.02137 0.705 114.037041 1.958 119.049019 1.141 126.037071 0.398 127.044785 13.645 173.517044 0.262 232.079468 0.952 END IONS BEGIN IONS TITLE=CCMSLIB00010145706 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145706 SCANS=15982 58.017677 0.178 58.020988 0.219 91.053955 3.612 105.033463 0.449 119.048874 2.398 127.045219 0.539 153.949203 0.191 173.523224 0.186 232.009399 0.199 232.024658 0.762 232.03537 0.492 232.079269 100.0 232.122772 0.575 232.134033 0.771 232.149277 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010145707 PEPMASS=232.079 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=MCE-DRUG NAME=Alagebrium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)[n+](CC(=O)c2ccccc2)cs1 INCHI=InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1 INCHIAUX=LYLFQLCLUXOFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145707 SCANS=15983 65.038322 0.864 68.049126 4.019 77.038345 0.317 86.01812 1.469 87.025993 0.342 91.046616 0.528 91.053856 100.0 91.060791 1.556 91.06411 2.021 91.067123 0.915 91.071114 0.457 95.048874 0.473 105.033142 5.731 114.036942 2.897 119.048897 8.089 126.036949 0.346 127.044685 16.451 214.068802 0.735 232.079407 19.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010145708 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145708 SCANS=15984 41.025887 1.749 43.017776 1.079 43.028946 0.649 44.013 0.717 44.036774 0.637 45.033443 1.901 50.014927 7.993 51.022762 0.955 53.002159 0.271 54.033646 0.312 55.01775 14.585 61.010582 0.508 66.0336 1.5 67.041374 16.135 67.045547 0.287 67.047676 0.327 73.028168 8.739 75.01001 2.514 76.013191 0.248 76.017883 30.608 76.023209 0.293 76.025612 0.355 77.025719 4.688 79.041489 0.361 93.044479 2.836 94.028549 0.906 94.052368 32.383999 94.058372 0.353 95.036263 0.492 100.075706 0.755 101.023193 17.381001 101.029251 0.301 104.933029 0.454 105.928398 3.838 106.052307 0.255 112.039085 1.477 123.938713 0.61 128.106842 0.588 128.933182 4.643 139.000397 0.641 149.708969 0.345 149.711441 0.496 149.715073 0.677 149.716949 0.618 149.720352 0.56 149.723267 0.292 153.949234 1.481 155.92894 0.214 155.944153 29.921 155.958817 0.289 157.01091 1.525 157.959549 0.498 158.071152 0.554 166.995422 1.255 171.960388 0.498 172.936111 0.562 172.970947 100.0 173.521835 0.297 173.524078 0.325 173.919952 0.364 173.937363 0.276 173.95491 51.494999 173.968018 0.877 183.942337 0.479 184.970932 6.77 186.10257 1.365 194.990326 3.538 198.950119 0.663 208.970978 45.674 209.016937 0.352 213.953369 0.698 222.097488 0.726 226.962051 0.29 226.981552 46.467999 227.033752 0.283 254.976288 24.92 272.987427 14.675 273.171539 0.627 END IONS BEGIN IONS TITLE=CCMSLIB00010145709 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145709 SCANS=15985 43.017906 0.982 45.03355 3.305 55.017838 22.851999 61.010582 0.883 67.041611 2.131 73.028313 14.264 76.018227 0.819 94.052498 20.087 100.075706 1.313 101.023224 30.216 101.029251 0.524 105.928276 0.572 112.039116 0.527 123.938713 1.061 128.106842 1.023 139.000397 1.114 149.714371 1.177 153.949234 2.574 155.944412 6.65 157.01091 2.651 158.071152 0.964 166.995422 2.181 171.960388 0.866 172.936401 0.69 172.971008 100.0 173.955017 55.695999 183.942337 0.833 184.971039 9.263 186.10257 2.373 194.990326 6.151 198.950302 1.152 208.971008 40.897999 213.953369 1.214 222.097488 1.262 226.962051 0.504 226.981598 80.780998 227.033752 0.493 254.976486 43.320999 272.987427 25.511999 273.171539 1.09 END IONS BEGIN IONS TITLE=CCMSLIB00010145710 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145710 SCANS=15986 43.017906 1.238 45.03355 4.167 55.017841 28.811001 61.010578 1.096 67.041611 2.686 73.02832 17.983999 76.018227 1.033 94.052498 25.326 100.075706 1.655 101.023247 10.269 105.928276 0.721 112.039116 0.664 123.938713 1.337 128.106857 1.033 139.000397 1.405 155.944412 8.385 157.01091 3.342 158.071152 1.215 166.995483 1.66 172.936188 0.614 172.971024 100.0 173.955017 70.220001 184.971039 11.679 186.102524 0.965 198.950302 1.453 208.971085 51.563 226.981674 8.073 END IONS BEGIN IONS TITLE=CCMSLIB00010145711 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145711 SCANS=15987 55.017818 3.987 61.010586 0.922 73.02829 4.534 94.05246 1.356 101.023163 31.552999 101.029251 0.547 128.106873 1.068 153.949158 2.688 166.995285 2.278 171.9599 0.905 172.970856 100.0 173.954865 1.969 183.942169 0.87 184.970947 0.588 186.102356 2.478 194.990112 4.517 208.970871 28.584999 226.98143 84.356003 227.033752 0.515 254.976074 30.483 272.986755 4.748 END IONS BEGIN IONS TITLE=CCMSLIB00010145712 PEPMASS=272.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bikinin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ncc(Br)cc1 INCHI=InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) INCHIAUX=XFYYQDHEDOXWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145712 SCANS=15988 55.017887 0.677 73.028343 1.354 101.023293 23.052 128.106781 0.647 149.714371 1.177 153.949326 1.881 166.995911 0.504 171.960999 0.694 172.936539 0.69 172.971146 100.0 183.942581 0.595 186.103043 1.203 194.990479 6.151 208.971268 3.451 213.953369 1.214 222.097488 1.262 226.962051 0.504 226.981918 41.756001 254.976761 43.320999 272.987549 25.511999 273.171539 1.09 END IONS BEGIN IONS TITLE=CCMSLIB00010145713 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145713 SCANS=15989 41.678143 0.641 41.680408 1.073 44.764355 0.21 50.015114 0.698 51.022865 0.864 52.030712 0.835 57.01342 0.272 61.00705 0.338 62.014824 3.666 63.022648 10.1 63.028225 0.191 64.017929 0.883 64.030518 0.246 65.025673 0.385 65.038292 0.536 66.046364 0.433 74.014984 0.705 75.022697 1.226 76.01767 0.178 76.03064 6.191 77.038353 1.271 78.033669 3.439 78.046143 5.828 79.041489 7.738 81.013214 0.273 87.022606 0.833 88.017807 0.811 88.03038 5.846 89.038254 17.768999 89.04438 0.315 89.048233 0.271 90.033531 1.05 90.046082 0.434 91.054031 0.465 95.048958 0.951 96.044403 0.162 98.014771 0.259 98.039963 0.267 99.02253 0.222 101.038452 0.614 102.034409 0.313 102.046173 17.329 102.05349 0.346 102.05764 0.232 103.041489 2.809 104.049385 0.428 105.044624 1.156 105.057137 0.311 111.031548 0.439 114.033531 6.551 115.041397 8.217 116.049294 24.802 116.057808 0.434 116.064117 0.281 117.044647 0.211 117.057175 1.507 118.052567 0.343 119.049065 0.735 122.014755 0.273 128.038773 0.194 128.049271 9.538 129.044983 0.76 129.057037 68.793999 129.066406 0.939 129.074493 0.639 129.079666 0.492 130.039948 0.225 131.028961 0.743 133.05191 0.436 134.059982 3.648 140.036285 0.163 141.044617 0.275 141.057068 0.587 142.04068 0.151 142.05246 29.542 142.063232 0.454 142.078033 0.245 143.048584 0.356 143.060318 6.894 144.055679 1.42 145.063492 0.738 146.060028 1.626 148.055145 0.191 149.709778 0.25 149.71347 0.443 149.716553 0.352 149.71991 0.297 149.722214 0.187 151.035355 1.151 153.044678 0.301 155.06012 0.475 156.055557 3.179 158.039886 1.767 159.048004 0.436 161.047134 1.875 165.044678 0.292 168.056091 0.238 169.063446 0.995 170.058975 0.309 171.066742 0.726 172.055878 3.379 173.051285 0.979 173.519608 0.252 173.523636 0.301 173.526764 0.195 178.046494 17.282 179.006897 0.225 179.017288 0.747 179.024704 0.554 179.05423 100.0 179.068237 1.469 179.083588 0.547 179.091156 0.635 179.101974 0.241 180.055847 1.037 185.051025 1.604 186.05899 1.423 191.054245 1.388 193.057663 0.189 197.069809 1.884 198.046387 0.304 199.066635 0.344 200.062119 0.427 203.060806 0.221 204.049866 0.459 204.052094 0.543 205.057312 12.792 211.05426 0.538 212.062225 0.825 216.062317 0.455 221.064468 0.329 223.066956 1.398 224.062225 0.718 231.06723 0.246 248.062027 0.204 249.072189 0.195 251.072968 0.243 257.081268 0.238 258.07785 0.428 271.079498 0.294 277.080139 0.194 278.084473 0.537 280.087311 0.701 297.082855 0.235 300.093445 0.455 306.09079 0.557 307.098389 1.124 325.088104 0.33 326.096649 0.612 327.103119 0.414 328.099182 0.205 355.110046 0.373 375.004822 0.321 375.116333 42.782001 375.229126 0.284 END IONS BEGIN IONS TITLE=CCMSLIB00010145714 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145714 SCANS=15990 41.678143 0.826 41.680408 1.382 51.022911 1.114 78.033684 4.432 79.041504 9.972 89.038437 5.134 98.039963 0.344 104.049385 0.551 105.044601 1.49 111.031548 0.565 115.041672 0.753 116.0494 26.045 116.057976 0.416 116.064117 0.362 117.045074 0.248 117.057274 1.942 118.052567 0.442 128.049591 0.706 129.045135 0.681 129.057251 9.735 134.059998 4.7 141.057327 0.301 142.052582 26.461 142.063416 0.387 143.049072 0.459 143.060394 8.883 144.055679 1.83 145.063492 0.951 148.055145 0.246 153.044662 0.361 155.06015 0.612 156.055557 4.096 158.040039 0.305 161.047211 1.023 168.056091 0.307 169.063446 1.282 170.058975 0.398 171.066742 0.936 172.055878 4.355 173.051285 1.261 173.523621 0.325 178.046509 13.419 179.017365 0.759 179.024704 0.491 179.054199 100.0 179.068237 1.893 179.083084 0.694 179.091171 0.765 179.10173 0.311 180.055923 0.683 185.051132 2.067 186.058929 1.834 191.054245 1.789 193.057663 0.243 197.069809 2.428 198.046387 0.392 199.066635 0.443 200.062119 0.55 203.060898 0.243 204.051254 0.419 205.057434 10.6 211.05423 0.694 212.062195 1.063 216.062317 0.586 221.064468 0.424 223.066956 1.802 224.062225 0.926 231.06723 0.317 248.062027 0.263 249.072189 0.251 251.072968 0.313 257.081268 0.307 258.07785 0.551 271.079498 0.379 277.080139 0.25 278.084473 0.692 280.087311 0.903 297.082855 0.302 300.093445 0.587 306.09079 0.718 307.098389 1.449 325.088104 0.425 326.096649 0.789 327.103119 0.534 328.099182 0.264 355.110046 0.481 375.004822 0.414 375.116333 55.130001 375.229126 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010145715 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145715 SCANS=15991 51.022911 1.114 78.033684 4.432 79.041504 9.972 89.038437 5.134 98.039963 0.344 104.049385 0.551 105.044601 1.49 111.031548 0.565 115.041672 0.753 116.0494 26.045 116.057976 0.416 116.064117 0.362 117.045074 0.248 117.057274 1.942 118.052567 0.442 128.049591 0.706 129.045135 0.681 129.057251 9.735 134.059998 4.7 141.057327 0.301 142.052582 26.461 142.063416 0.387 143.049072 0.459 143.060394 8.883 144.055679 1.83 145.063492 0.951 148.055145 0.246 153.044662 0.361 155.06015 0.612 156.055557 4.096 158.040039 0.305 161.047211 1.023 168.056091 0.307 169.063446 1.282 170.058975 0.398 171.066742 0.936 172.055878 4.355 173.051285 1.261 173.523621 0.325 178.046509 13.419 179.017365 0.759 179.024704 0.491 179.054199 100.0 179.068237 1.893 179.083084 0.694 179.091171 0.765 179.10173 0.311 180.055923 0.683 185.051132 2.067 186.058929 1.834 191.054245 1.789 193.057663 0.243 197.069809 2.428 198.046387 0.392 199.066635 0.443 200.062119 0.55 203.060898 0.243 204.051254 0.419 205.057434 10.6 211.05423 0.694 212.062195 1.063 216.062317 0.586 221.064468 0.424 223.066956 1.802 224.062225 0.926 231.06723 0.317 248.062027 0.263 249.072189 0.251 251.072968 0.313 257.081268 0.307 258.07785 0.551 271.079498 0.379 277.080139 0.25 278.084473 0.692 280.087311 0.903 297.082855 0.302 300.093445 0.587 306.09079 0.718 307.098389 1.449 325.088104 0.425 326.096649 0.789 327.103119 0.534 328.099182 0.264 355.110046 0.481 375.116852 7.66 END IONS BEGIN IONS TITLE=CCMSLIB00010145716 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145716 SCANS=15992 41.678143 1.498 41.680408 2.507 375.004822 0.751 375.116272 100.0 375.229126 0.663 END IONS BEGIN IONS TITLE=CCMSLIB00010145717 PEPMASS=375.116 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=MCE-DRUG NAME=JNJ-38877618 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(c1cc2c(cc1)nccc2)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145717 SCANS=15993 51.022774 0.881 78.033531 4.432 79.041351 9.594 89.0383 5.134 98.039772 0.344 104.049294 0.551 105.044441 1.49 111.031303 0.432 115.04155 0.753 116.049248 26.045 116.057976 0.416 116.064117 0.362 117.057129 1.942 118.052269 0.425 128.049545 0.706 129.044846 0.681 129.057083 9.735 134.059799 4.7 141.057388 0.256 142.052429 26.461 142.063416 0.387 143.049637 0.439 143.060211 8.883 144.055511 1.781 145.063248 0.951 148.055145 0.246 153.044388 0.361 155.060089 0.612 156.055359 4.096 158.03949 0.283 161.046906 1.023 168.056335 0.307 169.063354 1.282 170.059143 0.394 171.066666 0.71 172.05571 4.355 173.051102 1.197 178.046371 13.419 179.017471 0.517 179.054062 100.0 179.068237 1.893 179.082413 0.694 179.091019 0.765 179.10173 0.311 180.05574 0.683 185.050919 2.021 186.058823 1.834 191.054016 1.789 197.069611 2.167 199.066528 0.416 200.06221 0.406 203.060898 0.243 204.051605 0.419 205.057281 10.587 211.053986 0.694 212.062134 1.063 216.061951 0.448 221.064285 0.357 223.066895 1.594 224.062378 0.926 231.067398 0.255 248.062027 0.263 257.080902 0.307 258.077545 0.516 271.079865 0.379 278.084473 0.692 280.08728 0.854 300.092987 0.587 306.090881 0.587 307.09845 1.095 325.087738 0.378 326.096741 0.633 327.102509 0.534 355.110992 0.345 375.117126 7.08 END IONS BEGIN IONS TITLE=CCMSLIB00010145718 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145718 SCANS=15994 41.038452 0.543 42.033699 0.138 45.018627 0.166 45.021145 0.262 50.014988 0.111 51.022797 0.211 56.01281 0.325 56.04924 0.468 59.048874 0.124 69.033318 0.486 70.064789 0.548 71.072617 1.398 74.003304 0.731 74.014778 0.348 75.022606 0.238 76.030518 0.341 77.038277 0.531 78.046066 0.797 86.039642 0.374 87.02269 0.17 90.046188 0.105 91.054077 0.41 95.048798 0.387 98.01474 0.476 99.022591 0.278 100.030594 0.121 101.063042 0.168 102.046097 1.62 118.041382 0.255 122.014908 0.155 123.022575 0.113 124.030518 0.095 125.0382 0.333 126.046066 2.851 127.053894 0.542 145.064651 1.417 149.038391 0.251 149.701675 0.106 149.707642 0.119 149.70993 0.173 149.713089 0.193 149.715652 0.15 149.717972 0.203 149.721863 0.121 150.046249 2.61 151.054062 3.426 152.033356 0.157 152.061829 37.064999 152.073334 0.538 152.084122 0.255 152.090683 0.286 152.099518 0.087 153.057434 0.138 153.069626 11.358 153.080597 0.19 155.060226 0.784 156.006683 0.155 169.064713 2.92 170.05867 0.753 173.036774 0.352 173.517365 0.113 173.520844 0.151 173.522598 0.142 173.525131 0.153 173.529053 0.145 173.530884 0.104 176.01297 0.168 177.057266 0.216 178.065201 1.268 179.060043 0.853 179.073181 1.255 180.032486 0.185 180.043259 0.681 180.052032 0.459 180.080856 100.0 180.110397 0.68 180.117981 0.7 180.128876 0.278 180.139984 0.153 180.149124 0.08 181.005295 0.243 181.084015 0.222 190.050674 0.153 190.065155 7.98 196.075592 0.44 196.95343 0.098 199.015808 1.064 205.075821 0.195 206.083908 1.897 207.069046 0.081 207.091721 5.723 207.114868 0.092 208.075928 3.942 218.060165 6.466 224.94838 0.188 225.102676 3.432 236.070496 0.097 246.053925 0.125 251.081894 3.64 251.11171 0.085 263.081909 0.256 264.066254 0.213 265.13443 0.268 293.128967 0.698 321.12381 1.745 396.978058 0.217 425.00708 0.085 453.038208 0.121 470.149414 1.134 END IONS BEGIN IONS TITLE=CCMSLIB00010145719 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145719 SCANS=15995 45.021206 0.202 69.033417 1.114 91.054077 0.938 118.041382 0.585 149.710526 0.244 149.715256 0.29 152.063354 0.196 173.036774 0.806 173.520523 0.314 173.526962 0.298 176.013062 0.239 179.074081 0.227 180.043457 0.746 180.052078 0.566 180.081024 100.0 180.110748 0.462 180.118515 0.522 181.005295 0.556 181.084198 0.25 190.050674 0.351 190.065338 18.282 196.95343 0.226 199.015808 2.437 207.092056 5.408 208.07605 9.031 218.060394 6.313 224.94838 0.43 225.102707 7.863 236.070496 0.222 246.053925 0.286 251.081985 8.339 251.11171 0.194 263.081909 0.587 264.066254 0.487 265.13443 0.615 293.128967 1.599 321.12381 3.998 396.978058 0.497 425.00708 0.196 453.038208 0.276 470.149414 2.599 END IONS BEGIN IONS TITLE=CCMSLIB00010145720 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145720 SCANS=15996 45.021191 0.202 69.033417 1.114 91.054077 0.938 118.041382 0.585 149.710526 0.244 152.063354 0.196 173.036774 0.806 173.520523 0.314 176.013062 0.239 179.074081 0.227 180.043442 0.746 180.051971 0.566 180.081055 100.0 180.110748 0.462 180.118683 0.522 181.005295 0.556 181.084198 0.25 190.050674 0.351 190.065338 18.282 196.95343 0.226 199.015793 2.437 207.092102 5.408 208.076202 1.089 218.06044 5.062 224.94838 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010145721 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145721 SCANS=15997 45.021225 0.232 173.526962 0.382 180.043488 0.649 180.0522 0.555 180.081039 100.0 180.118698 0.649 190.065308 3.695 199.015884 0.988 207.091949 3.353 208.076096 11.556 218.06041 8.078 225.102814 8.421 236.070496 0.284 246.053925 0.365 251.082031 10.671 251.11171 0.248 263.082489 0.751 264.066406 0.623 265.13443 0.787 293.129089 2.046 321.123932 3.929 396.978058 0.636 425.00708 0.25 470.148834 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010145722 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145722 SCANS=15998 149.715256 0.823 180.080933 100.0 180.117554 0.555 190.065308 1.032 207.091949 1.242 208.075943 18.25 218.059814 2.102 225.1026 22.32 251.081818 6.359 263.081024 1.141 264.065948 0.668 293.128632 1.489 321.123718 11.349 453.038208 0.784 470.149475 7.377 END IONS BEGIN IONS TITLE=CCMSLIB00010145723 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145723 SCANS=15999 45.021191 0.202 69.033417 1.114 91.054108 0.938 118.041382 0.585 152.063354 0.196 173.036774 0.806 176.013062 0.239 179.074081 0.227 180.043442 0.746 180.051971 0.566 180.08107 100.0 180.110748 0.462 180.118683 0.522 181.005295 0.556 181.084198 0.25 190.050674 0.351 190.065353 18.282 196.95343 0.226 199.015854 2.437 207.092133 5.408 208.076202 1.089 218.060455 5.062 224.94838 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010145724 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145724 SCANS=16000 45.021225 0.232 173.526962 0.382 180.043488 0.649 180.0522 0.555 180.081039 100.0 180.118698 0.649 190.065338 3.695 199.0159 0.988 207.092026 3.353 208.076096 11.556 218.060379 8.078 225.102829 8.421 236.070496 0.284 246.053925 0.365 251.082001 10.671 251.11171 0.248 263.082489 0.751 264.066406 0.623 265.13443 0.787 293.129089 2.046 321.12384 3.929 396.978058 0.636 425.00708 0.25 470.148834 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010145725 PEPMASS=470.15 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=MCE-DRUG NAME=KK8645V7LE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 INCHIAUX=OJPLJFIFUQPSJR-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145725 SCANS=16001 180.080933 100.0 180.117554 0.555 190.065308 1.032 207.091949 1.242 208.075943 18.25 218.059814 2.102 225.102585 22.32 251.081787 6.359 263.081024 1.141 264.065948 0.668 293.128632 1.489 321.123657 11.349 453.038208 0.784 470.149353 7.377 END IONS BEGIN IONS TITLE=CCMSLIB00010145726 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145726 SCANS=16002 51.022804 0.633 53.038555 0.645 65.038429 1.442 77.038361 7.815 78.033707 0.504 90.033707 1.442 92.049278 1.179 95.048965 6.621 104.0494 0.655 105.033134 0.752 105.044563 1.343 115.054314 0.426 129.044708 0.66 139.054184 1.14 140.049469 0.455 141.069748 2.173 146.05986 2.833 149.70784 0.393 149.710251 1.065 149.712112 0.959 149.7146 1.582 149.717163 1.542 149.720657 0.847 149.723038 0.652 149.724915 0.421 152.062332 0.46 162.560089 0.426 163.061111 0.376 165.05397 0.415 165.069855 20.506001 166.065201 6.837 167.072937 4.215 168.080963 1.103 173.516861 0.488 173.519333 0.642 173.52449 0.681 173.527145 0.645 173.531143 0.405 177.057205 0.401 184.075638 0.667 188.0457 0.466 190.065247 1.461 191.060196 1.601 191.074738 0.728 192.068115 4.704 192.082779 1.342 193.075546 2.789 193.09021 1.569 195.091766 0.891 203.05957 0.391 205.076126 11.585 205.098419 0.41 206.084152 0.852 217.064346 0.463 218.069244 1.163 218.084244 2.225 219.079453 3.728 220.087143 2.638 222.089935 0.48 222.100616 1.424 222.103622 0.499 222.598587 0.498 223.086304 1.358 223.10022 0.498 224.06163 0.777 229.076782 0.352 238.06485 1.243 239.073013 0.521 240.080368 1.534 241.087311 0.775 242.083176 0.711 242.098572 0.387 243.092834 0.495 249.057755 0.384 251.072433 0.905 252.079453 0.5 253.077713 0.665 254.095901 0.573 255.091202 0.886 256.082825 2.002 256.099792 0.449 264.067047 0.496 265.075653 1.285 266.083649 2.663 267.087189 0.493 267.090607 1.022 268.09906 2.123 269.107117 1.711 270.102631 0.378 279.091431 0.766 280.087097 1.095 281.094543 0.991 291.079437 0.762 292.087128 1.215 293.095215 6.101 294.102936 8.889 295.110535 2.745 296.079041 0.4 296.118408 62.636002 296.19693 0.504 307.112213 0.504 308.118469 0.38 324.113007 100.0 324.202759 0.681 325.117188 0.474 443.186737 12.751 474.22821 3.821 END IONS BEGIN IONS TITLE=CCMSLIB00010145727 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145727 SCANS=16003 105.033188 0.743 146.060104 1.502 173.519257 0.526 222.089462 0.366 222.099045 0.584 222.598724 0.463 223.099991 0.498 256.082733 1.314 296.118164 33.272999 324.112915 100.0 324.202759 0.681 325.117188 0.474 443.186737 12.751 474.22821 3.821 END IONS BEGIN IONS TITLE=CCMSLIB00010145728 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145728 SCANS=16004 105.033432 0.929 146.060104 1.885 173.520065 0.649 222.089462 0.459 256.083191 0.595 296.118164 41.762001 324.112793 100.0 324.201447 0.591 325.116486 0.531 END IONS BEGIN IONS TITLE=CCMSLIB00010145729 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145729 SCANS=16005 105.032982 0.743 222.099045 0.584 222.598724 0.463 223.099991 0.498 256.082458 1.314 324.112915 100.0 324.203644 0.681 325.117798 0.474 443.186707 4.878 END IONS BEGIN IONS TITLE=CCMSLIB00010145730 PEPMASS=474.229 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=MCE-DRUG NAME=BMS-833923 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145730 SCANS=16006 105.033157 2.014 173.518463 1.624 222.598724 1.215 256.082825 3.412 324.113159 100.0 443.186737 39.353001 474.22821 11.793 END IONS BEGIN IONS TITLE=CCMSLIB00010145731 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145731 SCANS=16007 51.022804 1.777 53.038506 0.891 54.022114 0.847 68.049171 1.332 77.038239 6.96 95.048775 12.664 105.033119 100.0 105.042747 1.651 105.045624 2.535 105.05014 0.911 119.048996 0.873 144.055405 1.071 145.039703 0.887 146.047134 2.749 149.6987 1.148 149.71344 4.185 149.720444 3.247 149.723267 3.21 171.066574 1.632 172.0504 1.907 173.518265 1.487 173.521683 1.904 173.527908 1.665 173.530106 1.462 174.042267 2.524 174.06633 1.144 174.091537 1.201 191.04509 3.284 193.060959 2.173 199.049377 1.616 199.063065 1.189 200.045425 5.115 200.069 1.046 201.076859 1.292 202.060959 1.138 211.085159 2.061 212.093048 7.005 213.07695 1.112 215.055817 1.458 218.057449 0.863 226.073273 1.411 227.056137 3.53 227.080612 8.534 228.063812 0.977 229.071381 1.565 240.08815 18.754999 241.071869 2.671 242.103973 1.463 243.087173 1.509 253.060287 2.844 256.08252 2.013 268.083038 48.834999 270.098724 8.044 271.070374 5.602 486.188263 34.66 END IONS BEGIN IONS TITLE=CCMSLIB00010145732 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145732 SCANS=16008 51.022804 1.777 53.038506 0.891 54.022114 0.847 68.049171 1.332 77.038239 6.96 95.048775 12.664 105.033119 100.0 105.042747 1.651 105.045624 2.535 105.05014 0.911 119.048996 0.873 144.055405 1.071 145.039703 0.887 146.047134 2.749 171.066574 1.632 172.0504 1.907 173.522018 1.904 173.524017 1.803 173.527908 1.665 173.530106 1.462 174.042267 2.524 174.06633 1.144 174.091537 1.201 191.04509 3.284 193.060959 2.173 199.049377 1.616 199.063065 1.189 200.045425 5.115 200.069 1.046 201.076859 1.292 202.060959 1.138 211.085159 2.061 212.093048 7.005 213.07695 1.112 215.055817 1.458 218.057449 0.863 226.073273 1.411 227.056137 3.53 227.080612 8.534 228.063812 0.977 229.071381 1.565 240.08815 18.754999 241.071869 2.671 242.103973 1.463 243.087173 1.509 253.060287 2.844 256.08252 2.013 268.083038 48.834999 270.098724 8.044 271.070374 5.602 486.18811 34.66 END IONS BEGIN IONS TITLE=CCMSLIB00010145733 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145733 SCANS=16009 51.022804 1.777 53.038506 0.891 68.049171 1.332 77.038239 6.96 95.048775 12.664 105.033119 100.0 105.042747 1.651 105.045624 2.535 105.05014 0.911 119.048996 0.873 144.055405 1.071 145.039703 0.887 146.047134 2.749 171.066574 1.632 172.0504 1.907 173.521103 1.904 173.524017 1.803 174.042267 2.524 174.06633 1.144 174.091537 1.201 191.04509 3.284 193.060959 2.173 199.049377 1.616 199.063065 1.189 200.045425 5.115 200.069 1.046 201.076859 1.292 202.060959 1.138 211.085159 2.061 212.093048 7.005 213.07695 1.112 215.055817 1.458 218.057449 0.863 226.073273 1.411 227.056137 3.53 227.080612 8.534 228.063812 0.977 229.071381 1.565 240.08815 18.754999 241.071869 2.671 242.103973 1.463 243.087173 1.509 253.060287 2.844 256.08252 2.013 268.083038 48.834999 270.098724 8.044 271.070374 5.602 END IONS BEGIN IONS TITLE=CCMSLIB00010145735 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145735 SCANS=16011 54.022114 2.442 173.523026 5.027 173.530106 4.217 486.188019 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145736 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145736 SCANS=16012 51.022835 1.777 53.038506 0.891 68.049171 1.332 77.038269 6.96 95.048805 12.664 105.033157 100.0 105.0457 2.535 105.05014 0.911 119.048996 0.873 144.055405 1.071 145.039703 0.887 146.047134 2.749 171.06662 1.632 172.0504 1.907 173.521103 1.904 174.042358 2.524 174.06633 1.144 174.091537 1.201 191.045105 3.284 193.060959 2.173 199.049377 1.616 199.063065 1.189 200.045425 5.115 200.069 1.046 201.076859 1.292 202.060959 1.138 211.085312 2.061 212.093079 7.005 213.07695 1.112 215.055817 1.458 218.057449 0.863 226.073181 1.411 227.056274 3.53 227.080627 8.534 228.063812 0.977 229.071381 1.565 240.088196 18.754999 241.071701 2.671 242.103973 1.463 243.087173 1.509 253.060242 2.844 256.082275 2.013 268.083038 48.834999 270.098724 8.044 271.070251 5.602 END IONS BEGIN IONS TITLE=CCMSLIB00010145738 PEPMASS=584.165 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=MCE-DRUG NAME=Fostemsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O INCHI=InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) INCHIAUX=SWMDAPWAQQTBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145738 SCANS=16014 54.022114 2.442 173.523026 5.027 486.18811 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145739 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145739 SCANS=16015 42.033794 0.686 44.049412 7.548 50.015106 0.423 51.022976 0.631 55.054077 0.81 56.049335 0.616 63.022911 1.093 65.038513 0.619 68.049416 0.554 70.064941 2.443 74.015053 1.03 75.022896 0.905 76.030746 0.699 77.038544 0.445 78.046364 1.085 82.064957 0.431 84.959564 0.634 86.015091 0.201 87.022896 1.692 88.018188 0.244 89.038528 0.907 90.046371 0.607 91.054077 0.762 92.049309 2.016 95.049118 1.842 98.015083 1.71 99.022896 0.759 100.030746 0.391 102.046379 1.995 104.049324 0.694 105.044716 0.337 106.064926 0.491 110.015091 0.721 111.022911 1.33 112.018089 0.278 113.038551 0.661 114.033798 0.459 115.054176 1.903 117.069855 0.674 122.015053 1.015 123.022911 0.657 124.030762 0.477 125.038567 0.706 126.046356 2.159 127.054207 1.454 128.049423 0.299 128.062012 6.908 129.044662 0.244 129.069778 4.743 130.065063 0.74 130.07756 2.645 131.999405 0.372 133.007294 0.37 134.015106 0.534 135.022949 0.474 137.038559 1.559 138.033783 0.594 138.046417 0.526 139.054245 1.096 140.049469 2.273 141.057602 0.204 142.064758 0.839 143.04921 0.257 143.072998 0.829 144.081116 0.511 145.064819 2.651 146.014923 0.241 147.08049 3.445 148.030716 0.307 149.038589 0.621 149.71373 0.793 149.716141 1.246 149.718857 0.573 149.728165 0.224 150.046417 5.828 151.041641 0.363 151.05426 2.053 152.0495 0.919 152.062057 17.712999 153.044785 0.946 153.057327 1.293 153.06987 5.728 154.065125 1.767 155.060303 1.468 155.072906 0.3 156.080811 6.963 157.052185 0.193 157.076004 2.162 157.08847 0.315 158.01503 0.215 159.105057 0.442 161.038605 2.422 162.046417 1.594 163.054276 7.788 164.04953 4.694 164.062103 1.589 165.044846 0.41 165.057373 0.707 165.069962 2.998 166.065231 1.169 167.073105 0.295 169.064911 13.136 170.060181 2.482 171.055405 0.425 173.038773 0.329 173.518738 0.404 173.521469 0.209 173.524261 0.61 173.526291 0.426 173.530518 0.555 174.046524 5.39 175.041794 1.078 175.054382 0.484 176.049683 0.445 176.062225 4.784 177.057465 8.012 177.069992 1.189 178.052841 0.373 178.065247 11.652 178.077896 1.542 179.060532 3.601 179.07309 3.151 179.086197 0.974 180.055771 0.625 180.068634 0.343 180.080948 43.188999 180.09024 0.272 181.076279 1.398 181.088791 0.709 183.068115 0.277 185.038788 0.5 185.059875 0.379 186.033859 0.219 186.0466 0.644 187.04184 0.462 187.054367 2.399 188.049576 4.51 188.062149 0.913 189.057404 1.468 189.069977 4.667 190.065231 8.294 191.06044 1.539 191.072968 5.023 192.068268 4.435 192.080795 0.308 192.082428 0.931 193.052246 0.201 193.064941 0.795 193.076218 1.346 193.102173 0.606 194.060196 1.469 195.055435 0.67 195.092148 1.154 196.075897 0.391 198.046494 1.256 199.041763 0.308 199.054306 0.476 200.062195 2.349 201.057449 2.765 201.069931 0.385 202.065308 1.262 202.07785 1.638 203.060593 3.104 203.07309 3.273 203.08577 1.006 204.055939 0.559 204.068436 2.615 204.080948 16.007999 204.086761 0.223 205.064819 0.401 205.067444 0.29 205.071915 0.754 205.076233 52.997002 205.088638 11.437 206.084091 13.302 206.096588 2.793 207.068085 0.392 207.091949 8.787 208.099869 1.452 212.049698 0.472 213.057465 0.513 214.065338 2.883 215.060608 1.784 215.073196 0.661 215.085876 0.259 216.068451 5.703 216.080994 2.798 217.07637 1.821 217.088791 2.92 218.080368 0.448 218.08371 0.799 218.097397 1.092 219.092194 3.801 220.112396 3.256 223.087219 1.334 227.060242 0.333 227.073074 0.324 228.068344 0.207 228.081604 0.592 229.076462 1.934 230.084305 4.659 230.096817 1.585 231.09198 17.087999 232.099792 12.313 233.070984 0.495 233.10759 1.442 234.078964 0.525 235.087082 1.749 236.095169 1.536 241.075958 0.32 242.084045 0.286 243.09227 0.713 245.107956 2.546 246.115891 0.84 247.087875 0.637 247.123474 3.9 248.131195 1.521 252.089752 1.482 253.096512 0.63 263.104584 0.416 265.097809 2.985 276.150787 1.061 279.113495 0.963 293.129395 0.719 304.145721 3.868 321.171204 19.361 322.155426 100.0 322.243073 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010145740 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145740 SCANS=16016 42.033794 0.686 44.049404 7.548 55.054077 0.81 56.049335 0.616 65.038437 0.619 68.049416 0.554 70.064941 2.443 82.064957 0.431 84.959564 0.634 91.054031 0.762 92.049309 2.016 104.049324 0.694 106.064926 0.491 115.054092 1.903 117.069855 0.674 128.062012 4.372 129.069763 4.743 130.065063 0.74 130.07756 2.645 142.064758 0.839 143.072998 0.829 144.081116 0.511 145.06485 1.606 147.080521 3.445 151.054672 0.581 152.062164 0.825 153.069763 1.151 154.06514 1.767 155.060181 1.182 156.080826 6.466 157.075989 2.162 159.105057 0.442 165.069962 0.795 169.064957 0.485 173.518738 0.404 173.524597 0.518 173.530518 0.555 178.064896 1.678 178.078369 1.227 179.072861 0.673 179.08725 0.433 180.081039 14.111 181.076279 0.993 191.072601 0.912 192.068314 2.476 192.08287 0.931 193.076218 1.346 193.102173 0.606 195.092148 1.154 202.077789 0.667 203.085785 1.006 204.0811 2.146 205.076385 15.686 206.084305 5.377 207.092072 8.787 208.100021 1.452 215.073608 0.45 217.076843 1.584 218.080368 0.448 218.083038 0.799 218.097656 1.092 219.092392 3.801 220.112396 3.256 223.087219 1.334 228.082031 0.592 229.076859 1.213 230.085266 1.043 230.097244 0.653 231.092285 5.637 232.100128 5.106 233.107697 1.442 234.078964 0.525 235.087097 1.749 236.095169 1.536 243.09227 0.713 245.107956 2.546 246.115891 0.84 247.087875 0.637 247.123474 3.9 248.131195 1.521 252.089752 1.482 253.096512 0.63 263.104584 0.416 265.097809 2.985 276.150787 1.061 279.113495 0.963 293.129395 0.719 304.145996 3.868 321.171204 19.361 322.155426 100.0 322.243073 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010145741 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145741 SCANS=16017 42.03384 1.956 44.049412 18.42 55.054096 3.615 56.049339 2.715 70.064957 10.903 82.064957 1.925 84.959526 2.83 91.05407 3.22 92.049347 6.018 104.049385 2.182 106.06501 1.881 117.069557 1.847 128.061981 3.84 129.069794 7.435 130.06514 3.301 130.077576 7.532 142.064789 2.921 143.073135 3.7 144.081116 2.28 147.080551 7.767 154.065216 3.991 156.080795 28.858 157.076035 5.773 159.105057 1.972 173.530518 2.477 178.064178 1.842 179.08725 1.933 180.081039 53.765999 181.076324 4.43 191.072021 1.929 192.06842 6.825 193.076157 2.482 193.102173 2.703 195.092148 5.149 203.08577 4.49 204.081024 3.842 205.076309 38.200001 206.08429 11.459 207.092102 39.216 208.099991 6.478 217.076324 2.51 218.080368 2.002 218.097733 3.492 219.092407 7.598 220.112366 14.531 223.087219 5.954 230.097244 2.915 231.09227 10.132 232.100113 22.787001 233.107681 6.434 235.08696 7.807 236.095139 6.856 245.108063 11.364 246.116333 3.749 247.123474 17.403999 248.13089 6.788 252.089645 6.614 253.096512 2.812 263.104584 1.857 265.097992 8.635 276.150787 4.735 279.113495 4.298 293.129669 3.209 304.145721 17.263 322.155945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145742 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145742 SCANS=16018 173.518738 0.404 304.146576 2.3 321.171204 19.361 322.155273 100.0 322.243073 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010145743 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145743 SCANS=16019 42.033768 4.373 44.0494 48.116001 55.054058 4.634 56.049332 3.928 65.038437 3.948 68.049416 3.53 70.064919 11.124 84.959602 3.673 91.053993 4.857 92.049278 12.851 104.049278 4.425 106.064857 3.132 115.054092 12.131 117.070038 4.297 128.062027 27.871 129.069748 30.24 130.064957 3.95 130.077545 16.864 142.064728 5.35 143.0728 3.988 145.06485 10.24 147.080505 21.965 151.054672 3.701 152.062164 5.26 153.069763 7.338 154.065094 11.262 155.060181 7.534 156.080856 30.577999 157.075958 13.783 165.069962 5.067 169.064957 3.095 173.524597 3.302 178.065063 10.698 178.078369 7.822 179.072861 4.289 180.081039 89.960999 181.076233 4.749 191.072876 5.814 192.068253 15.786 192.08287 5.936 193.076233 8.582 202.077789 4.25 203.085815 4.87 204.081131 13.68 205.076416 100.0 206.08432 34.277 207.09198 24.586 208.100113 3.37 215.073608 2.869 217.077026 10.096 218.083038 5.095 218.09761 6.959 219.092392 24.23 220.112457 12.319 228.082031 3.772 229.076859 7.733 230.085266 6.649 231.0923 35.938 232.100143 29.598 233.107727 5.413 234.078964 3.347 235.087448 4.291 236.095261 3.386 243.09227 4.544 245.107849 16.031 246.115265 3.679 247.087875 4.06 247.123474 9.449 248.131561 7.761 252.08992 6.232 265.097687 19.030001 293.129089 4.174 304.145508 4.117 322.156372 17.316 END IONS BEGIN IONS TITLE=CCMSLIB00010145744 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145744 SCANS=16020 42.03384 1.956 44.049412 18.42 55.054096 3.615 56.049339 2.715 70.064957 10.903 82.064957 1.925 84.959526 2.83 91.05407 3.22 92.049347 6.018 104.049385 2.182 106.06501 1.881 117.069557 1.847 128.061981 3.84 129.069794 7.435 130.06514 3.301 130.077576 7.532 142.064789 2.921 143.073135 3.7 144.081116 2.28 147.080551 7.767 154.065216 3.991 156.080795 28.858 157.076035 5.773 159.105057 1.972 178.064178 1.842 179.08725 1.933 180.081055 53.765999 181.076324 4.43 191.072021 1.929 192.06842 6.825 193.076157 2.482 193.102173 2.703 195.092148 5.149 203.08577 4.49 204.081024 3.842 205.076309 38.200001 206.08429 11.459 207.092102 39.216 208.099991 6.478 217.076324 2.51 218.080368 2.002 218.097733 3.492 219.092407 7.598 220.112366 14.531 223.087219 5.954 230.097244 2.915 231.09227 10.132 232.100113 22.787001 233.107681 6.434 235.08696 7.807 236.095139 6.856 245.108063 11.364 246.116333 3.749 247.123474 17.403999 248.13089 6.788 252.089645 6.614 253.096512 2.812 263.104584 1.857 265.097992 8.635 276.150787 4.735 279.113495 4.298 293.129669 3.209 304.145721 17.263 322.155975 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145745 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=MCE-DRUG NAME=1038915-58-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1 INCHIAUX=PCHKPVIQAHNQLW-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145745 SCANS=16021 304.146576 2.3 321.171204 19.361 322.155273 100.0 322.243073 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010145746 PEPMASS=364.129 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=MCE-DRUG NAME=9-Aminocamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 INCHIAUX=FUXVKZWTXQUGMW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145746 SCANS=16022 40.457664 2.02 40.45982 1.539 57.033504 8.008 63.022896 1.152 67.05423 0.384 75.022888 0.709 77.038528 0.578 87.022881 1.705 88.018097 0.404 89.038574 0.63 91.054222 0.546 95.049103 1.264 98.01503 0.621 101.038567 0.405 102.046394 1.496 105.04464 0.451 110.015099 0.432 111.022911 1.05 113.038475 0.482 115.054276 0.851 116.049484 2.28 119.049095 1.326 123.022865 0.451 128.049454 2.649 129.044724 1.315 129.057327 3.993 130.065125 1.419 134.060074 0.48 137.038574 0.86 138.033905 0.383 138.046463 0.996 139.041809 0.397 139.054276 1.335 140.049469 2.416 142.052582 1.742 143.060349 1.801 146.060043 0.655 149.038742 0.519 149.702133 0.54 149.710724 0.439 149.714554 1.833 149.716843 1.731 149.719543 1.043 149.723358 0.376 149.727753 0.63 150.046356 0.891 151.054214 0.411 152.049393 1.255 152.062057 0.753 153.044632 0.47 153.057297 0.457 154.05249 0.382 154.06514 1.224 155.060349 24.783001 156.068161 7.287 157.076004 1.49 158.083801 1.137 161.038589 3.183 161.07103 0.409 162.033936 0.411 162.046432 1.012 163.041748 0.481 163.054306 4.194 164.049515 4.621 164.062088 1.145 165.044937 0.801 165.057388 1.294 165.070023 0.599 166.065216 2.096 167.060532 0.828 167.072998 1.341 168.068222 0.973 169.064926 2.912 169.076019 0.537 170.060394 0.583 173.521484 0.459 173.524063 1.203 173.526215 0.921 173.531113 0.775 174.04657 1.133 175.041779 1.104 176.049606 0.84 176.062149 1.596 177.044876 1.177 177.057434 2.342 178.065247 3.359 179.060455 2.487 179.072968 0.541 180.080887 0.504 181.063675 0.526 181.07608 1.273 182.071457 3.208 182.083969 1.647 183.069473 0.407 183.074341 0.5 183.079224 56.173 183.091736 0.9 184.087051 6.566 185.038879 0.369 186.033783 0.502 187.041779 0.677 187.054413 0.865 188.049561 5.726 189.044922 0.398 189.057404 5.387 189.069946 0.537 190.052567 0.998 190.065201 9.065 191.060455 2.543 191.072998 8.193 192.068222 9.349 192.080841 1.84 193.064758 0.734 193.076096 6.352 193.088745 0.647 194.060226 0.705 194.083893 1.613 194.096436 0.473 195.079117 0.513 195.09169 2.73 196.087021 8.165 197.094681 2.083 198.102676 0.947 199.04184 0.484 200.062317 0.417 201.044891 0.649 201.057358 3.446 202.052765 0.68 202.06517 2.247 203.060501 1.223 203.073181 0.786 204.080887 3.427 205.076126 2.056 205.088608 0.988 206.083984 1.83 207.079239 0.917 207.091797 1.836 208.086853 0.461 208.09967 0.713 209.094833 1.18 209.107605 1.947 210.102753 0.863 216.068405 1.354 217.076172 1.828 218.071289 0.35 218.08403 3.357 219.079376 0.535 219.091843 7.77 220.087128 10.632 220.09967 2.022 221.094864 7.826 221.107574 11.159 222.102127 1.106 222.115356 0.816 224.082047 0.397 224.119095 0.863 229.076248 1.501 230.071457 0.57 230.083969 0.357 231.079269 0.567 231.092041 1.034 232.087067 1.122 232.099731 2.179 233.09491 5.931 233.107834 0.651 234.102768 40.012001 235.083252 0.757 235.110565 35.287998 236.118439 19.469999 236.145508 0.792 241.07637 0.391 242.08403 0.773 243.091919 0.664 244.087006 0.947 244.099762 0.466 245.09491 0.475 245.107574 0.486 246.102707 1.167 247.086121 0.889 247.110535 0.824 247.113693 1.324 247.123047 0.862 248.08194 0.955 248.094193 0.488 248.118683 2.327 249.089676 1.156 249.126129 0.889 249.138748 0.403 250.097809 3.192 257.094757 0.408 258.102753 0.773 259.111298 1.052 260.118256 1.298 261.09024 1.06 261.124451 0.967 262.097717 3.596 262.133698 1.091 263.105347 20.886 264.11319 49.143002 264.14917 3.904 272.118164 0.393 274.134216 2.717 275.117279 1.099 276.113861 1.86 276.150238 1.532 277.121704 2.491 287.105774 0.404 290.092682 0.979 290.129364 2.771 291.101044 1.141 292.144745 9.985 302.128937 1.149 303.113068 0.391 304.108704 1.091 305.116028 0.569 318.124176 2.875 320.139496 84.976997 335.089874 2.682 364.129364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145747 PEPMASS=364.129 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=MCE-DRUG NAME=9-Aminocamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 INCHIAUX=FUXVKZWTXQUGMW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145747 SCANS=16023 40.457664 2.02 40.45982 1.539 57.033485 8.008 173.531113 0.775 181.075912 0.858 182.071609 0.96 183.079208 36.099998 184.087112 3.119 196.087006 8.165 197.094604 2.083 198.102692 0.947 209.107758 1.275 210.102722 0.811 219.091812 4.609 220.087341 9.606 221.093933 3.294 221.107925 3.794 222.100845 0.745 224.119095 0.863 233.095184 0.728 234.102737 20.27 235.083252 0.757 235.110535 34.112999 236.118408 15.931 236.145508 0.792 246.102707 1.033 247.085098 0.889 247.113693 1.324 248.119553 1.074 249.125946 0.799 250.097809 3.192 259.111908 1.052 261.09024 1.06 261.124451 0.967 262.097992 3.544 263.105347 13.012 264.113312 20.228001 264.14743 1.655 274.134247 2.717 275.116699 1.099 276.114258 1.56 276.150574 1.532 277.121887 2.491 290.092682 0.979 290.129364 2.771 291.101379 1.141 292.144775 9.985 302.129089 1.149 304.109009 1.091 318.124176 2.875 320.139557 84.976997 335.089874 2.682 364.129364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145748 PEPMASS=364.129 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=MCE-DRUG NAME=9-Aminocamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 INCHIAUX=FUXVKZWTXQUGMW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145748 SCANS=16024 57.033497 22.181999 173.531113 2.148 181.075912 2.378 182.071609 2.659 183.079178 100.0 184.087097 8.641 196.086945 22.617001 197.094681 5.77 198.102509 2.623 209.107758 3.533 210.102722 2.246 219.091812 12.768 220.087341 26.610001 221.093933 9.124 221.108337 10.51 222.100845 2.063 224.119095 2.391 233.095184 2.018 234.102661 56.147999 235.110474 94.494003 236.118378 44.130001 236.145508 2.195 246.102707 2.86 247.085098 2.464 247.113693 3.667 248.119553 2.976 249.125946 2.214 250.097534 8.842 259.111908 2.914 261.09024 2.937 261.124451 2.68 262.097687 9.818 263.105255 30.32 264.11319 48.599998 264.147247 4.585 274.134186 7.525 275.116699 3.043 276.114258 4.322 277.121307 6.899 290.092682 2.713 290.129486 7.675 292.144623 14.925 304.109222 3.022 318.124115 2.178 320.139221 31.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010145749 PEPMASS=364.129 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=MCE-DRUG NAME=9-Aminocamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 INCHIAUX=FUXVKZWTXQUGMW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145749 SCANS=16025 40.457664 2.02 40.45982 1.539 320.139496 12.534 364.129364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145750 PEPMASS=364.129 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=MCE-DRUG NAME=9-Aminocamptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1 INCHIAUX=FUXVKZWTXQUGMW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145750 SCANS=16026 57.033463 5.515 183.079285 21.014 184.087128 2.63 196.087112 5.63 197.094482 1.342 198.102905 0.914 221.107056 2.113 234.103378 3.0 235.083252 0.891 235.110641 25.615 236.118484 8.432 250.09845 1.576 262.098907 1.471 263.105408 15.313 264.113403 23.804001 264.147644 1.619 274.134369 2.24 276.150574 1.803 277.123016 1.467 290.092712 1.019 290.12915 1.887 291.101379 1.342 292.144836 11.751 302.129089 1.352 304.108673 0.911 318.124176 3.383 320.139618 100.0 335.089874 3.157 364.129547 5.666 END IONS BEGIN IONS TITLE=CCMSLIB00010145751 PEPMASS=270.171 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=MCE-DRUG NAME=rizatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2 INCHI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 INCHIAUX=ULFRLSNUDGIQQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145751 SCANS=16027 42.033859 1.229 43.041695 0.301 44.049553 4.996 44.979435 0.204 45.987183 0.568 46.995033 2.328 48.990898 0.093 50.283192 0.195 51.02298 0.296 51.939949 0.731 53.038635 0.391 54.033882 0.202 56.049458 0.421 56.964813 0.25 58.061459 0.485 58.065083 79.860001 58.06823 2.017 58.071743 0.681 61.010609 3.113 62.015125 0.206 62.01844 5.482 63.022949 3.229 63.026283 1.215 63.997772 0.273 64.014206 0.43 65.038589 2.916 66.046524 0.099 67.93483 0.563 68.942703 0.198 74.01506 0.236 75.022942 0.504 76.030762 0.183 77.038582 0.726 78.033798 0.102 78.046387 0.298 79.021164 1.014 79.054184 0.18 80.049492 2.521 83.912018 0.119 83.92981 0.111 85.945419 0.179 86.015068 0.132 87.022911 0.324 88.030769 0.227 89.038574 5.085 90.04641 2.662 91.054253 6.919 92.049454 0.114 92.062172 0.095 93.057335 0.833 95.049149 0.677 97.927673 0.126 101.038567 0.153 102.04641 0.566 103.054245 0.8 104.049454 0.225 105.044746 0.161 105.069939 0.183 106.065178 0.254 113.038567 0.387 114.04644 0.353 115.041664 0.108 115.054245 18.83 115.05864 0.257 116.0495 1.014 116.06208 3.867 117.057335 4.054 117.069908 0.636 118.065178 1.089 119.049171 0.241 119.07309 0.096 126.04641 0.29 127.054253 0.252 128.049515 1.389 128.062103 1.371 129.044724 0.277 129.057358 0.153 129.069901 1.09 129.953934 0.272 130.065201 2.307 131.073013 0.677 131.085556 1.193 132.056671 0.093 132.080917 0.092 134.060074 0.407 139.054306 0.401 140.049545 0.54 141.057358 3.229 141.069962 2.262 142.065201 12.066 142.067551 0.153 143.066376 0.287 143.073013 40.285999 143.075516 0.519 143.079361 0.343 143.081436 0.143 144.080856 3.158 145.06488 0.283 145.08873 0.135 145.948898 0.233 146.060104 0.544 147.928055 0.096 147.9646 0.483 149.715561 0.371 149.717819 0.154 152.049683 0.097 152.062088 0.159 153.057388 0.152 154.065231 0.977 155.060379 0.161 155.072998 0.354 155.085526 0.092 156.077026 0.089 156.080887 10.098 157.088699 11.992 158.082382 0.104 158.086563 0.224 158.088806 0.684 158.096512 92.837997 158.103943 0.6 158.106354 0.214 158.108566 0.186 158.110901 0.122 158.127106 0.27 160.075851 0.301 161.943832 0.087 162.951614 0.506 163.959503 2.869 165.975189 0.704 166.065323 0.359 167.073227 0.391 168.081055 0.341 169.088806 0.274 170.096649 2.741 171.091843 0.095 171.104385 0.643 172.112274 13.23 173.522736 0.189 173.525055 0.191 173.943802 0.193 179.954575 0.649 184.112366 0.289 186.115524 0.26 190.946854 0.303 191.954453 3.125 192.962738 0.242 201.095062 0.596 201.103638 0.482 201.127838 0.296 201.138855 100.0 201.149963 0.304 201.173172 0.543 201.183273 0.799 201.19577 0.247 207.960999 0.212 209.965134 4.301 225.114105 1.221 227.975555 0.412 241.974304 0.425 252.965775 0.194 269.967896 0.358 270.171875 5.469 END IONS BEGIN IONS TITLE=CCMSLIB00010145752 PEPMASS=270.171 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=MCE-DRUG NAME=rizatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2 INCHI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 INCHIAUX=ULFRLSNUDGIQQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145752 SCANS=16028 42.033764 1.109 43.04163 0.204 44.049423 1.074 45.987049 0.494 46.9949 1.034 50.283192 0.195 51.9398 0.575 56.049355 0.287 58.061169 0.485 58.064983 74.665001 58.068382 2.017 58.071743 0.681 61.010494 3.113 62.018349 5.482 63.026234 1.215 64.014046 0.332 67.934685 0.301 79.021057 0.957 91.054131 0.438 115.054108 0.306 117.057076 0.277 128.062195 0.409 129.069595 0.331 130.065247 0.551 131.085403 0.517 141.06987 0.757 143.073059 7.593 144.080933 0.722 147.964691 0.409 154.065399 0.297 156.080902 9.82 157.088776 2.332 158.096603 37.965 158.127106 0.27 162.951614 0.506 163.959564 0.81 165.975235 0.704 170.096695 0.714 172.112427 2.225 173.943802 0.193 179.954575 0.649 190.946854 0.303 191.954453 3.125 192.962738 0.242 201.095062 0.596 201.103638 0.482 201.138855 100.0 201.173172 0.543 201.183273 0.799 201.19577 0.247 207.960999 0.212 209.965134 4.301 225.114105 1.221 227.975555 0.412 241.974304 0.425 252.965775 0.194 269.967896 0.358 270.171875 5.469 END IONS BEGIN IONS TITLE=CCMSLIB00010145753 PEPMASS=270.171 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=MCE-DRUG NAME=rizatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2 INCHI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 INCHIAUX=ULFRLSNUDGIQQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145753 SCANS=16029 42.033764 1.485 43.04163 0.273 44.049389 1.438 45.987049 0.661 46.9949 1.385 51.9398 0.769 56.049355 0.384 58.061169 0.649 58.064945 100.0 58.06839 2.702 58.070068 2.386 58.071743 0.912 58.073704 0.491 61.010483 4.169 62.018299 7.342 63.026131 0.84 64.014046 0.444 67.934685 0.403 79.021034 1.281 91.054131 0.586 115.054108 0.41 117.057076 0.371 128.062195 0.548 129.069595 0.443 130.065247 0.738 131.085403 0.692 141.06987 1.014 143.073059 10.17 144.080872 0.695 154.065399 0.397 156.080902 13.152 157.088776 3.124 158.096588 34.231998 163.959579 1.059 170.096634 0.718 172.112671 0.524 END IONS BEGIN IONS TITLE=CCMSLIB00010145754 PEPMASS=270.171 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=MCE-DRUG NAME=rizatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2 INCHI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 INCHIAUX=ULFRLSNUDGIQQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145754 SCANS=16030 50.283192 0.195 58.065178 7.848 62.018467 0.896 63.026302 0.552 144.080994 0.314 147.964691 0.327 158.096588 19.191999 162.951584 0.32 163.959564 0.37 165.975296 0.4 170.096878 0.215 172.112244 1.045 179.9543 0.325 190.946823 0.303 191.954407 3.125 201.094849 0.545 201.103638 0.482 201.138763 100.0 201.172745 0.543 201.183304 0.799 207.961426 0.212 209.964951 4.301 225.113998 0.809 227.975662 0.412 241.973907 0.425 252.965775 0.194 269.967896 0.358 270.171783 5.469 END IONS BEGIN IONS TITLE=CCMSLIB00010145755 PEPMASS=270.171 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=MCE-DRUG NAME=rizatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2 INCHI=InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 INCHIAUX=ULFRLSNUDGIQQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145755 SCANS=16031 44.049564 0.323 58.06509 16.563999 58.068317 0.328 61.010651 0.313 62.018425 2.539 63.026253 1.505 79.021118 0.385 144.080933 0.894 147.964691 0.507 158.096619 47.016998 158.127106 0.334 162.951645 0.627 163.959564 1.003 165.975189 0.871 170.09668 0.884 172.112473 2.755 173.943802 0.239 179.954712 0.804 190.946899 0.299 191.954514 2.35 192.962738 0.3 201.095261 0.738 201.138962 100.0 201.174026 0.329 201.183212 0.687 201.19577 0.306 207.960526 0.24 209.965363 4.041 225.114166 1.512 227.975342 0.278 241.975174 0.242 270.172333 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010145756 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145756 SCANS=16032 43.57198 0.656 43.574345 0.868 45.033478 1.757 51.023006 0.749 53.038654 0.35 55.017899 0.762 62.018383 1.142 65.038612 0.469 68.049538 0.555 69.523491 0.206 73.028267 2.597 75.022942 3.337 76.026176 0.187 77.038589 0.909 78.033859 0.85 79.017853 0.416 79.054199 0.821 80.049438 0.219 81.033516 2.131 89.038574 0.8 90.046494 0.227 91.054237 12.431 94.065125 1.199 95.049156 0.807 95.060379 0.416 96.044411 3.211 97.028458 0.904 101.038612 3.452 104.049515 0.658 105.044762 1.223 106.028778 3.095 107.012802 0.429 109.028412 1.063 115.029205 0.203 115.054321 0.294 116.049507 1.987 117.057327 4.647 118.065109 4.66 119.049187 8.311 120.044456 0.197 121.039627 0.362 121.075958 0.191 123.055298 0.877 124.039345 2.222 127.039017 1.952 128.0495 3.33 129.044769 5.811 130.039932 0.227 131.060318 0.197 132.008041 0.177 133.039734 1.205 134.047607 0.239 134.060257 0.325 135.031555 0.746 135.044144 0.389 136.039368 4.205 137.034637 3.306 138.046539 0.296 139.054276 1.69 140.0495 1.425 141.04483 0.184 143.024063 0.329 143.060425 2.835 145.064804 0.182 149.023071 1.62 149.034653 0.448 149.038651 1.898 149.05838 0.195 149.68457 0.178 149.697784 0.286 149.705475 0.721 149.709625 0.213 149.713226 0.988 149.715912 1.142 149.718246 0.427 149.719498 1.006 149.728226 0.536 149.73555 0.185 150.02655 0.752 150.033829 0.243 150.04248 2.554 150.046509 0.336 151.050247 2.391 151.054321 0.513 152.034271 0.643 152.049606 0.669 152.062195 0.296 153.054626 0.474 153.057053 0.539 154.06517 1.006 155.06044 0.364 161.034653 15.37 161.038574 0.248 161.071091 0.565 162.029938 0.838 162.042633 0.665 162.055069 1.729 163.041718 0.225 163.0504 0.879 163.05426 0.239 164.049576 2.042 165.044891 0.419 165.057434 1.023 166.065277 3.22 167.049286 0.465 167.07309 0.401 168.080933 0.675 169.064957 0.85 169.076172 0.336 170.060242 2.353 173.512817 0.453 173.523605 1.31 173.526001 0.579 173.528137 0.561 173.53154 0.762 175.041794 1.383 176.049713 1.883 176.058151 0.298 176.062302 0.218 177.044922 0.381 177.053497 1.43 177.057541 1.215 177.066086 0.593 178.052872 0.371 178.061249 0.295 178.065369 3.128 179.04538 0.727 179.060562 0.823 179.07312 0.168 180.068436 0.431 180.080948 0.43 181.076309 0.764 182.06041 0.23 182.084045 0.446 183.068161 0.388 186.033829 0.397 187.041977 0.212 187.050339 3.358 188.045425 0.248 188.049683 1.192 189.044983 0.359 189.057587 0.271 190.052872 0.424 190.062241 0.459 190.065262 0.935 190.946533 0.84 191.060562 1.678 191.07312 0.397 192.068375 4.328 193.063934 0.397 193.076233 4.228 194.060196 5.997 194.084015 0.351 195.055481 0.466 195.091873 2.028 196.075729 0.204 201.057327 0.194 201.066162 0.237 202.05278 0.755 203.060608 8.101 204.055878 1.511 204.068451 1.997 205.076279 5.946 206.060257 2.292 206.071579 0.508 206.084091 0.492 207.068146 0.222 207.079315 1.826 208.063354 0.273 208.076202 0.191 209.07132 0.24 213.04509 0.848 214.053055 0.253 215.060654 1.066 216.068573 0.457 217.063721 0.75 218.071625 1.259 219.055847 0.264 219.079437 5.486 219.091843 0.41 220.063309 0.2 220.07724 0.181 220.080826 0.201 220.087265 23.530001 221.071259 3.304 221.095078 0.814 221.107681 0.295 222.055405 0.798 222.066895 0.206 222.079117 0.337 222.102814 1.255 223.086929 0.642 228.056076 0.339 229.064026 0.222 229.076401 0.606 230.071609 13.049 230.082474 0.185 231.055542 0.252 231.079422 22.843 232.063416 0.283 232.087234 3.655 233.071289 0.693 233.095169 0.945 234.079025 0.266 235.074371 0.744 236.071121 0.238 237.066223 2.432 238.073837 0.947 239.069504 0.179 242.071533 0.245 243.07933 0.354 244.08725 0.357 246.066467 2.266 246.102753 0.49 247.074326 2.797 247.110535 0.397 248.082123 23.628 248.118256 3.105 249.066086 0.322 249.090057 1.13 250.074051 0.374 250.097717 4.496 251.081711 1.794 252.066193 0.202 256.087189 0.484 257.09494 0.189 258.066589 0.788 259.074341 0.947 260.082062 4.988 261.065979 1.18 261.089996 0.425 262.098083 0.781 263.08194 0.54 274.097931 0.255 275.069427 0.874 276.077179 14.719 276.113281 2.261 277.061523 0.295 277.085297 3.298 277.097626 0.502 278.068359 0.584 278.074768 0.685 278.085693 0.976 278.092804 100.0 286.098389 0.182 287.082001 0.247 288.077393 0.377 289.08551 0.528 290.092987 2.922 291.10083 0.505 302.092896 0.205 304.027832 0.427 304.081818 0.231 304.087677 0.534 304.091766 0.358 304.108368 90.752998 304.124603 0.493 304.128571 0.546 348.134277 0.971 392.16095 40.335999 END IONS BEGIN IONS TITLE=CCMSLIB00010145757 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145757 SCANS=16033 43.57198 1.409 43.574345 1.866 45.033478 3.774 62.018383 2.454 73.028267 5.58 79.054047 0.819 91.054054 3.908 117.057152 1.549 118.064987 7.699 119.049011 0.873 128.049316 1.965 136.039261 2.733 143.060287 2.529 149.023071 3.482 149.719696 0.965 150.02655 1.617 151.050156 2.221 153.055496 0.978 161.034576 4.287 162.055099 3.714 163.050644 0.94 166.06485 1.006 170.060425 1.202 173.512817 0.972 173.524597 1.244 173.528137 1.205 173.53154 1.636 178.065369 2.022 187.050247 3.94 190.062241 0.986 190.946533 1.805 193.076218 2.518 195.091949 1.174 205.076172 5.151 206.059982 2.415 207.079208 2.639 219.079254 4.413 220.08725 18.216999 221.071045 3.179 222.102539 1.914 230.071564 2.887 231.079422 21.243999 232.087036 4.593 233.095398 1.87 235.074524 1.537 237.066605 1.788 238.073486 1.038 246.066208 1.259 246.102341 0.88 247.07428 2.307 248.082108 15.861 248.11702 1.622 249.090469 1.311 250.097656 7.299 251.081253 1.578 258.066528 1.694 259.074371 2.036 260.082062 10.717 261.065308 1.214 261.089935 0.913 262.098083 1.678 276.077179 14.967 276.112427 1.511 277.085785 4.744 278.06781 1.254 278.092896 78.237999 289.085632 1.135 290.092987 6.279 291.10083 1.085 304.027832 0.917 304.108612 100.0 348.134277 2.086 392.16095 86.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010145758 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145758 SCANS=16034 45.033504 4.962 62.018391 3.226 73.028313 7.318 79.054047 1.076 91.054085 5.137 117.057152 2.036 118.065025 10.121 119.049011 1.147 128.049316 2.583 136.039261 3.592 143.060287 3.325 149.023193 4.577 150.026459 1.438 151.050156 2.92 153.055496 1.285 161.034576 5.635 162.055206 4.882 163.050644 1.235 166.06485 1.322 170.060425 1.58 173.512817 1.278 173.523987 1.635 173.531387 2.151 178.065369 2.658 187.050247 5.18 190.062241 1.296 193.076218 3.311 195.091949 1.543 205.076172 6.771 206.059982 3.175 207.079208 3.47 219.079346 5.801 220.087204 23.947001 221.071014 4.179 222.102539 2.516 230.071503 3.794 231.079391 27.927 232.087067 6.037 233.09523 2.458 235.074524 2.02 237.066605 2.35 238.073486 1.364 246.066208 1.655 246.102341 1.157 247.07428 3.032 248.082001 20.85 248.116135 1.577 249.090469 1.723 250.097488 9.594 251.081253 2.074 258.066956 1.293 259.074341 2.676 260.08197 14.088 261.065308 1.596 261.089935 1.2 262.09787 2.205 276.076965 19.674999 276.110748 1.165 277.085785 2.836 278.092712 100.0 290.092712 8.253 304.108368 44.110001 END IONS BEGIN IONS TITLE=CCMSLIB00010145759 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145759 SCANS=16035 43.57198 1.626 43.574345 2.153 149.022827 2.93 149.719696 1.113 150.026443 1.865 173.525299 1.256 173.53186 0.91 278.09259 2.973 304.108276 9.246 348.133911 1.849 392.160919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145760 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145760 SCANS=16036 45.033417 1.81 62.018364 1.159 73.028221 5.58 91.053932 0.931 118.064926 5.053 149.023148 2.798 150.026703 1.6 162.054947 2.786 173.528137 1.205 187.050262 3.034 190.946533 1.805 219.078842 0.918 220.087372 6.991 221.071167 0.943 230.07164 1.607 231.079575 4.001 232.086929 1.12 233.095825 0.789 248.082275 11.911 248.117661 1.622 250.097946 4.059 258.066284 1.694 259.074432 1.447 260.082214 4.615 262.098297 1.667 276.077606 6.666 276.113434 1.511 277.085754 4.744 278.06781 1.254 278.093109 78.237999 289.085632 1.135 290.093475 3.297 291.10083 1.085 304.027832 0.917 304.108704 100.0 348.134552 2.086 392.16156 4.087 END IONS BEGIN IONS TITLE=CCMSLIB00010145761 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145761 SCANS=16037 45.033474 4.514 73.028297 6.763 91.054047 5.745 117.057335 1.517 118.064995 10.622 128.049347 2.309 136.039337 3.589 143.060257 3.808 151.050339 2.086 161.034668 6.429 162.055283 3.321 170.060226 2.123 173.512817 1.718 173.531387 2.891 178.065643 2.336 187.050308 5.893 190.062973 1.741 193.076263 2.369 195.092163 1.457 205.076324 6.791 206.06015 4.116 207.079224 4.121 219.079422 5.434 220.087326 25.488001 221.070969 4.487 222.102951 1.874 230.071533 4.735 231.079544 29.785999 232.087219 6.849 233.095154 2.228 235.074921 1.417 237.067078 2.378 238.073502 1.66 246.06665 1.708 247.074478 3.895 248.08226 20.49 249.090134 1.681 250.097672 9.512 258.066956 1.738 259.074463 2.551 260.082184 15.167 261.066254 2.029 262.097992 2.749 276.07724 21.666 277.08667 2.475 278.093018 100.0 290.092926 11.094 304.108673 45.875 END IONS BEGIN IONS TITLE=CCMSLIB00010145762 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145762 SCANS=16038 43.57193 1.626 43.574329 2.153 173.525299 1.256 278.092346 2.973 304.108307 9.246 348.134674 1.849 392.16098 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145763 PEPMASS=392.16 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=MCE-DRUG NAME=Icotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145763 SCANS=16039 45.033436 1.461 73.028229 4.931 91.05378 1.012 118.064926 3.636 162.05481 2.335 173.528137 1.31 187.050186 2.356 219.078506 0.997 220.087112 6.052 221.071686 0.985 230.071625 1.19 231.079453 3.608 232.087158 1.06 248.082047 9.923 248.117493 1.175 250.097809 4.411 258.065552 1.156 259.073914 1.056 260.082214 5.016 262.097931 1.812 276.077454 6.353 276.113678 1.285 277.085632 4.309 278.092773 76.593002 289.085205 1.233 290.093079 3.224 291.100708 1.179 304.108459 100.0 348.134186 1.733 392.160095 3.383 END IONS BEGIN IONS TITLE=CCMSLIB00010145764 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145764 SCANS=16040 42.033936 1.049 43.029209 1.91 50.681946 0.992 51.022961 6.175 53.038628 42.068001 55.054272 63.308998 56.049534 2.996 68.024307 6.997 68.049553 3.695 70.065117 53.036999 72.080887 1.917 75.004044 1.467 80.049454 20.326 81.057289 12.534 82.052544 2.477 95.06041 2.524 96.024353 1.079 96.044418 1.069 97.076027 23.025 98.060303 1.731 104.013 2.604 111.055206 1.037 114.034935 8.893 122.071281 1.516 124.01931 1.341 142.029831 4.208 146.021301 10.07 149.034668 7.786 149.700668 1.01 149.706238 1.986 149.70961 1.576 149.712601 4.428 149.715912 9.579 149.718597 2.322 149.72081 2.628 149.72377 1.199 149.729248 1.619 163.04808 3.186 164.032043 1.363 164.045502 1.673 173.032333 76.384003 173.514801 2.1 173.517044 2.646 173.522461 4.68 173.525085 4.169 173.527328 1.098 173.530609 3.101 181.057404 1.066 186.047531 12.283 187.035522 1.354 187.048767 2.054 188.043182 63.105 190.058197 3.428 200.04306 2.934 201.063568 2.404 202.077866 1.154 205.057571 1.236 207.073151 1.296 210.058792 3.448 211.04277 1.878 213.038544 100.0 214.058685 1.088 215.054169 2.353 215.079376 1.024 220.068466 4.01 225.063309 1.022 225.083725 1.873 227.066711 1.528 227.073196 1.098 227.078934 5.649 231.048721 1.434 240.074768 2.198 242.090271 14.537 247.079025 3.649 252.074921 1.889 264.105591 1.785 267.085541 84.196999 267.118988 2.497 269.1008 9.38 284.11203 4.617 402.089508 3.036 456.136597 67.957001 474.147034 29.864 END IONS BEGIN IONS TITLE=CCMSLIB00010145765 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145765 SCANS=16041 53.038639 44.902 55.054268 67.223999 56.049534 3.063 68.049591 5.127 70.065102 64.406998 72.080948 2.659 80.049446 27.204 81.057289 16.549 95.060432 3.502 97.076035 31.945999 98.060417 2.402 146.021835 2.423 149.034851 3.612 163.048325 4.42 173.032425 100.0 173.514801 2.914 173.517044 3.671 173.521805 6.493 173.52475 5.785 173.530609 4.302 186.047714 8.654 187.049332 2.85 188.043274 87.555 190.057953 4.756 200.043045 3.15 210.058838 4.784 213.038666 97.632004 220.068756 2.967 227.078674 7.837 240.074799 3.05 242.090469 13.161 247.078949 5.062 252.075119 2.622 267.085724 98.966003 267.118988 3.464 269.099915 4.324 402.089508 3.283 456.136963 94.288002 474.147034 41.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010145766 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145766 SCANS=16042 53.038639 44.902 55.054268 67.223999 56.049534 3.063 68.049591 5.127 70.065102 64.406998 72.080948 2.659 80.049446 27.204 81.057289 16.549 95.060432 3.502 97.076035 31.945999 98.060417 2.402 146.021835 2.423 149.034851 3.612 163.048325 4.42 173.032425 100.0 173.517044 3.671 173.521194 5.177 186.047714 8.654 187.049332 2.85 188.043274 87.555 190.057953 4.756 200.043045 3.15 210.058838 4.784 213.038666 97.632004 220.068756 2.967 227.078674 7.837 240.074799 3.05 242.090469 13.161 247.078949 5.062 252.075119 2.622 267.085785 98.966003 267.118988 3.464 269.099915 4.324 402.089508 3.283 456.132751 2.688 END IONS BEGIN IONS TITLE=CCMSLIB00010145767 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145767 SCANS=16043 173.522293 6.886 173.52475 6.135 267.085083 7.593 456.136963 100.0 474.147156 7.785 END IONS BEGIN IONS TITLE=CCMSLIB00010145768 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145768 SCANS=16044 173.514801 4.491 173.530609 6.63 456.137177 100.0 474.147003 63.851002 END IONS BEGIN IONS TITLE=CCMSLIB00010145769 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145769 SCANS=16045 53.038677 44.902 55.05431 67.223999 56.049534 3.063 68.049591 5.127 70.065147 64.406998 72.080948 2.659 80.049484 27.204 81.057281 16.549 95.060432 3.502 97.076088 31.945999 98.060417 2.402 146.021835 2.423 149.034851 3.612 163.048325 4.42 173.03244 100.0 173.521194 5.177 186.047714 8.654 187.049332 2.85 188.043274 87.555 190.057953 4.756 200.043045 3.15 210.058838 4.784 213.038666 97.632004 220.068756 2.967 227.078674 7.837 240.074799 3.05 242.090317 13.161 247.078949 5.062 252.075119 2.622 267.085724 98.966003 267.118988 3.464 269.099915 4.324 402.089508 3.283 456.132751 2.688 END IONS BEGIN IONS TITLE=CCMSLIB00010145770 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145770 SCANS=16046 173.522293 6.886 267.085083 7.593 456.136688 100.0 474.146149 7.785 END IONS BEGIN IONS TITLE=CCMSLIB00010145771 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145771 SCANS=16047 173.514801 4.491 173.531494 4.77 456.136902 100.0 474.146881 63.851002 END IONS BEGIN IONS TITLE=CCMSLIB00010145772 PEPMASS=299.103 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=MCE-DRUG NAME=amlexanox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145772 SCANS=16048 41.038437 2.02 43.054035 1.899 61.010353 5.719 65.038536 2.008 66.033852 1.079 77.038582 3.573 79.020828 2.435 89.038574 1.764 90.046394 2.624 91.054161 3.752 92.025604 0.747 93.033554 0.894 93.044724 4.73 95.049141 5.234 102.046402 0.756 103.05423 2.493 113.038582 1.9 115.05426 2.71 117.069908 0.711 118.041313 4.222 119.049095 2.008 119.084969 1.473 121.028404 7.858 128.049484 0.741 128.061981 1.176 129.069733 0.805 130.06514 2.342 131.049164 2.722 139.05423 5.867 140.049515 24.99 145.039642 1.019 147.043991 7.923 149.716156 4.17 149.718094 1.586 152.049652 0.895 154.065002 0.791 155.085495 1.139 156.044418 0.968 158.06015 0.914 162.067535 4.586 163.075348 0.767 164.046677 1.123 164.049667 0.934 165.054672 29.320999 166.065231 4.4 167.073044 4.847 168.044525 2.189 173.517746 1.52 173.522369 1.798 173.524963 3.679 175.951782 2.753 180.078186 15.968 182.096542 8.134 183.067932 3.713 184.03923 0.808 184.05191 1.02 185.07106 4.089 186.055115 4.868 192.068268 0.979 192.962616 1.185 193.962677 4.588 195.031662 1.18 195.068054 1.392 196.039444 24.402 198.091339 1.379 199.075287 2.684 202.050323 1.922 210.042725 1.204 210.055099 1.16 211.050446 2.186 211.062912 16.684999 212.07103 0.934 213.042313 2.302 213.066101 56.883999 214.050079 25.836 221.034851 0.8 222.055222 27.507 223.062958 10.933 226.086472 8.24 228.065765 1.34 237.066162 9.924 238.037537 1.463 238.073929 3.909 238.086212 11.133 238.960464 2.197 239.045273 10.715 239.081711 2.507 240.065796 15.303 241.073471 4.605 244.09697 37.653999 247.050247 1.898 248.057953 0.779 253.097229 16.523001 255.112823 4.427 256.096863 57.873001 257.055786 45.432999 263.081696 1.979 265.060944 7.64 266.068909 2.956 281.092407 95.918999 299.102875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145773 PEPMASS=299.103 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=MCE-DRUG NAME=amlexanox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145773 SCANS=16049 41.038437 2.02 43.054035 1.899 61.010353 5.719 79.020828 2.435 119.084969 1.473 121.028175 1.611 165.054672 1.543 167.072678 1.83 173.517746 1.52 173.522171 1.778 175.951782 2.753 180.078247 4.638 182.096405 8.134 186.055145 3.246 192.962616 1.185 193.962677 4.588 196.03949 4.363 202.050903 1.922 211.062836 3.475 213.066055 13.217 214.050079 14.139 222.054581 2.264 223.062881 10.933 226.086716 2.179 237.066727 2.169 238.085739 11.133 238.960464 2.197 239.045319 10.715 239.081696 2.507 244.096939 30.525999 253.097031 10.243 255.11293 1.575 256.096832 20.066 257.055878 15.856 265.060974 3.573 281.092468 42.765999 299.102875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145774 PEPMASS=299.103 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=MCE-DRUG NAME=amlexanox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145774 SCANS=16050 41.038395 6.618 43.054035 6.222 61.010334 18.736 121.028175 5.278 165.054672 5.055 167.072678 5.995 180.078247 15.192 182.096375 26.646999 186.055145 10.633 193.962311 7.134 196.03949 14.293 202.050903 6.295 211.062836 11.383 213.065994 35.140999 214.050095 46.317001 222.054581 7.416 223.062897 35.813999 226.086716 7.138 237.066727 7.107 238.085678 36.469002 239.045288 20.007999 239.081696 8.214 244.096939 100.0 253.097046 23.104 256.096924 23.629 257.055908 8.712 265.060974 11.704 281.09259 26.884001 END IONS BEGIN IONS TITLE=CCMSLIB00010145775 PEPMASS=299.103 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=MCE-DRUG NAME=amlexanox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145775 SCANS=16051 79.020859 2.04 119.084969 1.473 173.517746 1.52 238.960464 2.197 257.056 2.311 281.092377 19.837999 299.102875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145776 PEPMASS=299.103 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=MCE-DRUG NAME=amlexanox [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145776 SCANS=16052 41.038486 3.785 61.010376 10.135 79.020805 5.694 173.522171 4.157 175.951782 6.437 182.096558 4.363 192.962616 2.772 193.96286 10.727 213.066116 30.906 214.050049 17.142 223.06282 4.539 238.085876 12.499 239.045334 25.055 244.096954 28.326 253.097015 23.951 255.11293 3.682 256.096802 46.919998 257.055847 37.076 281.092499 100.0 299.102997 20.386999 END IONS BEGIN IONS TITLE=CCMSLIB00010145777 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145777 SCANS=16053 41.267899 0.162 42.033936 0.098 50.015179 0.804 51.02298 2.156 53.002235 2.93 57.013557 0.114 59.029167 0.66 63.022961 0.096 65.038567 6.473 68.005722 0.115 69.013496 2.666 69.03347 0.216 71.029144 1.306 73.008484 0.082 74.015091 17.475 74.017517 0.181 75.020187 0.22 75.022911 89.384003 75.025375 0.908 75.027603 0.207 75.029892 0.1 79.017845 0.345 84.037033 0.122 85.044769 0.34 93.033485 3.445 95.02916 13.155 95.031906 0.201 99.024086 0.201 109.0448 0.484 111.044044 0.665 112.031898 0.116 113.034836 0.208 113.037125 0.133 113.039703 54.159 113.042183 0.845 113.044426 0.472 113.047081 0.107 115.04393 0.102 121.039665 0.106 123.008133 0.097 123.015457 0.139 123.018684 0.529 123.024086 100.0 123.026283 1.267 123.029388 0.637 123.032684 0.168 123.035194 41.091999 123.037476 0.618 123.04039 0.332 124.032333 0.24 145.064758 0.09 146.052597 0.157 149.706284 0.171 149.713654 0.17 149.716476 0.315 149.718552 0.248 149.730911 0.145 165.055862 0.079 165.060501 0.16 165.063232 0.381 165.071152 68.470001 165.075363 0.117 165.079254 0.538 165.081711 0.156 165.084442 0.148 165.088623 0.074 173.522339 0.239 173.525314 0.25 173.527725 0.235 187.086746 0.254 194.087143 0.115 194.097717 16.929001 194.108032 0.083 380.17804 0.381 END IONS BEGIN IONS TITLE=CCMSLIB00010145778 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145778 SCANS=16054 123.023979 100.0 123.033279 2.224 165.071121 99.866997 173.527725 1.331 187.086746 1.437 194.097733 95.726997 380.17804 2.153 END IONS BEGIN IONS TITLE=CCMSLIB00010145779 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145779 SCANS=16055 123.023972 100.0 123.033279 2.224 165.071198 99.866997 173.527542 1.222 187.086868 1.171 END IONS BEGIN IONS TITLE=CCMSLIB00010145780 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145780 SCANS=16056 123.024315 2.421 165.071014 100.0 173.527512 1.26 187.086655 1.471 194.097565 74.341003 END IONS BEGIN IONS TITLE=CCMSLIB00010145781 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145781 SCANS=16057 165.071198 27.646 173.528091 1.39 194.097855 100.0 380.17804 2.249 END IONS BEGIN IONS TITLE=CCMSLIB00010145782 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145782 SCANS=16058 123.023994 100.0 165.071213 95.495003 173.528519 7.714 END IONS BEGIN IONS TITLE=CCMSLIB00010145783 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145783 SCANS=16059 165.071243 100.0 173.527267 9.296 194.097992 79.203003 END IONS BEGIN IONS TITLE=CCMSLIB00010145784 PEPMASS=380.177 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=MCE-DRUG NAME=droperidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145784 SCANS=16060 165.071274 24.667999 173.527771 6.959 194.097809 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145785 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=MCE-DRUG NAME=Boldenone undecylenate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[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=3 SPECTRUMID=CCMSLIB00010145785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145785 SCANS=16061 41.038677 1.975 51.022964 13.008 53.038624 5.332 55.054173 16.985001 65.038559 5.547 67.05407 43.032001 69.069771 7.948 77.038559 18.118 78.046387 3.818 79.054115 32.334 81.06974 30.549999 83.085373 6.502 85.064468 6.782 91.054176 18.35 93.069794 30.35 95.04911 26.264999 95.085396 5.619 99.080322 2.952 103.054283 1.398 105.044739 3.831 105.069717 7.116 107.085411 25.745001 109.064697 3.435 115.054161 1.716 119.085625 3.124 121.064705 66.801003 121.101105 7.552 128.062057 3.807 135.080444 5.004 135.116776 100.0 147.080368 13.809 147.116989 9.51 149.132477 50.563999 149.715912 3.598 159.08075 2.923 161.132446 5.958 167.143265 7.333 173.096222 15.321 173.518982 3.884 173.528671 4.021 187.112061 4.568 269.190735 27.99 287.201843 5.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145786 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=MCE-DRUG NAME=Boldenone undecylenate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[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=3 SPECTRUMID=CCMSLIB00010145786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145786 SCANS=16062 55.054073 16.985001 67.054001 43.032001 69.069695 7.948 79.053932 23.556999 81.069641 30.549999 83.085373 6.502 85.064468 6.782 91.053978 9.614 93.069626 30.35 95.048874 4.161 95.085342 5.619 99.080322 2.952 105.069672 7.116 107.085281 20.910999 119.085625 3.124 121.064621 51.869999 121.101028 7.552 135.080399 5.004 135.116745 100.0 147.080368 13.809 147.116989 9.51 149.132446 50.563999 159.08075 2.923 161.132446 5.958 167.143265 7.333 173.096222 15.321 173.518982 3.884 173.528671 4.021 187.112061 4.568 269.190735 27.99 287.201843 5.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145787 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=MCE-DRUG NAME=Boldenone undecylenate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[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=3 SPECTRUMID=CCMSLIB00010145787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145787 SCANS=16063 55.054047 32.744999 67.05397 82.960999 69.069664 15.322 79.053925 45.416 81.069603 58.897999 83.085335 7.833 85.06443 7.317 91.053978 18.535 93.069611 58.511002 95.048874 8.022 95.085274 10.832 105.069672 13.72 107.085274 40.313999 119.085625 6.023 121.064568 100.0 135.080399 9.648 135.11673 49.250999 147.079865 8.659 147.117233 7.916 149.132507 10.645 173.09613 9.02 END IONS BEGIN IONS TITLE=CCMSLIB00010145788 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=MCE-DRUG NAME=Boldenone undecylenate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[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=3 SPECTRUMID=CCMSLIB00010145788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145788 SCANS=16064 55.054207 3.857 67.054016 43.546001 69.069786 3.152 79.053978 5.425 81.069664 28.017 83.085304 7.274 85.06443 7.587 93.069649 17.466 95.085449 4.095 99.080276 3.303 107.085342 15.799 121.064644 52.778 121.101089 8.449 135.080399 5.093 135.116745 100.0 147.080475 11.226 147.116913 10.639 149.132446 35.846001 159.08075 3.271 161.132462 6.515 173.096176 13.188 173.528671 4.499 187.11232 4.478 269.19101 8.79 END IONS BEGIN IONS TITLE=CCMSLIB00010145789 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=MCE-DRUG NAME=Boldenone undecylenate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[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=3 SPECTRUMID=CCMSLIB00010145789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145789 SCANS=16065 67.054024 22.601 81.069672 15.556 83.085526 4.209 85.064537 5.546 93.069649 7.566 99.080376 2.935 107.08519 7.647 121.064667 33.401001 121.10096 6.159 135.11676 100.0 147.080444 13.809 147.116928 6.508 149.132446 50.563999 161.132431 5.958 167.143265 7.333 173.096283 15.321 173.518982 3.884 187.111832 4.568 269.190643 27.99 287.201843 5.338 END IONS BEGIN IONS TITLE=CCMSLIB00010145790 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145790 SCANS=16066 41.03867 1.713 43.054298 0.47 51.022961 0.35 53.038643 1.4 55.054253 38.382 65.038551 1.181 67.054199 18.236 69.069794 6.326 72.080437 0.595 77.038536 0.233 79.054253 1.545 80.061981 0.342 81.069809 15.317 83.085403 25.160999 91.054176 0.396 93.069931 2.129 95.049103 0.558 95.085487 26.6 97.101051 11.033 100.111984 0.517 107.085457 0.437 109.092773 0.43 109.101128 14.089 111.116386 0.769 121.10067 0.589 123.116707 4.415 135.116882 0.515 137.132278 0.929 149.705704 0.477 149.713089 0.766 149.715637 0.857 149.719482 0.772 149.725342 0.533 149.731644 0.302 149.737244 0.21 165.163666 0.456 168.17482 0.46 173.519974 0.482 173.522614 0.515 173.525879 0.51 182.190475 10.883 196.206146 10.7 278.284424 100.0 278.35495 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145791 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145791 SCANS=16067 41.038719 1.212 53.038765 0.713 55.054245 38.382 67.054184 18.236 69.069771 6.326 72.080437 0.595 79.054359 1.545 81.069801 15.317 83.085388 25.160999 93.070061 1.324 95.085457 23.454 97.101028 11.033 100.111984 0.517 107.085411 0.437 109.092773 0.43 109.101105 14.089 111.116386 0.769 121.10067 0.589 123.116707 4.415 135.116882 0.515 137.132278 0.929 165.163666 0.456 168.17482 0.46 173.519974 0.482 173.525909 0.449 182.190399 6.223 196.206116 5.472 278.284424 100.0 278.35495 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145792 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145792 SCANS=16068 41.038773 3.159 53.038765 1.857 55.054337 100.0 67.054321 47.511002 69.069962 15.908 79.054459 4.025 81.070015 39.907001 83.085678 45.362 93.070213 3.451 95.085724 54.949001 97.101433 11.943 109.101524 21.129999 123.117203 3.253 196.207199 2.192 END IONS BEGIN IONS TITLE=CCMSLIB00010145793 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145793 SCANS=16069 81.069618 0.57 83.085243 1.035 95.085037 0.917 97.100922 0.523 109.100647 1.084 123.116592 0.573 182.190231 1.362 196.205627 0.831 278.284393 100.0 278.35495 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145794 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145794 SCANS=16070 41.03857 1.732 55.054035 66.655998 67.053932 38.980999 69.069588 25.143999 72.080437 2.364 79.054054 1.936 81.06958 59.826 83.085197 100.0 93.069611 1.797 95.085228 93.214996 97.100868 43.848999 100.111984 2.056 107.085411 1.737 109.092773 1.708 109.100891 55.993999 111.116386 3.056 121.10067 2.341 123.116577 17.545 135.116882 2.048 137.132278 3.694 165.163666 1.813 168.17482 1.828 173.519974 1.916 173.525909 1.785 182.19043 24.732 196.206024 21.746 278.284912 39.416 END IONS BEGIN IONS TITLE=CCMSLIB00010145795 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145795 SCANS=16071 41.038773 3.159 53.038765 1.857 55.054386 100.0 67.054382 47.511002 69.070038 15.908 79.054459 4.025 81.070084 39.907001 83.085754 45.362 93.070213 3.451 95.085815 54.949001 97.101524 11.943 109.101624 21.129999 123.117203 3.253 196.207199 2.192 END IONS BEGIN IONS TITLE=CCMSLIB00010145796 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145796 SCANS=16072 81.069618 0.57 83.085243 1.035 95.085037 0.917 97.100922 0.523 109.100647 1.084 123.116592 0.573 182.190231 1.362 196.205627 0.831 278.284363 100.0 278.35495 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145797 PEPMASS=278.284 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=MCE-DRUG NAME=PERHEXILINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145797 SCANS=16073 41.03857 1.732 55.054008 66.655998 67.053909 38.980999 69.069565 25.143999 72.080437 2.364 79.054054 1.936 81.06955 59.826 83.085159 100.0 93.069611 1.797 95.08519 93.214996 97.100822 43.848999 100.111984 2.056 107.085411 1.737 109.092773 1.708 109.100853 55.993999 111.116386 3.056 121.10067 2.341 123.116501 17.545 135.116882 2.048 137.132278 3.694 165.163666 1.813 168.17482 1.828 173.525909 1.785 182.190338 24.732 196.205963 21.746 278.28479 39.416 END IONS BEGIN IONS TITLE=CCMSLIB00010145798 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145798 SCANS=16074 44.049427 12.214 58.064983 10.973 77.038628 0.782 78.046387 2.359 91.054199 1.115 95.049141 1.191 102.046417 4.548 115.054245 1.74 123.08033 1.356 125.03862 1.185 126.046402 8.549 127.054268 2.857 128.062103 1.525 137.059738 2.281 139.054276 0.927 140.062073 7.986 141.069916 4.354 142.077789 1.223 145.064819 2.887 149.713943 1.207 149.716049 2.468 150.046509 13.845 150.09111 1.073 151.054306 25.511999 151.075287 1.833 152.054871 0.562 152.062088 100.0 152.065796 0.644 152.069397 0.74 153.069916 62.321999 155.049271 1.142 155.060349 1.389 157.064819 0.528 163.054291 1.385 164.06221 0.803 165.070038 4.742 166.077759 0.655 167.085648 2.227 168.057144 9.604 169.064972 24.653999 170.07283 1.597 173.517944 0.977 173.52388 1.448 173.526306 0.934 173.527924 1.386 176.062195 1.184 177.070038 1.756 178.077881 7.577 179.049301 56.294998 179.060562 4.536 179.085602 7.071 180.057114 16.768999 181.064972 38.205002 182.072815 1.332 182.096497 0.488 183.044205 0.778 183.080521 0.535 187.054337 0.804 188.062149 0.537 189.070038 2.652 191.92276 1.117 192.057022 1.814 193.06456 1.111 194.072708 0.689 195.080582 27.671 196.052094 3.568 196.075821 0.903 197.059891 2.381 198.06781 2.884 205.064896 0.857 206.072784 1.08 207.044342 56.265999 207.080688 7.907 208.052124 4.708 208.088654 0.667 209.060013 6.883 209.096313 0.755 210.067581 0.643 211.075729 3.207 212.083557 2.043 213.055435 0.538 213.091339 26.737 221.060287 0.551 222.067368 0.518 223.075714 32.890999 224.04715 0.668 224.083466 2.243 239.070724 13.875 239.10701 1.789 240.102219 0.735 241.086899 2.044 330.169952 31.207001 END IONS BEGIN IONS TITLE=CCMSLIB00010145799 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145799 SCANS=16075 44.049427 39.138 58.064983 35.161999 91.054199 3.572 123.08033 4.345 137.059738 7.308 150.09111 3.438 151.075287 5.874 152.063004 3.485 153.069839 13.005 165.069946 4.092 168.057236 6.079 173.517944 3.129 173.528381 4.442 179.085526 3.147 181.065018 30.582001 191.92276 3.579 193.064148 3.559 195.080627 10.436 207.044479 21.243 209.060104 11.962 211.07579 7.425 213.091248 9.573 223.075928 14.711 239.071014 15.838 241.086899 6.549 330.169952 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145800 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145800 SCANS=16076 44.049427 100.0 58.064991 76.161003 91.054199 9.126 123.080231 9.958 137.059647 16.77 150.09111 8.785 152.063004 8.905 153.069839 33.229 165.069946 10.456 168.057236 15.531 179.085526 8.041 181.065018 78.139 193.064148 9.093 195.080643 26.665001 207.044418 54.278 209.059814 13.711 211.075668 18.971001 213.091202 8.704 223.076218 15.344 239.071075 10.929 END IONS BEGIN IONS TITLE=CCMSLIB00010145801 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145801 SCANS=16077 58.064888 5.161 173.528381 4.442 330.169891 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145802 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145802 SCANS=16078 44.049423 99.647003 58.064995 100.0 123.080414 12.358 137.059814 20.785 151.075287 16.705 173.517944 8.9 181.065018 58.493 191.92276 10.179 195.080612 21.764999 207.044586 31.761999 209.060226 34.021 211.076065 10.157 213.091263 27.226 223.075821 41.837002 239.070984 45.042999 241.086899 18.625 330.170776 22.747999 END IONS BEGIN IONS TITLE=CCMSLIB00010145803 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145803 SCANS=16079 44.049427 100.0 58.064983 88.536003 123.080513 9.994 137.059692 19.495001 150.09111 10.212 153.069855 38.627998 165.069778 12.155 168.057236 12.604 179.085526 9.347 181.064972 84.567001 193.064148 10.57 195.080673 25.167 207.044403 63.097 209.059601 12.048 211.075699 18.098 213.090927 9.593 223.076126 15.407 239.071091 12.704 END IONS BEGIN IONS TITLE=CCMSLIB00010145804 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145804 SCANS=16080 58.064888 5.161 173.528381 4.442 330.169922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145805 PEPMASS=330.17 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=MCE-DRUG NAME=Sinomenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145805 SCANS=16081 44.049416 96.806999 58.064983 100.0 123.080566 11.949 137.059814 19.952 151.075592 16.705 173.517944 8.9 181.064957 51.720001 191.92276 10.179 195.080307 21.764999 207.044571 31.761999 209.060074 34.021 213.0914 20.67 223.075928 41.837002 239.070999 44.257 241.086685 18.625 330.171265 22.747999 END IONS BEGIN IONS TITLE=CCMSLIB00010145806 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145806 SCANS=16082 77.038513 2.501 78.033821 1.44 79.054199 2.434 89.038544 3.03 91.054214 4.213 92.049454 1.188 95.049164 1.459 96.04435 1.229 104.049423 16.837 105.044701 2.987 106.06514 2.88 107.072952 2.385 116.0494 5.901 117.057259 1.821 129.044571 2.828 130.065048 2.487 131.060333 10.131 132.068115 3.187 142.052567 4.662 143.060272 1.266 144.068192 1.329 149.7117 4.478 149.715698 7.274 149.717621 6.507 151.062683 1.5 155.060364 2.375 156.055557 8.749 156.068039 1.546 157.063461 1.478 157.076004 4.472 158.071274 5.484 171.079163 5.074 173.521713 3.089 173.524261 5.732 173.526688 3.002 174.066254 5.067 182.071289 2.806 183.079193 1.959 185.070908 1.538 193.06366 1.317 195.079315 1.361 207.091751 1.745 208.087234 1.958 218.071671 1.556 219.079285 4.701 220.087067 3.529 221.082214 1.196 221.095001 1.99 232.087219 2.324 233.094849 2.684 234.102844 14.274 244.074707 1.761 244.087067 2.844 245.082413 16.035 245.09491 2.798 246.090225 35.313 247.098129 3.621 257.082092 2.621 258.089844 1.855 259.098022 100.0 260.105804 68.454002 261.113617 97.160004 263.129303 3.867 272.082367 1.47 289.108826 98.176003 307.119385 99.383003 530.19165 17.239 END IONS BEGIN IONS TITLE=CCMSLIB00010145807 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145807 SCANS=16083 149.7117 4.506 173.522522 3.621 234.103058 6.688 246.090393 8.555 259.098145 60.147999 260.105927 63.515999 261.113739 97.763 263.129395 3.681 289.108826 28.379999 307.119385 100.0 530.19165 17.346001 END IONS BEGIN IONS TITLE=CCMSLIB00010145808 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145808 SCANS=16084 149.7117 4.609 234.103058 6.841 246.090393 8.75 259.098145 61.523998 260.105927 64.969002 261.113739 100.0 263.129395 3.765 289.109283 7.155 307.119843 21.344 END IONS BEGIN IONS TITLE=CCMSLIB00010145809 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145809 SCANS=16085 173.522522 3.621 289.108643 28.379999 307.119202 100.0 530.19104 14.507 END IONS BEGIN IONS TITLE=CCMSLIB00010145810 PEPMASS=530.191 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=MCE-DRUG NAME=Nilotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145810 SCANS=16086 289.109497 16.334999 307.120056 79.880997 530.1922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145811 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145811 SCANS=16087 40.018295 23.691999 40.021236 0.025 41.0261 0.037 42.034004 0.031 43.983829 0.158 44.013218 0.025 44.991646 0.081 45.987244 0.043 49.010757 0.025 50.015156 0.094 51.022968 4.248 52.018272 1.473 53.002289 0.23 53.01355 0.044 53.038597 0.234 53.997524 0.047 54.033974 0.026 55.02916 0.111 56.96484 0.038 58.028812 0.727 60.957729 0.077 60.986519 2.164 61.010658 2.725 61.994343 0.083 63.997772 0.117 65.038574 0.059 66.021309 0.122 67.026978 0.085 67.029114 24.218 67.031197 0.178 67.054321 0.03 68.010941 0.086 68.01313 17.742001 68.015259 0.136 68.037567 0.121 76.030937 0.027 77.038559 3.182 77.041199 0.032 78.046333 0.04 78.997047 2.026 79.021217 0.612 79.054153 3.039 79.056313 0.045 79.059189 0.047 88.907951 0.298 88.952629 0.151 88.992737 0.028 94.015999 0.025 95.00528 0.035 95.009674 0.046 95.013977 0.063 95.017952 0.13 95.020454 0.422 95.02404 100.0 95.026863 1.409 95.029968 0.17 95.032745 0.046 95.035126 2.698 95.039299 0.034 95.041992 0.036 95.04911 3.428 95.052803 0.034 97.007614 1.026 97.02832 0.057 102.046394 0.054 103.054192 1.825 104.062225 0.024 104.994926 0.037 105.044701 0.583 105.069855 15.325 105.072998 0.161 105.076744 0.293 105.082726 0.217 105.085907 0.121 105.091095 0.045 106.991989 0.08 113.024384 0.165 113.02739 0.067 113.029953 0.182 113.034584 43.623001 113.038399 0.475 113.041779 0.799 113.048798 0.433 113.052696 0.336 113.058487 0.154 113.063431 0.085 115.038734 0.115 123.005592 0.356 123.97699 0.187 139.000549 1.807 141.016312 0.353 141.039673 0.254 141.055908 0.028 141.065964 58.341999 141.072571 0.129 141.077835 0.024 141.086197 0.426 141.091721 0.456 141.099365 0.161 141.106873 0.121 141.98761 0.277 148.985016 0.03 149.715912 0.083 149.717957 0.027 151.89856 0.083 151.971893 0.152 152.951599 0.045 157.011093 2.798 166.92215 0.123 166.995605 2.495 169.90918 0.024 173.52562 0.04 184.9328 0.076 185.006393 1.244 189.054657 0.068 245.129898 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010145812 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145812 SCANS=16088 40.018173 0.256 51.022987 0.084 53.038471 0.126 58.028603 0.083 61.01054 1.232 67.028931 0.782 68.012932 1.946 68.037788 0.207 77.03849 0.363 78.996925 0.185 79.021126 0.207 79.054054 4.267 79.059189 0.081 95.023933 14.362 95.030495 0.17 95.035057 0.407 95.048965 2.077 97.0075 0.665 103.054146 2.93 105.044518 0.318 105.069817 26.267 105.076988 0.503 105.082726 0.372 105.085907 0.207 105.091095 0.077 113.024384 0.283 113.03447 74.769997 113.04213 1.37 113.048798 0.742 113.052696 0.575 113.058487 0.263 113.063431 0.146 115.038551 0.197 139.000565 0.412 141.016815 0.147 141.039673 0.435 141.065933 100.0 141.086197 0.73 141.091721 0.782 141.099365 0.276 141.106873 0.208 141.987686 0.11 157.011078 1.354 166.995712 2.695 184.9328 0.13 185.006393 2.133 189.054657 0.116 245.129898 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010145813 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145813 SCANS=16089 40.018173 0.343 51.022987 0.112 53.038471 0.168 58.028603 0.112 61.01054 1.648 67.028931 1.045 68.012932 2.603 77.03849 0.485 78.996925 0.248 79.021126 0.277 79.054054 5.707 79.059189 0.108 95.023872 19.209 95.030052 0.227 95.035057 0.544 95.048965 2.778 97.0075 0.89 103.054146 3.919 105.044518 0.426 105.069778 35.130001 105.077003 0.673 105.082726 0.497 105.085907 0.276 105.091095 0.102 113.024384 0.379 113.034424 100.0 113.042152 1.832 113.048767 0.993 113.052567 0.769 113.058502 0.352 113.063431 0.196 115.038551 0.263 139.000565 0.552 141.016144 0.196 141.065918 0.469 141.987686 0.147 157.011078 1.811 END IONS BEGIN IONS TITLE=CCMSLIB00010145814 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145814 SCANS=16090 68.037766 0.207 95.024055 3.194 105.069847 8.036 105.077049 0.114 113.034508 15.95 113.042183 0.272 113.052925 0.126 141.065903 100.0 141.086197 0.73 141.091736 0.782 141.099152 0.276 141.106842 0.208 166.995682 2.695 185.006378 1.207 189.054733 0.116 245.129898 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010145815 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145815 SCANS=16091 68.037819 0.161 95.024055 4.587 95.031494 0.094 105.069893 14.125 105.076912 0.202 113.034546 39.641998 113.04203 0.666 113.048882 0.368 113.052887 0.322 113.058441 0.14 141.018051 0.097 141.039673 0.537 141.065979 100.0 141.09169 0.714 141.099594 0.297 141.106903 0.201 157.011047 0.376 166.995758 2.151 184.9328 0.161 185.006409 2.634 189.054581 0.129 END IONS BEGIN IONS TITLE=CCMSLIB00010145816 PEPMASS=557.206 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=MCE-DRUG NAME=Neratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ INCHIAUX=JWNPDZNEKVCWMY-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145816 SCANS=16092 41.03867 4.499 42.03392 19.563999 44.049564 6.439 51.02301 3.492 52.030834 2.582 53.038651 5.421 55.017921 3.83 55.054317 2.15 58.065174 22.773001 65.038612 3.461 66.046402 4.397 67.041634 9.276 67.054283 1.594 68.049507 6.693 69.033447 10.624 70.065178 1.746 78.033875 2.171 82.065071 56.719002 84.080734 27.790001 92.0495 3.315 93.057243 44.360001 94.065147 44.351002 96.044464 3.249 111.06781 5.803 112.075661 100.0 173.521042 6.927 173.531204 4.14 464.148804 4.044 557.207153 7.725 END IONS BEGIN IONS TITLE=CCMSLIB00010145817 PEPMASS=557.206 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=MCE-DRUG NAME=Neratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ INCHIAUX=JWNPDZNEKVCWMY-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145817 SCANS=16093 67.041588 3.811 69.033318 5.093 82.064941 37.118999 84.080605 17.940001 93.057137 48.867001 94.064995 16.882999 111.06781 6.392 112.075562 100.0 173.521042 7.631 173.531204 4.56 464.148804 4.455 557.207153 8.51 END IONS BEGIN IONS TITLE=CCMSLIB00010145818 PEPMASS=557.206 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=MCE-DRUG NAME=Neratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ INCHIAUX=JWNPDZNEKVCWMY-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145818 SCANS=16094 67.041588 7.799 69.033318 10.423 82.064949 75.959999 84.08062 36.710999 93.057129 100.0 94.065048 34.549999 112.075645 37.365002 173.521652 15.616 END IONS BEGIN IONS TITLE=CCMSLIB00010145819 PEPMASS=557.206 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=MCE-DRUG NAME=Neratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ INCHIAUX=JWNPDZNEKVCWMY-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145819 SCANS=16095 82.064934 18.674999 84.080582 10.175 93.057175 10.296 94.06498 16.097 111.06781 6.392 112.075577 100.0 173.531204 4.56 464.148804 4.455 END IONS BEGIN IONS TITLE=CCMSLIB00010145820 PEPMASS=557.206 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=MCE-DRUG NAME=Neratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ INCHIAUX=JWNPDZNEKVCWMY-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145820 SCANS=16096 94.064842 11.176 112.075493 100.0 173.520279 13.832 557.207153 19.555 END IONS BEGIN IONS TITLE=CCMSLIB00010145821 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145821 SCANS=16097 51.022991 0.879 55.054077 11.504 65.038597 1.61 77.038605 0.786 78.033844 2.849 80.049515 1.08 83.08519 6.944 91.054283 0.777 92.049507 2.192 95.04921 0.878 105.044754 9.063 115.054329 1.437 129.044754 0.776 131.059921 1.61 139.054337 1.005 140.049591 2.482 145.039749 2.253 147.055359 14.54 149.706085 1.13 149.712799 1.176 149.715332 5.789 149.718124 2.41 149.727432 1.053 150.046509 1.192 151.050339 2.725 151.054352 1.18 152.062149 7.619 153.069962 14.406 161.03476 16.608 161.046005 0.823 163.054413 2.73 164.049667 0.91 164.062241 2.856 165.070084 30.419001 166.065353 1.221 166.078033 1.423 167.07309 2.42 167.085831 3.572 169.065079 1.319 173.034805 3.565 173.521164 1.515 173.523987 3.41 173.52623 3.108 173.531967 2.098 175.086487 15.098 176.062317 2.317 177.057571 3.56 177.067963 1.961 177.070206 1.539 178.065445 2.221 178.078018 22.051001 179.04538 10.497 179.073212 4.85 179.085892 1.528 180.081085 35.605999 187.054443 1.376 189.057709 0.686 189.066223 2.563 189.070084 1.693 190.065369 34.347 191.04541 1.563 191.073227 14.091 191.085846 1.025 192.068451 11.385 192.080978 16.077 193.088928 11.297 194.096741 19.42 196.076019 3.558 203.073456 0.652 205.060806 2.082 205.076447 10.239 206.084274 17.454 206.096466 0.742 206.109314 1.412 207.076508 9.578 207.092163 62.431999 207.117264 1.068 208.076233 3.297 208.112488 5.631 210.091721 38.606998 211.054688 2.082 212.049835 2.019 213.070297 1.611 214.065552 1.828 216.081161 2.098 217.076126 0.786 217.089035 2.455 218.084167 1.834 218.096909 4.58 219.092148 4.529 220.099838 4.447 233.071365 6.117 233.107758 2.379 234.115921 5.5 235.09819 14.496 235.123474 16.011 238.065842 0.928 251.12941 0.828 263.123077 0.637 263.129456 100.0 264.081146 1.512 265.076172 1.678 266.084137 1.332 266.097168 0.661 308.095123 0.718 308.119537 2.698 309.103577 7.449 310.111725 2.605 322.099243 3.109 324.115021 2.282 337.097839 0.824 337.1026 2.618 338.105194 11.727 348.102203 4.226 349.109039 6.606 350.093506 3.361 352.108643 6.044 367.119354 4.155 380.139862 1.96 395.150879 9.482 423.157013 26.400999 441.167358 36.729 END IONS BEGIN IONS TITLE=CCMSLIB00010145822 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145822 SCANS=16098 55.054077 18.427 83.08519 11.122 105.044533 3.618 131.059921 2.578 145.039749 3.608 147.055267 23.290001 151.050354 4.364 152.061996 3.366 153.069885 3.138 161.03479 26.601999 165.070084 19.924999 167.086136 2.621 173.034805 5.711 173.523834 4.939 173.526642 4.979 173.531967 3.36 175.086411 24.184 177.067963 3.14 178.078156 20.952999 179.045425 16.813 179.073273 2.947 180.081238 25.405001 189.066452 4.043 190.065536 18.212999 191.07338 8.832 192.081009 24.613001 193.089188 9.357 194.097076 8.586 196.07608 5.699 205.060806 3.335 205.076935 7.379 206.084488 17.973 207.076004 13.96 207.092346 100.0 208.076324 5.281 208.11319 2.213 210.09201 14.77 218.097046 3.732 219.092484 4.994 220.099808 5.816 233.071381 9.798 233.107758 3.811 234.11647 6.232 235.097763 3.049 235.123642 21.188 263.129211 25.955 308.119751 4.322 309.10379 11.931 310.111725 4.172 322.099243 4.98 324.115692 3.655 337.1026 4.194 338.10498 18.783001 348.102203 6.768 349.109161 10.58 350.09436 5.384 352.109314 8.617 367.119263 6.655 395.150818 15.188 423.157013 42.286999 441.167358 58.830002 END IONS BEGIN IONS TITLE=CCMSLIB00010145823 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145823 SCANS=16099 55.054108 18.427 83.085297 9.773 105.044533 3.618 131.059921 2.578 145.039749 3.608 147.055405 23.290001 151.050354 4.364 152.061996 3.366 153.069885 3.138 161.03479 26.601999 165.070084 19.924999 167.086136 2.621 173.034805 5.711 173.526001 4.851 173.531891 3.197 177.067963 3.14 178.078156 20.952999 179.045425 16.813 179.073273 2.947 180.081238 25.405001 189.066452 4.043 190.065536 18.212999 191.07338 8.832 192.081238 24.613001 193.089188 9.357 194.097076 8.586 196.07608 5.699 205.060806 3.335 205.076935 7.379 206.084488 17.973 207.092316 100.0 208.076324 5.281 208.11319 2.213 210.09201 14.77 218.097046 3.732 219.092484 4.994 220.099808 5.816 233.071701 9.798 233.108505 3.811 234.11647 6.232 235.123993 21.188 308.119751 4.322 309.10379 11.931 310.111725 4.172 322.099243 4.98 324.115692 3.655 337.1026 4.194 348.102203 6.768 349.10968 10.58 350.09436 5.384 352.109314 8.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145824 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145824 SCANS=16100 83.085091 8.518 173.527252 8.463 173.532318 5.712 175.086258 12.187 207.07608 11.511 233.107071 6.079 235.123123 4.04 263.129089 34.723 338.104248 11.2 395.15094 8.78 423.156738 71.657997 441.167236 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145825 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145825 SCANS=16101 55.053898 6.345 83.085144 26.301001 147.054932 24.233999 173.523834 11.68 173.53157 5.706 175.086472 57.188999 192.08049 26.17 207.075958 33.012001 207.092987 12.971 233.07103 20.929001 233.107635 6.724 235.097763 7.21 235.123001 22.948 263.129303 61.376999 338.105225 44.418999 349.108551 21.302999 367.119263 15.738 395.150787 35.916 423.157288 100.0 441.167542 92.356003 END IONS BEGIN IONS TITLE=CCMSLIB00010145826 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145826 SCANS=16102 55.054104 18.427 83.085281 9.773 105.044533 3.618 131.059921 2.578 145.039749 3.608 147.055435 23.290001 151.050354 4.364 152.061996 3.366 153.069885 3.138 161.034821 26.601999 165.07016 19.924999 167.086136 2.621 173.034805 5.711 173.531891 3.197 177.067963 3.14 178.078217 20.952999 179.045502 16.813 179.073273 2.947 180.081238 25.405001 189.066452 4.043 190.065598 18.212999 191.07338 8.832 192.081223 24.613001 193.089188 9.357 194.097076 8.586 196.07608 5.699 205.060806 3.335 205.076935 7.379 206.084564 17.973 207.092377 100.0 208.076324 5.281 208.11319 2.213 210.092072 14.77 218.097046 3.732 219.092484 4.994 220.099808 5.816 233.071701 9.798 233.108505 3.811 234.11647 6.232 235.124069 21.188 308.119751 4.322 309.104004 11.931 310.111725 4.172 322.099243 4.98 324.115692 3.655 337.1026 4.194 348.102203 6.768 349.10968 10.58 350.09436 5.384 352.109344 8.617 END IONS BEGIN IONS TITLE=CCMSLIB00010145827 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145827 SCANS=16103 83.085091 8.518 173.527252 8.463 175.086258 12.187 207.07608 11.511 233.107071 6.079 235.123123 4.04 263.129059 34.723 338.104248 11.2 395.15094 8.78 423.156586 71.657997 441.167084 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145828 PEPMASS=611.261 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=MCE-DRUG NAME=Candesartan cilexetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145828 SCANS=16104 55.053898 6.345 83.085091 26.301001 147.054932 24.233999 173.523834 11.68 175.08638 57.188999 192.08049 26.17 207.075958 33.012001 207.092987 12.971 233.07103 20.929001 233.107635 6.724 235.097763 7.21 235.123001 22.948 263.129181 61.376999 338.105255 44.418999 349.108551 21.302999 367.119263 15.738 395.150452 35.916 423.157013 100.0 441.167297 92.356003 END IONS BEGIN IONS TITLE=CCMSLIB00010145829 PEPMASS=217.05 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=MCE-DRUG NAME=methoxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2oc(=O)ccc2cc2c1occ2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145829 SCANS=16105 43.507881 0.315 43.983818 0.789 45.987152 0.814 50.015171 0.934 51.022961 0.97 54.046436 0.366 55.054348 0.489 57.934532 1.064 60.986469 5.33 61.010601 19.849001 62.015121 1.927 62.01844 0.536 63.022945 9.678 64.030754 2.795 75.022896 3.784 76.030724 0.515 77.038559 3.058 78.996971 8.291 79.054192 1.718 89.038559 66.731003 89.041389 0.709 90.042091 0.379 90.046379 34.882 90.048897 0.62 91.054176 0.79 92.025658 1.179 95.04911 3.505 97.0075 14.699 101.038559 1.58 102.04641 1.375 103.054207 2.345 104.06192 0.3 105.044716 0.52 105.069878 1.472 107.04911 0.702 115.054214 3.126 117.033493 1.959 117.069778 0.638 118.038925 0.293 118.041298 16.782 119.049088 0.372 122.940987 0.65 122.969093 0.445 123.97683 0.738 129.033463 2.483 130.041077 0.631 131.049149 5.232 132.020584 0.409 135.044052 0.658 139.000412 5.217 141.987549 3.021 145.028442 9.849 145.039597 0.994 145.065353 0.659 146.036255 9.883 149.714767 0.952 149.716309 1.146 153.959122 0.624 157.011002 27.443001 157.028336 3.153 158.036438 1.759 161.055542 0.36 161.059738 49.991001 173.02356 1.499 173.059952 1.934 173.521881 0.288 173.524506 0.551 174.022293 0.591 174.031326 100.0 174.04007 0.674 185.023666 2.159 189.054703 2.028 199.00386 1.148 202.015198 0.41 202.026215 73.582001 216.042236 1.323 217.013184 3.555 217.049973 70.433998 217.104858 8.939 END IONS BEGIN IONS TITLE=CCMSLIB00010145830 PEPMASS=217.05 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=MCE-DRUG NAME=methoxsalen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2oc(=O)ccc2cc2c1occ2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145830 SCANS=16106 45.98711 1.156 55.054348 0.695 57.934532 1.511 61.010586 28.18 62.01844 0.761 78.996857 5.171 89.038376 4.713 90.046196 11.397 91.054176 1.122 95.049034 1.022 97.007454 20.868999 102.046585 0.855 103.054298 1.212 105.069901 1.184 115.054214 4.438 117.069778 0.906 118.041245 14.663 122.940987 0.923 129.033447 1.201 130.040909 0.896 131.04921 3.919 139.000458 7.407 141.987579 4.289 145.028503 5.796 145.065353 0.936 146.036285 9.888 153.959122 0.886 157.011032 38.963001 157.028091 1.415 158.036865 1.119 161.059921 21.639999 173.023712 0.989 173.060104 1.957 174.031479 47.157001 185.023666 3.065 189.054703 2.879 199.00386 1.63 202.026474 39.448002 216.042236 1.879 217.013184 5.048 217.049973 100.0 217.104858 12.691 END IONS BEGIN IONS TITLE=CCMSLIB00010145831 PEPMASS=217.05 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=MCE-DRUG NAME=methoxsalen (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2oc(=O)ccc2cc2c1occ2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145831 SCANS=16107 45.98711 2.451 57.934532 3.204 61.010448 34.006001 78.996819 10.965 89.038376 9.994 90.046173 24.169001 91.053986 2.321 95.049034 2.167 97.007401 44.255001 102.046585 1.813 103.054298 2.571 105.069878 2.51 115.054153 9.412 118.041176 31.093 129.033447 2.547 131.049088 8.31 141.987457 9.095 145.028519 12.29 146.036163 20.966999 157.011093 5.278 157.028488 2.663 161.059769 24.625999 174.031464 100.0 202.026459 19.433001 END IONS BEGIN IONS TITLE=CCMSLIB00010145832 PEPMASS=217.05 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=MCE-DRUG NAME=methoxsalen (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2oc(=O)ccc2cc2c1occ2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145832 SCANS=16108 61.010441 2.858 139.000412 7.407 153.958939 0.834 157.010971 38.963001 161.059769 2.276 173.06012 1.957 185.023392 2.944 189.054489 2.879 199.00386 1.63 202.026321 11.721 216.042236 1.879 217.013184 5.048 217.049957 100.0 217.104858 12.691 END IONS BEGIN IONS TITLE=CCMSLIB00010145833 PEPMASS=217.05 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=MCE-DRUG NAME=methoxsalen (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2oc(=O)ccc2cc2c1occ2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145833 SCANS=16109 55.054348 1.762 61.010677 71.435997 62.01844 1.93 78.996979 4.476 90.046486 2.212 91.054367 2.843 97.007622 17.35 105.069931 2.601 115.054291 10.037 117.069778 2.298 118.041504 9.158 122.940987 2.341 130.040909 2.271 131.049332 8.818 139.00061 6.063 141.987808 5.562 145.028427 2.142 145.065353 2.373 146.036545 12.224 153.95929 2.245 157.011185 33.265999 157.02774 3.588 158.036865 2.838 161.060013 54.855999 173.023712 2.506 173.060074 2.639 174.031509 82.788002 185.023941 7.769 189.054947 6.705 202.02652 100.0 217.050186 12.462 END IONS BEGIN IONS TITLE=CCMSLIB00010145834 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145834 SCANS=16110 40.018265 0.331 41.038654 5.974 43.017921 1.367 43.029144 0.213 43.054298 8.023 50.015175 0.229 51.022984 1.244 51.526047 0.081 53.002087 0.367 55.017895 0.131 55.029125 1.839 62.963062 0.927 65.013443 2.03 67.029076 3.688 68.997116 0.111 69.033386 5.767 71.012749 3.356 71.049065 7.141 77.013428 0.449 80.973595 0.279 82.03997 0.829 92.02433 8.158 94.039978 1.353 97.02832 23.937 97.031273 0.324 97.035164 0.433 97.039238 0.303 97.042694 0.208 98.9841 11.917 98.987434 0.148 109.050903 0.898 112.050507 0.092 116.994896 0.201 119.035255 13.387 119.037308 0.074 119.039673 0.1 136.050125 0.125 136.055603 0.44 136.061783 100.0 136.064255 1.489 136.06752 0.806 136.071487 0.272 137.045837 6.135 148.999832 0.397 149.716187 0.377 149.718018 0.142 158.984329 0.072 167.010635 0.322 167.070404 0.075 173.515213 0.158 173.521378 0.264 173.524414 0.279 173.527313 0.269 173.532242 0.128 176.994949 11.538 195.005478 6.748 195.010941 0.073 206.058975 0.262 206.09227 0.185 206.094742 0.108 206.103897 41.793999 206.115143 0.22 265.021942 0.25 265.031128 0.091 265.047729 23.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010145835 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145835 SCANS=16111 41.038456 1.077 43.054153 1.437 53.002022 0.879 69.033249 10.5 71.048904 9.252 97.028183 51.715 97.035164 1.036 97.039238 0.726 97.042694 0.498 98.983948 22.896 116.994911 0.481 136.04985 0.3 136.061722 40.245998 136.071503 0.65 137.045746 0.496 148.999771 0.939 173.515213 0.377 173.520721 0.632 173.527542 0.644 173.532242 0.307 176.995026 6.223 195.005478 1.633 206.058975 0.627 206.103973 100.0 265.021942 0.598 265.047882 57.09 END IONS BEGIN IONS TITLE=CCMSLIB00010145836 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145836 SCANS=16112 41.038456 2.082 43.054153 2.778 53.002022 1.7 69.033249 20.304001 71.048889 17.889 97.028175 100.0 97.035164 2.003 97.039238 1.404 97.042694 0.964 98.98394 44.273998 116.994911 0.929 136.04985 0.579 136.061707 77.821999 136.071503 1.257 137.045746 0.96 148.999771 1.816 173.515213 0.729 173.528214 1.074 173.532242 0.594 176.995026 12.032 195.005478 2.439 206.103973 3.138 END IONS BEGIN IONS TITLE=CCMSLIB00010145837 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145837 SCANS=16113 97.028259 1.694 136.061951 2.287 173.526566 0.644 176.995163 0.737 195.005417 0.624 206.05896 0.627 206.103989 100.0 265.022095 0.598 265.047974 53.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010145838 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145838 SCANS=16114 71.049019 1.274 97.028229 8.736 98.984161 0.911 136.061813 7.198 173.520721 0.856 173.52803 0.702 176.99498 3.718 195.005508 2.21 206.05899 0.77 206.103943 100.0 265.02179 0.758 265.047821 77.279999 END IONS BEGIN IONS TITLE=CCMSLIB00010145839 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145839 SCANS=16115 41.038456 2.082 43.054138 2.778 53.001999 1.7 69.033234 20.304001 71.048882 17.889 97.02816 100.0 97.035164 2.003 97.039238 1.404 97.042694 0.964 98.983932 44.273998 116.994911 0.929 136.061691 77.821999 136.071503 1.257 137.045746 0.96 148.999771 1.816 173.528214 1.074 176.995041 12.032 195.005478 2.439 206.103973 3.138 END IONS BEGIN IONS TITLE=CCMSLIB00010145840 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145840 SCANS=16116 97.028259 1.694 136.061966 2.287 173.525757 0.644 176.995163 0.737 195.005417 0.624 206.05896 0.627 206.103973 100.0 265.022095 0.598 265.047943 53.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010145841 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145841 SCANS=16117 71.049019 1.274 97.028214 8.736 98.984161 0.911 136.061798 7.198 173.52803 0.702 176.994995 3.718 195.005493 2.21 206.05899 0.77 206.103973 100.0 265.02179 0.758 265.047913 77.279999 END IONS BEGIN IONS TITLE=CCMSLIB00010145845 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145845 SCANS=16121 41.03867 8.478 69.033386 100.0 82.064926 7.097 105.044762 2.867 131.047867 3.64 132.055832 1.962 133.063522 6.565 144.055801 2.135 145.063553 4.594 149.715958 13.042 157.063507 5.658 158.058884 2.659 158.071442 3.944 159.079239 8.513 161.082367 10.928 169.063705 4.592 170.071442 5.526 171.066803 4.206 173.521423 2.386 173.523727 5.936 173.52623 3.633 173.529984 5.043 183.066681 2.164 184.074677 10.007 184.087128 3.367 185.082458 34.757999 186.09024 16.969 194.071686 1.975 196.087433 3.649 197.082657 2.376 197.094879 3.658 210.974426 21.290001 211.098236 9.389 211.981613 1.841 212.106216 11.743 213.113846 5.785 214.12175 3.81 223.982315 4.86 225.980042 2.343 228.991623 4.335 229.109634 3.518 237.98053 2.69 237.997726 3.295 238.993515 5.884 247.982346 4.451 249.980103 2.75 264.991302 7.598 265.008972 34.474998 275.996368 1.89 282.147858 5.162 293.023346 43.591999 293.039978 93.978996 361.066833 36.513 378.083954 6.56 END IONS BEGIN IONS TITLE=CCMSLIB00010145846 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145846 SCANS=16122 41.038616 4.516 69.033325 100.0 82.064926 7.097 161.082367 10.928 173.529984 5.043 185.082306 5.743 186.090164 4.929 211.098007 4.294 212.106354 8.135 213.113998 5.785 228.991623 4.335 229.109634 3.518 238.993698 5.884 265.009277 12.837 282.147858 5.162 293.024658 26.087 293.039368 41.158001 361.067078 36.513 378.083954 6.56 END IONS BEGIN IONS TITLE=CCMSLIB00010145847 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145847 SCANS=16123 41.038616 4.516 69.033325 100.0 82.064926 7.097 161.082367 10.928 185.082306 5.743 186.090164 4.929 211.098007 4.294 212.106354 8.135 213.113312 5.785 228.991623 4.335 238.994141 5.884 265.009277 12.837 293.040405 15.308 END IONS BEGIN IONS TITLE=CCMSLIB00010145848 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145848 SCANS=16124 69.033325 79.603996 213.115067 9.066 229.109634 8.548 238.993057 9.824 282.147858 12.541 293.039001 100.0 361.067047 46.401001 END IONS BEGIN IONS TITLE=CCMSLIB00010145849 PEPMASS=378.092 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=MCE-DRUG NAME=GDC-0575 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)/t10-/m1/s1 INCHIAUX=BAZRWWGASYWYGB-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145849 SCANS=16125 173.529984 13.81 293.024658 71.444 361.067108 100.0 378.083954 17.965 END IONS BEGIN IONS TITLE=CCMSLIB00010145850 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145850 SCANS=16126 41.038689 1.737 45.012272 0.996 50.015209 0.592 51.022995 3.631 62.015148 0.524 63.022949 3.965 65.038589 35.189999 67.017838 0.746 69.069763 4.748 77.038597 0.541 79.054245 1.601 89.038666 0.409 91.05423 100.0 91.056885 1.281 95.049171 2.393 103.054291 1.537 105.069901 10.137 106.065117 2.492 109.064865 0.638 111.044075 3.592 115.054138 0.46 117.05735 2.379 118.06514 6.264 119.072975 5.741 132.080841 7.771 139.054352 0.609 149.701889 0.5 149.704987 0.73 149.708511 0.59 149.710312 0.789 149.71434 3.511 149.716812 3.334 149.718719 1.702 149.721725 1.013 149.727463 0.579 152.062042 0.438 173.515686 1.365 173.523392 2.331 173.526062 2.187 173.528885 2.022 173.530899 1.511 180.080994 0.911 182.096786 0.569 183.104523 0.758 187.039398 0.432 197.083466 1.473 209.08403 10.736 210.055237 0.855 210.091614 0.521 210.128128 59.664001 216.081207 0.458 217.061691 0.727 225.079285 1.058 228.138962 22.683001 228.164963 0.954 245.061035 1.104 255.077118 8.908 256.085175 0.963 257.09198 0.975 261.055481 1.178 271.040466 3.708 272.048157 1.501 273.055756 6.775 289.05072 4.263 290.058563 4.883 291.063904 1.376 302.046051 2.593 317.033936 1.337 319.048981 8.153 320.056396 2.344 335.042572 1.635 337.058167 3.154 343.098022 1.832 363.074646 3.074 388.118652 2.498 405.121765 41.419998 423.13266 3.074 449.147491 5.788 632.252258 1.964 END IONS BEGIN IONS TITLE=CCMSLIB00010145851 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145851 SCANS=16127 45.012272 1.267 65.038422 5.187 69.069763 6.042 91.054123 100.0 105.069847 9.388 106.064926 2.393 111.044022 2.273 117.057335 2.069 118.065094 7.971 119.072975 6.725 132.080826 9.699 173.515686 1.738 173.52626 2.783 173.528885 2.573 173.530899 1.923 197.083466 1.875 209.084061 13.662 210.128159 75.925003 217.061691 0.925 225.079285 1.347 228.139008 28.865 228.164963 1.214 245.061035 1.405 255.077133 11.336 256.085175 1.226 257.09198 1.241 261.055481 1.5 271.040466 4.719 272.048157 1.91 273.055786 8.621 289.05072 5.425 290.058563 6.213 291.063904 1.751 302.046051 3.3 317.033936 1.701 319.049072 10.375 320.056396 2.983 335.042572 2.081 337.058167 4.013 343.098022 2.332 363.075012 3.911 388.118652 3.179 405.121765 52.709 423.13266 3.912 449.1474 7.366 632.252258 2.499 END IONS BEGIN IONS TITLE=CCMSLIB00010145852 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145852 SCANS=16128 65.038422 5.187 69.069748 6.042 91.054085 100.0 105.069817 9.388 106.064896 2.393 111.044022 2.273 117.057335 2.069 118.064987 7.971 119.072952 6.725 132.080826 9.699 173.530899 1.923 197.083466 1.875 209.084061 13.662 210.12822 2.349 225.079285 1.347 245.061035 1.405 255.077271 11.336 256.085175 1.226 257.09198 1.241 261.055481 1.5 271.040466 4.719 272.048157 1.91 273.055786 8.621 289.051086 5.425 290.058563 6.213 291.063904 1.751 302.046051 3.3 317.033936 1.701 319.049194 10.375 320.056702 2.983 335.042023 1.401 337.058777 3.56 343.098022 2.332 363.075012 3.911 END IONS BEGIN IONS TITLE=CCMSLIB00010145853 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145853 SCANS=16129 45.012272 1.669 69.069847 1.824 91.054222 33.831001 105.069893 7.358 106.064964 2.541 118.065163 8.871 119.072998 6.766 132.080841 6.397 173.515686 2.289 173.52626 3.666 210.128036 100.0 217.061691 1.219 228.138779 16.785999 255.076294 2.281 289.0495 2.22 319.048615 3.454 320.05603 3.249 335.042938 2.741 337.057648 5.286 388.118652 4.187 405.121399 61.380001 423.132446 3.375 449.147308 9.702 END IONS BEGIN IONS TITLE=CCMSLIB00010145854 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145854 SCANS=16130 91.05455 4.61 118.065414 2.18 173.528885 4.644 210.128326 100.0 228.139099 52.105999 228.164963 2.191 405.12207 95.148003 423.132812 7.062 449.147522 9.304 632.252258 4.511 END IONS BEGIN IONS TITLE=CCMSLIB00010145855 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145855 SCANS=16131 65.038445 5.187 69.069725 6.042 91.054092 100.0 105.069817 9.388 106.064896 2.393 111.044022 2.273 117.057335 2.069 118.065033 7.971 119.073013 6.725 132.080811 9.699 173.530228 1.923 197.083466 1.875 209.084106 13.662 210.12822 2.349 225.079285 1.347 245.061035 1.405 255.077332 11.336 256.085175 1.226 257.09198 1.241 261.055481 1.5 271.040466 4.719 272.048157 1.91 273.055725 8.621 289.051147 5.425 290.058563 6.213 291.063904 1.751 302.045837 3.3 317.033936 1.701 319.049133 10.375 320.056702 2.983 335.042023 1.401 337.058777 3.56 343.098022 2.332 363.075378 3.911 END IONS BEGIN IONS TITLE=CCMSLIB00010145856 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145856 SCANS=16132 45.012272 1.669 69.069847 1.824 91.054253 33.831001 105.069885 7.358 106.064964 2.541 118.065155 8.871 119.073059 6.766 132.080887 6.397 173.52626 3.666 210.128021 100.0 217.061691 1.219 228.138687 16.785999 255.076294 2.281 289.0495 2.22 319.048615 3.454 320.05603 3.249 335.042938 2.741 337.057648 5.286 388.118652 4.187 405.121185 61.380001 423.131256 3.375 449.146942 9.702 END IONS BEGIN IONS TITLE=CCMSLIB00010145857 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Efonidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145857 SCANS=16133 91.05455 4.61 118.065414 2.18 173.528976 4.644 210.128296 100.0 228.139053 52.105999 228.164963 2.191 405.121918 95.148003 423.132721 7.062 449.147522 9.304 632.252258 4.511 END IONS BEGIN IONS TITLE=CCMSLIB00010145858 PEPMASS=657.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Riboflavin tetrabutyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC INCHI=InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1 INCHIAUX=MJNIWUJSIGSWKK-BBANNHEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145858 SCANS=16134 41.0387 2.016 43.017963 3.903 43.054241 2.562 45.033627 2.222 53.038506 2.599 57.033428 5.209 61.028511 2.457 69.033348 12.659 71.012794 0.891 71.048996 13.527 73.02829 2.374 75.044212 0.963 81.033279 17.555 99.043877 11.026 117.054497 3.901 149.701706 1.015 149.710632 2.115 149.713821 5.863 149.71637 8.965 149.718506 2.428 149.72522 1.637 169.086288 2.751 172.087112 21.330999 173.518219 4.166 173.521362 2.17 173.523621 5.379 173.52626 5.327 187.096649 6.093 197.095184 1.106 198.066483 2.421 200.082169 3.922 205.107361 0.951 216.077164 10.255 224.118591 2.578 243.088074 100.0 252.113007 2.52 257.139221 4.152 359.136505 3.779 377.146729 12.837 429.177643 3.308 447.188782 14.243 499.219208 6.375 517.230591 5.65 569.26593 2.091 587.272644 3.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145859 PEPMASS=657.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Riboflavin tetrabutyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC INCHI=InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1 INCHIAUX=MJNIWUJSIGSWKK-BBANNHEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145859 SCANS=16135 43.054138 2.299 53.038368 2.599 57.033279 4.54 69.033188 12.659 71.048897 13.527 73.028183 2.374 81.033218 17.555 99.043747 11.026 117.054405 3.901 169.086288 2.751 172.086945 8.6 173.518219 4.166 173.526337 5.327 187.096619 6.093 200.082336 2.622 216.076935 3.402 224.118591 2.578 243.08812 100.0 252.113007 2.52 257.139221 4.152 359.136902 3.779 377.147095 12.837 429.177643 3.308 447.189331 14.243 499.219574 6.375 517.230591 5.65 569.26593 2.091 587.272644 3.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145860 PEPMASS=657.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Riboflavin tetrabutyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC INCHI=InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1 INCHIAUX=MJNIWUJSIGSWKK-BBANNHEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145860 SCANS=16136 43.054138 2.299 53.038368 2.599 57.033279 4.54 69.033188 12.659 71.048874 13.527 73.028183 2.374 81.033188 17.555 99.043747 11.026 117.054405 3.901 172.086945 8.6 173.526871 5.146 200.082336 2.622 216.076935 3.402 224.118591 2.578 243.088104 100.0 252.113007 2.52 359.136902 3.779 377.147095 12.837 END IONS BEGIN IONS TITLE=CCMSLIB00010145861 PEPMASS=657.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Riboflavin tetrabutyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC INCHI=InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1 INCHIAUX=MJNIWUJSIGSWKK-BBANNHEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145861 SCANS=16137 71.048973 28.888 81.033318 42.523998 169.086288 19.316999 173.518219 29.252001 187.096619 42.778 243.08844 23.193001 257.139679 29.155001 429.177643 23.229 447.189331 100.0 499.219818 44.756001 517.230408 39.667999 569.268311 14.681 END IONS BEGIN IONS TITLE=CCMSLIB00010145862 PEPMASS=657.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Riboflavin tetrabutyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC INCHI=InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1 INCHIAUX=MJNIWUJSIGSWKK-BBANNHEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145862 SCANS=16138 173.525833 100.0 257.138428 43.860001 499.218872 38.162998 517.230774 98.797997 569.263489 38.535 587.272644 71.365997 END IONS BEGIN IONS TITLE=CCMSLIB00010145863 PEPMASS=391.072 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=MCE-DRUG NAME=SCD inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) INCHIAUX=QQRGSFYTPBYCFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145863 SCANS=16139 42.033886 0.314 46.968361 0.25 48.983997 0.523 51.022995 3.95 53.038635 1.77 54.033894 1.281 62.015125 4.03 63.022949 3.865 65.038582 0.436 66.033821 0.328 66.046387 0.424 67.017654 1.059 67.041649 2.402 71.976173 0.249 72.983948 12.066 74.99958 0.436 75.022987 0.184 77.00219 0.316 77.038567 8.839 78.033836 0.44 78.046371 0.421 79.054222 10.935 79.056358 0.232 80.049469 1.594 82.944969 0.759 86.015144 0.174 87.022949 0.824 88.030762 3.694 89.038567 30.575001 89.041512 0.279 91.041634 0.569 91.054245 0.221 95.049149 8.61 96.04438 0.478 96.983963 4.102 98.015152 0.204 98.999619 8.583 99.022926 0.881 102.046394 1.223 104.04953 0.272 105.044746 1.334 106.065079 75.735001 106.068481 0.708 106.07225 0.437 106.077591 0.379 106.944962 0.278 108.960609 0.208 108.983994 0.35 115.054268 0.683 122.999626 28.243 123.002792 0.37 124.007462 10.923 128.049454 0.604 129.057327 2.019 130.065262 0.333 132.080688 0.378 132.960678 3.768 134.060318 0.624 134.999588 0.322 136.007553 2.019 142.06514 0.441 145.076141 0.432 146.060135 0.319 149.023422 0.939 149.705246 0.252 149.71347 0.761 149.715576 0.978 149.720795 0.36 149.728271 0.241 150.023361 0.36 157.052383 1.791 158.083832 0.174 158.968536 0.849 158.972412 0.177 158.976395 100.0 158.982437 0.92 158.989014 0.141 159.068024 0.268 159.09169 0.316 163.005844 0.388 165.070007 0.297 170.060181 0.842 170.976532 2.316 171.971725 0.362 173.071136 0.431 173.519196 0.457 173.522049 0.341 173.524521 0.574 173.526627 0.226 173.987411 0.658 174.079056 4.571 176.062302 0.245 177.034576 0.512 178.042145 0.206 178.077835 0.363 186.079117 0.602 190.086792 0.371 200.002945 0.554 202.01918 0.813 212.003448 0.945 214.019669 0.439 239.998703 0.743 268.004639 0.768 286.015991 3.112 335.074249 0.447 345.060425 0.352 373.063385 0.92 391.074585 0.787 END IONS BEGIN IONS TITLE=CCMSLIB00010145864 PEPMASS=391.072 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=MCE-DRUG NAME=SCD inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) INCHIAUX=QQRGSFYTPBYCFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145864 SCANS=16140 67.017654 2.074 106.064987 60.039001 106.07225 0.855 106.077591 0.742 122.999527 2.833 124.007637 0.801 132.080688 0.741 134.060318 1.223 136.00766 2.153 149.023422 1.838 149.713806 1.491 150.023361 0.706 157.052505 1.069 158.976456 100.0 170.976685 2.317 173.519196 0.895 173.526001 1.066 174.079163 3.966 177.03479 1.003 186.079117 1.179 190.086792 0.727 200.002945 1.085 202.01918 1.592 212.003448 1.85 214.019669 0.861 239.998703 1.456 268.004639 1.504 286.016174 6.096 335.074249 0.875 345.060425 0.69 373.063385 1.803 391.074585 1.541 END IONS BEGIN IONS TITLE=CCMSLIB00010145865 PEPMASS=391.072 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=MCE-DRUG NAME=SCD inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) INCHIAUX=QQRGSFYTPBYCFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145865 SCANS=16141 67.01767 2.074 106.065002 29.374001 122.999527 2.833 124.007637 0.801 136.00766 2.153 149.023468 1.375 150.023361 0.706 157.052505 1.069 158.976471 100.0 170.976562 1.737 177.03479 1.003 212.003922 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010145866 PEPMASS=391.072 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=MCE-DRUG NAME=SCD inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) INCHIAUX=QQRGSFYTPBYCFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145866 SCANS=16142 67.017639 2.906 106.064926 77.151001 106.072136 1.27 132.080688 1.1 134.060013 1.816 149.023438 2.73 158.976379 100.0 170.976776 3.44 173.519196 1.328 174.079071 4.943 186.079041 1.75 190.086792 1.079 200.002945 1.611 202.019211 2.363 212.00325 2.747 239.998474 2.162 268.005096 2.233 286.015869 5.209 END IONS BEGIN IONS TITLE=CCMSLIB00010145867 PEPMASS=391.072 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=MCE-DRUG NAME=SCD inhibitor 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26) INCHIAUX=QQRGSFYTPBYCFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145867 SCANS=16143 106.065025 100.0 106.072372 1.4 106.077591 1.236 134.060852 1.168 149.023346 2.721 149.713806 2.483 158.976547 47.630001 173.526001 1.776 174.079239 6.606 186.079254 1.123 202.01915 2.029 212.003448 1.369 214.019669 1.434 239.998947 2.382 268.004059 2.091 286.016327 10.153 335.074249 1.458 345.060425 1.149 373.063385 3.003 391.074585 2.567 END IONS BEGIN IONS TITLE=CCMSLIB00010145868 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145868 SCANS=16144 41.038643 0.156 43.029133 0.965 44.348122 0.266 44.350563 0.31 50.353088 0.275 50.355953 0.274 51.022964 0.656 52.244583 0.45 52.247768 0.573 53.002396 0.265 53.038635 1.695 55.054253 38.238998 55.057251 0.453 56.049477 0.178 65.038551 32.266998 65.040565 0.278 66.033798 0.215 75.022896 0.909 76.01815 0.257 77.038567 0.236 91.041618 0.332 92.049446 18.068001 92.052422 0.169 94.065186 1.312 95.049133 1.056 102.033783 0.823 105.04454 0.119 110.06002 2.656 118.052528 0.854 119.04039 0.341 119.04528 0.222 119.060402 57.987999 119.0625 0.411 119.064697 0.566 119.080482 0.338 120.044464 0.902 129.044724 0.46 130.039963 1.049 136.062927 0.246 136.086761 100.0 136.092987 0.32 136.097565 1.708 136.105453 1.343 136.110657 0.86 136.117828 0.334 137.03862 0.223 137.07106 0.589 141.069946 0.121 149.700714 0.153 149.70462 0.26 149.708755 0.375 149.712723 0.691 149.715744 0.988 149.718994 0.536 149.720886 0.2 149.723618 0.41 149.728333 0.251 149.732132 0.174 153.070084 0.341 166.064972 0.226 167.073181 0.431 171.080536 0.472 173.517273 0.326 173.521698 0.229 173.523895 0.486 173.526657 0.236 173.530945 0.33 180.055618 0.201 180.081192 0.306 183.068314 0.364 191.060425 0.115 192.068161 0.17 193.052567 0.251 194.060486 0.417 195.067429 0.261 198.091736 0.455 208.076019 0.521 209.083786 0.712 222.055374 0.95 226.086655 0.721 236.071136 3.635 238.065262 0.113 238.086945 2.201 241.076248 0.105 253.075867 0.144 253.097672 0.453 254.081741 29.055 255.091156 0.332 256.099609 0.158 263.08197 4.318 265.076111 0.171 266.084229 0.202 267.079407 0.147 267.092102 0.137 269.071411 0.131 271.087128 0.354 281.092499 4.513 282.076721 3.178 282.10257 0.12 283.086945 0.173 283.110535 0.193 284.094086 0.329 285.101746 0.31 286.110901 0.367 293.091644 0.26 295.110474 0.167 299.117828 0.232 310.097961 0.791 311.106293 0.519 326.129242 0.728 335.138977 3.217 338.092682 2.61 354.022797 0.266 354.123932 47.782001 355.121155 0.324 371.150848 0.603 381.135376 0.458 399.145691 15.453 400.129974 4.937 411.14563 1.158 416.1716 0.228 435.182129 0.794 453.192322 14.914 470.218475 26.816 514.207886 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010145869 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145869 SCANS=16145 44.348122 0.266 44.350563 0.31 50.353088 0.275 50.355953 0.274 52.244583 0.45 52.247768 0.573 53.002396 0.265 53.038643 1.695 55.054256 38.238998 55.057251 0.453 65.038696 0.819 92.04966 1.398 94.065285 0.916 110.060188 0.351 119.04039 0.341 119.04528 0.222 119.060524 47.5 119.080482 0.338 120.044617 0.902 129.044815 0.46 136.062927 0.246 136.086685 100.0 136.097565 1.708 136.105453 1.343 136.110657 0.86 136.117828 0.334 137.07106 0.589 153.070251 0.341 167.07338 0.431 171.080566 0.472 173.517273 0.326 173.524246 0.462 173.530945 0.33 180.081467 0.306 183.068802 0.303 193.05275 0.251 194.060806 0.417 195.067429 0.261 198.091949 0.455 208.076111 0.521 209.083923 0.712 222.055466 0.95 226.086655 0.721 236.071243 3.635 238.08699 2.201 253.097672 0.453 254.081757 29.055 255.090546 0.332 263.082031 4.318 271.087494 0.354 281.09256 4.513 282.076721 3.178 284.093506 0.329 285.101257 0.283 286.111267 0.367 293.091644 0.26 299.117645 0.232 310.098602 0.542 311.106781 0.519 326.129395 0.728 335.138977 3.217 338.093018 2.61 354.022797 0.266 354.124146 47.782001 355.121155 0.324 371.150848 0.603 381.135376 0.458 399.145691 15.453 400.129974 4.937 411.14563 1.158 416.1716 0.228 435.182129 0.794 453.192352 14.914 470.218506 26.816 514.207886 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010145870 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145870 SCANS=16146 53.002396 0.554 53.038704 3.547 55.054348 80.028 65.038696 1.714 92.04966 2.926 94.065285 1.917 110.060188 0.735 119.04039 0.714 119.04528 0.465 119.060577 99.411003 119.080482 0.707 120.044617 1.887 129.044815 0.963 136.062927 0.516 136.087173 93.950996 137.071243 1.233 153.070251 0.713 167.07338 0.902 171.080566 0.987 173.517273 0.682 180.081467 0.641 183.068802 0.633 193.05275 0.525 194.060806 0.872 195.067429 0.547 198.091949 0.953 208.076111 1.09 209.083923 1.489 222.055466 1.989 226.086655 1.509 236.071243 7.606 238.08699 4.607 253.097672 0.948 254.081757 60.807999 255.090546 0.695 263.082031 9.036 271.087494 0.741 281.093109 1.427 282.076843 6.651 284.093506 0.689 285.101257 0.593 286.111267 0.769 299.117645 0.485 310.098602 1.134 311.106781 1.087 326.129395 1.524 338.093018 5.461 354.022797 0.557 354.124176 100.0 355.121155 0.679 371.150848 1.262 END IONS BEGIN IONS TITLE=CCMSLIB00010145871 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145871 SCANS=16147 44.348122 0.266 44.350563 0.31 50.353088 0.275 50.355953 0.274 53.038433 0.483 55.05407 15.953 55.057251 0.453 119.06015 4.715 136.0867 100.0 136.097397 1.504 136.105652 1.204 136.110748 0.851 136.117859 0.246 137.070694 0.299 173.530869 0.33 254.081741 0.287 281.092499 4.513 282.076538 2.219 293.091644 0.26 335.139313 3.217 354.124054 18.836 381.135376 0.458 399.145782 15.453 400.129883 4.937 411.14563 1.158 416.1716 0.228 435.182129 0.794 453.192596 14.914 470.218872 6.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145872 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145872 SCANS=16148 52.244583 0.51 52.247768 0.649 55.053944 1.342 119.05986 1.121 136.086426 100.0 136.097702 1.936 136.105286 1.522 136.110565 0.975 136.117813 0.378 173.524246 0.524 173.531052 0.317 281.092285 0.644 335.138458 2.282 354.12326 0.9 399.145233 3.744 400.13089 0.553 453.191986 12.063 470.218414 30.4 514.207886 2.766 END IONS BEGIN IONS TITLE=CCMSLIB00010145873 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145873 SCANS=16149 53.002396 0.554 53.038704 3.547 55.054348 80.028 65.038696 1.714 92.04966 2.926 94.065285 1.917 110.060188 0.735 119.04039 0.714 119.04528 0.465 119.060577 99.411003 119.080482 0.707 120.044617 1.887 129.044815 0.963 136.062927 0.516 136.087173 93.950996 137.071243 1.233 153.070251 0.713 167.07338 0.902 171.080566 0.987 173.516327 0.651 180.081467 0.641 183.068802 0.633 193.05275 0.525 194.060806 0.872 195.067429 0.547 198.091949 0.953 208.076111 1.09 209.083923 1.489 222.055466 1.989 226.086655 1.509 236.071243 7.606 238.08699 4.607 253.097672 0.948 254.081757 60.807999 255.090546 0.695 263.082031 9.036 271.087494 0.741 281.093109 1.427 282.076843 6.651 284.093506 0.689 285.101257 0.593 286.111267 0.769 299.117645 0.485 310.098602 1.134 311.106781 1.087 326.129395 1.524 338.093018 5.461 354.022797 0.557 354.124176 100.0 355.121155 0.679 371.150848 1.262 END IONS BEGIN IONS TITLE=CCMSLIB00010145874 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145874 SCANS=16150 44.348122 0.266 44.350563 0.31 50.353088 0.275 50.355953 0.274 53.038433 0.483 55.05407 15.953 55.057251 0.453 55.058754 0.378 119.06015 4.715 136.0867 100.0 136.097397 1.504 136.105652 1.204 136.110748 0.851 136.117859 0.246 137.070694 0.299 173.53125 0.297 254.081741 0.287 281.092499 4.513 282.076538 2.219 293.091644 0.26 335.139313 3.217 354.124054 18.836 381.135376 0.458 399.145782 15.453 400.129883 4.937 411.14563 1.158 416.1716 0.228 435.182129 0.794 453.192596 14.914 470.218872 6.802 END IONS BEGIN IONS TITLE=CCMSLIB00010145875 PEPMASS=514.208 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=MCE-DRUG NAME=Avoralstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145875 SCANS=16151 52.244583 0.51 52.247768 0.649 55.053944 1.342 119.05986 1.121 136.086426 100.0 136.097702 1.936 136.105286 1.522 136.110565 0.975 136.117813 0.378 173.524246 0.524 281.092285 0.644 335.138458 2.282 354.12326 0.9 399.145233 3.744 400.13089 0.553 453.191986 12.063 470.218384 30.4 514.207886 2.766 END IONS BEGIN IONS TITLE=CCMSLIB00010145876 PEPMASS=320.102 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=MCE-DRUG NAME=Benzamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) INCHIAUX=KXDROGADUISDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145876 SCANS=16152 41.038666 1.131 43.029152 2.469 50.015171 0.442 51.022987 3.632 54.01009 0.095 54.021282 0.156 55.017967 0.078 55.029121 0.595 56.036942 0.247 61.979221 2.022 62.015121 0.384 62.963207 0.07 63.022949 3.395 63.994865 5.389 65.038582 30.815001 65.041023 0.129 66.021263 1.54 70.039963 0.55 73.979202 1.847 80.024307 0.087 81.032166 0.085 84.959557 0.305 86.034721 0.195 88.990105 2.912 89.038651 0.102 90.046364 0.084 91.005791 0.175 91.050247 0.225 91.054192 100.0 91.056839 1.259 91.059898 0.528 91.064339 0.54 91.067268 0.394 97.050903 0.083 98.03492 0.152 100.990112 2.68 106.01664 0.116 107.035225 0.126 108.04306 2.292 108.080772 3.51 115.996178 0.061 115.998657 0.069 116.001007 17.997999 116.00312 0.19 116.005577 0.167 125.045769 0.266 126.053719 0.13 133.076141 0.125 143.011963 1.021 149.705109 0.087 149.712616 0.092 149.715012 0.219 149.718018 0.178 149.720474 0.069 149.724411 0.075 150.09137 0.099 150.095535 0.4 150.102631 50.237999 150.109756 0.319 150.112961 0.481 150.124741 0.215 150.130142 0.196 161.022552 9.966 170.02272 0.104 171.006958 18.132 171.015656 0.139 173.521393 0.066 173.523697 0.165 173.527161 0.126 176.082062 0.491 188.033447 0.89 189.007431 0.12 189.009689 0.106 189.017517 21.061001 189.027588 0.129 189.037689 0.135 261.053711 0.183 303.07605 1.129 320.102295 14.805 END IONS BEGIN IONS TITLE=CCMSLIB00010145877 PEPMASS=320.102 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=MCE-DRUG NAME=Benzamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) INCHIAUX=KXDROGADUISDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145877 SCANS=16153 43.029053 0.722 63.99477 0.637 65.038437 0.861 84.959557 0.716 86.034721 0.458 88.989944 0.316 91.054062 100.0 91.060059 1.241 91.064339 1.269 91.067268 0.926 100.989983 0.426 108.043137 0.816 108.080666 3.141 116.000893 9.735 125.045456 0.31 143.011932 0.991 150.1026 78.378998 150.113358 1.132 150.124741 0.505 150.130142 0.461 161.022552 11.762 171.00705 14.097 173.52272 0.377 173.527161 0.295 176.082062 1.155 188.033447 2.093 189.017578 19.309999 189.037689 0.316 261.053711 0.43 303.07605 2.654 320.102295 34.806999 END IONS BEGIN IONS TITLE=CCMSLIB00010145878 PEPMASS=320.102 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=MCE-DRUG NAME=Benzamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) INCHIAUX=KXDROGADUISDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145878 SCANS=16154 43.029053 0.722 63.99477 0.637 65.038437 0.861 84.959557 0.716 88.989944 0.316 91.054047 100.0 91.060059 1.241 91.064339 1.269 91.067268 0.926 100.989983 0.426 108.043137 0.816 108.080658 3.141 116.000893 9.735 125.045456 0.31 143.011932 0.991 150.1026 26.400999 161.022568 11.762 171.00705 5.911 173.52272 0.377 189.017654 7.566 END IONS BEGIN IONS TITLE=CCMSLIB00010145879 PEPMASS=320.102 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=MCE-DRUG NAME=Benzamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) INCHIAUX=KXDROGADUISDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145879 SCANS=16155 86.034721 0.584 91.05407 23.944 108.080666 1.745 150.102585 100.0 150.113358 1.444 150.124741 0.644 150.130142 0.588 161.022293 0.489 171.00705 17.986 176.082001 1.474 188.033417 2.025 189.017624 24.636 261.053894 0.549 303.076324 0.975 320.103333 7.095 END IONS BEGIN IONS TITLE=CCMSLIB00010145880 PEPMASS=320.102 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=MCE-DRUG NAME=Benzamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) INCHIAUX=KXDROGADUISDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145880 SCANS=16156 91.054222 20.709 108.080696 2.736 150.102615 100.0 171.00708 15.304 173.527161 0.783 176.082123 2.849 188.033463 5.549 189.017487 37.006001 189.037689 0.839 261.053467 0.807 303.075958 7.037 320.102112 92.295998 END IONS BEGIN IONS TITLE=CCMSLIB00010145881 PEPMASS=372.138 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=MCE-DRUG NAME=su6656 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1 INCHI=InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- INCHIAUX=LOGJQOUIVKBFGH-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145881 SCANS=16157 41.347534 0.348 44.049534 0.671 50.015125 0.228 51.022968 0.272 54.033916 0.328 63.022942 0.612 65.038589 0.357 65.779716 0.19 66.046402 0.247 67.05426 0.328 68.013046 0.967 74.015091 0.537 75.022995 0.318 76.030746 0.291 77.038551 0.414 79.054214 0.371 80.049438 0.32 87.022919 0.538 89.038567 0.539 90.046432 0.265 91.05426 0.778 93.057327 1.357 94.06501 0.497 95.049133 0.445 96.007942 0.39 98.015083 0.626 99.022926 0.371 100.030746 0.21 102.046295 0.232 103.054199 0.255 104.049538 0.185 110.015213 0.182 110.060005 0.228 111.02285 0.363 113.038544 0.386 115.054253 0.726 116.049477 0.652 117.057274 1.719 118.065102 4.003 119.072945 2.047 120.044304 0.368 120.080856 0.191 121.088585 0.373 122.015129 0.318 123.022896 0.191 125.038651 0.192 126.046425 0.544 127.054237 0.888 128.0495 0.353 129.069809 0.197 130.06517 1.391 131.072983 0.288 132.044418 0.242 132.080765 3.466 133.088486 1.019 137.038666 0.328 138.046371 0.34 139.05426 1.231 140.0495 0.782 141.057281 0.347 142.052628 0.232 142.065155 0.711 143.060394 0.295 143.072968 0.461 144.044418 1.059 144.080826 0.292 145.052155 0.353 145.064819 1.051 146.023636 0.344 146.060013 0.58 148.0392 0.365 149.713776 0.634 149.715836 0.963 149.718628 0.192 150.046448 1.026 151.05426 1.053 152.049561 0.491 152.062088 7.338 153.057327 0.615 153.069885 2.681 154.065125 1.223 155.06041 0.597 155.072815 0.39 156.080811 0.622 157.088486 0.39 161.038651 0.448 162.046509 0.213 163.054321 3.621 164.049561 1.956 164.062103 1.045 165.057404 0.473 165.069977 4.69 166.065231 2.226 166.077698 0.207 167.060577 0.394 167.073074 3.185 167.085754 0.315 168.068436 0.396 168.080963 1.12 169.052414 0.329 169.064911 1.515 169.076126 0.52 169.088715 0.269 170.047638 0.246 170.060242 0.617 170.09642 1.354 171.055283 0.227 172.112137 0.398 173.520325 0.412 173.521942 0.383 173.524109 0.635 173.526794 0.401 174.046585 0.435 175.041779 0.255 176.06218 0.955 177.057495 1.045 177.070053 0.243 178.065292 2.58 178.07782 0.524 179.060577 1.068 179.073105 2.411 179.085693 0.616 180.068466 0.468 180.080933 23.424999 181.076202 0.347 181.08873 1.217 182.060242 2.093 182.084015 0.391 183.091782 0.757 184.063293 0.323 184.07579 0.275 184.112137 0.425 185.038727 0.249 185.070938 0.192 186.046539 0.413 187.041901 0.21 187.054367 1.54 188.049667 1.771 188.06221 0.97 189.057465 1.511 189.070023 4.57 190.065277 6.87 190.077789 0.388 191.060486 0.74 191.073074 7.381 191.085693 1.856 192.068314 4.986 192.080856 6.496 193.052277 0.27 193.076157 1.222 193.088715 2.011 194.060196 0.482 194.083954 0.646 194.096497 1.077 195.055359 0.185 195.068085 0.265 195.091568 0.301 195.104187 0.221 196.075684 0.307 196.099472 0.38 196.112137 1.861 197.070984 0.83 197.10733 0.391 198.046631 0.251 198.078857 0.323 198.09137 1.03 199.054413 0.29 200.062241 1.194 201.070053 0.302 202.077835 1.317 203.073074 0.515 203.085861 0.65 204.080948 1.167 204.093262 0.192 205.076233 4.779 205.08873 0.511 206.060272 0.564 206.084091 8.562 206.096588 1.178 207.068115 0.29 207.091934 7.246 207.104355 0.514 208.063385 0.823 208.075897 1.96 208.099487 2.019 208.112335 3.688 209.071182 0.272 209.083908 0.37 209.107361 0.282 210.078964 0.495 210.091492 0.516 211.086777 4.553 211.123108 1.346 212.106705 0.277 216.068466 0.697 216.081009 0.857 217.076309 0.614 217.088867 2.309 218.084122 0.833 218.096756 2.89 219.068069 0.256 219.080566 0.244 219.091949 2.331 219.104462 0.57 220.063385 0.634 220.075928 0.52 220.099808 1.185 220.112747 0.738 221.071243 4.445 221.107544 0.388 221.120056 0.201 222.079056 2.253 222.091583 0.626 222.115448 0.285 223.087082 1.244 223.099335 0.296 224.094635 0.293 224.107178 4.067 225.065872 0.324 225.102432 0.435 231.09201 0.304 232.099777 0.546 233.071213 1.66 233.10762 2.405 234.079117 7.822 234.115417 0.84 235.072723 0.293 235.079803 0.273 235.086899 44.291 235.100571 0.244 235.123154 4.55 236.094788 13.832 236.107208 0.703 237.098663 1.045 237.102173 0.317 238.110123 0.305 239.08165 0.855 239.118042 12.337 240.102127 0.22 243.091888 0.475 245.071198 0.643 245.107483 0.87 246.078979 0.809 246.091385 0.84 246.115646 0.4 247.087067 2.485 248.095016 0.87 249.102371 0.432 259.086609 0.599 260.094543 0.247 261.102509 16.563 262.110352 7.88 263.053223 0.513 263.10141 0.618 263.104767 0.451 263.117981 100.0 263.131226 0.384 263.13446 0.627 263.138885 0.221 264.125885 10.321 265.097412 0.229 265.129547 0.808 267.077026 0.81 267.112915 33.664001 277.095947 0.351 295.108246 1.683 295.111725 0.39 372.137207 15.888 END IONS BEGIN IONS TITLE=CCMSLIB00010145882 PEPMASS=372.138 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=MCE-DRUG NAME=su6656 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1 INCHI=InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- INCHIAUX=LOGJQOUIVKBFGH-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145882 SCANS=16158 41.347534 0.395 44.049534 0.76 91.054398 0.469 94.064781 0.505 118.06498 2.234 119.072929 2.218 130.065262 1.322 132.08075 2.938 133.088455 1.154 146.059982 0.657 149.713669 0.718 165.069458 0.461 168.081726 0.465 170.060532 0.675 173.519623 0.467 173.52742 0.455 180.081177 3.051 182.060349 1.332 191.085892 0.975 192.080765 1.156 193.088791 0.578 197.070908 0.442 203.086426 0.576 207.092117 3.214 208.075897 0.678 208.097748 0.976 208.112701 2.24 217.089066 1.003 218.09697 2.93 220.113861 0.545 221.071426 4.403 222.079208 2.552 223.087341 1.408 233.107742 0.686 234.079498 4.447 234.115524 0.515 235.087173 35.462002 235.123138 5.153 236.094986 15.666 237.098877 1.184 239.117981 1.304 245.107422 0.64 246.091171 0.927 246.116074 0.454 247.088089 1.513 248.095627 0.985 261.102966 11.35 262.110687 8.926 263.053223 0.581 263.118134 100.0 264.126099 7.49 265.129883 0.915 267.077484 0.917 267.113068 13.339 277.095947 0.398 295.108246 1.906 295.111725 0.442 372.137207 17.995001 END IONS BEGIN IONS TITLE=CCMSLIB00010145883 PEPMASS=372.138 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=MCE-DRUG NAME=su6656 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1 INCHI=InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- INCHIAUX=LOGJQOUIVKBFGH-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145883 SCANS=16159 91.054398 1.324 94.064781 1.425 118.06498 6.3 119.072929 6.253 130.065262 3.729 132.080719 8.286 133.088455 3.254 146.059982 1.853 165.069458 1.299 168.081726 1.312 170.060532 1.903 173.519623 1.317 180.081177 8.604 182.060349 3.755 191.085892 2.75 192.080765 3.259 193.088791 1.63 197.070908 1.246 203.086426 1.625 207.092117 9.063 208.075897 1.912 208.097748 2.752 208.112701 6.315 217.089066 2.827 218.09697 8.264 220.113861 1.537 221.071426 12.416 222.079208 7.196 223.087341 3.972 233.107742 1.934 234.079498 12.541 234.115524 1.452 235.087173 100.0 235.123138 14.532 236.094986 44.176998 237.098877 3.339 245.107422 1.805 246.091171 2.615 246.116074 1.279 247.088089 4.267 248.095627 2.778 261.102966 32.006001 262.110718 25.169001 263.11853 54.925999 264.126526 17.462999 267.077484 2.586 267.114075 2.961 295.111725 1.245 END IONS BEGIN IONS TITLE=CCMSLIB00010145884 PEPMASS=372.138 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=MCE-DRUG NAME=su6656 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1 INCHI=InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- INCHIAUX=LOGJQOUIVKBFGH-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145884 SCANS=16160 44.049564 0.76 132.080811 2.088 235.087173 1.912 235.123215 0.54 239.117966 0.937 262.110382 0.893 263.053223 0.581 263.118225 100.0 264.125946 7.49 265.129883 0.915 267.113281 10.529 295.108398 1.906 372.137604 6.301 END IONS BEGIN IONS TITLE=CCMSLIB00010145885 PEPMASS=372.138 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=MCE-DRUG NAME=su6656 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1 INCHI=InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- INCHIAUX=LOGJQOUIVKBFGH-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145885 SCANS=16161 41.347534 0.595 44.049484 0.756 132.080719 0.774 149.713669 1.083 173.52742 0.686 239.117996 1.968 263.117859 100.0 264.125336 3.054 267.112823 20.125 277.095947 0.6 295.108093 2.69 372.137085 27.15 END IONS BEGIN IONS TITLE=CCMSLIB00010145886 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=MCE-DRUG NAME=Secnidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(C)O INCHI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 INCHIAUX=KPQZUUQMTUIKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145886 SCANS=16162 40.018295 0.279 41.026089 8.559 41.038574 0.751 42.031582 0.21 42.033886 42.574001 42.035957 0.675 42.03804 0.194 43.017883 6.578 43.020031 0.199 44.01318 0.052 44.979301 8.903 44.981632 0.352 45.978672 0.118 45.982441 0.108 45.987129 9.104 45.989506 0.365 46.975052 0.374 46.99218 0.261 46.994934 30.462 46.997421 1.243 46.999912 0.322 47.966438 0.116 47.982944 0.456 47.994282 0.261 47.998322 0.42 48.002766 1.08 48.990734 1.798 49.982048 0.186 54.03389 0.415 55.041706 0.136 56.036896 6.636 56.040085 0.148 57.020905 0.61 57.934742 9.21 57.938042 0.277 58.932625 9.935 58.936005 0.265 59.044987 0.266 59.049011 24.112 59.052418 0.908 59.055008 0.356 59.927402 0.045 59.930199 28.177999 59.933434 0.368 59.940399 2.268 60.044437 0.992 60.930397 0.525 61.010586 22.847 61.014091 0.665 61.017796 0.243 62.010063 0.085 62.014034 0.473 62.018341 65.272003 62.021965 1.861 62.025078 0.832 62.028122 0.209 62.030331 0.167 62.989792 26.120001 62.993626 0.607 62.996891 0.296 63.006359 1.331 63.017761 0.684 63.021698 1.989 63.025444 0.115 63.98925 0.349 63.993263 0.566 63.997688 2.722 64.014145 3.403 64.017929 0.096 64.98555 1.865 65.993393 0.125 67.029083 0.079 69.044724 0.696 70.016151 0.054 72.948288 0.049 72.958168 0.422 73.929657 0.101 73.956024 3.115 73.961571 0.045 74.927498 6.079 74.937477 1.232 74.953644 1.2 75.924927 0.155 75.935333 9.57 75.937866 0.106 75.940193 0.201 75.945297 1.236 76.932884 1.151 76.943161 1.021 77.933235 0.069 77.940758 2.063 77.950981 2.41 78.007317 0.23 78.013191 20.677999 78.018387 0.731 78.021194 0.585 78.023796 0.201 79.020958 54.153999 79.023705 0.068 79.026184 2.252 79.028938 1.773 79.031807 0.497 79.034828 0.258 79.037949 0.133 80.008987 1.541 80.020241 0.523 80.024422 1.481 81.016739 3.216 81.025314 0.276 81.044685 0.921 82.049011 0.135 82.052521 82.545998 82.054779 1.336 82.057755 0.673 82.061104 0.575 82.063683 0.34 83.060295 0.151 84.948341 0.053 85.943481 0.049 85.945885 0.058 89.940842 0.08 90.904671 0.59 90.914604 0.495 90.968689 0.183 91.902344 0.066 91.912498 5.781 91.966568 1.381 92.900543 0.063 92.910126 0.919 92.938011 0.453 92.948021 0.364 92.964157 0.243 93.908401 0.261 93.945892 7.062 93.956001 0.699 94.943398 0.505 94.953659 0.712 95.951241 1.013 95.961693 0.173 97.039688 0.311 98.047447 2.723 99.968819 0.106 102.904976 0.134 102.914665 0.419 103.902344 0.106 103.912498 0.468 103.922516 0.231 104.910172 0.879 104.920403 2.439 104.930122 0.421 105.908371 0.065 105.918152 0.148 105.928215 0.439 105.946014 0.364 106.91613 0.206 106.92585 0.843 106.93158 0.063 107.480362 0.579 107.923988 0.194 107.933746 0.054 107.951332 0.055 107.9795 0.222 108.91526 0.055 108.925247 0.635 108.974045 0.2 109.923096 4.207 109.940804 0.315 110.920769 1.301 110.948708 0.12 110.974495 0.147 111.042717 3.444 111.919083 0.224 111.956497 1.484 115.986374 0.508 116.485435 7.882 116.961807 0.249 116.984505 2.224 117.483536 1.025 119.907471 7.492 119.909592 0.081 119.917137 0.3 120.915092 0.146 120.925247 0.127 121.90345 0.396 121.912994 0.514 121.923134 0.381 121.933128 0.166 122.921181 0.254 122.930939 3.266 122.940926 0.496 123.928757 0.274 123.938766 1.443 123.956551 0.12 124.926804 0.169 124.936401 0.881 124.942169 0.052 124.991302 1.767 125.478035 0.101 125.490326 28.066999 125.500557 0.532 125.506836 0.48 125.511566 0.257 125.518112 0.12 125.907959 0.058 125.934593 0.234 125.944313 0.171 125.989601 8.559 126.488487 3.838 127.933746 0.837 127.993439 0.458 128.016739 0.137 128.02298 0.424 128.032944 0.492 128.039825 0.455 128.045364 100.0 128.04776 1.22 128.04985 0.797 128.055893 1.5 128.059006 0.105 128.062378 1.858 128.067368 0.937 128.073868 0.444 128.080124 0.224 128.931396 0.138 131.46402 0.097 132.497955 0.177 134.994522 0.278 135.949036 0.264 136.499252 0.189 136.920242 0.782 136.94696 0.188 136.998352 2.721 137.49762 0.856 137.918091 8.958 137.928268 0.816 137.944305 0.538 137.954605 0.834 137.96463 0.106 137.996613 0.398 138.915848 1.551 138.925934 0.505 138.93605 1.112 138.962997 0.197 138.975296 1.7 139.475815 0.209 139.913864 0.34 139.923553 2.99 139.93924 0.074 139.960037 0.218 139.973206 0.29 140.921646 0.062 140.93132 4.146 140.934708 0.048 140.941788 0.442 141.931961 0.101 141.949554 0.268 145.946686 0.147 145.98793 0.214 146.486832 3.854 146.986191 1.789 147.484833 0.891 147.980225 21.101999 147.993011 0.369 148.001617 0.288 148.007431 0.187 148.480606 3.082 148.504929 0.133 148.978256 4.121 149.713913 0.148 149.716675 0.139 150.92688 0.05 150.97226 0.432 151.943588 0.572 151.971252 0.186 152.941559 11.507 152.951736 1.505 152.968063 0.761 153.939362 0.438 153.949203 12.245 153.959854 3.527 153.979416 0.102 154.936554 0.13 154.946915 4.67 154.957748 2.073 154.962769 0.823 154.992706 0.469 155.49202 12.571 155.505463 0.091 155.50798 0.099 155.928665 3.468 155.94516 0.144 155.947311 0.179 155.954849 25.434999 155.962585 0.214 155.991364 4.975 156.490326 2.921 156.926788 0.238 156.946579 0.442 156.955551 0.64 156.958038 0.13 157.924561 0.166 158.942032 1.258 159.488342 0.955 159.989029 0.16 160.486542 0.195 160.934174 0.061 163.955673 0.187 164.941315 0.142 165.950729 0.376 167.00029 0.734 167.499573 0.317 167.998367 0.278 168.936447 0.3 168.961807 0.09 168.982727 0.212 169.94429 0.051 169.95462 0.184 170.952271 14.129 170.961044 0.05 170.978943 0.523 171.959869 19.476999 171.974945 0.179 171.986481 0.186 171.994354 0.152 172.958145 3.062 173.524368 0.079 173.939713 0.116 173.956268 1.087 176.975739 0.085 178.944672 0.058 178.970917 0.219 182.934509 2.382 183.942047 0.84 184.939835 0.829 185.949478 0.12 186.087418 14.233 186.103897 0.206 186.947311 0.465 187.945328 0.161 188.962906 1.177 189.969971 0.219 193.968536 0.132 194.975937 0.671 195.974243 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145887 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=MCE-DRUG NAME=Secnidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(C)O INCHI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 INCHIAUX=KPQZUUQMTUIKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145887 SCANS=16163 41.025948 1.224 41.038574 0.751 42.031582 0.21 42.033791 16.938 42.035957 0.675 42.03804 0.194 43.017807 5.402 43.020031 0.199 44.979294 8.903 44.981632 0.352 45.978672 0.118 45.982441 0.108 45.987122 9.104 45.989506 0.365 46.975052 0.374 46.99218 0.261 46.99493 30.462 46.997421 1.243 46.999912 0.322 47.966438 0.116 47.982944 0.456 47.994282 0.261 47.998322 0.42 48.00275 1.08 48.99073 1.798 49.982048 0.186 56.036816 5.313 56.040085 0.148 57.020844 0.61 57.934666 9.21 57.938042 0.277 58.932507 9.935 58.936005 0.265 59.044987 0.266 59.049011 24.112 59.052418 0.908 59.055008 0.356 59.930092 13.533 59.933758 0.368 59.940296 2.268 60.044327 0.124 60.930351 0.525 61.010525 22.847 61.014091 0.665 61.017796 0.243 62.014034 0.473 62.018337 65.272003 62.021965 1.861 62.025078 0.832 62.028122 0.209 62.030331 0.167 62.989773 26.120001 62.993626 0.607 62.996891 0.296 63.006298 1.331 63.017761 0.684 63.021694 1.989 63.025444 0.115 63.98925 0.349 63.993263 0.566 63.997612 2.006 64.014137 3.403 64.017929 0.096 64.98555 1.865 65.993393 0.125 69.044594 0.123 72.958138 0.422 73.929657 0.101 73.955956 3.115 74.927368 3.743 74.937378 0.598 74.953491 0.695 75.924927 0.155 75.935242 9.465 75.940193 0.201 75.945267 1.236 76.932793 0.907 76.943108 1.021 77.940681 1.607 77.950897 2.41 78.007317 0.23 78.013176 20.677999 78.018387 0.731 78.021194 0.585 78.023796 0.201 79.02092 54.153999 79.026184 2.252 79.028938 1.773 79.031807 0.497 79.034828 0.258 79.037949 0.133 80.008987 1.541 80.020241 0.523 80.024422 1.481 81.016739 3.216 81.025314 0.276 81.044525 0.442 82.052422 32.848999 82.057892 0.673 82.061104 0.575 82.063683 0.34 83.060257 0.151 90.904572 0.59 90.914558 0.495 90.968689 0.183 91.912422 5.781 91.966537 1.381 92.910118 0.919 92.937965 0.453 92.948006 0.364 92.964081 0.243 93.908394 0.261 93.945862 7.062 93.956017 0.699 94.943352 0.505 94.953636 0.712 95.951202 1.013 95.961693 0.173 98.047386 2.723 99.968819 0.106 102.905052 0.134 102.914589 0.207 103.912445 0.445 104.910255 0.364 104.920364 1.042 104.929176 0.1 105.918236 0.148 105.928207 0.399 105.946114 0.152 106.926003 0.126 107.480362 0.579 107.9795 0.222 108.92524 0.635 108.974045 0.2 109.923058 4.207 109.940804 0.315 110.920769 1.301 110.948708 0.12 110.974495 0.147 111.042664 3.444 111.919083 0.224 111.95649 1.484 115.986374 0.508 116.485435 7.882 116.961693 0.249 116.984505 2.224 117.483536 1.025 119.907448 7.492 119.917137 0.3 120.914917 0.146 120.925247 0.127 121.903481 0.396 121.913025 0.514 121.923134 0.381 121.933159 0.166 122.92157 0.254 122.930916 3.266 122.941025 0.254 123.928757 0.274 123.938774 1.443 124.926857 0.111 124.936363 0.504 124.991302 1.767 125.478035 0.101 125.490326 28.066999 125.500557 0.532 125.506836 0.48 125.511566 0.257 125.518112 0.12 125.934547 0.112 125.94442 0.171 125.989601 8.559 126.488487 3.838 127.933754 0.837 127.993439 0.458 128.016739 0.137 128.02298 0.424 128.032867 0.492 128.045242 100.0 128.056168 1.5 128.062378 1.858 128.067368 0.937 128.073868 0.444 128.080124 0.224 128.931396 0.138 131.46402 0.097 132.497955 0.177 134.994522 0.278 135.949036 0.264 136.499252 0.189 136.920258 0.782 136.947021 0.188 136.998352 2.721 137.49762 0.856 137.918091 8.958 137.928436 0.816 137.944214 0.538 137.95462 0.834 137.96463 0.106 137.996613 0.398 138.915848 1.551 138.925949 0.505 138.936066 1.112 138.962997 0.197 138.975296 1.7 139.475815 0.209 139.913803 0.34 139.923599 2.139 139.960037 0.218 139.973206 0.29 140.93129 2.633 140.941833 0.442 141.931961 0.101 141.9496 0.268 145.946533 0.147 145.98793 0.214 146.486832 3.854 146.986191 1.789 147.484833 0.891 147.980225 21.101999 147.993011 0.369 148.001617 0.288 148.007431 0.187 148.480606 3.082 148.504929 0.133 148.978256 4.121 149.71347 0.148 150.97226 0.432 151.943588 0.572 151.971252 0.186 152.941559 11.507 152.95195 1.505 152.968094 0.761 153.939362 0.438 153.949203 12.245 153.959854 3.527 153.979416 0.102 154.936554 0.13 154.946808 4.67 154.958313 1.577 154.992706 0.469 155.49202 12.571 155.505463 0.091 155.50798 0.099 155.928726 3.468 155.954849 12.702 155.991364 4.975 156.490326 2.921 156.926788 0.238 156.946579 0.442 156.955551 0.64 156.958038 0.13 157.924576 0.166 158.942062 1.258 159.488342 0.955 159.989029 0.16 160.486542 0.195 163.955673 0.187 164.941315 0.142 165.950729 0.376 167.00029 0.734 167.499573 0.317 167.998367 0.278 168.936447 0.3 168.961807 0.09 168.982727 0.212 169.95462 0.184 170.952271 14.129 170.979004 0.523 171.959869 19.476999 171.974945 0.179 171.986481 0.186 171.994354 0.152 172.958145 3.062 173.94014 0.101 173.956268 1.087 176.975739 0.085 178.970917 0.219 182.934509 2.382 183.942047 0.84 184.939835 0.829 185.949478 0.12 186.087418 14.233 186.103897 0.206 186.947311 0.465 187.945328 0.161 188.962906 1.177 189.969971 0.219 193.968536 0.132 194.975937 0.671 195.974243 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145888 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=MCE-DRUG NAME=Secnidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(C)O INCHI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 INCHIAUX=KPQZUUQMTUIKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145888 SCANS=16164 41.025948 2.612 41.038509 1.603 42.031582 0.448 42.033756 36.146999 42.035957 1.441 42.036873 0.963 42.03804 0.414 43.017773 11.529 43.020031 0.425 43.021011 0.379 44.979275 18.997999 44.981632 0.75 44.982655 0.537 45.978672 0.251 45.982441 0.231 45.987083 19.427999 45.989525 0.779 45.990616 0.543 46.975052 0.797 46.99218 0.556 46.994892 65.007004 46.997425 2.653 46.998573 1.831 46.999912 0.687 47.001392 0.287 47.966438 0.247 47.982857 0.973 47.994282 0.558 47.998245 0.897 48.002712 2.305 48.990696 3.836 49.982006 0.396 56.036747 11.338 56.040192 0.316 57.020763 1.302 57.93465 19.653999 57.938042 0.591 57.939617 0.447 58.932495 21.202 58.936005 0.565 58.937748 0.475 59.048977 27.801001 59.05254 0.836 59.054241 0.71 59.930077 28.879999 59.933758 0.784 59.935436 0.614 59.940281 4.841 60.044327 0.265 60.930351 1.121 61.010487 48.756001 61.014133 1.419 61.0159 0.991 61.017796 0.518 62.014034 1.009 62.018299 100.0 62.022026 2.95 62.023857 2.097 62.025799 1.056 62.027996 0.438 62.989738 55.740002 62.993797 1.296 62.995625 1.266 62.997463 0.631 63.00626 2.84 63.017735 1.046 63.021637 2.839 63.025444 0.245 63.989189 0.744 63.993233 1.207 63.997566 4.28 64.014084 5.348 64.985535 3.98 65.993393 0.267 69.044594 0.262 72.958138 0.9 73.929657 0.215 73.955933 6.647 74.927368 7.987 74.937378 1.275 74.953491 1.484 75.924927 0.331 75.935219 20.198999 75.940193 0.43 75.945213 2.637 76.932793 1.936 76.943062 2.179 77.940628 3.429 77.950844 5.142 78.013191 16.296 78.018562 0.365 78.021103 0.291 79.021034 8.934 80.009018 1.106 80.024597 0.251 81.016808 0.518 81.044525 0.943 82.052376 70.100998 82.057892 1.437 82.061104 1.228 82.063683 0.725 83.060257 0.322 90.904572 1.26 90.914558 1.057 90.968689 0.391 91.912399 12.336 91.966515 2.947 92.910103 1.961 92.937965 0.966 92.948006 0.777 92.964081 0.519 93.908394 0.558 93.945831 15.071 93.955978 1.492 94.943352 1.078 94.953636 1.52 95.951164 2.163 95.961693 0.37 98.047348 5.81 102.905052 0.286 102.914589 0.442 103.912445 0.951 104.910255 0.777 104.920235 1.558 105.928131 0.851 108.925148 1.354 109.923042 8.978 109.940804 0.673 110.920731 2.776 110.948708 0.257 110.974495 0.315 111.042656 7.35 111.919083 0.477 111.956444 3.167 116.961693 0.532 119.907433 15.989 119.917053 0.641 120.914635 0.311 120.925247 0.272 121.903229 0.846 121.912956 1.096 121.923134 0.813 121.933388 0.232 122.921097 0.541 122.930893 4.724 122.940971 0.375 123.929115 0.429 123.938759 3.08 124.926796 0.232 124.936401 0.775 125.934547 0.238 125.944542 0.365 127.933723 1.787 128.045425 12.712 128.931396 0.295 135.9487 0.318 136.920197 1.261 137.918076 19.117001 137.928467 1.742 137.944061 0.714 137.954422 0.249 138.915848 2.071 138.925827 1.078 138.936035 2.374 139.913864 0.726 139.923569 4.565 140.931335 5.618 140.94194 0.502 141.931961 0.216 141.949432 0.572 152.941605 2.332 153.959518 5.872 154.958694 0.974 155.928726 7.313 155.954926 12.213 156.92688 0.297 156.946579 0.943 156.958038 0.278 157.924637 0.345 158.942108 2.684 163.95668 0.216 165.950836 0.408 170.952454 2.807 173.94014 0.216 188.963669 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010145889 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=MCE-DRUG NAME=Secnidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(C)O INCHI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 INCHIAUX=KPQZUUQMTUIKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145889 SCANS=16165 41.038704 0.459 42.033958 5.418 43.01796 2.011 44.979477 1.91 45.987289 5.302 46.995106 11.364 47.98315 0.297 47.998634 0.128 48.002914 1.215 48.990917 0.639 49.982185 0.202 56.036968 5.797 57.020992 0.529 57.934891 0.754 58.93277 0.538 59.049202 29.582001 59.052258 0.439 59.054615 0.437 59.056 0.251 59.930309 1.06 59.940502 0.19 61.0107 16.93 61.01387 0.133 62.018501 80.079002 62.021778 0.71 62.024338 1.021 62.02589 0.697 62.028259 0.257 62.030331 0.205 62.989956 16.853001 62.993279 0.247 62.995922 0.214 63.006458 1.016 63.017895 0.839 63.021862 2.441 63.989326 0.249 63.993462 0.337 63.997814 0.903 64.014313 4.175 64.985733 1.119 73.956207 0.294 75.935646 0.593 75.94548 0.376 76.943497 0.144 77.940887 0.549 77.95108 0.803 78.013435 24.693001 78.018013 0.379 78.021667 0.312 78.023857 0.222 79.02124 38.103001 79.025879 0.344 79.029633 0.461 79.031853 0.314 80.009239 1.891 80.020493 0.322 80.024689 1.075 81.017044 2.34 82.052612 12.616 91.912659 0.786 91.966866 0.139 92.910187 0.223 93.946083 1.203 93.956177 0.229 95.951332 0.396 98.047531 2.182 104.920525 1.278 104.929176 0.123 105.918236 0.182 105.92836 0.24 105.946114 0.186 106.926003 0.154 107.48037 0.71 107.979408 0.272 108.925583 0.201 109.923256 0.935 110.920929 0.341 111.042816 2.199 111.956696 0.399 115.986374 0.624 116.485458 9.671 116.984512 2.728 117.483528 1.258 119.907555 1.96 119.91732 0.172 120.915268 0.143 121.904457 0.126 121.913139 0.366 121.933289 0.204 122.922363 0.184 122.931023 4.006 122.941055 0.312 123.928818 0.336 123.938873 0.866 124.92691 0.136 124.936584 0.619 124.991684 0.752 125.490685 14.094 125.944267 0.168 125.990044 3.725 126.488876 1.891 127.933937 0.149 127.993515 0.562 128.016739 0.169 128.02298 0.521 128.045532 100.0 128.063187 0.796 128.067749 0.807 128.074463 0.305 128.080383 0.18 135.949234 0.323 136.920395 0.959 136.946945 0.23 136.998795 0.707 137.918182 8.551 137.928391 0.581 137.944214 0.66 137.954712 1.023 138.91597 1.903 138.926239 0.391 138.936371 0.144 138.962967 0.242 138.975494 1.55 139.913727 0.387 139.923691 1.478 139.960312 0.268 139.973541 0.217 140.931198 0.387 140.941925 0.543 141.950027 0.131 146.487198 0.489 146.987244 0.151 147.980743 1.457 148.481567 0.193 148.978836 0.288 150.972427 0.53 151.943802 0.702 151.971252 0.228 152.941696 14.117 152.96814 0.933 153.939362 0.537 153.949402 10.835 153.960129 4.327 154.936554 0.159 154.946991 2.626 154.958405 1.935 155.928864 4.255 155.954971 15.584 156.926727 0.292 156.955811 0.785 157.92453 0.204 158.941803 0.229 163.955139 0.229 165.950668 0.461 168.936554 0.368 168.983078 0.26 169.954865 0.226 170.952438 17.334 170.979218 0.488 171.960083 10.129 172.958313 1.332 173.956558 0.604 178.971191 0.176 182.934708 0.914 183.942368 0.456 184.940079 0.214 185.949478 0.147 186.087738 1.737 186.947632 0.412 187.945511 0.198 188.963074 1.444 194.976334 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010145890 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=MCE-DRUG NAME=Secnidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(C)O INCHI=InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 INCHIAUX=KPQZUUQMTUIKBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145890 SCANS=16166 42.033611 0.916 43.017597 0.307 44.979107 0.626 45.986893 1.599 45.989433 0.102 46.994728 2.533 46.997395 0.18 47.98283 0.089 48.002525 0.528 48.990463 0.132 49.98188 0.088 56.036572 1.538 56.039902 0.087 57.020725 0.112 57.93465 0.084 58.932583 0.084 59.044987 0.266 59.048763 16.487 59.052425 0.908 59.053955 0.627 59.05616 0.122 59.930099 0.101 61.010258 5.763 61.01408 0.324 61.015644 0.18 62.018066 33.294998 62.021976 1.861 62.023663 1.09 62.025871 0.329 62.028103 0.179 62.989532 6.973 62.99353 0.344 62.995274 0.25 63.006054 0.322 63.017487 0.29 63.02142 0.946 63.989323 0.084 63.99292 0.112 63.99741 0.279 64.013878 1.779 64.017929 0.096 64.985298 0.552 75.935326 0.118 78.007317 0.23 78.012924 20.677999 78.018501 0.731 78.021004 0.585 78.023743 0.201 79.020729 54.153999 79.026222 2.252 79.028793 1.773 79.031784 0.497 79.034828 0.258 79.037949 0.133 80.008728 1.54 80.020119 0.523 80.024246 1.481 81.016548 3.216 81.025314 0.276 82.052162 2.055 93.945984 0.231 98.047028 0.48 99.968819 0.106 104.920097 0.251 107.480347 0.48 107.979645 0.143 108.974045 0.2 109.9226 0.15 111.042191 0.515 116.485268 0.87 116.984451 0.223 117.48362 0.111 119.907104 0.217 121.932678 0.098 122.93058 0.927 123.928146 0.147 123.93853 0.189 124.935844 0.234 124.991165 1.767 125.478035 0.101 125.490181 28.066999 125.500557 0.532 125.506836 0.48 125.511566 0.257 125.518112 0.12 125.989449 8.559 126.488335 3.838 127.993271 0.217 128.032867 0.492 128.044998 100.0 128.056168 1.5 128.062103 1.858 128.067093 0.937 128.073532 0.444 128.079956 0.224 131.46402 0.097 132.497955 0.177 134.994522 0.278 136.499252 0.189 136.919922 0.207 136.947159 0.107 136.99826 2.721 137.49762 0.856 137.917755 1.309 137.928406 0.111 137.944443 0.229 137.954376 0.249 137.96463 0.106 137.996613 0.398 138.915314 0.375 138.925766 0.163 138.963058 0.137 138.975159 1.7 139.475815 0.209 139.923355 0.255 139.959747 0.198 139.973007 0.29 140.930618 0.112 140.941483 0.178 145.946533 0.147 145.98793 0.214 146.486801 3.854 146.986115 1.789 147.484833 0.891 147.980194 21.101999 147.993011 0.369 148.001617 0.288 148.007431 0.187 148.48056 3.082 148.504929 0.133 148.978226 4.121 149.71347 0.148 150.971985 0.251 151.943253 0.348 152.941116 3.722 152.95195 1.505 152.968018 0.523 153.949051 12.245 153.979416 0.102 154.946732 4.67 154.957962 0.96 154.992706 0.469 155.49202 12.571 155.505463 0.091 155.50798 0.099 155.928238 1.016 155.954468 5.553 155.991364 4.975 156.490326 2.921 156.955154 0.419 159.488342 0.955 159.989029 0.16 160.486542 0.195 164.941315 0.142 167.00029 0.734 167.499573 0.317 167.998367 0.278 168.936279 0.176 168.961807 0.09 168.982346 0.197 169.954178 0.105 170.952011 9.476 170.978836 0.523 171.959778 19.476999 171.974945 0.179 171.986481 0.186 171.994354 0.152 172.958084 3.062 173.956146 1.087 176.975739 0.085 178.970749 0.219 182.934448 2.382 183.941895 0.84 184.939789 0.829 186.087387 14.233 186.103897 0.206 186.947067 0.465 187.945068 0.119 188.962662 1.084 189.969971 0.219 193.968536 0.132 194.975876 0.671 195.974243 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010145891 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145891 SCANS=16167 41.038658 0.427 42.033913 0.134 43.017921 0.537 43.054337 0.044 44.049549 0.11 50.015137 0.061 51.022968 1.307 52.537338 0.125 53.038616 0.593 55.017887 11.24 55.019974 0.037 55.052223 0.046 55.054253 38.806 55.056801 0.196 56.049503 0.137 56.791889 0.128 56.794804 0.13 57.033512 0.134 57.057323 0.926 58.065071 0.515 65.038567 0.413 67.041687 0.036 67.054207 3.521 69.033485 0.153 69.069862 1.854 70.065094 0.289 72.068199 0.053 72.07032 0.057 72.073105 0.054 72.075165 0.057 72.077782 0.214 72.080727 100.0 72.083099 0.865 72.08535 0.989 72.087738 0.785 72.089951 0.504 72.092606 0.203 72.095306 0.114 72.101158 0.039 73.064781 0.244 77.038551 1.275 78.046356 0.118 79.054199 1.359 80.049431 0.199 80.061958 0.456 81.033478 0.052 81.057259 0.145 81.069847 0.366 82.065117 0.214 83.04911 0.866 83.085526 4.561 83.088173 0.05 87.091614 0.513 88.075668 0.165 89.107323 0.114 91.05423 3.619 91.056854 0.064 93.057312 0.059 93.069878 6.865 93.072533 0.107 93.076988 0.075 94.065102 1.058 95.045509 0.036 95.049133 15.051 95.052025 0.242 95.072914 0.257 95.085487 0.184 96.056946 0.143 96.080757 0.152 97.064804 0.547 98.060135 0.057 98.096397 0.049 102.046318 0.067 103.05423 3.022 104.061852 0.143 105.044716 0.161 105.069847 0.145 105.102226 0.164 106.065224 0.042 107.085579 0.136 108.056519 0.134 108.080887 0.072 109.06485 0.119 110.083748 0.039 110.09639 0.07 111.08049 2.237 115.054222 0.033 117.069916 0.238 119.085526 0.151 120.080795 0.168 121.064842 7.376 121.067062 0.131 121.070015 0.055 121.101143 1.082 131.085571 0.158 132.093491 0.103 133.101273 0.093 134.096542 0.053 135.104202 0.037 135.116913 0.073 136.111938 0.038 137.059662 0.062 138.0914 1.847 139.072205 0.041 139.075439 8.252 139.081757 0.055 141.069839 0.031 143.085541 0.086 145.100922 0.079 148.112122 0.527 149.096115 0.253 149.12001 0.114 149.701675 0.037 149.71022 0.071 149.71405 0.13 149.716095 0.174 149.725876 0.063 150.103989 4.87 154.086304 0.063 157.086044 0.274 167.106812 0.813 172.096634 0.109 173.5215 0.111 173.524185 0.12 173.526154 0.072 173.529221 0.105 174.127701 0.045 180.138702 0.042 192.138535 5.879 199.148392 0.094 207.14946 0.143 208.133652 0.191 209.165176 1.059 210.127457 0.054 210.1306 0.07 210.133881 0.137 210.137375 0.319 210.139862 0.405 210.144669 0.541 210.149155 58.966999 210.158432 0.154 210.161087 0.347 210.164215 0.072 210.170746 0.045 210.177704 0.038 210.187744 0.037 225.160004 0.368 226.144165 0.815 227.10788 0.145 227.122665 0.473 227.133682 0.347 227.147125 0.034 227.151627 0.042 227.154892 0.082 227.1586 0.158 227.162704 0.423 227.165375 0.541 227.170288 0.072 227.175827 64.225998 227.189224 0.367 227.192734 0.128 227.196518 0.056 227.201447 0.086 227.218109 0.431 227.228561 0.504 227.244003 0.166 227.258148 0.088 243.170639 6.095 393.275574 1.766 END IONS BEGIN IONS TITLE=CCMSLIB00010145892 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145892 SCANS=16168 43.017853 0.159 53.03849 0.238 55.017757 1.678 55.054142 10.69 55.057182 0.305 56.049393 0.178 56.791889 0.2 56.795452 0.203 57.03344 0.13 57.057198 0.488 58.065033 0.802 67.054062 1.025 69.069717 0.467 70.064949 0.396 72.080597 74.904999 72.085266 1.539 72.087723 1.222 72.089882 0.784 72.092606 0.317 72.095306 0.178 78.04631 0.184 79.0541 1.471 80.06192 0.711 81.069733 0.492 83.049034 0.245 83.085358 1.79 87.091484 0.219 91.0541 0.788 93.069771 4.05 93.076988 0.117 94.064919 0.194 95.049019 4.601 95.085419 0.205 103.0541 1.079 104.061852 0.222 105.06974 0.225 107.085579 0.211 108.056519 0.208 109.064857 0.186 111.080421 1.191 117.069916 0.371 119.085526 0.235 121.064774 3.742 121.101143 1.685 131.085495 0.246 132.093491 0.161 133.101181 0.145 135.116913 0.113 138.0914 1.572 139.075378 4.992 143.085541 0.134 145.100922 0.124 148.112 0.333 149.096161 0.394 149.714203 0.185 150.104004 7.583 157.086044 0.389 167.106842 1.266 172.096191 0.133 173.519501 0.13 173.521317 0.172 173.52475 0.178 173.529221 0.163 192.138672 6.428 199.148392 0.147 208.133957 0.297 209.165375 0.311 210.149307 21.830999 226.144363 1.059 227.10788 0.225 227.122665 0.737 227.133682 0.54 227.175873 100.0 227.201767 0.135 227.218033 0.671 227.228561 0.785 227.244003 0.258 227.258148 0.136 243.170898 5.665 393.275574 2.75 END IONS BEGIN IONS TITLE=CCMSLIB00010145893 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145893 SCANS=16169 43.017853 0.212 53.03849 0.318 55.017757 2.24 55.054142 14.272 55.057182 0.407 56.049393 0.238 57.03344 0.173 57.057198 0.651 58.065033 1.071 67.054062 1.368 69.069717 0.623 70.064949 0.528 72.080589 100.0 72.085266 2.055 72.087723 1.631 72.089882 1.047 72.092606 0.423 72.095306 0.238 78.04631 0.246 79.0541 1.964 80.06192 0.949 81.069733 0.657 83.049034 0.327 83.085358 2.39 87.091484 0.292 91.0541 1.052 93.069771 5.407 93.076988 0.156 94.064919 0.259 95.049019 6.143 95.085419 0.274 103.0541 1.441 104.061852 0.296 105.06974 0.301 107.085579 0.282 108.056519 0.278 109.064857 0.248 111.080421 1.591 117.069916 0.495 119.085526 0.314 121.064774 4.996 121.101166 2.25 131.085495 0.329 132.093491 0.215 133.101181 0.194 135.116913 0.151 138.0914 2.098 139.075378 6.665 143.085541 0.178 145.100922 0.165 148.112 0.444 149.096039 0.229 150.104019 10.124 157.086044 0.519 173.520599 0.225 192.138702 8.581 199.148392 0.196 209.165756 0.205 210.149445 16.129999 227.176315 2.336 END IONS BEGIN IONS TITLE=CCMSLIB00010145894 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145894 SCANS=16170 56.791996 0.2 56.795551 0.203 72.080757 2.712 121.101089 0.191 149.096207 0.218 150.103821 0.202 167.106857 0.745 173.52475 0.178 173.529221 0.163 192.13855 0.57 208.133942 0.17 209.164917 0.205 210.14917 13.485 226.144119 0.684 227.107849 0.225 227.122467 0.69 227.133331 0.374 227.175766 100.0 227.217865 0.671 227.228439 0.785 227.243896 0.258 227.258148 0.136 243.170792 5.63 393.275269 2.75 END IONS BEGIN IONS TITLE=CCMSLIB00010145895 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145895 SCANS=16171 55.054306 0.131 56.791771 0.185 56.795345 0.191 72.080597 6.688 72.087692 0.132 121.101059 0.38 139.075165 0.144 149.096176 0.406 149.714203 0.19 150.103928 0.574 167.106842 1.304 172.096191 0.137 173.519501 0.134 173.522003 0.177 192.13855 1.254 208.133972 0.305 209.165482 0.321 210.149307 22.469 226.144531 1.09 227.10791 0.232 227.122849 0.759 227.133926 0.556 227.17598 100.0 227.201767 0.139 227.218262 0.481 227.228699 0.672 227.244125 0.253 243.171021 5.831 393.276489 0.928 END IONS BEGIN IONS TITLE=CCMSLIB00010145896 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145896 SCANS=16172 43.017853 0.212 53.03849 0.318 55.017757 2.24 55.054142 14.272 55.057182 0.407 55.058922 0.244 56.049393 0.238 57.03344 0.173 57.057198 0.651 58.065033 1.071 67.054062 1.368 69.069717 0.623 70.064949 0.528 72.080589 100.0 72.085266 2.055 72.087723 1.631 72.089882 1.047 72.092606 0.423 72.095306 0.238 78.04631 0.246 79.0541 1.964 80.06192 0.949 81.069733 0.657 83.049034 0.327 83.085358 2.39 87.091484 0.292 91.0541 1.052 93.069771 5.407 93.076988 0.156 94.064919 0.259 95.049019 6.143 95.085419 0.274 103.0541 1.441 104.061852 0.296 105.06974 0.301 107.085579 0.282 108.056519 0.278 109.064857 0.248 111.080421 1.591 117.069916 0.495 119.085526 0.314 121.064781 4.996 121.101166 2.25 131.085495 0.329 132.093491 0.215 133.101181 0.194 135.116913 0.151 138.0914 2.098 139.075378 6.665 143.085541 0.178 145.100922 0.165 148.112 0.444 149.096039 0.229 150.104019 10.124 157.086044 0.519 192.138702 8.581 199.148392 0.196 209.165756 0.205 210.149445 16.129999 227.176315 2.336 END IONS BEGIN IONS TITLE=CCMSLIB00010145897 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145897 SCANS=16173 56.791996 0.2 56.795551 0.203 72.080757 2.712 121.101089 0.191 149.096207 0.218 150.103821 0.202 167.106857 0.745 173.529221 0.163 192.13855 0.57 208.133942 0.17 209.164917 0.205 210.149185 13.485 226.144119 0.684 227.107849 0.225 227.122467 0.69 227.133331 0.374 227.175766 100.0 227.217865 0.671 227.228439 0.785 227.243896 0.258 227.258148 0.136 243.170792 5.63 393.275269 2.75 END IONS BEGIN IONS TITLE=CCMSLIB00010145898 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Arterolane [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145898 SCANS=16174 55.054306 0.131 56.791771 0.185 56.795345 0.191 72.080605 6.688 72.087692 0.132 121.101059 0.38 139.075165 0.144 149.096176 0.406 149.714874 0.19 150.103928 0.574 167.106842 1.304 172.096191 0.137 173.519501 0.134 192.13855 1.254 208.133972 0.305 209.165482 0.321 210.149323 22.469 226.144531 1.09 227.10791 0.232 227.122849 0.759 227.133926 0.556 227.17598 100.0 227.218262 0.481 227.228699 0.672 227.244125 0.253 243.171036 5.831 393.276489 0.928 END IONS BEGIN IONS TITLE=CCMSLIB00010145899 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145899 SCANS=16175 41.038643 1.129 43.017914 11.77 43.029125 1.862 50.796295 0.805 53.038635 0.419 54.03384 7.456 55.05426 16.33 56.049477 0.402 57.033512 2.037 57.069897 18.162001 65.038582 1.549 66.033806 0.417 67.028992 0.463 67.041634 0.699 67.054207 33.532001 68.013069 0.442 81.044685 27.319 83.04911 18.434999 83.060349 0.568 85.058784 0.636 85.064758 37.987 85.066925 0.75 94.039955 3.854 95.023972 9.555 105.04464 0.694 108.046982 0.686 108.055595 52.722 108.058304 0.953 109.044823 5.413 110.07122 1.019 113.034515 8.771 117.057297 3.877 119.060425 0.379 120.03698 0.738 120.055626 1.129 125.015282 3.646 130.039917 0.318 131.005905 0.382 132.055588 0.985 133.076004 0.801 135.066574 1.382 136.05574 4.574 137.039719 0.793 137.063568 8.095 145.021317 0.798 147.066483 0.572 147.079056 0.412 149.082092 0.389 149.704025 0.536 149.711456 0.826 149.713379 1.394 149.715714 2.887 149.718323 0.962 149.720535 0.412 149.725586 0.615 149.738937 0.324 151.061539 0.411 152.026215 0.363 153.010254 0.954 153.077072 0.533 155.005859 2.645 159.066528 0.584 160.087006 1.23 162.102554 1.312 163.061691 0.358 172.032516 14.978 172.087051 0.789 173.01651 1.61 173.5186 0.847 173.521713 1.491 173.52417 2.073 173.526642 0.528 173.531067 0.823 174.077606 1.778 175.06134 0.311 176.093262 2.887 199.097946 0.372 201.08847 27.822001 202.07251 9.19 204.088303 2.237 214.072571 3.094 217.108353 0.535 220.083206 1.734 227.104141 0.403 255.135544 1.642 258.134857 0.435 285.14624 6.781 286.130646 3.597 303.157013 2.455 304.140656 100.0 304.161011 0.576 456.170624 4.485 457.082031 0.68 457.154785 30.561001 474.181519 7.846 END IONS BEGIN IONS TITLE=CCMSLIB00010145900 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145900 SCANS=16176 43.017975 4.639 50.796295 0.805 55.054291 6.911 57.033554 0.868 57.069927 8.426 65.038704 0.574 67.054245 18.318001 81.044762 3.25 83.049149 18.434999 85.058784 0.636 85.064804 30.393999 94.040169 0.889 95.024033 9.555 108.046982 0.686 108.055687 41.786999 109.044868 3.282 110.071228 1.019 113.034576 5.972 117.057343 1.558 125.01545 2.582 135.066711 1.382 136.055786 2.518 137.063721 3.779 145.020615 0.535 153.010544 0.681 155.006088 1.628 160.087234 1.23 162.102234 0.542 172.032623 11.277 172.087219 0.789 173.016312 0.731 173.5186 0.847 173.524734 1.274 173.531067 0.823 174.07785 1.778 176.093521 2.887 201.088684 12.636 202.072739 9.19 204.088776 2.237 214.0728 3.094 220.083633 0.799 255.136047 0.814 285.146149 6.227 286.130707 3.597 303.157074 2.455 304.140747 100.0 456.170624 4.485 457.082031 0.68 457.154907 30.561001 474.181519 7.846 END IONS BEGIN IONS TITLE=CCMSLIB00010145901 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145901 SCANS=16177 43.017975 10.246 55.054291 15.264 57.033554 1.917 57.069927 18.608999 65.038704 1.267 67.054245 40.458 81.044762 7.177 83.049149 40.715 85.058784 1.405 85.064812 67.128998 94.040169 1.964 95.024033 21.104 108.046982 1.514 108.055687 92.290001 109.044868 7.248 110.071228 2.25 113.034576 13.189 117.057343 3.44 125.01545 5.702 135.066711 3.052 136.055786 5.562 137.063721 8.347 145.020615 1.181 153.010544 1.505 155.006088 3.597 160.087234 2.716 162.102234 1.197 172.032684 24.907 172.087219 1.743 173.016312 1.614 173.524734 2.814 174.07785 3.926 176.093521 6.376 201.08876 27.907 202.072739 20.296 204.088776 4.942 214.0728 6.834 220.083633 1.765 255.136047 1.798 285.14624 1.348 304.141083 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145902 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145902 SCANS=16178 85.06456 1.002 172.031586 0.763 173.5186 0.847 201.088272 2.537 285.146149 6.227 286.130707 3.597 303.157349 2.167 304.140625 100.0 456.170654 4.174 457.082031 0.68 457.154938 14.466 END IONS BEGIN IONS TITLE=CCMSLIB00010145903 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145903 SCANS=16179 50.796295 2.633 173.531067 2.693 303.15686 8.033 304.140594 84.266998 456.170593 14.674 457.154907 100.0 474.181519 25.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010145904 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145904 SCANS=16180 43.017975 10.246 55.054317 15.264 57.033554 1.917 57.069969 18.608999 65.038704 1.267 67.054283 40.458 81.044762 7.177 83.049179 40.715 85.058784 1.405 85.064857 67.128998 94.040169 1.964 95.024055 21.104 108.046982 1.514 108.055725 92.290001 109.044914 7.248 110.071228 2.25 113.034622 13.189 117.057343 3.44 125.01545 5.702 135.066711 3.052 136.055786 5.562 137.063705 8.347 145.020615 1.181 153.010544 1.505 155.006088 3.597 160.087234 2.716 162.102234 1.197 172.032669 24.907 172.087219 1.743 173.016312 1.614 173.524734 2.814 174.07785 3.926 176.093536 6.376 201.08873 27.907 202.072739 20.296 204.088776 4.942 214.0728 6.834 220.083633 1.765 255.136047 1.798 285.14624 1.348 304.140991 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145905 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145905 SCANS=16181 85.06456 1.002 172.031586 0.763 201.088272 2.537 285.146118 6.227 286.130707 3.597 303.157349 2.167 304.140625 100.0 456.170471 4.174 457.082031 0.68 457.154846 14.466 END IONS BEGIN IONS TITLE=CCMSLIB00010145906 PEPMASS=474.182 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=MCE-DRUG NAME=ERK-IN-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 INCHI=InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1 INCHIAUX=PWHIUQBBGPGFFV-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145906 SCANS=16182 50.796295 2.633 173.531067 2.693 303.15686 8.033 304.140564 84.266998 456.170593 14.674 457.154755 100.0 474.181519 25.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010145907 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145907 SCANS=16183 40.519436 0.262 41.038605 0.747 42.033878 0.887 43.01791 1.712 43.029163 0.335 44.04953 4.203 45.033546 1.495 45.044769 0.802 46.968174 1.528 54.021294 0.456 54.033852 1.04 55.029102 0.754 56.049458 0.581 57.069817 60.145 57.072906 1.214 64.01815 0.418 64.978683 13.521 65.01342 0.268 66.033775 0.351 67.029053 3.124 69.044685 2.911 71.060333 0.256 73.028381 0.793 81.032112 0.422 81.044693 1.958 82.028702 0.376 82.03994 0.751 82.989212 0.817 90.994324 12.064 91.029053 1.822 92.024284 3.776 93.044701 1.039 94.039955 2.257 94.989235 4.694 108.043037 2.747 108.055595 4.588 109.039726 0.37 109.050842 0.641 111.055275 1.882 112.050484 0.332 112.999802 7.271 118.039932 3.615 119.035202 2.648 120.055626 1.415 121.050842 0.474 134.058807 0.372 135.05397 19.767 135.066513 23.084 136.050583 1.89 136.061752 28.134001 136.06395 0.236 137.045776 1.393 139.015472 4.594 145.050873 8.27 147.05397 0.312 147.066544 0.392 148.061768 1.737 149.069672 0.507 149.713043 0.231 149.715866 2.025 149.71814 0.464 155.011734 0.261 162.069412 0.418 162.077438 100.0 162.081589 0.289 162.085373 0.566 163.061508 1.767 163.085297 3.259 173.517792 0.716 173.521362 0.873 173.524139 1.036 173.526718 0.976 174.077637 1.352 175.085312 0.423 176.092987 0.628 178.072479 0.625 180.08815 0.529 182.022751 0.37 192.088089 41.641998 208.038406 0.706 208.083344 0.804 212.033493 0.45 220.119492 0.337 226.049194 23.709999 238.04921 4.248 239.033218 0.294 256.04364 0.378 256.046936 0.302 256.053497 1.034 256.059601 56.868 256.075317 0.306 257.043518 0.244 274.063873 1.108 274.070404 67.349998 274.08783 0.354 284.054596 0.465 286.07074 1.642 310.106506 0.319 340.116791 2.879 358.127411 14.913 370.12674 0.912 442.113342 0.469 442.185272 17.131001 472.19516 3.568 502.20639 1.103 END IONS BEGIN IONS TITLE=CCMSLIB00010145908 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145908 SCANS=16184 41.038528 1.11 57.069736 100.0 57.072906 2.018 90.994225 1.375 136.061691 2.972 162.077484 37.507 173.517792 1.19 173.521149 1.452 173.527374 1.622 176.092834 1.045 192.088196 69.236 208.083786 1.097 226.049377 39.422001 238.049347 7.062 256.059723 48.134998 274.070557 59.393002 286.07074 2.73 340.116577 4.546 358.127441 24.796 370.12674 1.517 442.113342 0.781 442.185272 28.482 472.19516 5.932 502.20639 1.833 END IONS BEGIN IONS TITLE=CCMSLIB00010145909 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145909 SCANS=16185 41.038528 1.11 57.069721 100.0 57.072906 2.018 90.994225 1.375 136.061691 2.972 162.077484 37.507 173.521484 1.441 173.527527 1.404 176.092834 1.045 192.088196 69.236 208.083786 1.097 226.049393 39.422001 238.049347 7.062 256.060028 44.651001 274.070984 22.812 END IONS BEGIN IONS TITLE=CCMSLIB00010145910 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145910 SCANS=16186 57.069786 91.622002 173.527237 2.731 192.088654 1.857 226.049316 1.484 256.05954 81.043999 274.070465 100.0 286.07074 4.597 340.116486 7.654 358.127563 41.748001 370.125397 1.533 442.185272 16.754999 END IONS BEGIN IONS TITLE=CCMSLIB00010145911 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145911 SCANS=16187 57.069588 27.275999 173.517792 4.178 173.520828 5.098 256.059204 32.155998 274.070068 33.915001 340.11673 10.426 358.127106 31.601 370.127563 5.326 442.113342 2.74 442.185272 100.0 472.19516 20.829 502.20639 6.436 END IONS BEGIN IONS TITLE=CCMSLIB00010145912 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145912 SCANS=16188 41.038528 1.11 57.06974 100.0 57.072906 2.018 57.074837 1.765 90.994225 1.375 136.061691 2.972 162.077515 37.507 173.521484 1.441 176.092834 1.045 192.088211 69.236 208.083786 1.097 226.049377 39.422001 238.049423 7.062 256.060059 44.651001 274.071014 22.812 END IONS BEGIN IONS TITLE=CCMSLIB00010145913 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145913 SCANS=16189 57.069832 91.622002 173.526428 2.731 192.088654 1.857 226.049316 1.484 256.05957 81.043999 274.070496 100.0 286.07074 4.597 340.116699 7.654 358.127533 41.748001 370.125397 1.533 442.185089 16.754999 END IONS BEGIN IONS TITLE=CCMSLIB00010145914 PEPMASS=502.206 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=MCE-DRUG NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145914 SCANS=16190 57.06955 27.275999 173.517792 4.178 256.059052 32.155998 274.069977 33.915001 340.11673 10.426 358.126984 31.601 370.127563 5.326 442.113342 2.74 442.184906 100.0 472.195007 20.829 502.20639 6.436 END IONS BEGIN IONS TITLE=CCMSLIB00010145915 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lefamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=KPVIXBKIJXZQJX-FCEONZPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145915 SCANS=16191 41.038647 0.596 42.03389 0.732 43.017899 0.233 44.0495 0.199 44.979393 0.761 46.995037 11.286 47.018654 0.217 51.022957 1.418 53.038609 1.294 54.033855 0.672 55.017872 0.368 55.054218 1.892 56.049492 4.369 57.069832 0.37 61.010658 0.262 65.038551 1.336 67.041618 0.754 67.054153 1.571 68.049446 5.529 69.069778 1.59 70.065079 0.275 70.99498 0.177 71.049088 0.606 73.010658 0.145 74.989853 2.265 77.005516 0.582 77.038536 7.762 78.04657 0.128 79.050598 0.126 79.054161 77.466003 79.056305 1.199 79.058838 0.298 80.049423 3.445 81.057259 11.713 81.060081 0.165 81.069733 5.958 82.065109 0.236 83.048904 0.407 83.085403 0.598 85.010651 0.452 91.054192 2.745 93.000427 10.037 93.069778 2.725 94.065102 1.813 95.049103 10.085 95.072937 0.179 95.085388 3.74 96.080711 49.755001 96.083801 0.566 97.010605 0.858 97.06472 0.66 97.100937 0.38 98.096458 0.159 99.026245 1.131 99.0439 0.788 100.021584 0.155 101.005531 0.179 105.000397 0.129 105.044693 1.504 105.069794 3.041 107.085411 3.491 109.064629 0.894 109.101021 1.933 111.026245 0.37 111.080307 0.467 112.034134 0.205 113.041901 0.392 117.069786 0.717 119.085442 4.446 121.064728 0.563 121.101021 3.222 123.080246 0.822 123.116646 0.632 125.041878 1.375 125.095757 0.352 127.02121 0.352 128.052887 0.233 129.069885 0.284 131.085464 1.447 133.101028 4.015 135.080414 0.768 135.116791 0.976 137.096069 0.302 142.06842 0.162 142.077713 0.217 143.08548 0.926 145.031738 1.078 145.101044 2.786 146.026932 0.125 147.080475 0.688 147.11673 2.382 149.096069 2.521 149.132339 0.799 149.713928 0.573 149.716324 0.687 153.036728 0.236 155.085373 0.558 156.093338 0.208 157.101059 1.178 159.080566 0.124 159.116669 2.397 161.096146 1.366 161.132355 1.422 163.11174 5.097 163.14801 0.46 165.12764 0.333 169.101318 0.887 171.047577 2.16 171.116928 1.182 173.09642 0.33 173.132629 1.622 173.521179 0.266 173.524185 0.542 173.526169 0.234 175.111969 1.322 175.148224 0.861 177.127533 2.159 183.116776 0.622 185.132553 0.925 187.148209 0.767 188.061127 0.27 188.064117 0.746 188.074051 100.0 188.082001 0.399 188.084061 0.601 189.058258 0.225 189.127518 1.143 191.142899 0.313 197.132675 0.627 199.148087 0.43 201.164124 0.496 203.143463 0.55 206.03952 0.439 206.084747 68.559998 206.119888 0.257 206.1306 0.514 211.148407 0.588 213.16481 0.269 215.143204 0.266 215.180313 0.379 217.159134 0.314 221.154053 0.781 225.163895 0.125 227.179749 1.256 229.158646 0.35 229.195618 0.836 233.154312 0.398 233.19136 0.311 235.169937 0.442 241.195862 0.328 245.161545 0.237 245.190308 5.261 257.226654 1.381 267.211182 2.364 275.238068 0.336 285.221802 5.222 303.232361 3.953 490.298157 0.268 508.307281 0.718 END IONS BEGIN IONS TITLE=CCMSLIB00010145916 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lefamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=KPVIXBKIJXZQJX-FCEONZPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145916 SCANS=16192 44.97934 0.451 46.994961 3.061 55.054153 2.76 56.049423 0.38 57.069782 0.54 67.054054 2.194 68.049324 0.447 69.069687 2.319 71.049034 0.579 74.9897 0.671 79.054024 19.917 79.059097 0.435 81.057182 0.455 81.069672 8.69 83.048904 0.594 83.08532 0.872 91.054161 1.416 93.000259 3.33 93.069687 3.975 95.049026 1.633 95.085342 5.456 96.080582 19.226999 97.064659 0.962 97.100937 0.554 99.0439 1.15 105.069695 4.436 107.08532 5.092 109.064529 1.305 109.100975 2.819 111.080307 0.681 117.069725 1.046 119.085388 6.485 121.064629 0.822 121.100922 4.699 123.080193 1.199 123.116623 0.922 125.095757 0.513 129.069977 0.414 131.085403 2.111 133.100967 5.856 135.080368 1.121 135.116806 1.424 137.096039 0.441 143.085388 1.35 145.031586 0.478 145.100998 4.063 147.08046 1.004 147.116699 3.474 149.096008 3.677 149.132278 1.166 155.085342 0.815 157.101013 1.718 159.116623 3.497 161.09613 1.389 161.132324 2.074 163.111679 7.435 163.147964 0.672 165.12767 0.485 169.101318 1.294 171.047745 0.894 171.116867 1.725 173.09642 0.481 173.132645 2.365 173.524979 0.755 175.112 1.928 175.148224 1.256 177.127533 2.261 183.116714 0.907 185.132553 1.349 187.148178 1.119 188.074142 36.508999 189.127518 0.929 191.142883 0.457 197.13269 0.914 199.148117 0.628 201.164124 0.724 203.1436 0.802 206.03952 0.641 206.084747 100.0 206.119888 0.375 206.1306 0.75 211.148468 0.857 213.165085 0.392 215.143204 0.388 215.180313 0.553 217.159134 0.457 221.154175 1.139 227.17984 1.833 229.158615 0.511 229.195618 1.22 233.154541 0.581 233.19136 0.453 235.169937 0.644 241.195862 0.479 245.161545 0.345 245.190369 7.674 257.226776 2.014 267.211334 3.448 275.238068 0.491 285.222107 7.617 303.232422 5.766 490.298157 0.39 508.307281 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010145917 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lefamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=KPVIXBKIJXZQJX-FCEONZPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145917 SCANS=16193 44.97934 2.264 46.994961 15.368 55.054153 13.856 56.049423 1.907 57.069782 2.712 67.054054 11.018 68.049324 2.243 69.069687 11.642 71.049034 2.91 74.9897 3.368 79.054024 100.0 79.059097 2.183 81.057182 2.286 81.069672 43.633999 83.048904 2.981 83.08532 4.378 91.054161 7.111 93.000259 16.719 93.069687 19.959 95.049026 8.199 95.085304 27.392 96.080574 96.537003 97.064659 4.832 97.101051 2.78 99.043854 5.772 105.069695 22.274 107.08532 25.565001 109.064529 6.55 109.10096 14.153 111.080307 3.417 117.069725 5.253 119.085373 32.563 121.064629 4.127 121.100945 23.594999 123.080193 6.021 123.116745 4.627 125.095757 2.576 129.069977 2.079 131.085403 10.598 133.100952 29.402 135.080368 5.627 135.116806 7.148 137.096039 2.214 143.085388 6.779 145.031586 2.399 145.101013 20.4 147.08046 5.042 147.116669 17.441999 149.095963 18.464001 149.132324 5.853 155.085342 4.09 157.101013 8.626 159.116684 17.556999 161.096085 6.977 161.132324 10.414 163.111572 37.327999 163.147812 3.372 165.12767 2.437 169.101318 6.499 171.047745 4.49 171.116913 8.659 173.09642 2.416 173.132584 11.875 175.111816 9.68 175.14801 6.305 177.127365 11.351 183.116714 4.555 185.132477 6.771 187.147919 5.62 188.073944 56.881001 189.127167 4.665 191.142212 1.924 197.132401 4.589 199.147858 3.152 201.163925 3.636 203.143478 3.579 211.148392 4.303 213.165085 1.971 227.17926 3.152 END IONS BEGIN IONS TITLE=CCMSLIB00010145918 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lefamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=KPVIXBKIJXZQJX-FCEONZPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145918 SCANS=16194 95.085442 0.831 96.080711 0.421 109.101196 0.55 163.112045 1.245 173.132782 0.366 173.524063 0.755 175.112274 0.511 177.127686 0.668 188.074142 20.809 203.143646 0.49 206.039474 0.641 206.084671 100.0 206.119888 0.375 206.1306 0.75 215.143051 0.388 215.180511 0.394 221.153854 0.795 227.179672 1.128 229.158325 0.397 229.195648 0.759 233.154404 0.429 245.190216 7.187 257.22644 1.449 267.210968 2.259 285.221802 7.336 303.232025 5.766 490.298157 0.39 508.307281 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010145919 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lefamulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O INCHI=InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=KPVIXBKIJXZQJX-FCEONZPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145919 SCANS=16195 79.054123 0.583 81.069633 1.185 95.085457 1.437 96.080597 1.338 97.100807 0.609 99.043991 0.713 107.085281 0.613 109.100876 0.945 119.085655 0.454 121.100754 0.893 123.116394 0.641 133.101059 0.974 145.100891 0.661 147.116837 1.246 149.096207 0.883 149.132172 0.754 159.116287 0.778 161.096329 0.45 161.132324 0.8 163.111786 4.024 163.148163 0.715 171.116699 0.616 173.132767 0.896 173.52597 0.914 175.112213 1.4 175.14859 0.941 177.127701 2.135 185.132843 0.458 187.148514 1.084 188.074219 47.331001 189.12822 0.61 191.143448 0.593 197.133362 0.508 199.148499 0.557 201.164383 0.727 203.143692 1.04 206.039581 0.665 206.084839 100.0 211.14856 1.014 215.143372 0.497 215.180161 0.717 217.159134 0.593 221.154404 1.477 227.18013 2.376 229.158844 0.662 229.195602 1.581 233.154648 0.753 233.19136 0.588 235.169937 0.835 241.195862 0.621 245.161545 0.447 245.190521 9.948 257.22702 2.611 267.211578 4.469 275.238068 0.636 285.222412 9.874 303.232941 5.946 END IONS BEGIN IONS TITLE=CCMSLIB00010145920 PEPMASS=847.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifabutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)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(O)c3C INCHI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 INCHIAUX=ATEBXHFBFRCZMA-NYGPAKPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145920 SCANS=16196 41.038639 7.223 43.017906 23.031 51.022953 2.442 53.038639 3.29 55.054218 15.648 56.049461 36.216 57.069874 42.18 63.022865 4.106 65.03849 18.789 67.054115 42.219002 69.03334 4.936 69.069725 8.427 70.065041 11.176 77.038559 5.059 78.046356 4.671 79.054123 22.513 81.069672 16.903 89.038544 4.899 91.054092 35.547001 93.069672 21.922001 95.048935 35.838001 95.085396 100.0 97.064575 10.443 102.046379 5.313 105.069756 35.964001 107.049133 7.068 107.085373 44.98 108.056908 7.901 109.064644 33.727001 109.101028 10.196 111.08036 8.433 112.111938 69.578003 115.054207 21.507999 117.069809 8.157 119.085312 12.582 121.064751 8.243 121.10096 8.74 123.08033 40.730999 125.095703 4.872 126.04631 3.302 128.061966 20.885 130.07756 4.786 131.085434 6.266 133.064758 5.846 133.101212 8.221 135.080399 16.504999 135.116867 5.007 137.095856 7.364 145.101227 11.977 147.080307 3.691 147.116867 8.349 148.088181 5.775 149.713623 2.21 149.715897 7.259 149.720261 4.749 151.075317 64.892998 152.062073 12.626 153.069778 2.875 153.090851 13.075 159.116943 4.637 161.096085 11.539 163.11174 52.797001 165.069855 8.16 173.096024 7.731 173.512772 5.946 173.52063 2.923 173.523422 15.87 173.527603 14.487 173.531601 9.255 175.111755 7.702 179.107025 13.182 191.106903 13.814 322.083954 5.751 323.093658 6.277 324.099548 10.64 END IONS BEGIN IONS TITLE=CCMSLIB00010145921 PEPMASS=847.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifabutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)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(O)c3C INCHI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 INCHIAUX=ATEBXHFBFRCZMA-NYGPAKPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145921 SCANS=16197 55.0541 8.611 56.04932 12.618 57.069733 10.949 65.038246 8.547 67.054031 42.219002 69.033287 4.936 69.069725 8.427 70.064957 8.382 79.05407 22.513 81.069649 16.903 91.054024 35.547001 93.069618 21.922001 95.048866 35.838001 95.085312 100.0 97.064575 10.443 105.069717 35.964001 107.085297 44.98 109.064575 33.727001 109.101028 10.196 111.080299 8.433 112.111885 69.578003 117.069809 8.157 119.085312 12.582 121.064751 8.243 121.100937 8.74 123.080238 40.730999 125.095703 4.872 130.077499 4.786 131.085434 6.266 133.101212 8.221 135.080383 16.504999 135.116943 5.007 137.095856 7.364 145.101257 11.977 147.116867 8.349 149.720261 4.749 151.075302 64.892998 153.090851 13.075 159.116943 4.637 161.096085 11.539 163.111771 31.396 173.096024 7.731 173.512772 5.946 173.522919 15.87 173.527603 14.487 173.531601 9.255 175.111755 7.702 179.107025 13.182 191.106903 13.814 322.083954 5.751 323.093658 6.277 324.099548 10.64 END IONS BEGIN IONS TITLE=CCMSLIB00010145922 PEPMASS=847.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifabutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)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(O)c3C INCHI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 INCHIAUX=ATEBXHFBFRCZMA-NYGPAKPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145922 SCANS=16198 55.0541 8.611 56.04932 12.618 57.069733 10.949 65.038246 8.547 67.054031 42.219002 69.033287 4.936 69.069725 8.427 70.064957 8.382 79.05407 22.513 81.069649 16.903 91.054024 35.547001 93.069649 21.922001 95.048912 35.838001 95.085312 100.0 97.064575 10.443 105.069717 35.964001 107.085312 44.98 109.064568 33.727001 109.101028 10.196 111.08049 6.344 112.111908 41.944 117.069809 8.157 119.085312 12.582 121.064865 8.243 121.100998 8.74 123.080276 40.730999 125.095749 4.872 130.077499 4.786 131.085434 6.266 133.101196 8.221 135.080353 16.504999 135.116882 4.82 145.101166 11.977 147.116821 7.625 151.075104 12.329 161.096115 7.716 163.11171 18.358 173.512772 5.946 173.531601 9.255 322.084259 5.751 323.093658 6.277 324.099548 10.64 END IONS BEGIN IONS TITLE=CCMSLIB00010145923 PEPMASS=847.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifabutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)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(O)c3C INCHI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 INCHIAUX=ATEBXHFBFRCZMA-NYGPAKPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145923 SCANS=16199 93.06955 11.89 95.048706 14.359 95.085297 34.276001 107.085266 35.748001 109.06459 23.714001 109.101021 9.195 111.080154 12.12 112.111862 100.0 119.085304 9.396 121.064598 9.458 121.100868 10.229 123.080193 49.740002 125.095657 6.714 133.101227 6.792 135.080414 19.240999 135.117004 7.197 137.095856 10.583 145.101456 8.308 147.116898 11.999 151.075348 93.265999 153.090851 18.792 159.116943 6.665 161.096054 16.584 163.111816 45.124001 173.096024 11.112 173.522919 22.809 175.111755 11.069 179.107025 18.945999 191.106903 19.854 322.083588 7.003 END IONS BEGIN IONS TITLE=CCMSLIB00010145924 PEPMASS=847.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifabutin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)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(O)c3C INCHI=InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 INCHIAUX=ATEBXHFBFRCZMA-NYGPAKPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145924 SCANS=16200 112.111946 56.389999 149.720261 32.785 173.527603 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145925 PEPMASS=877.459 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=MCE-DRUG NAME=RIFAPENTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)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(O)c2c(O)c3C INCHI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 INCHIAUX=WDZCUPBHRAEYDL-GZAUEHORSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145925 SCANS=16201 43.017937 4.603 65.038559 9.316 67.054115 30.809 79.054123 20.458 81.069939 10.339 83.060501 8.713 91.054024 36.049999 93.069702 17.754999 95.048943 35.431 95.085403 54.150002 98.096069 14.162 103.053871 10.554 105.069748 35.916 107.085243 32.638 109.064667 21.761999 109.100891 10.213 110.096214 14.347 117.070099 8.852 119.085365 12.109 123.08033 25.896999 125.096001 11.028 133.101135 11.761 135.07988 9.332 137.096039 20.6 145.101059 12.925 149.714447 12.654 149.717468 7.096 151.075348 100.0 151.123123 10.419 152.062225 6.11 152.1306 23.016001 153.090897 12.292 153.137878 11.411 155.154282 28.173 159.116898 9.836 161.096085 14.269 163.111877 48.456001 173.095978 15.018 173.516068 20.125 173.520004 28.101 173.529221 24.652 175.111923 13.919 179.106979 47.834999 191.106644 32.806999 193.122009 10.011 209.117691 15.398 297.186371 12.157 END IONS BEGIN IONS TITLE=CCMSLIB00010145926 PEPMASS=877.459 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=MCE-DRUG NAME=RIFAPENTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)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(O)c2c(O)c3C INCHI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 INCHIAUX=WDZCUPBHRAEYDL-GZAUEHORSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145926 SCANS=16202 65.038559 9.316 67.054085 30.809 79.054123 20.458 81.069939 10.339 83.060577 8.713 91.054024 36.049999 93.069702 17.754999 95.048943 35.431 95.085365 54.150002 98.096069 14.162 103.053871 10.554 105.069748 35.916 107.085243 32.638 109.064667 21.761999 109.100891 10.213 110.096214 14.347 117.070099 8.852 119.085365 12.109 123.080299 25.896999 125.096001 11.028 133.101135 11.761 135.07988 9.332 137.096039 20.6 145.101059 12.925 151.075348 100.0 151.123123 10.419 152.1306 23.016001 153.090897 12.292 153.137878 11.411 155.154282 28.173 159.116898 9.836 161.096085 14.269 163.111877 48.456001 173.095978 15.018 173.516068 20.125 173.520004 28.101 173.529221 24.652 175.111923 13.919 179.106979 47.834999 191.106644 32.806999 193.122009 10.011 209.117691 15.398 297.186371 12.157 END IONS BEGIN IONS TITLE=CCMSLIB00010145927 PEPMASS=877.459 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=MCE-DRUG NAME=RIFAPENTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)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(O)c2c(O)c3C INCHI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 INCHIAUX=WDZCUPBHRAEYDL-GZAUEHORSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145927 SCANS=16203 65.038559 17.202999 67.054085 56.896999 79.054123 37.780998 81.069939 19.093 83.060577 16.09 91.054024 66.574997 93.06971 32.789001 95.048958 65.431999 95.085388 100.0 98.096069 26.153 103.053871 19.490999 105.069748 66.328003 107.085358 60.273998 109.06469 40.188 110.096214 26.496 117.070099 16.347 119.085365 22.362 123.080322 47.448002 133.101135 21.719 135.07988 17.233999 145.101059 23.870001 152.130646 26.374001 163.111801 36.120998 173.520004 51.895 END IONS BEGIN IONS TITLE=CCMSLIB00010145928 PEPMASS=877.459 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=MCE-DRUG NAME=RIFAPENTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)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(O)c2c(O)c3C INCHI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 INCHIAUX=WDZCUPBHRAEYDL-GZAUEHORSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145928 SCANS=16204 151.075424 87.363998 155.154388 42.230999 163.111984 50.972 173.529221 100.0 179.107162 61.308998 191.106827 42.687 END IONS BEGIN IONS TITLE=CCMSLIB00010145929 PEPMASS=877.459 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=MCE-DRUG NAME=RIFAPENTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)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(O)c2c(O)c3C INCHI=InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 INCHIAUX=WDZCUPBHRAEYDL-GZAUEHORSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145929 SCANS=16205 93.069687 10.079 95.048912 13.969 95.085312 20.040001 107.085098 26.039 109.064636 14.033 109.100891 10.213 123.080284 25.896999 125.096001 11.028 137.096039 20.6 151.075333 100.0 151.123123 10.419 152.130569 23.016001 153.090897 12.292 153.137878 11.411 155.154236 28.173 159.116898 9.836 161.096085 14.269 163.111893 48.456001 173.095978 15.018 173.516068 20.125 175.111923 13.919 179.106918 47.834999 191.106583 32.806999 193.122009 10.011 209.117691 15.398 297.186371 12.157 END IONS BEGIN IONS TITLE=CCMSLIB00010145930 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145930 SCANS=16206 42.033875 33.044998 51.022984 5.078 54.021294 2.329 55.029102 0.845 57.044739 0.772 57.934753 2.128 67.029076 1.298 68.036926 0.684 69.044655 23.857 78.033791 6.124 81.044769 0.811 83.023895 1.811 94.03994 1.746 96.04435 12.792 96.055573 20.413 97.039703 1.138 97.047699 1.213 101.002907 8.669 102.998665 7.958 109.027046 2.946 116.971771 1.62 120.055618 1.384 121.039574 16.201 121.05088 0.673 122.043159 1.467 124.050529 71.792999 142.061157 5.772 149.708572 1.201 149.714569 1.599 149.718109 4.092 149.723236 1.283 149.732132 0.573 181.07222 100.0 181.091171 1.495 END IONS BEGIN IONS TITLE=CCMSLIB00010145931 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145931 SCANS=16207 42.033787 26.193001 57.934753 2.128 69.044548 22.087 78.033615 1.376 83.023788 1.644 94.03994 1.746 96.04422 9.057 96.05545 17.601999 97.03978 1.138 97.047638 1.213 101.002907 8.669 102.998665 7.958 109.026932 1.602 116.971771 1.62 121.03949 12.716 122.043243 1.467 124.050453 47.243999 142.061111 5.772 149.71843 4.092 181.07222 100.0 181.091171 1.495 END IONS BEGIN IONS TITLE=CCMSLIB00010145932 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145932 SCANS=16208 42.033791 100.0 57.934753 8.124 69.044548 84.323997 78.033615 5.255 83.023911 6.277 94.03994 6.666 96.044228 34.577 96.055458 43.449001 97.047638 4.631 109.026932 6.114 121.039482 10.915 124.050514 52.915001 142.06134 6.574 END IONS BEGIN IONS TITLE=CCMSLIB00010145933 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145933 SCANS=16209 101.002907 8.669 102.998665 7.958 116.971771 1.62 121.039459 12.716 122.043243 1.467 124.0504 27.219999 142.060852 1.432 149.71843 4.092 181.07222 100.0 181.091171 1.495 END IONS BEGIN IONS TITLE=CCMSLIB00010145934 PEPMASS=181.072 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=MCE-DRUG NAME=theophylline (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(nc[nH]2)n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145934 SCANS=16210 42.033783 27.177999 69.044548 35.925999 83.023621 2.621 96.044205 11.176 96.05545 37.257999 97.03978 2.41 121.039536 15.995 124.050468 100.0 142.061111 12.218 181.072235 13.959 END IONS BEGIN IONS TITLE=CCMSLIB00010145935 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=MCE-DRUG NAME=mebendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010145935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145935 SCANS=16211 50.015202 0.715 51.022999 27.417 53.038586 2.986 61.010315 0.441 66.019432 0.202 77.038567 40.629002 77.040596 0.683 79.021095 0.379 81.033546 0.207 95.049095 51.68 95.051895 0.619 103.041695 0.216 104.036896 0.715 105.031189 0.403 105.033424 80.883003 105.03701 1.294 105.040024 0.215 105.044762 7.304 118.065292 0.219 130.040054 3.458 131.024094 0.799 131.047882 2.331 139.054276 0.31 149.716309 0.918 149.720352 0.485 154.065369 0.176 158.034897 0.287 159.042831 7.234 160.050659 0.198 166.065323 2.079 167.073227 0.457 173.523575 0.429 173.526169 0.174 175.985245 0.362 176.04567 0.985 181.076294 0.646 186.029953 3.75 186.041275 2.313 208.08725 0.701 235.989182 0.714 236.082123 0.622 246.066818 0.178 264.060364 0.628 264.063873 0.436 264.076904 100.0 264.093689 0.616 264.097961 0.214 296.103455 16.128 END IONS BEGIN IONS TITLE=CCMSLIB00010145936 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=MCE-DRUG NAME=mebendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010145936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145936 SCANS=16212 53.038349 2.282 61.010315 1.214 77.038261 5.836 79.021095 1.043 95.048775 36.616001 105.033134 86.306 105.045082 5.012 149.720352 1.335 159.042542 1.243 173.522858 1.181 175.985245 0.997 186.029678 3.376 235.989182 1.964 264.076935 100.0 296.103455 44.379002 END IONS BEGIN IONS TITLE=CCMSLIB00010145937 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=MCE-DRUG NAME=mebendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010145937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145937 SCANS=16213 53.038349 2.644 61.010315 1.407 77.038261 6.762 79.021194 1.209 95.048775 42.425999 105.033127 100.0 105.045082 5.808 159.042542 1.44 175.985245 1.155 186.029678 3.911 264.077057 34.403999 END IONS BEGIN IONS TITLE=CCMSLIB00010145938 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=MCE-DRUG NAME=mebendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010145938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145938 SCANS=16214 105.033302 2.339 173.522827 1.039 264.076935 100.0 296.103699 10.316 END IONS BEGIN IONS TITLE=CCMSLIB00010145939 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=MCE-DRUG NAME=mebendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 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=3 SPECTRUMID=CCMSLIB00010145939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145939 SCANS=16215 79.020996 1.942 149.720352 2.698 173.522873 2.387 235.989182 3.969 264.076843 100.0 296.103394 89.703003 END IONS BEGIN IONS TITLE=CCMSLIB00010145940 PEPMASS=321.133 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=MCE-DRUG NAME=mycophenolic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C 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=3 SPECTRUMID=CCMSLIB00010145940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145940 SCANS=16216 41.038681 0.326 43.017971 0.197 50.015171 1.549 51.022995 21.903999 51.76582 0.225 53.002281 0.269 53.038651 2.795 55.017921 0.571 55.054298 0.237 56.964832 2.172 62.015133 0.873 63.022964 2.972 65.038612 19.035999 67.01786 0.937 67.054276 0.595 74.015091 0.629 75.022926 0.873 76.030769 0.289 77.002197 0.35 77.038589 33.106998 77.040619 0.665 78.046341 0.515 79.05423 1.653 80.062096 0.435 81.033569 0.268 81.069794 1.296 83.01281 0.482 84.959663 3.707 89.03862 3.423 90.046509 0.261 91.017952 0.275 91.05088 0.242 91.054253 54.705002 91.05687 0.985 93.033546 0.366 93.069901 0.815 95.049179 36.033001 95.051979 0.641 102.04644 4.188 102.970299 0.561 103.050171 0.298 103.054253 66.291 103.057404 0.809 103.059418 0.262 105.033615 0.326 105.044769 5.096 105.069969 0.469 106.041306 0.917 107.049179 0.758 108.057045 0.405 109.064774 0.329 117.033546 4.958 118.065254 0.251 119.049187 0.316 121.064835 1.057 123.080597 0.22 124.051865 0.354 131.049225 11.956 133.064713 0.242 135.04422 0.31 135.080536 2.703 136.051987 0.773 139.075348 0.893 147.044022 0.544 149.059738 3.684 149.713303 0.212 149.715424 1.062 149.717804 0.29 151.038956 0.232 159.044159 56.799999 159.051895 0.317 161.059677 0.443 162.973587 1.117 163.039062 0.385 164.969711 0.518 165.069931 0.274 169.049805 0.581 173.521255 0.497 173.524002 0.582 173.526443 0.27 175.075424 0.351 177.045792 0.271 177.05484 52.013 177.061951 0.219 177.063965 0.293 177.073212 0.43 179.070496 2.677 180.984497 1.222 182.96344 0.707 182.981125 0.526 192.042084 0.204 195.065338 10.259 200.974014 0.987 207.053802 0.584 207.056534 0.477 207.065445 100.0 207.0746 0.431 207.076981 0.623 207.110779 0.418 223.060822 0.598 242.967407 0.574 259.096802 0.46 260.977966 0.979 275.128448 8.431 285.112976 1.164 303.123627 1.563 321.133972 5.025 END IONS BEGIN IONS TITLE=CCMSLIB00010145941 PEPMASS=321.133 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=MCE-DRUG NAME=mycophenolic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C 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=3 SPECTRUMID=CCMSLIB00010145941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145941 SCANS=16217 55.01791 0.84 56.964851 1.775 79.054207 1.099 81.069794 1.907 84.959625 3.773 91.054199 10.521 95.049248 1.072 102.970299 0.825 103.054222 9.339 121.064949 0.976 131.049255 2.727 135.08046 1.589 149.059738 1.328 149.71434 1.216 159.044174 40.903 161.059494 0.652 162.973557 1.644 164.969711 0.761 173.520554 0.731 177.05481 39.789001 177.073212 0.633 179.07045 1.777 180.984497 1.798 182.96344 1.04 182.981125 0.774 195.065384 4.62 200.974014 1.453 207.06546 100.0 207.110779 0.614 223.060822 0.88 242.967407 0.845 259.096802 0.677 260.977966 1.441 275.128479 12.405 285.112976 1.713 303.123627 2.3 321.133972 7.394 END IONS BEGIN IONS TITLE=CCMSLIB00010145942 PEPMASS=321.133 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=MCE-DRUG NAME=mycophenolic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C 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=3 SPECTRUMID=CCMSLIB00010145942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145942 SCANS=16218 55.01791 2.052 56.964851 4.339 79.054207 2.688 81.069855 4.663 84.959648 9.224 91.054199 25.721001 95.049248 2.621 102.970299 2.017 103.054222 22.833 121.064949 2.387 131.049255 6.668 135.08046 3.885 149.059738 3.248 159.044174 100.0 161.059494 1.594 173.521072 1.787 177.054825 97.277 177.073212 1.547 179.07045 4.345 182.963593 2.058 195.065292 2.99 200.973862 2.272 207.065414 45.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010145943 PEPMASS=321.133 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=MCE-DRUG NAME=mycophenolic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C 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=3 SPECTRUMID=CCMSLIB00010145943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145943 SCANS=16219 81.069695 1.269 84.959457 0.606 159.044296 1.603 162.973557 1.644 164.969711 0.761 177.054565 2.21 180.984451 0.817 182.963318 1.04 195.06546 4.62 200.974106 1.453 207.065491 100.0 207.110779 0.614 223.061539 0.88 242.967407 0.845 259.096802 0.677 275.12854 3.829 285.112946 1.526 END IONS BEGIN IONS TITLE=CCMSLIB00010145944 PEPMASS=321.133 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=MCE-DRUG NAME=mycophenolic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C 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=3 SPECTRUMID=CCMSLIB00010145944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145944 SCANS=16220 81.069809 0.829 149.71434 1.758 173.519882 0.827 180.984512 2.599 182.981125 1.118 195.065308 5.807 207.065414 100.0 223.060028 1.156 260.977966 2.083 275.128448 17.931 285.112976 2.476 303.123627 3.324 321.133972 10.687 END IONS BEGIN IONS TITLE=CCMSLIB00010145945 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145945 SCANS=16221 42.033878 1.416 44.049519 4.128 50.015167 1.089 51.022984 36.055 52.018246 1.394 58.065006 0.255 59.990257 0.175 65.038551 0.261 67.041641 0.649 68.049477 0.109 78.031128 0.131 78.033829 28.813999 78.035873 0.487 80.049538 0.123 91.054115 0.736 94.052536 1.536 95.052628 0.098 95.056778 0.292 95.060326 100.0 95.063126 1.053 95.066605 0.843 95.071198 0.636 95.074272 0.388 96.04438 47.348999 96.047249 0.554 97.010208 0.264 105.033333 0.292 105.044693 1.725 107.060387 0.715 109.010574 0.491 121.034447 0.171 121.039642 51.764999 121.041862 0.12 121.044868 0.421 121.047867 0.349 123.055305 4.165 135.055328 1.065 136.08696 1.718 137.005676 0.538 146.06015 0.216 148.050583 0.58 149.058472 1.31 149.715836 0.333 153.000427 0.914 162.066299 0.78 163.074158 0.218 164.016602 1.015 164.073776 0.148 164.082001 19.033001 168.995529 0.607 173.522568 0.279 173.526398 0.141 173.530167 0.247 194.027496 0.336 210.022491 0.67 332.071564 2.817 332.332825 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010145946 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145946 SCANS=16222 42.03381 1.465 44.049423 2.44 51.022919 0.548 58.065006 0.589 78.033707 2.213 91.054115 1.699 95.060211 100.0 95.06675 1.945 95.071198 1.468 95.074272 0.896 96.04425 22.113001 97.010208 0.608 105.033333 0.675 105.044533 0.669 107.06041 0.987 109.010498 1.133 121.039543 43.339001 121.047867 0.805 123.055229 1.701 135.055466 0.747 136.086945 1.83 137.005936 0.672 146.06015 0.497 149.058701 0.887 153.000427 2.109 162.066315 1.801 163.074158 0.503 164.016586 0.873 164.082047 32.011002 168.995529 1.401 173.530167 0.571 194.027496 0.776 210.022491 1.546 332.071564 6.502 332.332825 1.487 END IONS BEGIN IONS TITLE=CCMSLIB00010145947 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145947 SCANS=16223 42.03381 1.651 44.049442 2.75 51.022919 0.617 58.065006 0.664 78.033707 2.494 91.054115 1.914 95.060249 100.0 95.066666 1.918 95.071335 1.228 95.07428 0.975 96.044258 24.915001 97.010208 0.685 105.033333 0.76 105.044533 0.754 107.060432 0.983 109.010498 1.277 121.039566 46.903999 121.047478 0.883 123.05526 1.916 137.005936 0.757 146.06015 0.56 149.058701 0.999 153.000534 2.376 164.01683 0.983 164.081985 1.371 168.995529 1.578 173.529236 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010145948 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145948 SCANS=16224 44.049385 1.357 95.060188 100.0 95.06678 2.086 95.071091 1.326 95.074211 0.956 96.044121 1.527 107.060379 1.059 121.039513 46.486 121.048004 0.863 123.055183 1.106 135.055466 0.801 136.08696 1.962 153.000137 0.866 162.066284 1.932 163.074677 0.537 164.016296 0.812 164.082031 23.094 173.530853 0.613 194.027634 0.831 210.022491 1.658 332.071594 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010145949 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145949 SCANS=16225 95.060204 100.0 95.066795 1.891 95.071182 1.468 95.074318 0.896 96.044319 0.503 107.060432 0.505 121.039543 39.126999 121.048134 0.701 136.086914 0.815 162.066345 1.31 163.073654 0.503 164.082047 32.011002 194.027344 0.776 210.022507 0.58 332.071564 6.502 332.332825 1.487 END IONS BEGIN IONS TITLE=CCMSLIB00010145950 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145950 SCANS=16226 42.033806 1.651 44.049438 2.75 51.022919 0.617 78.033676 2.494 91.054092 0.872 95.060249 100.0 95.06665 1.918 95.071335 1.228 95.07428 0.975 96.044258 24.915001 97.010208 0.685 105.033333 0.76 105.044533 0.754 107.060432 0.983 109.010498 1.277 121.039566 46.903999 121.047478 0.883 123.055199 1.916 137.005936 0.757 146.06015 0.56 149.058701 0.999 153.000504 2.376 164.01683 0.983 164.081985 1.371 168.995392 1.578 END IONS BEGIN IONS TITLE=CCMSLIB00010145951 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145951 SCANS=16227 44.049316 1.357 95.060165 100.0 95.066811 2.086 95.071091 1.326 95.074211 0.956 96.044121 1.527 107.060379 1.059 121.039505 46.486 121.048004 0.863 123.055183 1.106 135.055466 0.801 136.08696 1.962 153.000137 0.866 162.066422 1.932 163.074677 0.537 164.016296 0.812 164.082016 23.094 173.530853 0.613 194.027634 0.831 210.022552 1.658 332.071594 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010145952 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=MCE-DRUG NAME=piroxicam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=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=3 SPECTRUMID=CCMSLIB00010145952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145952 SCANS=16228 95.060204 100.0 95.066803 1.891 95.071175 1.468 95.074188 0.896 96.044319 0.503 107.060432 0.505 121.039536 39.126999 121.048401 0.701 136.086777 0.815 162.066177 1.31 163.073654 0.503 164.082047 32.011002 194.027344 0.776 210.022507 0.58 332.071533 6.502 332.332825 1.487 END IONS BEGIN IONS TITLE=CCMSLIB00010145953 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=MCE-DRUG NAME=dexamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=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/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=3 SPECTRUMID=CCMSLIB00010145953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145953 SCANS=16229 43.017757 19.473 78.046463 6.274 79.054054 16.966999 89.038658 6.662 91.054138 30.224001 93.069672 21.783001 95.085403 16.632999 102.046471 6.711 103.05423 10.199 105.069649 26.521999 107.049103 8.876 107.085396 34.987999 115.054276 9.934 119.085556 41.476002 121.06456 49.880001 126.046379 14.867 131.04924 12.309 131.085663 17.34 132.056931 18.115 135.08049 20.702999 145.064438 15.973 147.08049 99.385002 149.096664 14.555 149.714127 31.98 149.716354 41.637001 150.046478 21.743999 151.054321 9.547 152.062134 61.745998 153.069977 7.326 153.091278 15.659 158.072784 15.844 159.080322 35.884998 161.095978 17.989 171.080643 40.547001 173.096161 25.150999 173.521301 9.024 173.523895 21.48 173.527634 21.417999 177.091629 24.344999 185.096725 20.882999 197.096802 17.445 204.093521 6.668 209.095993 17.363001 209.132874 11.884 211.112762 18.787001 219.117004 15.169 222.104248 29.063999 223.112289 14.206 237.127686 100.0 239.143005 15.603 253.12294 14.523 279.175201 29.528999 291.175873 24.419001 309.185516 24.518999 319.17038 25.9 337.181305 24.410999 355.192291 34.301998 END IONS BEGIN IONS TITLE=CCMSLIB00010145954 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=MCE-DRUG NAME=dexamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=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/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=3 SPECTRUMID=CCMSLIB00010145954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145954 SCANS=16230 43.017757 21.506001 79.054054 18.738001 91.054054 33.379002 93.069672 24.056999 95.085403 18.368999 105.069649 29.291 107.085396 38.640999 119.085556 45.806 121.06456 55.087002 131.085663 19.15 135.08049 22.865 145.064438 17.641001 147.080505 100.0 149.096664 16.075001 149.716614 14.893 153.091278 17.294001 158.072784 17.497999 159.080322 39.631001 161.095978 19.867001 171.080643 44.779999 173.096161 27.775999 173.522675 23.072001 173.527634 23.653999 177.091629 26.886 185.096725 23.063 197.096802 19.266001 209.095993 19.176001 211.112762 20.749001 222.104309 26.936001 223.112289 15.689 237.127975 73.440002 239.143005 17.231001 253.12294 16.039 279.175201 32.612 291.175873 26.968 309.185516 27.077999 319.17038 28.603001 337.181305 26.959 355.192291 37.882999 END IONS BEGIN IONS TITLE=CCMSLIB00010145955 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=MCE-DRUG NAME=dexamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=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/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=3 SPECTRUMID=CCMSLIB00010145955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145955 SCANS=16231 43.017757 21.506001 79.054054 18.738001 91.054054 33.379002 93.069672 24.056999 95.085403 18.368999 105.069649 29.291 107.085388 38.640999 119.085556 45.806 121.06456 55.087002 131.085663 19.15 135.080444 22.865 145.064438 17.641001 147.08049 100.0 158.072784 17.497999 159.080322 39.631001 171.080643 44.779999 173.096283 27.775999 197.096802 19.266001 209.095993 19.176001 222.104309 26.936001 END IONS BEGIN IONS TITLE=CCMSLIB00010145956 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=MCE-DRUG NAME=dexamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=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/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=3 SPECTRUMID=CCMSLIB00010145956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145956 SCANS=16232 147.080444 82.056 149.096695 28.054001 161.096161 32.360001 173.095886 28.306 173.527634 41.282001 177.091644 37.485001 237.128006 100.0 279.174988 47.063999 291.175476 44.891998 309.184967 47.257 319.169769 49.917999 337.180878 47.049 355.192047 66.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010145957 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=MCE-DRUG NAME=dexamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=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/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=3 SPECTRUMID=CCMSLIB00010145957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145957 SCANS=16233 107.085403 19.431999 135.080566 21.184999 147.080582 78.113998 149.096619 21.479 149.716614 20.278999 153.091278 23.549 161.095795 27.052 171.080627 32.433998 173.096222 30.365999 173.522675 31.416 177.091629 36.610001 185.096725 31.405001 211.112762 28.253 223.112289 21.363001 237.12796 100.0 239.143005 23.462999 253.12294 21.84 279.175385 44.405998 291.17627 36.721001 309.18631 25.676001 319.171143 30.240999 337.181885 26.867001 355.19278 28.247999 END IONS BEGIN IONS TITLE=CCMSLIB00010145958 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145958 SCANS=16234 42.033905 3.504 42.241203 1.547 42.243114 1.674 44.049583 2.326 49.806267 1.544 56.049492 12.437 58.065178 2.871 68.049477 1.462 70.065109 2.954 80.049461 6.625 83.060326 32.676998 84.068268 1.837 85.076172 1.196 92.049492 0.652 94.06514 1.177 95.060379 1.836 97.075943 1.156 107.060394 4.463 108.080856 0.606 109.076027 1.214 118.065079 0.904 119.060455 3.824 121.076103 3.434 122.07151 0.536 123.079208 0.525 131.060364 0.924 133.076187 2.018 134.07132 1.426 135.05545 1.807 135.091766 3.501 136.08696 2.631 137.07106 0.881 145.076172 3.103 149.082199 0.712 149.698608 0.499 149.706284 0.945 149.712372 1.341 149.714386 3.468 149.717331 3.165 149.720261 1.206 149.728058 0.785 149.735489 0.514 159.05545 1.371 161.082291 0.773 162.102631 20.858999 173.517609 1.193 173.521896 1.756 173.52507 2.097 173.530579 1.438 173.533997 1.057 174.066376 0.737 177.077316 0.641 184.050751 0.647 201.077301 10.931 202.061172 0.914 213.077194 0.564 219.088013 5.802 237.077377 0.691 239.092896 1.199 254.103867 0.718 254.127701 0.722 263.09314 1.785 264.088226 2.823 265.0961 0.575 266.104065 1.077 266.127625 0.677 276.08847 1.375 278.104401 2.253 279.112244 0.557 280.119843 7.023 281.104736 1.709 281.114624 0.52 282.09903 4.315 283.130432 0.809 290.104095 0.55 291.099731 1.475 292.10733 0.906 292.119965 0.727 293.115814 1.228 295.094391 0.524 295.130829 1.374 296.11496 3.217 297.122131 2.272 298.130219 9.859 305.115173 4.608 307.130585 6.507 309.110016 3.682 309.170593 0.555 310.117096 1.08 317.11499 3.352 319.130615 11.034 323.125305 8.036 325.141205 6.088 335.125854 1.869 337.140991 8.816 338.175201 1.037 362.172363 10.265 363.156677 0.754 380.183136 100.0 448.24585 70.973 END IONS BEGIN IONS TITLE=CCMSLIB00010145959 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145959 SCANS=16235 42.033951 1.653 42.241203 1.547 42.243507 1.674 44.049614 2.326 49.806267 1.544 56.049484 9.59 58.065193 2.871 68.049515 1.451 70.065102 2.954 80.049454 6.625 83.060295 32.676998 84.068352 1.837 85.076172 1.196 95.060364 1.414 107.06044 3.424 119.060501 3.824 121.076202 3.434 133.076431 1.526 134.07135 1.064 135.055542 1.807 135.091797 3.501 136.08696 1.14 145.076263 3.103 162.10257 20.858999 173.517609 1.193 173.521347 1.552 173.52507 1.992 173.530579 1.438 173.533997 1.057 201.077362 10.931 219.088058 5.802 263.093475 1.476 264.08786 1.052 278.104767 2.077 280.119843 7.023 281.105652 1.709 282.099182 4.315 291.099976 1.475 293.116058 1.228 295.130707 1.374 296.115234 3.217 297.12207 2.272 298.130157 9.859 305.115448 3.217 307.130585 6.507 309.110138 3.682 310.117096 1.08 317.115051 3.352 319.130646 11.034 323.125305 8.036 325.141296 6.088 335.125854 1.869 337.141022 8.816 338.175201 1.037 362.172363 10.265 380.183258 100.0 448.24585 70.973 END IONS BEGIN IONS TITLE=CCMSLIB00010145960 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145960 SCANS=16236 42.033951 5.059 44.049614 7.119 56.049538 29.349001 58.065193 8.787 68.049515 4.442 70.065102 9.039 80.049454 20.273001 83.060387 100.0 84.068352 5.622 85.076172 3.66 95.060364 4.328 107.06044 10.478 119.060501 11.701 121.076202 10.51 133.076431 4.669 134.07135 3.257 135.055542 5.531 135.091797 10.713 136.08696 3.489 145.076263 9.497 162.102737 63.833 173.530579 4.401 173.533997 3.234 201.077423 33.451 219.088272 17.756001 263.093475 4.516 264.08786 3.218 278.104767 6.355 280.120026 21.493 281.105652 5.23 282.099182 13.205 291.099976 4.513 293.116058 3.757 295.130707 4.206 296.115234 9.845 297.12207 6.952 298.130341 30.172001 305.115448 9.845 307.130585 19.910999 309.110016 11.267 310.117096 3.304 317.115051 10.257 319.130707 33.766998 323.12558 24.591 325.141357 18.629999 335.125183 5.72 337.141205 26.978001 338.175201 3.173 362.172333 31.415001 380.183472 70.586998 END IONS BEGIN IONS TITLE=CCMSLIB00010145961 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145961 SCANS=16237 49.806267 2.175 173.521347 2.187 380.183044 20.634001 448.245819 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145962 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145962 SCANS=16238 42.241203 1.547 42.243507 1.674 56.049179 1.707 83.059975 9.245 162.102203 9.601 173.517609 1.193 173.52507 1.992 201.076859 1.204 219.087372 1.832 280.119232 2.252 298.129913 8.265 309.110321 2.177 319.130371 2.716 323.124207 2.083 325.141205 2.995 335.126617 1.691 337.140717 5.322 362.172455 5.148 380.183228 100.0 448.246887 1.852 END IONS BEGIN IONS TITLE=CCMSLIB00010145963 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145963 SCANS=16239 42.033951 5.059 44.049614 7.119 56.049538 29.349001 58.065193 8.787 68.049515 4.442 70.065102 9.039 80.049454 20.273001 83.060402 100.0 84.068352 5.622 85.076172 3.66 95.060364 4.328 107.06044 10.478 119.060501 11.701 121.076202 10.51 133.076431 4.669 134.07135 3.257 135.055542 5.531 135.091797 10.713 136.08696 3.489 145.076263 9.497 162.102768 63.833 173.530579 4.401 201.077423 33.451 219.088272 17.756001 263.093475 4.516 264.08786 3.218 278.104767 6.355 280.120026 21.493 281.105652 5.23 282.099182 13.205 291.099976 4.513 293.116058 3.757 295.130707 4.206 296.115234 9.845 297.12207 6.952 298.130341 30.172001 305.115448 9.845 307.130585 19.910999 309.110016 11.267 310.117096 3.304 317.115051 10.257 319.130707 33.766998 323.12558 24.591 325.141357 18.629999 335.125183 5.72 337.141205 26.978001 338.175201 3.173 362.172333 31.415001 380.183319 70.586998 END IONS BEGIN IONS TITLE=CCMSLIB00010145964 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145964 SCANS=16240 49.806267 2.175 380.183044 20.634001 448.245697 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145965 PEPMASS=448.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Palbociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O INCHI=InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) INCHIAUX=AHJRHEGDXFFMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145965 SCANS=16241 42.241203 1.547 42.243507 1.674 56.049179 1.707 83.059975 9.245 162.102203 9.601 173.52507 1.992 201.076859 1.204 219.087372 1.832 280.119232 2.252 298.129913 8.265 309.110321 2.177 319.130371 2.716 323.124207 2.083 325.141205 2.995 335.126617 1.691 337.140717 5.322 362.172455 5.148 380.183136 100.0 448.246887 1.852 END IONS BEGIN IONS TITLE=CCMSLIB00010145966 PEPMASS=132.102 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=MCE-DRUG NAME=L-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145966 SCANS=16242 41.03854 7.415 41.04063 0.225 42.033833 0.537 43.054192 7.404 43.056377 0.205 44.049423 18.612 44.051666 0.517 44.053947 0.153 45.033455 0.234 55.017773 0.263 55.054131 0.444 56.049446 0.347 57.033485 0.102 57.057198 0.113 57.934738 0.314 58.065071 0.604 59.930134 0.201 60.986458 0.195 61.927773 0.119 62.989819 0.228 63.927422 0.049 65.038361 0.095 68.049362 0.102 69.069687 0.343 70.064987 0.192 73.064751 0.12 74.937492 0.099 78.013268 0.157 78.996986 0.155 79.021156 0.058 85.052124 0.066 86.059975 1.705 86.089561 0.334 86.096237 100.0 86.102089 1.186 86.105675 1.475 86.108322 0.965 86.112114 0.369 86.115593 0.209 86.119026 0.133 88.00415 0.559 88.503052 0.066 89.001724 0.133 91.054184 0.117 92.485603 0.057 92.488968 0.062 92.989395 0.064 93.487724 0.113 93.991714 0.076 97.008797 0.644 98.007217 0.206 99.003357 0.148 99.512093 0.898 100.00058 0.048 100.011299 0.181 100.501137 0.158 100.504646 0.122 100.509781 0.329 100.999374 0.135 101.005013 0.261 101.503334 0.405 102.996925 0.108 104.070496 0.4 106.01474 0.154 108.016281 0.098 108.51712 0.401 109.014893 0.342 109.064774 0.068 109.515297 0.11 114.054901 1.474 115.964012 0.3 116.971764 0.181 117.959579 0.105 120.965042 0.122 122.019257 0.256 132.065567 1.246 132.101929 6.598 133.974579 0.142 149.716019 0.111 173.522034 0.128 173.524139 0.05 173.526871 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010145967 PEPMASS=132.102 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=MCE-DRUG NAME=L-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145967 SCANS=16243 41.03854 7.415 41.04063 0.225 42.033806 0.537 43.054192 7.404 43.056377 0.205 44.049423 18.612 44.051666 0.517 44.053947 0.153 45.033413 0.234 55.017773 0.263 55.054131 0.444 56.049423 0.334 57.033485 0.102 57.057198 0.113 57.934635 0.185 58.064999 0.493 59.930016 0.13 61.927773 0.119 62.989677 0.202 65.038361 0.095 68.049309 0.102 69.069687 0.343 70.064857 0.136 73.064751 0.12 78.013268 0.157 86.059975 1.705 86.089561 0.334 86.096237 100.0 86.102089 1.186 86.105675 1.475 86.108322 0.965 86.112114 0.369 86.115593 0.209 86.119026 0.133 88.004166 0.42 89.00161 0.133 91.054184 0.117 97.008789 0.644 98.00724 0.206 99.003517 0.148 99.512093 0.898 100.011299 0.181 100.509781 0.329 104.070488 0.4 106.01474 0.154 108.517349 0.401 109.014778 0.29 109.515297 0.11 114.054886 0.984 115.964043 0.159 116.971687 0.181 117.959717 0.1 120.965042 0.122 122.019257 0.256 132.065567 1.246 132.101929 6.598 END IONS BEGIN IONS TITLE=CCMSLIB00010145968 PEPMASS=132.102 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=MCE-DRUG NAME=L-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145968 SCANS=16244 41.038536 39.84 41.04063 1.207 41.041576 0.942 42.033783 2.887 43.054176 39.780998 43.056377 1.101 43.057388 0.818 44.049419 100.0 44.051666 2.78 44.052795 2.151 44.053947 0.824 45.033413 1.259 55.017773 1.415 55.054131 2.384 56.04937 1.796 57.057198 0.609 57.934635 0.994 58.064987 2.649 59.930016 0.7 61.927773 0.641 62.989677 1.084 65.038361 0.513 68.049309 0.55 69.069633 1.236 73.064751 0.644 86.059692 0.677 86.096237 5.773 97.007408 1.578 115.964043 0.856 116.971687 0.973 117.959717 0.536 END IONS BEGIN IONS TITLE=CCMSLIB00010145969 PEPMASS=132.102 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=MCE-DRUG NAME=L-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145969 SCANS=16245 41.038639 0.19 42.03389 0.142 43.054367 0.344 44.04945 2.034 56.049553 0.092 58.064949 0.24 69.069733 0.234 78.013359 0.138 86.059998 1.418 86.089561 0.334 86.096237 100.0 86.102135 1.186 86.105675 1.475 86.10833 0.965 86.112099 0.369 86.115601 0.209 86.119026 0.133 88.004112 0.42 89.00161 0.133 97.009201 0.167 99.003716 0.097 99.512115 0.898 100.011299 0.181 100.509781 0.329 104.070465 0.4 108.517296 0.235 109.014656 0.29 114.054916 0.984 122.019226 0.211 132.065598 1.246 132.101929 6.598 END IONS BEGIN IONS TITLE=CCMSLIB00010145970 PEPMASS=132.102 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=MCE-DRUG NAME=L-leucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145970 SCANS=16246 41.038589 0.38 42.03381 0.255 43.054329 0.424 44.049442 4.27 56.049473 0.147 57.033485 0.119 58.065029 0.577 69.069695 0.403 70.064857 0.159 78.013184 0.185 86.059975 1.999 86.09623 100.0 86.102036 1.254 86.105667 1.389 86.108307 0.993 86.112129 0.4 86.115578 0.189 88.004372 0.122 91.054184 0.137 97.009315 0.755 98.00724 0.242 99.003387 0.173 99.511955 0.204 100.011299 0.16 104.070511 0.347 106.01474 0.181 108.51738 0.47 109.014915 0.308 109.515297 0.129 114.054855 0.936 120.965042 0.143 122.019279 0.3 132.065491 0.737 132.101913 2.323 END IONS BEGIN IONS TITLE=CCMSLIB00010145971 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145971 SCANS=16247 42.033749 0.259 43.017788 27.226999 43.019924 0.802 43.022182 0.288 44.049416 1.154 46.028675 22.664 46.03157 0.572 70.028549 1.044 74.018089 0.529 74.023468 100.0 74.026031 0.346 74.028191 1.505 74.030937 1.7 74.033112 0.961 74.035965 0.414 74.039009 0.18 86.096252 1.018 88.032288 0.21 88.039101 71.136002 88.044762 0.784 88.048943 0.895 88.051636 0.679 88.055199 0.207 88.102951 0.281 97.007355 0.235 116.024742 0.182 116.034081 12.357 116.04174 0.212 116.070702 0.128 134.033279 0.176 134.044739 13.097 141.971085 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010145972 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145972 SCANS=16248 42.033749 0.259 43.01778 27.226999 43.019924 0.802 43.022182 0.288 44.049416 1.154 46.028667 22.664 46.03157 0.572 70.028549 1.044 74.018089 0.529 74.02343 100.0 74.028191 1.505 74.030937 1.7 74.033112 0.961 74.035965 0.414 74.039009 0.18 86.096252 1.018 88.032288 0.21 88.039101 71.136002 88.044762 0.784 88.048943 0.895 88.051636 0.679 88.055199 0.207 88.102951 0.281 97.007355 0.235 116.024742 0.182 116.034081 12.357 116.04174 0.212 134.033279 0.176 134.044739 13.097 141.971085 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010145973 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145973 SCANS=16249 42.033749 0.953 43.017776 100.0 43.019924 2.945 43.020988 2.206 43.022182 1.059 44.049416 4.24 46.028648 28.039 70.028526 2.269 74.02343 63.441002 74.02832 1.076 88.039085 20.934999 97.007355 0.864 END IONS BEGIN IONS TITLE=CCMSLIB00010145974 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145974 SCANS=16250 43.017799 6.654 46.028671 26.232 46.031021 0.662 46.032284 0.537 70.028572 1.209 74.018105 0.498 74.023438 100.0 74.028137 1.471 74.03093 1.502 74.033096 1.021 86.09626 1.179 88.032295 0.227 88.039101 82.335999 88.044739 0.908 88.048935 1.036 88.051651 0.786 88.102867 0.325 116.034081 14.302 116.04174 0.246 134.044739 15.159 END IONS BEGIN IONS TITLE=CCMSLIB00010145975 PEPMASS=134.045 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=MCE-DRUG NAME=L-aspartic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145975 SCANS=16251 43.017788 7.207 46.028671 21.016001 46.032265 0.454 70.028534 0.638 74.018082 0.529 74.02343 100.0 74.028214 1.505 74.030937 1.7 74.033119 0.961 74.035965 0.414 74.039009 0.18 86.096252 0.952 88.03228 0.21 88.039101 61.783001 88.044792 0.732 88.04895 0.855 88.05162 0.584 88.055199 0.207 88.103043 0.266 116.024742 0.182 116.034081 5.403 134.033279 0.176 134.044739 4.404 141.971085 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010145976 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=MCE-DRUG NAME=4-(Aminomethyl)benzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) INCHIAUX=QCTBMLYLENLHLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145976 SCANS=16252 41.03867 0.156 42.010124 0.03 42.033924 0.047 43.017952 0.408 44.997364 0.022 50.015209 0.636 51.020519 0.037 51.022999 20.084 51.025654 0.06 52.030849 0.083 53.002274 0.141 53.013508 0.068 53.038647 5.701 55.01791 8.734 55.020863 0.022 55.054173 0.069 62.015213 0.051 63.022987 1.834 64.030838 0.138 65.038612 6.125 65.040657 0.053 66.046417 0.04 67.017899 0.116 67.054214 0.271 68.025726 0.047 73.064491 0.051 74.059898 0.052 75.023079 0.036 76.030937 0.022 77.027176 0.022 77.029228 0.021 77.032036 0.043 77.033661 0.02 77.035652 0.1 77.038589 46.210999 77.040726 0.952 77.043373 0.08 77.047165 0.029 77.050667 0.021 78.046455 0.76 79.017891 0.367 79.021103 0.074 79.054237 14.855 79.056519 0.252 79.059135 0.143 79.062408 0.092 79.064697 0.065 80.049316 0.135 81.033546 1.587 89.038658 4.885 89.041145 0.08 90.046501 2.686 90.049019 0.041 91.05426 1.626 94.041374 0.033 95.039665 0.032 95.043343 0.039 95.046013 0.11 95.049156 31.448999 95.052132 0.516 95.055473 0.342 95.060059 0.191 95.06308 0.155 95.06736 0.068 97.053474 0.04 99.512108 0.082 105.033699 0.045 105.044777 4.207 105.048355 0.066 106.041733 0.046 106.972092 0.021 107.011719 0.026 107.019684 0.021 107.027802 0.022 107.030251 0.036 107.03511 0.057 107.03756 0.019 107.039513 0.06 107.043785 0.162 107.046906 0.248 107.049133 100.0 107.052498 1.199 107.055626 0.75 107.059067 0.058 107.06208 0.533 107.065964 0.416 107.069084 0.024 107.071373 0.151 107.075897 0.088 107.079887 0.03 107.086067 0.026 107.088425 0.022 107.125366 0.023 117.033638 0.145 118.041443 0.115 118.065292 0.175 135.012558 0.137 135.019669 0.406 135.024155 0.043 135.031326 0.056 135.034592 0.145 135.038025 0.454 135.044067 78.702003 135.046631 0.93 135.048996 0.608 135.05278 1.442 135.055481 0.11 135.060608 0.045 135.063049 0.695 135.067947 0.655 135.075073 0.242 135.08194 0.142 135.08876 0.087 135.095505 0.048 152.070648 1.916 152.107315 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010145977 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=MCE-DRUG NAME=4-(Aminomethyl)benzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) INCHIAUX=QCTBMLYLENLHLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145977 SCANS=16253 42.033863 0.061 50.015408 0.056 51.022877 0.96 53.038506 1.657 55.017773 1.698 55.054173 0.089 63.02285 0.162 65.038445 1.462 73.064491 0.066 74.059898 0.067 77.038437 4.054 77.043419 0.06 78.046288 0.109 79.017708 0.116 79.021103 0.096 79.054077 8.236 79.059212 0.184 79.062408 0.119 79.064697 0.084 80.049316 0.174 81.033409 0.369 89.038574 0.846 90.046425 0.407 91.05407 0.849 95.048996 21.797001 95.055611 0.44 95.059952 0.246 95.06308 0.2 95.06736 0.088 99.512108 0.105 105.044632 3.665 106.041786 0.056 107.049011 59.723999 107.056519 0.966 107.062309 0.686 107.065849 0.536 107.07119 0.195 107.075897 0.114 117.033546 0.111 118.041382 0.068 135.012558 0.177 135.019623 0.523 135.043945 100.0 135.052933 1.857 135.063049 0.896 135.068024 0.843 135.075073 0.311 135.08194 0.183 135.08876 0.112 135.095505 0.062 152.070648 2.468 152.107315 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010145978 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=MCE-DRUG NAME=4-(Aminomethyl)benzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) INCHIAUX=QCTBMLYLENLHLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145978 SCANS=16254 42.033863 0.102 50.015408 0.094 51.022877 1.607 53.038506 2.775 55.017773 2.842 55.054165 0.149 63.02285 0.271 65.038445 2.448 77.038429 6.788 77.043419 0.101 78.046288 0.183 79.017708 0.194 79.054077 13.79 79.059212 0.308 79.062408 0.199 79.064697 0.14 80.049309 0.241 81.033409 0.619 89.038445 1.417 90.046288 0.682 91.05407 1.421 95.048996 36.497002 95.055611 0.737 95.059952 0.412 95.06308 0.334 95.06736 0.147 105.044632 6.137 106.041786 0.094 107.049011 100.0 107.056503 1.618 107.062309 1.149 107.065849 0.897 107.07119 0.326 107.075897 0.191 117.033546 0.186 118.041382 0.113 135.044113 3.774 END IONS BEGIN IONS TITLE=CCMSLIB00010145979 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=MCE-DRUG NAME=4-(Aminomethyl)benzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) INCHIAUX=QCTBMLYLENLHLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145979 SCANS=16255 74.059898 0.067 77.03907 0.063 79.021103 0.096 80.049339 0.159 89.039314 0.072 99.512108 0.105 107.049042 2.847 135.012497 0.177 135.019638 0.523 135.043961 100.0 135.063126 0.837 135.068039 0.843 135.075073 0.309 135.082047 0.155 135.088684 0.112 152.070663 2.468 152.107254 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010145980 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=MCE-DRUG NAME=4-(Aminomethyl)benzoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) INCHIAUX=QCTBMLYLENLHLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145980 SCANS=16256 55.054184 0.087 73.064491 0.067 80.049294 0.177 89.039368 0.076 90.047218 0.074 95.049042 0.076 107.049011 8.889 107.056633 0.13 135.012619 0.158 135.019592 0.517 135.04393 100.0 135.052933 1.894 135.062988 0.913 135.068008 0.836 135.075058 0.317 135.081863 0.187 135.088852 0.102 135.095505 0.063 152.070618 0.656 152.107422 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010145981 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145981 SCANS=16257 40.787498 0.279 41.038666 3.839 43.054314 0.257 50.015163 0.387 51.022972 7.738 52.0308 0.183 53.013493 0.072 53.038628 1.252 55.01791 0.05 55.054241 9.569 56.964645 0.211 57.069851 0.328 61.010479 0.156 62.015125 0.097 63.022938 1.636 65.038574 26.989 65.041183 0.114 66.046417 0.072 67.054214 5.717 69.069817 9.667 69.072075 0.089 71.085541 0.159 76.030815 0.046 77.038574 5.438 77.040596 0.089 78.046402 0.416 79.054199 15.212 79.05632 0.254 79.059334 0.076 80.062073 0.126 81.069824 8.944 81.072052 0.149 83.085442 1.38 89.038559 0.117 90.046402 0.042 91.050858 0.198 91.054214 50.905998 91.0569 0.643 91.059807 0.089 92.06205 1.797 93.066315 0.045 93.069832 16.351 93.072884 0.213 93.07637 0.109 95.049133 5.438 95.051895 0.066 95.08548 8.843 95.088326 0.131 97.007225 0.165 102.046371 0.148 103.054222 0.777 104.062027 0.223 105.044739 0.696 105.06575 0.066 105.06987 13.114 105.07338 0.117 106.077705 0.194 107.049171 0.575 107.070427 0.038 107.072716 0.06 107.076118 0.079 107.080421 0.239 107.085464 85.807999 107.088921 0.805 107.092453 0.951 107.095749 0.062 107.098335 0.721 107.102234 0.551 107.107239 0.213 107.1119 0.113 108.093353 0.283 109.064789 7.501 109.067009 0.054 109.101181 0.554 115.054222 0.324 117.069878 0.311 119.060371 1.411 119.085533 1.495 120.093346 0.349 121.101151 7.263 121.103348 0.099 121.1063 0.063 122.108948 0.066 123.080437 0.432 133.101227 0.106 135.116867 5.325 135.11911 0.06 135.128754 0.076 137.096115 0.324 149.713654 0.048 149.716202 0.119 157.010529 0.204 161.132645 0.093 163.106628 0.191 163.115753 0.621 163.12294 0.342 163.130875 0.084 163.13327 0.068 163.135345 0.046 163.137711 0.185 163.140121 0.6 163.148178 100.0 163.156357 0.626 163.1586 0.25 163.160873 0.119 163.163208 0.079 163.168015 0.049 163.173843 0.675 163.180206 0.76 163.18959 0.251 163.198212 0.153 163.207001 0.076 173.523804 0.057 180.137405 0.177 180.145752 0.135 180.174896 28.966999 180.21254 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010145982 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145982 SCANS=16258 40.785767 0.156 40.787907 0.231 41.038498 0.295 53.038494 0.082 55.054039 1.873 56.964645 0.217 57.069721 0.172 61.010479 0.16 65.038391 0.342 67.05397 0.692 69.069611 3.222 79.053955 3.751 79.059334 0.078 81.069641 3.861 83.085274 0.814 91.054016 7.169 91.060799 0.082 92.061935 0.117 93.069633 8.404 93.07637 0.112 95.048889 0.843 95.085281 3.96 97.007225 0.17 105.044464 0.102 105.069695 4.645 107.048882 0.248 107.07589 0.081 107.085297 61.193001 107.092964 0.977 107.098251 0.741 107.102234 0.567 107.107239 0.219 107.1119 0.116 109.064606 4.254 109.101105 0.237 119.060211 0.841 119.085556 0.291 121.101013 4.463 123.08046 0.187 135.116791 1.636 135.128754 0.078 157.010529 0.209 163.106628 0.196 163.115753 0.639 163.122711 0.352 163.148163 100.0 163.173752 0.694 163.180206 0.781 163.18959 0.258 163.198212 0.157 163.207001 0.078 180.137405 0.182 180.145752 0.139 180.174896 29.766001 180.21254 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010145983 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145983 SCANS=16259 41.038498 0.483 53.038494 0.133 55.054039 3.06 56.964603 0.355 57.069721 0.28 65.038391 0.558 67.05397 1.131 69.069603 5.265 79.053955 6.129 79.059334 0.128 81.069626 6.309 83.085251 1.33 91.054001 11.715 91.060799 0.133 92.061935 0.192 93.069618 13.734 93.07637 0.183 95.048889 1.378 95.085281 6.471 97.007225 0.278 105.044464 0.167 105.069695 7.59 107.048882 0.406 107.07589 0.133 107.085274 100.0 107.092964 1.597 107.098251 1.21 107.102226 0.926 107.107239 0.358 107.1119 0.189 109.064606 6.952 109.101105 0.388 119.060211 1.375 119.085556 0.475 121.101013 7.294 123.08046 0.305 135.116791 2.673 135.128754 0.127 163.148239 16.15 END IONS BEGIN IONS TITLE=CCMSLIB00010145984 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145984 SCANS=16260 40.785763 0.156 40.787918 0.231 56.964699 0.165 61.010441 0.16 69.069763 0.169 79.054016 0.083 81.069679 0.498 83.085457 0.104 91.054955 0.129 93.069733 0.894 95.08532 0.436 107.085365 13.453 107.09259 0.23 107.102272 0.117 121.101013 0.991 135.116745 0.549 157.010223 0.087 163.106628 0.196 163.115707 0.639 163.122696 0.352 163.148117 100.0 163.173706 0.694 163.180176 0.781 163.189636 0.254 163.19838 0.157 163.207001 0.078 180.174866 6.069 END IONS BEGIN IONS TITLE=CCMSLIB00010145985 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145985 SCANS=16261 40.78577 0.166 40.787895 0.239 56.964645 0.147 61.010555 0.09 81.070023 0.09 93.070084 0.163 107.085609 2.293 107.094063 0.091 121.101143 0.116 157.010651 0.241 163.115784 0.65 163.122742 0.365 163.148193 100.0 163.173828 0.633 163.180252 0.734 163.189529 0.297 163.197952 0.119 180.137405 0.209 180.145752 0.16 180.174896 34.248001 180.21254 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010145986 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145986 SCANS=16262 41.038525 0.439 53.038494 0.133 55.054043 3.06 56.96463 0.355 57.069721 0.28 65.038391 0.558 67.053978 1.131 69.069603 5.265 79.053947 6.129 79.059334 0.128 81.069626 6.309 83.085266 1.33 91.054008 11.715 91.060799 0.133 92.061935 0.192 93.069618 13.734 93.07637 0.183 95.04892 1.378 95.085281 6.471 97.007225 0.278 105.044464 0.167 105.069695 7.59 107.048943 0.406 107.085274 100.0 107.093033 1.597 107.098228 1.21 107.102188 0.926 107.107239 0.358 107.1119 0.189 109.064606 6.952 109.101089 0.388 119.060226 1.375 119.085472 0.475 121.101013 7.294 123.08046 0.305 135.116791 2.673 135.128754 0.127 163.148254 16.15 END IONS BEGIN IONS TITLE=CCMSLIB00010145987 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145987 SCANS=16263 40.785706 0.156 40.787949 0.231 56.96468 0.165 61.010441 0.16 69.069763 0.169 79.054016 0.083 81.069679 0.498 83.085457 0.104 91.054955 0.129 93.069763 0.894 95.085342 0.436 107.085365 13.453 107.09259 0.23 107.102272 0.117 121.101051 0.991 135.116791 0.549 157.010223 0.087 163.106628 0.196 163.115707 0.639 163.122696 0.352 163.148132 100.0 163.173737 0.694 163.180191 0.781 163.189789 0.254 163.19838 0.157 163.207001 0.078 180.174896 6.069 END IONS BEGIN IONS TITLE=CCMSLIB00010145988 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=MCE-DRUG NAME=memantine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010145988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145988 SCANS=16264 40.78577 0.166 40.787922 0.239 56.964645 0.147 61.010555 0.09 81.070023 0.09 93.070084 0.163 107.085632 2.293 107.094063 0.091 121.101143 0.116 157.010742 0.241 163.115829 0.65 163.122742 0.365 163.148209 100.0 163.173828 0.633 163.180359 0.734 163.189651 0.297 163.197952 0.119 180.137405 0.209 180.145752 0.16 180.174927 34.248001 180.21254 0.198 END IONS BEGIN IONS TITLE=CCMSLIB00010145989 PEPMASS=415.169 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=MCE-DRUG NAME=diltiazem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 INCHIAUX=HSUGRBWQSSZJOP-RTWAWAEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145989 SCANS=16265 41.038647 0.449 42.033897 0.131 44.508179 0.111 44.979401 1.039 50.015156 0.176 51.022961 1.013 53.038612 0.417 54.010048 0.145 55.017868 0.376 57.987202 0.219 63.02293 0.832 65.035316 0.119 65.038559 66.888 65.041122 0.247 66.046379 2.15 67.054245 0.128 68.979309 24.834 68.981483 0.228 70.994965 0.173 72.080544 1.069 77.038544 2.212 78.046356 1.712 79.054192 1.106 80.979301 0.194 81.069855 0.113 81.987122 0.817 82.994972 0.554 89.038544 0.109 90.046417 0.148 91.054199 17.296 91.056747 0.247 92.979317 0.158 93.069839 0.527 94.04129 6.131 95.04911 2.582 102.046333 0.168 103.054176 1.381 104.061996 1.52 105.044701 0.426 106.028862 0.118 106.06517 0.403 107.049141 0.107 108.002808 2.261 109.006203 0.521 109.010643 100.0 109.014366 1.242 109.016235 0.303 109.064781 3.995 115.054199 0.66 116.049446 0.152 117.057312 1.326 117.069817 1.061 118.065071 0.359 119.085487 18.155001 119.087799 0.33 119.090485 0.167 121.064804 0.301 123.026428 0.131 135.01384 0.262 137.059708 3.247 149.02951 0.349 149.714371 0.273 149.716675 0.341 150.030243 0.213 150.037231 38.634998 150.040894 0.119 150.044403 0.299 173.523636 0.357 173.526535 0.343 178.02037 0.144 178.02298 0.429 178.025192 0.241 178.032272 58.167999 178.041382 0.356 178.043945 0.129 191.040482 0.395 223.089798 0.233 310.091339 0.369 312.105682 0.31 370.111572 0.24 415.170959 0.609 END IONS BEGIN IONS TITLE=CCMSLIB00010145990 PEPMASS=415.169 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=MCE-DRUG NAME=diltiazem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 INCHIAUX=HSUGRBWQSSZJOP-RTWAWAEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145990 SCANS=16266 72.080544 5.575 91.054024 2.165 109.010529 10.084 119.085365 19.002001 121.064819 1.567 137.059555 4.118 150.037216 51.175999 173.526535 1.786 178.032288 100.0 191.040482 2.059 223.089798 1.214 310.091339 1.924 312.105682 1.619 370.111572 1.25 415.170959 3.175 END IONS BEGIN IONS TITLE=CCMSLIB00010145991 PEPMASS=415.169 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=MCE-DRUG NAME=diltiazem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 INCHIAUX=HSUGRBWQSSZJOP-RTWAWAEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145991 SCANS=16267 72.080551 9.575 91.054024 3.719 109.010529 17.319 119.085464 30.712999 121.064819 2.692 137.059601 7.072 150.037216 87.889999 173.527451 3.068 178.032333 100.0 191.040817 3.537 END IONS BEGIN IONS TITLE=CCMSLIB00010145992 PEPMASS=415.169 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=MCE-DRUG NAME=diltiazem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 INCHIAUX=HSUGRBWQSSZJOP-RTWAWAEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145992 SCANS=16268 72.080528 3.797 119.085304 19.002001 137.059494 3.451 178.032257 100.0 191.040009 1.504 310.091675 1.924 312.104767 1.433 END IONS BEGIN IONS TITLE=CCMSLIB00010145993 PEPMASS=415.169 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=MCE-DRUG NAME=diltiazem [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 INCHIAUX=HSUGRBWQSSZJOP-RTWAWAEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145993 SCANS=16269 72.080544 3.261 119.085342 39.181 173.525604 3.806 178.032303 100.0 223.089798 2.653 310.090881 3.142 312.106476 3.538 370.111572 2.732 415.170959 6.938 END IONS BEGIN IONS TITLE=CCMSLIB00010145994 PEPMASS=564.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fosinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 INCHIAUX=BIDNLKIUORFRQP-FKDWWROVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145994 SCANS=16270 43.017834 0.227 43.357288 0.164 44.049507 0.567 55.054226 0.625 56.049469 0.622 67.054131 0.952 70.065018 1.354 79.054138 0.239 81.069778 0.67 83.085442 0.416 91.054092 1.75 93.069817 0.424 94.065025 0.331 107.085518 0.278 109.101173 1.648 117.069778 0.33 121.101112 0.217 123.116707 0.152 129.069839 0.685 131.085464 0.331 135.11673 0.151 143.085602 0.16 149.715515 1.183 149.718018 0.593 152.11438 0.622 152.120117 0.367 152.133713 0.304 152.135956 0.586 152.143265 100.0 152.150528 0.756 152.166519 0.503 152.172195 0.645 157.101013 0.408 161.051331 0.367 173.52124 0.643 173.522903 0.676 173.525955 0.499 173.529724 0.467 176.143326 1.014 179.062012 0.511 194.154083 0.699 197.072693 3.553 198.148849 1.415 221.072708 1.235 239.083618 0.601 348.208313 0.132 372.209076 1.317 390.219116 9.155 418.2146 3.282 436.224548 7.275 END IONS BEGIN IONS TITLE=CCMSLIB00010145995 PEPMASS=564.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fosinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 INCHIAUX=BIDNLKIUORFRQP-FKDWWROVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145995 SCANS=16271 55.05426 0.362 67.054024 0.376 70.064949 0.682 91.054024 0.712 109.101318 0.722 129.069916 0.484 152.11438 0.727 152.120117 0.428 152.143311 100.0 152.166519 0.587 152.172195 0.753 157.100861 0.417 173.52124 0.751 173.529724 0.546 176.143341 0.677 179.062027 0.597 194.154312 0.675 197.072739 4.149 198.148865 0.901 221.072601 1.015 239.084259 0.525 390.219147 3.025 418.214569 3.833 436.22467 8.495 END IONS BEGIN IONS TITLE=CCMSLIB00010145996 PEPMASS=564.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fosinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 INCHIAUX=BIDNLKIUORFRQP-FKDWWROVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145996 SCANS=16272 55.05426 0.362 67.054024 0.376 70.064949 0.682 91.054024 0.712 109.101318 0.722 129.069916 0.484 152.11438 0.727 152.120117 0.428 152.143311 100.0 152.166519 0.587 152.172195 0.753 157.100861 0.417 173.520966 0.664 176.143341 0.677 179.062027 0.597 194.154312 0.675 197.072739 4.149 198.148865 0.901 221.072601 1.015 239.084259 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010145997 PEPMASS=564.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fosinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 INCHIAUX=BIDNLKIUORFRQP-FKDWWROVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145997 SCANS=16273 173.529724 6.425 390.219818 11.492 418.214691 45.119999 436.224945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010145998 PEPMASS=564.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fosinopril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 INCHIAUX=BIDNLKIUORFRQP-FKDWWROVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010145998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010145998 SCANS=16274 152.142609 14.664 173.521484 10.759 390.218933 43.311001 418.214417 51.904999 436.224304 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146004 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=MCE-DRUG NAME=Mexiletine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(C)N)c(C)ccc1 INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146004 SCANS=16280 41.038555 6.583 41.04071 0.19 42.033806 3.534 43.017956 0.095 43.041618 5.343 43.043915 0.146 51.02298 1.877 53.038593 0.558 58.061211 0.488 58.064995 100.0 58.06842 2.521 58.071758 1.066 58.075611 0.207 58.07774 0.153 63.023014 0.074 65.038589 1.016 67.054245 0.156 77.038498 3.479 78.046432 0.272 79.054146 7.085 79.059326 0.148 80.062057 0.058 89.038605 0.06 90.046371 0.06 91.054214 2.214 92.062035 0.104 93.069832 0.855 95.049118 5.54 95.051941 0.074 95.08551 0.21 101.003319 0.208 103.054184 3.75 104.062035 0.084 105.044701 0.875 105.069878 7.952 105.073975 0.074 107.049156 0.463 107.085548 1.109 108.056999 0.499 109.06485 0.262 115.054276 0.224 121.064796 6.026 122.072601 0.097 123.080444 1.978 128.062042 0.11 129.069931 0.098 130.077774 0.095 133.065002 0.076 133.075958 0.267 135.080521 4.594 135.116943 0.28 145.101532 0.147 149.714493 0.091 149.717606 0.152 163.111877 5.271 173.525391 0.083 180.138641 13.845 END IONS BEGIN IONS TITLE=CCMSLIB00010146005 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=MCE-DRUG NAME=Mexiletine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(C)N)c(C)ccc1 INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146005 SCANS=16281 41.038555 6.583 41.04071 0.19 42.033806 3.534 43.041618 5.343 43.043915 0.146 51.022858 0.277 53.038475 0.427 58.061211 0.488 58.064995 100.0 58.06842 2.521 58.071758 1.066 58.075611 0.207 58.07774 0.153 65.038422 0.14 77.038445 3.479 79.05407 7.085 79.059326 0.148 91.054108 2.214 93.069748 0.574 95.049019 4.908 101.003319 0.208 103.054146 3.75 105.044594 0.875 105.069809 5.872 107.08548 0.501 121.064758 3.912 123.080399 1.204 133.075867 0.223 135.080505 1.298 135.116974 0.28 145.101791 0.147 163.111893 5.271 180.138641 13.845 END IONS BEGIN IONS TITLE=CCMSLIB00010146006 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=MCE-DRUG NAME=Mexiletine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(C)N)c(C)ccc1 INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146006 SCANS=16282 41.038555 25.499001 41.04071 0.734 42.033802 13.689 43.041618 20.695 43.043915 0.566 51.022858 1.074 53.038475 1.655 58.06501 100.0 58.068436 2.437 58.070133 2.028 58.07177 1.082 65.038422 0.542 77.038445 13.475 79.05407 27.444 79.059326 0.574 91.054108 8.575 93.069748 2.224 95.049019 19.01 103.054146 14.524 105.044594 3.388 105.069809 22.742001 107.08567 0.793 121.064781 4.987 135.080521 0.915 END IONS BEGIN IONS TITLE=CCMSLIB00010146007 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=MCE-DRUG NAME=Mexiletine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(C)N)c(C)ccc1 INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146007 SCANS=16283 41.038559 1.516 42.033813 0.294 43.041637 0.339 58.061211 0.503 58.064999 100.0 58.068409 2.282 58.070156 1.972 58.071758 1.068 58.073753 0.407 58.077732 0.158 101.003319 0.214 105.06987 0.938 107.085472 0.241 121.064766 2.21 123.080391 0.515 135.080551 0.855 135.117096 0.283 163.111893 5.431 180.138641 14.265 END IONS BEGIN IONS TITLE=CCMSLIB00010146008 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=MCE-DRUG NAME=Mexiletine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(C)N)c(C)ccc1 INCHI=InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 INCHIAUX=VLPIATFUUWWMKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146008 SCANS=16284 41.038548 0.822 42.033821 0.498 43.041611 0.465 58.064983 100.0 58.068424 2.521 58.070129 2.174 58.071758 1.066 58.073738 0.374 58.075611 0.207 58.077751 0.138 105.069794 2.159 107.085403 0.501 121.064743 3.912 123.080406 1.204 133.075867 0.223 135.080475 1.298 135.116867 0.28 145.101791 0.147 163.111877 4.284 180.138626 4.164 END IONS BEGIN IONS TITLE=CCMSLIB00010146009 PEPMASS=442.122 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=MCE-DRUG NAME=Andarine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 INCHIAUX=YVXVTLGIDOACBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146009 SCANS=16285 42.033924 0.763 43.01791 2.026 44.455845 0.187 51.022999 0.673 52.018242 0.224 53.001995 0.236 53.038651 6.352 54.033882 0.433 56.049408 0.459 57.033459 0.903 58.065128 1.191 59.049065 0.314 65.038528 1.011 66.033607 0.357 66.046417 0.253 75.043976 0.312 77.038582 0.738 78.033722 0.442 79.028969 1.659 79.054237 0.286 80.049477 14.396 80.052269 0.155 81.033485 0.102 81.05732 0.672 85.028557 0.225 91.041664 0.4 91.054237 0.542 92.049393 0.326 93.033287 0.331 93.044647 0.512 93.057297 1.749 93.069893 0.807 94.065125 0.781 95.049156 2.13 102.046432 0.125 103.054237 4.799 104.049454 0.637 105.033531 0.604 105.044724 0.415 105.057404 0.167 105.069801 0.295 106.028755 0.096 108.044388 100.0 108.048309 0.223 108.051331 0.896 108.057693 0.94 108.06147 0.834 108.066429 0.312 109.052193 10.186 110.059929 8.127 111.044029 0.404 118.065147 0.659 119.072983 0.324 120.044495 0.103 120.080795 11.649 120.082825 0.117 121.064781 0.89 122.05999 0.829 122.096405 0.389 123.055573 0.254 130.065201 2.714 131.048935 0.26 132.080795 0.34 133.052292 1.476 134.060089 2.33 135.067932 0.236 147.044235 0.652 148.03949 1.303 148.054214 0.187 148.075775 24.503 148.078323 0.127 149.034698 1.989 149.047089 0.462 149.05986 1.024 149.713303 0.162 149.716522 0.365 150.055176 4.458 150.091476 1.673 151.062943 3.568 152.070663 7.909 159.055435 0.173 160.036957 0.372 161.044983 0.465 162.091171 0.196 164.071472 0.382 165.065933 0.296 166.086578 13.701 169.041153 1.902 171.029312 0.222 172.075958 1.29 173.516815 0.184 173.519897 0.218 173.523163 0.355 173.526642 0.29 176.07106 2.261 177.078445 0.247 180.138733 1.597 181.141968 0.858 185.045303 0.289 187.031586 4.602 188.071075 2.54 189.047318 1.615 190.035004 0.489 190.086563 42.106998 192.102203 1.694 198.052811 0.613 199.060822 0.643 206.081665 6.904 207.038116 3.424 208.051453 0.312 208.09726 45.965 208.132935 0.212 208.143646 0.268 217.022125 0.24 218.082123 0.339 223.06456 0.258 226.108353 0.207 231.038986 0.2 233.017303 0.629 245.053757 0.387 246.074402 0.82 253.06218 0.915 273.068207 0.345 275.064026 0.187 291.059448 0.705 326.074829 0.33 354.110474 0.581 396.129639 0.507 400.050751 0.198 400.112457 6.577 422.113647 0.176 442.122528 2.767 END IONS BEGIN IONS TITLE=CCMSLIB00010146010 PEPMASS=442.122 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=MCE-DRUG NAME=Andarine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 INCHIAUX=YVXVTLGIDOACBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146010 SCANS=16286 43.017857 1.361 44.455845 0.187 52.018242 0.224 53.001995 0.236 53.038578 0.345 56.049408 0.459 57.03344 0.903 58.065128 1.191 59.049065 0.314 65.03846 1.011 66.033607 0.357 75.043976 0.312 78.033699 0.442 79.028938 1.659 80.049324 4.033 85.028557 0.225 92.049286 0.326 93.033287 0.331 93.044647 0.512 93.057205 1.084 94.06498 0.352 103.054077 0.572 105.044647 0.415 105.069801 0.295 108.04435 100.0 108.051331 0.896 108.057693 0.94 108.06147 0.834 108.066429 0.312 109.052155 10.186 110.059929 8.127 111.044029 0.404 120.080727 10.142 121.064758 0.89 122.059959 0.829 122.096405 0.389 123.055664 0.254 130.065216 2.714 131.048813 0.26 132.080795 0.34 133.052246 0.729 134.060089 2.33 135.067932 0.236 147.04425 0.652 148.039505 1.303 148.054214 0.187 148.075806 24.503 149.034714 1.989 149.047028 0.462 149.059937 1.024 150.055222 4.458 150.091476 1.673 151.062943 3.568 152.070663 7.909 161.045059 0.465 162.091171 0.196 164.071472 0.382 165.065933 0.296 166.086624 13.701 169.041153 1.902 171.029312 0.222 172.076019 1.29 173.516815 0.184 173.519897 0.218 173.526672 0.29 176.07106 2.261 177.078445 0.247 180.138733 1.597 181.141968 0.858 185.045303 0.289 187.031586 4.602 188.071075 2.54 189.047348 1.615 190.034973 0.489 190.086655 42.106998 192.102203 1.694 198.052811 0.613 199.060822 0.643 206.081665 6.904 207.038132 3.424 208.051453 0.312 208.09726 45.965 208.132935 0.212 208.143646 0.268 217.022125 0.24 218.082123 0.339 223.06456 0.258 226.108353 0.207 231.038986 0.2 233.017303 0.629 245.053757 0.387 246.074402 0.82 253.06218 0.915 273.068207 0.345 275.064026 0.187 291.059448 0.705 326.074829 0.33 354.110474 0.581 396.129639 0.507 400.050751 0.198 400.112457 6.577 422.113647 0.176 442.122528 2.767 END IONS BEGIN IONS TITLE=CCMSLIB00010146011 PEPMASS=442.122 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=MCE-DRUG NAME=Andarine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 INCHIAUX=YVXVTLGIDOACBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146011 SCANS=16287 43.017818 1.361 52.018242 0.224 53.001995 0.236 53.038578 0.345 56.049408 0.459 57.033401 0.903 58.065029 1.191 59.049065 0.314 65.03846 1.011 66.033607 0.357 75.043976 0.312 78.033699 0.442 79.028938 1.659 80.049324 4.033 85.028557 0.225 92.049286 0.326 93.033287 0.331 93.044647 0.512 93.057205 1.084 94.06498 0.352 103.054077 0.572 105.044647 0.415 105.069801 0.295 108.044281 100.0 108.051659 0.896 108.057671 0.94 108.061523 0.834 108.066429 0.312 109.052101 10.186 110.059921 8.127 111.044029 0.404 120.080719 10.142 121.064758 0.89 122.059959 0.829 122.096405 0.389 130.065216 2.714 131.048813 0.26 132.080795 0.34 133.052246 0.729 134.060059 2.33 135.067932 0.236 147.04422 0.652 148.039352 1.142 148.075745 24.503 149.034561 0.899 149.047028 0.462 149.059982 1.024 150.055099 0.758 150.091415 1.673 151.062851 1.582 152.070663 7.909 161.045059 0.465 166.086594 1.972 171.029312 0.222 172.075897 1.29 173.526672 0.29 176.071152 0.649 177.078445 0.247 185.045303 0.289 187.03125 2.906 190.034973 0.489 190.086624 3.474 192.101929 0.234 198.052811 0.613 199.060822 0.643 206.08168 0.337 207.038651 0.213 208.096756 0.327 217.022125 0.24 223.06456 0.258 231.038986 0.2 233.017365 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010146012 PEPMASS=442.122 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=MCE-DRUG NAME=Andarine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 INCHIAUX=YVXVTLGIDOACBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146012 SCANS=16288 43.018127 0.439 57.033596 0.475 58.065216 1.819 108.044502 81.714996 108.050919 1.549 108.057785 0.444 108.061264 0.436 109.052406 3.357 110.060089 0.908 120.081146 0.491 123.055664 0.552 130.065277 0.605 134.060486 0.439 147.044144 1.078 148.039581 2.834 148.054214 0.406 148.075897 29.254 149.034775 4.327 149.059845 2.062 150.055222 9.699 150.091568 2.279 151.062988 7.761 152.07074 9.147 162.091171 0.426 164.071213 0.832 165.065979 0.517 166.086639 29.808001 169.041153 3.195 172.076172 2.438 173.516815 0.401 176.071014 1.764 180.138763 1.853 181.142059 0.818 187.031769 10.012 188.071075 5.109 189.047256 2.068 190.086655 91.607002 192.102234 3.685 206.08165 7.991 207.038101 7.449 208.051483 0.652 208.09726 100.0 218.081894 0.737 233.017151 0.497 245.053757 0.842 246.074539 1.783 253.062286 1.992 273.068207 0.751 275.063965 0.397 291.059509 1.534 326.074829 0.717 354.110626 0.435 400.112335 3.523 END IONS BEGIN IONS TITLE=CCMSLIB00010146013 PEPMASS=442.122 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=MCE-DRUG NAME=Andarine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 INCHIAUX=YVXVTLGIDOACBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146013 SCANS=16289 44.455845 0.412 58.065243 0.791 108.044487 23.410999 109.052528 1.094 147.044647 0.389 148.039627 1.369 148.075897 4.713 149.034744 2.497 149.060059 0.481 150.055252 3.24 150.091476 0.451 151.062958 5.753 152.070419 2.441 164.071777 0.697 165.065903 0.654 166.086609 24.990999 169.041153 4.198 173.519897 0.48 176.071045 4.99 180.138718 3.525 181.141937 1.893 187.031738 2.84 188.07106 5.607 189.047409 3.564 190.086685 35.398998 192.102219 1.157 206.081665 15.236 207.038132 4.036 208.051437 0.689 208.097275 100.0 208.132935 0.468 208.143646 0.591 218.082428 0.587 226.108353 0.457 246.074158 1.071 253.061874 0.753 275.064087 0.413 291.059326 0.785 354.110413 1.282 396.129639 1.118 400.050751 0.436 400.112488 14.517 422.113647 0.39 442.122528 6.107 END IONS BEGIN IONS TITLE=CCMSLIB00010146014 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=MCE-DRUG NAME=Arbidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 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=3 SPECTRUMID=CCMSLIB00010146014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146014 SCANS=16290 46.065025 20.399 67.054367 1.635 68.049278 1.849 69.033417 1.997 84.044258 3.283 84.080605 4.104 91.054298 1.315 95.04924 0.872 96.044304 30.631001 97.047722 8.012 102.046432 1.287 103.054291 2.87 109.100998 2.08 115.054283 5.168 116.062134 0.957 117.070038 1.742 124.111954 3.861 125.115395 2.276 128.049545 2.169 129.057343 5.754 130.065125 3.478 131.072891 2.463 134.095703 1.494 142.065216 3.138 143.073044 10.255 144.056992 1.777 144.080887 11.641 145.064896 2.506 146.060196 1.007 149.69574 0.805 149.701294 0.835 149.707916 0.781 149.710175 0.809 149.711945 3.418 149.715454 5.606 149.718216 3.847 149.720322 2.07 149.722168 1.506 149.726395 0.736 152.106995 10.283 153.110413 7.135 154.065369 0.994 156.04451 3.036 157.052338 7.292 158.060043 2.168 159.067978 9.812 170.060272 2.24 171.068115 0.839 172.075897 15.923 173.521667 1.283 173.524261 3.245 173.527435 2.366 186.055176 2.199 187.063004 13.264 192.138687 2.554 193.14183 2.424 200.034256 1.276 207.975967 1.328 209.967941 0.859 215.058029 8.551 220.983856 1.371 221.99173 8.363 222.999481 16.214001 235.145569 1.673 235.971024 8.578 236.148254 1.869 236.978653 3.166 237.986618 1.516 247.97084 1.441 248.97876 4.482 249.986633 13.855 250.994446 71.973 253.981064 1.547 263.96579 5.517 264.973785 5.426 265.981537 27.304001 266.989105 1.659 276.973907 6.13 278.989594 100.0 293.976746 84.803001 294.984711 2.949 313.122192 5.792 314.125397 6.937 323.015778 6.588 388.000885 3.292 398.211273 2.914 399.214294 21.000999 432.026703 40.813 477.084564 32.944 END IONS BEGIN IONS TITLE=CCMSLIB00010146015 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=MCE-DRUG NAME=Arbidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 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=3 SPECTRUMID=CCMSLIB00010146015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146015 SCANS=16291 46.065025 20.399 67.054367 1.635 68.049278 1.849 69.033417 1.997 84.044258 3.283 84.080605 4.104 96.044304 30.631001 97.047722 8.012 109.100998 2.08 124.111954 3.861 125.115395 2.276 134.095703 1.494 144.080933 3.796 152.106964 8.979 153.110428 5.066 157.052322 1.824 159.067947 2.941 172.075806 8.408 173.522552 2.891 173.528061 2.366 187.062988 9.113 192.138687 2.554 193.14183 2.424 215.058167 8.239 222.999496 9.215 235.145569 1.673 235.971451 5.74 236.148254 1.869 248.978882 4.482 249.987076 8.164 250.994507 71.973 253.98053 1.547 263.96582 5.517 264.97406 4.963 265.981781 27.304001 266.988892 1.659 276.97403 6.13 278.989685 100.0 293.976959 84.803001 294.984711 2.949 323.016113 2.946 388.000854 3.292 398.211456 2.914 399.214172 21.000999 432.026703 40.813 477.084564 32.944 END IONS BEGIN IONS TITLE=CCMSLIB00010146016 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=MCE-DRUG NAME=Arbidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 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=3 SPECTRUMID=CCMSLIB00010146016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146016 SCANS=16292 46.065117 20.399 67.054367 1.635 68.049278 1.849 69.033417 1.997 84.044258 3.283 84.080605 4.104 96.044304 30.631001 97.047722 8.012 109.100998 2.08 124.111954 3.861 125.115395 2.276 134.095703 1.494 144.080933 3.796 152.10701 8.979 153.110428 5.066 157.052322 1.824 159.067947 2.941 172.075806 8.408 173.522552 2.891 187.062988 9.113 192.138687 2.554 193.14183 2.424 215.058167 8.239 222.999496 9.215 235.145569 1.673 235.971451 5.74 236.148254 1.869 248.978882 4.482 249.987076 8.164 250.994507 71.973 253.98053 1.547 263.96582 5.517 264.97406 4.963 265.981781 27.304001 266.988892 1.659 276.97403 6.13 278.989685 100.0 293.97699 84.803001 294.984711 2.949 323.016296 2.875 END IONS BEGIN IONS TITLE=CCMSLIB00010146017 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=MCE-DRUG NAME=Arbidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 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=3 SPECTRUMID=CCMSLIB00010146017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146017 SCANS=16293 46.065002 22.337999 173.528061 5.999 323.016113 4.28 398.211395 7.391 399.214325 53.258999 432.026855 100.0 477.084625 83.547997 END IONS BEGIN IONS TITLE=CCMSLIB00010146018 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=MCE-DRUG NAME=Arbidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 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=3 SPECTRUMID=CCMSLIB00010146018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146018 SCANS=16294 46.064926 40.507 152.106781 4.58 293.976257 8.663 323.0159 7.218 388.000854 8.067 398.211517 5.683 399.213989 42.116001 432.026581 100.0 477.084229 18.344999 END IONS BEGIN IONS TITLE=CCMSLIB00010146019 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146019 SCANS=16295 42.033886 5.456 42.7738 0.246 43.017891 0.221 44.049522 0.964 46.23222 0.4 46.23476 0.268 46.248005 1.648 46.250671 1.329 51.022949 0.164 56.04948 2.102 57.044811 0.314 57.057281 0.165 58.065125 0.698 58.994976 0.771 63.022907 0.44 65.038536 1.092 68.049294 0.401 69.033516 0.301 70.028786 0.231 70.06086 0.213 70.065056 94.585999 70.068703 1.103 70.072029 1.376 72.080742 0.289 75.022881 0.169 76.030739 0.123 77.038528 0.285 78.046356 0.299 79.021126 0.381 79.054161 0.375 82.052505 0.221 82.065063 1.523 83.060318 0.482 84.055336 0.311 84.080704 0.34 87.022903 0.134 89.038521 2.324 90.046349 0.424 91.054176 3.15 92.057426 0.407 95.049088 1.375 97.075989 5.752 98.015022 0.148 98.083786 0.704 102.046333 0.737 103.054146 0.937 104.049339 0.135 104.061974 0.646 105.044693 0.256 105.057236 0.356 105.069839 0.728 106.065132 0.224 107.085457 0.837 108.089378 0.238 113.038536 0.279 114.046387 0.128 115.054176 12.643 116.049408 0.715 116.062004 0.605 117.057259 2.021 117.069733 0.528 118.065071 26.579 118.073074 0.487 119.049118 0.395 119.072968 2.428 119.085526 14.693 119.095619 0.275 120.081093 0.273 120.088882 7.94 126.046371 0.159 127.054207 0.337 128.049438 2.281 128.062088 0.394 129.010193 0.309 129.044632 0.335 129.05722 2.671 129.069901 1.259 130.065201 2.132 131.061951 0.234 131.072891 2.521 132.080765 2.392 133.077438 0.225 133.088547 2.58 135.080444 1.439 136.047882 0.22 136.08374 0.575 138.010315 0.355 138.037201 0.918 138.994537 1.556 139.02121 1.439 139.040451 0.412 139.05426 0.206 139.998016 0.561 140.024429 0.511 140.049423 0.812 141.057266 0.546 141.069672 0.279 142.065125 3.244 143.072922 13.06 143.075485 0.157 144.080795 4.752 145.064713 0.465 145.088593 1.104 146.060059 1.357 146.096466 7.613 148.075821 0.351 149.041565 0.22 149.713074 0.536 149.715744 0.55 149.718552 0.288 149.720917 0.17 150.037216 0.804 150.046371 0.376 151.039917 0.435 151.049789 0.215 152.062027 0.224 153.044632 0.129 153.057236 0.208 154.065063 1.007 155.060303 0.883 155.072983 0.206 156.068146 4.784 156.080826 2.455 157.075989 0.825 157.088699 2.384 158.083755 0.997 158.096863 0.971 159.091858 1.75 160.071564 0.132 160.075714 9.682 161.070969 0.522 161.107254 0.271 162.042038 0.126 163.032516 0.362 163.054214 0.131 164.039108 0.525 164.049515 0.192 164.057571 0.172 165.044464 0.277 166.065155 0.233 167.060425 0.364 167.073074 0.19 168.068237 0.723 168.080963 0.705 169.06488 0.231 169.076141 17.209 170.060074 0.201 170.068161 0.131 170.071396 0.356 170.083954 2.706 170.096725 1.502 171.058136 0.432 171.083176 0.186 171.091843 100.0 171.100388 0.214 171.104935 1.474 171.118622 0.671 171.126282 0.644 172.075821 0.884 172.099594 1.89 172.112854 0.407 173.107681 0.882 173.516083 0.309 173.518173 0.351 173.521423 0.425 173.52449 0.435 173.526093 0.324 173.527435 0.416 173.533997 0.246 175.062759 0.239 175.086975 0.563 177.048416 1.06 177.065552 0.13 177.102463 0.313 178.051666 0.796 178.060776 0.199 178.065201 0.155 179.060532 0.57 180.080704 0.549 181.042877 0.477 181.076096 1.73 181.088654 0.236 182.046402 0.271 182.08403 1.508 183.091949 28.695 184.086975 0.146 184.099747 3.66 184.116898 0.239 185.107651 15.975 187.123276 0.573 189.052994 0.127 189.102448 33.703999 190.065033 0.2 190.073135 0.136 191.059998 0.115 191.068451 0.221 192.068222 0.172 193.076187 0.226 194.084015 0.192 195.091797 1.328 196.086975 1.201 196.099747 1.22 197.024994 0.176 197.092316 0.509 197.094849 0.171 197.107559 35.241001 198.102509 0.605 199.123322 6.531 200.119217 0.241 201.102676 1.004 202.134369 0.466 203.118362 0.639 204.059204 0.772 204.076141 0.12 205.064392 0.893 205.07637 0.136 205.084183 0.144 206.068268 0.281 206.079453 0.255 208.626083 0.261 209.107758 1.16 210.102615 0.42 211.123428 2.072 212.118668 2.423 213.103119 0.374 214.953461 0.443 215.118622 10.6 215.957092 0.403 218.075302 2.393 219.078217 2.95 223.123856 0.312 224.118805 0.836 225.126556 18.58 226.134338 4.628 227.118927 0.566 227.142197 16.250999 228.150055 3.657 232.145157 4.002 237.048553 0.158 237.057281 0.348 238.051575 0.21 238.057022 2.599 238.13443 0.829 239.059906 4.335 239.141968 0.481 240.042969 0.221 240.067322 0.517 240.09256 0.621 240.120041 0.278 240.128052 0.97 240.135315 0.24 240.150101 99.514999 241.156311 0.459 244.145233 2.873 246.070435 1.598 247.018509 0.292 247.073059 1.963 258.001892 0.292 258.161194 0.547 259.005615 0.364 272.029694 0.494 273.030396 2.266 274.028564 2.373 287.050995 0.601 288.056519 1.739 288.132599 0.361 289.055939 1.043 290.060211 2.435 291.037537 0.421 291.044739 0.323 292.038055 0.886 292.073792 0.632 293.080627 0.261 300.042725 0.73 301.031372 0.275 301.035004 0.504 301.065308 0.878 306.090881 0.585 307.097137 0.972 313.052612 0.446 313.055847 0.263 314.057892 0.663 315.05545 1.015 316.061279 0.32 327.04657 0.352 328.041138 0.428 328.049225 1.43 328.0755 0.657 341.066162 2.301 342.066925 10.393 343.073151 11.72 344.067932 0.878 356.081482 2.38 373.202789 0.426 383.07309 0.369 384.076111 7.385 385.070831 0.411 416.102539 20.733 416.244354 82.587997 416.347595 0.403 416.375641 0.575 417.096924 1.185 END IONS BEGIN IONS TITLE=CCMSLIB00010146020 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146020 SCANS=16296 42.033882 4.452 42.7738 0.246 43.017891 0.221 44.049522 0.964 46.23222 0.4 46.23476 0.268 46.248005 1.648 46.250671 1.329 56.049469 2.102 57.044811 0.314 58.065128 0.698 58.994976 0.771 68.049294 0.401 69.033516 0.301 70.028786 0.231 70.06086 0.213 70.065041 94.585999 70.069092 1.103 70.072029 1.376 72.08075 0.289 79.021126 0.381 79.054184 0.375 82.065048 1.523 83.060287 0.482 84.055336 0.311 84.080704 0.34 91.054199 2.583 92.057426 0.407 97.075989 5.752 98.083755 0.704 103.054047 0.331 105.069847 0.728 106.065216 0.224 107.085457 0.837 108.089378 0.238 115.054565 0.309 117.057304 2.021 117.069641 0.528 118.065071 26.579 118.073074 0.487 119.073067 2.428 119.085526 14.693 119.095619 0.275 120.081306 0.273 120.088882 7.94 128.062515 0.247 129.010193 0.309 129.069901 1.259 130.065277 2.132 131.061951 0.234 131.072876 2.521 132.080856 1.323 133.077438 0.225 133.088562 2.58 135.080444 1.439 136.047882 0.22 136.08374 0.575 138.010315 0.355 138.037201 0.918 138.994537 1.556 139.02121 1.439 139.040451 0.412 139.998016 0.561 140.024429 0.511 141.069672 0.279 142.06546 0.657 143.073044 1.302 144.080917 4.752 145.088593 1.104 146.060364 0.36 146.096481 7.613 148.075821 0.351 149.041565 0.22 149.71257 0.536 150.037216 0.804 151.039917 0.435 156.067917 0.321 156.080856 2.455 157.075912 0.304 157.08873 2.384 158.08374 0.997 158.096863 0.971 159.091888 1.75 160.07579 3.004 161.070969 0.522 161.107254 0.271 163.032516 0.362 164.039108 0.525 165.044464 0.277 168.081116 0.705 169.076202 17.209 170.084015 2.337 170.097107 1.502 171.058136 0.432 171.091888 100.0 171.104935 1.474 171.118622 0.671 171.126282 0.644 172.075851 0.884 172.099594 1.89 172.11319 0.407 173.107712 0.882 173.516083 0.309 173.518173 0.351 173.520935 0.425 173.528107 0.416 173.533997 0.246 175.086975 0.563 177.048416 1.06 177.102463 0.313 178.051666 0.796 180.080276 0.23 181.042877 0.477 181.075958 0.253 182.046402 0.271 182.084167 1.496 183.09198 28.695 184.099747 3.66 184.116898 0.239 185.107681 15.975 187.123276 0.573 189.102554 33.703999 195.092041 0.919 196.100067 1.22 197.092316 0.509 197.107681 35.241001 198.102402 0.605 199.123367 6.531 200.119217 0.241 201.102676 1.004 202.134369 0.466 203.118362 0.639 204.059204 0.772 205.064392 0.893 206.068268 0.281 208.626083 0.261 209.107849 1.16 210.102356 0.363 211.123428 2.072 212.118744 2.423 213.103119 0.374 214.953461 0.443 215.118622 10.6 215.957092 0.403 218.075302 2.393 219.078217 2.95 223.123856 0.312 224.118927 0.836 225.126602 18.58 226.134476 4.628 227.119583 0.566 227.142319 16.250999 228.150192 3.657 232.145157 4.002 237.058289 0.348 238.057022 2.599 238.13443 0.829 239.059921 4.335 239.141983 0.481 240.042969 0.221 240.067322 0.517 240.09256 0.621 240.120041 0.278 240.128052 0.97 240.150238 99.514999 241.156311 0.459 244.145233 2.873 246.070435 1.598 247.018509 0.292 247.073059 1.963 258.001892 0.292 258.161194 0.547 259.005615 0.364 272.029694 0.494 273.030396 2.266 274.028564 2.373 287.050995 0.601 288.056519 1.739 288.132599 0.361 289.055939 1.043 290.060211 2.435 291.037537 0.421 291.044739 0.323 292.038055 0.886 292.073792 0.632 293.080627 0.261 300.042725 0.73 301.031372 0.275 301.035004 0.504 301.065308 0.878 306.090881 0.585 307.097137 0.972 313.052612 0.446 313.055847 0.263 314.057892 0.663 315.05545 1.015 316.061279 0.32 327.04657 0.352 328.041138 0.428 328.049225 1.43 328.0755 0.657 341.066162 2.301 342.066925 10.393 343.073151 11.72 344.067932 0.878 356.081482 2.38 373.202789 0.426 383.07309 0.369 384.076111 7.385 385.070831 0.411 416.102539 20.733 416.244354 82.587997 416.347595 0.403 416.375641 0.575 417.096924 1.185 END IONS BEGIN IONS TITLE=CCMSLIB00010146021 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146021 SCANS=16297 42.033871 4.452 42.7738 0.246 43.017891 0.221 44.049484 0.964 56.049446 2.102 57.044811 0.314 58.065067 0.698 58.994976 0.771 68.049294 0.401 69.033592 0.269 70.028786 0.231 70.06501 94.585999 70.069122 0.994 70.072037 1.376 72.08075 0.289 79.021057 0.376 79.054184 0.375 82.065002 1.523 83.060287 0.482 84.055336 0.311 84.080704 0.34 91.054176 2.583 92.057426 0.407 97.075935 5.752 98.083679 0.704 103.054047 0.331 105.069763 0.728 106.065216 0.224 107.085388 0.837 108.089256 0.236 115.054565 0.309 117.057259 2.021 117.069641 0.528 118.065033 26.579 118.073074 0.487 119.072975 2.428 119.085464 7.019 119.095619 0.275 120.081306 0.273 120.088882 3.687 128.062515 0.247 129.010193 0.309 129.069885 1.259 130.065231 2.132 131.061951 0.234 131.072891 2.521 132.080826 1.323 133.077438 0.225 133.088531 2.58 135.080521 0.222 136.047882 0.22 138.010315 0.355 138.037048 0.918 138.994446 1.556 139.021088 1.439 139.040207 0.412 139.998016 0.561 140.024185 0.511 141.069672 0.279 142.06546 0.657 143.072906 1.302 144.080856 4.752 145.088654 1.104 146.059998 0.36 146.09639 7.613 148.075821 0.351 149.041565 0.22 150.037216 0.804 151.039917 0.435 156.067917 0.321 156.080811 2.455 157.075912 0.304 157.088654 2.384 158.08374 0.997 158.096848 0.971 159.091751 1.75 160.075775 3.004 161.070892 0.522 163.032516 0.362 164.039108 0.525 165.044464 0.277 168.081116 0.705 169.076157 17.209 170.083954 2.337 170.097137 1.502 171.091782 100.0 171.104935 1.474 171.118622 0.671 171.126282 0.644 172.075623 0.884 172.099594 1.89 172.112869 0.304 173.107635 0.882 173.520325 0.353 173.528107 0.416 175.087189 0.519 177.04834 1.06 177.102005 0.267 178.051529 0.796 180.080276 0.23 181.042877 0.477 181.075958 0.253 182.046402 0.271 182.084106 1.496 183.091843 28.695 184.09964 3.66 184.116898 0.239 185.107544 15.845 189.102402 27.969999 195.092041 0.919 196.099915 1.22 197.107529 35.241001 198.102402 0.605 199.123123 4.947 201.102417 0.866 203.118027 0.473 204.058914 0.772 205.064362 0.893 206.068268 0.281 209.107697 1.16 210.102356 0.363 211.12323 1.749 212.118484 2.423 213.102951 0.29 214.953156 0.267 215.118164 3.026 215.956924 0.245 218.075043 2.393 219.077957 2.692 224.11879 0.836 225.12645 18.58 226.134262 4.529 227.119019 0.417 227.142044 8.047 228.149979 1.71 232.144363 0.72 237.058289 0.348 238.056915 2.599 238.134109 0.746 239.05986 4.335 239.141556 0.467 240.042969 0.221 240.067322 0.517 240.149872 16.101 244.144836 0.979 246.06987 0.447 247.018509 0.292 247.07283 0.522 258.001892 0.292 259.005615 0.364 272.029694 0.494 273.030365 2.266 274.028564 2.373 287.050995 0.601 288.056366 1.739 288.132599 0.361 289.055084 0.985 290.059906 2.435 291.037537 0.421 292.038544 0.886 292.073792 0.632 293.080627 0.261 300.042725 0.73 301.035004 0.504 301.065002 0.878 306.089905 0.585 307.096191 0.511 313.052612 0.446 314.058228 0.663 315.054749 0.633 327.04657 0.352 328.049225 1.43 341.064819 0.777 342.066223 4.173 343.072479 5.035 344.066071 0.35 356.080841 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010146022 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146022 SCANS=16298 46.23222 0.485 46.23476 0.324 46.248005 1.995 46.250671 1.609 69.033432 0.304 70.06514 0.797 79.021072 0.461 119.085464 17.791 120.088806 9.614 135.080338 1.743 136.083694 0.696 149.71257 0.649 171.09166 0.854 173.518173 0.425 185.107147 0.559 189.102417 1.169 197.107315 0.357 208.626083 0.316 214.95314 0.31 215.11853 0.403 215.956635 0.386 227.141953 0.52 228.149567 0.394 232.144836 0.639 240.149719 15.412 247.072235 0.417 341.066772 0.578 342.066833 1.521 343.072754 3.546 356.08075 1.08 383.07309 0.447 384.075928 8.942 385.070831 0.498 416.102539 25.104 416.244232 100.0 416.347595 0.488 416.375641 0.696 417.096924 1.434 END IONS BEGIN IONS TITLE=CCMSLIB00010146023 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146023 SCANS=16299 42.033913 1.763 44.049618 0.392 56.04953 0.766 58.065208 0.531 69.033524 0.303 70.06086 0.214 70.065086 76.980003 70.069061 1.108 70.072014 0.834 79.021263 0.33 82.065178 0.59 91.054298 0.575 97.076057 3.653 98.083923 0.303 105.070068 0.27 107.085541 0.723 108.0895 0.24 117.057571 0.32 118.065193 8.849 119.073616 0.411 119.085686 8.534 120.089005 5.221 129.069977 0.368 130.065399 0.767 131.072784 0.348 132.080994 0.286 133.088776 0.334 135.080704 0.579 136.083832 0.267 138.037399 0.672 138.994659 1.035 139.021484 0.629 139.040756 0.337 139.998016 0.527 140.024796 0.336 143.073669 0.28 144.081055 1.894 145.088379 0.345 146.060867 0.255 146.096619 4.188 156.080978 1.022 157.088943 0.859 158.096893 0.345 159.092072 1.423 160.075912 0.286 161.071091 0.38 161.107254 0.272 169.076462 3.173 170.084244 0.613 170.097031 0.727 171.058136 0.434 171.092041 65.914001 172.076111 0.77 172.099609 1.192 172.113434 0.409 173.107803 0.699 173.516083 0.311 173.521454 0.427 173.533997 0.247 175.086792 0.565 177.048615 0.379 177.102844 0.314 178.052094 0.253 182.084335 0.466 183.092209 15.941 184.099945 1.949 185.107819 16.052999 187.123276 0.575 189.102692 33.868 196.100525 0.421 197.092316 0.512 197.107849 32.988998 199.12355 6.563 200.119217 0.242 201.10289 1.009 202.134369 0.469 203.118622 0.642 204.059799 0.371 205.064438 0.416 209.108078 0.72 211.123596 2.082 212.119141 1.664 213.103256 0.376 214.953827 0.445 215.118759 10.651 215.957565 0.405 218.075577 2.225 219.078461 2.964 223.123856 0.314 224.119293 0.332 225.126801 15.577 226.134689 4.651 227.12001 0.569 227.142471 16.33 228.150345 3.675 232.14534 4.021 238.058136 0.253 238.134705 0.833 239.060287 0.656 239.142395 0.483 240.09256 0.624 240.120041 0.28 240.128052 0.975 240.15036 100.0 241.156311 0.461 244.14537 2.887 246.070587 1.606 247.073273 1.973 258.161194 0.549 273.030701 0.324 288.057312 0.345 289.056732 1.048 290.060547 2.116 291.044739 0.324 292.036835 0.365 301.031372 0.277 301.066284 0.278 306.092133 0.451 307.097626 0.977 313.055847 0.264 314.057587 0.666 315.055908 1.02 316.061279 0.322 328.041138 0.43 328.0755 0.66 341.066467 2.313 342.06723 10.444 343.073517 11.777 344.068695 0.882 356.081909 2.392 373.202789 0.428 384.077057 1.385 416.246185 5.747 END IONS BEGIN IONS TITLE=CCMSLIB00010146024 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146024 SCANS=16300 42.033878 4.452 42.7738 0.246 43.017891 0.221 44.049484 0.964 56.049446 2.102 57.044811 0.314 58.065067 0.698 58.994976 0.771 68.049294 0.401 69.033592 0.269 70.028786 0.231 70.065018 94.585999 70.069122 0.994 70.072037 1.376 70.073914 0.872 72.08075 0.289 79.02121 0.341 79.054184 0.375 82.065002 1.523 83.060287 0.482 84.055336 0.311 84.080704 0.34 91.054176 2.583 92.057426 0.407 97.075943 5.752 98.083679 0.704 103.054047 0.331 105.069763 0.728 106.065216 0.224 107.085388 0.837 108.089256 0.236 115.054565 0.309 117.057259 2.021 117.069641 0.528 118.065041 26.579 118.073074 0.487 119.072975 2.428 119.085464 7.019 119.095619 0.275 120.081306 0.273 120.088882 3.687 128.062515 0.247 129.010193 0.309 129.069885 1.259 130.065231 2.132 131.061951 0.234 131.072891 2.521 132.080826 1.323 133.077438 0.225 133.088531 2.58 135.080521 0.222 136.047882 0.22 138.010315 0.355 138.037048 0.918 138.994446 1.556 139.021088 1.439 139.040207 0.412 139.998016 0.561 140.024185 0.511 141.069672 0.279 142.06546 0.657 143.072906 1.302 144.080856 4.752 145.088654 1.104 146.059998 0.36 146.096405 7.613 148.075821 0.351 149.041565 0.22 150.037216 0.804 151.039917 0.435 156.067917 0.321 156.080811 2.455 157.075912 0.304 157.088654 2.384 158.08374 0.997 158.096848 0.971 159.091751 1.75 160.075775 3.004 161.070892 0.522 163.032516 0.362 164.039108 0.525 165.044464 0.277 168.081116 0.705 169.076157 17.209 170.083954 2.337 170.097137 1.502 171.091782 100.0 171.104935 1.474 171.118622 0.671 171.126282 0.644 172.075623 0.884 172.099594 1.89 172.112869 0.304 173.107635 0.882 173.528107 0.416 175.087189 0.519 177.04834 1.06 177.102005 0.267 178.051529 0.796 180.080276 0.23 181.042877 0.477 181.075958 0.253 182.046402 0.271 182.084106 1.496 183.091843 28.695 184.099625 3.66 184.116898 0.239 185.107544 15.845 189.102386 27.969999 195.092041 0.919 196.099915 1.22 197.107529 35.241001 198.102402 0.605 199.123108 4.947 201.102417 0.866 203.118027 0.473 204.058914 0.772 205.064362 0.893 206.068268 0.281 209.107697 1.16 210.102356 0.363 211.12323 1.749 212.118484 2.423 213.102951 0.29 214.953156 0.267 215.118164 3.026 215.956924 0.245 218.075043 2.393 219.077957 2.692 224.11879 0.836 225.126434 18.58 226.134262 4.529 227.119019 0.417 227.142014 8.047 228.149979 1.71 232.144363 0.72 237.058289 0.348 238.056915 2.599 238.134109 0.746 239.05986 4.335 239.141556 0.467 240.042969 0.221 240.067322 0.517 240.149841 16.101 244.144836 0.979 246.06987 0.447 247.018509 0.292 247.07283 0.522 258.001892 0.292 259.005615 0.364 272.029694 0.494 273.030365 2.266 274.028564 2.373 287.050995 0.601 288.056366 1.739 288.132599 0.361 289.055084 0.985 290.059906 2.435 291.037537 0.421 292.038544 0.886 292.073792 0.632 293.080627 0.261 300.042725 0.73 301.035004 0.504 301.065002 0.878 306.089905 0.585 307.096191 0.511 313.052612 0.446 314.058228 0.663 315.054749 0.633 327.04657 0.352 328.049225 1.43 341.064819 0.777 342.066223 4.173 343.072479 5.035 344.066071 0.35 356.080841 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010146025 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146025 SCANS=16301 46.23222 0.485 46.23476 0.324 46.248005 1.995 46.250671 1.609 69.033432 0.304 70.06514 0.797 79.021072 0.461 119.085472 17.791 120.088806 9.614 135.080338 1.743 136.083694 0.696 149.71257 0.649 171.09166 0.854 173.518173 0.425 185.107147 0.559 189.102417 1.169 197.107315 0.357 208.626083 0.316 214.95314 0.31 215.11853 0.403 215.956635 0.386 227.141953 0.52 228.149567 0.394 232.144836 0.639 240.149719 15.412 247.072235 0.417 341.066772 0.578 342.066833 1.521 343.072754 3.546 356.08075 1.08 383.07309 0.447 384.075928 8.942 385.070831 0.498 416.102509 25.104 416.244232 100.0 416.347595 0.488 416.375641 0.696 417.096924 1.434 END IONS BEGIN IONS TITLE=CCMSLIB00010146026 PEPMASS=416.244 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=MCE-DRUG NAME=GSK163090 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146026 SCANS=16302 42.033913 1.763 44.049618 0.392 56.04953 0.766 58.065208 0.531 69.033524 0.303 70.065094 76.980003 70.069061 1.108 70.072014 0.834 70.073997 0.649 79.021622 0.259 82.065178 0.59 91.054298 0.575 97.07605 3.653 98.083923 0.303 105.070068 0.27 107.085541 0.723 108.0895 0.24 117.057571 0.32 118.065208 8.849 119.073616 0.411 119.085693 8.534 120.088997 5.221 129.069977 0.368 130.065399 0.767 131.072784 0.348 132.080994 0.286 133.088776 0.334 135.080704 0.579 136.083832 0.267 138.037399 0.672 138.994659 1.035 139.021484 0.629 139.040756 0.337 139.998016 0.527 140.024796 0.336 143.073669 0.28 144.081055 1.894 145.088379 0.345 146.060867 0.255 146.096619 4.188 156.080978 1.022 157.088943 0.859 158.096893 0.345 159.092072 1.423 160.075912 0.286 161.071091 0.38 161.107254 0.272 169.076538 3.173 170.084244 0.613 170.097031 0.727 171.058136 0.434 171.092072 65.914001 172.076111 0.77 172.099609 1.192 172.113434 0.409 173.107803 0.699 173.521454 0.427 175.086792 0.565 177.048615 0.379 177.102844 0.314 178.052094 0.253 182.084335 0.466 183.092255 15.941 184.099945 1.949 185.10788 16.052999 187.123276 0.575 189.102737 33.868 196.100525 0.421 197.092316 0.512 197.107895 32.988998 199.123566 6.563 200.119217 0.242 201.10289 1.009 202.134369 0.469 203.118622 0.642 204.059799 0.371 205.064438 0.416 209.108078 0.72 211.123596 2.082 212.119141 1.664 213.103256 0.376 214.953827 0.445 215.11879 10.651 215.957565 0.405 218.075577 2.225 219.078461 2.964 223.123856 0.314 224.119293 0.332 225.126846 15.577 226.134781 4.651 227.12001 0.569 227.142517 16.33 228.150345 3.675 232.14534 4.021 238.058136 0.253 238.134705 0.833 239.060287 0.656 239.142395 0.483 240.09256 0.624 240.120041 0.28 240.128052 0.975 240.150421 100.0 241.156311 0.461 244.14537 2.887 246.070587 1.606 247.073273 1.973 258.161194 0.549 273.030701 0.324 288.057312 0.345 289.056732 1.048 290.060547 2.116 291.044739 0.324 292.036835 0.365 301.031372 0.277 301.066284 0.278 306.092133 0.451 307.097626 0.977 313.055847 0.264 314.057587 0.666 315.055908 1.02 316.061279 0.322 328.041138 0.43 328.0755 0.66 341.066467 2.313 342.067261 10.444 343.073578 11.777 344.068695 0.882 356.081909 2.392 373.202789 0.428 384.077057 1.385 416.246155 5.747 END IONS BEGIN IONS TITLE=CCMSLIB00010146027 PEPMASS=188.082 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=MCE-DRUG NAME=Amrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(-c2ccncc2)c[nH]c1=O INCHI=InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) INCHIAUX=RNLQIBCLLYYYFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146027 SCANS=16303 40.021843 0.109 42.03392 0.13 45.987133 0.15 50.015209 0.394 51.023014 10.343 52.018269 0.125 52.030849 0.671 53.03867 1.064 54.033901 0.403 61.010506 0.515 62.01519 0.151 62.018551 0.214 62.989792 0.954 63.022984 0.794 63.927536 0.206 64.018158 0.181 64.030853 0.117 65.038635 1.259 66.046463 0.286 67.04171 1.522 75.022987 0.214 76.018219 0.116 77.038628 6.513 78.013245 0.389 78.033882 3.929 78.046463 0.822 79.02092 0.362 79.04171 6.359 79.054276 3.869 80.049484 2.37 81.044685 0.5 88.018257 0.219 88.030823 0.345 89.038643 3.979 90.03392 0.18 90.046478 0.779 91.041718 0.959 91.05423 1.993 92.049545 0.867 93.044815 0.395 93.05735 2.279 94.05265 0.146 95.049232 5.718 95.060432 0.343 96.044464 4.583 102.03392 0.244 104.049538 28.136 104.053658 0.277 105.0448 1.799 105.057381 2.072 106.065216 26.889999 106.069427 0.263 106.073509 0.201 107.049225 0.309 107.060387 0.784 114.033936 0.929 115.041771 0.636 116.049538 3.614 117.044861 0.216 117.048157 0.152 117.057373 4.243 118.052658 5.034 118.065125 1.264 119.060432 0.885 120.044464 0.217 122.060135 0.126 124.075798 0.272 129.044846 0.25 130.040054 0.118 131.054626 0.113 131.060501 29.601999 131.062759 0.376 131.066269 0.233 132.044525 0.253 132.062393 0.117 132.068344 30.627001 132.070709 0.387 132.074127 0.22 133.052353 0.252 133.070099 0.499 133.076141 100.0 133.078522 0.679 133.082077 0.703 133.085434 0.189 133.088837 0.093 134.057266 0.112 134.06015 5.38 135.055496 0.201 141.9422 0.204 142.052734 1.511 143.060501 2.915 144.044357 0.54 144.055893 0.403 144.068527 0.306 145.076035 0.288 149.714355 0.385 157.06366 0.105 158.071457 1.675 159.055603 0.168 159.0793 6.123 159.952255 0.251 160.063431 1.169 160.077148 0.116 160.079254 0.263 160.087097 50.693001 160.094971 0.313 161.071136 1.83 170.071808 0.2 171.055786 0.534 173.523163 0.237 188.082169 6.394 END IONS BEGIN IONS TITLE=CCMSLIB00010146028 PEPMASS=188.082 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=MCE-DRUG NAME=Amrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(-c2ccncc2)c[nH]c1=O INCHI=InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) INCHIAUX=RNLQIBCLLYYYFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146028 SCANS=16304 45.987133 0.654 61.010506 2.238 62.018551 0.929 62.989792 4.146 63.927589 0.896 78.013245 1.689 79.02092 1.571 79.041481 1.736 79.054108 1.501 80.049355 10.3 81.044624 2.173 89.038452 2.405 91.054092 4.821 92.049553 1.44 93.05722 5.826 104.049446 16.948 105.044571 1.927 105.057182 0.983 106.065086 22.681 106.073509 0.872 107.060257 3.407 116.049438 15.707 117.048157 0.66 117.057289 12.301 118.052605 4.68 118.065056 5.491 119.060379 3.847 131.060425 13.33 132.068222 21.087999 133.07605 100.0 134.060089 13.771 141.9422 0.887 142.052689 4.469 143.060486 12.667 144.044357 2.346 144.055954 1.749 144.068604 1.329 145.076035 1.252 149.71376 1.672 158.071411 2.412 159.07933 6.539 160.063339 0.821 160.087173 43.650002 161.071121 2.291 170.072052 0.87 171.055786 2.322 173.523163 1.029 188.082169 27.788 END IONS BEGIN IONS TITLE=CCMSLIB00010146029 PEPMASS=188.082 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=MCE-DRUG NAME=Amrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(-c2ccncc2)c[nH]c1=O INCHI=InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) INCHIAUX=RNLQIBCLLYYYFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146029 SCANS=16305 61.010368 3.888 79.02092 5.655 149.714676 5.382 188.082092 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146030 PEPMASS=188.082 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=MCE-DRUG NAME=Amrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(-c2ccncc2)c[nH]c1=O INCHI=InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) INCHIAUX=RNLQIBCLLYYYFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146030 SCANS=16306 45.987133 0.654 61.010574 2.238 62.018551 0.929 62.989792 4.146 63.927589 0.896 78.013245 1.689 79.041481 1.736 79.054108 1.501 80.049355 10.3 81.044624 2.173 89.038452 2.405 91.054092 4.821 92.049553 1.44 93.05722 5.826 104.049446 16.948 105.044571 1.927 105.057182 0.983 106.065086 22.681 106.073509 0.872 107.060257 3.407 116.049438 15.707 117.048157 0.66 117.057289 12.301 118.052605 4.68 118.065056 5.491 119.060379 3.847 131.060425 13.33 132.068222 21.087999 133.07605 100.0 134.060089 13.771 141.9422 0.887 142.052689 4.469 143.060486 12.667 144.044357 2.346 144.055954 1.749 144.068604 1.329 145.076035 1.252 149.712936 1.672 158.071411 2.412 159.07933 6.539 160.063339 0.821 160.087173 43.650002 161.071121 2.291 170.072052 0.87 171.055786 2.322 173.523163 1.029 188.082291 14.85 END IONS BEGIN IONS TITLE=CCMSLIB00010146031 PEPMASS=188.082 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=MCE-DRUG NAME=Amrinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc(-c2ccncc2)c[nH]c1=O INCHI=InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) INCHIAUX=RNLQIBCLLYYYFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146031 SCANS=16307 45.987133 0.654 61.010593 2.238 62.018551 0.929 62.989777 4.146 63.927589 0.896 78.013245 1.689 79.041481 1.736 79.054108 1.501 80.049347 10.3 81.044624 2.173 89.038452 2.405 91.054092 4.821 92.049553 1.44 93.05722 5.826 104.049446 16.948 105.044571 1.927 105.057182 0.983 106.065086 22.681 106.073509 0.872 107.060257 3.407 116.049461 15.707 117.048157 0.66 117.057289 12.301 118.052605 4.68 118.065056 5.491 119.060379 3.847 131.06044 13.33 132.068237 21.087999 133.07605 100.0 134.060089 13.771 141.9422 0.887 142.052689 4.469 143.060486 12.667 144.044357 2.346 144.055954 1.749 144.068604 1.329 145.076035 1.252 158.071411 2.412 159.07933 6.539 160.063339 0.821 160.087173 43.650002 161.071121 2.291 170.072052 0.87 171.055786 2.322 173.523163 1.029 188.082291 14.85 END IONS BEGIN IONS TITLE=CCMSLIB00010146032 PEPMASS=256.004 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=MCE-DRUG NAME=Anagrelide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 INCHI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) INCHIAUX=OTBXOEAOVRKTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146032 SCANS=16308 49.745098 0.193 50.015217 0.112 51.023029 0.351 53.00227 0.14 55.029182 1.136 61.979263 3.072 62.015186 0.195 62.018486 0.26 63.022987 0.713 65.038628 0.136 68.013153 0.15 72.984001 0.258 74.015144 2.285 75.010498 0.111 75.022972 2.191 76.018227 0.546 77.997498 0.225 78.033875 0.168 84.984009 0.655 86.963272 2.266 88.030815 0.366 89.038635 11.663 90.033897 0.397 91.041733 0.276 92.025757 0.124 92.049583 0.333 96.044426 0.206 96.9841 0.118 98.999672 0.539 99.010429 1.036 100.007607 0.176 100.018242 18.000999 100.02121 0.255 101.026131 0.286 102.03389 2.096 103.041885 0.122 106.945137 0.247 108.984047 6.746 109.028442 0.136 109.979271 0.234 109.99189 0.239 110.036331 0.132 110.999634 0.229 111.994957 0.222 112.00753 0.23 114.033951 0.431 115.041748 0.583 116.049561 1.678 118.028816 4.906 119.036766 0.134 120.044495 2.04 120.9608 0.165 121.039719 0.11 122.999702 0.368 123.994881 0.17 124.007538 2.454 126.010605 1.177 126.994629 0.887 127.029182 0.848 128.002441 1.043 128.037003 0.316 129.010345 0.494 129.04483 4.802 130.005554 0.279 130.0401 2.329 132.960663 0.12 133.052429 0.145 134.060196 0.533 134.963776 0.156 135.991943 0.115 135.994995 4.399 136.00766 0.117 136.039536 0.148 137.002823 14.519 137.005203 0.128 138.010712 2.61 139.005875 0.446 144.960785 1.272 145.005203 0.298 145.03978 0.275 146.976562 0.148 149.701218 0.258 149.706375 0.272 149.710602 0.134 149.714142 0.526 149.717377 0.34 149.720352 0.153 149.725128 0.322 149.730362 0.135 151.018524 22.974001 154.005554 5.022 155.000748 0.411 155.035324 0.597 156.960831 0.261 158.963959 0.305 158.976532 0.475 162.971405 2.167 163.005966 2.709 163.966599 0.204 164.001205 12.235 164.013824 2.817 170.963989 0.17 171.963135 0.175 171.971802 26.945 172.967133 8.975 173.523392 0.463 173.52562 0.428 173.987518 0.489 181.0168 0.142 185.019226 0.123 185.968781 0.147 185.987503 3.695 189.982376 0.242 196.967026 0.254 198.939606 0.376 198.968842 0.243 198.97168 0.754 198.974152 0.442 198.982758 100.0 198.991257 0.457 198.993515 0.482 198.996902 0.177 199.025864 0.41 199.966995 0.278 227.982605 0.227 228.009445 32.838001 228.022339 0.198 246.020569 0.329 255.941772 0.341 256.004364 50.827999 256.068115 0.406 END IONS BEGIN IONS TITLE=CCMSLIB00010146033 PEPMASS=256.004 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=MCE-DRUG NAME=Anagrelide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 INCHI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) INCHIAUX=OTBXOEAOVRKTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146033 SCANS=16309 62.018486 0.446 137.003143 0.691 138.011185 0.626 151.018509 10.977 154.0056 0.467 163.00592 0.9 164.001144 1.098 164.014023 0.949 171.971954 11.016 172.967133 1.343 173.52623 0.733 173.987335 0.381 185.968781 0.252 185.987625 4.578 198.939606 0.645 198.982819 100.0 199.025864 0.702 227.982605 0.389 228.009705 34.666 246.020569 0.565 255.941772 0.585 256.004364 87.153999 256.068115 0.695 END IONS BEGIN IONS TITLE=CCMSLIB00010146034 PEPMASS=256.004 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=MCE-DRUG NAME=Anagrelide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 INCHI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) INCHIAUX=OTBXOEAOVRKTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146034 SCANS=16310 137.003143 0.691 138.011185 0.626 151.018585 10.977 154.0056 0.467 163.00592 0.9 164.001144 1.098 164.014023 0.949 171.971954 11.016 172.967133 1.343 173.987335 0.381 185.987564 1.405 198.982788 100.0 199.025864 0.702 228.009644 4.609 END IONS BEGIN IONS TITLE=CCMSLIB00010146035 PEPMASS=256.004 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=MCE-DRUG NAME=Anagrelide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 INCHI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) INCHIAUX=OTBXOEAOVRKTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146035 SCANS=16311 173.526398 0.841 185.987823 0.714 198.98317 4.897 228.009659 38.999001 246.020569 0.648 255.941772 0.672 256.004364 100.0 256.068115 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010146036 PEPMASS=256.004 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=MCE-DRUG NAME=Anagrelide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 INCHI=InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) INCHIAUX=OTBXOEAOVRKTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146036 SCANS=16312 62.018486 0.495 151.018417 9.799 171.971924 1.179 173.525848 0.376 185.968781 0.279 185.987625 5.076 198.939606 0.715 198.982819 100.0 227.982605 0.432 228.00975 38.435001 256.00473 4.102 END IONS BEGIN IONS TITLE=CCMSLIB00010146037 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146037 SCANS=16313 42.033691 4.648 42.035812 0.282 44.049255 0.441 51.02301 0.116 55.041729 0.18 56.04916 0.699 58.064941 3.339 60.277306 0.107 61.010456 0.292 65.038628 0.283 69.044708 0.558 70.064888 0.72 72.080437 1.078 78.033905 0.157 79.041451 0.634 80.049187 0.421 81.044739 0.238 81.057129 1.127 82.052444 0.403 82.064796 0.881 84.080521 7.751 92.036934 0.142 92.049255 0.259 93.056915 0.447 96.044426 0.162 103.041687 0.492 104.04924 0.35 105.04493 0.119 107.060219 1.399 108.055649 0.103 108.068031 3.007 111.044128 0.141 118.052628 0.315 119.036766 0.218 119.060219 0.568 120.044258 1.074 128.037094 0.116 129.04483 0.612 130.04007 0.204 130.052673 0.531 131.060562 0.24 136.087067 0.351 141.044998 0.138 142.05278 0.232 143.047928 1.712 143.060471 0.173 144.044525 0.57 144.055725 0.237 145.039734 0.399 145.052322 0.845 146.047867 0.219 147.055542 0.48 148.087006 0.24 149.704132 0.153 149.70845 0.112 149.712845 0.209 149.715652 0.504 149.717667 0.428 149.720947 0.26 149.724014 0.113 154.040039 0.278 155.060501 0.132 156.055771 0.55 157.039795 0.926 157.06369 0.161 158.047607 1.885 159.055481 0.346 160.063492 0.428 168.055832 0.143 169.051117 0.267 170.059158 0.109 170.071533 0.678 171.055557 0.943 171.066803 0.163 171.079239 0.107 172.050842 0.278 172.063522 0.225 173.071487 0.27 173.521088 0.238 173.523666 0.297 173.525803 0.227 183.066711 0.123 184.050827 0.514 184.063293 0.107 185.058563 0.634 185.071243 0.26 186.069977 0.236 192.137619 0.27 192.96257 0.197 193.145081 1.644 193.970245 0.284 194.059021 0.139 194.148193 0.279 195.066772 2.169 197.071167 0.142 197.082428 1.07 198.066437 0.313 198.090271 0.182 199.07431 1.118 200.066971 0.465 200.06958 1.423 200.082443 1.135 210.066925 0.276 211.061951 0.193 212.070007 1.166 214.097961 0.966 215.093246 1.541 219.06427 0.325 220.072571 0.373 224.06955 1.674 224.082443 0.783 225.077728 0.765 226.032333 0.415 226.045166 0.348 226.065765 0.929 226.072357 0.145 226.085434 60.073002 226.137451 0.304 227.093384 3.291 237.078003 0.462 237.960464 0.839 239.093277 0.403 241.094482 0.161 241.108856 32.958 241.123398 0.266 252.101257 12.269 267.124603 3.853 267.619476 1.578 268.121155 1.496 268.622772 0.308 282.119904 0.297 288.627869 0.412 297.631439 3.83 298.05069 1.844 298.088989 0.575 298.103485 0.418 298.133575 3.268 298.16748 100.0 298.633636 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010146038 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146038 SCANS=16314 42.033665 4.648 42.035812 0.282 44.049255 0.441 56.04916 0.699 58.064903 3.339 61.01038 0.292 69.044441 0.252 70.064842 0.72 72.080437 1.078 79.041321 0.634 80.049065 0.421 81.057007 1.127 82.052231 0.403 82.064796 0.881 84.080521 7.751 92.049255 0.259 93.056915 0.447 104.049187 0.35 107.060081 1.399 108.06794 3.007 119.060173 0.568 120.044228 1.074 131.060562 0.24 145.039581 0.399 146.047867 0.219 147.055542 0.48 148.087006 0.24 149.721573 0.26 158.047546 0.953 159.055344 0.346 160.063492 0.428 171.055557 0.359 172.063522 0.225 173.071487 0.27 173.520996 0.238 173.523361 0.281 184.050781 0.414 185.058426 0.634 186.069977 0.236 192.137711 0.27 193.145065 1.644 193.970322 0.284 194.14798 0.279 197.082794 0.302 198.066437 0.313 199.074371 1.118 200.066971 0.465 200.082443 1.135 210.066925 0.276 212.070068 1.166 214.097961 0.966 215.093384 0.94 219.06427 0.325 220.072571 0.373 224.06839 0.512 224.08284 0.783 225.078995 0.498 226.032333 0.415 226.045166 0.348 226.065765 0.929 226.085571 60.073002 226.137451 0.304 227.09343 3.291 237.078125 0.462 237.960526 0.839 239.093338 0.403 241.10907 19.110001 252.10141 12.269 267.125 3.016 267.619476 1.578 268.121155 1.496 268.622772 0.308 282.119904 0.297 288.627869 0.412 297.631439 3.83 298.05069 1.844 298.088989 0.575 298.103485 0.418 298.133575 3.268 298.16748 100.0 298.633636 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010146039 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146039 SCANS=16315 42.033665 7.737 42.035812 0.469 44.049255 0.734 56.04916 1.163 58.064865 5.558 61.01038 0.486 69.044441 0.42 70.064812 1.199 72.080437 1.794 79.041321 1.056 80.049065 0.701 81.057007 1.876 82.052231 0.671 82.064796 1.467 84.080444 12.903 92.049255 0.431 93.056915 0.744 104.049187 0.583 107.060081 2.328 108.06794 5.006 119.060173 0.946 120.044228 1.788 131.060562 0.399 145.039581 0.664 146.047867 0.365 147.055542 0.799 149.721573 0.432 158.047546 1.587 159.055344 0.575 160.063492 0.712 171.055557 0.598 172.063522 0.375 173.071487 0.449 173.520081 0.397 173.522552 0.371 184.050781 0.689 185.058426 1.056 186.069977 0.392 197.082794 0.502 198.066437 0.521 199.074371 1.861 200.066971 0.773 200.082443 1.89 210.066925 0.46 212.070068 1.941 214.097961 1.608 215.093369 1.564 224.06839 0.852 224.08284 1.303 225.078995 0.828 226.032333 0.69 226.045166 0.579 226.065765 1.547 226.085571 100.0 226.137451 0.506 227.093536 5.478 237.078125 0.769 239.093338 0.671 241.109131 26.627001 252.10141 20.424 267.125214 5.02 END IONS BEGIN IONS TITLE=CCMSLIB00010146040 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146040 SCANS=16316 58.065083 0.232 84.080688 1.254 173.52446 0.281 193.145172 1.405 194.14856 0.279 215.093369 0.461 220.072571 0.373 226.086578 0.279 237.960663 0.839 241.109192 8.336 267.125031 0.829 267.619415 1.356 268.12149 1.062 282.119904 0.297 288.627472 0.412 297.6315 3.83 298.050873 1.844 298.088654 0.575 298.103394 0.401 298.133331 3.268 298.167542 100.0 298.633636 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010146041 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146041 SCANS=16317 58.065052 0.772 70.064911 0.56 84.080658 4.996 148.087006 0.359 173.522858 0.374 192.137711 0.404 193.144974 2.459 193.970322 0.426 194.147293 0.357 215.093414 1.264 219.06427 0.486 226.085617 0.443 237.960175 0.505 241.109055 28.593 267.124786 3.191 267.619507 2.361 268.120941 2.239 268.622772 0.461 288.628357 0.478 297.631104 1.33 298.050476 2.114 298.089508 0.593 298.103546 0.625 298.134125 1.992 298.167389 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146042 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146042 SCANS=16318 84.080399 28.921 173.521957 6.231 226.085312 56.535 227.091949 6.417 241.108612 100.0 252.101639 13.634 267.124725 19.259001 END IONS BEGIN IONS TITLE=CCMSLIB00010146043 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146043 SCANS=16319 42.033661 7.737 42.035812 0.469 44.049255 0.734 56.04916 1.163 58.064854 5.558 61.01038 0.486 69.044441 0.42 70.064812 1.199 72.080437 1.794 79.041321 1.056 80.049065 0.701 81.057007 1.876 82.052231 0.671 82.064796 1.467 84.080437 12.903 92.049255 0.431 93.056915 0.744 104.049187 0.583 107.060081 2.328 108.067924 5.006 119.060173 0.946 120.044228 1.788 131.060562 0.399 145.039581 0.664 146.047867 0.365 147.055542 0.799 149.721573 0.432 158.047546 1.587 159.055344 0.575 160.063492 0.712 171.055557 0.598 172.063522 0.375 173.071487 0.449 173.522552 0.371 184.050781 0.689 185.058426 1.056 186.069977 0.392 197.082794 0.502 198.066437 0.521 199.074371 1.861 200.066971 0.773 200.082443 1.89 210.066925 0.46 212.070068 1.941 214.097961 1.608 215.093369 1.564 224.06839 0.852 224.08284 1.303 225.078995 0.828 226.032333 0.69 226.045166 0.579 226.065765 1.547 226.085587 100.0 226.137451 0.506 227.093536 5.478 237.078125 0.769 239.093338 0.671 241.109146 26.627001 252.101425 20.424 267.125214 5.02 END IONS BEGIN IONS TITLE=CCMSLIB00010146044 PEPMASS=298.166 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=MCE-DRUG NAME=Pipofezine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146044 SCANS=16320 58.065052 0.772 70.064911 0.56 84.080658 4.996 148.087006 0.359 192.137711 0.404 193.144974 2.459 193.970322 0.426 194.147293 0.357 215.093414 1.264 219.06427 0.486 226.085617 0.443 237.960175 0.505 241.109085 28.593 267.124786 3.191 267.619507 2.361 268.120941 2.239 268.622772 0.461 288.628357 0.478 297.631104 1.33 298.050476 2.114 298.089508 0.593 298.103546 0.625 298.134125 1.992 298.16745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146045 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146045 SCANS=16321 41.038773 0.846 43.018017 0.177 43.054436 0.542 44.049667 0.354 49.275352 0.057 50.015186 0.09 51.023014 2.104 52.030785 0.054 53.002357 0.165 53.038677 0.391 55.018002 2.733 58.065292 0.666 60.080936 8.406 60.08815 0.083 62.01516 0.055 63.02298 0.178 65.038628 1.683 67.054298 0.054 69.033623 0.535 70.0653 0.289 71.073158 0.059 72.080925 30.726 72.084923 0.241 72.088242 0.162 72.090317 0.277 72.092934 0.097 74.015137 0.176 75.022949 0.089 76.030785 0.171 77.038658 0.982 78.046455 0.472 79.054314 0.376 81.033546 0.048 81.558952 0.238 81.565125 0.199 83.049576 0.06 84.081055 0.095 86.015152 0.039 86.096619 1.071 87.02298 0.07 89.038635 0.069 91.054359 20.372999 91.056892 0.052 91.059418 0.382 91.06488 0.199 91.06768 0.169 93.070038 5.619 93.076172 0.096 95.049232 4.092 95.052002 0.06 98.015175 0.201 99.022987 0.111 100.030815 0.056 102.046478 0.287 102.120132 0.073 102.127937 3.484 103.054375 0.643 104.062157 0.598 105.034111 0.082 105.044853 0.555 105.070114 1.639 107.041191 0.056 107.049362 1.206 107.085785 0.075 109.06498 1.544 110.01519 0.036 111.02298 0.066 114.128067 0.505 115.054459 4.348 116.062248 0.128 117.070084 14.09 117.077492 0.282 117.089653 0.103 118.065346 0.057 118.078011 0.092 119.049484 0.148 119.060539 0.656 119.085762 22.777 119.088013 0.053 119.093758 0.38 119.105804 0.168 119.99955 0.044 121.007355 0.044 121.04438 0.229 121.048653 0.17 121.059746 0.047 121.065025 39.955002 121.069992 0.053 121.072891 0.719 121.08094 0.285 121.085655 0.3 121.091599 0.109 121.097404 0.075 122.01519 0.28 123.02301 0.114 123.080498 0.104 124.030876 0.034 125.038712 0.049 126.046516 0.46 127.054337 0.048 128.062195 0.498 129.07016 2.152 131.049347 0.549 131.085907 0.731 132.057266 1.699 132.080856 0.09 133.065216 0.227 133.101624 0.408 135.080841 0.346 139.054474 0.067 141.057556 0.066 141.07019 1.672 143.08577 0.067 145.065155 0.312 147.073715 0.057 147.08078 45.715 147.108337 0.272 147.116623 0.142 149.038834 0.082 149.701675 0.031 149.707321 0.053 149.712006 0.067 149.714081 0.053 149.716187 0.184 149.718185 0.052 149.721542 0.058 149.727371 0.036 150.0466 0.87 151.054443 0.284 152.062225 3.073 153.070068 1.424 154.077957 1.891 155.060501 0.042 155.085876 0.609 161.038803 0.048 162.046707 0.039 162.128372 0.29 163.054474 0.244 163.112411 0.563 164.062317 0.087 165.070267 0.451 166.077713 0.08 167.08606 0.728 168.057663 0.075 169.065338 0.209 169.101715 3.566 170.917892 0.077 173.520111 0.1 173.523346 0.112 173.525665 0.078 174.128738 0.141 176.0625 0.04 176.144058 0.187 177.070312 0.034 178.060516 0.063 178.078232 1.426 179.086151 6.433 180.093506 0.033 181.06514 2.233 181.069931 0.032 181.101929 0.136 182.073135 11.648 182.07782 0.031 182.111282 0.093 183.080597 0.093 188.929047 0.079 189.128021 0.259 192.094086 0.246 195.08107 0.845 196.088989 0.207 197.053513 0.176 197.09668 30.757999 197.106888 0.055 197.130173 0.182 197.13945 0.166 199.112946 0.092 207.092148 0.385 207.117294 0.148 209.096786 0.199 210.104385 0.083 223.112656 0.171 224.120132 0.132 225.128342 0.544 239.143906 0.785 242.154877 0.281 282.186066 0.128 284.201965 8.815 326.157227 0.648 326.176971 0.569 326.248688 100.0 326.319794 0.379 326.340546 0.601 326.366455 0.246 327.253876 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010146046 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146046 SCANS=16322 41.03878 0.846 43.018028 0.177 43.054436 0.542 44.049667 0.354 49.275352 0.057 51.023361 0.062 53.002357 0.165 53.038815 0.134 55.018017 2.733 58.065292 0.666 60.080936 8.406 60.08815 0.083 65.038841 0.344 69.033638 0.535 70.0653 0.289 71.073158 0.059 72.080925 30.726 72.084923 0.241 72.088242 0.162 72.090317 0.277 72.092934 0.097 77.039024 0.347 79.054359 0.376 81.558952 0.238 81.565125 0.199 83.049576 0.06 84.081055 0.095 86.096619 1.071 91.054436 20.372999 91.059601 0.382 91.06488 0.199 91.06768 0.169 93.070068 5.619 93.076172 0.096 95.04937 1.622 102.120132 0.073 102.127937 3.484 103.054558 0.504 104.062302 0.14 105.034111 0.082 105.04496 0.292 105.070129 1.639 107.041191 0.056 107.0494 1.206 107.085785 0.075 109.065033 1.544 114.128067 0.505 115.05455 4.348 116.062286 0.128 117.070145 14.09 117.077492 0.282 117.089653 0.103 118.078011 0.092 119.049484 0.148 119.06057 0.656 119.085815 22.777 119.093758 0.38 119.105804 0.168 121.04438 0.229 121.048653 0.17 121.065056 39.955002 121.072891 0.719 121.08094 0.285 121.085655 0.3 121.091599 0.109 121.097404 0.075 123.080498 0.104 128.062454 0.356 129.070175 2.152 131.049637 0.084 131.085907 0.731 132.057327 1.699 132.080856 0.09 133.065216 0.227 133.101624 0.408 135.080841 0.346 141.057556 0.066 141.070251 1.672 143.08577 0.067 145.065384 0.312 147.080811 45.715 147.108337 0.272 147.116623 0.142 149.71669 0.084 152.062683 0.116 153.070419 0.554 154.07811 1.891 155.085922 0.609 162.128372 0.29 163.112411 0.563 165.070755 0.207 166.07756 0.08 167.086121 0.728 168.057663 0.075 169.065781 0.209 169.101746 3.566 170.917892 0.077 173.519943 0.1 173.526291 0.078 174.128738 0.141 176.144058 0.187 178.060516 0.063 178.078384 1.426 179.086197 6.433 181.065643 0.876 181.101929 0.136 182.073257 11.648 182.111282 0.093 183.080597 0.093 188.929047 0.079 189.128021 0.259 192.094086 0.246 195.081146 0.845 196.088989 0.207 197.053513 0.176 197.096786 30.757999 197.130173 0.182 197.13945 0.166 199.112946 0.092 207.092163 0.385 207.117294 0.148 209.096786 0.199 210.104385 0.083 223.112656 0.171 224.120132 0.132 225.128342 0.544 239.143906 0.785 242.154877 0.281 282.186066 0.128 284.202026 8.815 326.157227 0.648 326.176971 0.569 326.248688 100.0 326.319794 0.379 326.340546 0.601 326.366455 0.246 327.253876 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010146047 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146047 SCANS=16323 41.038773 2.118 43.018028 0.444 43.05442 1.357 44.049664 0.886 49.275352 0.142 51.023361 0.154 53.002357 0.413 53.038815 0.337 55.018009 6.84 58.065285 1.668 60.080914 7.265 65.038773 0.86 69.03363 1.34 70.065247 0.722 71.073158 0.148 72.080902 33.587002 72.0849 0.604 72.088242 0.405 77.038963 0.869 79.054359 0.941 83.049576 0.151 84.081047 0.149 86.096588 1.897 91.054413 50.990002 91.059601 0.956 91.06488 0.498 91.06768 0.423 93.070061 14.063 93.075478 0.24 95.049362 4.061 102.127922 1.557 103.05452 1.261 104.062302 0.349 105.034111 0.205 105.04496 0.73 105.070107 4.103 107.041191 0.141 107.049377 3.018 107.085785 0.187 109.065041 3.865 114.128151 0.494 115.054535 10.882 116.062286 0.321 117.070122 35.264 117.077492 0.705 117.089653 0.257 118.078011 0.23 119.049484 0.37 119.060577 1.641 119.0858 57.006001 119.093758 0.951 119.10585 0.421 121.044365 0.533 121.048584 0.301 121.065033 100.0 121.072891 1.801 121.08091 0.713 121.085602 0.751 121.091621 0.272 123.080498 0.261 128.062454 0.892 129.070175 5.386 131.049637 0.21 131.085815 1.298 132.057327 4.251 132.080856 0.224 133.065155 0.503 133.101608 0.83 135.08075 0.867 141.057556 0.164 141.070251 4.184 143.08577 0.168 145.065277 0.78 147.080795 64.791 147.108261 0.415 152.062683 0.29 153.070358 1.387 154.078094 4.733 155.085892 1.525 162.128311 0.615 163.112366 0.471 165.070755 0.519 166.07756 0.199 167.086105 1.822 168.057663 0.188 169.065781 0.522 169.10173 8.924 173.519943 0.251 173.526291 0.195 174.128494 0.189 178.060516 0.157 178.078369 3.569 179.086182 16.1 181.065628 2.193 181.102066 0.286 182.073242 29.152 182.111282 0.232 183.080597 0.233 192.09404 0.615 195.081161 2.114 196.088989 0.518 197.096741 59.623001 197.130005 0.345 197.13974 0.357 207.092239 0.965 207.117096 0.295 209.096725 0.497 210.104385 0.209 223.112839 0.298 224.119339 0.175 225.128281 0.185 239.143936 0.594 284.202026 0.92 END IONS BEGIN IONS TITLE=CCMSLIB00010146048 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146048 SCANS=16324 60.080849 0.896 72.080841 3.555 72.085014 0.063 81.558952 0.238 81.565125 0.199 86.096512 0.159 91.054398 0.158 102.120132 0.073 102.127846 2.717 114.127968 0.3 117.070076 0.386 119.085342 0.141 121.065002 2.085 147.08075 4.537 149.71669 0.084 163.112808 0.102 173.519928 0.079 188.929047 0.079 197.096725 1.523 225.12825 0.333 239.143188 0.067 242.154617 0.089 282.185577 0.069 284.201965 7.199 326.157227 0.648 326.176971 0.569 326.248688 100.0 326.319794 0.379 326.340546 0.601 326.366455 0.246 327.253876 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010146049 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146049 SCANS=16325 41.038795 1.19 43.054462 0.788 44.049679 0.385 55.018047 1.718 58.0653 1.057 60.080952 18.386999 60.08815 0.181 65.039124 0.173 69.033669 0.356 70.065353 0.571 72.08094 67.211998 72.090317 0.606 72.092934 0.211 77.039261 0.184 84.081055 0.208 86.096649 2.343 91.054497 17.208 93.070107 4.123 93.077095 0.158 95.0494 0.593 102.128006 7.622 103.054794 0.177 105.070168 1.683 107.049438 1.328 109.065018 0.953 114.12809 1.104 115.054626 1.843 117.070175 23.709999 119.060532 0.266 119.085861 23.007 119.10569 0.162 121.044388 0.501 121.048698 0.371 121.065086 85.999001 121.080978 0.514 121.085709 0.632 121.091576 0.232 121.097404 0.165 129.07019 2.309 131.085968 1.599 132.057358 0.808 133.065262 0.496 133.101639 0.892 135.080948 0.689 141.070312 0.512 145.065659 0.268 147.080841 100.0 147.108383 0.596 147.116623 0.311 153.070755 0.205 154.078247 0.336 155.086014 0.404 162.128433 0.634 163.11235 1.232 167.086166 0.394 169.101807 2.198 170.917892 0.17 174.12886 0.308 176.144058 0.409 178.078522 0.24 179.086273 3.286 181.065842 0.162 181.101822 0.298 182.07338 4.84 189.128021 0.567 192.094177 0.246 195.0811 0.414 197.053513 0.384 197.096832 67.280998 197.13031 0.399 197.139206 0.363 199.112946 0.2 207.091965 0.295 207.117447 0.324 209.096863 0.286 223.112518 0.373 224.12056 0.289 225.128418 1.19 239.143951 1.717 242.154968 0.615 282.18634 0.281 284.202057 19.282 326.248962 5.764 END IONS BEGIN IONS TITLE=CCMSLIB00010146050 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146050 SCANS=16326 41.038773 2.118 43.018028 0.444 43.05442 1.357 44.049664 0.886 49.275352 0.142 51.023361 0.154 53.002357 0.413 53.038815 0.337 55.018009 6.84 58.065285 1.668 60.080914 7.265 65.038773 0.86 69.03363 1.34 70.065247 0.722 71.073158 0.148 72.08091 33.587002 72.0849 0.604 72.088242 0.405 72.090187 0.293 77.038963 0.869 79.054359 0.941 83.049576 0.151 84.081047 0.149 86.096588 1.897 91.05442 50.990002 91.059601 0.956 91.06488 0.498 91.06768 0.423 93.070068 14.063 93.075478 0.24 95.049362 4.061 102.127922 1.557 103.05452 1.261 104.062302 0.349 105.034111 0.205 105.04496 0.73 105.070107 4.103 107.041191 0.141 107.049377 3.018 107.085785 0.187 109.065041 3.865 114.128151 0.494 115.054535 10.882 116.062286 0.321 117.070122 35.264 117.077492 0.705 117.089653 0.257 118.078011 0.23 119.049484 0.37 119.060577 1.641 119.085808 57.006001 119.093758 0.951 119.10585 0.421 121.044365 0.533 121.048584 0.301 121.065041 100.0 121.072891 1.801 121.08091 0.713 121.085602 0.751 121.091621 0.272 123.080498 0.261 128.062454 0.892 129.070175 5.386 131.049637 0.21 131.085815 1.298 132.057327 4.251 132.080856 0.224 133.065155 0.503 133.101608 0.83 135.08075 0.867 141.057556 0.164 141.070251 4.184 143.08577 0.168 145.065277 0.78 147.080795 64.791 147.108261 0.415 152.062683 0.29 153.070358 1.387 154.078094 4.733 155.085892 1.525 162.128311 0.615 163.112366 0.471 165.070755 0.519 166.07756 0.199 167.086105 1.822 168.057663 0.188 169.065781 0.522 169.10173 8.924 173.526291 0.195 174.128494 0.189 178.060516 0.157 178.078369 3.569 179.086197 16.1 181.065628 2.193 181.102066 0.286 182.073242 29.152 182.111282 0.232 183.080597 0.233 192.09404 0.615 195.081161 2.114 196.088989 0.518 197.096756 59.623001 197.130005 0.345 197.13974 0.357 207.092239 0.965 207.117096 0.295 209.096725 0.497 210.104385 0.209 223.112839 0.298 224.119339 0.175 225.128281 0.185 239.143936 0.594 284.202026 0.92 END IONS BEGIN IONS TITLE=CCMSLIB00010146051 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146051 SCANS=16327 60.080849 0.896 72.080841 3.555 72.085014 0.063 81.558952 0.238 81.565125 0.199 86.096512 0.159 91.054398 0.158 102.120132 0.073 102.127846 2.717 114.127968 0.3 117.070076 0.386 119.085342 0.141 121.065002 2.085 147.08075 4.537 149.71669 0.084 163.112808 0.102 173.519928 0.079 188.929047 0.079 197.096725 1.523 225.12825 0.333 239.143188 0.067 242.154617 0.089 282.185577 0.069 284.201996 7.199 326.157227 0.648 326.176971 0.569 326.248688 100.0 326.319794 0.379 326.340546 0.601 326.366455 0.246 327.253876 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010146052 PEPMASS=326.248 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=MCE-DRUG NAME=tolterodine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 INCHIAUX=OOGJQPCLVADCPB-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146052 SCANS=16328 41.038795 1.19 43.054462 0.788 44.049679 0.385 55.018047 1.718 58.0653 1.057 60.080959 18.386999 60.08815 0.181 65.039124 0.173 69.033669 0.356 70.065353 0.571 72.080948 67.211998 72.090317 0.606 72.092934 0.211 77.039261 0.184 84.081055 0.208 86.096649 2.343 91.054504 17.208 93.070107 4.123 93.077095 0.158 95.0494 0.593 102.128006 7.622 103.054794 0.177 105.070168 1.683 107.049438 1.328 109.065018 0.953 114.12809 1.104 115.054626 1.843 117.070183 23.709999 119.060532 0.266 119.085869 23.007 119.10569 0.162 121.044388 0.501 121.048698 0.371 121.065094 85.999001 121.080978 0.514 121.085709 0.632 121.091576 0.232 121.097404 0.165 129.07019 2.309 131.085968 1.599 132.057358 0.808 133.065262 0.496 133.101639 0.892 135.080948 0.689 141.070312 0.512 145.065659 0.268 147.080841 100.0 147.108383 0.596 147.116623 0.311 153.070755 0.205 154.078247 0.336 155.086014 0.404 162.128433 0.634 163.11235 1.232 167.086166 0.394 169.101807 2.198 170.917892 0.17 174.12886 0.308 176.144058 0.409 178.078522 0.24 179.086273 3.286 181.065842 0.162 181.101822 0.298 182.07338 4.84 189.128021 0.567 192.094177 0.246 195.0811 0.414 197.053513 0.384 197.096832 67.280998 197.13031 0.399 197.139206 0.363 199.112946 0.2 207.091965 0.295 207.117447 0.324 209.096863 0.286 223.112518 0.373 224.12056 0.289 225.128418 1.19 239.143951 1.717 242.154968 0.615 282.18634 0.281 284.202057 19.282 326.248962 5.764 END IONS BEGIN IONS TITLE=CCMSLIB00010146053 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146053 SCANS=16329 41.0387 0.138 42.573933 0.147 42.576263 0.093 46.065208 0.272 50.015213 0.047 51.023026 0.355 54.010124 0.024 55.017948 0.02 59.519588 0.16 59.523411 0.173 62.01519 0.044 63.022995 0.527 65.038635 10.426 65.04097 0.04 67.054352 0.017 89.038948 0.038 91.05088 0.035 91.054321 19.622999 91.056915 0.257 91.060036 0.077 91.063789 0.043 95.049179 0.027 106.041534 0.068 107.049271 0.963 109.061348 0.018 109.064934 3.846 109.069351 0.036 111.044159 0.196 115.054291 0.047 117.057335 0.018 117.07019 0.086 118.041374 0.038 118.065422 0.263 119.023262 0.134 119.029091 0.502 119.036568 0.019 119.041069 0.062 119.049301 100.0 119.051323 0.02 119.052658 0.323 119.055664 0.071 119.057686 1.852 119.060349 0.683 119.064949 1.082 119.069206 0.885 119.074959 0.334 119.08062 0.169 119.086357 0.123 119.092384 0.06 120.044373 0.156 120.053146 0.076 121.028587 6.335 121.032547 0.029 121.037674 0.148 121.039787 0.145 121.04892 0.051 124.052086 0.031 126.046593 0.022 129.070068 0.065 130.065628 0.109 132.044815 0.047 132.080933 0.019 143.073074 0.046 144.081131 2.546 145.065002 0.039 146.096756 0.339 149.714722 0.109 149.717514 0.078 154.065598 0.176 172.076263 0.854 173.515778 0.043 173.51889 0.051 173.52179 0.039 173.523743 0.065 173.526566 0.055 194.095367 0.031 237.080002 0.047 237.967316 0.035 238.013992 0.159 238.030472 0.545 238.042084 0.568 238.087021 73.172997 238.101074 0.035 238.13147 0.304 238.144226 0.499 238.160324 0.195 238.175934 0.089 238.191925 0.073 239.090302 0.145 383.060791 0.051 383.130859 0.065 383.176788 6.889 383.292389 0.05 428.233978 0.708 END IONS BEGIN IONS TITLE=CCMSLIB00010146054 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146054 SCANS=16330 42.573933 0.147 42.576263 0.093 46.065208 0.272 59.519588 0.16 59.523411 0.173 65.038704 0.321 89.039154 0.038 91.054352 4.44 91.056435 0.057 91.060371 0.077 91.064247 0.043 106.041832 0.041 107.049278 0.348 109.064957 2.195 111.043922 0.077 117.070312 0.086 118.041374 0.038 118.065453 0.263 119.023262 0.134 119.029091 0.502 119.040421 0.062 119.049309 100.0 119.057686 1.852 119.064949 1.082 119.069206 0.885 119.074959 0.334 119.08062 0.169 119.086357 0.123 119.092384 0.06 120.044357 0.156 120.053146 0.076 121.028625 6.335 121.037674 0.148 121.04892 0.051 129.070068 0.065 130.065628 0.109 132.045258 0.047 143.073029 0.046 144.081192 2.546 145.065048 0.039 146.096786 0.339 154.065674 0.176 172.076324 0.854 173.515778 0.043 173.517303 0.039 173.51889 0.051 173.527115 0.055 194.095367 0.031 237.080002 0.047 237.967316 0.035 238.013992 0.159 238.030472 0.545 238.042084 0.568 238.087036 73.172997 238.13147 0.304 238.144226 0.499 238.160324 0.195 238.175934 0.089 238.191925 0.073 239.090302 0.145 383.060791 0.051 383.130859 0.065 383.176819 6.889 383.292389 0.05 428.233978 0.708 END IONS BEGIN IONS TITLE=CCMSLIB00010146056 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146056 SCANS=16332 46.065174 0.178 65.038704 0.321 89.039154 0.038 91.054321 4.44 91.060371 0.077 91.064247 0.043 106.041832 0.041 107.049278 0.348 109.064957 2.195 111.043922 0.077 117.070312 0.086 118.041374 0.038 118.065453 0.263 119.023262 0.134 119.029091 0.502 119.049278 100.0 119.057686 1.852 119.064949 1.082 119.069199 0.885 119.074959 0.334 119.08062 0.169 119.086357 0.123 119.092384 0.06 120.044357 0.156 120.053146 0.076 121.028618 6.335 121.037781 0.148 121.04892 0.051 129.070068 0.065 130.065628 0.109 132.045258 0.047 143.073029 0.046 144.081207 2.546 145.065048 0.039 146.096832 0.339 154.065674 0.176 172.076385 0.562 173.516479 0.036 173.527115 0.055 238.087585 4.208 END IONS BEGIN IONS TITLE=CCMSLIB00010146057 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146057 SCANS=16333 42.57386 0.103 42.576195 0.092 46.06514 0.352 59.519524 0.199 59.523365 0.236 91.055511 0.156 119.049507 10.609 119.069283 0.069 121.028625 3.1 121.037285 0.053 144.081116 0.999 146.09671 0.213 172.076294 1.167 173.519547 0.069 194.095367 0.042 237.080414 0.062 237.967316 0.048 238.013992 0.218 238.03064 0.745 238.042328 0.776 238.087189 100.0 238.132584 0.284 238.144348 0.67 238.160568 0.247 238.176041 0.121 238.191986 0.099 239.090607 0.198 383.130859 0.088 383.177979 5.351 END IONS BEGIN IONS TITLE=CCMSLIB00010146058 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146058 SCANS=16334 42.573971 0.215 42.576313 0.136 46.065292 0.4 59.519646 0.235 59.523468 0.2 91.056435 0.083 119.040421 0.091 119.050697 1.532 121.02877 0.339 144.081314 0.09 172.076279 0.224 173.515213 0.064 173.517303 0.058 237.079605 0.069 238.030258 0.627 238.041748 0.596 238.086838 100.0 238.130707 0.446 238.144119 0.733 238.160095 0.287 238.175812 0.128 238.191849 0.088 239.08989 0.165 383.060791 0.075 383.176178 10.116 383.292389 0.073 428.233978 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010146059 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146059 SCANS=16335 46.065174 0.178 65.038704 0.321 89.039154 0.038 91.054321 4.44 91.060371 0.077 91.064247 0.043 106.041832 0.041 107.049278 0.348 109.064957 2.195 111.043922 0.077 117.070312 0.086 118.041374 0.038 118.065453 0.263 119.023262 0.134 119.029091 0.502 119.049278 100.0 119.057686 1.852 119.064949 1.082 119.069199 0.885 119.074959 0.334 119.08062 0.169 119.086357 0.123 119.092384 0.06 120.044357 0.156 120.053146 0.076 121.028618 6.335 121.037781 0.148 121.04892 0.051 129.070068 0.065 130.065628 0.109 132.045258 0.047 143.073029 0.046 144.081207 2.546 145.065048 0.039 146.096832 0.339 154.065674 0.176 172.076385 0.562 173.516479 0.036 238.087585 4.208 END IONS BEGIN IONS TITLE=CCMSLIB00010146060 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146060 SCANS=16336 42.573971 0.215 42.576313 0.136 46.065292 0.4 59.519646 0.235 59.523468 0.2 91.056435 0.083 119.040421 0.091 119.050697 1.532 121.02877 0.339 144.081314 0.09 172.076279 0.224 173.515213 0.064 237.079605 0.069 238.030258 0.627 238.041748 0.596 238.086838 100.0 238.130707 0.446 238.144119 0.733 238.160095 0.287 238.175812 0.128 238.191849 0.088 239.08989 0.165 383.060791 0.075 383.176178 10.116 383.292389 0.073 428.233978 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010146061 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146061 SCANS=16337 41.038651 0.17 43.029209 1.441 45.044857 0.795 50.015186 0.226 51.022999 4.624 53.038666 0.908 55.029167 1.114 57.044762 0.371 58.932682 0.111 61.010735 0.283 62.015083 0.171 62.018536 0.966 62.534992 0.226 63.022949 1.192 65.038574 8.553 67.041656 0.125 74.015144 0.311 75.022964 0.86 76.018234 0.207 76.030785 0.381 77.038612 4.225 78.033905 0.437 78.04644 0.177 79.054276 0.438 86.015167 0.21 87.022964 1.239 88.030807 0.193 89.038589 4.136 90.04641 4.889 91.054237 21.086 91.056763 0.289 92.049561 1.485 93.057411 0.323 93.901482 0.223 95.049171 11.851 96.044434 0.817 98.015137 0.625 99.022987 0.264 100.030846 0.149 102.033844 0.272 102.046432 0.668 103.054245 4.081 104.049507 6.715 105.044762 1.71 105.069962 2.409 106.065247 5.026 109.007256 0.352 110.01516 0.384 111.022964 0.65 113.038635 1.039 114.034012 0.101 115.041641 0.208 115.054283 6.792 116.049545 1.589 116.062141 1.768 117.057396 3.212 118.065308 0.819 119.060577 0.631 119.07309 0.462 120.044395 0.342 120.080986 0.984 122.015213 0.236 123.023056 0.173 124.030777 0.134 125.038338 0.111 126.046478 0.601 128.049515 0.742 129.044739 1.051 130.040054 0.484 130.065201 11.086 130.067566 0.167 131.049255 0.15 131.060425 22.58 131.062836 0.422 131.064941 0.206 131.069351 0.39 131.072952 0.289 132.068359 0.264 132.080887 2.027 134.015198 0.151 134.060181 0.659 135.02301 0.17 137.038666 0.65 138.046432 0.209 139.054276 1.797 140.049484 0.325 141.069733 0.111 145.076202 1.428 146.059921 0.624 146.071548 4.552 149.708328 0.175 149.712891 0.237 149.716431 0.421 149.720718 0.101 149.723984 0.179 149.732117 0.109 150.046463 0.636 152.062057 0.615 155.060776 0.287 157.076279 0.696 158.071533 0.353 159.079422 0.416 161.038651 0.665 162.046478 0.698 163.054291 5.741 164.049576 0.24 164.062119 3.596 165.069977 15.786 166.065308 0.353 166.077927 1.844 167.073105 0.719 167.086319 0.292 168.057159 0.223 169.06485 0.361 171.915436 0.661 173.52327 0.256 173.52626 0.185 174.046631 0.44 174.903122 0.383 175.054398 0.137 176.06221 0.78 177.057358 0.195 177.07016 0.356 178.065338 0.175 178.078033 2.593 179.073135 0.113 179.085876 3.061 180.081055 1.325 181.101471 1.571 185.038773 0.126 187.054352 0.817 188.049591 0.366 188.062073 0.259 189.057419 0.104 189.070007 2.124 189.92601 1.704 190.065231 1.79 190.077805 0.106 191.073059 1.656 191.085739 1.08 192.080841 4.527 192.093582 0.797 193.088776 41.853001 193.096878 0.171 193.09906 0.242 193.102188 0.119 194.096603 4.59 201.057449 0.244 202.065308 0.159 203.073074 0.779 204.081223 1.871 205.088898 0.644 206.096878 4.893 207.104553 1.648 208.100449 0.208 208.112411 22.125 212.049637 0.201 213.057343 0.259 214.065369 2.147 215.07338 0.777 216.06842 0.254 216.081146 4.418 217.076324 0.506 217.088989 2.396 218.084305 1.829 219.092209 0.558 221.107895 1.11 229.086182 0.312 231.092438 1.039 232.100067 2.242 233.107941 2.653 234.091888 0.679 248.118774 0.85 250.072479 0.612 250.086197 0.46 250.134033 100.0 250.194916 0.694 250.211884 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146062 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146062 SCANS=16338 43.029209 1.441 45.044857 0.795 57.044762 0.371 61.010735 0.283 62.018536 0.966 62.534992 0.226 65.038673 0.542 77.039108 0.269 79.054222 0.438 91.054276 14.03 92.049583 1.485 93.057411 0.323 93.901482 0.223 95.049263 1.064 103.054291 1.602 104.049576 2.626 105.069977 2.409 106.065254 5.026 115.054337 6.792 116.049622 1.589 116.062172 1.768 117.057411 3.212 118.065308 0.819 119.060577 0.631 119.07309 0.462 120.080986 0.984 128.049591 0.742 130.065308 6.976 131.060501 16.222 131.069351 0.39 132.068466 0.264 132.080933 2.027 134.060226 0.659 140.049454 0.219 145.076202 1.428 146.059906 0.624 146.071548 4.552 155.060776 0.287 157.076279 0.696 158.071533 0.353 159.079422 0.416 165.070145 1.109 166.078094 1.844 167.073181 0.385 167.086502 0.292 171.915436 0.661 173.523651 0.23 174.903122 0.383 177.070251 0.356 178.07814 2.593 179.085892 3.061 180.0811 1.325 181.101562 1.571 189.070221 0.846 189.92601 1.704 191.085846 1.08 192.080048 0.403 192.093826 0.399 193.088959 18.284 194.096695 3.011 204.081345 1.871 205.088959 0.644 206.096954 4.893 207.104691 1.098 208.112579 11.899 215.073837 0.338 216.081284 2.957 217.089081 2.396 218.084442 1.816 219.092209 0.558 221.107895 1.11 229.086182 0.312 231.092438 1.039 232.100067 2.242 233.107941 2.653 234.091888 0.679 248.118774 0.85 250.072479 0.612 250.086197 0.46 250.134033 100.0 250.194916 0.694 250.211884 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146063 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146063 SCANS=16339 43.029209 5.963 45.044857 3.289 57.044762 1.536 61.010735 1.17 62.018536 3.999 65.038673 2.243 77.039108 1.112 79.054222 1.812 91.054276 58.061001 92.049583 6.145 93.057411 1.337 93.901482 0.924 95.049263 4.405 103.054291 6.629 104.049576 10.866 105.069977 9.969 106.065254 20.798 115.054337 28.108999 116.049622 6.575 116.062172 7.316 117.057411 13.291 118.065308 3.389 119.060577 2.612 119.07309 1.91 120.080986 4.074 128.049591 3.069 130.065308 28.868 131.060501 67.132004 131.069351 1.613 132.068466 1.091 132.080933 8.389 134.060226 2.726 140.049454 0.906 145.076202 5.909 146.059906 2.581 146.071548 18.836 155.060776 1.188 157.076279 2.878 158.071533 1.461 159.079422 1.721 165.070145 4.588 166.078094 7.632 167.073181 1.592 167.086502 1.21 173.523651 0.954 174.903122 1.586 177.070251 1.473 178.07814 10.732 179.085892 12.666 180.0811 5.483 181.101562 6.501 189.070221 3.5 191.085846 4.468 192.080048 1.667 192.093826 1.651 193.088959 75.667 194.096695 12.462 204.081345 7.742 205.088959 2.664 206.096954 20.249001 207.104691 4.543 208.112579 49.241001 215.073837 1.4 216.081284 12.236 217.089081 9.914 218.084442 7.517 219.092209 2.31 221.107895 4.594 231.092438 4.302 232.100067 9.277 233.107941 10.979 234.091888 2.81 248.118774 3.518 250.134323 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146064 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146064 SCANS=16340 62.534992 0.226 171.915436 0.661 189.92601 1.704 229.086182 0.312 250.072479 0.612 250.086197 0.46 250.133972 100.0 250.194916 0.694 250.211884 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146065 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146065 SCANS=16341 43.029213 5.963 45.044838 3.289 57.044731 1.489 62.018532 3.755 65.038681 2.243 77.039108 1.112 79.054222 1.812 91.054291 56.941002 92.049583 6.145 93.057388 1.315 95.049294 3.956 103.054329 5.903 104.049576 10.866 105.069977 9.969 106.065269 20.798 115.054352 27.598 116.049622 6.575 116.062202 7.316 117.057434 13.291 118.0653 3.389 119.060524 2.166 119.07312 1.897 120.081024 4.074 128.049561 3.069 130.065323 28.868 131.060516 65.990997 131.069351 1.613 132.080948 8.389 134.060303 2.022 145.076218 5.909 146.059814 2.485 146.071548 18.836 157.076431 2.878 158.071564 1.39 159.079544 1.447 165.070114 4.256 166.078094 7.632 167.073227 1.592 167.086914 1.022 174.903183 1.187 177.070221 1.473 178.078094 10.732 179.085892 12.666 180.081085 5.483 181.101608 5.998 189.070236 3.142 191.085922 4.468 192.080688 1.667 193.088989 75.667 194.096786 12.462 204.081467 6.61 205.088943 2.305 206.096985 20.249001 207.104538 4.343 208.11261 49.133999 215.073959 1.155 216.081299 12.236 217.08905 9.391 218.084488 6.573 219.09198 2.31 221.107803 4.594 231.092331 4.302 232.100113 9.277 233.107941 10.979 234.091812 2.81 248.118668 3.518 250.134354 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146066 PEPMASS=250.134 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=MCE-DRUG NAME=epinastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=NCC2c3ccccc3Cc3ccccc3N12 INCHI=InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) INCHIAUX=WHWZLSFABNNENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146066 SCANS=16342 62.534992 0.226 171.915436 0.661 189.925934 1.704 229.086182 0.312 250.072479 0.612 250.086197 0.46 250.133957 100.0 250.194916 0.694 250.211884 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146067 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146067 SCANS=16343 42.03384 1.793 43.029068 3.649 43.241776 0.076 52.745804 0.22 56.964672 0.339 60.055508 0.357 61.007339 0.193 61.010635 0.242 62.015121 0.202 62.018353 0.264 63.022942 1.422 64.018181 0.171 65.038574 0.242 67.029076 3.864 67.256371 0.224 67.260857 0.287 72.983963 0.607 74.015106 3.564 75.022903 0.271 79.021019 0.452 82.944946 0.163 83.976135 0.212 84.98394 0.705 86.015106 0.185 86.963234 9.727 87.022919 0.671 88.018158 0.471 88.030724 0.354 89.038551 3.081 90.033775 0.193 95.049141 0.515 95.952812 0.298 96.983971 0.355 98.015121 1.241 98.999603 0.71 99.010338 0.501 99.022972 0.143 100.018051 0.269 101.997437 0.715 103.054276 0.529 106.945 0.222 107.976143 0.266 108.983978 28.261999 108.986267 0.113 108.988358 0.262 109.028419 0.21 109.991806 0.503 110.036255 0.146 110.963142 0.248 112.018204 0.162 112.030739 0.15 112.978859 0.223 113.026047 0.171 113.038582 3.789 114.033844 3.497 115.041618 0.249 115.054253 0.224 116.049477 1.29 119.952911 0.135 120.960625 0.507 121.991821 0.111 122.999603 1.09 123.01033 1.268 123.994965 0.133 124.007423 0.715 124.018173 6.219 126.994545 3.017 127.041618 0.118 128.00235 3.25 130.06514 2.408 132.960709 0.377 132.971436 0.123 132.983994 0.885 133.991821 0.197 138.03392 0.349 139.041733 0.49 140.037003 0.234 140.0495 8.482 140.052063 0.112 141.044754 0.797 142.028748 0.861 144.960693 3.755 145.005112 0.99 145.968506 0.229 146.945847 0.237 146.999664 0.546 147.994873 2.846 148.007462 2.493 149.002731 0.722 149.70462 0.179 149.71109 0.111 149.713593 0.414 149.716339 0.495 149.719803 0.165 149.723267 0.084 149.726608 0.172 150.010529 0.792 150.023315 0.31 151.018372 5.587 152.002396 0.104 155.000641 0.712 155.060425 0.223 156.068207 0.776 156.960693 4.223 157.052292 0.744 157.968552 0.118 158.976349 2.648 158.987152 0.649 159.055481 0.108 159.994919 1.683 162.971268 10.591 164.026276 0.613 165.034134 2.881 166.005524 0.142 166.018143 0.388 167.013428 0.094 167.952957 0.265 172.955704 0.105 172.958206 0.186 172.966949 32.907001 172.971451 0.108 172.973648 0.176 172.975739 0.226 173.518219 0.223 173.522644 0.262 173.524963 0.282 173.964066 0.217 174.010742 3.787 175.001648 0.207 175.006027 0.185 175.018555 4.343 176.013779 4.458 176.997696 0.176 178.005585 1.254 180.055588 0.161 181.063583 0.323 182.071503 0.124 182.963913 0.736 182.976486 9.235 183.971741 3.313 184.979523 0.176 185.987396 4.748 188.001144 1.174 189.021622 0.398 190.029083 0.217 190.936203 0.259 191.022064 0.254 191.037109 0.288 192.04512 1.53 194.963837 21.884001 194.97435 0.186 198.090164 0.4 200.003098 1.127 207.97226 0.24 209.974884 0.43 209.987503 0.719 210.935547 0.482 210.945465 0.398 210.967178 0.251 210.970627 0.692 210.973083 0.329 210.982681 100.0 210.992096 0.589 210.994476 0.588 210.997849 0.171 211.004623 0.129 211.011795 0.111 211.020493 0.332 211.029816 0.495 214.960999 0.337 216.032745 0.173 217.040573 1.054 227.014114 7.619 229.086472 0.823 233.05928 2.535 234.067307 0.257 238.540649 0.233 244.10936 0.219 252.009399 0.922 268.968201 0.742 268.981476 0.58 269.002441 0.207 269.03595 99.571999 269.069763 0.227 269.090271 0.558 269.10434 0.757 END IONS BEGIN IONS TITLE=CCMSLIB00010146068 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146068 SCANS=16344 42.033817 1.8 43.029064 3.664 56.964672 0.341 60.055508 0.358 61.010635 0.243 62.018353 0.265 67.028984 0.42 67.256371 0.225 67.260857 0.288 79.021019 0.454 122.999573 0.285 126.994606 0.235 128.001923 0.199 130.065109 2.043 140.049484 3.162 146.945847 0.238 150.010437 0.795 150.023315 0.312 151.018295 2.68 156.068192 0.78 158.976334 2.659 162.971451 0.804 164.026321 0.616 165.034134 2.893 172.966965 2.058 173.518219 0.224 173.525528 0.283 174.010818 2.255 175.001648 0.208 175.01857 4.362 176.013855 0.95 182.976532 4.396 183.971909 0.859 185.987396 4.769 190.029083 0.218 190.936203 0.26 191.022064 0.255 191.037064 0.289 192.045135 1.536 194.964172 0.484 198.090179 0.402 200.003113 1.131 207.97226 0.241 209.987549 0.722 210.935547 0.484 210.945465 0.399 210.982758 65.692001 211.020493 0.333 211.029816 0.497 214.960999 0.338 217.040634 1.058 227.014236 5.1 229.086472 0.826 233.059341 2.546 234.067307 0.258 238.540649 0.234 244.10936 0.22 252.009399 0.926 268.968201 0.746 268.981476 0.583 269.002441 0.208 269.03595 100.0 269.069763 0.228 269.090271 0.56 269.10434 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010146069 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146069 SCANS=16345 42.033817 2.74 43.029064 5.578 56.964672 0.518 60.055508 0.546 61.010635 0.37 62.018353 0.403 67.028984 0.64 79.021019 0.691 122.999573 0.434 126.994606 0.358 128.001923 0.303 130.065109 3.111 140.049484 4.813 150.010437 1.211 150.023315 0.475 151.018295 4.08 156.068192 1.187 158.976334 4.048 162.971451 1.224 164.026321 0.938 165.034134 4.404 172.966965 3.133 173.518219 0.341 173.525146 0.431 174.010818 3.433 175.001648 0.317 175.01857 6.64 176.013855 1.446 182.976532 6.693 183.971909 1.308 185.987396 7.259 190.029083 0.332 191.037064 0.44 192.045135 2.338 194.964172 0.737 198.090179 0.612 200.003113 1.722 207.97226 0.367 209.987549 1.099 210.935547 0.737 210.945465 0.608 210.982758 100.0 211.020493 0.507 211.029816 0.757 217.040634 1.611 227.014236 7.764 233.059341 3.875 234.067307 0.392 252.009399 1.409 269.002441 0.317 269.036194 12.001 269.069763 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010146070 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146070 SCANS=16346 67.256371 0.225 67.260857 0.288 146.945847 0.238 173.52594 0.269 190.936203 0.26 191.022064 0.255 210.983002 0.461 214.960999 0.338 229.086472 0.826 238.540649 0.234 244.10936 0.22 268.968201 0.746 268.981476 0.583 269.03595 100.0 269.090271 0.56 269.10434 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010146071 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146071 SCANS=16347 42.033787 2.74 43.029037 5.578 56.964672 0.518 60.055492 0.546 61.01059 0.343 62.018353 0.403 67.028923 0.64 79.021004 0.388 122.999489 0.434 126.994606 0.358 128.001923 0.303 130.065109 3.111 140.0495 4.813 150.010422 1.211 150.023666 0.443 151.018341 4.08 156.068268 1.187 158.976334 4.048 162.971558 0.932 164.026413 0.769 165.034149 4.404 172.967056 3.133 174.010773 3.433 175.001648 0.317 175.018631 6.64 176.013901 1.44 182.976624 6.624 183.972061 1.215 185.987534 7.259 190.029083 0.332 191.037064 0.44 192.045166 2.338 194.964493 0.693 198.090271 0.612 200.003265 1.722 207.97226 0.367 209.987717 1.099 210.935547 0.737 210.945465 0.608 210.982925 100.0 211.029907 0.674 217.04071 1.611 227.014526 7.764 233.05957 3.875 234.066605 0.352 252.009689 1.409 269.002441 0.317 269.03656 12.001 269.069763 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010146072 PEPMASS=269.036 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=MCE-DRUG NAME=METOPRINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) INCHIAUX=VQJHOPSWBGJHQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146072 SCANS=16348 67.256371 0.225 67.260857 0.288 191.022064 0.255 210.983002 0.461 214.960999 0.338 229.086472 0.826 238.540649 0.234 244.10936 0.22 268.968201 0.746 268.981476 0.583 269.03595 100.0 269.090271 0.56 269.10434 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010146073 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146073 SCANS=16349 63.022942 2.013 65.038605 1.623 89.038589 2.287 91.05423 4.165 98.98439 1.228 102.046425 1.396 107.060341 1.708 108.068161 4.225 109.075974 2.549 110.059998 13.093 115.035469 1.112 115.054253 48.761002 115.056702 0.587 116.06208 1.607 117.069969 1.699 126.046455 0.819 127.0355 0.607 127.05426 0.676 128.062119 19.761999 129.069962 2.604 133.044922 0.936 135.041794 0.843 135.055283 6.92 135.060516 1.845 139.054306 1.796 141.069931 100.0 141.076355 0.895 142.077789 68.163002 143.04921 5.578 144.057068 1.119 145.06488 1.307 149.704239 0.937 149.707199 1.067 149.71228 1.284 149.715469 4.815 149.717361 3.761 149.720963 1.342 149.723831 1.321 149.727203 1.046 149.73175 0.837 150.046463 1.852 152.062134 4.677 153.069946 4.093 154.077805 2.705 155.04921 3.205 155.060242 0.669 155.085526 2.929 156.057129 4.432 156.093277 0.59 159.060623 1.171 159.080643 0.929 165.070038 4.615 166.077866 1.13 167.085754 7.215 169.064987 8.36 169.076202 0.635 170.05278 1.151 170.072815 27.987 173.096375 1.679 173.515793 1.689 173.521591 1.604 173.524353 3.004 173.526611 1.594 173.528534 2.267 174.067856 1.434 178.07785 0.924 179.085724 1.351 180.093597 1.024 181.101501 0.898 182.109268 2.436 183.060715 2.05 183.080673 16.362 183.091919 0.67 190.077911 0.666 191.08577 1.417 196.068481 5.566 201.051315 1.174 203.06691 0.788 209.057404 1.199 209.07634 1.756 209.095856 1.185 211.092087 2.286 214.059128 1.545 215.067017 1.336 216.074875 1.053 223.073151 0.911 226.110275 0.777 229.082687 1.725 230.090485 1.384 231.098328 2.356 236.081375 0.955 237.070953 0.67 239.086899 12.149 239.11792 3.038 240.125809 5.554 243.062057 0.851 250.097427 1.961 251.117981 12.731 252.125854 9.362 257.077454 4.126 259.093109 20.872999 263.118256 5.544 264.125336 1.895 265.133453 1.751 277.084412 1.463 277.133911 9.11 278.090637 1.022 278.141693 8.61 279.099548 99.483002 279.117401 0.589 291.149628 21.856001 292.157318 1.799 317.165405 6.839 365.145966 3.261 366.153687 13.09 371.136292 4.886 385.152679 24.766001 386.16037 23.865 387.167938 4.124 403.163025 2.345 404.170959 3.477 477.215302 6.333 575.194153 15.612 END IONS BEGIN IONS TITLE=CCMSLIB00010146074 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146074 SCANS=16350 98.98439 1.766 107.060265 2.456 108.068077 5.644 109.075874 2.699 110.059921 18.826 135.055222 9.949 169.065155 1.646 170.072876 2.287 173.515793 2.429 173.522644 3.527 173.524841 3.915 173.528992 3.26 183.080902 3.312 209.095581 1.703 239.087006 9.354 239.11792 4.369 240.125809 7.986 250.097748 2.82 251.117798 6.669 252.1259 13.462 259.093048 24.017 263.118256 7.972 264.125336 2.724 265.133453 2.517 277.084412 2.104 277.133881 13.099 278.090637 1.469 278.141693 12.38 279.099609 100.0 291.149689 31.424999 292.157196 2.587 317.165405 9.833 366.153748 18.820999 371.136292 7.026 385.152802 35.610001 386.160553 34.313999 387.167938 5.929 403.163025 3.372 404.170959 4.999 477.215302 9.106 575.194153 22.448 END IONS BEGIN IONS TITLE=CCMSLIB00010146075 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146075 SCANS=16351 98.98439 2.266 107.060265 3.151 108.068077 7.241 109.075874 3.463 110.059898 24.155001 135.055237 12.766 169.065155 2.112 170.072876 2.935 173.522644 4.525 173.528992 4.183 183.080902 4.25 209.095581 2.185 239.086777 12.002 239.11792 5.605 240.125671 10.246 250.097748 3.618 251.117798 8.557 252.125809 17.271999 259.092987 30.816 263.118225 10.228 264.125336 3.495 265.133453 3.23 277.084412 2.699 277.133698 16.806999 278.090637 1.885 278.141571 15.885 279.099548 100.0 291.149658 40.320999 292.157074 3.319 317.165314 12.616 366.153107 8.486 371.135986 9.015 385.152649 45.691002 386.160492 9.443 387.16806 7.607 403.163025 4.326 404.170471 3.37 END IONS BEGIN IONS TITLE=CCMSLIB00010146076 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146076 SCANS=16352 173.515976 10.211 477.217468 12.312 575.194153 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146077 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146077 SCANS=16353 110.059998 4.963 135.055145 2.702 173.515625 2.429 173.524841 3.915 239.087524 4.016 240.126114 3.861 252.126068 6.96 259.09314 14.621 263.118347 2.593 277.134094 12.38 278.141876 7.628 279.09967 100.0 291.149811 13.691 292.157318 2.195 317.165741 2.592 366.153961 18.820999 371.137115 2.563 385.153351 9.823 386.160553 34.313999 387.167633 2.602 404.171234 4.999 477.21463 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010146078 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146078 SCANS=16354 98.98439 2.266 107.060265 3.151 108.068077 7.241 109.075874 3.463 110.059898 24.155001 135.055237 12.766 169.065155 2.112 170.072876 2.935 173.522644 4.525 183.080902 4.25 209.095581 2.185 239.086777 12.002 239.11792 5.605 240.125671 10.246 250.097748 3.618 251.117798 8.557 252.125809 17.271999 259.092926 30.816 263.118225 10.228 264.125336 3.495 265.133453 3.23 277.084412 2.699 277.133759 16.806999 278.090637 1.885 278.141571 15.885 279.099518 100.0 291.149658 40.320999 292.157074 3.319 317.165314 12.616 366.153107 8.486 371.135986 9.015 385.152557 45.691002 386.160492 9.443 387.16806 7.607 403.163025 4.326 404.170471 3.37 END IONS BEGIN IONS TITLE=CCMSLIB00010146079 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146079 SCANS=16355 173.515976 10.211 477.217468 12.312 575.194092 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146080 PEPMASS=575.192 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=MCE-DRUG NAME=Fosdagrocorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1 INCHI=InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 INCHIAUX=BVXLAHSJXXSWFF-KEKPKEOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146080 SCANS=16356 110.059998 4.963 135.055145 2.702 173.515625 2.429 239.087524 4.016 240.126114 3.861 252.126068 6.96 259.09314 14.621 263.118347 2.593 277.134094 12.38 278.141876 7.628 279.09964 100.0 291.149811 13.691 292.157318 2.195 317.165741 2.592 366.153961 18.820999 371.137115 2.563 385.153351 9.823 386.160431 34.313999 387.167633 2.602 404.171234 4.999 477.21463 9.106 END IONS BEGIN IONS TITLE=CCMSLIB00010146081 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146081 SCANS=16357 41.038635 1.526 42.033878 1.666 43.017887 2.958 43.041687 0.448 43.054272 0.279 44.049526 19.429001 45.033535 1.828 51.02293 1.111 53.038601 1.105 55.017799 1.269 55.054211 4.047 56.049442 10.26 57.033432 1.489 57.057304 5.487 57.069813 0.419 58.028728 0.402 58.065075 10.146 60.044304 0.766 61.028385 1.668 65.038513 5.997 67.041603 1.918 67.054131 20.695 68.049339 1.137 69.033356 0.981 69.057274 0.461 70.028633 1.699 70.065041 1.898 71.012642 2.138 71.049072 1.851 72.044289 3.858 72.080666 2.1 73.02832 2.253 74.059906 15.376 77.038498 1.098 79.054169 0.422 80.049416 0.549 81.033325 13.383 82.06501 5.903 83.049004 5.283 84.04425 7.178 85.028259 1.932 85.064728 0.928 86.059891 5.531 87.067802 1.39 88.075554 3.692 89.023232 0.364 93.033394 2.613 94.065041 0.378 95.048996 21.344999 98.059982 1.022 99.067909 0.326 100.075562 8.192 102.054886 0.417 105.044708 0.669 110.059914 6.797 111.043915 13.618 116.070534 0.991 123.043861 4.053 128.070435 11.582 129.054565 0.519 141.053772 0.783 146.080856 100.0 146.092743 1.226 149.713058 0.3 149.715927 1.816 149.71904 0.309 162.091202 0.31 173.517746 0.976 173.521118 0.527 173.524002 1.622 173.529724 1.194 250.108414 0.808 268.118164 1.922 286.128815 5.051 304.056915 0.715 304.139404 94.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010146082 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146082 SCANS=16358 55.017735 0.793 55.054012 1.168 56.049309 4.025 57.033241 0.735 58.064945 4.936 60.044273 0.766 65.038391 3.173 67.054008 10.291 68.049156 1.013 69.033249 0.981 70.028435 0.884 70.064934 1.302 71.01252 1.865 71.049011 1.327 72.044189 2.495 72.080505 1.249 73.028229 1.001 74.059761 11.207 81.033203 11.09 82.064873 5.467 83.048851 5.283 84.04409 6.352 85.028152 1.932 86.059746 4.663 88.075401 2.611 93.033226 1.452 95.048859 15.1 98.059959 0.825 100.075401 5.641 110.059799 6.797 111.043785 10.435 116.070457 0.785 123.043747 3.96 128.070282 11.418 141.053772 0.783 146.08075 100.0 146.092743 1.226 173.517746 0.976 173.524475 1.622 173.529724 1.194 250.108414 0.808 268.118164 1.922 286.128815 5.051 304.056915 0.715 304.139404 94.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010146083 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146083 SCANS=16359 55.017735 5.25 55.054012 7.734 56.049309 26.657 57.033241 4.866 58.064945 32.687 60.044273 5.071 65.038391 21.016001 67.054016 68.153 68.049156 6.708 69.033249 6.497 70.028435 5.851 70.064934 8.622 71.01252 12.351 71.049011 8.79 72.04425 16.525999 72.080505 8.272 73.028229 6.626 74.059799 74.217003 81.033257 73.442001 82.064873 36.207001 83.048897 34.984001 84.044144 42.069 85.028152 12.795 86.059769 30.882 88.075401 17.289 93.033226 9.617 95.048904 100.0 98.059959 5.463 100.075462 37.355 110.059868 45.011002 111.043884 69.109001 116.070457 5.201 123.043816 26.225 128.07045 65.445999 146.0811 98.981003 173.517746 6.465 END IONS BEGIN IONS TITLE=CCMSLIB00010146084 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146084 SCANS=16360 67.053932 1.014 72.044037 0.951 74.059647 3.867 81.033089 4.934 83.048615 0.998 84.043983 3.038 86.059631 1.08 95.048729 5.276 100.075195 1.601 110.059593 2.25 111.04361 5.599 123.043671 3.94 128.07016 11.418 141.053772 0.783 146.080719 100.0 146.092743 1.226 173.528809 1.163 173.532364 0.886 250.108414 0.808 268.118164 1.922 286.128784 5.051 304.139496 53.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010146085 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146085 SCANS=16361 128.070236 1.32 146.080704 33.737 173.524475 1.707 173.530609 1.257 286.128937 1.686 304.056915 0.753 304.139343 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146086 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146086 SCANS=16362 55.017735 5.25 55.054012 7.734 56.049313 26.657 57.033241 4.866 58.064941 32.687 60.044273 5.071 65.038376 21.016001 67.054008 68.153 68.049156 6.708 69.033249 6.497 70.028435 5.851 70.064934 8.622 71.01252 12.351 71.049011 8.79 72.04425 16.525999 72.080505 8.272 73.028229 6.626 74.059784 74.217003 81.033241 73.442001 82.06488 36.207001 83.048897 34.984001 84.044128 42.069 85.028152 12.795 86.059769 30.882 88.075401 17.289 93.033226 9.617 95.048904 100.0 98.059959 5.463 100.075455 37.355 110.059845 45.011002 111.043861 69.109001 116.070457 5.201 123.043831 26.225 128.070435 65.445999 146.0811 98.981003 END IONS BEGIN IONS TITLE=CCMSLIB00010146087 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146087 SCANS=16363 67.053932 1.014 72.044037 0.951 74.059631 3.867 81.033073 4.934 83.048615 0.998 84.04393 3.038 86.059631 1.08 95.048714 5.276 100.075195 1.601 110.059593 2.25 111.043579 5.599 123.043648 3.94 128.070145 11.418 141.053772 0.783 146.080704 100.0 146.092743 1.226 173.532364 0.886 250.108414 0.808 268.118164 1.922 286.128754 5.051 304.139465 53.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010146088 PEPMASS=646.255 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=MCE-DRUG NAME=acarbose [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 INCHIAUX=XUFXOAAUWZOOIT-UGEKTDRHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146088 SCANS=16364 128.070236 1.32 146.080704 33.737 173.530609 1.257 286.128937 1.686 304.056915 0.753 304.139343 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146094 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146094 SCANS=16370 40.987289 0.25 41.026123 0.04 41.038677 0.34 41.988125 0.033 42.033909 15.234 43.017921 0.142 44.04953 0.311 44.979393 1.083 45.033634 0.056 45.98719 0.376 46.995037 2.137 47.966515 0.027 48.002892 0.079 48.990746 0.076 50.015171 0.149 51.022991 1.014 53.002308 0.024 53.03862 0.498 54.010078 0.047 55.017891 0.334 55.054306 0.071 55.934353 0.247 56.049519 1.527 56.942123 0.115 57.057335 2.665 57.934708 0.168 58.028801 0.044 58.932652 0.112 58.997833 0.829 59.930195 0.543 59.998631 0.075 60.004395 0.043 60.930542 0.027 60.993935 0.288 61.010658 1.075 61.494301 0.039 61.498081 0.054 61.927612 0.094 62.015099 0.139 62.018456 0.757 62.989914 6.416 62.993641 0.059 62.995689 0.089 63.022945 1.167 63.989353 0.039 63.993324 0.054 63.997704 0.239 64.014275 0.074 64.030777 0.05 64.985725 0.164 65.005501 0.08 65.038582 9.404 65.040825 0.056 66.04641 0.264 67.041664 0.159 67.054276 0.076 68.049538 0.037 69.009766 0.203 69.033546 0.044 69.509995 0.043 69.999123 1.602 70.499542 0.165 70.503029 0.068 70.957726 0.133 70.99781 0.063 71.929184 0.059 72.937073 0.57 73.974747 0.031 74.478668 0.05 74.927536 0.049 74.982605 0.03 75.935341 0.074 75.999153 0.072 76.50309 0.04 76.932983 0.042 77.008293 0.305 77.038605 3.262 77.041183 0.041 77.940796 0.03 78.009209 0.046 78.01413 2.165 78.033813 0.045 78.046425 0.079 78.515198 0.175 79.004326 0.494 79.021225 1.496 79.041679 0.04 79.054222 3.526 79.056366 0.054 79.504494 0.066 80.009254 0.177 80.02478 0.052 80.049469 0.474 80.062065 0.355 81.017151 0.181 81.033516 0.068 81.057373 0.126 81.069893 3.209 81.072067 0.047 81.990593 0.118 82.065208 0.065 82.494514 0.186 82.979935 0.492 82.99469 0.044 83.049225 0.042 83.480278 0.051 83.483871 1.137 83.984207 0.097 83.987762 0.46 84.014801 0.192 84.044449 0.044 84.488136 0.057 84.959328 1.041 84.977333 0.054 85.481316 0.108 85.960114 0.106 85.967148 0.277 86.967911 0.044 87.019966 0.567 87.520409 0.062 87.906548 0.106 88.968269 0.062 89.038582 0.954 89.522781 0.06 90.006302 0.491 90.046432 1.055 90.506706 0.077 90.947639 0.331 90.995583 1.281 91.047859 0.058 91.054245 22.097 91.056824 0.287 91.059799 0.074 91.495949 0.179 91.499542 2.589 91.912483 0.031 91.985176 3.252 91.987846 0.043 91.999908 0.35 92.049484 0.541 92.062126 0.027 92.485634 0.283 92.489067 10.397 92.491783 0.145 92.989487 1.051 92.99295 3.054 92.996483 0.034 93.033539 0.078 93.05735 0.055 93.069946 1.094 93.491318 0.026 93.493362 0.697 94.028831 0.083 94.041351 3.124 94.044945 0.035 94.065079 0.116 94.486626 0.037 95.008652 0.047 95.018707 0.095 95.049149 3.035 95.052834 0.04 96.044403 0.067 99.011292 5.445 99.014946 0.042 99.017014 0.072 99.511719 0.595 100.000801 11.607 100.003906 0.125 100.007523 0.165 100.015968 0.105 100.501381 2.194 100.504639 30.98 100.507919 0.341 100.511925 0.042 100.516502 0.18 100.52002 0.146 100.523926 0.051 100.990349 0.265 101.005188 7.746 101.009293 0.06 101.494308 1.537 101.506866 0.124 101.994812 0.117 101.99823 4.341 102.002235 0.033 102.007256 0.027 102.046432 0.051 102.498634 0.567 102.930031 0.109 102.969917 1.688 102.999245 0.197 103.001595 0.027 103.00779 0.057 103.054253 0.888 103.493149 0.053 103.970711 0.215 103.977737 0.237 103.996925 0.209 104.049492 0.052 104.06205 0.068 104.500801 0.148 104.978569 0.031 105.044739 0.398 105.057281 0.045 105.069977 0.318 105.917046 0.036 106.065163 1.858 107.008392 0.067 107.043671 0.027 107.049187 12.583 107.053322 0.126 107.072937 0.495 107.512497 0.08 107.999008 0.176 108.016518 45.181999 108.019867 0.495 108.022911 0.319 108.025772 0.04 108.030067 0.229 108.033936 0.194 108.038933 0.104 108.044472 0.051 108.056999 1.246 108.080803 0.211 108.512558 0.032 108.517059 10.38 108.520767 0.085 108.522766 0.034 108.958237 0.066 109.006088 1.095 109.018623 0.178 109.064903 10.48 109.069313 0.086 109.506493 0.083 109.509956 2.994 109.518959 0.034 110.010452 0.437 110.060097 0.207 110.51947 0.116 111.003471 0.169 111.044121 0.247 111.508759 0.772 112.009209 0.035 112.01255 1.094 112.513153 0.161 113.506142 0.266 113.990067 0.133 114.986305 0.249 115.024277 0.055 115.054283 0.08 116.049538 0.259 116.479675 0.025 116.909248 0.086 116.984711 0.104 117.021812 0.549 117.057381 1.803 117.522049 0.118 117.917137 0.035 118.041367 0.599 118.065186 1.814 119.001274 0.327 119.049332 3.239 119.054375 0.027 119.059959 0.06 119.524605 0.71 120.001968 0.033 120.025246 0.156 120.044472 1.985 120.046738 0.028 120.057137 0.133 120.080887 0.077 120.940483 0.097 120.980453 0.972 120.998314 0.074 121.039749 0.082 121.064957 1.951 121.493752 0.046 121.501457 2.588 121.511826 0.052 121.912819 0.024 121.981186 0.153 121.988312 0.196 122.001961 0.483 122.096642 0.28 122.989037 0.038 122.995049 0.05 123.991539 0.167 124.990013 0.057 125.490974 0.081 125.989983 0.304 126.48909 0.106 126.987679 0.067 129.004471 0.053 129.013229 4.587 129.513916 0.94 130.002655 0.102 130.065247 0.223 130.484009 0.113 130.506607 16.011 130.512192 0.047 130.524429 0.08 130.529831 0.107 131.007187 3.175 131.049362 0.024 131.072983 0.066 132.080963 0.572 133.052322 0.286 133.065079 0.039 133.088745 0.173 133.988403 0.236 134.060135 5.46 134.062592 0.058 134.066208 0.053 134.919861 0.142 134.956451 0.644 134.989136 0.061 135.060089 0.025 135.067993 15.26 135.070404 0.192 135.074081 0.095 135.927719 0.077 136.951843 0.049 137.011856 0.299 137.476379 0.111 137.917953 0.041 137.993637 0.12 137.99852 0.113 138.012604 0.039 138.018494 17.445 138.038528 0.077 138.043533 0.118 138.519165 3.612 138.91568 0.089 138.951141 0.068 138.991058 0.584 139.923569 0.074 139.973312 0.055 139.998764 0.124 140.931503 0.061 142.014816 0.214 144.055771 0.074 144.988266 0.545 145.489441 0.126 145.986298 0.197 146.060287 0.035 146.986893 0.208 147.486206 0.11 147.983459 0.077 148.075897 0.134 148.481308 0.112 148.979446 0.1 149.08371 0.254 149.526443 0.269 149.715134 0.083 149.717468 0.07 150.028259 0.06 150.054749 0.103 150.058243 0.026 150.063232 0.39 150.069046 0.287 150.0737 0.054 150.078461 0.096 150.082184 0.228 150.0858 0.54 150.091553 100.0 150.098663 0.713 150.1026 0.081 150.104843 0.041 150.10701 0.077 150.110947 0.034 150.114365 0.251 150.120041 0.314 150.12822 0.134 150.135849 0.068 150.95134 0.755 151.998947 0.583 152.930634 0.051 152.941544 0.029 152.967438 0.134 152.999863 0.068 153.949356 0.05 153.959335 0.025 154.947296 0.155 155.022507 0.134 155.954987 0.337 155.991913 0.211 156.49118 0.099 156.989456 0.052 157.95195 0.059 158.942169 0.063 167.953979 0.053 168.102493 1.405 168.96199 0.143 170.009598 0.344 171.960434 0.067 172.958572 0.136 173.523514 0.033 173.525528 0.026 178.94664 0.865 END IONS BEGIN IONS TITLE=CCMSLIB00010146095 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146095 SCANS=16371 40.987194 0.156 42.033833 8.085 42.035885 0.198 43.017822 0.095 44.049461 0.392 44.979305 1.506 45.033634 0.115 45.987118 0.766 46.994946 3.213 48.002892 0.161 48.990688 0.154 53.038502 0.351 55.017696 0.129 55.934288 0.501 56.049381 0.878 56.942123 0.234 57.057224 1.749 57.934612 0.341 58.932644 0.105 58.997688 0.404 59.930126 1.105 61.010612 2.186 61.498238 0.096 61.927612 0.191 62.018436 1.539 62.989841 8.6 62.993641 0.12 62.995689 0.181 63.993431 0.109 63.997635 0.487 64.014267 0.15 64.985725 0.334 65.005409 0.162 65.038445 1.777 66.04631 0.119 67.041588 0.135 69.010086 0.265 69.998978 0.754 70.957642 0.27 71.929184 0.121 72.936951 1.125 77.008209 0.62 77.038498 0.13 78.01355 4.402 78.515251 0.102 79.004242 1.005 79.021233 3.044 79.054031 2.063 79.504494 0.133 80.009254 0.36 80.02478 0.105 80.04924 0.252 80.061943 0.189 81.017174 0.368 81.069778 2.185 81.990791 0.234 82.494911 0.246 83.483994 0.185 84.959091 0.18 87.019897 1.153 87.520294 0.127 88.968269 0.127 89.522781 0.122 90.006683 0.873 90.046211 0.454 90.507423 0.15 90.947609 0.672 90.995598 0.355 91.047859 0.119 91.054146 13.998 91.060074 0.15 91.49987 0.712 91.985039 1.467 92.000214 0.181 92.049309 0.234 92.488937 5.331 92.992798 3.68 93.069771 0.354 93.493286 0.584 94.041206 2.301 94.06488 0.144 95.008652 0.096 95.018707 0.193 95.048988 2.399 99.011391 7.719 99.017014 0.146 99.512039 1.159 100.00071 23.047001 100.007523 0.335 100.015968 0.213 100.504501 30.862 100.516502 0.367 100.52002 0.296 100.523926 0.103 100.990257 0.539 101.005211 5.022 101.494247 3.125 101.998108 8.828 102.498619 1.154 102.969803 0.438 103.007927 0.116 103.054146 0.826 103.493103 0.109 103.977768 0.098 103.996864 0.426 104.500748 0.301 105.044601 0.348 105.069778 0.105 106.064987 1.188 107.008392 0.136 107.049088 8.369 107.07267 0.4 107.512444 0.162 107.999008 0.358 108.016609 59.799 108.023384 0.648 108.030067 0.466 108.033936 0.394 108.038933 0.212 108.05687 1.412 108.51725 9.763 108.958237 0.134 109.006058 2.227 109.018654 0.239 109.064896 5.965 109.50988 6.09 110.010513 0.889 110.060059 0.114 110.519592 0.236 111.003433 0.345 111.044067 0.298 111.508728 1.571 112.012474 2.225 112.513168 0.328 113.506142 0.542 113.990196 0.27 114.986366 0.507 115.024338 0.112 116.909248 0.175 116.984711 0.211 117.022057 0.338 117.057312 1.21 118.041168 0.475 118.065063 1.918 119.00135 0.438 119.0494 3.388 119.059357 0.104 119.524673 1.445 120.025688 0.317 120.04435 1.684 120.940323 0.197 120.980385 1.678 120.998314 0.15 121.064995 1.324 121.493752 0.093 121.501518 5.264 121.511826 0.106 121.980843 0.147 121.988297 0.35 122.002167 0.982 122.096786 0.308 122.99527 0.102 123.991592 0.339 124.990013 0.115 125.490974 0.164 125.989983 0.619 126.48909 0.215 126.987679 0.136 129.004471 0.108 129.013245 9.33 129.513977 1.912 130.002655 0.206 130.484009 0.231 130.506683 32.563999 130.524429 0.163 130.529831 0.217 131.007401 6.458 132.080948 0.499 133.988647 0.112 134.060059 4.995 134.919891 0.288 134.956451 1.309 135.068039 4.602 136.951843 0.101 137.011917 0.434 137.476379 0.226 137.993637 0.244 137.99852 0.229 138.018509 35.480999 138.038528 0.156 138.043533 0.24 138.519226 7.346 138.951141 0.139 138.991043 1.187 139.923615 0.151 139.973312 0.113 139.998764 0.252 140.931747 0.104 142.014816 0.435 144.988266 1.109 145.489441 0.255 145.986298 0.401 146.986893 0.423 147.486206 0.224 147.983459 0.156 148.075867 0.185 148.481308 0.227 148.979446 0.203 149.083481 0.101 149.526443 0.547 149.713821 0.169 150.028259 0.123 150.054749 0.21 150.063232 0.793 150.069046 0.583 150.091705 100.0 150.114365 0.509 150.120041 0.639 150.12822 0.273 150.135849 0.137 150.95137 1.535 151.998962 1.186 152.930634 0.103 152.967438 0.273 153.000046 0.138 153.949356 0.102 154.947296 0.316 155.022507 0.272 155.955139 0.684 155.991913 0.43 156.49118 0.2 156.989456 0.105 157.95195 0.119 158.942169 0.128 168.102493 2.858 168.962051 0.29 170.009598 0.7 171.960434 0.136 172.958572 0.277 178.94664 1.76 END IONS BEGIN IONS TITLE=CCMSLIB00010146096 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146096 SCANS=16372 40.987194 0.504 42.033798 26.198 42.035885 0.642 42.036991 0.63 43.017822 0.309 44.049461 1.271 44.979305 4.879 45.033592 0.343 45.987118 2.481 46.994938 10.411 48.002808 0.463 48.990688 0.498 53.038502 1.136 55.017696 0.418 55.934288 1.625 56.049381 2.844 56.942123 0.759 57.057182 5.667 57.934612 1.105 58.932644 0.34 58.997688 1.309 59.930126 3.58 61.010509 7.082 61.498238 0.311 61.927612 0.62 62.018353 4.988 62.989773 27.865999 62.993641 0.389 62.995689 0.587 63.993431 0.353 63.997635 1.578 64.014175 0.459 64.985565 1.081 65.005409 0.526 65.038445 5.76 66.04631 0.386 67.041588 0.436 69.009911 0.858 69.998978 2.444 70.957642 0.876 71.929184 0.391 72.936951 3.647 77.008209 2.01 77.038498 0.422 78.013969 5.204 78.515251 0.331 79.004242 3.257 79.021072 7.491 79.054031 6.686 79.504494 0.432 80.04924 0.816 80.061943 0.611 81.069748 7.081 81.990608 0.759 82.494476 0.625 83.483994 0.599 84.959091 0.582 87.019897 3.736 87.520294 0.412 88.968269 0.41 89.522781 0.397 90.046211 1.471 90.947609 2.178 90.995598 1.149 91.054085 45.358002 91.060074 0.487 91.499702 1.744 91.985039 4.753 91.999878 0.339 92.049309 0.759 92.488937 17.273001 92.992798 11.922 93.069725 1.147 93.493286 1.893 94.041206 7.456 94.06488 0.466 95.008652 0.311 95.018707 0.626 95.048988 7.773 100.00071 74.676003 100.007523 1.086 100.015968 0.689 100.504425 100.0 100.516502 1.189 100.52002 0.96 100.523926 0.334 100.990257 1.747 101.005157 16.273001 101.494247 10.126 101.998108 28.606001 102.498619 3.739 102.969803 1.42 103.007927 0.376 103.054146 2.678 103.493103 0.352 103.977768 0.317 103.996864 1.38 104.500748 0.976 105.044601 1.129 105.069641 0.322 106.064987 3.849 107.008392 0.442 107.049065 27.117001 107.07267 1.297 107.512444 0.526 108.016342 8.366 108.05687 4.575 108.517036 1.174 108.958237 0.434 109.006058 7.215 109.064705 9.043 109.509872 19.732 110.010513 2.88 110.060059 0.369 111.003433 1.117 111.044067 0.965 111.508728 5.09 112.012459 7.208 112.513168 1.064 113.506142 1.756 116.909248 0.567 117.057259 3.921 118.041168 1.54 118.065063 6.216 119.049248 1.059 119.059357 0.337 119.524269 0.615 120.04435 5.456 120.940323 0.637 120.980385 5.438 121.064705 1.014 121.980843 0.477 121.988297 1.133 132.080521 0.601 133.988647 0.363 134.060059 16.183001 134.919891 0.933 134.95665 0.313 135.067917 14.91 137.01178 1.407 138.951141 0.449 138.991043 3.847 139.923615 0.489 139.998764 0.818 140.931747 0.336 148.075867 0.6 149.083481 0.326 149.713821 0.547 150.091324 0.866 150.951157 1.171 151.998962 3.844 152.930634 0.333 153.000046 0.446 155.022507 0.882 155.954758 0.713 158.942169 0.416 168.962204 0.395 170.009598 2.269 END IONS BEGIN IONS TITLE=CCMSLIB00010146097 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146097 SCANS=16373 42.033924 2.04 46.995079 0.158 48.002918 0.19 57.057396 0.301 61.010681 1.283 62.018494 1.038 62.989929 2.694 64.014282 0.178 64.985832 0.2 69.010231 0.311 78.013397 4.324 79.02124 3.606 80.009171 0.294 80.024742 0.125 81.017097 0.323 81.069893 0.26 81.991188 0.13 82.494942 0.291 90.006561 1.034 91.047859 0.141 91.054268 4.746 91.499779 0.843 92.000412 0.214 93.069862 0.227 99.011345 9.145 99.017014 0.172 99.511932 1.373 100.000969 0.302 100.504837 6.018 101.005524 0.834 105.069901 0.125 107.049622 0.243 107.998909 0.424 108.016571 70.843002 108.023384 0.768 108.03006 0.553 108.033813 0.467 108.038933 0.252 108.517212 11.566 109.018715 0.283 109.064919 7.067 109.510208 0.176 110.519524 0.28 112.012695 0.172 113.990295 0.32 114.986252 0.601 115.024338 0.132 116.984581 0.201 117.022064 0.4 117.057449 0.329 119.001312 0.519 119.04937 4.013 119.524628 1.712 120.025818 0.375 121.065002 1.569 121.501434 5.296 121.511826 0.125 122.002068 1.028 122.096672 0.364 122.99527 0.12 123.991592 0.401 124.990013 0.136 125.490952 0.192 125.990005 0.699 126.489128 0.254 126.988037 0.16 129.013123 3.738 129.513809 0.749 130.002594 0.212 130.506622 34.069 130.524368 0.193 130.529785 0.225 131.007339 6.507 132.081055 0.591 134.95636 1.551 135.068115 4.238 136.951843 0.119 137.011795 0.461 137.476364 0.16 138.018387 15.123 138.519165 3.204 142.014694 0.488 144.988297 0.399 149.52623 0.254 150.063141 0.714 150.068939 0.487 150.091629 100.0 150.114304 0.604 150.119949 0.723 150.128403 0.324 150.135742 0.159 150.951309 1.819 152.967361 0.323 154.947205 0.303 155.955154 0.811 157.95195 0.141 168.102325 0.769 168.962051 0.326 171.959854 0.152 172.958481 0.241 178.946503 0.945 END IONS BEGIN IONS TITLE=CCMSLIB00010146098 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146098 SCANS=16374 42.034016 0.691 45.033676 0.115 48.002953 0.138 57.057545 0.092 61.010765 1.02 62.018585 0.532 62.990032 1.942 64.014389 0.095 64.986107 0.095 69.010147 0.105 78.013527 4.402 79.021355 3.008 80.009315 0.36 80.024826 0.096 81.017235 0.368 81.070114 0.101 82.495247 0.234 90.006828 0.75 90.507423 0.15 91.05442 1.443 91.500183 0.5 99.011467 4.612 99.512207 0.721 100.504959 1.411 101.005539 0.208 107.049828 0.119 107.999184 0.201 108.016701 32.676998 108.030083 0.161 108.034149 0.215 108.517334 5.021 109.018517 0.111 109.065041 2.458 110.519722 0.13 113.990097 0.249 114.986595 0.263 116.984818 0.211 117.022041 0.253 117.057518 0.133 119.00145 0.183 119.049492 1.897 119.524826 0.954 120.025459 0.173 120.998314 0.15 121.065117 0.683 121.493752 0.093 121.501595 5.264 122.002251 0.982 122.097069 0.12 123.991585 0.266 125.49099 0.164 125.98996 0.619 126.489037 0.159 126.987328 0.136 129.004471 0.108 129.013275 9.33 129.514023 1.912 130.002716 0.206 130.484009 0.231 130.506729 32.563999 130.524521 0.113 130.529877 0.217 131.007462 6.458 132.08107 0.214 134.956543 1.046 135.068268 1.385 137.012344 0.241 137.476379 0.226 137.993637 0.244 137.99852 0.229 138.018555 35.480999 138.038528 0.156 138.043533 0.24 138.519257 7.346 139.973312 0.113 142.014923 0.435 144.988266 1.109 145.489441 0.255 145.986298 0.401 146.986893 0.423 147.486206 0.224 147.983459 0.156 148.481308 0.227 148.979446 0.203 149.526535 0.547 150.028259 0.123 150.054749 0.21 150.063309 0.793 150.069122 0.583 150.091782 100.0 150.114426 0.495 150.120117 0.639 150.128006 0.254 150.135941 0.137 150.951508 1.296 152.96756 0.194 153.949356 0.102 154.947372 0.316 155.955322 0.407 155.991913 0.43 156.49118 0.2 156.989456 0.105 168.102539 2.858 168.961975 0.29 171.960983 0.136 172.958649 0.277 178.946701 1.76 END IONS BEGIN IONS TITLE=CCMSLIB00010146099 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146099 SCANS=16375 41.038666 0.163 42.033924 2.383 42.69186 0.259 42.694256 0.403 43.017937 0.091 43.029171 0.421 43.041763 0.118 44.049545 0.241 51.022991 0.667 52.018246 1.547 53.0135 1.849 53.026043 0.088 53.038651 1.087 54.033886 2.402 55.017887 0.533 55.02914 0.324 55.041714 0.092 55.054283 2.068 56.049484 0.168 65.038605 0.349 67.054237 1.187 68.049492 1.809 69.044739 3.436 70.028748 0.618 72.044388 0.385 73.028442 0.281 77.038574 0.397 78.033852 1.751 79.029099 2.11 79.054214 2.606 80.013084 0.501 80.036911 0.327 80.049492 11.202 80.051926 0.13 81.044754 2.931 81.057335 0.319 81.069908 0.098 84.04438 0.467 91.054253 0.997 92.049461 0.186 93.069901 2.557 94.052643 0.082 95.049156 0.659 95.060402 12.137 95.064003 0.135 95.085602 0.15 96.044418 1.65 96.055649 7.472 97.039688 19.301001 97.043381 0.221 97.052246 0.073 98.023674 0.306 98.096382 0.922 103.054253 0.376 105.044769 0.303 105.057358 0.142 105.069946 0.158 106.040077 0.587 106.052536 0.07 107.049179 0.093 107.060394 0.102 107.085495 0.631 108.055695 0.116 118.065178 0.174 119.060509 0.132 120.055733 0.43 120.080826 5.016 121.06472 0.712 121.076027 0.189 122.050415 0.306 122.063072 0.14 122.071274 100.0 122.073471 1.086 122.07653 0.815 122.079391 1.135 122.087448 0.537 122.092163 0.548 122.09668 0.3 126.091316 0.089 131.060471 0.092 132.05574 0.34 133.063507 0.914 136.087418 0.159 148.076233 0.411 148.087006 11.579 148.093887 0.072 149.716003 0.321 149.717911 0.14 150.091278 1.467 150.102707 12.8 162.089539 0.151 165.113831 0.185 166.086456 13.059 166.09465 0.07 173.52153 0.095 173.523407 0.226 173.526657 0.158 173.531326 0.154 178.086472 8.989 196.097046 5.411 220.133591 14.614 220.14621 0.106 263.176117 4.174 289.191254 0.218 341.197937 0.16 384.23996 19.356001 END IONS BEGIN IONS TITLE=CCMSLIB00010146100 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146100 SCANS=16376 42.69186 0.411 42.694256 0.638 44.049519 0.381 55.054253 0.449 56.049454 0.266 79.054184 2.777 80.049393 2.905 81.044693 0.576 84.044312 0.409 93.069839 1.191 95.060379 3.12 96.044479 0.51 96.055626 0.711 97.039589 0.861 98.096382 1.462 106.040359 0.261 107.085457 1.001 120.055817 0.536 120.080734 2.742 121.064613 1.128 122.050415 0.484 122.071205 100.0 122.079292 1.8 122.087448 0.852 122.092163 0.869 122.097183 0.354 133.063385 0.521 136.087418 0.252 148.07692 0.651 148.087021 13.07 150.091019 2.327 150.102707 10.075 162.089539 0.24 165.113876 0.294 166.086456 20.709999 173.526871 0.25 173.531326 0.244 178.086456 14.256 196.097031 8.582 220.133728 12.391 263.176117 6.619 289.191254 0.345 341.197937 0.253 384.23996 30.695 END IONS BEGIN IONS TITLE=CCMSLIB00010146101 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146101 SCANS=16377 44.049519 0.424 55.054253 0.499 56.049454 0.296 79.054192 3.085 80.049408 3.227 81.044693 0.64 84.044312 0.454 93.069839 1.323 95.060394 3.466 96.044479 0.566 96.055626 0.79 97.039589 0.957 98.096405 1.624 106.040359 0.29 107.085457 1.112 120.05571 0.596 120.080757 3.046 121.064613 1.254 122.050438 0.487 122.071228 100.0 122.079147 1.779 122.087639 0.782 122.092308 0.966 122.096657 0.394 133.063385 0.578 136.087418 0.28 148.07692 0.724 148.087006 14.52 150.091019 2.585 150.102722 8.828 162.089539 0.267 166.086411 23.007 173.526871 0.278 178.086395 15.837 196.096939 9.534 220.133514 8.893 263.175476 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010146102 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146102 SCANS=16378 42.69186 1.339 42.694256 2.08 122.070885 16.349001 150.102432 1.658 220.133408 1.813 384.239838 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146103 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146103 SCANS=16379 79.054146 0.343 80.049309 0.597 95.060295 0.686 98.096291 0.441 120.056061 0.235 120.080452 0.235 122.050392 0.484 122.071198 100.0 122.079414 1.8 122.087288 0.852 122.09201 0.821 122.097763 0.324 148.087051 9.396 150.102722 10.075 165.113876 0.294 166.086563 8.996 173.531326 0.244 178.086578 6.676 196.097198 5.054 220.133881 12.391 263.176331 6.619 289.191254 0.345 341.197937 0.253 384.241028 3.228 END IONS BEGIN IONS TITLE=CCMSLIB00010146104 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146104 SCANS=16380 43.790031 0.261 43.792381 0.219 44.768112 0.188 50.015186 0.268 51.023006 0.444 53.038689 0.388 63.022968 0.32 65.038635 1.065 66.046471 0.089 67.041695 1.454 74.015129 0.744 75.022964 0.652 76.030785 0.816 77.038597 0.973 78.033798 0.407 78.046425 0.703 78.783272 0.094 80.049522 1.244 81.05735 0.104 86.01516 0.15 87.022942 0.736 89.03862 0.192 92.049538 1.327 93.044785 0.09 93.057411 0.342 94.05262 0.296 95.036644 1.037 95.049179 1.021 96.044342 0.093 98.015144 1.172 99.022972 0.796 100.030792 0.336 101.038589 0.126 102.046448 1.417 105.0448 0.12 106.02877 0.228 107.060455 0.539 108.068306 0.784 109.076103 2.038 110.015175 0.239 110.060081 0.224 111.022972 0.497 112.018036 0.098 113.03862 0.173 115.054298 0.33 119.049164 0.134 119.999481 0.098 122.015137 0.511 122.047577 0.282 123.022934 0.372 124.030807 0.326 125.038628 1.032 126.046448 3.748 127.04171 0.281 127.054314 0.399 128.049576 0.55 128.06218 0.721 129.044724 0.091 129.057388 0.447 131.999512 0.097 134.015167 0.137 135.022964 0.237 137.038666 0.175 137.071045 4.224 139.054382 0.335 140.049591 0.881 143.04921 0.145 145.064896 0.682 146.015121 0.28 146.060165 0.319 147.02301 0.137 148.030716 0.147 149.038635 0.407 149.70842 0.185 149.710724 0.101 149.712845 0.359 149.715912 0.594 149.718918 0.406 150.042938 0.115 150.046478 7.163 151.041763 0.161 151.054337 3.274 152.049606 0.451 152.054916 0.124 152.062119 28.059999 152.065826 0.102 152.069305 0.173 153.057388 3.092 153.069962 0.515 154.065216 1.892 155.06044 0.27 155.07309 0.348 157.007172 0.113 158.014984 0.119 161.038712 0.9 162.046463 0.388 163.054367 1.005 164.049652 0.717 164.062225 0.223 165.057495 0.113 165.070038 0.21 166.065414 0.138 167.073044 0.121 168.068161 0.163 169.065018 4.906 170.015366 0.135 170.060303 0.523 171.023102 0.175 172.030991 0.192 173.038879 0.145 173.516769 0.198 173.522263 0.283 173.524612 0.324 173.527039 0.11 174.046616 0.565 175.041824 0.281 175.054642 0.111 176.049652 0.131 176.062378 0.205 177.057571 1.897 178.056183 0.091 178.065369 15.692 178.069962 0.115 179.036179 0.238 179.058472 0.15 179.060776 1.349 179.063858 0.706 179.065735 0.479 179.073166 100.0 179.082443 0.477 179.08522 0.232 179.090225 0.109 179.110046 0.329 180.077545 0.133 180.081024 11.15 182.060364 0.964 183.068161 3.873 185.038895 0.387 186.034042 0.117 186.04657 0.261 187.041931 0.14 187.054443 0.911 188.049713 1.128 188.062302 0.112 189.05751 0.524 189.070114 0.418 190.065308 3.225 191.060425 0.117 191.07309 1.53 192.068314 0.112 192.080948 0.227 193.076263 0.228 193.088882 1.546 194.083984 1.499 194.096466 0.203 195.091904 0.536 196.03096 0.15 196.076004 0.556 197.038818 0.465 198.04657 2.49 199.041855 0.876 199.054398 0.697 200.049713 0.163 200.062271 1.527 201.057571 0.962 202.065247 0.246 204.08107 0.219 205.076263 0.985 206.084183 0.276 211.063095 5.0 217.076355 0.216 217.088913 0.198 218.084213 0.61 218.096802 0.137 219.092026 0.418 220.075867 0.097 221.071259 0.136 228.0811 0.224 229.076385 0.143 230.084137 0.112 231.092041 0.465 232.099869 0.782 235.086929 0.85 242.083954 0.102 243.092026 0.888 244.099777 0.43 245.10759 1.995 253.076416 0.128 254.084167 0.386 255.091934 5.231 256.087677 0.103 256.099762 1.752 257.095032 0.289 257.107574 0.325 259.086945 0.128 267.079376 0.123 268.087341 0.182 268.099579 0.1 269.095154 0.126 270.103027 3.781 271.087067 0.184 271.110962 1.335 272.09491 0.158 272.118744 2.28 273.102722 2.035 281.095459 0.207 282.10321 0.719 283.111206 0.419 284.118805 1.089 285.126801 0.087 286.134399 0.189 287.118225 0.463 298.0979 0.121 299.105835 0.375 300.113647 4.304 314.129272 3.988 315.136871 42.058998 315.158844 0.294 315.168793 0.482 394.122437 11.949 END IONS BEGIN IONS TITLE=CCMSLIB00010146105 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146105 SCANS=16381 43.790031 0.645 43.792381 0.542 92.049538 0.665 109.076004 1.901 137.070999 8.419 152.062164 1.524 173.516769 0.488 173.523071 0.602 173.525986 0.768 179.036179 0.588 179.073196 100.0 179.110046 0.814 180.081024 9.251 183.06813 6.214 193.088913 2.991 194.083176 0.748 211.063049 12.358 245.106918 0.966 255.09198 1.95 256.09964 1.819 271.111877 0.688 272.119049 3.686 273.102722 4.493 282.103241 1.244 283.111938 0.569 284.118866 2.254 287.117859 1.022 300.1138 9.687 314.129333 7.164 315.136841 67.863998 315.168793 1.191 394.122437 29.534 END IONS BEGIN IONS TITLE=CCMSLIB00010146106 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146106 SCANS=16382 92.049538 0.665 109.075935 1.901 137.071014 8.419 152.062164 1.524 173.516769 0.488 179.036179 0.588 179.073196 100.0 179.110046 0.814 180.081039 9.251 183.068176 6.214 193.088974 2.991 194.083176 0.748 211.06308 12.358 245.106918 0.966 255.09198 1.95 256.09964 1.819 271.111877 0.688 272.119049 3.686 273.102722 4.493 282.103241 1.244 283.111938 0.569 284.118835 2.254 287.11734 1.022 300.113831 9.687 314.129517 7.164 315.137146 15.528 END IONS BEGIN IONS TITLE=CCMSLIB00010146107 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146107 SCANS=16383 43.790031 2.183 43.792381 1.835 173.523071 2.038 315.137054 23.01 394.122498 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146108 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146108 SCANS=16384 109.076263 0.754 137.070969 6.137 173.525986 1.131 179.073135 36.125 180.081009 5.454 183.067947 2.451 193.088745 1.65 211.062927 4.804 273.102692 1.365 284.118958 1.308 287.118866 0.796 300.113708 5.664 314.128906 4.021 315.136719 100.0 315.168793 1.755 394.120941 1.273 END IONS BEGIN IONS TITLE=CCMSLIB00010146109 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146109 SCANS=16385 109.075699 2.369 137.070892 8.093 173.516632 1.452 179.073273 100.0 180.081085 8.878 183.067963 2.025 193.088989 2.887 211.063217 2.204 255.09201 1.478 256.100342 1.54 272.119507 4.261 273.103119 3.826 282.103088 2.052 284.118958 1.943 300.114716 9.074 314.130341 7.735 315.13797 14.79 END IONS BEGIN IONS TITLE=CCMSLIB00010146111 PEPMASS=394.122 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=MCE-DRUG NAME=amsacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146111 SCANS=16387 137.071106 4.764 173.52507 2.814 179.07338 32.387001 180.081146 3.846 273.103363 2.482 284.119385 1.699 300.114258 7.31 314.129425 5.223 315.137054 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146112 PEPMASS=463.085 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=MCE-DRUG NAME=Rimonabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010146112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146112 SCANS=16388 42.033829 2.649 42.331615 1.59 42.333271 2.018 51.022987 2.219 55.054199 10.652 56.049385 9.422 57.044758 1.038 74.015114 1.079 75.022957 13.36 76.03083 1.321 77.038651 1.81 82.065002 2.61 84.080505 80.797997 84.086441 2.385 84.089249 1.835 84.983978 1.035 86.96328 0.905 91.054253 4.355 95.049179 1.832 98.999695 0.918 99.091568 14.407 101.038635 2.075 102.04644 17.615 108.98407 2.949 110.99971 1.047 115.054337 0.678 119.049194 4.32 125.015358 8.492 126.010582 0.946 126.994629 4.837 127.041748 2.708 128.002426 5.131 128.049545 43.108002 129.010269 6.028 129.044785 5.609 129.057388 3.436 132.960739 5.349 136.007568 5.384 137.002899 1.766 137.01535 82.575996 137.017746 0.644 138.01062 2.086 139.005844 5.34 140.049576 6.672 144.960815 2.678 145.005081 1.069 146.060135 5.157 149.015366 1.136 149.713577 1.697 149.716049 5.75 149.718201 2.092 150.010666 0.809 153.044815 1.607 154.040161 0.752 156.055695 1.349 159.97168 12.298 160.979584 1.266 161.002838 1.99 162.010742 5.878 162.971405 6.272 163.018463 13.667 164.026291 92.787003 170.976517 5.868 171.971802 3.29 172.967041 26.914 173.521088 1.032 173.524597 2.989 173.526199 2.055 173.530716 1.922 173.987366 4.345 174.010773 1.414 174.046783 1.506 180.021408 1.238 184.967041 1.321 184.979553 1.045 187.006012 3.085 188.013748 1.174 189.021576 5.815 191.013412 4.807 195.971817 2.891 197.987274 2.464 203.073395 1.382 205.016693 1.67 212.961853 0.853 213.982681 1.514 222.982834 3.894 224.026672 1.554 228.068604 4.459 229.076462 10.357 230.08429 9.891 237.034378 1.439 238.042191 9.192 248.003357 1.734 250.0298 1.232 257.987701 1.362 263.037445 4.908 264.045441 3.91 265.05307 36.401001 272.003754 0.921 273.011017 2.599 274.019043 2.234 281.964417 17.907 284.998474 1.524 293.048401 3.511 299.014252 35.027 300.022003 24.292 307.980011 1.137 319.967407 1.753 328.016357 4.007 337.005005 2.73 362.985413 22.228001 380.939514 1.515 380.996033 100.0 463.085449 63.740002 END IONS BEGIN IONS TITLE=CCMSLIB00010146113 PEPMASS=463.085 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=MCE-DRUG NAME=Rimonabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010146113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146113 SCANS=16389 42.033829 2.649 42.331615 1.59 42.333771 2.018 55.054165 10.652 56.049385 9.422 82.064919 2.61 84.080505 80.797997 84.086441 2.385 84.089249 1.835 99.091415 12.671 125.015579 3.147 128.049393 4.29 137.015274 20.481001 140.049576 2.201 159.971786 6.562 163.018112 2.819 164.02623 82.834999 170.976547 3.463 171.972 2.133 172.966965 6.656 173.525864 2.879 173.530716 1.922 173.987061 3.035 189.021347 2.712 191.013351 3.809 197.987198 2.057 213.983002 1.514 222.982819 3.894 230.084091 3.028 238.04216 2.974 264.045624 2.06 265.052917 26.615999 273.010864 2.599 281.964172 11.555 293.048737 3.511 299.014038 20.132999 300.021942 24.292 328.015625 4.007 337.005005 2.73 362.987122 3.57 380.939514 1.515 380.996094 100.0 463.085449 63.740002 END IONS BEGIN IONS TITLE=CCMSLIB00010146114 PEPMASS=463.085 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=MCE-DRUG NAME=Rimonabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010146114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146114 SCANS=16390 42.033924 3.198 55.054276 12.859 56.049538 11.375 82.065125 2.498 84.080765 61.515999 99.09169 9.658 125.015579 3.799 128.049393 5.179 137.015274 24.725 140.049576 2.657 159.971786 7.921 163.018112 3.403 164.026276 100.0 170.976547 4.181 171.972 2.576 172.966965 8.035 173.530716 2.32 173.987061 3.664 189.021347 3.274 191.013351 4.599 197.987198 2.484 213.983002 1.828 222.982819 4.701 230.084091 3.656 238.04216 3.59 264.045624 2.487 265.052917 32.132 273.010864 3.137 281.964172 13.95 293.048737 4.239 299.014038 24.305 300.021912 29.326 328.015625 4.837 362.986755 2.941 380.939514 1.829 380.995789 64.183998 END IONS BEGIN IONS TITLE=CCMSLIB00010146115 PEPMASS=463.085 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=MCE-DRUG NAME=Rimonabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010146115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146115 SCANS=16391 84.080406 45.824001 99.091263 4.416 173.525833 4.517 380.996307 25.82 463.085449 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146116 PEPMASS=463.085 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=MCE-DRUG NAME=Rimonabant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010146116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146116 SCANS=16392 42.033691 1.908 42.331615 1.59 42.333771 2.018 55.053993 6.813 56.04921 8.074 82.064758 2.61 84.080383 80.797997 84.086441 2.385 84.089249 1.835 99.09127 12.671 164.025787 9.441 173.525894 2.658 265.052887 2.515 299.014069 2.347 300.022186 4.192 337.005005 2.73 362.987366 3.57 380.996216 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146117 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146117 SCANS=16393 41.03862 8.26 42.033848 1.377 43.017857 1.412 43.054249 0.522 44.013107 0.144 44.049507 0.212 45.033474 0.433 46.028782 0.628 46.995026 0.142 50.015121 0.67 51.02293 23.552999 53.013493 0.09 53.038555 1.389 54.03381 0.208 55.017818 7.566 55.054192 31.657 55.056995 0.85 55.060291 0.27 56.01305 0.562 56.04945 1.688 57.033413 0.524 57.057301 0.084 57.069824 0.504 58.028767 0.155 58.032333 0.23 58.034725 0.139 58.065086 0.806 59.036587 0.091 60.007996 0.857 60.044331 1.328 60.986481 0.078 61.010586 0.973 61.028423 1.304 62.018383 0.299 63.022896 0.383 63.942265 0.209 63.997723 0.678 65.038536 3.48 66.046356 0.154 67.041618 0.108 67.054131 5.52 68.049461 0.289 69.033417 1.581 69.057236 0.123 69.069794 11.564 69.072067 0.148 69.076401 0.193 70.028656 0.339 70.065079 0.901 71.049019 0.409 72.080772 0.206 73.028275 0.074 73.052223 0.085 75.022888 0.077 77.038498 15.333 77.040726 0.187 78.046349 0.15 78.996994 0.072 79.021111 1.326 79.054146 3.156 80.049332 0.286 80.944977 1.09 81.069809 1.746 81.952858 0.163 82.065056 0.227 83.049088 0.469 83.072884 0.109 83.079735 0.118 83.082596 0.15 83.085487 16.764 83.087852 0.109 84.044365 0.981 84.080742 1.16 85.028427 0.161 85.064842 0.268 85.101196 2.601 86.06002 0.174 87.044273 0.099 87.080406 0.422 88.039268 0.249 89.03849 0.307 91.054153 7.97 92.049294 12.709 92.055481 0.207 92.059853 0.207 93.057205 0.732 93.069809 7.793 94.061981 0.17 94.065048 45.306 94.067924 0.718 94.071259 0.476 94.075577 0.412 94.078659 0.27 95.049026 17.496 95.052094 0.161 95.055595 0.198 95.085503 4.684 96.080742 0.154 97.064735 1.14 98.059975 0.525 98.096413 2.171 98.955528 0.374 101.047066 0.092 102.046272 0.088 102.054817 0.487 102.09127 2.49 103.054123 1.496 104.049347 7.362 105.044601 1.826 105.069717 0.188 106.065025 0.665 108.080795 1.539 109.064804 0.927 109.088615 0.081 110.06012 0.219 110.096497 0.396 111.080429 9.156 111.082413 0.146 113.059715 0.075 113.096191 0.076 115.054146 0.09 116.966019 1.395 117.057182 0.361 118.064995 0.485 119.049179 0.09 119.072853 0.073 120.041809 0.092 120.044334 10.404 120.080673 0.364 121.062286 0.074 121.064766 4.627 126.091339 2.611 126.932724 0.073 128.06192 0.092 129.091141 0.08 130.065048 0.731 132.080734 2.206 136.075775 0.563 137.059433 0.191 138.054642 0.295 139.054169 0.142 139.069092 0.128 139.072174 0.08 139.075363 15.106 139.077972 0.226 139.088181 0.151 142.950302 1.739 143.072891 0.169 144.080658 0.193 144.088837 0.138 144.101974 7.774 146.060059 0.234 146.09639 0.101 146.958969 0.113 148.075699 0.398 149.715347 0.322 152.062027 0.093 154.086273 5.146 155.094193 0.363 156.080673 0.228 157.085983 9.097 158.060074 0.076 158.096375 0.26 162.091415 0.373 162.127625 0.46 166.065186 0.104 167.073044 0.271 170.096497 0.073 172.06163 0.308 172.088333 0.078 172.096939 45.071999 172.112198 0.279 172.131546 0.358 173.523804 0.172 173.525635 0.099 173.527649 0.154 176.969696 0.489 176.973938 0.102 180.080704 0.082 186.127884 2.156 186.940231 0.613 186.953827 0.106 186.957169 0.162 188.143631 0.1 190.107544 3.631 190.122818 0.279 196.112244 0.114 200.951782 0.105 204.138474 10.742 204.964752 1.755 214.122864 3.589 223.943954 0.269 232.078537 0.43 232.091171 0.286 232.100494 0.09 232.111496 0.131 232.115677 0.287 232.119644 0.631 232.122742 0.596 232.133423 100.0 232.144379 0.303 232.147156 0.626 232.151031 0.161 232.159042 0.09 232.177032 0.46 232.187927 0.492 232.203033 0.18 247.144699 0.296 250.142441 0.172 264.967316 0.213 265.154785 6.978 END IONS BEGIN IONS TITLE=CCMSLIB00010146118 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146118 SCANS=16394 41.038509 2.872 42.033733 0.659 43.017796 2.178 43.054188 0.767 44.049465 0.24 45.03339 0.668 51.022858 0.605 53.038456 2.043 55.017746 9.708 55.054115 48.056 55.057159 1.311 55.060291 0.417 56.01289 0.28 56.049381 1.189 57.033279 0.721 57.069687 0.777 58.031803 0.228 58.034725 0.214 58.064995 0.77 60.044205 0.66 61.010509 1.218 61.02837 0.632 62.018311 0.462 65.038399 0.709 67.054039 8.516 69.033302 1.422 69.06971 14.352 69.076401 0.297 70.028564 0.32 70.065033 0.73 71.048904 0.631 77.038361 2.876 79.020981 1.329 79.054039 4.625 80.049202 0.302 80.944855 0.279 81.069748 2.383 82.06501 0.302 83.049026 0.426 83.079735 0.182 83.085419 12.218 84.044296 0.553 84.080666 0.795 85.064888 0.218 85.101234 0.425 87.044273 0.153 87.080383 0.65 91.054016 6.388 92.049255 19.607 92.055481 0.319 92.059853 0.319 93.057045 0.496 93.06971 11.714 94.06501 45.694 94.071373 0.735 94.075577 0.635 94.078659 0.417 95.048897 18.815001 95.055595 0.305 95.085381 2.199 97.064621 1.549 98.059708 0.247 98.096352 2.133 102.054634 0.35 102.091164 1.663 103.054054 2.309 104.049309 5.321 105.04451 2.818 106.06501 1.026 108.08078 2.222 109.064781 1.43 110.060112 0.307 110.096512 0.61 111.080406 6.118 116.965973 2.153 117.057159 0.557 118.064865 0.73 120.044281 15.954 120.080475 0.417 121.064705 2.976 126.091316 2.561 130.065048 1.127 132.080643 1.638 136.075775 0.868 137.059433 0.295 138.054642 0.455 139.075363 19.944 139.088181 0.234 142.950241 0.68 144.080688 0.297 144.088837 0.212 144.101974 5.892 148.075684 0.311 149.715897 0.44 154.086288 7.938 155.094193 0.497 157.085999 14.035 162.127304 0.321 172.06163 0.475 172.096939 69.536003 172.131546 0.553 173.523621 0.265 173.527649 0.237 176.970062 0.355 186.127762 0.475 186.940247 0.946 186.956482 0.25 190.107544 5.601 200.951782 0.162 204.138565 3.88 204.964859 2.707 214.123062 1.212 223.943954 0.414 232.078537 0.664 232.091171 0.441 232.133499 100.0 232.177032 0.709 232.187927 0.759 232.203033 0.277 247.144699 0.457 250.142441 0.266 264.967316 0.329 265.154785 10.765 END IONS BEGIN IONS TITLE=CCMSLIB00010146119 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146119 SCANS=16395 41.038509 5.977 42.033733 1.372 43.017776 4.533 43.054188 1.596 44.049465 0.5 45.03339 1.39 51.022858 1.26 53.038456 4.251 55.017712 20.201 55.054073 100.0 55.057159 2.728 55.060291 0.867 56.01289 0.583 56.049339 2.473 57.033279 1.5 57.069687 1.618 58.064911 1.603 60.044205 1.374 61.010464 2.535 61.028236 1.078 62.018295 0.617 65.038399 1.476 67.054016 17.721001 69.033234 2.96 69.069633 29.865 69.076401 0.618 70.028564 0.666 70.064896 1.518 71.048904 1.313 77.038361 5.986 79.020981 2.765 79.053986 9.625 80.049202 0.629 80.944855 0.58 81.069626 4.958 82.064804 0.629 83.048897 0.885 83.085281 25.424 84.044235 1.151 84.080574 1.653 87.080246 0.765 91.053993 13.294 92.049248 40.799999 92.055481 0.663 92.059853 0.663 93.057045 1.033 93.069649 24.375999 94.06488 95.085999 94.071373 1.529 94.075577 1.322 94.078659 0.868 95.048897 39.153 95.055595 0.635 95.085243 4.576 97.064545 3.223 98.09613 1.722 102.054634 0.729 102.091141 3.46 103.054054 4.804 104.049294 11.074 105.04451 5.864 106.06501 2.136 111.080254 7.265 116.965973 4.48 117.057159 1.159 118.064865 1.518 120.044243 33.200001 120.080475 0.868 121.064575 6.193 126.091156 2.112 130.065048 2.345 132.080643 3.408 138.054642 0.948 139.075195 3.015 142.949905 0.651 144.080688 0.619 148.075684 0.648 162.127304 0.667 173.524292 0.552 176.97049 0.615 186.127014 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010146120 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146120 SCANS=16396 43.017914 0.222 55.017876 0.583 55.054237 4.809 58.03484 0.214 61.0284 0.28 62.018295 0.273 67.054153 0.341 69.033531 0.214 69.069824 2.736 70.065186 0.35 79.0541 0.321 81.069817 0.971 83.085449 7.723 84.080818 0.23 87.080421 0.57 91.054123 0.491 93.069748 1.804 94.065056 24.618 95.085388 0.527 98.096336 1.694 108.080742 1.456 109.064766 1.213 110.060371 0.263 110.096535 0.37 111.080406 2.692 120.04438 1.047 121.064911 0.509 126.09124 1.857 136.075806 0.65 137.059433 0.295 139.075287 13.743 139.088181 0.234 142.950409 0.261 144.101898 3.301 154.086182 5.47 155.094254 0.342 157.085907 7.864 172.06163 0.475 172.096848 69.536003 172.131546 0.553 173.5224 0.261 186.940155 0.946 186.956482 0.25 190.107437 5.601 204.138397 1.584 204.964737 2.707 214.122665 0.669 223.943954 0.414 232.0784 0.664 232.133392 100.0 232.176849 0.709 232.187668 0.759 232.203125 0.277 247.144714 0.457 250.142441 0.266 264.967316 0.329 265.154755 10.765 END IONS BEGIN IONS TITLE=CCMSLIB00010146121 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146121 SCANS=16397 43.017826 0.483 55.017967 1.404 55.054287 11.031 56.04969 0.183 58.031803 0.272 58.034607 0.244 58.065304 0.249 61.010597 0.671 61.028461 0.752 62.018333 0.55 67.054283 0.827 69.033463 0.344 69.069893 5.28 70.065178 0.393 79.054245 1.215 81.069885 2.01 82.065422 0.184 83.049278 0.255 83.079735 0.216 83.085541 13.861 84.044418 0.336 84.080757 0.477 85.064888 0.259 85.101234 0.505 87.044273 0.183 87.080437 0.774 91.054153 0.758 92.049454 0.481 93.069901 4.242 94.065163 35.365002 95.049164 0.429 95.085541 2.267 97.064819 0.7 98.059708 0.294 98.096451 2.539 102.0914 0.178 104.049896 0.187 108.080811 2.645 109.064796 1.702 110.059883 0.365 110.096497 0.726 111.08049 7.282 120.044479 2.649 121.064873 2.026 126.091431 3.049 132.080704 0.184 136.075745 1.033 139.075439 23.739 142.950348 0.81 144.088837 0.253 144.10202 7.013 149.715897 0.523 154.086349 9.449 155.094162 0.592 157.08606 16.705 172.097061 54.376999 172.131546 0.301 173.524185 0.295 173.527649 0.282 176.969696 0.423 186.12822 0.566 186.940353 0.825 190.107727 4.158 200.951782 0.193 204.138641 4.618 204.964996 2.964 214.123276 1.443 232.078674 0.718 232.091171 0.524 232.133636 100.0 232.177338 0.489 232.188263 0.695 232.202896 0.193 247.144684 0.277 265.15506 2.594 END IONS BEGIN IONS TITLE=CCMSLIB00010146122 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146122 SCANS=16398 41.038509 5.977 42.033733 1.372 43.017776 4.533 43.054188 1.596 44.049465 0.5 45.03339 1.39 51.022858 1.26 53.038456 4.251 55.017708 20.201 55.054073 100.0 55.057159 2.728 55.058777 2.083 55.060291 0.867 56.01289 0.583 56.049339 2.473 57.033279 1.5 57.069687 1.618 58.064911 1.603 60.044205 1.374 61.010471 2.535 61.028236 1.078 62.018291 0.573 65.038399 1.476 67.054016 17.721001 69.033234 2.96 69.069641 29.865 69.076401 0.618 70.028564 0.666 70.064896 1.518 71.048904 1.313 77.038361 5.986 79.020996 2.078 79.053986 9.625 80.049202 0.629 80.944855 0.58 81.069626 4.958 82.064804 0.629 83.048897 0.885 83.085274 25.424 84.044235 1.151 84.080574 1.653 87.080246 0.765 91.053993 13.294 92.049248 40.799999 92.055481 0.663 92.059853 0.663 93.057045 1.033 93.069649 24.375999 94.06488 95.085999 94.071373 1.529 94.075577 1.322 94.078659 0.868 95.048897 39.153 95.055595 0.635 95.085243 4.576 97.064545 3.223 98.09613 1.722 102.054634 0.729 102.091141 3.46 103.054054 4.804 104.049294 11.074 105.04451 5.864 106.06501 2.136 111.080254 7.265 116.965981 4.48 117.057159 1.159 118.064865 1.518 120.044243 33.200001 120.080475 0.868 121.064575 6.193 126.091156 2.112 130.065048 2.345 132.080643 3.408 138.054642 0.948 139.075195 3.015 142.94986 0.524 144.080688 0.619 148.075684 0.648 162.127304 0.667 173.524612 0.552 176.97049 0.615 186.127014 0.604 END IONS BEGIN IONS TITLE=CCMSLIB00010146123 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146123 SCANS=16399 43.017914 0.222 55.017876 0.583 55.054237 4.809 58.03484 0.214 61.0284 0.28 67.054153 0.341 69.033531 0.214 69.069824 2.736 70.065186 0.35 79.0541 0.321 81.069817 0.971 83.085449 7.723 84.080818 0.23 87.080421 0.57 91.054123 0.491 93.069748 1.804 94.065063 24.618 95.085388 0.527 98.096336 1.694 108.080742 1.456 109.064766 1.213 110.060371 0.263 110.096535 0.37 111.080406 2.692 120.04438 1.047 121.064911 0.509 126.09124 1.857 136.075806 0.65 137.059433 0.295 139.075287 13.743 139.088181 0.234 142.9505 0.24 144.101898 3.301 154.086182 5.47 155.094254 0.342 157.085907 7.864 172.06163 0.475 172.096848 69.536003 172.131546 0.553 173.5224 0.261 186.940109 0.714 186.956482 0.25 190.107437 5.601 204.138397 1.584 204.964706 2.707 214.122665 0.669 232.0784 0.664 232.133377 100.0 232.176849 0.709 232.187668 0.759 232.203125 0.277 247.144714 0.457 250.142441 0.266 264.967316 0.329 265.154724 10.765 END IONS BEGIN IONS TITLE=CCMSLIB00010146124 PEPMASS=265.155 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=MCE-DRUG NAME=Vorinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146124 SCANS=16400 43.017826 0.483 55.017967 1.404 55.054291 11.031 56.04969 0.183 58.031803 0.272 58.034607 0.244 58.065304 0.249 61.010609 0.671 61.028461 0.752 62.018524 0.187 67.054283 0.827 69.033463 0.344 69.069893 5.28 70.065178 0.393 79.054245 1.215 81.069885 2.01 82.065422 0.184 83.049278 0.255 83.079735 0.216 83.085541 13.861 84.044418 0.336 84.080757 0.477 85.064888 0.259 85.101234 0.505 87.044273 0.183 87.080437 0.774 91.054153 0.758 92.049454 0.481 93.069901 4.242 94.06517 35.365002 95.049164 0.429 95.085541 2.267 97.064819 0.7 98.059708 0.294 98.096451 2.539 102.0914 0.178 104.049896 0.187 108.080811 2.645 109.064796 1.702 110.059883 0.365 110.096497 0.726 111.080505 7.282 120.044479 2.649 121.064873 2.026 126.091431 3.049 132.080704 0.184 136.075745 1.033 139.075439 23.739 142.950394 0.41 144.088837 0.253 144.10202 7.013 149.715897 0.523 154.086349 9.449 155.094162 0.592 157.08606 16.705 172.097061 54.376999 172.131546 0.301 173.527649 0.282 176.969696 0.423 186.12822 0.566 186.940475 0.372 190.107727 4.158 200.951782 0.193 204.138641 4.618 204.965027 2.964 214.123276 1.443 232.078674 0.718 232.091171 0.524 232.133636 100.0 232.177338 0.489 232.188263 0.695 232.202896 0.193 247.144684 0.277 265.15506 2.594 END IONS BEGIN IONS TITLE=CCMSLIB00010146125 PEPMASS=285.076 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=MCE-DRUG NAME=biochanin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146125 SCANS=16401 41.0387 0.452 42.010117 0.903 50.015167 9.265 51.022976 0.438 53.002232 0.343 55.01791 0.776 58.065166 2.667 65.038574 0.41 67.017868 2.915 67.054268 0.393 68.025673 3.113 68.997108 7.529 69.033493 1.202 70.065155 1.339 71.072884 0.653 76.030762 0.595 78.01004 3.255 79.054161 1.867 83.012772 0.4 86.059975 1.111 87.022964 0.451 89.038589 2.978 90.046425 4.038 91.05423 0.841 95.012856 0.378 95.049156 0.911 96.020607 9.706 97.02845 0.416 98.015114 0.504 102.046432 3.481 103.054314 1.489 105.033531 0.543 105.069984 1.513 107.049446 1.051 111.007706 1.263 115.054276 5.327 117.069962 0.445 118.041367 8.534 121.028442 1.817 121.064751 1.766 122.015083 0.462 122.021255 4.779 123.04406 7.491 124.015572 24.209 124.017914 0.426 126.031128 0.41 126.046516 0.816 128.062088 1.852 129.03363 0.613 129.069901 1.459 130.041458 1.351 130.077744 0.31 131.049225 0.996 133.064941 4.052 134.021317 1.462 138.578491 5.066 139.054291 1.601 140.062149 0.777 141.069962 2.318 143.049255 0.78 144.056992 0.804 145.064865 1.309 146.072647 0.487 149.023483 8.272 149.71315 0.767 149.715866 1.641 149.718704 0.845 149.721054 0.318 150.046539 1.477 151.03923 0.378 151.054413 0.574 152.010513 26.476999 152.062195 6.367 153.018341 9.72 153.069977 1.485 155.049225 0.598 155.060425 0.599 157.028519 0.36 157.064911 2.067 158.036377 8.051 158.07283 0.467 159.044189 0.689 159.080658 0.336 161.059738 0.801 161.096237 0.704 162.046707 0.338 163.054306 0.417 168.057175 1.942 169.065018 3.708 170.021194 19.5 171.044281 2.519 173.05925 0.729 173.522797 0.755 173.524323 0.86 173.529526 0.671 176.062286 0.508 177.057541 0.406 178.065384 0.77 179.033997 2.541 180.081055 1.195 181.065033 0.348 182.112701 14.926 183.044296 0.66 183.080643 0.756 184.051758 0.346 185.059952 8.08 186.067856 2.626 190.011185 11.437 195.044067 0.347 196.052155 0.868 197.059906 5.036 198.067596 0.68 199.039139 1.253 201.054886 1.115 201.091156 0.513 207.091782 1.852 208.09993 3.501 211.075516 0.486 212.047287 0.414 213.048889 0.323 213.054932 18.653999 214.06282 2.418 216.042145 1.186 222.116119 0.917 224.04718 0.34 225.054962 1.759 227.034241 0.32 229.086273 34.119999 233.08046 0.738 233.108109 0.65 235.12326 0.375 241.049911 6.584 242.057724 25.809999 252.042526 1.42 253.049789 7.657 269.044922 15.548 270.052734 20.511999 271.621887 0.758 275.141693 1.074 276.150024 0.898 285.076019 100.0 285.150513 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010146126 PEPMASS=285.076 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=MCE-DRUG NAME=biochanin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146126 SCANS=16402 58.065166 2.667 67.01783 1.224 68.997047 2.315 70.065155 1.339 71.072884 0.653 79.054161 1.867 86.059975 1.111 90.046417 2.907 95.049164 0.911 96.020424 0.755 103.054337 1.489 105.069984 1.513 107.049538 1.051 111.007675 1.019 115.054382 0.771 118.041374 8.534 121.028442 1.817 121.064636 0.654 122.021255 4.779 123.044075 7.491 124.015594 8.737 130.04187 0.672 131.049255 0.996 133.064941 4.052 134.021317 1.462 138.578491 5.066 141.070068 1.138 144.057037 0.804 145.064941 1.309 149.023483 8.272 149.715912 1.641 152.010529 10.775 153.018295 7.681 158.036407 8.051 159.044189 0.689 168.057236 1.942 169.06514 1.437 170.02121 12.195 173.05925 0.729 173.523041 0.722 173.52536 0.86 173.529526 0.671 179.033997 2.541 182.112701 14.926 183.044189 0.66 185.060196 1.904 186.068085 2.095 190.011185 11.437 196.052155 0.868 197.060059 4.877 201.054886 1.115 207.091782 1.852 208.09993 3.501 213.055054 18.653999 214.062988 2.418 216.042145 1.186 222.116119 0.917 225.055038 1.759 229.086411 11.925 233.08046 0.738 233.108429 0.65 241.050079 5.492 242.057861 11.622 252.042526 1.42 253.049789 7.657 269.045074 6.542 270.052826 13.272 271.621887 0.758 275.141144 0.696 276.150024 0.898 285.076019 100.0 285.150513 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010146127 PEPMASS=285.076 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=MCE-DRUG NAME=biochanin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146127 SCANS=16403 58.065163 12.259 67.01783 6.561 68.997047 12.407 70.065102 7.177 71.072884 3.503 79.054161 10.008 86.059998 3.559 90.046417 15.582 95.049164 4.885 96.020424 4.047 103.054337 7.981 105.070007 8.109 107.04969 4.312 111.007675 5.464 115.054382 4.131 118.041359 45.747002 121.028496 9.741 121.064636 3.506 122.021263 25.618 123.044022 26.673 124.015587 46.837002 130.04187 3.602 131.049255 5.342 133.064926 21.722 134.021317 7.84 138.578583 5.39 141.070068 6.1 144.057037 4.309 145.064941 7.02 149.023575 27.056999 152.010559 38.792999 153.018311 41.174999 158.036423 43.157001 159.044189 3.691 168.057236 10.411 169.06514 7.705 170.021225 42.174999 173.52536 4.613 179.033737 5.516 183.044189 3.537 185.060196 10.204 186.068054 11.233 190.011307 30.011999 196.052155 4.652 197.060089 26.142 207.091858 9.929 208.099976 18.767 213.055069 100.0 214.063034 12.962 216.042145 6.36 222.116058 4.462 225.055267 9.427 229.086548 21.191999 233.108429 3.486 241.05011 29.438 242.057938 54.289001 252.042816 4.562 253.049805 21.865 269.045074 35.070999 270.053009 19.972 275.141144 3.73 285.075867 8.597 END IONS BEGIN IONS TITLE=CCMSLIB00010146128 PEPMASS=285.076 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=MCE-DRUG NAME=biochanin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146128 SCANS=16404 58.065159 2.118 86.060013 0.948 138.578384 0.768 149.715912 1.641 173.529526 0.671 182.112701 14.926 190.011108 11.437 233.08046 0.738 270.053711 0.688 271.621887 0.758 276.1492 0.898 285.075958 100.0 285.150513 0.844 END IONS BEGIN IONS TITLE=CCMSLIB00010146129 PEPMASS=285.076 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=MCE-DRUG NAME=biochanin A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146129 SCANS=16405 58.065174 10.138 70.065231 3.283 86.059929 4.224 105.069962 4.627 107.049416 3.994 118.041397 15.339 121.028328 2.878 122.02124 10.196 123.044106 28.471001 124.01564 9.238 133.064972 9.368 138.578491 19.253 149.023422 31.438 152.010513 40.950001 153.01828 22.971001 158.036346 8.611 170.021194 46.348 173.05925 2.769 173.523041 2.746 179.034103 9.656 186.068146 2.741 190.011185 35.679001 197.059967 7.8 201.054886 4.237 207.091675 4.482 208.099869 10.32 213.054993 17.552999 214.062912 4.406 222.11618 3.485 225.054581 3.274 229.086365 45.320999 241.049911 4.93 242.0578 44.169998 252.042358 5.396 253.049774 29.101999 269.045044 22.833 270.052734 50.442001 276.151062 2.673 285.076202 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146130 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2879552 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1 INCHIAUX=LRULVYSBRWUVGR-FCHUYYIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146130 SCANS=16406 44.049301 0.221 50.015205 0.111 51.022999 3.988 53.038643 2.067 55.017902 2.385 58.031551 0.114 58.034168 0.236 63.022976 0.488 65.038605 1.749 67.054016 0.169 68.049164 0.218 69.069611 0.318 77.038605 5.369 77.040627 0.083 78.046432 0.209 79.017876 0.13 79.054245 4.352 81.033524 0.496 82.06485 0.148 89.038612 1.297 90.046448 0.722 91.054161 1.712 94.064987 0.196 95.049171 14.628 95.051918 0.192 95.072823 0.309 96.080536 1.001 98.096199 5.84 105.044769 2.169 107.044838 0.14 107.049149 31.618 107.052917 0.381 107.05677 0.215 107.062019 0.185 107.066017 0.139 110.096268 0.287 115.054085 3.26 116.061821 0.118 117.069733 8.188 118.065163 0.107 135.034393 0.052 135.038132 0.155 135.041107 0.053 135.043961 61.035 135.046539 0.082 135.049698 0.225 135.054276 1.046 135.062241 0.599 135.067947 0.574 135.07489 0.227 149.711731 0.07 149.715271 0.224 149.718765 0.109 173.523605 0.157 173.526382 0.078 187.136337 0.08 214.159256 0.875 230.117935 2.498 232.063141 0.183 232.078873 0.527 232.090088 0.364 232.10434 0.051 232.112167 0.113 232.115768 0.264 232.11972 0.628 232.122665 0.435 232.133591 100.0 232.144562 0.505 232.147095 0.772 232.151047 0.187 232.155075 0.103 232.159027 0.119 232.169998 0.05 232.177277 0.477 232.188232 0.575 232.203323 0.174 365.222992 3.703 END IONS BEGIN IONS TITLE=CCMSLIB00010146131 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2879552 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1 INCHIAUX=LRULVYSBRWUVGR-FCHUYYIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146131 SCANS=16407 44.049301 0.285 58.031551 0.146 58.034954 0.231 67.054016 0.218 68.049164 0.282 69.069611 0.41 79.05394 0.269 82.06485 0.19 91.053917 1.95 94.064919 0.253 95.048897 0.194 95.072731 0.399 96.08049 1.291 98.09613 7.528 107.048882 16.355 107.05677 0.277 107.062019 0.239 107.066017 0.179 110.096169 0.37 115.053978 4.201 116.061684 0.152 117.069633 10.554 135.043808 78.669998 135.054276 1.348 135.062241 0.772 135.067947 0.74 135.07489 0.293 214.159256 0.961 230.117981 2.594 232.063141 0.236 232.078873 0.68 232.090088 0.469 232.133698 100.0 232.177277 0.614 232.188232 0.741 232.203323 0.224 365.222992 4.772 END IONS BEGIN IONS TITLE=CCMSLIB00010146132 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2879552 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1 INCHIAUX=LRULVYSBRWUVGR-FCHUYYIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146132 SCANS=16408 44.049301 0.363 67.054016 0.277 68.049164 0.358 69.069611 0.522 79.05394 0.341 82.06485 0.242 91.053917 2.479 94.064919 0.322 95.048897 0.246 95.072731 0.507 96.08049 1.641 98.09613 9.569 107.048882 20.789 107.05677 0.352 107.062019 0.304 107.066017 0.228 110.096039 0.268 115.053978 5.341 116.061684 0.193 117.069611 13.415 135.043793 100.0 135.054276 1.714 135.062241 0.981 135.067947 0.94 135.07489 0.372 232.133698 23.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010146133 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2879552 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1 INCHIAUX=LRULVYSBRWUVGR-FCHUYYIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146133 SCANS=16409 58.03479 0.231 95.072739 0.246 96.080482 0.505 98.096138 0.687 110.096245 0.37 117.069626 4.144 135.043991 4.104 214.159225 0.961 230.11795 2.594 232.063141 0.236 232.078873 0.68 232.090027 0.469 232.133652 100.0 232.177216 0.614 232.188171 0.741 232.203308 0.224 365.223419 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010146134 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK2879552 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1 INCHIAUX=LRULVYSBRWUVGR-FCHUYYIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146134 SCANS=16410 58.031551 0.171 58.035152 0.225 117.069923 1.105 135.04512 0.419 214.159286 0.987 230.118027 2.776 232.078888 0.716 232.090149 0.438 232.133743 100.0 232.177338 0.564 232.188324 0.713 232.203339 0.239 365.22287 5.578 END IONS BEGIN IONS TITLE=CCMSLIB00010146135 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146135 SCANS=16411 56.049358 7.331 66.033806 0.966 83.060196 2.219 91.054199 0.577 104.049484 0.481 106.064896 1.258 108.055656 0.541 117.057289 0.597 118.065125 0.54 119.060349 0.629 130.065002 0.539 131.060318 0.648 133.075699 1.418 143.060455 0.507 145.075821 1.691 146.083588 1.48 147.09166 0.512 149.704697 0.709 149.71077 0.99 149.713593 2.014 149.715912 3.414 149.718735 1.398 149.720612 0.555 149.722107 0.944 149.726547 0.493 149.730164 0.749 155.060364 0.702 156.05571 0.49 156.068329 0.594 157.075729 1.363 158.071182 0.634 159.091354 2.658 161.094833 2.171 163.086502 1.138 168.08107 0.765 169.063461 0.691 169.076004 1.07 170.071304 1.52 171.079086 1.115 172.086716 1.246 173.520462 1.535 173.522064 1.379 173.52475 1.777 173.528427 1.633 174.102295 3.14 181.063492 0.537 181.076096 0.62 182.071152 1.728 183.078827 1.878 183.091965 0.757 184.086777 7.19 185.094681 1.998 186.102386 2.458 194.071503 0.601 195.078888 0.933 196.086777 2.334 197.08226 1.151 197.094818 1.166 198.102478 3.072 199.097946 0.598 204.080841 0.989 206.096771 0.523 208.074722 0.517 208.087341 0.727 209.082428 1.054 210.090103 0.5 210.102402 2.807 211.097977 1.749 211.110626 2.489 218.071274 0.481 219.054047 0.499 219.091858 1.281 222.090225 0.773 223.097931 1.145 225.113419 1.4 232.08696 0.607 233.094727 0.617 233.106964 1.457 234.102844 1.188 236.093521 0.58 237.101303 1.105 244.087387 0.623 245.082428 0.473 246.102631 0.597 248.118668 0.63 251.116684 0.583 252.124573 1.308 258.089844 0.495 258.102539 0.618 259.0979 0.489 260.106171 0.501 260.118958 0.494 272.105743 0.473 273.113892 1.247 274.121216 0.603 275.129272 1.625 284.093567 0.612 284.105927 0.492 285.101227 0.481 285.11377 0.972 286.108521 1.028 297.113068 0.495 299.129059 2.105 300.124878 2.341 301.132721 3.638 302.14035 3.957 310.108856 0.487 311.104431 1.146 312.112213 0.535 312.124359 2.036 313.13266 0.889 313.138245 2.571 313.145142 2.023 314.140503 0.802 314.148987 2.13 314.153107 0.999 315.150085 1.468 316.155579 3.011 325.119843 1.297 326.127594 1.585 326.139984 2.877 327.135437 9.79 328.155762 9.606 329.176422 1.298 340.156036 1.703 341.150909 10.101 342.15863 9.885 357.182129 100.0 438.171082 55.723999 END IONS BEGIN IONS TITLE=CCMSLIB00010146136 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146136 SCANS=16412 56.04921 7.331 83.059998 2.219 106.06469 1.258 133.075531 1.418 145.075638 1.317 146.08342 1.48 149.7117 0.99 157.075363 0.961 159.091095 2.658 161.094833 2.171 169.075806 1.07 172.086502 1.246 173.519501 1.535 173.526062 1.202 173.528427 1.633 174.102158 3.14 182.070633 1.692 183.078415 1.475 184.086639 7.19 185.094635 1.998 186.10228 2.458 195.078644 0.933 196.086594 1.703 198.102371 3.072 210.102173 2.807 211.110611 2.489 225.113174 1.4 233.106369 1.457 252.124771 1.308 275.129303 1.625 286.108215 1.005 299.128815 2.105 300.125061 2.341 301.132782 3.638 302.140381 3.957 312.123871 2.036 313.138245 2.571 314.148987 2.13 315.150085 1.468 316.155518 3.011 326.139679 2.877 327.135315 9.45 328.15567 8.736 329.176453 0.985 340.157043 1.352 341.150848 10.101 342.158661 9.885 357.182159 100.0 438.171082 55.723999 END IONS BEGIN IONS TITLE=CCMSLIB00010146137 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146137 SCANS=16413 56.049206 35.025002 83.059998 10.602 106.06469 6.009 133.075531 6.776 145.075638 6.292 146.08342 7.072 157.075363 4.59 159.091095 12.699 161.094528 10.37 169.075806 5.11 172.086502 5.953 173.528214 7.803 174.102081 15.003 182.070633 8.085 183.078415 7.048 184.086594 34.349998 185.094635 9.546 186.10228 11.742 195.078644 4.459 196.086594 8.137 198.102371 14.678 210.101959 13.41 211.110687 11.891 225.113174 6.691 233.106506 6.962 252.124771 6.249 275.129303 7.764 286.108215 4.8 299.128815 10.055 300.125061 11.182 301.133209 17.381001 302.140472 18.903999 312.123871 9.727 313.138245 12.283 314.148987 10.177 315.150085 7.012 316.155457 11.843 326.139435 13.745 327.135315 45.145 328.155609 26.129 329.176453 4.704 341.150696 48.256001 342.1586 47.223 357.181976 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146138 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146138 SCANS=16414 149.7117 1.776 173.52034 2.754 173.526062 2.158 357.180695 2.77 438.171082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146139 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146139 SCANS=16415 56.049229 2.089 161.095413 1.163 173.518631 1.462 173.528687 1.344 174.10231 1.683 184.086761 2.138 186.102295 1.16 210.1026 1.4 211.110458 1.396 233.106171 1.046 301.132111 2.314 302.140167 1.701 316.155579 3.011 326.139984 2.539 327.135345 4.221 328.155731 8.736 340.157043 1.352 341.151215 3.764 342.158783 6.203 357.182251 100.0 438.17099 10.806 END IONS BEGIN IONS TITLE=CCMSLIB00010146140 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146140 SCANS=16416 56.049206 35.025002 83.059998 10.602 106.06469 6.009 133.075531 6.776 145.075638 6.292 146.08342 7.072 157.075363 4.59 159.091095 12.699 161.094528 10.37 169.075806 5.11 172.086502 5.953 173.528214 7.803 174.102081 15.003 182.070633 8.085 183.078415 7.048 184.086594 34.349998 185.094635 9.546 186.10228 11.742 195.078644 4.459 196.086594 8.137 198.102371 14.678 210.101959 13.41 211.110687 11.891 225.113174 6.691 233.106506 6.962 252.124771 6.249 275.129303 7.764 286.108215 4.8 299.128815 10.055 300.125061 11.182 301.133209 17.381001 302.140472 18.903999 312.123871 9.727 313.138245 12.283 314.148987 10.177 315.150085 7.012 316.155457 11.843 326.139435 13.745 327.135315 45.145 328.155609 26.129 329.176453 4.704 341.150696 48.256001 342.1586 47.223 357.181976 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146141 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146141 SCANS=16417 173.52034 2.754 357.180695 2.77 438.171082 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146142 PEPMASS=438.171 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=MCE-DRUG NAME=Pazopanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1 INCHI=InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) INCHIAUX=CUIHSIWYWATEQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146142 SCANS=16418 56.049229 2.089 161.095413 1.163 173.518631 1.462 174.10231 1.683 184.086761 2.138 186.102295 1.16 210.1026 1.4 211.110458 1.396 233.106171 1.046 301.132111 2.314 302.140167 1.701 316.155579 3.011 326.139984 2.539 327.135345 4.221 328.155731 8.736 340.157043 1.352 341.151215 3.764 342.158783 6.203 357.182159 100.0 438.17099 10.806 END IONS BEGIN IONS TITLE=CCMSLIB00010146143 PEPMASS=521.149 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=MCE-DRUG NAME=mometasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=WOFMFGQZHJDGCX-ZULDAHANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146143 SCANS=16419 48.983852 9.799 65.038612 2.227 67.054184 4.697 76.97863 17.312 79.054047 7.188 91.054115 31.481001 93.010078 8.466 93.069656 9.512 95.012611 100.0 95.049187 4.205 95.085373 9.802 105.069832 14.733 107.049248 4.186 107.085365 16.674 115.054199 5.382 117.069916 9.6 119.085487 19.393 121.06469 39.625 122.021278 4.33 126.046471 3.163 128.062012 5.345 131.049255 5.481 131.085724 6.002 132.057083 7.424 133.041306 13.191 133.10141 6.313 135.080475 34.021999 139.054306 2.69 143.085587 9.153 145.064804 8.289 145.101486 5.342 147.080505 51.249001 149.708878 2.365 149.711823 3.214 149.714111 15.083 149.716675 20.084 149.719147 4.388 149.721497 3.785 150.04657 6.937 152.062164 19.58 157.101593 6.432 158.072586 6.966 159.080505 21.143999 161.096512 7.541 169.065002 4.98 171.057434 16.556999 171.080643 30.629 173.096359 14.416 173.514191 4.918 173.516769 6.859 173.518784 9.47 173.521484 4.593 173.524109 10.586 173.526306 5.194 173.531647 5.437 179.085648 2.936 185.096542 24.112 187.052429 5.977 187.075836 10.924 190.011246 12.997 191.062622 5.791 193.101242 5.767 197.096481 8.606 205.101395 2.37 208.088577 7.696 209.096466 9.999 215.085953 9.124 218.072922 4.049 219.080994 3.304 220.088409 4.675 221.096741 14.108 222.104874 6.549 223.112305 14.19 224.120346 5.171 229.101517 4.863 230.109436 4.411 232.088882 2.745 233.096542 11.8 234.104858 8.82 235.112228 10.474 236.121185 5.047 237.128342 8.455 245.132904 3.209 247.11232 7.548 248.120041 17.615999 249.128113 5.651 260.119843 5.795 261.127838 4.687 262.135712 5.946 263.143463 58.060001 264.15094 2.525 273.128479 8.034 275.143829 5.103 277.159973 16.948999 278.167786 18.715 278.63092 12.253 279.139099 4.785 279.175262 46.674999 281.15451 5.416 291.175598 7.822 299.122101 5.074 301.160309 14.052 319.170929 10.271 327.152374 6.141 337.136292 17.302999 355.147156 50.903999 373.159119 10.427 391.124023 17.43 503.13974 19.872999 END IONS BEGIN IONS TITLE=CCMSLIB00010146144 PEPMASS=521.149 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=MCE-DRUG NAME=mometasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=WOFMFGQZHJDGCX-ZULDAHANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146144 SCANS=16420 48.983852 9.799 67.054184 4.697 76.97863 17.312 79.054047 7.188 91.054047 31.481001 93.010078 8.466 93.069656 9.512 95.012611 100.0 95.085373 9.802 105.069809 14.733 107.085365 16.674 115.054153 5.382 117.069916 9.6 119.085419 19.393 121.06469 39.625 128.061905 5.345 131.085724 6.002 133.041306 13.191 133.10141 6.313 135.080475 34.021999 143.085587 9.153 145.064804 8.289 145.101486 5.342 147.080505 51.249001 157.101593 6.432 158.072495 6.966 159.080505 21.143999 161.096512 7.541 169.065002 4.98 171.057434 16.556999 171.080643 30.629 173.09639 14.416 173.514191 4.918 173.516769 6.859 173.518784 9.47 173.531647 5.437 185.096542 24.112 187.052429 5.977 187.075836 10.924 190.011368 7.216 191.062622 5.791 193.101242 5.767 197.096481 8.606 208.088608 7.696 209.096451 9.999 220.088409 4.675 221.096909 14.108 222.104874 6.549 223.112396 14.19 224.120346 5.171 233.096741 8.93 234.105301 8.82 235.112274 10.474 236.121185 5.047 237.128708 8.455 247.112564 7.548 248.120224 17.615999 249.128113 5.651 260.119843 5.795 261.127838 4.687 262.135895 5.946 263.143829 49.437 273.128479 8.034 275.143829 5.103 277.159973 16.948999 278.167908 18.715 278.631012 12.253 279.139099 4.785 279.175415 46.674999 281.15451 5.416 291.175598 7.822 299.122101 5.074 301.160309 14.052 319.170929 10.271 327.152374 6.141 337.136292 17.302999 355.147156 50.903999 373.159119 10.427 391.124023 17.43 503.13974 19.872999 END IONS BEGIN IONS TITLE=CCMSLIB00010146145 PEPMASS=521.149 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=MCE-DRUG NAME=mometasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=WOFMFGQZHJDGCX-ZULDAHANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146145 SCANS=16421 48.983852 9.799 67.054184 4.697 76.97863 17.312 79.054047 7.188 91.054047 31.481001 93.010078 8.466 93.069656 9.512 95.012611 100.0 95.085373 9.802 105.069809 14.733 107.085365 16.674 115.054153 5.382 117.069916 9.6 119.085403 19.393 121.064705 39.625 128.061905 5.345 131.085724 6.002 133.10141 6.313 135.080399 34.021999 143.085587 9.153 145.064804 8.289 145.101486 5.342 147.08049 51.249001 157.101593 6.432 158.072495 6.966 159.080505 21.143999 161.096512 7.541 169.065002 4.98 171.080643 30.629 173.096436 14.416 173.516769 6.859 185.096344 17.275999 190.011368 7.216 193.101242 5.767 197.096481 8.606 208.088608 7.696 209.096451 9.999 220.088409 4.675 221.096909 14.108 222.104874 6.549 223.112518 14.19 224.120346 5.171 233.096741 8.93 234.105301 8.82 235.112274 10.474 236.121185 5.047 237.128357 7.3 247.112564 7.548 248.120224 17.615999 249.128113 5.651 260.119843 5.795 261.127838 4.687 262.135895 5.946 263.143829 49.437 273.128479 8.034 277.159332 6.177 278.168488 7.312 END IONS BEGIN IONS TITLE=CCMSLIB00010146146 PEPMASS=521.149 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=MCE-DRUG NAME=mometasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=WOFMFGQZHJDGCX-ZULDAHANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146146 SCANS=16422 95.012657 32.747002 133.041275 19.033001 135.080566 33.314999 147.080505 50.676998 171.057663 14.851 171.080627 19.754 173.096802 16.431 173.514191 9.662 173.531647 10.68 185.096649 30.315001 187.052429 11.742 187.075928 17.149 263.14386 72.116997 277.159882 25.723 278.167725 14.646 278.631165 24.070999 279.139099 9.399 279.175446 80.110001 281.15451 10.639 299.122101 9.967 301.160614 17.832001 319.170746 18.797001 327.152191 11.213 337.136749 19.1 355.147186 100.0 373.159119 20.483999 391.124908 29.945999 503.140503 39.040001 END IONS BEGIN IONS TITLE=CCMSLIB00010146147 PEPMASS=521.149 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=MCE-DRUG NAME=mometasone furoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 INCHIAUX=WOFMFGQZHJDGCX-ZULDAHANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146147 SCANS=16423 95.012596 69.233002 119.085487 10.1 121.064552 11.008 133.041336 26.924999 135.080505 67.821999 147.080536 66.460999 171.057327 33.796001 171.080658 39.286999 173.0961 28.57 173.518784 19.33 185.096603 49.216 187.075775 22.298 191.062622 11.821 223.112106 13.26 237.128998 17.257999 263.143768 92.227997 275.143829 10.415 277.160248 34.595001 278.167755 38.200001 278.630829 22.073999 279.175385 95.271004 291.175598 15.966 301.160126 28.683001 319.171082 20.965 327.152557 12.534 337.136047 35.318001 355.147156 100.0 391.12323 35.577999 503.138672 28.486 END IONS BEGIN IONS TITLE=CCMSLIB00010146158 PEPMASS=333.171 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=MCE-DRUG NAME=KW-2449 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ INCHIAUX=YYLKKYCXAOBSRM-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146158 SCANS=16434 51.022961 0.353 54.521145 0.135 54.773079 0.133 61.771923 0.207 63.022919 1.184 65.038551 3.319 74.015152 0.127 75.022903 0.565 77.038536 0.966 86.015053 0.297 87.022858 1.12 88.018158 0.192 88.030685 0.214 89.038521 5.679 90.046349 6.057 91.054153 3.548 92.049423 1.596 95.049072 1.056 96.044395 0.137 98.015045 0.205 101.038544 0.299 102.046356 0.249 105.044693 0.181 110.015091 0.444 111.022865 0.736 112.018143 0.159 113.038536 0.835 114.033783 0.816 115.041588 2.355 115.054161 2.52 116.049416 2.323 117.057259 2.377 119.049042 0.216 122.015091 0.215 128.049469 0.945 129.044662 0.383 129.057312 0.413 133.052155 0.382 134.01506 0.202 134.060013 0.425 135.022858 0.187 137.038528 1.431 138.033768 0.499 138.046387 0.376 139.054169 2.897 140.049454 2.123 140.061996 0.133 141.044708 0.213 141.06987 0.136 142.052597 0.403 146.059891 0.188 149.038605 0.13 149.71553 0.593 149.717331 0.464 150.046387 0.377 152.049484 0.189 152.062042 1.64 153.057251 0.307 161.038528 2.867 162.033905 0.171 162.046371 2.27 163.054184 12.44 164.049454 2.973 164.062042 5.604 165.044846 0.202 165.057312 0.375 165.061783 0.198 165.069885 33.109001 165.074051 0.126 165.078186 0.182 166.06517 1.113 167.060501 1.852 167.073013 3.191 168.057022 0.281 168.068283 0.66 169.064896 0.264 169.075882 0.23 173.520874 0.159 173.523605 0.343 173.525925 0.265 173.528732 0.277 174.046494 1.034 175.041763 0.198 175.054413 0.33 176.06221 0.38 176.91069 0.409 177.057388 0.916 177.070114 0.137 178.065262 0.626 179.06044 0.264 179.073044 0.321 180.068481 0.16 185.071121 0.312 188.049561 0.461 189.057358 0.471 189.069977 10.944 190.065155 11.427 190.07782 5.034 191.060394 0.407 191.073013 13.076 191.085556 1.09 192.068253 3.436 192.080841 6.398 193.064941 0.328 193.076187 1.153 193.088669 0.216 194.060135 0.19 201.057343 0.797 202.065247 1.695 203.060562 0.344 203.073151 0.574 204.068497 0.403 214.052658 0.238 215.060547 0.683 216.068375 2.997 217.071594 0.134 217.076233 15.372 218.067963 0.171 218.071472 0.401 218.07428 0.298 218.079285 0.563 218.08403 61.375 218.096527 0.365 218.103561 0.138 219.074051 0.531 219.079254 0.394 219.081985 0.399 219.085281 0.169 219.091873 71.785004 219.104431 0.409 220.075836 0.609 223.087494 0.262 235.0867 0.207 247.026505 0.493 247.040405 0.269 247.062943 0.15 247.071625 0.623 247.074554 0.525 247.0867 100.0 247.098679 0.394 247.1017 0.699 247.105728 0.234 247.146103 0.477 250.074081 0.294 333.171265 1.772 END IONS BEGIN IONS TITLE=CCMSLIB00010146159 PEPMASS=333.171 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=MCE-DRUG NAME=KW-2449 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ INCHIAUX=YYLKKYCXAOBSRM-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146159 SCANS=16435 91.053963 0.966 165.069946 8.387 173.528732 0.398 176.91069 0.587 189.070145 1.88 190.077957 2.421 191.073135 1.729 192.080948 3.182 193.076523 0.597 202.065414 0.707 217.076569 2.416 218.084259 26.719999 219.073456 0.763 219.092117 48.191002 220.075714 0.414 223.087494 0.376 247.026505 0.708 247.040405 0.386 247.086792 100.0 247.146103 0.684 250.074112 0.421 333.171265 2.543 END IONS BEGIN IONS TITLE=CCMSLIB00010146160 PEPMASS=333.171 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=MCE-DRUG NAME=KW-2449 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ INCHIAUX=YYLKKYCXAOBSRM-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146160 SCANS=16436 91.053963 2.005 165.069946 17.403999 189.070145 3.902 190.077957 5.023 191.073135 3.588 192.080948 6.602 193.076523 1.238 202.065414 1.466 217.076569 5.013 218.084259 55.445 219.073456 1.583 219.092117 100.0 220.075714 0.858 223.087494 0.78 247.087158 33.540001 250.074112 0.875 END IONS BEGIN IONS TITLE=CCMSLIB00010146161 PEPMASS=333.171 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=MCE-DRUG NAME=KW-2449 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ INCHIAUX=YYLKKYCXAOBSRM-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146161 SCANS=16437 173.528732 0.411 176.910599 0.607 219.092072 2.026 247.026611 0.676 247.040405 0.399 247.086807 100.0 247.146072 0.708 333.170471 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010146162 PEPMASS=333.171 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=MCE-DRUG NAME=KW-2449 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ INCHIAUX=YYLKKYCXAOBSRM-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146162 SCANS=16438 176.910797 0.581 247.026398 0.708 247.086716 100.0 247.146149 0.672 333.171387 2.543 END IONS BEGIN IONS TITLE=CCMSLIB00010146163 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146163 SCANS=16439 48.27206 0.068 48.524094 0.235 48.776344 0.179 50.015205 0.143 51.023018 0.601 53.038666 0.221 59.77758 0.092 59.779781 0.107 62.015228 0.057 63.022995 0.976 65.038628 1.898 66.046501 0.044 74.015144 0.41 75.02298 0.279 76.0308 0.343 77.038635 0.119 78.033875 2.445 78.046448 0.146 79.041702 0.737 80.049545 0.094 86.015167 0.169 87.022987 0.72 88.018204 0.081 88.030815 0.075 89.038628 1.631 90.033798 0.043 90.046471 0.529 91.054291 11.247 91.057091 0.129 92.049522 1.222 93.057381 1.047 95.036629 0.055 95.04921 0.266 96.044456 3.792 98.01516 0.618 99.022987 0.33 100.030823 0.147 102.046478 0.241 103.054253 0.128 104.049522 0.057 110.015213 0.142 110.060127 2.12 111.023033 0.283 112.018311 0.057 113.038651 1.025 114.03389 0.111 114.046532 0.127 115.04171 0.049 115.054329 5.258 115.05645 0.123 116.049583 1.792 116.062141 0.308 117.057388 10.071 117.059563 0.196 117.062332 0.095 117.069962 0.088 118.06028 0.077 118.065201 12.276 118.067345 0.148 118.070129 0.096 119.060448 0.067 122.015198 0.298 123.023003 0.194 124.030853 0.111 125.038666 0.129 126.046494 0.37 127.05426 0.059 128.049576 0.132 128.062149 0.482 132.057083 0.063 134.015244 0.051 134.060165 2.697 134.062729 0.051 135.023117 0.063 137.038742 0.34 138.033966 0.108 138.046524 0.185 139.041977 0.062 139.051102 0.041 139.054367 4.919 139.057083 0.059 140.049606 2.374 140.062149 0.845 141.057419 0.118 141.069992 0.22 142.065308 0.153 143.060501 0.428 143.073105 0.059 144.055847 0.06 144.068359 0.214 145.064911 0.099 146.060257 0.044 149.038849 0.061 149.705292 0.075 149.711151 0.085 149.713486 0.142 149.716217 0.182 149.719177 0.101 149.721573 0.054 149.727554 0.058 150.046555 1.068 151.054382 0.334 152.049606 0.23 152.06218 3.467 152.065155 0.062 153.057434 0.188 153.069992 0.093 154.065308 0.106 155.060486 0.047 156.056915 0.055 160.075897 0.043 161.038757 0.93 162.034012 0.08 162.046585 0.844 163.041855 0.063 163.054382 4.985 163.05864 0.039 164.049683 0.773 164.062241 1.975 165.057556 0.302 165.061813 0.044 165.070099 7.771 165.073486 0.085 165.078247 0.06 166.065353 4.841 166.06955 0.04 166.077927 0.833 167.06517 0.093 167.069763 0.204 167.073181 14.963 167.076416 0.346 167.081741 0.065 167.085724 4.007 168.05722 0.141 168.081009 0.724 169.065033 1.243 169.088806 0.045 170.060303 0.103 173.521835 0.096 173.523804 0.123 173.526291 0.077 174.046692 0.158 175.04158 0.053 175.054581 0.045 176.049973 0.051 176.062347 1.494 177.057602 0.544 177.07016 0.409 178.06543 0.724 178.077972 0.232 179.060959 0.065 179.073257 3.523 180.0811 0.336 182.09671 0.078 184.076065 0.065 188.049713 0.126 189.057587 0.45 190.065399 0.785 191.06041 0.053 191.073227 2.838 192.068436 0.397 192.070908 0.08 192.081024 13.044 192.0914 0.1 193.076309 0.539 193.078644 0.194 193.080643 0.081 193.088898 29.922001 193.097137 0.124 193.099289 0.228 193.102203 0.046 194.06041 0.155 194.063751 0.196 194.068161 0.051 194.07103 0.04 194.074356 0.078 194.077103 0.108 194.08017 0.11 194.083191 0.239 194.086166 0.727 194.088333 0.525 194.09668 100.0 194.105011 0.691 194.107117 0.652 194.110138 0.239 194.11319 0.141 194.116211 0.055 194.11908 0.055 194.12207 0.058 194.125153 0.042 194.127197 0.055 194.138504 0.159 195.062943 0.155 195.08078 0.116 195.084778 0.035 195.087692 0.116 195.090805 0.113 195.093781 0.499 195.09613 0.26 195.104462 73.351997 195.112869 0.35 195.115067 0.44 195.118179 0.228 195.121002 0.065 195.124023 0.082 195.126999 0.046 195.136887 0.092 195.146896 0.182 196.11235 1.339 204.080902 0.064 205.076447 0.072 206.084213 0.043 221.107758 2.096 222.091507 0.05 239.060791 0.197 239.088516 0.108 239.095673 0.04 239.099747 0.138 239.103928 0.313 239.106796 0.236 239.11824 47.936001 239.129623 0.201 239.132584 0.275 239.136795 0.086 239.140289 0.06 239.144302 0.037 239.175522 0.222 340.238647 1.908 END IONS BEGIN IONS TITLE=CCMSLIB00010146164 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146164 SCANS=16440 48.77697 0.232 59.77758 0.252 118.064972 5.547 167.073059 1.619 168.080963 0.829 173.523712 0.312 180.081345 0.298 193.089096 0.823 194.063614 0.538 194.096695 56.52 194.138504 0.436 195.062943 0.427 195.104507 66.709999 195.136887 0.252 195.146896 0.502 196.112289 1.578 221.107925 3.128 239.060791 0.542 239.088516 0.296 239.118271 100.0 239.175522 0.61 340.238647 5.25 END IONS BEGIN IONS TITLE=CCMSLIB00010146165 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146165 SCANS=16441 48.77697 0.348 118.064972 8.315 167.073059 2.427 168.080963 1.242 173.523361 0.468 180.081345 0.446 193.089096 1.234 194.063614 0.807 194.096664 84.725998 194.138504 0.654 195.062943 0.64 195.104507 100.0 195.136887 0.378 195.146896 0.753 196.112259 2.365 221.107895 4.689 239.118668 3.853 END IONS BEGIN IONS TITLE=CCMSLIB00010146166 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146166 SCANS=16442 59.77758 0.272 173.523682 0.306 194.096832 6.892 195.104538 23.017 196.11235 0.47 221.108078 0.431 239.060791 0.585 239.088516 0.32 239.118378 100.0 239.175446 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010146167 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146167 SCANS=16443 173.524124 0.296 194.097473 0.795 195.104507 2.393 239.118164 100.0 239.175613 0.592 340.238647 5.25 END IONS BEGIN IONS TITLE=CCMSLIB00010146168 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146168 SCANS=16444 118.065033 8.752 167.073105 2.574 168.081085 1.179 173.523361 0.532 180.081345 0.507 193.089127 1.301 194.096756 86.353996 194.138458 0.625 195.062912 0.618 195.104584 100.0 195.136887 0.43 195.146805 0.687 196.112381 2.687 221.108017 4.526 239.11882 3.365 END IONS BEGIN IONS TITLE=CCMSLIB00010146169 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146169 SCANS=16445 59.777554 0.272 173.523682 0.33 194.096954 6.216 195.104614 22.273001 196.112427 0.494 221.108368 0.464 239.060791 0.63 239.088516 0.344 239.118607 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146170 PEPMASS=340.238 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=MCE-DRUG NAME=disopyramide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146170 SCANS=16446 173.524124 0.296 194.097534 0.782 195.10463 2.349 239.118301 100.0 239.175858 0.592 340.238953 5.25 END IONS BEGIN IONS TITLE=CCMSLIB00010146171 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146171 SCANS=16447 44.049465 0.884 44.765186 0.261 51.0229 1.263 53.038559 0.276 74.014992 0.333 75.022804 2.312 77.038452 3.572 78.033676 0.237 87.02272 0.321 89.038506 0.442 91.054108 0.478 95.049019 3.583 99.022804 3.062 100.018188 0.309 101.038544 0.545 102.033722 0.264 105.044609 0.577 108.983788 0.382 113.038475 2.306 115.054131 2.482 117.069763 0.7 118.073029 0.577 119.049011 1.217 120.04425 0.518 123.022736 0.387 124.018097 0.41 124.030624 0.346 125.038406 19.617001 126.033653 0.686 127.018044 1.521 127.054092 0.739 128.049316 0.706 129.044571 1.187 130.039856 0.7 131.024109 0.275 132.088562 0.597 137.03447 0.326 140.049377 13.463 142.065048 0.656 143.049042 3.326 144.044296 0.477 145.064636 1.059 146.059921 0.473 146.095581 2.249 147.099716 2.8 149.703949 0.402 149.713135 0.663 149.714188 0.578 149.716202 1.524 149.719772 0.486 149.727463 0.415 150.033691 2.958 151.041473 3.681 152.049332 15.976 153.04454 3.958 154.03978 0.875 154.065109 0.471 155.060287 0.821 157.052063 0.332 160.112122 1.145 161.038345 0.579 161.115204 1.794 163.054214 0.33 164.04924 0.265 166.05249 1.18 166.065231 0.533 167.036469 0.465 167.060349 4.381 168.044342 4.191 168.068207 0.979 169.075928 1.404 170.059967 25.083 171.055222 0.81 172.955597 1.488 173.519028 0.679 173.521439 0.262 173.523788 0.934 173.526123 0.566 173.530075 0.705 173.958786 0.759 174.046539 0.267 177.044693 6.992 178.039932 0.494 178.05249 3.954 179.060318 93.147003 179.0681 0.583 180.055557 6.39 180.068222 0.269 185.038483 0.972 185.070984 0.606 186.033661 0.3 186.046295 0.598 187.041504 0.256 187.054184 1.913 188.049377 1.308 189.057159 0.373 189.069901 0.423 190.064865 0.333 194.071304 0.486 195.055176 7.584 196.03923 3.847 196.062912 0.595 197.070709 37.775002 198.046082 0.253 201.057007 0.268 205.039627 1.693 205.050766 0.777 206.047394 0.536 212.049377 1.085 213.057175 0.899 213.065735 0.281 214.049835 0.467 214.052261 0.256 214.065002 2.442 215.060333 0.745 215.072891 0.505 216.067978 0.532 216.080612 0.596 222.066055 0.516 223.050201 67.004997 225.057144 0.38 227.060211 0.255 229.076019 0.595 237.044525 0.255 238.052444 0.618 239.060226 2.019 240.068054 4.039 241.046066 0.66 241.060654 100.0 241.075699 4.527 242.071915 0.23 242.08371 5.694 243.079086 0.318 243.091537 3.15 244.099457 0.45 251.060547 0.25 267.078979 1.28 268.086792 6.751 269.094666 2.69 270.102386 6.33 304.063538 0.851 313.08432 0.288 314.092255 17.874001 350.067505 38.555 END IONS BEGIN IONS TITLE=CCMSLIB00010146172 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146172 SCANS=16448 44.049465 2.293 117.069763 1.816 118.073029 1.497 127.018044 3.946 132.088562 1.548 140.049347 2.934 146.095581 5.835 147.099716 7.263 152.049469 2.979 160.112122 2.969 161.115204 4.654 167.060425 4.127 170.060165 8.886 172.955658 3.861 173.519028 1.761 173.525116 1.939 173.530075 1.829 173.958786 1.968 177.04454 1.556 179.060501 27.969 180.055588 3.333 195.055191 8.386 197.070679 8.268 205.03981 2.646 223.050323 25.407 241.06073 37.667 268.087372 2.6 269.095001 2.132 270.102539 5.663 304.063538 2.208 314.092316 20.740999 350.067505 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146173 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146173 SCANS=16449 44.049465 6.088 117.069763 4.821 118.073029 3.974 127.018044 10.476 132.088562 4.111 140.049347 7.79 146.095581 15.49 147.099716 19.281 152.049469 7.908 160.112122 7.882 161.115311 12.355 167.060425 10.956 170.060165 23.591999 172.955658 10.249 173.519028 4.674 173.530075 4.857 173.958786 5.225 177.04454 4.132 179.060501 74.251999 180.055588 8.85 195.055191 22.263 197.070679 21.951 205.03981 7.026 223.050323 67.450996 241.06073 100.0 268.087372 6.903 269.095001 5.661 270.102539 15.034 304.063538 5.862 314.092316 55.063999 350.068604 32.273998 END IONS BEGIN IONS TITLE=CCMSLIB00010146174 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146174 SCANS=16450 161.114883 1.472 173.525116 1.939 350.067383 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146175 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146175 SCANS=16451 44.049477 4.532 117.069664 4.821 118.073334 3.974 127.018066 10.476 132.088562 4.111 140.049454 4.741 146.095428 14.556 147.09967 17.349001 152.049591 7.908 160.112198 7.147 161.11528 11.353 167.060486 9.825 170.060135 22.16 172.955566 8.258 173.519028 4.674 173.958649 4.137 177.04454 4.132 179.060455 74.251999 180.055481 8.85 195.055145 21.830999 197.070633 21.951 205.039627 5.957 223.050293 67.450996 241.060608 100.0 268.086914 6.903 269.094635 5.661 270.102448 15.034 304.063629 5.862 314.092041 55.063999 350.068451 32.273998 END IONS BEGIN IONS TITLE=CCMSLIB00010146176 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146176 SCANS=16452 55.054131 1.583 56.049366 3.696 65.038452 3.876 67.054077 1.454 79.053955 3.224 80.049225 5.136 82.06488 2.66 91.053986 1.859 92.049324 3.35 93.057022 2.55 94.06488 5.446 100.075432 1.875 104.049271 2.314 106.052299 2.178 106.064903 5.695 107.060211 3.457 108.067909 2.013 108.080528 4.668 109.075836 1.578 110.059998 1.553 118.052383 1.602 118.064957 1.531 119.060226 3.264 120.080605 2.011 121.075783 6.53 131.060089 2.087 132.044083 2.689 132.067932 1.867 133.075821 7.586 135.0914 4.775 136.099182 1.526 137.070755 1.819 145.039368 12.077 147.091324 2.456 149.070724 1.949 149.107239 1.407 149.708221 2.698 149.71611 11.865 149.717834 7.09 149.722733 3.653 149.729782 2.035 173.518799 4.866 173.522018 5.377 173.52565 5.005 173.5289 4.547 176.118057 3.487 179.118057 1.529 191.117599 3.807 209.05835 1.51 210.065994 2.043 217.133301 1.796 224.081604 4.211 234.159912 3.241 236.081665 19.591 237.089325 6.032 238.097305 2.462 248.081436 2.06 249.077042 4.259 250.084625 5.957 250.097275 5.166 251.092484 11.048 251.105072 2.582 252.112671 6.527 253.108337 1.89 262.096863 1.357 263.092377 11.472 264.10025 3.423 264.112823 5.617 265.108124 22.344999 275.093048 1.331 277.108093 23.382999 278.103302 2.207 278.115204 6.061 279.123901 11.455 280.1315 1.877 290.103394 2.342 291.087616 1.556 291.123596 5.603 292.11911 4.009 293.102875 2.622 293.139313 3.452 297.134247 1.911 305.139404 4.731 306.146759 1.43 307.118774 2.374 307.15506 1.452 320.150391 3.224 321.134033 4.794 322.165619 1.866 323.150085 13.493 335.149963 8.747 336.144684 2.722 349.1651 1.514 350.16095 7.495 352.21524 3.728 364.176392 4.289 378.192078 59.348 408.202972 95.102997 423.250946 3.493 453.260651 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146177 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146177 SCANS=16453 133.075912 3.058 135.091354 3.215 173.518799 4.866 173.521118 5.351 173.5289 4.547 234.159714 3.241 236.081985 3.166 252.112411 4.127 265.10849 7.121 277.108093 9.713 278.114868 6.061 279.124176 7.265 291.123322 4.133 323.15033 13.493 335.15036 6.336 350.16156 7.455 352.21524 3.728 364.176392 4.289 378.192322 59.348 408.202972 95.102997 423.250946 3.493 453.260651 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146178 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146178 SCANS=16454 133.075912 5.152 135.091354 5.417 173.518799 8.2 234.159714 5.462 236.081985 5.335 252.112411 6.953 265.10849 11.999 277.108093 16.365 278.114868 10.213 279.124176 12.241 291.123322 6.963 323.15033 22.735001 335.15036 10.675 350.16156 12.562 352.21524 6.282 364.175812 5.046 378.192596 100.0 408.203156 40.158001 END IONS BEGIN IONS TITLE=CCMSLIB00010146179 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146179 SCANS=16455 173.519196 3.02 173.521225 4.804 408.203186 4.148 453.26059 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146180 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146180 SCANS=16456 173.521027 5.626 173.5289 4.781 364.176788 4.51 378.191864 39.471001 408.202911 100.0 423.250946 3.672 453.261566 9.057 END IONS BEGIN IONS TITLE=CCMSLIB00010146181 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146181 SCANS=16457 133.075912 5.152 135.091354 5.417 173.519577 8.2 234.159714 5.462 236.081985 5.335 252.112411 6.953 265.10849 11.999 277.108093 16.365 278.114868 10.213 279.124176 12.241 291.123322 6.963 323.15033 22.735001 335.15036 10.675 350.16156 12.562 352.21524 6.282 364.175812 5.046 378.192505 100.0 408.203094 40.158001 END IONS BEGIN IONS TITLE=CCMSLIB00010146182 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146182 SCANS=16458 173.521225 4.804 408.202148 4.148 453.26059 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146183 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=MCE-DRUG NAME=GDC-0349 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 INCHIAUX=RGJOJUGRHPQXGF-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146183 SCANS=16459 173.5289 4.781 364.176788 4.51 378.191864 39.471001 408.20285 100.0 423.250946 3.672 453.261566 9.057 END IONS BEGIN IONS TITLE=CCMSLIB00010146184 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146184 SCANS=16460 121.075684 15.15 125.014832 100.0 149.700699 2.142 149.704803 3.883 149.708237 5.236 149.712128 5.763 149.715515 21.493 149.720215 15.769 149.722931 5.171 149.725403 4.66 149.732147 2.244 153.046097 13.979 173.522186 10.174 173.525208 10.241 173.529297 7.792 196.098938 5.439 231.068069 11.458 233.118729 8.465 260.130493 36.231998 292.120239 7.412 339.11615 33.169998 412.170746 17.976999 441.1633 12.716 476.134064 5.282 491.154633 68.973 509.166443 22.038 END IONS BEGIN IONS TITLE=CCMSLIB00010146185 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146185 SCANS=16461 121.075684 15.15 125.014832 100.0 149.720215 15.769 153.046097 13.979 173.522308 10.174 173.524841 10.241 173.529297 7.792 196.098938 5.439 231.068069 11.458 233.118729 8.465 260.130493 36.231998 292.120239 7.412 339.11615 33.169998 412.170746 17.976999 441.1633 12.716 476.134064 5.282 491.154633 68.973 509.166443 22.038 END IONS BEGIN IONS TITLE=CCMSLIB00010146186 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146186 SCANS=16462 121.075684 15.15 125.014832 100.0 153.046097 13.979 173.529297 7.792 196.098938 5.439 231.068069 11.458 233.118729 8.465 260.130493 36.231998 292.120239 7.412 339.11615 33.169998 412.170746 17.976999 441.1633 12.716 476.134064 5.282 491.155518 12.516 END IONS BEGIN IONS TITLE=CCMSLIB00010146187 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146187 SCANS=16463 173.522308 14.751 173.525253 14.848 491.154297 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146188 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146188 SCANS=16464 149.720215 53.945 173.524414 32.683998 491.155121 100.0 509.166443 75.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010146189 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146189 SCANS=16465 121.075684 15.15 125.014847 100.0 153.046097 13.979 196.098938 5.439 231.068069 11.458 233.118729 8.465 260.130554 36.231998 292.120239 7.412 339.11618 33.169998 412.17041 17.976999 441.1633 12.716 476.134064 5.282 491.155518 12.516 END IONS BEGIN IONS TITLE=CCMSLIB00010146191 PEPMASS=509.166 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=MCE-DRUG NAME=BMS-779788 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1 INCHI=InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3 INCHIAUX=JLPURTXCSILYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146191 SCANS=16467 173.52507 32.504002 491.155365 100.0 509.166321 75.387001 END IONS BEGIN IONS TITLE=CCMSLIB00010146192 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=MCE-DRUG NAME=indoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 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=3 SPECTRUMID=CCMSLIB00010146192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146192 SCANS=16468 51.022964 1.242 53.038616 0.158 54.272125 0.079 54.524269 0.101 56.964764 0.074 59.024734 0.206 59.027664 0.212 63.022926 0.304 65.038612 0.206 67.041626 0.097 77.038574 1.284 78.046417 1.122 79.054207 1.297 84.959641 1.267 87.022911 0.221 89.038551 0.387 90.046417 0.25 91.054222 6.894 93.057335 1.317 95.049126 2.508 96.04435 0.116 102.046303 0.091 102.970299 0.269 103.041939 0.141 103.054214 2.917 103.062157 0.149 104.049568 0.845 104.061783 0.147 105.033516 1.566 105.044685 0.484 105.069885 2.321 106.065102 5.922 107.049217 0.161 109.064789 0.835 110.015129 0.097 111.022896 0.216 113.038559 0.084 115.05423 4.458 116.049622 0.322 117.057404 0.554 117.069786 0.216 118.041321 0.584 118.065147 1.31 119.049103 2.04 119.059364 0.155 120.044662 0.192 121.064781 0.241 122.015068 0.077 130.028778 0.876 130.065201 2.645 131.049286 0.656 132.044464 2.306 133.06485 0.479 134.01506 0.1 134.060028 0.498 134.09671 0.158 135.022934 0.178 137.038544 0.164 139.05423 0.279 140.049454 0.355 142.06546 0.192 143.049225 1.805 145.064728 0.083 149.714005 0.268 149.716263 0.325 150.046356 0.248 152.062027 0.698 153.069885 0.166 158.060104 4.442 161.038589 0.473 162.046509 0.2 162.973618 0.852 163.05426 2.877 164.0495 0.423 164.062103 0.34 165.069977 1.503 166.065201 0.163 166.077744 0.224 167.072983 0.074 169.064835 0.222 173.522842 0.161 173.524719 0.191 174.046524 0.226 176.062195 0.9 177.057404 0.25 177.069992 1.409 178.065201 0.087 178.07814 0.549 179.085968 0.16 180.080948 6.333 180.984238 0.906 181.064957 0.206 181.08873 5.896 185.038712 1.279 186.033951 0.081 186.046539 1.364 187.041763 0.104 187.054321 6.283 187.059418 0.08 188.049576 1.004 188.062149 3.411 189.057404 0.801 189.062164 0.082 189.066208 0.162 189.069962 19.422001 189.079849 0.132 190.065231 5.341 190.077835 0.718 191.073044 0.954 191.085617 1.768 192.057098 0.194 192.080978 0.234 193.067398 0.157 193.088837 2.58 194.073029 0.303 194.096619 0.36 195.081055 0.193 197.038605 0.079 198.046494 0.401 199.054352 0.326 200.06221 1.397 201.057251 0.142 201.069946 0.439 202.077682 0.223 203.072998 0.296 204.081253 0.262 206.096725 0.809 207.104431 0.187 208.075974 4.218 208.112244 0.988 209.083725 4.007 210.091614 0.883 212.049606 0.287 213.057526 0.376 214.065384 3.446 215.073212 2.673 216.06868 0.139 216.071487 0.151 216.080994 22.868 216.093231 0.143 217.07251 0.084 217.076263 0.178 217.079147 0.132 217.088776 40.105999 217.101044 0.296 217.10466 0.083 217.108368 0.077 218.072922 0.359 218.077911 0.636 218.080276 0.081 218.083939 0.312 218.086868 0.17 218.096603 48.566002 218.108963 0.294 218.112198 0.123 218.145767 0.161 219.0681 0.102 219.080643 1.291 219.104492 0.585 220.076065 0.739 221.08374 1.051 222.09166 1.657 234.091965 0.49 235.099686 0.374 236.050812 0.513 236.063293 0.395 236.084778 0.161 236.089142 0.224 236.093063 0.7 236.096252 0.692 236.107147 100.0 236.118454 0.215 236.121338 0.504 236.125473 0.222 236.163376 0.506 237.114075 0.342 264.102051 0.213 282.039398 0.429 282.11261 67.855003 282.169922 0.3 282.18634 0.465 282.209686 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010146193 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=MCE-DRUG NAME=indoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 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=3 SPECTRUMID=CCMSLIB00010146193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146193 SCANS=16469 59.024734 0.241 59.028435 0.213 65.038742 0.208 77.039131 0.271 78.046425 1.314 79.054268 1.519 84.959633 1.484 89.038612 0.234 90.046539 0.23 91.05423 8.072 93.057335 1.542 95.049149 1.22 102.970299 0.315 103.041939 0.165 103.054245 3.415 103.062157 0.175 104.049652 0.99 104.0616 0.173 105.033539 1.834 105.069931 2.718 106.065125 6.935 107.04924 0.189 109.064804 0.978 115.05426 5.22 116.049622 0.377 117.057404 0.649 117.069786 0.253 118.041344 0.684 118.065163 1.534 119.04911 2.389 119.059364 0.181 120.044662 0.225 121.064804 0.282 130.028793 1.025 130.065247 3.097 131.049316 0.768 132.044495 2.7 133.06485 0.56 134.060043 0.583 134.09671 0.186 142.06546 0.225 143.04924 2.114 158.06012 5.202 162.973618 0.997 165.070084 0.511 166.077744 0.262 177.070068 0.228 178.078278 0.643 179.085968 0.188 180.0811 7.416 180.984222 1.061 181.088776 6.904 190.07872 0.212 191.085709 2.07 192.081161 0.274 193.067398 0.184 193.088882 3.022 194.073029 0.354 194.096619 0.421 195.081573 0.226 203.072998 0.257 204.081253 0.307 206.096756 0.948 207.104431 0.219 208.076065 4.94 208.112289 1.157 209.08374 4.692 210.091675 1.034 217.088974 7.723 218.077911 0.745 218.096756 29.795 218.145767 0.189 219.080673 1.512 219.104568 0.685 220.076462 0.865 221.08374 1.231 222.09166 1.94 234.091965 0.573 235.099777 0.438 236.050812 0.6 236.063293 0.462 236.107132 100.0 236.163376 0.592 237.114075 0.4 264.102051 0.249 282.039398 0.502 282.11261 79.459 282.169922 0.351 282.18634 0.544 282.209686 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010146194 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=MCE-DRUG NAME=indoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 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=3 SPECTRUMID=CCMSLIB00010146194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146194 SCANS=16470 65.038742 0.698 77.039131 0.909 78.046425 4.409 79.054268 5.099 84.959709 4.979 89.038612 0.786 90.046539 0.773 91.054268 27.093 93.057373 5.176 95.049149 4.095 102.970444 1.058 103.041939 0.552 103.054276 11.463 103.062157 0.586 104.049652 3.321 104.0616 0.579 105.033569 6.156 105.069954 9.124 106.06517 23.275 107.04924 0.634 109.06488 3.281 115.054291 17.521 116.049622 1.264 117.057404 2.177 117.069786 0.848 118.041344 2.296 118.065201 5.15 119.049194 8.018 119.059364 0.608 120.044662 0.756 121.064804 0.946 130.028885 3.441 130.065277 10.395 131.049316 2.578 132.04451 9.063 133.06488 1.881 134.060043 1.957 134.09671 0.623 142.06546 0.754 143.049286 7.095 158.06015 17.459 165.070084 1.716 166.077744 0.88 177.070068 0.767 178.078278 2.159 179.085968 0.63 180.0811 24.889 181.088852 23.171 190.07872 0.712 191.085815 6.947 192.081161 0.918 193.067398 0.617 193.088898 10.141 194.073029 1.19 194.096619 1.414 195.081573 0.76 203.072998 0.862 204.081253 1.03 206.096756 3.18 207.104431 0.736 208.076096 16.577999 208.112366 3.884 209.083862 9.705 210.091797 2.472 217.088989 25.921 218.077911 2.499 218.096817 100.0 218.145767 0.633 219.080765 5.075 219.104645 2.298 220.076462 2.904 221.083878 4.131 222.091675 6.512 234.091888 1.925 235.100159 1.471 236.107346 98.356003 END IONS BEGIN IONS TITLE=CCMSLIB00010146195 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=MCE-DRUG NAME=indoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 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=3 SPECTRUMID=CCMSLIB00010146195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146195 SCANS=16471 162.973618 1.255 180.984207 1.336 209.083847 0.363 236.107086 51.332001 236.162354 0.288 282.039398 0.632 282.11261 100.0 282.169922 0.442 282.18634 0.685 282.209686 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010146196 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=MCE-DRUG NAME=indoprofen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 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=3 SPECTRUMID=CCMSLIB00010146196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146196 SCANS=16472 59.024734 0.241 59.028435 0.213 78.046425 0.242 84.959549 1.304 91.054092 2.362 93.057228 0.502 102.970131 0.278 103.054085 0.586 105.033409 0.455 105.069771 0.443 106.065002 2.454 109.064583 0.331 115.054153 1.705 118.065063 0.582 119.04895 1.303 130.028397 0.231 130.065063 0.671 132.044449 0.825 133.064758 0.232 143.049149 0.947 158.060013 1.656 180.08107 0.738 180.984253 0.204 181.088608 3.455 191.085175 0.448 193.088837 0.606 208.075989 1.697 208.112137 0.57 209.083664 4.692 210.091599 1.034 217.088928 1.486 218.096664 19.618999 219.080521 0.844 219.104401 0.292 221.083405 0.535 222.091583 0.611 234.092163 0.248 235.099228 0.311 236.050812 0.6 236.063293 0.462 236.107086 100.0 236.163773 0.592 237.114075 0.4 264.102051 0.249 282.112762 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010146197 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146197 SCANS=16473 41.038635 3.973 43.017899 0.676 43.054218 0.151 45.033508 0.129 50.015137 0.491 51.022957 2.938 52.030766 6.225 53.002205 1.88 53.038582 0.774 54.010098 0.348 54.775578 0.238 55.017853 0.824 55.054237 0.378 59.049107 0.344 62.01511 0.451 63.022903 2.763 64.030685 0.181 65.038536 53.445 65.040543 0.367 66.046333 0.236 67.054176 1.43 68.997047 2.712 69.03344 0.121 69.069786 42.294998 69.073715 0.664 69.076462 0.721 73.064682 0.217 74.015053 0.289 75.022873 1.977 76.030724 0.221 77.038513 1.888 78.046333 0.488 79.017769 0.127 79.054184 2.528 80.025597 2.081 81.033424 0.226 81.069809 0.51 83.049187 0.109 85.028351 1.498 86.015045 0.098 87.022865 0.204 89.038513 0.927 90.046341 0.481 91.050392 0.298 91.054169 76.491997 91.05677 0.774 91.059441 0.22 92.025574 0.653 92.061935 0.17 93.033463 0.972 93.069801 0.469 94.041176 0.22 95.012688 0.148 95.049088 12.423 95.085464 0.273 98.015045 0.4 98.036201 0.434 99.022812 0.133 100.030708 0.102 101.038536 0.457 102.046333 0.583 103.054169 1.424 104.061852 0.146 105.033424 3.652 105.04467 0.254 105.069832 4.687 106.041275 0.498 106.07766 0.141 107.04911 3.61 107.085472 0.252 108.020523 4.079 108.056816 0.196 109.064781 0.471 110.015068 0.114 111.022888 0.176 111.044067 0.544 111.080299 0.212 113.03846 0.115 115.054176 7.392 116.025673 0.112 116.062012 4.448 117.069778 1.141 118.04126 0.472 119.044083 0.273 119.046654 0.115 119.049103 40.970001 119.052094 0.447 119.055489 0.143 119.059143 0.226 119.069298 0.285 119.085564 0.46 119.999496 0.105 120.0205 0.346 121.028397 0.696 121.03952 0.196 121.064735 0.964 122.015053 0.509 122.036171 0.197 122.072487 0.152 123.022858 0.236 123.044006 2.184 123.080322 0.471 125.038498 0.145 126.046333 1.064 127.054146 0.209 128.062012 1.54 129.033386 0.241 129.044678 0.412 129.069809 2.274 130.077682 0.293 131.049133 0.877 131.085495 3.825 132.056931 0.426 133.028427 0.663 133.064758 2.644 133.101105 0.147 134.036209 0.278 135.044022 2.135 135.080521 0.452 136.015427 0.256 136.051849 0.455 137.038605 0.152 137.059601 0.428 138.103806 0.153 139.038879 0.153 139.054214 0.27 141.054962 0.102 141.069962 0.61 143.049118 1.913 144.020538 1.057 144.056946 0.975 145.064774 1.02 146.036163 0.833 146.072479 0.15 147.016403 0.329 147.037064 0.637 147.044037 76.796997 147.049423 0.514 147.052841 0.253 147.071289 0.42 147.080383 0.497 148.051834 2.38 148.088409 0.582 149.023239 0.387 149.038574 0.162 149.059723 1.362 149.715988 0.556 149.718063 0.257 149.721909 0.26 150.046356 1.885 151.031769 0.237 151.03894 37.452999 151.042587 0.114 151.046066 0.269 151.054169 0.833 152.061996 7.822 153.069824 0.753 155.060104 0.145 157.064728 0.162 158.072662 0.34 159.044052 0.793 159.080399 0.895 160.051895 0.824 161.023361 0.221 161.038544 0.235 161.055679 0.117 161.059723 12.668 161.096191 0.308 162.031189 0.106 162.067535 0.151 163.039047 0.296 163.054276 0.189 163.075256 0.23 163.111481 0.196 164.061798 0.106 165.070023 0.308 169.049713 1.364 173.059708 0.183 173.518829 0.228 173.523712 0.382 173.526321 0.318 174.067474 0.196 175.075531 1.479 176.04715 0.959 176.083282 2.999 177.054779 5.273 181.04982 1.231 181.065018 1.097 182.072983 0.395 185.059738 0.194 187.0755 0.346 189.054764 1.158 193.064575 0.112 194.072952 0.308 203.070572 0.139 209.059692 0.466 210.06778 1.096 213.054779 0.561 217.122986 0.344 219.081512 0.155 219.085815 0.182 219.088974 0.837 219.091339 0.262 219.101761 100.0 219.114044 0.578 219.118134 0.228 219.120956 0.191 219.152145 0.303 221.059692 0.299 224.083206 0.138 225.09137 3.62 227.070496 0.466 227.107315 0.351 229.086472 0.788 233.117386 0.228 237.054291 0.294 239.070953 0.259 245.117477 0.676 252.078873 0.321 253.086472 1.263 255.065491 0.803 255.101379 0.296 256.073578 1.807 269.08136 1.631 270.088806 2.702 271.096802 11.819 281.117554 0.468 283.097015 6.248 321.148682 0.336 339.06369 0.401 339.159058 63.105 339.256165 0.523 END IONS BEGIN IONS TITLE=CCMSLIB00010146198 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146198 SCANS=16474 41.038639 6.296 43.017952 0.439 53.002224 2.677 53.038612 0.401 54.010098 0.551 55.017887 1.305 65.038666 1.727 67.054146 1.681 68.997147 0.379 69.069778 67.022003 69.073715 1.051 69.076462 1.143 79.054306 1.1 85.028389 1.089 91.05423 25.848 91.059349 0.349 93.033585 0.618 93.069778 0.49 95.049141 6.179 103.054245 0.623 105.069984 1.339 107.049126 5.721 109.064888 0.473 111.044266 0.674 115.054359 1.201 116.062149 1.976 117.069771 0.393 119.049149 51.381001 119.059143 0.359 119.069298 0.452 119.085861 0.482 121.02845 1.103 121.064766 1.152 123.044014 3.461 128.062363 0.448 129.069855 1.373 131.049316 0.458 131.085587 3.286 133.028549 1.051 133.064896 0.995 135.044113 1.705 135.080856 0.369 137.059525 0.484 141.070282 0.492 144.057068 0.769 145.064819 0.674 147.016403 0.522 147.044113 88.583 147.071289 0.666 147.080414 0.521 148.051956 1.544 148.088989 0.432 149.059845 2.159 149.721909 0.412 151.039047 23.677999 158.07283 0.344 159.044113 0.606 159.080475 1.061 160.05217 0.412 161.059845 8.882 161.096191 0.488 163.075211 0.364 165.07016 0.478 169.049728 2.162 173.518829 0.361 173.522858 0.43 173.526062 0.504 175.07576 1.176 176.047379 1.519 176.083405 1.986 177.054901 7.197 181.04982 1.951 181.065781 0.372 182.073196 0.625 187.075729 0.355 189.054764 1.835 194.072952 0.489 209.059402 0.45 210.06781 1.736 213.054779 0.536 217.122986 0.545 219.102005 65.369003 219.152145 0.48 221.059555 0.386 225.091446 5.736 227.070572 0.599 227.107315 0.557 229.086472 1.249 233.117386 0.361 237.054199 0.466 239.071213 0.411 245.117477 1.072 252.079025 0.509 253.086548 2.001 255.065689 1.272 255.101379 0.469 256.073761 2.863 269.08136 2.584 270.089172 2.236 271.097046 17.481001 281.117554 0.742 283.097015 9.901 321.148682 0.532 339.06369 0.636 339.159058 100.0 339.256165 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010146199 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146199 SCANS=16475 41.038689 12.253 43.017952 0.854 53.002285 5.211 53.038612 0.781 54.01012 1.073 55.017933 2.54 65.038666 3.361 67.054222 3.272 68.997147 0.737 69.069885 77.288002 69.073372 1.068 79.054306 2.14 85.028389 2.12 91.054253 50.306999 91.059349 0.68 93.033585 1.203 93.069778 0.954 95.049171 12.025 103.054245 1.212 105.069984 2.606 107.049187 11.135 109.064888 0.921 111.044266 1.312 115.054359 2.337 116.062149 3.846 117.069771 0.764 119.049187 100.0 119.059143 0.699 119.069298 0.879 119.085861 0.939 121.028442 1.196 121.064896 2.241 123.04409 6.027 128.062363 0.872 129.069855 2.671 131.049316 0.891 131.085632 6.395 133.028549 2.046 133.064896 1.937 135.044144 3.318 135.080856 0.718 137.059402 0.909 141.070282 0.958 144.057068 1.496 145.064819 1.312 147.044189 98.515999 147.080414 1.013 148.051956 3.006 148.088989 0.841 149.05986 4.202 151.039093 45.507999 158.07283 0.67 159.044113 1.18 159.080475 2.064 160.05217 0.802 161.059875 17.285999 163.075211 0.709 165.07016 0.93 169.049683 1.651 173.522858 0.837 175.075653 2.288 176.047165 1.812 176.083359 3.866 177.054977 8.76 181.049438 1.083 181.065781 0.724 182.073196 1.217 187.075729 0.692 189.054916 1.674 194.073151 0.951 209.059402 0.877 210.06781 3.379 213.054779 1.044 219.101959 71.961998 225.091293 4.05 227.070572 1.166 237.054199 0.907 253.086655 0.679 255.065857 1.26 256.073822 1.688 269.081543 0.867 271.09726 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010146200 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146200 SCANS=16476 69.069809 15.853 107.049187 2.548 121.028549 0.976 121.064743 0.731 147.044083 16.181999 149.721909 0.412 151.039062 1.212 161.096191 0.488 173.526062 0.504 177.054871 1.254 181.049988 0.553 189.054352 0.381 217.123032 0.545 219.101852 9.115 227.107315 0.557 229.086136 1.249 233.117386 0.361 245.117477 1.072 253.086685 0.766 255.1017 0.469 256.073242 0.512 269.081146 2.584 270.08905 2.124 271.096893 17.481001 281.117554 0.742 283.096954 9.901 321.148682 0.532 339.06369 0.636 339.159027 100.0 339.256165 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010146201 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146201 SCANS=16477 41.03857 5.444 53.002102 1.425 54.010063 0.411 55.017769 0.592 67.054039 1.403 69.069717 75.660004 69.073891 1.187 69.076462 1.291 91.054062 3.505 95.048973 1.325 107.049026 5.451 119.049042 22.219999 121.028374 1.245 121.064629 1.046 123.043945 3.907 131.049332 0.5 131.085403 1.148 135.044022 0.504 137.059647 0.547 147.016403 0.589 147.044067 100.0 147.071289 0.752 149.05983 1.082 151.039001 26.73 161.059677 1.917 169.049744 2.44 173.518829 0.408 175.075989 0.623 176.047501 1.715 176.083481 1.039 177.054871 8.124 181.049896 2.203 189.054794 2.072 194.072693 0.429 210.06778 0.639 217.122925 0.502 219.102051 73.792999 219.152145 0.542 221.059555 0.436 225.091492 6.475 229.086975 0.937 239.071213 0.464 252.079025 0.574 253.086487 2.259 255.065613 1.436 255.100998 0.462 256.073822 3.232 269.081635 1.5 270.089264 2.525 271.097321 10.362 283.097443 2.193 339.160919 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010146202 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146202 SCANS=16478 41.038689 12.253 43.017952 0.854 53.002281 5.211 53.038612 0.781 54.01012 1.073 55.017933 2.54 65.038643 3.361 67.054222 3.272 68.997147 0.737 69.069885 77.288002 69.073372 1.068 79.054306 2.14 85.028389 2.12 91.054253 50.306999 91.059349 0.68 93.033585 1.203 93.069778 0.954 95.049171 12.025 103.054245 1.212 105.069984 2.606 107.049187 11.135 109.064888 0.921 111.044266 1.312 115.054359 2.337 116.062111 3.846 117.069771 0.764 119.049187 100.0 119.069298 0.879 119.085861 0.939 121.028442 1.196 121.064896 2.241 123.044083 6.027 128.062363 0.872 129.06987 2.671 131.049316 0.891 131.085648 6.395 133.028549 2.046 133.064896 1.937 135.044144 3.318 135.080856 0.718 137.059402 0.909 141.070282 0.958 144.057068 1.496 145.064819 1.312 147.044189 98.515999 147.080414 1.013 148.051956 3.006 148.088989 0.841 149.05986 4.202 151.039078 45.507999 158.07283 0.67 159.044113 1.18 159.080475 2.064 160.05217 0.802 161.059875 17.285999 163.075211 0.709 165.07016 0.93 169.049683 1.651 173.523209 0.837 175.075653 2.288 176.047165 1.812 176.083328 3.866 177.054916 8.76 181.049438 1.083 181.065781 0.724 182.073196 1.217 187.075729 0.692 189.054916 1.674 194.073151 0.951 209.059402 0.877 210.06781 3.379 213.054779 1.044 219.101944 71.961998 225.091278 4.05 227.070572 1.166 237.054199 0.907 253.086655 0.679 255.065857 1.26 256.073822 1.688 269.081543 0.867 271.09726 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010146203 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146203 SCANS=16479 69.069878 15.853 107.049187 2.548 121.028549 0.976 121.064743 0.731 147.044205 16.181999 149.721909 0.412 151.039062 1.212 161.096191 0.488 173.526062 0.504 177.054871 1.254 181.049988 0.553 189.054352 0.381 217.123032 0.545 219.101944 9.115 227.107315 0.557 229.086472 1.249 233.117386 0.361 245.117477 1.072 253.086685 0.766 255.1017 0.469 256.073242 0.512 269.081177 2.584 270.08902 2.124 271.096985 17.481001 281.117554 0.742 283.097015 9.901 321.148682 0.532 339.06369 0.636 339.159058 100.0 339.256165 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010146204 PEPMASS=339.159 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=MCE-DRUG NAME=20784-60-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C INCHI=InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ INCHIAUX=ZUGCRBMNFSAUOC-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146204 SCANS=16480 41.03854 5.444 53.002102 1.425 54.010063 0.411 55.017769 0.592 67.054039 1.403 69.069672 75.660004 69.073891 1.187 69.076462 1.291 69.078415 0.817 91.054016 3.505 95.048973 1.325 107.048996 5.451 119.049004 22.219999 121.028389 1.245 121.064629 1.046 123.043907 3.907 131.049332 0.5 131.085403 1.148 135.044022 0.504 137.059647 0.547 147.016403 0.589 147.044037 100.0 147.071289 0.752 149.05983 1.082 151.038986 26.73 161.059753 1.917 169.049744 2.44 175.075989 0.623 176.047394 1.715 176.083481 1.039 177.054886 8.124 181.04985 2.203 189.054886 2.072 194.072693 0.429 210.06778 0.639 217.122925 0.502 219.102081 73.792999 219.152145 0.542 221.059555 0.436 225.091537 6.475 229.086975 0.937 239.071213 0.464 252.079025 0.574 253.086411 2.259 255.065613 1.436 255.100998 0.462 256.073792 3.232 269.081757 1.5 270.089294 2.525 271.097504 10.362 283.097595 2.193 339.160919 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010146205 PEPMASS=473.255 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=MCE-DRUG NAME=Pacritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(ccn2)-c2cc(ccc2)COC/1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ INCHIAUX=HWXVIOGONBBTBY-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146205 SCANS=16481 41.026031 1.757 41.038643 3.931 42.03389 1.005 42.046467 0.962 44.049511 0.713 51.022938 0.309 52.58498 0.397 53.038593 1.617 54.033817 14.073 55.054195 3.999 56.049435 11.658 67.041611 4.478 67.054016 1.279 68.049408 37.736 68.051582 0.462 69.057159 21.238001 69.061401 0.434 69.069717 0.944 70.064941 3.856 77.038551 0.435 79.054146 0.886 80.049385 1.865 81.05722 2.168 82.064949 22.783001 84.080429 18.523001 84.086494 0.47 91.054184 0.744 94.065018 1.754 95.049103 0.838 96.080666 100.0 96.083481 1.266 96.08709 0.976 96.091553 0.881 96.094688 0.592 97.088409 57.429001 97.092209 0.323 97.095192 1.084 97.099495 1.152 98.096283 33.632999 98.099297 0.355 103.054207 0.934 105.069626 0.652 115.054214 1.013 117.057182 0.223 117.06987 1.122 118.065086 0.595 119.072731 0.216 128.062027 0.32 129.069824 0.348 130.06517 0.544 131.049057 1.37 133.064636 0.953 142.065079 0.405 143.060425 0.383 144.068207 0.422 144.080765 0.635 145.076157 0.22 146.060043 0.926 147.067841 1.103 149.059738 0.204 149.716278 1.095 149.718216 0.441 154.06514 0.459 155.060425 0.396 158.060104 0.293 159.055283 0.292 169.076141 0.835 171.091888 0.236 173.070999 0.19 173.519104 0.586 173.522324 0.603 173.52562 0.75 173.529007 0.457 174.127548 0.579 181.076309 0.212 184.087158 0.83 186.102493 0.641 187.086777 0.355 196.087112 0.248 199.086807 0.233 202.122482 1.117 217.133347 0.527 233.09491 0.177 244.086868 0.534 245.094803 0.205 245.129181 0.483 257.095062 0.289 258.102722 0.978 259.110321 0.5 260.118469 1.867 262.134064 0.53 270.102722 0.229 270.159973 0.544 271.110535 0.304 272.11853 1.85 273.126465 1.999 284.118256 0.238 286.134277 1.456 287.105713 0.307 287.142181 1.625 288.113525 2.854 288.149933 3.529 289.120575 0.287 290.12912 1.408 291.136505 0.385 298.133942 0.357 300.113495 0.966 301.121552 1.149 314.130035 0.381 315.136353 0.291 316.10788 0.243 316.144653 16.813 317.151428 0.197 318.159851 1.147 332.139465 1.082 334.155121 0.471 356.17572 0.535 385.202637 0.866 401.197876 0.468 404.197449 0.824 473.254425 18.289 END IONS BEGIN IONS TITLE=CCMSLIB00010146206 PEPMASS=473.255 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=MCE-DRUG NAME=Pacritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(ccn2)-c2cc(ccc2)COC/1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ INCHIAUX=HWXVIOGONBBTBY-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146206 SCANS=16482 41.025951 1.978 52.58498 0.691 54.033638 5.451 55.054039 2.835 56.049297 11.572 67.041595 0.681 67.053932 2.226 68.04921 16.025 69.057014 36.981998 69.061401 0.756 69.069504 1.644 70.064827 6.714 79.053978 0.845 80.049171 0.944 81.056976 1.038 82.064812 39.673 84.080429 32.255001 84.086494 0.818 94.064812 1.857 96.08046 97.714996 96.087242 1.7 96.091553 1.534 96.094688 1.032 97.088257 100.0 97.095192 1.888 97.099495 2.006 98.096107 33.849998 105.069626 1.135 131.048981 1.019 133.064636 1.66 173.519104 1.02 173.525604 1.28 173.529007 0.796 174.127548 1.009 184.087158 1.445 186.102478 1.117 202.122482 1.945 217.133347 0.917 245.129181 0.84 259.110077 0.786 260.118622 3.251 262.134094 0.923 270.159973 0.947 273.126862 1.719 286.134644 0.924 287.142822 1.524 288.113831 2.622 288.150513 3.286 290.129211 2.452 291.136505 0.671 301.122131 1.55 314.130768 0.664 316.144989 19.212 318.15979 1.997 332.139465 1.884 334.155121 0.82 356.17572 0.931 385.202637 1.508 401.197876 0.815 404.197449 1.435 473.254425 31.846001 END IONS BEGIN IONS TITLE=CCMSLIB00010146207 PEPMASS=473.255 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=MCE-DRUG NAME=Pacritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(ccn2)-c2cc(ccc2)COC/1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ INCHIAUX=HWXVIOGONBBTBY-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146207 SCANS=16483 41.025959 2.024 54.033665 5.578 55.054066 2.902 56.049339 11.843 67.041595 0.697 67.053993 1.797 68.04924 16.4 69.057068 37.847 69.061401 0.774 69.069611 1.683 70.064911 6.521 79.053978 0.865 80.049171 0.966 81.056976 1.062 82.06488 40.599998 84.080536 19.243 94.064865 1.901 96.080536 100.0 96.087151 1.636 96.091713 1.38 96.094688 1.056 97.088364 70.983002 97.095047 0.858 98.096207 34.641998 105.069626 1.162 131.048981 1.043 133.064728 1.698 173.525604 1.31 184.087418 1.478 186.102554 1.143 202.122849 0.907 259.110077 0.804 260.118622 3.327 262.134094 0.945 273.126862 1.759 286.134644 0.946 287.142822 1.56 288.114044 2.414 288.150482 3.363 290.129486 2.116 301.121918 1.587 314.130768 0.679 316.145416 8.179 332.140106 1.928 END IONS BEGIN IONS TITLE=CCMSLIB00010146208 PEPMASS=473.255 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=MCE-DRUG NAME=Pacritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(ccn2)-c2cc(ccc2)COC/1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ INCHIAUX=HWXVIOGONBBTBY-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146208 SCANS=16484 52.58498 2.168 84.080238 2.8 96.080193 2.512 98.095901 10.322 173.529007 2.5 473.254333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146209 PEPMASS=473.255 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=MCE-DRUG NAME=Pacritinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(ccn2)-c2cc(ccc2)COC/1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ INCHIAUX=HWXVIOGONBBTBY-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146209 SCANS=16485 41.025932 0.731 54.033573 2.249 55.053967 0.971 56.049202 5.003 67.053886 2.226 68.049095 4.987 69.056915 18.455 69.069321 0.946 70.064751 6.714 82.064705 27.698999 84.080368 32.255001 84.086494 0.818 94.064743 1.501 96.08036 76.842003 96.087334 1.7 96.091408 1.534 97.088181 100.0 97.095261 1.888 97.099495 2.006 98.096016 29.981001 133.064453 0.937 173.519104 1.02 174.127548 1.009 184.086884 1.304 186.102371 0.763 202.122314 1.945 217.133347 0.917 245.129181 0.84 270.159973 0.947 288.113647 2.622 288.150543 1.568 290.128998 2.452 291.136505 0.671 301.122467 0.957 316.144806 19.212 318.15979 1.997 332.138733 1.685 334.155121 0.82 356.17572 0.931 385.202637 1.508 401.197876 0.815 404.197449 1.435 473.255341 3.557 END IONS BEGIN IONS TITLE=CCMSLIB00010146210 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146210 SCANS=16486 41.764999 0.015 42.515495 0.032 46.267895 0.016 48.763298 0.123 48.765179 0.117 51.022984 0.015 55.017864 0.032 59.049248 0.054 59.768738 0.277 59.772144 0.236 61.007278 0.123 62.015102 0.29 63.022923 3.128 64.018166 0.209 65.038567 0.467 68.997124 0.05 72.080765 0.233 74.015091 0.024 75.022903 0.033 81.033478 0.042 85.007263 0.018 86.015083 0.412 87.022903 1.425 88.018158 0.683 88.030762 0.039 89.038544 0.375 90.033813 0.319 91.054253 0.033 100.01815 0.032 102.046417 0.027 103.054176 0.077 103.075211 0.062 104.049446 0.043 112.018173 0.052 112.030815 0.016 113.031296 0.016 113.038567 5.725 113.041161 0.074 113.043404 0.044 114.031525 0.015 114.033813 1.061 114.035851 0.014 114.046425 0.039 115.045464 0.03 115.05423 7.915 115.056252 0.081 115.058044 0.089 115.060417 0.021 116.049469 0.169 117.057274 0.048 118.06514 0.269 127.041672 0.077 128.049545 0.081 128.06218 0.017 129.069946 0.068 130.065125 0.311 131.049179 0.028 132.044434 0.165 132.056992 0.039 132.080734 0.054 134.06012 0.024 138.03389 0.03 139.041763 0.037 139.054352 0.02 140.028397 0.017 140.031784 0.015 140.036346 0.031 140.039795 0.027 140.043091 0.208 140.049484 27.497 140.05191 0.102 140.055786 0.204 140.059875 0.06 140.063049 0.019 140.065048 0.025 140.068985 0.026 140.074936 0.039 141.044662 0.054 141.057312 0.316 141.069901 0.031 142.065186 4.869 142.067825 0.044 142.071213 0.034 142.091217 0.042 143.060547 0.014 143.072968 0.052 144.080963 0.046 146.060165 0.177 149.70134 0.014 149.70993 0.061 149.71376 0.04 149.716278 0.068 149.719086 0.026 149.724335 0.032 149.732895 0.014 156.080841 0.206 157.052246 0.024 157.07605 0.262 158.06012 0.237 159.055405 0.09 159.067993 0.014 160.07579 4.165 160.078857 0.027 165.044907 0.048 166.05278 0.054 166.065323 0.038 167.049713 0.026 167.051987 0.028 167.060532 7.266 167.068863 0.037 167.073242 0.044 167.093536 0.049 168.057159 0.026 168.068466 0.024 168.081039 0.174 169.052597 0.073 169.065048 0.033 169.076141 0.051 170.025726 0.098 170.051529 0.044 170.060196 16.65 170.068192 0.049 170.07103 0.018 170.087387 0.126 170.09436 0.132 170.103928 0.045 170.113602 0.029 171.055557 0.061 173.521576 0.014 173.523514 0.046 173.526093 0.031 181.076233 0.127 183.068085 0.059 183.09201 0.031 184.063293 0.048 184.07608 0.113 185.032181 0.077 185.040131 0.057 185.058563 0.027 185.061295 0.055 185.063538 0.036 185.06601 0.014 185.071121 14.095 185.080658 0.053 185.101135 0.084 185.110184 0.108 193.076248 0.02 194.046753 0.033 195.001038 0.106 195.013367 0.346 195.02179 0.271 195.033218 0.015 195.036102 0.022 195.038773 0.059 195.041763 0.067 195.044891 0.207 195.046982 0.142 195.055405 56.936001 195.061417 0.038 195.063766 0.181 195.065994 0.177 195.068954 0.083 195.071976 0.044 195.075058 0.03 195.077698 0.015 195.088333 0.31 195.097488 0.426 195.109787 0.158 195.121475 0.101 195.144943 0.029 197.071167 0.642 198.054672 0.046 208.087494 0.053 211.086746 0.042 212.05867 0.014 212.07103 0.665 213.066223 0.484 237.064941 0.032 238.074234 0.091 238.959854 0.034 238.976028 0.063 238.992065 0.093 239.00795 0.209 239.024765 0.707 239.037704 0.542 239.05069 0.029 239.055283 0.021 239.060913 1.512 239.063324 0.015 239.067352 0.273 239.070251 0.256 239.076553 0.093 239.081909 100.0 239.09314 0.151 239.095917 0.307 239.099945 0.088 239.104111 0.044 239.108261 0.032 239.12767 0.479 239.139084 0.67 239.155594 0.255 239.172058 0.142 239.187637 0.075 239.204453 0.055 240.08522 0.076 284.044891 0.046 284.066193 0.125 284.083405 0.123 284.111542 0.246 284.140564 17.236 284.215057 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010146211 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146211 SCANS=16487 42.516022 0.032 48.762283 0.123 48.765179 0.117 59.049248 0.054 59.768272 0.277 59.772144 0.236 72.080765 0.233 91.054306 0.033 103.075211 0.062 113.03997 0.036 115.044868 0.03 115.054306 0.983 118.065155 0.269 128.049606 0.081 140.049698 5.371 140.052109 0.097 140.074936 0.039 142.065262 4.82 142.091217 0.042 144.081116 0.046 146.060272 0.177 149.71022 0.061 156.080765 0.086 160.075851 4.165 167.060608 7.266 167.093536 0.049 168.081085 0.174 169.052597 0.073 170.025726 0.098 170.060287 16.65 170.087387 0.126 170.09436 0.132 170.103928 0.045 170.113602 0.029 171.055542 0.061 184.076355 0.113 185.032181 0.077 185.040131 0.057 185.071167 14.095 185.101135 0.084 185.110184 0.108 194.046387 0.033 195.001038 0.106 195.013367 0.346 195.02179 0.271 195.05542 56.936001 195.088333 0.31 195.097488 0.426 195.109787 0.158 195.121475 0.101 195.144943 0.029 197.071243 0.642 198.054672 0.046 208.08786 0.035 211.086731 0.042 212.071106 0.665 213.066238 0.484 237.064331 0.032 238.074387 0.091 238.959854 0.034 238.976028 0.063 238.992065 0.093 239.00795 0.209 239.024765 0.707 239.037674 0.542 239.060776 1.512 239.082031 100.0 239.127655 0.479 239.139084 0.67 239.155594 0.255 239.172058 0.142 239.187637 0.075 239.204453 0.055 240.085266 0.076 284.044891 0.046 284.066193 0.125 284.083405 0.123 284.111542 0.246 284.140564 17.236 284.215057 0.095 END IONS BEGIN IONS TITLE=CCMSLIB00010146212 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146212 SCANS=16488 42.516022 0.056 48.762283 0.216 48.765179 0.205 59.049263 0.081 72.080772 0.409 91.054306 0.057 113.03997 0.063 115.044868 0.052 115.054306 1.726 118.065155 0.472 128.049606 0.142 140.049698 9.433 140.074936 0.069 142.065262 8.465 142.091217 0.074 144.081116 0.08 146.060272 0.311 156.080765 0.151 160.075851 7.314 167.060608 12.762 167.093536 0.086 168.081085 0.305 169.052597 0.128 170.025726 0.173 170.060287 29.243999 170.087387 0.221 170.09436 0.232 170.103928 0.08 170.113602 0.051 171.055542 0.107 184.076355 0.199 185.032181 0.135 185.040131 0.1 185.071167 24.754999 185.101135 0.147 185.110184 0.19 194.046387 0.059 195.001038 0.185 195.013367 0.608 195.02179 0.475 195.055389 100.0 195.088333 0.545 195.097488 0.749 195.109787 0.277 195.121475 0.178 195.144943 0.052 197.071243 1.128 198.054672 0.082 208.08786 0.061 211.086731 0.073 212.071106 1.167 213.066238 0.85 239.082001 23.087 239.138733 0.175 239.154831 0.067 END IONS BEGIN IONS TITLE=CCMSLIB00010146213 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146213 SCANS=16489 59.049236 0.054 59.768353 0.277 59.772198 0.236 72.080742 0.081 103.075371 0.039 140.052048 0.097 167.061157 0.032 170.060455 0.764 185.071259 0.061 195.055771 3.727 237.064331 0.032 238.074356 0.091 238.959854 0.034 238.975571 0.06 238.992386 0.093 239.007675 0.209 239.024796 0.707 239.037354 0.542 239.08197 100.0 239.127594 0.479 239.139099 0.67 239.155396 0.255 239.172089 0.142 239.187378 0.075 239.204361 0.055 240.085342 0.076 284.140411 1.557 END IONS BEGIN IONS TITLE=CCMSLIB00010146214 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146214 SCANS=16490 59.768143 0.224 59.772083 0.247 103.075111 0.078 140.0522 0.08 149.71022 0.077 170.060364 0.102 195.055893 0.464 238.074417 0.072 238.976471 0.08 238.991684 0.099 239.00827 0.233 239.024734 0.727 239.03804 0.627 239.060776 1.914 239.082108 100.0 239.127731 0.44 239.139145 0.636 239.156036 0.238 239.172012 0.139 239.188065 0.059 239.204544 0.066 240.085129 0.049 284.044891 0.058 284.066193 0.159 284.083405 0.156 284.111542 0.311 284.140564 21.816 284.215057 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010146215 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146215 SCANS=16491 42.516022 0.056 48.762283 0.216 48.765179 0.205 59.049263 0.081 72.080772 0.409 91.054306 0.057 113.03997 0.063 115.044868 0.052 115.054329 1.726 118.065155 0.472 128.049606 0.142 140.049698 9.433 140.074936 0.069 142.065262 8.465 142.091217 0.074 144.081116 0.08 146.060272 0.311 156.080765 0.151 160.075851 7.314 167.060608 12.762 167.093536 0.086 168.081085 0.305 169.052597 0.128 170.025726 0.173 170.060287 29.243999 170.087387 0.221 170.09436 0.232 170.103928 0.08 170.113602 0.051 171.055542 0.107 184.076355 0.199 185.032181 0.135 185.040131 0.1 185.071167 24.754999 185.101135 0.147 185.110184 0.19 194.046387 0.059 195.001038 0.185 195.013367 0.608 195.02179 0.475 195.055389 100.0 195.088333 0.545 195.097488 0.749 195.109787 0.277 195.121475 0.178 195.144943 0.052 197.071243 1.128 198.054672 0.082 208.08786 0.061 211.086731 0.073 212.071106 1.167 213.066238 0.85 239.082001 23.087 239.138733 0.175 239.154831 0.067 END IONS BEGIN IONS TITLE=CCMSLIB00010146216 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146216 SCANS=16492 59.049236 0.054 59.768353 0.277 59.772198 0.236 72.080742 0.081 103.075371 0.039 140.052048 0.097 167.061157 0.032 170.060455 0.764 185.071259 0.061 195.055786 3.727 237.064331 0.032 238.074356 0.091 238.959854 0.034 238.975571 0.06 238.992386 0.093 239.007675 0.209 239.024796 0.707 239.037354 0.542 239.08197 100.0 239.127594 0.479 239.139099 0.67 239.155396 0.255 239.172089 0.142 239.187378 0.075 239.204361 0.055 240.085342 0.076 284.140411 1.557 END IONS BEGIN IONS TITLE=CCMSLIB00010146217 PEPMASS=284.139 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=MCE-DRUG NAME=Amonafide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146217 SCANS=16493 59.768143 0.224 59.772083 0.247 103.075111 0.078 140.0522 0.08 149.71022 0.077 170.060364 0.102 195.055893 0.464 238.074417 0.072 238.976471 0.08 238.991684 0.099 239.00827 0.233 239.024734 0.727 239.03804 0.627 239.060776 1.914 239.082123 100.0 239.127731 0.44 239.139145 0.636 239.156036 0.238 239.172012 0.139 239.188065 0.059 239.204544 0.066 240.085129 0.049 284.044891 0.058 284.066193 0.159 284.083405 0.156 284.111542 0.311 284.140594 21.816 284.215057 0.121 END IONS BEGIN IONS TITLE=CCMSLIB00010146218 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=MCE-DRUG NAME=trimetrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NCc2c(C)c3c(cc2)nc(N)nc3N)cc(OC)c1OC INCHI=InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) INCHIAUX=NOYPYLRCIDNJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146218 SCANS=16494 41.130779 0.212 41.132919 0.139 42.033878 0.09 42.517971 0.074 43.029175 1.613 46.774326 0.243 50.015182 0.057 51.022968 1.287 52.018219 0.079 53.038609 0.223 54.033875 0.075 62.015095 0.151 63.022919 2.268 64.018173 0.188 65.038559 1.601 66.046417 0.047 67.029053 0.068 67.041649 0.157 68.049454 0.197 75.022896 2.895 76.018158 0.13 76.030731 0.067 77.002174 0.062 77.038551 0.844 78.033821 0.34 78.046379 0.247 79.041672 0.065 79.054222 0.053 80.049454 0.109 81.033447 0.093 88.018135 0.069 88.030678 0.222 89.038544 6.235 89.041702 0.055 90.033806 0.557 90.046356 0.25 91.041618 0.241 91.054222 6.428 91.056763 0.06 92.049461 0.438 93.044731 0.353 93.057281 0.147 95.049126 2.446 96.044373 0.116 98.015045 0.057 99.022903 0.283 100.018127 0.496 101.038567 0.636 102.033798 0.458 102.046394 0.915 103.02903 0.091 103.041626 0.365 103.054207 0.255 104.049461 0.453 105.044724 0.747 105.057304 0.195 106.065155 0.156 108.04438 0.043 109.064812 0.081 110.023598 0.044 110.060066 0.069 114.033798 0.296 115.041611 0.446 116.036873 0.047 116.049477 8.448 116.051544 0.072 116.054276 0.07 117.044716 0.5 117.057281 2.07 118.040077 0.052 118.052528 0.516 118.062698 0.046 118.065125 3.95 119.049149 1.174 119.060387 0.839 119.07299 0.156 120.044365 0.287 126.033798 0.342 127.02916 0.046 127.041641 0.3 128.03688 0.147 128.049484 3.412 128.051819 0.038 129.044724 1.41 129.057297 0.73 130.039993 0.606 130.052582 0.186 130.065155 0.043 131.06041 1.958 132.055634 0.273 133.052261 0.063 133.076065 0.056 134.060059 1.519 135.055283 0.178 138.055023 0.051 140.07074 0.069 141.044739 0.109 142.040207 0.042 142.052582 1.458 143.057053 0.047 143.06041 6.095 143.066971 0.048 144.044388 0.21 144.055649 0.483 144.068268 0.451 145.063538 0.258 145.069351 0.115 145.076035 17.028 145.07869 0.23 145.082779 0.126 146.060074 0.651 146.071259 0.062 146.079041 0.039 146.083878 3.649 149.713028 0.071 149.71637 0.151 149.718628 0.095 153.044739 1.474 153.078354 0.079 154.039948 0.375 156.055618 0.12 158.071213 0.047 159.055359 0.143 159.06662 0.608 159.079163 0.051 160.086929 0.133 161.071045 0.378 161.094955 0.131 168.055786 0.111 168.06543 0.163 169.063553 0.363 169.073471 0.055 170.060364 0.094 170.062759 0.253 170.066956 0.045 170.071365 36.223999 170.07991 0.249 170.082382 0.09 170.084702 0.049 171.055405 0.721 171.066605 0.185 171.074707 0.117 171.07933 0.166 172.050705 0.065 172.074463 0.879 173.058472 0.045 173.082443 0.226 173.520615 0.127 173.523804 0.134 173.526215 0.09 184.096909 0.071 185.082291 0.278 186.066269 0.071 186.090179 0.205 187.058441 0.218 187.071289 0.054 187.076645 0.073 187.079361 0.052 187.082306 0.151 187.085144 0.34 187.087967 0.551 187.090042 0.497 187.097916 100.0 187.105652 0.457 187.10788 0.704 187.110733 0.148 187.113419 0.122 187.116348 0.122 187.118912 0.041 187.137848 0.301 188.082031 4.39 188.095642 0.054 188.101425 0.279 188.105774 6.31 370.187073 10.284 END IONS BEGIN IONS TITLE=CCMSLIB00010146219 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=MCE-DRUG NAME=trimetrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NCc2c(C)c3c(cc2)nc(N)nc3N)cc(OC)c1OC INCHI=InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) INCHIAUX=NOYPYLRCIDNJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146219 SCANS=16495 41.130779 0.494 41.132919 0.326 46.77301 0.234 46.775524 0.229 116.049538 0.234 131.060425 0.738 143.060501 0.56 145.076096 7.969 146.083908 8.52 159.066833 0.332 161.095032 0.305 168.065338 0.328 170.071472 17.045 171.079361 0.388 172.074509 0.547 173.08255 0.528 173.520615 0.296 173.525558 0.278 187.058441 0.508 187.097961 100.0 187.137848 0.703 188.082733 2.504 188.105728 14.735 370.187073 24.013 END IONS BEGIN IONS TITLE=CCMSLIB00010146220 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=MCE-DRUG NAME=trimetrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NCc2c(C)c3c(cc2)nc(N)nc3N)cc(OC)c1OC INCHI=InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) INCHIAUX=NOYPYLRCIDNJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146220 SCANS=16496 116.049538 0.345 131.060425 1.087 143.060501 0.824 145.076096 11.726 146.083908 12.537 159.066833 0.488 161.095032 0.449 168.065338 0.482 170.071472 25.082001 171.079361 0.571 172.074509 0.805 173.08255 0.777 187.058777 0.585 187.098099 100.0 188.082733 3.684 188.10582 21.681 END IONS BEGIN IONS TITLE=CCMSLIB00010146221 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=MCE-DRUG NAME=trimetrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NCc2c(C)c3c(cc2)nc(N)nc3N)cc(OC)c1OC INCHI=InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) INCHIAUX=NOYPYLRCIDNJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146221 SCANS=16497 46.77301 0.234 46.775524 0.229 173.520615 0.296 187.058182 0.508 187.097961 100.0 187.137955 0.703 188.105652 7.727 370.187592 4.853 END IONS BEGIN IONS TITLE=CCMSLIB00010146222 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=MCE-DRUG NAME=trimetrexate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NCc2c(C)c3c(cc2)nc(N)nc3N)cc(OC)c1OC INCHI=InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) INCHIAUX=NOYPYLRCIDNJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146222 SCANS=16498 41.130779 1.032 41.132919 0.68 173.525558 0.58 187.097794 100.0 187.137619 0.711 188.105194 3.005 370.186981 50.141998 END IONS BEGIN IONS TITLE=CCMSLIB00010146223 PEPMASS=405.097 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=MCE-DRUG NAME=VX-702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146223 SCANS=16499 40.231224 1.771 40.233395 1.422 44.013226 0.725 45.00964 1.024 70.028717 1.0 75.02285 1.08 84.04435 0.441 93.013466 0.554 95.012711 0.979 98.015076 1.043 99.022858 0.586 100.018105 0.69 101.002144 2.055 101.019722 0.731 112.039322 0.393 113.038559 1.12 114.027512 0.525 117.013435 0.993 122.015076 3.9 123.022865 5.753 124.018112 2.23 127.035378 0.361 128.030655 1.986 129.038498 0.588 131.02919 0.471 133.044754 1.281 137.034546 0.401 140.030685 3.868 140.049545 2.665 141.014709 4.313 143.029099 7.209 144.02446 0.429 148.03064 0.452 149.702789 1.071 149.70871 0.677 149.710922 0.646 149.713287 1.682 149.716431 2.793 149.719025 1.559 149.720688 0.591 149.724289 0.579 149.726349 0.685 150.033783 1.41 151.031754 0.38 151.035416 19.240999 153.051102 0.519 154.04628 0.944 155.041641 0.615 158.040085 14.926 161.039597 1.758 162.027527 1.58 163.035507 3.318 164.030594 1.111 165.014908 0.61 166.046432 2.199 168.044464 1.47 169.032333 0.384 170.040131 1.834 171.03537 0.477 171.047989 1.331 173.519775 1.136 173.521881 0.829 173.523804 1.327 173.526611 0.633 176.031113 1.409 178.040161 0.537 178.046539 21.441 178.064667 0.819 180.062393 0.612 181.046066 6.365 181.057327 1.72 181.060013 1.774 182.041397 3.088 185.051147 36.327 185.056137 0.423 188.050888 11.679 189.038635 4.988 190.046509 100.0 191.030212 0.408 191.041687 11.769 196.056625 0.809 198.046524 3.344 199.04184 0.389 200.06218 0.63 201.045898 0.946 203.041718 2.079 203.061813 7.407 205.057602 9.987 206.041534 10.035 207.073029 0.421 208.057236 12.171 213.046219 32.771 215.042206 1.676 216.025742 0.899 221.052536 1.172 223.035873 0.619 223.068008 0.533 228.024338 0.454 230.040344 1.502 231.056824 22.996 233.052429 15.202 234.036377 11.31 248.030853 0.69 248.063568 0.913 249.038895 0.409 249.047913 0.97 250.046494 2.291 251.06282 34.263 252.055603 0.411 254.071106 0.474 255.035324 0.717 256.042816 0.417 257.051086 1.806 258.05896 0.513 270.052673 0.616 274.07785 0.649 277.058075 1.046 294.084167 0.602 296.057373 0.647 297.063843 2.314 298.071564 0.353 299.079315 1.579 301.064819 0.411 302.072662 1.11 304.068451 1.207 317.07019 6.28 319.085754 2.462 322.07901 7.036 324.074951 1.063 325.056976 0.657 342.08493 32.521999 345.064728 11.153 362.090912 91.459999 368.063812 0.984 388.070435 15.734 405.097076 53.375 END IONS BEGIN IONS TITLE=CCMSLIB00010146224 PEPMASS=405.097 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=MCE-DRUG NAME=VX-702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146224 SCANS=16500 40.231224 1.771 40.233395 1.422 44.013268 0.725 45.00964 1.024 128.030716 1.986 140.030884 2.125 140.049805 1.415 141.014786 4.313 149.702789 1.071 149.71785 1.736 151.035568 16.535 155.041641 0.615 158.040298 7.843 161.039276 0.608 163.035812 2.425 164.030548 1.111 166.046539 1.156 170.0401 1.212 171.04805 1.331 173.519775 1.136 173.523666 1.258 176.03157 1.372 178.046692 21.441 178.064667 0.819 180.062393 0.612 181.046127 6.365 181.060013 1.774 182.041504 3.088 185.051346 30.094999 188.051041 11.679 189.03891 3.558 190.046585 100.0 191.04184 11.769 196.056625 0.809 198.046661 3.344 200.062149 0.63 201.045868 0.946 203.041718 2.079 203.062027 6.733 205.057693 9.987 206.041687 10.035 208.057297 12.171 213.046341 32.771 215.042465 1.676 216.025848 0.899 221.052795 1.172 231.057022 22.996 233.052536 15.202 234.036728 7.825 248.063644 0.913 249.047913 0.97 251.062927 30.07 277.058289 0.909 296.057373 0.647 297.063965 2.314 299.079376 1.579 302.072784 1.11 304.068726 1.207 317.070312 6.28 319.085907 2.462 322.079102 7.036 324.075043 1.063 325.056976 0.657 342.084991 32.521999 345.06488 11.153 362.090912 91.459999 368.063812 0.984 388.070679 15.734 405.097076 53.375 END IONS BEGIN IONS TITLE=CCMSLIB00010146225 PEPMASS=405.097 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=MCE-DRUG NAME=VX-702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146225 SCANS=16501 44.013268 0.725 128.030716 1.986 140.030884 2.125 140.049805 1.415 141.014786 4.313 151.035568 16.535 155.041641 0.615 158.040298 7.843 161.039276 0.608 163.035812 2.425 164.030548 1.111 166.046539 1.156 170.0401 1.212 171.04805 1.331 173.524612 1.258 176.03157 1.372 178.046692 21.441 178.064667 0.819 180.062393 0.612 181.046127 6.365 181.060013 1.774 182.041504 3.088 185.051346 30.094999 188.051041 11.679 189.03891 3.558 190.046616 100.0 191.04184 11.769 196.056625 0.809 198.046661 3.344 200.062149 0.63 201.045868 0.946 203.041718 2.079 203.062027 6.733 205.057693 9.987 206.041687 10.035 208.057297 12.171 213.046341 32.771 215.042465 1.676 216.025848 0.899 221.052795 1.172 231.057083 22.996 233.052689 8.82 234.036728 7.825 248.063644 0.913 249.047913 0.97 251.0634 3.568 277.058289 0.909 296.057373 0.647 297.063965 2.314 299.079376 1.579 302.072784 1.11 304.068726 1.207 317.070312 6.28 319.085907 2.462 322.079102 7.036 324.075043 1.063 325.056976 0.657 342.085083 32.521999 345.064941 11.153 362.090851 1.922 368.063812 0.984 END IONS BEGIN IONS TITLE=CCMSLIB00010146226 PEPMASS=405.097 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=MCE-DRUG NAME=VX-702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146226 SCANS=16502 40.231213 1.937 40.233395 1.555 173.519775 1.242 190.046463 26.535 208.057266 1.211 231.05542 0.95 233.052383 16.621 251.062881 32.877998 342.084808 14.086 345.064758 4.814 362.090881 100.0 388.070648 17.202999 405.096985 11.815 END IONS BEGIN IONS TITLE=CCMSLIB00010146227 PEPMASS=405.097 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=MCE-DRUG NAME=VX-702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146227 SCANS=16503 40.231247 1.981 45.00964 1.918 149.702789 2.007 149.71785 3.253 173.522644 2.172 190.046753 4.037 233.052811 5.336 251.062912 31.231001 342.084961 1.526 362.090973 72.709 388.070709 14.034 405.097107 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146233 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146233 SCANS=16509 41.038689 0.548 42.033871 0.273 43.054359 0.326 44.049557 0.025 53.01347 0.025 53.038635 0.028 54.01012 0.013 54.033871 0.014 55.042259 0.029 55.054245 0.705 56.049461 4.573 56.052349 0.068 57.06987 0.067 61.010788 0.032 62.01833 0.028 65.038589 0.056 67.054153 0.341 68.049484 0.053 68.800545 0.033 68.80484 0.041 69.057289 0.072 69.069778 0.027 70.065056 0.254 72.080635 0.052 79.021011 0.179 79.054207 0.035 82.065063 0.193 83.073212 0.07 84.08065 16.934 84.083107 0.131 84.086327 0.385 84.089478 0.254 84.092232 0.172 84.095917 0.067 92.961861 0.027 95.04911 0.073 96.08078 0.029 98.096329 5.408 98.099236 0.019 98.103142 0.071 98.107834 0.082 103.054161 0.027 105.069733 0.109 106.065109 0.09 107.049072 0.055 107.072876 0.107 117.05658 0.033 122.096443 0.06 123.080528 0.095 123.938362 0.056 124.112122 0.187 126.105507 0.464 126.111298 0.015 126.115959 0.209 126.122169 0.12 126.127541 100.0 126.129807 0.178 126.132034 0.201 126.136551 1.513 126.144295 1.058 126.147087 0.014 126.149208 0.8 126.155762 0.353 126.161804 0.174 126.168053 0.1 126.174446 0.078 126.186493 0.028 127.131172 0.035 132.080719 0.122 134.023743 0.03 135.043961 0.228 149.715179 0.057 149.716949 0.055 149.718765 0.032 150.067551 0.342 150.091354 0.613 153.950302 0.03 157.010208 0.027 164.027039 0.031 170.976105 0.09 171.537949 0.061 173.524033 0.037 173.529343 0.029 180.543121 0.07 194.991119 0.072 196.986084 0.064 207.089462 0.195 267.042511 0.031 275.141968 0.135 275.155975 0.098 275.212463 19.787001 275.268402 0.107 275.282928 0.133 275.303314 0.052 END IONS BEGIN IONS TITLE=CCMSLIB00010146234 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146234 SCANS=16510 41.038746 0.281 42.033817 0.169 43.05444 0.239 55.042259 0.029 55.05415 0.207 56.049385 2.883 56.052589 0.068 57.069782 0.038 61.010788 0.032 62.01833 0.028 67.054062 0.29 68.800545 0.033 68.80484 0.041 69.069695 0.027 70.06498 0.254 72.080589 0.052 79.021011 0.179 82.065018 0.193 83.07338 0.07 84.080597 16.934 84.086372 0.385 84.089478 0.254 84.092232 0.172 84.095917 0.067 92.961861 0.027 98.096291 5.408 98.103142 0.071 98.107834 0.082 103.054161 0.027 105.069649 0.109 107.072845 0.107 117.056259 0.033 122.096443 0.06 123.080544 0.095 123.938362 0.056 124.112129 0.187 126.105507 0.464 126.115784 0.209 126.12751 100.0 126.136642 1.513 126.144333 1.058 126.149208 0.8 126.155762 0.353 126.161804 0.174 126.168053 0.1 126.174446 0.078 126.186493 0.028 127.131172 0.035 132.080704 0.122 134.023743 0.03 135.043961 0.228 150.067566 0.342 150.091354 0.613 153.950302 0.03 157.010208 0.027 164.027039 0.031 170.976105 0.09 171.537949 0.061 173.529343 0.029 180.543121 0.07 194.991119 0.072 196.986084 0.064 207.089462 0.195 267.042511 0.031 275.141968 0.135 275.155975 0.098 275.212463 19.787001 275.268402 0.107 275.282928 0.133 275.303314 0.052 END IONS BEGIN IONS TITLE=CCMSLIB00010146235 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146235 SCANS=16511 41.038601 0.361 42.033817 0.217 43.054279 0.306 55.05415 0.266 56.049377 3.696 56.052589 0.087 57.069782 0.049 61.010788 0.041 67.054062 0.372 69.069695 0.034 70.06498 0.326 72.080589 0.066 79.021004 0.148 82.065018 0.247 83.073158 0.089 84.080597 21.712999 84.086372 0.493 84.089478 0.326 84.092232 0.22 84.095917 0.086 92.961861 0.035 98.096291 6.934 98.103142 0.091 98.107834 0.105 103.054161 0.035 105.069649 0.14 107.072845 0.137 117.056259 0.042 122.096443 0.077 123.080544 0.122 123.938362 0.072 124.112129 0.24 126.115883 0.181 126.127548 100.0 126.136726 1.452 126.144272 0.966 126.149338 0.768 126.15583 0.326 126.16198 0.191 126.168114 0.117 126.174255 0.055 126.186493 0.036 132.080704 0.156 134.023743 0.039 135.043961 0.292 150.067535 0.233 150.091324 0.261 157.010208 0.035 267.042511 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010146236 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146236 SCANS=16512 41.039215 0.059 43.054832 0.068 55.042259 0.029 56.049641 0.069 62.01833 0.028 79.021095 0.179 83.073631 0.036 84.080688 0.546 98.096336 0.264 126.105507 0.464 126.127563 100.0 126.136299 1.513 126.14444 0.817 126.149414 0.8 126.155853 0.353 126.161781 0.174 126.168015 0.084 126.174576 0.078 127.131172 0.035 150.067642 0.342 150.091461 0.613 153.950302 0.03 164.027039 0.031 170.976242 0.09 194.991272 0.045 196.984787 0.029 207.089966 0.065 275.21286 2.73 END IONS BEGIN IONS TITLE=CCMSLIB00010146237 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146237 SCANS=16513 41.039074 0.054 43.054722 0.056 68.800545 0.045 68.80484 0.056 79.02092 0.225 83.073563 0.051 84.080612 0.147 98.096313 0.07 126.115715 0.283 126.127388 100.0 126.137169 1.088 126.144302 1.434 126.148842 0.887 126.155594 0.379 126.161636 0.189 126.16803 0.136 126.174393 0.051 150.067398 0.187 150.091171 0.481 170.975922 0.083 171.537949 0.083 173.529343 0.04 180.543121 0.094 194.991013 0.098 196.986679 0.087 207.089294 0.265 275.141968 0.182 275.155975 0.132 275.212402 26.813999 275.268402 0.145 275.282928 0.181 275.303314 0.071 END IONS BEGIN IONS TITLE=CCMSLIB00010146238 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146238 SCANS=16514 41.038601 0.361 42.033817 0.217 43.054279 0.306 55.05415 0.266 56.049377 3.696 56.052589 0.087 56.054268 0.072 57.069782 0.049 61.010788 0.041 67.054062 0.372 69.069695 0.034 70.06498 0.326 72.080589 0.066 79.021004 0.148 82.065018 0.247 83.073158 0.089 84.080597 21.712999 84.086372 0.493 84.089478 0.326 84.092232 0.22 84.095917 0.086 92.961861 0.035 98.096291 6.934 98.103142 0.091 98.107834 0.105 103.054161 0.035 105.069649 0.14 107.072845 0.137 117.056259 0.042 122.096443 0.077 123.080544 0.122 123.938362 0.072 124.112129 0.24 126.115883 0.181 126.127548 100.0 126.136726 1.452 126.144272 0.966 126.149338 0.768 126.15583 0.326 126.16198 0.191 126.168114 0.117 126.174255 0.055 126.186493 0.036 132.080704 0.156 134.023743 0.039 135.043961 0.292 150.067535 0.233 150.091324 0.261 157.010208 0.035 267.042511 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010146239 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146239 SCANS=16515 41.039215 0.059 43.054832 0.068 55.042259 0.029 56.049641 0.069 62.01833 0.028 79.021095 0.179 83.073631 0.036 84.080688 0.546 98.096336 0.264 126.105507 0.464 126.127563 100.0 126.136299 1.513 126.14444 0.817 126.149414 0.8 126.155853 0.353 126.161781 0.174 126.168015 0.084 126.174576 0.078 127.131172 0.035 150.067642 0.342 150.091461 0.613 153.950302 0.03 164.027039 0.031 170.976242 0.09 194.991272 0.045 196.984787 0.029 207.089966 0.065 275.21286 2.73 END IONS BEGIN IONS TITLE=CCMSLIB00010146240 PEPMASS=275.212 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=MCE-DRUG NAME=Ropivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 INCHIAUX=ZKMNUMMKYBVTFN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146240 SCANS=16516 41.039074 0.054 43.054722 0.056 68.800545 0.045 68.80484 0.056 79.02092 0.225 83.073563 0.051 84.080612 0.147 98.096313 0.07 126.115715 0.283 126.127388 100.0 126.1371 1.088 126.144302 1.434 126.148842 0.887 126.155594 0.379 126.161636 0.189 126.16803 0.136 126.174393 0.051 150.067398 0.187 150.091171 0.481 170.975922 0.083 171.537949 0.083 180.543121 0.094 194.991013 0.098 196.986679 0.087 207.089294 0.265 275.141968 0.182 275.155975 0.132 275.212402 26.813999 275.268402 0.145 275.282928 0.181 275.303314 0.071 END IONS BEGIN IONS TITLE=CCMSLIB00010146241 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146241 SCANS=16517 41.038605 0.955 42.033894 2.103 43.017918 0.201 44.049534 0.236 46.065178 6.835 50.015171 0.163 51.022968 8.35 51.537971 0.198 53.038616 2.542 55.017864 0.505 55.054264 0.166 57.06987 6.66 58.065125 9.966 63.022923 0.211 65.038567 2.961 66.046402 0.32 67.05423 0.163 72.044395 0.226 72.080757 0.257 74.060013 0.254 76.030846 0.113 77.038536 4.928 78.046371 0.82 79.054184 4.665 81.033501 0.212 86.060051 0.357 89.038605 0.406 90.04641 0.158 91.054184 9.334 93.069817 11.785 94.04129 0.781 95.049118 19.646 95.052322 0.276 95.085533 0.308 102.046387 0.601 103.054192 9.424 103.086639 2.956 104.062042 0.112 105.044708 3.02 105.069855 22.969999 105.073273 0.327 106.065056 0.149 107.049149 0.95 107.072968 0.119 107.085503 0.219 108.056984 0.733 109.064941 0.117 115.054222 1.645 115.086662 8.654 117.057236 1.572 117.069901 0.139 118.041298 0.108 118.065102 0.248 119.049133 0.115 119.085518 0.892 120.044441 0.117 121.059578 0.203 121.064774 72.663002 121.066963 0.634 121.069901 0.38 121.073334 1.049 121.085236 0.632 122.072586 0.16 122.096542 0.148 123.080444 3.101 128.062042 0.158 130.06517 0.1 131.049271 0.157 132.057037 0.162 132.080826 1.103 133.064835 14.32 133.067154 0.177 133.075882 0.118 134.060059 0.427 135.067963 0.657 135.08049 1.914 147.080597 0.733 149.023453 0.201 149.083481 0.617 149.713257 0.228 149.715912 0.425 149.718384 0.155 150.091431 4.103 161.096039 0.104 165.127884 0.311 173.519196 0.27 173.523758 0.25 177.12764 19.167999 179.14328 0.265 189.127518 0.873 206.108429 0.537 206.142563 0.474 206.145004 0.38 206.154175 100.0 206.163071 0.562 206.165482 0.746 206.1689 0.324 206.199005 0.286 279.207214 27.858 END IONS BEGIN IONS TITLE=CCMSLIB00010146242 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146242 SCANS=16518 41.038559 1.178 42.033863 1.054 46.065178 8.428 55.017818 0.327 57.069817 7.289 58.065079 6.415 74.060013 0.313 77.038467 1.526 79.054054 0.848 91.054115 6.93 93.06974 14.532 95.048973 3.642 103.054131 8.482 103.086639 3.645 105.044647 0.653 105.069809 12.686 107.049187 1.031 107.085533 0.264 115.08667 10.671 117.056923 0.348 119.085503 0.524 121.064774 89.599998 121.073334 1.294 121.085236 0.78 123.080467 1.384 132.080948 0.725 133.06488 7.028 135.068115 0.339 135.080566 1.407 147.080795 0.688 149.023453 0.247 149.083313 0.423 150.091507 3.124 165.127884 0.384 173.519196 0.333 173.523361 0.267 177.127701 23.636 189.127518 0.58 206.108429 0.662 206.154282 100.0 206.199005 0.353 279.207214 34.351002 END IONS BEGIN IONS TITLE=CCMSLIB00010146243 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146243 SCANS=16519 41.038559 1.315 42.033806 1.176 46.065071 6.182 55.017818 0.365 57.069767 8.135 58.065014 7.159 74.060013 0.35 77.038467 1.703 79.054054 0.946 91.054115 7.735 93.069733 16.219 95.048973 4.065 103.054131 9.466 105.044647 0.729 105.069794 14.158 107.049026 1.15 107.085533 0.295 115.086609 0.539 117.056923 0.389 119.085503 0.584 121.064728 100.0 121.073334 1.444 121.085236 0.87 123.080376 1.545 132.080841 0.809 133.064819 7.844 135.068115 0.378 135.08049 1.571 147.081161 0.337 149.083313 0.472 150.091415 2.16 177.127853 3.022 206.154312 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010146244 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146244 SCANS=16520 42.033997 0.462 46.065231 8.428 57.06995 2.534 58.065182 3.571 93.069977 0.335 103.086662 2.315 105.070015 0.77 107.049484 0.534 115.0867 10.671 121.064896 35.236 123.080605 0.877 132.081085 0.517 133.064987 4.26 135.080643 1.36 147.080643 0.688 149.023453 0.247 150.091583 3.124 165.128235 0.281 173.523361 0.267 177.127731 23.636 189.127518 0.58 206.108429 0.662 206.154343 100.0 279.207458 5.741 END IONS BEGIN IONS TITLE=CCMSLIB00010146245 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146245 SCANS=16521 46.065205 8.061 57.069881 0.634 58.065155 1.48 103.086624 5.212 115.086639 14.373 121.064819 10.398 133.064804 0.465 150.091507 0.775 165.127625 0.549 173.519196 0.476 177.127609 14.473 206.154205 100.0 206.199005 0.505 279.207184 49.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010146246 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146246 SCANS=16522 41.038559 1.315 42.033806 1.176 46.065071 6.182 55.017818 0.365 57.069775 8.135 58.065018 7.159 74.060013 0.35 77.038467 1.703 79.054054 0.946 91.054115 7.735 93.06974 16.219 95.048996 4.065 103.054131 9.466 105.044647 0.729 105.069794 14.158 107.049026 1.15 107.085533 0.295 115.086609 0.539 117.056923 0.389 119.085503 0.584 121.064728 100.0 121.073334 1.444 121.085236 0.87 123.080444 1.545 132.080841 0.809 133.064819 7.844 135.068115 0.378 135.08049 1.571 147.081161 0.337 149.083313 0.472 150.091385 2.16 177.127853 3.022 206.154312 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010146247 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146247 SCANS=16523 42.033997 0.462 46.065262 8.428 57.069996 2.534 58.065231 3.571 93.069977 0.335 103.086731 2.315 105.070015 0.77 107.049484 0.534 115.086754 10.671 121.064957 35.236 123.080605 0.877 132.081085 0.517 133.065033 4.26 135.080643 1.36 147.080643 0.688 150.091599 3.124 165.128235 0.281 177.127792 23.636 189.127518 0.58 206.108429 0.662 206.154388 100.0 279.207489 5.741 END IONS BEGIN IONS TITLE=CCMSLIB00010146248 PEPMASS=279.207 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=MCE-DRUG NAME=Evenamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146248 SCANS=16524 46.065205 8.061 57.069881 0.634 58.065155 1.48 103.086632 5.212 115.086647 14.373 121.064819 10.398 133.064804 0.465 150.091507 0.775 165.127625 0.549 173.519196 0.476 177.127609 14.473 206.15419 100.0 206.199005 0.505 279.207184 49.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010146249 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146249 SCANS=16525 42.033894 0.283 42.500107 0.194 42.509026 0.093 44.013172 0.105 49.508617 0.236 50.01516 1.524 51.022972 15.945 52.018219 2.182 52.030792 1.068 53.038666 0.129 54.033859 0.278 56.0495 0.313 57.013542 0.332 59.029221 0.152 60.984043 0.113 61.979202 0.521 63.022938 0.305 63.994854 0.131 65.026009 0.086 65.038567 0.967 66.04641 0.159 67.041649 0.103 68.013069 0.082 72.98394 2.256 74.06002 0.145 77.038574 0.325 78.033806 8.585 78.035851 0.148 79.017807 1.467 79.041641 0.413 79.054207 1.644 80.013069 8.158 80.01519 0.144 80.049454 0.825 80.062019 0.152 81.057297 0.299 83.029114 0.785 86.99958 11.771 87.002266 0.2 89.038559 1.688 90.033829 0.579 90.046402 1.656 91.041771 0.07 91.054237 0.223 92.049461 0.386 93.05732 0.099 95.049126 1.264 96.04438 0.29 98.02372 0.129 98.059891 0.594 98.999603 0.317 104.049507 0.1 105.04483 0.184 106.028748 7.43 106.065125 9.149 107.036583 0.13 107.049149 0.544 107.072952 2.51 108.044418 0.128 108.056892 0.07 109.044655 9.578 109.052231 0.479 110.060051 0.788 113.00267 0.198 114.002983 0.093 114.005432 0.238 114.008034 0.215 114.010498 90.200996 114.012558 0.697 114.01429 0.95 114.019249 0.108 114.024727 0.12 114.994476 0.125 116.049484 0.457 117.057304 6.616 117.059685 0.115 118.041336 0.267 120.044418 0.754 125.015266 0.869 126.010536 0.164 127.018265 0.097 128.997604 0.178 133.052216 0.184 134.060059 2.068 135.061737 0.121 135.064789 0.099 135.067886 19.982 135.073929 0.14 140.026154 0.257 140.997589 0.118 141.998871 0.207 142.005463 25.704 142.012009 0.132 142.041779 0.509 143.081558 0.762 144.021164 0.281 146.060089 0.126 149.712646 0.174 149.715683 0.398 149.718567 0.131 149.725388 0.135 151.018433 0.148 152.026184 1.436 153.010391 0.138 156.021011 0.306 160.016174 0.378 162.055023 3.431 162.994568 0.398 163.062958 0.15 168.021271 0.126 169.028992 1.05 169.966156 0.378 169.973083 0.245 169.986877 0.128 169.989426 0.187 169.992279 0.783 170.000458 87.617996 170.006989 0.215 170.008804 0.637 170.01152 0.239 170.013733 0.102 170.026077 0.093 170.028809 0.344 170.036789 44.032001 170.045303 0.328 170.047943 0.116 172.016388 0.195 173.518524 0.194 173.521851 0.331 173.524673 0.342 173.526855 0.141 173.533859 0.197 180.02124 8.885 188.010925 0.189 197.988815 0.682 197.997803 0.516 198.014633 0.153 198.018021 0.212 198.020859 0.567 198.023224 0.612 198.031815 100.0 198.042465 0.561 198.045807 0.149 198.066223 0.469 198.074631 0.636 198.086884 0.22 208.113586 0.244 422.164795 4.695 END IONS BEGIN IONS TITLE=CCMSLIB00010146250 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146250 SCANS=16526 49.508991 0.236 83.029007 0.275 98.059753 0.594 106.064972 0.646 107.072853 0.601 109.044624 9.578 114.010361 2.405 117.057098 0.188 134.05986 0.941 135.067764 10.221 142.005402 2.747 142.041565 0.456 143.081573 0.762 144.021164 0.187 152.02594 0.639 156.020905 0.302 162.054962 2.189 169.028473 0.377 169.966156 0.378 169.973083 0.245 170.000504 50.158001 170.036758 22.431999 173.518524 0.194 173.521912 0.331 173.525665 0.289 173.533859 0.197 180.021301 3.474 197.988815 0.682 197.997803 0.516 198.03186 100.0 198.066223 0.469 198.074631 0.636 198.086884 0.22 208.113586 0.244 422.164795 4.695 END IONS BEGIN IONS TITLE=CCMSLIB00010146251 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146251 SCANS=16527 83.029007 0.549 98.059753 1.184 106.064972 1.289 107.072853 1.198 109.04464 19.097 114.010361 4.796 117.057098 0.374 134.05986 1.877 135.067764 20.377001 142.005402 5.476 142.041565 0.91 143.081757 0.439 144.021164 0.372 152.02594 1.274 156.020905 0.603 162.055023 4.364 169.028473 0.752 169.966156 0.753 169.973083 0.488 170.000488 100.0 170.036728 44.723 173.518524 0.387 173.521271 0.661 180.021286 6.927 198.031891 34.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010146252 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146252 SCANS=16528 49.508991 0.236 109.044502 1.265 135.067398 0.249 143.081528 0.762 162.054367 0.251 170.000702 1.958 170.03688 4.274 173.522156 0.294 173.533859 0.197 180.021454 0.338 197.989029 0.682 197.997986 0.516 198.031906 100.0 198.066223 0.469 198.074951 0.636 198.086975 0.22 208.113678 0.244 422.168304 0.357 END IONS BEGIN IONS TITLE=CCMSLIB00010146253 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146253 SCANS=16529 109.044693 0.257 143.081573 0.759 170.001068 0.353 170.036636 0.728 173.52243 0.343 173.525665 0.367 197.988556 0.71 197.997452 0.358 198.031799 100.0 198.074295 0.744 198.086792 0.272 208.11348 0.25 422.16452 5.964 END IONS BEGIN IONS TITLE=CCMSLIB00010146254 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146254 SCANS=16530 83.029007 0.549 98.059776 1.184 106.064972 1.289 107.072853 1.198 109.044632 19.097 114.010345 4.796 117.057098 0.374 134.059891 1.877 135.067764 20.377001 142.005386 5.476 142.041565 0.91 143.081757 0.439 144.021164 0.372 152.02594 1.274 156.020905 0.603 162.055008 4.364 169.028473 0.752 169.966156 0.753 169.973083 0.488 170.000473 100.0 170.036713 44.723 173.518524 0.387 180.021271 6.927 198.031876 34.216999 END IONS BEGIN IONS TITLE=CCMSLIB00010146255 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146255 SCANS=16531 49.508991 0.236 109.044464 1.265 135.067398 0.249 143.081558 0.762 162.054367 0.251 170.000702 1.958 170.036911 4.274 173.533859 0.197 180.021454 0.338 197.989029 0.682 197.997986 0.516 198.031921 100.0 198.066223 0.469 198.075104 0.636 198.086975 0.22 208.113678 0.244 422.168304 0.357 END IONS BEGIN IONS TITLE=CCMSLIB00010146256 PEPMASS=422.164 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=MCE-DRUG NAME=Mosapride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146256 SCANS=16532 109.044693 0.257 143.081573 0.759 170.001068 0.353 170.036636 0.728 173.525665 0.367 197.988556 0.71 197.997452 0.358 198.031784 100.0 198.074295 0.744 198.086792 0.272 208.11348 0.25 422.164062 5.964 END IONS BEGIN IONS TITLE=CCMSLIB00010146257 PEPMASS=309.135 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=MCE-DRUG NAME=nifenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146257 SCANS=16533 42.033882 1.373 50.015141 6.72 51.022945 72.999001 52.018188 0.86 53.038609 0.127 55.054222 0.518 56.049416 1.086 62.01506 0.164 63.022892 1.176 64.018135 1.276 65.038528 11.529 74.930695 0.719 75.022865 0.178 76.030708 0.172 77.038551 0.222 78.033722 88.498001 78.036057 1.05 78.038597 0.892 78.041832 0.776 78.044006 0.432 79.041641 0.266 79.054176 0.334 80.0494 0.695 81.033409 0.863 83.060287 0.21 89.038506 0.327 90.03376 5.596 90.046333 0.291 91.054161 1.02 92.049393 14.591 92.052017 0.228 93.05722 0.615 95.049057 0.86 96.044281 4.42 102.033813 0.13 102.046356 0.216 103.041634 0.284 103.054153 0.823 104.049385 2.641 105.044632 1.592 106.02858 100.0 106.030701 0.445 106.032799 0.312 106.035797 1.485 106.041443 1.087 106.045174 0.84 106.065033 0.93 107.060287 0.36 108.044266 0.143 110.059937 1.402 115.041649 0.144 115.054169 0.438 116.049385 0.481 117.044662 0.344 117.057213 1.637 118.052444 1.152 118.065033 1.902 119.060295 5.234 120.044357 0.201 120.080658 0.211 128.049347 0.766 129.044662 0.486 129.057236 0.454 130.05246 0.569 130.065048 3.97 131.060303 13.157 131.07283 1.197 132.044327 1.839 132.068146 1.156 132.080704 0.495 133.039444 0.487 133.075943 0.872 134.060028 0.294 135.055206 0.251 137.038544 0.136 140.049377 0.14 142.052505 0.476 142.065002 0.239 143.060333 1.41 143.07283 0.311 144.068146 2.683 144.080719 2.657 145.039581 0.447 145.075974 4.792 145.088547 1.245 146.059906 0.543 147.055283 1.045 147.09169 0.458 148.062958 0.231 148.075562 0.369 149.706543 0.227 149.712769 0.193 149.715668 0.618 149.71875 0.323 149.724319 0.146 150.046188 0.121 152.944778 0.445 155.060287 0.691 156.068085 1.884 157.075974 10.442 158.047424 1.089 158.071228 0.544 158.083832 2.357 159.055267 11.602 159.09166 9.451 161.070847 0.404 164.049484 0.404 167.073212 0.121 169.076187 0.125 170.071365 0.679 170.955276 0.45 171.055298 2.355 171.079102 0.232 172.063171 2.839 172.087128 0.265 173.07103 2.231 173.095154 0.128 173.522125 0.195 173.524261 0.397 173.526764 0.115 173.530899 0.232 174.078751 0.176 181.075897 0.25 184.08699 0.436 185.071045 3.294 186.078842 2.8 187.086639 1.243 193.07605 0.205 197.070969 0.133 198.066376 0.148 199.074142 0.677 200.081863 0.562 207.079147 0.298 208.087189 0.376 209.070435 0.238 212.08194 1.026 218.071274 0.139 220.087112 0.259 222.1026 0.195 230.959 0.289 233.094849 0.157 234.10289 0.432 235.074234 0.197 236.082016 0.786 246.102798 0.193 247.098129 0.887 248.082001 0.174 248.10611 0.207 248.118286 0.559 249.089859 0.137 249.125732 0.134 250.097717 0.291 262.097748 0.181 263.093048 0.187 263.129333 0.586 264.113525 0.374 274.097839 0.181 275.092804 0.233 276.101135 1.029 289.108917 0.137 290.116272 0.153 291.048126 0.462 291.066559 0.339 291.095398 0.972 291.124634 56.577999 291.201202 0.343 309.13501 15.159 END IONS BEGIN IONS TITLE=CCMSLIB00010146258 PEPMASS=309.135 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=MCE-DRUG NAME=nifenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146258 SCANS=16534 50.015194 0.255 51.022865 1.982 56.049316 0.669 65.038391 1.023 74.930695 0.719 78.03363 46.484001 78.038597 0.892 78.041832 0.776 78.044006 0.432 79.041672 0.266 83.060287 0.21 90.033745 0.322 92.049248 3.376 96.044197 3.562 104.049393 0.32 105.044357 0.339 106.028542 100.0 106.035797 1.485 106.041443 1.087 106.045174 0.84 106.064934 0.205 110.059845 0.293 117.05722 0.261 118.064957 0.537 119.060219 1.724 130.064911 0.746 131.060242 3.135 131.072678 0.289 132.044388 0.613 133.039291 0.358 133.075928 0.301 143.060516 0.3 144.068115 0.757 144.080765 0.864 145.075989 1.561 145.088547 0.399 146.059647 0.245 147.055359 0.603 152.944778 0.445 156.06778 0.269 157.075974 3.605 158.047165 0.232 158.083893 1.114 159.055313 4.081 159.091751 3.327 170.955276 0.45 171.055252 0.694 172.063156 0.969 173.07106 2.231 173.524521 0.397 173.530899 0.232 185.071152 1.405 186.079086 0.558 187.086639 1.243 199.074203 0.435 209.070435 0.238 212.081894 0.393 230.959 0.289 236.082047 0.295 247.09845 0.213 250.097885 0.291 263.129425 0.586 264.1138 0.374 276.10144 0.859 291.048126 0.462 291.066559 0.339 291.095398 0.972 291.124756 56.577999 291.201202 0.343 309.13501 15.159 END IONS BEGIN IONS TITLE=CCMSLIB00010146259 PEPMASS=309.135 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=MCE-DRUG NAME=nifenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146259 SCANS=16535 50.015194 0.255 51.022865 1.982 56.049282 0.669 65.038391 1.023 74.930695 0.719 78.03363 46.484001 78.038597 0.892 78.041832 0.776 78.044006 0.432 79.041672 0.266 83.060287 0.21 90.033745 0.322 92.049255 2.869 96.044197 3.562 104.049393 0.32 105.044357 0.339 106.028557 100.0 106.035774 1.485 106.041451 1.087 106.045303 0.84 106.064934 0.205 110.059845 0.293 117.05722 0.261 118.064957 0.537 119.060249 1.724 130.064941 0.746 131.060272 3.135 131.072678 0.289 132.044525 0.613 143.060516 0.3 144.068115 0.757 144.080765 0.864 145.076157 0.809 145.088547 0.399 146.059647 0.245 147.055649 0.239 156.06778 0.269 157.07608 1.003 158.047165 0.232 158.084137 0.484 159.055359 1.793 159.091812 3.327 171.055206 0.694 172.063156 0.969 173.530899 0.232 185.071182 1.096 186.079391 0.441 247.09845 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010146260 PEPMASS=309.135 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=MCE-DRUG NAME=nifenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146260 SCANS=16536 56.04937 0.694 78.033646 2.397 92.049232 5.326 106.028519 100.0 106.035843 1.42 106.041435 1.171 106.044983 0.865 119.060173 2.716 130.064865 0.73 131.060104 0.97 132.044113 0.482 133.039291 0.565 133.075928 0.475 145.075912 2.463 147.055237 0.951 152.944809 0.703 157.075958 5.687 158.083786 1.757 159.055313 6.438 159.09166 3.748 170.955276 0.711 171.055313 0.648 172.063171 0.52 173.07106 3.52 185.071152 2.216 186.078842 0.88 187.086639 1.962 199.074203 0.686 212.081894 0.621 236.082047 0.465 250.097885 0.459 263.129425 0.924 264.1138 0.591 276.10144 1.356 291.048126 0.729 291.066559 0.535 291.095398 1.533 291.125 89.259003 291.201202 0.541 309.135437 3.105 END IONS BEGIN IONS TITLE=CCMSLIB00010146261 PEPMASS=309.135 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=MCE-DRUG NAME=nifenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146261 SCANS=16537 92.049301 1.203 106.028534 28.295 119.060265 0.556 152.944717 0.518 157.075867 1.434 159.055115 0.993 159.091751 0.456 173.07103 0.861 173.524521 0.756 185.071075 0.624 187.086655 0.929 209.070435 0.453 230.959 0.55 291.124481 100.0 309.134949 28.864 END IONS BEGIN IONS TITLE=CCMSLIB00010146262 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146262 SCANS=16538 41.002274 0.097 41.026119 0.032 41.038673 0.038 42.010101 0.124 42.033916 3.382 43.041725 0.094 44.03981 0.012 44.042248 0.021 44.046474 0.031 44.049519 48.318001 44.051651 0.197 44.053997 0.065 44.056435 0.029 53.013481 0.369 53.997482 0.019 55.041706 0.067 56.049538 1.143 57.057396 0.075 68.049492 0.033 70.065125 1.151 72.075592 0.079 72.080711 25.732 72.083122 0.257 72.085312 0.184 72.087814 0.307 72.089951 0.158 72.092682 0.073 72.095406 0.037 85.088631 0.061 86.096191 0.057 98.09639 0.132 100.043549 0.016 100.049843 0.019 100.057106 0.024 100.085548 0.014 100.089531 0.017 100.09169 0.031 100.095299 0.016 100.10038 0.039 100.103592 0.4 100.108109 0.083 100.111938 100.0 100.115097 1.255 100.118835 1.2 100.123566 1.518 100.126984 0.748 100.131599 0.328 100.133652 0.031 100.135986 0.18 100.140259 0.104 100.144768 0.058 100.149139 0.042 100.151894 0.014 100.171089 0.03 100.179741 0.016 101.115288 0.046 167.061203 0.034 170.060364 0.049 173.520462 0.025 173.523071 0.035 173.525955 0.031 173.532288 0.028 286.157104 0.03 331.144714 0.054 359.244629 4.168 368.462799 0.027 368.51709 0.034 368.546326 0.028 368.578552 0.026 368.598694 0.027 368.649963 0.026 368.655365 0.028 END IONS BEGIN IONS TITLE=CCMSLIB00010146263 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146263 SCANS=16539 42.034081 0.166 44.049423 8.286 44.051666 0.239 44.053967 0.079 56.049652 0.051 70.064987 0.379 72.075592 0.096 72.080566 19.499001 72.085335 0.224 72.087852 0.373 72.089951 0.192 72.092682 0.089 72.095406 0.045 85.088608 0.072 86.096191 0.07 98.096191 0.135 100.057106 0.029 100.103546 0.486 100.111755 100.0 100.118935 1.456 100.123604 1.842 100.126961 0.908 100.131615 0.398 100.136009 0.218 100.140404 0.126 100.144768 0.071 100.149139 0.051 100.171089 0.037 101.115196 0.055 167.061203 0.042 170.060364 0.059 173.520462 0.03 173.523071 0.042 173.525955 0.038 173.532288 0.034 286.157104 0.037 331.144714 0.065 359.244629 5.06 368.462799 0.033 368.51709 0.041 368.546326 0.034 368.578552 0.031 368.598694 0.033 368.649963 0.031 368.655365 0.034 END IONS BEGIN IONS TITLE=CCMSLIB00010146264 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146264 SCANS=16540 42.033886 0.267 44.049419 13.38 44.051666 0.386 44.053967 0.127 56.049652 0.082 70.064964 0.611 72.075592 0.156 72.080559 31.483999 72.08532 0.362 72.087852 0.602 72.089951 0.31 72.092682 0.143 72.095406 0.072 85.088608 0.117 86.096191 0.112 98.096283 0.218 100.103607 0.472 100.111847 100.0 100.118637 1.291 100.123703 1.297 100.127029 0.917 100.131638 0.385 100.13604 0.197 100.140427 0.104 100.144882 0.063 167.061203 0.067 170.060333 0.096 173.523392 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010146265 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146265 SCANS=16541 42.034306 0.093 44.049477 0.725 70.065224 0.035 72.08062 2.296 72.085419 0.033 98.095833 0.035 100.057106 0.029 100.103508 0.343 100.111855 100.0 100.118599 1.456 100.123741 1.207 100.126953 0.908 100.131859 0.373 100.136162 0.195 100.140526 0.126 100.14473 0.071 100.171089 0.037 101.115334 0.055 170.060394 0.058 173.520462 0.03 173.532288 0.034 286.157104 0.037 331.145233 0.065 359.245514 0.387 368.462799 0.033 368.51709 0.041 368.578552 0.031 368.649963 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010146266 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146266 SCANS=16542 42.034233 0.085 44.049431 0.195 72.080421 0.63 100.103539 0.544 100.111595 100.0 100.119499 1.445 100.123474 2.061 100.126915 0.959 100.131371 0.446 100.135857 0.244 100.140198 0.09 100.14473 0.07 100.149139 0.057 101.115051 0.061 173.522766 0.047 173.525955 0.042 331.143829 0.043 359.244568 5.66 368.546326 0.038 368.598694 0.037 368.655365 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010146267 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146267 SCANS=16543 42.033886 0.267 44.049427 13.38 44.051666 0.386 44.052799 0.332 44.053967 0.127 56.049652 0.082 70.064972 0.611 72.075592 0.156 72.080566 31.483999 72.085365 0.362 72.087868 0.602 72.089951 0.31 72.092682 0.143 72.095406 0.072 85.088608 0.117 86.096191 0.112 98.096283 0.218 100.103607 0.472 100.111855 100.0 100.118622 1.291 100.123718 1.297 100.127037 0.917 100.131638 0.385 100.13604 0.197 100.140427 0.104 100.144882 0.063 167.061203 0.067 170.060333 0.096 END IONS BEGIN IONS TITLE=CCMSLIB00010146268 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146268 SCANS=16544 42.034306 0.093 44.04948 0.725 70.065224 0.035 72.080627 2.296 72.085419 0.033 98.095833 0.035 100.057106 0.029 100.1035 0.343 100.111855 100.0 100.118599 1.456 100.123741 1.207 100.126953 0.908 100.131866 0.373 100.136162 0.195 100.140526 0.126 100.14473 0.071 100.171089 0.037 101.115334 0.055 170.060394 0.058 173.532288 0.034 286.157104 0.037 331.145233 0.065 359.245667 0.387 368.462799 0.033 368.51709 0.041 368.578552 0.031 368.649963 0.031 END IONS BEGIN IONS TITLE=CCMSLIB00010146269 PEPMASS=359.244 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=MCE-DRUG NAME=Pracinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ INCHIAUX=JHDKZFFAIZKUCU-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146269 SCANS=16545 42.034233 0.085 44.049431 0.195 72.080429 0.63 100.103539 0.544 100.111595 100.0 100.119514 1.445 100.123474 2.061 100.126915 0.959 100.131371 0.446 100.135857 0.244 100.140198 0.09 100.14473 0.07 100.149139 0.057 101.115051 0.061 173.525955 0.042 331.143829 0.043 359.244598 5.66 368.546326 0.038 368.598694 0.037 368.655365 0.037 END IONS BEGIN IONS TITLE=CCMSLIB00010146270 PEPMASS=375.193 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=MCE-DRUG NAME=Glasdegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 INCHIAUX=SFNSLLSYNZWZQG-VQIMIIECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146270 SCANS=16546 41.026066 0.119 41.038647 0.478 42.03389 14.06 44.049534 1.337 51.022949 0.497 52.030796 0.119 53.038597 5.922 54.033852 0.25 54.046421 0.526 55.041676 1.065 55.054253 2.11 56.049488 0.429 57.057312 0.135 58.065063 0.071 63.023018 0.056 65.038551 12.239 66.033821 0.07 67.041618 0.792 67.054184 3.3 68.049423 8.082 69.069847 0.913 70.065063 1.278 77.038559 0.149 78.033791 0.084 79.041611 0.301 79.054169 4.075 80.049423 12.847 80.051559 0.166 81.057259 12.936 81.059425 0.21 85.075928 0.049 90.033867 0.046 91.041588 0.066 92.049431 6.827 92.052017 0.109 93.057281 0.102 94.065094 8.775 94.067833 0.147 95.049103 1.154 95.072937 0.173 96.04435 0.33 96.069717 0.075 96.075043 0.154 96.077087 0.494 96.080643 100.0 96.08358 1.183 96.087097 1.87 96.091682 1.58 96.094955 0.969 96.099045 0.338 96.103584 0.254 102.033775 0.043 105.04467 0.152 110.060005 0.208 113.107262 0.381 118.052544 0.095 119.055237 0.131 119.060295 32.651001 119.062439 0.425 119.065285 0.262 119.068642 0.208 119.075386 0.241 119.080467 0.13 139.086563 1.522 145.075989 0.443 149.714127 0.12 149.717331 0.165 173.524124 0.143 173.526733 0.135 173.531311 0.11 231.161011 0.848 257.140137 20.0 257.203461 0.139 375.193512 1.616 END IONS BEGIN IONS TITLE=CCMSLIB00010146271 PEPMASS=375.193 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=MCE-DRUG NAME=Glasdegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 INCHIAUX=SFNSLLSYNZWZQG-VQIMIIECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146271 SCANS=16547 42.033855 0.459 67.053986 0.331 68.049278 1.618 70.064911 0.454 79.054031 1.151 80.049294 0.259 81.057114 1.114 94.064964 1.886 96.080528 100.0 96.087067 1.985 96.091614 1.677 96.094955 1.028 96.099045 0.358 96.103584 0.27 113.107254 0.405 119.060219 15.889 119.068787 0.221 119.075386 0.256 119.080467 0.138 139.086594 0.921 145.075989 0.47 173.526733 0.143 173.531311 0.117 231.161011 0.9 257.140167 21.23 257.203461 0.148 375.193512 1.715 END IONS BEGIN IONS TITLE=CCMSLIB00010146272 PEPMASS=375.193 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=MCE-DRUG NAME=Glasdegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 INCHIAUX=SFNSLLSYNZWZQG-VQIMIIECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146272 SCANS=16548 42.033855 0.459 67.053986 0.331 68.049278 1.618 70.064911 0.454 79.054031 1.151 80.049294 0.259 81.057114 1.114 94.064949 1.886 96.080544 100.0 96.086998 1.235 96.091789 1.357 96.094933 1.028 96.09893 0.307 96.103584 0.27 113.107407 0.136 119.060226 12.34 119.068138 0.187 139.086731 0.569 173.531311 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146273 PEPMASS=375.193 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=MCE-DRUG NAME=Glasdegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 INCHIAUX=SFNSLLSYNZWZQG-VQIMIIECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146273 SCANS=16549 94.065102 0.199 96.080376 100.0 96.087318 2.276 96.091476 1.923 96.094765 0.889 96.0989 0.411 113.10704 0.464 119.060013 17.816999 119.069328 0.253 119.075386 0.293 139.086319 1.056 145.07579 0.382 173.526581 0.164 231.161224 0.258 257.139984 6.559 END IONS BEGIN IONS TITLE=CCMSLIB00010146274 PEPMASS=375.193 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=MCE-DRUG NAME=Glasdegib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 INCHIAUX=SFNSLLSYNZWZQG-VQIMIIECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146274 SCANS=16550 96.080757 100.0 96.086479 1.372 96.095352 0.779 96.099586 0.291 113.10746 0.596 119.060417 29.868 119.080467 0.259 139.086853 1.335 145.076126 0.883 173.526917 0.217 231.16095 1.692 257.140198 39.909 257.203461 0.278 375.193512 3.224 END IONS BEGIN IONS TITLE=CCMSLIB00010146280 PEPMASS=180.069 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=MCE-DRUG NAME=Fudosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CSCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KINWYTAUPKOPCQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146280 SCANS=16556 40.761364 0.113 41.038628 2.651 42.033779 0.683 43.017841 0.175 43.054298 0.065 44.049412 0.169 44.979385 14.901 44.981598 0.279 45.033554 0.048 45.98724 0.541 46.99501 0.541 47.952053 0.047 50.989925 1.498 53.038639 0.05 55.017815 1.512 55.054173 0.417 57.03352 0.113 57.987213 0.348 58.994965 16.700001 58.997917 0.116 59.049133 8.608 60.957657 0.065 61.01062 1.263 62.989876 29.997 62.992378 0.121 62.995655 0.287 63.997749 0.082 64.954681 0.118 65.038475 0.504 67.05423 0.056 72.977531 0.048 73.010597 15.164 73.013016 0.156 73.015556 0.1 73.028336 2.571 73.481445 0.128 74.005753 0.576 75.026344 0.168 80.993225 0.148 82.486771 0.082 86.989883 2.395 87.999947 0.093 88.021324 0.404 88.039093 0.345 88.99781 0.049 89.005508 0.289 89.041924 0.158 89.998421 0.384 91.011093 0.062 91.013382 0.119 91.017838 0.284 91.021156 100.0 91.024025 1.484 91.027267 1.119 91.031296 0.781 91.034088 0.522 91.038177 0.214 91.041962 0.128 99.003685 0.1 99.026192 0.466 100.075615 0.067 101.003006 1.082 102.006279 0.679 103.483093 0.078 105.000427 1.047 110.995247 0.097 112.488411 0.138 117.036797 1.04 120.000145 0.242 129.005508 0.123 145.031815 0.357 149.714859 0.152 149.718079 0.102 157.011139 0.102 163.01033 0.31 163.016754 0.203 163.038284 0.051 163.042374 54.426998 163.053955 1.057 163.067474 0.357 163.074539 0.432 163.083557 0.197 173.522598 0.061 180.069122 2.528 END IONS BEGIN IONS TITLE=CCMSLIB00010146281 PEPMASS=180.069 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=MCE-DRUG NAME=Fudosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CSCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KINWYTAUPKOPCQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146281 SCANS=16557 40.761364 0.205 41.038544 2.468 42.033779 1.244 43.017773 0.306 44.049412 0.307 44.979286 15.368 44.981598 0.508 46.994907 0.583 50.989796 0.952 55.017715 1.815 55.054062 0.686 58.994858 14.015 58.998405 0.211 59.048992 3.62 61.010506 1.578 62.989754 28.173 62.995655 0.523 65.038422 0.918 73.010445 8.885 73.015556 0.182 73.028229 1.784 74.005722 1.05 75.026398 0.214 86.989731 1.386 88.021324 0.736 88.039093 0.628 89.005447 0.525 89.998329 0.391 91.013382 0.217 91.021011 100.0 91.027267 2.038 91.031296 1.423 91.034088 0.951 91.038177 0.39 91.041962 0.234 99.003639 0.174 99.026077 0.838 101.003006 1.972 102.006279 1.237 105.00029 0.973 110.995247 0.176 117.036774 1.895 120.000145 0.441 129.005508 0.223 145.031677 0.651 149.718048 0.186 157.011139 0.185 163.01033 0.565 163.016754 0.371 163.042358 99.160004 163.053955 1.925 163.067474 0.651 163.074539 0.788 163.083557 0.358 180.069122 4.605 END IONS BEGIN IONS TITLE=CCMSLIB00010146282 PEPMASS=180.069 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=MCE-DRUG NAME=Fudosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CSCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KINWYTAUPKOPCQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146282 SCANS=16558 41.038544 8.76 42.033779 4.416 43.017773 1.086 44.049412 1.091 44.97929 54.549999 44.981598 1.804 44.982677 1.124 46.994907 2.068 50.989796 3.378 55.017735 6.444 55.054062 2.436 58.994862 49.747002 58.998405 0.747 59.049011 10.364 61.010506 5.602 62.989754 100.0 62.993675 1.467 62.995655 1.855 62.997486 1.257 65.038422 3.258 73.010468 31.538 73.028259 3.547 74.005722 3.726 75.026398 0.759 86.989754 4.921 88.021324 2.611 88.039131 2.23 89.005447 1.865 89.998329 1.388 91.021065 69.528 91.027184 1.285 91.031403 0.909 99.003639 0.619 99.026093 2.975 END IONS BEGIN IONS TITLE=CCMSLIB00010146283 PEPMASS=180.069 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=MCE-DRUG NAME=Fudosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CSCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KINWYTAUPKOPCQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146283 SCANS=16559 40.761364 0.207 44.979256 0.347 55.017666 0.267 58.994808 0.275 59.048985 1.897 62.989803 1.014 73.010422 2.358 73.028236 1.024 86.989708 0.535 88.039185 0.214 91.020996 71.626999 91.027313 1.397 91.031204 1.052 91.034149 0.751 91.038216 0.275 101.002975 1.988 102.006233 1.248 105.000259 0.627 110.995247 0.178 117.036713 1.456 120.00016 0.418 145.031586 0.487 157.011139 0.187 163.010193 0.57 163.016541 0.374 163.042282 100.0 163.053955 1.942 163.067062 0.656 163.074524 0.795 163.083557 0.361 180.069092 4.644 END IONS BEGIN IONS TITLE=CCMSLIB00010146284 PEPMASS=180.069 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=MCE-DRUG NAME=Fudosteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CSCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KINWYTAUPKOPCQ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146284 SCANS=16560 44.979263 0.861 55.017681 0.52 58.994774 0.77 59.048977 3.62 62.989727 2.523 73.010414 5.806 73.015556 0.182 73.028206 1.784 86.989708 1.149 88.038925 0.267 91.013382 0.217 91.021019 100.0 91.027245 2.038 91.031342 1.423 91.034042 0.951 91.038155 0.39 91.041962 0.234 99.026047 0.323 101.003059 1.208 102.006348 0.862 105.000305 0.973 117.036819 1.895 120.00013 0.441 129.005508 0.223 145.031738 0.651 149.718048 0.186 163.010529 0.405 163.016968 0.356 163.04248 60.361 163.068329 0.314 163.07457 0.448 180.069321 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010146285 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146285 SCANS=16561 40.018272 0.078 40.987312 0.159 42.033878 11.738 42.035946 0.331 43.017757 0.096 44.049564 0.07 45.03344 5.432 45.035793 0.231 45.266602 0.151 45.268738 0.246 52.018295 0.041 54.021309 0.64 54.033806 0.172 55.029129 0.238 56.049511 0.11 56.272804 0.123 56.276207 0.094 56.96463 0.143 57.044746 0.14 58.997871 0.039 61.01067 0.211 62.018539 0.087 67.029068 0.272 68.036896 0.244 68.049362 0.118 68.982147 0.086 69.044662 13.467 69.046913 0.149 69.04908 0.34 69.051132 0.26 69.053299 0.144 70.028824 0.05 70.99781 0.093 71.060371 0.094 72.04425 1.461 74.060043 0.386 79.021172 0.156 80.013176 0.079 81.044662 0.316 83.023933 0.865 83.060242 0.117 85.967087 0.079 86.992691 0.063 87.982803 0.045 93.044617 0.303 93.057289 0.195 94.039879 0.211 95.02401 0.211 95.060326 0.344 96.055573 15.02 96.05864 0.137 96.062691 0.233 96.066422 0.219 96.069839 0.163 97.039604 0.779 101.070992 0.433 103.977654 0.147 108.05558 0.302 109.027092 1.372 110.071266 0.376 112.050682 0.054 113.034706 0.163 113.070885 0.564 119.001137 0.527 120.055695 0.3 121.050964 0.064 121.988136 0.141 122.034836 0.083 122.0588 0.064 122.071297 0.206 123.055252 0.197 124.045151 0.109 124.050552 52.688999 124.052757 0.163 124.055298 0.308 124.05748 0.137 124.059586 0.741 124.066849 0.494 124.071739 0.423 124.077965 0.173 124.084099 0.108 134.071289 0.176 136.08699 0.056 137.011795 0.968 137.082275 0.463 140.045425 0.277 140.08194 1.168 142.061218 6.332 142.07103 0.119 142.09761 1.014 146.996231 0.489 149.045776 0.042 149.711212 0.039 149.715088 0.149 149.717758 0.144 150.066132 0.099 155.022293 0.161 163.097916 0.1 165.006897 1.199 166.048615 0.046 167.056686 0.11 168.077087 0.388 173.521591 0.038 173.523941 0.08 181.034683 0.582 181.042313 0.468 181.054642 0.06 181.057388 0.094 181.059952 0.123 181.062668 0.377 181.064774 0.285 181.072235 100.0 181.079666 0.317 181.081696 0.416 181.084366 0.168 181.087158 0.055 181.101517 0.583 181.110092 0.738 181.120819 0.297 181.131088 0.131 181.141907 0.101 186.087738 1.827 207.088058 1.273 225.015442 0.097 225.046509 0.453 225.057281 0.36 225.098846 61.714001 225.124252 0.098 225.141388 0.355 225.15065 0.556 225.166885 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010146286 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146286 SCANS=16562 42.033772 8.022 42.035946 0.331 43.017757 0.096 45.033428 5.432 45.035793 0.231 45.266602 0.151 45.269119 0.246 54.033703 0.172 55.029064 0.099 56.272804 0.123 56.276207 0.094 56.96463 0.143 62.018539 0.087 67.028961 0.119 68.036827 0.109 68.049362 0.118 69.044525 12.286 69.04908 0.34 69.051132 0.26 69.053299 0.144 72.04422 1.461 79.021149 0.156 81.044533 0.316 83.023827 0.865 83.060242 0.117 93.044556 0.303 93.057289 0.195 94.039612 0.139 95.023911 0.131 95.060318 0.344 96.055466 15.02 96.062691 0.233 96.066422 0.219 96.069839 0.163 97.039528 0.779 108.055542 0.302 109.026939 0.391 110.071228 0.376 113.034729 0.163 113.070862 0.564 119.000763 0.118 120.055672 0.3 121.988052 0.141 122.034836 0.083 122.071266 0.206 123.055244 0.197 124.050491 52.688999 124.059586 0.741 124.066849 0.494 124.071739 0.423 124.077965 0.173 124.084099 0.108 134.071304 0.176 137.011795 0.968 137.082214 0.463 140.045334 0.277 140.081955 1.168 142.061188 6.332 142.07103 0.119 142.097641 0.219 146.996429 0.283 150.065994 0.099 155.022339 0.161 163.09787 0.1 165.006958 1.199 167.056656 0.11 168.077087 0.388 181.034683 0.582 181.042313 0.468 181.072266 100.0 181.101517 0.583 181.110092 0.738 181.120819 0.297 181.131088 0.131 181.141907 0.101 186.087753 1.827 207.088181 1.273 225.015442 0.097 225.046509 0.453 225.057281 0.36 225.098846 61.714001 225.124252 0.098 225.141388 0.355 225.15065 0.556 225.166885 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010146287 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146287 SCANS=16563 42.033768 15.226 42.035946 0.628 43.017757 0.182 45.033409 10.309 45.035793 0.439 54.033703 0.327 55.029064 0.188 56.96463 0.272 67.028961 0.225 68.036827 0.207 68.049362 0.225 69.044525 23.318001 69.04908 0.646 69.051132 0.494 69.053299 0.274 72.044205 2.773 79.021019 0.296 81.044533 0.6 83.023827 1.642 83.060242 0.223 93.044556 0.575 93.057358 0.204 94.039612 0.264 95.023911 0.249 95.060318 0.653 96.055466 28.507 96.062691 0.442 96.066422 0.415 96.069839 0.309 97.039528 1.478 108.055542 0.574 109.026939 0.743 110.071228 0.714 113.034729 0.31 113.070923 0.602 119.000763 0.224 120.055672 0.57 121.988052 0.267 122.034836 0.157 122.071266 0.392 123.055244 0.374 124.050491 100.0 124.059616 1.407 124.066849 0.937 124.071739 0.802 124.077965 0.328 124.084099 0.204 134.071304 0.334 137.011734 1.837 137.082169 0.878 140.045334 0.526 140.082291 0.258 142.061188 12.018 142.07103 0.227 150.066025 0.182 155.022369 0.306 167.056656 0.208 181.072372 25.105 207.087448 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010146288 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146288 SCANS=16564 42.033878 0.127 45.033443 1.766 45.266502 0.151 45.269051 0.246 69.044601 0.224 72.044266 0.359 79.021049 0.121 93.057251 0.181 96.055443 0.459 113.070831 0.564 124.050491 11.683 124.059464 0.178 137.01178 0.538 137.082291 0.255 140.081879 1.168 142.061142 0.707 142.097504 0.219 146.996246 0.158 150.065979 0.099 155.022293 0.085 163.09787 0.1 165.006821 0.882 168.077057 0.388 181.034592 0.582 181.042175 0.468 181.072189 100.0 181.101242 0.583 181.110092 0.738 181.120743 0.297 181.131088 0.131 181.141907 0.101 186.087708 1.827 207.088181 1.273 225.098938 17.27 225.150528 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146289 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146289 SCANS=16565 45.033649 0.577 45.266712 0.225 45.269272 0.172 56.272804 0.199 56.276207 0.151 62.018539 0.14 79.0214 0.209 93.057289 0.314 124.050781 2.354 137.012314 0.212 140.082077 0.484 142.097839 0.262 146.996521 0.456 165.00705 1.934 168.077133 0.29 181.034805 0.643 181.04245 0.673 181.072342 100.0 181.102249 0.362 181.110077 0.687 181.120941 0.268 186.08783 2.079 207.088242 1.436 225.015442 0.156 225.046509 0.731 225.057281 0.58 225.098831 99.547997 225.124252 0.158 225.141388 0.573 225.150696 0.897 225.166885 0.192 END IONS BEGIN IONS TITLE=CCMSLIB00010146290 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146290 SCANS=16566 42.033768 15.226 42.035946 0.628 42.036842 0.419 43.017757 0.182 45.033409 10.309 45.035793 0.439 45.03677 0.272 54.033703 0.327 55.029064 0.188 56.96463 0.272 67.028961 0.225 68.036827 0.207 68.049362 0.225 69.044525 23.318001 69.04908 0.646 69.051132 0.494 69.053299 0.274 72.044205 2.773 79.020897 0.296 81.044533 0.6 83.023827 1.642 83.060242 0.223 93.044556 0.575 93.057358 0.204 94.039612 0.264 95.023911 0.249 95.060318 0.653 96.055466 28.507 96.062691 0.442 96.066422 0.415 96.069839 0.309 97.039528 1.478 108.055542 0.574 109.026939 0.743 110.071228 0.714 113.034729 0.31 113.070923 0.602 119.000763 0.224 120.055672 0.57 121.9879 0.267 122.034836 0.157 122.071266 0.392 123.055244 0.374 124.050491 100.0 124.059616 1.407 124.066849 0.937 124.071739 0.802 124.077965 0.328 124.084099 0.204 134.071304 0.334 137.011795 1.837 137.082169 0.878 140.045334 0.526 140.082291 0.258 142.061188 12.018 142.07103 0.227 150.066025 0.182 155.022491 0.306 167.056656 0.208 181.072388 25.105 207.087448 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010146291 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146291 SCANS=16567 42.033878 0.127 45.033443 1.766 45.266502 0.151 45.269051 0.246 69.044601 0.224 72.044266 0.359 79.021049 0.121 93.057251 0.181 96.055443 0.459 113.070831 0.564 124.050499 11.683 124.059464 0.178 137.011902 0.538 137.082291 0.255 140.081879 1.168 142.061142 0.707 142.097504 0.219 146.996185 0.158 150.065979 0.099 155.022293 0.085 163.09787 0.1 165.006821 0.882 168.077057 0.388 181.034592 0.582 181.042175 0.468 181.072189 100.0 181.101242 0.583 181.110092 0.738 181.120743 0.297 181.131088 0.131 181.141907 0.101 186.087708 1.827 207.088181 1.273 225.098938 17.27 225.150528 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010146292 PEPMASS=225.098 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=MCE-DRUG NAME=ETOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CCO)n(C)c1=O INCHI=InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 INCHIAUX=NWPRCRWQMGIBOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146292 SCANS=16568 45.033649 0.577 45.266712 0.225 45.269272 0.172 56.272804 0.199 56.276207 0.151 79.0214 0.209 93.057289 0.314 124.050781 2.354 137.012314 0.212 140.082077 0.484 142.097839 0.262 146.996613 0.456 165.007111 1.934 168.077133 0.29 181.034805 0.643 181.04245 0.673 181.072342 100.0 181.102249 0.362 181.110077 0.687 181.120941 0.268 186.08783 2.079 207.088242 1.436 225.015442 0.156 225.046509 0.731 225.057281 0.58 225.098831 99.547997 225.141388 0.573 225.150696 0.897 225.166885 0.192 END IONS BEGIN IONS TITLE=CCMSLIB00010146293 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146293 SCANS=16569 40.513897 0.078 41.038666 0.366 42.033958 0.356 44.015621 0.035 46.995117 0.077 50.015202 0.965 50.768467 0.034 51.019806 0.073 51.023006 24.209999 51.025192 0.049 52.018257 0.303 52.030979 0.033 53.00227 0.186 53.038666 1.145 54.01004 0.056 54.03392 0.174 55.017899 0.105 55.521481 0.059 56.049526 0.048 56.964935 0.105 61.007309 0.222 62.01511 3.25 62.018524 0.202 62.519108 0.177 62.523289 0.243 63.022926 17.024 63.025391 0.07 64.018181 1.675 65.038597 4.931 66.033836 0.124 67.054245 0.143 68.013145 0.14 68.997116 0.511 73.007401 0.036 74.015144 1.577 75.010468 0.033 75.014938 0.043 75.022964 40.130001 75.025444 0.342 75.027702 0.052 75.030281 0.049 76.018219 1.856 76.030792 0.591 77.03566 0.053 77.03862 17.341999 77.040916 0.221 78.033897 0.11 78.04644 0.156 79.017929 0.045 79.021126 0.134 79.054276 0.057 80.049408 0.098 81.033501 0.083 81.044754 0.522 85.007271 0.103 86.015114 0.287 87.022972 0.413 88.018188 0.658 88.030685 0.035 89.035294 0.197 89.038582 36.765999 89.041069 0.393 89.043777 0.14 90.033836 2.142 90.04644 0.142 91.054276 7.717 91.057892 0.086 92.04953 1.118 93.057335 0.038 93.901482 0.12 94.065155 0.546 95.044502 0.035 95.049202 15.384 95.051926 0.164 95.055 0.046 98.01516 1.798 99.010399 0.055 99.022972 0.638 100.01828 0.23 100.030807 0.393 101.031082 0.054 101.038666 9.677 101.042625 0.095 101.044922 0.035 102.03392 3.388 102.046463 0.568 103.042191 0.07 103.054321 0.824 104.025719 0.117 104.049652 0.079 105.0336 0.809 105.044815 2.365 108.044403 0.173 109.007278 0.032 110.015175 0.238 110.060089 0.058 111.022995 0.405 111.044098 0.16 113.038612 0.108 115.041672 0.033 115.054306 0.357 116.030266 0.032 116.04184 0.106 116.044556 0.197 116.049515 55.395 116.053261 0.587 116.055817 0.145 116.058517 0.106 116.068703 0.117 117.033638 0.15 117.057388 0.269 118.04126 0.031 118.065201 0.069 119.039368 0.07 119.049248 14.227 119.051445 0.051 119.054329 0.128 119.057365 0.042 119.999496 0.284 120.044479 2.892 120.046684 0.038 121.007301 0.392 121.039665 0.036 122.015152 1.781 122.071129 1.318 123.022972 0.851 124.03083 0.357 125.038635 0.22 126.034042 0.044 126.046471 0.746 127.041756 1.167 127.054245 0.03 128.026566 0.033 128.0439 0.094 128.049561 95.646004 128.05188 0.791 128.05513 0.724 128.058395 0.112 128.061874 0.059 128.064484 0.032 128.067078 0.283 128.071899 0.201 128.073975 0.033 128.07869 0.118 129.034103 0.23 129.04483 12.523 129.047379 0.046 129.050552 0.1 129.05394 0.035 130.0289 1.782 130.0401 3.197 130.06488 0.067 131.036865 0.095 131.999573 0.065 132.04451 0.167 133.007355 0.044 133.052292 0.071 134.015213 0.088 134.060196 3.89 135.023071 0.148 137.038712 0.086 138.046463 0.036 138.926254 0.072 139.054321 0.411 140.049652 0.078 144.04454 1.289 145.052338 0.047 146.015228 0.134 146.049072 0.035 146.053268 0.206 146.056427 0.059 146.06012 33.269001 146.062653 0.588 146.066971 0.231 146.073059 0.039 147.023026 0.084 148.030823 0.224 149.038696 0.903 149.702026 0.037 149.709946 0.068 149.713547 0.051 149.715378 0.142 149.718384 0.122 149.725662 0.045 150.039413 0.046 150.042892 0.038 150.046509 6.443 150.053528 0.034 151.041748 0.095 151.054352 0.743 152.049591 0.079 152.062164 2.948 153.057419 0.102 153.070892 0.051 154.028961 0.16 154.040131 0.043 156.01123 0.481 156.891953 0.054 161.038834 0.132 162.022888 0.068 162.046951 0.291 162.055084 33.976002 162.062424 0.266 162.065277 0.087 162.06752 0.044 163.054398 1.292 164.06221 0.599 165.070068 2.879 165.07428 0.036 166.065384 0.136 166.077805 0.043 167.049332 0.148 167.073029 0.208 167.085892 0.44 168.057129 0.059 169.065033 1.254 172.039642 0.801 173.521088 0.065 173.523682 0.068 174.046768 0.055 174.902893 0.07 175.054535 0.378 176.050705 0.041 176.053207 0.039 176.062332 7.237 176.071289 0.056 177.057571 1.464 177.07016 2.898 178.06546 0.459 178.078049 0.469 179.060654 0.227 179.073059 0.044 179.087296 0.054 180.081253 0.385 188.050079 0.032 189.926163 0.442 190.050201 1.927 191.073349 0.134 192.08139 0.056 193.065063 0.348 193.069077 0.051 193.088989 0.475 194.060379 0.087 194.09671 0.464 195.080444 0.221 196.075928 0.124 201.057556 0.778 202.065414 1.749 203.061798 0.095 203.064362 0.058 203.073212 11.782 203.082214 0.046 203.084305 0.08 203.095688 0.053 204.060181 0.031 204.063217 0.042 204.069611 0.279 204.071808 0.109 204.081039 32.938999 204.089996 0.202 204.092148 0.18 204.095657 0.118 205.07637 0.072 205.088913 0.688 206.096741 12.973 207.938126 0.077 220.076675 0.106 222.091843 17.327 222.14238 0.124 222.157043 0.048 232.076263 0.064 237.079147 0.081 243.135895 0.241 249.079315 0.139 249.973236 0.076 250.007401 0.209 250.025269 0.708 250.037979 0.444 250.086685 100.0 250.135422 0.617 250.147537 0.743 250.165588 0.269 250.182083 0.139 256.020081 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010146294 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146294 SCANS=16570 42.033955 0.356 46.995117 0.077 50.015549 0.056 51.023094 0.567 53.038681 0.429 54.03392 0.174 55.521481 0.059 56.964935 0.105 62.018524 0.202 62.519108 0.177 62.523289 0.243 63.023125 0.131 65.038658 0.714 68.997131 0.066 75.023041 0.992 77.038666 1.304 79.021126 0.134 80.049408 0.098 81.044754 0.522 89.038666 8.025 89.0439 0.14 90.034081 0.072 91.054291 4.571 91.059296 0.067 92.049583 0.864 93.901482 0.12 95.04924 5.939 101.031082 0.054 101.038689 1.894 102.034096 0.205 102.04644 0.069 103.042191 0.07 103.054329 0.824 104.049652 0.079 105.033623 0.809 105.044876 1.179 108.044388 0.173 110.06002 0.058 116.049606 16.252001 116.068443 0.117 117.033661 0.15 117.057503 0.104 119.039368 0.07 119.049316 4.01 120.044525 0.913 122.071129 1.318 127.041847 0.223 128.049606 34.678001 128.067078 0.283 128.071899 0.201 128.07869 0.118 129.034851 0.149 129.044861 4.831 130.0289 1.782 130.040161 0.779 130.064423 0.059 131.036865 0.095 132.044495 0.167 134.060196 3.89 138.926254 0.072 144.044601 1.116 146.060242 9.945 149.718628 0.122 152.062347 0.273 153.070892 0.051 154.028992 0.16 156.01123 0.481 156.891953 0.054 162.022888 0.068 162.055222 7.765 165.070023 0.176 167.072357 0.056 167.085968 0.44 169.065094 0.285 172.039642 0.801 173.521088 0.065 174.902893 0.07 176.062469 1.202 177.070236 1.105 178.065842 0.064 178.078125 0.469 179.087296 0.054 180.081284 0.385 189.926163 0.442 190.050201 1.927 191.073318 0.134 192.08139 0.056 193.069077 0.051 193.089035 0.475 194.09671 0.464 195.080185 0.145 202.065353 0.078 203.073334 2.213 203.095688 0.053 204.081207 7.83 205.088943 0.688 206.096771 12.973 207.938126 0.077 220.076675 0.106 222.091858 17.327 222.14238 0.124 222.157043 0.048 232.076263 0.064 237.079147 0.081 243.135895 0.241 249.079315 0.139 249.973236 0.076 250.007401 0.209 250.025269 0.708 250.037979 0.444 250.086685 100.0 250.135422 0.617 250.147537 0.743 250.165588 0.269 250.182083 0.139 256.020081 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010146295 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146295 SCANS=16571 42.033962 0.863 51.02309 0.339 53.038704 0.244 54.033932 0.308 55.521481 0.205 62.018539 0.695 65.038643 0.688 75.023186 0.369 77.038712 1.141 79.021347 0.355 80.049477 0.287 81.044823 1.799 89.038712 6.501 91.054314 5.106 92.049614 1.747 93.901527 0.189 95.049263 5.105 101.038826 1.193 103.042191 0.24 103.054337 1.74 104.049744 0.274 105.03363 2.788 105.045029 0.921 108.044525 0.598 110.06002 0.2 116.049629 31.58 117.033623 0.307 119.049332 3.106 120.044563 1.461 122.071449 1.26 127.042183 0.227 128.049652 100.0 128.067078 0.639 128.072037 0.616 129.033997 0.299 129.044891 3.967 130.028931 5.634 130.039871 0.396 131.036957 0.328 132.044449 0.496 134.060211 9.504 144.044632 3.463 146.060257 34.275002 152.062668 0.22 154.029388 0.331 156.891953 0.186 162.055222 25.355 165.069824 0.171 167.085938 0.969 172.039658 2.76 173.521088 0.223 174.902664 0.241 176.0625 0.85 177.070221 2.078 178.078079 0.872 179.087296 0.185 180.081238 0.968 190.050217 6.641 191.073715 0.461 193.08905 0.634 194.096741 1.599 203.073273 2.488 204.081161 26.986 205.088821 2.372 206.096725 44.712002 222.091827 59.716 222.14238 0.428 222.157043 0.167 232.076263 0.222 237.078995 0.278 250.086761 49.627998 250.147003 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010146296 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146296 SCANS=16572 62.519108 0.177 62.523289 0.243 79.02095 0.134 81.044266 0.08 108.04409 0.106 122.071045 1.318 149.718628 0.122 156.01123 0.481 189.926163 0.442 204.082047 0.072 206.096695 0.142 207.938126 0.077 222.091339 0.103 243.135895 0.241 249.079315 0.139 249.973236 0.076 250.007401 0.209 250.025269 0.708 250.037979 0.444 250.08667 100.0 250.135422 0.617 250.147614 0.743 250.165588 0.269 250.182083 0.139 256.020081 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010146297 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146297 SCANS=16573 42.033951 1.025 46.995117 0.223 50.015549 0.162 51.023094 1.634 53.038677 1.237 54.033916 0.5 56.964935 0.304 62.018501 0.46 63.023125 0.379 65.038666 2.059 68.997131 0.191 75.023026 2.86 77.038651 3.761 80.049347 0.283 81.044762 1.323 89.038651 23.142 89.0439 0.403 90.034081 0.207 91.054283 13.18 91.059296 0.193 92.049561 2.492 93.901459 0.345 95.049232 17.125 101.031082 0.156 101.038666 5.461 102.034096 0.59 102.04644 0.198 103.054321 2.376 104.049538 0.192 105.033615 1.931 105.044838 3.399 108.044456 0.388 116.049599 46.865002 116.068443 0.336 117.033684 0.434 117.057503 0.299 119.039368 0.202 119.049309 11.562 120.04451 2.633 122.071114 0.41 127.041748 0.643 128.049561 100.0 128.067078 0.816 128.071777 0.58 128.07869 0.339 129.035339 0.429 129.044846 13.932 130.02887 5.138 130.040207 2.246 130.064423 0.171 131.036758 0.275 132.04454 0.482 134.060196 11.219 138.926254 0.209 144.044571 3.219 146.060226 24.184 152.062271 0.786 153.070892 0.146 154.028748 0.461 162.022888 0.197 162.055222 22.391001 165.070084 0.507 167.072357 0.162 167.085983 1.27 169.065094 0.821 172.039612 0.792 174.903229 0.14 176.062454 3.466 177.070236 3.187 178.065842 0.184 178.07814 1.353 180.081314 1.109 190.05011 1.235 191.072922 0.378 192.08139 0.161 193.069077 0.148 193.089035 1.369 194.09668 1.078 195.080185 0.417 202.065353 0.225 203.073349 6.381 203.095688 0.152 204.081238 20.671 205.089142 1.138 206.096924 11.033 220.076675 0.306 222.091919 17.056 237.079391 0.152 250.086838 3.922 END IONS BEGIN IONS TITLE=CCMSLIB00010146298 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146298 SCANS=16574 42.033962 0.863 51.02309 0.339 53.038704 0.244 54.033932 0.308 55.521481 0.205 62.018539 0.695 65.038643 0.688 75.023186 0.369 77.038712 1.141 79.021347 0.355 80.049477 0.287 81.044823 1.799 89.038712 6.501 91.054314 5.106 92.049614 1.747 93.901527 0.189 95.049263 5.105 101.038826 1.193 103.042191 0.24 103.054337 1.74 104.049744 0.274 105.03363 2.788 105.045029 0.921 108.044525 0.598 110.06002 0.2 116.049637 31.58 117.033623 0.307 119.049332 3.106 120.044563 1.461 122.071449 1.26 127.042183 0.227 128.049652 100.0 128.067078 0.639 128.072037 0.616 129.033997 0.299 129.044891 3.967 130.028931 5.634 130.039871 0.396 131.036957 0.328 132.044449 0.496 134.060211 9.504 144.044632 3.463 146.060257 34.275002 152.062668 0.22 154.029388 0.331 156.891953 0.186 162.055222 25.355 165.069824 0.171 167.085938 0.969 172.039658 2.76 173.521088 0.223 174.902664 0.241 176.0625 0.85 177.070221 2.078 178.078079 0.872 179.087296 0.185 180.081238 0.968 190.050217 6.641 191.073715 0.461 193.08905 0.634 194.096741 1.599 203.073273 2.488 204.081177 26.986 205.088821 2.372 206.096725 44.712002 222.091827 59.716 222.14238 0.428 222.157043 0.167 232.076263 0.222 237.078995 0.278 250.086761 49.627998 250.147003 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010146299 PEPMASS=250.086 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=MCE-DRUG NAME=Cinchophen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(-c2ccccc2)nc2ccccc12 INCHI=InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) INCHIAUX=YTRMTPPVNRALON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146299 SCANS=16575 62.519108 0.177 62.523289 0.243 79.02095 0.134 81.044266 0.08 108.04409 0.106 122.071045 1.318 149.718628 0.122 156.01123 0.481 189.926132 0.442 204.082047 0.072 206.096695 0.142 207.938126 0.077 222.091339 0.103 243.135895 0.241 249.079315 0.139 249.973236 0.076 250.007401 0.209 250.025269 0.708 250.037979 0.444 250.08667 100.0 250.135422 0.617 250.147614 0.743 250.165588 0.269 250.182083 0.139 256.020081 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010146300 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=MCE-DRUG NAME=sulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 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=3 SPECTRUMID=CCMSLIB00010146300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146300 SCANS=16576 41.038643 0.31 42.033909 0.207 43.017914 0.212 43.029182 0.254 51.022964 0.994 52.018234 0.287 53.002228 0.127 53.038609 29.214001 54.010071 0.226 54.033848 1.893 55.017891 0.235 56.049515 0.747 56.979385 0.208 57.987202 1.114 58.995018 7.298 59.990253 0.568 63.022968 0.437 64.018166 0.195 65.025993 0.144 65.038551 100.0 65.041351 0.429 65.04454 0.406 66.033829 0.766 66.046387 0.128 67.041664 0.167 68.049438 1.897 69.033493 0.16 74.005882 0.938 74.015144 0.122 78.033882 0.211 79.017929 0.211 80.046677 0.262 80.049438 66.362999 80.051796 0.798 81.057297 0.116 82.065132 0.211 83.049179 0.225 83.990265 0.271 90.033836 0.215 92.045998 0.282 92.049438 94.360001 92.052147 1.245 92.055656 0.805 92.059586 0.477 92.062698 0.392 93.033516 0.496 93.057228 0.355 94.065208 0.264 96.044395 0.223 100.008751 0.519 101.016769 17.257999 108.044373 79.588997 108.04776 0.811 108.050934 0.528 108.05761 0.337 108.06118 0.313 109.052216 0.216 110.06002 15.3 111.04409 1.004 120.055664 1.05 133.076157 0.299 149.712479 0.166 149.716858 0.355 155.981171 0.55 155.988342 0.279 156.011459 82.663002 156.041397 0.617 156.049866 0.255 157.063644 0.157 160.952042 0.24 162.963226 0.686 173.524811 0.244 190.043716 0.781 256.02121 12.465 END IONS BEGIN IONS TITLE=CCMSLIB00010146301 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=MCE-DRUG NAME=sulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 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=3 SPECTRUMID=CCMSLIB00010146301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146301 SCANS=16577 65.038391 26.476999 65.042267 0.518 65.04454 0.492 68.049332 1.172 80.049263 4.712 92.049294 49.404999 92.055656 0.974 92.059586 0.577 92.062698 0.475 93.057114 0.429 94.065208 0.32 100.008606 0.628 101.016685 7.829 108.044266 43.395 108.051743 0.638 108.05761 0.408 108.06118 0.379 110.059883 14.572 120.055534 0.63 155.981171 0.665 155.988342 0.338 156.011459 100.0 156.041397 0.747 156.049866 0.308 160.952042 0.291 162.963226 0.83 173.524811 0.295 190.043716 0.945 256.02121 15.079 END IONS BEGIN IONS TITLE=CCMSLIB00010146302 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=MCE-DRUG NAME=sulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 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=3 SPECTRUMID=CCMSLIB00010146302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146302 SCANS=16578 92.049522 8.618 94.065208 0.32 101.016785 4.631 108.044388 12.559 110.060066 0.537 155.981171 0.665 155.988342 0.338 156.011414 100.0 156.041138 0.747 156.049866 0.308 162.962875 0.83 190.043762 0.945 256.021118 15.079 END IONS BEGIN IONS TITLE=CCMSLIB00010146303 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=MCE-DRUG NAME=sulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 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=3 SPECTRUMID=CCMSLIB00010146303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146303 SCANS=16579 65.038391 53.591999 65.042267 1.049 65.04454 0.995 68.049324 2.373 80.049263 9.537 92.049248 100.0 92.055649 1.971 92.059547 1.168 92.062698 0.961 93.057098 0.765 100.008606 1.271 101.01664 13.997 108.044212 83.108002 108.051651 0.85 108.05761 0.826 108.06118 0.766 110.059875 29.493999 120.055603 1.275 156.01123 2.088 END IONS BEGIN IONS TITLE=CCMSLIB00010146304 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=MCE-DRUG NAME=sulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 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=3 SPECTRUMID=CCMSLIB00010146304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146304 SCANS=16580 65.038429 1.182 68.049339 1.077 92.049309 46.027 92.055672 0.88 92.059639 0.583 93.057129 0.516 101.01667 9.428 108.044281 52.258999 108.051804 0.769 110.059891 3.624 120.05545 0.625 156.011505 100.0 156.041702 0.738 160.952042 0.35 162.963669 0.786 173.524811 0.355 190.043671 1.018 256.021851 2.487 END IONS BEGIN IONS TITLE=CCMSLIB00010146305 PEPMASS=380.166 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=MCE-DRUG NAME=KASUGAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O INCHI=InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 INCHIAUX=PVTHJAPFENJVNC-MHRBZPPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146305 SCANS=16581 41.038654 0.246 42.03389 1.097 43.017906 43.539001 43.054321 0.195 44.049549 0.442 45.033546 0.205 45.044754 2.547 51.023003 0.389 53.038609 17.861 54.033871 0.387 55.054268 0.379 56.049477 1.077 57.04475 0.21 58.06517 0.204 59.060356 3.14 65.038574 0.289 67.041679 0.18 67.054207 1.028 68.049454 1.147 69.044716 0.188 69.057281 0.226 70.065048 100.0 70.068306 1.367 70.071808 1.273 70.07383 0.83 71.060379 0.329 72.068192 0.124 74.060005 0.295 80.049492 0.227 81.033249 0.288 81.044685 1.066 82.052505 0.292 82.065071 0.839 83.048889 0.328 83.060295 2.166 83.072891 0.143 84.080696 0.741 89.034477 1.502 93.05735 0.139 94.065086 1.357 95.049049 1.498 95.060318 0.791 96.068161 0.155 98.060005 3.269 99.055283 0.167 109.02829 0.295 111.091637 0.569 112.057571 0.584 112.061203 0.49 112.075653 87.597 112.077797 1.029 112.080238 0.638 112.08329 0.976 112.089867 0.646 112.093941 0.658 113.070885 0.237 121.076004 0.258 122.059982 0.206 127.050224 0.304 138.1026 0.202 139.0867 1.892 142.049973 0.281 149.69928 0.272 149.709229 0.145 149.712845 0.315 149.715179 0.739 149.718567 0.361 149.72554 0.376 156.11322 14.582 156.128265 0.243 173.524597 0.407 173.531616 0.254 183.07663 0.698 200.103241 33.394001 292.139801 0.317 319.15155 0.253 336.17691 0.769 380.167938 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010146306 PEPMASS=380.166 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=MCE-DRUG NAME=KASUGAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O INCHI=InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 INCHIAUX=PVTHJAPFENJVNC-MHRBZPPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146306 SCANS=16582 42.033817 0.507 43.017765 5.927 45.04472 2.908 53.038456 3.181 56.04929 0.494 59.060299 3.165 67.054039 0.394 68.049324 0.447 70.064934 84.787003 70.069321 1.56 70.071808 1.453 70.07383 0.948 81.033249 0.328 81.044647 0.516 82.064972 0.735 83.048889 0.374 83.060135 1.458 84.080505 0.664 89.034431 1.715 94.06501 1.549 95.048981 1.71 95.060181 0.501 98.059822 0.937 109.02829 0.336 111.091583 0.65 112.057571 0.666 112.061203 0.559 112.075653 100.0 112.083344 1.114 112.089867 0.738 112.093941 0.751 139.086746 2.16 149.69928 0.31 149.713135 0.305 149.72554 0.429 156.113205 16.646999 156.128265 0.277 173.524689 0.464 173.531616 0.29 183.076645 0.796 200.103271 38.123001 292.139801 0.362 319.15155 0.289 336.17691 0.878 380.167938 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00010146307 PEPMASS=380.166 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=MCE-DRUG NAME=KASUGAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O INCHI=InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 INCHIAUX=PVTHJAPFENJVNC-MHRBZPPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146307 SCANS=16583 42.033817 0.598 43.017765 6.99 45.044617 2.752 53.038456 3.751 56.04929 0.583 59.060181 3.707 67.054039 0.464 68.049324 0.528 70.064896 100.0 70.069321 1.84 70.071808 1.714 70.07383 1.118 81.033249 0.387 81.044647 0.608 82.064972 0.867 83.048889 0.441 83.060135 1.72 84.080505 0.783 89.034309 2.023 94.064896 1.828 95.048897 2.017 95.060181 0.591 98.059822 1.105 109.02829 0.397 111.091354 0.656 112.0755 22.42 112.083488 0.35 139.0867 0.522 156.113388 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010146308 PEPMASS=380.166 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=MCE-DRUG NAME=KASUGAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O INCHI=InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 INCHIAUX=PVTHJAPFENJVNC-MHRBZPPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146308 SCANS=16584 45.044636 3.035 59.060207 3.334 70.064926 6.916 89.03434 1.41 95.049019 0.409 111.091568 0.669 112.075493 100.0 112.083305 1.441 112.089394 0.954 112.093796 0.847 139.086578 2.075 156.113098 21.518999 156.128265 0.358 173.531616 0.374 183.076569 0.962 200.10321 49.280998 292.140503 0.444 319.15155 0.373 336.177216 1.135 380.167938 1.075 END IONS BEGIN IONS TITLE=CCMSLIB00010146309 PEPMASS=380.166 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=MCE-DRUG NAME=KASUGAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O INCHI=InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 INCHIAUX=PVTHJAPFENJVNC-MHRBZPPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146309 SCANS=16585 45.044872 2.908 59.060493 3.165 70.065208 10.366 89.034637 1.496 94.065262 0.697 95.049316 0.37 111.091789 0.65 112.057571 0.666 112.061203 0.559 112.075806 100.0 112.090553 0.503 112.09407 0.751 139.086884 2.16 149.69928 0.31 149.713135 0.305 149.72554 0.429 156.113327 15.263 173.524689 0.464 183.076721 0.796 200.103378 26.35 292.13913 0.362 336.176056 0.324 END IONS BEGIN IONS TITLE=CCMSLIB00010146310 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146310 SCANS=16586 42.03392 5.249 43.041733 0.619 43.689358 0.827 43.691769 1.223 44.04958 1.067 50.015156 0.393 51.022984 2.006 52.030796 0.412 53.03862 0.506 56.049526 7.492 57.057343 1.365 58.065205 7.588 59.049179 4.201 63.022945 0.791 65.038574 16.393 66.04641 0.933 67.041618 0.33 68.049477 3.03 69.044693 0.36 70.06514 22.299999 71.073006 1.605 72.08078 1.673 74.015091 0.631 75.022934 0.35 76.030716 0.531 77.038567 2.259 78.046394 1.05 79.054214 3.911 80.049461 6.315 81.044716 0.411 82.052544 0.882 82.065132 2.091 83.060364 1.867 83.072945 0.519 84.080826 2.715 86.060219 0.483 87.022919 0.381 89.038559 1.184 90.046394 0.476 91.041679 0.286 91.05423 2.762 92.025658 0.468 92.049454 2.09 93.033501 3.043 93.057312 2.513 94.065292 1.293 95.049141 6.72 96.080826 1.784 97.076141 0.466 98.015083 0.893 98.084007 1.298 99.022911 0.345 100.075775 5.987 102.04641 0.817 103.054222 0.935 104.049469 3.396 105.044746 0.937 105.057289 0.622 105.069908 0.614 106.05265 0.252 106.06514 6.712 107.049149 2.623 108.04438 4.304 108.057014 0.279 108.080772 1.346 110.01519 0.338 111.022972 0.329 111.04406 3.114 114.091393 14.049 114.100586 0.557 115.05426 1.985 116.049576 0.285 117.057312 0.872 118.065155 4.53 119.03653 0.307 119.049049 0.25 119.06041 0.792 119.073006 1.232 120.044411 36.130001 120.046745 0.442 120.049362 0.275 120.080811 0.639 121.052261 20.905001 121.064758 2.979 122.015114 0.744 122.060188 0.616 123.022926 0.412 123.067848 0.498 124.030785 0.268 126.04641 1.64 127.054184 0.324 128.062164 0.299 129.070023 2.257 130.065155 1.621 131.049164 0.389 131.06041 6.029 131.072937 0.408 132.044434 4.97 132.068237 1.419 132.080917 0.619 133.052292 1.575 133.076035 0.269 134.048553 0.4 134.060104 11.911 134.096542 0.72 135.067947 2.913 135.08046 0.618 136.063797 0.635 136.075775 27.447001 136.088196 0.509 139.054276 0.749 141.070038 0.591 143.049103 0.511 145.051956 0.254 145.064941 0.542 145.076065 0.655 146.06012 1.682 146.083954 1.808 147.055298 1.389 147.067841 0.688 148.07576 4.25 149.083633 5.727 149.704315 0.367 149.711151 0.468 149.714493 0.964 149.717789 0.912 149.720016 0.453 149.721756 0.605 149.726273 0.389 150.046463 2.789 150.077621 0.597 150.091446 41.477001 151.054245 0.5 152.062119 12.351 153.069916 5.092 154.077682 0.464 155.060425 0.328 155.085663 6.08 156.06839 0.386 157.064987 4.73 157.07608 1.303 158.060104 1.935 159.055328 0.516 159.067917 0.362 159.091721 2.58 160.063187 3.729 160.075668 0.502 161.070984 1.23 161.083679 0.296 161.107285 0.443 162.076599 0.525 162.091507 11.507 163.099594 0.59 164.107162 1.206 165.07016 1.935 173.071152 0.715 173.515335 0.487 173.524261 0.912 173.526611 0.798 174.078949 0.964 174.091736 1.009 174.115311 0.418 175.086777 21.638 175.123215 0.548 176.094604 0.266 177.102539 2.14 178.110123 1.113 183.080765 9.158 189.102402 7.172 190.101242 0.579 190.10495 0.278 190.110214 100.0 190.118256 0.423 190.120483 0.611 190.130615 0.614 191.118057 5.703 192.125977 1.492 193.133667 1.582 203.118179 1.855 204.126038 0.358 205.13382 50.707001 205.14505 0.305 206.141602 2.861 216.12645 0.506 217.133865 0.606 219.113205 0.936 219.149231 0.712 231.149536 2.78 233.165222 3.943 235.144287 50.890999 244.133484 2.832 249.159912 6.573 393.217499 55.641998 END IONS BEGIN IONS TITLE=CCMSLIB00010146311 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146311 SCANS=16587 42.033966 4.184 43.689358 1.486 43.691769 2.198 44.049614 1.918 56.049564 10.894 57.0574 0.753 58.065205 13.638 59.04924 3.941 68.049576 1.176 70.06517 40.077 71.073006 2.885 72.080803 3.006 80.049515 0.696 82.065155 3.758 84.080856 4.879 86.060219 0.867 91.054329 2.181 93.057419 1.306 94.065353 2.324 96.080849 3.207 97.076256 0.838 98.084564 0.714 100.075775 10.759 106.065231 4.487 107.049286 1.453 114.091415 25.25 114.100586 1.001 115.054337 0.989 118.065201 8.141 119.073044 2.215 120.044548 15.827 121.052376 16.731001 121.064705 5.355 122.060371 1.108 123.067917 0.891 129.070023 4.056 132.081207 1.113 133.052551 1.596 134.048553 0.718 134.060181 20.361 134.096741 1.294 135.068024 4.72 136.063797 1.141 136.075836 39.271999 136.088196 0.914 141.070129 1.063 143.049103 0.918 145.065033 0.974 146.06041 1.054 146.083954 1.658 148.075867 7.531 149.083633 10.292 150.077621 1.073 150.091476 26.268999 153.069916 2.528 155.085663 10.928 157.064987 8.5 162.076599 0.943 162.091553 20.681 163.099594 1.061 164.107162 2.168 165.07016 3.477 173.515335 0.875 173.521637 1.456 173.523911 1.579 173.526871 1.434 174.091766 1.813 175.087006 3.917 175.123215 0.986 177.102631 3.846 178.110123 2.0 183.080765 16.459 189.102432 4.72 190.110321 49.625999 190.130615 1.103 191.118088 6.818 192.125977 2.681 193.133667 2.843 203.118179 3.333 205.133896 52.123001 206.141602 5.142 216.12645 0.909 217.133865 1.09 219.113251 1.236 219.149231 1.28 231.149536 4.996 233.165222 7.086 235.144531 27.493999 244.133484 5.089 249.159912 11.813 393.217499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146312 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146312 SCANS=16588 42.033966 8.43 44.049614 3.865 56.04958 21.952 57.0574 1.518 58.06522 23.99 59.049252 7.941 68.049576 2.371 70.065186 80.758003 71.07299 5.813 72.080826 5.588 80.049515 1.403 82.065208 7.573 84.080894 9.832 86.060219 1.748 91.054329 4.395 93.057419 2.632 94.065353 4.684 96.080887 6.462 97.076256 1.688 98.084564 1.438 100.075821 17.601 106.065247 9.043 107.049286 2.928 114.091476 41.758999 114.100586 2.016 115.054337 1.992 118.065239 16.405001 119.073189 4.463 120.044579 31.893 121.052383 33.713001 121.064705 10.79 122.060371 2.233 123.067917 1.795 129.070038 8.173 132.081207 2.243 133.052551 3.215 134.048553 1.447 134.060211 41.029999 134.096741 2.608 135.068039 9.512 136.063736 2.298 136.075897 79.136002 136.08815 1.457 141.069977 2.142 143.049103 1.85 145.065033 1.962 146.06041 2.125 146.083954 3.34 148.075912 15.176 149.083649 5.829 150.077621 2.162 150.091553 52.935001 153.070007 5.093 155.085739 22.02 157.065094 11.239 162.076599 1.9 162.091629 41.673 164.107208 3.923 165.070419 7.007 173.521637 2.934 174.091766 3.653 175.087082 7.893 177.102707 7.633 183.080994 10.8 189.102493 6.653 190.110413 100.0 191.11821 10.44 192.126083 5.403 203.118332 6.306 205.134094 26.761 206.142075 1.574 216.12645 1.832 219.113251 2.491 231.149734 1.381 233.165283 10.7 235.144745 25.836 249.159973 2.478 END IONS BEGIN IONS TITLE=CCMSLIB00010146313 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146313 SCANS=16589 43.689358 1.486 43.691769 2.198 114.090775 1.163 150.091125 1.119 173.523911 1.579 173.526886 1.434 183.080124 2.192 190.109299 1.054 205.133514 3.919 231.149185 1.104 235.144043 3.1 249.159653 7.783 393.217529 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146314 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146314 SCANS=16590 42.033962 2.578 44.049618 2.169 56.049538 8.166 58.065189 26.165001 59.049191 1.965 70.06514 50.183998 71.073021 4.196 72.08078 5.767 82.065063 4.511 84.080803 6.09 96.080803 5.054 100.075737 20.643 106.065155 1.799 114.091385 48.442001 118.065163 15.025 119.072876 3.712 120.044441 6.875 121.052361 9.859 121.06469 3.727 129.070007 3.682 134.06012 22.274 135.067993 3.729 136.063858 2.026 136.07576 56.432999 136.088226 1.754 141.070297 1.902 148.07579 9.337 149.083633 19.746 150.0914 50.188 153.069672 1.765 155.085571 17.283001 157.064926 16.306999 162.091446 31.26 163.099594 2.035 164.107117 4.159 165.069839 5.167 173.515335 1.679 173.526855 2.609 174.091782 2.868 175.086639 1.808 175.123215 1.891 177.102554 7.38 178.110123 3.838 183.08078 31.577 189.102402 9.056 190.110229 92.351997 190.130615 2.117 191.117996 13.08 192.125732 2.311 193.133667 5.455 203.118042 6.395 205.133865 100.0 206.141525 9.865 217.133865 2.09 219.149231 2.456 231.149582 9.585 233.165176 13.594 235.144485 52.748001 244.133484 9.764 249.160065 22.664 393.216827 9.807 END IONS BEGIN IONS TITLE=CCMSLIB00010146315 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146315 SCANS=16591 42.033958 8.43 44.049652 3.865 56.049568 21.25 58.065216 23.99 59.049229 6.87 68.049515 2.371 70.065186 80.758003 71.072983 4.599 72.080841 5.588 82.065201 6.906 84.080879 9.832 91.05439 4.395 93.057182 1.778 94.065353 4.684 96.080795 6.462 97.076256 1.688 100.075813 17.601 106.065216 8.451 107.049271 2.928 114.091469 41.758999 114.100586 2.016 115.054489 1.992 118.065201 16.009001 119.07309 4.463 120.044548 31.893 121.052376 33.713001 121.064758 10.79 122.060661 1.795 123.067841 1.795 129.069992 8.173 132.080917 2.243 133.052414 2.858 134.060181 41.029999 134.096832 2.608 135.068039 9.512 136.063721 2.057 136.075867 79.136002 141.069946 2.142 143.049103 1.85 145.06488 1.767 146.084137 2.672 148.075928 15.176 149.083572 5.222 150.077621 2.162 150.091522 52.935001 153.070099 5.093 155.085709 22.02 157.065018 11.002 162.091568 41.673 164.106995 3.923 165.070297 6.717 173.521637 2.934 174.091507 2.48 175.087189 7.893 177.102661 7.633 183.081039 10.8 189.102478 6.162 190.110382 100.0 191.118164 10.44 192.12619 5.403 203.118546 6.306 205.134064 26.761 216.12645 1.832 219.113495 2.355 233.165207 10.7 235.144745 25.836 249.159973 2.478 END IONS BEGIN IONS TITLE=CCMSLIB00010146316 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146316 SCANS=16592 43.689323 1.486 43.691799 2.198 114.090775 1.163 150.091293 1.007 173.526886 1.434 183.080154 2.192 190.109299 1.054 205.133514 3.919 235.144043 3.1 249.159729 6.001 393.21756 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146317 PEPMASS=393.217 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=MCE-DRUG NAME=naftopidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146317 SCANS=16593 42.033989 2.578 44.049618 2.169 56.04958 8.166 58.065224 25.457001 59.049191 1.965 70.065186 50.183998 71.073067 4.196 72.080826 5.147 82.06517 4.008 84.080872 6.09 96.080826 5.054 100.075813 20.643 114.091454 47.001999 118.065254 15.025 119.073074 3.712 120.044487 6.424 121.052383 9.859 121.064796 3.727 129.070114 3.132 134.060196 22.274 135.068329 3.086 136.075867 55.314999 141.070297 1.902 148.075851 9.288 149.083725 19.490999 150.091492 49.659 155.085648 17.283001 157.065033 16.306999 162.091537 29.323 163.099884 2.035 164.107361 3.202 165.069992 5.167 173.526855 2.609 174.091721 2.781 177.102615 7.38 178.110229 3.036 183.080856 31.577 189.102585 7.431 190.110336 92.351997 190.130447 2.117 191.118088 13.08 192.125809 2.311 193.13382 4.169 203.118149 6.395 205.133987 100.0 206.141617 9.865 217.133865 2.09 219.149231 2.456 231.149841 9.585 233.165375 13.594 235.144653 52.748001 244.133606 9.764 249.160202 22.664 393.216888 9.807 END IONS BEGIN IONS TITLE=CCMSLIB00010146318 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146318 SCANS=16594 43.91095 1.377 43.913406 2.087 91.054276 0.754 103.054184 0.719 115.054314 1.422 116.049515 1.282 120.044708 0.729 128.061981 9.803 129.070312 0.607 134.060257 0.83 143.085495 6.857 145.064697 0.81 149.700851 0.264 149.707916 0.527 149.710632 0.41 149.713028 0.554 149.715866 1.909 149.719376 0.615 149.722702 0.578 149.72644 0.3 149.730621 0.354 165.070053 1.878 167.085983 1.036 173.518524 0.674 173.524826 1.009 173.530792 0.762 178.078262 0.723 179.085861 2.181 192.093826 0.849 193.089157 1.434 194.096893 1.532 202.077805 1.134 204.081055 0.95 205.104767 0.617 206.096436 0.898 207.117447 0.696 210.079117 0.814 211.086807 5.53 217.088303 0.688 218.096664 1.538 219.104492 3.092 221.070786 0.924 223.086884 16.669001 224.094742 10.672 232.112305 0.586 233.120041 0.946 234.128204 0.803 235.086868 10.73 237.102066 1.889 260.130707 0.935 297.102325 0.665 311.118011 2.356 313.133972 1.431 323.117706 1.021 324.125092 1.075 325.134155 0.629 325.170532 1.361 337.133636 4.987 338.141144 2.27 351.14856 1.27 352.156525 0.595 353.164917 77.893997 395.211975 100.0 395.331787 0.598 413.222168 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010146319 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146319 SCANS=16595 43.91095 1.377 43.913406 2.087 91.054276 0.754 103.054184 0.719 115.054314 1.422 116.049515 1.282 120.044708 0.729 128.061981 9.803 129.070312 0.607 134.060257 0.83 143.085495 6.857 145.064697 0.81 165.070053 1.878 167.085983 1.036 173.518524 0.674 173.525742 1.009 173.530792 0.762 178.078262 0.723 179.085861 2.181 192.093826 0.849 193.089157 1.434 194.096893 1.532 202.077805 1.134 204.081055 0.95 205.104767 0.617 206.096436 0.898 207.117447 0.696 210.079117 0.814 211.086807 5.53 217.088303 0.688 218.096664 1.538 219.104492 3.092 221.070786 0.924 223.086884 16.669001 224.094742 10.672 232.112305 0.586 233.120041 0.946 234.128204 0.803 235.086868 10.73 237.102066 1.889 260.130707 0.935 297.102325 0.665 311.118011 2.356 313.133972 1.431 323.117706 1.021 324.125092 1.075 325.134155 0.629 325.170532 1.361 337.133636 4.987 338.141144 2.27 351.14856 1.27 352.156525 0.595 353.164917 77.893997 395.211975 100.0 395.331787 0.598 413.222168 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010146320 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146320 SCANS=16596 91.054276 0.968 103.054184 0.923 115.054314 1.825 116.049515 1.646 120.044708 0.936 128.061981 12.586 129.070312 0.78 134.060257 1.065 143.085495 8.803 145.064697 1.04 165.070053 2.411 167.085983 1.33 173.525711 1.295 173.53096 0.767 178.078262 0.928 179.085861 2.8 192.093826 1.09 193.089157 1.841 194.096893 1.967 202.077805 1.455 204.081055 1.219 205.104767 0.792 206.096436 1.153 207.117447 0.894 210.079117 1.046 211.086807 7.099 217.088303 0.883 218.096664 1.974 219.104492 3.97 221.070786 1.186 223.086884 21.399 224.094742 13.701 232.112305 0.753 233.120041 1.214 234.128204 1.031 235.086868 13.775 237.102066 2.425 260.130707 1.201 297.102325 0.854 311.118011 3.025 313.133972 1.837 323.117706 1.31 324.125092 1.38 325.134155 0.807 325.170532 1.747 337.133636 6.402 338.141144 2.914 351.14856 1.63 352.156525 0.763 353.164917 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146321 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146321 SCANS=16597 43.910954 1.377 43.913403 2.087 173.523819 0.858 173.530655 0.762 395.211945 100.0 395.331787 0.598 413.222229 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010146322 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146322 SCANS=16598 43.910942 1.425 43.913414 2.147 173.518524 0.951 173.527695 1.2 395.212036 100.0 413.222015 1.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146323 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146323 SCANS=16599 91.054276 0.968 103.054184 0.923 115.054314 1.825 116.049515 1.646 120.044708 0.936 128.062103 12.586 129.070312 0.78 134.060257 1.065 143.085617 8.803 145.064697 1.04 165.070053 2.411 167.085983 1.33 173.525711 1.295 178.078262 0.928 179.085861 2.8 192.093826 1.09 193.089157 1.841 194.096893 1.967 202.078003 1.455 204.081055 1.219 205.104767 0.792 206.096436 1.153 207.117447 0.894 210.079117 1.046 211.086929 7.099 217.088303 0.883 218.096802 1.974 219.104553 3.97 221.070786 1.186 223.087006 21.399 224.094849 13.701 232.112305 0.753 233.120041 1.214 234.128204 1.031 235.087051 13.775 237.102432 2.425 260.130707 1.201 297.102325 0.854 311.118164 3.025 313.133972 1.837 323.117706 1.31 324.125092 1.38 325.134155 0.807 325.170532 1.747 337.133759 6.402 338.141144 2.914 351.14856 1.63 352.156525 0.763 353.164978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146324 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146324 SCANS=16600 43.910954 1.377 43.913437 2.087 173.530655 0.762 395.211975 100.0 395.331787 0.598 413.222321 3.041 END IONS BEGIN IONS TITLE=CCMSLIB00010146325 PEPMASS=413.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LHF-535 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5- INCHIAUX=DBNZTRPIBJSUIX-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146325 SCANS=16601 43.910942 1.425 43.913414 2.147 173.527695 1.2 395.212036 100.0 413.223297 1.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146326 PEPMASS=426.154 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=MCE-DRUG NAME=ACT-709478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1 INCHI=InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31) INCHIAUX=LSYANGLAZUZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146326 SCANS=16602 41.038685 0.09 42.033936 0.128 47.029221 0.162 47.34893 0.13 47.351521 0.173 49.768063 0.201 50.015163 0.349 50.023464 0.059 51.004147 0.137 51.022995 1.178 52.018257 0.073 52.030792 0.133 53.038651 0.379 54.033894 0.854 57.013542 0.435 57.044746 0.123 59.029224 0.067 61.007298 0.055 62.015133 0.244 63.022949 4.65 64.018227 0.212 65.019775 0.259 65.038589 4.124 66.046547 0.085 68.005699 0.092 69.044731 0.458 70.021324 0.191 74.015114 0.814 75.004066 0.135 75.022934 0.946 76.018173 1.468 76.030754 0.767 77.01976 0.203 77.038582 1.184 78.033829 0.179 78.04641 1.399 79.029114 0.058 79.054237 0.118 80.049461 0.135 81.013519 0.283 81.033516 0.09 83.02916 0.781 83.047806 7.134 83.050064 0.125 85.007187 0.077 86.015099 0.289 87.022934 0.605 88.011932 0.091 88.030777 0.188 89.038589 5.442 90.033867 4.265 91.041641 0.105 91.054268 2.304 92.005714 0.113 92.049591 0.064 94.021355 0.535 95.049164 1.371 96.036987 0.055 96.044411 0.162 96.055618 1.569 97.063499 0.081 98.015114 0.541 99.022926 0.142 100.030815 0.079 101.019768 0.395 101.038574 0.098 102.033836 0.4 102.046425 2.239 103.029076 1.572 103.05426 0.296 104.062088 0.161 105.013573 0.125 105.044762 0.619 107.029182 0.571 108.044434 0.283 109.044868 8.408 109.046898 0.076 111.022964 0.093 112.011948 0.056 113.038612 0.173 114.027603 0.761 114.04644 0.389 115.046638 0.055 115.049438 0.211 115.054276 41.910999 115.057747 0.443 115.060402 0.154 115.063126 0.054 116.036903 0.153 116.062096 1.252 117.013657 0.062 117.044769 2.593 117.069939 0.11 118.021355 0.245 118.052605 1.37 119.029274 0.122 119.04921 0.149 119.06041 0.204 119.999458 0.146 120.037048 0.135 120.044418 0.207 121.007309 0.223 121.025978 0.101 121.039658 2.265 122.015137 0.9 123.022957 0.335 123.060562 0.065 124.030762 0.118 125.019775 0.088 125.038651 0.081 126.046478 0.557 127.035423 0.569 127.054314 1.958 128.049637 0.084 128.056427 0.12 128.062103 19.483999 128.064392 0.16 128.067413 0.159 129.044769 3.569 129.064087 0.137 129.069916 29.761999 129.072174 0.326 129.075058 0.272 129.080338 0.058 130.040024 0.505 130.072052 0.086 130.077774 15.611 130.080063 0.231 130.08223 0.129 131.029221 0.15 131.060471 0.402 132.055771 0.744 133.041946 0.068 133.044891 4.255 134.052765 0.19 135.055389 5.531 135.060471 0.615 137.039261 0.068 138.027649 1.959 138.046539 0.061 139.035507 0.313 139.054321 0.657 142.052612 0.058 143.029266 0.487 143.047928 0.497 143.060455 0.083 144.033783 0.068 144.037064 3.628 145.06488 1.192 145.076035 0.149 146.052734 0.951 147.035446 0.268 147.055374 0.067 147.060516 0.296 148.06839 0.386 149.076248 0.373 149.714493 0.125 149.716171 0.224 151.035492 1.412 153.051071 0.247 155.060516 0.695 156.055664 8.677 157.044907 0.495 157.064728 0.138 158.071686 0.143 159.041794 7.084 159.045135 0.105 159.060577 5.523 159.063507 0.064 161.040115 0.093 161.076721 0.143 162.027771 0.08 163.035599 0.278 164.035187 0.101 164.04335 14.408 164.051392 0.107 165.051254 0.137 170.071442 0.077 171.04184 0.278 173.057571 0.11 173.082352 0.078 173.522141 0.18 173.525467 0.207 173.529175 0.135 174.066483 1.504 177.051346 1.593 178.059174 0.177 179.066971 3.98 181.046219 0.209 182.034042 0.381 182.058823 0.07 183.041855 0.267 183.066772 5.358 184.049789 1.37 191.041824 0.3 197.057465 0.312 199.030121 0.302 199.039169 0.155 199.049301 0.075 199.053116 0.089 199.055939 0.193 199.05896 0.222 199.062149 0.747 199.064346 0.416 199.073074 100.0 199.081787 0.596 199.083939 0.734 199.087021 0.312 199.090225 0.149 199.093384 0.138 199.09584 0.086 199.099533 0.078 199.10733 0.207 199.116653 0.316 199.129059 0.134 200.076294 0.156 200.082138 0.217 200.08493 0.079 200.093292 26.721001 200.104156 0.153 200.107178 0.071 201.077469 0.143 207.062073 0.163 226.073425 0.166 291.099243 0.217 408.144623 0.401 426.1539 9.135 END IONS BEGIN IONS TITLE=CCMSLIB00010146327 PEPMASS=426.154 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=MCE-DRUG NAME=ACT-709478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1 INCHI=InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31) INCHIAUX=LSYANGLAZUZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146327 SCANS=16603 47.34893 0.292 47.351521 0.391 54.033905 0.362 57.044651 0.261 69.044708 0.737 83.047737 9.524 90.033821 0.794 96.055565 3.542 105.044731 1.398 109.0448 0.692 115.054428 1.921 116.061699 0.274 117.044838 1.212 118.05262 2.135 128.062225 0.818 129.070038 1.738 130.07782 5.459 131.060577 0.45 132.055664 1.68 135.055374 6.181 143.04805 1.016 145.075928 0.275 155.060959 0.377 156.055725 5.255 157.064728 0.312 158.072296 0.271 159.042099 2.072 159.060562 2.957 161.076721 0.322 164.043457 5.018 173.529175 0.305 174.066483 3.396 177.051468 0.609 179.067093 3.841 183.066879 4.667 184.049957 0.539 199.030121 0.682 199.038528 0.351 199.07312 100.0 199.10733 0.467 199.116653 0.713 199.129059 0.302 200.093353 28.879 207.062073 0.368 226.073425 0.374 291.099243 0.489 408.144623 0.906 426.1539 20.622 END IONS BEGIN IONS TITLE=CCMSLIB00010146328 PEPMASS=426.154 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=MCE-DRUG NAME=ACT-709478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1 INCHI=InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31) INCHIAUX=LSYANGLAZUZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146328 SCANS=16604 54.033905 0.482 57.044651 0.348 69.044708 0.981 83.047783 12.683 90.033821 1.057 96.055626 4.717 105.044823 1.861 109.0448 0.922 115.054428 2.557 116.061699 0.365 117.044838 1.614 118.05265 2.843 128.062225 1.089 129.070038 2.314 130.07785 7.269 131.060577 0.6 132.055695 2.238 135.05542 8.231 143.04805 1.353 145.075928 0.367 155.060959 0.502 156.055771 6.998 157.064728 0.416 158.072296 0.361 159.041977 2.759 159.060593 3.938 164.043442 6.683 174.066513 4.522 177.051468 0.811 179.067108 5.115 183.066956 6.215 184.049957 0.718 199.030029 0.643 199.038528 0.467 199.073166 100.0 199.107803 0.549 199.116592 0.735 200.093414 21.417 291.099823 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010146329 PEPMASS=426.154 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=MCE-DRUG NAME=ACT-709478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1 INCHI=InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31) INCHIAUX=LSYANGLAZUZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146329 SCANS=16605 47.34893 1.418 47.351521 1.894 173.529175 1.477 199.072632 15.593 200.09285 3.861 408.144287 4.392 426.153778 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146330 PEPMASS=426.154 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=MCE-DRUG NAME=ACT-709478 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1 INCHI=InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31) INCHIAUX=LSYANGLAZUZYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146330 SCANS=16606 83.047539 2.263 96.055397 1.365 105.044487 0.499 118.052467 0.439 130.077591 0.788 132.055573 0.517 135.055206 1.651 156.055588 2.037 159.042938 0.291 159.060425 0.864 161.076721 0.322 164.043549 0.772 174.06633 0.672 179.067047 1.365 183.066727 2.449 199.030197 0.682 199.07309 100.0 199.106918 0.467 199.116714 0.713 199.129059 0.302 200.093323 28.879 207.062073 0.368 226.073425 0.374 291.098877 0.489 408.145142 0.55 426.155945 1.137 END IONS BEGIN IONS TITLE=CCMSLIB00010146331 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146331 SCANS=16607 42.033905 3.736 42.778328 0.204 43.017933 0.297 43.350414 0.66 43.352818 0.538 44.013138 0.216 44.049545 0.491 44.97942 11.057 46.995056 0.632 53.038616 1.481 54.033867 0.467 55.014221 0.147 55.054268 15.9 56.049511 4.004 57.987198 0.41 58.995018 33.544998 65.038574 84.998001 65.041183 0.356 66.046402 2.886 67.041649 5.99 67.054237 0.711 68.049469 1.626 68.979271 0.262 69.057281 0.789 69.06987 0.277 70.994995 6.9 75.022911 0.355 79.054214 5.429 80.049469 5.256 81.057289 0.22 81.069862 7.001 82.065109 49.962002 82.067307 0.811 82.995018 0.155 83.029121 0.291 83.085472 0.176 84.002823 7.719 84.080803 0.946 91.05423 0.271 93.069901 0.319 94.065125 0.343 95.049149 0.545 95.07296 0.569 96.044357 0.151 97.010651 12.711 98.018463 0.407 99.026291 26.635 99.02964 0.271 100.075691 0.143 107.029106 0.204 108.080795 0.348 109.044823 0.294 110.096436 63.488998 110.099709 0.637 110.102249 0.28 113.039749 0.215 122.040092 6.114 123.035233 0.32 124.021576 1.253 127.122841 0.243 128.062317 0.143 128.106995 40.554001 128.109451 0.746 128.112457 0.367 133.044846 0.85 139.001251 2.175 146.052704 0.178 149.700348 0.187 149.705002 0.297 149.712906 0.396 149.716278 0.622 149.725418 0.273 149.729736 0.189 157.04483 0.382 159.060455 0.194 160.068558 0.118 161.063675 0.481 165.01709 0.341 171.101761 0.217 171.104187 0.569 171.112915 87.734001 171.121506 0.625 171.124146 0.205 171.147003 0.324 172.055878 0.319 173.517487 0.328 173.522598 0.475 173.525162 0.458 173.526978 0.565 173.53006 0.433 174.071564 0.543 175.079376 1.058 176.087234 1.467 186.071594 0.405 187.079422 0.567 192.027939 5.655 193.048233 0.237 203.032669 0.11 204.028122 0.225 205.036072 0.212 220.008896 0.79 220.020889 0.462 220.03952 0.146 220.042908 0.175 220.046799 0.435 220.049622 0.44 220.054535 0.942 220.059479 100.0 220.071854 0.373 220.109772 0.612 390.164429 33.210999 END IONS BEGIN IONS TITLE=CCMSLIB00010146332 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146332 SCANS=16608 42.033928 1.04 43.350414 0.66 43.352818 0.538 55.054276 0.811 56.049515 1.287 58.995007 2.322 65.038567 7.289 67.054306 0.308 68.049461 0.542 79.054298 0.573 81.069862 2.979 82.065102 12.367 84.081062 0.367 97.010796 0.904 99.026245 6.193 110.096458 27.84 122.04026 1.136 124.021568 0.351 128.10704 15.89 139.001129 0.504 171.112961 32.633999 171.147003 0.324 173.517487 0.328 173.521805 0.436 173.527191 0.565 173.53006 0.433 176.087524 0.354 192.02803 1.321 220.008896 0.79 220.020889 0.462 220.05957 100.0 220.109772 0.612 390.164429 33.210999 END IONS BEGIN IONS TITLE=CCMSLIB00010146333 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146333 SCANS=16609 42.033928 1.224 55.054276 0.954 56.04948 1.514 58.995007 2.731 65.038559 8.574 67.054306 0.362 68.049461 0.638 79.054298 0.674 81.069855 3.505 82.065086 14.548 84.081062 0.432 97.010796 1.064 99.02623 7.285 110.096443 29.667 122.04026 1.336 124.021568 0.413 128.107025 18.691999 139.001129 0.593 171.113098 9.336 173.528046 0.438 173.530716 0.509 176.087524 0.417 192.02803 1.554 220.008942 0.684 220.020798 0.429 220.05957 100.0 220.10939 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010146334 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146334 SCANS=16610 43.350414 1.989 43.352818 1.621 110.096336 9.709 128.106918 9.079 171.112778 98.262001 171.147003 0.975 173.526627 1.701 173.529175 0.963 220.05928 53.368999 390.164429 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146335 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146335 SCANS=16611 56.049603 0.515 65.038666 0.455 81.069885 1.042 82.065125 5.829 99.026451 0.522 110.096481 27.84 128.107071 13.382 171.113098 32.345001 173.517487 0.328 173.521805 0.436 220.008865 0.79 220.020966 0.462 220.059631 100.0 220.110123 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010146336 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146336 SCANS=16612 42.033928 1.224 55.054276 0.954 56.04948 1.514 58.995007 2.731 65.038582 8.574 67.054306 0.362 68.049461 0.638 79.054298 0.674 81.069885 3.505 82.065132 14.548 84.081062 0.432 97.010796 1.064 99.026283 7.285 110.096481 29.667 122.04026 1.336 124.021568 0.413 128.107056 18.691999 139.001129 0.593 171.113113 9.336 173.530716 0.509 176.087524 0.417 192.02803 1.554 220.008942 0.684 220.020798 0.429 220.059586 100.0 220.10939 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010146337 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146337 SCANS=16613 43.350414 1.989 43.352818 1.621 110.096321 9.709 128.106934 9.079 171.112793 98.262001 171.147003 0.975 173.529175 0.963 220.059296 53.368999 390.164459 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146338 PEPMASS=390.165 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=MCE-DRUG NAME=Ibiglustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1 INCHIAUX=YFHRCLAKZBDRHN-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146338 SCANS=16614 56.049603 0.515 65.038666 0.455 81.069885 1.042 82.065155 5.829 99.026451 0.522 110.096519 27.84 128.107117 13.382 171.113144 32.345001 173.517487 0.328 220.008865 0.79 220.020966 0.462 220.059662 100.0 220.110123 0.612 END IONS BEGIN IONS TITLE=CCMSLIB00010146339 PEPMASS=403.145 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=MCE-DRUG NAME=Setipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146339 SCANS=16615 42.033897 0.249 50.015121 0.603 51.022957 11.847 53.038631 1.727 57.013531 0.321 58.028618 0.588 63.022926 0.415 65.038567 0.343 69.033264 0.352 74.015076 0.61 75.022896 7.116 76.030708 0.791 77.038551 8.039 81.013489 0.247 83.029114 0.397 86.015053 0.245 87.022919 1.081 89.038544 0.234 91.054199 7.773 95.045631 0.144 95.049141 24.025 95.052628 0.153 98.01506 0.296 99.022903 0.56 100.030754 0.152 101.038597 0.885 103.054192 1.968 105.013496 0.148 105.044731 3.359 107.029137 0.505 109.044762 0.176 114.033737 0.163 115.054207 7.94 116.062035 0.637 117.069847 9.059 119.049164 2.944 120.03685 0.211 125.038567 1.858 126.04641 10.804 127.054237 26.459 128.062103 0.18 129.044739 2.374 131.029129 0.929 133.044769 2.193 137.038605 0.622 138.04631 0.432 139.054184 1.192 140.049469 0.554 141.069977 0.369 143.049133 0.78 144.056915 0.325 145.044815 1.789 145.056091 0.196 145.058655 0.481 145.064774 77.665001 145.071533 0.663 145.075165 0.273 146.040039 0.4 146.052597 0.988 147.047897 0.155 147.060394 0.979 148.055801 0.469 149.702194 0.249 149.712097 0.463 149.713837 0.534 149.716858 0.595 149.719482 0.177 149.720825 0.4 149.731583 0.217 153.044708 0.395 154.065094 0.612 155.019318 0.604 155.02536 0.436 155.039444 0.283 155.041702 0.517 155.049118 100.0 155.056824 0.667 155.060349 41.429001 155.067749 0.29 155.079102 0.54 156.037033 0.144 156.057404 0.289 157.044785 4.011 158.04007 1.753 158.052597 0.487 159.06044 2.263 161.063339 0.287 162.071365 1.442 163.055374 3.526 164.049515 1.927 165.057327 0.439 166.065186 1.334 167.073044 0.147 170.06012 0.263 172.051147 0.139 172.05574 18.538 173.051071 3.083 173.05481 0.247 173.059052 0.137 173.063599 32.139999 173.072342 0.212 173.522141 0.438 173.525055 0.453 174.071472 2.496 175.055786 0.457 176.087128 0.477 183.067902 0.207 184.055786 6.857 185.063614 16.879 186.071442 27.841999 186.081192 0.18 187.066727 0.141 187.079117 0.328 188.087067 2.347 204.082245 1.368 220.077042 0.966 232.024261 0.284 232.035065 0.314 232.077164 58.716999 232.130966 0.413 247.088257 0.391 403.145264 1.954 END IONS BEGIN IONS TITLE=CCMSLIB00010146340 PEPMASS=403.145 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=MCE-DRUG NAME=Setipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146340 SCANS=16616 58.028557 0.768 69.033264 0.46 103.054031 0.655 117.069656 1.121 127.054329 4.107 141.069977 0.482 145.064743 30.016001 145.075043 0.357 147.060394 1.28 148.055847 0.613 155.019318 0.79 155.02536 0.57 155.049149 100.0 155.06073 10.529 155.079102 0.706 159.060501 2.958 161.063232 0.375 162.071365 1.885 166.065231 0.957 172.055923 6.125 173.063705 23.455 174.071518 3.261 175.055786 0.597 176.087128 0.623 185.063828 4.608 186.071533 19.961 187.079102 0.428 188.087189 1.723 204.082245 1.787 220.077042 1.263 232.024261 0.371 232.035065 0.411 232.077179 76.736 232.130966 0.54 247.088257 0.511 403.145264 2.554 END IONS BEGIN IONS TITLE=CCMSLIB00010146341 PEPMASS=403.145 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=MCE-DRUG NAME=Setipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146341 SCANS=16617 58.028557 1.132 69.033264 0.679 103.054031 0.965 117.069656 1.652 127.05423 6.051 141.069977 0.71 145.064743 44.229 145.075043 0.526 147.060394 1.886 148.055847 0.903 155.019196 0.617 155.048996 100.0 155.06073 15.514 155.079544 0.658 159.060501 4.358 161.063232 0.552 162.071365 2.778 166.065231 1.41 172.055923 9.026 173.06369 34.561001 174.071518 4.806 175.055786 0.879 176.087112 0.918 185.063828 6.79 186.071533 29.413 187.079102 0.631 188.087189 1.973 204.082245 2.634 220.077179 0.946 232.077377 18.073 END IONS BEGIN IONS TITLE=CCMSLIB00010146342 PEPMASS=403.145 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=MCE-DRUG NAME=Setipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146342 SCANS=16618 127.055153 0.507 145.064774 0.747 155.019348 0.79 155.025162 0.489 155.049179 100.0 155.078827 0.706 173.063828 1.433 176.087204 0.443 186.071594 1.668 188.087158 1.723 220.076904 1.199 232.077148 75.723999 232.130951 0.423 247.087814 0.473 END IONS BEGIN IONS TITLE=CCMSLIB00010146343 PEPMASS=403.145 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=MCE-DRUG NAME=Setipiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146343 SCANS=16619 155.019348 0.739 155.025543 0.632 155.04921 100.0 176.087097 0.593 188.08725 1.55 220.077118 1.399 232.024261 0.411 232.035065 0.455 232.077164 85.000999 232.130966 0.598 247.088654 0.566 403.145264 2.829 END IONS BEGIN IONS TITLE=CCMSLIB00010146344 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146344 SCANS=16620 41.026093 0.26 41.255489 0.238 46.454369 0.54 46.457073 0.684 50.015163 0.274 51.004143 0.168 51.022961 1.997 52.018204 0.218 52.030804 0.334 53.002258 0.227 53.038597 6.126 54.033852 0.664 54.046486 0.28 57.013515 7.186 59.02914 0.211 61.979233 0.148 63.022923 11.067 64.018188 0.33 64.030731 0.452 64.264931 0.161 65.025986 0.26 65.038551 1.467 66.033791 0.149 66.046387 0.195 67.041656 2.358 68.994652 0.744 74.015076 0.759 75.004074 0.163 75.022903 4.629 76.01815 2.21 76.030701 0.476 77.038528 0.339 78.033836 0.652 79.041626 1.254 80.049431 8.701 82.028725 0.402 83.029121 10.195 83.031311 0.17 84.98394 0.455 86.01503 0.197 87.022896 0.153 88.030708 0.22 89.019722 0.259 90.014946 0.146 90.033813 0.702 90.99894 0.375 91.041634 3.07 92.036873 2.829 92.049454 2.715 93.013512 0.542 93.044746 0.365 94.052574 19.448 95.049118 0.487 95.060402 3.066 96.044388 1.921 99.010269 0.212 99.022873 0.168 100.01815 2.079 102.033806 8.482 103.02903 0.278 103.041634 3.413 104.036888 0.369 104.049461 0.233 105.044754 0.738 106.05265 0.302 107.060364 26.77 107.06459 0.24 108.044365 0.375 109.028381 0.236 110.040062 19.497 110.999596 0.411 111.024086 0.597 111.994858 1.645 112.039314 0.205 113.002693 0.247 113.019714 2.669 113.038841 0.556 114.034485 0.251 114.046371 0.272 115.054283 0.179 118.028755 0.412 119.060379 0.347 120.024384 0.676 120.04438 6.854 121.03968 0.321 123.022865 0.193 123.035309 0.341 124.018173 0.374 125.038567 0.21 126.010574 0.334 127.041626 0.184 128.050613 0.516 128.142838 0.311 129.010208 0.628 129.044708 3.509 130.005417 4.111 130.039993 3.099 130.052551 5.369 131.030319 1.318 131.060547 0.223 132.018143 0.485 132.025604 0.255 132.0569 0.155 133.025986 4.351 135.055374 0.216 137.002731 0.401 138.010513 13.903 138.034744 0.967 139.005753 0.557 139.041626 0.287 140.03067 8.768 140.049469 1.602 141.025894 3.155 141.057312 0.68 147.055298 4.684 148.030518 1.739 149.701447 0.249 149.708176 0.399 149.713089 0.559 149.71492 0.244 149.716827 0.628 149.719849 0.399 149.724869 0.496 149.731552 0.21 150.033829 0.209 151.041672 0.823 152.049423 0.296 153.021469 0.763 153.044785 0.264 154.005615 0.157 154.039993 0.19 154.052567 0.216 155.06041 0.451 156.021072 1.141 156.068192 0.184 157.052246 0.235 158.04129 0.599 160.029007 0.299 160.036942 46.466999 162.010635 0.201 162.042435 0.535 163.00589 4.465 164.013702 1.449 164.061905 0.154 165.010818 0.226 165.01329 0.6 165.02153 100.0 165.024628 0.321 165.029785 0.634 165.034439 0.199 165.044739 0.347 165.069946 0.399 166.029449 0.174 166.052658 0.986 166.073318 0.477 167.060516 0.7 168.04454 0.361 168.068359 6.747 169.076172 0.308 170.060226 0.302 171.055496 0.196 173.52327 0.586 173.525238 0.512 173.526962 0.689 177.044937 0.503 178.029495 0.27 178.047623 2.048 178.052719 1.285 179.060608 1.465 180.032639 0.894 180.056015 0.195 181.016495 2.926 182.071442 0.167 183.079407 0.438 185.071213 0.298 189.021591 6.873 190.016846 0.288 190.02948 0.692 191.02478 0.148 193.063644 0.262 194.071487 1.997 194.094315 0.401 195.05545 0.824 195.079346 1.404 195.100311 0.36 196.003281 0.156 196.087097 0.718 202.029495 1.19 203.037292 5.159 204.032593 0.542 204.055923 1.095 205.063766 1.771 206.071564 8.887 207.079224 0.452 213.021698 2.963 214.017014 0.198 214.029434 0.176 215.037415 2.303 216.032639 1.558 216.045059 0.178 217.040466 3.337 221.082504 2.572 222.066711 0.155 222.090393 2.48 223.098175 5.761 228.032761 0.265 229.040558 0.204 230.048248 11.129 231.032227 0.211 239.024933 0.362 240.032578 14.079 241.040436 4.151 242.035614 0.497 242.048172 1.681 248.090683 0.404 254.090195 5.001 255.043594 0.578 256.051239 0.697 256.995575 0.465 257.043121 0.42 257.046631 0.479 257.05307 0.937 257.059082 61.883999 257.075073 0.307 258.002533 0.378 258.043121 0.483 258.050873 0.402 258.066925 54.578999 258.083008 0.284 258.130737 0.458 266.09021 2.006 271.075256 0.442 418.10437 31.033001 END IONS BEGIN IONS TITLE=CCMSLIB00010146345 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146345 SCANS=16621 46.454369 0.725 46.457073 0.918 67.041672 2.659 80.049492 1.656 91.041603 0.414 94.052597 26.121 95.060432 4.118 96.04454 0.405 106.05265 0.406 107.060379 23.079 110.040108 10.861 128.142838 0.417 133.026001 2.451 138.03511 1.124 140.030762 9.091 158.041412 0.672 160.037033 59.474998 164.013779 1.947 165.021606 100.0 173.524933 0.687 173.527618 0.925 178.047623 2.751 180.032852 1.2 194.071594 0.876 194.094315 0.539 195.100311 0.483 206.071671 4.472 207.078644 0.388 221.082382 0.413 222.090683 1.661 223.098236 7.737 230.048508 0.627 240.032654 1.079 241.040421 5.576 242.048218 2.257 248.090683 0.542 254.090195 6.717 256.995575 0.624 257.059113 78.967003 258.002533 0.507 258.067017 71.588997 258.130737 0.615 266.09021 2.694 271.075256 0.593 418.10437 41.68 END IONS BEGIN IONS TITLE=CCMSLIB00010146346 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146346 SCANS=16622 67.041656 2.659 80.04953 1.656 91.041603 0.414 94.052582 26.121 95.060417 4.118 96.04454 0.405 106.05265 0.406 107.060387 13.71 110.0401 10.861 133.026031 2.451 138.03511 1.124 140.030746 9.091 158.041412 0.672 160.037003 59.474998 164.013733 1.947 165.021591 100.0 173.527618 0.925 178.047623 2.751 180.032867 1.2 194.071594 0.876 194.093216 0.393 195.100311 0.483 206.071671 4.472 207.078644 0.388 221.082382 0.413 222.090698 1.661 223.09816 7.737 230.048508 0.627 240.032654 1.079 241.04039 5.576 242.048523 2.257 254.090286 2.507 256.995575 0.624 257.059082 78.967003 258.067047 14.191 266.091125 0.67 271.076202 0.408 END IONS BEGIN IONS TITLE=CCMSLIB00010146347 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146347 SCANS=16623 46.454369 1.74 46.457073 2.204 107.05983 4.858 128.142838 1.002 160.036316 1.549 165.020889 5.135 254.089462 1.983 257.059631 1.195 258.066162 9.468 266.089478 1.896 418.104401 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146348 PEPMASS=418.104 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=MCE-DRUG NAME=Pexidartinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146348 SCANS=16624 67.041718 0.855 80.0494 0.877 94.052612 29.700001 95.060455 3.921 107.060425 30.337 110.040146 2.982 133.025894 0.701 140.030823 1.845 160.037064 70.515999 164.013916 1.052 165.021637 100.0 173.524933 0.903 178.047623 1.463 180.032837 1.223 194.095123 0.709 206.071655 1.056 222.090668 0.976 223.098389 4.393 241.040482 4.248 242.047668 1.673 248.090683 0.712 254.090256 8.829 257.059143 66.390999 258.002533 0.667 258.067047 94.101997 258.130737 0.808 266.090179 3.542 271.074615 0.78 418.104218 5.154 END IONS BEGIN IONS TITLE=CCMSLIB00010146349 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146349 SCANS=16625 43.029209 1.203 50.683067 2.025 51.022964 3.721 53.002399 1.524 53.038643 37.016998 55.054298 60.810001 56.049541 2.148 68.024284 5.311 68.049492 4.213 70.065147 58.916 72.080788 3.002 80.049484 23.959 81.05732 13.666 82.052559 2.239 95.060356 2.834 96.024437 0.965 96.04438 0.939 97.07608 28.358999 98.059967 1.61 104.013054 1.724 111.055313 0.778 114.034958 6.311 122.071434 1.85 124.019241 0.983 142.029892 2.081 146.021255 8.7 149.034637 5.914 149.702194 1.139 149.710312 1.78 149.712128 0.789 149.713943 5.304 149.716858 4.642 149.720764 1.182 149.724716 1.504 163.048019 5.272 164.03212 1.394 164.045425 1.477 170.053268 1.43 171.036484 0.779 173.032364 87.144997 173.522995 3.225 173.525894 2.396 173.530273 2.649 181.057266 1.1 186.047501 8.166 187.035278 1.534 187.048172 2.414 187.066727 0.891 188.043213 82.400002 190.052368 0.965 190.05751 4.963 200.043243 4.632 201.063828 3.008 202.058594 1.352 202.077591 1.637 210.059067 3.665 211.042679 1.925 213.038513 81.558998 214.059082 1.338 215.054352 3.593 215.078568 1.525 220.068481 3.686 222.084152 1.559 224.093216 1.343 225.063187 1.562 225.084045 1.38 227.07309 0.777 227.07872 6.768 228.074387 0.829 240.074982 2.69 242.090256 12.351 245.082474 1.419 247.079117 5.512 252.074677 1.932 264.106201 1.02 267.085571 100.0 269.101074 7.323 284.112091 4.511 402.090668 2.365 456.137024 97.716003 474.147888 44.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010146350 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146350 SCANS=16626 50.683067 2.025 53.002399 1.524 53.038666 37.016998 55.054317 60.810001 56.049549 2.148 68.049484 4.213 70.065155 58.916 72.080818 3.002 80.0495 23.959 81.057335 13.666 82.052559 2.239 95.060349 2.834 97.076103 28.358999 98.059967 1.61 122.071579 1.85 146.021866 2.17 149.034744 4.745 163.048126 5.272 164.032608 1.348 170.053268 1.43 173.032471 87.144997 173.522476 3.174 173.530273 2.649 186.047638 6.508 187.04837 2.414 188.043304 82.400002 190.056976 4.963 200.04332 4.632 201.063934 3.008 202.058594 1.352 202.077652 1.637 210.059204 3.665 213.038696 81.218002 214.059357 1.338 215.054413 3.593 215.078568 1.525 220.068527 3.686 222.084152 1.559 224.093216 1.343 225.063187 1.562 225.084656 1.289 227.078415 6.768 240.075333 2.69 242.090378 12.351 245.082474 1.419 247.079147 5.512 252.074692 1.932 267.085693 100.0 269.100891 5.265 284.112122 2.121 402.09137 2.365 456.137146 97.716003 474.147888 44.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010146351 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146351 SCANS=16627 53.002399 1.524 53.038666 37.016998 55.054317 60.810001 56.049549 2.148 68.049484 4.213 70.065155 58.916 72.080818 3.002 80.0495 23.959 81.057335 13.666 82.052559 2.239 95.060349 2.834 97.076103 28.358999 98.059967 1.61 122.071579 1.85 146.021866 2.17 149.034744 4.745 163.048126 5.272 164.032608 1.348 170.053268 1.43 173.032471 87.144997 173.530624 2.405 186.047638 6.508 187.04837 2.414 188.043304 82.400002 190.056976 4.963 200.04332 4.632 201.063934 3.008 202.058594 1.352 202.077652 1.637 210.059204 3.665 213.038696 81.218002 214.059357 1.338 215.054413 3.593 215.078568 1.525 220.068527 3.686 222.084152 1.559 224.093216 1.343 225.063187 1.562 225.084656 1.289 227.078415 6.768 240.075333 2.69 242.090378 12.351 245.082474 1.419 247.079147 5.512 252.074692 1.932 267.085724 100.0 269.100891 5.265 284.112122 2.121 402.09137 2.365 456.135681 3.926 END IONS BEGIN IONS TITLE=CCMSLIB00010146352 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146352 SCANS=16628 50.683067 2.072 173.529968 2.711 267.084839 5.308 456.136719 100.0 474.146759 8.434 END IONS BEGIN IONS TITLE=CCMSLIB00010146353 PEPMASS=474.147 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=MCE-DRUG NAME=Enasidenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146353 SCANS=16629 173.522476 5.484 456.13797 100.0 474.148102 76.200996 END IONS BEGIN IONS TITLE=CCMSLIB00010146354 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146354 SCANS=16630 42.033882 8.574 42.562523 2.055 42.564312 2.068 48.903507 1.052 56.049473 1.852 57.044781 4.797 58.065144 4.209 58.994991 6.051 65.038574 1.531 67.054199 1.166 68.049477 1.51 70.028679 5.133 70.065079 50.980999 74.015038 1.087 75.022896 13.954 84.055588 3.613 84.983887 1.178 86.05999 11.008 93.033508 0.967 96.044357 6.213 98.083786 4.103 101.107063 3.414 109.050781 1.417 110.999603 1.184 111.026199 4.366 113.098816 1.753 113.107277 28.698 123.026085 1.059 124.050377 1.982 124.075615 1.373 125.015129 1.434 126.037094 2.869 127.086464 12.817 129.010086 8.166 137.070953 1.406 138.010437 1.124 138.037155 2.647 138.994492 30.754999 139.005692 6.827 139.021179 20.761 139.122849 9.722 141.126083 1.98 141.135437 1.037 141.13858 100.0 141.141907 1.13 149.041977 1.481 149.702301 0.996 149.709 1.7 149.712448 2.524 149.716064 8.873 149.71846 4.427 149.720947 1.549 149.726074 1.719 150.03714 8.276 152.081879 4.146 158.165192 21.169001 161.016708 1.104 163.032379 2.729 165.010162 2.147 173.519363 4.023 173.522491 4.46 173.52475 4.76 173.527496 3.921 173.533112 2.928 177.048203 7.993 181.043091 1.804 184.144714 13.389 187.032425 3.232 202.043106 1.441 204.059189 6.34 205.043106 1.546 205.076218 1.345 211.044907 1.32 214.042313 1.972 218.074951 36.797001 220.090851 4.554 222.06839 3.287 223.032776 3.229 229.053009 1.614 230.038437 1.847 230.061005 7.343 233.01889 7.344 236.053131 1.31 237.04837 3.196 237.060959 1.57 238.056152 36.747002 239.03714 1.726 239.06398 2.441 240.045135 2.333 245.085785 1.296 246.014038 3.408 246.069885 20.684999 247.063705 6.971 252.071777 2.278 254.060638 3.573 258.001343 6.267 264.024506 1.733 271.088898 1.478 272.017273 1.478 272.029785 1.973 273.025299 10.59 274.045654 6.736 275.096863 2.444 287.040558 2.991 288.048248 1.438 289.056641 43.486 291.03595 10.301 299.04068 3.399 300.024994 1.37 300.030151 5.358 300.03595 3.848 300.061035 2.326 300.064362 2.177 303.127686 5.822 305.098389 4.369 311.040833 2.929 312.048676 3.933 313.056122 4.555 314.051727 33.841 315.059265 2.34 326.051453 2.938 327.035156 6.759 327.072235 12.473 329.051025 4.094 330.070923 3.745 340.066956 6.768 341.062317 95.856003 342.046173 4.7 342.069702 10.757 355.06601 1.988 355.076965 48.216999 357.084381 5.746 365.061859 2.535 382.089081 5.733 383.014923 1.949 383.07312 94.801003 384.09375 1.33 412.099945 2.724 440.130646 90.348999 540.230896 90.530998 END IONS BEGIN IONS TITLE=CCMSLIB00010146355 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146355 SCANS=16631 42.562523 2.143 42.56461 2.158 57.044868 2.274 58.065144 4.391 70.028664 5.354 70.065063 21.416 84.055542 3.769 86.05999 11.484 96.04435 6.482 98.083755 3.754 101.107063 3.562 113.098816 1.828 113.107277 27.068001 124.05043 2.068 127.086433 13.371 138.994553 16.073 139.021271 10.621 139.122849 10.142 141.126083 2.065 141.138565 45.847 152.081848 4.325 158.165192 22.084999 173.519363 4.197 173.523712 4.852 173.527542 4.09 173.533112 3.055 177.048325 3.986 184.144714 13.967 204.05928 6.614 218.075089 38.388 220.090851 4.751 222.068466 3.429 230.061493 1.838 233.018997 7.662 238.056335 15.075 246.069977 21.579 247.063766 7.272 264.024658 1.808 272.029724 2.058 273.025665 9.133 274.045746 7.027 275.097137 2.55 289.056854 45.366001 291.036194 10.747 299.040863 2.848 300.030151 5.589 300.064362 2.271 303.127655 6.074 305.098389 4.558 312.049347 3.679 313.056183 4.752 314.051849 35.304001 315.059357 2.441 327.034576 7.051 327.072632 13.012 329.051117 4.271 330.07077 3.907 340.067139 7.06 341.062622 100.0 342.06955 11.222 355.076721 50.301998 357.084381 5.995 365.061829 1.987 382.089264 5.981 383.014923 2.033 383.073425 98.900002 412.100159 2.842 440.130737 94.254997 540.230896 94.444 END IONS BEGIN IONS TITLE=CCMSLIB00010146356 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146356 SCANS=16632 57.044868 2.274 58.065094 4.391 70.028664 5.354 70.065056 21.416 84.055542 3.769 86.060051 8.978 96.04435 6.482 98.083755 3.754 101.107201 3.562 113.098816 1.828 113.1073 27.068001 124.05043 2.068 127.086433 10.821 138.994583 16.073 139.021286 10.621 139.122864 3.793 141.138641 36.543999 152.08194 2.593 158.165436 5.143 173.519363 4.197 177.048325 3.986 184.14476 9.072 204.05928 6.614 218.07518 38.388 220.090897 4.751 222.068451 3.429 230.061493 1.838 233.019119 7.662 238.056335 15.075 246.070084 21.579 247.063782 3.469 264.024658 1.808 272.029724 2.058 273.025665 9.133 274.046021 6.799 275.097137 2.55 289.056885 45.366001 291.036194 10.747 299.040863 2.848 300.030151 5.589 300.064362 2.271 303.128448 3.307 305.097656 4.558 312.049347 3.679 313.056 4.752 314.05191 35.304001 315.059357 2.441 327.034576 7.051 327.072876 13.012 329.051361 4.271 340.066895 5.673 341.062805 100.0 342.069611 10.568 355.076111 29.99 357.084503 2.531 365.061829 1.987 382.089386 5.981 383.073792 34.863998 440.130829 6.629 END IONS BEGIN IONS TITLE=CCMSLIB00010146357 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146357 SCANS=16633 173.523834 5.137 173.527542 4.331 440.130219 5.195 540.230896 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146358 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146358 SCANS=16634 42.562523 2.167 42.56461 2.182 58.065224 2.714 70.065079 5.431 86.059944 11.612 101.106812 1.996 113.107239 15.596 127.086433 13.519 138.994446 3.484 139.021149 2.224 139.122833 10.255 141.126083 2.088 141.138489 46.356998 152.081787 4.373 158.165131 22.33 173.52359 4.83 173.533112 3.089 184.144684 14.123 218.074722 9.973 220.09079 3.152 222.068481 3.252 233.018753 3.567 246.069748 11.673 247.063751 7.353 274.045471 7.105 289.056854 14.112 303.127228 6.141 305.100189 1.899 313.05661 2.017 314.051758 30.162001 327.071625 3.279 329.050629 2.0 330.07077 3.95 340.067322 7.139 341.062347 72.863998 342.069519 11.347 355.077057 50.862 357.08432 6.061 382.089081 4.32 383.014923 2.056 383.073303 100.0 412.100159 2.874 440.130737 95.303001 540.230774 7.925 END IONS BEGIN IONS TITLE=CCMSLIB00010146359 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146359 SCANS=16635 57.044868 2.274 58.065094 4.391 70.028664 5.354 70.065086 21.416 84.055542 3.769 86.060051 8.978 96.04435 6.482 98.083755 3.754 101.107201 3.562 113.098816 1.828 113.107346 27.068001 124.05043 2.068 127.086525 10.821 138.994614 16.073 139.021378 10.621 139.122864 3.793 141.138687 36.543999 152.08194 2.593 158.165436 5.143 173.519363 4.197 177.048325 3.986 184.14473 9.072 204.05928 6.614 218.07515 38.388 220.090897 4.751 222.068451 3.429 230.061493 1.838 233.019119 7.662 238.056305 15.075 246.069977 21.579 247.063782 3.469 264.024658 1.808 272.029724 2.058 273.026093 9.133 274.046021 6.799 275.097137 2.55 289.056763 45.366001 291.036194 10.747 299.040863 2.848 300.030151 5.589 300.064362 2.271 303.128448 3.307 305.097656 4.558 312.049347 3.679 313.056 4.752 314.051819 35.304001 315.059357 2.441 327.034576 7.051 327.072784 13.012 329.051361 4.271 340.066895 5.673 341.062683 100.0 342.069641 10.568 355.075745 29.99 357.084503 2.531 365.061829 1.987 382.089386 5.981 383.073578 34.863998 440.130829 6.629 END IONS BEGIN IONS TITLE=CCMSLIB00010146360 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146360 SCANS=16636 173.523834 5.137 440.130219 5.195 540.230469 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146361 PEPMASS=540.231 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=MCE-DRUG NAME="JQ-35, (S)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 INCHIAUX=PKQXLRYFPSZKDU-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146361 SCANS=16637 42.562523 2.167 42.56461 2.182 58.065224 2.714 70.065079 5.431 86.059921 11.612 101.106812 1.996 113.107216 15.596 127.086433 13.519 138.994446 3.484 139.021149 2.224 139.122894 10.255 141.126083 2.088 141.138489 46.356998 152.081787 4.373 158.165115 22.33 173.52359 4.83 184.144501 14.123 218.074646 9.973 220.09079 3.152 222.068481 3.252 233.018753 3.567 246.06958 11.673 247.063751 7.353 274.045471 7.105 289.056732 14.112 303.127228 6.141 305.100189 1.899 313.05661 2.017 314.051483 30.162001 327.071625 3.279 329.050629 2.0 330.07077 3.95 340.067322 7.139 341.062164 72.863998 342.069519 11.347 355.076813 50.862 357.08432 6.061 382.089081 4.32 383.014923 2.056 383.073059 100.0 412.100159 2.874 440.130341 95.303001 540.230774 7.925 END IONS BEGIN IONS TITLE=CCMSLIB00010146362 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146362 SCANS=16638 44.464687 1.056 44.467205 0.96 55.054066 1.219 58.064957 2.131 63.022945 0.869 65.038567 1.518 69.069656 5.282 74.015091 0.542 75.022964 0.441 77.038475 1.845 87.022888 1.011 89.038521 1.575 90.046432 0.394 91.054077 7.649 93.069664 4.795 95.04895 3.126 98.015099 0.472 102.046379 0.704 104.049316 9.213 105.033333 34.672001 113.023193 0.776 113.038506 0.88 114.127541 1.632 115.05407 3.486 116.049362 7.088 117.057228 1.007 118.06485 1.973 126.046387 1.208 128.061935 1.341 128.143265 3.81 129.069717 2.117 134.059601 0.667 137.038605 0.351 140.049393 0.398 141.06987 2.42 143.072922 0.409 146.059891 2.415 149.703751 0.618 149.706436 1.058 149.711441 1.09 149.715073 2.582 149.71785 2.516 149.719971 1.359 149.723373 0.926 149.726791 0.33 149.73056 0.702 151.054199 0.386 152.061996 5.789 153.06987 0.904 154.064911 1.862 154.077682 2.154 155.085419 1.286 156.080658 1.531 165.069931 8.834 166.064972 0.508 166.077713 1.489 167.072968 27.058001 167.085999 5.356 168.080841 20.794001 169.064774 2.253 169.101242 5.868 173.517166 0.93 173.521683 1.532 173.524521 1.656 173.526672 1.553 173.53241 1.06 176.062119 2.632 177.05748 0.502 177.069977 2.271 178.06514 1.378 178.077835 11.612 179.073044 2.348 179.085648 32.610001 179.104294 0.79 180.080902 7.641 181.08876 23.964001 182.07254 0.394 183.035019 0.588 184.033737 1.122 185.041702 1.609 190.065323 0.394 191.072998 1.472 192.080795 5.777 193.064835 0.614 193.067642 1.78 193.071442 1.462 193.08876 70.264 194.096527 61.186001 195.080521 2.084 195.103226 1.189 196.112137 50.327 197.042252 5.413 197.096191 1.527 198.050415 0.75 199.042206 2.486 199.058685 1.016 206.096481 2.158 207.080887 1.172 208.088638 7.636 209.083801 26.853001 209.096207 0.544 212.037857 7.288 213.037415 3.298 214.044769 0.735 223.099884 2.265 224.1073 100.0 225.058502 2.21 226.069016 2.833 227.053223 2.124 238.124023 0.953 240.047363 0.975 241.056061 0.697 242.063904 1.007 243.047653 1.004 250.122849 0.649 254.063995 6.298 255.071884 6.437 272.074799 2.066 273.058411 3.609 288.069275 1.427 303.093231 3.352 330.116486 0.93 383.167816 1.393 400.194427 59.835999 420.112396 2.051 434.126709 2.777 547.246094 24.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010146363 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146363 SCANS=16639 44.464687 1.056 44.467205 0.96 55.054066 1.219 58.064922 2.131 69.069641 5.282 77.038467 1.845 91.054001 7.649 93.069641 4.795 95.048859 3.126 104.049271 9.213 105.033318 34.672001 113.023209 0.776 114.127541 1.632 115.054024 3.486 116.049339 7.088 117.057228 1.007 118.064804 1.973 128.143265 3.81 129.069717 2.117 134.059601 0.667 141.069931 2.42 146.05986 2.415 149.720535 1.196 152.062088 1.552 153.06987 0.855 154.064896 1.862 154.077759 2.154 155.085419 1.286 156.080643 1.531 165.070007 3.949 166.077759 1.489 167.072952 27.058001 167.086288 5.356 168.080856 20.794001 169.101242 5.868 173.517166 0.93 173.521179 1.532 173.524429 1.352 173.527145 1.553 173.53241 1.06 177.070084 2.271 178.077927 11.612 179.085663 32.610001 179.104294 0.79 180.080994 7.641 181.088806 23.964001 184.033737 1.122 185.041702 1.609 192.080826 2.072 193.067642 1.78 193.071442 1.462 193.088837 70.264 194.096542 61.186001 195.080521 2.084 195.103226 1.189 196.112198 50.327 197.042252 5.413 197.096298 1.527 198.050415 0.75 199.042175 2.486 199.058685 1.016 206.096466 2.158 207.080887 1.172 208.088715 7.636 209.083832 26.853001 212.037888 7.288 213.037415 3.298 214.044769 0.735 223.099884 2.265 224.10733 100.0 225.058487 2.21 226.069016 2.833 227.053223 2.124 238.124023 0.953 240.047363 0.975 241.056061 0.697 242.063904 1.007 243.047653 1.004 250.122849 0.649 254.063995 6.298 255.071884 6.437 272.074799 2.066 273.058777 1.14 288.069275 1.427 303.093658 3.352 330.116486 0.93 383.167816 1.393 400.194427 59.835999 420.112671 2.051 434.126709 2.777 547.246094 24.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010146364 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146364 SCANS=16640 173.531647 10.933 193.089676 9.302 196.111786 13.972 224.107407 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146365 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146365 SCANS=16641 55.054066 1.735 58.064922 3.032 69.069641 7.517 77.038467 2.626 91.054001 10.886 93.069641 6.824 95.048859 4.449 104.049271 13.111 105.033302 49.346001 113.023209 1.104 114.127541 2.322 115.054024 4.961 116.049339 10.088 117.057228 1.433 118.064804 2.808 128.143204 5.422 129.069717 3.012 134.059601 0.95 141.069931 3.444 146.05986 3.437 152.062088 2.209 153.06987 1.217 154.064896 2.65 154.077759 3.066 155.085419 1.83 156.080643 2.179 165.070007 5.621 166.077759 2.119 167.072952 38.508999 167.086288 7.623 168.080856 29.594999 169.101242 8.351 173.521179 2.18 173.533508 1.046 177.070084 3.232 178.077927 16.525999 179.085663 46.410999 179.104294 1.125 180.080994 10.875 181.088806 34.105999 184.033737 1.598 185.041702 2.29 192.080826 2.949 193.067642 2.534 193.071442 2.08 193.088821 100.0 194.096542 87.081001 195.080521 2.966 195.103226 1.692 196.112213 71.625 197.042252 7.704 197.096298 2.173 198.050415 1.068 199.042175 3.538 199.058685 1.446 206.096466 3.071 207.080887 1.668 208.088699 10.868 209.083832 38.217999 212.037888 10.372 213.037415 4.693 214.044769 1.046 223.099884 3.223 224.107468 23.951 225.058487 3.145 226.069016 4.032 227.053223 3.024 238.124023 1.357 240.047363 1.388 241.056061 0.992 242.063904 1.433 243.047653 1.429 250.122849 0.924 254.063995 8.964 255.071884 9.161 272.075104 2.118 288.069336 2.031 303.093658 4.771 330.116486 1.323 END IONS BEGIN IONS TITLE=CCMSLIB00010146366 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146366 SCANS=16642 44.464687 1.764 44.467205 1.605 128.143219 3.171 173.527145 2.595 196.112076 1.595 224.107071 75.554001 272.074371 1.636 288.069183 1.295 383.166901 1.55 400.194214 100.0 420.112366 3.428 434.126099 4.552 547.245972 41.516998 END IONS BEGIN IONS TITLE=CCMSLIB00010146367 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146367 SCANS=16643 105.033684 1.203 128.143387 3.145 149.720535 1.196 173.517166 0.93 173.524429 1.352 193.088715 1.552 194.096436 1.384 196.112274 4.102 208.088806 1.034 224.107407 100.0 272.074799 2.066 273.058777 1.14 383.168427 1.393 400.194763 35.763 420.113129 1.353 434.127319 2.777 547.247314 2.641 END IONS BEGIN IONS TITLE=CCMSLIB00010146368 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146368 SCANS=16644 55.054066 1.735 58.064922 3.032 69.069641 7.517 77.038467 2.626 91.054001 10.886 93.069641 6.824 95.048859 4.449 104.049271 13.111 105.033302 49.346001 113.023209 1.104 114.127541 2.322 115.054024 4.961 116.049339 10.088 117.057228 1.433 118.064804 2.808 128.143204 5.422 129.069717 3.012 134.059601 0.95 141.069931 3.444 146.05986 3.437 152.062088 2.209 153.06987 1.217 154.064896 2.65 154.077759 3.066 155.085419 1.83 156.080643 2.179 165.070007 5.621 166.077759 2.119 167.072952 38.508999 167.086288 7.623 168.080856 29.594999 169.101242 8.351 173.533508 1.046 177.070084 3.232 178.077927 16.525999 179.085678 46.410999 179.104294 1.125 180.080994 10.875 181.088821 34.105999 184.033737 1.598 185.041702 2.29 192.080826 2.949 193.067642 2.534 193.071442 2.08 193.088821 100.0 194.096558 87.081001 195.080521 2.966 195.103226 1.692 196.112213 71.625 197.042252 7.704 197.096298 2.173 198.050415 1.068 199.042175 3.538 199.058685 1.446 206.096466 3.071 207.080887 1.668 208.088699 10.868 209.083878 38.217999 212.037888 10.372 213.037415 4.693 214.044769 1.046 223.099884 3.223 224.107468 23.951 225.058487 3.145 226.069016 4.032 227.053223 3.024 238.124023 1.357 240.047363 1.388 241.056061 0.992 242.063904 1.433 243.047653 1.429 250.122849 0.924 254.063995 8.964 255.071884 9.161 272.075104 2.118 288.069336 2.031 303.093658 4.771 330.116486 1.323 END IONS BEGIN IONS TITLE=CCMSLIB00010146369 PEPMASS=547.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=1345982-69-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1 INCHIAUX=CZGVOBIGEBDYTP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146369 SCANS=16645 105.033684 1.203 128.143387 3.145 173.524429 1.352 193.088715 1.552 194.096436 1.384 196.112274 4.102 208.088806 1.034 224.107407 100.0 272.074799 2.066 273.058777 1.14 383.168427 1.393 400.194733 35.763 420.113129 1.353 434.127319 2.777 547.247314 2.641 END IONS BEGIN IONS TITLE=CCMSLIB00010146370 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146370 SCANS=16646 41.038582 0.492 42.033859 0.8 43.017857 0.133 43.054249 0.403 44.013165 0.099 44.049484 0.575 51.022968 1.027 53.038574 0.451 55.017841 0.295 55.054184 1.057 56.049431 26.813 56.053432 0.552 57.78532 0.212 57.788898 0.169 57.934799 0.089 58.028603 0.194 58.06509 1.131 62.018391 0.393 63.022915 0.403 65.038559 0.352 67.054001 0.141 68.04937 0.361 70.028732 0.606 70.065056 0.342 72.080788 0.166 74.930725 0.147 75.022911 0.158 77.038536 0.964 78.046371 0.106 79.054138 1.01 80.049461 0.184 81.057144 0.221 81.069794 0.535 82.060242 0.123 82.064987 2.004 83.049179 0.129 86.05999 0.073 89.038544 0.506 90.046364 0.185 91.054207 0.735 92.049393 2.091 93.057236 0.174 93.069817 0.217 94.06501 1.06 95.049103 2.454 95.060333 0.137 95.072815 1.263 96.044464 0.249 96.068207 0.236 96.080658 1.799 97.088478 0.401 98.059921 0.459 100.111931 0.356 102.046432 0.069 103.054192 0.818 104.049408 2.278 105.033485 0.189 105.044655 0.366 105.069847 0.202 106.065056 0.31 110.096329 1.059 111.055244 0.121 112.075661 0.495 112.112061 3.11 113.038635 0.074 115.054199 1.6 116.049461 0.133 116.062149 0.094 116.070099 0.188 117.057289 1.16 117.069862 1.409 118.065071 2.435 119.060379 0.076 120.044411 0.815 120.080757 3.13 123.091431 0.177 124.075653 1.285 126.046387 0.17 127.054268 0.095 128.049454 0.289 128.062057 0.201 128.106796 0.19 129.057343 0.151 130.06514 2.263 131.060394 0.381 131.072937 2.31 132.06813 0.07 132.080795 0.835 133.052139 0.308 133.07605 0.42 134.09642 0.267 135.055267 0.168 137.927795 0.157 138.091309 0.496 142.06517 0.209 143.060471 0.067 143.072998 1.012 144.080811 1.897 145.064758 0.572 145.07608 2.152 145.088577 0.099 146.060013 0.124 146.083847 2.865 146.096481 2.382 147.055389 0.345 147.091751 0.369 148.075775 0.304 148.11235 0.248 149.715439 0.279 149.7173 0.199 152.95105 0.529 154.064987 0.089 155.060455 0.069 156.080795 0.133 157.052231 0.134 157.075912 0.091 157.088715 0.175 158.060226 0.179 158.096466 0.582 159.091568 0.254 160.075775 0.235 160.099487 0.521 161.107422 0.835 171.05542 0.438 172.075806 0.41 172.112091 0.657 173.071136 0.116 173.521591 0.141 173.524902 0.13 173.526886 0.126 174.078964 0.355 185.07106 0.69 186.078934 1.05 188.094543 0.477 189.092316 0.15 189.102371 23.49 189.11235 0.15 201.102448 7.399 203.154694 0.338 207.961517 0.132 215.118362 0.21 216.125977 0.622 229.133835 0.163 231.094925 0.739 231.106308 0.497 231.149597 100.0 231.192963 0.553 231.203735 0.718 231.219925 0.289 231.605728 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010146371 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146371 SCANS=16647 41.038582 0.492 42.033829 0.8 43.017857 0.133 43.054237 0.403 44.049469 0.575 53.03849 0.451 55.017822 0.295 55.05415 1.057 56.049423 26.813 56.053432 0.552 57.78532 0.212 57.788898 0.169 58.028526 0.194 58.065079 1.131 62.018391 0.393 65.03849 0.352 67.054001 0.141 68.049316 0.361 70.065033 0.342 72.080788 0.166 74.930725 0.147 77.038475 0.964 79.0541 1.01 80.049446 0.124 81.057083 0.221 81.069794 0.535 82.060242 0.123 82.064972 2.004 83.049179 0.129 91.054146 0.398 92.049362 2.091 93.057175 0.174 93.069748 0.217 94.065002 1.06 95.049004 1.58 95.072815 1.263 96.044472 0.249 96.068253 0.236 96.080658 1.799 97.088478 0.401 98.059921 0.459 100.111931 0.356 103.054245 0.309 104.049377 2.278 105.033501 0.184 105.044388 0.282 105.069725 0.202 106.065056 0.31 110.096329 1.059 112.075623 0.495 112.112045 3.11 115.054054 0.429 116.070099 0.188 117.057274 0.436 117.069847 0.585 118.065041 2.435 120.044411 0.815 120.080734 2.217 123.091431 0.177 124.075653 1.285 128.106796 0.19 130.065186 1.147 131.072922 1.727 132.080765 0.618 133.052032 0.308 133.07605 0.42 134.09642 0.267 135.055267 0.168 137.927795 0.157 138.091309 0.496 142.065155 0.204 143.073105 0.292 144.080811 1.897 145.064682 0.332 145.076202 0.238 146.08374 1.101 146.096527 2.382 147.091766 0.326 148.075775 0.304 148.11235 0.248 152.95105 0.529 157.052338 0.134 157.088715 0.175 158.060272 0.167 158.096527 0.317 159.091537 0.254 160.075775 0.235 160.099487 0.521 161.107452 0.835 172.075836 0.406 172.112091 0.657 173.521118 0.141 173.526886 0.126 174.078888 0.298 186.079071 0.41 188.094559 0.396 189.102386 14.27 201.102432 5.273 203.154694 0.338 207.961517 0.132 215.118362 0.21 216.125977 0.622 229.133835 0.163 231.094925 0.739 231.106308 0.497 231.149597 100.0 231.192963 0.553 231.203735 0.718 231.219925 0.289 231.605728 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010146372 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146372 SCANS=16648 41.038528 1.834 42.033791 2.985 43.017857 0.497 43.054192 1.501 44.049419 2.144 53.03849 1.684 55.017761 1.099 55.0541 3.94 56.049362 100.0 56.053905 2.06 58.028526 0.725 58.065006 3.923 62.018402 1.13 65.03849 1.314 67.054001 0.526 68.049286 1.345 70.064995 1.275 72.080658 0.618 74.930725 0.548 77.038414 3.597 79.054047 3.765 80.049446 0.464 81.057083 0.825 81.069695 1.431 82.060242 0.458 82.064934 7.474 83.049179 0.48 91.054138 1.484 92.049339 7.799 93.057175 0.648 93.069664 0.811 94.064957 3.954 95.04895 5.894 95.072754 4.712 96.044548 0.504 96.0681 0.692 96.080605 6.709 97.088425 1.495 98.059814 1.465 100.111969 1.116 103.054245 1.152 104.049347 8.497 105.033501 0.685 105.044388 1.053 105.069725 0.754 106.065125 1.157 110.096275 2.118 112.075691 0.525 112.112 4.671 115.054054 1.6 117.057274 1.625 117.069817 2.18 118.06501 9.081 120.044357 2.799 120.080666 6.849 123.091286 0.66 124.0756 3.972 130.065155 4.279 131.072891 6.44 132.080688 2.303 133.052063 1.149 133.076004 1.565 134.096344 0.938 137.927795 0.587 142.064957 0.594 143.073105 1.09 144.080811 6.204 145.064575 1.203 145.076202 0.886 146.08374 3.236 146.096512 4.81 147.091934 0.785 148.075653 0.478 148.11261 0.643 157.052338 0.5 157.088486 0.498 158.060272 0.624 158.096527 1.182 159.091537 0.947 160.099472 1.175 161.107452 0.935 172.07579 0.981 172.111984 0.609 173.526886 0.469 174.078873 0.927 186.079071 1.529 188.094589 0.526 189.102524 10.43 201.102524 11.41 231.149948 3.004 END IONS BEGIN IONS TITLE=CCMSLIB00010146373 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146373 SCANS=16649 56.049496 0.603 57.78532 0.212 57.788898 0.169 62.018204 0.253 112.112053 0.257 116.070099 0.188 152.95105 0.529 173.521118 0.141 189.102402 2.716 201.102921 0.301 207.961517 0.132 216.125748 0.316 231.094925 0.739 231.106308 0.497 231.149597 100.0 231.192963 0.553 231.203735 0.718 231.219925 0.289 231.605728 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010146374 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146374 SCANS=16650 41.038681 1.255 42.03392 1.749 43.054302 1.472 44.049541 1.922 55.017918 0.898 55.054253 2.406 56.049503 100.0 56.052479 1.354 58.065147 5.607 62.018497 1.947 68.049385 0.833 70.065079 1.614 72.080925 0.782 77.038704 1.247 79.054237 2.042 81.069862 2.656 82.065086 3.421 91.054161 1.212 92.049423 3.489 93.069878 0.707 94.065094 2.302 95.049324 1.224 95.072922 3.766 96.044426 1.235 96.068367 1.17 96.080742 5.366 97.088539 1.937 98.06002 2.275 100.1119 1.767 104.049438 4.467 106.064919 0.823 110.096359 5.252 112.0756 2.455 112.112068 15.424 117.069931 0.952 118.065079 7.331 120.044456 4.044 120.080795 10.996 123.091614 0.705 124.075699 6.373 128.106796 0.941 130.065216 3.324 131.072968 6.657 132.080826 2.904 133.051987 0.695 133.07608 1.978 134.096481 1.322 135.055267 0.832 138.091309 2.461 142.065323 1.014 144.080826 9.408 145.064789 1.646 146.083755 5.462 146.096527 11.814 147.09166 1.617 148.075836 1.508 148.112167 1.232 157.088898 0.867 160.075775 1.165 160.099503 2.586 161.107452 4.14 172.075867 2.014 172.112122 3.26 174.078903 1.477 188.094543 1.965 189.102356 70.779999 201.102356 26.156 203.154694 1.675 215.118362 1.039 216.126099 3.085 229.133835 0.809 231.149567 75.904999 END IONS BEGIN IONS TITLE=CCMSLIB00010146375 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146375 SCANS=16651 41.038525 1.834 42.033783 2.985 43.017857 0.497 43.054192 1.501 44.049419 2.144 53.03849 1.684 55.017761 1.099 55.054108 3.94 56.049358 100.0 56.052536 1.927 56.054291 2.06 56.055885 0.947 58.028526 0.725 58.065006 3.923 65.03849 1.314 67.054001 0.526 68.049286 1.345 70.064995 1.275 72.080658 0.618 77.038414 3.597 79.054039 3.765 80.049446 0.464 81.057083 0.825 81.069695 1.431 82.060242 0.458 82.064926 7.474 83.049179 0.48 91.054138 1.484 92.049332 7.799 93.057175 0.648 93.069664 0.811 94.064949 3.954 95.048958 5.894 95.072769 4.712 96.044548 0.504 96.0681 0.692 96.080612 6.709 97.088425 1.495 98.059814 1.465 100.111969 1.116 103.054245 1.152 104.049332 8.497 105.033501 0.685 105.044388 1.053 105.069725 0.754 106.065125 1.157 110.09626 2.118 112.075691 0.525 112.111977 4.671 115.054054 1.6 117.057274 1.625 117.069817 2.18 118.065002 9.081 120.044357 2.799 120.080666 6.849 123.091286 0.66 124.075554 3.972 130.065155 4.279 131.072891 6.44 132.080658 2.303 133.052063 1.149 133.076019 1.565 134.096344 0.938 142.064957 0.594 143.073105 1.09 144.080811 6.204 145.064575 1.203 145.076202 0.886 146.08371 3.236 146.096481 4.81 147.091934 0.785 148.075653 0.478 148.11261 0.643 157.052338 0.5 157.088486 0.498 158.060272 0.624 158.096527 1.182 159.091537 0.947 160.099472 1.175 161.107452 0.935 172.07579 0.981 172.111984 0.609 173.526886 0.469 174.078873 0.927 186.079071 1.529 188.094589 0.526 189.102509 10.43 201.102509 11.41 231.149979 3.004 END IONS BEGIN IONS TITLE=CCMSLIB00010146376 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146376 SCANS=16652 56.049515 0.603 57.78532 0.212 57.788898 0.169 112.112053 0.257 152.951157 0.205 189.102448 2.716 201.102921 0.301 216.125748 0.316 231.094955 0.739 231.106308 0.497 231.149597 100.0 231.192963 0.553 231.203735 0.718 231.219925 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010146377 PEPMASS=231.149 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=MCE-DRUG NAME=Isopropyl Phenazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 INCHIAUX=PXWLVJLKJGVOKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146377 SCANS=16653 41.038681 1.255 42.03392 1.749 43.054302 1.472 44.049541 1.922 55.017918 0.898 55.054241 2.406 56.0495 100.0 56.052277 1.354 58.065136 5.607 68.049385 0.833 70.065079 1.614 72.080925 0.782 77.038704 1.247 79.054237 2.042 81.069801 2.656 82.065079 3.421 91.054161 1.212 92.049423 3.489 93.069878 0.707 94.065094 2.302 95.049324 1.224 95.072884 3.766 96.044426 1.235 96.068367 1.17 96.080757 5.366 97.088539 1.937 98.06002 2.275 100.1119 1.767 104.049454 4.467 106.064919 0.823 110.096367 5.252 112.0756 2.455 112.112053 15.424 117.069931 0.952 118.065071 7.331 120.044449 4.044 120.080772 10.996 123.091614 0.705 124.075676 6.373 128.106796 0.941 130.065155 3.324 131.072937 6.657 132.080734 2.904 133.051987 0.695 133.07608 1.978 134.096481 1.322 135.055267 0.832 138.091309 2.461 142.065323 1.014 144.080811 9.408 145.064789 1.646 146.08374 5.462 146.096497 11.814 147.09166 1.617 148.075836 1.508 148.112167 1.232 157.088898 0.867 160.075775 1.165 160.099487 2.586 161.107407 4.14 172.075867 2.014 172.112122 3.26 174.078903 1.477 188.094543 1.965 189.10231 70.779999 201.10231 26.156 203.154694 1.675 215.118362 1.039 216.126099 3.085 229.133835 0.809 231.149506 75.904999 END IONS BEGIN IONS TITLE=CCMSLIB00010146383 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146383 SCANS=16659 41.006367 0.066 42.033947 0.93 44.049583 0.136 50.015144 0.15 51.022964 3.296 52.018234 0.044 53.038612 0.316 54.03384 0.056 56.049576 0.294 57.013508 0.35 61.007328 0.031 62.015087 0.235 63.022911 0.112 65.038589 0.236 67.054306 0.082 68.04953 0.65 74.01506 0.259 75.022896 3.729 76.018135 0.28 76.030716 0.135 77.034164 0.054 77.038574 0.661 78.033775 0.049 78.046326 0.079 79.021111 0.078 81.013466 0.223 81.517853 0.183 81.524071 0.228 82.021286 0.076 84.036896 0.064 84.983932 0.039 86.015121 0.067 87.022881 0.123 88.018074 0.074 88.030724 0.091 89.038567 0.1 91.047699 0.062 91.05423 1.895 91.061096 0.057 92.049438 0.069 93.033424 0.086 93.057343 0.107 94.02124 0.042 95.029503 0.232 95.049126 3.121 95.056396 0.073 96.037521 0.071 96.044441 0.271 97.045052 0.111 98.01506 0.428 99.010323 0.057 99.022896 0.375 100.018143 0.103 100.030685 0.062 101.025932 0.05 101.03862 0.841 102.033806 0.313 102.046417 0.761 103.041656 0.036 103.054321 1.33 104.049896 0.061 105.013474 0.106 105.044731 0.514 107.029114 1.657 108.036942 1.163 109.007248 0.076 109.044907 0.421 109.052773 0.056 110.015083 0.092 110.060387 0.084 111.022858 0.127 111.044106 0.08 111.995132 0.058 112.018166 0.052 113.002869 0.062 113.03968 1.604 113.049263 0.06 114.010826 0.195 114.03418 0.181 115.041824 0.142 115.054329 0.729 116.049561 0.144 117.057327 0.075 118.065071 0.062 119.039299 0.054 119.049187 2.044 119.999443 0.095 120.036942 0.077 120.044426 0.43 121.007233 0.09 121.030602 0.054 121.04496 3.623 122.015083 0.363 122.040192 5.559 122.051247 0.066 122.999725 0.702 123.022865 0.179 123.025009 0.05 123.035393 1.627 123.060585 0.7 124.030746 0.073 124.055862 1.828 125.038513 0.053 126.010567 0.082 126.033585 0.057 127.018478 0.157 127.041641 0.241 127.054199 0.103 128.043777 0.043 128.04953 21.302 128.054947 0.062 128.061325 0.058 128.067169 0.119 128.072052 0.134 129.013519 0.057 129.044769 2.858 129.057343 1.985 130.005768 0.1 130.040039 0.346 130.065292 0.064 131.029053 0.068 131.999435 0.066 132.044769 0.089 133.007385 0.048 133.044571 0.14 133.05249 0.209 134.015091 0.06 134.040207 0.095 135.022842 0.069 135.047974 8.047 136.007477 0.062 136.018265 0.037 136.055862 2.081 137.015533 0.297 137.038376 0.031 137.0634 0.063 138.010757 0.766 139.005951 0.585 139.054153 0.05 140.049652 0.624 141.044937 0.063 141.05748 1.178 142.021271 0.038 142.065445 0.483 143.060989 0.068 143.073364 0.189 144.036865 0.041 144.044983 0.088 145.044861 0.036 145.065002 0.301 146.01506 0.221 146.039627 0.513 146.052719 0.292 146.06015 17.061001 146.062729 0.069 146.066681 0.041 146.087662 0.113 147.010239 0.05 147.022873 0.09 147.060333 0.12 148.03067 0.098 148.055878 7.283 149.00325 0.051 149.015533 0.318 149.038589 0.121 149.06366 0.174 149.701569 0.031 149.709152 0.076 149.712875 0.051 149.715393 0.136 149.717728 0.112 149.723297 0.073 149.730682 0.047 150.010727 5.413 150.046371 0.174 151.018539 0.598 152.026779 0.059 152.049606 0.125 153.044876 0.296 153.057785 0.136 154.040131 0.087 154.052734 0.162 154.065262 0.086 155.029007 0.077 155.060577 1.023 158.060226 0.229 159.048386 0.13 160.056122 0.076 160.07605 0.206 161.038544 0.168 161.04866 0.063 161.063828 0.154 161.07695 0.051 162.010834 0.679 162.071686 0.096 163.00589 0.743 163.01889 0.404 163.054764 0.11 163.993835 0.154 164.000809 0.109 164.026382 25.26 164.044968 0.1 164.051529 0.296 164.058243 0.136 165.021744 0.189 165.070023 0.05 167.029099 0.034 167.073669 0.061 168.021149 0.074 168.037079 0.366 168.068436 0.269 169.061325 0.06 169.076431 1.149 170.052673 0.096 170.059647 0.219 170.084274 0.42 171.05629 0.33 172.030716 0.052 172.056107 1.317 173.038773 0.179 173.064026 0.648 173.515778 0.059 173.524139 0.098 173.526367 0.042 173.530289 0.059 174.034149 0.043 174.046524 1.257 174.072479 0.1 175.018936 0.046 175.054031 0.07 176.009918 0.05 176.026627 0.871 176.07518 0.062 177.021744 0.494 178.04213 0.236 179.037659 0.046 180.021881 0.083 181.01564 0.057 181.045197 0.059 182.053284 0.1 183.060944 0.094 185.064148 0.262 186.072052 0.056 187.054718 0.046 188.026672 0.153 188.087006 0.106 189.021851 0.773 190.029724 0.422 191.037781 0.06 193.065002 0.29 194.053207 0.184 194.060226 0.053 195.047852 0.064 195.060501 0.481 196.055786 0.263 196.072525 0.057 197.064072 0.17 198.071655 0.174 199.041779 0.039 199.067276 0.139 200.050003 0.033 201.057587 0.312 202.031601 0.051 202.065445 1.059 203.037704 0.082 203.060425 0.049 203.073303 0.287 204.045425 0.157 204.081116 0.138 205.053207 1.344 206.040237 0.039 206.049026 0.072 207.048431 0.099 208.056259 0.546 209.06398 0.833 210.073547 0.092 212.050659 0.08 213.082275 0.139 214.066605 0.157 214.089981 0.08 215.037766 0.08 217.021729 0.1 218.06015 0.103 219.04805 0.072 220.055847 0.121 220.076355 0.419 221.051224 0.032 221.063797 0.955 222.071838 5.89 223.06665 0.069 223.079254 0.846 224.087234 0.229 225.060226 0.052 226.05275 0.051 227.060638 0.113 228.055969 0.04 228.068604 0.181 229.050735 0.051 229.076492 1.767 230.048874 0.126 230.08429 0.412 231.025406 0.288 231.057663 0.051 231.092316 0.077 232.032349 0.142 232.05661 0.18 233.051239 0.054 233.063614 0.135 234.059479 1.276 235.067154 1.148 236.075089 0.514 238.042099 0.209 238.066666 0.079 239.062408 0.209 240.082169 0.126 243.025177 0.264 244.032928 2.104 245.040497 0.055 245.066986 0.064 246.059036 0.047 246.072647 0.053 247.067078 1.487 248.074829 1.635 249.082642 9.247 250.060196 0.085 250.090546 2.622 252.070419 0.147 253.077347 0.081 256.03302 0.111 257.028473 1.675 258.048523 0.513 259.043549 0.15 262.091187 0.056 263.098114 0.051 264.045868 0.091 265.053192 1.164 265.07782 0.059 268.033173 0.345 269.036804 0.104 270.036194 5.619 273.08316 0.126 274.083344 0.058 275.085266 0.091 276.094269 0.097 283.043976 2.162 284.05188 0.827 285.05957 2.218 290.108856 0.083 309.059784 0.131 310.055023 1.253 311.062622 1.131 324.06839 0.063 325.078247 0.058 325.967529 0.229 325.994507 0.631 326.013 0.555 326.041138 0.07 326.085449 100.0 326.13205 0.053 326.157013 0.385 326.176971 0.7 326.202606 0.263 326.228271 0.134 326.253479 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010146384 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146384 SCANS=16660 41.006367 0.066 42.033955 0.93 44.049583 0.136 51.023102 0.3 53.038692 0.118 54.03384 0.056 56.049576 0.294 65.038689 0.14 67.054306 0.082 68.04953 0.65 75.023102 0.385 77.034164 0.054 77.038696 0.521 79.021111 0.078 81.517853 0.183 81.524071 0.228 89.038658 0.081 91.047699 0.062 91.054291 1.895 91.061096 0.057 92.049522 0.069 93.033424 0.086 93.057343 0.107 95.029503 0.232 95.04924 2.06 95.056396 0.073 96.037521 0.071 96.044472 0.271 97.045052 0.111 101.038727 0.841 102.033974 0.185 102.046516 0.761 103.054321 1.33 104.049896 0.061 105.044861 0.447 108.037041 0.169 109.044907 0.421 109.052773 0.056 110.060387 0.084 111.044106 0.08 111.995132 0.058 113.002869 0.062 113.039825 1.604 113.049263 0.06 114.010826 0.195 114.034424 0.181 115.041916 0.142 115.054359 0.729 116.049561 0.144 117.057518 0.048 119.039299 0.054 119.049316 2.044 120.044548 0.43 121.030602 0.054 121.044968 3.623 122.040192 5.559 122.051247 0.066 122.999748 0.702 123.025009 0.05 123.035423 1.627 123.060585 0.7 124.055862 1.828 126.010567 0.082 126.033585 0.057 127.018532 0.157 127.041771 0.241 127.054199 0.103 128.049591 21.302 128.061325 0.058 128.067169 0.119 128.072052 0.134 129.044891 2.858 129.057388 1.985 130.005768 0.1 130.040466 0.171 130.065292 0.064 132.044769 0.089 133.044373 0.14 133.052536 0.209 134.040359 0.095 135.048035 8.047 136.007477 0.062 136.055908 2.081 137.015533 0.297 137.0634 0.063 138.010757 0.766 139.005981 0.585 140.049744 0.624 141.044937 0.063 141.05751 1.178 142.065445 0.483 143.060989 0.068 143.073364 0.189 144.044983 0.088 145.065079 0.301 146.039398 0.513 146.060226 17.061001 146.087662 0.113 147.060333 0.12 148.055939 7.283 149.00325 0.051 149.01561 0.318 149.06366 0.174 150.010742 5.413 151.018555 0.598 152.026779 0.059 152.049744 0.125 153.044891 0.296 153.057785 0.136 154.040512 0.085 154.052734 0.162 154.065262 0.086 155.060593 1.023 158.060226 0.229 159.048386 0.13 160.056122 0.076 160.07605 0.206 161.04866 0.063 161.063828 0.154 161.07695 0.051 162.010834 0.679 162.071686 0.096 163.00592 0.743 163.018997 0.404 163.055328 0.07 163.993835 0.154 164.000809 0.109 164.026428 25.26 164.044968 0.1 164.051865 0.296 164.058243 0.136 165.02179 0.189 167.073669 0.061 168.021149 0.074 168.068542 0.269 169.061325 0.06 169.076477 1.149 170.059647 0.219 170.084274 0.42 171.05629 0.33 172.056168 1.317 173.064026 0.648 173.515778 0.059 173.523285 0.098 173.530289 0.059 174.072479 0.1 175.018936 0.046 175.053772 0.07 176.009918 0.05 176.026627 0.871 176.07518 0.062 177.021744 0.494 178.04213 0.236 179.037659 0.046 180.021881 0.083 181.01564 0.057 181.045197 0.059 182.053284 0.1 183.060944 0.094 185.064148 0.262 186.072052 0.056 187.053925 0.046 188.026672 0.153 188.087006 0.106 189.021851 0.773 190.029724 0.422 191.037781 0.06 193.065201 0.29 194.054535 0.135 195.060547 0.481 196.055893 0.263 196.072525 0.057 197.064346 0.17 198.071655 0.174 199.067276 0.139 201.057831 0.312 202.031601 0.051 202.065567 1.059 203.037704 0.082 203.073303 0.287 204.045425 0.157 204.081116 0.138 205.053207 1.344 206.049026 0.072 207.048828 0.099 208.056458 0.546 209.064011 0.833 210.073547 0.092 212.050659 0.08 213.082275 0.139 214.066605 0.157 214.089981 0.08 215.037766 0.08 217.021729 0.1 220.055145 0.059 220.076447 0.419 221.063889 0.955 222.07196 5.89 223.079254 0.846 224.087234 0.229 225.060226 0.052 228.06871 0.181 229.050735 0.051 229.076645 1.767 230.048874 0.126 230.08429 0.412 231.025406 0.288 231.057663 0.051 231.092316 0.077 232.032349 0.142 232.057098 0.18 233.063614 0.135 234.059647 1.276 235.06723 1.148 236.075089 0.514 238.042099 0.209 238.067017 0.079 239.062408 0.209 240.082169 0.126 243.025177 0.264 244.032928 2.104 245.040497 0.055 245.066986 0.064 246.072647 0.053 247.067261 1.487 248.074982 1.635 249.082809 9.247 250.060196 0.085 250.090744 2.622 252.070419 0.147 253.077347 0.081 256.033142 0.111 257.028564 1.675 258.048523 0.513 259.043549 0.15 262.091187 0.056 263.098114 0.051 264.045868 0.091 265.053192 1.164 265.07782 0.059 268.033173 0.345 269.036804 0.104 270.036194 5.619 273.08316 0.126 274.083344 0.058 275.085266 0.091 276.094269 0.097 283.043976 2.162 284.05188 0.827 285.05957 2.218 290.108856 0.083 309.059784 0.131 310.055023 1.253 311.062622 1.131 324.06839 0.063 325.078247 0.058 325.967529 0.229 325.994507 0.631 326.013 0.555 326.041138 0.07 326.085449 100.0 326.13205 0.053 326.157013 0.385 326.176971 0.7 326.202606 0.263 326.228271 0.134 326.253479 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010146385 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146385 SCANS=16661 41.006367 0.26 42.033955 3.681 44.049583 0.54 51.023102 1.188 53.038692 0.468 54.03384 0.223 56.049576 1.163 65.038689 0.555 67.054306 0.324 68.04953 2.573 75.023102 1.522 77.034164 0.212 77.038696 2.062 79.021568 0.218 89.038658 0.32 91.047699 0.245 91.054291 7.501 91.061096 0.227 92.049522 0.274 93.033424 0.34 93.057343 0.425 95.029503 0.919 95.04924 8.155 95.056396 0.287 96.037521 0.28 96.044472 1.071 97.045052 0.438 101.038727 3.329 102.033974 0.731 102.046516 3.013 103.054321 5.264 104.049896 0.24 105.044861 1.771 108.037041 0.671 109.044907 1.668 109.052773 0.223 110.060387 0.333 111.044106 0.317 111.995132 0.231 113.002869 0.245 113.039825 6.352 113.049263 0.237 114.010826 0.771 114.034424 0.718 115.041916 0.562 115.054359 2.886 116.049561 0.572 117.057518 0.189 119.039299 0.213 119.049316 8.09 120.044548 1.701 121.030602 0.216 121.044968 14.342 122.040192 22.006001 122.051247 0.26 122.999748 2.778 123.025009 0.196 123.035423 6.442 123.060585 2.772 124.055862 7.236 126.010567 0.326 126.033585 0.224 127.018532 0.623 127.041771 0.955 127.054199 0.408 128.049591 84.333 128.061325 0.228 128.067169 0.471 128.072052 0.532 129.044891 11.313 129.057388 7.86 130.005768 0.396 130.040466 0.679 130.065292 0.254 132.044769 0.353 133.044373 0.553 133.052536 0.827 134.040359 0.377 135.048035 31.858 136.007477 0.246 136.055908 8.237 137.015533 1.175 137.0634 0.25 138.010757 3.034 139.005981 2.318 140.049744 2.47 141.044937 0.25 141.05751 4.664 142.065445 1.912 143.060989 0.269 143.073364 0.747 144.044983 0.35 145.065079 1.193 146.039398 2.032 146.060226 67.543999 146.087662 0.449 147.060333 0.475 148.055939 28.830999 149.00325 0.203 149.01561 1.259 149.06366 0.688 150.010742 21.429001 151.018555 2.366 152.026779 0.235 152.049744 0.495 153.044891 1.172 153.057785 0.538 154.040512 0.336 154.052734 0.641 154.065262 0.342 155.060593 4.049 158.060226 0.909 159.048386 0.515 160.056122 0.301 160.07605 0.816 161.04866 0.249 161.063828 0.608 161.07695 0.201 162.010834 2.69 162.071686 0.382 163.00592 2.941 163.018997 1.598 163.055328 0.275 163.993835 0.61 164.000809 0.433 164.026443 100.0 164.044968 0.397 164.051865 1.174 164.058243 0.539 165.02179 0.749 167.073669 0.241 168.021149 0.295 168.068542 1.066 169.061325 0.238 169.076477 4.549 170.059647 0.866 170.084274 1.665 171.05629 1.306 172.056168 5.215 173.064026 2.565 173.515778 0.232 173.522995 0.387 173.530289 0.233 174.072479 0.397 175.018936 0.183 175.053772 0.275 176.009918 0.197 176.026627 3.449 176.07518 0.247 177.021744 1.954 178.04213 0.935 179.037659 0.183 180.021881 0.327 181.01564 0.226 181.045197 0.235 182.053284 0.395 183.060944 0.371 185.064148 1.036 186.072052 0.22 187.053925 0.184 188.026672 0.605 188.087006 0.42 189.021851 3.06 190.029724 1.671 191.037781 0.236 193.065201 1.146 194.054535 0.535 195.060547 1.905 196.055893 1.043 196.072525 0.225 197.064346 0.674 198.071655 0.689 199.067276 0.548 201.057831 1.235 202.031601 0.2 202.065567 4.192 203.037704 0.326 203.073303 1.136 204.045425 0.62 204.081116 0.547 205.053207 5.322 206.049026 0.284 207.048828 0.391 208.056458 2.163 209.064011 3.299 210.073547 0.365 212.050659 0.316 213.082275 0.552 214.066605 0.621 214.089981 0.315 215.037766 0.318 217.021729 0.397 220.055145 0.234 220.076447 1.66 221.063889 3.781 222.07196 23.316 223.079254 3.35 224.087234 0.907 225.060226 0.206 228.06871 0.715 229.050735 0.204 229.076645 6.997 230.048874 0.498 230.08429 1.629 231.025406 1.14 231.057663 0.202 231.092316 0.306 232.032349 0.561 232.057098 0.714 233.063614 0.534 234.059647 5.051 235.06723 4.546 236.075089 2.037 238.042099 0.829 238.067017 0.312 239.062408 0.828 240.082169 0.498 243.025177 1.046 244.032928 8.331 245.040497 0.217 245.066986 0.253 246.072647 0.211 247.067261 5.887 248.074982 6.472 249.082825 36.605999 250.060196 0.336 250.090744 10.381 252.070419 0.582 253.077347 0.322 256.033142 0.438 257.028564 6.631 258.048523 2.029 259.043549 0.596 262.091187 0.222 263.098114 0.202 264.045868 0.362 265.053192 4.606 265.07782 0.232 268.033173 1.364 269.036804 0.413 270.036194 22.247 273.08316 0.498 274.083344 0.229 275.085266 0.359 276.094269 0.383 283.043976 8.559 284.05188 3.275 285.059662 8.779 290.108856 0.33 309.059784 0.519 310.055023 4.961 311.062622 4.477 324.06839 0.25 325.078247 0.228 326.085938 10.477 326.13205 0.209 END IONS BEGIN IONS TITLE=CCMSLIB00010146386 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146386 SCANS=16662 79.02079 0.078 81.517853 0.183 81.524071 0.228 164.025864 0.31 173.523605 0.089 249.082642 0.079 285.059204 0.434 325.967529 0.229 325.994507 0.631 326.013 0.555 326.041138 0.07 326.085419 100.0 326.157013 0.385 326.176971 0.7 326.202606 0.263 326.228271 0.134 326.253479 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010146387 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146387 SCANS=16663 41.005493 0.26 41.007481 0.223 42.033955 3.681 44.04958 0.54 51.023079 1.188 53.038715 0.468 54.03384 0.223 56.049545 1.163 65.038666 0.533 67.054268 0.324 68.04953 2.573 75.02314 1.522 77.038696 2.023 79.021568 0.218 89.038628 0.32 91.047699 0.245 91.054291 7.501 92.049522 0.274 93.033234 0.293 93.057419 0.425 95.029488 0.919 95.04924 8.067 95.056412 0.258 96.037338 0.28 96.044441 1.071 97.045059 0.438 101.038734 3.329 102.034058 0.629 102.046539 3.013 103.054329 5.153 104.049896 0.24 105.044861 1.771 108.037071 0.671 109.044937 1.668 110.060387 0.333 111.044106 0.317 111.995224 0.231 113.002869 0.245 113.039841 6.352 113.049263 0.237 114.01091 0.771 114.034691 0.7 115.041756 0.562 115.054367 2.865 116.04953 0.572 119.049324 8.09 120.044525 1.701 121.04496 14.298 122.040207 22.006001 122.051071 0.26 122.999763 2.533 123.035439 6.442 123.060608 2.772 124.055862 7.236 126.010551 0.326 127.018547 0.623 127.041779 0.837 127.054131 0.408 128.049606 84.333 128.067169 0.471 128.071869 0.497 129.044907 11.1 129.057388 7.86 130.005661 0.396 130.04039 0.679 130.065323 0.254 132.044556 0.353 133.044357 0.553 133.052536 0.827 134.040146 0.285 135.04805 31.858 136.007477 0.246 136.055908 8.237 137.015503 1.175 138.010757 3.034 139.005951 2.314 140.049774 2.47 141.044891 0.23 141.05751 4.537 142.065445 1.912 143.060791 0.269 143.073364 0.747 144.044495 0.26 145.065125 1.193 146.039444 2.032 146.060242 66.725998 146.087646 0.449 147.06041 0.431 148.055939 28.757 149.00325 0.203 149.015762 0.967 149.063782 0.688 150.010742 21.429001 151.018539 2.366 152.026779 0.235 152.049469 0.41 153.04483 0.786 153.057846 0.538 154.040329 0.336 154.052795 0.56 154.064941 0.212 155.060623 4.049 158.060226 0.672 159.048676 0.469 160.055786 0.301 160.076035 0.812 161.04866 0.249 161.063751 0.608 161.07695 0.201 162.010849 2.357 162.071487 0.34 163.005981 2.941 163.018982 1.598 163.05513 0.275 164.026443 100.0 164.051895 1.174 164.058258 0.539 165.02182 0.691 167.073669 0.241 168.068588 1.066 169.061417 0.238 169.076462 4.549 170.059708 0.866 170.084274 1.589 171.056305 1.306 172.056152 5.215 173.06398 2.565 173.515778 0.232 173.530289 0.233 174.072205 0.397 175.053986 0.261 176.009918 0.197 176.026657 3.449 176.075409 0.247 177.021744 1.954 178.042252 0.935 180.021362 0.327 181.045197 0.235 182.053284 0.395 183.061142 0.371 185.064026 1.036 188.026596 0.605 188.086792 0.42 189.021805 2.919 190.0298 1.671 193.065247 1.146 194.054733 0.535 195.060638 1.905 196.055893 0.888 196.072525 0.225 197.064499 0.674 198.071381 0.689 199.067154 0.488 201.057724 0.947 202.031601 0.2 202.065613 3.917 203.037735 0.236 203.073242 1.136 204.045654 0.62 204.081039 0.547 205.053207 5.004 206.049225 0.208 207.048981 0.391 208.056458 2.163 209.064011 3.299 210.073395 0.365 212.050964 0.305 213.082153 0.552 214.066437 0.452 214.08902 0.216 215.038101 0.258 217.021576 0.325 220.05513 0.221 220.076416 1.63 221.06395 3.781 222.071991 23.17 223.079224 2.951 224.08725 0.673 225.060226 0.206 228.069077 0.638 229.050735 0.204 229.07666 6.493 230.048752 0.498 230.08429 1.629 231.025497 1.14 231.092239 0.285 232.032318 0.561 232.057205 0.714 233.063797 0.534 234.059616 4.927 235.067169 4.546 236.075089 2.037 238.042282 0.492 238.067337 0.312 239.062592 0.714 240.081909 0.458 243.025177 1.046 244.032959 8.331 245.040497 0.217 245.066986 0.253 246.072647 0.211 247.067245 5.887 248.074997 6.117 249.082809 35.807999 250.090729 9.905 252.070145 0.515 253.077408 0.274 256.033173 0.322 257.028625 6.631 258.048553 1.998 259.04306 0.428 262.091187 0.222 263.098114 0.202 264.046112 0.362 265.053253 4.173 265.07782 0.232 268.033142 1.336 269.037292 0.365 270.036194 22.247 273.082703 0.498 275.085236 0.359 276.094269 0.383 283.044037 8.504 284.052032 3.275 285.059631 8.779 290.108673 0.295 309.059784 0.519 310.055084 4.533 311.062653 4.477 325.078247 0.228 326.085938 9.938 326.13205 0.209 END IONS BEGIN IONS TITLE=CCMSLIB00010146388 PEPMASS=326.085 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=MCE-DRUG NAME=Basimglurant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146388 SCANS=16664 79.02079 0.078 81.517853 0.183 81.524071 0.228 164.025864 0.31 173.523926 0.089 249.082642 0.079 285.059204 0.434 325.967529 0.229 325.994507 0.631 326.013 0.555 326.085419 100.0 326.157013 0.385 326.176971 0.7 326.202606 0.263 326.228271 0.134 326.253479 0.086 END IONS BEGIN IONS TITLE=CCMSLIB00010146389 PEPMASS=424.063 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=MCE-DRUG NAME=cephapirin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 INCHIAUX=UQLLWWBDSUHNEB-CZUORRHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146389 SCANS=16665 42.021317 0.402 42.033897 1.204 43.017937 0.88 44.979427 7.577 50.015152 0.288 51.022984 1.654 52.030792 6.063 53.038612 1.894 54.033878 0.684 58.995045 0.536 65.038612 1.896 66.033836 0.309 67.029053 0.428 67.041664 1.429 67.054214 0.54 68.036873 1.704 68.049469 4.387 68.979317 2.67 69.044693 5.464 70.99498 0.545 72.99807 0.506 73.010582 0.887 74.005943 0.35 75.01368 0.734 78.033806 2.042 79.041626 33.283001 80.049454 39.285 80.051552 0.666 81.044701 1.024 81.057343 1.993 82.028671 1.503 82.052528 4.858 82.065155 0.944 84.031784 0.477 85.010628 11.254 86.005852 2.771 87.013725 0.745 91.041695 0.444 92.049461 2.023 93.044693 1.595 93.057335 4.071 94.052612 0.299 94.065224 0.828 95.049118 0.446 95.060349 1.973 96.04435 4.42 96.068153 1.109 97.010658 3.982 98.005913 0.432 98.023544 1.418 99.026299 2.172 100.008904 0.362 100.021545 3.505 106.052574 1.073 107.060356 11.546 107.062553 0.3 108.068184 23.691999 109.010628 0.996 109.076057 1.04 110.060104 0.684 111.013756 35.928001 111.026634 1.451 111.031441 0.75 112.019325 0.331 112.02153 100.0 112.024986 0.829 112.02919 1.63 112.03569 1.05 112.039574 2.55 113.029411 0.586 114.037209 4.272 115.008575 0.924 119.06041 3.527 120.044449 1.98 120.06823 3.367 123.013733 0.749 124.021576 87.327003 125.029388 19.216 126.037193 4.943 128.016602 1.025 135.055283 3.282 136.021591 2.253 136.063614 0.927 137.005539 0.306 138.03714 0.736 139.032486 4.605 140.016541 2.436 140.040253 1.75 141.048126 39.803001 142.03215 0.355 147.055389 2.333 148.063141 9.269 149.710083 0.668 149.713013 0.475 149.714905 1.524 149.719833 0.802 149.725571 0.736 151.032425 1.557 152.010925 0.338 152.01651 61.611 152.026825 1.136 153.048141 7.679 154.032135 0.932 156.011414 3.137 164.016586 0.368 164.040298 0.747 165.048264 4.487 167.027527 5.24 169.043289 4.51 173.519104 0.587 173.523315 0.97 173.526367 0.541 179.027435 0.614 181.043213 44.407001 193.043198 17.693001 207.059357 0.782 209.038269 20.447001 226.023544 9.193 236.049026 0.686 250.04718 1.239 253.010345 1.711 259.078308 0.252 259.590271 0.65 292.057892 85.008003 320.008789 0.619 320.052673 18.167999 336.047943 1.217 364.042419 16.583 424.063141 3.5 END IONS BEGIN IONS TITLE=CCMSLIB00010146390 PEPMASS=424.063 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=MCE-DRUG NAME=cephapirin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 INCHIAUX=UQLLWWBDSUHNEB-CZUORRHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146390 SCANS=16666 44.9795 1.885 53.038548 0.751 54.033901 0.684 65.038658 0.634 67.041695 1.429 68.0495 2.497 69.044685 5.464 73.010582 0.887 75.013611 0.682 79.041649 4.456 80.049438 16.292999 81.044662 1.024 81.057396 1.213 82.028648 1.503 82.052582 0.844 85.010605 11.254 86.005844 2.771 92.049446 0.867 93.04467 0.843 93.057327 3.022 94.065323 0.702 95.060326 1.69 96.044296 2.056 97.010643 3.982 98.023369 0.937 99.026321 0.901 100.021545 3.505 106.052742 0.596 107.060333 9.144 108.068184 17.503 109.076149 1.04 111.013756 35.928001 111.027191 0.773 112.021515 100.0 112.02919 1.63 112.03569 1.05 112.039574 2.55 114.037224 4.177 115.008575 0.924 119.060379 2.182 120.044464 1.522 120.068237 1.691 123.013771 0.602 124.021591 87.327003 125.029388 19.216 126.037163 4.943 128.016602 1.025 135.055267 3.282 136.021576 2.253 136.063614 0.927 138.037079 0.736 139.032471 4.605 140.016525 1.472 140.040131 1.141 141.048111 39.803001 147.055542 1.227 148.063156 4.132 149.709595 0.668 149.72049 0.802 149.725571 0.736 151.03241 1.557 152.016495 56.327 152.026825 1.136 153.048157 3.31 154.032104 0.594 156.011414 3.137 165.048264 4.487 167.027512 2.98 169.04332 4.51 173.519104 0.587 179.027344 0.614 181.043259 29.673 193.043198 17.693001 207.059616 0.782 209.038284 20.447001 226.023544 9.193 236.049026 0.686 250.047562 1.239 253.010345 1.711 259.590271 0.65 292.057953 85.008003 320.008789 0.619 320.052673 18.167999 336.047943 1.217 364.042419 16.583 424.063141 3.5 END IONS BEGIN IONS TITLE=CCMSLIB00010146391 PEPMASS=424.063 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=MCE-DRUG NAME=cephapirin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 INCHIAUX=UQLLWWBDSUHNEB-CZUORRHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146391 SCANS=16667 44.9795 1.885 53.038548 0.751 54.033901 0.684 65.038658 0.634 67.041695 1.429 68.0495 2.497 69.044685 5.464 73.010582 0.887 75.013611 0.682 79.041649 4.456 80.049438 16.292999 81.044662 1.024 81.057396 1.213 82.028648 1.503 82.052582 0.844 85.010628 11.254 86.005844 2.771 92.049446 0.867 93.04467 0.843 93.057327 3.022 94.065323 0.702 95.060326 1.69 96.044296 2.056 97.010643 3.982 98.023369 0.937 99.026321 0.901 100.021545 3.505 106.052742 0.596 107.060333 9.144 108.068184 17.503 109.076149 1.04 111.013748 35.928001 111.027191 0.773 112.021545 100.0 112.028976 1.63 112.039719 2.55 114.037224 4.177 115.008575 0.924 119.060379 2.182 120.044464 1.522 120.068237 1.691 123.013771 0.602 124.021591 87.327003 125.029381 19.216 126.037193 4.943 128.016602 1.025 135.055267 3.282 136.021576 2.253 136.063614 0.927 138.037079 0.736 139.032455 4.605 140.016525 1.472 140.040131 1.141 141.048141 16.354 147.055542 1.227 148.063156 4.132 149.709595 0.668 149.72049 0.802 151.032425 1.557 152.016525 39.074001 153.048187 3.31 154.032104 0.594 156.011459 3.137 167.027527 2.98 169.043381 2.33 179.027344 0.614 181.043274 8.588 193.043198 17.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010146392 PEPMASS=424.063 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=MCE-DRUG NAME=cephapirin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 INCHIAUX=UQLLWWBDSUHNEB-CZUORRHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146392 SCANS=16668 85.010681 1.531 111.013985 1.582 112.021614 70.873001 124.021858 1.28 126.037117 1.219 141.048233 26.268999 152.016602 31.934999 156.01181 0.879 165.048355 4.499 167.02742 1.329 169.043472 2.368 173.519104 0.691 181.043274 16.691 193.043289 0.717 209.038269 23.072001 226.023422 5.17 250.047409 0.836 253.010452 1.181 259.590271 0.765 292.057739 100.0 320.008789 0.728 320.05249 21.372 336.047546 1.432 364.042206 19.507 424.063477 4.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146393 PEPMASS=424.063 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=MCE-DRUG NAME=cephapirin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 INCHIAUX=UQLLWWBDSUHNEB-CZUORRHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146393 SCANS=16669 85.010475 3.517 111.01371 3.154 112.021408 100.0 112.029434 1.644 112.03569 1.199 112.039207 1.142 124.021599 4.251 125.029449 1.995 126.037125 2.335 135.055267 1.237 139.032532 0.676 141.048035 45.438 149.725571 0.84 151.032364 0.826 152.016418 64.302002 152.026825 1.296 153.04805 0.769 156.011215 2.563 165.048187 5.122 167.027557 2.467 169.043213 5.148 181.043243 33.875 193.043121 1.687 207.059616 0.893 209.038284 23.341999 226.023605 10.494 236.049026 0.783 250.047653 1.415 253.010284 1.954 292.058258 74.552002 320.053162 8.478 336.048401 1.233 364.042908 7.958 424.061401 0.774 END IONS BEGIN IONS TITLE=CCMSLIB00010146394 PEPMASS=223.111 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=MCE-DRUG NAME=l-buthionine sulfoximine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 INCHIAUX=KJQFBVYMGADDTQ-CVSPRKDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146394 SCANS=16670 41.038651 5.301 42.033913 0.427 43.041718 0.327 44.049423 2.966 44.979362 0.767 45.987232 0.601 46.028805 0.114 46.995064 0.164 47.990253 6.965 53.013447 0.186 53.038609 0.461 54.033821 4.912 55.054218 13.403 56.049431 100.0 56.053108 1.217 57.033554 0.111 57.069878 19.219999 58.994911 2.138 59.048897 0.614 59.990269 0.121 61.010517 0.712 62.989868 8.704 66.000755 4.537 72.044098 2.043 74.023544 19.747 74.059853 15.021 74.064766 0.38 77.005524 0.125 79.021149 0.287 84.044273 6.274 85.010635 0.385 85.028313 1.126 86.005745 1.17 86.989769 0.547 87.026199 2.539 88.021362 2.316 100.039001 2.834 102.045929 0.342 102.054749 79.549004 102.058044 0.521 102.062492 1.512 102.066727 1.295 102.070343 0.867 102.075127 0.334 103.075035 0.438 104.016312 3.1 105.03669 3.579 118.049538 0.895 122.063179 31.955 122.072449 0.508 132.011154 0.682 133.067963 0.751 149.714432 0.375 149.717911 0.168 150.02182 2.377 173.517242 0.254 205.100693 2.093 223.111526 25.177999 223.136948 0.24 END IONS BEGIN IONS TITLE=CCMSLIB00010146395 PEPMASS=223.111 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=MCE-DRUG NAME=l-buthionine sulfoximine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 INCHIAUX=KJQFBVYMGADDTQ-CVSPRKDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146395 SCANS=16671 44.049385 3.729 44.979267 0.674 47.990128 2.897 54.033688 0.778 55.054043 3.783 56.049309 71.952003 56.053478 1.53 57.069729 3.737 58.994839 2.688 59.048897 0.772 61.010487 0.895 62.989681 3.63 66.00058 1.477 72.044098 2.568 74.023392 16.002001 74.059731 18.882999 74.064766 0.478 79.021149 0.361 84.044083 5.167 85.028191 1.248 86.005676 1.471 86.9897 0.688 87.02597 1.383 88.02124 2.912 100.038963 3.563 102.045929 0.43 102.054619 100.0 102.062492 1.901 102.066727 1.628 102.070343 1.09 102.075127 0.42 103.075035 0.55 104.016205 3.171 105.036537 4.499 118.049538 1.125 122.063126 40.171001 122.072449 0.639 132.011047 0.857 133.067963 0.944 149.714462 0.471 150.021759 2.988 173.517242 0.319 205.100693 2.631 223.111526 31.652 223.136948 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00010146396 PEPMASS=223.111 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=MCE-DRUG NAME=l-buthionine sulfoximine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 INCHIAUX=KJQFBVYMGADDTQ-CVSPRKDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146396 SCANS=16672 44.049412 5.182 44.979267 0.937 47.990147 4.026 54.033669 1.081 55.054085 5.257 56.049335 100.0 56.052517 2.094 56.054272 2.126 56.055805 0.903 57.069748 5.194 58.994839 3.736 59.048912 0.632 61.010487 1.244 62.989727 5.045 66.000641 2.053 74.023438 22.24 74.059814 9.338 79.021149 0.502 84.044189 4.823 85.028221 1.734 86.005676 2.045 86.9897 0.956 87.026207 0.554 88.021332 3.067 102.054764 6.69 104.016251 4.406 149.714462 0.655 END IONS BEGIN IONS TITLE=CCMSLIB00010146397 PEPMASS=223.111 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=MCE-DRUG NAME=l-buthionine sulfoximine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 INCHIAUX=KJQFBVYMGADDTQ-CVSPRKDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146397 SCANS=16673 44.049343 0.815 47.990051 0.35 55.053986 1.111 56.049278 13.461 56.052498 0.486 57.069733 0.502 59.048946 0.775 62.989647 1.879 66.000603 0.406 72.044106 2.578 74.023369 5.158 74.059731 12.518 74.064728 0.343 84.04406 3.102 85.028114 0.459 87.025894 0.961 88.021164 1.497 100.038971 3.577 102.054642 100.0 102.062424 1.908 102.066765 1.634 102.070335 0.91 102.075127 0.422 103.075005 0.521 104.016113 0.716 105.036591 3.382 118.049568 1.129 122.063148 40.326 122.072464 0.641 132.011139 0.769 133.068146 0.947 150.021759 3.0 205.100769 2.641 223.111557 31.774 END IONS BEGIN IONS TITLE=CCMSLIB00010146398 PEPMASS=223.111 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=MCE-DRUG NAME=l-buthionine sulfoximine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 INCHIAUX=KJQFBVYMGADDTQ-CVSPRKDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146398 SCANS=16674 44.049332 1.153 47.990089 0.637 54.033737 0.303 55.053993 2.137 56.049248 24.047001 56.052517 0.773 56.053997 0.598 57.069649 0.991 59.048836 0.704 62.989643 2.968 66.000473 0.866 72.044083 2.247 74.023308 8.484 74.0597 18.882999 74.064796 0.478 84.044029 5.167 85.028175 0.819 87.025948 1.383 88.02121 2.912 100.038948 2.951 102.045929 0.43 102.054596 100.0 102.062584 1.434 102.066689 1.622 102.070351 1.09 103.075066 0.55 104.016144 1.504 105.036499 4.499 118.049469 0.504 122.063095 33.855 122.072426 0.433 132.010971 0.857 133.067764 0.9 150.021759 2.978 173.517242 0.319 205.100494 1.068 223.111404 9.515 223.136948 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00010146399 PEPMASS=140.038 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=MCE-DRUG NAME=Homotaurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCS(=O)(=O)O INCHI=InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) INCHIAUX=SNKZJIOFVMKAOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146399 SCANS=16675 41.038635 30.318001 41.04071 0.956 44.979279 13.687 45.987045 3.408 46.994923 15.688 49.010704 1.142 56.964622 1.14 57.934757 18.812 58.065098 4.294 59.049103 21.406 60.986507 0.671 61.007263 0.843 61.010574 13.953 62.018368 4.343 62.989784 5.571 63.006466 1.341 63.997616 10.176 78.996887 1.166 79.021027 14.029 80.024483 2.051 86.003418 1.966 87.001274 0.976 97.007317 10.655 98.96125 4.286 99.003113 1.561 109.010597 2.401 109.491348 1.714 110.008636 2.996 111.487694 0.858 116.971832 11.713 117.002991 1.734 118.016304 1.003 119.014046 1.272 122.026978 2.862 123.010956 100.0 123.020119 1.634 126.96743 0.56 131.994263 1.469 132.498474 16.121 139.000793 0.817 140.010696 2.574 140.03743 73.846001 140.048584 1.187 140.99617 1.139 141.02153 4.659 142.975342 8.083 143.983154 1.67 149.70578 1.117 149.718521 1.779 149.72197 2.071 END IONS BEGIN IONS TITLE=CCMSLIB00010146400 PEPMASS=140.038 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=MCE-DRUG NAME=Homotaurine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCS(=O)(=O)O INCHI=InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) INCHIAUX=SNKZJIOFVMKAOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146400 SCANS=16676 41.036671 0.813 41.038616 27.386999 41.04071 0.956 44.979279 13.687 45.987045 3.408 46.994915 15.688 56.964622 1.14 57.934681 10.993 58.065079 4.294 59.049065 21.406 61.007263 0.843 61.010555 13.953 62.018368 4.343 62.989784 5.571 63.006466 1.341 63.997616 10.176 78.996788 1.166 79.021027 14.029 80.024483 2.051 86.003418 1.966 87.001274 0.976 97.007317 10.655 98.961121 1.488 99.003113 1.561 109.010597 2.401 109.491348 1.714 110.008636 2.996 111.487694 0.858 116.971764 7.821 117.002991 1.734 118.016304 1.003 119.014046 1.272 122.026939 2.862 123.010918 100.0 123.020119 1.634 131.994263 1.469 132.498474 16.121 139.000793 0.817 140.010696 2.574 140.03743 73.846001 140.048584 1.187 140.99617 1.139 141.02153 4.659 142.975342 8.083 143.983154 1.67 149.70578 1.117 149.718521 1.779 149.72197 2.071 END IONS BEGIN IONS TITLE=CCMSLIB00010146401 PEPMASS=140.038 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=MCE-DRUG NAME=Homotaurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCS(=O)(=O)O INCHI=InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) INCHIAUX=SNKZJIOFVMKAOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146401 SCANS=16677 41.038502 34.748001 44.979259 87.244003 45.987045 21.726 46.994896 100.0 56.964622 7.266 57.934628 70.071999 59.048946 7.241 61.010479 56.847 62.018288 27.68 62.989712 35.512001 63.997524 19.936001 78.996788 7.432 79.021088 11.071 97.007339 67.918999 99.003113 9.949 142.975281 51.523998 143.982956 10.645 149.718521 11.339 END IONS BEGIN IONS TITLE=CCMSLIB00010146402 PEPMASS=140.038 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=MCE-DRUG NAME=Homotaurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCS(=O)(=O)O INCHI=InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) INCHIAUX=SNKZJIOFVMKAOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146402 SCANS=16678 41.036671 1.15 41.038689 38.747002 41.04071 1.353 44.979469 1.898 46.995037 3.746 57.934837 5.166 58.065163 6.075 59.049168 30.285 61.007263 1.192 61.01067 19.74 62.018494 3.743 62.989944 5.747 63.006466 1.897 63.997749 14.396 79.021179 13.947 80.02459 2.902 86.003418 2.781 87.001274 1.381 97.007141 1.839 98.961243 1.597 109.010849 2.077 109.491684 1.666 110.008949 2.531 111.487694 1.214 116.971901 7.545 122.027298 2.642 123.011063 100.0 132.498825 1.697 139.000793 1.155 140.037628 20.468 140.996429 1.611 141.021652 4.929 142.975449 5.658 143.983429 1.677 END IONS BEGIN IONS TITLE=CCMSLIB00010146403 PEPMASS=140.038 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=MCE-DRUG NAME=Homotaurine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCS(=O)(=O)O INCHI=InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) INCHIAUX=SNKZJIOFVMKAOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146403 SCANS=16679 41.038475 10.078 58.064919 2.198 59.048897 12.123 61.010399 5.629 62.989639 1.799 63.997463 7.238 79.020905 14.029 80.024345 1.589 98.961029 1.488 109.010445 2.401 109.491119 1.714 110.008453 2.996 116.971664 7.821 117.002991 1.734 118.016304 1.003 119.014046 1.272 122.026703 2.862 123.010811 100.0 123.020119 1.634 131.994263 1.469 132.498444 16.121 140.010696 2.574 140.037399 73.846001 140.048584 1.187 140.99588 1.022 141.021439 4.659 149.70578 1.117 149.72197 2.071 END IONS BEGIN IONS TITLE=CCMSLIB00010146404 PEPMASS=389.072 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=MCE-DRUG NAME=AZD1981 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146404 SCANS=16680 42.033913 0.176 43.017918 1.518 63.023006 0.181 65.038567 1.622 75.022865 0.22 77.038567 0.272 79.054184 0.607 80.049438 0.296 89.038567 2.023 90.046379 1.658 91.054199 4.072 93.057274 0.723 95.049103 0.877 102.046333 0.2 103.054199 0.86 104.049469 0.997 105.044739 0.172 105.057274 0.193 105.069901 0.529 106.065125 0.327 115.054214 10.954 116.049469 2.038 116.062019 0.171 117.057281 12.039 118.065125 1.362 119.060417 0.267 119.07296 0.541 130.06514 5.759 131.060425 0.328 131.072983 1.93 132.068237 0.545 132.080795 3.552 133.075897 0.22 134.060013 0.361 140.049454 0.614 141.057312 0.711 142.052582 0.425 142.065186 7.627 143.06041 2.247 143.073013 1.13 144.068222 9.358 145.076096 4.093 146.060165 0.186 148.075821 0.27 149.700668 0.218 149.704468 0.675 149.710709 0.161 149.712585 0.54 149.71582 0.9 149.718338 0.738 149.721024 0.285 149.72522 0.386 149.729218 0.506 149.751648 0.186 156.068207 0.4 157.076096 1.707 158.083939 4.61 159.067917 0.219 159.083954 0.676 159.091736 100.0 159.098984 0.642 159.103928 0.173 160.075806 3.015 160.099472 0.188 161.070984 0.271 168.068298 0.267 171.055664 0.202 172.063278 0.322 173.071259 1.117 173.107498 0.409 173.518204 0.453 173.522278 0.431 173.524216 0.599 173.527283 0.52 174.079224 0.46 175.086746 0.644 176.040741 1.513 176.07077 2.761 183.091934 0.453 185.07106 0.317 186.078964 0.276 187.08667 0.19 189.04837 3.704 201.102448 4.431 202.110413 0.25 203.081711 5.234 204.078262 0.322 204.089523 63.414001 204.098633 0.271 204.100754 0.396 205.073608 4.352 207.059097 1.91 231.076782 13.494 235.053909 11.091 246.041214 0.381 246.100143 66.838997 246.111816 0.304 246.115021 0.467 246.159973 0.486 249.087509 0.182 312.093384 0.189 347.061951 15.038 389.073242 4.575 END IONS BEGIN IONS TITLE=CCMSLIB00010146405 PEPMASS=389.072 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=MCE-DRUG NAME=AZD1981 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146405 SCANS=16681 145.076187 3.015 156.068207 0.605 158.08403 0.627 159.091827 68.885002 160.075882 4.559 173.071259 1.689 173.518204 0.685 173.527328 0.786 174.079224 0.696 176.040741 2.288 189.048386 5.6 201.102448 5.17 203.081757 2.679 204.089554 95.875999 205.07373 2.248 207.059174 2.888 231.076797 5.43 235.054031 12.198 246.041214 0.577 246.10022 100.0 246.159973 0.735 347.062103 22.735001 389.073242 6.917 END IONS BEGIN IONS TITLE=CCMSLIB00010146406 PEPMASS=389.072 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=MCE-DRUG NAME=AZD1981 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146406 SCANS=16682 145.076187 3.145 156.068207 0.631 158.08403 0.654 159.091827 71.848 160.075882 4.755 173.071259 1.761 174.079224 0.726 176.040741 2.386 189.048386 5.841 201.102448 5.393 203.081757 2.794 204.089554 100.0 205.07373 2.345 207.059174 3.013 231.076797 5.664 235.054062 12.723 246.100281 3.598 END IONS BEGIN IONS TITLE=CCMSLIB00010146407 PEPMASS=389.072 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=MCE-DRUG NAME=AZD1981 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146407 SCANS=16683 173.527328 0.933 204.090088 1.501 235.054245 1.447 246.100418 100.0 347.062531 27.004 389.073486 8.215 END IONS BEGIN IONS TITLE=CCMSLIB00010146408 PEPMASS=389.072 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=MCE-DRUG NAME=AZD1981 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146408 SCANS=16684 173.518204 0.685 204.089493 3.65 235.053864 3.477 246.041214 0.577 246.100052 100.0 246.159973 0.735 347.061554 17.899 389.072266 1.709 END IONS BEGIN IONS TITLE=CCMSLIB00010146409 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146409 SCANS=16685 42.033905 1.277 44.049522 37.18 44.051682 0.378 45.131187 0.373 45.133575 0.484 56.049526 0.654 58.064983 19.487 58.068367 0.459 70.065102 0.599 72.080673 19.363001 72.085617 0.388 73.08847 0.573 74.096252 0.496 86.096199 1.676 100.112007 100.0 100.115051 1.096 100.118774 0.571 132.068146 0.302 133.071609 0.166 149.716095 0.937 149.718109 0.676 152.062012 0.509 163.054352 0.16 169.064941 0.168 173.518402 0.403 173.522949 0.613 173.524994 0.506 173.526154 0.53 173.530487 0.406 176.062149 0.437 177.070068 0.212 178.077881 2.406 179.085709 0.264 187.054352 0.341 188.061935 0.17 189.070038 0.369 191.085663 0.156 199.031265 0.4 239.085709 0.248 241.101913 0.771 250.077866 0.291 252.093552 1.069 253.101562 1.17 254.109222 1.112 255.116989 0.166 261.079407 0.355 263.085724 0.319 277.101807 0.174 297.127808 1.12 326.094391 0.568 368.114685 0.496 406.090485 1.531 406.193726 21.839001 END IONS BEGIN IONS TITLE=CCMSLIB00010146410 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146410 SCANS=16686 44.049423 31.695999 44.051682 1.034 45.131187 1.021 45.133575 1.324 58.064983 53.327999 58.068367 1.256 70.065041 0.951 72.080574 45.237999 72.085617 1.062 73.08847 1.569 74.096252 1.359 86.096199 4.588 100.111839 100.0 100.118774 1.562 173.518402 1.103 173.522736 1.678 173.527054 1.449 173.530487 1.112 178.078049 3.401 199.031265 1.096 241.101913 2.111 252.093536 1.124 253.101974 1.719 254.109299 1.374 261.079742 0.972 297.127625 1.95 326.094391 1.554 368.114594 1.357 406.090485 4.19 406.193726 59.764 END IONS BEGIN IONS TITLE=CCMSLIB00010146411 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146411 SCANS=16687 58.064964 9.801 72.080452 7.839 100.111809 100.0 173.521713 6.692 406.194427 10.794 END IONS BEGIN IONS TITLE=CCMSLIB00010146412 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146412 SCANS=16688 44.049431 52.002998 44.051682 1.697 58.064987 87.495003 58.068367 2.061 70.065041 1.56 72.080582 74.222 86.096237 5.158 100.1119 100.0 100.118965 1.615 173.519196 1.442 173.5271 2.32 178.07814 5.58 199.031265 1.798 241.102173 3.463 252.093536 1.844 253.101974 2.821 254.109161 2.255 261.079742 1.595 326.093262 2.55 END IONS BEGIN IONS TITLE=CCMSLIB00010146413 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146413 SCANS=16689 45.131187 1.709 45.133575 2.216 58.064976 1.568 86.095932 2.121 100.111626 55.991001 173.517761 1.845 173.527023 2.425 297.126221 1.939 406.090668 7.011 406.193695 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146414 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146414 SCANS=16690 44.049412 12.048 58.06498 33.201 72.080574 32.001999 72.085617 1.062 73.08847 1.569 74.096252 1.359 86.096245 4.588 100.111877 100.0 100.118652 1.562 173.523605 1.678 173.530487 1.112 178.077774 1.218 241.101456 1.198 254.109436 1.345 297.128448 1.95 326.095947 1.134 368.114594 1.357 406.089722 0.956 END IONS BEGIN IONS TITLE=CCMSLIB00010146415 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146415 SCANS=16691 44.049435 52.002998 44.051682 1.697 58.064995 87.495003 58.068367 2.061 58.070095 1.487 70.065041 1.56 72.080589 74.222 86.096252 5.158 100.111908 100.0 100.118965 1.615 173.519196 1.442 178.078049 5.58 199.031265 1.798 241.102173 3.463 252.093536 1.844 253.101974 2.821 254.109222 2.255 261.079742 1.595 326.093262 2.55 END IONS BEGIN IONS TITLE=CCMSLIB00010146416 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146416 SCANS=16692 45.131187 1.709 45.133575 2.216 58.064976 1.568 86.095932 2.121 100.11161 55.991001 173.517761 1.845 297.126221 1.939 406.090668 7.011 406.193604 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146417 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=MCE-DRUG NAME=Enclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ INCHIAUX=GKIRPKYJQBWNGO-OCEACIFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146417 SCANS=16693 44.049435 12.048 58.065014 33.201 72.080612 32.001999 72.085617 1.062 73.08847 1.569 74.096252 1.359 86.096321 4.588 100.111923 100.0 100.118652 1.562 173.523605 1.678 178.077774 1.218 241.101456 1.198 254.109436 1.345 297.128448 1.95 326.095947 1.134 368.114594 1.357 406.089722 0.956 END IONS BEGIN IONS TITLE=CCMSLIB00010146418 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146418 SCANS=16694 42.033905 0.325 43.029198 0.081 44.049538 0.196 50.015171 0.436 51.022976 16.885 52.018219 0.622 53.038628 2.023 54.033878 0.404 56.04958 0.092 66.021255 0.062 66.04641 0.094 67.029083 0.753 67.041634 0.176 68.036911 0.067 68.049461 0.063 69.0084 0.081 69.044724 0.296 70.028786 0.081 70.065041 0.176 71.060417 0.085 77.038582 0.516 78.033813 18.951 78.035858 0.362 79.041664 0.217 79.054184 1.487 80.049477 0.69 81.044724 0.413 82.052597 0.203 83.047791 0.487 83.060387 0.305 84.055664 0.146 85.03949 0.171 86.060013 0.493 88.075645 0.555 91.054268 0.133 93.044739 0.246 95.049133 2.288 95.06044 0.133 96.044373 30.839001 96.047501 0.332 96.055656 0.215 96.068176 0.084 97.039642 0.157 97.063522 0.155 97.075996 0.073 105.044708 0.253 105.057365 0.093 105.069679 0.172 106.047966 0.454 106.052605 0.218 106.056068 0.089 106.058495 0.166 106.064949 100.0 106.06871 0.768 106.070801 0.331 106.072807 1.572 106.077599 1.653 106.081398 0.835 106.086555 0.406 106.091354 0.195 107.068359 0.134 108.055634 0.579 109.039665 0.083 109.064865 0.115 110.034889 0.425 110.071251 0.499 111.042679 0.478 112.050552 0.232 112.075684 0.231 113.070869 0.283 118.06514 0.306 120.080833 0.116 122.071274 0.186 123.055183 0.081 123.079231 0.221 124.05056 0.183 124.086845 0.086 125.058311 0.335 126.053612 0.221 132.080872 0.08 136.050659 0.284 137.045914 0.098 137.070953 0.289 138.053772 0.1 138.066238 1.4 139.061478 1.395 139.074051 1.273 140.069305 0.294 141.065857 0.072 149.058502 0.498 149.70665 0.124 149.712097 0.103 149.715912 0.427 149.718048 0.152 149.720871 0.153 149.724762 0.102 149.72876 0.092 150.066238 0.165 151.061478 3.737 152.06929 1.042 152.081802 0.142 153.04071 0.985 153.077133 0.97 153.08989 0.278 154.08519 0.142 154.09758 0.475 159.091156 0.145 160.076065 0.072 165.077271 1.96 166.085098 0.872 167.092926 0.155 168.064377 0.078 168.100311 0.14 170.092468 0.402 173.521637 0.169 173.524231 0.231 173.526321 0.143 173.532211 0.131 177.077209 0.065 179.093079 0.154 180.076874 0.168 181.07222 1.119 185.071136 0.097 195.087784 0.76 196.095673 6.288 197.103439 3.034 202.097321 0.15 227.092804 0.273 271.155487 0.213 314.075836 0.197 314.161438 29.825001 419.219727 0.989 END IONS BEGIN IONS TITLE=CCMSLIB00010146419 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146419 SCANS=16695 44.049473 0.196 51.022881 0.394 69.044601 0.152 70.064941 0.176 78.033653 1.149 79.054054 0.383 80.049393 0.159 83.060341 0.136 85.039314 0.171 86.059952 0.324 88.075554 0.555 95.048729 0.149 96.044228 3.577 105.069527 0.172 106.047966 0.454 106.064796 100.0 106.0728 1.572 106.077621 1.653 106.081398 0.835 106.086555 0.406 106.091354 0.195 107.068359 0.134 110.034805 0.423 110.071167 0.499 111.042397 0.2 112.075577 0.231 113.070694 0.283 118.065117 0.306 123.079292 0.221 124.050598 0.183 125.058029 0.226 126.053581 0.221 136.050797 0.223 137.070877 0.289 138.066254 0.551 139.061417 0.76 139.074051 1.069 140.069305 0.294 149.058624 0.401 150.066223 0.165 151.061478 2.444 152.069275 1.042 153.040695 0.693 153.077179 0.897 153.090179 0.184 154.08548 0.132 154.09761 0.475 159.091156 0.145 165.077332 1.514 166.085144 0.872 167.093048 0.153 168.099915 0.135 170.0923 0.372 173.520966 0.157 173.523117 0.228 173.532211 0.131 179.093216 0.154 180.076889 0.168 181.072296 1.119 195.087723 0.76 196.095764 3.427 197.103333 1.974 202.097046 0.137 227.092194 0.144 271.155182 0.168 314.075836 0.197 314.161438 29.825001 419.219727 0.989 END IONS BEGIN IONS TITLE=CCMSLIB00010146420 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146420 SCANS=16696 44.049473 0.196 51.022881 0.394 69.044601 0.152 70.064941 0.176 78.033684 1.149 79.054054 0.383 80.049393 0.159 83.060341 0.136 85.039314 0.171 86.059952 0.324 88.075554 0.555 95.048729 0.149 96.044243 3.577 105.069527 0.172 106.047966 0.454 106.064949 100.0 106.072151 1.572 106.077797 1.132 106.08152 0.786 106.086754 0.406 106.091354 0.195 107.068359 0.134 110.034805 0.423 110.071167 0.499 111.042397 0.2 112.075577 0.231 113.070694 0.283 118.065117 0.306 123.079292 0.221 124.050598 0.183 125.058029 0.226 126.053581 0.221 136.050797 0.223 137.070877 0.289 138.066254 0.551 139.061417 0.76 139.074051 1.069 140.069305 0.294 149.058624 0.401 150.066223 0.165 151.061478 2.444 152.069275 1.042 153.040695 0.693 153.077179 0.897 153.090179 0.184 154.08548 0.132 154.09761 0.475 159.091156 0.145 165.077332 1.514 166.085144 0.872 167.093048 0.153 168.099915 0.135 170.092194 0.173 173.520966 0.157 179.093216 0.154 180.076889 0.168 181.072296 1.119 195.08783 0.76 196.095886 3.427 197.103561 1.646 227.092422 0.144 314.16156 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010146421 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146421 SCANS=16697 78.033485 0.248 96.044052 0.363 106.064697 100.0 106.073158 1.668 106.077545 1.894 106.081306 0.957 106.086449 0.463 170.092361 0.426 173.532211 0.15 195.087097 0.161 196.095459 1.604 197.10318 2.261 202.097046 0.157 227.091965 0.162 271.155182 0.192 314.16153 23.527 END IONS BEGIN IONS TITLE=CCMSLIB00010146422 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146422 SCANS=16698 106.064674 100.0 106.073219 1.729 106.077568 1.969 106.081367 0.912 106.086426 0.417 173.523117 0.334 197.103165 0.388 314.075836 0.288 314.161407 43.762001 419.219727 1.452 END IONS BEGIN IONS TITLE=CCMSLIB00010146423 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146423 SCANS=16699 44.049473 0.196 51.022881 0.394 69.044601 0.152 70.064941 0.176 78.033684 1.149 79.054054 0.383 80.049393 0.159 83.060341 0.136 85.039314 0.171 86.059952 0.324 88.075554 0.555 95.048729 0.149 96.044258 3.577 105.069527 0.172 106.047966 0.454 106.064964 100.0 106.072128 1.572 106.077827 1.132 106.08152 0.786 106.086754 0.406 106.091354 0.195 107.068359 0.134 110.034805 0.423 110.071167 0.499 111.042397 0.2 112.075577 0.231 113.070694 0.283 118.065117 0.306 123.079292 0.221 124.050598 0.183 125.058029 0.226 126.053581 0.221 136.050797 0.223 137.070877 0.289 138.066254 0.551 139.061462 0.76 139.074081 1.069 140.069305 0.294 149.058624 0.401 150.066223 0.165 151.061508 2.444 152.069275 1.042 153.040695 0.693 153.077179 0.897 153.090179 0.184 154.08548 0.132 154.09761 0.475 159.091156 0.145 165.077332 1.514 166.085144 0.872 167.093048 0.153 168.099915 0.135 170.092194 0.173 173.520966 0.157 179.093216 0.154 180.076889 0.168 181.072327 1.119 195.08783 0.76 196.095917 3.427 197.103607 1.646 227.092422 0.144 314.16156 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010146424 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146424 SCANS=16700 78.033485 0.248 96.044052 0.363 106.064674 100.0 106.073296 1.668 106.077545 1.894 106.081306 0.957 106.086449 0.463 170.092361 0.426 173.532745 0.15 195.087097 0.161 196.095367 1.604 197.103134 2.261 202.097046 0.157 227.091965 0.162 271.155182 0.192 314.161469 23.527 END IONS BEGIN IONS TITLE=CCMSLIB00010146425 PEPMASS=419.219 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=MCE-DRUG NAME=Apilimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+ INCHIAUX=HSKAZIJJKRAJAV-KOEQRZSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146425 SCANS=16701 106.064682 100.0 106.073219 1.729 106.077568 1.969 106.081367 0.912 106.086426 0.417 173.522995 0.319 197.103165 0.388 314.075836 0.288 314.161407 43.762001 419.219727 1.452 END IONS BEGIN IONS TITLE=CCMSLIB00010146426 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146426 SCANS=16702 43.029163 0.075 45.013714 0.061 45.044838 0.57 50.015144 0.101 51.022961 1.011 52.018208 0.093 53.038612 0.08 55.02916 0.318 58.767059 0.058 58.769569 0.054 63.022831 0.227 63.024742 0.151 63.026764 0.189 64.018219 0.035 65.038658 0.034 67.029114 0.119 69.06987 0.387 70.040047 0.131 74.015068 0.185 75.010323 0.053 75.022896 1.388 76.018135 0.44 77.002159 0.298 77.013428 0.035 77.038551 0.097 78.033806 0.136 79.02916 0.033 79.041618 0.033 80.037323 0.132 80.043282 0.107 80.04953 0.035 81.044861 0.032 82.040077 0.072 84.959686 0.18 88.018181 0.105 89.038544 0.53 90.033875 0.276 91.041695 0.098 92.049484 0.081 95.049133 0.224 96.044365 0.195 98.015053 0.229 99.01033 0.274 99.022896 1.217 100.018135 2.498 101.025986 0.04 101.038612 0.046 102.033806 0.475 103.02906 0.111 104.049477 0.07 105.044739 0.206 112.018166 0.05 114.033714 0.033 115.041695 0.053 116.036949 0.054 116.049469 0.341 117.0448 1.412 118.028702 0.234 118.052605 2.803 119.049156 0.063 119.060387 0.15 120.044388 0.333 121.039597 0.175 124.018196 0.093 125.025978 0.151 125.038605 0.036 126.033806 2.223 127.029045 0.335 127.041626 0.174 128.036911 0.06 128.0495 0.219 129.044739 0.732 130.039993 0.361 130.052673 0.072 131.060471 0.08 132.055695 0.084 132.068115 0.058 133.063568 0.074 135.04393 0.051 135.055374 2.188 136.061935 0.106 140.037079 0.041 142.040115 0.151 142.05275 0.076 143.047958 0.532 143.060455 0.427 144.044403 1.305 144.05574 2.421 145.039673 0.155 145.050949 0.658 146.059967 0.04 149.701218 0.034 149.708176 0.062 149.711899 0.066 149.715027 0.169 149.718124 0.28 149.723389 0.068 151.029099 0.115 152.036911 0.569 153.037338 0.032 153.044739 6.456 153.048386 0.035 153.051971 0.051 154.039963 2.321 154.052536 0.16 155.035248 0.075 155.047867 0.054 155.06041 0.961 156.055649 1.557 157.063538 0.36 159.06665 0.569 160.050583 0.167 163.029251 0.044 167.048019 0.11 168.055893 0.497 169.039871 0.056 169.063599 0.041 170.047592 0.12 170.071487 1.558 171.055435 1.252 171.066635 0.092 172.050659 0.091 173.519272 0.076 173.521439 0.043 173.523651 0.096 173.526016 0.075 178.040176 0.172 179.035278 0.055 179.047974 0.554 180.018295 0.12 180.038406 0.046 180.043732 0.083 180.046356 0.204 180.048492 0.189 180.055771 28.851 180.065018 0.129 180.06778 0.054 180.070541 0.062 180.98381 0.07 181.051025 1.973 181.06366 1.278 182.05896 0.13 182.071655 0.28 183.047424 0.053 183.066788 2.752 184.050797 0.083 193.051102 0.07 195.066742 0.203 196.050766 0.073 196.07457 0.217 197.058548 0.129 197.061691 0.062 197.082397 1.279 198.06636 0.09 198.077591 0.172 199.061783 0.037 201.077423 0.33 205.05101 0.312 206.05896 2.953 207.066788 2.925 207.089951 0.055 208.039337 0.067 208.062119 1.824 209.070053 0.148 210.077774 3.324 216.088379 0.071 219.087936 0.127 223.085678 0.184 224.093369 0.184 225.088638 6.844 225.101349 0.036 226.072693 0.56 228.088379 0.658 234.065262 0.035 235.017334 0.16 235.028992 0.116 235.055038 0.041 235.058884 0.144 235.061661 0.103 235.072906 23.535999 235.083923 0.102 235.086807 0.145 235.090714 0.058 235.117706 0.121 235.128357 0.175 250.083832 0.047 252.00174 0.109 252.036835 0.607 252.051117 0.392 252.066452 0.045 252.074799 0.105 252.079376 0.209 252.083786 0.387 252.086975 0.387 252.099365 100.0 252.11174 0.291 252.114777 0.542 252.11937 0.097 252.123917 0.053 252.128052 0.058 252.141159 0.034 252.148041 0.599 252.161285 0.674 252.179642 0.297 252.197083 0.16 253.083481 0.968 253.102982 0.038 320.073395 0.4 320.0914 0.326 320.161957 63.376999 320.230499 0.299 320.251221 0.434 320.276489 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010146427 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146427 SCANS=16703 43.029167 0.075 45.04483 0.57 55.02916 0.087 58.766361 0.058 58.769569 0.054 63.022598 0.227 63.026764 0.189 67.029228 0.051 69.06987 0.387 70.040024 0.077 80.037323 0.132 80.043282 0.107 82.040146 0.068 84.959686 0.18 117.04496 0.421 118.052666 0.55 119.060204 0.057 131.060593 0.062 132.068039 0.058 135.04393 0.051 135.055405 0.953 136.062012 0.106 143.048126 0.154 144.055893 0.596 145.051041 0.125 149.714554 0.067 149.718658 0.28 153.044846 0.453 155.060516 0.636 156.055801 0.532 157.063507 0.265 159.06665 0.569 160.050308 0.101 168.05629 0.125 170.071518 0.954 171.055679 0.087 173.517334 0.07 173.519272 0.076 173.522781 0.091 180.018295 0.12 180.055923 19.302 180.98381 0.07 181.050797 0.409 181.064255 0.376 182.071747 0.28 183.047424 0.053 183.066864 2.27 184.050888 0.083 195.06662 0.127 196.074341 0.098 197.061691 0.062 197.082443 1.279 198.077499 0.172 201.077545 0.33 206.059143 1.023 207.066864 2.925 207.089951 0.055 208.039337 0.067 208.06218 1.824 209.070526 0.092 210.077911 3.324 216.088745 0.069 219.087936 0.127 223.08577 0.184 224.093475 0.138 225.088806 6.844 226.072769 0.56 228.088409 0.658 235.017334 0.16 235.028992 0.116 235.073135 23.535999 235.117706 0.121 235.128357 0.175 252.00174 0.109 252.036835 0.607 252.051117 0.392 252.09938 100.0 252.148041 0.599 252.161285 0.674 252.179642 0.297 252.197083 0.16 253.083511 0.968 320.073395 0.4 320.0914 0.326 320.161957 63.376999 320.230499 0.299 320.251221 0.434 320.276489 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010146428 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146428 SCANS=16704 43.029167 0.139 45.044849 1.059 55.02916 0.162 58.766361 0.107 58.769569 0.101 63.022713 0.231 63.026695 0.186 67.029228 0.094 69.069878 0.719 70.040024 0.143 82.040146 0.127 84.959641 0.334 117.04496 0.783 118.052666 1.022 119.060204 0.106 131.060593 0.114 132.068039 0.108 135.04393 0.095 135.055405 1.771 136.062012 0.198 143.048126 0.286 144.055893 1.107 145.051041 0.233 153.044846 0.842 155.060516 1.182 156.055801 0.989 157.063507 0.493 159.066757 1.057 160.050308 0.188 168.05629 0.232 170.071503 1.774 171.055679 0.162 173.518539 0.09 180.018295 0.224 180.055923 35.880001 181.050797 0.76 181.064255 0.698 182.071747 0.52 183.047424 0.099 183.06691 4.22 184.050888 0.155 195.06662 0.236 196.074341 0.181 197.061691 0.116 197.082474 2.378 198.077499 0.32 201.077408 0.613 206.059143 1.902 207.06691 5.437 207.089951 0.103 208.039337 0.124 208.062195 3.39 209.070526 0.17 210.077942 6.178 216.088745 0.128 223.08577 0.342 224.093475 0.257 225.088821 12.721 226.07283 1.04 228.088531 1.222 235.017334 0.298 235.028992 0.215 235.073166 43.749001 235.117706 0.225 235.128357 0.326 252.036819 0.67 252.099548 100.0 252.161224 0.575 252.180054 0.294 253.083603 1.8 320.161957 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010146429 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146429 SCANS=16705 80.037323 0.208 80.043282 0.168 149.714554 0.106 149.718658 0.442 173.51973 0.12 173.522781 0.144 180.98381 0.11 219.087936 0.201 252.099396 14.28 320.073395 0.631 320.0914 0.514 320.161926 100.0 320.230499 0.472 320.251221 0.684 320.276489 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010146430 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146430 SCANS=16706 45.04475 0.12 63.022537 0.227 63.026798 0.189 69.069824 0.095 84.95977 0.087 135.05545 0.119 159.065994 0.088 170.071701 0.097 173.517334 0.07 180.055862 1.928 183.066269 0.194 197.082321 0.384 201.078064 0.093 207.066544 0.49 208.062057 0.238 210.07782 0.839 225.088715 1.532 226.072433 0.115 228.087906 0.155 235.072998 6.037 252.00174 0.109 252.03685 0.607 252.051117 0.392 252.099289 100.0 252.148041 0.599 252.161316 0.674 252.179428 0.297 252.197083 0.16 253.083252 0.348 320.162048 4.27 END IONS BEGIN IONS TITLE=CCMSLIB00010146431 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146431 SCANS=16707 43.029167 0.139 45.044849 1.059 55.02916 0.162 58.766361 0.107 58.769569 0.101 63.022713 0.231 63.026695 0.186 67.029228 0.094 69.069878 0.719 70.040024 0.143 82.040146 0.127 84.959641 0.334 117.04496 0.783 118.052666 1.022 119.060204 0.106 131.060593 0.114 132.068039 0.108 135.04393 0.095 135.055405 1.771 136.062012 0.198 143.048126 0.286 144.055893 1.107 145.051041 0.233 153.044846 0.842 155.060516 1.182 156.055801 0.989 157.063507 0.493 159.066757 1.057 160.050308 0.188 168.05629 0.232 170.071503 1.774 171.055679 0.162 173.518539 0.09 180.018295 0.224 180.055923 35.880001 181.050797 0.76 181.064255 0.698 182.071747 0.52 183.047424 0.099 183.06691 4.22 184.050888 0.155 195.06662 0.236 196.074341 0.181 197.061691 0.116 197.082474 2.378 198.077499 0.32 201.077408 0.613 206.059143 1.902 207.06691 5.437 207.089951 0.103 208.039337 0.124 208.062195 3.39 209.070526 0.17 210.077942 6.178 216.088745 0.128 223.08577 0.342 224.093475 0.257 225.088821 12.721 226.07283 1.04 228.088531 1.222 235.017334 0.298 235.028992 0.215 235.073166 43.749001 235.117706 0.225 235.128357 0.326 252.036819 0.67 252.099548 100.0 252.161224 0.575 252.180054 0.294 253.083603 1.8 320.161957 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010146432 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146432 SCANS=16708 80.037323 0.208 80.043282 0.168 149.714554 0.106 173.51973 0.12 180.98381 0.11 219.087936 0.201 252.09938 14.28 320.073395 0.631 320.0914 0.514 320.161926 100.0 320.230499 0.472 320.251221 0.684 320.276489 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010146433 PEPMASS=320.162 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=MCE-DRUG NAME=PP121 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) INCHIAUX=NVRXTLZYXZNATH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146433 SCANS=16709 45.04475 0.12 63.022537 0.227 63.026798 0.189 69.069824 0.095 84.95977 0.087 135.05545 0.119 159.065994 0.088 170.071701 0.097 180.055862 1.928 183.066269 0.194 197.082321 0.384 201.078064 0.093 207.066544 0.49 208.062057 0.238 210.07782 0.839 225.088715 1.532 226.072433 0.115 228.087906 0.155 235.072998 6.037 252.00174 0.109 252.03685 0.607 252.051117 0.392 252.099289 100.0 252.148041 0.599 252.161316 0.674 252.179428 0.297 252.197083 0.16 253.083252 0.348 320.162048 4.27 END IONS BEGIN IONS TITLE=CCMSLIB00010146434 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146434 SCANS=16710 41.038445 1.291 41.474869 1.855 41.477158 1.649 51.022957 2.906 53.038635 0.487 55.01757 3.958 55.05418 3.55 56.049313 0.743 57.069633 35.119999 57.073624 1.506 61.010529 0.721 63.023003 0.561 65.038574 1.721 67.054108 4.998 69.033134 21.233999 69.037491 0.815 69.069489 0.856 70.065079 0.439 72.043999 19.745001 77.038551 1.043 79.05407 2.144 81.06955 6.906 83.085106 0.864 86.059578 2.883 89.038582 0.892 91.054115 2.823 93.069656 6.554 95.049141 3.253 95.085281 15.358 96.04409 2.231 98.059593 3.195 102.046402 0.434 105.069588 4.039 107.085213 6.346 108.044098 1.115 108.080414 0.739 109.064354 0.744 109.100853 2.458 110.059624 3.586 115.054245 2.845 117.069473 0.777 119.085266 3.597 121.100739 4.346 122.05954 2.392 124.075241 1.614 126.09108 0.948 131.085236 2.086 133.10083 4.729 134.059586 1.127 135.116409 3.277 136.075348 1.506 138.090988 1.058 143.085129 1.791 145.100891 4.158 147.080139 0.807 147.116516 4.862 148.075348 1.332 149.132034 1.367 149.712936 0.69 149.716644 1.687 149.719101 0.578 150.090897 1.341 155.085266 0.767 157.100662 1.236 159.116455 2.557 161.095779 1.218 161.132141 2.254 162.091156 0.693 164.106766 0.859 171.116592 1.369 173.096054 0.678 173.132248 4.82 173.522079 0.999 173.524521 0.86 173.525772 0.899 174.091644 0.447 174.102829 1.097 175.111664 0.835 175.148102 6.195 176.062317 0.345 176.106995 1.309 178.077927 0.758 181.100723 0.81 183.116898 0.798 185.132278 3.264 187.148056 5.758 189.163666 5.055 195.116028 1.01 197.131973 1.667 199.111664 0.683 203.142853 0.937 213.163513 1.475 215.143097 2.587 216.139099 0.665 220.169479 1.405 227.179153 1.354 232.16954 1.78 237.163696 1.737 246.185349 2.434 249.196045 2.036 254.190292 0.772 255.174332 1.559 272.200928 1.024 282.185486 1.768 300.196472 0.953 305.259033 22.468 317.222809 12.078 373.285492 100.0 373.395782 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010146435 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146435 SCANS=16711 41.038445 1.291 41.474869 1.855 41.477158 1.649 55.01757 3.958 55.053936 1.227 56.049179 0.743 57.069592 35.119999 57.073624 1.506 61.010529 0.721 67.053879 2.321 69.033134 21.233999 69.037491 0.815 69.069489 0.856 72.043991 19.745001 79.053795 2.136 81.069458 6.906 83.085106 0.864 86.059578 2.883 91.053802 2.823 93.069481 6.554 95.085121 15.358 96.043999 2.231 98.059593 3.195 105.06942 4.039 107.085068 6.346 108.043991 1.115 108.080414 0.739 109.064156 0.744 109.100807 2.458 110.059624 3.586 117.069473 0.777 119.085136 3.597 121.100739 4.346 122.05954 2.392 124.075241 1.614 126.09108 0.948 131.085098 2.086 133.100754 4.729 134.059586 1.127 135.116409 3.277 136.075348 1.506 138.090988 1.058 143.085129 1.791 145.1008 4.158 147.080139 0.807 147.116425 4.862 148.075348 1.332 149.132034 1.367 150.090897 1.341 155.085098 0.767 157.100662 1.236 159.116394 2.557 161.095779 1.218 161.132141 2.254 162.091156 0.693 164.106766 0.859 171.116592 1.369 173.096054 0.678 173.132248 4.82 173.522278 0.999 173.526688 0.899 175.111389 0.701 175.147919 6.195 176.106812 1.309 181.100723 0.81 183.116898 0.798 185.132278 3.264 187.147934 5.758 189.163589 5.055 195.116028 1.01 197.131973 1.667 199.111664 0.683 203.142853 0.937 213.163513 1.475 215.143066 2.587 216.139099 0.665 220.169479 1.405 227.179153 1.354 232.169617 1.78 237.163696 1.737 246.185349 2.434 249.196045 2.036 254.190292 0.772 255.174332 1.559 272.200928 1.024 282.185486 1.768 300.196472 0.953 305.259186 22.468 317.222809 12.078 373.285492 100.0 373.395782 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010146436 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146436 SCANS=16712 41.038445 3.676 55.01757 11.271 55.053936 3.493 56.049179 2.117 57.069592 100.0 57.073624 4.289 61.010529 2.052 67.053879 6.608 69.033134 60.462002 69.037491 2.32 69.069489 2.437 72.043991 56.223999 79.053795 6.081 81.069458 19.665001 83.085106 2.461 86.059578 8.208 91.053802 8.038 93.069481 18.660999 95.085121 43.730999 96.043999 6.353 98.059593 9.098 105.06942 11.5 107.085068 18.069 108.043991 3.174 108.080414 2.103 109.064156 2.119 109.100807 7.0 110.059624 10.211 117.069473 2.211 119.085136 10.241 121.100739 12.376 122.05954 6.812 124.075241 4.597 126.09108 2.698 131.085098 5.939 133.100754 13.466 134.059586 3.209 135.116409 9.33 136.075348 4.287 138.090988 3.012 143.085129 5.1 145.1008 11.841 147.080139 2.297 147.116425 13.845 148.075348 3.792 149.132034 3.892 150.090897 3.818 155.085098 2.184 157.100662 3.52 159.116394 7.28 161.095779 3.468 161.132141 6.418 162.091156 1.974 164.106766 2.447 171.116592 3.897 173.096054 1.93 173.132248 13.725 173.521576 2.845 175.111389 1.995 175.147919 17.639999 176.106812 3.728 181.100723 2.306 183.116898 2.271 185.132278 9.295 187.147934 16.396 189.163589 14.392 195.116028 2.876 197.131973 4.747 199.111664 1.944 203.142853 2.668 213.163513 4.199 215.143066 7.365 216.139099 1.893 220.169479 4.0 227.179153 3.857 232.169617 5.069 237.163696 4.947 246.185349 6.93 249.196045 5.798 254.190292 2.199 255.174332 4.439 272.200928 2.917 282.185486 5.033 300.196472 2.714 305.259186 63.976002 317.222687 12.688 373.285767 14.336 END IONS BEGIN IONS TITLE=CCMSLIB00010146437 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146437 SCANS=16713 41.474869 1.855 41.477158 1.649 173.523315 0.671 173.526688 0.899 317.222839 12.078 373.285461 100.0 373.395782 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010146438 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146438 SCANS=16714 41.03846 3.69 55.01759 11.212 55.053917 3.244 56.049175 2.037 57.069595 100.0 57.072998 4.322 57.074516 2.768 61.01041 2.068 67.053879 6.428 69.033142 60.922001 69.069511 2.455 72.044006 56.651001 79.053864 5.79 81.069473 19.815001 83.085121 2.48 86.059608 8.27 91.053825 7.538 93.069496 18.555 95.085144 42.040001 96.043983 6.401 98.059654 9.168 105.069435 10.879 107.085106 17.881001 108.043991 2.454 109.064156 2.136 109.100853 7.053 110.059601 10.288 117.069473 2.228 119.085159 10.319 121.100731 12.47 122.059517 6.716 124.075218 4.632 126.091225 2.04 131.085159 5.984 133.100723 12.579 134.05954 2.801 135.116394 9.401 136.075363 4.32 138.091049 3.035 143.08519 5.139 145.1008 9.978 147.080139 2.314 147.11647 13.911 148.075302 3.821 149.132278 3.684 150.090958 3.848 157.100464 3.37 159.11647 7.336 161.095642 3.494 161.132217 6.466 162.091156 1.989 171.11676 2.293 173.132278 13.829 173.521912 2.866 175.147858 17.774 176.106979 3.07 181.100723 2.323 183.116959 2.196 185.132339 8.014 187.147919 16.521 189.16362 14.502 195.116272 2.898 197.13208 4.784 203.142868 2.688 213.163254 3.199 215.143188 7.421 220.169586 3.565 227.179001 3.886 232.16951 3.948 237.16394 4.984 246.185516 6.982 249.195999 5.842 255.174744 4.359 272.200714 2.939 282.185547 5.072 300.196259 2.015 305.259186 64.461998 317.222809 12.785 373.285614 14.445 END IONS BEGIN IONS TITLE=CCMSLIB00010146439 PEPMASS=373.285 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=MCE-DRUG NAME=finasteride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 INCHIAUX=DBEPLOCGEIEOCV-WSBQPABSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146439 SCANS=16715 41.474869 1.855 41.477158 1.649 173.526688 0.899 317.222839 12.078 373.285431 100.0 373.395782 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010146440 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146440 SCANS=16716 41.038612 1.475 42.033875 1.48 53.002129 1.118 53.038589 0.527 55.054234 11.935 56.049461 10.788 56.054329 0.227 57.013531 0.275 57.033516 0.13 57.069847 52.869999 57.072868 1.318 57.076424 0.47 63.022926 0.352 64.030716 0.115 65.038582 0.148 67.041656 0.084 67.054161 1.051 68.994644 0.11 69.057281 0.175 80.049416 0.083 82.060242 0.126 82.065056 1.949 83.029114 0.575 84.036942 0.432 84.080704 60.133999 84.083191 0.335 84.086121 1.165 84.089684 0.922 84.092331 0.5 84.09581 0.301 85.064774 1.792 91.041588 0.088 98.040077 0.086 98.059982 0.111 99.055229 0.151 101.107307 47.129002 101.110252 0.118 101.113907 0.756 101.119301 0.348 101.1231 0.38 108.044403 0.081 110.039986 0.537 111.02404 0.1 111.047859 2.363 114.09137 0.081 126.03495 0.141 127.064697 0.255 127.086578 37.147999 127.091156 0.251 127.094757 0.381 127.103416 0.167 127.108818 0.314 128.050644 0.128 140.106964 0.099 141.025894 0.099 149.708496 0.073 149.71199 0.183 149.714554 0.444 149.718033 0.277 149.721588 0.092 168.138596 2.752 173.521393 0.276 173.523819 0.288 173.526566 0.167 173.529129 0.182 178.086273 0.297 185.165161 7.929 194.022308 0.084 196.017792 0.13 196.038223 4.427 211.097076 0.679 211.106766 0.476 211.144501 100.0 211.156128 0.133 211.182373 0.597 211.191818 0.71 211.204819 0.286 322.117859 11.133 406.175415 4.726 END IONS BEGIN IONS TITLE=CCMSLIB00010146441 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146441 SCANS=16717 41.038589 1.475 42.033798 0.944 53.002129 1.118 53.038437 0.136 55.054138 5.573 56.049385 10.788 56.054329 0.227 57.069828 52.869999 57.072933 1.318 57.076424 0.47 67.054077 1.051 82.060242 0.126 82.064987 1.949 84.080658 60.133999 84.086121 1.165 84.089684 0.922 84.092331 0.5 84.09581 0.301 85.064781 1.792 101.107315 47.129002 101.113907 0.756 101.119301 0.348 101.1231 0.38 110.039833 0.227 111.047821 0.523 127.064697 0.255 127.086601 37.147999 127.094757 0.381 127.103416 0.167 127.108818 0.314 168.138611 2.752 173.521393 0.276 173.524323 0.288 173.529129 0.182 178.086273 0.297 185.165161 7.929 196.017792 0.13 196.03833 4.066 211.097076 0.679 211.106766 0.476 211.144531 100.0 211.182373 0.597 211.191818 0.71 211.204819 0.286 322.11795 11.133 406.175415 4.726 END IONS BEGIN IONS TITLE=CCMSLIB00010146442 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146442 SCANS=16718 41.038548 2.453 42.033798 1.569 53.002106 1.859 53.038437 0.226 55.054123 9.268 56.049366 17.940001 56.054329 0.378 57.069763 87.920998 57.072968 2.192 57.076363 0.782 67.054077 1.747 82.060242 0.21 82.064949 3.241 84.080605 100.0 84.086205 1.938 84.089684 1.533 84.092247 0.832 84.09581 0.5 85.064659 0.35 101.107201 19.483 101.115494 0.299 110.039833 0.377 111.047821 0.87 127.086502 20.924 127.095154 0.298 168.138458 0.453 173.524323 0.479 173.529129 0.302 178.086273 0.494 196.017792 0.216 196.0383 3.944 211.144592 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010146443 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146443 SCANS=16719 41.038666 1.603 53.00227 0.405 55.054352 0.916 56.049557 2.423 57.069901 76.098 57.072823 0.832 57.076515 0.639 82.06514 1.13 84.080788 42.300999 84.0858 0.672 84.092552 0.383 85.064827 3.802 101.107338 100.0 101.113564 1.604 101.119301 0.738 101.1231 0.806 127.064697 0.542 127.086639 78.821999 127.103416 0.353 127.108818 0.666 168.138641 5.808 173.522202 0.576 185.165298 6.742 196.038376 8.627 211.097198 0.633 211.107056 0.5 211.144623 97.879997 211.182556 0.42 211.191666 0.667 322.118011 16.034 406.17688 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010146444 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146444 SCANS=16720 57.069897 11.752 84.08078 4.607 85.064728 0.963 101.107307 15.756 101.113777 0.21 127.086594 19.613001 127.094566 0.381 168.138596 2.752 173.520599 0.276 185.165115 7.929 196.038254 2.197 211.097015 0.679 211.106613 0.476 211.144501 100.0 211.182312 0.597 211.191879 0.71 211.204819 0.286 322.11792 11.133 406.175354 4.726 END IONS BEGIN IONS TITLE=CCMSLIB00010146445 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146445 SCANS=16721 41.038548 2.453 42.033798 1.569 53.002106 1.859 53.038437 0.226 55.054123 9.268 56.04937 17.940001 56.052486 0.367 56.054329 0.378 57.069763 87.920998 57.072968 2.192 57.074806 1.791 57.076363 0.782 57.078323 0.415 67.054077 1.747 82.060242 0.21 82.064949 3.241 84.080605 100.0 84.086205 1.938 84.089684 1.533 84.092247 0.832 84.09581 0.5 85.064659 0.35 101.107201 19.483 101.114098 0.198 101.115494 0.299 110.039833 0.377 111.047821 0.87 127.086502 20.924 127.095154 0.298 168.138458 0.453 173.529129 0.302 196.017792 0.216 196.0383 3.944 211.144592 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010146446 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146446 SCANS=16722 41.038666 1.603 53.00227 0.405 55.054352 0.916 56.049557 2.423 57.069904 76.098 57.072823 0.832 57.076515 0.639 82.06514 1.13 84.080788 42.300999 84.0858 0.672 84.092552 0.383 85.064827 3.802 101.107346 100.0 101.113564 1.604 101.119301 0.738 101.1231 0.806 127.064697 0.542 127.086639 78.821999 127.103416 0.353 127.108818 0.666 168.138641 5.808 173.521362 0.482 185.165298 6.742 196.038376 8.627 211.097198 0.633 211.107056 0.5 211.144623 97.879997 211.182556 0.42 211.191666 0.667 322.118011 16.034 406.17688 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010146447 PEPMASS=406.175 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=MCE-DRUG NAME=1809885-32-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 INCHIAUX=LHRXHTKENPCGSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146447 SCANS=16723 57.069897 11.752 84.08078 4.607 85.064728 0.963 101.107315 15.756 101.113777 0.21 127.086601 19.613001 127.094566 0.381 168.138596 2.752 173.52121 0.276 185.165115 7.929 196.038254 2.197 211.097015 0.679 211.106613 0.476 211.144501 100.0 211.182312 0.597 211.191879 0.71 211.204819 0.286 322.11792 11.133 406.175354 4.726 END IONS BEGIN IONS TITLE=CCMSLIB00010146448 PEPMASS=445.208 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=MCE-DRUG NAME=Banoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1 INCHI=InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 INCHIAUX=YZBAXVICWUUHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146448 SCANS=16724 42.033867 1.439 58.065052 100.0 58.068375 2.253 72.080597 7.476 91.053925 1.581 149.705765 0.683 149.713531 1.061 149.715469 4.408 149.718399 1.314 149.721497 1.079 173.523224 2.331 173.525375 2.112 173.527023 2.169 224.070862 0.618 249.066177 0.637 264.065765 0.652 277.061584 1.441 280.061035 2.049 281.068695 3.095 281.092682 0.574 282.076904 0.612 295.071869 0.625 305.092621 2.301 309.087616 1.249 323.103149 4.521 367.153351 7.091 384.156036 17.193001 445.208984 1.144 END IONS BEGIN IONS TITLE=CCMSLIB00010146449 PEPMASS=445.208 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=MCE-DRUG NAME=Banoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1 INCHI=InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 INCHIAUX=YZBAXVICWUUHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146449 SCANS=16725 42.033836 1.439 58.06493 100.0 58.068375 2.253 72.080482 7.476 91.053925 1.581 173.522705 2.331 173.525375 2.112 173.527832 2.169 277.061951 1.441 280.061401 1.629 281.068726 3.095 305.092773 2.301 309.087982 1.222 323.10321 4.521 367.153351 7.091 384.156036 17.193001 445.208984 1.144 END IONS BEGIN IONS TITLE=CCMSLIB00010146450 PEPMASS=445.208 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=MCE-DRUG NAME=Banoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1 INCHI=InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 INCHIAUX=YZBAXVICWUUHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146450 SCANS=16726 42.033836 1.439 58.064953 100.0 58.068375 2.253 58.070065 2.058 72.080566 3.87 91.053925 1.581 173.522705 2.331 277.061951 1.441 280.061401 1.629 281.068726 3.095 305.092773 2.301 309.087982 1.222 END IONS BEGIN IONS TITLE=CCMSLIB00010146451 PEPMASS=445.208 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=MCE-DRUG NAME=Banoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1 INCHI=InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 INCHIAUX=YZBAXVICWUUHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146451 SCANS=16727 58.064812 100.0 72.080383 19.805 173.527832 8.385 323.103394 7.926 367.152954 21.485001 384.155762 66.460999 445.208984 4.421 END IONS BEGIN IONS TITLE=CCMSLIB00010146452 PEPMASS=445.208 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=MCE-DRUG NAME=Banoxantrone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1 INCHI=InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 INCHIAUX=YZBAXVICWUUHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146452 SCANS=16728 58.064945 100.0 58.068371 2.337 72.080513 14.026 173.525375 3.963 323.103119 8.482 367.153687 13.304 384.156555 17.759001 END IONS BEGIN IONS TITLE=CCMSLIB00010146453 PEPMASS=507.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FGF401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146453 SCANS=16729 41.026115 0.124 41.038647 0.238 41.275238 0.093 42.033897 0.694 43.770798 0.194 44.049568 0.274 50.015186 0.102 51.022968 2.32 52.018215 0.101 53.038612 1.612 54.033867 4.549 54.771416 0.088 55.054222 0.172 56.049515 1.616 58.065311 0.151 59.049179 4.129 62.01511 0.964 63.022926 0.311 64.018173 1.301 65.025993 0.235 65.038574 4.451 66.046402 0.168 67.041641 0.861 67.054245 1.066 68.049461 0.491 70.06514 0.408 72.080765 0.213 75.022896 0.154 76.018158 0.255 76.030716 0.086 77.038551 5.451 78.033813 2.104 78.046371 0.21 79.041641 0.334 79.054214 2.57 80.049469 5.199 81.033531 0.158 81.057266 0.563 82.052505 0.166 88.018188 0.17 89.02597 0.83 90.033821 2.1 91.029068 3.183 91.041634 0.277 91.054214 3.959 92.049477 10.174 93.044724 0.331 93.057304 2.189 93.069893 1.475 94.06514 5.537 95.049133 5.716 95.060287 0.114 96.044373 1.386 99.091644 4.49 102.033813 0.119 102.046387 0.355 103.029091 0.278 103.054214 8.192 104.036919 0.098 104.049469 3.099 105.044731 2.148 105.057297 1.67 105.069901 0.307 106.052559 0.356 106.065155 2.312 107.060387 0.153 107.07299 0.644 108.044434 0.097 110.060074 1.017 113.070999 0.253 115.086754 0.198 116.036873 1.096 116.049477 0.286 117.044739 4.03 117.057281 0.991 118.039986 0.68 118.052574 0.658 118.065132 2.86 119.06041 8.549 119.062431 0.086 119.072929 3.534 120.031845 0.236 120.044327 0.129 120.080803 6.264 121.039589 0.517 121.075996 0.345 122.060036 0.389 127.086746 0.227 128.049454 0.407 130.039963 0.1 130.052567 0.155 130.065155 19.687 130.067535 0.238 130.070786 0.144 131.047791 0.222 131.060394 12.42 131.062881 0.177 131.072998 0.445 132.05571 0.171 132.068222 16.337999 132.070526 0.098 132.074158 0.134 133.052277 0.095 134.04747 1.084 135.055344 0.947 136.050583 2.18 136.075806 0.143 137.07103 0.155 138.055008 0.857 142.040009 0.139 144.055664 0.649 145.07605 3.341 146.034943 1.146 146.060059 0.208 146.071411 0.136 146.083878 1.536 147.055298 0.13 147.082825 0.096 147.084839 0.255 147.091705 41.345001 147.098648 0.349 148.075699 0.885 149.107452 0.451 149.706177 0.201 149.715256 0.525 149.717865 0.307 149.725281 0.236 149.731674 0.126 150.066177 0.157 157.076218 0.114 159.042816 4.056 159.055313 0.762 159.066559 0.532 160.046478 0.089 160.050568 1.01 160.063156 0.445 161.045898 3.343 161.061279 0.163 161.107483 0.609 162.066299 5.38 163.069458 0.113 163.086746 0.214 165.070084 0.142 165.091965 0.088 165.102402 33.063999 165.110565 0.176 173.06987 0.189 173.521423 0.214 173.524246 0.407 173.526688 0.314 173.530701 0.262 174.053818 0.213 174.078781 0.114 174.102844 0.356 175.040512 0.206 175.051086 0.724 175.058243 0.474 175.061874 0.128 175.070084 0.102 175.07515 0.362 175.077682 0.672 175.086761 100.0 175.095703 0.531 175.100922 0.206 175.11528 0.619 175.122543 0.746 175.132584 0.283 176.090027 0.145 176.118515 0.156 177.102402 1.329 178.106522 0.199 187.061676 7.756 188.065094 0.118 191.081497 0.501 194.092484 0.097 216.113937 0.147 219.087967 29.35 219.097549 0.154 219.100189 0.162 220.091324 0.62 243.16153 0.285 250.059631 0.21 251.063889 0.283 289.137207 0.595 289.166962 32.285999 305.176025 0.149 313.052399 0.293 314.054047 0.351 331.15625 0.187 507.247559 2.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146454 PEPMASS=507.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FGF401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146454 SCANS=16730 43.770317 0.182 54.033737 0.145 56.049557 0.607 58.065399 0.152 59.049213 1.116 67.05452 0.162 70.065193 0.328 72.080795 0.215 80.049469 0.307 94.065178 0.459 95.049324 0.213 99.091637 4.53 103.053703 0.136 105.045143 0.154 106.065331 0.191 113.070999 0.255 115.086754 0.199 117.044907 0.36 118.065163 0.155 119.060501 0.611 119.072189 0.158 120.08091 0.405 127.086746 0.229 130.065277 1.63 132.068222 1.336 135.055603 0.23 136.050705 0.37 144.055527 0.193 145.075775 0.218 146.035019 0.614 146.071609 0.137 146.083878 0.178 147.091812 18.657 149.107513 0.419 149.71666 0.371 159.042892 1.696 159.066589 0.537 160.050369 0.526 161.045975 3.303 161.061279 0.165 161.107483 0.614 162.066406 1.955 165.070084 0.143 165.102432 24.252001 173.06987 0.19 173.527161 0.317 173.530701 0.264 174.102829 0.359 175.040512 0.207 175.051086 0.731 175.058243 0.478 175.086777 100.0 175.11528 0.624 175.122543 0.753 175.132584 0.285 176.118713 0.157 177.102371 1.186 178.106522 0.201 187.061722 7.825 191.081497 0.506 216.113937 0.148 219.088181 18.087999 220.091309 0.626 243.16153 0.288 250.059631 0.211 251.063889 0.286 289.137207 0.6 289.167023 32.570999 305.176025 0.151 313.052399 0.296 314.054047 0.355 331.15625 0.189 507.247559 2.381 END IONS BEGIN IONS TITLE=CCMSLIB00010146455 PEPMASS=507.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FGF401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146455 SCANS=16731 54.033737 0.285 56.049557 1.188 58.065399 0.298 59.049213 2.185 67.05452 0.318 70.065193 0.643 72.080795 0.422 80.049469 0.602 94.065178 0.898 95.049324 0.418 99.091705 8.874 103.053703 0.266 105.045143 0.302 106.065331 0.374 113.071442 0.397 117.044907 0.705 118.065163 0.303 119.060501 1.196 119.072189 0.31 120.08091 0.793 130.065277 3.194 132.068222 2.617 135.055603 0.451 136.050705 0.725 144.055527 0.379 145.075775 0.427 146.035019 1.203 146.071609 0.269 146.083878 0.349 147.091812 36.548 149.107513 0.82 159.042892 3.322 159.066589 1.052 160.050369 1.03 161.045975 6.47 161.061279 0.323 161.107574 1.203 162.066406 3.831 165.070084 0.281 165.102432 47.508999 173.06987 0.373 173.527161 0.621 174.102829 0.703 175.051147 0.717 175.058578 0.625 175.086838 100.0 175.115341 0.474 175.12262 0.741 176.118713 0.309 177.102158 1.296 187.061737 15.329 191.0811 0.443 216.113937 0.29 219.088104 33.678001 220.090912 0.371 243.16153 0.564 250.059631 0.414 251.063889 0.56 305.176025 0.295 313.052917 0.306 314.051971 0.388 END IONS BEGIN IONS TITLE=CCMSLIB00010146456 PEPMASS=507.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FGF401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146456 SCANS=16732 43.770317 0.182 99.091515 2.271 113.070648 0.255 127.086746 0.229 161.107346 0.402 165.102493 0.728 173.530197 0.254 175.040512 0.207 175.051056 0.731 175.058014 0.478 175.086777 100.0 175.115265 0.624 175.122574 0.753 175.132584 0.285 177.102448 1.186 187.061569 0.402 191.081741 0.506 219.088257 18.087999 220.091293 0.461 289.135101 0.203 289.167084 11.587 313.051514 0.296 314.054749 0.355 331.15625 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010146457 PEPMASS=507.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FGF401 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146457 SCANS=16733 99.091507 1.085 115.086754 0.464 149.71666 0.863 173.531174 0.614 175.051056 0.551 175.086716 100.0 175.12236 0.778 177.102448 1.559 178.106522 0.467 191.081421 0.92 219.08815 25.52 220.091431 1.456 289.137909 1.395 289.166992 75.776001 313.053192 0.541 314.054626 0.608 507.247559 5.539 END IONS BEGIN IONS TITLE=CCMSLIB00010146458 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146458 SCANS=16734 41.038647 2.836 42.033909 0.234 50.010696 0.285 50.015221 0.153 51.023006 0.171 53.038612 0.293 56.049515 1.074 63.022984 0.128 65.038551 8.409 66.033813 0.152 67.054192 39.929001 67.05687 0.437 69.069878 0.159 74.015114 0.38 75.022949 0.269 76.030792 0.248 77.038559 0.221 78.046448 0.242 79.041664 0.12 79.054184 0.644 80.049423 0.304 81.033463 0.339 81.069923 0.377 83.060326 1.192 87.022949 0.287 91.054161 0.514 92.049568 0.14 93.057251 0.161 93.069901 0.668 94.065125 0.615 95.049126 33.085999 95.053902 0.452 96.036972 0.207 96.056915 0.489 98.015175 0.495 99.022934 0.395 100.030746 0.171 102.046432 0.311 105.013496 0.129 105.044769 0.233 105.069855 0.426 106.052597 0.244 106.06514 0.242 107.029205 0.146 107.072952 0.461 107.085594 0.361 108.080742 0.859 109.064056 0.317 110.015236 0.116 111.022942 0.218 115.054276 0.913 117.057236 0.314 117.07 0.309 118.065208 0.128 119.073013 0.425 120.03698 0.348 121.076065 0.153 122.015083 0.263 122.059929 0.112 122.09642 1.857 123.022934 0.609 124.030762 0.117 125.038704 0.114 126.046341 0.512 127.054184 0.163 128.062119 0.125 132.08078 0.818 133.044846 2.488 134.04747 0.443 134.084625 0.248 134.096436 2.31 135.055176 0.507 137.05835 1.355 139.054276 2.365 140.062073 0.23 144.036987 0.401 145.064743 0.357 146.052658 11.134 148.063034 0.163 149.03862 0.321 149.070923 1.131 149.10733 3.054 149.712158 0.153 149.715744 1.061 149.71814 0.427 149.722473 0.117 150.046432 2.87 150.09137 7.481 151.035355 0.199 151.054321 0.474 152.062073 12.351 153.06987 6.734 155.060425 0.129 157.044846 1.055 160.075928 0.591 161.038681 0.23 162.078842 0.287 163.05426 0.797 165.069946 23.045 168.036957 0.183 169.064896 1.191 170.052765 3.648 171.060562 11.999 172.059647 0.266 172.068359 43.918999 172.077087 0.309 173.076218 0.253 173.516907 0.352 173.521637 0.298 173.52446 0.539 173.526657 0.197 173.529648 0.385 173.532806 0.195 175.035461 0.2 175.086792 0.508 176.090088 0.207 177.051163 0.352 177.102341 79.915001 177.13858 0.562 179.029266 0.503 179.060547 0.288 180.037064 0.496 181.044922 2.843 181.064911 0.444 182.052826 0.628 182.096771 0.946 183.041718 0.263 183.060608 5.2 184.068436 10.137 186.027618 0.192 187.055588 0.16 188.043198 0.299 189.051224 0.167 195.041992 0.321 196.049591 0.933 198.084137 0.308 200.063324 4.3 201.051193 3.745 201.071136 10.397 202.059006 0.713 203.066895 1.414 206.033997 0.226 207.041946 0.256 213.051407 0.332 214.05928 1.23 215.067139 0.348 216.058395 0.593 221.057526 1.314 222.052414 0.283 222.055344 0.207 222.060471 0.139 222.065308 42.299999 222.078033 0.216 222.08197 0.14 222.091309 0.245 232.049652 0.205 233.057541 3.712 234.065308 7.61 234.068359 0.241 248.080872 0.193 249.999512 0.377 250.044739 0.206 250.06012 54.458 250.075378 0.172 250.121429 0.498 251.067993 11.956 263.053833 13.855 266.054932 0.46 312.965454 0.609 313.050659 100.0 313.116943 0.455 313.13623 0.635 330.076813 0.309 340.061188 1.339 396.124115 1.701 416.129852 1.532 450.108765 13.501 506.170044 1.84 526.175659 0.838 END IONS BEGIN IONS TITLE=CCMSLIB00010146459 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146459 SCANS=16735 50.010696 0.285 56.049519 1.074 65.038551 1.723 67.054207 22.475 67.0578 0.293 79.054161 0.644 80.049377 0.304 81.069992 0.377 83.060295 1.192 91.054123 0.514 93.069878 0.668 94.065155 0.615 95.049126 25.441 95.054535 0.452 96.056892 0.489 105.069832 0.426 107.072937 0.461 107.085678 0.361 108.080688 0.859 109.064056 0.317 117.057205 0.314 117.070023 0.309 119.073059 0.425 122.096451 1.857 132.080765 0.818 134.084625 0.248 134.096436 2.31 135.055099 0.507 137.05835 1.355 149.070862 0.995 149.107315 2.32 150.091385 5.566 160.075958 0.591 162.078812 0.287 165.069992 0.656 172.067963 0.295 173.516907 0.352 173.524551 0.48 173.529648 0.385 173.532806 0.195 175.086792 0.508 177.102341 79.915001 177.13858 0.562 182.096771 0.946 200.063599 0.45 201.071213 1.037 214.05954 0.578 215.067123 0.348 222.065338 18.372 222.091309 0.245 234.065308 4.916 234.068359 0.241 249.999512 0.377 250.060089 54.458 250.121429 0.498 251.068008 11.956 263.053833 11.803 266.054871 0.46 312.965454 0.609 313.05069 100.0 313.116943 0.455 313.13623 0.635 330.076813 0.309 340.061188 1.339 396.124115 1.701 416.129852 1.532 450.108765 13.501 506.170044 1.84 526.175659 0.838 END IONS BEGIN IONS TITLE=CCMSLIB00010146460 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146460 SCANS=16736 173.516998 39.566002 177.102493 100.0 313.051483 42.963001 END IONS BEGIN IONS TITLE=CCMSLIB00010146461 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146461 SCANS=16737 56.0495 1.73 65.038551 2.775 67.054207 36.206001 67.0578 0.472 79.054161 1.038 80.049377 0.49 81.069992 0.607 83.060303 1.075 91.054123 0.828 93.069878 0.803 94.065155 0.991 95.049088 40.985001 95.054535 0.728 96.056892 0.788 105.069832 0.686 107.072937 0.742 107.085579 0.582 108.080704 1.384 109.064056 0.51 117.057205 0.506 117.070015 0.42 119.073059 0.685 122.096458 2.991 132.08078 0.996 134.084625 0.4 134.096558 0.993 135.054825 0.427 149.107285 1.839 150.091354 8.967 165.069992 1.057 172.067963 0.475 173.517807 0.567 173.524551 0.773 175.086685 0.505 177.102463 3.016 182.096771 1.523 200.063599 0.725 201.071213 1.671 214.05954 0.93 215.067123 0.561 222.065338 29.597 222.091309 0.394 234.065308 7.92 249.999512 0.607 250.060089 87.731003 250.121429 0.802 251.068008 19.26 263.053833 19.014 266.054871 0.741 312.966125 0.516 313.050629 100.0 313.116791 0.556 313.136047 0.576 340.060608 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010146462 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146462 SCANS=16738 56.049576 0.384 67.054245 2.834 83.06031 1.192 93.069878 0.668 95.049179 19.368999 107.085777 0.346 108.080673 0.664 117.070023 0.309 122.09642 0.339 132.080765 0.818 134.096497 2.31 135.055252 0.507 137.058472 1.355 149.070969 0.995 149.107437 2.32 150.091476 4.847 160.075928 0.591 162.078812 0.287 173.529648 0.385 175.087082 0.508 177.102493 59.339001 234.068359 0.241 312.965088 0.609 313.050781 100.0 313.117035 0.455 313.137115 0.635 330.078125 0.309 340.061249 1.339 396.124237 1.701 416.130249 0.589 450.1091 2.255 END IONS BEGIN IONS TITLE=CCMSLIB00010146463 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146463 SCANS=16739 50.010696 0.357 67.054192 0.768 83.060211 0.458 95.04908 5.937 134.096191 1.183 135.055054 0.331 137.058121 0.957 149.070526 0.37 149.107071 1.341 150.091171 1.359 160.076019 0.262 173.515915 0.422 173.532806 0.245 175.086334 0.299 177.102219 100.0 177.13858 0.704 313.050537 51.955002 313.134003 0.286 330.075378 0.356 340.061279 1.18 396.123749 0.783 416.1297 1.918 450.108734 16.893999 506.170044 2.303 526.175659 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010146464 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146464 SCANS=16740 56.0495 1.73 65.038551 2.775 67.054207 36.206001 67.0578 0.472 79.054161 1.038 80.049377 0.49 81.069992 0.607 83.060303 1.075 91.054123 0.828 93.069878 0.803 94.065155 0.991 95.049088 40.985001 95.054535 0.728 96.056892 0.788 105.069832 0.686 107.072937 0.742 107.085579 0.582 108.080704 1.384 109.064056 0.51 117.057205 0.506 117.070015 0.42 119.073059 0.685 122.096458 2.991 132.08078 0.996 134.084625 0.4 134.096558 0.993 135.054825 0.427 149.107285 1.839 150.091354 8.967 165.069992 1.057 172.067963 0.475 173.524551 0.773 175.086685 0.505 177.102463 3.016 182.096771 1.523 200.063599 0.725 201.071213 1.671 214.05954 0.93 215.067123 0.561 222.065323 29.597 222.091309 0.394 234.065308 7.92 249.999512 0.607 250.060074 87.731003 250.121429 0.802 251.068008 19.26 263.053833 19.014 266.054871 0.741 312.966125 0.516 313.050629 100.0 313.116791 0.556 313.136047 0.576 340.060608 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010146465 PEPMASS=526.178 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=MCE-DRUG NAME=Odanacatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=FWIVDMJALNEADT-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146465 SCANS=16741 50.010696 0.357 67.054192 0.768 83.060211 0.458 95.04908 5.937 134.096191 1.183 135.055054 0.331 137.058121 0.957 149.070526 0.37 149.107071 1.341 150.091171 1.359 160.076019 0.262 173.515274 0.378 173.532806 0.245 175.086334 0.299 177.102203 100.0 177.13858 0.704 313.050476 51.955002 313.134003 0.286 330.075378 0.356 340.061279 1.18 396.123749 0.783 416.1297 1.918 450.108582 16.893999 506.170044 2.303 526.175659 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010146466 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146466 SCANS=16742 40.354958 0.199 40.357128 0.295 41.038689 2.416 50.015198 0.507 51.023006 4.744 53.002258 0.061 53.038628 0.047 54.010063 0.065 55.017933 0.053 55.05426 0.047 56.049561 0.029 62.015152 0.581 63.022968 4.984 64.030853 0.042 65.035477 0.089 65.038597 42.035 65.041107 0.141 65.043594 0.039 67.041481 0.074 69.069923 0.029 75.022972 0.059 77.038559 0.14 79.054214 0.175 80.049263 0.137 82.064949 7.022 82.070511 0.145 82.073509 0.102 84.080635 0.842 89.038628 0.119 90.04644 0.089 91.039551 0.031 91.044205 0.06 91.047089 0.03 91.04982 0.172 91.054184 100.0 91.05687 1.432 91.060104 0.633 91.06234 0.071 91.064606 0.734 91.06723 0.471 91.071136 0.174 91.075096 0.104 95.049149 0.132 98.096359 0.447 103.054199 0.099 104.04953 0.041 105.069885 1.163 115.054237 0.672 117.057312 0.232 117.069885 1.416 118.065109 0.139 120.080734 0.286 129.069916 0.05 130.06517 0.104 131.072998 0.046 132.080811 1.477 133.088776 0.124 146.096466 0.149 149.715851 0.107 149.718826 0.061 160.075714 0.135 160.112152 0.61 165.070099 0.046 172.112457 0.274 173.521255 0.091 173.523392 0.09 173.525955 0.096 174.12793 3.427 175.13588 0.366 256.134186 0.076 271.144592 0.156 363.206848 14.058 363.312469 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010146467 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146467 SCANS=16743 40.354958 0.389 40.357128 0.577 65.038452 2.757 67.041481 0.145 80.049263 0.267 82.064941 13.716 82.070511 0.284 82.073509 0.2 84.080605 1.644 91.054047 100.0 91.060287 1.236 91.064423 1.433 91.06723 0.92 91.071342 0.339 91.075096 0.204 98.096321 0.874 105.069611 0.167 117.069679 0.174 120.080658 0.559 132.080795 1.351 133.088791 0.241 146.096481 0.29 149.718826 0.118 160.112167 0.842 172.112457 0.535 173.520935 0.177 173.526169 0.187 174.127991 2.272 175.135895 0.715 256.134186 0.148 271.144592 0.304 363.206848 27.462 363.312469 0.181 END IONS BEGIN IONS TITLE=CCMSLIB00010146468 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146468 SCANS=16744 65.038445 2.757 67.041481 0.145 80.049263 0.267 82.064949 9.441 82.070488 0.153 82.073517 0.153 84.080627 1.511 91.054047 100.0 91.060051 1.236 91.064438 1.433 91.06723 0.92 91.071243 0.339 91.075096 0.204 98.096321 0.874 105.069611 0.167 117.069679 0.174 120.080681 0.316 132.080826 1.351 133.089081 0.136 146.096481 0.29 160.112335 0.351 172.11264 0.241 173.521286 0.177 174.128021 1.456 END IONS BEGIN IONS TITLE=CCMSLIB00010146469 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146469 SCANS=16745 40.354958 1.416 40.357128 2.1 82.064789 2.054 91.053833 7.561 149.718826 0.43 173.526169 0.682 174.127914 0.441 271.144592 0.477 363.206726 100.0 363.312469 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010146470 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146470 SCANS=16746 65.038483 0.784 80.049255 0.177 82.064949 16.997999 82.070518 0.352 82.073509 0.247 84.080589 2.038 91.054054 100.0 91.0606 1.151 91.0644 1.334 91.06723 0.909 91.071442 0.414 98.096321 0.833 120.08065 0.693 132.08075 1.382 133.088623 0.299 146.096481 0.328 160.112106 1.043 172.112381 0.663 173.520523 0.191 174.127991 2.815 175.135895 0.886 256.134186 0.183 271.144592 0.377 363.207855 3.857 END IONS BEGIN IONS TITLE=CCMSLIB00010146471 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146471 SCANS=16747 65.038452 2.757 67.041481 0.145 80.049263 0.267 82.064957 9.441 82.070488 0.153 82.073517 0.153 84.08062 1.511 91.054054 100.0 91.060059 1.236 91.064438 1.433 91.06723 0.92 91.071243 0.339 91.075096 0.204 98.096283 0.874 105.069611 0.167 117.069679 0.174 120.080681 0.316 132.080826 1.351 133.089081 0.136 146.096481 0.29 160.112335 0.351 172.11264 0.241 173.521881 0.177 174.128067 1.456 END IONS BEGIN IONS TITLE=CCMSLIB00010146472 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146472 SCANS=16748 40.354958 1.416 40.357128 2.1 82.064774 2.054 91.053841 7.561 149.718826 0.43 173.526169 0.682 174.127914 0.441 271.144592 0.477 363.206757 100.0 363.312469 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010146473 PEPMASS=363.207 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=MCE-DRUG NAME=DEXETIMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 INCHIAUX=LQQIVYSCPWCSSD-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146473 SCANS=16749 65.03849 0.784 80.049255 0.177 82.064957 16.997999 82.070518 0.352 82.073509 0.247 84.08062 2.038 91.054062 100.0 91.060738 1.151 91.0644 1.334 91.06723 0.909 91.071442 0.414 98.096298 0.833 120.08065 0.693 132.08078 1.382 133.088623 0.299 146.096481 0.328 160.112137 1.043 172.112473 0.663 173.521088 0.191 174.128021 2.815 175.13591 0.886 256.134186 0.183 271.144592 0.377 363.207916 3.857 END IONS BEGIN IONS TITLE=CCMSLIB00010146474 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146474 SCANS=16750 51.023022 0.59 57.01355 9.601 59.029171 0.735 62.015141 2.344 63.022953 5.02 65.038589 3.974 66.974541 1.247 72.983955 2.603 74.015099 1.526 75.022919 1.461 76.030762 1.025 77.038567 1.314 78.046402 0.729 81.013512 4.42 81.044609 2.057 82.021454 0.62 83.029144 10.518 86.015114 0.604 87.022949 2.01 88.030807 0.528 89.038574 9.135 90.974442 0.64 91.054161 1.755 92.990181 0.671 95.049133 0.97 96.036987 3.204 96.98394 1.198 98.015137 2.157 99.022942 2.258 100.030807 0.981 102.046402 1.882 105.013603 0.795 107.027107 0.495 107.029175 30.959999 107.031242 0.483 108.036987 13.822 110.015137 0.778 111.022957 2.093 113.038666 0.548 114.046402 1.292 115.054253 36.824001 115.05632 0.46 116.049492 3.436 116.990211 6.056 119.060349 1.194 119.999702 0.715 120.037025 7.191 121.007271 0.62 121.044312 1.06 122.015144 2.661 122.999649 1.135 123.022964 1.424 125.038635 2.269 126.04644 4.498 128.06189 1.17 129.057327 0.609 129.069901 4.393 131.060394 6.993 133.044846 0.862 134.015244 0.876 134.060135 0.701 135.02301 1.473 139.05423 2.43 140.0495 3.419 140.062088 1.021 141.057358 1.802 141.069916 0.935 142.052444 0.617 142.065186 8.953 143.005905 100.0 143.01918 1.155 143.049164 6.081 143.060547 6.544 143.085526 0.725 145.044907 1.637 145.06488 0.806 145.076096 5.076 146.015152 1.806 146.052704 39.176998 146.056229 0.545 147.022995 0.616 148.030853 0.639 149.038666 0.963 149.702805 0.772 149.7108 1.105 149.715912 3.018 149.718414 1.298 149.725311 0.937 150.046494 5.219 151.054291 2.098 152.049393 0.588 152.062134 14.475 153.044678 0.732 153.069962 6.037 155.005783 1.664 155.060455 1.127 156.068237 2.818 157.021622 2.955 157.044861 0.511 157.064911 1.595 160.075729 0.517 161.038681 2.449 161.059967 2.929 162.04657 0.529 163.054688 2.337 167.006256 1.081 168.037155 2.213 168.057037 1.611 168.068344 5.572 169.064865 1.361 169.076172 63.941002 170.05275 1.663 170.060089 1.101 173.038788 0.853 173.051208 1.882 173.518829 1.501 173.521698 0.924 173.524551 1.966 173.526566 1.062 173.529114 1.736 173.531479 1.058 174.0466 4.673 175.04187 0.878 175.054398 1.077 175.076233 1.22 176.062256 1.607 179.029449 0.674 180.013809 1.54 181.021698 28.412001 181.044998 3.237 181.064972 16.518999 182.052841 0.711 183.060669 2.151 185.038773 2.539 186.046631 2.537 187.054443 7.319 188.049728 1.366 188.062271 1.364 189.070068 6.846 190.065292 0.769 196.068604 0.895 199.074722 1.061 207.061188 0.621 208.056015 0.629 209.07637 1.595 210.084549 1.047 216.08107 0.798 219.060654 0.817 220.068771 4.558 221.063904 1.593 221.076828 1.343 222.071716 2.293 229.076477 0.496 230.02977 1.139 231.061081 0.999 231.09169 1.483 233.076675 7.643 234.071594 0.801 234.084198 1.601 235.079575 5.124 236.087494 4.063 237.070496 0.875 237.095169 3.783 242.084335 0.694 243.092621 0.505 245.06398 1.071 246.071869 1.722 247.06694 6.542 247.078796 0.519 247.091797 3.518 248.074753 2.772 248.100143 4.077 249.082581 9.908 249.108643 1.08 255.060776 1.037 257.04068 1.15 257.07608 3.221 258.084381 3.341 259.088104 1.51 260.063354 1.078 261.072235 1.219 261.08255 1.078 262.090576 0.987 263.098236 21.040001 264.10614 22.309999 267.037598 0.669 272.064301 3.633 273.071716 0.534 275.087006 1.644 276.095123 3.771 279.082275 1.648 283.043945 1.374 283.069336 1.425 284.051849 7.832 293.05307 2.453 294.104584 1.589 296.042206 1.254 298.0672 0.525 299.074982 33.782001 299.113983 1.073 311.063812 3.696 447.054596 1.012 447.127319 27.007 END IONS BEGIN IONS TITLE=CCMSLIB00010146475 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146475 SCANS=16751 81.044609 5.113 91.0541 4.36 115.054138 13.207 119.060349 2.968 121.044312 2.634 128.06189 2.908 129.069901 10.916 131.060379 17.378 142.065094 6.285 143.005859 100.0 143.01918 2.871 143.048996 5.74 143.06076 5.148 145.07608 12.613 146.052673 26.698999 153.069962 13.006 155.005783 4.136 155.060425 2.801 156.068253 7.003 157.021622 7.343 157.064911 3.964 161.059967 7.279 167.006256 2.686 169.076248 49.470001 173.518829 3.729 173.52507 4.321 173.529114 4.314 173.531479 2.628 175.076233 3.033 181.021744 32.217999 181.064957 16.326 199.074722 2.636 210.084763 2.601 220.069275 5.157 221.076828 3.338 231.09169 3.684 233.076706 18.993 234.084198 3.98 236.087723 7.0 237.095291 9.401 247.091797 8.742 248.100143 10.132 249.082626 17.514999 249.108643 2.684 257.041138 2.857 257.074646 2.985 258.084381 8.301 259.088104 3.754 261.072235 3.029 263.098389 16.788 264.106323 19.535999 272.064392 9.028 275.087006 4.085 276.095123 9.371 279.082275 4.095 283.069672 3.542 284.052155 19.464001 293.05307 6.097 294.104584 3.95 296.042206 3.115 299.075195 46.528 299.113983 2.667 311.063812 9.185 447.054596 2.515 447.127319 67.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010146476 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146476 SCANS=16752 81.044548 5.113 91.0541 4.36 115.054108 13.207 119.060143 2.754 121.044312 2.634 128.06189 2.908 129.069778 10.916 131.060287 17.378 142.065094 6.285 143.005829 100.0 143.01918 2.871 143.04892 5.74 143.060745 4.966 145.076096 11.969 146.052658 26.698999 153.070023 13.006 155.005859 4.136 155.060425 2.801 156.068375 6.435 157.021576 6.805 157.064804 2.89 161.060059 7.279 167.006256 2.686 169.076324 27.704 173.529999 3.402 181.021759 20.92 181.065109 8.422 210.084763 2.601 220.069275 5.157 221.076828 3.338 231.09169 3.684 233.076797 18.993 234.083862 3.98 236.087738 7.0 237.09552 9.401 247.091888 8.742 248.100388 10.132 249.082718 17.514999 249.108643 2.684 257.041138 2.857 257.074646 2.985 258.084412 5.088 261.072235 3.029 263.098572 12.854 264.106842 7.901 272.064301 6.057 275.086761 3.59 276.095276 4.778 279.082275 4.095 284.05249 19.464001 293.052307 2.518 296.04245 3.115 299.0755 3.433 END IONS BEGIN IONS TITLE=CCMSLIB00010146477 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146477 SCANS=16753 143.005859 4.793 173.52507 6.439 173.528427 6.428 299.075165 60.659 299.113983 3.973 311.063904 13.686 447.054596 3.747 447.127319 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146478 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146478 SCANS=16754 81.044716 3.727 115.054283 3.597 119.060539 3.675 129.070175 5.981 131.060486 15.433 143.005905 100.0 143.049088 5.641 143.060776 6.374 145.076065 15.616 146.052689 12.173 153.06987 9.709 155.005661 3.5 156.06813 8.67 157.021667 9.092 157.064987 4.907 161.059875 8.21 169.076202 61.247002 173.518829 4.617 173.531479 3.254 175.076233 3.755 181.021729 39.888 181.06488 20.212999 199.074722 3.264 233.076416 7.37 234.084717 3.219 236.087708 5.544 237.094955 8.403 247.091614 6.188 248.099899 11.956 249.082306 6.779 258.08432 10.278 259.088104 4.647 263.098236 20.784 264.10611 24.187 272.064453 11.178 275.087219 5.058 276.095062 11.602 283.069672 4.385 284.051819 23.791 293.053375 7.548 294.104584 4.89 296.041901 3.21 299.075195 57.605 311.06366 7.388 END IONS BEGIN IONS TITLE=CCMSLIB00010146479 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146479 SCANS=16755 81.044548 5.113 91.0541 4.36 115.054146 13.207 119.060143 2.754 121.044312 2.634 128.06189 2.908 129.069763 10.916 131.060349 17.378 142.06517 6.285 143.005859 100.0 143.01918 2.871 143.04892 5.74 143.060822 4.966 145.076157 11.969 146.052673 26.698999 153.070023 13.006 155.005859 4.136 155.060425 2.801 156.068359 6.435 157.021576 6.805 157.064804 2.89 161.059875 7.279 167.006256 2.686 169.076401 27.704 173.529205 3.402 181.02179 20.92 181.065323 8.422 210.084763 2.601 220.069275 5.157 221.076828 3.338 231.09169 3.684 233.076782 18.993 234.083862 3.98 236.087631 7.0 237.095337 9.401 247.091965 8.742 248.100464 10.132 249.082794 17.514999 249.108643 2.684 257.041138 2.857 257.074646 2.985 258.084198 5.088 261.072205 2.761 263.098663 12.854 264.106689 7.901 272.063995 6.057 275.086761 3.59 276.095276 4.778 279.082123 4.095 284.052521 19.464001 296.04245 3.115 299.0755 3.433 END IONS BEGIN IONS TITLE=CCMSLIB00010146480 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146480 SCANS=16756 143.005859 4.793 173.528427 6.428 299.074951 60.659 299.113983 3.973 311.06369 13.686 447.054596 3.747 447.12674 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146481 PEPMASS=447.127 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=MCE-DRUG NAME=Brilanestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ INCHIAUX=BURHGPHDEVGCEZ-KJGLQBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146481 SCANS=16757 81.044716 3.727 115.054283 3.597 119.060539 3.675 129.070175 5.981 131.060547 15.433 143.006012 100.0 143.049088 5.641 143.060776 6.374 145.076202 15.616 146.052765 12.173 153.070084 9.709 155.005661 3.5 156.068146 8.67 157.02182 9.092 157.064987 4.907 161.060059 8.21 169.07634 61.247002 173.531479 3.254 175.076233 3.755 181.021805 39.888 181.064896 20.212999 199.074722 3.264 233.076416 7.37 234.084717 3.219 236.087708 5.544 237.094955 8.403 247.091614 6.188 248.099854 11.956 249.082306 6.779 258.084351 10.278 259.088562 4.647 263.098328 20.784 264.106049 24.187 272.064362 11.178 275.087219 5.058 276.094757 11.602 283.069672 4.385 284.051697 23.791 293.053436 7.548 294.104584 4.89 296.041901 3.21 299.075165 57.605 311.063721 7.388 END IONS BEGIN IONS TITLE=CCMSLIB00010146482 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146482 SCANS=16758 42.033897 6.346 44.013142 1.546 50.015167 0.948 50.579384 1.643 50.582443 1.974 51.022987 10.956 52.018192 1.202 54.033871 3.89 56.049309 1.8 67.041672 1.133 68.049416 3.821 78.033836 8.384 80.036964 0.671 81.044632 2.749 83.060249 1.642 93.044708 1.16 94.065102 0.652 95.060303 40.812 105.044693 28.271999 107.047707 3.359 107.060196 2.107 108.05545 2.473 110.071388 1.565 115.054337 0.692 120.055481 1.465 122.071198 23.448999 124.087456 1.171 132.055069 1.363 148.074677 2.347 149.082108 5.776 149.705856 1.093 149.714417 5.292 149.717178 3.708 149.720032 1.9 149.726349 1.212 149.733093 0.714 161.082306 0.801 173.517899 1.47 173.522263 2.464 173.52417 2.562 173.526596 1.118 173.533371 1.412 180.068451 0.783 181.076492 0.614 192.068283 0.704 193.076355 0.685 194.071167 0.699 204.055832 0.632 205.076385 1.184 206.071701 0.828 206.084 1.243 207.080322 1.144 207.092163 0.641 217.064026 0.763 218.071625 4.548 219.079437 4.045 220.087433 1.644 224.081497 1.404 230.071686 0.861 231.066803 0.684 231.079514 0.961 232.087265 3.985 233.082687 0.748 233.095032 3.274 234.102966 7.695 235.111115 1.117 236.117874 1.41 238.097855 1.663 239.089355 2.62 239.129883 1.48 240.056 0.623 241.063934 0.732 244.087021 0.864 246.066574 1.479 249.078201 3.681 249.113846 1.077 250.09819 1.414 254.071594 0.698 255.066803 0.659 259.098145 0.66 261.114685 1.941 262.085205 1.828 263.092926 2.606 263.128845 1.595 264.101105 3.451 265.108063 1.453 269.082794 0.813 271.097992 0.688 275.130768 1.246 276.10144 0.787 277.108978 16.973 277.144867 0.73 278.071838 0.621 278.103943 0.79 279.067627 0.733 280.08725 0.763 280.117371 0.949 281.082733 1.372 282.078094 0.68 282.090332 1.469 283.098053 1.147 284.093506 1.107 291.125183 4.124 305.140228 1.431 318.134705 1.565 324.181274 1.025 329.152222 1.094 332.15097 1.067 334.169312 1.16 353.148468 0.95 357.146271 1.687 368.162567 2.231 382.141266 1.068 396.157562 3.003 408.156525 1.08 409.152496 1.084 413.184021 1.716 414.204254 2.522 423.167969 1.343 424.177032 1.596 425.185272 1.949 439.199524 11.961 455.230621 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146483 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146483 SCANS=16759 50.579384 1.643 50.582443 1.974 56.049309 1.8 68.049294 3.547 81.044556 2.749 83.060249 1.642 93.044647 1.16 95.060181 25.186001 105.044579 14.423 107.047493 1.83 107.060196 2.107 108.05545 2.473 110.071388 1.565 120.055481 1.465 122.071129 16.172001 124.087456 1.171 132.055069 1.363 148.074677 2.347 149.082108 5.776 173.517899 1.47 173.522522 2.464 173.533371 1.412 207.080734 1.144 220.087433 1.644 224.081497 1.404 234.103058 4.212 235.111115 1.117 236.117874 1.41 238.097855 1.663 239.089355 2.62 239.129883 1.48 249.078201 3.681 249.113846 1.077 250.09819 1.414 261.114685 1.941 263.092896 2.606 263.128845 1.595 264.101105 3.451 265.108063 1.453 275.130768 1.246 277.109222 14.742 280.117371 0.949 291.125183 4.124 305.140228 1.431 318.134705 1.565 324.181274 1.025 329.152222 1.094 332.15097 1.067 334.169312 1.16 353.148468 0.95 357.146271 1.687 368.162567 2.231 396.157562 3.003 408.156525 1.08 413.184021 1.716 414.204254 2.522 424.178131 1.596 425.185272 1.949 439.200256 10.168 455.230621 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146484 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146484 SCANS=16760 56.049309 7.146 68.049294 14.083 81.044556 10.913 83.060249 6.519 93.044647 4.606 95.060181 100.0 105.044579 57.264999 107.047493 7.268 107.060196 8.368 108.05545 9.82 110.071388 6.216 120.055481 5.816 122.071129 64.209999 124.087456 4.649 132.055069 5.412 148.074677 9.318 149.082108 22.931999 173.517899 5.836 173.52179 8.501 207.080734 4.543 220.087433 6.529 224.081497 5.574 234.103058 16.724001 235.111115 4.435 236.117874 5.597 238.097855 6.601 239.129883 5.876 249.078201 14.616 249.113846 4.277 250.09819 5.612 261.114685 7.707 263.092896 10.348 263.128845 6.333 264.101105 13.703 265.108063 5.768 275.130768 4.945 277.109222 58.532001 280.117371 3.767 291.125183 16.372999 305.140228 5.68 318.134705 6.213 324.181274 4.069 329.152222 4.342 332.15097 4.238 334.169312 4.608 353.148468 3.773 357.146271 6.698 368.162567 8.858 396.157562 11.925 408.156525 4.289 413.184021 6.813 414.204254 10.013 424.178131 6.339 425.185272 7.737 439.200256 40.372002 455.231995 35.208 END IONS BEGIN IONS TITLE=CCMSLIB00010146485 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146485 SCANS=16761 50.579384 1.643 50.582443 1.974 173.523163 2.464 173.533371 1.412 239.089355 2.62 455.230499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146486 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146486 SCANS=16762 56.049267 5.472 68.049309 14.083 81.044632 8.004 83.060249 6.519 93.044647 4.606 95.060234 100.0 105.044624 57.264999 107.047386 6.527 107.060181 6.556 108.05558 8.168 110.071388 6.216 120.055481 5.816 122.071198 64.209999 124.087456 4.649 132.055069 5.412 148.07486 5.711 149.082275 22.931999 173.517899 5.836 207.080734 4.543 220.08783 6.529 224.081497 5.574 234.10318 16.724001 235.111115 4.435 236.117874 5.597 238.097855 6.601 239.129883 5.876 249.078278 8.8 249.113846 4.277 250.09819 5.612 261.114685 7.707 263.093201 8.624 263.129791 6.333 264.101196 13.703 265.108063 5.768 275.130768 4.945 277.109314 58.532001 280.117371 3.767 291.125183 16.372999 305.140228 5.68 318.135284 3.75 324.181274 4.069 329.152222 4.342 332.15097 4.238 334.169312 4.608 353.148468 3.773 357.146271 6.698 368.163116 8.858 396.157684 11.925 408.156525 4.289 413.183319 5.483 414.205017 10.013 424.178131 6.339 425.18634 7.737 439.200623 40.372002 455.231873 29.931 END IONS BEGIN IONS TITLE=CCMSLIB00010146487 PEPMASS=455.23 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=MCE-DRUG NAME=TAS-116 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146487 SCANS=16763 50.579384 1.643 50.582443 1.974 173.523163 2.464 239.089355 2.62 455.230347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146488 PEPMASS=174.124 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=MCE-DRUG NAME=L-NIO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1 INCHIAUX=UYZFAUAYFLEHRC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146488 SCANS=16764 41.038555 0.779 42.033764 5.823 42.035831 0.198 43.054173 1.036 53.038494 0.141 55.054157 0.161 59.056396 0.151 59.060207 23.07 59.065266 0.598 68.049309 0.821 70.061523 0.054 70.064941 100.0 70.068985 2.367 70.071793 1.819 70.07383 1.046 70.076477 0.378 70.079048 0.237 71.048996 2.228 72.067871 0.282 72.080559 2.392 74.023407 0.215 88.0755 0.503 98.059937 0.467 111.091499 0.517 113.107239 0.855 115.08654 0.558 116.070465 43.006001 116.075333 0.102 116.078575 0.632 116.085175 0.501 116.089294 0.365 116.095177 0.155 129.090973 0.115 129.102158 5.007 133.097061 0.124 139.086761 0.102 149.7155 0.125 149.717987 0.06 156.113205 0.352 157.097229 1.109 174.123993 24.006001 174.158981 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010146489 PEPMASS=174.124 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=MCE-DRUG NAME=L-NIO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1 INCHIAUX=UYZFAUAYFLEHRC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146489 SCANS=16765 41.038502 0.779 42.033752 5.823 42.035831 0.198 43.054123 1.036 53.03841 0.141 55.054157 0.161 59.056396 0.151 59.0602 23.07 59.065266 0.598 68.049217 0.821 70.064888 100.0 70.069244 2.367 70.071793 1.819 70.07383 1.046 70.076477 0.378 70.079048 0.237 71.048912 2.023 72.067871 0.282 72.080544 2.392 74.023407 0.215 88.075478 0.503 98.059898 0.408 111.091499 0.517 113.107224 0.588 115.086525 0.558 116.070435 43.006001 116.078575 0.632 116.085175 0.501 116.089294 0.365 116.095177 0.155 129.090973 0.115 129.102142 5.007 133.097061 0.124 139.086761 0.102 156.113205 0.352 157.097305 1.109 174.123993 24.006001 174.158981 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010146490 PEPMASS=174.124 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=MCE-DRUG NAME=L-NIO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1 INCHIAUX=UYZFAUAYFLEHRC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146490 SCANS=16766 41.038502 0.779 42.033741 5.823 42.035831 0.198 42.036789 0.154 43.054123 1.036 53.03841 0.141 55.054157 0.161 59.060173 8.793 59.063877 0.209 59.065479 0.183 68.049217 0.821 70.064857 100.0 70.069221 2.367 70.071732 1.819 70.073799 1.046 70.076462 0.378 70.07901 0.237 71.048882 2.023 72.067871 0.282 72.080505 1.02 74.023315 0.215 98.059853 0.215 116.070305 0.201 129.102005 0.19 END IONS BEGIN IONS TITLE=CCMSLIB00010146491 PEPMASS=174.124 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=MCE-DRUG NAME=L-NIO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1 INCHIAUX=UYZFAUAYFLEHRC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146491 SCANS=16767 42.033787 1.459 59.060242 22.865 59.06385 0.435 59.065552 0.461 59.067184 0.217 70.064926 100.0 70.069237 1.633 70.071861 1.826 70.073837 0.936 70.076492 0.404 70.079124 0.229 71.048973 1.223 72.080597 2.668 74.023514 0.201 88.075493 0.561 98.059914 0.455 111.091499 0.293 113.107277 0.434 115.08654 0.328 116.070488 21.893999 116.078346 0.353 129.090973 0.128 129.102203 5.299 157.097397 0.451 174.124054 3.127 END IONS BEGIN IONS TITLE=CCMSLIB00010146492 PEPMASS=174.124 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=MCE-DRUG NAME=L-NIO [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1 INCHIAUX=UYZFAUAYFLEHRC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146492 SCANS=16768 42.033772 1.008 59.056396 0.318 59.060169 48.544998 59.063877 0.968 59.065552 1.258 59.0672 0.431 70.064873 100.0 70.069305 2.151 70.071777 2.019 70.073906 0.941 70.079002 0.245 71.048904 0.662 72.080505 3.779 88.075462 0.868 98.059914 0.535 111.091499 1.089 113.107185 1.237 115.086517 1.175 116.070412 90.492996 116.07869 1.33 116.085175 1.054 116.089294 0.769 116.095177 0.327 129.102097 10.535 133.097061 0.261 139.086761 0.215 156.113205 0.74 157.097275 2.334 174.123978 50.514 174.158981 0.376 END IONS BEGIN IONS TITLE=CCMSLIB00010146493 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=MCE-DRUG NAME=Piboserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146493 SCANS=16769 41.038624 0.612 41.137669 0.176 41.139767 0.127 42.033867 0.288 43.010162 0.222 43.017883 0.199 44.049519 1.141 49.291344 0.063 50.018196 0.206 51.022995 0.064 53.038563 0.074 55.017899 0.084 55.054222 0.196 56.049477 0.675 57.06987 1.749 58.065098 0.278 62.015087 0.459 63.022915 13.955 64.018143 0.585 65.038551 1.511 67.054184 0.117 68.049461 0.105 69.069817 0.763 70.065056 0.414 75.022919 0.119 77.038536 0.097 79.054176 0.327 81.033463 0.11 81.057137 0.055 81.069801 0.283 86.096336 0.092 88.018143 0.173 88.030685 0.074 89.034264 0.051 89.038521 51.237999 89.041054 0.813 89.043633 0.105 89.048729 0.078 90.033783 1.029 91.054176 0.588 92.049416 0.403 93.033447 0.439 94.065109 0.062 95.049088 0.188 96.080704 0.418 98.096359 5.284 100.111969 0.296 103.041603 1.029 104.025604 0.13 104.049438 0.115 106.064941 0.055 107.08532 0.263 108.044266 0.059 109.06498 0.182 111.043983 0.265 112.112015 0.324 114.033791 0.069 115.041626 0.194 115.054192 0.201 116.041824 0.103 116.044556 0.277 116.049431 66.917999 116.052208 0.987 116.055626 0.194 116.058388 0.078 116.06118 0.083 117.057228 0.08 117.069771 0.13 118.065048 1.117 119.049118 0.166 120.044373 0.14 121.03968 0.094 124.075668 0.077 125.09623 0.324 128.049438 2.748 129.044693 0.177 129.057251 0.399 130.028702 0.057 130.065079 0.088 131.036575 0.165 132.044342 0.554 134.060028 2.024 139.086517 0.082 141.102158 2.807 143.036575 0.125 143.072983 0.215 144.037628 0.151 144.041016 0.058 144.044357 25.731001 144.046844 0.416 144.050552 0.212 144.052963 0.057 144.08075 0.686 145.064728 0.126 146.059998 0.206 149.04718 0.123 149.712906 0.142 149.716324 0.193 149.71907 0.14 152.143341 0.192 154.065201 0.118 154.158997 3.78 155.060257 0.058 157.052307 0.091 157.075912 0.102 159.031509 0.441 160.039291 0.444 171.031479 0.065 171.185425 0.269 172.010712 0.054 172.020584 0.085 172.02562 0.119 172.028137 0.196 172.030579 0.729 172.039352 98.886002 172.048035 0.656 172.050644 0.268 172.053009 0.099 172.055634 0.103 172.060715 0.061 172.067291 0.367 172.070892 0.055 172.075134 0.618 173.523422 0.175 173.525909 0.155 174.091431 1.46 177.042221 0.448 190.050018 0.989 197.154144 0.18 197.156265 0.128 197.164841 27.118999 197.173416 0.132 197.175568 0.181 197.178497 0.081 197.207016 0.098 200.026855 0.302 200.036362 0.291 200.053253 0.139 200.059692 0.522 200.061874 0.237 200.070679 100.0 200.079239 0.572 200.081772 0.65 200.084869 0.249 200.087524 0.513 200.091003 0.08 200.114716 0.413 370.24881 8.618 END IONS BEGIN IONS TITLE=CCMSLIB00010146494 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=MCE-DRUG NAME=Piboserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146494 SCANS=16770 41.137669 0.29 41.139767 0.21 43.008667 0.208 43.010895 0.212 43.017883 0.327 50.016254 0.154 50.018696 0.241 57.069881 0.245 81.069786 0.275 91.054176 0.243 98.096451 1.198 107.08532 0.433 109.06498 0.301 112.112106 0.251 116.049522 1.24 125.09623 0.533 141.102051 0.539 144.044418 2.3 144.080811 0.199 149.719452 0.168 154.158997 2.468 160.039154 0.251 171.18515 0.231 172.039337 96.300003 172.067291 0.604 172.074478 1.017 173.525726 0.255 174.091431 2.405 190.050034 1.629 197.164841 30.212999 197.207016 0.162 200.026855 0.497 200.036362 0.479 200.070648 100.0 200.087509 0.846 200.114716 0.681 370.24881 14.198 END IONS BEGIN IONS TITLE=CCMSLIB00010146495 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=MCE-DRUG NAME=Piboserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146495 SCANS=16771 41.137669 0.447 41.139767 0.323 43.017956 0.366 50.016254 0.238 50.018574 0.225 91.054237 0.259 107.085388 0.667 109.06498 0.463 125.096237 0.821 149.719452 0.258 154.158997 1.068 172.039337 0.264 174.091461 3.701 197.164795 46.493999 197.207016 0.249 200.070541 100.0 200.087509 1.301 200.114243 0.63 370.248535 21.848 END IONS BEGIN IONS TITLE=CCMSLIB00010146496 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=MCE-DRUG NAME=Piboserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146496 SCANS=16772 43.008667 0.216 43.010895 0.22 43.017906 0.34 57.069881 0.255 81.069786 0.285 91.054138 0.252 98.096451 1.244 112.112106 0.261 116.049522 1.288 141.102051 0.559 144.044418 2.388 144.080811 0.207 154.159027 2.563 160.039154 0.26 172.039337 100.0 172.067291 0.628 172.074478 1.057 173.525726 0.265 190.050034 1.692 197.164871 4.118 200.070633 63.368999 200.114609 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010146497 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=MCE-DRUG NAME=Piboserod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146497 SCANS=16773 43.017776 0.22 50.018768 0.241 107.08522 0.304 125.096222 0.225 154.158875 0.731 171.18515 0.231 172.039459 1.295 174.091309 0.699 197.164917 16.608999 200.026855 0.497 200.036362 0.479 200.07074 100.0 200.115051 0.681 370.250366 2.456 END IONS BEGIN IONS TITLE=CCMSLIB00010146498 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146498 SCANS=16774 43.017746 3.899 52.030746 1.388 64.030838 0.678 65.038559 2.718 67.041641 1.269 75.004066 1.4 75.022903 12.865 77.038551 1.442 79.017845 0.835 79.041618 2.473 79.054207 1.061 80.049431 1.501 81.013443 0.625 83.029137 1.78 86.039848 2.778 92.025665 2.112 95.049057 2.453 96.044373 0.69 99.022881 0.762 101.019722 2.563 104.013077 6.087 104.049446 2.789 105.044701 1.61 106.028687 1.309 107.049103 4.047 113.038483 0.667 114.046471 0.957 115.054192 6.066 116.062027 0.749 117.057274 0.823 120.044357 4.283 122.023605 1.749 123.022942 0.797 124.039322 2.067 125.038513 4.639 126.015022 1.065 126.046379 1.139 127.041634 0.668 127.054192 0.715 128.030609 3.402 128.0495 0.993 128.061844 0.595 129.038422 2.722 131.023849 0.694 132.044785 3.789 133.044754 1.591 140.03418 3.492 140.049438 10.49 141.057281 12.97 142.065125 5.209 143.029205 0.868 143.049164 1.576 143.072968 4.352 144.025558 2.416 145.064774 1.29 146.02121 4.391 146.041183 1.136 146.059998 1.007 148.036804 5.843 149.01973 1.26 149.034561 2.137 149.706604 0.995 149.710083 1.602 149.715805 3.638 149.718506 1.868 149.722778 1.411 149.731964 0.643 150.033875 0.734 151.030182 0.819 151.035385 1.037 152.030518 0.71 152.049469 5.67 153.026031 1.098 153.04483 1.412 153.057251 4.704 154.033691 2.332 154.06514 11.167 155.029099 1.98 155.049072 0.673 155.060333 1.662 155.072891 0.927 158.0401 1.037 158.060104 1.134 162.036148 4.283 163.035309 0.905 163.055374 0.688 164.031738 4.506 164.043182 1.355 165.051163 1.217 168.044464 3.045 168.068298 2.895 169.052292 11.376 169.076111 31.367001 170.040207 1.509 170.060135 19.603001 170.084015 10.5 171.03653 5.489 171.047958 1.574 171.067947 2.599 172.055786 7.902 172.075806 0.843 173.032257 14.842 173.051666 2.664 173.521484 0.707 173.524094 2.1 173.527374 2.041 173.531616 1.283 174.040054 2.068 175.035492 4.139 175.047729 0.644 176.030792 2.778 176.043488 1.825 177.051178 0.765 178.046585 0.646 179.060501 4.34 180.044571 1.783 180.055649 1.154 180.068375 5.611 181.052338 1.031 181.076157 1.193 182.040146 5.968 182.060196 1.703 184.05603 0.774 186.055038 8.688 188.050705 6.869 189.038605 1.546 190.046356 8.955 191.041611 0.983 191.05452 0.676 192.062012 4.651 193.058365 0.649 195.041718 1.059 196.063354 0.883 197.051117 2.456 197.070999 12.183 198.035172 2.312 198.05896 1.017 198.078842 61.852001 199.066711 14.946 200.030777 0.965 200.05072 4.146 202.046371 17.312 203.054245 3.09 204.049561 2.076 204.061905 0.843 207.055511 1.33 209.044724 1.041 209.051025 0.758 210.052658 5.975 210.058945 1.686 211.066727 1.024 212.06839 2.123 217.057388 1.556 218.041428 22.969999 218.065216 2.979 219.049347 1.135 219.073059 7.642 220.057129 8.162 222.052734 6.154 223.060638 4.18 224.055862 0.888 226.054077 1.073 227.061798 5.263 229.05751 1.904 230.041428 2.098 230.065247 9.79 231.049271 5.3 236.05188 2.513 237.063507 1.223 238.04213 0.875 238.047592 100.0 239.079239 2.395 240.063293 6.342 246.06012 2.492 247.068069 10.901 248.051834 0.629 249.063583 2.7 250.047562 26.912001 250.071503 11.11 251.055435 10.005 265.058533 0.818 266.066376 4.352 267.074402 12.438 295.069122 73.136002 313.078094 1.297 400.128143 7.95 END IONS BEGIN IONS TITLE=CCMSLIB00010146499 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146499 SCANS=16775 43.017746 5.331 86.039848 3.798 95.048935 1.969 132.045151 5.181 170.084549 2.32 173.032562 3.304 173.523773 2.678 173.52829 2.791 173.531616 1.755 197.07077 2.794 198.078796 6.8 218.041885 2.245 219.073196 2.65 222.052429 2.429 230.065323 2.301 238.04776 20.611 247.068848 3.522 250.047546 9.957 250.072083 2.752 251.055481 4.406 267.075104 4.929 295.069092 100.0 313.078094 1.774 400.128143 10.87 END IONS BEGIN IONS TITLE=CCMSLIB00010146500 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146500 SCANS=16776 43.017746 25.863001 86.039848 18.427 95.048935 9.555 132.045151 25.136 170.084549 11.254 173.032562 16.028999 173.527924 13.54 197.07077 13.557 198.078796 32.993999 218.041885 10.895 219.073196 12.856 222.052429 11.784 230.065323 11.167 238.04776 100.0 247.068848 17.09 250.047546 48.312 250.072083 13.352 251.055481 21.377001 267.075104 23.917 295.069916 70.084999 END IONS BEGIN IONS TITLE=CCMSLIB00010146501 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146501 SCANS=16777 173.528824 1.931 295.068909 100.0 313.078094 1.774 400.127563 2.725 END IONS BEGIN IONS TITLE=CCMSLIB00010146502 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146502 SCANS=16778 173.523773 5.654 173.531616 3.705 295.069244 100.0 400.128296 22.948999 END IONS BEGIN IONS TITLE=CCMSLIB00010146503 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146503 SCANS=16779 173.527512 40.394001 198.07933 35.613998 238.047684 100.0 250.047424 42.237999 267.075348 31.01 295.069977 62.935001 END IONS BEGIN IONS TITLE=CCMSLIB00010146505 PEPMASS=400.128 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=MCE-DRUG NAME=PAT-1251 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 INCHI=InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 INCHIAUX=ODGXXYXJORZPHE-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146505 SCANS=16781 173.523773 7.886 295.069305 100.0 400.128143 28.927999 END IONS BEGIN IONS TITLE=CCMSLIB00010146506 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146506 SCANS=16782 41.038647 1.937 42.02129 0.575 42.033894 0.224 43.017899 0.143 43.029125 0.817 43.054276 0.226 44.013138 5.423 44.036976 0.106 45.044788 0.233 50.574184 0.381 50.577286 0.361 51.022968 0.65 53.002209 0.334 53.038605 0.804 55.017838 0.153 55.029091 0.579 56.013107 0.517 56.518196 0.105 65.038559 2.547 66.033836 0.168 66.046341 0.17 67.017792 82.026001 67.020302 0.73 67.04158 0.269 67.054207 0.324 68.024269 0.294 68.049438 6.862 69.008286 7.196 69.032387 7.829 69.057266 0.501 69.069778 0.335 70.016151 0.306 70.039963 0.585 70.065086 27.542 70.068802 0.387 71.023956 0.364 77.038544 1.415 78.033798 0.629 79.054192 0.574 80.024284 1.199 80.027794 0.11 80.049477 0.411 81.069847 0.333 82.03994 0.114 82.065155 0.157 90.033775 0.691 91.054214 0.739 92.049431 0.744 93.033516 0.88 93.057274 1.29 94.041306 0.146 94.065025 0.153 95.035103 0.168 95.049095 1.392 96.019173 3.186 96.044266 5.48 97.027031 2.682 98.035004 0.118 102.033737 0.196 103.041603 1.122 104.025635 0.179 104.049423 2.58 105.044678 0.361 105.05722 0.14 107.035172 0.308 107.072792 0.126 108.019226 0.163 108.044388 0.417 108.08075 1.145 110.059723 0.352 111.044197 0.33 115.041481 0.134 115.054207 0.634 117.04467 2.124 117.057266 0.197 118.052498 1.023 118.065002 0.234 119.060318 1.036 120.044327 0.568 123.03009 19.533001 123.034164 0.229 124.037941 0.908 128.036789 0.121 128.061981 0.319 129.016968 0.145 129.044662 1.9 129.06987 1.816 130.039917 1.012 130.052505 1.503 131.060349 0.66 132.068222 0.463 133.039597 0.113 135.055283 0.279 136.037857 0.143 136.062378 0.125 136.069473 0.526 136.075668 100.0 136.07811 0.116 136.081787 0.846 136.085266 0.159 141.044632 0.24 141.06987 3.548 142.052536 0.303 142.077744 2.054 143.047836 0.175 143.060349 0.227 144.055588 22.882 144.062256 0.169 145.039703 0.279 145.063431 0.861 146.071198 0.304 147.055237 0.887 149.705231 0.169 149.708939 0.13 149.712433 0.32 149.71582 0.887 149.718399 0.461 149.720963 0.118 149.723953 0.116 149.726715 0.216 150.033966 0.167 150.041046 25.632 150.046341 0.185 152.062042 0.218 154.039948 0.558 155.047791 1.84 156.055557 3.54 156.080795 0.448 157.039703 0.194 157.063461 5.905 158.047485 0.901 158.071259 0.184 159.055344 0.11 162.066025 0.156 166.040176 0.235 166.06517 0.116 167.047958 2.091 168.05574 0.645 169.05098 0.205 169.064865 0.972 170.035019 0.708 170.058762 0.234 170.072723 1.937 171.066544 14.263 171.070953 0.128 172.050613 1.043 172.074478 1.064 173.034729 0.113 173.05867 0.213 173.515076 0.232 173.521957 0.327 173.524643 0.426 173.526825 0.174 173.529083 0.334 181.050903 0.411 182.035004 0.717 182.058899 1.157 183.042847 5.019 183.066696 1.143 184.075089 2.803 185.058517 0.154 185.08255 3.089 186.066299 0.827 186.077469 0.195 187.061752 0.141 187.075424 0.173 187.085388 0.109 196.075806 3.328 197.045853 0.238 197.05986 2.246 197.069962 0.18 198.029984 0.28 198.077484 13.03 199.061523 0.553 199.085373 2.448 200.069397 1.755 205.076309 0.697 206.060516 0.171 209.046082 0.272 210.053879 2.637 211.062042 1.662 212.056931 0.596 214.072632 0.329 221.071289 0.644 222.055496 0.118 223.086792 0.791 224.071136 0.158 225.041168 0.324 225.064774 0.166 226.059143 0.189 226.06749 0.147 226.07254 38.887001 226.082794 0.243 226.085754 0.194 227.067322 0.128 227.080368 27.145 231.055374 0.15 232.063187 0.168 233.071426 0.339 242.067459 0.495 248.082016 0.566 250.097931 0.157 251.08197 0.141 260.082062 0.175 266.092834 0.124 275.093109 0.147 276.076843 0.347 277.108429 0.158 278.092865 0.112 293.10379 0.368 303.088013 0.752 318.098877 0.16 319.107819 0.301 320.092072 0.238 320.114258 34.900002 320.136261 0.204 321.098297 0.176 360.145691 0.51 362.125885 0.35 372.145111 1.263 387.119354 0.334 389.171967 1.529 390.155945 0.651 396.145996 0.145 415.151215 1.047 439.187927 0.825 455.18277 19.787001 455.220612 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010146507 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146507 SCANS=16783 50.574184 1.091 50.577286 1.034 53.002209 0.956 67.017799 59.657001 67.021278 0.858 68.049446 4.665 69.033424 5.678 69.069778 0.959 70.065086 78.916 70.068802 1.11 79.054199 0.648 80.049515 0.775 91.054245 1.334 93.057304 1.135 96.044357 4.899 108.08078 1.655 110.059723 1.008 111.04435 0.793 118.064964 0.672 123.030136 16.402 136.075623 93.263 142.077896 1.339 149.712311 0.916 150.041046 50.041 157.063629 1.435 170.072723 5.016 173.515076 0.665 173.523254 1.096 173.529083 0.956 183.042725 2.09 184.075012 3.552 185.08284 2.085 196.07576 1.641 197.059921 4.545 198.077881 2.055 199.085541 2.201 200.069336 1.911 210.053894 2.578 211.06221 0.992 226.072571 36.380001 227.080414 47.463001 242.067505 1.268 276.076477 0.771 319.108093 0.862 320.114166 100.0 360.145691 1.46 362.125885 1.003 372.145111 3.618 387.119354 0.956 389.171967 4.38 390.155945 1.866 415.151215 3.0 439.188293 0.665 455.18277 56.695999 455.220612 0.793 END IONS BEGIN IONS TITLE=CCMSLIB00010146508 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146508 SCANS=16784 53.002209 1.211 67.017799 75.596001 67.021278 1.087 68.049454 5.911 69.033424 7.195 69.069778 1.215 70.065094 100.0 70.068802 1.406 79.054199 0.821 80.049515 0.983 91.054237 1.69 93.057335 1.438 96.044342 6.208 108.080811 2.097 111.04435 1.005 118.065041 0.851 123.030128 20.785 136.075668 67.497002 142.077896 1.697 150.041061 63.41 157.063629 1.818 170.0728 6.356 173.529755 1.211 183.042725 2.649 184.075012 4.501 185.08284 2.643 196.07576 2.079 197.060013 5.759 198.077881 2.604 199.085541 2.789 200.069336 2.421 210.053894 3.267 211.06221 1.257 226.072586 46.099998 227.080383 60.144001 242.067505 1.607 276.076477 0.977 319.108093 1.092 320.114227 67.574997 360.14563 1.656 372.145355 1.442 387.119507 1.041 439.188293 0.842 END IONS BEGIN IONS TITLE=CCMSLIB00010146509 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146509 SCANS=16785 50.574184 1.924 50.577286 1.823 70.065117 1.299 136.075455 17.858999 149.712311 1.615 173.523254 1.934 173.528687 1.668 320.114319 16.502001 389.173004 2.538 415.151123 4.444 455.18277 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146510 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146510 SCANS=16786 67.017792 30.384001 68.049438 2.901 69.033432 5.072 70.065071 48.025002 91.054253 0.65 93.057259 0.766 96.044373 3.133 108.080742 1.507 110.059723 1.008 118.06488 0.654 123.030174 1.763 136.075623 93.263 150.041016 17.124001 170.072372 1.092 173.515076 0.665 173.528809 0.936 197.059525 1.058 226.07251 4.077 227.080475 18.612 320.114136 100.0 360.145721 1.46 362.125885 1.003 372.14505 3.618 387.119202 0.956 389.171631 4.38 390.155945 1.866 415.151276 3.0 455.1828 1.134 455.220612 0.793 END IONS BEGIN IONS TITLE=CCMSLIB00010146511 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146511 SCANS=16787 53.002209 1.211 67.017807 75.596001 67.021278 1.087 68.049454 5.911 69.033424 7.195 69.069778 1.215 70.065102 100.0 70.068802 1.406 79.054199 0.821 80.049515 0.983 91.054237 1.69 93.057335 1.438 96.044342 6.208 108.080811 2.097 111.04435 1.005 118.065041 0.851 123.030128 20.785 136.075668 67.497002 142.077896 1.697 150.041061 63.41 157.063629 1.818 170.0728 6.356 173.529755 1.211 183.042725 2.649 184.075012 4.501 185.08284 2.643 196.07576 2.079 197.060013 5.759 198.077881 2.604 199.085541 2.789 200.069336 2.421 210.053894 3.267 211.06221 1.257 226.072556 46.099998 227.080383 60.144001 242.067505 1.607 276.076477 0.977 319.108093 1.092 320.114136 67.574997 360.14563 1.656 372.145355 1.442 387.119507 1.041 END IONS BEGIN IONS TITLE=CCMSLIB00010146512 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146512 SCANS=16788 136.075409 22.834999 173.523254 17.66 320.114288 21.660999 455.184845 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146513 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146513 SCANS=16789 67.017807 30.384001 68.049438 2.901 69.033432 5.072 70.065079 48.025002 91.054253 0.65 93.057259 0.766 96.044373 3.133 108.080742 1.507 110.059723 1.008 118.06488 0.654 123.030174 1.763 136.075623 93.263 150.041016 17.124001 170.072372 1.092 173.515076 0.665 197.059525 1.058 226.07251 4.077 227.080429 18.612 320.114044 100.0 360.145721 1.46 362.125885 1.003 372.14505 3.618 387.119202 0.956 389.171631 4.38 390.155945 1.866 415.151276 3.0 455.1828 1.134 END IONS BEGIN IONS TITLE=CCMSLIB00010146514 PEPMASS=637.375 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=MCE-DRUG NAME=HPPH [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(C)c1c2cc3nc(cc4[nH]c5c(CC(=O)c5c4C)c4nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)C(CC)=C3C INCHI=InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1 INCHIAUX=PVXGCBZIVFCMJK-USOGPTGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146514 SCANS=16790 70.064865 63.831001 149.712006 49.401001 149.716171 53.122002 172.039047 40.584999 173.516617 64.356003 173.518646 82.305 173.527115 100.0 200.070633 87.549004 201.073456 49.294998 637.376343 88.598 END IONS BEGIN IONS TITLE=CCMSLIB00010146515 PEPMASS=637.375 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=MCE-DRUG NAME=HPPH [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(C)c1c2cc3nc(cc4[nH]c5c(CC(=O)c5c4C)c4nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)C(CC)=C3C INCHI=InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1 INCHIAUX=PVXGCBZIVFCMJK-USOGPTGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146515 SCANS=16791 70.064865 66.129997 149.712006 51.18 149.716171 55.035999 172.039047 42.046001 173.516617 66.672997 173.527206 100.0 200.070633 90.702003 201.073456 51.07 END IONS BEGIN IONS TITLE=CCMSLIB00010146516 PEPMASS=637.375 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=MCE-DRUG NAME=HPPH [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(C)c1c2cc3nc(cc4[nH]c5c(CC(=O)c5c4C)c4nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)C(CC)=C3C INCHI=InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1 INCHIAUX=PVXGCBZIVFCMJK-USOGPTGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146516 SCANS=16792 173.518646 82.305 173.527023 100.0 637.376343 88.598 END IONS BEGIN IONS TITLE=CCMSLIB00010146517 PEPMASS=637.375 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=MCE-DRUG NAME=HPPH [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(C)c1c2cc3nc(cc4[nH]c5c(CC(=O)c5c4C)c4nc(cc(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)C(CC)=C3C INCHI=InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1 INCHIAUX=PVXGCBZIVFCMJK-USOGPTGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146517 SCANS=16793 70.064896 84.230003 149.712006 65.188004 200.070465 100.0 201.073456 65.049004 END IONS BEGIN IONS TITLE=CCMSLIB00010146519 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146519 SCANS=16795 41.026115 0.788 41.038673 0.462 42.033901 4.46 42.577309 1.654 42.579716 1.654 44.049503 1.042 51.022976 3.027 52.018242 2.075 52.030827 0.393 53.02602 1.32 53.038631 4.84 54.033871 2.086 55.041664 3.61 55.054253 2.163 56.049492 5.119 57.057354 0.586 59.060307 2.435 65.038589 1.716 66.033836 6.927 67.029053 0.403 67.041664 2.315 67.054199 4.647 68.036911 1.069 68.049438 5.44 69.044731 1.129 69.057274 2.061 69.069748 0.92 70.065071 1.682 77.038559 0.919 78.033836 2.28 78.046387 1.102 79.029068 1.792 79.041641 0.726 79.054268 0.87 80.036873 0.723 80.049461 5.518 81.044754 0.851 81.05722 5.887 81.069756 1.327 82.065048 33.990002 82.070892 0.679 83.060547 0.721 83.072807 3.864 84.031868 0.594 84.080658 4.122 91.054207 2.144 92.036919 1.633 92.049492 0.454 93.044739 7.331 93.057297 0.688 93.069931 0.818 94.046242 0.597 94.052536 14.127 94.065109 3.162 95.049149 4.108 95.060349 24.32 95.072189 1.008 95.085533 1.488 96.044403 2.797 96.068161 7.615 96.080681 5.034 97.076065 0.882 98.096519 1.404 103.054314 0.355 104.049469 0.585 105.044724 1.188 106.052559 4.667 106.065102 0.651 107.060379 14.011 107.072807 0.804 108.060089 0.645 108.068169 13.851 108.08094 1.956 109.063423 18.386999 109.076073 6.159 110.060097 0.375 110.071274 12.059 110.083939 2.699 110.09639 5.386 111.055321 1.819 111.104301 9.172 112.112045 19.745001 117.057259 0.462 118.040009 1.187 118.065147 0.827 119.047867 0.817 119.060379 1.223 120.055489 0.577 120.068214 1.629 120.080856 0.575 121.065109 1.411 121.076027 31.993 121.078407 0.506 122.071281 46.957001 122.073586 0.453 122.083794 23.952 122.086159 0.389 122.093285 0.638 123.079048 10.293 123.091103 1.476 130.06517 1.597 131.060394 1.25 131.072998 0.378 132.055664 0.918 132.068207 1.281 132.08078 0.439 133.063431 1.381 133.07605 3.44 134.065186 0.471 134.071289 73.905998 134.073792 0.418 134.077148 0.525 134.083786 1.629 134.096161 1.731 135.067398 0.644 135.079132 22.032 135.09166 10.957 136.08699 15.698 136.099564 3.943 137.094894 2.714 144.068161 0.348 145.075989 1.113 146.071335 0.818 147.079178 2.672 147.091751 4.984 148.086975 63.766998 148.093857 0.527 148.099121 1.412 148.11203 1.807 149.059662 0.692 149.094849 8.839 149.107468 2.249 149.712845 0.472 149.715363 1.335 149.718048 1.078 150.102692 8.563 150.115189 0.718 159.091736 3.501 160.087006 1.232 160.099899 0.602 161.094788 1.288 161.107468 0.91 162.102707 26.934999 162.115494 2.074 163.110199 0.854 163.123215 5.747 165.13884 0.667 173.519577 0.782 173.523529 1.129 173.527359 1.114 174.102798 1.476 175.110382 0.828 176.118423 95.139999 176.127258 0.452 176.143661 0.931 177.126312 15.477 177.138824 0.369 188.118256 0.587 190.134125 16.346001 190.153412 0.575 204.138199 0.551 204.149811 76.285004 204.172424 0.745 205.157761 5.825 220.144974 1.014 232.181625 0.585 261.123718 2.569 355.177002 16.299999 383.16861 1.44 383.208954 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146520 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146520 SCANS=16796 42.033875 4.449 42.577309 1.654 42.579716 1.654 44.049503 1.042 52.018269 0.917 53.025955 1.32 53.038727 0.921 54.033833 1.189 55.04166 3.61 55.054222 2.163 56.049465 5.119 57.057354 0.586 59.060307 2.435 67.041595 0.937 67.054123 2.396 68.0494 5.44 69.057274 2.061 69.069748 0.92 70.065048 1.682 78.033813 0.588 79.054283 0.87 80.049408 5.518 81.057198 5.887 81.069756 1.327 82.065041 33.990002 82.070892 0.679 83.060547 0.721 83.072807 3.864 84.080658 4.122 91.054153 0.692 93.04467 0.884 93.069931 0.818 94.046242 0.597 94.052521 14.127 94.064987 2.504 95.060318 24.32 95.072189 1.008 95.085541 1.488 96.068161 7.615 96.080681 5.034 97.076073 0.882 98.096519 1.404 106.065018 0.549 107.06031 2.775 107.072807 0.804 108.060089 0.645 108.068153 13.851 108.081001 1.956 109.063423 18.386999 109.07608 6.159 110.071259 12.059 110.083939 2.699 110.09639 5.386 111.104301 9.172 112.112045 19.745001 119.06031 0.786 120.055412 0.577 120.068283 0.633 121.065453 1.411 121.07605 18.111 122.071274 36.394001 122.083755 20.819 122.093285 0.638 123.079048 10.293 123.091103 1.476 133.07605 3.44 134.071289 34.931 134.083649 1.629 134.095688 0.904 135.067398 0.644 135.079147 22.032 135.091614 6.237 136.08699 15.698 136.099564 3.943 137.094894 2.714 145.075928 1.113 147.079575 0.709 147.091858 3.016 148.087006 38.951 148.09874 1.412 149.05957 0.692 149.094849 8.839 149.107681 1.643 150.102676 8.563 150.115189 0.718 159.091705 3.501 160.099899 0.602 161.094604 0.569 161.107468 0.91 162.102707 26.934999 162.115494 2.074 163.110199 0.854 163.123215 5.747 165.13884 0.667 173.519577 0.782 173.5224 1.129 173.527359 1.114 174.102737 1.476 175.109863 0.581 176.1185 46.247002 177.126312 15.477 188.118256 0.587 190.134125 16.346001 190.153412 0.575 204.149933 36.523998 204.172424 0.745 205.157776 5.825 220.144974 1.014 232.181625 0.585 261.123718 2.569 355.177002 16.299999 383.16861 1.44 383.208954 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146521 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146521 SCANS=16797 42.033855 10.447 44.04948 2.448 52.018269 2.154 53.025955 3.099 53.038639 2.067 54.033833 2.792 55.041653 8.477 55.054222 5.078 56.049435 12.021 57.057354 1.375 59.060314 3.993 67.041595 2.2 67.054123 5.625 68.04937 12.773 69.057205 4.839 69.069748 2.159 70.065048 3.949 78.033813 1.382 79.054283 2.043 80.0494 12.957 81.057167 13.823 81.069756 3.116 82.065002 79.815002 83.060539 1.446 83.072777 9.074 84.080605 9.68 91.054153 1.625 93.04467 2.076 93.069939 1.92 94.052483 33.173 94.06488 5.879 95.06028 57.109001 95.072189 2.367 95.085464 3.493 96.0681 14.556 96.080635 11.821 97.075912 2.071 98.096428 3.252 106.065018 1.29 107.060303 6.517 107.072807 1.887 108.060089 1.514 108.068092 32.414001 108.080971 4.593 109.063332 28.083 109.076012 14.463 110.071213 28.316999 110.08403 4.42 110.096298 12.017 111.104256 11.354 112.112 46.365002 119.06031 1.845 120.055412 1.356 120.068283 1.488 121.065453 3.313 121.076004 42.527 122.071236 85.461998 122.083687 48.888 122.093285 1.499 123.079002 24.171 123.090256 1.802 133.076019 8.079 134.071243 82.025002 134.08342 3.824 134.096008 2.124 135.067276 1.338 135.079102 27.455 135.091644 14.647 136.086975 36.861 136.099365 3.678 137.095032 2.126 145.075928 2.613 147.079575 1.664 147.091782 7.082 148.086975 91.466003 148.098709 3.315 149.094757 12.154 149.107574 3.859 150.1026 12.952 150.115295 1.687 159.09166 8.22 161.094604 1.335 161.107498 2.025 162.102646 63.249001 163.123093 10.207 173.522491 2.331 174.102615 3.314 176.118454 100.0 177.126251 10.805 188.118256 1.379 190.134048 23.112 190.153412 1.351 204.149887 46.617001 204.172424 1.75 220.144913 1.641 261.12439 2.29 END IONS BEGIN IONS TITLE=CCMSLIB00010146522 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146522 SCANS=16798 42.577309 1.654 42.579716 1.654 59.060207 2.435 109.0634 0.98 135.07901 1.434 148.087128 0.976 173.527359 1.114 176.118317 2.064 177.12616 1.371 190.134369 0.792 204.149963 4.531 205.158417 1.826 355.177124 15.942 383.16861 1.44 383.208954 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146523 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146523 SCANS=16799 42.033932 3.585 44.049534 1.478 53.038811 1.992 55.041695 2.055 56.049561 3.465 59.060429 4.223 68.049484 5.143 69.057365 3.337 70.065048 3.026 80.049469 2.65 81.057274 5.303 82.065109 46.268002 82.070892 1.468 83.060555 1.56 83.072853 5.722 84.08075 6.116 93.069923 1.259 94.046242 1.29 94.052574 19.552999 94.065155 3.455 95.060379 36.317001 95.085678 1.861 96.068214 16.465 96.080765 7.302 97.076279 1.539 98.096611 3.036 107.060349 1.789 108.068222 29.950001 108.081062 1.757 109.063477 39.757 109.076187 7.848 110.071327 16.059 110.083885 5.837 110.096466 11.647 111.104324 19.834 112.112106 37.508999 121.076111 25.926001 122.07135 47.208 122.083839 34.301998 123.079117 14.215 123.091537 3.191 133.076126 4.05 134.071381 36.506001 134.083893 3.272 134.0952 1.329 135.067505 1.392 135.079178 47.639999 135.091583 9.232 136.087036 19.871 136.09964 8.527 137.094849 5.868 147.091949 5.421 148.087067 60.529999 148.09877 2.646 149.05957 1.496 149.09491 19.113001 149.107788 3.486 150.102737 18.516001 150.115067 1.382 159.091827 3.109 160.099899 1.301 161.107452 1.967 162.102768 41.942001 162.115494 4.486 163.110199 1.847 163.123291 12.426 165.13884 1.441 173.519577 1.692 173.522324 2.442 174.102844 3.193 175.109863 1.257 176.118561 100.0 177.126343 33.466999 190.134155 35.344002 204.149963 78.975998 205.157578 12.595 220.14502 2.193 232.181625 1.265 261.123474 5.554 355.17688 35.245998 383.209473 3.449 END IONS BEGIN IONS TITLE=CCMSLIB00010146524 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146524 SCANS=16800 42.033878 10.447 44.04948 2.448 52.018269 2.154 53.025955 3.099 53.038639 2.067 54.033833 2.792 55.041653 8.477 55.054222 5.078 56.0495 12.021 57.057354 1.375 59.060314 3.993 67.041595 2.2 67.054123 5.625 68.049416 12.773 69.057205 4.839 69.069748 2.159 70.065048 3.949 78.033813 1.382 79.054283 2.043 80.049423 12.957 81.057213 13.823 81.069756 3.116 82.065056 79.815002 83.060539 1.446 83.072876 9.074 84.080658 9.68 91.054153 1.625 93.04467 2.076 93.069939 1.92 94.052528 33.173 94.065033 5.879 95.060326 57.109001 95.072189 2.367 95.085464 3.493 96.068146 14.556 96.080666 11.821 97.075912 2.071 98.096428 3.252 106.065018 1.29 107.060356 6.517 107.072807 1.887 108.060089 1.514 108.068138 32.414001 108.080971 4.593 109.06337 28.083 109.076057 14.463 110.071259 28.316999 110.084137 4.42 110.096352 12.017 111.104301 11.354 112.112038 46.365002 119.06031 1.845 120.055412 1.356 120.068283 1.488 121.065453 3.313 121.07605 42.527 122.071274 85.461998 122.083733 48.888 122.093285 1.499 123.079025 24.171 123.090256 1.802 133.076157 8.079 134.071274 82.025002 134.08342 3.824 134.096008 2.124 135.067276 1.338 135.079132 27.455 135.091644 14.647 136.087006 36.861 136.099365 3.678 137.095032 2.126 145.075928 2.613 147.079575 1.664 147.091736 7.082 148.087006 91.466003 148.098709 3.315 149.094727 12.154 149.107574 3.859 150.102615 12.952 150.115295 1.687 159.091736 8.22 161.094604 1.335 161.107498 2.025 162.102661 63.249001 163.123016 10.207 173.523132 1.653 174.102615 3.314 176.118454 100.0 177.126236 10.805 188.118256 1.379 190.134079 23.112 190.153412 1.351 204.149902 46.617001 204.172424 1.75 220.144913 1.641 261.12439 2.29 END IONS BEGIN IONS TITLE=CCMSLIB00010146525 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146525 SCANS=16801 42.577309 1.654 42.579716 1.654 59.060207 2.435 109.0634 0.98 135.07901 1.434 148.087128 0.976 176.118607 2.064 177.12616 1.371 190.134369 0.792 204.150131 4.531 205.158539 1.826 355.177216 15.942 383.16861 1.44 383.209167 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146526 PEPMASS=383.208 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=MCE-DRUG NAME=Vapendavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146526 SCANS=16802 42.033932 3.585 44.049534 1.478 53.038811 1.992 55.041695 2.055 56.049561 3.465 59.060429 4.223 68.0495 5.143 69.057365 3.337 70.065048 3.026 80.049469 2.65 81.057274 5.303 82.065109 46.268002 82.070892 1.468 83.060555 1.56 83.072899 5.722 84.080795 6.116 93.069923 1.259 94.046242 1.29 94.052589 19.552999 94.065155 3.455 95.060387 36.317001 95.085678 1.861 96.068222 16.465 96.080727 7.302 97.076279 1.539 98.096611 3.036 107.060349 1.789 108.068237 29.950001 108.081062 1.757 109.063484 39.757 109.076172 7.848 110.07132 16.059 110.083847 5.837 110.096474 11.647 111.104332 19.834 112.112114 37.508999 121.076096 25.926001 122.071381 47.208 122.083855 34.301998 123.079155 14.215 123.091537 3.191 133.076126 4.05 134.071396 36.506001 134.083893 3.272 134.0952 1.329 135.067505 1.392 135.079208 47.639999 135.091614 9.232 136.087067 19.871 136.099655 8.527 137.095001 5.868 147.092056 5.421 148.087097 60.529999 148.09877 2.646 149.05957 1.496 149.094925 19.113001 149.107788 3.486 150.102753 18.516001 150.115067 1.382 159.091827 3.109 160.099899 1.301 161.107452 1.967 162.102783 41.942001 162.115494 4.486 163.110199 1.847 163.123337 12.426 165.13884 1.441 173.519577 1.692 174.102844 3.193 175.109863 1.257 176.118576 100.0 177.126373 33.466999 190.134186 35.344002 204.149994 78.975998 205.157639 12.595 220.14502 2.193 232.181625 1.265 261.123657 5.554 355.17688 35.245998 383.209473 3.449 END IONS BEGIN IONS TITLE=CCMSLIB00010146527 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146527 SCANS=16803 41.038677 0.336 50.015194 0.187 51.02301 0.404 52.018242 0.373 53.038654 0.21 55.017902 0.086 55.054253 3.601 56.049503 13.872 56.051609 0.086 56.763988 0.052 57.033527 0.151 57.057358 0.376 58.065125 0.058 61.007324 0.158 62.015148 1.567 63.022961 11.241 64.018204 1.228 65.038605 12.938 72.983963 0.556 74.015129 0.476 74.060066 0.389 74.930885 0.054 75.022964 1.522 76.030777 0.425 77.002228 0.052 77.038605 0.701 78.04644 0.334 81.033546 0.066 85.007324 0.053 86.015106 0.273 87.022964 1.085 88.030762 0.222 89.038612 18.139 89.041115 0.248 90.033867 5.435 90.037117 0.05 91.017967 0.049 91.041672 0.075 91.054276 7.189 91.057518 0.053 92.0495 0.057 95.049179 0.591 98.01516 0.741 98.999634 0.957 99.010384 0.374 99.022995 0.431 100.018204 1.361 100.030777 0.248 102.033882 0.146 102.04644 1.318 103.041611 0.054 103.054298 0.064 105.044769 0.119 108.044418 0.225 108.984032 0.068 110.015182 0.154 111.022995 0.158 113.038612 0.185 114.046494 0.397 115.049515 0.371 115.051666 0.131 115.054291 75.389999 115.056496 1.273 115.058823 0.708 115.061798 0.151 115.068748 0.061 116.057594 0.073 116.062195 0.099 117.069923 0.082 118.028809 2.97 119.036736 0.054 119.049194 0.053 119.999557 0.132 120.044426 0.325 121.007355 0.233 122.01519 0.805 123.023003 0.281 124.030838 0.139 125.015251 0.109 125.038666 0.267 126.010567 0.634 126.046478 0.827 127.054298 0.816 128.0495 0.06 128.062134 2.938 129.010269 0.172 129.069946 1.313 130.0401 0.43 135.99498 0.141 136.039413 0.153 137.015411 0.057 138.010605 0.423 138.994583 0.094 139.005722 0.097 139.054367 1.624 140.062225 0.434 141.05983 0.086 141.063538 0.46 141.066345 0.179 141.069931 100.0 141.072311 1.977 141.076065 0.919 141.080124 0.138 141.083664 0.058 142.077789 0.483 143.085831 0.062 145.064926 1.214 146.034973 0.372 149.038727 0.268 149.702835 0.075 149.70575 0.08 149.710968 0.121 149.713684 0.11 149.716263 0.238 149.718857 0.103 149.722229 0.1 149.726624 0.099 149.733093 0.053 150.046539 2.85 151.054367 0.57 152.062164 5.294 152.065903 0.054 153.010345 0.055 153.069962 5.952 153.073669 0.056 153.995804 0.102 153.998093 0.245 154.005493 35.058998 154.012924 0.238 154.077805 1.561 154.989532 0.859 155.060501 0.553 155.078201 0.103 155.085648 14.271 155.093094 0.083 162.046646 0.075 163.054382 0.203 164.00119 0.677 164.026321 0.195 164.062271 0.129 165.010574 0.054 165.070145 0.334 166.005661 0.219 167.025986 0.078 167.085754 0.189 168.02121 0.072 168.093597 0.19 172.016129 0.187 173.521881 0.176 173.525345 0.178 173.529602 0.111 173.531754 0.114 180.021225 0.32 182.036957 0.155 183.098267 0.12 183.117065 8.41 184.016266 0.319 192.021271 0.177 209.047897 4.264 210.031906 0.283 227.032181 0.116 227.045151 0.151 227.047897 0.132 227.058502 23.716999 227.069138 0.097 227.07164 0.148 409.168335 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010146528 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146528 SCANS=16804 55.054066 5.299 56.049332 22.573 141.069916 83.362999 154.005447 21.195999 155.085602 7.938 173.521149 1.787 173.529602 1.128 173.531754 1.155 183.098267 1.222 183.117096 46.286999 209.047821 6.306 227.032181 1.176 227.05867 100.0 409.168335 4.962 END IONS BEGIN IONS TITLE=CCMSLIB00010146529 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146529 SCANS=16805 55.054066 6.356 56.049313 27.077999 141.069931 100.0 154.005463 25.426001 155.085617 9.523 173.521225 1.886 173.531754 1.386 183.117462 4.41 227.057877 1.331 END IONS BEGIN IONS TITLE=CCMSLIB00010146530 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146530 SCANS=16806 56.049377 10.231 141.069824 23.597 154.005356 4.88 155.085571 2.601 173.521088 2.269 183.098267 1.552 183.116959 58.756001 209.047852 8.005 227.058609 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146531 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146531 SCANS=16807 141.070129 3.839 173.529602 1.128 183.117203 42.837002 209.047729 2.637 227.032181 1.176 227.058731 100.0 409.168335 4.962 END IONS BEGIN IONS TITLE=CCMSLIB00010146532 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146532 SCANS=16808 55.05407 6.338 56.049324 27.077999 141.069946 100.0 154.005493 25.426001 155.085663 9.523 173.521225 1.886 183.117462 4.41 END IONS BEGIN IONS TITLE=CCMSLIB00010146533 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146533 SCANS=16809 56.049328 10.231 141.069794 23.597 154.00531 4.88 155.085602 2.601 183.098267 1.552 183.116974 58.756001 209.047882 8.005 227.058701 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146534 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146534 SCANS=16810 141.070129 3.839 183.117249 42.837002 209.047729 2.637 227.058731 100.0 409.168518 4.962 END IONS BEGIN IONS TITLE=CCMSLIB00010146535 PEPMASS=432.084 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=MCE-DRUG NAME=BTZ043 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 INCHIAUX=GTUIRORNXIOHQR-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146535 SCANS=16811 43.017788 0.782 43.028954 3.403 45.033405 0.786 48.010376 0.613 53.038372 0.991 55.017647 1.914 55.028843 5.595 55.054047 25.625 55.057236 0.914 57.03334 7.549 59.048908 7.658 65.038513 0.76 67.054176 1.794 69.069633 0.726 75.044075 0.48 79.054199 0.794 81.069717 1.451 83.048805 100.0 83.054733 2.419 83.057556 2.207 83.060387 1.068 85.064575 1.294 91.054214 1.785 95.049118 0.614 95.08535 4.522 103.054192 0.337 104.062042 0.653 107.084908 0.994 113.095749 0.657 119.085388 5.6 123.080223 7.06 135.080322 0.673 141.090668 18.325001 149.016937 0.449 149.710495 0.264 149.712662 0.551 149.715195 1.496 149.718079 0.922 149.722763 0.261 149.72728 0.345 173.52179 0.435 173.525177 0.96 173.526581 0.914 190.987564 0.696 191.001099 0.325 199.995667 0.545 204.980011 1.118 218.011429 1.858 218.983673 0.624 219.980377 0.77 220.975632 0.599 230.011749 1.265 245.980377 0.587 246.007187 7.102 247.963272 0.849 249.978287 3.802 250.002274 0.312 258.007446 1.655 264.989197 1.745 274.972565 0.785 276.989349 3.104 277.997314 0.575 292.000549 7.94 304.000336 6.951 374.042786 1.164 432.083954 27.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010146536 PEPMASS=432.084 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=MCE-DRUG NAME=BTZ043 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 INCHIAUX=GTUIRORNXIOHQR-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146536 SCANS=16812 43.017662 0.782 43.028908 3.403 45.033325 0.786 48.010376 0.613 53.038269 0.991 55.017612 1.914 55.028843 5.595 55.053986 25.625 55.057236 0.914 57.033237 7.549 59.048878 7.658 65.038391 0.606 67.053932 0.744 69.069557 0.726 81.06942 0.782 83.048759 100.0 83.054733 2.419 83.057556 2.207 83.060387 1.068 85.064415 1.294 95.085167 4.522 107.084908 0.994 113.095749 0.657 119.085159 2.686 123.079994 7.06 135.080322 0.673 141.090652 18.325001 173.526581 0.914 190.987564 0.696 199.995667 0.545 204.980011 1.118 218.010391 1.858 218.983673 0.624 219.980377 0.77 220.975632 0.599 230.011749 1.265 245.980377 0.587 246.007202 7.102 247.963272 0.849 249.978287 3.802 258.007446 1.655 264.989197 1.745 274.972565 0.785 276.989349 3.104 277.997314 0.575 292.00058 7.94 304.000336 6.951 374.042786 1.164 432.083954 27.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010146537 PEPMASS=432.084 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=MCE-DRUG NAME=BTZ043 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 INCHIAUX=GTUIRORNXIOHQR-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146537 SCANS=16813 43.017662 0.782 43.028908 3.403 53.038269 0.991 55.017612 1.914 55.028843 5.595 55.053986 25.625 55.057236 0.914 57.033249 1.086 59.048882 7.658 65.038391 0.606 67.053947 0.712 83.048767 100.0 83.054718 2.419 83.057602 2.207 83.060379 1.068 95.085396 0.536 107.084908 0.994 119.085152 2.136 190.987564 0.696 199.995667 0.545 204.980011 1.118 218.010391 1.858 218.983673 0.624 219.980377 0.77 220.975632 0.599 230.011749 1.265 245.980377 0.587 246.007202 7.102 247.963272 0.849 249.978287 3.802 258.007446 1.655 264.989197 1.745 274.972565 0.785 276.989349 3.104 277.997314 0.575 292.00061 7.94 304.000336 6.951 END IONS BEGIN IONS TITLE=CCMSLIB00010146538 PEPMASS=432.084 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=MCE-DRUG NAME=BTZ043 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 INCHIAUX=GTUIRORNXIOHQR-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146538 SCANS=16814 48.010376 1.652 55.05389 1.832 57.033222 13.864 59.048836 2.391 83.048729 100.0 83.054703 2.188 83.057556 2.421 85.064507 2.035 95.085114 7.075 119.085129 7.244 123.079971 13.493 141.090607 36.759998 173.526581 2.465 292.000641 3.841 374.042877 2.048 432.083893 75.134003 END IONS BEGIN IONS TITLE=CCMSLIB00010146539 PEPMASS=432.084 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=MCE-DRUG NAME=BTZ043 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1 INCHIAUX=GTUIRORNXIOHQR-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146539 SCANS=16815 45.033325 1.155 55.053997 1.414 57.033249 11.1 59.048885 2.634 67.053925 1.094 69.069557 1.068 81.06942 1.151 83.048759 100.0 83.054764 3.243 83.05748 2.211 83.060387 1.318 85.064362 1.903 95.085167 6.649 113.095749 0.966 119.08519 3.904 123.080009 10.382 135.080322 0.99 141.090683 26.948 292.000397 3.228 374.042725 1.711 432.084106 19.181 END IONS BEGIN IONS TITLE=CCMSLIB00010146540 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146540 SCANS=16816 40.018265 0.107 41.026104 1.831 41.038666 0.201 42.033924 0.92 44.049572 1.178 45.033596 0.181 54.033897 0.268 55.041679 0.096 56.049538 16.629 56.051605 0.069 57.057419 0.06 58.065174 0.231 68.049492 0.065 70.065147 9.185 71.073021 0.077 72.044418 0.133 72.080788 4.044 82.06517 0.14 84.080826 0.197 85.052216 0.143 86.059975 0.255 98.060135 0.105 98.096519 0.15 100.065422 0.054 100.070732 0.086 100.075699 63.804001 100.078712 0.889 100.082535 0.343 100.087021 0.269 100.090652 0.195 128.098282 0.122 128.101379 0.422 128.106995 100.0 128.109528 1.295 128.112549 0.758 128.116058 0.914 128.118912 0.066 128.124054 0.453 128.128998 0.476 128.135345 0.158 173.517883 0.162 173.519974 0.219 173.522095 0.246 486.171906 0.771 END IONS BEGIN IONS TITLE=CCMSLIB00010146541 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146541 SCANS=16817 56.049335 0.909 70.064934 1.35 72.08046 0.603 86.059738 0.265 100.075447 32.973 100.08287 0.586 100.087074 0.46 100.090652 0.333 128.106888 100.0 128.116074 1.56 128.1241 0.773 128.128998 0.813 128.135345 0.27 173.517883 0.276 173.519974 0.374 173.522095 0.419 486.171906 1.315 END IONS BEGIN IONS TITLE=CCMSLIB00010146542 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146542 SCANS=16818 56.049335 1.541 70.064934 2.288 72.08046 1.022 86.059738 0.45 100.075432 55.894001 100.08287 0.993 100.087074 0.779 100.090652 0.564 128.106812 100.0 128.116592 1.458 128.1241 1.311 128.128677 0.842 173.522095 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010146543 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146543 SCANS=16819 100.075584 3.297 128.106934 100.0 128.115875 1.56 128.12915 0.813 128.135361 0.27 173.517883 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010146544 PEPMASS=486.17 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=MCE-DRUG NAME=Canertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) INCHIAUX=OMZCMEYTWSXEPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146544 SCANS=16820 100.075539 1.031 128.106888 100.0 128.115982 1.588 128.129044 0.825 128.135315 0.275 173.519974 0.437 486.171906 1.537 END IONS BEGIN IONS TITLE=CCMSLIB00010146550 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146550 SCANS=16826 40.018345 0.069 40.030846 0.121 41.026127 0.649 41.038677 0.144 42.033886 0.784 43.017921 0.106 50.015198 0.824 51.023003 7.584 52.018265 0.302 52.030819 1.198 53.002285 0.109 53.038628 2.523 54.010101 0.199 54.03392 0.183 55.01791 0.198 55.041695 0.085 55.054295 0.136 56.049534 0.224 56.964703 2.516 60.481239 0.168 62.989819 0.67 63.022984 0.132 63.997635 1.892 64.018219 0.194 64.030815 0.05 65.036522 0.059 65.038589 46.925999 65.040733 0.465 66.033859 0.479 66.046371 10.034 66.049522 0.128 67.041611 3.133 67.992958 0.261 68.049416 0.414 68.982506 0.238 69.486443 1.261 74.975281 0.163 76.018188 0.757 76.998184 2.441 77.003532 0.103 77.026054 0.202 77.987801 0.428 78.033836 7.252 78.035881 0.148 78.491676 3.537 79.021118 0.412 79.041626 0.499 80.049461 6.745 80.051559 0.109 81.057304 0.674 83.049217 0.098 86.003448 7.639 86.009102 0.121 86.504784 0.136 86.993156 0.181 87.497009 1.389 90.03392 0.063 90.482964 0.285 91.041656 0.133 92.046036 0.058 92.0495 13.294 92.052307 0.181 93.057259 37.231998 93.060036 0.539 93.063316 0.577 93.067886 0.429 93.070793 0.351 94.065155 0.263 95.00238 0.107 95.008766 3.643 95.036644 0.052 96.044418 8.093 96.047318 0.102 96.502357 0.234 97.511391 0.202 97.994911 0.179 99.488174 2.071 103.029114 0.482 104.014046 0.231 104.036949 0.121 105.04467 0.197 106.516853 0.077 106.999924 1.34 107.989388 0.14 108.04438 1.75 108.493408 7.711 108.500908 0.128 108.99456 0.257 109.052216 0.415 110.053055 0.074 110.055626 0.278 110.057861 0.052 110.060081 51.605999 110.064079 0.571 110.065842 0.164 110.068764 0.069 112.064354 0.115 116.005226 7.793 116.013222 0.127 116.506371 0.266 117.498749 3.549 117.508636 0.11 117.999893 0.114 118.05265 0.179 119.039604 0.06 119.04425 0.087 119.050713 0.114 119.055389 0.513 119.057823 0.079 119.060417 100.0 119.063332 1.669 119.065948 0.736 119.068459 0.663 119.07267 0.089 119.075676 0.302 119.080246 0.337 119.082611 0.054 119.086021 0.125 120.001472 0.188 120.068222 7.507 120.076653 0.12 121.039749 0.72 125.010544 1.55 126.054909 0.211 127.513229 0.19 137.046326 0.25 137.070984 40.470001 137.080338 0.752 137.090027 0.286 137.09584 0.303 137.102921 0.137 149.714661 0.099 149.717255 0.084 173.523987 0.065 END IONS BEGIN IONS TITLE=CCMSLIB00010146551 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146551 SCANS=16827 42.033791 1.09 51.022881 1.232 52.030697 0.58 56.96468 6.217 60.481216 0.416 62.989761 1.657 63.997612 4.675 65.03846 6.945 66.046265 14.977 66.050392 0.315 67.041504 5.682 67.992973 0.644 68.049347 1.023 68.982475 0.589 69.486435 3.117 74.97525 0.402 76.998161 6.032 77.003532 0.254 77.987785 1.058 78.033699 3.494 78.491669 8.74 79.021072 1.019 79.041512 0.874 80.049332 0.54 86.003426 18.875999 86.009102 0.3 86.504784 0.337 87.496979 3.432 90.482964 0.703 92.049377 10.46 93.057175 85.940002 93.063385 1.425 93.067886 1.06 93.070793 0.868 95.00238 0.264 95.008728 9.001 96.044273 6.154 97.511391 0.5 97.994911 0.443 99.488174 5.117 103.029228 0.303 104.013977 0.571 105.044579 0.488 106.999924 3.312 107.989388 0.346 108.044319 4.324 108.493408 19.052999 108.500908 0.315 108.99456 0.636 109.052124 0.384 110.059967 18.99 116.005226 19.257 116.013222 0.314 116.506371 0.657 117.498734 8.771 117.508636 0.273 117.999893 0.282 119.050552 0.281 119.060341 92.619003 119.068359 1.639 119.075798 0.746 119.080307 0.833 119.086021 0.31 120.001472 0.465 120.068207 18.549 120.076653 0.297 121.039795 0.427 125.010544 3.83 126.05484 0.521 127.513229 0.47 137.046326 0.617 137.070984 100.0 137.080338 1.859 137.090027 0.706 137.09584 0.749 137.102921 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010146552 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146552 SCANS=16828 42.033791 1.268 51.022881 1.434 52.030697 0.675 56.96468 7.234 60.481216 0.484 62.989761 1.928 63.997612 5.44 65.03846 8.082 66.046265 17.427 66.050392 0.367 67.041504 6.612 67.992882 0.547 68.049377 0.422 68.982475 0.685 69.486397 3.627 74.975143 0.467 76.998123 6.749 77.003532 0.296 77.987785 1.231 78.033699 4.066 78.491661 10.17 79.021065 1.08 79.041512 1.017 80.049362 0.376 86.003418 20.436001 86.009087 0.314 87.496979 3.993 92.049362 12.171 93.057175 100.0 93.063347 1.658 93.067902 1.233 93.070923 1.01 95.00238 0.307 95.008713 5.615 96.044266 7.161 97.511482 0.35 103.029228 0.352 105.044579 0.568 108.044289 1.976 110.059959 22.096001 119.050552 0.327 119.060333 34.980999 119.068024 0.698 120.068573 0.308 121.039795 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010146553 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146553 SCANS=16829 56.96471 1.061 67.993034 0.696 68.049324 1.104 69.486732 0.436 74.97541 0.304 76.998161 6.513 78.491798 0.415 79.021065 1.1 80.049316 0.583 86.003433 20.379999 86.009109 0.323 86.504784 0.363 90.482964 0.759 92.049583 0.757 93.057182 56.355 93.063454 0.851 93.067871 0.793 93.070557 0.507 95.008736 9.718 96.044327 1.295 97.511337 0.539 99.488167 5.525 104.013977 0.617 106.99987 1.47 108.044327 4.669 108.493408 18.697001 108.501144 0.305 108.994705 0.582 109.052124 0.414 110.059982 4.564 116.005234 3.279 117.498741 7.719 117.508636 0.294 119.060326 100.0 119.068626 1.77 119.075798 0.805 119.080353 0.899 119.086021 0.334 120.001495 0.455 120.068192 20.027 120.076653 0.321 125.010529 0.698 126.05484 0.562 137.046387 0.408 137.070969 47.422001 137.08049 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010146554 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146554 SCANS=16830 56.964611 0.384 68.049393 0.257 76.99839 1.031 79.021118 0.451 86.003441 4.191 90.482956 0.272 93.057205 14.137 95.008713 2.892 96.044235 0.272 97.994911 0.443 99.488174 3.11 106.999947 3.312 107.989388 0.346 108.044319 1.416 108.493408 19.052999 108.500702 0.315 108.994431 0.636 110.060005 1.21 116.005219 19.257 116.013222 0.314 116.506371 0.657 117.498734 8.771 117.999893 0.282 119.060364 44.348999 119.068069 0.767 119.0802 0.358 120.001457 0.465 120.068214 17.525 125.010544 3.83 127.513229 0.47 137.04628 0.617 137.070984 100.0 137.080276 1.859 137.090027 0.706 137.09584 0.749 137.102921 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010146555 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146555 SCANS=16831 42.033791 1.268 51.022884 1.434 52.030697 0.675 56.964687 5.075 60.481133 0.484 62.989765 1.16 63.997627 3.721 65.038475 8.082 66.046272 17.427 66.050392 0.367 67.041519 6.612 67.992851 0.4 68.049438 0.422 68.982529 0.541 69.486427 2.59 76.998154 3.404 77.987732 0.752 78.033707 4.066 78.491699 6.007 79.021072 0.817 79.041512 1.017 80.049362 0.376 86.003441 12.489 87.497002 2.796 92.04937 12.171 93.057182 100.0 93.063332 1.658 93.067902 1.233 93.070923 1.01 95.008728 4.463 96.044296 7.161 103.029228 0.352 105.044579 0.568 108.044334 1.976 110.059975 22.096001 119.060349 34.980999 119.068024 0.698 120.068573 0.308 121.039795 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010146556 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146556 SCANS=16832 56.96471 0.961 68.049309 1.104 76.998199 1.274 78.491837 0.415 79.021049 1.1 80.049316 0.583 86.003426 11.039 92.049583 0.757 93.057182 56.355 93.063454 0.851 93.067871 0.793 93.070557 0.507 95.008736 9.718 96.044304 1.295 99.488335 1.116 104.013977 0.617 108.044319 4.669 108.493416 12.115 108.994797 0.476 109.052124 0.414 110.059959 4.564 116.005249 2.87 117.498756 7.719 117.508636 0.294 119.060326 100.0 119.068642 1.77 119.075798 0.805 119.080376 0.899 119.086021 0.334 120.001717 0.337 120.068192 20.027 120.076653 0.321 125.010529 0.698 126.054779 0.562 137.046387 0.408 137.070969 47.422001 137.080429 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010146557 PEPMASS=137.071 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=MCE-DRUG NAME=pralidoxime (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[n+]1ccccc1/C=N/O INCHI=InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 INCHIAUX=JBKPUQTUERUYQE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146557 SCANS=16833 68.049423 0.257 76.998291 0.79 79.021141 0.441 86.003464 2.819 93.05722 14.137 95.008743 1.309 96.044235 0.272 97.99501 0.351 99.488197 3.11 106.999931 3.312 108.044365 1.416 108.493454 13.802 108.994583 0.506 110.060028 1.21 116.005272 12.504 116.506393 0.657 117.498779 3.663 119.060402 44.348999 119.067963 0.767 119.0802 0.358 120.068253 17.525 125.010681 1.539 127.513397 0.312 137.046188 0.617 137.071014 100.0 137.080292 1.859 137.090027 0.706 137.09584 0.749 137.102921 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010146558 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146558 SCANS=16834 40.779461 0.788 50.015141 0.347 51.02298 10.906 53.03862 0.76 63.02298 1.549 65.038681 0.455 72.021591 0.252 74.015137 0.328 75.022964 2.044 76.030807 0.291 77.038582 8.728 78.046448 0.255 86.015175 0.306 87.022972 2.534 88.018272 0.315 89.038651 0.343 90.04644 0.314 91.054298 0.492 92.049606 0.7 95.049156 10.264 98.015144 0.478 99.023018 0.239 101.038612 0.504 102.033905 0.541 102.046509 0.452 103.054276 2.164 104.0495 36.16 104.053574 0.35 104.933502 0.308 105.033607 0.259 105.044762 1.878 105.057343 7.239 110.015106 0.486 111.02298 2.516 112.01825 0.337 113.038666 0.542 114.046501 2.549 115.054352 1.283 119.049225 0.572 120.044456 1.888 122.015152 0.472 123.023117 0.238 127.04171 0.584 128.049561 4.56 129.0336 0.677 129.044769 1.033 129.057388 0.758 130.028885 1.091 130.040131 0.799 130.065247 1.015 131.049103 0.309 132.057068 0.815 133.052261 33.403 133.054794 0.51 133.058182 0.288 134.015137 0.597 135.023026 1.606 136.018372 0.371 137.038666 0.397 138.033936 2.219 140.049576 3.71 141.057358 4.769 146.060196 0.983 149.038712 0.275 149.703201 0.242 149.710083 0.53 149.713501 0.319 149.715775 1.375 149.718262 0.585 149.720184 0.513 149.726822 0.371 150.046448 0.969 151.054413 0.292 152.062119 0.234 153.044876 0.424 154.029144 0.24 155.060455 2.379 156.044479 6.122 157.052475 0.383 158.015244 0.608 158.060242 0.514 159.02301 0.308 161.038727 2.752 162.046616 0.58 163.054398 1.59 164.049652 0.872 165.044922 7.963 165.070129 0.586 167.036835 0.914 169.052383 2.436 169.065094 0.529 170.060303 2.017 173.522415 0.716 173.525345 0.735 173.531433 0.467 174.055222 0.265 175.054413 0.508 176.062241 0.937 177.070099 0.691 178.065369 0.941 178.078018 0.666 179.073151 0.763 181.039764 0.302 182.047714 0.945 183.055588 2.75 184.039581 0.676 185.038834 1.951 186.034042 0.482 186.046555 0.914 186.055099 0.267 187.041855 0.299 187.054443 10.517 187.063202 0.445 188.049698 4.755 188.062347 0.985 189.045059 0.295 189.057571 0.634 189.070099 2.684 190.065308 1.828 191.073151 0.277 193.039932 2.008 193.065231 0.458 194.09671 0.339 195.055496 1.86 196.075745 0.313 198.046631 0.316 199.054565 0.357 200.062332 0.254 201.057541 0.978 201.065979 0.251 202.065536 0.996 203.060638 0.357 203.073196 1.523 204.081116 6.609 205.065125 0.929 205.076355 2.464 205.088867 0.553 206.084183 1.014 206.096664 0.244 207.08075 0.314 210.034149 0.867 210.042725 1.093 211.041916 1.802 211.050522 28.919001 212.04982 14.871 213.045074 0.413 213.057617 5.524 214.053253 0.462 214.060974 0.498 214.065491 33.071999 215.060745 2.74 215.073334 2.013 216.068619 1.481 216.081146 4.586 217.076523 0.541 217.088974 1.997 218.073334 0.282 218.078079 0.611 218.084183 0.5 220.076019 0.431 222.091721 9.838 229.076431 1.856 230.060226 0.912 230.084229 1.741 231.092072 15.802 232.076035 2.204 232.09993 3.111 233.071289 0.642 233.083893 1.503 234.079147 5.709 239.060715 1.984 240.068542 2.382 241.076401 21.827 242.060379 1.964 242.084213 5.573 243.068237 3.569 243.092239 2.044 244.07576 1.519 244.09993 4.709 245.071472 0.84 246.078766 0.353 246.091248 0.303 247.086746 0.347 257.071655 0.385 258.079071 2.075 259.086884 13.765 260.070984 1.226 260.088379 0.226 260.094696 23.417 261.078766 0.607 268.063538 2.419 269.071381 7.908 270.055511 0.355 270.079437 4.478 271.063232 0.241 271.087189 3.861 272.071167 0.535 287.045135 0.549 287.08197 62.452999 288.070587 0.616 288.089783 100.0 288.104492 0.731 288.108673 0.531 367.007751 38.103001 END IONS BEGIN IONS TITLE=CCMSLIB00010146559 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146559 SCANS=16835 40.779461 1.424 104.0495 3.043 105.057274 2.962 115.054375 2.318 128.049728 0.964 129.057465 0.943 130.065155 0.95 133.052185 60.349998 140.049561 1.924 141.057327 3.958 156.045105 1.067 158.06041 0.821 169.052383 3.659 170.060303 3.644 173.52536 1.305 173.531433 0.844 183.056076 1.076 187.06369 0.804 195.055389 2.545 204.081375 1.941 205.065186 1.35 211.050629 20.110001 214.065765 1.874 215.073334 2.387 216.081299 1.506 217.088715 1.902 218.078079 1.104 222.091843 17.775 229.076752 2.305 230.060226 1.647 231.092194 12.753 232.100281 5.621 233.084076 2.715 234.079361 9.235 241.076477 3.63 242.084259 10.068 243.068298 6.448 243.092819 3.693 244.075317 2.745 244.10022 8.508 245.072083 1.291 259.087006 15.71 260.09494 19.371 269.071594 3.558 270.079529 8.091 271.087463 6.975 287.045135 0.993 287.082458 60.379002 288.09024 100.0 367.007751 68.842003 END IONS BEGIN IONS TITLE=CCMSLIB00010146560 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146560 SCANS=16836 104.0495 5.039 105.057274 4.905 115.054375 3.84 128.049728 1.597 129.057465 1.563 130.065155 1.574 133.052246 99.952003 140.049561 3.186 141.057327 6.556 156.045105 1.767 158.06041 1.359 169.052338 6.061 170.060272 6.036 173.531433 1.398 183.056076 1.782 187.06369 1.332 195.055267 4.216 204.081375 3.215 205.065186 2.236 211.050659 33.306999 214.065765 3.104 215.073334 3.954 216.081299 2.494 217.088715 3.151 218.078079 1.828 222.091827 29.438999 229.076752 3.818 230.060226 2.728 231.092148 21.121 232.100372 9.309 233.084076 4.497 234.0793 15.295 241.07637 6.012 242.084244 16.674999 243.0681 10.68 243.092819 6.117 244.075317 4.547 244.100296 14.091 245.072083 2.138 259.086884 26.018999 260.09494 32.082001 269.071533 5.893 270.079468 12.506 271.087372 11.552 287.082397 100.0 288.090271 33.576 END IONS BEGIN IONS TITLE=CCMSLIB00010146561 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146561 SCANS=16837 40.779461 2.069 288.089752 11.005 367.007568 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146562 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146562 SCANS=16838 133.052063 25.532 169.052475 1.638 170.060333 3.326 173.52536 1.305 195.055511 2.443 211.050568 15.309 222.091858 10.732 231.092468 2.499 232.099991 1.699 234.079727 1.504 241.076889 0.956 242.08432 3.051 243.068848 2.372 244.100128 6.151 259.087311 7.304 260.094971 14.19 269.071747 1.043 270.07959 8.091 271.087585 4.998 287.045135 0.993 287.08255 39.651001 288.090271 100.0 367.008667 11.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146563 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146563 SCANS=16839 104.049614 5.039 105.057335 4.905 115.054375 3.84 128.049728 1.597 129.057465 1.563 130.065155 1.574 133.052383 99.952003 140.049561 3.186 141.05748 6.556 156.045105 1.767 158.06041 1.359 169.052383 6.061 170.060364 6.036 173.531433 1.398 183.056076 1.782 187.06369 1.332 195.055725 4.216 204.081375 3.215 205.065186 2.236 211.050812 33.306999 214.065765 3.104 215.073334 3.954 216.081299 2.494 217.088715 3.151 218.078079 1.828 222.092041 29.438999 229.076904 3.818 230.060226 2.728 231.092361 21.121 232.100479 9.309 233.084076 4.497 234.079437 15.295 241.076843 6.012 242.084427 16.674999 243.068283 10.68 243.09288 6.117 244.07547 4.547 244.100479 14.091 245.072083 2.138 259.087128 26.018999 260.095123 32.082001 269.071655 5.893 270.079803 12.506 271.087616 11.552 287.08252 100.0 288.090424 33.576 END IONS BEGIN IONS TITLE=CCMSLIB00010146564 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146564 SCANS=16840 40.779461 2.069 288.089905 11.005 367.007599 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146565 PEPMASS=367.008 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=MCE-DRUG NAME=TCS PIM-1 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O INCHI=InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) INCHIAUX=SVSYJTYGPLVUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146565 SCANS=16841 133.052139 25.532 169.052475 1.638 170.060333 3.326 195.055511 2.443 211.05069 15.309 222.091995 10.732 231.092468 2.499 232.099991 1.699 234.079727 1.504 241.076889 0.956 242.08432 3.051 243.068848 2.372 244.10025 6.151 259.087311 7.304 260.095093 14.19 269.071747 1.043 270.079803 8.091 271.087524 4.998 287.045135 0.993 287.082703 39.651001 288.090393 100.0 367.00885 11.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146566 PEPMASS=600.087 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=MCE-DRUG NAME=Tarloxotinib [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ INCHIAUX=MUJMYVFVAWFUJL-SNAWJCMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146566 SCANS=16842 41.038677 2.393 42.033913 21.399 44.049549 2.761 46.222065 2.199 52.018223 2.064 53.01347 2.402 54.033844 12.055 55.017883 1.494 55.041595 22.033001 55.054276 1.734 56.049507 21.628 58.028652 26.641001 58.064976 16.091999 66.033798 1.541 67.029037 1.749 67.041656 5.454 68.036758 6.119 68.049461 2.774 69.033493 5.349 70.065102 2.369 79.029053 1.915 80.049484 1.121 81.044617 13.734 82.052467 6.22 82.06501 28.798 83.023895 4.535 84.080681 13.644 93.044708 4.866 94.052589 2.485 94.065018 14.467 95.060387 1.634 96.068199 5.641 97.039688 1.374 105.044617 8.96 109.039574 14.154 109.076088 1.12 110.034836 4.708 110.047394 5.475 111.067535 2.587 112.075432 75.788002 119.060585 2.203 123.079193 1.738 127.018242 10.314 129.044937 2.145 131.060196 2.712 138.102463 54.499001 140.04509 100.0 140.058578 2.211 141.053436 1.721 146.071442 2.153 149.71344 1.63 149.715942 8.469 149.718338 2.864 156.055618 9.215 158.055542 3.993 158.071442 5.867 171.066772 18.459999 173.082489 4.762 173.52066 4.692 173.524216 5.362 173.527237 1.145 173.533203 2.901 174.066513 2.436 183.066635 27.889 184.051315 2.767 184.074524 7.971 186.066437 2.309 198.077591 25.542 201.077515 2.956 205.936722 4.769 211.061554 11.619 234.098404 9.858 254.036606 6.581 297.986816 2.366 308.07074 8.722 336.065155 3.922 385.98172 7.661 387.996521 7.998 415.925812 2.232 415.991211 86.361 END IONS BEGIN IONS TITLE=CCMSLIB00010146567 PEPMASS=600.087 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=MCE-DRUG NAME=Tarloxotinib [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ INCHIAUX=MUJMYVFVAWFUJL-SNAWJCMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146567 SCANS=16843 46.222065 2.199 54.033752 4.391 55.041492 22.033001 56.049377 3.01 58.028553 26.641001 58.064827 16.091999 68.036652 6.119 81.044502 11.675 82.052368 4.997 82.064804 16.375999 83.023773 3.428 84.080513 8.765 94.064774 6.007 105.044579 8.96 109.039444 14.154 110.034775 4.708 110.047272 5.183 111.067535 2.587 112.075241 75.788002 119.060585 2.203 127.018242 10.314 129.044937 2.145 131.060196 2.712 138.102219 33.271999 140.045044 100.0 140.058578 2.211 146.071442 2.153 149.7173 2.147 156.055618 9.215 158.055542 3.993 158.071442 5.867 171.066772 18.459999 173.082489 4.762 173.520493 4.692 173.533203 2.901 174.066513 2.436 183.066635 27.889 184.051315 2.767 184.074524 7.971 186.066437 2.309 198.077591 25.542 201.077515 2.956 205.936722 4.769 211.061554 11.619 234.098358 9.858 254.036606 6.581 297.986816 2.366 308.07074 8.722 336.065155 3.922 385.98172 7.661 387.996521 7.998 415.925812 2.232 415.991211 86.361 END IONS BEGIN IONS TITLE=CCMSLIB00010146568 PEPMASS=600.087 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=MCE-DRUG NAME=Tarloxotinib [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ INCHIAUX=MUJMYVFVAWFUJL-SNAWJCMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146568 SCANS=16844 46.222084 2.894 58.0648 19.551001 112.075211 100.0 138.102142 35.259998 140.044998 60.436001 149.7173 2.833 158.055237 3.993 234.098251 13.007 415.991272 99.712997 END IONS BEGIN IONS TITLE=CCMSLIB00010146569 PEPMASS=600.087 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=MCE-DRUG NAME=Tarloxotinib [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ INCHIAUX=MUJMYVFVAWFUJL-SNAWJCMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146569 SCANS=16845 54.033752 15.743 55.041523 79.003998 56.049377 10.793 58.028595 95.528 58.064949 16.055 68.036652 21.940001 81.044502 41.863998 82.052368 17.916 82.06488 58.719002 83.023773 12.291 84.080551 31.43 94.064896 21.539 105.044579 32.126999 109.039444 50.750999 110.034775 16.882 110.047447 16.676001 112.0755 43.115002 119.060585 7.9 127.018242 36.980999 129.044937 7.691 131.060196 9.724 138.102554 58.855999 140.045364 46.028999 146.071442 7.719 156.055618 33.041 158.071442 21.035999 171.066772 66.191002 173.082489 17.073999 173.520493 16.825001 174.066513 8.733 183.066635 100.0 184.051315 9.922 184.074524 28.580999 186.066437 8.279 198.077591 91.584 201.077515 10.599 205.936722 17.1 211.061554 41.662998 254.036606 23.599001 297.986816 8.484 308.07074 31.275 336.065155 14.064 385.98172 27.471001 387.996521 28.677 415.991638 15.634 END IONS BEGIN IONS TITLE=CCMSLIB00010146570 PEPMASS=600.087 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=MCE-DRUG NAME=Tarloxotinib [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1 INCHI=InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ INCHIAUX=MUJMYVFVAWFUJL-SNAWJCMRSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146570 SCANS=16846 46.222046 2.199 55.041363 4.83 58.028435 9.607 58.064819 16.091999 82.064651 8.008 84.08046 6.202 94.064613 4.565 110.047119 5.183 111.067535 2.587 112.075233 65.311996 138.102127 33.271999 140.045013 100.0 140.058578 2.211 158.055786 3.993 173.533203 2.901 234.09848 9.185 415.925812 2.232 415.99115 86.361 END IONS BEGIN IONS TITLE=CCMSLIB00010146571 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146571 SCANS=16847 59.028885 3.761 65.038445 2.378 67.05407 31.884001 68.049301 100.0 69.069687 28.132999 70.02858 4.543 80.049385 3.058 86.059898 13.855 86.096214 17.908001 87.023788 6.467 92.049446 1.919 96.044357 3.222 106.046295 2.585 112.075623 25.573999 114.034996 16.358999 130.086288 7.999 134.041229 18.524 140.04953 4.454 149.707138 1.914 149.710449 3.657 149.715118 14.262 149.71788 1.892 149.719284 6.665 149.723328 3.3 149.726822 1.956 149.730194 1.471 167.060608 6.658 168.068085 2.51 173.08876 5.297 173.514832 4.205 173.520126 8.243 173.522049 8.398 173.525146 9.525 173.527084 8.922 173.529221 7.548 173.5327 3.607 181.077621 3.467 184.061737 3.45 185.052185 2.347 185.071243 37.978001 187.066803 7.272 195.055573 7.611 196.133545 14.857 201.084 7.806 203.061844 12.153 213.066391 10.962 215.062012 33.588001 229.078568 5.136 233.072647 7.161 235.068283 5.689 262.0979 4.36 684.268799 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146572 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146572 SCANS=16848 59.028885 3.761 65.038445 2.378 67.05407 31.884001 68.049301 100.0 69.069687 28.132999 70.02858 4.543 80.049385 3.058 86.059898 13.855 86.096214 17.908001 87.023788 6.467 96.044357 3.222 106.046295 2.585 112.075623 25.573999 114.034996 16.358999 130.086288 7.999 134.041229 18.524 140.04953 4.454 149.721237 2.646 167.060608 6.658 168.068085 2.51 173.08876 5.297 173.514832 4.205 173.520126 8.243 173.527145 8.922 173.529221 7.548 173.5327 3.607 181.077621 3.467 184.061737 3.45 185.052185 2.347 185.071243 37.978001 187.066803 7.272 195.055618 7.611 196.133545 14.857 201.084 7.806 203.061844 12.153 213.066391 10.962 215.062073 33.588001 229.078568 5.136 233.072647 7.161 235.068298 5.689 262.0979 4.36 684.268799 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146573 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146573 SCANS=16849 59.028885 3.761 65.038445 2.378 67.05407 31.884001 68.049301 100.0 69.069687 28.132999 70.02858 4.543 80.049385 3.058 86.059898 13.855 86.096214 17.908001 87.023788 6.467 96.044357 3.222 106.046295 2.585 112.075623 25.573999 114.034996 16.358999 130.086288 7.999 134.041229 18.524 140.04953 4.454 149.721237 2.646 167.060608 6.658 168.068085 2.51 173.08876 5.297 173.531693 3.224 181.077621 3.467 184.061737 3.45 185.052185 2.347 185.071243 37.978001 187.066803 7.272 195.055618 7.611 196.133438 14.857 201.084 7.806 203.061844 12.153 213.066391 10.962 215.062073 33.588001 229.078232 3.711 235.068314 5.689 262.0979 4.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146574 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146574 SCANS=16850 173.51445 26.264 173.520126 51.486 173.527756 54.344002 173.5336 22.528 215.062088 100.0 684.268799 22.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010146575 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146575 SCANS=16851 173.51535 20.57 173.52655 58.883999 173.529221 49.813 196.133835 34.755001 215.062057 100.0 229.078812 33.897999 233.072647 47.256001 235.068268 27.434999 END IONS BEGIN IONS TITLE=CCMSLIB00010146576 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146576 SCANS=16852 59.028885 3.761 65.038445 2.378 67.05407 31.884001 68.049294 100.0 69.069687 28.132999 70.02858 4.543 80.049385 3.058 86.059914 13.855 86.096222 17.908001 87.023788 6.467 96.044357 3.222 106.046295 2.585 112.075623 25.573999 114.034966 16.358999 130.086212 7.999 134.041183 18.524 140.04953 4.454 167.060608 6.658 168.068085 2.51 173.08876 5.297 173.531693 3.224 181.077621 3.467 184.061737 3.45 185.052185 2.347 185.071198 37.978001 187.066803 7.272 195.055618 7.611 196.133514 14.857 201.084 7.806 203.061707 12.153 213.066391 10.962 215.061966 33.588001 229.078232 3.711 235.068314 5.689 262.0979 4.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146577 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146577 SCANS=16853 173.51445 26.264 173.5336 22.528 215.062088 100.0 684.268799 22.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010146578 PEPMASS=839.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glecaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O INCHI=InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 INCHIAUX=MLSQGNCUYAMAHD-ITNVBOSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146578 SCANS=16854 173.51535 20.57 196.133835 34.755001 215.062103 100.0 229.078812 33.897999 233.072647 47.256001 235.068268 27.434999 END IONS BEGIN IONS TITLE=CCMSLIB00010146582 PEPMASS=230.059 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=MCE-DRUG NAME=lamivudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 INCHIAUX=JTEGQNOMFQHVDC-NKWVEPMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146582 SCANS=16858 40.018276 5.774 42.03392 6.221 43.029163 0.866 44.013184 0.564 44.979294 1.018 45.033463 0.13 46.994915 0.216 52.018234 12.419 61.010521 0.337 62.018444 0.073 67.029083 8.427 67.031204 0.085 68.013092 6.773 69.008369 0.307 69.044693 10.558 69.046944 0.114 69.049194 0.076 71.023964 0.685 73.010452 1.001 74.989639 0.094 85.039734 0.05 94.039993 5.927 95.020393 0.151 95.023987 37.382999 95.026772 0.512 95.030479 0.096 101.005455 0.316 112.026558 0.04 112.03199 0.203 112.040726 0.041 112.043365 0.123 112.045952 0.412 112.050484 100.0 112.054909 1.012 112.058075 0.805 112.061554 0.069 112.064491 0.443 112.068535 0.4 112.074257 0.171 112.079094 0.089 149.715805 0.119 173.52803 0.078 230.059967 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010146583 PEPMASS=230.059 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=MCE-DRUG NAME=lamivudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 INCHIAUX=JTEGQNOMFQHVDC-NKWVEPMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146583 SCANS=16859 40.018265 0.237 42.033779 0.895 44.979271 2.258 45.033463 0.288 46.994915 0.48 52.018089 0.661 61.010521 0.748 62.018444 0.162 67.028862 0.858 68.012894 0.733 69.04451 6.033 69.049194 0.169 71.023682 0.298 73.010437 2.222 74.989639 0.21 94.039803 2.153 95.023811 15.53 95.031326 0.206 101.005424 0.7 112.03199 0.45 112.050323 100.0 112.058113 1.787 112.064491 0.983 112.068535 0.887 112.073837 0.379 112.079094 0.198 149.715805 0.263 173.52803 0.173 230.059967 1.058 END IONS BEGIN IONS TITLE=CCMSLIB00010146584 PEPMASS=230.059 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=MCE-DRUG NAME=lamivudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 INCHIAUX=JTEGQNOMFQHVDC-NKWVEPMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146584 SCANS=16860 73.010429 0.241 95.024216 0.179 101.005478 0.733 112.032036 0.471 112.050293 100.0 112.058228 1.788 112.064369 0.999 112.068596 0.89 112.073692 0.396 112.079094 0.207 149.715805 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010146585 PEPMASS=230.059 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=MCE-DRUG NAME=lamivudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 INCHIAUX=JTEGQNOMFQHVDC-NKWVEPMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146585 SCANS=16861 40.018265 0.375 42.033779 1.415 44.979271 3.57 45.033463 0.456 46.994915 0.758 52.018089 1.045 61.010521 1.183 62.018444 0.256 67.028862 1.357 68.012894 1.159 69.04451 9.538 69.049194 0.267 71.023682 0.471 73.010437 3.512 74.989639 0.331 94.039803 3.404 95.023804 24.552 95.031326 0.325 101.005371 0.489 112.050369 100.0 112.057808 1.776 112.064651 1.026 112.068542 0.843 112.073784 0.364 173.52803 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010146586 PEPMASS=230.059 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=MCE-DRUG NAME=lamivudine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 INCHIAUX=JTEGQNOMFQHVDC-NKWVEPMBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146586 SCANS=16862 101.005394 0.542 112.031937 0.402 112.050331 100.0 112.058189 1.787 112.064514 0.983 112.068474 0.887 112.07402 0.363 230.059967 1.058 END IONS BEGIN IONS TITLE=CCMSLIB00010146587 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146587 SCANS=16863 41.038643 1.236 43.054249 0.921 44.049561 0.221 50.015163 0.462 51.022999 3.119 56.049446 13.485 58.065033 1.818 62.015163 0.639 63.022953 16.110001 65.038597 28.438999 72.080635 12.17 74.015114 0.506 74.059937 8.574 75.022942 2.066 76.030762 0.243 77.038589 0.765 79.054214 0.385 84.08062 0.491 86.015114 0.301 87.022926 1.28 89.038589 26.509001 91.054237 59.965 91.056808 0.854 95.049126 0.845 98.015198 0.311 98.089172 0.447 98.096352 10.055 102.046417 0.564 103.054161 0.641 105.03347 0.238 105.069725 2.357 107.04895 1.878 114.046471 0.49 115.054245 100.0 115.056366 1.891 115.059021 0.882 116.062057 3.982 116.106941 13.702 117.06987 6.543 119.049072 4.944 119.085594 0.426 121.064613 0.966 126.046402 1.593 127.054276 0.475 128.062073 0.521 129.069855 0.359 131.049164 0.44 131.085556 0.607 133.064743 6.373 137.059692 1.072 144.057007 2.989 144.080872 0.233 145.064819 54.066002 145.067291 0.307 145.071503 0.366 149.706726 0.388 149.713531 0.741 149.716064 0.976 149.718613 0.261 149.720612 0.567 149.727997 0.331 149.735168 0.221 151.075302 0.649 155.060379 0.624 159.08046 1.013 161.05954 0.481 162.091324 1.318 163.07547 2.203 173.523453 0.509 173.52597 0.297 177.091125 0.262 187.075272 1.224 193.086075 2.149 204.138794 0.846 219.101822 21.895 254.138916 4.177 278.176178 0.838 296.185944 62.234001 296.264313 0.481 END IONS BEGIN IONS TITLE=CCMSLIB00010146588 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146588 SCANS=16864 41.038506 1.232 43.054157 1.27 56.049381 21.667999 58.065014 2.921 72.080635 19.554001 74.059906 13.777 84.08062 0.788 91.054008 3.879 98.089172 0.718 98.096329 16.157 103.054146 1.03 105.069725 3.788 107.04895 3.018 115.054031 1.688 116.106918 17.823 117.069733 2.337 119.04895 7.944 121.064613 1.552 133.064743 10.24 137.059692 1.723 145.064758 28.625 151.075302 1.042 159.08046 1.42 161.05954 0.774 162.091324 2.118 163.07547 3.54 173.522461 0.692 187.075241 1.966 193.086075 3.453 204.138794 1.36 219.101913 26.999001 254.138901 6.711 278.176178 1.346 296.185944 100.0 296.264313 0.773 END IONS BEGIN IONS TITLE=CCMSLIB00010146589 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146589 SCANS=16865 56.049492 43.990002 58.065125 9.208 72.080696 72.427002 74.05999 51.027 98.089172 2.658 98.09639 59.842999 116.106987 66.015999 119.048988 6.85 133.064896 6.787 145.064804 83.222 159.080597 5.259 161.05954 2.865 162.091522 7.844 163.075516 13.111 187.075394 7.283 193.086121 12.788 204.138855 5.036 219.101959 100.0 254.138931 19.826 278.176422 3.904 296.186066 93.027 END IONS BEGIN IONS TITLE=CCMSLIB00010146590 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146590 SCANS=16866 41.038506 4.305 43.054157 4.435 56.049328 75.695 58.064968 10.205 72.080536 24.945999 74.059776 33.284 84.08062 2.754 91.054008 13.553 98.096123 7.586 103.054146 3.6 105.069725 13.232 107.04895 10.544 115.054031 5.897 116.106651 5.326 117.069733 8.164 119.048958 27.750999 121.064613 5.423 133.064697 35.772999 137.059692 6.02 145.064713 100.0 151.075302 3.642 159.080154 2.542 162.091019 3.371 163.075562 4.729 END IONS BEGIN IONS TITLE=CCMSLIB00010146591 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146591 SCANS=16867 56.049496 2.754 72.080635 7.985 74.060043 3.763 98.096306 6.707 116.106865 10.959 145.064667 5.698 162.091278 0.985 163.075333 1.014 187.074951 1.074 193.085785 1.15 204.138687 0.807 219.101822 17.004999 254.138885 6.711 278.175964 1.346 296.185913 100.0 296.264313 0.773 END IONS BEGIN IONS TITLE=CCMSLIB00010146592 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146592 SCANS=16868 56.049324 66.614998 58.064884 8.685 72.080544 47.317001 74.059807 40.672001 98.096222 28.027 116.106834 26.469 119.048904 26.413 133.064865 14.963 145.064774 100.0 159.080521 5.829 162.091232 8.068 163.075333 10.762 173.522461 5.5 193.086349 5.817 219.102188 19.077 END IONS BEGIN IONS TITLE=CCMSLIB00010146593 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146593 SCANS=16869 41.038506 4.305 43.054157 4.435 56.049324 75.695 58.064953 10.205 72.080528 24.945999 74.059784 33.284 84.08062 2.754 91.054001 13.553 98.096085 7.586 103.054146 3.6 105.06971 13.232 107.048935 10.544 115.054031 5.897 116.106651 5.326 117.069656 8.164 119.048935 27.750999 121.064613 5.423 133.064636 35.772999 137.059662 6.02 145.064682 100.0 151.075302 3.642 159.080154 2.542 162.091019 3.371 163.075562 4.729 END IONS BEGIN IONS TITLE=CCMSLIB00010146594 PEPMASS=296.186 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=MCE-DRUG NAME=ESMOLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146594 SCANS=16870 56.049496 2.754 72.080704 7.985 74.060043 3.763 98.09639 6.707 116.106934 10.959 145.064774 5.698 162.091278 0.985 163.075333 1.014 187.074951 1.074 193.085785 1.15 204.138687 0.807 219.101837 17.004999 254.138855 6.711 278.175964 1.346 296.185883 100.0 296.264313 0.773 END IONS BEGIN IONS TITLE=CCMSLIB00010146595 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146595 SCANS=16871 40.018265 0.965 41.038624 0.637 43.029148 0.343 45.04483 0.054 51.022991 0.096 53.997482 0.191 55.029114 3.349 65.013428 7.653 66.021255 0.267 67.029068 5.684 69.033379 0.776 77.013412 0.738 82.03997 1.456 83.023979 0.049 92.024323 12.592 92.027145 0.206 94.039978 0.806 97.02829 3.981 98.98394 0.162 109.05088 1.584 109.053177 0.042 112.050598 0.088 119.030502 0.124 119.03244 0.076 119.035225 19.919001 119.037605 0.3 119.040398 0.179 135.054077 0.067 136.03717 0.235 136.041519 0.062 136.047119 0.092 136.052368 0.062 136.055664 0.626 136.058456 0.056 136.061768 100.0 136.06424 0.887 136.067825 0.837 136.071213 0.787 136.074814 0.085 136.078171 0.063 136.080505 0.331 136.086075 0.334 136.088959 0.045 136.093399 0.131 137.045807 10.028 137.048203 0.127 137.051132 0.071 173.522766 0.122 173.529053 0.091 250.093933 0.11 348.071442 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010146596 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146596 SCANS=16872 41.03849 0.306 69.033279 1.232 97.028244 9.062 98.98394 0.368 119.035118 1.063 136.03717 0.536 136.061707 100.0 136.071136 1.792 136.080505 0.753 136.086075 0.761 136.093399 0.299 137.045761 2.344 173.522766 0.277 173.529053 0.207 250.093933 0.251 348.071442 1.589 END IONS BEGIN IONS TITLE=CCMSLIB00010146597 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146597 SCANS=16873 41.03849 0.382 69.033279 1.537 97.028214 11.305 98.98394 0.459 119.035118 1.327 136.061661 100.0 136.071533 1.524 136.080475 0.931 136.085876 0.773 136.093323 0.356 137.045761 2.925 173.522003 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010146598 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146598 SCANS=16874 97.028282 5.324 136.03717 0.536 136.061707 100.0 136.07103 1.792 136.080521 0.753 136.086105 0.761 136.09346 0.299 173.529053 0.207 250.093933 0.251 END IONS BEGIN IONS TITLE=CCMSLIB00010146599 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146599 SCANS=16875 97.028282 2.071 136.037155 0.503 136.061752 100.0 136.070953 1.824 136.080551 0.708 136.086212 0.76 173.523529 0.294 348.071442 1.688 END IONS BEGIN IONS TITLE=CCMSLIB00010146600 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146600 SCANS=16876 41.038513 0.632 69.033257 1.87 97.028191 11.293 119.035011 1.949 136.061646 100.0 136.071182 1.686 136.080429 0.613 136.086166 0.798 137.045776 2.335 173.521408 0.682 END IONS BEGIN IONS TITLE=CCMSLIB00010146601 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146601 SCANS=16877 97.028206 5.374 136.06163 100.0 136.071243 1.614 136.080353 0.774 136.085907 0.671 173.529053 0.451 END IONS BEGIN IONS TITLE=CCMSLIB00010146602 PEPMASS=348.07 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=MCE-DRUG NAME=5'-adenylic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146602 SCANS=16878 97.028122 1.767 136.061691 100.0 136.071091 1.654 136.080276 0.714 136.086319 0.882 173.523987 0.64 348.071381 2.163 END IONS BEGIN IONS TITLE=CCMSLIB00010146603 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146603 SCANS=16879 40.018257 0.298 41.038654 5.427 43.01791 1.563 43.02914 0.193 43.054298 7.38 50.015175 0.305 51.02298 1.257 53.002102 0.466 55.017849 0.144 55.029118 2.307 62.963024 1.134 65.01342 2.359 67.029068 4.151 68.997124 0.136 69.033394 5.95 71.012733 3.996 71.049088 7.186 77.01342 0.487 80.973564 0.33 82.03997 0.891 92.024307 9.219 94.03997 1.292 97.024818 0.095 97.028336 24.256001 97.031242 0.393 97.035019 0.347 97.039139 0.198 98.984108 11.655 98.987076 0.154 109.05088 0.978 112.050491 0.107 119.032761 0.089 119.035225 15.292 119.037254 0.184 119.040283 0.127 136.055603 0.41 136.061752 100.0 136.064194 1.261 136.066895 1.093 136.070129 0.293 137.045807 6.882 139.07547 0.093 148.999878 0.541 149.707062 0.307 149.71373 0.143 149.715927 0.522 149.722931 0.45 167.01059 0.385 167.070435 0.126 173.522614 0.376 173.52597 0.37 173.527939 0.309 176.994934 11.561 195.005478 6.951 206.058517 0.184 206.092377 0.181 206.103821 35.505001 206.138641 0.2 206.149933 0.272 265.047394 19.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010146604 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146604 SCANS=16880 41.03854 1.055 43.054157 2.403 53.002045 1.312 69.033249 10.919 71.012413 0.665 71.048965 10.289 97.028229 51.396 97.035019 0.978 97.039139 0.557 98.983971 22.684 136.061722 41.77 136.071213 0.591 148.999908 1.012 149.707062 0.864 149.722931 1.266 173.525696 1.043 173.527939 0.869 176.994934 6.836 195.005554 1.849 206.058517 0.518 206.103806 100.0 206.138641 0.564 206.149933 0.765 265.047394 56.118 END IONS BEGIN IONS TITLE=CCMSLIB00010146605 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146605 SCANS=16881 41.03854 2.052 43.054157 4.676 53.002045 2.552 69.033249 21.245001 71.012413 1.293 71.048927 20.018999 97.028198 100.0 97.035019 1.903 97.039139 1.083 98.983955 44.134998 136.061676 81.269997 136.071213 1.15 148.999908 1.968 173.525055 2.03 176.994965 13.3 195.005539 2.929 206.103958 3.186 END IONS BEGIN IONS TITLE=CCMSLIB00010146606 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146606 SCANS=16882 97.028328 1.883 136.062042 2.717 173.527939 0.869 176.994186 0.743 206.058517 0.518 206.103745 100.0 206.138641 0.564 206.149933 0.765 265.047272 56.037998 END IONS BEGIN IONS TITLE=CCMSLIB00010146607 PEPMASS=470.144 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=MCE-DRUG NAME=bucladesine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 INCHIAUX=CJGYSWNGNKCJSB-YVLZZHOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146607 SCANS=16883 71.049469 0.95 97.028465 8.194 98.984497 0.828 136.061981 6.239 149.707062 1.09 149.722931 1.598 173.526428 1.167 176.995102 3.084 195.005554 2.334 206.103897 100.0 265.047546 70.821999 END IONS BEGIN IONS TITLE=CCMSLIB00010146613 PEPMASS=351.132 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=MCE-DRUG NAME=j147 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1 INCHI=InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+ INCHIAUX=HYMZAYGFKNNHDN-SSDVNMTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146613 SCANS=16889 40.030857 0.343 41.038643 0.413 50.015179 0.377 51.022984 12.027 52.030811 0.59 53.038601 1.421 55.017876 1.31 58.960476 0.422 62.018341 0.655 63.022964 0.477 65.038589 4.766 66.046394 16.320999 67.054199 0.507 68.994629 0.404 77.038551 14.812 78.046394 4.83 79.017815 0.336 79.020905 0.763 79.054138 2.436 81.069847 1.145 91.054199 15.841 92.06205 0.515 93.033501 0.434 93.057281 11.774 93.069817 9.0 94.041298 27.205 95.04911 16.684999 102.046471 0.672 103.054184 9.542 104.049461 1.674 105.044708 2.711 105.069794 4.197 106.041328 0.362 107.049133 0.793 109.064751 29.649 109.069138 0.292 117.057251 0.317 118.065155 4.012 119.049126 0.29 119.072868 1.685 120.080544 0.853 121.044899 0.321 121.0522 2.534 121.064751 38.23 121.067108 0.298 123.080269 0.775 128.04953 0.803 129.044724 0.281 130.065155 1.405 131.060471 0.42 131.072708 0.524 132.044342 2.991 136.075607 100.0 136.081787 0.723 136.085541 0.849 138.071564 0.339 141.051163 0.809 146.059952 1.196 146.084015 0.583 147.06781 3.419 147.09166 1.88 148.055771 0.95 148.075623 3.821 149.716522 1.086 153.038467 0.516 168.062149 1.002 173.524399 0.758 180.049347 0.243 181.033524 0.487 188.068298 0.688 195.073059 1.647 196.057037 12.55 200.068237 0.91 215.079453 3.519 216.038956 0.635 216.051117 0.527 216.06337 71.098999 216.069672 0.244 216.073029 0.432 216.075562 0.34 217.071289 1.348 218.079178 1.001 219.092224 0.316 221.107819 0.611 238.122559 0.553 243.074844 0.624 249.102692 0.825 333.122192 0.626 351.132294 5.779 END IONS BEGIN IONS TITLE=CCMSLIB00010146614 PEPMASS=351.132 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=MCE-DRUG NAME=j147 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1 INCHI=InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+ INCHIAUX=HYMZAYGFKNNHDN-SSDVNMTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146614 SCANS=16890 53.038498 0.939 62.018341 1.166 77.038292 2.47 79.020905 1.357 79.05397 4.333 91.054008 15.203 93.069633 12.368 94.041122 7.01 95.048927 14.044 103.054031 7.455 105.044586 2.357 105.069649 6.556 109.064575 23.07 118.065224 1.563 119.072754 2.998 120.080452 1.518 121.064568 41.362999 123.080193 1.379 130.065094 1.788 131.072708 0.932 132.044037 1.284 136.075455 100.0 136.085541 1.511 141.051346 0.988 146.059799 1.572 146.084015 1.037 147.067719 5.789 147.09166 3.345 148.055908 0.763 148.075623 6.798 168.062332 1.391 196.056992 7.545 200.068237 1.619 215.079559 2.537 216.038956 1.129 216.063431 55.527 217.071289 2.398 218.079178 1.78 221.10791 1.086 238.122559 0.983 243.074844 1.111 249.102692 1.468 333.122192 1.114 351.132294 10.282 END IONS BEGIN IONS TITLE=CCMSLIB00010146615 PEPMASS=351.132 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=MCE-DRUG NAME=j147 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1 INCHI=InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+ INCHIAUX=HYMZAYGFKNNHDN-SSDVNMTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146615 SCANS=16891 53.038498 2.269 62.018341 2.819 77.038292 5.972 79.021126 3.177 79.05397 10.477 91.054008 36.754002 93.069641 29.900999 94.041122 16.948 95.048927 33.952999 103.054031 18.021999 105.044586 5.697 105.069702 15.849 109.064606 55.773998 118.065224 3.778 119.072754 7.249 120.080452 3.67 121.064636 100.0 130.065094 4.322 131.072708 2.254 132.044037 3.104 136.075562 46.007999 141.051346 2.389 146.059799 3.799 146.08374 2.508 147.067719 13.997 147.091721 8.087 148.055908 1.844 148.075638 16.434 168.062332 3.363 196.056961 18.242001 216.063522 6.169 221.10791 2.626 249.102692 3.549 END IONS BEGIN IONS TITLE=CCMSLIB00010146616 PEPMASS=351.132 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=MCE-DRUG NAME=j147 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1 INCHI=InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+ INCHIAUX=HYMZAYGFKNNHDN-SSDVNMTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146616 SCANS=16892 79.020744 1.916 93.069572 1.661 105.069527 4.289 109.064453 5.366 121.064499 49.890999 123.080193 1.946 136.075409 100.0 136.085358 1.357 146.08432 1.306 147.067703 4.142 147.091553 2.306 148.075577 3.343 196.057098 3.373 200.068237 2.037 215.079285 2.758 216.038757 1.369 216.063339 65.415001 217.071381 3.113 238.122559 1.388 333.122192 1.573 351.13205 2.71 END IONS BEGIN IONS TITLE=CCMSLIB00010146617 PEPMASS=351.132 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=MCE-DRUG NAME=j147 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1 INCHI=InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+ INCHIAUX=HYMZAYGFKNNHDN-SSDVNMTOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146617 SCANS=16893 79.020844 1.091 109.064445 1.353 121.064529 10.624 136.07547 100.0 136.085663 1.511 200.068237 1.619 215.079773 2.537 216.039139 1.129 216.063507 55.527 217.071198 2.398 218.079178 1.78 243.074844 1.111 351.132324 10.282 END IONS BEGIN IONS TITLE=CCMSLIB00010146618 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146618 SCANS=16894 41.026119 0.123 41.0387 0.083 42.033924 9.877 53.038658 0.26 54.033897 0.096 55.054283 8.303 56.049534 1.692 57.069931 0.162 67.054245 0.193 68.049515 0.115 69.057312 0.117 70.065109 1.385 82.06517 0.224 84.076683 0.163 84.080765 63.299 84.083061 0.824 84.086021 0.508 84.089714 0.4 84.092224 0.211 85.084175 0.06 96.08078 0.078 97.088669 0.065 110.096474 0.098 112.099518 0.07 112.102242 0.08 112.104851 0.139 112.106995 0.437 112.112068 100.0 112.116066 1.03 112.119469 1.119 112.123367 0.103 112.126137 1.037 112.130142 0.755 112.135376 0.28 112.140945 0.197 113.115379 0.078 149.706909 0.111 149.721802 0.249 173.518341 0.166 173.521301 0.18 173.526077 0.176 173.529953 0.138 451.140015 0.113 451.216278 3.115 END IONS BEGIN IONS TITLE=CCMSLIB00010146619 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146619 SCANS=16895 42.033875 0.408 55.054184 0.559 56.049397 0.16 70.064972 0.927 84.080635 29.486 84.086197 0.594 84.089714 0.467 84.092224 0.247 112.111984 100.0 112.119888 1.307 112.126137 1.212 112.130142 0.882 112.135376 0.327 112.140945 0.23 149.706909 0.129 149.721802 0.29 173.518341 0.194 173.521301 0.21 173.526077 0.206 173.529953 0.161 451.140015 0.132 451.216278 3.639 END IONS BEGIN IONS TITLE=CCMSLIB00010146620 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146620 SCANS=16896 42.033875 0.539 55.054184 0.738 56.049397 0.211 70.064972 1.223 84.080627 38.922001 84.086197 0.784 84.089714 0.617 84.092224 0.326 112.111961 100.0 112.119904 1.585 112.126114 1.167 112.130142 0.906 112.135391 0.34 112.140503 0.163 173.521301 0.278 END IONS BEGIN IONS TITLE=CCMSLIB00010146621 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146621 SCANS=16897 84.080681 3.194 112.111984 100.0 112.119888 1.307 112.126122 1.212 112.130112 0.882 112.135399 0.327 112.14109 0.23 173.518799 0.194 173.529953 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010146622 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146622 SCANS=16898 84.080719 1.18 112.112007 100.0 112.119873 1.445 112.126167 1.122 112.13018 0.925 112.135323 0.304 112.14109 0.184 149.706909 0.149 149.721802 0.334 173.517776 0.182 173.526077 0.237 451.140015 0.151 451.216278 4.182 END IONS BEGIN IONS TITLE=CCMSLIB00010146623 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146623 SCANS=16899 42.033875 0.539 55.054184 0.738 56.049397 0.211 70.064972 1.223 84.080627 38.922001 84.086197 0.784 84.089714 0.617 84.092224 0.326 112.111961 100.0 112.119904 1.585 112.126114 1.167 112.130142 0.906 112.135391 0.34 112.140503 0.163 173.520493 0.262 END IONS BEGIN IONS TITLE=CCMSLIB00010146624 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146624 SCANS=16900 84.080681 3.194 112.111984 100.0 112.119888 1.307 112.126122 1.212 112.130112 0.882 112.135399 0.327 112.14109 0.23 173.529953 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010146625 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cediranib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146625 SCANS=16901 84.080719 1.18 112.112007 100.0 112.119873 1.445 112.126167 1.122 112.13018 0.925 112.135323 0.304 112.14109 0.184 173.517776 0.182 451.140015 0.151 451.216278 4.182 END IONS BEGIN IONS TITLE=CCMSLIB00010146626 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146626 SCANS=16902 41.038731 0.224 42.033981 0.183 42.776245 0.055 43.054398 0.04 44.04961 7.447 46.532085 0.233 46.784111 0.121 50.015217 0.202 50.036049 0.088 51.023037 0.35 52.018303 0.052 53.038715 0.212 55.054375 0.76 56.049702 0.077 57.290642 0.214 57.294273 0.2 58.065239 0.111 61.010838 0.122 62.015163 0.343 63.022984 4.792 64.018272 0.065 64.030846 0.073 65.038635 3.988 67.054329 0.267 69.069969 0.377 74.01516 0.518 75.023003 0.761 76.030823 0.347 77.038658 2.03 78.03389 0.087 78.046478 0.61 79.054352 1.88 80.049637 0.108 81.070015 0.317 86.015175 0.209 87.023003 0.657 88.018364 0.057 88.030846 0.444 89.038643 6.9 90.033897 0.06 90.046471 0.66 91.054321 12.146 91.057251 0.209 92.049583 0.074 93.057449 0.303 93.070015 0.365 94.065346 0.109 95.049255 1.914 96.04451 0.057 98.01519 0.299 99.023003 0.175 100.030807 0.097 101.038704 0.268 102.046516 1.906 103.041786 0.098 103.054337 1.248 104.049629 0.234 104.062225 0.047 105.044884 0.337 105.057526 0.056 105.070061 0.81 106.065323 2.929 107.073143 4.054 108.080963 0.445 109.064957 0.187 110.015259 0.058 110.060272 0.049 111.023041 0.112 113.038689 0.793 114.033943 0.11 114.046509 0.454 115.041756 0.047 115.046776 0.039 115.0495 0.146 115.054344 24.874001 115.056938 0.306 115.059273 0.189 116.049606 0.955 116.062157 3.528 117.057434 2.229 117.070015 1.918 118.065331 1.497 119.049278 0.51 119.073135 0.083 119.085793 0.047 119.999687 0.046 120.044495 0.038 120.075943 0.046 120.080994 5.921 120.083092 0.04 121.007355 0.08 121.088799 0.186 122.015228 0.481 123.023048 0.185 124.030891 0.067 125.038696 0.108 126.046524 1.104 127.054359 1.062 128.049622 1.729 128.062195 2.965 129.044861 0.469 129.057449 2.707 129.070038 3.632 130.040146 0.055 130.065338 7.52 130.07106 0.044 130.077866 0.269 131.073181 2.493 131.085663 0.347 132.057098 0.055 132.081009 3.596 133.088928 0.14 134.060196 0.288 134.096649 0.611 137.038727 0.039 138.0466 0.046 139.054382 3.48 140.049622 1.427 140.062225 0.737 141.057465 0.875 141.070084 1.423 142.061951 0.043 142.065338 6.506 142.068039 0.077 142.077866 0.292 143.062683 0.04 143.066452 0.134 143.070694 0.23 143.073151 20.805 143.075806 0.104 143.07959 0.154 143.08168 0.062 143.085678 0.749 144.060959 0.053 144.066483 0.063 144.070267 0.135 144.074219 0.507 144.078461 0.9 144.080963 72.875 144.087219 0.562 144.089752 0.18 144.093201 0.178 144.099136 0.044 144.107941 0.217 145.064957 1.647 145.076187 0.193 145.078613 0.092 145.081985 0.058 145.088821 8.43 145.095459 0.046 145.101074 0.163 146.060211 0.411 146.084015 0.143 146.09671 1.138 149.038727 0.124 149.708023 0.072 149.714035 0.125 149.716187 0.154 149.724243 0.075 150.046585 1.166 150.951385 0.129 151.054428 0.344 152.049683 0.131 152.062241 3.264 153.057449 0.191 153.070084 0.825 154.061493 0.034 154.065292 3.29 154.069046 0.039 154.077957 0.557 155.060547 0.342 155.073135 1.011 155.085739 0.24 156.073456 0.089 156.078079 0.225 156.080994 12.118 156.088562 0.069 157.078964 0.044 157.081177 0.173 157.08606 0.3 157.088837 26.843 157.096375 0.187 157.101196 0.247 158.081955 0.098 158.085846 0.096 158.088882 0.197 158.09375 0.169 158.096649 29.367001 158.100739 0.05 158.104156 0.21 158.106277 0.061 158.108978 0.09 159.080826 0.042 159.104477 1.196 159.117218 0.151 160.075928 0.214 161.038605 0.046 161.107727 1.31 162.047134 0.043 163.054428 0.227 164.049728 0.069 164.062286 0.155 165.057556 0.071 165.070145 0.576 166.065369 4.026 167.073196 4.909 167.085983 0.054 168.081055 1.625 169.065094 0.085 169.088898 0.376 169.101669 0.531 170.088104 0.07 170.093643 0.145 170.096725 9.569 170.10524 0.078 170.109299 0.038 171.080795 0.052 171.092102 0.105 171.096436 0.116 171.104568 23.98 171.113281 0.177 171.115631 0.074 172.112442 5.435 173.523331 0.078 173.525375 0.07 173.528229 0.088 176.062439 0.061 177.057602 0.059 180.08107 0.087 181.088989 0.049 182.097 0.711 183.104645 0.11 184.112534 3.085 185.120331 3.936 186.089005 0.295 186.097916 0.274 186.106659 0.088 186.109634 0.079 186.114273 0.736 186.11821 0.623 186.120407 0.61 186.128113 99.167999 186.137741 0.635 186.140808 0.225 186.143539 0.096 186.146439 0.07 186.149002 0.059 186.152084 0.041 186.159622 0.179 186.167221 0.253 187.096725 0.162 187.10524 0.171 187.114197 0.042 187.120728 0.278 187.123093 0.146 187.125961 0.345 187.128067 0.315 187.130814 0.044 187.135941 55.729 187.143814 0.11 187.145828 0.368 187.148697 0.127 191.073608 0.066 192.081619 0.041 193.089005 0.054 194.096848 0.094 196.112686 0.544 197.120514 0.982 198.128311 0.859 199.123199 0.053 200.122986 0.039 200.126617 0.058 200.12944 0.066 200.132706 0.256 200.134811 0.188 200.143723 37.403 200.152359 0.161 200.154602 0.256 200.157837 0.113 210.128098 0.094 212.144089 2.808 213.139191 0.192 214.147202 1.245 229.101196 0.183 229.116394 0.655 229.127975 0.362 229.143372 0.087 229.150787 0.088 229.170486 100.0 229.213211 0.671 229.223709 0.784 229.23941 0.281 229.253525 0.117 229.270645 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146627 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146627 SCANS=16903 41.038792 0.077 42.033978 0.151 44.04961 7.447 55.054382 0.475 56.049789 0.077 57.290642 0.214 57.294273 0.2 58.065239 0.111 61.010838 0.122 67.054352 0.214 69.069946 0.306 79.054329 1.128 81.069992 0.317 91.054382 0.608 93.070091 0.147 94.065361 0.104 95.049324 0.26 105.070122 0.744 106.065346 0.589 107.073151 2.737 108.081017 0.384 109.064911 0.187 115.054703 0.145 117.057518 0.508 117.070076 0.155 118.065384 1.497 120.081009 3.608 128.062546 0.109 129.070053 0.166 130.065384 1.832 131.073227 1.305 131.085266 0.114 132.081024 3.596 133.088974 0.14 134.096756 0.357 141.070068 0.216 142.065613 0.099 142.078018 0.092 143.073288 2.674 143.085815 0.312 144.08107 33.133999 144.107941 0.217 145.078613 0.092 145.088928 4.748 145.100052 0.122 146.084015 0.143 146.096832 0.99 149.712585 0.125 150.951385 0.129 154.065201 0.139 154.078247 0.323 155.073395 0.08 155.085938 0.127 156.081207 1.895 157.088943 8.176 158.081787 0.098 158.085434 0.096 158.096817 11.431 159.104553 0.628 159.117599 0.144 161.107727 1.31 168.081009 0.236 169.088745 0.157 169.10202 0.341 170.096909 2.187 171.092072 0.105 171.104752 9.053 172.112595 4.165 173.528229 0.088 182.097076 0.711 183.104645 0.11 184.11264 2.905 185.120483 1.916 186.089005 0.295 186.097916 0.274 186.113632 0.736 186.128281 42.994999 186.159622 0.179 186.167221 0.253 187.096725 0.162 187.10524 0.171 187.120895 0.278 187.136108 26.073999 196.112747 0.544 197.120514 0.982 198.128357 0.859 200.143997 10.75 212.144089 2.808 213.139191 0.192 214.147202 1.245 229.101196 0.183 229.116394 0.655 229.127975 0.362 229.143372 0.087 229.150787 0.088 229.170486 100.0 229.213211 0.671 229.223709 0.784 229.23941 0.281 229.253525 0.117 229.270645 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146628 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146628 SCANS=16904 41.038792 0.233 42.034 0.455 44.049622 19.544001 55.054367 1.434 56.049789 0.232 58.065239 0.335 67.054352 0.647 69.069969 0.924 79.054321 3.405 81.069992 0.788 91.054375 1.835 93.070091 0.443 94.065361 0.314 95.049324 0.783 105.070091 2.247 106.065338 1.779 107.073135 8.26 108.08107 1.158 109.064911 0.565 115.054703 0.437 117.057518 1.534 117.070076 0.468 118.065369 4.518 120.081009 10.89 128.062546 0.329 129.070053 0.5 130.065399 5.531 131.073196 3.937 131.085266 0.343 132.081009 10.854 133.088974 0.423 134.09668 1.078 141.070068 0.651 142.065613 0.3 142.078018 0.277 143.073257 8.071 143.085663 0.942 144.081055 100.0 144.107941 0.655 145.078613 0.278 145.088882 14.328 145.100052 0.368 146.084091 0.431 146.096756 2.989 154.065201 0.419 154.078262 0.975 155.073395 0.24 155.085938 0.382 156.081161 5.72 157.088928 24.676001 158.082733 0.232 158.096786 34.500999 159.104584 1.894 159.11763 0.435 161.107758 1.414 168.081055 0.712 169.088745 0.473 169.102127 0.853 170.096878 6.601 171.104706 27.322001 172.112579 12.571 182.09697 2.145 183.103973 0.33 184.112564 8.768 185.120468 5.784 186.128265 57.381001 186.16684 0.421 187.136047 40.577999 196.112671 1.643 197.120453 2.178 198.128281 2.593 200.143921 21.697001 212.144226 1.307 213.13916 0.578 214.147141 1.3 229.170746 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010146629 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146629 SCANS=16905 44.049629 1.372 57.290642 0.214 57.294273 0.2 132.080994 0.767 144.081253 0.649 149.712585 0.125 150.951385 0.129 157.088821 0.21 158.096893 0.201 161.107697 0.531 173.528229 0.088 184.112564 0.515 185.120316 0.183 186.128159 21.294001 186.166794 0.144 187.13591 4.038 200.14389 0.976 212.143936 2.677 214.146835 0.328 229.101196 0.183 229.116394 0.655 229.127975 0.362 229.170456 100.0 229.213211 0.671 229.223709 0.784 229.23941 0.281 229.253525 0.117 229.270645 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146630 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146630 SCANS=16906 42.033947 0.233 44.049599 17.320999 55.05442 0.448 61.010838 0.283 69.069878 0.293 79.054344 1.236 81.069992 0.738 91.054466 0.2 105.070175 0.896 106.065361 0.34 107.073189 2.861 108.080948 0.767 118.065407 2.497 120.081024 4.399 130.065384 0.874 131.073318 0.988 132.081055 8.204 134.096924 0.34 143.073425 1.249 143.086182 0.324 144.081116 36.316002 145.088974 9.171 146.083893 0.22 146.097061 0.84 154.078186 0.319 156.081482 0.664 157.088974 11.815 158.081039 0.228 158.085434 0.224 158.096848 14.942 159.104401 0.271 159.117538 0.225 161.107742 3.047 168.080872 0.199 169.101929 0.793 170.097015 1.815 171.092072 0.243 171.104813 12.605 172.112656 3.569 182.09729 0.841 183.105316 0.257 184.112732 6.177 185.12056 1.521 186.089005 0.686 186.097916 0.637 186.113632 1.713 186.128342 100.0 186.159622 0.416 186.167679 0.589 187.096725 0.376 187.10524 0.398 187.120895 0.647 187.136169 60.646 196.112915 0.564 197.120575 2.284 198.128448 1.624 200.144043 25.003 212.144211 6.531 213.139252 0.23 214.147324 2.895 229.143372 0.203 229.150787 0.205 229.170914 13.915 END IONS BEGIN IONS TITLE=CCMSLIB00010146631 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146631 SCANS=16907 41.038792 0.233 42.034 0.455 44.049641 19.544001 44.051434 0.348 55.054367 1.434 56.049789 0.232 58.065239 0.335 67.054352 0.647 69.069969 0.924 79.054344 3.405 81.069992 0.788 91.054375 1.835 93.070091 0.443 94.065361 0.314 95.049324 0.783 105.070091 2.247 106.065338 1.779 107.073158 8.26 108.08107 1.158 109.064911 0.565 115.054703 0.437 117.057518 1.534 117.070076 0.468 118.065399 4.518 120.081032 10.89 128.062546 0.329 129.070053 0.5 130.065399 5.531 131.073227 3.937 131.085266 0.343 132.081039 10.854 133.088974 0.423 134.09668 1.078 141.070068 0.651 142.065613 0.3 142.078018 0.277 143.073288 8.071 143.085663 0.942 144.08107 100.0 144.107941 0.655 145.078613 0.278 145.088898 14.328 145.100052 0.368 146.084091 0.431 146.096756 2.989 154.065201 0.419 154.078262 0.975 155.073395 0.24 155.085938 0.382 156.081192 5.72 157.088943 24.676001 158.096802 34.500999 159.104584 1.894 159.11763 0.435 161.107758 1.414 168.081055 0.712 169.088745 0.473 169.102127 0.853 170.096893 6.601 171.104736 27.322001 172.112579 12.571 182.09697 2.145 183.103973 0.33 184.112595 8.768 185.120483 5.784 186.128281 57.381001 186.16684 0.421 187.136063 40.577999 196.112671 1.643 197.120453 2.178 198.128281 2.593 200.143936 21.697001 212.144226 1.307 213.13916 0.578 214.147141 1.3 229.170746 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010146632 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146632 SCANS=16908 44.049625 1.372 57.290642 0.214 57.294273 0.2 132.080994 0.767 144.081253 0.649 149.712585 0.125 150.951859 0.102 157.088821 0.21 158.096893 0.201 161.107697 0.531 184.112564 0.515 185.120316 0.183 186.128143 21.294001 186.166794 0.144 187.135941 4.038 200.143875 0.976 212.143906 2.677 214.146835 0.328 229.101196 0.183 229.116394 0.655 229.127975 0.362 229.170441 100.0 229.213211 0.671 229.223709 0.784 229.23941 0.281 229.253525 0.117 229.270645 0.117 END IONS BEGIN IONS TITLE=CCMSLIB00010146633 PEPMASS=229.17 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=MCE-DRUG NAME=Vabicaserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 INCHI=InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1 INCHIAUX=NPTIPEQJIDTVKR-STQMWFEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146633 SCANS=16909 42.033947 0.233 44.049618 17.320999 44.051437 0.275 55.05442 0.448 61.010838 0.283 69.069878 0.293 79.054344 1.236 81.069992 0.738 91.054466 0.2 105.070175 0.896 106.065361 0.34 107.073189 2.861 108.080948 0.767 118.065407 2.497 120.081062 4.399 130.065384 0.874 131.073318 0.988 132.08107 8.204 134.096924 0.34 143.073425 1.249 143.086182 0.324 144.081146 36.316002 145.089005 9.171 146.083893 0.22 146.097061 0.84 154.078186 0.319 156.081482 0.664 157.089005 11.815 158.081039 0.228 158.085434 0.224 158.096863 14.942 159.104401 0.271 159.117538 0.225 161.107758 3.047 168.080872 0.199 169.101929 0.793 170.097015 1.815 171.092072 0.243 171.104843 12.605 172.112671 3.569 182.09729 0.841 183.105316 0.257 184.112747 6.177 185.12056 1.521 186.089005 0.686 186.097916 0.637 186.113632 1.713 186.128357 100.0 186.159622 0.416 186.167679 0.589 187.096725 0.376 187.10524 0.398 187.120895 0.647 187.1362 60.646 196.112915 0.564 197.12059 2.284 198.12851 1.624 200.144058 25.003 212.144257 6.531 213.139252 0.23 214.147354 2.895 229.143372 0.203 229.150787 0.205 229.170929 13.915 END IONS BEGIN IONS TITLE=CCMSLIB00010146634 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146634 SCANS=16910 41.026093 1.358 50.015247 0.262 51.023006 3.242 52.018253 1.273 52.030853 0.228 53.002266 0.524 53.038651 0.969 54.046478 5.481 61.510868 0.209 61.979252 0.232 63.022972 10.963 64.018211 0.959 64.030792 14.438 65.026031 1.815 65.038567 9.309 66.033897 0.223 67.041656 1.216 68.04953 0.218 69.992363 0.268 72.983963 2.1 74.01516 0.223 75.022964 3.222 76.018181 0.251 77.038612 2.413 78.033859 3.699 78.04641 0.792 79.054169 3.79 80.0495 0.82 81.033554 0.704 86.999725 0.325 89.026085 0.232 90.033882 3.24 91.041695 22.207001 92.013191 0.371 92.036995 0.562 92.049286 21.587 92.05587 0.568 93.020935 0.369 93.033554 1.008 93.057365 2.698 94.028816 0.954 94.041367 0.499 95.049194 3.441 96.044403 1.126 98.999664 10.526 99.010384 0.297 99.02298 0.262 100.007408 0.229 100.018227 5.746 102.033882 0.54 103.041687 0.749 104.04953 0.918 105.044754 0.522 105.057312 0.512 106.028824 0.298 106.065132 34.145 106.068459 0.543 108.984055 0.341 109.052261 56.313999 109.055809 0.765 110.060066 0.272 110.999649 1.927 111.044167 0.524 113.038689 0.275 114.010658 0.461 114.033905 1.586 114.046555 0.321 115.041733 0.611 115.054398 0.195 118.028816 1.195 118.052628 1.411 119.024101 3.118 119.036682 0.218 120.008064 4.312 120.044418 2.246 121.039703 0.414 123.067879 2.316 123.994934 0.761 124.039055 1.362 125.002716 4.125 126.010559 9.723 126.013466 0.209 126.033882 0.217 126.054955 0.318 127.018379 9.697 127.029243 0.293 127.04171 0.833 128.02623 0.357 128.049561 0.97 129.010239 7.363 129.044815 1.708 129.057373 0.633 130.04007 0.681 131.060486 0.296 132.044464 0.216 132.057129 0.198 132.068222 36.910999 132.070679 0.539 135.99501 0.884 137.00293 0.403 137.04718 10.698 138.010635 0.345 138.054672 0.451 139.005844 5.587 140.049591 3.511 141.021469 3.886 141.044861 1.159 141.057419 1.466 142.052673 7.893 143.013336 0.231 143.036453 0.297 143.060532 0.526 147.055206 6.353 148.007584 0.408 149.015579 0.263 149.071274 0.872 149.710922 0.312 149.713608 0.747 149.715973 1.042 149.719086 0.561 149.721481 0.252 150.010635 0.339 150.078934 25.07 151.005783 0.22 151.018463 0.264 152.013733 0.576 152.03418 0.627 153.02153 1.289 153.044861 0.542 154.005493 0.924 154.040131 0.279 154.052689 1.487 154.065216 0.761 155.035416 0.462 155.060471 10.019 156.068298 5.471 159.055389 0.592 162.010742 1.458 163.005951 6.941 164.00119 3.431 164.026291 0.346 165.021713 0.519 165.066238 5.695 166.02951 0.424 166.052841 0.849 167.081757 0.796 168.055893 1.539 169.051605 0.879 169.063705 9.277 170.046997 0.194 173.516144 0.445 173.521393 0.637 173.523987 1.433 173.526337 0.408 173.533615 0.495 174.010925 0.334 175.018661 4.338 176.997925 13.537 177.009018 0.232 177.018295 0.244 177.021698 31.054001 177.03067 0.22 178.016983 0.868 178.029572 0.265 180.055664 0.245 181.016602 1.911 181.063705 1.491 182.047852 0.461 182.071594 2.561 183.055511 0.479 183.079407 0.872 184.0634 0.77 187.00592 0.224 188.049774 0.348 189.021652 22.531 190.005814 0.221 190.016739 0.327 190.02948 6.561 190.042145 0.253 191.037231 3.13 196.050812 1.336 196.061707 0.308 197.011444 0.629 197.034973 0.199 197.058609 0.613 201.021698 1.094 202.005783 0.5 202.016876 0.291 203.01358 3.722 203.024796 0.486 204.021408 0.326 204.032639 23.811001 205.016617 0.415 206.024582 0.359 210.054672 0.33 210.060455 0.217 210.066544 46.627998 210.078217 0.245 211.074432 4.515 213.045044 0.297 214.052811 0.232 215.06073 0.221 216.03302 0.24 216.068665 0.237 217.016693 0.574 217.040497 0.833 218.037216 1.753 218.048447 1.179 219.03241 1.528 225.053757 11.351 229.016739 3.204 229.076462 0.534 232.027649 2.467 241.063873 0.285 246.028275 0.542 246.03125 0.524 246.043289 87.153999 246.055161 0.349 246.05806 0.558 247.027222 9.187 259.087189 0.245 260.006256 0.636 260.022461 100.0 260.03537 0.329 260.038727 0.645 261.030365 34.799 265.053314 0.252 268.074768 0.311 269.082733 0.494 270.067017 0.231 274.038696 0.625 293.048462 1.285 297.078094 0.729 298.085327 0.688 333.054779 0.915 351.064941 4.544 379.059723 0.743 392.092072 1.781 410.10202 16.423 END IONS BEGIN IONS TITLE=CCMSLIB00010146635 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146635 SCANS=16911 65.038315 3.649 79.053879 1.479 91.041466 0.973 92.049171 35.293999 92.05587 0.928 106.065025 24.659 109.051926 9.434 120.007713 1.799 120.044395 3.672 123.067581 0.88 124.039055 2.227 125.002518 2.072 126.010323 4.61 127.018257 1.457 129.009827 1.226 132.068024 24.184 137.046921 4.596 138.054672 0.737 139.005524 1.209 141.021164 2.502 147.055161 10.388 149.071487 0.939 150.078964 40.987999 152.03418 1.025 165.066238 9.311 167.081757 1.302 173.516144 0.728 173.52063 1.041 173.524902 1.104 173.533615 0.809 189.02182 1.28 191.036972 1.067 203.01355 0.938 210.066513 7.436 211.074387 1.465 225.053558 1.152 229.01651 1.361 246.043503 68.858002 247.027191 8.939 260.022614 100.0 261.030518 56.896 274.038696 1.023 293.048462 2.1 297.078094 1.191 298.085327 1.125 333.054779 1.496 351.064941 7.429 379.059723 1.214 392.092072 2.913 410.10202 26.851 END IONS BEGIN IONS TITLE=CCMSLIB00010146636 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146636 SCANS=16912 65.038315 3.649 79.053879 1.479 91.041466 0.973 92.049126 35.293999 92.05587 0.928 106.064796 24.659 109.051926 9.434 120.007713 1.799 120.044174 2.84 123.067581 0.88 124.039055 2.227 125.002518 2.072 126.010323 4.61 127.018257 1.457 129.009827 1.226 132.067947 24.184 137.046921 4.596 138.054672 0.737 139.005524 1.209 141.021164 2.502 147.055099 10.388 150.078568 9.229 152.03418 1.025 165.065781 1.209 173.533615 0.809 189.02182 1.28 191.036972 1.067 203.01355 0.938 210.066513 7.436 211.074387 1.465 225.053558 1.152 229.01651 1.361 246.043289 14.048 247.025879 0.772 260.022552 100.0 261.030121 2.659 274.039185 1.023 293.048767 2.1 297.078094 1.191 298.085327 1.125 333.055389 1.496 END IONS BEGIN IONS TITLE=CCMSLIB00010146637 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146637 SCANS=16913 92.049614 4.909 106.065308 25.645 120.044563 5.333 132.068542 5.094 147.055405 3.996 149.071487 1.364 150.079071 59.526001 165.066299 13.522 167.081757 1.891 173.524902 1.603 246.04361 100.0 247.027466 12.982 260.022858 27.027 261.030579 82.627998 274.038116 1.216 293.047943 1.678 333.05365 1.146 351.065063 10.789 379.059845 1.764 392.092133 4.23 410.102112 7.323 END IONS BEGIN IONS TITLE=CCMSLIB00010146638 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146638 SCANS=16914 106.065269 6.108 150.078918 50.507999 165.066223 7.726 173.516144 1.702 173.52063 2.436 246.043396 100.0 247.026947 13.938 260.023193 4.461 261.030426 53.335999 351.064636 6.782 379.059601 2.329 392.09198 6.52 410.10199 62.792999 END IONS BEGIN IONS TITLE=CCMSLIB00010146639 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146639 SCANS=16915 92.049126 36.013 106.06488 27.447001 109.05204 9.128 132.067917 21.716 147.055389 9.423 150.078735 12.054 210.06665 7.049 246.043228 14.852 260.022491 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146640 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146640 SCANS=16916 106.065056 23.416 150.07901 45.220001 165.066177 11.661 173.524902 14.955 246.043777 100.0 247.027771 12.665 260.022705 29.83 261.030823 79.224998 351.066742 14.666 END IONS BEGIN IONS TITLE=CCMSLIB00010146641 PEPMASS=410.101 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=MCE-DRUG NAME=Telatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(COc2nnc(Nc3ccc(Cl)cc3)c3c2occ3)c1 INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146641 SCANS=16917 150.078796 45.393002 173.516144 10.613 246.043564 100.0 247.026016 14.807 261.030579 48.015999 410.102936 64.938004 END IONS BEGIN IONS TITLE=CCMSLIB00010146642 PEPMASS=424.153 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=MCE-DRUG NAME=GSK 525768A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1 INCHIAUX=AAAQFGUYHFJNHI-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146642 SCANS=16918 47.126507 1.583 47.129307 2.273 75.022865 3.266 84.055153 2.378 89.038498 1.019 93.033356 0.592 95.049049 0.57 104.0494 0.577 105.057236 3.091 109.050224 8.867 110.999512 1.255 111.043945 1.151 112.075241 1.724 115.04155 0.563 115.054276 0.646 125.015083 1.124 129.010071 7.697 130.052536 0.578 133.064041 2.062 137.014618 6.492 139.005646 6.671 139.054169 1.43 140.049423 1.695 148.074768 1.436 149.702164 0.864 149.708771 0.993 149.71167 0.81 149.713333 1.577 149.716003 3.36 149.718552 1.873 149.721466 1.033 149.723877 0.828 149.727493 1.323 152.061905 0.832 158.047302 0.913 158.059982 0.866 159.055298 1.218 160.062195 2.066 163.054108 0.999 164.049469 1.773 165.06987 1.154 166.06517 7.831 173.070663 3.284 173.51828 1.527 173.521713 1.055 173.523773 2.232 173.526413 1.903 175.085678 1.893 176.062057 1.145 177.057343 0.54 178.077774 1.057 190.06514 1.848 191.060349 6.406 191.072968 5.77 192.068146 6.549 192.080734 3.725 198.02301 1.31 199.030869 0.713 200.080978 2.058 201.033981 3.006 201.089081 4.546 204.080841 3.848 205.07608 1.294 206.072815 1.329 206.083878 0.814 214.09726 2.147 218.071198 0.539 219.055603 1.336 220.063263 4.202 220.075394 0.688 224.026047 0.755 225.03476 1.268 226.018219 1.216 226.029404 17.445 226.041931 4.712 227.037277 3.034 227.049683 17.044001 228.045059 0.68 229.076141 0.621 232.07579 1.16 232.087296 0.727 234.078598 3.938 235.086685 3.89 237.066147 1.438 238.041687 0.761 239.04985 1.006 242.060532 22.231001 242.083527 0.522 243.091827 0.828 244.087189 0.578 245.072281 1.344 247.099365 0.579 252.044525 3.204 253.029785 2.095 254.024277 4.902 254.036865 1.117 255.031952 0.859 255.04454 6.47 257.059387 1.412 260.08194 0.653 266.061523 1.092 267.044891 0.743 267.055298 4.668 268.05246 7.093 268.064026 1.564 269.047668 20.285999 270.055573 2.059 270.067963 17.113001 275.105652 5.609 279.068512 1.236 280.064484 0.547 280.075439 2.828 283.064453 1.722 285.079071 30.888 286.062897 1.726 287.057861 1.556 287.060699 1.252 287.092926 2.289 293.07077 2.589 295.051056 0.645 295.06546 3.569 295.072968 15.195 296.058197 3.3 302.116058 9.934 308.076294 3.379 309.079041 2.895 310.07431 32.002998 311.082031 12.262 312.090057 3.336 323.066193 4.207 323.0961 3.635 336.089661 9.975 337.085083 83.693001 338.068848 1.517 338.092804 19.058001 351.098236 8.569 353.116241 3.015 365.116272 1.617 379.095795 27.857 424.153656 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146643 PEPMASS=424.153 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=MCE-DRUG NAME=GSK 525768A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1 INCHIAUX=AAAQFGUYHFJNHI-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146643 SCANS=16919 47.126507 1.583 47.129307 2.273 84.055153 2.378 109.050224 8.867 112.075241 1.724 125.015083 1.124 133.064041 2.062 137.014618 6.492 139.005508 1.154 148.074768 1.436 159.055298 1.218 160.062195 2.066 173.070221 2.482 173.51828 1.527 173.523819 1.813 173.526611 1.903 175.085678 1.893 200.080978 2.058 201.089005 4.546 214.09726 2.147 225.03511 1.268 227.048401 1.748 234.077606 1.312 235.086441 3.583 242.060028 7.001 245.072281 1.344 252.044342 3.204 253.029785 2.095 254.024216 1.811 255.044098 2.524 257.059387 1.412 266.0625 1.092 267.053467 1.998 268.052399 7.093 269.047485 20.285999 270.067749 13.166 275.105408 3.855 280.075439 2.828 283.064453 1.722 285.079071 19.993999 286.062836 1.726 287.057648 1.556 287.060699 1.252 287.093048 2.289 293.070496 2.589 295.066071 3.569 295.072693 15.195 296.058197 3.3 302.116058 9.934 308.076294 3.379 309.078857 2.895 310.07428 32.002998 311.082001 12.262 312.090057 3.336 323.066193 4.207 323.0961 3.635 336.0896 9.975 337.085236 83.693001 338.092743 19.058001 351.098236 8.569 353.116241 3.015 365.116272 1.617 379.095795 27.857 424.153656 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146644 PEPMASS=424.153 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=MCE-DRUG NAME=GSK 525768A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1 INCHIAUX=AAAQFGUYHFJNHI-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146644 SCANS=16920 84.055046 7.397 109.050087 27.579 125.015083 3.496 133.064041 6.413 137.01445 20.193001 139.005508 3.588 148.074768 4.466 159.055298 3.789 160.062195 6.425 173.070221 7.72 173.51828 4.75 175.085678 5.887 200.080978 6.402 201.089005 14.14 214.097214 5.93 225.03511 3.943 227.048401 5.435 234.077606 4.08 235.086441 11.143 242.060028 21.773001 252.044342 9.966 253.029785 6.515 254.024216 5.633 255.044098 7.852 266.0625 3.397 267.053467 6.216 268.052246 22.059999 269.047394 63.095001 270.067108 33.938 275.105408 11.988 280.075439 8.797 283.064056 4.67 285.078735 55.382 286.062836 5.369 287.057648 4.841 287.093048 7.118 293.070496 8.053 295.072693 47.259998 296.057983 10.262 302.115906 30.896 308.076294 10.51 309.078064 7.726 310.074005 57.796001 311.081818 34.594002 323.067322 13.083 336.088165 9.382 337.0849 100.0 338.092163 14.493 351.099579 8.417 END IONS BEGIN IONS TITLE=CCMSLIB00010146645 PEPMASS=424.153 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=MCE-DRUG NAME=GSK 525768A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1 INCHIAUX=AAAQFGUYHFJNHI-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146645 SCANS=16921 47.126507 1.583 47.129307 2.273 173.523819 1.813 310.073425 1.43 337.084991 4.36 379.095612 27.857 424.153625 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146646 PEPMASS=424.153 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=MCE-DRUG NAME=GSK 525768A [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m1/s1 INCHIAUX=AAAQFGUYHFJNHI-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146646 SCANS=16922 84.055267 2.569 109.050476 5.913 112.075241 2.059 137.014893 5.093 173.526611 2.274 214.09729 2.566 245.072281 1.606 257.059387 1.687 268.053009 2.281 269.048187 3.27 270.068268 15.731 283.064819 2.057 285.079346 23.889999 287.060699 1.496 295.066071 4.264 296.058502 3.05 302.116394 5.464 309.079559 3.459 310.074493 38.238998 311.082153 14.651 312.090057 3.987 323.064972 4.568 323.0961 4.343 336.090027 11.919 337.085358 100.0 338.092896 22.771999 351.097809 10.239 353.116241 3.602 365.116272 1.932 379.096222 13.406 424.154175 5.602 END IONS BEGIN IONS TITLE=CCMSLIB00010146647 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146647 SCANS=16923 41.038471 1.944 42.021336 0.919 43.029129 21.687 43.03117 0.504 43.054142 1.702 43.51368 0.238 51.939747 0.3 59.929916 0.277 61.979218 38.603001 68.024277 56.321999 68.027283 0.811 68.030533 0.56 69.032127 0.4 71.060234 9.276 79.00563 18.531 79.007843 0.263 90.010376 0.78 96.055504 26.805 96.06308 0.351 104.000977 41.776001 104.005074 0.375 104.00811 0.354 110.046059 2.656 128.056747 0.261 132.032288 15.353 138.077362 4.538 138.102798 1.298 146.016006 0.264 146.022827 37.764999 146.029572 0.27 146.048233 0.926 149.706375 0.252 149.715942 0.591 149.717499 0.394 149.722107 0.363 149.728668 0.269 173.520065 0.369 173.524292 0.32 174.045242 0.624 174.054306 100.0 174.063126 0.537 174.072327 0.372 192.96199 0.403 216.052246 0.58 216.063766 0.469 216.101547 97.425003 216.149826 0.671 END IONS BEGIN IONS TITLE=CCMSLIB00010146648 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146648 SCANS=16924 41.038471 1.996 43.028961 12.876 43.03117 0.517 43.054142 1.747 51.939747 0.308 59.929916 0.284 61.978977 3.201 68.024078 31.601 68.028267 0.833 68.030533 0.575 71.060104 9.521 79.005493 19.021 90.010239 0.8 96.055382 27.514 96.06308 0.36 104.000755 29.363001 104.00811 0.363 110.045929 2.727 132.032181 15.759 138.077301 4.658 138.102798 1.333 146.022736 11.374 146.048233 0.951 173.520065 0.379 174.054413 52.32 174.072327 0.382 192.96199 0.413 216.052246 0.595 216.063766 0.482 216.101547 100.0 216.149826 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146649 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146649 SCANS=16925 41.038456 6.315 43.028957 40.745998 43.03117 1.637 43.054119 5.161 51.939747 0.975 59.929916 0.9 61.978973 10.131 68.024071 100.0 68.028267 2.635 68.030533 1.818 71.060097 30.128 79.005463 56.257999 90.010262 2.532 96.055351 59.861 96.06308 1.14 104.000732 92.918999 104.00811 1.149 110.045937 8.628 132.032135 24.5 138.077255 6.783 146.022675 19.999001 173.520294 1.026 174.05423 18.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010146650 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146650 SCANS=16926 79.005844 1.298 96.055717 2.154 104.001183 1.484 132.032364 1.594 138.077255 0.368 138.102798 1.333 146.0233 1.006 146.048309 0.951 173.519882 0.379 174.054489 52.32 174.072327 0.382 192.96199 0.413 216.052246 0.595 216.063766 0.482 216.101547 100.0 216.149826 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146651 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146651 SCANS=16927 41.038494 3.914 43.028965 9.769 43.054161 4.509 61.979 1.396 68.024086 29.103001 71.060112 18.747999 79.005493 49.082001 90.010216 1.941 96.055382 70.996002 104.000763 54.952999 110.045921 5.951 132.032181 40.665001 138.077316 12.018 146.02272 29.35 146.04808 1.334 174.054352 100.0 216.101852 6.142 END IONS BEGIN IONS TITLE=CCMSLIB00010146652 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146652 SCANS=16928 41.038456 6.315 43.028954 40.745998 43.03117 1.637 43.054119 5.161 51.939747 0.975 59.929916 0.9 61.97897 10.131 68.024063 100.0 68.028267 2.635 68.030533 1.818 71.060081 30.128 79.005447 56.257999 90.010262 2.532 96.055336 59.861 96.06308 1.14 104.000717 92.918999 104.00811 1.149 110.045937 8.628 132.03212 24.5 138.077255 6.783 146.022659 19.999001 173.520294 1.026 174.05423 18.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010146653 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146653 SCANS=16929 79.005844 1.298 96.055702 2.154 104.001183 1.484 132.032516 1.594 138.077255 0.368 138.102798 1.333 146.0233 1.006 146.048309 0.951 174.054489 52.32 192.96199 0.413 216.052246 0.595 216.063766 0.482 216.101547 100.0 216.149826 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146654 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=MCE-DRUG NAME=atrazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(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=3 SPECTRUMID=CCMSLIB00010146654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146654 SCANS=16930 41.038494 3.914 43.028965 9.769 43.054161 4.509 61.979 1.396 68.024094 29.103001 71.06012 18.747999 79.005501 49.082001 90.010216 1.941 96.055389 70.996002 104.000771 54.952999 110.045921 5.951 132.032196 40.665001 138.077316 12.018 146.022736 29.35 146.04808 1.334 174.054352 100.0 216.101852 6.142 END IONS BEGIN IONS TITLE=CCMSLIB00010146655 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146655 SCANS=16931 44.049374 0.874 55.017902 2.298 66.019768 0.255 69.774658 0.251 79.021271 0.508 115.054306 0.31 128.062103 0.302 139.054306 0.599 141.069901 0.448 149.699173 0.332 149.706848 0.421 149.709106 0.253 149.71196 0.551 149.714096 1.132 149.716156 1.402 149.719681 0.864 149.721008 0.291 149.727432 0.376 151.054367 0.563 152.062103 8.302 153.069916 1.883 154.077667 0.459 163.054291 1.657 164.062164 2.472 165.069992 28.868999 166.077835 5.907 167.04924 0.321 167.085526 0.264 168.057159 0.567 169.065018 0.728 173.521393 0.596 173.522064 0.494 173.524567 0.738 173.52655 0.332 176.062286 4.68 177.070068 11.822 178.068802 0.395 178.077866 48.466 179.049255 0.254 179.085693 17.796 180.057266 0.455 180.093521 3.908 181.064911 1.53 181.101334 0.329 182.072723 0.646 187.054489 0.735 188.062241 0.645 189.070023 15.958 190.077866 17.818001 191.049286 1.977 191.085648 15.753 191.090897 0.235 192.057068 3.595 192.093506 1.278 193.064957 7.309 193.101303 1.66 194.072784 12.514 195.080627 0.539 199.054291 0.329 200.062317 1.774 201.070023 0.959 202.077881 2.302 203.085693 1.008 204.057159 1.163 205.065002 19.421 205.101364 0.283 206.072845 17.789 207.080673 24.836 208.088531 8.517 209.059875 0.952 209.096375 3.464 210.06778 1.336 217.065109 2.472 218.072891 3.304 219.04454 0.269 219.080734 9.446 220.052109 1.029 220.088501 2.169 221.059998 4.454 221.096375 2.249 222.067825 7.955 222.104279 0.246 223.075653 0.541 223.112091 1.413 224.083878 0.522 225.091248 0.513 229.064896 0.353 229.076294 0.258 231.080811 5.146 233.059982 4.989 233.096497 0.47 234.06778 3.951 235.075623 22.030001 236.069336 0.696 236.07254 0.484 236.076828 0.301 236.08345 97.816002 236.097198 0.447 237.054794 1.41 237.091278 19.75 238.062668 20.492001 245.059952 0.454 246.067657 0.402 247.075592 19.343 248.083374 32.387001 249.054764 1.228 249.091187 2.212 250.099075 0.626 251.070526 0.368 251.106873 5.955 253.086151 4.835 263.070435 5.779 264.078278 80.620003 264.094971 0.412 265.086151 40.904999 265.102783 0.29 266.057648 1.02 267.101837 1.278 277.086121 0.263 278.094177 0.439 279.078796 0.298 279.084076 0.754 279.088135 0.627 279.094879 1.544 279.102051 100.0 279.119934 0.468 280.109894 22.591 281.081268 11.76 296.104492 23.385 311.128052 15.605 342.170013 11.795 END IONS BEGIN IONS TITLE=CCMSLIB00010146656 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146656 SCANS=16932 44.049374 3.558 79.021271 2.066 165.069778 2.504 173.519928 2.424 173.525146 2.762 178.077362 3.006 190.077988 3.99 191.085526 14.655 193.065125 2.02 194.072891 3.215 202.078049 1.719 205.064453 2.161 206.072327 5.17 207.080719 5.762 208.088547 8.116 209.096771 2.476 218.072906 3.464 219.080551 10.112 220.088409 3.537 221.059769 2.867 221.096512 2.77 223.112122 1.77 224.083878 2.124 231.081253 4.276 234.067596 2.575 235.075699 13.793 236.083496 35.769001 237.091324 10.571 238.062881 7.062 247.075638 16.662001 248.083344 26.212999 249.091125 2.099 251.106705 14.959 253.086212 11.791 263.070587 5.896 264.078339 19.877001 265.086304 24.346001 267.101837 5.202 279.102081 100.0 280.109772 23.774 281.081604 7.902 296.104797 21.155001 311.128082 63.500999 342.170013 47.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010146657 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146657 SCANS=16933 44.049374 9.947 79.021271 5.776 165.069778 7.001 173.52034 6.778 178.077362 8.403 190.077988 11.156 191.085526 40.970001 193.065125 5.648 194.072891 8.988 202.078049 4.807 205.064453 6.042 206.072327 14.455 207.080719 16.108999 208.088547 22.688999 209.096771 6.921 218.072906 9.685 219.080551 28.271 220.088409 9.888 221.059769 8.015 221.096512 7.745 223.112122 4.948 224.083878 5.937 231.081253 11.955 234.067596 7.2 235.075699 38.560001 236.083481 100.0 237.091324 29.554001 238.062881 19.745001 247.075623 46.583 248.083435 37.498001 251.106979 8.473 253.086212 32.964001 263.070587 16.483 264.078522 55.57 265.086334 68.065002 279.102264 8.507 281.081573 22.091 END IONS BEGIN IONS TITLE=CCMSLIB00010146658 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146658 SCANS=16934 173.526062 2.762 236.083603 6.246 247.07605 5.334 248.083252 26.212999 249.091125 2.099 251.106781 14.959 264.078064 12.348 265.085846 2.555 267.102173 4.592 279.102173 100.0 280.109863 23.774 281.081604 3.685 296.104858 21.155001 311.128235 22.205999 342.170746 4.788 END IONS BEGIN IONS TITLE=CCMSLIB00010146659 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146659 SCANS=16935 173.519516 3.07 173.5242 3.368 247.075043 4.378 248.083466 12.605 251.106384 7.815 267.101562 6.636 279.101929 100.0 280.109589 16.500999 296.104645 12.984 311.128052 81.005997 342.169952 61.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010146660 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146660 SCANS=16936 44.049328 9.947 165.069778 7.001 178.077362 8.403 190.077911 11.156 191.085388 40.970001 193.065125 5.648 194.072784 8.988 202.078049 4.807 205.064453 6.042 206.072327 14.455 207.080566 16.108999 208.088364 22.688999 209.096771 6.921 218.072678 9.685 219.080399 28.271 220.089066 9.888 221.06015 8.015 221.096512 7.745 223.112122 4.948 224.083344 5.081 231.080566 11.955 234.067596 7.2 235.075592 38.560001 236.083313 100.0 237.091248 29.554001 238.062912 19.745001 247.075485 46.583 248.083298 37.498001 251.106796 8.473 253.086121 32.964001 263.070374 16.483 264.078308 55.57 265.086212 68.065002 279.102264 8.507 281.081787 22.091 END IONS BEGIN IONS TITLE=CCMSLIB00010146661 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146661 SCANS=16937 236.083389 6.246 247.075867 5.334 248.08316 26.212999 249.091125 2.099 251.106735 14.959 264.078064 12.348 265.085846 2.555 267.102173 4.592 279.102142 100.0 280.109833 23.774 281.081604 3.685 296.104706 21.155001 311.128235 22.205999 342.170746 4.788 END IONS BEGIN IONS TITLE=CCMSLIB00010146662 PEPMASS=342.17 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=MCE-DRUG NAME=Isocorydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)c2c(cc1)C[C@H]1c3c-2c(OC)c(OC)cc3CCN1C INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146662 SCANS=16938 173.519516 3.07 247.075043 4.378 248.083176 12.605 251.106384 7.815 267.101562 6.636 279.101715 100.0 280.109467 16.500999 296.104156 12.984 311.127686 81.005997 342.169495 61.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010146663 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146663 SCANS=16939 41.026066 0.234 41.038616 0.446 42.033894 10.554 42.037003 0.245 43.017818 0.219 44.049576 0.198 51.022999 0.38 52.018246 1.094 53.026066 0.135 54.033817 31.048 54.037285 0.7 54.039841 0.323 55.041634 11.617 55.046391 0.252 56.049446 15.184 56.054035 0.323 57.057266 0.12 59.930161 0.212 66.021294 0.053 66.03392 0.039 67.041695 0.071 68.036797 0.288 68.049477 6.225 69.044746 0.597 70.05249 0.177 78.033844 2.069 80.036926 0.23 81.044647 41.462002 81.047142 0.142 81.04982 0.717 81.053246 0.69 81.055611 0.408 81.058975 0.188 83.060272 0.128 84.068283 0.11 93.044777 0.047 95.052872 0.06 95.055779 0.163 95.058342 0.081 95.060387 75.464996 95.063622 0.832 95.066605 0.775 95.071327 0.683 95.074356 0.443 95.078682 0.181 96.044411 1.812 96.068146 60.777 96.071106 0.139 96.074684 0.928 96.07933 0.905 96.082329 0.534 96.086807 0.212 97.03965 0.204 101.003113 1.527 112.06311 9.305 112.065514 0.058 112.070946 0.154 118.967178 0.198 125.058456 0.151 142.034927 0.549 142.048203 0.107 142.061203 100.0 142.070557 0.204 142.081833 0.647 142.087189 0.775 142.094772 0.291 142.102066 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010146664 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146664 SCANS=16940 41.026009 0.234 41.03854 0.446 42.03381 10.007 42.037003 0.245 43.017818 0.219 52.018166 0.107 54.033749 31.048 54.037285 0.7 54.039841 0.323 55.041573 11.617 55.046391 0.252 56.049404 15.184 56.054035 0.323 57.057266 0.12 59.930161 0.212 68.036751 0.288 68.049355 2.148 69.044754 0.129 70.05249 0.177 78.033676 0.183 81.044594 41.462002 81.04982 0.717 81.053246 0.69 81.055611 0.408 81.058975 0.188 83.060272 0.128 84.068283 0.11 95.060287 47.740002 95.066788 0.775 95.071327 0.683 95.074356 0.443 95.078682 0.181 96.044434 0.199 96.068115 60.777 96.074684 0.928 96.07933 0.905 96.082329 0.534 96.086807 0.212 97.039543 0.204 101.003113 1.527 112.063103 9.305 112.070946 0.154 118.967178 0.198 125.058456 0.151 142.034927 0.549 142.048203 0.107 142.061203 100.0 142.070557 0.204 142.081833 0.647 142.087189 0.775 142.094772 0.291 142.102066 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010146665 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146665 SCANS=16941 42.033802 3.667 54.033722 3.784 55.041546 8.939 56.049374 45.014999 59.930153 1.534 81.044579 13.765 95.060257 29.121 96.068069 100.0 96.074554 1.887 101.003052 1.819 112.062996 20.291 118.967087 2.226 142.048203 1.48 142.061111 48.777 END IONS BEGIN IONS TITLE=CCMSLIB00010146666 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146666 SCANS=16942 41.026009 0.516 41.03854 0.984 42.033798 22.072001 42.036991 0.54 43.017796 0.426 52.018166 0.235 54.033741 68.477997 54.036785 1.543 54.039822 0.712 55.041561 25.028999 55.046383 0.519 56.049385 20.083 56.052834 0.368 59.930164 0.468 68.036743 0.636 68.049347 4.738 69.044662 0.284 78.033676 0.404 81.044579 91.445999 81.049828 1.581 81.05323 1.523 81.055595 0.9 81.05899 0.414 95.060265 100.0 95.066818 1.688 95.071297 1.341 95.074371 0.976 95.078621 0.4 96.044434 0.438 96.0681 28.642 96.074684 0.456 96.07933 0.418 112.063049 2.26 END IONS BEGIN IONS TITLE=CCMSLIB00010146667 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146667 SCANS=16943 42.033897 0.646 54.033836 0.471 55.041626 1.052 56.049419 15.184 56.054359 0.323 57.057266 0.12 70.052498 0.177 81.04464 1.831 83.060272 0.128 84.068283 0.11 95.060341 4.484 96.06813 60.777 96.07473 0.928 96.079323 0.905 96.082283 0.534 96.0868 0.212 97.039574 0.204 101.00312 1.527 112.063126 9.305 112.070946 0.154 118.967247 0.198 125.058456 0.151 142.034927 0.549 142.061203 100.0 142.070557 0.204 142.081833 0.647 142.087189 0.775 142.094772 0.291 142.102066 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010146668 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146668 SCANS=16944 42.033821 12.223 42.037018 0.267 43.017838 0.438 54.033768 30.128 54.036781 0.604 54.038441 0.606 54.039883 0.317 55.04158 23.202999 55.044868 0.353 55.046398 0.503 56.049404 28.035 56.052788 0.433 56.054367 0.583 68.036758 0.435 68.049377 1.593 69.044853 0.249 70.052475 0.251 81.044609 61.183998 81.049812 1.034 81.053268 1.041 81.055641 0.568 81.058945 0.264 95.06031 95.349998 95.06675 1.548 95.07135 1.365 95.074341 0.866 95.078743 0.352 96.068115 100.0 96.074661 1.668 96.079338 1.454 96.082382 0.881 96.086823 0.389 97.039505 0.273 112.063126 7.846 142.061264 5.531 END IONS BEGIN IONS TITLE=CCMSLIB00010146669 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146669 SCANS=16945 41.026009 0.516 41.03854 0.984 42.033802 22.072001 42.036037 0.506 42.036991 0.54 43.017796 0.426 52.018166 0.235 54.033745 68.477997 54.036785 1.543 54.03838 1.319 54.039822 0.712 55.041565 25.028999 55.044872 0.413 55.046383 0.519 56.049393 20.083 56.052834 0.368 56.054317 0.341 59.930233 0.264 68.036743 0.636 68.049347 4.738 69.044662 0.284 78.033676 0.404 81.044586 91.445999 81.049828 1.581 81.05323 1.523 81.055595 0.9 81.05899 0.414 95.06028 100.0 95.066818 1.688 95.071297 1.341 95.074371 0.976 95.078621 0.4 96.044434 0.438 96.068108 28.642 96.074684 0.456 96.07933 0.418 112.063072 2.26 END IONS BEGIN IONS TITLE=CCMSLIB00010146670 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=MCE-DRUG NAME=dimetridazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1C 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=3 SPECTRUMID=CCMSLIB00010146670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146670 SCANS=16946 42.033897 0.646 54.033836 0.471 55.04163 1.052 56.049423 15.184 56.052853 0.255 56.054359 0.323 56.055798 0.141 57.057266 0.12 70.052498 0.177 81.044647 1.831 83.060272 0.128 84.068283 0.11 95.060349 4.484 96.06813 60.777 96.07473 0.928 96.079323 0.905 96.082283 0.534 96.0868 0.212 97.039574 0.204 101.003143 1.527 112.063133 9.305 112.070946 0.154 125.058456 0.151 142.034927 0.549 142.061203 100.0 142.081833 0.647 142.087189 0.775 142.094772 0.291 142.102066 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010146671 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146671 SCANS=16947 40.018269 0.112 40.026398 0.083 41.038673 3.5 42.033905 0.289 42.041992 0.074 43.02916 0.304 43.041832 0.055 44.023338 0.254 45.044807 0.12 46.241478 0.109 50.015125 0.068 51.02298 2.807 52.018223 1.356 52.026325 0.099 53.026066 0.204 53.038631 0.577 54.021301 0.114 54.033886 0.308 54.042027 0.049 55.02914 3.295 56.049538 1.197 57.013554 1.619 57.044804 0.062 57.057362 0.41 58.06517 2.62 59.029182 0.29 63.022949 3.442 64.018196 0.316 64.02636 0.066 65.013443 0.577 65.02597 0.106 65.038597 2.056 66.021294 0.077 66.033829 0.216 66.041946 0.537 67.029091 2.5 67.041718 0.079 67.05423 0.122 68.03698 0.096 68.049492 2.39 69.033592 0.099 69.044731 0.259 70.039963 0.074 74.015099 0.074 75.022919 0.117 76.018181 0.106 77.013428 0.182 77.026001 0.068 77.038589 1.365 78.033829 4.695 78.041939 0.342 78.04641 0.906 79.021049 0.227 79.029068 0.636 79.041618 0.061 79.049728 0.274 79.054222 0.705 80.036903 0.373 80.049477 0.481 80.057594 0.268 81.032196 0.146 81.044746 0.408 82.028725 0.057 82.040001 1.324 82.052574 0.096 83.029167 2.403 83.060379 0.699 84.024406 0.101 87.022964 0.053 89.038551 0.056 90.033844 2.547 91.029114 0.097 91.054237 4.498 91.05674 0.052 92.024345 1.59 92.057587 1.899 93.032173 0.27 93.044754 0.207 93.069885 0.247 94.040009 4.656 94.073273 0.094 95.049164 1.667 95.060394 3.339 96.044403 0.478 96.052498 0.312 96.055656 0.377 97.076042 0.044 98.015099 0.181 99.022964 0.096 100.018242 0.055 102.046417 0.057 103.05423 0.713 104.024353 0.323 104.036964 0.055 104.0495 2.261 104.057594 0.32 104.062057 1.007 105.044754 4.007 105.065414 0.486 105.069908 0.118 106.028793 0.279 106.039978 0.955 106.048103 0.112 107.047806 1.953 107.06041 0.237 107.085571 0.56 108.043686 2.524 108.055672 1.19 108.088913 0.216 109.050949 5.873 109.064873 0.063 110.040085 4.829 111.022972 0.054 112.050591 0.372 115.054237 0.285 116.057617 0.285 117.069908 0.457 118.040031 0.167 118.065155 0.313 118.073273 0.574 119.035294 7.028 119.03756 0.084 119.085571 10.04 119.087746 0.089 119.090538 0.073 119.095474 0.113 120.043129 0.876 120.055672 0.243 120.088921 6.48 120.091187 0.118 120.093964 0.053 121.050919 4.347 121.064751 0.078 122.015137 0.119 122.071304 2.183 123.02298 0.168 124.039169 0.047 124.050568 0.435 131.035278 0.384 131.047852 0.115 132.055679 7.833 133.050919 0.629 133.063522 0.143 134.046219 0.05 134.058746 4.74 134.061111 0.07 134.071259 0.491 135.054047 2.9 135.06662 1.657 135.080475 0.231 136.055771 0.07 136.061859 11.041 136.067993 0.09 136.083755 0.126 137.045868 1.192 138.034988 11.267 138.037476 0.2 138.041229 0.093 139.054184 0.068 140.049561 0.113 144.080872 0.768 147.066635 0.393 148.019379 0.461 148.030792 0.062 148.061844 6.259 148.074326 0.118 149.038696 0.284 149.045761 0.062 149.06929 0.049 149.07518 0.189 149.08226 28.330999 149.089218 0.217 149.091339 0.097 149.701477 0.074 149.70546 0.179 149.711624 0.093 149.714432 0.317 149.717163 0.249 149.719986 0.094 149.72464 0.12 149.729019 0.134 150.046509 0.401 150.066284 0.751 150.091507 0.195 151.041641 0.05 158.058868 0.161 159.06665 3.802 160.050705 0.069 160.061951 2.591 161.069778 0.436 163.054413 0.053 164.093155 0.485 165.046112 0.222 173.515045 0.153 173.517136 0.119 173.520142 0.144 173.523239 0.266 173.525909 0.165 173.533722 0.158 174.077759 0.302 175.041885 0.193 176.049713 0.087 176.057312 0.209 176.064682 0.195 176.068787 0.051 176.073822 0.051 176.078964 0.178 176.081818 0.229 176.084091 0.602 176.093277 100.0 176.0979 0.069 176.102249 0.579 176.105042 0.236 176.107483 0.068 176.109955 0.093 176.122467 0.164 176.129257 0.289 177.045044 0.064 177.057587 0.414 177.077286 0.524 177.096222 0.053 178.065598 0.074 203.060699 0.363 204.068604 0.445 213.082596 0.08 214.066681 0.07 219.05571 0.062 221.07135 0.067 223.067154 0.056 228.106216 0.269 232.063507 0.281 236.619156 0.131 241.063217 0.073 241.077469 15.535 251.062012 0.139 252.069748 1.675 253.077209 0.126 281.109009 1.024 416.098663 0.11 416.163635 4.208 END IONS BEGIN IONS TITLE=CCMSLIB00010146672 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146672 SCANS=16948 46.241478 0.317 58.065113 0.976 69.033592 0.289 79.021049 0.662 91.054146 0.914 94.039948 0.631 104.049416 0.647 107.085556 0.712 108.08889 0.293 109.050835 0.518 119.035294 0.554 119.085587 8.012 119.095474 0.329 120.088936 4.781 121.050926 2.011 122.071434 0.464 132.055664 1.393 134.058868 0.317 134.070831 0.362 135.054031 0.792 135.066772 0.882 135.080444 0.674 136.061798 5.286 136.083755 0.366 137.045715 0.637 138.034988 4.562 144.080872 2.241 148.061829 2.013 149.082306 10.692 149.714294 0.925 150.066422 0.305 150.091507 0.57 159.066666 2.338 164.093155 1.415 173.515045 0.447 173.517136 0.349 173.520142 0.42 173.522247 0.503 173.526138 0.481 173.533722 0.461 176.057312 0.61 176.064682 0.571 176.093307 100.0 176.122467 0.478 176.129257 0.843 177.077026 0.443 204.068817 0.586 228.106216 0.786 232.063538 0.819 236.619156 0.381 241.077606 10.238 251.06221 0.405 252.069748 4.891 253.076859 0.367 281.109009 2.99 416.098663 0.322 416.163635 12.286 END IONS BEGIN IONS TITLE=CCMSLIB00010146673 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146673 SCANS=16949 58.065113 1.254 69.033592 0.372 79.020844 0.622 91.054115 1.174 94.039948 0.811 104.049416 0.831 107.085609 0.915 108.08889 0.377 109.050835 0.665 119.035294 0.712 119.085541 7.568 120.088875 4.423 121.050911 2.583 122.071434 0.597 132.055664 1.79 134.058868 0.407 134.070831 0.465 135.054031 1.018 135.066772 1.133 136.061768 6.38 137.045715 0.818 138.034988 5.861 144.080856 2.879 148.061768 2.586 149.082291 13.736 150.066422 0.392 150.091354 0.48 159.066605 3.003 164.093094 1.642 173.515045 0.574 173.520142 0.54 173.533722 0.593 176.093307 100.0 176.129257 0.816 177.077026 0.569 204.068817 0.753 232.063538 1.052 241.077713 7.76 251.06221 0.52 252.069885 6.283 253.077042 0.472 281.109131 0.926 END IONS BEGIN IONS TITLE=CCMSLIB00010146674 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146674 SCANS=16950 46.241478 1.746 79.021179 2.808 119.085587 44.087002 119.095474 1.81 120.088959 26.306 135.080368 3.707 136.061783 4.177 136.083755 2.017 149.714294 5.089 173.517136 1.918 173.522247 2.765 176.093399 100.0 228.106216 4.327 236.619156 2.097 241.077744 9.118 281.108917 3.99 416.098663 1.773 416.163635 67.602997 END IONS BEGIN IONS TITLE=CCMSLIB00010146675 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146675 SCANS=16951 79.021095 0.662 91.054222 0.324 107.085457 0.357 119.085625 7.466 120.088959 4.008 121.050972 0.849 135.080566 0.473 136.061844 5.286 138.035004 0.766 144.080933 0.59 148.062057 0.482 149.082382 2.602 150.091614 0.57 159.066986 0.487 164.093216 1.415 173.526138 0.481 176.057312 0.61 176.064682 0.571 176.093292 100.0 176.122467 0.478 176.129257 0.843 241.07753 10.238 252.069565 3.186 253.07666 0.325 281.109009 2.99 END IONS BEGIN IONS TITLE=CCMSLIB00010146676 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146676 SCANS=16952 58.064938 0.858 79.020844 1.117 91.05397 1.046 94.039864 1.013 119.035248 0.817 119.085411 7.371 120.08873 3.974 121.050758 2.191 132.055481 1.937 135.053787 1.435 135.066574 1.322 136.061676 5.658 138.034882 5.704 144.080811 2.5 148.061661 2.536 149.082245 14.567 159.066544 3.645 164.093246 1.359 173.515045 1.03 173.533722 1.064 176.093323 100.0 204.068481 0.988 232.064102 0.948 241.078003 8.111 252.07019 5.845 253.077072 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010146677 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146677 SCANS=16953 79.021317 2.808 119.08564 29.931 120.088989 17.009001 135.080475 2.567 136.061798 4.177 173.522247 2.765 176.09346 100.0 228.106415 2.748 236.6194 1.628 241.077957 8.061 281.108887 3.99 416.098663 1.773 416.163727 62.974998 END IONS BEGIN IONS TITLE=CCMSLIB00010146678 PEPMASS=416.163 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=MCE-DRUG NAME=Idelalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](Nc1ncnc2c1[nH]cn2)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 INCHIAUX=IFSDAJWBUCMOAH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146678 SCANS=16954 79.021095 1.172 119.085617 5.181 120.088989 3.321 121.051102 0.995 136.061829 4.533 138.034805 0.673 144.081009 0.617 149.082413 2.509 150.091751 0.54 164.093216 1.099 173.526138 0.852 176.093307 100.0 176.129272 0.748 241.077499 9.782 252.069672 3.938 281.108917 3.096 END IONS BEGIN IONS TITLE=CCMSLIB00010146679 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146679 SCANS=16955 41.902027 0.842 46.064991 100.0 46.067486 4.712 149.700684 0.443 149.703613 0.502 149.708893 0.702 149.710587 0.685 149.713348 2.111 149.71608 3.142 149.719955 0.879 149.725632 0.594 149.728455 0.622 173.517639 1.021 173.520782 1.342 173.523727 1.488 173.526001 1.248 173.533508 0.841 179.073013 0.533 181.076477 0.512 182.084122 1.317 191.07309 0.518 193.08876 1.61 204.081039 0.588 205.076248 2.689 206.08429 1.073 206.096603 1.673 207.092072 0.49 217.076599 0.815 218.084183 6.128 219.092072 20.454 220.099899 12.45 221.107559 1.058 231.092117 0.448 233.071304 0.556 233.107483 0.401 234.091705 2.722 235.087021 0.642 245.07135 0.538 246.079254 8.042 247.08696 16.732 248.094955 14.607 249.102676 2.035 262.110474 0.442 263.081909 1.191 264.089691 0.51 274.074493 4.242 275.082428 4.343 276.090149 12.933 277.097534 0.495 277.134613 1.096 287.082184 0.414 289.097687 1.218 290.105835 1.4 291.077087 1.586 291.113495 3.155 292.08493 3.155 292.121796 2.642 302.06958 3.057 303.11319 0.484 304.085083 2.572 305.129211 8.302 320.079559 6.544 320.116821 3.73 331.108063 0.525 333.123749 1.042 348.074493 5.35 349.11853 1.49 377.113556 34.34 422.1716 6.205 END IONS BEGIN IONS TITLE=CCMSLIB00010146680 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146680 SCANS=16956 41.902275 0.842 46.064991 100.0 46.067486 4.712 173.517639 1.021 173.520782 1.342 173.526169 1.248 173.533508 0.841 219.092438 2.233 220.09996 4.516 234.091568 1.208 246.079666 1.683 247.087204 3.315 248.095261 13.485 249.102951 2.035 274.074799 4.242 275.083313 2.075 276.090515 12.933 277.135742 1.096 290.106171 1.4 292.085022 3.155 292.122223 2.642 302.070221 3.057 304.085541 2.572 305.129761 8.302 320.079803 6.041 320.117828 3.598 348.075104 4.206 349.11911 0.891 377.113647 34.34 422.1716 6.205 END IONS BEGIN IONS TITLE=CCMSLIB00010146681 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146681 SCANS=16957 46.065075 100.0 46.067596 2.768 173.520782 1.997 219.092438 3.322 220.09996 6.719 234.091568 1.796 246.079666 2.504 247.087204 4.932 248.095261 20.062 249.102951 3.027 274.074799 6.312 275.083313 3.087 276.090515 19.240999 277.135742 1.631 290.106171 2.082 292.085022 4.694 292.122223 3.93 302.070221 4.548 304.085541 3.827 305.129761 12.352 320.079803 8.987 320.117828 5.352 348.075256 6.257 349.11911 1.326 377.114288 1.733 END IONS BEGIN IONS TITLE=CCMSLIB00010146682 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146682 SCANS=16958 41.902275 0.898 46.064949 100.0 46.067451 4.904 173.517639 1.089 173.526169 1.33 348.074341 0.93 377.113586 36.602001 END IONS BEGIN IONS TITLE=CCMSLIB00010146683 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146683 SCANS=16959 46.064976 100.0 46.067478 4.712 173.533508 0.841 377.113739 32.346001 422.1716 6.205 END IONS BEGIN IONS TITLE=CCMSLIB00010146684 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146684 SCANS=16960 46.065071 100.0 46.067596 2.768 46.068722 2.248 173.520782 1.997 219.092316 3.322 220.100052 6.719 234.091568 1.796 246.079315 2.504 247.087128 4.932 248.09523 20.062 249.102951 3.027 274.074829 6.312 275.083069 3.087 276.090424 19.240999 277.135742 1.631 290.106171 2.082 292.085175 4.694 292.122223 3.93 302.070038 4.548 304.085846 3.827 305.129608 12.352 320.079712 8.987 320.117554 5.352 348.075378 6.257 349.11911 1.326 377.114288 1.733 END IONS BEGIN IONS TITLE=CCMSLIB00010146685 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146685 SCANS=16961 41.902275 0.898 46.064953 100.0 46.067451 4.904 46.068504 3.083 173.517639 1.089 348.074341 0.93 377.113678 36.602001 END IONS BEGIN IONS TITLE=CCMSLIB00010146686 PEPMASS=422.171 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=MCE-DRUG NAME=topotecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 INCHIAUX=UCFGDBYHRUNTLO-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146686 SCANS=16962 46.064941 100.0 46.067444 4.712 46.068485 3.125 377.113434 32.346001 422.171112 6.205 END IONS BEGIN IONS TITLE=CCMSLIB00010146687 PEPMASS=472.23 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=MCE-DRUG NAME=puromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146687 SCANS=16963 40.018303 0.129 41.023815 0.173 41.038666 0.233 42.033932 0.571 43.017925 0.16 43.02916 0.137 44.04958 0.977 45.033573 0.132 46.028881 3.192 46.065212 0.344 50.015186 0.115 51.023026 1.245 52.018234 0.438 52.03083 0.526 53.038677 0.644 54.02132 0.197 54.033855 0.148 55.01791 0.336 55.02911 0.363 56.049606 1.376 57.044811 0.088 58.065266 0.417 60.044498 1.043 63.02298 0.418 64.030807 0.341 65.013489 0.083 65.038635 2.728 66.021294 1.398 66.046455 0.21 67.029106 2.279 68.036934 0.159 68.049583 0.354 69.033577 6.395 69.044716 0.574 70.028824 0.92 71.012856 0.486 71.060432 2.404 72.044495 2.682 75.02301 0.174 77.038635 2.648 78.03392 0.148 78.046455 4.81 79.029053 0.191 79.054298 3.229 80.036942 0.308 80.049553 0.665 80.062134 0.746 81.032158 0.616 81.044754 0.345 81.057358 0.13 82.039986 0.425 83.060379 0.161 84.04454 3.303 85.02858 0.444 86.060165 1.024 88.039459 0.639 89.038643 3.872 90.046486 6.171 90.055168 0.263 91.050903 0.083 91.054314 16.472 91.057587 0.148 92.024841 1.048 92.049522 0.209 92.062134 0.267 93.032204 2.498 93.044792 0.441 93.057373 0.124 93.069977 2.024 94.040031 3.006 95.049202 7.126 95.060394 0.441 96.04454 2.12 96.055664 0.871 97.028564 8.933 100.039459 1.27 102.046501 0.281 102.055229 0.346 103.054321 3.861 104.049576 0.796 105.032219 0.185 105.04483 1.03 105.070038 1.928 106.041115 0.663 106.065254 2.988 107.035255 0.203 107.049194 2.254 107.073036 1.015 108.019379 0.116 108.043114 2.049 108.056946 4.959 109.027077 0.163 109.065033 0.332 110.071327 0.227 111.044205 0.137 112.039719 0.352 112.050575 0.117 114.055145 1.549 115.039124 0.393 115.054245 0.098 117.057411 2.479 118.041451 4.056 118.060341 0.109 118.065292 20.118999 118.070221 0.156 119.035316 3.393 119.049263 0.271 119.073082 7.424 120.04319 11.964 120.048309 0.118 120.055717 0.383 120.080894 0.189 121.050941 7.976 121.053169 0.122 121.059753 0.114 121.064957 17.914 121.070045 0.135 122.058777 3.576 123.066605 2.074 123.080635 2.174 124.039558 1.838 124.050545 0.09 124.075783 0.224 129.044846 0.123 129.066406 0.187 132.043106 0.09 132.065811 0.88 133.051147 0.157 133.064972 3.396 134.060226 1.195 135.067993 5.64 135.080734 0.531 136.038055 0.108 136.075897 0.251 137.045868 0.293 137.082321 0.847 142.05014 2.412 145.052383 0.123 147.066681 0.119 148.061905 1.008 148.075882 0.122 149.069824 4.501 149.08371 0.233 149.710175 0.08 149.712128 0.201 149.714447 0.498 149.717865 0.337 149.721436 0.189 150.063217 0.748 150.069168 0.523 150.082367 0.188 150.084427 0.377 150.091614 100.0 150.095123 0.129 150.098679 0.393 150.11438 0.574 150.120071 0.721 150.127914 0.259 152.032974 0.369 159.067963 0.118 160.060776 18.819 160.075836 0.576 161.060028 2.135 162.077667 3.051 162.091629 0.207 164.061005 0.608 164.06749 0.461 164.082657 0.181 164.085815 0.493 164.093384 76.667999 164.101486 0.487 164.103607 0.181 164.106323 0.097 164.119415 0.406 164.12587 0.51 173.516464 0.222 173.52211 0.221 173.524139 0.35 173.529007 0.277 174.091614 0.241 178.086716 0.549 188.079941 0.274 190.086441 0.092 192.102554 0.889 195.112778 0.22 202.0867 0.861 232.097382 0.733 246.112885 0.289 264.123657 0.78 274.108215 0.213 281.15036 0.529 291.134766 1.136 292.118835 3.206 309.061829 0.347 309.145233 61.910999 472.22998 3.631 END IONS BEGIN IONS TITLE=CCMSLIB00010146688 PEPMASS=472.23 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=MCE-DRUG NAME=puromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146688 SCANS=16964 41.024185 0.173 44.04969 0.316 46.028938 3.192 56.049667 1.376 58.065323 0.417 60.044594 1.043 68.049698 0.354 69.033646 6.395 70.028915 0.92 71.012909 0.486 71.060562 0.576 72.044556 2.682 84.044594 3.303 85.028656 0.444 86.060226 1.024 88.039551 0.639 90.055168 0.263 91.054504 2.355 93.070152 0.817 94.040291 0.288 96.044609 2.12 97.028633 8.933 100.039543 1.27 102.05529 0.346 103.054512 0.466 105.070221 0.914 108.057175 0.585 109.065346 0.189 112.039818 0.352 114.055206 1.549 115.0392 0.393 117.057617 0.407 118.041534 0.288 118.06546 20.118999 119.073273 1.337 120.043633 0.302 121.050369 0.425 121.065109 17.914 123.066513 0.26 123.08078 2.058 124.039665 1.838 129.066406 0.187 132.065903 0.88 133.065186 1.187 135.068237 3.016 135.080765 0.531 136.075958 0.251 142.050247 2.412 149.070282 0.695 149.720795 0.189 150.063217 0.748 150.069168 0.523 150.091721 100.0 150.11438 0.574 150.120071 0.721 150.127914 0.259 160.060867 18.819 160.075851 0.576 161.060165 2.135 162.077911 0.568 164.061005 0.608 164.06749 0.461 164.093475 73.317001 164.119415 0.406 164.12587 0.51 173.516464 0.222 173.529007 0.277 174.091583 0.241 178.08699 0.549 188.079941 0.274 192.1026 0.889 195.112778 0.22 202.086761 0.861 232.097473 0.733 246.112885 0.289 264.123779 0.78 274.108215 0.213 281.15036 0.529 291.134827 1.136 292.118927 3.206 309.061829 0.347 309.145233 61.910999 472.22998 3.631 END IONS BEGIN IONS TITLE=CCMSLIB00010146689 PEPMASS=472.23 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=MCE-DRUG NAME=puromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146689 SCANS=16965 44.04969 0.343 46.028938 3.463 56.049667 1.493 58.065323 0.452 60.044594 1.131 68.049698 0.384 69.033653 6.937 70.028915 0.998 71.012909 0.527 71.060562 0.624 72.044556 2.909 84.044594 3.583 85.028656 0.482 86.060226 1.111 88.039551 0.693 91.054466 2.554 93.070152 0.886 94.040291 0.313 96.044609 2.3 97.028641 9.69 100.039543 1.377 102.05529 0.375 103.054512 0.506 105.070221 0.991 108.057175 0.635 109.065346 0.205 112.039818 0.382 114.055237 1.68 115.0392 0.427 117.057617 0.441 118.041534 0.313 118.06546 21.823 119.073273 1.45 120.043633 0.327 121.050369 0.461 121.065109 19.43 123.066513 0.282 123.08078 2.232 124.039665 1.994 129.066406 0.202 132.065933 0.954 133.065186 1.288 135.068237 3.271 135.080688 0.576 136.075958 0.272 142.050293 2.616 149.070282 0.754 150.063202 0.811 150.069305 0.413 150.091797 100.0 150.11441 0.553 150.120117 0.667 160.060959 6.518 160.075851 0.625 161.060196 2.316 162.077911 0.616 164.061035 0.659 164.067581 0.5 164.093613 79.526001 164.119537 0.37 164.125961 0.532 173.515701 0.241 174.091583 0.262 178.087112 0.596 188.079941 0.297 192.103088 0.212 202.086929 0.934 232.097733 0.417 292.117493 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00010146690 PEPMASS=472.23 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=MCE-DRUG NAME=puromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146690 SCANS=16966 46.028919 0.195 69.033516 0.259 84.044609 0.334 90.055168 0.263 91.054901 0.231 97.028603 1.243 114.055046 0.303 118.065468 0.424 121.065193 0.778 124.039688 0.338 132.065826 0.292 135.080856 0.375 142.050156 1.28 150.063232 0.719 150.069061 0.523 150.091675 100.0 150.114365 0.574 150.120041 0.721 150.127914 0.259 160.060852 18.819 161.059982 0.362 164.060898 0.538 164.067505 0.394 164.093475 72.987 164.119522 0.406 164.125809 0.51 173.529007 0.277 178.086777 0.33 192.102493 0.889 195.112778 0.22 202.086334 0.326 232.097641 0.733 246.112885 0.289 264.123993 0.78 274.108215 0.213 281.150848 0.312 291.13501 1.068 292.119049 3.206 309.062744 0.188 309.145416 33.483002 END IONS BEGIN IONS TITLE=CCMSLIB00010146691 PEPMASS=472.23 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=MCE-DRUG NAME=puromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146691 SCANS=16967 41.022305 0.277 41.024185 0.279 91.054489 0.309 97.028488 0.293 149.720795 0.305 150.091583 38.395 160.060776 6.235 164.061096 0.663 164.067307 0.486 164.093323 94.611 164.119156 0.491 164.125839 0.71 173.517273 0.341 192.102585 0.393 232.096191 0.29 264.123352 0.688 281.150085 0.855 291.134674 1.834 292.118744 1.435 309.06134 0.56 309.145142 100.0 472.22998 5.865 END IONS BEGIN IONS TITLE=CCMSLIB00010146692 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146692 SCANS=16968 41.038677 0.206 43.017952 0.047 50.01519 0.739 51.023006 6.062 52.03083 3.922 53.038654 1.099 55.017918 0.433 55.054314 0.104 60.533089 0.087 63.022961 0.38 65.038605 4.127 67.054276 0.179 76.030785 0.427 77.038612 10.061 77.040642 0.146 78.041489 0.037 78.046425 39.752998 78.048485 0.504 78.050797 0.085 78.054413 0.048 79.01786 0.251 79.054298 0.073 81.033531 0.088 89.038605 0.068 91.05426 12.691 91.056839 0.154 93.033562 0.052 93.069946 0.641 95.04464 0.036 95.049187 9.516 95.052437 0.102 95.060387 0.063 97.039703 0.095 103.054291 0.224 105.033539 0.108 105.044777 1.451 106.03933 0.034 106.041389 3.383 107.049202 0.592 109.064796 0.042 120.05571 0.253 121.046463 0.051 121.049126 0.039 121.052925 0.082 121.056076 0.09 121.059494 0.483 121.061996 0.045 121.064804 100.0 121.0672 1.364 121.069946 0.852 121.073357 0.575 121.076042 0.072 121.080208 0.185 121.085045 0.363 121.091385 0.144 121.093452 0.037 122.068169 0.052 136.087051 0.259 149.713257 0.06 149.716385 0.177 173.518631 0.136 173.522552 0.148 173.526245 0.081 173.530304 0.12 242.071106 0.218 242.082626 0.166 242.106476 0.055 242.110123 0.101 242.114563 0.251 242.117493 0.179 242.12912 38.867001 242.140808 0.202 242.143738 0.281 242.147629 0.078 242.152435 0.036 242.175446 0.174 242.187424 0.228 242.204056 0.094 511.437958 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010146693 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146693 SCANS=16969 60.533779 0.161 77.038651 0.227 78.046417 0.52 91.054085 1.148 95.048996 0.878 105.044601 0.192 120.055656 0.314 121.064697 100.0 121.073387 1.233 121.080719 0.397 121.085091 0.778 121.091385 0.309 136.087097 0.375 173.518631 0.291 173.530304 0.258 242.071106 0.467 242.082626 0.356 242.129105 69.642998 242.175446 0.373 242.187424 0.489 242.204056 0.202 511.437958 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010146694 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146694 SCANS=16970 77.038651 0.227 78.046417 0.52 91.054085 1.148 95.048996 0.878 105.044601 0.192 120.05584 0.314 121.064713 100.0 121.073265 1.233 121.080719 0.397 121.085228 0.778 121.091385 0.309 136.087097 0.375 173.517914 0.23 173.531311 0.183 242.129654 1.08 END IONS BEGIN IONS TITLE=CCMSLIB00010146695 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146695 SCANS=16971 60.533779 0.252 120.055382 0.327 121.06459 42.091 121.073753 0.621 121.084625 0.362 173.529343 0.402 242.071152 0.709 242.082611 0.544 242.12912 100.0 242.175522 0.489 242.187408 0.743 242.204102 0.26 END IONS BEGIN IONS TITLE=CCMSLIB00010146696 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146696 SCANS=16972 121.065018 4.572 173.519196 0.418 173.530624 0.304 242.07106 0.671 242.082626 0.512 242.129074 100.0 242.175369 0.535 242.187439 0.702 242.20401 0.29 511.437958 0.906 END IONS BEGIN IONS TITLE=CCMSLIB00010146697 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146697 SCANS=16973 77.038681 0.406 78.046455 0.53 91.054077 1.0 95.049026 0.889 120.055748 0.351 121.06469 100.0 121.073151 1.197 121.080719 0.841 121.085114 0.823 136.086975 0.336 173.517914 0.486 242.129608 1.139 END IONS BEGIN IONS TITLE=CCMSLIB00010146698 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146698 SCANS=16974 121.064583 42.917 121.0737 0.505 173.528488 0.825 242.071152 0.651 242.12912 100.0 242.187485 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010146699 PEPMASS=511.437 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=MCE-DRUG NAME=thonzonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 INCHI=InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 INCHIAUX=IOYZYMQFUSNATM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146699 SCANS=16975 121.065071 4.969 173.530624 0.482 242.071579 0.645 242.129059 100.0 242.187561 0.86 511.437531 0.976 END IONS BEGIN IONS TITLE=CCMSLIB00010146700 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146700 SCANS=16976 41.03867 9.606 42.033913 1.379 43.01791 1.553 44.049557 1.054 45.033573 3.756 46.065174 0.573 55.041737 0.47 55.054108 1.361 56.049496 0.596 57.057335 1.083 57.069969 0.407 58.065166 0.979 59.049137 4.691 67.054214 0.915 68.0495 0.41 70.065125 1.122 72.04451 0.45 72.080727 8.381 73.052216 0.816 83.04892 17.204 84.08075 3.023 87.044014 5.068 87.067871 0.597 88.075623 2.347 98.096382 9.569 99.104286 0.534 100.075737 1.232 113.059708 1.987 114.091377 1.034 115.07531 1.225 116.070587 11.318 116.106911 13.228 127.075218 4.545 149.713867 0.964 149.718002 0.679 158.117676 100.0 158.132797 0.803 173.520004 1.995 173.524628 2.303 173.529434 1.991 END IONS BEGIN IONS TITLE=CCMSLIB00010146701 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146701 SCANS=16977 55.054054 1.361 59.04895 1.257 72.080551 5.692 83.048904 17.204 84.080635 0.791 87.04377 1.202 88.075439 1.52 98.09623 4.292 113.059624 1.232 115.07531 1.225 116.070442 3.527 116.106895 13.228 127.075218 4.545 158.117676 100.0 158.132797 0.803 173.520004 1.995 173.524628 2.303 173.529434 1.991 END IONS BEGIN IONS TITLE=CCMSLIB00010146702 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146702 SCANS=16978 55.054054 12.636 59.04895 11.673 72.080559 52.835999 83.048904 100.0 84.080635 7.343 87.04377 11.155 88.075439 14.106 98.096245 39.841999 116.070473 32.741001 116.106827 12.194 158.117523 13.944 173.529602 16.372 END IONS BEGIN IONS TITLE=CCMSLIB00010146703 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146703 SCANS=16979 83.04895 10.124 116.106987 10.735 127.075066 4.986 158.117706 100.0 158.132797 3.068 173.520676 7.628 173.524628 8.803 END IONS BEGIN IONS TITLE=CCMSLIB00010146704 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146704 SCANS=16980 72.080544 0.96 83.048904 17.204 98.096176 1.512 113.059624 1.232 115.07531 1.225 116.070389 2.098 116.10688 13.228 127.075264 4.545 158.117676 100.0 173.519318 1.978 173.529282 1.991 END IONS BEGIN IONS TITLE=CCMSLIB00010146705 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146705 SCANS=16981 55.054058 18.966 59.049095 18.538 72.080582 48.890999 83.048927 100.0 87.0438 21.665001 98.096252 40.271 116.070404 26.208 116.106903 16.271 158.117264 18.754 173.529022 32.136002 END IONS BEGIN IONS TITLE=CCMSLIB00010146706 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146706 SCANS=16982 83.048973 10.872 116.106979 10.291 158.117767 100.0 173.520676 11.956 END IONS BEGIN IONS TITLE=CCMSLIB00010146707 PEPMASS=748.484 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=MCE-DRUG NAME=clarithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 INCHIAUX=AGOYDEPGAOXOCK-KCBOHYOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146707 SCANS=16983 72.080544 0.96 83.048904 17.204 98.096176 1.512 113.059624 1.232 115.07531 1.225 116.070389 2.098 116.10688 13.228 127.075218 4.545 158.117661 100.0 173.519318 1.978 END IONS BEGIN IONS TITLE=CCMSLIB00010146708 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=MCE-DRUG NAME=N-Acetylhistamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146708 SCANS=16984 41.026093 0.157 41.038666 10.68 42.033916 4.058 43.017818 4.063 43.019985 0.125 43.983791 0.091 44.979355 0.305 45.987198 0.194 46.975163 0.096 46.994976 0.788 48.002773 0.859 48.990753 0.215 49.998562 0.286 51.022987 0.123 52.018253 0.066 53.002251 0.098 54.010063 0.111 54.033878 4.967 55.01791 0.092 55.041683 0.215 56.049484 0.412 60.044388 0.097 60.986481 0.49 61.010593 0.805 62.014076 0.041 62.018337 0.322 62.989811 0.33 63.006393 0.161 63.997662 0.597 64.014259 0.074 65.993416 0.155 67.041641 2.698 68.046036 0.05 68.049454 27.214001 68.052505 0.253 68.055824 0.178 69.044746 0.145 72.937035 0.342 78.033836 0.132 78.996979 0.756 79.021088 1.892 80.024696 0.103 81.016884 0.322 81.044739 0.638 82.052536 0.985 83.060303 3.219 86.059937 0.117 87.906342 0.124 90.947571 0.206 93.044838 0.035 94.052765 0.06 95.045784 0.191 95.049431 0.057 95.051651 0.039 95.054176 0.058 95.056709 0.056 95.060364 100.0 95.063164 1.254 95.066673 0.886 95.071075 0.742 95.074326 0.436 95.07859 0.221 96.044334 0.154 97.00753 1.921 101.013306 0.159 101.514687 0.079 102.011124 0.144 104.994957 0.1 109.010742 0.653 109.512085 0.318 110.008698 0.612 112.086914 12.945 112.0905 0.136 112.094582 0.147 118.016129 0.34 118.517426 0.139 119.014038 0.382 120.940567 0.095 123.008034 0.63 123.509758 0.467 124.006317 0.829 132.013626 0.127 133.011475 0.089 136.087051 6.408 139.000565 0.307 140.979935 0.083 140.996414 0.098 141.016205 0.289 143.011856 0.083 150.951294 0.499 154.097672 12.142 157.011154 0.569 158.01355 0.084 159.006973 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010146709 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=MCE-DRUG NAME=N-Acetylhistamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146709 SCANS=16985 41.038555 2.7 42.033813 0.446 43.017818 7.884 43.019985 0.244 44.979317 0.592 45.987179 0.376 46.975163 0.186 46.994961 1.53 48.002773 1.667 48.990753 0.417 49.998562 0.556 54.033779 0.393 56.049389 0.399 60.044388 0.187 60.986416 0.21 61.010529 1.562 62.018337 0.624 62.989811 0.64 63.006348 0.312 63.997635 1.159 64.014259 0.144 65.993416 0.302 67.041519 1.19 68.049339 21.781 68.05352 0.49 68.055824 0.345 72.936974 0.664 78.996918 1.467 79.02108 3.672 80.024696 0.2 81.016884 0.624 82.052444 0.495 83.060242 6.248 86.059769 0.189 87.906296 0.241 90.947571 0.4 95.045784 0.37 95.060272 100.0 95.066727 1.719 95.071304 1.441 95.074341 0.846 95.07859 0.428 96.044235 0.216 97.0075 3.729 101.013306 0.309 101.514687 0.152 102.011124 0.28 104.994957 0.195 109.010735 1.268 109.512032 0.616 110.008698 1.189 112.086884 24.143 112.094582 0.285 118.016129 0.66 118.517426 0.27 119.014053 0.741 120.940567 0.184 123.008034 1.222 123.509758 0.905 124.006317 1.61 132.013626 0.246 133.011475 0.173 136.087051 12.437 139.000565 0.597 140.979935 0.161 140.996414 0.189 141.016205 0.56 143.011856 0.16 150.951294 0.968 154.097672 23.565001 157.011154 1.104 158.01355 0.163 159.006973 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010146710 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=MCE-DRUG NAME=N-Acetylhistamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146710 SCANS=16986 41.038555 3.729 42.033813 0.616 43.017818 10.89 43.019985 0.336 44.979317 0.818 45.987137 0.519 46.975163 0.257 46.994961 2.113 48.002766 2.302 48.990753 0.576 49.998562 0.767 54.033779 0.543 56.049389 0.551 60.986416 0.29 61.010532 2.031 62.018341 0.862 62.989803 0.885 63.006317 0.388 63.997639 1.266 64.014259 0.199 67.041519 1.644 68.049332 30.083 68.05352 0.677 68.055824 0.477 72.936974 0.917 78.99691 2.026 79.021103 1.079 81.017059 0.211 82.052444 0.684 83.060234 8.629 86.059769 0.261 87.906296 0.333 90.947571 0.552 95.060272 100.0 95.06675 1.78 95.071297 1.179 95.074417 0.964 95.07859 0.405 96.044235 0.298 97.007484 5.15 104.994957 0.269 112.086891 1.361 120.940514 0.255 140.979935 0.222 157.011047 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010146711 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=MCE-DRUG NAME=N-Acetylhistamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146711 SCANS=16987 43.01783 2.179 45.987289 0.146 46.994984 0.257 48.0028 0.363 60.044376 0.187 61.010548 1.562 62.018326 0.487 62.989773 0.368 63.006386 0.312 63.997643 1.159 65.993416 0.302 68.049362 1.131 78.996933 0.229 79.021088 2.919 81.016876 0.472 83.060249 2.294 95.045784 0.37 95.060265 100.0 95.066704 1.719 95.071304 1.441 95.074265 0.846 95.07869 0.428 97.007523 0.935 101.013313 0.309 101.514687 0.146 102.011238 0.235 109.010719 0.972 109.511993 0.616 110.008728 1.189 112.086884 24.143 112.09462 0.261 118.016106 0.209 119.01403 0.346 120.940613 0.181 123.007309 0.185 136.087051 3.226 139.000534 0.597 140.996338 0.189 141.016174 0.56 143.011826 0.16 150.951202 0.538 154.097626 3.634 157.011154 1.104 158.01355 0.163 159.006882 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010146712 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=MCE-DRUG NAME=N-Acetylhistamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146712 SCANS=16988 43.017799 0.855 60.044399 0.208 61.010494 1.499 62.018345 0.287 62.989983 0.156 63.006325 0.178 63.997612 0.634 68.049263 0.29 79.021065 4.912 80.024696 0.267 81.016853 0.835 83.06031 0.92 95.060272 100.0 95.066734 1.928 95.071312 1.37 95.074364 0.969 95.07843 0.396 97.007729 0.168 101.013306 0.37 101.514679 0.204 102.011032 0.374 109.010742 1.697 109.512077 0.789 110.008675 1.552 112.086891 31.659 112.094543 0.381 118.016136 0.883 118.517426 0.362 119.014061 0.992 123.008148 1.635 123.509758 1.211 124.006317 2.153 132.013626 0.329 133.011475 0.231 136.087051 16.638 139.00061 0.642 140.996506 0.222 141.016235 0.626 143.011902 0.175 150.95134 1.294 154.097672 31.525 157.0112 1.258 159.007156 0.291 END IONS BEGIN IONS TITLE=CCMSLIB00010146713 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=MCE-DRUG NAME=N-Acetylhistamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146713 SCANS=16989 41.038548 3.691 42.033802 0.616 43.017807 10.89 43.019985 0.336 43.020996 0.239 44.979298 0.818 45.987152 0.519 46.975185 0.22 46.994953 2.113 48.00275 2.148 48.990749 0.576 49.998569 0.588 54.033779 0.543 56.049362 0.551 60.986416 0.29 61.010521 1.673 62.018333 0.862 62.989803 0.799 63.006298 0.388 63.997616 1.017 64.014259 0.199 67.041519 1.644 68.049324 30.083 68.053528 0.677 68.055763 0.462 68.057877 0.337 72.936958 0.737 78.99691 2.026 79.021118 0.795 82.052467 0.684 83.060226 8.629 86.059776 0.216 90.947479 0.279 95.060257 100.0 95.066742 1.78 95.071251 1.179 95.074417 0.964 95.078697 0.405 96.044182 0.287 97.007477 5.15 104.994957 0.269 112.086899 1.361 120.940613 0.243 157.01091 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010146714 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=MCE-DRUG NAME=N-Acetylhistamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146714 SCANS=16990 43.017822 2.179 45.987289 0.146 46.995026 0.222 48.002827 0.363 60.044415 0.187 61.010548 1.471 62.018314 0.487 62.989792 0.368 63.006359 0.312 63.997643 1.159 65.993416 0.302 68.049355 1.131 78.996941 0.229 79.02108 2.561 81.016846 0.472 83.060257 2.294 95.045815 0.37 95.060265 100.0 95.066689 1.719 95.071289 1.441 95.074326 0.846 95.078621 0.428 97.007515 0.935 101.013313 0.216 101.514687 0.146 102.011261 0.235 109.010712 0.972 109.511955 0.616 110.008743 1.189 112.086876 24.143 112.094582 0.261 118.016106 0.209 119.014099 0.296 123.007141 0.185 136.087051 3.226 139.000534 0.594 140.996338 0.189 141.016159 0.56 143.011826 0.16 150.951279 0.353 154.097626 3.634 157.011154 1.104 158.01355 0.163 159.006958 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010146715 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=MCE-DRUG NAME=N-Acetylhistamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCCc1cnc[nH]1 INCHI=InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) INCHIAUX=XJWPISBUKWZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146715 SCANS=16991 43.01778 0.552 61.010468 1.178 62.018314 0.293 63.99762 0.515 68.049347 0.242 79.021042 3.945 80.024773 0.264 81.01683 0.824 83.06031 0.684 95.060242 100.0 95.066742 1.964 95.071259 1.361 95.074348 0.915 95.078461 0.341 101.013268 0.377 102.011055 0.381 109.010712 1.729 109.511925 0.804 110.008629 1.582 112.086868 32.120998 112.094589 0.388 118.016136 0.9 118.517395 0.369 119.01403 1.01 123.008209 1.666 123.509735 1.234 124.006294 2.194 132.013672 0.336 133.011475 0.235 136.087021 16.952999 139.000748 0.465 141.01622 0.601 150.951309 0.717 154.097641 32.120998 157.011169 1.282 159.007202 0.297 END IONS BEGIN IONS TITLE=CCMSLIB00010146716 PEPMASS=467.2 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=MCE-DRUG NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[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@@]21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=CBGUOGMQLZIXBE-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146716 SCANS=16992 48.983829 8.242 55.054207 6.547 57.033489 7.052 67.054207 6.31 69.069901 3.901 76.978683 16.552999 79.054146 7.63 83.085533 4.281 91.054237 15.176 93.0103 6.218 93.06974 18.937 95.08532 14.055 105.069809 14.964 107.085358 24.274 109.101051 8.265 119.085533 17.35 121.064751 38.860001 121.101112 14.206 128.062149 7.149 131.085403 14.199 133.101379 7.308 135.080353 12.894 143.085464 12.046 145.064621 11.844 145.101578 6.871 147.080475 60.534 149.710907 11.967 149.71344 4.972 149.716003 23.593 149.718521 5.579 157.101349 7.054 158.072433 3.451 159.080566 29.299999 161.096115 12.381 165.070206 3.258 167.062744 7.609 171.057312 23.23 171.080582 32.238998 173.096451 13.42 173.521057 11.113 173.523499 12.33 173.526138 9.846 173.529068 9.344 178.077927 4.835 179.0858 5.221 185.072983 26.718 185.096191 22.830999 187.075638 25.993 190.078049 4.059 192.093521 3.169 193.100952 6.309 194.072952 3.495 195.080688 5.224 205.101486 4.527 207.080811 5.064 208.088516 9.356 209.096756 8.734 213.067902 6.804 213.127792 11.144 215.085907 17.812 218.073212 5.164 219.080948 4.462 221.096359 12.825 222.104187 4.189 223.112167 12.164 229.101624 5.894 230.109665 5.025 231.116928 4.136 232.088394 4.053 233.096497 13.738 234.104248 6.217 235.112396 6.769 247.112106 5.76 248.120056 24.378 249.127701 4.58 253.159027 11.24 261.163849 5.013 262.135406 4.654 263.143372 100.0 264.151062 6.997 277.159302 26.089001 278.167023 42.889 279.174896 75.490997 291.175537 16.103001 301.159302 11.967 309.186157 7.189 319.170288 10.524 327.151001 9.226 337.136749 10.623 345.160767 7.648 355.147034 46.645 373.157837 24.705999 END IONS BEGIN IONS TITLE=CCMSLIB00010146717 PEPMASS=467.2 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=MCE-DRUG NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[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@@]21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=CBGUOGMQLZIXBE-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146717 SCANS=16993 48.983829 13.615 55.054157 10.816 57.033489 11.649 67.054207 10.424 76.978622 27.344999 79.054146 12.605 91.054245 25.07 93.010353 10.272 93.069687 31.284 95.08532 23.219 105.069756 24.719999 107.085358 40.099998 109.101051 13.653 119.085503 28.662001 121.064713 64.195 121.101112 23.468 128.062164 11.81 131.085403 23.455999 133.101379 12.073 135.080353 21.299999 143.085342 19.9 145.064514 19.566 145.101578 11.351 147.08046 100.0 149.710907 19.768999 157.101349 11.653 159.080627 48.402 161.096115 20.452999 167.062744 12.57 171.057297 38.375999 171.080505 53.257999 173.096436 22.169001 173.521057 18.358 173.529068 15.436 185.072983 44.138 185.096161 37.715 187.075653 42.939999 193.100693 10.423 209.097076 14.429 213.067902 11.24 213.127792 18.41 221.096146 19.756001 223.112152 11.247 235.112869 11.182 248.120529 19.528999 253.159027 18.568001 263.143768 59.081001 277.159851 23.49 278.167328 60.332001 279.175323 74.279999 291.175537 26.601 301.159302 19.768999 309.186157 11.875 319.170288 17.386 327.151001 15.242 337.136749 17.549 345.160767 12.634 355.147034 77.056 373.157837 40.813999 END IONS BEGIN IONS TITLE=CCMSLIB00010146718 PEPMASS=467.2 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=MCE-DRUG NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[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@@]21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=CBGUOGMQLZIXBE-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146718 SCANS=16994 48.983829 13.615 55.054157 10.816 57.033489 11.649 67.054207 10.424 76.978622 27.344999 79.054146 12.605 91.054245 25.07 93.010353 10.272 93.069687 31.284 95.08535 23.219 105.069756 24.719999 107.085358 40.099998 109.101051 13.653 119.085503 28.662001 121.064713 64.195 121.101089 23.468 128.062164 11.81 131.085403 23.455999 133.101379 12.073 135.0802 21.299999 143.085342 19.9 145.064514 19.566 145.101578 11.351 147.080536 100.0 157.101349 11.653 159.080627 48.402 161.096252 17.943001 167.062744 12.57 171.080551 53.257999 173.096756 22.169001 173.529068 15.436 185.096359 19.615 187.076004 14.503 193.100693 10.423 209.097076 14.429 221.096146 19.756001 223.112152 11.247 235.112869 11.182 248.120529 19.528999 263.143768 55.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010146719 PEPMASS=467.2 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=MCE-DRUG NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[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@@]21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=CBGUOGMQLZIXBE-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146719 SCANS=16995 121.101166 15.776 147.080338 48.285999 171.057388 25.316999 171.080185 24.989 173.096191 13.936 173.521942 23.823999 185.073105 41.337002 185.096191 38.807999 187.075531 32.752998 213.067902 14.587 213.127823 20.113001 253.159088 17.969999 263.143951 70.501999 277.159424 25.139 278.167542 49.293999 279.175201 96.397003 291.175354 34.521999 301.159424 18.325001 309.186157 15.411 319.169891 22.562 327.150665 17.513 337.13797 17.527 345.160767 16.396 355.146942 100.0 373.158112 52.966999 END IONS BEGIN IONS TITLE=CCMSLIB00010146720 PEPMASS=467.2 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=MCE-DRUG NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)O[C@]1(C(=O)CCl)[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@@]21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=CBGUOGMQLZIXBE-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146720 SCANS=16996 95.085266 20.162001 121.101112 23.584 135.080612 19.436001 147.080399 90.140999 149.710907 31.176001 159.080597 25.660999 161.096008 32.254002 171.057251 60.52 171.080612 54.637001 173.096222 30.091 173.520157 28.267 185.072891 69.607002 185.096039 59.478001 187.075607 67.717003 213.127762 29.032 253.158981 29.282 263.143585 93.172997 277.160187 37.043999 278.167206 95.146004 279.175476 100.0 291.175751 33.174 301.15921 31.176001 319.170746 23.702 327.151276 24.037001 337.135834 27.674999 355.147186 86.065002 373.157166 27.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010146726 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=MCE-DRUG NAME=Salcaprozic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCCCCNC(=O)c1ccccc1O INCHI=InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19) INCHIAUX=NJEKDCUDSORUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146726 SCANS=17002 41.038654 2.835 42.033939 0.171 43.017879 0.782 43.05431 1.475 44.013168 8.862 44.049568 0.285 45.033543 0.542 53.002251 0.677 53.038628 0.744 54.010036 0.268 55.017872 3.064 55.054241 22.827 55.058777 0.33 56.049507 0.746 57.03347 0.499 57.069904 6.446 58.065186 0.458 59.049141 0.48 60.044437 0.22 65.038574 82.140999 65.040894 0.264 67.05423 0.635 69.033508 0.302 69.069817 1.58 70.065086 0.146 72.044373 0.665 75.022903 0.145 77.038605 0.217 79.054184 3.537 80.049461 0.192 81.069847 2.215 82.06514 0.629 83.049103 0.52 83.085487 3.635 86.060036 1.135 91.054207 0.452 93.033508 6.626 95.049095 0.979 95.085526 0.508 96.080826 0.221 97.101173 3.449 100.075806 0.435 100.112091 0.572 105.069893 0.303 107.085526 1.9 109.064713 0.32 109.088783 0.14 111.044083 6.684 114.127785 1.483 120.044342 0.345 121.018799 0.138 121.023293 0.487 121.025703 0.192 121.028435 100.0 121.030762 1.194 121.033607 0.72 121.035011 1.599 121.039314 5.437 121.045082 0.682 121.048866 0.913 124.112106 4.145 125.096169 1.656 138.055038 0.461 142.11615 0.505 142.122696 77.845001 142.125565 0.809 142.129242 0.586 142.132706 0.909 142.149155 0.406 149.714096 0.45 149.716309 0.697 160.133286 22.796 173.518646 0.288 173.523087 0.365 262.143921 36.125 280.154694 5.46 END IONS BEGIN IONS TITLE=CCMSLIB00010146727 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=MCE-DRUG NAME=Salcaprozic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCCCCNC(=O)c1ccccc1O INCHI=InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19) INCHIAUX=NJEKDCUDSORUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146727 SCANS=17003 41.038578 0.514 43.017803 0.779 44.013088 0.315 55.01775 1.741 55.054134 17.204 55.058777 0.333 56.049362 0.518 57.033321 0.478 57.069798 1.424 59.04911 0.394 65.038452 7.342 67.054199 0.639 69.069702 1.592 79.05407 3.562 81.069725 2.231 83.049004 0.481 83.08535 2.602 86.059837 0.318 91.054054 0.365 93.033371 3.709 95.049004 0.986 95.085541 0.512 97.101051 1.832 100.076004 0.313 107.085442 1.792 109.064713 0.323 111.043953 2.785 114.127754 0.615 120.044266 0.348 121.028366 100.0 121.035683 1.61 121.038582 4.697 121.045082 0.686 121.048866 0.919 124.112099 4.07 125.096306 0.402 138.055008 0.464 142.122696 59.111 142.132675 0.915 142.149155 0.409 160.13327 22.959999 173.518646 0.29 173.522812 0.368 262.143829 36.384998 280.154694 5.5 END IONS BEGIN IONS TITLE=CCMSLIB00010146728 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=MCE-DRUG NAME=Salcaprozic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCCCCNC(=O)c1ccccc1O INCHI=InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19) INCHIAUX=NJEKDCUDSORUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146728 SCANS=17004 41.038578 0.514 43.017803 0.779 44.013088 0.315 55.01775 1.741 55.054134 17.204 55.058777 0.333 56.049362 0.518 57.033321 0.478 57.069798 1.424 59.04911 0.394 65.038452 7.342 67.054199 0.639 69.069702 1.592 79.05407 3.562 81.069725 2.231 83.049004 0.481 83.08535 2.602 86.059837 0.318 91.054054 0.365 93.033371 3.709 95.049004 0.986 95.085541 0.512 97.101051 1.832 100.076004 0.313 107.085442 1.792 109.064713 0.323 111.043953 2.785 114.127754 0.615 120.044266 0.348 121.028328 100.0 121.038582 4.697 121.045082 0.686 121.048935 0.919 124.112068 0.936 125.096352 0.385 138.055008 0.464 142.122711 12.526 173.518646 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010146729 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=MCE-DRUG NAME=Salcaprozic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCCCCNC(=O)c1ccccc1O INCHI=InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19) INCHIAUX=NJEKDCUDSORUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146729 SCANS=17005 121.028389 100.0 121.048813 0.799 124.112083 6.956 142.122681 76.319 142.132645 0.998 160.13324 39.105999 173.522812 0.628 262.143799 62.179001 280.154663 9.398 END IONS BEGIN IONS TITLE=CCMSLIB00010146730 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=MCE-DRUG NAME=Salcaprozic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCCCCNC(=O)c1ccccc1O INCHI=InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19) INCHIAUX=NJEKDCUDSORUJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146730 SCANS=17006 121.028404 100.0 121.035683 2.001 121.04882 0.835 124.112114 4.49 125.09626 0.5 142.122696 73.456001 142.132706 1.138 142.149155 0.508 160.133286 28.532 262.143951 18.025999 280.154877 1.168 END IONS BEGIN IONS TITLE=CCMSLIB00010146731 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146731 SCANS=17007 41.038662 6.775 42.033913 1.061 44.049492 1.27 50.015175 1.795 51.022991 43.949001 52.030823 0.958 53.038631 2.576 55.054268 2.927 56.049511 0.894 57.057304 0.679 58.065105 0.647 62.015118 0.821 63.022926 5.122 65.038574 49.048 65.040588 0.518 66.046387 0.267 67.041687 0.287 67.054192 25.673 67.056313 0.301 68.049438 2.563 70.064995 1.688 77.038574 26.238001 77.040604 0.356 78.046417 2.066 79.041695 0.214 79.054131 0.93 80.049484 0.923 81.057373 0.302 81.069832 0.249 82.064972 2.69 83.072853 1.588 91.049767 0.211 91.05423 100.0 91.056831 1.317 91.059669 0.325 93.057335 0.89 93.069832 34.245998 93.072601 0.421 93.075966 0.509 94.06514 2.411 95.049141 25.796 95.051918 0.296 95.072922 1.292 95.085487 6.978 96.080704 2.032 98.096306 0.83 103.054108 3.234 105.044716 1.849 108.080772 1.375 109.088638 0.721 115.054344 0.181 121.064697 1.903 122.096466 0.241 124.107185 0.478 124.109497 0.181 124.112015 96.412003 124.117401 0.753 124.120796 1.091 124.133171 0.547 125.119781 1.165 140.107117 0.627 142.122696 9.851 149.714096 0.268 149.716858 0.515 173.520447 0.486 173.523911 1.087 260.165009 0.399 290.175537 70.052002 END IONS BEGIN IONS TITLE=CCMSLIB00010146732 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146732 SCANS=17008 44.049419 1.637 57.05724 0.969 58.064987 0.565 65.038361 0.689 67.054054 11.452 68.049347 1.736 70.064957 2.409 77.038414 3.079 79.054008 1.328 82.064926 3.839 83.07283 2.266 91.054062 17.589001 93.069687 48.887001 93.075966 0.727 95.048981 7.01 95.07283 1.112 95.085358 3.47 96.080605 2.901 98.096176 1.007 103.054047 4.617 105.044624 1.365 109.088638 0.734 121.064697 2.717 124.111923 84.960999 124.120613 1.558 124.133171 0.781 125.119781 1.663 140.107117 0.895 142.122696 3.27 173.520447 0.694 173.523911 1.552 260.165009 0.569 290.175537 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146733 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146733 SCANS=17009 44.049435 3.348 57.057251 1.983 58.064987 1.156 65.038361 1.409 67.054054 23.426001 68.049347 3.551 70.064941 4.928 77.038429 6.298 79.054008 2.717 82.064934 7.853 83.07283 4.636 91.054077 35.978001 93.069702 100.0 93.075912 1.315 95.048981 14.339 95.072845 2.274 95.085365 7.097 96.080605 5.934 98.096245 2.06 103.05407 9.444 105.044624 2.792 109.088638 1.502 121.064751 5.558 124.112022 72.846001 140.107117 1.831 142.122635 6.688 173.523911 3.174 END IONS BEGIN IONS TITLE=CCMSLIB00010146734 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146734 SCANS=17010 93.069435 2.401 124.111694 27.327999 173.52092 0.694 260.164398 0.569 290.175507 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146735 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146735 SCANS=17011 44.049393 1.11 57.05722 0.868 67.054054 4.229 70.064972 1.757 77.038361 1.175 82.064911 2.767 83.072823 0.978 91.054024 8.01 93.069679 53.43 93.076012 0.856 95.048965 1.883 95.072807 0.931 95.085342 3.23 96.080589 1.808 98.096085 0.959 103.053917 0.948 121.064644 2.902 124.111946 100.0 124.120613 1.834 124.133171 0.919 125.119781 1.957 142.122787 2.263 173.519852 0.661 260.165619 0.654 290.176025 8.803 END IONS BEGIN IONS TITLE=CCMSLIB00010146736 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146736 SCANS=17012 44.049446 3.348 57.057251 1.983 58.064987 1.156 65.038361 1.409 67.054062 23.426001 68.049362 3.551 70.064941 4.928 77.038429 6.298 79.054008 2.717 82.064911 7.853 83.072792 4.636 91.054077 35.978001 93.069702 100.0 93.075912 1.315 95.048981 14.339 95.072899 2.274 95.085373 7.097 96.080643 5.934 98.096245 2.06 103.054054 9.444 105.044617 2.451 109.088638 1.502 121.064789 5.558 124.112015 72.846001 140.107025 1.831 142.122696 6.688 173.523849 3.174 END IONS BEGIN IONS TITLE=CCMSLIB00010146737 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146737 SCANS=17013 93.069427 2.401 124.111687 27.327999 173.52092 0.694 260.164398 0.569 290.175446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146738 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=MCE-DRUG NAME=ATROPINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 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-PJPHBNEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146738 SCANS=17014 44.049381 1.11 57.05722 0.868 67.054024 4.229 70.064949 1.757 77.038361 1.175 82.064903 2.767 83.072838 0.978 91.054024 8.01 93.069664 53.43 93.076012 0.856 95.048912 1.789 95.072807 0.931 95.08535 3.23 96.080528 1.808 98.096039 0.959 103.053947 0.948 121.064621 2.902 124.111931 100.0 124.120613 1.834 124.133171 0.919 125.119843 1.957 142.122726 2.263 173.519852 0.661 260.165619 0.654 290.176086 8.803 END IONS BEGIN IONS TITLE=CCMSLIB00010146744 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146744 SCANS=17020 41.038647 5.473 42.033836 0.411 43.054287 5.633 44.049465 1.96 45.033405 7.724 53.013504 0.203 53.038647 0.254 56.049454 33.740002 56.052563 0.526 58.064957 3.309 63.022987 0.395 65.038589 1.163 68.04937 1.318 69.05278 0.43 69.057121 0.434 70.064919 1.534 72.08062 11.949 74.059883 28.610001 74.064766 0.777 74.067154 0.729 75.043732 1.276 79.054031 1.229 84.080719 0.777 85.075859 0.641 89.038422 3.466 91.054169 4.247 95.049164 0.632 98.096207 8.694 99.091461 3.692 100.094841 1.303 100.111679 0.474 103.054428 0.216 104.062103 0.247 105.069748 2.254 107.049049 8.593 115.054253 1.573 116.106812 100.0 116.11071 1.354 116.113251 0.365 116.116135 1.485 116.121223 1.555 116.125687 1.021 117.069794 0.536 119.049049 2.28 119.085533 0.649 121.064537 1.247 126.046425 0.226 133.064682 4.112 137.059753 0.771 144.080856 0.286 145.064713 1.659 147.080383 4.684 149.715439 0.782 149.717987 0.427 162.091354 3.328 163.053635 0.244 163.074982 0.799 173.51622 0.421 173.52243 0.567 173.526093 0.39 173.532516 0.423 179.025742 0.462 180.029846 0.756 189.021545 0.681 190.025772 0.595 204.138458 3.99 222.148834 2.761 326.080353 7.878 326.23291 45.027 327.07608 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010146745 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146745 SCANS=17021 41.038513 1.011 42.033836 0.468 43.054192 1.456 44.049416 2.235 45.033405 8.81 56.049343 30.136999 56.052563 0.6 58.064957 3.774 68.04937 1.503 69.05278 0.49 69.057121 0.495 70.064919 1.749 72.080498 13.628 74.059769 32.631001 74.064766 0.886 74.067154 0.831 75.043732 1.455 79.053978 1.401 84.080719 0.886 85.075859 0.731 89.038399 3.953 91.054016 4.844 98.096115 9.916 99.091423 4.21 100.094841 1.486 100.111679 0.541 105.06974 2.571 107.049042 9.8 116.106606 100.0 116.116135 1.694 116.121223 1.773 116.125687 1.164 117.069595 0.612 119.048973 2.601 121.064537 1.422 133.064651 4.69 137.059784 0.879 145.064636 1.892 147.080231 4.006 162.091202 2.76 163.074646 0.911 173.51622 0.48 173.522278 0.647 173.532516 0.482 179.025742 0.527 180.029846 0.863 189.021545 0.777 190.025772 0.678 204.138336 3.055 222.148834 3.149 326.080353 8.986 326.23291 51.355 327.07608 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010146746 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146746 SCANS=17022 41.038513 3.219 42.033836 1.492 43.054192 4.635 44.04945 7.118 45.033428 28.056999 56.049374 95.980003 56.052563 1.911 58.065014 12.019 68.04937 4.788 69.05278 1.562 69.057121 1.577 70.064919 5.571 72.080597 30.849001 74.05986 100.0 74.064667 1.965 74.067207 1.573 75.04393 2.056 79.053978 4.463 84.080719 2.822 85.075859 2.327 89.038399 12.59 91.054085 15.426 98.096268 10.324 99.091515 13.409 100.095009 4.732 100.111679 1.722 105.06974 8.186 107.049049 31.212 116.10688 27.538 117.069595 1.948 119.049019 8.283 121.064674 4.529 133.064713 14.937 137.059784 2.8 145.064835 5.833 147.080261 3.836 179.025742 1.678 180.029846 2.748 189.021545 2.475 190.025772 2.16 END IONS BEGIN IONS TITLE=CCMSLIB00010146747 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146747 SCANS=17023 44.049347 1.211 45.033352 3.355 56.049232 6.815 58.064823 1.712 72.080437 14.113 74.059715 33.792 74.064804 0.917 74.067123 0.861 75.043648 1.507 91.053909 2.287 98.096077 10.269 99.091225 1.906 100.094543 0.85 107.049004 2.048 116.106628 100.0 116.116119 1.589 116.121239 1.677 116.12571 1.206 119.048805 0.666 121.064209 0.596 133.064499 2.107 145.064468 1.96 147.080246 4.149 162.09108 2.859 163.074646 0.944 173.516266 0.497 173.522278 0.67 173.532516 0.5 204.138428 3.164 222.148712 0.904 326.080322 5.228 326.233093 9.311 327.07605 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010146748 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146748 SCANS=17024 45.033371 0.619 56.049194 1.1 72.080437 3.684 74.059669 8.029 74.064819 0.547 91.053886 0.832 98.096054 2.709 99.091347 0.486 116.106567 100.0 116.116142 1.694 116.121208 1.773 116.125656 1.056 145.064529 0.617 147.080154 1.135 162.091827 0.555 173.516174 0.464 204.138168 1.773 222.148865 3.149 326.080353 8.986 326.23288 51.355 327.07608 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010146749 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146749 SCANS=17025 41.038513 3.219 42.033836 1.492 43.054192 4.635 44.04945 7.118 45.033432 28.056999 56.049377 95.980003 56.052563 1.911 58.065022 12.019 68.04937 4.788 69.05278 1.562 69.057121 1.577 70.064919 5.571 72.080597 30.849001 74.05986 100.0 74.064667 1.965 74.067207 1.573 75.04393 2.056 79.053978 4.463 84.080719 2.822 85.075859 2.327 89.038422 12.59 91.054108 15.426 98.096245 10.324 99.091515 13.409 100.095009 4.732 100.111679 1.722 105.069801 8.186 107.049057 31.212 116.106895 27.538 117.069595 1.948 119.049004 8.283 121.064674 4.529 133.064743 14.937 137.059784 2.8 145.064835 5.833 147.080261 3.836 179.025742 1.678 180.029846 2.748 189.021545 2.475 190.025772 2.16 END IONS BEGIN IONS TITLE=CCMSLIB00010146750 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146750 SCANS=17026 44.049347 1.211 45.033333 3.355 56.04921 6.815 58.064823 1.712 72.080414 14.113 74.059677 33.792 74.064804 0.917 74.067123 0.861 75.043648 1.507 91.053833 2.287 98.096039 10.269 99.091225 1.906 100.094543 0.85 107.048927 2.048 116.106567 100.0 116.116119 1.589 116.121239 1.677 116.12571 1.206 119.048805 0.666 121.064209 0.596 133.064407 2.107 145.064362 1.96 147.08017 4.149 162.090988 2.859 163.074646 0.944 173.516266 0.497 173.532516 0.5 204.138184 3.164 222.148712 0.904 326.080322 5.228 326.232849 9.311 327.07605 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010146751 PEPMASS=326.233 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=MCE-DRUG NAME=BISOPROLOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146751 SCANS=17027 45.033371 0.619 56.049194 1.1 72.080429 3.684 74.059669 8.029 74.064819 0.547 91.053886 0.832 98.096046 2.709 99.091347 0.486 116.106567 100.0 116.116142 1.694 116.121208 1.773 116.125656 1.056 145.064529 0.617 147.080154 1.135 162.091827 0.555 173.516174 0.464 204.138168 1.773 222.148895 3.149 326.080353 8.986 326.23288 51.355 327.07608 0.798 END IONS BEGIN IONS TITLE=CCMSLIB00010146752 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146752 SCANS=17028 50.015209 0.374 51.022991 3.389 52.0308 1.842 53.038631 1.168 54.046471 0.942 55.801842 0.622 57.057247 1.047 63.022926 1.677 64.030769 2.799 65.038589 16.516001 77.038567 14.774 78.046402 26.891001 79.054222 7.397 80.049484 1.496 80.062057 0.506 88.075539 0.82 91.05423 1.166 92.025665 14.318 92.036873 0.462 92.049461 2.105 93.033485 2.36 94.041313 0.404 95.049149 15.698 104.049484 8.859 105.044739 2.005 105.05732 2.0 106.065147 10.648 107.049141 2.618 107.060402 4.795 107.072975 3.277 108.056976 18.318001 109.064812 1.204 111.044106 0.914 117.05732 0.752 118.065125 1.106 119.072975 0.904 120.044403 2.836 120.068253 0.287 120.080864 0.574 121.052269 0.293 121.064835 0.894 122.072578 1.067 125.059723 9.464 131.073044 0.309 132.080643 0.79 134.060104 15.016 135.055359 6.189 135.067917 100.0 135.072601 0.973 136.07576 1.827 146.060104 0.288 147.067841 0.464 148.075745 0.996 149.083633 1.366 149.705383 0.588 149.712845 1.172 149.71611 2.828 149.719238 0.917 149.72435 0.796 149.731262 0.437 150.078873 8.206 150.091507 11.286 160.075836 0.471 162.091507 5.175 163.09935 2.066 164.107101 0.972 165.10257 3.747 173.514938 0.643 173.520615 1.081 173.524124 1.23 173.527985 1.099 173.532852 0.704 177.078583 0.649 178.086487 41.945 182.118256 0.841 192.102158 10.136 193.098083 1.238 193.110016 95.774002 193.117844 0.355 193.120377 0.565 207.112915 1.367 208.121048 14.739 212.050003 0.624 233.053055 1.482 246.0849 0.904 290.055511 0.777 320.065491 1.479 381.097687 2.225 389.119568 0.978 393.099762 0.614 395.112946 0.613 405.174194 1.114 416.210449 0.7 419.131561 0.639 439.140228 3.031 440.145721 1.221 451.161041 1.849 456.143829 1.364 471.166443 6.57 502.205902 17.26 END IONS BEGIN IONS TITLE=CCMSLIB00010146753 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146753 SCANS=17029 55.801842 1.118 57.057182 1.883 88.075539 1.475 108.056999 1.778 122.072525 1.919 132.080322 1.027 134.060791 1.13 135.067947 64.019997 136.075653 1.419 148.075821 1.214 149.083649 1.244 149.719238 1.649 150.078857 3.379 150.091766 2.252 162.091599 6.414 163.09938 3.009 164.107117 1.453 165.102905 3.083 173.514938 1.157 173.519989 1.945 173.524048 2.076 173.528702 1.977 173.532852 1.267 177.078537 1.168 178.086563 17.417 182.118439 1.513 192.10228 9.959 193.110138 100.0 207.112869 1.137 208.121277 16.665001 233.053055 2.667 246.0849 1.626 290.055511 1.397 320.065491 2.66 381.097687 4.002 389.119568 1.759 393.099762 1.104 395.112946 1.104 405.174194 2.004 416.210449 1.258 419.131561 1.15 439.140228 5.453 440.145721 2.196 451.161041 3.326 456.143829 2.454 471.166443 11.818 502.205902 31.047001 END IONS BEGIN IONS TITLE=CCMSLIB00010146754 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146754 SCANS=17030 57.057182 2.941 88.075851 1.648 108.056999 2.778 122.072525 2.997 132.080322 1.604 134.060791 1.765 135.067963 100.0 136.075653 2.217 148.075821 1.897 149.083649 1.943 150.078857 5.278 150.091766 3.518 162.091522 10.018 163.099457 4.7 164.107117 2.27 165.102905 4.816 173.519791 2.882 177.078537 1.825 178.086594 27.205999 192.10231 15.555 193.110199 74.75 207.112595 1.593 208.121262 26.031 233.053055 4.165 246.0849 2.54 290.055511 2.182 381.097687 6.251 389.119568 2.748 393.099762 1.724 395.112946 1.724 419.131561 1.796 439.139648 8.517 440.146515 2.423 END IONS BEGIN IONS TITLE=CCMSLIB00010146755 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146755 SCANS=17031 55.801842 3.602 149.719238 5.31 173.514938 3.725 173.524048 6.686 173.532852 4.08 471.164948 4.459 502.205902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146756 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146756 SCANS=17032 88.075317 1.475 135.067902 16.973 162.091751 3.005 163.099274 2.0 173.520187 1.945 173.528702 1.977 178.086502 9.375 182.118439 1.513 192.102234 5.315 193.110107 100.0 207.113113 1.137 208.121292 10.054 320.065491 2.66 405.174194 2.004 416.210449 1.258 439.1409 4.715 440.145172 2.196 451.161041 3.326 456.143829 2.454 471.166626 11.818 END IONS BEGIN IONS TITLE=CCMSLIB00010146757 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146757 SCANS=17033 57.057182 2.941 88.075851 1.648 108.056999 2.778 122.072525 2.997 132.080322 1.604 134.060791 1.765 135.067963 100.0 136.075653 2.217 148.075821 1.897 149.083649 1.943 150.078857 5.278 150.091766 3.518 162.091522 10.018 163.099457 4.7 164.107117 2.27 165.102905 4.816 177.078537 1.825 178.086594 27.205999 192.10231 15.555 193.110199 74.75 207.112595 1.593 208.121262 26.031 233.053055 4.165 246.0849 2.54 290.055511 2.182 381.097687 6.251 389.119568 2.748 393.099762 1.724 395.112946 1.724 419.131561 1.796 439.139648 8.517 440.146515 2.423 END IONS BEGIN IONS TITLE=CCMSLIB00010146758 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146758 SCANS=17034 55.801842 3.602 149.719238 5.31 173.524048 6.686 471.164948 4.459 502.205658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146759 PEPMASS=502.206 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=MCE-DRUG NAME=PND-1186 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32) INCHIAUX=IGUBBWJDMLCRIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146759 SCANS=17035 88.075317 1.475 135.067902 16.973 162.091751 3.005 163.099274 2.0 173.520187 1.945 178.086502 9.375 182.118439 1.513 192.102234 5.315 193.110107 100.0 207.113113 1.137 208.121292 10.054 320.065491 2.66 405.174194 2.004 416.210449 1.258 439.1409 4.715 440.145172 2.196 451.161041 3.326 456.143829 2.454 471.166626 11.818 END IONS BEGIN IONS TITLE=CCMSLIB00010146760 PEPMASS=528.324 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=MCE-DRUG NAME=Gemcitabine elaidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O INCHI=InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1 INCHIAUX=HESSNRGIEVBPRB-QDDPNBLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146760 SCANS=17036 40.018265 2.085 42.033905 3.14 43.017918 0.497 43.029167 0.55 44.013165 0.431 45.033577 0.724 47.012794 0.746 51.004131 3.3 52.018223 7.347 55.054085 4.04 57.069725 1.032 59.029171 13.399 63.024147 0.276 67.029076 4.583 67.05407 2.425 68.013092 3.869 69.044708 6.32 69.06971 3.677 71.023987 0.355 71.029213 0.256 73.028397 0.689 79.035378 4.514 79.054062 1.017 81.069649 2.447 83.085251 1.641 87.024048 7.143 89.019691 0.392 93.069771 1.355 94.03997 3.543 95.023987 22.962 95.026749 0.373 95.085243 2.053 97.100967 0.79 107.030296 1.941 109.101189 0.728 112.045982 0.416 112.050476 100.0 112.054359 0.99 112.056442 0.312 112.058746 0.746 119.085274 0.549 121.100945 1.188 135.025223 1.034 135.116776 0.531 149.713959 0.6 149.717148 1.356 153.035904 0.383 173.518036 0.768 173.522537 0.928 173.525879 1.909 264.079224 29.353001 265.25354 0.561 417.282013 0.862 528.323486 1.241 END IONS BEGIN IONS TITLE=CCMSLIB00010146761 PEPMASS=528.324 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=MCE-DRUG NAME=Gemcitabine elaidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O INCHI=InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1 INCHIAUX=HESSNRGIEVBPRB-QDDPNBLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146761 SCANS=17037 55.054085 9.743 57.069725 2.49 59.029049 1.282 67.05407 5.849 69.06971 8.867 79.054062 2.452 81.069649 5.902 83.085251 3.958 87.023926 2.134 93.069771 3.267 95.023872 3.484 95.085243 4.952 97.100967 1.905 109.101189 1.757 112.050308 100.0 112.058746 1.799 119.085274 1.324 121.100945 2.866 135.116776 1.281 149.718552 1.337 173.518036 1.851 173.52597 4.605 264.079224 70.793999 265.25354 1.353 417.282013 2.078 528.323486 2.994 END IONS BEGIN IONS TITLE=CCMSLIB00010146762 PEPMASS=528.324 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=MCE-DRUG NAME=Gemcitabine elaidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O INCHI=InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1 INCHIAUX=HESSNRGIEVBPRB-QDDPNBLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146762 SCANS=17038 112.050232 9.055 149.718552 1.889 173.525879 6.504 264.079224 100.0 528.323486 4.229 END IONS BEGIN IONS TITLE=CCMSLIB00010146763 PEPMASS=528.324 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=MCE-DRUG NAME=Gemcitabine elaidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O INCHI=InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1 INCHIAUX=HESSNRGIEVBPRB-QDDPNBLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146763 SCANS=17039 55.054085 9.743 57.069725 2.49 59.029049 1.282 67.05407 5.849 69.06971 8.867 79.054062 2.452 81.069695 5.902 83.08532 3.958 87.023926 2.134 93.069771 3.267 95.023872 3.484 95.085342 4.952 97.10099 1.905 109.101189 1.757 112.050369 100.0 112.05806 1.799 121.101044 2.866 135.116776 1.281 173.518036 1.851 END IONS BEGIN IONS TITLE=CCMSLIB00010146764 PEPMASS=528.324 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=MCE-DRUG NAME=Gemcitabine elaidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O INCHI=InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1 INCHIAUX=HESSNRGIEVBPRB-QDDPNBLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146764 SCANS=17040 81.069489 2.336 83.085121 3.234 95.08506 3.878 97.100945 2.123 112.050179 62.861 112.059586 2.232 119.085274 1.989 121.100784 2.722 173.526154 3.586 264.079224 100.0 265.25354 2.032 417.282013 3.121 END IONS BEGIN IONS TITLE=CCMSLIB00010146765 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146765 SCANS=17041 40.030865 0.075 41.026134 0.125 42.033974 0.048 43.017979 0.125 45.987087 0.109 46.994919 0.358 47.759914 0.126 47.76252 0.084 50.015202 6.026 51.023022 2.733 52.018276 0.292 52.030857 1.008 53.00227 0.093 53.038662 0.436 54.033916 0.467 54.046501 0.197 61.007343 0.073 61.010578 0.414 62.015167 0.737 62.018414 0.607 63.022991 4.683 63.997589 0.238 64.018318 0.049 64.030815 1.014 65.038635 3.365 66.033897 0.046 66.046448 3.774 67.04171 1.09 68.049522 0.105 68.997147 0.276 73.007278 0.053 74.015152 11.512 74.01757 0.13 75.010406 0.845 75.02298 2.949 76.018227 0.807 76.03083 3.975 77.026054 0.376 77.038643 0.162 78.033897 2.992 79.021194 0.948 79.041702 3.332 80.049538 0.984 81.033707 0.045 86.015137 0.144 87.02301 0.551 88.018234 0.067 89.038651 15.507 89.041336 0.263 89.043739 0.044 90.033928 0.081 90.043205 0.068 90.046471 14.856 90.049026 0.222 91.041748 0.221 91.054321 0.326 92.049553 3.984 93.021111 0.058 93.057373 18.792999 93.060066 0.239 94.041428 0.143 95.036598 0.209 95.049271 0.154 96.044472 2.644 98.015205 0.065 99.010452 0.283 99.023018 0.18 100.018303 0.13 100.030861 11.162 100.034676 0.062 101.026123 2.86 101.038788 0.083 102.033913 4.589 103.041748 0.606 104.049553 0.751 105.057266 0.219 107.048927 0.111 110.060158 1.598 112.018196 0.051 112.039429 0.098 115.041916 0.061 116.049614 2.643 117.052422 0.138 117.057396 32.376999 117.06115 0.27 117.063782 0.082 117.065796 0.214 118.041428 0.14 119.036797 0.066 119.049385 0.126 120.04451 3.419 121.052277 0.638 124.039536 0.097 126.034019 0.084 127.036217 0.125 127.041756 24.917999 127.043961 0.258 127.046791 0.173 127.04895 0.073 128.049637 0.402 129.044968 0.083 130.028885 4.277 130.04007 0.217 131.036682 0.44 132.044495 0.638 133.052322 0.911 134.060242 0.415 135.080444 0.101 144.044571 1.411 145.025391 0.407 145.03064 0.261 145.035721 0.061 145.041656 0.087 145.045578 0.179 145.052322 100.0 145.054947 0.842 145.058273 0.721 145.062393 0.794 145.064865 0.087 145.067047 0.062 145.070679 0.049 145.073364 0.391 145.079239 0.492 145.086884 0.202 145.094452 0.097 146.060211 0.064 148.029663 0.075 148.032486 0.232 148.039474 32.247002 148.045837 0.222 148.048248 0.069 148.050537 0.064 149.047333 9.108 149.715668 0.158 149.717926 0.057 160.039566 0.631 161.047348 1.826 173.521423 0.078 177.042404 2.371 178.958267 0.125 179.954712 0.298 190.992798 0.115 191.004608 0.342 191.013245 0.246 191.045517 52.490002 191.07814 0.292 191.086304 0.416 191.097229 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010146766 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146766 SCANS=17042 45.987087 0.179 46.994919 0.589 47.759914 0.206 47.76252 0.138 61.010578 0.681 62.018414 0.998 63.997589 0.391 66.046272 0.489 79.021194 1.558 79.041542 2.058 89.038429 1.01 90.046242 6.959 93.05722 5.445 95.036476 0.344 96.044182 0.593 100.030434 0.308 104.049461 0.509 105.057213 0.361 107.048927 0.182 116.049339 0.466 117.05722 22.971001 117.065796 0.352 120.044472 1.091 121.052246 1.049 124.039719 0.16 127.041595 14.031 131.036591 0.49 132.044449 1.05 133.052322 1.497 134.060211 0.191 135.080444 0.166 144.044449 1.083 145.025391 0.669 145.03064 0.43 145.052277 100.0 145.062714 1.306 145.073364 0.642 145.079239 0.809 145.086884 0.331 145.094452 0.159 148.039444 8.102 149.047348 2.291 160.039536 1.038 161.047348 3.001 173.521423 0.129 177.042404 3.898 178.958267 0.205 179.954712 0.489 190.992798 0.19 191.004608 0.563 191.013245 0.405 191.045517 86.286003 191.07814 0.48 191.086304 0.683 191.097229 0.174 END IONS BEGIN IONS TITLE=CCMSLIB00010146767 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146767 SCANS=17043 45.987087 0.26 46.994873 0.856 61.010513 0.753 62.018291 0.872 63.997551 0.568 66.046272 0.711 79.021027 0.853 79.041466 2.99 89.038429 1.468 90.046234 10.113 93.057106 5.424 95.036491 0.457 96.044182 0.862 100.030434 0.448 104.049385 0.74 105.057106 0.524 116.049339 0.677 117.057198 33.379002 117.065796 0.512 120.044464 0.934 121.052177 0.714 127.041588 20.389 131.036423 0.38 132.044434 1.525 133.052246 1.417 134.060211 0.277 144.044418 1.573 145.025299 0.533 145.052185 100.0 145.062714 1.897 145.072983 0.806 145.078995 0.783 145.086975 0.29 148.039337 5.952 149.047272 1.783 160.039459 1.508 161.04718 0.605 177.042358 5.665 END IONS BEGIN IONS TITLE=CCMSLIB00010146768 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146768 SCANS=17044 47.759914 0.239 47.76252 0.159 61.010742 0.333 62.018543 0.772 79.021278 1.805 79.041725 0.83 93.057365 3.131 95.036537 0.202 120.044472 0.598 121.052277 0.429 131.036957 0.22 133.052673 0.162 135.080444 0.192 145.025528 0.24 145.052414 33.793999 145.079361 0.271 148.039505 4.36 149.047394 1.175 161.047348 3.478 178.958267 0.237 179.954712 0.567 190.992798 0.22 191.004608 0.652 191.013245 0.469 191.045502 100.0 191.07814 0.556 191.086304 0.792 191.097229 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010146769 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146769 SCANS=17045 46.995003 0.305 61.010555 0.681 62.018406 0.998 63.997654 0.24 79.021133 0.788 79.041565 2.046 90.046341 0.69 93.057236 5.445 95.036438 0.344 104.049675 0.192 105.057335 0.324 107.048927 0.182 117.05732 4.818 120.044479 1.091 121.052269 1.049 124.039719 0.16 127.04171 1.831 131.03653 0.49 132.044495 0.548 133.052338 1.497 144.044556 0.356 145.025406 0.669 145.03064 0.43 145.052322 100.0 145.073685 0.642 145.079361 0.809 145.086823 0.331 145.094452 0.159 148.039474 8.102 149.047379 2.291 160.039612 0.971 161.047379 2.245 173.521423 0.129 177.042496 1.842 191.045639 2.268 END IONS BEGIN IONS TITLE=CCMSLIB00010146770 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146770 SCANS=17046 45.987087 0.26 46.994854 0.856 61.01049 0.753 62.018284 0.872 63.997551 0.568 66.046272 0.711 79.021049 0.853 79.041466 2.99 89.038406 1.468 90.046227 10.113 93.057106 5.424 95.036491 0.457 96.044159 0.862 100.030434 0.448 104.049385 0.74 105.057106 0.524 116.049339 0.677 117.057198 33.379002 117.065796 0.512 120.044403 0.934 121.052177 0.714 127.041588 20.389 131.036423 0.38 132.044434 1.525 133.0522 1.417 134.060211 0.277 144.044434 1.573 145.025299 0.533 145.052185 100.0 145.062561 1.897 145.072983 0.806 145.078995 0.783 145.086975 0.29 148.039352 5.952 149.047256 1.783 160.039505 1.508 161.04718 0.605 177.042389 5.665 END IONS BEGIN IONS TITLE=CCMSLIB00010146771 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146771 SCANS=17047 47.759914 0.239 47.76252 0.159 61.010742 0.333 62.018597 0.772 79.021332 1.805 79.041801 0.83 93.057419 3.131 95.036537 0.202 120.044472 0.598 121.052277 0.429 131.036957 0.22 133.052673 0.162 145.025528 0.24 145.052475 33.793999 145.079361 0.271 148.039536 4.36 149.047485 1.175 161.047379 3.478 178.958267 0.237 179.954712 0.567 190.992798 0.22 191.004608 0.652 191.013245 0.469 191.045517 100.0 191.07814 0.556 191.086349 0.792 191.097229 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010146772 PEPMASS=191.045 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=MCE-DRUG NAME=NITROXOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1c2cccnc2c(O)cc1 INCHI=InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H INCHIAUX=RJIWZDNTCBHXAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146772 SCANS=17048 46.995003 0.305 61.010559 0.681 62.018414 0.998 63.997654 0.24 79.021149 0.788 79.041557 2.046 90.046364 0.69 93.057243 5.445 95.036438 0.344 104.049675 0.192 105.057335 0.324 117.05732 4.818 120.044487 1.091 121.052246 1.049 124.039719 0.16 127.041718 1.831 131.03653 0.49 132.044495 0.548 133.052322 1.497 144.044556 0.356 145.025406 0.669 145.03064 0.43 145.052322 100.0 145.073685 0.642 145.079376 0.809 145.086823 0.331 145.094452 0.159 148.03949 8.102 149.047379 2.291 160.039505 0.971 161.047409 2.245 173.521423 0.129 177.042496 1.842 191.045685 2.268 END IONS BEGIN IONS TITLE=CCMSLIB00010146773 PEPMASS=237.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Methazolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ INCHIAUX=FLOSMHQXBMRNHR-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146773 SCANS=17049 42.033905 0.173 43.017773 2.97 43.019962 0.136 43.029114 0.315 44.979416 0.08 45.044739 0.427 46.995075 0.123 48.750607 0.26 55.029121 0.067 57.040756 0.046 57.044697 65.82 57.047752 1.064 57.051071 0.33 58.995045 0.066 59.990269 2.723 61.010475 0.253 63.985203 0.249 70.995018 0.062 71.990265 0.122 72.998055 0.6 73.039558 0.308 74.00592 0.37 75.001205 0.145 79.980057 6.667 79.982224 0.094 84.055733 0.044 89.016823 0.152 114.996155 0.413 115.020332 0.065 116.027718 5.289 116.029884 0.054 118.991096 0.213 131.038742 0.097 132.02272 0.58 149.713852 0.093 149.717148 0.17 173.523926 0.092 173.526352 0.049 176.971298 0.203 194.958435 0.421 194.967957 0.217 194.971069 0.058 194.983978 0.195 194.990143 0.581 194.992294 0.365 195.000717 100.0 195.009018 0.519 195.011292 0.636 195.01442 0.318 195.017365 0.048 195.020248 0.124 195.034134 0.358 195.042648 0.417 195.055374 0.178 237.011627 3.754 END IONS BEGIN IONS TITLE=CCMSLIB00010146774 PEPMASS=237.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Methazolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ INCHIAUX=FLOSMHQXBMRNHR-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146774 SCANS=17050 43.017773 5.078 43.019962 0.233 43.028923 0.21 45.044628 0.515 48.748459 0.182 48.751163 0.242 57.044548 55.761002 57.047955 1.819 57.051182 0.563 59.990078 1.125 61.010418 0.432 72.997849 0.342 73.039352 0.252 79.979836 3.264 114.996155 0.406 116.02755 4.261 118.991112 0.222 132.02269 0.438 176.971298 0.347 194.958435 0.72 194.967957 0.37 195.000809 100.0 195.034317 0.612 195.042648 0.713 195.055374 0.305 237.011627 6.417 END IONS BEGIN IONS TITLE=CCMSLIB00010146775 PEPMASS=237.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Methazolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ INCHIAUX=FLOSMHQXBMRNHR-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146775 SCANS=17051 43.017746 9.106 43.019962 0.417 43.028923 0.376 45.044628 0.923 57.04454 100.0 57.047955 3.262 57.049541 2.544 57.051182 1.01 57.053074 0.452 59.990078 2.017 61.010387 0.774 72.997849 0.614 73.039352 0.452 79.979836 5.853 114.996155 0.728 116.027534 7.641 118.991112 0.398 132.022629 0.786 195.000854 17.267 END IONS BEGIN IONS TITLE=CCMSLIB00010146776 PEPMASS=237.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Methazolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ INCHIAUX=FLOSMHQXBMRNHR-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146776 SCANS=17052 43.017754 1.86 48.748459 0.183 48.751163 0.243 57.044563 7.251 57.047951 0.251 61.010471 0.252 116.027718 0.433 132.022781 0.252 176.972122 0.266 194.958496 0.662 194.967575 0.372 195.000824 100.0 195.034317 0.614 195.042786 0.711 195.055252 0.306 237.011902 0.504 END IONS BEGIN IONS TITLE=CCMSLIB00010146777 PEPMASS=237.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Methazolamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ INCHIAUX=FLOSMHQXBMRNHR-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146777 SCANS=17053 43.017998 0.794 57.044922 0.842 176.970657 0.347 194.958389 0.72 194.968414 0.304 195.000778 100.0 195.042511 0.713 195.055527 0.256 237.011612 6.417 END IONS BEGIN IONS TITLE=CCMSLIB00010146778 PEPMASS=309.065 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=MCE-DRUG NAME=AR-A014418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 INCHI=InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17) INCHIAUX=YAEMHJKFIIIULI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146778 SCANS=17054 41.038704 0.291 50.015217 0.93 51.023026 7.418 52.030853 5.363 53.038673 1.172 55.017933 0.653 55.054287 0.188 63.022991 0.71 65.038635 7.06 67.054306 0.252 74.930901 15.092 74.933395 0.166 76.030823 0.454 77.03862 11.377 78.046455 47.549 78.048508 0.599 79.017929 0.308 79.020813 0.332 91.054291 17.326 91.057228 0.197 93.069878 0.63 95.049202 11.746 100.008804 0.453 103.054276 0.184 105.033722 0.12 105.044762 1.607 106.041389 4.009 107.049278 0.619 121.059677 0.422 121.064827 100.0 121.067017 1.271 121.069962 0.771 121.073769 0.472 137.921555 0.286 149.713409 0.174 149.715683 0.594 152.944977 22.246 170.955673 10.028 173.517853 0.234 173.521027 0.253 173.524719 0.281 173.528625 0.314 188.966339 1.409 230.959412 5.348 248.970154 0.892 END IONS BEGIN IONS TITLE=CCMSLIB00010146779 PEPMASS=309.065 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=MCE-DRUG NAME=AR-A014418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 INCHI=InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17) INCHIAUX=YAEMHJKFIIIULI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146779 SCANS=17055 51.022968 1.088 52.030743 0.844 65.038605 0.679 74.930771 28.775 77.038437 0.825 78.046303 5.355 79.020813 0.92 91.054123 6.978 93.069695 0.703 95.049065 5.872 100.008804 1.258 105.044571 1.484 106.041168 0.869 121.064697 100.0 121.073608 1.31 152.945038 5.12 170.955658 12.223 173.517853 0.65 173.521027 0.701 173.528625 0.871 188.966339 3.91 230.959427 14.84 248.970154 2.475 END IONS BEGIN IONS TITLE=CCMSLIB00010146780 PEPMASS=309.065 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=MCE-DRUG NAME=AR-A014418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 INCHI=InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17) INCHIAUX=YAEMHJKFIIIULI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146780 SCANS=17056 51.022968 1.365 52.030743 1.058 65.038605 0.852 74.930771 36.098999 77.038437 1.036 78.046303 6.718 91.054123 8.754 93.069695 0.882 95.049065 7.366 100.008804 1.578 105.044571 1.862 106.041168 1.09 121.064819 100.0 152.944916 2.58 170.955765 6.228 173.521027 0.879 188.966721 1.37 END IONS BEGIN IONS TITLE=CCMSLIB00010146781 PEPMASS=309.065 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=MCE-DRUG NAME=AR-A014418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 INCHI=InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17) INCHIAUX=YAEMHJKFIIIULI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146781 SCANS=17057 79.020813 0.92 121.064568 100.0 121.073853 1.31 152.945145 2.39 170.955399 6.164 173.517853 0.65 188.966232 1.796 230.959274 14.84 248.969833 2.475 END IONS BEGIN IONS TITLE=CCMSLIB00010146782 PEPMASS=309.065 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=MCE-DRUG NAME=AR-A014418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 INCHI=InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17) INCHIAUX=YAEMHJKFIIIULI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146782 SCANS=17058 121.064743 100.0 121.073265 1.009 152.945038 5.506 170.955734 13.146 173.528625 0.936 188.966293 4.205 230.959671 10.129 248.970703 1.532 END IONS BEGIN IONS TITLE=CCMSLIB00010146783 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146783 SCANS=17059 41.038692 3.997 42.033974 0.187 44.979458 40.957001 47.013371 0.144 51.023052 0.113 53.038715 0.99 57.987301 0.163 58.995071 7.43 64.261818 0.22 68.049538 0.102 68.979431 0.193 68.994812 0.16 69.987282 0.279 70.992775 0.165 70.995087 27.792999 70.997383 0.228 77.038651 0.37 84.002914 0.299 85.00779 0.135 85.010712 49.271 85.013115 0.973 86.01857 5.793 91.054329 0.084 95.049217 0.515 96.044525 0.091 102.046478 0.156 103.054352 0.548 104.049545 5.338 105.044914 0.086 110.006042 0.099 112.021713 0.283 113.039787 0.287 115.054466 0.097 120.002937 0.518 121.010757 0.806 123.035378 0.138 125.019798 0.33 128.062164 0.275 129.057434 0.116 130.065109 0.078 131.07312 0.085 133.044952 0.28 139.001358 2.316 144.080933 0.682 145.026123 2.09 145.064972 0.085 146.018646 0.08 146.034058 0.082 147.026489 2.761 149.698395 0.088 149.705795 0.157 149.709808 0.109 149.713654 0.316 149.716705 0.408 149.720322 0.219 149.727676 0.149 149.730453 0.17 151.035507 0.57 152.030807 0.304 154.065292 0.404 155.07309 0.191 158.034027 0.821 159.041885 0.233 161.042191 0.184 163.036469 0.092 168.992065 0.119 171.026443 0.269 171.041901 0.495 172.021973 0.117 172.028412 0.169 172.03714 21.535999 172.041611 0.094 172.049667 2.985 172.056046 0.267 173.029602 0.362 173.032684 0.169 173.515793 0.229 173.520721 0.096 173.523499 0.34 173.52597 0.304 173.529327 0.262 175.035706 0.292 176.031113 0.125 177.051407 0.944 178.046646 0.165 182.034073 1.648 182.040176 0.203 183.041992 3.086 184.056091 0.17 186.037537 0.149 187.045242 0.189 188.037354 0.097 188.040039 0.113 188.04306 0.399 188.045319 0.137 188.047913 0.106 188.053116 64.352997 188.060928 0.357 188.062958 0.47 188.065887 0.17 188.99324 0.085 188.998352 8.159 189.017151 0.305 190.047821 1.03 195.007828 0.117 196.015594 0.175 198.052841 1.294 199.060745 0.434 202.046753 0.19 204.062439 0.171 212.068817 0.134 213.064133 0.093 215.01416 1.403 216.022125 0.159 222.053085 0.094 223.060349 0.08 224.06868 2.098 225.076447 0.106 230.025024 0.103 236.034531 0.174 237.042419 0.12 239.01384 0.084 242.025055 0.43 256.025055 0.173 256.027985 0.096 256.04068 22.686001 256.046936 0.301 256.056519 0.144 257.023529 0.172 257.027985 0.274 257.032593 0.819 257.035828 0.777 257.048462 100.0 257.061066 0.365 257.064453 0.61 257.069092 0.209 257.073883 0.112 257.078125 0.081 257.086761 0.082 258.051819 0.087 454.076843 1.601 END IONS BEGIN IONS TITLE=CCMSLIB00010146784 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146784 SCANS=17060 70.99498 5.516 85.010643 2.867 86.018616 4.073 147.026581 1.653 172.03714 1.416 173.515793 1.891 173.525345 2.509 173.529327 2.161 183.041992 2.642 188.053284 30.118 224.068573 1.774 256.040833 14.937 257.048584 100.0 454.076843 13.227 END IONS BEGIN IONS TITLE=CCMSLIB00010146785 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146785 SCANS=17061 70.99498 8.056 85.010643 4.186 86.018616 5.949 147.026581 2.414 172.03714 2.068 173.515793 2.761 183.041992 3.859 188.053345 43.984001 224.068573 2.591 256.040955 21.815001 257.048676 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146786 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146786 SCANS=17062 173.525345 15.537 173.529327 13.384 256.040192 12.718 257.048798 100.0 454.076843 81.917999 END IONS BEGIN IONS TITLE=CCMSLIB00010146787 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146787 SCANS=17063 188.05278 4.162 256.04071 6.305 257.048462 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146788 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146788 SCANS=17064 70.995041 8.257 85.010765 4.843 86.018684 6.145 183.041992 2.645 188.053543 41.199001 224.068893 2.684 256.041168 23.058001 257.048859 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146789 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146789 SCANS=17065 173.525345 15.537 256.040192 12.718 257.048859 100.0 454.076813 81.917999 END IONS BEGIN IONS TITLE=CCMSLIB00010146790 PEPMASS=454.075 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=MCE-DRUG NAME=317318-70-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146790 SCANS=17066 188.052887 3.814 256.040741 5.545 257.048584 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146791 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146791 SCANS=17067 41.038612 0.046 42.017212 0.018 42.03392 0.116 42.269077 0.123 42.394768 0.026 42.520958 0.299 49.519886 0.084 50.015182 0.072 51.022972 1.382 52.01823 0.042 53.038628 0.134 53.273693 0.085 53.277 0.104 61.007229 0.022 62.015076 0.306 62.018547 0.065 63.022915 2.164 64.01815 0.091 64.030762 0.05 65.038559 1.164 66.046425 0.37 67.041672 0.236 74.015076 0.136 75.022919 2.135 76.01815 0.206 76.030754 0.071 77.002174 0.04 77.038574 2.316 77.041176 0.026 78.033829 0.178 78.04644 0.182 79.041664 0.082 80.049507 0.02 81.033485 0.025 86.01506 0.078 87.022896 0.236 88.01812 0.1 88.030724 0.368 89.038574 2.239 90.033798 0.069 90.04644 0.689 91.041679 0.187 91.054245 1.102 92.036865 0.023 92.0495 0.359 93.057358 5.862 93.060043 0.086 94.065247 0.023 95.049156 2.273 96.044388 0.124 98.015076 0.038 99.01033 0.022 99.022926 0.258 100.018173 0.362 100.030716 0.031 101.038597 0.706 102.033821 0.222 102.046448 1.032 103.029007 0.044 103.041702 0.14 103.054245 2.759 103.05761 0.038 104.049507 0.122 105.044739 0.336 110.060135 0.022 113.038567 0.539 114.033844 0.281 114.046432 0.634 115.04171 0.186 115.049561 0.042 115.054268 9.921 115.057045 0.117 115.05912 0.06 116.049515 2.146 116.05162 0.023 116.06208 0.208 117.044815 0.064 117.057358 2.069 117.059479 0.026 117.069901 0.247 118.02877 0.025 118.052605 0.315 118.065193 3.159 118.067322 0.026 118.070122 0.022 119.049171 1.106 119.073029 0.047 120.044411 0.205 121.03965 0.075 125.03862 0.066 125.047203 0.133 126.033852 0.282 126.046478 0.026 127.029259 0.018 127.041695 0.24 127.054329 0.04 128.046677 0.022 128.0495 4.864 128.052307 0.051 128.055084 0.04 128.061752 0.018 129.044754 1.26 129.047684 0.019 129.057343 0.46 130.040009 0.214 130.065231 0.266 131.060272 0.024 132.044525 0.017 132.057007 0.147 133.052475 0.023 133.064865 0.044 134.060135 0.221 138.03389 0.034 139.041763 0.046 140.049561 2.042 141.044846 0.103 141.057388 1.507 142.052673 0.431 142.058762 0.024 142.065231 4.884 142.070892 0.037 143.060486 1.975 143.06311 0.032 143.073044 1.844 143.076477 0.02 144.044479 0.212 144.055725 0.027 144.061798 0.033 144.06839 4.821 144.074722 0.084 144.080811 11.592 144.083527 0.101 144.086899 0.089 144.089493 0.031 144.093277 0.019 145.039673 0.019 145.06488 0.083 146.06012 0.559 147.055359 0.067 149.702179 0.017 149.707687 0.036 149.711075 0.041 149.713898 0.031 149.715897 0.071 149.719223 0.041 149.722885 0.041 149.725296 0.025 149.728378 0.031 151.041763 0.024 152.049576 0.324 153.044815 1.223 153.057404 0.056 154.040024 0.293 154.052643 0.257 154.06517 0.175 155.053146 0.061 155.060425 10.189 155.067825 0.063 155.070099 0.029 155.072235 0.02 157.052277 0.032 158.060089 0.022 159.055481 0.064 160.075836 0.137 161.071198 0.058 165.044952 0.032 166.052994 0.045 167.060623 0.633 168.059982 0.032 168.068466 5.538 168.076889 0.042 169.04834 0.018 169.05365 0.025 169.058258 0.042 169.060471 0.078 169.062851 0.07 169.065048 0.117 169.068192 0.383 169.076233 51.290001 169.079346 0.077 169.08461 0.389 169.087204 0.135 169.089539 0.082 169.092163 0.081 169.095398 0.042 169.099045 0.03 169.106354 0.019 169.111603 0.017 169.931778 0.019 170.031693 0.019 170.049515 0.262 170.057449 0.213 170.060364 0.201 170.065704 0.035 170.068024 0.067 170.071732 0.779 170.075317 0.644 170.077316 0.156 170.083984 100.0 170.088516 0.028 170.092117 0.615 170.095047 0.271 170.097504 0.072 170.099991 0.073 170.102264 0.055 170.104782 0.072 170.10701 0.024 170.111206 0.292 170.118195 0.326 170.121887 0.023 170.128326 0.117 170.133881 0.018 170.137146 0.05 170.2341 0.018 171.055481 1.04 173.522156 0.023 173.524643 0.033 176.058746 0.028 179.060974 0.023 180.055984 0.049 181.076843 0.051 183.091949 0.046 185.10788 0.079 189.926773 0.079 197.071243 0.145 198.036163 0.083 198.044891 0.065 198.055435 0.024 198.05899 0.025 198.062057 0.04 198.065063 0.104 198.068024 0.225 198.070557 0.223 198.078964 36.257 198.087631 0.146 198.089691 0.249 198.098648 0.02 198.113434 0.056 198.121872 0.084 198.134201 0.036 199.087112 0.032 213.054504 0.291 213.064896 0.306 213.102707 47.637001 213.140411 0.187 213.151154 0.313 213.164795 0.12 213.178268 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010146792 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146792 SCANS=17068 42.519772 0.198 42.522091 0.152 53.273693 0.177 53.277 0.218 62.018547 0.136 93.057533 0.126 129.057236 0.081 142.06517 0.08 143.073257 0.234 144.068344 0.542 144.080994 1.468 145.064941 0.173 155.060501 1.165 169.064117 0.165 169.076385 8.759 170.049545 0.551 170.057617 0.446 170.071579 1.635 170.084076 80.987999 170.111313 0.613 170.118179 0.685 170.128326 0.247 170.137146 0.104 181.076843 0.108 183.091949 0.097 185.10788 0.167 189.926773 0.166 197.071213 0.119 198.036163 0.174 198.044891 0.136 198.07901 22.653999 198.113434 0.117 198.121872 0.176 198.134201 0.076 213.054504 0.611 213.064896 0.642 213.102707 100.0 213.140411 0.392 213.151154 0.657 213.164795 0.251 213.178268 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010146793 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146793 SCANS=17069 42.519772 0.244 42.522091 0.188 62.018547 0.168 93.057533 0.155 129.057236 0.1 142.06517 0.099 143.073257 0.288 144.068344 0.669 144.080994 1.813 145.064941 0.214 155.060501 1.439 169.064117 0.204 169.076385 10.815 170.049545 0.68 170.057617 0.551 170.071579 2.019 170.084076 100.0 170.111313 0.756 170.118179 0.846 170.128326 0.304 170.137146 0.129 181.076843 0.133 183.091949 0.12 185.10788 0.206 197.071213 0.147 198.036163 0.215 198.044891 0.167 198.07901 27.972 198.113434 0.145 198.121872 0.217 198.134201 0.093 213.102707 3.451 END IONS BEGIN IONS TITLE=CCMSLIB00010146794 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146794 SCANS=17070 53.273693 0.177 53.277 0.218 170.084381 0.219 189.926773 0.166 198.079117 2.557 213.054504 0.611 213.064896 0.642 213.102707 100.0 213.140411 0.392 213.151154 0.657 213.164795 0.251 213.178268 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010146795 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146795 SCANS=17071 42.519787 0.244 42.522125 0.188 62.018608 0.143 93.057541 0.155 143.073318 0.223 144.068451 0.669 144.081055 1.698 145.065002 0.175 155.060654 1.439 169.064117 0.204 169.076508 10.714 170.049576 0.68 170.057617 0.551 170.071579 2.019 170.084167 100.0 170.111496 0.501 170.118393 0.662 170.128525 0.263 170.137329 0.129 183.091751 0.12 185.107773 0.206 197.071487 0.147 198.036255 0.215 198.044891 0.167 198.079163 27.577999 198.113693 0.115 198.12204 0.2 213.102829 3.43 END IONS BEGIN IONS TITLE=CCMSLIB00010146796 PEPMASS=213.102 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=MCE-DRUG NAME=HARMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)c1c([nH]2)c(C)ncc1 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146796 SCANS=17072 53.273693 0.177 53.277 0.218 170.084381 0.219 189.926773 0.166 198.079178 2.557 213.054504 0.611 213.064896 0.642 213.102753 100.0 213.140411 0.392 213.151154 0.657 213.164795 0.251 213.178268 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010146797 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146797 SCANS=17073 41.038658 2.138 42.033897 1.738 44.049515 8.045 45.033482 1.82 51.02298 3.881 55.017841 44.654999 56.049496 21.313 57.044769 1.452 58.02882 0.737 63.022919 4.808 65.038574 42.367001 71.060341 2.095 73.064804 3.933 73.075981 1.168 74.023659 1.628 85.075996 0.678 89.038551 0.73 91.054214 100.0 91.057579 1.038 99.05526 51.539001 102.054939 28.929001 105.069939 1.211 115.05423 9.658 117.057289 0.897 117.069839 36.5 128.062012 0.867 130.086273 47.952999 134.096451 20.021999 143.085495 0.853 144.080872 0.816 145.06076 28.836 149.71553 4.223 149.717484 4.002 153.065887 1.851 157.060745 1.775 160.098282 1.122 160.112137 24.386 173.518936 1.999 173.521912 1.808 173.525513 2.302 173.530441 1.852 188.106918 2.083 199.071442 32.292999 206.117844 2.466 234.1492 51.441002 261.123871 1.02 332.161163 8.438 406.198242 5.822 END IONS BEGIN IONS TITLE=CCMSLIB00010146798 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146798 SCANS=17074 44.049358 10.617 45.033394 4.222 55.017731 30.804001 56.049381 22.124001 73.064812 3.549 91.054062 44.004002 99.055122 32.236 102.054825 13.902 117.06974 82.641998 130.086044 23.877001 134.096359 10.978 145.060684 44.661999 160.098282 2.603 160.112015 19.07 173.518936 4.638 173.526642 3.757 173.530441 4.296 188.106918 4.832 199.07135 43.828999 206.117905 5.72 234.1492 100.0 261.123871 2.366 332.161163 19.576 406.198242 13.507 END IONS BEGIN IONS TITLE=CCMSLIB00010146799 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146799 SCANS=17075 44.04937 12.846 45.033394 5.109 55.017727 37.273998 56.049381 26.771 73.064812 4.294 91.054062 53.247002 99.055138 39.007 102.054825 16.822001 117.069756 100.0 130.086166 15.498 134.096451 11.392 145.060745 54.042999 160.112106 16.646999 173.519638 5.612 173.530838 4.299 199.071014 6.054 END IONS BEGIN IONS TITLE=CCMSLIB00010146800 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146800 SCANS=17076 44.049335 5.711 55.017784 3.515 99.055008 3.875 117.069656 12.977 130.085999 23.877001 134.096268 10.978 145.060486 15.574 160.098282 2.603 160.111954 19.07 173.526642 3.757 173.530121 4.296 188.106918 4.832 199.071411 43.828999 206.117905 5.72 234.1492 100.0 261.123871 2.366 332.161316 19.576 END IONS BEGIN IONS TITLE=CCMSLIB00010146801 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146801 SCANS=17077 130.086014 4.217 173.518188 5.645 199.071304 28.343 234.1492 100.0 332.16095 19.893999 406.198242 17.657 END IONS BEGIN IONS TITLE=CCMSLIB00010146802 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146802 SCANS=17078 44.04937 12.846 45.033394 5.109 55.017712 37.273998 56.04937 26.771 73.064812 4.294 91.054062 53.247002 99.05513 39.007 102.054825 16.822001 117.06974 100.0 130.086166 15.498 134.096451 11.392 145.060745 54.042999 160.112106 16.646999 173.519638 5.612 199.071014 6.054 END IONS BEGIN IONS TITLE=CCMSLIB00010146803 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146803 SCANS=17079 130.086319 25.468 160.112106 15.35 173.526642 18.246 199.071884 52.768002 234.149658 100.0 332.16156 20.673 END IONS BEGIN IONS TITLE=CCMSLIB00010146804 PEPMASS=406.197 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=MCE-DRUG NAME=imidapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 INCHIAUX=KLZWOWYOHUKJIG-BPUTZDHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146804 SCANS=17080 199.071457 27.499001 234.149353 100.0 332.160309 26.184 406.198029 14.458 END IONS BEGIN IONS TITLE=CCMSLIB00010146805 PEPMASS=463.174 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=MCE-DRUG NAME=Dorzagliatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 INCHIAUX=HMUMWSORCUWQJO-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146805 SCANS=17081 41.026066 1.406 41.038662 5.511 42.03392 0.267 43.054291 2.613 51.022968 0.41 53.00222 0.304 53.038624 4.797 54.033859 0.361 54.046432 0.549 55.017872 1.466 55.041714 0.297 56.0495 0.889 63.022945 0.252 65.038544 0.504 66.033791 0.306 67.017845 0.522 67.041618 41.709 67.043701 0.452 68.025658 0.603 68.049355 0.938 69.033516 0.648 69.069832 8.214 70.028702 0.39 72.983932 0.303 75.022896 1.411 77.038528 1.514 79.054207 0.459 80.049454 39.683998 80.052216 0.436 81.033493 1.625 81.057274 12.261 82.028702 9.777 83.036537 6.34 89.038544 2.184 89.991737 0.24 90.046349 0.724 91.054214 0.786 93.033463 1.52 93.057243 0.587 94.02195 0.519 94.028702 32.367001 94.032249 0.3 94.041328 0.397 95.03653 30.257 95.04911 3.121 96.044395 0.613 96.055641 0.244 98.999588 4.405 102.046387 0.44 103.054192 3.597 104.049454 0.278 104.05751 0.284 105.044716 0.494 105.069839 1.017 106.06517 0.28 108.04435 23.398001 108.080742 0.358 109.052193 17.895 110.999603 0.672 111.044044 0.503 113.038567 0.248 115.054184 15.195 116.049438 4.069 116.057533 0.937 117.002815 0.548 117.057259 6.635 118.060677 0.438 118.065102 0.306 121.039749 0.418 121.064751 0.225 122.096497 0.443 124.008949 0.927 125.015221 0.779 126.004684 0.28 126.995361 2.125 128.002441 0.259 128.049438 0.286 128.991714 0.933 129.01033 2.12 130.065094 12.265 131.007584 0.524 131.049164 2.425 131.06041 0.517 131.068451 1.174 131.072906 0.543 132.057053 1.589 132.080734 6.524 133.064774 1.544 133.084061 0.764 136.075745 0.442 137.015396 0.377 139.005737 5.673 139.030945 0.562 140.026352 0.319 140.049438 2.801 140.081833 0.306 142.065109 8.75 143.06044 0.402 143.068481 0.304 143.072784 0.976 144.068207 0.78 146.060181 0.224 146.959061 0.292 149.015137 0.322 149.713638 0.311 149.715775 1.288 150.091385 0.656 151.099274 0.538 154.98941 9.902 155.025894 1.098 158.060196 0.309 158.09256 0.732 158.977859 0.446 159.067978 0.629 159.091721 26.605 159.095764 0.272 160.051926 0.725 160.075745 14.404 160.088623 0.276 160.095032 2.561 160.974777 4.189 161.078934 0.729 161.098145 1.013 162.970642 1.362 165.0103 7.192 167.025818 0.239 172.075821 0.618 173.08374 1.507 173.517456 0.611 173.521667 0.507 173.524185 0.882 173.526566 0.418 174.95372 1.358 176.949844 0.646 177.01033 0.327 181.005188 2.013 193.029175 0.231 194.013062 3.331 194.036972 0.488 195.021042 0.807 208.052505 2.642 210.031799 5.399 222.018951 0.459 222.021606 0.288 222.031845 83.824997 222.041855 0.4 222.04454 0.487 222.921204 0.575 223.053955 7.132 224.056732 0.97 224.91713 0.905 225.050461 3.994 236.019089 0.449 236.047501 28.073999 278.022766 0.76 278.076324 0.447 278.094543 100.0 278.108429 0.458 278.112427 0.431 278.165802 0.575 306.048096 0.461 306.089294 14.517 463.172363 0.88 END IONS BEGIN IONS TITLE=CCMSLIB00010146806 PEPMASS=463.174 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=MCE-DRUG NAME=Dorzagliatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 INCHIAUX=HMUMWSORCUWQJO-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146806 SCANS=17082 67.041542 3.285 68.049225 0.808 69.069725 2.954 80.049301 2.89 81.057167 2.592 82.028595 4.476 83.036461 1.001 94.02195 0.519 94.028564 13.911 95.0364 9.964 108.044228 11.082 109.05204 5.719 111.044006 0.501 115.054062 1.064 126.995796 2.125 128.991714 0.933 129.01091 1.257 130.065018 9.56 131.007584 0.524 131.068527 0.984 132.080612 1.669 139.0056 3.104 142.064972 2.682 143.072311 0.722 154.989319 5.352 155.026047 0.547 158.092621 0.732 159.091797 21.924999 160.07579 7.857 160.095032 2.336 160.974731 4.189 161.078888 0.729 161.098099 1.013 162.970581 1.362 165.010086 1.246 173.083755 0.657 173.517456 0.611 173.526062 0.88 174.95372 1.358 176.949844 0.646 181.004517 0.449 194.013016 1.429 208.052261 1.274 210.031708 5.399 222.031799 53.547001 222.921204 0.575 223.053955 7.132 224.056732 0.97 224.91713 0.905 225.050461 3.994 236.019089 0.449 236.047455 28.073999 278.022766 0.76 278.094635 100.0 278.165802 0.575 306.048096 0.461 306.089294 14.517 463.172363 0.88 END IONS BEGIN IONS TITLE=CCMSLIB00010146807 PEPMASS=463.174 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=MCE-DRUG NAME=Dorzagliatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 INCHIAUX=HMUMWSORCUWQJO-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146807 SCANS=17083 67.041542 6.134 68.049225 1.508 69.069725 5.516 80.049301 5.397 81.057167 4.84 82.028595 8.358 83.036461 1.87 94.02195 0.97 94.028564 25.98 95.0364 18.607 108.044228 20.695999 109.05204 10.68 111.044006 0.935 115.054062 1.987 126.995796 3.968 128.991714 1.742 129.01091 2.348 130.064972 17.853001 131.007584 0.978 131.068527 1.838 132.080612 3.117 139.0056 5.798 142.064941 5.009 143.072311 1.348 154.989319 9.995 155.026047 1.022 159.091629 9.097 160.075531 10.314 160.974625 7.822 161.078461 0.958 162.97052 2.543 165.010086 2.328 173.083755 1.227 173.517456 1.141 174.95372 2.536 176.949844 1.207 181.004517 0.839 194.013016 2.669 208.052261 2.379 210.031708 10.083 222.031754 100.0 222.921204 1.04 224.917023 1.691 236.019089 0.839 236.047424 52.428001 278.094421 9.847 END IONS BEGIN IONS TITLE=CCMSLIB00010146808 PEPMASS=463.174 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=MCE-DRUG NAME=Dorzagliatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 INCHIAUX=HMUMWSORCUWQJO-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146808 SCANS=17084 130.065247 2.233 142.065125 0.746 158.092682 0.618 159.091904 21.198 160.075989 7.857 160.095184 1.832 160.975037 1.815 161.079178 0.729 161.098267 1.013 162.970779 0.629 173.526474 0.88 222.03212 9.752 222.921204 0.575 223.054153 3.043 224.0578 0.435 224.917297 0.631 225.050751 1.761 236.047913 1.482 278.022766 0.76 278.094757 100.0 278.165802 0.575 306.088959 0.691 END IONS BEGIN IONS TITLE=CCMSLIB00010146809 PEPMASS=463.174 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=MCE-DRUG NAME=Dorzagliatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1 INCHIAUX=HMUMWSORCUWQJO-QAPCUYQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146809 SCANS=17085 142.064835 0.55 158.09256 0.926 159.091721 27.735001 160.075775 2.848 160.09491 2.955 160.974716 3.308 161.097885 1.004 162.970551 1.113 173.52562 1.067 222.031357 0.771 223.053879 9.022 224.056244 1.227 225.050323 5.052 278.094513 100.0 306.048096 0.583 306.089325 18.364 463.172363 1.113 END IONS BEGIN IONS TITLE=CCMSLIB00010146810 PEPMASS=485.13 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=MCE-DRUG NAME=GLPG0974 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 INCHIAUX=MPMKMQHJHDHPBE-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146810 SCANS=17086 40.251518 0.258 41.038631 0.655 43.017876 0.103 44.979458 0.113 48.984005 0.232 53.001961 0.275 62.015148 0.263 63.022923 7.432 65.038597 0.416 68.979324 0.394 69.033401 9.183 72.983932 1.209 74.999588 0.262 86.059975 0.75 87.043915 0.838 89.035324 0.214 89.038551 96.144997 89.041138 1.104 89.043617 0.218 90.046394 1.922 91.053963 0.514 92.97934 1.057 98.060066 0.421 98.999596 2.332 99.043968 0.412 102.046349 0.196 109.010658 0.711 123.026329 0.384 125.01268 0.114 125.015213 13.509 128.062073 0.705 130.049774 0.664 133.010681 37.129002 133.013062 0.154 133.016663 0.247 133.101242 1.377 142.041809 0.277 142.050079 0.552 149.715027 0.38 149.717865 0.286 151.021255 4.157 154.086258 1.489 159.99791 0.109 160.974365 0.307 160.995285 0.251 160.998825 0.639 161.005585 100.0 161.009552 0.123 161.013504 0.727 161.016205 0.304 161.037201 0.359 165.046646 0.842 173.519852 0.35 173.522461 0.41 173.525345 0.42 173.52739 0.116 182.105453 0.252 184.097107 0.174 189.112396 0.189 210.068497 1.117 221.041992 0.144 228.052322 0.173 228.078751 5.36 230.063644 6.834 250.045746 0.307 258.05835 2.985 278.094604 1.556 285.014557 0.406 296.105011 5.12 307.120636 1.633 308.105194 0.606 485.133881 0.456 END IONS BEGIN IONS TITLE=CCMSLIB00010146811 PEPMASS=485.13 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=MCE-DRUG NAME=GLPG0974 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 INCHIAUX=MPMKMQHJHDHPBE-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146811 SCANS=17087 41.038612 1.312 53.001961 0.55 69.033386 18.398001 86.059967 1.503 87.043724 0.719 89.038391 2.273 91.053963 1.029 98.060066 0.843 99.043968 0.826 109.010635 0.676 125.015167 23.729 130.049774 1.33 133.010605 3.59 133.101242 2.759 142.050079 1.106 149.715439 0.569 151.02121 2.058 154.086258 2.984 160.974365 0.616 161.005554 100.0 161.037201 0.719 165.046646 1.687 173.519852 0.7 182.105453 0.506 184.097107 0.348 189.112396 0.379 210.068497 2.237 228.052322 0.347 228.078735 10.738 230.063644 13.69 250.045746 0.615 258.05835 5.98 278.094604 3.118 285.014557 0.813 296.105011 10.258 307.120636 3.271 308.105194 1.214 485.133881 0.913 END IONS BEGIN IONS TITLE=CCMSLIB00010146812 PEPMASS=485.13 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=MCE-DRUG NAME=GLPG0974 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 INCHIAUX=MPMKMQHJHDHPBE-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146812 SCANS=17088 41.038479 0.806 53.001961 0.55 69.033226 10.872 86.0597 0.599 87.043724 0.719 89.038391 2.273 91.053963 1.029 98.060005 0.843 109.010635 0.676 125.015121 23.729 133.010605 3.59 133.101089 0.89 151.02121 2.058 160.97435 0.616 161.005554 100.0 161.037201 0.719 165.046753 1.213 250.045746 0.615 END IONS BEGIN IONS TITLE=CCMSLIB00010146813 PEPMASS=485.13 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=MCE-DRUG NAME=GLPG0974 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 INCHIAUX=MPMKMQHJHDHPBE-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146813 SCANS=17089 41.038696 1.554 69.03347 21.791 86.060043 1.78 98.060097 0.774 99.043991 0.872 125.015266 10.739 130.049683 1.576 133.101349 2.748 142.050079 1.31 154.086273 3.534 160.97438 0.603 161.005585 100.0 165.046707 1.998 182.105453 0.599 210.06871 1.855 228.078888 5.38 230.063751 12.834 258.058136 1.056 278.094818 2.147 285.014618 0.963 296.105316 2.676 307.120544 1.863 308.104828 1.359 END IONS BEGIN IONS TITLE=CCMSLIB00010146814 PEPMASS=485.13 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=MCE-DRUG NAME=GLPG0974 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 INCHIAUX=MPMKMQHJHDHPBE-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146814 SCANS=17090 69.033424 10.945 86.060036 1.587 98.060135 1.026 99.043953 1.634 125.015335 3.59 130.049973 1.189 133.101196 5.456 149.715439 1.125 154.086227 4.722 161.005508 100.0 165.046387 1.677 173.519852 1.385 184.097107 0.688 189.112396 0.749 210.068344 4.424 228.052322 0.687 228.078674 21.236 230.063568 27.076 258.05838 11.827 278.094482 6.166 285.014465 0.96 296.10495 20.288 307.120697 6.47 308.10556 2.401 485.133881 1.806 END IONS BEGIN IONS TITLE=CCMSLIB00010146815 PEPMASS=545.233 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=MCE-DRUG NAME=Etalocib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O INCHI=InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37) INCHIAUX=YFIZRWPXUYFCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146815 SCANS=17091 173.51857 100.0 173.526093 80.666 213.054642 70.286003 END IONS BEGIN IONS TITLE=CCMSLIB00010146817 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146817 SCANS=17093 40.462261 0.422 40.463902 0.242 41.038681 0.493 42.03392 1.638 43.017941 0.382 43.041878 0.117 43.915569 0.419 44.049522 1.17 44.269855 0.208 50.01516 0.544 50.250233 2.291 50.253231 1.567 51.02298 12.745 51.0257 0.167 52.018242 0.175 52.030823 0.36 53.038643 2.036 54.033875 0.157 54.046509 0.11 55.017906 0.358 56.049496 3.329 57.057182 0.374 58.061737 0.259 58.065151 28.083 58.068424 0.68 62.015091 0.213 63.022945 1.644 64.018227 0.276 64.030769 0.24 65.038582 11.766 66.033859 0.208 66.046448 1.158 67.041664 0.562 67.054298 0.123 70.065117 16.688999 70.069542 0.25 70.071892 0.302 71.072906 1.959 72.080772 6.457 74.015137 0.138 75.022942 0.541 76.018257 0.131 76.0308 1.304 77.038589 23.816 77.040649 0.317 78.033867 0.961 78.046425 2.706 79.041718 0.243 79.054237 30.267 79.056328 0.454 80.013123 0.838 80.049484 0.483 80.06208 0.273 81.033554 0.21 82.065117 0.597 83.060371 0.235 84.080818 1.136 85.076004 0.574 87.022934 0.274 88.03083 0.717 89.038597 17.951 90.033882 0.987 90.046432 1.507 91.041725 2.664 91.05423 27.666 91.057579 0.3 92.025719 0.215 92.049515 0.779 93.033501 0.198 93.057358 0.179 93.069923 0.261 94.041306 0.366 95.049171 22.080999 95.05191 0.2 96.044411 1.036 97.076103 3.781 98.015121 0.159 98.083908 0.797 99.091782 2.015 102.033867 1.182 102.046425 0.841 103.041687 2.355 103.054253 9.153 104.049515 8.665 104.062103 0.62 105.033546 1.939 105.044769 3.313 105.05732 2.266 105.069885 2.601 106.028786 0.234 106.041412 0.62 106.065163 39.296001 106.069 0.373 107.049187 6.266 107.060356 0.292 107.072906 0.194 108.057014 0.152 109.064835 3.813 111.022934 0.177 112.018158 0.135 113.038498 0.136 113.071281 0.206 114.033936 1.106 115.041733 2.139 115.054253 3.856 116.049538 15.192 116.051605 0.133 116.054306 0.115 116.062096 0.827 117.057304 4.948 117.069939 2.404 118.041489 0.16 118.06514 2.684 118.077744 0.142 119.036667 4.254 119.04921 2.017 119.060387 0.877 119.073013 1.512 119.085648 0.194 120.044441 1.493 120.068283 0.722 120.080826 1.207 121.02845 0.136 121.064842 3.457 121.075974 1.263 122.015129 0.154 122.072807 0.11 123.022926 0.224 125.038536 0.206 126.046432 0.243 127.054222 0.164 128.049515 0.697 128.062225 0.154 129.044754 0.148 129.057297 0.344 130.028839 5.717 130.040344 0.619 130.06517 6.112 131.036713 2.335 131.04921 9.042 131.06044 0.319 131.072968 3.939 132.044479 13.116 132.057053 0.431 132.068253 0.74 132.080795 3.519 133.052307 4.073 133.064835 1.411 133.07605 1.399 133.08847 0.596 134.06012 17.864 134.066071 0.109 134.072632 0.536 134.083771 0.813 134.096451 0.588 135.044174 0.295 135.067932 0.27 135.080582 0.134 135.091827 0.884 136.051956 1.437 137.03862 0.187 137.05986 0.316 138.033813 0.131 138.046448 0.221 138.067535 0.34 139.054306 0.394 140.049515 1.206 141.044724 0.13 141.057343 0.145 142.052643 0.157 142.065155 1.867 143.036621 0.588 143.060532 0.159 143.073044 5.44 144.044479 0.287 144.05574 2.8 144.080917 0.862 145.052277 0.506 145.06485 1.12 145.07608 0.675 145.088852 0.258 146.060104 6.039 146.072723 16.224001 146.083984 0.262 146.096527 0.706 147.044144 0.563 147.055252 0.246 147.068039 1.1 147.080521 0.982 147.091888 2.122 147.10437 0.559 148.039429 1.298 148.051895 0.165 148.075821 0.153 148.087067 0.211 148.099655 0.921 149.038635 0.594 149.095459 0.434 149.704697 0.168 149.713531 0.307 149.716003 0.889 149.719345 0.337 149.721481 0.248 149.72821 0.157 150.046494 2.269 150.055115 0.222 151.041901 0.151 151.050308 0.27 151.054306 1.398 151.063004 0.226 151.075562 1.274 152.049515 0.314 152.062103 1.783 153.044861 0.195 153.057404 0.413 153.069885 0.312 154.065109 0.253 155.060425 0.245 156.044388 0.116 157.0522 0.19 157.076141 0.163 158.060089 2.997 158.084137 0.28 159.067963 2.543 159.092072 0.595 160.039459 2.074 160.063461 1.018 160.075745 31.379999 160.078796 0.198 160.08345 0.166 160.100204 0.247 160.112122 0.142 161.038651 1.75 161.047119 0.757 161.059891 0.378 161.070984 1.997 161.083786 1.438 161.107681 1.052 162.034012 0.225 162.04657 0.632 162.048737 0.201 162.055115 41.004002 162.06311 0.219 162.067627 1.721 163.041763 0.117 163.054321 2.123 163.063049 1.453 164.049606 1.16 164.062164 0.635 164.070023 0.259 165.044922 0.201 165.057465 0.232 165.070053 0.878 166.065323 0.514 167.049255 0.117 167.073135 0.423 168.06839 0.14 169.064957 1.947 170.060257 0.491 171.068115 0.903 172.039642 0.135 172.075897 0.528 173.070816 0.559 173.083862 6.219 173.107742 0.109 173.518555 0.345 173.523605 0.428 173.526047 0.287 173.527374 0.354 173.530273 0.371 174.0466 0.666 174.055176 2.468 174.079086 0.243 174.115463 0.652 175.041855 0.671 175.054459 0.326 175.073425 0.279 175.087128 1.28 175.123444 0.932 176.049713 0.354 176.062317 3.145 176.070984 30.959999 176.094666 0.289 176.118652 0.778 176.13121 17.423 177.043365 0.4 177.044968 0.18 177.051498 0.322 177.057587 2.104 177.066895 0.295 177.070496 1.098 177.078827 100.0 177.086197 0.663 177.091125 40.088001 177.100204 0.171 177.102768 0.304 177.138733 1.397 178.052948 0.119 178.065384 3.051 178.068497 0.221 178.077972 1.039 178.086578 17.101999 179.060623 0.967 179.073212 0.465 179.085815 0.175 179.107056 0.513 180.081039 3.354 181.06514 0.121 181.076187 0.156 181.08876 0.261 185.038773 0.336 186.034042 0.387 186.046661 0.282 186.055115 2.068 187.041824 0.456 187.054398 1.36 187.063919 0.296 187.087296 1.175 188.049652 4.673 188.058167 0.125 188.062454 0.29 188.07077 22.195 188.080872 0.147 188.094681 0.984 189.044876 0.317 189.057449 1.735 189.065903 0.456 189.070053 1.416 189.078629 14.492 189.083694 0.129 189.091125 0.319 189.138611 0.297 190.05278 0.142 190.065262 3.473 190.086594 0.494 190.09964 0.406 190.134506 0.863 191.060577 0.437 191.073074 1.141 191.142258 3.385 192.068314 1.03 192.080933 0.437 192.102417 2.132 192.150238 0.913 193.064987 0.475 193.076248 0.387 194.060211 1.215 194.118011 0.374 195.055496 0.191 196.075974 0.14 197.03891 0.101 198.046585 0.532 199.041885 0.507 199.054184 0.15 200.049881 0.14 200.06218 0.339 201.057541 1.315 201.066071 0.165 201.126648 2.528 202.052887 0.43 202.065369 1.12 202.07785 0.288 202.087036 0.722 202.134415 3.088 203.060623 2.525 203.073181 2.34 203.081787 5.195 203.094269 0.662 203.118256 0.117 203.154617 5.877 204.056091 0.515 204.068573 1.183 204.081161 7.411 204.090073 4.552 204.102158 80.049004 204.110962 0.435 204.113388 0.577 204.116623 0.286 204.122849 0.136 204.149277 0.131 205.064896 0.253 205.076294 7.291 205.088715 0.805 205.097443 0.236 205.145187 4.549 206.060242 0.42 206.071945 0.118 206.084137 1.381 206.096741 0.327 207.06813 0.281 207.080276 0.234 207.091934 1.357 208.063431 0.211 208.075928 0.554 208.099716 0.142 208.121429 2.558 209.07132 0.121 209.083755 0.604 210.091583 0.839 211.054352 0.119 212.049835 0.454 213.045166 0.331 213.057556 0.397 213.070175 0.325 214.052856 0.485 214.06546 1.647 216.13797 0.364 217.097687 0.441 218.105682 0.451 218.128204 0.238 218.165802 0.891 219.113541 7.121 220.063385 0.142 221.071243 0.484 222.079147 0.139 222.113052 0.563 223.09906 0.417 225.102051 0.473 231.161179 0.798 233.095139 0.247 233.129547 0.368 234.102844 0.177 235.086838 0.192 235.144485 0.256 236.106979 0.689 237.10289 0.399 238.086197 0.231 239.094727 0.318 240.101486 0.264 244.087067 0.185 245.092606 0.448 246.102768 0.244 247.050598 0.164 247.086502 0.111 247.098495 0.314 248.082382 0.108 248.094452 0.113 249.065994 0.616 249.102295 0.16 249.105179 0.383 250.073837 0.33 250.111206 0.756 251.117493 0.673 252.101166 0.434 253.109787 1.415 254.118332 3.862 257.128906 0.371 260.081848 0.162 261.08963 0.239 261.111359 0.258 262.097626 0.916 262.109436 0.649 262.112305 0.295 263.081512 0.146 263.105255 0.271 263.117706 0.113 264.113342 0.409 264.126099 0.635 265.105286 0.51 266.117432 1.253 267.116486 0.859 267.124146 0.654 268.121552 1.22 272.082855 0.241 274.098145 1.501 275.105927 0.122 276.113403 0.616 276.126404 0.151 276.133698 0.488 277.084717 0.111 277.098755 0.708 277.134155 0.548 278.069031 0.115 278.113007 0.312 278.117737 0.109 278.129181 0.129 279.100128 0.16 279.115356 0.758 280.108246 0.114 280.122131 2.246 280.148499 0.839 281.1297 3.733 282.137421 2.043 283.143799 0.229 288.113403 0.264 289.085907 0.864 290.093018 0.878 290.129059 1.163 291.101013 4.854 291.112244 0.15 291.136688 0.431 292.108826 2.203 292.144745 0.689 293.129822 1.938 294.09967 0.409 294.137146 0.866 295.144318 2.143 297.159668 0.238 302.092865 0.134 302.129089 0.201 303.100555 0.148 303.13736 0.964 304.108246 0.274 305.127197 0.407 306.088776 0.378 306.100159 0.148 306.123962 0.402 306.161438 0.501 307.095398 0.189 307.103088 0.766 307.108124 0.254 308.102997 0.398 308.140839 2.122 308.176514 0.362 309.149628 1.225 310.156372 1.49 312.110718 0.43 316.108124 0.155 317.079773 0.289 317.117218 0.361 318.087799 1.886 318.125 0.773 319.095337 2.823 319.133026 0.623 320.103638 4.552 320.140137 3.001 321.114685 1.341 321.12381 0.189 321.160309 0.154 321.184448 1.61 322.118469 0.433 322.157288 0.805 323.126709 0.352 323.130188 0.368 323.136139 0.745 324.172577 0.406 331.107788 0.122 331.131866 0.114 332.102936 0.247 332.139069 0.189 333.111938 1.218 334.119476 1.257 335.127777 1.845 336.134979 6.24 336.174225 1.185 337.188293 1.344 338.187408 1.18 345.110352 0.117 346.119293 2.548 346.155212 0.265 347.129791 0.565 347.138947 0.104 348.134735 9.283 349.142822 2.53 350.150787 1.254 351.193726 0.13 351.206665 0.103 351.218079 0.781 352.202148 27.926001 360.136108 0.289 361.14389 0.268 362.150421 3.327 363.158447 0.618 363.206543 0.104 364.126587 0.274 364.138916 0.162 364.166138 17.511999 364.202087 0.462 372.136444 0.313 374.151154 1.509 375.159576 0.35 378.21991 0.462 379.214355 2.844 388.162506 0.27 390.182404 1.126 393.22757 0.224 395.213257 0.147 395.244629 21.773001 395.27417 0.13 405.193665 0.667 421.224457 3.026 452.117249 0.775 452.147369 0.591 452.266022 99.906998 452.385132 0.494 452.413818 0.642 452.45755 0.256 453.268768 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010146818 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146818 SCANS=17094 40.461857 0.423 40.463902 0.243 42.033894 1.64 43.914871 0.345 43.917164 0.256 44.049511 1.171 50.250233 2.293 50.253231 1.569 56.049484 3.332 57.057182 0.375 58.061737 0.259 58.065147 28.108999 58.068424 0.681 70.065109 16.704 70.069542 0.25 70.071892 0.302 71.072884 1.961 72.080772 6.463 79.053955 0.314 82.065094 0.597 84.080818 1.137 85.075974 0.575 91.05407 1.048 97.076111 3.784 98.083862 0.797 99.091774 2.017 104.049446 0.401 105.057114 0.622 106.065063 2.983 107.049316 0.275 107.06031 0.292 109.064514 0.287 113.071281 0.206 116.049492 0.387 117.057487 0.383 117.069954 0.409 118.065094 1.308 119.060287 0.416 119.073036 1.513 120.068268 0.723 120.080788 1.208 121.064743 0.803 121.075974 1.264 130.065353 0.4 131.060608 0.28 131.072845 0.37 132.044601 0.612 132.068527 0.363 132.080872 1.918 133.052109 0.225 133.076065 1.401 133.088394 0.596 134.060074 0.995 134.083771 0.814 134.096436 0.589 135.091827 0.885 136.051865 1.07 138.06752 0.341 143.073151 0.591 144.081039 0.466 145.064606 0.374 145.076126 0.676 145.088852 0.258 146.06012 0.831 146.072754 2.41 147.068115 0.751 147.080582 0.444 147.091949 2.124 148.039444 0.233 148.09964 0.922 149.713776 0.307 149.716034 0.374 149.719284 0.338 151.050308 0.271 151.063004 0.226 151.075592 1.275 158.059906 0.458 158.084137 0.28 159.06813 0.437 159.092072 0.596 160.064713 0.335 160.075882 6.94 160.100204 0.247 161.046768 0.344 161.070831 0.984 161.083969 1.44 161.107773 1.053 162.055145 5.083 162.067474 0.355 163.063141 1.238 164.070023 0.26 171.068192 0.736 172.075851 0.314 173.070816 0.559 173.084045 3.602 173.518555 0.345 173.522919 0.409 173.528122 0.355 173.530273 0.371 174.054993 0.668 174.115463 0.653 175.073425 0.28 175.08757 0.864 175.123505 0.933 176.071121 18.733999 176.131287 17.438999 177.042847 0.4 177.051498 0.322 177.078857 47.127998 177.091934 10.442 177.138596 0.593 178.068497 0.221 178.086716 10.391 179.107056 0.513 187.063919 0.296 187.087296 1.176 188.071045 5.196 188.094681 0.985 189.078827 6.857 189.138611 0.297 190.086594 0.495 190.09964 0.407 190.134506 0.864 191.142258 3.389 192.102417 2.134 192.150238 0.913 194.118011 0.375 201.126709 2.53 202.087036 0.723 202.134415 3.091 203.081955 2.104 203.154907 1.992 204.102524 24.843 205.145477 3.327 208.121429 2.561 210.091568 0.316 216.13797 0.364 217.097687 0.441 218.105682 0.451 218.128204 0.238 218.165909 0.891 219.113647 7.127 222.113052 0.563 223.09906 0.417 225.102051 0.474 231.161179 0.799 233.129547 0.368 235.144485 0.256 236.106979 0.69 237.10289 0.399 238.086197 0.231 239.094727 0.318 240.101486 0.264 245.092606 0.449 247.098495 0.314 249.105179 0.384 250.111206 0.757 251.117493 0.674 252.101166 0.434 253.109787 1.416 254.118332 3.865 257.128906 0.372 261.111359 0.259 262.109344 0.649 262.112305 0.295 264.126099 0.636 265.105286 0.511 266.117432 1.254 267.116486 0.86 267.124146 0.655 268.121552 1.221 272.083496 0.241 274.100372 0.315 276.133698 0.489 277.099152 0.708 277.134369 0.548 278.113007 0.312 279.115723 0.759 280.122131 2.248 280.148499 0.839 281.1297 3.737 282.137421 2.045 283.143799 0.229 289.086243 0.865 290.093597 0.822 291.103027 1.471 292.110046 1.096 292.144745 0.69 293.129822 1.94 294.09967 0.409 294.137146 0.867 295.144318 2.145 297.159668 0.238 303.138641 0.373 305.125702 0.389 306.089966 0.378 306.161438 0.502 307.103088 0.767 308.140839 2.124 308.176514 0.363 309.149628 1.227 310.156372 1.491 312.110718 0.431 317.079926 0.289 317.117218 0.362 318.088013 1.888 318.125793 0.774 319.096161 0.454 319.134979 0.487 320.104309 4.153 320.141266 2.512 321.114685 1.342 321.184448 1.612 322.157288 0.806 323.130188 0.369 323.136139 0.746 324.172577 0.407 332.102936 0.247 333.112244 1.219 334.119904 1.258 335.129028 1.657 336.134979 6.246 336.174225 1.186 337.188293 1.345 338.187408 1.181 346.119598 2.55 346.155212 0.265 347.129791 0.565 348.135529 8.03 349.143585 1.866 350.150879 1.255 351.218414 0.781 352.20285 18.208 360.136108 0.289 361.14389 0.268 362.150574 3.33 363.158661 0.619 364.126587 0.275 364.166565 17.528 372.136871 0.314 374.151276 1.51 375.159576 0.35 378.21991 0.462 379.214355 2.846 388.162506 0.27 390.182404 1.127 393.22757 0.224 395.245331 16.261999 405.193665 0.668 421.224457 3.028 452.117249 0.776 452.147369 0.592 452.266022 100.0 452.385132 0.495 452.413818 0.643 452.45755 0.256 453.268768 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010146819 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146819 SCANS=17095 42.03381 4.369 44.049435 3.12 56.049374 8.876 57.057182 0.998 58.065006 74.228996 58.068424 1.813 70.064972 44.501999 70.069542 0.667 70.071892 0.806 71.072815 5.225 72.08062 16.775 79.053955 0.837 82.064934 1.591 84.080582 2.064 85.075829 1.531 91.05407 2.792 97.07592 6.26 98.083733 2.124 99.091599 2.654 104.049446 1.067 105.057114 1.657 106.065048 7.948 107.049316 0.733 107.06031 0.779 109.064514 0.763 116.049492 1.032 117.057487 1.02 117.069954 1.089 118.065018 3.486 119.060287 1.108 119.072945 4.031 120.068268 1.927 120.080658 3.219 121.064743 2.139 121.075966 3.368 130.065353 1.067 131.060608 0.746 131.072845 0.986 132.044601 1.632 132.068527 0.968 132.080795 5.111 133.052109 0.6 133.076004 3.732 133.088394 1.588 134.060074 2.651 134.083771 2.169 134.096436 1.569 135.091675 2.358 136.051865 2.85 138.06752 0.907 143.073151 1.574 144.081039 1.242 145.064606 0.997 145.076126 1.8 145.088852 0.687 146.06012 2.215 146.072739 6.421 147.067932 2.0 147.080582 1.182 147.091858 5.659 148.039444 0.62 148.09964 2.457 149.719284 0.899 151.050308 0.721 151.063004 0.601 151.075439 3.398 158.059906 1.219 158.084137 0.746 159.06813 1.164 159.092041 1.587 160.064713 0.893 160.075851 18.49 160.100204 0.657 161.046768 0.916 161.070816 2.621 161.083847 3.836 161.107635 2.806 162.055099 13.542 162.067474 0.945 163.063049 3.297 164.070023 0.692 171.068192 1.962 172.075851 0.837 173.070816 1.49 173.083969 9.597 173.518555 0.919 173.522919 1.089 174.054993 1.779 174.115463 1.739 175.073425 0.745 175.087524 2.303 175.123367 2.484 176.070999 49.91 176.131165 46.460999 177.078674 100.0 177.09198 27.818001 177.138535 1.363 178.068497 0.59 178.086517 20.492001 179.106628 0.899 187.063919 0.789 187.087341 1.868 188.071014 13.844 188.094299 2.535 189.078735 18.268 189.138611 0.713 190.086594 1.318 190.134521 2.061 191.14212 9.028 192.102142 1.84 192.150299 1.311 201.126343 0.839 202.086929 1.925 202.134369 8.236 203.081909 5.605 203.15451 2.751 204.102386 48.069 205.145355 3.942 208.121323 6.822 210.091568 0.841 216.138092 0.792 217.097412 1.176 218.165207 0.702 219.113464 3.189 223.09906 1.111 225.102051 1.262 236.106979 1.838 237.10289 1.064 238.086197 0.615 239.094727 0.848 240.101486 0.703 247.098495 0.837 249.105179 1.023 250.111206 2.016 251.117493 1.795 252.101166 1.158 253.109589 3.773 254.11824 10.298 257.128662 0.99 262.109344 1.73 264.12619 1.694 265.105286 1.361 266.117218 3.342 267.116486 2.29 268.121429 3.211 272.083496 0.642 274.100372 0.841 277.098572 1.887 277.134369 1.46 278.113007 0.831 279.116241 2.022 280.122192 5.988 280.148499 2.236 281.129639 9.955 282.137329 4.535 283.143799 0.61 289.086243 2.304 290.093597 2.189 291.103027 3.919 292.110046 2.921 292.144714 1.838 293.1297 5.167 294.09967 1.09 294.135498 1.013 295.14447 5.714 303.138641 0.994 305.125702 1.036 306.089966 1.008 306.161438 1.337 307.102325 2.044 308.140686 5.658 308.176514 0.966 309.150085 3.061 310.156311 2.974 312.110718 1.147 317.079926 0.769 317.117798 0.963 318.088135 5.03 318.125885 2.063 319.096161 1.209 319.134857 1.296 320.10434 11.063 320.141266 6.691 321.115143 3.576 321.184631 1.934 322.156769 2.147 323.130188 0.982 324.172729 1.083 332.102936 0.658 333.112762 1.342 334.119965 3.351 335.128723 3.36 336.134949 6.934 336.173737 3.159 337.18811 2.002 338.187408 1.838 346.119843 6.128 348.13559 21.392 349.14444 1.831 350.150696 1.858 351.219116 2.082 352.203186 25.003 360.136108 0.77 362.150757 2.668 364.166901 7.349 372.136871 0.835 374.151489 3.369 378.221466 0.621 379.214417 7.583 395.245972 4.82 405.194397 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010146820 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146820 SCANS=17096 43.914917 0.212 43.916965 0.21 50.250233 2.293 50.253231 1.569 58.065155 1.173 70.065117 0.659 72.080727 0.29 97.075989 0.539 99.091614 0.33 113.071281 0.206 149.713776 0.307 149.716034 0.374 173.528122 0.355 176.071152 0.209 177.078659 1.159 178.086761 0.344 201.126846 0.344 204.102295 0.834 205.145111 0.84 219.113495 1.721 222.11261 0.326 231.160995 0.506 336.134674 0.402 352.201874 1.197 362.149261 0.378 364.165863 1.802 390.181702 0.38 395.245026 8.287 421.224335 3.028 452.117249 0.776 452.147369 0.592 452.266022 100.0 452.385132 0.495 452.413818 0.643 452.45755 0.256 453.268768 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010146821 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146821 SCANS=17097 40.461857 0.897 40.463902 0.515 42.034035 2.141 43.914845 0.732 43.917328 0.543 44.049709 0.974 56.049664 4.466 58.061737 0.55 58.065285 59.644001 70.065262 32.379002 71.07312 1.147 72.080925 13.713 82.065353 0.801 84.080978 2.413 85.076195 0.818 97.076248 8.03 98.084099 0.906 99.091888 4.279 106.065193 0.864 118.065414 0.648 119.073318 1.075 120.081245 0.704 121.076027 0.5 132.081146 1.162 133.076263 0.966 135.092102 0.966 146.072906 0.756 147.068481 0.791 147.092224 1.358 151.076111 0.767 159.092133 0.626 160.076111 2.46 161.070862 0.59 161.08429 1.21 161.107986 1.41 162.055542 1.334 163.063461 0.716 173.084198 3.532 173.530273 0.787 175.087708 0.703 175.123642 1.931 176.071304 23.922001 176.131531 18.483 177.042847 0.849 177.051498 0.683 177.07901 100.0 177.091873 18.903 177.138657 1.258 178.086868 22.049 179.10733 1.089 187.08728 2.496 188.071198 1.958 188.095062 2.091 189.07901 6.494 189.138611 0.631 190.09964 0.863 190.134506 1.833 191.142441 5.425 192.102509 4.528 192.150208 1.938 194.118011 0.795 201.12674 5.369 202.087143 1.494 202.134552 2.109 203.082077 1.82 203.155121 4.226 204.102631 52.714001 205.14563 7.06 208.121628 2.719 216.137878 0.773 217.098038 0.732 218.105682 0.958 218.128204 0.505 218.166107 1.892 219.113708 15.123 222.113312 1.196 231.161301 1.695 233.129547 0.781 235.144485 0.543 245.092606 0.952 253.110321 1.134 254.118454 6.856 257.129211 0.671 261.111359 0.549 262.112305 0.626 264.125885 0.711 266.117798 1.393 267.124146 1.389 268.121674 2.59 276.133698 1.037 277.1008 0.521 279.11438 0.647 280.12207 2.932 281.129822 4.269 282.137512 4.339 289.086243 0.471 292.144775 0.736 293.129974 3.129 294.137878 1.84 295.144135 3.266 297.159668 0.505 307.104767 0.735 308.141174 2.037 309.14917 2.603 310.156403 3.164 317.116577 0.698 318.087891 3.38 318.125702 1.428 319.135162 0.739 320.104279 4.304 320.141296 3.832 321.11377 1.418 321.184387 3.42 322.159088 0.483 323.136139 1.582 324.172424 0.82 333.11203 2.586 334.119751 0.95 335.129272 3.516 336.13501 13.252 336.175079 1.393 337.188416 2.854 338.187408 2.506 346.119354 5.411 346.155212 0.562 347.129791 1.199 348.135437 10.068 349.14328 3.959 350.151001 2.663 351.21701 0.823 352.202728 38.636002 361.14389 0.569 362.150665 7.065 363.158661 1.313 364.126587 0.583 364.166565 37.193001 374.151093 3.205 375.159576 0.742 378.219147 0.981 379.214203 2.695 388.162506 0.574 390.182648 2.392 393.22757 0.476 395.245392 34.507 405.193237 1.417 421.224701 2.861 452.266144 2.759 END IONS BEGIN IONS TITLE=CCMSLIB00010146822 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146822 SCANS=17098 42.03381 4.369 44.049435 3.12 56.049374 8.876 57.057182 0.998 58.065006 74.228996 58.068424 1.813 58.070171 1.532 70.064972 44.501999 70.069542 0.667 70.071892 0.806 71.072815 5.225 72.08062 16.775 79.053955 0.837 82.064934 1.591 84.080582 2.064 85.075829 1.531 91.05407 2.792 97.07592 6.26 98.083733 2.124 99.091599 2.654 104.049446 1.067 105.057114 1.657 106.065048 7.948 107.049316 0.733 107.06031 0.779 109.064514 0.763 116.049492 1.032 117.057487 1.02 117.069954 1.089 118.065018 3.486 119.060287 1.108 119.072945 4.031 120.068268 1.927 120.080658 3.219 121.064743 2.139 121.075966 3.368 130.065353 1.067 131.060608 0.746 131.072845 0.986 132.044601 1.632 132.068527 0.968 132.080795 5.111 133.052109 0.6 133.076004 3.732 133.088394 1.588 134.060074 2.651 134.083771 2.169 134.096436 1.569 135.091675 2.358 136.051865 2.85 138.06752 0.907 143.073151 1.574 144.081039 1.242 145.064606 0.997 145.076126 1.8 145.088852 0.687 146.06012 2.215 146.072739 6.421 147.067932 2.0 147.080582 1.182 147.091858 5.659 148.039444 0.62 148.09964 2.457 151.050308 0.721 151.063004 0.601 151.075439 3.398 158.059906 1.219 158.084137 0.746 159.06813 1.164 159.092041 1.587 160.064713 0.893 160.075851 18.49 160.100204 0.657 161.046768 0.916 161.070816 2.621 161.083847 3.836 161.107635 2.806 162.055099 13.542 162.067474 0.945 163.063049 3.297 164.070023 0.692 171.068192 1.962 172.075851 0.837 173.070816 1.49 173.083969 9.597 173.518555 0.919 174.054993 1.779 174.115463 1.739 175.073425 0.745 175.087524 2.303 175.123367 2.484 176.070999 49.91 176.131165 46.460999 177.078674 100.0 177.09198 27.818001 177.138535 1.363 178.068497 0.59 178.086517 20.492001 179.106628 0.899 187.063919 0.789 187.087341 1.868 188.071014 13.844 188.094299 2.535 189.078735 18.268 189.138611 0.713 190.086594 1.318 190.134521 2.061 191.14212 9.028 192.102142 1.84 192.150299 1.311 201.126343 0.839 202.086929 1.925 202.134369 8.236 203.081909 5.605 203.15451 2.751 204.102386 48.069 205.145355 3.942 208.121323 6.822 210.091568 0.841 216.138092 0.792 217.097412 1.176 218.165207 0.702 219.113464 3.189 223.09906 1.111 225.102051 1.262 236.106979 1.838 237.10289 1.064 238.086197 0.615 239.094727 0.848 240.101486 0.703 247.098495 0.837 249.105179 1.023 250.111206 2.016 251.117493 1.795 252.101166 1.158 253.109589 3.773 254.11824 10.298 257.128662 0.99 262.109344 1.73 264.12619 1.694 265.105286 1.361 266.117218 3.342 267.116486 2.29 268.121429 3.211 272.083496 0.642 274.100372 0.841 277.098572 1.887 277.134369 1.46 278.113007 0.831 279.116241 2.022 280.122192 5.988 280.148499 2.236 281.129639 9.955 282.137329 4.535 283.143799 0.61 289.086243 2.304 290.093597 2.189 291.103027 3.919 292.110046 2.921 292.144714 1.838 293.1297 5.167 294.09967 1.09 294.135498 1.013 295.14447 5.714 303.138641 0.994 305.125702 1.036 306.089966 1.008 306.161438 1.337 307.102325 2.044 308.140686 5.658 308.176514 0.966 309.150085 3.061 310.156311 2.974 312.110718 1.147 317.079926 0.769 317.117798 0.963 318.088135 5.03 318.125885 2.063 319.096161 1.209 319.134857 1.296 320.10434 11.063 320.141266 6.691 321.115143 3.576 321.184631 1.934 322.156769 2.147 323.130188 0.982 324.172729 1.083 332.102936 0.658 333.112762 1.342 334.119965 3.351 335.128723 3.36 336.134949 6.934 336.173737 3.159 337.18811 2.002 338.187408 1.838 346.119843 6.128 348.13559 21.392 349.14444 1.831 350.150696 1.858 351.219116 2.082 352.203186 25.003 360.136108 0.77 362.150757 2.668 364.166901 7.349 372.136871 0.835 374.151489 3.369 378.221466 0.621 379.214417 7.583 395.245972 4.82 405.194397 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010146823 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146823 SCANS=17099 43.914917 0.212 43.916965 0.21 50.250233 2.293 50.253231 1.569 58.065155 1.173 70.065117 0.659 72.080727 0.29 97.075989 0.539 99.091614 0.33 113.071281 0.206 149.713776 0.307 173.528122 0.355 176.071152 0.209 177.078659 1.159 178.086761 0.344 201.126846 0.344 204.102295 0.834 205.145111 0.84 219.113495 1.721 222.11261 0.326 231.160995 0.506 336.134674 0.402 352.201874 1.197 362.149261 0.378 364.165863 1.802 390.181702 0.38 395.245026 8.287 421.224335 3.028 452.117249 0.776 452.147369 0.592 452.266022 100.0 452.385132 0.495 452.413818 0.643 452.45755 0.256 453.268768 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010146824 PEPMASS=452.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BAY1238097 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C INCHI=InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1 INCHIAUX=CJIPEACKIJJYED-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146824 SCANS=17100 40.461857 0.897 40.463902 0.515 42.034035 2.141 43.914845 0.732 43.917328 0.543 44.049709 0.974 56.049664 4.466 58.061737 0.55 58.065285 59.644001 70.065262 32.379002 71.07312 1.147 72.080925 13.713 82.065353 0.801 84.080978 2.413 85.076195 0.818 97.076248 8.03 98.084099 0.906 99.091888 4.279 106.065193 0.864 118.065414 0.648 119.073318 1.075 120.081245 0.704 121.076027 0.5 132.081146 1.162 133.076263 0.966 135.092102 0.966 146.072906 0.756 147.068481 0.791 147.092224 1.358 151.076111 0.767 159.092133 0.626 160.076111 2.46 161.070862 0.59 161.08429 1.21 161.107986 1.41 162.055542 1.334 163.063461 0.716 173.084198 3.532 173.530777 0.555 175.087708 0.703 175.123642 1.931 176.071304 23.922001 176.131531 18.483 177.042847 0.849 177.051498 0.683 177.07901 100.0 177.091873 18.903 177.138657 1.258 178.086868 22.049 179.10733 1.089 187.08728 2.496 188.071198 1.958 188.095062 2.091 189.07901 6.494 189.138611 0.631 190.09964 0.863 190.134506 1.833 191.142441 5.425 192.102509 4.528 192.150208 1.938 194.118011 0.795 201.12674 5.369 202.087143 1.494 202.134552 2.109 203.082077 1.82 203.155121 4.226 204.102631 52.714001 205.14563 7.06 208.121628 2.719 216.137878 0.773 217.098038 0.732 218.105682 0.958 218.128204 0.505 218.166107 1.892 219.113708 15.123 222.113312 1.196 231.161301 1.695 233.129547 0.781 235.144485 0.543 245.092606 0.952 253.110321 1.134 254.118454 6.856 257.129211 0.671 261.111359 0.549 262.112305 0.626 264.125885 0.711 266.117798 1.393 267.124146 1.389 268.121674 2.59 276.133698 1.037 277.1008 0.521 279.11438 0.647 280.12207 2.932 281.129822 4.269 282.137512 4.339 289.086243 0.471 292.144775 0.736 293.129974 3.129 294.137878 1.84 295.144135 3.266 297.159668 0.505 307.104767 0.735 308.141174 2.037 309.14917 2.603 310.156403 3.164 317.116577 0.698 318.087891 3.38 318.125702 1.428 319.135162 0.739 320.104279 4.304 320.141296 3.832 321.11377 1.418 321.184387 3.42 322.159088 0.483 323.136139 1.582 324.172424 0.82 333.11203 2.586 334.119751 0.95 335.129272 3.516 336.13501 13.252 336.175079 1.393 337.188416 2.854 338.187408 2.506 346.119354 5.411 346.155212 0.562 347.129791 1.199 348.135437 10.068 349.14328 3.959 350.151001 2.663 351.21701 0.823 352.202728 38.636002 361.14389 0.569 362.150665 7.065 363.158661 1.313 364.126587 0.583 364.166565 37.193001 374.151093 3.205 375.159576 0.742 378.219147 0.981 379.214203 2.695 388.162506 0.574 390.182648 2.392 393.22757 0.476 395.245392 34.507 405.193237 1.417 421.224701 2.861 452.266144 2.759 END IONS BEGIN IONS TITLE=CCMSLIB00010146825 PEPMASS=483.114 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=MCE-DRUG NAME=JNJ-64619178 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 INCHI=InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 INCHIAUX=DBSMLQTUDJVICQ-CJODITQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146825 SCANS=17101 40.018265 0.414 43.041718 0.174 52.018227 1.003 53.026093 0.135 54.033875 4.469 55.017883 0.561 63.022995 0.159 64.018188 16.908001 66.033821 0.854 67.054092 0.441 68.036865 0.18 79.029099 0.134 80.036865 0.134 81.044724 15.678 81.046822 0.215 81.07 0.288 82.02874 3.386 82.052574 0.153 83.049042 1.078 84.044426 0.162 91.029099 3.638 93.044685 1.354 95.049026 2.861 102.046425 0.397 107.047829 0.28 108.055634 15.043 118.037483 0.125 118.040009 36.215 118.042191 0.392 118.044907 0.298 128.04953 0.195 129.057327 0.781 134.05864 1.097 135.060455 0.51 135.066528 100.0 135.068817 1.358 135.072617 0.854 135.076218 0.977 135.090378 0.469 136.050613 3.0 140.049515 0.399 147.06636 0.439 149.715805 0.831 149.717896 0.384 155.060394 1.961 156.068192 0.871 158.083847 0.552 161.08226 2.917 170.084137 0.614 173.082397 0.807 173.518433 0.371 173.52211 0.392 173.525452 0.531 182.084152 0.451 194.083755 0.268 199.098206 0.375 202.065506 0.152 207.975754 0.159 208.1008 0.267 211.098404 1.563 212.105453 0.448 215.073441 0.168 216.081085 0.505 217.089035 0.547 219.092133 0.475 233.107834 1.174 234.11557 1.211 234.973007 0.194 234.986816 33.195999 235.000916 0.237 235.994659 6.245 236.00177 0.129 237.002487 2.155 249.002716 5.215 250.010818 0.696 261.002625 1.045 271.994995 0.163 273.002716 0.391 287.018188 0.896 297.002441 0.242 298.010681 0.17 313.034088 2.581 331.044495 5.503 465.102417 0.545 483.114044 8.677 END IONS BEGIN IONS TITLE=CCMSLIB00010146826 PEPMASS=483.114 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=MCE-DRUG NAME=JNJ-64619178 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 INCHI=InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 INCHIAUX=DBSMLQTUDJVICQ-CJODITQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146826 SCANS=17102 67.054092 0.762 81.044548 0.578 81.07 0.497 83.049042 1.864 93.044472 0.7 95.049026 4.947 108.055496 4.13 118.039909 3.439 134.058563 1.897 135.066544 100.0 135.076279 1.689 135.090378 0.811 136.050629 1.855 147.06636 0.76 156.068253 0.735 158.083847 0.955 161.08226 5.042 170.084137 1.061 173.082397 1.395 173.518433 0.641 182.084152 0.779 194.083755 0.464 199.098206 0.648 208.1008 0.462 211.098404 2.703 212.105453 0.775 233.107956 1.376 234.115799 1.152 234.98703 43.626999 235.994919 8.92 237.002686 2.27 249.002716 9.016 250.010818 1.204 261.002625 1.806 273.002716 0.676 287.018188 1.549 313.034088 4.461 331.044495 9.514 465.102417 0.943 483.114044 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146827 PEPMASS=483.114 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=MCE-DRUG NAME=JNJ-64619178 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 INCHI=InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 INCHIAUX=DBSMLQTUDJVICQ-CJODITQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146827 SCANS=17103 67.054092 0.764 81.044548 0.579 81.07 0.499 83.04895 1.869 93.044472 0.702 95.048958 4.961 108.055443 4.142 118.039871 3.449 134.058563 1.902 135.066467 100.0 135.076279 1.693 135.090271 0.813 136.050629 1.86 147.06636 0.762 156.068253 0.738 158.083817 0.958 161.082199 5.057 170.084137 1.064 173.082321 1.399 182.084152 0.781 194.083755 0.465 208.1008 0.464 211.098343 2.71 233.107956 1.38 234.115463 1.155 234.987061 43.749001 235.99501 8.945 237.002777 2.276 249.002762 9.041 250.01088 1.207 261.00296 0.975 287.018219 0.956 313.034424 1.575 331.045166 1.598 END IONS BEGIN IONS TITLE=CCMSLIB00010146828 PEPMASS=483.114 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=MCE-DRUG NAME=JNJ-64619178 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 INCHI=InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 INCHIAUX=DBSMLQTUDJVICQ-CJODITQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146828 SCANS=17104 135.066086 13.312 173.51796 3.99 331.044006 4.534 465.102478 4.57 483.114075 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146829 PEPMASS=483.114 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=MCE-DRUG NAME=JNJ-64619178 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 INCHI=InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 INCHIAUX=DBSMLQTUDJVICQ-CJODITQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146829 SCANS=17105 83.049217 1.031 95.049149 2.691 108.055771 0.742 118.040123 0.578 135.066635 100.0 135.09053 0.625 158.083878 0.652 161.082352 3.75 173.082504 1.028 173.518875 0.641 199.098206 0.648 211.09848 1.79 212.105453 0.775 234.11618 0.972 234.986969 28.891001 235.994766 4.841 237.002563 1.901 249.002609 4.251 250.010757 0.948 261.002441 1.806 273.002716 0.676 287.018158 1.549 313.033966 4.461 331.044403 9.514 465.102356 0.943 483.113342 0.663 END IONS BEGIN IONS TITLE=CCMSLIB00010146830 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146830 SCANS=17106 41.026108 0.277 42.03392 1.279 43.041752 1.155 44.049564 16.281 51.02301 0.672 52.018234 0.386 53.023502 0.194 54.033901 0.299 55.029118 0.391 57.0448 0.561 59.060394 0.58 61.010647 0.94 62.015141 1.614 62.01852 0.315 63.010464 0.226 63.022964 3.437 64.018219 0.805 65.026031 0.445 65.038673 0.208 66.021248 0.319 69.044678 0.608 75.022942 0.467 76.018211 0.525 77.038589 0.984 78.033852 0.556 79.029068 0.592 79.041687 0.218 82.028793 0.263 82.040047 0.519 83.047768 0.403 88.018181 1.374 89.026016 1.137 89.038605 3.178 90.033859 4.67 90.947876 0.5 92.049507 0.278 95.049171 1.163 102.033844 0.611 103.029114 0.739 103.041641 0.293 104.049515 1.339 105.044769 1.171 106.028717 0.632 108.044441 0.185 115.029129 1.064 115.04174 0.329 116.036942 4.169 116.049507 3.513 117.032196 0.598 117.044754 9.813 118.040085 0.292 118.052635 0.327 118.924759 0.323 119.060478 0.393 120.044456 0.535 121.039688 1.338 128.036957 0.84 129.044785 0.963 130.04007 0.667 130.052612 0.806 131.060471 5.909 132.055695 1.471 133.039673 0.429 133.948105 0.623 134.047577 0.377 134.060089 3.546 135.055344 1.975 139.923615 0.451 141.044632 0.198 142.04007 6.134 142.052612 0.514 143.047882 4.977 143.060471 3.649 144.055695 11.997 144.068451 0.812 145.050934 2.256 145.063568 1.353 147.055313 0.939 149.714203 0.65 149.716125 0.935 150.066315 0.238 151.958755 0.855 155.048035 0.339 156.055786 4.747 157.05101 2.604 157.063568 0.705 158.058868 0.342 158.071396 14.559 159.066681 3.483 162.042908 0.315 168.055786 0.523 169.051102 0.688 169.063828 1.31 170.058914 8.967 170.071503 17.882999 171.066727 32.530998 171.079102 0.651 172.914108 0.947 173.520844 0.441 173.524139 0.48 173.526367 0.271 176.082153 0.72 183.066925 2.273 184.062012 4.993 184.075378 0.747 185.06752 0.392 185.069931 1.376 185.082489 3.552 186.066452 0.404 186.077652 5.507 190.92392 0.823 194.955521 0.18 195.067459 0.58 197.070145 0.197 206.955765 0.558 207.963379 0.222 210.077866 0.288 211.085861 0.23 212.081512 0.771 212.083862 0.463 212.093475 100.0 212.103027 0.484 212.105377 0.647 212.109085 0.302 213.101349 1.221 213.915329 1.238 221.966583 0.303 223.982269 0.458 247.982071 0.704 248.977402 14.128 249.997833 2.731 274.993378 0.432 292.019897 63.396999 END IONS BEGIN IONS TITLE=CCMSLIB00010146831 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146831 SCANS=17107 42.033924 1.375 44.049564 25.681 59.060394 0.915 61.010647 1.482 62.01852 0.497 69.044678 0.96 90.947876 0.789 117.044884 0.79 118.924759 0.509 130.052582 1.272 131.060516 1.505 133.948105 0.982 134.059875 0.576 139.923615 0.712 142.040054 1.33 143.047882 1.51 143.060547 1.832 144.055725 3.455 144.068466 1.281 145.063629 1.228 151.958755 1.349 155.048157 0.535 156.055801 7.488 157.051346 0.596 158.071533 7.16 159.067017 1.164 162.042908 0.497 169.064331 0.736 170.058395 3.05 170.071915 7.778 171.066803 7.664 172.914108 1.494 173.520264 0.695 183.067184 2.071 184.061935 1.388 184.076431 0.84 185.06752 0.618 185.082886 2.364 186.077698 3.349 190.92392 1.298 195.068115 0.801 206.955826 0.88 212.093567 55.145 213.101379 1.69 213.915329 1.952 223.982269 0.723 248.977585 9.139 249.99826 1.55 274.993378 0.681 292.019897 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146832 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146832 SCANS=17108 42.033924 2.493 44.049576 46.569 59.060394 1.659 61.010647 2.688 62.01852 0.902 69.044678 1.74 90.947876 1.431 117.044884 1.433 118.924759 0.923 130.052582 2.306 131.060516 2.729 134.059875 1.045 139.923615 1.291 142.040054 2.411 143.047882 2.739 143.060547 3.322 144.055725 6.265 144.068466 2.324 145.063629 2.227 155.048157 0.971 156.055801 13.578 157.051346 1.081 158.071533 12.985 159.067017 2.111 162.042908 0.902 169.064331 1.335 170.058395 5.531 170.071915 14.104 171.066803 13.898 173.520264 1.261 183.067184 3.756 184.061935 2.516 184.076431 1.523 185.06752 1.121 185.082886 4.287 186.077698 6.073 195.068115 1.453 206.955826 1.596 212.093582 100.0 213.101715 3.065 223.982269 1.31 248.977646 16.573 249.99826 2.811 274.993378 1.235 292.019836 5.505 END IONS BEGIN IONS TITLE=CCMSLIB00010146833 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146833 SCANS=17109 44.049335 1.125 133.948105 0.982 151.958755 1.349 172.914108 1.494 190.92392 1.298 212.093338 2.954 213.100647 0.807 213.915329 1.952 248.976868 0.646 292.019897 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146834 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146834 SCANS=17110 42.03392 2.584 44.049553 46.819 59.06041 1.719 61.010628 2.786 69.044662 1.803 90.947792 1.483 117.044754 1.026 130.052475 1.981 131.060349 1.709 142.0401 2.499 143.048035 2.373 143.060532 3.443 144.055618 6.121 144.068344 2.408 145.063522 2.308 155.048157 1.006 156.05574 14.071 157.051346 1.12 158.071442 12.849 159.067307 1.489 169.064011 1.383 170.058395 5.732 170.071823 13.914 171.066757 14.403 173.51973 1.307 183.067047 3.892 184.06189 2.456 184.075714 1.578 185.082779 4.442 186.077744 6.293 206.95607 1.437 212.093475 100.0 213.101562 3.177 223.982758 1.358 248.977539 16.837 249.998154 2.913 274.993011 1.28 292.019531 4.505 END IONS BEGIN IONS TITLE=CCMSLIB00010146835 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146835 SCANS=17111 41.03862 17.743999 43.054272 16.802 50.015129 0.767 51.022999 14.99 53.038628 2.709 55.05418 5.477 57.069901 55.277 63.022961 2.721 65.038612 5.787 66.046471 0.499 69.069794 3.265 71.085541 47.702 74.015137 0.908 74.930771 6.067 75.022995 0.674 76.030785 1.485 77.038597 10.9 78.046432 7.575 79.021332 1.002 79.054222 13.465 82.065041 8.077 89.038605 2.569 91.054199 37.91 95.049164 17.388 96.080704 2.071 102.046432 12.481 103.054176 7.678 105.044746 2.305 105.069916 97.179001 105.076958 1.258 115.054268 11.869 116.062119 2.615 117.070007 11.952 119.085594 5.261 126.046509 1.172 127.054321 3.228 128.062103 47.844002 128.064743 0.757 129.069962 13.634 131.085632 25.790001 133.101471 1.158 141.069992 15.352 142.07782 14.401 143.085678 54.033001 145.064926 4.658 145.101395 5.879 149.714981 2.448 149.71759 1.874 152.062195 1.053 152.944565 1.083 155.085541 1.789 156.093491 3.293 157.101318 26.459 157.115875 1.021 161.096283 2.326 163.054291 0.849 164.062286 0.694 165.069992 2.183 170.955795 3.713 171.117188 2.559 173.520279 1.196 173.524292 1.261 173.52803 1.256 175.112579 1.872 185.132843 1.876 188.966171 1.838 197.042404 4.922 201.164215 1.909 203.179962 17.517 229.195587 7.023 230.958832 1.119 243.211288 21.957001 248.969894 1.008 255.211136 100.0 272.238617 1.172 273.222107 3.121 290.248138 2.441 308.147888 5.262 308.259186 73.509003 END IONS BEGIN IONS TITLE=CCMSLIB00010146836 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146836 SCANS=17112 41.038605 17.743999 43.054256 16.802 55.054165 5.477 57.069897 55.277 69.069763 3.265 71.085541 47.702 74.930771 6.067 79.021332 1.002 79.054115 1.938 82.065041 8.077 91.054146 37.91 96.080704 2.071 103.053871 1.55 105.069908 97.179001 105.076958 1.258 115.054192 3.236 117.07 11.952 119.085594 5.261 128.062057 17.023001 129.069992 13.634 131.085693 18.392 133.101471 1.158 141.070221 2.736 142.077774 8.919 143.085724 47.782001 145.065094 1.458 145.101395 5.879 149.715729 2.222 152.944565 1.083 156.093506 2.212 157.10141 24.826 157.115875 1.021 161.096283 2.326 170.955795 3.713 171.117172 2.559 173.519791 1.196 173.52803 1.256 175.112579 1.872 185.132843 1.876 188.966171 1.838 197.042404 4.922 201.164215 1.909 203.179962 17.517 229.195587 7.023 230.958832 1.119 243.211288 21.957001 248.969894 1.008 255.211227 100.0 272.238617 1.172 273.222107 3.121 290.248138 2.441 308.147888 5.262 308.259186 73.509003 END IONS BEGIN IONS TITLE=CCMSLIB00010146837 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146837 SCANS=17113 41.038567 18.259001 43.054218 17.290001 55.054146 5.636 57.069801 56.825001 69.069695 3.359 71.085388 14.214 74.930771 6.243 79.054115 1.994 82.065018 8.311 91.054138 39.009998 96.080704 2.132 103.053871 1.595 105.069839 100.0 105.076958 1.294 115.054192 3.33 117.069908 9.859 119.085495 5.413 128.062057 17.517 129.069916 14.03 131.085617 13.741 141.070221 2.816 142.077774 9.178 143.085617 19.702999 145.065094 1.5 145.101242 5.066 156.093506 2.276 157.101425 15.093 173.519791 1.231 197.042511 2.269 255.21199 1.66 END IONS BEGIN IONS TITLE=CCMSLIB00010146838 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146838 SCANS=17114 41.038692 7.848 43.054325 11.546 55.054237 1.93 57.069935 78.660004 69.069847 3.489 71.085541 67.880997 82.065193 1.804 91.054298 1.695 105.069946 100.0 117.069977 17.007999 119.085709 4.02 129.070007 13.157 131.085663 26.172001 133.101379 1.648 143.085648 67.994003 145.101349 8.366 152.944565 1.541 157.101334 35.327 161.096329 3.31 170.955795 5.283 171.116959 3.641 173.527527 1.623 185.132614 2.302 197.042313 7.004 201.164795 1.59 203.179886 14.245 229.195648 5.851 243.211105 16.756001 255.21106 91.597 272.23764 1.668 308.147919 3.038 308.259277 6.846 END IONS BEGIN IONS TITLE=CCMSLIB00010146839 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146839 SCANS=17115 41.038761 1.101 43.054386 1.045 57.070007 27.645 69.069771 1.161 71.085625 28.594999 79.021332 1.002 105.070038 29.264999 117.070122 9.049 119.085701 1.623 129.070221 4.647 131.085785 13.846 133.101578 1.099 143.085861 38.159 145.101578 5.624 149.715729 2.222 157.101517 15.301 157.115875 1.021 161.096237 2.318 170.955811 1.587 171.117401 2.429 173.528488 1.256 175.112579 1.872 185.133041 1.876 188.966171 1.838 197.042603 1.395 201.163879 1.909 203.180008 17.517 229.195557 7.023 230.958832 1.119 243.21138 21.957001 248.969894 1.008 255.211319 100.0 272.239655 1.111 273.222107 3.121 290.248138 2.441 308.147858 5.262 308.259186 73.509003 END IONS BEGIN IONS TITLE=CCMSLIB00010146840 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146840 SCANS=17116 41.026085 1.291 41.038677 0.723 42.033916 1.908 43.017941 0.235 44.013134 0.427 44.049564 0.277 44.979439 5.865 46.995094 0.78 50.015167 0.809 51.022995 4.421 52.018238 6.902 52.030823 1.661 53.002254 7.354 53.038639 3.119 54.03389 3.316 54.046448 0.848 55.017902 3.178 55.054283 2.717 56.049538 7.164 56.979427 0.708 57.033577 0.29 57.987213 0.901 58.028801 1.075 58.065174 0.926 58.995045 2.033 59.990265 0.468 62.015125 0.361 63.022949 2.742 64.018211 6.905 64.030777 3.378 65.026039 2.055 65.038597 8.861 66.033852 5.324 66.046425 20.052999 67.017883 0.493 67.041664 1.636 67.05426 0.721 68.0131 3.154 68.0495 1.93 68.979362 8.175 68.997101 0.517 69.033501 0.538 69.069901 0.373 69.98719 4.06 69.992462 0.237 70.028717 0.315 70.995018 1.453 71.990265 0.257 73.010658 0.492 74.989952 0.558 75.010338 1.634 75.02298 0.326 76.018181 5.497 77.002205 0.226 77.026009 2.727 77.038589 0.415 78.033844 4.097 79.017853 1.378 79.041679 1.787 80.0131 4.648 80.049492 0.789 80.979362 0.48 81.033516 1.973 81.987228 0.692 82.028755 0.36 82.06514 0.812 82.995018 5.728 83.012817 0.251 83.990265 0.679 84.002853 0.326 84.080772 16.781 84.974274 1.729 85.010666 4.227 85.982117 0.317 86.005913 0.803 86.989952 0.712 89.026039 0.478 90.033852 0.901 91.041679 7.456 92.013123 0.489 92.025696 0.562 92.0495 4.847 92.979408 0.546 93.020935 0.684 93.033646 0.28 93.057343 4.603 94.028786 2.171 94.041344 2.62 94.065117 0.265 94.995049 0.796 95.036621 1.146 95.990356 0.238 96.044434 3.2 96.998116 5.169 97.010689 0.368 97.982117 2.635 98.005928 0.971 98.096466 0.662 98.989944 1.204 104.013107 4.234 105.020897 0.294 106.005013 0.21 106.02877 6.982 106.982452 0.995 107.012794 13.227 107.036598 5.225 107.990295 11.36 108.044441 5.282 108.97435 0.37 109.028458 0.772 109.969574 0.258 110.005959 10.821 110.060089 0.321 110.096474 0.328 110.98999 0.45 111.001236 0.61 111.985237 0.677 112.021584 1.394 112.039352 0.38 112.1036 0.477 112.112091 49.425999 112.1166 0.44 113.005623 2.675 117.020935 0.802 119.036613 0.455 119.990334 0.564 120.044449 4.343 120.998245 0.361 121.052269 17.424 122.005928 1.63 122.023674 0.898 122.036285 13.4 124.039368 1.585 124.993042 6.397 125.005638 0.3 129.138275 0.493 132.005112 0.241 132.008087 24.657 134.023743 0.264 135.03154 0.425 135.985275 0.946 138.000916 2.32 138.018631 0.402 139.008682 0.532 140.016556 11.143 140.034332 0.35 141.000565 0.923 147.031586 14.744 148.003021 1.89 148.039398 0.589 149.023438 1.184 149.047241 31.441999 149.700729 0.257 149.708176 0.538 149.715546 1.145 149.71817 0.256 149.721832 0.582 149.729202 0.34 150.000916 3.225 150.018692 1.457 150.031281 0.918 150.055069 4.273 152.987991 1.216 158.027145 0.745 163.026581 1.276 165.995926 0.361 166.013672 0.551 168.011581 39.273998 173.52124 0.649 173.523788 0.732 173.526306 0.521 173.528671 0.639 177.996033 8.504 180.01181 0.282 195.995911 0.567 195.998276 0.345 196.006516 82.133003 196.017014 0.345 214.017227 5.508 242.034042 0.657 242.036896 0.782 242.048477 100.0 242.060226 0.288 242.062958 0.559 370.180176 8.777 END IONS BEGIN IONS TITLE=CCMSLIB00010146841 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146841 SCANS=17117 58.065178 2.004 84.080574 6.136 98.096466 1.962 112.1036 1.413 112.111916 33.181999 129.138275 1.462 147.031204 1.412 149.047165 5.896 168.011871 4.06 173.520523 1.923 173.528671 1.892 177.996704 1.542 196.0065 55.605 214.017349 14.705 242.048569 100.0 370.180176 26.000999 END IONS BEGIN IONS TITLE=CCMSLIB00010146842 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146842 SCANS=17118 58.065178 3.605 84.080688 11.036 98.096573 2.859 112.1036 2.541 112.112022 50.884998 147.031204 2.539 149.047165 10.603 168.011871 7.302 173.520172 3.458 177.996704 2.774 196.006531 100.0 214.017349 26.445 242.048615 99.892998 END IONS BEGIN IONS TITLE=CCMSLIB00010146843 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146843 SCANS=17119 112.111824 19.688999 173.519745 6.081 173.528671 7.275 242.048508 32.939999 370.180176 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146844 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146844 SCANS=17120 84.080261 2.319 98.096382 1.962 112.111832 33.181999 129.138275 1.462 173.521545 1.873 196.006363 7.665 214.017319 4.692 242.048553 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146845 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146845 SCANS=17121 58.065178 3.605 84.080688 11.036 98.096573 2.859 112.1036 2.541 112.11203 50.884998 147.031204 2.539 149.047165 10.603 168.011871 7.302 177.996704 2.774 196.006546 100.0 214.01738 26.445 242.048615 99.892998 END IONS BEGIN IONS TITLE=CCMSLIB00010146846 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146846 SCANS=17122 112.112015 22.403 173.519745 8.941 242.049149 33.945 370.180725 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146847 PEPMASS=370.18 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=MCE-DRUG NAME=amisulpride [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146847 SCANS=17123 84.080261 2.319 98.096382 1.962 112.111816 33.181999 129.138275 1.462 196.006348 7.665 214.017319 4.692 242.048523 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146848 PEPMASS=261.058 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=MCE-DRUG NAME=tiaprofenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 INCHI=InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) INCHIAUX=GUHPRPJDBZHYCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146848 SCANS=17124 42.033886 0.33 44.979385 2.324 45.987232 0.2 46.99501 0.667 50.015148 2.821 51.022961 99.087997 51.025158 0.211 51.939991 3.931 52.947796 0.389 53.03857 5.559 55.01791 0.242 57.934795 2.031 57.987156 0.352 58.932667 0.29 59.930237 12.183 60.938084 0.225 61.010582 3.908 62.018421 2.088 63.006447 0.217 63.026291 0.495 65.038559 2.393 66.046371 21.231001 67.054169 3.483 67.934837 0.551 68.942635 4.56 68.979309 1.745 69.950478 0.292 70.994957 1.27 72.002815 0.268 73.945892 0.245 77.038536 77.117996 77.040787 1.331 77.940765 1.04 78.013344 0.342 78.046379 1.166 79.021034 7.02 80.024399 0.598 81.016701 0.409 81.03344 0.299 83.929733 0.495 84.002785 4.948 84.919876 0.195 84.937584 0.864 85.945496 0.217 87.961525 0.182 89.940773 0.807 94.994942 0.792 95.049072 71.476997 95.05188 0.975 95.055367 0.45 95.951073 0.539 96.002815 0.616 96.919792 0.274 96.937576 0.902 97.010315 0.429 98.935455 1.383 100.914742 0.559 102.91465 0.203 103.054138 0.379 103.902298 2.039 103.91243 0.212 104.910126 6.896 105.017174 0.459 105.03344 100.0 105.036682 1.099 105.039818 0.49 105.04467 12.778 105.050354 0.513 106.925789 5.086 107.951332 0.48 109.010628 5.054 110.018417 21.448 111.026222 4.895 111.997749 0.622 114.948158 0.289 115.05423 0.227 116.94603 0.336 122.920555 0.661 123.997643 0.301 124.936333 3.315 126.046387 0.286 126.984695 1.897 127.021141 0.347 127.054161 0.354 128.062027 0.312 128.946014 1.568 129.953812 0.217 130.925262 0.397 136.936432 0.885 137.005463 0.465 137.954575 1.212 138.013397 12.189 138.016663 0.194 138.956802 0.676 139.020966 0.669 139.923401 0.615 139.992554 0.307 141.069839 0.841 142.15918 0.681 143.08551 0.277 145.064774 0.45 146.956589 5.015 147.026306 0.284 147.964508 0.296 149.695602 0.211 149.701294 0.273 149.707306 0.52 149.713547 0.233 149.715652 0.849 149.719162 0.684 149.726685 0.443 149.733093 0.206 150.046387 0.296 152.062042 1.157 152.951324 0.834 153.069824 2.019 153.959335 0.335 154.077637 2.102 154.94693 11.463 155.060333 0.275 155.085419 0.208 155.954239 0.781 155.965256 0.556 156.96283 2.047 157.010605 0.356 160.935867 0.82 163.054184 0.205 163.959229 0.2 164.942688 0.399 164.967255 2.265 165.000565 0.987 167.987488 0.224 170.962799 0.364 171.026291 0.574 172.034149 0.951 172.957733 2.017 173.518112 0.321 173.524277 0.445 173.530563 0.401 174.951797 4.784 175.959778 0.465 178.946457 0.97 179.954742 0.23 182.924881 0.368 182.942749 1.15 182.977219 0.427 182.992325 0.432 183.001648 0.336 183.011154 55.612999 183.018448 0.235 183.020706 0.389 184.034286 1.14 184.939987 2.471 185.041977 0.294 187.057709 3.207 192.020523 0.392 192.516876 0.319 192.96228 7.301 193.969986 4.96 199.531998 0.551 199.954941 0.533 200.953156 3.86 202.950577 0.423 214.950806 1.512 215.052811 7.68 232.960968 0.858 237.959824 3.118 261.057983 28.612 261.128937 0.913 END IONS BEGIN IONS TITLE=CCMSLIB00010146849 PEPMASS=261.058 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=MCE-DRUG NAME=tiaprofenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 INCHI=InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) INCHIAUX=GUHPRPJDBZHYCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146849 SCANS=17125 44.979206 0.71 46.994946 0.599 51.022804 1.482 53.038429 2.834 59.930107 0.944 61.010502 5.239 62.018353 1.499 66.046165 2.438 67.054047 1.658 68.942543 1.196 77.038422 7.162 79.021011 9.411 80.024353 0.802 81.016701 0.548 84.002701 0.642 95.048927 44.280998 95.055367 0.603 95.950974 0.723 97.010147 0.575 104.910034 1.424 105.017174 0.615 105.033409 100.0 105.040703 0.657 105.044647 8.558 105.050354 0.688 106.925713 0.871 109.010773 0.549 110.018234 6.519 111.026161 3.712 122.920479 0.887 124.936317 4.283 126.984383 0.861 137.954636 1.624 138.013428 7.727 138.956375 0.906 139.020523 0.586 141.069855 0.531 142.15918 0.913 146.956543 1.47 149.719315 0.917 152.951248 1.118 153.069778 1.184 154.07753 0.604 154.946945 11.86 155.954239 1.048 155.965256 0.745 156.96283 2.744 157.010605 0.477 164.967209 1.814 165.00061 0.723 170.962799 0.488 172.957733 2.704 173.518112 0.43 173.530563 0.538 174.951981 4.746 175.959778 0.624 178.946442 1.301 182.925217 0.493 182.942749 1.542 182.976593 0.572 182.992325 0.579 183.011292 27.051001 184.939987 3.313 187.05777 2.117 192.962311 9.788 193.969986 6.65 199.531998 0.739 199.954941 0.714 200.953156 5.175 202.950577 0.567 214.950806 2.028 215.052826 10.295 232.960968 1.15 237.959824 4.18 261.057983 38.356998 261.128937 1.224 END IONS BEGIN IONS TITLE=CCMSLIB00010146850 PEPMASS=261.058 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=MCE-DRUG NAME=tiaprofenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 INCHI=InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) INCHIAUX=GUHPRPJDBZHYCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146850 SCANS=17126 44.979206 1.414 46.994946 1.193 51.022804 2.949 53.038429 5.639 59.930107 1.879 61.010448 10.424 62.018353 2.982 66.046165 4.851 67.054047 3.299 68.942543 2.38 77.038368 14.252 79.020981 18.728001 80.024353 1.597 81.016701 1.091 84.002701 1.277 95.048904 88.114998 95.055367 1.2 95.950974 1.438 97.010147 1.145 104.910034 2.834 105.033279 100.0 105.044525 17.028999 106.925713 1.734 109.010773 1.093 110.018234 12.972 111.026077 7.386 122.920479 1.764 124.936249 8.523 126.984383 1.713 138.013367 15.376 139.020523 1.166 141.069855 1.057 146.956543 2.924 153.069778 2.356 154.07753 1.203 154.946838 9.036 155.954239 2.084 164.967209 3.61 165.00061 1.44 172.957642 1.891 173.530563 1.07 178.946442 2.588 182.976593 1.139 183.011261 11.162 187.057571 4.213 192.962173 2.524 215.052414 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010146851 PEPMASS=261.058 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=MCE-DRUG NAME=tiaprofenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 INCHI=InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) INCHIAUX=GUHPRPJDBZHYCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146851 SCANS=17127 61.010693 1.44 77.038742 1.169 79.021248 1.353 95.049171 3.957 105.017174 0.615 105.033546 100.0 105.046112 0.703 105.050354 0.688 111.026451 1.358 124.936554 1.262 137.954636 1.624 138.014114 0.65 138.956375 0.906 142.15918 0.913 152.951294 1.118 154.947067 11.86 155.965759 0.521 156.96286 2.744 157.010605 0.477 170.962799 0.488 172.957901 2.704 173.518112 0.43 174.951981 4.746 175.959778 0.624 182.925217 0.493 182.943085 0.821 182.992325 0.579 183.011398 27.051001 184.940109 3.313 187.058014 1.69 192.962418 9.788 193.970154 2.898 200.954575 0.493 214.951691 0.43 215.053024 10.295 261.05838 7.392 END IONS BEGIN IONS TITLE=CCMSLIB00010146852 PEPMASS=261.058 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=MCE-DRUG NAME=tiaprofenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 INCHI=InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) INCHIAUX=GUHPRPJDBZHYCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146852 SCANS=17128 79.020981 1.798 95.04892 1.612 105.033287 100.0 105.040703 1.075 111.0261 1.96 149.719315 1.5 152.951202 1.436 154.946793 9.824 155.964905 1.219 156.962784 4.299 172.957535 3.198 182.942566 2.523 183.011093 23.402 184.939819 4.244 192.962097 7.371 193.96991 10.879 199.531998 1.209 199.954941 1.168 200.953018 8.466 202.950577 0.928 214.950623 3.317 215.052582 12.311 232.960968 1.881 237.959824 6.839 261.057892 62.752998 261.128937 2.003 END IONS BEGIN IONS TITLE=CCMSLIB00010146853 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146853 SCANS=17129 41.038719 1.568 42.033916 0.571 43.041775 0.162 43.054363 1.317 44.049568 2.515 50.015171 0.202 51.022972 0.275 55.054295 0.586 56.049526 5.255 57.057388 0.507 58.065319 0.179 63.022953 0.08 65.038574 0.338 67.054337 0.247 68.0495 0.202 70.060837 0.173 70.065117 4.021 70.535301 0.177 70.540184 0.258 72.080788 2.941 74.015053 0.144 76.030724 0.237 77.038544 0.16 78.046394 0.355 78.984772 0.143 82.06517 0.381 83.072975 0.588 84.080818 2.671 84.959572 0.292 89.038567 0.08 90.046356 0.101 91.054214 2.81 93.057304 0.088 94.065186 0.139 95.049126 0.508 96.080925 0.198 97.088852 0.16 98.096497 0.682 102.046379 0.95 103.054184 1.748 104.062111 0.295 105.044685 0.074 106.065109 0.629 115.05423 0.389 116.062134 0.969 117.069916 0.883 118.065102 0.179 118.07785 0.384 119.07299 0.227 126.046349 0.216 126.127762 0.181 127.054237 0.483 128.062042 5.365 129.069901 7.618 129.072159 0.073 130.065186 0.081 131.085571 1.022 132.08078 0.139 132.093552 0.475 134.096375 1.247 143.085709 0.848 144.093552 1.222 146.096603 0.233 149.70108 0.078 149.708633 0.169 149.71373 0.191 149.716003 0.37 149.718475 0.155 149.722382 0.192 149.729752 0.108 157.032013 0.34 160.112213 2.363 161.120041 8.524 162.973358 0.2 169.032074 2.074 173.517715 0.213 173.522263 0.201 173.524506 0.187 174.12793 7.898 176.107117 0.117 183.047958 0.313 193.109985 0.275 202.159302 0.399 203.167206 8.285 211.079269 0.22 235.15715 0.461 238.090363 0.21 240.08403 0.156 240.10556 15.283 280.136963 0.18 282.07901 0.634 282.094269 0.496 282.152588 100.0 282.209656 0.533 282.225098 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146854 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146854 SCANS=17130 41.038719 1.568 42.03397 0.424 43.041775 0.162 43.054371 1.317 44.049595 2.515 55.054314 0.586 56.049545 5.255 57.057407 0.507 58.065319 0.179 67.054337 0.247 68.0495 0.202 70.060837 0.173 70.065155 4.021 70.535301 0.177 70.540184 0.258 72.080795 2.941 78.984772 0.143 82.065193 0.381 83.072975 0.588 84.080849 2.671 84.959572 0.292 91.054405 0.348 96.080925 0.198 97.088852 0.16 98.096542 0.682 104.062195 0.295 115.054344 0.152 116.062195 0.969 117.070007 0.883 118.07785 0.384 126.127762 0.181 128.06221 0.404 129.070023 4.776 131.085724 0.906 132.093582 0.475 134.096298 0.534 143.085754 0.848 144.093597 1.222 146.096603 0.233 157.032013 0.34 160.112289 2.363 161.120163 7.714 162.973358 0.2 169.032089 2.074 173.517715 0.213 173.521545 0.201 174.128067 7.752 183.047958 0.313 193.110001 0.275 202.1595 0.392 203.167374 8.285 211.079269 0.22 235.15715 0.461 238.090363 0.21 240.08403 0.156 240.105728 12.945 280.136963 0.18 282.07901 0.634 282.094269 0.496 282.152588 100.0 282.209656 0.533 282.225098 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146855 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146855 SCANS=17131 41.038719 12.113 42.03397 3.278 43.041775 1.254 43.054371 10.175 44.049595 19.43 55.054314 4.53 56.049545 40.592999 57.057407 3.916 58.065319 1.379 67.054337 1.907 68.0495 1.557 70.060837 1.34 70.065155 31.063 72.080795 22.719 78.984772 1.108 82.065193 2.945 83.072975 4.542 84.080849 20.632 84.959572 2.257 91.054405 2.685 96.080925 1.532 97.088852 1.233 98.096542 5.272 104.062195 2.279 115.054344 1.178 116.062195 7.487 117.070007 6.82 118.07785 2.967 126.127762 1.402 128.06221 3.123 129.070023 36.896999 131.085724 6.996 132.093582 3.672 134.096298 4.123 143.085754 6.552 144.093597 9.443 146.096603 1.798 157.032013 2.625 160.112289 18.250999 161.120163 59.592999 169.032089 16.018 173.517715 1.649 173.522171 1.371 174.128067 59.884998 183.047958 2.418 193.110001 2.122 202.1595 3.025 203.167343 64.002998 211.079269 1.7 235.15715 3.557 238.090363 1.62 240.08403 1.203 240.105743 100.0 280.136963 1.388 282.152924 33.009998 END IONS BEGIN IONS TITLE=CCMSLIB00010146856 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146856 SCANS=17132 70.535301 0.177 70.540184 0.258 162.973358 0.2 173.520981 0.201 203.168289 0.274 240.10527 0.563 282.07901 0.634 282.094269 0.496 282.152557 100.0 282.209656 0.533 282.225098 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146857 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146857 SCANS=17133 41.038696 11.963 42.033958 3.192 43.041775 1.254 43.054359 8.919 44.049603 18.979 55.054306 4.45 56.049561 40.592999 57.057388 3.916 58.065319 1.379 67.054352 1.907 68.049568 1.53 70.060837 1.34 70.06517 31.063 72.080795 22.719 82.065254 2.309 83.072952 4.542 84.080841 20.632 91.054329 2.685 96.080833 1.532 98.096519 5.272 104.062195 2.279 115.054344 1.178 116.062164 7.487 117.069939 6.82 118.077774 2.648 126.127655 1.3 128.06221 3.123 129.070007 36.896999 131.085693 6.996 132.093475 3.017 143.085678 6.552 144.093567 8.476 146.09642 1.243 157.03215 1.873 160.112305 18.250999 161.120148 59.592999 169.032043 16.018 174.128036 59.884998 183.048279 1.464 193.110092 2.122 202.159683 3.025 203.167297 64.002998 211.078964 1.7 235.157028 3.181 238.090363 1.62 240.105713 100.0 280.136963 1.388 282.152863 33.009998 END IONS BEGIN IONS TITLE=CCMSLIB00010146858 PEPMASS=282.152 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=MCE-DRUG NAME=PRIDOPIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146858 SCANS=17134 70.535301 0.177 70.540184 0.258 173.520981 0.201 203.168289 0.274 240.10527 0.563 282.07901 0.634 282.094269 0.496 282.152557 100.0 282.209656 0.533 282.225922 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010146859 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=MCE-DRUG NAME=Sulfachloropyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010146859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146859 SCANS=17135 40.02639 0.199 41.038628 0.319 42.033916 0.14 43.017933 0.187 43.02914 0.249 44.049458 0.208 51.02298 0.603 52.018234 0.399 52.026375 0.155 53.002247 0.123 53.038624 18.292999 54.010071 0.245 54.033882 1.107 55.01791 0.187 56.049458 0.465 62.015148 0.137 63.022957 0.761 64.026321 0.103 65.038551 62.993 65.041367 0.557 65.044495 0.357 65.046532 0.283 66.033813 0.455 66.041954 1.64 67.02906 1.904 67.041702 0.111 68.049385 0.967 72.983841 0.244 79.017914 0.206 80.049461 39.173 80.051559 0.571 80.054718 0.126 83.049194 0.155 87.994858 0.172 90.033844 0.132 91.041763 0.094 91.054199 9.523 92.046051 0.249 92.049423 67.186996 92.052124 0.708 92.054802 0.133 92.057411 6.318 92.06031 0.217 92.063148 0.677 92.066887 0.201 94.039864 0.432 94.065193 0.339 108.044373 46.388 108.04644 0.581 108.048729 0.455 108.051804 0.494 108.057632 0.4 108.061562 0.353 110.059967 13.051 120.055611 0.617 130.016678 5.423 130.073563 0.211 149.714691 0.237 149.716949 0.21 155.981262 0.627 155.987671 0.563 156.011444 100.0 156.035583 0.503 156.041489 0.772 156.049713 0.216 162.123611 0.322 173.522476 0.205 173.524673 0.241 175.131241 0.372 184.074478 0.36 191.963074 0.249 204.17038 0.566 219.043747 0.352 220.111755 0.217 221.115845 2.832 243.106186 0.578 285.021484 7.669 285.153381 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010146860 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=MCE-DRUG NAME=Sulfachloropyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010146860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146860 SCANS=17136 41.038563 0.319 44.049458 0.208 56.049301 0.296 65.038414 24.427999 65.042313 0.557 65.044495 0.357 65.046532 0.283 67.028839 0.254 68.049332 0.967 72.983841 0.244 79.017914 0.206 80.049286 4.076 91.054108 6.994 92.049316 58.403999 92.057091 4.867 92.063148 0.677 92.066887 0.201 94.039619 0.249 94.065193 0.339 108.044281 43.368 108.051804 0.494 108.057632 0.4 108.061562 0.353 110.059906 13.051 120.05558 0.617 130.016647 3.673 130.073563 0.211 155.981262 0.627 155.987671 0.563 156.011444 100.0 156.035583 0.503 156.041489 0.772 156.049713 0.216 162.123611 0.322 173.522476 0.205 173.524673 0.241 175.131241 0.372 184.074478 0.36 191.963074 0.249 204.17038 0.566 219.043747 0.352 220.111755 0.217 221.115845 2.832 243.106186 0.578 285.021484 7.669 285.153381 4.949 END IONS BEGIN IONS TITLE=CCMSLIB00010146861 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=MCE-DRUG NAME=Sulfachloropyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010146861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146861 SCANS=17137 41.038563 0.546 44.049458 0.357 56.049301 0.506 65.038414 41.825001 65.042313 0.954 65.044495 0.611 65.046532 0.484 67.028839 0.435 68.049324 1.621 72.983841 0.417 79.017914 0.353 80.049286 6.98 91.054054 11.634 92.049286 100.0 92.056831 8.333 92.063171 1.159 92.066887 0.344 94.039619 0.426 108.04425 74.254997 108.051819 0.846 108.061699 0.604 110.059898 22.347 120.055702 0.881 130.016602 6.181 130.073563 0.361 156.011292 2.327 162.123611 0.551 175.131241 0.636 184.074478 0.616 204.17038 0.969 243.106293 0.989 285.15387 0.584 END IONS BEGIN IONS TITLE=CCMSLIB00010146862 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=MCE-DRUG NAME=Sulfachloropyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010146862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146862 SCANS=17138 65.038475 1.203 68.049301 1.298 80.049324 0.214 91.05407 9.388 92.049316 40.937 92.057114 5.899 92.063095 0.431 94.064957 0.375 108.044258 51.327 108.051781 0.508 108.057632 0.537 108.061417 0.43 110.059921 4.316 120.055527 0.828 130.016602 4.931 155.981064 0.655 156.011398 100.0 156.04126 0.799 156.049667 0.281 173.522476 0.275 191.963058 0.217 219.044113 0.473 221.115906 0.826 243.105927 0.348 285.022339 0.863 285.153625 6.643 END IONS BEGIN IONS TITLE=CCMSLIB00010146863 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=MCE-DRUG NAME=Sulfachloropyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010146863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146863 SCANS=17139 68.049515 0.231 91.05426 4.018 92.049583 8.104 92.057541 2.637 94.065392 0.339 108.044449 11.423 110.06015 0.423 120.055466 0.25 130.016769 2.206 155.981415 0.627 155.987671 0.563 156.01149 100.0 156.035583 0.503 156.041672 0.772 156.049759 0.216 173.524673 0.241 191.963074 0.249 219.04332 0.313 220.111755 0.217 221.115829 2.832 285.021423 7.669 285.153015 4.037 END IONS BEGIN IONS TITLE=CCMSLIB00010146864 PEPMASS=146.165 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=MCE-DRUG NAME=spermidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146864 SCANS=17140 41.038563 0.651 42.033875 10.714 43.041733 0.134 44.013142 0.428 44.049454 0.362 44.979321 0.429 45.033516 0.455 46.994919 1.088 53.038536 0.486 54.033718 0.441 55.017868 0.157 55.054195 7.229 56.049461 1.401 57.069897 0.126 58.065063 9.317 58.995026 0.315 61.010567 2.267 62.018269 0.23 65.005402 0.922 67.054184 0.324 69.057251 0.131 70.065063 1.205 72.075439 0.51 72.080566 100.0 72.085312 1.545 72.087769 1.92 72.089874 0.932 72.09272 0.476 74.059998 0.478 75.026085 0.467 75.091492 8.931 79.020988 0.256 81.033356 0.469 82.064949 2.137 84.080704 52.304001 84.083191 0.696 84.08609 0.391 84.089813 0.276 85.010574 0.206 86.060074 0.102 87.026108 1.845 88.075661 0.15 98.059952 2.251 100.075653 0.191 101.041855 2.557 110.096252 0.096 112.107376 0.281 112.112007 76.456001 112.115837 0.714 112.119011 0.281 118.065086 0.096 118.086182 1.237 128.070618 0.386 129.036789 0.588 129.138565 34.498001 129.144257 0.214 146.063156 1.154 146.081253 0.446 146.151779 0.228 146.165176 24.431 END IONS BEGIN IONS TITLE=CCMSLIB00010146865 PEPMASS=146.165 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=MCE-DRUG NAME=spermidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146865 SCANS=17141 41.03849 0.651 42.033772 2.154 44.049454 0.362 44.979286 0.429 46.994904 1.088 53.038425 0.486 54.033718 0.441 55.054115 7.229 56.049381 0.853 58.064983 7.794 58.995087 0.205 61.010506 2.267 62.018269 0.23 65.005402 0.922 70.06498 0.837 72.075439 0.51 72.080559 100.0 72.085312 1.545 72.087769 1.92 72.089874 0.932 72.09272 0.476 75.026085 0.467 75.091492 8.931 79.020988 0.256 81.033295 0.469 82.064926 2.137 84.080605 19.865999 84.08609 0.391 84.089813 0.276 87.026108 1.845 98.05986 1.203 101.041794 1.658 112.111923 24.364 112.119804 0.281 118.086151 0.752 128.070663 0.231 129.036789 0.588 129.138565 17.614 146.063156 1.154 146.081253 0.446 146.151779 0.228 146.165176 24.431 END IONS BEGIN IONS TITLE=CCMSLIB00010146866 PEPMASS=146.165 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=MCE-DRUG NAME=spermidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146866 SCANS=17142 41.03849 1.212 42.033772 4.009 44.049454 0.675 44.979286 0.798 46.9949 2.025 53.038425 0.904 54.033718 0.82 55.054115 13.455 56.049351 1.588 58.064987 14.508 61.010487 1.098 65.005394 1.498 70.064926 1.559 72.075424 0.442 72.080574 100.0 72.085129 1.574 72.08783 1.732 72.089928 0.923 84.080612 36.978001 84.08609 0.728 84.089813 0.515 112.111954 3.313 END IONS BEGIN IONS TITLE=CCMSLIB00010146867 PEPMASS=146.165 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=MCE-DRUG NAME=spermidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146867 SCANS=17143 55.054131 2.33 58.065002 5.425 61.010521 2.522 65.005402 0.668 70.065086 0.368 72.075417 0.412 72.080574 100.0 72.08532 1.737 72.087761 1.796 72.089874 0.922 72.092667 0.452 75.026077 0.475 75.091507 10.69 79.020988 0.306 81.033302 0.561 82.064934 1.712 84.080605 2.049 87.026123 2.209 98.059868 1.44 101.041847 1.985 112.111946 23.965 112.119881 0.289 118.086098 0.704 128.070435 0.276 129.036942 0.704 129.13858 21.083 146.063171 1.381 146.08139 0.533 146.165192 29.242001 END IONS BEGIN IONS TITLE=CCMSLIB00010146868 PEPMASS=146.165 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=MCE-DRUG NAME=spermidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146868 SCANS=17144 46.994915 0.203 55.0541 2.928 56.049507 0.222 58.064964 6.649 58.995087 0.205 61.010494 2.267 62.018269 0.23 65.005402 0.922 70.065018 0.43 72.075455 0.51 72.080544 100.0 72.085403 1.545 72.087746 1.92 72.089851 0.932 72.092758 0.476 75.026093 0.467 75.091476 6.607 81.033279 0.407 82.064926 2.137 84.080574 3.731 87.026085 1.644 98.059845 0.893 101.041718 1.059 112.111908 24.364 112.119743 0.281 118.086197 0.752 128.070923 0.204 129.036499 0.323 129.138535 11.506 146.063141 0.432 146.080978 0.227 146.151779 0.228 146.165131 8.781 END IONS BEGIN IONS TITLE=CCMSLIB00010146869 PEPMASS=150.058 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=MCE-DRUG NAME=L-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146869 SCANS=17145 41.03862 1.214 42.033859 0.169 43.017872 0.205 43.041698 0.296 43.054264 0.132 44.049416 1.026 44.979374 22.780001 45.033531 0.149 45.987213 14.639 46.995014 4.529 49.010658 1.696 53.013454 0.204 53.038578 4.514 55.054295 0.079 56.049412 60.363998 56.052269 1.559 56.055775 0.554 57.033489 2.595 57.934685 0.133 57.987179 0.226 58.994961 7.183 60.998116 0.144 61.003101 0.066 61.006641 0.281 61.010578 100.0 61.013695 1.766 61.017857 0.654 61.019859 0.263 62.989761 0.324 67.934563 0.284 68.025589 0.132 70.994934 4.231 72.002747 12.051 72.005074 0.131 73.010551 0.251 74.018486 0.083 74.023521 4.71 74.05986 3.789 74.989906 1.554 75.026268 2.025 77.005508 1.694 78.013168 0.201 79.021019 0.176 84.044281 1.462 85.010612 3.277 85.028397 6.772 86.989975 0.18 87.019646 0.116 87.023949 0.624 87.026299 48.82 87.029274 0.265 87.044106 0.104 89.041954 0.718 91.021255 1.213 92.488937 0.178 92.989456 0.073 100.000641 0.551 100.501114 0.087 100.504463 0.261 101.004974 0.294 101.503418 0.134 102.054794 12.481 102.057007 0.084 102.061821 0.196 103.021324 0.07 104.03611 0.235 104.04351 0.171 104.05265 57.282001 104.059929 1.082 104.065315 0.639 104.068817 0.525 105.000526 2.662 105.036919 2.464 106.955688 0.187 108.016289 1.373 108.516769 0.291 109.014931 0.3 115.021339 0.452 118.00576 0.171 126.971741 0.173 130.506378 0.551 131.006958 0.16 132.065414 0.181 132.101685 0.135 133.007996 0.251 133.024323 0.091 133.027435 0.456 133.031815 43.152 133.039536 0.085 133.055084 0.304 138.018127 0.415 149.716705 0.144 150.058426 13.433 150.112488 0.166 173.523727 0.105 END IONS BEGIN IONS TITLE=CCMSLIB00010146870 PEPMASS=150.058 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=MCE-DRUG NAME=L-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146870 SCANS=17146 41.038506 0.346 42.033779 0.201 44.0494 1.494 44.979263 5.514 45.987076 1.737 46.994904 1.412 49.010559 0.558 53.038437 0.805 56.049297 87.917999 56.05249 2.271 56.055775 0.806 57.033321 0.649 57.934685 0.193 58.994823 1.757 61.006279 0.41 61.010448 100.0 61.01403 2.572 61.01778 0.953 61.019859 0.383 62.989731 0.472 67.934563 0.414 70.994743 0.258 72.002563 1.316 74.023415 4.064 74.059784 5.518 74.989761 0.291 75.02607 0.763 77.005302 0.449 78.013168 0.293 79.021019 0.256 84.044197 1.298 85.010506 0.542 85.028152 2.099 87.026085 8.757 89.041672 0.339 91.021286 0.205 92.488937 0.259 100.00061 0.803 100.504272 0.37 102.054741 18.177999 102.061821 0.285 104.03611 0.343 104.04351 0.249 104.052643 83.429001 104.059929 1.577 104.065315 0.931 104.068817 0.764 105.000336 0.746 105.036667 1.094 106.955688 0.272 108.016266 1.999 108.516785 0.394 109.014954 0.437 118.00576 0.249 126.971741 0.253 130.506378 0.803 131.007004 0.233 132.065262 0.264 132.101456 0.197 133.007996 0.365 133.031723 62.848999 133.055084 0.443 138.018127 0.605 150.058426 19.565001 150.112488 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010146871 PEPMASS=150.058 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=MCE-DRUG NAME=L-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146871 SCANS=17147 41.038506 0.346 42.033779 0.201 44.0494 1.494 44.979259 5.514 45.987076 1.737 46.994904 1.412 49.010559 0.558 53.038437 0.805 56.049313 66.477997 56.052467 1.518 56.05426 1.402 56.05579 0.635 57.033306 0.649 57.934685 0.193 58.994808 1.757 61.006279 0.41 61.010448 100.0 61.014015 2.572 61.015976 1.911 61.01775 0.953 61.019859 0.383 62.989731 0.472 67.934563 0.414 70.994743 0.258 72.002563 1.316 74.023422 4.064 74.059799 0.852 74.989746 0.287 77.005264 0.449 84.04422 0.484 85.010429 0.542 85.028122 0.419 87.02607 2.404 92.488937 0.259 100.00061 0.803 100.504272 0.37 102.054611 0.471 END IONS BEGIN IONS TITLE=CCMSLIB00010146872 PEPMASS=150.058 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=MCE-DRUG NAME=L-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146872 SCANS=17148 56.049282 79.595001 56.052498 2.458 56.054153 1.805 56.055775 0.678 57.033371 0.396 61.010441 19.424999 61.014057 0.581 61.015812 0.36 74.023399 2.041 74.059776 5.152 75.026077 0.425 79.021019 0.307 84.044205 0.933 85.028122 1.701 87.026077 6.133 102.054733 21.788 102.061874 0.34 104.036072 0.411 104.04351 0.298 104.052628 100.0 104.059959 1.89 104.065277 1.116 104.068748 0.916 105.000336 0.486 105.03669 0.971 106.955795 0.326 108.016273 0.941 118.00576 0.298 126.971741 0.303 130.506393 0.962 131.007004 0.279 132.065338 0.316 133.007996 0.438 133.031723 75.332001 133.055038 0.532 138.018066 0.725 150.058426 23.451 150.112396 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010146873 PEPMASS=150.058 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=MCE-DRUG NAME=L-methionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146873 SCANS=17149 44.049389 0.315 44.979324 0.313 56.049297 100.0 56.052502 2.583 56.054207 2.1 56.055763 0.917 56.057678 0.473 57.03331 0.58 58.994953 0.27 61.010456 35.903999 61.014061 0.955 61.015938 0.709 61.017899 0.303 74.023407 3.977 74.059784 6.276 74.989777 0.332 75.02607 0.868 77.005386 0.265 78.013168 0.333 84.044189 1.476 85.010666 0.313 85.028175 2.388 87.026093 9.961 89.041672 0.386 91.021286 0.234 102.054749 20.524 102.061768 0.325 104.036156 0.305 104.052658 70.337997 104.059883 1.242 104.065384 0.651 104.068909 0.688 105.000336 0.848 105.036652 1.245 106.955582 0.29 108.016258 2.274 108.516785 0.448 109.014954 0.497 130.506363 0.792 132.065186 0.254 132.101456 0.224 133.031738 48.005001 133.055161 0.38 138.018265 0.332 150.058426 6.451 150.112564 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010146874 PEPMASS=198.003 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=MCE-DRUG NAME=Selenomethionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146874 SCANS=17150 41.038616 0.956 42.010128 0.092 42.033897 0.147 43.017906 0.587 43.041702 0.128 44.049438 0.948 45.033531 0.194 45.244682 0.22 51.022945 0.145 53.013416 0.144 53.038586 14.824 54.046394 1.262 55.017914 0.099 55.054218 1.982 56.046902 0.143 56.049435 77.776001 56.051826 0.724 56.05431 1.242 56.964775 0.134 57.033493 4.413 58.041309 0.186 58.065048 0.214 68.025589 1.213 69.033424 2.085 74.023529 4.089 74.059952 3.333 74.927437 0.411 74.931007 0.213 75.935303 0.189 79.915916 3.154 80.923759 1.389 82.939369 32.832001 82.941628 0.513 84.044296 1.363 85.028374 9.949 86.036186 0.681 87.044014 0.679 92.923744 22.396999 92.92643 0.328 93.931572 13.908 93.93428 0.219 94.939392 42.821999 94.942474 0.552 96.939491 1.029 96.955055 2.196 102.054848 13.426 102.061516 0.226 106.939384 14.641 106.942596 0.102 106.955849 0.228 108.946709 0.139 108.950577 0.46 108.955032 100.0 108.958611 1.333 108.961685 0.839 108.964592 0.133 108.966896 0.113 108.972481 0.432 109.926544 0.106 115.954071 0.152 118.939438 0.661 119.947243 2.419 120.955093 0.207 122.934334 1.207 122.970726 3.116 123.950554 0.296 124.950005 1.274 132.955078 6.437 132.971481 0.11 133.964935 0.225 134.043503 0.1 134.934494 0.239 134.9646 0.334 134.970718 59.645 134.973129 0.759 134.975769 0.441 134.978577 0.269 136.950058 0.108 136.986404 0.406 138.965683 2.344 149.7146 0.367 149.716904 0.307 150.965591 0.342 151.997208 36.335999 152.025635 0.243 152.944901 2.977 152.981293 4.096 162.965622 1.245 169.956177 0.707 173.522659 0.125 173.52475 0.149 180.938583 0.535 180.946274 0.362 180.966919 0.382 180.976303 79.424004 180.985687 0.351 180.988373 0.139 181.006302 0.518 181.013763 0.633 198.002869 10.658 END IONS BEGIN IONS TITLE=CCMSLIB00010146875 PEPMASS=198.003 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=MCE-DRUG NAME=Selenomethionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146875 SCANS=17151 41.038551 0.376 44.049423 1.194 45.244965 0.277 53.038464 3.299 54.046265 0.495 55.054066 0.778 56.0494 76.449997 56.05204 0.911 56.05431 1.564 57.033417 1.09 58.065048 0.27 68.025398 0.372 69.033249 0.514 74.023476 5.035 74.059929 4.196 74.927353 0.518 74.931244 0.268 82.939224 15.127 84.044258 0.836 85.02829 1.873 92.923599 5.242 93.931465 2.249 94.93927 7.45 96.939491 1.296 96.954956 0.704 102.054825 16.905001 102.061516 0.284 106.939278 4.559 108.954979 63.754002 108.962494 1.056 108.972481 0.544 119.947273 0.276 122.970665 1.131 123.950554 0.373 124.949898 0.282 132.954956 1.293 133.964935 0.283 134.970688 11.606 138.965561 0.318 149.714157 0.462 151.997208 45.749001 152.025635 0.306 152.94487 0.996 152.981262 1.74 162.965485 0.501 169.956177 0.89 180.938583 0.674 180.946274 0.456 180.976273 100.0 181.006302 0.652 181.013763 0.797 198.002869 13.419 END IONS BEGIN IONS TITLE=CCMSLIB00010146876 PEPMASS=198.003 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=MCE-DRUG NAME=Selenomethionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146876 SCANS=17152 56.049484 97.231003 56.05204 1.523 56.054462 0.661 56.055965 0.78 57.033508 0.868 74.023575 3.054 74.05999 7.011 84.044327 1.288 85.028343 3.13 94.939514 0.745 102.054871 27.208 106.939331 0.53 108.955055 46.139999 122.970665 1.889 123.950554 0.623 132.954849 0.68 134.970718 19.391001 138.965591 0.531 149.714157 0.772 151.997238 51.993 152.94487 1.664 152.981277 2.908 162.965652 0.784 169.956131 1.078 180.938553 0.705 180.976303 100.0 181.013672 0.73 198.002899 5.879 END IONS BEGIN IONS TITLE=CCMSLIB00010146877 PEPMASS=198.003 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=MCE-DRUG NAME=Selenomethionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146877 SCANS=17153 41.038551 0.491 44.049423 1.562 53.038464 4.315 54.046265 0.647 55.054066 1.018 56.049335 100.0 56.052448 1.928 56.054314 2.046 56.055801 0.985 57.033375 1.426 58.065048 0.353 68.025398 0.486 69.033249 0.672 74.02343 6.585 74.059822 1.904 74.927353 0.677 74.931244 0.351 82.939224 19.785999 84.044197 1.094 85.02813 1.062 92.923599 6.856 93.931465 2.942 94.939255 9.745 96.939491 1.695 96.954956 0.921 102.054794 1.995 106.93927 5.963 108.954941 83.392998 108.962448 1.381 108.972481 0.712 119.947273 0.361 124.949898 0.369 132.954987 1.691 134.970718 4.073 138.965515 0.36 END IONS BEGIN IONS TITLE=CCMSLIB00010146878 PEPMASS=198.003 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=MCE-DRUG NAME=Selenomethionine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146878 SCANS=17154 45.244965 0.277 56.049408 42.313 56.052372 0.401 57.033405 0.501 74.023537 0.998 74.059891 2.879 84.044266 0.692 85.02832 1.225 102.054779 16.905001 102.061516 0.284 108.954979 17.907 108.962646 0.299 122.970657 0.775 133.964935 0.283 134.970642 7.391 151.997177 45.749001 152.025635 0.306 152.944855 0.553 152.981247 1.724 162.965317 0.501 169.956223 0.89 180.938599 0.674 180.946274 0.456 180.976257 100.0 181.006302 0.652 181.013824 0.797 198.002853 13.419 END IONS BEGIN IONS TITLE=CCMSLIB00010146879 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146879 SCANS=17155 41.026146 0.164 41.03867 0.422 42.033855 2.898 43.041748 0.736 43.054218 0.405 44.049526 1.803 45.033527 0.645 50.015182 0.467 51.022999 15.196 53.038647 1.565 55.054211 0.407 56.04948 10.019 57.033493 1.271 57.057343 1.881 58.065109 1.451 61.010418 0.499 63.022964 0.969 64.030853 0.171 65.038612 5.199 66.04644 0.23 67.05423 0.157 68.049461 3.856 69.044777 0.226 70.065048 16.232 70.069763 0.366 72.080704 0.958 74.060028 1.88 75.044113 0.136 77.038605 9.733 78.046425 1.334 79.054184 1.274 80.049538 0.317 82.065117 0.752 83.060402 0.587 84.080658 12.792 85.083954 0.782 85.088379 0.893 88.075714 0.322 89.038605 2.004 90.04644 1.749 91.05426 15.11 92.049431 1.123 93.057312 3.221 93.069817 1.077 94.065094 0.65 95.049171 21.597 95.051949 0.236 96.080635 0.429 100.075699 4.14 102.046432 0.242 103.054245 4.295 103.912697 0.166 104.049492 25.474001 104.051704 0.147 105.044762 2.717 105.057304 1.024 105.069954 0.34 106.065132 1.547 114.09127 0.718 115.054298 0.553 116.049622 0.285 116.062103 0.215 117.057365 3.557 117.070007 0.336 118.065186 26.309 118.086288 13.942 119.07299 1.08 120.080833 51.757 120.083809 0.396 120.085861 0.341 120.089302 0.405 128.049591 0.156 130.065186 1.214 131.060455 5.373 131.073029 1.18 132.080872 18.118 132.083267 0.215 134.096497 0.538 144.056274 0.315 144.068268 0.239 144.080933 0.859 145.076126 9.172 146.096573 1.088 149.714478 0.486 149.716965 0.414 159.091858 4.44 160.084229 0.394 160.091888 0.326 160.099655 48.610001 160.107483 0.311 160.114838 0.383 161.107895 0.45 162.115707 0.512 163.123337 1.388 173.10788 0.476 174.115494 0.702 175.123276 3.97 186.11528 0.324 188.130981 0.411 189.138809 1.694 201.138901 0.689 208.558716 0.371 219.149612 2.165 235.144882 0.668 236.590714 5.865 237.091293 2.575 237.101227 0.922 237.11496 0.353 237.160172 100.0 237.205338 0.574 237.216187 0.761 237.232315 0.337 237.592896 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010146880 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146880 SCANS=17156 41.038651 0.422 42.033806 2.898 43.054153 0.405 44.049484 1.803 45.033436 0.534 55.054176 0.407 56.049412 10.019 57.033447 1.271 58.06506 1.451 61.010418 0.499 68.049271 0.642 70.065025 16.232 70.069763 0.366 72.080658 0.958 74.059982 1.651 77.038567 0.758 79.054031 0.651 82.065086 0.752 84.080658 12.792 85.083954 0.782 85.088379 0.893 91.054161 1.604 92.04924 0.373 93.057159 0.935 93.069687 0.694 94.064896 0.513 95.049011 2.759 96.080635 0.429 100.075661 3.345 103.054146 2.155 104.049408 10.951 105.044624 0.502 105.05719 0.422 106.065086 1.547 114.09127 0.718 117.05732 0.721 118.065163 5.948 118.086281 13.171 119.072937 0.777 120.080826 22.506001 120.089302 0.405 130.064987 0.443 131.072952 0.803 132.080872 14.397 134.096497 0.538 144.056274 0.315 144.080933 0.859 145.076218 0.987 146.096573 1.088 159.091888 1.587 160.084229 0.394 160.099731 17.649 160.114838 0.383 161.108032 0.45 162.115707 0.512 163.123337 1.388 173.10788 0.476 174.115494 0.702 175.123276 3.97 186.11528 0.324 188.130981 0.411 189.138809 1.694 201.138901 0.689 208.558716 0.371 219.149612 2.165 235.144882 0.668 236.590714 5.865 237.091293 2.575 237.101227 0.922 237.11496 0.353 237.160172 100.0 237.205338 0.574 237.216187 0.761 237.232315 0.337 237.592896 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010146881 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146881 SCANS=17157 41.038563 1.877 42.033752 12.875 43.054153 1.798 44.049408 8.01 45.033436 2.372 55.054176 1.808 56.049328 44.514999 57.033356 5.645 58.064949 6.447 61.010418 2.216 68.049271 2.852 70.064911 69.293999 70.069763 1.626 72.080513 4.255 74.059868 5.452 77.038567 3.369 79.054031 2.895 82.064926 3.34 84.080612 41.408001 85.083954 2.969 91.054077 7.125 92.04924 1.658 93.057076 4.156 93.069687 3.084 94.064896 2.281 95.048973 12.258 96.08046 1.734 100.075539 10.521 103.0541 9.573 104.049347 48.659 105.044624 2.23 105.05719 1.876 106.065079 6.875 117.05732 3.205 118.065056 26.427999 118.086174 15.285 119.072937 3.45 120.080742 100.0 120.089302 1.801 130.064987 1.97 131.072769 3.567 132.080811 38.52 144.056274 1.401 144.080902 3.819 145.076218 4.386 146.096466 3.233 159.091812 6.952 160.084244 1.42 160.099731 44.181 163.123322 1.531 173.107758 2.015 175.123413 3.011 186.11528 1.438 END IONS BEGIN IONS TITLE=CCMSLIB00010146882 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146882 SCANS=17158 56.049431 0.317 70.064865 0.751 84.080444 6.79 85.083717 0.529 85.088379 0.893 114.091187 0.388 118.086021 2.992 120.080658 1.487 132.080566 1.344 160.099518 2.181 163.123199 0.451 175.122986 1.723 189.138687 1.629 208.558716 0.371 219.149506 2.165 235.14505 0.606 236.590714 5.865 237.091293 2.575 237.101227 0.922 237.11496 0.353 237.160156 100.0 237.205338 0.574 237.216187 0.761 237.232315 0.337 237.592896 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010146883 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146883 SCANS=17159 41.038761 1.567 42.033951 4.761 44.049603 5.339 56.049541 29.646999 57.033562 4.682 58.065178 6.397 70.065147 74.813004 72.080811 4.179 74.060066 7.609 82.065292 2.758 84.080803 58.956001 85.084106 3.602 91.054558 1.532 93.057411 1.532 95.049355 1.665 96.080795 1.976 100.075752 15.416 103.054306 2.717 104.049553 22.431 106.065102 4.097 114.091316 3.31 118.065353 15.689 118.086365 60.702999 120.080917 100.0 131.07341 1.58 132.080933 66.355003 134.096497 2.482 144.080963 3.414 146.096664 5.013 159.091949 7.314 160.084229 1.817 160.099762 81.343002 160.114838 1.766 161.108032 2.075 162.115707 2.361 163.123398 6.399 173.107986 2.195 174.115494 3.234 175.123367 18.299999 188.130981 1.892 189.138947 7.806 201.138901 3.176 219.149887 3.787 235.14473 3.078 237.160324 34.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010146884 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146884 SCANS=17160 41.038589 2.89 42.033768 14.076 43.054157 2.283 44.049423 10.558 45.033436 2.551 55.054173 2.395 56.049347 50.091999 57.033382 7.462 58.064968 7.074 68.049271 4.385 70.064957 66.153999 72.080498 3.941 74.059914 7.661 77.038528 4.982 79.054184 2.441 82.064919 4.403 84.08065 63.765999 85.083954 4.572 91.054131 5.949 92.049248 2.554 93.057129 3.556 93.069725 3.531 95.049057 14.704 100.075645 13.021 103.054176 10.611 104.049408 50.313999 105.044701 2.99 106.065193 8.598 117.057343 4.012 118.06517 25.688 118.08625 12.969 119.073105 4.221 120.080818 100.0 130.064896 2.138 131.072723 2.222 132.080872 36.521 144.056274 2.157 144.08107 4.072 145.076248 5.304 146.096481 2.798 159.091812 6.875 160.099792 44.599998 END IONS BEGIN IONS TITLE=CCMSLIB00010146885 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146885 SCANS=17161 56.049431 0.419 70.064804 0.772 84.080437 8.958 85.083717 0.698 85.088379 1.178 118.085991 3.464 120.080643 1.616 132.080536 1.316 160.099533 2.21 163.123383 0.422 175.122925 1.995 189.13858 1.914 208.558716 0.49 219.14949 2.001 235.144913 0.629 236.590714 7.737 237.091553 3.397 237.160141 100.0 237.216217 0.797 237.592896 0.607 END IONS BEGIN IONS TITLE=CCMSLIB00010146886 PEPMASS=237.16 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=MCE-DRUG NAME=Levodropropizine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@@H](O)CN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 INCHIAUX=PTVWPYVOOKLBCG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146886 SCANS=17162 42.033928 5.066 44.049591 6.699 56.04953 31.700001 57.033512 4.792 58.065113 4.43 70.065132 72.879997 72.080894 2.673 74.060059 6.256 82.065315 3.831 84.080803 83.692001 85.084106 5.113 95.049019 2.068 100.075737 13.936 103.054367 2.25 104.049568 22.391001 106.065125 3.4 114.091171 2.529 118.065361 15.626 118.08638 57.078999 120.080933 100.0 132.080963 64.556999 144.080887 3.659 146.096649 5.086 159.092041 8.178 160.099823 76.269997 160.114838 2.508 162.115753 2.266 163.12352 5.057 173.108307 2.014 174.114807 2.149 175.123367 15.831 188.131302 2.102 189.139236 6.171 201.138718 3.136 219.150909 2.717 235.145065 3.009 237.160492 30.534 END IONS BEGIN IONS TITLE=CCMSLIB00010146887 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146887 SCANS=17163 41.038616 13.306 43.054256 15.471 50.015148 1.269 51.02298 19.458 53.038612 4.839 55.054184 4.05 57.069881 41.875999 63.02293 3.507 65.038574 9.012 66.046432 0.943 69.069847 2.069 71.085526 36.316002 71.090157 1.367 74.015099 1.039 75.022911 1.043 76.030724 1.46 77.038582 6.949 78.046402 11.294 79.054207 20.437 87.022888 0.72 89.038544 3.609 91.054169 26.323 95.049141 29.125 102.04641 19.457001 103.054214 9.949 105.044724 3.755 105.069878 100.0 105.074043 1.073 115.05423 21.405001 116.062065 3.578 117.069954 10.554 119.085655 3.281 126.046463 1.855 127.054253 5.243 128.059357 0.649 128.062057 70.871002 128.064377 1.215 129.069901 9.965 131.085587 34.533001 141.069916 32.123001 142.077759 26.606001 143.085602 68.224998 145.06485 8.106 145.101334 5.582 149.699112 0.652 149.705078 1.248 149.71254 1.772 149.715393 3.341 149.718155 1.971 149.725937 1.247 152.062088 1.049 155.06044 0.963 155.085556 2.274 156.093399 4.251 157.101303 36.736 161.096405 1.63 163.054337 1.092 164.062225 1.633 165.070084 4.577 171.117004 2.279 173.519089 1.294 173.523239 1.886 173.525391 1.385 175.111267 1.601 197.096436 2.858 203.179794 11.709 229.195496 4.43 243.211105 14.475 255.204803 0.642 255.211044 85.572998 273.221619 2.241 290.248688 2.445 308.25885 59.173 END IONS BEGIN IONS TITLE=CCMSLIB00010146888 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146888 SCANS=17164 41.038601 16.858 43.054245 19.601 55.054157 5.132 57.069878 53.054001 69.069824 2.622 71.085526 46.011002 71.090157 1.732 79.054008 2.216 91.054062 31.504999 105.069885 77.857002 115.054153 3.051 117.069962 13.371 119.085655 4.157 128.062012 13.218 129.069931 11.742 131.085678 17.091 141.070007 2.156 142.077667 7.943 143.085693 45.937 145.101334 7.072 156.093414 2.165 157.101425 25.125999 161.096405 2.065 165.070038 2.04 171.11705 2.888 173.519089 1.639 173.523163 2.389 175.111267 2.028 197.096436 3.621 203.179794 14.835 229.195496 5.613 243.211105 18.339001 255.211166 100.0 273.221619 2.839 290.248688 3.098 308.25885 74.968002 END IONS BEGIN IONS TITLE=CCMSLIB00010146889 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146889 SCANS=17165 41.03854 21.653 43.054184 25.174999 55.054157 6.591 57.069759 60.626999 69.069717 3.367 71.085342 15.193 79.054008 2.846 91.054062 40.466 105.069771 100.0 115.054153 3.918 117.069931 11.781 119.085556 5.339 128.062012 16.976999 129.069824 15.082 131.085541 14.559 141.070007 2.77 142.077667 10.202 143.085526 19.024 145.101028 3.693 156.093414 2.781 157.101364 12.605 165.070038 2.62 173.523544 3.069 END IONS BEGIN IONS TITLE=CCMSLIB00010146890 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146890 SCANS=17166 41.038742 7.832 43.054375 12.629 57.069977 73.023003 69.069954 2.945 71.085602 63.327999 71.090157 2.383 105.070015 100.0 117.070007 18.403 119.085785 4.131 129.07016 11.093 131.08577 23.523001 143.085831 63.227001 145.101547 9.734 157.101517 34.582001 161.096313 2.843 171.117386 3.975 173.522659 2.432 197.096741 4.984 203.180008 13.822 229.195648 6.334 243.211349 16.975 255.211472 91.088997 308.259277 6.348 END IONS BEGIN IONS TITLE=CCMSLIB00010146891 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146891 SCANS=17167 41.038746 1.634 57.069889 22.334 71.085487 24.27 105.069878 23.833 117.069916 8.154 129.069839 4.44 131.085693 10.731 143.085587 32.298 145.101196 3.969 157.101318 13.368 161.096497 1.777 171.116669 2.522 173.519089 1.639 175.111267 2.028 197.0961 3.397 203.179642 14.835 229.195374 5.613 243.210938 18.339001 255.210968 100.0 273.221619 2.839 290.248688 3.098 308.25885 74.968002 END IONS BEGIN IONS TITLE=CCMSLIB00010146892 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146892 SCANS=17168 41.03854 21.653 43.054188 25.174999 55.054157 6.591 57.069763 60.626999 69.069717 3.367 71.08535 15.193 79.054008 2.846 91.054062 40.466 105.069763 100.0 115.054153 3.918 117.069878 11.781 119.085556 5.339 128.062012 16.976999 129.069839 15.082 131.085541 14.559 141.070007 2.77 142.077728 10.202 143.085526 19.024 145.101028 3.693 156.093414 2.781 157.101334 12.605 165.070038 2.62 END IONS BEGIN IONS TITLE=CCMSLIB00010146893 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146893 SCANS=17169 41.038742 7.832 43.054394 12.629 57.070011 73.023003 69.069954 2.945 71.08564 63.327999 71.090157 2.383 105.070061 100.0 117.070053 18.403 119.085785 4.131 129.07019 11.093 131.08577 23.523001 143.085876 63.227001 145.101547 9.734 157.101547 34.582001 161.096313 2.843 171.117386 3.975 197.096741 4.984 203.180038 13.822 229.195648 6.334 243.211487 16.975 255.211441 91.088997 308.259277 6.348 END IONS BEGIN IONS TITLE=CCMSLIB00010146894 PEPMASS=308.258 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=MCE-DRUG NAME=Fingolimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146894 SCANS=17170 41.038746 1.634 57.06992 22.334 71.085526 24.27 105.069893 23.833 117.069916 8.154 129.069839 4.44 131.085678 10.731 143.085602 32.298 145.101196 3.969 157.101379 13.368 161.096497 1.777 171.116669 2.522 173.519089 1.639 175.111267 2.028 197.0961 3.397 203.179642 14.835 229.195374 5.613 243.210999 18.339001 255.210861 100.0 273.221619 2.839 290.248688 3.098 308.258698 74.968002 END IONS BEGIN IONS TITLE=CCMSLIB00010146895 PEPMASS=470.175 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=MCE-DRUG NAME=Dacomitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ INCHIAUX=LVXJQMNHJWSHET-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146895 SCANS=17171 41.038651 7.238 42.033905 7.584 55.054279 3.981 60.044415 3.824 68.049477 5.021 69.033455 13.382 69.069832 7.448 84.080711 13.772 94.065147 5.67 96.044296 10.21 96.080849 10.328 98.096466 3.97 122.096527 3.877 124.112106 100.0 128.106995 75.064003 149.716049 12.416 152.107025 56.992001 173.518616 12.969 173.528519 11.478 215.082336 8.046 304.053741 10.319 319.076721 16.992001 470.175995 30.844 END IONS BEGIN IONS TITLE=CCMSLIB00010146896 PEPMASS=470.175 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=MCE-DRUG NAME=Dacomitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ INCHIAUX=LVXJQMNHJWSHET-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146896 SCANS=17172 84.08065 30.476 96.044273 22.594 124.112045 100.0 128.106964 60.084 152.107086 68.807999 173.518616 28.698 173.528519 25.399 215.082336 17.805 304.053741 22.834 319.076721 37.601002 470.175995 68.251999 END IONS BEGIN IONS TITLE=CCMSLIB00010146897 PEPMASS=470.175 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=MCE-DRUG NAME=Dacomitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ INCHIAUX=LVXJQMNHJWSHET-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146897 SCANS=17173 84.080711 43.712002 96.044273 32.407001 124.112015 100.0 128.106934 40.653 152.106979 57.189999 173.519424 34.883999 304.053741 32.751999 319.076324 22.955999 END IONS BEGIN IONS TITLE=CCMSLIB00010146899 PEPMASS=470.175 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=MCE-DRUG NAME=Dacomitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ INCHIAUX=LVXJQMNHJWSHET-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146899 SCANS=17175 84.080551 19.899 124.112061 100.0 128.106979 60.084 152.107147 68.807999 173.517929 28.698 215.082336 17.805 319.076874 37.601002 END IONS BEGIN IONS TITLE=CCMSLIB00010146900 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146900 SCANS=17176 56.049282 1.549 83.053871 0.739 83.060043 100.0 83.06601 2.461 83.068893 2.249 138.0103 18.767 149.713562 0.599 149.716232 2.195 173.514847 0.576 173.523209 1.202 173.525909 1.032 173.528336 1.107 173.531662 0.702 207.105026 0.613 242.073425 1.097 270.068542 9.2 295.064575 1.242 407.072266 8.806 489.125366 5.491 END IONS BEGIN IONS TITLE=CCMSLIB00010146901 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146901 SCANS=17177 56.049282 1.549 83.053871 0.739 83.060043 100.0 83.06601 2.461 83.068893 2.249 138.0103 18.767 173.514847 0.576 173.523819 1.202 173.528336 1.107 173.531662 0.702 207.105026 0.613 242.073425 1.097 270.068542 9.2 295.064575 1.242 407.072266 8.806 489.125366 5.491 END IONS BEGIN IONS TITLE=CCMSLIB00010146902 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146902 SCANS=17178 56.049282 1.631 83.053795 0.568 83.060043 100.0 83.066139 2.213 83.068909 2.126 138.0103 19.753 173.523819 1.265 173.528824 1.056 207.105026 0.645 242.073425 1.154 270.068542 9.683 295.064575 1.308 407.072296 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010146903 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146903 SCANS=17179 83.053932 0.739 83.05999 100.0 83.065964 2.461 83.068878 2.249 173.527374 1.107 173.531418 0.702 407.072083 8.806 489.123291 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146904 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146904 SCANS=17180 83.060158 100.0 83.065826 1.619 173.514847 1.167 173.528976 1.801 173.531967 1.172 407.07254 11.029 489.12561 11.129 END IONS BEGIN IONS TITLE=CCMSLIB00010146905 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146905 SCANS=17181 56.049282 1.631 83.053795 0.568 83.059998 100.0 83.066071 2.213 83.068909 2.126 138.010239 19.753 173.523819 1.265 207.105026 0.645 242.073425 1.154 270.068451 9.683 295.064575 1.308 407.072662 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010146906 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146906 SCANS=17182 83.053932 0.739 83.059944 100.0 83.06588 2.461 83.068878 2.249 173.531418 0.702 407.07196 8.806 489.123291 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010146907 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib S enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1 INCHIAUX=PLHJCIYEEKOWNM-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146907 SCANS=17183 83.060135 100.0 83.065826 1.619 173.514847 1.167 173.531967 1.172 407.07254 11.029 489.125458 11.129 END IONS BEGIN IONS TITLE=CCMSLIB00010146908 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146908 SCANS=17184 42.033722 3.908 44.04932 1.608 55.053978 1.012 56.049267 0.951 58.064888 100.0 58.06826 2.534 58.07164 1.091 65.038239 1.215 68.04908 3.011 72.080482 1.532 82.064796 6.239 83.072571 2.054 84.080475 29.282 91.053925 3.511 98.096123 17.955999 116.106621 1.192 118.064796 4.836 130.065002 1.757 144.080505 1.412 149.710358 1.864 149.713745 1.787 149.717667 1.762 149.720825 1.291 149.725128 0.7 168.081039 0.789 173.517715 0.791 173.519791 1.094 173.523788 1.175 173.527466 0.94 173.528702 0.77 191.072662 0.887 192.081039 0.865 194.059937 1.507 203.073334 0.694 207.091949 1.423 216.081024 1.348 217.088577 4.262 218.096436 1.913 223.050186 1.071 237.065384 0.689 246.091629 0.981 249.066284 0.991 251.072464 0.703 263.081207 2.03 264.078522 0.654 264.081909 0.765 266.084808 1.486 267.076111 0.786 267.092316 0.718 268.099365 1.245 269.108459 0.871 281.093323 0.694 281.10553 1.005 282.115417 0.943 283.123596 1.481 289.097565 6.424 291.09201 0.896 292.099396 1.668 293.106598 1.119 295.122284 1.19 297.102692 0.823 307.123047 2.046 308.130371 0.862 309.139038 1.558 313.133881 1.131 335.156097 0.925 337.093506 0.699 338.09317 1.224 341.12973 0.789 353.164825 1.598 378.123901 0.91 379.135254 1.072 380.140015 0.92 382.116058 0.691 384.133209 1.094 398.148285 0.98 424.166321 1.44 469.223389 20.579 END IONS BEGIN IONS TITLE=CCMSLIB00010146909 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146909 SCANS=17185 42.033733 3.908 44.049328 1.608 55.053913 0.927 56.049267 0.951 58.064888 100.0 58.06826 2.534 58.07164 1.091 68.04908 1.142 72.080482 1.532 82.064804 6.239 83.072556 2.054 84.080475 29.282 91.054192 0.671 98.096146 17.955999 116.106621 1.192 118.064842 3.546 130.065002 1.757 144.080505 1.412 168.081039 0.789 173.519775 1.094 192.080688 0.865 194.059937 1.507 207.091949 1.423 223.050186 1.071 237.065384 0.689 249.066284 0.991 263.081818 1.746 267.076111 0.786 268.099182 1.245 269.108917 0.871 281.093323 0.694 281.10553 1.005 282.115417 0.943 283.123596 1.481 289.097778 6.424 295.122284 1.19 297.102692 0.823 307.123047 2.046 308.130371 0.862 309.139038 1.558 313.133881 1.131 335.156097 0.925 337.093506 0.699 338.09317 1.224 341.12973 0.789 353.164825 1.598 378.123901 0.91 379.135254 1.072 380.140015 0.92 382.116058 0.691 384.133209 1.094 398.148285 0.98 424.166321 1.44 469.223389 20.579 END IONS BEGIN IONS TITLE=CCMSLIB00010146910 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146910 SCANS=17186 42.033726 3.98 44.049305 1.638 55.053913 0.944 56.049149 0.969 58.064873 100.0 58.068268 2.58 58.070004 2.064 58.07164 1.111 68.04908 1.163 72.080482 1.56 82.064796 6.354 83.072556 2.092 84.08046 22.443001 91.054192 0.683 98.09613 18.287001 116.106644 1.214 118.064865 3.611 130.06488 1.789 144.080551 1.438 168.081039 0.804 173.519501 1.114 192.080688 0.881 194.060074 1.534 207.091995 1.449 223.050186 1.09 237.065384 0.701 249.066284 1.01 263.082367 0.916 267.076202 0.801 268.099182 1.268 269.108917 0.887 281.10553 1.024 282.115417 0.961 283.123596 1.508 289.097656 3.713 295.122284 1.212 297.102692 0.838 307.123047 2.083 308.130371 0.878 309.138947 1.587 313.133881 1.151 337.093506 0.712 338.09317 1.246 382.116058 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010146911 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146911 SCANS=17187 58.065018 31.346001 84.080605 4.149 173.520096 4.434 424.167725 4.227 469.223145 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146912 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146912 SCANS=17188 42.033756 1.824 44.049374 0.749 56.049416 0.742 58.064896 100.0 58.068249 2.149 58.070057 2.01 82.064819 5.245 83.072563 0.804 84.080482 29.282 98.096161 13.212 116.106598 0.869 118.064819 2.923 130.065277 0.71 144.080444 0.839 194.059708 0.907 207.091873 0.798 263.081512 1.746 267.076019 0.761 281.093323 0.694 289.09787 6.424 307.123016 1.251 309.13916 1.161 335.156097 0.925 341.12973 0.789 353.164825 1.598 378.123901 0.91 379.135254 1.072 380.140015 0.92 384.133209 1.094 398.148285 0.98 424.165497 1.44 469.224091 7.112 END IONS BEGIN IONS TITLE=CCMSLIB00010146913 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medrysone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146913 SCANS=17189 43.017776 64.018997 85.064575 33.768002 93.069641 29.306 97.06459 100.0 105.069611 30.209999 135.080399 54.206001 137.095917 44.054001 173.53157 28.552 327.231598 27.51 345.243164 66.297997 END IONS BEGIN IONS TITLE=CCMSLIB00010146914 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medrysone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146914 SCANS=17190 43.017776 64.018997 93.069641 29.306 97.064507 100.0 105.069611 30.209999 135.079971 26.888 173.53157 28.552 END IONS BEGIN IONS TITLE=CCMSLIB00010146915 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medrysone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146915 SCANS=17191 85.064514 50.571999 97.064606 100.0 135.080582 95.831001 137.095917 77.884003 END IONS BEGIN IONS TITLE=CCMSLIB00010146916 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medrysone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146916 SCANS=17192 85.064629 50.932999 97.064888 41.778 135.080444 55.682999 327.231598 41.493999 345.243164 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146917 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146917 SCANS=17193 42.033764 4.314 44.049393 1.67 51.02293 0.274 52.137039 0.792 55.054062 1.255 56.049278 0.962 58.064884 100.0 58.067921 1.44 58.07011 2.199 63.022797 0.402 65.03846 2.15 68.04924 3.892 70.064865 0.583 71.072838 0.359 72.080475 1.426 82.064827 6.31 83.072678 1.987 84.08046 28.757 89.038422 0.534 91.054031 5.08 95.048988 0.456 98.096169 24.781 116.106499 1.089 117.057083 0.938 118.064926 5.906 130.06488 1.828 144.080261 1.323 149.705429 0.47 149.70784 0.472 149.711258 0.796 149.714737 1.948 149.718079 1.935 149.721085 0.611 149.725418 0.337 149.729294 0.263 166.064621 0.733 168.080704 0.991 173.521515 0.539 173.523865 1.168 173.526505 0.607 189.069641 0.512 192.07988 0.767 194.059891 1.868 199.085587 0.566 203.072708 0.786 207.091385 1.318 214.064972 0.373 215.072601 0.32 216.080643 1.866 217.088486 6.216 218.096252 2.935 223.050293 0.934 229.075592 0.423 236.106613 0.375 237.066086 0.575 240.080597 0.284 242.083527 0.597 243.091583 0.767 246.09108 1.934 249.065567 1.148 263.08136 1.632 264.080261 0.621 265.088318 0.422 266.083374 0.487 267.075531 0.84 267.091431 0.298 268.09964 1.369 269.10791 1.124 271.085907 0.354 273.06543 0.358 277.075653 0.327 277.088318 0.535 278.08374 0.347 278.096161 0.507 279.091431 0.711 280.099396 0.273 281.092316 0.818 281.10675 1.053 282.115814 1.216 283.086792 0.679 283.122772 2.041 287.081207 0.569 288.080688 0.584 289.075806 0.872 289.097076 11.167 290.083527 1.025 290.095978 0.679 291.09137 1.691 291.104156 0.42 292.086548 0.28 292.099152 2.314 293.106842 2.592 294.102203 0.281 294.115021 0.64 295.086639 0.558 295.12265 0.992 297.101685 0.947 305.092407 1.167 306.113037 0.672 307.122864 2.717 308.129761 1.284 309.100403 0.652 309.138641 1.31 311.117676 0.664 313.133759 1.231 323.118561 0.858 335.154388 1.721 337.134491 1.012 338.091919 1.893 339.100769 0.709 341.127716 1.469 351.100311 0.604 352.108643 0.668 353.165192 1.836 378.122192 0.786 379.133575 0.809 380.138153 1.007 382.11792 0.835 383.125 0.623 384.134796 1.657 398.150055 1.409 406.156433 0.832 424.1651 2.047 469.222931 30.66 END IONS BEGIN IONS TITLE=CCMSLIB00010146918 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146918 SCANS=17194 42.033737 4.314 44.049328 1.67 52.137039 0.792 55.053982 1.131 56.049171 0.962 58.064884 100.0 58.067921 1.44 58.07011 2.199 68.049072 1.806 70.064865 0.583 72.080475 1.426 82.064789 6.31 83.072617 1.987 84.08046 28.757 91.05365 0.699 98.0961 18.865 116.106499 1.089 118.064919 3.612 130.06488 1.828 144.080261 1.323 149.719574 1.119 166.064621 0.733 168.080704 0.991 173.524185 1.168 192.07988 0.767 194.059891 1.868 199.085587 0.566 207.091385 1.318 223.050293 0.934 237.066086 0.575 246.091125 0.616 249.065567 1.148 263.08136 1.632 267.075531 0.84 268.09964 1.369 269.10791 1.124 281.092316 0.818 281.106567 1.053 282.115814 1.216 283.086792 0.679 283.122772 2.041 287.081177 0.569 289.097382 8.262 293.106323 0.978 294.115204 0.64 295.087006 0.558 295.122711 0.992 297.101685 0.947 305.092407 1.167 306.113037 0.672 307.122864 2.717 308.129761 1.284 309.100403 0.652 309.138641 1.31 311.117676 0.664 313.133759 1.231 323.118561 0.858 335.154388 1.721 337.134491 1.012 338.091919 1.893 339.100769 0.709 341.127716 1.469 351.100311 0.604 352.108643 0.668 353.165192 1.836 378.122192 0.786 379.133575 0.809 380.138153 1.007 382.11792 0.835 383.125 0.623 384.134796 1.657 398.150055 1.409 406.156433 0.832 424.16507 2.047 469.222931 30.66 END IONS BEGIN IONS TITLE=CCMSLIB00010146919 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146919 SCANS=17195 42.033676 4.446 44.049286 1.721 55.053982 1.165 56.049171 0.992 58.0648 100.0 58.070045 2.267 68.049072 1.861 70.064865 0.6 72.080406 1.47 82.06469 6.503 83.072617 2.047 84.080338 23.745001 91.05365 0.721 98.096008 19.443001 116.106377 1.122 118.064766 3.723 130.064804 1.884 144.080078 1.363 166.064621 0.756 168.080704 1.021 173.523865 1.083 192.07988 0.79 194.059891 1.926 199.085587 0.584 207.091385 1.359 223.050293 0.963 237.066086 0.592 246.091125 0.635 249.065567 1.184 263.081635 1.193 267.074585 0.622 268.09964 1.411 269.10791 1.158 281.106567 1.085 282.115814 1.253 283.086792 0.7 283.122772 2.104 287.081177 0.586 289.097351 4.083 293.106323 1.008 294.115204 0.659 295.087006 0.575 295.122711 1.022 297.10202 0.976 305.092499 0.717 306.113037 0.692 307.122864 2.8 308.129761 1.324 309.100403 0.672 309.138092 1.207 311.117676 0.684 313.133545 1.269 335.154938 0.648 338.091797 1.951 339.100769 0.73 341.127991 0.915 352.107635 0.649 353.165863 0.679 378.123566 0.747 382.117859 0.861 END IONS BEGIN IONS TITLE=CCMSLIB00010146920 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146920 SCANS=17196 52.137039 2.584 58.064728 23.535999 84.080254 4.549 149.719574 3.649 173.524841 3.811 424.165161 6.03 469.222992 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146921 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146921 SCANS=17197 42.033871 2.038 44.049423 0.73 58.06498 100.0 58.067921 1.44 58.070229 1.167 72.080612 0.663 82.064903 5.297 84.080574 28.757 98.096222 13.789 116.106644 0.896 118.065079 3.43 130.065002 1.149 144.080566 0.84 173.523773 1.064 194.059875 0.867 263.081177 1.632 267.076233 0.84 281.092316 0.818 289.097412 8.262 297.101227 0.694 305.092346 1.167 307.122864 1.75 309.13913 1.31 313.134155 0.613 323.118561 0.858 335.154175 1.721 337.134491 1.012 338.092163 0.88 341.127563 1.469 351.100311 0.604 352.109619 0.668 353.164948 1.836 378.120911 0.786 379.133575 0.809 380.138153 1.007 382.117981 0.716 383.125 0.623 384.134796 1.657 398.150055 1.409 406.156433 0.832 424.164978 2.047 469.222809 10.731 END IONS BEGIN IONS TITLE=CCMSLIB00010146922 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146922 SCANS=17198 42.033676 4.446 44.049286 1.721 55.053982 1.165 56.049171 0.992 58.0648 100.0 58.068378 2.17 58.070045 2.267 58.071651 1.081 68.049072 1.861 70.064865 0.6 72.080406 1.47 82.06469 6.503 83.072617 2.047 84.080338 23.745001 91.05365 0.721 98.096008 19.443001 116.106377 1.122 118.064766 3.723 130.064804 1.884 144.080078 1.363 166.064621 0.756 168.080704 1.021 173.523865 1.083 192.07988 0.79 194.059891 1.926 199.085587 0.584 207.091385 1.359 223.050293 0.963 237.066086 0.592 246.091125 0.635 249.065567 1.184 263.081635 1.193 267.074585 0.622 268.09964 1.411 269.10791 1.158 281.106567 1.085 282.115814 1.253 283.086792 0.7 283.122772 2.104 287.081177 0.586 289.097351 4.083 293.106323 1.008 294.115204 0.659 295.087006 0.575 295.122711 1.022 297.10202 0.976 305.092499 0.717 306.113037 0.692 307.122864 2.8 308.129761 1.324 309.100403 0.672 309.138092 1.207 311.117676 0.684 313.133545 1.269 335.154938 0.648 338.091797 1.951 339.100769 0.73 341.127991 0.915 352.107635 0.649 353.165863 0.679 378.123566 0.747 382.117859 0.861 END IONS BEGIN IONS TITLE=CCMSLIB00010146923 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146923 SCANS=17199 52.137039 2.584 58.064728 23.535999 84.080254 4.549 424.165161 6.03 469.222931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146924 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146924 SCANS=17200 42.033871 2.038 44.049423 0.73 58.064983 100.0 58.067921 1.44 58.070229 1.167 58.071678 0.875 72.080612 0.663 82.064903 5.297 84.080574 28.757 98.096222 13.789 116.106644 0.896 118.065079 3.43 130.065002 1.149 144.080566 0.84 194.059875 0.867 263.081177 1.632 267.076233 0.84 281.092316 0.818 289.097412 8.262 297.101227 0.694 305.092346 1.167 307.122864 1.75 309.13913 1.31 313.134155 0.613 323.118561 0.858 335.154175 1.721 337.134491 1.012 338.092163 0.88 341.127563 1.469 351.100311 0.604 352.109619 0.668 353.164948 1.836 378.120911 0.786 379.133575 0.809 380.138153 1.007 382.117981 0.716 383.125 0.623 384.134796 1.657 398.150055 1.409 406.156433 0.832 424.164978 2.047 469.222809 10.731 END IONS BEGIN IONS TITLE=CCMSLIB00010146925 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146925 SCANS=17201 51.023014 0.743 66.264359 0.231 75.022911 0.414 77.038559 0.225 78.033844 2.082 79.041695 0.666 94.02877 0.214 95.049118 0.212 96.044403 8.456 99.022888 0.187 100.018135 0.291 113.039513 0.549 114.046379 0.636 115.054199 0.197 117.057312 0.495 121.039742 1.522 123.022911 0.893 123.035385 0.323 124.018196 0.903 125.019814 0.463 125.038696 0.168 126.03389 0.263 132.056976 0.358 133.044815 0.238 140.049515 2.498 141.057358 1.126 142.052643 0.452 143.029236 1.058 144.044403 0.232 145.023499 0.37 145.026047 27.148001 149.69873 0.146 149.706619 0.22 149.71376 0.414 149.715897 0.74 149.718079 0.205 149.722824 0.269 149.728821 0.185 150.033905 1.365 151.029053 0.272 152.049515 0.219 161.039948 0.25 163.035553 1.053 164.030762 0.45 166.052689 0.326 167.060547 1.639 168.044556 1.567 168.06839 16.877001 168.084885 0.313 169.032425 0.381 169.052094 0.142 170.040237 3.293 170.060287 0.345 171.035431 0.298 171.048004 0.179 172.030807 0.144 172.03714 0.19 173.032181 0.361 173.523117 0.639 173.525528 0.338 177.044815 0.311 178.040161 0.329 179.060532 0.446 181.046158 0.86 182.041321 1.024 183.041748 0.877 185.071167 0.282 188.050797 2.121 189.038651 0.81 189.045731 0.175 190.046448 6.178 191.041687 0.943 195.055542 0.773 196.043274 0.581 196.063278 11.701 197.051117 11.783 198.016266 0.348 198.035233 0.182 198.046371 0.348 198.058945 1.224 202.046799 0.159 210.05304 0.361 213.066299 0.39 215.041809 0.286 215.061996 0.8 216.049652 1.327 217.051025 0.153 217.057495 27.288 218.041534 3.562 225.046265 0.747 235.068253 0.191 236.055923 0.885 237.063705 2.459 238.04776 1.559 244.04454 0.179 245.037415 0.347 245.04039 0.276 245.046631 0.35 245.052353 54.467999 245.064133 0.261 245.066956 0.349 263.063141 0.861 264.050751 0.893 265.036987 0.224 265.041718 0.767 265.045288 0.481 265.052246 1.414 265.058594 100.0 265.071716 0.445 265.075256 0.621 265.080139 0.29 265.084381 0.137 283.040802 0.484 283.069946 46.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010146926 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146926 SCANS=17202 51.023022 0.499 78.033768 2.139 96.044327 8.366 121.039742 1.425 145.026031 21.195999 167.060471 0.569 168.068466 14.368 168.084885 0.532 173.032028 0.539 173.525589 0.542 183.041672 0.736 188.050613 0.539 190.046539 2.091 195.05629 0.776 196.06337 14.545 197.051193 4.865 210.053329 0.532 213.066391 0.662 215.062103 0.946 217.057632 17.212999 218.041748 2.529 225.04715 0.606 236.05574 0.778 237.06369 3.022 238.047836 2.13 245.052567 27.252001 263.063232 1.463 264.05072 1.372 265.058746 100.0 283.040802 0.822 283.069946 78.476997 END IONS BEGIN IONS TITLE=CCMSLIB00010146927 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146927 SCANS=17203 51.023022 1.389 78.033768 5.951 96.044342 23.27 121.039742 3.965 145.026031 58.958 167.060471 1.582 168.068481 39.966999 168.084885 1.48 173.032028 1.5 183.041672 2.046 188.050613 1.499 190.046539 5.817 195.05629 2.157 196.063431 40.458 197.051193 13.532 210.053329 1.481 213.066391 1.843 215.062103 2.632 217.057678 47.880001 218.041748 7.034 225.04715 1.686 236.05574 2.163 237.063766 8.406 238.047852 5.925 245.052704 75.804001 263.063293 3.325 264.05072 3.815 265.05899 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146928 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146928 SCANS=17204 173.525589 0.69 245.052856 0.789 263.063446 1.63 265.059113 50.928001 283.040802 1.047 283.069977 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146929 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146929 SCANS=17205 96.044266 1.59 145.025986 1.551 168.068298 1.571 196.063187 4.93 197.051208 0.908 217.057388 3.146 237.063507 1.191 238.047806 0.607 245.052368 20.809 263.063019 1.463 265.058502 100.0 283.069519 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010146930 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146930 SCANS=17206 51.023022 1.389 78.033813 5.951 96.044388 23.27 121.039803 3.965 145.026093 58.958 167.060471 1.582 168.068542 39.966999 168.084885 1.48 173.032028 1.5 183.041672 2.046 188.050613 1.499 190.046585 5.817 195.05629 2.157 196.063446 40.458 197.051193 13.532 210.053329 1.481 213.066391 1.843 215.062286 2.632 217.057693 47.880001 218.041672 7.034 225.04715 1.686 236.05574 2.163 237.063828 8.406 238.047714 5.925 245.052658 75.804001 263.063049 3.325 264.05072 3.815 265.058929 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146931 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146931 SCANS=17207 245.052856 0.789 263.063263 1.63 265.059204 50.928001 283.040802 1.047 283.070038 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146932 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=MCE-DRUG NAME=niflumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 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=3 SPECTRUMID=CCMSLIB00010146932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146932 SCANS=17208 96.044296 1.59 145.026016 1.551 168.06839 1.571 196.063171 4.93 197.050858 0.908 217.057327 3.146 237.063507 1.191 238.047806 0.607 245.052231 20.809 263.062805 1.463 265.058289 100.0 283.069519 1.346 END IONS BEGIN IONS TITLE=CCMSLIB00010146933 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146933 SCANS=17209 41.038624 4.847 42.033875 1.111 43.054256 5.335 44.049519 0.709 50.015175 0.128 51.022976 4.083 53.002041 0.357 53.038624 1.017 54.033859 1.205 55.017891 0.201 55.054203 1.507 56.049458 2.418 57.069748 0.305 58.065098 1.475 59.049129 4.743 63.022938 1.538 65.038589 3.153 66.046371 0.174 67.054207 0.08 68.049469 0.738 69.069778 1.051 70.065056 3.817 71.072998 0.214 71.085503 21.315001 71.089912 0.236 72.080719 2.896 74.060204 0.181 75.022911 0.188 76.030716 0.107 77.038567 1.648 78.046394 0.662 79.054214 4.674 79.57222 0.194 81.069801 1.428 82.065102 0.254 84.080803 0.225 84.959587 0.37 86.096382 0.855 87.022873 0.134 88.075668 1.587 89.038574 1.867 91.054207 10.006 92.062035 0.112 93.069832 0.385 95.049141 6.399 96.080612 0.275 98.09642 24.832001 98.102959 0.324 100.11203 0.727 102.04641 0.309 102.091331 2.044 103.054222 2.563 104.062057 1.737 105.044708 0.762 105.06987 46.154999 105.073273 0.16 105.077156 0.802 105.08268 0.6 105.08606 0.399 107.085449 0.382 112.112183 1.328 114.091591 0.494 115.051903 0.099 115.054253 8.493 115.056496 0.179 115.099258 0.228 116.06208 0.819 116.107071 21.427 117.060417 0.182 117.064293 0.102 117.069901 23.055 117.071945 0.379 117.074554 0.216 118.077759 0.129 119.085571 12.189 121.100945 0.248 128.062088 0.14 128.107269 0.315 129.069839 0.252 130.122711 30.653 130.124954 0.139 130.128387 0.123 131.082687 0.099 131.085556 2.9 132.093414 24.419001 132.095978 0.121 132.102722 0.406 133.101273 5.212 145.101242 0.31 146.109177 2.521 149.715378 0.311 149.718262 0.134 159.11702 1.917 161.101486 0.46 161.13266 59.355 161.164551 0.395 173.133301 0.193 173.521088 0.247 173.525879 0.252 174.1409 0.749 175.148636 1.637 180.983673 0.234 203.17984 2.203 248.201599 0.589 318.191284 0.715 318.210846 0.338 318.27948 100.0 318.349335 0.626 318.366302 0.689 318.393646 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010146934 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146934 SCANS=17210 41.038593 4.847 42.033817 1.092 43.054249 5.335 44.049496 0.709 53.002041 0.357 55.017891 0.201 55.054173 1.507 56.049404 2.418 57.069748 0.305 58.065052 1.475 59.049061 2.172 69.069756 1.051 70.065002 3.817 71.072998 0.214 71.085503 21.315001 71.089912 0.236 72.080704 2.896 74.060204 0.181 79.054115 0.868 79.57222 0.194 81.069771 1.428 84.080803 0.225 84.959587 0.37 86.096375 0.855 88.075653 1.331 91.054146 10.006 93.069801 0.385 95.049103 0.184 96.080612 0.275 98.096413 24.832001 98.102959 0.324 100.112015 0.714 102.091339 2.044 103.054237 0.292 104.062019 0.5 105.069839 46.154999 105.077156 0.802 105.08268 0.6 105.08606 0.399 107.085426 0.382 112.112183 1.328 114.091591 0.494 115.099258 0.228 116.107094 21.427 117.060417 0.182 117.069893 4.266 119.085571 12.189 121.10083 0.248 128.107269 0.315 130.122772 30.653 131.085587 2.021 132.093414 24.419001 132.102722 0.406 133.101288 5.212 145.101242 0.31 146.109207 2.521 159.11702 1.917 161.101486 0.46 161.13269 59.355 161.164551 0.395 173.133301 0.193 173.51944 0.208 173.521088 0.247 173.525879 0.252 174.1409 0.749 175.148636 1.637 180.983673 0.234 203.17984 2.203 248.201599 0.589 318.191284 0.715 318.210846 0.338 318.27948 100.0 318.349335 0.626 318.366302 0.689 318.393646 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010146935 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146935 SCANS=17211 41.038513 10.501 42.033752 2.366 43.05415 11.559 44.049408 1.537 53.002041 0.773 55.017891 0.436 55.054104 3.266 56.049339 5.239 57.069748 0.66 58.064968 3.196 59.048977 4.706 69.069679 2.277 70.064934 8.269 71.072998 0.463 71.085327 24.499001 71.089912 0.512 72.080582 6.274 74.060204 0.391 79.054047 1.881 81.069672 3.094 84.080803 0.487 84.959572 0.802 86.096252 1.853 88.075523 2.883 91.054062 21.679001 93.069801 0.835 95.049103 0.398 96.080612 0.595 98.096291 53.799999 98.102959 0.701 100.111862 1.546 102.091217 4.428 103.054237 0.633 104.062019 1.083 105.069778 100.0 105.077156 1.737 105.08268 1.3 105.08606 0.864 107.085426 0.828 112.112061 1.298 115.099236 0.395 116.106956 16.228001 117.060417 0.394 117.069839 9.244 119.085518 26.409 121.10083 0.538 128.107254 0.509 130.122665 22.040001 131.085587 4.378 132.093384 52.905998 132.102722 0.879 133.101257 11.293 145.101242 0.672 146.109161 5.461 159.117065 4.154 161.101395 0.407 161.13266 67.453003 173.133301 0.419 173.520386 0.517 173.525085 0.546 174.141006 1.624 175.148758 2.322 318.281982 0.728 END IONS BEGIN IONS TITLE=CCMSLIB00010146936 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146936 SCANS=17212 71.085159 0.592 79.57222 0.194 98.096176 0.356 116.106544 1.236 130.122223 1.277 161.132141 1.276 173.526703 0.242 180.983673 0.234 203.179474 0.337 318.191284 0.715 318.210846 0.338 318.279419 100.0 318.349335 0.626 318.366302 0.689 318.393646 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010146937 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146937 SCANS=17213 41.038738 4.612 42.034016 0.617 43.054375 6.99 44.049641 0.728 55.054359 0.938 56.049595 1.402 58.065243 1.056 59.049248 1.653 69.070015 0.516 70.06517 2.787 71.085609 35.911999 72.080856 3.933 79.054382 0.427 81.069977 1.231 84.959618 0.398 86.096519 1.251 88.075813 1.808 91.054337 7.813 98.096535 41.085999 100.112267 0.77 102.091469 2.971 105.07 30.410999 112.112244 2.238 114.091591 0.832 115.099274 0.384 116.107178 36.098999 117.070686 0.481 119.085732 8.134 128.107285 0.531 130.122818 51.643002 131.085571 0.827 132.093567 9.132 133.101379 3.505 146.109406 1.031 159.116791 0.708 161.101532 0.775 161.132721 100.0 161.164551 0.666 173.51944 0.35 173.521774 0.416 174.140778 1.221 175.14856 2.758 203.179886 3.712 248.201599 0.992 318.279816 24.368999 END IONS BEGIN IONS TITLE=CCMSLIB00010146938 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146938 SCANS=17214 41.038479 15.627 42.033718 2.659 43.054127 18.589001 44.049526 1.371 55.054035 3.136 56.049328 5.463 58.064949 3.629 59.048931 4.333 69.069717 2.087 70.064919 9.41 71.085297 24.735001 72.080521 5.129 79.054054 1.796 81.069641 3.033 86.096153 1.835 88.075531 2.852 91.054016 21.094999 98.09623 51.099998 100.111702 1.259 102.091202 4.182 105.069733 100.0 105.077171 1.942 116.106873 15.429 117.069817 9.002 119.085457 25.469 130.122635 22.957001 131.085632 4.933 132.093338 52.07 133.101166 11.682 146.109039 5.551 159.116745 4.478 161.132614 67.206001 173.520386 1.582 174.1409 1.669 175.149277 1.946 END IONS BEGIN IONS TITLE=CCMSLIB00010146939 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146939 SCANS=17215 71.085411 0.416 116.106461 0.649 130.122131 1.005 161.132202 0.89 318.191772 0.601 318.211731 0.425 318.279358 100.0 318.365997 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010146940 PEPMASS=318.279 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=MCE-DRUG NAME=Amorolfine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ INCHIAUX=MQHLMHIZUIDKOO-AYHJJNSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146940 SCANS=17216 41.038704 5.766 43.054344 10.034 56.04953 1.241 58.065193 1.543 59.04924 1.555 70.065071 3.104 71.085556 34.374001 72.080757 4.493 81.070061 1.259 86.096466 1.513 88.075745 1.632 91.054253 8.249 98.096451 43.176998 102.091362 3.944 105.069923 34.985001 112.112305 1.682 116.107094 38.164001 119.085648 8.644 130.122726 55.696999 132.093491 9.442 133.101273 3.233 161.132599 100.0 173.51944 1.156 174.140671 1.572 175.148239 3.189 203.179871 4.824 248.201355 1.245 318.279572 35.096001 END IONS BEGIN IONS TITLE=CCMSLIB00010146941 PEPMASS=412.192 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=MCE-DRUG NAME=fluvastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 INCHIAUX=FJLGEFLZQAZZCD-MCBHFWOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146941 SCANS=17217 41.038651 0.621 43.054276 0.793 55.01783 3.597 67.054207 0.363 74.015068 0.483 77.038536 0.451 91.05397 1.417 95.049049 1.388 98.01516 0.46 103.054169 0.4 122.01506 0.693 123.022781 0.472 123.043915 2.063 126.033722 0.396 128.049423 1.76 129.044571 0.387 141.054428 1.649 144.044327 0.498 146.040085 1.229 146.059982 0.895 149.705078 0.583 149.712143 0.76 149.713654 0.669 149.715317 1.907 149.718018 0.507 149.721298 0.861 149.728149 0.483 151.05426 0.561 154.040009 0.67 155.117996 1.108 164.05069 2.08 168.037003 0.389 169.064941 1.308 170.052795 2.929 173.5186 1.024 173.523102 1.204 173.525833 1.094 174.046631 2.317 175.054474 0.732 176.062256 10.518 177.070053 17.113001 193.065002 0.851 194.052826 1.581 195.060638 2.626 195.080658 0.442 196.06282 0.466 196.068405 37.277 197.055588 0.758 197.076233 30.382999 201.057556 0.765 202.065384 0.43 203.073074 0.877 204.080963 7.53 209.063644 0.765 211.077835 1.121 222.071594 17.228001 223.079437 8.486 224.074371 0.644 224.08725 100.0 224.100204 0.722 224.113037 0.719 225.09108 0.779 234.071655 0.764 238.103165 1.945 244.122147 1.03 250.103088 0.372 253.126114 0.785 264.118652 0.731 266.134125 46.563999 267.137451 0.722 280.149994 1.498 281.153473 1.053 334.161865 1.147 394.18277 0.9 412.192169 1.021 END IONS BEGIN IONS TITLE=CCMSLIB00010146942 PEPMASS=412.192 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=MCE-DRUG NAME=fluvastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 INCHIAUX=FJLGEFLZQAZZCD-MCBHFWOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146942 SCANS=17218 55.017719 5.4 91.05397 4.273 95.048988 4.186 123.043915 6.222 141.054428 4.974 155.117996 3.341 173.5186 3.089 173.527313 3.068 177.070221 4.405 196.06839 9.641 197.055588 2.285 197.076263 40.561001 204.080872 8.625 211.077835 3.382 222.071899 5.656 223.079437 14.646 224.087387 100.0 224.113037 2.17 225.091675 2.349 238.103165 5.868 244.122147 3.105 253.126114 2.367 264.118652 2.205 266.134216 78.841003 280.149994 4.519 281.153473 3.175 334.161865 3.459 394.18277 2.715 412.192169 3.078 END IONS BEGIN IONS TITLE=CCMSLIB00010146943 PEPMASS=412.192 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=MCE-DRUG NAME=fluvastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 INCHIAUX=FJLGEFLZQAZZCD-MCBHFWOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146943 SCANS=17219 55.017719 5.4 91.05397 4.273 95.048988 4.186 155.117996 3.341 177.070221 4.405 196.06839 9.641 197.055588 2.285 197.076263 40.561001 204.080872 8.625 211.077835 3.382 222.071899 5.656 223.079437 14.646 224.087402 100.0 225.091675 2.349 238.103073 5.868 END IONS BEGIN IONS TITLE=CCMSLIB00010146944 PEPMASS=412.192 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=MCE-DRUG NAME=fluvastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 INCHIAUX=FJLGEFLZQAZZCD-MCBHFWOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146944 SCANS=17220 123.043976 7.929 141.054642 6.339 173.527313 3.91 224.087555 100.0 224.113037 2.765 238.103424 2.916 244.122147 3.957 253.126114 3.017 264.118652 2.81 266.134766 81.252998 280.150391 3.773 END IONS BEGIN IONS TITLE=CCMSLIB00010146945 PEPMASS=412.192 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=MCE-DRUG NAME=fluvastatin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 INCHIAUX=FJLGEFLZQAZZCD-MCBHFWOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146945 SCANS=17221 123.043793 4.108 141.054214 6.227 173.5186 3.918 224.086929 45.112 266.133759 100.0 280.14975 5.731 281.153473 4.027 334.161865 4.387 394.18277 3.444 412.192169 3.905 END IONS BEGIN IONS TITLE=CCMSLIB00010146946 PEPMASS=421.085 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=MCE-DRUG NAME=COH29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146946 SCANS=17222 42.033859 0.112 43.029106 1.485 44.979385 1.122 46.785805 0.368 46.788441 0.333 50.015079 0.25 51.022911 0.795 53.002209 0.109 53.038532 8.854 55.017792 8.305 59.9902 0.939 63.022808 0.76 65.038498 0.274 68.979256 1.504 70.994904 0.169 71.267601 0.234 76.030685 0.116 77.016693 0.271 77.038406 0.15 79.017738 0.228 81.033356 16.306 81.0355 0.233 89.038483 0.207 91.017723 0.297 91.054085 0.261 94.994904 0.606 95.049011 0.582 98.014824 0.167 102.046196 0.168 104.049416 2.085 105.033333 0.141 107.012642 2.025 107.060257 0.105 109.010551 0.197 109.028313 3.052 111.043983 0.338 115.054138 0.777 116.049385 0.591 117.057266 2.327 118.065041 1.312 120.044312 1.65 121.01059 0.893 121.039574 0.144 126.046272 0.284 127.038818 3.652 128.061874 0.238 129.069763 0.36 130.064896 0.156 132.044327 0.438 133.010468 0.13 134.018372 0.453 135.026367 0.375 135.055405 0.102 136.021545 0.209 136.039139 0.498 136.99852 0.366 137.00563 0.147 137.023254 57.048 137.025818 0.501 137.027954 0.329 137.03447 7.56 137.048401 0.453 139.054153 0.523 143.085449 0.202 145.064804 0.157 147.026306 0.317 148.021576 0.378 148.03923 0.277 149.005539 0.243 149.02951 0.144 149.708649 0.148 149.712128 0.253 149.714539 0.58 149.717316 0.407 149.719147 0.493 149.721649 0.157 149.724045 0.129 149.727325 0.159 150.037247 0.15 150.046509 0.114 151.054291 0.219 152.061966 6.697 153.000458 0.215 153.069778 10.612 154.064941 0.294 154.077576 0.432 155.072723 0.163 156.080856 0.332 163.054153 1.034 164.061966 1.467 165.000473 0.376 165.069855 10.02 167.073044 0.169 168.080765 0.377 169.064819 0.637 169.088837 0.111 170.096573 0.581 171.02626 0.651 172.034317 0.109 173.042053 0.2 173.519089 0.296 173.523819 0.38 173.526077 0.322 176.040359 1.436 177.04805 0.5 178.065109 0.378 179.07312 0.413 180.011353 0.179 180.08078 9.622 181.064789 6.216 181.08815 0.11 182.072708 0.19 184.034149 0.153 185.041916 0.413 187.057434 0.179 189.048004 0.105 190.065048 0.18 191.073059 0.135 192.056961 0.236 195.026352 0.701 195.091843 0.116 196.034088 0.578 196.075745 0.347 197.041885 42.570999 197.050339 0.186 197.052567 0.241 198.091232 5.949 199.075272 2.489 200.040329 0.228 201.048035 0.142 205.076004 0.547 206.060089 0.236 206.083862 0.279 207.026321 0.567 207.068024 0.207 208.034058 0.141 208.075745 6.313 209.059738 0.162 209.083557 0.575 210.05574 0.134 210.067581 19.391001 212.052979 1.238 213.03685 0.298 213.048386 0.178 214.055939 0.453 215.052551 0.175 215.06395 0.143 220.113831 0.256 221.037933 0.109 222.037262 1.526 223.045181 0.141 223.086731 0.205 224.029205 0.431 225.036911 20.625999 225.049774 0.127 225.078537 0.942 226.04483 0.374 226.086319 5.217 227.063614 0.116 227.093552 0.335 229.079193 0.846 234.078888 0.287 235.062759 0.201 237.048309 0.179 238.055984 0.355 239.063751 1.65 240.047791 0.715 241.031769 0.27 242.039642 0.248 243.047623 0.946 248.040176 0.116 249.048126 0.597 250.031738 0.169 251.081192 0.129 252.065445 0.254 252.08905 0.239 257.073975 0.624 258.058197 0.397 267.058777 0.428 268.042023 0.414 284.061584 0.122 284.994781 0.484 285.050415 0.572 285.069366 100.0 285.083832 0.454 285.087921 0.627 285.093292 0.282 285.144928 0.61 286.053497 0.12 286.072113 0.143 403.074432 0.436 421.085388 18.906 END IONS BEGIN IONS TITLE=CCMSLIB00010146947 PEPMASS=421.085 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=MCE-DRUG NAME=COH29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146947 SCANS=17223 46.785805 0.419 46.788441 0.379 53.038517 0.735 55.017841 0.949 59.990192 0.227 81.033356 4.365 104.049706 0.275 107.012665 0.588 109.028313 3.468 117.057289 1.518 118.065025 1.013 120.044189 0.264 127.038811 4.149 132.044357 0.314 135.026489 0.267 136.99852 0.416 137.023254 64.820999 137.034515 8.59 137.048401 0.515 148.021729 0.267 149.005493 0.235 153.069717 0.769 156.08107 0.273 170.096802 0.459 173.519089 0.337 176.040405 1.013 177.047943 0.535 180.080765 3.603 181.064804 2.841 197.041855 12.439 198.091125 3.771 199.075256 1.57 208.075806 4.246 210.067566 4.036 212.053192 0.584 220.113831 0.291 222.037216 0.976 225.03688 12.422 226.086349 3.88 227.093063 0.376 229.07869 0.409 239.063843 1.178 240.047729 0.559 243.047852 0.738 249.048447 0.276 257.073608 0.399 267.059235 0.371 268.041168 0.323 284.994781 0.55 285.069458 100.0 285.144928 0.693 403.074432 0.496 421.085388 21.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010146948 PEPMASS=421.085 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=MCE-DRUG NAME=COH29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146948 SCANS=17224 53.038517 1.134 55.017841 1.465 59.990192 0.349 81.033356 6.734 104.049706 0.425 107.012665 0.907 109.028313 5.349 117.057289 2.341 118.065025 1.563 120.044189 0.407 127.038811 6.401 132.044357 0.485 135.026489 0.411 136.99852 0.641 137.023224 100.0 137.034485 13.252 137.048401 0.794 148.021729 0.411 149.005493 0.363 153.069717 1.187 156.08107 0.422 170.096802 0.708 173.519012 0.364 176.040405 1.563 177.047943 0.825 180.080765 5.559 181.064804 4.383 197.041855 19.191 198.091125 5.817 199.075256 2.423 208.075806 6.55 210.067566 6.226 212.053192 0.9 220.113831 0.449 222.037216 1.505 225.03688 19.163 226.086349 5.986 227.093063 0.58 229.07869 0.632 239.063843 1.817 240.047729 0.862 243.047852 1.139 249.048447 0.425 257.073608 0.616 267.059235 0.573 268.041168 0.498 285.069244 42.798 END IONS BEGIN IONS TITLE=CCMSLIB00010146949 PEPMASS=421.085 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=MCE-DRUG NAME=COH29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146949 SCANS=17225 137.023331 30.979 173.51915 0.337 284.994781 0.55 285.069519 100.0 285.144928 0.693 403.074432 0.496 421.085632 4.515 END IONS BEGIN IONS TITLE=CCMSLIB00010146950 PEPMASS=421.085 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=MCE-DRUG NAME=COH29 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146950 SCANS=17226 46.785805 1.009 46.788441 0.914 137.0233 16.621 137.035583 0.62 285.069489 100.0 421.085327 51.792 END IONS BEGIN IONS TITLE=CCMSLIB00010146951 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146951 SCANS=17227 41.461521 1.627 41.463505 2.067 43.017845 4.672 47.46661 0.549 47.468632 0.61 49.358166 1.546 49.361084 2.147 55.054173 5.805 57.069851 1.607 65.038483 0.555 67.054115 1.558 79.041595 0.32 85.064583 4.718 92.049324 0.564 94.064957 0.405 95.049072 0.653 104.049286 0.484 115.054184 0.292 116.049377 0.634 119.060349 0.363 128.049332 3.122 129.044617 0.397 129.057159 0.511 131.060257 0.945 132.044403 0.575 134.05986 0.292 135.055222 3.975 143.060349 0.956 144.068069 1.021 145.076004 0.83 146.059952 1.071 147.055176 0.562 148.062698 0.387 149.699692 0.348 149.703064 0.4 149.705139 0.413 149.710663 0.581 149.714233 1.893 149.716888 2.284 149.719131 0.547 149.724808 0.628 149.730194 0.322 153.044556 1.124 154.052383 0.435 155.060181 19.524 155.064041 0.321 156.055267 0.292 156.068161 1.338 157.075821 1.873 159.055237 0.364 161.07077 0.325 167.073212 0.652 168.068054 1.013 169.063278 1.779 169.076492 0.975 170.071136 2.194 171.055344 1.609 173.070938 0.916 173.514633 0.63 173.518707 0.833 173.521713 0.605 173.524292 1.151 173.52623 0.931 173.531906 0.59 180.055725 0.574 181.063431 0.768 181.07608 1.438 183.092773 0.569 185.070984 3.085 187.086578 0.802 192.068176 0.296 192.081284 0.796 193.075928 2.741 194.071228 0.402 194.083633 1.334 195.091843 0.69 199.086472 0.807 200.094299 0.862 207.09166 4.857 208.099487 2.232 209.107422 5.063 219.112823 0.632 220.086945 0.404 229.076111 0.329 230.071365 0.343 231.07901 0.699 232.086761 1.317 233.09462 0.964 243.078949 0.336 244.087128 2.48 245.094772 0.816 246.102295 0.967 254.071121 0.343 256.086914 0.442 257.081787 0.314 257.094879 0.332 258.089844 0.95 258.102478 0.808 259.097687 0.971 260.081696 2.722 260.105438 0.605 261.0896 10.736 267.078949 0.506 268.086914 0.687 270.089874 0.309 271.0979 3.787 272.10556 0.864 273.089386 0.349 273.113525 7.456 274.096985 1.032 275.102356 0.543 275.105286 0.32 276.075836 0.731 276.101166 2.246 280.086823 0.704 281.094635 0.384 282.090088 0.316 283.098083 0.715 285.113892 3.388 285.126312 0.303 286.084625 0.72 286.092865 1.027 286.0979 0.379 287.093109 4.449 288.100677 6.356 289.108551 16.805 289.146454 0.569 293.094635 0.4 294.102753 0.479 295.09787 1.01 297.113342 0.544 298.097198 0.48 299.097565 1.219 299.105103 0.377 299.129883 1.609 300.100586 0.461 300.104065 1.123 301.108337 41.792999 301.149353 0.577 302.116699 0.982 309.112823 0.726 310.096863 0.307 310.120758 0.306 311.092712 0.322 311.129395 0.785 312.136688 0.332 313.108582 6.911 313.144684 0.616 314.117371 2.033 315.124725 1.633 324.112366 0.632 325.10788 1.196 325.144806 0.789 326.116516 2.304 327.12381 8.064 327.161285 1.194 339.124237 1.499 340.131653 3.343 341.139465 3.038 342.147308 8.118 343.155121 5.155 353.139679 0.713 355.155029 20.636 355.204956 0.646 369.171722 0.552 371.149231 1.227 372.159821 0.545 373.056183 0.574 373.165771 100.0 373.193268 0.325 385.168579 0.595 386.17392 6.231 397.203278 1.96 399.182373 2.083 427.212738 23.313 444.239441 97.516998 444.383423 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010146952 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146952 SCANS=17228 41.461521 1.627 41.463787 2.067 43.017853 4.672 47.46661 0.549 47.469154 0.61 49.358166 1.546 49.361084 2.147 55.054173 5.805 57.06987 1.607 67.054115 1.558 85.064606 4.718 131.060318 0.91 132.044662 0.575 135.055222 3.975 144.068054 1.021 145.076141 0.83 147.055283 0.562 155.060257 8.944 156.068298 1.338 157.075867 1.873 167.073212 0.652 168.067947 1.013 169.063171 1.754 169.076767 0.975 170.071182 1.548 171.055557 1.475 173.071106 0.739 173.514633 0.63 173.518707 0.833 173.523941 1.151 173.531906 0.59 181.076096 1.438 183.092773 0.569 185.071091 3.085 187.086578 0.802 192.081284 0.796 193.075897 2.741 194.083664 1.334 195.091843 0.69 199.086472 0.807 200.094299 0.862 207.091629 4.857 208.099487 2.232 209.107437 5.063 219.112823 0.632 232.0867 0.574 244.088104 0.938 246.102081 0.881 258.102356 0.808 260.081635 0.874 261.08963 10.736 271.097961 3.787 273.1138 7.456 274.097107 1.032 275.102356 0.543 276.07486 0.731 276.101166 2.246 283.097931 0.715 285.114105 3.388 286.092865 1.027 287.093262 4.449 288.10083 6.356 289.108673 16.805 289.146454 0.569 299.097565 1.219 299.13028 1.609 300.104065 1.123 301.10849 41.792999 301.149353 0.577 302.116699 0.982 311.129944 0.785 313.108765 6.911 313.144684 0.616 314.117584 2.033 315.124878 1.633 324.112366 0.632 325.107849 1.196 325.144806 0.789 326.11673 2.304 327.12381 8.064 327.161926 1.194 339.12442 1.499 340.131775 3.343 341.139435 3.038 342.147308 8.118 343.155273 5.155 353.139679 0.713 355.155182 20.636 355.204956 0.646 369.171722 0.552 371.149231 1.227 372.159821 0.545 373.056183 0.574 373.165924 100.0 385.168579 0.595 386.17392 6.231 397.203857 1.96 399.182617 2.083 427.212891 23.313 444.239441 97.516998 444.383423 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010146953 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146953 SCANS=17229 43.017887 11.179 55.054195 13.889 57.06987 3.845 67.054184 3.727 85.06469 11.29 131.060318 2.178 132.044662 1.375 135.055237 9.51 144.068054 2.442 145.076141 1.987 147.055283 1.345 155.060272 21.4 156.068298 3.202 157.075897 4.481 167.073212 1.561 168.067947 2.424 169.063171 4.197 169.076767 2.333 170.071182 3.704 171.055557 3.529 173.071106 1.768 173.51445 1.368 173.524796 2.754 173.531769 1.412 181.076096 3.442 183.092773 1.363 185.071091 7.381 187.086578 1.918 192.081284 1.904 193.076004 6.558 194.083664 3.192 195.091843 1.651 199.086472 1.931 200.094254 2.063 207.091736 11.622 208.099426 5.34 209.107437 12.114 219.112823 1.512 232.0867 1.373 244.088104 2.245 246.102081 2.107 258.102356 1.934 260.081635 2.091 261.089661 25.688999 271.097839 9.06 273.113831 17.84 274.097107 2.468 275.102356 1.299 276.07486 1.749 276.101318 5.373 283.097931 1.712 285.11438 8.106 286.092865 2.458 287.093262 10.644 288.1008 15.209 289.108612 40.209 289.146454 1.362 299.097565 2.918 299.130035 3.851 300.104065 2.688 301.108368 100.0 301.149353 1.38 302.116699 2.35 311.129944 1.879 313.108856 16.535999 313.144684 1.473 314.117645 4.864 315.124573 3.907 324.112366 1.513 325.107849 2.861 325.145355 1.706 326.116852 5.512 327.12381 19.295 327.16156 2.522 339.12442 3.586 340.131592 8.0 341.139191 7.269 342.147095 19.424 343.15509 12.336 353.139679 1.705 355.154907 21.829 355.204956 1.546 371.149231 2.935 373.165619 33.681 385.168579 1.424 386.173523 7.642 397.203491 2.237 399.1828 2.009 427.212311 6.13 END IONS BEGIN IONS TITLE=CCMSLIB00010146954 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146954 SCANS=17230 49.358166 1.586 49.361084 2.202 173.518707 0.855 373.165833 11.756 427.212799 23.406 444.239441 100.0 444.383423 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010146955 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146955 SCANS=17231 41.461521 1.627 41.463787 2.067 43.017731 1.392 47.46661 0.549 47.469154 0.61 55.053989 0.781 67.053978 0.721 85.064484 3.518 135.055176 0.922 155.060181 1.341 157.075775 0.599 173.514786 0.63 173.523087 1.141 173.532059 0.503 193.075409 0.575 200.09436 0.591 207.090698 0.555 208.099686 0.734 209.107437 3.95 261.089417 1.035 271.098602 0.754 273.113586 1.497 276.100616 0.683 285.113403 1.242 287.093262 1.353 288.101013 1.314 289.108826 8.474 299.130737 0.933 301.108643 24.643999 313.108643 5.417 314.117432 0.658 315.125275 1.206 325.144287 0.789 326.116577 1.69 327.123779 3.851 327.162262 1.194 340.132019 2.56 341.139893 1.717 342.147614 5.317 343.155487 5.133 355.155304 20.636 369.171722 0.552 372.159821 0.545 373.056183 0.574 373.165985 100.0 386.174103 6.231 397.204041 1.96 399.182556 2.083 427.213074 23.313 444.23999 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010146956 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146956 SCANS=17232 43.017887 11.179 55.054195 13.889 57.06987 3.845 67.054184 3.727 85.06469 11.29 131.060318 2.178 132.044662 1.375 135.055237 9.51 144.068054 2.442 145.076141 1.987 147.055283 1.345 155.060272 21.4 156.068298 3.202 157.075897 4.481 167.073212 1.561 168.067947 2.424 169.063171 4.197 169.076767 2.333 170.071182 3.704 171.055557 3.529 173.071106 1.768 173.51445 1.368 173.531769 1.412 181.076096 3.442 183.092773 1.363 185.071091 7.381 187.086578 1.918 192.081284 1.904 193.076004 6.558 194.083664 3.192 195.091843 1.651 199.086472 1.931 200.094254 2.063 207.091736 11.622 208.099426 5.34 209.107437 12.114 219.112823 1.512 232.0867 1.373 244.088104 2.245 246.102081 2.107 258.102356 1.934 260.081635 2.091 261.089661 25.688999 271.097839 9.06 273.113831 17.84 274.097107 2.468 275.102356 1.299 276.07486 1.749 276.101318 5.373 283.097931 1.712 285.11438 8.106 286.092865 2.458 287.093262 10.644 288.1008 15.209 289.108643 40.209 289.146454 1.362 299.097565 2.918 299.130035 3.851 300.104065 2.688 301.108398 100.0 301.149353 1.38 302.116699 2.35 311.129944 1.879 313.108856 16.535999 313.144684 1.473 314.117645 4.864 315.124573 3.907 324.112366 1.513 325.107849 2.861 325.145355 1.706 326.116852 5.512 327.12381 19.295 327.16156 2.522 339.12442 3.586 340.131592 8.0 341.139191 7.269 342.147095 19.424 343.15509 12.336 353.139679 1.705 355.154907 21.829 355.204956 1.546 371.149231 2.935 373.165619 33.681 385.168579 1.424 386.173523 7.642 397.203491 2.237 399.1828 2.009 427.212311 6.13 END IONS BEGIN IONS TITLE=CCMSLIB00010146957 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146957 SCANS=17233 49.358166 1.586 49.361084 2.202 173.518707 0.855 373.165833 11.756 427.212799 23.406 444.23941 100.0 444.383423 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010146958 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Crenolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(COc2cc3c(cc2)n(-c2nc4c(cccc4N4CCC(N)CC4)cc2)cn3)COC1 INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146958 SCANS=17234 41.461521 1.627 41.463787 2.067 43.017731 1.392 47.46661 0.549 47.469154 0.61 55.053989 0.781 67.053978 0.721 85.064484 3.518 135.055176 0.922 155.060181 1.341 157.075775 0.599 173.514786 0.63 173.532059 0.503 193.075409 0.575 200.09436 0.591 207.090698 0.555 208.099686 0.734 209.107437 3.95 261.089417 1.035 271.098602 0.754 273.113586 1.497 276.100616 0.683 285.113403 1.242 287.093262 1.353 288.101013 1.314 289.108826 8.474 299.130737 0.933 301.108643 24.643999 313.108643 5.417 314.117432 0.658 315.125275 1.206 325.144287 0.789 326.116577 1.69 327.123779 3.851 327.162262 1.194 340.132019 2.56 341.139893 1.717 342.147614 5.317 343.155487 5.133 355.155304 20.636 369.171722 0.552 372.159821 0.545 373.056183 0.574 373.165985 100.0 386.174103 6.231 397.204041 1.96 399.182556 2.083 427.213104 23.313 444.23999 0.809 END IONS BEGIN IONS TITLE=CCMSLIB00010146959 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146959 SCANS=17235 42.033848 10.373 51.022907 0.435 52.018147 7.425 53.038555 0.475 54.033817 0.246 58.028645 14.336 58.265961 0.202 63.771458 0.264 64.030617 0.203 65.03849 0.926 66.033714 5.67 67.029037 0.255 67.041534 0.257 68.012939 0.274 68.036774 0.59 70.008606 3.139 75.022781 0.348 77.03846 5.799 78.033684 0.396 79.028915 0.664 81.033348 0.376 81.044624 0.308 89.038429 0.549 90.011604 0.133 90.014862 25.351 90.017418 0.321 90.033707 5.589 91.041557 0.876 92.030502 0.216 92.049362 5.256 93.044586 15.803 93.057236 0.966 94.052299 3.323 94.064995 0.55 95.049042 6.664 95.060204 1.726 102.033699 1.307 103.041512 0.824 104.049492 0.269 105.044617 1.131 107.024002 0.201 109.039291 0.44 109.063057 0.482 111.055168 0.269 114.03373 1.493 115.010277 0.238 116.04937 1.671 117.02578 29.006001 117.028076 0.252 117.044624 9.234 118.052429 2.215 119.06028 24.177999 120.019096 0.34 120.044266 3.727 120.055397 1.151 121.063171 1.335 122.071053 16.999001 122.073456 0.21 123.022614 0.379 128.036758 0.466 129.044525 0.263 130.039856 5.685 131.060379 0.222 132.036697 1.226 134.059952 0.297 135.055099 0.888 137.032013 1.202 141.044601 3.93 142.020981 0.323 143.04776 0.239 144.055511 0.651 145.03949 3.657 146.071152 1.141 149.051086 0.251 149.701508 0.269 149.708694 0.465 149.71373 0.322 149.715652 1.219 149.718491 0.312 149.722092 0.451 149.729309 0.29 153.044601 0.204 158.058502 0.365 159.035156 0.876 159.05513 1.461 159.066406 0.959 165.044952 0.226 166.039764 0.257 167.047745 0.302 168.055573 15.252 169.050888 0.549 169.063477 0.301 171.03511 0.229 172.061615 0.209 173.521103 0.828 173.523956 0.882 173.526993 0.688 173.532959 0.519 176.081818 0.523 177.04567 0.287 180.055466 0.217 184.0504 0.269 186.046143 1.686 186.066132 8.625 186.077408 0.659 188.061722 0.489 190.039825 0.255 191.041382 1.327 191.047333 0.206 193.050797 0.882 195.066437 6.287 196.08696 0.239 204.056076 0.404 205.050934 0.278 206.052368 0.574 212.049271 0.859 213.057068 23.298 215.072693 1.974 218.052399 4.598 218.059052 0.252 219.066422 0.451 229.050812 0.248 231.066528 0.352 232.068039 0.819 233.04953 0.456 233.052399 0.674 233.063278 86.142998 233.068497 0.575 233.077179 0.535 233.081467 0.366 234.058258 0.26 234.077362 0.279 235.065109 0.449 235.06778 0.355 235.078903 69.634003 235.092896 0.376 236.074341 0.541 238.058594 1.071 244.061691 0.438 245.069885 0.209 246.077271 0.421 252.074188 0.857 253.069382 65.228996 253.08168 1.024 253.084686 0.232 254.077194 4.067 254.11618 0.279 255.06926 0.693 255.072525 0.524 255.085022 100.0 255.097733 0.488 255.100693 0.694 255.105347 0.237 256.061462 0.418 256.080231 0.566 257.069336 0.548 258.077301 1.298 259.072388 0.322 259.085022 0.222 260.092865 0.729 261.058014 0.945 261.088318 0.217 281.064484 9.135 285.088104 0.259 287.10379 0.247 292.100342 0.68 312.098633 0.354 312.106628 11.547 314.114319 0.195 363.166534 0.782 373.124207 0.424 511.14801 2.437 END IONS BEGIN IONS TITLE=CCMSLIB00010146960 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146960 SCANS=17236 58.028416 6.363 93.044495 3.72 94.052116 14.393 109.039291 3.812 109.063057 4.175 120.05526 6.738 121.063072 7.124 122.070824 19.851999 173.519974 7.174 173.524811 6.788 173.527649 5.961 173.532959 4.497 235.078781 12.416 238.058548 4.208 253.069489 21.479 254.077301 10.637 255.085175 73.889 281.064911 32.686001 312.106628 100.0 363.166534 6.771 373.124207 3.673 511.14801 21.107 END IONS BEGIN IONS TITLE=CCMSLIB00010146961 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146961 SCANS=17237 58.028416 8.611 93.044495 5.034 94.052094 19.479 109.039291 5.158 120.05526 9.119 121.063034 9.642 122.070869 26.867001 173.519119 9.709 173.527649 8.068 235.078781 16.804001 238.058548 5.695 253.069656 29.069 255.085312 100.0 281.064911 44.237 312.107239 63.145 END IONS BEGIN IONS TITLE=CCMSLIB00010146962 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146962 SCANS=17238 173.524811 32.158001 173.533157 18.391001 511.14801 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010146963 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146963 SCANS=17239 94.052177 3.84 109.063057 4.175 121.063118 5.872 122.070763 15.871 173.52092 6.52 173.532776 4.497 253.06929 18.112 254.077301 10.637 255.084564 15.152 281.06488 9.355 312.106354 100.0 363.166534 6.771 373.124207 3.673 END IONS BEGIN IONS TITLE=CCMSLIB00010146964 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146964 SCANS=17240 94.052139 29.535 122.070915 23.82 173.519119 25.201 235.077652 17.065001 253.069107 29.667999 255.085175 100.0 281.065125 60.833 312.107239 77.189003 END IONS BEGIN IONS TITLE=CCMSLIB00010146966 PEPMASS=511.148 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=MCE-DRUG NAME=Defactinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146966 SCANS=17242 122.070724 13.299 173.532776 8.06 253.069153 12.213 254.077148 6.523 255.084503 15.667 281.064545 8.136 312.106293 100.0 363.166687 7.547 END IONS BEGIN IONS TITLE=CCMSLIB00010146967 PEPMASS=556.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adomeglivant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 INCHIAUX=FASLTMSUPQDLIB-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146967 SCANS=17243 41.038597 0.496 51.022888 3.619 53.038532 0.866 57.069767 14.976 63.022785 0.416 72.044128 1.605 77.038437 5.04 91.0541 2.055 95.049004 9.934 102.046272 1.756 103.05407 16.639999 105.044586 1.75 109.04467 0.278 115.054153 6.229 116.061951 1.553 117.06971 2.581 119.049034 0.564 121.044678 2.654 121.064629 3.464 123.060272 0.8 125.03849 0.541 129.044662 0.667 131.048859 100.0 131.052017 0.347 131.059998 2.707 131.071365 0.872 133.044724 0.347 134.052719 0.317 135.060318 0.346 144.036804 0.376 145.044861 0.419 145.064453 0.713 146.05249 0.706 147.060349 1.53 149.708191 1.242 149.713226 1.114 149.716385 2.386 149.72052 0.849 149.722717 0.608 149.72525 0.287 149.732315 0.752 155.060226 0.34 163.055191 1.147 164.043091 2.921 165.050964 3.544 165.069778 0.86 166.077576 1.164 167.085236 0.277 169.101135 0.299 173.050888 1.284 173.515778 0.787 173.52066 1.143 173.523987 1.354 173.526688 0.95 179.085373 0.387 181.100876 1.833 183.080307 0.282 185.057205 0.472 186.065018 2.602 193.100739 0.367 195.116394 0.905 197.096085 0.351 199.111465 4.582 203.067459 0.301 213.052063 13.158 213.063354 0.547 213.069748 0.755 214.059967 25.167999 215.067734 5.298 215.085449 1.201 223.148071 3.146 224.062119 0.384 225.163712 0.37 229.10112 0.525 239.085342 0.576 243.116577 0.43 244.124588 0.26 250.077515 0.506 252.093338 0.677 255.116608 0.271 255.174164 26.827 256.124451 0.295 257.132202 0.453 265.100647 0.289 271.1474 0.416 277.119629 0.341 284.089355 2.777 301.194946 0.512 302.100037 10.289 313.194672 7.326 328.218689 2.473 355.166687 0.467 368.138062 0.287 411.229034 3.806 439.223755 8.853 467.218658 12.308 538.255615 1.108 556.266113 2.183 END IONS BEGIN IONS TITLE=CCMSLIB00010146968 PEPMASS=556.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adomeglivant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 INCHIAUX=FASLTMSUPQDLIB-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146968 SCANS=17244 57.069641 6.337 72.044128 1.605 95.048553 0.613 103.053795 2.069 117.069496 0.757 121.064537 0.835 131.048767 100.0 131.05899 1.708 131.071365 0.872 145.064377 0.713 149.707687 1.242 149.720337 0.849 149.732742 0.752 165.051788 0.555 166.077621 1.05 173.515778 0.787 173.520294 1.143 173.523773 1.354 181.100632 1.833 186.065079 2.602 199.111359 1.104 213.052216 7.348 214.060074 25.167999 215.067825 5.298 223.148346 1.616 255.17424 26.827 284.089355 2.777 302.100037 10.289 328.219849 0.971 411.229034 1.05 439.223816 8.853 467.218781 12.308 538.255615 1.108 556.266113 2.183 END IONS BEGIN IONS TITLE=CCMSLIB00010146969 PEPMASS=556.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adomeglivant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 INCHIAUX=FASLTMSUPQDLIB-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146969 SCANS=17245 57.06958 6.337 95.048553 0.613 103.053795 2.069 117.069496 0.757 121.064537 0.835 131.048767 100.0 131.05899 1.708 131.071365 0.872 145.064377 0.713 165.051788 0.555 166.077621 1.05 173.523773 1.354 181.100632 1.833 186.065079 2.602 199.111267 0.85 213.0522 6.393 214.060104 25.167999 215.067825 1.488 223.148346 1.616 328.219849 0.971 411.230011 1.05 439.224182 0.564 END IONS BEGIN IONS TITLE=CCMSLIB00010146970 PEPMASS=556.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adomeglivant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 INCHIAUX=FASLTMSUPQDLIB-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146970 SCANS=17246 57.069786 11.984 72.044197 5.943 131.049194 3.936 173.520294 5.199 199.111435 5.023 213.052155 33.43 214.060028 100.0 215.067841 24.105 255.174179 69.444 284.089539 12.634 302.099884 10.398 411.227448 2.911 439.223633 40.277 467.218536 55.998001 END IONS BEGIN IONS TITLE=CCMSLIB00010146971 PEPMASS=556.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Adomeglivant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 INCHIAUX=FASLTMSUPQDLIB-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146971 SCANS=17247 72.044075 5.982 149.707687 4.628 149.720337 3.165 149.732742 2.804 173.515778 2.932 213.052536 6.01 215.06778 2.308 255.174271 100.0 284.08905 6.271 302.100067 38.353001 439.225433 3.452 467.219025 40.667999 538.255615 4.128 556.266113 8.139 END IONS BEGIN IONS TITLE=CCMSLIB00010146972 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146972 SCANS=17248 49.273212 0.129 51.022968 0.318 52.030804 0.33 53.038635 0.24 54.046474 0.125 56.52441 0.212 63.022911 0.123 65.038597 0.888 66.04644 0.153 75.022888 0.333 77.038528 0.543 78.033829 0.971 79.041641 2.155 80.049469 1.002 81.033455 0.158 89.038528 0.245 91.041702 0.211 91.054199 0.21 92.049484 0.595 93.057312 2.799 94.041298 0.374 94.06514 0.351 95.049118 0.595 96.04438 0.743 99.022926 0.34 102.046425 0.124 103.041618 0.153 104.049385 0.175 105.044731 1.877 106.028793 0.17 107.060379 0.154 108.04438 0.297 108.068214 0.438 109.052231 1.417 110.060097 0.21 114.046349 0.121 115.054245 1.549 116.049469 0.382 117.044724 0.154 117.057327 0.579 117.069862 0.144 118.052574 0.377 118.065208 0.149 119.049126 0.174 119.060402 0.939 125.038551 1.773 126.046417 0.765 127.041641 0.328 127.054214 1.005 128.049454 1.096 129.044739 0.308 129.057281 0.283 129.069901 0.134 130.06517 0.434 131.06041 0.247 132.044418 0.34 132.055634 0.612 132.068222 0.425 133.039703 0.526 133.063492 0.574 134.047577 0.21 140.049484 0.7 141.057312 0.389 142.052567 0.128 142.065186 0.656 143.04892 0.308 143.06044 0.456 143.073013 0.246 144.068268 0.401 144.080841 0.991 145.064804 1.855 145.076065 1.57 146.060059 0.438 149.70517 0.196 149.70755 0.245 149.712097 0.152 149.714859 0.512 149.71727 0.448 149.719116 0.154 149.720642 0.321 149.728622 0.193 150.055038 0.26 151.041626 0.336 152.0495 1.692 153.044754 0.439 153.057327 2.26 154.039917 0.128 154.052597 0.218 154.06514 5.956 155.060364 1.386 155.072998 0.353 156.068207 0.545 157.076111 0.257 158.083862 0.154 160.063232 0.542 161.071228 0.129 164.049591 0.475 165.057404 0.179 166.052582 0.222 167.060562 0.239 168.068359 1.252 169.076172 7.274 170.060165 2.1 170.071411 0.466 170.083984 1.241 171.091827 5.224 172.075897 0.329 173.523483 0.262 173.525421 0.249 173.528534 0.26 174.079147 0.199 178.052628 0.254 179.060532 7.243 180.055725 0.539 180.068359 3.881 181.06366 0.517 181.076172 11.239 182.060257 3.117 182.071472 0.143 182.084045 6.587 183.068069 1.226 183.07933 0.689 185.071121 0.471 191.060562 0.534 192.068329 0.621 194.071411 0.335 195.079269 0.768 196.076492 0.214 196.087051 25.504999 196.097733 0.123 197.071152 0.755 197.084167 0.388 197.086426 0.311 197.094849 68.559998 197.103424 0.305 197.105545 0.456 197.108383 0.14 197.115997 0.282 198.078964 1.738 198.102692 16.294001 199.086761 2.169 206.071411 0.121 207.0793 0.301 208.0634 1.387 208.087189 1.156 209.071213 5.271 209.094894 1.139 210.078979 2.097 211.073761 0.122 224.081985 0.365 225.076691 0.162 225.084915 0.255 225.089981 16.157 226.08075 0.213 226.084335 0.827 226.087387 0.767 226.092392 1.305 226.097687 100.0 226.108109 0.274 226.110703 0.499 226.118484 0.145 254.128937 60.362999 254.191742 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010146973 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146973 SCANS=17249 154.06546 0.62 171.091965 2.606 173.528534 0.431 180.068542 0.418 181.076355 2.912 182.060394 0.627 182.084366 1.218 196.087173 2.454 197.094925 51.134998 197.115997 0.467 198.102737 7.135 199.086975 1.153 208.087433 0.795 209.071426 2.703 209.094055 0.474 210.078796 0.605 225.090057 14.205 226.097778 59.087002 254.128937 100.0 254.191742 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010146974 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146974 SCANS=17250 154.06546 1.212 171.09198 5.097 173.528458 0.778 180.068542 0.818 181.076355 5.694 182.060394 1.226 182.084366 2.382 196.087173 4.799 197.094971 100.0 197.115997 0.913 198.102829 13.953 199.086975 2.254 208.087433 1.554 209.071411 5.286 209.094055 0.926 210.078796 1.182 225.09021 6.71 226.097885 63.778 END IONS BEGIN IONS TITLE=CCMSLIB00010146975 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146975 SCANS=17251 173.52861 0.431 197.094772 0.431 225.09024 1.459 226.097687 4.132 254.128937 100.0 254.191742 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010146976 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146976 SCANS=17252 171.091949 1.225 197.094849 54.126999 198.102509 4.439 209.071533 1.247 225.089996 24.041 226.097717 100.0 254.128967 18.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010146977 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146977 SCANS=17253 154.06546 1.212 171.091904 5.097 173.528458 0.778 180.068542 0.818 181.076263 5.694 182.060394 1.226 182.084366 2.382 196.087158 4.799 197.094894 100.0 198.102737 13.953 199.086975 2.254 208.087433 1.554 209.071411 5.286 209.094055 0.926 210.078796 1.182 225.090118 6.71 226.097794 63.778 END IONS BEGIN IONS TITLE=CCMSLIB00010146978 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146978 SCANS=17254 173.52861 0.431 197.094772 0.431 225.090088 1.459 226.097748 4.132 254.128967 100.0 254.191742 0.801 END IONS BEGIN IONS TITLE=CCMSLIB00010146979 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146979 SCANS=17255 171.091949 1.225 197.094879 54.126999 198.102554 4.439 209.071533 1.247 225.090027 24.041 226.097763 100.0 254.129028 18.672001 END IONS BEGIN IONS TITLE=CCMSLIB00010146980 PEPMASS=300.086 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=MCE-DRUG NAME=Besifovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1 INCHI=InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18) INCHIAUX=KDNSSKPZBDNJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146980 SCANS=17256 40.01825 1.431 42.033916 0.271 43.017849 0.659 43.029163 2.291 45.033436 0.239 46.968174 1.327 52.01823 0.814 53.038528 1.176 55.029114 10.176 56.013119 0.119 57.044788 0.158 57.934769 0.432 61.010509 0.53 62.018322 0.673 64.978645 4.008 65.013451 1.404 66.021317 0.074 67.029068 10.122 67.031174 0.109 68.024284 0.187 68.036903 0.196 69.044739 0.208 71.049019 8.465 71.053391 0.178 73.039627 0.221 79.021187 0.276 82.039963 6.328 82.989189 0.775 92.024353 11.336 92.026917 0.143 94.039963 10.641 94.043449 0.087 94.989258 0.978 102.914665 0.16 104.930267 0.196 109.04644 0.114 109.050865 21.141001 109.055214 0.164 110.034874 0.647 112.999756 2.829 119.035286 2.246 122.940788 0.237 136.03743 0.178 136.043762 0.069 136.050323 0.091 136.055695 0.498 136.061783 100.0 136.067978 0.909 136.071136 0.689 136.080429 0.298 136.086212 0.301 137.045837 7.981 149.715576 0.227 149.717834 0.096 152.951538 0.42 165.031204 2.81 173.523575 0.177 192.96254 0.175 198.956909 0.242 221.948639 0.507 239.95723 0.222 300.085815 4.66 END IONS BEGIN IONS TITLE=CCMSLIB00010146981 PEPMASS=300.086 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=MCE-DRUG NAME=Besifovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1 INCHI=InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18) INCHIAUX=KDNSSKPZBDNJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146981 SCANS=17257 43.017807 1.75 45.033436 0.635 46.968052 0.607 53.03846 3.122 61.010487 1.407 62.018322 1.785 64.978539 10.64 71.048958 22.471001 71.053391 0.472 79.021187 0.732 82.039909 0.655 82.989021 0.662 94.039833 2.205 94.989311 0.436 109.050751 6.794 112.999695 7.51 122.940758 0.629 136.03743 0.471 136.061691 100.0 136.07103 1.828 136.080429 0.791 136.086212 0.799 137.045776 1.553 152.95166 0.953 165.031189 7.459 173.524551 0.469 192.96254 0.464 198.956909 0.644 221.948639 1.346 239.95723 0.588 300.085815 12.369 END IONS BEGIN IONS TITLE=CCMSLIB00010146982 PEPMASS=300.086 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=MCE-DRUG NAME=Besifovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1 INCHI=InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18) INCHIAUX=KDNSSKPZBDNJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146982 SCANS=17258 43.017807 2.448 45.033436 0.888 46.968052 0.849 53.03846 4.365 61.010494 1.968 62.01836 1.809 64.978546 14.879 71.048981 31.423 71.053391 0.66 79.021187 1.024 82.039909 0.915 82.989021 0.926 94.039833 3.084 94.989311 0.609 109.050751 9.501 112.999725 10.502 122.940758 0.879 136.061737 100.0 136.071045 1.891 136.086227 0.822 137.045776 2.172 152.951691 0.724 173.525482 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010146983 PEPMASS=300.086 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=MCE-DRUG NAME=Besifovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1 INCHI=InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18) INCHIAUX=KDNSSKPZBDNJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146983 SCANS=17259 61.010452 0.922 62.018261 1.785 64.97847 0.889 71.048897 16.257 112.999626 4.647 136.061676 100.0 136.071213 1.828 136.080505 0.791 136.086151 0.799 152.951645 0.953 165.03125 7.459 192.96254 0.464 300.086823 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010146984 PEPMASS=300.086 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=MCE-DRUG NAME=Besifovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1 INCHI=InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18) INCHIAUX=KDNSSKPZBDNJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146984 SCANS=17260 61.010536 0.643 62.018383 1.3 71.049065 5.709 112.999779 1.581 136.03743 0.578 136.061691 100.0 136.070801 1.788 136.080307 0.599 136.086288 0.833 165.031113 8.682 173.523788 0.576 198.956909 0.79 221.948639 1.652 239.95723 0.722 300.085724 15.176 END IONS BEGIN IONS TITLE=CCMSLIB00010146990 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146990 SCANS=17266 41.038631 0.123 43.759262 0.224 50.263134 0.078 51.004131 0.141 51.022964 0.102 52.030823 0.083 55.017902 0.091 57.013515 7.763 59.029148 2.351 62.01506 0.178 63.0229 4.5 65.038544 4.46 66.99897 0.099 68.991714 0.149 68.994606 71.594002 68.996819 0.724 68.999931 0.071 69.99231 0.158 74.01506 0.09 75.022858 0.557 77.019783 0.088 77.038551 0.436 78.046371 2.251 79.021103 0.545 79.054199 0.547 81.013496 0.328 83.029114 14.937 83.03138 0.243 86.015045 0.084 87.022881 0.378 89.038528 5.539 91.054199 0.182 94.04126 0.171 95.049118 0.557 97.04483 0.1 101.019707 0.207 102.046364 0.279 103.054184 0.433 104.061966 0.422 105.044716 0.095 105.069855 1.383 106.04129 0.257 107.029137 0.747 107.049057 0.13 109.044746 38.803001 109.04847 0.486 109.053673 0.17 113.038521 0.099 114.046371 0.112 115.049385 0.085 115.054153 27.011 115.056183 0.411 115.058685 0.237 116.061981 0.949 117.057281 0.12 117.069855 0.218 120.036995 0.111 123.060333 0.191 126.046394 0.119 127.035324 0.99 127.054245 0.581 128.062012 0.559 130.041229 0.078 131.049118 0.276 132.056839 0.097 133.044754 4.236 133.061798 0.079 133.064713 6.497 134.052597 0.212 135.060364 3.938 143.060272 2.55 145.064804 1.454 146.052643 0.43 147.060349 0.221 149.713867 0.158 149.71582 0.304 155.060349 0.603 163.066544 0.563 168.040329 0.159 173.523224 0.248 173.526062 0.15 175.001083 0.249 175.020096 0.113 175.022491 0.089 175.025101 0.187 175.029221 0.728 175.036606 100.0 175.045532 0.696 175.048233 0.299 175.050583 0.146 175.072556 0.255 189.0522 1.141 199.03656 0.304 201.040878 0.173 201.052216 34.563 201.060837 0.173 201.063126 0.213 201.069366 0.077 212.044449 0.099 213.052399 3.697 216.062729 0.163 231.063232 0.256 330.069977 1.04 360.079987 1.73 END IONS BEGIN IONS TITLE=CCMSLIB00010146991 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146991 SCANS=17267 68.994385 6.717 69.99231 0.428 79.021103 1.479 83.028908 0.897 109.04451 23.985001 109.053673 0.461 115.05397 11.583 127.035156 0.457 133.044678 1.955 133.064651 4.716 135.060379 3.21 143.060226 1.762 145.064819 0.67 168.040329 0.431 173.523941 0.669 175.001083 0.676 175.036621 100.0 175.072556 0.692 189.052246 1.048 201.052368 35.195 213.05246 3.61 216.062729 0.442 231.063232 0.696 330.069977 2.822 360.079987 4.695 END IONS BEGIN IONS TITLE=CCMSLIB00010146992 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146992 SCANS=17268 68.994385 7.327 79.020882 1.035 83.028908 0.978 109.04451 26.162001 109.053673 0.503 115.05397 12.635 127.035156 0.499 133.044678 2.133 133.064529 5.144 135.060272 3.502 143.060226 1.922 145.064819 0.731 173.523636 0.663 175.001083 0.738 175.03656 100.0 175.072556 0.745 201.052307 3.4 213.052444 0.641 END IONS BEGIN IONS TITLE=CCMSLIB00010146993 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146993 SCANS=17269 69.99231 0.428 79.021133 1.127 115.054008 0.498 133.064789 1.853 135.060867 0.652 175.036667 100.0 175.07254 0.692 189.052444 1.048 201.052399 35.195 213.052505 3.56 231.063446 0.455 330.07016 0.687 360.080383 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010146994 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146994 SCANS=17270 79.021217 2.18 133.065292 0.634 168.040329 0.636 173.524216 0.986 175.036606 100.0 189.052017 1.425 201.052322 42.344002 213.052414 5.321 216.062729 0.651 231.06308 1.025 330.069946 4.159 360.079956 6.92 END IONS BEGIN IONS TITLE=CCMSLIB00010146995 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146995 SCANS=17271 68.994377 7.327 79.020866 1.035 83.028908 0.978 109.044518 26.162001 109.053673 0.503 115.053963 12.635 127.035156 0.499 133.044678 2.133 133.064529 5.144 135.060272 3.502 143.060226 1.922 145.064819 0.731 173.523636 0.663 175.001083 0.738 175.03656 100.0 175.072556 0.745 201.052307 3.4 213.052444 0.641 END IONS BEGIN IONS TITLE=CCMSLIB00010146996 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146996 SCANS=17272 69.99231 0.428 79.021271 0.851 115.054008 0.498 133.064789 1.853 135.060867 0.652 175.036667 100.0 175.07254 0.692 189.052444 1.048 201.052383 35.195 213.052505 3.56 231.063446 0.455 330.07016 0.687 360.080383 0.428 END IONS BEGIN IONS TITLE=CCMSLIB00010146997 PEPMASS=360.08 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=MCE-DRUG NAME=Pretomanid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 INCHIAUX=ZLHZLMOSPGACSZ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010146997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010146997 SCANS=17273 79.021255 1.076 133.065292 0.634 168.040329 0.636 173.524734 0.986 175.036606 100.0 189.052017 1.425 201.052338 42.344002 213.052444 5.321 216.062729 0.651 231.06308 1.025 330.069763 4.159 360.080139 6.92 END IONS BEGIN IONS TITLE=CCMSLIB00010147003 PEPMASS=391.248 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=MCE-DRUG NAME=73573-88-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147003 SCANS=17279 41.038647 0.487 43.017933 0.761 43.054276 0.239 46.283237 0.226 50.01519 0.192 51.022964 0.924 53.038609 0.291 55.017906 0.665 55.054268 2.445 57.033466 0.163 57.069935 0.673 63.022919 0.403 65.038536 0.657 67.054222 1.607 68.997078 1.653 69.069939 1.177 71.012627 0.251 71.049149 1.644 74.015137 0.141 75.022903 0.517 76.030731 0.782 77.038544 1.549 78.046379 5.424 79.021217 0.987 79.054237 5.903 81.069901 1.465 83.049164 2.755 85.064789 2.122 86.015015 0.134 87.022881 0.449 89.038521 0.404 91.054192 6.815 93.069939 1.147 95.049103 1.463 95.085526 0.629 97.064812 1.464 98.015099 0.298 99.022911 0.131 101.038635 0.135 101.059692 0.249 102.046364 9.269 103.054176 1.075 104.061981 0.59 105.044685 0.18 105.069878 3.987 105.077957 0.212 107.049225 1.356 107.085678 0.772 110.015137 0.141 111.022911 0.356 113.038521 0.36 115.054192 4.387 116.061989 0.995 117.069901 3.093 118.077637 0.361 119.049164 0.196 119.085518 7.027 121.028275 0.258 121.10141 0.245 122.014984 0.19 125.038818 0.135 125.059738 2.499 126.046387 1.178 127.054214 2.502 127.07476 0.252 128.056412 0.188 128.061996 43.451 128.064178 0.452 128.067001 0.308 129.044601 0.124 129.066986 0.138 129.069839 16.461 129.072113 0.156 130.077728 1.483 131.085571 5.128 133.101257 0.396 134.036591 0.266 135.022842 0.131 137.038513 0.349 139.054214 0.891 141.069885 5.484 142.077728 7.256 143.067108 0.202 143.070419 4.568 143.082138 0.163 143.085526 55.391998 143.08812 0.547 143.092072 0.452 144.093369 10.721 145.064774 4.574 145.101288 5.162 147.117264 0.33 149.023499 0.774 149.715851 0.667 149.717865 0.165 150.046402 0.994 151.054321 0.256 152.062057 3.538 153.06987 5.499 154.077713 5.904 155.060349 1.797 155.085541 6.162 156.093384 1.407 157.101227 7.463 159.08049 0.212 159.105972 0.428 159.108978 0.249 159.116852 45.463001 159.124664 0.295 161.038574 0.336 162.046387 0.351 163.05426 3.114 164.062088 2.536 165.069946 15.129 166.077835 1.675 167.033997 0.247 167.085632 4.831 168.057007 0.142 168.093491 2.187 169.06485 0.198 169.101288 16.023001 170.109085 1.794 171.116974 1.026 173.096298 0.16 173.132599 0.471 173.518646 0.329 173.521774 0.301 173.524109 0.435 173.526382 0.142 173.529694 0.265 178.077866 0.332 179.085785 0.66 180.09343 0.26 181.101334 4.059 182.109192 1.994 183.117035 4.924 184.124771 0.348 185.119888 0.242 185.122879 0.576 185.132584 100.0 185.14238 0.652 186.046478 0.195 187.054337 0.868 187.148392 2.474 188.062134 0.961 189.069962 5.562 189.091171 0.145 190.077759 0.776 191.085587 1.05 192.093903 0.241 193.101471 0.998 194.109436 0.589 195.117111 0.395 196.124832 3.896 197.012421 0.264 197.132629 1.665 198.016586 0.258 201.163849 3.883 205.101074 0.462 207.117447 0.483 209.132828 2.686 211.111526 0.383 211.148376 13.7 220.125443 0.393 225.127411 0.186 225.164169 4.812 227.143005 0.131 229.122894 0.178 229.13205 0.261 229.159058 24.566 229.172455 0.142 235.148483 4.336 253.158966 7.796 271.169556 10.906 289.180237 0.944 END IONS BEGIN IONS TITLE=CCMSLIB00010147004 PEPMASS=391.248 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=MCE-DRUG NAME=73573-88-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147004 SCANS=17280 43.01796 2.408 55.017941 2.105 55.054333 6.093 57.069965 2.13 67.054276 5.084 68.997139 1.655 69.069954 3.723 71.012627 0.794 71.049316 1.32 79.021217 3.121 79.054268 18.672001 81.069946 4.633 83.049171 8.714 85.06485 1.949 91.054283 6.427 93.070023 3.627 95.049187 1.832 95.085541 1.989 97.064812 4.63 101.059692 0.789 105.069984 11.937 105.077957 0.67 107.049225 4.289 107.085724 2.443 115.054352 1.813 117.070023 9.783 119.08564 7.518 121.028275 0.816 121.10141 0.776 125.059769 7.905 127.07476 0.796 128.062256 7.665 129.070038 12.861 130.077911 2.203 131.085724 16.221001 133.101303 1.253 134.036591 0.841 141.070099 5.199 142.077957 8.108 143.067108 0.64 143.070419 14.448 143.085693 44.040001 144.093613 16.895 145.101379 16.327 147.117264 1.044 149.023499 2.448 149.715027 1.287 154.077911 2.681 155.085709 16.561001 156.093445 1.489 157.101364 22.551001 159.105972 1.355 159.117035 70.370003 165.070786 0.935 166.077972 0.706 167.033997 0.782 167.085815 2.663 168.093674 2.585 169.101517 20.771999 170.109177 2.759 171.117096 3.245 173.518646 1.041 173.529694 0.837 178.078171 1.049 179.085861 2.088 181.101593 4.426 182.109589 2.304 183.117264 15.575 184.124847 1.102 185.132767 100.0 187.148407 7.827 192.094421 0.763 193.101624 3.156 194.109558 1.863 195.117752 0.729 196.125229 4.029 197.012421 0.835 197.132797 3.237 198.016586 0.816 201.163712 2.219 205.101013 1.462 207.117676 1.528 209.132919 8.497 211.111282 1.211 211.148514 43.334999 220.125443 1.243 225.164307 15.221 229.13205 0.827 229.159195 72.280998 235.148544 13.717 253.159042 24.66 271.169708 29.879999 289.180237 2.986 END IONS BEGIN IONS TITLE=CCMSLIB00010147005 PEPMASS=391.248 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=MCE-DRUG NAME=73573-88-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147005 SCANS=17281 57.069935 1.369 69.069839 1.323 79.02108 3.714 79.054123 9.75 83.049004 4.738 85.064598 0.974 97.064644 4.457 101.059692 0.987 107.049057 3.43 125.059578 7.297 127.07476 0.995 131.085556 2.335 143.070267 10.282 143.085144 3.115 145.101151 6.979 147.117355 1.306 149.023132 3.062 149.715027 1.609 155.085373 2.506 157.101059 5.713 159.116821 70.174004 167.033997 0.978 169.101105 1.98 171.116745 2.877 173.529694 1.047 183.11702 2.991 185.132599 100.0 187.148224 9.79 197.132675 3.259 201.163651 2.776 209.13266 10.629 211.111282 1.515 211.1483 48.400002 225.164139 18.723 229.13205 1.034 229.159027 64.939003 235.148499 16.573999 253.158844 20.247 271.169495 16.341 289.179962 1.734 END IONS BEGIN IONS TITLE=CCMSLIB00010147006 PEPMASS=391.248 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=MCE-DRUG NAME=73573-88-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147006 SCANS=17282 43.01796 3.423 55.017941 2.991 55.054333 8.659 57.069988 3.027 67.054276 7.225 68.997139 2.352 69.069969 5.291 71.012627 1.128 71.049316 1.875 79.021324 3.215 79.054314 26.534 81.069962 6.584 83.049217 12.383 85.064949 2.77 91.054283 9.133 93.070023 5.155 95.049187 2.604 95.085541 2.826 97.064911 6.58 105.069984 16.962999 105.077957 0.952 107.085724 3.471 115.054352 2.577 117.070023 13.902 119.08564 10.684 121.028275 1.16 121.10141 1.103 128.062256 10.892 129.070038 18.275999 130.077911 3.131 131.085754 23.051001 133.101303 1.78 134.036591 1.195 141.070099 7.387 142.077957 11.522 143.067108 0.909 143.085739 62.584 144.093613 24.01 145.10144 23.202 147.117111 0.894 149.023727 3.452 154.077911 3.809 155.085739 23.535 156.093445 2.116 157.101425 32.047001 159.105972 1.925 159.117126 100.0 165.070786 1.329 166.077972 1.003 167.085815 3.784 168.093674 3.674 169.101501 29.518 170.109177 3.921 171.117249 4.611 173.51886 1.181 178.078171 1.491 179.085861 2.967 181.101593 6.289 182.109589 3.274 183.117264 22.132999 184.124847 1.566 185.132889 68.250999 187.148788 3.166 192.094421 1.085 193.101624 4.485 194.109558 2.647 195.117752 1.036 196.125229 5.725 197.012421 1.187 197.132812 4.6 198.016586 1.16 201.163208 1.189 205.101013 2.077 207.117676 2.172 209.133194 8.358 211.148666 22.548 220.125443 1.767 225.164795 1.205 235.147629 1.347 END IONS BEGIN IONS TITLE=CCMSLIB00010147007 PEPMASS=391.248 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=MCE-DRUG NAME=73573-88-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147007 SCANS=17283 57.069954 1.186 69.070023 0.868 79.021278 3.121 79.054291 7.911 81.069878 0.873 83.049255 3.588 97.064865 2.96 107.049332 4.289 125.059906 7.905 131.085571 1.831 143.070511 14.448 143.084961 1.248 145.101395 5.16 149.023651 2.029 155.085876 1.308 157.101364 3.112 159.117126 55.854 169.102173 1.366 171.117279 1.877 173.518463 1.041 183.117538 1.758 185.132858 100.0 187.148468 7.477 197.132919 1.789 201.164154 1.229 209.132996 8.064 211.148636 43.334999 225.164459 15.221 229.159317 72.280998 235.148666 13.717 253.15918 24.66 271.1698 29.879999 289.180359 2.986 END IONS BEGIN IONS TITLE=CCMSLIB00010147008 PEPMASS=512.127 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=MCE-DRUG NAME=Cefetamet pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 INCHIAUX=DASYMCLQENWCJG-XUKDPADISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147008 SCANS=17284 44.979427 15.894 45.033573 2.597 55.029076 4.215 56.979397 8.11 57.020916 3.329 57.069767 60.465 60.044235 4.965 68.049438 24.648001 71.990265 3.177 83.990166 4.687 94.039932 9.149 95.023994 2.574 96.998032 7.129 97.993279 4.683 98.005829 3.204 99.001122 5.714 100.008949 21.246 112.0215 3.384 113.016647 2.994 124.008942 30.476 125.004288 14.4 126.011986 33.251999 127.019814 29.664 134.058807 4.436 138.012054 5.05 139.019852 13.514 140.016556 3.907 144.022964 5.01 149.70755 4.224 149.7164 10.192 149.724228 4.633 152.016449 4.918 156.022736 6.607 158.0271 36.971001 166.030914 65.209 173.516174 6.509 173.520599 8.408 173.523926 10.803 173.526337 4.094 173.531723 4.678 182.026306 5.74 197.049255 34.958 208.995453 3.441 209.013214 12.642 210.021133 20.42 213.044418 7.447 227.005066 5.084 241.03978 100.0 242.086044 9.938 272.096558 5.568 398.05603 4.703 398.060822 6.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147009 PEPMASS=512.127 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=MCE-DRUG NAME=Cefetamet pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 INCHIAUX=DASYMCLQENWCJG-XUKDPADISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147009 SCANS=17285 57.069767 60.465 60.044235 4.965 68.049332 8.989 125.004364 14.4 126.011894 33.251999 127.019592 10.185 144.022964 5.01 149.716278 5.081 152.016449 4.918 156.022736 6.607 158.027145 25.129999 166.031067 24.108 173.516174 6.509 173.519897 8.408 173.531723 4.678 182.026306 5.74 197.04924 21.084999 209.01355 5.926 210.02121 20.42 213.044418 7.447 227.005066 5.084 241.039841 100.0 242.086044 9.938 272.096558 5.568 398.05603 4.703 398.060822 6.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147010 PEPMASS=512.127 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=MCE-DRUG NAME=Cefetamet pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 INCHIAUX=DASYMCLQENWCJG-XUKDPADISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147010 SCANS=17286 57.069775 100.0 68.049332 14.867 125.004364 23.815001 126.011864 54.993999 127.019592 16.844999 144.022964 8.285 152.016449 8.133 156.022736 10.927 158.027176 33.009998 166.031036 39.870998 173.531723 7.737 182.026016 8.318 197.049164 11.537 END IONS BEGIN IONS TITLE=CCMSLIB00010147011 PEPMASS=512.127 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=MCE-DRUG NAME=Cefetamet pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 INCHIAUX=DASYMCLQENWCJG-XUKDPADISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147011 SCANS=17287 57.069756 94.666 60.044235 8.501 126.011925 32.369999 158.027054 43.025002 166.031219 9.668 173.519897 14.394 182.02655 9.828 197.049347 36.098999 209.01355 10.145 210.02095 34.960999 227.005066 8.705 241.039566 100.0 242.08577 10.941 398.05603 8.052 END IONS BEGIN IONS TITLE=CCMSLIB00010147012 PEPMASS=512.127 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=MCE-DRUG NAME=Cefetamet pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 INCHIAUX=DASYMCLQENWCJG-XUKDPADISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147012 SCANS=17288 57.069767 22.247 126.012009 5.436 149.716278 5.081 158.027252 13.358 173.516174 6.509 197.04895 6.665 210.021683 11.287 213.044418 7.447 241.040009 100.0 242.086212 9.938 272.096558 5.568 398.060822 6.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147013 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147013 SCANS=17289 42.033897 10.372 44.013187 0.612 44.049541 5.342 44.979412 1.752 54.033817 0.669 65.038574 5.508 66.033844 2.758 68.049454 2.055 70.028709 32.909 85.01062 1.084 87.055252 3.377 93.033524 0.746 97.039612 2.341 108.068146 1.321 111.044044 4.332 112.021416 1.921 112.039284 4.018 115.050194 35.230999 115.052261 0.557 115.086609 0.968 120.044426 6.03 121.028458 5.416 121.039627 2.92 143.074997 0.532 143.081497 100.0 143.084 0.615 148.035843 0.573 148.039322 37.846001 149.713928 1.317 149.716217 2.796 156.011337 8.175 158.027008 3.981 173.515335 1.582 173.518661 2.2 173.524307 2.84 173.533844 1.053 186.087402 15.067 290.11441 16.08 318.109253 1.166 END IONS BEGIN IONS TITLE=CCMSLIB00010147014 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147014 SCANS=17290 70.028519 2.952 108.068146 1.708 112.021194 1.335 112.039131 1.999 115.050056 9.492 143.081406 100.0 148.039291 48.949001 149.715683 1.644 156.011169 7.57 158.026917 4.137 173.515335 2.047 173.518661 2.846 173.523468 3.588 173.533844 1.362 186.087402 19.488001 290.11441 20.797001 318.109253 1.508 END IONS BEGIN IONS TITLE=CCMSLIB00010147015 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147015 SCANS=17291 70.028519 2.952 108.068146 1.708 112.021194 1.335 112.039131 1.999 115.050056 9.492 143.081482 100.0 148.039291 48.949001 156.011307 2.704 173.515335 2.047 173.533844 1.362 END IONS BEGIN IONS TITLE=CCMSLIB00010147016 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147016 SCANS=17292 143.081421 100.0 156.011261 7.951 158.027206 6.099 173.518661 4.716 186.087509 32.291 290.114685 26.535 318.109253 2.499 END IONS BEGIN IONS TITLE=CCMSLIB00010147017 PEPMASS=646.15 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=MCE-DRUG NAME=cefoperazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 INCHIAUX=GCFBRXLSHGKWDP-XCGNWRKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147017 SCANS=17293 143.081268 100.0 148.03949 1.985 149.715683 2.262 156.011078 10.419 158.026657 5.693 173.523468 4.939 186.08728 22.107 290.114197 28.624001 END IONS BEGIN IONS TITLE=CCMSLIB00010147018 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147018 SCANS=17294 41.038647 0.574 42.03392 16.712 43.054333 0.148 44.049591 2.111 45.033546 1.218 53.013519 0.088 53.038677 0.226 54.033932 0.285 55.041744 1.988 56.049568 0.981 58.065159 0.955 58.995087 0.262 68.0495 1.883 70.065109 21.799 70.067406 0.211 72.044395 0.114 80.049492 0.065 84.080765 4.314 85.052208 0.184 86.060089 0.111 86.09639 1.21 96.080833 0.102 107.060455 0.087 112.075752 0.086 114.074715 0.07 114.082634 0.085 114.085335 0.178 114.091347 100.0 114.096001 0.798 114.09951 1.368 114.101738 0.102 114.105537 0.988 114.109642 0.659 114.115128 0.247 134.047607 0.31 135.055389 0.406 138.001007 0.112 149.707352 0.177 149.710068 0.061 149.714249 0.243 149.717285 0.241 149.722961 0.214 159.055527 0.245 160.063354 0.123 163.086807 0.078 165.011917 0.207 166.019867 0.266 167.027695 0.115 173.524277 0.189 192.035522 0.192 193.043304 0.908 221.074707 2.59 308.143341 3.407 END IONS BEGIN IONS TITLE=CCMSLIB00010147019 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147019 SCANS=17295 41.038525 0.328 42.033794 3.533 45.033443 0.797 56.049614 0.276 58.06501 0.473 68.049362 0.492 70.06498 14.068 84.080658 4.987 85.052094 0.241 86.096283 1.673 114.091202 100.0 114.099594 2.095 114.105537 1.514 114.109642 1.009 114.115128 0.378 149.707352 0.272 149.722961 0.328 173.524521 0.289 193.043442 0.556 221.074722 1.912 308.143341 5.22 END IONS BEGIN IONS TITLE=CCMSLIB00010147020 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147020 SCANS=17296 41.038525 0.572 42.033794 6.152 45.033443 1.388 56.049614 0.48 58.06501 0.823 68.049362 0.857 70.064972 24.495001 84.08065 8.683 85.052094 0.42 86.096275 2.913 114.091278 100.0 114.099266 1.381 114.105843 1.164 114.109612 0.766 173.524811 0.503 193.043442 0.969 221.074707 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010147021 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147021 SCANS=17297 70.065056 1.019 84.08075 0.661 86.096359 0.228 114.091309 100.0 114.099327 1.477 114.109955 0.844 114.115532 0.337 173.523376 0.278 221.075089 1.754 END IONS BEGIN IONS TITLE=CCMSLIB00010147022 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147022 SCANS=17298 70.064751 0.197 84.080551 0.199 114.091057 100.0 114.099892 2.095 114.1054 1.514 114.109413 1.009 114.114792 0.378 149.707352 0.272 149.722961 0.328 173.525436 0.233 221.074402 1.912 308.143341 5.22 END IONS BEGIN IONS TITLE=CCMSLIB00010147023 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147023 SCANS=17299 41.038525 0.572 42.033798 6.152 45.033443 1.388 56.049614 0.48 58.06501 0.823 68.049362 0.857 70.06498 24.495001 84.080658 8.683 85.052094 0.42 86.096268 2.913 114.091286 100.0 114.099266 1.381 114.105843 1.164 114.109612 0.766 173.524811 0.503 193.043442 0.969 221.074707 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010147024 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147024 SCANS=17300 70.065056 1.019 84.08075 0.661 86.096359 0.228 114.091324 100.0 114.099358 1.477 114.109955 0.844 114.115532 0.337 173.523956 0.253 221.075089 1.754 END IONS BEGIN IONS TITLE=CCMSLIB00010147025 PEPMASS=308.143 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=MCE-DRUG NAME=Fabomotizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147025 SCANS=17301 70.064751 0.197 84.080551 0.199 114.091026 100.0 114.099892 2.095 114.1054 1.514 114.109413 1.009 114.114792 0.378 173.525177 0.233 221.074326 1.912 308.14328 5.22 END IONS BEGIN IONS TITLE=CCMSLIB00010147031 PEPMASS=560.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD318088 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1 INCHI=InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26) INCHIAUX=XXSSGBYXSKOLAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147031 SCANS=17307 42.033913 7.381 43.017948 1.039 60.044403 28.586 71.0364 1.826 79.021049 3.709 90.054703 28.913 108.065086 2.258 115.054276 1.063 117.021034 2.428 128.062241 1.177 149.715225 4.903 149.717896 2.225 152.06218 3.724 153.065491 1.211 165.070129 4.29 166.073532 2.305 166.078018 1.098 167.085709 14.184 168.089188 6.831 169.026154 1.238 170.040451 0.927 173.020035 1.51 173.515961 2.289 173.521393 3.39 173.524246 3.825 173.533997 1.613 193.02623 32.633999 194.021484 2.377 200.03093 52.966 211.619629 1.748 218.041779 1.498 220.037308 77.028 228.025986 3.36 238.047821 8.147 246.036499 1.023 248.032227 54.255001 278.949982 2.254 298.955872 2.981 306.944275 3.399 326.950439 100.0 434.009247 1.632 453.856537 2.069 END IONS BEGIN IONS TITLE=CCMSLIB00010147032 PEPMASS=560.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD318088 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1 INCHI=InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26) INCHIAUX=XXSSGBYXSKOLAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147032 SCANS=17308 60.044186 5.241 71.0364 1.826 79.021049 3.709 90.054588 28.913 108.065086 2.258 167.08551 7.883 168.089249 3.534 173.515961 2.289 173.521347 3.39 173.533997 1.613 200.031036 3.851 211.619629 1.748 220.037292 6.521 248.032349 54.255001 278.9505 2.074 298.955994 2.981 306.943939 2.582 326.950439 100.0 434.009247 1.632 453.856537 2.069 END IONS BEGIN IONS TITLE=CCMSLIB00010147033 PEPMASS=560.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD318088 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1 INCHI=InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26) INCHIAUX=XXSSGBYXSKOLAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147033 SCANS=17309 60.044411 4.68 79.021179 5.353 90.054878 2.811 167.085739 8.819 168.089706 5.1 173.516037 3.303 200.031036 5.558 220.037292 9.412 248.032349 78.307999 278.9505 2.993 298.955994 4.303 306.943939 3.727 326.950714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147034 PEPMASS=560.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD318088 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1 INCHI=InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26) INCHIAUX=XXSSGBYXSKOLAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147034 SCANS=17310 60.044117 5.099 90.054581 36.325001 108.065109 2.836 167.085342 5.876 173.515884 2.862 173.533997 2.026 326.950348 100.0 434.009247 2.051 END IONS BEGIN IONS TITLE=CCMSLIB00010147035 PEPMASS=560.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PD318088 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1 INCHI=InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26) INCHIAUX=XXSSGBYXSKOLAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147035 SCANS=17311 60.044098 5.241 71.0364 1.826 79.020836 2.287 90.054573 23.743999 108.065063 1.606 167.085449 7.883 168.088715 2.993 173.521347 3.39 211.619629 1.748 326.950348 100.0 453.856537 2.069 END IONS BEGIN IONS TITLE=CCMSLIB00010147036 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147036 SCANS=17312 42.033924 0.709 51.022991 5.364 53.038635 1.593 54.03389 0.579 64.018234 0.525 65.038605 4.391 66.046417 2.931 75.022797 0.584 77.038597 3.978 79.054253 1.121 80.049492 1.059 91.05423 3.113 92.0495 1.017 93.057327 16.215 93.069901 2.629 94.06514 3.342 95.049164 18.329 102.046455 0.706 103.054253 17.679001 104.049484 0.363 105.044746 2.413 105.05732 0.509 105.069893 0.343 110.060074 0.466 115.054207 0.55 117.057304 0.362 118.06514 2.472 119.049103 0.551 119.07299 2.856 120.080795 83.399002 120.083076 1.23 120.085838 0.804 120.089394 0.805 121.064812 1.136 122.03643 0.682 125.059692 0.443 128.04953 19.266001 129.045364 0.556 129.057312 0.833 132.080856 1.274 133.064774 0.351 134.023727 0.493 135.031815 0.561 146.047043 0.681 146.060181 14.386 148.087982 0.371 149.059723 1.364 149.107315 4.117 149.711975 0.593 149.71315 0.832 149.716568 2.019 150.055008 5.759 150.067947 0.647 152.070465 0.524 156.044464 80.820999 163.026871 0.709 164.083328 2.862 165.091202 2.695 173.520981 1.696 173.523849 1.982 173.526596 1.917 173.529114 1.472 179.106842 3.987 180.065659 1.505 181.049789 0.97 188.049667 0.387 205.076141 0.404 206.045135 60.803001 206.117599 0.685 263.081055 1.197 291.07724 2.761 291.113434 1.169 292.085419 0.698 313.191467 58.563 319.071869 3.193 320.079712 1.081 335.102844 100.0 647.286682 3.984 END IONS BEGIN IONS TITLE=CCMSLIB00010147037 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147037 SCANS=17313 75.022797 0.584 91.054214 1.544 93.057076 0.877 93.070038 0.78 94.065224 0.879 95.049095 1.247 103.054283 3.404 118.065125 1.11 119.049103 0.551 119.07299 0.567 120.080688 51.994999 120.089394 0.805 122.03643 0.682 128.04953 19.266001 129.045364 0.556 135.032303 0.561 146.047043 0.681 146.060181 14.386 149.107208 2.725 150.055023 5.759 150.067947 0.647 156.044464 80.820999 163.026871 0.709 164.083374 2.035 165.091171 2.695 173.520676 1.696 173.526428 1.917 173.529114 1.472 179.106827 3.987 180.065659 1.505 181.049789 0.97 206.045135 60.803001 206.117599 0.685 263.081055 1.197 291.07724 2.761 291.113434 1.169 292.085419 0.698 313.191528 58.563 319.071899 3.193 320.079712 1.081 335.102875 100.0 647.286682 3.984 END IONS BEGIN IONS TITLE=CCMSLIB00010147038 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147038 SCANS=17314 75.022797 0.722 91.054214 1.91 93.057076 1.086 93.070038 0.965 94.065224 1.087 95.049095 1.543 103.054283 4.212 118.065125 1.373 119.049103 0.681 119.07299 0.701 120.080872 47.471001 122.03643 0.844 128.04953 23.837999 129.045364 0.688 135.032303 0.695 146.047043 0.842 146.060181 17.799999 149.10701 1.028 150.055023 7.126 150.067947 0.801 156.044464 100.0 163.026871 0.878 164.083374 2.518 165.091324 3.334 173.526428 2.372 179.107025 2.182 180.06575 1.862 181.049789 1.201 206.045135 75.232002 206.117599 0.847 263.081055 1.481 291.07724 3.416 291.113434 1.446 292.085419 0.863 319.071899 3.951 320.079712 1.338 335.102661 21.625 END IONS BEGIN IONS TITLE=CCMSLIB00010147039 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147039 SCANS=17315 120.080559 51.994999 120.089394 0.805 149.107269 2.725 156.044403 1.664 165.090988 2.109 173.529114 1.472 179.106735 3.987 180.065475 0.814 206.045456 1.47 313.191589 40.918999 335.102936 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147040 PEPMASS=647.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tariquidar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1 INCHI=InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) INCHIAUX=LGGHDPFKSSRQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147040 SCANS=17316 120.080666 12.228 173.520676 2.896 313.191467 100.0 335.102844 55.700001 647.286682 6.804 END IONS BEGIN IONS TITLE=CCMSLIB00010147041 PEPMASS=279.105 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=MCE-DRUG NAME=Gualenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147041 SCANS=17317 41.038605 0.211 42.023277 0.051 45.779114 0.163 49.534515 0.196 50.015121 0.184 51.022923 0.387 53.038548 0.089 55.054192 0.316 63.022842 0.246 65.038506 0.162 67.054123 0.073 74.014984 0.425 75.022804 0.258 76.030663 0.429 77.03846 0.698 78.046265 0.428 79.054054 0.104 86.014961 0.124 87.022812 0.428 89.038429 0.246 91.054108 0.626 95.049011 0.571 98.015015 0.683 99.022812 0.252 100.030624 0.195 102.046272 0.903 103.054108 0.118 105.044594 0.107 105.069763 0.337 110.015015 0.235 111.022781 0.374 113.038437 0.245 115.054123 3.058 116.06192 0.131 117.069763 0.117 119.049088 0.061 122.014977 0.26 123.022797 0.186 124.030632 0.161 125.038452 0.227 126.046234 1.617 127.054062 0.945 128.061905 6.398 128.064362 0.105 129.069748 2.489 131.085281 0.063 134.014923 0.048 137.038483 0.121 139.054123 0.993 140.061951 0.709 141.069763 7.108 141.072556 0.063 142.073105 0.079 142.077621 4.089 143.085434 2.179 145.064651 1.658 149.038467 0.111 149.710846 0.048 149.714981 0.19 149.716949 0.183 149.718506 0.047 150.04631 2.052 151.054092 2.104 152.05246 0.051 152.054779 0.134 152.061859 25.690001 152.064789 0.319 152.068954 0.208 152.071167 0.074 153.060165 0.053 153.062271 0.18 153.065201 0.117 153.069687 35.889999 153.072723 0.569 153.076416 0.342 153.079147 0.084 154.073059 0.067 154.077545 1.969 155.060181 0.93 155.078857 0.137 155.085342 16.117001 155.088287 0.127 155.09227 0.105 156.088577 0.078 156.093231 0.376 157.101074 0.118 161.038437 0.392 162.046249 0.417 163.054077 2.503 164.057602 0.065 164.061935 1.893 165.061447 0.051 165.069794 9.231 165.077881 0.058 166.073135 0.223 166.077621 1.371 167.076981 0.082 167.080902 0.079 167.085434 18.014999 167.088699 0.244 167.091904 0.134 168.057098 0.048 168.07991 0.066 168.084885 0.162 168.088791 0.203 168.093277 34.119999 168.096542 0.222 168.101105 0.237 168.104141 0.085 169.064682 0.94 169.10112 0.125 173.096268 0.117 173.523468 0.117 173.525833 0.092 179.060287 0.172 181.101089 0.568 182.10907 0.581 183.078796 0.156 183.104385 0.182 183.107208 0.529 183.109268 0.23 183.112366 0.068 183.11673 74.472 183.124146 0.325 183.126389 0.504 183.129074 0.157 183.131866 0.129 183.134445 0.06 183.146851 0.176 183.154831 0.197 184.083725 0.051 197.132431 1.822 198.096939 0.221 198.098999 0.045 198.106277 0.161 198.120102 0.093 198.123352 0.13 198.126205 0.153 198.129395 0.707 198.131592 0.515 198.140198 100.0 198.148895 0.39 198.151047 0.587 198.154175 0.308 198.157272 0.101 198.166107 0.044 198.17218 0.045 198.178925 0.06 198.183121 0.254 198.195099 0.104 228.055893 0.054 264.076752 0.804 279.101257 0.248 279.104462 2.455 END IONS BEGIN IONS TITLE=CCMSLIB00010147042 PEPMASS=279.105 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=MCE-DRUG NAME=Gualenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147042 SCANS=17318 128.06192 0.256 129.070007 0.253 141.069687 1.047 142.077545 1.467 143.085297 1.087 153.069565 3.042 155.08519 10.011 167.085373 0.982 168.093124 12.134 173.096268 0.3 173.524277 0.268 181.100311 0.308 183.078796 0.398 183.116684 72.984001 183.146851 0.449 183.154831 0.503 197.132263 1.638 198.096939 0.564 198.106567 0.412 198.140137 100.0 198.183121 0.65 198.195099 0.265 264.076569 0.483 279.101257 0.634 279.104462 6.28 END IONS BEGIN IONS TITLE=CCMSLIB00010147043 PEPMASS=279.105 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=MCE-DRUG NAME=Gualenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147043 SCANS=17319 128.06192 0.351 129.070007 0.347 141.069687 1.434 142.077545 2.01 143.085297 1.49 153.069565 4.169 155.08519 13.716 167.085373 1.346 168.093124 16.625999 173.524277 0.368 181.100311 0.422 183.078796 0.546 183.116669 100.0 183.146851 0.616 183.154831 0.689 197.132263 2.245 198.140137 10.043 END IONS BEGIN IONS TITLE=CCMSLIB00010147044 PEPMASS=279.105 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=MCE-DRUG NAME=Gualenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147044 SCANS=17320 155.085144 0.452 173.095947 0.305 183.116806 9.361 198.140121 100.0 198.182831 0.651 198.195099 0.27 264.076569 0.491 279.101257 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010147045 PEPMASS=279.105 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=MCE-DRUG NAME=Gualenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147045 SCANS=17321 173.096603 0.285 183.117035 1.067 198.096939 0.564 198.106567 0.412 198.140167 100.0 198.183395 0.65 279.104462 6.28 END IONS BEGIN IONS TITLE=CCMSLIB00010147046 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147046 SCANS=17322 41.038425 3.418 41.040504 0.157 42.033672 0.196 43.05405 2.811 43.057312 0.087 44.049286 6.857 44.051636 0.315 44.053963 0.062 45.057106 1.026 51.004051 0.225 51.022888 0.162 53.001907 0.177 53.038567 0.025 54.009693 0.109 55.017551 0.119 55.053932 0.634 57.013435 0.859 57.065926 0.131 57.069561 13.571 57.072998 0.472 57.076275 0.137 58.016781 0.069 58.064796 4.544 58.068375 0.129 59.072632 0.233 60.076382 0.362 60.08041 45.737999 60.084064 1.636 60.087662 0.454 60.089691 0.201 60.091755 0.114 60.093845 0.069 62.014996 0.023 63.022816 0.196 64.026154 0.039 69.069534 0.204 71.080086 0.228 71.085144 3.267 71.089844 0.075 71.092186 0.086 72.080444 0.48 74.014992 0.03 75.003929 0.261 75.022751 0.04 76.007309 0.024 77.019585 0.166 77.038414 0.167 78.023056 0.023 78.041779 0.048 81.013351 0.378 82.01667 0.057 83.028992 0.099 83.085068 0.063 84.055229 0.204 85.100739 0.88 87.022888 0.025 95.049004 0.145 96.036797 0.032 96.052368 0.033 101.019585 1.106 102.022926 0.175 105.044617 0.035 107.028992 1.017 108.032341 0.217 126.046158 0.066 127.035164 5.613 127.03756 0.081 127.040649 0.054 127.049553 0.04 127.054001 0.053 128.038544 1.478 128.041092 0.027 128.057388 0.038 128.143036 0.031 133.044479 0.026 139.035309 0.049 142.159058 0.359 145.064651 0.03 146.052505 0.085 147.055847 0.034 147.060303 0.145 148.063599 0.082 149.712708 0.039 149.715164 0.138 149.717606 0.08 151.035217 0.208 152.038574 0.093 152.043091 0.19 153.046371 0.068 165.046432 0.045 165.050873 0.065 166.054413 0.094 167.058197 0.023 167.06662 4.14 168.069977 2.274 173.523193 0.059 173.526657 0.052 183.123672 0.047 224.095367 0.071 238.140549 0.172 239.118164 0.051 239.144012 0.574 239.169678 0.045 245.671326 0.311 275.650116 0.048 284.168121 0.182 284.235291 0.201 284.256683 0.623 284.273651 0.497 284.33136 100.0 284.390045 0.442 284.406342 0.596 284.427338 0.261 284.448151 0.135 285.335754 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010147047 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147047 SCANS=17323 41.038425 3.418 41.040504 0.157 42.033672 0.196 43.05405 2.811 43.057312 0.087 44.049286 6.857 44.051636 0.315 44.053963 0.062 45.057106 1.026 53.001907 0.177 54.009693 0.109 55.017551 0.119 55.053932 0.634 57.065926 0.131 57.069561 13.571 57.072998 0.472 57.076275 0.137 58.064796 4.544 58.068375 0.129 59.072632 0.233 60.076382 0.362 60.08041 45.737999 60.084064 1.636 60.087662 0.454 60.089691 0.201 60.091755 0.114 60.093845 0.069 69.069534 0.204 71.080086 0.228 71.085144 3.267 71.089844 0.075 71.092186 0.086 72.080444 0.48 83.085068 0.063 84.055229 0.204 85.100739 0.88 127.034988 0.994 128.038406 0.208 142.159058 0.359 147.060242 0.08 149.714798 0.138 167.066635 0.931 168.069992 0.479 173.5224 0.059 173.526657 0.052 183.123672 0.047 224.095367 0.071 238.140549 0.172 239.118164 0.051 239.144012 0.574 239.169678 0.045 245.671326 0.311 275.650116 0.048 284.168121 0.182 284.235291 0.201 284.256683 0.623 284.273651 0.497 284.33136 100.0 284.390045 0.442 284.406342 0.596 284.427338 0.261 284.448151 0.135 285.335754 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010147048 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147048 SCANS=17324 41.038425 7.472 41.040504 0.342 42.033672 0.429 43.05405 6.147 43.057312 0.191 44.049286 14.991 44.051636 0.69 44.053963 0.136 45.057106 2.243 53.001907 0.386 54.009693 0.239 55.017551 0.259 55.053932 1.386 57.065926 0.287 57.069557 29.67 57.072998 1.032 57.076275 0.299 58.064796 9.935 58.068375 0.283 59.072632 0.511 60.076382 0.791 60.080406 100.0 60.084064 3.577 60.087662 0.994 60.089691 0.439 60.091755 0.249 60.093845 0.152 69.069534 0.445 71.085121 7.143 71.089844 0.164 71.092186 0.187 72.080376 1.049 83.085068 0.137 84.055229 0.446 85.100739 1.924 127.034988 2.172 128.038406 0.455 142.158936 0.164 147.060242 0.175 167.066376 1.829 168.069839 1.046 224.095367 0.156 284.331451 7.088 END IONS BEGIN IONS TITLE=CCMSLIB00010147049 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147049 SCANS=17325 57.069878 0.107 60.08073 0.386 71.080086 0.228 71.085342 0.385 72.080681 0.125 142.159088 0.359 149.714798 0.138 167.066864 0.931 168.070724 0.107 173.5224 0.059 173.526657 0.052 183.123672 0.047 238.140549 0.172 239.118164 0.051 239.144012 0.574 239.169678 0.045 245.671326 0.311 275.650116 0.048 284.168121 0.182 284.235291 0.201 284.256683 0.623 284.273651 0.497 284.331329 100.0 284.390045 0.442 284.406342 0.596 284.427338 0.261 284.448151 0.135 285.335754 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010147050 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147050 SCANS=17326 41.038429 7.472 41.040531 0.342 41.041451 0.239 42.033676 0.429 43.054054 6.147 43.057312 0.191 44.049294 14.991 44.051636 0.659 44.052677 0.446 44.053963 0.136 45.057102 2.243 53.001915 0.368 54.009731 0.224 55.017548 0.178 55.053951 1.386 57.065929 0.27 57.069569 29.67 57.072994 1.032 57.074577 0.833 57.076263 0.288 58.064804 9.935 58.068398 0.277 58.069984 0.223 59.072659 0.486 60.080418 100.0 60.084061 3.52 60.085804 2.826 60.087643 0.966 60.089691 0.439 60.091801 0.249 69.069511 0.445 71.085136 6.692 71.089851 0.152 71.092232 0.153 72.080399 1.049 84.055267 0.446 85.100769 1.924 127.035011 2.172 128.038483 0.455 142.159164 0.164 167.066437 1.801 168.069839 1.046 284.331482 7.045 END IONS BEGIN IONS TITLE=CCMSLIB00010147051 PEPMASS=284.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=cetrimonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)C INCHI=InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 INCHIAUX=RLGQACBPNDBWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147051 SCANS=17327 57.069878 0.107 60.08073 0.386 71.080086 0.228 71.085342 0.385 72.080681 0.125 142.159088 0.359 149.714798 0.138 167.066864 0.931 168.070724 0.107 173.5224 0.059 183.123672 0.047 238.140549 0.172 239.118164 0.051 239.144012 0.574 239.169678 0.045 245.671326 0.311 275.650116 0.048 284.168121 0.182 284.235291 0.201 284.256683 0.623 284.273651 0.497 284.33136 100.0 284.390045 0.442 284.406342 0.596 284.427338 0.261 284.448151 0.135 285.335754 0.054 END IONS BEGIN IONS TITLE=CCMSLIB00010147052 PEPMASS=453.208 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=MCE-DRUG NAME=FLUOCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-VSXGLTOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147052 SCANS=17328 43.017677 4.066 51.0229 2.782 55.017536 5.994 55.053947 7.026 59.048874 14.307 65.03846 5.153 67.05397 2.247 69.033112 6.894 71.08535 3.736 72.080437 25.882999 77.038452 2.82 78.046265 2.573 79.053741 5.314 81.069641 2.883 84.055298 8.02 91.054024 15.576 93.069572 10.768 95.048882 8.968 95.085159 3.131 97.028145 2.571 102.046272 1.274 103.053963 2.269 104.061905 3.73 105.044487 1.564 105.069504 14.36 107.048668 2.35 107.085129 8.382 109.064346 6.799 115.053841 3.09 117.069534 7.872 119.085258 48.780998 120.0886 5.143 121.064476 100.0 127.035233 7.131 128.061829 2.984 129.069595 5.082 131.085495 4.725 133.064499 7.583 135.080124 14.146 137.059357 2.94 137.075684 4.891 139.055115 5.565 141.069473 4.013 142.158768 33.952 143.085342 4.554 143.16185 4.33 145.064484 16.000999 147.080093 8.683 149.076248 2.669 149.693863 1.22 149.701111 1.825 149.705032 3.368 149.709015 3.745 149.712936 5.759 149.716766 6.853 149.720627 5.362 149.725098 3.556 149.729034 2.806 149.733032 1.875 149.740189 1.23 151.074722 3.142 152.043106 1.156 153.070923 2.247 155.069992 4.747 155.085022 2.69 157.06488 2.878 158.072372 3.872 159.080093 12.876 165.070312 4.89 167.066559 26.285999 167.084015 2.654 168.069839 3.614 169.064682 5.027 171.080261 15.312 173.09668 2.537 173.518356 3.989 173.521179 4.375 173.523682 4.601 173.526581 2.336 173.530853 3.265 177.07048 4.21 178.077209 2.393 179.070404 2.075 179.085342 4.411 180.093613 2.797 181.06543 4.263 181.100967 3.267 182.073105 2.695 183.080627 4.315 183.124146 1.157 185.059845 7.284 185.0961 3.297 187.074814 3.276 189.071259 3.527 190.077118 2.711 191.085754 3.894 192.093231 4.76 193.101318 4.483 195.080505 5.489 195.116394 4.892 196.088303 5.126 197.095917 8.279 202.077713 1.895 203.08522 3.518 204.09346 3.381 205.06543 2.594 205.101013 5.22 207.080032 2.692 207.116547 1.775 208.088089 9.628 209.095917 6.772 210.103592 1.601 211.111664 7.765 212.11972 3.589 213.127563 2.823 215.08548 3.084 216.092865 2.281 217.100937 2.887 219.080246 2.432 219.117081 2.302 220.088318 3.038 221.096268 6.839 222.103912 7.612 223.074417 2.198 223.111771 14.06 225.127182 2.396 231.080566 3.653 231.116547 2.86 232.088654 3.306 233.096405 4.84 233.132446 3.011 234.103973 5.422 235.11174 10.81 237.12709 5.856 238.098557 4.114 238.140015 6.438 239.106567 9.731 241.083359 1.823 241.122147 7.592 242.072495 2.149 243.11705 3.134 245.096359 3.833 245.132584 1.312 245.671143 34.012001 246.103867 7.901 246.172806 14.253 247.111313 4.006 248.119949 3.296 249.127228 5.49 251.106476 5.299 251.141602 3.031 253.122101 23.888 253.656158 6.012 258.10379 5.497 259.111176 3.544 261.091644 3.051 261.127167 11.118 263.106354 3.576 263.142639 5.311 265.122528 3.042 273.127838 7.498 277.12262 9.143 279.138123 12.292 281.154785 2.267 289.124634 3.25 291.138031 14.099 293.118927 2.991 295.132751 6.384 299.144653 2.946 301.122803 5.591 307.133453 4.174 309.148254 8.263 319.133148 16.718 324.274994 1.186 329.156738 2.121 337.143311 29.601 339.138824 3.63 349.179077 1.857 355.153687 11.563 357.149109 6.498 375.159943 5.548 413.196289 17.892 415.194122 3.23 433.203491 9.541 453.208374 10.59 END IONS BEGIN IONS TITLE=CCMSLIB00010147053 PEPMASS=453.208 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=MCE-DRUG NAME=FLUOCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-VSXGLTOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147053 SCANS=17329 43.017677 4.066 55.017536 5.994 55.053947 7.026 59.048874 14.307 67.05397 2.247 69.033112 6.894 71.08532 3.736 72.080391 25.882999 79.053741 5.314 81.069641 2.883 84.055229 8.02 91.053886 15.576 93.069572 10.768 95.048744 8.968 95.085159 3.131 97.028145 2.571 103.053894 2.254 105.069504 14.36 107.048668 2.35 107.085129 8.382 109.064346 6.799 115.053841 3.09 117.069504 7.872 119.085159 48.780998 120.088516 5.143 121.064453 100.0 127.035294 6.831 128.061722 2.984 129.069595 5.082 131.085495 4.725 133.064499 7.583 135.080124 14.146 137.059357 2.94 137.075684 4.891 139.055115 5.565 141.069473 4.013 142.158737 33.952 143.085342 4.554 143.16185 4.33 145.064484 16.000999 147.080093 8.683 149.076248 2.669 149.712112 3.364 151.074722 3.142 153.070923 2.247 155.069992 4.747 155.085022 2.69 157.06488 2.878 158.072372 3.872 159.080093 12.876 165.070312 4.89 167.066528 26.285999 167.084015 2.654 168.069809 3.614 169.064682 5.027 171.080261 15.312 173.09668 2.537 173.518356 3.989 173.52092 4.375 173.530853 3.265 177.07048 4.21 178.077209 2.393 179.070404 2.075 179.085342 4.411 180.093613 2.797 181.06543 4.263 181.100967 3.267 182.073105 2.695 183.080627 4.315 185.059845 7.284 185.0961 3.297 187.074814 3.276 189.071259 3.527 190.077118 2.711 191.085846 3.894 192.093323 2.669 193.101318 4.483 195.080597 5.489 195.116394 4.892 196.088303 5.126 197.095917 8.279 203.08519 3.518 204.09346 3.381 205.065887 2.594 205.101013 5.22 207.080032 2.692 208.088089 9.628 209.095917 6.772 211.111664 7.765 212.11972 3.589 213.127563 2.823 215.085419 3.084 216.092865 2.281 217.100937 2.887 219.080109 2.432 219.117081 2.302 220.088181 3.038 221.096268 6.839 222.103912 7.612 223.074417 2.198 223.111771 14.06 225.126999 2.396 231.080582 3.653 231.116547 2.86 232.088654 3.306 233.096405 4.84 233.132446 3.011 234.103973 5.422 235.111755 10.81 237.12709 5.856 238.14006 6.438 239.106567 9.731 241.083359 1.823 241.122147 7.592 243.11705 3.134 245.096741 3.18 245.671173 34.012001 246.103912 7.901 246.172806 14.253 247.111145 4.006 248.119949 3.296 249.127228 5.49 251.106522 5.299 251.141602 3.031 253.122147 23.888 253.656158 6.012 258.10379 5.497 259.111084 3.544 261.091644 3.051 261.127167 11.118 263.106354 3.576 263.142639 5.311 265.122528 3.042 273.127838 7.498 277.12262 9.143 279.138123 12.292 281.154785 2.267 289.124634 3.25 291.138031 14.099 293.118927 2.991 295.132751 6.384 299.144653 2.946 301.122803 5.591 307.133453 4.174 309.148254 8.263 319.133209 16.718 329.156738 2.121 337.143402 29.601 339.138824 3.63 349.179077 1.857 355.153687 11.563 357.149109 6.498 375.159943 5.548 413.196289 17.892 415.194122 3.23 433.203491 9.541 453.208374 10.59 END IONS BEGIN IONS TITLE=CCMSLIB00010147054 PEPMASS=453.208 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=MCE-DRUG NAME=FLUOCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-VSXGLTOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147054 SCANS=17330 43.017677 4.066 55.017536 5.994 55.053947 7.026 59.048882 14.307 67.05397 2.247 69.033112 6.894 71.08532 3.736 72.080391 25.882999 79.053741 5.314 81.069641 2.883 84.055229 8.02 91.053886 15.576 93.069572 10.768 95.048744 8.968 95.085159 3.131 97.027878 2.571 103.053894 2.254 105.069504 14.36 107.048668 2.35 107.085129 8.382 109.064346 6.799 115.053841 3.09 117.069504 7.872 119.085213 26.829 121.064453 100.0 127.035294 6.831 128.061722 2.984 129.069595 5.082 131.085495 4.725 133.064392 7.583 135.080139 12.164 137.059036 2.94 137.075684 4.891 139.055115 5.565 141.069473 4.013 142.158691 15.92 143.085342 4.554 145.064484 16.000999 147.080048 8.683 149.076248 2.669 153.070923 2.247 155.085022 2.69 157.06488 2.878 158.072372 3.872 159.080063 12.876 165.070312 4.89 167.066467 26.285999 167.084015 2.654 168.069809 3.614 169.064682 5.027 171.080246 15.312 173.09668 2.537 173.52092 4.375 177.07048 4.21 178.077209 2.393 179.085342 4.411 180.093613 2.797 181.06543 4.263 181.100967 3.267 182.073105 2.695 183.080627 4.315 185.059708 7.284 185.0961 3.297 187.074829 3.276 189.071259 3.527 190.077118 2.711 191.085846 3.894 192.093323 2.669 193.101318 4.483 195.080444 5.489 195.116394 4.892 196.088303 5.126 197.095856 8.279 203.08519 3.518 204.09346 3.381 205.065887 2.594 205.101013 5.22 207.080032 2.692 208.088089 9.628 209.096054 6.772 211.111786 7.765 212.11972 3.589 213.127167 2.823 215.085419 3.084 216.092865 2.281 217.100937 2.887 219.080109 2.432 219.117081 2.302 220.088181 3.038 221.096268 6.839 222.103912 7.612 223.111572 9.49 225.126892 2.396 231.080582 3.653 231.116547 2.86 232.088654 3.306 233.096405 4.84 233.132446 3.011 234.103973 5.422 235.111847 10.81 237.127182 3.478 238.14006 6.438 243.11705 3.134 245.096741 3.18 246.103912 7.901 247.111816 4.006 248.119949 3.296 249.127151 4.451 251.105942 2.912 253.123215 2.473 258.10379 5.497 259.112122 3.544 261.091644 3.051 261.12735 5.726 273.127289 3.358 END IONS BEGIN IONS TITLE=CCMSLIB00010147055 PEPMASS=453.208 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=MCE-DRUG NAME=FLUOCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-VSXGLTOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147055 SCANS=17331 59.048862 10.178 119.085106 100.0 120.08847 11.187 121.064331 49.646 135.080017 25.931999 142.158783 34.387001 147.080185 6.269 171.080307 6.289 173.518356 8.675 223.111557 21.568001 235.111954 7.689 237.126663 7.792 239.106323 8.845 241.121643 7.972 245.671082 73.974998 246.172592 30.999001 249.126434 8.036 251.106445 8.484 253.122055 41.834999 253.655792 13.076 261.127197 16.274 263.105804 6.081 263.142548 6.863 265.122711 6.087 273.128387 9.2 277.122192 16.948 279.138245 18.513 291.137878 25.535999 295.132019 7.571 301.122314 12.16 309.148285 13.559 319.132996 36.361 337.14328 64.380997 339.137909 7.25 355.153351 25.15 357.148865 14.133 375.159119 12.066 413.195923 38.915001 415.19577 6.706 433.203491 20.750999 453.208374 23.033001 END IONS BEGIN IONS TITLE=CCMSLIB00010147056 PEPMASS=453.208 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=MCE-DRUG NAME=FLUOCINOLONE ACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-VSXGLTOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147056 SCANS=17332 59.048862 12.999 97.028458 4.519 119.085175 100.0 120.088577 7.048 121.064507 90.566002 133.064682 8.53 135.080185 29.0 137.059708 5.385 142.158737 69.599998 143.16185 8.877 147.080109 12.272 149.712112 6.897 151.074722 6.442 155.069992 9.732 159.080215 7.452 167.066833 11.407 171.080261 8.147 173.530853 6.693 179.070404 4.254 185.060196 5.71 187.074799 4.608 195.081039 3.972 197.09613 4.371 209.095627 6.706 211.111435 8.19 213.128128 4.149 221.096268 4.957 223.074417 4.506 223.112045 28.823 225.127136 4.069 235.111481 13.26 237.127304 12.005 239.106659 19.948 241.083359 3.737 241.122391 15.563 245.671295 54.631001 246.173111 21.306 247.110046 4.974 249.127823 11.254 251.106888 10.862 251.141602 6.213 253.122116 48.970001 253.656601 10.031 259.109894 6.217 261.127075 22.791 263.106781 7.331 263.14267 10.888 265.122345 6.236 273.127747 15.37 277.122986 18.743 279.138062 25.197001 281.154785 4.648 289.124634 6.662 291.138184 28.903 293.118927 6.132 295.133148 13.087 299.144653 6.04 301.123291 11.305 307.133453 8.557 309.148254 16.940001 319.133484 28.466999 329.156738 4.348 337.143524 50.789001 339.139648 7.442 349.179077 3.807 355.154053 22.870001 357.149506 7.541 375.161469 6.211 413.197052 17.458 415.192566 6.621 433.203461 5.895 END IONS BEGIN IONS TITLE=CCMSLIB00010147057 PEPMASS=490.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nirogacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 INCHIAUX=VFCRKLWBYMDAED-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147057 SCANS=17333 41.038605 9.802 42.033852 0.545 43.054245 14.852 44.04948 0.313 53.00211 0.279 53.013401 0.195 53.038532 0.821 55.054153 26.108999 56.049404 0.458 57.013416 0.307 57.057243 4.831 70.065125 0.147 71.085396 9.238 72.077583 0.119 72.080612 55.886002 72.083878 0.513 72.087837 0.588 75.003952 0.107 81.013329 0.12 84.055458 3.262 86.096298 0.484 99.091553 0.345 101.019569 0.491 107.028992 0.317 126.046104 0.128 127.035187 9.544 127.086494 0.498 139.035141 0.128 142.133011 0.575 142.150406 0.312 142.158905 100.0 142.161331 1.105 142.164001 0.787 142.167374 0.163 142.169998 0.746 142.185028 0.648 146.052521 0.162 147.060318 0.327 149.71286 0.362 149.715744 0.621 149.71875 0.481 149.72197 0.174 149.725723 0.119 151.035248 0.299 152.042999 0.47 165.050812 0.275 166.097412 0.125 167.066635 11.251 173.521713 0.227 173.523682 0.48 173.526382 0.348 173.528717 0.42 197.164688 2.0 198.167999 0.628 225.207443 2.654 238.140152 7.184 349.183044 4.741 490.334198 10.449 END IONS BEGIN IONS TITLE=CCMSLIB00010147058 PEPMASS=490.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nirogacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 INCHIAUX=VFCRKLWBYMDAED-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147058 SCANS=17334 41.038563 0.412 43.054226 0.679 53.00211 0.279 55.054119 8.209 57.057224 0.57 71.085342 4.569 72.080566 45.271 72.08477 0.513 72.087837 0.588 84.055466 3.262 86.096291 0.296 127.086647 0.274 142.133011 0.575 142.158875 100.0 142.170135 0.746 142.185028 0.648 167.066635 8.271 173.529129 0.42 197.164749 0.975 198.167953 0.628 225.207489 2.654 238.140259 5.556 349.183075 4.741 490.334198 10.449 END IONS BEGIN IONS TITLE=CCMSLIB00010147059 PEPMASS=490.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nirogacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 INCHIAUX=VFCRKLWBYMDAED-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147059 SCANS=17335 41.038563 0.911 43.054226 1.499 53.00211 0.617 55.054111 18.132999 57.057224 1.258 71.085335 10.092 72.080551 100.0 72.08477 1.134 72.087837 1.3 72.089813 0.852 84.05545 7.205 86.096291 0.653 127.086647 0.605 142.158875 61.863998 167.066635 18.27 173.530136 0.771 197.164673 1.144 198.168152 0.617 238.140259 10.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147060 PEPMASS=490.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nirogacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 INCHIAUX=VFCRKLWBYMDAED-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147060 SCANS=17336 55.054245 0.465 71.085419 0.537 72.080704 7.293 84.055504 1.562 142.133011 0.575 142.159058 100.0 142.185516 0.648 173.528564 0.42 197.165054 0.9 198.168228 0.628 225.207779 2.654 238.140381 5.556 349.183289 4.741 490.334015 1.385 END IONS BEGIN IONS TITLE=CCMSLIB00010147061 PEPMASS=490.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nirogacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1 INCHIAUX=VFCRKLWBYMDAED-REWPJTCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147061 SCANS=17337 72.080399 1.529 142.158508 100.0 142.170135 1.423 142.184418 1.001 173.528824 0.689 197.164505 1.859 198.167557 1.119 225.207092 3.603 238.139542 1.634 349.1828 7.846 490.334229 19.926001 END IONS BEGIN IONS TITLE=CCMSLIB00010147062 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147062 SCANS=17338 41.038624 0.239 42.033863 0.434 44.049438 0.686 51.022926 0.395 53.038582 0.409 54.033825 0.316 55.017765 2.558 55.054165 1.403 56.049377 1.055 58.028633 0.232 58.065014 0.62 62.300545 0.232 63.022873 0.378 65.038513 0.888 67.041611 0.206 67.0541 1.728 68.049362 0.53 69.069725 0.341 70.064926 2.5 77.038521 0.888 78.046356 0.22 79.054108 2.154 80.049362 1.042 80.061974 0.292 81.057228 0.869 81.069725 1.066 82.065018 0.849 84.080544 2.756 89.038483 0.893 90.046303 0.457 91.054115 3.026 92.049416 0.36 93.057205 0.336 93.069733 1.397 94.065018 1.106 95.049034 1.822 95.072823 0.427 95.085419 0.875 96.080658 8.465 98.059822 2.838 98.096245 2.245 102.046326 0.259 103.054115 0.472 104.049362 0.153 105.04464 0.202 105.05722 0.305 105.06974 0.681 106.065018 0.923 107.072868 0.35 107.08535 0.568 108.080666 1.138 109.064766 0.109 109.088516 0.169 109.101074 0.285 110.059929 0.19 110.096298 11.485 110.098351 0.158 112.0755 3.183 114.091446 0.22 115.054138 2.159 116.061974 0.354 117.057198 1.026 117.06971 0.322 118.065018 1.302 119.072876 0.424 119.085297 0.464 120.044258 0.189 120.080666 3.056 121.088432 0.291 122.096321 2.444 123.104103 0.207 124.111855 0.707 128.061905 0.31 129.069763 0.139 130.065018 0.48 131.072861 0.187 131.085434 0.469 132.080688 1.946 133.088547 0.833 133.101105 0.302 134.096298 1.925 135.104172 0.362 136.075974 0.268 136.111954 2.034 138.091156 0.34 138.127457 0.977 146.096268 0.608 147.104141 1.22 147.116669 0.125 148.075607 1.295 148.105133 0.151 148.111969 32.147999 148.114883 0.198 148.118393 0.251 149.119858 0.644 149.713821 0.178 149.7164 0.268 150.091217 1.131 150.12767 13.751 152.061966 0.204 152.10672 0.248 152.143326 1.204 154.064987 0.182 156.080643 0.131 158.096466 0.121 160.111877 0.409 162.091263 0.637 162.127533 1.015 164.106979 0.384 166.122269 0.467 172.11171 0.216 173.520386 0.304 173.52356 0.22 174.127823 0.326 175.135757 0.166 176.107056 8.686 176.143433 3.003 178.122696 0.273 178.159027 0.099 188.143341 0.328 190.122711 1.105 190.159042 0.445 204.138657 0.448 218.154037 0.893 220.169785 0.534 229.16983 0.302 231.18544 0.335 232.16983 0.353 247.180725 4.118 249.135651 0.674 249.196136 100.0 249.243149 0.426 249.257202 0.747 249.274597 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010147063 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147063 SCANS=17339 41.038609 0.225 42.033802 0.242 44.049423 0.686 55.017715 2.558 55.0541 1.403 56.049355 1.055 58.028633 0.232 58.065014 0.62 62.300545 0.232 67.054024 1.728 68.04924 0.426 69.069687 0.341 70.064926 2.5 79.053978 1.422 80.049171 0.405 81.057213 0.24 81.069687 1.066 82.064995 0.849 84.080544 2.756 91.053993 1.264 93.069664 1.397 94.064941 0.686 95.048798 0.365 95.072708 0.253 95.085381 0.875 96.080528 3.743 98.059822 2.838 98.096245 2.245 105.069695 0.681 106.064903 0.431 107.072899 0.208 107.08535 0.568 108.080658 1.138 110.096214 4.523 112.0755 3.183 114.091446 0.22 117.06971 0.322 118.065056 0.287 119.085243 0.464 120.080574 2.372 121.088394 0.291 122.096298 2.444 123.104103 0.207 124.111855 0.707 131.085434 0.469 132.080658 0.386 133.101105 0.302 134.096268 1.925 135.104156 0.362 136.075974 0.268 136.111954 2.034 138.091156 0.34 138.127457 0.977 146.0961 0.288 147.104294 0.214 148.075577 0.7 148.111938 11.557 149.119766 0.32 150.091003 0.381 150.127655 5.292 152.10672 0.248 152.143311 1.204 160.111877 0.409 162.091263 0.637 162.127533 1.015 164.106979 0.384 166.122269 0.467 172.11171 0.216 173.520386 0.304 174.127808 0.326 176.107056 3.637 176.143448 0.833 178.122696 0.273 188.143341 0.328 190.122711 1.105 190.159042 0.445 204.138657 0.448 218.154037 0.893 220.169785 0.534 229.16983 0.302 231.18544 0.335 232.16983 0.353 247.180725 4.118 249.135651 0.674 249.196136 100.0 249.243149 0.426 249.257202 0.747 249.274597 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010147064 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147064 SCANS=17340 44.0495 1.298 55.017822 2.979 55.054222 1.548 56.049477 2.118 58.065094 1.646 67.054161 1.974 70.064995 4.991 79.054054 1.93 81.069786 1.444 82.065132 1.41 84.080597 7.195 91.054146 1.147 93.06974 3.611 94.065117 0.924 95.085503 1.405 96.080528 6.403 98.05986 9.215 98.096336 4.059 107.085403 1.488 108.080803 1.619 110.096222 12.711 112.075508 13.514 114.091446 0.936 120.080597 2.793 122.096367 4.082 124.111908 2.423 131.08551 0.937 133.100998 1.264 134.096283 3.692 136.111923 5.516 138.09111 1.445 138.127411 4.148 148.075592 2.455 148.111908 49.071999 150.091125 1.618 150.127655 22.472 152.10672 1.051 152.143295 5.11 162.091202 1.503 162.127365 2.469 164.106949 1.631 166.12236 1.984 173.520386 1.29 176.106979 15.442 176.14325 2.049 178.12233 1.16 188.143051 1.156 190.122787 4.693 190.158829 1.889 204.138565 1.902 218.154053 3.794 220.169678 2.267 229.16983 1.283 231.18544 1.423 232.169632 1.5 247.180634 17.483999 249.196136 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147065 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147065 SCANS=17341 62.300545 0.232 249.135651 0.674 249.196106 100.0 249.243149 0.426 249.257202 0.747 249.274597 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010147066 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147066 SCANS=17342 41.038609 2.3 42.033802 2.472 44.049389 7.019 55.017689 26.162001 55.054066 14.347 56.049297 10.787 58.028633 2.375 58.064964 6.339 67.053986 17.667999 68.04924 4.355 69.069687 3.491 70.064896 25.565001 79.053955 14.545 80.049171 4.142 81.057213 2.459 81.069656 10.903 82.064941 8.687 84.080513 28.187 91.053963 12.921 93.069618 14.289 94.06488 7.015 95.048798 3.734 95.072708 2.589 95.085335 8.944 96.080521 38.271 98.059792 29.02 98.096207 22.957001 105.069695 6.968 106.064903 4.41 107.072899 2.124 107.085312 5.804 108.080605 11.637 110.096214 46.254002 112.075493 20.466 117.06971 3.292 118.065056 2.934 119.085243 4.743 120.080574 24.259001 121.088394 2.971 122.096268 24.989 123.104103 2.116 124.111809 7.227 131.085388 4.792 132.080658 3.943 133.101196 3.086 134.096268 19.681999 135.104156 3.697 136.075974 2.739 136.111984 20.802 138.091217 3.255 138.127502 7.484 146.0961 2.945 147.104294 2.188 148.075562 7.156 148.111984 100.0 149.119766 3.275 150.090881 3.664 150.12767 51.528 152.143341 10.787 160.111877 4.178 162.091293 6.511 162.12764 10.375 164.10701 3.501 166.12207 2.211 172.11171 2.212 174.127808 3.329 176.107132 34.241001 176.143555 8.516 178.123154 2.266 188.143585 3.356 190.122635 10.588 190.159302 3.902 204.138779 3.876 218.154037 5.812 220.169937 3.364 232.170151 2.345 247.181015 13.711 249.196564 51.685001 END IONS BEGIN IONS TITLE=CCMSLIB00010147067 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147067 SCANS=17343 44.0495 1.298 55.017914 2.979 55.054222 1.548 56.049477 2.118 58.065094 1.646 67.054161 1.974 70.065048 4.991 79.054131 1.93 81.069786 1.444 82.065132 1.41 84.080666 7.195 91.054146 1.147 93.069862 3.611 94.065117 0.924 95.085503 1.405 96.080635 6.403 98.059959 9.215 98.096405 4.059 107.085403 1.488 108.080803 1.619 110.096329 12.711 112.075607 13.514 114.091446 0.936 120.080658 2.793 122.096367 4.082 124.111908 2.423 131.08551 0.937 133.100998 1.264 134.096375 3.692 136.111984 5.516 138.09111 1.445 138.127487 4.148 148.075592 2.455 148.111984 49.071999 150.091125 1.618 150.127716 22.472 152.10672 1.051 152.143295 5.11 162.091202 1.503 162.127365 2.469 164.106949 1.631 166.12236 1.984 173.520386 1.29 176.107025 15.442 176.143402 2.049 178.12233 1.16 188.143051 1.156 190.122772 4.693 190.158829 1.889 204.138824 1.902 218.153961 3.794 220.169678 2.267 229.16983 1.283 231.18544 1.423 232.169632 1.5 247.180603 17.483999 249.196091 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147068 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147068 SCANS=17344 62.300545 0.232 249.135651 0.674 249.196106 100.0 249.243149 0.426 249.257202 0.747 249.274597 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010147069 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=MCE-DRUG NAME=Matrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147069 SCANS=17345 41.038609 2.3 42.033802 2.472 44.049389 7.019 55.017681 26.162001 55.054054 14.347 56.049301 10.787 58.028633 2.375 58.064964 6.339 67.05397 17.667999 68.04924 4.355 69.069687 3.491 70.064888 25.565001 79.053947 14.545 80.049171 4.142 81.057213 2.459 81.069641 10.903 82.064903 8.687 84.08049 28.187 91.053955 12.921 93.069626 14.289 94.064873 7.015 95.048798 3.734 95.072708 2.589 95.085327 8.944 96.080521 38.271 98.059792 29.02 98.096199 22.957001 105.069626 6.968 106.064903 4.41 107.072899 2.124 107.085312 5.804 108.080582 11.637 110.096207 46.254002 112.075478 20.466 117.06971 3.292 118.065056 2.934 119.085243 4.743 120.080528 24.259001 121.088394 2.971 122.096245 24.989 123.104103 2.116 124.111839 7.227 131.085388 4.792 132.080658 3.943 133.101196 3.086 134.096268 19.681999 135.104156 3.697 136.075974 2.739 136.111984 20.802 138.091217 3.255 138.127502 7.484 146.0961 2.945 147.104294 2.188 148.0755 7.156 148.111954 100.0 149.119766 3.275 150.090881 3.664 150.127655 51.528 152.143295 10.787 160.111877 4.178 162.091293 6.511 162.127731 10.375 164.10701 3.501 166.12207 2.211 172.11171 2.212 174.127808 3.329 176.107101 34.241001 176.143524 8.516 178.123154 2.266 188.143585 3.356 190.122665 10.588 190.159302 3.902 204.138779 3.876 218.154037 5.812 220.169937 3.364 232.170151 2.345 247.180984 13.711 249.196518 51.685001 END IONS BEGIN IONS TITLE=CCMSLIB00010147070 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147070 SCANS=17346 41.026039 0.119 41.679016 0.336 41.681229 0.239 42.033863 0.582 43.017864 0.12 50.015118 1.403 51.022923 49.191002 51.025181 0.26 52.018196 0.09 53.038563 2.384 53.799522 0.212 55.017818 0.283 55.054218 0.12 56.049446 0.5 57.033459 0.094 57.069843 0.173 65.038506 0.725 67.054146 2.112 68.013008 0.98 68.0494 0.487 69.05722 0.377 70.065041 0.128 75.022873 0.147 77.03849 27.966 77.040695 0.453 81.033409 0.132 82.028664 0.121 82.065025 0.194 84.080666 1.78 85.064705 0.383 89.038506 0.206 91.054131 1.018 94.039909 0.196 95.023895 1.327 95.049042 27.763 95.051971 0.405 98.999405 0.107 100.075577 0.142 105.033386 15.129 105.036591 0.173 105.044617 4.276 107.02372 0.106 107.047691 0.151 109.075912 0.096 110.059853 0.125 110.071243 0.204 111.055054 0.22 112.007339 1.73 118.064957 0.237 122.034698 0.085 123.018776 0.125 125.015152 0.24 127.086517 0.141 133.050705 0.136 134.058609 0.53 136.050629 0.222 137.045609 0.132 140.002243 0.396 147.078964 0.266 149.045731 0.112 149.702194 0.126 149.70517 0.133 149.709946 0.106 149.713577 0.304 149.716049 0.665 149.718735 0.167 149.720718 0.207 149.726318 0.154 149.728775 0.121 154.99585 0.509 155.001785 0.305 155.013748 0.214 155.016022 0.207 155.018204 0.596 155.025665 100.0 155.033142 0.76 155.036438 0.922 155.048691 0.476 155.055573 0.528 161.046005 0.095 161.082108 0.267 162.065918 0.086 162.089951 3.173 169.005051 0.268 170.036652 0.097 173.52092 0.367 173.524033 0.368 173.526321 0.301 173.533661 0.198 177.077148 0.143 188.081772 0.317 190.097275 0.287 194.116394 0.595 202.084534 0.192 203.092865 0.169 204.02121 0.132 204.076828 0.148 205.108521 0.694 206.092499 0.828 208.107956 0.088 215.092865 0.944 219.087814 0.393 221.047485 0.085 221.082321 0.1 221.103409 4.226 223.097992 0.133 233.103333 13.175 251.092896 0.133 251.129196 0.297 277.108612 0.093 279.124207 0.421 291.063995 0.135 303.06427 0.509 307.11908 0.131 313.085724 0.388 315.100464 0.109 329.079803 0.298 329.115875 0.185 331.129669 0.211 342.08728 0.214 343.096069 0.39 349.141571 0.666 357.11087 1.924 375.121582 15.652 484.184875 8.39 END IONS BEGIN IONS TITLE=CCMSLIB00010147071 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147071 SCANS=17347 41.679016 0.417 41.681229 0.297 51.022884 0.596 53.799522 0.263 67.054024 0.417 77.038559 1.573 84.080627 2.005 85.064629 0.331 95.048943 0.983 105.03334 3.909 105.044579 0.237 111.055054 0.273 136.050629 0.276 154.99585 0.633 155.001785 0.379 155.025665 100.0 155.036972 1.145 155.048691 0.591 155.055573 0.656 162.089828 0.337 169.004837 0.271 173.52092 0.455 173.523804 0.323 173.526093 0.374 173.533661 0.245 188.08165 0.392 190.097061 0.295 194.116394 0.739 202.084152 0.239 203.092926 0.21 205.108688 0.862 206.092712 0.851 215.092804 1.172 219.087814 0.488 221.103424 4.201 233.103455 6.601 279.12384 0.306 303.06424 0.459 313.087372 0.234 329.079926 0.29 331.129669 0.262 343.096527 0.485 349.141571 0.827 357.11087 2.335 375.121582 19.441999 484.184875 10.422 END IONS BEGIN IONS TITLE=CCMSLIB00010147072 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147072 SCANS=17348 51.022884 0.596 67.054024 0.417 77.038498 1.573 84.080605 2.005 85.064629 0.331 95.048943 0.983 105.033333 3.909 105.044579 0.237 111.055054 0.273 136.050644 0.223 154.995605 0.633 155.001785 0.379 155.025635 100.0 155.036972 1.145 155.048676 0.591 155.055527 0.656 162.089828 0.337 169.004837 0.271 173.520874 0.455 188.08165 0.392 190.097061 0.295 194.116486 0.739 202.084152 0.239 205.108749 0.627 206.092773 0.851 215.092834 1.172 219.08725 0.255 221.103546 3.165 233.10347 6.11 279.12384 0.306 303.064331 0.459 313.087372 0.234 329.079926 0.29 343.095856 0.302 357.111237 1.664 375.122009 2.214 END IONS BEGIN IONS TITLE=CCMSLIB00010147073 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147073 SCANS=17349 53.799522 2.527 155.025055 28.041 173.523804 3.096 173.526093 3.585 221.102722 7.556 375.121399 45.849998 484.184875 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147074 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147074 SCANS=17350 41.679016 0.772 41.681229 0.55 77.03894 0.496 84.08075 0.868 105.033394 0.686 136.050629 0.51 154.996323 0.632 155.025726 100.0 155.048706 0.523 155.055664 0.605 173.520966 0.723 173.533661 0.454 194.11618 0.567 203.092926 0.388 205.108658 1.595 206.09259 0.689 215.092712 0.709 219.088104 0.903 221.10347 7.77 233.103424 12.209 303.064117 0.546 331.129669 0.484 343.096924 0.897 349.141571 1.529 357.110626 4.318 375.121582 35.958 END IONS BEGIN IONS TITLE=CCMSLIB00010147075 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147075 SCANS=17351 51.022945 0.596 67.054123 0.417 77.038536 1.573 84.080681 2.005 85.064484 0.331 95.049011 0.983 105.033379 3.909 111.055054 0.273 136.050644 0.223 154.995605 0.633 155.001785 0.379 155.025635 100.0 155.048645 0.591 155.055634 0.656 162.089737 0.337 169.004837 0.271 173.520065 0.342 188.081741 0.392 190.097092 0.295 194.116501 0.739 202.084152 0.239 205.108414 0.627 206.092499 0.851 215.092773 1.172 219.08725 0.255 221.103439 3.165 233.103302 6.11 279.12384 0.306 303.063751 0.459 313.087372 0.234 329.07959 0.29 343.095032 0.302 357.110596 1.664 375.121307 2.214 END IONS BEGIN IONS TITLE=CCMSLIB00010147076 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147076 SCANS=17352 53.799568 2.527 155.024979 28.041 173.523804 3.096 221.102737 7.556 375.121277 45.849998 484.184662 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147077 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=MCE-DRUG NAME=Avanafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1 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=3 SPECTRUMID=CCMSLIB00010147077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147077 SCANS=17353 41.679016 0.772 41.681229 0.55 77.03894 0.496 84.08075 0.868 105.03344 0.686 136.050659 0.494 154.996323 0.632 155.025696 100.0 155.048706 0.523 155.055664 0.605 173.533661 0.454 194.11618 0.567 203.092926 0.388 205.108521 1.595 206.09259 0.689 215.092712 0.709 219.087814 0.903 221.103455 7.77 233.103363 12.209 303.064117 0.546 331.129669 0.484 343.096924 0.897 349.141418 1.529 357.110626 4.318 375.121521 35.958 END IONS BEGIN IONS TITLE=CCMSLIB00010147078 PEPMASS=278.092 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=MCE-DRUG NAME=INDIRUBIN-3'-MONOXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(cccc2)/C1=C1\Nc2c(cccc2)\C1=N/O INCHI=InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13+,19-14+ INCHIAUX=HBDSHCUSXQATPO-OIXOFKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147078 SCANS=17354 46.06506 1.384 50.01516 0.134 51.022957 0.843 51.268524 0.11 53.038612 0.141 63.022923 0.137 65.020248 0.227 74.01506 0.295 75.022896 0.475 76.018196 0.128 76.030701 0.227 77.038551 0.956 78.033836 0.147 87.022888 0.279 89.038574 0.281 90.033905 0.228 90.046394 0.312 95.049103 2.146 96.044373 0.194 98.015053 0.529 99.022865 0.325 102.033806 0.522 103.041649 0.305 104.0494 2.43 105.044685 0.34 106.064766 0.362 110.015175 0.127 111.022903 0.121 115.041679 0.188 116.049622 0.116 117.057159 0.347 120.044373 0.386 122.015144 0.131 123.022934 0.252 124.03083 0.12 125.038612 0.124 128.049454 0.446 129.044724 0.158 130.039948 0.502 130.052597 0.114 131.060318 0.399 132.044327 8.112 139.054245 0.116 140.049515 0.214 141.057266 0.212 144.044296 0.38 145.064743 0.319 146.02359 0.685 146.060013 0.232 149.711319 0.125 149.713577 0.441 149.716049 0.545 149.719772 0.192 150.046448 0.322 151.054214 1.584 152.049469 0.621 152.061981 0.423 153.044556 0.16 153.057251 0.228 154.065063 0.217 155.060333 0.129 157.039566 0.123 162.046463 0.188 163.054306 0.302 164.049454 0.28 165.044739 0.142 165.057388 0.187 165.069946 0.112 166.065155 0.144 168.068329 0.256 169.064865 6.264 170.06012 1.168 173.52211 0.142 173.524399 0.265 173.527771 0.218 176.049545 0.116 177.057434 3.894 178.065247 2.5 179.060455 3.067 179.073013 0.2 180.055847 0.167 187.041824 0.147 188.04953 2.913 189.044662 0.26 189.057358 0.988 190.065247 11.202 191.060562 0.288 191.073044 0.531 194.06012 0.88 196.075775 0.18 197.070999 0.46 202.052673 0.21 203.06044 1.09 204.055771 0.321 204.068359 0.895 205.061523 0.105 205.064804 0.374 205.067169 0.262 205.076157 47.926998 205.08522 0.233 205.087433 0.307 205.090759 0.115 206.06041 0.113 206.083984 5.763 207.068024 0.267 207.091797 0.133 208.075928 0.573 209.071106 0.271 213.044891 0.222 214.052734 0.252 215.054413 0.113 215.060547 2.852 216.068436 11.19 217.064026 0.162 217.076263 21.077 218.077759 0.111 218.084167 4.251 219.091736 0.71 229.075989 0.132 230.071503 1.286 231.079407 3.326 232.087143 13.645 233.071198 1.121 233.094986 16.697001 234.079025 2.138 234.102814 1.587 235.086868 8.081 241.063568 0.143 242.071503 0.626 244.087128 0.138 245.082153 0.195 247.086029 0.218 248.094406 0.967 259.074463 1.338 260.017303 0.468 260.032349 0.412 260.059601 1.116 260.065674 0.728 260.068939 0.68 260.082062 100.0 260.09491 0.589 260.098145 0.69 260.102966 0.236 260.107056 0.105 260.146362 0.371 261.056396 0.207 261.066223 0.194 261.085236 0.191 261.089813 29.855 262.074005 2.115 278.021881 0.359 278.092651 53.437 END IONS BEGIN IONS TITLE=CCMSLIB00010147079 PEPMASS=278.092 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=MCE-DRUG NAME=INDIRUBIN-3'-MONOXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(cccc2)/C1=C1\Nc2c(cccc2)\C1=N/O INCHI=InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13+,19-14+ INCHIAUX=HBDSHCUSXQATPO-OIXOFKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147079 SCANS=17355 46.06506 2.203 90.033905 0.362 95.048927 0.665 104.049263 3.868 106.064766 0.576 117.057159 0.551 131.06015 0.635 132.044281 12.91 144.044205 0.604 146.02359 1.091 173.523178 0.362 173.528198 0.347 190.065323 1.011 205.07634 11.011 206.084091 4.725 215.060852 0.571 216.068771 0.784 217.076614 2.97 218.084335 5.993 219.091736 1.129 231.079514 2.663 232.087265 6.255 233.071381 1.225 233.09523 11.736 234.0793 2.563 234.103088 1.44 235.087097 1.927 247.086029 0.347 248.094406 1.54 259.075592 0.725 260.017303 0.744 260.032349 0.656 260.058716 1.776 260.082306 100.0 260.146362 0.591 261.056396 0.329 261.089844 47.514 262.074066 3.367 278.021881 0.571 278.092651 85.043999 END IONS BEGIN IONS TITLE=CCMSLIB00010147080 PEPMASS=278.092 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=MCE-DRUG NAME=INDIRUBIN-3'-MONOXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(cccc2)/C1=C1\Nc2c(cccc2)\C1=N/O INCHI=InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13+,19-14+ INCHIAUX=HBDSHCUSXQATPO-OIXOFKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147080 SCANS=17356 46.065044 1.701 90.033905 0.362 95.048927 0.665 104.049263 3.868 106.064766 0.576 117.057159 0.551 131.06015 0.635 132.044281 12.91 144.044205 0.604 190.065323 1.011 205.076324 11.011 206.084091 4.725 215.060852 0.571 216.068771 0.784 217.076401 2.97 218.08432 5.993 219.091736 1.129 231.079514 2.663 232.087402 6.255 233.07106 1.225 233.095291 11.736 234.079346 2.563 235.087204 1.927 247.086029 0.347 259.075592 0.725 260.017242 0.744 260.032135 0.656 260.058716 1.776 260.082397 100.0 260.146515 0.591 END IONS BEGIN IONS TITLE=CCMSLIB00010147081 PEPMASS=278.092 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=MCE-DRUG NAME=INDIRUBIN-3'-MONOXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(cccc2)/C1=C1\Nc2c(cccc2)\C1=N/O INCHI=InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13+,19-14+ INCHIAUX=HBDSHCUSXQATPO-OIXOFKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147081 SCANS=17357 46.065033 2.273 132.044235 5.577 146.023621 1.287 173.523178 0.427 205.076523 1.218 217.078247 0.465 218.084396 2.424 232.087112 4.601 233.072159 0.574 233.095215 12.739 234.079025 0.59 234.103333 1.699 235.086853 0.83 248.09436 1.817 260.017365 0.644 260.032684 0.487 260.082245 100.0 260.14621 0.62 261.056396 0.388 261.089966 52.337002 262.074219 3.972 278.092987 22.937 END IONS BEGIN IONS TITLE=CCMSLIB00010147082 PEPMASS=278.092 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=MCE-DRUG NAME=INDIRUBIN-3'-MONOXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1Nc2c(cccc2)/C1=C1\Nc2c(cccc2)\C1=N/O INCHI=InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13+,19-14+ INCHIAUX=HBDSHCUSXQATPO-OIXOFKMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147082 SCANS=17358 46.065094 2.59 132.044373 1.075 146.02356 0.835 173.528198 0.409 232.087112 1.626 233.095016 2.929 234.102722 1.12 235.086945 0.425 248.094467 1.306 260.082092 31.177 261.089752 55.869999 262.073792 2.237 278.021881 0.671 278.09259 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147083 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147083 SCANS=17359 42.010113 0.077 42.033894 2.093 43.041721 0.064 44.047352 0.094 44.049511 45.728001 44.051792 0.303 53.01347 0.208 56.049511 0.804 57.057323 0.064 65.038559 0.817 68.979309 0.141 70.065063 0.837 72.080635 22.558001 72.083084 0.197 72.085106 0.373 72.087585 0.324 77.038589 0.047 80.049393 0.063 85.088593 0.084 91.054199 0.064 95.049118 0.182 98.096436 0.11 100.103523 0.226 100.106049 0.121 100.108147 0.425 100.111893 100.0 100.115318 1.513 100.119438 0.924 100.12355 1.028 100.126945 0.644 100.131531 0.247 100.135941 0.158 102.046371 0.052 104.049393 0.073 105.033447 0.239 109.010605 1.006 116.0494 0.05 117.057251 0.593 118.065079 0.149 126.04628 0.061 134.059952 0.048 137.005493 1.565 139.054199 0.169 148.0215 0.11 149.029449 0.064 149.706741 0.114 149.710541 0.071 149.71315 0.153 149.715729 0.27 149.719101 0.122 149.72226 0.089 149.724854 0.052 149.728653 0.082 150.037186 0.046 157.010651 0.162 165.069931 0.386 171.026337 0.288 173.52211 0.131 173.525009 0.141 173.526703 0.05 173.528366 0.124 176.016464 0.05 180.081039 0.046 183.026352 0.064 184.03421 0.758 192.080917 0.061 193.088638 0.288 194.096741 0.047 197.041992 0.63 198.037308 0.15 198.049744 0.228 199.003708 0.089 199.045029 0.237 203.073074 0.125 204.080948 0.197 208.034271 0.309 209.04216 0.138 210.037323 0.34 210.050003 0.074 211.045181 0.294 212.029221 0.075 212.05307 0.097 216.08078 0.047 219.067993 0.05 220.075958 0.113 221.083847 0.059 222.091583 0.045 223.045105 0.379 224.05307 0.508 225.037018 0.21 225.060928 0.39 226.032364 0.047 226.044922 0.387 226.068573 0.103 227.039978 0.063 227.052856 0.043 232.076218 0.044 235.045197 0.119 236.053055 0.644 237.036911 0.27 237.060532 0.051 238.068298 0.111 239.040131 0.571 242.06366 0.218 246.037384 0.125 247.044525 0.05 248.052994 0.335 249.060699 0.25 252.047928 0.988 253.055725 0.536 254.047928 0.069 254.063477 11.374 256.079529 0.047 264.047943 0.108 266.063629 2.024 284.074402 1.905 357.163177 3.522 END IONS BEGIN IONS TITLE=CCMSLIB00010147084 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147084 SCANS=17360 42.033802 0.226 44.049335 9.587 44.051685 0.436 70.064873 0.301 72.080444 19.316999 72.085106 0.537 72.087585 0.467 100.103523 0.325 100.111687 100.0 100.119331 1.331 100.12355 1.48 100.126945 0.927 100.131531 0.355 100.135941 0.227 117.057312 0.142 137.005341 1.327 157.010651 0.233 173.526321 0.175 173.528824 0.179 199.003708 0.129 225.061539 0.15 226.045761 0.131 226.06839 0.149 236.053253 0.844 237.036331 0.137 238.068314 0.16 239.040451 0.27 242.063721 0.314 249.060455 0.223 252.04808 1.324 253.055862 0.771 254.063614 5.431 266.063782 2.495 284.074463 2.743 357.163177 5.07 END IONS BEGIN IONS TITLE=CCMSLIB00010147085 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147085 SCANS=17361 42.033802 0.406 44.049328 17.207001 44.051685 0.783 70.064873 0.541 72.080444 34.667999 72.085106 0.963 72.087585 0.837 100.111694 100.0 100.119453 1.364 100.123604 1.944 100.126976 0.836 100.131721 0.441 117.057312 0.255 137.005341 2.382 157.010651 0.417 225.061539 0.27 226.045761 0.234 226.06839 0.267 236.053253 1.515 237.036331 0.246 238.068314 0.288 239.040451 0.485 242.063721 0.563 249.060455 0.401 252.04808 2.377 253.055923 1.384 254.063568 8.572 266.063782 4.478 END IONS BEGIN IONS TITLE=CCMSLIB00010147086 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147086 SCANS=17362 44.049404 0.879 72.080505 2.621 100.111771 100.0 100.119293 1.006 100.123634 1.48 100.126953 0.927 100.131477 0.355 100.135941 0.227 173.526321 0.175 173.528824 0.179 199.003708 0.129 253.055695 0.27 254.063721 5.431 266.063782 0.556 284.074768 2.743 357.163513 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010147087 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147087 SCANS=17363 44.049419 0.22 72.080299 0.746 100.103523 0.453 100.111565 100.0 100.119293 1.855 100.123421 1.946 100.126923 1.012 100.131432 0.412 254.063217 1.393 284.074036 2.878 357.163147 7.068 END IONS BEGIN IONS TITLE=CCMSLIB00010147088 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147088 SCANS=17364 42.033802 0.406 44.04932 17.207001 44.051685 0.783 44.052681 0.519 70.06488 0.541 72.080429 34.667999 72.085106 0.963 72.087585 0.837 100.111664 100.0 100.119659 1.364 100.123604 1.944 100.126976 0.836 100.131721 0.441 117.057312 0.255 137.00531 2.382 225.061539 0.27 226.045761 0.234 226.06839 0.267 236.053207 1.515 237.036331 0.246 238.068314 0.288 239.040451 0.485 242.063721 0.563 249.060455 0.401 252.04808 2.377 253.055923 1.384 254.063568 8.572 266.063782 4.478 END IONS BEGIN IONS TITLE=CCMSLIB00010147089 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147089 SCANS=17365 44.049393 0.879 72.080498 2.621 100.111763 100.0 100.119537 1.006 100.123634 1.48 100.126953 0.927 100.131477 0.355 100.135941 0.227 173.528824 0.179 253.055695 0.27 254.063705 5.431 266.063782 0.556 284.074738 2.743 357.163727 0.573 END IONS BEGIN IONS TITLE=CCMSLIB00010147090 PEPMASS=357.163 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=MCE-DRUG NAME=hycanthone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147090 SCANS=17366 44.049419 0.22 72.080345 0.746 100.103523 0.453 100.111572 100.0 100.119324 1.855 100.123428 1.946 100.126923 1.012 100.131432 0.412 254.063126 1.393 284.074066 2.878 357.163177 7.068 END IONS BEGIN IONS TITLE=CCMSLIB00010147101 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147101 SCANS=17377 40.01825 0.13 40.260296 0.187 40.262436 0.211 42.033886 0.196 43.017868 0.137 44.049557 0.635 52.018208 3.783 54.033836 0.611 55.029114 0.136 56.049473 0.155 57.057362 0.339 58.065144 1.952 59.049122 0.178 67.029045 1.466 68.013046 0.183 69.044701 0.125 79.029037 1.749 81.044685 0.109 91.054237 0.179 93.008293 0.215 94.03994 0.782 96.055588 0.148 97.039673 0.082 105.0448 0.082 106.039948 1.479 109.044777 0.375 110.034843 0.436 111.060455 0.231 112.050415 0.068 119.049034 0.079 123.066528 0.752 124.050552 0.162 133.050888 0.751 139.055481 1.026 149.040085 0.171 149.07608 0.334 149.700058 0.068 149.703598 0.147 149.707108 0.179 149.710571 0.255 149.714706 0.342 149.716705 0.23 149.718887 0.316 149.723511 0.202 149.726562 0.171 149.730972 0.135 149.734039 0.079 149.737335 0.063 151.061462 0.895 160.050659 0.135 160.062012 3.576 161.00528 0.222 161.014114 0.692 161.02124 0.356 161.037888 0.124 161.041809 0.074 161.045914 100.0 161.05365 0.094 161.071121 0.638 161.077408 0.759 161.086151 0.218 161.095215 0.132 162.048538 0.184 163.061661 0.523 173.515366 0.133 173.520538 0.174 173.523376 0.19 173.525925 0.194 177.071365 0.466 179.056671 7.337 187.061874 1.726 194.09613 0.143 201.077682 0.237 205.072403 0.558 218.103958 2.049 299.09433 1.418 317.104828 0.614 356.151703 32.702999 356.25647 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010147102 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147102 SCANS=17378 40.260296 0.187 40.262436 0.211 43.017868 0.137 44.049557 0.635 52.018417 0.15 56.049473 0.155 57.057362 0.339 58.065144 1.952 59.049122 0.178 79.02916 0.426 94.039948 0.251 106.03994 0.64 109.044769 0.375 111.060524 0.16 123.066612 0.449 124.050705 0.133 133.05098 0.617 139.055542 1.026 149.040085 0.171 149.07608 0.334 151.061493 0.895 160.062042 3.576 161.00528 0.222 161.014114 0.692 161.02124 0.356 161.045959 100.0 161.071121 0.638 161.077408 0.759 161.086151 0.218 161.095215 0.132 162.048538 0.184 163.061661 0.523 173.515366 0.133 173.520538 0.174 173.526291 0.194 177.071365 0.466 179.056702 7.337 187.061874 1.726 194.09613 0.143 201.077682 0.237 205.072403 0.558 218.104004 1.91 299.094299 1.418 317.104889 0.614 356.151703 32.702999 356.25647 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010147103 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147103 SCANS=17379 40.260296 0.187 40.262436 0.211 43.017868 0.137 44.049557 0.635 52.018417 0.15 56.049473 0.155 57.057362 0.339 58.065144 1.952 59.049122 0.178 79.02916 0.426 94.039948 0.251 106.03994 0.64 109.044769 0.375 111.060524 0.16 123.066612 0.449 124.050705 0.133 133.05098 0.617 139.055542 1.026 149.040085 0.171 149.07608 0.334 151.061493 0.895 160.062042 3.576 161.00528 0.222 161.014114 0.692 161.02124 0.356 161.04599 100.0 161.071121 0.638 161.077408 0.759 161.086151 0.218 161.095215 0.132 162.048538 0.184 163.061661 0.523 173.515366 0.133 177.071487 0.466 179.056717 7.337 187.061874 1.726 194.09613 0.143 201.077682 0.237 205.072662 0.558 218.10434 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010147104 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147104 SCANS=17380 161.04599 19.205999 173.520538 0.531 179.056671 1.864 205.072067 0.656 218.10405 1.845 299.094421 1.406 317.105927 1.201 356.151855 100.0 356.25647 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147105 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147105 SCANS=17381 161.045822 92.459 173.526291 1.1 177.071075 1.031 179.056564 6.783 187.061844 2.507 205.072174 1.612 218.103836 10.839 299.094269 8.046 317.104218 3.487 356.151428 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147106 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147106 SCANS=17382 161.045898 100.0 179.056793 18.952 218.104538 4.895 END IONS BEGIN IONS TITLE=CCMSLIB00010147107 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147107 SCANS=17383 40.260296 0.187 40.262436 0.211 43.017868 0.137 44.049557 0.635 52.018417 0.15 56.049473 0.155 57.057362 0.339 58.065144 1.952 59.049122 0.178 79.02916 0.426 94.039948 0.251 106.03994 0.64 109.044769 0.375 111.060524 0.16 123.066612 0.449 124.050705 0.133 133.05098 0.617 139.055542 1.026 149.040085 0.171 149.07608 0.334 151.061493 0.895 160.062042 3.576 161.00528 0.222 161.014114 0.692 161.02124 0.356 161.04599 100.0 161.071121 0.638 161.077408 0.759 161.086151 0.218 161.095215 0.132 162.048538 0.184 163.061661 0.523 177.071487 0.466 179.056717 7.337 187.061874 1.726 194.09613 0.143 201.077682 0.237 205.072662 0.558 218.10434 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010147108 PEPMASS=356.152 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=MCE-DRUG NAME=Repotrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=FIKPXCOQUIZNHB-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147108 SCANS=17384 161.045822 92.459 173.527039 1.1 177.071075 1.031 179.056534 6.783 187.061844 2.507 205.072174 1.612 218.103836 10.839 299.094269 8.046 317.104218 3.487 356.151367 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147109 PEPMASS=244.111 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=MCE-DRUG NAME=2-iminobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1 INCHI=InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1 INCHIAUX=WWVANQJRLPIHNS-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147109 SCANS=17385 41.038628 0.179 42.033878 1.36 43.017891 0.469 43.029121 1.612 44.049465 0.246 44.979393 3.392 46.995007 0.214 51.022949 0.567 52.018162 0.072 53.038589 2.134 54.033833 0.787 55.017769 0.21 55.029068 0.069 55.041645 0.141 55.054199 3.76 56.049438 1.434 57.033497 0.217 57.069954 0.146 58.994938 0.952 59.04882 0.599 60.055553 3.264 61.010563 0.435 61.02948 0.232 63.022877 0.096 65.038521 0.244 66.046341 0.074 67.054138 0.753 68.049438 0.776 68.979286 0.223 69.04467 1.884 69.069695 0.35 70.994965 0.119 71.049026 0.233 73.010536 0.232 74.005798 0.763 76.021446 1.344 77.038544 0.873 78.046318 0.142 79.054153 6.326 80.049393 0.488 81.057335 0.212 81.064789 0.119 81.069794 2.462 82.064972 0.409 83.049011 0.841 83.060295 0.142 83.085403 0.174 84.002762 0.071 84.055527 1.475 85.010521 0.7 85.02832 0.429 85.064362 0.143 86.005714 0.331 87.026207 0.15 88.021271 0.173 89.038483 0.101 91.054146 1.223 93.04464 0.094 93.069862 0.561 94.065063 0.636 95.049072 4.268 95.06031 0.109 95.085442 0.874 96.055565 14.17 96.058601 0.238 96.061714 0.158 96.080696 0.467 97.01059 7.891 97.018364 0.131 97.039597 0.556 97.063469 1.672 98.071243 0.566 98.096298 0.233 99.026192 0.753 100.021446 0.882 101.016724 3.694 101.028618 0.148 101.041862 0.113 101.059807 0.138 102.037079 0.11 102.046341 0.079 103.054031 0.217 105.044655 0.721 105.069817 4.34 106.065071 0.751 107.05999 0.115 107.072845 0.385 107.08551 0.393 108.080734 1.077 109.0644 0.455 110.018402 0.124 110.07122 6.104 110.096329 0.464 110.98996 0.203 111.02623 1.602 111.079185 0.244 112.021606 0.192 113.016678 0.416 113.041847 0.55 113.07132 0.126 115.054253 0.373 118.064873 0.105 120.080742 0.717 121.010567 0.076 121.06469 0.134 122.071198 0.751 122.096405 1.239 123.026253 15.377 123.028412 0.223 123.031403 0.116 123.034729 0.173 123.079094 0.575 123.091675 0.75 124.050568 0.14 124.087013 0.335 125.041901 1.334 126.091339 0.243 130.065063 0.077 132.08075 0.333 133.064514 0.161 133.076233 0.16 133.088608 0.247 134.018234 0.101 134.071579 0.154 135.079498 0.119 135.091248 0.103 136.086945 0.916 137.095291 0.121 138.03714 0.132 138.091309 0.36 138.102692 0.273 139.057648 4.194 140.052872 0.126 141.037323 0.11 142.04332 0.124 148.087204 0.213 149.042053 0.703 149.094513 0.108 149.687256 0.072 149.69075 0.068 149.701385 0.107 149.705261 0.181 149.709 0.198 149.713715 0.333 149.716583 0.284 149.72052 0.31 149.724426 0.203 149.728149 0.141 149.732025 0.089 149.735489 0.065 149.738892 0.065 150.09108 0.612 150.102875 0.777 152.118286 1.339 156.084152 0.162 162.102722 1.205 164.118332 2.247 166.068634 0.677 167.052643 1.745 168.103241 0.121 173.524017 0.139 173.528198 0.126 174.102921 0.21 180.113388 4.137 184.079117 0.422 184.093384 0.125 191.063797 0.22 192.113495 0.702 198.106155 1.328 198.124542 0.278 209.07486 0.139 210.123795 0.17 214.062408 1.383 214.563324 0.644 226.080643 0.099 226.101105 9.28 244.034973 0.206 244.052765 0.664 244.064316 0.495 244.111542 100.0 244.158417 0.598 244.170731 0.807 244.186935 0.246 244.263962 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010147110 PEPMASS=244.111 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=MCE-DRUG NAME=2-iminobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1 INCHI=InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1 INCHIAUX=WWVANQJRLPIHNS-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147110 SCANS=17386 41.038631 0.179 42.033848 0.276 43.017891 0.469 43.029106 0.754 44.049465 0.246 44.979408 0.379 46.995007 0.214 53.038544 0.168 55.017769 0.21 55.054195 3.76 56.049438 1.434 57.033497 0.217 57.069954 0.146 58.994938 0.952 59.04882 0.599 60.055553 3.264 61.010563 0.435 61.02948 0.232 65.038506 0.244 67.054108 0.753 68.049553 0.12 69.044609 0.299 69.069695 0.35 71.049026 0.233 73.010536 0.232 74.005791 0.763 76.021446 1.344 77.038818 0.1 79.054115 4.688 80.049301 0.25 81.057533 0.132 81.064789 0.119 81.069771 2.462 82.064957 0.409 83.049011 0.841 83.085403 0.174 84.055519 1.475 85.010521 0.7 85.02832 0.429 85.064362 0.143 86.005714 0.331 87.026207 0.15 88.021271 0.173 91.054146 1.223 93.069862 0.561 94.065079 0.636 95.049026 0.598 95.085434 0.874 96.055534 11.614 96.061714 0.158 96.08065 0.467 97.010567 6.139 97.018364 0.131 97.063507 1.672 98.071243 0.566 98.096298 0.233 99.026192 0.753 100.021446 0.882 101.016724 3.694 101.028618 0.148 101.041862 0.113 101.059807 0.138 102.037079 0.11 103.054031 0.217 105.069817 4.34 106.065079 0.751 107.05999 0.115 107.072861 0.385 107.08551 0.393 108.080734 1.077 109.0644 0.455 110.071228 4.652 110.096329 0.4 110.990044 0.203 111.02623 1.602 111.079185 0.244 112.021637 0.192 113.016678 0.416 113.041847 0.55 113.07132 0.126 115.054352 0.373 118.064873 0.105 120.080742 0.717 121.06469 0.134 122.071136 0.464 122.09642 1.13 123.02626 12.34 123.034729 0.173 123.079155 0.575 123.091675 0.75 124.050568 0.14 124.087029 0.335 125.041901 1.334 126.091339 0.243 132.08075 0.333 133.064514 0.161 133.076233 0.16 133.088608 0.247 134.018234 0.101 134.071579 0.154 135.079498 0.119 135.091248 0.103 136.08696 0.916 137.095291 0.121 138.03714 0.132 138.091309 0.36 138.102692 0.273 139.057648 4.194 140.052872 0.126 141.037323 0.11 142.04332 0.124 148.087204 0.213 149.042053 0.703 149.094513 0.108 150.09108 0.612 150.102875 0.777 152.118286 1.339 156.084152 0.162 162.102722 1.205 164.118362 2.247 166.068619 0.677 167.052643 1.745 168.103241 0.121 173.528198 0.126 174.102921 0.21 180.113419 4.137 184.079086 0.422 184.093384 0.125 191.063797 0.22 192.113525 0.702 198.106171 1.328 198.124542 0.278 209.07486 0.139 210.123795 0.17 214.062408 1.383 214.563324 0.644 226.080643 0.099 226.101318 5.854 244.034973 0.206 244.052765 0.664 244.064316 0.495 244.111542 100.0 244.158417 0.598 244.170731 0.807 244.186935 0.246 244.263962 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010147111 PEPMASS=244.111 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=MCE-DRUG NAME=2-iminobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1 INCHI=InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1 INCHIAUX=WWVANQJRLPIHNS-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147111 SCANS=17387 41.038631 1.451 42.033848 2.24 43.017891 3.801 43.029106 6.108 44.049465 1.991 44.979408 3.073 46.995007 1.733 53.038544 1.358 55.017769 1.705 55.054195 30.473 56.049438 11.617 57.033497 1.757 57.069954 1.182 58.994938 7.712 59.04882 4.851 60.055565 26.452 61.010563 3.525 65.038506 1.978 67.054108 6.1 68.049553 0.97 69.044609 2.425 69.069695 2.837 71.049026 1.89 73.010536 1.879 74.005791 6.179 76.021446 10.887 77.038818 0.813 79.054115 37.993 80.049301 2.023 81.057533 1.07 81.064789 0.967 81.069771 19.952999 82.064957 3.316 83.049011 6.816 83.085403 1.414 84.055519 11.953 85.010521 5.672 85.02832 3.48 85.064362 1.156 86.005714 2.681 87.026207 1.216 88.021271 1.401 91.054146 9.909 93.069862 4.545 94.065079 5.153 95.049026 4.848 95.085434 7.084 96.055534 94.117996 96.061714 1.28 96.08065 3.784 97.010567 49.749001 97.018364 1.064 97.063507 13.549 98.071243 4.584 98.096298 1.887 99.026192 6.101 100.021446 7.148 101.016724 29.931 101.028618 1.196 101.041862 0.916 101.059807 1.119 102.037079 0.895 103.054031 1.759 105.069817 35.172001 106.065079 6.088 107.05999 0.934 107.072861 3.118 107.08551 3.185 108.080734 8.726 109.0644 3.69 110.071228 37.702 110.096329 3.24 110.990044 1.648 111.02623 12.979 111.079185 1.98 112.021637 1.559 113.016678 3.369 113.041847 4.457 113.07132 1.022 115.054352 3.024 118.064873 0.853 120.080742 5.808 121.06469 1.083 122.071136 3.756 122.09642 9.155 123.02626 100.0 123.034729 1.401 123.079155 4.658 123.091675 6.079 124.050568 1.135 124.087029 2.711 125.041901 10.812 126.091339 1.97 132.08075 2.696 133.064514 1.301 133.076233 1.294 133.088608 2.001 134.018234 0.815 134.071579 1.248 135.079498 0.968 135.091248 0.837 136.08696 7.425 137.095291 0.981 138.03714 1.067 138.091309 2.914 138.102692 2.211 139.057648 33.985001 140.052872 1.024 141.037323 0.892 142.04332 1.004 148.087204 1.73 149.042053 5.7 149.094513 0.874 150.09108 4.962 150.102875 6.299 152.118286 10.848 156.084152 1.309 162.102722 9.762 164.118362 18.212 166.068619 5.489 167.052643 14.142 168.103241 0.979 173.528198 1.025 174.102921 1.699 180.113419 33.528 184.079086 3.421 184.093384 1.012 191.063797 1.781 192.113525 5.692 198.106171 10.76 198.124542 2.256 209.07486 1.126 210.123795 1.38 226.080643 0.806 226.101379 47.438 244.111938 20.528999 END IONS BEGIN IONS TITLE=CCMSLIB00010147112 PEPMASS=244.111 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=MCE-DRUG NAME=2-iminobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1 INCHI=InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1 INCHIAUX=WWVANQJRLPIHNS-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147112 SCANS=17388 60.055325 0.172 61.02948 0.232 164.118393 0.174 214.062408 1.383 214.563324 0.644 226.101196 3.677 244.034973 0.206 244.052765 0.664 244.064316 0.495 244.111526 100.0 244.158417 0.598 244.170731 0.807 244.186935 0.246 244.263962 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010147113 PEPMASS=244.111 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=MCE-DRUG NAME=2-iminobiotin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1 INCHI=InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1 INCHIAUX=WWVANQJRLPIHNS-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147113 SCANS=17389 41.038715 1.335 42.033909 1.823 43.017967 3.801 43.029152 5.846 44.049515 1.991 44.979462 3.073 46.995079 1.733 53.038635 1.358 55.017895 1.69 55.05426 30.473 56.049492 11.617 57.033585 1.757 57.069881 1.112 58.995003 7.712 59.04892 4.497 60.055626 26.452 61.01062 3.269 65.038475 1.322 67.054169 5.913 68.049553 0.97 69.044617 2.425 69.069717 2.837 71.049034 1.89 73.010635 1.386 74.005821 6.179 76.0215 10.355 79.054169 37.993 80.0494 1.792 81.057457 1.07 81.069809 19.952999 82.064957 3.058 83.049088 6.816 83.085487 1.338 84.055565 11.953 85.01059 5.672 85.028412 3.48 85.064423 1.156 86.005806 1.935 88.021362 1.401 91.054176 9.496 93.069885 4.01 94.065125 5.153 95.049019 4.533 95.085449 7.084 96.055573 94.117996 96.06163 1.28 96.080666 3.712 97.010597 49.749001 97.06356 12.235 98.071304 4.213 98.096306 1.683 99.02623 6.101 100.021492 7.024 101.016762 29.931 101.02887 1.196 101.041862 0.916 101.059929 1.037 102.037094 0.895 103.054001 1.759 105.069847 35.172001 106.065086 5.775 107.072922 3.118 107.085632 3.185 108.080765 8.726 109.064392 2.903 110.071259 37.702 110.096375 3.24 110.990364 1.437 111.02626 12.211 111.079262 1.362 112.021759 1.559 113.016708 3.369 113.041786 4.453 115.054405 3.024 120.080788 5.808 121.064583 0.891 122.071205 3.582 122.096443 9.155 123.026268 100.0 123.034523 1.401 123.079208 3.762 123.091644 5.637 124.050583 1.135 124.086952 1.761 125.041931 10.812 126.091293 1.249 132.08078 2.0 133.064636 1.05 133.076447 0.949 133.088562 2.001 134.071457 1.248 136.086945 6.069 137.095291 0.981 138.037415 1.009 138.091309 2.715 138.102661 2.211 139.057632 33.985001 141.037323 0.892 142.043259 1.001 148.087326 1.73 149.041992 5.7 149.094513 0.874 150.091049 4.962 150.102844 5.744 152.118256 10.848 156.084198 0.963 162.102646 9.762 164.118317 17.99 166.068558 5.489 167.052597 14.142 168.103241 0.979 173.529053 1.025 174.102905 1.699 180.113312 33.528 184.079086 3.421 191.063736 1.781 192.113464 5.692 198.105942 10.76 198.124207 2.256 209.074738 1.126 210.12352 1.38 226.101151 45.887001 244.111633 20.528999 END IONS BEGIN IONS TITLE=CCMSLIB00010147114 PEPMASS=309.123 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=MCE-DRUG NAME=ROQUINIMEX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147114 SCANS=17390 41.026073 0.501 42.033897 0.588 43.041729 0.174 50.015156 0.543 51.022964 3.771 52.018211 0.649 52.030804 0.091 53.026035 0.26 53.038601 0.605 54.033852 3.816 55.014923 0.054 65.026009 0.7 65.038559 11.812 65.040794 0.095 66.033806 0.638 66.046379 22.896999 66.04847 0.241 67.041641 0.88 74.930756 0.82 76.030708 0.12 77.038551 1.412 78.033806 1.909 78.046371 0.427 79.054176 2.482 89.038521 0.281 91.041626 0.257 91.054176 0.888 92.049454 7.41 92.052025 0.101 93.033401 0.288 93.046982 0.096 93.052376 0.142 93.057251 100.0 93.059944 1.448 93.063026 0.354 93.065674 0.085 93.067924 0.303 93.070641 0.174 95.049103 7.253 95.052643 0.069 96.044365 0.231 103.041603 0.109 103.054161 0.278 104.049438 0.184 105.033546 0.049 105.044685 1.081 106.06266 0.061 106.065048 16.514999 106.068604 0.184 106.072151 0.266 107.072922 0.097 108.063362 0.484 108.066948 0.382 108.072601 0.078 108.076385 0.319 108.080757 79.130997 108.084099 0.685 108.087914 0.411 108.091324 0.053 108.094162 0.52 108.098045 0.588 108.103149 0.249 109.064796 0.047 111.043999 0.456 116.049393 0.462 117.05722 0.185 118.065063 0.191 119.036552 0.445 128.049377 0.081 130.028809 0.05 130.065048 0.224 132.044403 0.115 134.059967 29.572001 134.062317 0.157 134.06575 0.116 134.069443 0.364 134.078537 0.247 134.083801 0.168 146.059937 0.183 149.712982 0.11 149.716171 0.204 149.719116 0.089 152.944824 0.39 158.060028 0.281 170.955551 0.859 172.039413 0.111 173.522034 0.077 173.5242 0.127 173.527267 0.127 188.966202 0.398 202.050064 7.105 220.060776 22.493 220.07309 0.122 220.076538 0.058 230.959351 0.547 248.969604 0.163 309.124023 5.323 END IONS BEGIN IONS TITLE=CCMSLIB00010147115 PEPMASS=309.123 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=MCE-DRUG NAME=ROQUINIMEX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147115 SCANS=17391 65.038414 0.277 66.046165 0.244 74.930733 1.036 77.038666 0.553 79.054031 0.464 91.053932 0.211 93.033318 0.364 93.057129 25.132 93.0634 0.447 93.067787 0.383 93.070641 0.22 95.048927 1.191 104.049477 0.158 105.04467 0.22 106.064934 20.870001 106.072151 0.336 108.063362 0.611 108.066948 0.482 108.080757 100.0 108.088043 0.52 108.094162 0.657 108.098045 0.743 108.103149 0.315 111.04393 0.577 116.049286 0.217 119.03669 0.192 134.059952 37.370998 134.069443 0.459 134.078537 0.312 134.083801 0.212 146.059952 0.231 152.944901 0.276 158.060089 0.355 170.955673 0.468 172.039413 0.14 173.523804 0.138 173.527786 0.16 188.966583 0.174 202.050262 8.979 220.060989 28.424999 230.959351 0.691 248.969604 0.206 309.124023 6.726 END IONS BEGIN IONS TITLE=CCMSLIB00010147116 PEPMASS=309.123 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=MCE-DRUG NAME=ROQUINIMEX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147116 SCANS=17392 65.038414 0.699 66.046165 0.615 74.930733 2.615 77.038666 1.395 79.054031 1.17 91.053932 0.533 93.033318 0.917 93.057106 63.43 93.0634 1.128 93.067787 0.966 93.070641 0.557 95.048927 3.006 104.049477 0.398 105.04467 0.555 106.064934 52.673 106.072151 0.848 108.080597 100.0 108.088043 1.311 108.093971 1.095 108.097542 0.787 111.04393 1.456 116.049286 0.547 119.03669 0.485 134.059952 94.319 134.069443 1.16 134.078537 0.787 134.083801 0.535 146.059952 0.583 152.944763 0.524 158.060089 0.896 170.955307 0.489 172.039413 0.353 173.527786 0.405 202.050201 13.774 220.060989 23.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010147117 PEPMASS=309.123 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=MCE-DRUG NAME=ROQUINIMEX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147117 SCANS=17393 93.057465 0.651 108.063385 0.611 108.066956 0.482 108.080795 100.0 108.094177 0.545 108.09819 0.743 108.103172 0.315 134.060333 0.195 152.94487 0.247 170.955643 0.244 173.523804 0.138 202.050247 8.979 220.060898 15.245 230.959183 0.691 309.123901 6.726 END IONS BEGIN IONS TITLE=CCMSLIB00010147118 PEPMASS=309.123 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=MCE-DRUG NAME=ROQUINIMEX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147118 SCANS=17394 93.057442 1.283 108.063332 0.562 108.066933 0.402 108.080788 100.0 108.094276 0.666 108.098106 0.734 108.103134 0.314 134.060287 0.276 152.945023 0.279 170.955826 0.475 188.966583 0.177 202.050339 8.001 220.061035 28.805 230.959656 0.398 248.969604 0.208 309.124481 1.613 END IONS BEGIN IONS TITLE=CCMSLIB00010147119 PEPMASS=449.118 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=MCE-DRUG NAME=AST-1306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147119 SCANS=17395 49.900364 1.437 49.903156 1.665 53.038589 2.358 55.017731 7.208 65.038521 2.174 72.98394 0.777 79.041626 0.666 80.049385 7.676 81.033409 2.189 90.033745 2.283 91.017815 0.657 96.044266 0.987 98.999496 11.847 104.049347 0.792 105.044632 2.037 106.028679 1.772 108.044273 7.203 109.052101 6.079 119.036446 1.497 120.044258 4.141 126.994446 0.597 128.002197 0.595 130.028687 1.574 130.052658 0.584 131.047699 1.584 131.060196 1.484 133.039505 2.049 133.06308 3.8 134.05986 1.889 136.039429 0.603 143.013184 0.772 143.06015 0.745 144.021011 1.113 144.055466 2.427 145.004929 0.727 145.039536 1.571 145.052048 0.617 146.034821 0.624 149.700821 0.65 149.706207 1.041 149.709702 0.713 149.712692 2.206 149.715622 3.991 149.717941 3.471 149.720673 1.124 149.723785 0.651 154.005234 1.642 155.00061 1.681 155.047623 1.718 157.039536 0.903 157.063339 1.405 158.047363 2.173 159.042618 10.0 160.050522 1.986 168.055634 2.019 169.016342 0.838 169.062775 1.503 170.034851 7.542 171.055313 0.799 173.522171 1.823 173.524689 2.492 173.527634 2.079 179.060394 1.182 180.05574 0.603 181.06427 0.76 183.042755 1.125 184.07457 0.763 185.081833 4.128 188.04541 0.936 194.071259 3.051 195.055115 1.586 195.079117 2.681 196.050522 0.611 196.063187 0.64 196.086899 2.057 197.045715 0.659 197.057724 2.659 198.066284 0.773 199.073608 11.451 204.056 0.799 206.071304 4.635 207.079193 7.861 208.05069 0.657 213.076675 5.547 215.092545 1.018 219.06694 0.996 220.074341 0.852 220.086823 0.715 221.082153 4.854 222.066284 6.647 222.08992 8.608 223.074142 4.236 223.09787 4.263 224.081833 4.032 226.097137 2.483 230.07135 1.031 231.079117 1.999 232.063217 2.124 232.0867 1.601 234.066315 1.887 235.074081 2.96 235.097885 0.66 241.039597 3.479 242.047928 3.698 247.061615 0.872 247.097839 2.408 248.069366 4.578 249.077133 16.599001 249.089523 1.938 249.112946 1.623 250.06102 0.916 250.084839 5.607 251.068954 8.139 251.092636 7.27 252.076645 4.736 257.058624 2.665 259.061401 1.245 259.073975 2.652 259.098267 1.511 261.077606 1.616 267.032135 1.842 269.034851 1.667 270.042572 3.986 275.092834 5.881 276.100586 2.261 277.072174 47.618 277.108368 45.146 278.079987 14.645 284.047089 1.362 285.042603 0.885 285.054443 6.296 286.038177 1.482 287.092773 2.429 294.04303 1.63 296.022369 1.343 296.059418 1.804 303.08783 0.919 304.095947 2.105 305.10321 41.083 311.069305 31.186001 312.077087 0.875 313.005432 1.242 313.048676 81.374001 339.064087 25.691999 340.071777 100.0 340.108276 1.642 449.116943 86.904999 END IONS BEGIN IONS TITLE=CCMSLIB00010147120 PEPMASS=449.118 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=MCE-DRUG NAME=AST-1306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147120 SCANS=17396 49.900364 1.437 49.903156 1.665 55.017548 3.62 133.06308 3.8 169.062775 1.503 173.524765 2.492 173.528015 2.079 185.081741 4.128 197.057587 2.659 199.073608 11.451 206.071106 2.128 207.079437 2.886 213.076538 5.547 215.092545 1.018 221.081604 3.589 222.089783 8.608 223.097733 3.867 224.081665 4.032 226.097137 2.483 232.086563 1.601 241.039597 3.479 242.047928 3.698 249.077393 2.115 249.112946 1.623 250.084549 3.433 251.092102 3.827 252.07637 3.242 257.058624 2.665 259.09848 1.511 261.077911 1.616 269.034851 1.667 270.042389 3.986 275.092316 2.232 276.100525 2.261 277.073975 3.319 277.108307 45.146 284.047089 1.362 285.054443 6.296 287.092468 2.429 296.059418 1.804 304.095947 2.105 305.103149 41.083 311.069244 20.805 313.005432 1.242 313.048553 81.374001 339.063995 24.344 340.071655 100.0 340.108276 1.642 449.116943 86.904999 END IONS BEGIN IONS TITLE=CCMSLIB00010147121 PEPMASS=449.118 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=MCE-DRUG NAME=AST-1306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147121 SCANS=17397 55.017548 4.917 133.06308 5.162 169.063248 2.042 185.081955 5.608 199.07373 15.555 206.071106 2.89 207.079437 3.921 213.076721 6.002 221.081604 4.875 222.089783 11.693 223.097733 5.254 224.081665 5.477 226.097229 3.373 232.086563 2.175 241.039841 4.726 242.047989 5.024 249.077393 2.872 249.112946 2.205 250.084549 4.664 251.092102 5.198 252.07637 4.405 257.058624 3.62 259.09848 2.053 261.077911 2.195 270.042328 5.302 275.092316 3.032 276.100647 3.071 277.073883 4.509 277.108429 61.327 284.047089 1.85 285.05423 8.553 287.092834 3.299 296.059418 2.451 305.103302 55.806999 311.069366 28.261999 313.048737 100.0 339.064148 29.188 340.072083 11.605 END IONS BEGIN IONS TITLE=CCMSLIB00010147122 PEPMASS=449.118 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=MCE-DRUG NAME=AST-1306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147122 SCANS=17398 49.900364 1.653 49.903156 1.916 173.528015 2.392 340.071686 22.829 449.116943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147123 PEPMASS=449.118 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=MCE-DRUG NAME=AST-1306 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147123 SCANS=17399 169.062241 1.318 173.524765 2.492 185.081482 3.356 197.057587 2.659 199.072891 1.956 213.076401 5.547 215.092545 1.018 226.096909 1.0 241.039078 1.597 242.047836 2.316 269.034851 1.667 270.04245 3.986 276.100281 1.312 277.07428 0.964 277.107941 14.368 285.054993 2.267 287.092072 2.32 304.095947 2.105 305.102905 24.305 311.069092 15.052 313.005432 1.242 313.048401 81.374001 339.063873 24.344 340.071594 100.0 340.108276 1.642 449.116486 1.652 END IONS BEGIN IONS TITLE=CCMSLIB00010147124 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147124 SCANS=17400 41.569473 0.697 41.571487 0.497 42.033852 0.233 44.570648 1.871 44.572762 1.843 54.033859 0.186 56.236279 1.013 56.239784 1.211 69.044685 0.377 79.029007 0.352 81.044678 0.195 93.044594 0.219 98.071159 0.202 108.055542 1.726 109.039543 0.184 113.070839 0.464 120.055573 0.369 131.060303 0.182 133.050842 0.173 134.03479 0.221 135.066437 0.278 136.05043 0.293 143.06015 0.138 145.050766 0.222 145.075974 0.348 147.066315 0.217 149.700485 0.146 149.703293 0.174 149.708374 0.176 149.70993 0.245 149.712463 0.57 149.716141 1.095 149.718536 0.655 149.720963 0.265 149.724167 0.134 149.727356 0.209 159.066345 0.208 160.061829 0.131 161.045715 0.457 161.082291 0.18 162.07756 0.139 163.06131 0.303 168.076584 0.426 173.520721 0.495 173.524475 0.621 173.526764 0.523 173.531342 0.342 177.051025 0.402 178.072449 0.353 182.040192 0.145 183.087616 1.735 184.055756 0.208 186.982361 1.276 188.056396 0.429 190.07225 1.339 198.090103 0.705 198.982422 2.404 199.098175 0.427 200.056564 0.148 202.072464 0.687 215.067764 1.119 216.088104 2.582 217.083176 0.527 231.098923 0.431 232.056 0.202 236.049469 0.19 241.083389 0.974 247.129456 0.305 253.076508 0.142 254.0401 0.277 255.048264 0.141 256.055786 0.589 257.06369 0.29 258.059052 0.18 258.071442 0.491 258.109833 10.193 259.066559 0.208 259.079193 0.293 260.049622 0.289 260.074493 0.432 261.0448 0.148 261.11322 1.45 262.064972 0.15 263.060608 0.448 264.068329 0.453 265.076202 0.382 266.083984 0.427 267.047882 0.182 267.091644 0.143 271.067047 0.387 272.074524 0.163 273.08252 0.46 274.090302 0.323 275.125336 0.845 280.056213 0.164 281.051331 0.287 282.059113 0.387 282.071808 0.286 283.066986 0.754 284.074738 1.852 284.125275 0.354 285.082489 0.832 286.090363 1.383 287.098206 1.133 288.120056 0.275 289.076233 0.254 290.084137 0.374 290.136444 1.169 291.072784 0.238 291.07959 0.386 291.092346 0.19 292.080902 0.187 292.087372 0.198 294.059296 0.168 295.066986 0.369 297.08252 0.708 298.078033 0.234 298.090271 0.341 299.098267 0.34 301.05719 0.194 302.065369 0.548 302.136139 28.156 303.07312 0.519 304.080811 0.568 305.088684 0.761 306.058258 0.153 307.066864 0.451 308.062256 0.188 308.074677 0.918 309.070007 0.949 309.082428 0.863 310.077881 0.851 310.090332 2.221 311.085663 1.515 311.097961 1.399 312.093384 2.662 312.105774 0.461 313.100983 0.924 314.108887 0.468 322.077759 0.17 326.108795 0.39 327.116272 0.52 329.088623 0.295 330.084381 0.14 330.096252 0.369 331.091644 0.656 332.099426 0.663 338.096344 0.172 339.104004 0.292 344.099731 0.143 346.115082 0.253 353.119781 0.674 354.127228 5.204 355.135132 17.702999 357.094604 0.243 359.109955 0.407 360.117737 0.352 372.118011 0.406 373.125824 3.879 374.133606 33.823002 400.136841 7.553 401.021454 0.678 401.045593 0.627 401.14447 100.0 401.175293 0.183 401.243805 0.504 401.268463 0.728 401.303833 0.298 402.14801 0.369 442.18222 0.275 488.110382 4.843 505.968689 0.429 506.145111 56.969002 506.319733 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010147125 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147125 SCANS=17401 41.569233 0.697 41.571487 0.497 44.570263 1.871 44.572762 1.843 56.236279 1.013 56.239784 1.211 108.05555 0.722 113.070808 0.464 163.061249 0.303 168.076584 0.426 173.52034 0.495 173.524887 0.565 173.528046 0.523 173.531342 0.342 178.072449 0.353 183.087616 1.735 186.982361 1.276 188.056122 0.429 190.072144 1.339 198.090103 0.705 198.982422 2.404 199.098175 0.427 202.07254 0.687 215.067749 1.119 216.088089 2.582 217.083008 0.527 231.098984 0.431 241.08345 0.974 247.129456 0.305 258.109772 10.193 261.113098 1.45 275.125336 0.845 284.125122 0.354 288.120056 0.275 290.136536 1.169 302.136139 28.156 327.116272 0.52 353.119904 0.674 354.127197 5.204 355.135132 17.702999 359.110046 0.407 360.117737 0.352 373.125824 3.879 374.133606 33.823002 400.136841 7.553 401.021454 0.678 401.045593 0.627 401.14447 100.0 401.243805 0.504 401.268463 0.728 401.303833 0.298 402.14801 0.369 442.18222 0.275 488.110382 4.843 505.968689 0.429 506.145111 56.969002 506.319733 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010147126 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147126 SCANS=17402 41.569233 1.292 41.571487 0.922 44.570354 2.207 44.572876 1.482 108.05555 1.338 113.070808 0.861 163.061249 0.562 168.076584 0.789 173.528046 0.969 178.072449 0.654 183.087799 3.216 186.982544 2.365 188.056122 0.795 190.072144 2.481 198.090103 1.307 198.982452 4.456 199.098175 0.791 202.07254 1.273 215.067749 2.074 216.088181 4.786 217.083008 0.976 231.098984 0.799 241.08345 1.806 247.129456 0.565 258.109833 18.891001 261.113098 2.687 275.125275 0.81 284.125122 0.655 290.13681 1.67 302.13623 19.413 327.116272 0.964 353.119904 1.249 354.127197 9.644 355.135193 32.807999 359.110046 0.754 360.117737 0.652 373.125824 7.189 374.133606 62.681 400.136749 13.998 401.14447 100.0 402.148468 0.56 END IONS BEGIN IONS TITLE=CCMSLIB00010147127 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147127 SCANS=17403 56.236279 1.777 56.239784 2.125 173.52034 0.869 173.524078 0.992 302.136017 5.627 401.145996 1.603 488.110382 8.501 505.968689 0.752 506.145111 100.0 506.319733 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010147128 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147128 SCANS=17404 44.570206 1.871 44.572708 1.843 173.525757 0.52 173.531342 0.342 183.087112 0.662 186.982086 0.899 198.9823 0.613 216.087387 0.344 258.10965 3.858 275.125366 0.845 288.120056 0.275 290.136322 1.169 302.136108 28.156 355.133514 0.624 374.133606 4.655 400.137421 0.868 401.021454 0.678 401.045593 0.627 401.14444 100.0 401.243805 0.504 401.268463 0.728 401.303833 0.298 402.147644 0.369 442.18222 0.275 506.145233 7.47 END IONS BEGIN IONS TITLE=CCMSLIB00010147129 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147129 SCANS=17405 41.569233 1.292 41.571487 0.922 44.570362 2.207 44.572876 1.482 108.05555 1.338 113.070808 0.861 163.061249 0.562 168.076584 0.789 173.527374 0.969 178.072449 0.654 183.087799 3.216 186.982544 2.365 188.056122 0.795 190.072144 2.481 198.090103 1.307 198.982437 4.456 199.098175 0.791 202.07254 1.273 215.067749 2.074 216.088348 4.786 217.083008 0.976 231.098984 0.799 241.08345 1.806 247.129456 0.565 258.109863 18.891001 261.113098 2.687 275.125275 0.81 284.125122 0.655 290.13681 1.67 302.13623 19.413 327.116272 0.964 353.119904 1.249 354.127289 9.644 355.135162 32.807999 359.110046 0.754 360.117737 0.652 373.125793 7.189 374.133575 62.681 400.136658 13.998 401.144409 100.0 402.148468 0.56 END IONS BEGIN IONS TITLE=CCMSLIB00010147130 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147130 SCANS=17406 56.236279 1.777 56.239796 2.125 173.524078 0.992 302.136078 5.627 401.145996 1.603 488.110535 8.501 505.968689 0.752 506.14502 100.0 506.319733 0.683 END IONS BEGIN IONS TITLE=CCMSLIB00010147131 PEPMASS=506.146 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=MCE-DRUG NAME=ODM-203 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1 INCHI=InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3 INCHIAUX=ZJFCBQXPTQSTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147131 SCANS=17407 44.570213 1.871 44.572735 1.843 173.525757 0.52 183.087112 0.662 186.982086 0.899 198.9823 0.613 216.087387 0.344 258.109711 3.858 275.125366 0.845 288.120056 0.275 290.136322 1.169 302.136108 28.156 355.133514 0.624 374.133575 4.655 400.137421 0.868 401.021454 0.678 401.045593 0.627 401.14444 100.0 401.243805 0.504 401.268463 0.728 401.303833 0.298 402.147644 0.369 442.18222 0.275 506.145172 7.47 END IONS BEGIN IONS TITLE=CCMSLIB00010147138 PEPMASS=354.029 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=MCE-DRUG NAME=Aceclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147138 SCANS=17414 53.510574 0.213 53.761856 0.135 77.03862 0.106 79.021126 1.591 85.028214 0.279 115.054291 0.152 125.038673 0.256 126.046448 0.221 129.057312 0.144 140.049652 0.208 145.064957 0.246 149.700073 0.117 149.708176 0.183 149.715607 0.632 149.723679 0.222 150.046509 1.52 151.054321 5.972 152.04953 0.31 152.062149 2.082 153.057312 0.91 155.06041 0.12 169.064957 10.726 170.060211 0.358 173.522324 0.331 173.524734 0.355 177.057526 6.783 178.065323 16.018 179.060654 2.961 179.07312 31.896 179.080246 0.169 179.082428 0.21 180.080994 2.103 194.06015 0.403 196.075912 0.382 204.055923 0.183 213.03447 0.364 213.993835 0.385 214.003418 0.255 214.022934 0.222 214.026382 0.209 214.029984 0.604 214.032425 0.507 214.042068 100.0 214.051544 0.466 214.054276 0.646 214.057785 0.269 214.064362 0.144 214.090164 0.449 215.037567 0.353 215.040085 0.231 215.04985 60.889 215.059525 0.229 215.062042 0.39 215.067993 0.392 243.040421 0.137 250.018707 22.084999 278.013855 11.029 354.028992 1.435 END IONS BEGIN IONS TITLE=CCMSLIB00010147139 PEPMASS=354.029 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=MCE-DRUG NAME=Aceclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147139 SCANS=17415 79.021126 2.877 85.028214 0.504 173.525177 0.642 180.081055 2.563 213.993835 0.697 214.003418 0.461 214.04213 100.0 214.090164 0.811 215.049774 34.709999 215.067657 0.709 250.018692 39.932999 278.013855 19.941 354.028992 2.594 END IONS BEGIN IONS TITLE=CCMSLIB00010147140 PEPMASS=354.029 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=MCE-DRUG NAME=Aceclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147140 SCANS=17416 79.020927 1.44 173.525421 0.642 180.081055 2.563 213.993835 0.697 214.003418 0.461 214.042099 100.0 214.090164 0.811 215.049805 15.067 END IONS BEGIN IONS TITLE=CCMSLIB00010147141 PEPMASS=354.029 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=MCE-DRUG NAME=Aceclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147141 SCANS=17417 79.02121 7.379 85.028099 1.292 214.042709 5.369 215.049896 38.807999 250.018845 100.0 278.013977 51.144001 354.029053 6.654 END IONS BEGIN IONS TITLE=CCMSLIB00010147142 PEPMASS=354.029 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=MCE-DRUG NAME=Aceclofenac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147142 SCANS=17418 79.021149 5.889 85.028343 1.048 173.524902 1.454 214.04245 9.139 215.049713 86.921997 215.067657 1.775 250.018539 100.0 278.013611 21.962 354.028748 1.205 END IONS BEGIN IONS TITLE=CCMSLIB00010147148 PEPMASS=355.14 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=MCE-DRUG NAME=Nesolicaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1 INCHIAUX=XPEHHUISIBFLHX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147148 SCANS=17424 41.026093 0.477 41.038582 2.764 42.010086 0.692 42.033791 0.996 45.033333 2.442 50.015095 0.635 51.022938 25.396999 53.038471 21.808001 54.033718 4.386 55.0177 5.243 56.049278 4.802 63.022903 7.382 65.038452 1.819 67.041504 4.425 67.053917 1.062 68.025627 5.494 68.049309 21.041 69.033295 1.701 69.044418 2.029 70.064796 4.092 75.022903 0.495 77.038483 18.267 78.033714 3.97 80.049149 3.954 81.033257 8.332 81.044739 1.049 82.028465 2.445 83.036263 1.933 85.039421 1.646 89.038498 32.688999 90.03376 0.767 91.054062 7.05 93.033348 0.661 93.069717 2.021 94.064934 1.965 95.036354 3.719 95.049011 47.152 95.060143 4.347 96.04425 55.118 97.039352 9.947 98.059875 1.083 103.054062 2.42 104.049316 2.056 105.033356 1.761 105.044586 6.621 111.054832 1.263 115.054153 0.969 116.049347 46.347 117.057159 1.777 118.065102 1.215 120.044334 0.526 121.039436 3.584 121.075806 1.13 122.059891 11.899 122.069916 1.035 123.055069 28.103001 125.070618 3.383 128.049454 0.736 129.044571 0.455 130.065094 2.827 132.080566 2.795 138.06601 2.087 140.049545 0.842 141.065765 3.971 143.073135 1.072 144.037857 0.394 144.044296 100.0 144.054108 1.159 144.079819 1.117 145.052124 2.232 146.059906 4.314 147.055237 2.477 148.062973 1.491 149.070847 59.73 149.699142 0.585 149.703247 0.958 149.70755 1.474 149.712601 1.701 149.715317 2.702 149.71843 0.773 149.720413 1.673 149.725159 1.526 149.729446 0.914 149.733597 0.619 149.737595 0.443 154.065094 1.842 155.060303 1.837 156.068085 2.277 157.075989 1.492 158.059937 1.512 159.067871 0.866 160.063141 1.361 161.070923 1.893 162.054977 4.84 166.061035 4.035 166.097458 1.254 167.060547 0.462 167.081451 15.737 168.076492 1.099 169.07605 0.75 171.055283 1.947 172.039307 12.653 172.075714 2.204 173.071167 0.871 173.518494 1.151 173.522507 1.366 173.526001 1.129 184.063217 0.641 184.07579 1.71 184.107986 1.894 185.071014 77.710999 186.078873 7.82 187.050446 1.305 189.065796 2.772 192.076538 4.485 197.070938 6.586 198.078827 2.734 199.086655 23.882 200.094513 2.77 210.087219 3.727 211.086746 1.253 212.10199 1.08 213.102341 6.903 223.086945 0.723 225.102325 0.927 226.110199 1.693 227.081879 2.817 228.076859 0.802 238.097504 1.119 239.081665 0.709 239.10556 0.886 240.099014 0.595 240.113342 95.806999 241.097336 16.613001 255.1241 8.856 256.108124 69.481003 268.108276 8.062 269.093567 1.228 283.119598 6.324 309.134796 5.7 311.114075 10.465 327.145172 7.842 337.129395 10.754 355.139648 58.886002 END IONS BEGIN IONS TITLE=CCMSLIB00010147149 PEPMASS=355.14 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=MCE-DRUG NAME=Nesolicaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1 INCHIAUX=XPEHHUISIBFLHX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147149 SCANS=17425 41.038437 1.857 42.033733 0.996 45.033333 2.442 51.022732 1.744 53.03838 21.808001 54.033585 3.868 55.017654 5.243 56.049278 4.802 65.038315 1.819 67.041405 4.425 67.053917 1.062 68.049171 21.041 69.033241 1.701 69.044418 2.029 70.064796 4.092 77.038345 6.291 78.033478 2.669 80.049103 3.954 81.03318 8.332 81.044739 1.049 82.028465 2.445 83.036263 1.933 85.039421 1.646 89.038261 2.245 91.053932 7.05 93.069641 2.021 94.064873 1.965 95.036263 3.719 95.048836 24.854 95.060066 4.347 96.044113 55.118 97.039345 9.947 98.059875 1.083 103.053894 2.42 104.049316 2.056 105.033333 1.761 105.044472 4.978 111.054832 1.263 116.04924 45.522999 117.05703 1.399 121.039436 3.584 121.075806 1.13 122.05986 11.899 122.069916 1.035 123.055069 28.103001 125.070618 3.383 130.065125 1.785 132.080566 2.795 138.06601 2.087 141.065765 3.971 143.073135 1.072 144.044266 100.0 144.054535 1.159 144.079239 1.117 146.059906 4.314 148.062866 1.491 149.070831 59.73 161.070908 1.893 162.055054 4.84 166.061035 4.035 166.097458 1.254 167.081451 15.737 168.076492 1.099 171.055252 1.353 172.039307 12.653 173.518494 1.151 184.107986 1.894 185.071091 34.654999 186.078903 7.82 187.050659 1.153 189.065796 2.772 192.076538 4.485 197.070908 4.449 198.078903 2.092 199.086761 8.329 210.087219 3.727 211.086777 1.253 212.10199 1.08 213.102524 3.805 227.081879 2.817 238.097626 1.119 240.113464 51.874001 241.097382 9.074 255.124237 5.28 256.108307 39.108002 268.108276 8.062 269.093567 1.228 283.119598 6.324 309.134796 5.7 311.114075 10.465 327.145172 7.842 337.129395 10.754 355.139648 58.886002 END IONS BEGIN IONS TITLE=CCMSLIB00010147150 PEPMASS=355.14 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=MCE-DRUG NAME=Nesolicaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1 INCHIAUX=XPEHHUISIBFLHX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147150 SCANS=17426 41.038437 1.857 42.033733 0.996 45.033333 2.442 51.022732 1.744 53.038372 21.808001 54.033585 3.868 55.017654 5.243 56.049274 4.802 65.038315 1.819 67.041405 4.425 67.053917 1.062 68.049164 21.041 69.033241 1.701 69.044418 2.029 70.064774 4.092 77.038345 6.291 78.033478 2.669 80.04908 3.954 81.03318 8.332 81.044739 1.049 82.028465 2.445 83.036263 1.933 85.039421 1.646 89.038261 2.245 91.053909 7.05 93.069588 2.021 94.064873 1.965 95.036247 3.719 95.048843 24.854 95.060051 4.347 96.044075 55.118 97.039314 9.947 103.053894 2.42 104.049316 2.056 105.033333 1.761 105.044472 4.978 111.054779 1.161 116.049232 45.522999 117.05703 1.399 121.039436 3.584 122.05986 6.402 123.055054 23.148001 130.065125 1.785 132.080551 2.795 138.06601 2.087 143.073135 1.072 144.044266 100.0 144.054535 1.159 144.079239 1.117 146.060257 1.801 148.062866 1.491 149.070908 5.568 162.055023 4.84 166.061035 4.035 167.08107 1.085 171.055161 1.251 172.03949 1.936 185.071106 34.654999 192.076385 1.377 197.070953 2.832 198.078857 2.092 199.086777 8.329 211.086868 1.171 213.10257 2.251 240.113785 8.356 END IONS BEGIN IONS TITLE=CCMSLIB00010147151 PEPMASS=355.14 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=MCE-DRUG NAME=Nesolicaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1 INCHIAUX=XPEHHUISIBFLHX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147151 SCANS=17427 53.038467 3.701 56.049286 2.751 68.049271 2.925 70.064911 1.533 80.049179 1.828 91.054001 3.286 93.069695 2.925 95.036293 5.366 95.048752 2.084 95.060196 2.778 96.044167 49.396999 97.039398 8.948 98.059875 1.683 111.054878 1.962 116.049355 4.801 121.075806 1.756 122.059875 18.483 122.069916 1.608 123.055122 43.653999 125.070641 5.255 132.080597 2.607 141.065842 6.168 144.044312 100.0 146.059891 6.702 149.070923 92.779999 161.070908 2.941 162.055099 3.558 166.06105 3.435 166.097321 1.947 167.081558 24.445 168.076492 1.708 171.055328 2.101 172.039368 19.655001 173.518494 1.787 184.108414 2.145 185.071152 26.106001 186.079117 12.147 187.050659 1.792 189.065933 4.306 192.076813 6.966 197.071014 6.91 198.07901 1.643 199.086716 5.549 210.087448 5.789 211.086685 1.947 212.10199 1.677 213.102585 5.911 227.08226 4.376 238.09726 1.739 240.113647 80.577003 241.097717 14.094 255.124435 8.201 256.108521 60.747002 268.108704 10.064 269.093567 1.908 283.120209 6.973 309.135284 5.178 311.115204 5.277 327.146057 4.543 337.130646 4.444 355.140594 10.845 END IONS BEGIN IONS TITLE=CCMSLIB00010147152 PEPMASS=355.14 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=MCE-DRUG NAME=Nesolicaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1 INCHIAUX=XPEHHUISIBFLHX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147152 SCANS=17428 95.036194 1.842 95.059921 1.94 96.044121 16.709999 97.039337 3.953 122.059822 5.51 123.054985 21.188 125.070557 1.892 141.065582 2.755 144.044128 31.836 146.059631 3.332 149.070709 77.176003 166.09761 1.859 167.081345 18.978001 172.039139 10.582 184.107666 3.216 185.070755 8.935 186.078629 9.791 189.065598 3.482 192.076065 3.54 197.07045 2.281 210.086548 2.136 213.102173 1.825 227.080917 1.948 238.098022 1.693 240.113068 54.390999 241.096893 10.834 255.123993 7.085 256.107849 32.403999 268.107941 13.691 283.119171 10.74 309.134491 9.68 311.113708 17.771 327.144836 13.318 337.129059 18.261999 355.139526 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147153 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147153 SCANS=17429 41.038635 0.149 41.576294 0.595 41.578594 0.462 42.03392 0.156 43.017899 0.225 51.022957 1.264 52.018211 1.566 53.002197 0.198 53.018887 0.206 53.021973 0.192 53.038609 1.748 54.010017 0.453 55.017857 0.401 55.054249 0.287 63.022915 0.496 65.034882 0.092 65.038544 49.276001 65.041138 0.238 78.033798 3.863 79.041611 0.785 80.049393 8.326 81.057266 0.308 83.049103 0.114 86.015038 0.101 87.022858 0.217 88.018143 0.117 88.030693 0.275 89.038521 0.17 91.054199 0.213 92.042648 0.192 92.046021 0.314 92.049416 77.905998 92.052109 0.9 92.055405 0.703 92.05957 0.42 92.062813 0.409 93.044624 0.12 93.052841 0.115 93.05722 1.371 94.065048 0.179 95.04911 0.19 96.044357 2.051 103.054214 0.128 104.049461 0.131 105.044678 4.115 106.028633 0.774 106.065094 0.152 107.060265 0.547 108.044357 1.757 108.068123 2.057 109.075928 0.242 110.060005 1.15 112.030571 0.117 113.038513 0.752 114.033783 0.338 114.046349 0.123 115.054207 0.415 116.049446 0.231 117.04464 0.128 117.057297 0.14 117.069763 0.098 118.052513 0.251 118.065079 0.317 119.060303 0.144 119.072914 0.158 121.039558 1.952 121.076012 0.743 124.039192 0.329 128.049438 0.421 129.044678 0.246 129.057312 0.156 130.05249 0.205 130.065079 1.051 131.060349 0.359 131.073074 0.218 132.056839 0.137 132.068146 0.464 133.039642 1.28 133.076004 0.588 134.06012 0.144 134.096436 0.106 138.033813 0.217 139.041595 0.238 140.034271 0.122 140.049454 4.425 140.052673 0.097 141.044632 0.191 141.057236 0.382 142.052567 0.218 142.065155 0.281 143.06041 0.137 144.068115 0.208 144.080734 0.4 145.075958 1.887 146.059906 0.146 146.083817 1.605 146.096146 0.103 147.055176 0.124 147.091721 0.886 148.09938 0.647 149.698593 0.106 149.705261 0.253 149.71138 0.285 149.713989 0.237 149.716675 0.327 149.719345 0.087 149.723282 0.264 149.726303 0.144 149.730164 0.16 153.044754 0.088 155.060303 1.822 156.068146 1.189 157.05217 0.284 157.076035 1.661 158.059952 0.298 159.05542 0.242 161.107285 0.703 162.115265 0.212 163.122971 8.491 164.107056 0.121 165.044785 0.271 166.052597 1.537 167.06044 3.879 168.044556 0.147 168.068268 2.412 169.06366 0.159 169.076141 1.235 170.060196 0.177 173.517975 0.207 173.52092 0.227 173.523819 0.461 173.526382 0.131 175.123474 0.234 182.066483 0.087 182.071411 3.081 183.05542 0.641 183.057632 0.193 183.079208 5.155 184.063202 0.86 184.065292 0.297 184.087067 9.286 185.071045 2.281 186.10321 0.208 189.102264 4.999 193.063492 0.397 194.07135 1.61 195.055405 4.681 195.076797 0.24 195.078949 0.112 196.063263 1.013 210.066299 0.173 211.07431 1.295 212.020859 0.207 212.034607 0.742 212.04425 0.679 212.070038 0.163 212.082062 100.0 212.091599 0.13 212.093964 0.245 212.120529 0.401 212.129959 0.744 213.066071 0.294 213.085358 0.433 249.113251 0.241 267.124664 0.364 356.187134 0.234 374.19693 30.202999 374.238678 0.464 END IONS BEGIN IONS TITLE=CCMSLIB00010147154 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147154 SCANS=17430 41.576294 0.595 41.578594 0.462 53.018887 0.206 53.021973 0.192 65.038445 3.56 78.033676 0.219 79.041565 0.209 80.049316 7.438 92.042648 0.192 92.049339 38.91 92.055557 0.703 92.05957 0.42 92.062813 0.409 93.057175 1.371 96.044373 0.396 105.04467 1.268 106.028488 0.481 107.060234 0.547 108.044357 1.716 108.068108 2.057 110.059906 0.398 121.039558 1.952 121.07618 0.204 124.039062 0.329 131.073196 0.218 133.039627 1.28 146.083908 0.401 147.091873 0.732 157.076111 1.496 161.107285 0.317 162.115265 0.212 163.123062 4.427 167.060623 1.953 168.068466 0.859 169.076263 1.117 173.517975 0.207 173.520126 0.227 173.523987 0.461 175.123474 0.234 182.072266 0.284 183.057632 0.193 183.079315 3.17 184.065292 0.297 184.08725 7.238 185.071136 1.705 186.10321 0.208 189.10228 4.999 194.071564 0.573 195.055557 3.281 195.076797 0.24 196.06337 1.013 211.074417 1.295 212.020859 0.207 212.034607 0.742 212.04425 0.679 212.082092 100.0 212.120529 0.401 212.129959 0.744 213.085373 0.433 249.113251 0.241 267.124664 0.364 356.187134 0.234 374.19693 30.202999 374.238678 0.464 END IONS BEGIN IONS TITLE=CCMSLIB00010147155 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147155 SCANS=17431 65.038422 8.702 78.033676 0.535 79.041565 0.511 80.049278 18.181999 92.049271 95.114998 92.055557 1.717 92.05957 1.027 92.062813 1.001 93.057121 3.352 96.044373 0.968 105.044579 3.099 106.028488 1.176 107.060234 1.338 108.044258 4.195 108.068062 5.029 110.059906 0.972 121.039505 4.772 121.07618 0.498 124.039062 0.803 131.073196 0.534 133.039566 3.13 146.083908 0.98 147.091812 1.789 157.07608 3.657 161.107269 0.776 163.123047 9.004 167.060547 4.775 168.068466 2.099 169.076218 2.73 173.523987 1.126 175.123474 0.572 182.072266 0.695 183.057632 0.471 183.07933 7.75 184.065292 0.725 184.08725 17.691999 185.071121 4.167 189.102478 1.996 194.071579 1.4 195.055573 8.02 195.076797 0.587 196.063385 2.476 211.074509 3.165 212.08223 100.0 212.130035 0.707 249.113251 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010147156 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147156 SCANS=17432 41.576294 1.836 41.578594 1.428 163.122772 5.75 173.517975 0.638 189.102127 15.432 212.081711 100.0 213.085205 0.893 374.196899 93.239998 374.238678 1.432 END IONS BEGIN IONS TITLE=CCMSLIB00010147157 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147157 SCANS=17433 53.018887 0.206 53.021973 0.192 65.038658 0.359 80.0495 1.518 92.042648 0.192 92.049553 12.308 93.057503 0.24 105.045273 0.187 108.044525 0.971 108.068283 0.501 121.039696 0.72 133.039764 0.528 147.09201 0.313 157.076294 0.231 161.107315 0.186 162.115265 0.212 163.123184 4.427 167.061188 0.258 169.076355 0.49 173.520126 0.227 183.079224 0.776 184.087265 3.024 185.071213 0.525 186.10321 0.208 189.102539 2.435 194.071533 0.221 195.055511 1.112 196.063263 0.197 211.07402 0.325 212.020859 0.207 212.034607 0.742 212.04425 0.679 212.082153 100.0 212.120529 0.401 212.129929 0.744 213.085495 0.433 267.124664 0.364 356.187134 0.234 374.199646 0.255 END IONS BEGIN IONS TITLE=CCMSLIB00010147158 PEPMASS=213.982 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=MCE-DRUG NAME=chloroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Cl)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=WDFKMLRRRCGAKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147158 SCANS=17434 41.02607 0.194 44.753452 0.139 46.968376 0.265 48.984005 0.437 51.022991 0.21 52.018234 0.115 53.496803 0.261 55.017925 0.11 57.934765 0.703 61.007309 0.51 62.015114 5.228 63.02293 7.352 64.018181 0.837 64.030777 0.378 65.026001 0.326 65.038567 0.261 72.983932 11.597 74.015106 0.164 74.99958 0.15 75.022919 0.402 76.01815 0.151 77.038475 0.173 78.033836 0.132 79.041611 0.59 86.01506 0.294 87.022919 1.35 88.018173 1.578 88.030731 8.608 89.026054 0.179 89.038559 19.474001 89.041374 0.299 90.033798 0.579 91.041756 0.107 95.04911 0.112 96.044395 0.285 96.983948 4.052 98.99958 1.042 104.049438 0.884 105.05732 0.362 114.031532 0.119 114.033829 6.591 115.041649 15.595 115.043678 0.145 116.049477 9.322 116.051514 0.138 122.994194 0.268 122.99958 37.341 123.002846 0.275 123.006355 0.169 123.010109 0.141 123.994843 1.056 124.007416 1.325 124.018196 0.167 126.010506 0.303 132.044418 1.749 133.052216 2.986 134.060059 20.059999 134.062546 0.188 144.044464 3.122 149.705872 0.151 149.709457 0.241 149.712616 0.192 149.715988 0.362 149.718246 0.283 149.720856 0.242 149.728775 0.159 149.982437 0.281 150.001389 0.116 150.003433 0.477 150.010544 66.601997 150.016876 0.441 150.019562 0.159 151.011185 0.361 151.018326 55.615002 151.021088 0.904 151.025513 0.396 151.027527 0.168 153.959183 0.668 161.002853 0.372 161.047195 0.511 164.997757 2.069 166.005554 0.623 168.02121 8.321 173.523438 0.189 178.005585 1.837 179.001328 0.21 179.003998 0.35 179.006027 0.425 179.013382 71.427002 179.02269 0.489 212.974945 0.484 213.933838 0.738 213.943558 0.405 213.957855 0.246 213.964737 0.243 213.982422 100.0 214.020889 0.599 214.030731 0.652 214.044159 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010147159 PEPMASS=213.982 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=MCE-DRUG NAME=chloroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Cl)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=WDFKMLRRRCGAKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147159 SCANS=17435 53.496803 0.261 57.934765 0.703 90.033707 0.285 114.033844 1.352 115.041649 3.26 116.049637 0.237 122.999596 9.131 123.99501 0.335 126.010506 0.303 132.04451 0.85 134.059875 0.612 144.044479 1.139 149.709457 0.241 149.982437 0.281 150.010544 34.304001 151.018417 14.342 153.959183 0.668 161.002975 0.372 161.047165 0.4 164.997757 2.069 166.005554 0.623 168.021271 4.256 178.005676 0.843 179.013458 28.156 212.974945 0.484 213.933838 0.738 213.943558 0.405 213.957855 0.246 213.964737 0.243 213.982422 100.0 214.020889 0.599 214.030731 0.652 214.044159 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010147160 PEPMASS=213.982 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=MCE-DRUG NAME=chloroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Cl)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=WDFKMLRRRCGAKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147160 SCANS=17436 57.934765 2.049 90.033707 0.83 114.033844 3.94 115.041649 9.504 116.049637 0.691 122.999596 26.617001 123.99501 0.976 126.010506 0.884 132.04451 2.479 134.059875 1.783 144.044479 3.32 149.982437 0.82 150.010544 100.0 151.018417 41.810001 161.002975 1.084 161.047165 1.166 164.997757 6.031 166.005554 1.815 168.021271 12.406 178.005676 2.458 179.013474 82.080002 212.974945 1.411 213.957855 0.717 213.964737 0.71 213.982574 41.395 END IONS BEGIN IONS TITLE=CCMSLIB00010147161 PEPMASS=213.982 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=MCE-DRUG NAME=chloroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Cl)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=WDFKMLRRRCGAKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147161 SCANS=17437 53.496803 0.261 149.709457 0.241 153.959183 0.668 179.01329 0.259 213.933838 0.738 213.943558 0.405 213.982407 100.0 214.020889 0.599 214.030731 0.652 214.044159 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010147162 PEPMASS=213.982 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=MCE-DRUG NAME=chloroxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Oc1c(Cl)cc(Cl)c2c1nccc2 INCHI=InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHIAUX=WDFKMLRRRCGAKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147162 SCANS=17438 57.93491 2.062 90.033989 0.806 114.03392 3.965 115.041763 9.563 122.999725 26.783001 123.99501 0.982 126.010567 0.89 132.044662 2.495 134.060104 1.774 144.044601 3.042 149.982437 0.826 150.010651 100.0 151.018494 42.070999 161.00293 1.038 161.047195 1.13 164.997833 6.069 166.005768 1.806 168.021378 12.483 178.005707 2.473 179.013519 82.592003 212.97493 1.42 213.957855 0.722 213.982559 41.653 END IONS BEGIN IONS TITLE=CCMSLIB00010147163 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147163 SCANS=17439 40.517929 0.078 42.033901 0.135 43.017975 0.258 47.270725 0.212 51.023003 0.111 55.017963 0.259 55.054317 0.512 57.013554 0.695 59.029167 0.196 63.022957 1.377 65.038582 0.655 67.05426 3.999 70.021263 0.094 74.015091 0.119 75.022926 0.506 77.038673 0.325 79.054123 0.077 81.013519 0.252 81.069862 0.279 83.029152 1.769 87.022942 0.165 88.018135 0.121 89.038567 1.231 91.05423 1.476 93.069916 1.857 94.021294 0.139 95.04911 0.538 96.036934 0.304 98.015099 0.211 99.022934 0.631 100.030823 0.131 101.038574 0.162 107.029167 1.552 108.037003 0.075 109.044815 5.347 111.080536 0.593 113.038628 0.203 114.033852 0.077 114.046448 0.165 115.05423 18.829 115.059044 0.16 116.049469 0.168 119.049103 0.677 120.036972 1.177 121.032249 0.081 121.044815 1.373 122.039978 0.174 125.038567 3.061 127.041618 0.104 128.049515 0.109 129.044724 0.874 132.056992 0.126 133.044846 5.513 134.0401 4.654 134.052658 1.313 135.047897 0.371 135.060471 16.773001 135.062836 0.18 135.06662 0.147 136.055695 0.157 140.04953 0.486 141.057358 0.225 142.065201 1.859 143.049179 1.442 143.073151 0.1 144.037018 0.257 145.044861 1.471 146.04007 0.387 146.052658 0.995 147.047882 10.507 147.06044 0.214 148.055725 2.225 149.063614 0.161 149.702499 0.078 149.712494 0.15 149.715454 0.363 149.71817 0.183 149.724396 0.133 149.728348 0.087 150.034836 0.153 152.050659 0.63 153.044754 0.649 160.05574 0.204 160.075775 0.1 161.063599 9.401 162.064087 0.258 162.071426 34.548 162.079346 0.248 162.081833 0.124 163.055435 4.071 163.066757 0.269 164.05069 0.207 165.058594 0.111 169.076172 0.332 172.055923 2.06 173.051117 4.673 173.518387 0.137 173.522339 0.148 173.524384 0.415 173.528137 0.172 174.058945 7.999 175.066803 1.766 176.074509 0.107 178.066452 0.08 179.037872 0.077 187.066833 0.689 188.074753 0.134 189.058685 0.07 189.063751 0.093 189.066513 0.127 189.072174 0.678 189.074539 0.482 189.082382 100.0 189.092346 0.701 189.095383 0.261 189.097839 0.099 189.103607 0.089 189.114487 0.31 189.122665 0.415 191.061844 0.355 199.066849 0.232 201.082382 0.262 203.098068 0.181 253.113815 0.07 281.145233 2.408 299.155731 1.97 317.166138 27.507 317.25296 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010147164 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147164 SCANS=17440 43.017975 0.493 55.017963 0.495 55.054325 0.976 67.054268 7.625 77.038673 0.619 81.069862 0.532 91.054283 2.814 93.069931 3.541 95.049118 1.025 111.080559 1.131 115.054367 2.052 121.044937 0.927 133.045303 0.376 134.040268 1.064 135.060577 8.619 142.06546 1.387 147.047668 0.368 147.060471 0.409 148.055801 4.241 160.055786 0.345 161.063782 2.071 162.071548 26.174999 163.055237 0.528 163.067047 0.407 172.056122 2.316 173.051254 1.294 173.518387 0.26 173.524628 0.792 173.528137 0.329 174.059097 6.668 175.06691 3.344 187.067017 1.313 189.082443 100.0 189.114487 0.59 189.122665 0.791 191.061844 0.677 199.066986 0.443 201.082397 0.5 281.145447 3.073 299.155792 3.647 317.166138 52.445 317.25296 0.409 END IONS BEGIN IONS TITLE=CCMSLIB00010147165 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147165 SCANS=17441 43.017975 1.222 55.017963 1.226 55.054325 2.421 67.054268 18.91 77.038673 1.536 81.069862 1.319 91.054283 6.978 93.069954 8.782 95.049118 2.543 111.080658 1.079 115.054367 5.089 121.044937 2.299 133.045303 0.933 134.040268 2.639 135.060577 21.375 142.06546 3.439 147.047668 0.913 147.060471 1.013 148.055801 10.519 160.055786 0.856 161.063782 5.137 162.071548 64.917 163.055237 1.31 163.067047 1.011 172.056122 5.745 173.051254 3.21 173.524628 1.963 174.059097 16.538 175.066925 8.294 187.067017 3.257 189.082581 100.0 191.061691 1.221 199.066986 1.098 201.082397 1.24 END IONS BEGIN IONS TITLE=CCMSLIB00010147166 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147166 SCANS=17442 67.054253 1.038 93.069832 0.8 111.080521 1.131 162.071411 0.876 175.066849 1.303 187.067017 0.772 189.082413 100.0 189.114487 0.59 189.122665 0.791 191.061951 0.677 281.145477 3.073 299.155884 3.647 317.16629 17.25 END IONS BEGIN IONS TITLE=CCMSLIB00010147167 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147167 SCANS=17443 173.518387 0.497 173.528137 0.627 189.082397 69.072998 281.145264 1.457 299.155609 3.932 317.166077 100.0 317.25296 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010147169 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147169 SCANS=17445 43.017975 1.222 55.017963 1.226 55.054325 2.421 67.054268 18.91 77.038673 1.536 81.069862 1.319 91.054283 6.978 93.069954 8.782 95.049118 2.543 111.080658 1.079 115.054367 5.089 121.044937 2.299 133.045303 0.933 134.040268 2.639 135.060577 21.375 142.06546 3.439 147.047668 0.913 147.060471 1.013 148.055801 10.519 160.055786 0.856 161.063782 5.137 162.071548 64.917 163.055237 1.31 163.067047 1.011 172.056122 5.745 173.051254 3.21 174.059097 16.538 175.066925 8.294 187.067017 3.257 189.082581 100.0 191.061691 1.221 199.066986 1.098 201.082397 1.24 END IONS BEGIN IONS TITLE=CCMSLIB00010147170 PEPMASS=317.166 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=MCE-DRUG NAME=IDO-IN-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1 INCHIAUX=YGACXVRLDHEXKY-HJXMPXNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147170 SCANS=17446 173.528137 0.627 189.082397 69.072998 281.145264 1.457 299.155609 3.932 317.166016 100.0 317.25296 0.781 END IONS BEGIN IONS TITLE=CCMSLIB00010147171 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=MCE-DRUG NAME=5-R-Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1 INCHIAUX=KGFYHTZWPPHNLQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147171 SCANS=17447 46.968365 0.609 56.979393 0.186 70.994972 0.348 72.981476 0.385 72.983917 93.106003 72.986305 0.892 72.988319 0.238 77.038536 0.785 78.940384 0.679 80.979301 0.251 81.987137 3.499 91.054253 0.457 95.049118 1.721 98.989906 0.538 102.046387 0.28 103.054199 1.592 104.049484 0.353 105.044754 0.201 106.971748 0.317 116.956009 9.757 117.05732 0.222 118.065094 0.206 119.073044 0.177 129.057297 0.375 130.065063 5.992 131.06041 0.304 131.072952 0.513 132.080673 0.866 132.950989 0.977 133.075974 0.306 144.080826 0.256 144.94426 0.61 144.950882 100.0 144.957748 0.755 144.961411 0.844 146.083862 0.335 147.091568 0.284 148.075775 0.199 149.712845 0.313 149.71611 0.872 149.718842 0.543 149.720612 0.325 154.065125 0.359 159.091858 0.357 171.091843 0.915 172.099579 0.384 173.521515 0.222 173.524063 0.768 173.526428 0.366 173.530106 0.559 193.097076 0.574 199.992981 0.763 205.097229 3.563 231.113022 15.669 237.087311 1.647 274.119354 0.5 318.109131 0.668 436.074341 2.291 END IONS BEGIN IONS TITLE=CCMSLIB00010147172 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=MCE-DRUG NAME=5-R-Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1 INCHIAUX=KGFYHTZWPPHNLQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147172 SCANS=17448 72.983826 2.697 116.955795 1.114 130.064926 5.594 131.072968 1.053 132.080612 1.779 144.950745 100.0 144.961411 1.735 149.716354 0.79 149.719757 0.925 159.091858 0.734 171.091904 1.881 173.523956 1.369 173.530106 1.148 193.097076 1.179 199.992981 1.568 205.097168 3.289 231.113037 15.505 237.087311 3.383 274.119354 1.027 318.109131 1.372 436.074341 4.706 END IONS BEGIN IONS TITLE=CCMSLIB00010147173 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=MCE-DRUG NAME=5-R-Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1 INCHIAUX=KGFYHTZWPPHNLQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147173 SCANS=17449 144.950867 100.0 149.719757 2.244 199.993027 3.289 205.097305 2.474 231.11319 22.624001 237.087769 5.233 274.119293 2.166 318.109406 3.327 436.074341 11.416 END IONS BEGIN IONS TITLE=CCMSLIB00010147174 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=MCE-DRUG NAME=5-R-Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1 INCHIAUX=KGFYHTZWPPHNLQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147174 SCANS=17450 72.983826 2.697 116.955795 1.114 130.064972 5.594 131.072968 1.053 132.080612 1.779 144.950806 100.0 144.96109 1.735 149.716354 0.79 159.091858 0.734 171.091904 1.881 173.523956 1.369 193.097137 0.758 205.097198 2.807 231.113449 1.353 END IONS BEGIN IONS TITLE=CCMSLIB00010147175 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=MCE-DRUG NAME=5-R-Rivaroxaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1 INCHIAUX=KGFYHTZWPPHNLQ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147175 SCANS=17451 130.064697 1.068 144.950607 100.0 144.962021 0.997 173.530106 1.288 193.097031 1.322 199.99295 1.759 205.097092 3.689 231.1129 17.391001 237.087021 3.794 274.119385 1.152 318.108704 1.003 END IONS BEGIN IONS TITLE=CCMSLIB00010147176 PEPMASS=522.319 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=MCE-DRUG NAME=BI 2536 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 INCHI=InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 INCHIAUX=XQVVPGYIWAGRNI-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147176 SCANS=17452 42.033901 0.694 45.354374 1.715 45.35651 2.027 55.054226 0.683 70.064911 1.897 92.024277 0.67 96.080505 1.607 98.096184 3.463 106.039986 2.938 118.05249 0.603 133.050903 0.524 143.047852 1.014 144.05571 1.059 149.712433 1.176 149.715698 3.031 149.71875 1.434 149.722351 0.496 151.061478 3.281 156.055649 0.736 169.050919 1.053 173.069778 1.113 173.52124 1.875 173.522385 1.488 173.524918 2.174 173.526703 0.832 173.530365 1.442 183.066849 0.651 184.074371 0.546 185.082291 0.611 196.061752 0.991 209.070038 0.504 210.077667 3.501 211.061737 0.689 211.085449 5.842 212.093292 11.483 239.080429 0.589 240.088211 2.097 260.1633 2.979 268.083069 2.919 269.127777 1.44 276.109619 0.686 281.127289 1.798 282.099243 1.589 282.135223 1.75 283.10672 12.641 296.077484 1.297 296.114868 1.647 297.122345 19.962 310.09317 1.289 312.145935 40.247002 324.145447 1.075 340.14035 20.611 349.18924 3.567 351.169525 1.114 365.184662 2.22 380.208679 9.119 408.203033 100.0 522.318054 48.775002 END IONS BEGIN IONS TITLE=CCMSLIB00010147177 PEPMASS=522.319 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=MCE-DRUG NAME=BI 2536 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 INCHI=InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 INCHIAUX=XQVVPGYIWAGRNI-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147177 SCANS=17453 45.354374 1.755 45.356937 2.074 70.064911 1.941 96.080505 1.645 98.096085 3.543 173.52034 1.919 173.526398 2.097 173.530365 1.476 260.1633 3.048 268.083069 2.987 269.127777 1.474 281.127289 1.839 282.099243 1.626 282.135223 1.791 283.10672 12.934 296.077484 1.328 296.114868 1.685 297.122345 20.426001 310.09317 1.319 312.145935 41.181999 324.145447 1.1 340.14035 21.09 349.18924 3.65 351.169525 1.139 365.184662 2.271 380.208679 9.331 408.203156 100.0 522.318054 49.908001 END IONS BEGIN IONS TITLE=CCMSLIB00010147178 PEPMASS=522.319 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=MCE-DRUG NAME=BI 2536 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 INCHI=InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 INCHIAUX=XQVVPGYIWAGRNI-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147178 SCANS=17454 70.064911 4.713 96.080505 3.994 98.0961 8.604 173.530365 3.583 260.1633 7.402 268.083069 7.253 269.127777 3.579 281.127289 4.466 282.099243 3.947 282.135223 4.348 283.10672 31.408001 296.077484 3.224 296.114868 4.093 297.122345 49.599998 310.09317 3.203 312.145935 100.0 324.145447 2.672 340.14035 51.212002 349.18924 8.863 351.169525 2.767 365.184662 5.515 380.208679 22.658001 408.203308 75.242996 END IONS BEGIN IONS TITLE=CCMSLIB00010147179 PEPMASS=522.319 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=MCE-DRUG NAME=BI 2536 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 INCHI=InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 INCHIAUX=XQVVPGYIWAGRNI-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147179 SCANS=17455 45.354374 1.755 45.356937 2.074 98.096054 2.119 173.52034 1.919 408.203156 100.0 522.318115 10.39 END IONS BEGIN IONS TITLE=CCMSLIB00010147180 PEPMASS=522.319 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=MCE-DRUG NAME=BI 2536 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 INCHI=InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 INCHIAUX=XQVVPGYIWAGRNI-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147180 SCANS=17456 173.526398 4.201 408.202972 76.601997 522.318054 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147181 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147181 SCANS=17457 40.502312 0.122 40.754601 0.155 41.006645 0.165 42.033916 1.405 44.04958 39.183998 45.005424 0.153 46.968353 0.294 48.983994 0.408 50.015137 9.582 51.022945 7.46 52.018188 0.232 52.030766 2.25 53.002167 0.227 53.038605 0.16 56.049519 5.545 57.069923 0.117 58.065166 0.501 59.060417 2.842 60.749992 0.214 61.007263 0.162 62.015099 3.376 62.963177 0.168 63.022907 3.958 64.018158 0.321 65.026001 0.168 65.038521 0.152 66.046356 0.685 67.041656 0.139 68.049553 0.652 70.065125 1.705 71.507904 0.254 72.080872 0.427 72.98391 13.361 74.015053 19.271999 74.999565 0.208 75.010307 2.973 75.022888 15.774 75.025345 0.184 76.018135 1.036 76.030701 6.944 77.002136 5.733 77.02597 0.853 77.038544 2.031 78.033791 1.202 78.046379 0.752 79.021271 0.264 79.041641 0.157 80.049812 0.198 82.065155 0.319 83.060448 0.204 84.983879 0.286 86.015076 0.216 86.059982 0.286 87.010445 0.115 87.022888 1.48 88.018127 2.097 88.030708 4.211 89.038544 5.001 90.033791 0.42 90.046364 4.635 91.008583 0.199 91.054207 2.873 92.049461 0.13 94.041275 0.238 95.04911 1.576 95.06044 1.033 96.04435 0.338 96.983932 4.421 98.015045 1.886 98.99958 1.391 99.0103 3.626 99.022873 11.818 99.025818 0.219 100.01812 7.8 100.030678 11.476 100.075668 6.693 100.083397 0.25 101.025948 2.727 101.038567 3.249 102.033829 1.308 102.046371 17.423 103.041649 0.323 104.049492 3.319 105.044769 0.306 105.057289 0.114 108.983902 0.739 109.044907 3.114 110.071159 0.325 110.999611 0.312 112.018097 0.279 114.033813 5.493 115.041634 9.738 115.054268 0.139 116.049461 3.602 117.033524 0.266 117.057289 5.648 118.028694 0.622 118.041267 0.649 119.036545 0.171 119.049133 5.729 120.04435 1.267 121.039879 0.261 122.071487 0.463 122.999557 31.554001 123.00174 0.335 123.022301 5.022 123.994827 1.578 125.015259 1.322 126.033829 13.381 126.036095 0.116 127.031303 0.128 127.036087 0.532 127.041641 92.343002 127.043938 1.107 127.047127 0.786 127.050369 0.158 127.053566 0.145 128.043747 0.158 128.049469 46.000999 128.051819 0.753 128.054916 0.363 129.010162 0.795 129.044693 5.076 129.057266 14.502 129.059418 0.203 130.028839 0.114 130.039932 0.446 132.044418 0.562 133.052231 0.305 134.999649 4.677 136.007416 0.26 137.015244 4.918 138.01062 1.459 139.005753 0.555 144.044449 6.914 144.068207 0.516 145.052246 2.114 146.060043 0.861 149.002686 0.123 149.699463 0.148 149.708176 0.215 149.713669 0.217 149.716171 0.656 149.71817 0.174 149.723221 0.257 149.73175 0.116 150.001266 0.267 150.003372 0.669 150.007843 0.231 150.010529 100.0 150.017181 0.563 150.020859 0.179 151.018356 3.098 152.026184 0.594 153.010208 1.453 154.040009 11.054 154.972046 0.25 156.055603 0.198 160.039993 0.252 161.002792 0.379 161.047119 0.16 161.978958 0.406 162.00267 0.345 162.007446 0.655 162.01062 50.098999 162.013351 0.447 162.018555 0.287 162.042389 0.367 163.006012 3.967 163.007996 0.183 163.010284 0.542 163.018402 80.794998 163.026093 0.593 163.028641 0.185 163.050385 0.269 164.015762 0.194 164.018066 0.601 164.026215 82.750999 164.033356 0.589 164.036591 0.179 166.00563 5.047 167.013458 1.122 173.516922 0.315 173.521881 0.198 173.524338 0.301 177.034119 0.287 177.996262 0.31 177.998474 0.165 178.005585 51.911999 178.014603 0.394 179.013382 2.611 179.031494 0.19 179.037125 0.701 179.984375 0.397 179.99147 0.306 180.009338 0.172 180.011749 0.534 180.01384 0.329 180.017746 0.227 180.021255 74.135002 180.030441 0.485 180.058319 0.42 181.982849 0.843 182.025345 0.114 190.006561 0.331 190.016785 52.277 190.022049 0.11 190.024673 0.156 190.026886 0.303 190.029449 0.448 191.013947 0.254 194.990631 2.412 195.00853 0.433 205.05275 0.14 209.977829 3.158 210.985657 1.437 211.993469 10.104 225.959427 0.214 225.972626 53.731998 225.98558 0.267 226.024139 0.341 227.983032 0.172 227.988358 15.925 239.004166 0.305 240.093704 0.233 242.980316 0.182 242.984436 0.653 242.987381 0.42 242.999146 90.473999 243.010818 0.448 243.013718 0.59 243.017944 0.262 243.983185 0.813 266.117004 8.029 267.104553 0.466 268.26355 0.915 268.997528 0.311 269.014801 63.185001 269.028015 0.403 269.031769 0.407 269.082977 0.361 285.966614 0.578 285.98172 0.326 286.041473 96.096001 286.116119 0.699 286.136719 0.271 END IONS BEGIN IONS TITLE=CCMSLIB00010147182 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147182 SCANS=17458 42.033928 1.463 44.04958 40.776001 56.049519 5.77 58.065166 0.522 59.060417 2.957 68.049553 0.679 70.065125 1.774 71.507904 0.265 72.080872 0.444 75.023186 0.269 79.021271 0.274 80.049812 0.206 82.065155 0.332 83.060448 0.212 95.06044 1.075 100.075668 6.964 100.083397 0.26 102.034012 0.375 104.049545 3.454 105.044945 0.315 109.044907 3.24 110.071159 0.339 116.049652 0.484 121.039879 0.272 122.071487 0.481 123.022301 5.226 125.015564 0.364 126.034012 1.083 127.041748 38.800999 128.049652 1.886 129.057739 0.19 134.999924 0.598 138.010727 1.518 144.044571 1.949 144.068176 0.213 145.052261 1.016 149.717758 0.48 150.010727 15.289 151.018677 0.926 153.010223 0.438 154.040146 3.307 154.972046 0.26 160.039993 0.262 161.978958 0.423 162.010757 51.459999 162.013351 0.465 162.042389 0.382 163.006851 1.326 163.018616 42.047001 163.050385 0.279 164.026291 24.990999 166.005768 5.252 167.013565 1.167 173.516922 0.328 173.526276 0.301 178.005737 29.080999 179.013382 1.475 179.031494 0.198 179.984375 0.413 179.99147 0.318 180.021378 62.191002 180.058319 0.437 181.982849 0.877 190.016861 30.382999 191.013977 0.264 194.990677 2.51 195.009064 0.287 209.977829 3.286 210.985748 1.139 211.993469 10.515 225.972656 55.915001 226.024139 0.355 227.988419 10.336 239.004166 0.317 240.093704 0.242 242.999222 30.677999 266.117004 8.355 267.104553 0.485 268.263062 0.349 269.014893 55.223 269.082977 0.375 285.966614 0.601 285.98172 0.34 286.041473 100.0 286.116119 0.727 286.136719 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010147183 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147183 SCANS=17459 42.033951 2.352 44.049603 60.332001 56.049557 6.041 58.065166 0.42 59.060436 1.612 68.049553 1.091 70.06517 1.275 72.080803 0.315 75.023186 0.432 80.049812 0.331 83.060448 0.341 95.06044 1.729 100.075905 0.789 102.034012 0.603 104.049545 5.554 105.044945 0.507 109.044899 5.21 110.071159 0.545 116.049652 0.778 121.039879 0.437 122.071487 0.774 125.015564 0.586 126.034012 1.741 127.041748 62.389999 128.049652 3.032 129.057739 0.305 134.999924 0.962 138.010727 2.441 144.044571 3.134 144.068176 0.342 145.052261 1.634 149.717758 0.772 150.010727 24.583 151.018677 1.489 153.010223 0.704 154.040146 5.318 154.972046 0.419 160.039993 0.421 161.978958 0.68 162.010742 82.746002 162.042389 0.615 163.006851 2.132 163.018585 67.609001 163.050385 0.449 164.026428 19.497999 166.005798 8.445 167.013565 1.877 173.526276 0.484 178.005783 46.759998 179.013428 2.371 179.031494 0.318 179.984375 0.664 179.99147 0.512 180.021408 100.0 180.058319 0.703 181.982849 1.411 190.016922 48.855 191.013977 0.425 194.990677 4.036 195.009064 0.462 209.977982 2.157 210.985703 1.832 211.993713 4.774 225.972656 1.799 227.988525 5.113 240.093704 0.389 242.999374 16.068001 267.104553 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010147184 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147184 SCANS=17460 42.033909 2.21 44.049572 72.925003 56.049515 10.32 58.065193 0.933 59.060425 5.288 70.065132 3.173 72.080887 0.794 82.065155 0.593 100.075699 8.568 104.049553 0.818 109.044937 0.943 123.022324 8.384 162.011139 4.138 163.018616 10.893 164.026291 44.695 166.005585 1.195 173.516418 0.455 178.005676 41.205002 179.013306 1.425 180.021317 30.423 190.0168 31.34 209.977753 5.878 210.985794 1.543 211.993454 18.805 225.972672 100.0 226.024139 0.635 227.988434 18.485001 242.999207 54.865002 268.263062 0.624 269.014954 85.082001 269.081665 0.512 286.041626 41.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147185 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147185 SCANS=17461 42.033905 0.358 44.049553 21.174 56.04948 3.161 58.065136 0.474 59.060402 1.982 70.065071 0.976 71.507904 0.265 72.080887 0.374 79.021271 0.274 100.07563 6.964 100.083397 0.26 123.022278 5.226 162.013351 0.465 163.019455 1.299 164.02623 23.325001 173.517303 0.328 178.005707 3.646 180.021255 2.906 190.016739 2.308 209.977844 1.465 211.993423 8.318 225.972626 22.617001 227.988342 5.179 239.004166 0.317 242.999161 21.124001 266.117004 8.355 269.014862 55.223 269.083954 0.375 285.966614 0.601 285.98172 0.34 286.041443 100.0 286.116119 0.727 286.136719 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010147186 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147186 SCANS=17462 42.033951 2.352 44.049606 60.332001 44.0513 0.987 56.049557 6.041 58.065166 0.42 59.060436 1.612 68.049553 1.091 70.06517 1.275 72.080803 0.315 75.023186 0.432 80.049812 0.331 83.060448 0.341 95.06044 1.729 100.075905 0.789 102.034012 0.603 104.049545 5.554 105.044945 0.507 109.044899 5.21 110.071159 0.545 116.049652 0.778 121.039879 0.437 122.071487 0.774 125.015564 0.586 126.034012 1.741 127.041748 62.389999 128.049652 3.032 129.057739 0.305 134.999924 0.962 138.010727 2.441 144.044571 3.134 144.068176 0.342 145.052261 1.634 150.010727 24.583 151.018677 1.489 153.010223 0.704 154.040146 5.318 154.972046 0.419 160.039993 0.421 161.978958 0.68 162.010742 82.746002 162.042389 0.615 163.006851 2.132 163.018585 67.609001 163.050385 0.449 164.026428 19.497999 166.005798 8.445 167.013565 1.877 173.526276 0.484 178.005783 46.759998 179.013428 2.371 179.031494 0.318 179.984375 0.664 179.99147 0.512 180.021408 100.0 180.058319 0.703 181.982849 1.411 190.016922 48.855 191.013977 0.425 194.990677 4.036 195.009064 0.462 209.977982 2.157 210.985703 1.832 211.993713 4.774 225.972656 1.799 227.988525 5.113 240.093704 0.389 242.999374 16.068001 267.104553 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010147187 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147187 SCANS=17463 42.033909 2.21 44.049576 72.925003 44.051483 0.832 56.049538 10.32 58.065193 0.933 59.060425 5.288 70.065132 3.173 72.080887 0.794 82.065155 0.593 100.075722 8.568 104.049553 0.818 109.044937 0.943 123.022324 8.384 162.011139 4.138 163.018616 10.893 164.026291 44.695 166.005585 1.195 178.005676 41.205002 179.013306 1.425 180.021317 30.423 190.016785 31.34 209.977753 5.878 210.985794 1.543 211.993469 18.805 225.972672 100.0 226.024139 0.635 227.988434 18.485001 242.999207 54.865002 268.263062 0.624 269.014954 85.082001 269.081665 0.512 286.041595 41.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147188 PEPMASS=286.041 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=MCE-DRUG NAME=120615-25-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 INCHI=InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 INCHIAUX=OGKYMFFYOWUTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147188 SCANS=17464 42.033905 0.358 44.049557 21.174 56.049503 3.161 58.065136 0.474 59.060402 1.982 70.065071 0.976 71.507904 0.265 72.080887 0.374 79.021271 0.274 100.075653 6.964 100.083397 0.26 123.022278 5.226 162.013351 0.465 163.019455 1.299 164.02623 23.325001 178.005707 3.646 180.021255 2.906 190.016739 2.308 209.977844 1.465 211.993423 8.318 225.972626 22.617001 227.988342 5.179 239.004166 0.317 242.999146 21.124001 266.116974 8.355 269.014832 55.223 269.083954 0.375 285.966614 0.601 285.98172 0.34 286.041443 100.0 286.116119 0.727 286.136719 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010147189 PEPMASS=518.232 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=MCE-DRUG NAME=Pyronaridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c3c(cc(Cl)cc3)nc2cc1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147189 SCANS=17465 70.065002 25.878 149.697266 5.999 149.704758 12.094 149.712448 12.953 149.715515 54.841999 149.720078 21.976999 149.727905 13.811 173.516418 17.113001 173.5224 19.407 173.524918 30.249001 173.530579 18.599001 269.04776 16.636 270.043365 7.543 270.103119 6.011 287.104889 6.931 298.098053 83.486 312.113434 6.286 313.121552 22.268999 318.04303 18.245001 326.093018 51.952 332.058655 7.919 333.066376 13.89 340.107819 5.882 341.116333 73.978996 361.061127 12.481 376.0849 35.048 378.100739 15.007 447.15979 100.0 518.229309 14.152 END IONS BEGIN IONS TITLE=CCMSLIB00010147190 PEPMASS=518.232 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=MCE-DRUG NAME=Pyronaridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c3c(cc(Cl)cc3)nc2cc1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147190 SCANS=17466 70.064888 18.767 173.516418 17.113001 173.530579 18.599001 269.047577 16.636 298.098602 13.024 313.121735 22.268999 326.094055 16.051001 341.116699 53.397999 447.15979 100.0 518.229309 14.152 END IONS BEGIN IONS TITLE=CCMSLIB00010147191 PEPMASS=518.232 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=MCE-DRUG NAME=Pyronaridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c3c(cc(Cl)cc3)nc2cc1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147191 SCANS=17467 70.064888 35.145 173.516556 32.048 269.047577 31.153999 298.098602 24.391001 313.121735 41.703999 326.094055 30.059 341.116699 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147192 PEPMASS=518.232 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=MCE-DRUG NAME=Pyronaridine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c3c(cc(Cl)cc3)nc2cc1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147192 SCANS=17468 173.530579 25.525999 447.159943 100.0 518.229309 19.423 END IONS BEGIN IONS TITLE=CCMSLIB00010147194 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147194 SCANS=17470 40.01825 0.234 41.02607 6.852 41.038639 1.945 42.03389 0.538 43.054276 2.888 43.129326 0.312 44.049526 2.001 45.033546 2.136 46.015141 0.628 46.017406 0.535 48.016182 0.608 48.018665 0.513 53.013493 0.148 53.038586 0.364 54.033833 1.022 55.054188 0.315 56.049473 53.304001 56.05241 0.304 57.057327 0.29 58.065109 2.926 66.033791 0.263 68.049438 8.191 69.04464 0.144 70.03994 0.256 70.060768 0.282 70.065079 15.726 72.044342 0.938 72.080727 1.711 78.03376 0.42 80.049377 0.804 81.044678 0.559 82.052483 0.971 82.065048 0.893 83.029137 0.403 83.060333 2.233 89.038536 0.218 93.044662 2.54 94.028732 0.178 95.060318 19.264999 96.04438 0.24 96.055557 0.141 96.068146 2.697 97.075905 0.276 100.060143 0.608 100.063423 0.422 100.066826 0.597 100.07177 0.369 100.075539 100.0 100.078613 0.714 100.082504 2.065 100.086967 1.458 100.090843 0.761 105.044655 4.671 106.052406 0.244 107.047775 0.738 108.05558 1.054 109.042374 0.13 109.044731 38.779999 109.048134 0.446 109.051208 0.474 109.063347 0.378 110.071213 6.567 118.052467 0.131 118.086113 1.946 119.04763 0.144 120.055588 2.584 121.039558 3.775 121.063484 0.561 122.03994 0.223 122.048248 0.238 122.061081 0.247 122.07119 10.583 123.079063 0.829 131.060272 0.147 132.05571 0.33 133.063477 0.757 135.066437 1.231 136.050644 1.028 136.074249 0.192 137.082153 1.156 145.050797 0.225 146.071335 0.163 147.066391 0.6 148.050476 5.21 148.074158 0.717 149.70932 0.342 149.713333 0.303 149.71579 1.163 149.718292 0.463 149.72908 0.263 158.058655 1.459 159.066254 0.306 161.045715 0.364 162.053696 0.587 162.077393 1.24 171.060425 0.245 171.066711 0.663 173.515961 0.338 173.519669 0.537 173.522034 0.444 173.524445 0.619 173.526581 0.608 173.530609 0.41 185.063583 0.311 188.05661 1.005 194.07135 0.173 195.066605 0.166 196.068344 0.184 198.071243 1.159 205.076218 0.393 207.079147 0.542 208.056 0.149 208.074432 0.643 208.086899 0.207 209.082336 0.596 210.059341 0.137 210.077347 0.206 222.090027 0.143 223.085388 0.249 223.097992 0.442 224.074509 0.598 224.093002 0.175 224.10585 0.261 225.082626 0.643 225.101059 0.175 233.082382 0.134 234.077698 0.569 235.085495 1.108 236.093124 0.858 237.088486 0.539 237.101059 0.278 239.098923 0.274 240.093246 6.318 241.101059 1.164 243.092682 0.527 247.072815 0.144 249.088272 0.148 250.077591 0.167 250.096207 0.148 250.109009 0.39 251.104355 1.983 251.116577 0.181 252.089737 0.444 252.093277 0.756 252.111908 1.148 253.088638 1.025 261.088501 0.56 262.071503 0.348 262.096283 1.236 263.104095 0.818 264.098816 0.488 265.088043 0.363 266.096222 0.328 267.104095 17.487 276.098633 0.698 277.083557 0.25 277.095001 1.056 278.090088 0.74 278.115326 1.767 279.122894 2.421 290.07785 0.348 294.115082 0.255 294.118561 0.288 304.09436 3.865 305.101929 4.185 317.119995 0.156 322.104797 0.422 323.112671 0.767 344.130127 0.878 345.138245 0.15 346.133636 0.163 361.15683 0.644 371.140289 0.297 372.136414 0.174 373.144531 0.149 386.151642 0.131 388.167877 17.709999 414.147339 29.899 432.157959 25.611 531.226074 6.004 END IONS BEGIN IONS TITLE=CCMSLIB00010147195 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147195 SCANS=17471 43.054207 0.241 43.128765 0.279 44.049526 0.42 46.015141 0.628 46.017406 0.535 48.016182 0.608 48.018665 0.513 54.033794 0.283 55.054146 0.244 56.049454 28.688 56.052925 0.304 58.065086 2.749 68.049408 2.879 70.060768 0.282 70.065048 8.501 72.04435 0.928 72.080704 1.581 78.033699 0.264 80.049309 0.804 82.052437 0.47 82.065018 0.711 83.029144 0.367 83.060379 0.491 93.044609 1.795 95.06028 6.21 96.044426 0.24 96.0681 1.199 97.075829 0.276 100.060143 0.608 100.063423 0.422 100.066826 0.597 100.075455 100.0 100.082504 2.065 100.086967 1.458 100.090843 0.761 105.044609 2.134 107.047798 0.3 108.055603 0.353 109.044701 33.999001 109.051529 0.474 110.071175 3.141 118.086037 1.599 120.05558 2.111 121.039536 3.775 121.063652 0.246 122.048248 0.238 122.061081 0.247 122.071159 10.583 123.079056 0.829 133.063522 0.757 135.066422 0.961 136.050659 1.028 137.082169 1.113 147.06633 0.486 148.050476 5.21 148.073853 0.35 149.70932 0.342 149.72908 0.263 158.058624 1.43 159.065979 0.281 161.045715 0.364 162.053696 0.587 162.077347 1.24 171.066818 0.663 173.515961 0.338 173.519669 0.537 173.526505 0.608 173.530609 0.41 188.05658 1.005 198.07077 0.33 205.076385 0.236 225.082718 0.617 235.08551 0.925 236.092987 0.656 239.098923 0.274 240.093246 6.318 241.101028 1.164 243.092285 0.351 251.10524 0.506 252.089737 0.444 252.111954 1.148 253.08873 0.631 261.088531 0.492 262.071503 0.348 262.096405 1.236 263.104156 0.818 264.0979 0.35 265.087555 0.242 266.096161 0.288 267.104034 17.487 276.098175 0.698 277.094788 1.056 278.090088 0.74 278.11557 1.259 279.122864 2.421 290.07785 0.348 294.118561 0.288 304.09436 3.865 305.101898 4.185 322.104675 0.254 323.113342 0.298 344.129913 0.878 361.156891 0.644 371.13913 0.297 388.167877 10.344 414.147369 29.899 432.15802 25.611 531.226074 6.004 END IONS BEGIN IONS TITLE=CCMSLIB00010147196 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147196 SCANS=17472 43.054207 0.457 43.128765 0.529 44.049526 0.797 46.015312 0.544 54.033794 0.537 55.054146 0.464 56.049458 54.464001 56.052925 0.577 58.065102 5.219 68.049408 5.465 70.060768 0.535 70.065041 16.138 72.044342 1.762 72.080673 3.001 78.033699 0.501 80.049309 1.526 82.052437 0.893 82.065018 1.349 83.029144 0.697 83.060379 0.932 93.044609 3.408 95.06028 11.789 96.044426 0.455 96.0681 2.276 97.075829 0.524 100.059937 0.499 100.075569 100.0 100.081772 1.629 100.090744 0.797 105.044609 4.051 107.047798 0.57 108.055603 0.669 109.044701 64.545998 109.051529 0.899 110.071175 5.963 118.086258 1.439 120.05558 4.007 121.039536 7.166 121.063652 0.467 122.048248 0.453 122.061081 0.469 122.071159 20.091999 123.079056 1.573 133.063522 1.438 135.066422 1.825 136.050659 1.952 137.082169 2.114 147.06633 0.923 148.050476 9.891 148.073853 0.665 158.058624 2.714 159.065979 0.533 161.045715 0.691 162.053696 1.114 162.077347 2.354 171.066818 1.258 173.519226 0.872 173.530609 0.778 188.05658 1.908 198.07077 0.627 205.076385 0.447 225.082718 1.172 235.08551 1.755 236.092987 1.245 239.098923 0.52 240.093246 11.995 241.101028 2.21 243.092285 0.666 251.10524 0.961 252.089737 0.842 252.111954 2.18 253.08873 1.197 261.088531 0.933 262.071503 0.66 262.096405 2.346 263.104156 1.553 264.0979 0.665 265.087555 0.46 266.096161 0.547 267.104034 33.198002 276.098175 1.325 277.094788 2.005 278.090088 1.405 278.11557 2.391 279.122864 4.597 290.07785 0.661 294.118561 0.547 304.09436 7.337 305.101898 7.945 322.104675 0.482 323.113342 0.566 344.129913 1.666 361.156891 1.222 371.13913 0.565 388.167755 19.636999 414.146851 19.754999 432.156769 1.763 END IONS BEGIN IONS TITLE=CCMSLIB00010147197 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147197 SCANS=17473 46.01506 0.628 46.017673 0.412 48.016182 0.608 48.018917 0.4 56.049557 6.921 58.065178 0.864 70.065178 2.354 72.044357 0.429 72.080788 0.561 100.060234 0.608 100.063423 0.422 100.075745 100.0 100.088074 0.641 100.091187 0.761 118.086327 1.599 173.52005 0.537 173.526505 0.608 388.168365 6.669 414.147705 29.899 432.158295 25.611 531.228577 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00010147198 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147198 SCANS=17474 46.017204 0.915 48.018467 0.878 56.048923 2.47 58.064663 0.492 70.064453 0.689 100.066826 1.02 100.074852 100.0 100.082809 3.531 100.086479 2.493 100.0905 1.111 118.085396 1.717 149.70932 0.585 149.72908 0.449 173.515961 0.578 388.167511 7.705 414.147156 37.327 432.157745 35.367001 531.225952 10.265 END IONS BEGIN IONS TITLE=CCMSLIB00010147199 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147199 SCANS=17475 43.054207 0.457 43.128765 0.529 44.049526 0.797 46.015312 0.544 46.017288 0.454 54.033794 0.537 55.054146 0.464 56.049461 54.464001 56.052925 0.577 58.065102 5.219 68.049408 5.465 70.060768 0.535 70.065041 16.138 72.044342 1.762 72.080673 3.001 78.033699 0.501 80.049309 1.526 82.052437 0.893 82.065018 1.349 83.029144 0.697 83.060379 0.932 93.044609 3.408 95.06028 11.789 96.044426 0.455 96.0681 2.276 97.075829 0.524 100.059937 0.499 100.075577 100.0 100.081772 1.629 100.090744 0.797 105.044609 4.051 107.047798 0.57 108.055603 0.669 109.044708 64.545998 109.051529 0.899 110.071175 5.963 118.086258 1.439 120.05558 4.007 121.039536 7.166 121.063652 0.467 122.048248 0.453 122.061081 0.469 122.071159 20.091999 123.079056 1.573 133.063522 1.438 135.066422 1.825 136.050659 1.952 137.082169 2.114 147.06633 0.923 148.050476 9.891 148.073853 0.665 158.058624 2.714 159.065979 0.533 161.045715 0.691 162.053696 1.114 162.077347 2.354 171.066818 1.258 173.519226 0.872 188.05658 1.908 198.07077 0.627 205.076385 0.447 225.082718 1.172 235.08551 1.755 236.092987 1.245 239.098923 0.52 240.093246 11.995 241.101028 2.21 243.092285 0.666 251.10524 0.961 252.089737 0.842 252.111954 2.18 253.08873 1.197 261.088531 0.933 262.071503 0.66 262.096405 2.346 263.104156 1.553 264.0979 0.665 265.087555 0.46 266.096161 0.547 267.104065 33.198002 276.098175 1.325 277.094788 2.005 278.090088 1.405 278.11557 2.391 279.122864 4.597 290.07785 0.661 294.118561 0.547 304.09436 7.337 305.101898 7.945 322.104675 0.482 323.113342 0.566 344.129913 1.666 361.156891 1.222 371.13913 0.565 388.167725 19.636999 414.14682 19.754999 432.156769 1.763 END IONS BEGIN IONS TITLE=CCMSLIB00010147200 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147200 SCANS=17476 46.01506 0.628 46.017673 0.412 48.016182 0.608 48.018917 0.4 56.049557 6.921 58.065178 0.864 70.065178 2.354 72.044357 0.429 72.080788 0.561 100.060234 0.608 100.063423 0.422 100.075752 100.0 100.088074 0.641 100.091187 0.761 118.086327 1.599 173.526505 0.608 388.168365 6.669 414.147614 29.899 432.158234 25.611 531.228577 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00010147201 PEPMASS=531.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-599626 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 INCHIAUX=LUJZZYWHBDHDQX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147201 SCANS=17477 46.017204 0.915 48.018467 0.878 56.048923 2.47 58.064663 0.492 70.064453 0.689 100.066826 1.02 100.074821 100.0 100.082809 3.531 100.086479 2.493 100.0905 1.111 118.085396 1.717 149.70932 0.585 149.72908 0.449 173.515961 0.578 388.167511 7.705 414.147095 37.327 432.157623 35.367001 531.22583 10.265 END IONS BEGIN IONS TITLE=CCMSLIB00010147202 PEPMASS=298.115 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=MCE-DRUG NAME=7803-88-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147202 SCANS=17478 40.018295 0.195 41.518532 0.244 41.763943 0.049 42.033943 2.859 43.01786 0.188 43.02919 2.027 45.033543 0.177 53.013538 0.182 53.997524 0.072 54.021374 0.693 55.017799 0.397 55.029175 3.93 56.037052 0.051 57.033455 0.561 57.044815 3.18 57.93486 0.039 61.010654 0.134 61.028381 0.111 65.013466 1.166 65.038567 0.091 66.021294 0.108 67.026978 0.074 67.029114 23.513 67.031204 0.227 67.033623 0.036 68.013138 0.201 68.024361 0.971 68.942688 0.077 69.033226 0.269 69.044777 0.616 71.01268 0.256 73.028275 0.146 79.016586 0.144 79.021309 0.087 79.029121 0.247 79.054199 0.076 80.024368 3.164 81.008385 0.112 81.032204 0.723 82.040031 2.944 83.024109 0.083 83.047882 0.636 85.028336 0.225 91.05423 0.172 92.024391 2.086 93.008392 0.503 93.032227 0.116 94.040039 2.785 95.049149 0.068 96.055725 0.12 98.034935 0.08 105.069839 0.052 106.027512 0.156 107.024071 0.187 107.035301 8.701 107.039597 0.063 107.085464 0.049 108.043137 1.686 109.050941 1.395 110.034981 4.161 110.043594 0.082 115.05423 0.063 118.065079 0.099 119.072914 0.138 121.050964 3.962 123.066734 0.062 124.038048 0.142 124.050636 1.135 127.037727 2.1 128.045532 1.877 133.049362 0.1 134.022629 0.047 134.040237 0.052 134.046219 15.568 134.052216 0.116 134.096451 1.61 135.030243 0.641 136.014252 0.121 142.061264 0.302 146.956833 0.144 148.062012 0.117 149.036804 0.058 149.040146 0.167 149.042892 0.054 149.045944 23.044001 149.052963 0.15 149.703583 0.037 149.711533 0.056 149.713257 0.111 149.716293 0.143 149.718796 0.103 149.724106 0.035 151.049042 3.631 152.03302 0.586 153.040863 5.018 154.024826 0.443 164.056961 0.059 164.967346 0.065 166.029922 0.118 166.039444 0.377 166.046494 0.274 166.051926 0.069 166.056885 0.156 166.061752 0.175 166.064117 0.673 166.07251 100.0 166.080704 0.613 166.083145 0.292 166.085617 0.158 166.090286 0.045 166.09523 0.044 166.098923 0.384 166.105469 0.478 166.115112 0.179 166.123856 0.079 167.049927 0.188 167.056595 26.593 167.064972 0.169 169.060654 0.037 173.523834 0.1 173.526871 0.096 174.951248 0.079 175.959839 0.079 178.946548 0.039 192.962357 0.416 193.970169 0.33 208.083237 0.337 219.949448 0.119 232.082642 0.104 237.960236 0.261 238.093704 0.039 243.000336 0.091 252.966827 0.086 262.095306 0.102 280.105225 0.096 298.115448 4.208 END IONS BEGIN IONS TITLE=CCMSLIB00010147203 PEPMASS=298.115 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=MCE-DRUG NAME=7803-88-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147203 SCANS=17479 41.516891 0.182 41.519039 0.239 42.033833 0.38 43.01786 0.318 43.029221 0.134 45.033543 0.298 55.017799 0.672 55.029026 0.297 57.033455 0.947 57.044655 0.288 61.010635 0.227 61.028381 0.188 67.029022 1.379 69.033401 0.454 71.01268 0.432 73.028275 0.247 79.021309 0.147 80.024155 0.154 82.039955 0.28 85.028336 0.38 92.024216 0.154 94.039963 0.583 107.035286 0.673 108.04319 0.164 109.050903 1.373 110.03495 2.054 110.043594 0.139 121.050919 0.752 124.050621 1.113 128.045532 1.05 133.049362 0.168 134.04628 6.753 134.096512 1.139 135.030258 1.007 142.061264 0.324 146.956833 0.243 148.062225 0.18 149.046036 20.545 151.049149 2.096 153.04097 3.072 166.029922 0.2 166.039444 0.638 166.046326 0.463 166.072586 100.0 166.098923 0.648 166.105469 0.808 166.115112 0.302 166.123856 0.134 167.056793 15.189 173.528015 0.162 174.951035 0.134 175.959839 0.133 192.962921 0.274 193.970383 0.194 208.083313 0.312 219.949448 0.201 232.082642 0.177 237.960297 0.441 243.000336 0.153 252.966827 0.146 262.095306 0.172 280.105225 0.162 298.115448 7.111 END IONS BEGIN IONS TITLE=CCMSLIB00010147204 PEPMASS=298.115 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=MCE-DRUG NAME=7803-88-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147204 SCANS=17480 42.033833 0.955 43.01786 0.8 43.029221 0.336 45.033543 0.75 55.017799 1.687 55.029026 0.747 57.033455 2.38 57.044655 0.723 61.010635 0.57 61.028381 0.472 67.029022 3.464 69.033401 1.14 71.01268 1.085 73.028275 0.621 80.024155 0.386 82.039955 0.704 85.028336 0.955 92.024216 0.386 94.039963 1.464 107.035286 1.691 108.04319 0.412 109.050903 3.45 110.03495 5.162 110.043594 0.348 121.050919 1.89 124.050621 2.796 128.045532 2.638 134.04628 16.966999 134.09668 1.063 135.030258 2.53 142.061264 0.813 146.956833 0.61 148.062225 0.452 149.046036 51.619999 151.049149 5.267 153.04097 7.718 166.030121 0.329 166.039673 0.699 166.04689 0.62 166.072769 100.0 166.105499 0.651 167.056793 38.162998 174.951035 0.337 192.962921 0.689 END IONS BEGIN IONS TITLE=CCMSLIB00010147205 PEPMASS=298.115 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=MCE-DRUG NAME=7803-88-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147205 SCANS=17481 41.516933 0.201 41.519073 0.193 134.096573 1.003 166.030014 0.221 166.039352 0.679 166.046219 0.488 166.072571 100.0 166.098938 0.62 166.105499 0.744 166.115204 0.291 173.528015 0.179 208.083481 0.266 219.949371 0.222 237.960419 0.487 252.966827 0.161 280.105225 0.179 298.115265 7.85 END IONS BEGIN IONS TITLE=CCMSLIB00010147206 PEPMASS=298.115 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=MCE-DRUG NAME=7803-88-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IXOXBSCIXZEQEQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147206 SCANS=17482 41.516846 0.156 41.519016 0.239 79.021309 0.147 133.049362 0.168 134.09639 1.139 149.046112 0.347 166.029694 0.193 166.039429 0.638 166.046143 0.463 166.07251 100.0 166.098923 0.648 166.105438 0.808 166.115021 0.302 166.123856 0.134 167.056244 0.131 175.959839 0.133 193.970383 0.194 208.083191 0.312 219.949554 0.161 232.082642 0.177 237.960129 0.317 243.000336 0.153 262.095306 0.172 298.115997 2.582 END IONS BEGIN IONS TITLE=CCMSLIB00010147207 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147207 SCANS=17483 41.038673 1.193 57.013527 2.227 57.069908 13.223 59.015636 0.162 63.022907 0.276 81.013481 2.174 82.008743 0.227 83.029099 1.8 85.007225 0.286 87.022919 0.343 88.01815 0.345 105.013512 2.0 106.008766 0.263 107.029137 2.062 108.024376 0.258 110.015045 0.18 111.022987 0.208 112.01815 0.808 116.061874 0.667 125.038513 0.715 129.013474 0.581 131.029144 1.75 132.024399 1.45 135.010391 0.224 135.022873 0.165 136.018097 0.344 143.049118 0.256 145.044891 0.515 149.702667 0.229 149.709534 0.387 149.712906 0.484 149.715591 0.985 149.718338 0.707 149.72139 0.388 149.726395 0.311 150.034729 0.176 152.049545 0.35 155.029114 8.838 156.024353 2.054 157.044846 0.662 158.040024 0.796 162.033859 1.094 163.055466 1.022 164.05069 0.176 170.060211 0.755 171.048065 0.586 172.051193 0.161 172.055817 9.872 173.039856 0.439 173.051132 1.159 173.521957 0.342 173.524292 0.465 173.527191 0.461 173.531647 0.399 174.035034 0.206 180.024582 0.181 180.04451 0.789 180.055695 0.248 181.032318 0.622 181.045013 0.246 182.030746 0.194 182.040115 42.355 183.0354 1.025 184.055817 2.107 185.06366 1.585 188.049637 0.454 189.0448 1.443 197.050995 0.562 198.058792 0.394 198.071533 0.246 199.066711 5.277 200.05072 25.799 206.040268 0.497 207.047958 0.28 208.043213 0.198 208.055862 0.613 209.051102 24.365999 210.058945 0.358 211.066727 0.527 213.045853 0.464 215.060745 0.296 216.056015 0.213 217.07724 0.217 221.050995 0.189 222.071548 0.262 223.066589 0.283 224.038269 0.387 224.06192 0.434 224.074677 0.281 225.069916 1.531 225.082474 3.144 226.053986 0.368 226.077835 0.689 227.061768 5.222 229.076111 0.179 233.051193 0.369 234.059036 0.486 234.06633 0.391 235.054291 0.99 235.066772 0.64 236.033615 0.327 236.047913 0.442 236.05069 0.227 236.062012 57.799999 236.09021 0.358 237.057297 0.457 237.08252 0.34 238.077499 0.364 239.098083 3.305 247.06691 0.173 248.062057 0.596 249.069931 0.411 249.082245 0.219 250.077728 0.221 251.085526 0.406 251.098328 0.334 252.093277 0.359 253.064682 2.18 254.072556 40.835999 254.088181 0.235 255.079391 0.213 260.062164 0.453 261.069824 1.182 262.077637 13.376 266.072845 0.722 266.109131 0.345 267.080475 2.26 267.092865 0.182 274.078125 0.171 275.085693 0.66 276.093475 13.262 277.101227 0.776 278.073547 0.176 279.080475 0.579 280.081604 0.544 280.088379 34.111 292.124847 1.94 294.084656 0.34 294.088776 0.346 294.096375 0.758 294.104004 48.501999 294.123199 0.295 295.111755 22.112 310.051727 0.598 310.135132 100.0 310.200043 0.422 310.219788 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147208 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147208 SCANS=17484 41.038673 1.193 57.069908 13.223 116.061874 0.667 149.716309 0.535 172.056 0.868 173.521744 0.342 173.527634 0.461 173.531647 0.399 199.066727 1.283 200.050735 7.184 209.051102 1.526 211.066544 0.327 226.078018 0.689 227.061783 4.43 236.033615 0.327 236.062119 17.084 236.09021 0.358 253.064178 0.383 254.072556 25.414 262.077271 0.403 266.072906 0.4 267.080505 2.26 276.093384 0.669 277.101227 0.776 280.08844 22.443001 292.124847 1.94 294.104095 47.782001 295.111908 22.112 310.051727 0.598 310.135132 100.0 310.200043 0.422 310.219788 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147209 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147209 SCANS=17485 41.038673 2.496 57.069908 27.674 116.062134 0.82 172.056 1.816 173.527634 0.964 173.531281 0.835 199.066727 2.686 200.050735 15.036 209.051102 3.193 211.066544 0.685 226.078018 1.442 227.061783 9.272 236.033615 0.685 236.062119 35.754002 236.09021 0.749 253.064178 0.802 254.072556 53.188 262.077271 0.843 266.072906 0.836 267.080505 4.729 276.093384 1.401 277.101227 1.624 280.08844 46.970001 292.124847 4.06 294.104095 100.0 295.111938 46.276001 310.135162 17.749001 END IONS BEGIN IONS TITLE=CCMSLIB00010147210 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147210 SCANS=17486 116.061729 0.667 149.716309 0.535 173.521744 0.342 173.532059 0.361 295.110352 0.416 310.051727 0.598 310.135101 100.0 310.200043 0.422 310.219788 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147211 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147211 SCANS=17487 41.03867 2.249 57.069908 24.927999 116.062286 0.82 172.055908 1.738 173.526825 0.964 199.066757 2.217 200.050705 14.148 209.051117 3.193 211.066544 0.685 226.077682 0.847 227.061676 9.272 236.062073 35.754002 253.064178 0.802 254.072464 53.188 262.077271 0.843 267.080322 4.729 276.092896 1.401 277.101685 1.508 280.088348 46.970001 292.124573 4.06 294.104004 100.0 295.111847 46.276001 310.135071 17.749001 END IONS BEGIN IONS TITLE=CCMSLIB00010147212 PEPMASS=310.135 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=MCE-DRUG NAME=Pyridone 6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O INCHI=InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22) INCHIAUX=VNDWQCSOSCCWIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147212 SCANS=17488 116.061729 0.667 173.532059 0.361 295.110352 0.416 310.051727 0.598 310.135101 100.0 310.200043 0.422 310.219788 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147213 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147213 SCANS=17489 41.0261 0.124 41.038666 0.333 42.033932 1.47 43.017925 0.339 44.049557 0.465 50.015205 0.244 51.022991 0.727 52.030792 0.069 53.002243 0.574 53.038635 0.846 54.033894 0.615 54.046471 0.297 55.017891 0.175 55.054283 0.467 56.049503 2.275 62.015175 0.442 63.022964 2.074 64.030777 3.557 65.038589 1.913 66.046417 1.802 67.017853 0.16 67.041664 4.041 67.054222 1.187 68.02565 0.072 68.997086 3.421 69.033463 0.089 70.065109 4.198 71.012749 0.228 71.06041 0.054 75.022957 0.327 77.038574 3.536 78.033844 0.187 78.046425 1.016 79.054222 3.594 79.056221 0.054 80.049484 2.677 80.062035 0.668 81.033478 0.082 81.069901 0.229 82.041245 0.083 83.049149 0.098 83.060364 0.159 84.068214 0.442 88.030884 0.077 89.033424 0.057 89.038582 60.834999 89.041054 0.795 89.043663 0.102 89.046585 0.066 90.043083 0.145 90.046417 46.268002 90.048973 0.643 90.05204 0.096 91.041695 0.266 91.054253 0.947 92.025665 0.264 92.0495 2.297 93.033478 0.15 93.057335 8.968 93.059998 0.12 93.069901 0.146 94.04142 0.071 95.012756 0.112 95.049156 3.291 95.085541 0.353 96.044426 0.203 99.09166 5.518 101.107185 0.341 102.04644 0.149 103.054253 3.973 104.049507 0.377 104.062096 0.453 105.044754 0.54 105.069923 6.442 105.072166 0.062 106.06514 0.093 107.049133 1.001 108.056969 0.952 109.06488 0.063 111.044067 0.051 115.054283 3.613 116.04953 0.703 117.033348 0.061 117.046921 0.078 117.049492 0.055 117.052422 0.361 117.054695 0.222 117.057304 100.0 117.060005 1.273 117.062424 0.824 117.065346 0.19 117.069038 0.068 118.041328 0.288 118.060524 0.06 121.028389 0.432 123.044098 0.205 123.080482 0.31 128.049606 0.076 130.065201 10.085 130.070816 0.069 131.073029 7.871 132.067932 0.049 132.080795 77.515999 132.083099 0.731 132.085724 0.506 132.088425 0.198 132.091904 0.099 134.060226 0.101 134.096344 0.145 135.044083 1.269 136.051926 6.231 136.058014 0.049 141.054642 0.119 149.704514 0.079 149.711639 0.126 149.713928 0.129 149.716782 0.319 149.725342 0.1 149.732742 0.077 163.039047 5.829 164.046814 0.176 173.519775 0.147 173.521851 0.1 173.524445 0.175 173.528 0.307 173.531265 0.119 177.054871 0.164 179.07048 12.964 179.079636 0.06 232.167419 0.097 232.181183 15.9 232.194626 0.104 310.144836 0.746 410.245148 0.793 END IONS BEGIN IONS TITLE=CCMSLIB00010147214 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147214 SCANS=17490 56.049282 2.746 70.06485 4.337 99.091415 11.526 101.10704 4.169 117.057106 14.726 130.06488 2.679 132.080658 98.285004 173.519775 2.152 173.523529 2.554 173.528427 4.499 173.531265 1.74 179.070526 84.077003 232.181335 100.0 310.144836 10.933 410.245148 11.615 END IONS BEGIN IONS TITLE=CCMSLIB00010147215 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147215 SCANS=17491 56.049282 2.794 70.06485 4.413 99.091446 9.746 101.106956 3.69 117.057106 14.983 130.06488 2.726 132.080673 100.0 173.528427 4.578 179.070541 85.543999 232.182159 3.059 END IONS BEGIN IONS TITLE=CCMSLIB00010147216 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147216 SCANS=17492 99.091415 11.526 101.107109 4.169 132.080597 14.874 173.519958 1.739 173.523529 2.554 179.070389 13.782 232.18132 100.0 310.144653 10.933 410.245636 2.67 END IONS BEGIN IONS TITLE=CCMSLIB00010147217 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147217 SCANS=17493 99.09127 3.3 173.519623 3.167 173.531265 2.561 179.071152 2.778 232.18132 100.0 310.145538 4.017 410.245026 17.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010147218 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147218 SCANS=17494 132.080826 100.0 173.528427 54.688 179.070694 91.683998 END IONS BEGIN IONS TITLE=CCMSLIB00010147219 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147219 SCANS=17495 132.080658 12.678 173.519958 13.926 232.181458 100.0 310.144775 18.927 END IONS BEGIN IONS TITLE=CCMSLIB00010147220 PEPMASS=410.244 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=MCE-DRUG NAME=Onalespib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147220 SCANS=17496 173.531265 11.738 232.181427 100.0 410.244232 19.389 END IONS BEGIN IONS TITLE=CCMSLIB00010147226 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147226 SCANS=17502 41.038658 0.266 42.033833 0.133 43.017895 0.103 47.469231 0.422 47.471992 0.59 50.015148 0.084 51.022961 0.836 52.030731 0.034 53.038612 0.525 55.01783 0.581 55.05415 1.629 56.0494 1.961 62.015099 0.053 63.022923 0.511 65.038567 4.288 65.040581 0.049 67.04155 0.181 67.054153 0.179 68.049362 0.08 69.033356 0.092 69.057159 0.074 74.015076 0.057 75.022903 0.055 76.030701 0.09 77.038574 1.575 78.046387 0.724 79.017883 0.025 79.054176 1.273 80.049339 0.146 82.064972 21.832001 82.070496 0.413 82.073654 0.339 82.076294 0.212 82.07962 0.078 83.072899 0.066 84.080666 7.786 84.086243 0.172 84.089775 0.108 84.092369 0.078 87.022835 0.055 89.038521 0.217 90.046364 0.064 91.054176 13.406 91.056847 0.163 91.060509 0.165 91.064339 0.186 91.067284 0.123 92.057671 0.072 92.062004 0.025 93.069862 0.322 95.049118 3.427 95.051872 0.046 98.015007 0.042 102.046379 0.45 103.05423 1.182 104.06205 0.87 105.03347 0.042 105.044708 0.492 105.069832 0.479 106.813789 0.067 107.047066 0.026 107.049133 4.264 109.064827 0.075 115.054237 0.853 116.062096 0.072 117.069893 2.166 118.041412 0.027 118.065125 0.029 119.049187 0.358 119.085533 9.246 119.094177 0.167 119.100372 0.063 119.105522 0.095 120.056862 0.023 121.064819 0.078 122.014977 0.03 126.046371 0.192 127.05423 0.461 128.062042 4.499 128.06459 0.056 128.067535 0.034 129.044754 0.037 129.069855 5.154 131.04921 0.915 131.085938 0.066 132.045731 0.065 132.056992 2.687 132.080673 0.113 133.064789 0.22 134.072678 3.259 139.054245 0.042 141.069885 0.067 143.085693 0.459 145.06488 1.017 146.072815 2.072 147.044632 0.176 147.05278 0.622 147.058395 0.259 147.069366 0.034 147.071487 0.076 147.074234 0.17 147.08046 100.0 147.087357 0.281 147.090164 0.075 147.09256 0.114 147.102219 0.888 147.10788 0.797 147.115768 0.274 147.123901 0.181 147.131531 0.102 148.083771 0.222 149.700684 0.036 149.706329 0.032 149.709488 0.046 149.713348 0.065 149.715652 0.087 149.718445 0.045 149.722351 0.046 149.726227 0.055 150.046417 0.092 151.054337 0.037 152.062042 0.699 155.060486 0.441 159.080887 0.102 165.070038 0.662 166.077728 0.173 167.068939 0.057 167.085785 3.524 169.064774 0.058 173.519409 0.082 173.524277 0.102 173.527542 0.104 176.107468 0.863 182.097015 0.298 193.101669 0.441 195.080963 0.2 207.11792 0.187 210.0923 0.103 214.12326 0.806 215.130875 0.979 216.138824 0.591 219.117096 0.083 229.101883 0.078 232.133972 0.09 234.128616 0.334 236.14444 0.141 246.129013 0.292 250.160095 0.494 264.139526 0.135 293.165833 0.396 382.217743 0.357 410.211914 0.353 427.237915 26.283001 427.374512 0.171 428.241913 0.058 END IONS BEGIN IONS TITLE=CCMSLIB00010147227 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147227 SCANS=17503 42.033833 0.133 43.017864 0.08 47.469231 0.422 47.471992 0.59 53.038574 0.142 55.017784 0.581 55.05415 1.629 56.0494 1.961 65.03862 0.166 67.04155 0.181 67.054092 0.173 68.049362 0.08 69.033295 0.092 69.057159 0.074 79.054077 0.641 80.049339 0.146 82.064972 21.832001 82.070496 0.413 82.073654 0.339 82.076294 0.212 82.07962 0.078 83.072899 0.066 84.080666 7.786 84.086243 0.172 84.089775 0.108 84.092369 0.078 91.054123 13.406 91.060509 0.165 91.064339 0.186 91.067284 0.123 92.057671 0.072 93.069832 0.187 95.049164 0.171 103.05426 0.321 104.062096 0.147 105.069801 0.479 106.813789 0.067 107.049088 4.264 115.054222 0.327 117.069885 2.166 119.049255 0.358 119.085533 9.246 119.094177 0.167 119.100372 0.063 119.105522 0.095 127.054222 0.089 128.062073 1.722 129.069855 5.154 131.049408 0.215 131.085938 0.066 132.045731 0.065 132.056992 2.687 132.080673 0.113 133.064789 0.149 134.072693 3.259 143.085693 0.459 145.064941 0.887 146.072845 2.072 147.044632 0.176 147.05278 0.622 147.058395 0.259 147.080475 100.0 147.09256 0.114 147.102219 0.888 147.10788 0.797 147.115768 0.274 147.123901 0.181 147.131531 0.102 148.083786 0.222 152.061829 0.092 155.060623 0.25 159.080887 0.102 165.070374 0.14 167.068939 0.057 167.085876 3.524 173.517624 0.067 173.519409 0.082 173.527542 0.104 176.107468 0.863 182.097015 0.298 193.101669 0.441 195.080963 0.2 207.11792 0.187 210.0923 0.103 214.12326 0.806 215.130875 0.979 216.138824 0.591 219.117096 0.083 229.101883 0.078 232.133972 0.09 234.128616 0.334 236.14444 0.141 246.129013 0.292 250.160095 0.494 264.139526 0.135 293.165833 0.396 382.217743 0.357 410.211914 0.353 427.237915 26.283001 427.374512 0.171 428.241913 0.058 END IONS BEGIN IONS TITLE=CCMSLIB00010147228 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147228 SCANS=17504 42.033833 0.16 43.017864 0.096 53.038574 0.171 55.017773 0.698 55.05415 1.957 56.049404 2.357 65.038567 0.199 67.041512 0.218 67.054108 0.208 68.049286 0.096 69.033295 0.111 69.057159 0.089 79.05407 0.77 80.049339 0.176 82.064972 22.990999 82.070549 0.496 82.073608 0.331 82.076332 0.245 83.072899 0.08 84.080666 9.355 84.086319 0.207 84.0896 0.117 84.092369 0.094 91.054123 16.108999 91.060509 0.199 91.064339 0.224 91.067284 0.148 92.057671 0.087 93.069832 0.224 95.049164 0.205 103.05426 0.385 104.062096 0.176 105.069801 0.575 107.049088 5.124 115.054245 0.393 117.069893 2.603 119.049217 0.43 119.085533 11.11 119.094177 0.201 119.100372 0.076 119.105522 0.114 127.054222 0.107 128.062073 2.069 129.06987 6.193 131.049362 0.259 131.085938 0.08 132.045731 0.079 132.057007 3.228 132.080612 0.136 133.064789 0.179 134.072708 3.916 143.085648 0.522 145.064957 1.066 146.072861 2.49 147.044724 0.137 147.052826 0.605 147.058441 0.305 147.080505 100.0 147.102371 0.803 147.108017 0.836 147.115799 0.322 147.123642 0.136 147.131897 0.1 148.083664 0.267 152.061829 0.11 155.060623 0.3 159.080612 0.123 165.070374 0.169 167.085907 3.622 173.520035 0.098 173.527054 0.1 176.107437 0.541 182.097046 0.357 193.101685 0.53 195.081223 0.087 214.123489 0.136 229.101883 0.093 234.128601 0.168 246.129852 0.097 250.160782 0.218 293.164429 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010147229 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147229 SCANS=17505 47.469231 1.605 47.471992 2.246 82.064651 2.89 106.813789 0.253 129.069717 0.239 134.071884 0.283 146.072342 0.255 147.07988 24.059999 147.09256 0.434 147.107361 0.276 167.085083 0.375 173.517624 0.255 173.528656 0.293 214.12236 0.609 215.130066 1.444 216.137497 0.472 382.216309 0.566 410.211121 1.342 427.237823 100.0 427.374512 0.649 428.241913 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010147230 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147230 SCANS=17506 55.017841 0.145 55.054157 0.48 56.049397 0.737 65.038773 0.06 67.041679 0.057 67.054054 0.077 68.049454 0.07 79.054108 0.094 82.06498 21.832001 82.070442 0.393 82.073685 0.339 82.076256 0.212 82.07962 0.078 84.080666 6.124 84.086098 0.094 84.089928 0.108 91.054131 3.927 105.069801 0.155 107.049088 0.84 115.0541 0.06 117.069862 0.407 119.049377 0.099 119.085526 2.55 128.062119 0.241 129.069855 3.48 131.049561 0.055 132.056961 0.553 132.08075 0.073 134.072693 2.735 143.085724 0.459 145.06488 0.194 146.072861 1.761 147.044571 0.176 147.05275 0.622 147.058365 0.259 147.080475 100.0 147.102097 0.888 147.107803 0.797 147.115738 0.274 147.124069 0.181 147.131241 0.102 148.083923 0.219 159.08136 0.059 167.068939 0.057 167.085876 3.524 173.518677 0.07 173.5271 0.104 176.107483 0.863 182.09697 0.145 193.101624 0.186 195.080872 0.2 207.11792 0.187 210.0923 0.103 214.123398 0.806 215.131195 0.979 216.139099 0.591 219.117096 0.083 232.133972 0.09 234.128632 0.334 236.14444 0.141 246.128784 0.292 250.159851 0.494 264.139526 0.135 293.166138 0.396 382.218323 0.357 410.213257 0.207 427.23999 1.32 END IONS BEGIN IONS TITLE=CCMSLIB00010147231 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147231 SCANS=17507 42.033833 0.16 43.017864 0.096 53.038574 0.171 55.017773 0.698 55.05415 1.957 56.049404 2.357 65.038567 0.199 67.041512 0.218 67.054108 0.208 68.049286 0.096 69.033295 0.111 69.057159 0.089 79.05407 0.77 80.049339 0.176 82.064972 22.990999 82.070549 0.496 82.073608 0.331 82.076332 0.245 83.072899 0.08 84.080666 9.355 84.086319 0.207 84.0896 0.117 84.092369 0.094 91.054123 16.108999 91.060509 0.199 91.064339 0.224 91.067284 0.148 92.057671 0.087 93.069832 0.224 95.049164 0.205 103.05426 0.385 104.062096 0.176 105.069801 0.575 107.049088 5.124 115.054245 0.393 117.069893 2.603 119.049217 0.43 119.085533 11.11 119.094177 0.201 119.100372 0.076 119.105522 0.114 127.054222 0.107 128.062073 2.069 129.06987 6.193 131.049362 0.259 131.085938 0.08 132.045731 0.079 132.057007 3.228 132.080612 0.136 133.064789 0.179 134.072708 3.916 143.085648 0.522 145.064957 1.066 146.072861 2.49 147.044724 0.137 147.052826 0.605 147.058441 0.305 147.080505 100.0 147.102371 0.803 147.108017 0.836 147.115799 0.322 147.123642 0.136 147.131897 0.1 148.083664 0.267 152.061829 0.11 155.060623 0.3 159.080612 0.123 165.070374 0.169 167.085907 3.622 173.527054 0.1 176.107437 0.541 182.097046 0.357 193.101685 0.53 195.081223 0.087 214.123489 0.136 229.101883 0.093 234.128601 0.168 246.129852 0.097 250.160782 0.218 293.164429 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010147232 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147232 SCANS=17508 47.469231 1.605 47.471992 2.246 82.064651 2.89 106.813789 0.253 129.069717 0.239 134.071884 0.283 146.072342 0.255 147.07988 24.059999 147.09256 0.434 147.107361 0.276 167.085083 0.375 173.528656 0.293 214.12236 0.609 215.130066 1.444 216.137497 0.472 382.216309 0.566 410.211121 1.342 427.237793 100.0 427.374512 0.649 428.241913 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010147233 PEPMASS=427.238 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=MCE-DRUG NAME=133099-04-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147233 SCANS=17509 55.017841 0.145 55.054157 0.48 56.049397 0.737 65.038773 0.06 67.041679 0.057 67.054054 0.077 68.049454 0.07 79.054108 0.094 82.06498 21.832001 82.070442 0.393 82.073685 0.339 82.076256 0.212 82.07962 0.078 84.080666 6.124 84.086098 0.094 84.089928 0.108 91.054131 3.927 105.069801 0.155 107.049088 0.84 115.0541 0.06 117.069862 0.407 119.049377 0.099 119.085526 2.55 128.062119 0.241 129.069855 3.48 131.049561 0.055 132.056961 0.553 132.08075 0.073 134.072693 2.735 143.085724 0.459 145.06488 0.194 146.072861 1.761 147.044571 0.176 147.05275 0.622 147.058365 0.259 147.080475 100.0 147.102097 0.888 147.107803 0.797 147.115738 0.274 147.124069 0.181 147.131241 0.102 148.083923 0.219 159.08136 0.059 167.068939 0.057 167.085876 3.524 173.5271 0.104 176.107483 0.863 182.09697 0.145 193.101624 0.186 195.080872 0.2 207.11792 0.187 210.0923 0.103 214.123398 0.806 215.131195 0.979 216.139099 0.591 219.117096 0.083 232.133972 0.09 234.128632 0.334 236.14444 0.141 246.128784 0.292 250.159851 0.494 264.139526 0.135 293.166138 0.396 382.218323 0.357 410.213257 0.207 427.23999 1.32 END IONS BEGIN IONS TITLE=CCMSLIB00010147234 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=MCE-DRUG NAME=ronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c([N+](=O)[O-])cnc1COC(N)=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=3 SPECTRUMID=CCMSLIB00010147234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147234 SCANS=17510 40.018242 0.126 41.026047 4.577 42.010056 14.184 42.012104 0.16 42.033875 18.646999 52.01823 3.127 53.013496 0.203 53.026028 15.371 54.03381 12.026 55.037788 0.081 55.041626 100.0 55.044304 0.985 55.047745 0.339 60.020626 0.133 66.033798 10.367 67.04158 13.089 67.045876 0.135 68.036865 0.166 71.023949 0.461 72.00798 0.418 79.029053 0.233 81.044632 0.294 82.052498 2.197 94.052483 4.988 110.047394 3.75 140.019547 0.459 140.024857 0.296 140.039047 0.086 140.045334 85.901001 140.054718 1.707 140.065048 0.594 140.070923 0.662 140.078308 0.248 149.713943 0.07 149.716599 0.188 181.072464 0.246 201.062103 3.026 END IONS BEGIN IONS TITLE=CCMSLIB00010147235 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=MCE-DRUG NAME=ronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c([N+](=O)[O-])cnc1COC(N)=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=3 SPECTRUMID=CCMSLIB00010147235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147235 SCANS=17511 41.025913 1.509 42.009926 5.591 42.012104 0.187 42.033745 3.969 53.025826 0.883 54.033665 5.541 55.041496 39.921001 55.044556 1.146 55.047745 0.394 66.033569 0.988 67.041405 4.754 67.045876 0.157 71.023827 0.187 81.044441 0.144 82.052383 0.796 94.052284 2.111 110.047287 3.392 140.019547 0.535 140.024857 0.344 140.045319 100.0 140.054718 1.987 140.065048 0.692 140.070923 0.771 140.078308 0.289 181.072464 0.286 201.062103 3.523 END IONS BEGIN IONS TITLE=CCMSLIB00010147236 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=MCE-DRUG NAME=ronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c([N+](=O)[O-])cnc1COC(N)=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=3 SPECTRUMID=CCMSLIB00010147236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147236 SCANS=17512 41.025913 3.781 42.009926 14.006 42.012104 0.467 42.033737 9.942 53.025826 2.211 54.033661 13.88 55.041485 100.0 55.044552 2.871 55.046177 1.91 55.047745 0.987 66.033569 2.475 67.041405 11.909 67.045876 0.393 81.044441 0.361 82.052353 0.41 94.052284 5.288 110.047325 0.493 140.045288 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010147237 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=MCE-DRUG NAME=ronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c([N+](=O)[O-])cnc1COC(N)=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=3 SPECTRUMID=CCMSLIB00010147237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147237 SCANS=17513 54.033665 0.194 55.041527 8.793 55.044533 0.201 82.052444 0.432 110.047279 2.151 140.019562 0.535 140.024857 0.344 140.045319 100.0 140.054688 1.987 140.065155 0.692 140.070969 0.771 140.078262 0.289 181.072525 0.259 201.062103 3.523 END IONS BEGIN IONS TITLE=CCMSLIB00010147238 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=MCE-DRUG NAME=ronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c([N+](=O)[O-])cnc1COC(N)=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=3 SPECTRUMID=CCMSLIB00010147238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147238 SCANS=17514 42.00993 0.354 42.033863 0.323 54.033699 0.586 55.041515 20.497999 55.044582 0.44 55.046227 0.353 71.023827 0.227 82.052353 0.968 110.047287 4.124 140.019531 0.583 140.045303 100.0 140.054764 1.822 140.064926 0.774 140.070877 0.744 140.078354 0.338 181.072403 0.348 201.062088 0.9 END IONS BEGIN IONS TITLE=CCMSLIB00010147239 PEPMASS=371.126 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=MCE-DRUG NAME=Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 INCHIAUX=XFALPSLJIHVRKE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147239 SCANS=17515 42.033783 0.917 42.982986 2.947 57.033344 2.699 60.993484 1.062 61.010632 5.166 84.080399 1.071 85.967133 1.113 98.01516 0.6 103.977646 0.506 105.973366 5.126 119.001137 0.773 120.036911 0.661 120.996857 4.374 123.02314 0.407 123.983932 7.081 125.038559 1.176 127.054253 0.7 132.037079 0.793 133.044846 1.293 134.978653 0.814 135.047928 0.829 136.055542 0.39 137.01178 0.801 139.007401 15.064 140.049438 0.853 141.994537 1.539 144.037003 1.538 145.032486 0.447 145.044785 0.599 145.064789 0.776 146.040222 0.444 146.052643 5.581 147.060486 9.153 148.055771 1.711 149.714142 1.281 149.716492 2.74 149.722885 1.297 150.034058 0.513 152.049469 0.618 154.065186 0.617 155.06041 0.51 157.017914 4.44 157.044769 0.448 158.039902 0.771 159.047867 1.068 159.06041 0.884 160.055725 10.864 161.063629 0.689 163.055389 1.022 164.049911 0.679 166.065323 2.665 168.044739 0.447 169.064835 0.541 170.040344 1.159 170.060028 1.732 171.048019 10.869 172.055771 11.679 172.070709 0.662 173.051025 1.273 173.063843 1.301 173.521362 0.437 173.52356 1.279 173.525986 1.047 173.528809 1.112 174.058868 0.607 174.071518 22.738001 175.066711 1.012 178.05278 0.411 178.065216 0.659 179.060577 1.624 181.075943 0.9 182.040237 0.69 184.05603 6.139 185.063858 5.342 186.058563 3.04 186.071671 5.278 187.066757 10.037 187.079071 0.72 188.051147 1.603 188.074554 3.589 192.068405 1.786 193.076157 3.143 194.084976 0.629 195.091736 0.39 196.055832 0.594 197.015152 0.774 197.051086 4.437 198.05513 0.643 198.058899 2.54 198.071564 2.479 199.010696 8.829 199.066711 21.825001 199.079529 0.5 200.0746 8.062 201.082413 19.683001 202.066513 1.366 203.060867 0.786 204.082245 2.361 205.076324 2.628 206.071533 0.701 206.084595 0.601 208.055847 0.514 209.051422 0.504 210.057755 0.658 211.066956 2.783 212.07489 3.939 213.045654 1.043 213.069794 1.793 213.082504 30.080999 214.066559 0.424 214.077774 0.806 214.090012 1.943 215.062317 1.046 215.098099 3.375 216.094635 0.585 217.021271 6.482 217.077179 1.592 223.067932 0.774 224.061905 0.451 224.074432 2.237 225.082657 5.959 226.078171 6.266 227.086166 2.357 228.093338 2.458 229.077377 9.07 231.093124 4.66 237.082581 2.547 238.078003 1.513 240.056747 0.446 240.09346 10.988 241.113739 1.25 242.108795 6.63 243.093033 0.432 243.102905 2.525 248.071823 0.699 249.953308 1.029 250.078094 0.932 253.089554 0.961 254.097855 1.484 255.104309 4.031 259.087921 2.627 267.103546 1.69 269.08432 3.434 269.120148 15.485 275.08316 3.858 287.083557 2.409 288.090973 33.355999 289.09845 0.408 292.997253 1.509 303.078125 20.093 303.117798 0.719 313.085419 1.288 314.093781 12.816 315.10318 3.145 315.114258 1.416 316.109344 6.118 343.107208 0.451 343.119812 100.0 371.126129 21.333 END IONS BEGIN IONS TITLE=CCMSLIB00010147240 PEPMASS=371.126 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=MCE-DRUG NAME=Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 INCHIAUX=XFALPSLJIHVRKE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147240 SCANS=17516 42.033783 0.94 57.03331 2.767 61.010403 0.964 84.080399 1.098 120.997078 0.815 133.044968 0.613 134.978653 0.835 139.007416 9.104 140.049316 0.875 146.05304 0.607 148.055893 1.754 149.722885 1.33 157.017838 4.306 158.039566 0.689 159.060394 0.906 160.055344 0.9 166.06546 2.732 170.040451 1.188 170.059723 0.996 171.048019 11.142 172.055801 8.484 172.070709 0.679 173.050873 1.07 173.064285 1.071 173.528809 1.14 174.071945 1.466 179.060699 1.665 181.075821 0.923 184.05603 6.293 185.063919 5.476 186.058258 3.116 186.071823 5.411 187.066757 5.044 188.051376 1.643 188.07457 3.679 192.068497 1.831 193.076248 3.222 194.084976 0.645 197.051102 4.548 198.05513 0.659 198.07164 2.541 199.010559 9.051 199.066711 22.372999 200.074631 8.264 201.082504 7.722 202.066513 1.4 203.061234 0.637 205.076401 2.694 206.084595 0.616 210.057755 0.675 211.067032 2.853 212.074951 4.038 213.045242 0.823 213.08252 30.834999 214.089874 1.992 215.063339 0.711 215.098145 3.46 216.094635 0.599 217.021271 6.645 217.077179 1.631 223.067932 0.793 224.074432 2.293 225.082703 6.108 226.078354 6.423 227.086166 2.416 228.093338 2.52 229.076767 0.992 237.082581 2.611 238.078476 0.97 240.093658 9.918 241.113525 1.282 242.108658 6.796 243.102905 2.588 249.953308 1.055 250.078339 0.956 253.089554 0.985 254.097855 1.521 255.104309 4.132 267.103546 1.732 269.08432 3.52 269.120148 15.874 287.083801 2.47 288.091034 34.192001 292.997253 1.547 303.078217 20.597 303.117798 0.737 313.085358 1.321 314.093781 7.696 315.10318 3.223 316.109344 6.271 343.11969 100.0 371.126129 21.867001 END IONS BEGIN IONS TITLE=CCMSLIB00010147241 PEPMASS=371.126 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=MCE-DRUG NAME=Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 INCHIAUX=XFALPSLJIHVRKE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147241 SCANS=17517 42.033783 2.75 57.03331 8.091 61.010403 2.82 84.080399 3.211 120.997078 2.383 133.044968 1.791 134.978653 2.441 139.007401 26.627001 140.049316 2.558 146.05304 1.774 148.055893 5.13 157.017838 12.595 158.039566 2.015 159.060394 2.65 160.055344 2.631 166.06546 7.99 170.040451 3.474 170.059723 2.914 171.048019 32.585999 172.055801 24.812 172.070709 1.986 173.050873 3.129 173.064285 3.131 173.529312 2.805 174.071945 4.288 179.060699 4.869 181.075821 2.698 184.05603 18.406 185.063919 16.016001 186.058258 9.115 186.071823 15.824 187.066757 14.752 188.051376 4.806 188.07457 10.761 192.068497 5.356 193.076248 9.422 194.084976 1.885 197.051102 13.303 198.05513 1.928 198.07164 7.432 199.066711 65.431999 200.074631 24.17 201.082504 22.584 202.066513 4.095 203.061234 1.864 205.076401 7.88 206.084595 1.802 210.057755 1.973 211.067032 8.345 212.074997 11.809 213.045242 2.408 213.082581 90.181999 214.089874 5.826 215.063339 2.08 215.098145 10.119 216.094635 1.753 217.077179 4.771 223.067932 2.32 224.074432 6.708 225.082703 17.864 226.078354 18.785 227.086166 7.066 228.093338 7.369 229.076767 2.901 237.082581 7.635 238.078476 2.836 240.093658 29.006001 241.113525 3.748 242.108658 19.875999 243.102905 7.57 250.078339 2.795 253.089554 2.882 254.097855 4.448 255.104401 12.083 267.103546 5.065 269.08432 10.295 269.120331 46.424 287.083801 7.223 288.09137 100.0 303.078583 60.237999 303.117798 2.156 314.09436 13.737 316.110046 5.219 343.121277 4.676 END IONS BEGIN IONS TITLE=CCMSLIB00010147242 PEPMASS=371.126 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=MCE-DRUG NAME=Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 INCHIAUX=XFALPSLJIHVRKE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147242 SCANS=17518 139.007492 1.45 173.528381 1.14 199.010483 9.051 199.066696 2.032 212.074738 0.979 213.08168 2.293 217.021164 2.691 249.953308 1.055 255.103928 0.97 269.119659 5.402 288.090485 19.374001 303.077637 12.675 313.085358 1.321 314.093353 7.696 315.103363 3.223 316.1091 6.271 343.119537 100.0 371.127045 1.558 END IONS BEGIN IONS TITLE=CCMSLIB00010147243 PEPMASS=371.126 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=MCE-DRUG NAME=Tedizolid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 INCHIAUX=XFALPSLJIHVRKE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147243 SCANS=17519 149.722885 1.361 199.010757 3.232 217.021317 6.799 288.090912 1.787 292.997253 1.583 303.078064 1.729 314.094208 1.13 315.102631 1.038 316.109528 1.161 343.119843 100.0 371.126068 22.372999 END IONS BEGIN IONS TITLE=CCMSLIB00010147249 PEPMASS=488.106 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=MCE-DRUG NAME=Fulacimstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2 INCHI=InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1 INCHIAUX=JDARDSVOVYVQST-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147249 SCANS=17525 43.762684 0.254 68.049469 0.238 69.992401 0.23 74.096092 0.755 79.017838 0.577 79.020721 0.826 84.044365 0.316 89.038498 0.271 90.033783 0.443 92.049416 11.573 104.049438 0.269 116.049416 0.535 118.028854 0.255 120.044601 0.222 131.060364 1.157 136.039261 0.52 143.060287 0.214 148.039276 29.268 149.714432 1.271 149.717499 0.811 149.727081 0.309 158.023636 0.374 160.039368 0.353 165.050919 0.851 166.049942 4.676 173.517609 0.597 173.521637 0.81 173.52417 0.881 173.526672 0.317 173.531067 0.528 175.041229 0.627 175.050278 100.0 175.05368 1.519 175.057297 0.681 175.059326 0.437 175.061844 0.298 176.045532 4.212 185.057083 1.544 187.050308 5.414 199.050323 0.926 215.045258 0.699 243.040253 3.434 261.050934 4.703 286.047272 0.516 304.056732 26.997 END IONS BEGIN IONS TITLE=CCMSLIB00010147250 PEPMASS=488.106 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=MCE-DRUG NAME=Fulacimstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2 INCHI=InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1 INCHIAUX=JDARDSVOVYVQST-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147250 SCANS=17526 74.096092 1.482 79.020721 1.622 92.049164 3.914 148.039352 2.901 149.717148 1.364 165.050919 1.672 166.04985 1.492 173.517609 1.173 173.521637 1.59 173.531067 1.037 175.050323 100.0 176.045456 2.684 185.057083 3.033 187.050186 2.383 215.04509 1.068 261.051178 8.272 286.047974 1.013 304.056732 53.022999 END IONS BEGIN IONS TITLE=CCMSLIB00010147251 PEPMASS=488.106 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=MCE-DRUG NAME=Fulacimstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2 INCHI=InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1 INCHIAUX=JDARDSVOVYVQST-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147251 SCANS=17527 74.096237 1.221 92.049164 3.914 148.039352 2.901 165.050919 1.672 166.04985 1.492 173.517609 1.173 175.050323 100.0 176.045456 2.684 185.057175 3.033 187.050186 2.383 215.04509 1.068 261.051178 8.272 304.058075 3.824 END IONS BEGIN IONS TITLE=CCMSLIB00010147252 PEPMASS=488.106 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=MCE-DRUG NAME=Fulacimstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2 INCHI=InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1 INCHIAUX=JDARDSVOVYVQST-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147252 SCANS=17528 74.096054 2.796 79.020859 2.226 173.521637 2.999 185.057266 2.603 286.047974 1.91 304.056702 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147253 PEPMASS=488.106 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=MCE-DRUG NAME=Fulacimstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2 INCHI=InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1 INCHIAUX=JDARDSVOVYVQST-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147253 SCANS=17529 74.095985 2.664 79.020622 3.484 149.717148 2.93 173.531067 2.228 175.050095 3.079 185.056824 4.15 304.056671 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147254 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147254 SCANS=17530 41.03867 6.418 42.033905 1.241 43.017925 0.754 44.049557 1.011 45.033558 4.447 46.065182 0.676 55.041733 0.377 55.054127 1.714 56.0495 0.543 57.057285 1.139 58.065163 0.643 59.049114 3.637 65.038506 0.338 67.054214 0.457 68.049454 0.31 70.065063 1.051 72.044434 0.303 72.080666 13.553 73.052094 0.621 81.069885 0.644 83.048889 15.526 84.080719 2.45 87.043983 3.858 88.0756 2.732 98.096329 7.693 99.104218 0.372 100.075706 0.775 113.059639 1.674 114.091393 0.609 115.075096 0.999 116.070557 9.497 116.106834 19.48 127.075294 2.072 149.708099 0.39 149.714233 2.841 149.71759 2.794 149.723328 0.43 158.087051 0.687 158.117599 100.0 158.133163 0.539 173.513214 0.75 173.52002 1.71 173.523987 2.096 173.526123 1.503 173.531219 1.51 679.447388 0.582 END IONS BEGIN IONS TITLE=CCMSLIB00010147255 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147255 SCANS=17531 55.054089 1.714 57.057163 0.9 59.049011 2.011 70.064987 1.051 72.080544 13.553 73.051903 0.594 81.069885 0.644 83.048882 15.526 84.080605 0.994 87.043846 2.042 88.075508 2.732 98.09623 7.693 100.075653 0.761 113.059601 1.382 114.091423 0.609 115.075096 0.999 116.070419 5.201 116.106819 19.48 127.075294 2.072 158.087051 0.687 158.117599 100.0 158.133163 0.539 173.513214 0.75 173.519745 1.71 173.522781 1.985 173.525406 2.079 173.531219 1.51 679.447388 0.582 END IONS BEGIN IONS TITLE=CCMSLIB00010147256 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147256 SCANS=17532 55.054089 11.042 57.057163 5.795 59.049011 12.955 70.064987 6.771 72.080536 87.291 73.051903 3.824 81.069885 4.145 83.048889 100.0 84.080605 6.403 87.043846 13.151 88.075508 17.597 98.096207 49.549 100.075653 4.899 113.059578 4.011 114.091423 3.92 116.070435 33.5 116.106819 25.309999 158.11763 17.542999 173.522781 12.786 173.524948 13.391 END IONS BEGIN IONS TITLE=CCMSLIB00010147257 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147257 SCANS=17533 83.04892 8.715 116.10685 18.239 158.117661 100.0 158.133163 2.071 173.519745 6.575 173.530304 5.806 679.447388 2.237 END IONS BEGIN IONS TITLE=CCMSLIB00010147258 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147258 SCANS=17534 72.080566 1.454 83.048859 11.076 98.096306 2.162 113.059608 1.382 115.075096 0.999 116.070404 2.436 116.106812 19.48 127.075294 2.072 158.087051 0.687 158.117569 100.0 173.513214 0.75 173.526031 1.555 173.532303 1.284 END IONS BEGIN IONS TITLE=CCMSLIB00010147259 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147259 SCANS=17535 55.054085 15.492 59.049004 14.851 72.080513 76.678001 83.048874 100.0 84.080681 9.607 87.0438 10.427 88.075516 19.438 98.096199 56.327 116.070496 29.721001 116.10685 24.580999 158.118027 11.197 173.524948 26.658001 END IONS BEGIN IONS TITLE=CCMSLIB00010147260 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147260 SCANS=17536 83.048958 8.433 116.106842 20.823 158.117645 100.0 173.530304 8.869 END IONS BEGIN IONS TITLE=CCMSLIB00010147261 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=roxithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 INCHIAUX=RXZBMPWDPOLZGW-XMRMVWPWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147261 SCANS=17537 72.080597 1.454 83.048851 11.076 98.096298 2.162 113.059555 1.382 115.075096 0.999 116.070465 2.436 116.106812 19.48 127.07531 2.072 158.087051 0.687 158.117569 100.0 173.526031 1.555 END IONS BEGIN IONS TITLE=CCMSLIB00010147269 PEPMASS=1050.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME="(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1 INCHIAUX=KCSNGWMKFYVMKF-HGYIIGRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147269 SCANS=17545 44.049538 54.273998 56.049492 14.074 84.044304 52.116001 84.080681 100.0 100.039238 10.163 101.070854 37.286999 120.080803 48.521 129.102219 64.830002 149.714188 31.548 149.71666 47.648998 171.076599 47.306999 173.517441 53.091 173.520355 11.192 173.523804 74.064003 173.526779 68.828003 188.103516 20.530001 200.103012 35.539001 216.134918 19.127001 299.135956 61.759998 END IONS BEGIN IONS TITLE=CCMSLIB00010147270 PEPMASS=1050.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME="(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1 INCHIAUX=KCSNGWMKFYVMKF-HGYIIGRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147270 SCANS=17546 84.044266 52.116001 84.080643 100.0 101.070793 37.286999 120.080803 48.521 129.102219 64.830002 171.076599 47.306999 173.517441 53.091 173.524521 73.568001 173.526718 68.828003 188.103668 20.530001 200.10289 35.539001 216.134918 19.127001 299.135956 61.759998 END IONS BEGIN IONS TITLE=CCMSLIB00010147271 PEPMASS=1050.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME="(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1 INCHIAUX=KCSNGWMKFYVMKF-HGYIIGRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147271 SCANS=17547 84.044266 52.116001 84.080635 100.0 101.070793 37.286999 120.080803 48.521 129.102219 64.830002 171.076477 35.508999 173.524521 73.568001 END IONS BEGIN IONS TITLE=CCMSLIB00010147272 PEPMASS=1050.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME="(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1 INCHIAUX=KCSNGWMKFYVMKF-HGYIIGRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147272 SCANS=17548 84.080673 56.515999 129.102203 76.783997 171.076691 76.597 173.517441 85.962997 188.103668 33.241001 200.10289 57.543999 216.134918 30.969999 299.135956 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147273 PEPMASS=221.071 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=MCE-DRUG NAME=129-56-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2ccccc2-c2n[nH]c3c2c1ccc3 INCHI=InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) INCHIAUX=ACPOUJIDANTYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147273 SCANS=17549 63.022945 5.812 65.038589 2.171 87.022964 4.135 88.018242 0.79 89.038582 7.092 91.054222 0.978 111.023018 0.977 113.038605 8.376 114.033859 1.164 115.054253 16.025999 116.049553 1.638 137.038712 2.522 138.046555 1.272 139.054291 24.767 140.049545 15.948 149.702286 1.022 149.706207 0.946 149.709442 2.274 149.71608 2.626 149.718918 0.765 149.722275 2.23 149.727829 1.209 163.054367 7.677 164.049591 4.28 164.06221 18.296 165.057434 2.147 165.070038 94.535004 166.065292 42.91 168.057083 0.797 173.522537 0.905 173.524628 1.429 184.075836 1.808 191.060608 2.485 192.06839 13.199 193.06514 2.839 193.076202 3.488 221.005798 1.716 221.07135 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147274 PEPMASS=221.071 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=MCE-DRUG NAME=129-56-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2ccccc2-c2n[nH]c3c2c1ccc3 INCHI=InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) INCHIAUX=ACPOUJIDANTYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147274 SCANS=17550 139.054184 3.425 140.049377 2.56 164.062134 2.583 165.070084 25.443001 166.065353 13.477 184.075836 1.808 192.068527 4.443 221.005798 1.716 221.07135 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147275 PEPMASS=221.071 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=MCE-DRUG NAME=129-56-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2ccccc2-c2n[nH]c3c2c1ccc3 INCHI=InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) INCHIAUX=ACPOUJIDANTYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147275 SCANS=17551 139.054184 13.461 140.049377 10.06 164.062134 10.15 165.070084 100.0 166.065353 52.966999 184.075836 7.106 192.068527 17.462999 221.071533 8.125 END IONS BEGIN IONS TITLE=CCMSLIB00010147277 PEPMASS=221.071 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=MCE-DRUG NAME=129-56-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2ccccc2-c2n[nH]c3c2c1ccc3 INCHI=InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) INCHIAUX=ACPOUJIDANTYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147277 SCANS=17553 139.054352 13.461 164.062317 10.15 165.07016 100.0 166.06543 46.695999 192.068527 17.462999 221.071747 8.125 END IONS BEGIN IONS TITLE=CCMSLIB00010147278 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147278 SCANS=17554 41.038651 0.908 42.033886 2.466 43.017925 0.572 43.041576 0.739 44.049484 2.823 50.015148 0.322 53.038647 0.246 54.03384 0.813 55.041672 2.534 55.054249 7.694 56.049397 2.87 57.057129 1.01 63.022961 0.482 64.030762 0.221 66.033813 0.87 67.054329 0.209 68.049461 1.152 69.069832 2.616 70.065033 8.771 76.018143 0.264 77.025993 1.03 78.994476 1.027 80.049454 0.358 82.065071 0.693 83.072868 7.351 84.080566 100.0 84.086349 2.172 84.089478 1.551 84.092171 0.96 84.095955 0.491 85.088394 63.006001 85.094116 1.139 85.097412 0.815 85.100418 0.587 86.096207 0.912 91.041672 0.777 93.044678 0.297 95.036507 0.216 96.080635 1.348 98.096367 53.799999 98.099617 0.566 104.036858 2.398 105.04467 0.328 108.044296 0.438 118.052513 2.787 120.031815 0.498 121.039566 6.229 124.111931 4.347 126.091209 0.758 127.09893 4.168 128.106903 3.245 129.114563 1.275 135.055313 1.045 142.115982 0.577 142.122574 89.108002 142.129089 0.602 146.047424 1.176 146.072937 3.136 149.711884 0.541 149.715286 0.84 149.718338 0.811 156.101746 0.635 158.117493 5.816 163.050186 2.564 173.523834 0.872 173.531189 0.444 213.126389 1.109 215.082764 0.594 229.037552 7.853 230.128769 0.727 245.084503 0.88 296.116577 0.732 314.126953 66.737999 314.212128 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010147279 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147279 SCANS=17555 42.033791 0.885 43.041576 0.739 44.049408 2.823 55.05405 1.157 56.049358 2.87 57.057129 1.01 69.069626 0.714 70.064934 8.771 83.072762 3.613 84.080566 100.0 84.086349 2.172 84.089478 1.551 84.092171 0.96 84.095955 0.491 85.088394 63.006001 85.094116 1.139 85.097412 0.815 85.100418 0.587 86.096207 0.912 96.080559 1.348 98.096222 35.580002 118.052361 0.733 121.039505 2.94 124.111923 4.347 126.091125 0.437 127.09893 4.168 128.106857 3.245 129.114563 1.275 135.055298 0.419 142.122513 35.223 146.047394 0.465 146.072937 3.136 149.711884 0.541 149.718414 0.811 156.101746 0.635 158.11734 3.526 163.050201 1.168 173.523422 0.872 173.531189 0.444 213.126389 1.109 215.082764 0.594 229.037506 6.588 230.128769 0.727 245.084503 0.88 296.116577 0.732 314.126953 66.737999 314.212128 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010147280 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147280 SCANS=17556 83.072556 2.183 84.080376 8.795 85.088226 35.73 85.094437 0.946 85.09729 0.779 86.096046 0.993 98.096054 6.463 121.039291 0.87 124.111633 1.931 126.091064 0.648 127.09877 6.245 128.106613 2.551 129.114609 1.91 142.122314 30.716 146.072891 2.159 149.711884 0.81 149.718414 1.215 156.101685 0.898 158.117233 3.9 173.523422 1.306 229.037521 8.268 245.084503 1.319 296.116699 0.721 314.127075 100.0 314.212128 0.767 END IONS BEGIN IONS TITLE=CCMSLIB00010147281 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147281 SCANS=17557 42.033791 0.885 43.041576 0.739 44.049408 2.823 55.05405 1.157 56.049358 2.87 57.057129 1.01 69.069626 0.714 70.064919 8.771 83.072754 2.49 84.080551 100.0 84.086349 2.172 84.089478 1.551 84.092171 0.96 84.095955 0.491 85.088364 51.459999 85.094345 1.021 85.097488 0.815 86.096245 0.757 96.080559 1.348 98.096214 35.580002 118.052361 0.733 121.039528 2.94 124.111977 4.347 127.099159 0.456 128.106949 1.595 142.12262 18.681999 146.047394 0.465 146.072922 0.633 163.050201 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010147282 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147282 SCANS=17558 70.065056 1.274 83.072853 5.734 84.080688 28.84 85.088478 100.0 85.093742 1.808 85.100418 0.932 86.096291 1.448 98.096306 20.382 121.039528 4.319 124.111969 4.534 126.091187 0.694 127.099068 6.151 128.106934 5.15 129.114502 1.857 135.055298 0.665 142.122574 55.903999 146.072952 4.978 156.101807 1.008 158.117432 5.596 163.050201 1.854 173.531189 0.704 213.126389 1.76 215.082764 0.943 229.037491 10.457 230.128769 1.154 296.116486 1.162 314.126617 35.810001 END IONS BEGIN IONS TITLE=CCMSLIB00010147283 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147283 SCANS=17559 84.080643 71.600998 85.088394 100.0 98.096352 43.841 142.122498 42.688999 END IONS BEGIN IONS TITLE=CCMSLIB00010147284 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147284 SCANS=17560 83.072556 2.183 84.080376 8.795 85.088219 35.73 85.094437 0.946 85.09729 0.779 86.096046 0.993 98.096054 6.463 121.039291 0.87 124.111633 1.931 126.091064 0.648 127.09877 6.245 128.106613 2.551 129.114609 1.91 142.122314 30.716 146.072891 2.159 149.711884 0.81 156.101685 0.898 158.117233 3.9 173.523422 1.306 229.037521 8.268 245.084503 1.319 296.116699 0.721 314.127045 100.0 314.212128 0.767 END IONS BEGIN IONS TITLE=CCMSLIB00010147285 PEPMASS=314.127 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=MCE-DRUG NAME=Arimoclomol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1 INCHIAUX=SGEIEGAXKLMUIZ-XUVDNFPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147285 SCANS=17561 42.033791 0.885 43.041576 0.739 44.049408 2.823 55.05405 1.157 56.049358 2.87 57.057129 1.01 69.069626 0.714 70.064919 8.771 83.072754 2.49 84.080551 100.0 84.086349 2.172 84.089478 1.551 84.092171 0.96 84.095955 0.491 85.088364 51.459999 85.094345 1.021 85.097488 0.815 86.096245 0.757 96.080559 1.348 98.096214 35.580002 118.052361 0.733 121.039528 2.94 124.111977 4.347 127.099159 0.456 128.106949 1.595 142.12262 18.681999 146.047394 0.465 146.072922 0.633 163.050201 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010147286 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147286 SCANS=17562 41.038639 5.209 42.033867 1.651 42.682919 0.496 42.685276 0.72 44.049549 0.109 50.015167 0.147 51.022972 0.491 52.030785 1.066 53.002228 0.186 53.038612 0.554 54.010044 0.284 54.033852 1.382 54.046425 0.42 55.017857 0.389 55.041695 0.236 55.054211 11.504 56.049492 0.998 62.015099 0.196 63.02293 2.739 63.985142 0.331 64.030746 3.386 65.038559 12.324 66.046394 0.178 67.041695 0.109 67.054146 0.742 68.049416 0.714 68.997093 0.27 69.033501 0.14 69.069824 0.637 70.064919 9.782 70.069313 0.295 70.995056 0.131 75.022903 3.166 76.030724 0.547 77.002144 0.141 77.038544 0.434 78.033745 0.234 78.046371 3.078 79.01783 0.388 79.041618 2.003 79.054176 0.808 79.980042 0.548 80.049416 1.157 80.06205 0.362 81.03347 1.409 81.057281 0.336 81.069839 0.418 82.04126 0.156 82.064995 5.595 83.049126 0.292 83.072937 0.309 84.080673 2.939 90.046394 0.24 91.017815 0.944 91.041656 0.327 92.025642 1.859 92.049507 0.613 93.033478 1.157 93.05732 0.111 94.028618 0.292 94.041344 0.356 94.065094 1.036 95.012642 0.234 95.049149 1.5 95.085541 0.111 96.080696 4.83 103.017838 0.196 104.025681 0.215 105.033516 0.33 105.044769 0.205 106.041306 0.407 107.012726 1.192 107.036583 1.06 107.04911 1.344 108.020531 0.418 108.044403 1.683 108.056953 1.626 108.080811 0.146 109.028404 1.611 109.052254 0.542 109.064865 0.109 109.088676 0.361 110.036125 0.112 110.096352 12.68 110.099876 0.169 111.044014 0.418 118.041397 0.19 119.012817 0.191 119.023941 0.197 120.020576 4.99 120.044426 0.133 121.028389 3.464 122.023621 0.73 122.036217 0.419 122.096336 0.619 124.039253 0.239 124.075661 0.167 124.106712 0.541 124.111992 100.0 124.114319 1.484 124.117386 0.829 124.121391 0.92 124.12339 0.111 124.127968 0.535 124.13279 0.435 125.05986 0.205 127.038895 0.117 133.028519 0.119 135.007721 0.257 135.031448 0.25 135.044113 1.649 136.039307 0.631 136.051926 1.135 137.023346 2.717 137.034561 0.14 137.04715 3.474 138.031204 1.115 138.984863 0.716 139.038925 0.892 149.023407 0.161 149.034546 1.379 149.714401 0.503 149.717499 0.377 152.034271 0.269 153.018234 0.122 154.979706 1.153 163.039032 0.136 164.046967 0.972 165.042236 0.682 166.026154 0.121 167.034073 0.195 170.998566 0.747 173.518982 0.278 173.522614 0.321 173.524948 0.351 173.528809 0.28 174.022217 0.147 177.029678 0.287 183.982712 1.352 184.017731 0.545 184.990463 2.72 185.985611 0.287 188.001328 0.508 196.036606 0.116 197.985794 0.123 198.993515 0.465 200.001343 3.561 201.009201 16.087999 203.996368 0.311 212.985443 0.314 215.996384 2.061 227.996643 0.143 229.004364 0.592 244.004944 0.307 244.027756 27.386 244.042587 0.202 246.007202 0.135 247.014969 0.852 342.112854 0.56 384.15918 33.098999 END IONS BEGIN IONS TITLE=CCMSLIB00010147287 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147287 SCANS=17563 41.038544 2.485 42.033775 2.019 42.682919 1.02 42.685276 1.481 55.054077 8.551 56.04948 0.686 65.038383 0.503 67.054016 1.245 68.049301 1.243 69.069748 0.741 70.064873 20.114 70.069313 0.606 79.054077 0.51 80.049248 0.508 81.069824 0.769 82.064865 9.758 84.080536 3.686 94.064941 0.869 96.080559 7.314 107.048973 0.553 108.05677 1.014 109.088768 0.456 110.096199 11.819 120.020439 0.444 122.096291 1.273 124.111839 100.0 124.121391 1.891 124.127968 1.101 124.13279 0.894 135.044113 0.796 136.05188 1.128 137.047119 0.998 149.713593 0.889 173.518982 0.572 173.526184 0.538 173.528809 0.575 184.990601 0.544 200.00145 1.151 201.009323 11.773 229.004578 0.677 244.004944 0.63 244.027954 56.312 247.01532 1.394 342.112854 1.152 384.15918 68.059998 END IONS BEGIN IONS TITLE=CCMSLIB00010147288 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147288 SCANS=17564 41.038544 4.789 42.033783 3.891 55.0541 16.482 56.04948 1.322 65.038383 0.97 67.054054 2.399 68.049301 2.397 69.06974 1.428 70.064926 34.937 79.054077 0.983 80.049248 0.979 81.069733 1.483 82.064919 18.809 84.080612 7.104 94.064941 1.675 96.080627 14.098 107.048973 1.065 108.05677 1.955 109.088768 0.879 110.096268 21.371 120.020439 0.857 122.096375 2.454 124.111984 100.0 124.120888 1.669 135.044113 1.535 136.05188 2.174 137.047119 1.924 173.526184 1.037 184.990601 1.049 200.00145 2.219 201.009293 22.691 229.004578 1.305 244.004944 1.215 244.028061 84.896004 247.01532 2.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147289 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147289 SCANS=17565 42.682919 1.498 42.685276 2.176 70.064751 1.512 110.096199 1.032 124.111679 22.302 149.713593 1.306 173.518982 0.841 244.028061 3.129 342.112671 1.693 384.159149 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147290 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147290 SCANS=17566 41.038548 1.032 42.033749 0.634 55.054028 3.67 67.053963 0.904 68.049301 0.76 69.069756 0.548 70.064835 20.114 70.069313 0.606 81.069954 0.525 82.064796 7.267 84.080421 2.352 96.08046 4.856 110.09613 11.819 122.096191 1.003 124.111786 100.0 124.12162 1.891 124.127968 1.101 124.13279 0.894 173.528809 0.575 201.009659 1.038 244.027847 56.312 342.113159 0.711 384.160736 1.909 END IONS BEGIN IONS TITLE=CCMSLIB00010147291 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147291 SCANS=17567 41.038544 4.789 42.033783 3.891 55.0541 16.482 56.04948 1.322 65.038383 0.97 67.054054 2.399 68.049301 2.397 69.06974 1.428 70.064926 34.937 79.054077 0.983 80.049248 0.979 81.069733 1.483 82.064919 18.809 84.080612 7.104 94.064941 1.675 96.080627 14.098 107.048973 1.065 108.05677 1.955 109.088768 0.879 110.096268 21.371 120.020439 0.857 122.096375 2.454 124.111984 100.0 124.120888 1.669 135.044113 1.535 136.05188 2.174 137.047119 1.924 173.526184 1.037 184.990601 1.049 200.00145 2.219 201.009293 22.691 229.004578 1.305 244.004944 1.215 244.028061 84.896004 247.01532 2.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147292 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147292 SCANS=17568 42.682919 1.498 42.685276 2.176 70.064751 1.512 110.096199 1.032 124.111664 22.302 173.519852 0.784 244.028061 3.129 342.112671 1.693 384.159119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147293 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=MCE-DRUG NAME=VERALIPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147293 SCANS=17569 41.038548 1.032 42.033749 0.634 55.054028 3.67 67.053963 0.904 68.049301 0.76 69.069756 0.548 70.064835 20.114 70.069313 0.606 81.069954 0.525 82.064796 7.267 84.080421 2.352 96.08046 4.856 110.09613 11.819 122.096191 1.003 124.111778 100.0 124.12162 1.891 124.127968 1.101 124.13279 0.894 201.009659 1.038 244.027847 56.312 342.113159 0.711 384.160736 1.909 END IONS BEGIN IONS TITLE=CCMSLIB00010147294 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Linagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 INCHIAUX=LTXREWYXXSTFRX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147294 SCANS=17570 42.033875 3.786 50.015137 3.825 51.022953 2.061 52.580452 2.055 52.583649 1.892 54.033829 1.34 55.029076 1.189 55.054249 1.893 56.049454 2.359 63.022892 1.124 65.038551 1.731 66.046387 3.455 67.029037 8.556 67.054214 3.987 68.049431 4.476 69.044685 8.074 69.057251 1.147 70.065094 3.65 75.022873 3.517 76.018089 1.588 76.030685 1.41 77.038559 0.9 80.049446 1.678 81.044662 6.333 82.040024 0.673 82.065109 3.894 83.072968 0.727 84.055527 0.969 84.080742 4.942 89.038528 3.347 90.046402 1.792 91.054184 15.132 93.04464 0.727 94.040047 3.229 94.065063 2.411 95.049095 3.918 95.060371 1.191 96.055527 1.923 97.075989 0.837 102.033813 2.128 104.049576 0.787 105.044762 0.694 107.060371 0.733 108.055527 1.638 109.075981 26.806 110.06002 1.818 111.066399 1.823 111.091621 4.429 116.049454 21.974001 117.057251 11.086 118.065056 5.786 119.06028 1.611 120.044365 2.061 120.055534 1.16 121.063393 1.112 121.076004 4.75 122.034767 2.007 122.083588 0.69 123.066635 2.227 123.078987 1.027 123.09156 0.818 124.086792 0.8 125.082207 6.192 125.107033 0.751 126.089844 1.904 128.049332 0.993 130.039917 4.058 130.065125 1.226 134.071243 0.991 135.066437 2.072 136.074295 0.74 136.08696 6.846 137.082184 20.344999 139.061676 5.565 139.0979 2.276 142.052551 0.739 143.060364 14.008 144.068207 3.548 146.071594 1.458 147.066483 0.828 148.074539 1.638 148.087082 1.592 149.070999 4.497 149.082031 3.488 149.094727 1.117 149.713348 2.183 149.716171 4.396 149.718445 3.593 149.721176 1.081 150.102493 1.871 151.061584 3.905 152.081726 1.266 153.077179 10.158 157.063583 1.223 157.076233 2.425 158.071396 1.553 158.083923 63.248001 159.091736 2.169 161.082306 1.508 163.061111 0.778 163.08522 1.016 163.098068 2.634 164.081757 0.768 165.07724 21.426001 167.056442 0.706 171.092407 1.66 172.087219 1.915 173.521423 0.922 173.524261 2.891 173.526276 1.712 173.530167 2.441 175.0616 1.135 175.08667 11.062 175.098495 2.685 176.09314 1.376 176.106018 7.927 177.077057 1.405 177.113647 33.433998 178.121613 11.081 182.067627 1.375 188.11853 1.74 189.077148 1.094 190.0849 2.993 191.093201 2.499 192.124481 1.259 194.067337 3.836 194.140182 3.258 198.065826 1.639 199.074432 8.462 200.082108 10.786 200.118332 1.509 201.113113 1.696 203.093109 5.401 204.100845 6.696 205.108597 74.151001 206.071243 0.928 208.083099 5.424 209.107254 0.899 218.068436 2.102 220.119446 1.778 222.135437 7.588 229.108566 5.254 229.145248 11.227 232.08345 0.589 234.099625 1.652 236.114502 1.639 246.098877 14.335 257.139984 16.886999 263.125244 31.104 274.167572 1.702 284.114227 1.574 322.119293 1.314 323.127075 1.287 335.126129 2.001 336.133118 7.586 337.128448 9.018 338.134064 1.936 348.141937 1.862 349.139893 2.494 350.136749 15.565 351.143799 16.490999 363.143768 2.372 364.151642 27.936001 365.157837 1.8 375.144287 10.099 376.15155 1.451 390.168884 1.985 393.190643 2.205 402.167603 3.848 403.175323 22.801001 404.183075 7.93 420.202271 24.372999 456.21579 4.108 473.241943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147295 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Linagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 INCHIAUX=LTXREWYXXSTFRX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147295 SCANS=17571 42.033924 2.395 52.580452 2.055 52.583649 1.892 56.049427 2.07 69.044746 3.694 70.065163 1.73 80.049469 1.678 82.065216 3.894 84.080765 4.942 94.065056 2.411 109.076111 2.234 111.066399 1.823 111.091637 1.764 116.049599 9.03 118.065186 1.364 119.060204 1.611 121.076019 4.75 123.066757 2.227 125.082207 6.192 126.089844 1.904 136.08728 1.622 137.082306 11.7 139.061676 5.565 139.098038 1.811 144.068283 3.548 146.071594 1.458 148.074539 1.638 148.087173 1.592 149.070999 4.497 151.061584 3.905 153.077179 10.158 157.076614 2.038 158.084045 35.737 161.082474 1.508 163.098068 2.634 165.077408 15.993 171.092407 1.66 172.087387 1.915 173.523682 2.891 173.530167 2.441 175.086685 11.062 175.099823 2.655 176.106186 7.927 177.076935 1.405 177.113815 25.763 178.121613 11.081 182.067627 1.375 188.11853 1.74 191.093201 2.499 194.067383 3.836 194.140182 3.258 198.065826 1.639 199.074432 8.462 200.082169 10.786 200.118332 1.509 201.113113 1.696 203.093216 5.401 204.100983 6.696 205.108765 48.214001 208.08316 5.106 218.068436 2.102 222.135437 7.588 229.108566 5.254 229.145248 11.227 234.099625 1.652 236.114502 1.639 246.098953 14.335 257.139984 16.886999 263.125488 23.771999 274.167572 1.702 284.114227 1.574 322.119293 1.314 323.127075 1.287 335.126129 2.001 336.133118 7.586 337.128448 9.018 338.134064 1.936 348.141937 1.862 349.139893 2.494 350.136749 15.565 351.143799 16.490999 363.143951 2.372 364.151794 27.936001 365.157104 1.8 375.144287 10.099 376.15155 1.451 390.168884 1.985 393.190643 2.205 402.167603 3.848 403.175323 22.801001 404.183075 7.93 420.202271 24.372999 456.21579 4.108 473.241943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147296 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Linagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 INCHIAUX=LTXREWYXXSTFRX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147296 SCANS=17572 42.033924 4.967 56.049427 4.293 69.044746 7.662 70.065163 3.588 80.049469 3.481 82.065269 8.076 84.08075 10.25 94.065056 5.0 109.076111 4.633 111.066399 3.782 111.091637 3.659 116.049599 18.73 118.065186 2.83 119.060204 3.341 121.075989 9.851 123.066757 4.62 125.082207 12.843 126.089844 3.949 136.08728 3.363 137.082306 24.266001 139.0616 11.543 139.098038 3.757 144.068283 7.359 146.071594 3.023 148.074539 3.397 148.087173 3.303 149.07106 6.904 151.061584 8.1 153.077286 21.069 157.076614 4.226 158.084137 74.122002 161.082474 3.129 163.098068 5.463 165.077438 33.171001 171.092407 3.442 172.087387 3.972 175.086716 22.944 175.099823 5.506 176.106186 16.441 177.076935 2.914 177.113876 53.435001 178.121704 22.982 182.067627 2.851 188.11853 3.609 191.093124 5.184 194.067383 7.957 194.140366 6.758 198.065826 3.4 199.074539 17.551001 200.082199 22.370001 201.113113 3.518 203.093185 11.202 204.101196 10.313 205.108887 100.0 208.083252 10.591 218.068436 4.36 222.13588 4.221 229.108612 10.898 229.145493 12.592 234.100006 3.427 236.114044 3.4 246.099091 29.731001 257.140442 7.839 263.126068 14.232 335.126129 4.151 336.133392 14.6 337.12915 5.596 349.140228 3.964 350.137543 22.990999 351.144165 10.628 364.152252 31.243 375.145691 7.422 376.151276 3.009 402.167786 4.423 404.183441 9.753 END IONS BEGIN IONS TITLE=CCMSLIB00010147297 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Linagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 INCHIAUX=LTXREWYXXSTFRX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147297 SCANS=17573 52.580452 2.055 52.583649 1.892 173.530167 2.441 257.139435 1.814 274.167572 1.702 403.176605 2.768 420.202789 24.372999 456.21579 4.108 473.241943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147298 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Linagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 INCHIAUX=LTXREWYXXSTFRX-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147298 SCANS=17574 82.065147 7.549 84.080772 10.956 121.076073 6.417 139.06192 3.926 149.070953 10.458 153.076767 5.941 158.083908 52.77 165.077011 3.451 173.523682 6.724 175.086578 6.827 176.106186 7.214 177.113602 15.378 178.121475 16.155001 191.093307 3.571 194.139832 4.217 199.073929 3.946 200.082123 17.247 200.118332 3.511 203.093307 4.345 204.100815 15.574 205.108627 100.0 208.082932 4.65 222.135315 17.649 229.108521 10.571 229.145126 26.112 234.099136 3.056 236.115051 3.183 246.09877 26.386 257.139923 39.276001 263.125336 55.290001 284.114227 3.661 322.119293 3.056 323.127075 2.992 336.132874 17.643999 337.128235 20.976 338.134064 4.503 348.141937 4.331 349.139648 5.802 350.136169 36.202 351.143677 38.356998 363.143951 5.517 364.15155 64.973999 365.157104 4.187 375.143799 23.489 376.151825 3.216 390.168884 4.616 393.190643 5.129 402.167511 8.949 403.175171 53.030998 404.182861 18.443001 420.201294 31.219 END IONS BEGIN IONS TITLE=CCMSLIB00010147307 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147307 SCANS=17583 40.018253 6.433 41.026123 0.039 41.03854 6.682 41.040657 0.203 42.033897 6.236 43.017883 0.147 43.02914 0.928 43.054176 22.907 43.056335 0.811 43.058544 0.215 44.013149 0.538 52.018204 12.064 53.002087 2.731 53.03862 0.03 53.997334 0.186 55.017662 0.114 66.033775 0.08 67.029053 8.402 67.031143 0.097 67.989075 0.064 68.013054 6.787 68.015213 0.075 69.008324 0.272 69.044701 10.624 69.046906 0.095 70.028732 0.08 70.065063 0.121 71.023979 0.67 71.043709 0.084 71.04895 27.083 71.053375 0.639 71.055931 0.476 71.058067 0.244 71.060715 0.105 78.008415 0.109 80.049408 0.485 81.044632 0.146 85.039627 0.045 93.04464 0.114 94.039978 6.086 94.042717 0.077 95.01268 0.092 95.018364 0.048 95.023956 37.921001 95.02697 0.56 95.030724 0.075 107.060333 0.059 110.023605 0.118 112.029053 0.028 112.032104 0.224 112.035286 0.042 112.038864 0.132 112.04496 0.225 112.050446 100.0 112.053635 1.035 112.057785 0.824 112.0644 0.524 112.068367 0.43 112.074036 0.198 112.078979 0.082 112.084328 0.063 112.132011 0.03 113.034447 0.063 124.050407 0.162 125.070824 0.037 128.070587 0.086 135.055161 0.032 136.050446 0.101 138.018524 0.091 140.071289 0.057 149.712204 0.095 149.715256 0.132 149.717377 0.095 154.060974 0.104 156.029007 0.076 163.050156 0.601 164.045319 0.052 168.065628 0.752 169.031967 0.098 170.035187 0.137 171.027863 0.625 172.031403 0.316 173.521515 0.062 173.524033 0.126 173.526184 0.085 173.52887 0.109 173.532715 0.064 178.061295 0.031 182.056 0.12 182.092911 0.419 183.065414 0.087 187.059799 0.059 198.07634 0.181 206.056274 0.633 212.103378 0.205 229.107788 0.782 252.095306 0.081 256.118439 0.277 294.109558 0.223 323.096741 0.066 326.160889 0.217 452.203552 0.088 495.134338 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00010147308 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147308 SCANS=17584 41.038525 13.129 41.040657 0.4 42.033791 0.585 43.054169 45.007 43.056335 1.593 43.058544 0.423 52.018112 0.425 53.002083 5.366 53.997334 0.365 55.017662 0.224 67.028992 0.201 67.989075 0.126 68.012932 0.167 69.044571 1.247 71.043709 0.166 71.04895 53.213001 71.053375 1.256 71.055931 0.936 71.058067 0.479 71.060715 0.206 78.008415 0.214 81.044632 0.286 94.039833 0.563 95.023849 3.294 110.023605 0.231 112.031952 0.44 112.050369 100.0 112.058205 1.619 112.064392 1.03 112.068527 0.845 112.073936 0.388 112.078979 0.162 112.084328 0.124 124.050407 0.318 128.070587 0.169 140.071289 0.112 149.712204 0.186 168.065643 1.478 169.031967 0.192 170.035187 0.269 171.027863 1.228 172.031403 0.621 173.523285 0.235 173.52887 0.214 173.532715 0.126 182.055984 0.176 182.092926 0.823 183.065414 0.171 187.059799 0.115 198.07634 0.356 206.056458 1.018 212.103378 0.402 229.107788 1.537 252.095306 0.159 256.118439 0.545 294.109558 0.438 323.096741 0.13 326.160889 0.426 452.203552 0.172 495.134338 0.563 END IONS BEGIN IONS TITLE=CCMSLIB00010147309 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147309 SCANS=17585 41.038536 2.501 43.05418 4.45 52.018127 0.425 53.00209 5.366 53.997314 0.365 55.017662 0.224 67.028992 0.201 67.989075 0.126 68.012932 0.167 69.044571 1.247 71.048981 2.946 78.008484 0.214 81.044632 0.286 94.039833 0.563 95.023842 3.294 112.031952 0.44 112.050377 100.0 112.058006 1.619 112.064491 1.03 112.068474 0.845 112.073883 0.388 112.078972 0.156 168.06572 0.18 169.031967 0.192 170.035187 0.269 171.027863 1.228 172.031403 0.621 173.523285 0.235 173.529022 0.2 252.095306 0.159 323.096741 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010147310 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147310 SCANS=17586 41.038525 17.551001 41.040642 0.461 42.033806 0.279 43.054165 60.165001 43.056332 2.129 43.058544 0.565 53.002083 3.802 53.997356 0.291 71.043709 0.222 71.04895 71.135002 71.05336 1.679 71.055992 1.252 71.058067 0.641 71.060608 0.275 110.023468 0.309 112.032005 0.367 112.050369 100.0 112.058319 1.83 112.064438 1.021 112.068542 0.887 112.073715 0.327 112.078987 0.217 124.050354 0.406 128.070587 0.226 168.065643 1.931 173.527985 0.286 173.533401 0.158 182.092865 1.1 183.065491 0.228 198.076462 0.477 206.056488 1.36 212.103394 0.537 229.107773 2.054 256.118439 0.729 294.109467 0.586 326.160889 0.57 452.203552 0.23 495.134308 0.752 END IONS BEGIN IONS TITLE=CCMSLIB00010147311 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147311 SCANS=17587 41.038525 14.86 41.040668 0.498 42.033787 0.73 43.054173 18.900999 43.056355 0.656 52.018074 0.191 53.002075 4.314 53.997337 0.312 71.048943 52.782001 71.053398 1.307 71.05584 0.795 71.057991 0.529 71.060837 0.224 78.008324 0.18 95.023949 0.215 110.023758 0.251 112.031914 0.483 112.050354 100.0 112.058319 1.822 112.064217 0.967 112.068573 0.855 112.074158 0.421 112.084328 0.154 124.050453 0.397 140.071289 0.14 149.712204 0.232 168.065643 1.844 173.529724 0.228 173.532059 0.157 182.055984 0.22 182.093063 0.507 183.065323 0.202 187.059799 0.144 198.076035 0.19 206.056412 0.996 212.103363 0.381 229.107849 0.445 256.118439 0.33 294.109741 0.327 495.134399 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010147312 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147312 SCANS=17588 41.038532 2.501 43.054184 4.45 52.018127 0.425 53.00209 5.366 53.997314 0.365 55.017662 0.224 67.028992 0.201 67.989075 0.126 68.012932 0.167 69.044571 1.247 71.048981 2.946 78.008484 0.214 81.044632 0.286 94.039833 0.563 95.023842 3.294 112.031952 0.44 112.050377 100.0 112.058006 1.619 112.064491 1.03 112.068474 0.845 112.073883 0.388 112.078972 0.156 168.06572 0.18 169.031967 0.192 170.035187 0.269 171.027863 1.228 172.031403 0.621 173.523285 0.235 252.095306 0.159 323.096741 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010147313 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147313 SCANS=17589 41.038525 17.551001 41.040642 0.461 41.041649 0.461 42.033806 0.279 43.054165 60.165001 43.056332 2.129 43.057404 1.483 43.058544 0.565 43.059807 0.223 53.002083 3.802 53.997356 0.291 71.043709 0.222 71.04895 71.135002 71.05336 1.679 71.055992 1.252 71.058067 0.641 71.060608 0.275 110.023468 0.309 112.032005 0.367 112.050369 100.0 112.058319 1.83 112.064438 1.021 112.068542 0.887 112.073715 0.327 112.078987 0.217 124.050354 0.406 128.070587 0.226 168.065643 1.931 173.527985 0.286 182.092865 1.1 183.065491 0.228 198.076462 0.477 206.056488 1.36 212.103394 0.537 229.107773 2.054 256.118439 0.729 294.109467 0.586 326.160889 0.57 452.203552 0.23 495.134308 0.752 END IONS BEGIN IONS TITLE=CCMSLIB00010147314 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=balapiravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 INCHIAUX=VKXWOLCNTHXCLF-DXEZIKHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147314 SCANS=17590 41.038525 14.86 41.040668 0.498 41.04158 0.306 42.033787 0.73 43.054173 18.900999 43.056355 0.656 43.057362 0.431 52.018074 0.191 53.002075 4.314 53.997337 0.312 71.048943 52.782001 71.053398 1.307 71.05584 0.795 71.057991 0.529 71.060837 0.224 78.008324 0.18 95.023949 0.215 110.023758 0.251 112.031914 0.483 112.050354 100.0 112.058319 1.822 112.064217 0.967 112.068573 0.855 112.074158 0.421 112.084328 0.154 124.050453 0.397 140.071289 0.14 149.712204 0.232 168.065643 1.844 173.529724 0.228 182.055984 0.22 182.093063 0.507 183.065323 0.202 187.059799 0.144 198.076035 0.19 206.056412 0.996 212.103363 0.381 229.107849 0.445 256.118439 0.33 294.109741 0.327 495.134399 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010147315 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147315 SCANS=17591 41.038647 0.362 42.03389 1.826 44.049511 1.462 44.979374 0.942 46.065155 6.008 51.022968 2.711 53.038612 1.736 54.033855 3.509 55.017872 5.498 55.054264 0.605 56.013111 1.634 56.049488 1.016 65.038605 0.413 67.041656 0.943 67.054253 0.447 68.049461 0.901 70.065102 0.416 72.044319 100.0 72.047218 0.946 72.080742 0.358 77.038559 4.323 79.054192 15.918 80.049438 6.053 81.057281 6.7 81.069832 0.69 82.065109 2.799 85.010597 1.006 86.005852 0.935 94.065086 31.127001 94.068085 0.471 95.049118 4.311 95.072906 8.672 96.044426 0.298 96.080742 58.990002 96.08387 0.761 97.039597 0.464 97.064804 0.342 100.075661 5.358 102.037193 0.502 104.049423 0.455 105.044701 0.788 107.049095 4.233 111.055367 0.386 111.067795 0.328 112.021492 4.639 114.037109 0.581 122.059975 3.673 124.075653 18.261 124.112068 1.241 127.032516 0.273 128.052887 0.651 129.021286 2.954 130.005478 1.787 132.044403 0.789 138.037186 1.045 139.045013 0.816 139.086731 0.91 140.016418 0.345 149.710052 0.466 149.712708 0.637 149.715698 1.935 149.718109 1.474 149.719849 0.294 149.721161 0.443 152.052887 0.317 152.099686 0.304 152.106979 44.598999 152.110611 0.31 153.040878 0.333 153.048096 53.566002 155.000732 18.245001 155.027359 1.424 155.063751 2.511 156.011353 0.548 158.027039 1.732 164.052917 0.418 167.08165 0.441 167.118027 1.051 169.016373 0.417 169.133606 47.396 169.142029 0.277 171.091782 0.643 172.021545 0.285 172.099808 0.418 173.521912 1.286 173.524704 1.284 177.048233 4.476 181.043167 0.432 182.995773 0.911 188.052979 0.574 190.068954 2.282 191.063644 0.405 195.113022 2.392 196.144623 0.297 198.069717 1.467 199.053879 5.74 200.094543 0.431 201.102463 0.481 205.079727 8.244 205.097382 0.697 212.139511 0.635 216.048019 0.661 217.079727 0.557 218.050812 0.324 220.090591 0.427 232.091248 2.064 233.074951 4.481 245.116348 0.282 248.122269 1.059 250.102051 1.114 260.08609 0.663 261.069427 1.509 275.133759 0.738 276.117035 13.499 278.095856 0.387 278.132416 1.023 280.113098 0.771 291.047668 0.672 293.144592 0.756 303.127747 0.579 304.111664 2.869 305.143585 2.277 306.127563 7.628 321.139252 1.253 323.154114 5.483 348.185211 14.727 349.132935 0.804 349.16925 30.941999 350.137756 0.507 351.122437 0.735 366.195923 15.54 366.249786 0.544 376.181915 1.257 392.174744 0.683 505.1427 0.767 548.183594 3.036 END IONS BEGIN IONS TITLE=CCMSLIB00010147316 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147316 SCANS=17592 44.0494 1.781 46.065029 7.334 72.044182 100.0 72.04863 2.183 79.054024 5.929 94.064934 7.745 95.072891 1.439 96.080551 20.063 107.048996 9.297 112.021439 11.367 114.037086 1.424 122.059875 4.733 124.07563 11.516 128.052979 1.51 129.021286 7.238 130.005478 4.38 139.086731 2.229 149.71582 2.033 152.106995 69.916 153.048187 53.088001 155.000732 44.709 155.027344 3.49 155.063782 6.055 158.027039 4.245 167.118011 2.576 169.133713 20.500999 173.521851 3.152 173.525635 2.865 182.995773 2.231 190.069092 5.593 195.11322 5.862 198.069916 3.595 199.054077 14.065 205.080032 9.025 232.091324 5.057 233.0755 8.61 248.122757 2.442 250.102051 2.73 260.08609 1.625 261.069427 2.151 275.133759 1.807 276.117767 11.27 280.113098 1.888 291.047668 1.646 293.144592 1.852 303.127747 1.419 304.111664 2.803 305.144318 1.824 306.128662 4.23 321.139252 3.071 323.154327 13.437 348.18576 7.068 349.169952 23.945999 351.122437 1.801 366.196136 38.081001 366.249786 1.332 376.181915 3.08 392.174744 1.673 505.1427 1.879 548.183594 7.44 END IONS BEGIN IONS TITLE=CCMSLIB00010147317 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147317 SCANS=17593 44.0494 1.781 46.065014 7.334 72.044167 100.0 72.04863 2.183 79.054024 5.929 94.064934 7.745 95.072891 1.439 96.080551 20.063 107.049004 9.297 112.021439 11.367 114.037086 1.424 122.059875 4.733 124.07563 11.516 128.052979 1.51 129.021271 7.238 130.005478 4.38 139.086731 2.229 152.107025 42.772999 153.048187 53.088001 155.000717 44.709 155.027344 3.49 155.063812 6.055 158.027039 4.245 167.118088 2.324 169.133698 8.425 173.525421 2.779 182.995972 2.098 190.069092 5.593 195.113281 5.862 198.070099 1.439 199.054047 14.065 205.080032 9.025 232.091324 5.057 233.0755 8.61 248.122757 2.442 250.102051 2.73 260.08609 1.625 261.069427 2.151 275.133759 1.807 276.118134 11.27 END IONS BEGIN IONS TITLE=CCMSLIB00010147318 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147318 SCANS=17594 46.06509 2.953 72.04435 10.884 107.048973 2.104 129.021301 3.591 152.10704 100.0 155.000793 3.997 155.063736 6.773 167.117935 3.685 169.133759 29.322001 173.521255 4.318 173.525253 4.097 182.99559 3.192 195.113022 2.786 198.069839 5.142 199.054245 2.361 276.117188 10.39 280.113098 2.701 291.047668 2.354 293.144592 2.649 303.127747 2.029 304.111664 4.01 305.144318 2.609 306.128662 6.051 321.139252 4.393 323.154541 19.218 348.186096 10.109 349.170227 34.25 351.122955 2.576 366.196747 38.167999 376.181915 4.405 392.174744 2.393 505.1427 2.687 END IONS BEGIN IONS TITLE=CCMSLIB00010147319 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147319 SCANS=17595 149.71582 5.338 152.106476 21.929001 169.133453 7.585 173.52243 8.276 173.526245 7.193 323.152863 5.167 348.184662 5.963 349.168884 16.886 351.121857 4.393 366.195709 100.0 366.249786 3.498 548.183594 19.538 END IONS BEGIN IONS TITLE=CCMSLIB00010147320 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147320 SCANS=17596 44.049377 4.023 46.065002 9.882 72.044136 100.0 79.054008 5.59 94.064896 6.118 96.080498 16.388 107.049049 7.626 112.021416 10.002 122.060051 5.265 124.075531 10.225 129.021088 7.109 130.005493 5.165 152.106979 38.591 153.048126 53.811001 155.000702 42.408001 155.063492 5.878 158.026688 4.015 169.133606 8.659 190.06929 6.257 195.113205 5.553 199.05397 12.2 205.080338 6.786 232.091904 5.072 233.07547 6.312 276.11792 9.373 END IONS BEGIN IONS TITLE=CCMSLIB00010147321 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147321 SCANS=17597 72.044212 8.704 152.107025 100.0 169.133652 27.709 173.525253 10.324 276.117554 13.676 306.129639 10.9 321.139435 6.313 323.154938 26.919001 348.187317 14.413 349.170929 55.043999 366.197632 57.18 376.182831 8.506 END IONS BEGIN IONS TITLE=CCMSLIB00010147322 PEPMASS=548.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=EDOXABAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 INCHIAUX=HGVDHZBSSITLCT-JLJPHGGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147322 SCANS=17598 152.106354 10.941 169.13414 4.653 173.52243 9.64 323.152283 6.018 348.18454 4.913 349.168732 17.726 366.195648 100.0 548.184082 22.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010147323 PEPMASS=203.081 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=MCE-DRUG NAME=TOLIMIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 INCHI=InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) INCHIAUX=HJQILFPVRNHTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147323 SCANS=17599 41.0261 0.42 42.010128 0.185 42.033875 0.146 46.51326 0.166 50.015137 0.373 51.022942 7.324 52.018188 0.123 53.038589 1.299 54.046436 0.18 58.028683 0.221 62.015118 0.41 63.022903 2.389 64.030731 0.573 65.038544 2.655 66.046417 0.314 68.03685 0.757 69.020805 2.854 69.992363 0.116 71.023903 0.666 75.022827 0.282 76.03067 0.185 77.038513 2.263 78.046288 0.167 79.054153 4.02 89.038536 10.969 90.046356 8.008 91.047638 0.196 91.054123 12.274 91.059471 0.2 92.061951 0.291 93.069862 0.502 95.049072 16.669001 95.052612 0.174 96.0317 1.214 102.046349 2.102 103.054146 43.928001 103.057579 0.434 104.049408 0.556 105.044647 2.012 105.069794 21.618 105.073929 0.217 105.07663 0.242 106.065186 0.193 108.057571 0.195 109.064697 3.872 113.034584 0.394 113.038475 0.186 114.033745 0.205 115.041641 0.368 115.054146 2.377 116.049416 0.439 116.061935 0.122 117.057213 21.698999 117.059357 0.345 118.064995 4.465 119.049263 0.405 119.060295 0.778 119.072784 0.432 120.080688 3.513 128.049469 0.28 129.057236 0.258 130.041351 0.148 130.065079 5.66 130.07637 0.211 131.049042 0.732 131.060669 0.223 131.073044 0.568 132.068375 0.417 132.080658 5.346 133.053116 0.264 133.064682 5.853 133.076324 0.282 140.049484 0.247 142.05278 0.352 142.065201 0.364 143.036484 1.2 144.056808 0.348 144.068405 0.214 145.052475 0.294 146.060013 3.706 147.090851 0.181 148.075989 0.277 149.715347 0.359 149.717209 0.349 156.044327 0.775 156.0681 0.151 157.052094 0.397 157.076202 0.285 158.052353 0.247 158.059982 37.868 158.067673 0.258 158.083832 0.604 159.044067 1.722 159.067871 0.36 159.091385 0.261 160.063248 0.154 160.075668 22.221001 161.083115 0.278 173.520996 0.481 173.5233 0.179 173.525757 0.143 175.086411 0.308 176.070724 0.218 185.048309 0.168 185.070786 0.386 186.039597 0.119 186.042374 0.22 186.04509 0.582 186.047104 0.336 186.055008 78.785004 186.064758 0.493 186.093521 0.254 187.050034 0.186 203.036911 0.643 203.081665 100.0 203.116608 0.516 203.126389 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010147324 PEPMASS=203.081 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=MCE-DRUG NAME=TOLIMIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 INCHI=InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) INCHIAUX=HJQILFPVRNHTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147324 SCANS=17600 41.0261 0.42 42.010128 0.185 53.038624 0.178 58.028683 0.221 65.038544 2.655 68.03685 0.757 69.020805 2.854 71.023903 0.666 77.038574 1.042 79.054153 2.055 89.038712 0.237 90.046379 0.377 91.047638 0.196 91.054108 12.274 91.059471 0.2 92.061951 0.291 93.069862 0.502 95.049095 2.346 96.0317 1.214 102.046455 0.365 103.054131 24.58 104.049416 0.467 105.044411 0.341 105.069748 14.557 105.07663 0.242 106.065239 0.193 108.057571 0.195 109.064697 3.872 113.034584 0.394 115.0541 2.377 116.049431 0.356 117.05719 11.854 118.064987 4.465 119.049263 0.405 119.060295 0.778 119.072784 0.432 120.080688 3.513 130.065048 5.66 130.07637 0.211 131.048996 0.716 131.060669 0.223 131.073059 0.568 132.068375 0.417 132.080627 5.346 133.053116 0.264 133.064682 5.853 133.076324 0.282 140.049393 0.228 142.05278 0.352 142.065201 0.364 143.036285 0.573 144.056686 0.348 144.068405 0.214 145.05275 0.206 146.060013 3.706 147.090851 0.181 148.075989 0.277 156.04425 0.333 157.051865 0.354 157.076431 0.232 158.060028 15.659 158.083908 0.508 159.044037 0.659 159.091003 0.261 160.075668 12.225 161.083115 0.278 173.520996 0.481 175.086411 0.308 185.049179 0.168 185.07048 0.206 186.055054 40.664001 186.093521 0.254 187.049759 0.178 203.036911 0.643 203.081665 100.0 203.116608 0.516 203.126389 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010147325 PEPMASS=203.081 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=MCE-DRUG NAME=TOLIMIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 INCHI=InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) INCHIAUX=HJQILFPVRNHTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147325 SCANS=17601 41.0261 1.708 42.010128 0.753 53.038624 0.725 58.028854 0.893 65.038559 10.801 68.03685 3.079 69.020859 11.61 71.024017 2.428 77.038574 4.239 79.054199 8.361 89.038712 0.964 90.046379 1.533 91.054153 49.935001 91.059471 0.814 92.062073 1.186 93.069748 2.04 95.04911 9.545 96.031731 4.94 102.046455 1.487 103.054169 100.0 104.049416 1.899 105.044411 1.389 105.069832 59.221001 105.076447 0.984 106.065239 0.786 108.057571 0.795 109.064766 15.753 113.034561 1.604 115.054146 9.671 116.049431 1.45 117.057251 48.223999 118.065056 16.961 119.049095 1.648 119.06028 3.164 119.0728 1.283 120.080772 10.945 130.065109 23.025 130.07637 0.858 131.049088 2.915 131.060669 0.907 131.073105 2.277 132.06842 1.31 132.080811 5.531 133.052689 1.043 133.064804 5.854 140.049393 0.928 142.052582 1.431 142.06485 0.877 143.036285 2.33 144.056519 1.417 144.068573 0.871 146.060089 13.143 156.044296 1.353 157.051865 1.44 157.077026 0.78 158.060059 63.705002 158.083984 1.057 159.043976 2.683 160.07576 17.146 173.520996 1.956 186.055038 44.316002 END IONS BEGIN IONS TITLE=CCMSLIB00010147326 PEPMASS=203.081 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=MCE-DRUG NAME=TOLIMIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 INCHI=InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) INCHIAUX=HJQILFPVRNHTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147326 SCANS=17602 71.023994 0.267 105.069702 0.907 117.057381 0.408 118.065239 0.391 120.081116 0.251 132.080597 3.273 133.064682 5.853 133.076462 0.237 146.060043 0.824 148.07605 0.249 158.060287 0.315 160.075699 9.028 161.083084 0.278 175.086411 0.308 186.055084 21.632 203.036911 0.643 203.081665 100.0 203.116608 0.516 203.126389 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010147327 PEPMASS=203.081 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=MCE-DRUG NAME=TOLIMIDONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2c[nH]c(=O)nc2)ccc1 INCHI=InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) INCHIAUX=HJQILFPVRNHTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147327 SCANS=17603 58.028511 0.542 65.038399 0.754 69.02066 2.708 71.023766 1.638 79.053947 1.108 91.047638 0.482 91.053986 10.56 92.061745 0.439 93.070091 0.615 95.048935 0.615 96.031662 2.038 103.054001 17.011999 105.069664 33.589001 105.076843 0.493 109.064583 5.783 113.034622 0.569 115.054016 2.992 117.057106 23.775 118.064896 10.981 119.0495 0.695 119.060326 1.166 119.072777 1.063 120.080589 8.64 130.064957 7.959 131.048843 1.005 131.073029 1.396 132.068329 1.027 132.080612 13.148 133.053528 0.65 133.064636 13.159 133.076218 0.693 142.053085 0.568 142.065414 0.894 144.056992 0.504 144.068192 0.424 145.05275 0.505 146.059952 9.113 147.090851 0.445 148.075943 0.68 156.044159 0.445 157.075943 0.57 158.059982 37.702 158.083862 1.25 159.044113 1.593 159.091003 0.642 160.075623 30.063 161.083145 0.424 185.049179 0.412 185.07048 0.507 186.055038 100.0 186.093521 0.625 187.049759 0.439 203.081787 6.01 END IONS BEGIN IONS TITLE=CCMSLIB00010147328 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147328 SCANS=17604 41.038635 1.754 42.033875 1.59 44.979385 8.376 45.03355 1.279 45.987267 0.634 51.022957 1.747 52.030807 1.114 53.038586 10.711 54.033829 0.731 55.02898 1.641 56.013073 1.365 56.979343 1.142 59.990211 1.373 66.033829 0.646 67.02906 0.68 68.049408 6.092 68.97934 0.963 69.974541 0.488 69.987091 0.955 70.982353 3.759 70.994972 0.639 71.990074 4.263 72.997971 1.148 78.033798 2.829 79.041634 1.745 80.04937 7.064 81.044701 0.652 82.982353 8.602 83.990166 1.382 85.010567 14.331 86.005714 1.121 90.000717 1.614 93.044685 1.348 94.039932 3.4 94.052513 0.742 95.023941 0.539 95.060318 8.384 96.044334 2.051 96.998047 2.238 97.010567 12.653 97.993248 6.074 98.005699 2.927 99.001053 3.781 99.985023 1.026 100.008934 2.231 100.992996 0.639 102.000763 1.075 105.044716 1.914 106.028633 1.695 106.052521 13.786 107.036537 1.165 107.060287 5.071 108.068222 0.617 109.075989 2.625 111.001091 0.711 111.013626 1.268 112.008865 0.826 112.021484 22.027 112.039154 5.813 114.000641 2.842 116.027657 3.67 120.05555 1.215 122.005836 2.599 123.001076 0.599 124.008926 8.894 124.021461 5.084 125.004105 100.0 125.014275 1.974 126.011948 41.529999 127.019714 9.879 128.027786 1.435 133.039688 0.673 134.05867 1.317 138.012024 2.094 139.019836 4.616 139.03241 33.264999 140.016434 30.027 140.02771 1.121 140.040268 1.192 140.9991 15.744 141.048141 3.737 144.022552 10.492 149.715561 2.984 149.717773 1.604 151.032455 1.183 151.050125 1.39 152.016266 10.326 152.040207 1.547 153.022934 2.992 154.006973 1.268 155.02742 1.014 156.011063 5.134 156.022644 20.976 156.047363 2.14 156.055618 1.098 158.027298 1.838 161.016739 0.821 166.030869 20.566 167.010849 1.066 167.027466 77.601997 167.039093 1.245 173.523285 2.028 173.525482 1.753 174.02478 0.634 174.033066 1.031 176.027817 0.642 179.002594 2.514 180.010437 2.027 181.018021 3.728 182.025787 7.918 183.033722 9.424 184.000168 1.019 184.017746 0.824 185.037949 1.525 193.018326 3.253 197.049271 16.605 199.010147 1.025 199.994888 6.867 201.044174 5.727 202.028259 2.729 209.013123 6.688 210.020981 4.852 211.028305 5.629 211.995468 1.444 212.036377 3.719 213.044373 2.26 215.03891 0.517 215.9897 2.57 217.054733 1.795 225.043274 1.035 227.005997 7.294 230.050919 1.14 232.065735 2.552 241.039322 24.028999 242.049713 1.125 244.065567 4.631 245.049423 2.913 249.026581 6.171 257.016785 2.064 258.024353 1.993 260.061035 1.514 263.060486 1.131 264.037109 1.298 265.021576 1.678 276.038116 2.245 277.020844 6.576 277.046509 8.433 278.029053 1.794 285.011627 5.378 292.032471 1.445 293.040558 4.965 296.063446 2.657 324.058716 29.278999 352.053314 1.999 368.048615 3.469 396.042847 5.814 456.063599 2.418 END IONS BEGIN IONS TITLE=CCMSLIB00010147329 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147329 SCANS=17605 44.979317 4.492 53.038464 3.567 55.028927 1.641 56.013046 1.365 59.990196 1.373 68.049286 2.922 71.990013 4.263 72.997871 1.148 80.04924 7.064 83.990051 1.172 85.010414 8.186 86.005714 1.121 90.000717 1.614 95.060181 1.204 96.044312 1.398 97.010445 10.864 97.993172 1.156 98.005661 2.927 99.001007 3.781 99.985023 1.026 102.000763 1.075 105.044701 1.063 106.028435 1.303 106.052559 1.703 107.060219 5.071 109.076012 2.625 111.013626 1.268 112.021408 15.363 112.039154 5.813 114.000557 2.842 116.027657 3.67 122.005737 1.712 124.008919 1.696 124.021423 5.084 125.004036 100.0 125.014275 1.974 126.011925 41.529999 127.019691 9.879 128.027786 1.435 138.011887 1.441 139.032394 17.799 140.016434 12.125 140.02771 1.121 140.040253 1.048 140.999069 15.744 141.048172 3.737 144.022552 10.492 149.717804 1.604 151.032455 1.183 151.050064 1.205 152.016266 10.326 152.040207 1.547 153.022934 2.992 154.006973 1.268 156.011017 5.134 156.022644 20.976 156.047241 2.14 158.027298 1.838 166.03096 10.153 167.010849 1.066 167.027527 77.601997 167.039444 1.245 173.525543 1.709 174.033066 1.031 179.002594 2.514 180.010437 2.027 181.018021 3.728 182.025772 7.918 183.033722 9.424 184.000168 1.019 185.037949 1.525 193.018326 3.253 197.04924 4.144 199.010147 1.025 199.994888 6.867 201.044174 5.727 202.028259 2.729 209.013489 1.905 210.020996 4.852 211.028305 5.629 211.995468 1.444 212.036377 3.719 213.044388 2.26 215.989655 2.57 217.054733 1.795 225.043274 1.035 227.005997 7.294 230.050919 1.14 232.065735 2.552 241.039337 24.028999 244.065628 4.631 245.049408 2.913 249.026627 6.171 257.016785 2.064 258.024353 1.993 260.061035 1.514 263.060486 1.131 264.037109 1.298 265.021576 1.678 276.038116 2.245 277.020844 6.576 277.046509 8.433 278.029053 1.794 285.011627 5.378 292.032471 1.445 293.040558 4.965 296.063446 2.657 324.058716 29.278999 352.053314 1.999 368.048615 3.469 396.042847 5.814 456.063599 2.418 END IONS BEGIN IONS TITLE=CCMSLIB00010147330 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147330 SCANS=17606 85.010391 2.169 107.060173 6.534 109.075989 2.784 111.013626 1.634 112.021378 17.035999 124.021606 2.619 125.004089 8.269 126.011932 20.819 139.032394 22.937 140.016418 7.888 140.999008 4.519 141.04808 4.772 144.022537 3.699 151.032455 1.524 152.016434 13.307 156.022614 27.030001 156.047455 2.758 158.027298 2.369 167.027527 100.0 180.010468 2.612 181.018066 4.804 182.025955 3.368 185.038498 1.966 197.049271 5.34 201.044235 6.667 202.02832 3.516 209.013474 2.454 210.021179 6.252 211.028183 7.254 212.036469 4.084 213.044373 2.45 215.989792 3.312 227.005905 9.399 232.065536 2.793 241.039581 23.671 244.065659 5.967 245.049698 3.754 249.026886 7.201 257.016785 2.66 258.024689 2.196 260.061035 1.952 276.038055 1.685 277.021362 6.404 277.046814 4.969 285.012299 6.536 293.040863 4.2 324.059265 14.778 368.049683 1.805 396.043152 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010147331 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147331 SCANS=17607 44.979317 4.492 53.038464 3.567 55.028927 1.641 56.013046 1.365 59.990196 1.373 68.049286 2.922 71.990013 4.263 72.997871 1.148 80.04924 7.064 83.990051 1.172 85.010422 8.186 86.005714 1.121 90.000717 1.614 95.060181 1.204 96.044312 1.398 97.010445 10.864 97.993172 1.156 98.005661 2.927 99.001007 3.781 99.985023 1.026 102.000763 1.075 105.044701 1.063 106.028435 1.303 106.052559 1.703 107.060127 2.455 112.021339 15.363 112.039154 5.813 114.000557 2.842 116.027657 3.67 122.005737 1.712 124.008919 1.696 124.021309 5.084 125.004028 100.0 125.014275 1.974 126.011887 41.529999 127.019691 9.879 128.027786 1.435 138.011887 1.441 139.032318 7.752 140.016418 12.125 140.02771 1.121 140.999054 15.744 141.048431 1.078 144.022537 10.492 149.717804 1.604 151.050064 1.205 152.015213 3.433 153.022934 2.992 154.006973 1.268 156.011017 5.134 156.02272 6.88 166.03096 10.153 167.027328 3.695 167.039444 1.245 173.52565 1.709 179.002594 2.514 181.017914 2.343 182.025726 7.918 183.033722 9.424 184.000168 1.019 193.018051 3.253 199.010147 1.025 199.994888 6.867 211.028793 3.396 211.995468 1.444 217.054733 1.795 225.043274 1.035 227.006226 3.997 END IONS BEGIN IONS TITLE=CCMSLIB00010147332 PEPMASS=456.064 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=MCE-DRUG NAME=cefotaxime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 INCHIAUX=GPRBEKHLDVQUJE-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147332 SCANS=17608 107.060341 5.719 109.076035 4.456 112.02153 19.58 124.021599 1.912 125.004257 5.978 126.012054 18.851 139.03244 25.635 140.01651 5.272 140.040253 1.779 140.999313 3.82 141.048203 6.343 144.02272 2.678 152.016449 16.715 152.040207 2.626 156.022644 23.642 156.046875 2.238 167.010849 1.809 167.027527 100.0 173.525391 1.829 174.033066 1.751 180.010406 2.667 181.018051 3.809 182.025726 2.723 185.037308 2.175 193.01915 1.885 197.049194 3.586 201.044113 9.72 202.028198 4.579 209.013535 1.814 210.020737 5.548 211.028091 7.991 212.036285 6.313 213.044388 3.836 215.989502 4.355 227.00589 5.413 230.050919 1.936 232.065903 4.332 241.039154 40.785999 244.065598 6.725 245.049072 4.316 249.026398 10.474 258.024078 3.382 263.060486 1.92 264.037109 2.203 265.021576 2.848 276.038147 3.81 277.020447 11.161 277.046387 14.314 278.029053 3.045 285.011017 9.129 292.032471 2.452 293.040344 8.428 296.063446 4.51 324.058502 49.695999 352.053314 3.392 368.048187 5.888 396.042786 9.868 456.063599 4.104 END IONS BEGIN IONS TITLE=CCMSLIB00010147333 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147333 SCANS=17609 41.038719 0.485 42.033997 0.33 42.273117 0.092 42.275246 0.094 43.05434 0.193 44.049576 1.772 46.995125 0.036 52.714066 0.033 53.002316 0.015 53.038643 0.03 54.010071 0.038 55.017902 0.036 58.065166 0.041 60.080845 0.348 61.010689 0.136 62.018482 0.285 63.026371 0.084 67.552055 0.121 67.55674 0.101 68.0495 1.03 69.033501 3.803 69.03569 0.037 69.037727 0.041 70.060234 0.063 70.06514 16.65 70.068687 0.245 70.072021 0.229 70.076828 0.071 70.07933 0.044 72.044487 0.13 72.080971 0.041 79.021378 0.05 80.049576 0.204 86.096489 3.358 86.101692 0.049 97.076118 0.238 98.044968 0.462 98.055107 0.018 98.060059 100.0 98.062988 0.119 98.066223 1.574 98.071518 0.991 98.074951 0.762 98.079422 0.369 98.083649 0.217 98.087639 0.095 98.092087 0.058 102.127853 4.082 102.133774 0.081 103.123108 0.398 110.060501 0.043 114.127731 0.058 125.071167 1.409 126.055229 1.636 128.143539 4.377 145.170242 0.226 147.964996 0.034 149.71376 0.045 149.715881 0.065 149.718262 0.015 163.959595 0.125 168.113586 0.81 169.05365 0.086 169.063446 0.302 169.070602 0.199 169.086273 0.025 169.088928 0.057 169.097549 45.361 169.105896 0.062 169.12471 0.304 169.13147 0.359 169.141281 0.113 169.151001 0.072 169.159943 0.039 173.523056 0.037 173.526535 0.017 191.954681 0.149 209.965347 0.145 210.160889 0.841 211.144913 0.217 228.171463 4.194 252.207977 0.291 270.14975 0.334 270.163727 0.309 270.218323 51.488998 270.271851 0.218 270.287476 0.361 270.306976 0.144 270.325775 0.076 END IONS BEGIN IONS TITLE=CCMSLIB00010147334 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147334 SCANS=17610 41.038879 0.278 42.034328 0.119 42.273117 0.092 42.275436 0.094 43.054398 0.113 44.04958 1.772 46.995125 0.036 52.714066 0.033 58.065166 0.041 60.080849 0.348 61.010689 0.136 62.018482 0.285 63.026371 0.084 67.552055 0.121 67.55674 0.101 68.049522 1.03 69.033546 2.828 69.037727 0.041 70.060234 0.063 70.065147 16.65 70.069298 0.245 70.072021 0.229 70.076828 0.071 70.07933 0.044 72.044518 0.13 72.080971 0.041 79.021378 0.05 80.049629 0.204 86.096489 3.358 86.101692 0.049 97.07621 0.238 98.044968 0.462 98.060059 100.0 98.066231 1.574 98.071518 0.991 98.074951 0.762 98.079422 0.369 98.083649 0.217 98.087639 0.095 98.092087 0.058 102.127861 4.082 102.133774 0.081 103.123108 0.398 110.060501 0.043 114.127731 0.058 125.071198 1.409 126.055229 1.636 128.14357 4.377 145.170242 0.226 147.964996 0.034 149.71376 0.045 163.959595 0.125 168.113647 0.81 169.05365 0.086 169.063446 0.302 169.070602 0.199 169.09761 45.361 169.12471 0.304 169.13147 0.359 169.141281 0.113 169.151001 0.072 169.159943 0.039 173.521988 0.03 191.954681 0.149 209.965347 0.145 210.160889 0.841 211.144913 0.217 228.171478 4.194 252.207977 0.291 270.14975 0.334 270.163727 0.309 270.218323 51.488998 270.271851 0.218 270.287476 0.361 270.306976 0.144 270.325775 0.076 END IONS BEGIN IONS TITLE=CCMSLIB00010147335 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147335 SCANS=17611 62.018246 3.666 98.059814 22.014 102.127518 5.632 126.054901 2.179 128.143204 7.18 163.959412 2.001 169.097336 100.0 228.171082 5.565 270.218597 21.412001 END IONS BEGIN IONS TITLE=CCMSLIB00010147336 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147336 SCANS=17612 41.038822 0.278 42.034264 0.119 43.054371 0.113 44.04958 1.772 58.065166 0.041 60.080837 0.283 61.010677 0.136 62.018463 0.273 68.049515 1.03 69.033531 2.828 69.037727 0.041 70.060234 0.063 70.06514 16.65 70.069298 0.245 70.072037 0.229 70.076828 0.071 70.07933 0.044 72.04451 0.13 72.080971 0.041 79.021355 0.05 80.049606 0.204 86.096489 3.224 86.101707 0.049 97.076233 0.238 98.044952 0.462 98.060051 100.0 98.066238 1.574 98.071533 0.991 98.074898 0.762 98.079453 0.369 98.083641 0.217 98.087418 0.082 98.092087 0.058 102.127869 0.347 103.123138 0.105 114.127792 0.058 125.071266 0.761 126.055313 0.514 128.143631 1.298 168.113632 0.406 169.063431 0.069 169.097717 8.771 169.131287 0.063 173.521988 0.03 210.16124 0.043 END IONS BEGIN IONS TITLE=CCMSLIB00010147337 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147337 SCANS=17613 42.273159 0.178 42.275455 0.164 52.714066 0.063 60.080902 0.114 62.018555 0.257 63.026436 0.163 67.552055 0.234 67.55674 0.197 70.06543 0.133 86.096611 0.596 98.060295 5.557 102.127876 7.929 102.133774 0.157 103.123093 0.292 125.071152 0.864 126.05526 1.025 128.143585 8.501 145.170212 0.439 147.964996 0.067 149.71376 0.088 163.959641 0.084 168.113541 0.181 169.05368 0.139 169.063431 0.548 169.07074 0.384 169.097595 79.167 169.124756 0.466 169.131439 0.608 169.141342 0.22 169.150848 0.124 191.954681 0.289 209.965347 0.281 210.160858 1.634 211.144958 0.422 228.171463 8.145 252.207977 0.566 270.14975 0.65 270.163727 0.599 270.218323 100.0 270.271851 0.424 270.287476 0.7 270.306976 0.28 270.325775 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010147338 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147338 SCANS=17614 41.039024 0.125 42.03442 0.096 42.273075 0.105 42.275417 0.111 43.054466 0.057 44.049587 0.794 46.995125 0.042 60.080853 0.412 61.0107 0.132 62.01852 0.338 63.026257 0.055 68.049568 0.297 69.033607 0.664 70.065163 4.761 70.06929 0.074 70.071945 0.062 72.044533 0.133 79.021408 0.053 80.049706 0.065 86.096481 3.977 86.101669 0.053 97.076118 0.082 98.044983 0.44 98.060051 100.0 98.066216 1.586 98.071503 0.94 98.075012 0.85 98.079384 0.335 98.083649 0.215 98.08783 0.112 102.127846 2.014 103.123108 0.471 110.060501 0.051 114.127625 0.042 125.071175 1.669 126.055206 1.937 128.143555 4.627 145.170303 0.153 163.959625 0.148 168.113663 0.959 169.053635 0.102 169.063461 0.358 169.07048 0.236 169.09761 53.713001 169.12468 0.36 169.131516 0.425 169.141205 0.128 169.151123 0.085 169.159943 0.046 210.160919 0.494 211.144867 0.222 228.171631 0.757 270.218628 0.63 END IONS BEGIN IONS TITLE=CCMSLIB00010147339 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147339 SCANS=17615 41.038822 0.278 42.034264 0.119 43.054371 0.113 44.049583 1.772 58.065166 0.041 60.080837 0.283 61.010708 0.136 62.018532 0.273 68.049515 1.03 69.033539 2.828 69.037727 0.041 70.060234 0.063 70.065147 16.65 70.069298 0.245 70.072037 0.229 70.073997 0.152 70.076828 0.071 70.07933 0.044 72.04451 0.13 72.080971 0.041 79.021355 0.05 80.049606 0.204 86.096497 3.224 86.101707 0.049 97.076233 0.238 98.044952 0.462 98.060059 100.0 98.066238 1.574 98.071533 0.991 98.074898 0.762 98.079453 0.369 98.083641 0.217 98.087418 0.082 98.092087 0.058 102.127869 0.347 103.123138 0.105 114.127792 0.058 125.071266 0.761 126.055313 0.514 128.143646 1.298 168.113632 0.406 169.063431 0.069 169.097733 8.771 169.131287 0.063 210.16124 0.043 END IONS BEGIN IONS TITLE=CCMSLIB00010147340 PEPMASS=270.218 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=MCE-DRUG NAME=pramiracetam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147340 SCANS=17616 42.273159 0.178 42.275455 0.164 52.714066 0.063 60.080902 0.114 62.018555 0.257 63.026436 0.163 67.552055 0.234 67.55674 0.197 70.06543 0.133 86.096611 0.596 98.060303 5.557 102.127876 7.929 102.133774 0.157 103.123093 0.292 125.071152 0.864 126.05526 1.025 128.143585 8.501 145.170212 0.439 147.964996 0.067 163.959641 0.084 168.113541 0.181 169.05368 0.139 169.063431 0.548 169.07074 0.384 169.097595 79.167 169.124756 0.466 169.131439 0.608 169.141342 0.22 169.150848 0.124 191.954681 0.289 209.965622 0.281 210.160858 1.634 211.144958 0.422 228.171478 8.145 252.207977 0.566 270.14975 0.65 270.163727 0.599 270.218323 100.0 270.271851 0.424 270.287476 0.7 270.306976 0.28 270.325775 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010147341 PEPMASS=399.149 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=MCE-DRUG NAME=BLZ945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1 INCHIAUX=ADZBMFGQQWPHMJ-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147341 SCANS=17617 40.346462 0.149 41.038612 0.218 42.347702 0.361 42.349804 0.273 44.348534 2.05 44.35104 1.62 51.022915 0.246 53.002151 0.7 53.038528 4.661 53.04142 0.129 55.017799 0.13 55.05418 1.064 56.049438 0.423 57.033436 0.187 59.990318 0.101 65.010086 0.156 65.038483 1.117 66.046303 0.693 67.041679 0.225 67.053963 0.175 68.049286 0.162 68.97937 0.082 69.069771 0.298 77.038467 0.459 78.03376 0.16 79.0541 34.462002 79.059227 0.766 79.062164 0.49 79.064713 0.358 81.069763 69.429001 81.074898 1.245 81.078415 1.168 81.080849 0.709 81.084244 0.288 82.065033 0.275 89.038528 0.593 91.041664 0.266 94.028755 0.141 94.06501 0.619 94.995079 0.167 95.036613 2.227 95.049057 1.916 95.072876 1.463 96.002747 0.266 96.044258 0.214 96.080719 1.52 98.072945 0.13 98.096466 0.244 99.080383 0.138 99.782898 0.2 99.790825 0.154 102.046402 0.093 105.044731 0.369 111.013977 0.069 111.02607 0.189 112.039345 2.118 113.041977 0.186 115.05423 0.593 116.049461 0.517 118.052536 0.556 122.005959 4.749 123.013748 0.317 127.026466 0.259 127.041664 0.302 128.049515 0.816 128.05217 0.531 130.065155 0.097 133.010681 0.757 134.060028 0.302 135.013779 0.156 135.05545 0.247 137.01683 0.365 138.0009 0.252 139.008759 0.338 140.049484 0.176 143.060364 0.094 145.010727 0.293 146.018585 0.083 146.060181 0.117 147.026428 0.094 149.016937 0.4 149.705215 0.1 149.71109 0.098 149.712448 0.284 149.715591 0.404 149.718048 0.357 149.71994 0.159 149.728226 0.097 150.024734 19.882 150.053055 0.126 151.021255 0.238 151.032196 0.252 153.044708 0.075 153.06601 0.263 154.052628 0.088 154.065262 0.11 155.060471 1.742 156.044418 0.43 156.068115 0.099 159.026398 0.522 160.021622 1.631 161.016876 0.144 161.029541 0.113 162.02478 0.615 162.038025 0.165 162.091705 0.175 163.032547 0.127 164.016632 0.066 165.011887 4.327 165.027863 0.13 166.019714 1.777 167.027542 0.741 168.068375 0.397 169.076416 0.263 170.06015 0.113 171.013901 0.102 171.055511 0.26 172.02179 2.083 173.029633 0.119 173.071121 0.329 173.521805 0.19 173.524551 0.231 173.529602 0.145 174.024994 0.086 174.037445 0.22 175.033035 0.208 180.055542 0.073 181.063705 0.16 182.047745 0.102 183.055603 4.408 184.063629 0.277 185.071503 0.175 186.024475 0.074 186.037399 0.427 187.032669 9.204 188.016617 0.187 188.027878 0.108 188.040588 0.45 189.035736 0.07 190.019913 0.118 190.032257 0.515 191.027496 0.071 193.006699 0.108 197.01683 0.137 197.071274 0.184 198.066452 0.076 199.032791 0.494 199.07428 0.101 200.016769 2.304 201.024948 0.234 201.048431 1.921 201.06604 0.087 202.03241 0.111 209.058838 1.565 211.0327 0.15 213.035812 0.422 213.048264 0.14 214.032501 0.269 214.043762 8.231 215.027756 1.953 215.051651 0.568 216.035583 0.112 217.043442 0.48 218.038635 0.104 222.066696 0.079 223.074387 0.25 225.048599 0.124 226.019852 0.398 226.044479 0.19 226.056366 0.078 227.028107 0.882 227.069122 0.076 228.035568 0.327 228.059586 0.768 229.043594 2.613 229.080841 0.242 230.088882 0.208 232.054413 0.211 233.038742 0.263 235.090515 0.133 239.028198 0.18 239.051575 0.108 240.034393 0.223 240.061935 0.188 241.030746 0.253 241.042328 0.752 241.069244 0.189 242.038971 7.108 243.022552 0.359 243.04689 2.241 244.054611 3.641 245.039017 0.724 245.074982 1.202 252.059906 0.217 253.042969 0.276 254.038376 0.127 254.041382 1.032 254.085434 0.126 255.047104 0.539 256.054504 4.026 257.07251 0.315 258.034027 0.336 259.966644 0.162 259.985107 0.495 259.997864 0.482 260.028046 0.074 260.032715 0.165 260.035858 0.078 260.049255 63.287998 260.065002 0.159 260.100647 0.31 260.114441 0.418 262.054321 0.149 263.085632 0.465 264.059235 0.181 265.067993 0.359 266.040314 0.466 267.049286 0.372 267.058838 0.068 267.094727 0.149 268.041779 0.668 268.04483 1.159 268.054291 0.126 268.066376 0.068 269.049286 0.135 269.053162 0.361 269.061249 1.236 272.049744 7.953 274.065155 0.24 275.037201 0.221 277.081482 0.145 279.050354 0.46 280.054993 1.133 281.070587 0.16 282.062531 0.133 282.068634 0.575 282.993073 0.228 283.036072 0.419 283.046814 0.142 283.06543 41.395 283.083588 0.092 283.140015 0.313 284.050323 0.225 286.065613 0.383 288.044312 2.645 292.055145 0.237 293.062805 1.838 294.07074 0.775 294.107025 0.18 295.026459 0.15 295.065704 4.711 295.099243 0.139 298.065918 1.172 300.995697 0.275 301.055145 0.083 301.075867 38.564999 301.140411 0.218 301.156158 0.268 305.075958 0.24 307.078705 0.233 309.079803 0.153 312.08194 0.154 312.118225 0.199 313.0336 0.138 313.075989 4.642 319.065521 0.207 321.086975 0.852 322.101532 4.773 324.116455 0.359 325.081482 0.159 339.091492 1.119 340.111847 5.345 349.11264 0.131 354.090057 0.261 358.122284 0.932 363.127686 6.912 364.11261 0.152 381.138245 17.822001 399.025177 0.616 399.050598 0.547 399.14859 100.0 399.244354 0.494 399.272339 0.66 400.152069 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010147342 PEPMASS=399.149 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=MCE-DRUG NAME=BLZ945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1 INCHIAUX=ADZBMFGQQWPHMJ-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147342 SCANS=17618 40.346462 0.149 41.038612 0.218 42.347469 0.361 42.349804 0.273 44.348534 2.05 44.35104 1.62 51.022915 0.246 53.002151 0.7 53.038525 4.661 53.04142 0.129 55.017799 0.13 55.054173 1.064 56.049438 0.423 57.033436 0.187 65.010086 0.156 65.038483 1.117 66.046303 0.693 67.053963 0.175 68.049286 0.162 69.069771 0.298 77.038467 0.459 78.03376 0.16 79.054092 34.462002 79.059227 0.766 79.062164 0.49 79.064713 0.358 81.069763 69.429001 81.074898 1.245 81.078415 1.168 81.080849 0.709 81.084244 0.288 82.065033 0.275 94.064934 0.619 95.049057 1.916 95.072853 1.463 96.044258 0.214 96.080704 1.52 98.072945 0.13 98.096466 0.244 99.080383 0.138 99.782898 0.2 99.790825 0.154 105.044701 0.369 111.02607 0.189 113.041977 0.186 118.052475 0.446 128.052078 0.531 135.013779 0.156 135.055511 0.247 149.016998 0.4 150.02478 19.882 150.053055 0.126 151.032196 0.252 153.06601 0.263 155.060577 1.742 156.044464 0.38 160.021759 0.166 162.024796 0.615 162.038025 0.165 162.091705 0.175 165.012009 2.988 165.027863 0.13 166.019974 0.345 169.076874 0.131 172.021973 1.513 173.52594 0.219 173.529602 0.145 174.037506 0.169 175.033188 0.208 183.055634 4.408 184.063629 0.277 185.071503 0.175 186.037552 0.334 187.032822 9.204 188.040848 0.45 197.016785 0.126 197.071289 0.184 199.032791 0.494 200.016846 2.304 201.024948 0.234 201.048645 1.57 209.058929 1.565 214.04393 8.231 215.027969 1.953 215.051651 0.568 217.043442 0.48 223.074371 0.206 225.048706 0.124 226.019852 0.398 226.044479 0.19 227.028137 0.882 228.035568 0.327 228.059906 0.768 229.043777 2.613 229.080841 0.242 230.088882 0.208 233.038925 0.263 235.090515 0.133 239.028519 0.18 240.034393 0.223 240.061935 0.188 241.042206 0.752 241.069244 0.189 242.039185 7.108 243.04689 2.241 244.054657 3.641 245.039017 0.724 245.075104 1.202 252.059906 0.217 253.042969 0.276 254.041382 1.032 254.085434 0.126 255.047333 0.539 256.054718 4.026 257.07251 0.315 258.034027 0.336 259.966644 0.162 259.985107 0.495 259.997864 0.482 260.049438 63.287998 260.100647 0.31 260.114441 0.418 262.054321 0.149 263.085632 0.465 265.068207 0.359 266.040314 0.466 267.049286 0.372 267.094727 0.149 268.04483 1.159 269.053162 0.361 269.061249 1.236 272.049774 7.953 274.065155 0.24 275.037201 0.221 277.081482 0.145 279.050354 0.46 280.055084 1.133 281.070587 0.16 282.062531 0.133 282.06842 0.575 282.993073 0.228 283.036072 0.419 283.065643 41.395 283.140015 0.313 284.050323 0.225 286.065613 0.383 288.044342 2.645 292.05661 0.237 293.062897 1.838 294.070831 0.775 294.107025 0.18 295.026459 0.15 295.065704 4.711 295.099243 0.139 298.065918 1.172 300.995697 0.275 301.075928 38.564999 301.140411 0.218 301.156158 0.268 305.075958 0.24 307.078705 0.233 309.079803 0.153 312.08194 0.154 312.118225 0.199 313.0336 0.138 313.075989 4.642 319.065674 0.207 321.086975 0.852 322.101532 4.773 324.116455 0.359 325.081482 0.159 339.091492 1.119 340.111877 5.345 349.11264 0.131 354.090057 0.261 358.122284 0.932 363.127869 6.912 364.11261 0.152 381.138306 17.822001 399.025177 0.616 399.050598 0.547 399.14859 100.0 399.244354 0.494 399.272339 0.66 400.152069 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010147343 PEPMASS=399.149 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=MCE-DRUG NAME=BLZ945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1 INCHIAUX=ADZBMFGQQWPHMJ-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147343 SCANS=17619 41.038612 0.314 51.022915 0.354 53.002125 1.008 53.038506 6.714 53.04142 0.185 55.017799 0.187 55.054153 1.533 56.049397 0.609 57.033436 0.27 65.010056 0.225 65.038467 1.608 66.046288 0.998 67.053963 0.253 68.049286 0.233 69.069771 0.43 77.038467 0.661 78.03376 0.231 79.054062 49.636002 79.059296 1.104 79.062164 0.706 79.064713 0.516 81.069717 100.0 81.074951 1.793 81.078362 1.682 81.080765 1.021 81.084206 0.415 82.065033 0.396 94.064934 0.892 95.049042 2.759 95.072845 2.108 96.044258 0.309 96.080688 2.19 98.072945 0.188 98.096527 0.244 105.044701 0.532 111.02607 0.272 113.041977 0.268 118.052475 0.643 128.051865 0.765 135.013779 0.224 135.055511 0.356 149.016998 0.576 150.024765 28.636999 150.053055 0.181 151.032196 0.364 153.06604 0.378 155.060547 2.509 156.044464 0.548 160.021759 0.239 162.024796 0.886 162.038025 0.238 162.092148 0.252 165.012009 4.304 165.027863 0.188 166.019974 0.497 169.076874 0.189 172.021973 2.18 173.526672 0.299 174.037506 0.244 175.033188 0.299 183.055664 6.349 184.063629 0.398 185.071503 0.252 186.037552 0.481 187.032822 13.257 188.040848 0.649 197.016785 0.182 197.071289 0.264 199.032791 0.711 200.016907 3.318 201.024948 0.338 201.048569 2.261 209.059021 2.254 214.043976 11.855 215.027985 2.814 215.051651 0.818 217.043716 0.692 223.074371 0.297 225.048706 0.179 226.019852 0.573 226.044479 0.274 227.028152 1.27 228.035568 0.471 228.059906 1.106 229.043884 3.763 229.080734 0.348 230.089096 0.238 233.038925 0.378 235.090515 0.192 239.028519 0.259 240.034393 0.322 240.061935 0.271 241.042206 1.083 241.069244 0.272 242.03923 10.238 243.047195 2.639 244.05484 5.244 245.039169 1.043 245.075211 1.731 252.059906 0.313 253.042969 0.398 254.041428 1.486 254.085434 0.182 255.047638 0.776 256.05484 5.799 257.071533 0.454 258.034546 0.484 259.966644 0.234 259.98526 0.713 259.998169 0.694 260.049744 91.154999 260.115051 0.589 262.054321 0.214 263.086029 0.67 265.068207 0.517 266.040405 0.671 267.049286 0.536 267.094727 0.215 268.045044 1.67 269.061249 1.781 272.049927 11.455 274.065399 0.244 275.037292 0.249 277.081482 0.208 279.050354 0.662 280.05542 1.633 281.070587 0.23 282.06842 0.829 282.993561 0.271 283.036072 0.604 283.06601 41.087002 283.140594 0.239 284.050323 0.324 286.065948 0.551 288.04483 0.905 292.05661 0.342 293.063202 2.647 294.071228 1.117 294.10675 0.22 295.026459 0.216 295.06601 6.785 298.065918 1.688 301.076843 6.026 305.076263 0.29 307.078705 0.336 312.08194 0.222 312.118561 0.182 313.076965 1.53 319.065674 0.298 321.086121 1.227 322.102112 2.96 324.117584 0.201 325.081482 0.229 339.091888 0.915 340.112701 1.858 349.11264 0.189 363.128632 2.854 381.139435 2.553 END IONS BEGIN IONS TITLE=CCMSLIB00010147344 PEPMASS=399.149 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=MCE-DRUG NAME=BLZ945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1 INCHIAUX=ADZBMFGQQWPHMJ-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147344 SCANS=17620 42.34742 0.238 42.349739 0.185 44.348534 2.05 44.35104 1.62 81.069786 0.879 99.782898 0.2 99.790825 0.154 173.529602 0.145 260.049011 0.364 283.065613 0.549 301.075836 6.236 313.075439 0.19 363.126984 0.184 381.138153 12.549 399.025177 0.616 399.050598 0.547 399.14859 100.0 399.244354 0.494 399.272339 0.66 400.152069 0.157 END IONS BEGIN IONS TITLE=CCMSLIB00010147345 PEPMASS=399.149 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=MCE-DRUG NAME=BLZ945 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1 INCHIAUX=ADZBMFGQQWPHMJ-RHSMWYFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147345 SCANS=17621 40.346462 0.255 42.347504 0.621 42.349846 0.468 53.002228 0.387 53.038593 2.139 55.054237 0.545 56.049541 0.292 65.010124 0.228 65.038528 0.682 66.046364 0.287 79.054192 21.415001 79.058929 0.313 81.069817 100.0 81.074791 1.004 81.078514 1.193 81.080963 0.907 81.084297 0.387 94.064926 0.305 95.049126 0.81 95.072861 1.652 96.080727 1.568 98.096428 0.419 99.080383 0.238 128.05278 0.269 150.024872 3.361 153.065948 0.298 155.060883 0.279 162.091187 0.26 165.011948 0.279 173.525238 0.376 183.05542 1.041 187.032761 1.563 200.016357 0.459 201.049179 0.382 209.058395 0.423 214.043549 1.652 215.027786 0.394 217.042648 0.283 227.028 0.225 229.043152 0.752 229.081024 0.268 230.088715 0.357 242.038986 2.362 243.046631 3.849 244.054367 4.002 245.038528 0.374 245.074707 0.563 254.041016 0.244 255.046387 0.295 256.054382 2.229 257.073517 0.51 258.032806 0.251 259.984863 0.594 259.997314 0.454 260.049103 90.698997 260.100647 0.532 260.113861 0.719 263.084595 0.301 266.040009 0.22 268.044006 0.481 269.053162 0.621 272.049347 4.865 274.064972 0.412 275.03714 0.38 280.05426 0.766 282.062531 0.229 282.992676 0.392 283.065369 71.093002 283.139709 0.538 286.065186 0.506 288.04422 4.542 293.062439 2.109 294.070038 0.697 294.107239 0.309 295.065247 5.218 295.099243 0.239 298.065887 0.579 300.995697 0.472 301.075836 66.233002 301.140411 0.375 301.156158 0.46 305.075684 0.413 309.079803 0.263 312.118011 0.341 313.0336 0.237 313.075775 7.973 321.088806 0.683 322.101288 8.198 324.116028 0.616 339.091248 1.922 340.111664 9.181 354.090057 0.449 358.122284 1.6 363.127655 11.871 364.11261 0.261 381.138275 30.608 399.148926 2.897 END IONS BEGIN IONS TITLE=CCMSLIB00010147346 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147346 SCANS=17622 40.018303 0.481 40.270649 0.082 41.026108 0.14 41.038685 1.179 42.033947 0.627 43.017937 0.027 43.029198 0.4 43.041737 0.192 45.041771 0.018 45.044861 14.149 45.047066 0.019 47.022835 0.247 47.268875 0.019 50.015198 0.318 50.340965 0.031 51.023018 4.895 52.018276 0.638 52.030846 0.103 53.002308 0.017 53.026154 0.069 53.038662 0.456 54.021229 0.118 54.023659 0.093 54.033901 0.276 55.017914 0.039 55.029247 0.018 55.041801 0.073 56.036942 0.017 56.049564 0.041 62.015163 0.104 63.022972 6.074 64.018219 1.05 65.013451 0.037 65.026054 0.046 65.038643 1.114 66.021339 0.13 66.033897 0.559 67.02285 0.019 67.026337 0.037 67.029129 27.353001 67.031242 0.272 67.033981 0.025 67.041641 0.213 68.013168 0.298 68.03698 0.274 68.049522 7.451 68.051659 0.08 69.044807 1.159 69.057365 0.049 70.028923 0.019 70.040085 0.318 70.065201 0.1 71.060532 0.019 75.022957 0.087 76.018227 0.225 77.013481 0.08 77.026031 0.081 77.038719 0.03 78.021477 0.042 78.033905 12.349 78.035973 0.167 78.038116 0.028 79.018013 0.019 79.02916 0.273 79.041748 0.324 80.013283 0.028 80.037048 0.089 80.04953 1.359 81.033554 0.154 81.044823 0.131 81.057457 0.024 81.070007 0.08 82.028763 0.047 82.052643 0.093 82.065193 0.019 83.047928 0.608 83.060539 0.113 84.055763 0.475 85.039772 0.026 85.289642 0.068 85.296288 0.058 88.018204 0.04 89.026039 0.081 89.038635 0.068 90.030502 0.021 90.033905 7.973 90.036476 0.096 90.041954 0.056 91.029144 0.098 91.04174 0.023 91.054298 0.035 92.03698 0.199 92.049591 1.683 93.008438 0.17 93.044838 1.162 94.02887 0.075 94.0401 1.559 94.052689 0.156 95.024178 0.242 95.047997 1.305 95.056877 0.069 95.060455 14.356 95.063316 0.202 95.068222 0.016 96.044495 0.466 96.055748 0.659 96.068359 0.189 97.076218 0.042 98.096573 0.562 99.0103 0.038 100.018234 0.09 101.013481 0.062 101.038841 0.016 102.021477 0.05 102.033943 0.108 103.029213 0.157 104.024429 0.096 104.037056 0.114 104.049782 0.024 105.008591 0.026 105.032379 0.083 105.044853 0.417 106.028915 0.458 106.040146 0.029 106.052696 0.056 107.036812 0.289 107.047989 0.159 107.060486 2.385 108.032051 0.072 108.044479 0.36 108.055763 0.093 109.03981 0.158 109.052284 0.093 109.063591 0.085 109.076431 0.018 110.035103 0.036 110.060143 6.126 110.064026 0.069 110.071594 0.019 111.066734 0.561 112.050621 0.051 115.029259 0.026 116.03701 0.196 116.049561 0.061 117.039894 0.031 117.044861 12.413 117.04837 0.109 117.0522 0.048 118.028961 0.168 118.04007 0.317 118.052704 0.153 119.048035 0.8 119.051056 0.018 119.055489 0.026 119.060562 4.476 119.065468 0.03 120.032082 0.026 120.044579 0.282 120.052742 0.022 120.055794 0.687 121.039818 0.207 121.051064 1.323 121.063629 0.216 122.035133 0.196 122.058975 0.041 122.071487 0.273 123.042946 0.131 123.055481 0.18 123.079292 0.031 124.039505 0.02 125.07106 0.546 126.042603 0.055 126.055008 0.115 127.029274 0.07 127.038101 0.025 128.049713 0.462 129.029526 0.038 129.032425 1.074 129.035751 0.018 129.044876 0.471 129.053116 0.416 130.029007 0.025 130.040222 0.245 130.048386 0.032 131.048035 0.2 132.055847 0.159 133.039948 0.126 133.063644 0.174 134.059067 0.108 134.063553 0.019 134.065399 0.05 134.071396 9.61 134.073776 0.126 134.077423 0.093 135.04303 0.053 135.049454 0.037 135.05545 7.38 135.057816 0.066 135.061234 0.063 135.066772 0.19 136.050705 0.154 137.046127 0.02 137.071182 0.872 139.06163 0.057 142.040253 0.05 143.048019 0.609 144.043304 0.02 144.04715 0.036 144.049133 0.122 144.055801 18.343 144.05838 0.041 144.061829 0.119 144.065308 0.04 144.069168 0.018 145.039856 1.482 145.051025 0.805 145.063736 0.03 146.03511 0.029 146.05928 1.023 146.071548 0.62 147.04306 0.189 147.055527 0.204 147.06572 0.481 147.066818 0.46 147.079483 0.046 148.050797 0.028 148.0746 0.347 149.046143 0.044 149.706375 0.033 149.70842 0.036 149.712845 0.039 149.715714 0.096 149.718155 0.026 149.720932 0.046 149.723831 0.036 149.72879 0.028 149.731659 0.018 150.053925 0.231 150.066391 0.036 154.040237 0.212 155.035446 0.066 156.04332 0.527 156.05603 0.056 159.043121 0.026 159.066803 0.184 160.021805 0.101 160.050888 0.065 160.061996 0.104 160.074768 0.047 161.025208 0.105 161.029724 0.084 161.045776 0.019 161.050598 0.099 161.057175 0.051 161.067047 0.036 161.069794 0.054 161.071548 0.061 161.074753 0.214 161.082352 32.223 161.090012 0.218 161.092529 0.105 161.095688 0.047 161.099335 0.025 161.107483 0.075 161.113983 0.09 162.032791 0.054 162.037369 0.056 162.053986 0.073 162.066452 2.636 163.050552 0.18 163.06192 0.163 164.069641 0.038 164.082184 0.059 165.066299 0.256 169.051193 0.044 171.06694 3.357 172.05098 2.47 172.06218 0.927 172.074921 0.202 173.046204 0.018 173.070068 4.323 173.082413 0.032 173.521957 0.041 173.524353 0.054 173.526703 0.02 173.529465 0.04 174.054092 0.823 174.066513 0.882 174.127899 0.074 179.05809 0.04 180.064087 0.218 181.067841 0.155 186.077927 0.102 187.033005 0.331 187.06189 0.155 187.085922 0.072 188.036942 0.509 188.039825 0.222 188.043045 0.017 188.053482 0.285 188.062164 0.172 188.069229 0.043 188.071671 0.02 188.074646 0.124 188.077652 0.091 188.080383 0.227 188.083252 0.54 188.085556 0.247 188.0896 1.197 188.093353 100.0 188.10321 0.746 188.106186 0.226 188.109055 0.156 188.111954 0.074 188.114822 0.096 188.117691 0.022 188.124512 0.27 188.133453 0.279 188.137085 0.034 188.145416 0.136 188.156265 0.094 188.251282 0.02 189.064392 0.023 189.067245 0.06 189.069565 0.042 189.073593 0.149 189.077454 9.621 189.087357 0.065 189.090271 0.02 189.09314 0.058 189.096573 0.048 190.061508 1.05 190.108917 0.021 192.077271 0.155 198.077957 0.303 199.057663 0.078 199.061966 3.959 199.072632 0.022 200.045822 0.294 201.065048 1.179 215.081177 0.028 216.02475 0.08 216.039139 0.323 216.050293 0.274 216.061874 0.019 216.06929 0.074 216.072647 0.127 216.076111 0.326 216.079132 0.233 216.083649 0.778 216.088531 51.547001 216.098373 0.152 216.100754 0.243 216.111374 0.043 216.114151 0.028 216.127365 0.236 216.138092 0.298 216.152222 0.149 216.166245 0.069 217.072693 0.112 217.092331 0.025 218.056534 0.746 218.103943 0.069 238.117218 0.053 243.099213 0.14 244.083466 3.767 262.093964 6.484 262.158325 0.038 280.109009 0.071 298.083832 0.041 323.163818 0.041 324.145844 0.127 341.046448 0.061 341.088837 0.064 341.092682 1.076 341.172211 32.16 341.248199 0.136 341.270294 0.231 341.297699 0.078 341.324982 0.055 END IONS BEGIN IONS TITLE=CCMSLIB00010147347 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147347 SCANS=17623 42.033997 0.26 45.044891 4.846 47.021881 0.226 47.02459 0.202 54.020317 0.228 54.023659 0.18 55.041813 0.142 67.02932 1.092 68.049606 0.376 69.044762 0.124 70.040108 0.156 78.034088 0.12 81.070007 0.156 82.052505 0.074 83.047943 0.084 83.060532 0.219 84.055702 0.195 85.289642 0.132 85.296288 0.112 93.045006 0.088 94.040268 0.286 95.049179 0.085 95.060532 2.266 96.055748 0.468 98.096573 1.09 105.045067 0.078 106.028763 0.142 109.063644 0.117 110.059586 0.571 111.066765 0.725 112.050545 0.081 117.045135 0.215 119.060638 0.898 120.055656 0.184 121.051201 0.352 122.071617 0.27 128.049789 0.896 129.029526 0.074 129.04451 0.33 129.053223 0.806 134.07164 1.333 135.055557 0.461 135.0672 0.132 137.071243 0.735 144.055908 5.136 145.039978 0.154 146.060242 0.554 146.071793 0.637 147.064789 0.933 148.074646 0.368 150.053925 0.161 154.040329 0.072 159.066849 0.1 161.050598 0.192 161.057175 0.1 161.082489 25.934999 161.107483 0.146 161.113983 0.175 162.066696 0.644 163.062393 0.11 164.082062 0.115 165.066345 0.406 171.067047 4.357 172.051102 1.968 172.075562 0.15 173.070129 3.624 173.522949 0.091 173.526138 0.098 173.529465 0.078 174.05336 0.072 174.066666 0.499 174.127899 0.143 179.05809 0.078 180.064087 0.424 181.067841 0.301 186.077866 0.094 187.033096 0.319 187.061554 0.114 188.037598 0.359 188.039825 0.431 188.053345 0.553 188.062347 0.333 188.09346 98.153999 188.124695 0.524 188.133499 0.542 188.145279 0.264 188.156265 0.182 189.077545 10.596 189.09314 0.112 190.061554 1.802 192.077271 0.162 198.077972 0.464 199.062057 4.149 200.045914 0.282 201.065079 1.146 216.02475 0.155 216.039139 0.627 216.050293 0.531 216.088577 100.0 216.127365 0.457 216.138092 0.578 216.152222 0.289 216.166245 0.133 217.072754 0.116 218.056686 1.447 238.117218 0.102 244.083527 7.307 262.093964 12.579 262.158325 0.073 280.109009 0.139 298.083832 0.079 323.163818 0.08 324.145844 0.247 341.046448 0.119 341.088837 0.124 341.092682 2.087 341.172211 62.389999 341.248199 0.264 341.270294 0.448 341.297699 0.151 341.324982 0.108 END IONS BEGIN IONS TITLE=CCMSLIB00010147348 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147348 SCANS=17624 42.034 0.206 45.044888 4.937 47.021854 0.23 47.024616 0.205 54.023575 0.073 55.041813 0.145 67.029243 1.113 68.049606 0.383 69.044762 0.126 70.040108 0.159 78.034088 0.122 81.070007 0.159 82.052505 0.075 83.047943 0.086 83.060585 0.155 84.055702 0.198 93.045006 0.089 94.040268 0.291 95.049179 0.086 95.060524 2.308 96.055748 0.477 98.096581 0.824 105.045067 0.08 106.028763 0.145 109.063644 0.119 110.059586 0.581 111.066765 0.739 112.050545 0.083 117.045135 0.219 119.060638 0.915 120.055656 0.187 121.051201 0.359 122.071617 0.275 128.049759 0.913 129.029526 0.076 129.04451 0.336 129.053268 0.821 134.071625 1.358 135.055557 0.47 135.0672 0.135 137.071243 0.749 144.055908 5.232 145.039978 0.157 146.060181 0.555 146.071823 0.649 147.065277 0.951 148.074646 0.375 150.053925 0.164 154.040329 0.074 159.066849 0.102 161.050598 0.196 161.057175 0.102 161.082474 26.423 161.107483 0.149 161.113983 0.178 162.066696 0.656 163.062393 0.112 164.082062 0.117 165.066345 0.413 171.067062 4.439 172.051086 2.005 172.075562 0.153 173.070114 3.692 173.525955 0.099 174.05336 0.073 174.066772 0.508 179.05809 0.079 180.063766 0.171 181.06813 0.09 186.077866 0.096 187.033173 0.298 187.061554 0.116 188.039825 0.439 188.05307 0.563 188.09343 100.0 188.124695 0.534 188.133209 0.552 188.145279 0.269 188.156265 0.185 189.077545 10.796 190.0616 1.836 192.077301 0.165 198.077988 0.473 199.062088 4.227 200.045975 0.264 201.065033 1.168 216.088638 29.796 216.137817 0.158 217.072754 0.119 218.056686 1.474 244.083801 0.21 262.093781 0.169 280.108795 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010147349 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147349 SCANS=17625 85.289642 0.211 85.296288 0.18 98.096436 0.336 173.529465 0.124 174.127899 0.229 188.093338 1.397 216.088379 15.203 244.083374 11.712 262.093811 20.162001 262.158325 0.118 324.145111 0.396 341.046448 0.19 341.088837 0.199 341.092804 3.344 341.172211 100.0 341.248199 0.423 341.270294 0.717 341.297699 0.243 341.324982 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010147350 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147350 SCANS=17626 42.033997 0.26 45.044903 1.669 47.021927 0.134 47.024544 0.105 54.020317 0.228 54.023689 0.18 67.030174 0.102 83.060493 0.219 95.060616 0.139 98.096596 1.09 111.066772 0.2 128.049835 0.411 129.053116 0.331 134.071762 0.103 144.055954 0.374 146.060287 0.554 146.07164 0.107 147.064011 0.571 161.082535 7.013 171.067001 0.861 172.051224 0.296 173.070221 0.525 173.522949 0.091 173.526382 0.076 174.06636 0.185 180.064224 0.424 181.067749 0.301 187.033035 0.319 188.037598 0.359 188.053818 0.332 188.062347 0.333 188.093491 65.847 188.133926 0.38 188.145294 0.203 189.07756 4.223 189.09314 0.112 190.061371 0.358 192.07724 0.108 198.077896 0.103 199.062027 2.512 200.045868 0.282 201.065201 0.389 216.02475 0.155 216.039139 0.627 216.050293 0.531 216.088577 100.0 216.127365 0.457 216.138168 0.578 216.152222 0.289 216.166245 0.133 218.056686 1.409 238.117218 0.102 244.083755 4.33 262.094299 5.28 280.109283 0.116 298.083832 0.079 323.163818 0.08 324.146698 0.206 341.090607 0.136 341.172668 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010147351 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147351 SCANS=17627 42.034 0.206 45.044899 4.937 47.021854 0.23 47.024616 0.205 54.023575 0.073 55.041813 0.145 67.029243 1.113 68.049606 0.383 69.044762 0.126 70.040108 0.159 78.034088 0.122 81.070007 0.159 82.052505 0.075 83.047943 0.086 83.060585 0.155 84.055702 0.198 93.045006 0.089 94.040268 0.291 95.049179 0.086 95.060547 2.308 96.055748 0.477 98.096581 0.824 105.045067 0.08 106.028763 0.145 109.063644 0.119 110.059586 0.581 111.066765 0.739 112.050545 0.083 117.045135 0.219 119.060638 0.915 120.055656 0.187 121.051201 0.359 122.071617 0.275 128.049759 0.913 129.029526 0.076 129.04451 0.336 129.053268 0.821 134.071625 1.358 135.055557 0.47 135.0672 0.135 137.071243 0.749 144.055923 5.232 145.039978 0.157 146.060181 0.555 146.071823 0.649 147.065277 0.951 148.074646 0.375 150.053925 0.164 154.040329 0.074 159.066849 0.102 161.050598 0.196 161.057175 0.102 161.082489 26.423 161.107483 0.149 161.113983 0.178 162.066696 0.656 163.062393 0.112 164.082062 0.117 165.066345 0.413 171.067062 4.439 172.051086 2.005 172.075562 0.153 173.070129 3.692 173.525955 0.099 174.05336 0.073 174.066772 0.508 179.05809 0.079 180.063766 0.171 181.06813 0.09 186.077866 0.096 187.033173 0.298 187.061554 0.116 188.039825 0.439 188.05307 0.563 188.093445 100.0 188.124695 0.534 188.133209 0.552 188.145279 0.269 188.156265 0.185 189.07756 10.796 190.0616 1.836 192.077301 0.165 198.077988 0.473 199.062103 4.227 200.045975 0.264 201.065033 1.168 216.088638 29.796 216.137817 0.158 217.072754 0.119 218.056686 1.474 244.083801 0.21 262.093781 0.169 280.108795 0.141 END IONS BEGIN IONS TITLE=CCMSLIB00010147352 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147352 SCANS=17628 85.289642 0.211 85.296288 0.18 98.096436 0.336 173.529465 0.124 174.127899 0.229 188.093338 1.397 216.088379 15.203 244.083405 11.712 262.093811 20.162001 262.158325 0.118 324.145111 0.396 341.046448 0.19 341.092804 3.344 341.172211 100.0 341.248199 0.423 341.270294 0.717 341.297699 0.243 341.324982 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010147353 PEPMASS=341.172 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=MCE-DRUG NAME=eFT508 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147353 SCANS=17629 42.033997 0.26 45.044903 1.669 47.021927 0.134 47.024544 0.105 54.020317 0.228 54.023689 0.18 67.030174 0.102 83.060493 0.219 95.060616 0.139 98.096596 1.09 111.066772 0.2 128.049835 0.411 129.053116 0.331 134.071762 0.103 144.055954 0.374 146.060287 0.554 146.07164 0.107 147.064011 0.571 161.082535 7.013 171.067001 0.861 172.051224 0.296 173.070221 0.525 173.526382 0.076 174.06636 0.185 180.064224 0.424 181.067749 0.301 187.033035 0.319 188.037598 0.359 188.053818 0.332 188.062347 0.333 188.093506 65.847 188.133926 0.38 188.145294 0.203 189.07756 4.223 189.09314 0.112 190.061371 0.358 192.07724 0.108 198.077896 0.103 199.062057 2.512 200.045868 0.282 201.065201 0.389 216.02475 0.155 216.039139 0.627 216.050293 0.531 216.088577 100.0 216.127365 0.457 216.138168 0.578 216.152222 0.289 216.166245 0.133 218.056686 1.409 238.117218 0.102 244.083786 4.33 262.09433 5.28 280.109283 0.116 298.083832 0.079 323.163818 0.08 324.146698 0.206 341.090607 0.136 341.172668 0.96 END IONS BEGIN IONS TITLE=CCMSLIB00010147354 PEPMASS=137.046 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=MCE-DRUG NAME=Allopurinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1cn[nH]2 INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147354 SCANS=17630 44.979435 1.253 46.995079 1.396 50.972195 0.534 51.476124 0.515 56.964806 53.409 58.98782 1.171 59.977367 5.438 60.481285 9.867 61.0107 0.585 62.989937 34.997002 63.997738 33.441002 67.993011 9.068 68.982635 10.797 69.486542 29.201 74.975365 3.391 76.998276 53.478001 77.5 1.401 77.987923 8.454 78.491821 37.429001 79.021194 10.295 79.493912 0.438 86.003555 95.383003 86.006165 1.225 86.505272 2.195 86.993111 1.87 87.005638 0.574 87.497025 9.672 87.929047 0.86 88.50631 0.913 89.99984 0.638 90.482956 6.358 91.976517 0.938 95.008759 27.650999 95.510612 0.794 96.502129 7.6 97.511559 0.904 97.994728 2.456 98.984261 1.072 99.004883 1.256 99.488159 47.794998 99.989838 0.713 100.981789 0.701 102.952553 0.673 104.013885 5.364 106.516579 1.506 106.99987 16.346001 107.989609 2.054 108.493439 100.0 108.495789 0.559 108.993118 0.972 108.995163 1.409 109.495483 0.594 110.99614 0.68 116.00518 37.931999 116.014801 0.939 116.506393 1.161 117.498688 5.358 125.010406 3.29 137.045578 2.842 END IONS BEGIN IONS TITLE=CCMSLIB00010147355 PEPMASS=137.046 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=MCE-DRUG NAME=Allopurinol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1cn[nH]2 INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147355 SCANS=17631 56.964615 23.775 62.989742 5.551 63.997536 16.209999 76.998207 4.779 79.020912 4.563 86.00341 11.773 86.992851 3.083 87.49688 25.25 95.008614 72.893997 96.502129 20.037001 97.994774 6.474 99.004883 3.312 99.488068 24.222 104.013863 14.14 106.516579 3.971 106.999832 43.094002 108.49334 62.152 116.005157 100.0 116.014801 2.477 116.506393 3.062 117.498657 14.125 125.010406 8.674 137.045578 7.492 END IONS BEGIN IONS TITLE=CCMSLIB00010147356 PEPMASS=137.046 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=MCE-DRUG NAME=Allopurinol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1cn[nH]2 INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147356 SCANS=17632 76.998207 7.689 86.003418 18.941 95.008644 7.589 97.994987 4.207 99.488075 38.972 106.99984 36.880001 108.49334 100.0 116.005165 87.682999 116.014801 3.985 117.498688 22.726999 125.010391 9.724 137.045486 6.761 END IONS BEGIN IONS TITLE=CCMSLIB00010147357 PEPMASS=137.046 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=MCE-DRUG NAME=Allopurinol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1cn[nH]2 INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147357 SCANS=17633 56.964615 32.615002 62.989742 7.615 63.997536 22.238001 79.020912 6.259 86.003387 6.989 86.992851 4.229 87.49688 34.639 95.008614 100.0 96.502129 27.487 99.004883 4.544 104.013863 19.398001 106.516579 5.448 END IONS BEGIN IONS TITLE=CCMSLIB00010147358 PEPMASS=137.046 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=MCE-DRUG NAME=Allopurinol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1cn[nH]2 INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147358 SCANS=17634 86.00341 4.631 97.99469 6.474 99.488052 17.094 106.999825 43.094002 108.493347 37.992001 116.00515 100.0 116.506393 3.062 117.498611 7.669 125.010414 8.674 137.045624 7.492 END IONS BEGIN IONS TITLE=CCMSLIB00010147359 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147359 SCANS=17635 40.018246 0.144 41.008076 0.154 41.026096 2.387 44.979431 1.365 50.015182 0.33 51.004128 0.237 51.022995 1.043 52.018242 0.644 52.030811 3.611 54.03389 0.644 56.049522 0.245 57.013542 0.34 57.987225 0.529 59.990276 1.684 63.022938 1.862 64.018166 0.339 65.038597 0.208 66.033852 0.338 67.041664 25.378 68.979355 4.805 68.994667 15.727 69.987183 3.869 70.995049 0.29 71.029175 0.808 73.010735 0.143 78.033836 1.257 79.041672 1.336 80.049477 0.397 81.033478 0.181 81.987167 0.343 82.995003 1.52 83.029213 3.989 84.002838 1.072 88.018211 0.234 89.01973 0.199 91.041664 0.475 92.979324 0.499 93.987167 0.93 94.052589 0.128 94.995026 3.49 95.036583 14.562 95.039284 0.186 96.002846 20.895 96.006386 0.205 96.044411 0.757 97.010643 0.251 97.052231 0.474 98.040085 3.854 101.019714 0.581 105.044762 0.909 106.052567 1.065 106.995049 0.167 107.036598 0.398 108.002831 0.416 108.998077 0.351 110.005943 14.133 110.007957 0.212 110.040222 0.89 111.001213 0.246 111.013756 25.077999 111.015976 0.222 113.005577 0.241 115.001297 0.271 116.030647 0.564 118.052567 1.258 119.990273 0.36 120.998108 1.437 121.026054 0.395 121.995766 0.297 122.005981 9.7 123.013771 13.09 123.997925 6.406 124.019371 0.361 125.005562 0.289 127.001366 7.654 127.992744 0.215 132.991928 0.159 133.039871 1.14 137.016876 1.773 138.000916 0.368 138.019653 0.385 138.024704 66.433998 138.027023 0.324 138.031021 0.502 139.008804 0.95 142.012375 0.459 144.991379 0.324 148.993179 0.21 149.017593 9.032 149.020905 3.209 149.713989 0.348 149.716705 0.446 149.722137 0.288 150.017639 0.213 150.02475 38.879002 150.031631 0.219 164.023758 0.279 164.031906 45.193001 164.039978 0.319 165.011917 1.077 166.007675 0.563 166.011246 0.489 166.01973 75.235001 166.026291 0.461 166.030289 0.191 167.027618 1.471 169.023331 0.758 173.521988 0.277 173.524689 0.374 176.032257 3.987 177.023239 0.296 177.040253 0.369 180.993301 0.66 192.993362 11.598 202.03537 1.369 207.992584 0.256 208.004181 32.386002 234.959579 0.694 234.970779 0.528 234.995041 0.363 235.015167 100.0 235.059494 0.573 235.070404 0.749 235.086044 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010147360 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147360 SCANS=17636 68.994751 2.917 79.041809 0.481 83.029243 3.989 96.002968 3.226 105.044823 0.636 110.040222 0.89 111.013893 3.143 121.995766 0.297 122.006042 9.7 123.013969 1.474 123.997932 6.406 127.001373 7.654 133.039871 1.14 138.024857 26.337 139.009216 0.384 142.012375 0.459 144.991379 0.324 149.018463 7.169 149.722137 0.288 150.024887 15.36 164.032104 12.116 165.011871 0.338 166.007675 0.563 166.019913 34.828999 167.027679 0.999 169.023376 0.758 173.521515 0.277 173.524689 0.374 176.032257 3.987 177.023239 0.296 177.040253 0.369 180.993561 0.403 192.993393 11.598 202.03537 1.369 208.004364 12.891 234.959579 0.694 234.970779 0.528 234.995041 0.363 235.015167 100.0 235.059494 0.573 235.070404 0.749 235.086044 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010147361 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147361 SCANS=17637 68.994751 8.375 79.041809 1.382 83.029243 11.452 96.002968 9.263 105.044823 1.827 110.040222 2.555 111.013893 9.024 121.995766 0.851 122.006042 27.849001 123.013969 4.231 123.997932 18.392 127.001373 21.976 133.039871 3.273 138.024857 75.617996 139.009216 1.102 142.012375 1.318 144.991379 0.929 149.018463 20.584 150.024887 44.101002 164.032104 34.787998 165.011871 0.97 166.007675 1.618 166.019913 100.0 167.027679 2.869 169.023376 2.176 173.521515 0.795 176.032257 11.448 177.023239 0.848 177.040253 1.06 180.993561 1.158 192.993393 33.298 202.03537 3.931 208.004364 37.011002 234.995041 1.042 235.015442 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147362 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147362 SCANS=17638 149.722137 0.288 173.524689 0.374 234.959579 0.694 234.970779 0.528 235.015106 100.0 235.059494 0.573 235.070404 0.749 235.086044 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010147363 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147363 SCANS=17639 68.99472 8.375 79.041679 1.382 83.029213 11.452 96.002914 8.639 105.044853 1.827 110.0401 2.555 111.013832 9.024 122.005989 27.849001 123.013916 4.231 123.997856 18.392 127.001328 21.976 133.039734 3.273 138.024796 75.617996 142.012238 1.318 144.991379 0.929 149.018356 20.584 150.024811 43.089001 164.032013 34.787998 166.019806 100.0 167.027542 2.606 169.023132 1.98 176.03212 11.262 177.040375 1.06 180.993332 1.158 192.99324 33.298 202.035156 3.931 208.004227 37.011002 235.015289 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147364 PEPMASS=235.015 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=MCE-DRUG NAME=riluzole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147364 SCANS=17640 173.524689 0.374 234.959579 0.694 234.970779 0.528 235.015076 100.0 235.059494 0.573 235.070404 0.749 235.086044 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010147365 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=MCE-DRUG NAME=sulfameter [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=GPTONYMQFTZPKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147365 SCANS=17641 42.033802 0.548 44.049557 0.154 51.022972 2.428 53.038631 1.493 54.033897 0.151 55.029118 0.878 56.036942 1.902 56.049515 0.151 65.038536 31.919001 65.042465 0.638 65.04454 0.447 66.033836 0.297 66.046417 0.25 68.0494 0.957 69.04464 0.574 70.028625 0.602 70.265526 0.291 77.038574 0.562 80.049423 5.846 82.015961 0.346 82.039841 2.712 83.023987 0.193 83.047791 6.05 90.03376 0.154 91.04174 0.303 92.049446 70.009003 92.052177 0.507 92.055908 1.405 92.059563 0.932 92.06282 0.717 93.057251 9.935 94.06517 7.661 95.049171 2.66 97.039688 0.986 99.055305 0.854 105.044769 0.215 108.044411 59.522999 108.051918 0.724 109.0271 1.173 110.034904 3.287 110.060051 14.541 111.042732 5.639 112.050568 0.584 117.044769 0.176 118.052589 2.06 119.060478 0.193 120.055565 0.541 124.05069 1.36 125.058563 1.664 126.066246 29.164 126.068428 0.27 126.075417 0.393 127.050262 0.243 131.048019 0.213 132.055664 0.22 135.080444 0.401 144.055771 0.208 145.063522 1.631 146.071289 0.262 149.703018 0.196 149.709656 0.296 149.711639 0.331 149.715317 0.534 149.718246 0.416 149.720184 0.154 149.726913 0.234 155.981293 0.483 156.011581 71.762001 156.04129 0.499 156.055893 0.144 157.06366 0.741 171.066711 1.136 172.0746 17.971001 173.52095 0.378 173.524323 0.338 174.022278 3.239 187.097961 0.158 188.012848 6.635 198.066544 0.147 200.069641 3.755 206.023468 12.626 215.093231 21.223 217.108917 1.694 280.998047 0.552 281.014252 0.497 281.070923 100.0 281.14502 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010147366 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=MCE-DRUG NAME=sulfameter [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=GPTONYMQFTZPKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147366 SCANS=17642 42.033802 0.548 65.03846 26.507 65.042465 0.638 65.04454 0.447 68.049362 0.957 69.044609 0.574 70.02858 0.602 70.265526 0.291 80.049332 5.846 82.015961 0.346 82.039818 2.712 83.047783 1.355 92.0494 70.009003 92.055908 1.405 92.059563 0.932 92.06282 0.717 93.057243 9.935 94.065201 7.661 97.039696 0.986 99.055313 0.854 108.044388 59.522999 108.051918 0.724 109.027107 1.173 110.034897 3.287 110.060028 14.541 111.042725 5.639 112.050621 0.584 120.055511 0.541 124.050735 1.36 125.058601 1.664 126.066299 29.164 126.075417 0.393 135.080444 0.401 155.981293 0.483 156.011581 71.762001 156.04129 0.499 157.063675 0.741 172.074768 10.438 173.52095 0.378 173.526642 0.307 174.022278 3.239 188.012863 6.635 200.069977 1.584 206.023483 12.626 215.093292 21.223 217.108917 1.694 280.998047 0.552 281.014252 0.497 281.070923 100.0 281.14502 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010147367 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=MCE-DRUG NAME=sulfameter [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=GPTONYMQFTZPKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147367 SCANS=17643 42.033802 0.782 65.03846 37.862 65.042465 0.912 65.04454 0.639 68.049324 1.367 69.044609 0.82 70.02858 0.86 80.049332 8.35 82.015961 0.494 82.039818 3.874 83.047783 1.935 92.049362 100.0 92.055908 2.006 92.059563 1.332 92.06282 1.024 93.057205 14.192 94.064995 2.416 97.039696 1.409 99.055313 1.22 108.044357 85.023003 108.051918 1.034 109.027107 1.675 110.034897 4.694 110.060028 20.77 111.042725 8.055 112.050621 0.834 120.055511 0.773 124.050735 1.943 125.058464 1.902 126.066254 41.657001 126.075417 0.562 156.011642 3.458 157.063675 1.058 172.074768 14.91 173.52095 0.54 200.069977 2.263 215.093689 2.861 END IONS BEGIN IONS TITLE=CCMSLIB00010147368 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=MCE-DRUG NAME=sulfameter [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=GPTONYMQFTZPKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147368 SCANS=17644 70.265526 0.291 92.04969 3.2 93.057388 0.907 94.065292 5.202 108.044556 4.886 124.050499 0.306 125.058739 0.733 126.066422 11.709 135.080795 0.361 156.011673 44.469002 173.526642 0.307 174.022385 3.239 188.012939 4.959 206.023605 10.438 215.09343 13.704 217.109039 1.167 280.998047 0.552 281.014252 0.497 281.070984 100.0 281.14502 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010147369 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=MCE-DRUG NAME=sulfameter [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 INCHI=InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=GPTONYMQFTZPKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147369 SCANS=17645 68.049484 0.455 92.049568 13.213 93.057358 3.327 94.065186 10.675 108.044479 17.1 110.060089 1.087 124.050896 0.601 125.058655 2.319 126.066292 30.43 135.080124 0.559 155.981293 0.673 156.011536 100.0 156.04129 0.696 174.022186 4.513 188.012802 9.245 206.023392 17.594 215.09317 29.575001 217.108841 2.361 281.070801 65.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010147370 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147370 SCANS=17646 42.033905 0.11 46.519379 0.233 50.015163 0.281 51.022984 2.39 52.018234 0.19 53.038628 1.404 54.033798 0.766 55.017929 0.057 56.049538 0.278 63.023003 0.06 64.018196 1.198 66.033836 0.462 66.046394 0.06 67.029182 0.064 67.041672 0.404 67.054253 0.056 69.044701 0.629 75.022926 0.178 76.01815 0.347 76.030762 0.218 77.013458 0.063 77.038567 0.751 78.033829 1.572 79.041649 0.381 79.054092 0.662 80.049377 0.451 81.044754 0.233 81.069725 1.248 82.028748 0.618 89.038628 0.081 90.033806 0.14 91.029121 0.603 91.041679 0.146 92.036919 0.244 92.049515 0.061 93.044739 6.146 94.04007 0.271 94.065117 0.177 95.049149 1.641 95.085388 0.267 96.044403 0.969 102.033844 0.176 103.029114 0.059 103.041656 0.888 104.036896 0.086 104.049492 6.737 105.039375 0.058 105.044746 20.377001 105.048569 0.182 105.057259 0.079 105.069824 0.244 106.039894 0.082 114.033897 0.332 117.044724 0.258 118.040031 10.809 118.044952 0.091 118.052544 0.868 119.047935 0.067 120.044434 0.282 121.039673 0.166 122.060013 0.063 122.09639 1.029 129.044769 1.209 130.040039 0.386 130.052612 1.062 131.054642 0.067 131.06041 10.681 131.062714 0.132 131.066055 0.093 132.04454 0.086 132.055664 5.268 135.055328 0.191 136.050751 0.694 141.044861 0.149 142.040146 0.218 142.052643 0.351 143.047791 0.095 144.055695 0.646 147.055252 0.071 149.070999 0.098 149.713486 0.151 149.716064 0.221 149.718704 0.094 149.720886 0.062 149.724762 0.059 150.066284 1.831 156.055679 0.449 157.063538 7.985 157.067429 0.068 158.058838 0.134 158.071381 6.147 159.055511 0.457 159.058929 0.118 159.066605 21.037001 159.074356 0.142 160.050674 0.084 169.051178 0.06 171.06665 0.834 173.082382 0.072 173.520416 0.14 173.522583 0.14 173.525665 0.165 185.07016 0.131 186.038788 0.242 186.059265 0.086 186.062073 0.104 186.064941 0.253 186.067749 0.562 186.069748 0.505 186.077621 100.0 186.087418 0.773 186.090271 0.19 186.092972 0.12 186.098618 0.079 186.11731 0.275 198.077621 2.737 199.085358 0.1 266.139618 0.138 307.085205 0.286 307.167511 35.363998 END IONS BEGIN IONS TITLE=CCMSLIB00010147371 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147371 SCANS=17647 54.033741 1.825 69.044449 0.353 79.054077 1.577 80.049294 1.074 81.069725 2.972 93.044571 3.138 94.065147 0.423 95.08535 0.636 104.049278 0.687 105.044548 1.215 105.069778 0.58 118.039871 1.379 118.052078 0.329 122.096367 2.45 129.044739 1.158 131.060364 6.656 132.055573 3.478 136.051453 0.321 150.066223 0.603 157.063553 5.916 158.071426 5.207 159.066635 16.792999 173.520004 0.334 173.526611 0.393 186.038788 0.577 186.077713 100.0 186.11731 0.654 198.077759 3.94 266.139618 0.328 307.085205 0.68 307.167511 84.240997 END IONS BEGIN IONS TITLE=CCMSLIB00010147372 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147372 SCANS=17648 54.03373 2.434 69.044449 0.471 79.054031 2.103 80.049309 1.41 81.069733 3.964 93.044563 4.187 94.0653 0.376 95.08535 0.848 104.049278 0.916 105.044548 1.621 105.069809 0.743 118.039871 1.84 118.052078 0.439 122.096306 0.998 129.044739 1.545 131.060364 8.88 132.055573 4.639 136.051453 0.428 150.066223 0.804 157.063538 7.892 158.071411 6.946 159.06662 22.403 186.039093 0.49 186.077713 100.0 186.117401 0.746 198.077744 5.256 307.168152 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010147373 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147373 SCANS=17649 173.520004 0.397 186.077682 6.141 307.085205 0.807 307.16745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147374 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147374 SCANS=17650 54.033756 1.143 79.054169 0.769 80.049286 1.074 81.06971 2.293 93.044624 0.652 94.065048 0.423 95.085358 0.432 105.069756 0.58 122.096382 2.45 131.060379 1.392 132.055603 0.374 157.063644 0.925 158.071503 1.772 159.066681 7.428 173.526611 0.393 186.038589 0.577 186.077713 100.0 186.117218 0.654 198.077774 2.868 266.139618 0.328 307.167816 11.62 END IONS BEGIN IONS TITLE=CCMSLIB00010147375 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147375 SCANS=17651 54.03373 2.434 69.044449 0.471 79.054031 2.103 80.049309 1.41 81.069733 3.964 93.044563 4.187 94.0653 0.376 95.08535 0.848 104.049278 0.916 105.044548 1.621 105.069809 0.743 118.039871 1.84 118.052078 0.439 122.096306 0.998 129.044739 1.545 131.060364 8.88 132.055573 4.639 136.051453 0.428 150.066223 0.804 157.063538 7.892 158.071411 6.946 159.066635 22.403 186.039093 0.49 186.077713 100.0 186.117401 0.746 198.077744 5.256 307.168152 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010147376 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147376 SCANS=17652 173.520004 0.397 186.077682 6.141 307.085205 0.807 307.16745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147377 PEPMASS=307.167 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=MCE-DRUG NAME=S-Ruxolitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 INCHIAUX=HFNKQEVNSGCOJV-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147377 SCANS=17653 54.033756 1.143 79.054169 0.769 80.049286 1.074 81.06971 2.293 93.044624 0.652 94.065048 0.423 95.085358 0.432 105.069756 0.58 122.096382 2.45 131.060379 1.392 132.055603 0.374 157.063644 0.925 158.071503 1.772 159.066681 7.428 173.526611 0.393 186.038589 0.577 186.077713 100.0 186.117218 0.654 198.077774 2.868 266.139618 0.328 307.167816 11.62 END IONS BEGIN IONS TITLE=CCMSLIB00010147378 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147378 SCANS=17654 44.765232 0.297 50.015224 0.369 51.022991 3.769 52.018272 0.278 53.038635 0.537 63.022987 0.415 74.01519 0.652 75.022949 6.796 76.018219 0.407 77.002289 0.297 77.038589 1.56 87.022957 0.774 89.038612 0.624 91.054245 0.831 95.049156 7.28 96.044533 0.378 98.01516 0.705 99.010475 0.325 99.022949 7.672 100.018211 1.19 101.038605 0.423 102.033867 0.656 105.044731 1.074 111.022987 0.761 113.038597 3.447 115.051979 0.282 115.054283 5.555 116.049522 0.382 119.049171 1.407 120.044472 0.386 123.023018 0.764 124.018257 1.095 124.03083 0.502 125.038612 16.476 126.010551 1.032 126.033859 0.614 127.01841 7.276 127.054276 0.516 128.04953 0.666 129.0448 1.48 130.040054 0.635 131.024063 0.984 134.015167 0.416 135.023026 0.417 137.034668 0.232 140.046341 0.3 140.049561 19.122 142.065247 0.933 143.04924 6.448 144.044479 0.625 145.064911 1.096 146.060181 0.554 149.706375 0.929 149.710419 0.297 149.712311 0.592 149.715286 1.654 149.717804 1.227 149.719818 0.414 149.724075 0.505 149.727249 0.421 149.730896 0.509 150.03392 2.261 151.041748 4.534 152.049576 15.659 153.0448 4.285 153.057343 0.232 154.04007 1.079 154.065262 0.638 155.060516 0.723 157.052231 0.728 159.055389 0.392 161.038712 0.852 163.054413 0.484 164.049652 0.359 166.052658 1.452 166.065231 0.501 167.036804 0.499 167.060638 8.395 168.044632 5.204 168.068359 0.854 169.076355 1.527 170.060272 31.913 171.055542 1.175 173.513977 0.481 173.522278 0.908 173.524445 0.877 173.525909 0.781 173.531326 0.833 174.046341 0.342 177.044998 7.949 178.040207 0.757 178.052841 5.5 179.051315 0.619 179.060654 98.226997 179.069748 0.667 180.055878 8.108 180.068558 0.356 185.038895 1.753 185.071259 1.295 186.033981 0.412 186.0466 0.643 186.054977 0.369 187.042114 0.316 187.054474 3.319 188.049759 1.533 188.062225 0.326 189.057556 0.348 189.070175 0.74 190.065384 0.503 194.07164 0.943 195.034698 0.466 195.055542 14.038 196.039581 4.563 196.063522 0.427 197.071182 36.507 205.040085 4.238 205.051239 1.064 206.047623 1.071 212.04982 1.521 213.057632 0.868 213.066605 0.64 214.050354 1.358 214.065521 2.621 215.060791 0.714 215.073425 0.411 216.06839 0.512 216.081299 0.524 222.066437 0.754 223.032104 0.876 223.037643 0.427 223.050598 74.874001 223.060654 0.403 223.063263 0.503 225.057678 0.624 226.065781 0.274 227.073441 0.331 229.07637 0.743 238.052917 0.503 239.060806 2.211 239.069641 1.635 240.0569 0.302 240.068604 4.714 241.046661 0.542 241.049515 0.406 241.061157 82.980003 241.076324 4.281 242.084305 5.309 243.092194 2.603 267.079712 1.51 268.087433 7.414 269.095276 3.881 270.103119 9.092 288.089691 0.831 304.064178 4.531 306.080017 1.814 313.084808 0.328 314.092926 27.815001 315.101318 0.949 348.054047 0.913 349.968933 0.626 350.069214 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147379 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147379 SCANS=17655 126.010551 1.032 127.01841 7.276 131.024063 0.984 140.049637 4.365 152.049698 5.426 167.060669 8.395 168.044891 1.405 169.076843 0.468 170.060364 15.86 173.513977 0.481 173.521332 0.908 173.531326 0.833 177.045013 2.91 178.052917 1.182 179.06073 50.678001 180.055908 6.503 185.071304 1.295 194.071854 0.943 195.034698 0.466 195.055557 14.038 196.039795 2.559 197.071198 13.476 205.040176 4.238 206.047531 1.071 213.066803 0.64 214.050812 0.617 223.032104 0.876 223.050751 47.307999 239.069641 1.635 241.061203 63.207001 242.08493 0.57 243.092422 0.899 267.080292 0.67 268.087524 5.216 269.095306 3.815 270.103241 9.092 288.089691 0.831 304.064178 4.531 306.080017 1.814 314.093079 27.815001 315.101318 0.949 348.054047 0.913 349.968933 0.626 350.069214 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147380 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147380 SCANS=17656 126.010551 1.633 127.01841 11.511 131.024063 1.556 140.049637 6.905 152.049698 8.584 167.060669 13.282 168.044891 2.223 169.076843 0.741 170.060364 25.091999 173.513977 0.76 173.531326 1.319 177.045013 4.603 178.052917 1.87 179.06073 80.177002 180.055908 10.289 185.071304 2.048 194.071854 1.492 195.034698 0.738 195.055557 22.209999 196.039795 4.048 197.071198 21.320999 205.040176 6.704 206.047531 1.695 213.066803 1.013 214.050812 0.976 223.032104 1.386 223.050751 74.847 239.069641 2.587 241.061203 100.0 242.08493 0.903 243.092422 1.423 267.080292 1.061 268.087524 8.252 269.095306 6.035 270.103241 14.385 288.089691 1.315 304.064178 7.169 306.080017 2.87 314.093079 44.007 315.101318 1.502 348.054047 1.445 350.069397 26.705 END IONS BEGIN IONS TITLE=CCMSLIB00010147381 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147381 SCANS=17657 173.521332 0.908 349.968933 0.626 350.069183 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147382 PEPMASS=350.069 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=MCE-DRUG NAME=Silmitasertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc2c(cc1)c1c(ccnc1)c(Nc1cc(Cl)ccc1)n2 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147382 SCANS=17658 126.010651 1.044 127.018501 9.931 131.024094 1.556 140.049774 6.656 152.049805 8.584 167.060822 13.282 168.045227 2.085 170.060501 25.091999 177.045197 4.603 178.053055 1.87 179.060898 80.177002 180.056168 9.238 185.071396 2.048 194.072098 1.492 195.055771 22.209999 196.040009 4.048 197.071381 20.589001 205.040375 6.704 206.047897 1.695 214.050812 0.976 223.032104 1.386 223.05098 74.847 239.070236 2.587 241.061462 100.0 243.092697 1.358 267.080017 1.061 268.087799 8.252 269.095795 6.035 270.103455 14.385 288.08963 1.315 304.064545 7.169 306.080231 2.87 314.093506 44.007 315.101227 1.502 348.054352 1.445 350.069733 26.705 END IONS BEGIN IONS TITLE=CCMSLIB00010147383 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147383 SCANS=17659 41.794048 0.866 41.796307 0.626 43.02919 0.222 50.015144 0.15 51.022991 0.712 52.018269 0.096 53.038624 0.409 54.033875 0.12 54.046497 0.125 62.771038 0.189 62.774128 0.239 63.022957 0.764 64.030815 0.313 65.0261 0.101 65.038605 0.205 67.041634 0.168 74.015099 0.272 75.022942 0.661 76.030777 0.195 77.038582 0.627 78.046425 0.092 79.054222 2.613 80.049538 0.255 83.029175 0.493 84.037003 1.071 86.015152 0.093 87.022919 0.688 88.01815 0.122 89.038597 0.31 90.033875 0.108 91.041687 0.408 91.054291 0.134 93.057419 0.274 95.049171 3.159 98.015144 0.55 99.022964 0.583 100.030823 0.084 101.038589 0.087 102.033745 0.078 104.049561 0.087 105.044777 0.616 106.06517 2.105 109.04493 0.272 110.015167 0.124 110.040123 0.099 111.022949 0.183 111.04792 5.096 111.050323 0.079 112.018242 0.101 113.038605 0.296 114.033905 0.142 114.046532 0.103 115.054298 0.77 118.052628 0.087 119.036682 0.153 119.049217 0.276 122.015152 0.085 124.055756 0.241 125.038643 1.81 125.06366 0.079 126.033989 0.193 126.046463 0.486 126.071381 10.547 126.073654 0.154 126.082672 0.174 127.054314 0.317 128.049545 0.738 128.062119 0.106 129.044769 0.254 129.070038 0.134 130.040054 0.125 130.065308 0.183 132.044373 0.097 132.055725 0.388 133.063599 0.649 137.038696 0.254 138.033951 0.19 138.046478 0.483 139.054352 0.796 140.049591 0.824 140.062271 0.14 141.070053 0.298 142.065277 0.089 143.049255 0.686 143.073166 0.115 144.044479 0.149 145.064926 1.165 146.060165 0.39 149.710602 0.082 149.713516 0.229 149.716583 0.365 149.719345 0.155 150.046463 0.114 151.041748 0.58 151.054398 0.142 152.049591 3.092 152.062164 0.464 153.044846 1.562 153.057434 0.296 153.069992 0.218 154.040054 0.349 154.052582 0.094 154.065247 3.589 155.060486 0.85 156.04451 1.251 156.056976 0.132 156.080994 1.002 157.039871 0.194 162.033997 0.079 164.049622 3.377 164.062256 0.15 165.044907 0.712 165.05748 0.635 165.070221 0.202 166.065353 1.663 167.073212 6.938 168.068497 0.143 168.08107 0.304 169.065063 1.229 169.076233 0.254 170.060272 4.217 171.055511 0.537 171.091873 0.4 173.521835 0.233 173.524384 0.264 173.526672 0.144 173.529419 0.18 177.04509 0.08 177.057602 0.536 178.052841 0.605 178.065521 0.822 179.0513 0.075 179.060638 10.933 179.072952 0.106 180.044662 2.381 180.055878 0.914 180.068527 0.892 180.081085 3.507 181.039886 0.567 181.076279 3.277 181.08905 1.188 182.060379 13.06 182.084106 1.287 183.06813 0.412 183.079239 0.127 183.091965 0.855 184.076065 0.127 184.099762 0.125 185.09523 0.094 189.044968 0.313 190.05278 0.101 191.060593 3.528 192.06839 10.876 193.052765 0.08 193.076233 0.27 194.047867 0.202 194.060486 0.129 194.071518 0.148 194.084274 0.471 195.055511 0.191 195.079193 0.104 195.092102 0.436 196.076019 0.607 196.087158 0.253 197.071243 4.675 198.10289 0.25 204.055923 0.683 204.068756 0.111 205.063766 0.706 205.076767 0.179 206.060425 1.326 206.071579 7.21 207.055634 13.872 207.067352 0.146 207.0793 0.842 208.063583 1.814 208.087296 2.532 209.071304 6.191 209.095108 3.114 210.079193 1.155 216.056046 0.234 219.066742 0.078 221.071426 1.451 221.082672 0.148 222.066711 0.153 222.07933 0.266 222.090256 0.688 223.074692 0.243 223.086945 0.714 223.09787 1.956 224.082321 2.172 224.106003 0.286 225.066269 1.664 225.087997 0.159 225.113892 15.692 225.126907 0.094 226.097977 0.482 231.06694 0.139 232.074738 0.848 233.058792 1.375 233.082581 9.065 234.06662 10.682 235.074463 0.953 249.077545 0.205 250.08519 1.166 251.073227 0.268 251.077499 0.638 251.080872 0.249 251.086975 0.352 251.092972 100.0 251.105148 0.567 251.108353 0.629 251.154083 0.671 251.17276 0.252 252.077148 3.413 376.0448 0.26 376.157043 39.458 END IONS BEGIN IONS TITLE=CCMSLIB00010147384 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147384 SCANS=17660 41.794048 0.938 41.796307 0.678 62.771038 0.205 62.77507 0.18 79.054161 0.566 93.057442 0.17 106.065201 2.271 109.045067 0.205 111.047958 2.934 124.055748 0.261 126.071365 11.371 126.082672 0.188 132.05574 0.42 133.063828 0.272 154.065216 0.486 156.081085 0.352 166.065292 1.012 167.073257 1.67 168.08107 0.273 173.521378 0.253 173.52626 0.252 173.529419 0.195 178.065659 0.8 179.060867 0.887 180.081177 1.603 181.076279 3.549 181.089539 0.621 182.06041 4.501 182.083786 0.473 183.091934 0.821 191.060684 3.821 192.068512 6.461 194.084793 0.269 195.092239 0.472 196.076096 0.46 197.071289 0.828 198.103088 0.258 205.07724 0.183 206.071381 4.392 207.05574 9.217 207.078552 0.798 208.06427 0.366 208.087326 2.742 209.071274 5.556 209.095078 3.329 210.079285 0.904 221.071472 0.441 222.089691 0.521 223.097672 2.119 224.082382 2.052 224.10582 0.31 225.066223 1.109 225.087997 0.172 225.113861 10.942 226.097946 0.326 233.058533 0.391 233.082703 3.522 234.066757 7.998 235.074524 0.907 250.084976 0.992 251.092926 100.0 251.154083 0.727 251.17276 0.273 252.077164 2.617 376.0448 0.282 376.157043 42.736 END IONS BEGIN IONS TITLE=CCMSLIB00010147385 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147385 SCANS=17661 79.054161 1.259 93.057442 0.379 106.065247 5.05 109.045067 0.456 111.048004 6.524 124.055748 0.58 126.071449 14.589 132.05574 0.934 133.063828 0.605 154.065216 1.081 156.081085 0.783 166.065384 2.252 167.073257 3.714 168.08107 0.608 173.52626 0.561 178.065613 1.78 179.060867 1.973 180.081253 3.565 181.07637 7.892 181.08934 1.381 182.06041 10.01 182.083786 1.052 183.092102 1.826 191.060715 8.499 192.068558 14.37 194.084793 0.597 195.092239 1.05 196.076096 1.023 197.071289 1.842 198.103088 0.574 205.07724 0.408 206.071426 9.767 207.055771 20.497 207.078552 1.774 208.063904 0.815 208.087402 6.098 209.07132 12.357 209.095108 7.403 210.079285 2.012 221.071472 0.981 222.089691 1.159 223.097305 2.071 224.082352 4.564 224.105774 0.689 225.066223 2.467 225.114075 11.952 226.098083 0.726 233.058533 0.87 233.082748 7.833 234.066818 17.785999 235.074524 2.016 250.085251 2.207 251.09317 100.0 252.077301 5.82 END IONS BEGIN IONS TITLE=CCMSLIB00010147386 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147386 SCANS=17662 41.794048 2.194 41.796307 1.586 126.071327 6.8 173.522232 0.591 223.099365 0.429 225.113815 3.048 251.093033 52.497002 376.0448 0.66 376.157074 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147387 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147387 SCANS=17663 62.771038 0.205 62.77507 0.18 106.065086 0.985 111.047836 1.043 126.071327 11.371 126.082672 0.188 166.064728 0.176 173.520508 0.249 173.529419 0.195 178.065903 0.162 180.08078 0.302 181.075806 0.746 181.090012 0.259 182.060318 0.48 183.091431 0.274 191.060455 0.645 192.068237 0.984 206.071182 0.881 207.055511 1.373 208.064987 0.181 208.087189 1.573 209.071136 1.526 209.094986 0.801 223.097687 2.119 224.082581 0.314 224.105896 0.165 225.087997 0.172 225.113754 10.942 226.097778 0.257 233.082565 1.261 234.066559 2.923 250.08429 0.402 251.092789 100.0 251.154083 0.727 251.17276 0.273 252.076935 1.643 376.156464 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010147388 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147388 SCANS=17664 79.054161 1.259 93.057442 0.379 106.065247 5.05 109.045067 0.456 111.048004 6.524 124.055748 0.58 126.071472 14.589 132.05574 0.934 133.063828 0.605 154.065216 1.081 156.081085 0.783 166.065384 2.252 167.073257 3.714 168.08107 0.608 178.065613 1.78 179.060867 1.973 180.081253 3.565 181.07637 7.892 181.08934 1.381 182.060425 10.01 182.083786 1.052 183.092102 1.826 191.060715 8.499 192.068573 14.37 194.084793 0.597 195.092239 1.05 196.076096 1.023 197.071289 1.842 198.103088 0.574 205.07724 0.408 206.071426 9.767 207.055771 20.497 207.078552 1.774 208.063904 0.815 208.087402 6.098 209.07132 12.357 209.095108 7.403 210.079285 2.012 221.071472 0.981 222.089691 1.159 223.097305 2.071 224.082352 4.564 224.105774 0.689 225.066223 2.467 225.114075 11.952 226.098083 0.726 233.058533 0.87 233.082748 7.833 234.066818 17.785999 235.074524 2.016 250.085251 2.207 251.09317 100.0 252.077301 5.82 END IONS BEGIN IONS TITLE=CCMSLIB00010147389 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147389 SCANS=17665 41.794048 2.194 41.796307 1.586 126.07135 6.8 223.099365 0.429 225.113815 3.048 251.093018 52.497002 376.0448 0.66 376.157013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147390 PEPMASS=376.157 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=MCE-DRUG NAME=Linifanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147390 SCANS=17666 62.771038 0.205 62.77507 0.18 106.065086 0.985 111.047836 1.043 126.071335 11.371 126.082672 0.188 166.064728 0.176 173.520508 0.249 178.065903 0.162 180.08078 0.302 181.075806 0.746 181.090012 0.259 182.060318 0.48 183.091431 0.274 191.060455 0.645 192.068237 0.984 206.071182 0.881 207.055511 1.373 208.064987 0.181 208.087189 1.573 209.071136 1.526 209.094986 0.801 223.097687 2.119 224.082581 0.314 224.105896 0.165 225.087997 0.172 225.113754 10.942 226.097778 0.257 233.082565 1.261 234.066559 2.923 250.08429 0.402 251.092789 100.0 251.154083 0.727 251.17276 0.273 252.076935 1.643 376.156464 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010147391 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147391 SCANS=17667 42.033722 3.892 44.049351 2.293 55.054016 2.275 56.049297 1.152 58.064873 100.0 58.068275 2.648 58.071636 1.009 65.038239 2.778 68.049164 5.46 72.080482 1.331 82.064781 6.34 83.072662 2.34 84.08046 28.878 91.053856 6.382 98.096115 31.530001 116.106804 1.144 117.056915 1.162 118.064781 9.333 130.064941 1.864 144.080612 1.076 149.708115 0.607 149.711227 1.225 149.714249 1.43 149.717804 2.441 149.720062 2.001 149.722595 1.015 168.08078 1.036 173.516586 0.7 173.51976 0.914 173.52243 1.114 173.524628 0.982 173.526688 1.135 173.529251 0.845 191.073181 1.262 192.080597 1.793 194.060104 1.823 203.072632 0.966 207.091522 1.023 216.080887 2.53 217.088562 7.894 218.096313 4.126 220.0755 0.856 223.049774 0.855 229.075775 0.664 238.06514 1.167 240.079941 0.815 242.084427 0.961 243.092255 0.929 246.09111 2.654 249.066391 1.005 262.065033 0.842 263.081238 3.321 264.080444 1.476 265.078156 1.724 266.084534 2.377 267.077911 0.787 267.092285 1.287 268.099854 1.526 269.107452 1.031 279.091278 0.747 281.092072 0.875 282.11618 1.194 283.123413 2.076 289.0784 0.62 289.097717 11.641 290.082581 0.76 290.085876 1.338 291.093811 1.585 292.099823 2.564 293.107361 2.669 295.123535 1.069 305.094025 0.995 307.123291 1.822 308.130585 1.027 309.138794 1.124 313.133301 0.892 335.154785 1.388 338.092621 1.384 341.128326 0.822 353.165466 1.472 378.123352 0.657 379.138123 0.642 380.140198 0.692 384.134338 1.323 398.149506 0.973 424.166077 1.665 469.222992 20.917 END IONS BEGIN IONS TITLE=CCMSLIB00010147392 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147392 SCANS=17668 42.03373 3.892 44.049324 1.507 55.05405 1.19 56.049339 0.692 58.064873 100.0 58.068275 2.648 58.071636 1.009 68.049133 1.57 72.080482 1.331 82.064796 6.34 83.072708 1.994 84.08046 28.878 91.053772 0.802 98.096123 18.767 116.106804 1.144 118.06485 3.311 130.064941 1.864 144.080612 1.076 149.719971 1.29 168.08078 1.036 173.524628 0.982 173.52803 1.006 173.529251 0.845 194.060104 1.823 207.091522 1.023 220.0755 0.856 223.049774 0.855 246.091766 0.893 249.066391 1.005 263.081635 1.697 267.077911 0.787 268.100403 1.255 269.107025 0.984 281.092072 0.875 282.11618 1.194 283.123413 2.076 289.097656 6.074 293.106995 0.74 295.124176 1.069 305.094025 0.995 307.123291 1.822 308.130585 1.027 309.138794 1.124 313.133301 0.892 335.154785 1.388 338.092621 1.384 341.128326 0.822 353.165466 1.472 378.123352 0.657 379.138123 0.642 380.140198 0.692 384.134338 1.323 398.149506 0.973 424.166077 1.665 469.222992 20.917 END IONS BEGIN IONS TITLE=CCMSLIB00010147393 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147393 SCANS=17669 42.033726 3.892 44.049324 1.507 55.05405 1.19 56.049339 0.692 58.06488 100.0 58.068279 2.568 58.071644 0.953 68.049133 1.57 72.080482 1.331 82.064796 6.34 83.072708 1.994 84.080452 21.594 91.053772 0.802 98.096138 18.767 116.106583 1.144 118.064896 3.311 130.06485 1.864 144.080566 1.076 168.08078 1.036 173.527115 1.006 194.060043 1.823 207.091766 1.023 220.0755 0.856 223.049774 0.855 246.091766 0.893 249.066391 1.005 263.08197 0.879 268.100403 1.255 269.107025 0.984 282.11618 1.194 283.123566 2.076 289.097809 2.886 293.106995 0.74 295.124176 1.069 307.123413 1.822 308.130585 1.027 309.139191 1.046 313.133301 0.892 338.092621 1.384 341.128387 0.822 END IONS BEGIN IONS TITLE=CCMSLIB00010147394 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147394 SCANS=17670 58.064758 29.506001 84.080261 4.897 149.719971 6.166 173.529007 4.534 424.164551 3.941 469.222748 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147395 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147395 SCANS=17671 42.033737 1.985 58.064873 100.0 58.068272 2.751 58.071629 1.048 82.064796 5.603 84.080475 29.997999 98.096107 13.478 116.107185 0.704 118.064796 3.363 130.065109 0.998 144.080688 0.846 173.524628 1.02 173.529251 0.877 194.060196 1.035 207.091156 0.689 263.081482 1.763 267.077911 0.817 281.092072 0.909 283.123016 0.75 289.097565 6.31 305.094025 1.034 307.123108 1.326 309.138397 1.168 335.154785 1.442 341.128235 0.695 353.165466 1.529 378.123352 0.682 379.138123 0.667 380.140198 0.719 384.134338 1.374 398.149506 1.011 424.16684 1.73 469.223816 6.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147396 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147396 SCANS=17672 42.033726 3.892 44.049324 1.507 55.05405 1.19 56.049339 0.692 58.064877 100.0 58.068279 2.568 58.069988 2.321 58.071644 0.953 68.049133 1.57 72.080482 1.331 82.064796 6.34 83.072708 1.994 84.08046 21.594 91.053772 0.802 98.09613 18.767 116.106583 1.144 118.064896 3.311 130.06485 1.864 144.080566 1.076 168.08078 1.036 173.527115 1.006 194.060043 1.823 207.091766 1.023 220.0755 0.856 223.049774 0.855 246.091766 0.893 249.066391 1.005 263.08197 0.879 268.100403 1.255 269.107025 0.984 282.11618 1.194 283.123566 2.076 289.097809 2.886 293.106995 0.74 295.124176 1.069 307.123413 1.822 308.130585 1.027 309.139191 1.046 313.133301 0.892 338.092621 1.384 341.128387 0.822 END IONS BEGIN IONS TITLE=CCMSLIB00010147397 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147397 SCANS=17673 58.064758 29.506001 84.080261 4.897 424.164551 3.941 469.222656 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147398 PEPMASS=469.223 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=MCE-DRUG NAME=Ruboxistaurin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 INCHIAUX=ZCBUQCWBWNUWSU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147398 SCANS=17674 42.033737 1.985 58.064873 100.0 58.068272 2.751 58.069969 2.155 58.071629 1.048 82.064796 5.603 84.080475 29.997999 98.096107 13.478 116.107185 0.704 118.064796 3.363 130.065109 0.998 144.080688 0.846 173.524628 1.02 194.060196 1.035 207.091156 0.689 263.081482 1.763 267.077911 0.817 281.092072 0.909 283.123016 0.75 289.097565 6.31 305.094025 1.034 307.123108 1.326 309.138397 1.168 335.154785 1.442 341.128235 0.695 353.165466 1.529 378.123352 0.682 379.138123 0.667 380.140198 0.719 384.134338 1.374 398.149506 1.011 424.16684 1.73 469.223816 6.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147399 PEPMASS=325.043 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=MCE-DRUG NAME=Uridine 5'-monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147399 SCANS=17675 41.038639 27.981001 50.01519 0.885 51.022961 3.353 61.01054 1.771 67.017776 1.589 69.033409 29.83 79.020981 2.767 97.028259 100.0 97.035156 1.849 113.034393 5.992 149.045654 2.079 173.517517 1.781 173.5215 2.266 173.528244 2.199 227.066635 1.685 END IONS BEGIN IONS TITLE=CCMSLIB00010147400 PEPMASS=325.043 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=MCE-DRUG NAME=Uridine 5'-monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147400 SCANS=17676 41.038635 1.983 61.01054 1.771 69.03331 10.701 79.020981 2.767 97.028198 100.0 97.035156 1.849 113.034393 5.992 149.045654 2.079 173.517517 1.781 173.5215 2.266 173.528244 2.199 227.066635 1.685 END IONS BEGIN IONS TITLE=CCMSLIB00010147401 PEPMASS=325.043 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=MCE-DRUG NAME=Uridine 5'-monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147401 SCANS=17677 41.038635 3.645 61.01054 3.256 69.03331 19.67 79.021065 3.536 97.028229 100.0 113.034378 11.014 173.517517 3.274 END IONS BEGIN IONS TITLE=CCMSLIB00010147402 PEPMASS=325.043 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=MCE-DRUG NAME=Uridine 5'-monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147402 SCANS=17678 79.020905 2.828 97.028191 100.0 97.035118 1.828 113.034302 2.361 149.045593 1.924 173.528244 2.247 227.066635 1.722 END IONS BEGIN IONS TITLE=CCMSLIB00010147403 PEPMASS=325.043 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=MCE-DRUG NAME=Uridine 5'-monophosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147403 SCANS=17679 79.021019 1.757 97.028183 100.0 97.035187 1.849 113.034462 3.751 149.0457 2.079 173.5215 2.266 END IONS BEGIN IONS TITLE=CCMSLIB00010147404 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147404 SCANS=17680 42.571022 1.19 42.573383 1.607 82.064781 3.596 88.039139 0.96 93.057228 0.506 126.054703 1.258 149.703613 0.613 149.709137 1.178 149.712845 3.021 149.715927 2.895 149.718262 0.697 149.723373 1.195 149.729782 0.676 154.086151 1.362 173.519257 1.09 173.521515 0.527 173.523911 1.735 173.526382 0.942 189.070023 3.128 192.081146 0.41 193.088394 1.176 199.031174 0.407 202.077942 1.398 203.085846 0.633 204.080994 1.109 213.070129 1.323 214.041992 6.568 214.065384 1.221 215.073257 2.148 215.085968 0.598 216.081055 23.24 217.088943 23.311001 218.09668 2.148 219.104919 0.546 226.042297 0.662 226.07785 0.407 227.073349 0.673 228.05777 5.621 228.0811 4.923 229.065506 5.26 229.088928 4.849 230.096786 22.393 231.104599 16.181999 232.112473 6.414 233.120255 2.471 238.042145 1.228 238.065323 1.408 239.07312 0.785 240.081039 5.699 241.088852 23.511 242.09668 23.745001 243.104523 41.576 244.112366 14.138 245.120117 17.219 246.128006 6.585 247.135864 2.748 248.094818 1.521 249.046829 0.528 250.041992 3.969 251.049881 23.162001 251.073257 0.931 252.049759 0.452 252.057678 55.879002 252.080948 1.671 253.065536 7.717 253.088684 0.969 254.096741 2.275 256.112396 7.424 257.120087 2.877 258.128021 50.674 259.11972 0.713 259.129669 0.839 259.135864 100.0 260.143372 0.608 262.042114 0.578 264.057709 4.279 265.065552 4.168 266.073456 53.16 267.081329 75.530998 267.098419 0.434 268.089203 2.089 270.055634 2.126 277.066223 0.868 278.0737 3.526 279.081482 13.366 280.089233 28.832001 281.097198 20.305 282.105011 10.35 283.063873 1.295 290.073364 0.545 292.089478 5.068 294.104858 41.775002 302.141998 2.617 311.132568 0.904 322.087311 2.035 337.063202 0.93 337.110504 32.161999 339.162842 2.206 383.152435 72.990997 END IONS BEGIN IONS TITLE=CCMSLIB00010147405 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147405 SCANS=17681 42.571022 1.63 42.573383 2.202 82.064781 4.927 88.039139 1.316 126.054703 1.724 149.712173 4.139 149.715088 1.166 154.086151 1.866 173.519257 1.494 173.525208 1.937 193.088303 1.612 214.041992 8.999 218.096222 1.225 228.057831 7.701 229.065506 7.206 230.097183 1.279 231.10466 7.702 232.112488 4.683 233.120102 2.118 243.104553 5.591 244.112564 7.781 245.120163 3.754 246.128098 9.022 247.136017 3.765 248.094818 2.083 252.057755 12.507 253.065582 10.572 256.112793 1.444 257.119995 2.185 258.128021 29.916 259.135864 52.487 265.065613 1.623 266.073669 35.646999 267.081543 82.251999 268.089325 2.348 270.055634 2.913 277.0672 1.189 278.074036 4.776 279.081573 18.312 280.089447 28.830999 281.097351 27.818001 282.105194 14.179 283.063873 1.774 292.089661 6.943 294.105103 26.938 302.141998 3.585 311.132568 1.238 322.087311 2.788 337.063202 1.274 337.110657 44.063 339.162842 3.022 383.152435 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147406 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147406 SCANS=17682 82.06472 5.99 88.039238 1.581 126.054596 2.096 173.524307 2.338 193.088303 1.96 214.041992 10.941 218.096222 1.49 228.057861 9.362 229.065445 8.761 230.097183 1.555 231.10466 9.364 232.112488 5.694 233.120102 2.575 243.104584 6.797 244.112564 9.459 245.120163 4.564 246.128143 10.969 247.135864 4.577 248.094345 2.114 252.057755 15.205 253.065506 12.854 256.112793 1.756 257.119995 2.657 258.128082 36.370998 259.135895 63.813 265.065613 1.973 266.073639 43.339001 267.081512 100.0 268.08905 1.986 270.055542 2.045 277.0672 1.445 278.074036 5.807 279.081604 22.263 280.089417 35.051998 281.097351 29.735001 282.105164 11.699 283.064606 1.545 292.089691 8.441 294.105042 13.317 302.142761 1.548 322.088135 2.158 337.111511 5.124 END IONS BEGIN IONS TITLE=CCMSLIB00010147407 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147407 SCANS=17683 42.571022 1.63 42.573383 2.202 149.712173 4.139 149.715088 1.166 173.519257 1.494 173.525482 1.866 337.110229 21.950001 383.152405 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147408 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147408 SCANS=17684 82.064995 2.143 88.039047 1.915 126.054817 2.372 154.086151 2.715 173.525833 2.818 214.041962 3.3 228.057785 7.679 229.065598 7.69 243.104446 1.996 246.127945 3.919 247.136414 2.048 248.0952 3.031 253.065781 6.635 258.127808 16.556 259.135864 72.157997 266.073761 15.797 267.081543 100.0 268.089539 3.416 270.055695 4.238 279.081543 13.515 280.089478 13.657 281.097321 40.476002 282.105225 20.631001 283.063354 2.582 292.0896 6.789 294.105133 39.195 302.141724 5.216 311.132568 1.802 322.086792 4.056 337.063202 1.853 337.110779 64.112999 339.162842 4.397 383.153687 3.374 END IONS BEGIN IONS TITLE=CCMSLIB00010147409 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147409 SCANS=17685 82.06472 5.99 88.039238 1.581 126.054596 2.096 173.524902 2.31 193.088303 1.96 214.041992 10.941 218.096222 1.49 228.057861 9.362 229.065445 8.761 230.097183 1.555 231.10466 9.364 232.112488 5.694 233.120102 2.575 243.104584 6.797 244.112564 9.459 245.120163 4.564 246.128143 10.969 247.135864 4.577 248.094345 2.114 252.057785 15.205 253.065506 12.854 256.112793 1.756 257.119995 2.657 258.128021 36.370998 259.135834 63.813 265.065613 1.973 266.073608 43.339001 267.081482 100.0 268.08905 1.986 270.055542 2.045 277.0672 1.445 278.074036 5.807 279.081573 22.263 280.089417 35.051998 281.097321 29.735001 282.105194 11.699 283.064606 1.545 292.089691 8.441 294.105164 13.317 302.142761 1.548 322.088135 2.158 337.111511 5.124 END IONS BEGIN IONS TITLE=CCMSLIB00010147410 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147410 SCANS=17686 42.571022 1.63 42.573383 2.202 149.712173 4.139 173.525482 1.866 337.110168 21.950001 383.152283 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147411 PEPMASS=383.152 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=MCE-DRUG NAME=loratadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147411 SCANS=17687 82.064995 2.143 88.039047 1.915 126.054817 2.372 154.086151 2.715 214.041962 3.3 228.057785 7.679 229.065598 7.69 243.104446 1.996 246.127945 3.919 247.136414 2.048 248.0952 3.031 253.065781 6.635 258.127991 16.556 259.135864 72.157997 266.073669 15.797 267.081512 100.0 268.089539 3.416 270.055695 4.238 279.081604 13.515 280.089478 13.657 281.09729 40.476002 282.105133 20.631001 283.063354 2.582 292.0896 6.789 294.105103 39.195 302.141724 5.216 311.132568 1.802 322.086792 4.056 337.063202 1.853 337.110748 64.112999 339.162842 4.397 383.153687 3.374 END IONS BEGIN IONS TITLE=CCMSLIB00010147412 PEPMASS=488.158 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=MCE-DRUG NAME=Zoliflodacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1 INCHIAUX=ZSWMIFNWDQEXDT-ZESJGQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147412 SCANS=17688 45.033424 22.702 56.04945 27.731001 57.06974 19.128 58.06506 43.759998 89.059509 22.289 98.023834 18.697001 102.054817 47.057999 149.710251 17.691999 149.715775 48.299999 149.718124 13.887 149.725983 17.025 150.034851 23.287001 152.037842 9.275 173.523834 37.518002 173.53125 18.618999 176.051575 19.795 176.062103 10.09 178.041351 18.739 189.046173 23.030001 203.061569 35.036999 204.056442 21.07 217.077469 22.319 232.051971 20.089001 232.088089 23.436001 262.09903 77.763 275.057587 18.693001 302.095032 23.825001 304.145111 24.518999 348.136139 31.332001 488.15918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147413 PEPMASS=488.158 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=MCE-DRUG NAME=Zoliflodacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1 INCHIAUX=ZSWMIFNWDQEXDT-ZESJGQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147413 SCANS=17689 45.033424 22.702 56.04945 27.731001 57.06974 19.128 58.064991 43.759998 89.059509 22.289 98.023834 18.697001 102.054726 47.057999 150.034851 23.287001 173.52359 37.518002 173.53125 18.618999 176.051575 19.795 189.046173 23.030001 203.061569 35.036999 204.056442 21.07 217.077469 22.319 232.051971 20.089001 232.088089 23.436001 262.099213 41.27 275.057587 18.693001 302.095032 23.825001 304.145111 24.518999 348.136139 31.332001 488.15918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147414 PEPMASS=488.158 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=MCE-DRUG NAME=Zoliflodacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1 INCHIAUX=ZSWMIFNWDQEXDT-ZESJGQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147414 SCANS=17690 45.033424 51.880001 56.04945 63.370998 57.069702 42.694 58.065022 100.0 98.023834 42.727001 102.054649 52.228001 150.034851 53.216 173.53125 42.549 189.046173 52.627998 203.061569 80.067001 204.056442 48.147999 217.077484 51.005001 232.051971 45.908001 232.088089 53.555 262.099365 65.333 275.057587 42.717999 END IONS BEGIN IONS TITLE=CCMSLIB00010147415 PEPMASS=488.158 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=MCE-DRUG NAME=Zoliflodacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1 INCHIAUX=ZSWMIFNWDQEXDT-ZESJGQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147415 SCANS=17691 173.523056 37.518002 348.136139 31.332001 488.15918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147416 PEPMASS=488.158 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=MCE-DRUG NAME=Zoliflodacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1 INCHIAUX=ZSWMIFNWDQEXDT-ZESJGQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147416 SCANS=17692 57.069775 40.646999 58.064957 78.567001 89.059509 47.363998 102.054764 100.0 173.5242 69.286003 176.051575 42.063999 217.077438 41.395 262.099121 87.699997 302.095032 50.627998 304.145111 52.103001 END IONS BEGIN IONS TITLE=CCMSLIB00010147417 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147417 SCANS=17693 44.979416 7.911 46.995068 2.801 56.979378 49.619999 58.065071 28.455999 67.054222 0.395 68.049461 0.474 70.065048 100.0 70.067337 1.171 74.989929 1.44 83.990211 0.442 95.085457 2.603 111.985168 44.667 111.987213 0.633 111.996429 7.64 112.111977 6.222 123.024063 1.808 129.995697 22.282 140.10701 2.029 149.706039 0.713 149.714844 1.805 149.717194 1.779 149.722351 0.883 149.728745 0.627 173.514923 0.78 173.517105 0.825 173.51944 1.445 173.523315 1.564 173.526138 1.16 173.528244 1.281 173.531174 0.956 173.533554 0.9 197.164871 6.171 208.022949 31.344 225.159973 5.073 277.081116 26.327 501.231445 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010147418 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147418 SCANS=17694 58.064926 89.139999 70.06488 100.0 95.085327 6.398 111.985039 5.218 112.1119 23.034 129.995544 32.926998 173.514923 2.889 173.517105 3.056 173.51944 5.35 173.528534 4.743 173.531174 3.539 173.533554 3.333 197.164795 22.843 208.023056 11.732 225.159973 18.778999 277.081116 97.461998 501.231445 3.149 END IONS BEGIN IONS TITLE=CCMSLIB00010147419 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147419 SCANS=17695 58.06501 26.518999 70.064941 100.0 173.514923 9.387 173.533554 10.829 197.165085 32.528999 208.023087 17.766001 277.081268 13.884 END IONS BEGIN IONS TITLE=CCMSLIB00010147420 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147420 SCANS=17696 58.064934 89.139999 70.064903 100.0 95.085327 6.398 111.985039 5.218 112.1119 23.034 129.995544 32.926998 173.517105 3.056 173.527771 4.743 208.023026 11.732 END IONS BEGIN IONS TITLE=CCMSLIB00010147421 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147421 SCANS=17697 58.064835 6.911 70.064819 23.457001 173.529327 4.72 197.164688 9.881 208.023254 3.128 225.159988 19.268 277.081055 100.0 501.231445 3.231 END IONS BEGIN IONS TITLE=CCMSLIB00010147422 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147422 SCANS=17698 58.064877 18.489 70.064827 71.178001 173.51944 7.226 173.531174 4.78 197.164703 30.85 208.022995 7.952 225.159958 21.591999 277.081177 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147423 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147423 SCANS=17699 58.064934 89.139999 70.064896 100.0 95.085327 6.398 111.985039 5.218 112.111877 23.034 129.995544 32.926998 173.517105 3.056 208.023026 11.732 END IONS BEGIN IONS TITLE=CCMSLIB00010147424 PEPMASS=501.233 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=MCE-DRUG NAME=LCL161 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 INCHIAUX=UFPFGVNKHCLJJO-SSKFGXFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147424 SCANS=17700 58.064846 18.489 70.064804 71.178001 173.51944 7.226 197.164612 30.85 208.022995 7.952 225.159836 21.591999 277.081085 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147425 PEPMASS=521.197 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=MCE-DRUG NAME=Omidenepag isopropyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147425 SCANS=17701 41.026073 0.158 50.015148 0.78 51.022964 8.574 52.018223 8.421 52.030788 0.205 53.038616 0.785 62.015106 0.076 63.022923 0.449 64.030739 0.222 65.038582 0.308 66.046394 0.341 74.01506 0.45 75.022903 0.193 76.030724 0.825 77.038551 10.1 77.040909 0.098 78.033821 0.165 78.046387 0.446 79.029045 0.063 79.054207 0.781 80.049477 0.071 81.033386 0.058 86.015053 0.045 87.022949 0.115 88.030899 0.049 89.038567 11.654 89.041023 0.128 90.046394 18.152 90.04969 0.189 91.041626 0.052 91.054214 0.328 95.049126 10.717 95.052429 0.109 96.044319 0.099 98.015068 0.078 100.030754 0.049 101.03862 0.115 102.033714 0.045 102.046387 2.718 103.054192 17.330999 103.057457 0.228 103.05938 0.064 104.049446 1.015 105.044724 1.847 106.065132 2.163 114.033882 0.108 115.041634 0.339 115.054268 0.229 116.049515 0.359 117.057289 1.344 117.069862 0.13 119.049217 0.136 122.036163 0.092 126.046387 0.327 127.054276 1.943 128.04953 0.424 128.062057 15.796 128.064255 0.232 128.066544 0.114 129.044769 0.177 129.057312 0.323 129.069901 0.858 130.059357 0.138 130.065155 21.591 130.070847 0.196 131.060394 0.085 133.052292 0.085 140.0495 0.129 142.052582 1.28 145.06485 3.461 145.068222 0.054 146.06012 0.178 149.715576 0.138 149.721634 0.115 155.060455 1.809 156.068268 0.92 157.045349 0.358 157.051117 0.049 157.059677 0.099 157.064133 0.104 157.066162 0.162 157.068405 0.602 157.07608 100.0 157.083725 0.652 157.085922 0.271 157.088211 0.131 157.106812 0.385 157.115524 0.187 173.51799 0.164 173.525284 0.185 521.199768 0.484 END IONS BEGIN IONS TITLE=CCMSLIB00010147426 PEPMASS=521.197 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=MCE-DRUG NAME=Omidenepag isopropyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147426 SCANS=17702 89.038673 0.171 90.046387 0.364 95.04882 0.368 103.054077 2.065 117.057091 0.22 127.05426 0.568 128.061966 6.18 129.069824 1.081 130.065125 5.402 142.052338 0.321 145.064865 1.415 149.721634 0.187 155.060486 0.924 156.068298 0.228 157.045349 0.582 157.076096 100.0 157.106812 0.627 157.115524 0.304 173.51799 0.267 173.525284 0.3 521.199768 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010147427 PEPMASS=521.197 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=MCE-DRUG NAME=Omidenepag isopropyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147427 SCANS=17703 89.038673 0.222 90.046387 0.473 95.04882 0.479 103.054077 2.685 117.057091 0.286 127.05426 0.739 128.061966 8.038 129.069824 1.406 130.065125 7.027 142.052338 0.417 145.064865 1.84 155.060486 1.202 156.068298 0.296 157.045364 0.59 157.076111 100.0 157.106903 0.635 157.115585 0.331 173.516724 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010147428 PEPMASS=521.197 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=MCE-DRUG NAME=Omidenepag isopropyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147428 SCANS=17704 157.045334 0.582 157.07608 100.0 157.106827 0.627 157.115463 0.304 173.525284 0.3 END IONS BEGIN IONS TITLE=CCMSLIB00010147429 PEPMASS=521.197 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=MCE-DRUG NAME=Omidenepag isopropyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147429 SCANS=17705 149.721634 0.247 157.076096 100.0 157.106689 0.624 173.518707 0.351 521.199768 1.036 END IONS BEGIN IONS TITLE=CCMSLIB00010147430 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Niaprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147430 SCANS=17706 42.033916 0.537 44.049553 0.08 44.276051 0.2 49.007446 0.058 50.015179 4.971 51.022991 54.955002 51.02565 0.116 52.018253 0.828 53.038628 0.087 55.05423 0.953 70.06498 0.586 78.028549 0.093 78.033836 67.779999 78.036041 1.015 78.038864 0.157 78.042648 0.055 79.041641 0.438 80.049461 0.216 91.05423 0.094 96.036972 0.068 96.044388 4.089 105.044777 0.977 106.013649 0.051 106.020805 0.078 106.024704 0.487 106.028687 100.0 106.032112 1.223 106.035347 0.848 106.041191 0.696 106.045097 0.496 106.050102 0.188 106.052673 0.054 106.054909 0.139 108.044579 0.067 113.039719 0.092 119.06044 0.823 122.040108 0.167 123.035294 0.087 123.055145 0.899 134.047546 0.167 136.055801 0.111 138.071442 0.46 149.06395 0.103 149.070984 17.195 149.077988 0.155 149.713898 0.107 149.715851 0.197 150.071365 0.357 173.524826 0.16 173.531158 0.122 177.066132 0.336 177.08783 0.077 177.090591 0.163 177.093216 0.487 177.102386 81.579002 177.111496 0.614 177.11412 0.201 177.116562 0.123 177.125336 0.064 177.138931 0.346 178.090179 0.128 179.118332 0.13 181.11377 1.011 193.113922 0.479 357.208282 10.86 END IONS BEGIN IONS TITLE=CCMSLIB00010147431 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Niaprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147431 SCANS=17707 44.276665 0.201 51.022961 0.428 55.054092 0.563 70.064873 1.09 78.033615 4.468 96.044151 1.798 106.028519 100.0 106.035995 1.577 106.041298 1.295 106.045097 0.922 106.050102 0.35 106.054909 0.258 123.055061 1.672 138.071198 0.244 149.070999 13.982 150.071274 0.664 173.531158 0.227 177.066132 0.625 177.102493 98.389999 177.138931 0.643 178.090057 0.238 179.118332 0.241 181.113739 0.637 193.114014 0.717 357.208282 20.207001 END IONS BEGIN IONS TITLE=CCMSLIB00010147432 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Niaprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147432 SCANS=17708 51.022961 0.428 55.054092 0.563 70.064873 1.09 78.033615 4.468 96.044151 1.798 106.028488 100.0 106.035995 1.577 106.041298 1.295 106.045097 0.922 106.050102 0.35 106.054909 0.258 123.055061 1.672 138.071198 0.244 149.070923 13.982 150.071274 0.664 173.531158 0.227 177.102478 13.442 178.090057 0.238 193.114288 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010147433 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Niaprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147433 SCANS=17709 44.276665 0.204 106.028938 6.67 149.071121 8.953 177.066132 0.636 177.102524 100.0 177.139297 0.653 179.118332 0.245 181.113846 0.648 193.113892 0.729 357.20871 5.145 END IONS BEGIN IONS TITLE=CCMSLIB00010147434 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Niaprazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147434 SCANS=17710 106.029167 1.274 149.071106 1.906 177.102402 100.0 177.137985 0.576 181.11351 0.678 357.208191 47.240002 END IONS BEGIN IONS TITLE=CCMSLIB00010147435 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147435 SCANS=17711 41.026085 0.769 42.033909 0.439 43.017937 1.829 43.513317 0.183 44.049545 2.297 48.267563 0.231 51.004139 5.696 51.022995 2.625 54.033833 0.337 55.029114 10.611 55.054298 0.515 56.049515 46.317001 56.052589 0.319 57.013538 10.829 59.029213 0.149 62.015121 0.272 63.022945 3.35 67.054169 0.862 68.994652 0.702 75.004074 3.973 77.01973 3.105 77.038574 1.993 79.021187 0.868 81.013519 4.219 83.023926 0.309 83.029144 1.126 87.022949 3.739 91.010246 5.067 95.049141 1.884 96.019249 2.833 96.03698 0.482 97.044861 0.295 97.101189 0.341 101.019745 16.771 101.021812 0.153 102.015038 0.417 104.049423 0.165 105.044746 0.331 107.029175 11.663 107.085571 0.3 109.101204 0.764 114.029839 1.238 116.025513 1.397 117.013603 0.372 118.021149 0.329 125.019768 0.979 125.096191 0.411 126.027596 1.22 127.029762 0.438 127.032669 0.165 127.035362 87.667 127.03743 1.593 127.03997 0.897 127.043121 0.297 134.0401 4.08 135.024017 0.218 135.047882 0.324 136.031769 0.421 137.019806 2.814 137.03215 0.956 138.027405 7.613 145.026047 3.542 149.710022 0.348 149.713745 0.565 149.716415 0.938 149.72467 0.253 149.7267 0.221 150.02742 0.278 151.035507 2.33 152.050598 1.581 153.038559 3.241 153.979767 1.587 154.046295 24.198 154.05011 0.146 154.053696 0.184 155.030334 0.351 155.106461 0.375 157.025986 2.086 165.026047 1.35 165.038376 0.548 167.973984 0.296 168.03804 10.989 169.026077 0.191 171.041748 4.695 172.133804 0.479 173.117538 0.614 173.521179 0.414 173.522827 0.468 173.526199 0.479 174.038818 0.149 174.04126 0.227 174.043808 0.663 174.052704 100.0 174.061584 0.751 174.064026 0.212 174.08754 0.327 176.043137 0.578 193.056351 0.303 193.059265 0.609 193.061508 0.523 193.069733 94.207001 193.078033 0.448 193.080109 0.652 193.085129 0.41 217.034943 0.301 235.024734 0.376 235.066589 0.464 235.080505 63.047001 235.091553 0.272 235.094421 0.384 237.059723 0.356 306.977448 0.353 391.099335 0.774 408.126251 5.733 END IONS BEGIN IONS TITLE=CCMSLIB00010147436 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147436 SCANS=17712 43.017941 3.604 44.049519 1.792 55.054298 1.071 56.049511 37.372002 56.052818 0.663 67.054169 1.791 79.021187 1.805 83.023926 0.643 97.101189 0.709 107.085571 0.624 109.101204 1.588 125.096191 0.854 127.035385 27.212999 134.040146 1.197 137.032059 1.415 138.027405 12.445 145.026169 2.309 151.035492 4.843 152.050522 2.162 153.03891 0.972 153.979767 3.298 154.046234 44.838001 155.106461 0.779 165.038223 1.103 167.973984 0.616 168.038101 5.982 171.041733 9.757 172.133804 0.995 173.117538 1.277 173.521133 0.861 173.527115 0.996 174.052719 99.643997 174.08754 0.679 176.043106 1.201 193.069778 84.760002 193.085129 0.853 217.034943 0.625 235.024734 0.782 235.080612 100.0 237.059723 0.741 306.977448 0.734 391.099335 1.609 408.126251 11.914 END IONS BEGIN IONS TITLE=CCMSLIB00010147437 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147437 SCANS=17713 43.017941 3.617 44.049519 1.798 55.054272 1.074 56.049507 37.506001 56.052818 0.665 67.054214 1.797 79.021164 1.811 83.023926 0.645 109.101128 0.613 127.035385 27.309999 134.040146 1.202 137.032059 1.42 138.027405 12.489 145.026169 2.317 151.035492 4.86 152.050522 2.17 153.03891 0.975 153.979767 3.31 154.046234 44.998001 165.038223 1.107 167.973984 0.618 168.038101 6.004 171.041702 9.792 173.527115 1.0 174.052628 100.0 174.087448 0.681 176.043106 1.205 193.069656 49.765999 193.085129 0.856 217.034943 0.627 235.080475 2.859 END IONS BEGIN IONS TITLE=CCMSLIB00010147438 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147438 SCANS=17714 55.054344 0.648 56.04961 1.697 67.054062 0.733 79.021301 0.771 109.101166 1.598 154.046371 1.0 155.106461 0.784 171.041931 1.926 174.052765 100.0 174.087631 0.594 193.069809 85.280998 235.024734 0.787 235.080582 99.010002 237.059723 0.745 306.977448 0.739 391.098877 1.618 408.125366 1.087 END IONS BEGIN IONS TITLE=CCMSLIB00010147439 PEPMASS=408.125 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=MCE-DRUG NAME=Sitagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 INCHIAUX=MFFMDFFZMYYVKS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147439 SCANS=17715 79.021133 0.739 97.101189 0.709 107.085571 0.624 109.101311 0.951 125.096191 0.854 172.133804 0.995 173.117538 1.277 173.521133 0.861 174.052811 41.817001 193.06987 46.758999 235.080643 100.0 391.099823 1.436 408.126343 11.914 END IONS BEGIN IONS TITLE=CCMSLIB00010147440 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147440 SCANS=17716 51.022972 8.646 55.017853 2.03 56.049519 1.461 58.065128 1.549 67.054237 1.328 70.028717 1.081 74.015106 0.517 75.022911 14.028 76.018272 0.787 77.038551 5.351 91.054222 21.302 95.049133 6.384 98.02359 1.904 101.038582 2.592 102.033829 1.437 103.054298 0.589 104.049667 0.717 105.044777 1.014 105.07 1.484 109.10125 0.609 117.069855 2.344 119.049149 5.301 120.044441 1.021 120.080826 3.106 128.049484 60.907001 128.051788 0.648 128.062103 3.438 129.044724 5.547 129.069916 26.969999 130.039993 1.221 130.065231 0.626 131.085892 1.245 136.11264 1.321 138.127808 12.653 145.065002 0.855 146.056671 0.551 146.060059 100.0 146.062866 1.807 146.066849 0.882 146.096451 6.023 147.080475 1.915 149.707031 1.004 149.713577 1.168 149.715668 3.046 149.721878 1.377 149.728943 0.619 150.127838 7.937 152.062088 0.664 152.143494 16.287001 154.065002 0.763 155.060318 2.71 156.044327 2.286 164.107269 5.969 166.122849 2.083 172.075912 6.54 173.071167 20.330999 173.514679 1.223 173.51796 2.303 173.521393 1.377 173.523361 3.263 173.526428 3.138 173.533386 1.539 174.055145 43.039001 174.091583 0.621 174.12796 0.912 181.076019 0.891 182.059982 1.511 195.149857 1.117 197.071365 2.172 199.086838 10.098 200.070892 7.643 200.081924 0.558 210.065353 1.255 224.082382 2.091 225.066177 65.852997 242.092682 33.500999 242.190552 0.778 243.076813 2.316 244.097229 13.452 252.077057 2.425 261.123322 2.277 266.190643 9.133 270.087616 21.263 311.211975 1.279 367.274323 3.583 416.160522 7.85 433.188599 4.516 570.307068 2.082 671.395264 4.967 END IONS BEGIN IONS TITLE=CCMSLIB00010147441 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147441 SCANS=17717 56.049519 1.793 58.065128 1.901 91.054214 26.15 98.023598 2.337 105.07 1.822 117.069855 2.878 120.080826 3.813 128.049957 7.976 129.069916 33.108002 131.085892 1.529 136.11264 1.622 138.127808 15.532 146.06012 100.0 146.096527 6.308 147.080475 2.351 150.127838 9.743 152.143524 19.993999 155.060287 2.769 164.107269 7.327 166.122849 2.556 172.075928 8.028 173.071213 24.958 173.514679 1.501 173.51796 2.827 173.521973 3.769 173.52742 3.852 173.533386 1.889 174.055191 52.833 182.059982 1.855 195.149857 1.372 197.071671 2.667 199.086838 12.396 200.070892 9.382 210.065353 1.54 224.082596 2.567 225.066315 68.686996 242.092712 41.125999 243.076813 2.843 244.097229 16.514 252.077515 2.459 261.123322 2.796 266.190643 11.211 270.087738 26.101999 311.211975 1.57 367.274323 4.398 416.160522 9.636 433.188599 5.544 570.307068 2.556 671.395264 6.097 END IONS BEGIN IONS TITLE=CCMSLIB00010147442 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147442 SCANS=17718 56.049519 1.793 58.065128 1.901 91.054199 26.15 98.023521 2.337 105.07 1.822 117.069771 2.878 120.080765 3.813 128.049866 7.976 129.069916 33.108002 131.085892 1.529 136.11264 1.622 138.127792 15.532 146.06012 100.0 146.096344 5.547 147.080582 2.351 150.127838 9.743 152.143539 12.61 155.060287 2.769 164.106964 2.346 166.123032 2.556 172.075897 8.028 173.071213 24.958 173.514679 1.501 173.52742 3.852 173.533386 1.889 174.055191 52.833 182.059982 1.855 197.071671 2.667 199.086838 12.396 200.070816 9.382 210.065353 1.54 224.082596 2.567 225.066299 68.686996 242.092682 22.235001 243.076675 1.539 244.097198 12.414 252.077347 2.459 266.190582 10.414 270.087555 6.461 END IONS BEGIN IONS TITLE=CCMSLIB00010147443 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147443 SCANS=17719 173.522156 61.811001 433.190155 34.478001 671.395264 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147444 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147444 SCANS=17720 91.054291 11.522 98.023727 3.485 117.070007 3.558 120.080986 3.393 128.0504 4.173 129.069931 33.244999 138.127838 31.277 146.060181 55.800999 146.09668 15.339 147.080338 4.512 150.127838 16.105 152.143524 48.616001 164.107361 17.816999 166.12262 4.685 172.075989 7.566 173.071213 48.689999 173.51796 6.874 173.521774 8.941 174.055206 57.728001 195.149857 3.335 199.086853 24.097 200.071136 7.588 225.066345 62.841999 242.092728 100.0 243.076889 6.912 244.097244 40.153999 252.077698 5.321 261.123322 6.798 266.190674 27.261 270.087769 63.469002 311.211975 3.818 367.274323 10.694 416.160522 23.431 433.188019 13.48 570.307068 6.216 END IONS BEGIN IONS TITLE=CCMSLIB00010147445 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147445 SCANS=17721 56.049519 1.793 58.065128 1.901 91.054222 26.15 98.023521 2.337 105.07 1.822 117.069771 2.878 120.080765 3.813 128.049866 7.976 129.069946 33.108002 131.085892 1.529 136.11264 1.622 138.127777 15.532 146.06012 100.0 146.096344 5.547 147.080582 2.351 150.127792 9.743 152.143524 12.61 155.060287 2.769 164.106964 2.346 166.123032 2.556 172.075989 8.028 173.071228 24.958 173.52742 3.852 174.055191 52.833 182.059982 1.855 197.071671 2.667 199.086807 12.396 200.070816 9.382 210.065353 1.54 224.082596 2.567 225.066254 68.686996 242.092667 22.235001 243.076675 1.539 244.097229 12.414 252.077347 2.459 266.190735 10.414 270.087555 6.461 END IONS BEGIN IONS TITLE=CCMSLIB00010147446 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147446 SCANS=17722 91.054291 11.522 98.023727 3.485 117.070007 3.558 120.080986 3.393 128.0504 4.173 129.069946 33.244999 138.127884 31.277 146.060181 55.800999 146.09668 15.339 147.080338 4.512 150.127838 16.105 152.143539 48.616001 164.107361 17.816999 166.12262 4.685 172.075989 7.566 173.071274 48.689999 173.51796 6.874 174.055222 57.728001 195.149857 3.335 199.086914 24.097 200.071136 7.588 225.066376 62.841999 242.092712 100.0 243.076889 6.912 244.097244 40.153999 252.077698 5.321 261.123322 6.798 266.190674 27.261 270.087769 63.469002 311.211975 3.818 367.274323 10.694 416.160522 23.431 433.188019 13.48 570.307068 6.216 END IONS BEGIN IONS TITLE=CCMSLIB00010147447 PEPMASS=269.073 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=MCE-DRUG NAME=zardaverine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1 INCHI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) INCHIAUX=HJMQDJPMQIHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147447 SCANS=17723 50.015118 0.684 51.022942 1.109 52.018204 0.377 52.030758 0.424 53.002151 0.593 53.026024 0.44 53.038574 0.458 55.017887 0.334 56.964874 0.549 62.018295 0.785 63.022903 1.056 64.030693 0.153 65.038544 3.806 66.04644 0.178 67.054237 0.652 67.269966 0.284 68.049438 0.219 70.028656 0.394 74.015038 0.239 75.022881 0.225 76.030678 1.22 77.038513 2.139 78.033768 0.914 78.046349 2.687 79.017799 0.142 79.021027 0.675 79.041588 1.714 80.012993 1.391 80.049454 1.108 81.020889 0.406 81.03344 0.183 81.057281 0.138 88.030724 0.217 89.038513 5.236 90.033783 0.398 90.04631 1.664 91.041512 0.174 91.054184 2.182 92.049393 2.196 93.044708 0.185 93.057289 0.13 94.064919 0.408 95.049065 3.337 96.044319 0.753 101.038582 0.185 102.033783 0.186 102.046333 3.425 103.041611 0.792 103.054131 4.709 104.049385 4.93 104.061989 0.846 105.033432 0.143 105.044624 1.055 105.057274 2.614 106.02877 0.551 106.052368 0.175 107.036537 0.487 108.04435 0.832 109.052124 0.242 110.016251 1.304 110.060005 0.358 113.039711 0.959 114.033707 0.193 115.041588 0.334 115.054176 1.934 116.025604 0.285 116.049423 2.949 116.062424 0.314 117.057274 0.489 118.041222 0.52 118.052505 0.169 118.065147 0.464 119.049057 0.29 119.060318 1.581 120.044395 0.335 120.06823 0.223 121.039581 0.211 122.060013 0.903 123.035027 0.386 123.044189 0.283 123.067795 0.418 124.039268 0.296 128.049484 0.652 129.033401 0.699 129.044632 0.53 130.028625 0.189 130.041443 0.777 130.052567 1.518 131.036377 0.169 131.049118 2.58 131.060333 8.186 132.044403 0.833 132.068176 1.846 133.052261 0.756 134.04747 1.425 134.060013 1.144 138.054871 0.323 142.052551 0.607 143.060349 2.558 144.044342 0.142 144.056747 0.485 145.039612 1.633 145.076157 0.961 146.036316 0.17 146.05983 0.558 146.946045 0.626 147.044037 0.678 147.055267 13.221 147.057755 0.233 148.063095 1.1 149.713593 0.2 149.715439 0.553 149.718018 0.211 150.055191 0.416 155.060303 0.345 158.047516 1.663 159.055267 4.398 160.063171 13.439 171.044128 1.101 171.055344 12.555 172.039169 0.184 172.063248 1.482 173.071045 4.652 173.521561 0.289 173.523758 0.327 173.526733 0.142 175.050262 14.433 176.058228 2.56 178.05304 0.495 185.034607 0.149 186.042465 6.788 187.050308 10.393 188.05809 31.479 189.065781 1.733 190.063583 0.642 190.93573 0.357 191.022476 0.389 200.057251 0.305 201.066101 6.095 202.0737 0.645 203.045319 7.182 204.053085 14.483 206.048874 3.14 207.056747 1.985 217.061142 5.451 218.068954 0.547 219.076599 18.962 229.060989 0.797 234.043915 2.184 249.067581 0.836 254.050385 0.658 269.005829 0.713 269.01889 0.556 269.073486 100.0 269.127899 0.57 269.141449 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010147448 PEPMASS=269.073 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=MCE-DRUG NAME=zardaverine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1 INCHI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) INCHIAUX=HJMQDJPMQIHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147448 SCANS=17724 53.002129 0.593 55.017887 0.334 56.964874 0.549 62.018295 0.785 65.038559 0.819 67.054237 0.652 67.269966 0.284 70.028656 0.394 77.038551 0.417 78.046478 0.459 79.021027 0.675 79.041695 0.498 80.012993 1.391 80.049538 0.934 81.020966 0.406 89.038727 0.687 91.05426 0.409 92.048965 0.299 94.064919 0.408 95.049065 2.826 102.046455 1.413 103.04174 0.368 103.054199 1.495 104.049438 0.905 104.062004 0.556 105.044479 0.378 105.057343 1.629 106.028915 0.4 107.036644 0.339 108.044373 0.832 110.016251 1.304 113.039711 0.959 115.054214 1.134 116.049469 1.763 116.062424 0.314 117.05732 0.489 118.065201 0.464 122.060013 0.903 123.035027 0.386 123.044189 0.283 123.067795 0.418 124.039268 0.296 128.049484 0.652 130.041718 0.629 130.052628 1.518 131.049194 1.674 131.06044 3.884 132.044662 0.497 132.068222 1.846 133.052383 0.707 134.047592 1.425 134.060013 1.144 138.054871 0.323 142.052582 0.607 143.060349 2.558 144.056747 0.485 145.039642 1.281 145.076157 0.961 146.05983 0.558 146.946045 0.626 147.043915 0.341 147.055466 3.345 148.063248 1.1 149.714615 0.47 150.055191 0.416 155.060303 0.345 158.047592 1.663 159.055313 3.527 160.063232 13.439 171.055405 8.399 172.063309 1.482 173.071045 4.652 173.521408 0.289 175.050583 0.843 176.058365 2.56 178.05304 0.495 186.042496 6.788 187.05043 10.393 188.058151 31.479 189.06575 1.733 190.063583 0.642 190.93573 0.357 191.022476 0.389 200.057251 0.305 201.066116 6.095 202.073746 0.645 203.045364 7.182 204.053238 14.483 206.048874 3.14 207.056763 1.985 217.061172 5.451 218.069107 0.547 219.076767 11.304 229.060989 0.797 234.043915 2.184 249.067581 0.836 254.050385 0.658 269.005829 0.713 269.01889 0.556 269.073486 100.0 269.127899 0.57 269.141449 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010147449 PEPMASS=269.073 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=MCE-DRUG NAME=zardaverine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1 INCHI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) INCHIAUX=HJMQDJPMQIHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147449 SCANS=17725 53.002228 2.705 55.017887 1.521 56.964874 2.503 62.01849 3.198 65.038635 3.734 67.054237 2.971 70.028793 1.424 77.038551 1.901 78.046478 2.09 79.021141 3.078 79.041695 2.268 80.013062 6.34 80.049538 4.256 81.020966 1.85 89.038727 3.133 91.05426 1.862 92.048965 1.364 94.064888 1.858 95.049118 12.88 102.046455 6.442 103.04174 1.678 103.054237 6.815 104.049438 4.125 104.062004 2.533 105.044479 1.725 105.057343 7.423 106.028915 1.824 107.036644 1.543 108.044373 3.791 110.016312 5.945 113.039711 4.372 115.054245 5.169 116.049591 8.034 116.062424 1.432 117.05732 2.228 118.065353 2.115 122.060165 2.003 123.035027 1.76 123.044304 1.267 123.067795 1.907 124.039268 1.349 128.049561 1.407 130.041443 2.866 130.052704 6.919 131.049164 7.63 131.060455 17.701 132.044662 2.266 132.068237 8.412 133.052383 3.222 134.047592 6.494 134.059998 5.216 138.054871 1.474 142.052704 2.765 143.060471 6.488 145.039749 5.838 145.076248 2.586 146.060059 1.618 147.043915 1.555 147.055496 15.246 148.063248 5.013 158.047607 6.983 159.055374 16.076 160.063263 61.251999 171.055496 15.618 172.063293 6.756 173.071198 9.921 175.050598 3.842 176.058365 11.667 178.05304 2.257 186.042526 15.941 187.050446 47.372002 188.058182 100.0 189.065887 7.901 190.062973 1.49 201.066162 18.159 203.04538 22.344 204.053238 66.012001 206.048813 12.823 207.056747 5.598 217.061142 24.844 219.076691 23.08 234.043533 2.585 269.072968 4.943 END IONS BEGIN IONS TITLE=CCMSLIB00010147450 PEPMASS=269.073 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=MCE-DRUG NAME=zardaverine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1 INCHI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) INCHIAUX=HJMQDJPMQIHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147450 SCANS=17726 62.018116 0.483 67.269966 0.284 79.020836 0.282 146.946259 0.347 149.714615 0.47 171.055176 0.531 173.070663 0.601 186.04245 0.515 188.058044 1.188 190.93573 0.357 191.022476 0.389 201.065979 1.068 219.076492 0.721 249.067291 0.307 269.005829 0.713 269.01889 0.556 269.073395 100.0 269.127899 0.57 269.141449 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010147451 PEPMASS=269.073 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=MCE-DRUG NAME=zardaverine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1 INCHI=InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) INCHIAUX=HJMQDJPMQIHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147451 SCANS=17727 53.002022 1.75 62.01823 2.492 65.038422 1.49 70.028549 1.252 79.020958 1.281 80.012894 3.255 94.064941 1.296 95.048965 4.442 103.054016 1.071 110.016052 1.268 115.054153 1.75 116.049225 2.826 118.065033 1.405 122.059937 2.868 123.044075 0.901 128.049454 2.071 130.042343 0.896 130.052505 2.589 131.049255 2.011 131.060394 2.015 132.06813 1.122 134.060059 1.678 142.052368 1.129 143.060287 8.127 144.056747 1.542 145.039413 1.818 145.076111 3.052 146.059677 1.773 146.945938 1.99 147.055344 2.173 150.055191 1.321 155.060303 1.096 158.047577 5.284 159.055115 3.602 160.063141 14.128 171.055389 26.683001 172.063339 2.945 173.07103 14.779 173.521408 0.918 175.050537 1.213 186.042496 21.563999 187.050385 10.113 188.058136 100.0 189.065353 1.772 190.063889 2.041 200.057251 0.97 201.066101 19.363001 202.073746 2.048 203.045349 22.813999 204.053253 20.636 206.04892 9.976 207.056778 6.305 217.061203 12.898 218.069107 1.739 219.076813 35.91 229.060989 2.533 234.044022 6.939 249.067688 2.655 254.050385 2.091 269.073975 53.098 END IONS BEGIN IONS TITLE=CCMSLIB00010147452 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=MCE-DRUG NAME=(R)-(-)-Rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HJORMJIFDVBMOB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147452 SCANS=17728 41.038532 2.238 43.017872 0.64 44.013092 2.865 50.015144 0.436 51.022964 9.838 53.038612 1.316 56.049419 1.296 61.010403 0.832 63.022923 0.514 65.038597 0.332 69.069794 6.458 76.030685 0.312 77.038551 4.833 78.046371 0.482 79.02108 2.049 79.054131 2.593 84.044304 10.456 91.054169 3.169 92.06205 0.494 94.041252 0.473 95.04911 16.507 102.046387 4.165 103.054176 72.427002 103.061302 1.198 103.07003 0.881 104.062004 0.527 105.033585 0.306 105.044701 2.607 105.069771 7.073 106.06498 3.555 107.049149 1.308 109.028374 0.775 111.043976 0.637 115.054222 1.512 117.069832 0.327 119.049126 1.035 120.056923 1.589 121.028366 0.525 121.064735 6.158 122.036125 0.814 124.051773 2.53 130.041321 2.075 130.065201 1.493 131.049133 73.676003 131.058365 0.961 132.056946 0.888 133.064774 4.381 134.059998 5.556 135.044052 1.972 135.080536 1.513 136.051758 3.594 137.059723 7.566 141.033478 0.807 145.064819 0.858 147.044037 4.322 148.05191 4.539 149.059814 5.824 149.713455 1.054 149.716492 1.282 149.718872 0.612 150.067566 5.502 158.060135 0.778 159.044205 8.156 160.051956 3.745 163.07547 36.556 165.091202 1.736 166.086472 9.185 173.522537 0.632 173.52449 0.744 176.047028 12.732 190.086258 1.384 191.070435 79.815002 193.073822 1.286 208.051178 0.677 208.085663 0.334 208.097122 98.737 208.108932 0.445 276.160187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147453 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=MCE-DRUG NAME=(R)-(-)-Rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HJORMJIFDVBMOB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147453 SCANS=17729 41.038532 2.238 43.01783 0.64 44.013027 2.496 56.04937 1.296 61.010403 0.832 69.069794 6.458 79.02108 2.049 79.053986 2.593 84.044281 10.456 91.05397 1.625 95.048912 1.624 102.046387 0.691 103.054085 72.427002 103.061302 1.198 103.07003 0.881 105.069733 7.073 106.064896 3.555 107.049126 1.308 109.028381 0.663 111.043976 0.637 115.054192 0.665 121.064705 6.158 122.035873 0.63 124.051743 2.53 130.041275 0.619 130.065201 1.493 131.049103 73.676003 131.058365 0.961 132.056808 0.888 133.064758 4.381 134.059952 5.556 135.044006 1.972 135.080551 1.513 136.051727 3.594 137.059708 7.566 141.033417 0.807 145.064819 0.774 147.043884 0.976 148.051895 3.967 149.05983 5.824 150.067581 5.502 158.06015 0.778 159.04422 8.156 160.051971 3.745 163.075516 36.556 165.091156 1.736 166.086517 9.185 173.524979 0.744 176.047089 12.732 190.086136 1.384 191.070496 79.815002 193.073898 1.286 208.051178 0.677 208.097122 98.737 276.160187 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147454 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=MCE-DRUG NAME=(R)-(-)-Rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HJORMJIFDVBMOB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147454 SCANS=17730 41.038532 3.038 43.01783 0.869 44.013027 3.388 56.04937 1.759 61.010403 1.13 69.069702 7.599 79.020935 1.877 79.053986 3.519 84.044197 14.192 91.05397 2.206 95.048912 2.204 102.046387 0.938 103.05407 98.305 103.061302 1.625 103.07003 1.195 105.069733 9.6 106.064896 4.826 107.049126 1.775 109.028381 0.9 111.043976 0.864 115.054192 0.903 121.064705 8.359 122.035873 0.855 124.051743 3.434 130.041275 0.841 130.065201 2.027 131.049072 100.0 131.058365 1.305 132.056808 1.205 133.064651 5.946 134.059952 7.541 135.044006 2.677 135.080551 2.053 136.051727 4.878 137.059677 10.27 141.033417 1.095 145.064819 1.051 147.043884 1.325 148.051895 5.385 149.059799 7.905 150.067551 7.468 158.06015 1.056 159.044189 4.766 160.051971 5.084 163.075439 17.112 166.086472 5.409 176.047089 17.282 191.070496 9.159 208.097366 1.606 END IONS BEGIN IONS TITLE=CCMSLIB00010147455 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=MCE-DRUG NAME=(R)-(-)-Rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HJORMJIFDVBMOB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147455 SCANS=17731 69.069908 7.394 79.021194 2.346 84.044449 7.265 103.05452 2.67 131.04924 25.261 133.06517 1.229 137.05983 2.324 149.059921 2.792 150.067703 1.901 159.04425 9.339 163.075562 41.858002 165.091263 1.988 166.086548 10.517 173.524979 0.852 176.047104 3.99 190.086136 1.584 191.070511 91.389999 193.073898 1.472 208.097122 100.0 276.159973 27.73 END IONS BEGIN IONS TITLE=CCMSLIB00010147456 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=MCE-DRUG NAME=(R)-(-)-Rolipram [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HJORMJIFDVBMOB-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147456 SCANS=17732 69.069672 1.983 79.021065 1.524 84.044159 1.372 131.049072 4.362 159.044144 2.824 163.075439 9.835 165.090881 0.612 166.086441 2.142 191.070465 44.332001 208.051178 0.677 208.097122 98.737 276.160248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147457 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147457 SCANS=17733 42.03389 1.525 43.562954 1.923 43.565395 1.114 50.015144 1.914 51.022961 41.271 52.030804 0.403 53.038616 3.007 55.054237 2.189 57.069946 0.878 62.015102 3.592 63.02293 5.105 65.038559 5.138 66.041885 0.914 67.054207 2.854 68.04953 1.126 69.069778 4.271 72.983948 2.712 74.015076 3.006 75.022896 44.330002 76.01815 3.088 76.030731 1.771 77.038544 10.075 78.033775 0.591 78.046371 2.961 79.054207 1.681 81.069801 6.063 86.01506 1.384 87.022903 3.862 88.018143 0.912 88.030739 4.347 89.038559 1.57 90.046272 0.585 91.054199 9.531 92.049362 0.594 93.033485 0.987 93.069855 2.185 95.04911 40.083 95.085487 3.257 96.044388 0.967 96.983971 1.936 98.015083 4.675 99.010437 0.494 99.022926 2.915 100.018127 0.995 100.030739 0.815 101.0261 0.443 101.038574 5.385 102.033791 3.374 102.046387 9.337 103.041611 0.586 103.05423 2.66 104.0494 0.495 105.044701 5.777 105.069855 7.981 107.085533 2.81 108.044365 4.289 109.101189 1.702 110.015091 0.986 110.059837 0.867 111.022919 1.909 111.044022 0.94 113.038765 1.107 114.033821 4.122 114.046509 0.478 115.041626 6.061 115.054214 4.508 116.062035 0.518 117.05732 1.587 117.069794 1.933 118.065132 0.972 119.049133 16.167999 119.085533 6.555 119.999397 1.247 120.04435 2.787 121.007248 1.374 121.028397 1.19 121.039642 0.863 121.064873 2.015 121.10141 1.24 122.015076 7.642 122.031792 0.517 122.99958 10.271 123.022888 4.855 123.03511 0.978 123.116737 5.98 123.994827 0.427 124.030815 0.82 125.038666 0.5 126.046349 1.34 127.018333 0.418 127.041641 2.978 127.05423 1.569 128.049469 84.803001 128.053864 0.701 128.062012 16.503 129.044708 13.653 129.057297 4.725 129.069702 2.701 130.039978 3.924 130.065186 0.475 130.077621 2.256 131.049103 2.01 131.085648 3.201 131.999466 0.68 132.044434 2.373 133.007263 0.505 133.052277 3.424 133.101227 5.626 134.015106 0.679 135.022919 0.571 135.080643 1.535 137.038605 1.337 138.010468 1.342 138.033951 0.487 138.046448 0.434 139.005936 1.044 139.054199 1.211 140.049454 1.314 141.057159 1.448 142.065063 1.007 143.085541 1.238 144.093628 0.97 145.052322 0.531 145.064835 3.883 145.101166 10.938 146.01506 0.914 146.053131 0.754 146.060028 100.0 146.062958 0.934 146.065872 0.56 146.072388 4.107 147.022934 0.587 147.116943 1.49 148.030746 0.916 149.015259 1.342 149.0233 7.784 149.03862 2.625 149.702713 0.589 149.70639 0.593 149.710938 0.84 149.712708 0.669 149.715347 1.69 149.718216 1.407 149.723831 0.987 149.730606 0.38 150.010544 27.233 150.026596 2.784 150.046402 6.94 151.018387 2.478 151.041595 0.426 151.05394 0.454 152.049591 0.65 152.062057 4.12 153.044693 0.398 153.057236 0.582 153.069778 0.861 154.065155 2.485 155.060471 2.282 155.085602 0.661 157.101349 1.689 158.0728 0.923 159.080582 3.116 159.117004 2.91 161.038635 1.868 161.096191 12.709 161.132706 1.086 162.010361 0.947 162.046463 1.225 163.005722 2.636 163.018387 1.152 163.054276 6.579 164.009964 0.875 164.026276 68.156998 164.049545 2.161 164.062042 1.87 165.069962 3.384 166.065414 0.447 167.034149 0.927 167.073074 0.668 168.06842 0.971 169.064987 0.451 169.076279 2.231 170.060043 0.389 170.084549 0.841 171.117157 0.924 173.038864 0.858 173.096298 2.501 173.132706 1.087 173.522247 1.394 173.524704 1.361 173.529526 1.03 174.04657 10.969 175.054245 0.658 175.1483 2.02 176.026596 1.658 176.062195 0.791 177.021164 0.858 177.05748 0.509 178.065323 0.426 187.03688 4.819 187.112183 1.638 188.032074 7.94 189.024963 2.23 189.053925 0.97 190.030014 0.853 190.047699 2.376 190.065262 0.408 191.072968 1.109 193.064865 1.591 194.060043 0.8 199.147873 1.125 201.039917 6.038 201.057343 2.836 201.127899 1.28 201.163757 6.432 202.047379 2.917 202.065384 2.849 203.060516 1.119 203.072998 4.263 204.068222 0.475 204.080795 1.213 204.102005 3.576 205.053085 3.244 213.126816 0.877 214.047806 6.755 216.068451 0.688 218.084518 3.621 219.092163 1.545 220.075943 1.244 227.060623 0.791 227.143494 2.294 228.068329 1.843 229.069458 0.414 229.076263 15.02 230.084106 3.431 231.091843 2.829 238.042908 1.47 239.03743 1.265 241.195282 2.378 246.078888 0.771 247.086929 1.953 249.083069 0.765 253.052917 1.644 254.061127 3.991 255.210068 1.865 264.045074 0.91 265.052948 36.867001 266.047821 0.505 266.060852 12.991 267.032654 2.383 268.133911 1.635 270.149231 4.926 281.049561 1.096 282.055756 0.79 282.149109 1.053 283.206268 8.914 288.064026 1.975 294.080841 0.923 296.166016 0.933 310.024384 2.325 314.068542 0.828 315.074707 5.919 316.082397 1.744 323.02066 2.163 336.027679 3.688 349.034515 1.366 351.051392 3.404 376.046204 1.003 377.054047 1.841 392.077423 86.871002 392.259644 2.408 END IONS BEGIN IONS TITLE=CCMSLIB00010147458 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147458 SCANS=17734 42.033909 1.755 43.562954 2.214 43.565395 1.282 55.054237 2.52 57.069946 1.01 67.054207 3.286 68.04953 1.297 69.069778 4.916 77.038651 1.786 79.054214 1.934 81.069801 6.98 91.054161 6.725 93.069855 2.515 95.049164 4.424 95.085487 3.75 101.038788 1.118 102.046494 1.573 103.054276 3.062 105.044731 1.008 105.069862 9.187 107.085533 3.234 108.044365 4.938 109.101189 1.959 110.059837 0.998 113.039833 1.275 115.054291 1.874 117.069748 1.544 119.049149 3.685 119.085564 7.546 120.044212 1.057 121.064873 2.32 121.10141 1.427 122.999794 0.883 123.03511 1.126 123.116737 6.884 128.049484 39.595001 129.044769 5.157 129.057312 4.066 129.068573 0.901 131.085648 3.685 132.044418 2.731 133.101273 6.476 135.080643 1.767 138.010468 1.545 139.005936 1.201 140.049377 1.098 141.057159 1.667 142.065002 1.159 143.085541 1.425 144.093628 1.117 145.065094 1.784 145.101227 4.389 146.06015 33.152 146.072021 2.192 147.116943 1.715 149.023178 2.904 150.01059 10.01 150.026428 1.87 154.065475 1.35 155.060654 2.62 157.101349 1.944 158.0728 1.062 159.080582 3.587 159.117004 3.35 161.096191 14.63 161.132706 1.25 162.010361 1.09 163.005508 1.111 164.009964 1.007 164.026352 61.015999 167.034149 1.067 169.076401 2.569 170.084549 0.968 171.117157 1.064 173.096298 2.879 173.132706 1.252 173.521347 1.605 173.524139 1.505 173.529526 1.185 175.1483 2.325 176.026596 1.909 177.021164 0.988 187.03688 5.547 187.112183 1.886 188.032074 9.14 189.024963 2.567 189.053925 1.116 190.030014 0.982 190.047699 2.735 191.073181 1.276 199.147873 1.295 201.039917 6.951 201.127899 1.473 201.163757 7.404 202.047379 3.358 202.065857 2.439 203.072906 1.655 204.080719 1.386 204.102005 4.116 205.053085 3.735 213.126816 1.01 214.047806 7.775 218.084518 4.168 219.092163 1.778 220.07608 1.204 227.143494 2.641 228.067978 0.849 229.076599 6.734 230.084229 3.95 231.091873 3.256 238.043701 1.692 239.037537 1.456 241.195282 2.738 246.078888 0.888 247.087036 2.249 249.083069 0.881 253.052917 1.893 254.061127 4.594 255.210068 2.146 265.053162 16.974001 266.061005 7.206 267.032684 2.743 268.133911 1.883 270.149231 5.67 281.049561 1.262 282.055756 0.91 282.149109 1.212 283.206268 10.262 288.064026 2.273 294.080841 1.062 296.166016 1.074 310.024384 2.676 314.068542 0.954 315.074707 6.814 316.082397 2.007 323.02066 2.49 336.027679 4.245 349.034515 1.572 351.051392 3.918 376.046204 1.155 377.054047 2.119 392.077423 100.0 392.259644 2.772 END IONS BEGIN IONS TITLE=CCMSLIB00010147459 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147459 SCANS=17735 42.033909 2.877 55.054237 4.13 57.069946 1.656 67.054207 5.385 68.04953 2.125 69.069778 8.058 77.038651 2.928 79.054214 3.171 81.069801 11.439 91.054161 11.022 93.069855 4.122 95.049164 7.25 95.085487 6.146 101.038788 1.833 102.046494 2.578 103.054276 5.019 105.044731 1.651 105.069862 15.057 107.085533 5.301 108.044365 8.092 109.101349 2.69 110.059837 1.636 113.039833 2.089 115.054291 3.071 117.069748 2.531 119.049149 6.039 119.085564 12.367 120.044212 1.732 121.064873 3.802 121.10141 2.339 122.999794 1.447 123.03511 1.846 123.116852 3.399 128.049484 64.893997 129.044769 8.451 129.057312 6.664 129.068573 1.476 131.085648 6.039 132.044418 4.476 133.101273 10.613 135.080643 2.896 138.010468 2.533 139.005936 1.969 140.049377 1.8 141.057159 2.732 142.065002 1.899 143.085541 2.335 144.093628 1.83 145.065094 2.923 145.101303 7.193 146.06015 54.334 146.072021 3.592 147.116989 2.811 149.023315 4.759 150.01059 16.405001 150.026688 3.066 154.065475 2.213 155.060654 4.293 157.101349 3.186 158.0728 1.741 159.080795 3.037 159.117111 5.491 161.096313 7.695 161.132309 2.048 162.010361 1.786 163.005508 1.821 164.009964 1.65 164.026352 100.0 169.076401 4.21 170.084549 1.586 171.117157 1.743 173.096313 1.936 173.132568 2.051 173.52002 2.282 173.521866 2.63 173.524139 2.467 173.529419 1.577 176.026596 3.129 177.021164 1.619 187.03688 9.091 188.032074 14.98 189.024963 4.207 189.053925 1.829 190.030014 1.609 190.047699 4.482 191.073181 2.091 201.039917 11.392 202.047379 5.503 202.065857 3.998 203.072906 2.713 204.080719 2.272 205.053085 6.121 214.047806 12.743 218.084518 6.831 219.092163 2.914 220.07608 1.974 228.067978 1.392 229.076599 11.036 230.084229 6.474 231.091873 5.337 238.043701 2.773 239.037537 2.386 246.078888 1.455 247.087036 3.685 249.083069 1.444 253.052917 3.102 254.061127 7.53 265.053162 27.819 266.061005 11.81 267.032684 4.496 281.049561 2.068 282.055756 1.491 288.064026 3.725 294.080841 1.74 310.024384 4.385 314.068542 1.563 315.074707 11.167 316.082397 3.289 323.02066 4.081 336.027679 6.957 349.034515 2.577 351.051392 6.422 376.046204 1.893 377.054047 3.473 392.078217 9.983 END IONS BEGIN IONS TITLE=CCMSLIB00010147460 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147460 SCANS=17736 43.562954 2.214 43.565395 1.282 109.101044 1.959 123.116707 6.884 133.101257 1.47 145.100906 1.01 147.116867 1.148 149.02301 2.703 150.026154 1.801 159.080475 3.587 159.116776 1.35 161.096146 14.63 161.133133 1.13 167.034149 1.067 173.096283 2.879 173.132858 1.129 173.520767 1.408 173.529617 1.185 175.1483 2.325 187.112183 1.886 199.147873 1.295 201.127899 1.473 201.163757 7.404 204.102005 4.116 213.126816 1.01 227.143494 2.641 241.195282 2.738 255.210068 2.146 268.133911 1.883 270.149231 5.67 282.149109 1.212 283.206268 10.262 296.166016 1.074 392.077393 100.0 392.259644 2.772 END IONS BEGIN IONS TITLE=CCMSLIB00010147461 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147461 SCANS=17737 42.033916 2.587 55.054218 4.415 57.069946 1.77 67.054245 5.756 68.049622 1.752 69.069809 8.613 77.038589 3.129 79.054237 3.389 81.069839 12.227 91.054184 11.782 93.069893 4.405 95.049217 7.749 95.085564 6.569 101.038788 1.959 102.046524 2.756 103.054268 5.364 105.044731 1.765 105.069908 15.483 107.085571 5.666 108.04438 7.061 109.101257 2.875 113.039742 2.123 115.054314 2.706 117.069649 2.333 119.049217 5.758 119.08567 13.026 120.044121 1.775 121.064903 3.381 121.101334 1.839 122.999794 1.546 123.035126 1.973 123.116936 3.431 128.04953 69.362999 129.044769 7.745 129.057358 7.123 129.068573 1.578 131.085678 6.455 132.04454 4.784 133.101334 10.878 135.080856 2.368 138.010651 2.707 139.006119 2.019 141.057159 2.92 143.085648 2.187 145.065033 1.944 145.101379 7.604 146.060226 56.695 146.07164 3.034 147.116821 2.865 150.010681 16.358 154.065475 2.365 155.060593 4.589 157.101547 3.406 159.080719 3.246 159.11731 5.004 161.096405 7.215 161.132721 2.189 162.010117 1.57 163.005402 1.947 164.009964 1.764 164.026413 100.0 169.076431 3.663 170.084549 1.695 171.116425 1.566 173.096008 2.069 173.529419 1.686 176.026703 3.081 177.021164 1.73 187.037048 9.717 188.032089 16.011 189.025085 4.497 190.029861 1.526 190.047684 4.791 191.073181 2.235 201.040009 11.906 202.047394 5.882 202.066269 2.903 203.073074 2.9 204.080414 2.341 205.053146 6.543 214.047897 13.621 218.084564 7.301 219.092102 3.115 220.075775 2.11 228.067978 1.488 229.076691 11.515 230.084213 6.712 231.092117 5.705 238.043533 2.964 239.037521 2.551 246.078888 1.555 247.08725 3.43 249.083069 1.543 253.052734 3.316 254.061157 8.048 265.053192 29.733999 266.061249 12.623 267.032715 4.806 281.04895 2.21 282.055756 1.594 288.064423 3.982 294.080841 1.86 310.024414 4.688 314.068542 1.671 315.074921 11.936 316.08252 3.516 323.020264 4.362 336.027771 7.437 349.034149 2.754 351.051483 6.864 376.046204 2.023 377.053711 3.712 392.078308 10.671 END IONS BEGIN IONS TITLE=CCMSLIB00010147462 PEPMASS=392.077 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=MCE-DRUG NAME=CTEP (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3 INCHIAUX=GOHCTCOGYKAJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147462 SCANS=17738 43.562954 2.214 43.565395 1.282 109.101105 1.959 123.116798 6.884 133.101257 1.47 145.100906 1.01 147.116867 1.148 159.080582 3.587 159.116776 1.35 161.096191 14.63 161.133133 1.13 173.096283 2.879 173.132858 1.129 173.521576 1.408 175.1483 2.325 187.112183 1.886 199.147873 1.295 201.127899 1.473 201.163834 7.404 204.101852 4.116 213.126816 1.01 227.143494 2.641 241.195282 2.738 255.210068 2.146 268.133911 1.883 270.149017 5.67 282.149109 1.212 283.206207 10.262 296.166016 1.074 392.07724 100.0 392.259644 2.772 END IONS BEGIN IONS TITLE=CCMSLIB00010147463 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PRT062607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 INCHIAUX=TXGKRVFSSHPBAJ-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147463 SCANS=17739 51.022923 3.693 53.03857 2.199 55.054237 2.074 56.049461 17.415001 75.022842 7.678 77.038536 2.024 79.054077 13.703 81.069748 20.309999 91.054115 2.763 95.049049 7.123 98.096321 91.772003 101.038445 1.481 102.046288 2.283 105.044601 2.08 119.049042 5.128 128.049332 14.219 129.044617 5.438 144.055573 4.447 146.059891 9.386 149.70491 3.906 149.709442 2.566 149.71402 8.993 149.717468 6.881 149.719482 4.002 149.722672 2.262 149.72525 1.607 149.73056 2.76 155.060318 2.106 156.055588 5.28 157.063461 4.884 166.0233 15.863 170.034927 1.554 170.047485 1.961 170.071335 2.157 171.066559 37.039001 173.521103 5.065 173.522354 5.389 173.524719 5.511 174.046555 1.75 183.06636 1.646 184.050552 2.772 184.063354 1.968 195.066452 1.608 197.045792 1.803 197.08226 3.63 198.066238 4.293 198.077606 14.463 199.061462 39.403999 211.061584 5.524 212.069458 6.125 225.077271 14.009 226.072571 48.862 227.080505 2.025 237.077209 1.877 238.072433 6.024 238.085175 5.574 250.084946 2.188 252.087967 2.78 253.083206 33.987 256.081848 1.511 264.088196 2.406 265.082886 1.922 277.096466 8.772 278.103943 3.805 280.094452 100.0 291.099457 2.783 292.094025 2.406 292.102173 3.474 292.106873 3.501 297.121185 4.04 305.127228 1.645 306.13501 2.95 333.146362 4.471 360.156982 43.196999 377.184479 19.813999 394.076691 21.757 394.211426 44.678001 END IONS BEGIN IONS TITLE=CCMSLIB00010147464 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PRT062607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 INCHIAUX=TXGKRVFSSHPBAJ-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147464 SCANS=17740 56.049446 8.158 79.053902 12.394 81.069626 34.228001 98.096176 54.589001 128.04924 18.709999 146.059799 12.876 166.023422 24.989 173.521103 11.336 198.078186 8.797 211.061722 8.881 225.077545 16.858 226.072906 45.293999 253.083206 33.876999 277.097229 11.452 280.094818 68.115997 292.102173 7.775 297.121185 9.042 333.146912 10.008 360.157471 96.684998 377.184479 44.348 394.076691 48.695999 394.211426 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147465 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PRT062607 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 INCHIAUX=TXGKRVFSSHPBAJ-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147465 SCANS=17741 56.049446 18.011999 79.053902 27.363001 81.069641 75.568001 98.096176 93.782997 128.04924 41.306999 146.059799 28.427999 166.023361 55.169998 173.5215 25.027 198.078186 19.422001 211.061722 19.608 225.077545 37.220001 226.0728 100.0 253.083344 74.792999 277.097229 25.283001 280.094849 86.282997 292.102173 17.166 360.157745 17.285999 END IONS BEGIN IONS TITLE=CCMSLIB00010147466 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PRT062607 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 INCHIAUX=TXGKRVFSSHPBAJ-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147466 SCANS=17742 98.096214 11.554 173.520706 11.243 297.122406 9.042 360.158539 14.285 377.184479 44.348 394.076843 48.695999 394.211426 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147467 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PRT062607 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 INCHIAUX=TXGKRVFSSHPBAJ-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147467 SCANS=17743 81.069603 17.916 98.096169 56.460999 166.023514 15.047 226.073486 8.018 253.082764 10.662 280.094788 70.450996 297.11969 7.501 333.146912 10.351 360.157288 100.0 394.076324 21.503 END IONS BEGIN IONS TITLE=CCMSLIB00010147468 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147468 SCANS=17744 43.525589 0.218 53.038631 4.509 54.033882 0.515 65.03862 0.262 66.289207 0.137 67.054237 0.181 68.049431 0.196 73.797852 0.155 78.03389 0.13 79.041679 0.085 79.054207 0.518 80.049469 10.447 80.051628 0.148 89.03862 0.179 90.046448 0.312 91.054245 7.027 92.049469 0.175 93.044739 0.226 94.06514 1.509 95.049316 0.094 104.049484 0.174 105.044754 0.522 106.052544 0.124 106.065125 1.234 107.072983 0.555 115.054169 0.317 116.0495 0.108 118.052612 0.167 119.060394 0.3 120.068207 0.152 121.076027 1.613 130.065216 0.347 131.06041 0.338 132.068237 0.823 133.076035 2.943 142.065063 0.125 145.076111 0.199 146.071365 0.432 146.083878 0.151 147.079163 0.537 147.091675 2.288 148.086929 0.325 149.702484 0.121 149.709488 0.193 149.713486 0.218 149.715958 0.548 149.72287 0.191 149.729263 0.131 154.06514 0.277 157.07608 0.268 158.07135 1.38 159.079147 1.09 160.086975 1.821 161.094803 1.601 164.049545 0.138 164.082092 0.095 165.057404 0.146 167.073044 1.04 168.080933 1.148 172.087219 0.592 173.09494 1.715 173.518433 0.322 173.521408 0.331 173.524033 0.396 173.526611 0.342 174.091232 0.17 174.093765 0.788 174.095779 0.487 174.099533 0.968 174.102676 100.0 174.111557 0.61 174.114136 0.259 174.116547 0.146 175.106033 0.14 176.082047 0.506 177.057556 0.119 178.065308 0.333 179.060577 0.175 180.068481 0.096 180.080826 0.194 182.096588 0.269 185.094879 0.412 186.102722 0.166 187.110443 0.108 188.118347 0.248 192.081024 0.091 193.076309 0.225 194.083939 0.398 195.091766 1.942 198.102875 0.122 207.091827 0.159 208.099579 0.25 209.107513 18.252001 210.115341 0.696 211.123291 0.147 218.083923 0.14 219.091858 0.227 220.087189 0.182 221.095032 0.295 221.107819 0.094 223.123123 0.556 224.118454 0.249 233.107758 0.095 234.102737 0.554 235.110626 2.248 236.118423 1.95 237.126434 0.097 244.086655 0.089 246.102676 0.297 247.110458 0.212 248.118393 1.402 249.12619 1.653 250.134018 5.594 251.141968 0.195 260.118225 0.456 261.126099 1.018 262.133881 13.906 263.141846 0.32 264.149719 1.251 265.135956 0.189 265.1409 0.491 265.144409 0.551 265.150726 0.398 265.157501 69.705002 265.166138 0.089 265.170441 0.185 265.174377 0.357 265.179138 0.114 266.16095 0.094 266.165344 3.161 278.147705 0.133 278.157959 0.237 278.165436 14.965 279.160675 1.015 280.169098 0.161 295.152527 0.203 295.166809 0.157 295.17218 0.489 295.176056 0.253 295.191895 70.935997 295.207581 0.441 295.211395 0.451 295.216949 0.174 296.194916 0.142 305.139862 0.302 321.171143 9.621 492.206451 1.785 END IONS BEGIN IONS TITLE=CCMSLIB00010147469 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147469 SCANS=17745 173.518433 2.139 173.520966 2.2 173.5271 2.271 174.102554 4.381 265.157806 53.001999 266.164978 2.549 278.165955 3.87 295.152527 1.349 295.192261 100.0 321.171356 19.292999 492.206451 11.857 END IONS BEGIN IONS TITLE=CCMSLIB00010147470 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147470 SCANS=17746 173.527557 4.002 174.102554 8.266 265.157806 100.0 266.164978 4.81 278.165955 7.301 295.192627 84.817001 321.171661 26.261999 END IONS BEGIN IONS TITLE=CCMSLIB00010147471 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147471 SCANS=17747 173.520966 2.2 173.526672 2.271 295.152527 1.349 295.1922 100.0 321.171204 19.292999 492.207123 1.73 END IONS BEGIN IONS TITLE=CCMSLIB00010147472 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147472 SCANS=17748 173.518433 3.53 295.192108 100.0 321.171295 14.846 492.20636 19.562 END IONS BEGIN IONS TITLE=CCMSLIB00010147473 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147473 SCANS=17749 174.102753 8.266 265.157898 100.0 266.165253 3.955 278.166107 7.301 295.192749 84.066002 321.171753 26.261999 END IONS BEGIN IONS TITLE=CCMSLIB00010147474 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147474 SCANS=17750 173.520966 2.2 295.192261 100.0 321.171234 19.292999 492.206146 1.73 END IONS BEGIN IONS TITLE=CCMSLIB00010147475 PEPMASS=492.206 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=MCE-DRUG NAME=Grapiprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147475 SCANS=17751 173.519196 3.53 295.192108 100.0 321.171021 14.846 492.206421 19.562 END IONS BEGIN IONS TITLE=CCMSLIB00010147477 PEPMASS=337.166 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=MCE-DRUG NAME=Plinabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- INCHIAUX=UNRCMCRRFYFGFX-TYPNBTCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147477 SCANS=17753 41.038666 0.762 42.033913 1.633 51.022995 0.214 52.018223 2.264 52.0308 1.502 53.038651 0.627 54.033871 7.366 55.05426 1.435 56.04953 0.404 57.069942 10.224 61.010712 0.456 63.022953 0.393 64.01825 0.24 65.038582 2.672 66.046364 0.232 67.029045 0.23 67.041641 0.233 67.054207 0.376 68.049515 0.279 69.044739 1.128 69.06987 0.39 77.038551 0.617 78.033836 0.353 79.021255 1.211 79.02906 1.339 79.041641 0.852 79.054192 0.273 80.049454 1.535 81.044724 55.618999 81.046844 0.744 81.057281 0.57 81.069885 0.304 82.052567 8.06 82.065102 0.634 83.060371 1.518 87.022934 0.549 89.038574 0.395 91.054237 22.968 92.049484 0.476 93.044762 1.145 93.057327 2.583 93.069878 0.95 94.039986 0.31 94.052628 0.381 94.065147 3.435 95.049179 0.551 95.060387 12.452 95.072937 1.489 96.044434 0.279 96.068237 2.269 96.080696 0.333 103.054291 0.782 104.049484 1.555 105.044762 1.094 106.040009 10.919 107.024002 0.475 107.047821 0.725 107.060387 2.09 108.055649 35.598999 108.059875 0.286 108.068375 1.689 108.08078 3.513 109.039726 1.392 109.063461 1.584 109.076057 1.358 109.088539 0.532 110.071281 0.862 110.096443 1.131 114.033821 0.292 115.054276 0.4 116.049561 2.716 117.057274 0.342 118.06517 10.306 119.023994 0.7 119.060432 2.898 119.073006 1.299 120.055634 0.518 120.068237 1.453 120.080849 1.308 121.07605 3.415 122.083847 5.53 122.941093 0.706 123.09182 1.103 125.038673 0.253 125.107475 1.617 127.054382 0.238 128.049469 0.239 129.069977 0.278 130.065186 0.771 131.06044 0.733 132.055603 0.734 132.068115 0.789 133.063461 0.984 133.076065 1.934 134.034988 0.814 134.058685 0.225 134.071304 2.859 135.091782 17.016001 136.05069 7.919 137.038605 0.669 137.058731 0.51 137.107407 20.101999 138.03392 0.313 138.046402 0.229 139.054291 0.996 140.049515 0.851 143.072998 0.29 144.04454 0.784 145.039597 0.281 145.064774 0.475 145.076279 0.535 146.060104 0.77 146.07132 2.74 147.066452 0.229 147.079132 10.609 147.091827 2.416 148.08696 2.195 149.094757 0.7 149.714218 0.866 149.716278 1.38 150.066284 0.71 150.102814 2.741 152.045685 1.997 152.951721 1.988 154.065201 1.498 155.060303 0.302 156.080734 0.68 157.076141 1.549 159.055283 0.656 161.070969 0.433 162.030029 4.387 162.102814 13.896 163.061584 2.499 163.110626 0.429 164.049622 2.927 164.108078 0.224 164.110168 0.31 164.118408 62.970001 164.126404 0.486 165.044952 0.395 165.057419 0.43 165.070221 0.295 165.126907 0.953 166.065292 1.77 167.073105 1.043 168.06842 0.321 169.076111 0.299 170.060318 0.355 170.962585 0.47 171.056229 0.49 172.039459 0.252 173.071198 1.033 173.519577 0.471 173.524384 0.679 173.52655 0.364 175.061874 1.107 180.040909 2.179 180.946671 1.115 181.076233 2.789 182.060242 0.363 182.084152 0.513 182.944412 0.46 183.091995 2.444 185.071075 0.468 187.086731 0.348 190.04863 0.488 191.060547 0.289 192.068375 0.221 192.113449 8.677 193.076385 1.273 193.121353 1.223 198.102997 0.762 198.957047 1.112 207.079346 0.476 208.087219 3.686 209.071655 0.804 210.102982 5.59 212.954559 1.108 213.067123 0.527 218.093094 9.647 219.124756 0.878 220.087204 0.955 225.113876 1.969 226.097824 0.704 235.087692 0.486 235.098572 0.563 236.082245 2.072 237.065964 0.207 237.113602 0.29 238.097961 0.986 246.112427 0.544 252.100784 0.505 253.093048 0.446 253.108643 82.969002 253.124329 0.521 254.092529 2.576 263.09317 1.077 264.077393 1.335 265.145203 0.423 266.165833 1.62 279.124451 0.426 281.085449 0.366 281.103729 50.539001 281.15274 0.22 281.176575 0.34 293.14035 0.684 294.148529 1.717 309.171478 25.412001 337.166046 100.0 337.260345 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010147478 PEPMASS=337.166 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=MCE-DRUG NAME=Plinabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- INCHIAUX=UNRCMCRRFYFGFX-TYPNBTCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147478 SCANS=17754 41.038681 0.762 57.06995 10.224 61.010712 0.456 69.044754 1.128 79.021255 1.211 81.044762 11.912 82.052597 5.037 83.060379 1.47 91.05426 10.642 93.044884 0.578 94.065208 0.7 95.060425 4.129 96.06826 2.269 103.054405 0.693 104.049515 1.555 106.04007 10.919 108.055695 35.485001 108.068634 1.658 109.039818 1.392 109.063499 1.584 109.076096 1.229 110.071304 0.862 110.096558 0.51 116.049644 2.716 118.065216 10.306 119.060814 0.549 119.073029 1.299 120.08091 1.308 121.076042 1.144 122.083832 1.377 122.941093 0.706 123.091949 1.103 125.107475 1.617 131.060532 0.525 132.068039 0.555 133.076096 1.934 134.035141 0.814 134.07132 1.125 135.091858 7.848 136.050766 7.919 137.058807 0.51 137.107513 17.912001 144.044647 0.784 145.076279 0.535 146.060226 0.77 147.079193 2.429 147.091904 2.416 148.087097 1.142 149.094757 0.506 150.066299 0.71 150.102814 2.741 152.045776 1.997 152.951721 1.988 156.080704 0.561 157.076294 1.143 162.030197 2.663 162.102875 13.896 163.061615 0.961 163.110626 0.429 164.11853 34.952 165.126907 0.953 166.06543 0.607 170.962585 0.47 171.056229 0.49 173.071289 1.033 173.519577 0.471 173.524399 0.507 175.062119 1.107 180.040955 2.179 180.946671 1.115 181.07637 1.991 182.944412 0.46 183.092133 2.444 190.04866 0.488 192.113449 8.677 193.076645 1.273 193.121353 1.223 198.103561 0.608 198.957047 1.112 208.087387 3.019 209.072021 0.804 210.103149 5.59 212.954559 1.108 213.067383 0.527 218.093094 9.647 219.124756 0.878 220.087219 0.955 225.114212 1.969 226.097885 0.704 235.087692 0.486 235.099106 0.549 236.082428 1.991 238.098007 0.986 246.112427 0.544 253.108948 32.678001 254.092529 1.26 263.093262 1.077 264.077637 1.335 266.165924 1.62 281.104004 28.591999 293.140564 0.684 294.149261 1.391 309.171722 19.280001 337.166046 100.0 337.260345 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010147479 PEPMASS=337.166 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=MCE-DRUG NAME=Plinabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- INCHIAUX=UNRCMCRRFYFGFX-TYPNBTCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147479 SCANS=17755 41.038681 2.148 57.069923 28.813 69.044731 3.178 79.021255 3.412 81.044739 33.569 82.052582 14.194 83.060349 4.142 91.05426 29.990999 93.044884 1.628 94.065208 1.974 95.060417 11.636 96.068237 6.394 103.054405 1.952 104.049515 4.382 106.040047 30.771999 108.055664 100.0 108.068611 4.671 109.03978 3.923 109.063522 4.463 109.076096 3.464 110.071251 2.334 110.096558 1.438 116.04966 7.653 118.065178 29.042999 119.060814 1.548 119.073029 3.659 120.080917 3.685 121.076042 3.224 122.083832 3.882 122.941093 1.991 123.091949 3.109 125.10743 3.676 131.060532 1.479 132.068039 1.564 133.076096 5.451 134.035141 2.295 134.07132 3.171 135.091858 22.115 136.050735 19.816999 137.107483 50.477001 144.044647 2.209 145.076279 1.509 146.060226 2.171 147.079193 6.845 147.092087 6.808 148.087097 3.217 149.094757 1.426 150.066299 2.0 150.102859 7.726 152.045731 3.201 152.951706 4.344 156.080704 1.58 157.076294 3.221 162.030136 6.828 162.102859 29.999001 163.061401 2.268 164.118484 98.499001 165.127319 1.394 166.06543 1.711 171.056229 1.38 173.071304 2.084 173.524399 1.428 175.062103 3.12 180.04097 2.067 181.07637 5.611 183.092163 6.887 190.04866 1.375 192.113342 5.203 193.076431 3.588 198.103561 1.713 208.087357 8.507 209.072021 2.264 210.103119 15.474 213.067383 1.484 218.093307 6.811 220.087448 2.692 225.113983 5.259 226.097916 1.984 235.099106 1.548 236.082275 5.61 253.109024 59.896999 254.092789 2.498 263.093842 1.487 264.077423 2.334 266.166107 1.363 281.10437 9.768 293.140564 1.928 294.148529 2.394 309.171906 5.189 END IONS BEGIN IONS TITLE=CCMSLIB00010147480 PEPMASS=337.166 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=MCE-DRUG NAME=Plinabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- INCHIAUX=UNRCMCRRFYFGFX-TYPNBTCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147480 SCANS=17756 91.0541 1.43 162.102203 0.625 164.118347 0.491 180.946671 1.115 192.112747 0.689 198.957047 1.112 212.954559 1.108 235.087692 0.486 253.107651 0.659 281.103455 3.713 309.171356 5.461 337.166046 100.0 337.260345 0.731 END IONS BEGIN IONS TITLE=CCMSLIB00010147481 PEPMASS=337.166 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=MCE-DRUG NAME=Plinabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- INCHIAUX=UNRCMCRRFYFGFX-TYPNBTCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147481 SCANS=17757 57.069992 20.990999 61.010712 1.396 69.044792 1.716 79.021255 1.397 81.044868 6.583 82.05265 5.275 83.060417 3.367 91.054321 14.209 95.060471 2.882 96.068336 1.996 106.040115 15.062 108.055779 39.931 108.06871 1.651 109.039894 1.994 109.063416 1.573 110.07135 2.637 116.049591 1.829 118.0653 12.632 120.080902 2.253 125.107506 4.948 135.091888 4.78 136.050797 24.233 137.058807 1.561 137.107574 26.111 147.091492 3.244 150.102661 2.28 152.045807 6.112 152.951736 6.085 162.030258 8.15 162.102921 42.525002 163.061798 2.942 163.110626 1.312 164.118591 90.792 165.126694 2.918 170.962585 1.438 173.071274 3.162 173.519577 1.44 175.062119 3.057 180.040955 6.667 182.944412 1.409 183.092072 2.679 192.113525 26.554001 193.077118 1.791 193.121353 3.742 208.087448 4.78 210.103165 17.105 218.093048 29.521999 219.124756 2.687 220.086899 2.19 225.114426 6.025 226.097855 1.743 236.082596 5.459 238.098007 3.017 246.112427 1.665 253.108932 100.0 254.092346 3.855 263.092987 3.295 264.077759 4.084 266.165863 4.956 281.104034 87.496002 294.149719 4.256 309.171814 59.0 337.16626 19.003 END IONS BEGIN IONS TITLE=CCMSLIB00010147482 PEPMASS=371.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nomegestrol acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 INCHIAUX=IIVBFTNIGYRNQY-YQLZSBIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147482 SCANS=17758 43.017887 31.735001 45.033588 1.273 51.022991 1.364 55.017857 1.302 55.054203 3.544 57.069759 1.948 59.049114 2.443 63.022964 1.105 65.038612 1.111 67.054054 4.834 69.069786 1.401 74.015015 1.318 76.030739 1.094 77.038574 1.472 78.046371 0.759 79.054199 3.446 81.069847 4.11 83.04908 4.451 85.064651 1.745 87.022926 1.245 89.038544 1.002 91.054207 13.309 93.069824 6.509 95.049103 2.96 95.085457 4.945 97.039642 1.315 97.064613 1.708 98.015106 2.113 99.080238 2.533 102.046448 1.292 103.054291 1.255 105.033272 1.59 105.069855 12.817 107.049133 1.636 107.08548 4.861 109.064697 1.666 109.101082 3.066 110.015091 0.838 111.022949 1.213 111.080368 3.307 115.05426 10.504 116.049438 0.651 116.062096 2.634 117.069893 3.704 118.064995 1.68 119.085487 6.92 121.064812 3.437 121.101196 2.207 122.015091 1.216 123.080399 3.086 125.107353 3.653 126.046455 2.349 127.05423 0.723 128.062103 9.06 129.069916 6.973 130.077835 4.753 131.049271 0.919 131.075073 1.205 131.085587 16.152 132.044296 2.589 132.093353 0.755 133.064728 1.733 133.101212 25.240999 135.023041 0.956 135.091843 1.644 135.116852 1.254 137.0961 6.018 137.107208 2.507 139.054184 0.918 141.069931 10.403 142.077728 12.894 143.085617 11.288 144.057037 1.781 145.06485 2.218 145.101242 14.137 147.080505 3.561 147.116959 4.448 149.038635 1.184 149.096252 1.752 149.703842 0.895 149.711609 1.368 149.715546 3.985 149.717789 2.385 149.728287 0.938 150.046494 8.836 151.054352 2.393 151.111969 1.945 152.062119 19.975 153.069916 3.307 154.07753 1.904 155.060364 1.123 155.085571 12.298 156.093445 1.462 157.064865 10.287 157.101257 21.134001 158.072739 13.435 159.080521 7.153 159.116837 2.283 160.088593 1.271 161.038712 1.693 161.096176 19.445999 162.046555 0.937 162.103027 3.079 163.054398 5.609 164.062195 1.364 164.118362 2.2 165.070038 10.55 165.102356 2.211 166.077866 3.2 167.085693 4.961 168.093613 1.523 169.065048 4.272 169.100281 21.903 170.963654 2.253 171.080566 9.732 171.116928 4.43 172.08847 2.007 173.096313 53.409 173.132584 3.32 173.519196 1.188 173.521454 0.675 173.523285 2.047 173.526001 2.079 174.046707 1.723 174.104279 1.784 175.054428 1.057 175.086899 1.335 175.112015 70.014 175.116486 0.847 176.062317 21.639999 177.070145 7.679 178.077957 51.640999 179.060608 1.01 179.085785 18.879 180.093582 7.426 181.101395 7.962 182.109406 2.474 183.117081 10.626 185.03891 1.31 185.096283 1.324 185.13266 3.401 187.112106 3.968 189.127304 1.361 191.085739 0.878 192.093613 2.545 193.101395 6.432 194.109192 4.661 195.117035 29.209999 196.125229 3.473 197.096436 1.879 197.132751 13.54 198.140884 4.393 199.111877 3.16 199.148407 2.838 201.127487 2.531 202.078033 0.976 205.101395 2.21 207.11731 5.094 208.124954 4.546 209.132828 30.985001 210.091934 2.765 210.140625 15.149 211.112686 1.505 211.148529 19.921 213.128021 3.093 215.14357 6.35 217.122543 5.2 218.090897 1.383 219.116974 1.192 220.125107 8.008 221.133041 3.042 223.112869 2.297 223.148834 3.1 225.128036 2.33 225.163544 1.346 227.14357 3.97 233.133026 4.072 235.148636 20.473 237.127029 1.884 238.135437 1.415 239.143539 3.711 241.158936 5.434 249.164383 3.202 250.171219 2.431 251.143784 12.832 251.179794 22.465 253.159027 50.012001 254.092422 0.812 267.174713 26.698 268.182617 50.933998 269.190704 18.007999 275.17984 5.102 293.190887 21.1 296.177948 1.534 310.15506 0.68 311.201385 100.0 335.150818 1.751 353.161499 9.783 371.223053 14.139 END IONS BEGIN IONS TITLE=CCMSLIB00010147483 PEPMASS=371.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nomegestrol acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 INCHIAUX=IIVBFTNIGYRNQY-YQLZSBIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147483 SCANS=17759 43.017818 31.735001 55.017857 1.302 55.054115 3.544 57.069759 1.948 59.04903 2.362 67.054001 4.834 69.069786 1.401 79.054077 3.446 81.069824 4.11 83.048965 4.451 85.064651 1.745 91.054062 13.309 93.069794 6.509 95.049011 2.96 95.085434 4.945 97.064613 1.708 99.080238 2.533 105.033272 1.59 105.069756 12.817 107.048988 1.408 107.085449 4.861 109.064697 1.666 109.101082 3.066 111.080299 3.143 117.069801 3.664 118.064995 1.68 119.085442 6.92 121.064819 3.437 121.101189 2.207 123.080399 3.086 125.107353 3.653 128.062195 2.406 129.069839 6.531 131.075073 1.205 131.085556 16.152 132.044296 2.589 133.064529 1.643 133.101181 25.240999 135.091843 1.644 135.116852 1.254 137.0961 6.018 137.107208 2.507 141.070007 2.722 142.077637 10.265 143.085617 11.288 145.06485 1.806 145.101212 14.137 147.080505 3.561 147.116989 4.448 149.096252 1.752 149.716583 1.409 151.111969 1.945 154.07695 1.624 155.085602 12.298 156.093567 1.462 157.064438 1.858 157.101212 21.134001 158.072617 6.717 159.080536 7.153 159.116745 2.283 160.088593 1.271 161.096191 19.445999 162.103027 3.079 164.118362 2.2 165.070129 2.096 165.102356 2.211 167.085678 4.346 168.093811 1.523 169.099701 21.903 170.963654 2.253 171.080566 9.732 171.116943 4.43 172.088577 2.007 173.096359 37.167 173.132507 3.32 173.519196 1.188 173.526443 2.079 174.104279 1.784 175.112045 66.310997 178.078278 1.224 179.085968 5.221 180.093933 2.862 181.101456 7.962 182.109604 2.474 183.117126 10.626 185.096283 1.324 185.13266 3.401 187.112106 3.968 189.127304 1.361 193.101395 6.432 194.109161 4.661 195.117065 29.209999 196.125229 3.473 197.096603 1.879 197.132782 13.54 198.140961 4.393 199.111877 3.16 199.148407 2.838 201.127487 2.531 205.101395 2.21 207.117386 5.094 208.124954 4.546 209.132843 30.985001 210.091934 2.765 210.140732 14.327 211.11322 1.505 211.148544 19.921 213.128021 3.093 215.14357 6.35 217.122543 5.2 218.090897 1.383 219.116852 1.192 220.125214 8.008 221.133118 3.042 223.112869 2.297 223.149078 3.1 225.128174 2.33 225.16304 1.346 227.14357 3.97 233.133026 4.072 235.148712 20.473 237.127029 1.884 239.143692 3.711 241.158936 5.434 249.164413 3.202 250.170975 2.431 251.143814 12.832 251.17981 22.465 253.159271 36.431 267.174805 18.223 268.1828 37.298 269.190765 18.007999 275.17984 5.102 293.190918 21.1 296.178253 1.534 311.201569 100.0 335.150818 1.751 353.161499 9.783 371.223053 14.139 END IONS BEGIN IONS TITLE=CCMSLIB00010147484 PEPMASS=371.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nomegestrol acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 INCHIAUX=IIVBFTNIGYRNQY-YQLZSBIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147484 SCANS=17760 43.017784 87.110001 55.017857 3.575 55.054115 9.727 57.069759 5.346 59.04903 6.482 67.054001 13.269 69.069839 3.845 79.054077 9.46 81.06974 11.281 83.048965 12.218 85.064651 4.789 91.054031 36.530998 93.069717 17.868 95.049011 8.126 95.085335 13.574 97.064613 4.689 105.033272 4.365 105.069756 35.181999 107.048988 3.865 107.08535 13.342 109.064697 4.574 109.101006 7.624 111.080223 8.626 117.069801 10.057 118.064995 4.611 119.085358 18.993999 121.064705 9.433 121.10096 5.825 123.080307 8.47 125.10733 5.351 128.062195 6.604 129.069839 17.926001 131.075073 3.308 131.085495 44.335999 132.044037 7.107 133.064529 4.509 133.10112 69.285004 135.091843 4.511 137.09584 4.833 137.107208 6.881 141.070007 7.471 142.077637 28.174999 143.085587 30.983999 145.06485 4.956 145.101196 38.804001 147.080338 9.776 147.116898 12.209 149.095795 3.882 154.07695 4.459 155.085571 33.757 156.093567 4.012 157.064438 5.099 157.101227 58.011002 158.072617 18.438 159.080566 19.632999 159.117004 6.267 160.088593 3.489 161.096222 53.375999 162.103027 8.452 164.118576 5.45 165.070129 5.754 165.102081 4.949 167.085678 11.928 168.093811 4.181 169.100113 60.120998 170.963654 6.183 171.080551 26.714001 171.116943 12.16 172.088577 5.51 173.096375 89.573997 173.132599 9.112 173.519196 3.261 174.104279 4.897 175.11203 58.709999 178.078278 3.36 179.085968 14.332 180.093933 7.856 181.101349 21.856001 182.109604 6.791 183.117142 29.169001 185.13266 9.335 187.112061 3.941 193.101364 17.653999 194.109161 12.793 195.117096 80.178001 196.125229 9.532 197.097092 4.604 197.132782 37.167 198.140915 12.057 199.112396 3.47 199.148422 7.79 205.101395 6.065 207.117386 13.982 208.125 12.479 209.132965 54.214001 210.140808 28.548 211.113205 4.13 211.148697 25.976999 218.090897 3.795 219.116852 3.272 220.125183 21.98 221.13298 5.331 223.149216 8.51 225.128174 6.396 227.143707 4.614 233.132751 3.198 235.148895 26.882999 239.143143 5.659 249.164215 4.099 251.180099 8.938 253.159363 100.0 267.174866 12.379 268.183472 18.146 296.178253 4.21 END IONS BEGIN IONS TITLE=CCMSLIB00010147485 PEPMASS=371.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nomegestrol acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 INCHIAUX=IIVBFTNIGYRNQY-YQLZSBIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147485 SCANS=17761 43.017952 13.043 69.069733 1.942 81.070038 2.591 91.054276 3.014 93.070038 2.876 95.085602 5.365 99.080292 3.82 107.085594 4.998 109.101135 4.624 111.080383 4.193 119.085785 2.574 121.064964 4.109 121.10141 3.328 123.080582 2.244 125.107376 5.509 131.086014 3.603 132.044662 2.863 133.101288 20.113001 135.116852 1.89 137.096191 9.075 143.085693 4.291 145.101242 8.261 147.080673 5.246 147.11731 2.076 149.096619 2.642 151.112198 2.338 155.085846 4.766 157.101273 14.461 159.08046 4.616 159.116302 2.051 161.096222 17.598 164.118179 3.317 165.102585 3.334 169.098984 13.923 171.080627 13.734 171.116959 2.523 173.09639 56.049 173.132339 2.5 175.112076 100.0 181.101837 3.325 183.117096 3.038 185.096283 1.997 187.111969 5.983 189.127304 2.052 193.101517 2.01 195.117065 6.599 197.096191 2.834 197.132767 6.672 198.141113 2.363 199.111725 4.766 199.148392 3.835 201.12764 3.818 207.117386 3.283 208.124817 2.284 209.132767 43.151001 210.140686 21.606001 211.113235 2.161 211.148453 30.041 213.128082 4.664 215.143524 9.576 217.122711 7.842 220.125351 2.237 221.133118 3.926 223.112656 3.464 223.148804 2.491 225.16304 2.03 227.143326 5.987 233.132797 6.141 235.148529 30.874001 237.127029 2.841 239.143402 5.597 241.158905 8.195 249.164307 4.828 250.170975 3.666 251.143585 17.426001 251.179672 33.877998 253.159103 46.999001 267.174591 27.481001 268.182556 56.247002 269.190643 23.612 275.179443 4.667 293.190704 19.695999 311.20105 49.393002 335.150818 2.64 353.161285 6.431 END IONS BEGIN IONS TITLE=CCMSLIB00010147486 PEPMASS=371.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Nomegestrol acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 INCHIAUX=IIVBFTNIGYRNQY-YQLZSBIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147486 SCANS=17762 43.017807 1.707 95.085381 2.304 99.08017 1.949 107.085449 1.237 109.101105 1.529 125.107315 1.565 133.101257 5.743 137.096069 5.488 143.085709 1.274 145.101212 1.647 147.080505 1.535 149.716583 1.409 151.111786 1.945 155.085403 1.366 157.100845 2.304 161.095978 4.468 169.099045 3.961 171.080521 5.998 173.096298 22.709 173.526443 2.079 175.112 43.480999 187.112381 2.126 195.116562 1.818 197.096573 1.74 199.111801 1.947 201.127274 1.704 209.132843 30.985001 210.091934 2.765 210.140747 2.985 211.14859 10.943 213.12796 2.443 215.143631 3.609 217.122314 3.674 221.133194 3.042 223.11322 1.362 227.14386 2.519 233.133453 2.849 235.148834 14.303 239.144363 3.237 241.158966 3.995 249.164627 2.959 251.144028 12.832 251.179916 21.690001 253.159332 22.329 267.175079 14.245 268.183105 18.363001 269.190887 18.007999 275.180084 5.102 293.191071 21.1 311.201721 100.0 353.161591 9.783 371.223053 14.139 END IONS BEGIN IONS TITLE=CCMSLIB00010147487 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147487 SCANS=17763 41.015652 0.036 41.03867 0.302 41.267532 0.208 42.573864 0.104 50.015163 0.086 51.022995 0.735 55.018837 0.173 62.015247 0.113 62.018402 0.242 63.02298 0.775 65.038589 7.201 70.064934 0.086 74.015205 0.111 75.023048 0.055 76.030777 0.066 77.038651 0.246 78.046387 0.106 86.015182 0.116 87.023003 0.444 88.030861 0.04 89.038651 3.193 91.050804 0.053 91.054253 17.285 91.056831 0.249 91.05867 0.274 91.064545 0.098 91.06768 0.12 95.049232 0.183 98.015198 0.195 99.023018 0.067 100.030807 0.061 101.038742 0.047 102.046486 0.132 103.05423 0.101 104.049637 0.057 105.03363 0.238 105.044731 0.039 110.015182 0.119 111.02301 0.214 113.03862 0.251 114.029236 0.06 114.033974 7.872 114.046585 0.04 115.049599 0.039 115.054298 7.307 115.056343 0.078 115.059074 0.067 116.025787 0.06 116.049652 0.165 119.049271 0.062 119.08551 5.888 122.015228 0.162 123.023041 0.068 124.030785 0.072 126.046463 0.278 129.044952 0.088 132.044556 0.177 134.015182 0.074 135.023087 0.059 136.112091 1.596 137.038696 0.314 138.033951 0.082 138.0466 0.125 139.054321 5.78 139.05719 0.075 139.060532 0.04 140.049576 0.345 140.062164 0.075 141.044922 0.379 142.028931 0.26 148.030945 0.114 149.038773 0.176 149.710129 0.151 149.71373 0.069 149.71611 0.195 149.718292 0.06 150.046555 1.35 151.054504 0.201 152.06218 0.401 153.057449 0.05 159.055801 0.037 161.038757 0.607 162.034149 0.049 162.046585 0.804 163.050232 0.041 163.054382 8.484 163.062332 0.058 164.049713 0.55 164.062195 15.088 164.065292 0.149 164.070358 0.11 165.045456 0.036 165.049194 0.064 165.052414 0.034 165.054688 0.038 165.057144 0.147 165.059387 0.267 165.06189 0.709 165.070038 95.727997 165.073227 0.763 165.077713 0.527 165.080643 0.279 165.083054 0.133 165.085342 0.116 165.087662 0.045 165.089813 0.053 165.092194 0.041 165.096634 0.036 166.065323 0.515 166.073456 0.061 167.049271 0.035 168.057175 0.504 169.065048 0.309 170.023941 0.14 173.038803 0.086 173.517715 0.079 173.522049 0.092 173.524307 0.159 173.526779 0.105 173.531052 0.089 174.046661 1.201 175.041977 0.19 175.05455 0.315 176.062408 1.704 177.057648 0.395 177.070236 1.095 178.065659 0.105 184.076019 0.091 188.034515 0.877 190.065399 2.044 191.06012 0.037 191.063049 0.11 191.065506 0.046 191.073212 13.267 191.078354 0.039 191.083389 0.06 192.057114 0.058 192.075745 0.044 192.081039 6.218 193.065109 1.189 194.060272 0.05 195.080704 0.074 201.057724 0.251 202.065567 0.491 203.061905 0.045 203.073334 2.829 204.058609 0.07 204.070007 0.06 204.07225 0.058 204.081192 10.184 204.090271 0.035 204.092575 0.072 218.08432 0.158 219.068314 1.798 219.092148 0.518 220.026169 0.236 220.035782 0.186 220.052765 0.039 220.056213 0.14 220.059631 0.18 220.063431 0.459 220.066116 0.411 220.07608 75.084 220.086182 0.471 220.088669 0.573 220.092255 0.239 220.09964 0.079 220.109818 0.045 220.116425 0.173 220.126526 0.234 220.140961 0.095 221.0793 0.063 228.068588 0.143 229.076553 0.421 247.063278 0.099 247.087082 4.079 247.116608 0.074 248.009888 0.35 248.023987 0.221 248.033966 0.084 248.047134 0.137 248.051468 0.144 248.055756 0.723 248.058899 0.335 248.065292 0.081 248.070908 100.0 248.078339 0.038 248.082977 0.607 248.085999 0.6 248.090546 0.328 248.095047 0.103 248.098862 0.152 248.131378 0.338 248.1492 0.16 249.074371 0.081 258.123413 0.233 265.097534 7.593 266.081635 2.683 383.175934 5.821 END IONS BEGIN IONS TITLE=CCMSLIB00010147488 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147488 SCANS=17764 42.573864 0.196 55.017456 0.142 62.01545 0.212 62.019512 0.22 65.038666 0.304 70.064934 0.162 91.05426 29.174 91.05938 0.516 91.064545 0.185 91.06768 0.227 114.033974 0.591 119.085503 11.118 136.112091 3.013 149.710129 0.284 165.070175 15.993 173.517715 0.149 173.523788 0.21 173.526871 0.199 173.531052 0.169 188.034332 0.476 191.073349 0.651 192.081161 2.883 193.065109 0.625 203.07341 0.183 204.058609 0.132 204.081329 8.537 219.068268 0.694 220.026169 0.445 220.035782 0.351 220.076157 60.889999 220.116425 0.326 220.126526 0.442 220.140961 0.18 229.077286 0.16 247.087082 3.777 247.116608 0.139 248.009888 0.661 248.023987 0.417 248.070877 100.0 248.131378 0.639 248.1492 0.302 258.123413 0.441 265.097534 14.337 266.081665 5.067 383.175934 10.991 END IONS BEGIN IONS TITLE=CCMSLIB00010147489 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147489 SCANS=17765 55.017456 0.233 65.038666 0.5 70.065117 0.241 91.054291 47.912998 91.059341 0.848 91.064545 0.304 91.06768 0.373 114.033974 0.97 119.085754 2.767 165.070175 26.264999 173.531052 0.277 188.034332 0.781 191.073349 1.069 192.081161 4.734 193.065109 1.026 203.07341 0.301 204.058609 0.217 204.081329 14.021 219.068268 1.14 220.026169 0.73 220.035782 0.577 220.076157 100.0 220.116425 0.536 220.126526 0.727 220.140961 0.296 229.077286 0.263 247.08728 5.272 248.071091 65.710999 248.132355 0.435 266.081848 3.363 END IONS BEGIN IONS TITLE=CCMSLIB00010147490 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147490 SCANS=17766 62.01545 0.212 62.019512 0.22 70.064934 0.142 91.054161 7.979 91.059525 0.129 119.08551 11.118 136.112122 0.931 173.517715 0.149 173.526947 0.18 220.076065 0.665 247.086899 3.777 247.116608 0.139 248.009674 0.661 248.024017 0.417 248.070786 100.0 248.130829 0.639 248.1492 0.302 265.097473 4.439 266.081604 5.067 383.175415 0.746 END IONS BEGIN IONS TITLE=CCMSLIB00010147491 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147491 SCANS=17767 42.573864 0.327 70.064774 0.27 91.054108 3.686 119.085442 12.479 136.112076 5.033 149.710129 0.475 173.523788 0.351 173.526794 0.332 247.087112 3.852 248.010284 0.61 248.023926 0.454 248.070877 100.0 248.131653 0.612 258.123413 0.736 265.097565 23.945 266.081635 8.147 383.175995 18.357 END IONS BEGIN IONS TITLE=CCMSLIB00010147492 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147492 SCANS=17768 55.017456 0.233 65.038666 0.5 70.064972 0.234 91.054298 47.912998 91.059341 0.848 91.064545 0.304 91.06768 0.373 114.033974 0.97 119.085739 2.767 165.07016 26.264999 173.530777 0.277 188.034332 0.781 191.073395 1.069 192.081116 4.734 193.065109 1.026 203.07341 0.301 204.058609 0.217 204.081299 14.021 219.068268 1.14 220.026169 0.73 220.035782 0.577 220.076126 100.0 220.116425 0.536 220.126526 0.727 220.140961 0.296 229.077286 0.263 247.08725 5.272 248.07106 65.710999 248.132355 0.435 266.081757 3.363 END IONS BEGIN IONS TITLE=CCMSLIB00010147493 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147493 SCANS=17769 62.01545 0.212 62.019512 0.22 91.054214 7.979 91.059525 0.129 119.085556 11.118 136.112167 0.931 173.526947 0.18 220.076065 0.665 247.086929 3.777 247.116608 0.139 248.009674 0.661 248.024017 0.417 248.070755 100.0 248.130829 0.639 248.1492 0.302 265.097473 4.439 266.081543 5.067 383.175415 0.746 END IONS BEGIN IONS TITLE=CCMSLIB00010147494 PEPMASS=383.175 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=MCE-DRUG NAME=Talnetant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 INCHIAUX=BIAVGWDGIJKWRM-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147494 SCANS=17770 42.573864 0.327 91.054153 3.686 119.085495 12.479 136.112122 5.033 149.710129 0.475 173.523788 0.351 247.087128 3.852 248.010284 0.61 248.023926 0.454 248.070908 100.0 248.131653 0.612 258.123016 0.285 265.097595 23.945 266.081726 8.147 383.175934 18.357 END IONS BEGIN IONS TITLE=CCMSLIB00010147495 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147495 SCANS=17771 40.683987 2.161 40.908062 0.863 41.038635 2.842 43.054276 4.046 51.023029 2.062 53.038662 4.398 77.038597 3.985 78.033813 1.374 79.05423 4.251 80.049438 8.441 89.038597 1.222 91.054207 2.774 93.044724 0.934 95.049164 4.558 95.060326 3.58 96.044365 1.39 104.049492 6.671 105.044731 2.343 105.057381 1.558 106.06514 7.956 107.049194 0.932 107.060402 1.974 115.054283 1.598 116.049484 2.242 117.033371 1.587 118.065094 1.918 121.039574 1.145 127.054237 2.519 128.04953 1.47 128.062088 5.407 129.04483 1.414 129.069962 2.679 130.065262 1.14 131.024048 0.95 131.060471 5.282 132.031921 0.963 132.068283 1.567 133.039658 0.941 133.075928 2.646 138.046417 1.076 139.054306 6.081 140.0495 8.433 141.057343 2.401 142.052628 1.659 143.060501 1.091 145.06485 5.77 145.076126 1.291 146.07132 1.831 147.055359 3.224 147.079193 7.716 149.712555 2.306 149.715591 6.367 149.717651 5.68 151.05423 0.908 152.062088 14.9 153.057343 3.32 153.069901 4.966 154.065155 18.393999 155.060364 5.319 156.055634 9.113 156.080872 1.114 157.052322 1.108 157.063446 1.813 158.071396 3.488 164.049576 5.568 165.057434 5.713 166.052689 4.518 166.065323 11.424 167.060638 1.493 167.073181 2.504 168.068375 4.034 168.081009 4.885 169.064758 2.291 169.076141 2.825 169.088974 1.295 170.060013 0.993 170.08403 2.001 173.51976 2.637 173.521881 2.976 173.524124 3.006 173.526932 2.755 173.53067 2.238 175.074524 2.502 178.052368 0.997 178.065277 4.004 179.060562 5.884 179.07309 3.845 180.068314 4.655 180.081024 11.732 181.076187 20.162001 182.084091 1.522 183.079315 3.253 183.091919 10.35 184.075439 1.818 184.087189 2.202 185.071228 0.938 191.060501 4.237 191.069046 9.417 192.055862 1.352 192.068405 9.311 193.063614 32.833 193.076233 16.334 194.071426 6.856 194.084137 3.891 195.079254 9.23 195.091858 3.764 196.075821 1.015 196.087173 1.532 198.09137 0.93 198.104263 1.735 201.053604 1.54 205.076263 2.842 206.071503 10.544 207.079315 13.829 208.075882 24.961 208.087234 36.698002 209.071274 4.351 209.095047 4.443 210.102921 35.909 211.074509 2.437 211.087021 7.018 212.070938 2.011 218.071594 1.814 219.055313 0.869 219.066742 2.337 219.079483 1.386 220.074402 5.925 220.087662 6.224 221.058868 1.767 221.071243 2.037 221.075058 3.124 221.082428 10.814 221.095016 1.401 222.090378 32.535999 223.086487 0.984 224.070892 1.433 226.087112 6.457 226.09761 1.696 227.081818 1.978 233.082687 1.424 234.090347 4.68 235.098282 66.458 236.08226 36.818001 236.106308 9.448 237.066147 2.549 237.069672 2.695 237.113998 58.066002 238.061554 1.297 238.097229 5.968 239.069168 10.836 239.081482 2.811 239.129395 1.541 240.077103 1.074 245.081879 1.862 247.061661 3.459 248.069992 12.012 249.077667 3.121 250.085739 1.914 253.097626 1.031 253.109299 10.097 254.092529 6.815 263.093292 46.530998 263.125549 1.645 264.077026 5.417 264.102356 2.49 265.072357 4.088 265.084869 1.314 265.108673 18.457001 266.080231 18.105 266.092224 1.266 267.088806 2.749 279.08847 1.041 280.095734 3.146 280.124359 1.711 281.103638 83.849998 283.119293 13.32 290.103851 1.355 291.088104 47.235001 291.125488 1.764 293.10376 15.756 295.156769 8.809 305.142059 2.616 307.14389 7.695 309.09845 77.977997 322.166809 17.118 348.145477 35.001999 350.16095 59.923 366.155914 100.0 368.171631 64.802002 407.218964 70.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010147496 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147496 SCANS=17772 40.682831 1.932 40.683987 2.161 80.049309 5.927 91.054192 2.218 106.065079 4.956 118.065094 1.918 131.060562 3.153 133.075653 1.95 147.079117 7.716 149.712357 2.306 153.06987 2.025 154.065125 2.292 156.055725 1.885 157.063171 1.813 158.071609 2.986 166.06543 6.986 167.0737 2.131 168.081192 4.709 169.076126 2.181 173.51976 2.637 173.521774 2.976 173.5271 2.755 173.53067 2.238 175.074524 2.502 180.081238 6.899 181.076309 6.224 183.092056 9.712 192.068954 3.192 193.07637 16.334 194.084656 3.258 195.079193 5.949 198.104263 1.735 207.079361 2.536 208.075928 20.139 208.088043 15.699 209.07196 2.949 209.095047 2.911 210.103043 35.909 211.087219 7.018 220.073746 4.246 220.088257 6.224 221.075058 3.124 222.090485 32.535999 226.087357 6.457 234.090698 4.549 235.098572 66.458 236.082474 36.818001 236.10675 9.448 237.069672 2.695 237.114151 58.066002 238.097229 5.968 245.081879 1.862 248.070862 12.012 249.077667 3.121 250.085739 1.914 253.109299 10.097 263.093536 46.530998 263.125549 1.645 264.077087 2.016 264.102356 2.49 265.108795 18.457001 266.081451 3.768 267.088806 2.749 280.124359 1.711 291.088348 47.235001 291.125488 1.764 293.103943 15.756 295.156891 8.809 305.142059 2.616 307.14389 7.695 322.166931 17.118 348.145447 30.426001 350.160919 59.923 366.155853 100.0 368.171692 42.216999 407.218964 70.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010147497 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147497 SCANS=17773 80.049309 8.919 91.054192 3.337 106.065079 7.457 118.065094 2.886 131.060562 4.745 133.075653 2.934 147.079117 11.611 149.712357 3.469 153.06987 3.046 154.065125 3.449 156.055725 2.836 157.063171 2.729 158.071609 4.494 166.06543 10.512 167.0737 3.206 168.081192 7.086 169.076126 3.282 173.521774 4.478 175.074524 3.765 180.081238 10.381 181.076309 9.365 183.092056 14.613 192.068954 4.803 193.07637 24.577 194.084656 4.903 195.079193 8.952 198.104263 2.611 207.079361 3.817 208.075928 30.302999 208.088043 23.622 209.07196 4.437 209.095047 4.38 210.103043 54.032001 211.087219 10.56 220.073746 6.389 220.088257 9.366 221.075058 4.701 222.090485 48.957001 226.087357 9.716 234.090698 6.845 235.098572 100.0 236.082474 55.401001 236.10675 14.217 237.069672 4.055 237.114227 87.372002 238.097229 8.981 245.081879 2.801 248.070862 18.073999 249.077667 4.696 250.085739 2.88 253.109299 15.193 263.093536 70.014999 263.125549 2.476 264.077087 3.033 264.102356 3.746 265.108948 27.771999 266.081451 5.67 267.088806 4.137 280.124359 2.575 291.088867 54.084 293.104431 15.119 295.156891 13.255 305.142059 3.936 307.14389 11.579 322.167542 25.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010147498 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147498 SCANS=17774 40.682831 1.985 40.684872 2.221 173.51976 2.709 237.113541 6.21 263.093323 3.01 265.108521 11.245 291.088013 48.530998 291.125488 1.812 293.103638 16.188 322.165955 6.621 348.145599 31.261 350.161102 61.567001 366.156006 100.0 368.171814 43.375 407.21936 5.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147499 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147499 SCANS=17775 40.683022 1.978 173.5271 2.755 173.53067 2.238 291.087769 3.246 293.104095 2.204 322.165405 2.491 348.144928 8.015 350.160645 42.777 366.155731 100.0 368.171478 18.886 407.218933 70.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010147500 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147500 SCANS=17776 80.049309 8.919 91.054192 3.337 106.065079 7.457 118.065094 2.886 131.060562 4.745 133.075653 2.934 147.079117 11.611 153.06987 3.046 154.065125 3.449 156.055725 2.836 157.063171 2.729 158.071609 4.494 166.06543 10.512 167.0737 3.206 168.081192 7.086 169.076126 3.282 173.521774 4.478 175.074524 3.765 180.081238 10.381 181.076309 9.365 183.092056 14.613 192.068954 4.803 193.07637 24.577 194.084656 4.903 195.079193 8.952 198.104263 2.611 207.079361 3.817 208.075928 30.302999 208.088043 23.622 209.07196 4.437 209.095047 4.38 210.103043 54.032001 211.087219 10.56 220.073746 6.389 220.088257 9.366 221.075058 4.701 222.090485 48.957001 226.087357 9.716 234.090698 6.845 235.098557 100.0 236.082474 55.401001 236.10675 14.217 237.069672 4.055 237.114243 87.372002 238.097229 8.981 245.081879 2.801 248.070862 18.073999 249.077667 4.696 250.085739 2.88 253.109299 15.193 263.093567 70.014999 263.125549 2.476 264.077087 3.033 264.102356 3.746 265.108948 27.771999 266.081451 5.67 267.088806 4.137 280.124359 2.575 291.088867 54.084 293.104431 15.119 295.156891 13.255 305.142059 3.936 307.14389 11.579 322.167542 25.757999 END IONS BEGIN IONS TITLE=CCMSLIB00010147501 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147501 SCANS=17777 40.682831 1.985 40.684872 2.221 173.52005 2.709 237.113541 6.21 263.093323 3.01 265.108521 11.245 291.088013 48.530998 291.125488 1.812 293.103638 16.188 322.165955 6.621 348.145599 31.261 350.161072 61.567001 366.156006 100.0 368.171783 43.375 407.21936 5.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147502 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=MCE-DRUG NAME=BMS-582949 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147502 SCANS=17778 40.683022 1.978 173.5271 2.755 291.087769 3.246 293.104095 2.204 322.165405 2.491 348.144928 8.015 350.160645 42.777 366.15567 100.0 368.171478 18.886 407.218964 70.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010147503 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=XL019 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1 INCHIAUX=ISOCDPQFIXDIMS-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147503 SCANS=17779 65.038551 1.627 67.029022 0.721 69.044685 2.748 70.064827 100.0 70.069244 3.816 70.071465 2.832 91.0541 2.466 92.049416 1.448 94.039986 1.136 116.0495 2.885 117.057304 2.351 118.065063 10.232 119.060333 1.411 130.065063 0.98 131.060364 1.979 132.068222 5.741 133.075958 0.764 134.06015 1.673 142.052628 0.763 143.060364 3.672 144.055573 0.788 145.076019 1.236 149.034363 2.411 149.704926 1.115 149.714005 3.401 149.717117 4.363 149.72113 1.705 149.727356 1.088 149.729416 1.115 153.044662 1.283 158.071274 1.139 163.099304 2.88 164.049683 0.764 170.071426 4.248 173.515808 1.691 173.518219 1.925 173.521652 1.372 173.525833 2.578 173.529404 2.413 177.102997 1.484 178.110458 4.46 184.087173 0.796 185.082443 1.041 187.097977 38.615002 188.049591 0.998 188.081985 2.785 190.065247 1.128 260.118317 0.749 261.113983 3.973 284.150116 4.687 290.140106 1.551 294.088165 1.982 300.124207 0.77 301.132446 0.877 302.14032 18.124001 303.147797 1.702 304.156586 2.101 311.114655 4.023 348.181885 58.389999 445.23465 24.676001 END IONS BEGIN IONS TITLE=CCMSLIB00010147504 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=XL019 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1 INCHIAUX=ISOCDPQFIXDIMS-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147504 SCANS=17780 70.064827 100.0 70.069244 3.816 70.071465 2.832 91.053947 2.076 118.064896 2.964 149.034363 2.411 163.099304 2.88 173.515808 1.691 173.518219 1.925 173.529404 2.413 177.102997 1.484 178.110458 4.46 187.097931 10.952 261.113983 3.973 284.150116 4.687 290.140106 1.551 294.088165 1.982 302.140564 7.254 304.157349 2.017 311.114655 4.023 348.18219 31.790001 445.23465 24.676001 END IONS BEGIN IONS TITLE=CCMSLIB00010147505 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=XL019 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1 INCHIAUX=ISOCDPQFIXDIMS-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147505 SCANS=17781 70.064934 100.0 70.069199 1.893 70.07177 1.752 91.054008 2.235 118.064896 3.191 149.034363 2.595 163.099304 3.1 173.518219 2.072 177.102997 1.597 178.110458 4.801 187.098206 11.789 261.113983 4.277 290.140106 1.669 302.14093 7.809 304.157349 2.171 348.182953 18.299 END IONS BEGIN IONS TITLE=CCMSLIB00010147506 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=XL019 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1 INCHIAUX=ISOCDPQFIXDIMS-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147506 SCANS=17782 70.064781 80.264999 173.515808 6.854 187.097778 15.265 284.150116 18.995001 311.114655 16.304001 348.181854 22.761999 445.23468 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147507 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=XL019 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1 INCHIAUX=ISOCDPQFIXDIMS-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147507 SCANS=17783 70.064743 100.0 70.069267 3.816 70.071289 2.832 91.053864 1.618 173.529404 2.413 187.097656 8.394 294.088165 1.982 302.139893 3.777 348.181824 31.790001 445.234344 1.874 END IONS BEGIN IONS TITLE=CCMSLIB00010147508 PEPMASS=533.223 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=MCE-DRUG NAME=1034616-18-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147508 SCANS=17784 42.033852 1.894 44.049526 0.449 46.130634 0.196 54.033852 0.626 55.041664 1.716 56.049423 4.11 57.057323 0.872 58.06496 10.623 59.244896 0.399 59.248562 0.557 67.041527 0.501 68.049347 0.65 70.059708 1.025 70.064835 100.0 70.069221 4.617 70.071533 2.911 70.073837 1.03 71.072868 1.525 72.080498 1.274 81.044693 0.486 82.052513 0.762 82.064941 3.756 83.060196 1.717 84.08046 0.419 88.055573 0.378 96.068146 0.382 96.080528 0.884 97.075844 7.283 98.083557 2.436 117.05722 0.233 118.065117 0.177 130.06517 1.66 131.060394 0.328 131.072815 0.59 132.068222 0.218 133.076019 0.251 144.080872 0.491 145.076065 0.808 146.071381 0.186 146.083801 0.185 149.70636 0.382 149.713379 0.335 149.715424 1.855 149.718216 0.66 149.721527 0.467 149.727325 0.277 156.055817 0.167 156.068222 0.291 157.07608 0.692 158.084015 0.205 160.087189 0.24 169.076279 0.164 170.071518 0.219 171.091736 0.478 172.087158 0.187 172.099579 0.577 173.107574 0.303 173.520828 0.167 173.524216 0.782 173.52774 0.796 173.53186 0.38 184.087082 0.206 185.082596 0.352 185.107697 0.44 199.097839 0.283 199.122589 0.468 200.082031 0.424 203.092712 0.458 215.092819 0.172 216.088165 0.216 223.098053 0.343 227.093262 0.359 257.088135 0.438 271.0979 0.184 272.106079 0.264 273.11319 0.935 274.110535 0.802 275.113373 0.391 286.110321 0.514 287.12442 0.539 288.124542 0.665 289.096161 1.307 290.140594 0.36 299.129028 0.181 300.123962 0.724 301.119934 5.539 302.13678 0.453 303.137543 0.508 304.119843 0.165 305.11499 0.257 313.121765 0.553 314.133484 0.617 314.140228 0.203 315.135803 1.773 316.119263 0.2 317.114807 0.189 317.15213 0.926 327.13623 0.954 328.11972 0.187 329.114716 1.074 329.151764 0.883 331.130249 0.617 331.169006 0.591 333.121155 0.508 341.151031 0.486 343.130341 1.277 344.125458 0.397 345.145538 0.741 355.129669 1.067 356.161469 1.014 357.14743 0.638 357.171936 0.721 358.140503 0.173 358.148102 0.507 359.122742 0.533 359.162994 0.197 359.167328 0.478 361.140137 0.186 369.146912 0.872 370.141479 0.342 370.17804 0.494 371.161224 0.313 371.185425 0.781 372.151093 0.363 372.156769 0.219 372.198364 0.366 373.140778 2.492 373.200806 0.602 375.156494 0.365 385.160645 0.78 386.172485 0.562 387.157562 2.454 388.151306 0.192 388.18811 0.371 389.172882 0.23 399.156921 0.154 400.14978 0.608 402.166901 1.137 402.203339 0.171 403.213684 0.357 412.188599 1.23 414.167847 0.596 415.17511 11.625 416.182831 1.061 429.190552 0.264 430.198334 4.683 431.206299 6.686 443.146271 0.634 443.153503 0.458 455.14389 0.361 472.168579 0.611 473.154388 1.678 486.185364 0.434 498.186584 0.535 501.172333 2.738 516.195618 9.831 533.222778 28.294001 534.208008 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010147509 PEPMASS=533.223 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=MCE-DRUG NAME=1034616-18-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147509 SCANS=17785 42.033772 1.894 44.049526 0.449 56.049335 4.11 58.06493 10.623 59.244896 0.399 59.248562 0.557 67.041481 0.501 68.049294 0.65 70.059708 1.025 70.064789 100.0 70.069221 4.617 70.071533 2.911 70.073837 1.03 71.072861 1.525 72.080498 1.274 82.052544 0.553 82.064812 3.756 83.06015 1.717 84.08046 0.419 88.055573 0.378 96.080383 0.884 97.075661 7.073 98.083527 2.436 130.065369 0.572 131.072784 0.59 144.080978 0.491 145.076065 0.47 149.71492 0.506 171.091629 0.478 172.099457 0.577 173.528519 0.796 173.53186 0.38 185.082596 0.352 185.107697 0.44 199.122589 0.468 203.092712 0.458 227.093506 0.359 257.088135 0.438 273.11264 0.935 274.110779 0.802 275.113373 0.391 286.110321 0.514 287.12442 0.539 288.124359 0.665 289.0961 1.307 290.140594 0.36 300.123474 0.724 301.119934 5.539 302.13678 0.453 303.137543 0.508 313.122925 0.553 314.133484 0.617 315.135864 1.773 317.15213 0.926 327.13623 0.954 329.114716 1.074 329.151764 0.883 331.130066 0.617 331.169006 0.591 333.121155 0.508 341.151031 0.486 343.130493 1.277 345.144867 0.521 355.129608 1.067 356.161377 1.014 357.148499 0.638 357.171936 0.721 358.148102 0.507 359.122742 0.533 359.167328 0.478 369.146912 0.872 370.17804 0.494 371.185425 0.781 372.151093 0.363 372.198364 0.366 373.140717 2.492 373.200806 0.602 375.156494 0.365 385.160645 0.78 386.17215 0.562 387.157898 2.454 400.14978 0.608 402.166901 1.137 403.213684 0.357 412.188599 1.23 414.168304 0.596 415.175385 7.894 416.182495 0.585 430.198212 4.254 431.206451 5.614 443.146271 0.634 443.153503 0.458 455.14389 0.361 472.168579 0.611 473.154388 1.678 486.185364 0.434 498.186584 0.535 501.172333 2.738 516.195435 9.831 533.222778 28.294001 534.208008 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010147510 PEPMASS=533.223 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=MCE-DRUG NAME=1034616-18-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147510 SCANS=17786 42.033848 2.077 44.049526 0.493 56.049423 4.507 58.065033 11.65 67.041481 0.55 68.049294 0.713 70.06498 100.0 70.069122 1.563 70.071945 1.604 70.073853 0.995 71.072861 1.673 72.080627 1.398 82.052544 0.607 82.064957 4.119 83.060234 1.883 84.080666 0.459 88.055573 0.415 96.080635 0.611 97.07589 7.634 98.083702 2.671 130.065369 0.628 131.072784 0.647 144.080978 0.538 145.076065 0.515 171.091461 0.524 172.099457 0.632 173.528152 0.873 185.082596 0.386 185.107849 0.483 199.12323 0.514 203.092712 0.503 227.093506 0.393 273.11264 1.026 274.110779 0.879 275.113373 0.429 286.110321 0.563 287.12442 0.591 288.124359 0.73 289.0961 1.434 290.140594 0.395 300.123474 0.794 301.120087 6.075 302.13678 0.497 303.137543 0.558 313.122925 0.606 314.133484 0.677 315.135864 1.945 317.15213 1.016 327.13623 1.046 329.114716 1.178 329.151764 0.969 331.130066 0.677 331.169006 0.649 333.121155 0.557 341.151031 0.533 343.131134 1.401 345.144867 0.572 355.1297 1.171 356.161377 1.112 357.148499 0.7 357.171936 0.79 358.148102 0.556 359.122162 0.585 359.167328 0.524 369.14743 0.956 370.17804 0.542 371.185089 0.857 372.151093 0.398 372.198364 0.401 373.141235 2.131 373.200806 0.66 385.160645 0.855 386.17215 0.616 387.15918 1.983 400.14978 0.667 402.167053 0.596 403.213684 0.392 412.189819 0.559 414.168304 0.654 415.17572 8.658 416.182495 0.642 430.197845 0.738 431.207062 4.452 443.153503 0.503 END IONS BEGIN IONS TITLE=CCMSLIB00010147511 PEPMASS=533.223 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=MCE-DRUG NAME=1034616-18-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147511 SCANS=17787 59.244896 1.41 59.248562 1.968 149.71492 1.787 173.528992 2.215 516.195007 4.756 533.222778 100.0 534.208008 2.099 END IONS BEGIN IONS TITLE=CCMSLIB00010147512 PEPMASS=533.223 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=MCE-DRUG NAME=1034616-18-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147512 SCANS=17788 42.033646 1.178 56.049118 1.701 58.064762 6.366 70.059708 1.025 70.064621 100.0 70.069252 4.617 70.071327 2.911 70.07383 1.03 72.080162 0.483 82.064545 2.109 83.059937 0.698 84.080238 0.385 96.080231 0.884 97.075432 7.073 98.083267 1.65 171.091858 0.349 173.53186 0.38 185.107498 0.36 199.121902 0.434 257.088135 0.438 301.11908 0.963 343.128906 0.507 355.129364 0.495 359.123627 0.363 369.146027 0.489 371.185944 0.508 373.14032 2.492 375.156494 0.365 387.156952 2.454 402.16684 1.137 412.18811 1.23 415.174988 6.717 430.198273 4.254 431.206024 5.614 443.146271 0.634 455.14389 0.361 472.168579 0.611 473.154388 1.678 486.185364 0.434 498.186584 0.535 501.172333 2.738 516.195496 9.831 533.221741 0.567 END IONS BEGIN IONS TITLE=CCMSLIB00010147513 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- INCHIAUX=WPMJNLCLKAKMLA-VVPTUSLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147513 SCANS=17789 41.038765 0.571 42.034019 0.157 43.017975 0.287 44.979473 0.443 51.023117 0.194 53.038696 1.896 55.017948 1.755 55.054302 5.816 57.069954 0.922 58.995094 0.962 59.990314 0.138 63.022938 0.157 65.038658 0.446 66.046494 0.135 67.054291 1.945 68.979378 0.273 69.069931 1.031 70.995132 0.192 71.531929 0.161 72.044456 0.174 73.010712 0.152 75.02298 0.113 76.033272 0.183 77.038651 0.823 78.033806 0.116 79.054314 12.295 80.049545 0.423 81.033577 0.549 81.057419 0.109 81.069962 19.283001 81.072754 0.116 82.065224 0.145 83.049255 0.178 84.044472 0.249 85.01075 0.197 87.022942 0.131 89.038574 0.247 91.054298 3.272 92.062164 0.237 93.057411 0.25 93.070015 0.385 94.065247 1.576 94.995049 0.545 95.049232 2.557 95.073158 0.131 97.010735 1.214 97.064873 5.007 97.101234 5.256 98.015129 0.237 99.022964 0.123 102.046448 0.223 103.05426 0.696 104.049522 0.77 105.044907 0.236 105.070023 0.719 106.065247 0.389 106.077881 0.117 106.99501 0.196 107.049232 1.064 107.085625 0.376 108.080933 0.112 109.010872 0.249 109.064934 0.149 110.006134 0.108 110.06015 0.232 111.022972 0.156 111.026451 0.551 112.021675 0.165 115.054329 0.799 116.0495 0.142 116.062248 0.394 117.057404 0.273 117.070015 1.675 118.065216 0.947 118.07769 0.116 119.073067 0.673 119.085701 0.701 120.002815 0.109 120.080894 0.233 121.010712 0.492 122.015114 0.124 122.018471 0.146 122.060181 2.063 123.026421 0.718 124.021675 0.959 125.042122 0.958 126.037354 0.11 128.049515 0.306 128.062164 0.623 129.057373 0.113 129.069992 1.07 130.065231 2.421 130.07753 0.493 131.073151 0.432 131.085709 1.357 132.080902 1.291 132.093491 0.533 133.088806 0.293 134.018646 0.164 134.096588 0.371 135.026413 0.967 136.021713 0.295 136.034317 0.255 136.075943 0.103 137.038635 0.154 137.042114 0.532 138.03743 0.156 139.05426 0.301 140.049515 0.346 140.070786 0.251 141.057327 0.139 141.070084 0.237 142.065414 0.111 142.077866 0.27 143.073151 0.444 143.085724 0.201 144.080933 2.076 145.010818 0.137 145.064896 0.174 145.08873 1.546 146.018585 0.204 146.06012 0.143 146.096603 0.8 147.026489 0.716 147.104477 0.345 148.021622 1.191 148.034363 1.057 148.075668 0.127 149.029602 0.314 149.038635 0.11 149.04216 0.617 149.701004 0.119 149.709305 0.175 149.711761 0.118 149.713898 0.387 149.716156 0.666 149.72023 0.161 149.724411 0.207 150.000717 0.118 150.037369 0.424 150.046509 0.566 150.050079 0.453 151.054169 0.205 151.057816 0.337 152.016647 0.104 152.049576 0.171 152.05307 0.224 152.062134 0.349 153.057388 0.333 154.065292 0.359 155.073212 0.17 155.085693 0.158 156.080978 0.432 157.088776 0.336 158.072845 0.137 158.096619 0.311 159.104538 0.328 160.021851 0.207 160.075958 1.679 161.038651 0.432 161.042114 0.767 162.037369 2.43 162.046539 0.326 162.050079 0.396 163.045212 7.881 163.054382 1.164 163.057953 0.653 164.016968 0.109 164.049667 0.209 164.053116 1.078 164.062225 0.204 165.057541 0.14 165.060989 0.27 165.070068 0.419 165.073547 2.839 166.065338 0.344 166.068787 0.263 167.073196 0.382 167.085876 0.206 168.08107 0.691 169.010712 0.135 169.065002 0.329 169.088882 0.416 170.060196 0.126 170.096786 0.907 171.02655 0.202 171.104477 0.144 172.02179 0.253 172.112595 0.114 173.029633 0.219 173.042313 0.163 173.523071 0.404 173.525894 0.393 174.037643 0.385 174.091568 0.136 175.045471 0.259 175.057938 0.588 175.099518 0.251 176.016815 0.109 176.049591 0.265 176.053223 0.536 176.062241 0.422 176.06575 0.134 177.057541 1.174 177.061035 0.622 177.073669 0.38 178.032471 0.47 178.065384 1.402 178.068832 0.601 178.078125 0.201 179.073257 0.187 179.076553 0.403 179.085892 0.314 180.048019 0.152 180.081024 0.241 180.084488 2.415 181.089005 0.389 182.096832 1.002 182.109329 0.146 183.104599 0.457 184.021744 0.207 184.034439 0.179 184.076294 0.134 184.112411 0.436 185.029633 0.199 185.042313 0.364 185.120209 0.398 186.037476 0.713 186.050064 0.157 187.045319 0.349 187.058029 0.138 188.0168 0.102 188.049545 0.116 188.053207 1.724 189.057495 0.43 189.06102 0.129 189.070114 0.383 189.073547 0.176 190.032532 0.172 190.065338 1.461 190.068787 0.37 191.040146 2.025 191.073196 1.019 191.085709 0.104 192.048065 0.197 192.081024 0.265 192.084473 2.259 192.093521 0.104 193.055954 0.82 193.088989 0.128 193.101608 0.245 194.060547 0.13 194.09668 0.546 194.10936 0.108 195.026611 0.298 195.104584 0.66 196.021835 0.255 196.076141 0.112 196.112427 1.358 197.029663 0.266 197.042252 0.114 197.120422 0.506 198.03743 0.342 198.050323 0.133 198.128036 0.329 199.045364 0.435 199.057861 0.221 200.016815 0.16 200.053177 1.385 200.065582 0.114 201.057709 0.186 201.06105 1.781 202.032532 0.654 202.06543 0.592 202.068985 0.827 203.040375 0.293 203.073227 0.793 203.076706 0.344 203.089355 0.141 204.048248 0.222 204.081085 2.119 204.084656 0.219 205.088989 0.617 206.04071 0.211 206.063828 20.25 206.096725 0.315 207.104706 0.149 208.03447 0.494 208.079544 9.283 208.112442 0.323 209.029785 0.299 209.120407 0.31 210.037567 1.172 210.09169 0.116 210.128143 1.644 211.045303 0.203 211.058044 0.234 211.099792 0.109 211.135803 0.382 212.053223 1.128 212.066055 0.191 213.060989 0.803 213.073715 0.098 214.032532 1.24 214.065567 0.215 214.068924 2.667 215.040894 0.17 215.073395 0.334 215.076813 0.825 215.089157 0.114 216.048218 0.604 216.081146 0.784 216.084686 2.804 217.056107 1.391 217.092545 0.21 218.063797 0.848 218.100281 1.692 220.079529 0.224 220.11261 0.92 222.128281 0.12 223.045456 0.254 223.099594 0.097 224.074432 0.59 224.144073 0.689 225.151779 1.056 226.068878 0.68 226.08165 0.142 227.076797 1.398 227.089417 0.4 228.048187 1.576 228.084656 2.119 229.056122 2.549 229.092484 1.507 230.063965 1.619 230.100357 1.771 231.108154 0.297 232.079681 3.627 234.128342 0.317 235.135803 0.428 236.053238 0.292 236.107513 0.104 237.060974 0.596 237.115189 0.173 238.068985 7.654 238.12323 1.27 239.07724 0.098 240.084442 0.16 241.092316 0.151 241.104965 0.238 242.063828 0.715 242.100311 2.559 243.071777 0.835 243.108185 1.732 244.079681 7.221 244.115967 3.533 245.087463 0.472 246.080627 0.216 250.069016 0.262 251.076584 0.228 252.084595 10.971 252.13855 0.626 253.092468 8.186 253.1465 0.566 254.063782 0.185 254.100098 0.396 256.079437 6.586 256.112396 0.21 256.115967 0.218 257.123932 0.185 258.095367 1.346 258.131561 10.415 266.100342 0.355 268.079681 0.184 268.099304 0.14 268.109131 0.293 268.116089 20.246 269.123871 0.353 270.095245 10.988 271.10318 11.625 276.142151 0.407 284.111145 0.186 286.090729 0.231 286.102478 0.217 286.107849 0.509 286.111908 0.377 286.119415 0.694 286.126648 83.242996 286.141693 0.422 286.145325 0.649 286.156097 0.152 304.055023 0.593 304.110352 0.235 304.116821 0.496 304.121155 0.679 304.128937 0.548 304.137115 100.0 304.158051 0.473 304.200684 0.481 304.21936 0.655 304.243042 0.315 305.139038 0.258 322.148529 0.356 END IONS BEGIN IONS TITLE=CCMSLIB00010147514 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- INCHIAUX=WPMJNLCLKAKMLA-VVPTUSLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147514 SCANS=17790 53.038616 0.529 55.017887 0.583 55.054295 5.816 57.069881 0.541 58.995049 0.39 67.054169 0.577 69.069916 0.99 79.054291 2.927 81.033524 0.317 81.069939 5.021 91.054268 0.812 94.065254 0.747 95.049255 1.08 97.01062 0.274 97.064857 2.059 97.101234 5.256 105.070213 0.227 107.049187 0.466 111.026451 0.208 117.070152 0.338 118.065407 0.262 119.085732 0.365 122.060249 1.019 123.026245 0.256 124.021919 0.363 125.042213 0.482 129.069916 0.271 130.065445 0.487 130.076401 0.209 131.085678 0.622 132.080826 0.367 134.096573 0.363 137.042313 0.264 144.080902 0.442 145.08873 0.491 146.096619 0.476 147.104523 0.311 148.034637 0.269 150.050308 0.319 151.057846 0.234 152.05307 0.224 160.07605 0.73 161.04187 0.306 162.03746 0.43 163.045334 1.827 163.058289 0.328 164.053268 0.224 165.073639 1.495 173.526443 0.393 175.057785 0.351 176.053101 0.257 177.073807 0.311 178.068832 0.359 179.076233 0.217 180.084549 1.429 182.097137 0.261 185.119949 0.317 188.053482 0.477 190.068604 0.225 191.039825 0.624 192.084579 1.292 193.055923 0.297 196.112686 0.54 197.120758 0.313 201.061279 0.478 202.06926 0.776 206.04071 0.211 206.06398 12.712 208.079651 4.331 210.128098 1.06 211.135132 0.22 214.032745 0.225 214.069595 0.319 215.076736 0.209 216.084854 1.656 217.056351 0.405 218.063492 0.569 218.10022 1.162 220.112747 0.47 224.074554 0.397 224.144485 0.564 225.151917 0.66 228.085022 0.551 229.056183 0.759 229.092361 0.684 230.064194 0.8 230.10054 1.208 232.079895 2.313 234.128433 0.317 235.135376 0.28 238.069107 0.925 238.123489 0.684 242.100372 1.726 243.072281 0.261 243.108383 1.138 244.079895 3.978 244.115952 1.651 245.087524 0.288 246.080627 0.216 252.085068 1.423 252.138031 0.476 253.09256 5.276 256.079681 2.205 256.112396 0.21 258.095947 0.849 258.131805 4.579 266.10083 0.23 268.116241 10.741 269.123718 0.244 270.095642 3.151 271.103455 7.013 286.090729 0.231 286.126801 10.866 304.055023 0.593 304.137054 100.0 304.200684 0.481 304.21936 0.655 304.243042 0.315 305.139038 0.258 322.148529 0.356 END IONS BEGIN IONS TITLE=CCMSLIB00010147515 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- INCHIAUX=WPMJNLCLKAKMLA-VVPTUSLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147515 SCANS=17791 53.038616 4.159 55.017887 4.583 55.054295 45.748001 57.069881 4.256 58.995049 3.069 67.054169 4.541 69.069916 7.787 79.054291 23.021999 81.033524 2.491 81.069931 39.497002 91.054268 6.385 94.065254 5.874 95.049255 8.492 97.01062 2.153 97.064857 16.195 97.101303 41.347 105.070213 1.789 107.049187 3.664 111.026451 1.634 117.070152 2.66 118.065407 2.061 119.085732 2.867 122.060249 8.012 123.026245 2.017 124.021919 2.859 125.042213 3.789 129.069916 2.132 130.065445 3.832 130.076401 1.64 131.085678 4.891 132.080826 2.888 134.096573 2.857 137.042313 2.079 144.080902 3.475 145.08873 3.862 146.096619 3.744 147.104523 2.447 148.034637 2.118 150.050308 2.51 151.057846 1.839 152.05307 1.759 160.07605 5.742 161.04187 2.411 162.03746 3.386 163.045334 14.37 163.058289 2.579 164.053268 1.766 165.073639 11.758 173.526917 3.095 175.057785 2.758 176.053101 2.018 177.073807 2.448 178.068832 2.823 179.076233 1.711 180.084549 11.238 182.097137 2.057 185.119949 2.493 188.053482 3.749 190.068604 1.772 191.039825 4.911 192.084579 10.162 193.055923 2.335 196.112686 4.249 197.120758 2.461 201.061279 3.76 202.06926 6.104 206.04071 1.661 206.064041 100.0 208.079697 34.070999 210.128098 8.336 211.135132 1.732 214.032745 1.767 214.069595 2.507 215.076736 1.646 216.084854 13.024 217.056351 3.185 218.063492 4.474 218.10022 9.142 220.112747 3.7 224.144485 4.433 225.151917 5.195 228.085022 4.334 229.056183 5.967 229.092361 5.383 230.064194 6.291 230.10054 9.5 232.079895 18.194 234.128433 2.492 235.135376 2.201 238.069107 7.28 238.123489 5.383 242.100372 13.578 243.072281 2.051 243.108383 8.95 244.079895 31.295 244.115952 12.988 245.087524 2.264 246.080627 1.698 252.085068 11.191 252.138031 3.742 253.09256 41.505001 256.079681 17.343 256.112396 1.65 258.095947 6.677 258.131805 36.022999 266.10083 1.81 268.116272 84.490997 269.123718 1.92 270.095642 24.784 271.103455 55.167 286.126953 80.473999 END IONS BEGIN IONS TITLE=CCMSLIB00010147516 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- INCHIAUX=WPMJNLCLKAKMLA-VVPTUSLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147516 SCANS=17792 97.10083 0.604 173.525986 0.382 206.063599 1.369 208.079208 0.251 286.090729 0.231 286.126587 4.383 304.054779 0.593 304.137024 100.0 304.200867 0.481 304.21933 0.655 304.24295 0.315 305.139038 0.258 322.148926 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010147517 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lomibuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- INCHIAUX=WPMJNLCLKAKMLA-VVPTUSLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147517 SCANS=17793 81.070015 0.322 97.101151 1.808 173.526382 0.398 206.063919 3.8 208.079483 0.911 224.074554 0.486 268.115509 0.287 286.12677 13.293 304.055298 0.623 304.137115 100.0 304.200378 0.397 304.219421 0.638 304.243164 0.27 322.148193 0.435 END IONS BEGIN IONS TITLE=CCMSLIB00010147518 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147518 SCANS=17794 42.033894 1.009 43.017887 0.826 43.028988 0.84 48.678608 0.7 51.004131 13.952 51.02298 0.514 52.018204 15.892 57.013508 1.192 58.00877 3.694 59.990116 1.04 63.022892 0.84 67.054001 2.27 72.024384 0.349 74.015038 0.769 75.004036 4.28 75.022926 2.639 77.016579 9.067 79.02903 2.555 81.013451 1.042 82.008751 0.442 83.029083 1.233 87.022865 0.743 87.026161 2.401 89.038483 0.473 91.054176 0.806 95.049049 1.527 96.03183 0.51 96.036995 1.715 98.015129 0.48 99.022934 0.812 99.035255 0.566 100.019272 2.875 101.038597 0.926 102.014915 9.409 105.013489 0.455 107.023941 4.652 107.029083 2.07 108.024368 5.397 109.019653 0.552 109.044769 1.186 115.054192 3.921 119.049194 1.423 120.037018 3.391 121.044769 2.992 122.015144 0.4 124.018173 0.39 124.05545 1.388 125.0345 4.407 125.038574 0.764 126.03495 1.287 126.046425 1.271 128.049393 0.911 128.062027 1.56 129.044754 1.115 130.033661 1.578 131.029099 3.417 131.041458 4.159 132.024368 0.469 132.036972 0.843 133.044739 17.504999 134.052643 0.434 137.038559 0.875 138.046295 0.372 139.054199 4.723 140.049484 0.833 141.06987 3.669 143.049225 0.444 144.037094 0.372 145.020813 0.487 145.044785 0.914 146.015152 0.36 146.040085 0.349 146.052597 57.823002 146.055267 0.826 146.059509 0.524 147.029465 0.7 147.036407 92.483002 147.041779 0.994 147.060532 0.57 148.030792 0.321 148.055695 10.793 149.040131 0.783 149.05098 0.325 149.704483 0.472 149.708389 0.664 149.711121 0.867 149.713058 0.465 149.715744 2.087 149.718216 0.971 149.720505 0.778 149.723358 0.646 149.726807 0.629 149.731369 0.469 150.035126 1.444 150.046509 0.783 152.034195 0.408 155.029099 0.57 156.036911 0.494 156.080887 0.808 157.020752 0.602 157.044754 12.091 157.088562 1.74 158.039978 6.206 158.052551 0.848 159.060425 11.998 160.055557 0.36 160.068314 2.396 161.038574 0.485 161.051117 0.683 161.063446 3.184 161.076202 3.897 162.071304 6.777 163.055359 1.103 164.014252 14.331 164.025467 1.21 164.049469 1.407 166.065155 2.047 167.073013 0.779 168.037018 0.479 170.052567 0.491 171.035385 1.277 171.048019 1.04 171.060471 0.985 172.055817 5.604 173.051086 1.365 173.063797 1.212 173.520187 1.104 173.522064 1.164 173.524612 1.275 173.527802 1.027 174.047226 0.759 174.071411 1.378 175.031464 34.866001 175.041245 0.364 175.07933 3.366 176.087021 4.485 177.07106 1.852 177.095016 7.592 179.029251 0.824 179.086716 1.101 180.055695 0.431 181.044891 0.73 182.04007 1.348 183.035446 0.355 184.05574 26.197001 185.051285 0.491 185.058685 0.372 185.063583 32.792999 186.033905 0.672 186.061737 0.641 186.071426 100.0 186.076538 0.335 186.079178 0.388 186.081284 0.71 187.055359 0.512 187.066681 1.952 187.079269 5.624 188.037964 0.362 188.049896 0.915 188.087189 3.189 189.016907 0.587 189.045609 0.357 189.071075 0.976 189.082474 0.488 190.065918 1.047 191.041504 0.496 193.032654 0.331 194.052689 0.435 195.047974 0.676 204.082336 0.791 205.090042 5.311 214.066727 1.413 218.052765 0.844 219.03688 0.421 223.066833 0.493 230.04361 0.685 233.051254 0.334 234.058975 0.501 239.043045 2.352 246.047791 0.919 250.078079 0.332 260.063263 1.266 266.054321 0.72 274.077698 0.345 276.094849 0.717 279.06192 1.095 280.069641 11.335 290.054108 2.74 293.096039 0.433 294.048767 14.778 294.08429 0.531 294.103821 0.515 295.092224 0.584 296.099945 2.585 300.075043 2.673 301.082489 2.05 302.090332 4.926 304.069885 1.345 308.063293 1.208 314.091156 2.338 315.060608 0.779 316.069458 0.697 316.105743 35.924 318.084686 2.003 320.101105 2.301 325.090546 0.666 326.090088 3.37 332.100525 0.794 334.11615 3.727 344.100464 12.262 360.076874 1.708 362.110809 3.092 378.088623 0.988 438.120392 29.926001 END IONS BEGIN IONS TITLE=CCMSLIB00010147519 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147519 SCANS=17795 43.017887 1.136 43.028988 1.156 48.678608 0.962 52.018017 1.361 59.990116 1.43 67.054001 3.122 77.016579 12.471 87.026161 3.302 95.049011 2.1 100.019211 1.075 102.014709 2.621 107.02375 1.488 115.054108 1.486 124.05545 1.909 125.034454 2.506 131.041443 5.72 133.044418 2.261 141.069855 3.013 146.052551 24.42 147.036377 100.0 148.055679 7.822 149.040131 1.077 150.035126 1.986 157.020752 0.828 157.088562 2.394 159.060425 1.62 160.068268 1.291 161.0634 1.996 161.076248 5.36 162.071304 9.321 163.055344 0.994 164.014267 4.515 171.060471 1.355 172.055847 7.707 173.063812 1.667 173.520187 1.519 173.528503 1.413 175.031479 18.99 175.079422 2.428 176.086884 2.875 177.095016 10.442 185.063766 2.505 186.071487 40.778999 187.079224 4.707 188.087173 4.387 189.071075 1.342 190.066162 1.44 204.082336 1.089 205.090042 7.304 214.066727 1.944 230.04361 0.942 246.047699 1.263 260.063263 1.741 266.054596 0.99 276.094849 0.986 279.06192 1.507 280.069641 15.59 290.054108 3.768 294.048889 16.912001 296.100128 3.556 300.075745 2.952 301.082642 2.82 302.090393 6.776 304.069885 1.849 308.063293 1.662 314.091309 3.215 315.059692 1.03 316.105835 48.523998 318.084686 2.755 320.101105 3.164 325.090546 0.915 326.090027 4.635 332.100525 1.092 334.11615 5.126 344.100464 16.865999 360.076874 2.349 362.110809 4.253 378.088623 1.359 438.120392 41.16 END IONS BEGIN IONS TITLE=CCMSLIB00010147520 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147520 SCANS=17796 43.017761 1.136 43.028988 1.156 52.018017 1.361 59.989983 1.37 67.053909 3.122 77.01651 7.267 87.02607 3.143 95.048859 1.545 100.019211 1.075 102.014709 2.621 107.02375 1.488 115.054108 1.486 124.055305 1.909 125.034454 2.506 131.041397 5.72 133.044418 2.261 141.069855 3.013 146.052536 24.42 147.036362 100.0 148.055588 7.822 149.040131 1.077 150.035126 1.986 157.08847 2.394 159.060425 1.62 160.068268 1.291 161.063263 1.996 161.07634 5.36 162.07132 9.321 163.055344 0.994 164.014267 4.515 171.060593 1.355 172.055862 7.707 173.063889 1.667 173.52095 1.499 175.03154 11.4 175.079376 2.428 176.087082 2.784 177.095108 10.442 185.063766 2.505 186.071548 40.778999 187.079285 4.391 188.087189 2.805 190.066162 1.44 205.090164 5.013 214.066727 1.944 246.047699 1.263 260.063263 1.741 266.054596 0.99 280.07019 6.783 290.054535 3.374 294.049744 6.642 296.101013 1.851 300.076477 2.26 301.083252 2.82 302.091248 2.994 304.070435 1.055 314.091553 1.877 316.106567 12.692 326.090149 1.475 344.102356 2.857 END IONS BEGIN IONS TITLE=CCMSLIB00010147521 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147521 SCANS=17797 48.678608 2.338 77.01635 12.227 173.520264 3.69 294.048096 3.731 316.105469 4.919 320.102631 3.179 334.11615 12.454 344.100433 4.84 362.110626 10.333 378.089661 3.301 438.120422 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147522 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147522 SCANS=17798 43.018017 2.28 59.990242 2.947 67.054161 3.91 77.016701 25.700001 87.026245 6.806 95.049126 4.328 124.055626 3.17 131.041489 11.331 146.052704 7.199 147.036438 79.129997 148.055832 10.715 157.020752 1.707 157.088654 4.265 161.063736 1.659 161.076141 9.925 162.071259 7.166 171.060272 1.895 172.055817 7.171 173.063736 3.008 173.519272 2.819 173.528503 2.912 175.031448 39.134998 175.079483 2.959 176.0867 5.924 177.094925 19.148001 186.071442 78.829002 187.079178 9.701 188.087173 9.04 189.071075 2.766 204.082336 2.243 205.089966 15.053 214.066711 1.88 230.04361 1.942 276.094849 2.031 279.06192 3.105 280.069427 32.127998 290.053711 7.765 294.048615 34.853001 296.09967 7.328 300.075165 6.084 301.08194 5.168 302.090027 13.964 304.06955 3.811 308.063293 3.425 314.091187 6.626 315.059692 2.123 316.105652 100.0 318.084686 5.677 320.100494 6.521 325.090546 1.887 326.089996 9.553 332.100525 2.25 334.116119 10.15 344.100128 34.757 360.076874 4.84 362.111053 6.603 378.087036 1.814 438.118744 1.707 END IONS BEGIN IONS TITLE=CCMSLIB00010147523 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147523 SCANS=17799 43.017761 1.136 43.028988 1.156 52.018017 1.361 59.989983 1.37 67.053909 3.122 77.016495 7.267 87.02607 3.143 95.048859 1.545 100.019211 1.075 102.014709 2.621 107.02375 1.488 115.054108 1.486 124.055305 1.909 125.034454 2.506 131.041397 5.72 133.044418 2.261 141.069855 3.013 146.052521 24.42 147.036346 100.0 148.055588 7.822 149.040131 1.077 150.035126 1.986 157.08847 2.394 159.060425 1.62 160.068268 1.291 161.063263 1.996 161.07634 5.36 162.07132 9.321 163.055344 0.994 164.014267 4.515 171.060593 1.355 172.055893 7.707 173.063889 1.667 173.521561 1.49 175.031525 11.4 175.079376 2.428 176.087082 2.784 177.095093 10.442 185.063766 2.505 186.071548 40.778999 187.079285 4.391 188.087189 2.805 190.066162 1.44 205.090164 5.013 214.066727 1.944 246.047699 1.263 260.063263 1.741 266.054596 0.99 280.07019 6.783 290.054535 3.374 294.049744 6.642 296.101013 1.851 300.076477 2.26 301.083252 2.82 302.091248 2.994 304.070435 1.055 314.091553 1.877 316.106537 12.692 326.090149 1.475 344.102356 2.857 END IONS BEGIN IONS TITLE=CCMSLIB00010147524 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147524 SCANS=17800 48.678608 2.338 77.01635 12.227 173.520218 3.69 294.048096 3.731 316.105469 4.919 320.102631 3.179 334.11615 12.454 344.100433 4.84 362.110626 10.333 378.089661 3.301 438.120239 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147525 PEPMASS=438.121 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=MCE-DRUG NAME=Elenbecestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 INCHIAUX=AACUJFVOHGRMTR-DPXNYUHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147525 SCANS=17801 43.018017 2.28 59.990242 2.947 67.054161 3.91 77.016724 25.700001 87.026245 6.806 95.049126 4.328 124.055626 3.17 131.041489 11.331 146.052704 7.199 147.036423 79.129997 148.055832 10.715 157.020752 1.707 157.088654 4.265 161.063736 1.659 161.076141 9.925 162.071259 7.166 171.060272 1.895 172.055817 7.171 173.063736 3.008 173.519272 2.819 175.031448 39.134998 175.079483 2.959 176.0867 5.924 177.094925 19.148001 186.071411 78.829002 187.079178 9.701 188.087173 9.04 189.071075 2.766 204.082336 2.243 205.089966 15.053 214.066711 1.88 230.04361 1.942 276.094849 2.031 279.06192 3.105 280.069366 32.127998 290.053711 7.765 294.048553 34.853001 296.09967 7.328 300.075165 6.084 301.08194 5.168 302.090027 13.964 304.06955 3.811 308.063293 3.425 314.091187 6.626 315.059692 2.123 316.105621 100.0 318.084686 5.677 320.100494 6.521 325.090546 1.887 326.089996 9.553 332.100525 2.25 334.116119 10.15 344.100067 34.757 360.076874 4.84 362.111053 6.603 378.087036 1.814 438.118744 1.707 END IONS BEGIN IONS TITLE=CCMSLIB00010147526 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147526 SCANS=17802 40.509102 0.338 41.038643 0.971 43.017906 1.04 44.013142 1.025 44.979393 0.969 50.678371 0.564 51.022934 0.894 53.002216 1.701 53.038654 0.342 54.033836 0.28 55.054272 0.476 56.04948 0.606 58.028801 0.297 58.995026 1.743 59.990261 0.601 62.005867 0.532 65.038574 1.149 66.033798 0.497 67.041649 0.407 67.054176 3.894 68.049408 0.3 69.069832 9.941 70.994942 0.341 73.010651 0.428 76.01812 9.178 79.054184 1.748 80.049461 0.602 81.057266 0.658 81.069824 2.235 82.065094 0.482 84.044334 0.447 85.010597 1.563 86.040077 0.41 90.000809 0.608 91.054176 0.57 92.049446 0.586 93.05732 0.295 93.069962 0.622 94.028694 3.769 94.065132 0.308 95.036507 0.334 95.049088 1.225 96.024353 14.383 96.08078 0.566 97.064766 1.284 99.02623 1.83 100.02153 1.153 101.005424 0.285 101.016777 1.35 101.041924 1.404 108.080841 0.785 109.064842 0.754 110.047302 0.304 111.080559 0.42 112.039246 55.096001 112.043739 0.533 113.016792 0.379 113.041931 0.82 114.03495 1.864 114.037109 1.106 115.032478 0.392 115.057571 3.547 125.041931 0.69 126.091255 0.723 127.032478 1.638 128.052826 0.905 129.036758 0.295 131.052521 0.406 139.032455 0.454 140.052963 0.679 141.036774 0.757 141.04808 2.355 143.027344 0.859 143.049164 0.296 143.052505 8.943 144.025543 0.931 146.041397 0.627 149.71347 0.756 149.715759 1.737 149.718338 0.643 155.993576 0.705 158.063416 9.954 162.028091 0.626 162.036118 100.0 164.05307 0.43 167.027222 0.537 167.063919 0.575 171.036407 1.507 171.058807 0.714 172.020615 3.06 173.515381 0.641 173.522095 1.056 173.524765 1.105 173.526886 1.08 173.532593 0.441 183.004486 0.768 185.055115 0.519 185.074371 24.742001 185.093887 0.596 188.040207 0.364 189.047714 0.946 190.021011 0.634 190.031052 95.061996 190.041183 0.574 191.027496 4.101 191.063339 0.798 192.035141 0.293 204.022781 2.529 207.05899 2.442 209.07486 0.699 213.047226 1.03 226.035919 0.41 228.057861 0.78 235.053452 0.738 245.019638 1.034 253.989578 0.421 254.019577 6.99 272.030304 6.41 284.030151 0.762 296.030579 0.729 306.051483 0.6 310.046417 6.006 314.04126 1.271 324.062744 0.603 334.082092 2.437 336.007599 1.28 336.06134 7.432 338.040924 6.311 350.077789 0.632 352.092926 3.647 354.017761 1.197 362.076721 2.752 372.029144 1.321 380.087769 4.34 396.065399 1.111 414.074493 1.614 456.097229 21.598 END IONS BEGIN IONS TITLE=CCMSLIB00010147527 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147527 SCANS=17803 50.678371 0.673 58.995064 0.947 67.054161 4.651 69.069817 7.876 81.069794 2.67 85.010574 1.504 91.054153 0.68 93.069962 0.743 95.049065 1.463 97.064766 1.533 99.026184 2.092 100.021545 1.049 101.016792 1.613 101.041931 1.677 108.080841 0.937 109.06488 0.9 111.080559 0.502 112.039291 3.544 114.037048 1.321 115.057556 4.236 125.041977 0.825 126.091255 0.863 127.032509 1.597 139.032455 0.542 140.053055 0.811 141.048111 2.812 143.027313 0.527 143.052521 10.68 144.025467 0.677 146.041397 0.749 155.993576 0.842 158.063446 11.887 162.036148 100.0 164.05307 0.513 167.027222 0.642 167.063828 0.687 171.036407 1.799 171.058807 0.852 172.020706 2.27 173.515381 0.766 173.521942 1.261 173.526886 1.289 173.532593 0.527 183.004486 0.918 185.055115 0.62 185.074341 23.356001 185.093887 0.712 189.047516 1.13 190.031097 69.843002 191.027542 4.898 191.062881 0.757 207.05899 2.917 209.07486 0.835 213.047226 1.23 226.035919 0.49 228.057861 0.932 235.053452 0.882 245.019638 1.235 253.989578 0.503 254.019608 8.347 272.030304 7.655 284.030151 0.91 296.030579 0.87 306.051483 0.716 310.046417 7.173 314.04126 1.518 324.062744 0.72 334.082092 2.91 336.00885 0.885 336.061554 8.876 338.040924 7.537 350.077789 0.755 352.092926 4.355 354.017761 1.43 362.076721 3.287 372.029144 1.578 380.087769 5.183 396.065399 1.327 414.074493 1.927 456.097229 25.794001 END IONS BEGIN IONS TITLE=CCMSLIB00010147528 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147528 SCANS=17804 58.995064 0.947 67.054146 4.651 69.069824 7.876 81.069801 2.67 85.01059 1.504 91.054153 0.68 95.049004 1.463 97.064819 1.377 99.026184 2.092 100.021492 1.049 101.016762 1.613 101.042007 1.677 108.080841 0.937 109.06498 0.9 112.039291 3.544 114.037064 1.321 115.057587 4.236 125.042007 0.825 126.091629 0.73 127.032486 1.597 140.053055 0.811 141.048035 2.812 143.052521 6.597 144.025467 0.677 146.041321 0.749 155.993576 0.842 158.063553 11.887 162.036163 100.0 171.036606 1.799 172.020691 1.038 173.525909 1.204 173.529465 0.715 183.004883 0.918 185.074554 5.72 189.047852 1.13 190.031113 69.843002 191.027573 4.898 207.059158 2.917 213.047272 1.08 254.019608 7.995 272.029877 0.939 296.030396 0.87 306.051483 0.716 310.046326 2.51 324.061829 0.686 334.082123 2.148 336.061279 2.643 362.077118 0.916 END IONS BEGIN IONS TITLE=CCMSLIB00010147529 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147529 SCANS=17805 50.678371 2.61 173.521942 4.891 185.074097 37.775002 272.029877 3.954 380.087341 13.177 414.074402 3.414 456.097229 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147530 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147530 SCANS=17806 67.054199 3.883 69.069809 5.914 81.069771 2.548 85.010567 2.774 93.069962 1.444 95.049141 2.025 97.06472 2.981 99.026176 2.39 100.021652 0.965 101.016853 1.466 101.041779 1.553 109.06472 1.02 111.080559 0.976 114.03701 1.17 115.057518 5.685 125.041946 1.383 126.090935 1.678 127.032547 2.17 139.032455 1.054 141.048187 4.912 143.027313 1.025 143.052505 20.764999 146.041489 1.311 158.063309 15.925 162.036102 41.062 164.05307 0.998 167.027222 1.248 167.063828 1.336 171.035965 1.556 171.058807 1.657 172.020721 4.413 173.515381 1.489 173.527786 2.507 173.532593 1.025 183.003906 1.186 185.055115 1.205 185.074387 45.410999 185.093887 1.384 189.046997 1.407 190.031067 100.0 191.02739 2.014 191.062881 1.472 207.058746 3.932 209.07486 1.624 213.047195 2.392 226.035919 0.952 228.057861 1.812 235.053452 1.714 245.019638 2.402 253.989578 0.978 254.019608 16.23 272.030426 14.883 284.030151 1.77 296.030823 1.403 310.046417 13.945 314.04126 2.951 324.063599 1.399 334.082092 5.658 336.00885 1.722 336.061646 17.257 338.040924 14.654 350.077789 1.468 352.092926 8.467 354.017761 2.78 362.076599 6.391 372.029144 3.068 380.088043 10.076 396.065399 2.579 414.074524 3.747 END IONS BEGIN IONS TITLE=CCMSLIB00010147531 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147531 SCANS=17807 58.995064 0.947 67.054153 4.651 69.069817 7.876 81.069801 2.67 85.01059 1.504 91.054153 0.68 95.049004 1.463 97.064819 1.377 99.026184 2.092 100.021492 1.049 101.016762 1.613 101.042007 1.677 108.080841 0.937 109.06498 0.9 112.039291 3.544 114.037064 1.321 115.057587 4.236 125.042007 0.825 126.091629 0.73 127.032486 1.597 140.053055 0.811 141.048035 2.812 143.052521 6.597 144.025467 0.677 146.041321 0.749 155.993576 0.842 158.063522 11.887 162.036133 100.0 171.036606 1.799 172.020691 1.038 173.529465 0.715 183.004883 0.918 185.074463 5.72 189.047852 1.13 190.031097 69.843002 191.027527 4.898 207.059052 2.917 213.047272 1.08 254.019592 7.995 272.029877 0.939 296.030396 0.87 306.051483 0.716 310.046326 2.51 324.061829 0.686 334.082123 2.148 336.061279 2.643 362.077118 0.916 END IONS BEGIN IONS TITLE=CCMSLIB00010147532 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147532 SCANS=17808 50.678371 2.61 185.07399 37.775002 272.029877 3.954 380.087402 13.177 414.074402 3.414 456.096924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147533 PEPMASS=456.097 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=MCE-DRUG NAME=PF-06751979 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1 INCHIAUX=ZLZUHACSRMOLLV-RAALSFIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147533 SCANS=17809 67.054199 3.883 69.069809 5.914 81.069771 2.548 85.010567 2.774 93.069962 1.444 95.049141 2.025 97.06472 2.981 99.026176 2.39 100.021652 0.965 101.016853 1.466 101.041779 1.553 109.06472 1.02 111.080559 0.976 114.03701 1.17 115.057518 5.685 125.041946 1.383 126.090935 1.678 127.032547 2.17 139.032455 1.054 141.048187 4.912 143.027313 1.025 143.052505 20.764999 146.041489 1.311 158.063339 15.925 162.036102 41.062 164.05307 0.998 167.027222 1.248 167.063828 1.336 171.035965 1.556 171.058807 1.657 172.020721 4.413 173.515381 1.489 173.532593 1.025 183.003906 1.186 185.055115 1.205 185.074387 45.410999 185.093887 1.384 189.046997 1.407 190.031052 100.0 191.02739 2.014 191.062881 1.472 207.058746 3.932 209.07486 1.624 213.047195 2.392 226.035919 0.952 228.057861 1.812 235.053452 1.714 245.019638 2.402 253.989578 0.978 254.019516 16.23 272.030212 14.883 284.030151 1.77 296.030823 1.403 310.046265 13.945 314.04126 2.951 324.063599 1.399 334.082092 5.658 336.00885 1.722 336.061401 17.257 338.04068 14.654 350.077789 1.468 352.092926 8.467 354.017761 2.78 362.076599 6.391 372.029144 3.068 380.087616 10.076 396.065399 2.579 414.074524 3.747 END IONS BEGIN IONS TITLE=CCMSLIB00010147534 PEPMASS=472.207 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=MCE-DRUG NAME=118414-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147534 SCANS=17810 43.054241 0.409 46.236858 0.552 46.23917 0.586 57.069736 10.257 89.0383 1.039 91.054199 0.441 115.054268 0.279 117.057228 0.417 117.069817 0.407 118.065063 4.044 125.015121 71.956001 125.023842 1.301 130.065048 0.631 143.072922 0.433 144.08075 5.131 149.713562 0.611 149.716309 2.326 154.065063 0.417 155.072906 0.382 156.080765 2.643 162.037186 10.109 167.073044 0.387 168.080795 1.971 169.088684 2.912 170.096542 1.252 171.104187 0.391 172.112335 2.93 173.029465 0.524 173.518982 0.918 173.523651 1.126 173.526566 0.738 173.531189 0.693 174.037354 1.648 175.045181 0.341 176.052948 0.477 180.080765 0.483 181.08876 0.83 186.037262 0.925 187.044983 0.683 188.052963 1.814 189.060776 6.046 190.068436 0.508 191.076538 0.459 192.047577 0.822 196.112152 3.812 197.12027 0.406 198.127747 0.462 200.053055 1.053 201.060822 2.071 202.068665 5.021 203.076553 6.084 204.084427 100.0 204.129059 0.643 211.135757 5.053 212.143661 1.953 213.151566 0.717 214.068619 0.329 216.084686 3.646 220.078979 0.267 228.138245 0.303 230.099976 1.329 231.071915 1.03 239.130585 0.288 244.115921 1.259 245.123688 3.523 254.073746 3.039 258.094391 0.778 260.144745 0.666 261.151123 0.979 272.110565 3.745 273.118713 2.273 286.04599 5.069 286.126282 1.26 290.121124 10.961 291.090668 0.582 291.128876 19.084 295.113556 0.903 296.121124 5.896 328.092072 5.726 347.190948 2.063 356.085968 0.822 370.138611 0.925 374.097168 3.174 383.164368 1.985 398.134094 3.27 414.12915 0.58 416.144318 30.545 472.206329 3.662 END IONS BEGIN IONS TITLE=CCMSLIB00010147535 PEPMASS=472.207 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=MCE-DRUG NAME=118414-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147535 SCANS=17811 46.236858 0.552 46.23917 0.586 57.069736 10.257 89.0383 1.039 125.015121 71.956001 125.023842 1.301 162.037201 10.109 169.088745 2.588 170.096741 1.252 172.112335 2.93 173.518982 0.918 173.531189 0.693 174.037384 1.492 188.053253 0.959 189.061234 1.059 192.047577 0.822 201.060913 1.265 202.068771 5.021 203.076599 6.084 204.084503 100.0 204.129059 0.643 211.135971 3.838 212.143677 1.953 213.151825 0.717 216.084686 3.646 230.100098 1.329 231.071915 1.03 244.116364 1.08 245.123779 3.523 254.073746 3.039 258.094391 0.778 260.144745 0.666 261.151123 0.979 272.110199 1.206 273.119019 2.273 286.04599 5.069 286.126282 1.26 290.121033 10.961 291.090668 0.582 291.128876 19.084 295.113556 0.903 296.121185 5.896 328.09201 5.726 347.190948 2.063 356.085968 0.822 370.138611 0.925 374.097168 3.174 383.164368 1.985 398.133972 3.27 414.12915 0.58 416.144318 30.545 472.206329 3.662 END IONS BEGIN IONS TITLE=CCMSLIB00010147536 PEPMASS=472.207 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=MCE-DRUG NAME=118414-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147536 SCANS=17812 57.069733 10.257 89.0383 1.039 125.015129 71.956001 125.023842 1.301 162.037201 10.109 169.088745 2.588 170.096741 1.252 172.112335 2.93 173.51947 0.836 174.037384 1.492 188.053253 0.959 189.061234 1.059 192.047577 0.822 201.060913 1.265 202.068771 5.021 203.076599 6.084 204.084503 100.0 204.129059 0.643 211.135971 3.838 212.143677 1.953 213.151825 0.717 216.084686 3.646 230.100098 1.329 231.071915 1.03 244.116364 1.08 245.123779 3.523 254.073746 3.039 258.094391 0.778 260.144745 0.666 261.151123 0.979 272.109863 0.657 273.119324 2.273 286.046204 5.069 295.113556 0.903 296.121185 5.896 328.092743 2.24 END IONS BEGIN IONS TITLE=CCMSLIB00010147537 PEPMASS=472.207 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=MCE-DRUG NAME=118414-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147537 SCANS=17813 46.236858 1.809 46.23917 1.918 57.069557 5.951 125.014763 5.358 173.531189 2.27 272.109863 1.761 286.126892 1.967 290.121094 16.745001 291.128693 23.389999 328.091492 5.297 347.190826 6.754 374.096771 5.834 383.163544 3.366 398.134613 8.401 416.14447 100.0 472.206329 11.989 END IONS BEGIN IONS TITLE=CCMSLIB00010147538 PEPMASS=472.207 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=MCE-DRUG NAME=118414-82-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147538 SCANS=17814 57.069813 20.349001 125.015114 29.149 173.518524 4.132 204.084427 2.945 272.110535 5.428 273.118347 4.881 286.044586 3.232 286.125977 5.67 290.121002 49.324001 291.090668 2.618 291.128937 85.875 328.091888 25.766001 347.191101 7.337 356.085968 3.698 370.138611 4.164 374.097412 14.285 383.164795 8.933 398.133484 14.713 414.12915 2.61 416.144104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147539 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147539 SCANS=17815 41.038647 0.81 42.033916 0.067 48.777782 0.187 50.015133 0.283 51.022964 3.16 53.002235 0.094 53.038582 0.395 54.010052 0.124 55.01786 0.575 55.054169 0.564 62.015079 0.37 62.918827 0.172 63.022911 3.481 65.038536 30.298 65.040771 0.126 77.038528 0.702 79.054146 0.733 81.033524 0.079 83.049088 0.072 84.080605 0.403 89.038551 0.267 90.046448 0.142 91.047951 0.087 91.050484 0.324 91.054123 100.0 91.056831 1.342 91.060066 1.208 91.064346 1.479 91.067154 0.975 91.071014 0.37 91.075104 0.243 93.069832 0.216 95.049088 3.131 100.0756 0.109 101.059624 0.819 103.054153 0.211 105.044647 0.473 105.069885 0.31 107.049065 11.061 112.075829 0.154 115.054131 0.202 117.069817 1.273 119.049225 0.494 119.08551 0.241 121.064751 1.206 130.0867 0.194 133.064896 0.71 135.043976 13.467 135.046478 0.214 135.049927 0.102 135.052795 0.16 135.080658 0.465 141.069901 0.071 148.075546 0.104 149.713669 0.297 149.716507 0.463 149.718643 0.099 153.070129 0.178 164.070755 0.487 165.070007 0.28 167.085831 0.289 173.5215 0.18 173.524811 0.314 173.528717 0.272 173.532486 0.195 178.08609 0.234 179.085602 0.101 180.093597 0.207 193.101364 0.216 195.063354 0.213 195.074768 0.546 195.083511 0.447 195.116943 76.391998 195.132339 0.515 195.148651 0.161 195.15094 0.388 195.158936 0.534 195.171295 0.151 207.117188 0.425 221.13269 0.253 235.120453 0.117 250.107803 0.416 252.12323 1.253 264.123322 10.119 370.164917 1.804 566.289124 6.635 END IONS BEGIN IONS TITLE=CCMSLIB00010147540 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147540 SCANS=17816 48.777782 0.187 55.054096 0.564 62.918827 0.172 65.038399 2.66 79.054077 0.217 84.080551 0.403 91.054031 100.0 91.060066 1.208 91.064346 1.479 91.067154 0.975 91.071014 0.37 91.075104 0.243 101.059616 0.819 105.069885 0.31 107.049011 1.485 112.075829 0.154 117.069809 1.273 119.049225 0.494 119.08551 0.241 121.064781 1.206 130.0867 0.194 133.064896 0.71 135.043961 8.739 135.052795 0.16 135.080658 0.465 153.070328 0.178 164.070755 0.487 165.070023 0.234 167.085953 0.289 173.52562 0.308 173.528717 0.272 173.532486 0.195 178.08609 0.234 180.093658 0.207 193.101364 0.216 195.063354 0.213 195.074768 0.546 195.083511 0.447 195.116943 76.391998 195.132339 0.515 195.148651 0.161 195.15094 0.388 195.158936 0.534 195.171295 0.151 207.117188 0.425 221.13269 0.253 250.107956 0.416 252.123322 1.253 264.123322 10.119 370.164917 1.804 566.289124 6.635 END IONS BEGIN IONS TITLE=CCMSLIB00010147541 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147541 SCANS=17817 55.054096 0.564 65.038399 2.66 79.054077 0.217 84.080551 0.403 91.053978 100.0 91.060066 1.208 91.064346 1.479 91.067154 0.975 91.071014 0.37 91.075104 0.243 101.059547 0.819 105.069794 0.31 107.049011 1.485 112.075829 0.154 117.069695 1.273 121.064651 0.869 133.064758 0.593 135.04393 8.739 135.052795 0.16 153.070343 0.159 164.070602 0.487 165.070023 0.234 167.085953 0.289 173.525742 0.308 178.08609 0.234 180.093658 0.207 195.116989 3.247 264.123566 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010147542 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147542 SCANS=17818 48.777782 0.245 91.054306 24.056 101.059822 0.371 105.069977 0.395 117.070076 0.759 119.049316 0.646 119.08551 0.316 121.064873 1.579 130.0867 0.254 133.065018 0.929 135.044525 0.659 135.080658 0.609 153.070328 0.233 164.070969 0.476 173.528717 0.356 173.532486 0.256 193.101364 0.282 195.063354 0.279 195.074722 0.714 195.083511 0.585 195.11705 100.0 195.15094 0.508 195.158951 0.699 195.171295 0.198 207.117188 0.557 221.13269 0.331 250.107956 0.544 252.12352 1.64 264.123566 13.246 370.165283 2.362 566.289734 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010147543 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147543 SCANS=17819 62.918827 0.614 91.05426 4.906 119.048981 0.691 121.064804 1.289 173.525497 1.07 195.074951 0.526 195.116638 100.0 195.132339 1.835 195.148651 0.573 195.158905 0.775 252.122849 1.956 264.122955 22.782 370.164429 5.158 566.289062 23.621 END IONS BEGIN IONS TITLE=CCMSLIB00010147544 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147544 SCANS=17820 55.054096 0.564 65.038391 2.66 79.054077 0.217 84.080551 0.403 91.053978 100.0 91.060051 1.208 91.064346 1.479 91.067139 0.975 91.071014 0.37 91.075104 0.243 101.059509 0.819 105.069794 0.31 107.049004 1.485 112.075829 0.154 117.069679 1.273 121.064667 0.869 133.064758 0.593 135.04393 8.739 135.052795 0.16 153.070343 0.159 164.070602 0.487 165.070023 0.234 167.085953 0.289 178.08609 0.234 180.093658 0.207 195.117004 3.247 264.123566 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010147545 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147545 SCANS=17821 48.777782 0.245 91.054337 24.056 101.059822 0.371 105.069977 0.395 117.070076 0.759 119.049316 0.646 119.08551 0.316 121.064873 1.579 130.0867 0.254 133.065018 0.929 135.044525 0.659 135.080658 0.609 153.070328 0.233 164.070969 0.476 173.528717 0.356 193.101364 0.282 195.063354 0.279 195.074722 0.714 195.083511 0.585 195.11705 100.0 195.15094 0.508 195.158951 0.699 195.171295 0.198 207.117188 0.557 221.13269 0.331 250.107956 0.544 252.12352 1.64 264.123505 13.246 370.165283 2.362 566.289734 1.17 END IONS BEGIN IONS TITLE=CCMSLIB00010147546 PEPMASS=566.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cinaciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147546 SCANS=17822 62.918827 0.614 91.05426 4.906 119.048981 0.691 121.064804 1.289 173.525452 1.042 195.074951 0.526 195.116592 100.0 195.132339 1.835 195.148651 0.573 195.158905 0.775 252.122849 1.956 264.122894 22.782 370.164429 5.158 566.289001 23.621 END IONS BEGIN IONS TITLE=CCMSLIB00010147547 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147547 SCANS=17823 41.038677 0.06 42.033886 0.176 43.05426 0.063 44.049541 0.257 53.038601 0.133 55.054241 3.172 56.013107 0.114 56.049492 0.692 58.065117 0.074 68.049232 0.487 70.028694 0.063 70.064857 100.0 70.069046 2.908 70.071548 2.502 70.07383 0.941 70.076447 0.355 70.07901 0.301 71.072906 1.485 76.039284 0.215 86.096352 1.312 87.080399 1.254 88.039261 0.354 98.059982 4.114 106.064865 0.181 126.054924 0.94 130.086182 6.683 144.080887 0.204 149.715454 0.604 149.718201 0.34 149.720749 0.078 158.080948 0.658 173.515427 0.257 173.521805 0.436 173.52475 0.46 173.529114 0.357 173.534058 0.149 195.11261 0.82 223.107407 0.208 227.139252 0.519 255.134033 15.786 334.191833 0.611 431.244843 0.494 588.31958 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010147548 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147548 SCANS=17824 55.054115 0.37 68.049232 0.487 70.064796 100.0 70.069214 2.908 70.071548 2.502 70.07383 0.941 70.076447 0.355 70.07901 0.301 71.072784 0.421 86.096214 0.435 87.080338 0.636 88.039284 0.143 98.059875 2.264 106.064865 0.181 130.086075 6.683 144.080887 0.204 149.71936 0.201 158.080902 0.658 173.515427 0.257 173.521164 0.407 173.524597 0.429 173.529114 0.357 173.534058 0.149 195.11261 0.82 223.107407 0.208 227.139252 0.519 255.134033 15.786 334.191833 0.611 431.244843 0.494 588.31958 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010147549 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147549 SCANS=17825 55.054115 0.68 68.049294 0.895 70.064926 100.0 70.069168 1.652 70.071869 1.742 70.076584 0.464 71.072784 0.774 86.096214 0.8 87.080338 1.17 88.039284 0.264 98.059898 4.161 106.064865 0.332 130.086197 12.286 144.080887 0.376 173.521164 0.748 END IONS BEGIN IONS TITLE=CCMSLIB00010147550 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147550 SCANS=17826 68.049118 0.26 70.064743 100.0 70.069214 2.908 70.071472 2.502 70.073845 0.941 70.076355 0.355 70.07901 0.301 98.059677 0.27 130.085938 5.407 158.080902 0.658 173.524597 0.429 173.529114 0.357 195.11264 0.82 223.106659 0.208 227.139328 0.237 255.134064 5.894 334.191833 0.611 431.244843 0.494 588.321167 0.355 END IONS BEGIN IONS TITLE=CCMSLIB00010147551 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147551 SCANS=17827 70.064766 100.0 70.069244 3.158 70.071419 2.243 70.073784 1.084 130.08609 1.894 149.71936 0.558 158.080887 0.389 173.515427 0.714 173.534058 0.415 195.112457 0.519 223.108597 0.366 227.139221 1.443 255.134018 43.848999 588.318176 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010147552 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147552 SCANS=17828 55.054115 0.68 68.049294 0.895 70.064926 100.0 70.069168 1.652 70.071869 1.742 70.073807 1.033 70.076584 0.464 71.072784 0.774 86.096214 0.8 87.080338 1.17 88.039284 0.264 98.059898 4.161 106.064865 0.332 130.086197 12.286 144.080887 0.376 173.521164 0.748 END IONS BEGIN IONS TITLE=CCMSLIB00010147553 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147553 SCANS=17829 68.049118 0.26 70.064735 100.0 70.069214 2.908 70.071472 2.502 70.073845 0.941 70.076355 0.355 70.07901 0.301 98.059677 0.27 130.085922 5.407 158.080902 0.658 173.524597 0.429 195.11264 0.82 223.106659 0.208 227.139328 0.237 255.134033 5.894 334.191833 0.611 431.244843 0.494 588.321167 0.355 END IONS BEGIN IONS TITLE=CCMSLIB00010147554 PEPMASS=894.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ombitasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C INCHI=InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 INCHIAUX=PIDFDZJZLOTZTM-KHVQSSSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147554 SCANS=17830 70.064758 100.0 70.069244 3.158 70.071419 2.243 70.073784 1.084 130.08609 1.894 149.71936 0.558 158.080887 0.389 173.515594 0.714 173.534058 0.415 195.112457 0.519 223.108597 0.366 227.139221 1.443 255.134003 43.848999 588.318176 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010147555 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147555 SCANS=17831 41.03854 0.514 42.033833 1.64 44.04948 2.152 46.99506 0.391 51.022984 0.476 53.038425 0.515 55.054161 40.216 55.057514 1.419 56.049423 2.581 57.934788 1.766 58.065128 1.611 61.01059 1.28 62.01844 1.023 62.98988 0.392 63.022961 1.214 64.03083 0.397 65.038612 0.657 67.054146 3.866 68.049461 1.033 69.069778 3.252 70.065041 1.427 74.015106 0.372 75.022903 0.462 76.030754 0.88 77.038567 0.47 78.033813 0.254 78.046402 0.7 79.021095 0.648 79.054169 0.633 80.049393 1.325 81.057144 0.44 81.069748 1.378 82.065033 4.988 83.072876 0.462 83.085503 4.683 84.080711 4.492 87.022926 0.373 88.030846 0.312 89.038589 6.969 90.046417 4.671 91.054161 0.807 92.900314 0.296 92.903664 1.999 93.069923 1.687 93.901535 1.358 94.065071 1.556 95.049103 0.666 95.072754 1.072 95.08548 1.523 96.044472 0.271 96.080742 1.034 97.101051 0.333 98.015144 0.398 98.096443 4.192 99.022934 0.251 102.046425 4.194 103.041733 0.429 103.054237 0.309 107.085831 0.65 108.08078 3.454 109.088547 0.564 109.101135 0.653 110.096443 8.036 110.105316 0.324 111.02298 0.354 111.080521 0.342 112.11216 1.27 113.038605 0.369 114.046432 1.876 115.041695 1.029 115.054253 5.075 116.049515 0.79 116.062073 0.316 117.05735 26.531 117.059593 0.346 117.069931 0.357 119.917564 0.38 122.015121 0.295 122.096565 1.649 122.940788 0.591 123.104362 0.558 124.112236 3.728 126.04641 0.371 126.127785 2.842 127.05423 1.666 128.04953 1.437 128.061813 0.559 129.057327 3.49 130.065216 0.927 131.073196 0.89 132.057022 0.395 133.052322 0.824 133.06488 0.668 134.096619 0.324 136.07576 0.598 136.112289 4.807 137.038544 0.193 137.120041 0.82 137.928146 1.871 138.12793 2.549 138.926163 0.234 138.935959 1.081 139.012344 0.432 139.054321 3.598 140.049561 1.97 140.143753 0.536 141.057358 16.034 142.065216 6.723 143.036682 0.522 143.073044 9.039 144.080872 1.396 145.052307 7.742 145.064774 1.492 146.06015 0.323 149.038589 0.339 149.705582 0.342 149.713348 0.293 149.715912 1.401 149.718445 0.3 149.721252 0.509 149.729309 0.297 150.046478 0.963 150.128143 0.732 151.012634 0.605 151.054306 0.469 152.062134 1.506 152.951584 1.966 153.057449 0.225 154.065186 8.842 155.060394 0.511 155.073044 4.868 155.894272 0.712 156.068253 0.317 156.080826 1.018 156.891937 0.223 156.946716 0.781 157.052338 1.797 158.060181 1.487 159.068069 0.757 160.060196 0.354 160.075882 29.740999 160.091278 0.495 161.038651 0.544 162.046524 0.415 162.091766 2.72 163.054367 1.581 164.049622 0.459 164.062241 0.467 165.057602 0.236 165.070084 0.684 166.023422 0.852 166.065353 6.413 167.073227 4.786 168.044724 0.268 168.06842 0.7 168.081207 0.557 168.138672 4.194 169.052414 15.251 169.065033 0.643 169.076126 0.506 170.060272 2.275 170.917679 5.646 170.962463 0.392 171.068069 1.518 171.915878 0.741 172.075989 21.375999 173.083954 4.492 173.520096 0.617 173.522308 0.604 173.524948 0.641 173.904648 1.428 174.046631 0.326 174.055237 0.529 174.091782 3.257 176.062286 1.562 177.057556 0.374 177.070297 0.273 178.065369 1.186 179.06044 0.301 179.07309 0.357 180.081039 3.309 181.076263 0.396 182.060516 1.104 182.083939 0.275 183.068237 4.175 183.091843 0.423 183.104462 0.265 184.076035 25.857 184.095261 0.382 185.083939 1.158 186.054688 0.396 186.072235 0.462 186.091644 24.278 187.054367 0.401 187.099442 0.622 188.049759 0.36 188.062149 0.337 188.071259 0.675 188.928192 5.141 189.057678 0.289 189.070129 0.589 189.079025 1.467 189.926193 1.662 190.065353 2.025 191.073166 2.873 192.068359 0.362 192.080994 1.357 193.076355 0.345 193.088745 0.505 194.060364 0.327 194.09671 0.546 195.068466 0.464 196.076355 2.107 197.084015 1.502 198.091919 7.916 199.087326 1.72 200.107315 1.144 202.08699 1.369 204.080307 0.635 204.082474 0.518 210.09201 3.176 211.085815 0.696 212.107468 1.311 213.102844 1.945 214.087265 0.842 214.123459 0.464 217.088669 0.391 218.096466 0.477 221.106705 0.345 223.100464 0.565 224.107773 1.787 225.102829 0.97 226.123169 2.019 227.118713 6.277 228.139404 0.557 236.107758 1.121 237.102524 0.606 238.123291 1.524 239.118408 0.498 240.138733 0.592 248.931381 3.694 249.929718 1.051 250.123856 0.57 251.119431 2.974 252.129349 1.095 253.134415 5.214 254.154129 0.817 265.135132 0.707 266.154724 2.62 268.171143 0.648 280.169525 1.974 281.165924 3.906 282.186707 0.418 299.21283 0.398 309.197021 14.02 327.070465 1.548 327.116638 0.531 327.20697 100.0 327.299011 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010147556 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147556 SCANS=17832 41.03854 0.514 42.033833 1.64 44.04948 2.152 53.038425 0.515 55.054153 40.216 55.057514 1.419 56.049423 2.581 57.93462 0.496 58.065128 1.611 61.010571 1.28 62.018383 0.884 67.054123 3.866 68.049461 1.033 69.069778 3.252 70.065041 1.427 79.021095 0.648 79.054169 0.633 80.049393 1.325 81.057144 0.44 81.069748 1.378 82.065018 4.988 83.072876 0.462 83.085495 4.683 84.080711 4.492 91.054077 0.807 92.903656 0.439 93.069923 1.687 94.065033 1.556 95.049026 0.666 95.072754 1.072 95.085464 1.523 96.080719 1.034 97.101051 0.333 98.096443 4.192 107.085831 0.65 108.080772 3.454 109.088547 0.564 109.101135 0.653 110.096443 8.036 110.105316 0.324 111.080521 0.342 112.11216 1.27 115.053841 0.424 117.057213 0.998 122.096573 1.649 122.940788 0.591 123.10437 0.558 124.112244 3.728 126.127785 2.842 128.061661 0.559 131.073486 0.628 134.096619 0.324 136.07576 0.598 136.112289 4.807 137.120041 0.82 137.928177 1.871 138.12793 2.549 138.93602 1.081 139.012344 0.432 140.143753 0.536 143.073227 1.096 145.052277 1.757 150.128143 0.732 151.012634 0.605 152.95163 1.966 154.06546 1.365 155.073181 3.082 155.894363 0.712 156.080475 0.55 156.946716 0.781 158.060165 1.487 159.068085 0.757 160.060196 0.354 160.075989 17.943001 160.091278 0.495 162.091766 2.72 166.023422 0.852 166.065811 0.661 167.07338 3.157 168.081436 0.523 168.138672 4.194 169.052689 1.824 170.060379 1.191 170.917648 5.646 170.962463 0.392 171.06813 1.365 171.916 0.741 172.076141 16.877001 173.084015 4.492 173.519562 0.617 173.904648 1.428 174.055237 0.529 174.091888 3.257 180.081131 0.748 182.06102 1.027 183.068497 2.16 184.076218 12.41 184.095261 0.382 185.083969 1.158 186.054047 0.357 186.072235 0.462 186.091812 13.252 187.099442 0.622 188.071259 0.675 188.928192 5.141 189.079025 1.467 189.926193 1.662 195.068771 0.464 196.076355 2.107 197.084076 1.502 198.091949 7.916 199.087326 1.72 200.107315 1.144 202.08699 1.369 204.080307 0.635 204.082474 0.518 210.092041 3.176 211.08522 0.696 212.107468 1.311 213.102859 1.945 214.087265 0.842 214.123459 0.464 217.088669 0.391 218.096466 0.477 221.106705 0.345 223.100464 0.565 224.107773 1.787 225.102829 0.97 226.123169 2.019 227.118744 6.277 228.139404 0.557 236.107758 1.121 237.102524 0.606 238.123291 1.524 239.118408 0.498 240.138733 0.592 248.931381 3.694 249.929718 1.051 250.123856 0.57 251.119644 2.974 252.129349 1.095 253.134415 5.214 254.154129 0.817 265.135803 0.707 266.154755 2.62 268.171143 0.648 280.169525 1.974 281.165924 3.906 282.186707 0.418 299.21283 0.398 309.197083 14.02 327.070465 1.548 327.116638 0.531 327.20697 100.0 327.299011 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010147557 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147557 SCANS=17833 41.03854 1.278 42.033749 4.079 44.049366 5.352 53.038425 1.28 55.054062 100.0 55.057228 3.527 56.04932 6.418 57.93462 1.233 58.06496 3.015 61.010426 3.182 62.018215 2.199 67.054008 9.614 68.049332 2.569 69.069649 8.087 70.064903 3.549 79.054054 1.575 80.049332 3.294 81.057144 1.094 81.069664 3.427 82.064911 12.402 83.072876 1.149 83.085335 7.983 84.080566 11.17 91.054077 2.007 92.903656 1.092 93.069763 4.195 94.064903 3.869 95.049026 1.655 95.072754 2.665 95.085312 3.788 96.08049 2.572 98.09626 7.612 107.085663 1.617 108.08065 8.589 109.088341 1.403 109.100906 1.477 110.096321 19.981001 112.112038 2.698 115.053841 1.053 117.057213 2.482 122.096497 4.099 122.940788 1.47 124.11216 5.61 126.127647 5.438 128.061661 1.39 131.073486 1.561 136.112228 7.789 137.928177 4.651 138.127899 3.673 138.935944 2.688 139.012344 1.074 140.143753 1.332 143.073227 2.726 145.052277 4.368 151.012405 1.503 152.951599 4.889 154.065475 3.394 155.073151 7.664 155.894073 1.771 156.080475 1.368 156.947021 1.942 158.060165 3.699 159.068085 1.883 160.075958 44.615002 160.091309 1.196 162.091751 3.765 166.065826 1.643 167.073441 7.851 168.081436 1.301 168.138779 5.425 169.052689 4.535 170.060379 2.961 170.917877 6.965 171.06813 3.394 171.916 1.321 172.076141 41.965 173.084015 11.17 173.518692 1.535 173.904755 3.552 174.055237 1.314 174.091827 8.099 180.081131 1.861 182.061188 2.555 183.068558 5.371 184.076279 21.603001 185.084015 2.297 186.091888 30.521 187.099411 1.339 188.071594 1.677 188.92868 4.478 189.079132 3.649 189.926575 2.264 195.068771 1.154 196.076447 5.24 197.083969 3.734 198.092041 19.684 199.087326 4.278 200.106918 2.206 202.087036 3.405 204.082474 1.288 210.092133 7.896 211.085846 1.732 212.107483 2.933 213.103043 2.093 214.087448 2.094 214.123459 1.154 218.096466 1.185 223.100433 1.404 224.10791 4.444 225.103119 1.699 226.123184 2.971 227.119141 8.206 228.140106 1.077 236.107971 2.788 237.102524 1.506 238.123444 3.005 250.123856 1.416 251.119614 7.396 252.130173 2.208 253.135239 3.558 265.135803 1.758 266.155121 3.287 280.170776 1.67 281.167572 2.212 309.198303 5.574 327.209351 2.323 END IONS BEGIN IONS TITLE=CCMSLIB00010147558 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147558 SCANS=17834 79.02079 0.648 160.075333 1.031 168.137878 0.868 170.917313 5.582 184.075485 1.088 188.927719 4.527 189.92569 0.893 248.931381 3.694 249.929718 1.051 253.133591 0.549 281.163727 0.48 309.196594 2.923 327.070465 1.548 327.116638 0.531 327.206909 100.0 327.299011 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010147559 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147559 SCANS=17835 42.0341 2.642 44.049629 8.812 55.054344 100.0 55.058811 1.626 56.049606 7.526 58.065258 8.36 61.010841 3.554 62.018623 3.166 67.054314 12.303 68.049805 1.972 69.069939 13.318 70.065269 4.497 79.021484 2.673 79.054344 2.238 80.049538 3.031 81.069885 4.4 82.065224 12.878 83.085602 24.306999 84.080887 19.082001 93.070518 2.425 94.065353 3.326 95.085625 7.412 96.080994 4.504 97.101051 1.728 98.096581 21.757 107.086044 2.754 108.080963 11.327 109.088806 2.277 109.101349 3.387 110.096603 30.573999 110.105316 1.683 111.080521 1.773 112.112259 6.591 122.096703 5.073 123.10437 2.898 124.112297 19.351999 126.127884 14.751 134.096619 1.683 136.07576 3.102 136.112335 24.952999 137.120041 4.257 138.127945 13.23 138.936142 3.073 140.143738 2.624 150.128143 3.799 151.012985 1.97 152.95166 7.635 154.065399 2.265 155.07338 2.898 155.895004 1.644 156.946182 2.262 160.060196 1.838 160.07605 91.836998 160.091263 2.571 162.091766 14.12 166.023422 4.424 166.065796 2.726 167.072983 2.46 168.138779 21.768 170.917877 29.302999 170.962463 2.032 171.916 3.845 172.076141 53.756001 173.084 12.693 173.520645 2.595 173.904327 2.443 174.091949 16.124001 182.060608 2.064 183.068344 3.858 184.076248 64.413002 184.095261 1.983 185.083923 6.008 186.054047 1.855 186.072235 2.398 186.091751 68.781998 187.099457 3.227 188.07077 2.489 188.928436 26.687 189.078873 5.499 189.92627 8.629 196.076218 7.704 197.084229 5.581 198.091843 34.719002 199.087326 4.996 200.10762 5.938 202.086945 5.706 204.080307 3.297 210.091919 12.257 211.083878 1.662 212.107468 6.805 213.102783 10.094 214.086868 2.035 217.088669 2.029 221.106705 1.789 223.100494 1.959 224.107559 6.319 225.102631 5.036 226.123154 10.481 227.118546 32.582001 228.13887 2.894 236.107422 3.707 238.123169 7.909 239.118408 2.587 240.138733 3.071 251.119705 6.186 252.128677 5.683 253.134262 27.065001 254.154129 4.242 266.154572 13.6 268.171143 3.366 280.169098 10.246 281.165802 20.271999 282.186707 2.168 299.21283 2.067 309.196991 72.771004 327.207275 77.024002 END IONS BEGIN IONS TITLE=CCMSLIB00010147560 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147560 SCANS=17836 41.03854 1.278 42.033749 4.079 44.049366 5.352 53.038425 1.28 55.054058 100.0 55.057228 3.527 55.058681 2.293 56.04932 6.418 57.93462 1.233 58.06496 3.015 61.010426 3.182 62.018215 2.199 67.054008 9.614 68.049332 2.569 69.069649 8.087 70.064903 3.549 79.054054 1.575 80.049332 3.294 81.057144 1.094 81.069664 3.427 82.064911 12.402 83.072876 1.149 83.085335 7.983 84.080566 11.17 91.054077 2.007 92.903656 1.092 93.069763 4.195 94.064903 3.869 95.049026 1.655 95.072754 2.665 95.085312 3.788 96.08049 2.572 98.09626 7.612 107.085663 1.617 108.08065 8.589 109.088341 1.403 109.100906 1.477 110.096313 19.981001 112.112038 2.698 115.053841 1.053 117.057213 2.482 122.096497 4.099 122.940788 1.47 124.11216 5.61 126.127647 5.438 128.061661 1.39 131.073486 1.561 136.112228 7.789 137.928177 4.651 138.127899 3.673 138.935944 2.688 139.012344 1.074 140.143753 1.332 143.073227 2.726 145.052277 4.368 151.012405 1.503 152.951599 4.889 154.065475 3.394 155.073151 7.664 155.894073 1.771 156.080475 1.368 156.947021 1.942 158.060165 3.699 159.068085 1.883 160.075974 44.615002 160.091309 1.196 162.091751 3.765 166.065826 1.643 167.073441 7.851 168.081436 1.301 168.138779 5.425 169.052689 4.535 170.060379 2.961 170.917877 6.965 171.06813 3.394 171.916 1.321 172.076172 41.965 173.084015 11.17 173.518692 1.535 173.904755 3.552 174.055237 1.314 174.091827 8.099 180.081131 1.861 182.061188 2.555 183.068558 5.371 184.07634 21.603001 185.084015 2.297 186.091919 30.521 187.099411 1.339 188.071594 1.677 188.92868 4.478 189.079132 3.649 189.926575 2.264 195.068771 1.154 196.076447 5.24 197.083969 3.734 198.092026 19.684 199.087326 4.278 200.106918 2.206 202.087036 3.405 204.082474 1.288 210.092133 7.896 211.085846 1.732 212.107483 2.933 213.103043 2.093 214.087448 2.094 214.123459 1.154 218.096466 1.185 223.100433 1.404 224.10791 4.444 225.103119 1.699 226.123184 2.971 227.119141 8.206 228.140106 1.077 236.107971 2.788 237.102524 1.506 238.123444 3.005 250.123856 1.416 251.119614 7.396 252.130173 2.208 253.135239 3.558 265.135803 1.758 266.155121 3.287 280.170776 1.67 281.167572 2.212 309.198303 5.574 327.209351 2.323 END IONS BEGIN IONS TITLE=CCMSLIB00010147561 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147561 SCANS=17837 79.02079 0.648 160.075333 1.031 168.137878 0.868 170.917328 5.582 184.075485 1.088 188.927719 4.527 189.92569 0.893 248.931381 3.694 249.929718 1.051 253.133591 0.549 281.163727 0.48 309.196594 2.923 327.070465 1.548 327.116638 0.531 327.206879 100.0 327.299011 0.759 END IONS BEGIN IONS TITLE=CCMSLIB00010147562 PEPMASS=327.207 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=MCE-DRUG NAME=hydroquinidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 INCHIAUX=LJOQGZACKSYWCH-LHHVKLHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147562 SCANS=17838 42.0341 2.642 44.049629 8.812 55.054367 100.0 55.058811 1.626 56.049606 7.526 58.065258 8.36 61.010841 3.554 62.018623 3.166 67.054314 12.303 68.049805 1.972 69.069939 13.318 70.065269 4.497 79.021484 2.673 79.054344 2.238 80.049538 3.031 81.069885 4.4 82.065224 12.878 83.085617 24.306999 84.080887 19.082001 93.070518 2.425 94.065353 3.326 95.085625 7.412 96.080994 4.504 97.101051 1.728 98.096581 21.757 107.086044 2.754 108.080963 11.327 109.088806 2.277 109.101349 3.387 110.096619 30.573999 110.105316 1.683 111.080521 1.773 112.112259 6.591 122.096703 5.073 123.10437 2.898 124.112297 19.351999 126.127884 14.751 134.096619 1.683 136.07576 3.102 136.112335 24.952999 137.120041 4.257 138.127945 13.23 138.936142 3.073 140.143738 2.624 150.128143 3.799 151.012985 1.97 152.95166 7.635 154.065399 2.265 155.07338 2.898 155.895004 1.644 156.946182 2.262 160.060196 1.838 160.076065 91.836998 160.091263 2.571 162.091766 14.12 166.023422 4.424 166.065796 2.726 167.072983 2.46 168.138779 21.768 170.917938 29.302999 170.962463 2.032 171.916 3.845 172.076141 53.756001 173.084 12.693 173.520645 2.595 173.904327 2.443 174.091949 16.124001 182.060608 2.064 183.068344 3.858 184.076263 64.413002 184.095261 1.983 185.083923 6.008 186.054047 1.855 186.072235 2.398 186.091736 68.781998 187.099457 3.227 188.07077 2.489 188.928436 26.687 189.078873 5.499 189.92627 8.629 196.076218 7.704 197.084229 5.581 198.091812 34.719002 199.087326 4.996 200.10762 5.938 202.086945 5.706 204.080307 3.297 210.091919 12.257 211.083878 1.662 212.107468 6.805 213.102783 10.094 214.086868 2.035 217.088669 2.029 221.106705 1.789 223.100494 1.959 224.107559 6.319 225.102631 5.036 226.123154 10.481 227.118546 32.582001 228.13887 2.894 236.107422 3.707 238.123169 7.909 239.118408 2.587 240.138733 3.071 251.119705 6.186 252.128677 5.683 253.134247 27.065001 254.154129 4.242 266.154572 13.6 268.171143 3.366 280.169098 10.246 281.165802 20.271999 282.186707 2.168 299.21283 2.067 309.196899 72.771004 327.207275 77.024002 END IONS BEGIN IONS TITLE=CCMSLIB00010147563 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147563 SCANS=17839 41.038666 1.868 42.021358 0.558 43.029152 0.485 44.013176 3.488 51.022995 0.527 53.038624 0.687 55.017963 0.369 56.013165 0.567 65.038612 2.841 67.017822 81.649002 67.020798 0.918 68.049477 7.228 69.008362 4.927 69.032562 7.293 69.05732 0.541 70.040009 0.522 70.060707 0.782 70.065033 40.827999 70.069443 0.92 71.023979 0.486 77.038605 1.301 78.033852 0.385 79.054222 0.685 80.024361 1.522 80.049507 0.418 81.069847 0.384 90.033875 0.401 91.054138 1.047 92.049492 0.746 93.033531 0.732 93.057297 1.226 94.041359 0.396 95.049171 1.366 96.019264 2.459 96.044281 5.479 97.027107 2.774 103.041679 1.43 104.049507 2.056 107.035355 0.386 108.080643 1.464 110.059631 1.213 111.044106 0.78 115.054344 0.688 117.044785 1.731 117.057274 0.346 118.052605 0.93 118.065071 0.4 119.060402 0.805 120.044434 0.588 123.030197 17.9 124.038025 0.745 129.044739 2.114 129.069962 2.372 130.040009 0.861 130.052628 1.512 131.060516 0.757 132.068375 0.679 136.063843 0.849 136.075623 100.0 136.078262 1.904 136.081161 0.843 136.086044 0.919 141.070007 3.72 142.052673 0.485 142.077881 2.16 144.05571 20.469 145.063553 0.95 147.055374 0.883 149.703094 0.585 149.71048 0.994 149.712585 0.735 149.715714 2.491 149.718399 1.01 149.720215 0.775 149.722473 0.92 149.726227 0.642 149.729553 0.616 150.041122 25.750999 154.040131 0.483 155.047928 2.527 156.05571 3.111 156.081131 0.395 157.063553 6.033 158.047684 1.082 167.04805 2.56 168.055817 0.821 169.051193 0.414 169.065079 1.128 170.035126 0.771 170.072937 2.004 171.066727 8.959 172.05069 1.045 172.074539 1.027 173.517181 0.866 173.520477 0.391 173.523727 1.511 173.526321 0.803 173.52774 1.163 181.051102 0.495 182.035095 0.857 182.059006 1.3 183.042877 5.317 183.066895 1.094 184.075394 3.036 185.082657 3.672 186.066498 0.787 196.075974 3.851 197.060074 2.515 198.030319 0.481 198.077667 10.593 199.0616 0.46 199.085709 2.111 200.069458 1.985 205.07634 0.825 210.054047 3.144 211.062408 2.172 212.057053 0.545 221.071335 0.6 223.087173 0.747 225.041214 0.466 226.072693 38.972 226.079376 0.434 227.08049 24.462999 233.071167 0.476 239.088196 0.979 242.067596 0.792 248.082382 0.549 276.077118 0.498 293.103241 0.481 303.088165 0.776 319.106781 0.534 320.070679 0.822 320.11438 67.07 360.14563 1.586 372.145538 2.681 389.173096 3.304 390.157501 1.558 415.151398 2.463 455.182831 39.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010147564 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147564 SCANS=17840 67.017769 63.294998 67.021683 1.27 68.049461 5.596 69.03334 6.605 70.060707 1.104 70.06501 57.664001 70.069443 1.299 91.054031 1.218 93.057281 1.429 96.044212 6.052 108.080513 2.067 110.059631 1.714 123.030289 9.486 136.063843 1.2 136.0755 100.0 136.086044 1.299 150.041122 31.492001 170.07309 2.83 173.517181 1.223 173.524658 1.946 173.528458 1.642 183.042648 2.495 184.075623 2.789 185.08287 1.497 196.076126 2.102 197.060196 3.553 198.077911 1.229 199.08606 2.18 200.069351 1.483 210.054276 2.336 211.06279 1.075 226.072739 22.499001 227.080597 32.933998 239.088196 1.383 320.070679 1.16 320.114471 94.726997 360.14563 2.24 372.145538 3.787 389.173096 4.666 390.157501 2.201 415.151398 3.478 455.182831 56.273998 END IONS BEGIN IONS TITLE=CCMSLIB00010147565 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147565 SCANS=17841 67.017899 100.0 68.049591 8.842 69.033524 10.435 70.060707 1.744 70.06517 91.103996 70.069733 1.78 91.054031 1.924 93.057281 2.257 96.044388 9.561 108.080879 2.535 123.030289 14.986 136.075897 99.612999 150.04126 49.754002 170.07309 4.472 173.517181 1.932 183.042648 3.943 184.075623 4.406 185.08287 2.365 196.076126 3.321 197.060196 5.613 198.077911 1.942 199.08606 3.444 200.069351 2.343 210.054276 3.69 211.06279 1.699 226.0728 35.546001 227.080765 52.033001 320.070679 1.833 320.114716 70.940002 360.14624 2.034 372.145447 2.825 END IONS BEGIN IONS TITLE=CCMSLIB00010147566 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147566 SCANS=17842 136.075287 21.641001 173.524658 3.458 239.088196 2.457 320.114105 19.983999 415.151642 6.181 455.182831 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147567 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147567 SCANS=17843 67.017494 28.150999 67.021683 1.27 68.049194 2.661 69.033119 5.54 70.064774 39.268002 70.069191 1.299 96.043961 4.159 108.080231 2.067 110.059631 1.714 136.063843 1.2 136.075287 100.0 136.086044 1.299 150.040695 9.988 173.528458 1.642 226.072296 3.189 227.080139 12.312 320.11438 94.726997 360.145294 2.24 372.145599 3.787 389.173096 4.666 390.157501 2.201 415.151123 2.705 END IONS BEGIN IONS TITLE=CCMSLIB00010147568 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147568 SCANS=17844 67.017891 100.0 68.049561 8.842 69.033531 10.435 70.06517 91.103996 91.054031 1.924 93.057281 2.257 96.044411 9.561 108.080917 2.535 123.030258 14.986 136.075867 99.612999 150.04126 49.754002 170.07312 4.472 173.517334 1.932 183.042953 3.943 184.075684 4.406 185.082642 2.16 196.076126 3.321 197.060196 5.613 198.077972 1.942 199.086349 3.444 200.069351 2.343 210.054031 3.69 211.06279 1.699 226.072754 35.546001 227.080688 52.033001 320.070679 1.833 320.114655 70.940002 360.14624 2.034 372.145447 2.825 END IONS BEGIN IONS TITLE=CCMSLIB00010147569 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147569 SCANS=17845 136.075256 21.641001 320.114258 19.983999 415.151489 6.181 455.182922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147570 PEPMASS=455.183 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=MCE-DRUG NAME=Tirabrutinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 INCHIAUX=SEJLPXCPMNSRAM-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147570 SCANS=17846 67.017464 28.150999 67.021683 1.27 68.049065 2.661 69.033096 5.54 70.064758 39.268002 70.069191 1.299 96.043968 4.159 108.080231 2.067 110.059631 1.714 136.075256 100.0 136.086044 1.299 150.040604 9.988 226.072067 3.189 227.080002 12.312 320.114288 94.726997 360.145294 2.24 372.14566 3.787 389.172638 4.666 390.157501 2.201 415.151825 2.705 END IONS BEGIN IONS TITLE=CCMSLIB00010147571 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147571 SCANS=17847 40.018333 0.152 41.026108 3.8 41.038677 0.642 42.033924 21.796 43.041763 0.363 43.054329 0.292 44.049549 10.597 54.033886 0.661 55.041698 0.424 56.0495 62.018002 56.052807 0.399 57.057346 0.338 58.065147 2.036 68.049446 0.667 69.044754 0.34 70.065086 49.244999 70.06749 0.557 71.060371 0.62 71.07309 0.17 72.08078 0.694 82.065155 0.367 83.06031 2.17 84.068161 6.799 85.075874 1.217 87.091499 0.784 97.076004 3.517 98.083992 0.16 99.084572 0.145 99.087807 0.324 99.091621 100.0 99.095024 1.204 99.098167 1.134 99.103271 1.503 99.106461 0.864 99.111313 0.408 124.086922 0.551 149.713333 0.202 149.715866 1.046 173.520721 0.571 173.523575 0.596 173.526001 0.673 175.036743 1.375 348.084595 1.052 488.192352 3.119 END IONS BEGIN IONS TITLE=CCMSLIB00010147572 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147572 SCANS=17848 42.03384 0.725 44.049454 2.917 56.049377 18.415001 56.053635 0.399 58.065037 0.606 68.049324 0.577 70.064957 23.400999 71.06031 0.433 72.080681 0.282 83.060204 1.666 84.068024 4.336 85.075874 1.217 87.091499 0.784 97.07592 2.215 99.091537 100.0 99.098259 1.134 99.103271 1.503 99.106461 0.864 99.111313 0.408 124.086922 0.551 173.520721 0.571 173.523895 0.563 173.526001 0.673 175.036743 1.375 348.0849 0.943 488.192352 3.119 END IONS BEGIN IONS TITLE=CCMSLIB00010147573 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147573 SCANS=17849 42.03384 1.575 44.049446 6.339 56.049377 40.02 56.053635 0.867 58.065037 1.316 68.049324 1.254 70.064957 50.855 71.06031 0.94 72.080681 0.612 83.060196 3.266 84.068024 9.422 85.075966 0.84 97.075928 3.562 99.091553 100.0 99.098228 1.2 173.520218 1.057 173.526001 1.462 175.036743 2.987 END IONS BEGIN IONS TITLE=CCMSLIB00010147574 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147574 SCANS=17850 44.04945 1.128 56.049377 5.099 70.064964 6.343 83.060196 1.666 84.068054 1.186 85.075851 1.217 87.091522 0.784 97.075912 2.215 99.091522 100.0 99.098297 1.134 99.103271 1.503 99.106483 0.864 99.111313 0.408 124.086998 0.5 173.52124 0.571 348.085144 0.943 488.193451 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010147575 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147575 SCANS=17851 44.049557 0.382 56.049385 2.076 70.064957 2.579 83.060204 1.309 84.067986 0.594 85.075867 1.091 87.091476 0.866 97.075912 1.658 99.091545 100.0 99.098236 1.187 99.103271 1.141 99.106445 0.849 124.086845 0.64 173.520599 0.613 173.523895 0.654 348.084534 0.762 488.19223 3.622 END IONS BEGIN IONS TITLE=CCMSLIB00010147576 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147576 SCANS=17852 42.033787 1.493 44.049438 7.241 56.049377 42.076 56.0527 0.744 58.065155 0.813 68.049179 0.934 70.064949 51.310001 71.060387 0.734 83.060219 3.355 84.068016 9.347 85.076057 0.807 97.075943 3.417 99.091537 100.0 99.098274 1.213 173.526001 1.671 175.036697 3.413 END IONS BEGIN IONS TITLE=CCMSLIB00010147577 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147577 SCANS=17853 44.049454 1.135 56.0494 5.13 70.064987 6.382 83.060242 1.637 84.068069 1.193 85.075851 1.224 87.091461 0.7 97.075912 2.229 99.09156 100.0 99.098213 1.141 99.103287 1.187 99.106537 0.827 124.086899 0.404 173.521332 0.575 348.085388 0.949 END IONS BEGIN IONS TITLE=CCMSLIB00010147578 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147578 SCANS=17854 44.049557 0.41 56.049374 2.224 70.064934 2.603 83.060188 1.402 84.06797 0.636 85.075829 1.169 87.091446 0.928 97.075905 1.776 99.091515 100.0 99.098274 1.271 99.103226 1.218 99.106438 0.886 124.086853 0.686 173.523895 0.7 348.08429 0.816 488.192291 3.879 END IONS BEGIN IONS TITLE=CCMSLIB00010147579 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1 INCHIAUX=MTPVBMVUENFFLL-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147579 SCANS=17855 51.022987 0.924 51.773113 0.245 53.038628 0.914 75.022919 0.295 77.038582 12.956 78.033859 0.208 79.054214 0.627 81.033531 0.17 92.049492 0.788 95.049164 15.441 102.033875 1.098 104.049484 10.146 105.044777 2.658 117.044823 0.226 120.044426 3.778 129.044754 25.341 129.046906 0.351 130.040024 5.378 132.044418 3.859 140.04953 0.189 145.039749 0.414 145.064987 0.183 147.055298 0.469 149.713913 0.419 149.716202 0.861 149.718613 0.214 152.062164 2.829 153.069946 3.563 154.065292 0.21 165.070175 0.385 169.065018 0.2 173.51918 0.482 173.522446 0.512 173.52536 0.579 178.065338 0.263 179.073273 0.611 180.081009 5.097 190.065308 0.696 192.068405 0.466 205.076324 2.755 206.084198 1.159 207.046814 0.347 207.077087 0.333 207.080368 0.668 207.08284 0.482 207.091949 100.0 207.101151 0.631 207.103439 0.744 207.106628 0.249 207.10994 0.167 223.086975 0.361 234.102982 5.632 235.081741 0.421 235.087067 52.676998 235.100815 0.247 235.143692 0.421 252.113815 18.059 278.093231 0.977 389.14328 0.828 END IONS BEGIN IONS TITLE=CCMSLIB00010147580 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1 INCHIAUX=MTPVBMVUENFFLL-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147580 SCANS=17856 129.044586 1.83 132.044327 4.149 149.71376 0.698 173.51918 0.803 207.046814 0.577 207.092087 100.0 234.103226 4.163 235.087219 87.718002 235.143692 0.7 252.113815 30.072001 278.093231 1.626 389.14328 1.378 END IONS BEGIN IONS TITLE=CCMSLIB00010147581 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1 INCHIAUX=MTPVBMVUENFFLL-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147581 SCANS=17857 149.71376 0.795 207.092133 3.039 234.103226 4.746 235.087204 100.0 235.143692 0.799 252.113846 20.146 278.09317 1.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147582 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1 INCHIAUX=MTPVBMVUENFFLL-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147582 SCANS=17858 129.044586 1.83 132.044327 4.149 173.51918 0.803 207.046814 0.577 207.092087 100.0 234.103195 2.845 235.087311 7.655 END IONS BEGIN IONS TITLE=CCMSLIB00010147583 PEPMASS=389.141 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=MCE-DRUG NAME=RSV604 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1 INCHIAUX=MTPVBMVUENFFLL-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147583 SCANS=17859 207.092728 1.192 234.103287 4.326 235.087219 100.0 252.1138 55.631001 278.093323 2.058 389.14328 2.55 END IONS BEGIN IONS TITLE=CCMSLIB00010147584 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010147584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147584 SCANS=17860 41.026112 0.082 41.038677 4.586 42.033916 16.874001 43.054325 0.062 44.04953 1.973 46.99493 0.123 53.038654 0.336 54.033863 0.103 55.04171 0.136 55.054268 9.063 56.049438 0.763 57.057362 0.654 58.805557 0.13 61.010357 0.305 62.01825 0.135 65.038597 0.191 67.054153 0.42 68.049484 3.792 69.069893 2.322 70.065109 25.344 70.06739 0.289 79.054237 0.128 80.049454 0.619 81.057304 0.683 82.065147 0.772 83.072983 0.963 84.080414 1.411 92.0495 0.142 93.057304 0.71 94.065147 0.176 95.049133 0.07 96.08075 3.928 98.091484 0.241 98.094315 0.254 98.096313 100.0 98.099419 1.25 98.102951 0.899 98.107613 0.875 98.110832 0.404 98.115349 0.211 106.065033 0.097 108.08078 0.104 110.060089 0.173 110.096191 0.172 118.065132 0.416 119.07296 0.078 120.080963 0.063 122.096329 0.16 124.112053 0.166 134.09642 2.501 148.111954 0.129 149.713821 0.052 149.715927 0.181 149.71817 0.059 150.124237 0.052 150.127777 2.082 152.143173 0.256 156.94426 0.157 174.976639 0.178 218.111771 0.123 233.201614 5.908 235.161072 0.293 235.174057 0.18 235.217163 46.611 235.244156 0.119 235.272949 0.315 235.288025 0.114 END IONS BEGIN IONS TITLE=CCMSLIB00010147585 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010147585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147585 SCANS=17861 42.033745 0.601 44.049305 0.738 46.99493 0.26 55.053993 1.444 56.049221 0.726 58.805557 0.274 61.010357 0.644 62.01825 0.285 67.053871 0.409 69.069794 0.297 70.064827 5.774 84.080414 2.985 96.080452 1.388 98.096092 100.0 98.103088 1.902 98.107613 1.851 98.110832 0.854 98.115349 0.446 110.096191 0.363 122.096146 0.328 124.112053 0.352 134.096222 1.661 148.111801 0.254 150.127625 1.561 152.143173 0.541 156.94426 0.331 174.976639 0.376 218.111771 0.26 233.201614 12.499 235.161072 0.621 235.174057 0.381 235.217163 98.607002 235.244156 0.252 235.272949 0.666 235.288025 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010147586 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010147586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147586 SCANS=17862 61.01038 0.84 62.018333 0.356 70.064812 1.366 84.080421 1.396 96.08046 1.315 98.096107 100.0 98.103119 1.699 98.107635 1.796 98.110847 0.922 124.112053 0.459 134.096252 2.164 150.127762 1.021 152.143494 0.48 233.201614 16.287001 235.21727 30.74 END IONS BEGIN IONS TITLE=CCMSLIB00010147587 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010147587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147587 SCANS=17863 58.805557 0.278 156.94426 0.336 174.976639 0.381 218.111771 0.264 233.202942 0.291 235.161072 0.629 235.174057 0.387 235.217133 100.0 235.272949 0.675 235.288025 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010147588 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=MCE-DRUG NAME=Sparteine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 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=3 SPECTRUMID=CCMSLIB00010147588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147588 SCANS=17864 42.033745 0.601 44.049305 0.738 46.99493 0.26 55.053993 1.444 56.049221 0.726 61.010315 0.346 62.018169 0.285 67.053871 0.409 69.069794 0.297 70.064827 5.774 84.080414 2.985 96.080452 1.388 98.096077 100.0 98.103073 1.902 98.107597 1.851 98.110817 0.854 98.115349 0.446 110.096191 0.363 122.096146 0.328 134.096176 1.266 148.111801 0.254 150.127548 1.561 152.142944 0.541 233.201477 3.581 235.217163 5.307 235.244156 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010147589 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147589 SCANS=17865 41.038666 0.13 42.033901 2.186 42.915833 0.235 42.918209 0.293 43.017929 0.084 43.029156 0.559 43.041748 0.136 44.049534 0.283 51.02298 0.768 52.018227 1.52 53.013466 0.778 53.026127 0.067 53.038612 1.04 54.033859 2.486 55.017895 0.141 55.02911 0.378 55.041698 0.125 55.054249 1.268 56.049538 0.311 60.04443 0.161 65.038597 0.231 67.054199 2.433 68.049461 1.848 69.044701 3.421 70.028717 0.578 70.064903 0.109 72.080727 0.617 78.033806 1.082 79.029068 1.406 79.054192 0.677 80.036873 0.306 80.049438 11.53 80.052185 0.139 81.044701 3.014 81.057289 0.294 81.069824 2.817 83.085548 0.087 84.080696 0.147 91.054214 0.28 93.06987 0.183 95.049095 0.281 95.060356 12.468 95.063812 0.115 95.085495 2.499 96.044373 2.201 96.055595 7.715 97.035942 0.082 97.039619 21.153999 97.042923 0.206 98.06002 0.152 98.096367 2.333 105.044693 0.18 106.040024 0.34 107.060379 0.08 107.085548 0.24 108.055664 0.163 109.064766 2.953 109.101151 2.593 110.096481 0.15 119.060432 0.145 120.055664 0.479 121.076012 0.188 122.050659 0.276 122.06295 0.185 122.065971 0.416 122.071243 100.0 122.073372 0.738 122.076073 0.983 122.07888 0.714 122.081398 0.12 122.092087 0.299 123.080406 1.161 124.112045 0.287 126.091278 0.203 131.060287 0.158 132.055603 0.388 133.063416 0.901 135.07991 0.15 140.106995 1.589 148.086914 13.036 148.093796 0.101 149.712753 0.137 149.715836 0.317 149.718842 0.18 150.089142 0.161 150.095551 0.092 150.102615 15.442 150.109772 0.084 150.116058 0.154 152.092743 0.172 152.10704 5.494 152.117981 0.102 152.121506 0.153 162.090057 0.137 165.113815 0.167 168.102112 2.77 173.51828 0.202 173.523331 0.276 173.526428 0.235 180.102158 1.81 194.153946 0.081 198.112656 0.395 222.149109 9.623 265.191956 2.743 386.255188 15.823 END IONS BEGIN IONS TITLE=CCMSLIB00010147590 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147590 SCANS=17866 42.915833 0.612 42.918209 0.763 44.049507 0.325 55.054279 0.76 56.049538 0.808 60.04443 0.42 67.054146 1.392 70.064903 0.285 72.080719 1.604 79.054153 0.403 80.04937 2.726 81.044617 0.757 81.069786 3.187 95.06028 2.83 95.085457 4.347 96.044388 0.335 96.055405 0.734 97.039619 0.825 98.060043 0.396 98.096359 6.067 106.040436 0.269 107.085625 0.624 108.055908 0.272 109.064735 5.192 109.101112 6.742 110.096481 0.391 120.055847 0.62 122.050659 0.717 122.071274 100.0 122.07888 1.858 122.092087 0.777 123.080399 3.02 124.111946 0.745 126.091232 0.528 133.063431 0.652 135.07991 0.39 140.106995 4.131 148.087036 14.574 150.089142 0.419 150.102737 12.041 150.116058 0.401 152.092743 0.447 152.107071 14.287 152.117981 0.264 152.121506 0.397 162.090057 0.355 165.113815 0.435 168.102173 7.204 173.51828 0.525 173.522858 0.718 173.526581 0.61 180.102295 4.708 198.112869 0.618 222.149506 9.136 265.191956 7.134 386.255188 41.146 END IONS BEGIN IONS TITLE=CCMSLIB00010147591 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147591 SCANS=17867 44.049507 0.355 55.054279 0.831 56.049538 0.883 60.04443 0.459 67.054146 1.52 70.064903 0.311 72.080635 1.753 79.054153 0.44 80.049362 2.979 81.044617 0.827 81.069725 3.483 95.060265 3.092 95.085403 4.75 96.044388 0.366 96.055405 0.802 97.039619 0.902 98.060043 0.433 98.096321 6.63 106.040436 0.293 107.085625 0.682 108.055908 0.297 109.06472 5.673 109.101067 7.367 110.096481 0.427 120.055847 0.678 122.071182 100.0 122.078896 2.03 122.092018 0.849 123.08033 3.299 124.111946 0.814 126.091232 0.577 133.063431 0.712 135.07991 0.427 140.106995 4.514 148.08696 15.924 150.102631 10.467 150.116058 0.438 152.092743 0.488 152.106995 15.611 152.117981 0.289 152.121506 0.434 162.090057 0.388 168.102051 7.871 173.522385 0.784 180.102127 4.543 198.112701 0.632 222.149338 5.109 265.191467 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010147592 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147592 SCANS=17868 42.915833 1.487 42.918209 1.855 122.070747 10.521 150.102234 1.415 173.526581 1.482 222.148972 1.546 386.255066 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147593 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147593 SCANS=17869 72.080986 0.54 80.049408 0.529 81.070145 0.495 95.060341 0.686 95.085808 0.726 98.096497 1.931 109.064835 0.889 109.10128 1.907 122.050659 0.717 122.071381 100.0 122.078842 0.941 122.092155 0.693 123.080643 0.843 140.10701 1.252 148.087158 9.233 150.089142 0.419 150.102829 12.041 152.107193 8.246 165.113815 0.435 168.102341 4.723 173.51828 0.525 173.523438 0.571 180.102432 4.708 198.113037 0.618 222.149643 9.136 265.192078 7.134 386.256439 4.542 END IONS BEGIN IONS TITLE=CCMSLIB00010147594 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147594 SCANS=17870 44.049507 0.355 55.054279 0.831 56.049538 0.883 60.04443 0.459 67.054199 1.52 70.064903 0.311 72.080681 1.753 79.054153 0.44 80.049416 2.979 81.044617 0.827 81.069778 3.483 95.060303 3.092 95.085442 4.75 96.044388 0.366 96.055435 0.802 97.039619 0.902 98.060043 0.433 98.096359 6.63 106.040436 0.293 107.085625 0.682 108.055908 0.297 109.064743 5.673 109.101082 7.367 110.096481 0.427 120.055847 0.678 122.07119 100.0 122.078796 2.03 122.092018 0.849 123.080353 3.299 124.11203 0.814 126.091232 0.577 133.063431 0.712 135.07991 0.427 140.106934 4.514 148.086914 15.924 150.1026 10.467 152.092743 0.488 152.106934 15.611 152.117981 0.289 152.121506 0.434 162.090057 0.388 168.101959 7.871 173.522385 0.784 180.102097 4.543 198.112701 0.632 222.149185 5.109 265.190918 2.092 END IONS BEGIN IONS TITLE=CCMSLIB00010147595 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147595 SCANS=17871 42.915833 1.487 42.918209 1.855 122.070724 10.521 150.102234 1.415 222.148514 1.546 386.254974 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147596 PEPMASS=386.255 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=MCE-DRUG NAME=buspirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147596 SCANS=17872 72.080986 0.54 80.049408 0.529 81.070145 0.495 95.06044 0.686 95.085808 0.726 98.096603 1.931 109.064972 0.889 109.101418 1.907 122.050659 0.717 122.071495 100.0 122.092155 0.693 123.080566 0.843 140.107071 1.252 148.087234 9.233 150.10289 12.041 152.107269 8.246 165.113815 0.435 168.102402 4.723 173.51828 0.525 180.102432 4.708 198.113113 0.601 222.149551 9.136 265.191895 7.134 386.256165 4.542 END IONS BEGIN IONS TITLE=CCMSLIB00010147597 PEPMASS=493.197 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=MCE-DRUG NAME=cilnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ INCHIAUX=KJEBULYHNRNJTE-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147597 SCANS=17873 41.038685 0.566 50.015186 0.191 51.022999 1.268 53.038631 0.283 59.049274 0.183 62.015079 0.18 63.022953 1.811 65.038605 12.437 69.033272 0.498 77.038612 1.276 78.046432 0.752 79.05423 0.657 89.038628 2.368 91.054253 40.724998 91.057007 0.555 93.069962 0.183 95.049171 1.37 102.046425 0.55 103.054291 0.718 104.062111 1.077 105.044724 0.191 105.06987 0.375 107.08548 2.495 115.054276 41.928001 115.058075 0.527 116.062096 1.911 117.0672 0.255 117.069908 100.0 117.071991 1.534 117.074829 0.92 117.078766 0.532 119.085579 13.518 135.080505 1.906 149.71347 0.348 149.716553 1.145 149.717987 0.43 168.081055 0.47 171.104477 0.392 173.515961 0.493 173.521896 0.503 173.524628 0.736 173.527039 0.651 173.529739 0.578 180.081085 0.376 181.088867 0.264 182.096649 0.642 184.07608 0.373 198.091751 0.235 208.075989 0.418 210.091583 0.199 212.070892 0.291 226.086655 6.892 242.081497 0.303 254.081299 0.295 271.084595 3.384 281.140198 0.515 317.077118 3.772 331.130615 0.455 375.119537 2.927 415.213776 0.332 END IONS BEGIN IONS TITLE=CCMSLIB00010147598 PEPMASS=493.197 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=MCE-DRUG NAME=cilnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ INCHIAUX=KJEBULYHNRNJTE-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147598 SCANS=17874 69.033272 1.041 91.054085 7.666 107.085381 4.418 115.054184 21.225 117.069847 100.0 117.078766 1.112 119.085533 16.493 135.08049 3.984 173.515961 1.03 173.527603 1.361 173.529739 1.207 226.086899 2.727 271.085266 2.913 281.140198 1.077 317.076447 0.855 331.130615 0.95 375.120575 5.616 415.213776 0.694 END IONS BEGIN IONS TITLE=CCMSLIB00010147599 PEPMASS=493.197 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=MCE-DRUG NAME=cilnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ INCHIAUX=KJEBULYHNRNJTE-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147599 SCANS=17875 69.033272 1.144 91.054085 8.424 107.085381 4.855 115.054169 23.323999 117.069817 100.0 117.080238 0.991 119.085472 9.716 135.080719 1.862 173.529739 1.327 226.086899 2.997 271.085266 3.201 317.076874 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010147600 PEPMASS=493.197 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=MCE-DRUG NAME=cilnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ INCHIAUX=KJEBULYHNRNJTE-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147600 SCANS=17876 115.05452 1.31 117.069862 100.0 117.077805 0.874 117.080238 0.833 119.085533 13.115 135.080551 2.601 173.527603 1.475 281.140198 1.167 331.130615 1.03 375.120605 6.09 415.213776 0.753 END IONS BEGIN IONS TITLE=CCMSLIB00010147601 PEPMASS=493.197 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=MCE-DRUG NAME=cilnidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ INCHIAUX=KJEBULYHNRNJTE-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147601 SCANS=17877 115.054146 1.571 117.069855 100.0 117.07827 1.112 119.085564 16.493 135.080368 3.984 173.515961 1.03 317.075958 0.784 375.120544 3.97 END IONS BEGIN IONS TITLE=CCMSLIB00010147602 PEPMASS=587.109 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=MCE-DRUG NAME=Razuprotafib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 INCHI=InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 INCHIAUX=KWJDHELCGJFUHW-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147602 SCANS=17878 44.97942 2.151 58.995026 6.033 65.038643 0.761 70.995018 13.991 82.99501 1.05 91.054276 1.812 92.049515 0.945 97.010643 0.718 105.070015 0.664 106.065025 1.528 110.005943 11.501 115.051941 0.529 115.054276 16.198999 116.062088 6.67 117.057358 5.699 118.065186 4.227 119.072906 1.599 124.02153 0.565 126.967087 22.643999 128.049515 1.276 130.065216 5.301 131.073029 1.812 132.080811 10.296 134.018402 0.801 134.096542 0.985 136.021698 1.25 140.049469 0.626 142.065216 5.961 143.066467 0.543 143.073029 100.0 143.075546 1.701 144.080872 1.079 146.060043 6.104 147.026489 0.786 149.029465 1.585 149.042343 0.744 149.7155 2.938 149.71785 0.906 152.982803 0.923 159.026566 1.55 160.034363 0.549 160.075851 3.517 161.029526 0.652 167.993851 15.557 173.5186 1.92 173.52327 2.426 173.527161 0.607 173.529251 1.957 174.037506 0.797 175.045349 5.379 176.053116 27.886999 178.086304 3.874 179.993958 11.158 191.993927 1.439 201.048401 1.175 251.064072 2.271 268.025696 0.668 285.052063 58.812 507.151093 1.591 END IONS BEGIN IONS TITLE=CCMSLIB00010147603 PEPMASS=587.109 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=MCE-DRUG NAME=Razuprotafib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 INCHI=InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 INCHIAUX=KWJDHELCGJFUHW-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147603 SCANS=17879 58.994862 1.239 106.064934 2.598 110.005882 3.367 115.05439 1.585 118.065186 2.282 119.072777 1.099 126.967026 17.249001 130.065186 1.515 132.080536 3.567 142.065216 2.812 143.073013 57.479 146.059937 8.423 159.02681 1.546 160.075851 4.169 167.993851 10.775 173.5186 3.265 173.529251 3.327 174.037613 1.146 176.053162 25.315001 178.086288 6.588 179.994186 6.163 251.064011 1.846 285.052155 100.0 507.151093 2.705 END IONS BEGIN IONS TITLE=CCMSLIB00010147604 PEPMASS=587.109 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=MCE-DRUG NAME=Razuprotafib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 INCHI=InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 INCHIAUX=KWJDHELCGJFUHW-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147604 SCANS=17880 58.994862 2.156 106.064941 4.519 110.005882 5.858 115.05439 2.758 118.065186 3.97 119.072777 1.912 126.967026 30.009001 130.065186 2.636 132.080536 6.205 142.065216 4.892 143.073013 100.0 146.059937 14.653 159.02681 2.691 160.075851 7.254 167.993851 18.745001 173.529251 5.788 174.037613 1.994 176.053131 44.042999 178.086502 2.217 179.994186 10.723 251.064011 3.212 285.052612 35.75 END IONS BEGIN IONS TITLE=CCMSLIB00010147605 PEPMASS=587.109 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=MCE-DRUG NAME=Razuprotafib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 INCHI=InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 INCHIAUX=KWJDHELCGJFUHW-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147605 SCANS=17881 106.064919 1.93 173.518356 3.252 176.053635 1.717 178.086136 6.588 285.052063 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147606 PEPMASS=587.109 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=MCE-DRUG NAME=Razuprotafib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 INCHI=InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 INCHIAUX=KWJDHELCGJFUHW-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147606 SCANS=17882 173.518845 5.31 178.086517 5.473 285.052124 100.0 507.151093 4.399 END IONS BEGIN IONS TITLE=CCMSLIB00010147607 PEPMASS=226.046 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=MCE-DRUG NAME=furazolidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ INCHIAUX=PLHJDBGFXBMTGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147607 SCANS=17883 41.02607 12.544 42.033787 22.355 51.02285 14.827 52.018246 6.5 53.002258 9.113 54.010029 11.616 54.033859 12.294 55.017921 6.224 61.010555 19.155001 64.018188 36.438 65.026077 6.659 66.021263 8.582 67.005287 18.48 67.041573 100.0 69.008385 5.087 79.021217 16.349001 80.013062 12.235 81.044716 15.261 82.005035 5.455 83.036377 16.591999 87.031448 14.592 94.016129 4.632 95.036484 95.724998 109.03965 10.266 111.031372 10.223 113.034431 34.016998 121.039612 10.58 122.011086 84.872002 137.034622 62.827 138.01297 13.975 139.013824 56.939999 149.034851 9.74 149.715439 11.47 149.717865 5.514 150.951218 12.743 166.008331 18.827999 209.043533 23.277 226.046524 57.979 END IONS BEGIN IONS TITLE=CCMSLIB00010147608 PEPMASS=226.046 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=MCE-DRUG NAME=furazolidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ INCHIAUX=PLHJDBGFXBMTGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147608 SCANS=17884 42.033787 22.813 51.02285 15.13 54.009937 9.685 54.033863 10.031 61.010517 19.547001 67.041489 100.0 79.021217 16.684 83.036377 16.931 87.031448 14.89 95.036446 97.684998 111.031372 10.433 113.034431 34.714001 122.01104 67.223 137.034683 31.802999 138.01297 14.261 139.013809 58.105999 149.034851 9.939 150.951218 13.004 166.008331 19.214001 209.043533 23.753 226.046524 59.166 END IONS BEGIN IONS TITLE=CCMSLIB00010147609 PEPMASS=226.046 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=MCE-DRUG NAME=furazolidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ INCHIAUX=PLHJDBGFXBMTGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147609 SCANS=17885 42.033794 22.813 51.02285 15.13 54.009937 9.685 54.033863 10.031 61.010578 9.952 67.041504 100.0 83.036377 15.243 122.011024 35.433998 138.01297 14.261 END IONS BEGIN IONS TITLE=CCMSLIB00010147610 PEPMASS=226.046 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=MCE-DRUG NAME=furazolidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ INCHIAUX=PLHJDBGFXBMTGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147610 SCANS=17886 42.03381 23.805 61.010464 22.163 67.041489 100.0 79.021423 11.833 83.036354 19.868 87.031448 17.473 95.036469 79.521004 122.011024 78.883003 137.034714 30.434999 139.013809 68.184998 149.034851 11.663 166.008514 19.705999 209.043854 21.959 END IONS BEGIN IONS TITLE=CCMSLIB00010147611 PEPMASS=226.046 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=MCE-DRUG NAME=furazolidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ INCHIAUX=PLHJDBGFXBMTGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147611 SCANS=17887 42.033733 14.612 61.010536 20.011 67.041458 33.921001 79.021095 17.08 83.036392 15.361 95.03643 100.0 111.031372 10.68 113.034431 35.536999 122.011139 16.179001 137.034653 32.556 139.013794 57.175999 150.951218 13.312 166.008163 19.669001 209.043274 24.316 226.046524 60.568001 END IONS BEGIN IONS TITLE=CCMSLIB00010147612 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147612 SCANS=17888 51.022957 1.019 53.038589 1.377 55.017883 3.426 65.038574 6.209 77.038589 3.075 79.054146 1.249 89.038528 1.173 91.054199 12.865 93.033455 2.104 94.041306 1.133 95.049103 1.687 105.033463 5.631 106.041245 1.243 107.049042 6.129 107.085556 1.459 111.043915 0.867 115.054222 3.731 118.041306 3.04 119.04911 2.306 119.085358 11.674 120.088715 8.3 121.028374 7.453 121.092094 1.744 122.03611 0.896 123.044075 0.978 128.062027 1.961 129.069901 4.378 131.049057 2.143 133.028412 1.644 134.036255 1.152 135.044022 2.613 139.05423 1.284 141.069901 1.695 144.057053 0.956 145.028381 3.085 145.064713 1.079 146.036224 1.417 147.044022 2.44 149.023376 5.133 149.706207 1.429 149.710556 0.746 149.713531 2.362 149.71611 5.412 149.718246 1.119 149.71962 1.818 149.72287 1.492 149.728455 1.288 151.039017 1.178 152.061996 2.334 153.069855 5.27 154.077698 1.251 155.085495 3.295 157.064819 3.854 161.023438 2.321 163.039108 1.592 163.054276 1.252 164.062149 1.831 165.069977 19.52 166.077728 1.971 167.03421 1.355 167.049286 2.594 167.085617 3.104 168.057098 3.057 169.064941 1.814 170.036331 1.9 173.52092 1.977 173.521896 1.686 173.52449 2.747 173.526352 1.526 173.528183 2.165 175.038864 1.454 176.061966 0.868 177.069946 3.41 179.033997 5.088 181.064926 2.583 182.072891 1.332 183.080566 5.942 185.059906 0.894 190.077744 2.156 191.085617 3.306 193.064957 1.7 194.072556 4.342 195.044495 4.734 195.080643 5.878 197.059601 2.557 198.067581 1.385 207.080566 1.362 209.096451 0.943 211.075623 4.349 212.08345 1.027 213.091309 2.37 215.085739 0.732 218.072998 0.891 219.080658 1.521 221.059982 1.903 223.075745 7.274 225.091202 1.487 226.063141 1.803 235.075394 0.85 236.083435 1.182 237.091431 2.114 238.062546 1.386 239.063309 0.723 239.070496 61.629002 240.078369 15.868 241.086319 3.839 247.075104 1.485 249.054688 1.277 250.062714 0.776 251.071014 2.334 251.107315 1.845 252.078308 1.608 263.070404 2.246 264.077972 0.772 265.086273 1.304 267.065582 78.352997 268.073486 57.356998 269.08136 3.54 279.065826 9.732 279.099121 1.331 281.081909 17.412001 292.073639 2.31 293.081604 6.276 295.061859 3.035 297.076324 100.0 307.059875 1.124 307.097198 10.215 309.07666 1.89 321.076141 19.597 327.086731 4.516 335.09198 6.703 351.086639 15.195 363.087158 9.707 381.097778 14.831 399.108398 16.000999 417.118805 30.231001 END IONS BEGIN IONS TITLE=CCMSLIB00010147613 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147613 SCANS=17889 91.054031 2.987 107.048927 7.829 107.085556 1.863 119.049088 2.946 119.085358 14.912 120.088715 10.602 121.028358 3.987 121.092094 2.227 131.04892 2.737 133.028595 2.065 135.043976 3.338 145.028351 3.941 147.044083 3.116 149.023483 3.17 157.064835 2.43 161.023468 2.965 163.039108 2.034 165.069839 2.817 167.085464 2.378 173.519806 2.526 173.523972 3.509 173.528549 2.766 175.038635 1.705 179.033981 6.499 183.081177 2.129 194.072235 1.668 195.045975 2.092 195.080856 7.508 197.059387 1.783 211.076248 1.961 213.091339 3.028 223.075912 9.291 225.091202 1.899 226.063522 2.304 237.091675 2.701 239.070801 20.125999 240.078552 17.921 241.086746 4.903 247.074814 1.897 251.071396 2.981 251.107315 2.357 252.078308 1.681 267.065887 95.134003 268.073822 73.265999 269.081726 3.507 279.065948 12.431 279.099121 1.701 281.08194 22.240999 292.073853 2.868 293.082092 5.107 295.062408 3.877 297.076721 100.0 307.097748 13.048 309.07666 2.414 321.076538 22.976 327.086731 5.769 335.092041 8.562 351.087158 16.414 363.08725 12.4 381.098022 18.945 399.108398 20.438999 417.118805 38.616001 END IONS BEGIN IONS TITLE=CCMSLIB00010147614 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147614 SCANS=17890 91.054031 3.14 107.048927 8.23 107.085556 1.958 119.049088 3.097 119.085388 14.663 120.08873 9.565 121.028358 4.191 121.092216 2.109 131.04892 2.877 133.028595 2.171 135.043976 3.509 145.028351 4.142 147.044083 3.276 149.023483 3.333 157.064835 2.554 161.023468 3.117 163.039108 2.138 165.069839 2.961 167.085464 2.5 173.528549 2.907 175.038635 1.792 179.033981 6.831 183.081177 2.237 194.072235 1.753 195.045975 2.199 195.080856 7.892 197.059387 1.875 211.076248 2.061 213.091339 3.182 223.075912 9.767 225.091202 1.996 226.063522 2.422 237.091675 2.839 239.070801 21.156 240.078552 18.837 241.086746 5.154 247.074814 1.994 251.071396 3.133 251.107315 2.478 252.078308 1.767 267.065887 100.0 268.073822 77.014 269.081726 3.686 279.066132 13.067 279.099121 1.788 281.081879 23.379 292.073853 3.014 293.082092 5.368 297.076904 52.803001 307.097595 13.716 309.07666 2.537 321.07666 5.136 END IONS BEGIN IONS TITLE=CCMSLIB00010147615 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147615 SCANS=17891 119.085426 14.912 120.088791 10.195 121.091766 1.96 173.519806 2.526 173.523422 3.509 267.065887 35.577999 279.065308 3.42 281.082458 2.567 295.062408 3.877 297.076935 100.0 307.097992 7.369 321.076996 22.976 327.086945 5.769 335.091919 8.562 351.087616 16.414 363.087433 12.4 381.098419 18.945 399.109375 9.741 417.11911 4.843 END IONS BEGIN IONS TITLE=CCMSLIB00010147616 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147616 SCANS=17892 119.085251 29.159 120.088638 20.764999 121.092262 4.362 173.524612 5.924 267.065521 10.704 297.076172 100.0 321.075439 20.924999 327.086243 5.138 335.092468 4.582 351.086609 26.534 363.086884 11.09 381.097443 25.273001 399.107941 40.029999 417.118774 75.629997 END IONS BEGIN IONS TITLE=CCMSLIB00010147617 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147617 SCANS=17893 91.054031 3.14 107.048927 8.23 107.085556 1.958 119.049088 3.097 119.085342 14.663 120.08873 9.565 121.028358 4.191 121.092216 2.109 131.04892 2.877 133.028595 2.171 135.043976 3.509 145.028351 4.142 147.044083 3.276 149.023483 3.333 157.064835 2.554 161.023468 3.117 163.039108 2.138 165.069839 2.961 167.085464 2.5 175.038635 1.792 179.033981 6.831 183.081177 2.237 194.072235 1.753 195.045975 2.199 195.080856 7.892 197.059387 1.875 211.076248 2.061 213.091339 3.182 223.075912 9.767 225.091202 1.996 226.063522 2.422 237.091675 2.839 239.070755 21.156 240.078537 18.837 241.086746 5.154 247.074814 1.994 251.071396 3.133 251.107315 2.478 252.078308 1.767 267.065857 100.0 268.073792 77.014 269.081726 3.686 279.06601 13.067 279.099121 1.788 281.081909 23.379 292.073853 3.014 293.082092 5.368 297.076904 52.803001 307.097382 13.716 309.07666 2.537 321.07666 5.136 END IONS BEGIN IONS TITLE=CCMSLIB00010147618 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147618 SCANS=17894 119.085426 14.912 120.088799 10.195 121.091766 1.96 173.519806 2.526 267.065918 35.577999 279.065308 3.42 281.082458 2.567 295.062408 3.877 297.076904 100.0 307.097992 7.369 321.076935 22.976 327.086945 5.769 335.091919 8.562 351.087677 16.414 363.087616 12.4 381.098328 18.945 399.109375 9.741 417.11911 4.843 END IONS BEGIN IONS TITLE=CCMSLIB00010147619 PEPMASS=417.118 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=MCE-DRUG NAME=Puerarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147619 SCANS=17895 119.085159 29.159 120.088585 20.764999 121.092262 4.362 173.524612 5.924 267.065521 10.704 297.076111 100.0 321.075409 20.924999 327.086243 5.138 335.092468 4.582 351.086578 26.534 363.086884 11.09 381.097382 25.273001 399.107635 40.029999 417.118561 75.629997 END IONS BEGIN IONS TITLE=CCMSLIB00010147620 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147620 SCANS=17896 53.038631 0.856 55.054253 5.834 57.06987 1.708 67.041672 0.809 77.038567 1.494 79.054115 1.016 80.049355 2.694 83.049171 0.972 84.080742 6.086 95.049126 1.309 98.06002 0.917 115.054314 1.892 128.049515 1.358 129.044708 1.045 138.046509 0.497 139.054337 0.792 140.049515 4.883 141.069778 0.835 145.064819 1.768 149.694595 0.459 149.706726 1.055 149.713089 1.552 149.715942 3.476 149.718002 1.334 149.720276 1.599 149.726257 1.173 149.73201 0.505 150.046494 1.126 151.054291 2.395 152.062073 26.927 153.0569 0.908 153.06987 23.632 154.06514 1.385 155.060455 0.745 163.054321 5.283 164.049606 2.779 164.062134 2.107 165.057373 1.04 165.069992 37.208 166.065247 2.882 166.077789 2.245 167.072998 2.644 167.085678 3.971 168.06868 0.877 169.064972 3.167 170.06012 0.626 173.514465 0.919 173.520142 1.67 173.521835 1.123 173.524246 1.975 173.52652 0.869 173.532913 1.106 176.062286 0.748 177.057526 4.304 177.070038 1.155 178.065323 5.093 178.077911 20.761999 179.060654 0.892 179.07312 7.903 179.085876 3.134 180.061722 0.762 180.080948 71.441002 180.093353 1.167 181.064911 8.299 182.060028 0.547 188.049606 1.535 189.057434 1.901 189.069946 0.563 190.045273 1.214 190.065262 53.522999 190.085342 1.107 191.060638 0.78 191.07309 8.206 192.068329 14.095 192.080902 7.616 193.08876 12.6 194.060516 0.959 194.096573 14.241 195.080658 4.454 196.07579 3.473 205.076263 15.605 206.060532 0.483 206.084106 33.019001 207.067947 0.624 207.080109 0.612 207.087601 1.323 207.091888 93.167 208.075928 46.477001 208.098572 0.797 209.083923 0.717 209.10759 10.796 210.091614 27.636999 215.085938 0.485 221.071381 0.482 221.107544 0.643 235.087021 10.417 235.098267 100.0 247.086823 1.381 290.141937 0.915 291.11145 1.062 291.149963 66.429001 291.188232 1.033 293.164978 0.726 306.128693 0.889 306.172211 27.108999 352.17749 6.89 362.223328 10.049 408.229645 2.121 418.225128 3.882 436.231567 0.862 END IONS BEGIN IONS TITLE=CCMSLIB00010147621 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147621 SCANS=17897 55.054111 1.656 57.069828 1.351 67.041634 0.809 79.053963 0.902 80.049255 2.694 95.048958 1.266 115.054367 1.892 129.044724 1.045 140.049408 4.883 152.062103 3.768 153.055832 0.908 153.069824 23.632 163.054413 3.95 165.070007 7.976 166.065048 2.048 167.072876 2.644 168.06868 0.877 169.065216 1.474 173.514465 0.919 173.519409 1.67 173.524857 1.814 173.532913 1.106 177.057297 0.869 178.077957 20.761999 179.073334 3.563 179.087479 1.337 180.061722 0.762 180.080994 71.441002 181.064713 2.51 190.045273 1.214 190.065308 46.445999 190.085342 1.107 191.07309 8.206 192.068359 14.095 193.088806 5.284 194.060516 0.959 194.096619 6.14 195.080948 1.618 196.07579 3.473 205.076416 11.461 206.084167 33.019001 207.09198 63.908001 208.076065 17.549 208.098572 0.797 209.107651 3.971 210.091736 10.549 235.088394 3.388 235.098328 100.0 291.11145 1.062 291.150146 66.429001 291.188232 1.033 306.128693 0.889 306.172272 27.108999 352.17749 6.89 362.223633 10.049 408.229645 2.121 418.225128 3.882 436.231567 0.862 END IONS BEGIN IONS TITLE=CCMSLIB00010147622 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147622 SCANS=17898 55.054111 2.318 57.069828 1.891 67.041634 1.132 79.053963 1.263 80.049255 3.771 95.048958 1.773 115.054367 2.648 129.044724 1.462 140.049408 6.835 152.062103 5.275 153.055832 1.271 153.069824 33.078999 163.054413 5.528 165.070007 11.165 166.065048 2.866 167.072876 3.701 168.06868 1.227 169.065216 2.063 173.514465 1.286 173.524933 2.416 173.532013 1.252 177.057297 1.216 178.077957 29.062 179.073334 4.987 179.087479 1.872 180.061722 1.066 180.080994 100.0 181.064713 3.514 190.045273 1.7 190.065308 65.012001 190.085342 1.55 191.07309 11.486 192.068359 19.73 193.088806 7.396 194.060516 1.343 194.096558 8.594 195.080948 2.265 196.07579 4.862 205.076416 16.042 206.084137 46.217999 207.091934 89.455002 208.076065 24.563999 208.098572 1.116 209.107651 5.559 210.091751 14.766 235.088394 4.742 291.150421 2.305 END IONS BEGIN IONS TITLE=CCMSLIB00010147623 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147623 SCANS=17899 173.518906 2.061 173.524796 2.239 207.092072 18.000999 235.098373 100.0 291.11145 1.311 291.150146 67.661003 291.188232 1.275 306.128693 1.097 306.172211 33.306 352.177429 8.506 362.223541 12.406 408.229645 2.618 418.224945 4.793 436.231567 1.064 END IONS BEGIN IONS TITLE=CCMSLIB00010147624 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147624 SCANS=17900 173.519958 1.511 173.533646 1.106 180.081253 1.775 190.065399 1.521 194.096741 2.531 206.084869 1.352 207.09201 43.384998 210.09169 1.371 235.098297 100.0 291.150146 66.429001 306.172333 27.108999 352.177582 4.463 362.223755 7.309 418.225616 1.553 END IONS BEGIN IONS TITLE=CCMSLIB00010147625 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147625 SCANS=17901 55.054035 2.318 57.069721 1.891 67.041634 1.132 79.053963 1.263 80.049187 3.771 95.048813 1.773 115.054337 2.648 129.044724 1.462 140.049377 6.835 152.062134 5.275 153.055832 1.271 153.069809 33.078999 163.054428 5.528 165.069916 11.165 166.065094 2.866 167.0728 3.701 168.06868 1.227 169.065216 2.063 173.514465 1.286 173.532013 1.252 177.057297 1.216 178.077942 29.062 179.073196 4.987 179.087402 1.872 180.080994 100.0 181.064743 3.514 190.045273 1.7 190.065323 65.012001 190.08522 1.55 191.073105 11.486 192.068375 19.73 193.088791 7.396 194.060516 1.343 194.096619 8.594 195.080978 2.265 196.075745 4.862 205.076477 16.042 206.084213 46.217999 207.091965 89.455002 208.076096 24.563999 208.098572 1.116 209.107605 5.559 210.091797 14.766 235.088547 4.742 291.150421 2.305 END IONS BEGIN IONS TITLE=CCMSLIB00010147626 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147626 SCANS=17902 173.518906 2.061 207.092087 18.000999 235.098419 100.0 291.15036 67.661003 291.188232 1.275 306.128693 1.097 306.172424 33.306 352.177856 8.506 362.223816 12.406 408.229645 2.618 418.225342 4.793 436.231567 1.064 END IONS BEGIN IONS TITLE=CCMSLIB00010147627 PEPMASS=436.234 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=MCE-DRUG NAME=valsartan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147627 SCANS=17903 173.533646 1.106 180.081039 1.775 190.065384 1.308 194.096497 2.531 206.084869 1.352 207.091965 43.384998 210.091415 1.371 235.098251 100.0 291.150085 66.429001 306.172241 27.108999 352.17746 4.463 362.223572 7.309 418.225616 1.553 END IONS BEGIN IONS TITLE=CCMSLIB00010147628 PEPMASS=447.092 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=MCE-DRUG NAME=Baicalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147628 SCANS=17904 43.017906 0.262 51.02301 0.155 53.002239 0.427 55.017883 1.608 57.033501 0.142 66.010002 0.106 67.01786 0.159 67.76487 0.225 68.997108 3.923 71.012741 0.27 73.028061 0.247 77.002182 0.44 77.038574 1.369 79.017838 0.184 83.012703 0.228 85.028198 0.432 95.012764 20.524 95.015541 0.319 95.049156 1.61 97.028496 0.11 102.046516 0.153 103.054222 16.818001 105.033501 5.915 105.044632 0.239 107.012772 0.159 113.023354 0.429 115.05426 1.679 123.002388 0.413 123.007668 70.542999 123.009804 1.011 123.012939 0.519 127.05426 0.348 128.061935 0.163 129.033524 1.848 129.069885 0.365 131.04921 0.351 139.054337 0.296 141.01825 2.948 141.069946 3.444 145.064896 0.299 147.04425 0.14 149.702042 0.138 149.710052 0.232 149.716446 0.498 149.725433 0.198 150.046509 0.128 151.002686 1.718 151.054291 1.868 152.062149 0.165 153.033493 1.151 155.049179 0.972 155.060394 0.106 157.064972 0.219 168.005554 0.295 169.01329 8.974 169.064911 0.941 173.519333 0.289 173.522263 0.407 173.525116 0.339 179.049347 2.488 180.986908 0.272 183.044312 0.144 187.024017 0.139 197.059937 1.086 207.044388 1.003 211.039215 0.659 224.047424 0.109 225.054855 2.678 229.049942 1.131 253.049759 10.909 270.052826 0.161 270.991638 0.275 271.03302 0.097 271.038086 0.247 271.042999 0.595 271.046936 0.667 271.060425 100.0 271.074432 0.325 271.07782 0.648 271.082764 0.247 271.092682 0.111 271.116455 0.208 271.129303 0.402 272.064117 0.161 447.091217 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010147629 PEPMASS=447.092 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=MCE-DRUG NAME=Baicalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147629 SCANS=17905 73.028061 0.51 85.028008 0.869 95.012535 0.752 103.05381 2.775 105.033188 1.358 123.007309 5.714 141.01796 1.733 169.013046 2.823 173.519333 0.594 173.522461 0.837 173.525955 0.698 180.986908 0.561 225.054611 2.037 253.049713 4.81 270.991638 0.566 271.060394 100.0 271.116455 0.427 271.129303 0.828 447.091217 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010147630 PEPMASS=447.092 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=MCE-DRUG NAME=Baicalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147630 SCANS=17906 73.028061 0.626 85.028023 1.065 95.012535 0.923 103.05381 3.409 105.033188 1.668 123.007309 7.019 141.01796 2.129 169.013046 3.468 173.522461 1.029 180.986908 0.689 225.054611 2.503 253.049713 5.908 271.060425 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147631 PEPMASS=447.092 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=MCE-DRUG NAME=Baicalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147631 SCANS=17907 85.027985 0.869 173.525955 0.698 271.060425 100.0 271.116455 0.427 271.129303 0.828 END IONS BEGIN IONS TITLE=CCMSLIB00010147632 PEPMASS=447.092 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=MCE-DRUG NAME=Baicalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147632 SCANS=17908 173.519333 0.643 270.991638 0.612 271.060333 100.0 447.091217 0.491 END IONS BEGIN IONS TITLE=CCMSLIB00010147633 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=MCE-DRUG NAME=metronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCO 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=3 SPECTRUMID=CCMSLIB00010147633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147633 SCANS=17909 40.018284 0.361 41.026085 9.994 42.033886 46.091 43.017895 6.991 45.033432 7.885 45.035778 0.286 54.033859 0.421 55.041691 0.127 55.054108 0.217 56.0369 6.511 57.020939 0.659 60.044304 0.219 61.010441 0.176 67.029129 0.099 67.054092 0.42 69.044731 0.507 79.021065 0.383 81.044678 1.084 82.044754 0.085 82.052528 94.515999 82.054749 1.431 82.057655 0.544 82.060997 0.324 82.063652 0.239 83.060196 0.366 97.039558 0.179 98.047478 3.615 109.101166 0.542 111.042725 3.701 128.023056 0.308 128.03508 0.102 128.039856 0.41 128.045471 100.0 128.047684 1.555 128.049942 1.129 128.053757 1.248 128.05748 0.071 128.062592 0.441 128.067795 0.519 128.07428 0.206 172.071854 18.113001 173.117828 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010147634 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=MCE-DRUG NAME=metronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCO 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=3 SPECTRUMID=CCMSLIB00010147634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147634 SCANS=17910 41.025974 2.412 42.033787 24.666 42.035889 0.827 43.017792 7.675 45.033432 12.207 45.035778 0.443 54.03371 0.267 55.054108 0.336 56.036793 6.528 57.02084 0.729 60.044212 0.338 61.010441 0.273 67.054092 0.651 69.044724 0.279 79.021065 0.593 81.044586 1.678 82.052399 35.525002 82.057831 0.843 82.060997 0.501 82.063652 0.37 83.060196 0.566 97.039459 0.277 98.047318 2.87 109.101166 0.839 111.042633 3.787 128.023056 0.477 128.04541 100.0 128.053986 1.933 128.062592 0.683 128.067795 0.803 128.07428 0.319 172.071854 28.041 173.117828 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010147635 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=MCE-DRUG NAME=metronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCO 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=3 SPECTRUMID=CCMSLIB00010147635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147635 SCANS=17911 41.025974 6.791 42.033794 69.432999 42.035892 2.327 42.036938 1.465 43.017799 21.606001 45.03344 34.362 45.035778 1.247 45.036877 0.788 54.03371 0.75 55.054108 0.946 56.036804 16.145 57.02084 2.011 60.044212 0.952 67.054146 1.577 69.044724 0.785 81.044586 4.723 82.052406 100.0 82.057831 2.372 82.061119 1.411 82.063652 1.041 83.060196 1.593 97.039459 0.779 98.047325 8.078 111.042648 10.661 128.045395 13.184 END IONS BEGIN IONS TITLE=CCMSLIB00010147636 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=MCE-DRUG NAME=metronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCO 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=3 SPECTRUMID=CCMSLIB00010147636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147636 SCANS=17912 42.033749 8.419 42.03587 0.309 43.01775 3.457 45.033382 11.769 56.036755 7.458 57.020805 0.832 61.010441 0.312 67.053986 0.743 79.020935 0.524 82.052353 16.934 82.057816 0.332 82.060745 0.28 98.047279 2.455 109.101143 0.499 111.04258 3.342 128.022903 0.512 128.045364 100.0 128.054169 1.69 128.062485 0.777 128.067749 0.793 128.07428 0.364 172.07196 5.063 END IONS BEGIN IONS TITLE=CCMSLIB00010147637 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=MCE-DRUG NAME=metronidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCO 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=3 SPECTRUMID=CCMSLIB00010147637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147637 SCANS=17913 42.033852 2.183 43.017883 0.544 45.033516 5.328 56.036861 2.365 57.020966 0.212 67.054169 0.593 79.021172 0.593 82.052521 3.244 98.047379 0.866 109.101173 0.839 111.042755 0.79 128.023209 0.477 128.045441 100.0 128.053848 1.933 128.062683 0.683 128.067825 0.803 172.071838 28.041 173.117828 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010147638 PEPMASS=227.998 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=MCE-DRUG NAME=Chlorquinaldol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(Cl)cc(Cl)c2O INCHI=InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 INCHIAUX=GPTXWRGISTZRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147638 SCANS=17914 41.258625 0.196 48.257366 0.19 50.015156 7.787 51.022984 8.92 52.030807 2.27 53.038635 0.719 55.05431 0.302 61.010571 0.619 61.979198 0.215 62.015156 0.277 62.018368 1.029 63.022942 1.827 66.046402 0.531 72.983948 0.434 74.015091 4.837 75.022934 12.418 76.018181 0.591 76.030746 8.696 77.038574 8.06 78.033836 2.657 78.046394 5.004 79.041634 1.825 87.022911 0.348 89.038582 2.697 91.054214 1.893 95.049149 9.197 96.044395 2.958 96.983917 0.326 101.038605 2.094 102.033875 0.757 102.04641 33.942001 102.049599 0.316 103.041656 3.043 103.05423 18.362 104.049438 0.665 105.044746 1.43 111.994835 0.202 113.015564 0.31 114.033875 1.567 115.041702 0.302 119.049164 3.244 120.044441 0.543 120.940704 0.312 122.999634 0.665 124.007591 0.365 125.002762 0.599 127.041626 0.384 128.046722 0.252 128.0495 25.377001 129.044815 2.955 129.057312 39.240002 129.059448 0.438 130.005478 0.201 130.040024 0.583 130.06517 32.396 130.06752 0.273 130.070831 0.263 137.015305 3.604 138.010544 0.414 140.026062 0.531 140.0495 0.493 146.06012 1.412 148.075729 2.525 149.002823 0.993 149.701172 0.187 149.710175 0.425 149.714417 0.576 149.716751 0.714 149.725388 0.335 150.01062 1.858 150.951263 0.405 157.052322 0.37 158.06015 2.929 162.951096 0.576 163.018478 0.419 164.018143 0.409 164.026276 63.714001 164.03038 0.211 164.034286 0.466 165.017822 0.412 165.025864 0.429 165.034119 83.237 165.042313 0.462 165.050308 0.379 167.013382 0.433 168.021423 0.21 173.522263 0.329 173.524673 0.39 174.010727 0.568 175.018417 0.691 175.063324 0.4 179.013412 3.938 180.021255 0.94 182.03717 0.586 182.976028 0.351 183.97171 0.793 192.021225 3.056 192.962189 0.625 193.029053 89.667999 193.039413 0.584 198.995255 0.841 212.974701 0.885 226.990479 0.915 227.998108 100.0 228.024536 0.37 228.050949 0.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147639 PEPMASS=227.998 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=MCE-DRUG NAME=Chlorquinaldol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(Cl)cc(Cl)c2O INCHI=InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 INCHIAUX=GPTXWRGISTZRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147639 SCANS=17915 55.05431 0.302 61.010571 0.619 62.018368 1.029 91.054008 0.84 95.049004 0.662 102.04631 5.832 104.049286 0.665 113.015564 0.31 119.049019 0.937 120.940704 0.312 128.049423 5.082 129.04512 1.311 129.057236 13.358 130.065079 1.456 137.015228 3.604 140.026062 0.531 146.06015 0.895 148.075516 0.638 150.951263 0.405 158.06015 1.143 162.951096 0.576 164.02626 26.672001 165.017822 0.412 165.034073 14.71 165.050308 0.379 175.018417 0.691 175.063324 0.4 179.013412 3.938 180.021255 0.94 182.03717 0.586 182.976028 0.351 183.97171 0.793 192.021255 0.985 192.962189 0.625 193.029114 23.118999 212.974701 0.885 226.990479 0.915 227.998108 100.0 228.024536 0.37 228.050949 0.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147640 PEPMASS=227.998 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=MCE-DRUG NAME=Chlorquinaldol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(Cl)cc(Cl)c2O INCHI=InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 INCHIAUX=GPTXWRGISTZRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147640 SCANS=17916 55.05431 1.133 61.010571 2.321 62.018417 3.858 91.054008 3.151 95.049004 2.482 102.04631 21.865 104.049286 2.491 113.015564 1.162 119.049019 3.514 120.940704 1.169 128.049423 19.055 129.04512 4.917 129.057236 50.084 130.065079 5.459 137.015228 13.513 140.026062 1.99 146.06015 3.355 148.075516 2.393 158.06015 4.284 164.02626 100.0 165.017822 1.544 165.034073 55.152 165.050308 1.422 175.018417 2.592 175.063324 1.498 179.013412 14.764 180.021255 3.523 182.03717 2.199 182.976028 1.315 183.97171 2.971 192.021255 3.692 193.029099 86.679001 212.974701 3.317 226.990479 3.43 227.99826 49.694 228.024536 1.389 END IONS BEGIN IONS TITLE=CCMSLIB00010147641 PEPMASS=227.998 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=MCE-DRUG NAME=Chlorquinaldol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(Cl)cc(Cl)c2O INCHI=InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 INCHIAUX=GPTXWRGISTZRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147641 SCANS=17917 62.018269 0.513 150.951263 0.405 162.951096 0.576 192.962189 0.625 193.029724 0.383 227.998093 100.0 228.050949 0.729 END IONS BEGIN IONS TITLE=CCMSLIB00010147642 PEPMASS=227.998 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=MCE-DRUG NAME=Chlorquinaldol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(Cl)cc(Cl)c2O INCHI=InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 INCHIAUX=GPTXWRGISTZRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147642 SCANS=17918 61.010441 2.21 62.01833 3.167 91.053848 3.15 95.048836 2.339 102.046234 21.865 104.049332 2.491 119.048958 3.514 128.049377 19.055 129.045105 4.017 129.05719 47.75 130.065018 4.538 137.015167 13.513 140.026031 1.761 146.060272 3.256 148.07576 2.393 158.060135 3.805 164.02626 100.0 165.034073 55.152 175.01828 2.592 179.013458 14.764 180.02121 3.177 182.037567 2.199 183.971436 2.971 192.020935 3.192 193.02916 86.679001 212.974731 3.317 226.990738 2.893 227.998444 49.606998 END IONS BEGIN IONS TITLE=CCMSLIB00010147643 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147643 SCANS=17919 44.049484 31.785999 45.033463 1.88 51.022968 17.804001 56.049507 1.952 70.064987 18.587999 72.080452 3.818 75.004082 3.089 76.01825 2.07 88.075516 28.884001 96.024361 2.744 104.013084 5.762 111.055161 5.618 114.034966 12.243 124.019272 2.761 142.029907 3.632 144.080872 2.043 145.06488 1.85 146.021225 29.690001 147.029068 7.246 149.704941 2.928 149.713196 4.316 149.715866 17.596001 149.719147 4.969 149.728134 3.058 154.065231 3.251 155.081314 2.372 164.031891 4.529 172.075821 3.837 173.516769 5.608 173.521408 7.745 173.524475 8.294 173.53157 5.901 174.016296 100.0 195.091843 2.452 197.094681 1.934 198.078705 2.465 207.079498 2.02 208.087219 10.233 210.102737 1.998 214.110535 3.582 223.110672 2.354 225.102737 1.803 240.113724 3.666 241.121704 5.492 256.087799 2.341 257.070892 2.445 284.082489 2.702 326.090332 3.09 354.08551 5.467 355.119385 4.554 375.12561 5.173 415.138275 39.077999 441.154297 4.942 459.164581 53.889 503.190643 64.237999 END IONS BEGIN IONS TITLE=CCMSLIB00010147644 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147644 SCANS=17920 44.049343 15.093 70.064865 19.357 72.080452 4.196 88.075417 31.747 111.055 4.662 146.021011 9.058 164.031998 4.977 173.516769 6.164 173.521149 8.513 173.524765 9.116 173.53157 6.486 174.016296 100.0 208.087265 8.567 241.122116 6.036 354.085602 5.409 355.119232 5.005 375.125854 5.686 415.139404 27.268 441.154816 5.431 459.165283 59.229 503.190643 70.605003 END IONS BEGIN IONS TITLE=CCMSLIB00010147645 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147645 SCANS=17921 44.049343 15.093 70.064842 19.357 72.080452 4.196 88.075401 31.747 111.055 4.662 146.021011 9.058 164.031998 4.977 173.521149 8.513 174.016296 100.0 208.087265 8.567 241.122116 6.036 354.085602 5.409 355.119232 5.005 375.125854 5.686 415.139832 17.379999 459.164795 11.214 END IONS BEGIN IONS TITLE=CCMSLIB00010147646 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147646 SCANS=17922 173.516769 8.73 173.524765 12.911 503.190521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147647 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147647 SCANS=17923 70.064972 7.473 88.07547 23.996 173.53157 10.95 174.016296 30.028 415.13916 46.037998 441.154816 9.17 459.165375 100.0 503.192261 9.381 END IONS BEGIN IONS TITLE=CCMSLIB00010147648 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147648 SCANS=17924 44.049343 15.093 70.06488 19.357 72.080452 4.196 88.075386 31.747 146.021286 9.058 164.032318 4.285 174.016342 100.0 208.087189 8.567 241.122116 6.036 354.08551 5.409 355.119232 5.005 375.126221 5.686 415.139862 17.379999 459.165405 11.214 END IONS BEGIN IONS TITLE=CCMSLIB00010147650 PEPMASS=503.19 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=MCE-DRUG NAME=LXH254 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147650 SCANS=17926 70.064972 7.473 88.075439 23.996 173.531693 10.328 174.016342 30.028 415.139282 46.037998 441.154816 9.17 459.165405 100.0 503.192261 9.381 END IONS BEGIN IONS TITLE=CCMSLIB00010147651 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147651 SCANS=17927 42.033756 2.568 43.041622 1.283 50.015137 0.616 51.022942 3.614 53.038612 0.45 56.049362 3.691 58.064976 100.0 58.069229 1.737 63.022877 5.739 65.038536 6.375 74.015007 1.446 75.022858 1.209 76.030685 1.042 77.038506 6.906 78.046295 2.654 79.054161 1.55 86.015114 0.599 87.022858 1.91 89.03849 8.667 91.054161 22.584 95.049065 7.221 98.01503 1.505 99.022835 0.619 100.030655 0.546 101.038513 0.739 102.04628 7.223 103.054108 1.097 105.044655 1.068 105.069824 2.379 107.048973 6.123 110.015053 0.489 111.022865 0.804 113.03846 0.655 115.054176 33.120998 115.056221 0.498 116.061981 3.802 117.069855 10.958 119.048981 1.574 121.064705 0.729 122.015022 1.597 123.022804 0.778 125.038567 0.451 126.046333 5.411 127.054199 10.214 128.059219 0.554 128.061966 46.685001 128.064301 0.575 129.044632 0.538 129.069809 51.963001 129.072113 0.473 131.049072 0.473 137.038513 0.671 139.054184 2.372 144.056976 4.347 145.064743 65.387001 149.715668 2.164 149.718033 1.198 150.046417 4.431 151.054199 1.55 152.062027 9.518 152.106873 6.343 153.069839 0.717 155.060349 8.457 161.038422 0.523 162.046387 0.549 163.054276 2.166 164.062057 1.114 165.069946 6.093 166.077637 0.619 167.085571 0.448 173.517395 1.001 173.522675 1.277 173.525009 1.462 173.527115 1.492 173.529724 0.94 178.077652 0.595 179.085938 0.606 194.072723 2.461 195.080383 0.602 195.116867 0.476 207.080399 1.714 208.088409 2.391 222.104141 0.666 223.075623 0.662 223.111984 21.358 224.083298 0.548 374.212585 11.791 END IONS BEGIN IONS TITLE=CCMSLIB00010147652 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147652 SCANS=17928 42.033699 2.568 43.041565 1.243 56.049297 3.691 58.064945 100.0 58.069229 1.737 91.053879 2.567 107.048767 2.727 129.069717 3.976 145.064636 3.428 152.106888 4.656 173.517395 1.001 173.527115 1.492 173.529724 0.94 194.072769 1.415 207.080154 1.216 223.112213 6.341 374.212585 11.791 END IONS BEGIN IONS TITLE=CCMSLIB00010147653 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147653 SCANS=17929 42.033699 3.54 43.041565 1.714 56.049263 5.089 58.064926 100.0 58.070084 2.333 91.053879 3.538 107.04879 3.759 129.069733 5.48 145.064514 4.62 173.529724 1.296 194.072769 1.951 207.080154 1.676 END IONS BEGIN IONS TITLE=CCMSLIB00010147654 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147654 SCANS=17930 56.049397 1.188 58.064957 100.0 58.068398 1.737 107.048714 1.125 129.069702 3.82 145.064743 3.428 152.106857 4.656 223.112106 6.341 374.212372 1.993 END IONS BEGIN IONS TITLE=CCMSLIB00010147655 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147655 SCANS=17931 58.064938 100.0 152.106934 5.778 173.517395 2.208 173.527115 3.289 223.112366 9.175 374.212646 25.996 END IONS BEGIN IONS TITLE=CCMSLIB00010147656 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147656 SCANS=17932 58.064945 100.0 145.064774 7.065 223.111603 5.673 END IONS BEGIN IONS TITLE=CCMSLIB00010147657 PEPMASS=374.211 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=MCE-DRUG NAME=Endoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- INCHIAUX=MHJBZVSGOZTKRH-IZHYLOQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147657 SCANS=17933 58.064915 100.0 173.517395 7.703 223.112091 11.299 374.21283 40.047001 END IONS BEGIN IONS TITLE=CCMSLIB00010147658 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147658 SCANS=17934 44.979195 0.224 45.033501 0.501 46.994812 0.281 56.049454 0.629 59.031204 0.211 61.010418 0.756 62.989655 0.223 63.997646 0.442 73.042122 0.381 73.046715 18.709 75.026009 2.042 77.005287 0.666 79.021042 3.074 91.054161 0.347 91.057259 13.689 92.052559 0.26 93.036568 0.635 95.015823 0.329 107.049042 0.984 114.073334 0.269 115.054138 0.303 118.052483 0.357 119.049042 0.675 129.057129 0.621 130.065063 0.21 134.040054 0.292 135.043945 1.119 142.064972 0.206 143.0728 0.4 144.055679 0.264 144.080795 0.317 145.052139 1.011 145.063446 2.131 146.059906 0.255 149.041656 0.321 149.709732 0.434 149.713196 0.471 149.715973 1.367 149.718552 0.44 149.720306 0.914 149.723846 0.385 153.03653 0.307 157.063599 0.243 158.071365 1.14 159.067764 0.974 159.079453 0.602 162.054901 2.704 163.057388 0.88 164.06517 0.728 166.044479 0.288 167.04158 1.049 167.052307 0.695 168.048126 0.477 168.055557 0.251 169.0681 0.208 172.086914 0.326 173.046906 0.334 173.516922 0.442 173.519501 0.615 173.522217 0.667 173.525101 1.183 173.527267 0.234 174.049454 0.24 175.057571 0.228 176.052628 1.84 176.0625 1.174 177.036499 0.218 179.052261 0.583 181.05722 0.343 184.087097 3.534 185.032242 0.778 186.036758 0.296 186.039978 1.45 186.066864 0.558 186.091187 0.295 187.047745 0.33 187.099152 0.21 188.052582 0.647 188.061874 2.304 190.06813 0.247 191.052551 0.221 191.076187 0.512 192.060013 1.004 192.083893 0.317 193.067917 0.903 194.063171 1.481 194.075775 0.211 195.036469 0.641 195.04715 1.464 196.046463 0.371 196.069031 0.52 199.054169 0.219 201.05098 0.575 201.072983 2.135 202.068237 2.676 202.070755 1.418 202.077438 0.449 202.097443 0.216 203.052231 0.259 203.07608 0.265 203.105545 0.822 204.047562 3.723 204.056473 1.866 204.092789 0.622 206.053085 0.819 206.06311 1.398 207.060379 0.365 208.068314 3.001 209.062943 3.027 212.043121 0.665 212.082138 3.154 214.058807 0.522 215.088882 0.318 216.057159 1.748 217.068008 0.527 218.063431 1.949 218.099792 0.422 219.047607 0.178 219.071289 1.648 219.083893 0.219 220.078934 1.551 221.086868 0.832 222.058212 9.802 222.061432 0.493 222.09433 0.251 224.063431 3.057 226.059036 3.228 227.04924 0.402 228.074539 9.973 230.072876 1.163 230.098328 0.382 232.088531 1.754 234.022995 0.917 236.063431 0.916 236.066132 1.8 236.073853 0.571 237.081696 2.855 238.043228 0.519 240.038177 1.075 242.072906 0.501 245.087051 0.213 246.094482 1.944 247.066299 2.352 248.073868 0.605 249.130783 2.447 250.052933 0.358 252.064377 0.772 252.094894 3.951 254.054031 0.792 256.069733 2.414 257.040771 0.35 259.151031 0.702 260.083374 1.617 260.110168 1.863 260.146332 0.212 261.118164 0.203 261.130493 0.786 262.017517 0.696 262.078766 0.43 265.077026 2.589 272.100983 11.329 276.054993 0.418 276.070984 0.465 276.141785 64.744003 276.174561 0.72 276.178009 1.582 277.12735 0.425 280.028503 0.561 280.090332 1.544 287.146698 0.435 288.178253 0.441 295.076569 0.372 296.023743 0.594 300.035065 4.174 300.096222 1.249 304.049316 0.938 304.136627 28.375999 304.172882 4.93 308.024231 1.189 318.045868 0.59 328.029907 2.342 332.07605 0.63 332.130219 1.213 332.16803 100.0 334.042816 0.379 344.061371 1.664 346.040497 3.144 348.036804 0.943 372.057037 0.799 390.066925 1.483 392.062866 1.44 410.072998 17.129999 END IONS BEGIN IONS TITLE=CCMSLIB00010147659 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147659 SCANS=17935 45.033501 0.501 56.049454 0.629 61.010498 0.388 63.997646 0.442 73.042122 0.381 73.046677 10.748 75.026085 0.8 79.021042 3.074 91.057205 13.689 93.036598 0.635 149.720917 0.914 158.071548 0.574 168.048126 0.477 173.516922 0.442 173.519501 0.615 173.521805 0.667 173.523987 0.713 176.0625 1.174 184.087189 3.534 186.066864 0.558 188.061768 1.442 195.036469 0.641 196.046463 0.371 196.069031 0.52 202.070755 1.418 202.077438 0.449 203.105774 0.581 204.056473 1.866 204.092789 0.622 206.053619 0.819 206.062881 0.824 208.068436 3.001 209.063095 1.257 212.043121 0.665 212.082199 3.154 216.057159 1.748 218.064133 0.728 219.071869 1.173 220.078964 1.551 221.086868 0.832 222.061432 0.493 224.063431 3.057 226.059113 3.228 228.074738 9.973 230.072876 1.163 230.098328 0.382 232.088654 1.754 234.022995 0.917 236.063431 0.916 236.066132 1.8 237.082214 1.234 238.043228 0.519 240.038177 1.075 242.072906 0.501 246.094467 1.216 247.066559 2.352 248.073868 0.605 249.131149 2.447 252.064377 0.772 252.094894 3.951 254.054031 0.792 256.069733 2.414 257.040771 0.35 259.151031 0.702 260.083374 1.617 261.130493 0.786 262.017517 0.696 262.078766 0.43 265.077209 2.589 272.101257 11.329 276.054993 0.418 276.070984 0.465 276.14212 64.744003 276.174561 0.72 277.12735 0.425 280.028503 0.561 280.090332 1.544 287.146698 0.435 288.178253 0.441 295.076569 0.372 296.023743 0.594 300.035065 4.174 300.096222 1.249 304.050262 0.938 304.137115 18.403999 304.173157 3.175 308.024231 1.189 318.045868 0.59 328.029907 2.342 332.07605 0.63 332.130219 1.213 332.16806 100.0 334.042816 0.379 344.061371 1.664 346.040497 3.144 348.036804 0.943 372.057037 0.799 390.066925 1.483 392.062866 1.44 410.072998 17.129999 END IONS BEGIN IONS TITLE=CCMSLIB00010147660 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147660 SCANS=17936 45.033501 0.774 56.049454 0.971 61.010498 0.599 63.997646 0.683 73.042122 0.588 73.046692 16.601 75.026085 1.236 79.021088 4.748 91.05722 21.143 93.036598 0.981 158.071548 0.887 168.048126 0.736 173.521805 1.03 176.0625 1.814 184.087204 5.458 186.066864 0.862 188.061768 2.228 195.036469 0.991 196.046463 0.573 196.069031 0.802 202.070755 2.191 202.077438 0.693 203.105774 0.897 204.05629 2.883 204.092789 0.96 206.053619 1.265 206.062881 1.273 208.068436 4.635 209.063095 1.942 212.043121 1.027 212.082153 2.676 216.057175 2.699 218.064133 1.124 219.071869 1.812 220.078964 2.396 221.086868 1.285 222.061432 0.762 224.063507 4.722 226.059128 4.986 228.074707 15.403 230.072891 1.219 230.098328 0.591 232.088593 2.708 234.022995 1.416 236.063019 0.872 236.066132 2.78 237.082214 1.905 238.043228 0.802 240.037994 1.547 242.073502 0.774 246.094467 1.878 247.066559 3.632 248.073868 0.934 249.131149 3.779 252.064377 1.193 252.095016 6.103 254.053986 0.542 256.069519 2.218 257.040771 0.54 259.151031 1.084 260.08252 0.627 261.130493 1.214 262.017517 1.076 265.076965 3.999 272.101166 17.499001 276.054993 0.645 276.070984 0.719 276.142059 100.0 277.12735 0.656 280.028503 0.867 280.089813 0.891 287.146698 0.672 288.178711 0.681 295.076569 0.575 296.023621 0.695 300.035034 6.448 300.095581 0.545 304.136993 28.424999 304.17334 4.904 308.023499 1.288 318.045715 0.911 328.028625 1.313 332.168213 27.319 344.060211 1.261 346.038971 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010147661 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147661 SCANS=17937 79.021011 0.948 149.720917 0.914 173.519562 0.427 173.523987 0.713 332.075806 0.63 332.167725 100.0 390.066376 1.066 410.072906 17.129999 END IONS BEGIN IONS TITLE=CCMSLIB00010147662 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147662 SCANS=17938 45.033501 0.556 73.046577 2.234 79.020988 2.856 91.057121 3.112 173.516922 0.593 173.51947 0.825 184.087158 2.372 204.056793 1.449 212.082214 4.231 216.057129 0.819 224.062851 0.55 226.059113 2.647 228.074829 4.73 230.072876 1.559 232.08873 1.814 236.063675 1.229 240.038345 1.442 242.07222 0.573 252.094742 3.93 254.054062 1.062 256.069855 3.238 260.083588 2.169 262.078766 0.577 265.078369 0.766 272.10141 7.674 276.142303 20.672001 276.174561 0.966 280.090546 2.071 288.177795 0.588 296.023834 0.796 300.035126 3.131 300.096405 1.675 304.050262 1.258 304.137207 20.462 304.172882 2.584 308.024719 1.595 318.046051 0.782 328.030365 3.141 332.076324 0.832 332.130219 1.627 332.168457 100.0 334.042816 0.508 344.06192 2.231 346.040802 4.217 348.036804 1.265 372.057037 1.072 390.067322 1.989 392.062866 1.931 410.075439 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010147663 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147663 SCANS=17939 45.033501 0.774 56.049454 0.971 61.010498 0.599 63.997646 0.683 73.042122 0.588 73.046692 16.601 75.026085 1.236 79.021088 4.748 91.057236 21.143 93.036598 0.981 158.071548 0.887 168.048126 0.736 173.522003 1.03 176.0625 1.814 184.08725 5.458 186.066864 0.862 188.061768 2.228 195.036469 0.991 196.046463 0.573 196.069031 0.802 202.070755 2.191 203.105774 0.897 204.05629 2.883 204.092789 0.96 206.053619 1.265 206.062881 1.273 208.068451 4.635 209.063095 1.942 212.043121 1.027 212.082123 2.676 216.057114 2.699 218.064133 1.124 219.071869 1.812 220.078964 2.396 221.086868 1.285 222.061432 0.762 224.063553 4.722 226.05925 4.986 228.074722 15.403 230.072891 1.219 230.098328 0.591 232.088593 2.708 234.022995 1.416 236.066132 2.78 237.082214 1.905 238.043228 0.802 240.037994 1.547 242.073502 0.774 246.094467 1.878 247.066559 3.632 248.073868 0.934 249.131149 3.779 252.064377 1.193 252.09494 6.103 254.053986 0.542 256.069885 2.218 257.040771 0.54 259.151031 1.084 260.08252 0.627 261.130493 1.214 262.017517 1.076 265.076965 3.999 272.101227 17.499001 276.054993 0.645 276.070984 0.719 276.142059 100.0 277.12735 0.656 280.028503 0.867 280.089813 0.891 287.146698 0.672 288.178711 0.681 295.076569 0.575 296.023621 0.695 300.035065 6.448 300.095581 0.545 304.137024 28.424999 304.17334 4.904 308.023499 1.288 318.045715 0.911 328.028625 1.313 332.168213 27.319 344.060211 1.261 346.038971 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010147664 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147664 SCANS=17940 79.021011 0.948 149.720917 0.914 173.523987 0.713 332.075806 0.63 332.167725 100.0 390.066376 1.066 410.072723 17.129999 END IONS BEGIN IONS TITLE=CCMSLIB00010147665 PEPMASS=410.072 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=MCE-DRUG NAME=Fanapanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147665 SCANS=17941 45.033501 0.556 73.046577 2.234 79.020988 2.856 91.057121 3.112 173.516922 0.593 184.087097 2.372 204.056793 1.449 212.082123 4.231 216.057129 0.819 224.062851 0.55 226.059006 2.647 228.074738 4.73 230.072876 1.559 232.08873 1.814 236.063675 1.229 240.038345 1.442 242.07222 0.573 252.094696 3.93 254.054062 1.062 256.069885 3.238 260.083649 2.169 262.078766 0.577 265.078369 0.766 272.101288 7.674 276.142303 20.672001 276.174561 0.966 280.090546 2.071 288.177795 0.588 296.023834 0.796 300.035156 3.131 300.096405 1.675 304.050262 1.258 304.137207 20.462 304.172882 2.584 308.024719 1.595 318.046051 0.782 328.030182 3.141 332.076324 0.832 332.130219 1.627 332.168457 100.0 334.042816 0.508 344.06192 2.231 346.040833 4.217 348.036804 1.265 372.057037 1.072 390.067261 1.989 392.062775 1.931 410.075439 0.721 END IONS BEGIN IONS TITLE=CCMSLIB00010147666 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147666 SCANS=17942 40.780365 0.164 41.038631 3.615 42.033871 20.156 43.041653 0.194 44.049507 22.202999 45.057289 0.129 50.015087 0.129 51.022953 1.647 52.018169 0.123 53.038586 0.53 54.033813 9.779 55.04166 0.149 56.049454 0.752 57.057262 0.354 58.065052 0.233 63.022968 0.171 65.038551 0.649 68.049408 3.088 71.060272 2.876 71.292 0.095 72.044319 2.552 72.0681 0.199 76.03067 0.148 77.038513 4.908 78.046356 0.552 79.054153 0.7 80.049362 0.141 83.060265 0.397 84.068047 1.152 86.096298 1.016 89.038582 0.324 90.046356 0.105 91.054153 3.921 93.044708 0.169 93.057396 0.097 93.069794 1.265 95.049072 7.635 95.052155 0.328 95.05632 0.583 95.060287 100.0 95.063408 1.351 95.066658 1.818 95.071091 1.162 95.074226 0.9 95.078537 0.434 96.068108 1.422 97.075958 0.379 99.055206 0.761 100.063019 7.584 102.046333 1.225 103.054138 15.036 103.057228 0.222 104.049408 0.26 105.04464 1.103 105.069801 3.816 109.075943 0.166 110.071198 2.035 112.06311 0.236 115.054146 2.196 116.06205 0.109 117.057205 0.516 117.069794 2.958 118.065056 0.567 119.072868 0.446 119.085419 0.141 120.080688 34.189999 120.082764 0.414 120.085732 0.282 120.089012 0.201 124.087059 0.099 126.046288 0.492 127.054146 0.211 128.061966 2.757 129.069794 5.174 130.065048 0.562 131.048996 0.109 131.072861 0.47 132.080704 0.838 132.10199 0.202 134.096375 0.537 136.086838 0.162 138.102631 0.26 144.080704 0.778 145.064667 0.435 146.059952 1.048 146.096359 12.43 148.112015 0.622 149.711914 0.113 149.713959 0.409 149.716446 0.491 149.719467 0.168 155.060318 0.142 155.11795 1.195 158.096252 0.476 162.091385 0.292 163.110397 0.117 163.114777 0.509 163.12294 83.331001 163.130936 0.577 163.133316 0.261 163.155273 0.267 172.075867 9.672 172.09967 0.53 172.101944 0.206 173.107498 2.778 173.519516 0.225 173.523804 0.356 173.526733 0.136 173.531372 0.234 174.091385 0.169 175.123169 6.795 176.105865 0.249 182.060226 0.252 189.102432 1.881 190.110092 0.285 191.07785 0.204 191.104752 0.094 191.107681 0.204 191.109772 0.202 191.117981 33.820999 191.127991 0.194 194.11644 0.784 197.107208 0.116 199.086945 1.917 201.123489 0.647 214.134094 0.15 217.097565 3.274 257.176239 7.791 257.184204 0.112 267.160828 2.676 283.15564 0.262 285.096924 0.579 285.114502 0.573 285.143158 1.117 285.152222 0.218 285.171539 79.077003 285.18985 0.183 285.246246 0.427 302.187164 1.196 320.197968 0.403 329.16156 0.623 348.192413 0.715 442.246674 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010147667 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147667 SCANS=17943 42.033817 0.802 44.049412 1.899 54.033699 3.041 58.06498 0.233 68.049232 0.46 71.06012 0.46 72.044273 0.493 83.060188 0.325 84.067955 1.152 86.096298 1.016 91.054497 0.212 95.052155 0.328 95.060226 100.0 95.06678 1.818 95.071091 1.162 95.074226 0.9 95.078537 0.434 96.068077 0.836 97.07592 0.379 99.055115 0.691 100.062881 1.16 105.069725 0.86 110.071114 0.34 117.069954 0.308 120.080643 10.735 120.089012 0.201 129.069824 1.185 132.080643 0.838 132.10199 0.202 144.080658 0.563 146.059952 1.048 146.09642 5.782 149.71286 0.277 149.715988 0.189 155.11795 1.195 158.096115 0.476 163.123016 31.150999 163.155273 0.267 172.075867 9.672 172.099777 0.53 172.101944 0.206 173.10762 2.533 173.519516 0.225 173.525513 0.308 173.531372 0.234 175.12326 6.795 176.105957 0.249 182.060226 0.252 189.102432 1.881 191.07785 0.204 191.118103 33.820999 194.116516 0.784 199.086945 1.917 201.123489 0.647 217.097565 3.274 257.176422 7.791 267.161072 2.676 283.15564 0.262 285.096924 0.579 285.114502 0.573 285.143158 1.117 285.171753 79.077003 285.246246 0.427 302.187164 1.196 320.197968 0.403 329.16156 0.623 348.192413 0.715 442.246674 1.14 END IONS BEGIN IONS TITLE=CCMSLIB00010147668 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147668 SCANS=17944 42.033817 0.802 44.049412 1.899 54.033699 3.041 58.06498 0.233 68.049232 0.46 71.06012 0.46 72.044273 0.493 83.060188 0.325 84.067955 1.152 86.096199 0.898 91.054497 0.212 95.052155 0.328 95.060158 100.0 95.06678 1.818 95.071091 1.162 95.07412 0.9 95.078537 0.434 96.068077 0.836 97.075905 0.201 99.055115 0.691 100.062881 1.16 105.069725 0.86 110.071114 0.34 117.069954 0.308 120.080635 10.735 120.089012 0.201 129.069824 1.185 132.080643 0.838 144.080658 0.563 146.059952 1.048 146.09642 5.782 149.71286 0.277 155.11795 1.195 158.096115 0.476 163.122971 31.150999 163.155273 0.267 172.075836 9.672 172.101944 0.206 173.107574 2.533 173.519623 0.225 175.123184 4.465 182.060226 0.252 189.102432 1.881 191.118134 1.869 194.116882 0.306 199.086914 1.917 201.123505 0.647 217.09758 0.704 257.174988 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010147669 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147669 SCANS=17945 86.096382 2.368 95.06041 95.737999 95.074577 0.654 97.075928 0.883 120.080887 0.459 132.10199 0.47 163.123108 35.634998 172.076172 1.987 172.099777 1.234 173.107605 3.594 173.519409 0.487 173.531372 0.544 175.123306 15.834 176.105957 0.58 189.102417 2.548 191.07785 0.476 191.118103 78.808998 194.116379 1.828 199.087173 0.473 201.123459 0.48 217.097565 7.63 257.176422 18.153999 267.160919 6.235 283.15564 0.61 285.097015 0.714 285.114685 0.626 285.144043 1.543 285.17157 100.0 285.245483 0.577 302.18689 2.787 320.197968 0.938 329.161285 1.451 348.192169 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010147670 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147670 SCANS=17946 95.060226 11.165 149.715988 0.239 163.123077 2.039 173.108139 0.28 173.525513 0.389 175.123306 1.94 191.118103 13.848 217.097595 0.988 257.176666 2.138 267.161469 1.213 285.096893 0.732 285.11441 0.724 285.142639 1.413 285.171844 100.0 285.246704 0.541 302.187775 0.702 329.161865 0.763 348.192566 0.905 442.246674 1.441 END IONS BEGIN IONS TITLE=CCMSLIB00010147671 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147671 SCANS=17947 42.033817 0.802 44.049412 1.899 54.033699 3.041 58.06498 0.233 68.049232 0.46 71.06012 0.46 72.044273 0.493 83.060188 0.325 84.067955 1.152 86.096199 0.898 91.054497 0.212 95.052155 0.328 95.060158 100.0 95.06678 1.818 95.071091 1.162 95.07412 0.9 95.078537 0.434 96.068077 0.836 97.075905 0.201 99.055115 0.691 100.062881 1.16 105.069725 0.86 110.071114 0.34 117.069954 0.308 120.080635 10.735 120.089012 0.201 129.069824 1.185 132.080643 0.838 144.080658 0.563 146.059952 1.048 146.09642 5.782 155.11795 1.195 158.096115 0.476 163.122971 31.150999 163.155273 0.267 172.075836 9.672 172.101944 0.206 173.107574 2.533 173.519623 0.225 175.123184 4.465 182.060226 0.252 189.102432 1.881 191.118134 1.869 194.116882 0.306 199.086914 1.917 201.123505 0.647 217.09758 0.704 257.174988 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010147672 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147672 SCANS=17948 86.096382 2.368 95.06041 95.737999 95.074577 0.654 97.075928 0.883 120.080887 0.459 132.10199 0.47 163.123108 35.634998 172.076172 1.987 172.099777 1.234 173.107605 3.594 173.519409 0.487 175.123306 15.834 176.105957 0.58 189.102417 2.548 191.07785 0.476 191.118103 78.808998 194.116379 1.828 199.087173 0.473 201.123459 0.48 217.097565 7.63 257.176422 18.153999 267.160919 6.235 283.15564 0.61 285.097015 0.714 285.114685 0.626 285.144043 1.543 285.17157 100.0 285.245483 0.577 302.18689 2.787 320.197968 0.938 329.161285 1.451 348.192169 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010147673 PEPMASS=442.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GGTI-2418 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1 INCHIAUX=COLCNDRDBCLVOC-ICSRJNTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147673 SCANS=17949 95.060226 11.165 163.123077 2.039 173.108139 0.28 175.123306 1.94 191.118103 13.848 217.097595 0.988 257.176666 2.138 267.161469 1.213 285.096893 0.732 285.11441 0.724 285.142639 1.413 285.171844 100.0 285.246704 0.541 302.187775 0.702 329.161865 0.763 348.192566 0.905 442.246674 1.441 END IONS BEGIN IONS TITLE=CCMSLIB00010147674 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147674 SCANS=17950 42.033897 0.308 50.015167 0.5 51.022987 4.765 51.247108 1.668 51.250195 2.123 53.002254 0.529 53.038635 1.559 54.033848 0.451 55.054268 30.035999 55.057087 0.479 56.049522 4.195 59.049156 9.866 63.022915 0.468 65.038605 0.874 67.041679 1.32 67.054245 0.863 68.049477 1.222 74.015137 0.253 75.022942 1.833 76.030769 0.458 77.038574 12.006 78.033806 0.544 78.046387 0.452 79.041656 0.189 79.054222 0.449 80.049477 1.722 81.057266 1.024 81.069817 1.197 82.065117 17.82 83.072983 0.506 84.080788 0.427 88.018196 0.194 88.030746 0.18 89.038567 0.756 90.046364 0.697 91.05423 2.916 92.049492 0.288 93.057335 0.56 94.065109 0.386 95.049149 12.11 96.044388 0.503 101.038574 0.352 102.033859 0.185 102.04641 1.971 103.04174 0.189 103.054214 11.695 104.049454 1.393 105.044746 2.178 106.065094 1.151 107.060417 0.463 107.072823 0.429 108.08075 1.076 113.038597 0.456 114.033928 0.178 114.046387 0.188 115.05423 7.936 116.049492 0.634 116.062057 3.274 117.05732 3.265 117.069908 0.243 118.065125 1.843 119.049171 0.407 119.060471 0.786 119.085205 1.035 120.044472 0.161 120.068214 0.676 120.088516 0.586 122.083939 0.207 123.091675 18.733999 126.046402 0.817 127.054291 0.393 128.049515 3.073 128.062057 2.026 129.044815 0.492 129.057358 3.106 129.069885 1.463 130.039902 0.217 130.059402 0.348 130.06517 51.019001 130.070816 0.333 130.077698 0.377 131.06041 1.685 131.068604 0.298 131.072937 1.486 131.085556 0.403 132.068329 0.865 132.080811 1.394 133.075958 1.194 134.083893 4.161 137.045883 1.188 139.054214 0.381 140.049484 0.874 141.057251 0.292 141.069885 0.688 142.052567 0.241 142.065186 1.781 143.060593 0.301 143.072998 18.593 144.068207 0.519 144.076279 0.234 144.080933 1.97 145.064835 0.211 145.076096 4.803 146.083862 2.668 147.067947 0.547 147.091675 0.432 149.046112 0.712 149.708191 0.33 149.713928 1.083 149.716812 1.695 149.721085 0.328 149.725739 0.364 150.102844 0.787 154.065063 0.221 155.06041 0.424 156.080917 1.598 157.06369 0.279 157.076126 1.129 157.084488 0.234 157.088684 1.928 158.071396 0.262 158.083984 3.715 158.088791 0.211 158.096497 50.841 158.104187 0.301 158.111877 0.417 159.091736 3.87 159.099854 1.05 159.104172 2.82 162.041214 0.658 164.049484 0.608 165.044907 0.624 166.05275 0.366 166.065308 0.356 167.060608 0.349 167.073151 0.358 168.055817 0.594 168.068207 0.335 173.10762 4.948 173.52182 0.784 173.524323 0.814 173.529053 0.735 174.115402 10.002 176.107162 2.3 177.114151 1.555 178.118469 0.449 191.066757 0.436 191.118027 3.105 192.1259 9.836 195.066971 0.443 203.06778 1.213 227.092407 0.415 228.088348 0.479 231.099136 0.457 238.072845 6.061 239.080521 2.448 240.088425 1.245 243.099243 2.726 244.119659 3.606 245.115036 0.65 252.088043 0.656 253.084183 2.512 254.102371 1.804 255.09903 0.617 264.087128 0.401 265.084198 1.582 266.100739 1.723 267.099426 5.149 268.106018 1.089 278.102417 0.632 279.099518 4.76 280.101593 1.336 280.105164 1.605 281.113739 2.75 282.113068 0.772 283.117523 0.547 284.126038 1.119 286.141876 1.42 291.10025 0.682 292.093384 0.586 292.09613 0.883 293.114716 3.298 294.111359 2.182 295.12085 1.565 296.126587 0.771 304.119965 0.497 305.114563 0.578 306.111115 2.156 307.121155 1.097 308.12619 2.732 309.13382 1.194 317.114563 0.663 318.11615 0.675 319.129639 1.669 320.126984 1.858 321.145477 4.87 322.141968 1.396 331.129395 0.422 332.127136 0.652 334.141968 1.478 335.151367 0.429 336.156769 0.885 344.125702 2.017 346.141388 4.005 348.157227 3.553 349.160217 0.529 358.141479 0.529 360.15683 4.946 361.161774 0.452 362.172424 2.283 372.157196 0.708 374.172516 1.293 375.171021 1.349 386.175049 0.432 387.167908 4.771 388.181122 0.647 389.183685 12.781 400.188507 0.774 401.184204 1.846 402.20047 0.533 403.199432 13.864 413.183899 2.742 414.194305 0.43 415.142365 0.379 415.19928 4.21 426.204651 0.412 427.195831 0.493 428.208038 0.545 441.213226 0.457 443.230286 10.119 461.240387 100.0 461.390442 0.572 END IONS BEGIN IONS TITLE=CCMSLIB00010147675 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147675 SCANS=17951 51.247108 1.668 51.250195 2.123 53.002254 0.529 53.038624 1.559 54.033848 0.451 55.054268 30.035999 55.057087 0.479 59.049156 9.866 67.05426 0.863 79.054222 0.449 80.049484 1.552 81.057266 1.024 81.069817 1.197 82.065117 9.037 84.080788 0.427 91.054222 1.045 93.05735 0.542 106.065079 1.151 107.060417 0.463 107.072823 0.429 108.08075 1.076 117.057396 0.857 118.065117 1.843 119.060471 0.786 119.085205 1.035 120.068214 0.676 120.088516 0.586 123.09169 10.497 129.057358 1.327 130.065201 12.437 131.072861 1.486 132.06839 0.69 132.080811 1.394 133.075882 1.194 134.083893 4.161 137.045868 1.188 143.073059 4.411 144.080948 1.97 145.076126 4.803 146.083847 2.668 147.067947 0.547 147.091675 0.432 149.046112 0.712 150.102859 0.787 156.0811 0.638 157.088715 0.659 158.096573 14.602 158.111877 0.417 159.091507 0.88 159.104126 2.82 162.041214 0.658 173.107635 4.948 173.520706 0.784 173.523544 0.772 173.529053 0.735 174.115417 10.002 176.107162 2.3 177.114151 1.555 178.118469 0.449 191.066757 0.436 191.118027 3.105 192.1259 9.836 195.066971 0.443 203.06778 1.213 227.092407 0.415 228.088348 0.479 231.099136 0.457 238.072861 6.061 239.080521 2.448 240.088425 1.245 243.099258 2.726 244.119659 3.606 245.115036 0.65 252.088043 0.656 253.084183 2.512 254.102371 1.804 255.09903 0.617 264.087128 0.401 265.084198 1.582 266.100739 1.723 267.099426 5.149 268.106018 1.089 278.102417 0.632 279.099518 4.76 280.101593 1.336 280.105164 1.605 281.113739 2.75 282.113068 0.772 283.117523 0.547 284.126038 1.119 286.141876 1.42 291.10025 0.682 292.093384 0.586 292.096497 0.883 293.114716 3.298 294.111359 2.182 295.12085 1.565 296.126587 0.771 304.119965 0.497 305.114563 0.578 306.111206 2.156 307.121155 1.097 308.12619 2.732 309.13382 1.194 317.114563 0.663 318.11615 0.675 319.129425 1.669 320.127136 1.858 321.145447 4.87 322.141968 1.396 331.129395 0.422 332.127136 0.652 334.141968 1.478 335.151367 0.429 336.156769 0.885 344.125732 2.017 346.141388 4.005 348.157227 3.553 349.160217 0.529 358.141479 0.529 360.15683 4.946 361.161774 0.452 362.172333 2.283 372.157196 0.708 374.172516 1.293 375.171021 1.349 386.175049 0.432 387.167908 4.771 388.181122 0.647 389.183685 12.781 400.188507 0.774 401.184204 1.846 402.20047 0.533 403.199432 13.864 413.183929 2.742 414.194305 0.43 415.142365 0.379 415.19928 4.21 426.204651 0.412 427.195831 0.493 428.208038 0.545 441.213226 0.457 443.230438 10.119 461.240387 100.0 461.390442 0.572 END IONS BEGIN IONS TITLE=CCMSLIB00010147676 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147676 SCANS=17952 53.002254 1.76 53.038624 5.19 54.033848 1.502 55.054268 100.0 55.057087 1.596 59.049156 32.848 67.05426 2.875 79.054222 1.496 80.049484 5.167 81.057266 3.408 81.069817 3.985 82.065117 30.087999 84.080788 1.422 91.054222 3.481 93.05735 1.804 106.065079 3.833 107.060417 1.542 107.072823 1.429 108.08075 3.581 117.057396 2.853 118.065117 6.135 119.060471 2.618 119.085594 1.97 120.068214 2.249 123.09169 34.949001 129.057358 4.419 130.065201 41.405998 131.072861 4.946 132.06839 2.298 132.080811 4.643 133.075882 3.977 134.083893 13.855 137.045868 3.957 143.073059 14.686 144.080948 6.559 145.076126 15.99 146.083847 8.883 147.067947 1.822 147.091675 1.44 149.046112 2.369 150.102859 2.621 156.0811 2.123 157.088715 2.193 158.096573 48.613998 158.111877 1.387 159.091507 2.929 159.104126 9.389 162.041214 2.191 173.107635 16.475 173.519821 2.091 173.523544 2.571 174.115417 33.299 176.107162 7.657 177.114151 5.176 178.118469 1.493 191.066757 1.453 191.118027 10.338 192.1259 32.748001 195.066971 1.474 203.06778 4.04 227.092407 1.383 228.088348 1.596 231.099136 1.521 238.072861 20.177999 239.080521 8.151 240.088425 4.146 243.099258 9.076 244.119659 12.004 245.115036 2.165 252.088043 2.184 253.084183 8.362 254.102371 6.007 255.09903 2.054 264.087128 1.333 265.084198 5.267 266.100739 5.737 267.099426 17.143999 268.106018 3.627 278.102417 2.103 279.099518 15.847 280.101593 4.447 280.105164 5.343 281.113739 9.154 282.113068 2.57 283.117523 1.82 284.126038 3.725 286.141876 4.729 291.10025 2.272 292.093384 1.952 292.096497 2.94 293.114716 10.981 294.111359 7.263 295.12085 5.212 296.126587 2.568 304.119965 1.655 305.114563 1.926 306.111206 7.177 307.121155 3.651 308.12619 9.097 309.13382 3.976 317.114563 2.207 318.11615 2.248 319.129425 5.557 320.127136 6.185 321.145447 16.212999 322.141968 4.649 331.129395 1.405 332.127136 2.171 334.141968 4.921 335.151367 1.429 336.156769 2.947 344.125732 6.716 346.141388 13.333 348.157227 11.828 349.160217 1.762 358.141479 1.76 360.15683 16.466999 361.161774 1.506 362.172333 7.601 372.157196 2.357 374.172516 4.303 375.171021 4.493 386.175049 1.438 387.167908 15.885 388.181122 2.154 389.183685 42.551998 400.188507 2.577 401.184204 6.146 402.20047 1.775 403.199432 46.159 413.183929 9.127 414.194305 1.43 415.142365 1.261 415.19928 14.016 426.204651 1.373 427.195831 1.641 428.208038 1.815 441.213226 1.521 443.230286 33.688999 461.240967 3.423 END IONS BEGIN IONS TITLE=CCMSLIB00010147677 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147677 SCANS=17953 51.247108 1.668 51.250195 2.123 119.084984 1.035 120.088516 0.586 173.521423 0.784 173.528137 0.735 443.230713 5.362 461.240387 100.0 461.390442 0.572 END IONS BEGIN IONS TITLE=CCMSLIB00010147679 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147679 SCANS=17955 53.002193 1.76 53.038631 4.448 55.054256 100.0 55.057106 1.325 59.049133 32.848 67.05423 2.209 80.049484 4.724 81.057289 3.408 81.069786 3.985 82.065063 30.087999 84.080582 1.422 91.054253 3.095 93.057289 1.722 106.06488 3.334 107.060417 1.542 107.072823 1.429 108.080727 3.581 117.057365 2.853 118.06498 6.135 119.060463 2.618 119.085548 1.97 120.068069 2.249 123.091621 34.949001 129.057251 4.419 130.065125 41.405998 131.072815 4.946 132.0681 2.298 132.080627 4.643 133.075714 2.695 134.083786 13.855 137.045822 3.957 143.072891 14.686 144.080933 6.559 145.076065 15.99 146.08371 8.883 147.067993 1.822 149.046158 2.369 150.102646 2.621 156.080917 2.123 157.088715 2.193 158.096436 48.613998 159.091476 2.929 159.10408 9.389 162.04129 2.156 173.107544 16.475 174.11528 32.307999 176.106934 7.657 177.11409 5.176 191.066757 1.453 191.117981 10.338 192.125763 32.748001 203.067245 3.461 227.092407 1.383 228.088348 1.596 231.098312 1.374 238.072693 20.177999 239.080292 8.151 240.088516 3.086 243.098953 8.379 244.119461 12.004 245.114807 2.155 252.087372 2.026 253.083694 7.257 254.101944 5.973 255.098816 2.032 264.087128 1.333 265.083801 5.029 266.100525 5.125 267.099152 16.105 268.105774 3.627 278.102783 1.818 279.099243 15.847 280.101593 4.447 281.113098 8.73 282.11319 2.528 283.117523 1.82 284.125854 3.725 286.141785 3.703 291.100281 2.12 292.093384 1.952 293.114197 10.869 294.110718 7.263 295.121155 4.984 296.125702 2.568 305.115295 1.504 306.110748 7.177 307.120483 3.651 308.12561 7.992 309.133453 3.976 317.115173 2.207 319.128784 5.497 320.12616 6.185 321.14502 14.898 322.141541 3.527 331.129395 1.405 332.127319 2.171 334.141479 4.921 336.156555 2.793 344.125519 6.716 346.14093 12.904 348.15683 11.561 349.160217 1.762 358.140594 1.502 360.156311 15.949 361.162506 1.499 362.171875 6.648 372.156281 2.357 374.171753 3.985 375.170837 4.493 386.17572 1.265 387.167389 15.233 388.18277 1.862 389.183228 42.551998 400.188232 2.577 401.183197 6.146 403.198883 43.882999 413.183441 9.127 414.194305 1.43 415.142365 1.261 415.198578 14.016 427.195831 1.641 428.20694 1.293 441.213226 1.521 443.229584 33.396 461.23999 3.423 END IONS BEGIN IONS TITLE=CCMSLIB00010147680 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Gusacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1CCN(c2nc3c(c(Nc4ccc(N5CCC(O)CC5)cc4)n2)c(=O)[nH]nc3)CC1 INCHI=InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) INCHIAUX=NLFLXLJXEIUQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147680 SCANS=17956 51.247108 1.668 51.250195 2.123 119.084984 1.035 120.088516 0.586 173.521423 0.784 443.230713 5.362 461.240356 100.0 461.390442 0.572 END IONS BEGIN IONS TITLE=CCMSLIB00010147681 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=MCE-DRUG NAME=thiabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]c(-c3cscn3)nc2c1 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=3 SPECTRUMID=CCMSLIB00010147681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147681 SCANS=17957 43.758266 0.219 44.04953 0.24 50.015179 0.258 51.02298 10.042 52.01825 0.108 53.038631 1.012 54.046455 0.231 62.05991 0.226 63.022942 0.83 64.018196 0.196 64.030762 0.835 65.026009 0.166 65.038567 11.294 75.022919 0.323 76.018204 0.096 77.038567 15.184 77.041168 0.178 78.033829 1.307 81.033531 0.092 84.080711 0.207 88.030678 0.114 89.038551 0.284 90.033829 1.554 91.041649 1.569 92.049461 9.069 92.052094 0.146 93.057259 0.373 95.049149 14.533 95.051933 0.161 96.044403 0.241 102.033829 0.287 102.09127 0.484 103.041641 0.323 104.049469 19.372999 104.053223 0.183 105.044739 2.352 106.994995 0.576 110.059929 0.183 115.041664 0.277 116.049469 0.457 117.057312 0.117 118.052589 1.311 118.065094 0.08 120.044373 0.17 121.010605 0.103 129.0448 0.271 130.040009 0.235 130.052551 0.182 131.054474 0.539 131.06041 81.638 131.062531 0.493 131.065796 0.67 131.068939 0.356 131.072601 0.106 132.998047 0.11 134.005936 2.023 142.052567 0.606 143.06041 7.363 148.021576 0.198 149.71524 0.311 149.717194 0.261 152.016449 0.395 156.055603 0.239 157.063553 1.086 158.07135 3.8 160.009125 0.126 168.055695 0.079 169.063858 0.186 170.071487 0.628 173.523773 0.137 174.024857 0.366 174.996628 0.224 175.016022 0.083 175.021042 0.289 175.023575 0.59 175.02565 0.334 175.032623 100.0 175.041519 0.781 175.044327 0.123 175.068085 0.232 201.999115 0.434 202.008469 0.28 202.043625 64.93 202.087448 0.453 202.180405 1.132 END IONS BEGIN IONS TITLE=CCMSLIB00010147682 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=MCE-DRUG NAME=thiabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]c(-c3cscn3)nc2c1 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=3 SPECTRUMID=CCMSLIB00010147682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147682 SCANS=17958 44.04953 0.369 62.05991 0.348 65.038521 7.471 84.080711 0.318 92.0494 8.323 102.09127 0.745 104.049446 1.195 110.059929 0.282 118.05275 0.334 131.060379 31.964001 131.069366 0.548 134.005966 0.592 143.060425 2.798 149.71463 0.479 152.016479 0.298 157.063599 0.477 158.07135 1.412 169.063858 0.287 170.071487 0.968 174.996628 0.346 175.032654 46.703999 175.068085 0.358 201.999115 0.669 202.008469 0.431 202.043625 100.0 202.087448 0.697 202.180405 1.744 END IONS BEGIN IONS TITLE=CCMSLIB00010147683 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=MCE-DRUG NAME=thiabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]c(-c3cscn3)nc2c1 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=3 SPECTRUMID=CCMSLIB00010147683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147683 SCANS=17959 44.04953 0.79 65.038521 15.997 84.080711 0.682 92.0494 17.822001 102.091476 1.185 104.049446 2.559 110.059929 0.604 118.05275 0.716 131.060379 68.439003 131.069366 1.173 134.005966 1.267 143.060425 5.992 152.016479 0.638 157.063599 1.021 158.07135 3.024 169.063858 0.614 170.071487 2.072 174.996628 0.74 175.032654 100.0 175.068085 0.766 202.04361 21.552 END IONS BEGIN IONS TITLE=CCMSLIB00010147684 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=MCE-DRUG NAME=thiabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]c(-c3cscn3)nc2c1 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=3 SPECTRUMID=CCMSLIB00010147684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147684 SCANS=17960 62.05991 0.348 102.091118 0.745 149.71463 0.479 175.03273 1.014 201.999115 0.669 202.008469 0.431 202.043625 100.0 202.087448 0.697 202.180405 1.744 END IONS BEGIN IONS TITLE=CCMSLIB00010147685 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=MCE-DRUG NAME=thiabendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2[nH]c(-c3cscn3)nc2c1 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=3 SPECTRUMID=CCMSLIB00010147685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147685 SCANS=17961 44.049534 0.79 65.038544 15.997 84.080711 0.682 92.049438 17.822001 102.091576 1.185 104.049423 2.559 118.052895 0.576 131.060425 68.439003 131.069168 1.173 134.006042 1.267 143.060486 5.72 157.063477 1.021 158.071396 2.811 169.063889 0.603 170.071442 1.666 175.032715 100.0 175.06839 0.625 202.043701 21.552 END IONS BEGIN IONS TITLE=CCMSLIB00010147686 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147686 SCANS=17962 41.038643 1.014 50.015171 0.906 51.022991 2.321 52.030849 0.447 53.002205 0.382 53.038624 12.618 55.017754 3.185 61.010437 1.145 63.022942 2.636 65.038536 23.565001 68.997032 7.331 74.015129 2.415 75.022957 1.793 76.030746 2.759 77.038582 2.804 78.046432 3.24 79.021034 1.102 81.03344 31.853001 81.035591 0.564 87.022972 1.294 89.03846 0.92 91.054146 56.414001 91.056786 0.843 95.049164 2.512 98.015106 3.688 99.022926 1.828 100.030724 1.304 102.046432 6.276 103.054214 0.618 105.033325 1.456 106.040962 0.928 109.028366 1.386 110.015114 0.671 111.022926 0.758 111.043404 0.78 115.054192 2.605 119.048927 4.002 121.028152 2.122 122.015106 0.741 123.022911 0.784 124.030731 0.557 125.038582 1.735 126.046448 10.191 127.038872 1.115 127.054283 2.507 128.061996 5.888 129.069687 3.94 131.049088 2.102 133.028473 1.128 134.036072 1.478 137.0233 56.380001 137.029495 0.398 137.035568 0.807 139.054276 1.375 141.069916 2.985 143.085495 2.109 144.057083 0.503 145.028458 1.965 145.064835 3.467 148.95575 0.727 149.023209 1.306 149.705215 0.617 149.713776 0.878 149.715698 1.45 149.719452 0.834 149.728668 0.59 150.046509 4.057 151.054367 6.758 152.055725 0.723 152.058914 0.588 152.062088 89.584999 153.069885 56.485001 154.077789 0.36 155.049042 0.696 155.060501 1.404 157.064835 2.969 161.888092 0.804 162.046463 0.397 163.054352 2.087 165.070023 0.362 169.064896 3.764 170.072906 0.524 171.080551 3.843 173.516098 0.722 173.523834 0.751 173.525909 0.542 176.911636 1.697 176.950378 1.591 179.060425 0.907 179.898712 0.813 180.057205 0.398 181.06488 72.263 181.074539 0.547 182.072754 2.97 184.052063 2.47 190.92453 1.185 194.921432 1.353 194.961151 1.25 197.059738 2.928 198.067657 5.263 199.054718 0.776 199.07547 41.436001 209.060135 1.273 227.070786 2.873 237.05513 2.144 255.065506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147687 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147687 SCANS=17963 55.01767 3.185 61.010437 1.145 65.038345 4.529 68.996788 2.258 79.021034 1.102 81.033226 3.163 89.038376 0.92 91.053978 20.705999 95.049095 0.774 105.033325 1.456 106.040962 0.928 111.043404 0.78 115.05394 1.243 119.048927 4.002 121.028152 2.122 128.061935 5.888 129.069672 3.94 131.049011 2.102 133.028473 1.128 134.036072 1.478 137.023254 18.604 137.035568 0.807 141.070236 0.882 143.08548 2.109 145.028458 1.965 145.064667 1.276 148.95575 0.727 149.023209 1.306 152.062027 8.077 153.069794 12.174 155.060715 0.743 157.064835 2.969 161.888092 0.804 169.064865 1.997 171.080536 3.843 173.516098 0.722 176.911636 1.697 176.950378 1.591 179.898712 0.813 181.064972 15.874 182.07283 1.155 184.052078 2.47 190.92453 1.185 194.921432 1.353 194.961151 1.25 197.059662 1.941 198.06778 1.67 199.054718 0.776 199.075623 12.721 209.060242 1.273 227.070786 2.873 237.05513 2.144 255.065506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147688 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147688 SCANS=17964 55.01767 15.38 61.010437 5.529 65.038345 21.874001 68.996788 10.907 79.021034 5.321 81.033226 15.274 89.038376 4.442 91.053978 100.0 95.049095 3.738 105.033325 7.034 106.040962 4.482 111.043404 3.769 115.05394 6.002 119.048927 19.326 121.028152 10.25 128.061935 28.437 129.069672 19.028999 131.049011 10.152 133.028473 5.448 134.036072 7.137 137.023254 89.848999 137.035568 3.9 141.070236 4.257 143.08548 10.185 145.028458 9.492 145.064667 6.162 148.955811 3.507 149.023209 6.308 152.062027 39.007 153.069794 58.792 155.060715 3.586 157.064835 14.339 161.888092 3.881 169.064865 9.644 171.080536 18.561001 173.516098 3.487 179.898712 3.925 181.064972 76.664001 182.07283 5.579 184.052078 11.929 197.059662 9.372 198.06778 8.066 199.054718 3.748 199.075607 61.435001 209.060242 6.15 227.070786 13.877 237.05513 10.354 255.066055 9.58 END IONS BEGIN IONS TITLE=CCMSLIB00010147689 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147689 SCANS=17965 148.955704 0.727 176.911636 1.697 176.950378 1.591 190.92453 1.185 194.921432 1.353 194.961151 1.25 199.075729 0.952 255.065491 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147690 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147690 SCANS=17966 55.017746 14.752 61.010571 3.819 65.038414 21.874001 68.996895 9.095 79.021027 5.321 81.033272 15.062 89.038376 4.442 91.054054 100.0 105.033386 7.034 106.040848 4.482 115.053986 6.002 119.048988 19.326 121.028214 7.251 128.062012 25.697001 129.069794 15.675 131.04921 8.778 133.028717 5.448 134.03624 5.315 137.023346 89.848999 141.070236 4.257 143.085678 10.185 145.028488 8.585 145.064667 6.162 149.023087 6.308 152.062073 39.007 153.06987 58.792 155.060715 3.586 157.06488 13.432 169.064941 9.644 171.08049 18.561001 179.898544 3.594 181.065002 75.334999 182.072861 3.82 184.0522 11.874 197.059601 9.372 198.067734 8.066 199.054718 3.748 199.075653 61.088001 209.060669 6.15 227.070847 13.877 237.055206 10.354 255.066086 9.58 END IONS BEGIN IONS TITLE=CCMSLIB00010147691 PEPMASS=255.065 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=MCE-DRUG NAME=daidzein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147691 SCANS=17967 148.955704 0.727 176.912506 0.776 190.92453 1.185 194.921432 1.353 194.961151 1.25 199.075729 0.952 255.065506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147692 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=MCE-DRUG NAME=prednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[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/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=3 SPECTRUMID=CCMSLIB00010147692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147692 SCANS=17968 43.017818 19.791 55.054203 8.121 65.038605 3.501 67.053986 8.93 73.064758 3.829 76.030746 2.966 77.038506 7.072 78.046349 5.285 79.053993 11.719 81.069672 15.83 87.022873 2.64 91.054123 23.308001 93.06971 19.535999 95.048904 18.183001 95.085426 13.46 97.064705 3.894 98.014954 4.275 101.059753 6.689 102.046326 7.312 103.054214 5.181 104.062012 5.966 105.069733 14.395 107.04908 5.961 107.085419 15.389 109.064857 11.694 115.054138 7.312 117.069626 7.42 119.085457 15.594 121.064659 27.844 123.08004 4.417 126.046272 8.728 128.061996 4.474 129.06987 3.493 131.049088 10.304 131.085587 10.142 132.056931 18.597 133.064468 4.62 135.08046 14.212 139.054092 3.339 141.069855 5.264 143.085083 3.856 144.056885 5.198 145.06459 13.194 145.101532 4.634 146.072906 5.886 147.08046 100.0 149.705185 4.08 149.713547 7.166 149.716293 18.745001 149.717957 7.187 149.721405 6.816 149.729034 3.482 150.046417 19.816999 151.05426 9.782 152.062057 55.714001 153.070068 5.212 153.091003 8.186 155.085419 5.942 158.072647 10.533 159.08046 28.969999 161.096298 10.988 163.075211 6.372 165.069885 5.614 167.085678 4.759 168.056976 19.794001 171.080582 50.067001 173.096329 15.112 173.521301 8.304 173.523865 8.477 173.526581 3.344 179.022415 9.446 179.085892 9.244 181.086258 6.26 181.100906 4.637 182.073013 8.243 183.080612 44.909 183.102081 8.87 185.096237 5.372 187.075562 8.383 187.111511 5.62 193.101257 4.322 195.080826 7.33 196.087997 6.04 197.09639 12.29 199.11203 7.662 208.088181 9.046 209.096527 8.557 210.104675 6.008 211.111801 4.355 213.127975 13.622 221.096954 8.203 222.104218 16.868999 223.112106 6.98 225.127838 3.443 234.104187 4.701 235.113174 5.86 237.12796 28.122 239.107346 7.519 247.111801 4.369 249.127716 6.068 253.122772 10.771 255.138809 8.61 261.127686 6.179 263.143585 9.701 265.159454 20.67 267.138489 25.621 267.174805 2.906 277.159882 10.045 281.1539 7.706 295.170013 24.063999 305.155029 11.948 313.180756 22.268999 323.165649 18.452 341.175812 25.823 359.186554 16.032 END IONS BEGIN IONS TITLE=CCMSLIB00010147693 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=MCE-DRUG NAME=prednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[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/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=3 SPECTRUMID=CCMSLIB00010147693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147693 SCANS=17969 43.017788 26.334999 55.054115 9.986 67.053986 11.883 79.053925 15.594 81.069633 21.063999 91.054008 31.016001 93.069649 25.996 95.048836 24.195999 95.085403 17.91 97.064705 5.182 101.05983 8.901 105.069687 19.155001 107.085419 20.478001 109.064857 15.561 117.069504 9.874 119.08535 18.211 121.064621 37.050999 123.08004 5.878 131.085587 13.496 133.064468 6.148 135.080444 18.910999 141.069855 7.005 143.085083 5.131 144.056885 6.916 145.064514 17.556 145.101532 6.167 146.072906 7.833 147.08046 100.0 153.07045 5.245 153.091003 10.893 158.072647 14.017 159.080444 38.549 161.096313 14.621 163.075211 8.479 165.069748 5.197 167.085678 6.333 171.080597 66.622002 173.09639 20.108 173.520691 11.05 173.52449 11.28 179.022415 12.569 179.085892 12.301 181.086258 8.33 181.100906 6.17 182.073013 10.969 183.080811 11.77 183.102081 11.803 185.096237 7.149 187.075562 11.155 187.111511 7.479 193.101257 5.752 195.080872 9.754 196.087997 8.037 197.09639 16.354 199.11203 10.196 208.088089 12.037 209.096558 11.386 210.104675 7.994 211.111679 5.795 213.128296 17.264999 221.096954 10.915 222.104218 22.447001 223.112259 9.288 234.104233 5.944 235.113174 7.797 237.12796 37.422001 239.107346 10.006 247.111801 5.813 249.127853 8.074 253.122772 14.333 255.138809 11.457 261.127686 8.222 263.143585 12.908 265.159454 27.506001 267.138733 31.072001 277.159882 13.367 281.1539 10.254 295.170624 29.674999 305.155029 15.899 313.181122 29.632 323.165649 24.552999 341.175812 34.362 359.186554 21.333 END IONS BEGIN IONS TITLE=CCMSLIB00010147694 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=MCE-DRUG NAME=prednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[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/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=3 SPECTRUMID=CCMSLIB00010147694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147694 SCANS=17970 43.017788 26.334999 55.054115 9.986 67.053986 11.883 79.053925 15.594 81.069633 21.063999 91.054008 31.016001 93.069672 25.996 95.048836 24.195999 95.085403 17.91 97.064705 5.182 105.069687 19.155001 107.085403 20.478001 109.064674 15.561 117.069504 9.874 119.08535 18.211 121.064621 37.050999 123.08004 5.878 131.085587 13.496 133.064468 6.148 135.080231 12.582 141.069855 7.005 143.085083 5.131 144.056885 6.916 145.064514 17.556 145.101532 6.167 146.072906 7.833 147.080429 100.0 153.07045 5.245 158.072647 14.017 159.080521 38.549 161.096359 14.621 165.069748 5.197 167.085678 6.333 171.080582 66.622002 173.096451 20.108 173.525284 11.28 179.022415 12.569 179.085892 12.301 181.100906 6.17 182.073013 10.969 183.080811 11.77 185.096237 7.149 187.111511 7.479 193.101257 5.752 195.080872 9.754 196.087997 8.037 197.096359 14.12 199.111923 5.633 208.088089 12.037 209.096298 11.386 210.104675 7.994 211.111679 5.795 221.096954 10.915 222.104218 22.447001 223.112259 9.288 234.104233 5.944 235.113174 7.797 237.127426 9.079 247.111801 5.813 249.127853 8.074 END IONS BEGIN IONS TITLE=CCMSLIB00010147695 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=MCE-DRUG NAME=prednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[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/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=3 SPECTRUMID=CCMSLIB00010147695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147695 SCANS=17971 135.080582 19.243 147.080475 100.0 159.080215 26.566 161.096252 22.634001 171.080765 34.672001 173.096252 23.346001 173.523621 23.306 183.102402 25.846001 187.075974 23.634001 197.096588 26.202999 209.096909 18.469999 213.128525 38.616001 237.128052 60.837002 239.107346 22.379999 253.122635 31.516001 263.144073 28.478001 265.159668 51.438 267.138855 66.485001 277.160339 29.896999 295.170746 66.374001 305.154846 30.382 313.181122 66.278999 323.165314 54.917999 341.175903 76.858002 359.186554 47.715 END IONS BEGIN IONS TITLE=CCMSLIB00010147696 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=MCE-DRUG NAME=prednisone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[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/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=3 SPECTRUMID=CCMSLIB00010147696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147696 SCANS=17972 93.069603 23.653999 101.05983 14.789 107.085442 15.367 109.065208 13.422 135.080521 31.421 147.080505 100.0 153.091003 18.1 159.080414 23.872999 161.096313 20.15 163.075211 14.088 171.080521 38.759998 173.09639 27.652 173.520691 18.361 181.086258 13.84 183.101761 19.611 187.075165 18.534 197.096283 27.172001 199.112091 16.940001 213.128006 23.531 237.128036 62.176998 253.122894 23.815001 255.138809 19.035 261.127686 13.662 263.143127 21.448 265.159302 45.701 267.138641 51.626999 277.159424 20.841 281.1539 17.037001 295.170502 47.985001 305.155212 26.416 313.181122 38.012001 323.16626 22.892 341.175659 36.674 END IONS BEGIN IONS TITLE=CCMSLIB00010147697 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=MCE-DRUG NAME=5-hydroxy-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2c1cc(O)cc2)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)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147697 SCANS=17973 40.018803 0.046 40.513916 0.184 43.017929 0.106 45.311756 0.045 50.015179 0.061 51.014713 0.198 51.016987 0.204 51.022984 3.115 52.030804 0.102 53.002262 0.214 53.038631 1.025 54.03392 0.121 55.017899 1.441 63.022953 0.677 64.030754 0.063 65.038589 0.504 66.046448 0.045 67.041656 1.113 74.023628 0.543 75.022942 0.1 77.038582 10.295 77.040611 0.137 78.033844 0.496 78.046432 0.567 79.021156 0.096 79.041664 0.437 79.05423 9.261 79.05632 0.131 80.013084 0.163 80.049469 0.455 81.033493 0.206 89.038589 7.062 89.041809 0.057 90.033836 0.228 90.046417 0.831 91.041649 0.185 91.054245 0.788 92.0495 0.213 93.057335 0.079 94.041351 0.296 95.049156 10.588 95.052704 0.093 96.044388 0.532 102.046425 0.25 103.054253 10.293 103.057419 0.14 104.049484 1.09 104.062126 0.473 105.033546 0.445 105.044754 1.766 105.057327 1.445 105.069946 2.757 106.04142 0.3 106.061974 0.076 106.065155 19.766001 106.068756 0.196 106.070587 0.065 106.081963 0.104 107.049164 20.504 107.052818 0.253 108.044357 0.131 113.038551 0.175 114.046471 0.15 115.041641 0.045 115.054306 11.246 115.059006 0.1 115.061249 0.117 116.04953 5.306 116.051613 0.068 116.062042 0.126 117.057358 8.493 117.059425 0.086 117.062271 0.083 117.069946 0.198 118.065147 0.374 120.044464 0.253 120.080826 0.993 121.065247 0.098 128.049545 0.299 129.057373 0.252 130.065231 12.563 130.067444 0.139 130.070938 0.095 131.049225 11.782 131.051468 0.136 131.053757 0.1 131.073044 2.962 132.044495 0.767 132.057083 1.215 132.080933 6.328 133.052307 7.806 133.054626 0.085 133.058258 0.065 133.064896 1.341 134.036179 0.223 134.048843 0.057 134.050003 0.08 134.054047 0.681 134.060074 81.179001 134.062439 1.186 134.065201 0.742 134.068405 0.303 134.071259 0.053 134.074493 0.065 134.078644 0.218 134.084167 0.288 140.049591 1.0 141.057419 0.671 142.065338 2.048 143.049484 0.057 143.060562 0.084 143.073135 1.368 144.044601 0.616 144.055756 3.03 145.052429 0.193 146.060226 4.824 147.068314 0.187 148.039505 0.074 148.075775 2.581 149.71582 0.268 149.717804 0.071 150.05513 0.181 156.04454 0.106 157.052307 0.608 158.052582 0.127 158.060211 15.087 158.06398 0.05 158.067886 0.068 159.04422 0.174 159.060364 0.143 159.068085 18.497999 159.07579 0.142 160.039444 1.301 160.067902 0.097 160.075806 19.291 160.083603 0.159 160.085861 0.062 161.002655 0.12 161.047256 0.067 161.059784 0.079 162.023224 0.225 162.029984 0.159 162.036026 0.041 162.042404 0.123 162.044724 0.18 162.047104 0.54 162.055054 90.494003 162.062805 0.755 162.065247 0.237 162.067612 0.093 162.07016 0.094 162.076523 0.043 162.080536 0.196 162.08667 0.265 162.095642 0.097 168.056015 0.06 171.05545 0.047 173.521545 0.044 173.524078 0.085 174.079407 0.11 175.086792 4.739 175.104767 0.089 176.070923 0.397 186.045166 0.071 186.055145 9.175 204.007401 0.206 204.020493 0.644 204.030869 0.562 204.047943 0.112 204.054596 0.407 204.056686 0.29 204.065781 100.0 204.074463 0.408 204.077164 0.611 204.080231 0.192 204.087112 0.083 204.096191 0.041 204.101639 0.489 204.110931 0.648 204.123642 0.253 204.135529 0.092 221.005966 0.203 221.092621 2.781 END IONS BEGIN IONS TITLE=CCMSLIB00010147698 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=MCE-DRUG NAME=5-hydroxy-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2c1cc(O)cc2)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)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147698 SCANS=17974 43.017921 0.098 51.014713 0.198 51.017811 0.204 55.017841 0.173 65.038612 0.21 67.041595 0.586 74.023628 0.543 77.038712 0.13 79.021156 0.096 79.054222 1.818 80.049301 0.124 89.038734 0.139 91.054214 0.455 92.04953 0.12 95.04921 0.586 103.054268 3.677 104.049393 0.217 105.057205 0.1 105.069931 1.648 106.065201 11.046 106.081963 0.104 107.049194 4.143 108.044411 0.131 115.054314 5.807 115.061249 0.117 116.049576 1.001 117.057388 4.135 118.065186 0.374 120.044304 0.109 120.080879 0.993 121.065247 0.098 128.049561 0.142 130.065323 5.314 131.049286 5.888 131.073074 0.924 132.044586 0.343 132.057114 0.454 132.080978 2.122 133.052414 3.65 133.06485 0.636 134.036179 0.223 134.060165 38.708 134.078644 0.218 134.084167 0.288 140.049744 0.346 141.057404 0.17 142.065445 0.84 143.073227 0.771 144.0448 0.117 144.055923 1.8 145.052536 0.115 146.060272 4.824 147.068359 0.187 148.075851 2.581 149.715591 0.268 157.052475 0.165 158.060379 7.107 159.068207 11.013 160.039581 0.36 160.075897 6.296 161.002792 0.12 162.023224 0.225 162.029648 0.159 162.055115 32.598999 162.080536 0.196 162.08667 0.265 162.095642 0.097 174.079651 0.11 175.086945 3.033 175.104767 0.089 176.07106 0.173 186.055298 2.581 204.007401 0.206 204.020493 0.644 204.030869 0.562 204.065811 100.0 204.101639 0.489 204.110931 0.648 204.123642 0.253 204.135529 0.092 221.005966 0.203 221.092621 2.781 END IONS BEGIN IONS TITLE=CCMSLIB00010147699 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=MCE-DRUG NAME=5-hydroxy-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2c1cc(O)cc2)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)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147699 SCANS=17975 43.017921 0.253 55.017841 0.446 65.038612 0.541 67.041595 1.515 74.023628 1.402 77.038712 0.336 79.054222 4.696 80.049301 0.32 89.038734 0.359 91.054214 1.176 92.04953 0.309 95.04921 1.515 103.054268 9.5 104.049393 0.561 105.057205 0.258 105.069931 4.257 106.065201 28.537001 106.081963 0.268 107.049194 10.703 108.044411 0.338 115.054314 15.002 115.061249 0.301 116.049576 2.585 117.057388 10.682 118.065186 0.965 120.044304 0.281 120.080879 2.564 121.065247 0.253 128.049561 0.367 130.065323 13.727 131.049286 15.21 131.073074 2.387 132.044586 0.886 132.057114 1.173 132.080978 5.483 133.052414 9.429 133.06485 1.642 134.036179 0.576 134.060165 100.0 134.078644 0.563 134.084167 0.744 140.049744 0.893 141.057404 0.44 142.065445 2.17 143.073227 1.992 144.0448 0.302 144.055923 4.651 145.052536 0.296 146.060272 12.461 147.068359 0.484 148.075912 6.668 157.052475 0.428 158.060394 18.360001 159.068176 28.452 160.039673 0.775 160.076065 6.881 162.055359 12.988 174.079651 0.283 175.087265 0.818 176.071396 0.401 186.055573 2.654 END IONS BEGIN IONS TITLE=CCMSLIB00010147700 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=MCE-DRUG NAME=5-hydroxy-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2c1cc(O)cc2)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)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147700 SCANS=17976 51.014709 0.198 51.017807 0.204 134.060257 0.542 146.060379 0.219 148.075867 0.684 158.060364 0.275 159.069138 0.183 160.039597 0.124 160.075912 2.747 162.055191 13.654 175.087036 2.289 186.055313 1.04 204.007446 0.206 204.02063 0.644 204.03093 0.562 204.065887 100.0 204.101791 0.475 204.11116 0.648 204.123688 0.253 221.006485 0.203 221.092636 2.781 END IONS BEGIN IONS TITLE=CCMSLIB00010147701 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=MCE-DRUG NAME=5-hydroxy-L-tryptophan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1c[nH]c2c1cc(O)cc2)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)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147701 SCANS=17977 51.014721 0.213 51.017815 0.187 74.023651 0.125 79.021156 0.122 132.081039 0.314 134.06012 1.718 146.060272 0.454 148.075729 1.653 149.715591 0.341 158.060196 0.868 159.068649 0.242 160.039505 0.458 160.075821 8.008 161.002792 0.153 162.023224 0.286 162.029648 0.202 162.055054 41.462002 162.080536 0.249 162.08667 0.337 162.095642 0.124 175.086853 3.858 175.104767 0.113 176.07077 0.221 186.055176 3.283 204.007339 0.181 204.020325 0.623 204.030746 0.417 204.06572 100.0 204.101501 0.622 204.110687 0.727 204.123596 0.293 204.135529 0.118 221.005142 0.159 221.092529 0.602 END IONS BEGIN IONS TITLE=CCMSLIB00010147702 PEPMASS=381.152 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=MCE-DRUG NAME=Trabodenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AQLVRTWKJDTWQQ-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147702 SCANS=17978 41.026093 0.07 41.038681 3.539 42.033909 0.592 43.029163 0.408 44.51796 0.202 45.044819 0.682 52.01823 0.848 53.026077 0.224 54.021297 0.059 54.033878 0.227 55.029125 0.732 56.036934 0.08 57.044777 0.197 61.533028 0.168 65.01342 0.139 66.021271 0.385 67.029076 1.482 67.054253 0.277 68.036896 0.245 69.044716 0.661 69.069908 8.005 69.072113 0.062 70.02874 0.174 70.040062 0.114 77.013412 1.57 78.021271 0.096 79.029076 1.056 80.036903 0.078 81.032158 0.059 81.044754 1.081 82.028656 0.063 82.039986 1.487 92.024292 0.515 94.039986 3.4 95.023994 0.321 95.047813 0.295 96.055634 1.154 97.039665 0.057 104.0243 0.229 105.03215 0.389 106.040009 2.737 107.024033 0.087 107.047867 0.112 108.043053 0.354 108.055649 1.551 109.039604 0.076 109.050896 0.207 112.050583 0.242 118.03997 0.119 119.035255 0.726 120.043083 0.174 121.050903 1.614 122.034935 0.443 122.058708 0.358 123.066551 2.858 124.050537 0.094 126.066208 0.105 131.035263 1.615 132.043106 0.518 133.050934 8.183 134.034988 0.666 135.054016 0.168 136.050507 0.447 136.061844 5.116 137.045868 0.249 148.054764 0.183 148.058136 0.06 148.061813 27.34 148.06871 0.157 148.070923 0.104 149.062546 0.113 149.069687 17.379999 149.076614 0.111 149.703217 0.057 149.711136 0.125 149.714157 0.226 149.716415 0.322 149.728119 0.082 150.07753 11.113 150.084503 0.075 151.061523 1.919 152.045547 0.113 160.061829 0.112 161.045898 1.04 173.51886 0.159 173.52124 0.067 173.523575 0.192 173.525757 0.14 176.05719 0.087 178.035568 0.289 178.050385 0.058 178.05542 0.122 178.057816 0.079 178.060562 0.251 178.063278 0.58 178.065399 0.729 178.068909 1.577 178.072525 100.0 178.081711 0.74 178.08429 0.277 178.086945 0.155 178.091843 0.057 179.056458 0.071 204.124664 3.681 217.133011 0.124 246.075073 0.31 246.088348 0.172 246.095215 0.054 246.112564 0.223 246.120193 0.492 246.123444 0.493 246.135193 82.399002 246.150314 0.479 246.154465 0.207 246.194153 0.321 288.145966 0.266 305.148712 2.134 337.138245 0.131 381.152313 1.453 END IONS BEGIN IONS TITLE=CCMSLIB00010147703 PEPMASS=381.152 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=MCE-DRUG NAME=Trabodenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AQLVRTWKJDTWQQ-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147703 SCANS=17979 69.069931 3.603 133.050842 0.433 136.050049 0.265 136.061981 5.584 148.061966 0.768 149.069778 2.39 150.077682 4.308 151.061844 0.248 173.51886 0.34 173.521591 0.385 178.035568 0.619 178.072693 100.0 204.124741 3.349 217.133011 0.265 246.075073 0.663 246.088348 0.368 246.113144 0.477 246.135254 96.526001 246.194153 0.686 288.145935 0.568 305.148712 4.564 337.138245 0.279 381.152313 3.107 END IONS BEGIN IONS TITLE=CCMSLIB00010147704 PEPMASS=381.152 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=MCE-DRUG NAME=Trabodenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AQLVRTWKJDTWQQ-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147704 SCANS=17980 69.069931 3.603 133.050842 0.433 136.050049 0.265 136.061981 5.584 148.061966 0.768 149.069778 2.39 150.077682 4.308 151.061844 0.248 178.035568 0.619 178.072693 100.0 204.124969 2.884 246.113144 0.477 246.135452 25.724001 288.146301 0.327 END IONS BEGIN IONS TITLE=CCMSLIB00010147705 PEPMASS=381.152 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=MCE-DRUG NAME=Trabodenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AQLVRTWKJDTWQQ-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147705 SCANS=17981 173.51886 0.414 204.124817 3.337 246.135284 100.0 246.193939 0.679 288.145752 0.528 305.148712 5.57 337.138245 0.341 381.152191 3.791 END IONS BEGIN IONS TITLE=CCMSLIB00010147706 PEPMASS=381.152 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=MCE-DRUG NAME=Trabodenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AQLVRTWKJDTWQQ-SDBHATRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147706 SCANS=17982 173.521591 0.399 204.124466 3.469 217.133011 0.275 246.075073 0.687 246.088348 0.382 246.135162 100.0 246.194321 0.711 288.145874 0.589 305.148712 1.6 381.152985 0.582 END IONS BEGIN IONS TITLE=CCMSLIB00010147707 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=MCE-DRUG NAME=Iptacopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2cc[nH]3)[C@H](c2ccc(C(=O)O)cc2)C1 INCHI=InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 INCHIAUX=RENRQMCACQEWFC-UGKGYDQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147707 SCANS=17983 41.038677 0.065 42.033951 0.09 43.523342 0.206 50.015156 0.186 51.022991 0.761 53.038643 0.265 56.049534 0.08 62.015114 0.126 63.02293 1.222 64.030746 0.171 65.038589 2.091 66.033867 0.108 67.041672 0.228 74.015099 0.254 75.022903 0.423 76.030739 0.311 77.038589 2.147 78.033836 0.419 78.04641 0.516 79.041672 0.129 80.049484 0.404 87.022934 0.166 88.030716 0.176 89.038574 3.53 90.046402 1.748 91.054245 17.929001 91.056801 0.261 92.049477 0.54 93.057304 0.163 95.049164 2.107 96.044395 0.323 98.015076 0.128 100.030708 0.084 101.038612 0.163 102.046425 1.331 103.041695 0.08 103.054253 2.314 104.049507 0.785 104.062111 0.152 105.044754 0.362 105.057343 0.29 110.060074 0.184 113.038551 0.314 114.033745 0.074 114.046394 0.187 115.049454 0.102 115.054268 25.267 115.05632 0.48 115.058968 0.198 116.049522 1.494 116.062096 3.337 117.057358 10.668 117.059471 0.164 117.062164 0.088 117.069885 12.172 117.071976 0.121 117.074753 0.075 118.065132 1.392 119.049171 0.307 126.046402 1.587 127.054291 1.48 128.049545 1.561 128.062088 0.544 129.0448 0.289 129.057373 2.039 129.069916 0.26 130.065201 14.682 130.06749 0.194 130.069641 0.115 131.072968 3.324 134.060135 0.587 140.0495 0.142 141.057373 0.814 142.065231 6.065 142.067642 0.09 143.066437 0.11 143.073044 21.191 143.075424 0.139 143.079666 0.175 144.055786 0.192 144.07103 0.155 144.074112 0.614 144.080795 100.0 144.083313 0.242 144.087341 0.737 144.091263 0.082 144.092346 0.144 144.106995 0.274 145.064865 2.229 145.088684 0.064 146.06012 0.699 146.096451 8.411 149.714249 0.164 149.717041 0.183 155.060471 1.028 158.060013 0.085 159.067978 1.367 160.075836 0.171 162.091415 7.21 172.087143 5.485 173.08429 0.079 173.519135 0.19 173.521927 0.21 173.524078 0.22 174.055878 0.449 174.063141 0.315 174.080154 0.237 174.08255 0.73 174.091522 96.597 174.100327 0.6 174.103058 0.233 174.105545 0.15 174.119797 0.432 174.126938 0.476 174.136841 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010147708 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=MCE-DRUG NAME=Iptacopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2cc[nH]3)[C@H](c2ccc(C(=O)O)cc2)C1 INCHI=InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 INCHIAUX=RENRQMCACQEWFC-UGKGYDQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147708 SCANS=17984 43.523739 0.286 91.054001 0.332 115.05407 0.684 117.069664 1.027 130.065292 0.39 131.072784 1.034 143.072998 1.078 144.080704 55.691002 144.106995 0.454 146.096329 6.405 159.067902 0.462 162.091324 4.151 172.087128 3.502 173.519135 0.314 173.521927 0.348 174.055878 0.743 174.063141 0.522 174.091537 100.0 174.119797 0.715 174.126938 0.788 174.136841 0.293 END IONS BEGIN IONS TITLE=CCMSLIB00010147709 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=MCE-DRUG NAME=Iptacopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2cc[nH]3)[C@H](c2ccc(C(=O)O)cc2)C1 INCHI=InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 INCHIAUX=RENRQMCACQEWFC-UGKGYDQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147709 SCANS=17985 91.054001 0.597 115.05407 1.228 117.069664 1.844 130.065292 0.7 131.072784 1.857 143.072998 1.936 144.080704 100.0 144.106995 0.815 146.096329 11.501 159.067902 0.829 162.091324 7.454 172.087128 6.289 173.522781 0.625 174.091507 60.09 END IONS BEGIN IONS TITLE=CCMSLIB00010147710 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=MCE-DRUG NAME=Iptacopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2cc[nH]3)[C@H](c2ccc(C(=O)O)cc2)C1 INCHI=InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 INCHIAUX=RENRQMCACQEWFC-UGKGYDQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147710 SCANS=17986 43.523788 0.286 144.081299 0.255 173.521027 0.331 174.056046 0.687 174.063248 0.522 174.091553 100.0 174.119934 0.542 174.127106 0.788 174.13681 0.256 END IONS BEGIN IONS TITLE=CCMSLIB00010147711 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=MCE-DRUG NAME=Iptacopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2cc[nH]3)[C@H](c2ccc(C(=O)O)cc2)C1 INCHI=InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 INCHIAUX=RENRQMCACQEWFC-UGKGYDQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147711 SCANS=17987 43.523666 0.204 144.080826 0.762 173.519135 0.316 174.055725 0.747 174.062988 0.34 174.091522 100.0 174.119705 0.719 174.126755 0.725 174.136871 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010147712 PEPMASS=528.186 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=MCE-DRUG NAME=daunorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-VGBVRHCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147712 SCANS=17988 41.038651 4.049 43.017902 24.173 43.054291 5.466 44.049549 7.753 45.033535 8.254 58.065079 5.943 60.044392 5.7 67.054176 6.114 69.033249 6.731 71.049057 9.691 72.044273 13.166 77.038559 2.64 86.059875 44.459 91.054192 6.884 95.048988 7.022 105.033424 8.227 113.059334 20.121 115.054207 6.867 121.028374 6.655 121.064713 19.097 125.059639 6.494 128.025696 4.183 130.041382 2.674 130.085892 49.798 133.028366 4.922 135.044022 25.114 145.064865 2.559 149.709167 2.819 149.714432 17.200001 149.717697 11.101 157.028519 5.052 158.036133 2.975 171.044281 2.571 173.517609 8.586 173.521317 4.843 173.523987 11.486 173.526047 7.548 173.532059 5.25 184.015594 6.872 186.031219 5.89 189.069809 5.201 194.072845 4.684 203.034164 2.708 204.042038 2.713 204.057114 12.119 205.064896 2.963 217.064957 2.636 219.08078 5.741 221.060242 3.192 222.067719 3.221 232.052292 9.857 237.091095 3.524 246.067642 2.417 247.075562 9.958 249.054749 4.65 260.046997 3.512 274.0625 2.337 275.070923 4.082 277.050049 2.852 278.057709 2.638 289.049927 9.864 293.081299 5.47 303.065308 4.111 305.045074 3.182 306.052795 58.692001 321.076111 100.0 363.086365 36.411999 END IONS BEGIN IONS TITLE=CCMSLIB00010147713 PEPMASS=528.186 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=MCE-DRUG NAME=daunorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-VGBVRHCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147713 SCANS=17989 58.065002 5.775 69.033249 6.731 71.048927 6.278 72.044212 13.166 86.059738 44.459 95.04892 7.022 113.059265 20.121 121.064636 11.381 130.085861 49.798 135.044006 15.085 173.517609 8.586 173.532059 5.25 293.081665 5.47 306.053192 50.446999 321.076172 100.0 363.086365 36.411999 END IONS BEGIN IONS TITLE=CCMSLIB00010147714 PEPMASS=528.186 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=MCE-DRUG NAME=daunorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-VGBVRHCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147714 SCANS=17990 58.065002 11.448 69.033379 12.937 71.048927 12.445 72.044212 26.099001 86.059814 88.130997 95.04892 13.919 113.059387 12.606 121.064636 22.559999 135.044006 29.903 173.517609 17.018999 293.081665 10.843 306.053192 100.0 321.076904 91.019997 END IONS BEGIN IONS TITLE=CCMSLIB00010147715 PEPMASS=528.186 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=MCE-DRUG NAME=daunorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-VGBVRHCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147715 SCANS=17991 86.059525 9.037 113.05928 18.063999 130.085876 53.891998 321.07605 100.0 363.086304 41.113998 END IONS BEGIN IONS TITLE=CCMSLIB00010147716 PEPMASS=528.186 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=MCE-DRUG NAME=daunorubicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-VGBVRHCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147716 SCANS=17992 69.033127 6.731 86.059624 14.559 113.059219 20.121 130.085846 49.798 173.532059 5.25 321.075958 100.0 363.086487 26.069 END IONS BEGIN IONS TITLE=CCMSLIB00010147717 PEPMASS=677.244 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=MCE-DRUG NAME=Icariin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-XLRXWWTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147717 SCANS=17993 55.017853 4.532 57.033272 6.863 71.048798 30.811001 77.038544 0.844 79.017746 0.796 85.028015 28.141001 107.012749 4.014 119.049164 0.782 121.028381 1.189 125.059669 0.755 129.054123 13.553 135.044006 17.888 144.057037 1.317 147.064667 2.762 147.080353 0.851 149.713333 2.757 149.715805 8.344 159.080338 2.068 161.059708 1.496 171.080521 1.217 173.517349 3.15 173.521408 2.27 173.523804 4.849 173.526688 1.87 183.028885 1.117 185.059647 1.035 187.075424 10.936 211.075577 0.983 215.070465 2.316 239.070297 0.954 242.057632 0.764 243.065338 5.038 270.052399 2.274 298.047211 1.048 313.070923 100.0 369.133087 44.945 531.185303 14.359 END IONS BEGIN IONS TITLE=CCMSLIB00010147718 PEPMASS=677.244 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=MCE-DRUG NAME=Icariin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-XLRXWWTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147718 SCANS=17994 57.033199 6.863 71.048721 30.811001 85.027962 28.141001 129.054123 13.553 135.043762 4.133 147.064667 2.762 173.517349 3.15 173.522598 4.249 187.075363 2.461 313.071014 100.0 369.133148 44.945 531.185303 14.359 END IONS BEGIN IONS TITLE=CCMSLIB00010147719 PEPMASS=677.244 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=MCE-DRUG NAME=Icariin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-XLRXWWTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147719 SCANS=17995 57.033215 6.863 71.048729 30.811001 85.027969 24.231001 135.043762 4.133 173.517349 3.15 187.075363 2.461 313.071045 100.0 369.132843 3.043 END IONS BEGIN IONS TITLE=CCMSLIB00010147720 PEPMASS=677.244 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=MCE-DRUG NAME=Icariin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-XLRXWWTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147720 SCANS=17996 71.048698 44.508999 85.027924 85.307999 129.054108 57.459 147.064667 11.709 173.521744 17.754999 313.07016 13.427 369.133148 100.0 531.185181 60.880001 END IONS BEGIN IONS TITLE=CCMSLIB00010147721 PEPMASS=677.244 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=MCE-DRUG NAME=Icariin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-XLRXWWTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147721 SCANS=17997 57.033169 7.054 71.048721 41.162998 85.027985 62.611 129.054138 30.087999 173.523438 9.453 369.133148 100.0 531.185608 14.584 END IONS BEGIN IONS TITLE=CCMSLIB00010147722 PEPMASS=228.098 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=MCE-DRUG NAME=Torcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHIAUX=CKTSBUTUHBMZGZ-CHKWXVPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147722 SCANS=17998 40.018269 6.53 41.038555 0.333 42.033909 6.471 43.017834 0.227 43.029152 0.928 43.054214 0.319 44.013168 0.55 45.033451 0.862 46.99498 0.072 52.018223 12.848 52.020519 0.052 53.038483 0.195 57.033405 0.148 61.01038 0.095 62.01828 0.125 67.029068 8.745 67.031204 0.103 68.013077 7.077 68.015259 0.078 69.008347 0.35 69.033356 0.331 69.044701 11.479 69.046906 0.11 70.02877 0.043 71.023979 0.663 71.049011 0.239 73.028259 0.504 81.033386 0.118 85.039665 0.069 94.039993 6.162 94.042686 0.066 95.020355 0.121 95.023979 39.189999 95.026878 0.485 95.029945 0.081 99.043861 0.243 112.032127 0.228 112.041115 0.091 112.045921 0.518 112.050484 100.0 112.053642 0.844 112.057625 0.826 112.060326 0.104 112.064583 0.571 112.068527 0.403 112.073837 0.172 112.078934 0.108 113.034622 0.045 117.054535 1.011 149.720047 0.085 150.950974 0.134 162.951553 0.118 173.522766 0.069 192.962418 0.105 228.233032 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010147723 PEPMASS=228.098 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=MCE-DRUG NAME=Torcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHIAUX=CKTSBUTUHBMZGZ-CHKWXVPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147723 SCANS=17999 40.018166 0.387 41.038536 0.68 42.033775 1.1 43.017811 0.463 43.054176 0.65 45.033417 1.758 46.99498 0.147 52.018066 1.376 53.038448 0.398 57.033371 0.302 61.01038 0.193 62.01828 0.254 67.028885 1.197 68.012886 1.13 69.03331 0.676 69.044525 4.897 71.023781 0.177 71.048935 0.487 73.028214 1.028 81.03334 0.24 94.039803 1.924 95.023781 13.284 95.030174 0.165 99.043816 0.495 112.032005 0.466 112.040306 0.186 112.050369 100.0 112.057999 1.684 112.064499 1.165 112.06842 0.823 112.073837 0.352 112.078934 0.22 117.054535 2.061 149.720047 0.173 150.950974 0.272 162.951553 0.24 173.522766 0.14 192.962418 0.215 228.233032 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010147724 PEPMASS=228.098 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=MCE-DRUG NAME=Torcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHIAUX=CKTSBUTUHBMZGZ-CHKWXVPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147724 SCANS=18000 40.018166 0.731 41.038536 1.285 42.033775 2.079 43.017811 0.876 43.054176 1.229 45.033417 3.324 46.99498 0.279 52.018066 2.601 53.038448 0.752 57.033371 0.572 61.01038 0.365 62.018291 0.48 67.028885 2.264 68.012886 2.137 69.03331 1.277 69.044525 9.259 71.023781 0.335 71.048882 0.921 73.028214 1.943 81.03334 0.454 94.039803 3.637 95.023773 25.114 95.030174 0.312 99.043785 0.407 112.032005 0.418 112.040306 0.351 112.050346 100.0 112.058174 1.828 112.064484 1.006 112.068405 0.864 112.073814 0.342 END IONS BEGIN IONS TITLE=CCMSLIB00010147725 PEPMASS=228.098 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=MCE-DRUG NAME=Torcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHIAUX=CKTSBUTUHBMZGZ-CHKWXVPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147725 SCANS=18001 99.043678 0.242 112.031876 0.413 112.050323 100.0 112.057953 1.684 112.064514 1.165 112.068207 0.823 112.073853 0.352 112.078949 0.22 117.054497 1.777 150.95079 0.272 162.951614 0.24 173.522766 0.14 228.232666 0.172 END IONS BEGIN IONS TITLE=CCMSLIB00010147726 PEPMASS=228.098 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=MCE-DRUG NAME=Torcitabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHIAUX=CKTSBUTUHBMZGZ-CHKWXVPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147726 SCANS=18002 62.018265 0.231 71.049072 0.185 73.028236 0.199 95.023972 0.31 99.043892 0.514 112.032127 0.483 112.050423 100.0 112.057945 1.686 112.064484 0.993 112.068649 0.846 112.073837 0.344 112.078911 0.193 117.054565 2.139 149.720047 0.18 150.951187 0.226 162.951492 0.221 192.962418 0.223 228.233444 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010147727 PEPMASS=233.128 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=MCE-DRUG NAME=Melatonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(C)=O 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=3 SPECTRUMID=CCMSLIB00010147727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147727 SCANS=18003 43.017929 1.591 43.522446 0.211 46.99509 0.31 50.015102 0.101 51.022972 0.912 51.939991 0.128 52.0308 0.326 53.038612 0.378 54.033836 0.114 56.049526 0.075 57.934822 0.31 59.930248 2.413 61.010677 0.769 62.018429 0.911 63.02293 0.249 63.026154 0.208 63.997917 0.313 65.038589 0.435 74.930977 0.182 74.937508 0.141 75.022881 0.144 76.030739 0.135 76.927933 0.992 76.932953 1.168 77.038544 4.238 77.940765 0.126 78.033783 0.492 78.042007 0.087 78.046387 2.296 79.021019 1.411 79.041634 0.245 79.054352 0.088 80.049454 0.147 86.059753 0.359 88.030754 0.078 89.038567 0.695 89.940788 0.082 90.046402 0.687 91.041725 0.073 91.054268 1.749 92.04953 0.21 94.94342 0.114 95.049118 4.944 96.04435 0.506 96.052483 0.073 102.033798 0.123 102.046387 0.524 103.041656 0.068 103.054199 6.064 104.049454 1.259 104.05761 0.106 104.062057 1.505 104.910172 0.478 105.033508 0.336 105.044708 0.808 105.057327 2.719 106.041428 0.083 106.925819 0.731 107.049179 0.126 108.044624 0.244 108.057053 0.183 113.038467 0.093 114.046463 0.103 115.04171 0.098 115.054283 5.254 116.049515 0.72 116.062096 0.969 117.057365 1.875 117.069946 1.479 118.065163 0.302 119.085564 0.106 120.044449 0.068 121.064804 0.17 121.912941 0.205 124.936348 0.6 127.054298 0.105 128.049469 0.418 128.062073 0.139 129.057343 0.164 129.069977 0.175 130.05899 0.151 130.065155 44.238998 130.067535 0.128 130.07074 0.38 130.075912 0.097 131.049179 0.844 131.068726 0.374 131.072983 22.594 131.075333 0.158 131.07872 0.174 132.044464 0.766 132.056992 0.642 133.052277 0.304 134.060135 0.175 135.080566 0.07 136.936493 0.087 137.047195 0.082 139.92363 0.668 140.049561 0.261 141.057343 0.372 142.065262 1.975 143.066544 0.096 143.073059 16.198999 144.04451 0.178 144.080887 2.148 145.064926 0.443 146.060135 0.165 146.096512 0.216 147.067993 0.377 147.080658 0.724 149.713913 0.149 149.716293 0.315 149.720032 0.158 150.950836 0.27 152.061844 0.07 152.951187 0.174 154.065125 0.391 154.941833 0.291 154.946869 1.717 155.060379 0.171 155.072968 0.324 156.011215 0.34 158.06012 1.724 159.00679 0.429 159.060089 0.243 159.063904 0.128 159.067947 35.791 159.075668 0.155 160.07579 0.478 163.959503 0.257 167.072922 0.105 170.096619 0.115 172.075668 0.108 172.952637 0.128 172.95517 0.411 173.022522 0.289 173.083801 0.703 173.524017 0.152 173.525955 0.226 174.055984 0.279 174.074829 0.119 174.082596 0.606 174.091492 100.0 174.098373 0.156 174.100449 0.668 174.102982 0.292 174.105652 0.125 174.120056 0.159 174.126801 0.308 183.068069 0.335 186.055115 0.248 187.148071 0.361 188.107239 0.115 190.96283 0.234 191.118134 0.325 191.954391 0.293 198.091507 0.595 200.999924 0.23 201.078781 0.086 209.965027 0.529 215.118317 0.073 215.143509 0.168 216.095749 0.069 216.102234 6.277 233.128815 1.724 END IONS BEGIN IONS TITLE=CCMSLIB00010147728 PEPMASS=233.128 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=MCE-DRUG NAME=Melatonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(C)=O 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=3 SPECTRUMID=CCMSLIB00010147728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147728 SCANS=18004 43.018005 0.94 46.995121 0.827 57.934864 0.495 59.930378 0.727 61.01067 2.053 62.018406 2.43 63.026058 0.555 63.997917 0.835 65.038628 1.16 74.931076 0.486 76.927925 1.555 76.933083 0.521 79.021004 3.764 86.059753 0.959 91.054321 1.493 92.04953 0.56 105.057693 0.432 108.044624 0.652 115.054329 3.669 117.057663 0.497 117.069984 1.993 124.936317 0.863 130.065292 8.924 131.073059 22.361 132.0569 0.806 139.923828 1.137 142.065384 1.919 143.073135 16.249001 144.080933 2.017 145.065231 0.503 147.067932 0.507 147.081116 0.625 149.720032 0.422 150.950836 0.722 152.951187 0.465 154.946747 4.233 156.011215 0.907 158.060211 1.728 159.00679 1.144 159.068069 34.903 160.075638 0.579 163.959503 0.684 172.95517 1.097 173.022461 0.77 173.084045 0.687 173.526581 0.603 174.055984 0.745 174.091431 100.0 174.120056 0.425 174.126801 0.821 187.148071 0.963 190.96283 0.624 191.118134 0.866 191.954391 0.781 200.999924 0.614 209.965027 1.41 216.102341 5.835 233.128815 4.599 END IONS BEGIN IONS TITLE=CCMSLIB00010147729 PEPMASS=233.128 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=MCE-DRUG NAME=Melatonin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(C)=O 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=3 SPECTRUMID=CCMSLIB00010147729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147729 SCANS=18005 61.010365 0.525 62.018219 1.388 63.026047 0.498 79.020927 2.579 86.059807 0.993 149.720032 0.437 150.951172 0.432 154.946869 2.894 156.011307 0.665 159.067947 1.114 163.959503 0.709 172.955978 1.137 173.022507 0.797 173.526581 0.625 174.055984 0.772 174.091537 100.0 174.120056 0.44 174.126968 0.793 187.148071 0.685 190.96283 0.646 201.00029 0.447 209.965408 0.512 216.102554 4.667 233.129105 0.852 END IONS BEGIN IONS TITLE=CCMSLIB00010147730 PEPMASS=233.128 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=MCE-DRUG NAME=Melatonin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(C)=O 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=3 SPECTRUMID=CCMSLIB00010147730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147730 SCANS=18006 43.018005 2.694 46.995121 2.37 57.934864 1.417 59.930378 2.082 61.010746 5.881 62.018562 6.961 63.997917 2.392 65.038628 3.324 74.931076 1.393 76.927925 4.455 76.933083 1.492 79.021278 5.09 91.054321 4.277 92.04953 1.604 105.057693 1.238 108.044624 1.867 115.054329 10.513 117.057663 1.423 117.069984 5.711 124.936317 2.472 130.065292 25.569 131.073059 64.066002 132.0569 2.309 139.923828 3.257 142.065384 5.497 143.073135 46.556 144.080933 5.778 145.065231 1.44 147.067932 1.453 147.081116 1.792 158.060211 4.951 159.00679 3.277 159.068069 100.0 160.075638 1.659 173.084045 1.967 174.091751 29.979 END IONS BEGIN IONS TITLE=CCMSLIB00010147731 PEPMASS=233.128 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=MCE-DRUG NAME=Melatonin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(C)=O 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=3 SPECTRUMID=CCMSLIB00010147731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147731 SCANS=18007 62.018291 1.106 63.026066 0.555 79.02092 3.764 86.059685 0.817 150.950653 0.722 152.951187 0.465 154.946655 4.233 156.011154 0.907 159.067932 0.415 172.954346 1.075 173.0224 0.432 174.091309 100.0 174.126648 0.821 187.148071 0.963 191.118134 0.866 191.954391 0.781 200.999664 0.614 209.96489 1.41 216.102188 5.835 233.128769 4.599 END IONS BEGIN IONS TITLE=CCMSLIB00010147732 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147732 SCANS=18008 41.038651 9.078 42.033897 27.142 43.029137 0.56 44.049541 33.909 44.979424 0.334 46.995071 0.817 51.022976 0.23 52.018204 0.149 53.038635 0.143 54.033829 12.57 55.029106 2.075 57.044724 26.045 58.982456 0.34 58.995033 0.765 59.99025 1.703 60.002853 0.845 61.010632 49.790001 68.024292 7.01 68.049454 3.147 69.044678 0.161 74.00589 15.609 76.021523 0.292 78.03714 2.102 82.039925 25.576 82.042313 0.412 83.060318 0.53 86.005867 0.139 95.054756 0.221 95.060318 97.695 95.06337 1.174 95.066719 1.443 95.07119 0.952 95.07431 0.76 99.06649 57.384998 99.069511 0.743 100.086899 0.298 103.032402 7.025 116.027718 0.141 117.048065 100.0 117.051895 0.853 117.055428 0.605 128.02771 1.6 131.03862 0.233 132.059097 0.745 149.7164 0.416 155.063766 0.412 159.03891 0.384 159.05423 0.309 159.070023 66.903 159.077682 0.189 159.100739 0.505 170.91806 0.331 172.090622 2.89 173.527115 0.291 174.910538 0.448 188.928162 0.262 192.921936 0.389 192.962372 0.513 211.101746 2.616 253.123306 8.233 END IONS BEGIN IONS TITLE=CCMSLIB00010147733 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147733 SCANS=18009 41.038593 0.853 42.033806 2.494 44.049431 4.591 54.033733 6.608 57.044613 11.046 61.010521 11.436 68.024178 1.563 68.049362 0.747 74.005745 0.367 78.037025 1.112 82.03981 11.672 83.060257 0.472 95.060234 100.0 95.066666 1.807 95.07119 1.193 95.07431 0.952 99.066368 17.464001 103.032303 2.767 117.048027 55.896 117.055878 0.758 128.027725 1.799 132.059097 0.437 155.063766 0.515 159.03891 0.481 159.05423 0.387 159.070038 83.785004 159.100739 0.633 170.91806 0.415 172.090622 3.619 173.527115 0.365 174.910538 0.561 188.928162 0.328 192.921936 0.487 192.962372 0.643 211.101746 3.276 253.123306 10.31 END IONS BEGIN IONS TITLE=CCMSLIB00010147734 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147734 SCANS=18010 41.038593 0.853 42.033806 2.494 44.049431 4.591 54.033733 6.608 57.044605 11.046 61.010513 11.436 68.024178 1.563 68.049362 0.747 74.005745 0.367 82.03981 11.672 83.060257 0.472 95.060226 100.0 95.066795 1.807 95.071213 1.193 95.074341 0.952 99.066368 17.464001 103.032211 1.219 117.048004 24.983999 128.027679 1.024 159.070068 1.872 END IONS BEGIN IONS TITLE=CCMSLIB00010147735 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147735 SCANS=18011 57.044586 3.278 61.010578 1.771 78.037025 1.511 82.039772 1.904 95.060181 100.0 95.066734 1.996 95.071159 1.409 95.074265 0.932 99.06633 16.834 103.032272 3.76 117.047966 75.953003 117.056183 1.0 128.027634 2.445 132.059097 0.594 159.03891 0.654 159.070038 88.181999 159.100754 0.608 172.09082 1.619 174.910355 0.651 188.928162 0.445 192.922241 0.528 211.102112 0.47 253.123779 0.815 END IONS BEGIN IONS TITLE=CCMSLIB00010147736 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147736 SCANS=18012 57.044884 0.56 95.060356 47.577 95.06617 0.787 99.06649 3.667 103.03241 2.321 117.048111 65.883003 117.05558 0.905 128.027893 1.378 155.063766 0.615 159.05423 0.462 159.070023 100.0 159.100723 0.755 170.91806 0.495 172.090561 4.319 173.527115 0.436 174.910706 0.67 192.921692 0.581 192.962372 0.767 211.1017 3.91 253.123276 12.305 END IONS BEGIN IONS TITLE=CCMSLIB00010147737 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147737 SCANS=18013 41.038593 0.853 42.033806 2.494 44.049438 4.591 54.033741 6.608 57.044617 11.046 61.010525 11.436 68.024178 1.563 68.049362 0.747 74.005745 0.367 82.039825 11.672 83.060257 0.472 95.060242 100.0 95.066818 1.807 95.071213 1.193 95.074341 0.952 99.066383 17.464001 103.032211 1.219 117.048019 24.983999 128.027679 1.024 159.070068 1.872 END IONS BEGIN IONS TITLE=CCMSLIB00010147738 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147738 SCANS=18014 57.044594 3.278 61.010567 1.771 78.037025 1.511 82.039772 1.904 95.060188 100.0 95.066734 1.996 95.071159 1.409 95.074265 0.932 99.066338 16.834 103.03231 3.76 117.047974 75.953003 117.056183 1.0 128.027634 2.445 132.059097 0.594 159.03891 0.654 159.070053 88.181999 159.100754 0.608 172.09082 1.619 174.910355 0.651 188.928162 0.445 192.922241 0.528 211.102112 0.47 253.123779 0.815 END IONS BEGIN IONS TITLE=CCMSLIB00010147739 PEPMASS=253.123 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=MCE-DRUG NAME=cimetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147739 SCANS=18015 57.044884 0.56 95.060417 47.577 95.06617 0.787 99.066559 3.667 103.032524 2.321 117.048164 65.883003 117.05558 0.905 128.027893 1.378 155.063766 0.615 159.070053 100.0 159.100723 0.755 170.91806 0.495 172.090561 4.319 173.527115 0.436 174.910706 0.67 192.921692 0.581 192.962311 0.767 211.101639 3.91 253.12323 12.305 END IONS BEGIN IONS TITLE=CCMSLIB00010147744 PEPMASS=431.243 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=MCE-DRUG NAME=budesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 INCHIAUX=VOVIALXJUBGFJZ-KWVAZRHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147744 SCANS=18020 65.038589 4.762 77.03862 4.039 78.04641 4.565 79.054031 7.494 81.069763 13.003 91.054115 20.482 93.069771 8.876 95.049042 8.616 102.04641 4.253 103.054245 5.063 104.061981 5.23 105.069847 15.914 107.049156 7.382 107.085548 9.588 109.064651 7.246 115.054184 14.648 117.069855 5.063 119.085464 19.618 121.064728 44.849998 126.046326 7.769 128.062027 7.399 129.069748 11.785 130.077759 6.043 131.049164 10.47 131.08548 8.931 132.057022 19.253 133.065033 7.405 135.080399 12.332 139.05426 3.215 143.085464 8.722 145.065002 13.943 145.101196 9.982 147.080475 100.0 149.716217 25.215 149.719025 14.432 150.046448 13.864 151.054382 5.28 152.062073 41.317001 153.069901 3.97 155.085373 6.821 157.064758 10.38 158.072723 25.444 159.080551 19.493999 163.054291 9.894 163.075531 7.875 169.064865 3.817 171.080658 40.296001 173.096329 71.037003 173.522095 11.27 173.524673 11.577 173.526794 3.817 176.06221 21.702 177.069885 5.355 178.077866 31.336 179.085617 5.245 181.064926 4.973 185.096512 9.095 196.088058 6.696 197.095932 10.347 202.077759 7.769 209.096542 8.803 210.104294 6.925 211.112122 18.167999 222.103912 7.172 223.112823 8.411 225.127823 25.297001 226.078018 10.906 226.135864 9.837 227.0858 4.727 227.14357 33.362999 228.093536 5.28 229.101547 3.773 231.080902 4.334 235.11264 7.069 237.128433 11.556 241.160629 6.663 248.119644 3.085 263.14389 13.506 265.159393 10.915 277.160248 14.825 295.17041 11.742 305.154572 19.037001 323.165466 33.317001 325.181152 9.267 341.175201 7.466 413.233765 24.753 END IONS BEGIN IONS TITLE=CCMSLIB00010147745 PEPMASS=431.243 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=MCE-DRUG NAME=budesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 INCHIAUX=VOVIALXJUBGFJZ-KWVAZRHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147745 SCANS=18021 79.054031 7.494 81.069725 13.003 91.053925 14.426 93.069771 8.876 95.04895 7.983 105.069855 15.914 107.085548 9.588 109.064651 7.246 119.085419 19.618 121.06472 44.849998 129.069611 8.396 131.08548 8.931 132.057098 7.732 133.065033 7.405 135.080399 12.332 143.085464 8.722 145.065094 13.943 145.101181 9.982 147.080475 100.0 149.719025 14.432 155.085434 6.821 158.072784 16.657 159.080612 19.493999 163.075531 7.875 171.080688 40.296001 173.096375 55.768002 173.522064 11.27 185.096588 9.095 196.088058 6.696 197.095932 10.347 209.096542 8.803 210.104294 6.925 211.112228 18.167999 222.103912 7.172 223.112823 8.411 225.127823 25.297001 226.136078 9.837 227.143921 19.805 235.11264 7.069 237.128433 11.556 241.160629 6.663 263.14389 13.506 265.159393 10.915 277.160248 14.825 295.17041 11.742 305.154572 19.037001 323.165466 33.317001 325.181152 9.267 341.175201 7.466 413.233765 24.753 END IONS BEGIN IONS TITLE=CCMSLIB00010147746 PEPMASS=431.243 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=MCE-DRUG NAME=budesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 INCHIAUX=VOVIALXJUBGFJZ-KWVAZRHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147746 SCANS=18022 119.085457 16.514 121.064713 17.549 135.08046 14.494 147.08046 100.0 149.719025 24.363001 163.075531 13.293 171.080887 33.307999 173.096405 66.043999 223.113266 14.198 225.127808 42.703999 226.135712 16.606001 227.143921 33.432999 237.128433 19.507999 241.160629 11.248 263.143616 22.799999 265.159393 18.424999 277.160156 25.027 295.170166 19.820999 305.154755 32.134998 323.16568 43.449001 413.233948 33.584999 END IONS BEGIN IONS TITLE=CCMSLIB00010147747 PEPMASS=431.243 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=MCE-DRUG NAME=budesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 INCHIAUX=VOVIALXJUBGFJZ-KWVAZRHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147747 SCANS=18023 79.054031 7.494 81.069725 13.003 91.053925 14.426 93.069771 8.876 95.04895 7.983 105.069855 15.914 107.085548 9.588 109.064651 7.246 119.085403 19.618 121.06472 44.849998 129.069611 8.396 131.08548 8.931 132.057098 7.732 133.065033 7.405 135.080368 12.332 143.085464 8.722 145.065094 13.943 145.101181 9.982 147.080475 100.0 155.085434 6.821 158.072784 16.657 159.080612 19.493999 171.080597 40.296001 173.096359 55.768002 185.096588 9.095 196.088058 6.696 197.095932 10.347 209.096542 8.803 210.104294 6.925 211.112228 18.167999 222.103912 7.172 223.112259 6.665 225.127686 10.116 226.136536 7.892 235.11264 7.069 END IONS BEGIN IONS TITLE=CCMSLIB00010147748 PEPMASS=431.243 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=MCE-DRUG NAME=budesonide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 INCHIAUX=VOVIALXJUBGFJZ-KWVAZRHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147748 SCANS=18024 147.08049 100.0 171.080658 35.251999 173.096375 72.507004 173.522064 27.171 225.12793 33.716999 227.143906 37.061001 263.144196 30.143999 277.160339 27.216 295.170746 19.580999 305.154297 34.074001 323.165314 80.325996 325.181152 22.341999 341.175201 18.000999 413.233643 59.678001 END IONS BEGIN IONS TITLE=CCMSLIB00010147749 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147749 SCANS=18025 51.023006 2.445 52.018181 2.165 55.017853 2.111 63.022884 1.495 65.038582 3.96 66.03376 7.949 67.054153 8.449 68.049324 42.806999 70.064857 3.668 74.015083 3.069 75.022858 1.647 76.030655 2.027 77.038551 5.506 78.046371 2.797 79.054153 6.463 80.049408 10.716 81.069771 2.59 82.065002 3.486 86.05983 20.476999 89.038528 2.806 91.054161 17.443001 93.044693 2.771 93.069717 6.693 94.06501 4.179 95.049095 5.737 96.04422 3.213 96.08078 1.711 98.015053 3.335 99.022827 1.614 102.046394 1.309 103.054192 4.195 104.062027 2.027 105.069847 16.461 106.065033 3.675 108.080734 1.537 111.055183 30.684999 113.070831 6.386 115.054192 16.351999 116.062004 1.818 117.069817 17.33 118.065048 1.655 119.085464 6.355 120.080666 2.888 121.039642 1.48 122.015045 4.429 123.022987 2.279 128.062042 3.313 129.069855 5.724 130.06546 2.532 130.077682 9.381 131.085739 2.424 133.100784 2.438 134.096298 4.161 138.066132 13.157 139.050217 24.274 139.054169 1.77 143.085358 3.465 144.080887 2.195 145.064865 2.541 145.101181 76.197998 146.096695 2.527 148.112228 1.297 149.038651 1.66 149.703918 1.932 149.70723 3.109 149.712143 3.109 149.715897 7.137 149.719177 3.045 149.722305 6.665 149.725342 2.47 150.046417 24.216999 150.066284 3.813 151.054214 11.903 152.062042 6.184 153.069901 2.167 154.065048 3.516 160.112122 7.237 162.127762 36.450001 163.054306 1.769 164.081787 1.561 165.070007 1.899 166.065353 1.452 167.073029 3.413 169.064896 23.52 170.096085 2.797 172.112411 6.395 173.096161 8.316 173.519302 6.521 173.521362 2.726 173.524078 8.138 173.526031 9.229 173.53093 5.168 177.057526 8.762 178.065247 19.9 179.060486 7.003 187.122131 2.987 188.106857 3.55 190.122757 11.644 196.075851 100.0 196.08638 1.268 201.03392 2.608 212.143646 4.316 216.12616 8.377 218.117096 2.554 229.17041 4.515 230.129272 8.201 256.144806 8.942 257.165009 27.181 258.160492 10.595 264.149567 1.584 282.161194 5.581 285.160461 24.562 299.187408 4.64 311.145691 3.232 321.127869 6.442 355.177856 2.627 406.181549 9.964 422.220917 7.781 450.2146 3.586 458.185822 2.684 543.239563 7.004 571.23291 3.462 END IONS BEGIN IONS TITLE=CCMSLIB00010147750 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147750 SCANS=18026 66.033684 7.227 67.054031 13.02 68.049286 100.0 70.064857 8.568 79.054047 13.257 80.049294 15.771 81.069702 6.05 82.064919 8.142 86.05983 47.834999 91.05407 34.970001 93.069656 15.636 94.064896 9.761 95.048988 5.868 96.044106 7.507 105.069847 17.799 106.064865 8.336 111.055107 71.682999 113.070831 14.919 117.069756 28.097 119.085426 14.846 120.080482 6.747 129.06987 5.695 130.065704 5.916 131.085739 5.664 133.100784 5.696 134.096161 9.721 138.066132 30.735001 139.050217 56.705002 143.085281 8.094 145.101166 79.691002 146.096695 5.903 149.70723 7.262 149.722305 15.57 150.066284 8.907 160.112137 16.906 162.127747 56.544998 170.09584 6.534 172.112411 14.939 173.096161 19.426001 173.519302 15.234 173.526337 21.559999 173.53093 12.072 187.122131 6.978 188.106857 8.293 190.122772 27.201 196.076004 71.625 201.03392 6.092 212.143661 10.083 216.12616 19.57 218.117096 5.967 229.170914 8.194 230.129272 19.157 256.145294 10.895 257.165192 32.720001 258.16098 14.443 282.161194 13.039 285.16095 49.714001 299.187408 10.839 311.145691 7.549 321.127869 15.048 355.177856 6.136 406.181549 23.277 422.220917 18.177 450.2146 8.377 458.185822 6.27 543.239563 16.361 571.23291 8.087 END IONS BEGIN IONS TITLE=CCMSLIB00010147751 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147751 SCANS=18027 66.033684 7.227 67.054031 13.02 68.049278 100.0 70.064857 8.568 79.054047 13.257 80.049294 15.771 81.069702 6.05 82.064919 8.142 86.059853 40.827999 91.05407 34.970001 93.069656 15.636 94.064896 9.761 95.048988 5.868 96.044106 7.507 105.069847 17.799 106.064865 8.336 111.055107 71.682999 117.069756 28.097 119.085426 14.846 120.080482 6.747 129.06987 5.695 130.065704 5.916 131.085739 5.664 133.100784 5.696 134.096161 9.721 138.066147 17.424 139.050171 56.705002 143.085281 8.094 145.101196 79.691002 146.096695 5.903 150.066254 8.907 160.112213 16.906 162.127747 56.544998 170.09584 6.534 172.112595 14.939 173.09613 12.904 173.525467 21.559999 173.530502 12.072 187.122131 6.978 188.10672 8.293 196.076004 71.625 212.143112 10.083 229.170837 6.277 END IONS BEGIN IONS TITLE=CCMSLIB00010147752 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147752 SCANS=18028 68.049301 54.426998 86.059814 61.57 113.070831 19.202999 138.066132 39.560001 139.050537 9.651 145.10112 100.0 150.06633 7.985 160.111923 7.733 162.127731 40.509998 172.112045 9.711 173.096176 25.004 173.518341 19.084999 173.531372 14.933 188.10701 9.266 190.122772 35.012001 196.075943 90.209999 201.03392 7.842 212.144562 7.771 216.12616 25.188999 218.117096 7.681 229.170959 10.547 230.129272 24.658001 256.145294 14.023 257.165192 42.115002 258.161163 18.59 282.161194 16.782 285.160919 63.987999 299.187408 13.951 311.145691 9.717 321.127991 19.368999 355.177856 7.898 406.181396 29.961 422.221497 23.396999 458.185822 8.071 END IONS BEGIN IONS TITLE=CCMSLIB00010147753 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147753 SCANS=18029 86.059784 26.243 145.101166 19.822001 149.70723 19.247 149.722305 41.266998 173.520248 40.375999 173.52742 45.681999 196.07608 100.0 258.160675 23.163 285.161133 33.757999 321.127563 16.364 406.181763 38.708 422.220306 47.875999 450.2146 22.202999 543.239563 43.362999 571.23291 21.434 END IONS BEGIN IONS TITLE=CCMSLIB00010147754 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147754 SCANS=18030 66.033684 7.227 67.054031 13.02 68.04924 100.0 70.064857 8.568 79.054024 13.257 80.04921 15.771 81.069702 6.05 82.064919 8.142 86.059837 40.827999 91.054047 34.970001 93.069603 15.636 94.064896 9.761 95.048988 5.868 96.044106 7.507 105.069778 17.799 106.064865 8.336 111.055084 71.682999 117.069717 28.097 119.085464 14.846 120.080482 6.747 129.06987 5.695 130.065704 5.916 131.085739 5.664 133.100784 5.696 134.096161 9.721 138.066132 17.424 139.050095 56.705002 143.085281 8.094 145.101089 79.691002 146.096695 5.903 150.066254 8.907 160.112137 16.906 162.127777 56.544998 170.09584 6.534 172.112534 14.939 173.095978 12.904 173.525467 21.559999 187.122131 6.978 188.10672 8.293 196.075836 71.625 212.143341 10.083 229.170837 6.277 END IONS BEGIN IONS TITLE=CCMSLIB00010147755 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147755 SCANS=18031 68.049271 54.426998 86.05983 61.57 113.070831 19.202999 138.066116 39.560001 139.050537 9.651 145.101105 100.0 150.06633 7.985 160.111923 7.733 162.127777 40.509998 172.112045 9.711 173.096146 25.004 173.518341 19.084999 188.10701 9.266 190.122726 35.012001 196.075958 90.209999 201.03392 7.842 212.144562 7.771 216.1259 25.188999 218.117096 7.681 229.170959 10.547 230.12915 24.658001 256.145294 14.023 257.165222 42.115002 258.161163 18.59 282.161194 16.782 285.160767 63.987999 299.187408 13.951 311.145691 9.717 321.127991 19.368999 355.177856 7.898 406.181702 29.961 422.221954 23.396999 458.185822 8.071 END IONS BEGIN IONS TITLE=CCMSLIB00010147756 PEPMASS=766.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Paritaprevir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 INCHI=InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 INCHIAUX=UAUIUKWPKRJZJV-QPLHLKROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147756 SCANS=18032 86.059784 26.243 145.101166 19.822001 173.520248 40.375999 196.076111 100.0 258.160675 23.163 285.161133 33.757999 321.127563 16.364 406.181763 38.708 422.220886 47.875999 450.2146 22.202999 543.239563 43.362999 571.23291 21.434 END IONS BEGIN IONS TITLE=CCMSLIB00010147757 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147757 SCANS=18033 41.038677 0.68 42.033909 0.105 43.017963 5.42 50.015156 0.343 51.022984 8.845 53.002232 0.117 53.038631 1.035 55.017891 2.19 63.022949 0.149 63.763851 0.183 63.767963 0.239 65.002197 0.134 65.038582 0.182 67.017868 13.534 67.021255 0.184 68.997124 11.773 69.000648 0.168 69.033478 6.018 74.015106 0.397 75.022919 4.353 76.030762 0.207 77.038589 2.529 78.04644 0.295 79.017838 0.72 81.033539 0.743 83.012764 1.126 85.028427 0.249 86.015213 0.088 87.022942 0.163 89.038589 0.142 91.017899 0.802 91.05426 0.266 92.997124 0.259 94.064713 0.152 95.049156 12.06 97.02845 1.816 98.015121 0.461 99.022949 0.224 100.030754 0.107 101.038597 0.588 102.046448 0.621 103.054253 19.280001 103.057297 0.208 103.060677 0.237 105.033546 6.076 105.044762 1.696 107.012825 0.284 109.028511 0.248 110.015121 0.075 111.007744 0.88 111.022926 0.076 115.054321 0.661 119.049194 0.496 122.015129 0.407 123.022957 0.184 124.030746 0.093 125.023376 0.83 125.03862 0.108 126.046432 1.093 127.039093 0.395 127.054245 0.16 128.062149 0.798 129.018417 0.975 129.033585 10.931 129.044754 0.502 129.070053 0.468 131.049683 0.153 135.007675 0.09 139.054367 0.728 141.070007 0.536 143.034073 0.25 145.064926 0.184 147.044189 4.676 147.0578 0.145 149.038681 0.099 149.709579 0.167 149.715408 0.225 149.71846 0.2 149.725296 0.146 150.046494 1.697 151.054337 0.234 152.062149 9.078 153.008865 0.123 153.010941 0.3 153.014496 0.078 153.018326 43.858002 153.025589 0.332 153.033417 0.093 153.04715 0.194 153.069962 3.297 155.060471 0.124 157.06485 0.247 163.054306 0.192 165.07048 0.151 167.049622 0.226 169.065048 0.429 171.029083 2.827 171.044662 0.811 173.522659 0.195 173.525635 0.181 176.95047 0.254 181.06517 1.471 186.067993 0.482 187.075684 0.949 199.075577 0.214 209.060165 2.387 213.055191 0.813 227.07132 0.184 231.065659 0.336 237.054932 0.462 255.002396 0.635 255.015213 0.522 255.065414 100.0 255.114288 0.522 255.128433 0.644 255.146927 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010147758 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147758 SCANS=18034 43.017975 5.42 51.023109 0.159 53.038681 0.246 55.017933 0.315 63.763851 0.183 63.767963 0.239 67.017876 13.534 67.021255 0.184 68.997139 11.773 69.000648 0.168 69.033501 0.725 77.038651 0.715 79.017792 0.217 81.033569 0.743 83.012741 0.398 85.028458 0.249 91.017899 0.802 91.054359 0.191 94.064713 0.152 95.049232 1.954 97.028534 0.823 102.046631 0.229 103.054291 16.85 103.060677 0.237 105.033569 6.076 105.044983 0.319 107.01284 0.284 109.028511 0.248 111.007774 0.88 115.054405 0.661 125.023392 0.83 127.039124 0.395 128.062317 0.185 129.018417 0.975 129.033646 6.838 129.070099 0.267 131.049683 0.153 139.054443 0.66 141.070007 0.536 143.034073 0.25 145.064957 0.168 147.044235 4.676 147.0578 0.145 152.062271 2.739 153.018387 32.075001 153.04715 0.194 153.070038 2.339 157.06485 0.247 165.07048 0.151 167.049622 0.226 169.065048 0.429 171.029083 2.827 171.044662 0.811 173.522659 0.195 173.525635 0.181 176.95047 0.254 181.06517 1.471 186.067993 0.482 187.075684 0.949 199.075577 0.214 209.060165 2.387 213.055191 0.813 227.07132 0.184 231.065659 0.336 237.054932 0.462 255.002396 0.635 255.015213 0.522 255.065414 100.0 255.114288 0.522 255.128433 0.644 255.146927 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010147759 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147759 SCANS=18035 43.017975 16.898001 51.023109 0.496 53.038681 0.768 55.017933 0.982 67.017876 42.193001 67.021255 0.572 68.997139 36.702999 69.000648 0.525 69.033501 2.259 77.038651 2.229 79.017792 0.678 81.033569 2.316 83.012741 1.242 85.028458 0.777 91.017899 2.502 91.054359 0.595 95.049232 6.091 97.028534 2.565 102.046631 0.715 103.054291 52.532001 103.060677 0.74 105.033569 18.941999 105.044983 0.994 107.01284 0.885 109.028511 0.774 111.007774 2.743 115.054405 2.061 125.023392 2.587 127.039124 1.231 128.062317 0.576 129.018417 3.041 129.033646 21.316999 129.070099 0.834 131.049683 0.476 139.054443 2.058 141.070007 1.671 143.034073 0.779 145.064957 0.523 147.044235 14.578 147.0578 0.452 152.062271 8.539 153.018387 100.0 153.04715 0.603 153.070038 7.292 157.06485 0.77 165.07048 0.47 167.049622 0.706 169.065048 1.338 171.029083 8.814 171.044662 2.527 173.522659 0.607 181.06517 4.585 186.067993 1.504 187.075684 2.96 199.075577 0.669 209.060165 7.441 213.055191 2.535 227.07132 0.573 231.065659 1.046 237.054932 1.44 255.065598 60.666 END IONS BEGIN IONS TITLE=CCMSLIB00010147760 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147760 SCANS=18036 63.763851 0.183 63.767963 0.239 94.064713 0.152 153.018005 0.217 173.525635 0.181 176.95047 0.254 255.002396 0.635 255.015213 0.522 255.065384 100.0 255.114288 0.522 255.128433 0.644 255.146927 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010147761 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147761 SCANS=18037 43.017982 16.898001 51.023109 0.496 53.038689 0.768 55.017937 0.982 67.017899 42.193001 67.021164 0.572 67.022255 0.547 68.997162 36.702999 69.000511 0.525 69.001694 0.518 69.033501 2.259 77.038689 2.229 79.017921 0.678 81.033562 2.029 83.012711 1.164 85.028465 0.752 91.017944 2.502 91.05442 0.506 95.049255 6.091 97.028534 2.565 103.054314 52.532001 105.033592 18.941999 105.044876 0.994 107.012909 0.874 109.028633 0.764 111.007805 2.743 115.054306 2.061 125.02346 2.587 127.039108 1.231 129.018448 3.041 129.033676 21.316999 129.070145 0.795 139.054443 2.058 141.070053 1.671 143.034286 0.779 145.064957 0.523 147.044266 14.578 152.062302 8.539 153.018417 100.0 153.04715 0.603 153.070053 6.881 157.064636 0.637 167.049576 0.706 169.065033 1.338 171.02916 8.814 171.044586 2.201 173.523041 0.519 181.06514 4.248 186.068054 1.504 187.075745 2.96 199.075836 0.669 209.060257 7.441 213.055115 2.535 227.07132 0.573 231.065506 0.946 237.055298 1.44 255.065628 60.666 END IONS BEGIN IONS TITLE=CCMSLIB00010147762 PEPMASS=255.065 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=MCE-DRUG NAME=chrysin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147762 SCANS=18038 63.763851 0.183 63.767963 0.239 153.018005 0.217 173.525635 0.181 176.95047 0.254 255.002396 0.635 255.015213 0.522 255.065384 100.0 255.114288 0.522 255.128433 0.644 255.146927 0.307 END IONS BEGIN IONS TITLE=CCMSLIB00010147773 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD4547 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ INCHIAUX=VRQMAABPASPXMW-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147773 SCANS=18049 41.038692 0.409 42.033943 1.077 44.049591 0.226 50.015179 4.268 51.022999 5.341 51.583527 0.252 51.586597 0.191 52.030815 0.533 53.038658 0.491 54.033905 0.114 54.284012 0.238 56.049561 1.354 57.069977 0.128 58.065189 2.876 63.022972 0.329 64.030807 0.08 65.03862 2.473 66.046425 0.336 67.041672 0.145 67.054268 0.243 68.049522 0.127 69.057343 0.124 70.065186 1.58 72.080818 0.061 75.022942 0.182 76.030792 3.057 77.038612 1.804 78.033859 0.345 78.046448 1.277 79.054276 1.139 80.049515 0.128 81.069962 0.082 83.060417 0.07 84.080833 8.841 85.088654 0.112 89.038612 0.413 90.033875 0.271 90.046471 0.357 91.041756 0.121 91.054276 5.378 92.049515 0.451 92.062096 0.171 93.05735 0.753 94.06514 0.116 95.049194 5.761 95.05188 0.081 96.044441 0.44 97.076157 0.412 98.084206 0.187 98.096527 0.984 99.091759 0.673 100.075508 0.154 103.041664 0.163 103.054306 0.528 104.049545 2.414 104.062119 0.138 105.033569 10.755 105.041992 0.129 105.0448 0.942 105.057411 1.762 105.069946 0.944 106.065155 0.97 107.073021 0.106 109.064827 0.125 110.060104 0.089 111.091728 0.15 112.099602 1.594 113.107353 0.258 115.054291 0.559 117.057411 5.791 117.069893 0.132 118.041389 0.238 118.065201 6.526 118.067238 0.061 119.036682 0.141 119.049294 0.643 119.060562 0.058 119.067986 0.21 119.073059 39.268002 119.075127 0.563 119.07798 0.247 120.044487 0.53 120.080894 0.304 121.065147 0.162 123.080544 0.105 130.065308 0.675 131.07309 1.428 132.044525 1.234 132.080887 1.895 133.052322 0.233 133.064941 1.102 133.076157 0.092 133.088593 0.225 134.06015 1.046 134.096512 7.192 134.09903 0.059 136.050827 0.325 137.047394 0.177 139.075485 0.132 144.080872 0.161 145.07605 0.144 145.088745 0.142 146.060104 0.222 146.096588 1.518 147.068008 0.988 147.091827 0.077 147.104431 1.459 148.075836 0.702 148.112167 0.179 149.710617 0.059 149.713745 0.352 149.716736 0.515 149.721817 0.089 151.062958 5.258 151.075714 1.525 159.091904 0.117 159.104507 0.069 160.075943 12.493 172.112045 0.157 173.107559 0.165 173.520065 0.189 173.522125 0.212 173.525009 0.26 174.091705 1.401 174.115387 0.555 174.128052 0.771 175.087189 0.079 175.099533 0.063 176.1073 0.272 189.139008 0.626 191.144241 0.087 191.154556 13.888 191.164703 0.088 200.107376 0.427 201.06633 0.142 201.102402 0.15 215.118118 0.304 217.070908 0.168 217.084854 0.52 217.094757 0.534 217.114227 0.178 217.117905 0.152 217.121399 0.67 217.124329 0.425 217.133987 100.0 217.143784 0.491 217.14624 0.588 217.150009 0.309 217.156982 0.113 217.173584 0.342 217.183426 0.471 217.197556 0.165 218.137192 0.097 225.113876 0.185 238.122009 0.139 274.120087 0.192 295.179688 0.298 308.187347 0.08 389.197021 0.247 446.256165 0.467 464.266144 11.426 END IONS BEGIN IONS TITLE=CCMSLIB00010147774 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD4547 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ INCHIAUX=VRQMAABPASPXMW-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147774 SCANS=18050 42.034054 0.186 51.583527 0.356 51.586597 0.271 54.284714 0.177 56.049622 0.302 58.065216 3.994 70.065201 0.243 84.080849 3.285 91.054413 0.308 95.049263 0.463 97.076286 0.25 98.084663 0.174 98.096588 0.934 99.091789 0.951 100.075508 0.217 105.0336 7.32 105.041992 0.182 105.070007 0.517 106.06514 0.55 112.099648 1.614 117.057503 1.044 118.065231 0.365 119.049324 0.619 119.073151 10.199 120.044525 0.667 120.080978 0.253 121.065147 0.228 130.065765 0.239 131.073303 0.21 132.044495 0.283 132.081009 1.521 133.065109 0.658 133.08847 0.318 134.060196 0.711 134.096619 8.722 136.050827 0.46 139.075485 0.187 146.059998 0.218 146.09671 1.156 147.068054 1.049 147.104599 0.803 148.075806 0.392 148.112244 0.253 151.062912 0.746 151.075714 2.155 160.075989 17.655001 172.112045 0.222 173.520065 0.267 173.524887 0.368 174.091827 1.212 174.115143 0.401 174.128296 0.558 189.139145 0.885 191.154678 13.563 200.107376 0.603 201.066437 0.2 201.102402 0.212 215.118118 0.429 217.070908 0.237 217.084854 0.734 217.094757 0.754 217.134109 100.0 217.173584 0.483 217.183426 0.665 217.197556 0.233 238.122009 0.196 274.120087 0.271 295.179688 0.4 389.197021 0.349 446.2565 0.66 464.266144 16.146 END IONS BEGIN IONS TITLE=CCMSLIB00010147775 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD4547 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ INCHIAUX=VRQMAABPASPXMW-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147775 SCANS=18051 42.034054 0.265 54.284714 0.251 56.049622 0.43 58.065224 5.681 70.065201 0.345 84.080849 4.673 91.054413 0.438 95.049263 0.659 97.076286 0.356 98.084663 0.247 98.096588 1.329 99.091789 1.352 105.0336 10.413 105.041992 0.259 105.070007 0.736 106.06514 0.783 112.099648 2.295 117.057503 1.484 118.065231 0.519 119.049324 0.881 119.073151 14.506 120.044525 0.948 120.080978 0.359 121.065147 0.325 130.065765 0.34 131.073303 0.299 132.044495 0.402 132.081009 2.163 133.065109 0.936 133.08847 0.452 134.060196 1.011 134.096619 12.405 136.050827 0.654 139.075485 0.266 146.059998 0.31 146.09671 1.644 147.068054 1.492 147.104599 1.143 148.075806 0.558 148.112244 0.36 151.062912 1.061 151.075714 3.066 160.075989 25.112 172.112045 0.315 174.091827 1.724 174.115143 0.57 174.128403 0.793 189.139069 1.259 191.154602 1.392 200.107376 0.857 201.066437 0.284 201.102402 0.302 215.118118 0.61 217.084793 0.694 217.094406 0.433 217.134018 100.0 217.173355 0.688 217.183182 0.728 217.197311 0.316 238.122009 0.279 295.179688 0.569 389.197021 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010147776 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD4547 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ INCHIAUX=VRQMAABPASPXMW-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147776 SCANS=18052 58.065147 0.469 100.075508 0.217 134.096619 1.549 160.075684 0.294 173.524887 0.368 174.128128 0.348 189.139404 0.255 191.154724 13.563 217.070908 0.237 217.084885 0.734 217.094894 0.754 217.134232 100.0 217.173904 0.353 217.183716 0.665 217.1978 0.233 274.120087 0.271 446.256683 0.66 464.266907 2.978 END IONS BEGIN IONS TITLE=CCMSLIB00010147777 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD4547 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ INCHIAUX=VRQMAABPASPXMW-HDICACEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147777 SCANS=18053 51.583527 0.899 51.586597 0.683 173.520065 0.673 191.154587 17.992001 217.0849 0.726 217.133987 100.0 217.183197 0.716 446.256104 0.764 464.265991 40.743999 END IONS BEGIN IONS TITLE=CCMSLIB00010147778 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147778 SCANS=18054 57.069881 0.9 76.774467 0.28 138.033844 1.005 149.701141 0.428 149.704956 0.282 149.712524 0.554 149.715271 1.629 149.718033 1.572 149.720444 0.4 149.726776 0.545 165.044891 0.308 169.063583 0.623 173.520569 0.281 173.522369 1.215 173.524704 1.328 173.531281 0.776 180.055817 0.672 186.024673 0.868 187.032578 0.409 191.047974 0.353 192.055801 6.167 193.063614 1.157 194.059006 0.298 197.017044 1.249 208.074493 0.291 212.027908 0.655 213.035797 1.136 217.06366 0.32 218.059021 1.334 219.06691 1.749 223.02037 0.4 224.028046 14.811 225.035812 1.771 230.071838 0.426 231.079498 0.295 232.074692 1.89 233.041626 1.031 233.08255 1.929 238.031281 0.312 238.04335 0.36 239.038803 0.696 240.046677 2.661 241.054565 0.632 243.067001 0.578 245.08252 2.106 249.03566 0.286 250.031052 9.922 250.043533 1.193 251.038864 2.75 254.074631 0.319 255.066727 0.557 256.074646 0.757 257.082428 1.052 258.089935 0.426 259.098114 1.151 260.053955 1.151 263.051392 0.472 264.046661 2.207 264.059296 0.926 265.054718 0.407 265.067139 0.341 266.049835 0.36 266.062378 1.898 267.057617 0.337 273.113556 0.543 274.031219 0.309 274.109863 0.291 275.039032 3.499 276.046936 1.826 277.036926 0.73 277.04715 0.802 277.054657 87.892998 280.078064 1.134 281.086121 3.954 282.093781 0.351 286.056213 1.511 288.04718 0.399 289.054657 1.528 290.062561 1.268 291.051514 0.358 291.062103 0.72 291.070343 47.792 292.065369 0.851 292.070526 0.686 292.078125 45.932999 292.097565 0.28 296.109589 5.246 297.117249 0.601 306.08139 0.461 307.081024 0.719 307.089508 0.301 307.101654 100.0 307.122528 0.551 308.09729 1.615 322.112396 1.18 323.120178 5.682 327.107452 1.062 328.104218 0.966 342.118317 0.724 343.126648 3.856 520.107849 19.437 END IONS BEGIN IONS TITLE=CCMSLIB00010147779 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147779 SCANS=18055 173.525192 1.342 173.531281 0.784 233.041626 1.042 240.046799 1.189 260.053955 1.164 277.055023 2.088 281.08725 0.727 286.056213 1.528 291.071259 1.19 292.078278 14.241 296.10968 5.302 297.116699 0.607 307.101715 100.0 308.097687 1.633 322.112701 0.833 323.120178 4.635 327.107452 1.073 328.104218 0.977 342.117981 0.61 343.126678 3.897 520.107849 19.643 END IONS BEGIN IONS TITLE=CCMSLIB00010147780 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147780 SCANS=18056 233.041626 1.225 240.046799 1.398 260.053955 1.369 277.055023 2.456 281.08725 0.856 286.055969 1.797 291.071259 1.4 292.078278 16.750999 296.109772 6.236 297.116699 0.714 307.101715 100.0 308.096985 1.92 322.112762 0.98 323.120117 1.77 327.107361 1.262 328.104218 1.149 342.117981 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010147781 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147781 SCANS=18057 173.531281 3.993 307.101257 19.341999 520.107849 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147782 PEPMASS=520.108 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=MCE-DRUG NAME=Dabrafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147782 SCANS=18058 173.525192 1.342 286.056763 0.679 292.078094 1.032 296.109558 3.036 307.101715 100.0 308.099548 0.622 322.11264 0.764 323.120209 4.635 327.107605 0.717 343.126678 3.897 END IONS BEGIN IONS TITLE=CCMSLIB00010147783 PEPMASS=204.138 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=MCE-DRUG NAME=crotamiton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C(=O)N(CC)c1ccccc1C INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147783 SCANS=18059 41.038517 11.641 46.994896 3.583 51.022976 7.658 53.038685 0.702 56.964798 3.683 61.010387 1.766 62.018284 6.875 63.022968 1.139 65.038574 10.158 66.046371 3.264 68.049278 12.442 69.033249 80.248001 77.038551 7.174 78.046455 1.069 79.054214 5.456 84.959564 6.744 89.038589 1.45 90.033806 1.42 91.041649 1.822 91.054199 17.638 92.049446 1.038 92.062019 0.722 93.057274 13.977 95.049118 9.462 96.080521 5.657 104.049393 0.869 105.044701 1.318 105.069901 1.282 106.065109 40.237999 107.072922 6.647 108.080734 20.268 109.064804 2.418 115.054268 2.396 116.049553 0.767 117.057388 1.101 118.065117 2.393 119.036591 1.449 119.072914 2.924 121.088554 5.697 132.044449 1.317 134.059998 18.837999 134.096481 16.073 136.112076 37.245998 143.07312 0.799 149.714493 1.445 158.09613 1.953 162.091415 5.273 162.951279 1.618 180.984146 2.597 204.13858 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147784 PEPMASS=204.138 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=MCE-DRUG NAME=crotamiton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C(=O)N(CC)c1ccccc1C INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147784 SCANS=18060 41.038517 11.641 46.994896 3.583 61.010387 1.766 62.018284 6.875 68.049278 12.442 69.033249 80.248001 84.959457 5.661 91.054031 10.214 93.057068 2.844 96.080521 5.657 106.064911 12.03 107.072784 4.515 108.080627 5.389 121.088493 4.56 134.059875 10.484 134.096512 2.913 136.111969 15.355 149.714493 1.445 158.09613 1.953 162.091415 5.273 162.951279 1.618 180.984146 2.597 204.13858 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147785 PEPMASS=204.138 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=MCE-DRUG NAME=crotamiton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C(=O)N(CC)c1ccccc1C INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147785 SCANS=18061 41.038513 19.495001 46.994884 6.0 62.01833 9.429 68.049294 14.454 69.033272 100.0 84.95945 5.953 91.054024 17.106001 93.057068 4.762 106.064957 20.146999 107.072815 7.561 108.080582 7.238 121.088539 7.636 134.060013 4.802 134.096542 3.634 136.112045 5.132 END IONS BEGIN IONS TITLE=CCMSLIB00010147786 PEPMASS=204.138 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=MCE-DRUG NAME=crotamiton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C(=O)N(CC)c1ccccc1C INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147786 SCANS=18062 62.018265 6.875 68.049461 1.539 69.03318 25.445 84.959396 1.93 96.08046 5.657 134.05986 8.255 136.111938 11.989 149.714493 1.445 162.091415 5.273 162.951279 1.618 180.984146 2.597 204.138596 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147787 PEPMASS=204.138 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=MCE-DRUG NAME=crotamiton [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C=C/C(=O)N(CC)c1ccccc1C INCHI=InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ INCHIAUX=DNTGGZPQPQTDQF-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147787 SCANS=18063 41.038525 7.607 46.994923 2.283 61.010387 2.201 62.018257 7.628 68.049248 15.505 69.033249 100.0 84.959488 7.054 91.054062 5.247 96.080696 2.293 106.064835 8.503 107.072746 4.09 108.080666 6.716 121.08844 5.337 134.05986 13.064 134.096481 3.63 136.111984 19.134001 158.09613 2.433 204.138107 2.265 END IONS BEGIN IONS TITLE=CCMSLIB00010147788 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147788 SCANS=18064 40.0182 0.14 41.038658 0.567 43.017929 0.11 50.015129 0.129 51.022957 3.907 52.018211 0.399 53.038601 27.348 54.033859 1.655 54.046436 0.24 55.017845 0.109 55.054256 0.096 56.049507 0.491 58.932667 0.114 61.010506 0.473 62.018227 0.308 63.022923 0.591 64.018127 0.256 64.030731 0.657 65.026024 0.173 65.034836 0.19 65.038551 99.32 65.041367 0.46 65.044075 0.134 66.033813 1.449 66.046379 0.142 67.041618 0.281 68.049286 1.3 74.015022 0.288 75.022888 5.566 76.018135 1.969 77.038582 0.149 78.033783 0.295 79.017723 0.132 79.021027 0.779 80.049438 59.459 80.05162 1.223 82.065063 0.333 83.049187 0.113 84.959435 0.466 90.033638 0.265 91.041618 2.877 92.046432 0.578 92.049408 100.0 92.052887 1.056 92.055389 0.744 92.059547 0.465 92.062706 0.412 93.033455 1.514 93.057159 0.382 94.06488 1.26 95.049126 0.197 102.033783 5.242 107.060242 0.353 108.0411 0.193 108.044334 65.413002 108.048073 0.66 108.051033 0.388 109.052193 0.291 110.059952 12.473 110.062416 0.115 111.044022 1.18 117.04454 0.727 118.052429 6.706 118.05455 0.11 119.06031 0.73 120.044357 6.357 120.055527 0.772 129.044678 16.007999 129.047073 0.223 130.039932 7.312 133.076141 0.107 134.070831 0.234 137.954407 0.882 144.055557 1.504 145.0634 2.476 146.062302 0.104 146.065903 0.233 146.071243 33.769001 146.078186 0.248 147.055237 7.666 149.714569 0.307 149.717072 0.287 155.964218 0.351 156.011368 73.887001 156.041306 0.504 162.066345 0.256 162.97377 0.268 173.522446 0.275 181.944305 0.717 199.955215 0.552 208.01796 1.132 222.910736 0.277 226.028534 1.795 235.098221 0.78 237.114105 0.899 301.075928 10.975 END IONS BEGIN IONS TITLE=CCMSLIB00010147789 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147789 SCANS=18065 61.010506 0.64 62.018227 0.418 65.038338 20.197001 65.042168 0.416 68.049187 1.76 79.020966 1.055 80.049225 3.682 84.959435 0.631 90.033493 0.359 92.04921 52.863998 92.055527 1.006 92.059547 0.629 92.062706 0.558 93.056938 0.365 94.064865 1.705 107.060051 0.329 108.044167 47.580002 108.051598 0.525 110.059807 16.806999 117.044518 0.984 118.052299 8.06 119.060249 0.414 120.055405 1.045 129.044479 0.81 134.070831 0.317 137.954376 1.194 144.055542 2.036 145.063354 3.042 146.071213 12.209 147.055161 1.951 155.964218 0.475 156.011368 100.0 156.041306 0.681 162.066345 0.347 162.97377 0.362 173.522446 0.372 181.944305 0.97 199.955215 0.747 208.01796 1.533 222.910736 0.375 226.028534 2.429 235.098221 1.055 237.114105 1.216 301.075928 14.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147790 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147790 SCANS=18066 61.01049 1.21 62.01823 0.57 65.038338 38.205002 65.042168 0.787 68.049179 3.329 79.020966 1.995 80.049225 6.964 84.959435 1.194 90.033493 0.679 92.049171 100.0 92.055496 1.904 92.059547 1.19 92.062706 1.055 93.056938 0.691 94.064751 1.759 107.060158 0.611 108.044121 90.002998 108.051582 0.993 110.059776 31.792 117.044518 1.861 118.052299 15.246 119.060249 0.782 120.055412 1.977 129.044479 1.532 137.954346 1.564 144.055481 3.851 145.063202 4.132 146.071121 18.556 147.055161 3.691 156.011108 3.582 162.066208 0.606 173.522217 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010147791 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147791 SCANS=18067 61.010517 0.805 62.018223 0.531 65.038391 0.777 68.049202 1.955 92.049217 27.73 92.055595 0.536 94.064842 2.17 107.059944 0.419 108.044174 43.069 108.05162 0.539 110.059845 4.856 120.055397 1.122 134.070831 0.403 137.954391 1.519 144.055542 2.147 145.06337 3.871 146.071182 15.536 155.964218 0.605 156.011337 100.0 156.041077 0.654 162.066483 0.441 173.521988 0.456 181.944534 0.608 199.955811 0.53 208.017914 1.95 226.028671 3.091 235.098251 1.343 237.114197 1.547 301.076752 2.441 END IONS BEGIN IONS TITLE=CCMSLIB00010147792 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147792 SCANS=18068 92.0495 5.921 94.06501 1.018 108.044357 11.12 110.060165 0.697 144.056015 0.317 145.06395 0.511 146.071335 9.417 156.011398 100.0 156.041489 0.681 162.97377 0.362 173.523209 0.328 181.944199 0.97 199.95488 0.747 208.018005 1.518 222.910736 0.375 226.028381 1.979 235.09819 1.033 237.113983 0.892 301.075806 14.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147793 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147793 SCANS=18069 61.010479 1.21 62.01823 0.57 65.038338 38.205002 65.042168 0.787 68.049179 3.329 79.020958 1.995 80.049225 6.964 84.959435 1.194 90.033493 0.679 92.049171 100.0 92.055496 1.904 92.059547 1.19 92.062706 1.055 93.056938 0.691 94.064751 1.759 107.060158 0.611 108.044121 90.002998 108.051582 0.993 110.059776 31.792 117.044518 1.861 118.052315 15.246 119.060249 0.782 120.055412 1.977 129.044479 1.532 137.954208 1.564 144.055481 3.851 145.063202 4.132 146.071121 18.556 147.055161 3.691 156.011108 3.582 162.066208 0.606 173.522217 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010147794 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147794 SCANS=18070 61.010517 0.805 62.018223 0.531 65.038391 0.777 68.049202 1.955 92.049217 27.73 92.055595 0.536 94.064842 2.17 107.059944 0.419 108.044167 43.069 108.05162 0.539 110.059845 4.856 120.055397 1.122 134.070831 0.403 137.954407 1.519 144.055542 2.147 145.06337 3.871 146.071182 15.536 155.964218 0.605 156.011322 100.0 156.041077 0.654 162.066483 0.441 181.944534 0.608 199.955811 0.53 208.017914 1.95 226.028671 3.091 235.098251 1.343 237.114197 1.547 301.076752 2.441 END IONS BEGIN IONS TITLE=CCMSLIB00010147795 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=MCE-DRUG NAME=sulfaquinoxaline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1 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=3 SPECTRUMID=CCMSLIB00010147795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147795 SCANS=18071 92.049522 5.921 94.06501 1.018 108.04438 11.12 110.060165 0.697 144.056015 0.317 145.06395 0.511 146.07135 9.417 156.011398 100.0 156.041489 0.681 162.97377 0.362 181.944199 0.97 199.954834 0.747 208.018005 1.518 222.910736 0.375 226.028381 1.979 235.09819 1.033 237.113983 0.892 301.075714 14.854 END IONS BEGIN IONS TITLE=CCMSLIB00010147796 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147796 SCANS=18072 41.038498 6.287 43.054127 5.809 53.002068 0.338 53.038452 1.246 55.017822 0.249 55.054062 0.908 55.934212 0.421 57.069672 18.882 57.07296 0.756 61.01049 0.332 62.0182 0.922 64.013924 0.588 69.069626 0.312 71.085213 6.389 80.043236 0.614 80.049149 100.0 80.054718 2.266 80.057564 2.306 80.060089 0.945 80.063393 0.515 85.100784 2.424 90.947693 0.263 91.053932 0.508 96.044113 0.308 134.956299 0.265 138.013214 0.345 149.710983 0.177 149.714264 0.332 149.717163 0.356 158.006378 0.274 173.523224 0.324 173.525269 0.267 173.527573 0.248 223.943344 0.64 225.941406 0.67 304.300079 89.375999 304.382141 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147797 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147797 SCANS=18073 41.038498 6.287 43.054127 5.809 53.002068 0.338 53.038452 1.246 55.017822 0.249 55.054062 0.908 55.934212 0.421 57.069672 18.882 57.07296 0.756 61.01049 0.332 62.0182 0.922 64.013924 0.588 69.069626 0.312 71.085213 6.389 80.043236 0.614 80.049149 100.0 80.054718 2.266 80.057564 2.306 80.060089 0.945 80.063393 0.515 85.100784 2.424 90.947693 0.263 91.053932 0.508 96.044113 0.308 134.956299 0.265 138.013214 0.345 158.006378 0.274 173.523224 0.324 173.527573 0.248 223.943344 0.64 225.941406 0.67 304.300079 89.375999 304.382141 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147798 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147798 SCANS=18074 41.03854 6.746 43.054173 6.234 53.002068 0.362 53.038475 1.337 55.017822 0.267 55.054104 0.975 55.934212 0.452 57.069756 18.816 57.072994 0.408 61.01049 0.356 62.018322 0.787 64.014091 0.432 69.069786 0.275 71.085342 3.069 80.043297 0.512 80.049263 100.0 80.054657 1.536 80.05764 1.536 80.060104 1.014 80.063454 0.446 85.101006 0.498 90.947693 0.282 91.054054 0.545 96.044113 0.33 134.956299 0.284 138.013214 0.371 173.527573 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010147799 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147799 SCANS=18075 57.069584 0.519 62.018196 0.707 64.013817 0.567 71.085243 0.277 80.049049 4.291 158.006378 0.307 173.522324 0.32 223.943344 0.717 225.941406 0.749 304.300049 100.0 304.382141 0.592 END IONS BEGIN IONS TITLE=CCMSLIB00010147800 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147800 SCANS=18076 41.038433 3.965 43.054062 4.315 53.038395 0.489 55.053982 0.459 57.069595 18.882 57.072941 0.756 62.018105 0.922 64.013908 0.588 69.069496 0.312 71.085152 6.389 80.04319 0.614 80.049049 100.0 80.054756 2.266 80.057518 2.306 80.060081 0.906 80.063347 0.515 85.100746 2.424 91.05378 0.396 173.524033 0.324 304.300171 11.748 END IONS BEGIN IONS TITLE=CCMSLIB00010147801 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147801 SCANS=18077 41.038528 8.372 43.054157 8.988 53.038464 1.329 55.054039 1.06 57.069736 20.365999 71.085274 2.899 80.049232 100.0 80.054657 1.711 80.057602 1.411 80.059982 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010147803 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CETYLPYRIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[n+]1ccccc1 INCHI=InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 INCHIAUX=NEUSVAOJNUQRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147803 SCANS=18079 41.038445 4.255 43.054066 5.372 57.069595 19.083 71.085152 5.778 80.049065 100.0 80.054817 2.188 80.057533 2.488 80.060028 0.872 85.100739 2.026 173.523926 0.893 304.300201 11.743 END IONS BEGIN IONS TITLE=CCMSLIB00010147804 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147804 SCANS=18080 41.038677 2.857 43.017956 0.262 43.054363 0.204 45.044804 0.21 46.96825 0.448 52.018204 0.866 53.038666 0.241 55.029156 0.531 58.065197 0.466 59.049175 10.751 64.978722 8.915 68.049469 0.609 71.049164 0.851 78.033958 0.201 80.049492 0.281 82.03997 1.566 82.989265 0.878 94.040009 1.069 94.98925 1.406 95.060371 0.434 95.997101 0.181 104.024284 0.549 105.010017 0.665 105.044731 1.617 106.039917 0.188 107.060371 0.411 108.04306 0.936 109.050903 0.874 112.999825 6.023 119.035225 3.393 121.050835 0.791 122.071281 1.363 125.070969 0.247 131.035248 2.824 132.055649 5.021 133.050919 0.375 134.058731 0.428 134.07132 1.763 135.05397 4.687 136.061783 27.295 136.063965 0.418 137.045853 1.442 148.061798 4.74 149.045837 1.673 149.069656 0.551 149.082199 4.599 149.713715 0.772 149.715591 1.332 150.066223 0.564 152.081863 0.71 153.031143 1.869 159.059006 0.187 159.0625 0.243 159.066559 33.234001 161.069702 0.842 162.07753 0.469 173.518463 0.776 173.521683 0.707 173.523972 0.905 173.527145 0.868 173.530716 0.534 174.077621 0.551 176.057083 0.53 176.084091 0.551 176.093185 100.0 176.10022 0.455 176.102249 0.63 177.07724 6.995 177.100876 0.292 182.022736 0.296 188.093079 1.218 190.108688 0.208 192.088058 0.803 194.103821 0.88 206.10379 38.637001 212.03334 0.826 218.139984 0.581 240.064728 9.824 252.064697 3.907 270.041351 0.401 270.05835 0.35 270.075439 35.744999 282.075287 0.53 288.01123 0.603 288.059174 1.242 288.086456 67.055 300.086121 7.118 312.123169 1.661 330.133209 3.573 344.076538 2.11 374.124847 0.914 386.121185 0.428 386.125366 0.869 404.134369 1.984 446.180084 0.416 520.181824 3.912 END IONS BEGIN IONS TITLE=CCMSLIB00010147805 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147805 SCANS=18081 59.049141 1.261 112.999886 1.039 136.061752 6.061 148.061859 1.345 153.031204 0.455 159.066498 4.726 173.518463 0.817 173.522507 0.791 173.52774 0.913 173.530716 0.562 176.057083 0.558 176.093124 100.0 177.077148 1.155 188.092987 1.105 192.088043 0.845 206.103729 40.667 212.033234 0.869 218.139984 0.612 240.064713 10.34 252.064697 4.112 270.041351 0.422 270.075592 31.049999 282.075287 0.558 288.01123 0.635 288.059174 1.307 288.086487 70.579002 300.086517 7.338 312.123169 1.749 330.133484 3.761 344.076538 2.221 374.124847 0.962 386.121185 0.451 386.125366 0.915 404.134369 2.088 446.180084 0.437 520.181824 4.118 END IONS BEGIN IONS TITLE=CCMSLIB00010147806 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147806 SCANS=18082 59.049141 1.261 112.999886 1.039 136.061752 6.061 148.061859 1.345 153.031204 0.455 159.066498 4.726 173.522507 0.791 173.527252 0.913 176.057083 0.558 176.093124 100.0 177.077148 1.155 188.092987 1.105 192.088043 0.845 206.103714 40.667 212.033234 0.869 218.139984 0.612 240.064682 10.34 252.064697 4.112 270.075195 13.154 288.085815 4.92 300.085693 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010147807 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147807 SCANS=18083 173.518463 1.157 173.530945 0.777 176.093155 1.682 206.103867 4.514 240.065201 0.984 270.075714 43.993999 282.075287 0.791 288.01123 0.9 288.059753 1.852 288.086517 100.0 300.086548 10.397 312.123047 2.478 330.133575 3.264 344.07666 2.769 END IONS BEGIN IONS TITLE=CCMSLIB00010147808 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147808 SCANS=18084 173.528366 1.706 173.530487 1.315 270.041351 0.987 270.075745 24.823999 288.058136 1.712 288.086548 100.0 300.086609 6.953 312.123383 2.714 330.133423 8.804 344.076416 5.199 374.124847 2.251 386.121185 1.055 386.125366 2.142 404.134369 4.888 446.180084 1.024 520.181824 9.64 END IONS BEGIN IONS TITLE=CCMSLIB00010147809 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147809 SCANS=18085 59.049141 1.261 112.999825 1.039 136.061737 6.061 148.061768 1.345 153.031204 0.455 159.066467 4.726 173.527252 0.913 176.057083 0.558 176.093063 100.0 177.077225 1.155 188.092804 1.105 192.088043 0.845 206.103653 40.667 212.033066 0.869 218.139984 0.612 240.064651 10.34 252.064651 4.112 270.075073 13.154 288.085724 4.92 300.085693 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010147810 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147810 SCANS=18086 173.518463 1.157 176.093155 1.682 206.10405 4.514 240.065201 0.984 270.075745 43.993999 282.075134 0.791 288.01123 0.9 288.059753 1.852 288.086639 100.0 300.086639 10.397 312.12323 2.478 330.133667 3.264 344.076691 2.769 END IONS BEGIN IONS TITLE=CCMSLIB00010147811 PEPMASS=520.18 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=MCE-DRUG NAME=Tenofovir disoproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 INCHIAUX=JFVZFKDSXNQEJW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147811 SCANS=18087 173.528366 1.706 270.041351 0.987 270.075867 24.823999 288.058136 1.712 288.086731 100.0 300.086731 6.953 312.123383 2.714 330.133606 8.804 344.07666 5.199 374.124847 2.251 386.125366 2.142 404.13501 4.888 446.180084 1.024 520.18219 9.64 END IONS BEGIN IONS TITLE=CCMSLIB00010147812 PEPMASS=701.337 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=MCE-DRUG NAME=Posaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 INCHIAUX=RAGOYPUPXAKGKH-XAKZXMRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147812 SCANS=18088 51.004112 3.571 51.022938 5.683 56.049309 9.753 57.013508 12.626 63.022915 6.4 65.038528 6.373 69.069786 2.397 70.039742 24.399 74.015083 1.113 75.003998 2.813 75.022926 2.14 77.019684 3.917 77.038521 4.984 78.046333 2.61 79.054131 1.132 80.049438 2.578 81.013458 6.568 83.029137 2.928 91.054138 11.072 93.069855 2.644 95.049088 8.919 98.015076 1.785 101.019669 19.097 102.046402 2.97 103.054138 2.751 104.049408 3.576 105.057243 1.479 107.029106 13.242 107.049248 2.65 111.044014 2.241 113.03849 1.157 115.054169 1.67 117.057281 3.636 118.065048 24.190001 119.072845 21.068001 120.044365 6.647 120.080673 14.778 121.039627 1.599 121.051933 4.873 122.059776 8.59 126.04631 2.127 127.035301 100.0 127.054192 2.399 128.038742 1.506 128.061981 13.186 129.069885 2.105 130.065125 6.081 131.060349 1.277 131.07283 2.988 132.080704 6.123 133.044785 3.948 133.052063 2.984 134.059982 5.356 135.06781 6.025 136.075623 8.482 138.027451 1.226 139.05423 2.058 141.014694 8.981 141.051147 4.105 143.073105 1.135 144.080521 6.04 145.064865 1.212 145.088684 5.298 146.059967 14.852 146.096375 6.546 147.091431 1.261 148.075623 43.837002 149.084076 2.857 149.713425 1.318 149.716187 4.763 150.046387 2.556 151.03537 3.169 152.062057 3.34 153.051071 7.729 154.065094 5.674 155.072922 2.317 156.08078 2.212 158.096466 2.77 159.067642 1.827 160.075226 4.814 160.087143 7.094 161.07106 5.349 161.083786 4.297 162.091461 5.874 164.043045 5.022 170.052597 1.329 170.060272 1.218 170.096512 6.271 171.060715 4.298 172.075714 7.077 172.111832 2.905 173.070984 2.861 173.083725 5.925 173.515305 2.756 173.520309 5.565 173.524368 6.44 173.527847 6.202 173.533386 2.877 174.091507 34.112 175.099243 4.761 176.107254 4.618 179.067001 7.708 180.080856 1.499 181.082474 5.626 182.096558 2.294 183.0681 1.87 184.075775 5.45 184.111969 2.483 186.091431 8.761 187.06189 2.725 188.106903 4.336 189.077087 4.998 190.122879 3.841 191.066849 4.653 195.061646 3.298 198.091446 8.263 199.099274 28.400999 200.107117 8.087 202.122665 1.798 203.092896 45.351002 209.077896 11.423 215.093185 7.852 217.109833 2.579 229.109222 5.108 255.123734 3.509 271.15564 6.673 278.110809 9.429 283.156403 5.456 338.160919 2.458 344.146179 11.269 370.162323 5.4 405.218414 2.447 701.338745 4.436 END IONS BEGIN IONS TITLE=CCMSLIB00010147813 PEPMASS=701.337 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=MCE-DRUG NAME=Posaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 INCHIAUX=RAGOYPUPXAKGKH-XAKZXMRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147813 SCANS=18089 56.049309 11.415 69.069786 2.805 70.039742 28.556 91.053986 5.745 107.049248 3.101 118.064941 12.415 119.072777 21.165001 120.044411 4.729 120.08065 17.296 121.051933 5.703 122.059776 10.054 127.035263 100.0 130.065201 3.399 132.080704 7.166 133.052032 3.492 134.059982 6.269 135.06781 7.051 136.075623 9.927 141.014694 10.511 141.051147 4.805 144.08046 7.069 145.088684 6.2 146.059982 17.382999 146.096359 4.252 148.075607 45.16 149.084076 3.344 153.051071 9.046 158.096466 3.242 160.075058 5.635 160.087234 8.303 161.07106 6.26 161.083908 5.03 162.091461 6.875 164.043045 5.878 170.096451 3.985 171.060715 5.03 172.075653 8.283 172.111832 3.4 173.083817 3.648 173.515305 3.226 173.520142 6.513 173.528091 7.259 173.533386 3.367 174.091537 27.851 175.099213 5.572 176.107254 5.404 179.067001 9.021 181.082474 6.584 184.075745 5.306 184.111969 2.906 186.091431 10.254 187.06189 3.189 188.106903 5.075 189.077087 5.849 190.122879 4.496 191.066849 5.446 195.061646 3.86 198.091309 2.74 199.099335 17.313999 200.107178 6.401 203.093063 31.756001 209.077896 13.369 215.093185 9.189 217.109833 3.019 229.109222 5.978 255.123734 4.106 271.15564 7.81 278.110809 11.036 283.156403 6.385 338.160919 2.877 344.146179 13.189 370.162323 6.32 405.218414 2.864 701.338745 5.192 END IONS BEGIN IONS TITLE=CCMSLIB00010147814 PEPMASS=701.337 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=MCE-DRUG NAME=Posaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 INCHIAUX=RAGOYPUPXAKGKH-XAKZXMRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147814 SCANS=18090 56.049324 11.415 70.039764 26.455 91.053986 5.745 107.049248 3.101 118.064941 12.415 119.072792 21.165001 120.044411 4.729 120.080666 17.296 121.051933 5.703 122.059731 10.054 127.035263 100.0 130.065201 3.399 132.080704 7.166 133.052032 3.492 134.059998 6.269 135.067841 7.051 136.075638 9.927 141.014755 10.511 141.051147 4.805 144.08046 7.069 145.088577 6.2 146.059952 17.382999 146.096329 4.252 148.075607 45.16 149.084076 3.344 153.051132 9.046 158.096466 3.242 160.075058 5.635 160.087296 8.303 161.07106 6.26 161.083893 5.03 162.091446 6.875 164.043045 5.878 170.096771 2.718 171.060715 5.03 172.075592 8.283 172.111832 3.4 173.083817 3.648 173.528091 7.259 174.091522 27.851 175.099213 5.572 176.107254 5.404 179.066833 7.311 181.082565 5.231 184.075607 5.306 184.111969 2.906 186.09166 10.254 187.06189 3.189 188.107025 3.528 189.077087 5.849 190.122696 4.496 191.066803 3.475 198.091309 2.74 199.099365 12.745 200.107544 6.401 203.093079 31.756001 209.078217 4.26 215.093445 9.189 217.109833 3.019 229.108932 5.978 255.123734 4.106 271.155334 4.854 278.110992 3.116 283.156677 5.156 344.146149 4.621 END IONS BEGIN IONS TITLE=CCMSLIB00010147816 PEPMASS=701.337 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=MCE-DRUG NAME=Posaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O INCHI=InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 INCHIAUX=RAGOYPUPXAKGKH-XAKZXMRKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147816 SCANS=18092 56.049278 12.619 69.069786 5.31 70.039719 54.049 119.072754 17.948999 120.080605 12.48 122.059845 11.054 127.035255 100.0 134.059967 5.574 135.067749 8.845 136.075607 13.537 141.014618 14.368 145.088913 5.841 146.060013 27.566 146.09639 5.964 148.075623 54.604 153.050949 7.838 160.087143 11.834 161.083954 5.397 162.091492 11.381 170.096222 7.542 172.075729 15.224 173.515305 6.106 173.533386 6.373 174.091568 40.918999 179.067139 17.075001 181.082397 12.463 184.075912 7.397 186.091141 15.145 188.106827 9.606 190.123077 7.274 191.066879 10.308 195.061646 7.307 199.099304 32.771999 200.106598 7.744 203.093033 48.022999 209.077789 25.304001 215.092911 16.077 229.109543 10.047 271.155853 14.783 278.110748 20.888 283.156158 12.086 338.160919 5.446 344.146179 24.964001 370.162323 11.961 405.218414 5.421 END IONS BEGIN IONS TITLE=CCMSLIB00010147817 PEPMASS=182.058 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=MCE-DRUG NAME=GLUFOSINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CP(=O)(O)CCC(N)C(=O)O INCHI=InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) INCHIAUX=IAJOBQBIJHVGMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147817 SCANS=18093 41.038651 0.698 44.98893 0.396 46.968178 5.777 47.975998 0.232 48.983913 0.07 55.017868 2.056 55.054279 0.12 56.046337 0.323 56.049438 84.337997 56.052219 1.382 56.055672 0.619 57.033508 12.778 57.052979 0.077 62.963066 0.205 62.999409 24.355 63.002148 0.095 64.978691 0.274 81.009987 2.33 91.030632 0.093 91.054169 0.106 97.004875 1.517 98.984123 0.103 110.060059 0.148 118.041519 0.833 119.019104 0.075 119.025604 39.708 119.029053 0.366 119.033478 0.272 122.096291 0.231 136.027451 0.507 136.052094 100.0 136.054642 0.12 136.058182 0.073 136.06221 2.009 136.07135 1.026 136.076294 0.832 136.083618 0.313 137.036179 16.604 137.038651 0.157 137.042435 0.13 137.045593 0.197 149.715546 0.243 150.09082 0.234 164.047012 0.287 165.031189 3.727 173.522354 0.078 173.525055 0.106 182.057922 13.785 182.117798 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010147818 PEPMASS=182.058 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=MCE-DRUG NAME=GLUFOSINATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CP(=O)(O)CCC(N)C(=O)O INCHI=InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) INCHIAUX=IAJOBQBIJHVGMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147818 SCANS=18094 56.045994 0.323 56.049309 63.09 56.052494 1.382 56.055779 0.619 110.060059 0.148 118.041351 0.461 119.025497 14.271 119.03405 0.272 122.096291 0.231 136.027451 0.507 136.052063 100.0 136.06221 2.009 136.07135 1.026 136.076294 0.832 136.083618 0.313 137.036087 13.995 137.045593 0.197 150.09082 0.234 164.046936 0.287 165.031174 3.727 182.057922 13.785 182.117798 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010147819 PEPMASS=182.058 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=MCE-DRUG NAME=GLUFOSINATE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CP(=O)(O)CCC(N)C(=O)O INCHI=InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) INCHIAUX=IAJOBQBIJHVGMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147819 SCANS=18095 56.045994 0.512 56.049316 100.0 56.052494 2.191 56.054287 1.989 56.055748 0.981 56.057671 0.485 110.060059 0.234 118.041336 0.73 119.025513 22.620001 119.03405 0.431 122.096382 0.366 136.052109 81.259003 136.071564 0.75 136.076294 0.706 137.036102 22.181999 137.045593 0.312 164.046677 0.224 165.031189 2.468 182.057983 1.874 182.117966 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010147820 PEPMASS=182.058 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=MCE-DRUG NAME=GLUFOSINATE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CP(=O)(O)CCC(N)C(=O)O INCHI=InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) INCHIAUX=IAJOBQBIJHVGMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147820 SCANS=18096 56.049282 22.315001 56.05249 0.703 56.054169 0.431 56.055843 0.282 118.041382 0.332 119.025459 6.733 122.096184 0.198 136.027451 0.507 136.052048 100.0 136.06221 2.009 136.071243 1.026 136.076294 0.832 136.083618 0.313 137.036041 7.548 150.09082 0.234 164.047058 0.287 165.031174 3.727 182.057922 13.785 182.117737 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010147821 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147821 SCANS=18097 41.038612 3.066 42.033833 2.15 43.017864 1.448 44.049438 0.954 45.033409 1.58 51.022945 0.383 53.038574 2.692 54.033817 2.645 55.017815 8.027 55.054165 7.197 56.049389 2.199 58.065037 0.467 65.038521 2.251 66.04641 0.278 67.041595 1.354 67.0541 3.607 68.049362 3.031 69.033371 1.073 69.057266 0.146 69.069786 3.961 70.064949 0.935 71.048851 0.445 77.038475 0.69 79.04158 0.524 79.0541 2.163 80.0494 4.422 81.057205 0.771 81.069763 2.128 82.028671 0.131 82.060066 0.229 82.065018 10.753 83.049133 0.261 83.072792 0.423 83.085526 0.216 84.075401 0.219 84.080643 5.831 86.059898 0.358 89.038589 0.224 90.046341 0.18 91.054108 2.794 92.0494 0.53 93.057228 1.521 93.069725 2.722 94.06501 3.171 95.049042 2.445 95.072868 1.157 95.085327 0.654 96.04435 0.258 96.08065 6.837 97.064735 0.247 98.059631 0.335 103.054108 0.163 105.044655 0.376 105.069847 0.516 106.065086 0.272 107.072792 0.508 108.080666 7.586 109.05217 0.195 109.064705 0.444 109.088501 1.248 110.057945 0.129 110.059952 9.914 110.096344 15.102 112.075554 0.955 112.111732 0.247 117.057198 0.792 118.064972 0.443 119.072884 0.378 120.071724 0.252 120.080704 6.978 121.064667 0.25 121.088516 3.664 122.059959 3.089 122.096313 10.21 122.098549 0.151 124.112 0.621 128.070618 0.437 129.065414 0.259 130.065109 0.304 132.080536 0.68 136.075592 0.154 138.066071 0.298 138.084961 0.569 138.088089 0.154 138.091263 96.25 138.093826 0.962 138.097534 0.654 138.100922 1.134 138.103821 0.292 140.106934 2.855 142.086197 0.9 149.715866 0.447 150.091309 5.766 154.122726 0.527 168.10199 8.146 170.117752 11.233 173.518906 0.425 173.525024 0.247 182.117737 2.05 200.084442 0.602 200.093506 0.612 200.128342 100.0 200.162354 0.494 200.172485 0.617 200.200348 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010147822 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147822 SCANS=18098 41.038513 0.671 42.033764 1.754 43.017776 0.356 44.0494 0.954 45.033409 1.58 53.038486 0.553 54.033714 0.511 55.0177 2.632 55.054089 6.597 56.04932 2.199 58.065014 0.467 65.038406 0.564 67.054024 3.607 68.04924 2.493 69.033272 0.52 69.069649 0.827 70.064903 0.935 71.048851 0.445 77.038445 0.638 79.053978 1.728 80.049255 2.101 81.057114 0.471 81.069664 1.721 82.060066 0.229 82.064896 6.883 83.049133 0.261 83.072731 0.423 83.085609 0.216 84.075401 0.219 84.080559 5.309 86.059898 0.358 91.054024 2.441 92.04937 0.404 93.057106 0.742 93.069679 2.722 94.064896 3.171 95.048965 1.511 95.085327 0.654 96.080551 4.347 97.064735 0.247 98.059631 0.335 105.069847 0.516 106.065178 0.272 107.072685 0.508 108.080574 4.369 109.064758 0.275 109.088371 0.867 110.05986 5.384 110.096214 4.017 112.075554 0.955 112.111732 0.247 117.057175 0.792 118.06485 0.278 120.071724 0.252 120.080658 6.978 121.08847 3.664 122.059921 1.402 122.096268 5.424 124.112 0.621 128.070618 0.437 132.080505 0.68 138.066071 0.298 138.091248 56.207001 138.100922 1.134 138.103821 0.292 140.106934 2.855 142.086197 0.9 150.091263 3.911 154.122726 0.527 168.102112 4.209 170.117752 11.233 173.518906 0.425 173.525787 0.247 182.117737 2.05 200.084442 0.602 200.093506 0.612 200.128342 100.0 200.162354 0.494 200.172485 0.617 200.200348 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010147823 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147823 SCANS=18099 41.038513 2.628 42.033752 6.872 43.017776 1.396 44.049393 3.737 45.033413 6.191 53.038475 2.169 54.033714 2.001 55.0177 10.313 55.054081 25.851999 56.049313 8.617 58.065025 1.829 65.038406 2.209 67.054016 14.137 68.049232 9.77 69.033264 2.038 69.069611 3.24 70.064911 3.665 77.038414 2.501 79.053978 6.771 80.049248 8.232 81.057259 1.847 81.069633 6.744 82.060066 0.896 82.064888 26.973 83.072708 1.657 84.080559 20.804001 86.060043 1.04 91.054024 9.566 92.049232 1.582 93.056938 2.909 93.069672 9.039 94.064888 12.425 95.048958 5.922 95.085342 2.042 96.080551 17.035999 105.069839 1.25 106.065384 1.064 107.072647 1.992 108.080582 17.122999 109.064636 1.06 109.088379 3.396 110.059868 21.099001 110.096207 15.741 112.075623 2.513 117.057182 3.105 118.06485 1.089 120.071724 0.988 120.080643 27.347 121.088448 9.222 122.059875 3.374 122.096207 10.462 124.111954 1.665 128.070618 1.711 132.08046 1.13 138.091217 100.0 140.106827 3.419 142.086212 2.85 150.091309 4.379 168.102081 2.708 173.518906 1.665 182.117645 1.059 200.128494 1.213 END IONS BEGIN IONS TITLE=CCMSLIB00010147824 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147824 SCANS=18100 122.096375 0.805 138.091354 23.348 138.103821 0.292 140.107071 1.002 150.091324 1.03 154.122925 0.358 168.102127 3.948 170.117783 11.233 182.117737 2.05 200.084442 0.602 200.093506 0.612 200.128342 100.0 200.162354 0.494 200.172485 0.617 200.200348 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010147825 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147825 SCANS=18101 42.033787 1.804 44.049416 1.326 45.033405 1.667 53.038506 0.401 55.017708 1.856 55.054115 4.436 56.049339 1.505 58.064991 0.463 67.054039 3.752 68.049255 2.062 69.033279 0.715 69.069763 0.517 70.064896 1.213 71.048851 0.792 77.03849 0.65 79.05397 1.327 80.049271 2.169 81.056824 0.401 81.06971 1.759 82.064911 7.178 83.049133 0.464 83.072769 0.562 83.085609 0.385 84.075401 0.39 84.080566 7.247 86.059792 0.636 91.054016 2.506 92.049583 0.47 93.057587 0.473 93.069679 4.842 94.064903 2.927 95.048973 0.886 95.08532 1.164 96.080544 5.908 97.064735 0.44 98.059631 0.596 105.069855 0.918 106.064957 0.449 107.072762 0.51 108.080566 3.89 109.064888 0.489 109.088371 1.028 110.05986 8.021 110.09623 5.4 112.0755 1.7 112.111732 0.439 117.057167 1.151 120.071732 0.391 120.080688 5.913 121.088493 6.519 122.059952 2.495 122.096275 9.649 124.112022 1.104 132.080536 1.21 138.066071 0.53 138.091202 100.0 138.100922 2.018 140.106918 5.08 142.086197 1.601 150.091232 6.958 154.122604 0.937 168.102097 7.488 170.117645 4.511 173.525787 0.44 182.117737 2.534 200.128387 10.69 END IONS BEGIN IONS TITLE=CCMSLIB00010147826 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147826 SCANS=18102 41.038498 2.628 42.033733 6.872 43.017742 1.396 44.049385 3.737 45.033398 6.191 53.038433 2.169 54.033726 2.001 55.017689 10.313 55.054073 25.851999 56.049301 8.617 58.064922 1.829 65.038338 2.209 67.054008 14.137 68.049248 9.77 69.033188 2.038 69.06958 3.24 70.064949 3.665 77.038414 2.501 79.053955 6.771 80.04924 8.232 81.05719 1.847 81.069618 6.744 82.06488 26.973 83.072716 1.657 84.080551 20.804001 86.060043 1.04 91.054016 9.566 92.049187 1.582 93.056992 2.909 93.069649 9.039 94.06488 12.425 95.04895 5.922 95.085243 2.042 96.080528 17.035999 105.069778 1.25 106.065384 1.064 107.072586 1.992 108.080574 17.122999 109.064713 1.06 109.088379 3.396 110.059853 21.099001 110.096169 15.741 112.075523 2.513 117.057213 3.105 118.06485 1.089 120.08062 27.347 121.088425 9.222 122.059814 3.374 122.096214 10.462 124.111824 1.665 128.070618 1.711 132.08046 1.13 138.091187 100.0 140.10672 3.419 142.086166 2.85 150.091278 4.379 168.101974 2.708 173.518906 1.665 182.117645 1.059 200.128494 1.213 END IONS BEGIN IONS TITLE=CCMSLIB00010147827 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147827 SCANS=18103 122.096321 0.805 138.091354 23.348 140.107147 1.002 150.091385 1.03 154.122925 0.358 168.102081 3.948 170.117737 11.233 182.117722 2.05 200.084442 0.602 200.128311 100.0 200.162354 0.494 200.172485 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010147828 PEPMASS=200.128 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=MCE-DRUG NAME=APR-246 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCC1(CO)C(=O)C2CCN1CC2 INCHI=InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 INCHIAUX=BGBNULCRKBVAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147828 SCANS=18104 42.033764 1.804 44.049358 1.326 45.033394 1.667 53.038506 0.401 55.017685 1.856 55.0541 4.436 56.049328 1.505 58.064991 0.463 67.054024 3.752 68.049255 2.062 69.033279 0.715 69.069763 0.517 70.064896 1.213 71.048851 0.792 77.03849 0.65 79.053963 1.327 80.049294 2.169 81.056824 0.401 81.069664 1.759 82.064903 7.178 83.049133 0.464 83.072769 0.562 83.085609 0.385 84.075401 0.39 84.080551 7.247 86.059792 0.636 91.054016 2.506 92.049583 0.47 93.057587 0.473 93.069641 4.842 94.064919 2.927 95.048973 0.886 95.085205 1.164 96.080544 5.908 97.064735 0.44 98.059631 0.596 105.069855 0.918 106.064957 0.449 107.072762 0.51 108.080551 3.89 109.064888 0.489 109.088371 1.028 110.05986 8.021 110.096222 5.4 112.075531 1.7 112.111732 0.439 117.057167 1.151 120.071732 0.391 120.080666 5.913 121.088455 6.519 122.059898 2.495 122.096275 9.649 124.112076 1.104 132.080536 1.21 138.066071 0.53 138.091187 100.0 138.100922 2.018 140.106934 5.08 142.086151 1.601 150.091202 6.958 154.122604 0.937 168.102051 7.488 170.11763 4.511 173.525787 0.44 182.117813 2.534 200.128372 10.69 END IONS BEGIN IONS TITLE=CCMSLIB00010147829 PEPMASS=276.098 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=MCE-DRUG NAME=Metronidazole benzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 INCHI=InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 INCHIAUX=CUUCCLJJOWSASK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147829 SCANS=18105 41.038635 0.085 42.03389 0.092 50.015156 1.11 51.020741 0.067 51.022957 38.743 51.025597 0.109 53.038612 3.435 55.01791 0.104 65.038528 0.076 67.054199 0.149 75.02298 0.104 76.030838 0.049 77.038551 44.123001 77.040688 0.78 77.043419 0.066 79.021019 0.119 81.033455 0.161 90.947723 0.104 95.042587 0.061 95.04911 50.070999 95.052071 0.691 95.055222 0.129 97.053383 0.087 105.021103 0.06 105.024757 0.15 105.029633 0.356 105.033432 98.027 105.037193 0.87 105.03997 0.137 105.044678 6.848 105.050308 0.35 105.054855 0.158 106.041702 0.044 118.065163 0.219 148.052017 0.069 149.031418 0.279 149.03862 0.058 149.042435 0.063 149.046417 0.077 149.052643 0.675 149.059692 100.0 149.066727 0.724 149.069901 0.892 149.074921 0.075 149.078964 0.062 149.081406 0.347 149.087875 0.409 149.095963 0.174 149.715622 0.129 173.521515 0.087 173.526367 0.092 195.949005 0.138 197.944565 0.127 276.098969 0.35 END IONS BEGIN IONS TITLE=CCMSLIB00010147830 PEPMASS=276.098 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=MCE-DRUG NAME=Metronidazole benzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 INCHI=InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 INCHIAUX=CUUCCLJJOWSASK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147830 SCANS=18106 51.022934 0.394 53.03846 0.767 77.038597 2.05 79.021019 0.208 90.947723 0.183 95.048927 13.866 95.055595 0.226 105.024384 0.263 105.03331 74.916 105.04277 1.655 105.045639 1.914 105.050308 0.612 105.054855 0.276 149.031418 0.488 149.059662 100.0 149.070221 1.563 149.081406 0.607 149.087875 0.717 149.095963 0.306 173.521515 0.153 173.526367 0.161 195.949005 0.242 197.944565 0.222 276.098969 0.613 END IONS BEGIN IONS TITLE=CCMSLIB00010147831 PEPMASS=276.098 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=MCE-DRUG NAME=Metronidazole benzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 INCHI=InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 INCHIAUX=CUUCCLJJOWSASK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147831 SCANS=18107 51.022934 0.525 53.03846 1.023 77.038422 2.736 90.947723 0.244 95.048927 18.509001 95.055595 0.302 105.024384 0.351 105.033302 100.0 105.04277 2.21 105.045639 2.555 105.050308 0.818 105.054855 0.369 149.059723 15.692 173.526367 0.215 END IONS BEGIN IONS TITLE=CCMSLIB00010147832 PEPMASS=276.098 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=MCE-DRUG NAME=Metronidazole benzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 INCHI=InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 INCHIAUX=CUUCCLJJOWSASK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147832 SCANS=18108 77.039474 0.201 79.020973 0.196 105.03347 2.039 149.031418 0.494 149.059692 100.0 149.081421 0.544 149.087967 0.725 149.095886 0.292 195.949051 0.245 197.944733 0.224 276.098969 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010147833 PEPMASS=276.098 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=MCE-DRUG NAME=Metronidazole benzoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 INCHI=InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 INCHIAUX=CUUCCLJJOWSASK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147833 SCANS=18109 77.03952 0.207 79.021057 0.208 105.033348 5.024 149.059631 100.0 149.070221 1.563 149.081406 0.607 149.087769 0.685 149.096024 0.306 173.521515 0.153 195.948914 0.149 197.944412 0.222 END IONS BEGIN IONS TITLE=CCMSLIB00010147834 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147834 SCANS=18110 65.038261 0.624 68.996735 1.52 115.05397 10.537 130.06485 0.863 139.054092 5.187 140.049194 0.842 140.061874 1.442 141.069702 11.4 142.06459 0.569 149.708755 0.685 149.713226 1.466 149.717438 1.401 149.720718 0.961 150.046295 0.542 151.054016 6.561 152.061722 1.941 153.057144 1.564 153.069778 0.628 154.064789 1.818 155.072723 1.147 166.065125 6.694 167.05661 0.564 167.072922 25.951 168.056641 1.189 168.080841 16.76 169.064774 9.471 170.060135 1.0 173.519379 0.751 173.522964 0.853 173.528717 0.798 177.057297 3.801 178.065201 3.188 179.060211 1.841 180.05687 0.75 195.068192 1.58 196.052963 1.888 196.075668 49.965 196.091965 0.588 197.059708 6.642 207.068008 3.183 223.062866 3.892 224.070847 100.0 266.081604 6.032 402.135376 1.262 END IONS BEGIN IONS TITLE=CCMSLIB00010147835 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147835 SCANS=18111 168.080811 1.832 173.522476 1.465 173.529083 1.511 196.076035 23.054001 197.059845 2.759 207.069427 1.504 223.063202 1.593 224.070984 100.0 266.081604 11.42 402.135376 2.389 END IONS BEGIN IONS TITLE=CCMSLIB00010147836 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147836 SCANS=18112 168.080811 2.173 173.52803 1.573 196.076035 27.341 197.059845 3.273 207.069427 1.784 223.063202 1.889 224.071167 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147837 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147837 SCANS=18113 173.522476 1.811 224.070953 100.0 266.081573 14.116 402.135376 2.953 END IONS BEGIN IONS TITLE=CCMSLIB00010147838 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147838 SCANS=18114 173.530014 1.511 224.070847 100.0 266.081696 4.675 END IONS BEGIN IONS TITLE=CCMSLIB00010147839 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147839 SCANS=18115 45.685768 0.265 50.014957 0.194 51.022739 2.458 55.054157 0.896 57.013287 1.256 59.02898 0.22 63.022652 1.099 67.054077 1.618 69.06971 0.516 74.014786 0.414 75.022568 6.613 76.01767 0.273 76.030403 0.228 77.038223 1.994 79.054054 0.422 81.01326 0.469 81.069717 0.694 83.028793 2.43 87.022583 0.886 89.038307 0.407 91.053902 5.099 93.057114 0.866 93.069778 0.508 95.028725 0.392 95.048775 1.315 95.085373 1.919 98.014748 0.608 99.022598 0.638 100.017853 0.231 101.038208 6.572 102.033394 0.393 102.045967 0.236 103.053864 1.049 105.013268 0.205 105.044434 0.272 105.069641 0.23 107.028816 2.765 107.08532 0.18 108.036636 1.773 109.044418 0.578 109.101006 0.631 110.014862 0.266 111.022621 0.319 113.038841 1.509 115.054024 0.421 117.069717 0.655 119.048798 8.664 119.08548 0.332 120.036743 0.358 120.043869 0.194 121.044464 2.563 122.014626 0.265 122.03994 0.312 123.022682 0.37 123.034904 1.191 123.060356 0.514 124.055489 2.751 125.038147 0.883 126.010323 1.467 126.033562 0.438 126.046051 0.729 127.053909 2.468 128.026001 1.936 128.049103 8.189 129.044327 10.784 130.0401 0.45 130.064911 0.973 131.028885 1.024 131.072479 0.149 132.024109 0.182 132.036728 0.191 133.044525 10.082 134.039795 1.963 134.052277 0.463 135.047638 4.574 136.05571 0.547 137.038315 0.519 139.03038 0.151 139.053986 1.01 140.049225 0.954 144.04425 0.262 145.044586 0.34 145.064636 2.01 146.03978 4.509 146.052521 1.216 146.059982 0.614 147.047607 0.393 147.060257 0.299 148.027512 0.555 148.055466 100.0 148.067291 0.389 148.077148 0.956 148.083115 0.809 148.090881 0.33 149.038284 0.477 149.063431 0.175 149.709534 0.316 149.712326 0.298 149.715164 0.445 149.717285 0.254 149.720261 0.362 150.046219 2.751 150.071136 10.266 150.085419 0.217 151.054047 1.062 152.050003 0.187 152.061829 1.655 152.086884 0.259 154.005203 0.613 154.039749 0.751 154.050125 0.206 154.064926 11.609 154.079514 0.203 155.06012 0.913 156.036942 0.189 157.044525 3.031 158.039795 2.089 159.047394 0.233 160.040268 0.162 160.055511 12.305 160.066772 0.253 161.038574 0.284 161.063354 7.387 162.04657 0.187 162.071289 1.132 163.054214 0.815 164.049438 1.095 164.062241 0.169 165.069916 0.56 166.041748 0.221 166.065109 1.788 167.072861 0.924 168.036865 0.301 168.080856 0.444 169.064728 0.345 170.052643 1.699 172.055649 3.698 173.063538 0.868 173.518661 0.251 173.520096 0.283 173.523727 0.297 173.5271 0.271 173.530228 0.231 173.532486 0.172 174.046143 0.202 174.053421 0.159 174.071472 23.965 175.079102 0.395 177.057373 0.313 178.065033 0.689 180.080536 0.654 181.044617 0.54 183.044556 0.203 183.060593 0.804 184.052521 0.166 184.055771 5.57 185.063568 4.996 186.071274 2.395 187.079285 0.332 188.087036 2.748 190.065292 0.291 198.071243 3.369 199.079163 0.803 200.086853 3.143 201.094696 0.187 202.102661 0.155 209.063873 0.235 210.070663 0.293 212.086975 1.434 213.094635 0.637 214.102722 0.903 226.102753 1.176 227.110565 0.648 228.092041 0.17 228.118317 16.677999 256.149536 2.455 284.144684 0.735 411.163208 11.406 END IONS BEGIN IONS TITLE=CCMSLIB00010147840 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147840 SCANS=18116 45.685768 0.757 55.054157 2.555 67.054077 4.615 69.06971 1.471 79.054054 1.203 81.069717 1.979 91.054047 9.423 93.057114 2.469 93.069778 1.448 95.085373 5.472 105.069641 0.656 107.08532 0.515 109.101006 1.799 117.069717 1.867 119.08548 0.947 124.055542 7.846 126.010323 4.182 128.026001 5.521 130.065186 0.559 131.072479 0.424 135.047867 1.295 136.05571 1.561 139.03038 0.43 148.055588 100.0 148.067429 0.538 148.083191 0.733 150.071228 9.2 152.086884 0.737 154.005203 1.748 154.064743 0.436 160.040268 0.461 160.055542 11.704 161.0634 6.045 162.071274 3.228 166.041748 0.631 172.055893 1.131 173.519424 0.667 173.523087 0.775 173.530212 0.514 174.053421 0.455 174.071442 19.087999 175.078949 1.126 183.044556 0.578 184.052521 0.473 185.063568 2.23 186.071365 6.829 187.079285 0.946 188.087036 7.838 198.071396 1.56 199.079208 1.535 200.08696 7.954 201.094696 0.535 202.102661 0.442 212.087051 0.737 213.094467 0.843 214.102722 2.575 226.102814 3.354 227.110855 0.905 228.092041 0.486 228.118347 14.961 256.149536 7.0 284.144684 2.097 411.163208 32.528 END IONS BEGIN IONS TITLE=CCMSLIB00010147841 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147841 SCANS=18117 55.054157 2.555 67.054077 4.615 69.06971 1.471 79.054054 1.203 81.069717 1.979 91.054047 9.423 93.057114 2.469 93.069778 1.448 95.085373 5.472 105.069641 0.656 107.08532 0.515 109.101006 1.799 117.069717 1.867 119.08548 0.947 124.055542 7.846 126.010323 4.182 128.026001 5.521 130.065186 0.559 131.072479 0.424 135.047867 1.295 136.05571 1.561 139.03038 0.43 148.055588 100.0 148.067429 0.538 148.083191 0.733 150.071228 9.2 152.086884 0.737 154.005203 1.748 154.064743 0.436 160.040268 0.461 160.055542 11.704 161.0634 6.045 162.071274 3.228 166.041748 0.631 172.055893 1.131 173.519424 0.667 173.523087 0.775 173.530212 0.514 174.053421 0.455 174.071442 19.087999 175.078949 1.126 183.044556 0.578 184.052521 0.473 185.063568 2.23 186.071365 6.829 187.079285 0.946 188.087036 7.838 198.071396 1.56 199.079208 1.535 200.08696 7.954 201.094696 0.535 202.102661 0.442 212.087051 0.737 213.094467 0.843 214.102722 2.575 226.102814 3.354 227.110855 0.905 228.092041 0.486 228.118347 14.961 256.149536 7.0 284.144684 2.097 411.162689 2.254 END IONS BEGIN IONS TITLE=CCMSLIB00010147843 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147843 SCANS=18119 55.054188 2.555 67.054123 4.137 69.06971 1.366 79.054077 1.188 81.069756 1.831 91.054077 9.423 93.057144 2.469 93.069702 1.448 95.085396 4.993 105.069641 0.656 107.08532 0.515 109.100922 1.799 117.069748 1.647 119.085548 0.788 124.05558 7.846 126.010345 4.182 128.026016 5.49 130.065186 0.559 131.072479 0.424 135.047836 1.106 136.055542 1.561 139.03038 0.43 148.055573 100.0 148.08313 0.733 150.071259 9.133 152.08667 0.602 154.00502 1.67 154.064743 0.436 160.040268 0.461 160.055557 11.704 161.06337 6.045 162.071136 3.228 166.041351 0.631 172.05574 1.131 174.053421 0.455 174.071411 19.087999 175.078735 1.126 184.052521 0.473 185.063721 2.23 186.071304 6.253 187.079041 0.946 188.087036 7.838 198.071228 1.56 199.079071 1.535 200.086823 7.954 201.094696 0.535 202.102661 0.442 212.086594 0.737 213.094284 0.842 214.102753 2.385 226.102737 3.354 227.111359 0.724 228.092041 0.486 228.118286 14.605 256.149445 6.195 284.144562 1.73 411.162384 2.012 END IONS BEGIN IONS TITLE=CCMSLIB00010147845 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147845 SCANS=18121 55.01786 0.502 65.038574 0.537 68.997017 1.254 91.054123 0.37 95.049034 0.4 115.054123 8.298 128.061935 0.536 130.065048 0.752 139.054077 4.346 140.049271 0.913 140.06189 1.032 141.069778 9.554 142.065079 0.583 144.044128 0.598 149.708572 0.465 149.712631 0.533 149.715591 2.807 149.718689 1.102 149.730988 0.379 151.054123 2.842 152.062012 1.731 153.057205 1.692 153.069855 0.446 154.065018 1.63 155.072906 0.631 166.065033 5.662 167.072906 25.26 168.056885 1.321 168.080704 13.642 169.064743 11.629 170.060104 0.87 173.519028 1.073 173.52153 0.658 173.523773 1.23 173.526031 0.916 177.057404 3.699 178.065125 2.557 179.060318 2.068 179.072998 0.674 195.067795 1.274 196.05188 1.466 196.075562 48.889 197.059631 5.517 207.067917 2.298 223.06282 4.009 224.057541 0.635 224.070587 100.0 266.081329 5.516 402.133148 1.298 END IONS BEGIN IONS TITLE=CCMSLIB00010147846 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147846 SCANS=18122 173.519028 2.095 196.0755 21.113001 197.05983 2.963 207.068085 1.475 223.063004 2.095 224.070663 100.0 266.081329 10.764 402.133148 2.533 END IONS BEGIN IONS TITLE=CCMSLIB00010147847 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147847 SCANS=18123 196.0755 27.919001 197.05983 3.918 207.068085 1.95 223.063004 2.77 224.070663 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147848 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147848 SCANS=18124 173.519577 2.635 224.070724 100.0 266.081238 14.131 402.133148 3.326 END IONS BEGIN IONS TITLE=CCMSLIB00010147849 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147849 SCANS=18125 173.518509 2.095 224.070618 100.0 266.081604 3.778 END IONS BEGIN IONS TITLE=CCMSLIB00010147850 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147850 SCANS=18126 45.683216 0.224 45.685699 0.351 50.015053 0.123 51.022903 2.118 53.038548 0.169 55.054192 0.971 57.013435 1.012 59.029045 0.175 63.022816 1.012 67.054085 1.513 69.069679 0.597 74.014954 0.36 75.022797 5.915 76.018013 0.232 76.030609 0.25 77.038445 0.669 79.054001 0.519 81.013336 0.474 81.06971 0.615 83.028992 2.292 86.014915 0.132 87.022766 0.813 88.017998 0.113 89.038437 0.317 91.054092 5.136 93.057198 1.063 93.069778 0.547 95.029083 0.192 95.049004 2.025 95.085411 1.935 96.04425 0.096 97.044579 0.102 98.014954 0.597 99.022789 0.547 100.018044 0.201 100.030617 0.163 101.038475 3.172 102.033669 0.324 102.046326 0.206 103.054092 0.945 105.013359 0.168 105.044617 0.328 105.070358 0.218 107.028984 2.596 107.085472 0.156 108.036819 1.545 109.044685 0.472 109.101082 0.584 110.01487 0.19 111.022758 0.271 113.039124 1.258 114.033722 0.131 115.054092 0.362 117.069832 0.679 119.049026 10.428 119.08548 0.292 120.03688 0.312 120.044258 0.246 121.044678 1.946 122.014908 0.235 122.039963 0.234 123.022751 0.288 123.035164 0.941 123.06028 0.475 124.030632 0.096 124.055611 2.696 125.038414 0.615 126.010361 1.692 126.033638 0.33 126.046227 0.588 127.041412 0.114 127.054047 2.339 128.026077 2.033 128.049316 7.799 129.044556 10.349 130.03981 0.361 130.064957 0.997 131.028992 1.245 132.024353 0.12 132.036728 0.111 133.044647 9.789 134.039932 1.564 134.052475 0.332 135.047745 4.427 136.05571 0.467 137.038437 0.433 138.033585 0.098 138.046265 0.169 139.054108 0.942 140.049332 0.847 143.049011 0.21 144.036835 0.261 144.04422 0.336 145.044647 0.289 145.064651 2.012 146.039932 3.524 146.052429 1.257 146.059891 0.877 147.047775 0.323 147.060318 0.268 148.045624 0.188 148.048416 0.563 148.055542 100.0 148.058334 0.937 148.060944 0.783 148.065308 0.695 148.068237 0.137 148.083344 0.288 149.038437 0.351 149.058838 0.108 149.063477 0.157 149.710846 0.133 149.713181 0.181 149.716599 0.356 149.719437 0.122 149.723602 0.108 149.726761 0.117 150.046249 2.306 150.071213 10.127 151.054062 0.351 152.050171 0.497 152.06189 1.743 152.086761 0.289 153.04451 0.134 153.069748 0.216 154.005341 0.717 154.03978 0.657 154.064911 13.192 155.028946 0.103 155.06015 1.122 156.036728 0.144 157.044586 2.95 158.039856 2.001 158.052338 0.107 159.047775 0.173 159.060089 0.089 160.040283 0.185 160.055511 11.633 161.038345 0.298 161.063385 6.644 162.046204 0.196 162.071228 1.185 163.054169 0.736 164.049393 0.977 165.057068 0.155 165.069794 0.515 166.04158 0.286 166.065033 1.593 167.072815 0.878 168.03685 0.24 168.080643 0.518 169.064636 0.69 170.05249 1.918 170.059723 0.171 171.060257 0.174 172.055603 3.582 173.050888 0.185 173.063461 0.775 173.522125 0.25 173.524628 0.342 173.531921 0.196 174.046249 0.154 174.053818 0.185 174.062469 0.199 174.071365 23.658001 175.041367 0.11 175.079285 0.382 176.061966 0.159 177.057251 0.313 178.065048 0.511 179.060349 0.096 180.080673 0.606 181.044708 0.484 182.052673 0.21 183.06041 0.934 184.052017 0.169 184.055634 5.797 185.063446 5.647 186.071335 2.548 187.079025 0.341 188.049316 0.173 188.087051 2.966 189.069763 0.131 190.064987 0.351 191.072739 0.2 192.080444 0.137 196.055588 0.11 197.063248 0.173 198.071167 3.675 199.07901 0.691 200.086838 2.695 202.102554 0.266 209.063416 0.169 210.071259 0.162 211.078888 0.266 212.086838 1.328 213.094879 0.544 214.102966 0.833 226.102676 1.344 227.110321 0.655 228.104828 0.116 228.118286 16.867001 228.131485 0.106 256.149536 2.573 284.144836 0.771 411.162872 15.824 END IONS BEGIN IONS TITLE=CCMSLIB00010147851 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147851 SCANS=18127 45.683216 0.613 45.685699 0.961 55.054192 2.658 67.054085 4.138 69.069679 1.633 79.054001 1.42 81.06971 1.684 91.054077 8.245 93.057198 2.907 93.069778 1.496 95.085411 5.293 105.070358 0.596 107.085472 0.428 109.101082 1.598 117.069862 1.857 119.08548 0.8 124.055626 7.375 126.010361 4.628 128.026077 5.563 130.064865 0.508 135.047791 1.454 136.05574 1.279 147.047745 0.538 148.055603 100.0 148.065689 1.902 148.083344 0.788 150.071289 8.929 152.086761 0.792 154.005341 1.962 154.065948 0.543 160.040283 0.507 160.055603 10.781 161.063538 5.95 162.071274 3.243 166.04158 0.781 172.055893 1.094 173.524612 0.936 173.531921 0.537 174.053818 0.506 174.071457 19.834 175.079285 1.045 184.052017 0.462 185.063599 2.294 186.071365 6.97 187.079102 0.932 188.087051 8.113 198.071411 1.94 199.079102 1.405 200.086899 7.372 202.102554 0.727 212.086975 0.782 213.095108 1.134 214.102966 2.279 226.102722 3.676 227.110352 0.958 228.1185 15.063 256.149536 7.039 284.144836 2.109 411.162872 43.290001 END IONS BEGIN IONS TITLE=CCMSLIB00010147852 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147852 SCANS=18128 55.054192 2.658 67.054085 4.138 69.069679 1.633 79.054001 1.42 81.06971 1.684 91.054077 8.245 93.057198 2.907 93.069778 1.496 95.085411 5.293 105.070358 0.596 107.085472 0.428 109.101082 1.598 117.069862 1.857 119.08548 0.8 124.055626 7.375 126.010361 4.628 128.026077 5.563 130.064865 0.508 135.047791 1.454 136.05574 1.279 147.047745 0.538 148.055603 100.0 148.065689 1.902 148.083344 0.788 150.071289 8.929 152.086761 0.792 154.005341 1.962 154.065948 0.543 160.040283 0.507 160.055603 10.781 161.063538 5.95 162.071274 3.243 166.04158 0.781 172.055893 1.094 173.524612 0.936 174.053818 0.506 174.071457 19.834 175.079285 1.045 184.052017 0.462 185.063599 2.294 186.071365 6.97 187.079102 0.932 188.087051 8.113 198.071411 1.94 199.079102 1.405 200.086899 7.372 202.102554 0.727 212.086975 0.782 213.095108 1.134 214.102966 2.279 226.102722 3.676 227.110352 0.958 228.1185 15.063 256.149536 7.039 284.144836 2.109 411.163269 3.061 END IONS BEGIN IONS TITLE=CCMSLIB00010147853 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147853 SCANS=18129 45.683216 1.417 45.685699 2.22 173.531921 1.24 411.162842 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147854 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147854 SCANS=18130 55.054272 2.658 67.054184 4.138 69.069786 1.489 79.054138 1.42 81.069778 1.547 91.054207 8.245 93.05732 2.907 93.069977 1.382 95.085541 5.293 105.070358 0.596 109.101212 1.598 117.070061 1.724 119.085693 0.8 124.055794 7.375 126.010544 4.628 128.026215 5.563 135.047989 0.856 136.055847 1.279 148.055817 100.0 148.083527 0.692 150.071411 8.929 152.087021 0.77 154.005585 1.962 160.05574 10.489 161.06369 5.95 162.071426 3.243 166.041626 0.781 172.056152 0.696 173.524582 0.565 174.071671 19.834 175.079498 1.045 185.063934 2.109 186.071548 6.194 187.079376 0.895 188.087265 7.933 198.071594 1.545 199.079208 1.405 200.087128 6.757 202.102615 0.727 212.086945 0.777 213.094971 0.768 214.103195 2.279 226.102966 2.948 227.110352 0.637 228.118668 15.036 256.149689 7.039 284.144928 2.107 411.163239 2.595 END IONS BEGIN IONS TITLE=CCMSLIB00010147855 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147855 SCANS=18131 40.030807 0.226 41.038628 0.332 42.010059 0.063 42.033855 0.061 43.01786 0.243 43.054268 0.165 44.01313 0.598 50.015114 0.379 51.022945 6.887 52.03075 0.135 53.002193 0.489 53.038593 0.473 54.010036 0.065 55.017845 3.105 55.054203 0.927 56.049496 0.044 57.033482 0.124 57.069828 0.464 58.028713 1.366 63.022881 0.106 64.030769 0.049 65.038536 10.007 65.040558 0.103 66.009972 0.13 66.046356 32.852001 66.048393 0.274 67.017754 0.117 67.054153 0.995 68.025627 0.129 69.033455 0.124 69.069778 1.653 70.065086 0.204 71.049118 0.05 71.085442 0.199 72.044312 0.046 72.080696 0.156 76.030678 0.063 77.038528 1.58 79.017776 0.643 79.054138 1.834 81.033447 0.074 81.069771 0.746 82.004929 0.063 82.065079 0.146 83.049141 0.049 83.085442 0.162 84.080719 0.185 86.059967 0.155 91.054138 1.223 93.033455 0.914 93.069771 0.41 94.037308 0.099 94.04126 42.917 94.043999 0.717 94.04686 0.095 94.049942 0.042 94.065041 0.091 95.04908 2.178 95.085426 0.2 96.080727 0.047 97.064697 0.352 98.06002 0.078 98.096405 0.043 100.075607 0.389 103.054131 0.07 105.033485 0.429 105.044701 0.318 105.069809 1.022 107.049088 0.557 107.085442 0.375 109.064766 0.233 109.101097 0.763 111.044075 0.056 111.080338 0.115 111.116737 0.224 112.075562 0.058 114.09124 0.542 121.028358 0.225 121.101051 0.049 122.030899 0.142 122.036163 29.315001 122.038383 0.395 122.041283 0.194 122.044312 0.092 123.11676 0.196 126.091248 0.464 126.127693 0.095 128.106979 0.048 128.143372 0.052 133.101105 0.843 135.044098 0.229 135.11673 0.89 137.027695 0.094 137.034576 0.274 137.03949 0.05 137.042648 0.046 137.049881 0.111 137.053207 0.503 137.059631 100.0 137.062134 0.958 137.064728 0.733 137.067932 0.275 137.071167 0.106 137.075043 0.038 137.078979 0.544 137.084183 0.401 137.091278 0.181 138.062683 0.037 138.127686 0.821 147.116776 0.119 149.712067 0.052 149.716446 0.144 149.719604 0.153 151.111664 0.348 153.127274 1.468 154.158966 0.06 164.143265 0.055 165.12735 0.103 170.153992 2.786 173.521027 0.099 173.523529 0.104 182.153992 7.561 306.206818 2.061 END IONS BEGIN IONS TITLE=CCMSLIB00010147856 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147856 SCANS=18132 41.038605 0.182 43.017769 0.484 55.017731 0.254 55.054073 0.522 57.069698 0.317 58.028603 0.406 65.038391 0.329 66.046227 0.565 67.054039 0.774 69.069656 1.767 77.038567 0.174 79.053978 1.553 81.069649 1.428 91.053986 1.216 93.069695 0.818 94.0411 4.905 95.048904 0.392 95.085304 0.232 97.064644 0.262 105.033485 0.178 105.069794 0.241 107.049042 0.732 107.085426 0.658 109.064781 0.408 109.101051 0.54 114.091171 0.531 122.036087 17.073999 122.044342 0.184 126.091209 0.528 133.101135 0.967 135.044342 0.204 135.116714 1.066 137.027695 0.188 137.034653 0.547 137.059601 100.0 137.079041 1.085 137.084183 0.799 137.091278 0.362 147.116867 0.203 149.719986 0.305 151.111679 0.6 153.127243 2.931 165.127258 0.205 170.154007 5.561 173.521027 0.198 173.522522 0.175 182.154037 11.14 306.206818 4.113 END IONS BEGIN IONS TITLE=CCMSLIB00010147857 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147857 SCANS=18133 41.038605 0.22 43.017769 0.583 55.017731 0.306 55.054073 0.63 57.069698 0.383 58.028603 0.489 65.038391 0.397 66.046227 0.68 67.054039 0.933 69.069664 2.129 77.038567 0.209 79.053978 1.871 81.069664 1.721 91.053986 1.465 93.069695 0.986 94.0411 5.912 95.048904 0.473 95.085266 0.28 97.064644 0.316 105.033485 0.215 105.069794 0.29 107.049042 0.882 107.085426 0.793 109.064781 0.492 109.101051 0.55 122.036087 20.577999 122.044342 0.222 135.044342 0.246 135.116989 0.536 137.034668 0.609 137.059631 100.0 137.084198 0.802 137.091156 0.27 173.52243 0.235 END IONS BEGIN IONS TITLE=CCMSLIB00010147858 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147858 SCANS=18134 109.101196 0.425 114.091301 0.383 126.091255 0.575 133.101257 0.877 135.116791 0.547 137.027695 0.205 137.034744 0.596 137.059677 100.0 137.079269 0.786 137.084396 0.797 137.091141 0.247 147.11673 0.221 151.111771 0.581 153.127289 2.191 165.127289 0.223 170.154053 6.058 173.520096 0.204 173.522522 0.19 182.154068 12.136 306.206696 4.481 END IONS BEGIN IONS TITLE=CCMSLIB00010147859 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147859 SCANS=18135 69.069603 0.314 81.06955 0.206 95.085358 0.172 107.085411 0.202 109.100945 0.54 114.09108 0.531 122.036316 0.179 126.091156 0.483 133.101028 0.967 135.116577 1.066 137.034546 0.526 137.059494 100.0 137.078888 1.085 137.083984 0.799 137.091431 0.362 147.11705 0.162 149.719986 0.305 151.111603 0.6 153.127197 2.931 165.127213 0.169 170.153961 3.549 173.520508 0.198 182.154007 6.865 306.207458 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147860 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147860 SCANS=18136 41.038605 0.22 43.017769 0.583 55.017731 0.306 55.054073 0.63 57.069698 0.383 58.028603 0.489 65.038391 0.397 66.046227 0.68 67.054039 0.933 69.069679 2.129 77.038567 0.209 79.053986 1.871 81.069672 1.721 91.054001 1.465 93.069695 0.986 94.041115 5.912 95.048904 0.473 95.085266 0.28 97.064644 0.316 105.033485 0.215 105.069794 0.29 107.049042 0.882 107.085426 0.793 109.064781 0.492 109.101051 0.55 122.036102 20.577999 122.044342 0.222 135.044342 0.246 135.116989 0.536 137.034668 0.609 137.059647 100.0 137.084198 0.802 137.091156 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010147861 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147861 SCANS=18137 109.101196 0.425 114.091301 0.383 126.091255 0.575 133.101257 0.877 135.116791 0.547 137.027695 0.205 137.034744 0.596 137.059692 100.0 137.079269 0.786 137.084396 0.797 137.091141 0.247 147.11673 0.221 151.111771 0.581 153.127335 2.191 165.127289 0.223 170.154037 6.058 173.520096 0.204 182.154053 12.136 306.206635 4.481 END IONS BEGIN IONS TITLE=CCMSLIB00010147862 PEPMASS=306.206 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=MCE-DRUG NAME=Zucapsaicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- INCHIAUX=YKPUWZUDDOIDPM-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147862 SCANS=18138 69.069603 0.314 81.06955 0.206 95.085358 0.172 107.085411 0.202 109.100945 0.54 114.09108 0.531 122.036316 0.179 126.091156 0.483 133.100983 0.967 135.116638 1.066 137.034546 0.526 137.059494 100.0 137.078888 1.085 137.083984 0.799 137.091431 0.362 147.11705 0.162 149.719986 0.305 151.111603 0.6 153.127182 2.931 165.127213 0.169 170.153931 3.549 182.154022 6.865 306.207458 0.712 END IONS BEGIN IONS TITLE=CCMSLIB00010147863 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147863 SCANS=18139 42.033882 0.505 43.041767 0.1 44.049435 0.32 51.022919 0.025 56.049366 0.268 58.06496 40.084999 58.068649 1.043 58.071724 0.434 58.079556 0.046 63.022881 0.089 64.030685 0.019 65.038528 0.306 66.046349 0.015 70.065002 0.113 71.072769 0.619 74.930687 0.04 84.080696 0.166 85.088562 0.08 86.089821 0.104 86.096092 100.0 86.101868 2.099 86.105515 1.83 86.108276 1.042 86.111885 0.379 86.115326 0.219 86.118866 0.12 86.122536 0.084 89.03849 0.264 90.046318 0.296 91.054092 2.223 91.061066 0.04 118.041206 0.242 118.065094 0.015 145.076218 0.032 146.047424 0.882 146.082794 0.036 147.055313 0.061 149.690308 0.017 149.693695 0.015 149.703979 0.032 149.707596 0.043 149.712006 0.047 149.714966 0.08 149.718292 0.056 149.722214 0.053 149.725861 0.04 149.729431 0.029 149.732941 0.021 149.739578 0.015 159.055557 0.039 173.522141 0.029 173.52446 0.037 174.074249 0.014 174.078903 1.381 174.09668 0.036 187.08696 0.073 219.137115 0.379 237.102585 0.119 265.109222 0.04 265.134003 3.742 310.191803 11.4 310.276855 0.07 316.665527 0.044 316.715454 0.051 316.749573 0.063 316.80069 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010147864 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147864 SCANS=18140 42.033882 0.505 43.041767 0.1 44.049435 0.32 56.049366 0.268 58.06496 40.084999 58.068649 1.043 58.071724 0.434 58.073719 0.175 58.079556 0.046 70.064995 0.113 71.072769 0.619 74.930687 0.04 84.080704 0.166 85.088577 0.08 86.089821 0.104 86.096092 100.0 86.101868 2.099 86.105515 1.83 86.108276 1.042 86.111885 0.379 86.115326 0.219 86.118866 0.12 86.122536 0.084 90.046249 0.097 91.05407 2.223 91.061066 0.04 118.041206 0.242 145.07663 0.032 146.047485 0.882 146.082794 0.036 147.055313 0.061 159.055557 0.039 173.524124 0.037 174.079041 1.381 174.09668 0.036 187.087051 0.073 219.137177 0.379 237.102844 0.119 265.109222 0.04 265.134125 3.742 310.191803 11.4 310.276855 0.07 316.665527 0.044 316.715454 0.051 316.749573 0.063 316.80069 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010147865 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147865 SCANS=18141 42.033833 0.822 43.041676 0.163 44.049419 0.521 56.049366 0.437 58.064957 65.348 58.068584 1.7 58.07172 0.707 58.073719 0.285 58.079556 0.075 70.064995 0.185 71.072777 1.009 74.930687 0.064 84.080681 0.271 85.088577 0.13 86.089821 0.17 86.096176 100.0 86.101875 1.452 86.105652 1.585 86.108253 1.018 86.111992 0.371 86.115334 0.194 86.119087 0.098 86.122589 0.088 90.046249 0.157 91.054054 3.624 91.061066 0.066 118.041206 0.394 145.07663 0.052 146.047485 1.438 146.082794 0.058 147.055313 0.099 159.055557 0.064 173.523804 0.053 174.079071 2.252 174.09668 0.059 187.086578 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010147866 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147866 SCANS=18142 42.034035 0.093 43.04184 0.047 44.049553 0.041 58.064995 8.142 58.068394 0.186 58.071751 0.097 71.072739 0.058 84.080795 0.044 86.096138 100.0 86.101768 1.546 86.105659 1.411 86.108276 1.042 86.111938 0.341 86.115326 0.219 86.118896 0.12 86.122559 0.08 91.0541 0.642 174.079071 1.105 187.087311 0.073 219.13739 0.379 237.102844 0.119 265.109222 0.04 265.13446 2.799 310.192535 0.83 316.749573 0.063 316.80069 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010147867 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147867 SCANS=18143 42.034065 0.073 43.041904 0.048 58.064899 3.251 58.070061 0.099 86.095978 100.0 86.101944 2.505 86.105316 2.184 86.108284 0.895 86.111771 0.453 86.115318 0.195 86.11869 0.118 86.122475 0.101 91.054245 0.077 173.524414 0.044 174.07872 0.207 219.136841 0.299 265.133881 4.467 310.191742 13.608 310.276855 0.083 316.665527 0.053 316.715454 0.061 END IONS BEGIN IONS TITLE=CCMSLIB00010147868 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147868 SCANS=18144 42.033836 0.822 43.041676 0.163 44.049423 0.521 56.049366 0.437 58.064957 65.348 58.068443 1.7 58.070107 1.402 58.071716 0.707 58.073719 0.285 58.075687 0.131 58.079556 0.075 70.064995 0.185 71.072769 1.009 74.930687 0.064 84.080681 0.271 85.088577 0.13 86.089821 0.17 86.096176 100.0 86.101891 1.452 86.105652 1.585 86.108261 1.018 86.111992 0.371 86.115334 0.194 86.119087 0.098 86.122589 0.088 90.046249 0.157 91.054062 3.624 91.061066 0.066 118.041206 0.394 145.07663 0.052 146.047501 1.438 146.082794 0.058 147.055313 0.099 159.055557 0.064 173.523804 0.053 174.079071 2.252 174.09668 0.059 187.086578 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010147869 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147869 SCANS=18145 42.034035 0.093 43.04184 0.047 44.049553 0.041 58.065006 8.142 58.068394 0.186 58.070164 0.149 58.071751 0.097 71.072739 0.058 84.080795 0.044 86.096146 100.0 86.10173 1.546 86.105682 1.411 86.108284 1.042 86.111931 0.341 86.115326 0.219 86.118896 0.12 86.122559 0.08 91.054123 0.642 174.079117 1.105 187.087311 0.073 219.137375 0.379 237.102844 0.119 265.109222 0.04 265.134552 2.799 310.192688 0.83 316.749573 0.063 316.80069 0.063 END IONS BEGIN IONS TITLE=CCMSLIB00010147870 PEPMASS=310.191 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=MCE-DRUG NAME=BENZYDAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=CNBGNNVCVSKAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147870 SCANS=18146 42.034065 0.073 43.041904 0.048 58.064877 3.251 58.068493 0.08 58.070061 0.099 86.095947 100.0 86.101959 2.505 86.105293 2.184 86.108261 0.895 86.111771 0.453 86.115318 0.195 86.11869 0.118 86.122475 0.101 91.054245 0.077 173.524414 0.044 174.07872 0.207 219.13681 0.299 265.133911 4.467 310.191772 13.608 310.276855 0.083 316.665527 0.053 316.715454 0.061 END IONS BEGIN IONS TITLE=CCMSLIB00010147872 PEPMASS=289.056 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=MCE-DRUG NAME=malotilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 INCHI=InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 INCHIAUX=YPIQVCUJEKAZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147872 SCANS=18148 41.038631 0.585 42.739342 0.074 43.054279 0.453 44.979378 9.915 46.737801 0.251 51.022949 0.177 53.00219 0.07 56.979324 1.212 57.069809 0.167 57.247833 0.143 57.25132 0.135 57.987137 1.91 58.994961 0.344 68.979279 0.382 70.065109 0.166 70.994888 61.407001 70.997261 0.494 70.999214 0.133 80.979271 0.057 81.987053 0.264 84.974174 5.848 84.976364 0.082 88.075729 0.144 88.951324 1.771 100.951332 0.397 102.966965 0.296 108.974274 0.05 113.959122 0.101 114.964699 0.052 114.967003 12.111 114.969116 0.155 114.97155 0.071 118.961975 0.196 126.966957 0.608 130.962082 0.07 141.954102 0.128 141.956818 0.189 142.927994 0.153 142.935516 0.466 142.940948 0.273 142.945557 0.065 142.949615 0.061 142.952209 0.107 142.954803 0.446 142.961914 89.269997 142.964569 0.978 142.967758 0.865 142.970718 0.284 142.973801 0.109 142.976425 0.073 142.983017 0.585 142.988327 0.582 142.995773 0.198 143.003098 0.105 149.705246 0.101 149.708939 0.055 149.712326 0.127 149.715271 0.229 149.71814 0.199 149.721176 0.052 149.725098 0.067 149.728683 0.086 170.948181 0.166 170.956924 37.007999 170.964447 0.355 170.968033 0.104 170.970398 0.061 170.991058 0.153 173.524033 0.186 173.526428 0.065 173.52948 0.169 186.912125 0.289 186.921295 0.172 186.933411 0.121 186.936172 0.078 186.938965 0.207 186.941864 0.279 186.943954 0.169 186.951782 100.0 186.95694 0.054 186.959579 0.869 186.961609 0.708 186.964569 0.261 186.967346 0.133 186.975571 0.051 186.99115 0.313 187.002045 0.132 204.962448 5.617 228.930038 0.155 228.945465 0.475 228.955963 0.331 228.998871 69.418999 229.041489 0.441 229.052368 0.493 229.067413 0.199 247.00943 7.393 289.05658 2.184 289.293335 1.274 END IONS BEGIN IONS TITLE=CCMSLIB00010147873 PEPMASS=289.056 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=MCE-DRUG NAME=malotilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 INCHI=InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 INCHIAUX=YPIQVCUJEKAZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147873 SCANS=18149 41.038639 0.495 43.054302 0.481 44.979565 0.219 46.736782 0.131 57.069809 0.22 57.247833 0.188 57.25132 0.178 70.065109 0.219 70.994949 14.2 70.998444 0.268 84.974312 1.927 88.075729 0.189 88.951843 0.175 100.951363 0.275 114.967064 12.073 118.962029 0.225 141.956818 0.249 142.927994 0.201 142.935516 0.615 142.940948 0.36 142.962036 100.0 142.983017 0.771 142.988327 0.768 142.995773 0.261 143.003098 0.139 170.956955 33.872002 170.991058 0.202 173.52948 0.223 186.912125 0.381 186.921295 0.227 186.951889 59.099998 186.99115 0.413 187.002045 0.174 204.962463 7.405 228.930038 0.205 228.945465 0.626 228.955963 0.436 228.998871 91.525002 229.041489 0.582 229.052368 0.65 229.067413 0.263 247.00943 9.747 289.05658 2.879 289.293335 1.679 END IONS BEGIN IONS TITLE=CCMSLIB00010147874 PEPMASS=289.056 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=MCE-DRUG NAME=malotilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 INCHI=InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 INCHIAUX=YPIQVCUJEKAZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147874 SCANS=18150 41.038639 0.495 43.054302 0.481 44.979565 0.219 46.736782 0.131 57.069809 0.22 70.065109 0.219 70.994949 14.2 70.998444 0.268 84.974312 1.927 88.075729 0.189 88.951843 0.175 100.951363 0.275 114.967064 12.073 118.962029 0.225 142.927994 0.201 142.935516 0.615 142.940948 0.36 142.962036 100.0 142.983017 0.771 142.988327 0.768 142.995773 0.261 143.003098 0.139 170.957047 5.13 173.52948 0.223 186.95192 49.665001 186.991318 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010147875 PEPMASS=289.056 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=MCE-DRUG NAME=malotilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 INCHI=InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 INCHIAUX=YPIQVCUJEKAZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147875 SCANS=18151 57.247833 0.205 57.25132 0.195 141.956818 0.272 142.962677 0.261 170.95697 22.570999 186.912155 0.257 186.95192 33.921001 186.990662 0.198 204.962448 8.091 228.93013 0.224 228.945312 0.684 228.955948 0.476 228.99884 100.0 229.041443 0.636 229.052261 0.71 229.06749 0.287 247.009415 10.65 289.056549 3.146 289.293274 1.813 END IONS BEGIN IONS TITLE=CCMSLIB00010147876 PEPMASS=289.056 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=MCE-DRUG NAME=malotilate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 INCHI=InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 INCHIAUX=YPIQVCUJEKAZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147876 SCANS=18152 142.962357 0.811 170.95694 48.435001 170.991058 0.288 186.912109 0.545 186.921295 0.325 186.951859 84.509003 186.991241 0.591 187.002045 0.249 204.962479 7.698 228.929916 0.22 228.945663 0.718 228.955994 0.502 228.998917 100.0 229.041565 0.615 229.05249 0.779 229.067307 0.258 247.009491 4.252 289.056946 0.478 289.293396 2.401 END IONS BEGIN IONS TITLE=CCMSLIB00010147877 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147877 SCANS=18153 41.038609 0.686 42.033852 3.045 43.029148 0.128 50.015099 0.854 51.022907 8.687 52.018162 0.673 52.030731 0.579 53.03854 3.736 55.017738 6.344 56.049412 1.888 61.010426 0.235 62.014996 0.219 63.022816 1.818 64.01815 0.109 65.038467 18.097 65.040497 0.175 66.033722 4.506 67.017784 0.177 67.041512 0.432 69.044601 1.64 72.044182 0.269 76.018044 0.129 78.033669 13.145 78.035736 0.206 79.041512 38.919998 79.043602 0.702 80.049309 10.504 80.051361 0.141 82.028587 0.34 84.044273 1.699 91.054054 100.0 91.056625 0.697 91.059845 1.39 91.064255 1.41 91.067184 1.047 91.071266 0.394 92.036766 0.275 93.044594 11.229 93.04718 0.138 93.057129 2.033 94.028595 0.297 94.052383 0.815 94.064972 0.434 95.060234 2.354 96.044235 1.524 105.044579 17.017 105.047485 0.167 105.048775 0.166 105.069733 1.549 106.02861 25.976 106.035553 0.336 107.036469 4.203 108.044289 0.647 108.080719 6.234 109.052094 0.256 111.031326 1.085 119.02388 0.211 120.055542 1.358 121.032791 0.118 121.039513 62.219002 121.043617 0.688 121.047173 0.734 121.055222 0.322 121.060081 0.42 122.047356 3.008 122.071182 3.48 123.045319 0.218 123.055153 21.497 123.057343 0.213 123.060333 0.168 124.039185 1.349 132.055527 8.04 136.050461 0.124 137.034454 0.743 137.058395 2.929 138.066162 46.862 138.090912 0.284 149.712616 0.32 149.716232 0.48 149.718781 0.259 150.059113 0.267 150.066162 40.734001 150.073273 0.261 150.091263 3.85 162.091339 20.997 164.045395 0.929 164.081833 8.51 173.522415 0.379 173.526428 0.165 173.52887 0.209 174.06636 1.05 176.118317 1.353 177.102295 0.41 190.060669 0.274 192.066452 0.25 192.076706 55.514 192.084885 0.179 192.087036 0.249 192.117203 0.314 208.095825 0.512 228.113419 5.572 240.113342 6.928 281.139923 2.66 282.124054 1.293 299.070099 0.625 299.086395 0.479 299.150238 91.086998 299.213959 0.482 299.230225 0.699 END IONS BEGIN IONS TITLE=CCMSLIB00010147878 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147878 SCANS=18154 51.022835 0.982 55.0177 6.344 56.049171 0.326 61.010426 0.235 65.038338 1.527 66.033607 0.644 69.044418 0.3 72.044182 0.269 78.033554 12.002 79.041389 11.746 80.049171 6.619 84.044312 0.969 91.054031 100.0 91.059845 1.39 91.064255 1.41 91.067184 1.047 91.071266 0.394 93.044495 2.779 93.057068 2.033 94.052238 0.569 94.064896 0.434 95.060097 1.579 96.044167 1.524 105.044518 16.312 105.069733 1.549 106.02858 25.976 106.035553 0.336 107.036423 1.522 108.04425 0.4 108.080719 6.234 111.031136 0.588 120.05545 0.532 121.03949 49.398998 121.047447 0.734 121.055222 0.322 121.060081 0.42 122.04731 3.008 122.071091 1.895 123.045319 0.218 123.05513 21.497 124.039108 0.512 132.055527 8.04 137.058441 1.929 138.066208 46.862 138.090912 0.284 150.066254 29.615999 150.091263 3.85 162.091354 20.997 164.082047 1.005 173.521881 0.379 173.52887 0.209 174.066467 0.554 176.118317 1.353 177.102295 0.41 190.060669 0.274 192.076752 55.514 192.117203 0.314 208.095825 0.512 228.113419 5.572 240.113342 6.928 281.139923 2.66 282.124054 1.293 299.070099 0.625 299.086395 0.479 299.150238 91.086998 299.213959 0.482 299.230225 0.699 END IONS BEGIN IONS TITLE=CCMSLIB00010147879 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147879 SCANS=18155 55.017918 4.814 84.044273 2.463 91.054192 100.0 106.028725 22.135 108.080719 6.581 121.039627 13.744 123.055222 2.293 132.05603 2.224 138.066284 62.198002 150.066315 73.385002 150.091171 3.888 162.091476 18.406 164.082138 3.837 173.521301 2.46 192.076797 40.705002 228.114014 2.029 240.112915 3.004 299.151093 2.487 END IONS BEGIN IONS TITLE=CCMSLIB00010147880 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147880 SCANS=18156 51.022835 0.982 55.017628 6.344 56.049171 0.326 61.010426 0.235 65.038338 1.527 66.033607 0.644 69.044418 0.3 78.033554 12.002 79.041359 11.746 80.049171 6.619 91.053932 100.0 91.060005 1.39 91.064255 1.41 91.067184 1.047 91.071266 0.394 93.044495 2.779 93.057068 2.033 94.052238 0.569 94.064896 0.434 95.060097 1.579 96.044167 1.524 105.044518 16.312 105.069641 1.549 106.028511 25.976 106.035553 0.336 107.036301 1.522 108.04425 0.4 111.031136 0.588 120.05545 0.532 121.039474 49.398998 121.047447 0.734 121.055222 0.322 121.060081 0.42 122.04731 3.008 122.071091 1.895 123.045319 0.218 123.055122 21.497 124.039108 0.512 132.055496 8.04 137.058441 1.929 138.066147 10.596 150.066208 23.511 164.082245 0.367 173.52887 0.209 174.06662 0.302 192.077332 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010147881 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147881 SCANS=18157 55.017918 0.491 91.054192 19.202999 106.028694 3.751 108.080719 4.771 121.039619 0.82 138.066177 40.963001 150.066238 18.445 150.091232 2.684 162.091339 18.931999 174.06601 0.335 176.118225 1.292 192.076706 59.402 192.117371 0.345 208.09584 0.412 228.113342 5.408 240.113342 6.723 281.13974 2.92 282.123871 1.419 299.070099 0.686 299.086395 0.525 299.150146 100.0 299.213959 0.529 299.230225 0.767 END IONS BEGIN IONS TITLE=CCMSLIB00010147882 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147882 SCANS=18158 55.017868 2.331 72.044182 0.484 79.042557 0.504 84.044319 1.746 91.054192 63.175999 91.05941 0.914 105.069954 1.079 106.028702 13.674 107.037132 0.479 108.080719 11.23 121.03965 3.904 123.055489 0.532 132.055786 0.548 138.066223 84.414001 138.090912 0.512 150.066254 53.348999 150.091309 6.935 162.09137 37.823002 164.081924 1.81 173.522369 0.683 174.06665 0.998 176.118408 2.437 177.102295 0.738 190.060669 0.493 192.076782 100.0 192.116989 0.474 208.09581 0.922 228.113449 10.038 240.113373 12.48 281.140106 4.762 282.124298 1.732 299.150421 62.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010147883 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147883 SCANS=18159 51.022835 0.982 55.017632 6.344 56.049171 0.326 65.038338 1.527 66.033607 0.644 69.044418 0.3 78.033562 12.002 79.041374 11.746 80.049171 6.619 91.05394 100.0 91.060005 1.39 91.064255 1.41 91.067184 1.047 91.071266 0.394 93.044502 2.779 93.057076 2.033 94.052238 0.569 94.064896 0.434 95.06015 1.579 96.044174 1.524 105.044533 16.312 105.069672 1.549 106.028519 25.976 106.035553 0.336 107.036316 1.522 108.04425 0.4 111.031204 0.588 120.05545 0.532 121.03949 49.398998 121.047447 0.734 121.055222 0.322 121.060081 0.42 122.047356 3.008 122.071121 1.895 123.055145 21.497 124.039108 0.512 132.055527 8.04 137.058319 1.929 138.066177 10.596 150.066254 23.511 164.082245 0.367 174.06662 0.302 192.077332 0.295 END IONS BEGIN IONS TITLE=CCMSLIB00010147884 PEPMASS=299.15 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=MCE-DRUG NAME=Nialamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147884 SCANS=18160 55.017868 2.331 72.044182 0.484 79.042557 0.504 84.044319 1.746 91.054184 63.175999 91.05941 0.914 105.069954 1.079 106.028702 13.674 107.037132 0.479 108.080711 11.23 121.039665 3.904 123.055489 0.532 132.055786 0.548 138.066208 84.414001 138.090912 0.512 150.066254 53.348999 150.091293 6.935 162.091354 37.823002 164.081924 1.81 173.522369 0.683 174.06665 0.998 176.118408 2.437 177.102295 0.738 190.060669 0.493 192.076767 100.0 192.116989 0.474 208.09581 0.922 228.113419 10.038 240.113373 12.48 281.140015 4.762 282.124298 1.732 299.150391 62.762001 END IONS BEGIN IONS TITLE=CCMSLIB00010147890 PEPMASS=487.305 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=MCE-DRUG NAME=HYDROCORTISONE CYPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 INCHI=InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 INCHIAUX=DLVOSEUFIRPIRM-KAQKJVHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147890 SCANS=18166 41.038605 3.694 43.017868 1.735 51.022896 3.219 55.054031 25.091 63.022869 1.651 65.03846 4.229 67.054207 1.294 69.069588 3.828 76.030769 1.51 77.03846 4.016 78.046288 1.72 79.053993 100.0 79.059654 2.972 81.069649 15.037 89.03849 1.381 91.054054 8.465 93.069435 3.319 95.049026 8.358 97.064514 10.687 97.100822 11.05 102.046288 3.26 105.069717 5.847 107.085281 53.944 109.06459 6.463 115.054176 5.093 119.085358 7.882 121.064537 16.715 123.080292 5.648 125.095818 19.822001 126.046249 2.364 128.061966 10.261 131.085098 3.942 133.100784 3.096 135.080383 3.401 141.069763 1.186 142.07753 1.834 143.085358 6.304 145.101013 5.895 147.080475 3.574 149.711578 1.633 149.715118 7.857 149.718628 3.107 149.721558 1.822 155.085388 2.974 157.100876 4.882 159.080475 3.434 159.116501 4.875 163.111588 4.738 169.100937 3.545 171.116791 4.498 173.096436 4.16 173.522217 3.665 173.525055 5.324 173.527542 4.977 181.101059 1.638 183.101135 2.48 183.116928 5.041 185.132355 2.843 187.111206 7.29 193.101257 1.405 195.116379 3.464 201.127411 3.125 213.127182 3.192 223.148575 3.453 225.127045 2.623 226.135223 2.546 239.143143 7.229 241.158798 17.568001 249.164429 2.727 251.142731 4.177 267.174072 8.498 269.190063 2.888 281.191284 5.166 291.17514 7.951 297.185089 2.931 299.199066 2.521 309.184967 24.278999 327.19577 25.054001 345.205933 15.384 487.30542 27.233 END IONS BEGIN IONS TITLE=CCMSLIB00010147891 PEPMASS=487.305 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=MCE-DRUG NAME=HYDROCORTISONE CYPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 INCHI=InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 INCHIAUX=DLVOSEUFIRPIRM-KAQKJVHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147891 SCANS=18167 55.054005 25.091 69.069588 3.828 79.053909 100.0 79.059654 2.972 81.069611 15.037 91.053879 5.565 93.069435 3.319 95.048912 3.646 97.064468 10.687 97.100822 11.05 105.069687 5.847 107.08522 53.944 109.064552 6.463 119.08535 7.882 121.064507 16.715 123.080269 5.648 125.095795 19.822001 131.085098 3.942 133.100784 3.096 135.080383 3.401 143.085281 6.304 145.101013 5.895 147.080475 3.574 155.085602 2.974 157.1008 4.882 159.080475 3.434 159.116501 4.875 163.111588 4.738 169.100754 3.545 171.116791 4.498 173.096436 4.16 173.521927 3.563 173.527542 4.977 183.101135 2.48 183.116959 5.041 185.132355 2.843 187.111069 7.29 195.116379 3.464 201.127411 3.125 213.127228 3.192 223.148575 3.453 225.127045 2.623 239.143204 7.229 241.158905 16.247 249.164429 2.727 251.142731 4.177 267.174072 8.498 269.190063 2.888 281.191284 5.166 291.175385 7.951 297.185089 2.931 299.199066 2.521 309.185242 24.278999 327.19577 25.054001 345.205933 15.384 487.30542 27.233 END IONS BEGIN IONS TITLE=CCMSLIB00010147892 PEPMASS=487.305 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=MCE-DRUG NAME=HYDROCORTISONE CYPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 INCHI=InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 INCHIAUX=DLVOSEUFIRPIRM-KAQKJVHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147892 SCANS=18168 55.054005 25.091 69.069588 3.828 79.053909 100.0 79.059654 2.972 81.069611 15.037 91.053879 5.565 93.069435 3.319 95.048912 3.646 97.064423 10.687 97.100815 11.05 105.069687 5.847 107.085228 51.293999 109.064552 6.463 119.085312 7.882 121.064568 16.715 123.080208 5.648 125.095726 4.746 131.085098 3.942 133.100784 3.096 135.080292 3.137 143.085281 6.304 145.101013 5.895 147.080124 3.574 155.085602 2.974 157.1008 4.882 159.080475 3.434 159.116501 4.875 163.111465 4.182 169.100754 3.545 171.116791 4.498 173.096283 4.16 183.11705 5.041 185.132355 2.843 195.116379 3.464 213.12616 2.829 223.149139 3.03 241.15892 4.843 END IONS BEGIN IONS TITLE=CCMSLIB00010147893 PEPMASS=487.305 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=MCE-DRUG NAME=HYDROCORTISONE CYPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 INCHI=InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 INCHIAUX=DLVOSEUFIRPIRM-KAQKJVHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147893 SCANS=18169 79.053894 37.029999 97.064568 9.441 97.100853 7.239 107.085213 100.0 119.085411 10.472 121.064537 18.056 123.080376 6.141 125.095795 36.745998 135.08046 6.305 147.080917 5.155 163.111694 8.784 173.096619 6.831 173.527542 9.226 183.116821 5.507 187.111221 13.514 201.127411 5.793 213.128174 5.917 223.148071 6.401 225.127045 4.862 239.143112 13.401 241.158905 30.118999 249.164429 5.056 251.142731 7.744 267.174072 15.754 269.190063 5.354 281.19101 9.577 291.175385 14.74 297.185089 5.434 309.185211 45.008999 327.195587 46.444 345.206055 28.518 487.304474 4.788 END IONS BEGIN IONS TITLE=CCMSLIB00010147894 PEPMASS=487.305 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=MCE-DRUG NAME=HYDROCORTISONE CYPIONATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 INCHI=InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 INCHIAUX=DLVOSEUFIRPIRM-KAQKJVHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147894 SCANS=18170 107.085213 60.323002 121.064148 13.764 125.09584 30.271 173.521927 13.082 183.101135 9.107 187.110641 9.901 239.143402 11.888 241.15892 31.443001 267.174042 17.698999 281.191803 9.347 291.175385 21.444 299.199066 9.256 309.185272 87.635002 327.195984 88.068001 345.20578 52.507 487.305511 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147895 PEPMASS=313.118 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=MCE-DRUG NAME=Piromelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147895 SCANS=18171 43.523041 0.232 50.015179 0.087 51.022987 0.719 52.018246 0.061 52.030819 0.282 53.038631 0.505 54.033886 0.085 56.964767 0.145 63.022968 0.445 65.038612 0.284 67.041695 0.064 68.99707 0.714 75.022957 0.126 76.030769 0.133 76.927902 0.126 77.038589 1.794 78.033829 0.312 78.046425 2.414 79.021088 0.642 79.041664 0.223 79.05426 0.106 80.0495 0.179 88.030762 0.076 89.038605 1.06 90.046455 0.578 91.041687 0.06 91.054253 1.548 95.049156 6.933 95.051842 0.096 96.04438 0.582 97.028275 0.834 102.033791 0.083 102.046432 0.571 103.041679 0.089 103.054245 5.717 104.0495 1.399 104.062103 1.414 105.033539 0.31 105.044754 0.878 105.057365 2.041 106.041344 0.079 107.049271 0.149 108.057083 0.123 113.038551 0.111 114.033829 0.077 114.046585 0.088 115.041725 0.197 115.054314 5.135 116.049553 0.59 116.062141 0.852 117.057388 1.622 117.069939 1.502 118.065117 0.313 119.049248 0.082 119.085678 0.141 120.044479 0.11 121.064934 0.208 123.007729 0.176 126.046455 0.064 128.049545 0.355 128.062225 0.128 129.044815 0.071 129.057373 0.189 129.069962 0.174 130.059433 0.302 130.065216 41.477001 130.067413 0.254 130.070145 0.424 130.072678 0.114 131.049225 0.867 131.068008 0.129 131.073029 20.761 131.075226 0.385 131.077637 0.154 131.080566 0.065 132.04454 0.618 132.057037 0.543 133.052338 0.357 134.06015 0.152 137.047272 0.135 140.03418 0.222 140.049606 0.307 141.057434 0.411 142.065247 1.829 143.066467 0.106 143.07309 15.389 143.079651 0.108 144.04451 0.359 144.080887 2.131 145.052368 0.111 145.064911 0.417 146.060089 0.179 146.096619 0.287 147.067978 0.321 147.080597 0.732 149.710571 0.125 149.713501 0.134 149.716309 0.293 149.719238 0.096 149.721771 0.12 155.060501 0.172 158.060226 1.706 159.055603 0.061 159.060226 0.252 159.068008 36.076 159.075775 0.25 159.078049 0.079 159.082718 0.072 159.098587 0.126 160.075882 0.926 162.091522 0.129 166.050064 0.612 166.065399 0.072 167.073395 0.066 173.083847 0.74 173.523636 0.159 173.525803 0.087 173.529037 0.147 173.531479 0.122 174.05603 0.326 174.063507 0.26 174.077759 0.14 174.080032 0.253 174.082733 0.659 174.091644 100.0 174.100571 0.64 174.102936 0.191 174.120087 0.321 174.12709 0.394 174.137131 0.125 226.087463 0.172 241.097321 0.199 243.114365 0.125 269.092377 0.235 284.092163 0.16 296.092834 0.254 313.118988 3.258 END IONS BEGIN IONS TITLE=CCMSLIB00010147896 PEPMASS=313.118 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=MCE-DRUG NAME=Piromelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147896 SCANS=18172 56.964767 0.272 68.996933 0.586 76.927902 0.237 79.021088 1.204 91.054047 0.876 97.028275 1.564 115.054115 1.877 117.057343 0.333 117.069824 1.52 118.064888 0.378 123.007713 0.33 130.065063 2.347 131.072845 10.457 132.056793 0.562 140.03418 0.416 142.065063 2.073 143.072983 12.876 144.080765 2.776 145.064728 0.482 146.059921 0.336 146.096619 0.46 147.067795 0.357 147.080566 1.169 149.709915 0.235 149.721771 0.226 158.060043 0.877 159.067932 35.292999 159.098587 0.236 160.075821 1.738 162.091522 0.242 166.050018 0.667 173.083878 0.741 173.529037 0.275 173.531479 0.229 174.05603 0.612 174.063507 0.488 174.091675 100.0 174.120087 0.603 174.12709 0.74 174.137131 0.235 226.087463 0.323 241.097321 0.374 243.114365 0.234 269.092377 0.44 284.092163 0.299 296.09314 0.476 313.118988 6.115 END IONS BEGIN IONS TITLE=CCMSLIB00010147897 PEPMASS=313.118 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=MCE-DRUG NAME=Piromelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147897 SCANS=18173 79.021194 1.46 149.709915 0.285 159.068558 0.413 160.075958 0.323 166.049805 0.678 173.529037 0.334 174.056 0.676 174.063309 0.463 174.091599 100.0 174.120071 0.551 174.127075 0.799 226.087204 0.329 241.097046 0.453 243.114365 0.284 269.092377 0.534 284.092163 0.363 296.092255 0.578 313.118835 7.411 END IONS BEGIN IONS TITLE=CCMSLIB00010147898 PEPMASS=313.118 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=MCE-DRUG NAME=Piromelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147898 SCANS=18174 56.964767 0.771 68.996933 1.66 76.927902 0.67 79.020988 2.274 91.054047 2.483 97.028275 4.432 115.054115 5.318 117.057343 0.942 117.069824 4.307 118.064888 1.071 123.007713 0.936 130.065063 6.65 131.072845 29.629 132.056793 1.591 140.034012 1.179 142.065063 5.873 143.072968 36.481998 144.080765 7.867 145.064728 1.365 146.059921 0.953 146.096619 1.305 147.067795 1.012 147.080566 3.313 149.721771 0.64 158.060043 2.485 159.067917 100.0 159.098587 0.668 160.075775 4.925 162.091522 0.685 173.083847 2.101 173.531479 0.649 174.091599 77.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010147899 PEPMASS=313.118 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=MCE-DRUG NAME=Piromelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147899 SCANS=18175 79.021042 0.964 140.034424 0.288 143.073242 0.443 159.068115 2.042 160.075912 0.348 166.050201 0.667 173.083939 0.321 174.056061 0.612 174.06366 0.488 174.091766 100.0 174.120102 0.603 174.127106 0.74 174.137131 0.235 226.087677 0.323 241.097656 0.311 296.094208 0.386 313.1203 0.643 END IONS BEGIN IONS TITLE=CCMSLIB00010147900 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147900 SCANS=18176 41.026104 0.087 41.038681 0.872 42.033932 4.529 43.029152 0.161 43.04171 0.074 43.054356 0.067 44.049572 0.167 44.135899 1.353 44.138378 1.06 47.772739 0.135 50.01519 0.081 51.02301 0.708 52.018272 0.505 52.030846 0.292 53.038612 1.248 54.010063 0.067 54.033905 0.842 55.017899 0.061 55.029167 0.071 55.054276 0.424 56.049522 0.536 57.057358 0.773 58.065163 0.072 60.030476 0.11 63.022987 0.346 64.018196 0.093 64.030823 0.126 65.034904 0.092 65.03862 40.143002 65.041199 0.145 66.033859 0.269 66.04644 0.377 67.029121 1.478 67.041687 0.194 67.054207 1.156 68.036964 0.231 68.049515 4.308 69.033516 0.099 69.044762 6.002 69.069878 0.219 70.028778 0.149 70.065132 7.84 70.067368 0.082 71.049004 0.178 75.022987 0.127 76.018242 0.195 77.038612 0.215 78.033875 1.197 79.029129 0.35 79.041718 2.345 79.054245 0.863 80.01313 0.096 80.036964 0.074 80.049477 1.462 81.044762 1.31 81.057381 0.146 81.069878 0.943 82.028824 0.092 82.052582 0.236 82.065125 0.541 83.047859 0.056 83.060394 0.136 83.072937 0.543 83.798607 0.059 84.055664 0.062 84.080757 6.922 84.086205 0.151 87.023048 0.103 88.018265 0.073 89.03862 0.064 90.03392 0.128 91.029129 0.393 91.041725 0.498 91.054283 0.233 92.049492 23.573 92.052139 0.147 92.055717 0.511 92.059853 0.316 92.062912 0.227 93.044769 1.226 93.05732 6.168 93.062653 0.098 93.069176 0.288 94.040031 1.504 94.052582 0.285 94.065094 0.467 95.049133 0.202 95.060432 3.726 95.08548 0.825 96.044426 1.091 96.055634 0.695 96.067924 0.104 96.080757 0.296 97.039726 0.577 97.076118 0.116 97.08857 0.064 98.089218 0.106 98.096458 33.381001 98.09948 0.437 98.102203 0.146 99.304588 0.15 102.033966 0.089 103.029129 0.265 104.0495 0.575 105.0448 1.841 106.040054 0.073 106.052643 0.173 106.065216 0.081 107.047897 0.451 107.060394 0.339 108.044441 0.927 108.055748 0.591 108.080826 0.113 109.039772 0.098 109.052277 0.54 109.063576 0.12 109.076057 0.364 110.034866 0.21 110.060143 12.533 110.064659 0.091 110.071304 1.178 110.096474 1.881 111.055397 0.072 111.079376 0.667 112.018311 0.061 112.075714 0.093 112.086945 0.723 112.112129 1.052 113.038773 0.052 113.096275 0.125 114.033928 0.15 115.054276 0.049 116.049538 0.143 117.04483 0.34 117.057381 0.142 118.040092 0.329 118.052673 1.503 118.06517 0.53 119.045334 0.061 119.051949 0.12 119.055382 0.416 119.060455 100.0 119.063004 1.652 119.065842 0.857 119.068848 0.406 119.071686 0.099 119.075935 0.247 119.080627 0.215 119.085457 0.204 120.044403 0.055 120.055702 0.903 120.08091 0.389 121.039726 0.136 121.06356 0.188 121.076042 0.081 122.071373 4.303 122.073891 0.055 123.042809 0.27 123.05545 0.062 123.066635 0.071 124.05069 0.352 124.087006 0.207 125.038574 0.074 126.046478 0.075 126.066223 0.065 127.099464 0.139 128.049713 0.082 128.107086 8.302 129.04483 0.279 129.057541 0.072 130.040054 0.123 130.052704 0.174 130.065186 0.151 130.122787 0.876 131.047897 0.122 131.060501 4.92 131.072372 0.108 132.055832 0.053 132.068237 1.268 133.039658 0.059 133.051163 0.089 133.063965 0.154 133.076157 1.33 134.058853 0.513 134.071411 2.389 135.055405 0.25 135.066727 0.724 135.079422 0.176 135.091812 0.178 136.050781 0.145 136.087143 3.946 137.038818 0.171 137.058563 0.165 137.071121 0.224 137.107635 0.097 138.033997 0.204 138.046524 0.104 138.06636 0.549 138.091309 0.272 139.041809 0.102 139.054413 0.083 139.099472 0.14 139.123016 0.183 140.049606 0.364 140.10704 0.105 141.044846 0.128 142.052765 0.155 143.060471 0.863 144.055786 0.589 144.068283 0.082 145.051163 0.055 145.063614 0.135 145.076172 0.284 146.03511 0.135 146.071457 2.972 147.05545 1.571 147.066849 0.44 147.091873 0.138 148.05072 1.026 148.074585 0.271 148.087265 0.297 149.058578 0.708 149.071106 0.381 149.082565 0.24 149.715118 0.285 149.717514 0.224 150.066452 0.801 151.054382 0.086 151.061722 0.064 151.098984 0.104 152.049713 0.218 153.044891 0.149 153.057419 0.067 154.040268 0.072 154.052826 0.089 154.061188 0.094 154.065308 0.1 155.06044 0.274 156.055679 0.31 156.068451 0.338 157.040039 0.107 157.05249 0.102 157.063553 0.25 157.076447 0.413 158.058823 0.093 158.071457 1.002 159.055557 2.966 159.079666 0.116 159.091766 0.245 160.061996 0.097 160.074448 0.614 160.087891 0.166 161.069901 0.176 161.082443 2.146 161.107468 0.251 162.053894 1.092 162.066467 0.579 162.077576 0.714 162.090591 0.319 163.041763 0.051 163.054428 0.065 163.061661 2.256 163.074234 0.063 163.085266 0.296 163.098099 0.677 164.037216 0.055 164.049774 0.472 164.073868 0.091 164.082077 15.1 164.090118 0.1 164.107315 0.242 165.044998 0.452 165.057556 0.184 166.052826 0.208 166.065399 0.157 167.048111 0.057 167.060623 0.148 167.073303 0.186 168.055908 0.103 168.068466 0.149 168.080994 0.088 169.064865 0.068 169.07637 0.348 170.060349 0.101 170.071564 0.168 170.084152 0.087 171.066727 0.134 171.07933 0.068 172.051041 0.138 172.087509 0.223 173.082581 0.266 173.5168 0.112 173.520584 0.15 173.524094 0.173 173.526169 0.159 173.532715 0.095 174.066528 0.889 175.050461 0.485 175.06189 0.176 175.098221 0.349 176.069595 0.388 176.093323 0.466 176.106857 0.174 177.044876 0.065 177.077606 0.092 177.10202 0.802 177.114548 0.157 178.052704 0.062 178.065475 0.065 178.109558 0.522 179.06076 0.387 179.093079 0.321 179.118439 0.237 180.056015 0.226 180.068497 0.05 181.063721 0.087 181.076401 0.103 182.071609 0.218 183.066895 0.06 183.079361 0.445 184.074646 0.17 184.087418 0.309 185.082489 0.135 185.107681 0.097 186.102859 0.052 187.098328 0.468 188.049988 0.065 188.093475 0.312 189.077393 0.19 189.099777 0.209 189.113861 0.485 190.052795 0.075 190.065491 0.111 190.10907 1.283 190.122147 0.595 190.134338 0.086 191.048218 0.145 191.060822 0.404 191.073441 0.145 191.077026 0.129 191.079819 0.164 191.085037 0.594 191.089111 0.568 191.093079 66.307999 191.1035 0.354 191.106277 0.141 191.110886 0.164 191.117157 0.141 191.129364 0.444 192.056 0.364 192.068573 0.856 192.081131 0.054 192.101013 0.479 193.063843 0.709 193.076462 0.535 194.071671 0.853 194.084244 0.181 195.066956 0.459 195.079605 0.101 195.092041 0.421 196.074417 0.065 196.087326 0.478 197.082565 0.274 197.095093 0.189 197.108841 0.111 198.077866 0.214 198.090393 0.081 198.102936 0.151 199.085587 0.093 199.098251 0.121 200.093643 0.472 201.100571 0.333 201.114838 0.266 202.109222 0.34 203.116318 0.195 203.131516 0.147 204.125092 0.402 205.108917 1.627 206.071686 0.07 207.066971 0.065 208.074829 0.243 208.087448 0.301 209.082764 0.308 210.077881 0.194 210.090485 0.138 211.085724 0.201 211.098541 1.318 212.093536 0.235 212.118759 0.139 213.113983 0.921 214.109436 2.159 215.117386 1.134 216.125198 0.652 217.146713 0.149 218.140747 0.177 221.082535 0.147 223.098434 0.691 224.094223 0.226 225.101089 0.126 225.114166 0.967 226.121429 0.19 227.129791 0.166 228.125366 2.185 229.134262 0.376 229.144699 0.152 230.141342 0.687 231.161179 0.241 235.098572 0.868 236.09407 1.142 237.114258 0.581 238.072678 0.129 238.109528 2.231 239.080551 0.349 239.092972 0.073 239.104614 0.142 239.117233 0.127 239.129547 0.347 240.088821 0.24 240.10611 0.111 240.110275 0.361 240.113464 0.298 240.124771 54.208 240.136093 0.335 240.139099 0.263 240.149384 0.245 241.108871 0.209 241.133636 0.054 241.145172 0.228 242.140564 0.84 243.079498 0.063 243.148712 3.444 243.160797 0.072 244.087418 0.118 244.156372 3.111 245.082657 0.108 245.12883 0.161 245.164719 0.45 246.077621 0.06 246.135376 0.197 247.098434 0.103 248.093384 0.062 249.113724 0.053 249.171234 0.238 250.109207 0.702 250.133987 0.051 251.093109 0.102 251.117233 0.929 252.125183 13.697 253.120834 11.681 253.132614 0.829 254.140717 0.55 256.156555 0.325 257.165253 0.36 258.172028 0.518 260.1875 0.145 264.124298 0.195 265.121002 0.482 266.140686 1.4 267.137238 4.789 267.148132 0.159 268.11908 2.127 268.14447 3.853 269.152649 0.481 270.165283 1.649 272.188538 0.108 274.167572 0.105 278.14035 0.224 279.136932 1.07 280.15625 0.923 281.152893 3.214 281.164337 0.067 282.159821 1.806 283.143097 0.411 285.122375 0.18 286.156006 0.712 288.182831 2.696 293.152466 1.924 294.160675 0.814 294.165771 0.416 295.167755 1.08 296.175385 0.312 297.147064 0.249 307.167755 3.476 308.17569 0.534 308.183136 0.241 309.183563 1.028 318.172363 0.108 319.167633 0.819 320.187225 0.513 321.183167 7.706 333.182892 0.394 334.191254 0.874 334.202972 0.148 335.166199 0.111 335.174377 0.219 335.179108 0.162 335.198334 33.103001 335.217163 0.131 335.221954 0.18 336.206116 6.073 337.177643 0.405 337.213684 0.053 344.186859 0.22 345.195221 0.218 347.19873 0.301 349.214325 5.131 351.192963 0.876 351.231995 0.129 361.213989 0.453 362.219788 0.187 363.230103 0.943 365.20932 1.328 367.223816 0.144 379.224792 1.794 380.232269 0.46 397.111603 0.418 397.139984 0.235 397.234711 66.402 397.356964 0.47 397.392334 0.17 398.23703 0.101 END IONS BEGIN IONS TITLE=CCMSLIB00010147901 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147901 SCANS=18177 44.135899 2.038 44.138378 1.596 53.03854 1.88 55.054199 0.561 56.049446 0.524 65.038452 1.195 67.054169 1.742 68.049355 0.488 69.044617 0.24 70.065025 0.453 71.049004 0.269 78.033684 0.196 79.054276 0.207 80.049393 2.201 81.044571 0.313 81.069824 0.497 82.065033 0.814 83.060371 0.204 83.072876 0.309 84.08075 10.425 84.086205 0.227 92.049423 35.5 92.055717 0.77 92.059853 0.475 92.062912 0.342 93.044563 0.341 93.057312 9.288 93.062653 0.148 93.069176 0.433 94.065018 0.703 95.060364 1.161 95.08548 1.242 96.044357 1.248 96.055557 0.895 96.067673 0.156 96.080742 0.193 98.089218 0.16 98.096466 11.717 98.102142 0.22 99.304588 0.226 104.049446 0.639 105.044792 0.454 107.060249 0.415 108.044441 1.396 108.080826 0.169 109.052277 0.812 109.0756 0.181 110.034866 0.316 110.060074 0.92 110.071274 1.775 110.096474 2.832 111.079376 1.005 112.075714 0.14 112.086945 1.089 112.112129 1.585 113.096275 0.188 117.057358 0.213 118.05275 0.196 118.06498 0.239 119.060493 41.153 119.069031 0.612 119.075882 0.373 119.080627 0.324 119.085701 0.149 120.05571 1.04 120.080971 0.586 122.071411 1.606 124.086967 0.311 127.099464 0.209 128.107086 12.502 130.065125 0.154 130.122787 1.319 131.060501 7.409 131.072372 0.162 132.068237 1.91 133.064163 0.232 133.076172 2.004 134.071411 3.597 135.055313 0.377 135.067017 0.157 135.079422 0.265 135.091812 0.268 136.050934 0.187 136.087112 0.427 137.107635 0.147 138.066345 0.827 138.091309 0.409 139.099472 0.21 139.123016 0.275 140.10704 0.159 143.060471 1.3 144.055771 0.401 145.076141 0.427 146.071442 0.823 147.055435 0.925 147.066986 0.662 147.091873 0.208 148.087372 0.447 149.071121 0.574 149.082565 0.362 149.713806 0.14 150.066483 1.206 151.098984 0.157 156.055588 0.467 156.068741 0.294 157.040039 0.161 157.063507 0.377 157.076508 0.622 158.071442 1.509 159.055557 4.467 159.079666 0.174 159.091766 0.368 160.074448 0.925 160.087891 0.25 161.082428 3.232 161.107468 0.378 162.077576 1.075 162.090668 0.48 163.085266 0.446 163.098358 0.282 164.082077 0.184 164.107315 0.365 169.076538 0.259 170.071518 0.253 172.051041 0.208 172.087585 0.335 173.082687 0.401 173.5168 0.169 173.520203 0.226 173.523483 0.261 173.52652 0.239 173.532715 0.143 174.06633 0.441 175.050461 0.731 175.098221 0.525 176.093124 0.511 176.106857 0.262 177.10202 1.208 177.114548 0.237 178.109558 0.786 179.092957 0.16 179.118439 0.357 181.076492 0.155 183.079041 0.177 184.087479 0.466 185.082535 0.192 187.098328 0.705 188.093475 0.47 189.099777 0.314 189.113861 0.731 190.10881 0.821 190.123428 0.289 191.093124 23.011999 191.110336 0.247 192.101074 0.721 195.09198 0.194 196.087357 0.363 197.108841 0.167 198.102936 0.228 200.093719 0.71 201.100571 0.502 201.115189 0.401 202.109222 0.511 203.116318 0.294 203.131516 0.221 204.125092 0.606 205.108917 2.451 208.087448 0.453 209.082886 0.464 210.090485 0.208 211.098557 1.984 213.114197 0.343 214.109436 3.252 215.117386 1.707 216.125244 0.982 217.146713 0.224 218.140747 0.266 221.082474 0.221 223.098572 0.82 224.095093 0.305 225.114166 1.456 226.121429 0.287 227.129791 0.25 228.125366 3.291 229.134262 0.566 229.144699 0.229 230.141342 1.034 231.161179 0.364 235.098572 1.307 236.094116 1.72 237.114258 0.875 238.109528 3.36 239.080231 0.139 240.125 19.663 242.140656 1.264 243.148911 5.187 244.156464 4.685 245.12883 0.243 245.164719 0.677 246.135376 0.297 249.171234 0.358 250.109283 1.057 251.093109 0.153 251.117233 1.399 252.125214 20.628 253.12085 17.591 254.140717 0.828 256.156555 0.49 257.165253 0.541 258.172028 0.781 260.1875 0.218 264.124298 0.293 265.121002 0.726 266.140686 2.109 267.137238 7.213 268.11908 3.203 268.144562 5.802 269.152649 0.724 270.165283 2.483 272.188538 0.162 274.167572 0.159 278.14035 0.337 279.136932 1.611 280.15625 1.39 281.152893 4.84 282.159821 2.719 283.143097 0.618 285.122375 0.27 286.156006 1.073 288.182831 4.06 293.152527 2.898 294.161041 1.225 294.165771 0.627 295.167755 1.627 296.175385 0.469 297.147064 0.376 307.167847 5.235 308.175781 0.804 308.183136 0.362 309.183563 1.548 318.172363 0.163 319.168121 1.233 320.187225 0.773 321.183289 11.604 333.182953 0.594 334.192352 0.989 335.165039 0.168 335.19873 18.995001 336.206268 9.146 337.177917 0.467 344.186493 0.331 345.195221 0.328 347.19873 0.454 349.214325 7.727 351.192963 1.319 351.231995 0.194 361.213989 0.682 362.219788 0.282 363.230103 1.421 365.20932 1.999 367.223816 0.218 379.224792 2.702 380.232269 0.693 397.111603 0.63 397.139984 0.354 397.234711 100.0 397.356964 0.708 397.392334 0.256 398.23703 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010147902 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147902 SCANS=18178 53.038525 5.295 55.05415 1.581 56.049446 1.476 65.038452 3.367 67.0541 4.906 68.049355 1.374 69.044617 0.675 70.064949 1.275 71.049004 0.757 78.033684 0.553 79.054276 0.584 80.049355 6.201 81.044571 0.882 81.06974 1.4 82.065002 2.293 83.060371 0.576 83.072876 0.871 84.080688 29.365 84.086205 0.64 92.049408 100.0 92.055717 2.169 92.059853 1.339 92.062912 0.962 93.044563 0.961 93.057213 26.164 93.069176 1.221 94.065002 1.979 95.060326 3.27 95.085381 3.5 96.044312 3.516 96.05555 2.521 96.067673 0.441 96.080742 0.544 98.096352 16.556999 104.049416 1.8 105.04467 1.279 107.060249 1.168 108.044403 3.933 108.080826 0.477 109.052231 2.289 109.0756 0.509 110.034866 0.891 110.060036 2.591 110.071213 4.999 110.096405 7.978 111.079269 2.83 112.086868 3.066 112.112061 2.377 113.096344 0.443 117.057358 0.601 118.052582 0.552 118.06498 0.673 119.060402 93.323997 119.069031 1.723 119.075882 1.049 119.080612 0.851 120.055618 2.93 120.080887 1.65 122.071327 4.524 124.086838 0.877 128.106995 35.216 130.065125 0.434 130.122726 2.37 131.060425 20.870001 131.072372 0.456 132.068176 5.379 133.064163 0.652 133.076096 5.644 134.071365 10.132 135.055328 1.062 135.067017 0.442 135.079422 0.747 135.091812 0.756 136.050934 0.527 136.087097 1.203 138.066177 1.916 138.09108 1.153 139.099472 0.593 139.122894 0.602 143.060379 3.661 144.055771 1.13 145.07605 1.203 146.071396 2.32 147.055298 1.783 147.06694 1.865 147.091873 0.586 148.087341 1.258 149.071045 1.24 149.082565 1.019 150.066467 1.708 156.055588 1.317 156.068741 0.828 157.063354 1.062 157.076416 1.753 158.071426 4.252 159.055496 8.886 159.079666 0.49 159.091766 1.038 160.074448 2.606 160.087891 0.705 161.082428 9.103 161.107468 1.063 162.077576 3.028 162.090683 1.352 163.085266 1.255 163.098679 0.794 164.082077 0.518 164.107117 0.762 169.076538 0.731 170.071518 0.712 172.087585 0.944 173.082687 1.128 173.5168 0.477 173.52652 0.673 174.065186 0.504 175.050339 0.695 175.098297 1.479 176.09346 1.439 176.106735 0.737 177.101868 3.402 177.114548 0.667 178.109619 2.213 179.092957 0.451 179.118439 1.005 181.076492 0.436 183.079041 0.5 184.087479 1.312 185.082535 0.541 187.098389 1.987 188.093475 1.324 189.099777 0.885 189.113998 2.058 190.108994 2.313 190.123245 0.813 191.093201 28.606001 191.110336 0.696 192.101212 1.234 195.09198 0.545 196.087357 1.022 200.093719 2.0 201.100571 1.414 201.115692 1.129 202.109299 1.441 203.116318 0.829 203.131516 0.623 204.125092 1.706 205.108932 4.491 208.087585 1.276 209.082932 1.307 211.098587 5.59 213.114044 0.942 214.109467 9.16 215.117386 4.808 216.125244 2.767 217.146713 0.63 218.140732 0.75 221.082474 0.623 223.098495 1.541 224.095093 0.859 225.114243 4.1 227.129791 0.704 228.125366 9.27 229.134262 1.593 230.141373 2.913 231.16127 0.875 235.098755 3.681 236.094116 4.844 237.114304 2.464 238.109589 9.466 240.12529 8.751 242.140854 3.562 243.148941 14.611 244.156631 11.217 245.12883 0.684 245.164627 0.591 250.109344 2.979 251.117249 2.073 252.12529 58.105999 253.120728 49.550999 254.140839 2.283 256.156403 1.38 257.165253 1.525 258.172241 2.199 260.187958 0.594 264.124298 0.825 265.121002 2.044 266.140839 5.941 267.136841 20.316999 268.118256 0.815 268.145355 4.158 269.152466 1.87 270.167084 2.89 272.188538 0.457 274.167999 0.447 278.14035 0.949 279.136719 4.538 280.156616 3.914 281.152679 13.634 282.1604 1.419 288.183258 3.976 293.152649 8.163 294.165771 1.766 295.167938 4.582 307.168121 14.748 308.183136 1.021 309.183899 3.515 318.172363 0.458 319.168213 3.472 320.187744 1.207 321.183624 32.688 333.18338 1.672 334.194946 0.739 335.165039 0.472 335.199432 31.023001 336.207092 1.828 337.178986 0.583 347.19928 0.961 349.215057 11.142 351.191864 0.43 351.232117 0.544 361.214691 1.123 363.230957 3.032 365.209778 5.632 379.226105 2.031 END IONS BEGIN IONS TITLE=CCMSLIB00010147903 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147903 SCANS=18179 44.135899 2.038 44.138378 1.596 93.057266 0.398 98.089218 0.16 98.096382 3.277 99.304588 0.226 112.112038 1.07 119.060371 1.938 119.085701 0.149 128.106842 0.229 131.060303 0.297 149.713806 0.14 150.066467 0.143 159.055298 0.397 173.523483 0.261 175.05011 0.177 191.092834 2.161 225.113892 0.261 240.124695 5.95 244.156357 0.167 249.170822 0.193 251.117966 0.146 268.119629 3.203 269.153442 0.187 283.143158 0.618 286.155914 1.073 288.182556 0.452 335.198181 0.552 336.205872 0.753 349.214081 0.247 351.193878 0.301 379.224182 2.084 380.231934 0.693 397.111603 0.63 397.139984 0.354 397.234711 100.0 397.356964 0.708 397.392334 0.256 398.23703 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010147904 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147904 SCANS=18180 53.038658 0.609 55.054409 0.336 67.054314 1.847 70.065224 0.408 80.049561 1.16 81.070099 0.392 82.065125 0.759 84.080864 12.872 92.049675 6.771 93.057411 21.385 93.062653 0.359 94.065079 0.367 95.060524 0.734 95.085632 2.087 96.044647 0.453 96.055618 0.361 98.09655 28.472 98.102142 0.534 104.049561 0.468 105.045128 0.414 108.04451 1.876 109.052391 0.702 110.060188 0.74 110.071419 1.945 110.096634 2.873 111.079582 1.237 112.075714 0.34 112.087059 1.712 112.112236 3.85 113.096222 0.457 118.052979 0.357 119.06057 100.0 119.080635 0.787 120.056114 0.584 120.081253 0.409 122.07151 3.51 124.087128 0.604 127.099464 0.508 128.107193 28.292999 130.122818 3.206 131.060593 16.271 132.068375 2.231 133.076309 2.492 134.071533 3.406 135.055283 0.356 136.087158 0.498 137.107635 0.356 138.066483 2.01 138.09166 0.648 139.123108 0.669 140.10704 0.386 143.060669 1.532 145.076309 0.58 146.071503 1.521 147.055527 2.248 147.0672 0.348 148.087448 0.393 149.071167 1.394 150.066483 2.93 151.098984 0.381 157.040039 0.392 157.063705 0.648 157.07666 0.898 158.071487 1.113 159.055618 10.856 161.082458 2.387 162.077576 0.812 162.090591 0.377 163.097992 0.607 164.107452 0.887 172.051041 0.505 173.520203 0.548 173.532715 0.348 174.066788 1.073 175.050583 1.776 175.097931 0.362 176.092087 0.39 176.107056 0.391 177.102173 2.653 178.109482 1.785 179.118423 0.614 187.098114 0.499 189.113586 0.938 190.108154 0.584 190.123795 0.34 191.093124 55.917999 192.100983 1.752 197.108841 0.405 198.102936 0.553 201.114197 0.486 202.109039 0.461 205.108902 5.956 208.08728 0.886 209.082825 0.925 210.090485 0.505 211.098328 0.698 213.114334 0.833 214.109146 0.78 216.125259 0.572 218.140762 0.46 223.098618 1.993 225.114151 3.168 226.121429 0.696 228.125381 1.065 229.144699 0.557 230.141235 0.834 231.161102 0.884 235.097046 0.395 236.094116 1.242 237.114212 1.68 238.109375 2.953 239.080231 0.337 240.125031 47.782001 242.140152 1.151 243.148819 4.763 244.156311 11.384 245.164749 1.645 246.135376 0.72 249.171448 0.87 250.109146 1.088 251.093109 0.372 251.117157 3.399 252.124985 15.855 253.121048 27.403999 254.140594 2.012 256.156952 0.455 258.171814 1.884 260.187042 0.53 266.140106 1.272 267.138 8.85 268.118469 5.99 268.144379 14.099 269.152618 1.758 270.164551 6.033 274.167114 0.352 279.137573 1.245 280.155884 3.343 281.153198 8.109 282.159729 6.608 283.143036 0.905 285.122375 0.657 286.156219 1.174 288.182709 9.865 293.152405 5.994 294.161041 2.978 295.167542 3.931 296.175385 1.141 297.147064 0.913 307.167511 11.026 308.175781 1.954 309.183319 3.762 319.167999 1.908 320.18692 1.877 321.182892 25.656 333.182495 1.373 334.19165 2.404 335.198334 46.155998 336.206238 22.225 337.17746 1.135 344.186493 0.805 345.195221 0.796 347.198334 1.103 349.213959 18.777 351.192871 3.205 351.231903 0.473 361.213562 1.658 362.219788 0.685 363.229431 3.452 365.208801 4.532 367.223816 0.529 379.224915 6.565 380.233002 0.806 397.235229 10.217 END IONS BEGIN IONS TITLE=CCMSLIB00010147905 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147905 SCANS=18181 53.038525 5.295 55.05415 1.581 56.049446 1.476 65.038452 3.367 67.0541 4.906 68.049355 1.374 69.044617 0.675 70.064949 1.275 71.049004 0.757 78.033684 0.553 79.054276 0.584 80.049355 6.201 81.044571 0.882 81.06974 1.4 82.065002 2.293 83.060371 0.576 83.072876 0.871 84.080688 29.365 84.086205 0.64 92.049408 100.0 92.055717 2.169 92.059853 1.339 92.062912 0.962 93.044563 0.961 93.057213 26.164 93.069176 1.221 94.065002 1.979 95.060326 3.27 95.085381 3.5 96.044312 3.516 96.05555 2.521 96.067673 0.441 96.080742 0.544 98.096352 16.556999 104.049416 1.8 105.04467 1.279 107.060249 1.168 108.044403 3.933 108.080826 0.477 109.052231 2.289 109.0756 0.509 110.034866 0.891 110.060036 2.591 110.071213 4.999 110.096405 7.978 111.079269 2.83 112.086868 3.066 112.112061 2.377 113.096344 0.443 117.057358 0.601 118.052582 0.552 118.06498 0.673 119.060402 93.323997 119.069031 1.723 119.075882 1.049 119.080612 0.851 120.055618 2.93 120.080887 1.65 122.071327 4.524 124.086838 0.877 128.106995 35.216 130.065125 0.434 130.122726 2.37 131.060425 20.870001 131.072372 0.456 132.068176 5.379 133.064163 0.652 133.076096 5.644 134.071365 10.132 135.055328 1.062 135.067017 0.442 135.079422 0.747 135.091812 0.756 136.050934 0.527 136.087097 1.203 138.066177 1.916 138.09108 1.153 139.099472 0.593 139.122894 0.602 143.060379 3.661 144.055771 1.13 145.07605 1.203 146.071396 2.32 147.055298 1.783 147.06694 1.865 147.091873 0.586 148.087341 1.258 149.071045 1.24 149.082565 1.019 150.066467 1.708 156.055588 1.317 156.068741 0.828 157.063354 1.062 157.076416 1.753 158.071426 4.252 159.055496 8.886 159.079666 0.49 159.091766 1.038 160.074448 2.606 160.087891 0.705 161.082428 9.103 161.107468 1.063 162.077576 3.028 162.090683 1.352 163.085266 1.255 163.098679 0.794 164.082077 0.518 164.107117 0.762 169.076538 0.731 170.071518 0.712 172.087585 0.944 173.082687 1.128 173.5168 0.477 174.065186 0.504 175.050339 0.695 175.098297 1.479 176.09346 1.439 176.106735 0.737 177.101868 3.402 177.114548 0.667 178.109619 2.213 179.092957 0.451 179.118439 1.005 181.076492 0.436 183.079041 0.5 184.087479 1.312 185.082535 0.541 187.098389 1.987 188.093475 1.324 189.099777 0.885 189.113998 2.058 190.108994 2.313 190.123245 0.813 191.093201 28.606001 191.110336 0.696 192.101212 1.234 195.09198 0.545 196.087357 1.022 200.093719 2.0 201.100571 1.414 201.115692 1.129 202.109299 1.441 203.116318 0.829 203.131516 0.623 204.125092 1.706 205.108932 4.491 208.087585 1.276 209.082932 1.307 211.098587 5.59 213.114044 0.942 214.109467 9.16 215.117386 4.808 216.125244 2.767 217.146713 0.63 218.140732 0.75 221.082474 0.623 223.098495 1.541 224.095093 0.859 225.114243 4.1 227.129791 0.704 228.125366 9.27 229.134262 1.593 230.141373 2.913 231.16127 0.875 235.098755 3.681 236.094116 4.844 237.114304 2.464 238.109589 9.466 240.12529 8.751 242.140854 3.562 243.148941 14.611 244.156631 11.217 245.12883 0.684 245.164627 0.591 250.109344 2.979 251.117249 2.073 252.125275 58.105999 253.120743 49.550999 254.140839 2.283 256.156403 1.38 257.165253 1.525 258.172241 2.199 260.187958 0.594 264.124298 0.825 265.121002 2.044 266.140839 5.941 267.136871 20.316999 268.118256 0.815 268.145355 4.158 269.152466 1.87 270.167084 2.89 272.188538 0.457 274.167999 0.447 278.14035 0.949 279.136719 4.538 280.156616 3.914 281.152679 13.634 282.1604 1.419 288.183258 3.976 293.152649 8.163 294.165771 1.766 295.167938 4.582 307.168121 14.748 308.183136 1.021 309.183899 3.515 318.172363 0.458 319.168213 3.472 320.187744 1.207 321.183624 32.688 333.18338 1.672 334.194946 0.739 335.165039 0.472 335.199432 31.023001 336.207092 1.828 337.178986 0.583 347.19928 0.961 349.215057 11.142 351.191864 0.43 351.232117 0.544 361.214691 1.123 363.230957 3.032 365.209778 5.632 379.226105 2.031 END IONS BEGIN IONS TITLE=CCMSLIB00010147906 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147906 SCANS=18182 44.135899 2.038 44.138378 1.596 93.057266 0.398 98.089218 0.16 98.096382 3.277 99.304588 0.226 112.112038 1.07 119.060371 1.938 119.085701 0.149 128.106842 0.229 131.060303 0.297 149.713806 0.14 150.066467 0.143 159.055298 0.397 173.523483 0.261 175.05011 0.177 191.092834 2.161 225.113892 0.261 240.124695 5.95 244.156357 0.167 249.170822 0.193 251.117966 0.146 268.119629 3.203 269.153442 0.187 283.143158 0.618 286.155914 1.073 288.182556 0.452 335.198181 0.552 336.205872 0.753 349.214081 0.247 351.193878 0.301 379.224182 2.084 380.231934 0.693 397.111603 0.63 397.139984 0.354 397.23468 100.0 397.356964 0.708 397.392334 0.256 398.23703 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010147907 PEPMASS=397.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dinaciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1 INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 INCHIAUX=PIMQWRZWLQKKBJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147907 SCANS=18183 53.038658 0.609 55.054409 0.336 67.054314 1.847 70.065224 0.408 80.049561 1.16 81.070099 0.392 82.065125 0.759 84.080864 12.872 92.049675 6.771 93.057411 21.385 93.062653 0.359 94.065079 0.367 95.060524 0.734 95.085632 2.087 96.044647 0.453 96.055618 0.361 98.09655 28.472 98.102142 0.534 104.049561 0.468 105.045128 0.414 108.04451 1.876 109.052391 0.702 110.060188 0.74 110.071419 1.945 110.096634 2.873 111.079582 1.237 112.075714 0.34 112.087059 1.712 112.112236 3.85 113.096222 0.457 118.052979 0.357 119.06057 100.0 119.080635 0.787 120.056114 0.584 120.081253 0.409 122.07151 3.51 124.087128 0.604 127.099464 0.508 128.107193 28.292999 130.122818 3.206 131.060593 16.271 132.068375 2.231 133.076309 2.492 134.071533 3.406 135.055283 0.356 136.087158 0.498 137.107635 0.356 138.066483 2.01 138.09166 0.648 139.123108 0.669 140.10704 0.386 143.060669 1.532 145.076309 0.58 146.071503 1.521 147.055527 2.248 147.0672 0.348 148.087448 0.393 149.071167 1.394 150.066483 2.93 151.098984 0.381 157.040039 0.392 157.063705 0.648 157.07666 0.898 158.071487 1.113 159.055618 10.856 161.082458 2.387 162.077576 0.812 162.090591 0.377 163.097992 0.607 164.107452 0.887 172.051041 0.505 173.532715 0.348 174.066788 1.073 175.050583 1.776 175.097931 0.362 176.092087 0.39 176.107056 0.391 177.102173 2.653 178.109482 1.785 179.118423 0.614 187.098114 0.499 189.113586 0.938 190.108154 0.584 190.123795 0.34 191.093124 55.917999 192.100983 1.752 197.108841 0.405 198.102936 0.553 201.114197 0.486 202.109039 0.461 205.108902 5.956 208.08728 0.886 209.082825 0.925 210.090485 0.505 211.098328 0.698 213.114334 0.833 214.109146 0.78 216.125259 0.572 218.140762 0.46 223.098618 1.993 225.114151 3.168 226.121429 0.696 228.125381 1.065 229.144699 0.557 230.141235 0.834 231.161102 0.884 235.097046 0.395 236.094116 1.242 237.114212 1.68 238.109375 2.953 239.080231 0.337 240.125031 47.782001 242.140152 1.151 243.148819 4.763 244.156311 11.384 245.164749 1.645 246.135376 0.72 249.171448 0.87 250.109146 1.088 251.093109 0.372 251.117157 3.399 252.124985 15.855 253.121048 27.403999 254.140594 2.012 256.156952 0.455 258.171814 1.884 260.187042 0.53 266.140106 1.272 267.138 8.85 268.118469 5.99 268.144379 14.099 269.152618 1.758 270.164551 6.033 274.167114 0.352 279.137573 1.245 280.155884 3.343 281.153198 8.109 282.159729 6.608 283.143036 0.905 285.122375 0.657 286.156219 1.174 288.182709 9.865 293.152405 5.994 294.161041 2.978 295.167542 3.931 296.175385 1.141 297.147064 0.913 307.167511 11.026 308.175781 1.954 309.183319 3.762 319.167999 1.908 320.18692 1.877 321.182892 25.656 333.182495 1.373 334.19165 2.404 335.198334 46.155998 336.206238 22.225 337.17746 1.135 344.186493 0.805 345.195221 0.796 347.198334 1.103 349.213959 18.777 351.192871 3.205 351.231903 0.473 361.213562 1.658 362.219788 0.685 363.229431 3.452 365.208801 4.532 367.223816 0.529 379.224915 6.565 380.233002 0.806 397.235229 10.217 END IONS BEGIN IONS TITLE=CCMSLIB00010147908 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147908 SCANS=18184 40.018303 0.086 41.038685 0.777 43.017948 0.718 43.029209 0.069 49.350693 0.162 49.353619 0.15 50.015213 0.234 51.023018 1.694 52.018265 0.241 53.03867 0.141 54.033901 0.785 55.017918 0.265 55.054321 0.201 56.049606 0.058 57.033611 0.046 57.781071 0.196 62.015148 0.295 63.022984 2.416 64.018219 18.660999 64.020798 0.101 65.038612 16.549999 65.041016 0.094 66.033875 1.029 67.029114 0.112 67.054268 0.389 69.069916 0.597 75.022972 0.069 76.030884 0.054 77.03862 1.032 78.046448 0.327 79.05426 2.995 81.044777 5.216 81.046913 0.097 82.025963 0.059 82.028793 5.354 82.031006 0.102 84.044449 0.17 89.038628 1.322 91.029144 5.46 91.031731 0.1 91.050652 0.169 91.054268 38.792999 91.056999 0.554 91.059608 0.082 92.037018 0.054 93.0448 3.055 95.049217 1.25 97.064758 0.533 102.046501 0.317 105.044846 0.218 107.024109 0.062 108.055702 3.959 109.039719 0.17 114.046539 0.099 115.04882 0.075 115.054291 30.070999 115.056824 0.428 115.05909 0.309 116.062134 1.401 117.032288 0.1 117.050644 0.11 117.057861 0.048 117.063522 0.092 117.069885 68.823997 117.072044 0.907 117.07486 0.532 117.077988 0.417 117.084824 0.517 117.089294 0.373 117.094772 0.186 118.02813 0.051 118.030823 0.067 118.034966 0.17 118.03746 0.073 118.040062 44.035 118.043922 0.482 118.046494 0.152 118.050781 0.063 118.073227 0.054 134.059006 0.242 135.046844 0.057 135.049988 0.055 135.053635 0.059 135.056229 0.118 135.060318 0.645 135.066589 100.0 135.069061 1.084 135.071472 1.086 135.074524 0.325 135.077209 0.595 135.079742 0.081 135.085052 0.486 135.090454 0.4 135.097488 0.169 136.050674 4.384 136.05307 0.049 136.06987 0.069 147.06662 0.103 148.074432 0.182 149.69928 0.074 149.705154 0.094 149.708664 0.129 149.712845 0.055 149.715424 0.318 149.723648 0.091 149.726974 0.087 161.082306 0.262 173.519165 0.13 173.523651 0.182 173.526321 0.177 173.531219 0.117 187.098053 0.134 213.114044 0.247 231.095123 0.052 231.102753 0.151 231.106628 0.073 231.110657 0.505 231.113632 0.222 231.12442 88.593002 231.135101 0.51 231.137955 0.512 231.142059 0.218 231.145996 0.049 231.14975 0.101 232.127502 0.083 249.135056 2.471 328.0159 0.159 328.037537 0.116 328.084747 0.198 328.108002 29.650999 328.19873 0.151 347.187378 0.228 444.170837 7.996 444.240936 0.105 END IONS BEGIN IONS TITLE=CCMSLIB00010147909 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147909 SCANS=18185 49.350693 0.375 49.353619 0.349 79.054001 0.868 91.053993 3.099 93.044479 0.646 97.064499 0.861 108.055435 0.842 115.054062 9.591 116.062141 0.233 117.050644 0.255 117.069771 94.304001 117.078033 0.969 117.084763 1.2 117.089294 0.867 117.094772 0.431 118.039871 2.601 135.066422 100.0 135.077011 1.381 135.085098 1.128 135.090454 0.929 135.097488 0.393 136.050507 1.965 149.716705 0.266 161.082047 0.326 173.518646 0.301 173.523575 0.422 173.526642 0.412 173.531219 0.272 187.097961 0.311 213.114182 0.482 231.124649 49.801998 249.135223 3.01 328.0159 0.37 328.037537 0.268 328.108124 58.431999 328.19873 0.351 347.187378 0.529 444.170837 18.566999 444.240936 0.244 END IONS BEGIN IONS TITLE=CCMSLIB00010147910 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147910 SCANS=18186 79.054001 0.868 91.053993 3.099 93.044479 0.646 97.064499 0.861 108.055435 0.842 115.054054 9.591 116.062141 0.233 117.069672 94.304001 117.078476 0.969 117.084724 1.2 117.089119 0.867 117.094772 0.431 118.039871 2.601 135.066406 100.0 135.077011 1.381 135.085098 1.128 135.090454 0.929 135.097488 0.393 136.050507 1.965 161.082047 0.326 173.526642 0.412 173.531525 0.27 187.097961 0.311 213.11412 0.482 231.124649 49.801998 249.135223 3.01 328.108704 2.28 END IONS BEGIN IONS TITLE=CCMSLIB00010147911 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147911 SCANS=18187 115.054314 0.526 117.050644 0.437 117.069954 81.769997 117.077484 1.316 117.084908 0.528 117.089684 0.674 135.066742 6.433 173.523026 0.722 173.53093 0.466 213.114288 0.517 231.124695 32.212002 249.135193 1.093 328.0159 0.633 328.037537 0.459 328.108093 100.0 328.19873 0.6 347.187012 0.905 444.170746 8.931 444.240936 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010147912 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147912 SCANS=18188 49.350693 1.705 49.353619 1.584 117.06974 46.872002 149.716705 1.209 173.518646 1.37 173.524185 1.748 231.124298 7.468 328.108063 100.0 347.188171 1.165 444.170868 84.372002 END IONS BEGIN IONS TITLE=CCMSLIB00010147913 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147913 SCANS=18189 79.054001 0.868 91.053993 3.099 93.044479 0.646 97.064499 0.861 108.055435 0.842 115.054054 9.591 116.062141 0.233 117.069672 94.304001 117.078476 0.969 117.084724 1.2 117.089119 0.867 117.094772 0.431 118.039871 2.601 135.066406 100.0 135.077011 1.381 135.085098 1.128 135.090454 0.929 135.097488 0.393 136.050507 1.965 161.082047 0.326 173.531525 0.27 187.097961 0.311 213.11412 0.482 231.124649 49.801998 249.135223 3.01 328.108704 2.28 END IONS BEGIN IONS TITLE=CCMSLIB00010147914 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147914 SCANS=18190 115.054314 0.526 117.050644 0.437 117.069962 81.769997 117.077484 1.316 117.084908 0.528 117.089684 0.674 135.066742 6.433 173.53093 0.466 213.114288 0.517 231.124695 32.212002 249.135193 1.093 328.0159 0.633 328.037537 0.459 328.108093 100.0 328.19873 0.6 347.187012 0.905 444.170746 8.931 444.240936 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010147915 PEPMASS=444.17 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=MCE-DRUG NAME=Pevonedistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 INCHIAUX=MPUQHZXIXSTTDU-QXGSTGNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147915 SCANS=18191 49.350693 1.705 49.353619 1.584 117.069733 46.872002 149.716705 1.209 173.524185 1.748 231.124298 7.468 328.108063 100.0 347.188171 1.165 444.170837 84.372002 END IONS BEGIN IONS TITLE=CCMSLIB00010147916 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 INCHIAUX=PLHJCIYEEKOWNM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147916 SCANS=18192 42.033741 1.807 54.348106 0.263 56.049286 1.587 83.053635 0.635 83.059967 100.0 83.065987 2.604 83.068748 2.457 83.071671 1.053 83.075043 0.479 125.015076 0.317 130.065231 0.221 138.010315 18.18 149.710205 0.13 149.713287 0.366 149.715698 0.719 149.718887 0.409 165.07019 0.152 173.5215 0.269 173.523819 0.506 173.526215 0.308 173.527756 0.443 193.089081 0.187 203.073532 0.163 206.09668 0.172 207.104553 0.658 217.089096 0.174 220.076218 0.45 227.049896 0.491 234.091827 0.355 235.098663 0.348 238.042206 0.262 242.073624 1.102 254.037415 0.245 255.045029 0.419 270.068634 9.482 295.063904 1.014 407.071899 11.79 489.124664 8.175 END IONS BEGIN IONS TITLE=CCMSLIB00010147917 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 INCHIAUX=PLHJCIYEEKOWNM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147917 SCANS=18193 42.033741 1.807 54.348106 0.263 56.049286 1.587 83.053635 0.635 83.059967 100.0 83.065987 2.604 83.068748 2.457 83.071671 1.053 83.075043 0.479 125.014771 0.273 138.010315 18.18 173.525497 0.499 173.528442 0.443 207.104538 0.658 227.049484 0.247 234.091827 0.355 235.098663 0.348 238.042206 0.262 242.073624 1.102 255.045135 0.419 270.068634 9.482 295.063904 1.014 407.071899 11.79 489.124664 8.175 END IONS BEGIN IONS TITLE=CCMSLIB00010147918 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 INCHIAUX=PLHJCIYEEKOWNM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147918 SCANS=18194 42.033726 1.878 56.049286 1.649 83.060066 100.0 83.066078 2.43 83.068909 2.297 83.071686 1.093 83.07502 0.398 125.014771 0.284 138.010315 18.896999 173.525497 0.518 207.104538 0.684 227.049484 0.257 234.091827 0.369 235.098663 0.362 238.042206 0.272 242.073624 1.146 255.045135 0.436 270.068634 9.856 295.063904 1.054 407.072388 2.745 END IONS BEGIN IONS TITLE=CCMSLIB00010147919 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 INCHIAUX=PLHJCIYEEKOWNM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147919 SCANS=18195 42.033836 0.279 83.053635 0.635 83.059998 100.0 83.066086 2.604 83.068878 2.457 83.071671 1.053 83.075058 0.479 173.529068 0.373 407.07196 11.79 489.124847 0.789 END IONS BEGIN IONS TITLE=CCMSLIB00010147920 PEPMASS=489.124 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=MCE-DRUG NAME=Tipifarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1 INCHI=InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 INCHIAUX=PLHJCIYEEKOWNM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147920 SCANS=18196 54.348106 0.508 83.059723 100.0 83.065788 4.712 83.068298 2.935 83.07164 1.134 173.527924 0.856 407.071625 16.254999 489.124634 15.798 END IONS BEGIN IONS TITLE=CCMSLIB00010147921 PEPMASS=544.114 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=MCE-DRUG NAME=Bitopertin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F INCHI=InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 INCHIAUX=YUUGYIUSCYNSQR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147921 SCANS=18197 44.979431 0.861 46.995071 1.114 49.750072 0.179 50.015186 0.121 51.004185 1.383 51.023018 0.395 52.03083 0.205 53.00227 0.873 53.038643 0.307 54.046478 0.261 55.017941 0.401 58.995049 0.214 61.010643 0.111 62.989956 0.172 63.022984 0.53 64.030785 0.817 65.038605 0.393 67.054237 0.144 68.025703 0.348 68.049454 0.251 68.994637 0.139 68.997154 0.128 69.033516 0.223 70.995018 0.127 73.010689 0.324 73.758308 0.227 75.022987 0.191 77.019768 11.805 77.025192 0.206 77.038605 0.222 78.984871 6.876 79.017876 1.235 80.025696 0.153 81.033524 0.143 82.004951 0.356 87.026337 0.4 91.01796 0.092 91.054283 1.25 92.025703 8.786 95.012833 0.13 95.049202 0.29 96.020622 1.271 97.010704 0.198 97.028397 0.143 99.997864 0.099 101.005653 0.369 101.038597 0.177 102.046577 0.133 103.054298 1.302 105.033585 0.29 107.012825 1.945 107.04937 0.247 108.020721 0.637 109.028503 0.139 110.036293 0.229 118.041451 0.602 119.012909 0.219 119.049294 2.173 120.020683 16.836 120.022804 0.223 120.025681 0.135 120.03701 0.252 121.04483 0.11 122.016327 0.248 123.007774 0.511 123.044182 0.364 124.015579 0.637 125.023407 2.348 129.033554 0.089 129.0448 0.118 136.015701 0.421 138.031342 0.19 146.036301 0.129 147.04425 28.517 147.071396 0.184 148.032013 0.258 149.039917 1.505 149.706558 0.136 149.713425 0.409 149.716217 0.443 149.719452 0.223 149.729584 0.13 150.04863 0.242 151.035507 0.532 152.010635 1.768 152.043457 0.475 153.018311 0.158 167.030624 0.4 168.038467 1.316 169.02626 0.26 169.046417 0.551 170.033844 0.115 171.011368 1.055 173.514297 0.181 173.521255 0.38 173.523621 0.39 173.525589 0.405 173.532486 0.223 175.039322 0.176 177.035156 3.634 183.011337 0.217 186.029053 0.271 187.037064 0.254 189.021957 0.616 195.025635 1.773 196.03363 0.858 197.041306 2.009 198.029083 1.93 198.96312 0.553 198.971741 0.433 198.995514 0.119 199.006317 73.676003 199.017136 0.155 199.037338 4.701 199.062592 0.192 201.002151 0.405 214.024597 0.242 215.032349 0.327 216.040131 2.62 217.017365 0.181 217.047729 1.383 225.022217 1.691 227.017914 1.007 230.019241 0.273 231.012726 0.304 235.073242 0.261 236.076477 0.202 247.024261 0.931 248.080765 0.813 255.012863 0.453 275.019073 1.288 277.014832 5.109 294.945587 0.637 295.005402 0.137 295.016815 0.173 295.025085 100.0 295.086761 0.485 295.102966 0.598 338.068787 0.207 524.1073 0.588 544.112976 3.819 END IONS BEGIN IONS TITLE=CCMSLIB00010147922 PEPMASS=544.114 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=MCE-DRUG NAME=Bitopertin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F INCHI=InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 INCHIAUX=YUUGYIUSCYNSQR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147922 SCANS=18198 44.979446 0.316 46.99511 0.182 49.750072 0.179 51.0042 1.383 55.018013 0.186 68.049423 0.251 73.758308 0.227 77.019775 11.805 77.025192 0.206 78.984879 6.876 87.026344 0.4 91.054398 0.66 92.025772 1.086 96.020691 0.331 101.005783 0.284 103.054352 0.687 107.012901 0.569 107.04937 0.247 108.02092 0.375 118.041489 0.602 119.049332 2.173 120.020821 7.103 123.007904 0.265 123.04435 0.296 124.015617 0.367 125.023476 1.799 136.015747 0.421 138.031342 0.19 147.044296 28.517 147.071396 0.184 148.032135 0.258 149.040009 1.505 149.716461 0.34 150.04863 0.242 152.010757 1.768 152.043518 0.475 167.03067 0.4 168.038528 1.316 169.046463 0.551 171.011429 1.055 173.514297 0.181 173.521225 0.38 173.526459 0.405 173.532486 0.223 175.039322 0.176 177.035187 3.634 183.011429 0.217 186.029266 0.213 187.037064 0.254 189.022003 0.616 195.025665 1.773 196.033646 0.858 197.041336 2.009 198.029724 0.619 198.96312 0.553 198.971741 0.433 199.006393 73.676003 199.037659 4.701 199.062592 0.192 201.002213 0.405 214.024597 0.242 215.032349 0.327 216.040207 2.62 217.017365 0.181 217.04776 1.383 225.022232 1.691 227.01796 1.007 230.019928 0.182 231.012726 0.304 235.073242 0.261 236.076477 0.202 247.024307 0.931 248.080734 0.813 255.012863 0.453 275.019073 1.288 277.014954 5.109 294.945587 0.637 295.025055 100.0 295.086761 0.485 295.102966 0.598 338.068787 0.207 524.1073 0.588 544.112976 3.819 END IONS BEGIN IONS TITLE=CCMSLIB00010147923 PEPMASS=544.114 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=MCE-DRUG NAME=Bitopertin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F INCHI=InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 INCHIAUX=YUUGYIUSCYNSQR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147923 SCANS=18199 44.979446 0.429 46.99511 0.247 49.750072 0.243 51.0042 1.877 55.018013 0.253 68.049423 0.341 77.019783 16.021999 77.025192 0.279 78.984894 9.332 87.026344 0.542 91.054398 0.896 92.025772 1.474 96.020691 0.449 101.005783 0.386 103.054352 0.932 107.012901 0.773 107.04937 0.335 108.02092 0.509 118.041489 0.817 119.049332 2.949 120.020821 9.641 123.007904 0.36 123.04435 0.401 124.015617 0.498 125.023476 2.442 136.015747 0.572 138.031342 0.258 147.044312 38.706001 147.071396 0.25 148.032135 0.35 149.040009 2.043 150.04863 0.328 152.010757 2.4 152.043518 0.645 167.03067 0.544 168.038528 1.787 169.046463 0.747 171.011429 1.432 173.514297 0.245 173.532486 0.303 175.039322 0.24 177.035187 4.933 183.011429 0.295 186.029266 0.289 187.037064 0.344 189.022003 0.836 195.025665 2.407 196.033646 1.165 197.041336 2.727 198.029724 0.84 198.96312 0.75 198.971741 0.588 199.006393 100.0 199.037766 6.381 199.062592 0.26 201.002213 0.55 214.024597 0.329 215.032349 0.444 216.040024 3.556 217.017365 0.246 217.04776 1.877 225.022232 2.295 227.01796 1.367 230.019928 0.248 231.012726 0.413 235.073242 0.354 247.024307 1.264 255.012863 0.614 275.019073 1.749 277.014984 6.934 295.025726 18.065001 END IONS BEGIN IONS TITLE=CCMSLIB00010147924 PEPMASS=544.114 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=MCE-DRUG NAME=Bitopertin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F INCHI=InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 INCHIAUX=YUUGYIUSCYNSQR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147924 SCANS=18200 73.758308 0.227 77.019363 0.273 78.984428 0.265 147.043869 0.837 173.521225 0.38 199.006241 0.836 199.036591 0.473 216.041412 0.386 236.076477 0.202 248.080887 0.813 275.019043 0.241 277.014557 0.423 294.945587 0.637 295.025085 100.0 295.086761 0.485 295.103455 0.598 338.068787 0.207 524.107727 0.385 544.114868 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010147925 PEPMASS=544.114 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=MCE-DRUG NAME=Bitopertin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F INCHI=InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 INCHIAUX=YUUGYIUSCYNSQR-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147925 SCANS=18201 149.716461 0.927 173.526459 1.105 248.080475 1.217 295.02478 100.0 295.101776 0.654 524.106995 1.602 544.112732 10.41 END IONS BEGIN IONS TITLE=CCMSLIB00010147926 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147926 SCANS=18202 43.465336 1.215 43.467751 1.129 44.049561 0.725 56.049419 0.55 57.013523 1.605 58.065094 2.011 58.76984 0.172 59.029163 0.501 62.015133 0.178 63.02293 0.845 65.038582 0.214 67.04158 0.277 67.054153 1.339 68.049416 0.385 70.028656 0.299 70.065056 1.001 71.060257 0.695 71.072845 1.115 72.080688 4.591 74.096436 1.583 79.053993 0.157 80.049416 0.328 81.013535 0.089 81.069733 0.441 82.065117 0.802 83.029129 8.68 83.035286 0.161 84.068115 0.292 84.080727 0.676 85.075951 0.777 85.088531 0.222 86.096359 10.938 86.102425 0.156 86.105621 0.185 89.038567 0.692 95.049126 0.365 97.076019 0.493 97.796333 0.1 97.80365 0.145 98.060051 0.589 98.083824 0.419 99.055275 0.324 99.091652 2.848 100.075676 0.936 100.112122 12.759 107.060341 0.652 109.027344 0.213 109.04483 100.0 109.048454 0.099 109.051994 1.641 109.058228 1.198 109.062103 0.815 109.067383 0.407 109.072327 0.216 110.060066 4.579 111.091713 0.799 112.112366 0.099 113.107346 1.951 114.115227 1.118 115.054306 0.452 118.068642 0.103 121.044891 1.595 121.052437 0.065 122.01519 0.118 122.060173 1.053 125.029373 0.283 127.08667 15.38 127.094872 0.253 135.05545 3.413 136.055832 0.462 139.001358 0.285 139.054306 0.311 148.055969 0.209 149.039948 0.204 149.705627 0.072 149.710068 0.064 149.712753 0.079 149.715576 0.521 149.717987 0.245 149.725952 0.068 152.016754 2.546 153.017242 0.518 155.118088 0.22 159.060913 0.525 161.063751 0.184 161.076569 1.025 163.054352 0.175 164.051086 0.167 164.062164 0.824 165.07016 4.739 166.077988 2.8 168.037277 0.109 169.043442 1.252 173.515823 0.254 173.518219 0.287 173.521393 0.182 173.523544 0.399 173.526367 0.19 173.533417 0.182 174.046661 0.276 174.071991 1.993 175.092957 0.152 177.066864 0.226 179.086288 0.213 180.035461 5.575 181.043457 0.293 185.076721 0.419 193.043686 1.771 195.061325 0.235 202.103302 9.401 207.023026 0.326 208.030792 1.781 208.051285 0.092 209.038483 1.29 215.067612 0.581 227.09816 0.234 230.098495 8.792 233.058105 0.332 235.01796 0.654 235.030823 0.445 235.053085 1.507 235.07373 89.679001 235.129272 0.51 236.078796 0.205 242.085526 0.191 247.074646 0.205 248.081985 0.229 255.094116 0.727 261.086792 0.179 263.105377 2.163 276.10083 0.461 278.116028 0.827 289.054901 0.165 289.081726 11.62 290.174835 0.099 304.095154 0.147 317.076172 29.316999 317.163025 0.19 319.14325 2.216 333.159088 2.248 347.138062 0.939 349.189636 0.179 349.194946 0.131 351.154236 0.132 351.20462 5.5 361.153595 0.724 389.184021 0.12 391.046448 0.133 391.080597 0.432 391.104645 0.337 391.19989 61.758999 391.295288 0.384 391.318726 0.468 391.352783 0.138 392.20285 0.262 486.145386 0.801 594.184265 0.168 667.271545 1.2 END IONS BEGIN IONS TITLE=CCMSLIB00010147927 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147927 SCANS=18203 43.465336 1.215 43.467751 1.129 56.049419 0.55 57.013466 1.549 58.065094 2.011 58.76984 0.172 59.029083 0.345 62.015133 0.178 63.022892 0.612 65.038582 0.214 67.041527 0.277 67.054146 1.339 68.049416 0.385 70.028656 0.299 70.065056 1.001 71.060257 0.695 71.072845 1.115 72.080681 4.591 74.096436 1.583 79.053993 0.157 80.049416 0.328 81.069733 0.441 82.065094 0.802 83.029091 8.68 83.035286 0.161 84.068115 0.292 84.080727 0.676 85.075951 0.777 85.088531 0.222 86.096359 10.938 86.102425 0.156 86.105621 0.185 89.038559 0.692 95.049126 0.365 97.076019 0.493 97.796333 0.1 97.80365 0.145 98.060051 0.589 98.083824 0.419 99.055275 0.324 99.091652 2.848 100.075676 0.936 100.112122 12.759 107.060341 0.652 109.027344 0.213 109.044823 100.0 109.051994 1.641 109.058228 1.198 109.062103 0.815 109.067383 0.407 109.072327 0.216 110.060059 4.579 111.091713 0.799 112.112366 0.099 113.107346 1.951 114.115227 1.118 118.068642 0.103 121.044891 1.595 122.060173 1.053 125.029297 0.283 127.08667 15.38 127.094872 0.253 135.055466 3.413 136.055832 0.462 139.001358 0.285 148.055969 0.209 149.039948 0.204 152.016754 2.546 153.017273 0.518 155.118088 0.22 159.060913 0.525 161.063766 0.184 161.076599 1.025 164.051086 0.167 165.07045 1.842 166.078094 1.64 169.043442 1.252 173.515823 0.254 173.518219 0.287 173.522507 0.388 173.533417 0.182 174.072006 1.993 175.092957 0.152 177.066864 0.226 179.086288 0.213 180.035461 5.575 181.043457 0.293 185.076721 0.419 193.043747 1.771 195.061325 0.235 202.103348 9.401 207.023026 0.326 208.030869 1.781 208.051285 0.092 209.038483 1.29 215.067612 0.581 227.09816 0.234 230.098541 8.792 233.058105 0.332 235.01796 0.654 235.030823 0.445 235.053085 1.507 235.073792 89.679001 235.129272 0.51 236.078796 0.205 242.085526 0.191 247.074646 0.205 248.081985 0.229 255.094116 0.727 261.086792 0.179 263.105377 2.163 276.10083 0.461 278.116028 0.827 289.054901 0.165 289.081879 11.62 290.174835 0.099 304.095154 0.147 317.076202 29.316999 317.163025 0.19 319.14325 2.216 333.159088 2.248 347.138062 0.939 349.189636 0.179 349.194946 0.131 351.154236 0.132 351.20462 5.5 361.153595 0.724 389.184021 0.12 391.046448 0.133 391.080597 0.432 391.104645 0.337 391.19989 61.758999 391.295288 0.384 391.318726 0.468 391.352783 0.138 392.20285 0.262 486.145386 0.801 594.184265 0.168 667.271545 1.2 END IONS BEGIN IONS TITLE=CCMSLIB00010147928 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147928 SCANS=18204 56.049419 0.55 57.013466 1.549 58.065086 2.011 58.76984 0.172 59.029083 0.345 62.015133 0.178 63.022892 0.612 65.038582 0.214 67.041527 0.277 67.054146 1.339 68.049416 0.385 70.028656 0.299 70.065056 1.001 71.060257 0.695 71.072845 1.115 72.080666 4.591 74.096375 0.752 79.053993 0.157 80.049416 0.328 81.069733 0.441 82.065094 0.802 83.029083 8.68 83.035286 0.161 84.068115 0.292 84.080727 0.676 85.075951 0.777 85.088531 0.222 86.096344 10.938 86.102425 0.156 86.105621 0.185 89.038559 0.692 95.049126 0.365 97.076019 0.493 98.060051 0.589 98.083824 0.419 99.055275 0.324 99.091652 2.848 100.075676 0.936 100.112068 7.72 107.060341 0.652 109.044792 100.0 109.052406 1.641 109.058228 1.198 109.061989 0.815 109.067383 0.407 109.072327 0.216 110.060059 4.579 111.091713 0.799 113.107361 1.951 114.115181 0.485 121.044876 1.595 122.060173 1.053 125.029297 0.283 127.086662 15.38 127.094872 0.253 135.055466 3.413 136.055832 0.462 139.001358 0.285 148.055969 0.209 149.039948 0.204 152.016754 2.546 153.017273 0.518 155.118088 0.22 159.060913 0.525 161.063766 0.184 161.076599 1.025 164.051086 0.167 165.07045 1.842 166.078094 1.64 169.043442 1.252 173.515823 0.254 173.533417 0.182 174.072006 1.993 175.092957 0.152 177.066849 0.226 179.086288 0.213 180.035461 5.575 181.043457 0.293 185.076721 0.419 193.043747 1.771 195.061325 0.235 202.103348 9.401 207.022949 0.254 208.030914 1.781 209.03862 0.32 215.067612 0.581 227.09816 0.234 230.098557 8.792 233.058105 0.332 235.017639 0.654 235.030823 0.445 235.053085 1.507 235.073853 89.679001 235.129562 0.51 236.078796 0.205 242.085526 0.191 247.074646 0.205 248.081985 0.229 255.094116 0.727 261.086792 0.179 263.105347 2.163 276.10083 0.461 278.116333 0.223 289.054901 0.165 289.082184 10.745 304.095154 0.147 317.077148 0.233 319.14325 2.216 333.159088 2.248 347.138062 0.939 361.153595 0.724 391.201599 3.437 END IONS BEGIN IONS TITLE=CCMSLIB00010147929 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147929 SCANS=18205 43.465385 2.146 43.467838 1.512 58.065193 0.255 72.080902 0.517 74.096466 2.794 83.029282 0.711 86.096466 4.779 97.796333 0.177 97.803734 0.219 100.112175 22.521999 109.027344 0.377 109.044914 71.695 109.051216 1.519 109.062393 0.564 112.112366 0.176 113.107224 0.322 114.11528 1.974 118.068642 0.182 121.045013 0.279 127.086845 0.711 173.523239 0.685 177.066879 0.202 202.103134 0.384 207.023071 0.575 208.030731 1.121 208.051285 0.163 209.038528 2.278 230.098373 1.462 235.019531 0.235 235.073669 48.868999 235.128433 0.32 263.105865 0.273 278.115936 1.46 289.081635 20.511999 290.174835 0.175 317.076355 51.751999 317.163025 0.335 349.194946 0.232 351.154236 0.233 351.204987 7.897 389.184021 0.213 391.046448 0.234 391.080658 0.757 391.105225 0.542 391.200226 100.0 391.296173 0.486 391.318909 0.732 392.203613 0.462 486.145905 0.633 594.185303 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010147930 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147930 SCANS=18206 43.465282 1.92 43.467682 1.827 74.096397 0.311 86.096214 1.19 97.803574 0.235 100.111923 3.086 109.044685 11.111 114.11512 0.61 173.518219 0.465 173.521744 0.601 209.038132 0.424 235.07341 9.638 289.080902 0.751 317.075958 26.92 349.189636 0.291 351.204346 8.905 391.080566 0.699 391.104126 0.545 391.199524 100.0 391.294678 0.623 391.318542 0.757 391.352783 0.223 392.201813 0.317 486.145172 1.297 594.183655 0.272 667.271545 1.944 END IONS BEGIN IONS TITLE=CCMSLIB00010147931 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147931 SCANS=18207 56.049419 0.55 57.013466 1.549 58.065086 2.011 58.76984 0.172 59.029083 0.345 62.015133 0.178 63.022892 0.612 65.038582 0.214 67.041527 0.277 67.054146 1.339 68.049416 0.385 70.028656 0.299 70.065056 1.001 71.060257 0.695 71.072845 1.115 72.080666 4.591 74.096375 0.752 79.053993 0.157 80.049416 0.328 81.069733 0.441 82.065094 0.802 83.029083 8.68 83.035286 0.161 84.068115 0.292 84.080727 0.676 85.075951 0.777 85.088531 0.222 86.096344 10.938 86.102425 0.156 86.105621 0.185 89.038559 0.692 95.049126 0.365 97.076019 0.493 98.060051 0.589 98.083824 0.419 99.055275 0.324 99.091652 2.848 100.075676 0.936 100.112068 7.72 107.060341 0.652 109.044792 100.0 109.052406 1.641 109.058228 1.198 109.061989 0.815 109.067383 0.407 109.072327 0.216 110.060059 4.579 111.091713 0.799 113.107361 1.951 114.115181 0.485 121.044876 1.595 122.060173 1.053 125.029297 0.283 127.08667 15.38 127.094872 0.253 135.055466 3.413 136.055832 0.462 139.001358 0.285 148.055969 0.209 149.039948 0.204 152.016754 2.546 153.017273 0.518 155.118088 0.22 159.060913 0.525 161.063766 0.184 161.076599 1.025 164.051086 0.167 165.07045 1.842 166.078094 1.64 169.043442 1.252 173.514938 0.193 173.533417 0.182 174.072006 1.993 175.092957 0.152 177.066849 0.226 179.086288 0.213 180.035461 5.575 181.043457 0.293 185.076721 0.419 193.043747 1.771 195.061325 0.235 202.103348 9.401 207.022949 0.254 208.030914 1.781 209.03862 0.32 215.067612 0.581 227.09816 0.234 230.098572 8.792 233.058105 0.332 235.017639 0.654 235.030823 0.445 235.053085 1.507 235.073853 89.679001 235.129562 0.51 236.078796 0.205 242.085526 0.191 247.074646 0.205 248.081985 0.229 255.094116 0.727 261.086792 0.179 263.105347 2.163 276.10083 0.461 278.116333 0.223 289.054901 0.165 289.082184 10.745 304.095154 0.147 317.077148 0.233 319.14325 2.216 333.159088 2.248 347.138062 0.939 361.153595 0.724 391.201599 3.437 END IONS BEGIN IONS TITLE=CCMSLIB00010147932 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147932 SCANS=18208 43.465385 2.146 43.467838 1.512 58.065193 0.255 72.080902 0.517 74.096466 2.794 83.029282 0.711 86.096466 4.779 97.796333 0.177 97.803734 0.219 100.112183 22.521999 109.027344 0.377 109.044914 71.695 109.051216 1.519 109.062393 0.564 112.112366 0.176 113.107224 0.322 114.11528 1.974 118.068642 0.182 121.045013 0.279 127.086845 0.711 173.523239 0.617 177.066879 0.202 202.103134 0.384 207.023071 0.575 208.030731 1.121 208.051285 0.163 209.038528 2.278 230.098373 1.462 235.019531 0.235 235.073669 48.868999 235.128433 0.32 263.105865 0.273 278.115936 1.46 289.081635 20.511999 290.174835 0.175 317.076355 51.751999 317.163025 0.335 349.194946 0.232 351.154236 0.233 351.204987 7.897 389.184021 0.213 391.046448 0.234 391.080658 0.757 391.105225 0.542 391.200195 100.0 391.296173 0.486 391.318909 0.732 392.203613 0.462 486.145905 0.633 594.185303 0.18 END IONS BEGIN IONS TITLE=CCMSLIB00010147933 PEPMASS=667.272 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=MCE-DRUG NAME=Darapladib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 INCHI=InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 INCHIAUX=WDPFJWLDPVQCAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147933 SCANS=18209 43.465282 1.92 43.467682 1.827 74.096397 0.311 86.096214 1.19 97.803574 0.235 100.111923 3.086 109.044685 11.111 114.11512 0.61 173.521744 0.601 209.038132 0.424 235.07341 9.638 289.080902 0.751 317.075928 26.92 349.189636 0.291 351.204346 8.905 391.080566 0.699 391.104126 0.545 391.199493 100.0 391.294678 0.623 391.318542 0.757 391.352783 0.223 392.201813 0.317 486.145172 1.297 594.183655 0.272 667.271545 1.944 END IONS BEGIN IONS TITLE=CCMSLIB00010147934 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147934 SCANS=18210 41.03867 1.221 42.033924 0.941 43.017918 0.428 44.013165 0.206 46.99506 0.304 50.01516 0.462 51.02298 3.497 53.0023 0.085 53.038616 18.976999 54.033894 0.358 55.017891 1.825 55.054234 1.505 56.049488 0.126 57.033535 0.223 58.932678 3.268 59.940468 2.048 61.010574 1.342 62.015106 0.458 62.01849 0.226 62.989906 0.109 63.022938 4.108 63.997757 2.333 64.01815 0.119 64.030914 0.098 65.038582 33.250999 65.040611 0.349 67.01783 4.705 68.013054 0.14 68.049561 0.101 70.02877 0.185 70.065063 1.307 73.956108 0.16 75.022957 0.12 75.935394 0.365 76.943192 0.122 77.038551 0.707 78.046387 0.127 79.021126 7.599 79.023262 0.113 79.041733 0.089 79.054153 1.016 80.049438 6.348 81.033356 0.384 83.012749 0.187 83.036583 0.33 84.044411 0.238 87.022881 0.108 89.038567 1.913 91.046844 0.372 91.054115 96.934998 91.057419 0.87 91.060303 1.335 91.064255 1.447 91.06723 0.867 91.071358 0.414 94.028847 0.087 95.049126 1.542 96.044403 1.415 97.052284 0.15 98.060005 0.539 102.046371 0.108 103.054169 0.733 103.912521 0.332 104.920372 0.168 105.044739 0.18 105.069794 6.415 105.928215 0.659 108.044373 4.383 113.038589 0.111 115.051903 0.084 115.05423 12.37 116.06208 0.521 117.064941 0.226 117.067444 0.098 117.069817 30.295 117.071884 0.403 117.074745 0.205 117.078308 0.314 117.084602 0.378 122.930901 0.193 123.938751 1.05 124.039345 0.229 125.047157 0.475 126.033058 0.391 126.043221 0.387 126.049377 0.215 126.054878 100.0 126.057091 0.904 126.059799 0.745 126.063347 1.292 126.071609 1.055 126.076355 0.771 126.082825 0.326 128.034195 0.833 135.938873 0.178 137.954391 6.947 139.933823 0.185 141.949463 0.27 149.715515 0.246 149.722046 0.206 153.950043 0.242 155.964966 2.956 169.944534 0.402 173.521561 0.166 181.94455 1.0 186.033371 0.195 187.955231 0.414 199.954987 4.421 215.969086 0.278 217.965866 0.22 222.971771 0.16 260.128479 41.613998 260.191528 0.234 END IONS BEGIN IONS TITLE=CCMSLIB00010147935 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147935 SCANS=18211 53.038498 1.271 55.054123 0.646 59.940353 0.653 61.010506 1.384 65.038437 2.099 67.017624 0.364 70.064919 0.614 79.021042 7.839 79.0541 0.971 80.049301 1.859 81.033089 0.197 91.046844 0.384 91.054016 100.0 91.060303 1.377 91.064255 1.492 91.06723 0.894 91.071358 0.427 95.049118 0.338 96.044464 0.203 98.059914 0.323 103.054123 0.7 105.069725 6.618 105.928268 0.266 108.044289 1.537 115.054153 1.548 117.069725 24.719999 117.078308 0.324 117.084602 0.39 123.938744 1.083 126.033058 0.403 126.043221 0.399 126.054787 83.248001 126.063614 1.333 126.071609 1.088 126.076355 0.795 126.082825 0.337 128.034073 0.26 137.954361 7.167 139.933823 0.191 141.949448 0.278 149.722046 0.213 153.950043 0.25 155.964966 3.05 169.944534 0.415 173.521561 0.171 181.94455 1.031 186.033371 0.201 187.955231 0.427 199.954987 4.56 215.969086 0.287 217.965866 0.227 222.971771 0.165 260.128479 42.93 260.191528 0.241 END IONS BEGIN IONS TITLE=CCMSLIB00010147936 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147936 SCANS=18212 53.038498 1.271 55.054123 0.646 59.940353 0.653 61.010525 1.384 65.038437 2.099 67.017624 0.364 70.064919 0.614 79.021042 7.839 79.0541 0.971 80.049301 1.859 81.033089 0.197 91.054062 100.0 91.06002 1.377 91.064354 1.282 91.067184 0.894 91.071465 0.427 95.049118 0.338 96.044464 0.203 98.059914 0.323 103.054123 0.7 105.069794 6.618 105.928268 0.266 108.044289 1.537 115.054153 1.548 117.069824 9.844 123.938744 1.083 126.033051 0.403 126.054878 65.959999 126.06292 1.333 126.072197 0.514 126.076591 0.532 126.082962 0.234 128.034073 0.26 137.954468 1.908 141.949448 0.278 155.964996 0.68 186.033371 0.201 END IONS BEGIN IONS TITLE=CCMSLIB00010147937 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147937 SCANS=18213 61.010433 0.506 79.020958 0.465 91.046844 0.461 91.053879 83.502998 91.060753 1.29 91.064171 1.793 91.067177 0.745 91.071213 0.402 105.069572 6.169 117.069572 29.695 117.078537 0.389 117.084602 0.469 126.043221 0.48 126.054626 100.0 126.064804 1.521 126.071243 1.308 126.076012 0.956 126.082664 0.404 137.954315 8.609 139.933823 0.23 153.950211 0.3 155.964951 3.183 169.944229 0.498 181.944443 1.091 187.955231 0.495 199.954895 0.763 260.128601 8.458 END IONS BEGIN IONS TITLE=CCMSLIB00010147938 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147938 SCANS=18214 91.054153 52.022999 91.060135 0.804 91.064217 0.553 91.067474 0.46 105.069832 4.133 117.069847 35.011002 117.078056 0.465 126.033066 0.515 126.054901 100.0 126.063118 1.85 126.071846 0.672 126.076622 0.868 126.082924 0.304 137.954422 3.711 149.722046 0.335 153.949829 0.319 155.964981 4.796 169.945084 0.354 173.521561 0.269 181.944641 1.622 187.955215 0.672 199.955002 7.172 215.969086 0.452 217.965866 0.357 222.971771 0.26 260.128479 67.511002 260.191528 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010147939 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147939 SCANS=18215 53.038498 1.271 55.054123 0.646 59.940395 0.653 61.010544 1.384 65.038437 2.099 67.017624 0.364 70.064919 0.614 79.021057 7.839 79.0541 0.971 80.049301 1.859 81.033089 0.197 91.054062 100.0 91.06002 1.377 91.064354 1.282 91.067184 0.894 91.071465 0.427 95.049118 0.338 96.044464 0.203 98.059914 0.323 103.054123 0.7 105.069794 6.618 105.928299 0.266 108.044289 1.537 115.054153 1.548 117.069824 9.844 123.938744 1.083 126.033051 0.403 126.054886 65.959999 126.06292 1.333 126.072197 0.514 126.076591 0.532 126.082962 0.234 128.034073 0.26 137.954498 1.908 141.94931 0.278 155.96492 0.68 186.033371 0.201 END IONS BEGIN IONS TITLE=CCMSLIB00010147940 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147940 SCANS=18216 61.010384 0.506 79.02095 0.465 91.046844 0.461 91.053864 83.502998 91.060753 1.29 91.064171 1.793 91.067177 0.745 91.071213 0.402 105.069557 6.169 117.069557 29.695 117.078537 0.389 117.084602 0.469 126.042763 0.48 126.054611 100.0 126.064629 1.521 126.071243 1.308 126.076012 0.956 126.082664 0.404 137.954208 8.609 139.933823 0.23 153.95018 0.3 155.964828 3.183 169.944138 0.498 181.94429 1.091 187.955231 0.495 199.954956 0.763 260.12854 8.458 END IONS BEGIN IONS TITLE=CCMSLIB00010147941 PEPMASS=260.128 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=MCE-DRUG NAME=SCHEMBL15453030 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1 INCHI=InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/t13-/m1/s1 INCHIAUX=FAYRGKKCBATAET-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147941 SCANS=18217 91.054161 52.022999 91.060135 0.804 91.064217 0.553 91.067474 0.46 105.069847 4.133 117.069855 35.011002 117.078056 0.465 126.033066 0.515 126.054909 100.0 126.063118 1.85 126.071846 0.672 126.076622 0.868 126.082924 0.304 137.954437 3.711 149.72142 0.335 153.949829 0.319 155.965042 4.796 169.944962 0.317 173.521561 0.269 181.944763 1.622 187.955109 0.672 199.955017 7.172 215.968811 0.452 217.966415 0.357 222.971771 0.26 260.128479 67.511002 260.191528 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010147942 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147942 SCANS=18218 41.76804 0.15 51.023048 0.063 57.51894 0.235 60.986549 0.112 61.010654 0.082 63.022961 0.066 65.038651 0.473 72.937103 0.068 77.038582 0.112 78.033905 0.107 78.997055 0.243 79.021141 0.164 80.049644 0.101 89.038597 0.276 90.046486 0.086 91.054329 3.489 92.049583 0.37 93.057404 0.461 94.065216 0.182 95.049126 0.143 96.044449 0.207 97.007607 0.137 98.99971 0.122 102.046562 0.12 104.049606 0.137 105.057465 0.1 106.992096 0.074 110.060173 1.042 113.038605 0.289 114.04644 0.245 115.05426 1.102 116.0495 0.232 116.062187 0.275 117.057449 3.784 118.055328 0.108 118.060371 0.075 118.065285 9.075 119.07309 1.624 123.005676 0.071 125.015404 7.688 125.038521 0.052 126.046494 0.091 127.041573 0.057 127.054237 0.057 128.04953 0.363 128.062256 0.067 132.057037 0.102 134.060104 0.08 137.01564 0.179 138.046494 0.1 139.000549 0.167 139.054291 8.909 140.04953 3.949 140.062088 2.056 141.057373 0.201 141.069962 0.094 145.06485 0.114 146.060181 0.06 149.713425 0.126 149.71582 0.229 149.718719 0.062 150.046463 0.15 151.030899 0.061 151.054382 0.1 152.049622 0.106 152.062134 0.694 153.057602 0.056 153.069962 0.057 157.011185 0.266 159.007034 0.222 161.038666 0.056 163.054367 0.333 164.049652 0.274 164.062225 0.092 165.057465 0.281 165.070068 0.295 166.065308 14.559 166.073578 0.093 166.995483 0.393 167.03067 0.113 167.040161 0.363 167.046753 0.314 167.055176 0.058 167.057556 0.062 167.059875 0.074 167.062332 0.141 167.064743 0.518 167.073166 68.064003 167.07753 0.056 167.081161 0.335 167.08432 0.189 167.086273 0.103 167.088943 0.058 167.116455 0.125 168.991257 0.171 169.065033 0.258 173.518204 0.109 173.521545 0.054 173.523895 0.131 173.526001 0.065 176.049316 0.06 176.062225 0.077 177.057526 0.122 178.065353 0.15 179.073151 0.227 180.081161 3.959 184.075882 0.174 185.006165 0.087 187.001785 0.12 189.057358 0.089 190.065292 0.256 191.073151 0.31 192.081085 0.421 193.088913 1.073 194.096741 4.222 194.990402 0.374 195.104538 1.11 196.986526 0.316 200.026321 0.13 201.023087 0.065 201.034271 8.779 202.042114 9.627 214.042435 0.273 215.049698 0.076 228.058044 0.705 229.066055 0.219 230.004059 0.176 230.019791 0.651 230.030594 0.493 230.045013 0.053 230.052307 0.148 230.056015 0.269 230.059891 0.669 230.062683 0.412 230.073547 100.0 230.084198 0.535 230.08696 0.607 230.090897 0.192 230.094681 0.091 230.098709 0.054 230.106491 0.053 230.116806 0.492 230.127533 0.62 230.142807 0.23 230.157669 0.13 275.132111 5.61 END IONS BEGIN IONS TITLE=CCMSLIB00010147943 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147943 SCANS=18219 41.767239 0.127 57.516319 0.186 57.519836 0.223 65.038658 0.202 79.021141 0.195 91.054359 1.889 92.049606 0.209 93.057442 0.161 110.060181 0.722 117.057541 2.117 118.055328 0.129 118.065353 6.082 119.073128 0.954 125.015457 6.048 137.015915 0.146 157.011292 0.225 159.007248 0.167 166.06633 0.218 167.03067 0.134 167.040161 0.432 167.046753 0.373 167.073318 54.937 167.116455 0.149 173.518204 0.13 173.524857 0.147 180.081299 4.678 192.081696 0.244 193.089203 0.673 194.096924 3.649 194.990463 0.445 195.104675 1.086 196.986725 0.376 201.034485 7.617 202.042313 6.46 214.042725 0.243 228.058243 0.553 229.066345 0.26 230.004059 0.21 230.019791 0.774 230.030594 0.587 230.073654 100.0 230.116806 0.585 230.127533 0.738 230.142807 0.273 230.157669 0.154 275.132111 6.672 END IONS BEGIN IONS TITLE=CCMSLIB00010147944 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147944 SCANS=18220 41.767239 0.232 65.038658 0.368 79.021416 0.239 91.054359 3.438 92.049606 0.38 93.057442 0.294 110.060181 1.315 117.057541 3.854 118.055328 0.235 118.065353 11.071 119.073128 1.736 125.015457 11.009 137.015915 0.265 157.011292 0.409 159.007248 0.303 166.06633 0.396 167.03067 0.244 167.040161 0.787 167.046753 0.68 167.073318 100.0 167.116455 0.271 173.525543 0.267 180.081299 8.515 192.081696 0.444 193.089203 1.225 194.096924 6.642 195.104675 1.978 201.034485 13.865 202.042313 11.758 214.042725 0.442 228.058243 1.007 229.066345 0.474 230.073837 44.612 END IONS BEGIN IONS TITLE=CCMSLIB00010147945 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147945 SCANS=18221 57.516308 0.201 57.519882 0.211 79.021118 0.182 167.074219 0.182 173.524139 0.15 194.990768 0.478 196.986694 0.406 230.00473 0.207 230.019821 0.837 230.030762 0.634 230.073807 100.0 230.117096 0.418 230.127731 0.708 230.142929 0.246 275.132172 7.208 END IONS BEGIN IONS TITLE=CCMSLIB00010147946 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147946 SCANS=18222 57.516331 0.159 57.519794 0.223 79.020973 0.195 167.074387 0.218 173.518204 0.13 194.990173 0.445 196.986786 0.312 230.003433 0.21 230.019745 0.675 230.030411 0.535 230.073456 100.0 230.116608 0.585 230.12735 0.738 230.1427 0.273 230.157669 0.154 275.131805 1.605 END IONS BEGIN IONS TITLE=CCMSLIB00010147947 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147947 SCANS=18223 41.767239 0.232 65.038658 0.368 79.021416 0.239 91.054398 3.438 92.049606 0.38 93.057442 0.294 110.060249 1.315 117.057579 3.854 118.055328 0.235 118.065399 11.071 119.073196 1.736 125.015511 11.009 137.015915 0.265 157.011139 0.409 159.007294 0.303 166.06633 0.396 167.03067 0.244 167.040161 0.787 167.046753 0.68 167.073364 100.0 167.116455 0.271 173.524918 0.248 180.081345 8.515 192.081696 0.444 193.089188 1.225 194.096954 6.642 195.104752 1.978 201.034546 13.865 202.042374 11.758 214.042725 0.442 228.058365 1.007 229.066345 0.474 230.073883 44.612 END IONS BEGIN IONS TITLE=CCMSLIB00010147948 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147948 SCANS=18224 57.516308 0.201 57.519882 0.211 79.021118 0.182 167.074219 0.182 194.990829 0.478 196.986938 0.406 230.00473 0.207 230.019791 0.837 230.030777 0.634 230.073822 100.0 230.117096 0.418 230.127731 0.708 230.142929 0.246 275.132172 7.208 END IONS BEGIN IONS TITLE=CCMSLIB00010147949 PEPMASS=275.131 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=MCE-DRUG NAME=chlorpheniramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147949 SCANS=18225 57.516331 0.159 57.519794 0.223 79.020973 0.195 167.074387 0.218 194.99025 0.445 196.986679 0.312 230.003433 0.21 230.019669 0.675 230.030411 0.535 230.073471 100.0 230.116592 0.585 230.127319 0.738 230.1427 0.273 230.157669 0.154 275.131897 1.605 END IONS BEGIN IONS TITLE=CCMSLIB00010147950 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147950 SCANS=18226 41.038689 0.401 42.033871 0.665 43.017864 3.527 43.041767 0.287 44.036018 0.253 44.049488 1.099 51.022987 3.248 53.03867 0.586 55.017853 1.038 55.054214 1.135 56.049492 5.336 57.033447 3.899 57.057289 0.683 61.010506 0.38 63.022957 0.928 65.038612 8.13 66.046387 0.225 67.054291 0.336 68.049423 0.931 69.057381 0.281 69.069824 0.704 70.065109 2.358 77.038597 3.831 79.021164 1.657 79.054207 3.648 80.049522 0.204 81.069771 1.889 82.065071 4.907 83.072884 0.84 84.080795 6.645 85.088615 0.561 89.038612 0.304 90.046364 0.163 91.054222 34.455002 91.056801 0.43 91.061142 0.376 93.06987 1.646 94.041389 0.543 94.065201 0.569 95.049156 5.045 95.072983 1.081 96.080795 1.365 98.096405 0.76 102.046432 0.191 103.054237 2.969 105.044762 0.628 105.069862 31.228001 105.07737 0.583 107.045013 0.182 107.049149 33.297001 107.051292 0.242 107.053535 0.257 108.05687 0.435 108.080811 0.351 109.064751 6.063 110.096321 0.668 115.054276 3.092 116.062202 0.792 117.069901 11.954 119.049232 0.417 120.047791 0.32 120.054535 0.197 120.057014 10.671 121.064819 3.849 122.09655 0.197 128.062164 0.212 129.069931 2.099 130.07782 0.481 131.04921 0.512 131.07486 0.346 131.085587 4.825 132.05722 0.239 132.080963 0.614 133.06488 11.992 134.060089 0.184 134.072754 0.411 135.080551 14.607 143.085617 0.436 145.06485 0.974 145.101242 0.49 146.060165 0.721 146.096542 0.255 147.067993 0.895 147.080475 0.775 148.075821 1.311 149.08371 0.194 149.712738 0.479 149.715515 1.084 149.719025 0.412 150.091522 1.31 151.075546 11.12 154.065155 0.27 157.101135 0.179 159.080719 0.524 160.075882 0.95 161.083603 0.448 162.091476 1.424 163.099396 0.417 164.107407 0.186 173.096466 0.29 173.521759 0.513 173.524323 0.47 173.526505 0.175 174.091751 1.534 174.12352 0.173 174.128006 14.334 176.107422 1.035 176.13208 0.252 176.135757 0.784 176.143661 100.0 176.15271 0.762 176.157791 0.184 176.161636 0.38 183.0681 0.182 184.075867 0.288 186.128113 2.132 187.099518 1.72 189.115112 0.362 200.107269 0.4 200.143906 0.667 201.115128 0.347 202.123138 1.759 214.159744 0.201 216.13884 0.638 290.154846 0.199 292.170563 2.668 293.17804 6.171 308.180237 0.358 308.184875 0.375 308.201263 73.584 308.222473 0.344 326.167358 0.358 326.21167 39.319 END IONS BEGIN IONS TITLE=CCMSLIB00010147951 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147951 SCANS=18227 42.033749 0.876 43.017784 5.919 44.049351 1.845 55.017677 1.743 55.05407 1.843 56.049328 6.695 57.033398 6.544 57.057087 0.813 61.010506 0.638 68.049171 0.813 69.069679 1.077 70.064926 2.285 79.021164 2.781 79.053993 6.122 81.069649 3.17 82.064873 7.447 83.072685 1.17 84.08062 1.335 91.054047 44.856998 91.061142 0.63 93.069717 1.65 95.048904 2.59 95.072884 0.718 96.080704 1.61 98.096329 1.157 103.054062 3.675 105.069756 52.41 105.07737 0.979 107.049004 38.192001 108.056656 0.569 109.064728 10.176 110.096123 0.958 115.054115 3.046 116.062515 0.552 117.069794 20.062 120.047791 0.537 120.056908 9.624 121.064728 4.496 129.069809 3.02 130.07782 0.759 131.049103 0.86 131.07486 0.58 131.08551 8.097 132.08107 0.721 133.064865 20.127001 135.080536 9.236 145.064743 1.096 145.101135 0.732 146.06012 0.731 147.067993 0.646 147.080231 0.672 148.075851 1.232 150.091614 1.931 151.075562 18.663 159.080856 0.818 160.075867 1.02 162.091415 1.498 173.521088 0.862 173.524323 0.648 174.091949 1.838 174.128067 10.512 176.107513 1.661 176.143723 100.0 176.161636 0.638 186.128235 3.248 187.099625 2.024 200.144318 0.759 202.123337 2.463 216.138885 1.071 292.17099 3.715 293.178375 3.809 308.201355 97.670998 326.167358 0.601 326.21167 65.988998 END IONS BEGIN IONS TITLE=CCMSLIB00010147952 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147952 SCANS=18228 42.033749 1.671 43.017754 11.295 44.049351 3.52 55.017677 3.325 55.05407 3.517 56.049328 12.775 57.033318 12.486 57.057087 1.551 61.010506 1.218 68.049171 1.551 69.069679 2.055 70.064926 4.36 79.020996 2.79 79.053993 11.682 81.069649 6.048 82.064873 14.209 83.072685 2.232 84.08062 2.547 91.054031 85.587997 91.061142 1.203 93.069717 3.148 95.048904 4.941 95.072884 1.371 96.080704 3.071 98.096329 2.207 103.054062 7.012 105.06974 100.0 105.07737 1.867 107.048988 72.872002 108.056656 1.086 109.064682 19.416 110.096123 1.827 115.054115 5.811 116.062515 1.054 117.069786 38.279999 120.047791 1.025 120.056908 18.363001 121.064728 8.579 129.069809 5.762 130.07782 1.448 131.049103 1.64 131.07486 1.107 131.08551 15.45 132.08107 1.376 133.064804 38.403 135.080444 11.861 145.064743 2.092 145.101135 1.397 146.06012 1.395 147.067993 1.232 147.080231 1.282 148.075851 2.351 150.091614 3.684 151.075394 2.464 159.080856 1.56 160.075867 1.945 162.091415 2.858 173.521057 1.644 174.091949 3.508 174.128082 20.058001 176.107513 3.169 176.143784 64.780998 176.161636 1.217 186.128235 6.197 187.099625 3.862 200.144318 1.449 202.123337 4.7 216.138885 2.043 292.17099 7.089 293.178772 7.267 308.202576 6.457 END IONS BEGIN IONS TITLE=CCMSLIB00010147953 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147953 SCANS=18229 43.018002 0.806 57.033569 3.036 79.02121 2.576 91.054443 1.48 105.069954 4.848 107.049164 3.022 109.064911 2.464 117.069923 1.304 133.064941 15.715 135.080551 9.236 151.075546 18.663 173.521851 0.666 174.128052 9.308 176.143692 100.0 293.177856 2.826 308.201355 97.670998 326.167358 0.601 326.211761 13.85 END IONS BEGIN IONS TITLE=CCMSLIB00010147954 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147954 SCANS=18230 79.02121 4.214 133.064941 4.136 135.08078 1.516 151.075607 13.011 173.520477 1.174 173.524323 0.982 174.128006 3.574 176.143738 62.675999 308.201324 90.260002 326.211639 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147955 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147955 SCANS=18231 42.033825 2.062 43.017761 11.55 44.049358 3.715 55.017738 3.928 55.054039 4.228 56.049343 10.868 57.033329 15.398 61.010506 2.215 70.064934 4.516 79.021004 4.822 79.054016 10.853 81.069664 6.444 82.064857 11.494 83.072678 2.525 84.080673 3.763 91.054031 81.746002 91.061142 2.188 93.069679 2.464 95.048874 4.441 96.080803 2.243 98.096382 2.963 103.054016 7.906 105.069756 100.0 107.048996 71.057999 109.064674 16.638 115.054138 5.575 117.069794 38.141998 120.056915 17.108 121.064804 6.379 129.069916 5.645 131.085526 13.438 133.064819 38.592999 135.08049 11.499 147.068436 1.971 148.076019 2.451 150.091827 3.04 160.076324 2.22 162.091354 3.109 173.521057 2.991 174.091812 2.421 174.128067 20.440001 176.107681 2.813 176.143799 63.444 176.161636 2.214 186.128143 6.613 187.099411 2.973 202.123306 5.483 292.171173 7.206 293.179016 5.78 308.202667 5.346 END IONS BEGIN IONS TITLE=CCMSLIB00010147956 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147956 SCANS=18232 57.03355 2.611 79.021233 4.268 91.054596 1.131 105.069946 4.031 107.04911 3.419 109.064919 2.524 117.069992 1.485 133.065002 13.595 135.080536 7.131 151.075577 15.772 174.128189 7.836 176.143768 90.310997 293.177917 2.523 308.201508 100.0 326.211823 13.017 END IONS BEGIN IONS TITLE=CCMSLIB00010147957 PEPMASS=326.211 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=MCE-DRUG NAME=Ifenprodil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147957 SCANS=18233 79.02121 5.243 133.064972 3.479 151.075623 9.292 173.524323 1.222 174.127792 2.318 176.143723 44.675999 308.201294 83.908997 326.211609 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147958 PEPMASS=361.12 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=MCE-DRUG NAME=fenofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147958 SCANS=18234 51.023006 3.053 53.002254 3.394 59.049137 1.225 65.038612 22.437 66.04641 2.032 74.015137 3.985 75.022949 59.881001 76.030807 0.913 79.020943 1.437 84.983978 4.969 86.999664 1.361 93.033546 5.003 94.041367 7.298 110.99968 9.84 111.044098 5.413 121.028389 36.796001 121.039444 3.418 129.010254 36.504002 138.994568 91.079002 138.997314 1.078 139.005859 29.591 149.714218 2.092 149.717056 2.4 173.521484 0.755 173.524567 1.785 173.53067 1.236 233.022888 0.629 233.036789 100.0 361.121765 2.48 END IONS BEGIN IONS TITLE=CCMSLIB00010147959 PEPMASS=361.12 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=MCE-DRUG NAME=fenofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147959 SCANS=18235 59.049137 1.669 79.020943 1.957 111.043945 4.416 121.028236 50.098999 121.038895 3.199 129.010101 6.973 138.994385 100.0 139.005798 8.933 173.53067 1.683 233.036835 95.121002 361.121765 3.377 END IONS BEGIN IONS TITLE=CCMSLIB00010147960 PEPMASS=361.12 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=MCE-DRUG NAME=fenofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147960 SCANS=18236 59.049137 1.669 111.043945 4.416 121.028244 50.098999 121.038895 3.199 129.010101 6.973 138.994385 100.0 139.005798 8.933 END IONS BEGIN IONS TITLE=CCMSLIB00010147961 PEPMASS=361.12 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=MCE-DRUG NAME=fenofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147961 SCANS=18237 121.028183 25.846001 138.9944 63.078999 233.03688 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147962 PEPMASS=361.12 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=MCE-DRUG NAME=fenofibrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147962 SCANS=18238 79.020943 2.057 121.028374 3.627 138.994278 8.947 173.53067 1.769 233.036789 100.0 361.121765 3.55 END IONS BEGIN IONS TITLE=CCMSLIB00010147963 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147963 SCANS=18239 42.033897 14.726 44.049553 13.362 45.03355 2.576 56.049427 16.097 58.065044 22.465 61.028397 3.008 69.033478 3.513 70.065025 25.157 74.060074 2.751 80.049309 8.818 83.060402 5.875 84.068184 3.672 91.054108 5.301 95.049171 3.274 97.075996 7.407 98.083809 13.178 99.091568 43.636002 105.033455 4.702 107.085434 6.002 109.07608 7.785 111.091667 6.927 119.048943 13.536 119.085419 18.749001 120.088875 6.101 131.04924 2.646 131.060333 18.104 135.080429 5.19 135.091614 3.761 149.713516 4.056 149.715469 19.169001 149.717789 4.97 149.722046 5.375 152.062088 12.571 152.95195 5.14 165.069977 10.136 167.073074 2.696 167.085663 3.238 169.06488 3.019 173.521179 8.34 173.52475 9.852 173.531143 7.387 176.062164 3.945 177.057465 3.185 177.070068 3.29 178.065048 4.308 178.077789 16.538 178.107483 9.199 179.073059 10.093 179.085648 3.035 189.13884 9.493 190.065231 4.042 192.080704 3.658 193.08873 10.211 194.096695 21.613001 196.118149 57.304001 201.057449 6.312 202.065369 2.64 203.073151 12.944 204.0811 5.043 205.076279 5.914 206.084167 8.005 207.068069 4.672 217.076187 2.469 217.134018 32.644001 218.084351 3.729 219.091949 4.775 221.107681 21.594999 222.09169 100.0 223.099701 13.955 238.110931 9.719 247.087234 28.039 264.113708 20.344999 265.097931 12.401 290.130463 8.505 378.136566 6.811 394.167236 34.257 494.268188 25.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010147964 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147964 SCANS=18240 56.049324 20.014999 58.06501 41.555 70.064919 35.230999 80.049309 16.312 91.05397 9.806 97.075996 13.701 98.083771 19.951 99.091492 80.718002 107.085434 11.102 111.091644 12.814 119.048943 25.040001 119.085419 34.681999 120.088875 11.286 131.060333 33.487999 135.080429 9.601 149.722046 9.942 152.95195 9.508 173.520813 15.428 173.531143 13.664 178.107391 10.287 189.138885 17.561001 194.097275 16.528 196.11821 98.859001 206.084427 9.617 217.134125 46.318001 221.107941 20.187 222.091904 100.0 223.099976 22.726 238.110931 17.978001 247.087234 51.866001 264.113708 37.633999 265.097931 22.938999 290.130463 15.732 378.136566 12.598 394.167236 63.368 494.268188 47.115002 END IONS BEGIN IONS TITLE=CCMSLIB00010147965 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147965 SCANS=18241 80.0494 10.91 119.085403 35.083 120.088928 11.206 135.080429 9.711 149.722046 10.057 196.118301 100.0 217.13414 46.853001 394.167145 23.912001 494.268188 47.659 END IONS BEGIN IONS TITLE=CCMSLIB00010147966 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147966 SCANS=18242 56.049324 20.014999 58.065025 41.555 70.064919 35.230999 80.049271 16.312 91.05397 9.806 97.076172 10.119 98.083817 15.386 99.091507 36.273998 107.085434 11.102 119.048912 25.040001 119.085548 21.716999 131.060349 33.487999 173.520813 15.428 178.107147 9.877 194.097275 16.528 196.118027 19.125999 206.084427 9.617 221.108109 20.187 222.091919 100.0 223.099976 22.726 238.110931 17.978001 247.087234 51.866001 264.113708 37.633999 265.097931 22.938999 290.130463 15.732 378.136566 12.598 394.167145 10.865 END IONS BEGIN IONS TITLE=CCMSLIB00010147967 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Imatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147967 SCANS=18243 56.049324 17.228001 58.064983 33.112 70.064919 36.303001 80.049286 16.941999 97.075867 16.974001 98.08374 24.716999 99.091484 100.0 111.091644 15.875 119.048973 23.827999 119.08535 36.051998 120.088821 13.982 131.060318 20.378 152.95195 11.779 173.531143 16.927999 178.10762 12.745 189.138885 21.756001 196.118088 66.819 217.134109 40.825001 221.107742 20.363001 222.091873 89.441002 264.113739 17.948 265.097931 22.983 290.130493 15.671 394.167267 78.505997 END IONS BEGIN IONS TITLE=CCMSLIB00010147968 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147968 SCANS=18244 41.03867 1.497 42.033916 0.905 42.779331 0.253 43.054306 0.64 44.049488 0.476 51.022999 1.847 53.038624 0.477 55.054272 1.973 56.049442 1.164 59.048996 3.501 63.022949 1.666 65.038597 13.185 68.049286 1.13 69.057251 0.837 70.064827 0.805 74.015137 0.251 75.022934 0.721 76.030731 1.009 77.038574 2.745 78.046402 8.199 79.05426 0.244 80.049194 1.401 82.064941 3.436 83.072754 0.843 87.04393 2.574 89.038574 1.095 90.046402 0.396 91.054214 30.556999 91.057396 0.336 94.065086 0.736 95.049164 3.358 95.073021 0.51 96.080673 2.1 98.096161 1.233 101.038651 0.285 102.04641 14.287 103.054214 0.846 105.044708 0.433 105.069847 2.477 107.049049 1.264 111.10434 0.69 115.05426 10.043 116.06208 3.135 117.069862 2.654 118.077728 2.42 119.04921 0.301 120.080666 0.495 121.028336 0.345 122.01506 0.297 122.096466 1.311 124.112053 1.939 126.046425 1.843 127.054276 4.194 128.056488 0.261 128.062073 53.960999 128.06427 0.631 128.067444 0.254 129.069901 19.856001 130.065231 0.317 130.077728 3.545 131.085541 35.341 131.088043 0.493 132.081039 0.484 133.101044 1.186 135.08049 0.225 141.069931 16.114 142.077774 5.516 143.085571 28.511 145.064865 4.458 145.101135 2.076 146.072632 1.143 147.080627 0.476 149.694519 0.245 149.697983 0.319 149.701584 0.365 149.705261 0.597 149.709747 0.793 149.714371 1.831 149.717163 1.437 149.720367 0.852 149.724411 0.819 149.728165 0.497 149.731842 0.343 149.74234 0.239 150.046448 0.577 152.062057 1.071 153.069931 0.782 154.077805 0.555 155.060455 1.832 155.085571 1.825 156.093414 5.046 157.10141 0.753 159.116486 0.589 167.085785 1.831 169.101395 1.733 170.096771 1.191 171.104782 0.87 171.11705 100.0 171.125702 0.757 171.134033 0.51 173.132782 1.464 173.518265 0.684 173.523819 1.023 173.525421 0.905 173.527969 0.812 177.091492 2.478 178.077866 0.641 181.101227 0.489 189.127579 1.419 190.077682 0.337 191.070435 8.362 191.086197 0.651 199.112305 0.524 200.143723 0.493 202.078033 0.254 203.085709 0.762 204.094131 0.536 205.101883 0.99 215.085739 0.293 216.093948 0.705 217.101486 0.503 217.122604 0.664 218.109528 0.939 219.117554 0.69 231.118637 0.484 233.117569 9.798 233.132523 0.461 246.149216 0.953 250.159698 2.677 260.165161 1.917 262.159821 7.623 272.167206 0.692 280.170013 0.439 288.176086 0.714 298.182037 1.442 466.275024 7.175 484.284576 2.896 502.295013 12.956 END IONS BEGIN IONS TITLE=CCMSLIB00010147969 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147969 SCANS=18245 44.049416 0.737 56.049389 1.801 59.048996 5.42 68.049286 1.749 69.057251 1.296 70.064827 1.246 80.049194 2.168 82.064941 5.319 83.072754 1.305 87.04393 3.984 91.054054 23.636999 94.064995 0.81 95.073021 0.79 96.080673 3.251 98.096161 1.909 103.054085 0.799 105.069786 3.834 107.049026 1.957 111.10434 1.067 115.05439 1.754 116.062225 0.951 117.069794 4.109 120.080666 0.766 122.096466 2.03 124.112053 3.002 128.062119 2.913 129.06987 18.222 130.077545 1.419 131.085526 43.699001 132.081039 0.749 133.101044 1.835 141.069824 1.504 142.077805 1.27 143.085541 16.742001 145.101135 3.214 147.080627 0.736 155.085571 1.427 156.093124 1.595 157.10141 1.165 159.116486 0.911 167.085785 2.834 169.101471 1.402 170.097046 0.949 171.117126 100.0 171.134033 0.79 173.132782 2.266 173.518265 1.059 173.522766 1.584 173.524933 1.401 173.527969 1.256 177.091492 3.835 181.101227 0.756 189.127579 2.196 191.07048 5.544 191.086517 1.008 199.112305 0.811 200.143723 0.764 204.094391 0.829 205.102142 1.533 216.093948 1.09 217.122604 1.028 219.117554 1.068 231.118637 0.749 233.117981 6.447 246.149216 1.475 250.159698 4.143 260.165161 2.967 262.159882 11.8 272.167206 1.07 280.170013 0.68 288.176086 1.105 298.182037 2.231 466.275024 11.105 484.284576 4.482 502.295013 20.055 END IONS BEGIN IONS TITLE=CCMSLIB00010147970 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147970 SCANS=18246 44.049416 0.737 56.049316 1.801 59.048965 5.42 68.049225 1.749 69.057121 1.296 70.064827 1.246 80.049194 2.168 82.064865 5.319 83.072754 1.305 87.043808 3.984 91.054024 23.636999 94.064995 0.81 95.073021 0.79 96.080643 3.251 98.096161 1.909 103.054085 0.799 105.069756 3.834 107.049026 1.957 111.104279 1.067 115.05439 1.754 116.062225 0.951 117.069794 4.109 120.080666 0.766 122.096375 2.03 124.112053 3.002 128.062119 2.913 129.069824 18.222 130.077545 1.419 131.08548 43.699001 132.080963 0.749 133.101044 1.835 141.069748 1.504 142.077805 1.27 143.08551 16.742001 145.101135 3.214 147.080627 0.736 155.085571 1.427 156.093124 1.595 157.10141 1.165 159.116486 0.911 167.0858 2.834 169.101471 1.402 170.097046 0.949 171.117096 100.0 173.132736 2.266 173.523529 1.453 177.091476 3.835 181.101227 0.756 189.127655 2.196 191.070526 5.544 191.086517 1.008 200.144241 0.764 204.094391 0.829 205.101959 1.533 216.093948 1.09 219.118027 0.783 231.118637 0.749 233.118195 3.832 250.159531 1.007 260.166046 0.844 262.160217 5.852 288.176727 1.105 298.182434 1.69 466.276337 1.281 END IONS BEGIN IONS TITLE=CCMSLIB00010147971 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147971 SCANS=18247 173.518265 5.279 173.524933 6.986 466.274384 10.872 484.284698 22.349001 502.295013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147972 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147972 SCANS=18248 56.049603 0.627 59.049099 1.886 68.049431 0.779 69.057495 0.742 82.065193 1.694 87.044067 3.79 91.054176 6.251 96.08075 1.42 105.069878 1.098 111.104401 1.137 117.069786 1.112 122.096642 1.162 124.112061 0.946 129.069992 5.427 131.085602 26.782 132.081116 0.698 141.069977 0.803 143.085724 3.382 167.08577 1.169 171.117172 100.0 171.134033 0.846 173.132889 1.162 173.522079 1.697 173.527969 1.346 177.091522 2.046 189.127502 2.156 191.070343 1.901 199.112305 0.869 200.143173 0.777 205.102509 0.824 217.122604 1.101 219.117218 1.144 233.117844 6.907 246.149216 1.581 250.159744 4.439 260.164917 3.178 262.159698 12.641 272.167206 1.147 280.170013 0.729 288.175232 0.861 298.181732 2.39 466.274994 11.897 484.284302 1.818 END IONS BEGIN IONS TITLE=CCMSLIB00010147973 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147973 SCANS=18249 44.049416 0.737 56.049316 1.801 59.048969 5.42 68.049225 1.749 69.057121 1.296 70.064827 1.246 80.049194 2.168 82.064888 5.319 83.072754 1.305 87.043808 3.984 91.054024 23.636999 94.064995 0.81 95.073021 0.79 96.080612 3.251 98.096161 1.909 103.054085 0.799 105.069771 3.834 107.049026 1.957 111.104279 1.067 115.05439 1.754 116.062225 0.951 117.06974 4.109 120.080666 0.766 122.096375 2.03 124.112068 3.002 128.062119 2.913 129.069824 18.222 130.077545 1.419 131.08548 43.699001 132.080963 0.749 133.101044 1.835 141.069748 1.504 142.077805 1.27 143.085495 16.742001 145.101151 3.214 147.080627 0.736 155.085571 1.427 156.093124 1.595 157.10141 1.165 159.116486 0.911 167.0858 2.834 169.101471 1.402 170.097046 0.949 171.117096 100.0 173.132736 2.266 177.091476 3.835 181.101227 0.756 189.127655 2.196 191.070541 5.544 191.086517 1.008 200.144241 0.764 204.094391 0.829 205.101959 1.533 216.093948 1.09 219.118027 0.783 231.118637 0.749 233.118195 3.832 250.159531 1.007 260.166046 0.844 262.160126 5.852 288.176727 1.105 298.182434 1.69 466.276337 1.281 END IONS BEGIN IONS TITLE=CCMSLIB00010147974 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147974 SCANS=18250 173.518265 5.279 466.274384 10.872 484.284698 22.349001 502.294922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010147975 PEPMASS=502.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=fexofenadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147975 SCANS=18251 56.049603 0.627 59.049099 1.886 68.049431 0.779 69.057495 0.742 82.065193 1.694 87.044067 3.79 91.054222 6.251 96.08075 1.42 105.069878 1.098 111.104401 1.137 117.069786 1.112 122.096642 1.162 124.112061 0.946 129.069962 5.427 131.085632 26.782 132.081116 0.698 141.069977 0.803 143.085724 3.382 167.08577 1.169 171.117172 100.0 173.132889 1.162 173.527969 1.346 177.091522 2.046 189.127502 2.156 191.070343 1.901 199.112305 0.869 200.143173 0.777 205.102509 0.824 217.122604 1.101 219.117218 1.144 233.117813 6.907 246.149216 1.581 250.159592 4.439 260.164917 3.178 262.159607 12.641 272.167206 1.147 280.170013 0.729 288.175232 0.861 298.181732 2.39 466.27475 11.897 484.284302 1.818 END IONS BEGIN IONS TITLE=CCMSLIB00010147976 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147976 SCANS=18252 43.017757 0.212 44.049568 2.108 45.033432 11.304 45.035755 0.45 50.015167 0.254 51.022995 7.36 53.038639 0.594 56.049541 0.18 58.065086 1.406 60.080746 0.821 72.080711 13.852 72.083092 0.133 73.022713 0.346 73.028198 100.0 73.032845 1.654 73.035416 1.333 73.037842 0.916 73.040581 0.311 73.043633 0.226 74.060089 0.074 75.022995 0.079 77.038567 2.987 79.02092 0.529 84.080727 0.211 86.096306 3.747 87.104073 0.293 88.111946 6.605 95.049126 7.791 102.046394 0.297 102.091278 1.022 103.054153 0.53 104.106873 1.184 105.033394 42.986 105.0401 0.192 105.042122 0.53 105.045021 1.133 105.050201 0.414 114.127525 0.74 118.065155 0.08 132.132492 0.128 132.138245 32.539001 132.140701 0.391 132.143433 0.223 132.147339 0.53 132.150223 0.152 132.161911 0.226 137.015259 0.505 149.05983 1.028 149.711868 0.087 149.713348 0.251 149.716614 0.29 149.719543 0.073 152.062042 0.107 165.070312 0.294 173.517792 0.156 173.520203 0.207 173.522415 0.199 173.524612 0.213 173.531403 0.175 177.054672 1.169 177.070038 0.096 178.07785 0.32 179.085739 0.269 180.093643 0.298 183.080673 7.951 211.075562 1.094 215.062408 1.04 255.101608 1.136 342.206543 29.694 342.302612 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010147977 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147977 SCANS=18253 43.017757 0.212 45.033413 11.304 45.035755 0.45 58.064964 1.194 60.080627 0.522 72.080582 7.366 73.022713 0.346 73.028198 100.0 73.032845 1.654 73.035416 1.333 73.037842 0.916 73.040581 0.311 73.043633 0.226 77.038452 0.512 79.02092 0.529 84.080727 0.211 86.09623 3.747 87.103996 0.293 88.111847 6.605 95.048927 3.437 102.091164 1.022 103.054123 0.53 104.106789 1.184 105.033325 42.986 105.0401 0.192 105.042122 0.53 105.046013 0.788 105.050201 0.414 114.127525 0.74 132.138184 32.539001 132.147339 0.53 132.150223 0.152 132.161911 0.226 137.015198 0.264 149.059906 0.706 165.070709 0.186 173.517792 0.156 173.519791 0.207 173.521988 0.164 173.525314 0.213 173.531403 0.175 177.054657 1.169 179.08577 0.218 180.093689 0.298 183.080658 7.951 211.075562 1.094 215.062317 0.913 255.101608 1.136 342.206543 29.694 342.302612 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010147978 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147978 SCANS=18254 43.017757 0.357 45.03339 19.052999 45.035755 0.758 58.064964 2.013 60.080627 0.881 72.080559 12.415 73.022774 0.583 73.02816 100.0 73.03286 2.578 73.035446 2.02 73.03775 0.853 73.040382 0.416 77.038452 0.863 79.020889 0.692 84.080727 0.356 86.096191 6.316 87.103928 0.494 88.111847 11.133 95.048927 5.794 102.091164 1.722 103.054123 0.893 104.106789 1.996 105.033318 72.450996 105.042122 0.893 105.046013 1.328 105.050201 0.697 114.127396 0.256 132.138199 54.842999 132.147766 0.893 132.150223 0.257 137.015198 0.446 149.059845 1.19 165.070709 0.314 173.521988 0.276 173.531403 0.295 179.08577 0.368 180.093689 0.503 183.080811 7.405 END IONS BEGIN IONS TITLE=CCMSLIB00010147979 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147979 SCANS=18255 45.033539 2.415 72.081009 0.312 73.022697 0.284 73.028305 100.0 73.03273 1.389 73.035591 1.24 73.037964 0.916 73.04068 0.311 73.043633 0.226 79.021019 0.529 86.096535 0.473 87.104126 0.157 88.112007 1.892 105.033417 12.582 105.0401 0.192 114.127686 0.74 132.138245 28.054001 132.146912 0.529 132.161911 0.226 149.060074 0.302 173.519791 0.207 177.054855 1.169 183.080627 7.951 211.075699 1.094 215.062515 0.913 255.102188 0.438 342.206512 6.608 END IONS BEGIN IONS TITLE=CCMSLIB00010147980 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147980 SCANS=18256 45.033344 1.116 73.022659 0.713 73.028023 100.0 73.032936 3.411 73.035233 2.747 73.037689 0.97 73.040649 0.449 79.020836 0.993 88.111671 3.373 105.033096 6.522 114.127258 0.736 132.137909 19.448 173.517792 0.321 173.525314 0.44 177.054276 1.235 183.080338 3.403 211.075333 1.328 215.062103 1.815 255.101379 2.341 342.206543 61.215 342.302612 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00010147981 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147981 SCANS=18257 43.017757 0.357 45.033386 19.052999 45.035755 0.758 45.036873 0.598 58.06496 2.013 60.080605 0.881 72.080559 12.415 73.022774 0.583 73.02816 100.0 73.032867 2.578 73.035446 2.02 73.03775 0.853 73.040382 0.416 77.03846 0.863 79.020889 0.692 84.080727 0.356 86.096199 6.316 87.103928 0.494 88.111855 11.133 95.048935 5.794 102.091179 1.722 103.054108 0.893 104.106819 1.996 105.033325 72.450996 105.042053 0.893 105.046066 1.328 105.050201 0.697 114.127396 0.256 132.138214 54.842999 132.147766 0.893 137.015366 0.446 149.059799 1.19 165.070709 0.314 173.521988 0.276 179.08606 0.368 180.093674 0.503 183.080841 7.405 END IONS BEGIN IONS TITLE=CCMSLIB00010147982 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147982 SCANS=18258 45.033604 2.415 72.081009 0.312 73.028404 100.0 73.032578 1.389 73.035828 1.24 73.037964 0.916 73.04068 0.311 73.043633 0.226 79.021187 0.529 86.096535 0.473 87.104126 0.157 88.112106 1.892 105.033546 12.582 105.0401 0.192 114.127823 0.74 132.138382 28.054001 132.146912 0.529 132.161911 0.226 149.060074 0.302 173.520752 0.19 177.055008 1.169 183.08078 7.951 211.075836 1.094 215.062836 0.913 255.102188 0.438 342.206604 6.608 END IONS BEGIN IONS TITLE=CCMSLIB00010147983 PEPMASS=342.206 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=MCE-DRUG NAME=Methylbenactyzium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1 INCHIAUX=HDAMOICMOAXFLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147983 SCANS=18259 45.033375 1.283 73.028 100.0 73.032936 3.27 73.035172 2.629 88.111595 3.582 105.033058 6.411 132.137833 20.256001 173.517792 1.046 177.054337 1.568 183.080154 3.217 211.075241 1.893 215.061981 4.226 255.101105 3.179 342.206421 67.931999 END IONS BEGIN IONS TITLE=CCMSLIB00010147984 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=MCE-DRUG NAME=betamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=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/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-/m0/s1 INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147984 SCANS=18260 43.017807 17.110001 55.054173 9.193 65.038628 4.362 67.054085 13.084 69.03344 6.536 69.069801 3.073 74.015083 3.441 77.038574 8.644 78.046318 3.993 79.054031 15.896 81.069641 10.081 83.085579 3.245 87.02301 3.633 91.054161 25.207001 93.069717 21.464001 95.049019 8.277 95.085442 25.808001 98.015175 5.263 102.046402 7.462 103.054207 4.752 104.062073 5.602 105.069801 27.065001 107.049156 10.371 107.085403 32.804001 109.064507 9.731 109.101089 12.669 115.054222 9.122 115.07531 6.46 117.069817 9.044 119.085442 33.535999 121.064743 54.258999 121.101089 10.756 123.080452 11.311 125.059837 6.231 126.04641 9.655 128.061981 12.332 129.069778 8.607 131.049194 14.418 131.085388 14.515 132.056992 18.976999 133.06485 6.89 135.080414 25.049999 137.096054 7.777 139.054306 3.982 141.069885 7.191 143.085556 24.996 145.064941 18.452 145.101059 11.39 147.080521 100.0 149.096069 12.166 149.715408 20.572001 149.717682 12.82 150.046478 20.028 151.054367 8.369 152.062119 63.122002 153.069809 5.788 153.091125 27.110001 155.085632 9.802 158.07283 12.469 159.08049 36.462002 161.096085 17.974001 165.069962 2.958 167.106812 12.951 171.080673 51.096001 173.096298 22.667 173.519196 6.307 173.52179 6.047 173.525146 9.748 173.526276 5.113 173.529816 8.618 177.091187 13.593 179.0858 7.771 185.096359 20.452 187.075424 8.699 190.077911 3.824 193.101334 8.263 194.072906 3.392 195.081055 6.315 195.101776 6.277 196.088791 8.935 197.096725 13.097 199.111786 7.501 203.106842 7.373 208.088593 8.347 209.096497 14.849 209.132629 4.815 210.104904 10.28 211.112289 13.834 213.127853 12.483 215.107239 16.663 219.11705 6.525 221.096664 10.288 222.104446 13.935 223.111984 14.05 225.12822 9.382 234.104309 2.709 235.112793 11.279 236.119507 3.174 237.127686 47.832001 239.143433 13.238 245.096237 4.46 247.112091 7.06 248.120392 6.397 249.127701 6.022 253.124039 7.977 253.159637 9.125 261.127747 6.794 263.143677 11.282 264.151123 7.527 267.137909 7.217 277.159393 17.556 279.17511 47.686001 291.175262 22.038 295.170532 9.046 301.158752 7.213 307.170654 6.319 309.185944 14.706 311.165833 12.483 319.169769 18.155001 337.180542 25.464001 355.191132 50.813 373.202454 20.518 END IONS BEGIN IONS TITLE=CCMSLIB00010147985 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=MCE-DRUG NAME=betamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=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/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-/m0/s1 INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147985 SCANS=18261 43.017807 17.110001 55.054142 9.193 67.054085 13.084 69.03344 6.536 79.054001 15.896 81.069641 10.081 91.054085 25.207001 93.069717 21.464001 95.048904 8.277 95.085442 25.808001 105.069786 27.065001 107.085381 32.804001 109.064507 9.731 109.101089 12.669 115.07531 6.46 117.069771 9.044 119.085365 33.535999 121.064743 54.258999 121.101089 10.756 123.080452 11.311 125.059837 6.231 128.061935 12.332 129.069778 8.607 131.085388 14.515 133.06485 6.89 135.080414 25.049999 137.096054 7.777 141.069885 7.191 143.085541 24.996 145.064987 18.452 145.101059 11.39 147.080505 100.0 149.096069 12.166 153.091125 27.110001 155.085632 9.802 158.072845 12.469 159.080505 36.462002 161.096085 17.974001 167.106812 12.951 171.080704 51.096001 173.096329 22.667 173.519196 6.307 173.529816 8.618 177.091187 13.593 179.085815 7.771 185.096375 20.452 187.075424 8.699 193.101334 8.263 195.081329 6.315 195.101776 6.277 196.088791 8.935 197.096832 13.097 199.111786 7.501 203.106842 7.373 208.088547 8.347 209.096573 14.849 210.104904 10.28 211.112289 13.834 213.127853 12.483 215.107239 16.663 221.096771 10.288 222.104813 13.935 223.111984 12.732 225.12822 9.382 235.112793 11.279 237.127853 29.198999 239.143433 13.238 247.112091 7.06 248.120392 6.397 249.127792 6.022 253.124039 7.977 253.159637 9.125 261.127747 6.794 263.14386 11.282 267.137909 7.217 277.159393 17.556 279.175354 47.686001 291.175262 22.038 295.170532 9.046 301.158752 7.213 307.170654 6.319 309.185944 14.706 311.165833 12.483 319.169769 18.155001 337.180542 25.464001 355.191193 50.813 373.202454 20.518 END IONS BEGIN IONS TITLE=CCMSLIB00010147986 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=MCE-DRUG NAME=betamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=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/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-/m0/s1 INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147986 SCANS=18262 43.017807 17.110001 55.054142 9.193 67.054085 13.084 69.03344 6.536 79.054001 15.896 81.069641 10.081 91.054085 25.207001 93.069717 21.464001 95.048904 8.277 95.085419 25.808001 105.069786 27.065001 107.085358 32.804001 109.064507 9.731 109.101112 12.669 117.069771 9.044 119.085388 33.535999 121.064743 54.258999 121.101021 10.756 123.080635 8.388 128.061935 12.332 129.069778 8.607 131.085388 14.515 133.06485 6.89 135.08049 25.049999 141.069885 7.191 143.085541 24.996 145.064987 18.452 145.101059 11.39 147.080551 100.0 149.095963 6.132 155.085632 9.802 158.072845 12.469 159.080536 36.462002 161.096039 15.359 171.080734 51.096001 173.096466 22.667 173.529816 8.618 179.085815 7.771 185.096451 18.611 193.101334 8.263 195.081329 6.315 196.088791 8.935 197.096436 13.097 208.088547 8.347 209.096573 14.849 210.104904 10.28 211.112564 7.972 221.096771 10.288 222.104813 13.935 223.112274 12.732 235.112183 11.279 237.126984 8.196 247.112091 7.06 248.120392 6.397 249.127792 6.022 261.127747 6.794 263.144104 11.282 END IONS BEGIN IONS TITLE=CCMSLIB00010147987 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=MCE-DRUG NAME=betamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=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/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-/m0/s1 INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147987 SCANS=18263 115.075287 11.461 123.080215 17.143999 135.080292 22.030001 137.096008 13.783 147.080399 72.122002 149.0961 20.011999 153.091034 38.696999 161.09613 14.442 167.106949 18.072001 171.080444 32.192001 173.096237 35.736 173.519196 12.412 177.091095 26.750999 185.096054 36.560001 187.075165 13.353 199.111786 14.077 211.112106 14.67 213.127609 11.1 215.107056 30.652 223.111603 11.303 225.128235 13.716 235.113144 12.855 237.127625 41.139999 239.142746 14.827 253.125168 11.055 253.158981 15.056 263.144226 14.002 277.159058 25.782 279.175293 92.755997 291.17514 32.419998 295.170624 17.802 301.158081 14.196 309.185394 28.796 311.165833 21.190001 319.169861 35.728001 337.18045 50.113998 355.191284 100.0 373.202454 40.379002 END IONS BEGIN IONS TITLE=CCMSLIB00010147988 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=MCE-DRUG NAME=betamethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=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/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-/m0/s1 INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147988 SCANS=18264 95.085495 16.349001 107.085442 21.125999 109.101051 13.093 115.075325 11.188 119.085243 12.912 121.101166 16.162001 123.080498 19.589001 125.059837 10.791 135.080383 33.359001 137.096085 13.467 147.080505 100.0 149.096085 21.07 153.091187 46.950001 159.080429 27.34 161.0961 31.128 167.106705 22.427999 171.080795 54.660999 173.096268 37.868999 177.091278 23.132999 185.096603 35.418999 187.075638 15.065 195.101776 10.871 197.097458 13.949 199.111786 12.991 203.106842 12.769 211.112213 23.957001 213.12796 21.617001 215.107422 28.858 223.111771 12.607 225.128204 16.247 235.113449 12.424 237.12825 50.567001 239.143814 22.926001 253.123245 13.815 253.160202 15.803 263.143341 18.882999 267.137909 12.499 277.159637 30.403 279.175385 82.583 291.175354 38.165001 295.17041 14.241 301.159454 11.907 307.170654 10.943 309.186462 25.469 311.165833 21.618 319.169678 27.916 337.180664 25.556999 355.19101 53.758999 END IONS BEGIN IONS TITLE=CCMSLIB00010147989 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147989 SCANS=18265 41.038681 2.973 42.03392 8.232 44.049541 5.184 51.022987 1.849 53.038639 1.237 55.017895 0.58 55.054268 44.247002 55.056763 0.121 56.049461 0.748 57.013554 2.494 57.057358 0.252 57.069839 0.715 59.029198 0.688 63.022957 0.915 67.054253 0.387 68.049484 1.19 69.06987 1.795 70.065102 21.084999 70.06739 0.215 77.038582 1.511 79.054237 1.45 81.057304 0.12 82.065155 0.768 83.029167 4.453 83.072945 1.388 89.038574 0.505 95.049156 3.898 96.080719 2.134 98.088264 0.138 98.092369 0.354 98.09639 100.0 98.099594 1.61 98.10289 0.787 98.105568 0.171 98.107719 0.908 98.111031 0.569 105.044769 0.404 106.065094 3.444 107.049103 10.485 109.036308 0.237 109.044815 14.137 109.046898 0.193 114.000702 0.236 114.037033 0.313 141.101883 0.267 149.71315 0.217 149.716629 0.558 149.718399 0.268 152.087158 0.134 160.042511 0.455 163.111633 2.118 173.51799 0.323 173.522156 0.384 173.525558 0.436 174.055435 0.504 192.047501 0.43 223.10939 0.365 223.160828 68.536003 223.167648 0.129 223.173874 0.211 223.202087 0.371 223.212189 0.533 249.140137 0.545 428.272095 2.181 END IONS BEGIN IONS TITLE=CCMSLIB00010147990 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147990 SCANS=18266 42.033817 1.044 44.049408 2.831 55.054108 10.322 56.049152 0.528 57.06974 0.591 69.069725 1.003 70.064941 16.568001 83.0728 0.611 96.080574 3.113 98.096191 96.721001 98.103027 1.148 98.107719 1.324 98.111031 0.83 106.064888 2.156 107.048981 15.298 109.036308 0.345 109.044693 10.275 114.000702 0.344 114.037033 0.456 141.101883 0.389 160.042511 0.664 163.111633 3.091 173.51799 0.471 173.522675 0.56 173.526398 0.504 174.055435 0.736 192.047501 0.627 223.10939 0.533 223.160828 100.0 223.202087 0.541 223.212189 0.778 249.140137 0.796 428.272095 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00010147991 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147991 SCANS=18267 42.033817 1.08 44.049423 2.927 55.054108 10.672 56.049152 0.546 57.06974 0.611 69.069725 1.037 70.064957 17.129999 83.0728 0.632 96.08062 3.219 98.096252 100.0 98.102936 1.187 98.107834 1.174 98.111046 0.858 106.064987 2.189 107.049019 15.817 109.036308 0.357 109.044678 10.623 114.000702 0.356 114.037033 0.472 173.518234 0.431 173.526398 0.521 223.161621 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147992 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147992 SCANS=18268 44.049324 0.727 55.054043 0.824 70.06485 2.091 96.080368 1.044 98.096123 98.32 98.103127 1.377 98.107628 1.836 98.111015 0.835 106.064827 2.989 107.048874 7.976 109.044632 1.752 141.101883 0.54 160.042358 0.921 163.111572 4.286 173.517776 0.653 173.522675 0.777 174.055435 1.02 192.047455 0.87 223.10939 0.739 223.160812 100.0 249.140457 1.103 428.272461 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010147993 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147993 SCANS=18269 98.096138 15.469 106.064842 1.407 107.048935 0.994 109.045387 0.377 160.042664 0.643 163.111694 2.369 192.047546 0.556 223.160828 100.0 223.202087 0.541 223.212189 0.778 249.139786 0.745 428.272003 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00010147994 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147994 SCANS=18270 42.033817 1.08 44.049431 2.927 55.054108 10.672 56.049152 0.546 57.06974 0.611 69.069725 1.037 70.064949 17.129999 83.0728 0.632 96.080605 3.219 98.096245 100.0 98.102936 1.187 98.107834 1.174 98.111046 0.858 106.064987 2.189 107.049019 15.817 109.036308 0.357 109.04467 10.623 114.000702 0.356 114.037033 0.472 173.526398 0.521 223.161621 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010147995 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147995 SCANS=18271 44.049324 0.727 55.054043 0.824 70.06485 2.091 96.080368 1.044 98.096115 98.32 98.103127 1.377 98.107628 1.836 98.111015 0.835 106.064827 2.989 107.048866 7.976 109.044632 1.752 141.101883 0.54 160.042358 0.921 163.111526 4.286 173.517776 0.653 174.055435 1.02 192.047455 0.87 223.10939 0.739 223.160797 100.0 249.140457 1.103 428.272461 1.04 END IONS BEGIN IONS TITLE=CCMSLIB00010147996 PEPMASS=428.271 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=MCE-DRUG NAME=Pimavanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 INCHI=InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) INCHIAUX=RKEWSXXUOLRFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147996 SCANS=18272 98.096146 15.469 106.064842 1.407 107.048935 0.994 109.045387 0.377 160.042664 0.643 163.111679 2.369 192.047546 0.556 223.160812 100.0 223.202087 0.541 223.212189 0.778 249.139786 0.745 428.272247 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00010147997 PEPMASS=595.153 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=MCE-DRUG NAME=Sultamicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 INCHIAUX=OPYGFNJSCUDTBT-PMLPCWDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147997 SCANS=18273 43.017891 1.117 43.054325 1.023 44.979401 4.093 46.995071 1.869 51.022991 1.236 53.038551 5.468 54.033726 2.305 55.017857 0.927 55.054134 4.035 58.064999 1.891 58.995014 2.051 65.038559 1.73 68.01313 1.079 68.049294 7.166 69.044678 1.62 70.065025 4.591 74.00563 2.409 77.038559 2.319 79.054123 18.509001 80.0495 3.684 81.057289 5.494 82.06498 5.755 83.04895 27.232 85.010643 0.804 86.00573 1.667 87.02623 14.825 90.046463 0.756 91.054169 10.047 94.065079 6.425 95.049004 2.986 95.072998 0.771 96.044144 5.573 96.080673 29.76 106.065018 100.0 106.067368 0.86 114.000832 7.277 114.037148 90.962997 114.044693 1.54 117.05722 2.343 118.065102 11.421 119.049088 1.887 121.010628 2.624 122.060074 5.308 124.075668 10.654 126.037292 3.778 127.032158 1.895 128.049423 1.873 130.064301 1.656 134.060211 3.961 136.075897 1.983 141.048264 1.575 142.032135 1.815 144.048004 1.693 146.060104 4.481 149.714203 4.122 149.716873 5.222 149.719376 1.455 160.042801 31.813 162.037628 1.853 164.053345 1.838 165.066071 2.443 168.066086 3.897 172.042862 14.737 173.517426 3.009 173.521774 2.637 173.52417 3.742 173.526901 3.136 174.055237 12.603 175.08696 4.298 188.061722 2.358 189.069443 3.441 192.047882 4.106 202.097885 5.589 216.033096 19.452 232.010193 1.563 242.084869 2.828 272.095764 2.851 304.112946 2.818 322.123596 2.16 331.079071 2.407 339.101715 2.271 361.089203 2.627 405.080048 23.900999 595.154419 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010147998 PEPMASS=595.153 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=MCE-DRUG NAME=Sultamicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 INCHIAUX=OPYGFNJSCUDTBT-PMLPCWDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147998 SCANS=18274 44.979355 1.578 53.038437 4.216 54.033726 2.305 55.0541 4.035 58.064999 1.891 58.995003 1.857 68.049263 7.166 69.044678 1.62 70.064919 3.62 74.00563 2.409 79.054031 18.509001 82.064957 5.755 83.04895 27.232 86.00573 1.667 87.026154 14.825 91.0541 5.063 94.064957 3.315 95.048805 1.941 96.044144 5.573 96.080635 29.76 106.064957 100.0 114.000832 7.277 114.037109 90.962997 114.044693 1.54 118.065094 11.421 119.049034 1.887 121.010628 2.624 122.060089 5.308 124.075661 10.654 126.037292 3.778 127.032158 1.895 130.064301 1.656 134.060211 3.961 136.075897 1.983 141.048264 1.575 142.032135 1.815 144.048004 1.693 146.060211 4.481 149.719376 1.455 160.042786 31.813 162.037628 1.853 164.053345 1.838 165.066071 2.443 168.066086 3.897 172.042862 14.737 173.517426 3.009 173.527023 3.136 174.055252 12.603 175.08696 4.298 188.061722 2.358 189.069443 3.441 192.047882 4.106 202.097885 5.589 216.033112 19.452 232.010193 1.563 242.084869 2.828 272.095764 2.851 304.112946 2.818 322.123596 2.16 331.079071 2.407 339.101715 2.271 361.089203 2.627 405.080048 23.900999 595.154419 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010147999 PEPMASS=595.153 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=MCE-DRUG NAME=Sultamicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 INCHIAUX=OPYGFNJSCUDTBT-PMLPCWDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010147999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010147999 SCANS=18275 44.979355 1.578 53.038437 4.216 54.033726 2.305 55.0541 4.035 58.064999 1.891 58.995003 1.857 68.049263 7.166 69.044678 1.62 70.064919 3.62 74.00563 2.409 79.054031 18.509001 82.064957 5.755 83.048943 27.232 86.00573 1.667 87.026154 14.825 91.0541 5.063 94.064957 3.315 95.048805 1.941 96.044144 5.573 96.080627 29.76 106.064995 100.0 114.000832 7.277 114.037117 90.962997 114.044693 1.54 118.065094 11.421 119.049034 1.887 121.010628 2.624 122.060089 5.308 124.075684 10.654 126.037292 3.778 127.032158 1.895 130.064301 1.656 134.060211 3.961 136.075897 1.983 141.048264 1.575 142.032135 1.815 146.060211 4.481 160.042908 29.757999 162.037628 1.853 164.053345 1.838 165.066071 2.443 168.066086 3.897 172.042999 3.26 173.527023 3.136 174.055847 4.537 188.061722 2.358 189.069733 2.15 202.097946 1.868 END IONS BEGIN IONS TITLE=CCMSLIB00010148000 PEPMASS=595.153 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=MCE-DRUG NAME=Sultamicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 INCHIAUX=OPYGFNJSCUDTBT-PMLPCWDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148000 SCANS=18276 106.06469 100.0 114.036812 21.823999 124.075668 6.024 160.042343 53.692001 172.042404 28.004999 173.516418 8.779 174.054825 32.285999 175.086655 8.064 189.068756 12.211 192.047531 10.415 202.096848 7.004 216.032486 40.258999 242.08461 8.103 272.095093 7.401 304.112671 10.133 322.122101 6.909 331.079071 8.653 339.100464 6.198 361.089203 9.446 405.078949 85.932999 595.154419 5.848 END IONS BEGIN IONS TITLE=CCMSLIB00010148001 PEPMASS=595.153 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=MCE-DRUG NAME=Sultamicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 INCHIAUX=OPYGFNJSCUDTBT-PMLPCWDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148001 SCANS=18277 83.049026 4.801 96.08078 4.424 106.065018 100.0 114.037155 34.853001 124.075592 6.98 144.048004 3.485 149.719376 2.994 160.042892 65.480003 172.043076 30.334 173.51825 6.194 174.055328 25.941 175.087128 8.847 189.069946 7.082 192.048141 8.451 202.098221 11.504 216.033478 40.037998 232.010193 3.218 242.085068 5.822 272.096252 5.868 304.113342 3.84 322.124908 4.446 339.102661 4.674 405.081726 32.368999 END IONS BEGIN IONS TITLE=CCMSLIB00010148002 PEPMASS=195.062 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=MCE-DRUG NAME=temozolomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc2c(C(N)=O)ncn2c1=O INCHI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) INCHIAUX=BPEGJWRSRHCHSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148002 SCANS=18278 40.018272 3.864 45.033455 11.005 55.029099 100.0 56.964645 1.54 61.010574 1.569 65.013382 7.967 67.029068 27.068001 76.99791 1.256 78.996574 1.136 82.039986 10.018 83.02401 1.781 86.003326 4.806 89.059616 6.039 93.008392 8.342 95.008629 1.175 95.048843 1.242 97.007477 2.26 107.000092 2.117 110.034927 1.998 116.005203 6.767 125.010544 2.547 133.086151 1.61 138.041138 85.991997 153.949478 2.366 157.011185 1.697 166.995865 2.71 167.070969 1.506 171.960617 1.328 194.990494 2.888 195.062851 1.604 END IONS BEGIN IONS TITLE=CCMSLIB00010148003 PEPMASS=195.062 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=MCE-DRUG NAME=temozolomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc2c(C(N)=O)ncn2c1=O INCHI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) INCHIAUX=BPEGJWRSRHCHSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148003 SCANS=18279 40.018238 1.442 45.033455 12.798 55.028976 51.73 56.964645 1.79 61.010574 1.824 65.013245 6.168 67.028931 11.591 76.99791 1.461 78.996574 1.321 82.039894 4.85 86.003326 5.589 89.059616 7.022 93.008293 1.958 95.008629 1.366 95.048843 1.445 97.007477 2.628 107.000092 2.462 110.03492 2.323 116.005203 7.87 125.010544 2.962 133.086151 1.872 138.041138 100.0 153.949478 2.751 157.011185 1.974 166.995865 3.151 167.070969 1.752 171.960617 1.544 194.990494 3.358 195.062851 1.866 END IONS BEGIN IONS TITLE=CCMSLIB00010148004 PEPMASS=195.062 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=MCE-DRUG NAME=temozolomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc2c(C(N)=O)ncn2c1=O INCHI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) INCHIAUX=BPEGJWRSRHCHSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148004 SCANS=18280 40.018238 2.787 45.033447 24.74 55.028965 100.0 56.964645 3.461 65.013245 11.923 67.028885 15.709 76.99791 2.824 78.996574 2.553 86.003326 10.804 93.008362 2.838 95.008629 2.641 95.048843 2.793 97.007477 5.08 157.011185 3.815 END IONS BEGIN IONS TITLE=CCMSLIB00010148005 PEPMASS=195.062 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=MCE-DRUG NAME=temozolomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc2c(C(N)=O)ncn2c1=O INCHI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) INCHIAUX=BPEGJWRSRHCHSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148005 SCANS=18281 45.033463 8.841 55.028988 15.131 67.028961 6.01 82.039902 2.61 89.059586 7.022 107.000092 2.462 110.034935 1.839 116.005196 7.87 133.086151 1.872 138.041122 100.0 153.949478 2.751 166.995712 2.857 167.070969 1.752 171.960617 1.544 194.990494 3.358 195.062851 1.866 END IONS BEGIN IONS TITLE=CCMSLIB00010148006 PEPMASS=195.062 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=MCE-DRUG NAME=temozolomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc2c(C(N)=O)ncn2c1=O INCHI=InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) INCHIAUX=BPEGJWRSRHCHSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148006 SCANS=18282 45.033451 13.543 55.028992 33.646999 61.010574 2.566 67.028954 16.301001 82.039894 6.821 89.059647 9.255 93.00824 2.754 110.034904 3.268 116.005211 8.835 125.010544 4.166 138.041153 100.0 166.996002 4.432 END IONS BEGIN IONS TITLE=CCMSLIB00010148015 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=sphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 INCHIAUX=WWUZIQQURGPMPG-KRWOKUGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148015 SCANS=18291 41.038635 6.34 42.033852 0.461 43.017853 0.505 43.054279 3.701 44.013161 0.188 44.049526 0.668 46.028805 0.403 50.015152 0.114 51.022991 1.992 53.002071 0.145 53.038582 1.224 54.033863 0.086 55.017792 0.331 55.050938 0.071 55.054218 26.408001 55.05711 0.302 56.049473 17.617001 56.054298 0.198 57.033474 1.15 57.069878 7.988 58.028751 2.891 58.065174 0.144 59.036598 0.135 60.044392 3.197 61.010578 0.511 62.01841 0.38 65.038544 0.795 67.041603 0.775 67.054176 10.62 67.056267 0.115 68.049416 1.937 69.033386 0.274 69.069824 12.865 69.072067 0.133 70.065063 1.303 70.56739 0.141 70.570213 0.204 71.049072 0.514 71.085503 3.018 72.044357 1.323 74.060043 0.722 77.038551 1.331 78.046425 0.127 79.020981 0.452 79.054169 5.729 80.049423 0.767 81.057266 0.525 81.069847 7.684 82.065071 5.009 83.04911 1.825 83.085503 7.761 84.080772 0.494 85.064812 0.094 85.101143 1.13 86.060005 2.431 91.054169 1.569 93.057297 0.239 93.069862 4.943 94.065094 0.656 95.049103 1.404 95.072922 0.574 95.08551 6.453 96.08075 2.431 97.064766 0.921 97.101166 3.41 98.096466 0.115 100.075691 0.533 105.044731 0.139 105.069847 0.282 106.065102 0.161 107.085518 1.83 108.080772 0.385 109.06485 0.114 109.0886 0.187 109.101189 1.931 110.096405 0.533 111.08049 0.154 111.116859 0.474 114.091331 0.193 121.101196 1.265 122.940994 0.162 123.116867 0.612 124.112099 0.169 135.116882 0.896 137.132584 0.25 149.132599 0.349 149.708786 0.16 149.713486 0.138 149.715775 0.389 149.723175 0.154 151.1483 0.103 152.951843 0.219 163.148468 0.103 170.190536 0.087 173.521729 0.083 173.524536 0.181 173.527969 0.168 180.94603 0.173 184.206268 0.165 193.195404 0.073 198.221771 0.093 198.957336 0.235 211.206161 1.218 212.955368 0.221 221.91095 0.148 221.94899 0.827 226.253143 0.073 236.237625 0.084 239.959198 0.152 247.242584 0.223 252.238464 0.153 252.268814 12.576 252.28421 0.075 262.253113 0.385 264.252075 0.096 264.268799 17.771999 264.285339 0.129 265.25293 0.739 282.207214 0.45 282.240692 0.084 282.250732 0.127 282.256012 0.23 282.261322 0.733 282.265259 0.759 282.272644 1.334 282.279694 100.0 282.298096 0.432 282.307953 0.089 300.291016 0.507 END IONS BEGIN IONS TITLE=CCMSLIB00010148016 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=sphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 INCHIAUX=WWUZIQQURGPMPG-KRWOKUGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148016 SCANS=18292 41.038521 3.285 42.033764 0.661 43.017715 0.423 43.054165 1.991 44.04948 0.623 46.028793 0.253 53.002071 0.256 53.03846 1.206 55.017693 0.577 55.054115 20.139 55.057186 0.534 56.049385 16.24 56.054298 0.35 57.03334 0.786 57.069798 6.094 58.028664 1.263 60.044327 1.787 61.010578 0.904 62.01841 0.672 65.038414 0.701 67.041389 0.527 67.05407 10.66 68.049263 1.418 69.033241 0.364 69.069725 7.833 70.064957 1.171 70.56739 0.249 71.048958 0.355 71.085419 1.905 72.044273 0.453 74.060127 0.301 79.020981 0.8 79.054062 5.257 80.049316 0.594 81.057198 0.387 81.06974 5.176 82.064949 4.014 83.049026 0.892 83.085396 2.151 84.080841 0.263 85.101105 0.966 86.059898 0.785 91.054016 1.332 93.069801 2.489 94.064903 0.449 95.049011 1.443 95.072762 0.423 95.085426 3.401 96.080696 1.268 97.064583 0.467 97.101135 1.769 107.085518 1.24 109.101196 1.73 111.116882 0.838 121.101204 1.767 122.940994 0.286 123.116913 1.083 135.116898 1.479 137.132599 0.443 149.132553 0.53 149.708786 0.283 149.723175 0.272 152.951843 0.387 173.524673 0.32 173.527969 0.297 180.94603 0.306 198.957336 0.416 211.206177 2.153 212.955368 0.391 221.91095 0.262 221.94899 1.462 239.959198 0.268 247.242874 0.395 252.238464 0.27 252.269028 10.64 264.269226 5.404 265.253052 0.908 282.207214 0.795 282.279846 100.0 300.291016 0.896 END IONS BEGIN IONS TITLE=CCMSLIB00010148017 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=sphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 INCHIAUX=WWUZIQQURGPMPG-KRWOKUGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148017 SCANS=18293 41.038521 16.309999 42.033764 3.284 43.017715 2.102 43.054165 9.885 44.049408 3.095 46.028793 1.257 53.002071 1.269 53.03846 5.988 55.017693 2.864 55.054108 100.0 55.057186 2.651 55.058681 1.771 56.049347 80.639999 56.054298 1.738 57.03334 3.901 57.06974 30.26 58.028614 6.272 60.044254 8.872 61.010506 4.488 62.018291 3.337 65.038414 3.48 67.041389 2.615 67.054047 52.93 68.049263 7.041 69.033241 1.806 69.069679 38.895 70.064919 5.813 71.048958 1.764 71.085304 6.048 72.044136 2.247 79.020981 3.973 79.054016 26.104 80.049316 2.95 81.057198 1.921 81.069664 25.701 82.064919 19.931999 83.048889 4.427 83.085289 10.683 84.080841 1.307 86.059753 3.898 91.054016 6.615 93.069725 12.359 94.064903 2.229 95.049011 7.167 95.072762 2.103 95.085327 16.041 96.080605 6.297 97.064354 1.347 97.100983 2.515 107.085358 2.918 109.101051 1.947 122.940994 1.421 152.951843 1.923 173.524673 1.588 END IONS BEGIN IONS TITLE=CCMSLIB00010148018 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=sphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 INCHIAUX=WWUZIQQURGPMPG-KRWOKUGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148018 SCANS=18294 56.049351 1.257 57.069763 1.023 58.028534 0.461 60.04438 0.302 62.018486 0.265 67.054047 0.836 69.069717 0.862 70.56739 0.249 71.085266 0.838 79.054115 0.394 81.069702 1.246 83.049149 0.326 83.08532 0.93 85.101006 0.527 93.069778 0.686 95.08535 2.048 97.101021 0.897 107.085541 0.576 109.101082 1.219 111.116661 0.609 121.101112 1.081 123.116783 0.685 135.116882 0.865 137.132751 0.369 149.132263 0.442 180.94603 0.306 198.957214 0.283 211.206192 2.153 212.955261 0.391 221.91095 0.262 221.949036 1.462 239.960373 0.26 247.242874 0.395 252.238464 0.27 252.269241 7.222 264.26944 3.272 265.253326 0.908 282.207184 0.795 282.279999 100.0 300.291016 0.896 END IONS BEGIN IONS TITLE=CCMSLIB00010148019 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=sphingosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 INCHIAUX=WWUZIQQURGPMPG-KRWOKUGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148019 SCANS=18295 44.049652 0.394 55.054279 1.29 56.049568 5.446 57.069962 3.388 58.028805 1.304 60.044437 1.496 61.010754 0.548 62.018505 0.891 67.054253 2.444 69.069908 2.691 70.065155 0.378 71.085564 2.859 72.044441 0.564 74.060127 0.451 79.054253 1.627 81.069916 3.999 82.065208 0.751 83.049187 0.799 83.085541 3.095 85.101158 1.449 86.060097 0.84 93.069946 1.956 95.085564 5.104 96.081039 0.531 97.064713 0.701 97.101234 2.654 107.085579 1.861 109.101311 2.596 111.117043 1.258 121.101257 2.651 123.116997 1.625 135.116898 2.219 137.132477 0.664 149.132797 0.796 149.708786 0.424 149.723175 0.409 173.527969 0.445 198.957428 0.624 211.206161 1.333 212.955551 0.379 221.948929 1.305 239.958069 0.403 252.268875 15.966 264.269073 8.109 265.252686 0.94 282.207245 0.508 282.279602 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148020 PEPMASS=303.218 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=MCE-DRUG NAME=emedastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148020 SCANS=18296 42.033825 2.694 43.017918 0.217 44.04945 4.225 45.033543 25.882999 45.03574 0.631 46.994946 0.732 51.022991 0.428 55.054237 0.193 56.049374 0.961 56.964615 0.689 58.065037 2.039 60.044117 0.522 61.010513 2.142 61.540253 0.248 62.018345 2.957 63.021713 0.958 65.038597 5.333 69.033394 0.793 70.065002 11.937 72.080643 27.323999 73.064766 2.018 75.022942 0.415 77.038559 0.92 79.021034 1.856 81.033279 0.768 82.065056 0.534 90.033829 0.646 91.041687 1.547 91.054192 0.466 92.049477 3.496 95.049149 0.811 96.080666 1.521 98.096352 4.206 102.033859 0.302 104.049423 0.285 105.044731 0.436 106.052544 0.403 110.023659 1.219 117.044701 0.906 117.057228 0.292 118.052567 10.346 118.065117 0.54 119.060387 11.837 120.044563 0.339 127.050056 6.471 128.0495 0.73 129.044754 2.208 130.040085 0.409 130.065125 1.822 131.060394 1.682 132.068237 2.768 133.063507 8.977 133.076004 0.338 137.011734 3.797 138.961975 0.808 144.055588 1.39 144.068237 1.211 145.063416 0.377 145.07605 3.116 146.07132 29.827 146.074203 0.395 147.055359 1.393 147.079178 1.644 149.012009 0.671 149.710449 0.542 149.713501 0.268 149.71582 1.323 149.717834 0.345 149.726379 0.428 150.046478 0.642 152.062057 1.9 153.069794 0.551 154.065063 0.264 154.95726 1.171 155.022202 0.927 155.060379 1.06 157.063461 0.642 158.071365 1.209 159.079132 2.129 160.087097 3.776 161.094727 0.457 162.066223 1.862 163.05423 0.425 163.957397 1.515 164.062042 0.542 165.006577 2.595 165.070023 0.555 169.064774 0.333 170.071396 0.449 171.079315 0.424 172.087112 15.395 173.095016 4.721 173.521011 0.702 173.523575 0.667 173.527145 0.504 174.09584 0.429 174.102783 80.069 178.065323 2.658 179.073105 2.948 180.080948 8.26 183.016861 0.728 186.102859 2.885 187.110718 0.406 189.089645 0.309 190.065277 0.542 190.097702 2.483 191.118164 0.699 192.080765 3.018 193.088806 2.871 200.118408 38.966 200.13974 0.466 202.134232 0.738 205.121353 0.615 208.112305 19.933001 218.129044 23.99 223.9431 1.186 224.910583 0.589 224.945679 2.178 225.010056 1.481 231.160843 0.922 232.145035 5.042 234.160812 0.649 236.974182 0.962 246.145462 0.618 246.148529 0.586 246.160416 100.0 246.172424 0.42 246.175262 0.646 279.98056 0.724 285.29361 0.704 303.218353 70.609001 303.299866 0.589 END IONS BEGIN IONS TITLE=CCMSLIB00010148021 PEPMASS=303.218 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=MCE-DRUG NAME=emedastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148021 SCANS=18297 42.033825 3.816 44.04945 5.984 45.033466 26.816999 45.03574 0.894 46.994946 1.037 56.049374 1.36 56.964615 0.976 58.065037 2.888 60.044117 0.739 61.010513 3.034 62.018345 4.187 63.021713 1.357 69.033394 1.123 70.065002 16.905001 72.080643 38.698002 73.064644 2.573 79.021034 2.628 81.033279 1.088 82.065056 0.757 96.080666 2.155 98.096352 5.956 110.023659 1.726 119.060204 2.016 127.050056 9.165 132.068481 0.865 133.063446 8.671 137.011734 5.378 138.961975 1.144 145.07605 1.251 146.071381 11.955 147.079498 0.781 149.012009 0.95 154.95726 1.659 155.022202 1.313 158.071533 1.319 159.079117 3.016 160.087112 5.348 163.957397 2.145 165.006577 3.675 172.087234 15.927 173.095001 3.854 173.520706 0.995 173.52739 0.714 174.102829 29.458 180.081055 2.796 183.016861 1.031 186.10289 2.683 190.097977 1.844 191.118164 0.99 193.089218 1.085 200.118469 14.551 200.13974 0.661 202.134506 0.699 208.112274 9.89 218.129211 11.086 223.9431 1.679 224.910583 0.835 224.945679 3.084 225.010056 2.098 231.160843 1.306 232.145035 7.14 234.160812 0.919 236.974182 1.362 246.160385 43.615002 279.98056 1.026 285.29361 0.997 303.218353 100.0 303.299866 0.834 END IONS BEGIN IONS TITLE=CCMSLIB00010148022 PEPMASS=303.218 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=MCE-DRUG NAME=emedastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148022 SCANS=18298 42.033756 12.52 44.049385 19.636 45.033409 87.998001 45.03574 2.933 46.994911 3.403 56.049374 4.464 56.964615 3.204 58.064999 9.478 61.01046 9.939 62.018326 8.606 69.033226 3.145 70.064919 55.473 72.080559 100.0 73.064514 8.444 79.021042 8.625 81.033188 3.214 82.065056 2.484 96.080513 4.131 98.09626 11.34 110.023659 5.664 119.060204 6.614 127.050186 16.274 132.068481 2.837 133.063446 28.452 137.011749 17.646999 145.07605 4.107 146.071381 39.229 147.079498 2.564 154.957382 5.443 155.022202 4.309 158.071533 4.327 159.079178 9.896 160.087173 17.549 165.006821 3.031 172.087265 52.264 173.095093 12.645 174.10289 96.665001 180.080978 9.176 186.10289 8.804 190.097977 6.053 193.089218 3.559 200.118652 34.388 208.112701 14.596 218.129532 23.917 232.145325 12.264 246.160995 28.645 END IONS BEGIN IONS TITLE=CCMSLIB00010148023 PEPMASS=303.218 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=MCE-DRUG NAME=emedastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148023 SCANS=18299 60.044117 0.739 61.010277 1.329 62.018131 2.84 63.021431 0.815 72.080353 4.688 79.020828 2.446 81.033089 1.088 127.049805 9.165 163.95726 1.628 165.006287 2.979 173.520706 0.995 183.016861 1.031 208.11203 9.89 223.9431 1.679 224.910583 0.835 224.945679 3.084 225.010056 2.098 236.974182 1.362 246.16011 8.496 279.98056 1.026 285.29361 0.997 303.218353 100.0 303.299866 0.834 END IONS BEGIN IONS TITLE=CCMSLIB00010148024 PEPMASS=303.218 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=MCE-DRUG NAME=emedastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148024 SCANS=18300 42.033978 3.968 44.049599 5.943 45.033585 30.813 46.994984 2.077 58.065117 3.076 61.010674 6.956 62.018497 9.6 63.021885 3.111 69.033531 2.574 70.065102 33.397999 72.080742 88.724998 73.064812 4.782 79.021225 5.83 81.033585 2.148 96.080757 4.94 98.096405 13.657 127.050285 16.889999 133.063477 5.939 137.011719 6.645 138.961975 2.624 146.071365 6.298 149.012009 2.177 154.957108 2.805 159.078934 2.385 160.086899 3.658 163.957489 4.918 165.006744 8.425 172.087173 16.18 173.094864 5.554 173.52739 1.638 174.102768 60.903999 180.081223 2.627 186.10289 2.282 191.118164 2.269 200.118347 33.361 200.13974 1.515 202.134506 1.602 208.11235 18.233999 218.129013 25.417 231.160843 2.994 232.144882 16.371 234.160812 2.108 246.160309 100.0 303.218201 18.98 END IONS BEGIN IONS TITLE=CCMSLIB00010148025 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148025 SCANS=18301 41.038658 0.31 44.263821 0.136 51.02298 0.438 52.030823 0.751 53.002251 0.244 53.038559 0.228 55.017891 0.367 62.015125 2.557 62.018383 0.198 63.022926 32.533001 63.025394 0.161 64.030731 0.567 65.038582 8.576 66.010017 0.245 67.054199 0.458 68.997101 4.547 71.012596 0.245 74.015068 0.176 75.022911 0.491 76.030724 0.152 77.038574 3.078 78.04641 24.733 79.05423 1.038 80.02565 0.245 80.062027 0.219 86.015099 0.117 87.022903 0.748 89.033424 0.136 89.038559 100.0 89.041061 1.532 89.044548 0.183 90.046387 4.612 91.054214 14.182 92.025711 0.124 93.069893 0.161 94.041351 0.311 95.049133 3.572 98.015099 0.312 99.022835 0.167 100.030746 0.124 102.046387 0.388 103.054199 1.674 104.06208 0.715 105.033516 5.202 105.044762 0.527 105.069839 1.667 106.041344 4.975 107.049156 0.462 108.020592 1.037 108.056931 0.258 110.015091 0.241 110.036278 0.279 111.022911 0.496 111.044006 0.148 113.038574 0.389 114.04641 0.252 115.054291 8.761 116.062141 0.553 117.028526 0.272 117.033455 62.438 117.036255 0.797 117.03862 0.534 117.041992 0.331 117.069939 1.183 118.036255 0.119 118.041306 18.177999 118.044136 0.219 119.049103 6.437 121.064552 0.418 122.015121 0.356 122.036133 0.654 123.044136 0.121 124.05188 0.48 126.04641 0.558 127.05423 0.118 128.06218 0.894 129.044724 0.196 129.069916 0.441 131.04921 2.216 132.057037 1.081 133.028473 0.145 133.064789 1.223 134.01506 0.129 134.036285 10.583 134.039383 0.149 135.033249 0.16 135.044006 2.249 136.051865 4.317 137.03862 0.38 137.059708 2.215 139.054276 1.16 141.054611 0.304 143.049286 2.117 144.057098 0.991 145.021652 0.514 145.028427 95.960999 145.03096 1.336 145.034225 0.785 145.03714 0.247 145.039322 0.853 145.062897 0.263 145.06488 1.327 146.036255 19.365999 147.044128 0.291 147.080521 0.247 149.059769 12.731 149.699661 0.154 149.706009 0.254 149.713547 0.353 149.715958 0.652 149.725052 0.274 149.732346 0.145 150.046417 1.191 151.03894 4.734 151.050125 0.44 151.05423 0.45 151.075363 6.987 152.062073 4.726 153.069901 2.061 154.077744 1.299 155.060654 0.119 157.064804 0.704 158.060211 0.128 160.052017 4.28 161.038635 0.738 161.055801 0.113 161.059784 20.723 161.067627 0.17 162.031204 0.845 162.046509 1.079 162.06778 0.691 163.039062 1.277 163.054291 4.584 164.062149 1.976 165.070023 7.634 166.077744 0.166 167.049438 0.36 167.085724 0.124 169.06485 0.123 171.044342 0.22 171.080627 0.406 173.518784 0.305 173.523087 0.36 173.526093 0.36 175.075638 12.519 176.046936 0.166 176.062286 0.583 177.018692 0.351 177.037125 0.253 177.045746 0.329 177.05481 60.964001 177.063934 0.335 177.069748 0.187 177.085495 0.375 177.091309 1.129 178.077957 0.369 179.070282 0.419 179.085632 0.152 181.065002 2.741 182.072891 2.898 183.080627 0.335 184.052414 0.298 185.060013 2.348 186.055191 0.276 187.075562 0.183 192.057037 0.226 193.065018 3.207 194.072968 0.544 197.096252 0.143 199.075562 0.742 203.070602 1.403 204.04187 0.254 207.08078 0.159 209.059967 0.544 210.067947 2.882 211.075638 0.5 213.054993 3.073 213.091141 0.116 217.086487 0.533 219.06575 2.484 221.06015 3.947 222.067856 0.318 225.091461 6.941 226.062378 0.12 227.070679 0.669 237.054871 0.186 238.062759 1.436 239.070541 0.412 241.086136 0.182 242.094025 0.344 245.081299 4.987 253.086319 8.44 254.093979 0.584 255.06546 0.306 259.096924 0.986 270.089264 0.488 285.112885 14.761 285.1492 0.224 299.12915 0.819 369.13382 1.583 END IONS BEGIN IONS TITLE=CCMSLIB00010148026 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148026 SCANS=18302 62.018383 0.325 68.996841 1.999 71.012596 0.402 89.038246 10.74 91.053986 1.856 95.048744 0.555 103.053787 1.061 105.069565 0.709 106.040924 0.572 107.049118 0.246 115.0541 0.81 117.033234 40.241001 117.041992 0.543 119.049011 1.427 121.06385 0.264 122.035927 0.575 124.051765 0.756 131.04921 0.758 133.06456 0.539 134.036118 2.923 135.033249 0.262 135.043869 3.688 136.051773 5.129 137.059647 3.633 139.054016 0.29 143.049271 0.564 145.028336 73.487999 145.039322 1.399 145.062897 0.432 146.036148 5.159 147.044144 0.361 149.059647 13.251 151.03894 4.895 151.075363 11.46 157.064056 0.299 160.051727 0.495 161.059799 18.489 162.031036 0.913 162.068054 0.361 163.039001 1.805 165.069992 2.372 173.518784 0.5 173.52301 0.568 173.526642 0.59 175.075607 13.478 176.046539 0.273 177.018692 0.576 177.037125 0.416 177.054779 100.0 177.085495 0.615 177.091324 1.276 179.070282 0.688 182.073517 0.675 185.059875 0.409 186.055237 0.452 193.065125 2.434 194.073593 0.308 203.070633 1.936 204.04184 0.299 210.06842 1.507 213.054962 1.577 217.086594 0.682 219.06575 4.074 221.060471 2.221 225.091873 3.356 227.070816 0.555 238.062668 0.686 239.070633 0.293 245.08136 8.18 253.086517 8.471 259.096924 1.618 270.090271 0.247 285.113098 24.212 285.1492 0.367 299.12915 1.344 369.13382 2.596 END IONS BEGIN IONS TITLE=CCMSLIB00010148027 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148027 SCANS=18303 151.039139 6.362 151.075684 7.298 161.059998 9.995 173.526398 4.984 175.075653 31.106001 177.037125 3.51 177.054932 100.0 219.065674 10.569 245.081299 32.569 259.095825 3.4 285.112854 50.106998 369.132996 16.429001 END IONS BEGIN IONS TITLE=CCMSLIB00010148028 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148028 SCANS=18304 62.018383 0.442 68.996796 2.72 89.038246 14.615 91.053986 2.525 95.048744 0.755 103.053787 1.444 105.069565 0.965 106.040924 0.778 107.049118 0.334 115.0541 1.103 117.033234 54.758999 117.041992 0.739 119.048874 1.942 121.06385 0.359 122.035927 0.783 124.051765 1.028 131.04921 1.031 133.06456 0.734 134.036118 3.977 135.033249 0.357 135.043869 5.019 136.051758 6.979 137.059631 4.943 139.054016 0.395 143.048782 0.562 145.028336 100.0 145.039322 1.904 145.062897 0.587 146.036148 7.02 147.044144 0.491 149.059647 18.031 151.038803 0.668 151.074753 1.239 157.064056 0.407 160.051727 0.674 161.059814 7.922 162.031036 1.242 162.068054 0.491 163.039001 2.456 165.069992 3.228 173.52301 0.773 173.526947 0.643 175.075638 0.707 176.046539 0.371 177.054855 25.219999 182.073517 0.918 185.06012 0.495 186.055237 0.615 193.065125 3.312 194.073593 0.419 204.04184 0.407 210.06842 2.051 213.054825 0.396 219.066788 0.533 221.060471 3.022 225.091858 4.566 227.070007 0.377 238.062668 0.934 239.070633 0.399 253.086807 1.508 270.090271 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010148029 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148029 SCANS=18305 68.99691 1.068 71.012596 0.402 117.033295 0.588 119.049484 0.411 136.051773 1.248 137.059631 2.704 143.049438 0.54 145.028397 14.002 151.038971 3.155 151.075378 11.46 161.059769 18.489 175.075638 6.678 177.018661 0.576 177.054764 100.0 177.085495 0.615 177.091278 1.276 179.070129 0.686 185.059662 0.409 203.070511 1.176 213.054962 1.577 217.086823 0.535 219.065811 2.812 221.060486 0.638 225.091873 1.45 245.081161 1.489 253.086533 8.471 259.097198 1.143 285.113251 13.826 285.1492 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010148030 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148030 SCANS=18306 137.059708 1.554 143.049484 0.714 145.028412 2.294 151.038895 6.204 151.075363 9.078 161.059814 11.56 173.518784 0.633 175.075577 17.084999 177.018723 0.532 177.054749 100.0 177.091385 1.393 179.070419 0.872 203.070709 2.454 213.055008 1.589 217.086411 0.865 219.065643 5.165 227.071228 0.704 245.081421 10.369 253.086319 3.36 259.096985 2.051 285.113068 30.691999 299.12915 1.704 369.13443 3.291 END IONS BEGIN IONS TITLE=CCMSLIB00010148031 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148031 SCANS=18307 62.018383 0.442 68.996719 2.72 89.038185 14.615 91.053886 2.525 95.048744 0.755 103.053787 1.444 105.069565 0.965 106.040924 0.778 107.049118 0.334 115.0541 1.103 117.03318 54.758999 117.041992 0.739 119.048798 1.942 121.06385 0.359 122.035927 0.783 124.051765 1.028 131.04921 1.031 133.06456 0.734 134.036072 3.977 135.033249 0.357 135.043839 5.019 136.051682 6.979 137.059586 4.943 139.054016 0.395 143.048782 0.562 145.028275 100.0 145.039322 1.904 145.062897 0.587 146.036087 7.02 147.044144 0.491 149.059616 18.031 151.038803 0.668 151.074753 1.239 157.064056 0.407 160.051727 0.674 161.059784 7.922 162.031036 1.242 162.068054 0.491 163.039001 2.456 165.069916 3.228 173.526947 0.643 175.075638 0.707 176.046539 0.371 177.05481 25.219999 182.073517 0.918 185.06012 0.495 186.055237 0.615 193.065201 3.312 194.073593 0.419 204.04184 0.407 210.068375 2.051 213.054825 0.396 219.066788 0.533 221.060364 3.022 225.091873 4.566 227.070007 0.377 238.062668 0.934 239.070633 0.399 253.086807 1.508 270.090271 0.337 END IONS BEGIN IONS TITLE=CCMSLIB00010148032 PEPMASS=369.133 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=MCE-DRUG NAME=curcumin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148032 SCANS=18308 137.059708 1.554 143.049484 0.714 145.028412 2.294 151.038895 6.204 151.075333 9.078 161.059784 11.56 175.075577 17.084999 177.018723 0.532 177.054733 100.0 177.091385 1.393 179.070419 0.872 203.070724 2.454 213.055008 1.589 217.086411 0.865 219.065659 5.165 227.071228 0.704 245.081482 10.369 253.086258 3.36 259.097168 2.051 285.11322 30.691999 299.12915 1.704 369.134735 3.291 END IONS BEGIN IONS TITLE=CCMSLIB00010148038 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148038 SCANS=18314 41.03854 7.481 41.04158 0.19 42.033855 0.176 43.017792 0.175 44.979267 0.164 45.987064 0.167 46.994934 0.647 55.017838 0.177 56.049355 41.796001 56.054337 0.854 57.033371 0.666 57.934689 1.039 58.932484 0.205 61.010529 0.32 62.018322 1.336 62.989723 0.764 71.012611 0.225 74.023392 0.298 78.013191 0.582 79.020988 0.658 84.03215 0.329 84.037468 0.254 84.044197 100.0 84.049767 2.171 84.053261 1.444 84.055855 0.97 84.059441 0.431 84.06282 0.227 85.028206 2.293 102.054764 28.208 102.061928 0.46 102.066818 0.312 102.07058 0.254 124.991364 0.569 125.490585 0.334 130.049789 18.551001 130.05896 0.221 131.03389 0.405 133.996887 0.292 148.06044 4.373 152.952072 0.195 153.959244 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010148039 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148039 SCANS=18315 41.03854 17.899 41.04158 0.453 42.033855 0.421 43.017792 0.419 44.979267 0.393 45.987064 0.401 46.994934 1.548 55.017838 0.423 56.049355 100.0 56.052509 1.465 56.054337 2.044 56.055794 0.967 57.033371 1.593 57.934689 2.487 58.932484 0.491 61.010544 0.767 62.018299 1.365 62.989723 1.828 71.012611 0.539 74.023392 0.714 84.044228 93.727997 84.04966 1.592 84.053398 1.366 84.055916 0.869 85.028214 2.162 102.054848 0.692 END IONS BEGIN IONS TITLE=CCMSLIB00010148040 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148040 SCANS=18316 41.038548 0.35 56.049358 2.701 61.010506 0.209 62.018333 1.336 78.013191 0.582 79.020988 0.658 84.03215 0.329 84.037468 0.254 84.044189 100.0 84.049805 2.171 84.053207 1.444 84.05584 0.97 84.059441 0.431 84.06282 0.227 85.028198 2.293 102.054764 28.208 102.061928 0.46 102.066818 0.312 102.07058 0.254 124.991364 0.569 125.490585 0.334 130.049789 18.551001 130.05896 0.221 131.03389 0.405 133.996887 0.292 148.06044 4.373 152.952072 0.195 153.959244 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010148041 PEPMASS=148.06 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=MCE-DRUG NAME=L-glutamic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148041 SCANS=18317 41.038544 0.35 56.049351 2.489 61.010506 0.209 62.018322 1.215 78.013206 0.582 79.020996 0.566 84.03215 0.329 84.044174 100.0 84.049797 2.171 84.053154 1.216 84.055885 0.97 84.059448 0.431 84.062828 0.227 85.028198 2.293 102.054749 28.208 102.061859 0.46 102.066811 0.312 102.070625 0.247 124.991409 0.569 125.490509 0.258 130.049774 18.551001 130.058975 0.213 131.033722 0.405 148.06041 4.373 153.959274 0.567 END IONS BEGIN IONS TITLE=CCMSLIB00010148042 PEPMASS=404.025 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=MCE-DRUG NAME=Cytidine 5'-diphosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148042 SCANS=18318 40.01823 3.405 42.033882 5.313 43.029121 0.65 44.013149 0.322 52.018188 10.641 67.02903 7.45 68.013039 5.605 69.008324 0.236 69.04467 10.266 71.023949 0.717 94.039917 5.668 95.023918 36.353001 97.028252 2.531 112.045868 0.441 112.05043 100.0 112.054077 0.958 112.057457 0.799 149.714417 0.758 149.717377 0.532 173.523422 0.732 173.525009 0.705 208.071945 1.113 END IONS BEGIN IONS TITLE=CCMSLIB00010148043 PEPMASS=404.025 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=MCE-DRUG NAME=Cytidine 5'-diphosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148043 SCANS=18319 69.044502 1.41 95.023636 3.724 97.028206 5.72 112.050346 100.0 112.058083 1.806 173.522781 1.655 173.525009 1.593 208.071945 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00010148044 PEPMASS=404.025 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=MCE-DRUG NAME=Cytidine 5'-diphosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148044 SCANS=18320 69.044502 1.6 95.023636 4.227 97.028145 6.492 112.050308 100.0 112.058083 1.719 173.525009 1.808 END IONS BEGIN IONS TITLE=CCMSLIB00010148045 PEPMASS=404.025 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=MCE-DRUG NAME=Cytidine 5'-diphosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148045 SCANS=18321 112.050354 100.0 112.057938 1.652 208.07222 2.852 END IONS BEGIN IONS TITLE=CCMSLIB00010148046 PEPMASS=404.025 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=MCE-DRUG NAME=Cytidine 5'-diphosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148046 SCANS=18322 97.028305 3.764 112.050377 100.0 112.058205 1.806 173.522781 1.655 208.071426 1.375 END IONS BEGIN IONS TITLE=CCMSLIB00010148047 PEPMASS=540.288 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=MCE-DRUG NAME=apramycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O INCHI=InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 INCHIAUX=XZNUGFQTQHRASN-XQENGBIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148047 SCANS=18323 41.038624 2.767 42.033878 5.075 44.049519 24.583 53.038597 2.143 55.01786 2.262 55.054207 3.708 56.049484 10.242 57.057285 4.122 58.028736 2.032 58.065102 10.658 59.036552 5.657 60.044308 6.41 67.041565 2.387 67.054176 2.279 68.049355 8.233 69.033501 2.248 70.065071 6.465 72.044266 17.018999 74.059914 18.198999 80.049431 5.08 81.033257 4.475 81.057243 2.062 82.065056 7.309 83.049072 2.209 84.044281 19.739 85.028305 2.465 86.059921 47.300999 88.039299 2.223 93.057289 1.972 94.065056 4.422 96.044266 17.709 98.059944 10.939 102.054764 5.975 108.044373 1.959 110.059898 12.424 111.0438 9.471 114.054886 7.086 116.070602 2.101 122.059891 4.66 126.054779 14.508 128.070633 5.223 135.091614 3.038 136.07576 4.351 144.065353 6.969 145.096924 3.527 149.715637 7.984 149.718002 3.606 150.054886 2.573 152.094391 2.138 162.076035 9.469 163.086578 3.436 163.107742 20.837999 164.07074 1.842 168.065536 2.52 173.517593 5.519 173.521835 6.907 173.524399 8.043 180.086899 9.817 181.097183 6.839 199.107681 30.049 200.091232 5.054 201.122894 3.874 217.118454 100.0 271.129669 8.173 344.183258 4.607 378.187714 17.039 END IONS BEGIN IONS TITLE=CCMSLIB00010148048 PEPMASS=540.288 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=MCE-DRUG NAME=apramycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O INCHI=InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 INCHIAUX=XZNUGFQTQHRASN-XQENGBIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148048 SCANS=18324 60.044151 6.41 68.049194 6.793 72.044113 8.086 74.059708 7.847 81.03315 4.475 84.044144 13.486 86.059738 14.388 94.065063 4.05 96.044144 14.64 98.059845 6.818 102.054405 4.609 110.05983 12.316 111.043755 9.471 114.054863 3.622 122.059731 4.197 126.054634 14.508 128.070633 5.223 136.075745 4.351 144.065308 6.969 145.096802 3.493 149.714539 5.497 162.076035 9.469 163.107773 16.014999 173.517593 5.519 180.086899 9.817 181.097183 6.839 199.10759 27.245001 200.091019 5.054 201.122894 3.874 217.118454 100.0 271.129669 8.173 344.183258 4.607 378.187714 17.039 END IONS BEGIN IONS TITLE=CCMSLIB00010148049 PEPMASS=540.288 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=MCE-DRUG NAME=apramycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O INCHI=InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 INCHIAUX=XZNUGFQTQHRASN-XQENGBIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148049 SCANS=18325 149.714539 10.677 163.107864 13.058 180.087234 7.501 199.107346 30.92 217.118454 100.0 271.130035 8.882 344.183258 8.949 378.187592 33.098 END IONS BEGIN IONS TITLE=CCMSLIB00010148050 PEPMASS=540.288 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=MCE-DRUG NAME=apramycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O INCHI=InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 INCHIAUX=XZNUGFQTQHRASN-XQENGBIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148050 SCANS=18326 60.044151 27.045 68.049194 28.659 72.044113 34.117001 74.059708 33.105999 81.03315 18.879999 84.044144 56.897999 86.059738 60.705002 94.065063 17.087 96.044174 61.768002 98.059845 28.766001 102.054405 19.444 110.05983 51.960999 111.043785 39.957001 114.054863 15.282 122.059731 17.705999 126.054634 61.208 128.070633 22.038 136.075745 18.356001 144.06543 29.402 145.096802 14.736 162.07608 31.226999 163.10788 20.263 173.517822 23.26 199.10791 44.091 217.118484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148051 PEPMASS=540.288 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=MCE-DRUG NAME=apramycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O INCHI=InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 INCHIAUX=XZNUGFQTQHRASN-XQENGBIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148051 SCANS=18327 96.04406 5.122 111.043694 4.32 144.065079 3.794 162.075989 9.469 163.107697 16.014999 173.51738 5.519 180.086761 9.817 181.097183 6.839 199.107605 27.245001 200.091019 5.054 201.122894 3.874 217.118439 100.0 271.129486 8.173 344.183228 4.44 378.18811 5.054 END IONS BEGIN IONS TITLE=CCMSLIB00010148052 PEPMASS=188.128 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=MCE-DRUG NAME=Pivagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) INCHIAUX=SRPNQDXRVRCTNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148052 SCANS=18328 41.038578 6.56 43.01783 3.298 44.0131 1.542 45.03347 4.185 46.995083 0.149 51.004169 0.407 51.023048 0.133 53.013371 0.341 57.013565 0.274 57.069801 100.0 57.073048 3.103 57.07642 0.931 59.930325 0.119 61.010674 1.066 61.927834 0.181 62.018524 0.259 62.989891 1.374 63.928448 0.837 63.997787 0.17 68.049339 0.292 69.033363 4.214 75.004128 0.545 77.005577 0.256 78.013351 0.671 79.021172 1.642 80.931374 0.988 80.945038 0.117 81.017113 0.119 85.064728 0.277 86.059906 84.444 86.065659 1.794 86.069321 1.404 86.07196 0.769 86.075546 0.357 87.043961 2.144 101.019775 1.599 104.070396 0.677 125.911339 0.418 127.988152 0.338 141.942703 0.616 143.921906 0.2 144.02562 0.343 148.984772 0.619 149.715698 0.363 149.721619 0.372 156.966141 0.115 157.020981 0.562 157.989944 0.549 158.945358 1.024 159.952133 0.16 170.096832 0.133 170.117889 6.412 171.036789 3.107 173.521454 0.114 173.524445 0.182 176.95607 0.353 188.063446 1.853 188.128586 20.551001 END IONS BEGIN IONS TITLE=CCMSLIB00010148053 PEPMASS=188.128 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=MCE-DRUG NAME=Pivagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) INCHIAUX=SRPNQDXRVRCTNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148053 SCANS=18329 41.038555 6.56 43.017826 3.298 44.013073 1.542 45.033463 4.185 53.013371 0.341 57.069763 100.0 57.073048 3.103 57.07642 0.931 61.010567 0.468 62.989803 0.988 68.049339 0.292 69.033348 4.214 78.013245 0.335 79.021057 1.166 85.064728 0.277 86.059891 84.444 86.065659 1.794 86.069321 1.404 86.07196 0.769 86.075546 0.357 87.043907 2.144 101.019661 0.443 104.070396 0.677 127.987869 0.308 144.025528 0.343 148.984772 0.619 149.721619 0.372 157.989853 0.549 158.945358 0.662 170.117889 6.412 171.036911 0.435 188.063446 1.853 188.128586 20.551001 END IONS BEGIN IONS TITLE=CCMSLIB00010148054 PEPMASS=188.128 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=MCE-DRUG NAME=Pivagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) INCHIAUX=SRPNQDXRVRCTNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148054 SCANS=18330 41.038559 8.38 43.017826 4.213 44.013073 1.97 45.033463 5.346 53.013371 0.435 57.069782 100.0 57.07304 2.424 57.074852 2.141 57.076431 0.876 61.010632 0.597 62.989803 1.262 68.049339 0.373 69.033356 5.384 78.013184 0.428 86.059914 42.613998 86.065643 0.877 86.069382 0.718 87.043907 2.738 101.019661 0.566 144.025528 0.438 171.036957 0.364 END IONS BEGIN IONS TITLE=CCMSLIB00010148055 PEPMASS=188.128 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=MCE-DRUG NAME=Pivagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) INCHIAUX=SRPNQDXRVRCTNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148055 SCANS=18331 41.038582 1.326 57.069801 96.292999 57.073074 1.997 57.074886 1.909 57.076427 0.915 61.01054 0.321 69.03344 0.341 78.013252 0.375 79.021126 0.979 85.064728 0.327 86.059929 100.0 86.06562 1.788 86.069397 1.602 86.071945 0.91 86.075485 0.423 104.070473 0.369 127.987679 0.365 148.984772 0.733 157.989853 0.65 158.945587 0.506 170.117935 7.593 171.037094 0.292 188.063522 2.194 188.128616 24.337 END IONS BEGIN IONS TITLE=CCMSLIB00010148056 PEPMASS=188.128 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=MCE-DRUG NAME=Pivagabine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) INCHIAUX=SRPNQDXRVRCTNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148056 SCANS=18332 41.038517 1.409 57.069721 100.0 57.073036 3.103 57.074631 2.392 57.076401 0.931 57.078316 0.496 61.010509 0.38 69.033264 0.723 78.013321 0.248 79.021004 1.166 86.059845 79.344002 86.065689 1.794 86.069229 1.404 86.071983 0.758 86.075623 0.291 87.043915 0.602 104.070366 0.677 127.988075 0.292 149.721619 0.372 158.945206 0.662 170.117767 2.388 171.036789 0.435 188.06337 1.637 188.12851 5.912 END IONS BEGIN IONS TITLE=CCMSLIB00010148057 PEPMASS=308.139 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=MCE-DRUG NAME=Orteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 INCHIAUX=OZPFIJIOIVJZMN-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148057 SCANS=18333 40.018314 13.201 42.033939 0.529 44.013226 0.196 50.015209 0.65 51.023041 1.134 52.018295 1.637 52.030872 0.32 53.002304 0.433 53.038692 0.215 54.033974 0.206 55.029182 0.271 58.028797 46.875 58.030987 0.265 63.022991 0.304 67.029144 23.339001 68.013153 23.987 68.015289 0.224 68.049545 0.284 69.044685 0.411 74.015167 0.929 75.022995 0.975 76.030823 1.085 77.038666 0.355 78.046494 1.53 81.04467 0.885 83.024178 0.151 87.023003 0.247 95.020432 0.485 95.024055 100.0 95.026947 1.511 95.030174 1.095 95.035271 5.057 95.038208 0.545 95.049225 2.29 95.060394 1.493 98.015213 0.523 99.023018 1.952 100.030884 0.289 102.046501 3.557 103.054321 0.393 105.044861 0.265 113.030022 0.426 113.034653 87.651001 113.036705 0.325 113.038727 0.659 113.042679 0.911 113.048576 0.544 113.052963 0.482 115.054344 3.16 116.062088 0.158 117.069962 0.362 119.049179 0.217 125.038696 2.386 126.046539 7.296 127.054367 1.999 128.062195 21.603001 128.064545 0.218 128.067764 0.199 129.044754 0.175 129.059006 0.311 129.070007 33.305 129.072311 0.206 129.075562 0.292 130.041519 0.163 139.054459 0.244 141.070129 0.559 143.049332 0.743 144.057159 0.477 145.065002 9.628 149.708298 0.259 149.712112 0.249 149.715775 0.516 149.717834 0.294 149.72113 0.29 149.724899 0.165 153.033676 5.078 153.057587 0.256 153.070206 0.341 154.041504 6.086 154.052734 0.269 154.065277 0.296 155.049347 7.371 155.060547 4.712 156.080978 0.878 157.02861 0.284 161.059952 0.223 163.054413 0.187 165.070343 0.541 166.06546 0.402 168.081238 2.806 171.044357 2.717 173.523666 0.432 173.530548 0.361 183.068314 1.258 184.076111 0.44 186.03157 0.467 186.081924 0.278 186.091721 38.668999 189.070267 0.373 190.065552 0.214 202.086548 0.584 210.092102 0.302 212.071091 17.93 212.082245 1.085 212.107391 0.198 215.058228 0.189 233.108246 0.679 240.102448 0.323 277.098114 0.355 280.109009 5.053 308.056732 0.447 308.098969 0.308 308.139862 56.299999 END IONS BEGIN IONS TITLE=CCMSLIB00010148058 PEPMASS=308.139 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=MCE-DRUG NAME=Orteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 INCHIAUX=OZPFIJIOIVJZMN-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148058 SCANS=18334 40.018169 0.433 58.028675 9.583 67.028923 1.558 68.012955 3.634 69.044685 0.551 81.04464 1.188 95.023949 100.0 95.030273 1.47 95.03479 1.711 95.038208 0.732 95.060303 1.458 113.034569 69.027 113.042679 1.222 113.048576 0.729 113.052963 0.646 125.038635 0.479 129.059006 0.417 129.069962 15.566 141.070206 0.751 145.065094 1.216 153.033691 3.965 153.070206 0.457 154.041595 0.886 155.049393 5.751 156.080963 0.811 165.070343 0.726 168.081238 3.764 171.04422 0.778 173.522614 0.579 173.530548 0.484 186.091782 43.865002 210.092102 0.405 212.071426 9.206 233.108246 0.911 240.102448 0.434 277.098114 0.477 280.109009 6.779 308.056732 0.6 308.098969 0.413 308.139862 75.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010148059 PEPMASS=308.139 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=MCE-DRUG NAME=Orteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 INCHIAUX=OZPFIJIOIVJZMN-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148059 SCANS=18335 40.018169 0.433 58.028618 9.583 67.028923 1.558 68.012909 3.634 69.04464 0.508 81.044525 1.188 95.023865 100.0 95.030937 1.361 95.03479 1.711 95.060272 1.458 113.034477 69.027 113.042679 1.222 113.048576 0.729 113.052963 0.646 125.038635 0.479 129.069916 15.566 141.070206 0.751 145.065094 1.216 153.033676 3.965 153.070206 0.457 154.041595 0.886 155.049347 5.443 156.080963 0.811 165.070343 0.726 168.081314 1.357 171.04422 0.778 173.522614 0.579 186.091858 9.37 212.071594 4.463 233.108566 0.462 END IONS BEGIN IONS TITLE=CCMSLIB00010148060 PEPMASS=308.139 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=MCE-DRUG NAME=Orteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 INCHIAUX=OZPFIJIOIVJZMN-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148060 SCANS=18336 95.023598 2.005 113.034233 1.48 173.530548 0.64 186.091156 2.795 280.108734 3.057 308.056732 0.794 308.139771 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148061 PEPMASS=308.139 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=MCE-DRUG NAME=Orteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 INCHIAUX=OZPFIJIOIVJZMN-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148061 SCANS=18337 58.028809 4.486 68.013153 0.843 69.044731 0.61 81.044807 0.896 95.024048 100.0 95.029663 1.627 95.038208 0.81 95.060341 1.161 113.034691 60.835999 129.059006 0.462 129.070038 12.407 153.033752 0.823 155.049438 6.366 168.081207 4.167 186.091797 48.556 210.092102 0.449 212.071335 10.19 233.108078 1.008 240.102448 0.48 277.098114 0.528 280.1091 7.504 308.098969 0.457 308.140381 15.597 END IONS BEGIN IONS TITLE=CCMSLIB00010148062 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148062 SCANS=18338 48.359528 0.367 48.362358 0.431 51.023006 0.195 52.030865 0.312 53.038658 0.672 54.024628 0.132 54.033916 1.402 55.041744 2.921 56.049576 5.916 60.52026 0.15 63.022999 0.221 64.276138 0.233 65.038605 8.559 78.033875 0.402 79.041695 0.746 80.04953 1.369 81.044792 0.565 82.052628 1.381 83.06044 3.783 89.038628 0.451 90.033913 0.341 90.04644 0.536 91.054283 5.822 92.049461 18.483 92.055855 0.307 93.044891 0.177 93.057381 0.38 95.049156 0.183 96.044441 0.687 102.046432 0.215 103.029114 0.181 104.036926 0.188 104.049576 0.198 105.044823 0.73 106.052635 0.444 106.065254 0.436 107.03669 0.188 107.060432 0.369 108.044472 0.298 108.055779 0.145 109.063538 0.684 110.060081 0.496 114.033936 0.19 115.041733 0.188 116.049652 0.148 117.057381 4.396 118.065216 21.358 118.067528 0.222 119.047935 0.196 119.060471 0.345 119.073021 8.23 119.082832 0.275 121.039757 1.022 129.044937 0.189 130.040115 0.287 131.060547 0.517 132.055771 0.189 132.068451 0.185 133.039764 0.153 133.063522 0.435 133.076141 0.382 134.047592 1.436 134.071426 0.764 134.090469 0.156 134.096512 30.799999 134.098984 0.478 134.102448 0.276 135.055405 3.892 135.079391 0.181 136.087051 0.467 142.052704 0.65 143.048019 0.192 143.060516 0.619 144.055756 1.052 144.068344 0.283 145.076096 0.375 146.071442 0.262 147.079254 3.257 148.05072 0.451 148.063293 0.164 148.074356 0.154 148.087051 2.428 149.707855 0.31 149.713531 0.4 149.715912 0.742 149.718216 0.348 149.720917 0.331 154.052811 0.143 155.060608 0.192 157.063858 0.173 158.071472 2.909 159.079315 2.512 160.026947 0.801 160.087128 14.893 160.97345 1.214 161.03476 0.443 161.08252 0.177 161.094971 0.974 168.055923 0.564 169.063721 0.995 170.047409 0.184 170.071564 1.729 171.066879 0.706 171.079391 1.183 172.063568 0.199 172.074524 0.142 172.087173 0.317 173.035202 0.165 173.082581 0.467 173.095108 0.216 173.518661 0.296 173.521774 0.42 173.523972 0.663 173.526443 0.26 173.530167 0.505 174.079056 0.217 174.090286 0.146 175.050552 1.636 175.098328 0.308 184.074554 0.189 185.082489 42.412998 185.090118 0.187 185.092255 0.215 186.080582 0.224 186.090271 33.222 186.100159 0.212 186.102829 0.237 187.098129 4.902 188.082169 0.256 188.105911 6.389 189.089935 0.507 197.058807 0.268 198.042953 0.262 199.074295 2.185 199.097931 0.794 200.082214 1.045 201.07756 0.232 213.066223 0.7 213.077484 0.24 214.085312 13.325 215.09317 0.5 216.088577 0.341 216.100998 44.714001 216.113022 0.273 216.149933 0.428 218.080276 0.812 225.053726 0.729 230.116562 0.392 231.111038 0.196 231.113693 0.246 231.124466 39.167 240.077164 2.246 242.080109 58.203999 242.091446 0.353 242.094727 0.379 242.10173 0.317 242.109589 0.335 257.087738 0.67 257.090912 0.571 257.103668 100.0 257.115997 0.372 257.119659 0.619 257.124146 0.271 257.167389 0.317 258.063293 0.782 259.066528 0.311 302.162231 1.689 364.213562 1.47 390.193359 3.21 435.250946 22.16 END IONS BEGIN IONS TITLE=CCMSLIB00010148063 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148063 SCANS=18339 48.359528 0.796 48.362358 0.934 65.038536 3.338 83.060303 0.802 92.049431 40.063999 92.055855 0.666 106.065254 0.946 110.060059 1.076 118.065056 3.939 119.072975 11.339 119.082832 0.596 134.096481 24.176001 147.079208 0.576 160.973358 0.827 173.518661 0.642 173.522827 1.224 173.526062 1.11 173.530167 1.094 186.090195 2.465 188.105576 1.395 199.097916 1.722 214.08522 3.503 216.101059 37.472 231.124695 33.027 240.077515 1.26 242.08017 40.595001 242.10173 0.686 242.109589 0.725 257.103851 100.0 257.167389 0.687 258.064575 0.643 259.066528 0.674 302.162231 3.662 364.213562 3.187 390.193359 6.958 435.250946 48.032001 END IONS BEGIN IONS TITLE=CCMSLIB00010148064 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148064 SCANS=18340 65.038536 5.549 83.060303 1.333 92.0494 66.597 92.055435 0.972 106.065254 1.572 110.060059 1.788 118.065056 6.547 119.07296 18.848 119.082832 0.99 134.09642 40.188 147.079208 0.957 160.973358 1.374 173.518661 1.066 173.529922 1.818 186.090195 4.097 188.105576 2.32 199.097916 2.862 214.08522 5.824 216.100967 62.287998 231.124481 22.947001 240.077515 2.095 242.080078 67.480003 242.10173 1.141 242.109589 1.206 257.103546 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148065 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148065 SCANS=18341 48.359528 1.657 48.362358 1.945 173.522491 2.548 173.526062 2.311 231.124115 3.013 257.103241 6.272 258.064575 1.34 259.066528 1.403 302.161926 6.618 364.213409 6.634 390.192932 14.487 435.250977 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148066 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148066 SCANS=18342 92.049492 15.504 92.056221 0.666 119.073029 3.197 134.096558 23.249001 173.523193 1.08 173.530518 0.785 216.101303 14.053 231.124802 33.027 242.080582 8.421 257.104065 100.0 257.167389 0.687 302.162506 3.662 364.213776 2.005 390.193817 6.222 435.250031 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010148067 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148067 SCANS=18343 65.038536 5.549 83.060303 1.333 92.049408 66.597 92.055435 0.972 106.065254 1.572 110.060059 1.788 118.065056 6.547 119.072952 18.848 119.082832 0.99 134.096405 40.188 147.079208 0.957 173.518661 1.066 186.090195 4.097 188.105576 2.32 199.097916 2.862 214.08522 5.824 216.100922 62.287998 231.12442 22.947001 240.077515 2.095 242.080032 67.480003 242.10173 1.141 242.109589 1.206 257.103485 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148068 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148068 SCANS=18344 48.359528 1.657 48.362358 1.945 173.522491 2.548 231.124115 3.013 257.103241 6.272 302.161926 6.618 364.213409 6.634 390.192932 14.487 435.250854 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148069 PEPMASS=435.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LEXIBULIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 INCHIAUX=MTJHLONVHHPNSI-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148069 SCANS=18345 92.0495 15.504 92.056221 0.666 119.073029 3.197 134.096573 23.249001 173.523193 1.08 216.101318 14.053 231.124786 33.027 242.080536 8.421 257.104065 100.0 257.167389 0.687 302.162506 3.662 364.213776 2.005 390.193817 6.222 435.250031 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010148070 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148070 SCANS=18346 41.026123 0.022 41.038708 6.942 42.033943 3.829 43.017986 0.172 43.041767 0.153 43.054356 0.979 44.013264 0.078 44.049599 4.161 45.033615 0.435 46.028866 3.55 50.015213 0.077 51.023022 0.903 51.810043 0.159 51.813156 0.215 52.030849 0.608 53.002304 0.097 53.013565 0.036 53.038681 0.535 54.033962 0.445 54.538769 0.037 55.017944 0.379 55.05431 0.398 56.049564 0.695 57.057404 0.019 57.06995 0.039 58.028847 0.855 58.065193 2.476 62.015163 0.044 63.022991 0.269 64.0308 0.054 65.038673 3.045 65.040749 0.027 66.010078 0.032 66.046478 0.036 67.054306 0.24 68.049522 0.055 69.033592 0.02 69.069939 14.073 69.072823 0.115 70.06517 0.958 71.073029 0.677 72.044464 1.745 72.080772 0.072 75.02298 0.111 76.030869 0.073 77.038666 5.58 77.04126 0.054 78.03392 0.06 78.046471 5.328 78.04879 0.057 79.01799 0.017 79.041733 0.923 79.054314 1.187 80.049568 0.485 81.033592 0.116 81.057373 0.055 81.069939 0.138 82.065163 0.214 83.072952 0.03 83.085571 0.127 84.080811 0.231 86.06015 0.12 86.096504 1.649 87.080559 0.086 89.038658 0.649 90.046509 0.438 91.054359 15.27 91.056953 0.199 91.05954 0.026 92.049599 0.119 92.062241 0.039 93.033714 0.034 93.057465 0.429 93.070015 1.38 94.041473 0.072 94.065285 0.114 95.049263 4.931 95.085617 0.035 96.044502 0.106 96.080833 0.854 97.088737 0.022 98.096451 0.028 101.038712 0.047 102.046577 0.316 103.052193 0.026 103.054398 8.305 103.058029 0.086 104.045486 0.022 104.049576 4.333 104.053658 0.04 104.062263 0.033 105.03363 1.92 105.044853 0.699 105.057419 3.59 105.069977 0.637 106.041435 1.444 106.065346 0.55 107.047134 0.02 107.049263 4.933 107.052658 0.051 107.054771 0.023 109.064987 0.033 110.060204 0.069 110.096497 0.116 111.044327 0.052 111.104362 0.03 112.11216 0.948 114.03389 0.02 114.082542 0.042 114.085388 0.061 114.091476 28.205 114.093628 0.347 114.0961 0.214 114.099236 0.217 114.102768 0.035 114.106041 0.173 114.110275 0.158 115.041733 0.035 115.054344 0.089 116.049782 0.075 117.057487 2.119 117.069931 0.096 118.060379 0.042 118.065338 7.785 118.067673 0.027 118.07029 0.063 119.049347 1.517 119.073143 0.109 119.085632 0.294 120.057205 0.394 120.075966 0.031 120.078224 0.029 120.08094 11.725 120.083038 0.152 120.086052 0.094 121.064972 5.144 121.067162 0.044 121.07019 0.049 124.051949 0.031 126.128326 0.054 128.049698 0.562 128.062195 0.051 129.044907 0.041 129.057678 0.047 129.070038 0.051 130.041687 0.025 130.065384 4.29 130.067825 0.052 130.071075 0.029 131.046432 0.02 131.049423 7.503 131.05191 0.106 131.055237 0.071 131.060593 0.044 131.073181 1.463 131.085602 0.03 132.044601 0.38 132.057144 0.25 133.046188 0.084 133.049118 0.038 133.052383 20.608 133.054779 0.254 133.058167 0.186 133.0616 0.037 133.064911 0.596 133.101364 0.027 135.080551 0.054 136.075867 0.089 140.143738 0.051 141.069901 0.027 144.044632 0.044 145.052597 0.092 145.064926 0.201 146.049591 0.039 146.053421 0.139 146.060333 33.818001 146.066895 0.254 146.069977 0.077 146.072769 0.144 147.063919 0.028 147.068161 1.474 147.080566 0.586 147.950256 0.022 148.044342 0.042 148.050797 0.03 148.055252 0.023 148.059143 0.061 148.067947 0.193 148.075867 100.0 148.08284 0.69 148.086136 0.602 148.088776 0.13 148.094559 0.044 148.097656 0.312 148.10408 0.326 148.108887 0.027 148.111969 0.15 148.119751 0.088 148.130173 0.021 149.079391 0.085 149.703735 0.029 149.711975 0.052 149.71521 0.087 149.717972 0.066 149.725647 0.04 150.091415 0.04 158.072739 0.022 159.080627 0.074 160.07634 0.059 160.088699 0.029 161.096313 0.356 162.091644 0.022 173.518646 0.062 173.523132 0.083 173.52597 0.081 173.53157 0.039 175.112045 0.029 176.1073 0.077 188.107391 0.021 190.123047 0.025 206.142838 0.072 206.145004 0.067 206.154282 11.668 206.163391 0.05 206.165726 0.086 218.138123 0.039 218.142029 0.11 218.144363 0.072 218.154449 15.855 218.164307 0.074 218.167023 0.109 218.170258 0.033 218.173965 0.022 232.17012 0.102 261.160187 0.481 274.217468 1.098 291.224518 0.02 291.243744 3.544 301.228577 0.271 466.151031 0.072 466.183746 0.038 466.307068 9.898 END IONS BEGIN IONS TITLE=CCMSLIB00010148071 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148071 SCANS=18347 41.038784 0.145 44.049587 0.376 46.028854 1.554 51.810043 0.339 51.813156 0.459 53.002304 0.207 56.049614 0.107 58.028873 0.313 58.065216 0.558 69.069923 7.223 69.074043 0.14 70.065186 0.405 72.044449 1.011 84.080795 0.219 86.096474 1.432 96.080803 0.156 103.054398 1.124 107.049347 0.873 112.11232 0.584 114.091461 41.889 114.099289 0.466 114.106041 0.371 114.110275 0.338 119.04921 0.165 120.080971 3.052 121.065025 0.325 126.128326 0.116 130.065323 0.441 131.049377 1.581 131.07251 0.116 133.052521 1.153 133.064819 0.106 140.14386 0.108 146.060349 9.263 146.070435 0.166 147.067871 0.125 148.075867 100.0 148.08667 1.289 148.097549 0.668 148.103882 0.698 148.111969 0.322 148.119751 0.188 149.079483 0.115 149.717361 0.108 160.07634 0.126 161.096497 0.121 173.518646 0.134 173.523117 0.178 173.527008 0.173 173.53157 0.084 206.154556 4.985 218.154755 9.922 232.170181 0.218 261.160187 1.031 274.217651 2.351 291.244232 2.592 301.228577 0.581 466.151031 0.155 466.183746 0.082 466.307068 21.195 END IONS BEGIN IONS TITLE=CCMSLIB00010148072 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148072 SCANS=18348 41.038784 0.158 44.049587 0.409 46.028862 1.689 53.002304 0.225 56.049614 0.116 58.02887 0.34 58.065216 0.607 69.069931 7.853 69.074043 0.152 70.065186 0.44 72.044456 1.099 84.080795 0.238 86.096481 1.557 96.080803 0.17 103.054375 1.222 107.049347 0.95 112.11232 0.635 114.091507 40.463001 114.099251 0.506 114.110344 0.312 119.04921 0.179 120.080986 3.319 121.065025 0.353 126.128326 0.126 130.065323 0.48 131.049377 1.719 131.07251 0.126 133.05249 1.253 133.064819 0.115 140.14386 0.118 146.060349 10.071 146.070435 0.18 147.067871 0.136 148.075928 100.0 148.086639 1.382 148.104095 0.746 148.112015 0.288 148.119659 0.143 149.079742 0.125 160.07634 0.137 161.096497 0.132 173.518646 0.145 173.522247 0.166 206.154587 4.48 218.15477 10.788 232.170181 0.237 274.217712 1.82 291.244385 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010148073 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148073 SCANS=18349 51.810043 1.601 51.813156 2.167 114.091011 4.906 148.075409 16.499001 149.717361 0.51 173.523376 0.798 173.53157 0.398 206.15361 0.955 218.154465 0.808 261.15976 4.863 291.243622 0.736 466.151031 0.731 466.183746 0.388 466.307037 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148074 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148074 SCANS=18350 46.028831 0.513 58.028889 0.137 69.069893 2.197 72.044434 0.279 86.096466 0.69 103.054596 0.15 114.091431 41.889 114.099327 0.44 114.106041 0.371 114.110222 0.338 120.080856 0.504 131.049316 0.219 133.05275 0.143 146.060394 1.725 148.075836 100.0 148.0867 1.289 148.097549 0.668 148.103683 0.698 148.111923 0.322 148.119827 0.188 149.079163 0.097 173.523636 0.178 173.527008 0.173 206.154556 4.985 218.154755 7.225 261.160614 0.965 274.217621 2.351 291.244263 2.592 301.228577 0.581 466.307587 1.437 END IONS BEGIN IONS TITLE=CCMSLIB00010148075 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148075 SCANS=18351 41.038784 0.158 44.049587 0.409 46.028862 1.689 53.002304 0.225 56.049614 0.116 58.02887 0.34 58.065216 0.607 69.069931 7.853 69.074043 0.152 70.065186 0.44 72.044456 1.099 84.080795 0.238 86.096481 1.557 96.080803 0.17 103.054375 1.222 107.049347 0.95 112.11232 0.635 114.091507 40.463001 114.099251 0.506 114.110344 0.312 119.04921 0.179 120.080986 3.319 121.065025 0.353 126.128326 0.126 130.065323 0.48 131.049377 1.719 131.07251 0.126 133.05249 1.253 133.064819 0.115 140.14386 0.118 146.060349 10.071 146.070435 0.18 147.067871 0.136 148.075928 100.0 148.086639 1.382 148.104095 0.746 148.112015 0.288 148.119659 0.143 149.079742 0.125 160.07634 0.137 161.096497 0.132 173.522247 0.166 206.154587 4.48 218.15477 10.788 232.170181 0.237 274.217712 1.82 291.244385 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010148076 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148076 SCANS=18352 51.810043 1.601 51.813156 2.167 114.091011 4.906 148.075409 16.499001 149.717361 0.51 173.53157 0.398 206.15361 0.955 218.154465 0.808 261.15976 4.863 291.243622 0.736 466.151031 0.731 466.183746 0.388 466.307037 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148077 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=JDTic [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 INCHIAUX=ZLVXBBHTMQJRSX-VMGNSXQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148077 SCANS=18353 46.028831 0.513 58.028889 0.137 69.069893 2.197 72.044434 0.279 86.096466 0.69 103.054596 0.15 114.091431 41.889 114.099327 0.44 114.106041 0.371 114.110222 0.338 120.080856 0.504 131.049316 0.219 133.05275 0.143 146.060394 1.725 148.075836 100.0 148.0867 1.289 148.097549 0.668 148.103683 0.698 148.111923 0.322 148.119827 0.188 149.079163 0.097 173.527008 0.173 206.154556 4.985 218.154755 7.225 261.160614 0.965 274.217621 2.351 291.244263 2.592 301.228577 0.581 466.307587 1.437 END IONS BEGIN IONS TITLE=CCMSLIB00010148078 PEPMASS=488.159 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=MCE-DRUG NAME=AZD-5423 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 INCHIAUX=FCNQMDSJHADDFT-WNSKOXEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148078 SCANS=18354 44.049603 2.743 51.023067 0.285 53.0387 3.292 54.033947 0.724 57.013573 1.456 57.268749 0.238 63.022991 0.597 65.038635 1.054 66.046494 0.468 68.013176 1.408 75.02298 0.468 78.033905 0.632 78.046417 1.152 79.041718 0.53 79.054291 0.231 80.049568 10.786 81.01355 1.272 81.033585 3.284 83.029213 8.301 84.037064 0.215 87.022972 0.796 88.01825 0.274 89.038658 0.449 90.033958 0.29 91.054283 11.949 94.041435 1.922 95.049194 0.892 96.037033 0.268 96.044479 0.497 98.015152 0.243 99.022964 0.212 101.019821 0.362 102.046425 0.192 103.054291 0.934 104.049553 0.358 104.062111 0.682 105.01355 0.387 105.044868 0.889 106.02887 2.43 106.052689 0.218 107.029236 2.317 107.049263 1.871 108.024483 0.934 108.044518 5.148 109.044937 0.202 109.052368 1.397 110.015022 0.199 110.040184 9.79 111.023056 0.197 111.048019 2.922 112.018188 0.185 113.039864 1.503 114.033768 0.185 115.054321 2.183 116.049583 7.384 116.062172 0.379 117.069962 1.941 119.085648 1.649 120.037079 0.253 120.044441 0.222 120.081017 0.183 122.040207 0.501 123.035393 1.191 125.019844 0.293 125.03862 0.262 126.035072 0.278 126.046463 0.184 127.054482 0.224 128.06218 0.264 129.057404 0.236 129.070053 0.503 130.065292 1.989 131.029282 5.195 131.049271 1.789 132.024536 0.795 132.037064 0.309 132.044556 1.413 132.057205 2.133 132.080826 0.185 133.039856 2.307 133.044937 4.774 133.052536 0.204 134.040161 2.648 134.047623 4.12 135.035492 0.723 135.04805 0.75 135.08049 0.715 136.043304 0.542 137.038727 0.887 138.034027 0.257 140.049606 0.417 142.041489 0.53 142.065277 0.424 144.037094 0.404 144.044601 0.67 144.080948 0.456 145.064957 1.713 146.040161 0.758 146.052811 1.403 146.060226 0.18 146.072861 0.925 147.048035 0.195 147.060547 1.86 147.077133 0.176 147.080627 12.638 148.055832 0.736 148.075714 1.187 149.705551 0.291 149.710663 0.178 149.713074 0.639 149.715469 0.848 149.718796 0.447 149.720657 0.37 149.728973 0.251 151.035568 2.438 152.043381 0.373 152.050522 0.503 153.057373 0.184 154.065292 1.962 155.029343 0.597 155.060562 0.86 156.037109 0.493 156.044464 0.455 157.044998 11.398 157.052368 0.814 157.064926 0.202 158.040237 19.76 158.052734 0.196 158.060287 2.022 159.048111 0.331 160.043228 0.175 160.05571 0.349 161.063889 0.438 162.091537 0.268 163.099564 1.019 164.043442 0.361 164.049744 4.12 172.055984 1.639 172.076004 4.521 173.051178 0.206 173.063873 0.786 173.083878 4.377 173.521378 0.683 173.524033 0.757 173.526047 0.609 173.529373 0.611 174.071747 4.197 175.07579 0.708 176.051239 0.205 179.05452 1.57 179.060715 0.442 180.038422 1.366 180.068542 0.27 181.076477 1.21 182.040405 0.515 182.060501 0.454 183.048233 0.548 184.046341 0.439 184.048416 0.405 184.056046 59.847 184.065582 0.373 185.063889 4.78 185.071396 0.186 186.059097 1.544 187.043137 0.718 187.066864 0.18 188.05098 0.48 190.086563 1.203 195.062012 1.0 197.065079 0.315 199.060699 1.929 199.066818 5.335 200.044754 0.416 200.05098 0.21 200.074799 9.95 201.058884 2.076 201.082611 14.627 202.066666 3.183 207.049316 0.276 209.071518 0.549 210.059113 0.609 211.06662 1.241 212.051147 1.635 212.074631 0.512 213.058975 0.383 215.068405 2.224 222.072998 12.998 227.055923 0.744 228.069855 1.125 229.064255 0.508 229.077682 100.0 229.088287 0.432 229.091217 0.677 229.130585 0.696 230.062119 0.306 240.083618 2.643 242.064743 0.227 242.079224 32.816002 243.063156 0.935 260.089661 24.805 488.158783 12.017 END IONS BEGIN IONS TITLE=CCMSLIB00010148079 PEPMASS=488.159 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=MCE-DRUG NAME=AZD-5423 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 INCHIAUX=FCNQMDSJHADDFT-WNSKOXEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148079 SCANS=18355 44.049557 1.411 80.049461 0.878 81.033463 0.436 83.029121 1.16 91.054253 12.842 107.049255 2.01 108.044441 2.884 110.040115 5.405 115.054245 1.911 117.069878 2.086 119.085625 1.772 129.070068 0.54 132.05722 2.292 133.039963 0.797 135.080353 0.769 145.065063 0.921 146.072937 0.71 147.060104 0.723 147.080597 13.582 148.075317 0.467 158.060104 0.446 163.09964 1.095 172.076141 2.122 173.083908 4.704 173.5215 0.734 173.529373 0.657 174.071716 2.054 175.075882 0.544 180.038315 0.573 181.076721 0.552 184.056122 21.252001 185.064362 1.126 190.086411 0.698 195.06218 0.915 199.065887 1.663 200.07486 10.694 201.082672 9.096 202.066711 2.351 209.071762 0.469 211.065781 0.859 212.051117 0.545 212.07431 0.47 215.068481 2.39 222.073074 13.97 227.056274 0.799 228.069885 1.209 229.077682 100.0 229.130585 0.748 240.083694 1.185 242.079285 17.766001 243.063278 1.005 260.089569 26.658001 488.158783 12.915 END IONS BEGIN IONS TITLE=CCMSLIB00010148080 PEPMASS=488.159 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=MCE-DRUG NAME=AZD-5423 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 INCHIAUX=FCNQMDSJHADDFT-WNSKOXEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148080 SCANS=18356 44.049557 2.816 80.049461 1.752 81.033463 0.87 83.029121 2.315 91.054253 25.634001 107.049255 4.013 108.044441 5.756 110.040115 10.789 115.054245 3.814 117.069878 4.164 119.085625 3.537 129.070068 1.079 132.05722 4.576 133.039963 1.591 135.080353 1.534 145.065063 1.838 146.072937 1.418 147.060104 1.443 147.080627 27.110001 148.075317 0.932 158.060104 0.891 163.09964 2.186 172.076141 4.235 173.083908 9.39 173.5215 1.466 174.071716 4.101 175.075882 1.086 180.038315 1.143 181.076721 1.101 184.056122 42.421001 185.064362 2.247 190.086411 1.394 195.06218 1.826 199.065887 3.319 200.07486 21.346001 201.082672 18.156 202.066711 4.693 209.071762 0.936 211.065781 1.716 212.07431 0.938 215.068527 4.771 222.073074 27.885 227.056274 1.596 228.069504 2.088 229.077835 100.0 240.083694 2.366 242.079422 21.374001 243.063354 1.171 END IONS BEGIN IONS TITLE=CCMSLIB00010148081 PEPMASS=488.159 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=MCE-DRUG NAME=AZD-5423 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 INCHIAUX=FCNQMDSJHADDFT-WNSKOXEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148081 SCANS=18357 91.054192 0.531 147.080551 7.989 173.529373 0.657 184.056091 2.922 212.051117 0.545 215.068344 0.958 222.073059 1.176 228.070206 1.209 229.077652 100.0 229.130585 0.748 242.079224 17.766001 243.063232 1.005 260.08963 26.658001 488.158661 2.802 END IONS BEGIN IONS TITLE=CCMSLIB00010148082 PEPMASS=488.159 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=MCE-DRUG NAME=AZD-5423 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 INCHIAUX=FCNQMDSJHADDFT-WNSKOXEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148082 SCANS=18358 147.08049 2.322 229.07756 100.0 242.079025 4.714 260.089417 25.089001 488.158813 31.921 END IONS BEGIN IONS TITLE=CCMSLIB00010148083 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148083 SCANS=18359 40.018211 3.545 40.516628 0.128 41.026028 0.437 41.038589 1.559 42.021278 0.124 42.033848 2.751 43.029083 0.426 44.013107 0.405 44.515141 0.196 50.015102 0.228 51.022907 2.051 52.018143 5.783 52.030731 0.722 53.013397 0.287 53.02597 0.327 53.03854 6.827 54.00996 0.095 54.033775 3.235 55.017773 0.701 55.041603 0.194 55.054287 0.06 56.01305 0.209 56.049423 3.174 57.033386 0.438 62.014977 0.092 63.02282 2.849 64.018074 0.566 65.025894 0.178 65.038467 2.85 66.03373 2.243 67.017746 0.26 67.028954 6.619 67.041534 2.318 68.012955 2.979 68.025543 0.901 68.036781 0.608 68.049332 2.377 69.008217 0.564 69.033218 0.886 69.044571 4.862 69.992302 0.061 70.028526 0.158 71.023865 0.3 77.025848 0.098 78.033699 2.687 79.028938 2.58 79.041519 1.566 79.053879 0.184 80.012985 0.171 80.036774 0.816 80.049332 17.052 80.051476 0.335 80.053635 0.056 81.033371 2.721 81.044594 0.384 81.057205 0.103 82.028595 5.112 82.041122 0.101 82.052376 0.081 82.064911 0.232 83.012596 3.885 83.060249 0.076 84.044243 1.172 85.028244 0.106 85.039474 0.734 90.033691 2.239 91.041473 0.096 92.036774 0.403 92.049324 3.439 93.008255 0.108 93.020813 0.447 93.044586 1.456 93.05719 0.153 94.02861 8.893 94.031387 0.144 94.03981 2.464 94.041924 0.058 94.052429 2.173 94.065002 0.112 95.023849 18.296 95.026695 0.318 95.047775 0.405 95.060249 6.109 95.062988 0.083 96.044266 1.912 97.028114 0.301 97.039474 0.693 100.039085 0.189 104.036812 0.057 105.033401 0.059 105.044594 2.662 106.028648 0.886 106.039825 0.456 106.052422 1.329 107.023872 0.169 107.036469 0.066 107.049568 0.166 107.060234 31.517 107.063583 0.409 107.065842 0.134 108.03167 0.902 108.040222 0.071 108.04425 22.632 108.047318 0.298 108.049873 0.062 108.055504 0.134 108.068085 0.331 109.039452 0.343 110.023506 2.065 110.034805 0.529 110.05986 0.8 111.018822 0.227 111.055153 0.516 112.039497 0.112 112.042183 0.12 112.050407 46.390999 112.054001 0.551 112.056412 0.187 112.059387 0.121 117.044617 0.767 118.02861 2.055 118.052361 0.618 119.060242 8.35 119.062355 0.067 119.065384 0.079 120.044167 0.446 120.055527 2.189 121.039551 0.819 121.063339 2.334 122.023727 0.079 122.034836 0.33 122.071152 1.879 123.055161 1.228 124.038574 0.149 125.034546 0.145 125.070824 0.214 126.054802 0.072 132.055496 0.43 133.039536 2.093 133.063354 0.465 134.047226 0.152 134.071198 0.492 134.096313 0.099 135.01886 1.309 135.042709 0.506 135.049042 0.328 135.055161 54.349998 135.05777 0.696 135.060532 0.55 135.063034 0.198 135.066818 0.074 136.039185 6.818 136.04187 0.081 136.05043 0.303 147.055115 0.948 148.050369 0.396 149.034576 0.235 149.051376 0.074 149.058304 12.383 149.712234 0.054 149.7155 0.188 149.718353 0.13 150.054947 0.057 150.059006 0.308 150.066086 43.369999 150.06868 0.085 150.073212 0.292 150.075226 0.119 150.080078 0.116 151.050049 0.692 152.045319 0.129 159.042526 0.094 160.050415 1.24 161.034454 15.355 161.042542 0.104 162.050095 0.103 162.053619 0.109 162.058548 0.274 162.066086 46.195999 162.074203 0.323 162.076279 0.132 162.081619 0.114 163.050079 0.451 165.065887 0.274 166.008362 0.116 172.050522 0.15 173.523849 0.111 178.024399 0.266 178.031708 0.2 178.046692 0.104 178.049164 0.195 178.051788 0.62 178.061005 100.0 178.070175 0.717 178.074081 0.724 178.078033 0.087 178.089828 0.29 178.09761 0.269 190.06102 0.557 208.07135 0.407 226.082275 39.374001 226.13501 0.183 226.153046 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010148084 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148084 SCANS=18360 41.038483 1.077 42.033688 0.759 52.018009 0.931 53.038342 1.036 54.033569 1.313 55.017632 0.67 56.04929 1.301 57.033234 0.383 65.038322 0.78 66.033585 0.328 67.02874 2.21 67.041321 0.824 68.012794 0.424 68.049217 1.069 69.008095 0.34 69.033218 2.25 69.044426 5.669 70.028366 0.278 78.0336 0.434 79.02874 1.281 79.053879 0.468 80.049133 11.971 81.033188 0.431 81.044449 0.541 82.02845 3.373 82.041122 0.257 82.064766 0.517 83.012459 3.82 84.044151 1.25 85.028183 0.27 85.03936 1.0 90.033447 0.388 92.049187 2.554 93.044212 0.471 94.028419 3.65 94.039635 3.976 94.052238 0.36 95.023689 4.346 95.048058 0.723 95.060104 1.233 96.04409 2.134 97.028114 0.764 97.039307 1.29 100.038879 0.435 105.044426 2.384 106.052116 0.56 107.049568 0.42 107.060074 14.462 108.031349 0.46 108.044083 3.77 109.039192 0.532 110.023415 2.815 110.059715 0.977 111.054962 0.311 112.041504 0.304 112.05027 10.609 112.059608 0.307 117.044518 1.022 118.052147 0.499 119.060127 5.093 120.044167 1.133 120.055206 0.549 121.039543 0.636 121.063148 0.767 122.071053 2.522 123.055046 1.577 124.038574 0.378 132.055374 0.758 133.039459 2.653 133.063309 1.181 135.018387 0.781 135.055069 25.907 136.038879 0.344 136.050354 0.438 147.055115 2.407 148.050156 0.377 149.058167 5.706 150.06604 11.98 150.080078 0.293 151.049957 1.53 160.050415 3.054 161.034363 3.153 162.050095 0.262 162.06601 11.289 162.082016 0.29 163.049973 0.324 165.065903 0.696 166.008362 0.294 172.050461 0.38 173.523422 0.27 178.024399 0.677 178.031708 0.508 178.060974 93.806 178.074493 1.84 178.089828 0.736 178.09761 0.683 190.06102 1.415 208.07135 1.033 226.082275 100.0 226.13501 0.464 226.153046 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010148085 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148085 SCANS=18361 69.044342 0.51 107.06002 0.772 110.023308 0.402 112.050179 2.961 133.039062 0.426 135.054993 4.493 147.054855 0.825 149.058029 0.773 150.065887 2.536 151.049561 0.36 160.050339 0.636 161.034103 0.658 162.065811 3.223 165.065796 0.469 178.02388 0.621 178.060806 100.0 178.074493 1.961 178.089172 0.784 178.09729 0.682 190.060898 1.199 208.071381 1.101 226.082199 21.922001 END IONS BEGIN IONS TITLE=CCMSLIB00010148086 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148086 SCANS=18362 41.038483 4.314 42.033688 3.041 52.018009 3.731 53.038342 4.151 54.033569 5.259 55.017632 2.684 56.049248 5.211 57.033234 1.533 65.038322 3.127 66.033585 1.314 67.02874 8.853 67.041321 3.301 68.012794 1.701 68.049171 4.282 69.008095 1.36 69.033142 9.014 69.04438 22.712999 70.028366 1.115 78.0336 1.739 79.02874 5.132 79.053795 1.875 80.049088 47.963001 81.033188 1.728 81.044449 2.169 82.028381 13.513 82.041122 1.032 82.064751 2.072 83.012383 15.304 84.044029 5.01 85.028183 1.081 85.039284 4.005 90.033447 1.556 92.049103 10.231 93.044212 1.889 94.028358 14.623 94.039589 15.931 94.052238 1.441 95.023651 17.413 95.048058 2.896 95.060066 4.94 96.044044 8.55 97.027977 2.866 97.039246 5.168 100.038879 1.743 105.044411 9.552 106.052116 2.244 107.060005 57.943001 108.031349 1.844 108.044014 15.105 109.039192 2.13 110.023308 11.278 110.059639 3.913 111.054962 1.247 112.041504 1.217 112.050186 42.504002 112.059608 1.23 117.044426 4.094 118.052147 2.0 119.060051 20.403 120.044098 4.537 120.054993 2.068 121.039436 2.549 121.063148 3.074 122.070969 10.103 123.05497 6.318 124.038574 1.515 132.055344 3.038 133.039429 10.4 133.063232 4.733 135.018417 3.128 135.054962 100.0 136.038879 1.378 136.050354 1.757 147.055038 3.588 148.050156 1.51 149.05809 22.862 150.065872 32.912998 150.080078 1.176 151.049957 6.006 160.050262 8.308 161.034317 9.854 162.050095 1.05 162.065887 33.905998 162.082031 1.058 165.065948 2.353 173.523422 1.081 178.060959 78.137001 190.061203 1.199 END IONS BEGIN IONS TITLE=CCMSLIB00010148087 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148087 SCANS=18363 112.050484 1.002 135.055389 0.66 150.066162 0.475 162.06601 0.715 166.008362 0.294 178.024597 0.471 178.061035 79.412003 178.090302 0.511 178.097641 0.589 190.060684 0.475 208.071152 0.861 226.082275 100.0 226.13501 0.464 226.153046 0.371 END IONS BEGIN IONS TITLE=CCMSLIB00010148088 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148088 SCANS=18364 56.049431 0.419 68.049339 0.43 69.033348 1.507 69.044533 3.495 79.05397 0.496 80.049286 3.935 82.028587 1.93 82.064789 0.322 83.012611 2.083 84.044289 1.273 85.039459 0.833 92.049446 0.85 94.028587 1.528 94.039787 1.165 95.023819 1.385 95.060242 0.387 96.044197 1.066 97.028244 0.848 97.039459 0.589 105.044464 1.014 107.049568 0.467 107.060188 9.559 108.04422 1.945 110.023537 3.114 110.05986 0.619 112.050377 10.421 117.044815 0.354 119.060287 3.044 120.044266 0.79 120.055405 0.61 121.039719 0.428 122.071175 1.989 123.055168 1.087 132.055405 0.423 133.039551 2.946 133.063492 0.673 135.018326 0.378 135.055191 28.768 147.055222 2.673 149.058289 5.908 150.066177 13.303 151.050049 1.699 160.050522 3.391 161.034454 3.502 162.066147 12.536 162.082016 0.322 163.049973 0.36 165.065918 0.773 172.050461 0.422 178.024719 0.751 178.031708 0.564 178.061081 100.0 178.090332 0.527 178.09787 0.759 190.061172 1.572 208.071518 0.791 226.08223 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010148089 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148089 SCANS=18365 41.03846 3.228 42.033695 3.199 52.017998 4.654 53.038345 4.095 54.033562 5.908 55.017632 4.214 56.049213 4.498 65.038208 3.359 67.028732 8.313 67.041367 4.286 68.049133 3.56 69.033096 9.175 69.044365 23.934 70.028404 1.925 78.033546 2.452 79.028641 5.071 80.049072 53.574001 81.033325 2.212 82.028366 19.818001 82.064674 2.283 83.012367 15.548 84.044067 4.787 85.039146 4.568 92.049126 9.685 94.028336 13.573 94.039536 15.373 95.023621 16.914 95.047737 2.098 95.060104 5.258 96.044075 8.159 97.039246 4.815 105.044365 11.113 106.052032 2.565 107.059967 61.741001 108.031425 2.003 108.043976 16.246 109.038788 2.114 110.023277 11.953 110.059593 3.66 112.050179 45.681 117.044411 6.579 118.052086 2.337 119.060028 20.07 120.043953 3.85 121.039917 1.926 121.063103 2.847 122.0709 8.261 123.054939 6.626 132.055603 2.667 133.039398 13.37 133.063187 4.704 135.018341 2.77 135.054932 100.0 147.055145 3.617 149.058044 20.954 150.065842 31.561001 151.049911 4.63 160.050201 9.345 161.034225 10.152 162.065811 32.842999 165.066193 2.194 178.060913 69.390999 END IONS BEGIN IONS TITLE=CCMSLIB00010148090 PEPMASS=226.082 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=MCE-DRUG NAME=ANCITABINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=BBDAGFIXKZCXAH-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148090 SCANS=18366 112.050591 1.163 135.055511 0.733 150.065903 0.667 162.065903 0.731 178.024643 0.555 178.061066 85.989998 178.097778 0.642 190.060745 0.606 208.070938 0.93 226.08223 100.0 226.13501 0.651 END IONS BEGIN IONS TITLE=CCMSLIB00010148091 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148091 SCANS=18367 42.033791 4.414 42.035847 0.144 43.041573 0.51 44.049431 1.015 51.022926 0.139 51.269382 0.062 53.002163 0.144 55.017807 0.17 55.054153 0.14 56.049343 1.979 57.057133 0.58 58.061203 0.192 58.06498 27.959 58.069328 0.678 58.275093 0.187 58.277988 0.192 67.017723 0.117 70.028412 0.123 70.064919 14.261 70.069153 0.28 70.071785 0.285 71.072723 0.935 72.080574 4.919 72.538864 0.159 72.543839 0.143 75.022789 0.5 79.020882 0.135 82.064934 1.193 83.029045 0.159 83.535881 0.157 84.080612 2.36 85.07592 0.263 85.088432 1.303 86.096054 0.137 89.038437 0.347 91.05407 0.185 95.049072 0.168 96.044327 0.06 97.075714 0.203 98.083862 0.237 99.091568 0.204 101.038422 0.154 102.046333 0.088 103.054077 0.239 104.049393 0.094 107.029053 0.609 108.024353 0.067 108.036873 0.223 109.044693 0.75 110.039864 0.106 113.039467 0.12 114.033783 0.054 115.054115 0.156 116.0494 0.336 117.05719 0.205 118.065125 0.061 119.049034 0.311 120.036842 0.114 121.032143 0.169 121.044739 0.177 122.039963 0.466 123.023842 0.057 123.035202 0.157 124.055641 0.078 128.049332 0.743 129.044632 0.336 129.057159 0.197 130.064972 1.36 131.028915 0.168 131.060226 0.137 132.044235 0.091 133.044662 0.362 134.039932 0.881 134.059875 0.555 135.047791 2.201 136.055634 0.488 137.050888 0.252 138.033691 0.073 140.049347 0.752 142.052429 0.139 142.065094 0.115 143.060226 0.32 143.07338 0.214 144.044205 0.522 144.055527 0.361 144.080719 0.134 145.052277 0.129 146.039948 0.238 146.059906 0.12 147.047745 0.385 148.042862 0.063 148.055573 3.927 148.075684 0.067 149.050888 0.328 149.063461 0.14 149.700729 0.065 149.708176 0.111 149.711243 0.075 149.713715 0.269 149.71611 0.366 149.719589 0.131 149.724533 0.112 150.034927 0.069 150.058701 0.327 150.071167 0.139 151.042664 0.114 151.066559 0.097 152.050446 0.873 152.074066 0.058 154.065796 0.348 155.060211 1.448 156.04422 0.124 156.067993 0.777 157.052063 0.151 157.075851 0.963 158.039856 0.592 158.059875 0.303 159.047852 0.062 159.055237 0.095 160.05545 0.242 161.050781 0.924 161.063568 0.152 162.034851 2.104 162.046051 0.418 162.058502 0.167 162.071228 0.236 163.042664 1.828 163.066467 1.314 163.079712 0.188 164.050522 2.068 165.045013 0.074 165.082321 0.257 166.052475 0.267 167.060318 0.441 168.068192 0.135 169.076035 0.517 170.08342 0.147 171.055038 0.122 171.091644 0.271 172.055679 0.139 172.075684 1.415 173.051056 0.093 173.070953 0.397 173.107529 0.203 173.519119 0.127 173.521759 0.175 173.524048 0.179 173.526794 0.157 174.058701 0.798 175.042877 0.073 175.066589 0.838 176.050644 0.98 176.074432 4.685 176.087051 0.068 176.089188 0.133 177.058456 0.966 177.082321 1.644 178.053604 0.172 178.066269 1.052 179.061401 0.482 180.045349 0.107 181.040771 0.086 183.055328 0.117 183.091797 0.226 184.063187 1.549 184.084747 0.123 185.050949 0.518 185.070908 7.488 185.107559 0.645 186.058777 0.844 187.066559 2.401 188.050598 0.854 188.073105 0.173 189.045853 0.586 189.082199 0.455 189.102249 0.167 190.053604 0.457 190.066299 2.741 190.089859 0.332 191.061386 6.21 191.07428 0.329 191.098785 0.292 192.082031 1.209 194.061172 0.089 194.071304 0.108 195.032547 0.129 195.090836 0.163 197.070969 0.242 197.107742 0.231 198.066147 0.095 198.078735 1.148 199.066483 0.067 199.086685 0.282 199.122696 0.155 200.07428 0.147 201.082123 0.1 201.102463 0.123 202.053741 0.124 202.090729 0.144 203.061508 17.684 203.072556 0.098 203.097412 0.491 204.069351 13.238 204.081116 0.141 205.060486 0.178 205.06279 0.066 205.065643 0.164 205.068115 0.099 205.077148 38.27 205.082993 0.097 205.086136 0.083 205.089218 1.725 205.113495 0.228 206.081451 0.138 206.084671 0.15 206.097794 0.324 207.092972 0.877 208.086746 0.107 210.06636 0.077 210.10228 0.115 211.086395 0.183 211.110535 0.146 212.082123 0.883 212.118378 0.536 213.102341 2.054 213.126236 0.137 214.097733 0.192 215.062103 0.124 215.098099 2.282 216.068573 0.51 217.039764 0.237 217.077393 4.161 218.085144 6.157 218.097656 0.111 219.080124 0.096 219.092957 13.228 219.105255 0.075 221.072952 0.18 222.102722 0.061 223.073761 0.067 224.081787 0.349 224.118973 0.182 225.06636 0.118 225.089218 0.065 225.101837 0.175 225.126541 1.107 226.097778 0.723 227.105957 0.837 227.118042 0.056 230.050583 0.117 231.057205 0.406 231.093216 1.132 233.053375 0.708 233.065277 0.392 233.080688 0.139 233.086716 0.101 233.090897 0.176 233.094543 0.519 233.097305 0.296 233.108597 100.0 233.119385 0.464 233.122131 0.557 233.126053 0.165 233.130234 0.084 233.133728 0.064 233.152588 0.616 233.163437 0.724 233.179962 0.267 233.193954 0.13 234.043762 0.16 235.050415 0.114 236.071747 0.165 238.097244 0.089 239.106201 0.167 239.141434 0.138 240.077347 0.181 240.113388 1.389 240.149551 0.778 241.121277 2.339 242.129028 3.037 243.057465 0.168 244.087753 0.124 245.072388 0.117 245.108597 3.92 247.124466 1.125 249.067383 0.224 254.12912 0.193 255.137115 0.294 258.088013 0.314 258.124512 0.239 259.11261 0.175 260.118988 0.22 260.151581 0.121 261.127655 0.898 262.135162 0.194 263.082886 0.26 267.100891 0.736 268.108368 0.435 268.144867 0.743 270.16037 2.619 272.08429 0.149 273.091431 0.408 273.127563 1.336 277.098724 0.261 286.093079 0.125 286.119537 0.33 288.114899 0.588 288.151184 4.045 290.068542 0.196 290.089813 0.663 290.105652 0.467 290.166595 90.530998 290.227631 0.523 290.242645 0.66 290.264343 0.226 296.139374 0.173 306.126038 0.281 314.14978 0.317 316.146332 0.911 334.061157 0.561 334.082642 0.416 334.156158 86.417 334.250183 0.552 335.159515 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010148092 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148092 SCANS=18368 42.033783 4.414 42.035847 0.144 43.041573 0.51 44.049423 1.015 55.017769 0.126 55.054153 0.14 56.049343 1.979 57.057133 0.58 58.061203 0.192 58.064976 27.959 58.069328 0.678 58.275093 0.187 58.278648 0.192 70.028412 0.123 70.064919 14.261 70.069153 0.28 70.071785 0.285 71.072723 0.935 72.080574 4.919 72.538864 0.159 72.543839 0.143 79.020882 0.135 82.064926 1.193 83.535881 0.157 84.080612 2.36 85.07592 0.263 85.088432 1.303 86.096054 0.137 97.075714 0.203 98.083862 0.237 99.091568 0.204 115.054054 0.118 116.049606 0.237 122.040291 0.144 130.064728 0.436 133.044388 0.134 134.05986 0.247 135.047745 0.39 136.055695 0.476 137.050964 0.252 140.049438 0.114 143.060165 0.32 143.07338 0.214 144.044159 0.522 144.055847 0.113 144.080719 0.134 145.052628 0.129 148.055542 0.722 149.050888 0.178 149.063416 0.14 150.058685 0.157 150.070862 0.122 154.065796 0.348 155.060104 0.127 156.067978 0.777 157.075867 0.963 158.059921 0.272 160.054977 0.185 161.050217 0.14 161.06369 0.118 162.034927 0.589 162.057861 0.126 162.071335 0.236 163.042694 0.997 163.066513 1.314 163.079712 0.188 164.050537 2.068 165.082321 0.257 167.060471 0.264 169.076477 0.207 170.08342 0.147 171.091644 0.271 172.075684 1.415 173.107529 0.203 173.519119 0.127 173.521484 0.175 173.527832 0.157 174.057343 0.124 175.06662 0.681 176.05098 0.812 176.074463 4.685 176.089188 0.133 177.05864 0.91 177.082397 1.644 178.066452 1.052 179.061646 0.482 183.091797 0.226 184.063293 1.549 184.084747 0.123 185.070999 6.846 185.107559 0.645 186.058945 0.844 187.06665 2.401 188.050797 0.854 188.073105 0.173 189.045883 0.586 189.082291 0.455 189.102249 0.167 190.066391 2.741 190.089783 0.332 191.061356 2.707 191.074982 0.329 191.098785 0.292 192.082047 1.209 195.090836 0.163 197.071106 0.242 197.107742 0.231 198.078812 1.148 199.086823 0.282 199.122696 0.155 200.074295 0.147 201.102463 0.123 202.054153 0.122 202.090729 0.144 203.061661 17.684 203.097321 0.491 204.069458 13.238 205.060486 0.178 205.077332 38.27 206.081451 0.138 206.098572 0.249 207.093033 0.877 210.102127 0.115 211.086136 0.183 211.110535 0.146 212.082214 0.883 212.118378 0.536 213.102386 2.054 213.126236 0.137 214.097733 0.192 215.062103 0.124 215.09816 2.282 216.068405 0.51 217.039764 0.237 217.07753 4.161 218.085297 6.157 219.093109 13.228 221.072952 0.18 224.118973 0.182 225.06636 0.118 225.101837 0.175 225.126541 1.107 226.0979 0.723 227.106018 0.837 230.050583 0.117 231.057205 0.406 231.093216 1.132 233.053375 0.708 233.065277 0.392 233.080688 0.139 233.108765 100.0 233.152588 0.616 233.163437 0.724 233.179962 0.267 233.193954 0.13 234.043762 0.16 235.050415 0.114 236.071747 0.165 239.106201 0.167 239.141434 0.138 240.077347 0.181 240.11348 1.389 240.149551 0.778 241.121323 2.339 242.129074 3.037 243.057465 0.168 244.087753 0.124 245.072388 0.117 245.108612 3.92 247.124512 1.125 249.067383 0.224 254.12912 0.193 255.137115 0.294 258.088013 0.314 258.124512 0.239 259.11261 0.175 260.118988 0.22 260.151581 0.121 261.127716 0.898 262.135162 0.194 263.082886 0.26 267.100891 0.736 268.108368 0.435 268.144867 0.743 270.160431 2.619 272.08429 0.149 273.091431 0.408 273.127625 1.336 277.098724 0.261 286.093079 0.125 286.119537 0.33 288.114899 0.588 288.151276 4.045 290.068542 0.196 290.089813 0.663 290.105652 0.467 290.166595 90.530998 290.227631 0.523 290.242645 0.66 290.264343 0.226 296.139374 0.173 306.126038 0.281 314.14978 0.317 316.146332 0.911 334.061157 0.561 334.082642 0.416 334.156158 86.417 334.250183 0.552 335.159515 0.183 END IONS BEGIN IONS TITLE=CCMSLIB00010148093 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148093 SCANS=18369 58.064835 5.197 79.020882 2.269 173.519119 2.137 219.092529 5.217 233.108566 38.842999 270.160675 2.235 288.151794 5.012 290.166687 100.0 334.156403 19.188999 END IONS BEGIN IONS TITLE=CCMSLIB00010148094 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148094 SCANS=18370 42.033749 9.62 42.035847 0.313 43.04155 1.112 44.049385 2.213 55.017769 0.274 55.054153 0.304 56.049305 4.312 57.057106 1.264 58.061203 0.418 58.064907 60.931 58.07011 1.478 58.278378 0.266 70.028412 0.269 70.064857 31.079 70.069153 0.61 70.071785 0.621 71.072678 2.037 72.080482 10.719 82.064865 2.6 84.08049 3.158 85.088318 1.482 86.096054 0.299 97.075714 0.441 98.083862 0.517 99.09156 0.274 115.054054 0.257 116.049606 0.518 122.040291 0.313 130.064728 0.95 133.044388 0.293 134.05986 0.539 135.047745 0.849 136.055695 1.037 137.050964 0.549 140.049438 0.249 143.060165 0.698 143.07338 0.467 144.044159 1.138 144.055847 0.247 144.080719 0.291 145.052628 0.281 148.055542 1.574 149.050888 0.388 149.063416 0.305 150.058685 0.342 150.070862 0.266 154.065796 0.758 155.060104 0.277 156.067978 1.693 157.075867 2.099 158.059921 0.592 160.054977 0.404 161.050217 0.306 161.06369 0.258 162.034927 1.284 162.057861 0.274 162.071335 0.514 163.042648 2.172 163.066498 2.863 163.079712 0.409 164.050476 4.507 165.082321 0.561 167.060471 0.576 169.076477 0.451 170.08342 0.321 171.091644 0.591 172.075668 3.083 173.107529 0.443 173.521637 0.381 173.527008 0.257 174.057343 0.27 175.06662 1.484 176.05098 1.771 176.074448 10.209 177.058716 1.982 177.082352 3.582 178.066422 2.292 179.061646 1.05 183.091797 0.493 184.063248 3.376 184.084747 0.269 185.070984 14.92 185.107574 1.406 186.058838 1.84 187.066696 5.232 188.050797 1.862 188.073105 0.376 189.045883 1.276 189.082291 0.992 190.066406 5.973 190.089783 0.724 191.061386 5.9 191.099091 0.636 192.082077 2.117 195.090836 0.356 197.071106 0.528 197.107742 0.503 198.078827 2.502 199.086838 0.615 199.122696 0.337 200.074295 0.321 201.102463 0.268 202.054153 0.265 202.090729 0.313 203.061646 38.539001 203.097321 1.071 204.069458 28.849001 205.077316 83.401001 206.081451 0.301 206.098618 0.478 207.092957 1.326 210.102127 0.251 211.086136 0.4 211.110535 0.317 212.082062 1.924 212.118332 1.169 213.102356 4.476 213.126236 0.298 214.097733 0.418 215.062103 0.271 215.098145 4.039 216.068405 1.112 217.039764 0.517 217.077484 9.069 218.085297 13.418 219.093109 22.796 221.072174 0.392 224.118973 0.397 225.06636 0.257 225.101974 0.381 225.126572 2.412 226.09787 1.575 227.106262 1.824 230.050583 0.255 231.057205 0.885 231.093216 2.467 233.053513 0.748 233.066376 0.326 233.108795 100.0 233.163086 0.716 234.043762 0.348 235.050415 0.249 236.071747 0.36 239.106201 0.365 239.141434 0.3 240.077347 0.394 240.113556 3.027 240.149445 1.694 241.121475 1.908 242.129074 2.012 243.057465 0.367 244.087753 0.271 245.072388 0.254 245.108414 4.351 247.124649 0.963 249.067383 0.488 254.129059 0.42 255.136703 0.268 258.087952 0.685 258.124207 0.522 259.11261 0.381 260.118622 0.365 260.151581 0.263 261.127716 1.181 263.082886 0.566 267.100891 1.604 268.108429 0.949 268.144836 1.242 270.160522 0.835 272.08429 0.324 273.091339 0.889 273.127686 2.888 277.098114 0.568 286.093079 0.273 286.119659 0.719 288.114807 1.186 288.151276 0.923 290.167145 1.972 306.126038 0.613 314.150421 0.568 316.145813 0.487 334.156647 6.542 END IONS BEGIN IONS TITLE=CCMSLIB00010148095 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148095 SCANS=18371 58.06506 0.728 72.080673 0.376 72.538864 0.176 72.543839 0.158 83.535881 0.174 84.080948 0.147 173.528458 0.173 219.09314 0.842 233.080688 0.153 233.108765 8.741 242.129593 0.208 270.160278 0.517 288.151184 1.32 290.068542 0.217 290.089813 0.732 290.105652 0.516 290.166534 100.0 290.227631 0.578 290.242645 0.729 290.264343 0.249 316.147278 0.199 334.061157 0.62 334.082642 0.459 334.156097 95.456001 334.250183 0.61 335.159515 0.203 END IONS BEGIN IONS TITLE=CCMSLIB00010148096 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148096 SCANS=18372 42.033871 1.779 43.041634 0.199 44.049526 0.364 56.049427 0.877 57.057201 0.215 58.06506 23.052 58.06813 0.443 58.070274 0.232 58.071831 0.203 58.275093 0.187 58.27882 0.192 70.065002 10.064 71.072838 0.353 72.080658 4.698 82.065041 0.683 84.080673 2.36 85.07592 0.263 85.088493 1.303 99.091576 0.204 163.04306 0.14 163.066635 0.164 164.050827 0.494 172.075714 0.566 173.521301 0.151 176.074539 0.375 176.089188 0.133 177.058273 0.171 177.082581 0.503 178.066635 0.173 184.063522 0.357 185.071121 1.047 185.107544 0.261 186.059326 0.231 187.066467 0.48 188.050766 0.161 189.102249 0.167 190.066299 0.412 191.061066 0.319 191.074982 0.329 191.098297 0.181 192.082031 1.209 198.07872 0.253 199.086777 0.157 203.061768 4.131 204.069489 7.874 205.060486 0.178 205.077377 15.763 206.098541 0.249 207.093079 0.877 212.082916 0.191 212.11853 0.139 213.102432 1.364 215.098175 2.282 217.077621 1.433 218.085342 1.759 219.093124 13.228 221.07399 0.134 225.101685 0.151 225.126419 0.274 226.097931 0.531 227.105621 0.535 231.093216 0.786 233.053299 0.708 233.06485 0.392 233.108749 100.0 233.152588 0.616 233.163605 0.724 233.179962 0.267 233.193954 0.13 240.113327 0.731 240.149719 0.54 241.121262 2.339 242.129044 3.037 245.108704 3.92 247.124451 1.125 254.129196 0.147 255.137283 0.294 258.088104 0.179 258.124969 0.148 260.119293 0.22 261.127716 0.898 262.135162 0.194 267.100861 0.559 268.108307 0.31 268.144867 0.743 270.160431 2.619 273.091583 0.249 273.127563 1.336 277.09964 0.175 286.119354 0.229 288.11496 0.588 288.151276 4.045 290.16684 19.954 296.139374 0.173 314.149261 0.317 316.146271 0.911 334.156372 12.215 END IONS BEGIN IONS TITLE=CCMSLIB00010148097 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148097 SCANS=18373 42.033749 9.62 42.035847 0.313 43.04155 1.112 44.049385 2.213 55.017769 0.274 55.054153 0.304 56.049305 4.312 57.057106 1.264 58.061203 0.418 58.064911 60.931 58.068417 1.297 58.07011 1.478 58.071732 0.582 58.278378 0.266 70.028412 0.269 70.064857 31.079 70.069153 0.61 70.071785 0.621 71.072678 2.037 72.08049 10.719 82.064865 2.6 84.08049 3.158 85.088318 1.482 86.096054 0.299 97.075714 0.441 98.083862 0.517 99.09156 0.274 115.054054 0.257 116.049606 0.518 122.040291 0.313 130.064728 0.95 133.044388 0.293 134.05986 0.539 135.047745 0.849 136.055695 1.037 137.050964 0.549 140.049438 0.249 143.060165 0.698 143.07338 0.467 144.044159 1.138 144.055847 0.247 144.080719 0.291 145.052628 0.281 148.055542 1.574 149.050888 0.388 149.063416 0.305 150.058685 0.342 150.070862 0.266 154.065796 0.758 155.060104 0.277 156.067978 1.693 157.075867 2.099 158.059921 0.592 160.054977 0.404 161.050217 0.306 161.06369 0.258 162.034927 1.284 162.057861 0.274 162.071335 0.514 163.042648 2.172 163.066498 2.863 163.079712 0.409 164.050476 4.507 165.082321 0.561 167.060471 0.576 169.076477 0.451 170.08342 0.321 171.091644 0.591 172.075668 3.083 173.107529 0.443 173.527008 0.257 174.057343 0.27 175.06662 1.484 176.05098 1.771 176.074448 10.209 177.058716 1.982 177.082352 3.582 178.066422 2.292 179.061646 1.05 183.091797 0.493 184.063248 3.376 184.084747 0.269 185.071014 14.92 185.107574 1.406 186.058838 1.84 187.066696 5.232 188.050797 1.862 188.073105 0.376 189.045883 1.276 189.082291 0.992 190.066406 5.973 190.089783 0.724 191.061417 5.9 191.099091 0.636 192.082077 2.117 195.090836 0.356 197.071106 0.528 197.107742 0.503 198.078827 2.502 199.086838 0.615 199.122696 0.337 200.074295 0.321 201.102463 0.268 202.054153 0.265 202.090729 0.313 203.061646 38.539001 203.097321 1.071 204.069458 28.849001 205.077316 83.401001 206.081451 0.301 206.098618 0.478 207.092957 1.326 210.102127 0.251 211.086136 0.4 211.110535 0.317 212.082062 1.924 212.118332 1.169 213.102356 4.476 213.126236 0.298 214.097733 0.418 215.062103 0.271 215.098145 4.039 216.068405 1.112 217.039764 0.517 217.077499 9.069 218.085312 13.418 219.093124 22.796 221.072174 0.392 224.118973 0.397 225.06636 0.257 225.101974 0.381 225.126572 2.412 226.09787 1.575 227.106262 1.824 230.050583 0.255 231.057205 0.885 231.093216 2.467 233.053513 0.748 233.066376 0.326 233.10881 100.0 233.163086 0.716 234.043762 0.348 235.050415 0.249 236.071747 0.36 239.106201 0.365 239.141434 0.3 240.077347 0.394 240.113556 3.027 240.149445 1.694 241.121475 1.908 242.129074 2.012 243.057465 0.367 244.087753 0.271 245.072388 0.254 245.108414 4.351 247.124649 0.963 249.067383 0.488 254.129059 0.42 255.136703 0.268 258.087952 0.685 258.124207 0.522 259.11261 0.381 260.118622 0.365 260.151581 0.263 261.127716 1.181 263.082886 0.566 267.100891 1.604 268.108429 0.949 268.144836 1.242 270.160522 0.835 272.08429 0.324 273.091339 0.889 273.127686 2.888 277.098114 0.568 286.093079 0.273 286.119659 0.719 288.114807 1.186 288.151276 0.923 290.167145 1.972 306.126038 0.613 314.150421 0.568 316.145813 0.487 334.156647 6.542 END IONS BEGIN IONS TITLE=CCMSLIB00010148098 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pefloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148098 SCANS=18374 58.06506 0.728 72.080673 0.376 72.538864 0.176 72.543839 0.158 83.535881 0.174 84.080948 0.147 173.528183 0.173 219.09314 0.842 233.080688 0.153 233.108765 8.741 242.129593 0.208 270.160278 0.517 288.151184 1.32 290.068542 0.217 290.089813 0.732 290.105652 0.516 290.166534 100.0 290.227631 0.578 290.242645 0.729 290.264343 0.249 316.147278 0.199 334.061157 0.62 334.082642 0.459 334.156097 95.456001 334.250183 0.61 335.159515 0.203 END IONS BEGIN IONS TITLE=CCMSLIB00010148099 PEPMASS=338.146 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=MCE-DRUG NAME=Tecadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1 INCHIAUX=OESBDSFYJMDRJY-BAYCTPFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148099 SCANS=18375 40.018238 0.137 41.038658 2.268 42.033894 0.175 43.01791 0.3 43.029114 0.128 43.054298 1.52 44.049553 0.047 45.033524 0.254 45.044773 0.047 51.525578 0.266 52.018181 0.091 53.00227 0.047 53.038628 0.552 54.010067 0.041 54.033844 0.167 55.017849 0.841 55.029083 1.195 55.041683 0.041 56.049576 0.034 57.033485 1.192 58.065166 0.061 59.049118 0.072 61.028366 0.197 64.018143 0.18 65.013382 0.862 67.02903 2.176 69.033447 0.391 70.065109 0.796 71.012733 0.345 71.049095 7.117 71.051369 0.1 73.028389 0.352 77.013374 0.2 79.029022 0.374 81.044693 0.218 82.039925 0.508 85.028358 0.39 86.05999 0.036 91.028992 0.064 92.024261 3.726 92.026802 0.037 93.032074 0.124 94.039932 1.185 96.044388 0.034 97.02845 0.128 105.044693 0.096 106.039925 0.359 107.060402 0.045 108.042984 0.068 108.055573 0.343 109.050835 0.79 111.066444 0.056 112.050484 0.172 115.038956 0.214 118.039902 0.224 119.035179 5.955 119.037308 0.059 119.040192 0.05 119.047699 0.042 120.042969 0.866 121.050804 1.095 123.066399 0.043 124.050491 0.176 132.055557 0.075 133.050568 0.324 134.034851 0.061 134.058624 0.086 134.071411 0.049 135.053925 0.208 135.066498 2.295 136.037613 0.068 136.050598 0.081 136.054459 0.108 136.061722 33.374001 136.06427 0.346 136.067169 0.291 136.070343 0.11 136.073013 0.032 136.086609 0.08 137.045731 4.062 137.048233 0.035 138.029816 0.104 144.055557 0.092 145.050827 0.115 146.046082 0.073 146.058609 0.155 147.066437 0.259 148.061737 0.739 148.074295 0.077 149.069534 0.78 149.082336 0.058 149.704971 0.042 149.711395 0.069 149.71524 0.126 149.71965 0.079 149.727631 0.046 149.72966 0.044 151.061417 0.349 158.05864 0.044 159.053833 0.041 159.066498 0.389 160.053909 0.038 160.061752 6.563 160.064667 0.039 161.045792 1.962 161.069519 0.088 161.082184 0.119 162.077332 0.105 171.066742 0.309 172.061829 0.187 173.069656 1.019 173.522583 0.087 173.526443 0.088 173.530701 0.078 174.077484 0.916 175.085281 0.072 176.093231 1.972 178.063156 0.046 178.072418 6.981 178.076172 0.095 178.081543 0.041 186.077271 0.04 188.093201 4.342 206.046021 0.069 206.05809 0.275 206.067215 0.204 206.079086 0.036 206.085571 0.106 206.088913 0.342 206.092361 0.456 206.094711 0.662 206.103745 100.0 206.112961 0.181 206.115433 0.761 206.118683 0.145 206.121674 0.14 206.125275 0.082 206.127655 0.049 206.139008 0.336 206.149796 0.378 206.162552 0.146 207.10733 0.034 338.145905 6.719 END IONS BEGIN IONS TITLE=CCMSLIB00010148100 PEPMASS=338.146 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=MCE-DRUG NAME=Tecadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1 INCHIAUX=OESBDSFYJMDRJY-BAYCTPFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148100 SCANS=18376 41.038654 0.724 43.017906 0.575 43.054306 0.672 45.033524 0.485 51.524319 0.208 51.52726 0.197 55.017857 1.609 57.033485 2.283 59.049118 0.138 61.028366 0.376 69.033447 0.749 71.012733 0.661 71.04911 3.868 73.028389 0.673 85.028358 0.746 97.02845 0.245 115.038956 0.409 119.035347 0.355 121.050774 0.191 133.049484 0.343 135.066635 0.979 136.037613 0.131 136.061829 19.785 136.086609 0.152 137.045715 0.237 148.061966 0.2 151.061569 0.134 159.066574 0.261 160.062012 1.821 161.046036 0.644 171.067215 0.231 173.069839 0.261 173.526382 0.169 173.530701 0.149 176.093414 1.42 178.072647 3.99 188.093384 3.074 206.046021 0.132 206.05809 0.527 206.067215 0.391 206.103775 100.0 206.139008 0.643 206.149796 0.723 206.162552 0.28 338.145905 12.862 END IONS BEGIN IONS TITLE=CCMSLIB00010148101 PEPMASS=338.146 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=MCE-DRUG NAME=Tecadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1 INCHIAUX=OESBDSFYJMDRJY-BAYCTPFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148101 SCANS=18377 41.038654 1.323 43.017902 1.05 43.054306 1.228 45.033524 0.887 51.524349 0.241 55.017864 2.941 57.033489 4.172 59.049118 0.252 61.028366 0.688 69.03344 1.368 71.012733 1.209 71.04911 7.069 73.028381 1.23 85.028389 1.363 97.028503 0.448 115.038811 0.227 119.035347 0.648 121.050774 0.349 135.066635 1.789 136.037613 0.24 136.061829 36.157001 136.086609 0.279 137.045715 0.433 148.061966 0.365 151.061569 0.245 159.066574 0.477 160.062012 3.328 161.046036 1.178 171.067215 0.423 173.069839 0.478 173.526382 0.309 176.093414 2.595 178.072647 7.292 188.093384 5.618 206.046021 0.241 206.058365 0.721 206.103958 100.0 206.150085 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010148102 PEPMASS=338.146 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=MCE-DRUG NAME=Tecadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1 INCHIAUX=OESBDSFYJMDRJY-BAYCTPFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148102 SCANS=18378 43.017918 0.146 51.524242 0.208 51.527287 0.197 55.017807 0.198 57.033466 0.572 69.033516 0.133 73.028412 0.319 85.028313 0.404 97.028374 0.17 115.038971 0.409 133.049484 0.343 136.0616 0.353 206.057739 0.527 206.067215 0.391 206.103653 100.0 206.139008 0.643 206.149521 0.723 206.162552 0.28 338.145721 3.468 END IONS BEGIN IONS TITLE=CCMSLIB00010148103 PEPMASS=338.146 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=MCE-DRUG NAME=Tecadenoson [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1 INCHIAUX=OESBDSFYJMDRJY-BAYCTPFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148103 SCANS=18379 51.52441 0.242 51.527218 0.23 115.039055 0.241 133.049469 0.278 173.530701 0.268 206.058304 0.684 206.103821 100.0 206.139023 0.347 206.150024 0.732 338.145935 23.167 END IONS BEGIN IONS TITLE=CCMSLIB00010148104 PEPMASS=508.212 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=MCE-DRUG NAME=Olodanrigan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 INCHIAUX=GHBCIXGRCZIPNQ-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148104 SCANS=18380 65.038437 3.419 91.046844 0.304 91.054085 100.0 91.060242 1.17 91.064354 1.426 91.067184 0.884 91.071365 0.402 106.065033 0.602 118.065025 3.984 141.070038 0.352 144.044418 3.71 146.060104 3.959 147.067795 0.851 149.059631 0.64 152.062134 10.199 161.047104 1.137 161.06012 0.355 162.054962 1.05 163.076172 0.303 165.070053 12.894 166.077896 5.49 167.052185 0.616 167.085709 92.698997 167.118652 0.661 169.064758 0.558 173.527557 0.457 173.532013 0.291 176.070938 18.854 177.078812 6.558 178.08638 33.029999 179.085785 8.851 190.086151 0.307 191.085312 0.315 205.051483 0.382 208.088364 0.527 209.096466 0.559 212.10701 0.293 219.081467 0.492 220.088959 0.849 222.076355 6.369 224.084595 0.683 224.091949 32.863998 236.084167 0.486 237.091812 0.387 239.107391 1.449 251.106842 1.108 257.13269 8.935 268.100372 0.306 268.133575 13.367 268.168243 0.3 312.124146 0.521 314.138977 45.056999 372.159119 1.305 400.153656 0.817 462.203064 0.289 508.210968 1.403 END IONS BEGIN IONS TITLE=CCMSLIB00010148105 PEPMASS=508.212 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=MCE-DRUG NAME=Olodanrigan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 INCHIAUX=GHBCIXGRCZIPNQ-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148105 SCANS=18381 65.038437 3.419 91.046844 0.304 91.054062 100.0 91.060242 1.17 91.064354 1.426 91.067184 0.884 91.071365 0.402 106.065033 0.602 118.065025 3.984 141.070038 0.352 144.044418 3.71 146.060104 3.959 147.067795 0.851 149.059631 0.64 152.062134 10.199 161.047104 1.137 161.06012 0.355 162.054962 1.05 163.076172 0.303 165.070053 12.894 166.077896 5.49 167.052185 0.616 167.085724 92.698997 167.118652 0.661 169.064758 0.558 173.527557 0.457 176.070923 18.854 177.078812 6.558 178.086441 15.958 179.085938 6.509 190.086151 0.307 191.085312 0.315 205.051483 0.382 208.088364 0.527 209.096466 0.559 219.081467 0.492 220.088959 0.849 222.076569 1.73 224.084595 0.683 236.084167 0.486 237.091705 0.387 239.107559 1.449 251.106857 1.108 257.133301 1.252 268.134338 2.213 END IONS BEGIN IONS TITLE=CCMSLIB00010148106 PEPMASS=508.212 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=MCE-DRUG NAME=Olodanrigan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 INCHIAUX=GHBCIXGRCZIPNQ-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148106 SCANS=18382 91.054192 36.994999 167.085678 54.539001 173.532013 0.646 176.071976 0.685 178.086349 73.306999 179.085678 19.643999 212.10701 0.651 222.076309 14.136 224.091949 72.940002 237.091934 0.833 239.106888 1.101 251.106796 1.496 257.132599 19.83 268.100372 0.679 268.133453 29.666 268.168243 0.666 312.124146 1.157 314.138977 100.0 372.159119 2.896 400.153656 1.813 462.203064 0.641 508.210968 3.113 END IONS BEGIN IONS TITLE=CCMSLIB00010148107 PEPMASS=508.212 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=MCE-DRUG NAME=Olodanrigan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 INCHIAUX=GHBCIXGRCZIPNQ-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148107 SCANS=18383 91.054207 26.815001 167.085693 45.028 173.532013 0.646 178.086349 61.856998 179.085709 15.134 222.076355 12.05 224.091965 66.285004 237.091705 0.833 239.107208 0.968 251.107254 0.932 257.132629 18.641001 268.133453 28.665001 312.124451 1.104 314.138977 100.0 372.158997 2.608 400.153564 1.392 508.210907 3.024 END IONS BEGIN IONS TITLE=CCMSLIB00010148108 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148108 SCANS=18384 42.033878 0.173 43.017784 0.421 44.049522 0.101 44.68261 0.439 44.685078 0.415 56.049397 1.641 57.04454 0.36 57.057114 0.235 58.065056 0.315 59.049103 0.59 60.695942 0.257 60.699875 0.254 63.022923 0.069 66.046173 0.369 68.049294 0.419 68.521759 0.189 68.526428 0.23 69.044746 0.118 70.065002 0.441 71.023857 0.181 71.060226 0.174 72.044258 0.142 82.064995 0.363 83.060249 2.74 84.044281 0.403 84.068031 7.118 84.080582 0.684 85.075912 0.344 86.059814 1.185 88.075478 0.923 89.038368 0.344 90.033722 0.202 90.046196 2.093 91.054184 0.198 92.04937 0.07 94.064896 0.222 95.049049 0.163 97.076019 0.151 99.055115 0.196 99.091492 1.104 100.062752 0.187 101.070755 2.789 102.07856 4.934 102.091263 0.097 103.054062 0.068 103.086349 0.595 104.049362 0.214 111.022873 0.128 111.091507 2.526 112.099121 0.211 113.107178 1.215 114.091164 0.343 115.054146 0.173 116.04937 0.098 117.04464 0.814 117.057304 0.074 122.01506 0.09 122.036201 0.253 127.050041 4.582 128.049469 0.125 128.057816 0.981 128.061966 0.558 129.065506 0.62 130.065094 0.161 132.044312 0.327 141.069794 0.104 143.117599 26.131001 143.128418 0.411 143.137833 0.282 145.039581 1.225 145.133331 8.857 149.683578 0.091 149.691162 0.088 149.703445 0.294 149.708618 0.169 149.711319 0.473 149.715576 0.569 149.718445 0.528 149.722 0.198 149.724075 0.076 149.726227 0.319 149.728607 0.118 149.734589 0.079 149.746475 0.113 150.046341 0.133 152.061951 0.185 165.069931 0.493 166.065063 0.075 169.065155 0.071 173.516632 0.184 173.521683 0.285 173.524292 0.663 173.528412 0.248 176.062057 0.133 177.057388 0.1 178.065216 0.09 178.077774 0.096 189.069916 1.773 190.06514 0.275 190.077682 0.706 191.072952 0.4 191.085541 0.794 192.08078 0.118 193.064819 0.083 200.062134 0.939 201.057449 0.082 201.070007 0.744 202.065231 0.177 202.077972 0.775 203.072983 0.816 204.080826 0.088 205.064804 0.073 205.076309 0.088 214.065292 0.279 215.073196 0.247 216.06842 0.103 216.080978 2.3 217.076324 0.074 217.088745 6.782 218.072693 0.128 218.08403 0.212 218.096634 0.631 219.080811 0.773 219.091797 0.184 220.075836 0.147 227.073151 0.243 228.06868 0.099 228.080643 0.245 229.076141 0.306 230.072021 0.105 230.084015 0.073 231.079346 0.073 233.070709 0.07 244.086365 0.206 245.083603 0.697 245.087646 0.319 245.094864 0.143 246.079346 0.071 246.091415 1.152 246.102875 0.081 247.086563 0.171 257.070892 0.085 259.074158 0.117 272.081085 0.508 273.090485 4.228 274.007385 0.252 274.02887 0.76 274.079895 0.132 274.083923 0.067 274.0979 100.0 274.115021 0.098 274.151398 0.202 274.165344 0.161 274.168823 0.636 275.103455 0.385 276.113525 0.66 300.045654 0.181 300.077576 18.193001 301.053223 0.273 301.085419 20.056999 302.092651 0.492 315.087952 0.45 317.103333 0.415 402.093597 0.146 402.156006 23.540001 418.223694 5.903 418.289124 0.142 444.202667 1.576 546.281128 13.355 546.357544 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010148109 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148109 SCANS=18385 43.017784 0.421 44.68261 0.439 44.685078 0.415 56.049328 1.641 57.04454 0.36 57.057114 0.235 58.06501 0.315 59.048981 0.158 60.695942 0.257 60.699875 0.254 66.046173 0.369 68.049194 0.419 68.521759 0.189 68.526428 0.23 70.064934 0.42 71.023857 0.181 71.060226 0.174 72.044258 0.142 82.064903 0.246 83.06015 1.977 84.044266 0.403 84.067947 7.118 84.080406 0.458 85.07589 0.344 86.059799 1.185 88.075439 0.923 89.038246 0.344 90.046188 2.093 94.064842 0.222 97.076019 0.151 99.055115 0.196 99.091492 1.104 100.062752 0.187 101.07074 2.789 102.078537 4.934 103.086349 0.595 111.091446 2.526 112.099121 0.211 113.107109 1.215 114.091057 0.343 122.036201 0.253 127.050026 4.582 128.05777 0.981 129.065506 0.62 143.117554 26.131001 143.128418 0.411 143.137833 0.282 145.039703 0.201 145.133286 8.857 173.516632 0.184 173.524353 0.318 173.528976 0.248 191.085724 0.308 201.070236 0.436 202.078506 0.37 216.081467 0.261 217.089111 1.114 218.096893 0.321 219.081345 0.342 228.080399 0.221 244.08548 0.148 245.087646 0.319 246.091385 0.784 272.080872 0.508 273.090546 4.228 274.007385 0.252 274.02887 0.76 274.097992 100.0 274.151398 0.202 274.165344 0.161 274.168823 0.636 275.103455 0.385 276.113647 0.66 300.045654 0.181 300.077637 18.193001 301.053223 0.273 301.085449 20.056999 302.092712 0.492 315.087952 0.45 317.103455 0.415 402.093597 0.146 402.156036 23.540001 418.223724 5.903 418.289124 0.142 444.202667 1.576 546.281128 13.355 546.357544 0.163 END IONS BEGIN IONS TITLE=CCMSLIB00010148110 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148110 SCANS=18386 43.017784 0.421 56.049328 1.641 57.04454 0.36 57.057114 0.235 58.06501 0.315 59.048981 0.158 66.046173 0.369 68.049194 0.419 68.521759 0.189 68.526428 0.23 70.064934 0.42 71.023857 0.181 71.060226 0.174 72.044258 0.142 82.064903 0.246 83.060158 1.977 84.044327 0.403 84.067947 7.118 84.080406 0.458 85.075836 0.344 86.059837 1.185 88.075455 0.923 89.038246 0.344 90.046188 2.093 94.064842 0.222 97.076019 0.151 99.055115 0.196 99.091484 1.104 100.062752 0.187 101.070747 2.789 102.078568 4.934 103.086662 0.194 111.091522 2.526 113.107208 1.215 114.091057 0.343 122.036201 0.253 127.05011 4.582 128.057816 0.981 143.117798 2.815 145.039703 0.201 145.133545 2.92 173.517136 0.184 173.524109 0.318 191.085724 0.308 201.070236 0.436 202.078506 0.37 216.081467 0.261 217.089111 1.114 218.096893 0.321 219.081345 0.342 228.080399 0.221 244.08548 0.148 245.087646 0.319 246.091385 0.784 272.080872 0.508 273.090546 4.228 274.007385 0.252 274.02887 0.76 274.098145 100.0 274.168823 0.636 275.103455 0.385 276.114014 0.564 300.045654 0.181 300.077789 18.193001 301.053223 0.273 301.085541 20.056999 302.092407 0.492 315.087952 0.45 317.104095 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010148111 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148111 SCANS=18387 44.682587 1.419 44.685101 1.343 56.049332 0.94 83.06012 0.901 84.044144 0.693 84.067924 4.907 85.075951 0.98 86.059731 1.837 88.075378 0.661 99.091522 0.768 101.070686 1.788 102.078476 8.39 103.086296 1.924 111.091354 5.897 112.099121 0.681 113.106895 1.922 114.091057 0.503 127.049873 8.5 128.057632 1.074 129.065521 2.005 143.117538 84.538002 143.128418 1.329 143.137833 0.911 145.13324 28.652 173.516098 0.571 173.524063 0.997 274.097534 100.0 274.151398 0.652 274.165344 0.522 276.113342 2.135 300.076782 9.816 301.084656 5.781 302.093414 0.69 317.103241 1.343 402.156067 76.154999 418.223755 19.096001 444.202881 5.099 546.281311 7.937 END IONS BEGIN IONS TITLE=CCMSLIB00010148112 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148112 SCANS=18388 44.682671 1.112 44.685005 1.054 60.695942 1.923 60.699875 1.901 84.06813 1.331 102.07859 1.145 103.086189 1.336 111.091377 1.418 129.065475 1.607 143.117508 72.990997 145.133148 22.208 173.524887 2.339 173.528976 1.855 274.097565 15.799 300.07785 1.32 402.093597 1.093 402.156036 53.651001 418.223694 31.566999 418.289124 1.061 444.202332 6.867 546.281128 100.0 546.357544 1.218 END IONS BEGIN IONS TITLE=CCMSLIB00010148113 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148113 SCANS=18389 43.017784 0.421 56.049328 1.641 57.04454 0.36 57.057114 0.235 58.06501 0.315 59.048981 0.158 66.046173 0.369 68.049194 0.419 68.521759 0.189 68.526428 0.23 70.064934 0.42 71.023857 0.181 71.060226 0.174 72.044258 0.142 82.064903 0.246 83.060158 1.977 84.044327 0.403 84.067955 7.118 84.080406 0.458 85.075836 0.344 86.059837 1.185 88.075455 0.923 89.038246 0.344 90.046188 2.093 94.064842 0.222 97.076019 0.151 99.055115 0.196 99.091484 1.104 100.062752 0.187 101.070763 2.789 102.078583 4.934 103.086662 0.194 111.091522 2.526 113.107208 1.215 114.091057 0.343 122.036201 0.253 127.05011 4.582 128.057816 0.981 143.117828 2.815 145.039703 0.201 145.133545 2.92 173.517136 0.184 191.085724 0.308 201.070236 0.436 202.078506 0.37 216.081467 0.261 217.089111 1.114 218.096893 0.321 219.081345 0.342 228.080399 0.221 244.08548 0.148 245.087646 0.319 246.091385 0.784 272.080872 0.508 273.090576 4.228 274.007385 0.252 274.02887 0.76 274.098175 100.0 274.168823 0.636 275.103455 0.385 276.114014 0.564 300.045654 0.181 300.07782 18.193001 301.053223 0.273 301.085571 20.056999 302.092407 0.492 315.087952 0.45 317.104095 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010148114 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148114 SCANS=18390 44.682587 1.419 44.685101 1.343 56.049332 0.94 83.06012 0.901 84.044144 0.693 84.067924 4.907 85.075951 0.98 86.059731 1.837 88.075378 0.661 99.091522 0.768 101.070686 1.788 102.078461 8.39 103.086296 1.924 111.091354 5.897 112.099121 0.681 113.106895 1.922 114.091057 0.503 127.049896 8.5 128.057632 1.074 129.065521 2.005 143.117554 84.538002 143.128418 1.329 143.137833 0.911 145.133255 28.652 173.516098 0.571 274.097534 100.0 274.151398 0.652 274.165344 0.522 276.113342 2.135 300.076813 9.816 301.084656 5.781 302.093414 0.69 317.103241 1.343 402.156036 76.154999 418.223785 19.096001 444.202881 5.099 546.281128 7.937 END IONS BEGIN IONS TITLE=CCMSLIB00010148115 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148115 SCANS=18391 44.682671 1.112 44.685005 1.054 60.695942 1.923 60.699875 1.901 84.06813 1.331 102.07859 1.145 103.086189 1.336 111.091377 1.418 129.065475 1.607 143.117493 72.990997 145.133133 22.208 173.528976 1.855 274.097565 15.799 300.07785 1.32 402.093597 1.093 402.155945 53.651001 418.223602 31.566999 418.289124 1.061 444.202332 6.867 546.280884 100.0 546.357544 1.218 END IONS BEGIN IONS TITLE=CCMSLIB00010148116 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148116 SCANS=18392 43.017925 0.176 50.015202 0.232 50.516529 0.168 51.022984 2.195 53.002247 0.522 53.038624 9.764 54.033871 0.786 57.013508 0.815 57.515213 0.196 62.017185 0.163 63.022915 0.369 64.03083 0.14 65.038574 10.289 67.017853 0.173 71.029182 0.145 74.015091 0.343 75.022919 3.177 76.018196 0.127 76.030754 0.197 77.002151 0.237 77.038544 3.97 78.033813 5.818 79.041695 0.161 80.049446 0.449 81.013458 0.774 81.033463 0.193 83.029129 1.157 86.015129 0.096 87.022865 0.429 88.018166 0.212 89.038567 0.314 91.017906 0.103 91.041656 0.402 91.054207 0.619 92.025742 0.154 92.049446 6.489 93.013496 0.117 93.033524 0.38 94.021378 0.235 95.012688 0.192 95.029182 1.018 95.049095 3.699 96.036957 2.959 96.044357 2.54 97.044579 0.099 98.015099 0.453 99.022896 3.384 100.018135 1.276 100.030746 0.328 101.038589 0.815 102.046394 0.226 103.05423 0.461 105.013474 0.256 105.044708 0.658 106.028709 0.329 107.029137 1.416 108.024361 0.215 108.036942 0.123 108.044426 0.221 109.0448 3.375 109.052208 0.157 110.040131 0.272 110.060013 3.752 111.023056 0.147 113.037331 0.071 113.039711 5.322 114.033737 0.105 115.054245 0.898 116.049561 0.139 117.069878 0.614 119.029205 0.295 119.036621 0.157 119.049149 1.249 120.036957 6.66 121.044769 1.485 122.040031 6.325 123.024048 1.472 123.035271 4.206 124.039284 1.843 125.038574 4.379 126.033844 0.773 126.046371 5.991 126.054955 0.134 127.054222 5.637 128.049454 0.714 128.062073 0.304 129.044724 1.024 131.029144 2.43 132.024384 0.314 132.037048 0.398 133.041672 0.093 133.0448 19.65 133.047302 0.155 133.050674 0.13 134.040054 3.427 134.052612 1.153 135.047882 1.639 135.060379 0.108 136.039383 0.184 136.055695 7.834 137.038605 0.66 138.033829 0.133 139.018997 0.426 139.054276 0.187 141.05722 0.149 142.065125 0.111 143.049149 0.969 144.036957 0.633 144.044418 0.511 145.044846 2.099 145.05806 0.117 145.061432 0.095 145.064789 16.061001 145.071548 0.103 146.040085 3.906 146.045807 0.386 146.052612 55.280998 146.059692 0.711 147.024155 0.115 147.035278 0.284 147.047928 0.53 147.053528 0.333 147.060425 67.82 147.063354 0.334 147.067017 0.529 148.019287 0.111 148.055695 2.744 148.068222 0.142 149.039795 0.094 149.690994 0.096 149.701401 0.214 149.704742 0.233 149.708313 0.4 149.711365 0.259 149.713333 0.588 149.715988 0.946 149.719177 0.472 149.723221 0.297 149.726349 0.351 149.73056 0.127 150.035049 0.167 151.041748 0.152 152.049927 0.884 153.044754 0.541 153.057312 1.265 154.039993 0.959 154.049805 0.196 154.065094 7.028 155.029144 0.244 155.060349 8.588 156.036926 0.252 157.044815 6.237 158.040085 4.613 158.052673 0.114 159.047928 2.17 159.056686 0.097 159.060455 3.625 160.031967 0.103 160.05571 0.278 161.039795 0.147 161.063736 0.149 162.034943 0.273 162.07135 0.766 163.05545 1.214 164.050461 0.791 170.060165 0.25 171.047989 0.241 172.055801 9.794 173.039932 0.2 173.051117 1.275 173.063675 2.158 173.517014 0.302 173.519363 0.397 173.523102 0.571 173.525436 0.42 173.526962 0.222 173.528625 0.369 173.533463 0.226 174.071457 20.716999 174.074905 0.256 174.080185 0.112 175.055542 1.064 178.066406 0.433 182.060181 1.208 184.055817 2.218 185.06366 2.718 185.082214 0.697 186.03511 0.487 186.066574 0.329 186.07132 0.22 187.042892 2.988 187.055466 0.141 188.050812 0.153 189.034744 0.131 198.05365 0.849 200.050705 4.112 201.058533 10.421 202.052063 0.181 202.055252 0.552 202.057419 0.444 202.062271 0.465 202.06633 78.617996 202.07518 0.376 202.077438 0.512 202.080551 0.181 202.083618 0.119 203.050308 0.292 203.069672 0.134 204.0457 0.881 210.055145 0.173 213.07753 0.954 214.030212 0.255 215.037949 0.187 229.053589 0.457 230.008163 0.301 230.036423 0.103 230.039978 0.097 230.043991 0.203 230.047775 0.604 230.050751 0.376 230.056061 0.448 230.061325 100.0 230.068741 0.353 230.071976 0.631 230.074814 0.767 230.078705 0.299 230.082397 0.18 230.094116 0.096 230.115982 0.349 231.064758 0.128 232.040665 0.137 248.012115 0.252 248.052216 0.208 248.056595 0.563 248.059784 0.466 248.065811 1.101 248.071762 74.477997 248.083755 0.286 248.086945 0.375 248.091171 0.167 248.13269 0.387 250.076111 0.17 321.082581 0.318 535.168518 0.274 553.180054 2.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148117 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148117 SCANS=18393 124.039474 0.479 133.044937 1.114 136.055801 1.256 145.064911 0.891 146.0522 0.464 147.06041 4.764 154.064896 0.882 159.060471 1.706 162.071075 0.459 173.517014 0.619 173.519363 0.812 173.522385 0.886 173.528992 0.754 173.533463 0.464 174.071548 4.975 175.055954 0.479 182.060287 0.507 185.063919 0.461 185.082214 1.426 186.066574 0.673 198.05365 1.738 201.058548 0.938 202.066391 11.022 213.07753 1.953 230.008163 0.615 230.061371 95.551003 230.115982 0.715 248.012115 0.516 248.071823 100.0 248.13269 0.792 321.082581 0.652 535.168457 0.561 553.180054 4.619 END IONS BEGIN IONS TITLE=CCMSLIB00010148118 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148118 SCANS=18394 124.039474 0.753 133.044937 1.75 136.055801 1.973 145.064911 1.399 146.0522 0.729 147.06041 7.483 154.064896 1.385 159.060471 2.68 162.071075 0.721 173.528992 1.185 173.533463 0.728 174.071548 7.815 175.055954 0.752 182.060287 0.796 185.063919 0.723 185.082214 2.239 186.066574 1.057 198.05365 2.729 201.058548 1.473 202.066391 17.313 213.07753 3.068 230.061401 94.911003 248.071869 100.0 321.082581 1.024 END IONS BEGIN IONS TITLE=CCMSLIB00010148119 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148119 SCANS=18395 173.516846 0.648 173.521713 0.894 230.008163 0.644 230.061386 100.0 230.115982 0.748 248.012177 0.526 248.071915 80.332001 535.168457 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010148120 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148120 SCANS=18396 173.517181 0.617 173.519363 0.812 173.523041 0.886 230.061264 28.931 248.01207 0.516 248.071716 100.0 248.13269 0.792 553.180054 4.619 END IONS BEGIN IONS TITLE=CCMSLIB00010148121 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148121 SCANS=18397 124.039474 0.753 133.044785 1.75 136.05574 1.973 145.064911 1.399 146.0522 0.729 147.060333 7.483 154.064896 1.385 159.060349 2.68 162.071075 0.721 173.533463 0.728 174.071426 7.815 175.055954 0.752 182.060287 0.796 185.063919 0.723 185.082413 2.239 186.066574 1.057 198.053497 2.729 201.058548 1.473 202.066315 17.313 213.077454 3.068 230.061356 94.911003 248.071762 100.0 321.082581 1.024 END IONS BEGIN IONS TITLE=CCMSLIB00010148122 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148122 SCANS=18398 173.516846 0.648 230.008163 0.644 230.061371 100.0 230.115982 0.748 248.012177 0.526 248.071869 80.332001 535.168457 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010148123 PEPMASS=553.179 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=MCE-DRUG NAME=Merestinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3cc4c(cc3-c3c[nH]nc3)n(C)nc4)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148123 SCANS=18399 173.519363 0.812 230.061264 28.931 248.01207 0.516 248.071671 100.0 248.13269 0.792 553.17981 4.619 END IONS BEGIN IONS TITLE=CCMSLIB00010148124 PEPMASS=402.145 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=MCE-DRUG NAME=Zamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1 INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1 INCHIAUX=ZSSLCFLHEFXANG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148124 SCANS=18400 41.038647 0.199 50.015186 0.161 51.022972 1.184 53.002178 0.043 53.03862 0.016 54.010017 0.059 55.017879 0.036 56.049431 0.107 57.057259 0.059 59.990177 0.02 62.015083 0.166 63.022919 1.318 65.038551 12.386 65.041069 0.051 65.043465 0.018 71.990128 0.02 75.02285 0.117 82.064911 0.05 88.021278 0.061 89.038872 0.076 90.046509 0.088 91.0019 0.033 91.041428 0.024 91.045311 0.028 91.048195 0.062 91.050758 0.055 91.054085 100.0 91.056793 0.53 91.060158 1.234 91.064362 1.476 91.067177 0.867 91.07132 0.412 91.075096 0.19 91.078636 0.125 91.082489 0.077 91.094185 0.031 91.109726 0.032 92.057411 0.336 98.006126 0.032 101.038429 0.016 104.049118 0.061 105.044449 0.04 105.053078 0.052 113.016693 0.068 113.039726 0.015 114.02462 0.077 115.032425 0.94 115.035011 0.014 118.065247 0.099 119.049072 0.107 119.068886 0.046 119.997284 0.034 120.06015 0.421 120.080589 84.750999 120.088989 1.422 120.096207 0.88 120.100731 0.739 120.106735 0.328 120.112289 0.151 120.118301 0.092 120.124062 0.063 120.129501 0.041 121.044769 0.396 121.084007 0.195 123.035164 0.015 127.032669 0.077 127.035088 0.014 129.044678 0.148 139.032654 0.056 140.040268 0.135 141.051025 0.641 143.030441 0.049 144.068497 0.038 145.075882 0.303 146.079361 0.234 149.039871 0.115 149.6931 0.014 149.696228 0.014 149.699219 0.015 149.702225 0.021 149.705536 0.028 149.708771 0.038 149.711945 0.044 149.715439 0.069 149.718094 0.057 149.722046 0.044 149.725327 0.033 149.7285 0.023 149.731659 0.016 149.734802 0.014 163.08696 0.053 164.089584 0.041 169.046112 0.385 170.070847 0.036 171.078476 0.066 172.082504 0.052 173.521561 0.049 173.524551 0.048 186.102844 0.464 187.099991 0.014 187.10614 0.539 283.072235 2.131 334.595337 0.045 334.648132 0.062 343.162933 0.045 402.146301 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010148125 PEPMASS=402.145 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=MCE-DRUG NAME=Zamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1 INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1 INCHIAUX=ZSSLCFLHEFXANG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148125 SCANS=18401 50.01548 0.041 51.023277 0.057 53.002132 0.043 56.049389 0.107 57.057152 0.034 63.023056 0.072 65.038506 0.926 82.064819 0.05 88.021179 0.061 89.039276 0.076 90.046577 0.088 91.0019 0.033 91.046944 0.061 91.054016 100.0 91.06015 1.234 91.064384 1.476 91.067162 0.867 91.07132 0.412 91.075096 0.19 91.078636 0.125 91.082489 0.077 91.094185 0.031 91.109726 0.032 92.057404 0.336 98.006439 0.032 104.049118 0.061 105.044449 0.04 105.053078 0.052 113.01667 0.068 114.02462 0.077 115.032455 0.94 118.0653 0.099 119.068886 0.046 119.997284 0.034 120.06015 0.421 120.080589 84.750999 120.088989 1.422 120.096207 0.88 120.100731 0.739 120.106735 0.328 120.112289 0.151 120.118301 0.092 120.124062 0.063 120.129501 0.041 121.044838 0.36 121.084007 0.195 127.032768 0.077 129.045059 0.04 139.032791 0.056 140.040253 0.135 141.051102 0.641 143.030548 0.049 144.068497 0.038 145.075882 0.303 146.079361 0.234 149.039948 0.115 163.08696 0.053 164.089584 0.041 169.046219 0.385 170.070435 0.036 171.078476 0.066 172.082504 0.052 173.52121 0.049 186.102936 0.464 187.106216 0.539 283.072235 2.131 334.595337 0.045 334.648132 0.062 343.162933 0.045 402.146301 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010148126 PEPMASS=402.145 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=MCE-DRUG NAME=Zamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1 INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1 INCHIAUX=ZSSLCFLHEFXANG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148126 SCANS=18402 50.01548 0.041 51.02322 0.057 53.002132 0.043 56.049389 0.107 57.057152 0.034 63.023056 0.072 65.038467 0.926 82.064819 0.05 88.021179 0.061 89.039108 0.076 90.046577 0.088 91.0019 0.033 91.053978 100.0 91.060013 1.234 91.064377 1.476 91.067116 0.867 91.071312 0.412 91.075096 0.19 91.078636 0.125 91.082489 0.077 91.094185 0.031 91.109726 0.032 92.057388 0.336 98.006439 0.032 104.049118 0.061 105.044449 0.04 105.053078 0.052 113.01667 0.068 114.024651 0.077 115.032455 0.94 118.065033 0.099 119.068886 0.046 120.080788 4.523 121.044838 0.36 127.032768 0.077 129.045059 0.04 139.032791 0.056 140.040253 0.135 141.051102 0.641 143.030548 0.049 144.068497 0.038 145.075882 0.303 146.079361 0.234 149.039948 0.115 163.08696 0.053 164.089584 0.041 169.046219 0.385 170.070435 0.036 171.078476 0.066 172.082504 0.052 173.521118 0.045 186.102463 0.126 187.106232 0.123 283.072113 0.27 334.595337 0.045 334.648132 0.062 END IONS BEGIN IONS TITLE=CCMSLIB00010148127 PEPMASS=402.145 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=MCE-DRUG NAME=Zamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1 INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1 INCHIAUX=ZSSLCFLHEFXANG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148127 SCANS=18403 65.039009 0.055 89.039421 0.045 91.046989 0.054 91.054115 14.814 91.060555 0.153 91.064407 0.212 91.067322 0.135 91.071411 0.052 92.057472 0.062 118.06572 0.05 120.060104 0.497 120.080559 100.0 120.088989 1.608 120.096161 1.039 120.100655 0.816 120.106766 0.387 120.112228 0.178 120.118111 0.101 120.124306 0.074 121.083954 0.23 186.102966 0.234 187.106171 0.27 283.072174 2.515 343.161957 0.04 402.146301 0.924 END IONS BEGIN IONS TITLE=CCMSLIB00010148128 PEPMASS=402.145 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=MCE-DRUG NAME=Zamicastat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1 INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1 INCHIAUX=ZSSLCFLHEFXANG-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148128 SCANS=18404 51.023376 0.04 65.038742 0.073 89.039505 0.037 91.046913 0.072 91.054123 23.254999 91.060661 0.261 91.064407 0.332 91.067268 0.215 91.07132 0.089 92.057426 0.108 114.024544 0.038 115.032478 0.084 118.065491 0.054 119.997284 0.04 120.060196 0.452 120.080612 100.0 120.088997 1.684 120.096252 0.919 120.1008 0.875 120.106705 0.378 120.112358 0.163 120.118484 0.109 120.123703 0.052 120.129501 0.048 121.084061 0.216 173.521286 0.058 186.103058 0.549 187.106232 0.638 283.072357 2.215 343.163666 0.053 402.146271 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010148129 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemigatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 INCHI=InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) INCHIAUX=HCDMJFOHIXMBOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148129 SCANS=18405 42.033878 0.665 44.569851 0.582 44.571983 0.754 46.525177 0.243 91.054146 1.491 104.049393 4.107 105.044647 2.134 117.057198 0.531 118.065063 6.205 128.049301 1.999 144.06813 1.375 145.076004 48.636002 146.05954 0.715 149.707504 0.468 149.713684 1.431 149.716064 1.833 149.719543 0.766 158.071228 2.281 159.091766 1.256 160.063263 0.871 163.086639 3.414 169.076248 0.814 170.071442 2.328 171.079224 9.006 173.521881 0.624 173.524185 1.066 173.526672 0.669 184.08699 0.589 185.094696 1.059 186.063828 0.602 186.092636 0.533 186.102615 100.0 186.11026 0.376 186.112427 0.592 401.142181 38.743999 488.210236 5.583 END IONS BEGIN IONS TITLE=CCMSLIB00010148130 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemigatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 INCHI=InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) INCHIAUX=HCDMJFOHIXMBOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148130 SCANS=18406 42.033878 0.665 44.569851 0.582 44.572224 0.754 91.054138 1.491 104.049393 4.107 105.04464 2.134 117.057198 0.531 118.065071 6.205 128.049301 1.999 144.0681 1.375 145.076004 48.636002 146.05954 0.715 149.707504 0.468 149.720291 0.766 158.071228 2.281 159.091766 1.256 160.063263 0.871 163.086639 3.414 169.076248 0.814 170.071472 2.328 171.079239 9.006 173.525635 0.951 184.08699 0.589 185.094696 1.059 186.063828 0.602 186.102615 100.0 401.142181 38.743999 488.210236 5.583 END IONS BEGIN IONS TITLE=CCMSLIB00010148131 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemigatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 INCHI=InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) INCHIAUX=HCDMJFOHIXMBOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148131 SCANS=18407 44.572189 2.097 149.707504 1.748 149.720001 1.883 173.524963 2.412 186.102249 17.122 401.142242 100.0 488.212006 3.258 END IONS BEGIN IONS TITLE=CCMSLIB00010148132 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemigatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 INCHI=InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) INCHIAUX=HCDMJFOHIXMBOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148132 SCANS=18408 42.033878 0.665 91.054138 1.491 104.049393 4.107 105.04464 2.134 117.057198 0.531 118.065071 6.205 128.049301 1.999 144.0681 1.375 145.076004 48.636002 146.05954 0.715 149.72049 0.766 158.071228 2.281 159.091766 1.256 160.063263 0.871 163.086639 3.414 169.076248 0.814 170.071472 2.328 171.079239 9.006 173.526093 0.951 184.08699 0.589 185.094696 1.059 186.063828 0.602 186.102646 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148133 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemigatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 INCHI=InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) INCHIAUX=HCDMJFOHIXMBOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148133 SCANS=18409 44.569851 1.501 44.57225 1.946 186.101807 3.864 401.14212 100.0 488.209961 14.41 END IONS BEGIN IONS TITLE=CCMSLIB00010148134 PEPMASS=535.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCS-1477 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)onc4C)ccc32)CC1 INCHI=InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1 INCHIAUX=SKDNDJWEBPQKCS-CLHVYKLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148134 SCANS=18410 42.033936 0.053 43.017918 0.326 45.033569 4.64 46.065186 0.01 49.007385 0.008 50.015171 0.574 51.004162 0.341 51.02301 3.295 53.002274 1.818 53.038597 0.577 54.010048 0.016 54.033852 0.036 55.017876 1.468 55.054264 0.126 57.013557 0.262 59.029179 0.554 59.463646 0.068 59.467522 0.057 59.470463 0.081 59.4743 0.048 61.007381 0.026 62.015121 0.172 63.022945 1.772 63.028522 0.023 64.011917 0.148 64.030754 0.034 65.019798 0.98 65.038589 4.134 65.040573 0.042 66.010071 0.013 66.046341 0.114 66.532448 0.021 67.017815 0.011 68.005661 0.088 69.013512 0.895 70.021339 0.102 70.992828 0.067 71.029182 0.467 71.049095 0.178 73.008469 0.401 73.530045 0.041 74.015106 3.678 74.017639 0.037 75.004326 0.592 75.013283 0.021 75.016914 0.033 75.020287 0.178 75.022934 37.113998 75.025391 0.216 75.027634 0.027 75.029938 0.048 75.033386 0.022 75.037567 0.009 76.026283 0.039 76.030807 0.014 77.002228 0.018 77.019775 0.11 77.038544 0.064 78.033829 0.046 79.017891 0.143 79.054146 3.768 79.05925 0.078 79.06234 0.052 79.064728 0.034 80.049454 0.049 81.013504 0.309 81.033524 0.622 81.069786 25.162001 81.074852 0.389 81.078468 0.33 81.080925 0.243 81.084282 0.093 81.087479 0.044 81.090759 0.031 82.0214 0.017 83.029167 0.058 83.085457 0.09 84.036949 0.063 85.044807 0.243 86.016449 0.013 87.004166 0.099 87.022888 0.02 88.011909 0.525 88.021561 0.015 88.030609 0.01 89.019798 2.263 89.022331 0.037 89.038528 0.073 90.046333 0.023 90.9991 0.581 91.054192 0.123 92.005692 0.014 92.025642 0.021 93.013535 0.047 93.033546 1.267 94.021355 0.111 94.992943 0.023 95.017555 0.011 95.025398 0.053 95.029228 9.57 95.032051 0.146 95.034981 0.025 95.03907 0.009 95.049088 0.297 96.032608 0.012 96.037056 0.381 96.044411 0.029 97.008514 0.101 98.016693 0.009 99.004181 0.046 99.024155 0.058 101.019852 0.252 102.046356 0.04 103.017952 0.046 103.041534 0.023 103.054161 0.076 104.049469 0.011 105.013771 0.017 105.044655 0.045 108.044533 0.051 110.016464 0.01 110.047279 0.058 110.060173 0.058 111.024155 0.122 111.044098 0.466 112.031929 0.073 113.019966 0.204 113.031143 0.014 113.034927 0.075 113.039764 17.066999 113.04274 0.267 113.044815 0.148 113.046867 0.022 113.050209 0.016 113.055054 0.011 113.057472 0.011 113.0961 3.718 113.103409 0.047 113.11425 0.023 114.022926 0.035 114.027611 4.955 114.031395 0.065 114.033775 0.035 114.043205 0.016 114.046303 0.022 114.99913 0.21 115.030724 0.051 115.035461 11.463 115.039253 0.109 115.041565 0.026 115.042526 0.039 115.051231 0.011 115.054169 0.038 116.049454 0.233 117.014809 0.02 117.057259 0.15 118.05249 0.012 118.065109 0.183 119.049118 0.015 121.039688 0.036 122.015053 0.021 123.024384 1.458 123.029861 0.046 123.035355 9.628 123.037552 0.076 123.040367 0.075 123.043083 0.023 123.054993 0.038 124.032417 0.063 125.019882 0.239 125.038582 0.016 125.071358 0.026 126.027664 0.013 127.041656 0.019 127.054108 0.014 128.049454 0.079 128.061966 0.03 129.044724 0.022 129.057236 0.123 129.069824 0.069 130.065125 0.21 131.030472 0.214 131.06041 0.043 131.072891 0.022 132.068253 0.023 134.060028 0.102 135.055786 0.028 136.055923 0.034 138.033936 0.014 138.046432 0.022 139.041626 0.018 139.054199 0.022 140.037094 0.01 140.049438 0.201 141.026062 0.408 141.044632 0.023 141.057236 0.032 142.023544 0.017 142.052582 0.064 142.065063 0.02 142.907394 0.011 142.911926 0.015 142.979263 0.011 142.995483 0.054 142.999542 0.021 143.003647 0.298 143.008484 0.032 143.011993 0.056 143.015717 0.049 143.019516 0.085 143.023682 0.542 143.030319 100.0 143.032852 0.413 143.036819 0.703 143.040955 0.78 143.04335 0.04 143.046005 0.082 143.051041 0.403 143.053497 0.029 143.056503 0.389 143.060303 0.134 143.064285 0.151 143.066635 0.011 143.068649 0.02 143.07193 0.091 143.078934 0.049 143.087173 0.016 143.132996 0.016 143.150238 0.016 144.033783 0.094 144.055603 0.022 144.068176 0.107 145.064743 0.031 145.07608 0.293 146.060028 0.03 148.075623 0.011 149.713943 0.025 149.715958 0.059 150.046722 0.021 151.054306 0.014 152.049515 0.031 152.062302 0.011 153.0448 0.033 153.057297 0.028 154.039902 0.014 154.05249 0.038 154.065063 0.141 155.060333 0.189 155.072906 0.052 156.056046 0.04 156.068176 0.32 156.080765 0.109 157.05217 0.034 157.063477 0.014 157.076065 0.878 158.071472 0.013 158.083893 0.211 159.055344 0.026 159.079254 0.015 160.0634 0.02 160.075562 0.013 163.042038 0.01 164.0495 0.133 165.044861 0.042 165.057434 0.033 166.052643 0.049 166.065201 0.052 167.06044 0.089 167.07312 0.042 168.055695 0.012 168.062302 0.047 168.068268 0.339 168.080872 0.02 169.063828 0.059 169.076126 0.286 170.060135 0.046 170.071335 0.054 170.083969 0.21 170.096481 0.013 171.055588 0.014 171.079132 0.044 171.091827 0.406 172.087311 0.134 173.071259 0.035 173.517761 0.036 173.52121 0.014 173.523605 0.046 173.526123 0.042 174.066818 0.09 177.0448 0.014 177.057602 0.016 178.052811 0.01 178.065598 0.017 179.060547 0.148 180.055725 0.014 180.068314 0.033 180.080917 0.044 181.063599 0.031 181.076126 0.537 182.071487 0.146 182.078384 0.416 182.084015 2.2 183.055481 0.058 183.079361 0.293 183.091812 1.993 184.05162 0.064 184.063507 0.011 184.076889 0.013 184.087112 0.941 184.099625 0.039 185.071014 0.076 185.094925 0.054 186.066483 0.024 186.078842 0.024 187.046997 0.01 187.056778 9.731 187.072006 0.123 187.074112 0.011 187.086639 0.013 187.096542 0.067 188.049805 0.023 189.045013 0.021 190.05275 0.029 190.065414 0.022 191.060532 0.114 192.055847 0.013 192.062302 0.243 192.068298 0.328 193.063599 0.162 193.076172 0.315 194.071396 0.534 194.083969 0.106 195.055344 0.013 195.079208 0.584 195.091827 0.653 196.050751 0.03 196.063263 0.015 196.087097 0.23 196.099625 0.085 197.058701 0.014 197.071014 0.032 197.094971 0.123 197.107513 0.836 198.066498 0.014 198.078583 0.01 198.10289 0.25 199.086823 0.075 205.076233 0.028 206.071503 0.038 206.084091 0.111 207.0793 0.212 207.09198 0.142 208.050903 0.01 208.075882 0.018 208.087128 1.575 208.099579 0.056 209.071274 0.04 209.094971 1.052 209.107315 0.021 210.066605 0.184 210.073288 0.695 210.078995 0.2 210.090836 0.019 210.098465 0.018 210.102768 2.696 211.074432 0.107 211.086853 0.659 211.123352 0.019 212.082092 0.023 213.077881 0.06 214.098083 0.552 218.071609 0.01 219.055466 0.012 219.079803 0.01 220.087189 0.085 221.095047 0.055 222.066513 1.029 222.102814 1.077 223.086746 0.101 223.110718 0.577 224.082138 0.019 224.094666 0.025 224.118515 1.094 225.089996 0.045 225.102554 0.857 226.097992 1.108 227.105789 0.131 228.077133 0.027 229.085068 0.016 232.087463 0.015 233.095383 0.018 234.066406 0.019 234.103378 0.056 235.086914 0.035 236.04541 0.016 236.082184 0.995 237.089981 0.32 238.073456 0.01 238.097748 0.039 238.134262 0.02 239.118179 0.056 240.077148 0.011 240.099152 0.011 240.113617 1.702 248.118332 0.018 250.097687 0.089 251.105484 0.974 252.089172 0.013 252.093277 0.019 252.097763 0.061 252.100891 0.055 252.113297 8.523 252.125687 0.031 252.128754 0.056 252.132996 0.019 253.09729 0.223 253.122284 0.038 264.077362 0.197 264.113525 0.352 265.121246 0.021 266.093079 0.174 266.100708 0.025 266.112579 0.018 266.129028 7.688 266.142029 0.039 266.14566 0.041 266.150482 0.019 268.108215 0.024 271.098083 0.027 274.08551 0.022 275.092957 0.021 276.1138 0.076 277.122223 0.11 279.100922 0.155 294.081665 0.011 294.093018 0.028 294.09845 0.034 294.104309 0.136 294.108093 0.101 294.123932 17.424 294.139343 0.069 294.143341 0.102 294.148926 0.045 294.154388 0.014 294.160248 0.024 294.202209 0.042 295.127533 0.025 299.103607 0.01 300.112579 0.031 302.092957 0.029 303.100769 0.036 305.114716 0.057 315.100861 0.033 317.115204 0.094 326.1875 0.069 333.110748 0.057 349.141113 0.098 361.140839 0.035 381.150635 0.038 405.152588 0.122 423.163055 0.664 489.150146 0.028 535.00177 0.021 535.1875 2.156 535.253113 2.333 535.439087 0.028 END IONS BEGIN IONS TITLE=CCMSLIB00010148135 PEPMASS=535.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCS-1477 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)onc4C)ccc32)CC1 INCHI=InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1 INCHIAUX=SKDNDJWEBPQKCS-CLHVYKLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148135 SCANS=18411 45.033531 0.465 51.022999 0.125 53.00222 0.087 53.03857 1.178 55.017807 1.427 55.054222 0.256 59.463646 0.139 59.467522 0.116 59.470463 0.166 59.4743 0.098 65.038513 0.295 66.046341 0.233 71.049095 0.364 75.023048 0.194 77.038513 0.13 79.054146 7.696 79.05925 0.158 79.06234 0.106 79.064728 0.069 81.033508 0.356 81.069786 51.387001 81.074852 0.794 81.078468 0.673 81.080925 0.496 81.084282 0.189 81.087479 0.09 81.090759 0.064 83.085457 0.183 95.029182 0.192 95.04908 0.607 105.044647 0.093 108.044533 0.103 110.047279 0.118 110.060173 0.118 113.039749 0.509 113.0961 7.593 113.103409 0.095 113.11425 0.046 114.027771 0.08 115.035378 0.662 121.03952 0.074 123.024391 0.089 123.03537 0.292 123.054993 0.077 125.071358 0.053 135.055786 0.057 142.996033 0.11 143.003647 0.609 143.030319 100.0 143.040909 1.593 143.051056 0.823 143.056564 0.794 143.064453 0.309 143.071503 0.186 143.078934 0.099 144.033905 0.151 145.076233 0.19 156.056168 0.082 168.062302 0.096 171.078964 0.052 171.091782 0.055 172.087372 0.274 173.07135 0.071 173.517761 0.073 173.521576 0.082 174.066818 0.184 182.078384 0.85 183.092316 0.467 184.05162 0.131 184.087418 0.333 185.070755 0.073 187.056778 19.872 187.072006 0.252 187.096542 0.137 192.062302 0.496 195.092697 0.054 197.107925 0.574 198.103134 0.353 207.092484 0.153 209.095505 0.432 210.073288 1.42 210.103058 1.179 211.087234 0.546 213.077881 0.122 214.098099 1.127 222.067322 0.075 222.103333 0.23 223.086609 0.05 223.111359 0.5 224.119064 1.1 225.103043 0.76 226.098328 0.943 227.106537 0.169 234.103989 0.115 236.083389 0.23 237.090515 0.216 240.113892 2.73 251.106232 0.553 252.113892 5.582 253.09726 0.134 253.12294 0.078 264.077972 0.148 264.113983 0.349 266.09494 0.1 266.100708 0.051 266.1297 3.979 276.114075 0.156 277.122223 0.224 279.10144 0.194 294.12439 12.236 294.202209 0.086 300.112579 0.064 302.092957 0.059 303.101288 0.074 305.114716 0.116 315.100861 0.068 317.115204 0.192 326.1875 0.142 333.110748 0.116 349.141113 0.199 361.140839 0.071 381.150635 0.077 405.152588 0.249 423.163055 1.356 489.150146 0.057 535.00177 0.044 535.1875 4.402 535.253113 4.764 535.439087 0.057 END IONS BEGIN IONS TITLE=CCMSLIB00010148136 PEPMASS=535.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCS-1477 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)onc4C)ccc32)CC1 INCHI=InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1 INCHIAUX=SKDNDJWEBPQKCS-CLHVYKLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148136 SCANS=18412 45.03347 0.465 51.022949 0.125 53.00222 0.087 53.038528 1.178 55.017784 1.427 55.054195 0.256 65.03846 0.295 66.046318 0.233 71.049042 0.364 75.022957 0.194 77.038513 0.13 79.054108 7.696 79.059341 0.158 79.06234 0.106 79.064728 0.069 81.03344 0.356 81.069748 38.124001 81.074974 0.701 81.07843 0.673 81.08078 0.329 81.084366 0.161 81.087425 0.089 83.085472 0.114 95.029182 0.192 95.049072 0.607 105.044647 0.093 108.044533 0.103 110.047279 0.118 110.060173 0.118 113.039726 0.509 113.096222 0.17 114.027771 0.08 115.035378 0.662 121.03952 0.074 123.024391 0.089 123.03537 0.292 123.054993 0.077 125.071358 0.053 135.055786 0.057 143.003601 0.609 143.03035 100.0 143.051071 0.823 143.056534 0.794 143.064713 0.309 143.071457 0.186 143.078369 0.076 144.03389 0.151 145.076233 0.19 156.056168 0.082 168.062729 0.096 171.078964 0.052 171.091782 0.055 172.087463 0.274 173.07135 0.071 173.521683 0.082 174.066818 0.184 182.078537 0.85 183.092316 0.467 184.05162 0.131 184.087418 0.333 185.070755 0.073 187.057083 2.354 192.062439 0.496 195.092697 0.054 197.107941 0.574 198.103073 0.353 207.092484 0.153 209.095505 0.432 210.073807 0.914 210.103226 1.179 211.08728 0.546 213.077881 0.122 214.098312 1.127 222.067322 0.075 222.103333 0.23 223.086609 0.05 223.111359 0.5 224.119125 1.1 225.103119 0.76 226.098434 0.943 227.106537 0.169 234.103989 0.115 236.083389 0.23 237.090515 0.216 240.114105 2.73 251.106354 0.553 252.114105 5.582 253.09761 0.104 253.12294 0.078 264.077972 0.148 264.114075 0.349 266.09494 0.1 266.129944 3.979 276.114227 0.156 277.122406 0.224 279.101685 0.194 294.125244 3.746 300.112579 0.064 302.092957 0.059 303.101288 0.074 305.114716 0.116 315.100861 0.068 317.115997 0.192 333.111664 0.116 349.142487 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010148137 PEPMASS=535.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCS-1477 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)onc4C)ccc32)CC1 INCHI=InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1 INCHIAUX=SKDNDJWEBPQKCS-CLHVYKLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148137 SCANS=18413 53.038727 0.24 59.463646 0.857 59.467522 0.717 59.470463 1.026 59.4743 0.602 79.054214 1.964 81.069817 100.0 81.074608 1.41 81.07859 0.935 81.080963 0.907 81.084541 0.347 113.096092 46.813 113.103409 0.588 113.11425 0.285 143.030457 6.986 173.517761 0.453 187.056808 28.105 210.073059 0.963 294.12439 4.727 326.187561 0.873 423.163422 8.363 535.00177 0.271 535.1875 27.143 535.253113 29.374001 535.439087 0.353 END IONS BEGIN IONS TITLE=CCMSLIB00010148138 PEPMASS=535.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CCS-1477 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)onc4C)ccc32)CC1 INCHI=InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1 INCHIAUX=SKDNDJWEBPQKCS-CLHVYKLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148138 SCANS=18414 45.033619 0.366 51.023121 0.057 53.038643 0.744 55.017914 0.37 55.054276 0.168 65.038605 0.216 66.046394 0.143 71.049164 0.325 75.023369 0.063 77.038521 0.103 79.054207 5.39 79.059074 0.092 81.033966 0.059 81.069801 59.873001 81.074814 0.925 81.078476 0.741 81.081009 0.578 81.084137 0.22 81.087532 0.105 81.090759 0.074 83.085449 0.214 95.049103 0.33 113.039948 0.073 113.09613 1.271 115.035347 0.082 142.996033 0.129 143.003708 0.55 143.030273 100.0 143.040909 1.856 143.051041 0.879 143.05661 0.862 143.064178 0.334 143.071594 0.137 143.079376 0.116 144.03392 0.136 168.061584 0.067 172.087036 0.095 173.521469 0.093 182.077896 0.329 187.056732 23.153999 187.072006 0.294 187.096542 0.16 192.062103 0.415 197.107788 0.065 198.1035 0.071 210.072968 1.655 210.101959 0.219 211.08696 0.125 214.097885 1.229 224.118561 0.168 225.1026 0.168 226.097916 0.283 240.113525 1.845 251.105011 0.065 252.11348 3.31 253.096985 0.156 264.113464 0.075 266.100708 0.06 266.129242 2.356 276.1138 0.115 277.121613 0.077 279.100739 0.074 294.124115 14.257 294.202209 0.101 317.113495 0.103 326.187378 0.099 333.109436 0.092 349.140625 0.232 361.140839 0.082 381.150635 0.09 405.152588 0.29 423.162598 1.269 489.150146 0.067 535.186035 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010148139 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148139 SCANS=18415 68.99678 1.642 115.053947 10.705 130.065033 1.313 139.053986 4.626 140.049606 1.075 140.061661 1.399 141.069733 12.51 149.708618 1.375 149.711243 1.983 149.713638 2.384 149.716736 2.922 149.720688 2.051 149.723099 1.451 151.054199 5.907 152.061966 2.112 153.057083 2.48 154.064896 2.644 155.073105 1.232 166.065048 7.282 167.072891 27.827999 168.056793 1.576 168.080734 16.525 169.064743 11.195 173.516983 1.159 173.520844 1.743 173.52417 1.417 173.528442 1.229 177.057404 3.954 178.065277 4.117 179.060196 1.635 195.067917 1.557 196.052887 1.771 196.075653 55.118999 197.059692 6.714 207.068085 3.281 223.06308 4.649 224.070831 100.0 266.081512 9.809 402.134979 2.169 END IONS BEGIN IONS TITLE=CCMSLIB00010148140 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148140 SCANS=18416 168.081085 1.467 173.516983 1.251 173.520966 1.88 196.075668 22.332001 197.059692 2.776 207.067612 1.786 223.063263 1.62 224.070847 100.0 266.081512 10.583 402.134979 2.341 END IONS BEGIN IONS TITLE=CCMSLIB00010148141 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148141 SCANS=18417 168.081085 1.781 173.516983 1.518 196.075668 27.110001 197.059692 3.37 207.067612 2.168 223.063263 1.967 224.070801 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148142 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148142 SCANS=18418 173.521454 2.315 224.070953 100.0 266.081696 13.028 402.134979 2.881 END IONS BEGIN IONS TITLE=CCMSLIB00010148143 PEPMASS=402.134 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=MCE-DRUG NAME=OXYPHENISATIN ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 INCHI=InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) INCHIAUX=PHPUXYRXPHEJDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148143 SCANS=18419 173.520477 1.848 224.070816 100.0 266.080994 3.797 END IONS BEGIN IONS TITLE=CCMSLIB00010148144 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148144 SCANS=18420 45.683201 0.352 45.685841 0.437 51.022743 2.437 55.05415 1.459 57.013283 1.122 63.022655 1.161 67.054062 2.829 69.069687 0.929 74.014755 0.491 75.022583 6.245 76.017944 0.315 77.038223 1.959 79.054016 0.976 81.013115 0.551 81.06971 1.083 83.02877 2.409 87.022591 0.666 91.053947 5.285 93.057144 1.587 93.06974 1.038 95.028831 0.43 95.04879 1.3 95.085388 3.377 98.014717 0.602 99.02269 0.604 101.038261 6.092 102.033508 0.407 103.053856 1.145 105.069771 0.275 107.028793 2.568 107.085487 0.379 108.036613 1.598 109.044563 0.522 109.101105 1.103 113.038918 1.379 117.069733 1.156 119.048851 9.162 119.085571 0.713 121.044518 2.42 122.014923 0.285 123.023102 0.261 123.034843 0.915 123.060188 0.463 124.055588 4.392 125.0383 0.648 126.010353 2.419 126.034294 0.337 126.046089 0.532 127.05394 2.564 128.026062 3.172 128.049316 7.818 129.044403 11.229 130.039673 0.403 130.064972 0.817 131.028854 1.126 133.04451 8.396 133.056503 0.336 134.039734 1.742 134.0522 0.471 135.047607 4.42 136.05574 0.863 137.038498 0.6 139.054001 1.181 140.049301 0.979 144.045105 0.244 145.044434 0.334 145.064575 1.655 146.03978 4.532 146.052658 1.096 146.060379 0.361 147.047852 0.432 147.060638 0.377 148.027695 0.554 148.034439 0.262 148.045639 1.046 148.055496 100.0 148.065796 1.385 148.077362 0.801 148.083084 0.879 148.090912 0.359 149.038376 0.422 149.708298 0.581 149.711914 0.545 149.715408 0.821 149.719574 0.712 149.724182 0.31 149.73407 0.304 150.046295 2.38 150.071304 9.556 151.054077 0.926 152.061844 1.767 152.087082 0.536 154.005295 1.237 154.039825 0.598 154.051865 0.26 154.064987 11.18 155.029709 0.209 155.060013 0.773 157.04451 2.94 158.03981 1.908 160.040283 0.264 160.055618 11.915 161.063446 7.478 162.071335 2.0 163.054276 0.787 164.049454 1.105 165.070114 0.533 166.041351 0.336 166.06517 2.255 167.073151 0.986 168.081268 0.382 170.052734 1.58 172.055679 3.58 173.063675 1.052 173.517181 0.34 173.519684 0.467 173.523087 0.464 173.527176 0.404 173.529495 0.357 174.05336 0.297 174.071503 22.823 175.079468 0.713 176.087479 0.251 177.056595 0.343 178.065216 0.619 180.080765 0.578 181.044739 0.595 183.04483 0.4 183.060623 0.845 184.05574 5.45 185.063599 5.057 186.071381 4.577 186.089996 0.27 187.07933 0.5 188.087143 4.711 198.071228 3.493 199.078903 1.0 200.086945 4.647 212.087158 1.352 213.095337 0.587 214.103088 1.477 226.102966 2.201 227.110229 0.534 228.092453 0.334 228.118484 15.747 256.149811 4.047 284.145142 1.284 411.16333 20.040001 END IONS BEGIN IONS TITLE=CCMSLIB00010148145 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148145 SCANS=18421 45.683201 0.59 45.685841 0.731 55.05415 2.441 67.054062 4.734 69.069687 1.554 79.054016 1.633 81.06971 1.813 91.05407 8.842 93.057144 2.655 93.06974 1.737 95.085388 5.65 105.069771 0.46 107.085487 0.634 109.101105 1.845 117.069733 1.934 119.085571 1.193 124.055618 7.349 126.010353 4.048 128.026062 5.308 130.065323 0.528 135.047943 1.087 136.05574 1.444 148.027893 0.784 148.034439 0.439 148.045639 1.75 148.055649 100.0 148.083267 0.865 150.071274 9.464 152.087082 0.897 154.005295 2.069 154.065109 0.688 160.040283 0.442 160.055664 11.549 161.063507 5.719 162.07132 3.347 166.041351 0.562 172.055634 1.148 173.516617 0.479 173.51886 0.74 173.522781 0.777 174.05336 0.497 174.071518 20.527 175.079468 1.193 176.087479 0.42 183.04483 0.67 185.063858 2.152 186.071442 7.659 186.089996 0.451 187.07933 0.836 188.087143 7.882 198.071381 1.565 199.079208 1.673 200.087097 7.775 212.08728 0.728 213.095078 0.971 214.103088 2.472 226.102966 3.683 227.110306 0.571 228.092453 0.56 228.118546 15.693 256.149811 6.772 284.145142 2.148 411.16333 33.530998 END IONS BEGIN IONS TITLE=CCMSLIB00010148146 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148146 SCANS=18422 55.05415 2.441 67.054062 4.734 69.069687 1.554 79.054016 1.633 81.06971 1.813 91.05407 8.842 93.057144 2.655 93.06974 1.737 95.085388 5.65 105.069771 0.46 107.085487 0.634 109.101105 1.845 117.069733 1.934 119.085571 1.193 124.055618 7.349 126.010353 4.048 128.026062 5.308 130.065323 0.528 135.047943 1.087 136.05574 1.444 148.027893 0.784 148.034439 0.439 148.045639 1.75 148.055649 100.0 148.083267 0.865 150.071274 9.464 152.087082 0.897 154.005295 2.069 154.065109 0.688 160.040283 0.442 160.055664 11.549 161.063507 5.719 162.07132 3.347 166.041351 0.562 172.055634 1.148 173.516617 0.479 173.51886 0.74 173.523743 0.578 174.05336 0.497 174.071518 20.527 175.079468 1.193 176.087479 0.42 183.04483 0.67 185.063858 2.152 186.071442 7.659 186.089996 0.451 187.07933 0.836 188.087143 7.882 198.071381 1.565 199.079208 1.673 200.087097 7.775 212.08728 0.728 213.095078 0.971 214.103088 2.472 226.102966 3.683 227.110306 0.571 228.092453 0.56 228.118546 15.693 256.149811 6.772 284.145142 2.148 411.163452 2.352 END IONS BEGIN IONS TITLE=CCMSLIB00010148147 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148147 SCANS=18423 45.683201 1.758 45.685841 2.18 173.522064 2.317 411.16333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148148 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148148 SCANS=18424 55.054199 2.306 67.054169 4.114 69.069786 1.284 79.054146 1.679 81.069847 1.662 91.054199 7.922 93.057274 2.729 93.069878 1.785 95.085548 4.802 105.069771 0.473 107.085411 0.584 109.101234 1.897 117.069885 1.988 119.085754 1.226 124.055779 7.554 126.010529 3.665 128.026184 5.399 130.065628 0.462 135.048172 1.047 136.055817 1.485 148.027893 0.806 148.034439 0.451 148.045639 1.798 148.055832 100.0 148.083466 0.589 150.071533 9.294 152.08696 0.922 154.005539 2.127 154.065475 0.517 160.040283 0.455 160.055893 11.871 161.063751 5.11 162.071472 3.44 166.041351 0.577 172.055801 0.738 173.516617 0.492 174.05336 0.511 174.071747 20.052999 175.079559 1.077 176.087479 0.432 183.045151 0.432 185.064011 2.212 186.071732 7.872 186.089996 0.464 187.079758 0.855 188.087326 8.102 198.071808 1.609 199.079361 1.72 200.087387 7.992 212.087311 0.618 213.095169 0.998 214.103348 2.54 226.103241 3.785 227.110565 0.587 228.092453 0.575 228.118835 16.129999 256.150055 6.961 284.145203 2.208 411.163605 2.417 END IONS BEGIN IONS TITLE=CCMSLIB00010148149 PEPMASS=411.163 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=MCE-DRUG NAME=BMS-986205 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3c2cc(F)cc3)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1 INCHIAUX=KRTIYQIPSAGSBP-ZACQAIPSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148149 SCANS=18425 45.683201 1.758 45.685841 2.18 411.16333 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148153 PEPMASS=191.066 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=MCE-DRUG NAME=Carglumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148153 SCANS=18429 41.038593 5.873 42.033886 0.411 43.041721 0.36 45.987099 0.599 46.994953 1.89 55.017864 0.618 56.049431 24.072001 57.033371 0.724 61.010529 2.697 62.018368 2.614 63.997585 1.953 79.020996 6.778 82.028862 0.549 82.933266 0.288 84.04425 100.0 84.046852 1.05 84.049782 2.206 84.053116 1.61 84.055779 1.055 85.028244 2.067 102.054749 26.667999 130.049774 62.016998 130.058563 0.789 131.033936 0.482 145.06073 1.258 148.060394 20.292 149.715317 0.837 149.721359 0.596 173.056122 1.513 173.518341 0.724 173.523315 1.103 173.525833 0.302 178.957932 1.142 179.954529 2.394 END IONS BEGIN IONS TITLE=CCMSLIB00010148154 PEPMASS=191.066 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=MCE-DRUG NAME=Carglumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148154 SCANS=18430 41.038544 5.873 45.987099 0.599 46.994923 1.89 56.049351 24.072001 57.033325 0.724 61.010448 2.697 62.018314 2.614 63.997585 1.953 79.020996 6.778 82.028862 0.549 84.044151 100.0 84.049782 2.206 84.053116 1.61 84.055779 1.055 85.028168 2.067 102.054726 26.667999 130.049759 62.016998 130.058563 0.789 131.033936 0.482 145.06073 1.258 148.060394 20.292 149.715057 0.692 149.721359 0.596 173.056122 1.513 173.518341 0.724 173.523605 1.103 178.958084 0.74 179.954544 2.394 END IONS BEGIN IONS TITLE=CCMSLIB00010148155 PEPMASS=191.066 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=MCE-DRUG NAME=Carglumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148155 SCANS=18431 41.038544 6.531 45.987099 0.666 46.99493 2.102 56.049355 26.773001 57.033325 0.805 61.010509 2.495 62.018353 2.447 63.997585 2.172 79.021042 3.264 82.028862 0.611 84.044212 100.0 84.049797 1.887 84.053246 1.366 84.055832 1.044 85.028221 2.299 102.05481 1.63 130.049561 0.63 149.721359 0.663 173.518341 0.805 END IONS BEGIN IONS TITLE=CCMSLIB00010148156 PEPMASS=191.066 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=MCE-DRUG NAME=Carglumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148156 SCANS=18432 56.049438 0.808 61.010475 2.299 62.01836 3.165 79.021072 10.93 84.044243 67.045998 84.049614 1.063 102.054817 39.643002 130.04985 100.0 130.058563 1.272 131.033936 0.777 145.06073 2.028 148.06044 32.721001 149.715057 1.116 173.056122 2.44 178.958008 1.193 179.954773 3.86 END IONS BEGIN IONS TITLE=CCMSLIB00010148157 PEPMASS=191.066 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=MCE-DRUG NAME=Carglumic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148157 SCANS=18433 46.9949 0.481 56.049278 2.066 61.010384 2.697 62.018246 2.614 79.020889 6.407 84.04406 100.0 84.04982 2.206 84.053017 1.61 84.055733 1.055 85.028099 1.756 102.054634 26.667999 130.049591 37.401001 148.060211 4.365 173.523605 1.103 178.958176 0.695 179.954056 1.11 END IONS BEGIN IONS TITLE=CCMSLIB00010148158 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148158 SCANS=18434 40.76342 0.042 41.015205 0.03 41.26757 0.159 41.519581 0.03 41.771103 0.261 42.033897 0.206 44.049469 5.371 44.051682 0.15 50.015205 0.387 51.023026 0.45 52.030857 0.073 53.038708 0.064 56.964848 0.266 58.064995 0.198 59.072842 0.748 61.007248 0.081 62.015148 0.139 63.022964 1.198 65.038605 1.084 66.04644 0.029 70.065079 0.412 70.543892 0.104 70.548668 0.104 71.049171 0.067 74.015137 1.26 75.02298 0.695 76.030792 1.041 77.038628 0.85 78.04644 1.119 84.080666 0.072 84.959641 0.549 85.007332 0.145 86.015129 0.57 86.059631 0.075 87.022957 1.708 88.030785 0.19 89.038597 1.375 91.054253 0.292 95.049194 0.749 96.080681 0.333 98.01516 1.908 98.09623 0.208 99.022972 0.902 100.0308 0.539 100.07534 0.086 101.002205 0.061 101.038635 0.052 102.046455 1.973 105.044785 0.104 109.007309 0.044 110.01516 0.647 111.022972 1.424 112.0308 0.082 113.038612 1.146 114.046616 0.049 114.091324 4.511 115.054276 4.925 115.056412 0.069 115.058838 0.036 116.106934 21.646 116.115082 0.363 116.121864 0.214 116.125931 0.19 119.049217 0.057 119.999481 0.252 121.007301 0.63 122.015137 2.859 123.022949 1.268 124.030807 0.376 125.038643 0.507 126.046463 3.811 126.048805 0.056 127.054283 0.145 128.062088 6.146 128.064392 0.075 129.0448 0.057 131.999512 0.142 133.007324 0.132 134.015182 0.133 135.022995 0.269 136.030838 0.144 137.038666 1.082 138.046494 0.165 139.054291 3.769 139.056992 0.039 140.062164 0.074 141.069962 3.923 143.049316 0.087 145.064896 0.224 149.038681 0.658 149.705322 0.045 149.708572 0.056 149.71315 0.058 149.71579 0.1 149.719421 0.07 149.72377 0.055 149.729691 0.041 150.039688 0.076 150.046494 10.342 150.053558 0.086 151.054337 2.497 152.044434 0.041 152.048706 0.059 152.052765 0.104 152.05484 0.299 152.062103 44.209999 152.064651 0.823 152.068634 0.338 152.071732 0.115 152.075409 0.049 152.077515 0.051 152.081635 0.041 152.083908 0.036 152.091354 0.107 155.060562 0.103 158.071503 0.083 161.038696 4.214 162.042404 0.03 162.046524 5.215 162.054703 0.038 162.973831 0.473 163.043655 0.048 163.046844 0.096 163.054321 19.43 163.062302 0.163 163.064758 0.054 163.067123 0.044 164.054031 0.059 164.062164 11.595 164.066254 0.037 164.070267 0.088 165.037582 0.095 165.040329 0.024 165.043076 0.031 165.045517 0.023 165.050186 0.052 165.052338 0.032 165.054688 0.072 165.057114 0.087 165.059372 0.113 165.061768 0.416 165.069992 64.172997 165.073013 0.767 165.077652 0.462 165.080612 0.186 165.083038 0.084 165.087418 0.05 165.09082 0.05 165.09494 0.073 165.102798 0.103 166.074738 0.035 166.077896 11.547 166.086136 0.068 167.042618 0.099 167.048721 0.03 167.0522 0.306 167.059402 0.16 167.062958 0.052 167.067795 0.068 167.072479 0.136 167.074783 0.204 167.077209 0.555 167.085648 100.0 167.09288 0.801 167.096298 0.27 167.098801 0.104 167.101089 0.129 167.105743 0.064 167.112061 0.298 167.119095 0.339 167.12822 0.119 167.137695 0.065 168.057129 0.817 168.089172 0.034 169.06073 0.034 169.065002 1.999 173.5159 0.109 173.522003 0.05 173.524521 0.161 173.532898 0.096 179.060852 0.145 180.984634 0.364 240.988342 0.07 250.097946 0.08 282.090363 0.097 282.10675 0.092 282.116119 0.149 282.127319 0.602 282.185822 53.018002 282.244263 0.305 282.258942 0.379 282.279541 0.139 282.300079 0.074 END IONS BEGIN IONS TITLE=CCMSLIB00010148159 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148159 SCANS=18435 41.770233 0.203 41.772373 0.169 42.03381 0.154 44.049465 10.131 44.051682 0.283 58.064995 0.373 59.072842 1.411 70.064995 0.562 70.543892 0.196 70.548668 0.195 71.049171 0.126 84.080666 0.136 84.959534 0.757 86.059631 0.141 91.053925 0.208 96.080536 0.456 98.09623 0.393 100.07534 0.161 114.091324 8.508 115.054344 0.173 116.106934 40.827999 116.115082 0.685 116.121864 0.404 116.125931 0.359 128.061996 0.402 141.069901 0.536 151.05426 0.253 152.062149 28.099001 152.091354 0.202 158.071503 0.156 162.973846 0.891 165.037582 0.18 165.070099 28.341999 165.095215 0.138 165.102798 0.194 166.077972 10.202 167.042618 0.187 167.0522 0.577 167.059402 0.301 167.08577 86.726997 167.112366 0.563 167.118988 0.64 167.12822 0.224 167.137695 0.123 169.065063 1.45 173.5159 0.206 173.524673 0.303 173.532898 0.181 179.060852 0.273 180.98468 0.687 240.988342 0.132 250.097946 0.151 282.090363 0.183 282.10675 0.173 282.116119 0.282 282.127319 1.135 282.185822 100.0 282.244263 0.576 282.258942 0.714 282.279541 0.263 282.300079 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010148160 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148160 SCANS=18436 41.772285 0.213 42.03381 0.195 44.049465 12.787 44.051682 0.357 58.064995 0.471 59.072842 1.781 70.064995 0.71 71.049171 0.159 84.080666 0.171 84.959534 0.955 86.059631 0.178 91.053925 0.263 96.080536 0.576 98.09623 0.496 100.07534 0.204 114.091293 10.738 115.054344 0.218 116.106926 51.530998 116.115082 0.864 116.121864 0.51 116.125931 0.453 128.061996 0.507 141.069901 0.677 151.05426 0.32 152.062149 35.465 152.091354 0.254 165.037582 0.227 165.070068 35.771999 165.095215 0.174 165.102798 0.245 166.077957 12.876 167.052048 0.66 167.059128 0.323 167.08577 100.0 167.11235 0.692 167.118881 0.807 167.12822 0.239 167.137695 0.155 169.065063 1.83 179.060852 0.345 282.18631 1.607 END IONS BEGIN IONS TITLE=CCMSLIB00010148161 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148161 SCANS=18437 41.770229 0.203 41.772385 0.141 70.54377 0.196 70.548714 0.195 114.091476 1.439 116.107368 0.213 162.973938 0.382 165.071365 0.416 166.078583 0.129 167.042572 0.187 167.052261 0.577 167.059586 0.301 167.085785 86.726997 167.112381 0.563 167.119064 0.633 167.128281 0.224 173.525085 0.131 180.984787 0.248 240.988342 0.132 250.097763 0.151 282.090454 0.183 282.10672 0.173 282.116028 0.282 282.127228 1.135 282.185791 100.0 282.244263 0.576 282.259064 0.714 282.279755 0.263 282.300079 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010148162 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148162 SCANS=18438 41.770241 0.193 41.772457 0.213 70.54406 0.177 70.548592 0.15 114.091347 2.072 116.107399 0.439 152.062759 0.161 158.071503 0.198 162.973801 1.13 165.071014 0.617 166.078171 0.198 167.042679 0.202 167.052277 0.66 167.059448 0.326 167.085724 100.0 167.112366 0.671 167.119003 0.749 167.128128 0.257 173.5159 0.261 173.52449 0.384 173.532898 0.23 180.98465 0.871 250.098145 0.186 282.09021 0.174 282.106781 0.156 282.116241 0.242 282.127472 1.072 282.185852 95.288002 282.244263 0.595 282.258789 0.695 282.279144 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010148163 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148163 SCANS=18439 41.772285 0.213 42.03381 0.195 44.049442 12.787 44.051682 0.357 44.052849 0.275 58.064995 0.471 59.072815 1.781 70.06498 0.71 71.049171 0.159 84.080666 0.171 84.959496 0.955 86.059631 0.178 91.053925 0.263 96.080536 0.576 98.09623 0.496 100.07534 0.204 114.09127 10.738 115.054344 0.218 116.106895 51.530998 116.115082 0.864 116.121864 0.51 116.125931 0.453 128.061996 0.507 141.069901 0.677 151.05426 0.32 152.062134 35.465 152.091354 0.254 165.037582 0.227 165.070053 35.771999 165.095215 0.174 165.102798 0.245 166.077942 12.876 167.052048 0.66 167.059128 0.323 167.085754 100.0 167.11235 0.692 167.118881 0.807 167.12822 0.239 167.137695 0.155 169.065033 1.83 179.060852 0.345 282.186371 1.607 END IONS BEGIN IONS TITLE=CCMSLIB00010148164 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148164 SCANS=18440 41.770229 0.203 41.772385 0.141 70.54377 0.196 70.548714 0.195 114.091431 1.439 116.107368 0.213 162.973938 0.382 165.071365 0.416 166.078583 0.129 167.042572 0.187 167.052261 0.577 167.059586 0.301 167.0858 86.726997 167.112381 0.563 167.119064 0.633 167.128281 0.224 173.525085 0.131 180.984787 0.248 240.988342 0.132 250.097763 0.151 282.090454 0.183 282.10672 0.173 282.116028 0.282 282.127777 1.135 282.185791 100.0 282.244263 0.576 282.259064 0.714 282.279755 0.263 282.300079 0.139 END IONS BEGIN IONS TITLE=CCMSLIB00010148165 PEPMASS=282.185 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=MCE-DRUG NAME=diphenylpyraline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148165 SCANS=18441 41.770241 0.193 41.772457 0.213 70.54406 0.177 70.548592 0.15 114.091446 2.072 116.107399 0.439 152.062759 0.161 158.071503 0.198 162.973801 1.13 165.071152 0.617 166.078171 0.198 167.042679 0.202 167.052277 0.66 167.059448 0.326 167.085815 100.0 167.112366 0.671 167.119171 0.749 167.128128 0.257 173.5159 0.261 173.532898 0.23 180.98465 0.871 250.098145 0.186 282.09021 0.174 282.106781 0.156 282.116241 0.242 282.127777 1.072 282.185852 95.288002 282.244263 0.595 282.258972 0.695 282.279144 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010148166 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148166 SCANS=18442 42.03389 26.431999 44.049519 1.722 51.022949 2.027 53.038612 0.939 55.017872 0.734 57.027706 0.608 63.022923 3.163 65.038567 2.325 75.022896 0.357 77.038536 2.115 78.046371 2.9 79.054176 17.357 87.02298 0.377 89.038528 3.347 90.046333 1.386 91.054184 23.764999 92.062027 0.561 93.069839 1.665 94.041283 0.373 95.049103 10.641 98.015129 0.433 102.046333 0.87 103.054184 8.337 104.049469 1.281 104.062019 5.086 105.033485 1.568 105.044701 1.733 105.069839 5.05 106.065033 57.698002 106.067329 0.363 106.069351 0.5 107.049118 21.176001 107.085457 1.301 108.056915 0.342 109.064743 1.031 114.046379 0.513 115.054214 19.716 116.062035 4.061 117.05732 0.384 117.069862 9.604 118.041298 2.043 118.065132 1.901 119.049095 5.098 119.083023 0.333 119.085541 15.789 120.056961 2.154 120.075661 0.35 120.080704 89.728996 120.082817 0.882 120.085823 0.663 120.08847 1.353 121.064735 8.329 122.072586 1.515 127.054245 1.595 128.062057 14.737 129.069901 4.053 130.06517 1.318 131.049133 9.935 131.072906 1.837 132.056976 10.647 132.080688 4.19 133.064804 3.813 134.060028 0.827 134.072647 5.481 135.044083 6.433 135.067886 0.758 135.08046 2.059 136.052139 0.944 142.041367 0.554 143.049133 2.327 144.057022 8.793 144.080627 0.418 145.064804 9.057 146.060028 12.916 146.072632 10.465 147.044006 0.584 147.067734 0.557 147.080429 39.965 147.083145 0.46 148.075638 15.034 149.059753 3.757 149.689072 0.404 149.698807 0.667 149.705383 0.626 149.711105 2.355 149.714493 1.791 149.716614 2.03 149.720062 0.852 149.722641 2.269 149.728882 0.458 149.734573 0.488 149.744568 0.366 149.748123 0.339 149.769943 0.34 150.04631 0.375 150.067581 12.724 150.091278 1.02 151.038788 0.71 151.075394 5.428 152.061996 0.578 153.051117 2.292 155.049103 0.345 155.060364 3.388 157.07608 2.522 158.072678 6.518 159.04184 4.466 159.044144 4.305 159.067841 0.79 159.080521 13.297 160.07579 3.302 161.059738 3.906 161.083588 20.629 162.055084 1.02 162.067612 1.389 162.091446 0.537 163.054321 0.6 163.075485 3.722 164.043274 0.487 164.083374 9.052 165.05127 0.856 165.069992 1.645 165.082993 0.443 165.091156 55.639 166.098785 0.728 170.052933 0.447 173.05983 0.324 173.52002 2.288 173.524597 1.485 173.526733 0.527 173.529221 1.215 174.067734 13.03 174.091614 1.503 175.063339 0.355 175.075607 29.261 175.099136 1.543 175.101791 0.903 176.062134 0.63 176.07074 1.797 176.083496 8.425 177.051239 0.427 177.069824 0.32 177.078613 0.903 177.091156 28.115999 177.095703 0.377 177.102554 31.167999 178.077759 1.707 178.086411 2.026 178.09903 10.55 179.107025 4.179 180.062027 1.237 183.04158 0.461 185.057953 0.91 186.052872 0.461 187.054184 0.858 187.060623 3.128 188.062408 0.396 188.083206 1.174 189.069992 2.472 189.091141 52.707001 190.077698 0.494 190.086288 1.072 190.098999 100.0 190.108749 0.606 191.066833 0.672 191.085739 0.632 191.094193 0.737 192.102097 6.797 200.062195 1.002 200.068466 5.996 204.101959 0.387 206.117996 5.806 214.085083 0.798 253.122574 0.741 266.118347 0.811 303.101196 1.386 305.115753 0.876 317.113983 0.381 331.151794 0.934 334.119141 1.725 336.135223 0.843 337.14267 0.74 348.134949 0.75 349.14212 13.893 350.136444 0.453 351.158081 2.166 364.154236 1.006 365.160858 22.902 454.200348 5.643 482.19516 0.875 513.143982 0.629 513.237549 31.709 END IONS BEGIN IONS TITLE=CCMSLIB00010148167 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148167 SCANS=18443 42.033749 1.333 57.027706 0.677 79.053902 1.401 91.053925 5.017 105.069733 1.75 106.064934 59.187 107.048767 1.01 115.054359 1.686 117.069702 1.838 118.065216 2.118 119.085472 2.019 120.080666 100.0 120.08847 1.508 121.06459 2.554 129.069992 1.058 132.080688 4.67 133.064865 2.21 135.080612 1.34 136.052139 1.052 143.048981 1.05 144.057449 0.872 145.064987 1.334 146.072769 4.127 147.080521 10.511 148.075714 14.855 149.059845 1.821 150.067566 3.957 151.075409 6.05 153.051407 0.942 158.072632 2.614 159.041946 4.977 159.080612 13.126 160.075897 2.574 161.059708 2.836 161.083649 10.734 162.067825 0.83 163.075638 3.631 164.08342 10.088 165.091263 19.246 166.098618 0.811 173.519592 2.55 173.524734 1.422 173.529221 1.354 174.067978 7.556 174.091751 1.371 175.07576 32.611 175.098816 0.965 175.101791 1.007 176.083755 7.214 177.091385 14.223 177.10257 34.736 178.099152 11.142 179.107025 4.657 185.057953 1.014 187.060837 2.885 188.08316 1.151 189.091385 39.827 190.099228 72.744003 192.102188 7.575 200.068619 6.28 206.118225 5.223 214.085083 0.889 253.122574 0.826 266.118347 0.904 303.101196 1.544 305.116333 0.976 331.151794 1.041 334.119141 1.922 336.135223 0.94 337.14267 0.824 348.134949 0.836 349.14212 15.484 351.158081 2.414 364.154236 1.121 365.160919 25.524 454.200348 6.289 482.19516 0.975 513.143982 0.7 513.237549 35.339001 END IONS BEGIN IONS TITLE=CCMSLIB00010148168 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148168 SCANS=18444 42.033749 1.333 79.053902 1.401 91.053925 5.017 105.069733 1.75 106.064911 59.187 107.048767 1.01 115.054359 1.686 117.069702 1.838 118.065216 2.118 119.085472 2.019 120.080658 100.0 120.08847 1.508 121.06459 2.554 129.069992 1.058 132.080734 1.456 133.064865 2.21 135.080612 1.34 136.052139 1.052 143.048981 1.05 144.057449 0.872 145.064987 1.334 146.072769 4.127 147.080521 10.511 148.075729 14.855 149.059845 1.821 150.067566 3.957 151.075485 5.795 153.051407 0.942 158.072632 2.614 159.041946 4.977 159.080612 13.126 160.075897 2.574 161.059708 2.836 161.083649 10.734 162.067825 0.83 163.075638 3.631 164.08342 10.088 165.091263 14.888 173.519592 2.55 174.067978 7.556 174.091751 1.371 175.07576 32.611 175.098816 0.965 175.101791 1.007 176.083725 7.214 177.091385 14.223 178.099228 11.142 179.107086 4.141 185.057449 1.003 187.060837 2.885 188.08316 1.151 189.091415 39.827 190.099304 72.744003 192.102219 7.575 200.068665 6.28 206.118271 5.223 214.085083 0.889 266.118347 0.904 303.101196 1.544 305.116333 0.976 334.119537 1.922 END IONS BEGIN IONS TITLE=CCMSLIB00010148169 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148169 SCANS=18445 106.064987 33.77 120.080719 28.493 132.080734 8.591 148.075684 13.715 151.075363 11.13 165.091263 35.407001 166.098618 1.493 173.529221 2.49 176.084 1.635 177.1026 63.903 178.099045 12.641 179.106979 8.567 185.058456 1.866 189.091293 23.4 190.099152 100.0 192.102112 7.519 200.068466 3.876 206.118149 4.465 253.122574 1.52 331.151794 1.914 334.118713 3.21 336.135223 1.729 337.14267 1.517 348.134949 1.537 349.142242 28.485001 351.157776 4.441 364.154236 2.062 365.160889 46.956001 454.200653 11.57 482.195068 1.794 513.238159 13.969 END IONS BEGIN IONS TITLE=CCMSLIB00010148170 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148170 SCANS=18446 57.027706 1.917 106.065002 5.21 120.080734 4.417 132.080536 4.458 148.075607 2.318 151.075165 2.622 165.091217 12.566 173.524734 4.023 177.102509 34.333 178.098877 2.493 189.091599 2.346 190.098999 19.341999 349.141846 21.663 351.158997 2.389 365.16098 27.809 454.199707 8.061 482.195282 1.908 513.143982 1.982 513.237427 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148171 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148171 SCANS=18447 41.038654 3.277 42.033905 1.056 43.017864 5.348 44.049545 2.753 45.03355 1.899 45.057358 0.351 46.065197 0.66 53.038631 0.272 55.041687 1.186 55.054234 1.632 56.049526 0.348 57.033527 0.775 57.057308 0.318 58.02874 1.37 58.065121 8.564 59.049152 8.135 68.049446 1.385 69.033478 2.072 70.065079 2.368 71.049072 0.314 71.072922 0.78 72.044319 0.371 72.080742 0.81 73.052177 13.951 73.064835 0.447 79.054169 0.439 80.049446 0.563 81.057281 0.832 81.069885 0.821 82.065086 0.477 83.049011 11.154 83.07299 0.521 84.080704 2.67 85.028404 0.646 85.064713 0.621 86.060028 0.888 86.096382 0.452 87.044029 5.632 87.067856 0.497 88.075638 25.146999 96.08075 3.586 98.060036 0.664 98.096397 9.867 99.043839 0.92 100.075653 3.741 101.059555 13.736 101.083496 3.26 102.09137 0.256 109.064667 0.473 111.044075 0.189 112.075699 0.92 114.091331 3.439 115.099167 4.282 116.070587 11.329 116.106995 0.65 126.091347 1.234 127.075279 7.621 128.062088 0.373 128.106979 0.428 130.086304 0.514 132.101868 9.761 143.070541 0.828 145.085922 6.573 149.711975 0.307 149.715485 0.642 149.719727 0.228 156.10199 9.571 158.117035 0.385 165.069931 0.239 172.0979 0.622 173.520737 1.184 173.523682 1.428 173.526962 1.0 174.077988 0.743 174.103745 0.399 174.105835 0.302 174.112701 100.0 174.121506 0.364 174.148239 0.626 192.12355 0.431 232.155243 0.974 276.181915 0.347 318.192383 0.795 END IONS BEGIN IONS TITLE=CCMSLIB00010148172 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148172 SCANS=18448 43.017799 5.348 55.054119 0.945 58.028618 0.491 58.064972 2.193 59.049053 0.727 70.064873 0.703 73.05204 2.786 73.064835 0.447 81.069939 0.522 83.048958 11.154 84.080566 1.523 85.028458 0.45 85.064682 0.621 87.043907 0.763 88.0755 7.459 98.096283 4.443 99.043839 0.92 100.075554 2.001 101.059555 13.736 101.083412 1.031 109.064667 0.473 112.075653 0.329 114.091293 1.47 115.099075 1.043 116.070518 4.287 126.091476 0.394 127.075279 7.621 130.08638 0.514 132.101852 9.761 143.070541 0.828 145.085922 6.573 156.102005 8.783 158.117035 0.385 172.0979 0.622 173.520691 1.184 173.524551 1.428 173.526962 1.0 174.077988 0.743 174.112762 100.0 174.148239 0.626 192.12355 0.431 232.155243 0.974 276.181915 0.347 318.192383 0.795 END IONS BEGIN IONS TITLE=CCMSLIB00010148173 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148173 SCANS=18449 43.017826 5.446 55.054096 12.67 58.028618 6.587 58.06496 29.405001 59.048985 9.746 70.064873 9.423 73.052032 37.353001 81.069969 6.231 83.04892 72.838997 84.080482 9.608 87.043747 10.236 88.075478 100.0 98.096237 24.986 100.07547 11.004 101.059555 12.878 101.083427 6.454 114.091225 12.682 115.09919 5.332 116.070427 19.771999 132.101593 9.498 156.10199 6.887 173.522034 5.879 173.524261 6.024 174.112656 15.045 END IONS BEGIN IONS TITLE=CCMSLIB00010148174 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148174 SCANS=18450 43.017811 5.348 55.05415 0.598 58.064991 1.33 59.049206 0.318 73.052048 0.982 73.064835 0.447 81.069908 0.522 83.048988 11.154 84.080605 1.523 85.028458 0.45 85.064682 0.621 87.044228 0.39 88.075531 6.503 98.096298 4.443 99.043839 0.92 100.075592 2.001 101.059586 13.736 101.083405 1.031 109.064667 0.473 112.075653 0.329 114.091331 1.47 115.09903 1.043 116.070557 4.287 126.091476 0.394 127.075317 7.621 130.08638 0.514 132.101898 9.761 143.070541 0.828 145.085968 6.573 156.102036 8.783 158.117035 0.385 172.0979 0.622 173.520203 1.184 173.524673 1.409 174.077988 0.743 174.112778 100.0 174.148239 0.626 192.12355 0.431 232.155243 0.974 276.181915 0.347 318.192261 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010148175 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148175 SCANS=18451 43.017704 2.529 83.048843 3.888 101.05938 8.012 127.075104 8.008 132.101715 7.131 145.0858 10.527 156.101608 2.496 173.524536 6.19 173.526962 4.333 174.112671 100.0 318.192474 3.445 END IONS BEGIN IONS TITLE=CCMSLIB00010148176 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148176 SCANS=18452 43.017826 5.446 55.05407 12.67 58.028618 6.587 58.064957 29.405001 59.048939 9.746 70.064873 9.423 73.052032 37.353001 81.069969 6.231 83.048904 72.838997 84.080452 9.608 87.04377 10.236 88.075462 100.0 98.096237 24.986 100.075356 11.004 101.059441 12.878 101.083427 6.454 114.091003 12.682 115.09919 5.332 116.070473 19.771999 132.101593 9.498 156.10199 6.887 173.524261 6.024 174.112595 15.045 END IONS BEGIN IONS TITLE=CCMSLIB00010148177 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148177 SCANS=18453 43.017864 5.348 55.05415 0.598 58.065063 1.33 59.049206 0.318 73.052155 0.982 73.064835 0.447 81.069908 0.522 83.049088 11.154 84.080658 1.523 85.028534 0.45 85.064682 0.621 87.044228 0.39 88.07563 6.503 98.09639 4.443 99.0439 0.92 100.075684 2.001 101.059685 13.736 101.083557 1.031 109.064667 0.473 112.075653 0.329 114.091454 1.47 115.099129 1.043 116.070671 4.287 126.091476 0.394 127.075432 7.621 130.086349 0.514 132.10202 9.761 143.070633 0.828 145.08606 6.573 156.102188 8.783 158.117035 0.385 172.0979 0.622 173.520203 1.184 174.077988 0.743 174.112885 100.0 174.148788 0.626 192.12355 0.431 232.155273 0.974 276.181915 0.347 318.192261 0.636 END IONS BEGIN IONS TITLE=CCMSLIB00010148178 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=MCE-DRUG NAME=Tylosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 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=3 SPECTRUMID=CCMSLIB00010148178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148178 SCANS=18454 43.017696 2.921 83.048859 4.973 101.059418 8.477 127.075066 9.396 132.101639 5.455 145.085815 10.296 156.101334 2.681 173.526962 6.068 174.112671 100.0 318.193817 3.115 END IONS BEGIN IONS TITLE=CCMSLIB00010148186 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148186 SCANS=18462 41.038666 0.497 43.017899 2.084 51.022949 0.562 53.038643 0.353 55.017742 0.934 55.054157 11.025 57.033421 16.389 57.036652 0.432 57.069798 5.492 59.049084 1.487 67.054092 6.182 69.033318 1.158 69.069733 7.336 71.049026 2.51 71.085258 0.612 73.064621 0.814 77.038521 0.443 79.054115 3.093 81.069763 10.835 83.049011 3.126 83.085419 3.913 85.028313 0.533 85.064713 2.45 91.054176 3.452 93.069809 11.571 95.049049 1.222 95.085434 22.900999 95.091843 0.386 97.064659 0.855 97.10112 2.738 99.044083 1.367 99.08033 1.674 101.059746 3.301 103.054207 0.467 105.069855 6.033 107.085457 10.457 107.094025 0.408 109.064774 1.851 109.101151 8.938 111.080452 5.012 111.116417 0.462 113.096069 12.107 115.054222 0.818 116.062057 0.379 117.069862 1.201 118.077805 0.239 119.049477 0.551 119.085503 4.265 121.064728 4.284 121.101158 9.155 123.080406 2.714 123.116829 6.56 125.096123 2.034 127.07547 0.282 127.111816 1.458 128.062027 0.306 129.069839 0.749 129.091095 0.788 130.077698 0.986 131.085587 1.947 133.101227 18.757999 135.080612 0.82 135.116867 6.806 137.096222 3.569 137.132553 8.567 139.111816 2.853 141.09108 4.423 143.085663 0.424 144.057007 0.359 145.064499 0.554 145.101257 2.59 147.043854 0.823 147.080551 2.48 147.116928 2.442 149.060059 0.784 149.096237 3.314 149.132584 2.821 149.692062 0.214 149.698959 0.3 149.705551 0.665 149.709991 0.814 149.713058 0.859 149.71637 1.256 149.719116 0.528 149.721848 0.715 149.72435 0.179 149.72612 0.765 149.729614 0.395 149.733292 0.259 149.736832 0.226 151.111847 9.967 151.125946 0.343 151.148468 0.794 153.127502 0.985 155.085663 0.506 155.106781 0.288 155.143143 1.678 157.101166 0.547 158.072662 0.8 159.080811 1.814 159.116928 2.633 161.059784 0.417 161.09642 1.535 161.132584 3.366 163.039658 0.331 163.075516 0.808 163.11174 1.115 163.148239 2.86 165.054916 4.79 165.12764 1.569 167.143219 0.922 169.122131 0.456 171.08078 0.503 172.088623 0.613 172.125443 0.343 173.060776 0.463 173.096558 3.119 173.132828 1.668 173.51828 0.846 173.521622 0.866 173.523849 0.983 173.527512 0.901 175.076065 0.398 175.111954 1.109 175.148499 2.038 177.12767 1.101 177.164032 5.585 179.14328 5.31 181.12236 0.516 181.158844 1.482 183.138199 2.842 185.096527 0.394 187.07605 1.106 187.112244 2.836 189.091843 0.337 191.106949 1.333 191.143692 0.345 191.179626 2.246 193.102631 0.664 193.15889 0.816 195.174545 5.43 196.088577 0.83 197.153748 2.015 199.075897 0.458 201.091431 2.118 201.128189 0.967 201.148911 0.583 201.164032 5.268 203.143234 0.493 203.180084 0.704 205.0867 0.932 205.195328 0.482 209.190414 1.455 211.112564 1.729 211.169373 1.239 213.127762 0.792 215.179474 0.49 219.102005 4.593 219.174683 22.150999 221.153595 0.72 223.169464 0.416 229.123062 2.204 231.138657 1.472 233.190536 1.323 237.128433 0.668 237.185242 100.0 237.240891 0.597 239.107407 0.383 245.226593 3.923 247.133179 1.244 251.20079 3.974 255.19577 18.812 257.117767 1.178 261.221649 1.078 263.237183 4.387 275.128357 2.45 279.232635 2.217 281.248016 11.03 289.21698 0.897 301.180542 0.732 301.253357 1.923 307.227325 1.552 319.191162 1.145 319.263641 13.023 325.236664 0.566 337.274109 26.254999 537.358032 0.667 555.367615 1.667 573.379456 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010148187 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148187 SCANS=18463 41.038658 0.321 43.01778 1.057 53.038651 0.353 55.017685 0.934 55.054081 11.025 57.033352 16.389 57.036652 0.432 57.069725 5.492 59.048962 1.487 67.054016 6.182 69.033272 1.158 69.069664 7.336 71.048965 2.51 71.085258 0.612 73.064621 0.814 77.038437 0.331 79.054008 3.093 81.069702 10.835 83.048943 3.126 83.085342 3.913 85.028313 0.533 85.064682 2.45 91.054077 3.004 93.069748 11.571 95.048866 1.222 95.085388 22.900999 95.091843 0.386 97.064613 0.855 97.101067 2.738 99.044044 1.367 99.080231 1.674 101.059677 1.343 105.069801 6.033 107.085396 10.457 107.094025 0.408 109.064766 1.851 109.101105 8.938 111.080406 5.012 111.116417 0.462 113.096031 12.107 117.069832 0.552 119.049477 0.551 119.085487 4.265 121.064728 4.284 121.101128 9.155 123.080383 2.714 123.116783 6.56 125.09613 2.034 127.111824 1.458 129.09108 0.788 131.085602 1.947 133.101257 18.757999 135.080627 0.82 135.116852 6.806 137.096237 3.569 137.132568 8.567 139.111786 2.853 141.091095 4.423 143.08577 0.424 145.064423 0.554 145.101288 2.59 147.043854 0.823 147.080551 2.48 147.116974 2.442 149.060059 0.784 149.096329 3.314 149.132599 2.821 149.704803 0.665 149.726364 0.765 151.111862 9.967 151.125946 0.343 151.148529 0.794 153.127533 0.985 155.085739 0.506 155.143143 1.678 157.101151 0.547 158.072708 0.8 159.080811 1.814 159.116989 2.633 161.059784 0.417 161.09642 1.535 161.132614 3.366 163.039658 0.331 163.075516 0.808 163.111633 1.115 163.148224 2.86 165.054916 4.79 165.12764 1.569 167.143204 0.922 169.12178 0.456 171.08078 0.503 172.088623 0.613 172.125443 0.343 173.060776 0.463 173.096634 3.119 173.132935 1.668 173.51828 0.846 173.521393 0.866 173.52832 0.901 175.076065 0.398 175.111969 1.109 175.14856 2.038 177.127823 1.101 177.164062 5.585 179.143356 3.843 181.12236 0.516 181.158829 1.482 183.138199 2.842 185.096527 0.394 187.07605 1.106 187.112244 2.836 189.091843 0.337 191.106995 1.333 191.143692 0.345 191.179672 2.246 193.102631 0.664 193.158859 0.816 195.174561 5.43 196.088577 0.83 197.153732 2.015 199.075897 0.458 201.091751 1.785 201.128189 0.967 201.148911 0.583 201.164078 5.268 203.143234 0.493 203.180084 0.704 205.0867 0.932 205.195328 0.482 209.190414 1.455 211.112564 1.729 211.169373 1.239 213.127762 0.792 215.179214 0.49 219.102112 4.593 219.174698 22.150999 221.153595 0.72 223.169464 0.416 229.123062 2.204 231.138657 1.472 233.190536 1.323 237.128433 0.668 237.185257 100.0 237.240891 0.597 239.107407 0.383 245.226593 3.923 247.133179 1.244 251.20079 3.974 255.19577 18.812 257.117767 1.178 261.221649 1.078 263.237183 4.387 275.128357 2.45 279.232635 2.217 281.248016 11.03 289.21698 0.897 301.180542 0.732 301.253357 1.923 307.227325 1.552 319.191162 1.145 319.263672 13.023 325.236664 0.566 337.274109 26.254999 537.358032 0.667 555.367615 1.667 573.379456 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010148188 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148188 SCANS=18464 41.038658 1.403 43.01778 4.617 53.038651 1.543 55.017685 4.076 55.054081 48.140999 57.03334 71.564003 57.036652 1.885 57.069725 23.982 59.048962 6.494 67.054016 26.996 69.033272 5.058 69.069664 32.032001 71.048965 10.962 71.085258 2.674 73.064621 3.555 77.038437 1.445 79.054008 13.507 81.069702 47.311001 83.048943 13.652 83.085342 17.087 85.028313 2.327 85.064598 10.699 91.054077 13.116 93.069733 50.525002 95.048866 5.337 95.085373 100.0 95.091843 1.683 97.064613 3.735 97.101021 11.957 99.043991 5.969 99.080231 7.312 101.059677 5.864 105.069801 26.344 107.085396 45.660999 107.094025 1.783 109.064766 8.084 109.101082 39.029999 111.080376 21.885 111.116417 2.018 113.095978 52.867001 117.069832 2.41 119.049477 2.408 119.085487 18.624001 121.064728 18.704 121.101135 39.978001 123.080383 11.849 123.116768 28.645 125.096115 8.88 127.112274 1.486 131.085602 8.503 133.101257 81.910004 135.080627 3.579 135.116867 29.719999 137.096207 15.584 137.132645 27.469999 139.111786 12.457 141.091217 5.657 143.08577 1.853 145.064423 2.418 145.101288 11.31 147.043854 3.593 147.080566 10.83 147.116913 10.663 149.060059 3.421 149.096313 14.473 149.132614 12.32 151.111893 43.522999 151.125946 1.499 151.148575 3.468 153.12764 4.3 155.085739 2.207 155.143158 3.755 157.101151 2.39 158.072708 3.494 159.080811 7.922 159.116989 11.497 161.059784 1.819 161.09642 6.702 161.132751 14.697 163.039658 1.443 163.075729 3.527 163.111633 4.867 163.148376 6.125 165.054993 20.916 165.127762 5.793 167.143341 1.756 171.08078 2.195 172.088623 2.675 172.125443 1.499 173.060776 2.02 173.096634 13.62 173.132935 7.285 173.517197 2.569 173.521393 3.781 175.076065 1.738 175.112213 4.844 175.148651 8.897 177.127823 4.809 177.164322 14.635 179.143478 16.780001 185.096527 1.721 187.07605 4.829 187.112381 12.385 189.091843 1.472 191.107071 5.819 191.143692 1.508 191.180191 2.463 193.102631 2.898 193.159546 1.811 195.174805 6.37 196.088577 3.625 199.075897 2.001 201.091751 7.793 201.128189 4.221 201.164276 5.822 205.0867 4.07 211.112564 7.55 213.128174 2.17 215.178299 1.751 219.102524 5.058 219.175354 7.233 229.123352 9.624 237.186005 10.309 239.107407 1.672 247.13327 1.745 END IONS BEGIN IONS TITLE=CCMSLIB00010148189 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148189 SCANS=18465 85.064865 0.609 95.085396 0.551 99.044113 0.439 109.101166 1.29 111.080658 0.611 113.096115 3.594 123.11692 0.556 125.096153 0.587 127.111755 1.458 129.090988 0.387 133.101273 4.541 135.11673 0.555 137.096588 0.443 137.132584 4.617 139.111908 0.706 141.091125 1.791 147.117096 0.707 151.111862 2.775 153.127319 0.397 155.143204 0.893 161.132553 1.657 163.148163 1.515 165.127548 0.702 167.142883 0.538 173.518341 0.73 173.527451 0.901 175.111542 0.464 175.148712 0.804 177.164093 3.041 179.143311 0.703 181.122665 0.395 181.158661 0.525 183.138229 2.682 191.179733 1.718 193.158585 0.437 195.174637 2.133 197.153961 1.21 201.091782 0.484 201.164154 3.275 203.143677 0.405 203.180176 0.509 209.190536 1.36 211.169586 1.239 219.102173 4.303 219.174789 18.431 221.1539 0.447 223.169464 0.416 231.138809 1.472 233.191208 0.724 237.128433 0.668 237.185349 100.0 237.240997 0.597 245.226746 2.75 247.133286 0.606 251.201065 2.16 255.195862 18.812 257.118011 0.633 261.222382 0.519 263.237305 3.617 275.128448 2.092 279.233215 1.694 281.24823 8.545 289.217163 0.768 301.181793 0.433 301.253387 1.923 307.227539 1.552 319.191437 1.145 319.263794 13.023 325.236664 0.566 337.274231 26.254999 537.358887 0.667 555.367249 1.667 573.379456 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010148190 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148190 SCANS=18466 57.03363 0.845 85.064789 1.001 93.069931 0.978 95.085556 1.653 97.10128 0.719 99.044083 1.004 101.059685 0.511 107.085472 0.521 109.101189 2.311 111.080414 1.73 113.096085 6.211 121.101006 0.882 123.116806 1.382 125.096138 1.031 127.111786 1.482 129.091125 0.89 133.101227 9.398 135.116806 1.789 137.096176 0.905 137.132507 9.671 139.11174 1.537 141.091049 4.992 147.08046 0.676 147.117035 1.677 149.09642 0.574 149.132568 1.168 149.704803 0.75 149.726364 0.864 151.111816 6.914 151.148453 0.621 153.127518 0.999 155.143097 1.894 161.132492 3.15 163.075165 0.575 163.148178 3.229 165.054367 0.711 165.127579 1.772 167.143326 1.041 169.12178 0.515 173.518967 0.955 173.529358 0.861 175.111862 0.955 175.148346 1.59 177.16391 6.304 179.143158 2.3 181.122116 0.583 181.15889 1.672 183.138168 3.208 187.111679 0.733 191.10675 0.523 191.179489 2.535 193.158661 0.922 195.174469 6.13 197.153595 2.275 201.148911 0.658 201.163986 5.947 203.142883 0.557 203.180023 0.794 205.195328 0.545 209.190308 1.643 211.169144 1.309 213.127502 0.894 215.179962 0.553 219.101944 5.185 219.174561 25.004999 221.153412 0.813 229.12233 0.952 231.138489 1.574 233.19017 1.493 237.185135 100.0 237.240784 0.598 245.226486 4.428 247.133102 1.404 251.200653 4.486 255.195602 12.192 257.117615 1.329 261.221313 1.217 263.237061 4.952 275.128265 2.765 279.232178 2.503 281.247864 12.451 289.216797 1.013 301.179779 0.826 301.253326 1.541 307.226868 0.895 319.190643 0.635 319.263489 11.086 337.273743 12.042 537.357117 0.662 555.368774 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010148191 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148191 SCANS=18467 41.038658 1.403 43.01778 4.617 53.038651 1.543 55.017685 4.076 55.054081 48.140999 57.03334 71.564003 57.036652 1.885 57.069725 23.982 59.048962 6.494 67.054016 26.996 69.033272 5.058 69.069664 32.032001 71.048965 10.962 71.085258 2.674 73.064621 3.555 77.038437 1.445 79.054008 13.507 81.069702 47.311001 83.048943 13.652 83.085342 17.087 85.028313 2.327 85.064598 10.699 91.054077 13.116 93.069725 50.525002 95.048866 5.337 95.085373 100.0 95.091843 1.683 97.064613 3.735 97.101021 11.957 99.043991 5.969 99.080231 7.312 101.059677 5.864 105.069801 26.344 107.085396 45.660999 107.094025 1.783 109.064766 8.084 109.101089 39.029999 111.080376 21.885 111.116417 2.018 113.095993 52.867001 117.069832 2.41 119.049477 2.408 119.085487 18.624001 121.064728 18.704 121.101135 39.978001 123.080383 11.849 123.116768 28.645 125.096115 8.88 127.112274 1.486 131.085602 8.503 133.101257 81.910004 135.080627 3.579 135.116898 29.719999 137.096207 15.584 137.132645 27.469999 139.111786 12.457 141.091217 5.657 143.08577 1.853 145.064423 2.418 145.101288 11.31 147.043854 3.593 147.080566 10.83 147.116913 10.663 149.060059 3.421 149.096313 14.473 149.132614 12.32 151.111908 43.522999 151.125946 1.499 151.148575 3.468 153.12764 4.3 155.085739 2.207 155.143158 3.755 157.101151 2.39 158.072708 3.494 159.080811 7.922 159.116989 11.497 161.059784 1.819 161.09642 6.702 161.132751 14.697 163.039658 1.443 163.075729 3.527 163.111633 4.867 163.148376 6.125 165.054993 20.916 165.127762 5.793 167.143341 1.756 171.08078 2.195 172.088623 2.675 172.125443 1.499 173.060776 2.02 173.096634 13.62 173.132935 7.285 173.517197 2.569 175.076065 1.738 175.112213 4.844 175.148651 8.897 177.127823 4.809 177.164322 14.635 179.143478 16.780001 185.096527 1.721 187.07605 4.829 187.112381 12.385 189.091843 1.472 191.107071 5.819 191.143692 1.508 191.180191 2.463 193.102631 2.898 193.159546 1.811 195.174805 6.37 196.088577 3.625 199.075897 2.001 201.091751 7.793 201.128189 4.221 201.164276 5.822 205.0867 4.07 211.112564 7.55 213.128174 2.17 215.178299 1.751 219.102524 5.058 219.175354 7.233 229.123352 9.624 237.186005 10.309 239.107407 1.672 247.13327 1.745 END IONS BEGIN IONS TITLE=CCMSLIB00010148192 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148192 SCANS=18468 85.064865 0.609 95.085396 0.551 99.044113 0.439 109.101166 1.29 111.080658 0.611 113.096115 3.594 123.11692 0.556 125.096153 0.587 127.111755 1.458 129.090988 0.387 133.101273 4.541 135.11673 0.555 137.096588 0.443 137.132584 4.617 139.111908 0.706 141.091125 1.791 147.117096 0.707 151.111862 2.775 153.127319 0.397 155.143204 0.893 161.132553 1.657 163.148163 1.515 165.127548 0.702 167.142883 0.538 173.527451 0.901 175.111542 0.464 175.148712 0.804 177.164093 3.041 179.143311 0.703 181.122665 0.395 181.158661 0.525 183.138229 2.682 191.179733 1.718 193.158585 0.437 195.174637 2.133 197.153961 1.21 201.091782 0.484 201.164154 3.275 203.143677 0.405 203.180176 0.509 209.190536 1.36 211.169586 1.239 219.102173 4.303 219.174759 18.431 221.1539 0.447 223.169464 0.416 231.138809 1.472 233.191208 0.724 237.128433 0.668 237.185333 100.0 237.240997 0.597 245.226746 2.75 247.133286 0.606 251.201065 2.16 255.195831 18.812 257.118011 0.633 261.222382 0.519 263.237305 3.617 275.128448 2.092 279.233215 1.694 281.248199 8.545 289.217163 0.768 301.181793 0.433 301.253387 1.923 307.227539 1.552 319.191437 1.145 319.263763 13.023 325.236664 0.566 337.2742 26.254999 537.358887 0.667 555.367249 1.667 573.379456 0.396 END IONS BEGIN IONS TITLE=CCMSLIB00010148193 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lasalocid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=BBMULGJBVDDDNI-OWKLGTHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148193 SCANS=18469 57.03363 0.845 85.064789 1.001 93.069931 0.978 95.085556 1.653 97.10128 0.719 99.044083 1.004 101.059685 0.511 107.085472 0.521 109.101189 2.311 111.080414 1.73 113.096085 6.211 121.101006 0.882 123.116806 1.382 125.096138 1.031 127.111786 1.482 129.091125 0.89 133.101257 9.398 135.116806 1.789 137.096176 0.905 137.132492 9.671 139.11174 1.537 141.091049 4.992 147.08046 0.676 147.117035 1.677 149.09642 0.574 149.132568 1.168 149.704803 0.75 149.726364 0.864 151.111832 6.914 151.148453 0.621 153.127518 0.999 155.143097 1.894 161.132492 3.15 163.075165 0.575 163.148178 3.229 165.054367 0.711 165.127579 1.772 167.143326 1.041 169.12178 0.515 173.529358 0.861 175.111862 0.955 175.148346 1.59 177.163925 6.304 179.143158 2.3 181.122116 0.583 181.15889 1.672 183.138168 3.208 187.111679 0.733 191.10675 0.523 191.179489 2.535 193.158661 0.922 195.174469 6.13 197.153595 2.275 201.148911 0.658 201.163986 5.947 203.142883 0.557 203.180023 0.794 205.195328 0.545 209.190308 1.643 211.169144 1.309 213.127502 0.894 215.179962 0.553 219.101944 5.185 219.174545 25.004999 221.153412 0.813 229.12233 0.952 231.138489 1.574 233.19017 1.493 237.18512 100.0 237.240784 0.598 245.226486 4.428 247.133102 1.404 251.200653 4.486 255.195633 12.192 257.117615 1.329 261.221313 1.217 263.237061 4.952 275.128265 2.765 279.232178 2.503 281.247864 12.451 289.216797 1.013 301.179779 0.826 301.253326 1.541 307.226868 0.895 319.190643 0.635 319.263458 11.086 337.273682 12.042 537.357117 0.662 555.368774 0.594 END IONS BEGIN IONS TITLE=CCMSLIB00010148207 PEPMASS=255.113 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=MCE-DRUG NAME=Eslicarbazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 INCHI=InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1 INCHIAUX=BMPDWHIDQYTSHX-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148207 SCANS=18483 149.69809 1.999 149.707016 2.82 149.713409 4.293 149.715652 8.806 149.723343 4.403 152.062027 1.885 165.069855 3.633 167.072876 3.425 173.519653 4.382 173.522644 3.138 173.52536 3.783 176.950897 8.092 178.065247 2.343 179.073074 18.068001 191.072922 2.922 192.080841 10.214 193.088669 29.156 194.096542 100.0 220.075989 2.308 237.102631 93.453003 END IONS BEGIN IONS TITLE=CCMSLIB00010148208 PEPMASS=255.113 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=MCE-DRUG NAME=Eslicarbazepine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 INCHI=InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1 INCHIAUX=BMPDWHIDQYTSHX-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148208 SCANS=18484 173.519653 8.71 176.950897 16.083 194.096497 44.847 237.102814 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148209 PEPMASS=529.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rocuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)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=3 SPECTRUMID=CCMSLIB00010148209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148209 SCANS=18485 43.017796 2.018 56.049374 1.011 58.064945 1.086 58.819977 1.039 58.823814 1.393 67.054062 1.534 68.049347 0.72 69.069855 0.906 70.064926 100.0 70.069199 1.29 70.071877 1.883 79.054077 1.633 81.069695 4.535 84.080605 0.859 86.059868 13.287 88.075493 26.356001 91.054047 2.743 93.069687 4.919 95.08532 4.575 96.080856 0.73 98.05986 0.76 98.096306 1.185 100.075516 20.497999 105.069756 6.352 107.08535 6.587 109.100983 2.388 110.096291 4.82 112.075546 3.725 112.111946 64.915001 112.119499 0.736 114.091347 1.193 117.069847 1.817 119.085388 4.63 121.101067 2.711 123.080147 0.822 126.091248 6.758 128.070557 1.238 129.070053 0.83 130.086456 0.733 131.085541 2.39 133.101105 4.267 135.116806 2.86 140.107285 1.571 142.086258 10.55 143.085571 2.306 145.101135 4.547 147.116806 6.836 149.132584 4.01 154.122635 1.569 155.085464 0.753 157.101181 3.339 159.116867 5.018 161.132553 9.522 166.122849 0.726 169.101028 0.743 171.116913 2.073 173.132751 2.724 173.518387 1.355 173.530853 1.271 175.148209 1.016 176.107361 1.254 178.122955 1.537 183.117294 1.568 185.132401 1.3 187.148483 1.106 190.123032 0.906 192.138687 2.11 197.133011 2.401 199.148102 1.79 201.164322 1.096 211.148621 1.177 213.1642 3.641 215.180389 1.295 253.195618 4.591 255.210449 1.146 271.207031 1.325 340.264618 3.903 358.274933 10.758 376.286255 3.194 413.317719 6.804 427.333588 2.011 429.349976 1.047 445.344757 0.942 487.354431 5.113 529.399475 59.102001 END IONS BEGIN IONS TITLE=CCMSLIB00010148210 PEPMASS=529.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rocuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)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=3 SPECTRUMID=CCMSLIB00010148210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148210 SCANS=18486 43.017796 2.018 56.049374 1.011 58.064945 1.086 67.054062 1.534 68.049347 0.72 69.069855 0.906 70.064926 100.0 70.069199 1.29 70.071877 1.883 79.054077 1.633 81.069695 4.535 84.080605 0.859 86.059868 13.287 88.075493 26.356001 91.054047 2.743 93.069687 4.919 95.08532 4.575 96.080856 0.73 98.05986 0.76 98.096306 1.185 100.075516 20.497999 105.069756 6.352 107.08535 6.587 109.100983 2.388 110.096291 4.82 112.075546 3.725 112.111946 64.915001 112.119499 0.736 114.091347 1.193 117.069847 1.817 119.085388 4.63 121.101067 2.711 123.080147 0.822 126.091248 6.758 128.070557 1.238 129.070053 0.83 130.086456 0.733 131.085541 2.39 133.101105 4.267 135.116806 2.86 140.107285 1.571 142.086258 10.55 143.085571 2.306 145.101135 4.547 147.116806 6.836 149.132584 4.01 154.122635 1.569 155.085464 0.753 157.101181 3.339 159.116867 5.018 161.132553 9.522 166.122849 0.726 169.101028 0.743 171.116913 2.073 173.132751 2.724 173.517303 0.966 175.148209 1.016 176.107361 1.254 178.122955 1.537 183.117294 1.568 185.132401 1.3 187.148483 1.106 190.123032 0.906 192.138687 2.11 197.133011 2.401 199.148102 1.79 201.164322 1.096 211.148621 1.177 213.1642 3.641 215.180389 1.295 253.195618 4.591 255.210449 1.146 271.207031 1.325 340.264618 3.903 358.274933 10.758 376.286255 3.194 413.317719 6.804 427.333588 2.011 429.349976 1.047 445.344757 0.942 487.354431 5.113 END IONS BEGIN IONS TITLE=CCMSLIB00010148211 PEPMASS=529.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rocuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)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=3 SPECTRUMID=CCMSLIB00010148211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148211 SCANS=18487 58.819977 1.759 58.823814 2.357 173.530853 2.151 529.399414 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148212 PEPMASS=529.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rocuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)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=3 SPECTRUMID=CCMSLIB00010148212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148212 SCANS=18488 112.111832 2.168 173.519165 3.887 529.399658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148213 PEPMASS=303.15 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=MCE-DRUG NAME=Priralfinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=BHJIBOFHEFDSAU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148213 SCANS=18489 40.987278 0.03 46.995052 0.029 50.01519 0.025 51.023026 0.062 53.038616 0.015 53.769768 0.082 53.773075 0.107 54.010044 0.019 55.017902 0.03 55.934418 0.019 56.005768 0.012 56.942219 0.014 56.964817 0.013 57.010395 0.02 57.013531 15.679 57.015614 0.067 58.997784 0.016 59.029182 4.979 59.031406 0.021 61.00732 0.056 61.010612 0.065 62.015129 0.364 62.018379 0.133 63.017841 0.012 63.022934 6.318 63.025364 0.028 65.038582 0.173 68.982117 0.03 69.013512 0.025 70.997772 0.014 72.93708 0.03 73.044853 0.016 73.937553 0.014 74.951355 0.028 76.030693 0.014 78.046387 0.067 79.02108 0.12 81.013512 1.159 82.021439 0.023 83.017967 0.012 83.02298 0.031 83.025574 0.072 83.029137 28.593 83.031387 0.48 83.034134 0.064 83.037376 0.026 83.039368 0.013 85.967087 0.027 86.992653 0.025 89.038589 2.536 89.0411 0.037 89.07061 0.028 91.054276 0.024 98.01506 0.014 101.998299 0.013 103.977631 0.095 107.029305 0.098 108.037048 0.066 108.965431 0.013 108.975792 0.014 109.012512 0.02 109.01738 0.018 109.020111 0.023 109.022331 0.02 109.027122 0.02 109.030113 0.031 109.033012 0.013 109.035095 0.185 109.037766 0.039 109.040108 0.386 109.044708 100.0 109.04821 1.022 109.051598 0.888 109.055641 0.043 109.058144 1.16 109.061836 0.855 109.064278 0.019 109.067238 0.306 109.072121 0.195 109.077286 0.131 109.08242 0.051 109.087608 0.061 109.09742 0.014 109.112045 0.015 110.048111 0.047 118.924751 0.015 119.001129 0.222 121.988205 0.087 122.015007 0.013 133.044724 0.078 133.948257 0.019 134.956131 0.022 137.011719 0.904 139.998749 0.018 144.036896 0.018 146.052643 0.02 146.996048 0.206 149.710648 0.013 149.713501 0.019 149.716019 0.053 149.718704 0.027 150.046341 0.046 150.071548 0.048 152.062241 0.022 153.949417 0.016 155.022339 0.257 159.060471 0.117 164.06221 0.013 165.006683 1.282 165.069946 0.12 170.052719 0.147 170.975967 0.055 171.060516 0.051 172.068436 0.023 173.522141 0.023 173.524628 0.032 174.046341 0.017 183.017349 0.16 187.091965 0.236 188.022903 0.018 196.068237 0.037 197.076431 0.031 215.03833 0.29 215.048416 0.28 215.087097 45.403999 215.124969 0.193 215.136292 0.301 215.150116 0.126 215.163696 0.063 216.091888 0.028 217.014038 0.038 223.944107 0.05 224.581131 0.03 224.947159 0.108 225.010559 0.564 225.148605 0.019 264.583771 0.066 303.150726 0.041 END IONS BEGIN IONS TITLE=CCMSLIB00010148214 PEPMASS=303.15 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=MCE-DRUG NAME=Priralfinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=BHJIBOFHEFDSAU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148214 SCANS=18490 53.769768 0.082 53.773075 0.107 57.013687 0.086 59.029175 0.084 61.010597 0.05 62.018238 0.054 63.022945 0.056 79.020889 0.06 83.02906 1.569 89.038391 0.148 89.07061 0.028 107.029419 0.078 108.036858 0.066 109.035355 0.185 109.044571 100.0 109.052254 0.888 109.058167 1.16 109.061867 0.855 109.067116 0.306 109.072227 0.195 109.077156 0.131 109.081978 0.051 109.087288 0.061 110.048225 0.047 119.001076 0.081 137.011795 0.493 146.995926 0.046 150.071564 0.048 155.022736 0.076 165.00679 0.317 170.976089 0.047 183.017578 0.043 187.092026 0.236 215.03833 0.29 215.048416 0.28 215.087097 45.403999 215.124969 0.193 215.136292 0.301 215.150116 0.126 215.163696 0.063 216.091888 0.028 217.014038 0.038 223.944107 0.05 224.947159 0.108 225.010605 0.564 264.583771 0.066 303.150726 0.041 END IONS BEGIN IONS TITLE=CCMSLIB00010148215 PEPMASS=303.15 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=MCE-DRUG NAME=Priralfinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=BHJIBOFHEFDSAU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148215 SCANS=18491 57.013653 0.086 59.029175 0.084 61.010597 0.05 62.018288 0.054 63.022945 0.056 79.020981 0.06 83.029037 1.569 89.038391 0.148 107.029396 0.078 108.036812 0.066 109.035355 0.185 109.044586 100.0 109.052185 0.888 109.058212 1.16 109.061852 0.855 109.067169 0.306 109.072395 0.195 109.077187 0.131 109.081993 0.051 109.087288 0.061 110.048225 0.047 119.001076 0.081 137.011795 0.493 155.022736 0.076 165.00679 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010148216 PEPMASS=303.15 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=MCE-DRUG NAME=Priralfinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=BHJIBOFHEFDSAU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148216 SCANS=18492 53.769756 0.177 53.773094 0.23 57.01379 0.061 79.020851 0.093 83.029579 0.064 89.07061 0.06 107.029617 0.095 108.036682 0.071 109.044662 100.0 109.052155 1.133 109.05822 1.127 109.062012 0.801 109.067436 0.376 109.072273 0.183 109.077118 0.111 146.995926 0.1 165.006927 0.325 170.976013 0.061 187.092087 0.476 215.038406 0.624 215.048523 0.604 215.087097 97.901001 215.125031 0.416 215.136292 0.649 215.150177 0.271 215.163681 0.135 216.091888 0.061 223.944107 0.107 224.94751 0.234 225.010666 1.215 264.584045 0.143 303.150726 0.089 END IONS BEGIN IONS TITLE=CCMSLIB00010148217 PEPMASS=303.15 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=MCE-DRUG NAME=Priralfinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 INCHIAUX=BHJIBOFHEFDSAU-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148217 SCANS=18493 53.769794 0.055 53.773037 0.074 62.018173 0.056 79.020805 0.074 83.029671 0.061 107.029305 0.078 108.037003 0.079 109.044487 100.0 109.052406 1.091 109.058083 1.413 109.061798 0.957 109.066856 0.394 109.071968 0.205 109.077126 0.106 109.081963 0.069 150.071564 0.067 165.006714 0.443 170.976135 0.066 183.017578 0.061 187.09198 0.329 215.038177 0.206 215.048172 0.16 215.087097 32.702999 215.124878 0.165 215.136307 0.232 215.150009 0.098 215.163712 0.057 217.014038 0.052 224.946503 0.078 225.010513 0.479 264.583466 0.081 END IONS BEGIN IONS TITLE=CCMSLIB00010148223 PEPMASS=387.127 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=MCE-DRUG NAME=Axitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ INCHIAUX=RITAVMQDGBJQJZ-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148223 SCANS=18499 51.022953 2.222 65.038544 1.543 77.038528 1.763 78.033714 4.048 79.054131 1.652 89.038513 1.459 92.049362 1.268 94.065102 1.289 95.048927 2.605 96.044228 8.61 103.054138 0.975 104.049324 25.358999 105.033318 4.023 105.069664 6.571 108.002731 0.874 109.010536 4.427 110.060059 1.997 116.049355 2.894 117.057159 6.097 134.059845 2.982 137.005432 5.632 149.713593 1.135 149.716568 4.255 149.71785 2.326 150.046432 0.975 151.00853 1.436 154.065033 1.381 163.054184 1.881 165.070007 0.84 166.032074 9.969 166.065033 1.105 167.073013 1.168 171.026321 6.038 173.079315 1.183 173.520111 1.568 173.523911 4.944 173.526932 1.428 174.046539 0.661 176.062119 4.005 184.034088 3.061 189.06987 1.871 191.072922 9.666 192.080811 11.691 193.064941 0.74 197.041901 5.814 198.037201 3.029 199.021317 1.179 208.03447 3.71 210.0914 0.813 212.02916 1.292 217.064789 2.525 219.06813 7.237 220.034241 1.26 221.04213 45.259998 222.037354 1.357 222.050385 3.393 222.10228 1.523 223.045258 2.828 224.062454 0.711 225.03717 2.823 226.032196 1.205 234.049988 1.08 249.037262 4.025 250.044968 8.311 253.042725 2.088 254.096436 0.658 256.115112 1.557 258.049957 1.184 266.096893 2.022 267.104736 6.503 268.112061 1.281 271.058014 1.689 272.065704 0.696 273.061218 3.746 278.09671 1.18 284.053101 1.205 285.061554 3.358 294.091949 5.642 295.099396 3.765 296.1073 1.357 297.061035 1.846 298.069092 10.544 299.076874 14.304 300.08429 5.983 309.061157 1.267 310.069214 9.168 311.077454 1.662 313.055634 1.118 326.063873 2.735 327.071472 4.275 328.079102 19.864 329.07428 0.884 354.069946 1.252 355.076874 0.8 356.084869 100.0 387.126953 35.127998 END IONS BEGIN IONS TITLE=CCMSLIB00010148224 PEPMASS=387.127 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=MCE-DRUG NAME=Axitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ INCHIAUX=RITAVMQDGBJQJZ-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148224 SCANS=18500 78.033478 1.849 95.048676 3.024 96.04406 8.528 104.049118 21.549 105.033211 4.671 105.069252 3.702 109.010384 2.044 110.060127 1.534 116.049255 1.831 117.056992 4.439 134.059784 3.462 137.005295 6.538 166.031906 4.675 167.072876 1.356 171.026306 2.073 173.079315 1.374 173.520111 1.82 173.528107 1.621 184.033875 2.627 191.072891 9.323 192.080826 13.572 197.041687 3.185 198.037064 2.209 208.034637 3.068 212.02916 1.5 217.064651 2.61 219.068237 7.518 221.042206 48.514 222.051056 1.887 222.10228 1.768 223.045364 2.499 225.037201 1.89 226.032089 1.365 249.037643 4.673 250.045135 9.648 253.042236 1.998 256.115112 1.808 266.097137 1.99 267.105103 7.55 268.111847 1.487 271.057892 1.732 273.061676 2.91 285.062256 3.899 294.092285 6.549 295.099396 4.371 296.107208 1.575 298.069397 8.648 299.077148 16.606001 300.08432 3.719 309.061218 1.465 310.069733 10.644 311.078827 1.53 326.064514 2.341 327.07196 4.963 328.079468 8.306 356.084839 100.0 387.126953 40.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010148225 PEPMASS=387.127 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=MCE-DRUG NAME=Axitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ INCHIAUX=RITAVMQDGBJQJZ-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148225 SCANS=18501 78.033478 3.811 95.048676 6.233 96.04406 17.577999 104.049126 44.417999 105.033211 9.628 105.069382 6.729 109.010384 4.214 110.060127 3.163 116.049255 3.775 117.056992 9.15 134.059784 7.136 137.005295 13.477 166.032166 9.637 167.072876 2.794 171.026306 4.272 173.079315 2.831 173.520111 3.752 184.033875 5.415 191.072891 19.216999 192.080826 27.976 197.041687 6.564 198.037064 4.554 208.034637 6.324 212.02916 3.093 217.064651 5.38 219.068237 15.496 221.042221 100.0 222.051056 3.89 223.045364 5.152 225.037201 3.895 226.032089 2.813 249.037643 9.632 250.045135 19.888 253.042236 4.119 266.097137 4.101 267.105103 15.562 268.111847 3.065 271.057892 3.57 273.061676 5.998 285.062256 8.036 294.092285 13.5 295.099396 9.009 296.107208 3.247 298.069397 17.825001 299.077148 34.229 300.08432 7.665 309.061218 3.019 310.069733 21.938999 311.078827 3.153 326.064514 4.825 327.07196 10.23 328.079834 9.27 356.085724 4.852 END IONS BEGIN IONS TITLE=CCMSLIB00010148226 PEPMASS=387.127 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=MCE-DRUG NAME=Axitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ INCHIAUX=RITAVMQDGBJQJZ-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148226 SCANS=18502 104.049034 2.85 105.069313 3.689 166.031799 4.456 173.528107 1.621 221.041992 2.823 222.10228 1.768 256.115112 1.808 328.079254 8.306 356.085144 100.0 387.127319 4.844 END IONS BEGIN IONS TITLE=CCMSLIB00010148227 PEPMASS=387.127 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=MCE-DRUG NAME=Axitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ INCHIAUX=RITAVMQDGBJQJZ-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148227 SCANS=18503 105.069077 5.544 166.031479 2.338 356.084351 100.0 387.126923 61.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010148233 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148233 SCANS=18509 41.516392 0.04 41.768326 0.148 42.020157 0.078 42.03389 0.062 44.049538 0.057 44.979378 0.168 45.987206 0.058 49.019295 0.208 51.022984 0.454 53.038647 0.136 54.033836 0.501 57.044708 0.069 61.007263 0.099 62.015095 0.428 63.022907 3.993 64.018188 0.066 65.038551 1.692 70.994949 0.439 72.002769 0.431 73.010597 0.162 74.005821 0.127 74.015091 0.074 75.022919 0.146 78.033829 1.697 86.01506 0.548 87.013657 0.518 87.022888 2.095 88.018127 0.239 88.021515 0.484 88.030708 0.192 89.038536 4.714 89.041023 0.072 90.033775 0.122 90.046379 0.252 91.054199 0.485 96.044388 2.754 98.015068 0.144 99.022881 0.204 100.021515 0.233 102.046341 0.123 110.015007 0.07 111.022903 0.189 112.030777 0.051 113.038544 5.369 113.040657 0.052 113.043144 0.056 114.02462 1.046 114.033798 0.477 114.046387 0.435 115.054214 5.236 115.056274 0.055 116.049446 0.268 116.061996 0.079 117.057274 0.386 118.041267 0.055 126.046371 0.114 127.032455 0.193 127.041634 0.068 128.040192 0.293 128.049454 0.179 128.062073 0.099 129.047989 3.197 129.050186 0.042 132.044327 0.049 132.056946 0.167 137.038589 0.578 138.046417 0.721 139.047821 0.133 139.054214 22.739 139.060242 0.197 139.062317 0.075 140.049484 5.341 140.058792 0.042 140.062042 6.743 140.06842 0.056 141.057327 0.192 141.06987 6.666 141.073273 0.041 141.076233 0.041 142.06514 0.146 144.044449 0.099 145.064835 0.048 146.060043 0.149 149.704514 0.042 149.712173 0.08 149.715546 0.268 149.718704 0.154 149.722183 0.053 149.726074 0.054 150.046432 0.076 153.057281 0.719 164.049606 0.115 165.05748 0.205 166.057556 0.112 166.065247 18.156 166.073532 0.153 166.07579 0.04 167.057388 0.059 167.059937 0.061 167.062256 0.151 167.064682 0.39 167.072998 74.084 167.081375 0.583 167.083694 0.196 167.086212 0.094 167.088654 0.078 167.090759 0.047 168.069977 0.1 168.072388 0.245 168.076492 0.04 168.080841 32.743 168.089249 0.209 168.091705 0.092 168.093903 0.041 169.064713 0.099 169.084167 0.047 170.060013 0.091 173.517883 0.099 173.522125 0.125 173.524872 0.147 173.526901 0.045 173.529724 0.087 184.075882 0.158 195.068253 0.086 196.032883 0.286 196.042755 0.153 196.053299 0.047 196.059174 0.152 196.061966 0.262 196.065094 0.741 196.067322 0.476 196.075729 100.0 196.086319 0.663 196.089401 0.221 196.092682 0.072 196.095337 0.11 196.098282 0.042 196.117905 0.308 196.129562 0.118 197.079224 0.114 208.021027 1.353 322.101776 0.119 324.116486 1.734 403.08905 0.407 END IONS BEGIN IONS TITLE=CCMSLIB00010148234 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148234 SCANS=18510 49.017406 0.191 49.019894 0.244 54.03384 0.529 74.005806 0.28 100.021484 0.239 127.032478 0.425 128.040176 0.647 129.047897 3.27 141.069916 0.979 167.073044 9.818 168.080795 19.966999 173.517883 0.219 173.526611 0.247 173.529724 0.191 196.032883 0.631 196.042755 0.338 196.075653 100.0 196.117905 0.679 196.129562 0.26 197.079361 0.179 208.021088 1.459 322.101776 0.263 324.116486 3.826 403.08905 0.898 END IONS BEGIN IONS TITLE=CCMSLIB00010148235 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148235 SCANS=18511 49.017395 0.231 54.03384 0.694 74.005806 0.367 100.021484 0.313 127.032478 0.558 128.040253 0.848 129.048035 2.018 141.069916 1.284 167.073059 12.874 168.080795 26.181999 173.52742 0.242 196.075668 100.0 196.117798 0.704 196.129761 0.261 208.021042 1.58 END IONS BEGIN IONS TITLE=CCMSLIB00010148236 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148236 SCANS=18512 49.019894 0.244 128.039993 0.232 129.047745 3.27 167.072815 0.221 168.080887 0.429 173.517883 0.219 173.529724 0.191 196.032883 0.631 196.042755 0.338 196.075668 100.0 196.117889 0.679 196.129486 0.26 208.02121 1.459 322.101837 0.263 324.117981 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010148237 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148237 SCANS=18513 49.017414 0.23 129.048019 3.719 173.526001 0.297 196.075638 100.0 196.117996 0.721 196.12944 0.222 197.079361 0.215 208.02092 0.917 322.101685 0.289 324.116333 4.606 403.08905 1.081 END IONS BEGIN IONS TITLE=CCMSLIB00010148238 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148238 SCANS=18514 49.017395 0.231 54.03384 0.694 74.005806 0.367 100.021484 0.313 127.032478 0.558 128.040253 0.848 129.048035 2.018 141.069916 1.284 167.073059 12.874 168.080795 26.181999 173.52742 0.242 196.075653 100.0 196.117798 0.704 196.129761 0.261 208.021042 1.58 END IONS BEGIN IONS TITLE=CCMSLIB00010148239 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148239 SCANS=18515 49.019894 0.244 128.039993 0.232 129.04776 3.27 167.072815 0.221 168.080887 0.429 173.517883 0.219 196.032883 0.631 196.042755 0.338 196.075653 100.0 196.117889 0.679 196.129486 0.26 208.02121 1.459 322.101837 0.263 324.117981 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010148240 PEPMASS=403.089 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=MCE-DRUG NAME=Pritelivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148240 SCANS=18516 49.017414 0.23 129.048035 3.719 196.075623 100.0 196.117996 0.721 196.12944 0.222 197.079361 0.215 208.02092 0.917 322.101685 0.289 324.116302 4.606 403.08905 1.081 END IONS BEGIN IONS TITLE=CCMSLIB00010148241 PEPMASS=1119.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Emodepside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C INCHI=InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 INCHIAUX=ZMQMTKVVAMWKNY-YSXLEBCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148241 SCANS=18517 41.038612 2.877 42.03384 1.09 43.054283 3.433 44.049496 2.498 45.033512 2.463 55.017822 4.317 55.054195 0.923 56.049458 6.289 57.057289 1.84 58.028713 6.99 58.065098 5.594 65.038582 0.717 66.046318 0.979 77.03849 0.914 78.04631 1.635 79.054138 5.016 80.049408 1.254 81.057213 1.944 88.039108 2.195 89.038467 2.014 90.046333 12.56 91.054077 10.067 94.065033 1.265 95.049049 2.192 96.080643 0.878 98.096367 0.717 100.111961 23.073 103.054146 2.542 104.061966 5.342 105.069748 6.333 112.075592 14.924 115.054062 1.133 116.049385 0.728 116.070473 1.132 117.057205 4.382 118.064987 3.475 130.065033 1.007 131.07283 0.744 132.080658 9.15 140.070526 48.412998 144.080292 1.711 144.101913 1.539 146.117981 1.514 149.690506 1.332 149.701233 2.277 149.710464 1.198 149.712906 2.515 149.717316 3.371 149.722 4.029 149.7332 2.249 154.122589 15.763 171.091599 1.191 172.076111 2.285 172.133392 26.024 173.518478 5.097 173.5224 6.419 173.52478 6.743 173.527527 1.49 176.107071 90.046997 182.117722 100.0 188.107193 4.448 190.123444 1.305 200.128265 26.082001 216.102234 18.075001 234.11377 2.687 258.136871 4.317 315.207031 11.706 343.201416 28.01 361.212585 8.407 END IONS BEGIN IONS TITLE=CCMSLIB00010148242 PEPMASS=1119.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Emodepside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C INCHI=InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 INCHIAUX=ZMQMTKVVAMWKNY-YSXLEBCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148242 SCANS=18518 88.039108 2.195 91.053825 2.615 100.111931 23.073 105.069519 1.986 112.075554 3.506 132.080597 3.026 140.070602 11.93 144.080292 1.711 144.101913 1.539 146.117981 1.514 149.690506 1.332 149.701233 2.277 149.711807 2.307 149.722443 4.029 149.7332 2.249 154.122635 15.763 172.07634 2.285 172.133469 26.024 173.518478 5.097 173.52478 6.561 176.107178 75.313004 182.117767 100.0 188.107193 4.448 190.123444 1.305 200.128265 26.082001 216.102234 18.075001 234.11377 2.687 258.136871 4.317 315.207153 11.706 343.201447 28.01 361.212585 8.407 END IONS BEGIN IONS TITLE=CCMSLIB00010148243 PEPMASS=1119.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Emodepside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C INCHI=InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 INCHIAUX=ZMQMTKVVAMWKNY-YSXLEBCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148243 SCANS=18519 88.038895 4.95 91.053825 5.896 100.111771 52.028 105.069519 4.478 112.075356 7.905 132.080597 6.823 140.070328 14.052 144.080292 3.858 154.122192 3.93 172.07634 5.153 172.133331 4.264 173.52536 14.796 176.107056 100.0 182.117966 4.794 188.107193 10.029 216.102295 14.236 258.136871 9.734 END IONS BEGIN IONS TITLE=CCMSLIB00010148244 PEPMASS=1119.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Emodepside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C INCHI=InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 INCHIAUX=ZMQMTKVVAMWKNY-YSXLEBCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148244 SCANS=18520 88.039337 2.026 100.112099 21.537001 112.075813 2.693 140.070709 11.93 144.101913 1.539 146.117981 1.514 154.122711 15.763 172.133499 26.024 173.5242 6.43 176.107239 75.313004 182.117828 100.0 190.123444 1.305 200.128342 26.082001 216.102249 18.075001 234.11377 2.687 315.207153 11.706 343.201538 28.01 361.212555 8.407 END IONS BEGIN IONS TITLE=CCMSLIB00010148245 PEPMASS=1119.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Emodepside [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C INCHI=InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 INCHIAUX=ZMQMTKVVAMWKNY-YSXLEBCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148245 SCANS=18521 140.070862 3.612 149.690506 2.115 149.701233 3.616 149.711807 3.663 149.722443 6.398 149.7332 3.571 154.122452 4.165 172.133301 6.016 173.518478 8.093 176.107224 7.451 182.117676 100.0 200.128143 24.253 216.101974 3.908 343.201294 33.699001 361.212677 5.67 END IONS BEGIN IONS TITLE=CCMSLIB00010148256 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148256 SCANS=18532 41.0387 0.019 42.03392 1.882 42.036152 0.039 43.041767 0.259 44.049549 1.054 46.065212 0.139 55.054264 0.366 56.0495 0.73 57.057373 0.084 57.069901 0.181 58.03894 0.037 58.058247 0.438 58.061275 0.442 58.06509 100.0 58.068317 1.707 58.070919 1.078 58.073841 0.35 58.077728 0.13 58.07975 0.074 70.065117 0.324 71.072945 0.648 72.080795 0.201 81.035233 0.063 81.041267 0.05 84.080833 0.14 85.088615 1.021 91.054207 0.089 100.096504 0.258 100.108078 0.05 100.112015 55.212002 100.115089 0.171 100.118462 0.912 100.123909 0.537 100.127357 0.462 100.131889 0.196 100.136162 0.104 100.140381 0.053 104.049225 0.039 105.044945 0.036 109.011108 0.042 122.03997 0.057 129.069962 0.098 130.066071 0.042 130.077789 0.203 131.06076 0.046 131.085785 0.063 144.080795 0.077 145.088409 0.043 148.021622 0.038 149.016983 0.062 149.038498 0.031 149.703613 0.025 149.706177 0.031 149.711731 0.043 149.71579 0.1 149.718063 0.06 149.722076 0.037 149.725601 0.037 150.046371 0.124 151.04158 0.018 151.054214 0.17 153.05719 0.025 156.080963 0.041 161.016495 0.049 169.064865 0.818 169.076248 0.042 170.060074 0.077 173.016983 0.048 173.522614 0.049 173.52504 0.054 175.041733 0.043 177.057388 0.349 178.065216 0.348 179.060394 0.159 183.060532 0.019 192.068924 0.071 193.076309 0.079 194.060089 0.082 196.075577 0.024 200.087311 0.082 201.057541 0.019 203.060516 0.12 204.055756 0.03 204.068542 1.36 204.080872 0.028 205.031158 0.079 205.040009 0.048 205.076355 11.815 205.087326 0.018 205.12146 0.082 205.134735 0.038 206.083832 0.042 209.02948 0.018 210.037659 0.284 218.084198 0.1 219.092117 0.055 221.071564 0.227 223.033325 0.334 224.016479 0.035 224.040955 0.276 228.081009 0.04 229.076324 0.052 230.083984 0.028 231.092102 0.251 236.040787 0.067 237.043045 0.035 237.04866 9.868 245.107651 0.189 246.115555 0.364 248.040329 0.024 249.048248 0.138 250.056412 0.08 251.064713 0.109 263.064545 0.141 264.071838 0.117 279.095703 1.805 324.062927 0.211 324.081543 0.164 324.153381 33.448002 324.223267 0.171 324.243988 0.235 324.269867 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010148257 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148257 SCANS=18533 42.033936 1.882 42.036152 0.039 43.041817 0.259 44.049549 1.054 46.065212 0.139 55.054264 0.366 56.049503 0.593 57.057392 0.084 57.069901 0.181 58.03894 0.037 58.058247 0.438 58.061275 0.442 58.06509 100.0 58.06834 1.707 58.070919 1.078 58.073841 0.35 58.077728 0.13 58.07975 0.074 70.06514 0.324 71.072952 0.648 72.080818 0.201 81.035233 0.063 81.041267 0.05 84.08091 0.14 85.088623 1.021 91.054199 0.089 100.096504 0.258 100.112007 55.212002 100.118523 0.912 100.123909 0.537 100.127357 0.462 100.131889 0.196 100.136162 0.104 100.140381 0.053 104.049225 0.039 105.044945 0.036 109.011108 0.042 122.03997 0.057 129.069946 0.098 130.066071 0.042 130.077789 0.203 131.06076 0.046 131.085785 0.063 144.080795 0.077 145.088409 0.043 148.021622 0.038 149.016983 0.062 156.080963 0.041 161.016495 0.049 169.076248 0.042 173.016983 0.048 173.522369 0.049 173.525848 0.054 178.065979 0.034 192.068924 0.071 193.076309 0.079 200.087311 0.082 203.060699 0.12 204.06868 1.36 205.031158 0.079 205.040009 0.048 205.076492 11.815 205.12146 0.082 205.134735 0.038 206.083832 0.042 210.037689 0.284 218.084274 0.1 219.092117 0.055 221.071564 0.227 223.033325 0.334 224.016479 0.035 224.040955 0.276 228.081009 0.04 231.092255 0.251 236.040787 0.067 237.048767 9.868 245.107773 0.189 246.115646 0.364 249.048279 0.138 250.056412 0.08 251.064713 0.109 263.064545 0.141 264.071838 0.117 279.095734 1.805 324.062927 0.211 324.081543 0.164 324.153381 33.448002 324.223267 0.171 324.243988 0.235 324.269867 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010148258 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148258 SCANS=18534 58.06488 96.716003 58.068371 2.516 100.111748 100.0 173.526413 1.364 200.087479 2.528 237.048447 16.372999 279.095337 4.314 324.154114 7.628 END IONS BEGIN IONS TITLE=CCMSLIB00010148259 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148259 SCANS=18535 42.033947 1.882 42.036152 0.039 43.041817 0.259 44.049576 1.054 46.065254 0.139 55.054287 0.366 56.049522 0.593 57.057388 0.084 57.069927 0.181 58.03894 0.037 58.058247 0.438 58.065125 100.0 58.068436 0.125 58.070408 1.078 58.073925 0.344 58.077736 0.113 70.065163 0.324 71.072975 0.648 72.080856 0.201 84.080887 0.14 85.088638 1.021 91.054214 0.089 100.096657 0.089 100.112099 17.787001 100.124321 0.147 100.127449 0.142 100.131882 0.055 104.049225 0.039 105.044945 0.036 109.011108 0.042 122.03997 0.057 129.069946 0.098 130.066071 0.042 130.077759 0.203 131.06076 0.046 131.085724 0.052 144.080795 0.077 145.088409 0.043 148.021622 0.038 149.017075 0.06 156.080963 0.041 161.016495 0.049 169.076248 0.042 173.016983 0.048 173.52298 0.049 173.525375 0.054 178.065979 0.034 192.068924 0.071 193.076309 0.079 200.087173 0.06 203.060699 0.12 204.068665 1.36 205.031158 0.079 205.040009 0.048 205.076416 11.815 205.12146 0.082 205.134735 0.038 210.037643 0.284 218.084274 0.1 219.092224 0.055 221.071518 0.227 223.032974 0.334 224.016479 0.035 224.040771 0.276 231.092102 0.251 236.040787 0.067 237.04863 5.294 245.107773 0.189 246.115219 0.106 249.048279 0.138 250.056305 0.08 251.064713 0.085 263.064606 0.141 264.071167 0.076 279.096313 0.048 END IONS BEGIN IONS TITLE=CCMSLIB00010148260 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148260 SCANS=18536 42.034039 0.325 43.042023 0.094 44.049595 0.146 46.065182 0.119 56.049511 0.095 58.061295 0.144 58.065125 57.858002 58.068298 1.059 58.070381 0.796 58.07394 0.235 81.035233 0.115 81.041267 0.09 100.096466 0.467 100.112 100.0 100.118454 1.651 100.123878 0.973 100.127312 0.837 100.132011 0.355 100.136147 0.189 100.140381 0.096 200.08725 0.127 205.077362 0.153 223.035004 0.084 228.081009 0.073 237.048706 6.709 246.115112 0.139 279.095703 3.27 324.062927 0.382 324.081543 0.298 324.153351 60.581001 324.223267 0.31 324.243988 0.426 324.269867 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010148261 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148261 SCANS=18537 42.033901 1.223 43.041752 0.199 44.049515 0.87 46.065178 0.108 55.054222 0.21 56.049469 0.336 57.057404 0.052 57.069862 0.144 58.061272 0.489 58.065044 100.0 58.068348 1.888 58.070183 1.53 58.071735 1.064 58.073723 0.387 58.075722 0.229 58.077724 0.144 58.07975 0.082 70.065063 0.118 71.072906 0.298 72.08075 0.14 84.080986 0.046 85.088593 0.576 91.054184 0.072 100.096489 0.177 100.112007 43.057999 100.118614 0.684 100.123795 0.441 100.127373 0.389 100.131714 0.148 100.136177 0.091 130.077835 0.167 131.085846 0.069 149.016891 0.069 173.521744 0.053 204.068802 0.184 205.07663 5.355 206.083832 0.046 210.03801 0.05 219.091995 0.049 221.071701 0.076 223.033508 0.237 224.041183 0.226 231.092499 0.176 237.048874 10.912 245.107773 0.17 246.115875 0.402 250.056549 0.07 251.064713 0.121 263.064331 0.057 264.072296 0.129 279.095856 0.643 324.153107 0.097 END IONS BEGIN IONS TITLE=CCMSLIB00010148262 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148262 SCANS=18538 58.064831 96.716003 58.068371 2.516 58.070023 2.323 100.111671 100.0 173.526413 1.364 237.048325 16.372999 279.095337 4.314 324.153809 7.628 END IONS BEGIN IONS TITLE=CCMSLIB00010148263 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148263 SCANS=18539 42.033966 1.882 42.036152 0.039 43.041817 0.259 44.049587 1.054 46.065254 0.139 55.054287 0.366 56.049545 0.593 57.057388 0.084 57.069927 0.181 58.03894 0.037 58.05629 0.124 58.058247 0.438 58.06514 100.0 58.070465 1.078 58.071873 0.857 58.073925 0.344 58.07584 0.198 58.077736 0.113 70.065163 0.324 71.072975 0.648 72.080856 0.201 84.080887 0.14 85.088661 1.021 91.054214 0.089 100.096657 0.089 100.112122 17.787001 100.124321 0.147 100.127449 0.142 100.131882 0.055 105.044945 0.036 109.011108 0.042 129.069946 0.098 130.066071 0.042 130.077759 0.203 131.06076 0.046 131.085724 0.052 144.080795 0.077 145.088409 0.043 148.021622 0.038 149.017075 0.06 156.080963 0.041 161.016495 0.049 169.076248 0.042 173.016983 0.048 173.52298 0.049 178.065979 0.034 192.068924 0.071 193.076309 0.079 203.060699 0.12 204.06868 1.36 205.031158 0.079 205.040009 0.048 205.076431 11.815 205.12146 0.082 205.134735 0.038 210.037643 0.284 218.084274 0.1 219.092224 0.055 221.071518 0.227 223.032974 0.334 224.016479 0.035 224.040771 0.276 231.092102 0.251 236.040787 0.067 237.048645 5.294 245.107773 0.189 246.115219 0.106 249.048279 0.138 250.056305 0.08 251.064713 0.085 263.064606 0.141 264.071167 0.076 279.096313 0.048 END IONS BEGIN IONS TITLE=CCMSLIB00010148264 PEPMASS=324.153 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=MCE-DRUG NAME=Cyamemazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148264 SCANS=18540 42.034039 0.325 43.042023 0.094 44.049595 0.146 46.065182 0.119 56.049511 0.095 58.061295 0.144 58.065144 57.858002 58.068295 1.059 58.070381 0.796 58.0718 0.519 58.07394 0.235 58.075802 0.101 81.035233 0.115 81.041267 0.09 100.096466 0.467 100.112022 100.0 100.118454 1.651 100.123878 0.973 100.127312 0.837 100.132011 0.355 100.136147 0.189 100.140381 0.096 205.077362 0.153 223.035004 0.084 237.048752 6.709 246.115112 0.139 279.095703 3.27 324.062927 0.382 324.081543 0.298 324.153381 60.581001 324.223267 0.31 324.243988 0.426 324.269867 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010148265 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148265 SCANS=18541 40.018246 0.215 41.026077 2.976 42.033894 1.296 44.979389 3.542 52.018185 7.139 55.02911 0.055 56.979343 0.684 67.029053 3.515 68.036858 42.221001 68.038994 0.407 68.042168 0.063 68.979286 14.873 68.981468 0.148 69.044601 0.251 69.974533 13.784 69.976768 0.121 70.994934 0.057 71.990189 0.075 77.013512 0.037 79.029022 7.017 79.031128 0.107 80.979324 0.036 81.974579 2.071 82.982368 0.208 83.990189 1.272 84.031815 0.049 92.03688 0.117 93.974579 0.046 94.039864 0.58 95.990189 8.076 95.993286 0.102 97.039604 0.383 99.001091 0.033 106.037712 0.036 106.039917 17.26 106.043777 0.174 106.046913 0.093 108.985504 0.329 111.001068 4.065 118.039955 0.529 122.995842 0.123 123.001091 25.360001 123.003242 0.15 123.005936 0.208 123.009453 0.109 123.012115 0.072 129.011719 0.041 138.012009 11.862 138.01445 0.132 138.018219 0.081 138.024246 0.07 141.011902 0.186 149.712875 0.065 149.71553 0.105 149.718674 0.069 149.983612 0.376 149.989624 0.311 149.998642 0.133 150.002716 0.182 150.004898 0.637 150.012054 100.0 150.015884 0.116 150.01915 0.687 150.023315 0.163 150.027252 0.09 150.034073 0.434 150.040527 0.422 150.048782 0.206 167.979843 0.121 173.524963 0.106 181.964996 0.069 181.98436 4.388 317.991913 0.166 353.968689 10.832 END IONS BEGIN IONS TITLE=CCMSLIB00010148266 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148266 SCANS=18542 42.033756 0.174 68.036766 3.47 68.979134 1.014 69.044601 0.392 69.974388 1.298 79.028839 1.297 94.039597 0.22 95.990227 0.417 106.039825 14.186 106.047073 0.145 111.000992 1.482 118.039886 0.245 123.00106 17.370001 123.009476 0.17 123.012115 0.113 138.0121 11.019 138.024246 0.109 141.012024 0.23 149.983612 0.589 149.989456 0.486 150.01207 100.0 150.034073 0.68 150.040527 0.661 150.048782 0.323 167.979843 0.189 173.523422 0.135 173.525757 0.16 181.964996 0.108 181.98436 6.872 317.991913 0.259 353.968689 16.964001 END IONS BEGIN IONS TITLE=CCMSLIB00010148267 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148267 SCANS=18543 42.033756 0.199 68.03672 3.959 68.979134 1.157 69.044556 0.448 69.974388 1.481 79.028839 1.48 94.039597 0.252 95.990227 0.476 106.039825 16.188 106.047073 0.166 111.000992 1.691 118.039886 0.28 123.00106 19.822001 123.009476 0.194 123.012115 0.129 138.012085 12.574 141.012024 0.263 149.983673 0.596 149.989532 0.555 150.0121 100.0 150.034058 0.468 150.040665 0.689 150.048813 0.301 167.979843 0.215 173.523422 0.153 173.526672 0.16 181.983932 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010148268 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148268 SCANS=18544 68.037811 0.172 69.044731 0.14 106.040039 0.322 123.001205 0.329 138.0121 9.094 149.983536 0.589 149.98938 0.412 150.012039 100.0 150.034012 0.68 150.040421 0.661 150.048767 0.323 173.525085 0.129 181.984344 6.872 317.991913 0.259 353.968597 7.483 END IONS BEGIN IONS TITLE=CCMSLIB00010148269 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148269 SCANS=18545 138.012161 5.894 138.024246 0.285 149.983658 0.618 150.012115 100.0 150.034348 0.543 150.040436 0.631 173.525513 0.416 181.964996 0.28 181.984406 12.666 353.968719 44.143002 END IONS BEGIN IONS TITLE=CCMSLIB00010148270 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148270 SCANS=18546 42.033756 0.199 68.03672 3.959 68.979134 1.157 69.044556 0.448 69.974388 1.481 79.028839 1.48 94.039597 0.252 95.990227 0.476 106.039825 16.188 106.047073 0.166 111.000992 1.691 118.039886 0.28 123.00106 19.822001 123.009476 0.194 123.012115 0.129 138.012085 12.574 141.012024 0.263 149.983673 0.596 149.989532 0.555 150.0121 100.0 150.034058 0.468 150.040665 0.689 150.048813 0.301 167.979843 0.215 173.526672 0.16 181.983932 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010148271 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148271 SCANS=18547 68.037811 0.172 69.044731 0.14 106.040039 0.322 123.001205 0.329 138.0121 9.094 149.983536 0.589 149.98938 0.412 150.012039 100.0 150.034012 0.68 150.040421 0.661 150.048767 0.323 181.984344 6.872 317.991913 0.259 353.968567 7.483 END IONS BEGIN IONS TITLE=CCMSLIB00010148272 PEPMASS=353.969 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=MCE-DRUG NAME=Luliconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 INCHIAUX=YTAOBBFIOAEMLL-REQDGWNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148272 SCANS=18548 138.012161 5.894 138.024246 0.285 149.983658 0.618 150.012115 100.0 150.034348 0.543 150.040436 0.631 173.525513 0.416 181.964996 0.28 181.98439 12.666 353.968628 44.143002 END IONS BEGIN IONS TITLE=CCMSLIB00010148273 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148273 SCANS=18549 40.791313 1.628 40.793179 1.782 42.033882 1.106 44.049492 0.552 45.03344 1.741 50.46524 1.022 50.468132 1.036 53.038551 3.118 54.033829 1.182 69.04467 0.761 70.065025 1.662 71.06028 0.47 80.036842 1.284 81.044609 4.197 82.052467 0.354 84.080643 0.735 94.03994 0.516 95.060318 0.326 96.044312 0.437 96.055511 0.921 97.039658 0.324 106.039871 0.569 106.052544 0.51 108.055542 3.849 114.091225 10.309 120.055473 0.462 121.010506 0.348 122.07119 0.726 123.066414 2.084 131.047699 2.78 132.055603 0.316 147.026215 0.929 147.066605 0.361 149.082108 1.318 149.704865 0.479 149.708435 0.351 149.710678 0.537 149.712723 1.48 149.715591 2.554 149.718521 1.492 149.72084 0.581 155.060226 0.701 162.037186 0.608 165.024399 0.381 166.032166 0.805 172.021561 1.033 173.016937 0.521 173.517868 1.109 173.522171 1.242 173.524597 1.404 173.528091 1.163 173.533218 0.719 174.037201 1.802 174.077332 1.372 175.021317 0.554 175.03244 0.417 178.032227 0.664 183.079178 0.56 186.012451 0.34 186.037277 0.328 187.032532 0.573 190.032104 5.522 191.027267 1.602 192.047913 1.325 193.063461 0.551 194.07132 0.515 197.016769 0.996 198.024658 0.647 199.032547 3.064 201.048233 1.424 202.032181 0.957 213.035645 0.472 213.048218 0.375 214.043457 1.443 215.027496 0.522 216.059204 0.578 217.043091 4.184 218.063538 2.227 219.058655 0.381 220.086914 0.539 224.027847 1.845 226.043533 2.325 227.027542 0.418 227.051239 0.485 228.059158 1.604 238.043442 0.44 239.038651 0.58 240.05899 0.526 241.054459 1.338 242.038345 5.841 242.074921 0.506 243.046219 0.503 243.069855 2.063 244.054077 2.904 245.03801 0.611 245.074173 1.2 247.097916 0.379 252.059158 1.05 253.054062 0.549 253.066895 0.788 254.062485 0.362 255.069916 5.567 256.053894 1.846 257.049286 0.497 258.056946 0.734 259.064972 2.532 260.048645 0.513 265.053711 0.369 267.069885 1.251 268.053925 0.813 268.065735 0.557 269.049622 0.473 269.085571 0.692 270.057007 0.363 270.070007 2.234 271.064941 4.043 279.070221 3.058 280.054108 0.871 280.077942 3.312 281.061951 1.122 281.073334 0.884 281.085663 0.508 282.080811 0.763 283.065491 1.919 284.060577 0.331 287.096558 1.722 288.079956 0.415 292.065399 0.316 294.057037 0.6 294.080841 0.512 295.065033 4.337 295.088989 0.549 296.071594 1.279 296.096527 0.86 296.100464 0.951 297.068115 1.095 297.080109 1.355 298.075684 1.144 299.096497 3.925 307.076355 0.483 308.083649 0.617 308.094482 0.693 309.091553 0.458 310.075897 0.752 310.111237 0.365 311.096191 0.839 312.091248 1.144 322.075256 0.424 322.111694 0.458 323.070923 0.648 323.096375 1.564 323.10733 36.069 324.078949 0.82 324.091583 13.601 324.103394 1.684 326.106873 0.859 337.086334 0.648 337.122437 0.366 339.102203 12.253 340.122559 0.517 351.102478 0.443 352.109924 0.527 367.089813 1.215 367.13382 100.0 368.1362 0.377 454.202026 56.995998 END IONS BEGIN IONS TITLE=CCMSLIB00010148274 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148274 SCANS=18550 40.791313 1.628 40.793541 1.782 45.033401 1.741 50.46524 1.022 50.468132 1.036 53.038456 1.673 70.064941 1.32 81.04451 2.253 84.080605 0.735 114.09111 6.226 131.047134 0.759 149.082336 1.318 149.71492 1.301 173.517868 1.109 173.526337 1.246 173.528442 1.163 173.533218 0.719 174.077255 1.372 190.031998 0.89 192.048218 1.325 217.04303 1.386 218.063568 2.227 242.038513 2.915 243.06958 1.035 244.05455 1.24 245.074142 1.2 255.070175 2.957 256.053772 1.481 259.065186 2.532 269.085327 0.692 270.07016 2.234 271.065002 2.776 279.070404 0.852 280.078064 3.312 281.062408 1.122 283.066315 0.99 287.096771 1.722 295.065308 2.305 296.070801 1.279 296.100464 0.951 297.079834 1.355 298.075775 1.144 299.096771 3.925 308.093842 0.693 310.076111 0.752 312.091187 1.144 323.107605 36.069 324.092468 13.601 326.10733 0.859 339.1026 10.108 367.089813 1.215 367.134247 100.0 454.202026 56.995998 END IONS BEGIN IONS TITLE=CCMSLIB00010148275 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148275 SCANS=18551 45.033401 4.826 53.038456 4.637 70.064941 3.66 81.04451 6.247 84.080605 2.037 114.091103 17.261999 131.047134 2.104 149.082336 3.654 173.526337 3.455 173.533218 1.994 174.077255 3.803 190.031998 2.467 192.048218 3.674 217.04303 3.842 218.063568 6.174 242.038513 8.081 243.06958 2.868 244.05455 3.437 245.074142 3.327 255.070175 8.199 256.053772 4.105 259.065186 7.019 269.085327 1.918 270.07016 6.194 271.065002 7.697 279.070404 2.363 280.078064 9.183 281.062408 3.11 283.066315 2.744 287.096375 4.774 295.065308 6.391 296.070801 3.545 296.100464 2.637 297.079834 3.756 298.075775 3.173 299.096588 10.881 308.093842 1.92 310.076111 2.085 312.091187 3.171 323.107452 100.0 324.092163 37.707001 326.10733 2.381 339.102478 28.023001 367.133911 48.153999 END IONS BEGIN IONS TITLE=CCMSLIB00010148276 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148276 SCANS=18552 50.46524 1.793 50.468132 1.818 149.71492 2.283 173.518539 1.947 367.133789 45.167 454.202026 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148277 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148277 SCANS=18553 40.791313 1.628 40.793541 1.782 114.091118 5.333 173.516876 0.748 173.528442 1.163 287.097565 0.849 299.097168 1.735 323.107941 18.681 324.092804 12.199 339.102783 6.751 367.089813 1.215 367.13443 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148278 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148278 SCANS=18554 45.033401 4.826 53.038456 4.637 70.064941 3.66 81.04451 6.247 84.080605 2.037 114.091103 17.261999 131.047134 2.104 149.082336 3.654 173.533218 1.994 174.077255 3.803 190.031998 2.467 192.048218 3.674 217.04303 3.842 218.063568 6.174 242.038513 8.081 243.06958 2.868 244.05455 3.437 245.074142 3.327 255.070175 8.199 256.053772 4.105 259.065186 7.019 269.085327 1.918 270.07016 6.194 271.065002 7.697 279.070404 2.363 280.078064 9.183 281.062408 3.11 283.066315 2.744 287.096375 4.774 295.065308 6.391 296.070801 3.545 296.100464 2.637 297.079834 3.756 298.075775 3.173 299.096588 10.881 308.093842 1.92 310.076111 2.085 312.091187 3.171 323.107422 100.0 324.092163 37.707001 326.10733 2.381 339.102478 28.023001 367.133911 48.153999 END IONS BEGIN IONS TITLE=CCMSLIB00010148279 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148279 SCANS=18555 50.46524 1.793 50.468132 1.818 173.518539 1.947 367.133759 45.167 454.201996 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148280 PEPMASS=454.202 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=MCE-DRUG NAME=LY3214996 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148280 SCANS=18556 40.791313 1.628 40.793541 1.782 114.091118 5.333 173.516876 0.748 287.097565 0.849 299.097168 1.735 323.107941 18.681 324.092804 12.199 339.102783 6.751 367.089813 1.215 367.13446 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148281 PEPMASS=474.188 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=MCE-DRUG NAME=Temsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)c[nH]2 INCHI=InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3 INCHIAUX=QRPZBKAMSFHVRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148281 SCANS=18557 42.033894 1.847 50.015125 1.141 51.022934 37.058998 52.018284 0.169 53.002232 2.934 53.038567 4.12 55.017864 0.157 57.044716 0.286 63.010384 0.24 63.022923 0.581 64.018173 0.456 64.020981 0.24 65.002159 0.835 66.033798 0.13 67.005287 0.202 67.054176 0.131 68.03685 0.196 70.028847 0.124 75.010376 0.214 76.018127 0.771 77.038483 11.389 77.040543 0.169 78.021187 0.427 78.033798 1.36 79.005249 0.345 80.049461 0.183 81.033424 0.28 81.044724 0.16 82.028709 0.2 83.047775 0.24 88.018135 0.728 89.025963 0.269 89.997398 0.631 90.01001 0.127 90.021225 0.722 90.033829 0.667 91.005226 1.869 92.03688 0.39 93.020912 0.657 93.032143 0.359 94.016121 0.211 95.045433 0.183 95.049042 44.675999 95.051849 0.645 96.044395 0.442 102.033806 0.273 103.005219 3.078 103.029045 0.71 103.041695 0.222 104.036858 0.142 104.0494 0.945 105.029221 0.243 105.033264 43.160999 105.037491 0.279 105.040939 0.649 105.044746 7.002 105.049782 0.477 106.028732 1.464 113.070839 0.255 115.029068 1.01 116.0131 0.155 116.036888 0.594 117.008308 0.917 117.02092 0.147 117.032089 1.966 117.044655 0.842 118.016129 7.22 118.028679 0.386 118.039909 0.258 119.023972 2.843 120.031784 0.65 120.043015 0.375 121.027069 0.187 121.03968 0.196 122.011086 0.352 129.044632 0.325 130.016159 1.698 130.028732 0.654 130.039948 2.44 130.052612 0.126 131.024002 5.94 131.036606 0.163 131.047791 0.634 131.060287 1.192 132.031601 0.18 132.044403 0.409 132.055588 1.212 133.039627 1.678 134.023666 0.535 134.047501 0.18 134.058716 0.203 135.042694 0.437 136.050415 0.323 142.039993 0.951 143.023987 2.052 144.007996 0.339 144.031876 0.527 144.043045 1.951 144.055725 0.13 145.003235 5.251 145.027084 0.799 145.039673 0.691 145.050812 0.157 146.011032 1.597 146.023651 0.73 146.034851 1.269 147.018906 1.002 148.026627 0.14 148.037994 0.162 149.034698 0.249 149.7099 0.232 149.713165 0.321 149.715897 0.583 149.718781 0.335 149.722092 0.274 149.724319 0.131 156.019241 0.233 156.05545 0.171 157.02713 0.172 157.039642 1.336 157.050858 0.263 157.063477 0.592 158.011093 7.316 158.034927 2.305 158.05864 1.239 159.018753 0.174 159.031448 0.224 159.042862 0.265 159.055008 0.516 160.026825 0.141 160.050522 1.389 161.034592 1.374 161.045837 0.179 163.013794 0.63 164.021866 0.16 165.029526 0.506 169.063568 0.301 170.035004 0.55 170.07135 2.647 171.019089 0.569 171.066711 0.133 172.03804 4.622 173.02211 0.659 173.5177 0.366 173.521866 0.318 173.524597 0.526 173.526825 0.249 174.029831 1.593 175.061737 0.179 176.045624 0.598 177.029633 1.169 184.06192 1.317 185.045914 0.129 185.058472 0.24 185.069778 1.107 186.053696 1.137 187.050217 2.796 187.061417 0.306 188.045502 17.919001 189.053345 0.85 189.064499 0.162 191.032486 0.187 191.045135 9.065 191.117859 1.259 192.040192 0.138 194.032196 0.421 198.06633 0.55 198.077576 0.345 199.061478 0.134 199.074081 0.491 200.032944 0.41 200.045532 0.156 201.06601 0.142 201.077209 0.323 202.061188 0.251 213.064774 3.924 214.048752 0.933 215.056412 16.608 217.097427 0.98 218.043625 6.128 226.072525 0.392 227.069031 0.74 229.072205 6.178 232.059387 0.938 235.107971 4.648 241.05986 0.704 256.020386 0.365 256.062683 0.248 256.067047 0.725 256.070282 0.642 256.082977 100.0 256.095734 0.281 256.098907 0.639 256.10318 0.2 257.086182 0.141 259.070068 13.75 259.078308 0.137 474.189392 2.576 END IONS BEGIN IONS TITLE=CCMSLIB00010148282 PEPMASS=474.188 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=MCE-DRUG NAME=Temsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)c[nH]2 INCHI=InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3 INCHIAUX=QRPZBKAMSFHVRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148282 SCANS=18558 51.022785 1.132 53.038448 0.731 77.038338 3.571 95.048828 9.318 104.049248 0.489 105.033112 65.720001 105.040939 0.988 105.045631 2.112 105.049782 0.727 131.060059 0.772 132.055435 0.525 146.023514 0.412 157.039383 0.533 158.035034 0.601 159.054413 0.417 160.050293 0.598 170.071091 1.319 172.038177 0.448 173.5177 0.557 174.029083 0.404 187.05011 2.962 188.045364 7.391 189.053223 0.472 191.044907 3.025 191.117828 1.841 200.032822 0.547 213.064621 1.011 214.049133 0.437 215.056335 25.289 217.097427 1.493 218.043427 3.866 227.068863 1.127 229.072052 5.796 235.107971 7.077 241.059875 1.072 256.020386 0.556 256.083008 100.0 259.069855 9.026 474.189392 3.922 END IONS BEGIN IONS TITLE=CCMSLIB00010148283 PEPMASS=474.188 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=MCE-DRUG NAME=Temsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)c[nH]2 INCHI=InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3 INCHIAUX=QRPZBKAMSFHVRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148283 SCANS=18559 51.022785 2.271 53.038448 1.466 77.03833 7.167 95.048843 18.702999 104.049248 0.982 105.033173 100.0 105.045502 4.239 105.050369 0.943 131.060059 1.549 132.055435 1.053 146.023514 0.827 157.039383 1.07 158.035034 1.206 159.054413 0.836 160.050293 1.2 170.071091 2.647 172.038177 0.9 173.518433 1.119 174.029083 0.811 187.05011 5.945 188.045364 14.835 189.053223 0.947 191.044907 6.073 200.032822 1.098 213.064621 2.029 214.049133 0.878 215.056335 50.761002 218.043427 7.759 227.068863 2.261 229.072052 11.635 241.059875 2.151 256.082855 70.009003 259.069855 18.115999 END IONS BEGIN IONS TITLE=CCMSLIB00010148284 PEPMASS=474.188 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=MCE-DRUG NAME=Temsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)c[nH]2 INCHI=InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3 INCHIAUX=QRPZBKAMSFHVRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148284 SCANS=18560 77.038376 0.471 95.048691 1.135 105.033073 65.720001 105.041046 0.988 105.045753 1.071 105.049408 0.727 191.117798 0.624 215.056381 2.471 217.097595 0.766 235.107635 1.317 256.020538 0.556 256.083008 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148285 PEPMASS=474.188 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=MCE-DRUG NAME=Temsavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)c[nH]2 INCHI=InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3 INCHIAUX=QRPZBKAMSFHVRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148285 SCANS=18561 105.033104 49.028 105.040764 0.779 105.045868 0.82 173.516647 0.474 191.117844 2.274 217.097336 1.844 235.108032 8.745 256.020172 0.577 256.083069 100.0 474.189392 4.846 END IONS BEGIN IONS TITLE=CCMSLIB00010148286 PEPMASS=604.145 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=MCE-DRUG NAME=Petesicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 INCHIAUX=KXAAIORSMACJSI-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148286 SCANS=18562 59.029148 19.573 65.019707 3.557 68.99469 1.197 85.02832 23.816 87.023994 1.523 89.019661 40.778 106.065117 1.258 109.025909 11.627 117.01458 7.753 134.04007 1.217 136.055664 1.376 137.020782 100.0 149.712433 2.464 149.71524 10.678 149.717529 6.281 149.721329 3.63 149.725357 1.106 151.035355 1.354 156.06192 6.488 156.068222 3.568 157.076035 1.099 173.521774 4.942 173.523956 6.393 184.036957 1.817 184.0569 5.939 191.041611 1.507 204.063202 94.82 205.057098 1.592 213.063644 2.013 222.06015 5.227 225.02951 2.622 225.063553 3.985 226.037277 1.659 226.071426 10.39 241.058487 4.622 245.0354 1.32 251.02858 8.109 273.030914 30.070999 291.041718 9.689 END IONS BEGIN IONS TITLE=CCMSLIB00010148287 PEPMASS=604.145 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=MCE-DRUG NAME=Petesicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 INCHIAUX=KXAAIORSMACJSI-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148287 SCANS=18563 85.028191 9.515 89.019424 6.138 109.025826 2.971 117.014519 2.64 137.020737 100.0 149.716537 5.744 149.721161 3.761 156.061981 6.724 173.520874 5.121 173.523117 6.083 173.526688 2.899 184.056686 5.373 204.063202 98.255997 226.071152 2.811 251.028198 2.748 273.031281 26.700001 291.041901 10.04 END IONS BEGIN IONS TITLE=CCMSLIB00010148288 PEPMASS=604.145 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=MCE-DRUG NAME=Petesicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 INCHIAUX=KXAAIORSMACJSI-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148288 SCANS=18564 137.020599 2.546 149.716537 5.845 173.526688 2.951 204.063217 100.0 273.031311 18.731001 291.041901 9.956 END IONS BEGIN IONS TITLE=CCMSLIB00010148289 PEPMASS=604.145 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=MCE-DRUG NAME=Petesicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 INCHIAUX=KXAAIORSMACJSI-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148289 SCANS=18565 85.028191 9.515 89.019424 6.138 109.025826 2.971 117.014519 2.64 137.020737 100.0 149.721161 3.761 156.061981 6.724 173.523117 6.083 184.056686 5.373 204.063065 6.174 226.071152 2.811 251.028198 2.748 273.03125 3.23 END IONS BEGIN IONS TITLE=CCMSLIB00010148290 PEPMASS=604.145 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=MCE-DRUG NAME=Petesicatib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1 INCHIAUX=KXAAIORSMACJSI-AEFFLSMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148290 SCANS=18566 173.520874 7.868 204.063202 100.0 273.031281 41.02 291.041901 15.425 END IONS BEGIN IONS TITLE=CCMSLIB00010148291 PEPMASS=201.139 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=MCE-DRUG NAME=tetrahydrozoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)CCCC2C1=NCCN1 INCHI=InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) INCHIAUX=BYJAVTDNIXVSPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148291 SCANS=18567 41.038639 0.489 42.033665 0.405 44.049332 5.788 44.052689 0.133 50.015137 0.559 50.282875 0.158 50.285744 0.25 51.022949 2.79 52.030785 0.238 53.002274 0.084 53.038574 0.882 54.01001 0.158 55.017849 0.118 62.015083 0.419 63.022907 3.131 65.038544 25.334 65.040573 0.158 71.060059 21.440001 71.064789 0.375 71.067116 0.454 74.01506 0.511 75.022881 0.66 76.030708 0.783 77.038544 0.475 78.046371 1.913 79.021278 0.157 79.054207 0.24 87.022873 0.223 88.03067 0.081 89.038528 2.754 90.046371 0.118 91.047043 0.082 91.050247 0.3 91.054153 61.282001 91.056816 0.95 91.059975 0.2 91.064026 0.283 95.049103 2.491 97.075752 0.799 98.015083 0.13 99.022926 0.076 100.030708 0.121 102.046356 2.906 103.041672 0.089 103.054161 1.268 105.044724 0.403 105.069855 0.387 115.054184 14.541 115.056236 0.097 115.059006 0.112 116.049469 0.103 116.061996 10.773 116.064064 0.145 116.066711 0.085 117.057274 0.197 117.069763 0.247 119.049088 0.175 126.046333 1.563 127.054199 1.811 128.049469 0.19 128.061996 18.58 128.064255 0.168 128.06752 0.118 129.044708 0.14 129.069778 24.648001 129.075577 0.168 130.065155 0.811 130.077774 0.087 131.07309 0.111 131.07959 0.416 131.085434 85.783997 131.087753 0.08 131.091278 0.614 131.094986 0.677 131.097961 0.075 131.103333 0.453 131.108231 0.358 133.064728 0.309 141.069931 0.194 143.060333 0.102 144.080765 0.373 145.075974 0.16 146.060059 0.127 149.706726 0.119 149.714737 0.241 149.717987 0.153 149.729782 0.084 157.075958 0.136 158.083817 0.872 158.096405 0.147 171.091736 0.485 172.099731 0.111 172.112152 0.292 173.107452 3.853 173.524139 0.111 173.528641 0.171 201.094772 0.66 201.103638 0.554 201.138763 100.0 201.172836 0.473 201.183182 0.686 201.195709 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010148292 PEPMASS=201.139 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=MCE-DRUG NAME=tetrahydrozoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)CCCC2C1=NCCN1 INCHI=InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) INCHIAUX=BYJAVTDNIXVSPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148292 SCANS=18568 42.033665 0.405 44.049332 5.788 44.052689 0.133 50.282875 0.158 50.285744 0.25 53.038387 0.229 71.060059 21.440001 71.064789 0.375 71.067116 0.454 79.021278 0.157 91.053909 14.915 91.060478 0.172 91.064186 0.283 97.075752 0.799 103.053917 0.327 115.054016 0.662 116.061806 2.106 117.069641 0.233 128.062012 0.209 129.069641 3.536 130.065475 0.162 131.085312 40.539001 131.095047 0.677 131.103333 0.453 131.108231 0.358 141.069931 0.194 144.080734 0.373 145.075897 0.16 158.083786 0.324 158.096405 0.147 171.091705 0.393 173.107437 1.044 173.528641 0.171 201.094772 0.66 201.103638 0.554 201.138763 100.0 201.172836 0.473 201.183182 0.686 201.195709 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010148293 PEPMASS=201.139 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=MCE-DRUG NAME=tetrahydrozoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)CCCC2C1=NCCN1 INCHI=InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) INCHIAUX=BYJAVTDNIXVSPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148293 SCANS=18569 42.033665 0.999 44.049335 14.278 44.052689 0.328 53.038387 0.566 71.060059 52.887001 71.064789 0.925 71.067116 1.119 91.053909 36.792 91.060478 0.424 91.064186 0.698 97.075752 1.97 103.053917 0.808 115.054016 1.632 116.061806 5.194 117.069641 0.575 128.062012 0.516 129.069641 8.722 130.065475 0.4 131.085312 100.0 131.095047 1.669 131.103333 1.117 131.108231 0.883 141.069931 0.479 144.080734 0.92 145.075897 0.394 158.083786 0.8 158.096405 0.362 171.091705 0.969 173.107437 2.575 173.528641 0.421 201.138779 20.247 END IONS BEGIN IONS TITLE=CCMSLIB00010148294 PEPMASS=201.139 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=MCE-DRUG NAME=tetrahydrozoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)CCCC2C1=NCCN1 INCHI=InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) INCHIAUX=BYJAVTDNIXVSPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148294 SCANS=18570 44.049313 0.203 50.282875 0.158 50.285744 0.25 71.060097 0.515 79.021278 0.157 131.085892 0.533 201.094772 0.66 201.103638 0.554 201.138763 100.0 201.172836 0.473 201.183182 0.686 201.195709 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010148295 PEPMASS=201.139 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=MCE-DRUG NAME=tetrahydrozoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2c(c1)CCCC2C1=NCCN1 INCHI=InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) INCHIAUX=BYJAVTDNIXVSPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148295 SCANS=18571 42.033657 0.999 44.04932 13.879 44.052689 0.328 53.038528 0.358 71.060036 52.887001 71.064743 0.872 71.067093 1.119 91.053879 36.792 91.060272 0.424 91.064163 0.698 97.075722 1.97 103.053787 0.784 115.053986 1.419 116.06176 5.194 117.069656 0.575 128.061768 0.516 129.06958 8.722 130.065491 0.361 131.085251 100.0 131.09491 1.501 131.103287 1.117 131.108032 0.877 141.070145 0.449 144.080521 0.784 145.075745 0.394 158.083542 0.8 158.095718 0.336 171.091461 0.969 173.107285 2.516 201.138687 20.247 END IONS BEGIN IONS TITLE=CCMSLIB00010148296 PEPMASS=227.066 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=MCE-DRUG NAME=3736-77-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=UUGITDASWNOAGG-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148296 SCANS=18572 40.018234 0.848 40.030819 0.111 41.038616 2.557 42.010071 0.117 42.033852 0.573 43.017822 0.72 44.013115 0.198 44.761913 0.196 51.022942 0.625 52.018192 2.454 52.030773 0.568 53.002193 8.394 53.013424 0.135 53.026031 0.14 53.038574 13.472 54.010014 0.251 54.033817 2.636 55.01783 10.614 56.013123 0.094 56.049465 3.322 57.033356 0.418 60.986435 0.229 61.010574 0.316 61.028252 0.254 65.025948 0.093 65.03846 2.015 66.033775 2.252 67.017792 0.205 67.028999 1.662 67.041573 0.2 67.054092 0.243 68.013016 52.754002 68.015175 0.447 68.017387 0.214 68.019501 0.348 68.025581 1.592 68.049278 0.555 68.996986 0.312 69.008286 0.159 69.033318 4.718 69.99231 0.155 70.028633 5.866 71.012596 0.738 78.03376 0.525 78.996971 0.24 79.021156 0.591 79.041573 0.821 80.013039 0.646 80.049377 32.528999 80.051537 0.518 80.05442 0.19 80.057732 0.366 81.033409 1.433 81.056877 0.185 82.028641 2.557 82.06501 0.777 83.012573 0.21 84.044296 4.194 85.028259 1.449 85.039505 0.118 90.033783 0.084 92.049278 3.078 93.033432 0.207 94.028656 18.368 94.03138 0.283 94.06501 0.184 95.023895 4.566 96.007881 5.064 96.044273 1.586 97.00753 0.185 97.028282 1.449 105.033211 0.242 107.036507 0.18 108.039902 0.224 108.044289 52.123001 108.047516 0.717 108.051086 0.28 109.028343 0.665 109.039551 0.499 109.052086 1.399 110.023575 5.26 110.059937 1.117 111.055267 0.398 113.03447 8.266 115.038849 0.613 120.044273 1.472 121.028336 0.405 122.023521 0.562 124.039177 1.043 126.054962 0.319 135.054977 0.235 136.029572 0.194 136.03923 100.0 136.041702 0.718 136.044037 0.755 136.048386 0.701 136.063858 0.416 137.034561 0.648 138.054886 0.264 139.000336 0.228 139.008896 0.242 148.039276 1.475 149.715118 0.324 149.718124 0.125 150.042343 1.253 151.050232 1.206 154.049881 0.174 157.010956 0.246 163.050385 2.209 165.029526 0.43 166.049957 3.021 166.994553 0.208 167.004852 0.284 173.523941 0.177 174.028107 0.306 179.008133 0.538 179.016037 0.405 179.030701 0.152 179.033035 0.114 179.035843 0.525 179.037888 0.287 179.045258 82.718002 179.054413 0.45 179.057083 0.211 179.074905 0.455 179.082275 0.644 179.09256 0.192 191.04538 0.746 209.056076 2.173 227.013138 0.404 227.026047 0.196 227.046997 0.219 227.066605 52.543999 227.118622 0.369 END IONS BEGIN IONS TITLE=CCMSLIB00010148297 PEPMASS=227.066 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=MCE-DRUG NAME=3736-77-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=UUGITDASWNOAGG-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148297 SCANS=18573 41.038521 1.474 42.033791 0.298 43.017765 0.871 44.76228 0.237 53.002087 1.652 53.038467 3.168 54.033691 0.582 55.017704 3.425 56.049351 0.969 57.033306 0.505 61.010544 0.382 61.028252 0.308 65.038422 2.436 67.028824 0.321 67.04158 0.242 67.054092 0.293 68.012878 21.052 68.017387 0.259 68.019501 0.421 68.049194 0.671 68.996826 0.256 69.033279 5.704 70.028557 7.092 71.01255 0.892 79.021156 0.714 79.041451 0.5 80.049255 25.753 80.054825 0.23 80.057732 0.442 81.033325 1.02 81.056877 0.224 82.028564 2.027 82.06501 0.94 83.012535 0.253 84.044167 3.227 85.028198 1.752 92.049263 3.721 94.028549 12.498 95.023827 3.215 96.007812 6.122 96.044197 1.917 97.00753 0.224 97.028267 1.752 105.033211 0.292 108.04422 34.722 108.051773 0.338 109.028397 0.353 109.039467 0.603 109.052071 1.692 110.023552 4.205 110.059921 1.351 111.055267 0.481 113.034439 4.771 115.038849 0.741 120.044273 1.78 121.028358 0.49 122.023521 0.679 124.039146 1.261 126.055016 0.385 135.054916 0.285 136.03923 66.203003 136.049011 0.848 136.063858 0.503 137.034607 0.784 138.054916 0.32 139.008896 0.293 148.039322 1.784 150.042358 1.515 151.050293 1.459 154.049881 0.211 157.010986 0.282 163.050385 2.671 165.029587 0.256 166.049988 3.652 166.99382 0.252 167.004852 0.343 173.522919 0.214 174.028107 0.37 179.008133 0.65 179.016037 0.49 179.045319 100.0 179.074905 0.55 179.082275 0.779 179.09256 0.232 191.04538 0.902 209.056076 2.627 227.013138 0.489 227.026047 0.237 227.046997 0.265 227.066605 63.521999 227.118622 0.447 END IONS BEGIN IONS TITLE=CCMSLIB00010148298 PEPMASS=227.066 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=MCE-DRUG NAME=3736-77-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=UUGITDASWNOAGG-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148298 SCANS=18574 41.038521 4.246 42.033791 0.859 43.017765 2.508 53.002087 4.759 53.038467 9.125 54.033691 1.677 55.017704 9.863 56.049351 2.791 57.033306 1.454 61.010498 1.1 61.028252 0.886 65.038422 7.015 67.028824 0.924 67.04158 0.697 67.054092 0.845 68.012878 60.631001 68.017387 0.747 68.019501 1.213 68.049194 1.933 68.996826 0.736 69.033272 16.427 70.028542 20.426001 71.01255 2.57 79.021461 0.667 79.041451 1.441 80.049255 74.170998 80.054825 0.663 80.057732 1.273 81.033325 2.938 81.056877 0.646 82.028564 5.838 82.06501 2.706 83.012535 0.73 84.044174 9.295 85.028221 5.046 92.049263 10.717 94.028549 35.995998 95.023804 9.258 96.007805 17.632 96.044174 5.521 97.00753 0.644 97.028221 4.383 105.033211 0.841 108.04422 100.0 108.051773 0.975 109.028397 1.017 109.039467 1.737 109.052071 4.873 110.02356 12.112 110.059906 3.89 111.055267 1.384 113.034386 11.786 120.04422 5.127 121.028358 1.41 122.023575 1.955 124.039131 3.632 126.055016 1.109 135.054916 0.82 136.03923 75.012001 136.048996 0.806 137.034592 2.257 139.008896 0.843 148.039307 3.433 150.042297 4.363 151.050186 1.343 163.050354 7.693 166.050095 1.256 173.522919 0.617 179.045395 6.266 END IONS BEGIN IONS TITLE=CCMSLIB00010148299 PEPMASS=227.066 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=MCE-DRUG NAME=3736-77-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=UUGITDASWNOAGG-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148299 SCANS=18575 44.762192 0.237 61.010609 0.265 68.012871 0.382 69.033302 1.029 70.028526 3.781 79.020981 0.567 80.049271 2.464 84.044098 0.563 85.02816 0.899 92.049232 0.359 94.028557 2.195 95.024017 0.372 96.007843 0.803 96.044334 0.287 97.028259 1.752 108.044189 6.567 110.023514 2.69 110.059967 0.507 113.034393 4.771 115.038712 0.609 120.044395 0.728 122.023445 0.511 124.039207 0.346 136.039185 66.203003 136.049011 0.848 136.063858 0.503 137.034592 0.657 138.054916 0.32 148.039261 1.784 150.042633 0.306 151.050247 1.459 154.049881 0.211 157.010986 0.282 163.050354 1.674 165.029587 0.256 166.049957 3.652 166.99382 0.252 174.027878 0.235 179.008148 0.65 179.015915 0.49 179.045303 100.0 179.074905 0.55 179.082321 0.779 179.09256 0.232 191.045273 0.902 209.056168 2.293 227.046997 0.265 227.066788 16.811001 END IONS BEGIN IONS TITLE=CCMSLIB00010148300 PEPMASS=227.066 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=MCE-DRUG NAME=3736-77-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 INCHI=InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 INCHIAUX=UUGITDASWNOAGG-CCXZUQQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148300 SCANS=18576 44.762375 0.248 69.033401 0.29 70.028778 1.003 79.021202 0.796 80.049377 0.274 97.028397 0.756 108.044388 0.887 110.023666 0.544 113.034599 2.838 115.038963 0.826 136.039383 19.924 137.034698 0.336 148.039551 0.551 151.050537 0.584 163.050644 0.486 166.050018 1.748 167.004852 0.382 174.028259 0.413 179.008102 0.694 179.016205 0.422 179.045319 100.0 179.074921 0.524 179.08223 0.764 179.092575 0.255 191.045563 0.541 209.056 2.929 227.013138 0.545 227.026047 0.264 227.066559 70.822998 227.118622 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010148306 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148306 SCANS=18582 40.018253 0.268 41.026066 11.122 41.038651 0.725 41.349762 0.8 41.351986 0.573 42.033882 0.378 44.020821 0.227 44.049538 0.286 50.015148 1.158 51.022957 32.222 52.018208 2.339 53.002197 0.122 53.013454 0.287 53.038612 0.381 54.010036 0.861 54.033836 0.412 55.017853 1.317 56.0131 0.606 56.049496 0.41 63.010292 0.132 64.01815 4.461 65.025978 11.792 65.028015 0.133 65.038559 0.783 66.021225 1.465 66.033798 1.101 67.041618 0.584 68.013092 0.121 68.049431 0.374 69.044685 0.41 70.028656 0.131 70.064827 0.868 77.038536 0.158 78.033783 38.541 78.035858 0.586 79.041588 2.082 79.054176 0.163 80.013062 0.306 80.049377 1.982 82.028656 0.165 89.038528 0.519 91.054153 0.217 92.033424 0.246 92.036858 57.560001 92.039574 0.781 92.049393 0.66 93.020874 0.183 93.044662 7.073 93.057304 0.319 94.052483 0.913 94.065086 0.597 95.036499 0.343 95.049034 0.135 95.060333 1.098 96.04081 0.406 96.044327 82.141998 96.047211 0.986 96.050415 0.252 98.048637 0.131 104.049431 0.297 105.044655 3.717 106.064964 0.399 107.060287 1.075 110.059975 0.345 111.055099 0.352 116.049332 0.538 117.057266 0.214 118.05246 0.702 118.06498 0.384 119.057938 0.098 119.060318 3.478 120.031784 8.172 120.033951 0.136 120.055565 2.25 120.067963 0.331 120.08075 0.346 121.039558 1.246 121.075943 2.815 123.055222 1.769 131.060318 0.581 132.06813 0.576 133.063843 0.244 133.075912 8.758 133.078247 0.107 134.059937 0.67 135.042572 1.214 136.050476 0.643 146.034912 0.129 148.04422 0.205 148.050446 59.243 148.053421 0.766 148.056641 0.374 148.059479 0.125 148.0728 0.465 148.086792 18.297001 148.089661 0.292 149.714111 0.238 149.71701 0.426 154.041626 0.414 166.041672 0.609 173.518753 0.258 173.521866 0.271 173.524109 0.326 173.528137 0.265 176.045517 0.396 176.053802 0.28 176.064865 0.127 176.070129 0.294 176.072708 0.624 176.074997 0.21 176.081848 100.0 176.09079 0.73 176.093613 0.197 176.09584 0.155 176.117981 0.41 194.061035 0.375 209.084274 0.816 237.115601 1.249 372.15799 39.015999 372.267365 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010148307 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148307 SCANS=18583 41.349762 1.217 41.351986 0.872 44.021099 0.293 70.064827 1.32 78.033676 2.787 79.041306 0.384 80.049095 1.186 93.044426 2.52 94.052254 0.347 95.06015 0.284 96.044052 17.478001 96.050751 0.287 105.044441 2.049 106.064644 0.362 107.060036 0.717 111.054848 0.281 116.049057 0.319 118.064743 0.56 119.06012 1.041 120.031563 0.307 120.055443 1.118 120.067101 0.331 120.080772 0.38 121.039299 0.684 121.075798 2.23 123.055214 0.479 131.06012 0.413 132.0681 0.437 133.064438 0.316 133.075775 6.138 134.059738 0.669 135.042496 1.848 136.050461 0.914 148.050369 90.146004 148.0728 0.708 148.0867 21.598 154.041626 0.63 166.041672 0.926 173.518753 0.392 173.521866 0.412 173.524796 0.496 173.528137 0.403 176.045517 0.603 176.053802 0.426 176.081848 100.0 176.117981 0.624 194.061035 0.57 209.084274 1.242 237.116013 1.421 372.15799 59.368 372.267365 0.426 END IONS BEGIN IONS TITLE=CCMSLIB00010148308 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148308 SCANS=18584 70.064827 1.465 78.033623 3.092 79.041306 0.426 80.049118 1.316 93.044418 2.796 94.052254 0.385 95.06015 0.315 96.04406 19.389 96.050751 0.319 105.044403 2.273 106.064644 0.402 107.060036 0.795 111.054848 0.312 116.049057 0.354 118.064743 0.621 119.06012 1.154 120.031563 0.341 120.055443 1.24 120.067101 0.367 120.080772 0.422 121.039299 0.759 121.075798 2.474 123.055214 0.531 131.06012 0.458 132.0681 0.485 133.064438 0.35 133.07579 6.809 134.059738 0.743 135.04248 2.05 136.050461 1.013 148.050385 100.0 148.0728 0.786 148.086716 23.959 154.041397 0.699 166.041672 1.027 173.521896 0.457 173.527359 0.446 176.081894 38.939999 194.061035 0.632 209.084335 1.215 237.11618 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010148309 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148309 SCANS=18585 41.349762 2.05 41.351986 1.469 148.050369 1.523 173.518753 0.66 173.5289 0.679 176.081741 44.568001 372.157959 100.0 372.267365 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010148310 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148310 SCANS=18586 44.021099 0.293 78.033905 0.662 80.049004 0.346 93.044441 0.549 96.043983 2.314 105.044617 0.469 133.07576 3.205 135.042618 0.413 148.050369 60.125999 148.0728 0.431 148.086685 14.662 154.042068 0.34 173.52182 0.299 173.524796 0.496 176.045517 0.603 176.053802 0.426 176.081863 100.0 176.117981 0.624 209.084229 1.242 237.115982 1.421 372.160889 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010148311 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148311 SCANS=18587 70.064827 1.465 78.033623 3.092 79.041306 0.426 80.049065 1.316 93.044388 2.796 94.052254 0.385 95.06015 0.315 96.044037 19.389 96.050751 0.319 105.04438 2.273 106.064644 0.402 107.060036 0.795 111.054848 0.312 116.049057 0.354 118.064743 0.621 119.060097 1.154 120.031563 0.341 120.055443 1.24 120.067101 0.367 120.080772 0.422 121.039299 0.759 121.075737 2.474 123.054993 0.531 131.06012 0.458 132.0681 0.485 133.064438 0.35 133.07576 6.809 134.059738 0.743 135.042389 2.05 136.050461 1.013 148.050339 100.0 148.0728 0.786 148.086655 23.959 154.041397 0.699 166.041672 1.027 173.521896 0.457 176.081848 38.939999 194.061035 0.632 209.084259 1.215 237.11618 0.347 END IONS BEGIN IONS TITLE=CCMSLIB00010148312 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148312 SCANS=18588 41.349762 2.05 41.351986 1.469 148.050369 1.523 173.5289 0.679 176.081696 44.568001 372.157898 100.0 372.267365 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010148313 PEPMASS=372.159 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=MCE-DRUG NAME=trazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148313 SCANS=18589 44.021099 0.293 78.033905 0.662 80.049004 0.346 93.044441 0.549 96.043991 2.314 105.044617 0.469 133.075745 3.205 135.042618 0.413 148.050339 60.125999 148.0728 0.431 148.086655 14.662 154.042068 0.34 173.52182 0.299 176.045517 0.603 176.053802 0.426 176.081833 100.0 176.117981 0.624 209.084229 1.242 237.116074 1.421 372.160889 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010148314 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148314 SCANS=18590 41.026089 0.38 41.038677 5.668 42.033913 7.811 44.049534 1.603 47.582737 0.265 47.585358 0.309 50.01516 0.184 51.022972 1.249 53.038628 1.251 54.010059 0.164 54.033878 0.643 55.017902 0.119 55.041637 0.586 55.054272 0.811 56.049503 0.45 58.065136 2.238 62.015118 0.229 63.02293 1.356 65.038582 14.142 66.046417 0.209 67.041649 1.054 67.054237 14.5 67.05629 0.155 68.049385 3.667 69.069885 2.158 70.065086 2.888 72.080566 1.142 77.038589 0.202 79.054222 3.348 80.049469 2.02 81.05732 2.156 81.069862 2.221 82.06498 11.988 82.070595 0.164 82.073441 0.187 83.072784 6.997 91.054161 35.199001 91.056992 0.538 93.069939 0.169 94.06514 1.03 95.049156 0.758 95.072945 0.928 95.085579 0.195 96.07708 0.371 96.080704 100.0 96.083672 1.177 96.086578 0.607 96.091812 0.724 96.09481 0.505 105.033371 0.937 105.044739 0.121 105.069687 0.459 108.080788 0.427 109.088699 0.207 110.096405 25.330999 110.100899 0.222 110.105545 0.216 111.104126 6.199 111.113312 0.166 112.111984 1.251 115.054108 0.121 122.096382 0.137 124.112045 19.874001 124.127304 0.167 126.091461 0.245 128.062164 0.122 138.127243 0.167 154.122498 0.356 173.514999 0.205 173.520355 0.373 173.524307 0.481 173.531296 0.253 178.123199 0.425 216.13887 1.596 246.185928 0.925 294.185974 0.842 428.258698 15.841 END IONS BEGIN IONS TITLE=CCMSLIB00010148315 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148315 SCANS=18591 42.033817 0.525 44.049435 0.772 47.582737 0.474 47.585358 0.553 55.041515 0.407 56.049358 0.425 58.064995 0.772 65.038467 0.687 67.05407 1.376 68.049278 6.548 70.064941 1.453 72.080566 2.039 79.054276 0.37 81.069656 0.503 82.064911 21.403999 82.070595 0.294 82.073441 0.334 83.072754 12.492 91.054024 24.615999 94.065361 0.307 96.080566 100.0 96.087051 1.083 96.091812 1.292 96.09481 0.901 105.033371 1.673 105.069687 0.82 110.096268 18.952999 110.105545 0.386 111.104095 11.068 111.113312 0.296 112.111893 2.151 124.111969 18.052 124.127304 0.298 126.091461 0.437 138.127243 0.298 154.122498 0.636 173.514999 0.366 173.520355 0.667 173.524307 0.859 173.531296 0.452 178.123199 0.758 216.13887 2.85 246.185928 1.652 294.185974 1.504 428.258698 28.283001 END IONS BEGIN IONS TITLE=CCMSLIB00010148316 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148316 SCANS=18592 42.033817 0.525 44.049435 0.772 55.041515 0.407 56.049358 0.425 58.064995 0.772 65.038467 0.687 67.05407 1.376 68.049278 6.548 70.064941 1.453 72.080566 2.039 79.054276 0.37 81.069656 0.503 82.064911 21.403999 82.070595 0.294 82.073441 0.334 83.072754 12.492 91.054024 24.615999 94.065361 0.307 96.080566 100.0 96.087051 1.083 96.091812 1.292 96.09481 0.901 105.033371 1.673 105.069687 0.82 110.096268 18.952999 110.105545 0.386 111.104095 11.068 111.113312 0.296 112.111893 2.151 124.111969 18.052 124.127304 0.298 126.091461 0.437 138.127243 0.298 154.122498 0.636 173.514999 0.366 173.524307 0.859 173.531296 0.452 178.123199 0.758 216.13887 2.85 246.185928 1.652 294.185974 1.504 428.260132 3.076 END IONS BEGIN IONS TITLE=CCMSLIB00010148317 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148317 SCANS=18593 47.582737 1.675 47.585358 1.954 173.520355 2.357 428.258545 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148318 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148318 SCANS=18594 42.033817 0.525 44.049446 0.772 58.064983 0.772 65.038429 0.687 67.054039 1.311 68.049271 6.548 70.064941 1.453 72.080559 2.039 81.069603 0.438 82.064919 21.403999 83.072762 12.492 91.054024 24.615999 96.080566 100.0 96.087059 1.022 96.091797 1.292 96.094803 0.901 105.03331 1.673 105.069763 0.82 110.096268 18.952999 111.104095 11.068 112.111946 2.035 124.111961 18.052 126.091461 0.437 154.122635 0.602 178.123245 0.552 216.139008 2.85 246.185654 1.652 294.185974 1.31 428.260284 2.743 END IONS BEGIN IONS TITLE=CCMSLIB00010148319 PEPMASS=428.258 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=MCE-DRUG NAME=UMECLIDINIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 INCHI=InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 INCHIAUX=FVTWTVQXNAJTQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148319 SCANS=18595 47.582737 1.675 47.585358 1.954 428.258484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148320 PEPMASS=440.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 INCHIAUX=KMIOJWCYOHBUJS-HAKPAVFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148320 SCANS=18596 41.038746 0.192 42.03392 0.96 44.049366 0.572 54.033905 0.43 56.013172 1.033 57.01358 0.356 63.022961 0.68 65.03862 2.061 66.033882 0.608 67.017891 0.245 67.054222 0.552 68.049484 0.489 69.033463 0.501 70.064987 1.145 72.044312 4.786 80.049469 0.572 81.013542 0.509 83.024078 0.176 83.029198 0.282 85.039589 0.88 86.015083 0.264 87.022949 1.261 88.075729 0.738 89.038574 0.234 92.049522 0.827 94.065155 0.751 96.044365 0.638 98.015175 0.573 104.049545 0.536 105.013557 0.359 105.057381 0.524 106.065155 0.198 107.029243 0.577 108.044456 0.722 110.015182 0.452 110.06012 0.445 111.022964 0.808 113.038643 0.229 113.070908 1.566 114.091316 1.535 116.0494 0.368 117.057365 0.277 118.065208 0.296 120.044456 0.566 122.015228 0.422 122.040123 1.08 123.022987 0.304 131.029266 0.956 131.11792 1.632 133.044907 1.006 134.01506 0.192 134.0401 0.311 134.060104 0.754 135.02301 0.264 135.047928 0.553 136.05574 0.526 137.038666 0.492 138.033905 0.192 138.046448 0.362 139.050217 5.546 139.054306 0.351 140.049545 0.313 146.015198 0.539 146.040146 1.458 146.060181 0.198 147.02301 0.184 147.048111 0.232 147.060532 0.283 148.055771 2.885 149.038605 0.226 149.701492 0.354 149.705566 0.454 149.711685 0.473 149.714554 0.897 149.717957 0.929 149.721603 0.21 149.723816 0.236 149.726089 0.496 149.730728 0.307 150.035034 4.129 153.070038 0.321 155.029129 0.349 157.044907 3.267 158.040176 1.981 158.052841 0.403 158.128754 3.062 159.060593 1.212 160.055817 0.846 161.038696 1.692 162.035034 0.238 162.0466 0.98 162.055237 0.367 163.054367 2.831 164.049881 1.62 165.070099 0.538 166.0215 0.195 166.065338 0.985 168.037186 2.342 168.078934 0.498 169.044998 0.289 169.065079 0.343 170.052887 0.788 171.035538 1.715 171.048111 0.296 171.060654 0.532 172.031082 0.206 172.055923 2.686 173.038895 0.289 173.051254 0.497 173.517288 0.458 173.5224 0.67 173.524963 0.726 174.035278 1.114 174.071548 0.25 175.041931 0.339 176.050827 0.354 177.058456 0.595 178.065445 0.346 179.029434 0.675 179.060806 0.201 180.037231 0.791 180.080994 0.991 181.045013 4.819 182.040253 1.23 182.052887 1.441 183.048172 0.199 183.060715 7.965 184.055923 3.682 184.1082 4.908 185.063736 12.225 186.034103 0.251 186.048096 0.217 186.059006 0.244 186.071579 5.078 187.042007 0.439 187.055679 2.038 187.066727 0.512 188.049805 3.954 189.046082 9.589 189.057495 1.25 190.065338 3.457 190.09198 8.181 191.06076 0.206 191.073212 0.349 192.037155 1.32 192.068268 0.599 193.032303 0.359 193.045059 0.518 194.052811 0.221 194.060287 0.892 195.04805 1.302 196.055878 3.021 196.068512 0.557 197.051117 0.932 197.063721 1.045 198.059189 0.187 198.071594 2.249 199.041977 0.347 199.066864 0.289 199.079361 0.722 200.05043 0.991 200.074753 0.25 200.087219 3.833 201.058655 0.745 202.066544 1.37 204.056076 0.347 206.08429 0.431 207.092178 1.046 208.056 2.81 209.057724 0.198 209.063843 15.34 210.059174 0.466 210.071732 16.846001 211.055634 0.407 211.066986 2.841 211.079575 1.01 212.051041 0.327 212.074799 3.08 212.087372 1.149 213.058731 1.437 213.082504 0.622 214.06665 11.682 215.061798 0.886 215.074326 0.325 216.068634 0.322 217.076614 0.22 218.060547 1.228 219.048233 1.815 220.056122 1.758 221.051254 0.327 222.05928 0.928 222.071747 0.421 223.067047 0.215 224.074768 0.899 225.082642 0.928 226.066696 1.398 226.090454 0.845 227.098328 8.418 228.05603 0.542 228.070114 0.27 228.082291 3.571 233.626434 6.007 234.059158 0.539 235.06694 0.89 235.087143 1.305 236.074814 3.018 237.05899 0.441 237.082703 6.258 238.052628 0.183 238.060837 0.578 238.066681 33.312 238.090179 1.519 239.061905 3.23 239.098267 0.332 240.069778 5.27 242.061508 0.479 253.077393 1.462 254.085068 0.938 254.110413 0.497 255.093124 19.327 257.108917 2.048 263.081696 0.209 265.077484 0.566 266.061584 0.252 266.085449 0.389 268.06485 0.91 282.104034 0.992 283.014923 0.76 283.031128 0.742 283.060822 1.697 283.070038 0.249 283.080414 0.561 283.088501 100.0 283.161469 0.717 395.152039 3.537 440.210846 2.906 END IONS BEGIN IONS TITLE=CCMSLIB00010148321 PEPMASS=440.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 INCHIAUX=KMIOJWCYOHBUJS-HAKPAVFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148321 SCANS=18597 44.049366 0.572 70.064888 1.145 72.044167 3.082 85.039505 0.421 113.070831 1.485 114.09108 0.618 131.117844 0.439 139.050385 0.501 148.055511 0.402 150.035019 0.705 158.128677 3.062 173.517288 0.458 173.525131 0.726 184.1082 4.908 185.063385 0.522 186.071533 1.434 189.046082 4.685 190.091431 0.865 196.055511 0.543 200.087051 1.621 202.066559 0.795 207.092438 0.485 210.071915 3.272 214.066727 5.855 224.074707 0.407 227.098328 4.024 228.082153 1.63 233.626465 6.007 235.087463 0.767 237.082977 2.71 238.066803 17.804001 238.089706 0.98 240.069901 2.817 242.061661 0.479 254.08461 0.485 254.110413 0.497 255.093338 16.033001 257.108917 2.048 265.077515 0.404 268.065125 0.804 282.104034 0.992 283.014923 0.76 283.031128 0.742 283.060822 1.697 283.088562 100.0 283.161469 0.717 395.152771 3.537 440.210846 2.906 END IONS BEGIN IONS TITLE=CCMSLIB00010148322 PEPMASS=440.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 INCHIAUX=KMIOJWCYOHBUJS-HAKPAVFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148322 SCANS=18598 44.049366 1.086 70.064888 2.171 72.044167 5.845 85.039505 0.797 113.070831 2.817 114.09108 1.171 139.050385 0.949 148.055511 0.762 150.035019 1.338 158.128464 1.314 173.517288 0.868 185.063385 0.991 186.071533 2.719 189.046082 8.884 196.055511 1.029 200.087051 3.074 202.066559 1.508 207.092438 0.919 210.071915 6.206 214.066727 11.103 224.074707 0.772 227.098328 7.631 228.082153 3.092 235.087463 1.455 237.082977 5.139 238.066803 33.763 238.089706 1.859 240.069901 5.343 242.061661 0.909 254.08461 0.92 254.110413 0.942 255.093338 30.403999 265.077515 0.767 268.065125 1.525 282.104034 1.882 283.061493 1.698 283.088745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148323 PEPMASS=440.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 INCHIAUX=KMIOJWCYOHBUJS-HAKPAVFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148323 SCANS=18599 158.128922 2.166 173.524643 0.699 184.108444 4.908 233.626694 6.007 257.109344 2.048 283.015228 0.76 283.032196 0.742 283.060455 1.697 283.088837 100.0 283.162109 0.582 395.153046 3.371 440.211182 2.906 END IONS BEGIN IONS TITLE=CCMSLIB00010148324 PEPMASS=440.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vorolanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 INCHIAUX=KMIOJWCYOHBUJS-HAKPAVFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148324 SCANS=18600 131.117844 0.456 158.128555 3.182 173.525604 0.755 184.107895 4.226 190.091431 0.899 233.626221 5.573 257.108368 1.644 283.014618 0.725 283.02948 0.505 283.088196 100.0 283.16095 0.745 395.152527 3.676 440.209442 0.715 END IONS BEGIN IONS TITLE=CCMSLIB00010148325 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148325 SCANS=18601 41.038666 3.013 42.033905 3.504 43.054314 2.433 44.049564 0.539 46.028824 0.246 50.015182 0.561 51.00415 4.284 51.022984 2.096 52.365818 0.517 54.033871 1.33 55.017887 13.204 55.041691 0.963 55.054295 0.353 56.013142 0.76 56.049576 0.262 57.01355 23.198 57.069782 1.352 59.02919 1.272 60.044441 0.807 61.007336 0.274 62.015144 0.762 63.022949 8.385 65.038589 7.95 68.049469 0.874 70.021339 0.283 70.065109 100.0 70.067688 0.96 74.015106 1.295 75.004112 3.62 75.022942 0.687 76.030762 0.529 77.019745 2.9 77.038597 2.079 78.046394 1.157 79.054237 0.276 81.013519 10.282 81.069847 0.203 82.065117 1.154 83.029175 15.82 86.015091 0.459 87.022926 2.532 89.038559 2.444 90.046394 0.672 91.054222 32.856998 94.02137 0.866 95.049179 1.676 96.036987 0.657 97.044868 0.303 97.0886 0.243 98.015121 1.73 99.004158 0.586 99.022926 1.075 100.011948 0.24 100.018265 0.29 100.075653 24.497 101.019768 19.294001 101.038628 0.408 102.04641 1.768 103.054253 0.643 105.013527 0.991 105.033516 0.536 105.044754 0.3 105.069916 1.037 106.0214 0.375 107.029198 21.837999 108.037018 0.519 109.044823 3.709 110.096405 0.405 112.112099 0.579 113.038612 1.178 114.027596 0.477 114.046448 0.358 114.054855 1.705 115.035446 0.255 115.054245 31.007999 115.056358 0.513 116.06208 1.566 117.057289 0.653 117.067513 0.246 117.069878 41.884998 117.072037 0.321 118.021461 0.349 119.02919 0.492 119.049133 1.182 120.03701 0.36 121.044823 2.466 122.015076 0.532 123.023003 0.481 125.019783 5.057 125.038605 1.235 126.027611 5.35 126.046448 0.55 127.029953 0.293 127.035408 58.759998 127.037575 0.775 127.04007 0.487 127.054237 0.415 128.062119 0.402 129.044754 1.696 129.069901 1.152 130.065216 0.289 130.077805 0.351 131.029205 2.23 131.085541 1.366 132.037094 0.929 132.080704 0.664 133.032379 0.237 133.044861 38.316002 135.047882 0.513 135.060471 1.138 136.055756 2.056 137.039673 0.34 138.027618 1.074 139.035431 2.558 140.03064 1.354 140.043228 1.361 140.106857 0.289 141.051041 4.535 142.06514 0.299 143.02916 1.483 143.049225 0.578 143.085739 0.7 144.037079 1.585 144.080826 0.672 145.044876 1.926 146.052704 0.287 146.096466 0.278 147.035324 1.754 148.030487 0.395 148.05571 0.574 149.703049 0.293 149.709656 0.547 149.713455 0.393 149.715668 1.046 149.717941 0.568 149.723785 0.466 150.027573 0.527 151.035431 17.806999 152.043289 0.401 153.038559 19.659 153.051025 96.925003 153.056747 1.067 153.060242 0.231 154.046265 3.809 156.061951 5.152 159.116898 0.842 160.055756 0.567 161.039795 0.661 161.063538 0.543 162.071487 1.675 162.091232 0.234 163.035477 1.864 163.05545 3.327 164.043289 7.905 165.051147 14.004 166.046402 2.401 167.030212 0.289 167.05426 0.946 167.066635 0.3 168.062088 5.418 171.116959 0.86 173.051147 3.133 173.516449 0.684 173.521469 0.372 173.523621 0.964 173.52626 0.746 180.038498 0.293 180.062134 2.827 181.046127 14.166 182.077789 35.764 188.133667 0.224 188.143524 44.387001 191.041656 4.974 192.062134 0.89 193.046341 0.257 200.143555 5.523 204.13829 0.629 206.154266 15.57 206.160187 0.236 210.060974 0.363 210.072769 60.875 216.138931 0.655 218.154205 52.835999 218.16655 0.296 386.193176 2.624 397.20755 0.57 415.219849 6.12 471.282074 20.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010148326 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148326 SCANS=18602 42.033726 1.895 52.365818 1.671 55.017757 3.112 57.069782 4.374 70.064941 100.0 70.069138 2.142 91.053909 2.025 100.075516 35.592999 114.054855 5.516 117.06971 4.567 127.035324 5.493 131.085342 1.69 132.080444 1.754 141.050568 1.722 143.085922 2.101 153.051041 12.077 156.061996 8.025 159.116989 2.725 162.071655 1.627 165.051147 19.452999 168.062073 9.655 171.116928 2.782 173.516449 2.214 173.522629 2.877 173.525146 2.576 180.062241 5.051 181.046158 21.281 182.077881 58.366001 188.143585 72.698997 200.143555 17.868999 204.13829 2.035 206.154297 20.106001 210.072845 71.627998 216.138931 2.12 218.154282 86.275002 386.193176 8.488 397.20755 1.843 415.219849 19.802 471.282074 67.030998 END IONS BEGIN IONS TITLE=CCMSLIB00010148327 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148327 SCANS=18603 42.033726 1.895 55.017757 3.112 57.069721 4.374 70.064911 100.0 70.069138 2.142 91.053909 2.025 100.07547 35.592999 114.054855 5.516 117.06971 4.567 127.035324 5.493 131.085342 1.69 132.080444 1.754 141.050568 1.722 143.085922 2.101 153.051056 12.077 156.061966 8.025 159.117233 2.725 162.071655 1.627 165.051208 19.452999 168.062088 9.655 171.11702 2.782 173.516174 2.214 180.062225 5.051 181.046173 21.281 182.077896 58.366001 188.143631 52.624001 200.143738 11.392 206.154388 4.187 210.072983 40.518002 218.154434 26.709 386.193604 1.591 END IONS BEGIN IONS TITLE=CCMSLIB00010148328 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148328 SCANS=18604 52.365818 2.493 173.517731 3.303 173.522629 4.292 218.154129 3.073 415.219879 29.542 471.282135 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148329 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148329 SCANS=18605 57.069862 3.629 70.065063 33.014999 100.075615 18.268 153.05098 2.12 156.062149 1.857 159.116592 1.936 165.050919 4.886 168.062027 3.017 171.116791 2.435 173.515045 1.827 173.525146 2.986 180.062286 2.174 181.046127 7.31 182.077866 24.118 188.143539 84.264 200.143448 20.712 204.13829 2.358 206.154282 23.305 210.072754 83.023003 216.138931 2.458 218.154251 100.0 386.193085 9.839 397.20755 2.136 415.219788 21.135 471.279694 1.837 END IONS BEGIN IONS TITLE=CCMSLIB00010148330 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148330 SCANS=18606 42.033726 1.895 55.017731 3.112 57.069763 4.374 70.064919 100.0 70.069138 2.142 91.053909 2.025 100.075478 35.592999 114.054802 5.516 117.069786 4.567 127.035324 5.493 131.085342 1.69 132.080444 1.754 141.050568 1.722 143.085922 2.101 153.050995 12.077 156.061935 8.025 159.117233 2.725 162.071655 1.627 165.051163 19.452999 168.062042 9.655 171.11702 2.782 180.062134 5.051 181.046158 21.281 182.077866 58.366001 188.1436 52.624001 200.143723 11.392 206.15419 4.187 210.072937 40.518002 218.154419 26.709 386.193604 1.591 END IONS BEGIN IONS TITLE=CCMSLIB00010148331 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148331 SCANS=18607 52.365818 2.493 173.517731 3.303 218.154129 3.073 415.219818 29.542 471.281921 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148332 PEPMASS=471.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PF-00446687 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)[C@@]1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1 INCHIAUX=WHPJOAUPIZDJNX-AGGGUQDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148332 SCANS=18608 57.069908 3.629 70.065125 33.014999 100.075653 18.268 153.05098 2.12 156.062149 1.857 159.116592 1.936 165.050903 4.886 168.062027 3.017 171.116791 2.435 173.515045 1.827 180.062286 2.174 181.046051 7.31 182.07782 24.118 188.143509 84.264 200.143417 20.712 204.13829 2.358 206.154236 23.305 210.072693 83.023003 216.138931 2.458 218.15416 100.0 386.192871 9.839 397.20755 2.136 415.219299 21.135 471.279694 1.837 END IONS BEGIN IONS TITLE=CCMSLIB00010148333 PEPMASS=556.255 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=MCE-DRUG NAME=E6130 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 INCHI=InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 INCHIAUX=JTJKDYLEMNXXER-UZTOHYMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148333 SCANS=18609 41.038673 0.874 42.033936 0.539 51.022984 1.879 53.038628 2.052 55.054256 21.976999 56.049423 14.719 65.038521 2.193 67.054176 38.858002 69.069885 0.48 79.054169 1.53 80.062057 0.85 82.065018 19.111 83.029228 0.516 84.080704 63.227001 84.086288 1.155 89.038506 0.668 91.054199 2.664 93.069847 7.377 94.064949 2.016 95.049095 1.685 95.08548 100.0 95.091843 1.331 96.080711 1.611 101.107239 5.646 107.02919 1.494 108.037041 0.795 110.096359 0.578 113.059715 1.845 122.096443 0.804 124.112 0.678 138.027588 1.381 140.070724 3.713 141.078247 2.148 143.005905 9.567 148.111984 0.473 149.683105 0.498 149.690323 0.494 149.693893 0.509 149.697678 0.532 149.70108 0.887 149.70491 1.285 149.70929 1.362 149.71283 2.504 149.715942 2.988 149.719513 2.352 149.724136 1.443 149.727997 1.336 149.73172 0.665 149.73526 0.496 149.738922 0.535 149.74617 0.5 150.127701 2.332 158.03389 3.066 167.081589 1.937 170.016769 1.674 170.081665 2.763 171.000931 2.312 173.5177 1.507 173.521637 0.936 173.523712 2.363 173.526596 1.573 175.01239 1.462 176.143723 4.858 178.159256 63.741001 193.002914 69.975998 195.185852 3.947 202.023331 3.053 222.029755 4.282 223.144348 1.01 234.029846 0.879 253.155243 1.758 274.06131 3.25 288.077179 1.027 302.056274 2.236 318.087921 2.106 334.082275 10.098 342.071289 2.387 361.092896 18.604 362.077026 5.499 379.104706 3.589 444.166321 9.406 462.177338 2.274 538.244385 5.049 556.254639 15.326 END IONS BEGIN IONS TITLE=CCMSLIB00010148334 PEPMASS=556.255 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=MCE-DRUG NAME=E6130 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 INCHI=InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 INCHIAUX=JTJKDYLEMNXXER-UZTOHYMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148334 SCANS=18610 55.05418 13.684 56.049404 14.719 65.038383 2.193 67.054115 38.858002 79.0541 1.53 82.065018 19.111 84.080681 63.227001 84.086288 1.155 91.054146 1.501 93.069794 7.377 94.06485 2.016 95.048958 1.591 95.085434 100.0 95.091843 1.331 96.080643 1.611 101.107239 5.646 113.059715 1.845 140.070724 3.713 141.078247 2.148 167.081619 1.756 170.016769 1.674 170.081665 2.763 173.5177 1.507 173.523148 2.099 175.01239 1.273 176.143723 4.858 178.159302 63.741001 193.003021 69.975998 195.185852 3.947 202.023361 3.053 222.029755 4.282 223.144348 1.01 253.155243 1.758 274.06131 3.25 288.077179 1.027 302.056274 2.236 318.087921 2.106 334.082458 10.098 342.071289 2.387 361.09314 18.604 362.077301 5.499 379.104706 3.589 444.166321 9.406 462.177338 2.274 538.244385 5.049 556.254639 15.326 END IONS BEGIN IONS TITLE=CCMSLIB00010148335 PEPMASS=556.255 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=MCE-DRUG NAME=E6130 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 INCHI=InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 INCHIAUX=JTJKDYLEMNXXER-UZTOHYMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148335 SCANS=18611 55.054146 13.684 56.049385 14.719 65.038383 2.193 67.054085 38.858002 79.0541 1.53 82.064972 19.111 84.080627 63.227001 84.086288 1.155 91.054146 1.501 93.069717 7.377 94.06485 2.016 95.048958 1.591 95.085388 100.0 95.091843 1.331 96.080643 1.611 101.107117 2.247 113.059715 1.845 140.070786 3.713 141.078247 2.148 167.081619 1.756 170.016769 1.674 170.081635 2.763 173.517075 1.505 175.01239 1.273 176.143646 2.278 178.159378 22.291 193.003036 69.975998 202.023361 3.053 222.029999 3.979 223.144348 1.01 274.061218 3.25 288.077179 1.027 302.055817 1.271 318.087921 2.106 334.082916 9.186 361.093597 10.272 362.078156 1.639 444.166473 1.214 END IONS BEGIN IONS TITLE=CCMSLIB00010148336 PEPMASS=556.255 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=MCE-DRUG NAME=E6130 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 INCHI=InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 INCHIAUX=JTJKDYLEMNXXER-UZTOHYMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148336 SCANS=18612 173.518311 9.833 178.158951 8.62 195.186279 7.074 538.244751 20.934 556.254639 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148337 PEPMASS=556.255 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=MCE-DRUG NAME=E6130 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1 INCHI=InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 INCHIAUX=JTJKDYLEMNXXER-UZTOHYMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148337 SCANS=18613 55.054302 5.941 56.049458 8.78 67.054207 17.223 82.065086 19.965 84.080757 73.268997 93.070038 3.666 95.085495 100.0 101.107292 8.581 140.070572 1.864 170.081696 2.929 173.523148 3.19 176.143768 7.384 178.159286 96.887001 193.002945 14.32 195.18573 5.999 222.029526 6.509 253.155243 2.672 274.061554 1.552 302.056519 3.398 334.082031 15.349 342.071289 3.628 361.092865 28.278 362.077026 8.358 379.104706 5.455 444.16629 14.297 462.177338 3.457 538.244141 7.675 END IONS BEGIN IONS TITLE=CCMSLIB00010148338 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148338 SCANS=18614 41.038654 0.56 43.017769 0.221 50.015163 0.3 51.02298 2.224 54.010124 0.098 62.015102 0.293 63.022942 2.312 65.038567 22.624001 65.041183 0.127 76.039246 7.128 76.043953 0.126 76.046555 0.122 89.038658 0.688 90.046547 0.127 91.046875 0.308 91.049881 0.192 91.054176 100.0 91.056786 1.017 91.059921 1.003 91.064362 1.448 91.0672 0.937 91.071503 0.449 95.049187 0.154 102.046471 0.12 115.054245 3.043 116.062042 0.116 117.069847 3.7 117.072372 0.074 120.080917 0.418 127.05423 0.132 128.062073 1.496 129.069885 0.931 137.042053 0.368 145.061417 0.075 145.064835 4.443 147.080551 0.298 149.707809 0.293 149.709961 0.116 149.71376 0.326 149.716187 0.445 149.720169 0.323 149.722672 0.072 150.046432 0.149 150.951401 0.191 152.062119 0.224 155.06041 0.155 157.064896 2.577 163.054352 0.088 165.070099 0.142 166.086502 0.661 173.509064 0.112 173.515259 0.166 173.520752 0.221 173.524628 0.384 173.532166 0.154 177.037079 0.556 178.07782 0.528 179.052795 1.447 179.0858 0.33 181.101303 0.121 191.052658 0.418 191.085632 0.554 192.094482 0.109 193.101486 0.443 202.077988 0.208 202.086792 0.675 207.081253 0.132 207.117142 0.882 208.079514 0.332 215.085907 0.076 217.101624 0.289 235.112152 6.191 235.139465 0.138 241.104904 0.567 269.100128 22.356001 278.085327 0.396 298.126862 2.42 326.121368 1.674 344.132141 7.949 386.142609 0.166 END IONS BEGIN IONS TITLE=CCMSLIB00010148339 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148339 SCANS=18615 43.017769 0.221 65.038452 1.867 76.039246 7.128 76.043953 0.126 76.046555 0.122 89.039093 0.136 90.046547 0.127 91.046875 0.308 91.0541 100.0 91.059914 1.003 91.064362 1.448 91.0672 0.937 91.071503 0.449 115.054169 0.689 117.069809 3.7 120.080917 0.418 128.062103 0.146 129.069885 0.931 137.04213 0.368 145.06488 4.214 147.080597 0.116 149.707809 0.293 149.71579 0.166 149.720581 0.323 150.951401 0.191 157.065002 1.947 166.086533 0.661 173.509064 0.112 173.515259 0.166 173.520386 0.221 173.524796 0.384 173.532166 0.154 177.037094 0.556 178.077652 0.207 179.052795 1.447 179.085831 0.33 181.101303 0.121 191.052673 0.418 191.085617 0.502 192.094482 0.109 193.101562 0.358 202.086792 0.675 207.081253 0.132 207.117325 0.882 208.079514 0.332 217.101822 0.211 235.112366 3.724 235.139465 0.138 241.104965 0.567 269.100159 22.356001 278.085327 0.396 298.126862 2.42 326.121368 1.674 344.132141 7.949 386.142609 0.166 END IONS BEGIN IONS TITLE=CCMSLIB00010148340 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148340 SCANS=18616 76.039307 18.299 91.054253 100.0 91.059502 2.004 120.081001 1.08 137.042267 0.608 145.065018 8.949 149.707809 1.024 149.720581 1.13 166.086609 1.959 173.515259 0.581 173.519958 0.714 173.532074 0.477 177.036835 0.726 179.052872 2.76 191.052872 0.716 202.086884 1.832 207.117523 1.44 208.079437 0.866 235.112381 10.817 241.105148 1.279 269.100189 78.245003 278.08551 1.387 298.126953 8.469 326.121368 5.86 344.132141 27.820999 386.142609 0.581 END IONS BEGIN IONS TITLE=CCMSLIB00010148341 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148341 SCANS=18617 43.017769 0.221 65.038445 1.867 76.039146 0.763 89.039093 0.136 90.046547 0.127 91.046875 0.308 91.054047 100.0 91.060135 1.003 91.064339 1.448 91.067169 0.937 91.071503 0.449 115.054169 0.689 117.069794 3.7 128.062103 0.146 129.069885 0.931 137.041977 0.246 145.06485 4.01 147.080597 0.116 149.71579 0.166 150.951401 0.191 157.064957 1.947 173.520767 0.221 173.525208 0.308 178.077652 0.207 179.051865 0.132 179.085831 0.33 181.101303 0.121 191.052414 0.118 191.085663 0.502 192.094482 0.109 193.101578 0.358 207.081253 0.132 207.117218 0.478 217.101822 0.211 235.112549 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010148342 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148342 SCANS=18618 65.038582 0.216 76.039207 12.337 76.043953 0.219 76.046555 0.211 91.054131 100.0 91.059921 1.34 91.064407 1.286 91.067268 0.84 117.070023 0.405 120.080856 0.724 137.042175 0.637 145.06485 7.294 157.065247 0.604 166.086456 1.144 173.509064 0.195 173.52446 0.664 173.532257 0.267 177.037201 0.962 179.052841 2.505 191.052658 0.724 191.085464 0.248 193.101547 0.258 202.086716 1.169 207.117294 1.527 208.079575 0.575 235.11232 6.445 235.139465 0.239 241.104843 0.981 269.100159 34.873001 278.084778 0.244 298.12674 2.429 326.121307 0.739 344.132202 3.431 END IONS BEGIN IONS TITLE=CCMSLIB00010148343 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148343 SCANS=18619 76.039314 18.299 91.054253 100.0 91.059502 2.004 120.081001 1.08 137.042267 0.608 145.065018 8.949 149.707809 1.024 149.720581 1.13 166.086609 1.959 173.515259 0.581 173.532074 0.477 177.036835 0.726 179.052872 2.76 191.052872 0.716 202.086884 1.832 207.117523 1.44 208.079437 0.866 235.112381 10.817 241.105148 1.279 269.100189 78.245003 278.08551 1.387 298.126953 8.469 326.121368 5.86 344.132141 27.820999 386.142609 0.581 END IONS BEGIN IONS TITLE=CCMSLIB00010148344 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148344 SCANS=18620 43.017769 0.221 65.038445 1.867 76.039146 0.763 89.039093 0.136 90.046547 0.127 91.046875 0.308 91.054047 100.0 91.060135 1.003 91.064339 1.448 91.067169 0.937 91.071503 0.449 115.054169 0.689 117.069794 3.7 128.062103 0.146 129.069885 0.931 137.041977 0.246 145.06485 4.01 147.080597 0.116 149.71579 0.166 157.064957 1.947 173.525208 0.308 178.077652 0.207 179.051865 0.132 179.085831 0.33 181.101303 0.121 191.052414 0.118 191.085663 0.502 192.094482 0.109 193.101578 0.358 207.081253 0.132 207.117218 0.478 217.101822 0.211 235.112549 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010148345 PEPMASS=386.142 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=MCE-DRUG NAME=Racecadotril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148345 SCANS=18621 65.038582 0.216 76.039207 12.337 76.043953 0.219 76.046555 0.211 91.054131 100.0 91.059921 1.34 91.064407 1.286 91.067268 0.84 117.070023 0.405 120.080856 0.724 137.042175 0.637 145.06485 7.294 157.065247 0.604 166.086456 1.144 173.509064 0.195 173.52446 0.664 177.037201 0.962 179.052841 2.505 191.052658 0.724 191.085464 0.248 193.101547 0.258 202.086716 1.169 207.117294 1.527 208.079575 0.575 235.112335 6.445 235.139465 0.239 241.104843 0.981 269.100159 34.873001 278.084778 0.244 298.12674 2.429 326.121307 0.739 344.132202 3.431 END IONS BEGIN IONS TITLE=CCMSLIB00010148346 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148346 SCANS=18622 41.038677 0.236 42.033924 1.027 44.049564 0.384 51.022991 0.156 53.038643 3.522 54.033924 0.431 55.054295 0.432 56.049492 1.873 58.065193 0.167 65.038605 2.495 66.033829 0.466 67.041641 0.352 67.05423 1.068 67.543106 0.243 68.049461 3.639 69.044739 1.074 70.065109 3.072 71.046593 0.17 78.033821 0.452 79.041634 0.588 79.054237 0.688 80.049461 4.289 81.044731 0.694 81.057281 0.479 81.069939 0.144 82.052544 0.897 82.065147 0.554 83.060379 3.384 84.080704 15.732 84.086365 0.338 85.076073 0.24 89.03862 0.143 91.041725 0.242 91.054245 0.73 92.049484 3.057 93.044731 0.48 93.057335 1.761 94.05249 0.199 94.065132 3.049 95.049187 0.202 95.060371 3.694 96.044411 0.847 96.068222 0.178 97.076042 0.665 103.054283 0.171 104.049484 0.854 105.044731 0.989 105.057449 0.155 106.052574 1.004 106.06514 1.63 107.060387 7.004 108.055672 0.218 108.068222 0.722 108.080795 1.358 109.063454 0.578 109.076004 0.632 110.060074 8.668 110.071342 0.301 116.0495 0.381 117.057327 0.715 118.052597 0.704 118.065178 0.983 119.060425 6.827 120.055656 0.316 120.068214 0.296 121.076035 0.432 122.071304 1.145 123.079086 1.764 123.091782 0.173 124.086937 4.776 125.07093 0.566 126.010979 0.245 128.049515 0.172 129.044586 0.146 129.057281 0.142 130.065231 0.851 131.06041 1.644 132.055634 0.588 132.068237 1.178 132.080978 0.191 133.063492 0.402 133.076035 1.224 134.071289 1.846 135.055298 0.186 135.079163 0.991 135.091705 2.033 136.086975 1.626 138.010559 0.305 139.018295 0.878 140.025726 0.23 140.049408 0.192 142.052612 0.546 143.060471 0.54 144.05571 0.29 144.068344 0.289 144.080887 0.321 145.076096 0.737 146.071304 1.721 146.083786 0.275 147.079163 0.767 147.091736 0.246 148.08696 1.077 149.070908 0.149 149.082169 0.959 149.094803 0.278 149.703735 0.142 149.71019 0.173 149.712662 0.512 149.715607 0.89 149.718842 0.489 149.721588 0.149 149.725067 0.173 150.066208 0.256 150.102844 0.348 152.082016 0.206 152.997101 0.281 153.990692 0.234 154.005356 8.932 155.060394 0.469 156.068268 0.611 157.063568 0.24 157.076096 2.623 158.07132 0.615 158.084076 0.236 159.06662 0.139 159.079208 0.379 159.091751 0.927 160.087021 2.326 161.082245 1.225 161.094803 0.283 162.090225 0.252 162.102646 0.612 163.097778 0.525 165.113831 0.249 166.00531 0.395 167.013306 1.117 168.021271 1.295 168.055954 0.155 168.068344 0.246 169.06369 0.412 169.076126 0.517 170.071442 1.234 170.083923 0.245 171.008713 0.412 171.079208 1.216 171.091751 1.445 172.074493 0.563 172.087082 2.001 173.082275 2.092 173.095032 1.485 173.107483 0.256 173.51712 0.409 173.521912 0.589 173.524536 0.671 173.526886 0.197 173.530396 0.453 174.090164 0.445 174.102814 1.075 175.097961 1.406 175.111313 0.394 177.113739 1.699 180.055695 0.244 181.063614 0.184 181.076263 0.141 182.071533 0.486 182.083908 0.137 183.008316 0.578 183.079269 0.949 183.091721 0.592 184.016022 0.211 184.074585 0.32 184.087112 10.377 185.082336 2.326 185.09494 0.649 186.090149 0.818 186.102798 2.025 187.097961 1.795 187.110474 0.444 188.105743 1.309 188.118317 1.043 189.113525 0.638 190.108734 0.179 191.073227 0.17 191.129532 0.23 192.068298 0.334 192.137131 1.182 193.063675 0.446 193.076141 0.17 193.144943 0.682 194.071426 0.383 195.091751 0.178 196.074554 0.181 196.08699 0.8 197.082306 1.324 197.094818 0.373 197.107559 0.194 198.090149 0.981 198.102768 2.439 199.098068 2.245 199.110565 0.675 200.105545 0.59 200.118393 2.685 200.121231 0.29 201.113708 4.773 202.108994 0.536 202.121521 1.126 202.133972 0.179 203.129044 0.237 204.124603 0.9 207.079468 0.182 208.087189 0.545 209.082458 1.089 209.095245 0.218 209.107727 0.14 210.090302 1.568 210.10289 0.608 211.098053 1.697 212.105728 0.656 212.118469 2.598 212.12291 0.242 213.1138 8.745 214.108932 0.284 214.121628 2.406 214.134186 0.419 215.116745 1.06 215.129471 2.559 217.145218 0.307 218.140427 1.673 219.068176 0.315 219.091919 0.265 221.08252 0.128 221.095093 0.359 222.090515 0.175 222.102905 0.488 223.06366 1.172 223.098099 1.062 224.105865 0.966 224.118484 1.278 225.113831 19.427999 225.126694 0.151 225.139481 0.311 226.121536 0.579 226.134262 0.78 227.11705 0.196 227.129501 5.65 228.124649 1.159 228.137268 0.864 229.14505 1.729 230.140549 1.067 231.148209 8.545 231.983383 2.207 232.155991 16.421 233.095215 0.268 234.103149 0.489 235.098038 0.312 236.118668 0.801 237.113724 1.506 238.121384 0.975 238.133682 0.212 239.12944 4.78 240.124588 0.19 240.137405 4.329 240.149765 1.232 241.145111 1.012 242.140396 4.383 243.148087 2.368 243.16069 0.324 244.156158 1.64 250.134857 0.369 251.128906 0.441 252.137146 0.207 253.145157 8.644 253.175522 0.266 254.142822 0.532 255.149124 0.51 255.160599 0.208 256.155884 11.9 257.163879 9.706 257.17627 1.296 258.135376 0.137 258.171326 0.541 265.145416 0.445 266.153046 0.779 267.160828 4.141 268.156372 0.496 269.164032 0.237 270.103821 0.429 270.139801 0.159 270.147705 0.941 270.154175 0.742 270.157196 0.283 270.171631 100.0 270.188599 0.575 270.19339 0.15 270.198639 0.242 270.240234 0.456 271.166687 0.28 272.187378 0.778 282.17215 1.235 283.179474 0.792 284.158386 0.288 284.168488 0.54 284.17276 0.219 284.187378 91.720001 284.201935 0.493 284.205658 0.635 284.210632 0.202 299.1987 3.198 301.213928 28.181999 327.192963 0.424 532.096497 0.323 532.188721 7.576 END IONS BEGIN IONS TITLE=CCMSLIB00010148347 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148347 SCANS=18623 56.049374 2.05 67.054214 0.469 68.049286 1.515 70.064957 3.108 80.049248 0.911 84.080612 26.728001 84.086365 0.574 94.065002 1.129 95.060135 0.489 106.065063 0.402 107.060371 0.656 108.080795 0.648 109.075813 0.556 119.060547 0.414 122.071487 0.394 123.078873 0.438 124.086861 2.527 126.010979 0.417 133.075699 0.466 134.071198 0.809 135.079178 1.337 135.09166 1.273 136.086945 1.694 138.010559 0.519 139.01828 1.492 140.025726 0.39 146.071167 0.778 147.079239 1.303 148.08696 1.83 149.08194 0.63 149.094788 0.472 150.103073 0.591 152.997101 0.477 153.990692 0.398 154.005356 15.176 160.087173 1.648 161.082108 1.228 161.094681 0.472 162.102692 0.815 163.097122 0.514 166.005127 0.67 167.013275 1.897 168.021332 2.2 171.009171 0.701 171.078339 0.397 172.087219 1.262 173.081467 0.586 173.095215 2.524 173.51712 0.695 173.521561 1.001 173.530396 0.77 174.102997 1.557 175.097809 1.204 175.111847 0.67 177.113815 2.242 183.008347 0.982 184.087311 2.33 186.103302 1.068 187.098038 1.914 188.105804 1.496 189.113373 1.084 191.129623 0.392 192.137131 2.008 193.144928 1.158 198.103134 1.805 199.098328 3.205 200.104141 0.458 200.121231 0.492 201.113815 8.109 202.121567 1.913 203.129044 0.403 204.124603 1.01 211.097168 0.495 212.105499 0.775 212.12291 0.411 213.114059 8.575 214.121719 4.088 215.129532 4.348 217.145218 0.522 218.140503 2.842 219.068176 0.535 223.06366 1.99 224.118423 2.172 225.11409 13.793 225.139481 0.528 227.129623 9.062 228.137131 1.468 229.145004 1.326 230.1409 1.814 231.148331 6.785 231.983459 3.75 232.156204 12.015 236.119125 0.816 238.120316 0.41 239.129791 6.926 240.137619 6.476 241.145416 1.72 242.140533 5.637 244.156189 2.787 250.135162 0.627 251.12854 0.749 253.14537 14.686 253.175522 0.452 254.142822 0.903 255.150482 0.686 256.156219 8.031 257.164032 16.490999 258.170929 0.574 265.145416 0.756 266.153046 1.324 267.161102 5.127 268.156525 0.842 270.103821 0.729 270.147278 1.599 270.172028 100.0 270.240234 0.775 272.187592 1.321 282.172211 2.099 283.179718 1.209 284.158386 0.49 284.187744 77.764 299.1987 5.433 301.214233 38.047001 327.192963 0.721 532.096497 0.549 532.188721 12.872 END IONS BEGIN IONS TITLE=CCMSLIB00010148348 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148348 SCANS=18624 56.049374 2.358 67.054214 0.539 68.049286 1.742 70.064934 3.574 80.049248 1.047 84.080597 30.733999 84.086365 0.66 94.065002 1.298 95.060135 0.562 106.065063 0.462 107.060371 0.754 108.080795 0.745 109.075813 0.639 119.060547 0.476 122.071487 0.453 123.078873 0.504 124.086861 2.905 126.010979 0.479 133.075699 0.536 134.071198 0.93 135.079178 1.537 135.09166 1.464 136.086945 1.948 138.010559 0.597 139.01828 1.715 140.025726 0.448 146.071167 0.894 147.079239 1.498 148.08696 2.104 149.08194 0.725 149.094788 0.543 150.103073 0.68 152.997101 0.548 153.990692 0.458 154.005371 17.450001 160.087173 1.895 161.082108 1.413 161.094681 0.543 162.102692 0.938 163.097122 0.591 166.005127 0.771 167.013275 2.181 168.021332 2.53 171.009171 0.806 171.078339 0.456 172.087219 1.451 173.081467 0.674 173.0952 2.902 173.520813 1.152 173.5298 0.509 174.102997 1.79 175.097809 1.385 175.111847 0.771 177.113815 2.577 183.008347 1.129 184.087311 2.679 186.103302 1.228 187.098038 2.201 188.105774 1.461 189.113373 1.246 191.129623 0.45 192.13736 1.227 193.145248 1.332 198.103134 2.075 199.098206 3.685 200.104141 0.526 200.121231 0.566 201.113861 9.325 202.121536 2.199 203.129044 0.464 204.124603 1.161 211.097168 0.569 212.105499 0.891 212.12291 0.472 213.11409 9.86 214.121841 4.701 215.129593 4.999 217.145218 0.6 218.140778 3.269 224.118378 2.497 225.11412 15.86 225.139481 0.607 227.129608 10.42 228.137039 1.688 229.145004 1.524 230.140701 2.085 231.148407 7.802 231.983627 4.312 232.156433 8.532 236.119125 0.938 238.120316 0.471 239.129807 7.964 240.138092 4.907 241.145584 1.977 242.140579 6.482 244.156403 3.205 250.135162 0.72 251.12854 0.861 253.145569 16.886999 253.175522 0.52 254.142822 1.039 255.150482 0.789 256.156311 9.235 257.164642 4.151 258.170929 0.66 265.145416 0.869 266.15274 0.568 267.161346 5.896 268.157501 0.968 270.103821 0.838 270.147278 1.838 270.172272 100.0 272.187805 1.519 282.172394 2.413 284.158386 0.564 284.18808 48.956001 299.198975 5.193 301.214844 5.346 END IONS BEGIN IONS TITLE=CCMSLIB00010148349 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148349 SCANS=18625 173.51712 5.398 173.522476 6.35 284.187103 31.665001 301.213745 12.288 532.096497 4.262 532.188904 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148350 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148350 SCANS=18626 70.064987 2.045 84.080627 19.593 154.005295 7.182 173.095261 0.751 173.530746 0.77 188.10582 1.496 192.137009 2.008 193.144547 0.978 199.09874 1.014 201.113663 2.219 202.121597 1.218 213.113907 1.376 214.121567 3.56 215.129425 2.147 218.140106 1.938 219.068176 0.535 223.06366 1.99 224.118561 0.85 225.113907 2.265 227.129684 2.601 228.137268 1.118 230.141418 0.73 231.148254 6.681 231.983276 3.629 232.156052 12.015 239.129715 1.989 240.137314 6.476 241.144974 0.624 242.14032 1.133 244.155777 1.438 253.144913 6.095 256.156067 3.82 257.16391 16.490999 266.153168 1.324 267.160706 2.868 268.155243 0.625 270.171783 100.0 270.240234 0.775 272.187347 1.205 282.171783 0.93 283.179718 1.209 284.187592 77.764 299.198456 5.433 301.214172 38.047001 327.192963 0.721 532.188049 3.179 END IONS BEGIN IONS TITLE=CCMSLIB00010148351 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148351 SCANS=18627 56.049374 2.358 67.054214 0.539 68.049286 1.742 70.064934 3.574 80.049248 1.047 84.080597 30.733999 84.086365 0.66 94.065002 1.298 95.060135 0.562 106.065063 0.462 107.060371 0.754 108.080795 0.745 109.075813 0.639 119.060547 0.476 122.071487 0.453 123.078873 0.504 124.086861 2.905 126.010979 0.479 133.075699 0.536 134.071198 0.93 135.079178 1.537 135.09166 1.464 136.086945 1.948 138.010559 0.597 139.01828 1.715 140.025726 0.448 146.071167 0.894 147.079239 1.498 148.08696 2.104 149.08194 0.725 149.094788 0.543 150.103073 0.68 152.997101 0.548 153.990692 0.458 154.005371 17.450001 160.087173 1.895 161.082108 1.413 161.094681 0.543 162.102692 0.938 163.097122 0.591 166.005127 0.771 167.013275 2.181 168.021332 2.53 171.009171 0.806 171.078339 0.456 172.087219 1.451 173.081467 0.674 173.0952 2.902 173.5298 0.509 174.102997 1.79 175.097809 1.385 175.111847 0.771 177.113815 2.577 183.008347 1.129 184.087311 2.679 186.103302 1.228 187.098038 2.201 188.105774 1.461 189.113373 1.246 191.129623 0.45 192.13736 1.227 193.145248 1.332 198.103134 2.075 199.098206 3.685 200.104141 0.526 200.121231 0.566 201.113861 9.325 202.121536 2.199 203.129044 0.464 204.124603 1.161 211.097168 0.569 212.105499 0.891 212.12291 0.472 213.11409 9.86 214.121841 4.701 215.129593 4.999 217.145218 0.6 218.140778 3.269 224.118378 2.497 225.114151 15.86 225.139481 0.607 227.129608 10.42 228.137039 1.688 229.145004 1.524 230.140701 2.085 231.148407 7.802 231.983627 4.312 232.156433 8.532 236.119125 0.938 238.120316 0.471 239.129807 7.964 240.138092 4.907 241.145584 1.977 242.140579 6.482 244.156403 3.205 250.135162 0.72 251.12854 0.861 253.145538 16.886999 253.175522 0.52 254.142822 1.039 255.150482 0.789 256.156311 9.235 257.164642 4.151 258.170929 0.66 265.145416 0.869 266.15274 0.568 267.161346 5.896 268.157501 0.968 270.103821 0.838 270.147278 1.838 270.172272 100.0 272.187805 1.519 282.172394 2.413 284.158386 0.564 284.18808 48.956001 299.198975 5.193 301.214844 5.346 END IONS BEGIN IONS TITLE=CCMSLIB00010148352 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148352 SCANS=18628 173.522476 6.35 284.187103 31.665001 301.213745 12.288 532.096497 4.262 532.188843 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148353 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Presatovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1 INCHIAUX=GOFXWTVKPWJNGD-UWJYYQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148353 SCANS=18629 70.064987 2.045 84.080635 19.593 154.005295 7.182 173.095261 0.751 173.530075 0.671 188.10582 1.496 192.137009 2.008 193.144547 0.978 199.09874 1.014 201.113663 2.219 202.121597 1.218 213.113907 1.376 214.121567 3.56 215.129425 2.147 218.140106 1.938 219.068176 0.535 223.06366 1.99 224.118561 0.85 225.113907 2.265 227.129684 2.601 228.137268 1.118 230.141418 0.73 231.148254 6.681 231.983276 3.629 232.156052 12.015 239.129715 1.989 240.137314 6.476 241.144974 0.624 242.14032 1.133 244.155777 1.438 253.144913 6.095 256.156067 3.82 257.163879 16.490999 266.153168 1.324 267.160706 2.868 268.155243 0.625 270.171783 100.0 270.240234 0.775 272.187347 1.205 282.171783 0.93 283.179718 1.209 284.187561 77.764 299.198456 5.433 301.214172 38.047001 327.192963 0.721 532.188049 3.179 END IONS BEGIN IONS TITLE=CCMSLIB00010148354 PEPMASS=845.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Solithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C INCHI=InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 INCHIAUX=IXXFZUPTQVDPPK-ZAWHAJPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148354 SCANS=18630 41.03867 2.946 42.033913 4.418 43.017921 1.536 44.049557 3.553 45.033569 17.208 46.065208 1.316 55.041706 1.625 55.054253 1.409 56.049503 2.779 57.057308 5.813 58.065163 2.687 59.049103 5.629 67.054176 1.2 68.049492 3.817 70.065079 4.376 71.072906 0.575 72.044365 1.312 72.080704 52.073002 73.052223 2.307 79.054153 1.455 81.069572 1.678 82.065178 1.747 83.049095 4.445 83.072914 1.281 84.080734 3.829 86.059967 0.601 87.043999 7.275 87.067886 1.517 88.075623 7.896 95.049103 0.592 98.060074 1.079 98.096367 23.426001 99.104332 1.036 100.075653 2.397 112.03894 2.899 113.059647 7.153 114.091354 2.078 116.070549 19.690001 116.106873 65.874001 116.116486 1.231 118.052437 0.972 123.080101 3.257 137.09613 1.733 149.712814 0.72 149.716171 1.722 152.070511 1.754 154.086426 3.209 158.117645 100.0 158.132843 1.198 165.127747 1.505 173.08223 0.901 173.512833 1.166 173.522064 3.685 173.525131 3.546 173.527252 0.787 173.531754 2.469 177.127991 1.959 187.123596 1.691 194.11795 1.228 215.129425 4.018 314.162018 1.752 354.194153 2.376 381.21051 2.754 656.346008 1.233 670.368713 1.942 688.37677 1.73 END IONS BEGIN IONS TITLE=CCMSLIB00010148355 PEPMASS=845.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Solithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C INCHI=InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 INCHIAUX=IXXFZUPTQVDPPK-ZAWHAJPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148355 SCANS=18631 56.049419 1.449 57.057201 2.69 59.049004 3.09 67.054153 1.2 68.049492 1.491 70.064972 2.355 72.080566 31.819 79.054153 1.455 81.069572 1.678 83.048973 1.601 84.080658 2.794 87.043869 3.078 88.07547 5.439 98.096214 19.648001 100.075623 2.397 112.03894 2.899 113.059593 7.153 114.091347 1.756 116.070457 19.690001 116.106834 65.874001 116.116486 1.231 123.080101 3.257 137.09613 1.733 152.070511 1.754 154.086426 3.209 158.117645 100.0 158.132843 1.198 165.127747 1.505 173.512833 1.166 173.521545 3.685 173.531754 2.469 177.127991 1.959 187.123596 1.691 194.11795 1.228 215.129532 4.018 314.162018 1.752 354.194153 2.376 381.21051 2.754 656.346008 1.233 670.368713 1.942 688.37677 1.73 END IONS BEGIN IONS TITLE=CCMSLIB00010148356 PEPMASS=845.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Solithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C INCHI=InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 INCHIAUX=IXXFZUPTQVDPPK-ZAWHAJPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148356 SCANS=18632 56.049419 4.554 57.057201 8.454 59.049007 9.711 67.054153 3.772 68.049492 4.685 70.064972 7.401 72.080582 100.0 79.054153 4.573 81.069572 5.272 83.04908 4.606 84.080658 8.782 87.043854 9.672 88.075455 17.093 98.096252 45.015999 112.03894 9.111 113.059975 4.185 116.070465 26.24 116.10685 24.672001 123.080101 10.235 137.09613 5.448 152.070511 5.512 154.086426 10.086 158.11731 7.252 165.127487 4.201 173.531891 3.755 177.127991 6.157 215.129669 12.626 END IONS BEGIN IONS TITLE=CCMSLIB00010148357 PEPMASS=845.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Solithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C INCHI=InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 INCHIAUX=IXXFZUPTQVDPPK-ZAWHAJPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148357 SCANS=18633 59.049 1.341 72.080551 19.459999 83.048874 1.601 87.043907 1.26 88.0755 2.856 98.096184 19.648001 100.075623 2.397 113.059563 7.153 114.091347 1.756 116.070457 19.690001 116.106834 65.874001 158.11763 100.0 165.127975 1.505 173.521545 3.685 187.123596 1.691 194.11795 1.228 215.129349 3.106 314.162018 1.752 354.194153 2.376 381.21051 2.754 656.346008 1.233 END IONS BEGIN IONS TITLE=CCMSLIB00010148358 PEPMASS=845.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Solithromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C INCHI=InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 INCHIAUX=IXXFZUPTQVDPPK-ZAWHAJPISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148358 SCANS=18634 72.080544 6.441 98.096245 14.371 113.059387 3.788 116.070465 4.199 116.106842 78.287003 116.116486 3.053 158.117706 100.0 158.132843 2.971 173.512833 2.892 173.531677 6.123 670.368713 4.815 688.37677 4.29 END IONS BEGIN IONS TITLE=CCMSLIB00010148369 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148369 SCANS=18645 44.049538 24.341 55.054142 9.67 67.053993 11.592 69.069702 4.444 78.046379 1.839 79.054031 8.899 81.069626 22.792 83.085365 6.075 85.064644 2.825 91.054062 8.136 93.069656 17.575001 95.04908 1.881 95.085304 20.729 102.046272 1.891 105.069717 20.74 107.085289 26.896 108.011314 16.190001 109.100922 19.136999 115.05423 1.697 119.085342 19.486 121.101013 19.809999 126.021797 88.682999 126.032822 3.22 126.046417 1.723 128.062057 6.591 131.085358 6.062 133.101028 22.309 135.116714 20.723 137.095856 3.342 143.085754 5.644 145.101196 13.266 147.116837 17.216999 149.095932 5.785 149.132431 13.096 149.702164 1.695 149.71019 2.667 149.711853 2.385 149.715393 15.295 149.71817 8.304 149.720215 2.785 149.723068 2.392 149.724838 3.078 157.101166 5.388 159.116745 18.658001 161.132507 15.805 163.147873 3.469 169.101517 4.323 171.11731 5.265 173.132812 11.853 173.518967 5.728 173.523956 7.184 173.527328 5.224 175.112015 3.691 175.148666 7.853 177.127335 5.54 183.117035 6.054 185.13295 6.036 187.148239 11.462 189.127823 3.584 189.163834 3.011 197.133148 3.008 199.148575 4.209 201.163925 9.208 203.179993 4.384 208.06398 14.42 211.148788 8.634 213.164413 4.711 215.179672 16.839001 225.163971 3.434 229.159424 10.654 229.195343 8.224 239.178879 3.612 243.211288 4.023 302.14328 4.362 321.257843 10.174 328.157776 5.19 339.268616 25.65 464.2836 100.0 464.359039 3.472 482.293915 3.824 END IONS BEGIN IONS TITLE=CCMSLIB00010148370 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148370 SCANS=18646 55.05407 9.67 67.053993 11.592 69.069702 4.444 79.054008 8.899 81.069626 22.792 83.085365 6.075 85.064644 2.825 91.053986 8.136 93.069656 17.575001 95.085289 20.729 105.069702 20.74 107.085274 26.896 108.01123 6.052 109.100922 19.136999 119.085335 19.486 121.101013 19.809999 126.021759 88.682999 126.032822 3.22 131.085358 6.062 133.101028 22.309 135.116714 20.723 137.095856 3.342 143.085754 5.644 145.101196 13.266 147.116837 17.216999 149.095932 5.785 149.132431 13.096 157.101166 5.388 159.116745 18.658001 161.132507 15.805 163.147873 3.469 169.101517 4.323 171.11731 5.265 173.132812 11.853 173.518967 5.728 173.528137 5.224 175.112015 3.691 175.148666 7.853 177.127335 5.54 183.117035 6.054 185.13295 6.036 187.148239 11.462 189.127823 3.584 189.163834 3.011 197.133148 3.008 199.148575 4.209 201.163925 9.208 203.179993 4.384 208.064011 14.42 211.148788 8.634 213.164413 4.711 215.179733 14.853 225.163971 3.434 229.159424 10.654 229.195343 8.224 239.178879 3.612 243.211288 4.023 302.14328 4.362 321.257843 10.174 328.157776 5.19 339.268829 25.65 464.2836 100.0 464.359039 3.472 482.293915 3.824 END IONS BEGIN IONS TITLE=CCMSLIB00010148371 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148371 SCANS=18647 126.021843 100.0 135.116776 20.92 147.117035 12.771 149.13266 11.418 161.132736 17.305 173.518646 12.906 175.148239 9.932 201.164307 12.36 203.179993 10.442 208.064377 34.348999 211.149368 14.927 215.180008 35.381001 225.163971 8.18 229.159302 25.379 229.195312 19.59 243.211288 9.582 302.14328 10.39 321.258057 24.233999 328.157776 12.363 339.269196 61.098999 464.284454 60.498001 END IONS BEGIN IONS TITLE=CCMSLIB00010148372 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148372 SCANS=18648 55.05407 10.904 67.053993 13.071 69.069702 5.011 79.054008 10.035 81.069626 25.701 83.085365 6.85 85.064644 3.186 91.053986 9.174 93.069656 19.818001 95.085289 23.374001 105.069702 23.386999 107.085274 30.329 108.01123 6.824 109.100922 21.58 119.085335 21.972 121.101013 22.337999 126.021767 100.0 126.032822 3.631 131.085358 6.836 133.101028 25.156 135.11676 23.368 137.095856 3.769 143.085754 6.364 145.101196 14.959 147.116776 19.414 149.095932 6.523 149.132355 14.767 157.101166 6.075 159.116745 21.040001 161.132568 17.822001 163.147873 3.912 169.101517 4.875 171.11731 5.937 173.132812 13.366 173.527267 3.734 175.112015 4.162 175.148895 8.856 177.127335 6.247 183.117035 6.826 185.13295 6.807 187.148239 12.925 189.127823 4.042 189.163834 3.395 197.133148 3.392 199.148575 4.746 201.163727 10.383 208.063568 5.926 211.148361 9.736 213.164413 5.313 215.179855 11.387 229.159744 4.805 229.195435 3.361 239.178879 4.073 END IONS BEGIN IONS TITLE=CCMSLIB00010148373 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148373 SCANS=18649 173.520004 16.947001 464.284363 100.0 482.294342 11.182 END IONS BEGIN IONS TITLE=CCMSLIB00010148374 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148374 SCANS=18650 126.021576 20.111 135.116425 5.608 161.13176 3.673 173.518204 5.573 173.528687 5.224 208.063553 6.557 215.179108 8.424 321.257416 4.66 339.268402 20.225 464.283142 100.0 464.359039 3.472 482.293488 3.824 END IONS BEGIN IONS TITLE=CCMSLIB00010148375 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148375 SCANS=18651 55.054062 10.904 67.054001 13.071 69.069809 4.194 79.053947 10.035 81.069633 25.701 83.08532 6.85 85.064644 3.186 91.053955 9.174 93.069626 19.818001 95.085243 23.374001 105.069679 23.386999 107.085243 30.329 108.011215 6.824 109.100891 21.58 119.085304 21.972 121.100967 22.337999 126.021736 100.0 126.032822 3.631 131.085342 6.836 133.101059 25.156 135.11673 23.368 137.095856 3.769 143.085754 6.364 145.101212 14.959 147.11673 19.414 149.095932 6.523 149.13237 14.767 157.101166 6.075 159.116669 21.040001 161.132599 17.822001 163.147873 3.912 169.101212 4.236 171.11731 5.937 173.132797 13.366 173.527267 3.734 175.112015 4.162 175.14859 8.856 177.127136 6.247 183.117035 6.826 185.132935 6.807 187.148056 12.925 189.127823 4.042 189.163834 3.395 197.133148 3.392 199.148575 4.746 201.163803 10.383 208.063568 5.926 211.148209 9.075 213.164413 5.313 215.179718 11.387 229.159744 4.805 229.195435 3.361 239.178879 4.073 END IONS BEGIN IONS TITLE=CCMSLIB00010148376 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148376 SCANS=18652 126.021492 20.111 135.116425 5.608 161.13176 3.673 173.528687 5.224 208.063553 6.557 215.179108 8.424 321.257416 4.66 339.268341 20.225 464.282867 100.0 464.359039 3.472 482.293488 3.824 END IONS BEGIN IONS TITLE=CCMSLIB00010148377 PEPMASS=585.035 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=MCE-DRUG NAME=Cefodizime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 INCHIAUX=XDZKBRJLTGRPSS-BGZQYGJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148377 SCANS=18653 44.979427 2.614 53.038528 4.981 68.049561 1.975 80.049248 14.117 85.01049 13.773 94.03994 4.226 95.060257 2.836 96.998123 2.191 97.010445 17.634001 97.993271 3.773 99.00116 2.069 106.052444 4.436 107.060226 6.595 109.076027 2.061 111.013618 5.362 112.021439 39.478001 119.060394 2.072 124.008957 8.683 124.021118 7.671 125.004082 100.0 126.011955 29.957001 127.019989 1.759 138.012085 3.081 139.019897 3.491 139.032379 21.167999 140.016357 33.030998 140.999039 18.799 141.047974 3.997 144.022583 6.617 149.71405 6.889 149.7164 14.933 152.015915 8.064 153.022659 6.598 156.022537 18.197001 163.032578 3.449 166.030869 21.759001 167.02742 47.439999 173.521912 6.052 173.524384 9.281 173.527176 2.299 173.531586 6.283 179.001999 6.498 181.01799 10.457 182.025452 4.198 184.017807 2.184 185.082138 2.023 190.019623 1.955 190.043411 2.3 191.027313 3.422 197.04924 17.256001 209.012833 5.899 210.003036 2.955 210.020798 1.973 217.054306 10.074 219.069901 1.989 232.065338 2.619 241.039276 22.638 244.065384 16.612 245.05014 5.42 249.026947 5.435 250.010513 2.309 276.03772 5.275 277.020905 12.463 277.046143 12.935 293.040405 5.76 324.059021 37.868999 352.054626 5.344 396.044281 31.965 END IONS BEGIN IONS TITLE=CCMSLIB00010148378 PEPMASS=585.035 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=MCE-DRUG NAME=Cefodizime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 INCHIAUX=XDZKBRJLTGRPSS-BGZQYGJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148378 SCANS=18654 53.038448 4.981 80.049156 14.117 85.010422 13.773 97.010361 17.634001 107.060173 6.022 111.013618 5.362 112.021408 39.478001 124.021118 7.671 125.004013 100.0 126.011932 29.957001 139.032364 19.405001 140.016312 33.030998 140.999039 18.799 144.022583 6.617 152.015915 8.064 153.022659 6.598 156.022568 10.579 167.02742 47.439999 173.522491 8.786 173.531586 6.283 179.001999 6.498 181.01799 10.457 182.025452 4.198 217.054031 5.133 241.039291 22.638 245.05014 5.42 249.027206 5.435 277.019775 6.666 277.04657 12.935 293.040405 5.76 324.059143 37.868999 352.054626 5.344 396.044281 31.965 END IONS BEGIN IONS TITLE=CCMSLIB00010148379 PEPMASS=585.035 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=MCE-DRUG NAME=Cefodizime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 INCHIAUX=XDZKBRJLTGRPSS-BGZQYGJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148379 SCANS=18655 53.038448 4.981 80.049156 14.117 85.010422 13.773 97.010361 17.634001 107.060173 6.022 111.013618 5.362 112.021355 39.478001 124.021118 7.671 125.004013 100.0 126.011879 29.957001 139.032394 19.405001 140.016312 33.030998 140.999039 18.799 144.022583 6.617 152.015228 8.064 153.022659 6.598 156.02269 7.101 167.027405 20.507 173.522171 8.786 179.001999 6.498 181.01799 10.457 182.025452 4.198 217.054031 5.133 245.05014 5.42 END IONS BEGIN IONS TITLE=CCMSLIB00010148380 PEPMASS=585.035 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=MCE-DRUG NAME=Cefodizime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 INCHIAUX=XDZKBRJLTGRPSS-BGZQYGJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148380 SCANS=18656 112.021622 18.329 139.032257 14.144 152.016556 10.728 167.02742 34.966 173.522812 22.541 241.039307 41.923 277.046204 26.077999 324.059174 100.0 352.054626 14.111 396.044342 84.411003 END IONS BEGIN IONS TITLE=CCMSLIB00010148381 PEPMASS=585.035 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=MCE-DRUG NAME=Cefodizime [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 INCHIAUX=XDZKBRJLTGRPSS-BGZQYGJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148381 SCANS=18657 112.021461 25.933001 126.012215 12.391 139.032364 36.254002 152.016296 15.514 156.022491 22.299 167.02742 100.0 173.531586 13.244 241.039276 47.719002 249.027206 11.456 277.019775 14.052 277.046844 27.267 293.040405 12.141 324.059113 77.362 396.044067 20.916 END IONS BEGIN IONS TITLE=CCMSLIB00010148382 PEPMASS=342.206 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=MCE-DRUG NAME=BMS-816336 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)[C@H]3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1 INCHIAUX=OAAZMUGLOXGVNH-TUOVGCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148382 SCANS=18658 41.038673 0.594 41.771545 0.248 50.015217 0.535 51.023018 3.9 52.282642 0.186 53.038696 0.83 55.054287 0.601 62.015121 0.301 63.022976 2.058 65.038612 17.039 67.054237 7.748 74.015175 1.797 74.05999 3.067 75.022987 0.802 76.0308 1.299 77.038643 3.683 78.046448 1.168 79.054237 15.463 81.069862 2.936 83.049179 0.173 86.015175 0.768 87.02298 1.63 89.038628 1.422 91.050972 0.298 91.054268 60.448002 91.057312 0.617 91.060028 0.328 93.069862 1.77 95.04921 7.848 95.08548 2.122 98.015167 2.474 99.022995 0.927 100.0308 0.687 102.046471 2.218 103.054352 1.906 105.033531 0.873 105.044815 1.381 105.069916 9.93 107.049278 0.157 107.085533 0.409 109.064827 0.13 110.015175 0.689 111.023003 1.469 112.11232 0.335 113.038651 1.255 115.054321 8.936 115.056778 0.172 116.062164 4.476 117.066612 0.119 117.069939 13.609 118.077827 1.088 119.99955 0.411 121.00737 0.767 121.101189 2.153 122.01519 3.061 123.023003 1.413 123.080711 0.154 124.030884 0.613 125.038673 0.582 126.046486 3.621 127.054359 0.418 128.062164 9.503 129.069962 8.154 131.07988 0.323 131.085632 51.153999 131.087799 0.207 131.091431 0.364 131.095123 0.43 133.065063 0.133 135.02298 0.254 137.038696 0.981 138.046646 0.209 139.054321 4.047 141.070007 5.829 142.077927 0.236 143.085648 13.04 145.064957 1.646 149.038681 0.438 149.096237 0.895 149.710953 0.189 149.713654 0.421 149.716675 0.683 149.719116 0.149 150.046494 6.32 151.054306 2.167 152.054871 0.175 152.062134 37.432999 152.069397 0.294 153.070007 5.81 154.077835 1.839 155.060532 0.799 155.085648 30.775 155.093094 0.188 157.101562 0.428 161.038742 1.53 162.046555 2.722 163.054382 16.518 164.06221 10.624 165.06192 0.309 165.070068 47.933998 165.073334 0.665 165.078339 0.337 166.077942 9.247 167.069168 0.384 167.077362 0.725 167.085754 100.0 167.094055 0.613 167.096573 0.267 167.118988 0.371 168.057236 0.361 168.093552 1.336 169.065033 2.059 169.101456 0.637 173.522568 0.45 173.525177 0.494 176.062286 0.501 177.070114 0.258 178.078064 0.832 179.085831 2.167 180.093552 0.6 181.101486 5.724 183.11702 0.624 193.101364 0.216 194.109406 0.559 199.148468 1.454 207.117828 0.348 209.120865 0.2 209.132935 85.910004 209.14212 0.348 209.144501 0.479 209.179703 0.635 227.143616 57.042999 227.195816 0.409 342.20694 43.647999 END IONS BEGIN IONS TITLE=CCMSLIB00010148383 PEPMASS=342.206 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=MCE-DRUG NAME=BMS-816336 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)[C@H]3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1 INCHIAUX=OAAZMUGLOXGVNH-TUOVGCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148383 SCANS=18659 55.054089 0.474 67.054115 7.191 74.05999 3.801 79.054092 16.837999 81.069763 3.639 91.054123 38.310001 91.060028 0.407 93.069733 2.194 95.048988 1.01 95.085396 2.631 103.054535 0.517 105.033478 1.082 105.069824 12.307 107.085495 0.506 112.11232 0.415 115.054359 0.955 117.069862 16.867001 118.077965 0.432 121.101143 2.668 128.062286 0.92 129.069916 10.106 131.085571 43.388 131.095123 0.532 141.069977 7.225 143.085617 16.163 149.096222 1.109 152.062057 0.428 155.085648 30.047001 157.101669 0.53 165.070129 0.902 166.078186 0.527 167.069168 0.476 167.085831 64.851997 167.118988 0.46 168.093399 0.621 169.101395 0.79 173.525421 0.612 180.093369 0.409 181.101486 7.094 183.117004 0.774 199.148529 1.802 207.118286 0.432 209.133072 100.0 209.179703 0.787 227.143723 70.699997 227.195816 0.507 342.20694 54.098 END IONS BEGIN IONS TITLE=CCMSLIB00010148384 PEPMASS=342.206 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=MCE-DRUG NAME=BMS-816336 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)[C@H]3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1 INCHIAUX=OAAZMUGLOXGVNH-TUOVGCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148384 SCANS=18660 55.054089 0.731 67.054108 11.088 74.059921 2.286 79.054092 25.964001 81.069778 5.612 91.054115 59.073002 91.060028 0.627 93.06974 3.382 95.048988 1.558 95.085411 4.056 103.054535 0.797 105.033478 1.668 105.069832 18.976999 107.085495 0.781 115.054359 1.472 117.069855 26.009001 118.077965 0.666 121.101158 4.114 128.062286 1.419 129.069931 15.584 131.085571 66.903 141.069977 11.14 143.085617 24.922001 152.062057 0.66 155.085663 46.332001 157.101669 0.818 165.070129 1.39 166.078186 0.812 167.085831 100.0 167.118988 0.71 168.093399 0.957 169.101395 1.218 180.093369 0.631 181.101501 10.939 183.11673 1.193 199.149063 0.707 207.118286 0.665 209.133102 74.862 227.143845 13.14 END IONS BEGIN IONS TITLE=CCMSLIB00010148385 PEPMASS=342.206 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=MCE-DRUG NAME=BMS-816336 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)[C@H]3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1 INCHIAUX=OAAZMUGLOXGVNH-TUOVGCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148385 SCANS=18661 74.060081 5.376 112.11232 0.586 131.085892 0.892 167.086349 0.926 209.133163 11.944 227.143661 100.0 227.195816 0.718 342.206909 76.517998 END IONS BEGIN IONS TITLE=CCMSLIB00010148386 PEPMASS=342.206 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=MCE-DRUG NAME=BMS-816336 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)[C@H]3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1 INCHIAUX=OAAZMUGLOXGVNH-TUOVGCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148386 SCANS=18662 67.054131 2.694 74.059883 2.218 79.054092 6.14 81.069733 1.58 91.054138 10.196 93.069725 1.156 95.085365 1.271 105.033485 0.787 105.069801 6.222 117.06987 6.613 121.101128 2.65 129.069885 5.656 131.085571 32.348999 131.095123 0.532 141.069962 4.685 143.085632 8.996 149.096222 1.109 155.085617 13.813 167.069168 0.476 167.085815 38.969002 173.525421 0.612 181.101425 2.805 183.117371 0.586 199.148392 1.802 209.133041 100.0 209.179703 0.787 227.143784 57.057999 342.207794 1.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148387 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148387 SCANS=18663 41.038677 3.262 42.033924 1.03 44.049561 9.984 45.033577 0.654 46.968365 1.047 48.98402 1.318 53.038654 0.785 55.017895 1.039 55.054272 12.81 56.049538 2.18 58.065182 0.571 61.00729 0.448 62.015144 17.121 63.022961 16.743999 65.038597 1.529 67.05426 1.778 68.049507 1.231 69.069878 1.523 70.065147 1.331 72.983971 34.653999 74.999619 0.723 77.038612 1.209 78.046486 0.44 79.05426 6.143 80.049538 0.679 81.069839 2.046 82.06514 0.991 82.945023 0.466 83.072945 0.46 83.085541 0.915 84.080795 2.77 86.015106 0.739 87.022949 3.988 88.030792 13.307 89.038597 27.774 90.046425 1.679 91.054276 5.615 93.069916 0.877 95.04921 1.566 95.085541 1.622 96.080788 2.277 96.983994 11.612 98.096497 2.655 98.999634 8.555 99.080566 0.968 102.046494 0.553 103.054276 2.467 104.062035 0.558 105.069916 5.886 106.065155 0.808 107.049202 2.745 107.085556 1.281 108.080833 0.982 109.064857 0.562 110.096504 2.394 112.112144 49.507999 115.054291 9.235 117.057373 2.724 117.069962 4.95 118.065201 2.235 119.073151 0.661 119.085533 0.959 120.080872 0.766 121.064857 12.602 122.072693 4.114 122.096436 0.455 122.994347 0.599 122.999649 95.900002 123.003372 0.89 124.007484 9.369 126.091377 0.693 128.062119 0.524 129.070007 0.582 130.065231 2.569 131.049255 1.135 131.07309 0.835 131.0858 0.447 132.057098 2.249 132.080856 5.739 132.960709 2.885 133.052338 1.981 133.064911 6.68 133.08873 0.574 134.060196 1.373 134.0728 0.961 134.096542 4.613 135.080551 8.169 141.069916 0.469 142.122818 8.2 143.073029 0.505 144.080917 2.736 145.052307 1.595 145.064926 4.809 145.088623 0.914 146.06015 9.318 147.068008 34.923 147.080551 2.402 148.075836 4.002 149.083664 6.798 149.713852 1.041 149.716141 3.315 150.09137 0.716 158.060272 0.729 158.096664 0.472 158.96637 0.437 158.976425 100.0 158.983978 0.662 159.068054 1.284 159.080536 1.569 160.075851 29.059999 161.083694 3.748 162.091522 49.603001 162.095673 0.45 165.070145 0.712 167.072952 0.423 170.117844 7.653 171.080719 2.865 172.075943 1.782 173.083908 1.971 173.096588 0.508 173.517456 1.113 173.520966 1.465 173.523499 1.771 173.526382 1.035 173.529343 1.463 174.091629 4.468 175.099533 1.151 176.107285 1.976 185.083893 0.424 185.096207 0.465 186.09166 2.248 187.09938 0.881 188.107269 2.564 190.122925 1.747 191.143341 1.007 200.107193 1.272 202.123001 0.916 212.143631 0.542 214.123016 0.845 215.130753 0.653 216.138809 0.629 217.146378 0.529 218.154724 0.44 228.138779 4.072 230.154526 11.86 231.162277 0.496 232.169952 44.512001 233.177872 2.17 246.149261 2.88 248.165176 1.53 263.188263 1.476 290.175781 1.406 291.034241 0.523 291.183533 49.584999 292.19101 0.979 450.161072 2.293 468.171936 2.489 END IONS BEGIN IONS TITLE=CCMSLIB00010148388 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148388 SCANS=18664 55.054077 5.623 81.069672 1.617 98.09655 1.474 105.069809 1.962 112.112007 4.659 121.064758 4.407 133.064957 5.255 135.080505 3.792 147.068359 1.563 148.075867 3.069 158.976471 100.0 160.07579 4.256 162.091476 3.832 173.517456 1.549 173.520432 2.04 173.522949 2.145 173.529343 2.037 230.154816 11.193 232.170319 13.968 248.165314 2.13 291.184357 11.055 450.161072 3.193 468.171936 3.465 END IONS BEGIN IONS TITLE=CCMSLIB00010148389 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148389 SCANS=18665 55.054077 5.623 81.069672 1.617 98.09655 1.474 105.069809 1.962 112.112038 2.648 121.064796 4.407 133.064957 5.255 135.080505 3.792 147.068359 1.563 148.075867 3.069 158.976486 100.0 160.07605 4.256 162.091476 3.832 173.522949 2.145 230.155151 2.933 END IONS BEGIN IONS TITLE=CCMSLIB00010148390 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148390 SCANS=18666 112.111992 23.530001 121.064629 6.191 135.080505 11.759 158.976425 100.0 160.074921 6.563 173.520432 10.302 173.529175 10.29 230.1548 56.528999 232.170349 70.543999 248.165314 10.755 291.184418 55.832001 450.160919 16.124001 END IONS BEGIN IONS TITLE=CCMSLIB00010148391 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148391 SCANS=18667 158.976379 28.611 173.517456 33.791 173.529526 42.563 230.15448 56.415001 232.170212 100.0 291.184174 77.834 450.161224 55.106998 468.171936 75.569 END IONS BEGIN IONS TITLE=CCMSLIB00010148393 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148393 SCANS=18669 158.976349 100.0 173.529175 32.768002 230.154663 48.049999 232.17038 61.394001 291.184052 72.029999 450.159241 23.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010148394 PEPMASS=486.181 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=MCE-DRUG NAME=Vilanterol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 INCHIAUX=DAFYYTQWSAWIGS-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148394 SCANS=18670 173.529526 96.748001 230.154083 78.929001 232.170319 100.0 468.172211 91.819 END IONS BEGIN IONS TITLE=CCMSLIB00010148395 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148395 SCANS=18671 41.038597 2.493 42.033905 0.298 43.017807 2.244 43.054165 0.229 45.033417 0.628 50.015156 0.532 51.022972 14.904 52.030807 0.113 53.013481 0.146 53.038612 2.911 54.010044 0.138 55.017838 0.329 55.054218 12.198 57.033367 0.52 57.069733 0.173 59.04887 0.243 62.015102 0.485 63.02293 3.344 65.038574 26.635 65.040596 0.135 66.04641 0.425 67.054153 3.011 69.03334 0.428 69.069771 1.669 70.065002 1.909 71.048996 1.136 74.01506 0.128 75.022911 0.146 76.030724 0.219 77.038551 5.194 78.046387 3.541 79.054184 13.055 79.05629 0.2 79.059525 0.184 79.062126 0.201 81.033325 0.173 81.069771 2.602 83.048965 0.668 87.043877 0.364 89.038567 0.993 90.046448 0.138 91.050804 0.189 91.054192 64.139 91.056862 0.921 91.060287 0.49 91.064377 0.57 91.067398 0.401 92.062019 0.829 93.069809 4.673 95.049126 21.316999 95.052124 0.269 95.085327 0.385 98.059914 0.276 102.04641 0.758 103.054214 7.717 104.062019 3.573 105.044739 3.019 105.065407 0.236 105.069855 68.556999 105.073128 0.938 105.076401 0.979 105.082634 0.542 105.086334 0.573 106.077705 0.175 107.04921 0.188 107.085434 5.021 107.094238 0.186 109.06469 1.142 109.101311 0.178 115.054222 3.709 116.06208 0.622 117.069878 5.759 117.072449 0.092 118.065094 0.184 118.077682 2.188 119.08551 23.91 119.087753 0.27 119.090569 0.184 119.092995 0.233 121.064796 0.355 121.101089 0.354 123.044632 0.177 125.059608 0.329 126.046402 0.408 127.054153 0.194 128.062057 2.195 129.069778 0.582 130.077774 0.161 131.049179 0.168 131.085571 3.763 131.097031 0.169 132.057007 0.173 132.093338 0.449 133.064774 0.581 133.077423 0.482 133.09523 0.381 133.097931 0.182 133.101181 100.0 133.103577 1.393 133.107132 0.883 133.109695 1.485 133.113724 0.08 133.119995 0.74 133.124756 0.796 133.131348 0.295 135.08075 0.163 137.059769 2.948 139.075394 0.169 141.070084 0.201 142.077774 0.712 145.064697 0.454 145.101257 0.613 146.072845 0.269 147.080505 1.228 147.116852 26.16 147.123749 0.218 149.132477 0.24 149.713165 0.073 149.715561 0.223 151.075333 0.854 151.111832 2.729 157.101257 1.485 160.088287 0.33 164.143433 1.338 165.090698 0.248 165.128052 0.209 174.128769 0.187 175.111954 12.357 175.129883 0.164 192.138412 2.899 193.122375 26.658001 193.137314 0.499 210.148972 13.019 210.166656 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010148396 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148396 SCANS=18672 41.038548 2.713 43.017807 2.442 43.054165 0.25 45.033417 0.683 51.022938 0.235 53.038506 1.237 55.017784 0.358 55.054131 9.619 57.033367 0.566 57.069733 0.188 59.04887 0.264 65.038467 1.172 67.054077 3.277 69.03334 0.466 69.069748 1.816 70.065002 2.078 71.048996 1.236 77.038452 1.928 79.05407 12.867 79.059525 0.2 79.062126 0.219 81.033203 0.189 81.06974 2.832 83.048965 0.726 87.043877 0.397 91.054085 47.938 91.060272 0.533 91.064377 0.62 91.067398 0.437 92.061913 0.226 93.069748 5.085 95.048988 6.205 95.085327 0.419 98.059914 0.301 103.054115 2.6 104.062004 0.491 105.04454 0.547 105.069771 62.318001 105.07695 1.066 105.082634 0.59 105.086334 0.623 107.049217 0.201 107.085426 5.464 107.094238 0.203 109.064674 1.243 109.101311 0.193 115.054153 0.958 116.062119 0.51 117.069832 2.977 118.077621 1.132 119.085472 14.053 119.092995 0.254 121.064819 0.386 121.101089 0.385 123.044632 0.193 125.059608 0.358 129.069702 0.633 131.085556 4.094 131.097031 0.184 132.093246 0.353 133.064499 0.468 133.077423 0.524 133.101166 100.0 133.109558 1.616 133.119995 0.805 133.124756 0.866 133.131348 0.321 135.080902 0.177 137.059769 3.208 139.075394 0.184 141.070267 0.201 142.077774 0.775 145.064697 0.494 145.101303 0.416 146.072891 0.293 147.080566 0.706 147.116867 22.978001 149.132477 0.261 151.075333 0.929 151.111832 2.97 157.101257 1.616 160.088287 0.359 164.143433 1.457 165.090698 0.27 165.128052 0.227 174.128769 0.204 175.111954 13.448 175.129883 0.179 192.138412 3.155 193.122375 29.01 193.137314 0.544 210.148972 14.167 210.166656 0.237 END IONS BEGIN IONS TITLE=CCMSLIB00010148397 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148397 SCANS=18673 41.038548 4.353 43.017796 3.918 43.054165 0.401 45.033421 1.097 51.022938 0.378 53.038506 1.985 55.017784 0.575 55.054115 15.435 57.033367 0.908 57.069733 0.302 59.04887 0.424 65.038467 1.88 67.05407 5.259 69.033279 0.629 69.069717 2.155 70.064941 1.809 71.048988 1.984 77.038452 3.094 79.054039 20.646999 79.059357 0.297 79.062126 0.351 81.033203 0.302 81.06971 4.544 83.048927 1.166 91.054054 76.925003 91.060089 0.855 91.064377 0.995 91.067398 0.701 92.061913 0.363 93.06971 8.159 95.048981 9.956 95.085342 0.673 103.054115 4.173 104.062004 0.788 105.04454 0.877 105.069748 100.0 105.077003 1.71 105.082634 0.947 105.086334 1.0 107.049202 0.322 107.085365 2.643 109.06469 1.994 109.101311 0.31 115.054153 1.537 116.062119 0.818 117.069801 4.777 118.077621 1.817 119.085449 18.341 119.093307 0.305 121.064774 0.62 129.069763 1.016 131.085541 6.112 131.097031 0.295 132.093246 0.567 133.064789 0.358 133.101181 26.891001 141.070267 0.322 142.077744 1.244 145.064697 0.793 145.101288 0.667 146.072891 0.47 147.116898 2.33 151.111862 0.676 160.088364 0.41 END IONS BEGIN IONS TITLE=CCMSLIB00010148398 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148398 SCANS=18674 41.038548 0.239 43.017803 0.899 45.033401 0.309 55.054157 2.044 67.054092 0.682 69.033379 0.466 69.069733 1.816 70.064995 2.078 71.049004 0.694 79.054085 5.484 79.059685 0.2 81.069771 1.336 83.049011 0.508 87.043755 0.214 91.054123 20.677999 91.060005 0.2 93.069771 5.038 95.049026 1.486 95.08535 0.341 98.059914 0.301 105.069817 22.062 105.076782 0.325 107.049232 0.19 107.085434 5.464 109.064659 0.568 117.070274 0.191 119.085503 14.053 119.092766 0.254 121.06488 0.292 121.101128 0.385 123.044632 0.193 125.059662 0.358 129.069824 0.364 131.085632 4.094 133.064529 0.468 133.077438 0.524 133.101212 100.0 133.120132 0.805 133.124863 0.866 133.131256 0.321 137.05983 2.581 139.075394 0.184 142.07782 0.394 145.101318 0.333 147.080658 0.706 147.116943 21.903 151.07547 0.864 151.111893 2.97 157.101349 1.616 160.088226 0.359 164.143524 0.555 175.112167 7.014 175.129883 0.179 192.138779 0.597 193.122772 6.205 210.149445 0.851 END IONS BEGIN IONS TITLE=CCMSLIB00010148399 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148399 SCANS=18675 43.017902 0.326 55.054272 0.727 67.054131 0.351 69.033371 0.211 69.069832 0.777 70.065063 1.892 79.054176 2.543 81.069817 0.683 87.043945 0.449 91.054161 12.38 91.061104 0.205 93.069786 3.23 95.049004 0.498 95.085258 0.284 105.069824 9.721 107.085434 6.052 107.094238 0.23 109.064621 0.247 119.085457 9.947 121.101028 0.283 125.05954 0.341 129.06926 0.227 131.085495 3.698 133.064041 0.203 133.077408 0.518 133.101105 100.0 133.109558 1.831 133.119843 0.82 133.124634 0.816 133.131439 0.343 135.080902 0.201 137.059708 3.634 147.080368 0.392 147.116791 26.030001 149.132477 0.295 151.075211 1.053 151.11174 2.343 157.101166 1.583 164.143402 1.65 165.090698 0.305 165.128052 0.257 174.128769 0.231 175.111832 15.234 192.138351 3.574 193.122299 32.863998 193.137314 0.616 210.148941 16.049 210.166656 0.268 END IONS BEGIN IONS TITLE=CCMSLIB00010148400 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148400 SCANS=18676 41.038681 0.116 42.033932 2.132 43.02927 0.096 46.021915 0.046 46.270729 0.102 48.766777 0.048 50.015171 0.623 51.022995 2.913 52.018257 0.823 52.030815 6.752 53.026077 0.17 53.038647 0.598 54.010101 0.039 54.033894 0.548 55.017895 0.274 55.02916 0.213 55.041718 0.108 56.049519 0.131 60.021812 0.239 61.007286 0.074 62.015133 0.593 63.022953 6.505 64.018204 5.657 65.026039 0.117 65.038612 1.36 66.033859 0.369 66.046417 0.182 67.029129 0.362 67.041679 0.117 68.013153 0.223 68.049522 0.182 74.015099 0.141 75.010338 0.297 75.022964 0.245 76.018196 0.609 76.030785 0.124 77.013458 0.046 77.025993 0.124 77.03862 0.612 78.033852 3.67 79.029114 1.281 79.041672 12.147 79.043785 0.206 80.013168 0.159 80.049492 6.021 80.051628 0.097 81.033516 1.335 81.044754 0.043 82.028778 0.116 86.015144 0.073 87.010422 0.071 87.022942 0.34 88.018227 0.679 88.030807 0.051 89.02607 0.081 89.038612 5.071 89.283203 0.119 90.029587 0.054 90.033852 27.749001 90.036423 0.393 90.038971 0.042 90.046417 0.289 91.02919 0.084 91.041672 0.356 91.054306 0.19 92.036903 0.191 92.04953 0.858 93.008461 0.055 93.044785 1.301 93.057343 1.046 94.05262 0.23 95.02404 0.139 95.036598 0.131 95.049194 0.538 95.060417 0.104 96.044441 0.703 96.068245 0.118 97.052261 0.74 99.010368 0.248 99.02298 0.044 100.018196 3.936 101.013466 0.081 101.026024 0.784 102.033882 0.32 103.029121 0.383 103.041695 0.295 103.054298 0.089 104.036934 0.164 104.049538 3.377 105.044792 6.866 105.048386 0.089 105.057434 0.215 106.028839 0.678 106.050568 0.039 106.052612 2.258 106.065262 0.124 107.060448 3.182 108.044456 0.426 109.007271 0.057 110.015099 0.074 110.03495 0.089 110.060143 0.142 111.022957 0.221 111.055397 0.051 112.01825 0.085 113.026047 0.27 113.038635 0.064 114.033882 3.547 114.035942 0.056 115.029137 0.293 115.041695 0.127 115.054344 0.102 116.036964 0.41 116.049561 6.018 117.039856 0.102 117.044785 17.395 117.047546 0.111 117.050377 0.048 117.05735 0.855 118.028786 1.401 118.040085 0.146 118.052635 0.668 118.065262 0.591 119.036568 0.167 119.049332 0.042 119.060463 6.094 119.062485 0.066 120.044472 0.145 120.055748 0.176 120.058784 0.072 120.061684 0.048 120.068275 13.673 120.070328 0.175 120.073334 0.119 121.039734 0.327 121.063522 0.128 121.076096 0.645 122.01516 0.069 122.060234 0.121 123.022949 0.041 124.039459 0.145 126.033783 0.07 127.029121 3.322 127.031487 0.046 127.041656 0.247 128.036942 2.374 128.039856 0.047 128.049591 0.113 129.04483 0.989 129.05751 0.076 130.040085 0.399 130.052734 0.845 130.065262 0.32 131.024139 0.203 131.047852 0.134 131.057556 0.041 131.060516 7.733 131.06633 0.049 132.044464 0.51 132.055817 2.909 132.0625 0.108 132.068344 16.271 132.070709 0.144 132.074234 0.117 133.03981 1.274 133.063583 0.772 133.076157 0.558 134.015167 0.052 134.060181 1.687 135.023041 0.099 135.055405 0.836 136.018478 0.042 137.03862 0.108 138.033813 0.038 139.02916 0.063 140.037003 0.471 140.049637 0.239 141.032272 0.056 141.044815 2.89 141.048111 0.046 142.040085 0.415 142.052689 0.785 142.065491 0.095 143.047958 0.494 143.060562 2.214 144.044617 3.498 144.055786 2.638 144.068359 0.391 145.03978 0.522 145.063629 0.267 145.076233 4.291 146.047745 0.063 146.060379 0.081 146.064453 0.052 146.071426 12.77 146.078156 0.092 146.083344 0.126 147.055618 1.933 147.066742 0.159 147.072372 0.076 147.075485 0.039 147.079208 51.810001 147.08197 0.132 147.085861 0.364 147.08812 0.157 147.091736 0.042 148.063232 0.147 148.079987 0.056 148.087067 11.037 148.093872 0.087 149.038605 0.048 149.071106 1.186 149.70372 0.051 149.711227 0.1 149.713547 0.041 149.715973 0.218 149.717926 0.089 149.725693 0.065 149.732697 0.036 150.046524 0.072 150.066284 0.095 151.050735 0.072 153.032303 0.063 153.044846 0.206 154.040039 4.443 154.052551 0.174 155.035294 0.827 155.047852 2.749 155.05162 0.041 155.060532 0.293 156.04187 0.073 156.055756 1.061 156.068329 0.175 157.039841 0.262 157.051147 0.166 157.063614 2.103 157.076157 4.806 158.015244 0.051 158.03511 0.177 158.047775 0.359 158.059204 0.563 158.063644 0.356 158.071411 58.736 158.074326 0.29 158.078903 0.36 158.081375 0.151 158.085602 0.053 158.101959 0.082 159.042999 0.061 159.055435 1.01 159.066711 2.315 159.079056 0.08 159.0811 0.085 159.091904 0.132 160.050674 0.111 160.087173 0.405 161.038742 0.39 161.082428 0.406 162.033905 0.057 162.046616 0.167 162.066345 0.046 162.090454 0.092 163.054413 0.44 164.049683 0.201 164.058365 1.169 165.044891 0.061 165.070145 0.073 167.048004 0.855 167.060638 0.119 168.055817 18.285 168.059113 0.128 168.064148 0.124 168.066467 0.045 168.068146 0.095 168.070923 0.079 169.051102 0.708 169.063766 0.18 169.076431 0.633 170.044403 0.073 170.058868 0.073 170.071625 5.624 170.084045 0.057 171.055588 0.062 171.066803 1.894 171.079788 0.928 172.050919 1.788 172.0746 0.406 172.087784 0.246 173.05864 0.143 173.082626 6.648 173.515396 0.069 173.522461 0.103 173.525101 0.123 173.526886 0.105 173.53241 0.062 174.046616 0.091 174.06662 5.372 175.041885 0.072 177.05751 0.041 178.040283 0.078 180.055954 0.062 181.05101 0.093 182.035233 0.041 182.059021 0.123 182.071838 0.175 183.066589 0.169 183.079636 0.489 184.050827 0.37 184.057678 0.06 184.062332 0.084 184.074829 0.165 184.07724 0.139 184.079468 0.088 184.08725 19.035 184.096786 0.129 184.099808 0.061 185.038895 0.148 185.06694 0.045 185.071777 2.051 185.082413 42.729 185.091064 0.081 185.094589 1.84 186.034164 0.131 186.046661 0.15 186.066483 2.452 186.077652 0.117 186.090225 1.089 186.102951 0.188 187.041931 0.12 187.054474 0.595 187.085617 0.089 187.09819 0.407 188.049759 0.842 188.062408 0.168 188.09343 0.388 189.045242 0.063 189.057541 0.208 189.07016 0.518 190.065399 1.005 191.060791 0.084 191.073029 0.051 192.068344 0.055 192.077362 0.196 193.051224 0.072 193.063873 0.083 194.05899 1.267 194.071564 0.565 195.056015 0.193 195.058533 0.049 195.066772 24.525999 195.075089 0.13 195.077667 0.21 196.050919 0.187 196.062241 0.162 196.07457 0.763 197.069962 0.161 197.082565 6.271 198.046631 0.058 198.066635 1.15 198.077698 0.386 198.090195 0.095 199.041855 0.132 199.06189 2.574 199.074326 0.229 200.062286 0.048 201.057663 0.108 202.052719 0.042 202.061142 0.06 203.060608 0.067 205.076233 0.047 210.067108 0.208 210.077988 0.093 211.085754 0.167 212.069855 0.194 212.082108 0.121 212.093613 5.346 213.045502 0.049 213.077621 0.823 213.101532 1.812 214.065506 0.136 214.072754 0.042 214.109177 2.433 215.061066 0.154 215.073196 0.043 215.093491 0.139 216.06868 0.154 216.079315 0.376 217.072922 0.207 217.07663 0.092 218.056992 0.065 222.078079 0.342 223.062103 1.147 225.062073 0.06 225.065109 0.148 225.078445 0.134 225.08168 0.068 227.060837 0.039 239.061081 0.053 239.080841 0.269 240.014984 0.081 240.031479 0.228 240.043182 0.193 240.06131 0.121 240.069672 0.23 240.073776 0.53 240.07695 0.464 240.088379 100.0 240.09964 0.414 240.102783 0.654 240.106812 0.282 240.111023 0.129 240.119064 0.071 240.134903 0.131 240.145935 0.215 240.155731 0.038 240.162552 0.073 241.064407 0.078 241.072495 2.593 241.077103 0.076 242.071854 0.123 242.084381 0.231 243.079605 0.306 243.091827 0.169 244.075684 0.049 244.087357 0.984 258.099731 0.209 260.11972 0.06 271.098389 0.165 272.082825 0.671 273.114777 0.65 274.157318 0.066 275.570312 0.173 284.119537 0.161 286.0513 0.065 299.09375 0.305 311.113525 0.074 312.125488 0.075 325.097565 0.12 340.120636 0.265 357.040833 0.311 357.064728 0.193 357.145844 49.067001 357.249329 0.331 357.280884 0.128 358.098114 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010148401 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148401 SCANS=18677 55.029163 0.285 60.020283 0.146 65.038605 0.128 67.029121 0.545 68.013153 0.454 80.013336 0.13 80.049461 0.49 89.038712 0.742 89.283203 0.242 90.033928 0.177 92.049446 0.214 95.02404 0.283 95.048965 0.158 104.049591 0.7 105.044945 0.601 106.052673 0.169 106.065239 0.252 107.060547 0.801 110.034882 0.181 115.054375 0.132 116.049667 2.667 117.045097 0.216 117.057404 0.446 118.065285 0.97 119.060616 1.256 120.058784 0.148 120.06842 1.359 121.076126 0.154 129.04509 0.365 130.054077 0.128 130.06543 0.381 131.060608 7.423 132.056244 1.634 132.068405 12.59 133.039871 0.492 133.063873 0.349 133.076218 1.137 134.060287 1.079 140.050323 0.119 142.065491 0.195 143.060654 2.988 144.044632 7.129 144.055893 0.708 145.040283 0.144 145.076294 3.577 146.071548 5.947 146.081985 0.122 147.056061 1.422 147.079361 28.226 148.087219 8.947 149.071259 1.17 149.715698 0.445 151.050735 0.146 154.041061 0.137 155.048599 0.134 155.060638 0.597 156.04187 0.149 156.055923 2.163 157.039688 0.142 157.063416 0.607 157.076492 1.81 158.071594 25.226999 158.101959 0.166 159.055298 0.278 159.066925 2.292 159.0811 0.174 160.087265 0.826 161.082474 0.828 162.090454 0.188 164.058395 2.383 167.060776 0.242 168.05603 1.856 168.070923 0.161 169.076569 1.291 170.044403 0.149 170.071732 11.462 171.066818 3.108 171.080109 1.892 172.051041 3.278 172.074539 0.826 172.087921 0.502 173.082718 13.549 173.515396 0.141 173.522308 0.211 173.526886 0.214 173.53241 0.126 174.066681 10.949 181.050949 0.166 182.072433 0.178 183.065811 0.246 183.080154 0.483 184.049957 0.136 184.057678 0.123 184.087524 7.684 185.082626 13.101 186.066742 1.173 186.090271 0.658 187.098373 0.83 188.093582 0.791 192.077621 0.4 194.07196 0.361 195.067032 14.222 196.050995 0.381 196.074707 0.505 197.082687 12.78 198.066849 2.343 199.062042 5.247 202.061142 0.119 210.067108 0.424 211.085785 0.28 212.09375 10.895 213.077866 1.678 213.101669 3.693 214.109436 4.958 215.093719 0.282 216.079315 0.766 217.073196 0.421 222.078217 0.697 223.062271 2.337 225.062073 0.121 225.078445 0.273 225.08168 0.138 239.081253 0.246 240.014984 0.166 240.031479 0.466 240.043182 0.394 240.088745 62.248001 240.134903 0.268 240.145935 0.438 240.162552 0.149 241.072678 1.945 243.091415 0.2 244.087158 0.609 258.099731 0.426 260.11972 0.123 271.098389 0.335 272.082825 1.367 273.114777 1.325 274.157318 0.134 275.570312 0.353 284.119537 0.329 286.0513 0.133 299.09375 0.621 311.113525 0.15 312.125488 0.152 325.097565 0.245 340.120636 0.539 357.040833 0.634 357.064728 0.393 357.145844 100.0 357.249329 0.675 357.280884 0.261 358.098114 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148402 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148402 SCANS=18678 55.029163 0.459 60.020283 0.234 65.038605 0.205 67.029121 0.875 68.013153 0.729 80.013336 0.209 80.049461 0.787 89.038712 1.192 90.033928 0.284 92.049446 0.345 95.02404 0.455 95.048965 0.254 104.049591 1.124 105.044945 0.966 106.052673 0.271 106.065239 0.406 107.060547 1.287 110.034882 0.291 115.054375 0.212 116.049667 4.284 117.045097 0.347 117.057404 0.716 118.065285 1.558 119.060616 2.018 120.058784 0.237 120.06842 2.182 121.076126 0.248 129.04509 0.587 130.054077 0.205 130.06543 0.613 131.060608 11.925 132.056244 2.624 132.068405 20.225 133.039871 0.79 133.063873 0.561 133.076218 1.826 134.060287 1.734 140.050323 0.192 142.065491 0.313 143.060654 4.801 144.044632 11.453 144.055893 1.137 145.040283 0.231 145.076294 5.747 146.071548 9.553 146.081985 0.197 147.056061 2.284 147.079376 45.344002 148.087219 14.373 149.071259 1.88 151.050735 0.235 154.041061 0.219 155.048599 0.216 155.060638 0.959 156.04187 0.239 156.055923 3.474 157.039688 0.228 157.063416 0.975 157.076492 2.908 158.071594 40.526001 158.101959 0.267 159.055298 0.446 159.066925 3.682 159.0811 0.279 160.087265 1.327 161.082474 1.33 162.090454 0.301 164.058395 3.829 167.060776 0.389 168.05603 2.982 168.070923 0.258 169.076569 2.073 170.044403 0.239 170.071732 18.413 171.066818 4.993 171.080109 3.039 172.051041 5.266 172.074539 1.328 172.087921 0.806 173.082718 21.766001 173.515396 0.226 173.526886 0.344 173.53241 0.203 174.066696 17.589001 181.050949 0.267 182.072433 0.285 183.065811 0.394 183.080154 0.775 184.049957 0.218 184.057678 0.198 184.087524 12.344 185.082642 21.046 186.066742 1.884 186.090271 1.058 187.098373 1.333 188.093582 1.271 192.077621 0.642 194.07196 0.58 195.067032 22.848 196.050995 0.612 196.074707 0.812 197.082672 20.530001 198.066849 3.764 199.062042 8.428 202.061142 0.192 210.067108 0.682 211.085785 0.449 212.09375 17.503 213.077866 2.696 213.101669 5.932 214.109482 7.965 215.093719 0.454 216.079315 1.23 217.073196 0.677 222.078217 1.119 223.062271 3.755 225.062073 0.195 225.078445 0.438 225.08168 0.222 239.081253 0.395 240.014984 0.267 240.031479 0.748 240.043182 0.632 240.088821 100.0 240.134903 0.43 240.145935 0.703 240.162552 0.239 241.072678 3.124 243.091415 0.322 244.087158 0.979 258.099731 0.685 260.11972 0.197 271.098389 0.539 272.082825 2.197 273.114777 2.129 274.157318 0.216 284.119537 0.528 286.0513 0.214 299.09375 0.997 311.113525 0.241 312.125488 0.244 325.097565 0.393 340.120636 0.866 357.146851 1.491 END IONS BEGIN IONS TITLE=CCMSLIB00010148403 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148403 SCANS=18679 89.283203 0.242 149.715698 0.445 173.522308 0.211 240.088348 6.763 275.570312 0.353 357.040833 0.634 357.064728 0.393 357.145844 100.0 357.249329 0.675 357.280884 0.261 358.098114 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148404 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148404 SCANS=18680 144.044342 2.747 147.078842 5.758 148.086884 3.43 158.071075 3.196 170.070709 2.57 173.082474 2.696 174.066208 2.66 185.081482 2.487 195.067535 2.562 197.083481 2.866 214.108917 5.875 240.088333 100.0 357.146362 14.389 END IONS BEGIN IONS TITLE=CCMSLIB00010148405 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148405 SCANS=18681 55.029202 0.459 60.020283 0.234 65.038605 0.205 67.029083 0.574 68.013145 0.729 80.013336 0.209 80.049477 0.787 89.038704 1.192 90.033928 0.284 92.049446 0.345 95.024048 0.455 95.048965 0.254 104.049553 1.124 105.04496 0.966 106.052986 0.245 106.065308 0.335 107.06057 1.287 110.034882 0.291 115.054375 0.212 116.049652 4.284 117.045158 0.347 117.057457 0.716 118.065277 1.558 119.060623 1.972 120.058784 0.237 120.068428 2.182 121.076126 0.248 129.045135 0.587 130.054077 0.205 130.065292 0.613 131.060608 11.925 132.056244 2.624 132.068405 20.225 133.039841 0.781 133.063919 0.561 133.076202 1.658 134.060287 1.734 140.050323 0.192 142.065369 0.247 143.060623 4.709 144.044647 11.453 144.055893 1.087 145.040283 0.231 145.076294 5.747 146.071533 9.553 146.081985 0.197 147.055984 2.284 147.079376 45.344002 148.087219 14.373 149.071243 1.845 151.050735 0.235 154.041061 0.219 155.048599 0.216 155.060684 0.876 156.04187 0.239 156.055954 3.474 157.039688 0.228 157.06337 0.975 157.076477 2.908 158.071594 40.526001 158.101959 0.267 159.055603 0.43 159.066895 3.682 159.0811 0.279 160.087311 1.154 161.082397 1.281 162.090744 0.286 164.058365 3.829 167.060913 0.389 168.056015 2.982 168.070923 0.258 169.076508 2.073 170.044403 0.239 170.071747 18.413 171.066788 4.993 171.080078 2.871 172.051041 5.266 172.074432 1.069 172.087799 0.806 173.082733 21.766001 173.515396 0.226 173.53241 0.203 174.066696 17.589001 181.050949 0.267 183.066284 0.394 183.080093 0.775 184.049957 0.218 184.057678 0.198 184.087524 12.344 185.082657 21.046 186.066711 1.824 186.090164 1.058 187.098465 1.333 188.093674 1.146 192.077682 0.642 194.071884 0.58 195.067032 22.438 196.050827 0.612 196.074509 0.812 197.082687 20.530001 198.06694 3.541 199.062057 8.428 202.061142 0.192 210.067215 0.682 211.085999 0.37 212.093719 17.503 213.077835 2.663 213.101685 5.885 214.109497 7.965 215.093796 0.387 216.079361 1.23 217.072952 0.564 222.078156 1.006 223.062302 3.755 225.062073 0.195 225.08168 0.222 239.081253 0.395 240.031372 0.748 240.043213 0.623 240.088821 100.0 240.134903 0.43 240.145905 0.703 240.162552 0.239 241.072556 2.684 243.091415 0.322 244.087418 0.937 258.099548 0.569 260.11972 0.197 271.098297 0.513 272.082825 2.197 273.114777 1.965 274.157318 0.216 284.119171 0.528 286.0513 0.214 299.093994 0.962 311.113525 0.241 312.125488 0.244 325.097473 0.393 340.120361 0.807 357.146759 1.491 END IONS BEGIN IONS TITLE=CCMSLIB00010148406 PEPMASS=357.146 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=MCE-DRUG NAME=1265229-25-1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148406 SCANS=18682 89.283203 0.242 149.715698 0.445 173.522308 0.211 240.088364 6.763 275.570312 0.353 357.040833 0.634 357.064728 0.393 357.145844 100.0 357.249329 0.675 357.280884 0.261 358.098114 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148407 PEPMASS=545.177 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=MCE-DRUG NAME=Isosulfan blue inner salt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1 INCHI=InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) INCHIAUX=YFKDCGWIINMRQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148407 SCANS=18683 41.026241 0.226 41.027622 0.219 50.015171 0.133 51.022964 0.201 53.013496 0.166 53.038616 5.271 54.033878 0.26 60.576935 0.291 63.022923 0.151 65.038559 0.837 66.046394 0.146 67.041626 0.153 72.080734 0.41 74.015045 0.316 75.022865 0.23 76.030685 0.296 77.03849 0.143 78.046333 0.142 79.054192 0.533 80.049446 25.389999 80.051575 0.354 81.03347 0.424 81.069855 0.24 87.022903 0.26 89.038551 0.209 91.054207 0.732 92.049431 1.34 93.057259 0.577 94.041267 0.48 94.065109 0.168 95.049088 0.458 96.044373 0.1 98.015045 0.437 99.022835 0.178 100.030693 0.125 102.046394 0.333 106.065102 1.122 107.072952 0.114 108.044373 21.476999 108.047714 0.325 108.08075 1.291 110.015022 0.175 111.022873 0.149 112.112007 0.388 115.054199 0.305 118.065186 0.125 120.044403 4.589 120.08078 1.182 121.052208 0.316 121.0886 0.298 122.014984 0.128 123.023026 0.17 125.038567 0.15 126.046333 0.728 134.06012 1.018 134.09642 1.163 136.075699 16.903 136.112091 0.613 139.05423 0.825 140.049362 0.136 140.062119 0.158 149.083557 4.048 149.119934 0.276 149.710678 0.125 149.713821 0.41 149.716919 0.606 149.720413 0.127 150.046463 0.377 151.054245 0.55 152.062134 0.941 162.046646 0.105 163.054291 0.685 164.0495 0.163 164.06221 0.396 164.07457 0.769 164.08107 0.546 164.096664 0.203 164.098938 0.613 164.107071 100.0 164.115219 0.568 164.11763 0.22 164.119873 0.18 164.132538 0.565 164.139557 0.777 164.148788 0.318 165.070007 1.52 166.065308 0.247 167.049255 0.55 167.073074 0.29 168.057083 0.296 169.064926 0.316 173.52211 0.488 173.524536 0.49 176.107056 0.244 177.05751 0.185 178.065338 0.145 178.077759 0.319 179.073135 0.417 180.057159 0.751 194.096512 0.234 195.044174 0.354 195.06813 1.057 195.103348 0.231 196.051987 0.801 197.059891 0.229 206.060272 0.223 207.055573 0.325 207.06813 1.259 208.076004 1.156 208.112518 0.735 222.091843 1.28 223.099548 0.375 223.135712 0.567 224.070831 0.126 233.027039 0.535 235.09996 0.237 236.107254 9.434 237.070053 0.626 238.07785 0.149 239.085678 1.177 251.129578 0.26 259.042725 0.333 260.014008 0.843 261.021912 2.71 272.037689 0.194 275.026581 0.248 275.062714 0.398 276.032928 0.958 276.068329 0.304 288.032959 5.215 288.067657 0.345 302.048859 1.235 303.056183 0.837 304.063812 0.577 304.100739 0.406 311.154602 0.273 316.063507 0.316 316.101227 0.287 317.072021 3.252 330.080017 1.071 332.095398 1.062 339.187134 0.243 351.99472 1.277 355.218018 0.228 392.131104 0.232 396.057617 0.4 405.127472 0.435 421.158142 0.823 449.189362 0.398 501.114471 0.762 545.177185 12.118 END IONS BEGIN IONS TITLE=CCMSLIB00010148408 PEPMASS=545.177 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=MCE-DRUG NAME=Isosulfan blue inner salt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1 INCHI=InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) INCHIAUX=YFKDCGWIINMRQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148408 SCANS=18684 41.02562 0.226 41.027622 0.219 60.576935 0.291 72.080734 0.41 80.049454 0.714 108.04438 2.547 112.112007 0.388 120.04451 1.908 134.060196 0.533 134.09642 1.163 136.075714 8.273 136.112015 0.374 149.083603 1.739 149.119934 0.276 152.062241 0.941 164.07457 0.769 164.08107 0.546 164.107086 100.0 164.132538 0.565 164.139557 0.777 164.148788 0.318 173.522125 0.488 176.107056 0.244 178.077759 0.319 180.05722 0.751 194.096512 0.234 195.068161 1.057 195.103348 0.231 208.076111 1.156 208.112518 0.735 222.091843 1.28 223.099548 0.375 223.135712 0.567 233.027039 0.535 235.100571 0.237 236.107376 9.316 251.129578 0.26 259.042725 0.333 261.021942 2.71 275.026581 0.248 275.062714 0.398 276.032928 0.958 276.068329 0.304 288.033051 5.215 288.067169 0.345 302.048859 1.235 303.056183 0.837 304.063812 0.577 304.100739 0.406 311.154602 0.273 316.063232 0.316 316.101776 0.287 317.072113 3.252 330.080017 1.071 332.095398 1.062 339.187134 0.243 351.99472 1.277 355.218018 0.228 392.131104 0.232 396.057617 0.4 405.127472 0.435 421.158142 0.823 449.189362 0.398 501.114471 0.762 545.177185 12.118 END IONS BEGIN IONS TITLE=CCMSLIB00010148409 PEPMASS=545.177 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=MCE-DRUG NAME=Isosulfan blue inner salt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1 INCHI=InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) INCHIAUX=YFKDCGWIINMRQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148409 SCANS=18685 41.02562 0.226 41.027622 0.219 72.080734 0.41 80.049454 0.714 108.04438 2.547 112.112007 0.388 120.04451 1.908 134.060196 0.533 134.09642 1.163 136.075714 8.273 136.112015 0.374 149.083603 1.739 149.119934 0.276 152.062241 0.941 164.07457 0.769 164.08107 0.546 164.107086 100.0 164.132538 0.565 164.139557 0.777 164.148788 0.318 173.52124 0.44 173.524124 0.428 176.107056 0.244 178.077759 0.319 180.05722 0.751 194.096512 0.234 195.068161 1.057 195.103348 0.231 208.076111 1.156 208.112518 0.735 222.091843 1.28 223.099548 0.375 223.135712 0.567 233.027039 0.535 235.100571 0.237 236.107376 9.316 251.129578 0.26 259.042725 0.333 261.021942 2.71 275.026581 0.248 275.062714 0.398 276.032928 0.958 276.068329 0.304 288.033051 5.215 288.067169 0.345 302.048859 1.235 303.056183 0.837 304.063812 0.577 304.100739 0.406 311.154602 0.273 316.063232 0.316 316.101776 0.287 317.072113 3.252 330.080017 1.071 332.095398 1.062 339.187134 0.243 351.99472 1.277 355.218018 0.228 392.131104 0.232 396.05719 0.4 405.127472 0.435 421.158142 0.823 449.189362 0.398 501.114471 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010148410 PEPMASS=545.177 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=MCE-DRUG NAME=Isosulfan blue inner salt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1 INCHI=InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) INCHIAUX=YFKDCGWIINMRQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148410 SCANS=18686 60.576935 2.402 164.107361 2.107 173.522934 4.026 396.058167 2.746 545.177185 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148411 PEPMASS=545.177 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=MCE-DRUG NAME=Isosulfan blue inner salt [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1 INCHI=InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) INCHIAUX=YFKDCGWIINMRQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148411 SCANS=18687 72.08075 0.41 80.049522 0.629 108.044449 2.547 112.112099 0.359 120.044556 1.878 134.060379 0.465 134.096375 1.163 136.075775 8.273 136.112335 0.287 149.083694 1.739 149.119766 0.276 152.062332 0.788 164.074661 0.769 164.081131 0.546 164.107193 100.0 164.133072 0.548 164.139603 0.709 164.148788 0.271 173.52124 0.44 178.077759 0.319 180.057404 0.751 194.096512 0.234 195.068344 0.942 208.076157 1.156 208.112747 0.735 222.091888 1.174 223.099625 0.375 223.135788 0.423 233.027206 0.535 235.100571 0.237 236.107574 9.316 251.129639 0.26 259.043396 0.276 261.022156 2.71 275.027039 0.248 275.063385 0.248 276.033234 0.957 288.033264 5.215 288.066498 0.26 302.049133 1.235 303.056366 0.837 304.063751 0.577 304.101105 0.393 311.154602 0.273 316.063904 0.316 316.102295 0.242 317.07254 3.252 330.080231 1.071 332.095703 1.062 339.187134 0.243 351.99527 1.185 396.058319 0.373 405.127533 0.433 421.158539 0.823 449.188965 0.398 501.115631 0.762 END IONS BEGIN IONS TITLE=CCMSLIB00010148412 PEPMASS=138.066 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=MCE-DRUG NAME=isoniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNC(=O)c1ccncc1 INCHI=InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) INCHIAUX=QRXWMOHMRWLFEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148412 SCANS=18688 40.018265 0.121 41.038609 1.489 42.033878 4.569 50.015133 0.207 51.022911 3.652 52.018185 0.857 52.030727 1.16 53.026081 0.054 53.038525 0.129 54.033791 0.181 55.017876 0.092 56.049465 2.902 56.964672 1.169 59.023888 0.097 62.989815 0.202 63.997608 0.617 64.018127 0.159 65.038536 0.114 65.993324 0.202 66.033783 7.28 66.037704 0.098 66.039787 0.103 67.017761 0.357 67.029099 0.067 67.041634 0.111 68.013084 0.131 68.049507 0.043 68.982468 0.072 69.486366 0.32 70.484222 0.169 76.018051 0.194 76.998093 0.68 77.499603 0.073 77.987694 0.116 77.996063 0.273 78.033752 6.864 78.035881 0.078 78.038559 0.1 78.041801 0.127 78.491646 0.943 79.021065 0.262 79.041519 22.808001 79.043709 0.091 79.046463 0.43 79.049782 0.396 79.052101 0.209 79.489449 0.341 80.0494 1.036 82.028687 0.45 84.044334 0.258 86.003403 1.952 86.504684 0.306 87.001312 0.807 87.496971 0.338 88.49501 0.099 92.036873 0.38 92.049423 0.262 93.041275 0.045 93.044708 14.256 93.047707 0.203 93.050781 0.087 94.028725 0.259 95.008713 0.606 95.510529 0.058 96.006668 0.268 96.044334 0.811 96.502411 0.043 99.488098 0.304 99.989296 0.205 100.486099 0.45 104.014137 0.118 105.044678 0.309 106.02861 1.331 107.036369 0.434 107.997841 0.119 108.044342 1.153 108.493423 1.021 108.994446 0.349 109.0522 1.388 109.491341 1.07 110.060059 0.085 110.071228 0.042 111.031357 2.226 116.005066 0.745 116.506355 0.468 117.003036 1.053 117.498665 1.235 117.999855 0.508 118.496582 1.338 119.023994 0.241 120.032112 0.055 120.055603 1.071 121.018806 0.325 121.023018 0.049 121.030502 0.113 121.034393 0.486 121.039597 100.0 121.042099 1.854 121.044754 0.862 121.047806 1.174 121.050598 0.088 121.055145 0.704 121.059898 0.543 121.065941 0.266 121.071709 0.129 125.010468 0.444 125.51178 0.244 126.008423 0.604 137.034546 0.481 138.066101 24.136 138.076218 0.347 138.090927 0.191 149.712585 0.04 149.714905 0.082 149.717148 0.076 149.719299 0.045 173.523529 0.052 END IONS BEGIN IONS TITLE=CCMSLIB00010148413 PEPMASS=138.066 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=MCE-DRUG NAME=isoniazid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNC(=O)c1ccncc1 INCHI=InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) INCHIAUX=QRXWMOHMRWLFEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148413 SCANS=18689 41.038521 2.188 42.033779 5.017 42.035912 0.113 50.015057 0.304 51.02282 5.369 52.018059 1.095 52.030636 1.705 53.038403 0.19 54.033703 0.266 55.017876 0.135 56.049347 3.763 56.964634 1.718 59.023888 0.142 62.98975 0.297 63.99757 0.907 64.017967 0.19 65.038475 0.168 65.993324 0.297 66.033638 7.602 66.037704 0.144 66.039787 0.151 67.017632 0.525 67.041588 0.163 68.982468 0.106 69.486366 0.47 70.484222 0.248 76.01783 0.253 76.998093 1.0 77.499603 0.107 77.987694 0.171 77.996063 0.401 78.033638 10.091 78.038559 0.147 78.041801 0.186 78.491615 1.386 79.021034 0.385 79.041451 33.528999 79.046463 0.632 79.049782 0.583 79.052101 0.307 79.489449 0.501 80.049271 1.354 82.028587 0.659 84.044243 0.379 86.003387 2.87 86.504684 0.45 87.001274 1.187 87.49691 0.497 88.49501 0.145 92.036743 0.371 92.049347 0.313 93.044548 10.222 93.050781 0.128 94.028603 0.296 95.008629 0.89 96.006607 0.394 96.044235 1.192 99.488098 0.447 99.989296 0.302 100.486099 0.661 104.014137 0.174 105.044617 0.454 106.028572 1.957 107.036369 0.638 107.997841 0.175 108.04425 0.919 108.493416 1.501 108.994446 0.514 109.052078 1.183 109.491325 1.573 111.031349 3.272 116.005066 1.095 116.506355 0.689 117.003021 1.548 117.498665 1.815 117.999855 0.747 118.496567 1.967 119.023987 0.354 120.05555 1.575 121.018806 0.478 121.039474 100.0 121.047913 1.725 121.055244 1.035 121.059898 0.799 121.065941 0.391 121.071709 0.189 125.010468 0.653 125.51178 0.359 126.008423 0.888 137.034531 0.706 138.066101 35.480999 138.076218 0.51 138.090927 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010148414 PEPMASS=138.066 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=MCE-DRUG NAME=isoniazid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNC(=O)c1ccncc1 INCHI=InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) INCHIAUX=QRXWMOHMRWLFEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148414 SCANS=18690 41.038517 6.526 42.033775 14.964 42.035912 0.337 50.015057 0.906 51.022816 16.011999 52.018059 3.266 52.030636 5.084 53.038403 0.567 54.033703 0.794 55.017876 0.402 56.049347 11.223 56.964634 5.124 62.98975 0.885 63.99757 2.705 64.017967 0.566 65.038559 0.415 65.993324 0.884 66.033623 22.673 66.037704 0.428 66.039787 0.451 67.017632 1.567 67.041588 0.487 68.982468 0.315 69.486366 1.403 70.484222 0.74 76.01783 0.755 76.99807 2.981 77.499603 0.32 77.987694 0.509 77.996025 0.99 78.033623 30.096001 78.038559 0.439 78.041801 0.555 78.491615 4.133 79.021019 0.576 79.041443 100.0 79.046463 1.885 79.049782 1.737 79.052101 0.917 79.489449 1.493 80.049271 4.039 82.028587 1.964 84.044243 1.13 86.00338 8.56 86.504578 0.837 87.001244 2.864 87.49691 1.481 88.49501 0.432 92.036743 1.105 93.044533 29.761999 93.050781 0.383 94.028549 0.722 95.008629 2.324 96.00666 0.594 96.044235 3.555 105.044525 1.353 106.028366 0.6 108.04422 2.74 109.052025 0.463 111.031364 9.758 119.023987 1.054 121.039505 35.605999 121.047569 0.558 137.034531 2.107 END IONS BEGIN IONS TITLE=CCMSLIB00010148415 PEPMASS=138.066 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=MCE-DRUG NAME=isoniazid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNC(=O)c1ccncc1 INCHI=InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) INCHIAUX=QRXWMOHMRWLFEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148415 SCANS=18691 41.038544 0.427 42.033802 0.445 51.022846 0.515 56.049355 0.801 56.964634 0.237 59.023983 0.138 65.038406 0.168 66.033691 1.354 76.998123 0.991 77.996094 0.401 78.033653 7.328 79.021065 0.385 79.041481 7.367 80.049278 0.705 86.003387 2.733 86.504753 0.45 87.001305 1.187 92.049477 0.298 93.044571 10.222 94.028648 0.296 95.008636 0.753 96.00666 0.252 96.04422 0.924 99.488098 0.447 99.989296 0.302 100.486099 0.661 105.044922 0.136 106.028603 1.957 107.036392 0.638 107.997841 0.175 108.04435 0.292 108.493416 1.501 108.994446 0.514 109.052101 1.183 109.491341 1.573 111.031326 0.794 116.004944 0.207 117.003075 0.21 117.498993 0.217 118.496719 0.314 120.055565 1.374 121.018814 0.478 121.039505 100.0 121.047897 1.667 121.055252 1.035 121.059937 0.799 121.066032 0.391 121.071701 0.151 137.034561 0.632 138.066177 7.772 END IONS BEGIN IONS TITLE=CCMSLIB00010148416 PEPMASS=138.066 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=MCE-DRUG NAME=isoniazid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNC(=O)c1ccncc1 INCHI=InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) INCHIAUX=QRXWMOHMRWLFEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148416 SCANS=18692 56.049355 0.161 59.023796 0.144 66.033722 0.153 78.03363 2.08 79.021019 0.365 79.041466 1.948 80.049263 0.574 86.003502 0.177 92.049217 0.317 93.04451 2.515 95.008629 0.903 96.006546 0.399 96.044296 0.224 104.014137 0.176 106.028557 1.734 107.036339 0.538 108.493423 0.574 108.994446 0.245 109.052048 0.838 109.491302 0.822 111.031204 0.206 116.005089 1.11 116.506355 0.698 117.003014 1.569 117.498627 1.84 117.999855 0.757 118.496544 1.994 120.055534 1.597 121.018799 0.406 121.039436 100.0 121.047958 1.749 121.055229 1.021 121.059868 0.805 121.065834 0.332 121.071709 0.192 125.010468 0.662 125.51178 0.364 126.008423 0.9 137.034332 0.148 138.066086 35.972 138.076218 0.517 138.090927 0.285 END IONS BEGIN IONS TITLE=CCMSLIB00010148422 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148422 SCANS=18698 40.987324 0.334 41.038666 0.22 42.03389 14.843 42.036034 0.116 43.017944 0.148 44.049511 0.318 44.979393 1.388 45.033432 0.114 45.987206 0.529 46.995041 2.577 48.002827 0.181 48.990791 0.19 50.015133 0.056 51.022991 0.525 51.988689 0.048 53.03862 0.586 55.017895 0.35 55.054264 0.086 55.934364 0.538 56.049503 1.35 56.94215 0.391 56.964844 0.056 57.057331 2.503 57.934757 0.403 58.028805 0.072 58.932644 0.303 58.997833 0.871 59.930206 1.189 59.998657 0.093 60.004406 0.087 60.930542 0.052 60.993919 0.42 61.010628 1.759 61.49799 0.06 61.927685 0.175 62.015121 0.071 62.018433 1.484 62.989899 7.611 62.995659 0.116 63.006405 0.108 63.022907 0.519 63.989365 0.043 63.993279 0.052 63.997707 0.481 64.014214 0.193 64.985619 0.33 65.0056 0.071 65.038582 5.457 66.04641 0.238 67.041687 0.154 69.009697 0.234 69.509972 0.054 69.999107 1.614 70.499542 0.183 70.503052 0.064 70.957794 0.355 70.997826 0.064 71.929184 0.17 72.937073 1.268 73.974709 0.067 74.478638 0.064 74.927582 0.08 74.982574 0.043 75.935333 0.145 75.99913 0.067 76.933022 0.05 77.008324 0.295 77.038589 3.009 77.940788 0.081 78.009224 0.048 78.013954 3.809 78.04641 0.09 78.51519 0.311 79.004356 0.186 79.021164 2.722 79.054222 3.402 80.009109 0.271 80.024628 0.128 80.049423 0.466 80.062042 0.3 81.016937 0.285 81.033485 0.073 81.057327 0.125 81.069878 3.012 81.990456 0.157 82.06517 0.087 82.490746 0.059 82.494446 0.23 82.979889 0.648 82.994759 0.042 83.049316 0.04 83.480255 0.079 83.483833 1.551 83.984192 0.17 83.98777 0.461 84.014816 0.216 84.488197 0.1 84.95932 1.255 84.97744 0.071 85.481331 0.081 85.960114 0.112 85.967155 0.261 86.00354 0.139 87.02005 0.355 87.520432 0.053 87.906487 0.189 88.968361 0.142 89.038582 0.445 89.059631 0.104 89.93998 0.042 90.00621 0.469 90.04641 1.059 90.506371 0.109 90.947609 0.722 90.995537 1.596 91.054222 20.125 91.056946 0.221 91.495964 0.253 91.499504 3.296 91.912529 0.064 91.985176 3.658 91.99984 0.534 92.049492 0.584 92.485626 0.364 92.489075 11.531 92.491753 0.125 92.989494 1.327 92.992958 3.653 93.033539 0.064 93.057304 0.059 93.069908 0.93 93.493362 0.752 94.028809 0.086 94.041321 3.187 94.065163 0.125 95.049141 3.114 95.951347 0.09 99.003891 0.084 99.011276 5.808 99.511658 0.925 99.997055 0.069 100.000816 13.253 100.004387 0.117 100.007561 0.137 100.015991 0.108 100.501312 2.625 100.504669 35.849998 100.50779 0.314 100.510773 0.062 100.519753 0.157 100.990501 0.239 101.005157 7.782 101.49437 1.11 101.506874 0.15 101.994827 0.139 101.998291 4.19 102.006516 0.095 102.49865 0.824 102.929977 0.166 102.969894 1.968 102.999268 0.233 103.001793 0.047 103.054253 0.961 103.493057 0.046 103.970695 0.257 103.977699 0.281 103.997108 0.108 104.049438 0.044 104.06208 0.077 104.978531 0.047 105.044739 0.367 105.069939 0.313 105.917099 0.063 106.06514 1.718 107.049164 12.403 107.052849 0.112 107.072952 0.504 108.012085 0.297 108.016479 55.23 108.018539 0.697 108.020729 0.378 108.02359 0.265 108.029846 0.313 108.033386 0.247 108.056984 1.212 108.080811 0.173 108.493546 0.065 108.517021 12.178 108.522911 0.051 109.006126 0.418 109.018608 0.181 109.064857 10.448 109.069267 0.091 109.491409 0.084 109.506454 0.097 109.510033 1.951 110.010437 0.406 110.060051 0.216 110.519234 0.107 111.003586 0.101 111.044121 0.231 111.50882 0.367 112.01268 0.367 112.513229 0.083 113.989952 0.135 114.986115 0.375 115.054329 0.095 116.049477 0.163 116.479736 0.049 116.485718 0.086 116.909187 0.196 116.98407 0.154 117.021797 0.848 117.057373 1.724 117.483604 0.083 117.522293 0.178 117.917099 0.072 118.041367 0.489 118.065147 1.702 119.001251 0.453 119.049232 3.246 119.060547 0.079 119.524483 2.086 119.907516 0.064 119.932869 0.041 120.001884 0.059 120.025169 0.392 120.044441 1.976 120.056992 0.118 120.080833 0.081 120.940575 0.213 120.980446 1.276 120.997894 0.082 121.039696 0.053 121.064873 1.943 121.501312 2.61 121.981239 0.166 121.988373 0.234 122.00177 0.464 122.096565 0.268 122.994919 0.096 123.991455 0.685 124.492157 0.098 124.990028 0.156 125.490593 0.225 125.989883 0.557 126.488998 0.241 126.987648 0.161 129.013016 4.406 129.513809 0.812 130.00267 0.189 130.065201 0.145 130.506485 16.753 130.50885 0.052 130.515213 0.259 130.524139 0.119 130.529556 0.125 131.007065 3.222 131.031601 0.109 131.07309 0.085 132.080917 0.598 133.052307 0.124 133.064987 0.046 133.088669 0.192 133.988419 0.269 134.060104 5.223 134.062592 0.084 134.919815 0.371 134.956223 0.989 134.989212 0.053 134.99498 0.219 135.061981 0.061 135.067932 14.919 135.074081 0.122 135.49939 0.108 135.927704 0.175 136.952164 0.043 137.011856 0.318 137.476364 0.206 137.918121 0.105 138.012512 0.056 138.018219 18.334 138.027145 0.375 138.043182 0.148 138.518921 4.11 138.915695 0.087 138.990997 0.269 139.923553 0.098 140.931396 0.165 142.014648 0.847 142.51532 0.177 144.055695 0.062 144.987946 1.135 145.488876 0.289 145.98587 0.465 146.481689 0.152 146.986481 0.324 147.485275 0.246 147.983383 0.11 148.075897 0.122 148.480392 0.131 148.978699 0.304 149.083557 0.292 149.526306 0.404 149.710541 0.093 149.713226 0.091 149.716125 0.123 149.72554 0.059 149.7276 0.054 150.063156 0.217 150.06868 0.149 150.073837 0.063 150.077911 0.086 150.082153 0.187 150.085831 0.583 150.091431 100.0 150.098679 0.804 150.102737 0.119 150.107132 0.091 150.113937 0.26 150.116653 0.04 150.119751 0.288 150.951233 1.722 151.953201 0.101 151.999023 0.701 152.93071 0.089 152.941483 0.07 152.948227 0.119 152.967087 0.407 152.999268 0.06 153.949615 0.131 153.959534 0.127 154.947144 0.252 155.022324 0.151 155.954865 0.638 155.991577 0.408 156.490753 0.253 156.990097 0.118 157.952423 0.148 167.954025 0.121 168.102203 1.262 168.962006 1.145 170.954361 0.143 171.960007 0.171 172.958237 0.218 173.523651 0.062 173.957886 0.087 178.94632 1.622 END IONS BEGIN IONS TITLE=CCMSLIB00010148423 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148423 SCANS=18699 42.033813 13.266 42.036034 0.317 44.049458 0.642 44.979328 2.831 45.033432 0.313 45.987156 1.451 46.994965 6.372 48.002827 0.496 48.990753 0.522 53.038506 0.486 55.934326 1.475 56.049393 1.286 56.942123 1.071 57.057236 1.867 57.934719 1.104 58.93259 0.505 58.997738 0.672 59.930134 3.259 60.993931 0.322 61.010574 4.821 61.927654 0.481 62.018387 4.067 62.989819 18.034 62.995659 0.317 63.006405 0.296 63.997658 1.317 64.014107 0.47 64.985611 0.904 65.038467 2.142 69.009888 0.471 69.999001 2.075 70.499481 0.248 70.957741 0.971 71.929138 0.466 72.936996 3.474 75.935234 0.299 77.008224 0.807 77.038406 0.434 78.01342 10.438 78.515121 0.313 79.004158 0.31 79.021126 7.46 79.054108 2.419 80.009109 0.743 80.024628 0.351 80.049187 0.341 80.061989 0.284 81.016914 0.782 81.069748 2.47 81.990524 0.431 82.494781 0.26 82.979767 0.467 83.48378 1.294 83.987778 0.795 84.014793 0.245 84.959175 0.382 87.019981 0.525 88.968361 0.388 89.059631 0.284 90.006493 0.958 90.046371 0.591 90.947594 1.977 90.995453 3.995 91.054123 15.543 91.499496 3.934 91.985062 2.368 91.999863 0.644 92.488991 11.559 92.992836 8.42 93.069786 0.486 93.49334 1.302 94.041222 2.252 95.049011 2.238 95.951347 0.247 99.003891 0.231 99.011368 6.095 99.51194 1.046 100.00074 33.919998 100.007561 0.374 100.015991 0.297 100.504517 50.473 100.519753 0.431 101.005211 7.638 101.494255 0.956 101.506859 0.246 101.998199 9.786 102.006516 0.26 102.498642 1.005 102.969833 1.196 103.054146 0.984 103.977501 0.252 103.99707 0.296 105.044716 0.419 106.065086 1.24 107.049088 9.498 107.0728 0.437 108.016441 86.237999 108.023689 0.727 108.029846 0.858 108.033386 0.677 108.056938 1.669 108.517036 14.812 109.006088 1.144 109.018631 0.437 109.064796 5.638 109.509941 2.759 110.010605 0.295 110.51931 0.294 111.00351 0.277 111.044113 0.344 111.508797 1.006 112.012558 0.867 113.990059 0.37 114.986115 1.027 116.485718 0.235 116.909172 0.537 116.98407 0.423 117.021782 2.324 117.057457 1.379 117.483604 0.227 117.522423 0.371 118.041397 0.621 118.065102 2.294 119.001328 0.28 119.049217 2.815 119.524483 5.715 120.025299 1.073 120.044449 1.891 120.940552 0.584 120.9804 3.498 120.997894 0.225 121.06488 1.547 121.501343 7.152 121.988358 0.64 122.0019 1.272 122.09671 0.241 122.995071 0.264 123.991463 1.878 124.492157 0.27 124.990204 0.428 125.490593 0.617 125.989883 1.527 126.488998 0.659 126.987648 0.442 129.013016 12.074 129.51387 2.225 130.002747 0.519 130.50647 45.908001 130.515213 0.71 130.524139 0.326 130.529556 0.342 131.007172 8.828 131.031601 0.298 132.080963 0.65 133.988495 0.407 134.06012 5.745 134.919815 1.016 134.956223 2.71 134.99498 0.6 135.068008 4.951 135.49939 0.295 137.011932 0.759 137.476364 0.566 138.018204 50.241001 138.027145 1.026 138.043182 0.407 138.518982 11.263 138.990936 0.738 139.923569 0.268 140.931366 0.452 142.014648 2.32 142.51532 0.485 144.987946 3.11 145.488876 0.792 145.98587 1.274 146.481689 0.418 146.986481 0.887 147.485275 0.675 147.983383 0.301 148.480392 0.36 148.978699 0.832 149.083206 0.236 149.526306 1.107 149.712906 0.248 150.063156 0.596 150.068817 0.409 150.091476 100.0 150.114151 0.711 150.119751 0.79 150.951248 4.719 151.953201 0.278 151.999039 1.922 152.93071 0.243 152.948227 0.327 152.967087 1.115 153.949615 0.359 153.959579 0.348 154.947144 0.69 155.022324 0.414 155.954865 1.749 155.991577 1.118 156.490753 0.693 156.990097 0.322 157.952423 0.406 168.102203 3.459 168.962036 3.138 170.954361 0.391 171.960007 0.467 172.958237 0.598 173.957886 0.237 178.94632 4.444 END IONS BEGIN IONS TITLE=CCMSLIB00010148424 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148424 SCANS=18700 42.03381 26.283001 42.036034 0.628 42.037003 0.584 44.049458 1.272 44.979328 5.608 45.033451 0.552 45.987156 2.874 46.994961 12.624 48.002842 0.983 48.990753 1.034 53.038506 0.964 55.934326 2.923 56.049393 2.548 56.942123 2.121 57.05722 3.698 57.934719 2.187 58.93259 1.001 58.997738 1.331 59.930134 6.456 60.993931 0.638 61.010563 9.551 61.927654 0.952 62.018372 8.057 62.989803 35.73 62.993832 0.576 62.995659 0.627 63.006405 0.586 63.997658 2.609 64.014137 0.931 64.985603 1.79 65.038467 4.244 69.00972 0.933 69.999001 4.112 70.499481 0.492 70.957741 1.925 71.929138 0.924 72.936996 6.882 75.935234 0.592 77.008224 1.599 77.038406 0.861 78.013962 7.846 78.515121 0.621 79.004158 0.613 79.021088 9.814 79.054108 4.792 80.049187 0.675 80.061989 0.563 81.069748 4.894 81.990524 0.855 82.494568 0.473 82.979767 0.926 83.48378 2.564 83.987778 1.575 84.014793 0.485 84.959175 0.757 87.019981 1.041 88.968361 0.77 90.046371 1.17 90.947594 3.917 90.995453 7.915 91.054115 30.795 91.49939 7.794 91.985062 4.691 91.999863 1.276 92.488991 22.902 92.992836 16.681999 93.069786 0.962 93.49334 2.579 94.041222 4.462 95.049011 4.435 95.951347 0.49 99.011292 0.901 100.00074 67.206001 100.007561 0.741 100.015991 0.588 100.504494 100.0 100.519753 0.854 101.005211 15.133 101.494255 1.894 101.506859 0.488 101.998199 19.389 102.006516 0.515 102.498642 1.991 102.969833 2.37 103.054146 1.95 103.977501 0.499 103.99707 0.586 105.044716 0.831 106.065086 2.458 107.049088 18.819 107.0728 0.867 108.016418 7.15 108.056938 3.306 108.516853 1.278 109.006088 2.267 109.064781 6.024 109.509903 5.467 110.010384 0.584 111.00351 0.549 111.044113 0.681 111.508797 1.993 112.012558 1.718 116.909172 1.064 117.057373 2.732 118.041397 1.231 118.065102 4.545 119.049271 0.903 120.044449 3.747 120.940552 1.157 120.9804 6.93 121.064972 0.876 121.988358 1.268 133.988495 0.807 134.06012 11.383 134.919769 2.012 134.956146 1.557 135.067978 9.808 137.011917 1.505 138.990936 1.462 139.923569 0.532 140.931366 0.896 149.083206 0.468 150.091522 0.644 150.951111 1.811 151.999039 3.807 152.93071 0.481 155.954971 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010148425 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148425 SCANS=18701 42.033989 0.573 48.002949 0.327 61.010689 2.006 62.018471 1.409 62.989925 4.812 64.985664 0.257 78.013382 10.438 79.021202 6.585 80.009163 0.743 80.024567 0.351 81.016998 0.737 82.494972 0.26 89.059647 0.284 90.006645 0.958 91.05423 1.439 91.499832 0.539 99.003891 0.231 99.011314 6.095 99.511871 1.046 100.504776 2.082 101.005379 0.241 108.016495 45.601002 108.023514 0.559 108.029892 0.362 108.033249 0.303 108.51712 7.326 109.064873 2.145 110.51931 0.294 113.990059 0.37 114.986115 1.027 116.485718 0.235 116.98407 0.423 117.021782 0.573 117.483604 0.227 119.001328 0.28 119.049217 1.551 119.524498 1.267 120.997894 0.225 121.064888 0.587 121.501297 7.152 122.001907 1.272 123.991508 0.742 125.490532 0.522 125.989853 1.527 126.489014 0.659 126.987648 0.442 129.013 12.074 129.51387 2.225 130.002762 0.519 130.50647 45.908001 130.515274 0.697 130.524139 0.326 130.529556 0.342 131.007187 8.808 132.081039 0.344 134.919693 0.245 134.956177 2.71 135.068039 1.293 137.012253 0.282 137.476364 0.566 138.018188 50.241001 138.027145 1.026 138.043182 0.407 138.518921 11.263 142.014664 0.575 144.9879 3.11 145.488876 0.792 145.98587 1.274 146.986481 0.887 147.485275 0.675 147.983383 0.301 148.480392 0.36 148.978714 0.832 149.52626 0.824 150.063095 0.591 150.0914 100.0 150.114105 0.711 150.119751 0.79 150.951202 3.481 151.953201 0.278 152.948257 0.229 152.967102 0.634 153.949615 0.359 154.946945 0.69 155.954712 0.754 155.991516 1.118 156.490753 0.693 156.990097 0.322 168.102158 3.459 168.961792 0.835 171.9599 0.442 172.958115 0.598 173.957886 0.237 178.946259 4.444 END IONS BEGIN IONS TITLE=CCMSLIB00010148426 PEPMASS=168.102 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=MCE-DRUG NAME=phenylephrine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@H](O)c1cc(O)ccc1 INCHI=InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 INCHIAUX=SONNWYBIRXJNDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148426 SCANS=18702 42.033775 1.385 45.033413 0.357 46.995056 0.276 48.002705 0.453 57.057362 0.274 61.010513 3.252 62.018364 2.632 62.989777 6.732 64.014069 0.463 64.985588 0.519 69.010101 0.433 78.013237 10.894 79.021088 8.528 80.009041 0.727 80.024704 0.284 81.01683 0.894 89.059624 0.313 90.006325 0.978 91.054108 4.315 91.499802 0.844 99.011543 2.243 99.512123 0.443 100.000999 0.491 100.504654 6.107 101.005196 1.08 108.016418 98.586998 108.023827 0.831 108.029831 0.981 108.033447 0.774 108.517006 16.933001 109.018631 0.5 109.064774 6.445 109.51001 1.691 110.010834 0.318 117.021782 2.657 117.057869 0.314 117.522423 0.424 119.04921 3.218 119.524475 6.534 120.025299 1.227 121.064857 1.769 121.501686 1.185 122.001877 0.312 122.09671 0.276 122.995071 0.302 123.99144 2.147 124.492157 0.308 124.990204 0.489 125.490646 0.706 125.989929 1.36 126.488976 0.693 129.013321 0.634 130.002701 0.325 130.506485 50.602001 130.515152 0.811 131.007172 10.093 131.031601 0.341 132.080917 0.743 134.920135 0.288 134.956314 1.868 134.99498 0.686 135.068039 3.532 135.49939 0.337 137.01181 0.645 138.018265 24.237 138.519119 4.775 142.014648 2.652 142.51532 0.554 144.988113 1.088 145.985886 0.378 146.481689 0.478 148.978683 0.325 149.526337 1.266 149.712906 0.284 150.063202 0.681 150.068817 0.467 150.091568 100.0 150.114212 0.652 150.119766 0.753 150.951309 5.395 152.948212 0.374 152.967087 1.275 153.959579 0.397 154.947372 0.666 155.022324 0.473 155.95488 1.999 155.991821 0.337 157.952423 0.464 168.102448 0.836 168.962097 3.588 170.954361 0.447 171.960114 0.534 172.958359 0.671 178.946487 1.727 END IONS BEGIN IONS TITLE=CCMSLIB00010148427 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=MCE-DRUG NAME=dapsone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148427 SCANS=18703 46.995052 0.599 51.022972 1.345 52.018215 0.427 53.038616 40.292999 54.033875 2.771 55.017849 0.28 55.93441 1.118 56.049515 0.452 57.934807 8.398 60.986507 0.341 61.010586 1.247 62.018398 1.727 62.989899 1.641 63.022938 0.496 65.038528 77.767998 65.041496 0.691 65.044334 0.409 66.033783 0.676 66.046349 1.809 67.041679 0.319 68.049355 2.644 75.945328 0.743 79.021362 0.598 80.049446 87.852997 80.051598 1.046 82.065086 0.465 83.049522 0.409 85.064735 0.61 90.903206 1.028 92.0494 81.327003 92.052109 1.188 92.055794 0.896 92.05941 0.6 92.900276 8.214 92.903595 7.521 93.033463 1.725 93.057167 17.075001 102.91465 0.458 104.930321 0.693 108.04435 100.0 108.04776 1.167 108.051239 0.893 109.052254 0.496 110.051399 0.55 110.059975 17.563999 110.910789 0.266 111.044044 1.244 119.917442 1.686 120.055672 1.873 122.940933 0.647 134.941025 0.301 137.928009 5.564 138.935944 2.009 140.016846 0.443 145.978943 0.441 147.923813 0.329 149.715378 0.991 152.951523 4.05 155.891205 2.777 155.894196 2.329 156.011398 97.667 156.041275 0.753 156.946121 0.617 159.006317 0.756 161.002579 0.734 170.914215 3.446 170.917358 8.388 170.987061 0.407 173.523697 0.55 173.525772 0.657 173.90239 2.876 173.904999 0.62 186.928207 0.709 187.001404 0.942 188.927231 11.638 188.997543 0.973 206.93811 1.078 211.942993 0.599 249.069382 22.530001 249.099747 0.609 END IONS BEGIN IONS TITLE=CCMSLIB00010148428 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=MCE-DRUG NAME=dapsone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148428 SCANS=18704 53.038517 0.452 57.934669 1.485 61.010475 0.734 62.018333 1.768 65.038406 38.077 65.04229 0.708 65.044334 0.418 66.046249 0.937 68.049332 2.707 79.021362 0.612 80.049263 9.907 83.049522 0.419 85.064735 0.625 92.049316 53.069 92.055794 0.918 92.05941 0.615 92.903458 0.852 93.057129 17.483 108.044266 61.620998 108.051781 0.914 110.051399 0.563 110.059914 15.831 119.917595 0.597 120.055687 1.918 122.940964 0.663 137.928024 4.208 138.936172 0.995 140.016846 0.453 149.71434 1.015 152.951691 1.121 155.892151 2.222 156.011398 100.0 156.041275 0.771 156.946121 0.632 159.006317 0.774 161.002609 0.692 170.916946 8.588 173.525772 0.672 173.902756 2.944 186.928207 0.726 187.001404 0.964 188.927231 11.916 188.997543 0.996 206.93811 1.103 211.942993 0.614 249.069382 23.068001 249.099747 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010148429 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=MCE-DRUG NAME=dapsone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148429 SCANS=18705 53.038517 0.852 57.934669 2.798 61.010506 1.383 62.018356 3.331 65.038406 71.749001 65.04229 1.334 65.044334 0.789 66.046249 1.766 68.049324 2.231 80.049263 18.667999 83.049522 0.789 92.049278 100.0 92.055634 1.729 92.05941 1.158 92.903458 1.606 93.057106 32.943001 108.044228 98.369003 108.05175 1.239 110.051399 1.061 110.059898 29.830999 119.917595 1.124 120.055908 1.158 122.940964 1.249 137.928024 7.93 138.936172 1.876 140.016846 0.854 152.951675 1.08 155.892151 4.188 156.946121 1.191 159.006317 1.458 161.002609 1.304 170.91655 1.249 173.902756 5.548 188.927063 1.46 END IONS BEGIN IONS TITLE=CCMSLIB00010148430 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=MCE-DRUG NAME=dapsone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148430 SCANS=18706 61.010433 0.933 62.018288 1.397 65.038452 2.681 68.049263 4.394 92.049309 66.796997 92.055695 1.309 93.057114 13.18 108.044258 100.0 108.051796 1.484 110.059921 13.579 120.055634 3.112 152.951691 1.818 156.011429 98.873001 170.916779 13.938 188.927322 12.743 249.070084 4.501 END IONS BEGIN IONS TITLE=CCMSLIB00010148431 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=MCE-DRUG NAME=dapsone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148431 SCANS=18707 68.049492 1.286 79.021362 0.612 85.064735 0.625 92.049477 13.137 92.056168 0.61 93.057281 2.889 108.044357 27.645 110.060013 2.663 120.055641 0.784 149.71434 1.015 156.011383 100.0 156.041275 0.771 170.917252 5.666 173.525772 0.672 186.928207 0.726 187.001404 0.964 188.927185 11.916 188.997543 0.996 206.93811 1.103 211.942993 0.614 249.069305 23.068001 249.099747 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010148432 PEPMASS=276.061 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=MCE-DRUG NAME=Nifuroxazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 INCHI=InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ INCHIAUX=YCWSUKQGVSGXJO-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148432 SCANS=18708 53.002239 0.39 54.010025 0.168 54.033825 0.165 55.017933 0.173 55.054211 0.223 61.010475 0.382 63.022957 0.109 65.035393 0.101 65.038559 72.514 65.040688 0.631 69.044617 0.566 71.012779 0.105 72.936897 0.286 75.022926 0.125 79.01783 0.115 79.021027 0.528 81.033516 0.101 81.044647 0.228 90.947357 0.258 92.049408 0.106 93.033485 3.642 97.028366 0.218 110.047554 0.103 111.044029 16.42 111.047455 0.14 120.044411 1.506 121.007706 0.264 121.020264 0.123 121.023224 0.346 121.028381 100.0 121.03318 0.973 121.037209 1.041 121.039444 11.465 121.043564 0.593 121.048668 0.432 133.948334 0.343 135.944321 0.256 139.037613 0.562 149.715317 0.317 151.958862 0.315 156.040283 0.683 173.521805 0.228 173.527908 0.208 195.949066 0.305 276.062103 3.244 END IONS BEGIN IONS TITLE=CCMSLIB00010148433 PEPMASS=276.061 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=MCE-DRUG NAME=Nifuroxazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 INCHI=InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ INCHIAUX=YCWSUKQGVSGXJO-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148433 SCANS=18709 61.010475 0.772 65.038399 10.844 69.044456 0.468 72.936897 0.578 79.021027 1.068 90.947357 0.521 93.033333 1.424 111.043915 14.086 120.044235 1.24 121.007706 0.534 121.028191 100.0 121.037209 2.104 121.039093 13.074 121.043564 1.199 121.048668 0.874 133.948334 0.694 135.944321 0.517 151.958862 0.638 156.040207 1.381 173.521805 0.461 173.527908 0.421 195.949066 0.616 276.062103 6.559 END IONS BEGIN IONS TITLE=CCMSLIB00010148434 PEPMASS=276.061 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=MCE-DRUG NAME=Nifuroxazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 INCHI=InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ INCHIAUX=YCWSUKQGVSGXJO-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148434 SCANS=18710 61.010475 1.16 65.038399 16.302999 69.044456 0.704 72.936897 0.868 79.021103 1.07 90.947357 0.784 93.033333 2.14 111.043907 21.177999 120.044289 0.815 121.028275 100.0 121.039223 19.656 121.049042 1.234 173.527908 0.633 END IONS BEGIN IONS TITLE=CCMSLIB00010148435 PEPMASS=276.061 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=MCE-DRUG NAME=Nifuroxazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 INCHI=InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ INCHIAUX=YCWSUKQGVSGXJO-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148435 SCANS=18711 79.021019 0.948 111.044014 0.622 120.044312 1.24 121.007706 0.534 121.028275 100.0 121.037209 2.104 121.043457 0.638 121.048767 0.874 133.948334 0.694 135.944321 0.517 151.958984 0.604 156.040527 1.381 173.522415 0.456 276.064575 0.438 END IONS BEGIN IONS TITLE=CCMSLIB00010148436 PEPMASS=276.061 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=MCE-DRUG NAME=Nifuroxazide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 INCHI=InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ INCHIAUX=YCWSUKQGVSGXJO-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148436 SCANS=18712 79.020981 1.249 120.044098 1.1 121.02803 100.0 121.037842 1.594 121.043617 1.403 121.048203 0.986 151.958755 0.746 156.03981 1.31 173.521194 0.539 195.949066 0.72 276.061951 7.669 END IONS BEGIN IONS TITLE=CCMSLIB00010148437 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148437 SCANS=18713 57.033447 13.416 114.04641 2.106 115.054184 1.882 128.049469 2.741 132.056976 0.668 140.049515 4.656 141.057312 2.533 143.073044 0.921 146.060074 1.432 149.704437 0.88 149.713455 2.237 149.715683 4.115 149.718643 1.715 149.726746 1.138 150.046478 1.686 151.054245 1.837 152.049591 0.833 152.062042 1.863 154.06517 0.822 161.038681 0.663 163.054337 2.226 164.062241 1.223 165.069946 2.603 166.065155 1.974 167.060287 0.661 167.073074 5.272 168.068314 21.601 168.080872 0.977 169.064926 2.897 169.076126 3.682 170.060318 0.846 173.521622 1.143 173.523773 2.278 173.526367 1.131 173.528564 1.744 174.046585 0.932 176.062195 2.772 177.057465 2.53 177.069916 0.647 178.065308 4.77 178.077759 1.028 179.060516 1.322 179.073105 3.6 180.068512 0.704 180.080917 5.944 181.076126 8.25 182.084122 1.434 183.091827 0.915 187.054489 1.031 188.049606 2.94 189.057434 2.643 189.070145 1.088 190.065262 9.639 191.073029 10.482 192.068268 3.225 192.080811 6.658 193.076157 2.106 193.088715 2.004 194.083878 2.204 194.096649 4.017 195.091797 0.841 196.075745 0.935 201.057373 1.102 202.065231 1.101 203.060593 1.443 203.073166 2.152 204.068375 1.048 204.081009 18.375 205.076233 29.122999 205.088806 3.907 206.084015 17.674999 206.096634 26.1 207.091812 1.843 207.104523 0.977 209.071152 1.42 212.049683 0.919 213.057693 1.207 213.070023 0.719 214.052841 1.142 214.065414 3.473 215.060654 3.03 215.073181 2.171 216.068466 7.387 216.08107 3.157 217.076279 7.686 217.08876 3.058 218.084076 47.063999 218.096664 1.489 219.0867 1.556 219.091888 92.721001 219.104141 0.82 220.099716 46.476002 221.071136 1.001 221.107559 41.671001 222.079147 1.409 227.073135 1.149 228.067734 0.748 228.080963 1.35 229.076233 5.283 229.088913 1.137 230.084015 1.525 230.096649 2.457 231.09198 8.936 232.099808 1.472 232.112244 1.288 233.070816 0.702 233.107697 2.181 234.078918 1.84 234.116043 1.373 234.128082 0.965 235.087051 4.36 242.08403 1.897 243.091888 1.39 244.100235 1.427 245.107513 1.502 246.079086 12.686 247.086807 12.869 247.122971 2.581 248.094604 62.605999 249.073181 1.412 249.102402 91.883003 249.134796 2.022 249.13858 7.289 250.073792 4.173 255.09169 1.076 256.100067 0.843 257.107269 1.45 259.123138 4.481 260.107147 0.735 261.10257 2.237 261.138519 1.443 262.110596 1.82 263.081787 1.307 274.073456 1.692 275.083801 1.469 275.11853 2.363 276.089417 0.834 277.134064 9.682 287.118927 1.28 289.097229 0.693 291.113617 1.273 292.083923 1.772 303.113708 2.415 305.103271 0.678 305.107452 0.673 305.118011 0.764 305.128693 100.0 320.079437 3.513 349.118347 93.471001 END IONS BEGIN IONS TITLE=CCMSLIB00010148438 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148438 SCANS=18714 57.033394 14.353 149.716492 2.395 166.064651 1.368 168.068405 22.728001 169.076263 3.939 173.523895 2.438 173.528564 1.866 181.076141 8.826 182.084137 1.534 194.098434 1.519 204.081253 5.266 205.076126 7.474 206.082321 3.689 206.097015 5.711 207.09169 1.972 218.084763 2.961 219.092133 32.153999 220.099838 36.244999 221.107773 19.827999 231.0923 2.536 232.112366 1.378 233.108246 1.545 234.117096 1.469 235.087051 4.664 244.101028 1.527 246.079086 13.573 247.087036 9.077 248.094772 27.649 249.073181 1.511 249.1026 29.900999 249.134796 2.163 249.13739 2.26 259.12326 4.794 261.103088 1.52 261.138306 1.544 262.110779 1.947 263.081787 1.399 274.073456 1.81 275.083801 1.572 275.11853 2.528 277.134125 10.358 287.11972 1.37 291.113617 1.362 292.083923 1.895 303.113708 2.584 305.128754 64.167999 320.079437 3.759 349.118347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148439 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148439 SCANS=18715 57.033321 39.599998 166.064651 3.773 168.068436 62.708 169.076294 10.868 181.076141 24.351 182.084137 4.233 194.098434 4.19 204.081253 14.528 205.076126 20.621 206.082321 10.177 206.097397 15.756 207.09169 5.44 218.084763 8.169 219.092209 88.713997 220.09993 100.0 221.10788 54.706001 231.0923 6.997 232.112366 3.802 233.108246 4.261 234.117096 4.052 235.087021 12.869 244.101028 4.212 246.079254 37.446999 247.087036 25.042999 248.09494 76.281998 249.102798 67.575996 249.13739 6.235 259.123901 8.86 261.103088 4.192 262.110779 5.373 263.081787 3.859 275.083893 4.337 275.118835 6.598 277.13501 12.443 287.11972 3.779 291.113617 3.758 305.129578 27.489 END IONS BEGIN IONS TITLE=CCMSLIB00010148440 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148440 SCANS=18716 149.716492 2.395 173.523865 2.394 173.528564 1.866 305.128448 16.101999 349.118317 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148441 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148441 SCANS=18717 57.033489 16.129 168.068314 16.191999 169.076202 4.102 173.523926 3.799 181.076141 8.326 206.096069 3.589 219.091339 4.995 220.099686 34.723999 221.10759 16.274 235.087143 2.399 246.078781 12.065 247.087021 4.844 248.094604 41.41 249.073181 2.354 249.102432 46.598999 249.134796 3.371 259.122833 7.472 261.138306 2.406 274.073456 2.821 275.083679 2.33 275.118256 3.94 277.133728 16.143 292.083923 2.954 303.113708 4.027 305.128693 100.0 320.079437 5.858 349.119019 8.757 END IONS BEGIN IONS TITLE=CCMSLIB00010148442 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148442 SCANS=18718 57.033321 39.599998 166.064651 3.773 168.06839 62.708 169.076294 10.868 181.076141 24.351 182.084137 4.233 194.098434 4.19 204.081253 14.528 205.076126 20.621 206.082321 10.177 206.097397 15.756 207.09169 5.44 218.084763 8.169 219.092194 88.713997 220.099915 100.0 221.10788 54.706001 231.0923 6.997 232.112366 3.802 233.108246 4.261 234.117096 4.052 235.087021 12.869 244.101028 4.212 246.079254 37.446999 247.087036 25.042999 248.094955 76.281998 249.102798 67.575996 249.13739 6.235 259.123901 8.86 261.103088 4.192 262.110779 5.373 263.081787 3.859 275.083893 4.337 275.118835 6.598 277.13501 12.443 287.11972 3.779 291.113617 3.758 305.129578 27.489 END IONS BEGIN IONS TITLE=CCMSLIB00010148443 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148443 SCANS=18719 173.523865 2.394 305.128448 16.101999 349.118134 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148444 PEPMASS=349.118 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=MCE-DRUG NAME=camptothecin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=VSJKWCGYPAHWDS-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148444 SCANS=18720 57.033489 16.129 168.068314 16.191999 169.076202 4.102 173.524597 3.799 181.076141 8.326 206.096069 3.589 219.091339 4.995 220.09967 34.723999 221.10759 16.274 235.087143 2.399 246.078781 12.065 247.087021 4.844 248.094604 41.41 249.073181 2.354 249.102402 46.598999 249.134796 3.371 259.122833 7.472 261.138306 2.406 274.073456 2.821 275.083679 2.33 275.118256 3.94 277.133728 16.143 292.083923 2.954 303.113708 4.027 305.128632 100.0 320.079437 5.858 349.119019 8.757 END IONS BEGIN IONS TITLE=CCMSLIB00010148445 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148445 SCANS=18721 42.033901 0.691 44.049549 5.528 51.022984 0.273 53.038628 0.407 55.017891 0.257 55.041702 0.242 55.786251 0.221 56.049507 0.969 58.065155 1.073 63.022949 0.206 65.038582 0.532 66.04641 0.287 67.041618 0.622 67.054214 0.885 68.049438 0.314 68.997063 0.433 70.065117 1.366 75.022934 0.724 77.038559 0.903 78.033806 0.174 78.046387 0.652 79.017807 0.758 79.041641 0.358 79.054199 1.033 80.049454 1.51 81.069885 0.202 82.065109 0.905 83.029114 0.668 90.03373 0.223 91.054207 0.687 92.025658 0.329 92.049431 0.232 93.013512 1.014 93.057289 2.086 93.069809 0.197 94.041306 0.508 94.065117 4.106 95.029213 0.206 95.049133 1.767 96.044411 0.224 96.080757 0.16 99.010353 0.792 100.018166 12.281 103.05423 0.277 104.049469 1.917 105.033447 0.431 105.0448 0.247 105.057297 3.631 105.069855 0.283 106.065102 1.56 107.012756 1.198 107.049126 0.237 107.072937 0.913 108.024391 2.495 108.044365 0.946 108.056953 0.616 108.080765 1.829 108.08297 0.161 109.052208 0.203 109.064789 1.02 109.088661 0.259 110.040054 1.017 110.06002 0.248 111.067863 0.18 113.039688 1.687 117.057289 0.524 118.028755 1.115 118.065109 0.474 119.072937 0.243 120.024399 1.742 120.044357 0.718 120.080788 0.435 121.032288 0.228 121.052216 0.976 121.06472 0.567 122.027466 0.288 122.036201 1.566 122.040024 3.024 122.060036 9.576 122.062759 0.186 123.035301 1.106 123.044029 0.582 123.067879 0.438 124.051849 0.293 124.075699 1.015 125.059723 0.771 125.083443 0.274 132.044403 1.035 133.052231 1.385 134.027496 0.936 134.060059 2.023 134.09642 0.183 135.06781 0.238 136.039352 0.227 136.075714 4.124 137.05098 1.265 137.059753 0.351 137.083557 5.478 138.034988 1.779 138.067551 3.409 138.0914 0.533 139.075394 0.629 140.070709 0.192 146.06012 0.374 147.035309 17.358999 147.067902 1.485 148.030563 6.586 148.039307 1.353 148.075714 6.454 149.038361 0.988 149.047165 0.769 149.05098 4.892 149.083572 1.078 149.715744 0.707 149.717682 0.271 150.055008 2.066 150.091293 0.504 151.030136 0.173 151.062759 0.581 151.075424 0.423 152.038101 0.207 152.070602 0.476 153.078445 0.444 153.091034 0.309 154.086304 0.383 155.070251 0.447 160.030518 0.394 160.075699 0.329 162.022522 1.576 162.055023 0.382 162.091507 0.2 163.062851 1.181 163.086639 0.223 163.099274 0.28 164.061844 0.221 164.066467 0.16 164.070694 8.23 165.045975 11.301 165.078552 13.002 165.082764 0.173 165.091217 0.295 166.086411 4.991 173.52002 0.517 173.523605 0.614 173.526077 0.503 173.527664 0.489 175.099396 0.651 176.070801 1.278 177.033432 1.922 177.046005 1.114 177.078629 0.63 178.086441 2.988 179.094223 0.597 180.092712 0.317 180.102051 53.529999 180.111374 0.256 188.025574 0.704 190.086426 0.589 191.094345 1.791 192.056824 0.761 192.102127 0.334 194.10498 0.226 195.056595 1.694 205.028488 0.333 206.117859 2.655 208.12085 0.286 211.05159 0.895 220.039383 0.196 220.051941 30.365999 221.128799 1.657 223.127655 0.401 223.131363 0.725 223.134521 0.64 223.13945 1.426 223.144379 100.0 223.15477 0.319 223.157272 0.567 442.188293 0.46 END IONS BEGIN IONS TITLE=CCMSLIB00010148446 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148446 SCANS=18722 44.049572 1.306 122.040016 1.492 147.035385 3.63 149.051025 6.837 149.716553 2.029 165.046051 21.976999 165.078644 5.391 173.52002 1.646 173.527664 1.557 177.046021 1.778 178.086472 3.858 179.094223 1.901 180.102127 23.061001 191.094986 1.242 195.056625 5.394 206.117874 2.17 211.051605 2.85 220.052048 38.617001 223.144333 100.0 442.188293 1.464 END IONS BEGIN IONS TITLE=CCMSLIB00010148447 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148447 SCANS=18723 44.049572 3.907 122.040016 4.465 147.035385 10.859 149.051025 20.452999 165.046051 65.746002 165.078644 16.128 173.51915 4.925 177.046021 5.32 178.086472 11.542 179.094223 5.686 180.102127 68.988998 191.094986 3.716 195.056625 16.138 206.117874 6.493 211.051605 8.527 220.052109 100.0 223.144394 47.826 END IONS BEGIN IONS TITLE=CCMSLIB00010148448 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148448 SCANS=18724 173.527664 1.557 220.052017 23.787001 223.144302 100.0 442.188293 1.464 END IONS BEGIN IONS TITLE=CCMSLIB00010148449 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148449 SCANS=18725 149.716553 2.161 173.517319 1.627 173.520889 1.736 220.052017 41.119999 223.144363 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148450 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148450 SCANS=18726 44.049515 3.907 122.039871 4.465 147.035324 10.859 149.05101 20.452999 165.046051 65.746002 165.078613 16.128 177.046158 5.32 178.086365 11.542 179.094162 5.041 180.102097 68.988998 191.094986 3.716 195.056717 16.138 206.117874 6.493 211.051636 8.527 220.052094 100.0 223.144363 47.826 END IONS BEGIN IONS TITLE=CCMSLIB00010148451 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148451 SCANS=18727 173.527664 1.538 220.052002 23.787001 223.144287 100.0 442.188293 1.464 END IONS BEGIN IONS TITLE=CCMSLIB00010148452 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Supinoxin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(ccc(F)c4)nc3OC)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148452 SCANS=18728 173.517319 1.627 220.052048 41.119999 223.144409 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148453 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148453 SCANS=18729 132.068176 12.855 149.704193 4.375 149.711502 6.577 149.714874 27.374001 149.71759 19.933001 149.7267 4.873 157.075836 10.805 160.06311 13.874 161.071259 6.603 162.078766 3.499 173.515549 6.05 173.52124 5.262 173.523849 12.585 173.527451 11.155 173.532349 8.992 175.086731 13.437 190.073822 7.394 191.081528 25.051001 205.097229 55.368 250.109146 43.801998 252.124634 10.812 366.147095 16.735001 395.162628 7.305 396.157471 6.549 424.189392 27.403999 510.224426 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148454 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148454 SCANS=18730 157.075836 10.805 161.071259 6.603 173.515549 6.05 173.523209 12.001 173.528061 11.155 173.532349 8.992 191.081528 25.051001 205.096954 17.672001 250.109146 43.801998 252.124634 10.812 366.147095 16.735001 395.162628 7.305 396.157471 6.549 424.189392 27.403999 510.224518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148455 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148455 SCANS=18731 157.075836 24.667999 161.071259 15.075 173.515549 13.811 173.532349 20.528 191.081528 57.191002 205.097092 14.89 250.109146 100.0 252.124634 24.683001 366.147095 38.206001 395.162628 16.677 396.157471 14.952 424.189392 62.563 END IONS BEGIN IONS TITLE=CCMSLIB00010148456 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148456 SCANS=18732 173.521179 13.905 173.523682 14.186 205.096893 21.643 510.224518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148457 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148457 SCANS=18733 173.522751 12.001 173.528061 11.155 510.224548 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148458 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148458 SCANS=18734 157.075836 24.667999 161.071091 15.075 173.531891 20.528 191.081619 57.191002 205.097092 14.89 250.109085 100.0 252.124634 24.683001 366.147095 38.206001 395.162628 16.677 396.157471 14.952 424.189301 62.563 END IONS BEGIN IONS TITLE=CCMSLIB00010148459 PEPMASS=555.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lazertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1 INCHI=InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34) INCHIAUX=RRMJMHOQSALEJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148459 SCANS=18735 173.523682 14.186 205.096893 21.643 510.223907 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148461 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148461 SCANS=18737 41.768246 0.132 57.516388 0.137 57.519058 0.239 60.986477 0.117 61.010708 0.062 63.022964 0.076 65.038643 0.616 72.937172 0.071 77.038567 0.082 78.033905 0.128 78.99704 0.234 79.021156 0.097 79.041733 0.079 80.049583 0.103 89.03862 0.257 90.046455 0.123 91.054306 3.289 92.0495 0.405 93.057388 0.416 94.065216 0.166 95.049194 0.123 96.044456 0.223 97.007553 0.141 98.99971 0.095 102.046417 0.112 104.049629 0.13 105.057388 0.12 106.991905 0.16 110.060165 1.103 113.038643 0.244 114.046478 0.191 115.054276 1.197 116.049545 0.283 116.062172 0.298 117.057396 4.276 118.055305 0.116 118.065231 9.794 118.070091 0.068 119.073082 1.685 123.005531 0.087 125.015366 8.617 125.020699 0.077 126.046478 0.131 127.04171 0.061 127.05439 0.07 128.04953 0.343 128.062149 0.063 132.057037 0.162 134.060074 0.099 137.01535 0.196 137.038742 0.071 138.046524 0.087 139.000427 0.225 139.054306 8.838 139.056686 0.13 140.049561 4.271 140.062119 2.257 141.057404 0.228 141.069946 0.093 145.064987 0.12 146.060043 0.079 149.706223 0.105 149.712387 0.112 149.714798 0.25 149.718155 0.174 149.72139 0.138 149.730026 0.092 150.046539 0.128 151.054428 0.057 152.049591 0.1 152.062149 0.816 153.057373 0.057 155.06041 0.056 157.01123 0.286 159.006912 0.19 162.046127 0.06 163.054367 0.278 164.049652 0.248 164.062164 0.112 165.057526 0.24 165.070084 0.288 166.058746 0.081 166.065308 16.127001 166.995422 0.526 167.040436 0.245 167.059982 0.118 167.062241 0.131 167.064743 0.316 167.07312 71.022003 167.076538 0.345 167.081512 0.474 167.084244 0.229 167.086121 0.056 167.088608 0.099 167.106979 0.23 168.991318 0.155 169.065048 0.312 173.51828 0.107 173.523529 0.175 173.52597 0.136 176.062424 0.09 177.057632 0.114 178.065445 0.178 179.073181 0.26 180.0811 4.338 184.075851 0.197 185.006149 0.128 187.002029 0.088 189.057449 0.125 190.065338 0.298 191.073151 0.92 192.080948 0.423 193.088898 0.998 194.076248 0.114 194.096695 4.586 194.990448 0.374 195.104553 1.15 196.986603 0.219 200.026382 0.175 201.034225 10.072 202.042068 11.148 202.052933 0.062 214.042343 0.312 215.050034 0.059 228.057877 0.702 229.065948 0.234 230.004471 0.179 230.020096 0.564 230.030746 0.568 230.044479 0.089 230.048325 0.108 230.051926 0.056 230.055939 0.275 230.059982 0.581 230.062576 0.638 230.073502 100.0 230.084259 0.342 230.086975 0.79 230.090805 0.194 230.094559 0.165 230.101685 0.078 230.105743 0.064 230.113358 0.057 230.116837 0.24 230.128052 0.502 230.142654 0.189 275.131927 6.857 END IONS BEGIN IONS TITLE=CCMSLIB00010148462 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148462 SCANS=18738 57.516388 0.185 57.51981 0.228 79.021156 0.131 91.054352 1.565 97.007416 0.157 110.060257 0.633 117.057465 1.771 118.055305 0.156 118.065308 5.282 119.073181 0.805 125.015442 5.195 157.01181 0.144 166.06604 0.217 167.040436 0.331 167.073303 47.049999 167.106979 0.311 173.51828 0.145 173.524063 0.157 173.526474 0.183 180.081284 4.105 192.080978 0.204 193.089249 0.588 194.076248 0.153 194.096893 3.572 194.990479 0.399 195.104828 0.98 196.98671 0.295 201.03447 7.118 202.042267 6.277 214.04274 0.234 228.058014 0.55 229.066269 0.156 230.004471 0.242 230.020096 0.762 230.030746 0.767 230.073669 100.0 230.116837 0.325 230.128052 0.678 230.142654 0.255 275.131927 9.26 END IONS BEGIN IONS TITLE=CCMSLIB00010148463 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148463 SCANS=18739 79.021156 0.278 91.054352 3.327 97.007416 0.334 110.060257 1.345 117.057465 3.764 118.055305 0.332 118.065308 11.226 119.073181 1.71 125.015442 11.041 157.01181 0.307 166.06604 0.462 167.040436 0.703 167.073303 100.0 167.106979 0.661 173.524063 0.333 180.081284 8.724 192.080978 0.433 193.089249 1.249 194.076248 0.326 194.096893 7.592 195.104828 2.084 201.03447 15.129 202.042267 13.342 214.04274 0.497 228.058014 1.169 229.066269 0.332 230.020142 0.408 230.073761 52.52 END IONS BEGIN IONS TITLE=CCMSLIB00010148464 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148464 SCANS=18740 57.516388 0.176 57.519688 0.19 173.51828 0.17 194.99057 0.468 196.986862 0.344 230.004562 0.229 230.020065 0.766 230.030624 0.714 230.073593 100.0 230.116669 0.381 230.127975 0.662 230.142685 0.256 275.131866 10.855 END IONS BEGIN IONS TITLE=CCMSLIB00010148465 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148465 SCANS=18741 57.516388 0.185 57.519897 0.228 173.526474 0.183 194.990356 0.306 196.986572 0.295 230.00441 0.242 230.020126 0.762 230.030853 0.767 230.0737 100.0 230.11702 0.303 230.128113 0.678 230.142639 0.255 275.13208 2.766 END IONS BEGIN IONS TITLE=CCMSLIB00010148466 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148466 SCANS=18742 79.021156 0.278 91.054382 3.327 110.060257 1.345 117.057487 3.764 118.055305 0.332 118.065353 11.226 119.073181 1.71 125.01548 11.041 157.01181 0.307 166.06604 0.462 167.040436 0.703 167.073334 100.0 167.106979 0.661 173.524063 0.333 180.081329 8.724 192.080978 0.433 193.089249 1.249 194.076248 0.326 194.096909 7.592 195.104828 2.084 201.034515 15.129 202.042313 13.342 214.04274 0.497 228.058014 1.169 229.066269 0.332 230.020142 0.408 230.073776 52.52 END IONS BEGIN IONS TITLE=CCMSLIB00010148467 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148467 SCANS=18743 57.516388 0.176 57.519688 0.19 173.51828 0.17 194.990738 0.38 196.987305 0.344 230.004562 0.229 230.020065 0.766 230.030624 0.714 230.073639 100.0 230.116669 0.381 230.127975 0.662 230.142685 0.256 275.131927 10.855 END IONS BEGIN IONS TITLE=CCMSLIB00010148468 PEPMASS=275.131 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=MCE-DRUG NAME=DEXCHLORPHENIRAMINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 INCHIAUX=SOYKEARSMXGVTM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148468 SCANS=18744 57.516388 0.185 57.519897 0.228 194.990921 0.265 196.986542 0.261 230.00441 0.242 230.020126 0.762 230.030853 0.767 230.073746 100.0 230.11702 0.303 230.128113 0.678 230.142639 0.255 275.132111 2.766 END IONS BEGIN IONS TITLE=CCMSLIB00010148469 PEPMASS=431.219 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=MCE-DRUG NAME=A|A42-IN-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1 INCHI=InChI=1S/C24H26N6O2/c1-15-12-21(20-10-11-22(24(27-20)32-5)30-13-16(2)25-14-30)28-29-23(15)26-17(3)18-6-8-19(31-4)9-7-18/h6-14,17H,1-5H3,(H,26,29)/t17-/m0/s1 INCHIAUX=LUJVPGJMVNXPHO-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148469 SCANS=18745 51.023006 8.664 53.038635 2.42 56.049507 8.113 63.022968 0.92 64.030777 0.677 65.038628 2.481 67.054253 2.158 77.038589 8.486 78.046432 2.155 79.05423 26.892 80.049561 0.764 81.044693 2.124 82.052528 2.923 83.060326 7.951 89.038605 1.126 91.054253 31.292999 92.025696 1.724 92.049522 0.79 92.062065 2.905 94.041306 1.135 94.065094 6.383 95.049164 26.408001 95.060364 1.983 102.046432 1.228 103.05423 22.323999 104.049507 1.231 105.044762 3.355 105.069893 29.108 107.060432 1.646 107.085533 0.723 108.05706 0.898 110.071342 2.153 113.038696 0.72 114.033974 1.188 115.041656 1.292 116.049477 4.026 117.057327 1.421 119.049232 2.192 119.060417 2.017 120.056931 6.533 120.068237 2.288 121.076134 0.884 122.071175 2.416 123.055359 0.897 128.036896 2.043 128.049622 1.136 129.044724 0.841 130.065155 2.849 131.060394 1.305 132.044418 1.107 132.068237 0.75 133.076065 1.825 134.059998 0.946 135.080429 100.0 140.049622 1.104 141.044785 2.561 141.057343 0.749 142.052597 5.751 143.060425 8.139 145.063614 0.95 145.076035 1.329 146.071442 1.958 146.084015 0.788 147.079193 2.167 148.086975 1.33 149.08226 1.161 149.715927 4.483 149.718231 1.445 153.044556 1.065 155.060364 3.381 156.068146 2.541 157.039825 1.0 157.076065 5.414 158.060059 0.745 158.07132 0.913 159.055313 1.276 160.087112 7.848 161.070984 3.66 161.082214 1.233 168.055786 2.213 169.076187 2.121 170.071594 0.957 170.084045 1.1 171.055481 13.543 171.079285 1.604 171.091797 2.129 172.08725 0.74 173.517685 1.664 173.5224 2.96 173.525101 3.634 173.534576 1.421 174.066132 0.731 175.074158 1.59 175.098038 1.009 176.082123 16.263 178.040192 1.272 179.060593 1.156 181.076614 1.03 182.071472 4.382 183.079269 2.324 184.087097 1.99 185.071182 5.423 185.082413 1.18 186.09024 1.882 187.098038 2.328 188.082138 9.388 189.090271 2.37 193.063583 1.051 194.071503 1.124 195.06665 1.527 195.079498 0.898 196.050705 5.522 196.087036 2.21 197.071106 0.78 197.094849 1.775 198.066391 1.991 198.102737 2.541 199.086594 1.158 201.077377 0.949 206.071518 1.18 208.07457 0.983 208.087219 1.694 209.082428 10.223 210.066528 1.84 210.09021 3.691 210.102814 2.423 211.074234 1.05 211.098099 1.411 212.082214 3.183 213.090134 1.904 214.098007 28.302999 215.093201 2.162 223.098114 5.444 224.082169 3.795 224.105957 1.394 225.090027 1.09 225.113815 2.48 226.097977 23.145 227.105728 6.303 228.088211 0.99 228.10141 3.29 235.098267 1.311 237.077423 6.16 237.114594 1.836 238.085297 29.038 238.097778 2.843 239.093277 1.97 240.114014 7.038 240.124832 1.475 241.095566 1.413 241.122177 1.475 242.104095 1.189 251.093018 22.729 252.100891 35.935001 252.124603 1.472 252.128326 1.543 253.096252 0.963 253.108749 76.042 253.120514 0.804 254.10405 1.153 254.11647 1.255 254.12767 1.672 254.140228 0.79 255.111938 0.989 256.119629 0.996 265.108765 1.844 267.111389 0.997 267.124573 76.537003 268.119629 2.466 268.132385 34.669998 269.127533 1.862 269.151611 2.974 270.136261 2.9 281.115479 2.032 282.12381 6.162 296.138733 2.37 297.146698 58.943001 431.219299 76.642998 END IONS BEGIN IONS TITLE=CCMSLIB00010148470 PEPMASS=431.219 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=MCE-DRUG NAME=A|A42-IN-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1 INCHI=InChI=1S/C24H26N6O2/c1-15-12-21(20-10-11-22(24(27-20)32-5)30-13-16(2)25-14-30)28-29-23(15)26-17(3)18-6-8-19(31-4)9-7-18/h6-14,17H,1-5H3,(H,26,29)/t17-/m0/s1 INCHIAUX=LUJVPGJMVNXPHO-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148470 SCANS=18746 56.049366 2.069 79.054054 4.696 83.060211 10.375 94.065018 6.78 95.048973 2.218 103.054138 4.501 105.069801 20.216999 110.071327 2.809 120.056747 3.145 122.07093 2.14 135.080322 79.764999 147.079285 2.565 157.075806 2.67 160.087173 10.24 161.070847 3.564 171.055511 9.317 173.517685 2.171 173.522842 3.862 173.534576 1.854 175.074158 2.075 176.082169 20.256001 185.071243 3.71 188.082245 9.032 189.090363 3.092 213.09053 2.485 214.098068 36.929001 215.093353 2.82 225.113876 3.236 226.09819 30.198 227.106003 8.224 228.10141 4.292 237.115753 2.395 238.085663 21.697001 240.114929 9.183 241.095154 1.843 241.122818 1.924 252.101303 26.837999 252.128326 2.013 253.109146 54.181 267.124969 64.433998 268.132538 45.236 269.152527 2.639 270.136719 3.784 281.115509 2.651 282.124542 8.04 296.138733 3.092 297.146912 76.905998 431.219299 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148471 PEPMASS=431.219 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=MCE-DRUG NAME=A|A42-IN-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1 INCHI=InChI=1S/C24H26N6O2/c1-15-12-21(20-10-11-22(24(27-20)32-5)30-13-16(2)25-14-30)28-29-23(15)26-17(3)18-6-8-19(31-4)9-7-18/h6-14,17H,1-5H3,(H,26,29)/t17-/m0/s1 INCHIAUX=LUJVPGJMVNXPHO-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148471 SCANS=18747 56.049366 3.106 79.054054 7.049 83.060226 15.575 94.06501 10.178 95.048973 3.33 103.054138 6.757 105.069794 30.353001 110.071327 4.218 120.056747 4.721 122.07093 3.212 135.08046 100.0 147.079285 3.85 157.075806 4.008 160.087173 15.373 161.070847 5.35 171.055511 13.988 173.517685 3.26 173.534576 2.783 175.074158 3.115 176.082092 30.41 185.071243 5.57 188.082184 13.56 189.090469 4.643 213.09053 3.73 214.098068 55.441002 215.093353 4.234 225.113876 4.859 226.09816 45.335999 227.105881 12.347 228.10141 6.444 237.115753 3.596 238.085754 32.574001 240.11528 13.787 241.095154 2.767 241.122818 2.889 252.101273 40.292999 252.128326 3.022 253.109116 81.343002 267.124969 96.735001 268.131989 13.517 269.152527 3.962 270.136597 5.68 281.115509 3.98 282.124512 10.049 297.147247 31.486 END IONS BEGIN IONS TITLE=CCMSLIB00010148472 PEPMASS=431.219 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=MCE-DRUG NAME=A|A42-IN-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1 INCHI=InChI=1S/C24H26N6O2/c1-15-12-21(20-10-11-22(24(27-20)32-5)30-13-16(2)25-14-30)28-29-23(15)26-17(3)18-6-8-19(31-4)9-7-18/h6-14,17H,1-5H3,(H,26,29)/t17-/m0/s1 INCHIAUX=LUJVPGJMVNXPHO-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148472 SCANS=18748 135.079971 59.548 297.146057 17.618 431.219086 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148473 PEPMASS=431.219 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=MCE-DRUG NAME=A|A42-IN-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1 INCHI=InChI=1S/C24H26N6O2/c1-15-12-21(20-10-11-22(24(27-20)32-5)30-13-16(2)25-14-30)28-29-23(15)26-17(3)18-6-8-19(31-4)9-7-18/h6-14,17H,1-5H3,(H,26,29)/t17-/m0/s1 INCHIAUX=LUJVPGJMVNXPHO-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148473 SCANS=18749 83.060173 3.79 94.065041 3.557 105.069817 9.07 135.080475 100.0 160.087189 3.227 173.522842 4.842 176.082275 15.711 188.082336 7.864 189.09021 2.708 214.098053 31.462 226.098267 11.969 227.106491 2.708 238.085114 4.503 240.114151 5.224 252.101501 6.382 253.109192 52.942001 267.124969 64.227997 268.13266 56.712002 270.136932 3.253 282.124573 10.08 296.138733 3.876 297.147034 96.416 431.220551 21.65 END IONS BEGIN IONS TITLE=CCMSLIB00010148474 PEPMASS=243.109 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=MCE-DRUG NAME=25717-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1 INCHI=InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 INCHIAUX=XLFWDASMENKTKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148474 SCANS=18750 40.018196 0.294 41.026012 2.588 53.013409 0.09 54.033772 0.554 55.041702 0.085 56.045952 0.318 56.049393 97.291 56.054363 2.081 56.057697 0.412 56.061497 0.133 58.065075 0.205 59.04911 0.214 86.059944 100.0 86.065582 1.786 86.069458 1.732 86.072075 0.875 86.075691 0.433 86.079102 0.179 86.082947 0.125 173.526093 0.09 243.109848 0.869 END IONS BEGIN IONS TITLE=CCMSLIB00010148475 PEPMASS=243.109 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=MCE-DRUG NAME=25717-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1 INCHI=InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 INCHIAUX=XLFWDASMENKTKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148475 SCANS=18751 40.018196 0.302 41.026001 2.66 53.013409 0.093 54.033756 0.569 55.041702 0.087 56.049366 100.0 56.052616 1.915 56.054333 2.139 56.055832 0.945 56.057667 0.424 56.059544 0.238 58.065033 0.13 59.049137 0.103 86.059937 5.809 173.526093 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010148476 PEPMASS=243.109 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=MCE-DRUG NAME=25717-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1 INCHI=InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 INCHIAUX=XLFWDASMENKTKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148476 SCANS=18752 41.026062 0.193 54.03392 0.081 56.045952 0.318 56.049404 59.919998 56.052727 1.026 56.054401 1.347 56.055859 0.55 56.057693 0.274 56.059544 0.12 58.065079 0.187 59.049068 0.207 86.059937 100.0 86.065582 1.786 86.069458 1.732 86.071991 0.875 86.075714 0.433 86.079102 0.179 86.082878 0.124 243.109863 0.869 END IONS BEGIN IONS TITLE=CCMSLIB00010148477 PEPMASS=243.109 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=MCE-DRUG NAME=25717-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1 INCHI=InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 INCHIAUX=XLFWDASMENKTKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148477 SCANS=18753 41.026112 0.281 54.033745 0.158 56.049412 99.768997 56.052784 1.669 56.054375 1.842 56.055813 1.202 56.057747 0.406 56.061497 0.172 58.065094 0.267 59.049141 0.278 86.059959 100.0 86.065582 1.738 86.06945 1.382 86.072166 1.1 86.075668 0.398 86.083008 0.162 243.109665 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010148478 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148478 SCANS=18754 40.018307 0.21 41.026096 0.704 41.038673 0.4 42.033943 0.129 43.017952 0.219 43.029179 0.77 44.049549 0.184 51.023018 0.791 52.018261 0.85 53.002312 0.132 53.02607 0.985 53.038654 26.195999 54.010067 0.264 54.03389 28.822001 55.017941 0.227 55.041714 2.352 55.054333 0.171 56.049557 0.843 57.044796 0.378 63.022964 0.325 64.018204 0.186 65.036545 0.166 65.038597 100.0 65.041069 0.832 66.021278 1.264 66.033867 0.851 67.029106 0.971 68.049393 0.594 69.033485 5.606 69.044746 0.149 71.060455 0.123 74.01519 0.158 79.021156 0.317 79.029114 0.133 80.013107 1.613 80.049507 56.154999 80.051643 0.955 81.020943 1.41 81.044739 0.865 82.028763 1.356 83.036598 1.03 83.047867 5.375 90.033936 0.3 92.049492 99.405998 92.052139 1.226 92.055527 0.929 92.059921 0.601 92.062775 0.523 93.057259 0.383 94.040024 0.16 96.044403 0.129 96.055534 0.391 97.039696 1.122 98.047577 0.132 98.071335 1.336 108.036018 0.225 108.040131 0.31 108.044434 67.454002 108.048248 0.743 108.051292 0.582 109.02713 0.41 110.060081 9.201 111.042778 40.629002 111.046532 0.41 111.048683 0.144 120.055794 0.515 124.050537 0.751 125.058403 0.292 126.066254 77.499001 126.071777 0.622 126.075043 0.438 137.060272 0.3 149.712006 0.208 149.715775 0.427 149.718842 0.28 156.011536 64.235001 156.041153 0.419 157.063644 0.132 158.071106 0.295 172.074982 0.461 173.523605 0.287 173.529739 0.264 188.012772 3.605 200.069214 0.277 215.093491 3.178 281.071014 18.709 END IONS BEGIN IONS TITLE=CCMSLIB00010148479 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148479 SCANS=18755 65.038475 28.555 65.042465 0.409 68.049271 0.896 69.033371 1.962 79.021156 0.493 80.012978 0.517 80.049355 5.227 81.04464 0.389 92.0494 77.661003 92.055664 1.446 92.059921 0.936 92.062775 0.814 93.057228 0.597 96.055435 0.609 97.039719 0.458 98.071358 0.691 108.036018 0.351 108.044334 60.639 108.051735 0.906 110.060036 14.324 111.042732 6.647 120.055756 0.634 124.050453 1.17 125.05835 0.455 126.066208 48.076 126.075127 0.682 137.060272 0.466 149.715576 0.536 156.011536 100.0 156.041153 0.652 158.071106 0.46 172.074982 0.718 173.529739 0.411 188.012833 5.003 200.069214 0.431 215.093491 4.948 281.071014 29.125999 END IONS BEGIN IONS TITLE=CCMSLIB00010148480 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148480 SCANS=18756 65.038475 36.769001 65.042465 0.527 68.049294 1.154 69.033386 2.526 80.012978 0.666 80.049355 6.73 81.04464 0.501 92.049408 100.0 92.055649 1.862 92.059921 1.205 92.062775 1.049 93.057228 0.769 96.055435 0.784 97.039719 0.59 98.071358 0.89 108.044342 78.081001 108.051712 1.166 110.060028 18.444 111.042732 8.56 120.055748 0.723 124.050453 1.506 126.066216 34.839001 156.011642 2.557 158.071106 0.592 172.074982 0.925 173.529739 0.529 200.069214 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010148481 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148481 SCANS=18757 65.038422 0.837 68.049248 0.795 69.033325 0.502 79.021156 0.493 92.049347 33.278999 92.055702 0.648 108.044296 42.591 108.051773 0.676 110.060005 3.03 120.055763 0.634 125.05835 0.455 126.06617 48.076 126.075127 0.682 137.060272 0.466 156.011536 100.0 156.041229 0.652 188.012939 5.003 215.093658 4.948 281.071899 5.637 END IONS BEGIN IONS TITLE=CCMSLIB00010148482 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148482 SCANS=18758 92.049591 7.503 108.036018 0.466 108.044472 12.068 110.060333 0.649 126.066292 32.870998 149.715576 0.713 156.011536 100.0 156.041061 0.792 188.012711 5.641 215.093231 4.547 281.070831 38.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010148483 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148483 SCANS=18759 65.038475 36.769001 65.042465 0.527 68.049294 1.154 69.033386 2.526 80.012978 0.666 80.049355 6.73 81.04464 0.501 92.049408 100.0 92.055649 1.862 92.059921 1.205 92.062775 1.049 93.057228 0.769 96.055435 0.784 97.039719 0.59 98.071358 0.89 108.044342 78.081001 108.051712 1.166 110.060028 18.444 111.042732 8.56 120.055748 0.723 124.050453 1.506 126.066216 34.839001 156.011642 2.557 158.071106 0.592 172.074982 0.925 173.529739 0.529 200.069214 0.556 END IONS BEGIN IONS TITLE=CCMSLIB00010148484 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148484 SCANS=18760 65.038422 0.837 68.049248 0.795 69.033325 0.502 79.021156 0.493 92.049347 33.278999 92.055702 0.648 108.044296 42.591 108.051773 0.676 110.060005 3.03 120.055763 0.634 125.05835 0.455 126.06617 48.076 126.075127 0.682 137.060272 0.466 156.011536 100.0 156.041229 0.652 188.012939 5.003 215.093658 4.948 281.071899 5.637 END IONS BEGIN IONS TITLE=CCMSLIB00010148485 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=MCE-DRUG NAME=sulfamethoxypyridazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 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=3 SPECTRUMID=CCMSLIB00010148485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148485 SCANS=18761 92.049591 7.503 108.036018 0.466 108.044487 12.068 110.060333 0.649 126.066299 32.870998 156.011536 100.0 156.041061 0.792 188.012711 5.641 215.093231 4.547 281.070801 38.716999 END IONS BEGIN IONS TITLE=CCMSLIB00010148486 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148486 SCANS=18762 41.038677 0.862 42.033909 1.954 43.041737 1.203 43.054344 0.08 53.013527 0.061 53.038635 0.749 55.054272 22.725 55.05687 0.162 57.069805 0.138 58.060963 0.489 58.065102 100.0 58.06823 1.924 58.071861 0.821 58.075737 0.199 65.038673 0.044 83.085556 5.015 83.088524 0.06 84.08075 1.208 140.117676 0.491 140.122879 0.313 140.143372 89.740997 140.153168 1.685 140.163559 0.642 140.168854 0.684 140.176468 0.293 140.183411 0.16 140.190536 0.086 149.706619 0.062 149.713089 0.081 149.715576 0.106 149.718124 0.1 149.720749 0.086 149.728455 0.055 173.518112 0.097 173.524979 0.123 173.530945 0.085 210.066223 0.042 255.088516 0.098 394.224792 0.23 END IONS BEGIN IONS TITLE=CCMSLIB00010148487 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148487 SCANS=18763 41.03857 0.202 42.033806 0.678 43.041649 0.323 53.03841 0.119 55.054169 7.857 55.057217 0.181 57.069675 0.154 58.061211 0.545 58.06501 91.734001 58.068363 2.144 58.071777 0.915 58.075737 0.222 83.085426 2.081 84.080696 1.346 140.117676 0.547 140.122879 0.349 140.143356 100.0 140.153168 1.877 140.163559 0.715 140.168854 0.762 140.176468 0.327 140.183411 0.179 140.190536 0.096 173.518112 0.108 173.525742 0.112 173.530945 0.095 255.08876 0.109 394.224792 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148488 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148488 SCANS=18764 41.03857 0.22 42.033806 0.739 43.041649 0.352 53.03841 0.13 55.054146 8.565 55.057217 0.197 57.069675 0.168 58.061211 0.594 58.064999 100.0 58.068359 2.337 58.071789 0.998 58.075737 0.242 83.085388 2.268 84.080688 1.467 140.143509 1.841 173.530945 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010148489 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148489 SCANS=18765 55.054516 0.241 58.065014 15.886 58.068382 0.495 58.071716 0.13 83.085579 0.248 84.080711 0.266 140.117401 0.547 140.143295 100.0 140.153168 1.877 140.163467 0.715 140.168564 0.751 140.176605 0.327 140.183197 0.172 140.190536 0.096 173.517487 0.099 173.525742 0.112 255.08934 0.109 394.224792 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148490 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148490 SCANS=18766 55.054379 0.476 58.065052 31.895 58.068371 0.884 58.07177 0.368 83.085526 0.4 84.080696 0.476 140.117966 0.58 140.122879 0.403 140.143417 100.0 140.163696 0.593 140.169128 0.879 140.176285 0.304 140.183609 0.206 173.518677 0.124 255.088181 0.125 END IONS BEGIN IONS TITLE=CCMSLIB00010148491 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148491 SCANS=18767 41.03857 0.22 42.033806 0.739 43.041649 0.352 53.03841 0.13 55.05415 8.565 55.057217 0.197 55.058907 0.174 57.069675 0.168 58.061211 0.594 58.064999 100.0 58.068359 2.337 58.070118 2.041 58.071789 0.998 58.073738 0.363 58.075737 0.242 83.085388 2.268 84.080688 1.467 140.143509 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010148492 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148492 SCANS=18768 55.054516 0.241 58.065014 15.886 58.068382 0.495 58.07011 0.295 58.071716 0.13 83.085579 0.248 84.080711 0.266 140.117401 0.547 140.143295 100.0 140.153168 1.877 140.163467 0.715 140.168564 0.751 140.176605 0.327 140.183197 0.172 140.190536 0.096 173.517487 0.099 255.08934 0.109 394.224792 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148493 PEPMASS=394.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Branaplam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1 INCHI=InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24) INCHIAUX=STWTUEAWRAIWJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148493 SCANS=18769 55.054379 0.476 58.065052 31.895 58.068371 0.884 58.070114 0.512 58.07177 0.368 83.085526 0.4 84.080696 0.476 140.117966 0.58 140.122879 0.403 140.143417 100.0 140.163696 0.593 140.169128 0.879 140.176285 0.304 140.183609 0.206 173.518677 0.124 255.088181 0.125 END IONS BEGIN IONS TITLE=CCMSLIB00010148494 PEPMASS=378.175 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=MCE-DRUG NAME=Talarozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148494 SCANS=18770 41.038696 0.06 44.979431 0.294 51.02298 0.154 53.013248 0.113 53.038639 0.076 55.054276 1.181 57.05727 0.191 57.07 0.079 58.065128 0.116 58.995052 0.05 59.763981 0.159 59.766258 0.216 63.022945 0.132 65.038574 3.761 68.979332 0.517 69.98716 0.088 70.99501 0.069 74.015068 0.043 77.038582 1.012 77.283134 0.169 77.288261 0.145 78.033836 0.061 78.046379 0.343 79.05423 0.544 80.049477 1.085 82.994987 0.075 83.085609 0.137 87.022865 0.056 89.038559 0.343 90.033821 0.182 90.046387 0.323 91.05423 1.085 92.0495 0.444 93.057274 0.211 94.994995 0.076 95.049141 1.103 96.002823 0.21 96.044418 0.068 97.010681 0.075 98.015068 0.074 99.022903 0.049 103.054222 0.324 104.0495 1.215 104.061935 0.068 105.044739 0.421 105.057335 0.095 105.069901 0.391 106.065147 0.123 106.99501 0.078 108.002846 0.403 109.006691 0.081 109.010674 18.906 109.015053 0.172 113.038551 0.087 115.054253 0.863 116.049484 0.313 116.06205 0.108 117.057297 0.744 117.06987 0.562 118.065125 1.421 118.077858 0.05 119.072968 0.658 121.010689 0.103 122.00592 0.155 122.018501 0.12 123.013733 0.148 124.021568 6.739 128.049515 0.324 128.062103 0.053 129.05722 0.045 129.069946 0.149 130.065216 0.423 130.07782 0.083 131.060486 0.204 131.073044 0.156 131.085571 0.253 132.08078 2.066 133.088669 0.27 134.005951 1.308 134.01857 0.052 135.013748 0.434 136.021606 2.971 136.033813 0.084 139.05426 0.159 140.049545 0.328 140.062119 0.081 141.069916 0.29 142.06517 0.15 143.073029 0.045 144.068237 0.133 144.080856 0.189 145.065063 0.052 145.088531 0.053 146.018417 0.056 146.060089 0.102 146.096634 0.111 148.021683 0.261 149.016876 3.141 149.02948 0.203 149.704361 0.043 149.712616 0.085 149.716125 0.24 149.718109 0.091 149.720276 0.091 149.724503 0.087 149.72876 0.057 150.024689 0.308 150.037216 0.082 151.032425 0.175 151.054352 0.236 152.016541 0.457 152.049805 0.042 152.062088 1.056 153.057312 0.396 153.069901 0.269 154.065155 0.207 158.083847 0.139 160.021713 0.05 160.075653 0.074 161.016937 0.76 161.029449 0.042 162.037354 0.059 164.04953 0.082 166.065308 0.599 167.073105 5.804 168.080948 3.925 169.064941 0.399 170.018463 0.058 170.06015 0.056 171.026382 0.078 172.021729 0.173 173.029602 1.204 173.521317 0.126 173.524582 0.13 173.526474 0.059 173.528717 0.11 174.024826 0.197 174.037598 0.133 174.127975 0.142 175.032806 0.065 175.045212 0.086 177.057541 0.272 178.053055 0.069 178.065323 2.319 179.027603 0.411 179.060638 0.296 179.073135 5.022 179.077942 0.048 180.068863 0.044 180.080963 6.546 181.089142 0.093 183.026489 0.042 184.021667 0.098 184.034317 0.723 184.112381 0.044 185.029648 0.235 185.04216 0.273 186.037384 1.166 187.032654 0.254 190.065155 0.083 192.068344 0.157 192.08107 0.048 193.088684 0.134 195.026398 0.052 196.021713 0.456 196.075851 0.132 197.024033 0.04 197.029572 1.756 198.024902 0.046 198.03746 0.129 199.045212 0.202 200.040802 0.051 202.032501 0.058 204.080887 0.045 205.07637 0.592 206.084152 0.771 207.09201 0.174 209.029617 0.152 210.037506 3.167 211.032928 0.093 211.045334 2.288 212.005417 0.177 212.016464 0.104 212.034378 0.058 212.037643 0.151 212.041122 0.371 212.043671 0.275 212.048767 0.062 212.053116 50.882 212.062653 0.168 212.065079 0.303 212.06839 0.09 212.071869 0.067 212.101059 0.188 219.09201 0.916 220.099625 0.137 221.030045 0.051 221.107742 0.044 222.024948 0.242 222.037582 0.208 223.032791 0.142 223.045334 0.673 224.040665 3.347 224.053146 0.183 225.048416 1.407 225.061035 0.13 226.056473 0.684 226.068771 0.555 227.064133 0.914 233.10759 0.61 234.115372 0.079 236.052933 0.082 237.048462 1.389 238.05629 2.879 239.007278 0.566 239.018997 0.558 239.033279 0.071 239.03717 0.062 239.041519 0.133 239.045349 0.213 239.049515 0.688 239.05275 0.41 239.058487 0.316 239.063965 100.0 239.075272 0.554 239.078156 0.64 239.08226 0.265 239.08667 0.134 239.090225 0.129 239.1035 0.051 239.108551 0.338 239.121796 0.6 239.137756 0.217 239.153885 0.122 240.071503 0.343 240.084305 0.075 250.068649 0.065 251.064011 2.226 252.071747 1.078 253.06398 0.054 253.079666 9.884 253.095139 0.068 254.087524 0.104 263.064117 0.056 264.071838 0.117 265.079773 1.64 266.087494 0.213 267.078308 0.093 267.095306 14.519 267.108856 0.066 267.112244 0.081 267.117157 0.039 279.095581 0.588 280.103546 0.423 293.111084 0.143 306.081421 0.112 309.011047 0.088 309.033905 0.157 309.058167 0.579 309.075256 0.36 309.115356 0.051 309.121124 0.153 309.125305 0.098 309.142273 85.012001 309.158936 0.118 309.163177 0.146 309.209106 0.59 309.226257 0.678 309.250061 0.237 309.272827 0.13 310.145966 0.123 378.15863 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010148495 PEPMASS=378.175 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=MCE-DRUG NAME=Talarozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148495 SCANS=18771 55.054207 1.357 57.05727 0.22 58.065128 0.134 59.763981 0.183 59.767776 0.181 77.282707 0.194 77.288261 0.167 79.054108 0.158 80.049362 0.232 91.054131 0.283 92.049477 0.18 93.057083 0.136 103.054131 0.139 104.049431 0.454 105.069923 0.151 109.01062 1.594 115.054176 0.24 117.057259 0.238 117.069763 0.369 118.065063 0.821 124.021561 4.734 130.065399 0.143 131.085464 0.243 132.08078 2.376 133.088806 0.187 136.021622 2.98 136.033813 0.097 142.065353 0.094 144.080902 0.123 146.096756 0.098 148.021835 0.13 149.016907 1.781 149.724503 0.1 150.024658 0.111 151.032318 0.201 158.083817 0.16 161.01712 0.143 167.073135 0.726 168.081009 0.864 173.029922 0.106 173.520523 0.145 173.528717 0.126 174.038528 0.097 179.027679 0.436 179.073212 0.949 180.081161 0.777 181.089737 0.095 186.037186 0.123 197.029358 0.305 205.077255 0.105 206.084152 0.436 210.03746 0.1 211.045532 0.304 212.005417 0.203 212.016464 0.119 212.053268 29.700001 212.101059 0.216 219.092041 0.686 220.099045 0.1 223.045181 0.337 224.040848 1.751 225.048615 0.705 226.057022 0.786 227.06427 1.011 233.107727 0.628 237.048889 0.611 238.056381 2.294 239.007278 0.65 239.018829 0.641 239.064117 100.0 239.108551 0.389 239.121796 0.69 239.137756 0.25 239.153885 0.141 240.071075 0.394 251.064362 0.721 252.071732 1.239 253.079865 8.66 265.079834 1.477 266.087555 0.245 267.095703 9.827 279.095673 0.676 280.104218 0.21 293.111023 0.165 306.081421 0.128 309.011047 0.101 309.033905 0.181 309.058167 0.666 309.075256 0.414 309.142303 97.742996 309.209106 0.678 309.226257 0.779 309.250061 0.272 309.272827 0.149 310.145966 0.141 378.15863 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010148496 PEPMASS=378.175 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=MCE-DRUG NAME=Talarozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148496 SCANS=18772 55.054207 1.357 57.05727 0.22 58.065128 0.134 59.763863 0.183 59.767727 0.181 79.054108 0.158 80.049362 0.232 91.054131 0.283 92.049477 0.18 93.057083 0.136 103.054131 0.139 104.049431 0.454 105.069923 0.151 109.01062 1.594 115.054176 0.24 117.057259 0.238 117.069763 0.369 118.065063 0.821 124.021561 4.734 130.065399 0.143 131.085464 0.243 132.08078 2.376 133.088806 0.187 136.021622 2.98 136.033813 0.097 142.065353 0.094 144.080902 0.123 146.096756 0.098 148.021835 0.13 149.016907 1.781 150.024658 0.111 151.032318 0.201 158.083817 0.16 161.01712 0.143 167.073135 0.726 168.081009 0.864 173.029922 0.106 173.528381 0.126 174.038528 0.097 179.027679 0.436 179.073212 0.949 180.081161 0.777 181.089737 0.095 186.037186 0.123 197.029358 0.305 205.077255 0.105 206.084152 0.436 210.03746 0.1 211.045532 0.304 212.005417 0.203 212.016464 0.119 212.053268 29.700001 212.101059 0.216 219.092041 0.686 220.099045 0.1 223.045181 0.337 224.040848 1.751 225.048615 0.705 226.057022 0.786 227.064209 1.011 233.107727 0.628 237.048889 0.611 238.056381 2.294 239.007095 0.65 239.018829 0.641 239.064087 100.0 239.108551 0.389 239.121796 0.69 239.137543 0.25 239.153885 0.141 240.071075 0.394 251.064362 0.721 252.071732 1.239 253.079849 8.66 265.079834 1.477 266.087555 0.245 267.095764 9.827 279.095673 0.676 280.104309 0.21 293.111023 0.165 306.081421 0.128 309.143097 0.812 END IONS BEGIN IONS TITLE=CCMSLIB00010148497 PEPMASS=378.175 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=MCE-DRUG NAME=Talarozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148497 SCANS=18773 77.282646 0.199 77.288261 0.171 173.520523 0.148 239.007446 0.126 239.063889 23.476999 253.079453 0.549 267.095123 2.45 280.104126 0.157 309.032928 0.185 309.057861 0.681 309.07431 0.383 309.141937 100.0 309.20871 0.694 309.225891 0.797 309.250031 0.278 309.272827 0.153 310.145477 0.145 378.158295 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010148498 PEPMASS=378.175 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=MCE-DRUG NAME=Talarozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148498 SCANS=18774 59.764156 0.166 59.767857 0.151 77.282784 0.225 149.724503 0.136 173.529114 0.139 227.06456 0.323 239.007507 0.564 239.064255 76.288002 239.138168 0.184 253.080078 2.535 267.095825 9.686 309.011047 0.137 309.034943 0.238 309.058502 0.755 309.076111 0.563 309.142761 100.0 309.20993 0.435 309.226868 0.645 309.250153 0.211 310.146515 0.167 378.15918 0.22 END IONS BEGIN IONS TITLE=CCMSLIB00010148504 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148504 SCANS=18780 42.033821 2.49 43.041637 0.195 43.685345 0.962 43.687771 2.68 44.049438 1.672 51.02301 0.109 56.049408 2.941 58.065056 17.423 58.068291 0.486 62.018398 0.2 70.06501 17.549 70.069382 0.251 71.073051 0.254 72.080635 9.204 72.085609 0.236 78.033737 0.251 79.020943 0.244 79.05407 0.213 80.049408 0.115 82.065025 0.402 84.080711 1.346 85.075981 0.355 97.075958 4.296 98.298592 0.225 99.091537 2.372 103.041618 0.107 104.049347 2.959 105.044662 0.807 106.064972 3.669 107.060295 0.174 116.049431 0.419 117.044662 0.276 117.057434 0.228 118.065392 0.195 130.064651 0.212 131.060333 17.979 131.070007 0.24 132.024261 0.179 132.067963 0.606 132.080566 0.353 133.075958 6.201 134.039841 0.269 134.06012 0.326 134.071259 0.352 134.083542 0.392 135.055161 0.127 137.051147 0.377 138.034958 7.269 142.052597 0.107 142.06488 0.228 143.060394 0.972 144.055588 0.491 144.068253 0.388 145.039658 0.166 145.076004 0.192 146.071396 0.183 147.035263 0.102 149.698151 0.105 149.702164 0.173 149.704453 0.206 149.707123 0.111 149.710983 0.331 149.712891 0.275 149.715759 0.737 149.71846 0.502 149.722687 0.295 149.729599 0.183 149.734955 0.11 150.035049 0.468 155.060638 0.318 156.055496 0.25 157.063324 0.755 157.076172 1.311 158.071365 2.088 159.035233 0.528 159.055374 0.669 159.078918 1.0 159.091858 0.927 160.087082 0.133 161.070969 0.154 162.066086 0.141 163.030182 0.493 169.063477 0.677 170.058884 0.148 170.071442 8.693 170.088425 0.261 171.055313 0.895 171.079239 0.506 172.05069 0.699 172.087189 5.412 173.095398 0.181 173.514328 0.179 173.520889 0.303 173.523605 0.364 173.526138 0.276 173.527405 0.303 173.531662 0.221 174.102966 0.656 179.061722 2.127 184.087341 0.816 185.071243 0.97 186.046341 0.192 191.061676 0.718 196.074814 0.796 197.082855 0.551 198.066437 17.537001 198.099609 0.204 198.102539 0.167 200.082169 7.278 204.056992 2.714 206.071777 0.106 226.098038 0.612 230.073578 0.21 236.062103 0.219 243.066559 0.121 254.07251 0.536 260.069305 0.24 261.077271 1.491 262.077576 0.257 263.072937 0.436 264.092407 0.18 265.089508 0.182 266.097168 2.27 269.082916 0.33 271.061646 0.138 275.092377 0.235 279.102325 0.221 280.099976 0.936 280.112244 0.184 281.083801 1.806 287.093384 0.329 288.093414 0.291 289.089203 1.254 290.084381 0.593 291.105469 1.122 292.08725 0.235 293.085052 0.476 293.121094 0.252 294.092255 14.309 295.098907 2.519 296.096252 0.429 302.097992 0.19 303.10318 0.26 304.099396 0.116 305.109833 0.188 307.099548 6.801 308.095123 18.281 308.10611 0.287 309.112732 1.017 314.104462 1.602 316.101166 1.191 317.084167 0.329 318.116119 0.884 319.099823 1.522 320.104156 0.669 321.112457 0.88 322.110352 3.602 323.114655 0.656 333.103333 1.696 334.110504 28.625 335.118561 3.119 336.08786 0.219 336.126099 52.695999 336.219849 0.301 337.13092 0.388 346.110992 0.52 347.1185 0.66 348.125885 0.458 349.131744 0.453 350.141357 1.014 362.141449 6.285 378.156433 0.206 391.16861 0.554 393.029083 0.224 393.062469 0.653 393.08667 0.455 393.123657 0.233 393.183167 100.0 393.279236 0.558 393.303345 0.739 393.338257 0.273 394.18515 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010148505 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148505 SCANS=18781 42.033821 2.49 43.041637 0.195 43.685345 0.962 43.687771 2.68 44.049438 1.672 56.049408 2.941 58.065056 17.423 58.068291 0.486 62.018398 0.2 70.06501 17.549 70.069382 0.251 71.073051 0.254 72.080635 9.204 72.085609 0.236 79.020943 0.244 79.05407 0.213 82.065025 0.402 84.080711 1.346 85.075981 0.355 97.075958 4.296 98.298592 0.225 99.091537 2.372 104.049316 2.959 105.044662 0.282 106.064972 3.669 116.049477 0.304 117.057564 0.228 118.065392 0.195 130.064651 0.212 131.060349 17.979 131.070007 0.24 132.067963 0.606 132.080505 0.353 133.075943 6.201 134.039642 0.269 134.060196 0.326 134.071289 0.179 134.083542 0.392 137.051254 0.377 138.034973 7.269 142.06485 0.228 143.060608 0.379 144.068253 0.388 145.075989 0.183 146.07164 0.183 149.702164 0.173 149.715363 0.737 150.035263 0.468 155.060638 0.318 156.055496 0.25 157.063248 0.755 157.076233 1.311 158.071396 2.088 159.055374 0.669 159.078918 1.0 159.091934 0.927 163.030182 0.493 170.071457 8.693 170.088425 0.261 171.055267 0.406 171.079239 0.506 172.050903 0.699 172.087189 5.412 173.095398 0.181 173.514328 0.179 173.520493 0.303 173.528397 0.303 173.531662 0.221 174.102966 0.656 179.061722 2.127 184.087433 0.816 185.071304 0.97 191.061829 0.718 196.07486 0.796 197.082855 0.551 198.066452 17.537001 198.099609 0.204 200.082169 7.278 204.057312 2.714 226.098129 0.612 230.073578 0.21 261.077911 0.352 264.092407 0.18 265.090302 0.182 266.097168 2.27 269.083527 0.33 275.092377 0.235 279.102325 0.221 280.100922 0.936 281.08429 1.806 287.09375 0.329 288.093414 0.291 289.089508 1.254 290.085175 0.593 291.105469 1.122 292.08725 0.235 293.085052 0.476 293.121094 0.252 294.092255 14.309 295.098907 2.519 296.096252 0.429 302.097992 0.19 303.10318 0.26 305.109833 0.188 307.099854 6.801 308.09552 18.281 309.112732 1.017 314.104736 1.602 316.101379 1.191 317.084167 0.329 318.116119 0.884 319.099823 1.522 320.104156 0.669 321.112183 0.88 322.110352 3.602 323.114655 0.656 333.103455 1.696 334.110504 28.625 335.118561 3.119 336.08786 0.219 336.126099 52.695999 336.219849 0.301 337.13092 0.388 346.111481 0.52 347.1185 0.66 348.125885 0.458 349.131744 0.453 350.141357 1.014 362.141541 6.285 378.156433 0.206 391.16861 0.554 393.029083 0.224 393.062469 0.653 393.08667 0.455 393.123657 0.233 393.183167 100.0 393.279236 0.558 393.303345 0.739 393.338257 0.273 394.18515 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010148506 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148506 SCANS=18782 42.033772 10.464 43.041637 0.821 44.049404 7.025 56.049351 12.356 58.064983 73.211998 58.068413 2.043 62.018398 0.84 70.064934 61.028 70.069382 1.054 72.080566 38.675999 79.021248 0.781 79.05407 0.896 82.064964 1.687 84.080612 2.466 97.075844 12.536 99.091522 3.839 104.049316 12.435 105.044662 1.184 106.064964 15.418 116.049477 1.279 117.057564 0.957 118.065392 0.82 130.064651 0.893 131.060318 75.545998 131.070007 1.009 132.067963 2.546 132.080505 1.484 133.075943 26.056999 134.039642 1.132 134.060196 1.372 134.071289 0.753 134.083542 1.648 137.051254 1.586 138.034943 30.546 142.06485 0.957 143.060608 1.592 144.068253 1.63 145.075989 0.769 146.07164 0.769 150.035263 1.966 155.060638 1.335 156.055496 1.051 157.063248 3.174 157.076233 5.509 158.071381 8.774 159.055374 2.811 159.078918 4.202 159.09201 3.896 163.030182 2.072 170.071457 36.528999 170.088425 1.098 171.055267 1.708 171.079239 2.127 172.050903 2.937 172.087173 22.742001 173.095398 0.761 173.528397 1.271 174.102966 2.755 179.061798 8.937 184.087372 3.429 185.071304 4.077 191.061829 3.016 196.07486 3.346 197.082855 2.314 198.066467 73.692001 198.099609 0.856 200.082199 30.584 204.057236 11.405 226.09787 2.57 230.073578 0.884 261.077911 1.477 264.092407 0.756 265.090302 0.763 266.097168 9.537 269.083527 1.388 275.092377 0.986 279.102325 0.93 280.100922 3.931 281.08429 7.591 287.09375 1.383 288.093414 1.221 289.089508 5.269 290.085175 2.49 291.105469 4.714 292.08725 0.986 293.085052 2.0 293.121094 1.06 294.092407 60.126999 295.098999 10.587 296.096252 1.802 302.097992 0.798 303.10318 1.092 305.109833 0.79 307.100098 28.579 308.095978 76.815002 309.112244 4.274 314.104889 6.73 316.101776 5.003 317.084167 1.383 318.116119 3.714 319.100128 6.395 320.104156 2.811 321.111481 3.699 322.110596 15.135 323.115387 1.457 333.103912 7.126 334.110992 69.210999 335.118988 13.106 336.08786 0.918 336.126709 100.0 346.111481 2.184 347.118439 2.773 348.125824 1.55 350.140411 1.431 362.142242 6.057 393.184814 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148507 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148507 SCANS=18783 43.685345 0.962 43.687771 2.68 58.064545 0.323 70.064323 0.339 72.080086 0.26 79.020706 0.244 98.298592 0.225 99.090744 0.34 149.702164 0.173 149.715363 0.737 173.514328 0.179 173.531662 0.221 307.098663 0.299 308.094299 0.707 334.109924 1.463 336.125275 3.614 362.140778 0.63 378.156433 0.206 391.167053 0.174 393.029083 0.224 393.062469 0.653 393.08667 0.455 393.183105 100.0 393.279236 0.558 393.303345 0.739 393.338257 0.273 394.18515 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010148508 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148508 SCANS=18784 42.033909 2.539 44.049541 1.122 56.0495 3.448 58.065144 29.156 58.068035 0.449 70.065086 33.301998 71.073051 0.482 72.080727 16.539 72.085609 0.447 82.065102 0.593 84.080757 2.555 85.075981 0.673 97.076035 8.153 99.091652 4.502 106.065056 0.812 131.060455 6.877 133.075989 1.982 138.03511 2.89 158.071442 0.645 159.091721 0.709 170.071472 3.081 172.08725 1.692 173.520493 0.576 179.061447 1.218 184.087524 1.118 198.066376 7.31 200.082047 2.678 204.0578 0.728 226.098801 0.44 294.091797 7.568 295.098816 4.221 307.099701 12.339 308.095093 32.238998 309.114319 0.574 314.104248 0.865 316.099823 0.598 319.09906 1.094 321.112946 1.49 322.110077 5.839 323.114288 1.244 333.10257 1.744 334.110291 54.320999 335.118103 5.549 336.125885 100.0 336.219849 0.57 337.13092 0.737 347.118591 0.728 348.125946 0.869 349.131744 0.86 350.141693 1.923 362.141449 11.927 391.169098 1.052 393.123657 0.442 393.183868 16.188 END IONS BEGIN IONS TITLE=CCMSLIB00010148509 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148509 SCANS=18785 42.033772 10.464 43.041637 0.821 44.049404 7.025 56.049351 12.356 58.064983 73.211998 58.068413 2.043 58.070038 1.392 62.018398 0.84 70.064934 61.028 70.069382 1.054 72.080574 38.675999 79.021248 0.781 79.05407 0.896 82.064964 1.687 84.080612 2.466 97.075844 12.536 99.091522 3.839 104.049316 12.435 105.044662 1.184 106.064964 15.418 116.049477 1.279 117.057564 0.957 118.065392 0.82 130.064651 0.893 131.060318 75.545998 131.070007 1.009 132.067963 2.546 132.080505 1.484 133.075958 26.056999 134.039642 1.132 134.060196 1.372 134.071289 0.753 134.083542 1.648 137.051254 1.586 138.034943 30.546 142.06485 0.957 143.060608 1.592 144.068253 1.63 145.075989 0.769 146.07164 0.769 150.035263 1.966 155.060638 1.335 156.055496 1.051 157.063248 3.174 157.076233 5.509 158.071381 8.774 159.055374 2.811 159.078918 4.202 159.09201 3.896 163.030182 2.072 170.071457 36.528999 170.088425 1.098 171.055267 1.708 171.079239 2.127 172.050903 2.937 172.087173 22.742001 173.095398 0.761 173.528397 1.271 174.102966 2.755 179.061798 8.937 184.087372 3.429 185.071304 4.077 191.061829 3.016 196.07486 3.346 197.082855 2.314 198.066467 73.692001 198.099609 0.856 200.082199 30.584 204.057236 11.405 226.09787 2.57 230.073578 0.884 261.077911 1.477 264.092407 0.756 265.090302 0.763 266.097168 9.537 269.083527 1.388 275.092377 0.986 279.102325 0.93 280.100922 3.931 281.08429 7.591 287.09375 1.383 288.093414 1.221 289.089508 5.269 290.085175 2.49 291.105469 4.714 292.08725 0.986 293.085052 2.0 293.121094 1.06 294.092377 60.126999 295.098999 10.587 296.096252 1.802 302.097992 0.798 303.10318 1.092 305.109833 0.79 307.100067 28.579 308.095978 76.815002 309.112244 4.274 314.104889 6.73 316.101776 5.003 317.084167 1.383 318.116119 3.714 319.100128 6.395 320.104156 2.811 321.111481 3.699 322.110596 15.135 323.115387 1.457 333.103912 7.126 334.110962 69.210999 335.118988 13.106 336.08786 0.918 336.126709 100.0 346.111481 2.184 347.118439 2.773 348.125824 1.55 350.140411 1.431 362.142242 6.057 393.184814 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148510 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148510 SCANS=18786 43.685345 0.962 43.687771 2.68 58.064545 0.323 70.064323 0.339 72.080086 0.26 79.020706 0.244 98.298592 0.225 99.090744 0.34 149.702164 0.173 149.715363 0.737 173.514328 0.179 173.531662 0.221 307.098663 0.299 308.094299 0.707 334.109924 1.463 336.125275 3.614 362.140778 0.63 378.156433 0.206 391.167053 0.174 393.029083 0.224 393.062469 0.653 393.08667 0.455 393.183075 100.0 393.279236 0.558 393.303345 0.739 393.338257 0.273 394.18515 0.288 END IONS BEGIN IONS TITLE=CCMSLIB00010148511 PEPMASS=393.183 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=MCE-DRUG NAME=Dovitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1 INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148511 SCANS=18787 42.033909 2.539 44.049541 1.122 56.0495 3.448 58.065151 29.156 58.068035 0.449 70.065094 33.301998 71.073051 0.482 72.080734 16.539 72.085609 0.447 82.065102 0.593 84.080757 2.555 85.075981 0.673 97.076035 8.153 99.091652 4.502 106.065056 0.812 131.060455 6.877 133.075989 1.982 138.03511 2.89 158.071442 0.645 159.091721 0.709 170.071472 3.081 172.08725 1.692 173.520309 0.576 179.061447 1.218 184.087524 1.118 198.066376 7.31 200.082047 2.678 204.0578 0.728 226.098801 0.44 294.091797 7.568 295.098816 4.221 307.09967 12.339 308.095062 32.238998 309.114319 0.574 314.104248 0.865 316.099823 0.598 319.09906 1.094 321.112946 1.49 322.110077 5.839 323.114288 1.244 333.10257 1.744 334.11026 54.320999 335.118103 5.549 336.125854 100.0 336.219849 0.57 337.13092 0.737 347.118591 0.728 348.125946 0.869 349.131744 0.86 350.141693 1.923 362.141418 11.927 391.169098 1.052 393.123657 0.442 393.183838 16.188 END IONS BEGIN IONS TITLE=CCMSLIB00010148512 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148512 SCANS=18788 46.56958 1.177 46.571938 2.624 48.461479 1.133 48.464012 1.212 57.033337 2.47 79.021049 0.833 149.709137 0.57 149.712662 1.251 149.715988 2.862 149.718872 2.127 149.720703 0.784 173.518692 0.971 173.522644 1.334 173.525284 1.347 223.06694 3.633 237.082199 0.864 238.089951 1.727 273.083954 1.029 274.090149 0.385 274.094818 1.453 275.098694 4.828 276.116272 1.684 288.106415 4.575 289.114014 5.962 290.121735 9.859 291.128937 1.9 301.07666 1.194 302.08667 1.388 303.092957 19.455999 304.10083 2.296 315.094269 1.297 316.100861 16.061001 317.108734 15.504 318.116577 20.993999 319.124512 2.678 329.072693 1.421 330.079071 0.91 331.087799 10.055 332.133942 1.051 343.087708 1.309 344.095825 13.801 345.103149 6.921 346.111969 5.128 347.081848 1.581 347.155548 3.017 359.118988 1.691 360.126953 11.701 361.09787 1.872 362.103424 1.155 363.150116 1.154 373.134613 1.627 374.142944 2.181 375.080963 0.823 375.150726 17.093 389.095337 1.22 390.101288 10.637 392.176025 2.379 419.140503 100.0 436.167816 65.024002 END IONS BEGIN IONS TITLE=CCMSLIB00010148513 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148513 SCANS=18789 46.56958 1.177 46.572117 2.624 48.461479 1.133 48.464012 1.212 57.033337 2.47 79.021049 0.833 149.712936 1.038 173.518692 0.971 173.522781 1.334 173.525787 1.347 223.06691 3.633 237.082199 0.864 238.089951 1.727 273.083954 1.029 274.094818 1.453 275.098785 4.828 276.116272 1.684 288.106415 4.575 289.114044 5.962 290.121735 9.859 291.128937 1.9 301.07666 1.194 302.08667 1.388 303.092957 19.455999 304.10083 2.296 315.094269 1.297 316.100861 16.061001 317.108765 15.504 318.116577 20.993999 319.124573 2.678 329.072693 1.421 330.079071 0.91 331.087799 10.055 332.133942 1.051 343.087708 1.309 344.095825 13.801 345.103149 6.921 346.111969 5.128 347.081848 1.581 347.155457 3.017 359.118988 1.691 360.126953 11.701 361.09787 1.872 362.103424 1.155 363.150116 1.154 373.134613 1.627 374.142944 2.181 375.080963 0.823 375.150726 17.093 389.095337 1.22 390.101318 10.637 392.176025 2.379 419.140686 100.0 436.167816 65.024002 END IONS BEGIN IONS TITLE=CCMSLIB00010148514 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148514 SCANS=18790 57.033337 11.765 149.712936 4.947 173.521988 5.906 223.06691 17.304001 237.082199 4.115 238.089951 8.225 273.083954 4.902 274.094818 6.92 275.098785 22.996 276.116272 8.02 288.106415 21.792 289.114044 28.399 290.121735 46.960999 291.128937 9.049 301.07666 5.689 302.08667 6.613 303.092957 92.676003 304.10083 10.938 315.094269 6.177 316.100861 76.502998 317.108765 73.851997 318.116577 100.0 319.124573 12.755 329.072693 6.77 330.079071 4.334 331.087799 47.895 332.133942 5.007 343.087708 6.233 344.095825 65.737 345.103149 32.966 346.111969 24.426001 347.081848 7.533 347.155457 14.369 359.118988 8.054 360.126953 55.737999 361.09787 8.915 362.103424 5.503 363.150116 5.499 373.134613 7.751 374.142944 10.389 375.080963 3.921 375.150848 81.420998 389.095337 5.809 390.10141 50.666 419.14032 26.881001 END IONS BEGIN IONS TITLE=CCMSLIB00010148515 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148515 SCANS=18791 46.569393 1.177 46.572056 2.624 48.46373 0.764 173.523529 1.334 173.525787 1.347 375.150177 4.203 390.100891 2.55 392.176025 2.379 419.140106 100.0 436.166504 23.885 END IONS BEGIN IONS TITLE=CCMSLIB00010148516 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148516 SCANS=18792 46.56987 1.153 46.5723 1.384 48.461479 1.742 48.464191 1.865 79.021049 1.281 173.518692 1.493 419.141876 77.525002 436.168274 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148517 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148517 SCANS=18793 57.033337 11.765 173.521988 5.906 223.06691 17.304001 237.082199 4.115 238.089951 8.225 273.083954 4.902 274.094818 6.92 275.098785 22.996 276.116272 8.02 288.106415 21.792 289.114044 28.399 290.121735 46.960999 291.128937 9.049 301.07666 5.689 302.08667 6.613 303.092957 92.676003 304.10083 10.938 315.094269 6.177 316.100861 76.502998 317.108765 73.851997 318.116577 100.0 319.124573 12.755 329.072693 6.77 330.079071 4.334 331.087799 47.895 332.133942 5.007 343.087708 6.233 344.095825 65.737 345.103149 32.966 346.111969 24.426001 347.081848 7.533 347.155457 14.369 359.118988 8.054 360.126953 55.737999 361.09787 8.915 362.103424 5.503 363.150116 5.499 373.134613 7.751 374.142944 10.389 375.080963 3.921 375.150848 81.420998 389.095337 5.809 390.10141 50.666 419.14032 26.881001 END IONS BEGIN IONS TITLE=CCMSLIB00010148518 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148518 SCANS=18794 46.569393 1.177 46.572056 2.624 48.46373 0.764 173.525787 1.347 375.150177 4.203 390.100891 2.55 392.176025 2.379 419.140076 100.0 436.166504 23.885 END IONS BEGIN IONS TITLE=CCMSLIB00010148519 PEPMASS=436.167 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=MCE-DRUG NAME=Exatecan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c5c(c(C)c(F)c4)CC[C@H](N)c5c3Cn1c2=O INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 INCHIAUX=ZVYVPGLRVWUPMP-FYSMJZIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148519 SCANS=18795 46.56987 1.153 46.5723 1.384 48.461479 1.742 48.464191 1.865 79.021049 1.281 173.518326 1.493 419.141907 77.525002 436.168274 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148520 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148520 SCANS=18796 42.033882 2.402 42.282845 0.24 44.049541 0.186 50.015152 0.224 53.038597 0.971 54.03384 0.547 55.017841 1.703 55.054226 37.751999 55.056725 0.152 56.013096 11.342 56.049496 1.782 57.069916 0.208 62.015057 0.166 68.013046 0.503 68.049438 0.197 69.033401 0.604 69.057259 1.679 70.028694 0.173 70.065063 3.019 72.080704 65.427002 72.083977 0.8 72.089996 0.417 75.004051 0.401 75.022919 0.162 76.030785 0.118 81.013443 0.229 82.065063 0.395 84.080727 28.023001 84.083023 0.362 84.085915 0.505 84.974289 0.33 96.080719 0.84 97.088547 1.254 98.05999 22.562 98.063148 0.329 98.066216 0.344 98.096367 0.666 99.004005 0.168 100.011826 0.207 105.013435 0.172 107.029083 0.652 110.096321 0.764 112.969177 0.332 123.104362 0.38 124.112122 0.597 125.019646 2.312 126.027473 3.39 126.106003 0.334 126.122246 0.14 126.127655 76.790001 126.129761 0.797 126.132332 0.643 126.135719 1.245 126.144402 0.326 126.149719 0.475 127.08651 0.217 129.995743 0.753 143.128067 0.406 143.154236 72.154999 143.164047 1.081 143.174469 0.373 143.180878 0.56 149.710754 0.118 149.713425 0.329 149.71611 1.043 149.718658 0.321 149.721802 0.114 158.017273 0.208 168.970551 0.462 169.122406 0.362 169.125061 0.682 169.133591 100.0 169.14209 0.726 169.147125 0.16 169.167542 0.623 173.515686 0.253 173.520493 0.388 173.523407 0.482 173.526108 0.472 173.530823 0.377 173.534058 0.238 185.99675 0.822 204.901398 0.402 204.946167 65.295998 204.981201 0.263 204.991974 0.463 219.957458 0.395 240.044113 0.239 269.070496 0.367 309.102142 0.233 310.110382 1.135 364.939941 0.319 515.055542 2.908 532.081604 7.421 END IONS BEGIN IONS TITLE=CCMSLIB00010148521 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148521 SCANS=18797 42.282261 0.262 55.017826 0.554 55.054241 10.575 56.013165 0.365 56.049595 0.376 68.013046 0.549 69.033363 0.408 70.065056 3.298 72.080688 51.306999 72.084846 0.874 72.089996 0.456 82.065048 0.432 84.080734 29.767 84.085915 0.552 84.974289 0.361 97.088539 0.368 98.059998 24.648001 98.066216 0.376 110.096321 0.835 112.969177 0.363 123.104362 0.415 124.112129 0.652 126.02784 0.395 126.106003 0.365 126.12767 65.849998 126.135872 1.36 126.144402 0.356 126.149719 0.519 129.995743 0.823 143.128067 0.444 143.154221 78.828003 143.164047 1.181 143.174469 0.408 143.180878 0.612 168.970551 0.505 169.133621 100.0 169.167542 0.68 173.515686 0.276 173.520493 0.424 173.526474 0.516 173.530823 0.412 173.534058 0.26 185.99675 0.898 204.901398 0.439 204.946198 71.334999 204.981201 0.287 204.991974 0.506 219.957458 0.432 240.044113 0.261 269.070496 0.401 309.102142 0.254 310.110382 1.24 364.939941 0.348 515.055542 3.177 532.081604 8.108 END IONS BEGIN IONS TITLE=CCMSLIB00010148522 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148522 SCANS=18798 55.017826 0.776 55.054237 14.825 56.013165 0.511 56.049595 0.528 68.013046 0.77 69.033363 0.572 70.065056 4.624 72.080696 71.925003 72.084854 1.226 72.089996 0.639 82.065048 0.605 84.080734 41.728001 84.085915 0.774 84.974289 0.506 97.088539 0.516 98.059998 34.553001 98.066216 0.527 110.096321 1.17 112.969177 0.509 123.104362 0.582 124.112129 0.914 126.02784 0.553 126.106003 0.511 126.127693 92.310997 126.135902 1.907 126.144402 0.499 126.149681 0.727 129.995743 1.153 143.154327 3.293 168.970551 0.708 169.133713 62.049 173.515686 0.387 173.527191 0.705 173.534058 0.364 185.99675 1.259 204.901398 0.616 204.946198 100.0 204.981201 0.403 204.991974 0.71 219.957458 0.605 240.044113 0.366 269.070496 0.562 364.93866 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010148523 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148523 SCANS=18799 42.282261 0.262 55.054337 0.267 72.080673 26.785999 72.084824 0.331 84.080772 2.009 98.059959 1.828 126.127647 42.582001 126.135811 0.754 126.149765 0.421 143.128113 0.444 143.154251 78.828003 143.174545 0.408 143.180862 0.612 169.133621 100.0 169.167816 0.68 173.530823 0.412 204.946182 4.297 309.102142 0.254 310.110382 1.24 364.940918 0.348 515.055725 3.177 532.082153 0.991 END IONS BEGIN IONS TITLE=CCMSLIB00010148524 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148524 SCANS=18800 72.08065 7.258 126.127632 10.005 143.128006 0.483 143.15419 100.0 143.164047 1.823 143.174377 0.593 143.180893 0.76 169.13356 78.111 169.166946 0.494 173.520493 0.655 173.525772 0.797 515.055237 2.92 532.081543 12.514 END IONS BEGIN IONS TITLE=CCMSLIB00010148525 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148525 SCANS=18801 55.017826 0.776 55.054241 14.825 56.013165 0.511 56.049595 0.528 68.013046 0.77 69.033363 0.572 70.065056 4.624 72.080696 71.925003 72.084854 1.226 72.089996 0.639 82.065048 0.605 84.080734 41.728001 84.085915 0.774 84.974289 0.506 97.088539 0.516 98.059998 34.553001 98.066216 0.527 110.096321 1.17 112.969177 0.509 123.104362 0.582 124.112129 0.914 126.02784 0.553 126.106003 0.511 126.127693 92.310997 126.135902 1.907 126.144402 0.499 126.149681 0.727 129.995743 1.153 143.154327 3.293 168.970551 0.708 169.133713 62.049 173.527191 0.705 185.99675 1.259 204.901398 0.616 204.946198 100.0 204.981201 0.403 204.991974 0.71 219.957458 0.605 240.044113 0.366 269.070496 0.562 364.93866 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010148526 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148526 SCANS=18802 42.282261 0.262 55.054337 0.267 72.080681 26.785999 72.084824 0.331 84.080772 2.009 98.059959 1.828 126.127647 42.582001 126.135811 0.754 126.149765 0.421 143.128113 0.444 143.154251 78.828003 143.174545 0.408 143.180862 0.612 169.133621 100.0 169.167816 0.68 173.531845 0.28 204.946182 4.297 309.102142 0.254 310.110382 1.24 364.940918 0.348 515.055725 3.177 532.082153 0.991 END IONS BEGIN IONS TITLE=CCMSLIB00010148527 PEPMASS=532.082 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=MCE-DRUG NAME=252003-65-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F INCHI=InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) INCHIAUX=HXHAJRMTJXHJJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148527 SCANS=18803 72.08065 7.258 126.127632 10.005 143.128006 0.483 143.15419 100.0 143.164047 1.823 143.174377 0.593 143.180893 0.76 169.133545 78.111 169.166946 0.494 173.525772 0.797 515.055237 2.92 532.081482 12.514 END IONS BEGIN IONS TITLE=CCMSLIB00010148528 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148528 SCANS=18804 41.026081 0.124 41.038666 0.394 42.033909 14.479 43.054302 0.482 44.04953 0.089 45.974651 0.089 53.038612 0.325 54.033867 0.415 55.05426 10.089 56.049511 2.175 57.069912 0.114 59.990273 0.35 61.010666 6.746 67.054184 1.171 68.049484 0.65 69.057304 0.63 69.069809 0.147 70.065086 24.124001 70.068336 0.256 70.072006 0.191 70.074104 0.168 71.072868 0.409 72.080566 0.506 77.038551 0.067 79.054169 0.403 81.069817 1.247 82.065155 0.249 84.071205 0.054 84.074364 0.075 84.077721 0.142 84.08075 84.675003 84.083076 1.417 84.085945 0.645 84.089806 0.408 84.092567 0.301 84.095886 0.123 89.005493 3.492 89.038681 0.042 91.054192 0.465 93.069817 0.322 95.049049 0.077 95.085457 4.449 96.080765 0.388 97.088615 0.595 98.015137 0.049 98.096352 4.448 102.037163 0.329 103.054337 0.082 105.069725 0.099 107.048935 0.07 107.085602 0.152 109.064789 0.152 111.023056 0.044 115.054214 1.068 116.062019 0.658 117.069862 0.444 119.049171 2.071 121.101135 0.329 128.062103 0.32 129.069901 1.634 130.045319 0.475 130.055099 0.154 130.062759 0.323 130.06839 100.0 130.074265 0.384 130.078308 1.051 130.085953 0.947 130.090958 0.922 130.09761 0.292 130.104202 0.167 130.110443 0.102 131.04924 0.217 131.085571 0.557 132.057251 0.066 141.069931 2.139 142.077728 0.879 143.049393 0.225 143.085526 0.339 144.093414 0.075 145.064545 0.088 145.100769 0.064 149.707428 0.106 149.713104 0.095 149.715683 0.27 149.718307 0.08 149.723358 0.111 149.72934 0.054 151.021194 0.332 152.062027 0.481 153.069885 0.248 154.077744 0.041 155.04892 0.215 155.085541 1.025 155.099564 0.067 156.056961 0.064 156.093506 0.525 157.064987 0.494 157.101074 0.138 163.021408 0.072 163.054413 0.064 164.06218 0.118 165.036499 0.072 165.069977 0.839 166.07785 0.363 167.016235 0.078 167.085617 1.258 168.093399 0.257 169.101349 1.339 170.109131 0.719 173.515137 0.093 173.517838 0.128 173.521194 0.046 173.523407 0.2 173.526184 0.126 173.528931 0.163 173.533173 0.124 176.062134 0.042 178.077927 0.059 179.085587 0.142 180.093552 0.08 181.101303 0.658 182.108978 0.08 183.117004 0.413 184.125153 0.081 195.047546 0.162 195.11705 0.065 196.124176 0.085 197.132736 1.3 198.140594 1.856 207.047745 8.492 207.117416 0.124 208.124878 0.341 209.026932 0.154 209.063644 0.896 209.132721 3.376 211.148254 0.087 215.143265 0.27 221.063782 0.161 223.079788 0.144 225.127365 0.099 225.138428 0.126 226.135727 1.274 233.063477 0.088 235.042709 0.33 235.080261 0.069 237.094147 0.09 245.099884 0.649 247.078995 0.108 251.074127 0.108 261.094513 0.067 265.089478 0.136 303.142303 1.544 313.126343 0.234 331.091766 0.096 331.136902 1.713 560.20752 3.126 END IONS BEGIN IONS TITLE=CCMSLIB00010148529 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148529 SCANS=18805 55.05423 0.667 56.0495 0.569 61.010624 1.798 67.054176 1.171 68.049492 0.19 69.057426 0.088 69.069801 0.147 70.065033 18.98 70.069122 0.256 70.072006 0.191 70.074104 0.168 71.072868 0.409 72.080566 0.506 79.054153 0.403 81.069817 1.247 84.080696 34.702 84.085953 0.645 84.089844 0.408 84.092484 0.301 84.095886 0.123 89.005493 3.492 91.054199 0.465 93.069801 0.322 95.049026 0.076 95.085457 4.449 96.080803 0.098 97.088585 0.244 98.096329 4.448 102.037056 0.173 103.054337 0.082 105.069633 0.099 107.048935 0.07 107.085602 0.152 109.064827 0.152 115.054222 1.068 116.062027 0.658 117.06987 0.444 119.049171 2.071 121.101135 0.329 128.06221 0.32 129.069916 1.634 130.045319 0.475 130.055099 0.154 130.068314 100.0 130.078415 1.051 130.085953 0.947 130.090958 0.922 130.09761 0.292 130.104202 0.167 130.110443 0.102 131.04924 0.217 131.085587 0.557 132.057251 0.066 141.069962 2.139 142.077728 0.879 143.049393 0.225 143.085526 0.339 144.093414 0.075 145.064545 0.088 145.100769 0.064 149.707779 0.106 149.723846 0.111 151.021194 0.332 155.04892 0.215 155.085571 1.025 155.099564 0.067 156.056961 0.064 156.093521 0.525 157.064987 0.494 157.101074 0.138 163.021408 0.072 165.036499 0.072 167.016235 0.078 167.085739 0.523 168.093384 0.125 169.101364 1.339 170.109161 0.719 173.515137 0.093 173.517838 0.128 173.523544 0.2 173.528931 0.163 173.533173 0.124 179.08551 0.092 180.093582 0.079 181.101456 0.394 182.108978 0.08 183.117004 0.413 184.125153 0.081 195.047546 0.162 195.11705 0.065 196.124176 0.085 197.132751 1.3 198.140625 1.856 207.047745 8.492 207.117523 0.124 208.125015 0.341 209.026932 0.154 209.063721 0.896 209.132843 2.218 211.148254 0.087 215.143265 0.27 221.063782 0.161 223.079788 0.144 225.127365 0.099 225.138092 0.126 226.135757 1.274 233.063477 0.088 235.042816 0.33 235.080261 0.069 237.094147 0.09 245.099976 0.649 247.078995 0.108 251.074127 0.108 261.094513 0.067 265.089478 0.136 303.142426 1.544 313.126556 0.234 331.091766 0.096 331.137146 1.713 560.20752 3.126 END IONS BEGIN IONS TITLE=CCMSLIB00010148530 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148530 SCANS=18806 55.05423 1.921 56.0495 1.64 61.010628 5.181 67.054176 3.373 68.049492 0.548 69.057426 0.253 69.069801 0.423 70.065063 54.695 70.069038 0.737 70.072006 0.55 70.074104 0.486 71.072868 1.177 72.080658 0.839 79.054153 1.162 81.069817 3.593 84.080719 100.0 84.085907 1.86 84.089951 1.176 84.092484 0.867 84.095886 0.355 89.005493 10.061 91.054199 1.34 93.069801 0.929 95.049026 0.22 95.085472 12.822 96.080803 0.282 97.088585 0.702 98.096397 12.818 102.037056 0.497 103.054337 0.235 105.069633 0.285 107.048935 0.203 107.085602 0.439 109.064827 0.439 115.054222 3.078 116.062027 1.895 117.06987 1.28 119.049171 5.968 121.10125 0.947 128.06221 0.923 129.069931 4.708 130.068527 56.672001 130.077637 1.797 130.091614 0.452 131.04924 0.627 131.085587 1.606 132.057251 0.191 141.069962 6.164 142.077728 2.533 143.049393 0.649 143.085526 0.977 144.093414 0.215 145.064545 0.254 145.100769 0.185 151.021194 0.957 155.04892 0.619 155.085571 2.953 155.099564 0.192 156.056961 0.185 156.093521 1.514 157.064987 1.424 157.101074 0.398 163.021408 0.208 165.036499 0.206 167.016235 0.225 167.085739 1.508 168.093384 0.36 169.101364 3.858 170.109161 2.073 173.523544 0.575 173.529449 0.432 179.08551 0.264 180.093582 0.228 181.101425 1.135 182.108978 0.23 183.117004 1.191 184.125153 0.234 195.047546 0.468 195.11705 0.187 196.124176 0.245 197.132706 3.523 198.14064 5.347 207.047745 24.469999 207.117523 0.357 208.125015 0.984 209.026932 0.442 209.063629 2.582 209.132889 1.036 211.148254 0.251 215.143234 0.777 221.063782 0.463 223.079788 0.416 225.138092 0.363 226.135773 3.671 233.063477 0.255 235.041946 0.256 235.080261 0.199 237.094147 0.258 245.099976 1.87 247.078995 0.31 251.074127 0.31 261.094513 0.192 265.089325 0.393 303.141663 1.047 END IONS BEGIN IONS TITLE=CCMSLIB00010148531 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148531 SCANS=18807 61.010601 0.215 70.064949 5.844 70.069366 0.085 72.080589 0.506 84.08062 8.521 84.086174 0.143 84.089401 0.099 89.005432 0.32 95.08532 0.409 98.096245 2.444 121.100685 0.084 129.069778 0.1 130.045319 0.475 130.068405 100.0 130.086334 0.947 130.091141 0.922 130.097916 0.292 130.104309 0.167 130.110443 0.102 173.515137 0.093 173.528458 0.163 173.533615 0.097 181.101501 0.317 197.132812 1.3 198.140564 0.246 207.047806 0.476 209.064545 0.092 209.13295 2.218 215.143341 0.138 225.127365 0.099 226.135742 0.457 235.043045 0.33 265.08963 0.131 303.142609 1.544 313.126556 0.234 331.091766 0.096 331.137238 1.713 560.209412 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010148532 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148532 SCANS=18808 70.064789 1.521 72.08033 0.313 84.080421 2.242 98.096046 0.627 130.055099 0.318 130.068039 100.0 130.078888 2.174 130.085403 1.398 130.090424 1.014 130.097107 0.379 130.104019 0.219 149.707779 0.22 149.723846 0.23 173.517838 0.265 173.532822 0.255 197.132721 0.196 209.13208 0.738 303.142212 0.185 331.136536 0.584 560.207092 6.465 END IONS BEGIN IONS TITLE=CCMSLIB00010148533 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148533 SCANS=18809 55.05423 1.921 56.0495 1.64 61.010628 5.181 67.054176 3.373 68.049492 0.548 69.057426 0.253 69.069801 0.423 70.065071 54.695 70.069038 0.737 70.072006 0.55 70.074104 0.486 71.072868 1.177 72.080658 0.839 79.054153 1.162 81.069817 3.593 84.080727 100.0 84.085907 1.86 84.089951 1.176 84.092484 0.867 84.095886 0.355 89.005501 10.061 91.054199 1.34 93.069801 0.929 95.049026 0.22 95.085472 12.822 96.080803 0.282 97.088585 0.702 98.096405 12.818 102.037056 0.497 103.054337 0.235 105.069633 0.285 107.048935 0.203 107.085602 0.439 109.064827 0.439 115.054222 3.078 116.062027 1.895 117.06987 1.28 119.049171 5.968 121.10125 0.947 128.06221 0.923 129.069931 4.708 130.068527 56.672001 130.077637 1.797 130.091614 0.452 131.04924 0.627 131.085587 1.606 132.057251 0.191 141.069962 6.164 142.077728 2.533 143.049393 0.649 143.085526 0.977 144.093414 0.215 145.064545 0.254 145.100769 0.185 151.021194 0.957 155.04892 0.619 155.085571 2.953 155.099564 0.192 156.056961 0.185 156.093521 1.514 157.064987 1.424 157.101074 0.398 163.021408 0.208 165.036499 0.206 167.016235 0.225 167.085739 1.508 168.093384 0.36 169.101364 3.858 170.109161 2.073 173.523544 0.575 179.08551 0.264 180.093582 0.228 181.101425 1.135 182.108978 0.23 183.117004 1.191 184.125153 0.234 195.047546 0.468 195.11705 0.187 196.124176 0.245 197.132706 3.523 198.14064 5.347 207.047745 24.469999 207.117523 0.357 208.125015 0.984 209.026932 0.442 209.063629 2.582 209.132889 1.036 211.148254 0.251 215.143234 0.777 221.063782 0.463 223.079788 0.416 225.138092 0.363 226.135773 3.671 233.063477 0.255 235.041946 0.256 235.080261 0.199 237.094147 0.258 245.099976 1.87 247.078995 0.31 251.074127 0.31 261.094513 0.192 265.089325 0.393 303.141663 1.047 END IONS BEGIN IONS TITLE=CCMSLIB00010148534 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148534 SCANS=18810 61.010601 0.215 70.064949 5.844 70.069366 0.085 72.080589 0.506 84.08062 8.521 84.086174 0.143 84.089401 0.099 89.005432 0.32 95.08532 0.409 98.096245 2.444 121.100685 0.084 129.069778 0.1 130.045319 0.475 130.068405 100.0 130.086334 0.947 130.091141 0.922 130.097916 0.292 130.104309 0.167 130.110443 0.102 173.515137 0.093 173.533615 0.097 181.101501 0.317 197.132812 1.3 198.140564 0.246 207.047806 0.476 209.064545 0.092 209.13295 2.218 215.143341 0.138 225.127365 0.099 226.135742 0.457 235.043045 0.33 265.08963 0.131 303.142609 1.544 313.126556 0.234 331.091766 0.096 331.137238 1.713 560.209412 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010148535 PEPMASS=560.207 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=MCE-DRUG NAME=1234703-40-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 INCHIAUX=QIIVJLHCZUTGSD-CUBQBAPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148535 SCANS=18811 70.064789 1.521 72.08033 0.313 84.080421 2.242 98.096046 0.627 130.055099 0.318 130.068024 100.0 130.078888 2.174 130.085403 1.398 130.090424 1.014 130.097107 0.379 130.104019 0.219 149.707779 0.22 149.723846 0.23 173.532822 0.255 197.132721 0.196 209.13208 0.738 303.142212 0.185 331.136536 0.584 560.207092 6.465 END IONS BEGIN IONS TITLE=CCMSLIB00010148536 PEPMASS=414.194 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=MCE-DRUG NAME=OPC-14523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148536 SCANS=18812 40.522945 0.237 42.033939 0.199 51.02301 2.014 53.038651 0.458 54.528912 0.189 55.017872 0.242 65.038612 0.831 76.030724 0.507 77.038605 5.241 78.033821 0.615 78.04644 0.493 79.054253 2.115 89.038635 0.582 90.046471 0.361 91.05426 5.696 92.025734 1.026 92.049522 0.183 92.062126 0.459 93.057358 1.658 93.069885 0.336 94.065155 0.399 95.049179 6.013 96.044395 0.667 102.046455 1.276 103.054268 6.429 103.056328 0.195 104.049515 6.393 105.044785 0.874 105.057388 0.769 105.069923 1.793 106.065178 2.835 107.049187 0.178 109.064819 0.542 115.054321 1.454 116.049522 0.207 117.057358 3.815 117.069931 0.76 118.065193 17.194 118.067894 0.209 119.073013 6.677 120.044502 0.21 120.057037 0.443 121.064857 0.192 128.049545 0.396 130.041443 0.915 130.065216 21.934999 130.067825 0.2 131.073029 15.604 132.044495 6.308 132.080872 2.583 133.052307 2.081 133.06488 0.182 134.060089 0.794 134.096542 0.902 135.080521 1.152 144.080963 0.238 145.052322 0.822 145.064896 0.677 146.056717 0.172 146.06015 15.907 147.064377 0.196 147.067947 19.153 148.075745 0.765 149.706223 0.291 149.713028 0.461 149.715958 0.862 149.720322 0.52 149.728928 0.264 160.075851 2.607 161.083755 0.344 162.083328 0.615 162.091446 100.0 162.094559 0.772 162.099457 0.604 162.101776 0.296 173.522263 0.583 173.525375 0.654 175.063095 0.255 175.099518 0.207 176.107208 0.695 190.086456 9.449 190.122879 1.1 202.086182 0.183 218.117905 59.412998 414.195801 3.648 END IONS BEGIN IONS TITLE=CCMSLIB00010148537 PEPMASS=414.194 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=MCE-DRUG NAME=OPC-14523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148537 SCANS=18813 131.072525 1.955 147.067719 2.221 162.091354 100.0 173.521973 1.902 190.086487 26.813999 218.117996 64.838997 414.195801 12.482 END IONS BEGIN IONS TITLE=CCMSLIB00010148538 PEPMASS=414.194 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=MCE-DRUG NAME=OPC-14523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148538 SCANS=18814 131.072525 1.955 147.067719 2.221 162.091248 100.0 190.086365 22.601999 218.11792 15.815 END IONS BEGIN IONS TITLE=CCMSLIB00010148540 PEPMASS=414.194 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=MCE-DRUG NAME=OPC-14523 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148540 SCANS=18816 162.091614 62.453999 173.521973 2.934 190.086578 41.354 218.118027 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148541 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148541 SCANS=18817 40.987316 0.342 41.038525 7.484 42.033726 0.399 43.054169 8.165 44.97937 0.798 45.987202 0.501 46.994976 0.406 50.01519 0.212 51.022972 6.893 52.030804 0.377 53.038624 1.286 54.046421 0.206 55.017826 0.198 55.054222 0.545 57.987206 0.217 58.994991 12.185 61.010502 16.546 62.015121 0.259 62.018284 1.235 63.02293 1.427 64.030746 1.224 65.038574 11.238 68.982132 0.383 69.04454 63.950001 69.048805 1.266 69.051208 1.135 69.053238 0.727 71.085342 5.872 77.038551 5.504 78.046387 16.915001 79.021217 0.529 79.054207 0.203 86.992661 0.269 89.038544 13.569 90.046379 14.329 91.054199 26.614 91.057549 0.279 93.069885 0.274 95.04911 16.863001 95.051743 0.221 97.010628 0.414 102.046417 0.355 103.054199 14.857 103.977661 0.404 104.062012 7.491 105.033539 0.202 105.044708 2.227 105.069847 0.276 109.01062 1.979 115.054222 8.691 116.062042 0.957 117.069855 1.615 118.041283 21.593 118.043419 0.21 119.001167 1.426 119.049149 0.653 121.005432 0.418 121.010628 61.742001 121.013054 0.668 121.015709 0.439 121.988243 0.396 122.018456 19.48 127.054405 0.239 129.069839 0.418 131.049118 12.147 131.085571 0.682 133.064774 0.439 134.018417 0.605 135.026276 1.864 137.01178 2.847 137.035995 0.583 137.041946 100.0 137.044312 1.909 137.047852 0.707 137.049927 0.253 144.057007 8.999 145.064804 9.38 146.996155 1.411 149.005554 0.878 149.713226 0.182 149.715637 0.778 149.717575 0.321 150.013412 3.072 152.062057 0.406 155.022354 0.264 155.060257 0.304 157.064972 0.317 158.072693 0.385 159.080536 0.293 164.029144 0.225 165.006638 2.365 165.036957 41.353001 172.088287 0.217 173.520767 0.504 173.522598 0.472 173.524734 1.097 187.111847 17.771999 207.120529 1.174 223.944672 0.349 224.912643 0.355 224.945572 0.832 225.010498 1.122 303.153107 15.541 END IONS BEGIN IONS TITLE=CCMSLIB00010148542 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148542 SCANS=18818 41.038513 11.703 42.033726 0.624 43.054169 12.768 44.979195 0.943 45.987202 0.783 46.994976 0.635 55.054184 0.803 58.994835 5.856 61.010498 25.874001 62.018284 1.93 69.04454 100.0 69.048805 1.98 69.051208 1.774 69.053238 1.137 71.085342 9.183 91.054054 8.658 103.054085 7.549 104.06192 3.157 109.010452 1.129 115.054291 0.672 117.069817 2.525 118.041245 7.666 121.010345 1.356 122.018394 2.693 131.049042 5.338 135.026154 1.589 137.011765 3.54 137.041901 65.021004 144.057053 1.282 145.064819 3.417 146.996124 0.662 149.005508 1.373 150.013321 2.255 165.006454 3.331 165.036942 64.665001 173.52002 0.789 173.524612 1.715 187.111908 9.086 207.120529 1.837 223.944672 0.545 224.912643 0.555 224.945572 1.3 225.010498 1.754 303.153107 24.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010148543 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148543 SCANS=18819 41.038521 17.999001 42.033726 0.959 43.054169 19.636 44.979195 1.45 45.987202 1.205 46.994976 0.977 55.054184 1.234 58.994835 9.006 61.010502 38.498001 62.018299 2.969 69.044518 91.111 69.048981 1.73 69.051086 1.517 91.054054 13.315 103.054085 11.61 104.06192 4.855 109.010452 1.736 115.054291 1.033 117.069771 3.883 118.041245 11.79 121.010345 2.085 122.018394 4.141 131.049026 8.209 135.026154 2.444 137.011765 5.445 137.041931 100.0 144.057053 1.972 145.064789 4.727 149.005508 2.111 150.013321 3.468 165.007065 1.284 165.03685 1.155 173.524475 2.637 187.111176 1.555 END IONS BEGIN IONS TITLE=CCMSLIB00010148544 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148544 SCANS=18820 41.03846 6.931 43.054127 9.667 61.010426 28.549999 62.018261 2.022 69.044456 100.0 69.048965 2.185 69.051086 1.958 69.053238 1.254 71.085251 10.133 117.069695 1.983 131.049057 3.549 137.041855 68.853996 145.064819 3.771 146.995911 0.73 165.006561 3.675 165.036972 55.648998 173.520798 0.87 187.11203 9.782 207.120682 2.027 303.153961 2.177 END IONS BEGIN IONS TITLE=CCMSLIB00010148545 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148545 SCANS=18821 41.038628 2.517 43.054279 3.568 61.010593 17.391001 62.018303 0.938 69.044624 100.0 69.048523 1.879 69.051521 1.042 71.085442 8.501 117.070129 1.089 131.049088 2.401 137.041962 20.98 145.06485 2.041 146.996384 0.577 165.00592 1.681 165.036926 64.665001 173.518936 0.575 173.524933 0.759 187.111877 9.086 207.120331 1.352 223.944672 0.545 224.912643 0.555 224.945572 1.3 225.010498 1.754 303.153046 24.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010148546 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148546 SCANS=18822 41.038502 21.562 43.054134 25.625 58.994843 10.991 61.01049 42.799999 69.044495 100.0 91.054047 12.039 103.0541 11.402 118.041138 11.89 122.018768 5.609 131.048798 9.448 137.041885 98.933998 173.524475 14.361 END IONS BEGIN IONS TITLE=CCMSLIB00010148547 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148547 SCANS=18823 41.038448 7.889 43.054157 10.631 61.010471 25.346001 69.044472 100.0 71.085236 9.663 131.049088 4.14 137.041946 69.279999 145.065048 4.241 165.037018 57.627998 173.521729 3.397 187.112274 8.857 END IONS BEGIN IONS TITLE=CCMSLIB00010148548 PEPMASS=303.153 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=MCE-DRUG NAME=Neticonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ INCHIAUX=VWOIKFDZQQLJBJ-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148548 SCANS=18824 61.010429 17.198 69.044464 100.0 71.085258 9.075 137.041855 18.997999 165.036972 68.383003 173.524933 3.381 187.112106 11.798 303.154022 31.812 END IONS BEGIN IONS TITLE=CCMSLIB00010148549 PEPMASS=355.154 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=MCE-DRUG NAME=Xanthohumol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1 INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148549 SCANS=18825 41.038662 0.389 42.010086 0.26 43.017925 1.269 43.029163 0.177 44.758656 0.219 45.033554 0.413 50.015152 0.637 51.022984 2.811 52.0308 8.253 53.002239 2.622 53.038628 3.963 54.010033 0.188 55.017879 3.87 55.054279 0.401 57.03352 1.733 61.010693 0.355 62.015125 0.133 63.022945 0.709 64.030762 0.24 65.002197 1.614 65.038582 6.918 66.010048 0.102 67.017853 0.256 67.05423 0.611 68.02565 0.802 68.997101 4.942 69.033485 0.274 73.064789 0.782 75.022926 0.822 77.00222 0.104 77.038559 1.224 79.017838 2.584 79.054237 0.143 80.02565 4.411 81.033485 0.305 83.012741 1.267 83.049149 0.836 85.028404 0.208 90.01001 0.194 91.017838 1.544 92.025681 0.264 92.997108 8.387 93.033516 1.017 95.012749 0.282 95.049141 5.985 97.028473 0.117 98.036247 0.453 99.043922 0.205 101.002182 0.416 101.059753 0.416 103.017815 0.232 105.033478 0.405 105.044716 0.168 107.012756 0.297 107.049171 1.427 108.020576 6.472 109.028374 0.161 111.04406 1.204 113.023331 6.72 113.025734 0.118 117.054543 0.348 119.012688 0.24 120.020584 0.121 121.028435 2.574 121.039604 0.154 123.044075 2.386 125.023331 0.778 126.031097 0.189 131.033966 3.585 133.028458 0.279 136.015549 1.716 147.007721 0.226 149.023422 0.749 149.714203 0.392 149.716492 0.585 151.039047 6.314 154.026184 0.478 161.023407 1.713 169.049591 0.378 169.065048 0.106 173.521454 0.174 173.522858 0.318 173.525284 0.334 173.528381 0.274 178.986923 0.214 178.997314 0.595 179.004639 0.518 179.016983 0.135 179.019485 0.1 179.021912 0.28 179.024734 0.674 179.026901 0.473 179.030502 1.737 179.034027 100.0 179.043259 0.761 179.045837 0.241 179.048721 0.135 179.063721 0.388 179.071091 0.564 179.081665 0.236 181.013458 0.101 197.044708 13.301 197.059723 0.109 235.096817 1.286 238.931824 0.344 241.04982 0.137 257.081055 1.615 299.091766 27.861 355.153931 2.049 END IONS BEGIN IONS TITLE=CCMSLIB00010148550 PEPMASS=355.154 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=MCE-DRUG NAME=Xanthohumol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1 INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148550 SCANS=18826 43.017967 0.528 44.757305 0.267 44.759499 0.27 53.03862 1.455 55.017868 1.666 57.03347 0.295 61.010693 0.469 65.038597 1.644 67.054283 0.374 68.997154 0.663 73.064766 1.033 79.017838 1.966 83.012688 0.391 83.04924 0.655 92.9972 0.653 93.033684 0.377 95.049179 3.548 99.043922 0.271 101.059761 0.55 107.049164 0.832 108.020653 1.435 111.044052 1.589 113.023399 2.469 117.054543 0.459 121.028519 2.187 123.044197 2.055 125.023384 0.666 131.034012 4.734 136.015411 0.511 149.023483 0.838 151.039139 6.53 154.026459 0.624 161.02356 1.301 169.049591 0.499 173.526184 0.441 173.528381 0.362 178.986923 0.282 178.997314 0.785 179.004639 0.684 179.034103 100.0 179.063721 0.512 179.071091 0.745 179.081665 0.312 197.044754 17.563999 235.096817 1.51 238.931824 0.454 257.081116 0.871 299.091766 36.790001 355.153931 2.705 END IONS BEGIN IONS TITLE=CCMSLIB00010148551 PEPMASS=355.154 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=MCE-DRUG NAME=Xanthohumol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1 INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148551 SCANS=18827 43.017967 0.528 44.757248 0.267 44.759499 0.27 53.03862 1.455 55.017868 1.666 57.03347 0.295 61.010693 0.469 65.038597 1.644 67.054283 0.374 68.997154 0.663 73.064766 1.033 79.017838 1.966 83.012688 0.391 83.04924 0.655 92.9972 0.653 93.033684 0.377 95.049179 3.548 101.059761 0.55 107.049164 0.832 108.020653 1.435 111.044052 1.589 113.023399 2.469 121.028519 2.187 123.044197 2.055 125.023384 0.666 131.034012 4.734 136.015411 0.511 149.023483 0.838 151.039139 6.53 154.026459 0.624 161.02356 1.301 169.049591 0.499 173.528381 0.308 178.986923 0.282 178.997391 0.785 179.004776 0.684 179.03418 100.0 179.063965 0.42 179.071152 0.745 197.044846 17.563999 257.080902 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010148552 PEPMASS=355.154 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=MCE-DRUG NAME=Xanthohumol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1 INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148552 SCANS=18828 99.043762 0.527 117.054695 0.745 173.526184 0.886 179.034088 100.0 197.044693 18.728001 235.096725 3.031 238.932434 0.912 257.080811 0.927 299.091736 73.848999 355.154114 5.43 END IONS BEGIN IONS TITLE=CCMSLIB00010148553 PEPMASS=355.154 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=MCE-DRUG NAME=Xanthohumol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1 INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148553 SCANS=18829 44.75737 0.282 99.044083 0.302 117.054413 0.511 173.528381 0.403 178.997238 0.734 179.004425 0.464 179.034042 100.0 179.063522 0.57 179.071014 0.718 179.081665 0.347 197.044678 18.513 235.096939 1.343 238.931046 0.402 257.081329 0.969 299.091797 21.198999 355.15329 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010148559 PEPMASS=437.004 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=MCE-DRUG NAME=Sertaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148559 SCANS=18835 44.979424 9.483 45.247246 0.235 50.015144 0.061 51.022964 0.644 52.030781 0.101 53.038605 0.051 61.010494 0.147 63.022934 0.253 63.997486 0.334 65.038635 0.045 68.979332 6.484 69.044487 2.425 69.98719 0.093 70.994987 0.227 72.983902 0.166 74.015053 0.154 75.022911 3.241 76.030724 1.015 77.038559 0.276 78.940399 0.534 79.021019 3.028 80.02021 0.122 80.02446 0.404 81.016747 0.168 81.044624 0.504 81.987183 0.116 82.052437 0.529 87.022888 0.116 88.030708 0.141 89.038544 0.51 91.054237 1.083 92.979332 2.094 94.994972 0.337 95.049118 0.343 96.984001 0.049 98.99955 0.167 101.038582 1.255 102.042419 0.073 102.046402 19.535 102.04969 0.222 102.940369 0.045 105.987144 0.208 110.999649 0.112 113.038559 0.165 114.046379 0.343 116.979317 0.209 118.994987 0.285 119.049164 2.281 120.002853 0.443 121.010803 0.112 122.999573 0.312 124.007347 0.108 129.010208 0.297 129.044739 1.768 132.056961 0.147 136.007492 0.209 137.01532 2.586 137.059814 0.097 139.005844 0.186 144.002686 0.056 145.003937 0.093 145.010651 20.957001 145.013351 0.312 145.016983 0.183 146.018478 10.835 146.024796 0.093 149.015335 4.473 149.715607 0.243 149.718216 0.059 154.971741 1.458 158.976303 1.85 163.021347 0.146 173.017105 0.076 173.516769 0.096 173.523407 0.181 173.526276 0.084 178.972015 0.049 179.979858 0.103 180.949615 0.313 180.95816 0.212 180.962326 0.065 180.967255 0.062 180.97261 0.157 180.975281 0.204 180.977997 0.685 180.987488 100.0 180.996841 0.695 180.999588 0.259 181.005157 0.105 181.0103 0.049 181.025116 0.335 181.035278 0.119 181.99057 0.069 186.971329 0.239 187.054413 0.107 188.06218 0.063 189.070053 0.105 234.050278 0.132 249.02536 0.112 255.008942 1.972 257.025299 0.208 268.011017 0.177 269.019653 0.12 437.004242 3.398 437.195404 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010148560 PEPMASS=437.004 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=MCE-DRUG NAME=Sertaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148560 SCANS=18836 45.245441 0.192 45.247765 0.206 61.010494 0.284 63.997486 0.646 69.044479 4.689 79.021019 5.855 80.02021 0.236 80.02446 0.781 81.016747 0.325 81.044495 0.497 82.052307 0.586 137.015381 0.213 137.059814 0.187 145.010681 1.154 146.018341 0.734 149.715332 0.275 158.976242 1.453 173.516769 0.186 173.523865 0.298 180.949615 0.605 180.95816 0.411 180.987473 100.0 181.025116 0.648 181.035278 0.23 186.971222 0.27 234.050278 0.256 249.02536 0.218 255.009232 1.756 257.025299 0.402 268.011017 0.342 269.019653 0.232 437.004242 6.571 437.195404 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010148561 PEPMASS=437.004 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=MCE-DRUG NAME=Sertaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148561 SCANS=18837 45.247784 0.206 61.010494 0.284 63.997471 0.646 69.044456 4.689 79.020958 4.636 80.020134 0.236 80.024399 0.54 81.016663 0.321 81.044479 0.497 82.05233 0.586 137.015381 0.213 145.010681 1.154 146.018341 0.734 158.976212 1.453 180.949615 0.605 180.95813 0.411 180.987457 100.0 181.025253 0.648 181.035278 0.23 186.971222 0.27 234.050278 0.256 255.009338 0.514 268.010864 0.223 269.019653 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010148562 PEPMASS=437.004 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=MCE-DRUG NAME=Sertaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148562 SCANS=18838 69.044632 7.777 79.021103 45.793999 80.020287 1.809 80.024559 6.112 81.016899 2.543 149.715332 2.153 173.523865 2.327 180.987396 100.0 249.02536 1.701 255.008881 4.309 437.004242 51.396 437.195404 1.93 END IONS BEGIN IONS TITLE=CCMSLIB00010148563 PEPMASS=437.004 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=MCE-DRUG NAME=Sertaconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148563 SCANS=18839 45.245441 0.203 45.247742 0.218 63.997513 0.34 69.044472 4.111 79.020981 5.251 80.024391 0.692 81.016663 0.319 81.044518 0.374 82.052277 0.397 137.059814 0.198 158.976334 0.6 173.516769 0.197 180.949615 0.605 180.958191 0.402 180.987503 100.0 181.024948 0.577 255.009323 1.859 257.025299 0.425 268.011108 0.362 END IONS BEGIN IONS TITLE=CCMSLIB00010148564 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Daclatasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 INCHIAUX=FKRSSPOQAMALKA-CUPIEXAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148564 SCANS=18840 70.064842 100.0 149.71257 70.900002 173.518433 91.528999 173.522568 99.806999 303.1539 73.432999 END IONS BEGIN IONS TITLE=CCMSLIB00010148568 PEPMASS=217.05 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=MCE-DRUG NAME=Bergapten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2ccc(=O)oc2cc2c1cco2 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148568 SCANS=18844 43.983807 0.672 45.987186 1.08 50.015171 0.416 51.022961 0.516 55.017872 1.16 60.986492 5.575 61.010555 19.648001 62.015114 0.713 63.022938 4.677 64.030762 1.105 65.038551 1.184 66.046326 0.537 74.015099 1.073 76.030685 0.805 77.002151 0.562 78.997002 7.498 89.038567 34.556999 90.041969 0.467 90.046387 34.659 92.02562 1.943 97.007492 16.656 100.030685 4.39 102.04641 1.367 107.049194 0.457 115.054192 9.637 117.033485 1.161 118.041306 24.882 119.012726 0.555 120.020531 0.728 123.977036 0.565 127.017784 0.408 128.02565 1.313 129.033417 0.969 131.049042 2.525 135.044235 0.352 139.000412 3.979 141.987473 3.019 145.028412 5.046 145.039642 0.688 146.036224 18.809999 149.715836 1.656 149.717972 0.498 156.020615 2.889 156.975021 0.595 157.011063 32.882999 158.036224 0.573 161.060043 1.152 173.023438 1.961 173.059799 1.116 173.522034 0.614 173.525253 0.706 174.027786 1.863 174.031281 61.967999 180.027161 0.925 202.015091 0.611 202.017273 0.392 202.026245 100.0 202.037231 0.812 217.013275 2.841 217.050064 46.785 217.105133 7.25 END IONS BEGIN IONS TITLE=CCMSLIB00010148569 PEPMASS=217.05 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=MCE-DRUG NAME=Bergapten [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2ccc(=O)oc2cc2c1cco2 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148569 SCANS=18845 45.987137 2.308 61.010506 41.994999 78.996872 8.377 89.038536 2.826 90.046272 10.271 97.007423 35.601002 115.054108 4.896 118.041199 17.296 131.049042 5.397 139.000443 3.119 141.987396 6.454 145.028351 2.931 146.036179 13.787 156.020554 2.359 157.011078 70.286003 161.060043 2.461 174.031311 41.787998 180.027161 1.976 202.026367 72.612 217.013275 6.073 217.050064 100.0 217.105133 15.497 END IONS BEGIN IONS TITLE=CCMSLIB00010148570 PEPMASS=217.05 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=MCE-DRUG NAME=Bergapten (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2ccc(=O)oc2cc2c1cco2 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148570 SCANS=18846 45.987137 5.523 61.010498 64.322998 78.99688 20.046 89.038536 6.764 90.046272 24.579 97.007416 85.195999 115.054008 11.042 118.041199 41.389 131.049042 12.916 141.98735 15.443 145.028351 7.015 146.036179 32.993 156.020554 5.645 157.011002 10.101 174.031357 100.0 202.026398 58.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010148571 PEPMASS=217.05 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=MCE-DRUG NAME=Bergapten (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2ccc(=O)oc2cc2c1cco2 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148571 SCANS=18847 61.010632 4.83 157.011124 70.286003 180.027161 1.976 202.026367 17.302999 217.013275 6.073 217.050079 100.0 217.105133 15.497 END IONS BEGIN IONS TITLE=CCMSLIB00010148572 PEPMASS=217.05 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=MCE-DRUG NAME=Bergapten (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2ccc(=O)oc2cc2c1cco2 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148572 SCANS=18848 61.010494 57.834999 78.996849 3.925 97.007446 17.591999 115.054207 6.742 118.041199 4.695 131.049026 5.741 139.000443 4.295 141.987503 4.131 146.036194 6.034 157.010956 27.625 161.060043 3.39 174.031235 36.07 202.026367 100.0 217.049866 8.107 END IONS BEGIN IONS TITLE=CCMSLIB00010148573 PEPMASS=269.088 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=MCE-DRUG NAME=Inosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148573 SCANS=18849 40.018276 0.725 43.017815 0.223 43.029167 0.124 44.013157 0.061 45.033485 0.19 53.997482 0.09 55.017776 0.318 55.026665 0.044 55.029125 21.742001 55.032131 0.066 56.013138 0.069 57.033386 0.495 61.010574 0.092 62.018349 0.229 65.013435 5.532 66.021255 0.092 67.029091 4.913 67.031235 0.065 68.0131 0.107 69.033356 0.211 71.012665 0.138 73.02816 0.143 77.01342 0.536 79.021072 0.321 82.039986 7.128 82.042595 0.076 83.02401 0.544 85.028198 0.158 92.024345 4.943 93.0084 0.6 94.040009 9.311 94.042915 0.133 95.02404 0.08 109.050964 0.057 110.02916 0.05 110.034935 19.820999 110.037437 0.314 110.039413 0.202 112.050568 0.439 115.038574 0.09 119.035271 15.99 119.037971 0.246 119.040298 0.152 120.019318 0.386 128.045578 0.235 133.049454 0.112 136.038483 0.039 137.020737 0.257 137.027359 0.072 137.036118 0.117 137.039597 0.474 137.045822 100.0 137.048248 1.438 137.05101 0.856 137.055435 0.749 137.060867 0.053 137.065948 0.05 137.070282 0.346 137.077164 0.125 138.029877 0.72 146.945984 0.148 173.526672 0.091 190.935974 0.199 208.94577 0.094 END IONS BEGIN IONS TITLE=CCMSLIB00010148574 PEPMASS=269.088 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=MCE-DRUG NAME=Inosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148574 SCANS=18850 43.017815 0.538 45.033485 0.458 55.017776 0.77 55.028976 2.746 57.033386 1.196 61.010574 0.222 62.018349 0.554 67.0289 0.55 69.033356 0.511 71.012665 0.334 73.02816 0.345 79.021072 0.775 82.03981 1.454 85.028198 0.383 92.024193 0.534 94.039848 3.645 110.03479 7.312 112.050468 0.583 115.038574 0.218 119.035172 5.0 128.045578 0.568 133.049454 0.27 137.020737 0.622 137.045761 100.0 137.055801 1.81 137.070282 0.836 137.077164 0.301 138.029785 0.274 146.945984 0.357 173.526672 0.219 190.935974 0.481 208.94577 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010148575 PEPMASS=269.088 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=MCE-DRUG NAME=Inosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148575 SCANS=18851 43.017815 0.819 45.033485 0.697 55.017776 1.171 55.028976 4.177 57.033386 1.819 61.010574 0.337 62.018379 0.842 67.0289 0.837 69.033356 0.777 71.012665 0.508 73.02816 0.526 79.021042 1.179 82.03981 2.212 85.028198 0.583 92.024193 0.813 94.039848 5.545 110.03479 11.122 112.050468 0.886 119.035172 7.605 128.045578 0.864 137.045792 100.0 137.070114 0.801 138.029785 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010148576 PEPMASS=269.088 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=MCE-DRUG NAME=Inosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148576 SCANS=18852 62.018387 0.219 79.021011 0.291 133.049393 0.277 137.020752 0.565 137.045761 100.0 137.055786 1.822 137.070374 0.857 137.077133 0.274 190.935974 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010148577 PEPMASS=269.088 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=MCE-DRUG NAME=Inosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148577 SCANS=18853 62.01825 0.264 79.021225 0.291 115.038574 0.218 133.04953 0.26 137.020721 0.622 137.045746 100.0 137.055817 1.81 137.070312 0.836 137.077179 0.301 146.945984 0.357 173.526672 0.219 208.94577 0.227 END IONS BEGIN IONS TITLE=CCMSLIB00010148578 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148578 SCANS=18854 41.357723 0.266 41.360008 0.386 42.033798 2.634 44.049423 11.585 44.051628 0.321 45.057228 0.855 46.065079 0.532 51.022968 0.239 56.049366 1.724 57.057198 2.411 58.064953 2.233 61.010571 0.191 63.0229 0.13 65.038567 1.028 70.064934 7.747 72.075455 0.417 72.080513 100.0 72.085289 1.777 72.087677 1.728 72.089897 1.008 72.092705 0.414 72.095589 0.141 77.038559 0.244 78.046425 0.212 79.054207 0.122 91.054146 2.549 95.049133 0.406 102.046387 0.356 103.054176 0.117 105.069748 0.777 107.048935 0.369 115.054268 0.197 119.085617 0.229 126.046432 0.206 127.054276 0.264 128.062073 3.375 128.065002 0.078 129.069839 4.072 131.04924 0.152 145.064606 0.095 149.710464 0.087 149.71524 0.38 149.717728 0.201 165.070007 0.329 166.077774 0.17 167.085602 0.305 173.516998 0.197 173.521423 0.098 173.523972 0.28 173.528793 0.205 178.078018 0.961 179.085739 0.212 189.070038 0.148 191.085785 0.429 192.093369 0.186 193.100983 0.29 194.072815 0.209 202.077805 0.121 205.101379 0.199 206.109634 0.132 207.080688 0.443 207.117035 0.875 208.088791 0.088 209.096298 1.04 215.085861 0.37 221.09787 0.164 249.126511 0.243 253.102173 0.213 254.110458 0.185 294.954224 0.141 298.136505 0.137 327.175629 0.348 372.232391 19.555 END IONS BEGIN IONS TITLE=CCMSLIB00010148579 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148579 SCANS=18855 41.357723 0.266 41.360008 0.386 42.033798 2.634 44.049423 11.585 44.051628 0.321 45.057228 0.855 46.065079 0.532 56.049366 1.724 57.057198 2.411 58.064953 2.233 61.010571 0.191 70.064934 7.747 72.075455 0.417 72.080513 100.0 72.085289 1.777 72.087677 1.728 72.089897 1.008 72.092705 0.414 72.095589 0.141 91.054024 2.234 105.069649 0.575 107.048851 0.369 115.054276 0.197 119.085617 0.229 128.062134 0.565 129.069733 2.921 165.069977 0.241 167.085602 0.305 173.516998 0.197 173.524719 0.277 173.528793 0.205 178.078064 0.961 179.085739 0.212 191.085815 0.429 192.093246 0.186 193.100983 0.29 194.07283 0.209 205.101379 0.199 207.080673 0.443 207.116974 0.875 209.096069 0.53 221.09787 0.164 249.126511 0.243 253.102173 0.213 254.110458 0.185 294.954224 0.141 298.136505 0.137 327.175629 0.348 372.232391 19.555 END IONS BEGIN IONS TITLE=CCMSLIB00010148580 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148580 SCANS=18856 42.033794 3.582 44.049431 15.753 44.051628 0.436 45.057243 1.163 46.065151 0.298 56.049377 2.345 57.057194 3.278 58.065018 2.236 61.010571 0.26 70.064934 10.533 72.080582 100.0 72.085327 1.697 72.087753 1.695 72.089905 1.053 91.05407 3.038 105.069679 0.713 107.04911 0.362 115.054276 0.268 128.062134 0.769 129.069824 3.971 165.069977 0.328 173.516602 0.268 173.524445 0.377 178.078033 1.306 179.085709 0.273 191.085815 0.584 192.093246 0.252 193.101059 0.394 194.07283 0.285 205.101379 0.27 207.080673 0.602 253.102173 0.29 254.110458 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010148581 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148581 SCANS=18857 42.033825 0.442 44.049393 2.401 45.057186 0.325 46.065044 0.532 56.04932 0.373 57.057201 0.344 58.064949 2.233 70.064919 1.765 72.075447 0.417 72.080521 100.0 72.08532 1.777 72.087685 1.728 72.08989 1.008 72.092705 0.414 72.095589 0.141 91.054008 1.519 105.069618 0.575 107.048927 0.369 119.085617 0.229 129.069748 2.764 167.085602 0.305 173.51741 0.194 173.525009 0.253 178.078232 0.2 179.08577 0.212 193.100845 0.149 207.117081 0.875 209.096344 0.53 221.09787 0.164 249.126511 0.243 294.954224 0.141 298.136505 0.137 327.175781 0.348 372.233154 4.291 END IONS BEGIN IONS TITLE=CCMSLIB00010148582 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148582 SCANS=18858 41.357723 0.66 41.360008 0.959 44.04932 0.729 58.064819 2.042 70.064934 0.479 72.075478 0.432 72.08036 100.0 72.085205 2.801 72.087555 2.398 72.08992 1.023 91.05381 0.903 107.048401 0.548 129.069382 1.725 173.528793 0.509 207.116745 1.103 209.095383 0.528 327.175476 0.716 372.232239 48.583 END IONS BEGIN IONS TITLE=CCMSLIB00010148583 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148583 SCANS=18859 42.033806 5.015 44.049442 17.492001 45.057247 2.094 56.049404 2.192 57.05722 3.081 58.065056 2.353 70.064957 10.12 72.080605 100.0 72.08535 1.703 72.087746 1.623 72.089935 1.081 91.054077 3.253 105.069572 0.841 128.062302 0.847 129.069855 3.744 173.516602 0.504 178.078094 1.446 191.0858 0.491 207.080475 0.579 END IONS BEGIN IONS TITLE=CCMSLIB00010148584 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148584 SCANS=18860 42.033676 0.527 44.049301 2.589 45.057144 0.553 46.065071 0.379 56.049267 0.444 58.064842 2.142 70.064789 1.644 72.075462 0.822 72.080391 100.0 72.085281 2.763 72.087578 2.396 72.089928 0.995 91.053818 1.486 105.069321 0.615 107.048943 0.472 129.069473 2.928 167.085403 0.491 173.525009 0.499 207.116714 0.973 209.095978 0.63 249.126144 0.435 327.174805 0.481 372.23233 5.76 END IONS BEGIN IONS TITLE=CCMSLIB00010148585 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=MCE-DRUG NAME=tamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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=3 SPECTRUMID=CCMSLIB00010148585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148585 SCANS=18861 41.357719 1.146 41.360035 1.674 44.049366 0.919 58.064823 2.512 72.075478 0.853 72.080383 100.0 72.085274 2.478 72.087608 2.698 129.069138 1.352 173.528793 1.005 207.117569 1.362 327.174927 1.156 372.232361 75.554001 END IONS BEGIN IONS TITLE=CCMSLIB00010148586 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148586 SCANS=18862 53.002136 2.4 56.049553 0.732 69.033318 43.334 77.038597 0.71 85.075897 2.144 89.038643 0.395 95.049133 0.933 102.033875 0.532 102.046417 0.736 103.041672 0.905 103.054199 1.139 104.049484 1.776 107.029182 1.329 113.039734 1.255 116.049484 0.524 120.044403 2.158 121.032318 0.615 122.040077 2.314 123.035378 0.569 129.044754 0.442 130.028809 7.164 130.040009 2.88 134.040115 1.829 149.703644 0.452 149.711594 0.773 149.714203 2.031 149.716599 2.165 149.726608 0.527 150.035034 0.438 151.054291 2.253 152.061935 0.359 157.044846 1.643 158.040329 0.576 159.055252 0.455 169.064911 3.446 170.052795 1.739 171.060684 1.446 173.521545 1.037 173.523514 1.248 173.527039 1.039 173.531372 0.919 175.054443 0.447 176.062256 5.037 177.057465 1.143 177.070114 1.096 178.065338 4.395 179.060638 1.175 181.045029 1.086 182.052826 1.143 183.060669 9.622 184.055893 7.319 188.049789 0.631 190.065262 2.77 193.064865 0.731 194.05278 0.746 195.048035 0.521 195.060623 5.544 196.068466 8.603 197.06369 3.0 197.076294 1.2 198.071533 6.002 199.06691 0.416 203.060577 0.374 204.068466 1.013 205.064941 0.512 205.076279 9.653 206.040314 0.378 206.060318 1.476 206.084259 0.469 207.048065 0.65 207.060638 0.527 208.055969 20.837 209.051285 0.464 209.063843 3.939 210.059113 2.32 210.071655 4.378 211.066925 1.249 211.079391 0.589 215.060623 1.305 216.068588 0.376 223.05574 1.181 223.066925 7.712 224.074753 8.359 225.082611 6.291 226.066681 1.743 227.06192 0.991 233.051224 0.412 233.071289 12.608 234.059097 2.916 234.079056 2.474 235.066925 2.916 236.050919 0.734 236.074661 0.796 237.058807 0.724 239.061844 6.257 251.061783 2.208 252.069611 10.791 253.077423 23.995001 261.066101 15.022 280.088562 1.276 281.054108 0.597 281.072418 100.0 281.090942 0.498 281.098969 1.32 281.109131 0.749 324.114319 1.433 367.156494 28.613001 435.182983 10.673 END IONS BEGIN IONS TITLE=CCMSLIB00010148587 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148587 SCANS=18863 53.002136 3.405 69.033318 61.470001 85.075737 2.552 130.028717 1.888 173.521378 1.471 173.527863 1.474 173.531372 1.303 183.060684 1.884 184.055817 3.429 195.060669 3.624 196.068542 1.125 198.071655 1.639 205.076157 2.991 208.055771 5.115 209.064011 1.282 210.071548 3.366 224.074326 1.531 225.082611 5.256 226.066849 1.084 233.071259 12.106 234.078918 2.262 235.066605 1.28 239.06189 8.876 252.069519 4.279 253.077438 34.036999 261.066101 21.309 281.072449 100.0 281.098969 1.873 281.109131 1.063 324.114075 2.033 367.156433 40.588001 435.182983 15.14 END IONS BEGIN IONS TITLE=CCMSLIB00010148588 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148588 SCANS=18864 53.00211 3.405 69.033333 53.088001 85.075737 2.552 130.028717 1.888 173.528229 1.474 173.532211 1.04 183.060684 1.884 184.055817 3.429 195.060669 3.624 196.068542 1.125 198.071655 1.639 205.076157 2.991 208.055771 5.115 209.064011 1.282 210.071548 3.366 224.074326 1.531 225.082611 5.256 226.066849 1.084 233.071259 12.106 234.078918 2.262 235.066605 1.28 239.06189 8.876 252.069519 4.279 253.077438 34.036999 261.066101 21.309 281.072601 100.0 281.098969 1.873 324.114166 1.426 END IONS BEGIN IONS TITLE=CCMSLIB00010148589 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148589 SCANS=18865 53.00222 1.432 69.033318 83.914001 85.075745 1.881 173.521378 2.008 173.530701 1.779 281.072266 100.0 281.109131 1.45 324.114014 2.775 367.156311 55.407001 435.182587 1.961 END IONS BEGIN IONS TITLE=CCMSLIB00010148590 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148590 SCANS=18866 69.033318 69.390999 173.527451 3.891 173.530045 3.883 281.072479 71.772003 367.156555 100.0 435.183014 43.370998 END IONS BEGIN IONS TITLE=CCMSLIB00010148591 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148591 SCANS=18867 53.002129 3.405 69.033356 53.088001 85.07576 2.552 130.028702 1.888 173.532211 1.04 183.060745 1.884 184.055878 3.429 195.060547 3.624 196.068817 0.997 198.071655 1.639 205.075851 2.991 208.055405 5.115 209.063782 1.074 210.071259 3.366 224.074097 1.531 225.082565 5.256 233.07106 12.106 234.078934 2.262 235.066605 1.28 239.061798 8.876 252.069199 4.279 253.077194 34.036999 261.065857 21.309 281.072266 100.0 281.098969 1.873 324.114868 1.426 END IONS BEGIN IONS TITLE=CCMSLIB00010148592 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148592 SCANS=18868 53.00222 1.432 69.03334 83.914001 85.075745 1.881 173.530701 1.779 281.072205 100.0 281.109131 1.45 324.113617 2.775 367.156219 55.407001 435.182404 1.961 END IONS BEGIN IONS TITLE=CCMSLIB00010148593 PEPMASS=435.183 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=MCE-DRUG NAME=Olaparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148593 SCANS=18869 69.03331 64.345001 173.527451 4.397 281.072479 64.647003 367.156586 100.0 435.183044 39.974998 END IONS BEGIN IONS TITLE=CCMSLIB00010148594 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148594 SCANS=18870 41.038677 2.36 42.033894 0.096 43.532089 0.198 44.049553 1.399 50.015198 0.61 51.023003 5.073 54.010113 0.129 55.054279 0.259 56.049526 0.154 62.015144 0.573 63.022964 5.6 65.038597 42.445999 65.040787 0.302 67.017838 5.123 70.065117 1.224 82.065132 0.666 83.072922 0.308 84.080765 1.194 89.038567 0.155 91.048111 0.159 91.050865 0.36 91.054222 100.0 91.05687 1.274 91.059914 0.878 91.064461 0.473 91.067551 0.425 100.075752 1.209 105.069901 0.174 106.065125 0.116 115.054237 0.177 117.069923 0.104 118.041237 0.101 128.062119 0.475 129.069931 0.329 131.085556 0.359 134.060089 0.349 139.054291 0.163 140.061996 0.256 141.069916 0.327 143.072952 0.103 145.065063 0.144 145.101227 0.155 149.70311 0.136 149.711548 0.2 149.71524 0.644 149.718445 0.461 149.720444 0.146 149.725677 0.162 150.046432 0.126 150.055084 0.096 152.062134 0.426 153.069946 0.704 154.041336 0.18 154.065155 0.168 155.073227 0.101 165.069946 0.318 165.078583 0.166 166.065247 0.29 167.073074 0.387 168.057144 0.155 168.080948 0.885 169.064957 0.142 170.096466 0.162 171.104294 0.156 173.518509 0.336 173.522324 0.407 173.525482 0.436 173.529175 0.368 173.532486 0.212 174.11647 0.192 174.118988 0.495 174.12793 79.264 174.136734 0.591 174.139267 0.156 174.142075 0.113 174.145615 0.225 174.16362 0.338 176.034454 0.164 178.065338 0.202 179.073166 0.167 180.080963 2.236 181.064957 0.188 181.088806 1.129 182.096649 0.967 183.068192 0.175 183.104492 0.492 184.075775 0.096 189.066132 0.126 191.073334 0.104 192.128082 0.111 192.138428 24.475 192.148651 0.18 193.088745 0.127 194.060303 0.29 194.096909 0.096 195.067978 0.165 196.075882 0.563 197.083679 0.194 198.091476 0.607 200.034363 0.135 200.070786 0.208 207.067932 0.164 208.075943 2.399 209.083679 1.126 210.091644 2.743 211.099365 1.191 217.061096 0.191 221.071259 0.164 222.055359 0.099 224.070877 0.106 225.078812 0.305 226.086594 3.514 227.081772 0.289 235.063263 0.15 236.071136 0.738 237.078751 0.422 238.073944 0.276 239.082077 0.132 240.102386 0.352 242.08136 0.144 243.08934 0.127 253.073822 0.362 254.081436 1.695 255.07663 0.341 256.097107 0.229 257.092163 0.101 266.069183 0.137 267.089142 1.066 268.09729 1.787 269.092651 0.096 269.105042 3.582 270.100159 0.102 281.092102 0.142 283.072113 0.69 298.094971 0.966 299.079163 0.109 301.094879 0.245 315.097961 13.769 315.108917 0.125 506.227478 2.847 506.232544 0.353 END IONS BEGIN IONS TITLE=CCMSLIB00010148595 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148595 SCANS=18871 44.049553 0.968 55.05426 0.505 65.038574 2.393 67.017838 1.011 70.065102 1.949 82.065132 1.297 83.072891 0.504 84.080772 2.326 91.054176 100.0 91.059998 1.711 91.064461 0.921 91.067551 0.828 100.076263 0.397 131.085556 0.698 173.518509 0.654 173.526138 0.848 173.529175 0.716 173.532486 0.412 174.127945 98.552002 174.145615 0.437 174.16362 0.659 183.104523 0.627 192.138535 28.892 208.075699 0.497 209.083496 1.614 210.091675 2.34 211.099304 1.69 226.086639 4.845 236.071579 0.732 238.073929 0.516 253.074081 0.671 254.081451 2.714 255.076721 0.663 267.08902 2.075 268.097382 2.711 269.10498 6.975 283.072296 1.344 298.094849 1.881 315.098083 26.813 506.227478 5.545 506.232544 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010148596 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148596 SCANS=18872 44.049553 0.968 55.05426 0.505 65.038574 2.393 67.017838 1.011 70.065094 1.949 82.065094 1.297 83.072891 0.504 84.080727 2.11 91.054153 100.0 91.059998 1.711 91.064461 0.921 91.067551 0.828 100.076263 0.397 131.085556 0.698 173.532486 0.412 174.127853 17.708 183.104523 0.627 192.138062 1.714 208.075699 0.497 209.083496 1.614 210.091675 2.34 211.099304 1.69 226.086639 4.845 236.071579 0.732 238.073929 0.516 253.074081 0.671 254.081451 2.714 255.076721 0.663 267.08902 2.075 268.097382 2.711 269.10498 6.975 283.072296 1.344 298.094849 1.881 315.098083 2.811 END IONS BEGIN IONS TITLE=CCMSLIB00010148597 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148597 SCANS=18873 70.065132 0.782 82.065239 0.486 84.080788 2.36 91.054337 11.533 173.518509 0.663 173.527008 0.727 174.12796 100.0 174.145615 0.444 174.16362 0.669 192.138596 24.573999 315.098145 27.207001 506.228668 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010148598 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148598 SCANS=18874 84.080826 1.617 91.054863 2.61 173.525391 1.431 173.529175 1.208 174.12793 100.0 174.163605 0.797 192.138519 48.743999 315.098022 23.063999 506.227356 9.355 506.232544 1.161 END IONS BEGIN IONS TITLE=CCMSLIB00010148599 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148599 SCANS=18875 44.049553 0.968 55.05426 0.505 65.038574 2.393 67.017838 1.011 70.065094 1.949 82.065094 1.297 83.072891 0.504 84.080727 2.11 91.054169 100.0 91.059715 1.711 91.064461 0.921 91.067551 0.828 100.076263 0.397 131.085556 0.698 173.533218 0.399 174.127838 17.708 183.104523 0.627 192.138062 1.714 208.075699 0.497 209.083496 1.614 210.091644 2.34 211.099304 1.69 226.086563 4.845 236.071579 0.732 238.073929 0.516 253.074081 0.671 254.081497 2.714 255.076721 0.663 267.08902 2.075 268.09729 2.711 269.104919 6.975 283.072296 1.344 298.094849 1.881 315.097778 2.811 END IONS BEGIN IONS TITLE=CCMSLIB00010148600 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148600 SCANS=18876 70.065132 0.782 82.065239 0.486 84.080788 2.36 91.054375 11.533 173.518509 0.663 174.127975 100.0 174.16362 0.669 192.138596 24.573999 315.098022 27.207001 506.228668 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010148601 PEPMASS=506.229 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=MCE-DRUG NAME=Benidipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1 INCHIAUX=QZVNQOLPLYWLHQ-ZEQKJWHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148601 SCANS=18877 84.080826 1.617 91.054863 2.61 173.525391 1.431 174.127914 100.0 174.163605 0.797 192.138489 48.743999 315.0979 23.063999 506.227356 9.355 END IONS BEGIN IONS TITLE=CCMSLIB00010148602 PEPMASS=402.191 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=MCE-DRUG NAME=RG7834 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1 INCHIAUX=KBXLMOYQNDMHQT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148602 SCANS=18878 41.038723 2.134 44.688904 2.14 45.033504 46.813 69.069801 5.068 73.064705 34.285 76.030754 2.928 77.038559 0.909 78.04644 1.382 89.038567 11.559 90.046417 7.304 91.041679 1.254 95.049133 1.306 102.046417 14.186 103.041634 4.966 103.05423 0.808 107.04924 0.789 114.033867 1.735 114.046387 1.933 115.054222 2.137 117.05732 3.3 118.041328 22.153 119.036606 3.206 119.049187 0.778 126.046585 0.646 128.049515 5.769 128.062042 0.943 129.033554 0.898 129.057327 9.254 130.028793 1.029 130.041367 2.585 131.036591 2.011 132.056976 1.427 139.054291 0.933 140.049561 4.486 141.033508 1.219 141.057327 3.478 142.041458 1.201 145.052277 3.246 145.064697 0.784 146.036285 20.959 146.060226 0.877 147.03157 1.253 149.047134 1.714 149.700668 0.768 149.703964 0.922 149.706543 1.078 149.710236 1.012 149.712997 1.418 149.715805 3.649 149.718857 1.41 149.723129 0.899 149.725723 1.356 149.72963 0.726 152.049606 0.74 154.065216 1.735 156.044464 6.329 157.052292 23.294001 159.031494 1.647 160.039307 0.768 160.075745 1.576 161.047409 0.77 161.059814 24.629999 162.055084 6.406 168.044449 0.971 169.052383 7.474 170.036423 1.017 170.060165 1.931 173.047318 6.126 173.518265 1.678 173.522202 2.208 173.524979 2.63 173.529282 2.383 174.055161 8.379 176.070877 0.774 177.042328 1.09 180.044632 0.751 183.0681 1.235 184.03952 2.887 184.075943 3.954 185.047348 41.414001 185.060074 1.253 187.026566 8.149 187.062881 1.037 188.070816 25.985001 192.06572 2.2 196.03923 0.692 197.047302 6.727 198.054779 0.73 199.062988 4.503 200.070831 8.808 201.042206 1.358 202.050095 20.375 202.086563 3.255 205.037491 1.104 211.063126 1.033 212.034485 2.812 212.070923 27.438999 213.042343 14.654 213.078629 1.963 214.049911 0.885 215.106903 2.058 216.066101 1.626 220.060806 1.879 226.050247 2.106 226.087555 1.794 227.058075 5.21 227.094101 0.7 228.065857 19.973 228.101944 1.024 229.037216 3.896 241.037323 16.254999 242.045212 1.811 242.08197 1.896 243.102234 1.537 244.060913 6.78 255.053085 2.846 255.125839 2.213 256.06073 77.847 257.068726 1.111 259.047852 10.14 270.076843 5.508 272.056366 4.081 273.064453 1.944 274.071564 54.698002 282.114075 1.534 284.128998 1.747 288.087433 6.69 312.12384 3.139 316.119995 2.352 328.11853 5.313 330.134247 5.635 346.129242 9.335 402.191559 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148603 PEPMASS=402.191 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=MCE-DRUG NAME=RG7834 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1 INCHIAUX=KBXLMOYQNDMHQT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148603 SCANS=18879 41.038723 2.134 44.688904 2.14 45.033504 46.813 69.069801 5.068 73.064705 34.285 156.044525 3.881 161.059921 8.643 173.518265 1.678 173.525787 2.441 173.529282 2.383 184.075989 3.954 185.047318 7.043 188.070877 25.985001 197.047577 1.474 199.063049 4.503 200.070847 7.44 202.050064 4.577 202.086563 3.255 212.07103 12.457 213.042389 5.259 213.078552 1.963 215.106903 2.058 216.066101 1.626 226.050247 2.106 226.087555 1.794 227.058243 3.615 228.065903 11.381 241.037338 11.638 242.045212 1.811 242.08197 1.896 243.102234 1.537 244.060913 6.78 255.053391 2.846 255.125839 2.213 256.060883 49.251999 259.047943 10.14 270.076843 5.508 272.056366 4.081 273.064453 1.944 274.071777 54.698002 282.114075 1.534 284.128998 1.747 288.087433 6.69 312.12384 3.139 316.119995 2.352 328.11853 5.313 330.134247 5.635 346.129242 9.335 402.191559 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148604 PEPMASS=402.191 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=MCE-DRUG NAME=RG7834 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1 INCHIAUX=KBXLMOYQNDMHQT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148604 SCANS=18880 41.038723 3.901 45.033504 85.584 69.069801 9.265 73.064705 62.68 156.044525 7.096 161.059921 15.801 173.518265 3.069 173.525787 4.462 184.075989 7.228 185.047318 12.876 188.070877 47.505001 197.047577 2.696 199.063049 8.233 200.070847 13.602 202.050064 8.368 202.086563 5.951 212.07103 22.774 213.042389 9.615 213.078552 3.59 215.106903 3.763 216.066101 2.973 226.050247 3.851 226.087555 3.279 227.058243 6.609 228.065903 20.806999 241.037338 21.275999 242.045212 3.311 242.08197 3.466 243.102234 2.809 244.060913 12.396 255.053391 5.204 255.125839 4.045 256.060883 90.042999 259.047943 18.539 270.076843 10.07 272.056366 7.462 273.064453 3.554 274.071777 100.0 282.114075 2.805 284.128998 3.195 288.087433 12.23 312.12384 5.739 316.119995 4.3 328.11853 9.713 330.134247 10.302 346.129242 17.066 402.192169 9.588 END IONS BEGIN IONS TITLE=CCMSLIB00010148605 PEPMASS=402.191 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=MCE-DRUG NAME=RG7834 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1 INCHIAUX=KBXLMOYQNDMHQT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148605 SCANS=18881 44.688904 2.14 173.529282 2.383 402.191528 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148606 PEPMASS=402.191 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=MCE-DRUG NAME=RG7834 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1 INCHIAUX=KBXLMOYQNDMHQT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148606 SCANS=18882 45.033424 85.584 69.069725 7.251 73.064621 62.153999 156.04451 7.096 161.059906 15.305 173.518265 3.069 184.075775 7.228 185.047348 12.509 188.070923 47.505001 197.047577 2.696 199.063095 8.233 200.070892 12.149 202.050034 8.058 202.086868 5.951 212.071182 20.783001 213.042709 9.615 213.07814 3.007 215.106873 3.763 226.050827 3.738 226.087311 3.279 227.05838 6.609 228.065994 20.584 241.037506 19.070999 242.045212 3.311 244.061127 12.396 255.054321 5.204 255.12645 3.69 256.061035 90.042999 259.048218 18.539 270.077484 9.416 272.05661 7.462 273.065094 3.554 274.072021 100.0 282.114075 2.805 284.128662 3.195 288.087494 11.592 312.12442 5.739 316.119995 4.3 328.118835 9.713 330.134583 10.302 346.12973 17.066 402.193726 7.928 END IONS BEGIN IONS TITLE=CCMSLIB00010148607 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148607 SCANS=18883 40.67804 1.516 55.054073 10.281 57.069649 6.735 65.038544 3.3 69.069588 55.648998 78.046333 2.421 83.085182 14.274 84.080528 8.785 92.049416 5.571 95.049103 1.791 104.04937 6.311 105.057304 4.062 106.064957 2.013 110.059929 1.715 117.044708 1.482 118.052498 6.964 119.060425 3.207 129.044769 1.644 130.05246 4.023 131.060318 15.836 133.075912 4.891 134.071121 2.551 144.055618 3.99 145.0634 45.126999 146.071213 44.618999 149.020752 1.687 149.704712 3.065 149.706848 1.612 149.710373 4.755 149.713913 7.379 149.716309 10.198 149.719452 3.648 149.722687 4.174 149.726074 1.67 149.729004 2.61 149.734802 1.488 158.071228 8.107 166.065216 2.248 169.076035 2.65 173.521515 5.092 173.524307 6.226 173.526627 6.081 173.530945 4.068 176.031845 8.904 179.073181 2.001 182.083878 2.871 192.068329 1.637 193.075958 2.373 194.071365 2.061 208.087082 13.985 209.094925 19.179001 210.102936 2.08 219.079208 5.447 220.087128 29.882999 221.094955 5.743 222.102722 15.247 224.08197 4.206 236.082092 2.79 237.089813 7.695 238.097672 17.885 293.076996 1.941 306.085175 88.079002 307.092987 68.351997 320.100525 3.379 366.10611 100.0 490.231964 41.435001 END IONS BEGIN IONS TITLE=CCMSLIB00010148608 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148608 SCANS=18884 55.054073 14.336 57.069649 9.392 69.069588 77.597 83.085182 19.903999 84.080528 12.25 173.520782 7.1 173.5242 7.885 173.526566 8.479 173.530945 5.672 306.085907 20.044001 307.093964 16.617001 366.106415 100.0 490.231964 57.777 END IONS BEGIN IONS TITLE=CCMSLIB00010148609 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148609 SCANS=18885 55.054092 18.475 57.069759 9.597 69.069649 100.0 83.085274 25.65 84.080589 15.786 173.521103 9.15 173.526276 10.107 306.08606 25.830999 307.093964 21.414 366.107025 66.742996 END IONS BEGIN IONS TITLE=CCMSLIB00010148610 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148610 SCANS=18886 173.5242 13.647 173.530945 9.818 366.106537 16.864 490.231964 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148611 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148611 SCANS=18887 55.05402 6.266 57.069561 9.392 69.069511 68.686996 83.085083 17.728001 84.080444 9.067 173.520432 6.38 173.526825 8.479 306.085541 8.008 366.106079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148612 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148612 SCANS=18888 55.054119 21.448 57.069809 11.025 69.069664 100.0 83.085243 22.066 173.526276 13.831 306.086243 30.618 307.094086 24.243999 366.107208 81.175003 END IONS BEGIN IONS TITLE=CCMSLIB00010148613 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148613 SCANS=18889 173.5242 13.647 366.106537 16.864 490.232025 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148614 PEPMASS=490.231 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=MCE-DRUG NAME=BAY-1436032 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 INCHIAUX=RNMAUIMMNAHKQR-QFBILLFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148614 SCANS=18890 55.054039 4.197 57.069538 7.679 69.069519 48.057999 83.085091 12.19 173.526825 8.479 306.085327 8.008 366.106079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148615 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148615 SCANS=18891 40.562225 0.834 40.5644 0.645 41.038658 0.493 42.033932 5.419 43.01791 0.288 43.041805 0.139 43.054321 0.192 44.049541 58.933998 44.051754 0.21 45.033558 18.073 53.038673 0.584 54.033924 0.197 55.041676 0.128 56.049606 0.218 57.033524 3.978 58.065163 0.906 66.03389 0.244 67.041718 0.162 70.065102 8.154 72.080788 0.169 75.044052 0.28 75.275162 0.232 75.278214 0.243 77.038673 0.122 78.033966 0.121 80.049538 0.214 81.044785 0.147 81.057381 0.263 83.060478 0.165 87.043968 0.376 89.038681 0.124 91.054405 0.158 92.049477 0.131 93.044807 0.413 93.05732 0.129 95.049156 0.178 95.060448 0.712 99.044022 1.858 101.059692 0.912 103.054306 0.184 104.049583 0.292 105.044838 0.22 107.060448 0.325 109.039734 0.157 114.033943 0.138 115.054321 0.209 116.049576 0.238 117.057503 0.127 118.052635 0.176 119.060478 0.476 120.044395 0.136 120.068253 0.156 128.049545 0.206 129.045044 0.136 131.060516 0.332 132.06842 0.115 132.101883 80.454002 132.104309 1.147 132.107712 0.762 132.111084 0.847 132.124817 0.467 139.054321 0.532 140.049576 1.829 141.044815 0.16 142.052643 0.342 143.060593 0.138 145.064941 0.179 149.702042 0.183 149.708954 0.325 149.714066 0.433 149.716171 0.904 149.721771 0.392 149.724884 0.265 149.728088 0.242 149.731308 0.128 149.733963 0.139 151.054367 0.95 152.049576 0.127 152.06221 0.267 153.044739 0.167 153.057419 0.38 154.065231 0.684 155.060471 0.468 158.071381 0.258 159.055527 0.133 164.049652 4.115 165.044968 0.888 165.057587 0.485 165.070099 0.574 166.065323 0.798 167.060669 0.387 167.073212 0.296 168.044556 0.155 168.068375 0.277 169.065002 1.635 170.060257 0.252 173.5186 0.41 173.520874 0.441 173.523499 0.527 173.525955 0.521 173.528091 0.396 173.53212 0.365 175.05455 0.169 176.062195 0.232 177.057556 2.134 178.052658 0.172 178.065369 4.542 179.060623 1.73 179.073196 0.401 180.068466 0.464 181.076309 0.276 182.06044 0.176 182.071609 0.158 182.083832 0.126 183.055511 0.21 183.079285 0.184 184.063522 0.132 188.049805 0.433 189.057648 0.376 189.070053 0.237 190.052765 0.252 190.065353 1.818 191.060593 3.78 191.073166 1.277 192.044601 2.561 192.068405 3.892 192.080963 0.622 193.064774 0.185 193.076294 0.824 193.088837 0.175 194.060196 0.389 194.084015 0.184 195.055649 0.138 195.091766 0.179 196.075928 0.144 201.057648 0.392 202.052917 0.219 202.065414 1.176 203.060669 2.449 203.073242 1.827 204.056137 0.169 204.068497 4.66 204.081085 0.809 205.052475 0.122 205.07634 13.218 206.060425 0.498 206.071823 0.222 206.084167 1.408 207.055573 0.316 207.068283 0.289 207.079575 0.167 207.092026 0.219 208.063477 0.527 209.071365 0.816 210.055374 1.458 210.067123 0.133 211.074356 0.781 214.052856 0.233 214.065491 0.173 215.06076 1.862 216.068604 2.198 216.081192 0.796 217.063858 0.523 217.076416 2.22 217.088974 1.276 218.071701 0.411 218.084229 2.795 218.096863 0.474 219.055695 1.452 219.092072 2.371 220.051071 0.617 220.063568 0.66 220.075989 0.478 220.087448 0.22 220.099762 0.193 221.071396 0.455 221.095154 0.354 222.102982 0.428 223.087006 0.263 227.060669 0.195 227.073395 0.4 228.056107 0.344 228.068665 0.779 228.081284 0.222 229.06427 0.202 229.076416 13.672 230.071701 10.845 230.084229 4.938 231.055786 0.342 231.068665 0.247 231.079483 17.132 231.086365 0.135 231.092514 0.342 232.063522 0.74 232.087341 3.779 233.07135 1.88 233.095108 1.96 234.079025 0.188 234.102722 0.14 237.066528 0.252 240.056274 0.115 240.068604 0.139 241.063782 0.706 241.076172 0.288 242.071716 1.207 242.084183 0.804 243.079498 1.289 243.091995 2.146 244.063766 0.156 244.08728 4.778 244.099808 0.647 245.071243 0.675 245.095078 3.115 245.098663 0.689 245.107559 0.831 246.066513 0.202 246.079437 0.171 246.102905 13.786 247.086914 0.425 247.110764 1.177 250.097961 0.573 253.076385 0.255 254.071518 0.721 255.066757 0.42 255.0793 0.423 255.092026 0.201 256.074615 1.403 256.087219 0.971 257.071167 1.255 257.082428 4.24 257.095093 0.306 258.066589 1.06 258.079071 1.902 258.082886 2.12 258.090302 2.589 258.102875 0.188 259.074341 5.496 259.098083 1.04 260.082245 3.212 260.105682 0.201 261.113708 0.348 268.074951 0.197 269.082642 0.179 270.06665 0.194 270.090393 0.246 271.074585 0.205 271.087524 0.486 271.098328 1.897 272.082275 0.913 272.10611 11.584 273.09021 0.57 273.100403 0.15 273.113922 23.256001 273.131104 0.157 274.0979 2.924 274.121796 7.476 275.106201 1.817 282.091461 0.132 283.098419 0.568 284.069702 0.331 284.106262 1.615 285.077789 1.411 286.085541 1.474 289.108765 0.378 294.070038 0.134 299.093292 0.857 300.101196 3.446 301.029419 0.678 301.088409 0.65 301.092468 0.446 301.099823 0.407 301.108765 100.0 301.124451 0.548 301.128845 0.603 301.134766 0.307 301.190338 0.56 302.11673 16.143 303.124573 0.237 365.070648 40.917 432.202026 0.306 496.16507 8.872 END IONS BEGIN IONS TITLE=CCMSLIB00010148616 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148616 SCANS=18892 40.562225 0.949 40.5644 0.734 44.049458 1.809 70.06498 1.338 75.274437 0.264 75.279251 0.277 87.043968 0.428 99.043999 2.116 132.101883 72.526001 132.111069 0.965 132.124817 0.532 166.065262 0.283 173.5186 0.467 173.520935 0.503 173.524506 0.557 173.528091 0.451 173.53212 0.415 178.065369 0.402 191.060852 1.139 192.044617 0.631 192.068115 0.445 205.076599 3.434 208.063477 0.265 209.071487 0.349 210.055557 1.66 211.074142 0.705 215.061203 0.443 219.055801 1.509 219.092392 1.259 220.051529 0.66 221.071671 0.395 229.076477 2.004 230.084259 2.248 231.079865 2.68 232.087662 3.021 233.071365 1.855 233.095673 0.266 237.067108 0.287 242.072495 0.48 243.090683 0.415 244.087784 0.396 245.098663 0.784 246.10318 8.258 247.111115 1.248 250.098785 0.344 256.087494 0.827 257.080383 0.564 258.082886 2.414 259.074524 3.14 260.08252 3.658 271.089386 0.301 272.106506 3.679 273.11441 23.174999 274.097839 3.059 274.123566 1.524 275.106476 2.07 283.099365 0.561 284.106659 1.839 285.078522 0.741 286.085968 1.679 289.108612 0.358 300.101807 3.877 301.029419 0.773 301.109192 100.0 301.190338 0.637 302.117065 10.822 365.070709 46.598999 432.202026 0.349 496.16507 10.104 END IONS BEGIN IONS TITLE=CCMSLIB00010148617 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148617 SCANS=18893 44.049404 1.809 70.064911 1.338 75.274437 0.264 75.279251 0.277 99.043892 0.375 132.101837 7.173 166.065262 0.283 173.520935 0.503 173.524506 0.557 178.065369 0.402 191.060852 1.139 192.044617 0.631 192.068115 0.445 205.076599 3.434 208.063477 0.265 209.071487 0.349 210.055557 1.66 211.074142 0.705 215.061203 0.443 219.055801 1.509 219.092392 1.259 220.051529 0.66 221.071671 0.395 229.076477 2.004 230.084259 2.248 231.079865 2.68 232.087662 3.021 233.071365 1.855 233.095673 0.266 237.067108 0.287 242.072495 0.48 243.090683 0.415 244.087784 0.396 245.098663 0.784 246.10318 8.258 247.111115 1.248 250.098785 0.344 256.087494 0.827 257.080383 0.564 258.082886 2.414 259.074524 3.14 260.08252 3.658 271.089386 0.301 272.106506 3.679 273.11441 23.174999 274.097839 3.059 274.123566 1.524 275.106476 2.07 283.099365 0.561 284.106659 1.839 285.078522 0.741 286.085968 1.679 289.108612 0.358 300.101807 3.877 301.029602 0.773 301.109283 100.0 301.190338 0.637 302.117401 4.92 END IONS BEGIN IONS TITLE=CCMSLIB00010148618 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148618 SCANS=18894 40.562256 1.512 40.564415 1.169 44.049538 1.841 70.065155 0.868 87.043961 0.682 99.044075 2.48 132.101944 100.0 132.124924 0.584 173.53212 0.662 301.029022 0.543 301.108978 71.978996 302.116974 17.240999 365.070648 74.235001 496.164825 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010148619 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148619 SCANS=18895 40.562164 0.715 40.564377 0.737 44.049477 0.727 87.043976 0.589 99.043961 2.918 132.101837 100.0 132.111069 1.33 132.124741 0.733 173.5186 0.643 173.528091 0.622 301.109039 8.224 302.117004 12.754 365.070801 40.783001 432.202026 0.481 496.1651 13.931 END IONS BEGIN IONS TITLE=CCMSLIB00010148620 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148620 SCANS=18896 44.049404 1.809 70.064911 1.338 75.274437 0.264 75.279251 0.277 99.043892 0.375 132.101837 7.173 166.065262 0.283 173.524506 0.557 178.065369 0.402 191.060852 1.139 192.044617 0.631 192.068115 0.445 205.076599 3.434 208.063477 0.265 209.071487 0.349 210.055557 1.66 211.074142 0.705 215.061203 0.443 219.055801 1.509 219.092392 1.259 220.051529 0.66 221.071671 0.395 229.076477 2.004 230.084259 2.248 231.079865 2.68 232.087662 3.021 233.071365 1.855 233.095673 0.266 237.067108 0.287 242.072495 0.48 243.090683 0.415 244.087784 0.396 245.098663 0.784 246.103195 8.258 247.111115 1.248 250.098785 0.344 256.087494 0.827 257.080383 0.564 258.082886 2.414 259.074524 3.14 260.082611 3.658 271.089386 0.301 272.106506 3.679 273.11441 23.174999 274.097839 3.059 274.123566 1.524 275.106476 2.07 283.099365 0.561 284.106659 1.839 285.078522 0.741 286.085968 1.679 289.108612 0.358 300.101807 3.877 301.029602 0.773 301.109314 100.0 301.190338 0.637 302.117432 4.92 END IONS BEGIN IONS TITLE=CCMSLIB00010148621 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148621 SCANS=18897 40.562256 1.512 40.564415 1.169 44.049538 1.841 70.065155 0.868 87.043961 0.682 99.044075 2.48 132.101944 100.0 132.124924 0.584 173.532272 0.662 301.029022 0.543 301.108948 71.978996 302.116974 17.240999 365.070618 74.235001 496.164825 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010148622 PEPMASS=496.165 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=MCE-DRUG NAME=MK-2461 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1c(cc(-c3cn(C)nc3)cn1)c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 INCHIAUX=JGEBLDKNWBUGRZ-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148622 SCANS=18898 40.562164 0.715 40.564377 0.737 44.049477 0.727 87.043976 0.589 99.043961 2.918 132.101837 100.0 132.111069 1.33 132.124741 0.733 173.5186 0.643 301.10907 8.224 302.116974 12.754 365.07074 40.783001 432.202026 0.481 496.164978 13.931 END IONS BEGIN IONS TITLE=CCMSLIB00010148623 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RUTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148623 SCANS=18899 43.017899 1.654 45.033596 0.446 53.038525 0.931 55.017838 2.894 57.033257 4.931 61.028034 1.483 65.038559 3.724 67.017799 2.745 67.054199 1.887 68.997078 16.263 69.033203 2.352 71.012749 0.421 71.048828 17.146 73.028137 0.822 75.043816 0.897 77.038521 0.812 79.054314 0.44 81.033325 4.16 85.028046 19.532 91.054199 0.952 93.033516 1.939 95.049118 5.39 97.028046 2.778 103.054214 1.075 105.033485 1.548 105.069809 0.475 107.049118 1.32 109.028282 4.274 110.03614 0.718 111.007576 5.043 111.043999 0.419 115.054192 2.383 117.069824 3.065 121.028343 6.647 123.044022 2.578 127.038811 2.42 127.054214 0.936 128.062103 0.987 129.054169 8.521 129.069839 0.794 131.049103 2.486 133.02832 0.736 133.064758 0.744 135.044052 2.2 136.01561 0.456 137.023239 25.089001 137.026031 0.421 137.034546 2.572 143.049194 0.683 145.028473 1.385 145.049301 1.842 145.064774 5.784 147.044083 0.596 147.064865 2.402 149.023285 2.564 149.71582 2.469 149.718063 0.455 151.039017 0.419 153.018173 45.242001 153.021088 0.776 155.049133 8.996 155.060425 0.678 157.064865 0.54 159.044067 1.143 161.059708 2.124 163.039062 2.99 165.018219 13.401 166.026169 1.168 171.044098 0.409 173.059799 7.207 173.516708 1.299 173.522186 1.243 173.525009 1.903 173.531372 1.426 173.534256 0.96 177.018402 0.751 177.054886 0.412 179.034042 1.593 183.0289 5.077 183.044189 5.818 184.05188 0.564 187.039108 4.028 191.034058 0.548 191.070389 0.797 195.0289 1.304 200.046722 0.661 201.054764 13.215 203.03392 0.809 205.049698 1.005 207.029312 0.429 211.039078 1.781 213.054932 0.451 215.033875 0.488 219.029388 0.641 219.065582 1.2 228.041992 2.253 229.049744 15.718 233.044571 0.449 239.034271 1.029 245.044571 0.571 247.060318 2.954 257.044403 9.289 274.047699 1.958 285.039703 3.5 303.041412 0.533 303.050201 100.0 465.102997 1.394 END IONS BEGIN IONS TITLE=CCMSLIB00010148624 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RUTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148624 SCANS=18900 53.038414 1.047 55.017666 1.154 57.033176 6.433 61.028034 1.934 69.03302 3.068 71.048729 22.367001 73.028137 1.073 75.043816 1.17 81.032959 2.073 85.027985 25.48 97.027916 3.625 109.027985 2.003 111.00724 2.174 121.02813 1.903 127.038536 1.56 129.054169 11.116 137.022812 6.005 145.049301 2.404 147.064865 3.134 149.023026 1.382 149.716202 2.647 153.017838 5.644 165.017822 6.074 173.516708 1.694 173.531372 1.86 173.534256 1.253 183.028656 2.248 201.054642 1.824 229.049484 6.587 247.060135 1.872 257.043823 4.925 285.039581 1.877 303.050232 100.0 465.102997 1.818 END IONS BEGIN IONS TITLE=CCMSLIB00010148625 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RUTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148625 SCANS=18901 53.038414 1.684 55.017666 1.856 57.033176 10.344 61.028034 3.11 69.03302 4.934 71.048714 35.965 73.028137 1.725 75.043816 1.881 81.032959 3.333 85.027939 40.970001 97.027916 5.828 109.027985 3.221 111.00724 3.495 121.02813 3.061 127.038292 1.94 137.022812 9.656 149.023026 2.222 149.716202 4.256 153.017838 9.075 165.017822 9.766 173.517456 1.889 183.028656 3.614 201.054642 2.932 229.049484 10.592 247.060135 3.01 257.043823 7.918 285.039581 3.018 303.05014 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148626 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RUTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148626 SCANS=18902 71.048759 8.038 85.028038 18.947001 127.038719 1.577 129.054169 10.18 145.049301 2.429 147.064682 2.681 173.51619 1.712 173.534256 1.266 303.050293 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148627 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RUTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148627 SCANS=18903 71.048759 5.686 85.027992 14.742 129.054169 11.116 145.049316 1.104 147.065018 3.134 173.531372 1.86 303.050201 100.0 465.102997 1.818 END IONS BEGIN IONS TITLE=CCMSLIB00010148628 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148628 SCANS=18904 42.033993 0.116 44.049557 4.408 44.979332 0.382 45.987179 0.243 46.065166 0.15 46.994953 0.634 48.00285 0.153 57.069775 0.129 57.934753 2.694 58.065052 9.768 58.06926 0.157 58.932594 0.327 59.930202 1.533 61.010551 0.498 62.018372 1.397 62.989822 2.779 62.993843 0.133 64.985619 0.176 70.065254 0.069 72.08075 1.98 74.096344 0.512 74.92746 1.264 78.013268 3.202 79.021133 0.273 80.009018 0.163 86.089523 0.354 86.096283 97.622002 86.102074 1.63 86.105675 1.226 86.108452 0.927 86.112091 0.365 86.115585 0.236 92.48555 0.054 93.487633 0.175 98.961372 0.266 100.000847 0.161 100.112083 12.313 100.115417 0.14 100.118828 0.152 100.501205 0.086 100.504738 0.11 100.956955 0.148 100.999344 0.266 101.005241 0.2 101.119858 1.13 101.503265 0.497 102.127724 1.858 102.996773 0.155 106.996857 0.5 108.016281 0.29 108.516891 0.513 109.014938 1.132 115.954117 0.814 116.971909 2.018 118.967339 1.196 130.135864 0.562 130.159058 100.0 130.16832 0.168 130.176834 1.086 130.181641 0.789 130.188538 0.318 130.194595 0.152 133.964737 0.559 139.987991 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010148629 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148629 SCANS=18905 42.034142 0.114 44.049454 1.971 44.979332 0.382 45.987179 0.243 46.065136 0.15 46.994953 0.634 48.00285 0.153 57.069775 0.129 57.934719 2.694 58.065041 9.768 58.06926 0.157 58.932579 0.327 59.93013 1.533 61.010551 0.498 62.018372 1.397 62.989811 2.779 62.993843 0.133 64.985619 0.176 72.080635 1.743 74.096306 0.512 74.927429 1.264 78.013268 3.202 79.021133 0.273 80.009018 0.163 86.089523 0.354 86.096283 97.622002 86.102074 1.63 86.105675 1.226 86.108452 0.927 86.112091 0.365 86.115585 0.236 93.487633 0.175 98.961411 0.266 100.000862 0.161 100.112022 8.506 100.118828 0.152 100.504753 0.11 100.957008 0.148 100.999077 0.266 101.005341 0.2 101.119858 1.13 101.503189 0.497 102.12767 1.252 102.996773 0.155 106.996857 0.5 108.016281 0.29 108.516891 0.513 109.014938 1.132 115.954117 0.814 116.971893 2.018 118.967323 1.196 130.135864 0.562 130.159058 100.0 130.16832 0.168 130.176834 1.086 130.181641 0.789 130.188538 0.318 130.194595 0.152 133.964737 0.559 139.987991 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010148630 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148630 SCANS=18906 44.049446 2.355 44.979321 0.456 45.987156 0.29 46.065182 0.179 46.994949 0.754 57.934708 3.219 58.065033 11.672 58.06926 0.187 58.932575 0.391 59.930122 1.832 61.010548 0.396 62.018391 0.326 62.989796 3.134 64.985558 0.21 72.08062 2.083 74.096275 0.324 74.927391 1.511 78.01326 0.463 86.089554 0.423 86.09626 100.0 86.102119 1.427 86.105659 1.391 86.108437 0.999 86.11203 0.377 86.115524 0.228 93.487633 0.209 100.111984 3.872 100.999077 0.204 102.127716 0.354 102.996834 0.185 116.971794 0.36 118.967339 0.194 130.159119 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010148631 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148631 SCANS=18907 46.994919 0.2 48.002796 0.145 57.069775 0.129 57.934746 0.331 59.930084 0.176 61.010559 0.498 62.018375 1.397 62.989819 1.384 78.01326 3.202 79.021133 0.273 80.009018 0.163 86.096321 12.735 86.102028 0.194 86.105629 0.176 98.961357 0.266 100.112007 3.106 100.957008 0.148 101.005219 0.159 101.119858 1.13 101.503235 0.35 102.127594 0.461 106.996857 0.5 108.016281 0.29 108.516891 0.513 109.014938 1.132 115.954079 0.814 116.971901 2.018 118.967323 1.196 130.135864 0.562 130.159058 100.0 130.176834 1.086 130.181641 0.789 130.188538 0.318 130.194595 0.152 133.964737 0.559 139.987991 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010148632 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148632 SCANS=18908 42.034142 0.117 44.049477 0.804 44.979359 0.17 45.987206 0.209 46.065086 0.145 46.994968 0.649 48.002903 0.157 57.934734 2.244 58.065067 2.037 58.932587 0.262 59.930145 1.269 61.010548 0.419 62.018364 0.735 62.989822 2.846 62.993843 0.136 64.985703 0.13 72.080658 1.589 74.096329 0.524 74.927467 1.124 78.013298 0.973 86.089493 0.339 86.096298 100.0 86.102036 1.67 86.105698 1.256 86.108467 0.949 86.112137 0.374 86.115639 0.242 98.961472 0.195 100.000862 0.165 100.112038 8.713 100.118828 0.155 100.504753 0.113 100.999077 0.273 101.005447 0.205 101.119858 0.677 101.503159 0.51 102.127693 1.283 102.996712 0.138 115.954216 0.292 116.971909 0.838 118.967316 0.441 130.159134 9.914 130.16832 0.172 133.964798 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010148633 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148633 SCANS=18909 44.049454 2.355 44.979328 0.456 45.987156 0.29 46.065182 0.179 46.994965 0.754 57.934711 3.219 58.065044 11.672 58.070011 0.187 58.932575 0.391 59.930138 1.832 61.010548 0.396 62.018391 0.326 62.989803 3.134 64.985558 0.21 72.080635 2.083 74.096245 0.324 74.927414 1.511 78.013245 0.463 86.089554 0.423 86.096275 100.0 86.102112 1.427 86.105659 1.391 86.108452 0.999 86.111954 0.377 86.115524 0.228 93.487679 0.156 100.112007 3.872 100.999214 0.131 102.127708 0.354 102.996834 0.185 116.971794 0.36 118.967339 0.194 130.159164 0.82 END IONS BEGIN IONS TITLE=CCMSLIB00010148634 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148634 SCANS=18910 46.994919 0.2 48.002796 0.145 57.934746 0.331 59.930084 0.176 61.010551 0.498 62.018368 1.397 62.989826 1.384 78.01326 3.202 79.021126 0.273 80.009018 0.163 86.096321 12.735 86.102028 0.194 86.105629 0.176 98.961281 0.266 100.112 3.106 100.956863 0.148 101.119843 1.13 101.503227 0.266 102.127586 0.461 106.996857 0.5 108.016273 0.287 108.516762 0.513 109.014877 1.132 115.954102 0.814 116.971878 2.018 118.9673 1.196 130.135864 0.562 130.159042 100.0 130.176834 1.086 130.181717 0.789 130.188599 0.318 130.194595 0.152 133.964798 0.559 139.987991 0.54 END IONS BEGIN IONS TITLE=CCMSLIB00010148635 PEPMASS=130.159 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=MCE-DRUG NAME=Tetraethylammonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC)CC INCHI=InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 INCHIAUX=CBXCPBUEXACCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148635 SCANS=18911 42.034142 0.117 44.049484 0.804 44.979359 0.17 45.987206 0.209 46.065086 0.145 46.994995 0.649 48.002903 0.157 57.934742 2.244 58.065086 2.037 58.932587 0.262 59.930161 1.269 61.010563 0.419 62.018402 0.735 62.989838 2.846 62.993843 0.136 64.985703 0.13 72.080681 1.589 74.096336 0.524 74.927498 1.124 78.013306 0.973 86.089478 0.339 86.096313 100.0 86.101982 1.67 86.105705 1.256 86.108521 0.949 86.112114 0.374 86.115639 0.242 98.961472 0.195 100.000862 0.165 100.112076 8.713 100.118828 0.155 100.999138 0.273 101.005348 0.205 101.119896 0.677 101.503273 0.51 102.127724 1.283 102.99678 0.138 115.954216 0.292 116.971939 0.838 118.967316 0.441 130.15918 9.914 130.16832 0.172 133.964798 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010148636 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148636 SCANS=18912 41.038673 7.984 42.033913 0.67 43.054325 2.072 44.049541 25.709 45.033398 1.143 51.02298 0.77 53.038643 2.902 55.054241 44.956001 55.05875 0.806 56.049541 0.424 57.069939 1.327 65.038605 4.733 67.054222 59.546001 67.056351 0.639 69.069832 7.326 70.065186 0.58 72.080711 15.192 73.02832 11.13 74.930702 1.385 77.038612 1.026 79.054237 7.828 80.062073 1.131 81.06987 20.082001 83.085464 74.959 83.091095 1.274 83.09407 1.03 91.054268 0.741 93.069885 4.688 95.049164 2.012 95.085541 46.089001 97.101196 7.325 99.043716 1.036 100.112099 55.544998 100.11496 0.495 100.119736 0.811 107.085556 1.381 109.101227 68.248001 109.103516 0.477 109.108658 0.783 118.122719 5.193 123.116905 4.529 149.688263 0.415 149.698746 0.435 149.702301 0.634 149.705963 1.045 149.709702 1.306 149.712997 0.819 149.71492 1.842 149.718536 0.942 149.721008 1.629 149.724823 1.279 149.728455 0.839 149.732117 0.595 153.091339 2.213 155.092224 0.792 155.106766 40.069 155.12178 0.787 165.164139 78.251999 173.520035 0.874 173.523895 1.023 173.52655 0.842 175.148499 1.814 237.171432 0.443 237.185425 89.157997 310.233948 0.687 310.274902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148637 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148637 SCANS=18913 41.038628 0.914 44.049442 4.519 45.033398 1.143 55.05415 44.956001 55.05875 0.806 67.054115 24.584999 69.069756 7.077 72.080605 9.361 73.02829 11.13 74.930702 1.385 79.054161 1.004 81.069801 18.184999 83.085442 74.959 83.091095 1.274 83.09407 1.03 93.069771 2.546 95.085487 39.185001 97.101196 7.325 99.043716 1.036 100.112083 39.432999 100.119736 0.811 109.101227 67.897003 109.108658 0.783 118.122719 5.193 123.116943 4.529 153.091339 2.213 155.092224 0.792 155.106827 29.691999 155.12178 0.787 165.164154 78.251999 173.520035 0.874 173.52655 0.842 175.148682 1.028 237.185669 37.694 310.233948 0.687 310.274902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148638 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148638 SCANS=18914 41.038628 1.219 44.049442 6.029 45.033398 1.525 55.054138 59.973999 55.05875 1.075 67.054085 32.799 69.069717 9.442 72.080589 12.488 73.028259 14.848 74.930702 1.847 79.054161 1.34 81.069725 24.259001 83.085373 100.0 83.091095 1.7 83.09407 1.374 93.069771 3.396 95.085419 52.275002 97.101112 9.772 99.043716 1.382 100.111984 29.188999 109.101128 70.098 109.108658 1.045 118.122589 3.282 123.11689 6.042 153.091339 2.952 155.092224 1.057 155.106812 39.611 155.12178 1.05 165.16423 1.685 175.148697 1.371 237.185867 1.642 END IONS BEGIN IONS TITLE=CCMSLIB00010148639 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148639 SCANS=18915 55.054367 2.264 67.054375 4.334 69.070023 1.382 72.080742 1.245 73.028542 1.359 81.069931 11.976 83.085556 49.505001 95.085564 38.324001 97.10128 8.845 100.112137 50.391998 109.101295 86.766998 118.122749 6.636 123.116943 5.422 155.106827 13.403 165.1642 100.0 175.148651 1.039 237.18573 48.169998 310.275146 28.195 END IONS BEGIN IONS TITLE=CCMSLIB00010148640 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148640 SCANS=18916 81.069923 2.788 83.085518 10.241 95.08551 9.021 97.101242 1.618 100.112083 21.856001 100.119736 0.811 109.101227 20.291 118.12278 2.577 123.117142 1.137 155.106995 0.859 165.164078 55.791 173.520035 0.874 173.52655 0.842 237.185547 22.579 310.233948 0.687 310.274841 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148641 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148641 SCANS=18917 41.038628 1.219 44.049419 6.029 45.033398 1.525 55.054131 59.973999 55.05875 1.075 67.05407 32.799 69.06971 9.442 72.080589 12.488 73.028252 14.848 74.930702 1.847 79.054161 1.34 81.069717 24.259001 83.085365 100.0 83.091095 1.7 83.09407 1.374 93.069771 3.396 95.085419 52.275002 97.101097 9.772 99.043716 1.382 100.111977 29.188999 109.101128 70.098 109.108658 1.045 118.122589 3.282 123.116882 6.042 153.091339 2.952 155.092224 1.057 155.106842 39.611 155.12178 1.05 165.16423 1.685 175.148697 1.371 237.185867 1.642 END IONS BEGIN IONS TITLE=CCMSLIB00010148642 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148642 SCANS=18918 55.054367 2.264 67.054375 4.334 69.070023 1.382 72.080742 1.245 73.028542 1.359 81.069969 11.976 83.085609 49.505001 95.085609 38.324001 97.101318 8.845 100.112198 50.391998 109.101357 86.766998 118.12278 6.636 123.116943 5.422 155.106918 13.403 165.16423 100.0 175.148651 1.039 237.185745 48.169998 310.275024 28.195 END IONS BEGIN IONS TITLE=CCMSLIB00010148643 PEPMASS=310.274 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=MCE-DRUG NAME=dicyclomine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148643 SCANS=18919 81.069923 2.788 83.085571 10.241 95.085571 9.021 97.101242 1.618 100.112144 21.856001 100.119736 0.811 109.101288 20.291 118.12278 2.577 123.117142 1.137 155.106995 0.859 165.164139 55.791 173.520035 0.874 237.185608 22.579 310.274841 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148644 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148644 SCANS=18920 61.010563 1.251 62.01844 1.103 79.021027 2.498 149.704514 0.46 149.710403 0.595 149.712402 0.768 149.715866 1.941 149.718307 1.519 149.7202 0.641 149.725357 0.503 149.727692 0.43 168.925201 1.699 173.520569 0.675 173.523712 0.922 173.526001 0.751 185.928024 0.592 186.935867 2.083 189.069778 0.39 191.07312 0.732 192.080994 0.454 196.920197 0.838 197.910004 0.617 203.073181 1.041 203.939285 0.71 204.081009 2.812 205.052399 0.71 205.088898 0.633 206.096527 0.357 212.897659 0.79 215.073273 0.433 216.081116 0.939 217.088943 0.664 218.096024 0.285 219.068222 1.203 220.076065 1.401 221.083755 0.724 228.928436 0.864 231.068008 0.544 232.076004 2.13 233.047562 0.304 233.083832 3.509 234.09166 4.79 235.063034 0.769 235.099442 3.264 236.07103 0.381 244.076035 0.712 245.083878 0.331 246.09169 2.002 247.06308 1.891 247.099518 2.203 248.070892 1.501 249.078659 3.258 250.086578 4.767 258.091614 0.462 259.06311 0.464 259.099426 0.726 260.070831 1.623 261.078613 1.336 262.086517 5.974 263.057892 1.435 263.09436 2.385 264.102203 6.89 272.071106 0.54 273.926422 3.706 274.086823 2.197 275.058228 0.993 275.094635 2.208 276.065704 0.578 276.1026 1.763 277.073792 3.614 278.081635 13.628 279.089478 4.007 279.126099 0.648 288.065979 2.021 289.073822 0.567 290.081665 3.522 291.089386 1.671 291.126495 3.426 292.097382 26.156 293.105408 5.343 294.076965 0.313 294.113129 33.637001 302.081635 0.636 303.053406 0.411 304.09729 6.022 305.105255 1.406 306.076874 0.836 307.085541 0.572 307.121674 2.511 308.087708 0.541 308.097748 0.704 308.129059 41.026001 316.061066 0.78 318.076385 8.169 320.088501 0.658 320.091888 11.788 320.129089 9.976 321.100037 5.627 322.10791 19.652 334.107758 2.532 336.085938 0.609 336.123474 40.889999 337.131317 13.809 337.177948 0.663 352.154541 100.0 352.255829 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010148645 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148645 SCANS=18921 61.010563 1.251 62.01844 1.103 79.021027 2.498 168.925201 1.699 173.519638 0.675 173.524826 0.839 173.52713 0.751 185.928024 0.592 186.935867 2.083 196.920197 0.838 197.910004 0.617 203.939285 0.71 212.897659 0.79 228.928436 0.864 235.099319 0.61 247.099762 1.067 249.077835 0.566 250.087479 1.037 263.094482 2.183 264.102234 5.058 273.926422 3.706 275.094818 2.208 276.102936 1.763 278.08194 4.206 279.08963 4.007 279.126099 0.648 291.089417 1.671 291.126495 3.426 292.097717 18.250999 293.105774 5.343 294.113312 33.637001 304.097443 3.453 305.105652 1.406 306.077118 0.836 307.085541 0.572 307.121765 2.511 308.087708 0.541 308.097748 0.704 308.129242 41.026001 320.088501 0.658 320.091858 9.743 320.129364 9.976 321.100281 5.627 322.108307 19.652 334.107758 2.532 336.085938 0.609 336.124054 40.889999 337.131744 13.809 337.177948 0.663 352.154541 100.0 352.255829 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010148646 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148646 SCANS=18922 61.01059 3.72 62.018505 2.789 79.021164 6.054 168.925217 5.05 173.524826 2.494 185.928024 1.76 186.935776 6.192 196.919861 2.493 203.939285 2.112 212.897659 2.349 235.099319 1.813 247.099762 3.172 249.077835 1.683 250.087479 3.082 263.094482 6.489 264.102234 15.038 275.094818 6.563 276.102936 5.242 278.08194 12.504 279.08963 11.911 279.126099 1.926 291.089417 4.967 291.126373 8.528 292.097656 54.257 293.105621 15.884 294.113251 100.0 304.097443 10.264 305.105652 4.179 306.077118 2.486 307.085541 1.701 307.121857 4.438 308.087708 1.608 308.128906 53.790001 320.091858 28.965 320.129456 22.514 321.10025 16.73 322.108032 26.646 334.107758 7.528 336.123718 68.386002 END IONS BEGIN IONS TITLE=CCMSLIB00010148647 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148647 SCANS=18923 79.020699 0.932 173.519638 0.675 228.928436 0.864 273.926422 3.706 308.128876 0.781 336.124176 0.925 337.131073 5.777 352.15448 100.0 352.255829 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010148648 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148648 SCANS=18924 61.010517 1.847 62.018387 2.688 79.021034 6.088 168.925171 1.49 173.52713 1.832 186.936005 3.144 196.920685 1.429 197.910004 1.503 291.126587 8.352 292.098236 5.112 293.106171 4.747 294.113678 15.269 307.121735 6.122 308.097748 1.717 308.129425 100.0 320.088501 1.603 320.129272 24.316 321.100433 5.056 322.108429 47.901001 336.085938 1.483 336.124268 99.669998 337.132019 33.66 337.177948 1.616 352.155548 13.153 END IONS BEGIN IONS TITLE=CCMSLIB00010148649 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148649 SCANS=18925 186.935379 3.591 263.094635 8.165 264.101898 14.391 275.094788 8.511 276.103394 6.966 278.081635 15.773 279.089417 10.566 291.089233 5.124 291.126221 11.307 292.097382 55.396999 293.105408 16.434 294.112976 100.0 304.097351 9.644 305.106323 4.407 307.122131 5.414 308.12854 56.327999 320.091614 33.470001 320.129333 22.784 321.100098 15.043 322.107849 27.509001 334.1073 9.034 336.123383 76.392998 END IONS BEGIN IONS TITLE=CCMSLIB00010148650 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148650 SCANS=18926 273.925568 0.611 308.127869 0.61 336.12439 0.925 337.130768 5.544 352.154388 100.0 352.255829 0.839 END IONS BEGIN IONS TITLE=CCMSLIB00010148651 PEPMASS=352.154 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=MCE-DRUG NAME=Palmatine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148651 SCANS=18927 79.021027 1.305 173.52713 1.945 291.126556 8.871 292.098328 4.48 293.10611 4.143 294.113647 13.314 307.121826 4.847 308.129395 78.586998 320.088501 1.703 320.129181 19.062 321.100494 3.59 322.108368 40.945999 336.085999 1.348 336.124207 100.0 337.131989 31.847 337.177948 1.716 352.155487 13.497 END IONS BEGIN IONS TITLE=CCMSLIB00010148652 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148652 SCANS=18928 41.026108 0.744 42.03392 9.049 43.04174 0.881 44.049503 1.498 55.041706 0.287 56.049477 11.979 58.061108 0.505 58.064999 100.0 58.068279 3.885 58.071724 0.915 70.065071 11.301 72.080803 0.359 83.06041 0.741 84.068092 1.214 97.075989 1.247 98.083824 0.673 99.091568 24.472 99.095573 0.219 100.099258 31.364 100.106438 0.581 100.111168 0.552 101.107002 0.573 131.060516 0.2 149.706039 0.29 149.715591 1.223 149.720657 0.457 149.729599 0.287 149.736328 0.183 154.061096 0.298 155.060455 0.35 156.055862 0.21 158.04744 0.198 158.071518 0.204 159.055481 0.278 163.053741 0.571 166.097198 0.502 170.071426 0.218 171.079361 0.493 173.517303 0.667 173.519516 0.703 173.521942 0.516 173.524643 0.797 173.530273 0.597 183.055573 0.286 186.06636 0.217 197.082565 0.335 198.06662 0.206 198.090134 0.336 199.074493 0.235 211.05069 0.339 211.061859 0.647 212.069595 0.427 213.077301 0.33 225.077515 1.644 226.085342 0.486 227.092834 0.21 239.05661 0.393 253.072342 0.872 254.0802 1.169 255.124481 1.619 267.087799 0.203 282.111053 0.444 283.119568 9.939 283.155457 0.21 284.127472 0.248 285.135071 0.293 299.114349 0.917 311.150909 3.146 312.158356 0.246 475.212555 12.956 END IONS BEGIN IONS TITLE=CCMSLIB00010148653 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148653 SCANS=18929 42.033783 0.586 44.049351 0.992 56.04929 5.694 58.061108 0.505 58.064907 100.0 58.068359 3.885 58.071724 0.915 70.064835 5.888 84.067841 1.092 97.075859 0.928 98.083702 0.568 99.091408 24.472 100.099243 31.364 100.106438 0.581 100.111168 0.552 101.107002 0.573 163.053741 0.571 166.097076 0.502 173.517303 0.667 173.519516 0.703 173.530273 0.597 254.080154 1.066 255.124725 1.217 282.110626 0.444 283.11969 7.27 299.114349 0.917 311.151062 3.146 475.212555 12.956 END IONS BEGIN IONS TITLE=CCMSLIB00010148654 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148654 SCANS=18930 42.033783 0.586 44.04929 0.959 56.049267 5.694 58.064877 100.0 58.068367 3.885 58.071705 0.915 70.064804 5.888 84.067825 1.092 97.075829 0.545 99.091347 9.321 100.099182 8.835 101.106934 0.528 166.097076 0.502 173.517303 0.667 173.530853 0.521 254.080154 1.066 255.124725 1.217 282.110199 0.44 283.119629 7.27 299.113831 0.917 311.150513 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010148655 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148655 SCANS=18931 58.064877 10.029 99.091286 14.797 100.099098 24.725 173.520401 5.428 173.529755 4.606 475.212524 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148656 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148656 SCANS=18932 44.049408 1.211 56.04932 4.612 58.061108 0.617 58.064945 100.0 58.068344 3.048 58.071751 0.9 70.064873 5.43 84.067879 0.737 97.075882 1.133 98.083702 0.693 99.091438 29.886999 100.099274 38.303001 100.106438 0.709 100.111168 0.674 101.107063 0.699 163.053741 0.697 173.518448 0.714 282.111053 0.542 283.11972 5.997 299.11496 0.917 311.151154 3.842 475.213715 0.618 END IONS BEGIN IONS TITLE=CCMSLIB00010148657 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148657 SCANS=18933 42.033783 0.586 44.04929 0.959 56.049252 5.694 58.064861 100.0 58.068371 3.885 58.069981 2.743 58.071705 0.915 58.07365 0.616 70.064789 5.888 84.067825 1.092 97.075829 0.545 99.091316 9.321 100.099159 8.835 101.106934 0.528 166.097076 0.502 173.530853 0.521 254.080154 1.066 255.124725 1.217 282.110199 0.44 283.119598 7.27 299.113831 0.917 311.150513 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010148658 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148658 SCANS=18934 58.064827 10.029 99.091202 14.797 100.09903 24.725 173.520401 5.428 475.212158 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148659 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=MCE-DRUG NAME=Sildenafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nn(C)c2c1nc(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)[nH]c2=O 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=3 SPECTRUMID=CCMSLIB00010148659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148659 SCANS=18935 44.049408 1.211 56.049316 4.612 58.061108 0.617 58.064934 100.0 58.068344 3.048 58.070065 2.492 58.071751 0.9 70.064873 5.43 84.067879 0.737 97.075829 1.133 98.083702 0.693 99.091423 29.886999 100.099258 38.303001 100.106438 0.709 100.111168 0.674 101.107063 0.699 163.053741 0.697 173.518585 0.714 282.111053 0.542 283.119659 5.997 299.11496 0.917 311.151062 3.842 475.213715 0.618 END IONS BEGIN IONS TITLE=CCMSLIB00010148660 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148660 SCANS=18936 41.038685 4.103 42.033932 4.575 43.041767 0.108 43.054321 0.177 44.049549 2.932 44.979454 0.084 50.015186 0.274 51.022984 8.155 53.038654 6.213 54.033894 0.642 54.046463 0.306 55.041729 0.752 55.054287 1.695 56.049541 0.962 57.057369 0.604 58.065125 1.109 63.022957 0.29 65.038612 3.26 66.04644 0.854 67.041695 1.714 67.054222 3.671 68.049507 6.078 69.05735 0.131 69.069908 0.251 70.060822 0.191 70.065079 17.077 70.069649 0.256 70.071892 0.293 71.07299 0.249 75.022949 0.22 77.038589 6.873 78.033867 0.222 79.054207 20.884001 79.056328 0.307 79.05928 0.211 80.049515 4.068 81.033485 0.183 81.05735 4.124 81.069862 16.768999 81.072098 0.272 82.065155 10.641 83.073006 0.418 83.085419 0.381 84.080765 3.505 90.033844 1.055 91.05426 7.76 92.04953 0.095 92.062149 0.127 93.05735 0.133 93.069962 0.123 94.065193 1.427 95.049156 13.368 95.052719 0.154 95.073029 0.29 95.085617 0.407 96.044434 0.351 96.077171 0.103 96.080811 24.313999 96.084457 0.201 97.088631 12.767 102.033806 0.529 103.041679 0.262 104.0495 21.535999 104.052666 0.212 105.044746 2.006 105.069893 0.619 107.085503 1.86 108.080864 0.372 109.064842 0.278 109.075737 0.233 109.088654 0.27 109.101166 0.931 110.096458 1.252 112.112038 3.554 116.036987 0.105 118.065186 0.115 120.044456 0.493 123.104301 0.136 129.044785 0.667 130.040024 0.534 131.060471 1.538 136.112244 0.097 138.102875 0.319 138.121475 0.53 138.127747 100.0 138.130508 1.619 138.134094 0.857 138.137207 1.04 138.140335 0.209 138.147003 0.408 138.152817 0.444 143.047775 0.095 149.704239 0.195 149.714432 0.277 149.717392 0.264 158.071442 0.428 159.045273 0.114 159.047623 0.358 159.055405 58.431999 159.063263 0.33 159.065323 0.147 173.521454 0.212 173.524063 0.23 176.082031 0.874 177.066208 4.3 282.161072 0.44 313.202759 30.016001 313.287384 0.186 END IONS BEGIN IONS TITLE=CCMSLIB00010148661 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148661 SCANS=18937 42.033802 0.63 44.049461 2.263 53.038631 0.354 55.054153 1.108 56.049412 0.385 58.065033 1.595 67.0541 3.69 68.049347 0.577 70.060822 0.342 70.064987 30.642 70.069649 0.459 70.071892 0.525 79.054085 17.858999 79.05928 0.379 81.069717 13.965 82.065041 2.211 83.085342 0.684 84.080658 3.533 91.054085 1.195 94.065224 0.358 95.048973 0.506 95.085739 0.371 96.080658 8.493 97.088478 8.261 104.049522 0.325 105.069809 0.592 107.085457 3.338 109.064781 0.481 109.075737 0.418 109.101082 1.671 110.096405 1.963 112.111977 6.377 138.102875 0.573 138.12767 100.0 138.137207 1.865 138.140335 0.375 138.147003 0.732 138.152817 0.797 149.704239 0.349 159.055496 28.533001 173.521454 0.38 176.082031 1.568 177.066269 7.715 282.161072 0.79 313.202759 53.858002 313.287384 0.334 END IONS BEGIN IONS TITLE=CCMSLIB00010148662 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148662 SCANS=18938 42.033802 1.415 44.049461 5.084 53.038631 0.795 55.054153 2.489 56.049412 0.866 58.065048 3.583 67.0541 8.289 68.049347 1.297 70.064995 68.828003 70.069649 1.032 70.071892 1.18 79.054092 40.113998 79.05928 0.851 81.069733 31.367001 82.065041 4.965 83.08532 1.536 84.080658 7.935 91.054085 2.683 94.065224 0.804 95.048973 1.135 95.085739 0.832 96.080658 19.077999 97.088486 18.556 104.049522 0.73 105.069809 1.329 107.085503 5.303 109.064781 1.08 109.10112 2.835 110.096466 4.409 112.112022 9.561 138.127792 100.0 138.136902 1.776 159.055542 64.089996 173.521454 0.853 177.066315 17.329 END IONS BEGIN IONS TITLE=CCMSLIB00010148663 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148663 SCANS=18939 109.075638 0.656 112.111565 0.966 138.12738 64.889 138.138504 0.627 149.704239 0.648 159.055099 0.934 282.160034 1.279 313.202698 100.0 313.287384 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010148664 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148664 SCANS=18940 44.049465 1.024 58.064991 0.635 67.0541 1.63 70.060822 0.342 70.06498 13.419 79.05407 9.141 81.069702 7.454 82.065025 0.617 83.085388 0.344 84.080666 1.319 96.08065 4.801 97.08847 3.712 107.085419 3.338 109.075821 0.418 109.101051 1.671 110.096313 1.232 112.111984 6.377 138.102875 0.573 138.127716 100.0 138.1371 1.865 138.140335 0.375 138.147003 0.732 138.152817 0.797 159.055435 21.355 176.082031 1.568 177.066223 6.086 282.161957 0.79 313.203583 3.051 END IONS BEGIN IONS TITLE=CCMSLIB00010148665 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148665 SCANS=18941 42.033802 1.415 44.049458 5.084 53.038631 0.795 55.054153 2.489 56.049412 0.866 58.065048 3.583 67.054108 8.289 68.049347 1.297 70.064995 68.828003 70.069649 1.032 70.071892 1.18 79.0541 40.113998 79.05928 0.851 81.069733 31.367001 82.065025 4.965 83.08532 1.536 84.08065 7.935 91.05407 2.683 94.065224 0.804 95.048973 1.135 95.085739 0.832 96.080666 19.077999 97.088486 18.556 104.049522 0.73 105.069809 1.329 107.08548 5.303 109.064781 1.08 109.10112 2.835 110.096466 4.409 112.112007 9.561 138.127777 100.0 138.136902 1.776 159.055511 64.089996 177.066315 17.329 END IONS BEGIN IONS TITLE=CCMSLIB00010148666 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148666 SCANS=18942 109.075638 0.656 112.111565 0.966 138.127365 64.889 138.138504 0.627 159.055099 0.934 282.160034 1.279 313.202667 100.0 313.287384 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010148667 PEPMASS=313.202 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=MCE-DRUG NAME=granisetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148667 SCANS=18943 44.049465 1.024 58.064991 0.635 67.0541 1.63 70.060822 0.342 70.064972 13.419 79.054085 9.141 81.069702 7.454 82.065025 0.617 83.085388 0.344 84.080666 1.319 96.08065 4.801 97.08847 3.712 107.085434 3.338 109.075821 0.418 109.101051 1.671 110.096313 1.232 112.111977 6.377 138.102875 0.573 138.127716 100.0 138.1371 1.865 138.147003 0.732 138.152817 0.797 159.05542 21.355 176.082031 1.568 177.066208 6.086 282.161957 0.79 313.203522 3.051 END IONS BEGIN IONS TITLE=CCMSLIB00010148668 PEPMASS=141.066 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=MCE-DRUG NAME=gaboxadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]oc2c1CCNC2 INCHI=InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) INCHIAUX=ZXRVKCBLGJOCEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148668 SCANS=18944 40.03083 0.603 41.038555 2.306 42.01012 0.308 42.033859 10.377 43.017864 4.79 44.013069 0.703 44.979259 1.434 46.9949 1.849 48.990692 0.884 53.038517 0.956 54.010048 0.88 55.017769 1.682 56.049408 1.373 57.934593 0.572 58.932499 1.204 61.010414 1.117 62.01833 0.633 62.989674 0.644 63.006283 0.76 63.997589 1.177 65.993385 1.358 66.033745 0.769 68.025658 0.58 68.049301 10.284 69.033318 3.221 79.020935 1.096 81.016792 2.71 84.04425 4.204 96.044258 1.68 97.007584 0.6 97.028267 1.422 112.039185 11.362 117.969566 0.8 124.039162 42.507999 124.047386 0.766 124.04995 0.573 133.496765 1.067 141.065796 100.0 141.091156 0.745 141.113525 1.236 142.974808 0.861 END IONS BEGIN IONS TITLE=CCMSLIB00010148669 PEPMASS=141.066 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=MCE-DRUG NAME=gaboxadol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]oc2c1CCNC2 INCHI=InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) INCHIAUX=ZXRVKCBLGJOCEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148669 SCANS=18945 41.038517 2.306 42.033772 3.84 43.01775 1.739 44.01302 0.703 44.979259 1.434 46.9949 1.849 48.990692 0.884 53.038471 0.956 55.017685 1.682 56.049355 1.373 57.934593 0.572 58.932499 1.204 61.010414 1.117 62.01833 0.633 62.989674 0.644 63.006283 0.76 63.997589 1.177 65.993385 1.358 66.033569 0.639 68.049255 10.284 69.033287 3.221 79.020935 1.096 81.016792 2.71 84.044197 4.204 96.044159 1.68 97.007584 0.6 97.028221 1.422 112.039162 11.362 117.969566 0.8 124.039162 42.507999 124.047386 0.766 124.04995 0.573 133.496765 1.067 141.065796 100.0 141.091156 0.745 141.113525 1.236 142.974808 0.861 END IONS BEGIN IONS TITLE=CCMSLIB00010148670 PEPMASS=141.066 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=MCE-DRUG NAME=gaboxadol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]oc2c1CCNC2 INCHI=InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) INCHIAUX=ZXRVKCBLGJOCEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148670 SCANS=18946 41.038513 65.026001 42.033749 100.0 43.01775 49.032001 44.01302 19.827999 44.979259 40.442001 46.9949 52.150002 48.990692 24.943001 55.017632 20.914 56.049343 38.723999 57.934593 16.117001 58.932503 33.944 61.010422 17.514999 62.01833 17.860001 62.989677 18.174 63.006325 21.434999 65.993324 38.289001 66.033569 18.034 68.049232 86.997002 81.016891 17.957001 84.044159 37.130001 97.007584 16.924999 112.039093 15.169 142.974808 24.280001 END IONS BEGIN IONS TITLE=CCMSLIB00010148671 PEPMASS=141.066 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=MCE-DRUG NAME=gaboxadol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]oc2c1CCNC2 INCHI=InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) INCHIAUX=ZXRVKCBLGJOCEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148671 SCANS=18947 41.038525 7.412 42.033772 15.149 53.038486 3.773 55.017708 6.634 56.049377 3.294 58.932495 2.868 61.01041 4.408 62.989666 2.023 63.006229 2.31 63.997581 4.643 65.99353 2.188 68.049255 40.571999 69.033287 12.707 79.020988 4.324 81.016815 9.342 84.044205 16.586 96.044144 5.451 97.028221 3.627 112.039177 38.166 124.039169 75.042 124.04995 2.26 141.065842 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148672 PEPMASS=141.066 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=MCE-DRUG NAME=gaboxadol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]oc2c1CCNC2 INCHI=InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) INCHIAUX=ZXRVKCBLGJOCEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148672 SCANS=18948 41.038506 1.109 42.033802 2.269 53.038452 0.672 55.017685 1.55 63.997601 0.576 68.049271 7.624 69.033287 2.712 79.020859 0.808 81.016754 2.71 84.044212 2.039 96.044174 1.68 97.028221 1.422 112.039154 11.362 117.969566 0.8 124.039154 42.507999 124.047386 0.766 133.496765 1.067 141.065781 100.0 141.091156 0.745 141.113525 1.236 END IONS BEGIN IONS TITLE=CCMSLIB00010148673 PEPMASS=382.168 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=MCE-DRUG NAME=azelastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148673 SCANS=18949 41.038662 5.117 42.033901 4.721 42.461742 0.129 42.464069 0.165 43.041718 0.55 43.054283 0.076 44.049522 5.678 51.022976 0.11 53.038574 0.766 54.033913 0.053 55.041668 0.08 55.054253 2.408 56.049511 0.751 56.062069 0.07 57.057339 0.177 58.065094 43.955002 58.068108 0.428 58.071575 0.179 65.038589 0.114 66.046402 0.078 67.041634 0.109 67.054192 0.133 68.049461 1.628 69.057281 0.429 69.069817 1.392 70.065079 3.348 76.030739 0.046 77.038544 0.386 79.054123 1.737 80.049454 0.053 81.057259 0.059 81.069748 3.142 82.065109 1.506 83.072945 0.642 83.085625 0.089 84.080673 3.728 89.038567 0.052 94.065239 0.044 95.04911 0.522 96.080742 0.438 97.088562 1.021 102.046371 0.358 103.054184 1.904 105.044708 0.084 110.096375 0.283 112.102089 0.044 112.107498 0.116 112.111961 100.0 112.115578 1.18 112.117905 0.284 112.120064 0.877 112.123253 0.059 112.125931 0.612 112.129959 0.434 112.13549 0.143 125.015228 1.011 131.049164 0.194 131.060394 0.19 149.703735 0.062 149.705978 0.057 149.711609 0.098 149.713623 0.1 149.716309 0.236 149.721115 0.092 149.728271 0.063 159.055328 1.98 173.523788 0.142 173.526596 0.132 271.063965 0.729 382.168274 8.645 END IONS BEGIN IONS TITLE=CCMSLIB00010148674 PEPMASS=382.168 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=MCE-DRUG NAME=azelastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148674 SCANS=18950 42.033794 0.495 42.461742 0.268 42.464069 0.345 44.049404 2.599 53.038418 0.413 55.054111 0.634 56.049538 0.194 58.064964 34.778999 58.068432 0.893 58.071732 0.373 69.069649 0.853 70.064926 2.052 79.054001 2.865 81.069672 6.554 82.06501 0.278 84.080536 5.72 95.049072 0.194 97.088333 0.384 103.054047 0.326 110.096176 0.305 112.111847 100.0 112.12001 1.829 112.125931 1.277 112.129959 0.906 112.13549 0.299 125.015182 0.812 159.055313 1.813 173.523148 0.275 173.526596 0.275 271.064087 1.521 382.168274 18.032 END IONS BEGIN IONS TITLE=CCMSLIB00010148675 PEPMASS=382.168 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=MCE-DRUG NAME=azelastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148675 SCANS=18951 42.033794 0.809 44.049412 4.252 53.038418 0.676 55.054085 1.037 56.049538 0.317 58.064968 56.905998 58.068447 1.461 58.070095 1.24 58.071732 0.61 69.069664 1.395 70.064926 3.357 79.054008 4.688 81.069672 10.723 82.06501 0.456 84.080551 9.359 95.049072 0.318 97.088333 0.628 103.054047 0.533 110.096268 0.5 112.111908 100.0 112.12001 1.749 112.126068 1.17 112.130081 0.95 112.135345 0.331 125.015182 1.328 159.055359 2.966 173.523148 0.422 271.064178 1.198 END IONS BEGIN IONS TITLE=CCMSLIB00010148676 PEPMASS=382.168 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=MCE-DRUG NAME=azelastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148676 SCANS=18952 42.461742 0.753 42.464069 0.969 58.064869 0.933 84.080421 0.944 112.111626 100.0 112.120468 2.202 112.125443 1.676 112.129616 0.921 173.526596 0.773 382.168274 50.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010148677 PEPMASS=382.168 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=MCE-DRUG NAME=azelastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148677 SCANS=18953 44.049393 1.688 55.054192 0.217 58.064964 16.792 58.068398 0.381 58.070084 0.365 69.069603 0.394 70.064926 0.945 79.053978 0.907 81.069664 4.549 84.080528 3.938 110.096054 0.229 112.111885 100.0 112.11982 1.829 112.126076 1.277 112.130005 0.906 112.13559 0.299 159.055145 0.489 173.523148 0.275 271.064056 1.521 END IONS BEGIN IONS TITLE=CCMSLIB00010148678 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148678 SCANS=18954 41.026081 0.099 42.033916 0.113 50.015141 0.947 51.022957 8.706 52.018223 8.274 52.030769 0.25 53.038616 1.215 55.017891 0.065 62.015083 0.075 63.022919 0.424 64.030746 0.174 65.038574 0.307 66.046402 0.669 67.041725 0.064 74.015045 0.545 75.022896 1.099 76.030708 0.974 77.038551 4.992 78.033791 0.099 78.046371 3.66 79.02903 0.069 79.054214 0.842 80.049454 0.051 81.033455 0.058 86.015091 0.056 87.022873 0.128 88.018143 0.055 88.030769 0.056 89.038559 11.578 89.041145 0.153 90.046402 17.697001 90.049118 0.254 91.054199 0.395 94.041435 0.05 95.049118 14.1 95.051903 0.16 96.044373 0.184 98.015053 0.143 100.030647 0.051 101.038628 0.133 102.046371 5.854 103.054199 19.084 103.057457 0.212 104.049446 1.057 105.033508 0.077 105.044716 2.113 106.065132 2.04 114.033875 0.07 115.041649 0.363 115.054268 0.342 116.0495 0.358 117.057289 1.373 117.069908 0.14 118.052681 0.049 118.065216 0.117 119.049133 0.32 122.036255 0.129 125.038551 0.044 126.046394 0.996 127.05423 2.181 128.049545 0.442 128.062027 22.136999 128.06427 0.298 128.067642 0.155 129.044724 0.298 129.057327 0.298 129.069885 0.941 130.058929 0.129 130.065125 22.073999 130.070877 0.182 131.060333 0.088 131.072952 0.069 133.052261 0.102 140.049606 0.16 142.052673 1.422 145.06485 3.614 146.060059 0.218 149.712814 0.068 149.716293 0.134 155.060394 1.832 156.068253 0.985 157.057709 0.07 157.063675 0.197 157.066162 0.28 157.069748 0.486 157.07608 100.0 157.083725 0.726 157.085846 0.198 157.09227 0.06 157.096619 0.054 157.106705 0.26 158.079453 0.046 173.517136 0.124 173.521179 0.181 173.526505 0.18 173.529892 0.129 479.152618 0.202 END IONS BEGIN IONS TITLE=CCMSLIB00010148679 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148679 SCANS=18955 89.038597 0.221 90.046326 0.448 95.048904 0.372 103.054092 2.124 117.057114 0.243 127.054115 0.66 128.061951 7.391 129.069839 1.128 130.065125 6.324 142.053421 0.239 145.064835 1.985 155.060349 1.028 156.068192 0.297 157.076126 100.0 157.106705 0.619 173.517136 0.295 173.521179 0.431 173.526505 0.43 173.529892 0.306 479.152618 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00010148680 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148680 SCANS=18956 89.038597 0.261 90.046326 0.529 95.048904 0.439 103.054092 2.505 117.057114 0.286 127.054115 0.779 128.061951 8.719 129.069839 1.331 130.065125 7.46 142.053421 0.281 145.064835 2.342 155.060349 1.212 156.068192 0.35 157.076096 100.0 157.106552 0.635 173.517334 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010148681 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148681 SCANS=18957 157.076126 100.0 157.106628 0.6 173.526505 0.43 173.529892 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010148682 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148682 SCANS=18958 157.076126 100.0 157.106918 0.678 173.516953 0.323 173.521179 0.472 479.152618 0.526 END IONS BEGIN IONS TITLE=CCMSLIB00010148683 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148683 SCANS=18959 89.038597 0.261 90.046326 0.529 95.048904 0.439 103.054077 2.505 117.057114 0.286 127.054115 0.779 128.061951 8.719 129.069839 1.331 130.065109 7.46 142.053421 0.281 145.064835 2.342 155.060349 1.212 156.068192 0.35 157.076096 100.0 157.106552 0.635 173.517334 0.315 END IONS BEGIN IONS TITLE=CCMSLIB00010148684 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148684 SCANS=18960 157.076141 100.0 157.106628 0.6 173.526505 0.43 END IONS BEGIN IONS TITLE=CCMSLIB00010148685 PEPMASS=479.15 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=MCE-DRUG NAME=Omidenepag [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31) INCHIAUX=YHGSTSNEOJUIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148685 SCANS=18961 157.076126 100.0 157.106918 0.678 173.521179 0.472 479.152618 0.526 END IONS BEGIN IONS TITLE=CCMSLIB00010148686 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148686 SCANS=18962 46.992847 0.573 48.983982 1.27 51.004139 0.314 61.007271 0.753 61.979237 0.372 62.015095 0.933 62.963223 0.45 63.022942 0.248 64.011887 0.502 64.018158 0.651 64.030861 0.371 67.041649 0.773 72.983932 2.493 73.979149 0.604 74.003708 0.542 75.004066 0.774 77.026085 0.513 78.03392 0.477 80.013123 0.519 87.010323 0.896 88.011879 0.69 88.01815 4.797 91.041687 2.644 95.03656 6.774 96.044487 0.477 96.983932 2.207 97.979286 0.283 99.004097 0.302 99.010437 0.487 99.02298 0.243 102.033791 0.306 105.044701 0.301 106.028725 0.514 106.052544 0.428 108.024406 3.824 108.96508 0.268 108.983971 0.592 111.004074 0.606 111.047852 3.253 112.011879 1.439 112.039307 0.751 115.029053 2.418 116.049538 0.647 117.044777 0.256 118.008759 0.418 118.052605 5.509 122.986855 0.348 123.994827 6.549 124.019386 1.102 125.038689 0.26 126.034805 3.333 126.974541 0.283 130.02272 0.375 130.039917 0.299 131.029297 0.415 132.037003 0.633 133.044876 10.989 133.979279 1.498 134.04007 1.103 134.047577 0.381 135.055435 0.481 137.027191 3.178 138.014999 1.393 139.022827 14.206 140.049591 1.957 142.005341 0.705 144.001175 0.344 144.044434 2.041 145.032257 0.26 145.044968 0.363 146.0401 15.014 146.052704 1.763 146.980804 2.022 147.035309 0.431 147.047943 0.812 148.05571 2.543 149.708984 0.529 149.713913 0.868 149.716492 1.541 149.723373 0.518 149.730988 0.347 149.997955 7.517 150.035049 1.142 151.989853 0.623 152.014221 1.601 153.044785 6.13 153.985504 0.844 154.029144 0.472 154.040009 3.581 154.993362 0.366 155.060822 0.738 156.025543 0.45 156.996399 0.543 157.07576 0.629 158.040131 8.493 158.079697 0.621 158.98085 2.117 159.047943 4.259 160.032013 1.79 160.055801 9.803 161.027267 0.844 161.044907 0.928 162.035217 0.395 162.072281 0.564 163.055618 0.533 164.025543 0.648 164.05072 3.198 166.005508 1.681 166.021271 1.081 167.060547 0.507 168.008575 1.342 171.035461 0.251 171.055481 1.995 171.996231 0.501 172.043335 0.41 172.055923 1.669 173.051147 14.401 173.063751 1.103 173.515076 0.524 173.520081 0.91 173.521881 0.745 173.524185 1.098 173.526489 0.794 173.53009 0.783 173.991821 2.45 174.03186 0.322 174.035156 35.513 174.046738 0.449 174.975815 0.268 174.987305 0.344 175.030426 3.223 175.042969 0.87 175.066605 1.719 176.00766 4.537 176.991425 0.324 177.992996 11.407 178.066574 0.339 179.996323 0.344 181.039825 2.023 181.050995 0.286 181.99176 1.573 183.035522 1.468 186.035065 0.776 186.059082 0.295 187.042953 11.029 187.066956 0.805 188.050812 13.884 189.046051 0.499 190.066803 0.692 193.01651 33.064999 195.00621 1.128 195.055496 0.658 196.013748 3.118 199.030579 0.797 200.038513 0.255 200.050858 0.519 201.046051 6.434 201.058701 2.521 201.986771 50.458 202.03006 1.085 202.053848 0.753 209.034866 0.361 215.061905 3.014 216.045822 3.698 217.077591 0.705 219.056625 0.318 221.072632 4.395 222.060791 1.686 223.0504 0.496 228.033508 0.642 229.034302 0.285 229.041107 7.412 241.040863 0.678 242.04892 1.694 243.056793 6.867 244.088547 8.192 247.043839 0.283 247.051651 34.137001 252.027222 1.433 255.044342 0.311 261.067352 1.711 262.098846 1.77 270.045532 0.272 270.050446 0.564 270.053833 0.485 270.067688 100.0 270.081329 0.458 270.084656 0.684 275.04715 0.913 288.078308 16.912001 404.04306 0.98 424.048401 2.25 443.072418 0.862 465.073578 1.686 483.084473 15.643 END IONS BEGIN IONS TITLE=CCMSLIB00010148687 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148687 SCANS=18963 111.047852 7.664 118.05249 1.742 126.034912 3.82 148.055664 5.992 155.060822 1.738 157.07576 1.481 158.079697 1.463 160.055756 2.95 161.044983 2.185 162.072281 1.329 173.051147 3.77 173.515076 1.235 173.519562 2.145 173.52211 1.756 173.524124 2.586 173.53009 1.844 174.035233 6.37 175.066605 4.049 176.00766 10.689 187.043137 1.362 188.050858 7.469 190.066803 1.63 193.016632 21.334999 195.00621 2.658 196.013748 7.345 201.045715 2.482 201.986832 74.374001 215.062073 2.644 216.045715 4.009 217.077591 1.661 221.072632 10.354 222.060791 3.971 229.041397 2.96 243.056992 8.623 244.088547 19.298 247.051865 50.917999 252.027222 3.376 261.067566 2.859 262.098846 4.17 270.068085 100.0 275.047394 2.15 288.07843 23.485001 404.04306 2.309 424.048401 5.3 443.072418 2.031 465.073578 3.972 483.084473 36.853001 END IONS BEGIN IONS TITLE=CCMSLIB00010148688 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148688 SCANS=18964 157.07576 4.018 158.079697 3.969 173.52211 4.764 173.53009 5.004 196.013931 5.29 262.098022 6.527 270.068146 3.816 288.078308 57.297001 443.072418 5.511 483.084473 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148689 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148689 SCANS=18965 111.047852 10.305 118.05249 2.342 126.034912 5.136 148.055664 8.057 155.060822 2.337 160.055756 3.966 161.044983 2.938 162.072281 1.787 173.051147 5.069 173.524124 3.477 174.035233 8.565 175.066605 5.444 176.007629 14.372 187.043137 1.831 188.050858 10.043 190.066803 2.192 193.016602 17.177 195.00621 3.574 196.013733 4.175 201.045715 3.337 201.986832 100.0 215.062073 3.555 216.045715 5.39 217.077591 2.234 221.072723 13.921 222.060822 5.34 229.041397 3.98 243.056946 11.594 244.088608 17.339001 247.051926 68.461998 252.027222 4.539 261.067291 3.844 270.068268 89.551003 288.079407 2.481 404.043243 2.794 424.050232 2.385 END IONS BEGIN IONS TITLE=CCMSLIB00010148690 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148690 SCANS=18966 173.515076 1.235 173.519562 2.145 176.007721 2.778 193.016632 21.334999 196.013687 7.345 201.986832 38.201 221.07251 7.01 222.060715 1.763 243.057266 1.533 244.088516 19.298 247.051743 28.566999 261.068024 1.592 262.099335 4.17 270.067963 100.0 275.047394 2.15 288.078461 23.485001 404.042877 2.309 424.047791 5.3 465.073578 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010148691 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148691 SCANS=18967 157.07576 4.018 158.079697 3.969 173.52211 4.764 196.013931 5.29 262.098022 6.527 270.068146 3.816 288.078186 57.297001 443.072418 5.511 483.084259 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148692 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148692 SCANS=18968 111.047852 10.305 118.05249 2.342 126.034912 5.136 148.055664 8.057 155.060822 2.337 160.055756 3.966 161.044983 2.938 162.072281 1.787 173.051147 5.069 173.523315 3.477 174.035233 8.565 175.066605 5.444 176.00766 14.372 187.043137 1.831 188.051025 10.043 190.066803 2.192 193.016602 17.177 195.00621 3.574 196.013733 4.175 201.045715 3.337 201.986862 100.0 215.062073 3.555 216.045715 5.39 217.077591 2.234 221.072739 13.921 222.060822 5.34 229.041397 3.98 243.057129 11.594 244.088699 17.339001 247.051956 68.461998 252.027222 4.539 261.067291 3.844 270.068298 89.551003 288.079407 2.481 404.043243 2.794 424.050232 2.385 END IONS BEGIN IONS TITLE=CCMSLIB00010148693 PEPMASS=483.084 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=MCE-DRUG NAME=Regorafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148693 SCANS=18969 173.515076 1.235 176.007721 2.778 193.016724 21.334999 196.013855 7.345 201.986908 38.201 221.072556 7.01 222.060715 1.763 243.057266 1.533 244.088531 19.298 247.051834 28.566999 261.068024 1.592 262.099335 4.17 270.068054 100.0 275.047394 2.15 288.078644 23.485001 404.042877 2.309 424.048218 5.3 465.073578 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010148694 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148694 SCANS=18970 41.038651 1.454 44.049541 0.703 50.015148 0.454 51.022972 3.564 56.049362 0.646 58.994999 4.245 61.01067 0.484 62.015133 0.452 63.02293 3.783 65.038567 34.192001 74.005882 0.443 77.038567 1.208 79.054184 12.699 83.060165 2.135 84.044167 8.321 86.989883 0.342 88.021515 0.294 89.038651 0.294 91.05085 0.233 91.054161 100.0 91.056877 1.174 91.05983 1.146 91.064323 1.385 91.067123 0.956 95.049118 1.248 102.046463 0.208 104.016335 1.718 104.049416 1.506 105.044731 0.206 106.065048 3.763 107.049088 7.055 115.054161 2.02 118.065117 1.336 128.062073 0.646 129.065796 0.562 132.080887 0.575 135.044006 5.046 135.080383 3.324 137.041885 0.535 149.041962 3.406 149.705185 0.314 149.707687 0.39 149.713364 0.488 149.71608 1.052 149.719452 0.229 149.722839 0.467 149.729965 0.281 150.046463 1.075 150.054962 0.352 151.05426 0.561 152.062073 4.126 157.097076 3.83 158.060104 0.533 158.081146 1.236 163.075409 7.351 165.070038 0.875 166.068604 30.263 166.07756 0.254 167.085571 0.317 169.064911 0.974 173.514359 0.408 173.517197 0.646 173.520752 0.771 173.524185 0.918 173.526733 0.393 173.530167 0.659 173.532822 0.534 174.04657 0.288 175.054398 0.199 176.062225 5.299 177.069992 2.357 178.073029 0.227 178.07782 28.202 178.086441 0.259 179.060501 0.206 179.085663 34.771 179.094894 0.234 180.102097 6.115 181.100372 0.591 188.037582 0.812 189.070251 0.253 192.047501 0.549 194.062515 0.426 195.104492 0.335 196.112183 17.914 197.096161 0.594 225.091797 0.483 227.08902 0.846 232.097198 1.946 249.114639 0.273 253.122528 4.078 282.095184 7.124 299.120605 0.868 310.090393 1.973 333.127747 0.785 351.137512 4.98 356.132019 10.521 373.158966 6.405 530.231445 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010148695 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148695 SCANS=18971 56.049362 0.646 58.99482 0.502 65.038399 2.596 79.054047 1.081 83.060165 2.135 84.044167 8.321 91.054047 100.0 91.05983 1.146 91.064323 1.385 91.067123 0.956 104.016335 1.718 106.064964 3.763 107.048996 2.591 115.054047 2.02 129.065796 0.562 135.043945 4.701 135.080276 2.128 149.041946 3.406 157.097076 3.83 158.060104 0.533 158.081146 1.236 163.075394 5.99 166.068604 30.263 173.514359 0.408 173.517197 0.646 173.520493 0.771 173.524887 0.811 173.530167 0.659 173.532822 0.534 179.085678 11.226 180.102097 6.115 181.100372 0.591 188.037582 0.812 192.047501 0.549 194.062515 0.426 196.112335 3.136 197.096161 0.594 225.091797 0.483 227.08902 0.846 232.097198 1.946 253.122528 4.078 282.095215 7.124 299.120605 0.868 310.090393 1.973 333.127747 0.785 351.137512 4.98 356.132019 10.521 373.158966 6.405 530.231445 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010148696 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148696 SCANS=18972 56.049362 0.646 58.99482 0.502 65.038399 2.596 79.054047 1.081 83.060165 2.135 84.044151 8.321 91.053978 100.0 91.060036 1.146 91.064323 1.385 91.067123 0.956 106.064949 3.763 107.048996 2.591 115.054047 2.02 129.065796 0.562 135.043945 4.701 135.080276 2.128 149.041916 3.406 157.097107 3.044 158.081131 0.433 163.075394 4.3 166.068573 5.785 173.514359 0.408 173.517441 0.544 173.532822 0.534 179.085709 4.76 181.100372 0.591 196.112289 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010148697 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148697 SCANS=18973 84.04435 2.366 91.054176 100.0 91.059441 1.391 104.016403 4.012 106.065002 2.664 135.044022 0.993 149.042007 5.803 157.097046 8.947 158.060104 1.245 158.081055 2.888 163.075378 13.992 166.068542 70.689003 173.520493 1.8 173.524887 1.895 179.085587 26.222 180.102051 14.283 188.037216 1.896 192.047501 1.281 194.062515 0.996 196.112549 1.768 197.096161 1.387 225.091797 1.129 227.088913 1.976 232.097046 4.546 253.122269 9.525 282.09494 16.641001 299.120911 2.029 310.090088 3.076 333.128082 1.834 351.136902 6.814 356.131042 4.919 END IONS BEGIN IONS TITLE=CCMSLIB00010148698 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148698 SCANS=18974 91.054176 50.895 104.016228 6.312 149.041824 2.903 158.081345 2.723 163.075424 8.601 166.068695 100.0 173.516983 3.506 173.530167 3.578 179.085815 27.67 180.102173 23.056 188.038147 2.813 227.089157 3.889 232.097427 7.506 253.122849 18.311001 282.095642 22.035 299.120087 2.762 310.090607 10.714 333.127136 2.356 351.137878 27.041 356.132233 57.134998 373.158966 34.779999 530.231445 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010148699 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148699 SCANS=18975 56.049362 0.646 58.99482 0.502 65.038383 2.596 79.053986 1.081 83.060143 2.135 84.044136 8.321 91.05397 100.0 91.060005 1.146 91.064323 1.385 91.067123 0.956 106.064919 3.763 107.048988 2.591 115.054031 2.02 129.065796 0.562 135.0439 4.701 135.080307 2.128 149.041901 3.406 157.097168 3.044 158.081131 0.433 163.075378 4.3 166.068573 5.785 173.514359 0.408 173.532822 0.534 179.085724 4.76 181.100372 0.591 196.112228 3.136 END IONS BEGIN IONS TITLE=CCMSLIB00010148700 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148700 SCANS=18976 84.04435 2.366 91.054199 100.0 91.059441 1.391 104.016403 4.012 106.065025 2.664 149.042053 5.803 157.097107 8.947 158.060104 1.245 158.081146 2.888 163.075439 13.992 166.068588 70.689003 173.524887 1.895 179.085648 26.222 180.102112 14.283 188.037567 1.896 192.047501 1.281 194.062515 0.996 196.111954 1.768 197.096161 1.387 225.092194 1.129 227.088989 1.976 232.09729 4.546 253.122345 9.525 282.095032 16.641001 299.120697 2.029 310.090393 3.076 333.127258 1.834 351.137115 6.814 356.130981 4.919 END IONS BEGIN IONS TITLE=CCMSLIB00010148701 PEPMASS=530.232 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=MCE-DRUG NAME=Ezatiostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1 INCHIAUX=GWEJFLVSOGNLSS-WPFOTENUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148701 SCANS=18977 91.054245 50.895 104.016327 6.312 149.041824 2.903 158.081345 2.723 163.075531 8.601 166.068695 100.0 173.516983 3.506 179.085831 27.67 180.102127 23.056 188.038025 2.813 227.089233 3.889 232.097366 7.506 253.122711 18.311001 282.095398 22.035 299.120087 2.762 310.090424 10.714 333.127136 2.356 351.137512 27.041 356.131805 57.134998 373.158539 34.779999 530.231445 3.614 END IONS BEGIN IONS TITLE=CCMSLIB00010148702 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148702 SCANS=18978 40.018276 0.145 41.038616 1.108 42.033871 0.374 43.017883 0.158 44.049496 2.715 50.015095 0.142 51.022964 0.196 52.018192 0.241 53.002197 0.157 54.010006 0.232 55.017841 0.29 55.054211 0.152 56.049461 0.43 57.069847 3.066 58.065071 15.658 58.068344 0.291 59.049107 0.115 63.02293 0.328 64.018127 0.343 65.034248 0.121 65.038513 78.134003 65.040733 0.949 66.033768 1.028 68.049416 0.142 70.065041 1.236 72.080612 0.655 74.01506 0.105 74.096352 0.177 76.075592 0.494 83.049171 0.124 86.096321 1.09 90.033745 0.181 92.049393 45.120998 92.05204 0.583 93.033455 0.101 93.057144 0.323 100.111961 19.037001 100.115791 0.202 110.059959 7.469 111.043961 0.125 114.127609 1.776 120.0364 0.123 120.039162 0.626 120.044312 100.0 120.046722 1.612 120.049194 0.662 120.052986 0.971 120.064529 0.52 128.14325 0.76 130.12262 0.085 130.158859 0.245 132.138168 3.39 137.047089 0.258 142.158966 7.826 149.703278 0.105 149.711029 0.185 149.71402 0.306 149.716064 0.361 149.718826 0.16 149.726624 0.154 170.176743 0.102 170.190338 40.07 170.198914 0.251 173.522247 0.207 173.524979 0.264 178.079025 0.234 178.086319 42.540001 178.095459 0.342 178.097946 0.109 188.190887 0.16 188.200806 21.238001 307.238342 21.297001 END IONS BEGIN IONS TITLE=CCMSLIB00010148703 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148703 SCANS=18979 44.049419 1.754 57.069744 1.846 58.064976 18.535999 58.068344 0.482 65.038445 2.064 72.080475 0.742 86.096283 0.942 92.049301 8.881 93.05706 0.534 100.111908 20.118999 110.059891 3.131 114.127663 0.672 120.044304 100.0 120.052818 1.607 120.064529 0.86 128.143234 0.986 142.159027 12.137 170.19043 21.385 173.526199 0.406 178.08638 35.075001 188.201004 6.555 307.238342 35.240002 END IONS BEGIN IONS TITLE=CCMSLIB00010148704 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148704 SCANS=18980 44.049419 1.754 57.069744 1.846 58.064968 18.535999 58.068344 0.482 65.038445 2.064 72.080475 0.742 86.096283 0.942 92.049301 8.881 93.05706 0.534 100.11187 20.118999 110.059891 3.131 114.127663 0.672 120.044243 100.0 120.052818 1.607 120.064522 0.86 128.14328 0.986 142.158997 4.72 170.190292 1.532 173.526199 0.406 178.086411 2.74 188.200989 1.481 END IONS BEGIN IONS TITLE=CCMSLIB00010148705 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148705 SCANS=18981 58.065113 0.905 100.112061 5.953 120.044365 100.0 120.064545 0.716 128.143127 0.514 142.159027 13.883 170.19046 24.462999 178.086395 40.123001 188.201004 7.498 307.238251 7.368 END IONS BEGIN IONS TITLE=CCMSLIB00010148706 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148706 SCANS=18982 100.111893 1.601 120.044327 100.0 142.159058 9.382 170.190414 32.841999 178.086334 54.186001 188.201004 11.869 307.238373 88.848 END IONS BEGIN IONS TITLE=CCMSLIB00010148707 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148707 SCANS=18983 44.049419 1.754 57.069744 1.846 58.064972 18.535999 58.068344 0.482 65.038445 2.064 72.080475 0.742 86.096283 0.942 92.049309 8.881 93.05706 0.534 100.111877 20.118999 110.059891 3.131 114.127663 0.672 120.04425 100.0 120.052818 1.607 120.064522 0.86 128.14328 0.986 142.159012 4.72 170.190292 1.532 178.086411 2.74 188.200989 1.481 END IONS BEGIN IONS TITLE=CCMSLIB00010148708 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148708 SCANS=18984 58.065113 0.905 100.112083 5.953 120.04438 100.0 120.064545 0.716 128.143127 0.514 142.159042 13.883 170.190475 24.462999 178.086395 40.123001 188.201019 7.498 307.238342 7.368 END IONS BEGIN IONS TITLE=CCMSLIB00010148709 PEPMASS=307.238 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=MCE-DRUG NAME=butacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148709 SCANS=18985 100.111893 1.601 120.044357 100.0 142.159058 9.382 170.190414 32.841999 178.086319 54.186001 188.201004 11.869 307.23819 88.848 END IONS BEGIN IONS TITLE=CCMSLIB00010148710 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(S)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 INCHIAUX=GPKJTRJOBQGKQK-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148710 SCANS=18986 41.038612 4.022 44.049477 0.835 46.065109 0.246 53.002029 1.174 56.049435 1.252 58.06506 8.372 63.022884 0.633 65.038551 0.188 67.054092 0.543 69.069725 16.149 69.074287 0.253 69.076363 0.313 70.065071 0.914 72.080597 1.625 74.096313 8.312 79.041664 0.141 82.065071 0.119 84.080681 4.91 86.090324 0.233 86.096268 48.756001 86.098724 0.471 86.102386 0.582 86.10556 0.738 86.108398 0.526 87.02282 0.288 89.038498 0.417 98.096336 7.884 99.104156 0.164 100.111877 0.673 112.112015 1.474 113.038483 1.017 114.033714 0.182 114.127716 0.544 115.054176 0.929 116.049438 0.523 139.054169 1.723 140.049408 4.309 140.143372 1.018 142.132965 0.651 142.138214 0.519 142.152344 0.554 142.158997 100.0 142.161575 1.311 142.164383 0.657 142.168793 0.999 142.171127 0.115 142.179245 0.515 142.185287 0.719 142.192795 0.362 145.06485 0.2 149.712997 0.306 149.715424 0.6 149.719055 0.202 154.065155 0.882 155.060272 0.164 157.169937 2.199 164.049469 0.299 165.057358 0.2 166.065155 12.206 173.523773 0.522 173.525681 0.344 173.529694 0.287 179.060455 0.232 180.06839 0.18 181.076035 0.953 188.026154 0.183 193.076019 0.326 201.023041 0.126 201.034012 20.691999 209.08371 0.18 213.034088 0.356 214.041656 0.147 215.037216 0.757 215.049744 0.16 216.021194 0.225 216.045074 5.954 221.070938 0.281 227.037079 0.214 228.045212 0.578 229.029099 3.716 229.053177 0.588 235.086899 0.271 236.094818 0.587 239.037247 0.174 240.045074 2.045 241.052704 0.191 243.044571 0.122 243.06839 0.259 244.039963 1.376 244.05246 22.247 244.067017 0.163 253.052856 0.262 255.068207 0.126 256.039795 0.231 257.047974 1.375 258.054962 0.144 259.063446 8.067 269.047821 0.332 271.063782 2.626 283.063629 0.178 285.080231 0.346 327.126068 14.146 400.215729 7.4 END IONS BEGIN IONS TITLE=CCMSLIB00010148711 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(S)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 INCHIAUX=GPKJTRJOBQGKQK-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148711 SCANS=18987 41.038532 0.956 44.049381 0.425 46.065071 0.223 53.002029 1.174 56.049324 0.376 58.064949 3.841 67.054054 0.543 69.069664 16.149 69.074287 0.253 69.076363 0.313 72.080536 1.625 74.096291 8.312 84.080681 4.91 86.090324 0.233 86.096214 48.756001 86.102386 0.582 86.10556 0.738 86.108398 0.526 98.096291 5.168 100.111832 0.673 112.112 1.474 114.127747 0.544 140.143448 1.018 142.132965 0.651 142.138214 0.519 142.159027 100.0 142.169067 0.999 142.179245 0.515 142.185287 0.719 142.192795 0.362 157.169937 2.199 173.525024 0.333 173.529694 0.287 201.03418 2.369 216.021194 0.225 216.045258 5.954 228.045563 0.338 229.029388 1.365 229.053802 0.375 235.087189 0.271 236.095169 0.587 240.045258 1.75 244.05249 18.726999 257.048279 1.375 259.063751 8.067 269.047913 0.332 271.064026 2.626 285.080872 0.346 327.126312 14.146 400.215729 7.4 END IONS BEGIN IONS TITLE=CCMSLIB00010148712 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(S)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 INCHIAUX=GPKJTRJOBQGKQK-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148712 SCANS=18988 41.038532 1.961 44.049381 0.871 46.065071 0.458 53.002029 2.408 56.049324 0.771 58.064949 7.877 67.054054 1.114 69.069633 33.123001 69.074287 0.52 69.076363 0.643 72.080536 3.332 74.096207 13.805 84.080582 2.16 86.096169 100.0 86.10228 1.193 86.10556 1.514 86.108398 1.078 98.096214 10.6 100.111832 1.38 112.111916 3.024 114.127747 1.116 140.143341 0.736 142.15892 57.679001 142.168945 0.821 173.525024 0.682 201.03418 4.859 216.021194 0.462 216.045258 12.211 228.045563 0.693 229.029388 2.8 229.053802 0.768 235.087189 0.555 236.095169 1.203 240.045258 3.588 244.051071 10.269 257.048279 2.82 259.063751 16.546 269.047913 0.68 271.064056 5.385 285.080872 0.709 327.126953 3.652 END IONS BEGIN IONS TITLE=CCMSLIB00010148713 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(S)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 INCHIAUX=GPKJTRJOBQGKQK-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148713 SCANS=18989 69.069901 2.152 74.096443 4.898 84.080803 3.784 86.090324 0.233 86.096428 9.339 86.102646 0.245 98.096619 0.761 112.112396 0.376 140.143555 1.018 142.132965 0.651 142.138214 0.519 142.159119 100.0 142.179428 0.515 142.185516 0.719 142.192795 0.362 157.170059 0.37 173.529694 0.287 244.052719 18.193001 259.06366 3.257 271.063721 0.297 327.12619 14.146 400.215088 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010148714 PEPMASS=400.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(S)-quinacrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCC[C@H](C)Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2 INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 INCHIAUX=GPKJTRJOBQGKQK-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148714 SCANS=18990 69.069756 0.418 74.096275 13.033 84.080612 7.699 86.096268 1.943 98.096733 0.443 112.1119 0.39 140.143295 0.816 142.158936 100.0 142.169113 1.566 142.179031 0.685 142.184906 0.687 157.169922 3.447 244.052643 29.364 259.063873 2.179 327.126373 17.468 400.21579 11.603 END IONS BEGIN IONS TITLE=CCMSLIB00010148715 PEPMASS=440.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Saroglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 INCHIAUX=MRWFZSLZNUJVQW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148715 SCANS=18991 41.768299 0.187 44.979378 0.381 45.523945 0.188 45.776196 0.222 48.910774 0.359 68.979271 0.273 77.038559 0.228 78.033798 0.357 80.0494 0.184 86.096329 0.427 89.038521 0.444 90.046356 0.343 91.054153 0.54 94.064987 0.521 95.049072 0.348 96.044319 0.534 98.096069 0.64 102.04628 0.35 103.054153 0.88 104.049408 0.43 105.069427 0.49 113.038475 0.515 114.046371 0.546 115.054169 3.927 116.049438 0.242 116.061874 0.231 117.057259 0.579 117.069695 0.411 127.054176 0.284 128.049408 0.401 128.061981 1.767 129.057281 0.193 129.069778 0.343 130.065048 0.21 131.072815 0.224 132.056854 0.372 133.064697 3.929 137.04158 0.659 139.054184 17.870001 139.056458 0.264 140.049438 3.479 140.05748 0.563 140.061996 5.696 141.057251 0.316 141.065308 0.214 141.069824 1.768 142.065155 0.473 142.077728 1.101 142.158936 0.739 143.072906 1.776 144.080734 2.706 145.064758 0.529 146.018463 0.513 147.026215 1.115 149.059891 0.394 149.711411 0.694 149.71553 0.801 149.717239 0.577 150.049622 0.448 152.061996 1.623 153.057266 0.258 153.065384 0.176 153.069824 0.586 154.065033 2.511 154.077972 0.446 155.060349 0.224 155.072845 1.191 155.085449 0.287 156.080734 1.353 157.088547 1.801 158.09642 1.029 161.041901 0.235 163.054123 0.236 164.061874 0.192 165.057388 0.323 165.069916 1.182 166.06517 17.855 166.069473 0.215 167.062119 0.263 167.064545 0.426 167.069016 0.495 167.072968 71.970001 167.08075 0.454 167.085159 0.408 168.076385 1.783 168.080795 6.687 169.064835 0.267 169.079758 0.394 169.088638 2.783 170.096283 3.19 171.026413 0.315 171.104294 0.877 172.021591 0.473 173.029449 2.099 173.517548 0.594 173.52121 0.283 173.522888 0.699 173.525284 0.724 174.037094 0.187 179.072998 0.239 180.080887 6.076 181.084152 0.675 181.088654 3.504 182.087631 0.575 182.096497 82.068001 182.103897 0.385 182.106018 0.524 183.084702 0.46 183.100174 1.949 183.104309 100.0 183.113937 0.743 183.116669 0.275 184.021637 0.199 184.034286 0.215 184.103241 0.325 184.107849 0.562 184.112091 6.773 185.029465 0.461 185.120193 0.546 186.037247 3.835 187.045074 5.255 187.054321 0.236 187.057617 0.255 188.047806 0.217 188.052872 19.058001 189.059799 0.514 189.069946 0.256 190.062485 0.592 191.072937 0.182 196.112122 0.533 198.03714 0.257 198.12825 0.464 199.044998 0.396 200.052856 5.679 200.062134 0.213 201.060684 2.426 201.069839 0.196 202.068604 4.377 202.077744 0.742 202.081833 0.19 203.076385 19.601999 204.084122 0.925 213.070068 0.238 214.068588 1.217 215.076416 9.707 216.08429 11.601 226.077774 0.285 228.080734 0.184 229.092468 0.254 230.080124 0.323 230.09996 28.999001 230.126114 0.309 231.107803 18.400999 240.081085 0.271 241.088821 0.456 290.154236 0.57 319.157166 0.724 365.146484 0.331 366.152161 3.151 440.188965 11.399 END IONS BEGIN IONS TITLE=CCMSLIB00010148716 PEPMASS=440.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Saroglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 INCHIAUX=MRWFZSLZNUJVQW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148716 SCANS=18992 48.910774 0.976 86.096329 1.159 91.054085 1.468 94.064987 1.415 98.096069 1.74 105.069427 1.332 133.064697 10.675 137.04158 1.791 141.069733 1.268 142.077728 2.991 142.158936 2.008 145.064911 1.299 149.059891 1.071 149.711411 1.886 150.049622 1.216 154.077972 1.212 155.072708 1.609 156.080643 1.863 157.088547 4.892 158.09642 2.797 167.072815 2.239 168.080658 7.31 169.088501 6.034 170.096237 8.667 171.104477 0.827 173.517548 1.614 173.525864 1.968 181.088486 3.302 182.09642 45.616001 183.084702 1.249 183.104309 100.0 184.111832 14.169 185.120193 1.484 187.045013 1.653 188.052811 20.82 189.059372 1.397 190.062485 1.608 196.112122 1.449 198.12825 1.261 200.052582 2.484 201.060379 1.889 202.068649 5.845 203.076477 26.267 204.084015 1.771 214.068497 1.101 215.076431 13.258 216.084366 25.448999 230.100098 30.391001 230.126114 0.841 231.107986 19.268999 290.154236 1.549 319.157166 1.967 365.146484 0.899 366.152161 8.561 440.188965 30.973 END IONS BEGIN IONS TITLE=CCMSLIB00010148717 PEPMASS=440.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Saroglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 INCHIAUX=MRWFZSLZNUJVQW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148717 SCANS=18993 86.096329 1.686 91.054085 2.136 94.064865 2.058 98.096191 1.87 105.069427 1.937 133.064529 14.058 137.04158 2.605 141.069733 1.845 142.077591 4.35 145.064545 1.89 150.049622 1.769 154.077972 1.763 155.072708 2.341 156.080643 2.71 157.088409 7.116 158.096252 3.651 167.072815 3.257 168.080475 10.632 169.088409 8.776 170.096176 12.607 173.518204 2.347 181.088257 3.265 182.096375 66.348999 183.104172 100.0 184.111649 14.858 187.045013 2.404 188.052765 30.283001 189.059372 2.032 200.052582 3.613 201.060379 2.747 202.068573 8.501 203.07637 38.206001 204.08429 1.905 214.068497 1.601 215.07637 19.284 216.08432 37.015999 230.099991 44.202999 231.107849 14.524 END IONS BEGIN IONS TITLE=CCMSLIB00010148718 PEPMASS=440.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Saroglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 INCHIAUX=MRWFZSLZNUJVQW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148718 SCANS=18994 48.910774 3.151 98.095863 3.855 149.711411 6.089 173.516495 3.232 183.10376 15.158 230.099731 7.67 366.151245 6.023 440.188965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148719 PEPMASS=440.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Saroglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 INCHIAUX=MRWFZSLZNUJVQW-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148719 SCANS=18995 94.065208 0.801 98.09613 1.74 133.06485 10.675 142.078049 1.369 142.158936 2.008 145.065292 1.241 149.059891 1.071 157.088776 3.092 158.096558 2.797 168.081207 2.389 169.088806 1.685 170.096344 5.087 171.104477 0.827 173.525864 1.968 181.088638 3.302 182.096542 16.691999 183.084702 1.249 183.104431 100.0 184.111969 14.169 185.120193 1.484 188.053085 3.448 190.062485 1.608 196.112122 1.449 198.12825 1.261 202.068771 3.481 203.07663 19.726999 204.083817 1.771 215.076569 5.699 216.084473 10.36 230.10025 28.709999 230.126114 0.841 231.108047 19.268999 290.154236 1.549 319.157166 1.967 365.146484 0.899 366.152374 8.561 END IONS BEGIN IONS TITLE=CCMSLIB00010148720 PEPMASS=464.216 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=MCE-DRUG NAME=Tafenoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(c(C)c1)c(Oc1cccc(C(F)(F)F)c1)c(OC)cc2NC(C)CCCN INCHI=InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148720 SCANS=18996 41.038586 0.746 53.002068 0.997 69.069664 18.733 86.096199 100.0 86.102013 1.107 86.105576 1.51 86.108414 1.0 148.063004 0.511 149.713791 1.396 149.715714 2.539 172.063126 0.425 173.071136 0.328 173.514664 0.587 173.517288 0.695 173.521515 0.649 173.524323 1.176 173.526611 0.406 174.055145 0.434 176.05809 0.515 187.086685 0.767 190.073746 0.685 191.081589 9.407 203.081192 0.718 203.09436 0.348 205.097351 4.829 215.081696 1.931 216.0896 0.598 218.105209 0.823 219.076706 9.91 219.113373 0.629 220.121048 0.901 228.089249 0.312 229.097366 0.273 231.07695 1.473 231.113098 1.557 233.092484 10.561 234.100159 0.303 245.128632 2.508 257.128784 0.592 271.144745 1.075 285.160248 1.215 286.168274 1.802 303.195129 5.512 321.084686 0.564 364.103363 0.69 375.095245 0.396 376.101959 0.654 378.118805 1.459 379.12735 4.715 391.12677 0.627 406.146393 0.825 445.173706 0.563 447.190613 6.986 464.21463 1.594 END IONS BEGIN IONS TITLE=CCMSLIB00010148721 PEPMASS=464.216 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=MCE-DRUG NAME=Tafenoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(c(C)c1)c(Oc1cccc(C(F)(F)F)c1)c(OC)cc2NC(C)CCCN INCHI=InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148721 SCANS=18997 41.038586 0.746 53.002068 0.997 69.069649 18.733 86.096199 100.0 86.102013 1.107 86.105576 1.51 86.108414 1.0 173.514664 0.587 173.517288 0.695 191.081726 3.053 203.080978 0.718 205.097504 4.032 216.0896 0.598 218.105209 0.823 219.076782 9.91 219.11377 0.629 220.12117 0.901 231.077728 0.834 231.11319 1.557 233.092697 10.561 245.128815 1.967 257.128906 0.592 271.145142 1.034 286.16861 1.802 303.195129 5.512 364.104004 0.662 376.101959 0.654 379.128052 4.715 406.146393 0.825 447.190857 6.986 464.21463 1.594 END IONS BEGIN IONS TITLE=CCMSLIB00010148722 PEPMASS=464.216 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=MCE-DRUG NAME=Tafenoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(c(C)c1)c(Oc1cccc(C(F)(F)F)c1)c(OC)cc2NC(C)CCCN INCHI=InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148722 SCANS=18998 41.038586 1.509 53.002068 2.016 69.069649 37.901001 86.096184 100.0 173.517288 1.407 191.081726 6.177 203.080978 1.452 205.097504 8.158 216.0896 1.209 218.105209 1.666 219.076782 20.049999 219.11377 1.273 231.077728 1.688 231.11319 3.151 233.092697 21.368 245.128738 3.98 257.128906 1.197 271.145142 2.092 364.104004 1.34 376.101959 1.323 379.129333 1.795 END IONS BEGIN IONS TITLE=CCMSLIB00010148723 PEPMASS=464.216 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=MCE-DRUG NAME=Tafenoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(c(C)c1)c(Oc1cccc(C(F)(F)F)c1)c(OC)cc2NC(C)CCCN INCHI=InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148723 SCANS=18999 69.069656 6.192 86.096207 100.0 86.102066 1.107 86.10556 1.51 86.108414 1.0 220.121277 0.901 245.128891 1.795 286.168732 1.802 303.195465 1.468 379.128143 4.715 406.146393 0.825 447.190918 5.124 END IONS BEGIN IONS TITLE=CCMSLIB00010148724 PEPMASS=464.216 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=MCE-DRUG NAME=Tafenoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nc2c(c(C)c1)c(Oc1cccc(C(F)(F)F)c1)c(OC)cc2NC(C)CCCN INCHI=InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148724 SCANS=19000 69.069656 2.056 86.096191 100.0 86.101959 1.182 86.105598 1.492 173.514664 0.656 220.121048 0.982 286.168335 0.798 303.195038 6.167 379.127686 5.263 447.190826 7.817 464.21463 1.784 END IONS BEGIN IONS TITLE=CCMSLIB00010148725 PEPMASS=734.531 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=MCE-DRUG NAME=Tildipirosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010148725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148725 SCANS=19001 41.026051 0.176 41.038639 7.73 42.033882 9.866 43.01791 0.149 44.049522 3.675 45.033512 0.529 53.038601 0.61 55.041656 0.249 55.054222 15.44 56.049435 0.583 57.057274 0.163 58.028755 0.408 58.065041 2.625 59.049049 0.718 67.054192 0.346 68.049385 1.039 69.033424 0.249 69.069809 4.071 70.065018 9.366 72.044334 0.248 72.080696 0.144 73.052078 2.443 80.0494 0.149 81.05722 0.235 82.065071 0.485 83.072823 0.682 84.080559 1.097 85.028313 0.296 86.059959 0.157 86.096336 0.229 87.043907 0.684 87.067802 0.271 88.06958 0.244 88.075531 9.593 88.082237 0.244 96.080635 1.596 98.05999 0.255 98.088135 0.119 98.090309 0.225 98.092522 0.598 98.096283 100.0 98.099274 1.564 98.101295 0.505 98.103439 0.84 98.10775 1.296 98.110954 0.902 98.115479 0.376 100.075539 1.47 101.083359 0.911 111.043854 0.158 114.091217 1.138 115.099068 0.876 116.070488 3.313 126.091209 0.428 126.127457 0.317 128.106873 0.114 130.086502 0.259 132.101837 3.439 149.713776 0.19 149.716141 0.486 156.101898 2.437 173.51857 0.601 173.521667 0.501 173.526062 0.662 174.11264 9.4 204.174942 0.605 734.533142 0.459 END IONS BEGIN IONS TITLE=CCMSLIB00010148726 PEPMASS=734.531 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=MCE-DRUG NAME=Tildipirosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010148726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148726 SCANS=19002 55.0541 1.891 56.04937 0.289 58.064968 2.729 59.048965 0.643 68.049202 0.237 69.069679 0.665 70.064896 5.074 73.051994 2.539 83.072693 0.294 84.080521 1.14 85.028313 0.308 86.096336 0.238 87.043839 0.711 88.06958 0.254 88.075478 9.972 88.082237 0.253 96.080544 1.659 98.096207 100.0 98.103416 0.873 98.10775 1.347 98.110954 0.938 98.115479 0.391 100.075508 1.528 101.083328 0.947 114.091179 1.183 115.099068 0.911 116.07045 3.444 126.091217 0.445 126.127457 0.329 130.086502 0.27 132.101852 3.575 149.715942 0.505 156.101944 2.534 173.51857 0.625 173.526031 0.688 174.112686 9.772 204.174942 0.629 734.533142 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010148727 PEPMASS=734.531 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=MCE-DRUG NAME=Tildipirosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010148727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148727 SCANS=19003 55.054092 2.87 56.04937 0.438 58.064995 4.14 59.048958 0.976 68.049202 0.36 69.06971 1.001 70.064911 7.698 73.052002 3.853 83.072693 0.446 84.08049 1.353 87.043869 1.04 88.06958 0.385 88.0755 15.13 88.082237 0.384 96.080566 2.285 98.096245 100.0 98.102882 1.075 98.107719 1.141 98.111099 0.848 100.075539 1.466 101.083435 0.869 114.091141 1.519 115.099197 0.815 116.07048 3.17 132.101868 1.719 156.101776 0.881 173.526031 1.044 174.112534 1.942 204.174866 0.372 END IONS BEGIN IONS TITLE=CCMSLIB00010148728 PEPMASS=734.531 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=MCE-DRUG NAME=Tildipirosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010148728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148728 SCANS=19004 98.09623 100.0 149.715942 5.2 173.518616 6.433 174.112671 5.48 734.533142 4.916 END IONS BEGIN IONS TITLE=CCMSLIB00010148729 PEPMASS=734.531 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=MCE-DRUG NAME=Tildipirosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 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=3 SPECTRUMID=CCMSLIB00010148729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148729 SCANS=19005 55.054115 1.153 58.064922 1.605 59.048973 0.502 69.069656 0.665 70.064873 3.472 73.051964 0.994 84.080544 1.14 85.028313 0.308 86.096336 0.238 87.043808 0.711 88.075447 7.943 96.080528 1.659 98.096184 100.0 98.103851 0.873 98.107765 1.347 98.110863 0.938 98.115479 0.391 100.075485 1.528 101.083267 0.947 114.091217 1.183 115.098991 0.911 116.070435 3.444 126.091217 0.445 126.127457 0.329 130.086502 0.27 132.101837 3.575 156.10199 2.534 173.518524 0.578 174.112701 9.772 204.174973 0.629 END IONS BEGIN IONS TITLE=CCMSLIB00010148735 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148735 SCANS=19011 42.033772 2.475 43.041573 1.003 44.049377 1.905 50.015236 0.176 51.023014 1.188 53.038624 0.36 56.04932 1.846 58.064945 43.125 58.068375 1.458 61.010406 0.813 63.022953 0.809 65.038612 5.465 70.064888 8.894 72.080597 0.721 74.015144 0.247 75.022972 0.224 76.030739 0.233 77.038597 0.818 78.046394 0.562 79.021095 0.531 79.054207 0.434 80.945061 0.334 85.075798 1.553 86.015106 0.172 87.022949 1.211 89.038597 2.92 90.04644 3.299 91.054222 13.098 92.049484 1.813 93.057304 0.186 93.069908 0.193 95.049164 3.162 98.015144 0.427 99.022995 0.227 100.030769 0.185 102.046463 0.557 103.054245 2.07 105.044777 0.325 105.069794 2.098 106.064987 2.406 109.064873 0.193 110.015152 0.337 111.022995 0.926 113.038574 0.536 115.054237 3.639 116.049629 1.095 116.062119 2.347 116.966019 0.602 117.05732 2.751 117.069839 4.056 118.065094 15.953 119.073074 0.202 119.085587 0.287 120.080765 7.732 122.015244 0.234 123.022896 0.249 126.046478 0.428 127.05423 0.244 128.04953 0.321 128.062027 1.431 129.069839 1.207 130.065201 2.493 131.073029 1.951 131.085159 0.441 132.080719 1.625 134.060074 0.25 135.023041 0.21 137.038651 0.538 139.054382 1.892 140.049622 0.217 141.070007 0.26 144.080811 2.858 145.076172 0.264 145.088654 0.501 146.096481 8.968 148.112015 0.585 149.703094 0.415 149.711197 0.625 149.713181 0.465 149.715591 0.603 149.718079 0.495 149.726395 0.411 150.046539 1.704 152.062164 2.526 154.065247 0.182 156.080887 0.275 157.088837 0.564 158.096558 2.462 159.103821 0.461 160.112137 0.551 161.107391 2.935 164.062271 0.287 165.070068 5.889 166.077896 2.121 167.073196 0.376 172.112305 0.917 173.515106 0.476 173.523651 0.735 173.525177 0.328 173.526672 0.369 173.533432 0.422 174.115341 1.154 176.970627 0.457 178.07814 1.083 179.085678 1.18 180.081085 0.268 181.101532 1.528 187.054535 0.204 189.070099 0.621 190.065399 0.505 191.073166 1.015 191.085709 0.349 192.080994 2.574 193.088821 20.18 193.094025 0.191 194.096634 1.147 202.077942 0.186 204.081284 0.528 204.965057 1.846 205.089096 0.422 206.096802 1.98 207.104614 2.86 208.112396 51.82 208.121323 0.221 208.123978 0.451 214.065292 0.194 215.073578 0.189 216.081085 1.069 217.089035 1.296 218.097137 0.806 219.104889 0.473 220.11264 1.679 222.128204 3.197 232.112976 0.19 234.128448 1.099 248.131271 0.863 250.14711 1.733 263.154907 4.316 265.104309 0.782 265.119202 0.641 265.145813 1.722 265.170837 100.0 265.237061 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010148736 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148736 SCANS=19012 42.033749 2.475 43.041573 1.003 44.049377 1.905 56.04932 1.846 58.064945 43.125 58.068375 1.458 61.010406 0.813 70.064888 8.894 72.080597 0.721 79.021095 0.531 79.0541 0.372 80.945061 0.334 85.075798 1.553 91.054016 9.008 92.049362 0.587 95.048965 0.43 103.054169 1.001 105.069695 2.098 106.064919 2.406 115.054085 3.382 116.049843 0.429 116.062096 0.413 116.966019 0.602 117.057259 1.39 117.069725 2.905 118.064949 7.391 120.08065 3.844 128.061539 0.338 129.069824 1.207 130.065109 2.493 131.072922 1.231 131.085159 0.441 132.080719 1.625 144.080765 2.858 145.088623 0.49 146.096375 3.603 148.112015 0.585 157.088837 0.564 158.096558 2.462 159.103821 0.461 160.112137 0.551 161.107391 2.935 166.077866 0.486 172.112305 0.917 173.515106 0.476 173.527191 0.369 173.533432 0.422 174.115341 1.154 176.970627 0.457 178.078232 1.083 179.085663 1.18 181.101837 0.563 192.081085 0.868 193.088882 5.816 194.096634 1.147 204.081467 0.528 204.965057 1.846 205.089096 0.422 206.096924 1.352 207.104645 1.344 208.112534 22.266001 218.097519 0.737 219.104889 0.473 220.112671 1.679 222.128342 3.197 234.128448 1.099 248.131271 0.863 250.14711 1.733 263.154907 4.316 265.104309 0.782 265.119202 0.641 265.145813 1.722 265.170837 100.0 265.237061 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010148737 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148737 SCANS=19013 42.033752 6.693 43.04158 2.712 44.049393 5.15 56.049347 4.991 58.064964 100.0 58.068375 2.964 61.010391 1.654 70.064919 13.065 72.08065 1.781 79.020996 1.435 79.0541 1.005 80.945061 0.904 85.075813 4.021 91.054047 24.358999 92.049362 1.587 95.048965 1.163 103.054169 2.707 105.069717 5.674 106.064949 6.507 115.054092 9.144 116.049843 1.159 116.062096 1.118 116.966019 1.628 117.057243 3.758 117.069809 7.855 118.065002 19.985001 120.080704 8.982 128.061539 0.915 129.069885 3.263 130.06514 6.743 131.072845 3.328 131.085159 1.192 132.080826 3.546 144.080795 7.728 145.088623 1.325 146.096451 7.039 157.088837 1.524 158.096664 5.172 160.112427 1.231 161.107498 5.615 166.077866 1.313 173.515106 1.286 173.533432 1.141 174.115082 0.988 178.078232 2.928 179.085632 3.191 181.101837 1.524 192.081085 2.347 193.088928 15.727 194.096771 3.101 204.081467 1.427 206.096954 3.657 207.104645 3.635 208.11261 22.487 218.097519 1.992 220.112686 3.588 222.12851 3.843 248.131424 1.876 263.154724 1.81 END IONS BEGIN IONS TITLE=CCMSLIB00010148738 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148738 SCANS=19014 58.065025 8.227 70.064934 1.687 118.065041 1.003 146.096451 0.706 148.112259 0.493 161.107315 0.606 173.527191 0.369 204.965057 1.846 208.112656 10.345 222.128387 0.946 234.128326 1.072 250.147369 0.714 263.154999 3.658 265.104309 0.782 265.119202 0.641 265.145813 1.722 265.170837 100.0 265.237061 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010148739 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148739 SCANS=19015 42.033737 2.549 43.04155 0.979 44.049358 3.016 56.049271 2.41 58.064911 100.0 58.068378 3.381 61.010418 1.885 70.064857 20.622999 72.080551 1.672 79.021233 0.921 85.075783 3.6 91.05394 8.946 105.069656 2.721 106.06488 3.937 115.054062 2.401 117.057289 1.664 117.069603 4.845 118.06488 14.704 120.080597 8.914 129.069717 1.702 130.065048 3.385 131.073135 1.226 132.080643 3.768 144.080719 4.166 146.096313 8.354 148.111816 1.356 158.096466 5.708 159.103821 1.069 160.111893 1.279 161.10733 6.807 172.112305 2.126 174.115417 2.676 176.970627 1.061 179.085693 2.674 193.088791 5.303 194.096481 2.551 204.081467 0.94 205.089096 0.978 206.096848 1.739 207.104645 2.383 208.112457 51.631001 219.104889 1.097 220.112671 3.892 222.12825 7.413 234.128571 2.548 248.131149 2.001 250.147003 4.019 263.154846 10.009 265.170776 10.406 END IONS BEGIN IONS TITLE=CCMSLIB00010148740 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148740 SCANS=19016 42.033733 6.988 43.041553 2.447 44.049374 4.973 56.04932 4.312 58.064941 100.0 58.068394 3.574 58.069965 2.294 70.064903 13.691 72.080658 1.536 85.075783 4.707 91.054024 24.871 92.049309 1.471 103.054207 2.619 105.069733 6.225 106.064903 6.804 115.054062 8.718 116.049843 1.397 116.062096 1.348 117.057175 4.281 117.069809 7.893 118.064987 19.611 120.080711 10.235 129.069962 3.589 130.065094 8.13 131.07283 2.876 132.080872 3.613 144.08075 8.047 145.088654 1.598 146.09639 5.686 157.088913 1.667 158.096573 5.484 161.107422 5.363 166.077927 1.332 173.515106 1.551 173.533432 1.375 178.078156 2.548 179.0858 3.174 181.10199 1.837 192.081146 2.687 193.088943 14.119 194.096893 2.454 204.081558 1.721 206.097122 3.79 207.104706 3.714 208.112625 20.570999 218.097565 2.402 220.113098 3.077 222.128525 3.374 248.131592 1.709 263.154755 2.182 END IONS BEGIN IONS TITLE=CCMSLIB00010148741 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148741 SCANS=19017 58.065018 8.227 70.064941 1.489 118.065002 1.003 146.096207 0.59 148.112152 0.493 161.107269 0.465 173.527191 0.369 204.965164 0.639 208.112656 10.345 222.128632 0.946 234.128067 1.072 250.14772 0.629 263.155029 3.658 265.104156 0.782 265.119202 0.633 265.145599 1.722 265.170807 100.0 265.236908 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010148742 PEPMASS=265.17 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=MCE-DRUG NAME=mianserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148742 SCANS=19018 42.033752 2.668 43.04155 1.084 44.04937 3.339 56.049305 2.668 58.064934 100.0 58.068371 3.235 58.07008 2.531 70.064888 18.355 72.080544 1.635 85.075821 3.445 91.053963 8.331 105.069725 2.898 106.06498 3.513 115.054054 2.556 117.057205 1.843 117.069656 4.434 118.064934 14.575 120.080666 8.081 129.069748 1.835 130.065094 3.183 131.073196 1.156 132.08075 3.479 144.080795 4.407 146.096375 7.194 158.096542 6.32 160.112091 1.416 161.107391 6.216 172.11235 1.903 174.11554 2.79 179.085739 1.91 193.088821 4.651 194.096298 2.254 204.081467 1.041 206.09726 1.672 207.104675 1.858 208.112534 51.979 219.104889 1.214 220.112488 3.852 222.128372 8.138 234.128555 2.814 248.13089 2.1 250.146957 4.102 263.154968 10.4 265.170837 9.63 END IONS BEGIN IONS TITLE=CCMSLIB00010148743 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148743 SCANS=19019 41.038681 1.18 42.033924 0.667 43.01796 0.488 43.054352 0.647 44.049561 3.462 51.022991 0.546 53.038647 1.478 54.033894 0.996 55.017921 0.639 55.054264 4.093 56.049381 6.054 57.013542 0.59 65.038605 0.764 67.041702 0.483 67.054176 2.391 68.049507 1.997 69.069908 0.884 70.065102 3.649 75.004135 0.745 77.038589 1.05 79.05423 1.791 80.049477 2.12 81.013512 0.637 81.044731 1.261 81.057327 1.208 81.069923 0.609 82.065117 4.227 83.072617 1.424 84.080467 57.473999 84.086311 1.469 84.089294 1.209 91.054268 0.738 92.025635 0.354 93.057381 0.481 93.069839 0.958 94.065125 1.501 95.049171 1.617 95.072975 0.618 95.085464 3.562 96.044449 0.626 96.080742 3.559 97.052208 0.68 97.101013 0.768 98.096275 1.54 99.004143 0.389 101.019836 0.58 105.013557 0.472 105.044785 0.408 105.069847 1.308 106.021362 0.442 106.06517 0.797 107.073074 0.48 108.080795 0.351 110.016373 0.369 110.060165 0.305 110.096443 8.687 111.080528 0.38 112.112038 17.462999 112.114555 0.27 117.020988 7.239 120.08094 0.28 121.088707 0.307 122.096413 17.499001 123.004082 0.344 123.080338 0.559 124.075768 1.966 125.019768 0.844 126.091011 1.927 128.106644 0.962 131.999512 0.361 134.015213 0.366 135.011536 1.817 137.107315 2.068 138.091537 0.769 138.115021 1.001 139.099167 1.155 139.123047 22.046 140.106964 13.344 144.03717 0.287 149.019836 1.508 149.70517 0.479 149.710709 0.3 149.712799 0.807 149.716019 1.424 149.718948 0.971 149.726807 0.506 149.729233 0.386 150.015015 0.359 150.027695 1.853 151.041656 0.373 154.021378 0.544 155.029312 0.457 157.032364 0.706 157.133377 3.708 164.043182 0.338 169.026108 0.347 171.048141 1.572 172.032043 0.481 173.019989 5.483 173.516922 0.7 173.521423 1.295 173.524445 1.315 173.527039 0.298 173.532028 0.834 174.015244 0.412 174.027832 10.155 175.035675 1.514 175.04306 0.354 180.024612 2.48 181.032455 9.45 182.040314 4.713 185.02742 0.378 192.038315 1.58 193.026276 1.416 194.021515 0.44 199.023163 0.37 199.043076 3.082 200.030899 28.561001 201.038696 19.500999 202.046585 1.907 203.01825 0.37 205.033661 0.476 219.049438 6.456 220.037308 8.061 221.032532 0.39 221.045059 51.502998 229.033752 12.923 247.044388 1.652 249.009857 0.63 249.024597 0.755 249.027512 0.404 249.039886 100.0 249.051865 0.549 249.055054 0.601 250.047363 1.491 266.067413 0.739 375.945312 1.232 514.059875 1.073 532.071594 3.415 END IONS BEGIN IONS TITLE=CCMSLIB00010148744 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148744 SCANS=19020 55.054039 2.209 56.049263 7.831 67.053833 1.87 70.064827 1.325 79.054108 0.813 80.049309 0.797 82.064812 1.344 83.072617 1.842 84.08046 74.353996 84.086311 1.901 84.089294 1.564 93.069542 1.239 94.06488 0.99 95.08522 4.608 96.08033 1.514 97.100838 0.993 98.096153 1.993 105.069656 1.177 110.096138 5.132 112.111801 8.972 122.096184 12.544 123.080124 0.723 126.091011 2.493 128.106644 1.244 137.107208 2.585 138.114639 0.978 139.099045 1.494 139.122742 8.065 140.106796 17.263 157.133377 4.798 173.516922 0.905 173.521729 1.675 173.532028 1.079 201.038177 0.795 221.044891 2.993 229.03331 1.558 249.009857 0.816 249.039917 100.0 250.046906 1.292 266.067413 0.956 375.945312 1.594 514.059875 1.389 532.071594 4.418 END IONS BEGIN IONS TITLE=CCMSLIB00010148745 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148745 SCANS=19021 55.054058 2.209 56.049252 7.831 67.053833 1.87 70.064857 1.325 79.054108 0.813 80.049309 0.797 82.064873 1.344 84.080452 59.837002 84.086266 1.427 84.089241 0.974 93.069504 1.239 94.06488 0.99 95.085297 2.751 96.080383 1.493 98.09597 1.283 105.069656 1.177 110.096176 5.132 112.111603 0.966 122.096207 5.966 139.122818 1.97 140.106812 2.1 157.133377 3.112 173.516663 0.839 173.532959 0.963 201.038177 0.795 221.044891 2.993 229.03331 1.558 249.039902 100.0 250.046265 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010148746 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148746 SCANS=19022 55.053997 1.229 56.049297 3.084 70.064796 1.747 82.06472 1.258 83.072563 2.477 84.080444 100.0 84.086365 2.557 84.08934 2.104 93.069595 1.301 95.085175 6.197 96.080284 2.037 97.100945 1.316 98.096268 2.68 110.096077 6.796 112.111771 12.067 122.096176 16.871 123.080124 0.973 126.090958 3.349 128.106644 1.674 137.107239 3.477 138.114639 1.316 139.098831 2.009 139.122711 10.847 140.10675 20.58 157.133347 6.452 173.521729 2.253 249.039917 94.662003 250.047287 1.738 375.945312 2.143 END IONS BEGIN IONS TITLE=CCMSLIB00010148747 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148747 SCANS=19023 83.072708 2.505 84.080482 100.0 84.086281 2.365 84.089272 1.801 95.085243 4.292 97.100731 2.151 98.096153 4.105 110.096191 6.04 112.111862 16.204 122.096199 17.0 126.091064 5.399 137.107162 4.95 139.099304 2.626 139.122772 6.984 140.106812 37.389 157.133453 5.805 173.517151 1.96 173.531189 2.336 249.009857 1.767 249.039993 53.624001 266.067413 2.07 514.059875 3.007 532.071594 9.569 END IONS BEGIN IONS TITLE=CCMSLIB00010148748 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148748 SCANS=19024 55.054058 2.209 56.049271 7.831 67.053833 1.87 70.064857 1.325 79.054108 0.813 80.049309 0.797 82.064873 1.344 84.080444 59.837002 84.086266 1.427 84.089241 0.974 93.069504 1.239 94.06488 0.99 95.085297 2.751 96.080383 1.493 98.09597 1.283 105.069656 1.177 110.096123 5.132 112.111603 0.966 122.096199 5.966 139.122833 1.97 140.106812 2.1 157.133347 3.112 173.516663 0.839 201.038177 0.795 221.044891 2.993 229.033661 1.558 249.039886 100.0 250.046265 0.79 END IONS BEGIN IONS TITLE=CCMSLIB00010148749 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148749 SCANS=19025 55.053997 1.229 56.049297 3.084 70.064796 1.747 82.06472 1.258 83.072563 2.477 84.080437 100.0 84.086365 2.557 84.08934 2.104 93.069595 1.301 95.08519 6.197 96.080284 2.037 97.100945 1.316 98.096268 2.68 110.096107 6.796 112.111763 12.067 122.096161 16.871 123.080124 0.973 126.090958 3.349 128.106644 1.674 137.107254 3.477 138.114639 1.316 139.098831 2.009 139.122696 10.847 140.106735 20.58 157.133347 6.452 173.521286 2.042 249.039871 94.662003 250.047287 1.738 375.945312 2.143 END IONS BEGIN IONS TITLE=CCMSLIB00010148750 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)([C@@H]2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 INCHIAUX=BSMCAPRUBJMWDF-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148750 SCANS=19026 83.072708 2.505 84.080444 100.0 84.086281 2.365 84.089272 1.801 95.085243 4.292 97.100731 2.151 98.096153 4.105 110.096123 6.04 112.111816 16.204 122.096184 17.0 126.091064 5.399 137.107162 4.95 139.099304 2.626 139.122742 6.984 140.106766 37.389 157.133453 5.805 173.517151 1.96 249.009857 1.767 249.039917 53.624001 266.067413 2.07 514.059875 3.007 532.071594 9.569 END IONS BEGIN IONS TITLE=CCMSLIB00010148751 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148751 SCANS=19027 69.069901 12.28 81.069885 31.525999 93.069954 25.186001 95.085472 46.008999 105.069992 15.261 107.085579 43.73 109.101212 24.905001 119.085579 30.856001 121.10112 39.583 123.11692 18.112 133.101303 19.322001 135.116913 16.837999 147.116852 14.958 149.0961 14.462 149.132614 20.413 149.709503 22.054001 149.713058 12.01 149.716095 100.0 149.724487 21.849001 173.132965 12.064 173.521332 30.639999 173.526001 74.716003 173.529434 60.903 173.53186 48.277 175.148468 11.481 189.164047 17.929001 217.158813 11.902 453.338379 66.726997 END IONS BEGIN IONS TITLE=CCMSLIB00010148752 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148752 SCANS=19028 95.085365 58.959 121.100998 40.987 149.716324 44.887001 173.526474 100.0 173.529434 81.512001 173.53186 64.613998 453.338745 89.306999 END IONS BEGIN IONS TITLE=CCMSLIB00010148753 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148753 SCANS=19029 95.085365 72.331001 121.100998 50.284 173.529434 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148755 PEPMASS=823.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Glycyrrhizic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148755 SCANS=19031 149.716324 44.887001 173.526474 100.0 453.33786 62.970001 END IONS BEGIN IONS TITLE=CCMSLIB00010148756 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148756 SCANS=19032 41.03867 1.048 42.033886 1.386 44.04953 4.174 50.015167 0.573 51.022995 0.961 52.030792 0.51 53.038586 3.921 55.05426 5.394 56.049515 1.697 58.065163 0.904 61.010662 1.359 63.022945 3.622 63.997692 1.244 64.030777 1.108 65.038574 2.299 67.054199 6.766 68.049454 1.307 69.057159 0.75 70.065125 1.228 74.015106 0.894 75.022934 1.29 76.030724 1.93 77.038567 1.56 78.033852 0.6 78.046402 1.882 79.021034 8.725 79.054199 29.254999 80.049438 4.487 81.069847 31.659 82.065102 5.19 84.080727 0.916 86.015106 0.395 87.022942 0.944 88.030746 0.972 89.038589 15.763 90.04644 9.684 90.90329 2.311 91.054214 3.045 93.069992 1.816 94.065094 1.647 95.049179 2.71 95.072998 1.271 95.085594 1.637 96.080803 1.999 97.028236 4.478 98.015121 0.906 99.022942 0.348 102.046402 12.138 103.041641 1.002 103.05423 1.413 105.04512 0.752 105.069893 1.653 106.065231 1.588 107.085648 1.367 108.08075 3.565 110.015175 0.412 110.096405 5.812 111.022964 0.68 113.038589 0.96 114.033951 0.443 114.046425 4.987 115.041672 3.246 115.05426 16.589001 116.025703 0.546 116.049553 1.968 116.06205 0.822 117.057335 53.516998 117.059685 0.787 117.069946 1.084 120.080963 1.366 122.015137 0.776 122.096474 1.875 123.022949 0.43 124.112122 1.786 125.038589 0.407 126.046448 0.572 127.054253 2.481 128.049484 3.898 128.062164 0.438 129.057358 9.626 130.041428 0.36 130.065186 3.151 131.073074 2.178 132.056992 1.776 133.052322 2.294 133.064987 1.475 134.096603 3.932 135.023071 0.364 135.104431 1.299 136.112213 1.349 137.03862 0.519 138.127914 0.71 139.054306 5.999 140.049561 5.12 141.057358 43.255001 141.059875 0.706 142.065201 10.97 143.036591 1.272 143.073029 16.313999 144.080902 4.395 145.052292 16.743999 145.06485 2.566 146.060104 0.756 149.038589 0.471 149.703827 0.34 149.712173 0.794 149.715256 1.5 149.717712 1.08 149.726807 0.504 150.046478 3.286 151.054337 0.866 152.062119 2.712 152.951935 0.761 153.057404 0.366 153.070053 0.459 153.893814 1.288 153.95961 1.029 154.06517 14.995 155.06041 1.019 155.072998 6.993 156.044434 0.59 156.068314 0.853 156.080856 2.02 157.052399 4.889 158.060272 1.983 158.096588 0.341 159.068192 1.803 160.075851 63.202999 160.083847 0.477 161.038742 1.11 162.046524 1.125 162.091476 1.59 163.054367 4.526 164.049591 1.046 164.062149 1.051 165.057495 0.532 165.070053 2.036 166.065338 11.469 166.122849 3.19 167.060547 0.511 167.073181 9.063 167.920517 0.428 168.044601 0.632 168.06842 1.583 168.081223 1.115 168.917389 2.072 169.052368 44.027 169.064987 1.604 169.076324 0.604 170.060287 3.831 171.06813 2.823 171.904495 1.115 172.075928 60.493999 173.083786 5.358 173.522293 0.755 173.52533 0.907 173.528793 0.77 174.046661 0.89 174.056198 0.844 174.091766 4.185 175.054581 0.449 176.062302 3.464 177.057617 0.918 177.070099 0.561 178.065353 1.93 178.077957 0.742 179.060501 0.515 179.073181 0.694 180.081055 5.445 181.076218 0.686 181.088974 0.529 182.06041 2.78 182.084229 0.39 183.068222 7.786 183.104584 0.356 184.063461 0.704 184.075912 60.651001 184.969482 0.439 185.083801 2.363 186.054794 1.547 186.086472 0.396 186.091568 39.652 186.927856 1.706 187.054443 1.418 188.049622 1.144 188.062256 0.794 188.070175 0.68 189.057495 1.081 189.070053 2.317 189.078918 1.315 190.065308 6.27 191.060623 0.368 191.07309 7.109 192.068298 1.094 192.080948 3.127 193.076248 1.211 193.088852 1.165 194.060226 1.012 194.096466 0.656 195.068359 0.855 195.091934 0.337 196.075974 1.96 197.084351 1.375 198.091614 8.068 199.087082 1.4 200.071014 0.923 200.106613 1.113 202.086929 2.002 210.091965 3.15 211.086639 0.759 212.107681 0.914 213.102509 1.098 214.087357 1.189 224.107727 1.801 225.102295 0.61 226.12291 1.879 227.118698 2.101 236.107071 1.0 237.104172 0.858 238.123032 0.785 239.118546 0.707 246.931839 1.698 248.1073 0.721 251.118546 3.721 252.127365 1.54 253.133881 7.872 264.138245 3.113 265.134552 1.122 266.151581 0.62 278.152557 1.124 279.149506 2.693 282.149292 0.731 307.180847 20.194 325.191162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148757 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148757 SCANS=19033 41.038654 1.048 42.033886 1.386 44.04953 4.174 53.038574 3.921 55.054256 5.394 56.049515 1.697 58.065163 0.904 61.010662 1.359 63.997692 1.244 65.038559 2.027 67.054192 6.766 68.049454 1.307 69.057159 0.75 70.065125 1.228 79.021034 8.725 79.054192 29.254999 80.049431 4.487 81.069839 31.659 82.065102 5.19 84.080727 0.916 91.054176 3.045 93.069992 1.816 94.065094 1.647 95.04924 2.71 95.072998 1.271 95.085594 1.637 96.080803 1.999 97.028236 4.478 105.04512 0.752 105.06987 1.653 106.065231 1.588 107.085648 1.367 108.08075 3.565 110.096405 5.812 115.054169 0.94 117.057701 0.887 120.080986 1.366 122.096481 1.875 124.112122 1.786 131.07338 0.671 134.096603 3.932 135.104431 1.299 136.112213 1.349 138.127914 0.71 143.073364 1.703 145.052261 2.312 152.951935 0.761 153.893982 0.809 153.95961 1.029 154.065399 1.764 155.073318 2.235 158.060516 1.866 159.068268 1.796 160.075928 17.535999 162.091476 1.59 166.122849 3.19 167.073135 1.806 168.082031 0.762 168.917374 2.072 169.052551 2.508 170.060638 1.443 171.068512 1.113 171.904572 1.115 172.076111 19.979 173.083832 5.358 173.528793 0.77 174.056198 0.844 174.091919 4.185 180.081467 0.741 182.060791 1.771 183.068619 3.016 184.07605 15.941 185.084122 1.044 186.054031 0.818 186.056076 0.715 186.091705 9.652 186.927811 1.706 188.070175 0.68 189.078918 1.315 195.068359 0.855 196.075974 1.96 197.084518 1.375 198.091599 8.068 199.087082 1.4 200.071014 0.923 200.106613 1.113 202.086929 2.002 210.091995 3.15 211.086487 0.759 212.107681 0.914 213.102371 1.098 214.087357 1.189 224.107727 1.801 225.101898 0.61 226.12291 1.879 227.118759 2.101 236.107071 1.0 237.104172 0.858 238.123032 0.785 239.118546 0.707 246.931839 1.698 248.1073 0.721 251.118683 3.721 252.127365 1.54 253.133881 7.872 264.138245 3.113 265.134735 1.122 266.151581 0.62 278.152557 1.124 279.149506 2.693 282.149292 0.731 307.180847 9.463 325.191162 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148758 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148758 SCANS=19034 41.038654 3.309 42.033882 4.379 44.0495 13.183 53.038578 12.385 55.05423 17.035999 56.049477 5.36 58.065208 2.283 61.010635 4.292 63.997658 3.929 65.038559 6.402 67.054169 21.371 68.049385 4.129 70.065117 3.878 79.021179 18.082001 79.054192 92.404999 80.049423 14.173 81.069839 100.0 82.065086 16.393 84.080719 2.894 91.05423 9.618 93.07 5.737 94.065208 5.203 95.04924 8.561 95.073036 4.014 95.085594 5.17 96.080788 4.822 97.028481 8.676 105.04512 2.376 105.069954 5.222 106.065231 5.017 107.085876 2.278 108.080795 11.26 110.09655 7.333 115.054169 2.968 117.057701 2.802 120.081146 4.315 122.096611 3.423 124.112045 3.049 131.07338 2.119 134.09668 11.639 136.112442 4.183 143.073364 5.38 145.052261 7.303 153.893982 2.554 153.959473 3.251 154.065399 5.571 155.073318 7.061 158.060516 5.893 159.068481 5.672 160.076157 50.314999 166.12294 4.7 167.073273 5.705 168.082031 2.408 168.917679 2.866 169.052551 7.921 170.060638 4.559 171.068512 3.517 171.904572 3.522 172.076279 63.106998 173.084045 16.392 174.056198 2.667 174.092087 10.261 180.081467 2.341 182.060791 5.593 183.068756 9.526 184.076447 33.400002 185.084122 2.65 186.056076 2.259 186.091995 27.496 186.928665 3.076 188.070175 2.148 189.079391 4.153 195.068359 2.701 196.076279 5.388 197.08461 4.342 198.091995 17.045 199.087875 3.372 200.071014 2.915 202.087463 4.031 210.092285 8.53 211.086884 2.309 212.108475 2.106 213.101715 2.157 214.087952 3.754 224.107864 5.687 226.122772 3.586 227.119751 2.489 237.104172 2.711 248.1073 2.279 251.119202 11.753 252.127808 2.694 253.134445 6.052 265.134979 3.544 307.181335 3.678 END IONS BEGIN IONS TITLE=CCMSLIB00010148759 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148759 SCANS=19035 79.020813 8.725 97.027977 4.478 110.096115 1.365 160.075256 1.386 166.123032 0.675 173.529434 0.681 184.075729 2.101 186.927307 1.65 198.090607 1.416 246.931839 1.698 253.13446 1.149 279.150024 0.704 307.180969 2.869 325.191193 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148760 PEPMASS=325.191 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=MCE-DRUG NAME=Quinine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148760 SCANS=19036 42.033894 2.435 44.049568 12.181 53.038567 4.84 55.054306 10.626 56.049572 3.733 58.065125 3.037 61.010696 3.442 63.997761 2.192 67.054214 16.535999 68.049545 3.296 69.057159 2.52 70.065125 3.823 79.021179 23.927999 79.054192 46.645 80.049446 7.245 81.069839 100.0 82.065125 13.357 84.080727 2.62 91.054054 4.65 93.069984 4.652 94.064972 5.047 95.072929 2.654 95.085594 4.478 96.080811 6.715 97.028381 11.363 105.069771 4.371 106.065224 3.758 107.085526 4.593 108.080696 10.15 110.09642 19.52 120.080711 2.641 122.096405 6.299 124.112167 6.001 134.096542 13.208 135.104431 4.362 136.112 4.532 138.127914 2.384 152.951935 2.556 153.959793 2.483 155.073318 2.107 159.067734 2.301 160.07576 58.902 162.091476 5.339 166.122772 10.715 167.0728 2.445 168.917236 6.96 172.075867 44.73 173.083633 17.995001 173.528214 2.587 174.091782 14.057 183.068222 3.327 184.075836 53.542999 185.084122 3.506 186.054031 2.749 186.091431 32.418999 186.927826 5.73 189.07843 4.28 196.075714 6.585 197.084381 3.13 198.091507 27.098 199.086472 4.704 200.106613 3.738 202.086578 6.724 210.091751 10.581 211.086105 2.548 212.107101 3.07 213.102768 3.689 214.086624 3.324 224.107559 4.912 225.101898 2.048 226.122986 6.31 227.118378 7.056 236.107071 3.357 238.123032 2.637 239.118546 2.376 251.118088 11.007 252.127121 5.171 253.133652 26.441 264.138245 10.456 265.13446 3.163 266.151581 2.082 278.152557 3.776 279.149353 9.045 282.149292 2.457 307.180756 31.785 325.190948 37.394001 END IONS BEGIN IONS TITLE=CCMSLIB00010148761 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148761 SCANS=19037 41.03867 1.523 42.245483 0.413 42.247795 0.572 50.01516 0.51 51.022987 4.512 52.030807 0.187 53.002232 0.164 53.038639 0.792 54.010067 0.225 55.017891 0.872 55.054279 0.172 56.049496 1.289 62.015118 0.603 63.022945 5.3 65.038589 42.765999 65.040764 0.293 67.054245 0.146 68.049461 0.11 70.065079 0.084 74.015106 0.482 75.022964 0.17 76.030746 0.308 77.038597 4.02 78.046432 1.414 79.054253 1.671 80.049339 0.179 80.062096 0.527 81.033493 0.204 81.057243 0.094 81.069756 0.312 82.064995 0.545 84.080643 0.239 85.007332 0.069 86.015083 0.234 87.022957 0.294 89.038597 0.989 90.046463 0.84 91.049835 0.146 91.054184 100.0 91.056824 1.199 91.059944 0.667 91.064423 0.782 91.067238 0.492 93.033638 0.069 93.069901 0.077 94.065079 0.305 95.049171 3.844 96.080711 1.005 98.015121 0.648 98.060066 0.092 99.02298 0.306 100.030762 0.158 102.046417 0.495 103.05426 0.895 105.033539 1.819 105.044754 0.668 105.069885 1.94 106.041374 0.57 107.047058 0.07 107.049202 14.97 107.053444 0.129 108.057022 0.915 109.007324 0.239 110.015144 0.209 111.02298 0.356 113.03862 0.136 115.054276 0.638 117.069908 0.173 118.041374 0.252 119.049309 0.074 120.080734 0.618 121.064842 0.169 125.03862 0.153 126.04644 0.788 127.054253 0.093 128.062103 0.664 129.069916 0.268 131.049194 0.19 131.085602 0.071 135.044144 1.134 136.051971 0.48 137.038788 0.089 139.054306 0.515 141.069962 0.395 142.077881 0.171 143.049332 0.084 144.057053 0.162 145.06485 0.353 146.072617 0.095 149.05983 0.076 149.70076 0.103 149.707092 0.154 149.709137 0.143 149.713943 0.219 149.716232 0.394 149.720108 0.21 149.723282 0.169 149.727234 0.13 149.730255 0.117 150.046509 1.0 150.06752 0.21 151.054337 0.84 151.075424 11.435 151.078354 0.095 152.062119 5.117 153.069931 0.904 154.07782 0.218 155.085678 0.179 157.064865 0.585 157.101364 0.086 158.072678 0.27 159.044312 0.101 159.080566 0.169 161.038666 0.226 161.05983 0.162 163.075424 0.098 164.083328 0.07 165.070068 0.778 165.091217 0.218 166.077972 0.312 167.085693 0.403 169.065002 0.24 169.101425 0.265 170.072861 0.177 171.080658 0.415 172.088516 0.172 172.112274 7.625 173.059921 0.307 173.520493 0.188 173.522842 0.218 173.525345 0.238 173.530731 0.196 174.046722 0.097 174.068069 0.183 174.104004 0.12 175.075592 0.132 176.062286 0.887 176.083405 0.162 177.070084 0.35 177.091187 0.229 178.077896 1.47 179.070587 0.074 179.085785 0.465 180.080978 0.09 181.065033 0.435 181.10141 0.237 182.072922 0.452 183.080719 0.172 184.088379 0.146 185.059845 0.118 185.096329 0.286 186.067749 0.104 186.127594 0.28 187.075531 0.182 188.083359 0.342 189.091278 0.838 191.071152 0.167 192.079422 0.144 195.080719 0.153 196.08844 0.174 197.096283 1.308 198.067566 0.075 199.075562 0.157 199.11203 0.251 200.083511 0.105 201.091309 0.854 202.099319 0.251 203.070557 0.077 203.106918 0.218 205.086533 0.544 205.122223 0.217 209.097076 0.171 210.10437 0.091 211.07579 0.123 211.112091 0.248 212.119949 0.895 213.091339 0.602 214.099304 0.1 215.1073 0.171 217.122604 0.243 222.104172 0.07 227.106949 0.173 228.114944 0.456 229.12294 0.282 231.138596 0.194 233.117569 0.146 241.12294 0.466 243.138504 4.159 245.117355 0.073 253.123306 0.135 254.11734 0.099 255.138641 0.193 259.133362 0.265 260.164551 0.076 270.149811 0.529 273.149536 0.731 288.160034 6.378 362.211823 0.432 378.206024 0.147 380.108398 0.164 380.222137 27.290001 END IONS BEGIN IONS TITLE=CCMSLIB00010148762 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148762 SCANS=19038 42.245483 0.768 42.247795 1.063 56.049358 0.47 65.038445 2.822 80.04908 0.333 81.06971 0.58 82.064934 1.014 84.080643 0.444 91.054047 100.0 91.060097 1.241 91.064423 1.454 91.067238 0.915 94.064957 0.313 96.080597 1.39 105.069809 1.231 120.080734 1.15 151.075409 4.076 172.112366 2.666 173.520493 0.349 173.525711 0.443 173.530731 0.364 174.068497 0.325 177.091171 0.425 186.127594 0.521 188.083054 0.282 189.091324 1.559 191.071152 0.31 192.079422 0.267 201.091599 0.544 202.100037 0.286 203.106812 0.406 205.086533 1.012 205.122025 0.404 209.097076 0.317 212.120178 0.65 215.107712 0.318 217.122559 0.453 228.11525 0.371 229.12294 0.524 231.138733 0.361 233.117523 0.272 241.123032 0.866 243.138641 7.735 253.123581 0.251 255.138641 0.358 259.133575 0.493 270.150055 0.984 273.149536 1.36 288.160431 2.467 362.211823 0.803 378.206024 0.274 380.108398 0.305 380.222137 50.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010148763 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148763 SCANS=19039 56.049358 0.47 65.038437 2.822 80.04908 0.333 81.069725 0.58 82.064964 0.806 84.080643 0.444 91.054047 100.0 91.060074 1.241 91.064423 1.454 91.0672 0.915 96.080574 1.39 105.069855 0.918 151.075439 3.127 172.112259 0.498 173.524872 0.443 174.068497 0.325 177.091049 0.331 188.083054 0.282 189.091293 0.987 201.091431 0.542 202.100037 0.286 205.086655 0.541 205.122025 0.404 209.096481 0.317 212.120224 0.65 215.107712 0.318 228.114685 0.371 243.138702 1.682 END IONS BEGIN IONS TITLE=CCMSLIB00010148764 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148764 SCANS=19040 42.245483 1.512 42.247795 2.095 91.053825 3.249 173.526703 0.75 243.137695 0.931 288.159485 1.492 362.210297 1.3 380.108398 0.6 380.222076 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148765 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148765 SCANS=19041 65.038467 1.013 81.069687 0.67 82.064919 1.296 91.054062 100.0 91.060112 1.278 91.064423 1.253 91.067284 0.877 94.064957 0.4 96.080627 1.775 105.069778 1.574 120.080734 1.471 151.075394 5.213 172.112381 3.41 173.520493 0.447 173.530731 0.465 177.091263 0.544 186.127594 0.666 189.091354 1.994 191.071152 0.397 192.079422 0.342 201.091766 0.695 203.106812 0.519 205.086456 1.294 209.097687 0.406 212.120071 0.432 217.122559 0.579 228.115845 0.459 229.12294 0.67 231.138733 0.462 233.117523 0.347 241.123032 1.108 243.138687 9.893 253.123581 0.321 255.138641 0.458 259.133575 0.63 270.150055 1.259 273.149536 1.74 288.160736 3.155 362.213074 1.027 378.206024 0.351 380.223328 3.503 END IONS BEGIN IONS TITLE=CCMSLIB00010148766 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148766 SCANS=19042 56.049358 0.47 65.038445 2.822 80.04908 0.333 81.069725 0.58 82.064926 0.806 84.080643 0.444 91.054031 100.0 91.060066 1.241 91.064423 1.454 91.0672 0.915 96.080582 1.39 105.069801 0.918 151.075424 3.127 172.112259 0.498 173.524399 0.443 174.068497 0.325 177.091049 0.331 188.083054 0.282 189.091431 0.987 201.091431 0.542 202.100037 0.286 205.086655 0.541 205.122025 0.404 209.096481 0.317 212.120163 0.65 215.107712 0.318 228.114685 0.371 243.138641 1.682 END IONS BEGIN IONS TITLE=CCMSLIB00010148767 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148767 SCANS=19043 42.245483 1.512 42.247795 2.095 91.053802 3.249 173.526703 0.75 243.137695 0.931 288.159485 1.492 362.210297 1.3 380.108398 0.6 380.222046 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148768 PEPMASS=380.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=donepezil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148768 SCANS=19044 65.038483 1.013 81.069687 0.67 82.064896 1.296 91.054054 100.0 91.060028 1.278 91.064423 1.253 91.067284 0.877 94.064957 0.4 96.08062 1.775 105.069809 1.574 120.080772 1.471 151.075424 5.213 172.112366 3.41 173.530731 0.465 177.091263 0.544 186.127594 0.666 189.091339 1.994 191.071152 0.397 192.079422 0.342 201.091766 0.695 203.106812 0.519 205.086487 1.294 209.097687 0.406 212.120071 0.432 217.122559 0.579 228.115845 0.459 229.12294 0.67 231.138733 0.462 233.117523 0.347 241.123032 1.108 243.138702 9.893 253.123581 0.321 255.138641 0.458 259.133575 0.63 270.150055 1.259 273.149506 1.74 288.160767 3.155 362.213074 1.027 378.206024 0.351 380.223419 3.503 END IONS BEGIN IONS TITLE=CCMSLIB00010148769 PEPMASS=385.237 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=MCE-DRUG NAME=MEGESTROL ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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=3 SPECTRUMID=CCMSLIB00010148769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148769 SCANS=19045 43.017796 11.093 79.020973 12.358 81.016663 5.352 81.069862 4.316 83.049141 4.674 91.054268 2.304 93.069939 4.299 97.064606 9.5 105.069847 5.9 107.085625 5.0 119.085724 5.093 133.101181 8.038 141.069824 2.125 143.08551 5.675 145.100983 6.161 149.704819 3.442 149.711243 6.058 149.713593 3.171 149.716064 11.493 149.718597 2.648 149.723907 5.695 149.730774 3.058 149.736786 1.978 152.062057 2.198 153.06987 3.496 155.085678 4.747 156.093597 2.037 157.101379 5.885 161.096695 5.536 165.070084 13.479 166.077866 4.03 167.085693 15.265 168.093399 2.398 169.101471 6.301 170.108948 1.995 171.116516 4.301 173.096313 3.015 173.522354 6.396 173.524414 6.33 173.526062 5.063 175.111954 11.997 178.077927 23.354 179.085754 73.278 180.093567 5.405 181.101379 9.507 183.117004 12.972 185.132721 2.255 187.111938 7.973 192.09343 2.159 193.101364 27.679001 194.109207 39.622002 195.117065 8.634 197.132858 6.926 198.140762 5.403 207.117203 4.344 208.124985 11.464 209.132767 74.536003 210.140594 5.555 211.111679 1.896 211.148483 16.077 219.116989 2.588 221.132935 1.993 222.140945 2.992 223.148499 31.931999 224.156296 100.0 225.164139 35.187 234.140732 3.329 235.148422 3.227 241.159363 7.402 249.164108 7.753 250.171875 2.74 255.175018 9.547 265.158783 3.808 265.195526 41.688 267.174805 84.885002 281.190216 10.502 282.198547 33.511002 283.206085 5.907 307.206207 7.251 325.217438 39.500999 385.238098 10.861 END IONS BEGIN IONS TITLE=CCMSLIB00010148770 PEPMASS=385.237 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=MCE-DRUG NAME=MEGESTROL ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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=3 SPECTRUMID=CCMSLIB00010148770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148770 SCANS=19046 43.017776 20.693001 79.020973 23.052 81.016663 9.984 83.049141 8.719 93.069962 8.019 97.064606 17.721001 105.069794 11.005 107.085625 9.326 119.085777 9.5 133.101181 14.995 143.085495 10.586 145.100891 11.493 155.0858 8.855 157.101379 10.978 161.096695 10.327 169.101517 11.753 171.116043 7.71 173.521362 11.93 173.525116 11.453 175.111954 22.379 183.117004 24.198 187.111923 14.872 194.108765 8.346 197.13295 12.919 198.140762 10.078 209.132874 92.671997 211.148514 29.989 223.148865 16.993 224.156601 83.234001 225.164352 26.228001 241.159363 13.807 249.16423 14.463 255.175018 17.809 265.195923 38.814999 267.175262 100.0 281.190247 7.849 282.199219 40.681 283.206543 8.948 307.206207 13.526 325.217438 73.684998 385.238098 20.259001 END IONS BEGIN IONS TITLE=CCMSLIB00010148771 PEPMASS=385.237 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=MCE-DRUG NAME=MEGESTROL ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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=3 SPECTRUMID=CCMSLIB00010148771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148771 SCANS=19047 43.017776 22.329 79.020828 13.959 81.016663 10.774 83.049141 9.409 93.069962 8.653 97.064606 19.122999 105.069794 11.875 107.085625 10.064 119.085777 10.251 133.101166 16.18 143.085495 11.423 145.100891 12.402 155.0858 9.556 157.101379 11.846 161.096573 11.144 169.101517 12.683 171.116043 8.32 173.521362 12.874 175.111832 19.200001 183.117249 26.112 187.11174 14.65 194.108765 9.006 197.13295 13.94 198.140762 10.875 209.132874 100.0 211.148697 32.361 223.148712 18.337 224.156586 56.922001 225.164566 12.272 249.164383 15.607 267.175293 36.820999 END IONS BEGIN IONS TITLE=CCMSLIB00010148772 PEPMASS=385.237 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=MCE-DRUG NAME=MEGESTROL ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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=3 SPECTRUMID=CCMSLIB00010148772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148772 SCANS=19048 79.021049 17.216 133.101196 10.552 161.096863 9.155 173.525116 12.599 175.112045 24.618999 183.116623 17.073 187.111908 14.882 211.147934 10.639 223.149017 17.468 224.156616 91.564003 225.16452 28.851999 241.159363 15.189 249.164062 14.089 255.174988 15.919 265.196228 33.657001 267.175293 100.0 281.190247 8.634 282.199219 44.751999 283.206543 9.844 307.20578 9.54 325.21759 25.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010148773 PEPMASS=385.237 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=MCE-DRUG NAME=MEGESTROL ACETATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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=3 SPECTRUMID=CCMSLIB00010148773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148773 SCANS=19049 79.021011 23.052 187.112091 14.872 224.156601 20.281 225.163696 10.981 255.175034 17.809 265.195709 38.814999 267.175201 100.0 282.199188 14.18 307.206482 13.526 325.217377 73.684998 385.238098 20.259001 END IONS BEGIN IONS TITLE=CCMSLIB00010148774 PEPMASS=427.989 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=MCE-DRUG NAME=oxiconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ INCHIAUX=QRJJEGAJXVEBNE-HKOYGPOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148774 SCANS=19050 54.03381 3.127 55.041599 0.646 62.015137 0.603 63.022949 0.658 69.044678 3.837 72.983955 1.715 75.022987 0.164 81.04467 38.049 81.049835 0.764 81.053307 0.65 82.052521 100.0 82.054703 0.221 82.057648 2.147 82.061317 1.493 82.063782 0.941 82.067169 0.393 88.030769 0.493 89.038574 6.369 96.983986 0.674 98.999611 2.16 120.044533 0.381 122.999634 4.249 124.007454 1.848 129.010254 0.376 130.040085 0.48 132.960678 0.648 134.999725 0.144 136.007568 2.277 138.010666 1.02 138.994568 0.183 139.005905 0.345 149.701401 0.17 149.709518 0.266 149.714066 0.355 149.716263 0.814 149.718735 0.16 149.721695 0.161 149.725113 0.16 154.005508 0.139 156.960693 0.163 158.976425 20.896 163.005875 0.317 164.00119 0.481 166.005707 2.485 170.976517 2.261 171.971848 0.214 173.52182 0.297 173.524811 0.565 173.526596 0.273 173.529633 0.478 183.972015 0.362 184.016327 1.328 199.967026 0.247 217.040436 0.187 217.9776 0.158 227.014069 0.786 234.029373 0.304 234.032181 0.198 234.043289 47.573002 254.025574 0.557 254.542877 0.452 268.00412 0.823 269.012146 8.099 427.98877 13.612 END IONS BEGIN IONS TITLE=CCMSLIB00010148775 PEPMASS=427.989 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=MCE-DRUG NAME=oxiconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ INCHIAUX=QRJJEGAJXVEBNE-HKOYGPOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148775 SCANS=19051 54.033794 3.127 55.041599 0.646 69.044617 3.837 81.044647 38.049 81.049835 0.764 81.053307 0.65 82.052505 100.0 82.057648 2.147 82.061317 1.493 82.063782 0.941 82.067169 0.393 158.976486 15.049 166.005798 2.485 170.976547 1.253 173.525757 0.559 173.529633 0.478 183.972198 0.362 184.016373 1.284 227.014069 0.786 234.043472 20.403 254.025574 0.557 254.542877 0.452 268.00412 0.823 269.012146 8.099 427.98877 13.612 END IONS BEGIN IONS TITLE=CCMSLIB00010148776 PEPMASS=427.989 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=MCE-DRUG NAME=oxiconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ INCHIAUX=QRJJEGAJXVEBNE-HKOYGPOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148776 SCANS=19052 54.033783 3.127 55.041599 0.646 69.044586 3.837 81.044624 38.049 81.049835 0.764 81.053307 0.65 82.052437 100.0 82.0578 2.147 82.061234 1.493 82.063637 0.941 82.067169 0.393 158.976486 15.049 166.005798 2.485 170.976547 1.253 183.972198 0.362 184.016373 1.284 234.043808 9.463 268.004395 0.823 END IONS BEGIN IONS TITLE=CCMSLIB00010148777 PEPMASS=427.989 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=MCE-DRUG NAME=oxiconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ INCHIAUX=QRJJEGAJXVEBNE-HKOYGPOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148777 SCANS=19053 54.033901 0.438 69.044739 1.23 81.044754 8.115 82.052589 100.0 82.057365 1.452 82.061447 1.087 82.063965 0.831 158.976486 8.487 173.525757 0.618 227.014679 0.868 234.043381 22.539 254.025955 0.616 268.003571 0.444 269.012207 8.947 427.988586 3.542 END IONS BEGIN IONS TITLE=CCMSLIB00010148778 PEPMASS=427.989 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=MCE-DRUG NAME=oxiconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ INCHIAUX=QRJJEGAJXVEBNE-HKOYGPOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148778 SCANS=19054 69.04454 1.247 81.044685 5.575 82.052475 100.0 82.057739 2.007 158.97641 5.815 173.529633 1.536 227.012711 1.136 234.043121 13.793 254.025146 1.635 254.542877 1.453 269.012024 16.917 427.9888 43.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010148779 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148779 SCANS=19055 42.033875 1.073 50.015091 0.503 51.022926 8.599 53.038582 1.641 54.03381 0.433 55.017807 0.413 63.022877 1.85 64.030769 0.284 65.038528 6.007 66.046341 3.345 67.054115 0.313 75.022789 0.229 76.030693 0.242 77.038506 14.807 78.033775 3.443 78.046318 2.965 79.054169 4.205 80.049431 0.984 87.022827 0.808 89.038498 1.373 90.046326 0.461 91.054146 15.734 92.025604 1.157 92.049393 1.634 92.061958 0.54 93.033447 0.299 93.057236 22.615999 93.059807 0.239 93.069809 3.556 94.065063 4.494 94.077599 0.395 95.049057 17.030001 96.044312 0.595 102.046303 0.993 103.054131 23.083 104.04937 0.705 104.061958 1.557 105.033394 0.433 105.044647 2.617 105.057297 0.529 105.069817 2.693 106.028679 2.743 106.077713 0.256 107.049057 5.244 107.085419 0.38 110.059975 0.675 113.03846 1.454 114.033653 0.233 115.054146 3.878 116.049431 0.508 117.033432 0.458 117.069832 2.192 118.028641 0.849 118.041206 0.256 118.065041 3.12 118.077644 0.296 119.049057 3.694 119.072899 3.836 119.085449 1.196 120.056892 1.669 120.075539 0.589 120.080719 100.0 120.082771 1.693 120.087303 0.316 121.064697 16.785999 121.06694 0.239 122.072495 1.637 124.03923 1.467 125.038513 0.446 126.046303 2.886 127.041656 0.644 128.049393 0.283 129.05722 0.249 130.028702 0.658 130.064987 0.329 131.049072 1.189 132.044296 0.755 132.056915 0.489 133.064819 1.102 134.072571 1.676 135.044006 1.874 135.080368 1.739 136.088242 0.24 137.038574 0.286 138.04631 0.856 139.054138 10.182 140.049408 7.922 140.061935 0.88 141.069794 5.297 144.044159 0.22 145.028351 1.777 145.039505 0.602 145.064789 0.536 147.080582 0.912 148.088181 1.293 149.059631 9.311 149.0961 0.432 149.107697 0.754 149.700531 0.236 149.709534 0.448 149.715286 1.292 149.717728 0.611 149.722458 0.724 149.724625 0.443 150.04631 1.458 150.067474 2.46 151.054153 1.665 152.049393 0.397 152.061935 0.975 153.05719 30.447001 153.060974 0.25 153.069778 0.508 154.041245 0.632 154.065109 0.36 155.048981 1.084 163.075348 1.061 164.049469 1.302 164.083221 22.979 165.057327 0.801 165.091049 40.835999 166.041306 0.757 166.065125 18.934 167.072922 34.712002 168.056961 0.428 168.08078 8.446 169.064758 3.314 170.060028 0.615 173.515457 0.59 173.51918 0.964 173.521988 0.948 173.524368 1.15 173.526871 0.379 173.533829 0.489 177.057358 0.901 178.06517 2.159 179.04921 0.603 179.060349 0.488 179.073013 0.412 179.106781 26.368 180.044418 1.148 180.080734 0.682 181.052216 19.478001 182.036255 1.32 182.060211 0.239 183.067581 0.336 184.075653 1.303 185.047348 0.398 186.054916 0.66 192.101883 0.751 193.052261 0.646 194.060013 9.766 194.070984 0.226 195.067825 12.948 196.075638 45.844002 196.086105 0.236 197.059708 0.961 206.060074 1.794 206.117752 3.421 207.0439 0.25 207.067932 0.986 209.047211 27.309 211.062759 0.396 213.042099 0.331 221.047241 1.039 222.055099 2.381 223.062851 13.064 224.070679 32.949001 225.07634 0.467 227.057816 0.833 237.042175 1.7 239.0578 1.545 240.065536 0.355 241.037048 0.478 251.081375 0.243 252.05011 0.35 252.065552 80.972 252.077347 0.422 252.080856 0.524 252.085571 0.231 253.068909 0.233 255.052658 8.288 270.05899 0.612 270.062927 0.612 270.069489 0.813 270.076263 88.374001 270.093475 0.531 282.112762 1.178 283.116089 1.442 313.191345 1.114 340.121582 0.558 371.138306 0.733 382.154541 2.117 400.165894 3.87 564.250488 6.242 END IONS BEGIN IONS TITLE=CCMSLIB00010148780 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148780 SCANS=19056 79.054375 0.813 91.054184 1.742 93.069832 0.833 95.049255 0.836 103.05407 2.684 105.069923 1.344 117.070053 0.968 119.085373 1.504 120.080757 80.497002 121.064919 2.173 133.065292 0.802 134.072464 0.874 147.080933 0.788 148.088242 0.806 149.059891 1.623 149.107697 1.275 149.722458 1.225 150.067505 2.51 164.083237 16.724001 165.091141 32.095001 173.515457 0.998 173.518768 1.631 173.521439 1.528 173.524719 1.946 173.533829 0.827 179.106873 25.862 192.101883 1.27 194.059662 0.85 195.067917 1.895 196.075806 8.93 206.117752 5.788 209.047379 1.386 222.055283 0.919 223.062729 1.766 224.070892 21.910999 225.07634 0.79 239.057816 2.613 252.06572 60.111 255.052704 4.272 270.076324 100.0 282.112762 1.993 283.116089 2.439 313.191345 1.885 340.121582 0.943 371.138306 1.24 382.154541 3.582 400.165894 6.547 564.250488 10.559 END IONS BEGIN IONS TITLE=CCMSLIB00010148781 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148781 SCANS=19057 79.054375 0.813 91.054184 1.742 93.069832 0.833 95.049255 0.836 103.054138 2.684 105.069923 1.344 117.070053 0.968 119.085373 1.504 120.08078 72.829002 121.064919 2.173 133.065292 0.802 134.072464 0.874 147.080933 0.788 148.088242 0.806 149.059891 1.623 150.067459 2.51 164.083252 16.724001 165.091187 19.118 173.518768 1.631 173.523804 1.928 179.106949 7.592 194.059662 0.85 195.067917 1.895 196.075806 8.93 206.117706 5.788 209.047379 1.386 222.055283 0.919 223.062729 1.766 224.070923 21.910999 225.07634 0.79 239.057816 2.613 252.06575 38.103001 255.052704 4.272 270.076385 100.0 282.113251 1.489 283.116272 1.754 340.121582 0.943 382.15451 3.582 END IONS BEGIN IONS TITLE=CCMSLIB00010148782 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148782 SCANS=19058 120.080307 12.059 149.722458 11.602 165.091095 31.938999 173.521439 14.471 173.524719 18.43 179.107056 30.166 252.065857 17.540001 270.075623 8.863 282.112823 18.877001 283.11673 23.098 313.191833 12.476 400.167114 15.228 564.250488 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148783 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148783 SCANS=19059 103.053856 0.923 120.080742 85.903 149.107697 1.361 150.067581 1.56 164.083221 17.552999 165.09111 34.25 173.515457 1.065 173.525711 1.931 173.533829 0.883 179.106827 27.599001 192.101883 1.355 206.117813 5.455 224.070663 3.042 252.065704 64.148003 270.076294 100.0 282.112305 1.833 283.114899 1.745 313.190979 2.011 371.138306 1.323 382.154602 3.286 400.165588 6.987 END IONS BEGIN IONS TITLE=CCMSLIB00010148784 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148784 SCANS=19060 79.054375 0.813 91.054184 1.742 93.069832 0.833 95.049255 0.836 103.054138 2.684 105.069923 1.344 117.070053 0.968 119.085373 1.504 120.080795 72.829002 121.064919 2.173 133.065292 0.802 134.072464 0.874 147.080933 0.788 148.088242 0.806 149.059891 1.623 150.067459 2.51 164.083267 16.724001 165.091171 19.118 173.518768 1.631 179.106903 7.592 194.059662 0.85 195.067917 1.895 196.075806 8.93 206.117706 5.788 209.047379 1.386 222.055283 0.919 223.062729 1.766 224.070923 21.910999 225.07634 0.79 239.057816 2.613 252.06572 38.103001 255.052704 4.272 270.076324 100.0 282.113251 1.489 283.116272 1.754 340.121582 0.943 382.15451 3.582 END IONS BEGIN IONS TITLE=CCMSLIB00010148785 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148785 SCANS=19061 120.080307 12.059 149.722458 11.602 165.091095 31.938999 173.521439 14.471 179.107056 30.166 252.065857 17.540001 270.075623 8.863 282.112823 18.877001 283.11673 23.098 313.191833 12.476 400.167114 15.228 564.250732 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148786 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148786 SCANS=19062 103.053856 0.923 120.08075 85.903 149.107697 1.361 150.067581 1.56 164.083221 17.552999 165.09111 34.25 173.525711 1.931 179.106812 27.599001 192.101883 1.355 206.117813 5.455 224.070663 3.042 252.065643 64.148003 270.076202 100.0 282.112305 1.833 283.114899 1.745 313.190979 2.011 371.138306 1.323 382.154602 3.286 400.165588 6.987 END IONS BEGIN IONS TITLE=CCMSLIB00010148787 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148787 SCANS=19063 42.033932 0.212 45.509602 0.251 46.99509 0.142 50.01519 1.597 51.023006 2.968 53.00227 2.981 55.017918 0.108 60.98402 0.163 61.010643 0.149 62.018356 0.17 63.997768 0.496 65.038612 3.036 66.046432 1.211 70.065071 0.293 74.015129 5.66 75.022957 53.285999 75.025505 0.473 75.028419 0.09 76.030792 1.024 79.017853 0.196 79.021156 0.987 80.025711 0.122 84.983994 4.346 86.999641 1.414 88.075455 0.423 93.033546 4.63 94.041359 4.234 101.015388 0.081 110.999687 8.755 111.00415 0.083 111.044113 2.387 114.091377 1.53 114.994606 0.121 121.039703 0.38 129.004547 0.201 129.007416 0.059 129.010239 32.223999 129.012604 0.203 129.015533 0.325 129.018372 0.084 138.969315 0.167 138.977402 0.065 138.981186 0.069 138.984589 0.099 138.988464 0.433 138.994614 86.323997 138.997284 0.089 139.000641 0.667 139.005722 28.797001 139.008331 0.106 139.011856 0.21 139.016037 0.09 139.020187 0.289 140.002975 0.169 146.945969 0.572 149.715271 0.217 149.717941 0.107 173.523392 0.15 173.525299 0.13 173.528214 0.131 181.998917 0.32 182.006729 0.197 182.016083 0.084 182.018692 0.1 182.021866 0.227 182.024658 0.165 182.027405 0.727 182.036926 100.0 182.044464 0.419 182.046478 0.679 182.049225 0.387 182.051758 0.078 182.055191 0.141 182.067398 0.277 182.074493 0.34 190.935623 0.322 269.105652 8.764 END IONS BEGIN IONS TITLE=CCMSLIB00010148788 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148788 SCANS=19064 45.510098 0.275 62.018295 0.378 70.064987 0.622 79.021004 0.887 88.075455 0.94 93.033333 0.459 110.999641 0.62 111.043915 0.47 114.091293 1.509 129.010056 4.137 138.969315 0.37 138.994431 81.184998 139.005447 5.022 139.020187 0.641 146.945831 1.27 173.523666 0.312 173.528214 0.291 181.998917 0.71 182.006729 0.439 182.037003 100.0 182.055634 0.314 182.067398 0.615 182.074493 0.755 190.935623 0.716 269.105652 19.472 END IONS BEGIN IONS TITLE=CCMSLIB00010148789 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148789 SCANS=19065 62.018349 0.466 70.064987 0.766 79.021004 1.092 88.075333 0.459 93.033333 0.566 110.999641 0.764 111.043915 0.579 114.091179 1.48 129.010056 5.096 138.969315 0.456 138.994415 100.0 139.005447 6.185 139.020187 0.79 173.523285 0.384 182.037018 26.004999 182.055634 0.387 END IONS BEGIN IONS TITLE=CCMSLIB00010148790 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148790 SCANS=19066 45.510098 0.275 62.018234 0.345 88.075363 0.94 114.091232 1.509 138.994522 6.648 146.945709 1.27 173.528214 0.291 181.998917 0.71 182.006805 0.439 182.037003 100.0 182.067398 0.615 182.07457 0.755 269.106018 2.623 END IONS BEGIN IONS TITLE=CCMSLIB00010148791 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148791 SCANS=19067 88.075668 0.907 114.091599 1.117 138.995071 1.56 146.946121 0.767 173.524063 0.428 181.998917 0.705 182.006638 0.436 182.036972 100.0 182.074402 0.725 190.935623 0.982 269.105591 26.690001 END IONS BEGIN IONS TITLE=CCMSLIB00010148792 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148792 SCANS=19068 62.018539 0.376 70.064957 0.766 79.021088 0.321 88.075333 0.459 93.033333 0.566 110.999702 0.764 111.043915 0.579 114.091255 1.48 129.010101 5.096 138.969315 0.456 138.994446 100.0 139.005432 6.185 139.020187 0.79 182.037064 26.004999 END IONS BEGIN IONS TITLE=CCMSLIB00010148793 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148793 SCANS=19069 45.510098 0.275 88.075386 0.94 114.09124 1.509 138.994522 6.648 146.945374 0.299 181.998917 0.71 182.006805 0.439 182.037003 100.0 182.067398 0.615 182.074585 0.755 269.105957 2.623 END IONS BEGIN IONS TITLE=CCMSLIB00010148794 PEPMASS=269.105 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=MCE-DRUG NAME=moclobemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) INCHIAUX=YHXISWVBGDMDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148794 SCANS=19070 88.075653 0.907 114.091553 1.117 138.995102 1.56 173.524063 0.428 181.998978 0.705 182.006638 0.436 182.036972 100.0 182.074402 0.725 269.10556 26.690001 END IONS BEGIN IONS TITLE=CCMSLIB00010148795 PEPMASS=291.126 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=MCE-DRUG NAME=carbinoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148795 SCANS=19071 41.038654 0.042 41.516449 0.073 41.768436 0.26 44.049461 0.187 46.99506 0.085 50.510723 0.163 51.023014 0.06 52.018234 0.045 58.932678 0.044 61.010651 0.068 62.015152 0.145 62.018463 0.435 63.022953 3.293 64.018196 0.103 65.038589 1.188 70.064964 0.165 72.080727 1.962 74.015182 0.049 74.930702 0.151 75.022964 0.049 77.038605 0.146 78.033882 0.077 79.041656 0.217 86.015121 0.072 87.022942 1.479 88.018196 0.363 88.030739 0.206 88.075722 0.477 89.038597 3.349 90.033836 0.257 90.046455 0.128 91.05423 0.099 93.901512 0.253 95.04921 0.27 96.044441 0.212 98.015167 0.044 99.022949 0.131 102.046471 0.066 106.065109 0.412 111.023048 0.074 113.03862 5.121 114.033882 0.884 114.046478 0.556 115.054306 1.439 116.049561 0.324 116.062149 0.137 117.057381 0.309 126.046509 0.098 127.041756 0.071 127.054298 0.079 128.049561 0.579 132.044525 0.064 132.057068 0.245 137.038681 0.259 138.046494 0.485 138.92598 0.14 139.042297 0.039 139.048004 0.09 139.054337 15.496 139.056686 0.315 139.060532 0.122 140.049591 10.966 140.052124 0.089 140.055817 0.061 140.062134 4.766 140.064651 0.076 141.057404 0.437 141.069992 0.192 145.06488 0.054 146.06015 0.118 149.704391 0.052 149.709641 0.091 149.713043 0.096 149.715698 0.201 149.717422 0.081 149.718781 0.096 149.727875 0.059 152.062088 0.04 156.892059 0.147 164.049774 0.192 165.057663 0.307 166.054611 0.091 166.057083 0.19 166.065369 31.659 166.073669 0.19 166.076019 0.092 166.078445 0.053 167.040039 0.309 167.046616 0.242 167.052811 0.075 167.057617 0.091 167.059891 0.176 167.062302 0.241 167.064728 0.557 167.073151 100.0 167.081573 0.729 167.083908 0.287 167.086288 0.174 167.088776 0.124 167.091064 0.04 167.093552 0.038 167.095871 0.058 167.09903 0.282 167.103119 0.039 167.10672 0.334 167.11618 0.148 168.076752 0.039 171.915741 0.827 173.521454 0.096 173.523956 0.104 174.90303 0.175 180.08107 0.311 181.088943 0.071 184.07608 0.128 189.926285 0.694 201.034348 0.545 201.997894 0.236 202.021606 0.059 202.04213 82.412003 202.050827 0.461 202.053329 0.548 202.056412 0.217 202.062851 0.06 202.065338 0.043 202.076096 0.185 202.086945 0.292 216.057724 0.209 246.06839 1.734 249.930252 0.313 291.126709 3.921 END IONS BEGIN IONS TITLE=CCMSLIB00010148796 PEPMASS=291.126 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=MCE-DRUG NAME=carbinoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148796 SCANS=19072 41.767017 0.179 41.769127 0.233 44.049461 0.388 62.018353 0.475 70.064964 0.341 72.080727 4.062 74.930702 0.312 88.075722 0.988 106.064972 0.329 149.709641 0.188 166.065643 0.406 167.039932 0.64 167.046555 0.501 167.073227 100.0 167.099152 0.583 167.10672 0.692 167.11618 0.306 171.916153 0.259 173.521286 0.198 174.903519 0.179 180.081268 0.192 189.926392 0.598 201.034286 0.23 201.997894 0.489 202.04216 78.022003 202.076096 0.384 202.086945 0.605 246.068665 1.14 249.930359 0.647 291.126709 8.117 END IONS BEGIN IONS TITLE=CCMSLIB00010148797 PEPMASS=291.126 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=MCE-DRUG NAME=carbinoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148797 SCANS=19073 41.767017 0.179 41.769127 0.233 44.049461 0.388 62.018353 0.475 70.064964 0.341 72.080643 4.062 74.930702 0.312 88.075729 0.257 106.064972 0.329 166.065643 0.406 167.039932 0.64 167.046555 0.501 167.073212 100.0 167.099152 0.583 167.10672 0.692 167.11618 0.306 174.903519 0.179 180.081268 0.192 189.926758 0.228 201.034286 0.23 202.042282 4.874 END IONS BEGIN IONS TITLE=CCMSLIB00010148798 PEPMASS=291.126 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=MCE-DRUG NAME=carbinoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148798 SCANS=19074 72.080803 3.741 88.075722 1.33 167.073334 5.198 189.926254 0.364 201.99791 0.659 202.04216 100.0 202.076111 0.379 202.08699 0.744 246.06868 1.303 249.930252 0.872 291.126709 10.926 END IONS BEGIN IONS TITLE=CCMSLIB00010148799 PEPMASS=291.126 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=MCE-DRUG NAME=carbinoxamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148799 SCANS=19075 72.080757 4.226 88.075714 1.166 149.709641 0.241 167.073273 10.083 171.916153 0.332 173.521286 0.254 189.9263 0.766 201.997864 0.612 202.042145 100.0 202.07608 0.492 202.086899 0.775 246.068649 1.461 249.930573 0.405 291.126709 2.493 END IONS BEGIN IONS TITLE=CCMSLIB00010148800 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148800 SCANS=19076 41.038601 3.405 42.033798 9.45 43.017834 3.201 44.049454 12.573 47.012722 11.874 50.01516 2.364 51.022953 38.855999 52.01823 0.846 53.038586 14.047 54.03373 34.741001 55.054111 11.622 56.049316 8.381 58.065014 49.455002 65.038589 0.859 67.041588 1.415 67.054054 4.835 68.049355 17.18 69.033279 15.917 69.069656 2.914 70.064842 5.258 71.049103 2.045 72.080605 95.940002 72.085495 1.327 73.088348 1.997 74.015076 0.612 74.096359 3.301 76.030701 0.987 77.038528 13.508 78.046371 2.127 79.054024 18.721001 80.0494 19.073999 81.057228 13.945 81.069572 6.371 82.064796 23.212999 83.085136 4.055 84.080521 3.707 86.096329 10.532 87.022827 0.797 91.053963 17.788 94.064972 16.127001 95.049095 43.179001 95.07267 5.339 95.08532 1.262 96.044449 0.558 96.080673 49.573002 97.028099 28.552 98.01503 0.798 98.096428 0.604 102.046356 4.079 105.033318 39.014999 105.044693 6.132 105.069801 5.015 106.065132 0.831 107.048912 25.464001 107.084915 1.423 108.080612 5.873 109.088348 6.775 114.091263 1.132 115.05423 2.406 117.069748 1.717 121.064751 1.336 122.096077 6.996 124.111725 74.514999 126.046341 1.638 127.054161 1.185 128.061981 11.878 129.069641 13.831 139.054077 0.591 141.06987 3.273 142.122498 71.128998 143.085449 2.805 149.713165 0.805 149.715591 1.641 150.046417 1.632 152.062057 5.566 157.064606 1.996 161.038803 0.776 162.046463 0.551 171.116623 7.888 173.059204 1.298 173.519852 1.289 173.52832 1.58 173.531082 1.709 180.080994 2.319 185.059418 1.679 187.075241 1.735 189.127258 11.821 199.111649 4.282 258.148529 3.169 267.13797 1.775 284.098511 2.76 340.227234 10.043 358.237701 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148801 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148801 SCANS=19077 41.038509 3.405 42.033714 9.45 43.01778 3.201 44.049343 10.886 47.012638 11.866 51.022823 4.997 53.03846 3.468 54.033615 33.676998 55.054016 11.622 56.049213 8.381 58.064941 49.455002 67.041496 1.324 67.054001 4.835 68.049171 17.18 69.033218 15.917 69.06958 2.914 70.064743 5.258 72.080498 95.940002 72.085495 1.327 73.088348 1.997 74.096283 1.677 77.0383 1.848 79.053925 18.721001 80.049156 4.709 81.057014 5.014 81.069496 6.371 82.064713 23.212999 83.085136 4.055 84.080269 2.985 86.096115 2.875 91.053963 17.788 94.064796 16.127001 95.048935 7.113 95.07251 5.339 95.08519 1.22 96.080368 21.243999 97.028008 28.552 105.033188 39.014999 105.069603 1.67 107.048912 25.464001 107.084915 1.423 108.080551 5.873 109.088295 6.775 117.069748 1.717 121.064751 1.336 122.096031 6.996 124.111595 74.514999 128.061966 2.089 129.069641 13.831 142.122314 59.743 143.085403 2.805 157.064606 1.996 171.116623 7.888 173.059204 1.298 173.519852 1.289 173.52832 1.58 173.531082 1.709 180.080994 2.319 185.059418 1.679 187.075241 1.735 189.127258 11.821 199.111649 4.282 258.148529 3.169 267.13797 1.775 284.098511 2.76 340.227234 10.043 358.237701 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148802 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148802 SCANS=19078 41.038509 3.549 42.033749 9.85 43.01778 3.336 44.049381 11.346 47.012642 12.368 51.022823 5.209 53.03846 3.615 54.03368 35.102001 55.054077 12.114 56.049339 4.155 58.064953 51.547001 67.041496 1.38 67.054039 5.04 68.049232 17.907 69.033264 16.591 69.069603 2.764 70.064949 1.595 72.080528 100.0 72.085495 1.383 73.088348 2.081 74.096283 1.748 77.0383 1.926 79.053993 19.513 80.04921 4.908 81.057091 5.226 81.069626 3.369 82.064835 5.131 83.085297 3.062 86.096115 2.997 91.053986 18.540001 94.064888 16.809999 95.048935 7.414 95.072723 2.245 96.080505 6.961 97.02816 14.229 105.033302 40.666 105.069618 1.741 107.048958 26.541 108.080627 6.122 109.088348 2.731 117.069748 1.79 121.064751 1.392 124.112106 1.309 128.061966 2.177 129.069687 14.417 142.122574 39.733002 143.085403 2.924 157.064606 2.08 171.116913 4.19 173.531082 1.781 180.080994 2.418 189.127914 2.5 END IONS BEGIN IONS TITLE=CCMSLIB00010148803 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148803 SCANS=19079 42.033649 8.162 44.049259 5.966 47.012585 1.655 54.033539 34.993999 55.053944 12.283 56.049164 11.248 58.064846 7.967 67.053879 1.939 68.049095 13.866 69.033104 8.635 69.069519 3.911 70.064705 7.056 72.080368 30.056 79.05381 11.702 80.048973 1.929 81.056763 2.018 81.069435 8.55 82.064682 31.153 83.085052 5.442 84.080269 4.006 91.053833 5.086 94.064651 11.135 95.072426 7.166 95.08519 1.637 96.080322 28.51 97.027939 38.317001 105.03302 29.768999 105.069588 1.886 107.048676 6.435 107.084915 1.91 108.080383 3.403 109.088188 9.092 122.096039 9.389 124.111565 100.0 129.069489 5.016 142.122177 80.176003 171.116409 10.586 173.059204 1.741 173.519852 1.73 185.059418 2.253 187.075241 2.328 189.127121 15.864 199.111511 5.747 258.148468 3.629 267.13797 2.382 340.226959 8.513 358.23764 36.243 END IONS BEGIN IONS TITLE=CCMSLIB00010148804 PEPMASS=358.238 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=MCE-DRUG NAME=oxybutynin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148804 SCANS=19080 42.033756 1.225 44.049328 1.141 54.033577 5.733 55.054012 2.308 56.049183 2.599 68.049072 1.742 69.069687 1.139 70.064667 1.649 72.080406 4.696 79.053802 1.63 81.06945 1.544 82.06472 7.239 83.085075 1.664 94.064636 1.744 96.080383 6.304 97.027969 7.67 105.033043 6.036 109.088707 1.374 122.096016 2.874 124.111626 51.151001 142.122253 25.164 171.116821 2.277 173.52832 1.58 189.127258 3.65 199.111984 1.694 258.14859 3.169 284.098511 2.76 340.227386 10.043 358.237701 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148806 PEPMASS=882.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Elbasvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C INCHI=InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 INCHIAUX=BVAZQCUMNICBAQ-PZHYSIFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148806 SCANS=19082 173.512573 30.330999 173.51532 39.182999 173.521759 100.0 173.531158 79.380997 173.533966 33.408001 END IONS BEGIN IONS TITLE=CCMSLIB00010148809 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148809 SCANS=19085 42.033855 0.345 44.049427 0.227 46.062542 0.203 46.065056 30.188 46.068089 1.113 46.995075 0.197 51.022968 0.455 51.529579 0.08 53.013481 0.188 53.997528 0.103 56.049507 0.398 57.934841 0.937 58.024895 0.086 58.028732 97.213997 58.031601 0.934 58.035355 0.485 58.037392 0.243 58.065144 2.379 59.930233 0.934 61.01067 0.215 62.018456 0.316 62.989933 0.333 77.038597 1.179 77.940826 0.107 79.054176 1.188 84.044418 0.216 86.056961 0.21 86.06002 100.0 86.062393 1.817 86.065369 0.47 86.069382 0.379 86.071983 0.284 91.05423 1.201 92.903717 0.093 93.06987 1.436 93.90152 0.148 94.899094 0.803 95.049171 1.437 102.914711 0.077 103.054222 1.454 104.93042 0.077 105.044754 0.221 105.06987 1.338 106.925941 0.098 107.085587 0.318 114.055107 0.198 119.049332 0.082 119.917465 0.129 120.057076 0.095 121.064812 1.159 121.101265 1.476 121.912987 0.162 131.085617 0.355 135.080612 0.293 137.92807 0.517 138.935837 0.17 139.923492 0.635 140.931335 0.248 149.059845 0.625 149.096176 0.434 149.71582 0.365 152.951477 0.31 154.946945 0.376 157.890549 0.25 162.127914 0.114 171.915894 0.082 172.914001 1.648 173.523682 0.179 173.52623 0.079 175.900879 0.08 178.122971 0.257 190.924683 1.018 190.929611 0.076 206.072266 0.415 206.082077 0.33 206.106491 0.239 206.108688 0.166 206.117996 61.796001 206.127045 0.166 206.129456 0.217 206.132462 0.092 206.154465 0.348 206.163544 0.455 208.133957 0.276 224.129044 0.375 250.929321 0.207 251.176208 8.07 END IONS BEGIN IONS TITLE=CCMSLIB00010148810 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148810 SCANS=19086 42.033794 0.559 44.049427 0.368 46.062542 0.328 46.065056 48.851002 46.068089 1.801 46.069942 0.541 58.028637 77.489998 58.031914 1.512 58.035355 0.785 58.037392 0.393 58.065014 0.764 59.930031 0.321 62.018372 0.449 79.054047 1.135 86.059906 44.500999 86.065567 0.76 86.069382 0.614 86.071983 0.46 91.054085 0.793 93.069756 1.494 95.049126 0.605 103.054146 1.218 105.069771 1.624 121.064743 1.445 137.928162 0.556 139.923447 0.715 172.914154 1.9 190.924881 1.648 206.072266 0.672 206.082077 0.533 206.118057 100.0 206.154465 0.563 206.163544 0.735 208.133957 0.447 224.129044 0.606 250.929321 0.336 251.176208 13.06 END IONS BEGIN IONS TITLE=CCMSLIB00010148811 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148811 SCANS=19087 42.033794 0.721 46.065079 28.431 46.067589 0.479 46.06876 0.656 58.028637 100.0 58.031914 1.951 58.03384 1.824 58.035355 1.013 58.037392 0.507 58.06506 0.987 59.930031 0.414 62.018372 0.579 79.054047 1.464 86.059906 57.428001 86.065567 0.981 86.069382 0.792 86.071983 0.594 91.054085 1.023 93.069756 1.928 95.049126 0.781 103.054146 1.572 105.069771 2.096 121.064743 1.865 137.928162 0.718 139.923447 0.922 206.117096 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010148812 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148812 SCANS=19088 44.049427 0.424 46.062542 0.379 46.065086 56.298 46.067593 1.101 46.068794 1.293 46.069946 0.612 58.028809 0.411 86.060081 3.612 172.914276 2.113 190.924896 1.899 206.072159 0.767 206.082794 0.53 206.118164 100.0 206.1633 0.652 208.133942 0.515 224.128952 0.699 250.929321 0.387 251.176254 15.05 END IONS BEGIN IONS TITLE=CCMSLIB00010148813 PEPMASS=251.175 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=MCE-DRUG NAME=rivastigmine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 INCHI=InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 INCHIAUX=XSVMFMHYUFZWBK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148813 SCANS=19089 46.06501 46.981998 46.067463 1.801 46.068558 1.22 46.069939 0.541 58.028599 1.199 58.064964 0.711 86.059853 11.293 172.914032 1.9 190.924866 1.564 206.072357 0.672 206.081451 0.533 206.117966 100.0 206.154465 0.563 206.163727 0.735 208.134003 0.256 224.12915 0.542 251.175995 2.972 END IONS BEGIN IONS TITLE=CCMSLIB00010148814 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148814 SCANS=19090 41.038647 1.662 41.779633 0.224 42.033882 3.211 43.054283 0.213 44.049507 3.673 45.044777 0.627 53.038616 1.113 54.033836 0.191 55.054222 21.344 56.049469 3.788 57.044685 9.006 58.052567 0.187 58.065098 8.349 59.060406 0.283 65.038582 0.312 67.041573 0.199 67.054161 3.344 68.013092 0.127 68.049408 0.857 69.044655 8.536 69.057327 0.12 69.069801 0.827 70.052505 0.29 70.064995 0.716 71.06031 0.661 77.038513 0.51 79.021103 0.407 79.054146 1.203 80.049393 2.778 81.044624 0.386 81.057281 0.297 81.069763 1.162 82.052528 0.867 82.065086 0.76 83.06031 0.972 83.072998 0.184 83.085419 2.401 84.068169 0.658 84.080681 4.498 85.03952 1.333 85.075951 4.165 91.054192 0.352 93.057236 0.226 93.069778 0.863 94.065063 1.401 95.049141 0.458 95.060371 0.266 95.085426 1.943 96.05542 0.162 96.080666 0.908 97.039665 0.15 97.076019 0.277 98.071243 0.137 98.096352 3.823 100.111977 2.111 105.06987 0.51 106.065079 0.207 107.072937 0.246 108.080643 0.194 110.096344 1.658 111.091652 1.754 112.112022 1.207 114.037071 0.953 120.080788 0.194 122.09639 7.812 124.09948 0.211 126.091232 0.523 127.12294 1.314 128.052643 0.393 137.107101 0.499 139.122986 31.544001 139.125427 0.246 139.129379 0.213 149.701767 0.175 149.710236 0.279 149.713959 0.216 149.716354 0.447 149.724747 0.238 149.732971 0.137 160.042786 0.865 166.134109 0.584 167.10733 0.298 167.109604 0.694 167.118027 100.0 167.126358 0.572 167.12883 0.166 167.13118 0.134 167.135803 0.127 167.151199 0.386 173.521576 0.163 173.523178 0.347 173.526215 0.329 173.528442 0.252 178.134262 1.09 180.149704 3.423 224.139877 0.819 298.158386 0.492 326.153442 14.128 END IONS BEGIN IONS TITLE=CCMSLIB00010148815 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148815 SCANS=19091 42.033852 0.575 44.0494 1.282 55.054058 8.715 56.049316 2.207 57.044552 9.322 58.064907 3.055 67.053947 1.724 68.049316 0.645 69.044495 6.068 69.069664 0.707 70.064781 0.721 79.021103 0.847 79.053902 1.068 80.04921 2.971 81.04454 0.802 81.06955 1.187 82.052605 0.562 83.060234 1.083 83.085251 2.899 84.080528 4.235 85.039391 1.88 85.07579 2.667 93.069603 0.893 94.06485 1.448 95.085312 2.682 96.080544 1.371 98.096214 3.848 100.111877 4.39 110.096252 3.398 111.091606 1.735 112.111969 2.024 114.037071 1.981 122.096329 4.347 126.091225 1.088 127.12294 2.733 128.052643 0.817 137.106949 1.037 139.12291 20.84 160.042786 1.799 167.118057 100.0 167.151199 0.804 173.52623 0.683 173.528442 0.523 178.134262 2.266 180.149734 2.941 224.139877 1.703 298.158386 1.024 326.153442 29.379999 END IONS BEGIN IONS TITLE=CCMSLIB00010148816 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148816 SCANS=19092 79.021042 1.647 126.09108 1.502 127.122887 3.125 139.12262 2.671 167.118011 100.0 173.528442 1.337 180.149628 1.51 224.140213 3.164 326.154419 8.987 END IONS BEGIN IONS TITLE=CCMSLIB00010148817 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148817 SCANS=19093 42.033852 1.767 44.0494 3.937 55.054043 26.757999 56.049328 6.777 57.044544 28.622999 58.064907 9.381 67.053947 5.293 68.049316 1.982 69.044479 18.632 69.069664 2.171 70.064781 2.214 79.053902 3.281 80.049217 9.121 81.04454 2.463 81.06955 3.645 82.052605 1.726 83.060188 3.325 83.085251 8.901 84.080528 13.002 85.03936 5.774 85.075806 8.188 93.069603 2.741 94.06485 4.447 95.085312 8.234 96.080498 4.21 98.096199 11.816 100.111877 13.479 110.096268 10.432 111.091545 5.327 112.111977 6.214 114.03701 6.084 122.096306 13.347 127.122932 3.189 137.106949 3.185 139.122925 63.987999 160.042831 1.78 167.118118 100.0 178.134216 6.958 END IONS BEGIN IONS TITLE=CCMSLIB00010148818 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148818 SCANS=19094 79.021149 1.58 127.123001 2.203 167.118027 100.0 173.52623 1.275 224.139572 3.176 298.158386 1.91 326.15332 54.800999 END IONS BEGIN IONS TITLE=CCMSLIB00010148819 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148819 SCANS=19095 55.054115 2.282 56.049278 0.607 57.044571 4.273 69.044525 1.967 80.049164 0.938 83.060295 0.742 83.085251 1.721 84.080513 1.8 85.039421 1.524 85.075745 1.388 95.08532 1.095 96.080635 0.631 98.09623 3.257 100.11187 2.507 110.096237 2.362 111.091713 0.963 112.111954 1.143 114.037201 0.877 122.096359 3.274 126.091301 1.088 127.122932 2.733 128.052643 0.817 137.106949 0.799 139.122925 19.483 160.04277 1.799 167.118088 100.0 167.151199 0.804 178.134323 1.966 180.14975 2.941 224.139954 1.431 END IONS BEGIN IONS TITLE=CCMSLIB00010148820 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148820 SCANS=19096 42.033852 1.767 44.049419 3.937 55.054043 26.757999 56.049339 6.777 57.044544 28.622999 58.064915 9.381 67.053978 5.293 68.049316 1.982 69.044495 18.632 69.069664 2.171 70.064781 2.214 79.053902 3.281 80.049232 9.121 81.04454 2.463 81.06955 3.645 82.052605 1.726 83.060188 3.325 83.085258 8.901 84.080528 13.002 85.03936 5.774 85.07579 8.188 93.069603 2.741 94.06485 4.447 95.085304 8.234 96.080544 4.21 98.096207 11.816 100.111877 13.479 110.096268 10.432 111.091545 5.327 112.112 6.214 114.037064 6.084 122.096321 13.347 127.122932 3.189 137.106949 3.185 139.122925 63.987999 160.042831 1.78 167.118118 100.0 178.134216 6.958 END IONS BEGIN IONS TITLE=CCMSLIB00010148821 PEPMASS=326.153 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=MCE-DRUG NAME=Mecillinam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 INCHIAUX=BWWVAEOLVKTZFQ-ISVUSNJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148821 SCANS=19097 79.021248 1.58 127.123001 2.203 167.117966 100.0 224.139496 3.176 298.158386 1.91 326.153107 54.800999 END IONS BEGIN IONS TITLE=CCMSLIB00010148822 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CORTICOSTERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148822 SCANS=19098 91.054138 41.722 93.069977 45.473999 97.064674 54.943001 105.069542 68.494003 107.085632 40.751999 121.064644 88.569 123.080231 45.035999 145.101364 41.216 149.707993 37.533001 149.712555 48.916 173.521378 49.706001 329.210419 51.401001 347.223083 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148823 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CORTICOSTERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148823 SCANS=19099 91.054138 47.106998 93.069977 51.341999 97.064674 62.034 105.069542 77.334 107.085632 46.011002 121.064758 100.0 123.079865 50.848 145.101364 46.535 149.712555 55.229 END IONS BEGIN IONS TITLE=CCMSLIB00010148824 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CORTICOSTERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148824 SCANS=19100 121.064552 100.0 123.080627 50.932999 173.52095 60.368999 END IONS BEGIN IONS TITLE=CCMSLIB00010148825 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CORTICOSTERONE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148825 SCANS=19101 121.064598 53.993999 149.707993 37.533001 173.521912 38.987999 329.210419 51.401001 347.223083 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148826 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Poseltinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2occ3)ccc1 INCHI=InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=LZMJNVRJMFMYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148826 SCANS=19102 55.017773 20.604 58.064972 46.825001 70.064941 58.191002 72.080551 25.030001 110.059822 41.564999 117.057335 27.579 119.072678 18.65 122.059723 20.848 149.71666 25.256001 164.070297 20.74 173.528152 21.481001 173.53006 22.325001 250.062683 17.455999 414.156586 13.092 471.215546 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148827 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Poseltinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2occ3)ccc1 INCHI=InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=LZMJNVRJMFMYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148827 SCANS=19103 55.017773 36.817001 58.064976 83.670998 70.064964 100.0 72.080505 42.375 110.059822 74.272003 117.057335 49.279999 119.072678 33.326 122.059723 37.252998 164.070435 37.060001 173.528152 38.383999 250.062683 31.191 END IONS BEGIN IONS TITLE=CCMSLIB00010148828 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Poseltinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2occ3)ccc1 INCHI=InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=LZMJNVRJMFMYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148828 SCANS=19104 149.71666 25.256001 173.529907 20.216999 471.215546 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148829 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Poseltinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2occ3)ccc1 INCHI=InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=LZMJNVRJMFMYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148829 SCANS=19105 58.064968 57.699001 70.064926 100.0 72.080589 43.014 164.070084 24.893999 173.530197 38.365002 414.156586 22.499001 END IONS BEGIN IONS TITLE=CCMSLIB00010148830 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148830 SCANS=19106 45.987053 1.253 51.022728 4.955 60.986168 6.808 61.010399 12.07 63.022633 13.557 65.038292 14.298 68.996948 0.854 74.014732 1.053 75.022568 18.410999 76.030609 0.883 77.038239 4.79 78.996719 11.047 87.022583 1.953 89.038216 20.916 91.054054 0.968 95.048935 2.729 97.00737 5.151 101.03817 3.508 103.054207 6.755 105.033615 1.79 106.991875 2.126 115.053932 100.0 115.062263 1.68 119.048904 2.268 123.00563 0.868 123.976402 1.04 125.002769 1.955 127.054298 2.703 129.033234 48.345001 129.044098 2.456 139.000397 8.353 139.054138 1.079 141.016205 1.788 141.987335 2.56 143.036194 0.842 143.049026 42.973999 145.064865 7.971 149.710754 1.057 149.714172 1.065 149.718552 1.266 150.04599 1.134 155.060455 5.322 157.010895 21.996 166.99556 7.551 171.027115 0.707 171.044083 73.741997 185.006058 2.872 189.054932 2.694 194.99028 30.743 202.078018 6.347 213.001373 1.666 215.08609 1.862 216.093353 1.242 217.101639 2.415 226.078064 2.649 227.086151 1.206 228.093948 1.645 244.088928 0.602 273.091248 81.363998 END IONS BEGIN IONS TITLE=CCMSLIB00010148831 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148831 SCANS=19107 61.010635 1.686 68.996948 1.05 78.997101 1.554 95.049423 1.309 97.007576 3.864 103.054207 8.302 105.033615 2.2 106.991875 2.613 115.054283 24.618999 123.00563 1.066 125.002769 2.403 127.054298 3.322 129.033554 20.042999 139.000595 4.938 141.016205 2.197 143.036209 1.035 143.049255 24.732 145.064865 9.797 155.060455 6.542 157.010971 15.952 166.99556 9.28 171.027115 0.869 171.044373 27.531 185.006058 3.53 189.054932 3.311 194.99028 37.785 202.078018 7.8 213.001373 2.048 215.08609 2.289 216.093353 1.526 217.101639 2.969 226.078064 3.256 227.086151 1.482 228.093948 2.022 244.088928 0.74 273.091248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148832 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148832 SCANS=19108 61.010635 6.126 68.996948 3.814 78.997101 5.646 95.049423 4.755 97.007576 14.036 103.054207 30.156 105.033615 7.989 106.991875 9.491 115.054283 89.424004 123.00563 3.873 125.002769 8.727 127.054298 12.066 129.033554 72.801003 139.000595 17.937 141.016205 7.981 143.036209 3.76 143.049255 89.833 145.064865 35.585999 155.060455 23.761 157.010971 57.943001 166.995636 33.709 171.027115 3.156 171.044373 100.0 185.006058 12.823 189.054932 12.027 202.078018 28.333 215.08609 8.314 216.093353 5.544 217.101639 10.783 226.078064 11.828 227.086151 5.383 228.093948 7.345 244.088928 2.686 273.091431 56.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010148833 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148833 SCANS=19109 166.995285 2.43 194.99028 37.785 213.001373 2.048 273.091217 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148834 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148834 SCANS=19110 61.010654 5.844 78.997131 4.608 95.049545 4.755 97.007637 13.093 103.054253 30.156 105.033676 7.989 106.991875 8.771 115.054321 89.424004 123.005745 3.873 125.002823 8.727 127.054527 10.531 129.0336 72.801003 139.000702 16.962999 141.016312 7.981 143.049316 89.833 145.064926 32.678001 155.060608 23.729 157.011047 57.943001 166.995773 33.709 171.044495 100.0 185.006058 12.823 189.055161 12.027 202.07811 28.333 215.08606 8.314 216.093674 5.544 217.101669 10.783 226.0784 9.268 227.086502 5.383 228.094193 6.524 273.091705 56.332001 END IONS BEGIN IONS TITLE=CCMSLIB00010148835 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148835 SCANS=19111 40.018097 0.784 41.038445 0.187 52.017998 1.744 54.033638 0.302 55.017658 0.942 56.049412 0.105 63.022602 0.365 64.013733 0.149 64.017891 25.636 64.021889 0.41 64.024246 0.515 65.025879 0.13 65.038322 0.497 66.033562 1.818 67.02877 0.145 67.053848 0.683 72.983528 0.179 76.017929 0.122 79.05397 0.189 81.044395 2.198 82.028404 5.686 82.03405 0.088 82.064728 0.318 83.072586 0.106 84.044128 0.193 84.080406 0.114 89.038177 0.787 90.046005 0.359 91.028748 7.261 91.03521 0.116 92.036644 0.484 93.038002 0.084 93.044395 2.754 98.999283 0.442 103.028801 0.145 107.047493 0.172 108.055237 0.569 109.039429 0.248 109.075737 0.185 117.031784 0.14 118.02916 0.198 118.039635 61.652 118.048592 0.827 118.054825 0.812 118.059013 0.533 118.06514 0.226 119.0476 1.052 120.055389 1.442 121.039742 0.093 125.014954 3.693 126.046051 0.148 128.061722 0.41 130.065155 0.138 130.077499 0.116 133.063217 0.652 134.058533 0.476 134.070953 0.205 135.066254 4.067 136.050369 4.572 145.064423 0.298 146.070877 0.135 147.038635 0.623 147.044266 0.359 147.066284 100.0 147.076172 1.846 147.080048 0.113 147.087997 0.928 147.093658 0.814 147.101761 0.355 147.109192 0.17 148.060745 0.116 148.074127 3.386 149.015411 0.297 149.082047 2.216 149.706711 0.108 149.710068 0.241 149.715668 0.372 149.720596 0.152 149.723892 0.217 155.060257 0.173 156.09314 0.379 157.06282 0.13 157.07605 0.135 158.071304 0.147 159.066299 0.595 160.074203 0.543 161.082016 1.45 162.090118 0.108 163.030884 1.097 165.046387 0.114 171.066711 0.11 172.074432 0.391 173.082245 0.744 173.095673 0.108 173.518356 0.139 173.52269 0.133 173.525818 0.171 173.531708 0.112 174.1026 0.117 175.098038 0.368 180.057526 0.146 183.078888 0.192 184.086914 0.448 185.082184 0.525 186.090134 0.119 187.097656 0.372 188.092987 0.692 191.062256 0.521 199.097855 0.606 200.105667 0.986 201.113495 13.856 202.108887 0.281 216.124664 1.093 217.132553 0.575 325.121643 26.027 325.2117 0.2 342.051117 0.159 342.147919 25.105 342.222595 0.113 342.246185 0.168 END IONS BEGIN IONS TITLE=CCMSLIB00010148836 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148836 SCANS=19112 79.05397 0.197 82.064743 0.33 83.072586 0.11 93.044388 0.436 107.047691 0.121 118.039787 5.568 119.0476 1.092 120.055443 0.841 125.015022 3.833 128.061737 0.425 130.077499 0.12 133.063217 0.677 134.058533 0.494 135.06636 3.408 136.050369 2.425 145.064423 0.309 146.071014 0.107 147.038818 0.647 147.044266 0.373 147.06633 100.0 147.076431 1.697 147.08812 0.738 147.093872 0.845 147.101654 0.305 147.109283 0.177 148.060745 0.121 148.074127 3.514 149.015411 0.308 149.082047 2.3 155.060257 0.18 156.09314 0.393 158.071762 0.132 159.066299 0.617 160.074203 0.564 161.082016 1.505 162.090118 0.112 163.030884 1.139 165.046387 0.119 171.066711 0.114 172.074432 0.406 173.08226 0.772 173.095673 0.112 173.518356 0.144 173.522781 0.123 173.525848 0.128 175.098038 0.382 180.057526 0.151 183.078888 0.199 184.086777 0.237 185.082382 0.545 187.097656 0.387 188.092987 0.718 191.062256 0.54 199.09787 0.629 200.105667 1.024 201.113525 14.382 202.108887 0.291 216.124664 1.135 217.132553 0.597 325.121643 27.014999 325.2117 0.208 342.051117 0.165 342.147919 26.058001 342.222595 0.118 342.246185 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010148837 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148837 SCANS=19113 79.05381 0.219 82.064743 0.367 83.072586 0.122 93.044388 0.485 107.047691 0.134 118.039734 6.196 119.047562 1.216 120.055458 0.936 125.014954 4.266 128.061737 0.473 130.077499 0.134 133.063187 0.754 134.058533 0.55 135.066284 3.793 136.050369 2.699 145.064423 0.344 146.071014 0.119 147.038788 0.527 147.066238 100.0 147.07634 1.888 147.087906 0.664 147.093765 0.885 147.101822 0.339 147.109085 0.197 148.060745 0.134 148.074112 3.911 149.015228 0.343 149.082047 2.56 155.060257 0.2 156.093079 0.438 158.071762 0.147 159.066284 0.687 160.074127 0.628 161.082001 1.675 162.090118 0.125 163.030975 0.747 171.066711 0.127 172.074554 0.452 173.08223 0.859 173.095673 0.125 173.522781 0.137 173.526199 0.143 175.098053 0.425 180.057755 0.169 183.078888 0.222 184.086624 0.264 185.082336 0.607 187.097778 0.43 188.093124 0.799 199.097946 0.7 200.105728 0.376 201.113571 16.006001 202.108932 0.324 216.124847 1.163 217.132721 0.163 325.122345 0.266 342.148712 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010148838 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148838 SCANS=19114 135.06604 0.459 147.066315 41.243999 147.077164 0.762 173.518356 0.533 325.121643 100.0 325.2117 0.77 342.051117 0.611 342.14798 96.457001 342.222595 0.435 342.246185 0.647 END IONS BEGIN IONS TITLE=CCMSLIB00010148839 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148839 SCANS=19115 79.054176 0.149 118.040176 0.697 119.047821 0.202 120.055344 0.127 125.015144 2.131 133.063385 0.125 134.058517 0.158 135.066467 3.088 136.050339 0.244 147.038849 0.647 147.044266 0.373 147.066406 100.0 147.088303 0.738 147.093979 0.845 147.101486 0.301 147.109558 0.133 148.074173 1.263 149.015793 0.154 149.082077 0.791 156.093231 0.289 159.06633 0.144 160.07431 0.394 161.082047 0.728 163.030838 1.139 165.046387 0.119 172.074173 0.193 173.082336 0.404 173.525467 0.119 175.097992 0.216 180.057281 0.135 184.08699 0.166 185.08252 0.218 187.097458 0.238 188.092682 0.312 191.062256 0.54 199.097748 0.393 200.105652 1.024 201.113449 8.063 202.108826 0.26 216.124481 1.135 217.132507 0.597 325.121368 2.269 342.147644 5.343 END IONS BEGIN IONS TITLE=CCMSLIB00010148840 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148840 SCANS=19116 79.05381 0.219 82.064743 0.367 83.072586 0.122 93.044388 0.485 107.047691 0.134 118.039734 6.196 119.047562 1.216 120.055458 0.936 125.014961 4.266 128.061737 0.473 130.077499 0.134 133.063187 0.754 134.058533 0.55 135.066284 3.793 136.050369 2.699 145.064423 0.344 146.071014 0.119 147.038788 0.527 147.066238 100.0 147.07634 1.888 147.087906 0.664 147.093765 0.885 147.101822 0.339 147.109085 0.197 148.060745 0.134 148.074127 3.911 149.015228 0.343 149.082047 2.56 155.060257 0.2 156.093079 0.438 158.071762 0.147 159.066284 0.687 160.074127 0.628 161.082001 1.675 162.090118 0.125 163.030975 0.747 171.066711 0.127 172.074554 0.452 173.08223 0.859 173.095673 0.125 173.522781 0.137 175.098053 0.425 180.057755 0.169 183.078888 0.222 184.086624 0.264 185.082336 0.607 187.097778 0.43 188.093124 0.799 199.097946 0.7 200.105728 0.376 201.113571 16.006001 202.108932 0.324 216.124847 1.163 217.132721 0.163 325.122345 0.266 342.148712 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010148841 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148841 SCANS=19117 135.06604 0.459 147.066315 41.243999 147.077164 0.762 325.121643 100.0 325.2117 0.77 342.051117 0.611 342.147949 96.457001 342.222595 0.435 342.246185 0.647 END IONS BEGIN IONS TITLE=CCMSLIB00010148842 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148842 SCANS=19118 79.054176 0.149 118.040176 0.697 119.047821 0.202 120.055344 0.127 125.015144 2.131 133.063385 0.125 134.058517 0.158 135.066467 3.088 136.050339 0.244 147.038849 0.647 147.044266 0.373 147.066406 100.0 147.088303 0.738 147.093979 0.845 147.101486 0.301 147.109558 0.133 148.074173 1.263 149.015793 0.154 149.082077 0.791 156.093231 0.289 159.06633 0.144 160.07431 0.394 161.082047 0.728 163.030838 1.139 165.046387 0.119 172.074173 0.193 173.082336 0.404 173.525467 0.119 175.097992 0.216 180.057281 0.135 184.08699 0.166 185.08252 0.218 187.097458 0.238 188.092682 0.312 191.062256 0.54 199.097748 0.393 200.105652 1.024 201.113464 8.063 202.108826 0.26 216.124481 1.135 217.132507 0.597 325.121368 2.269 342.147583 5.343 END IONS BEGIN IONS TITLE=CCMSLIB00010148843 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148843 SCANS=19119 51.022732 22.729 77.038231 22.924 79.053886 16.629999 95.048798 18.927999 103.053894 12.881 105.044373 4.332 105.069557 100.0 105.077126 1.744 127.028717 9.926 128.036835 1.651 145.039429 7.392 147.066299 4.587 149.709167 2.369 149.713669 4.203 149.716309 3.463 149.721359 2.627 155.944199 2.473 173.519211 1.785 173.5233 1.859 173.525284 1.89 173.955231 3.469 188.052185 1.417 206.955261 3.495 234.950333 17.671 251.97673 18.916 252.960632 1.976 356.040436 2.989 END IONS BEGIN IONS TITLE=CCMSLIB00010148844 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148844 SCANS=19120 79.053902 7.307 95.048668 2.649 103.053909 6.247 105.069557 100.0 145.03923 2.043 147.066299 4.795 149.709351 2.436 173.519211 1.866 173.524033 1.887 188.052185 1.482 234.950226 6.329 251.976807 19.775 356.040436 3.125 END IONS BEGIN IONS TITLE=CCMSLIB00010148845 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148845 SCANS=19121 105.069519 100.0 149.709351 4.154 173.519211 3.181 234.950043 6.449 251.976761 15.383 END IONS BEGIN IONS TITLE=CCMSLIB00010148846 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148846 SCANS=19122 79.053902 7.307 95.048668 2.649 103.053909 6.247 105.069557 100.0 145.03923 2.043 147.066299 4.795 173.524033 1.887 234.950516 6.329 END IONS BEGIN IONS TITLE=CCMSLIB00010148847 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148847 SCANS=19123 105.069595 100.0 188.052185 2.06 234.949997 7.076 251.976837 27.495001 356.040436 4.345 END IONS BEGIN IONS TITLE=CCMSLIB00010148848 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148848 SCANS=19124 47.126553 1.699 47.12915 1.985 75.022636 5.488 84.055328 3.57 105.0569 5.913 109.050522 11.822 110.999557 4.846 112.075493 1.566 129.009918 10.746 133.064484 1.965 137.014923 10.553 138.009995 1.536 139.005569 11.431 139.054016 1.979 140.049255 3.526 149.706604 2.0 149.709122 3.852 149.712112 5.253 149.71579 5.619 149.720276 3.805 149.722763 3.257 149.724945 1.798 160.062576 1.934 163.054596 2.328 164.049286 5.04 165.069565 1.887 166.065079 14.023 173.070679 6.376 173.516922 1.966 173.520172 3.155 173.524124 2.593 173.527802 2.349 173.529236 2.093 173.532166 1.607 173.536331 1.313 175.086746 2.641 176.062134 2.196 178.077209 2.069 190.065323 2.778 191.060272 13.57 191.072922 8.29 192.068222 12.416 192.080933 7.058 198.023148 2.494 200.080368 2.192 201.03392 4.979 201.089325 7.439 204.08107 6.764 214.097748 2.811 219.055496 3.86 220.06337 8.492 225.033463 1.964 226.029388 31.823 226.041382 6.765 227.037628 5.61 227.049713 26.646999 232.07605 2.08 233.083466 2.037 234.078934 7.147 235.086349 8.106 239.048752 2.24 242.060593 34.946999 252.044571 3.978 253.028091 3.21 254.024628 6.745 254.037247 1.74 255.044449 10.449 257.061523 1.837 267.055206 8.184 268.052063 11.313 268.06015 2.34 268.063232 1.855 269.047699 24.628 270.055237 3.903 270.06781 27.315001 275.105621 10.848 279.068298 2.182 280.07486 4.06 283.065247 1.519 285.079224 47.865002 287.057129 1.977 287.093292 3.551 293.069061 2.949 295.066711 5.512 295.072693 20.698 296.057556 4.01 302.116119 11.376 308.07785 3.977 309.080292 3.879 310.074219 38.166 311.082245 17.056999 312.089417 4.547 321.069092 1.543 323.062012 3.225 323.066956 7.384 323.094635 6.419 336.089081 11.75 337.08493 100.0 338.092468 24.757 351.097992 12.902 353.115021 3.873 379.095551 19.261999 424.153656 96.227997 END IONS BEGIN IONS TITLE=CCMSLIB00010148849 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148849 SCANS=19125 47.126553 1.699 47.12915 1.985 84.055328 3.57 109.050522 11.822 112.075493 1.566 133.064484 1.965 137.014923 10.553 138.009995 1.536 149.717773 2.619 160.062576 1.934 173.070633 3.946 173.516159 1.532 173.519867 3.155 173.527069 2.24 173.529175 2.093 173.532166 1.607 173.536331 1.313 175.086746 2.641 200.080368 2.192 201.089325 7.439 214.097748 2.811 225.033463 1.964 227.049149 2.413 233.083466 2.037 235.086395 4.011 242.059906 8.075 252.044571 3.978 253.028091 3.21 254.025925 2.161 255.043045 3.796 257.061523 1.837 267.054626 1.667 268.052063 11.313 269.047546 24.628 270.067566 20.112 275.10553 4.889 280.07486 4.06 283.065247 1.519 285.078949 28.441999 287.057129 1.977 287.092743 3.551 293.069061 2.949 295.066711 5.512 295.07254 20.698 296.057556 4.01 302.116119 11.376 308.07785 3.977 309.080292 3.879 310.074188 38.166 311.082001 17.056999 312.089417 4.547 321.069092 1.543 323.062012 3.225 323.066956 7.384 323.094635 6.419 336.089172 11.75 337.08493 100.0 338.092468 24.757 351.097992 12.902 353.115021 3.873 379.095551 19.261999 424.153656 96.227997 END IONS BEGIN IONS TITLE=CCMSLIB00010148850 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148850 SCANS=19126 84.055115 9.38 109.050415 31.059 133.064133 5.163 137.014801 27.723 138.009995 4.035 160.062576 5.08 173.070633 10.366 173.516159 4.025 173.520782 5.899 173.532166 4.222 175.086777 6.939 200.080368 5.758 201.089218 19.542999 214.097305 6.16 225.033463 5.16 227.049149 6.339 233.083466 5.351 235.086395 10.536 242.059906 21.215 252.044571 10.451 253.028091 8.433 254.025925 5.677 255.043045 9.972 257.061523 4.827 267.054626 4.379 268.052063 29.719 269.047546 64.699997 270.067108 37.144001 275.10553 12.844 280.07486 10.665 285.078857 64.014999 287.057587 5.194 287.092743 9.329 293.069061 7.746 295.07254 54.375999 296.057251 10.536 302.115906 29.885 308.077362 10.447 309.07962 6.374 310.074005 71.003998 311.08194 44.810001 312.089111 4.456 321.069092 4.055 323.066956 19.4 336.088776 8.989 337.0849 100.0 338.091858 13.763 351.099335 9.858 END IONS BEGIN IONS TITLE=CCMSLIB00010148851 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148851 SCANS=19127 47.126553 1.765 47.12915 2.063 149.717773 2.722 173.519211 3.279 173.536331 1.365 337.084381 2.096 379.095825 20.017 424.153656 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148852 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148852 SCANS=19128 84.055565 3.133 109.050743 5.844 112.075493 1.566 133.064911 1.623 137.015167 5.713 173.527069 2.24 173.529175 2.093 175.086716 2.599 201.08963 2.52 214.098114 2.811 268.052032 2.471 269.047577 2.495 270.067871 20.112 283.065247 1.519 285.079041 28.441999 287.05658 1.712 295.066711 5.512 296.057861 3.645 302.116516 5.608 308.078888 1.887 309.080719 3.879 310.07431 38.166 311.082092 16.648001 312.089539 4.547 323.062012 3.225 323.094635 6.419 336.089294 11.75 337.08493 100.0 338.09259 24.757 351.097595 12.902 353.115021 3.873 379.095215 15.45 424.153381 5.206 END IONS BEGIN IONS TITLE=CCMSLIB00010148853 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148853 SCANS=19129 84.055115 9.38 109.050415 31.059 133.064133 5.163 137.014801 27.723 138.009995 4.035 160.062576 5.08 173.070633 10.366 173.516159 4.025 173.532166 4.222 175.086777 6.939 200.080368 5.758 201.089218 19.542999 214.097305 6.16 225.033463 5.16 227.049149 6.339 233.083466 5.351 235.086395 10.536 242.059906 21.215 252.044571 10.451 253.028091 8.433 254.025925 5.677 255.043045 9.972 257.061523 4.827 267.054626 4.379 268.052063 29.719 269.047455 64.699997 270.067108 37.144001 275.10553 12.844 280.07486 10.665 285.078827 64.014999 287.057587 5.194 287.092743 9.329 293.069061 7.746 295.07254 54.375999 296.057251 10.536 302.115906 29.885 308.077362 10.447 309.07962 6.374 310.073944 71.003998 311.08194 44.810001 312.089111 4.456 321.069092 4.055 323.066956 19.4 336.088776 8.989 337.084839 100.0 338.091858 13.763 351.099335 9.858 END IONS BEGIN IONS TITLE=CCMSLIB00010148854 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148854 SCANS=19130 47.126553 1.765 47.12915 2.063 173.519211 3.279 173.536331 1.365 337.084381 2.096 379.095825 20.017 424.153625 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148855 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148855 SCANS=19131 84.055565 3.133 109.050743 5.844 112.075493 1.566 133.064911 1.623 137.015167 5.713 173.529175 2.093 175.086716 2.599 201.08963 2.52 214.098114 2.811 268.052032 2.471 269.047577 2.495 270.067871 20.112 283.065247 1.519 285.079071 28.441999 287.05658 1.712 295.066711 5.512 296.057861 3.645 302.116516 5.608 308.078888 1.887 309.080719 3.879 310.074371 38.166 311.082092 16.648001 312.089539 4.547 323.062012 3.225 323.094635 6.419 336.089294 11.75 337.08493 100.0 338.09259 24.757 351.097595 12.902 353.115021 3.873 379.095215 15.45 424.153381 5.206 END IONS BEGIN IONS TITLE=CCMSLIB00010148856 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148856 SCANS=19132 50.014977 0.293 51.00391 4.322 51.022778 2.097 53.007923 0.11 53.038357 0.164 57.013279 14.425 57.016666 0.357 57.019894 0.167 59.028984 0.185 61.007046 0.189 62.014885 0.264 63.022678 4.073 75.003769 4.433 77.019417 3.449 77.024986 0.124 77.038254 2.303 81.013176 6.746 83.028816 1.951 86.014587 0.151 87.022537 0.407 89.038536 0.11 95.048851 1.613 96.036705 0.764 99.004189 0.123 101.019424 19.216999 101.026543 0.299 101.031464 0.274 101.034859 0.202 105.044342 0.383 107.028809 16.098 107.036797 0.176 107.04187 0.234 117.033264 0.154 119.072746 0.117 120.080872 0.115 125.018982 0.129 127.035019 100.0 127.044579 1.079 127.052109 1.111 127.057007 0.769 127.06366 0.398 127.07003 0.131 144.080719 0.154 149.708237 0.274 149.713745 0.489 149.717331 0.222 149.720123 0.395 149.723648 0.233 173.51709 0.139 173.519852 0.289 173.524353 0.194 173.526886 0.143 177.114685 0.465 189.102112 0.396 212.070862 0.192 446.019745 0.238 464.030426 0.274 477.061859 3.524 END IONS BEGIN IONS TITLE=CCMSLIB00010148857 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148857 SCANS=19133 53.007923 0.16 95.048798 0.208 101.019478 1.436 107.028908 1.084 119.072746 0.17 127.035011 100.0 127.044632 1.129 127.052048 1.012 127.057175 0.788 127.063522 0.324 127.07003 0.191 144.080719 0.224 149.71431 0.359 173.520432 0.422 177.114685 0.678 189.101913 0.338 212.07106 0.28 446.019745 0.347 464.030426 0.4 477.061859 5.146 END IONS BEGIN IONS TITLE=CCMSLIB00010148858 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148858 SCANS=19134 53.007923 0.626 127.034767 100.0 127.044968 1.688 127.05175 1.66 149.714996 1.402 173.520432 1.648 464.031097 0.717 477.061707 20.091999 END IONS BEGIN IONS TITLE=CCMSLIB00010148859 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148859 SCANS=19135 95.048798 0.208 101.019478 1.436 107.028908 1.084 119.072746 0.17 127.03508 100.0 127.044548 1.129 127.052139 1.012 127.057358 0.788 127.063324 0.324 127.07003 0.191 144.080719 0.224 149.713547 0.325 177.114685 0.678 212.07106 0.28 END IONS BEGIN IONS TITLE=CCMSLIB00010148860 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148860 SCANS=19136 127.035004 100.0 127.044571 1.011 127.052086 1.046 127.056915 0.774 127.063774 0.354 189.101913 0.456 446.019745 0.468 464.030121 0.54 477.062439 1.887 END IONS BEGIN IONS TITLE=CCMSLIB00010148861 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148861 SCANS=19137 41.038658 1.501 42.033913 11.197 43.017918 0.083 43.05431 1.965 44.013168 1.832 52.018223 0.612 53.002247 0.589 53.026051 0.618 53.038631 2.621 54.033871 0.888 54.046448 8.469 55.017887 1.013 55.054264 0.385 56.049515 2.185 57.044758 10.112 58.02877 0.334 66.033836 0.22 68.013077 0.252 68.049477 3.46 70.028755 0.274 72.295593 0.126 82.02874 0.596 82.041313 0.851 83.060371 1.572 84.044388 0.721 95.04911 0.129 107.049156 1.023 111.03701 0.24 111.048126 0.14 111.050674 0.495 111.05275 0.152 111.055275 100.0 111.057335 1.317 111.059685 0.833 111.062798 1.011 111.069382 0.52 111.073128 0.492 111.078331 0.18 149.096649 0.135 149.69989 0.068 149.707336 0.114 149.71405 0.2 149.71701 0.386 149.720886 0.186 149.727829 0.111 153.073486 0.181 153.094894 0.528 153.102295 74.083 153.109558 0.466 153.111832 0.218 173.518509 0.194 173.523987 0.286 173.526291 0.265 173.528824 0.263 173.531143 0.189 247.14444 0.085 289.115662 0.291 289.17215 0.172 289.176056 0.1 289.191345 44.550999 289.194275 0.202 289.206573 0.112 289.210419 0.171 289.249603 0.181 289.267883 0.315 523.265747 0.471 END IONS BEGIN IONS TITLE=CCMSLIB00010148862 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148862 SCANS=19138 57.044628 0.68 72.295593 0.228 107.049103 0.555 111.03701 0.433 111.055222 100.0 111.062889 1.826 111.069382 0.938 111.073128 0.888 111.078331 0.325 149.096649 0.244 153.073486 0.327 153.102356 57.707001 173.518509 0.35 173.526291 0.478 173.528824 0.474 173.531143 0.342 289.115662 0.525 289.191376 80.433998 289.194275 0.365 289.249603 0.327 289.267883 0.569 523.265747 0.85 END IONS BEGIN IONS TITLE=CCMSLIB00010148863 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148863 SCANS=19139 57.044628 0.68 107.049103 0.555 111.03701 0.433 111.055214 100.0 111.062889 1.826 111.069382 0.938 111.073128 0.888 111.078331 0.325 153.073486 0.327 153.102386 57.707001 173.526291 0.478 289.194275 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010148864 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148864 SCANS=19140 153.102036 2.416 173.518509 0.465 173.528824 0.63 289.116211 0.64 289.191376 100.0 289.24942 0.418 289.268036 0.746 523.265747 1.13 END IONS BEGIN IONS TITLE=CCMSLIB00010148865 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148865 SCANS=19141 72.295593 0.283 111.056389 0.357 149.096649 0.304 153.10228 9.734 173.531143 0.425 289.115173 0.653 289.191376 100.0 289.249786 0.406 289.267731 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010148866 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148866 SCANS=19142 57.044628 0.68 107.049103 0.555 111.03701 0.433 111.055229 100.0 111.062912 1.826 111.069382 0.938 111.073128 0.888 111.078331 0.325 153.073486 0.327 153.102402 57.707001 289.194275 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010148867 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148867 SCANS=19143 153.102036 2.416 173.528824 0.63 289.116211 0.64 289.191345 100.0 289.24942 0.418 289.268036 0.746 523.265747 1.13 END IONS BEGIN IONS TITLE=CCMSLIB00010148868 PEPMASS=523.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=remogliflozin etabonate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1 INCHIAUX=UAOCLDQAQNNEAX-ABMICEGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148868 SCANS=19144 72.295593 0.283 111.056389 0.357 149.096649 0.304 153.102356 9.734 173.530365 0.425 289.115173 0.653 289.191376 100.0 289.249786 0.406 289.267731 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010148869 PEPMASS=298.126 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=MCE-DRUG NAME=duloxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148869 SCANS=19145 42.033764 1.192 43.041592 0.152 44.046867 0.599 44.049381 100.0 44.051617 3.256 44.053883 1.086 44.056499 0.269 56.964626 0.129 61.010578 0.261 68.942657 0.118 70.064911 0.216 91.053925 0.199 97.010422 0.603 109.04435 0.228 115.054253 0.177 123.026176 0.796 124.033966 0.712 127.054085 0.052 128.062119 0.146 129.069702 0.898 145.064758 0.149 146.956619 0.105 149.076355 0.141 149.712692 0.127 149.716019 0.283 149.718704 0.174 149.721054 0.055 152.061996 0.241 153.069839 0.275 154.068481 1.054 154.077728 0.09 155.060486 0.068 155.076324 0.231 155.085434 0.703 157.064804 0.619 163.054306 0.114 164.062088 0.069 164.967148 0.168 165.069992 0.349 173.523468 0.141 173.526352 0.059 174.951721 0.155 178.077789 0.188 178.946671 0.122 183.080582 1.226 192.962402 0.46 193.970062 0.381 219.949722 0.139 221.042252 0.145 227.546432 0.132 228.544846 0.271 229.044724 0.116 237.960373 0.5 252.965561 0.126 253.972931 0.133 267.084503 0.442 298.127136 2.02 END IONS BEGIN IONS TITLE=CCMSLIB00010148870 PEPMASS=298.126 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=MCE-DRUG NAME=duloxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148870 SCANS=19146 42.033764 1.192 43.041592 0.152 44.046867 0.599 44.049381 100.0 44.051617 3.256 44.053883 1.086 44.056499 0.269 56.964626 0.129 61.010536 0.261 70.064911 0.216 91.053925 0.199 97.010406 0.603 109.04435 0.228 115.054268 0.135 123.026146 0.796 124.033966 0.712 128.062256 0.137 129.069672 0.898 145.064819 0.149 149.076355 0.141 153.069855 0.228 154.068481 1.054 155.076324 0.231 155.085403 0.703 157.064819 0.619 164.967102 0.168 165.070053 0.349 173.523361 0.14 174.951782 0.155 178.077789 0.188 178.946671 0.122 183.080673 1.134 192.962708 0.317 193.970108 0.306 219.949722 0.139 221.042252 0.145 227.546432 0.132 228.544846 0.271 229.044724 0.116 237.960526 0.5 252.965561 0.126 253.972931 0.133 267.084656 0.442 298.127136 2.02 END IONS BEGIN IONS TITLE=CCMSLIB00010148871 PEPMASS=298.126 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=MCE-DRUG NAME=duloxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148871 SCANS=19147 42.033756 1.357 43.041607 0.173 44.046867 0.683 44.049377 100.0 44.051605 3.131 44.052742 2.277 44.053883 0.993 44.055218 0.459 56.964626 0.147 61.010536 0.297 70.064911 0.246 91.053925 0.226 97.010406 0.686 109.04435 0.259 115.054268 0.154 123.026146 0.906 124.033966 0.811 128.062256 0.156 129.069672 1.023 145.064819 0.17 153.069855 0.26 155.085403 0.801 157.064758 0.705 164.967102 0.191 165.070053 0.397 173.523361 0.16 174.951782 0.176 178.077789 0.214 178.946671 0.139 183.080795 0.181 192.96257 0.361 221.042252 0.165 END IONS BEGIN IONS TITLE=CCMSLIB00010148872 PEPMASS=298.126 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=MCE-DRUG NAME=duloxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148872 SCANS=19148 42.033752 0.719 43.041561 0.13 44.049374 100.0 44.051613 3.256 44.052715 2.356 44.053883 1.041 44.05521 0.405 44.056519 0.269 123.026161 0.202 154.068451 1.054 155.076431 0.171 157.065094 0.142 183.080643 0.77 193.970108 0.128 219.949722 0.139 227.546432 0.132 228.544724 0.271 237.960388 0.5 252.965363 0.126 253.972931 0.133 267.084534 0.442 298.127167 2.02 END IONS BEGIN IONS TITLE=CCMSLIB00010148873 PEPMASS=298.126 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=MCE-DRUG NAME=duloxetine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 INCHIAUX=ZEUITGRIYCTCEM-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148873 SCANS=19149 42.033779 0.875 43.041611 0.129 44.049393 100.0 44.051628 3.175 44.052708 2.189 44.053879 1.155 44.055233 0.356 44.056473 0.239 44.057854 0.176 123.026138 0.498 149.076355 0.15 154.068558 0.318 155.076233 0.246 157.064835 0.349 183.080673 1.205 192.962982 0.178 193.970108 0.326 228.545013 0.213 229.044724 0.123 237.960663 0.479 252.965759 0.128 267.084778 0.38 298.127014 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010148874 PEPMASS=313.216 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=MCE-DRUG NAME=dydrogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148874 SCANS=19150 41.038673 1.533 43.017773 68.211998 50.015133 1.591 51.022968 2.531 55.01778 3.762 55.054138 9.367 63.022919 2.787 65.038582 1.66 67.054085 11.193 69.069672 5.565 71.048927 16.938999 74.015053 1.756 76.030724 2.153 76.927818 2.354 77.038559 1.12 78.046387 1.278 79.020752 3.06 79.054092 12.977 81.069672 14.031 83.04892 17.254 85.06443 25.798 87.022911 3.856 89.038574 3.465 91.054115 18.948 93.069672 21.629 95.049072 4.681 95.085274 23.608999 97.064659 30.479 98.015114 1.063 99.043739 2.934 102.046341 4.788 103.054192 1.254 105.069801 27.454 107.04882 6.413 107.085297 12.707 109.064499 8.533 109.100868 5.282 111.022926 3.185 111.080139 2.629 113.038559 1.705 113.095558 2.304 115.054192 15.412 116.062012 2.572 117.069832 8.025 119.085373 19.973 121.064598 9.912 121.100822 4.998 123.080048 8.269 123.116417 1.783 127.074791 2.57 128.061996 7.204 129.069839 11.745 130.077667 4.902 131.085449 24.033001 133.064575 5.418 133.100937 13.711 135.022995 1.831 135.080063 2.489 135.116638 4.691 137.03862 1.469 137.095535 4.2 139.054214 5.608 141.069946 5.969 142.077682 6.726 143.085403 19.681999 144.0569 1.737 144.093277 6.356 145.064682 1.815 145.101059 16.406 147.080215 9.19 147.116577 6.197 149.095917 6.864 149.712204 1.068 149.714142 4.15 149.71637 4.59 149.719421 1.111 150.046463 3.775 151.111282 2.986 152.062042 10.967 153.069916 1.28 154.077606 1.51 155.085358 14.362 156.093414 3.652 157.064774 6.069 157.101044 16.288 158.072662 9.013 158.108994 1.386 159.080444 4.993 159.116745 44.602001 161.038559 3.365 161.095917 11.474 161.132233 2.474 162.046402 2.042 163.054245 17.802999 163.111557 10.929 164.062057 15.222 165.069916 100.0 166.077438 2.548 167.085556 3.389 168.093445 3.118 169.064941 2.403 169.101242 12.676 170.109161 2.494 171.080124 8.101 171.116776 15.072 173.096176 37.820999 173.132523 13.598 173.522964 2.601 173.525467 2.539 173.529129 2.239 174.046585 0.997 175.111618 16.655001 176.062149 8.458 177.069992 3.932 177.127045 10.519 178.07785 28.264999 179.085678 9.214 180.093475 1.027 181.101303 7.168 182.109451 3.796 183.116821 10.444 185.096039 2.062 185.13237 7.61 187.111023 4.699 187.147766 5.35 189.126968 6.524 191.143051 2.136 192.093491 1.036 193.101379 2.465 194.109344 1.288 195.116821 7.802 196.125214 3.606 197.132355 10.583 199.111572 12.375 199.147583 5.921 201.127014 5.75 203.142487 2.803 207.116791 4.234 209.132553 4.638 211.111664 3.18 211.148209 17.014999 213.127472 4.393 213.164017 4.51 215.1436 2.559 217.158554 2.554 221.132523 7.402 223.14827 1.864 225.12738 7.57 225.163818 9.135 227.143265 2.947 229.158737 14.593 231.174683 2.205 235.147751 4.054 237.163712 10.282 238.172134 1.251 239.14299 10.151 243.173904 3.252 249.163773 3.018 251.17955 7.902 252.187424 3.714 253.159271 5.608 253.195114 41.678001 255.17424 14.45 267.174927 2.83 267.211792 1.847 269.190033 10.633 271.205872 9.344 277.195282 9.077 280.182526 1.053 295.205902 56.27 313.216461 91.286003 END IONS BEGIN IONS TITLE=CCMSLIB00010148875 PEPMASS=313.216 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=MCE-DRUG NAME=dydrogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148875 SCANS=19151 43.017754 74.723999 55.017727 4.121 55.054089 10.261 67.054047 12.262 69.069611 6.097 71.048904 18.556 76.927742 2.579 79.020752 3.352 79.054024 14.215 81.069626 15.37 83.04892 18.900999 85.064377 28.261 91.054047 20.757 93.069641 23.694 95.049057 5.127 95.085251 25.862 97.064514 31.983999 99.043739 3.214 105.069756 30.075001 107.04882 7.026 107.085258 13.92 109.064499 9.348 109.100868 5.787 111.080139 2.88 113.095558 2.524 117.069839 8.791 119.085327 21.879 121.064598 10.858 121.100822 5.475 123.080048 9.058 123.116417 1.954 127.074791 2.816 128.061874 4.481 129.069824 11.785 130.07756 2.801 131.085358 26.327 133.064575 5.935 133.100937 15.02 135.080063 2.727 135.116638 5.139 137.095535 4.601 141.069992 6.539 142.077652 7.369 143.085358 21.561001 144.09314 2.173 145.100983 17.972 147.080215 10.068 147.116577 6.788 149.095917 7.519 151.111282 3.271 155.085312 15.734 156.093414 4.001 157.100998 17.843 158.072815 2.548 159.080429 3.448 159.116547 19.089001 161.095917 12.569 161.132233 2.71 163.111557 11.972 165.070084 2.262 166.077209 2.791 167.085495 3.713 168.093582 3.416 169.101273 13.886 170.109161 2.732 171.080124 8.874 171.116714 16.511 173.095917 19.176001 173.132217 6.459 173.523041 2.849 173.529129 2.452 175.111618 18.243999 177.127045 11.523 179.085831 2.643 181.101288 7.852 182.10965 4.158 183.116714 11.442 185.096039 2.259 185.132324 8.337 187.111023 5.148 187.147766 5.861 189.126968 7.147 191.143051 2.34 193.101318 2.7 195.11676 8.547 196.125305 3.95 197.132278 11.593 199.111572 13.556 199.147583 6.487 201.127014 6.299 203.142487 3.071 207.116669 4.639 209.132462 5.081 211.111526 3.483 211.148148 18.639 213.127472 4.812 213.164017 4.94 215.1436 2.804 217.158554 2.797 221.132446 8.109 225.127319 8.292 225.163757 10.007 227.143265 3.229 229.158737 15.986 231.174683 2.415 235.147644 4.441 237.163589 11.264 239.142944 11.121 243.173904 3.562 249.163773 3.306 251.179535 8.656 253.160141 3.182 253.195038 20.618999 255.17424 15.83 267.174927 3.1 267.211792 2.023 269.190033 11.649 271.205872 10.236 277.195251 9.944 295.205902 61.640999 313.216461 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148876 PEPMASS=313.216 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=MCE-DRUG NAME=dydrogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148876 SCANS=19152 43.01778 100.0 55.017727 5.516 55.054092 13.732 67.054047 16.409 69.069649 8.159 71.048965 24.833 76.927742 3.451 79.054031 19.024 81.06971 20.57 83.048973 25.294001 85.064598 13.183 91.054047 27.778 93.069687 31.709 95.049057 6.862 95.085342 34.611 97.064644 42.803001 99.044121 3.763 105.069763 40.249001 107.04895 9.402 107.085403 18.629 109.064621 12.51 109.10096 7.487 117.069839 11.765 119.085403 29.280001 121.064728 14.531 121.100983 7.328 123.080254 12.123 128.061874 5.997 129.069824 15.771 130.07756 3.749 131.08548 35.233002 133.064758 7.942 133.101166 20.1 135.080032 3.65 135.117172 3.265 141.069992 8.751 142.077652 9.861 143.085464 28.854 144.09314 2.908 145.101166 24.051001 147.080353 13.473 147.116821 8.189 149.096085 8.989 155.085556 21.056 156.093414 5.354 157.101273 23.878 158.072815 3.41 159.080429 4.615 159.116821 16.204 161.096191 13.739 163.111893 13.143 165.070084 3.027 166.077209 3.735 167.085495 4.969 168.093582 4.572 169.101425 18.582001 170.109161 3.656 171.11705 18.173 173.096252 14.537 173.132629 4.203 173.529129 3.282 175.112045 12.35 179.085831 3.537 181.101425 10.508 182.10965 5.564 183.117081 15.312 185.133072 7.249 187.147949 4.657 193.101776 3.613 195.117126 11.438 196.125305 5.286 197.132675 10.84 199.112076 3.811 207.116913 3.343 209.132965 6.799 211.148666 9.857 213.12825 3.446 221.133011 3.107 225.16304 4.036 237.164078 3.034 END IONS BEGIN IONS TITLE=CCMSLIB00010148877 PEPMASS=313.216 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=MCE-DRUG NAME=dydrogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148877 SCANS=19153 43.017662 34.287998 55.054081 4.894 69.069496 5.04 71.048729 15.017 79.020752 7.898 79.053947 4.937 81.069427 14.532 83.048706 11.657 85.064346 66.580002 93.069496 17.521 95.085121 29.018999 97.064362 44.870998 99.043411 7.571 105.069679 10.389 107.048393 4.985 107.085144 16.371 109.064186 8.623 109.100883 13.633 111.080139 6.785 113.095558 5.945 119.085045 14.341 121.064491 15.232 121.100739 10.676 123.079941 18.389 123.116417 4.603 127.074768 6.113 131.085114 16.455 133.064041 4.765 133.100647 23.669001 135.080093 5.588 135.11644 12.107 137.095657 10.84 143.085068 16.479 145.100601 22.573 147.080124 17.285 147.116333 15.993 149.095718 17.715 151.111282 7.707 155.085052 20.621 157.100693 23.82 159.116425 44.972 161.095718 29.611 161.132233 6.385 163.111389 28.205 169.100845 12.448 171.08017 18.753 171.11647 38.898998 173.09581 45.175999 173.13208 15.217 173.523041 6.712 175.111481 42.981998 177.127045 27.146999 181.101013 9.914 183.116364 16.191 185.096039 5.322 185.13208 19.639999 187.111069 12.127 187.14772 13.808 189.126892 16.837999 191.143051 5.512 193.100784 5.56 195.116562 15.698 197.132126 27.312 199.111572 31.937 199.147644 15.282 201.127106 14.841 203.142487 7.234 207.116547 10.928 209.132263 11.044 211.111679 8.206 211.14801 43.911999 213.127029 11.337 213.163559 11.639 215.1436 6.605 217.158325 6.591 221.132248 19.103001 225.12735 19.535 225.163895 23.575001 227.143265 7.607 229.158661 37.513 235.147858 10.461 237.163635 26.537001 239.142929 25.417999 243.173737 8.392 249.163773 7.788 251.179138 20.393 253.159546 7.497 253.195084 48.577 255.174377 37.293999 267.17453 7.303 267.211792 4.765 269.189911 26.525999 271.205841 23.325001 277.195312 23.427 295.205963 87.156998 313.216553 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148878 PEPMASS=313.216 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=MCE-DRUG NAME=dydrogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI=InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 INCHIAUX=JGMOKGBVKVMRFX-HQZYFCCVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148878 SCANS=19154 43.017651 5.149 85.064316 19.218 95.085098 4.657 97.064346 6.894 107.084793 2.687 109.100708 3.572 121.064354 2.976 121.100677 3.108 123.079689 2.742 127.074814 2.816 131.084778 2.97 133.10083 3.245 135.116531 2.814 137.095352 2.972 143.08519 2.709 145.101028 3.991 147.080002 3.635 147.116638 2.652 149.096039 2.676 155.084854 3.11 157.100754 6.58 159.116425 9.088 161.095901 7.336 163.111359 6.642 171.080093 8.874 171.116669 6.981 173.09581 12.626 173.132095 3.226 175.111435 6.563 177.12706 7.675 183.116058 2.712 185.131531 2.623 187.110931 2.978 187.147675 4.529 189.127075 5.094 195.116104 2.954 197.131958 4.192 199.111465 12.63 199.147461 3.879 201.126862 4.068 209.131958 3.257 211.111343 3.144 211.148026 9.86 213.127502 4.297 213.164749 3.085 217.158798 2.675 221.132507 3.351 225.127274 6.444 225.163956 4.41 229.158798 15.986 231.174683 2.415 235.147324 3.044 237.163391 8.134 239.14296 11.121 243.174118 2.58 251.180359 4.177 253.160873 2.532 253.194977 17.861 255.174042 10.004 267.175476 2.327 269.190125 11.649 271.205902 10.236 277.19516 9.791 295.205841 61.640999 313.216431 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148879 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148879 SCANS=19155 40.018223 0.208 41.038631 6.822 42.033901 0.292 43.054253 0.227 50.015141 0.363 51.022957 14.525 52.018215 4.046 53.038597 1.738 54.033932 0.19 55.017876 0.269 55.054214 71.419998 55.056293 0.362 63.022888 0.832 63.985176 0.268 65.038544 2.033 66.033813 11.815 66.046341 0.386 67.029007 0.219 67.054169 0.211 68.049446 0.348 75.022873 0.388 76.030762 0.187 77.038551 17.878 78.046387 0.472 79.05426 0.401 79.980118 0.788 83.085426 59.653 83.087646 0.723 84.080582 0.231 89.03849 0.438 90.046356 0.924 91.054207 7.422 92.06208 0.362 93.044739 8.025 93.057243 0.705 93.069862 4.803 94.041283 0.598 94.052582 3.693 95.04911 18.409 95.051819 0.301 95.060387 2.028 97.076218 0.217 100.111832 71.330002 100.115753 0.22 100.118904 1.173 100.123459 1.429 100.127174 0.693 102.04641 3.065 103.038467 0.256 103.046555 0.171 103.050179 0.465 103.054214 100.0 103.057777 0.904 103.060577 0.212 103.070183 0.397 104.049515 0.442 104.062073 3.151 105.044685 3.02 105.069862 1.231 106.065125 0.177 107.049149 7.566 109.010727 0.271 111.026344 0.712 111.055298 79.254997 111.059509 0.577 111.062485 0.216 111.073105 0.526 111.078682 0.229 112.099693 0.236 113.038513 0.207 115.054291 0.489 117.057251 0.268 118.041267 1.671 118.065178 1.046 119.049171 6.668 119.063972 0.216 119.073006 5.016 120.055725 10.35 120.080795 4.552 121.01059 1.049 121.039696 5.195 121.064796 55.445999 121.068436 0.435 121.084999 0.287 122.018387 0.316 125.038567 0.151 126.04628 0.186 127.054169 0.146 128.049484 0.27 128.062195 0.162 129.06987 0.231 130.065033 0.187 131.037506 0.211 131.060394 55.408001 131.066193 0.384 132.057495 0.389 134.060074 0.605 135.067856 0.309 138.066284 0.436 139.021286 5.551 139.050232 26.851 139.054276 0.238 140.049393 0.327 142.06517 0.182 146.059784 0.301 148.021591 6.513 149.0056 2.824 149.058456 0.519 149.7108 0.49 149.715836 0.976 149.718292 0.503 150.066269 22.794001 153.057205 0.148 154.06517 0.459 155.016129 0.792 156.08078 0.161 166.032242 3.886 167.007874 0.268 167.016205 65.344002 167.02446 0.534 167.060364 0.167 167.073044 0.224 168.068283 0.419 168.0811 0.235 169.006973 0.167 169.076126 0.223 173.52063 0.503 173.524109 0.597 173.527252 0.56 173.531326 0.347 180.068497 1.007 181.076263 0.555 182.084183 0.865 183.091919 4.636 184.017578 0.766 184.042892 4.269 184.099976 0.819 185.026886 0.559 187.086731 0.167 194.083847 0.188 195.09201 1.557 197.10759 0.736 198.033325 0.426 202.053345 0.336 206.071854 0.205 207.079285 1.235 209.095215 0.536 210.022308 1.897 211.086914 3.186 220.087173 0.81 221.095062 0.477 222.102921 7.685 222.127548 0.313 223.086853 0.705 226.098038 0.682 238.097794 3.654 240.113342 3.353 242.128922 0.2 255.100754 0.312 256.108154 5.903 258.069733 0.963 286.064636 29.386999 303.091125 0.751 304.075073 17.540001 321.012421 0.736 321.031403 0.456 321.101654 99.610001 321.123535 0.24 321.189423 0.685 322.085785 5.076 347.080811 19.635 446.18634 0.591 END IONS BEGIN IONS TITLE=CCMSLIB00010148880 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148880 SCANS=19156 51.023251 0.483 52.018208 1.373 53.038589 0.779 55.054268 5.141 66.033829 4.01 77.038651 2.713 79.054359 0.219 83.085419 8.295 84.080582 0.232 91.054199 1.932 93.044739 1.221 93.06987 1.763 94.052559 0.671 95.049118 8.664 95.060349 1.438 97.076218 0.218 100.111794 71.609001 100.118904 1.178 100.123459 1.435 100.127174 0.696 102.046501 1.032 103.038467 0.257 103.054214 59.192001 103.070183 0.398 104.049728 0.286 104.062065 3.163 105.044693 1.701 105.069817 0.654 107.049126 7.596 109.010788 0.272 111.026382 0.714 111.055305 69.061996 111.073105 0.528 111.078682 0.23 112.099693 0.237 118.041374 0.88 118.065239 0.489 119.049171 6.543 119.063972 0.216 119.07299 3.705 120.055817 10.391 120.080826 2.413 121.03965 0.646 121.064789 49.196999 121.084999 0.288 131.037506 0.212 131.060394 45.832001 132.057434 0.239 135.067795 0.271 138.066254 0.438 139.021362 5.572 139.050232 26.955999 146.059784 0.303 148.021606 6.539 149.005585 2.835 149.058441 0.521 149.7108 0.492 149.718857 0.495 150.066284 20.683001 155.016083 0.547 166.032227 3.587 167.016235 24.632999 173.519882 0.505 173.525314 0.563 173.527893 0.562 173.531326 0.348 182.08432 0.512 183.091919 4.654 184.042953 2.182 184.100266 0.588 185.026886 0.362 195.092224 0.781 197.107651 0.739 207.079132 0.663 209.095337 0.468 210.022308 1.904 211.086899 3.198 220.086807 0.313 221.095169 0.397 222.102921 6.514 222.127548 0.314 223.086823 0.667 226.098038 0.684 238.097687 3.669 240.113297 2.683 255.101089 0.228 256.108032 1.508 258.069519 0.966 286.064667 11.451 303.091095 0.383 304.075043 15.163 321.012421 0.739 321.031403 0.458 321.101685 100.0 321.189423 0.688 322.085815 5.096 347.080811 19.712 446.18634 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010148881 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148881 SCANS=19157 51.023251 0.7 52.018208 1.988 53.038589 1.128 55.054279 7.444 66.033829 5.806 77.038651 3.928 79.054359 0.317 83.085472 12.011 84.080582 0.335 91.054199 2.798 93.044739 1.768 93.06987 2.552 94.052559 0.972 95.049118 12.545 95.060349 2.083 97.076218 0.316 100.112068 12.524 102.046501 1.494 103.038467 0.372 103.054214 85.708 103.070183 0.577 104.049728 0.415 104.062065 4.58 105.044693 2.463 105.069817 0.946 107.049126 10.999 109.010788 0.394 111.026382 1.034 111.055305 100.0 111.073105 0.765 111.078682 0.333 112.099693 0.342 118.041374 1.274 118.065239 0.708 119.049171 9.474 119.063972 0.313 119.07299 5.365 120.055893 15.046 120.080826 3.494 121.03965 0.936 121.064789 71.236 121.084999 0.418 131.037506 0.307 131.060394 66.363998 132.057434 0.347 135.067795 0.392 138.066254 0.634 139.021362 8.069 139.050232 39.032001 146.059784 0.438 148.021606 9.468 149.005585 4.106 149.058441 0.754 150.066284 29.948999 155.016083 0.792 166.032288 5.194 167.016312 35.667999 173.520721 0.732 173.527466 0.814 182.08432 0.742 183.091919 6.739 184.042908 3.16 184.100266 0.852 185.026886 0.524 195.092224 1.131 197.107651 1.07 207.079132 0.961 209.095337 0.677 210.022308 2.757 211.086899 4.631 220.086807 0.454 221.095169 0.575 222.102921 9.432 222.127548 0.455 223.086823 0.966 226.098038 0.991 238.097687 5.312 240.113297 3.885 255.101089 0.331 256.108337 0.889 258.069519 1.399 286.064941 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010148882 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148882 SCANS=19158 55.054081 0.423 83.085114 1.389 100.111633 71.609001 100.119629 1.178 100.123459 1.435 100.127007 0.696 120.055283 0.641 139.049805 0.337 167.0159 3.621 173.525314 0.563 173.528427 0.448 256.108368 0.387 286.064819 2.915 304.075165 5.992 321.012512 0.739 321.031403 0.458 321.101837 100.0 321.189606 0.688 322.08609 1.95 347.081085 19.712 446.18634 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010148883 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148883 SCANS=19159 55.054291 0.88 83.085419 2.491 100.111938 74.115997 100.118156 1.412 100.127403 0.632 120.055611 2.715 121.064804 0.861 131.060318 0.944 139.050232 1.0 149.7108 0.609 149.718857 0.613 150.066238 0.899 166.031921 0.889 167.016174 16.933001 173.518875 0.521 173.531326 0.431 184.043091 0.875 256.107819 1.867 286.064606 14.173 303.091095 0.474 304.075012 18.767 321.012268 0.706 321.101471 100.0 321.18924 0.779 322.085724 6.307 347.080444 18.764999 END IONS BEGIN IONS TITLE=CCMSLIB00010148884 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148884 SCANS=19160 51.023251 0.7 52.018208 1.988 53.038589 1.128 55.054279 7.444 66.033829 5.806 77.038651 3.928 79.054359 0.317 83.085472 12.011 84.080582 0.335 91.054199 2.798 93.044739 1.768 93.06987 2.552 94.052559 0.972 95.049118 12.545 95.060349 2.083 97.076218 0.316 100.112068 12.524 102.046501 1.494 103.038467 0.372 103.054214 85.708 103.070183 0.577 104.049728 0.415 104.062065 4.58 105.044693 2.463 105.069817 0.946 107.049126 10.999 109.010788 0.394 111.026382 1.034 111.055305 100.0 111.073105 0.765 111.078682 0.333 112.099693 0.342 118.041374 1.274 118.065239 0.708 119.049171 9.474 119.063972 0.313 119.07299 5.365 120.055893 15.046 120.080826 3.494 121.03965 0.936 121.064789 71.236 121.084999 0.418 131.037506 0.307 131.060394 66.363998 132.057434 0.347 135.067795 0.392 138.066254 0.634 139.021362 8.069 139.050232 39.032001 146.059784 0.438 148.021606 9.468 149.005585 4.106 149.058441 0.754 150.066284 29.948999 155.016083 0.792 166.032288 5.194 167.016312 35.667999 173.520721 0.732 182.08432 0.742 183.091919 6.739 184.042908 3.16 184.100266 0.852 185.026886 0.524 195.092224 1.131 197.107651 1.07 207.079132 0.961 209.095337 0.677 210.022308 2.757 211.086899 4.631 220.086807 0.454 221.095169 0.575 222.102921 9.432 222.127548 0.455 223.086823 0.966 226.098038 0.991 238.097687 5.312 240.113297 3.885 255.101089 0.331 256.108337 0.889 258.069519 1.399 286.064941 2.653 END IONS BEGIN IONS TITLE=CCMSLIB00010148885 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148885 SCANS=19161 55.054081 0.423 83.085114 1.389 100.111633 71.609001 100.119629 1.178 100.123459 1.435 100.127007 0.696 120.055283 0.641 139.049805 0.337 167.0159 3.621 173.528427 0.448 256.108368 0.387 286.064819 2.915 304.075165 5.992 321.012512 0.739 321.031403 0.458 321.101837 100.0 321.189606 0.688 322.08609 1.95 347.081085 19.712 446.18634 0.593 END IONS BEGIN IONS TITLE=CCMSLIB00010148886 PEPMASS=446.186 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=MCE-DRUG NAME=glipizide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148886 SCANS=19162 55.054291 0.88 83.085419 2.491 100.111938 74.115997 100.118156 1.412 100.127403 0.632 120.055611 2.715 121.064804 0.861 131.060318 0.944 139.050232 1.0 149.718857 0.613 150.066238 0.899 166.031921 0.889 167.016174 16.933001 173.531326 0.431 184.043091 0.875 256.107819 1.867 286.064606 14.173 303.091095 0.474 304.075012 18.767 321.012268 0.706 321.101471 100.0 321.18924 0.779 322.085724 6.307 347.080444 18.764999 END IONS BEGIN IONS TITLE=CCMSLIB00010148887 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148887 SCANS=19163 42.033894 1.387 44.047455 0.102 44.049492 36.221001 44.052696 0.318 45.033566 0.222 46.968346 1.036 48.984001 1.008 49.507435 0.094 50.015148 0.123 53.002232 0.098 53.01347 0.176 53.03867 0.11 54.046432 0.122 55.017872 0.558 56.049492 0.594 58.065208 0.099 61.979187 0.395 62.015095 0.622 63.022919 12.417 64.018158 5.6 64.030754 0.302 65.038551 0.116 70.065025 0.733 72.08065 21.246 72.083084 0.208 72.085365 0.203 72.08773 0.245 72.983917 17.584 72.986359 0.204 74.09642 0.103 74.999573 0.2 80.049438 1.015 81.033463 3.292 89.015251 0.151 90.033791 17.42 90.036613 0.264 91.041626 6.2 98.096306 0.198 98.99646 0.099 98.999573 35.247002 99.0028 0.398 100.103516 0.218 100.108612 0.468 100.111984 88.272003 100.114998 1.003 100.118149 1.252 100.123833 0.74 100.127342 0.562 100.131905 0.231 108.044373 2.447 109.052177 1.994 118.12262 2.152 124.039307 0.158 126.005005 0.093 126.007767 0.106 126.010468 16.639 126.013237 0.08 126.01593 0.127 144.021088 6.489 144.024506 0.096 149.714508 0.308 149.716827 0.349 153.976212 0.358 153.993668 0.18 153.995941 0.225 153.998032 0.628 154.005386 100.0 154.012787 0.682 154.014938 0.24 154.019012 0.098 154.028046 0.22 154.034958 0.369 173.521759 0.192 173.524323 0.205 173.526779 0.085 198.017914 0.092 198.020966 0.268 198.023087 0.191 198.031769 35.904999 198.040344 0.165 198.042404 0.205 271.121216 14.035 END IONS BEGIN IONS TITLE=CCMSLIB00010148888 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148888 SCANS=19164 44.049362 16.25 44.052696 0.49 70.064888 0.459 72.080536 19.886999 72.085365 0.312 72.08773 0.378 90.033638 2.93 91.041862 0.367 98.096199 0.305 98.999428 2.391 100.103516 0.335 100.111946 100.0 100.118149 1.926 100.123833 1.138 100.127342 0.865 100.131905 0.355 108.044434 0.633 109.052055 1.275 118.122559 1.944 126.010429 7.367 144.021103 3.62 153.976212 0.551 154.005402 81.911003 154.028046 0.338 154.034958 0.567 173.521606 0.295 198.031906 27.408001 271.121216 21.591999 END IONS BEGIN IONS TITLE=CCMSLIB00010148889 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148889 SCANS=19165 44.049358 19.837999 44.052696 0.598 70.064888 0.561 72.080521 24.278999 72.085365 0.381 72.08773 0.461 90.033638 3.577 91.041862 0.448 98.999428 2.919 100.11187 34.833 100.118637 0.533 108.044434 0.773 109.052055 1.557 118.122665 1.046 126.010429 8.994 144.021103 4.42 153.976227 0.673 154.005432 100.0 154.028046 0.413 154.034958 0.692 173.520981 0.351 198.03215 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00010148890 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148890 SCANS=19166 44.049416 1.708 72.080574 5.255 98.096199 0.305 100.103516 0.335 100.111885 100.0 100.118568 1.505 100.123695 1.138 100.127174 0.824 118.122505 1.944 153.976181 0.384 154.005371 59.657001 154.034973 0.452 198.031952 27.408001 271.121887 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010148891 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148891 SCANS=19167 72.080688 1.109 100.112022 100.0 100.117706 1.958 100.12413 0.52 100.127502 0.879 100.131905 0.361 118.122566 1.748 154.005417 40.208 173.522202 0.3 198.031815 20.688999 271.121185 21.951 END IONS BEGIN IONS TITLE=CCMSLIB00010148892 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148892 SCANS=19168 44.049366 19.837999 44.052696 0.598 70.064888 0.561 72.080528 24.278999 72.085365 0.381 72.08773 0.461 90.03363 3.577 91.041862 0.448 98.999435 2.919 100.111885 34.833 100.118637 0.533 108.044434 0.773 109.052055 1.557 118.122665 1.046 126.010452 8.994 144.021164 4.42 153.976227 0.673 154.005447 100.0 154.028046 0.413 154.034958 0.692 198.032181 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00010148893 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148893 SCANS=19169 44.049423 1.708 72.080589 5.255 100.103516 0.335 100.1119 100.0 100.118591 1.505 100.123695 1.138 100.127174 0.824 118.122543 1.944 153.976181 0.384 154.005402 59.657001 154.034973 0.452 198.031998 27.408001 271.121887 1.305 END IONS BEGIN IONS TITLE=CCMSLIB00010148894 PEPMASS=271.121 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=MCE-DRUG NAME=CHLOROPROCAINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1 INCHI=InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 INCHIAUX=VDANGULDQQJODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148894 SCANS=19170 72.080688 1.109 100.112045 100.0 100.117683 1.958 100.12413 0.52 100.127502 0.879 100.131905 0.361 118.12262 1.748 154.005447 40.208 173.522202 0.3 198.031845 20.688999 271.121216 21.951 END IONS BEGIN IONS TITLE=CCMSLIB00010148895 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148895 SCANS=19171 41.038651 0.13 42.033932 0.255 43.041786 0.018 44.047192 0.027 44.049583 22.952 44.052322 0.108 46.767864 0.021 47.421043 0.018 49.00742 0.024 50.015179 1.373 51.004173 0.028 51.020699 0.024 51.022961 37.921001 51.025192 0.116 51.027206 0.021 51.030846 0.028 51.033268 0.019 53.0023 0.055 53.038631 2.795 55.017876 0.105 56.04958 0.044 57.013508 9.696 57.015587 0.039 57.527691 0.169 57.530529 0.091 58.065273 0.019 59.029163 3.085 61.007278 0.043 61.010712 0.036 62.015106 0.234 63.022923 4.131 64.030769 0.162 65.019768 0.016 65.038574 0.168 66.046394 0.028 67.054192 0.186 68.994675 0.048 69.013496 0.023 70.065208 0.024 71.029152 0.042 72.937073 0.023 74.015114 0.056 75.004105 0.187 75.022934 0.648 76.030838 0.039 77.002182 1.61 77.028435 0.02 77.030525 0.023 77.03373 0.028 77.035416 0.077 77.038559 39.955002 77.040741 0.775 77.043243 0.066 77.046425 0.038 78.046356 0.041 79.021255 0.094 79.054359 0.017 81.013474 0.636 81.033501 0.144 83.021927 0.018 83.026115 0.056 83.029121 17.827 83.031456 0.31 83.033676 0.032 87.023018 0.031 89.019775 0.172 89.035324 0.019 89.038574 7.297 89.041382 0.075 90.046417 3.978 90.049713 0.042 90.998993 0.023 91.054344 0.019 92.005615 0.017 93.013512 0.559 94.041191 0.031 95.010414 0.036 95.02919 0.181 95.038628 0.02 95.043121 0.056 95.049133 32.986 95.051956 0.515 95.054932 0.097 95.057343 0.035 95.06041 0.026 97.008438 0.027 97.053406 0.058 98.015099 0.983 99.004219 0.03 99.019073 0.017 99.022934 7.066 99.026726 0.068 101.019814 0.016 104.026108 0.026 105.004616 0.022 105.016724 0.169 105.020256 0.031 105.024567 0.074 105.026863 0.071 105.029335 0.144 105.031364 0.068 105.033508 76.102997 105.036957 0.76 105.040482 0.573 105.044449 5.122 105.047935 0.063 105.050377 0.26 105.055229 0.119 105.059685 0.064 105.063484 0.018 106.036835 0.016 106.041801 0.041 107.010292 0.016 107.029259 0.172 108.037064 0.226 109.023079 0.021 109.027122 0.017 109.031441 0.031 109.0354 0.042 109.037643 0.063 109.040276 0.263 109.044792 58.417 109.048485 0.618 109.050674 0.166 109.053284 0.083 109.055496 0.052 109.057976 0.021 109.060005 0.027 109.063034 0.026 109.065269 0.016 110.048103 0.023 111.024071 0.185 113.019737 0.317 113.03978 0.221 114.027657 0.042 115.054298 0.045 116.062157 0.04 117.033562 0.047 117.06971 0.036 118.021187 0.02 118.065224 0.175 119.026703 0.018 119.02919 3.084 119.031334 0.031 119.034187 0.03 123.035362 0.119 126.027664 0.027 127.035454 0.059 127.054115 0.019 128.049591 0.046 129.07016 0.027 131.03035 0.343 132.018219 0.077 133.026031 0.547 133.045013 0.072 135.044266 0.03 137.019974 0.022 137.03978 0.973 138.027664 0.298 139.029236 0.027 139.035431 5.024 139.037857 0.075 139.041702 0.035 140.043427 0.022 141.025925 0.743 141.051788 0.019 144.036926 0.059 144.081375 0.021 145.025986 0.026 145.065002 0.074 146.052719 0.146 147.028458 0.02 147.03537 4.25 147.042282 0.026 147.060501 0.269 148.032364 0.028 148.052261 0.04 148.055954 0.12 148.075928 0.074 148.948105 0.018 149.026566 0.021 149.031372 0.162 149.034805 0.041 149.037781 0.12 149.048538 0.105 149.052612 0.554 149.059769 78.621002 149.065399 0.717 149.070038 0.378 149.07486 0.053 149.078873 0.029 149.081833 0.223 149.087952 0.23 149.096252 0.101 149.104034 0.062 149.119507 0.03 149.703384 0.026 149.710709 0.042 149.71434 0.053 149.716537 0.079 149.724579 0.032 149.73175 0.023 150.046616 0.041 150.063156 0.024 151.035431 0.045 152.062241 0.054 153.051483 0.055 154.065109 0.021 155.060684 0.027 157.026215 0.038 158.033981 0.267 158.983536 0.024 158.994278 0.017 159.001587 0.072 159.006363 0.019 159.01059 0.285 159.013962 0.029 159.016953 0.196 159.020477 0.04 159.022095 0.067 159.025101 0.053 159.028473 0.123 159.031616 0.232 159.033936 0.612 159.041656 100.0 159.049362 0.664 159.051865 0.225 159.053986 0.116 159.056259 0.1 159.058884 0.092 159.061005 0.065 159.062851 0.035 159.066238 0.34 159.069077 0.03 159.072495 0.369 159.074677 0.039 159.078201 0.017 159.081314 0.139 159.090652 0.077 159.095444 0.016 159.097626 0.026 159.1409 0.018 160.045212 0.046 160.056061 0.017 162.07103 0.019 164.043472 0.151 164.087433 0.033 165.051407 0.117 166.086609 0.407 167.067001 0.167 168.925247 0.094 173.051392 0.021 173.057739 0.058 173.076111 0.018 173.522491 0.042 173.525742 0.05 173.528992 0.038 182.077957 0.044 185.057602 0.141 185.927887 0.019 186.93602 0.08 187.060379 0.035 187.063431 0.076 187.073212 12.363 187.081116 0.038 187.083282 0.083 190.103043 0.11 193.082657 0.016 196.287354 0.025 196.292938 0.028 198.918442 0.017 200.068573 0.129 210.109344 0.786 213.089188 0.246 228.928833 0.042 230.015625 0.03 230.040909 0.017 230.046097 0.102 230.061539 0.326 230.06691 0.029 230.072586 0.224 230.078949 0.029 230.086365 0.072 230.090652 0.038 230.094193 0.067 230.098007 0.174 230.102051 0.486 230.104691 0.376 230.115494 70.042 230.12619 0.294 230.129044 0.462 230.132797 0.143 230.136688 0.097 230.141235 0.058 230.148453 0.053 230.158752 0.303 230.169403 0.337 230.185379 0.108 230.200424 0.071 230.229828 0.029 231.119247 0.053 246.940109 0.04 273.926849 0.13 291.937897 0.057 352.051788 0.063 352.152374 9.226 END IONS BEGIN IONS TITLE=CCMSLIB00010148896 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148896 SCANS=19172 42.033951 0.38 44.049572 20.711 44.052505 0.234 50.015488 0.099 51.023102 0.482 53.038666 0.751 57.526836 0.214 57.530529 0.196 77.03878 2.141 79.021255 0.204 95.049171 11.8 95.054649 0.21 105.016769 0.364 105.033524 77.752998 105.04052 1.237 105.042786 1.615 105.045876 1.456 105.0504 0.562 105.055199 0.256 105.059685 0.138 109.044968 0.77 139.035828 0.119 147.060593 0.302 149.031372 0.349 149.037521 0.259 149.05983 72.525002 149.070663 0.816 149.081665 0.482 149.08783 0.496 149.096252 0.219 149.104034 0.133 149.119507 0.066 149.717957 0.096 159.001587 0.156 159.010651 0.616 159.017075 0.424 159.041748 100.0 159.066467 0.733 159.072571 0.796 159.081619 0.301 159.090515 0.166 165.05162 0.135 166.086609 0.88 167.067154 0.249 168.925156 0.096 173.526611 0.099 173.528992 0.082 185.057648 0.219 186.936005 0.172 187.073181 11.284 190.102936 0.131 200.068527 0.279 210.109283 0.988 213.08931 0.254 228.928879 0.09 230.015625 0.065 230.045776 0.221 230.061417 0.704 230.072586 0.484 230.115585 96.156998 230.141968 0.081 230.1586 0.654 230.169266 0.728 230.185196 0.233 230.200424 0.153 230.229828 0.063 231.119476 0.056 246.940109 0.086 273.926849 0.28 291.937897 0.123 352.051788 0.136 352.152374 19.927 END IONS BEGIN IONS TITLE=CCMSLIB00010148897 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148897 SCANS=19173 42.033943 0.38 44.049572 20.711 44.053085 0.234 50.015488 0.099 51.023102 0.482 53.038666 0.751 77.038651 2.141 79.021255 0.204 95.049171 11.8 95.054649 0.21 105.016769 0.364 105.033524 77.752998 105.040672 1.237 105.042786 1.615 105.04583 1.456 105.050484 0.562 105.055199 0.256 105.059685 0.138 109.044968 0.77 139.035828 0.119 147.060593 0.302 149.059875 21.763 149.070557 0.306 149.087189 0.119 159.001587 0.156 159.010635 0.616 159.017075 0.424 159.041733 100.0 159.066467 0.733 159.072586 0.796 159.081619 0.301 159.090515 0.166 165.05162 0.135 167.067154 0.249 168.925156 0.096 173.528992 0.082 185.057541 0.219 186.936005 0.172 187.073242 1.627 190.102951 0.119 200.068527 0.279 210.109207 0.185 230.11586 0.847 END IONS BEGIN IONS TITLE=CCMSLIB00010148898 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148898 SCANS=19174 42.03397 0.111 44.049564 15.006 44.051586 0.166 44.053944 0.139 57.526844 0.206 57.530518 0.194 77.039345 0.289 79.021271 0.167 95.049164 0.449 105.033508 28.351 105.040321 0.431 105.046173 0.274 105.05014 0.216 149.059753 81.446999 149.070709 0.916 149.081635 0.542 149.087799 0.557 149.096252 0.246 149.103882 0.149 159.010773 0.137 159.041794 19.962999 159.072479 0.141 166.086609 0.565 185.057816 0.16 187.07312 12.672 190.102921 0.148 210.109238 1.11 213.089157 0.286 228.928879 0.101 230.045563 0.206 230.061249 0.615 230.07225 0.334 230.115463 100.0 230.141968 0.091 230.158493 0.734 230.169128 0.818 230.18515 0.262 230.200134 0.172 273.926666 0.215 352.151947 2.122 END IONS BEGIN IONS TITLE=CCMSLIB00010148899 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148899 SCANS=19175 44.049583 2.658 57.526829 0.222 57.53054 0.204 77.039597 0.166 79.021202 0.061 95.049438 0.077 105.033585 9.275 105.039787 0.17 149.031372 0.363 149.037521 0.269 149.059891 63.603001 149.081726 0.347 149.088074 0.4 149.104233 0.111 149.119507 0.068 149.717957 0.1 159.042328 2.727 166.086609 0.915 173.526611 0.102 187.073364 2.658 210.109512 0.311 213.089935 0.064 230.015625 0.068 230.045944 0.23 230.061539 0.733 230.072784 0.503 230.115692 100.0 230.158737 0.574 230.169403 0.729 230.185242 0.243 230.200729 0.146 230.229828 0.065 231.119476 0.059 246.940109 0.09 273.926971 0.291 291.937897 0.127 352.051788 0.141 352.152435 20.724001 END IONS BEGIN IONS TITLE=CCMSLIB00010148900 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148900 SCANS=19176 42.033943 0.38 44.04958 20.711 44.051517 0.19 44.053085 0.234 44.054001 0.164 50.015488 0.099 51.023102 0.482 53.038666 0.751 77.038666 2.141 79.021255 0.204 95.049179 11.8 95.054649 0.21 105.016769 0.364 105.033531 77.752998 105.040672 1.237 105.042786 1.615 105.04583 1.456 105.050484 0.562 105.055199 0.256 105.059685 0.138 109.044968 0.77 139.035828 0.119 147.060593 0.302 149.059875 21.763 149.070557 0.306 149.087189 0.119 159.001587 0.156 159.010635 0.616 159.017075 0.424 159.041733 100.0 159.066467 0.733 159.072586 0.796 159.081619 0.301 159.090515 0.166 165.05162 0.135 167.067154 0.249 168.925156 0.096 185.057541 0.219 186.936005 0.172 187.073242 1.627 190.102951 0.119 200.068527 0.279 210.109207 0.185 230.11586 0.847 END IONS BEGIN IONS TITLE=CCMSLIB00010148901 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148901 SCANS=19177 42.03397 0.111 44.049572 15.006 44.051586 0.166 44.053944 0.139 57.526844 0.206 57.530518 0.194 77.039345 0.289 79.021271 0.167 95.049164 0.449 105.033524 28.351 105.040321 0.431 105.046173 0.274 105.05014 0.216 149.059769 81.446999 149.070709 0.916 149.081635 0.542 149.087799 0.557 149.096252 0.246 149.103882 0.149 159.010773 0.137 159.041809 19.962999 159.072479 0.141 166.086609 0.565 185.057816 0.16 187.073135 12.672 190.102921 0.148 210.109238 1.11 213.089157 0.286 228.928879 0.101 230.045563 0.206 230.061249 0.615 230.07225 0.334 230.115463 100.0 230.158493 0.734 230.169128 0.818 230.18515 0.262 230.200134 0.172 273.926666 0.215 352.151825 2.122 END IONS BEGIN IONS TITLE=CCMSLIB00010148902 PEPMASS=352.152 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=MCE-DRUG NAME=benfluorex [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148902 SCANS=19178 44.049591 2.658 57.526829 0.222 57.53054 0.204 77.039597 0.166 79.021202 0.061 95.049438 0.077 105.033592 9.275 105.039787 0.17 149.031372 0.363 149.037521 0.269 149.059906 63.603001 149.081726 0.347 149.088074 0.4 149.104233 0.111 149.119507 0.068 149.717957 0.1 159.042343 2.727 166.086609 0.915 173.527069 0.092 187.073395 2.658 210.109512 0.311 213.089935 0.064 230.015625 0.068 230.045944 0.23 230.061539 0.733 230.072784 0.503 230.115707 100.0 230.158737 0.574 230.169403 0.729 230.185242 0.243 230.200729 0.146 230.229828 0.065 231.119476 0.059 246.940109 0.09 273.926971 0.291 291.937897 0.127 352.051788 0.141 352.152435 20.724001 END IONS BEGIN IONS TITLE=CCMSLIB00010148903 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148903 SCANS=19179 41.038662 2.074 51.022934 0.291 56.049469 0.387 56.964794 0.267 58.065166 3.409 61.775108 0.202 67.054321 0.397 69.069847 11.572 70.065117 0.22 72.080788 1.247 74.096405 4.632 75.022881 0.5 77.038528 0.182 78.046326 0.283 84.08065 0.854 84.959633 0.299 86.096397 32.282001 89.038528 0.648 91.054207 0.269 95.049103 0.344 98.096413 3.59 100.111992 0.382 101.038551 0.256 102.046349 1.432 103.041611 0.159 112.112053 0.852 113.03849 0.243 114.128105 0.6 115.054192 0.721 116.049446 0.367 117.057281 0.922 119.049072 0.367 127.041634 0.307 128.049408 2.313 129.010132 0.225 129.044708 0.361 129.05722 7.756 136.007385 0.36 139.005737 0.159 140.0495 0.634 142.065186 0.202 142.158981 19.995001 143.06041 0.586 143.072891 0.496 144.068192 1.574 146.060074 0.232 149.707047 0.285 149.713303 0.162 149.715744 0.727 149.717804 0.235 149.722183 0.365 149.730698 0.169 151.018234 0.769 155.060287 3.974 156.0681 13.505 157.07576 0.223 162.010468 0.472 163.018341 3.691 164.026199 4.074 166.065079 0.2 167.060471 0.404 167.072983 0.213 168.068237 1.568 169.076019 1.509 170.084015 0.198 173.521866 0.203 173.524124 0.443 173.526794 0.334 173.528931 0.386 177.034119 2.016 178.029282 5.151 178.041855 2.031 179.037186 28.009001 179.041718 0.165 189.021454 0.47 190.029221 1.873 190.041779 0.295 191.0271 0.19 191.037109 34.165001 191.04509 0.175 192.044983 1.079 203.037262 3.767 204.044952 0.383 205.052887 7.874 217.053055 0.256 247.08078 0.157 247.084564 0.621 247.099701 100.0 247.111359 0.432 247.114822 0.548 247.119125 0.269 320.188812 40.924 END IONS BEGIN IONS TITLE=CCMSLIB00010148904 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148904 SCANS=19180 41.038708 3.462 56.049469 0.909 58.065193 7.999 67.054413 0.932 69.069855 27.150999 72.080795 2.926 74.096413 10.868 84.08065 2.004 86.096413 75.745003 98.096428 8.424 100.111992 0.897 112.112076 1.999 114.128105 1.407 142.159027 41.938999 144.068329 1.123 155.060333 2.077 156.068283 6.298 163.018768 1.848 164.026245 7.015 173.526794 0.784 173.528931 0.905 177.034378 1.173 178.029129 2.645 179.037323 65.719002 191.037292 41.666 192.045059 1.808 203.037674 2.014 205.052994 13.21 247.099731 100.0 320.188812 96.019997 END IONS BEGIN IONS TITLE=CCMSLIB00010148905 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148905 SCANS=19181 41.038708 4.57 56.049469 1.2 58.065193 10.56 67.054413 1.231 69.069855 35.845001 72.080795 3.862 74.096428 14.349 84.080688 1.801 86.096413 100.0 98.096428 11.121 100.111992 1.184 112.112076 2.639 114.128105 1.857 142.159134 36.465 144.068329 1.482 155.060333 2.743 156.068283 8.315 163.018768 2.44 164.026321 9.261 173.526794 1.035 177.034378 1.548 178.029129 3.492 179.037323 86.763 191.037292 55.007999 192.045059 2.387 203.037674 2.659 205.052994 17.440001 247.09996 37.896999 END IONS BEGIN IONS TITLE=CCMSLIB00010148906 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148906 SCANS=19182 74.096352 1.761 84.080734 1.373 142.159027 21.482 164.026138 2.633 247.099777 67.984001 320.188843 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148907 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=chloroquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148907 SCANS=19183 74.096367 2.386 84.080574 2.004 86.096275 1.223 142.158966 41.938999 164.026199 4.343 173.528931 0.905 179.037201 1.315 247.09964 100.0 320.188721 49.191002 END IONS BEGIN IONS TITLE=CCMSLIB00010148908 PEPMASS=476.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=netilmicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O INCHI=InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 INCHIAUX=CIDUJQMULVCIBT-MQDUPKMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148908 SCANS=19184 44.049442 4.178 46.06517 5.582 55.05423 2.098 56.049408 9.485 57.033504 2.417 58.065018 18.749001 59.036541 4.255 60.044357 9.034 67.054169 4.969 68.049347 8.712 69.033432 3.572 70.064934 5.156 71.012573 5.581 71.048744 3.358 72.044151 8.553 72.080574 25.222 80.049316 13.129 82.064957 21.759001 83.048965 5.263 83.060333 2.875 84.044235 6.127 84.080574 20.599001 85.028282 1.733 86.059845 13.041 86.096214 5.245 88.075546 13.244 91.054192 1.917 93.057251 2.309 93.069824 2.441 94.065002 35.400002 95.049088 2.153 95.06028 4.98 96.068069 1.744 96.08062 14.657 97.075951 2.641 98.059937 4.405 99.067604 9.972 100.075485 28.409 101.083488 4.058 102.054756 3.67 103.054146 4.472 108.080742 6.279 109.075867 17.552 110.05986 15.301 110.096268 1.714 111.09153 10.326 112.075478 42.368999 114.091232 10.703 118.065048 2.097 118.086082 10.042 120.080688 32.938 124.075706 3.808 125.107109 1.737 127.086502 4.066 128.070374 5.267 130.086136 4.47 136.075638 3.665 137.107193 10.881 138.091064 8.022 142.086182 13.591 149.713638 6.066 149.715805 15.592 149.717957 3.437 154.08609 3.727 160.096741 18.9 173.128632 10.57 173.520813 5.623 173.524658 6.36 173.530838 4.067 174.112442 12.264 175.107727 2.805 189.123413 2.062 191.138947 100.0 201.123413 22.934999 203.13913 3.505 215.139648 3.909 233.149979 4.42 282.181213 11.804 299.207794 59.699001 300.192078 6.294 317.217926 21.601999 323.206879 4.539 341.21637 7.756 350.228271 11.722 359.227203 3.631 458.295776 16.867001 476.306366 9.768 END IONS BEGIN IONS TITLE=CCMSLIB00010148909 PEPMASS=476.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=netilmicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O INCHI=InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 INCHIAUX=CIDUJQMULVCIBT-MQDUPKMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148909 SCANS=19185 44.049358 6.999 56.049313 15.888 58.064907 31.406 68.04921 14.593 70.064865 8.637 71.01252 9.348 71.048744 5.625 72.044151 14.328 72.08049 42.249001 80.04921 17.162001 82.064804 36.446999 83.048927 8.815 84.044029 9.632 84.080528 34.504002 86.059776 21.844999 86.096146 8.786 88.075378 14.401 94.064865 36.578999 96.080551 24.552 98.059914 7.379 99.067566 16.704 100.075439 47.587002 101.083519 6.797 102.054626 6.148 109.075806 29.4 110.059784 25.629999 111.091362 14.107 112.075409 70.971001 114.091225 17.927999 118.086021 16.820999 120.080627 13.506 124.075706 6.378 127.086441 6.81 128.070221 8.823 130.086121 7.488 136.075653 6.138 137.10701 9.565 138.091034 13.437 142.086121 22.764999 149.715317 10.59 154.08609 6.244 160.096664 31.659 173.128738 17.705999 173.52002 9.419 173.530838 6.813 174.112457 20.544001 191.138992 83.513 201.123428 38.417999 203.139053 5.679 215.139648 6.548 233.149979 7.404 282.180939 19.773001 299.207764 100.0 300.192078 10.543 317.217926 36.185001 323.206879 7.603 341.21637 12.992 350.228271 19.634001 359.227203 6.082 458.295776 28.254 476.306366 16.363001 END IONS BEGIN IONS TITLE=CCMSLIB00010148910 PEPMASS=476.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=netilmicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O INCHI=InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 INCHIAUX=CIDUJQMULVCIBT-MQDUPKMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148910 SCANS=19186 149.715317 22.361 160.096756 48.730999 191.139069 93.797997 282.181488 23.791 299.208313 100.0 317.218323 11.876 END IONS BEGIN IONS TITLE=CCMSLIB00010148911 PEPMASS=476.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=netilmicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O INCHI=InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 INCHIAUX=CIDUJQMULVCIBT-MQDUPKMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148911 SCANS=19187 44.049358 9.861 56.049313 22.386999 58.064907 44.251999 68.04921 20.562 70.064865 12.17 71.01252 13.172 71.048744 7.925 72.044151 20.188 72.08049 59.529999 80.04921 24.181999 82.064804 51.355 83.048927 12.421 84.044029 13.572 84.080528 48.617001 86.059776 30.781 86.096146 12.38 88.075378 20.291 94.064865 51.541 96.080551 34.594002 98.059914 10.397 99.067566 23.537001 100.075439 67.052002 101.083519 9.577 102.054626 8.662 109.075806 41.425999 110.059784 36.112999 111.091362 19.877001 112.075409 100.0 114.091225 25.26 118.086021 23.701 120.080627 19.031 124.075706 8.987 127.086441 9.596 128.070221 12.432 130.086121 10.55 136.075653 8.649 137.10701 13.478 138.091034 18.931999 142.086121 32.077 154.08609 8.797 160.096649 18.737 173.128738 24.948 173.52002 13.272 174.112457 28.947001 191.139099 77.208 201.123428 54.132 203.139053 8.002 215.139648 9.227 END IONS BEGIN IONS TITLE=CCMSLIB00010148912 PEPMASS=476.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=netilmicin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O INCHI=InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 INCHIAUX=CIDUJQMULVCIBT-MQDUPKMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148912 SCANS=19188 160.096603 31.659 173.530838 6.813 191.13887 83.513 233.149979 7.404 282.180603 19.773001 299.20752 100.0 300.192078 10.543 317.217865 36.185001 323.206879 7.603 341.21637 12.992 350.228271 19.634001 359.227203 6.082 458.295776 28.254 476.306366 16.363001 END IONS BEGIN IONS TITLE=CCMSLIB00010148913 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148913 SCANS=19189 41.038631 0.832 42.033855 0.352 44.979298 0.871 45.987072 0.571 46.9949 2.179 48.002724 0.354 50.015121 1.054 51.022938 29.334 52.018208 0.189 53.038563 1.84 54.033825 0.951 55.017857 0.191 56.049526 0.123 57.934753 23.400999 61.01049 1.708 62.01828 3.706 62.989697 6.859 63.99752 0.405 65.02597 0.215 65.038521 53.146999 65.04071 0.288 66.033775 0.323 66.041901 0.216 66.046356 6.579 67.041588 0.362 67.054161 1.585 70.957626 0.341 72.936974 0.298 72.95813 1.049 74.937408 0.515 75.022865 5.539 75.945251 1.239 77.038506 20.882 78.013138 6.544 78.018677 0.238 78.033783 0.484 79.020958 5.373 87.04377 0.225 88.075371 0.599 90.914619 0.409 90.947433 0.334 92.049377 16.486 92.05204 0.174 92.947868 0.342 93.033455 0.895 93.057228 22.200001 93.06073 0.253 93.955643 0.418 94.061455 0.167 94.065033 47.159 94.068054 0.582 94.071457 0.314 95.049042 24.037001 95.052177 0.282 96.044342 0.201 101.9067 0.225 102.914635 0.433 103.017754 0.761 103.054085 0.279 104.930267 0.565 105.044624 3.339 108.4935 0.357 108.925079 0.403 110.059929 2.235 111.043907 0.948 114.986092 0.995 115.985954 0.957 116.005051 0.484 119.917343 0.342 120.039192 0.239 120.044281 38.245998 120.046539 0.563 120.050873 0.143 120.080666 0.409 120.92524 0.175 121.028328 2.493 121.039566 0.482 121.047668 0.402 122.940826 0.362 123.991226 1.05 124.991425 3.276 132.961014 0.331 133.996841 0.307 134.919861 0.472 135.948822 0.223 136.920135 0.697 137.047058 0.183 137.475677 0.198 137.927948 1.68 137.964249 0.129 138.044952 0.133 138.048615 0.551 138.054886 100.0 138.057281 0.454 138.060577 0.647 138.063736 0.728 138.935715 3.31 139.03894 0.948 142.966995 0.317 147.481461 0.303 148.955704 0.314 149.715836 0.425 150.950989 0.639 150.972366 0.326 151.943466 0.544 152.951462 1.457 153.959229 16.167999 154.993042 0.484 156.946198 0.461 163.954865 0.565 166.086349 16.950001 168.961792 0.455 168.98288 0.253 169.954498 0.227 170.962189 1.302 END IONS BEGIN IONS TITLE=CCMSLIB00010148914 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148914 SCANS=19190 42.03376 0.791 44.979298 2.567 45.987072 1.681 46.9949 6.422 48.002724 1.043 51.022831 2.42 53.038437 2.581 57.934643 20.253 61.010464 5.032 62.01828 10.921 62.989697 20.211 63.99752 1.194 65.038376 29.155001 67.054024 1.605 70.957626 1.004 72.936905 0.877 72.95787 0.858 74.937294 1.078 75.022781 1.427 75.945114 1.642 77.038345 6.394 78.013138 19.284 78.018677 0.7 79.020958 15.835 87.04377 0.663 88.075371 1.765 90.914566 1.204 90.947433 0.986 92.049278 15.364 92.947868 1.007 93.057091 12.198 93.955551 1.231 94.06488 46.633999 94.071457 0.924 95.048897 40.855999 102.914665 0.794 105.04451 6.465 108.4935 1.051 108.925079 1.188 110.05986 5.013 111.043678 1.146 114.986092 2.933 115.985954 2.821 116.005051 1.426 120.04425 37.847 121.028336 1.428 121.047752 1.186 123.991226 3.093 124.991425 9.654 132.961014 0.977 133.996841 0.905 134.919861 1.391 136.920135 2.054 137.475677 0.583 137.927994 2.205 138.05484 100.0 138.063736 2.145 138.935654 3.138 142.966995 0.935 147.481461 0.893 148.955704 0.925 150.950989 1.884 150.972366 0.96 151.943466 1.604 152.951477 4.293 153.959244 17.608999 154.993042 1.425 156.94606 1.357 166.086349 49.950001 168.961792 1.341 168.98288 0.745 169.954498 0.67 170.962189 3.838 END IONS BEGIN IONS TITLE=CCMSLIB00010148915 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148915 SCANS=19191 42.03376 1.935 44.979298 6.282 45.987076 4.115 46.994904 15.72 48.002758 2.553 51.022831 5.922 53.038437 6.316 57.934643 49.571999 61.010487 12.317 62.018307 18.160999 62.989716 49.470001 63.99752 2.922 65.038376 71.359001 67.054024 3.93 70.957626 2.457 72.936905 2.146 72.95787 2.101 74.937294 2.637 75.022781 3.493 75.945114 4.018 77.038345 15.65 78.013161 12.726 79.021057 3.766 90.914566 2.947 90.947433 2.413 92.049271 37.605 92.947868 2.465 93.057076 29.856001 93.955551 3.014 94.064896 43.858002 95.048897 100.0 102.914665 1.944 105.044502 15.823 108.925049 2.909 110.05986 12.27 111.043678 2.805 120.044228 42.445 121.028336 3.495 134.920166 2.153 137.927979 5.253 138.054871 25.777 138.935654 7.681 153.959152 8.554 156.94606 3.322 END IONS BEGIN IONS TITLE=CCMSLIB00010148916 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148916 SCANS=19192 45.987068 0.941 46.994892 1.753 48.002697 0.95 57.934662 1.875 61.010437 4.152 62.018276 10.921 62.989681 12.541 78.013145 16.194 79.020958 8.428 88.075348 1.117 92.049385 0.941 93.057091 2.394 94.064896 46.633999 94.071457 0.924 95.048912 5.522 105.044518 1.207 108.4935 1.051 108.925117 0.868 114.986076 0.86 120.044273 37.847 121.047752 1.186 123.991234 1.047 124.991524 2.974 132.96106 0.977 134.919678 1.391 136.920135 2.054 137.928024 2.205 138.054886 100.0 138.063721 2.145 148.95546 0.925 150.95108 0.811 150.972214 0.96 151.943619 1.604 152.951523 2.167 153.95932 17.608999 166.086487 14.064 170.962357 1.28 END IONS BEGIN IONS TITLE=CCMSLIB00010148917 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148917 SCANS=19193 48.002712 0.765 61.01046 3.811 62.018242 5.483 62.989677 8.18 78.01313 21.813 78.018677 0.792 79.02095 17.912001 87.04377 0.75 88.075378 1.997 93.057465 0.704 94.064857 31.679001 95.048935 0.938 114.986099 3.318 115.985954 3.191 116.005051 1.613 120.04422 25.289 123.991226 3.499 124.991394 10.92 132.960953 0.806 133.996841 1.024 137.475677 0.659 138.054764 100.0 138.063751 1.486 142.966995 1.058 147.481461 1.01 148.955978 0.962 150.950958 2.131 150.972534 1.01 151.943253 1.322 152.951447 4.856 153.959152 13.21 154.993042 1.612 166.086304 56.500999 168.961792 1.517 168.98288 0.843 169.954498 0.758 170.962128 4.341 END IONS BEGIN IONS TITLE=CCMSLIB00010148918 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148918 SCANS=19194 42.03376 1.935 44.979298 6.282 45.987076 4.115 46.994892 15.72 48.002758 2.553 51.022854 5.922 53.038467 6.316 57.934643 49.571999 61.010487 12.317 62.018303 18.160999 62.989712 49.470001 63.99752 2.922 65.038376 66.332001 67.053978 3.93 70.957626 2.457 72.936905 2.146 72.95787 2.101 74.937294 2.637 75.022934 2.095 75.945114 4.018 77.038345 15.65 78.013168 12.726 79.021019 3.766 90.914566 2.947 90.947433 2.413 92.049271 37.605 92.947868 2.465 93.057068 26.945999 93.955551 3.014 94.064896 43.858002 95.048889 100.0 102.914665 1.944 105.044518 15.37 108.925049 2.909 110.059883 12.27 111.043335 1.98 120.044228 42.445 121.028488 2.585 134.920166 2.153 137.927933 5.253 138.054825 15.094 138.935638 7.681 153.959152 8.554 156.94606 3.322 END IONS BEGIN IONS TITLE=CCMSLIB00010148919 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148919 SCANS=19195 45.987068 1.265 46.994854 2.357 48.002697 1.277 57.934608 2.521 61.010433 5.582 62.018284 14.683 62.989689 16.860001 78.013153 21.771 79.020973 11.331 88.075348 1.501 92.049385 1.266 93.057106 3.219 94.064903 62.695 94.071457 1.242 95.048927 7.059 105.044518 1.622 108.925117 1.167 114.986076 1.157 120.044296 50.882 121.047752 1.594 123.991234 1.408 124.991554 3.998 132.96106 1.313 134.919678 1.87 136.920197 2.762 137.928024 2.964 138.054932 100.0 148.955505 1.243 150.95108 1.09 150.972214 1.29 151.943619 2.156 152.951416 2.913 153.95932 23.674 166.086502 10.789 170.962357 1.721 END IONS BEGIN IONS TITLE=CCMSLIB00010148920 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=MCE-DRUG NAME=benzocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148920 SCANS=19196 48.002712 0.765 61.010452 3.811 62.018284 5.483 62.9897 8.18 78.013153 21.813 78.018677 0.792 79.020996 17.912001 87.04377 0.75 88.075378 1.997 93.057465 0.704 94.064873 31.679001 95.048935 0.938 114.986099 3.318 115.985954 3.191 120.044228 25.289 123.991226 3.499 124.991402 10.92 132.960953 0.806 133.996841 1.024 137.475677 0.659 138.05481 100.0 147.481461 1.01 148.955978 0.962 150.950958 2.131 150.972534 1.01 151.943253 1.322 152.951431 4.856 153.959213 13.21 154.993042 1.612 166.086349 36.516998 168.961792 1.517 168.98288 0.843 169.954498 0.758 170.962173 4.341 END IONS BEGIN IONS TITLE=CCMSLIB00010148921 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148921 SCANS=19197 41.038555 3.561 42.033863 1.376 43.054195 4.343 44.049469 1.754 51.022961 0.174 52.018196 0.643 53.026009 1.956 53.038574 1.807 54.010025 0.179 54.03384 0.982 55.017876 0.142 55.054234 0.182 56.04945 0.578 57.044701 1.896 58.065014 0.511 63.010281 0.122 63.022884 0.836 64.018143 9.54 65.025986 0.302 65.038544 0.206 66.021217 0.482 66.033775 0.401 67.029053 1.312 67.041611 0.189 67.054169 0.848 68.04937 1.413 69.057198 0.745 70.065002 48.678001 70.069115 0.912 70.071861 0.686 70.073952 0.373 78.033775 0.844 79.028992 0.31 79.041557 0.17 80.036835 2.141 80.049408 6.305 81.044685 6.227 82.028702 1.167 82.052513 1.251 82.065086 0.301 83.060318 0.197 84.044342 0.746 84.080582 0.31 90.03376 0.744 91.029022 0.988 92.03685 2.003 93.044662 4.626 95.060349 0.396 96.044319 0.832 97.039581 0.202 103.041626 0.122 105.044685 6.083 106.039963 0.335 106.05249 0.428 107.047745 21.855 107.051933 0.186 107.06031 3.234 108.055588 1.38 112.112015 1.098 115.041611 0.115 116.049454 0.141 117.032097 1.766 117.044647 1.955 118.039902 10.228 118.041977 0.133 119.047722 2.502 119.060379 0.139 120.055557 1.487 121.063393 0.283 122.071228 3.695 129.044724 0.173 130.052643 0.13 131.060394 0.106 132.055588 5.506 133.063416 1.053 134.03479 0.149 134.058685 9.243 134.060867 0.104 134.065216 0.153 134.071213 26.341 134.073578 0.333 134.076736 0.281 135.055237 0.767 135.066406 0.279 136.050491 1.294 142.05249 0.282 144.055542 0.287 145.075836 0.097 146.071228 0.541 147.066467 1.918 148.074371 2.701 148.086929 0.154 149.069351 0.12 149.072922 0.152 149.07515 0.252 149.082169 100.0 149.084946 1.176 149.088821 0.808 149.11026 0.27 149.705551 0.158 149.709549 0.102 149.713394 0.325 149.716278 0.396 149.718872 0.239 149.722168 0.192 149.727722 0.173 150.058502 0.536 150.066162 2.803 151.037735 0.165 156.055618 0.31 157.063446 0.661 158.058838 0.154 158.071213 0.331 159.066544 1.563 160.074387 0.192 160.086975 2.041 161.082169 0.254 162.08992 0.238 170.05867 0.219 170.071381 4.35 171.066605 3.151 171.079056 0.242 172.074341 0.414 172.087173 1.016 173.082443 5.003 173.52243 0.309 173.524475 0.286 173.527069 0.297 174.089905 0.442 174.102722 0.543 175.086395 0.127 175.088837 0.268 175.097931 41.577999 175.106888 0.278 176.074127 4.437 184.086945 0.306 185.08226 1.163 186.09021 1.359 189.113724 0.576 201.107773 0.126 201.113602 16.559 216.124573 0.218 218.140381 0.361 324.149048 49.458 324.238739 0.364 END IONS BEGIN IONS TITLE=CCMSLIB00010148922 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148922 SCANS=19198 41.038548 7.199 42.033726 0.912 43.054188 8.782 44.04945 3.547 53.038429 0.703 56.049355 1.025 57.044514 0.756 58.06477 0.619 67.0541 1.156 68.049316 2.857 69.057198 1.506 70.064995 98.421997 70.069115 1.844 70.071861 1.388 70.073952 0.754 84.044342 1.508 84.080437 0.627 93.044556 2.584 105.044563 0.704 107.06028 0.607 112.112022 2.219 118.039803 1.418 119.047653 5.059 120.055519 3.006 122.071098 0.661 132.055527 2.001 133.063492 0.578 134.058914 2.407 134.071213 25.811001 135.066254 0.515 136.0504 0.491 146.071243 0.85 147.066483 3.878 148.074387 5.461 149.082214 73.601997 149.11026 0.545 150.058502 1.084 150.066132 0.506 157.0634 1.336 158.071259 0.67 159.06662 2.412 160.087082 4.127 161.082169 0.513 162.08992 0.481 170.071503 8.796 171.066742 6.372 172.074081 0.434 172.087372 2.053 173.082489 10.115 173.521408 0.625 173.527405 0.601 174.089859 0.893 175.098083 32.063999 176.074142 8.97 184.086685 0.541 185.082321 1.59 186.090347 2.748 189.113724 1.165 201.113846 15.261 216.124573 0.441 218.140381 0.73 324.149048 100.0 324.238739 0.736 END IONS BEGIN IONS TITLE=CCMSLIB00010148923 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148923 SCANS=19199 41.038479 9.435 42.033726 1.195 43.054108 11.509 44.049351 4.623 53.038429 0.921 56.049267 1.344 57.044514 0.991 58.06477 0.811 67.054001 1.515 68.049225 3.744 69.057053 1.409 70.064873 100.0 70.069283 2.417 70.071747 1.819 70.073814 0.988 84.044228 0.663 84.080437 0.822 93.044487 3.387 105.044563 0.923 107.06028 0.796 112.111687 0.858 118.039803 1.859 119.047615 6.63 120.05542 3.939 122.071098 0.867 132.055481 2.622 133.063492 0.758 134.058899 3.155 134.071152 33.826 135.066254 0.676 136.0504 0.643 146.071106 1.114 147.066422 5.082 148.074265 7.157 149.082108 71.221001 150.066132 0.664 157.063446 1.751 158.07132 0.781 159.066574 3.161 160.08699 5.408 161.082169 0.673 170.071426 7.921 171.066711 8.35 172.074081 0.569 172.087326 1.755 173.082458 13.255 175.098038 23.155001 176.074112 0.98 185.082306 2.084 186.090271 2.45 189.113922 1.526 201.113831 3.789 END IONS BEGIN IONS TITLE=CCMSLIB00010148924 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148924 SCANS=19200 70.064758 3.998 149.081802 6.699 173.521408 0.625 173.527054 0.601 175.09761 3.851 176.0737 3.444 201.113434 2.24 324.148987 100.0 324.238739 0.736 END IONS BEGIN IONS TITLE=CCMSLIB00010148925 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148925 SCANS=19201 41.038658 4.684 43.05431 5.835 44.049549 3.603 56.049538 0.503 67.054245 0.816 68.049454 1.922 69.057304 1.53 70.065102 100.0 70.068863 1.28 70.072052 0.811 70.074104 0.72 84.04438 1.533 93.044853 0.622 112.112122 2.255 119.047852 0.89 120.055725 1.527 132.055679 0.546 134.05896 0.552 134.071365 10.208 146.071442 0.571 147.06662 2.051 148.074509 4.992 149.082321 74.780998 149.11026 0.554 150.058502 1.101 157.063278 0.468 158.071198 0.681 159.066727 0.853 160.087173 3.923 162.08992 0.489 170.071548 8.937 171.066818 3.033 172.087402 2.086 173.08255 6.911 173.527802 0.547 174.089859 0.907 175.09816 32.577999 176.074326 9.114 184.086685 0.55 185.082367 0.946 186.090393 2.792 189.113434 0.799 201.113907 15.505 216.124573 0.448 218.140381 0.742 324.149536 11.203 END IONS BEGIN IONS TITLE=CCMSLIB00010148926 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148926 SCANS=19202 41.038479 9.435 42.033726 1.195 43.054108 11.509 44.049351 4.623 53.038429 0.921 56.049267 1.344 57.044514 0.991 58.06477 0.811 67.054001 1.515 68.049225 3.744 69.057053 1.409 70.064873 100.0 70.069283 2.417 70.071747 1.819 70.073814 0.988 84.044228 0.663 84.080437 0.822 93.044487 3.387 105.044563 0.923 107.06028 0.796 112.111687 0.858 118.039803 1.859 119.047615 6.63 120.05542 3.939 122.071098 0.867 132.055481 2.622 133.063492 0.758 134.058899 3.155 134.071152 33.826 135.066254 0.676 136.0504 0.643 146.071106 1.114 147.066422 5.082 148.074265 7.157 149.082108 71.221001 150.066132 0.664 157.063446 1.751 158.07132 0.781 159.066574 3.161 160.08699 5.408 161.082169 0.673 170.071426 7.921 171.066711 8.35 172.074081 0.569 172.087326 1.755 173.082458 13.255 175.098022 23.155001 176.074112 0.98 185.082306 2.084 186.090271 2.45 189.113922 1.526 201.113831 3.789 END IONS BEGIN IONS TITLE=CCMSLIB00010148927 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148927 SCANS=19203 70.064758 3.998 149.081802 6.699 173.521408 0.625 175.09761 3.851 176.0737 3.444 201.113434 2.24 324.148956 100.0 324.238739 0.736 END IONS BEGIN IONS TITLE=CCMSLIB00010148928 PEPMASS=324.149 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=MCE-DRUG NAME=Abrocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCS(=O)(=O)NC1CC(N(C)c2ncnc3c2cc[nH]3)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148928 SCANS=19204 41.038658 4.684 43.05431 5.835 44.049549 3.603 56.049538 0.503 67.054245 0.816 68.049454 1.922 69.057304 1.53 70.065109 100.0 70.068863 1.28 70.072052 0.811 70.074104 0.72 84.04438 1.533 93.044853 0.622 112.112122 2.255 119.047852 0.89 120.055725 1.527 132.055679 0.546 134.05896 0.552 134.071365 10.208 146.071442 0.571 147.06662 2.051 148.074509 4.992 149.082336 74.780998 149.11026 0.554 150.058502 1.101 157.063278 0.468 158.071198 0.681 159.066727 0.853 160.087173 3.923 162.08992 0.489 170.071548 8.937 171.066818 3.033 172.087402 2.086 173.08255 6.911 174.089859 0.907 175.09816 32.577999 176.07431 9.114 184.086685 0.55 185.082367 0.946 186.090393 2.792 189.113434 0.799 201.113907 15.505 216.124573 0.448 218.140381 0.742 324.149536 11.203 END IONS BEGIN IONS TITLE=CCMSLIB00010148929 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148929 SCANS=19205 42.033775 3.092 43.134899 0.487 43.137295 0.7 44.049389 11.49 44.052677 0.303 45.057213 1.315 46.065029 0.37 50.015133 0.161 51.022953 0.947 53.038624 0.211 55.017857 0.177 56.049347 1.446 57.057125 2.026 58.06493 1.795 63.022919 0.281 65.038551 1.74 70.064903 7.084 72.075523 0.374 72.080505 100.0 72.085258 1.476 72.08773 1.844 72.089859 1.057 72.092644 0.426 74.01506 0.245 75.022949 0.15 76.030716 0.155 77.038521 0.364 78.046356 0.274 79.054207 0.463 87.022903 0.176 89.038559 0.53 91.054146 4.245 95.049103 1.899 98.015068 0.242 102.046379 0.538 105.044662 0.288 105.069572 0.314 107.049072 3.686 115.054192 2.317 116.062012 0.18 117.069885 0.873 119.049149 0.149 121.064606 0.402 122.015091 0.216 123.022881 0.142 126.046349 0.46 127.054192 0.591 128.062027 5.888 129.069794 7.283 139.054184 0.342 144.056976 0.261 145.064743 5.703 149.708328 0.165 149.714294 0.294 149.717819 0.377 149.721237 0.199 149.725098 0.137 150.046371 0.898 152.062057 2.188 153.069916 0.152 155.060349 0.819 161.038651 0.116 162.046478 0.109 163.054337 0.445 164.062057 0.61 165.069901 3.936 166.077744 0.572 166.122559 1.043 167.085556 0.643 169.064713 0.226 173.519928 0.3 173.524612 0.364 173.526642 0.127 174.046448 0.121 176.062149 1.535 177.070053 0.369 178.077789 0.812 183.080536 0.243 186.046371 0.117 187.054214 0.317 188.062164 0.176 194.072952 0.758 195.080826 0.303 199.076355 0.301 207.080841 1.124 208.088577 0.323 209.096405 0.387 210.068146 0.287 221.096954 0.269 222.104431 0.458 223.076096 0.391 223.112061 0.97 225.091202 0.335 301.123413 0.62 316.146667 0.297 388.227509 33.651001 388.345093 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010148930 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148930 SCANS=19206 42.033775 3.092 43.134899 0.487 43.137295 0.7 44.049385 11.49 44.052677 0.303 45.057213 1.315 46.065029 0.37 56.049335 1.446 57.057125 2.026 58.06493 1.795 70.064903 7.084 72.075523 0.374 72.080498 100.0 72.085258 1.476 72.08773 1.844 72.089859 1.057 72.092644 0.426 91.053986 1.332 105.069572 0.314 107.048981 1.575 117.069946 0.378 121.064606 0.402 128.062012 0.45 129.069687 3.192 145.064636 2.365 149.718018 0.377 166.122421 0.833 173.519928 0.3 178.077713 0.253 183.080536 0.243 194.072952 0.758 195.080826 0.303 199.076355 0.301 207.080841 1.124 208.088577 0.323 209.096405 0.387 210.068146 0.287 221.096954 0.269 222.104431 0.458 223.076096 0.391 223.112061 0.97 225.091202 0.335 301.123413 0.62 316.146667 0.297 388.227509 33.651001 388.345093 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010148931 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148931 SCANS=19207 42.033775 4.353 44.049393 16.174999 44.052677 0.427 45.057209 1.852 46.065022 0.353 56.049339 2.035 57.05714 2.852 58.06496 1.718 70.064903 9.973 72.075539 0.426 72.080521 100.0 72.085381 1.375 72.087791 1.897 72.089874 0.983 91.053986 1.875 105.069611 0.443 107.048973 2.217 117.069946 0.532 121.064598 0.556 128.062012 0.634 129.069717 3.412 145.064667 2.409 173.520065 0.422 178.077713 0.356 194.07309 1.067 199.076355 0.424 207.080826 1.583 208.088577 0.455 210.068146 0.404 223.076096 0.55 301.123138 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010148932 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148932 SCANS=19208 43.134899 1.446 43.137295 2.081 44.049286 0.998 58.064865 1.533 72.080383 71.277 72.085098 2.002 72.087479 1.809 129.069153 0.909 149.718018 1.122 166.122284 1.762 223.111877 2.881 388.227509 100.0 388.345093 0.748 END IONS BEGIN IONS TITLE=CCMSLIB00010148933 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148933 SCANS=19209 42.033775 1.518 44.049381 7.067 45.057217 1.064 46.065037 0.37 56.049328 0.867 57.057102 1.234 58.064926 1.795 70.064896 4.699 72.075508 0.374 72.080513 100.0 72.085243 1.476 72.087776 1.844 72.089851 1.057 72.092644 0.426 91.053993 1.235 105.069519 0.243 107.048988 1.325 121.064613 0.402 129.069717 3.192 145.064621 2.365 166.122513 0.833 173.51976 0.267 183.080536 0.243 194.072784 0.632 195.080826 0.303 207.080887 0.339 209.096405 0.387 221.096954 0.269 222.104431 0.458 223.112289 0.739 225.091202 0.335 301.123505 0.62 316.146667 0.297 388.228241 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148934 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148934 SCANS=19210 42.033772 4.353 44.049393 16.174999 44.052677 0.427 45.057209 1.852 46.065022 0.353 56.049339 2.035 57.057129 2.852 58.06496 1.718 70.064903 9.973 72.075539 0.426 72.080521 100.0 72.085381 1.375 72.087791 1.897 72.089874 0.983 91.053986 1.875 105.069611 0.443 107.048973 2.217 117.069946 0.532 121.064598 0.556 128.062012 0.634 129.069717 3.412 145.064667 2.409 173.520065 0.422 178.077713 0.356 194.07309 1.067 199.076355 0.424 207.080826 1.583 208.088577 0.455 210.068146 0.404 223.076096 0.55 301.123138 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010148935 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148935 SCANS=19211 43.134899 1.446 43.137295 2.081 44.049286 0.998 58.064865 1.533 72.08036 71.277 72.085098 2.002 72.087479 1.809 129.069153 0.909 166.122284 1.762 223.111877 2.881 388.227386 100.0 388.345093 0.748 END IONS BEGIN IONS TITLE=CCMSLIB00010148936 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148936 SCANS=19212 42.033775 1.518 44.049377 7.067 45.057217 1.064 46.065037 0.37 56.049328 0.867 57.057102 1.234 58.064926 1.795 70.064888 4.699 72.075508 0.374 72.080505 100.0 72.085182 1.476 72.087776 1.844 72.089851 1.057 72.092644 0.426 91.053993 1.235 105.069519 0.243 107.048988 1.325 121.064613 0.402 129.069687 3.192 145.064636 2.365 166.122513 0.833 183.080536 0.243 194.072784 0.632 195.080826 0.303 207.080887 0.339 209.096405 0.387 221.096954 0.269 222.104431 0.458 223.112289 0.739 225.091202 0.335 301.123505 0.62 316.146667 0.297 388.228241 0.257 END IONS BEGIN IONS TITLE=CCMSLIB00010148937 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=722544-51-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2 INCHI=InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) INCHIAUX=QYZOGCMHVIGURT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148937 SCANS=19213 41.026066 0.142 41.038635 0.188 42.03389 1.21 43.017883 0.314 44.049538 0.599 45.033535 19.702999 56.049469 4.131 56.469959 0.136 56.473362 0.152 58.065098 14.795 58.067299 0.099 60.04438 0.141 68.049408 0.109 70.065071 2.335 71.07296 0.067 72.080666 1.316 74.059959 1.673 84.080681 0.512 85.088516 0.1 86.096237 2.356 88.0755 0.439 102.083832 0.095 102.086136 0.166 102.091209 63.785999 102.094467 0.689 102.098106 0.438 102.10318 0.52 102.10656 0.315 130.086258 0.156 130.09935 0.429 130.107117 0.061 130.111954 0.102 130.122467 100.0 130.124847 1.041 130.128311 0.756 130.132568 0.855 130.136444 0.087 130.140091 0.874 130.145081 0.82 130.151688 0.327 130.158051 0.152 145.039581 0.153 149.705063 0.075 149.711121 0.115 149.71524 0.461 149.717651 0.121 149.720184 0.132 149.723969 0.078 149.726791 0.083 172.050537 0.56 173.05835 0.081 173.518982 0.224 173.521957 0.203 173.524979 0.275 173.531342 0.202 212.08194 0.814 240.088104 2.926 379.132355 0.436 508.246765 5.537 END IONS BEGIN IONS TITLE=CCMSLIB00010148938 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=722544-51-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2 INCHI=InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) INCHIAUX=QYZOGCMHVIGURT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148938 SCANS=19214 45.033363 0.567 56.04921 0.424 56.469959 0.152 56.473362 0.169 58.064861 3.138 70.064934 0.294 72.080444 0.665 74.059685 0.492 84.08046 0.228 86.096046 2.161 88.075371 0.489 102.09095 36.782001 102.098358 0.489 102.10318 0.58 102.10656 0.351 130.086273 0.174 130.09935 0.479 130.122345 100.0 130.13269 0.954 130.140091 0.975 130.145081 0.915 130.151688 0.365 130.158051 0.17 172.050568 0.405 173.518982 0.25 173.531342 0.226 212.081909 0.908 240.088135 3.266 379.132355 0.486 508.246765 6.18 END IONS BEGIN IONS TITLE=CCMSLIB00010148939 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=722544-51-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2 INCHI=InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) INCHIAUX=QYZOGCMHVIGURT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148939 SCANS=19215 45.033363 1.021 56.04921 0.763 58.064854 5.644 70.064934 0.529 72.080444 1.195 74.059685 0.885 84.08046 0.409 86.096046 3.886 88.075371 0.88 102.090935 66.148003 102.098358 0.879 102.10318 1.043 102.10656 0.632 130.086258 0.259 130.099197 0.371 130.122299 100.0 130.132401 1.716 130.140106 0.998 130.144989 0.893 130.151566 0.44 172.050568 0.729 173.530869 0.406 212.081909 1.634 240.088165 5.874 END IONS BEGIN IONS TITLE=CCMSLIB00010148940 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=722544-51-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2 INCHI=InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) INCHIAUX=QYZOGCMHVIGURT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148940 SCANS=19216 58.065052 0.137 102.091118 3.253 130.086273 0.174 130.099426 0.479 130.122467 100.0 130.140472 0.975 130.145279 0.915 130.151779 0.365 130.158051 0.17 173.518982 0.25 240.087326 0.151 379.132751 0.486 508.247803 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010148941 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=722544-51-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2 INCHI=InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) INCHIAUX=QYZOGCMHVIGURT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148941 SCANS=19217 56.469959 0.333 56.473362 0.371 102.090897 0.716 130.122162 100.0 130.132996 1.933 130.139465 1.32 130.144775 1.002 173.532059 0.33 379.131104 0.331 508.246613 13.555 END IONS BEGIN IONS TITLE=CCMSLIB00010148942 PEPMASS=516.152 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=MCE-DRUG NAME=AZD3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1 INCHIAUX=PRNXOFBDXNTIFG-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148942 SCANS=19218 41.227688 0.742 44.979404 0.538 45.897243 1.446 45.899494 2.267 58.028614 3.006 134.021133 0.502 149.697327 0.496 149.701096 0.531 149.705215 1.207 149.709732 1.401 149.711288 1.023 149.712921 2.569 149.716034 3.668 149.720627 2.231 149.72438 1.38 149.728897 1.1 149.732422 0.789 156.01123 1.409 163.047775 3.604 167.041534 1.044 168.049393 1.113 173.520844 0.425 173.522385 2.047 173.525085 2.245 176.991745 0.534 177.01178 4.836 177.027039 0.552 179.041656 0.486 183.007278 0.589 186.046356 0.93 187.047791 1.375 189.035599 0.625 190.01207 1.224 190.019623 0.5 191.007324 0.719 194.052521 3.072 196.997971 1.052 198.012161 0.512 199.013596 0.804 199.047546 0.953 200.027603 0.621 202.007004 0.864 205.995026 0.461 206.052628 0.961 211.013519 3.276 216.02298 0.458 217.030701 0.91 218.007111 0.807 218.018341 7.589 219.020401 2.381 219.026382 0.554 221.00177 3.622 222.047714 1.412 224.063202 2.635 225.051132 0.838 227.012009 1.658 227.042099 1.079 228.023392 1.168 230.002197 1.062 231.019852 1.54 234.047928 1.276 238.013672 0.766 238.0242 5.368 239.008835 1.457 239.012299 0.457 241.003876 0.992 243.007462 0.474 243.019608 0.815 243.99144 0.555 245.025833 2.07 246.001907 1.004 246.00589 4.883 246.013229 4.624 247.021149 2.563 250.042633 1.887 258.019318 0.585 258.029541 6.422 259.014465 1.148 264.02356 0.577 266.01944 13.969 268.999603 1.941 270.048889 2.254 271.002594 1.282 272.012909 3.369 274.008453 5.91 274.041351 1.356 275.030426 1.071 283.028473 1.438 284.030396 7.875 286.026031 30.893 290.025116 0.774 292.018982 2.103 294.015106 35.382 295.032837 0.608 296.010773 2.54 298.997681 2.394 300.042145 1.841 302.047485 12.33 303.033112 3.644 303.994843 0.765 304.037445 31.607 304.077972 0.928 312.025482 14.725 314.021423 14.162 323.041229 12.24 331.029938 3.131 343.047333 16.412001 351.03656 12.131 353.031799 1.677 356.019043 19.313999 371.042175 31.98 371.096405 0.883 389.053162 7.859 413.037201 1.242 413.0896 100.0 431.100525 40.922001 486.142609 2.515 516.153503 6.251 END IONS BEGIN IONS TITLE=CCMSLIB00010148943 PEPMASS=516.152 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=MCE-DRUG NAME=AZD3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1 INCHIAUX=PRNXOFBDXNTIFG-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148943 SCANS=19219 41.227688 0.742 45.897243 1.446 45.899799 2.267 58.028557 3.006 163.047897 2.431 173.525635 2.245 177.011841 4.836 199.013596 0.804 199.047791 0.953 206.052628 0.869 211.012115 0.721 218.017776 2.278 219.020706 2.381 221.00177 3.622 224.063278 2.635 227.012009 1.658 227.041214 1.079 228.023651 1.168 231.019638 0.802 234.047928 1.276 238.023376 5.368 239.009232 1.457 241.003357 0.959 243.019608 0.815 245.026154 2.07 246.00589 4.883 247.02121 2.563 250.043152 1.54 258.029083 6.422 259.014069 1.148 266.019409 13.969 268.999939 1.941 270.049225 2.254 272.013153 3.369 274.008606 5.91 274.041351 1.356 275.030426 1.071 283.028473 1.438 284.030426 7.875 286.026154 30.893 290.025116 0.774 292.018951 2.103 294.015259 35.382 296.011078 2.54 298.998199 2.394 300.042297 1.841 302.047607 12.33 303.033112 3.644 303.994843 0.765 304.037781 31.607 304.077972 0.928 312.025665 14.725 314.021545 14.162 323.04129 12.24 331.029938 3.131 343.047394 16.412001 351.036713 12.131 353.031799 1.677 356.019226 19.313999 371.042786 31.98 371.096405 0.883 389.05368 7.859 413.037201 1.242 413.089783 100.0 431.100555 40.922001 486.142609 2.515 516.153503 6.251 END IONS BEGIN IONS TITLE=CCMSLIB00010148944 PEPMASS=516.152 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=MCE-DRUG NAME=AZD3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1 INCHIAUX=PRNXOFBDXNTIFG-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148944 SCANS=19220 41.225708 2.085 41.227688 2.096 58.028557 8.495 163.047897 6.872 173.525543 6.346 177.011841 13.668 199.013596 2.271 199.047791 2.693 206.052628 2.456 211.012115 2.037 218.017776 6.439 219.020706 6.73 221.00177 10.237 224.063278 7.447 227.012009 4.685 227.041214 3.051 228.023651 3.301 231.019638 2.266 234.047928 3.606 238.023376 15.172 239.009232 4.119 241.003357 2.711 243.019608 2.304 245.026154 5.85 246.00589 13.801 247.02121 7.243 250.043152 4.352 258.029083 18.152 259.014069 3.245 266.019409 39.480999 268.999939 5.485 270.049225 6.37 272.013153 9.521 274.008606 16.702 274.041351 3.833 275.030426 3.026 283.028473 4.063 284.030426 22.257 286.026154 87.313004 290.025116 2.187 292.018951 5.943 294.015259 100.0 296.011078 7.179 298.998199 6.766 300.042297 5.203 302.047607 34.848999 303.033112 10.299 303.994843 2.162 304.037781 89.332001 304.077972 2.623 312.025665 41.616001 314.021545 40.027 323.04129 34.594002 331.029938 8.849 343.047394 46.384998 351.036713 34.285999 353.031799 4.74 356.019226 54.585999 371.043091 90.386002 371.096405 2.496 389.054016 22.212999 END IONS BEGIN IONS TITLE=CCMSLIB00010148945 PEPMASS=516.152 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=MCE-DRUG NAME=AZD3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1 INCHIAUX=PRNXOFBDXNTIFG-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148945 SCANS=19221 45.89716 1.275 45.899731 2.267 173.526825 1.884 371.042328 21.436001 389.053009 3.968 413.089386 100.0 431.100067 40.922001 END IONS BEGIN IONS TITLE=CCMSLIB00010148946 PEPMASS=516.152 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=MCE-DRUG NAME=AZD3965 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1 INCHIAUX=PRNXOFBDXNTIFG-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148946 SCANS=19222 45.897316 1.796 45.899902 1.975 173.524612 2.52 413.037201 1.543 413.090271 100.0 431.101135 45.220001 486.142609 3.124 516.153503 7.765 END IONS BEGIN IONS TITLE=CCMSLIB00010148947 PEPMASS=561.178 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=MCE-DRUG NAME=PRN1371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 INCHI=InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) INCHIAUX=PUIXMSRTTHLNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148947 SCANS=19223 40.338757 0.778 42.033886 2.052 46.785603 2.08 46.788322 1.348 53.038605 0.521 55.017845 3.328 56.049469 4.23 69.03344 1.18 70.065102 1.093 75.994774 1.601 79.05423 0.522 82.065041 3.16 84.080688 5.596 94.065048 0.344 96.080734 1.958 98.059937 1.654 99.091492 2.352 124.075592 21.474001 126.09108 1.566 127.122826 3.532 138.033844 0.384 149.700653 0.601 149.708679 0.883 149.712463 1.086 149.715775 2.406 149.718964 0.972 149.723846 0.79 149.728745 0.36 149.731766 0.411 153.044693 0.4 153.102127 2.848 164.002243 0.589 165.044678 0.363 173.517761 0.924 173.523605 1.752 173.526199 1.394 173.530655 1.214 179.025925 0.395 180.05571 0.761 181.13356 31.024 202.062607 0.762 209.036575 2.484 222.090073 0.719 224.058136 0.535 230.011749 0.427 236.069382 0.519 237.031662 0.852 237.077423 0.771 239.081192 0.399 241.027802 0.428 242.011917 0.443 242.035263 0.882 243.019424 0.391 249.077286 0.448 251.069077 0.595 252.076904 1.335 256.050812 0.459 257.058807 0.391 259.027069 0.434 259.038177 1.48 264.064087 0.501 265.072479 0.683 266.092621 0.815 270.030273 0.838 271.014679 0.464 271.037781 0.474 272.022705 0.86 272.046326 0.781 279.088257 0.695 280.072113 0.847 280.095734 0.423 284.046631 1.189 285.030212 0.626 285.053741 1.489 286.014435 0.382 287.06955 0.464 294.08728 0.45 297.05542 0.697 298.025665 0.469 299.033691 1.222 299.046143 0.489 299.069672 8.57 300.041321 0.755 300.053711 1.598 302.045624 1.898 302.069244 2.889 304.999451 1.232 307.083313 0.62 312.040802 0.984 313.04892 6.721 314.032806 0.504 314.058075 0.81 315.040894 0.835 315.064423 1.716 319.99884 2.354 323.009644 0.458 323.114502 1.357 327.064209 1.46 328.072083 32.243 329.056519 2.155 329.080231 0.415 330.058319 2.816 330.063965 2.476 330.089661 3.365 342.051788 0.75 343.058563 1.631 345.074615 10.111 345.119965 0.687 348.017029 5.607 357.074524 4.427 358.082428 24.007999 363.040619 29.107 371.090454 4.72 381.052887 2.366 391.035706 1.371 393.051056 7.15 406.059326 10.668 406.118683 0.757 411.063354 0.865 421.082489 100.0 421.215851 0.981 561.178406 22.77 END IONS BEGIN IONS TITLE=CCMSLIB00010148948 PEPMASS=561.178 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=MCE-DRUG NAME=PRN1371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 INCHI=InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) INCHIAUX=PUIXMSRTTHLNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148948 SCANS=19224 40.338757 0.778 46.785603 2.08 46.788322 1.348 56.049435 2.354 69.033424 1.18 82.06501 3.16 84.080627 5.148 96.08075 1.958 98.059898 1.654 99.091415 2.352 124.075562 21.474001 126.091026 1.566 127.122795 3.532 153.102097 2.848 173.517761 0.924 173.525848 1.275 173.530655 1.214 181.13356 31.024 284.047485 0.741 285.053589 1.489 297.05542 0.697 299.069702 8.57 300.053589 1.598 302.069244 2.889 312.040802 0.984 313.04892 6.721 314.058075 0.81 315.064362 1.716 319.99884 2.354 323.114807 1.357 327.064026 1.46 328.072113 32.243 329.056793 2.155 330.058319 2.816 330.089661 3.365 343.058167 1.631 345.074615 10.111 345.119965 0.687 348.017029 5.607 357.074341 4.427 358.082397 24.007999 363.040619 29.107 371.090454 4.72 381.052887 2.366 391.035706 1.371 393.051056 7.15 406.059326 10.668 406.118683 0.757 411.063354 0.865 421.082489 100.0 421.215851 0.981 561.178406 22.77 END IONS BEGIN IONS TITLE=CCMSLIB00010148949 PEPMASS=561.178 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=MCE-DRUG NAME=PRN1371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 INCHI=InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) INCHIAUX=PUIXMSRTTHLNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148949 SCANS=19225 40.338757 2.414 56.049435 7.299 69.033424 3.66 82.06498 9.8 84.080597 15.965 96.080711 6.072 98.059898 5.13 99.091415 7.296 124.075516 66.601997 126.091026 4.856 127.122818 10.953 153.101974 8.548 173.517761 2.867 181.13356 32.117001 284.047485 2.299 285.053589 4.619 297.05542 2.163 299.069702 26.579 300.053589 4.955 302.069244 8.961 312.040802 3.05 313.04892 20.844999 314.058075 2.513 315.064362 5.321 319.99884 7.301 323.114807 4.207 327.064026 4.529 328.072144 100.0 329.056793 6.683 330.058319 8.734 330.089478 10.438 343.058167 5.058 345.074646 31.358 345.119965 2.13 348.01709 17.389 357.07428 13.729 358.08252 65.404999 363.04071 90.273003 371.090454 14.637 381.054657 3.008 391.035706 4.251 393.050934 3.924 406.059357 33.087002 406.118683 2.349 421.082733 39.84 END IONS BEGIN IONS TITLE=CCMSLIB00010148950 PEPMASS=561.178 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=MCE-DRUG NAME=PRN1371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 INCHI=InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) INCHIAUX=PUIXMSRTTHLNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148950 SCANS=19226 173.525848 5.601 181.133102 19.971001 421.083405 81.117996 561.178406 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148951 PEPMASS=561.178 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=MCE-DRUG NAME=PRN1371 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 INCHI=InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) INCHIAUX=PUIXMSRTTHLNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148951 SCANS=19227 46.785603 2.08 46.788322 1.348 82.065132 0.785 84.080704 2.195 96.080833 0.875 124.075623 16.913 126.091019 1.327 127.122765 2.413 153.102219 2.848 173.530655 1.214 181.133621 31.024 328.071869 6.23 330.090363 0.843 345.074585 3.729 348.016876 2.91 357.074432 2.638 358.082306 24.007999 363.040497 17.757 381.052155 2.366 393.051086 7.15 406.059265 9.892 411.063354 0.865 421.082275 100.0 421.215851 0.981 END IONS BEGIN IONS TITLE=CCMSLIB00010148952 PEPMASS=323.024 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=MCE-DRUG NAME=Trofosfamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P1(N(CCCl)CCCl)OCCCN1CCCl INCHI=InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 INCHIAUX=UMKFEPPTGMDVMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148952 SCANS=19228 41.038498 1.032 42.033817 1.761 44.049431 2.246 54.03371 1.082 55.054073 0.683 56.049335 15.521 57.069725 0.447 58.06488 0.941 62.999481 36.438 63.003128 0.863 63.994606 0.597 67.054001 2.072 70.065018 4.102 72.044205 1.984 78.010384 2.131 80.049179 0.438 82.064842 2.319 83.072723 0.537 84.080582 0.838 92.025986 71.262001 92.032219 1.374 92.036446 1.059 98.000107 0.811 98.984085 1.093 104.025818 0.538 106.00499 0.917 106.033508 0.589 106.041794 47.196999 109.005035 0.767 110.000092 5.506 115.966049 0.884 116.950172 11.778 118.00518 0.533 118.041733 2.515 120.020676 0.742 120.057396 7.713 124.015686 1.166 126.971092 0.648 127.966194 2.577 128.025864 2.427 136.015793 3.651 138.031403 0.866 139.990311 0.614 140.002808 16.146 141.981949 4.9 143.961273 0.914 146.03653 1.857 147.021423 0.426 149.711777 0.394 149.713806 0.579 149.717026 0.932 149.719696 0.304 153.981949 47.596001 164.047668 0.442 171.992538 7.43 173.523941 0.749 173.527115 0.513 182.013428 20.895 182.032211 0.605 184.970139 0.482 200.023972 18.393999 244.974335 0.875 294.993805 4.996 322.934937 0.824 323.024689 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148953 PEPMASS=323.024 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=MCE-DRUG NAME=Trofosfamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P1(N(CCCl)CCCl)OCCCN1CCCl INCHI=InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 INCHIAUX=UMKFEPPTGMDVMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148953 SCANS=19229 41.038498 1.032 42.033783 1.761 44.049355 2.246 54.03368 1.082 55.054073 0.683 56.049301 15.521 57.069725 0.447 58.06488 0.941 62.999393 36.438 63.003128 0.863 63.994606 0.597 67.054001 2.072 70.064888 2.334 72.044174 1.984 78.010307 2.131 80.049179 0.438 82.064842 2.319 83.072723 0.537 84.080582 0.838 92.025986 71.262001 92.032219 1.374 92.036446 1.059 98.000107 0.811 98.983948 0.723 104.025818 0.538 106.00499 0.917 106.033508 0.589 106.041809 47.196999 109.005035 0.767 115.966049 0.884 116.95015 11.778 118.00518 0.533 118.041733 2.515 120.020676 0.742 120.057396 7.713 124.015686 1.166 126.971092 0.648 127.966194 2.577 128.025848 2.427 136.015808 3.651 139.990311 0.614 140.002853 16.146 141.981949 4.9 143.961273 0.914 146.03653 1.857 147.021423 0.426 153.981964 47.596001 164.047668 0.442 171.992462 0.436 173.5242 0.749 173.527115 0.513 182.013504 20.895 182.032211 0.605 184.970139 0.482 200.024048 18.393999 244.974335 0.875 294.993805 4.996 322.934937 0.824 323.024689 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148954 PEPMASS=323.024 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=MCE-DRUG NAME=Trofosfamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P1(N(CCCl)CCCl)OCCCN1CCCl INCHI=InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 INCHIAUX=UMKFEPPTGMDVMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148954 SCANS=19230 41.038498 1.448 42.033783 2.472 44.049355 3.151 54.03368 1.518 55.054073 0.958 56.049301 21.780001 57.069725 0.627 58.06488 1.32 62.999393 51.132999 63.003128 1.212 63.004997 0.599 63.994606 0.838 67.054001 2.907 70.064888 3.275 72.044174 2.784 78.010307 2.99 80.049179 0.615 82.064842 3.254 83.072723 0.753 84.080582 1.176 92.02594 100.0 92.032219 1.928 92.036446 1.485 98.000107 1.138 98.983948 1.014 104.025818 0.754 106.00499 1.286 106.041618 10.544 109.005035 1.077 115.966049 1.241 116.95015 16.528 118.00518 0.748 118.041672 3.529 120.020676 1.042 120.057365 10.823 124.015686 1.636 126.971092 0.909 127.966194 3.616 128.025848 3.406 136.015808 5.123 139.990311 0.862 140.002792 22.657 141.981949 6.876 143.961273 1.282 146.03653 2.607 147.021423 0.598 153.981949 66.791 164.047668 0.62 171.992462 0.612 173.5242 1.052 182.013885 1.036 184.970139 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010148955 PEPMASS=323.024 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=MCE-DRUG NAME=Trofosfamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P1(N(CCCl)CCCl)OCCCN1CCCl INCHI=InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 INCHIAUX=UMKFEPPTGMDVMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148955 SCANS=19231 92.026138 3.565 106.033508 0.589 106.041817 22.225 120.057343 0.995 140.002869 4.426 153.981995 4.737 173.527115 0.513 182.013412 7.095 200.023987 8.528 244.975204 0.697 294.993896 2.523 322.934937 0.824 323.024628 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148956 PEPMASS=323.024 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=MCE-DRUG NAME=Trofosfamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=P1(N(CCCl)CCCl)OCCCN1CCCl INCHI=InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 INCHIAUX=UMKFEPPTGMDVMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148956 SCANS=19232 92.026169 21.193001 106.04184 76.916 118.041862 1.789 120.057487 4.554 140.002899 23.684999 146.036514 2.442 153.982025 26.67 182.013519 34.053001 182.032211 0.986 200.024078 29.976 244.973648 1.426 294.993744 8.141 323.02475 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148957 PEPMASS=369.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-690514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 INCHIAUX=CSGQVNMSRKWUSH-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148957 SCANS=19233 51.022964 0.109 52.270615 0.065 53.038643 0.051 54.04644 0.242 56.049488 0.053 59.521156 0.05 63.02293 0.981 63.2747 0.098 63.277695 0.265 64.01825 0.054 64.030754 0.467 65.025986 0.05 65.038582 2.55 66.046425 0.042 67.041641 0.337 68.049484 0.088 71.049057 0.076 75.022865 0.156 76.030754 0.035 77.025963 0.033 77.038589 0.065 78.033829 0.22 79.041641 0.112 79.05426 0.095 80.049461 0.131 81.033501 0.139 81.044678 0.152 82.028748 0.036 82.041328 0.052 90.033829 1.072 90.046432 0.046 91.041641 1.007 91.054245 0.195 92.025658 1.375 92.036896 1.531 92.049461 1.601 93.033485 0.078 93.044724 1.038 93.057312 0.182 95.049126 0.295 96.044373 0.194 100.075653 0.137 101.038521 0.067 102.033806 0.05 102.046364 0.153 103.02906 0.036 103.041626 0.105 103.054222 0.053 104.036942 0.068 104.049477 0.17 105.044739 0.188 105.057365 0.034 106.028793 0.042 106.065155 0.074 108.044395 0.298 109.064987 0.046 110.036232 0.193 110.060059 0.185 111.044044 0.057 113.038612 0.047 114.03392 0.048 114.046432 0.144 115.041771 0.057 115.054253 0.23 116.036819 0.082 116.049522 0.09 116.062111 0.123 117.044754 0.115 117.057335 0.153 117.101974 0.106 118.028732 0.212 118.040001 0.116 118.052567 0.453 119.03656 0.203 119.048203 0.244 119.060318 0.06 120.044411 0.136 120.055656 0.073 121.03978 0.036 124.039284 0.054 124.075768 0.056 125.038551 0.04 125.05983 0.078 127.041595 0.115 128.049469 1.062 128.062119 0.051 129.044724 0.265 129.057281 0.537 130.039948 0.056 130.052582 0.06 130.065155 0.25 131.06044 0.126 132.044479 0.114 132.056961 0.17 133.052231 0.103 133.063522 0.101 133.076172 0.046 134.034943 0.082 134.06012 0.082 135.055313 0.132 136.039429 0.037 136.07576 0.22 138.033813 0.096 139.041672 0.06 140.049515 3.07 141.044769 0.075 141.057358 1.74 142.052612 0.238 142.065247 0.059 143.060425 0.151 144.044281 0.033 144.055771 0.06 145.039688 0.646 145.052246 0.041 145.064865 0.076 146.034927 0.038 146.047546 0.088 146.060059 0.296 147.055374 0.094 147.067719 0.044 148.075745 0.076 149.070969 0.145 149.70433 0.049 149.710556 0.058 149.71312 0.09 149.715698 0.147 149.718658 0.092 149.727234 0.051 152.049484 0.284 153.044739 0.083 153.057449 0.063 154.040009 0.036 154.052567 0.123 154.06517 0.422 155.060364 8.221 155.067703 0.049 155.072998 0.328 156.044388 0.14 156.055679 0.128 156.068222 2.235 157.052246 0.246 157.063553 0.146 157.076111 0.76 158.047516 0.078 158.059998 0.06 158.071396 0.073 159.055359 0.113 159.067947 0.213 161.07106 1.435 163.050323 0.246 165.044861 0.536 166.052689 0.427 166.065323 0.041 167.04808 0.089 167.060516 0.868 167.073166 0.067 168.044495 0.177 168.055801 0.109 168.068375 7.286 168.076767 0.047 168.084778 0.068 169.052399 0.794 169.063599 0.057 169.076294 0.309 170.060165 0.536 170.071426 0.298 171.05542 0.178 171.066711 0.169 172.075928 0.055 173.071152 0.113 173.083908 0.042 173.521423 0.038 173.524475 0.107 173.526108 0.088 173.527115 0.088 173.531769 0.071 177.065933 0.046 178.052826 0.263 179.060562 0.806 180.055786 0.171 180.068466 0.133 181.063614 1.22 181.076202 0.137 182.060013 0.143 182.066635 0.043 182.071472 5.625 182.084015 0.081 183.055511 0.384 183.066971 0.096 183.079315 7.362 184.063309 2.823 184.075577 0.166 184.087112 0.245 185.058624 0.044 185.071106 2.308 186.055084 0.099 186.066376 0.052 186.078979 0.136 191.048004 0.049 192.055771 0.229 193.063629 0.247 194.047867 0.246 194.071472 0.846 195.055527 3.063 195.066681 1.342 195.079208 0.118 196.063339 6.34 196.074387 0.091 196.087219 0.071 197.071091 0.589 197.082687 0.086 198.06601 0.043 198.078964 0.072 198.102585 0.042 199.086884 0.429 200.058273 0.064 200.07106 0.052 200.082367 0.035 201.066116 0.055 207.066772 0.072 208.074615 0.751 209.059006 0.079 209.067337 0.075 209.070786 0.203 209.0728 0.292 209.077469 0.093 209.082413 33.507 209.091705 0.131 209.093948 0.162 209.097458 0.055 209.100784 0.053 209.107574 0.034 210.054764 0.042 210.066467 4.764 210.078934 0.205 210.090225 10.288 210.099625 0.048 210.101898 0.07 211.062347 0.111 211.064697 0.053 211.074219 13.015 211.086441 0.437 212.082092 0.431 213.066086 0.184 213.089951 0.106 219.066818 0.081 220.074799 0.071 221.058655 0.044 221.082565 3.461 222.066513 0.116 222.090363 0.683 223.061905 0.268 223.098282 0.129 224.082352 0.092 225.090042 0.1 225.114014 0.121 226.097855 0.752 227.082092 0.215 228.053299 0.043 229.097504 0.055 236.069565 0.05 236.082199 0.092 237.063278 0.064 237.077469 7.338 237.089645 0.084 237.091354 0.045 238.064209 0.195 238.066788 0.068 238.070709 0.165 238.08519 24.857 238.096329 0.09 238.099411 0.144 238.103561 0.063 251.093307 0.23 252.100983 0.162 253.046234 0.35 253.061661 0.034 253.070999 0.046 253.079453 0.089 253.084076 0.126 253.088318 0.231 253.093079 0.788 253.096069 0.658 253.108536 100.0 253.121246 0.117 253.124298 0.572 253.128571 0.239 253.132904 0.092 253.141693 0.038 253.150467 0.036 253.171371 0.39 254.112122 0.078 369.203125 3.162 END IONS BEGIN IONS TITLE=CCMSLIB00010148958 PEPMASS=369.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-690514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 INCHIAUX=CSGQVNMSRKWUSH-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148958 SCANS=19234 63.2747 0.163 63.27879 0.233 81.044495 0.198 100.075661 0.139 105.044548 0.153 117.101822 0.176 136.075638 0.224 146.059738 0.153 148.075638 0.124 149.070755 0.129 156.068954 0.107 161.07103 1.239 167.06041 0.122 168.068451 2.494 168.084778 0.113 169.052277 0.244 170.059708 0.115 173.071213 0.125 173.526184 0.147 173.528366 0.147 173.531769 0.118 179.059937 0.175 180.068512 0.122 182.071793 0.241 183.079391 2.97 184.0634 0.838 185.071106 0.162 194.04892 0.107 194.071655 0.414 195.05574 0.351 196.063416 6.54 197.070633 0.106 199.086884 0.447 208.074661 0.116 209.082611 10.379 210.067413 1.153 210.090393 10.782 211.074493 9.794 212.082291 0.305 221.082825 3.173 222.090424 0.803 223.062531 0.247 223.098434 0.133 225.089996 0.14 225.114334 0.13 226.097885 0.646 227.082565 0.247 237.077835 4.208 238.064209 0.324 238.085556 22.622 251.093475 0.298 252.101562 0.134 253.046234 0.582 253.108566 100.0 253.171371 0.647 369.203125 5.253 END IONS BEGIN IONS TITLE=CCMSLIB00010148959 PEPMASS=369.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-690514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 INCHIAUX=CSGQVNMSRKWUSH-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148959 SCANS=19235 81.044495 0.661 100.075661 0.464 105.044548 0.509 136.075638 0.748 146.059738 0.509 148.075638 0.415 149.070755 0.429 156.068954 0.356 161.07103 4.13 167.06041 0.408 168.068451 8.314 168.084778 0.377 169.052277 0.815 170.059708 0.382 173.071213 0.418 173.531769 0.395 179.059937 0.583 180.068512 0.407 182.071793 0.804 183.079391 9.903 184.0634 2.792 185.071106 0.539 194.04892 0.356 194.071655 1.379 195.05574 1.171 196.063431 21.806999 197.070633 0.352 199.086884 1.492 208.074661 0.388 209.082611 34.605999 210.067413 3.844 210.090408 35.949001 211.074478 32.654999 212.082291 1.017 221.082855 10.581 222.090424 2.678 223.062531 0.822 223.098434 0.443 225.089996 0.467 225.114334 0.434 226.097885 2.153 227.082565 0.824 237.077835 14.031 238.064209 1.079 238.085571 75.424004 251.093475 0.993 252.101562 0.445 253.048172 0.708 253.109055 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148960 PEPMASS=369.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-690514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 INCHIAUX=CSGQVNMSRKWUSH-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148960 SCANS=19236 63.274536 0.163 63.27879 0.233 117.101822 0.176 173.528366 0.147 196.062943 0.124 210.089371 0.123 211.075165 0.139 221.082336 0.221 238.08522 1.045 253.045807 0.582 253.108505 100.0 253.171463 0.647 369.204102 0.933 END IONS BEGIN IONS TITLE=CCMSLIB00010148961 PEPMASS=369.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=BMS-690514 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 INCHIAUX=CSGQVNMSRKWUSH-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148961 SCANS=19237 63.274887 0.247 173.526184 0.249 253.045731 0.523 253.108429 100.0 253.171219 0.672 369.202942 8.918 END IONS BEGIN IONS TITLE=CCMSLIB00010148962 PEPMASS=429.147 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=MCE-DRUG NAME=TAK-063 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148962 SCANS=19238 42.033894 0.518 42.517914 0.244 47.015587 0.228 47.681477 0.486 47.684105 0.774 50.015141 0.447 51.022964 10.497 52.018188 0.591 53.038589 2.745 57.013527 1.781 62.015102 0.609 63.022911 2.938 64.01815 0.769 65.038551 2.084 67.029053 0.254 68.005638 0.506 69.044678 0.442 74.015045 0.251 75.022896 1.008 76.018127 0.316 77.038521 7.886 81.013458 1.153 81.033447 0.309 82.021294 0.491 83.029114 1.037 84.036934 0.743 87.022881 1.507 88.01812 3.238 88.030739 0.681 89.038536 3.102 90.033768 0.884 90.046371 0.338 91.041618 0.707 91.054153 1.683 92.025627 0.302 92.049416 1.829 93.057426 0.699 94.021286 2.775 95.029152 0.235 95.049072 30.988001 95.052612 0.316 97.04483 0.383 98.015068 0.301 100.01812 1.442 101.025978 1.378 102.033791 0.81 103.041626 0.242 104.049362 1.894 105.044693 4.452 106.028633 0.236 107.029121 8.801 107.031357 0.262 108.024406 0.71 108.036942 5.295 109.032173 1.324 109.044815 0.22 110.040054 0.546 111.055176 0.59 112.031868 0.535 113.038826 3.113 114.031487 0.259 114.033798 12.572 115.029015 0.426 115.041573 1.053 115.054123 1.729 116.049438 5.732 117.044701 0.613 117.057289 1.14 118.028709 1.124 118.052505 0.492 118.065041 2.063 119.036537 0.475 120.024368 2.1 120.044334 1.074 121.032196 6.23 122.023628 0.684 122.040009 0.78 123.03524 1.447 123.047882 0.232 124.018089 0.358 126.034927 0.37 127.028923 0.228 128.049286 0.62 129.044785 0.717 130.039917 1.02 130.065186 0.95 132.024414 0.231 132.044373 1.54 133.032181 0.494 133.044815 1.985 134.040039 5.177 134.05249 0.244 134.060028 0.837 135.035339 0.295 135.047852 9.494 135.055298 0.415 136.043121 2.276 136.055618 0.44 138.034943 1.103 138.058807 0.308 140.036911 0.354 140.049469 6.911 141.044693 7.772 142.039932 0.434 142.052521 1.751 142.06514 0.516 143.060349 9.038 143.072647 0.481 144.044312 0.283 144.055603 4.326 144.068237 2.073 146.040085 0.234 147.035294 2.782 147.047943 0.259 148.030533 3.123 148.055725 0.485 149.027084 2.25 149.051025 0.636 149.705933 0.229 149.708755 0.314 149.713257 0.432 149.715698 0.795 149.718262 0.574 149.721786 0.253 149.728073 0.224 149.731628 0.224 150.034958 0.667 152.050598 1.509 153.022003 0.946 153.044785 0.78 154.039871 0.397 155.060287 4.522 156.068054 1.152 157.076019 1.123 159.055313 6.638 160.043198 1.445 160.050613 0.984 160.055725 0.826 161.050995 16.945 161.063461 0.871 161.071014 0.295 162.034943 0.552 162.04628 0.615 162.058792 47.592999 163.042862 0.388 163.054108 0.924 163.066727 0.699 164.050354 0.76 165.044922 0.381 167.047928 1.386 168.055786 3.317 169.050964 1.225 169.063507 2.58 169.076004 0.539 170.047668 0.369 170.052612 0.458 170.060226 0.61 170.062622 0.653 170.07132 100.0 170.079865 0.672 170.083603 0.869 171.03537 0.817 171.055283 1.025 171.079346 0.802 172.055817 0.328 173.051102 1.399 173.519012 0.684 173.523712 0.819 173.526382 0.391 173.529251 0.519 174.046371 0.517 174.058792 1.705 175.066864 0.945 176.061981 2.255 177.045959 0.404 177.069717 0.603 179.061646 0.48 180.055557 0.323 181.017044 0.249 182.071564 2.183 183.05571 0.69 184.087097 0.997 186.066208 3.665 187.054291 0.551 187.066727 0.886 187.086746 2.031 188.038208 0.47 188.051437 0.786 188.053833 0.385 188.061951 82.268997 188.069839 0.363 188.071808 0.574 189.046158 3.122 189.05928 0.304 189.069763 26.551001 190.041092 0.758 190.053802 7.168 190.077286 1.3 194.048676 1.228 197.050858 0.229 198.046402 0.285 199.073517 0.579 200.061752 1.089 201.06955 1.771 202.077744 0.63 210.066437 0.908 212.061829 0.56 214.077148 0.569 216.056992 5.53 217.064758 33.074001 217.077225 0.376 218.048813 0.344 228.080597 0.585 229.064835 0.624 230.072723 2.123 231.08075 0.934 239.07074 0.489 244.052841 0.612 245.059601 1.182 258.067749 2.224 271.099213 0.489 281.084564 0.745 295.099121 0.962 299.094116 1.678 309.078796 1.946 311.092926 0.491 322.074158 1.387 326.104004 0.84 397.120056 0.512 429.147308 38.688999 END IONS BEGIN IONS TITLE=CCMSLIB00010148963 PEPMASS=429.147 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=MCE-DRUG NAME=TAK-063 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148963 SCANS=19239 47.681477 0.871 47.684105 1.388 77.038475 2.994 91.0541 0.848 93.057426 1.254 95.048958 5.027 104.049278 3.044 105.044754 0.928 111.055176 1.059 115.054039 1.677 116.049515 1.894 117.05735 1.898 118.064995 2.119 122.023628 1.228 128.04924 1.113 129.044861 1.039 130.065186 1.704 134.040253 1.017 135.047852 2.629 140.049911 0.873 142.052231 1.18 143.060333 8.081 143.072647 0.863 144.055893 0.966 144.068237 3.72 148.055725 0.87 149.027039 2.628 149.051025 1.141 150.034958 1.196 155.060287 8.112 156.068054 2.067 157.076019 2.014 160.055603 0.859 161.050842 5.579 162.058762 54.497002 164.050598 1.363 168.056061 1.15 169.063416 2.416 170.071304 100.0 170.084015 1.559 171.079361 1.439 173.051041 1.679 173.519012 1.227 173.524734 1.043 173.529251 0.93 174.058731 3.058 175.066864 1.695 176.061981 4.045 177.069717 1.083 182.071564 3.916 183.05571 1.237 184.087097 1.788 186.065506 2.846 187.086823 1.977 188.062012 57.330002 189.047073 2.934 189.069778 38.800999 190.053848 12.86 190.076706 1.583 194.048706 1.795 199.073517 1.039 200.061752 1.953 201.06955 3.178 202.077744 1.13 210.066437 1.63 212.061829 1.005 214.077148 1.021 216.057037 6.113 217.064804 36.266998 228.080597 1.05 229.064835 1.119 230.072723 3.808 231.08075 1.676 239.07074 0.878 244.052841 1.098 245.059601 2.121 258.067749 3.99 271.099213 0.877 281.084564 1.337 295.099121 1.726 299.094116 3.01 309.078796 3.491 311.092926 0.88 322.074158 2.488 326.104004 1.506 397.120056 0.918 429.147308 69.411003 END IONS BEGIN IONS TITLE=CCMSLIB00010148964 PEPMASS=429.147 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=MCE-DRUG NAME=TAK-063 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148964 SCANS=19240 77.038475 2.994 91.0541 0.848 93.057426 1.254 95.048958 5.027 104.049278 3.044 105.044754 0.928 111.055176 1.059 115.054039 1.677 116.049515 1.894 117.05735 1.898 118.064995 2.119 122.023628 1.228 128.04924 1.113 129.044861 1.039 130.065186 1.704 134.040253 1.017 135.047852 2.629 140.049911 0.873 142.052231 1.18 143.060333 8.081 143.072647 0.863 144.055893 0.966 144.068237 3.72 148.055725 0.87 149.027039 2.628 149.051025 1.141 150.034958 1.196 155.060287 8.112 156.068054 2.067 157.076019 2.014 160.055603 0.859 161.050842 5.579 162.058762 54.497002 164.050598 1.363 168.056061 1.15 169.063416 2.416 170.071304 100.0 170.084015 1.559 171.079361 1.439 173.051041 1.679 173.519012 1.227 173.524734 1.043 174.058731 3.058 175.066864 1.695 176.061981 4.045 177.069717 1.083 182.071564 3.916 183.05571 1.237 184.087097 1.788 186.065506 2.846 187.086823 1.977 188.062012 57.330002 189.047073 2.934 189.069778 38.800999 190.053848 12.86 190.076706 1.583 194.048706 1.795 199.073517 1.039 200.061752 1.953 201.06955 3.178 202.077744 1.13 210.066437 1.63 212.061829 1.005 214.077148 1.021 216.057037 6.113 217.064819 36.266998 228.080597 1.05 229.064835 1.119 230.072723 3.808 231.08075 1.676 239.07074 0.878 244.052841 1.098 245.059601 2.121 258.067749 3.99 271.099213 0.877 281.084564 1.337 295.099121 1.726 299.094116 3.01 309.078796 3.491 311.092926 0.88 322.074158 2.488 326.104004 1.506 397.120056 0.918 END IONS BEGIN IONS TITLE=CCMSLIB00010148965 PEPMASS=429.147 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=MCE-DRUG NAME=TAK-063 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148965 SCANS=19241 47.681477 1.255 47.684105 2.0 173.529251 1.34 217.064423 1.621 429.147308 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148966 PEPMASS=429.147 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=MCE-DRUG NAME=TAK-063 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148966 SCANS=19242 77.038612 2.061 91.0541 0.848 93.057434 1.254 95.049088 5.027 104.049416 3.044 105.044754 0.928 111.055176 1.059 115.054138 1.677 116.049568 1.894 117.057434 1.898 118.065094 1.905 122.023735 1.221 128.049469 1.113 129.044861 1.039 130.065292 1.704 134.040253 1.017 135.047989 2.629 142.052643 1.18 143.06041 7.529 143.072647 0.863 144.055893 0.966 144.068329 3.72 148.055725 0.87 149.027161 2.628 149.050903 1.141 150.034943 1.196 155.060394 8.112 156.068283 2.067 157.076065 2.014 161.050934 5.235 162.058853 54.497002 164.050323 1.139 168.056061 1.15 169.063446 2.416 170.071396 100.0 171.079086 1.439 173.050995 1.663 173.524734 1.043 174.058731 3.058 175.066574 1.695 176.062225 4.045 177.070206 0.843 182.071686 3.916 183.05571 1.237 184.087311 1.788 186.065811 2.846 187.086929 1.928 188.062073 57.330002 189.047272 2.929 189.069839 38.800999 190.053879 12.86 190.07695 1.583 194.048813 1.795 199.072845 0.91 200.06192 1.953 201.069717 3.178 202.077744 1.13 210.066635 1.348 212.061829 1.005 214.077148 1.021 216.056992 5.665 217.064835 35.754002 229.064224 1.119 230.072739 3.732 231.080765 1.08 244.052841 1.098 245.059601 2.121 258.067688 3.367 295.098236 1.261 299.094086 3.01 309.078583 2.892 322.07373 2.488 326.103699 1.249 397.120636 0.918 END IONS BEGIN IONS TITLE=CCMSLIB00010148967 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148967 SCANS=19243 41.026043 0.117 51.022949 0.657 52.018185 0.199 53.038578 0.102 55.017845 0.247 60.520779 0.157 60.524609 0.218 61.010422 0.155 62.01825 0.273 63.022896 0.376 65.038551 0.438 68.036804 0.396 69.044746 0.125 72.080421 0.227 75.022896 0.064 77.038498 0.796 78.046356 0.176 79.054092 0.291 80.013031 0.333 81.044624 0.221 84.959549 0.123 89.038506 2.244 90.033783 0.177 90.046349 0.566 91.041649 0.07 91.054176 0.103 92.0494 0.16 93.044579 0.061 93.05735 0.062 95.049026 0.962 100.018097 0.061 102.04641 0.08 103.041573 0.107 103.054161 0.312 104.049385 0.228 104.05748 0.107 105.033569 0.064 105.044678 0.224 105.069695 0.782 107.049011 4.567 108.052246 0.112 110.059975 0.488 113.038506 0.081 114.033821 0.073 115.04155 0.103 115.054062 0.093 116.049408 2.608 117.044678 0.115 117.057236 2.84 118.04129 0.087 118.052498 0.467 118.065056 0.158 119.060303 2.879 120.044334 0.066 120.056725 0.189 126.033791 0.07 127.04158 0.898 128.049408 0.268 128.078339 0.243 129.044647 0.112 129.057312 0.117 130.065063 0.665 131.049164 0.079 131.060394 0.14 132.044342 0.195 133.064575 1.291 134.059982 1.092 135.05542 0.071 136.099213 0.228 139.031006 0.07 140.034271 0.067 140.049454 0.095 142.052505 0.821 143.060349 4.398 144.044342 0.465 144.055603 0.242 144.068146 3.048 145.052139 1.18 145.063522 0.315 145.075974 0.201 146.060043 0.144 148.075684 0.057 149.698624 0.072 149.702118 0.06 149.711365 0.163 149.713867 0.144 149.715958 0.282 149.718643 0.094 149.724106 0.141 149.72789 0.077 153.044662 0.369 154.039978 0.075 154.052444 0.576 155.036484 0.079 155.060333 0.606 156.068115 0.375 157.076065 0.561 158.060028 3.135 158.071045 0.079 158.075027 0.137 159.055344 0.751 160.039322 0.903 160.075714 0.492 161.070953 0.766 162.055038 0.071 169.050781 0.094 169.0634 0.059 170.060135 0.7 170.07135 7.196 171.050964 0.07 171.055328 6.386 171.079163 21.016001 171.11348 0.131 172.063202 2.89 173.521439 0.059 173.523743 0.264 173.525864 0.076 173.528015 0.142 179.953979 0.212 180.055695 0.955 181.063553 1.013 181.099197 1.995 181.600601 0.394 182.047852 0.062 183.055603 0.427 183.079269 0.83 184.063187 0.166 185.07106 6.959 187.086761 0.368 188.071075 0.234 197.058472 0.06 197.07106 0.635 197.09227 0.193 198.066254 3.87 199.050308 3.585 199.053879 0.735 199.074097 26.104 199.082611 0.117 199.085114 0.177 199.117172 0.165 200.058167 1.291 208.050705 0.138 209.058807 0.535 210.066544 1.13 214.097595 8.187 214.103882 0.067 215.082138 0.193 224.082321 0.839 226.056335 0.109 226.061417 10.071 227.069153 7.139 242.034409 0.652 242.046173 0.573 242.092484 100.0 242.139236 0.431 242.150681 0.727 242.167557 0.233 242.183929 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010148968 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148968 SCANS=19244 60.520779 0.157 60.524609 0.218 61.010422 0.155 62.0182 0.273 68.036682 0.383 69.044746 0.125 72.080421 0.227 79.053917 0.177 81.044525 0.199 84.959549 0.123 95.04879 0.292 105.069496 0.401 107.048843 1.834 108.052132 0.112 117.057289 0.341 118.052498 0.325 119.060234 1.856 120.056725 0.189 128.078339 0.243 130.065079 0.178 133.064438 1.291 136.099213 0.228 143.060471 0.528 144.068115 3.048 145.052017 0.71 145.063904 0.315 154.052322 0.576 155.06041 0.561 156.0681 0.375 157.076096 0.561 158.060043 3.135 158.075027 0.137 159.055466 0.751 160.039352 0.903 160.075714 0.492 161.07132 0.132 170.071442 7.172 171.053375 0.439 171.079208 21.016001 171.11348 0.131 172.063248 2.89 173.528534 0.142 179.953979 0.212 181.063629 1.013 181.099197 1.995 181.600601 0.394 183.055603 0.427 183.079376 0.83 184.063034 0.129 185.071091 6.959 187.086807 0.368 188.071075 0.234 197.071167 0.468 197.092285 0.193 198.066437 1.742 199.053879 0.735 199.074234 26.104 199.117172 0.165 200.058273 1.291 209.058884 0.535 210.066589 1.13 214.097687 1.119 215.082382 0.193 224.082489 0.839 226.061584 10.071 227.069366 7.139 242.034409 0.652 242.046173 0.573 242.092484 100.0 242.139236 0.431 242.150681 0.727 242.167557 0.233 242.183929 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010148969 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148969 SCANS=19245 61.010422 0.593 62.018257 0.815 68.036682 1.469 69.044746 0.48 72.08062 0.729 79.053917 0.677 81.044525 0.763 95.04879 1.119 105.069572 1.535 107.048859 6.292 108.052132 0.43 117.057289 1.307 118.052498 1.245 119.060234 7.109 130.065079 0.683 133.064423 2.17 136.099365 0.548 143.060471 2.021 144.068115 11.676 145.052017 2.721 145.063904 1.208 154.052322 2.205 155.06041 2.149 156.0681 1.437 157.076096 2.15 158.060043 12.009 158.075027 0.523 159.055466 2.876 160.039352 3.461 160.075714 1.883 161.07132 0.505 170.071442 27.475 171.053375 1.682 171.079208 80.511002 171.11348 0.503 172.063248 11.071 173.529053 0.545 181.063629 3.882 183.055603 1.637 183.079376 3.181 184.063034 0.494 185.071106 26.66 187.086807 1.412 188.071075 0.895 197.071167 1.795 198.066437 6.674 199.053879 2.815 199.074249 100.0 199.117172 0.63 200.058273 4.946 209.058884 2.048 210.066589 4.33 214.097809 2.44 215.082382 0.738 224.082504 3.214 226.0616 38.578999 227.069504 27.348 242.092834 3.002 END IONS BEGIN IONS TITLE=CCMSLIB00010148970 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148970 SCANS=19246 60.520779 0.157 60.524727 0.218 179.954208 0.132 197.092529 0.147 199.074097 0.272 214.097641 0.503 227.069489 0.948 242.034256 0.652 242.046097 0.573 242.092422 100.0 242.13887 0.431 242.150513 0.727 242.167526 0.233 242.183929 0.132 END IONS BEGIN IONS TITLE=CCMSLIB00010148971 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148971 SCANS=19247 60.524467 0.253 72.080261 0.317 107.048988 1.553 128.078339 0.34 133.064743 0.53 173.528 0.194 179.953842 0.297 181.099197 2.794 181.600601 0.552 197.092087 0.27 199.074005 0.583 214.097702 1.567 227.06929 3.806 242.034592 0.713 242.046265 0.662 242.09256 100.0 242.13974 0.428 242.15094 0.685 242.167603 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148972 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148972 SCANS=19248 62.018154 14.539 84.959549 6.528 105.069366 12.909 107.048744 97.703003 120.056725 10.065 133.064362 68.792 136.099121 12.12 171.079147 23.202 185.070862 15.886 199.073944 83.392998 214.097488 17.972 224.082413 6.911 226.061218 28.327999 227.068939 100.0 242.092346 45.726002 END IONS BEGIN IONS TITLE=CCMSLIB00010148973 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148973 SCANS=19249 62.018314 0.637 68.036682 1.469 69.044746 0.48 72.08062 0.729 81.044525 0.763 117.057289 1.307 118.052498 1.245 119.060257 7.109 130.065079 0.683 143.060471 2.021 144.068146 11.676 145.052017 2.721 145.063904 1.208 154.052322 2.205 155.06041 2.149 156.0681 1.437 157.076096 2.15 158.060043 12.009 158.075027 0.523 159.055466 2.876 160.039352 3.461 160.075714 1.883 161.07132 0.505 170.071472 27.475 171.053375 1.682 171.079208 80.511002 171.11348 0.503 172.063263 11.071 173.529053 0.545 181.063629 3.882 183.055603 1.637 183.079376 3.181 184.063034 0.494 185.071121 26.66 187.086807 1.412 188.071075 0.895 197.071167 1.795 198.066452 6.674 199.053879 2.815 199.074265 100.0 199.117172 0.63 200.058273 4.946 209.058884 2.048 210.066589 4.33 214.097809 2.44 215.082382 0.738 224.082504 3.214 226.061615 38.578999 227.069534 27.348 242.092834 3.002 END IONS BEGIN IONS TITLE=CCMSLIB00010148974 PEPMASS=242.092 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=MCE-DRUG NAME=SU9516 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1 INCHI=InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- INCHIAUX=QNUKRWAIZMBVCU-WCIBSUBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148974 SCANS=19250 60.524467 0.253 72.080261 0.317 173.528 0.194 197.092087 0.27 199.074005 0.583 214.097702 1.567 227.069275 3.806 242.034592 0.713 242.046265 0.662 242.092575 100.0 242.138855 0.365 242.15094 0.685 242.167603 0.265 END IONS BEGIN IONS TITLE=CCMSLIB00010148975 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148975 SCANS=19251 40.018242 0.107 40.030819 0.044 41.002254 0.042 41.038643 1.835 42.010105 0.041 42.033806 0.104 43.017925 0.087 44.013138 0.11 45.033535 5.865 45.035759 0.145 50.015141 0.076 51.022964 1.862 52.018204 0.097 52.030792 0.099 52.527668 0.027 53.002186 0.121 53.013451 0.083 53.038597 15.507 53.040955 0.051 53.99765 0.029 54.010033 0.04 54.033852 0.364 55.017834 3.062 55.020847 0.107 55.054337 0.037 56.032135 0.155 57.02824 0.03 57.030453 0.048 57.033482 31.371 57.036484 0.507 57.039986 0.148 59.045364 0.124 59.049137 20.247999 59.052429 0.382 59.055965 0.134 61.028381 0.068 62.018253 0.093 63.022919 0.386 63.026131 0.139 64.018166 0.09 65.036446 0.042 65.038551 19.176001 65.041336 0.108 66.033806 0.05 66.046364 4.779 66.049019 0.026 66.533073 0.235 66.536926 0.201 67.017792 0.033 67.041634 0.051 67.054207 1.219 68.013077 2.462 68.049423 0.025 69.033432 0.024 70.065315 0.029 73.064774 0.404 74.015038 0.031 75.038589 0.111 75.04158 0.048 75.044014 25.141001 75.04657 0.282 75.048927 0.431 75.051308 0.407 75.053841 0.149 75.056641 0.084 76.030693 0.03 77.038551 2.188 78.033798 0.045 79.017799 0.073 79.041611 0.076 79.054176 0.421 80.049454 7.981 80.051636 0.099 81.0242 0.031 81.02787 0.042 81.033455 36.601002 81.035675 0.532 81.037903 0.088 81.040359 0.042 85.064819 0.976 89.038506 0.095 90.033844 0.086 90.046364 0.043 91.05423 1.274 92.049438 0.752 93.033508 1.048 93.057304 0.18 93.069794 0.122 94.034302 0.031 94.037209 0.047 94.04129 23.396 94.044258 0.245 94.04718 0.065 94.065056 1.711 95.049118 6.314 95.052223 0.068 96.044403 0.082 102.046333 0.136 102.091454 0.024 103.054199 0.895 103.056519 0.023 103.061157 0.025 103.063515 0.023 103.067116 0.08 103.071327 0.184 103.075371 31.976 103.079414 0.338 103.082542 0.282 103.087418 0.255 103.09124 0.18 103.096207 0.086 104.049446 0.391 105.033447 0.023 105.044724 0.329 105.057526 0.029 105.06974 0.259 106.065079 0.53 107.036552 0.073 107.049149 0.741 108.027321 0.077 108.031342 0.048 108.033905 0.044 108.036926 0.097 108.039993 0.218 108.044342 54.348 108.047485 0.567 108.049942 0.153 108.052002 0.416 108.057289 0.692 108.061302 0.368 108.066689 0.173 108.080917 0.051 109.052307 0.043 109.064911 0.038 110.05999 0.132 111.044052 2.675 115.054199 0.144 116.049599 0.072 117.057358 0.462 118.065102 1.127 119.04911 0.135 119.072815 0.099 120.04438 2.061 120.080788 1.243 121.039642 1.001 121.052406 0.09 121.064781 0.152 122.036942 0.024 122.043991 0.026 122.047493 0.033 122.050827 0.054 122.054794 0.361 122.059982 67.100998 122.062988 1.014 122.065582 0.597 122.068954 0.356 122.072937 0.025 122.076004 0.293 122.080124 0.182 122.086441 0.073 128.049423 0.094 128.06221 0.034 129.069962 0.051 130.065308 0.126 131.049088 0.059 131.073181 0.096 132.056824 0.074 132.08078 0.277 133.052475 0.042 133.06488 0.032 134.023727 0.034 134.060043 2.149 134.072495 0.098 135.067947 0.331 135.080505 0.055 136.03923 0.092 136.075745 0.997 146.06012 0.987 146.09642 0.153 147.068008 0.12 148.039536 0.258 148.075836 1.522 149.713333 0.071 149.715515 0.125 149.718536 0.025 150.0914 0.336 158.060364 0.031 160.07579 0.764 162.055191 1.666 162.091553 0.184 163.06311 0.351 164.07077 1.277 171.915497 0.109 172.076172 0.063 173.520432 0.059 173.52356 0.068 173.525894 0.062 174.055267 2.185 174.06665 0.199 174.091736 1.014 176.070984 3.408 176.07547 0.027 176.1073 0.034 178.086319 0.06 180.102036 0.063 184.076035 0.096 189.926285 0.22 190.086655 0.399 192.101944 0.145 202.086624 3.804 204.102234 1.143 210.066513 0.072 210.100983 0.108 210.103592 0.109 210.112854 14.291 210.128098 0.038 218.118423 0.091 219.089798 0.03 220.097382 0.056 224.100418 0.044 224.104675 0.04 224.107513 0.078 224.111923 0.101 224.11525 0.431 224.118195 0.135 224.128433 60.342999 224.138519 0.306 224.141296 0.282 224.14534 0.165 224.148102 0.061 224.152649 0.042 224.159683 0.029 236.128952 0.091 238.107895 1.19 238.144135 0.152 249.930054 0.169 266.032867 0.069 266.06015 0.023 266.071136 0.556 266.074066 0.026 266.086517 0.481 266.097778 0.072 266.103485 0.048 266.107422 0.044 266.112671 0.103 266.117279 0.151 266.12204 0.693 266.126099 0.598 266.132782 1.185 266.139008 100.0 266.152557 0.187 266.155823 0.38 266.160919 0.236 266.165619 0.113 266.16983 0.074 266.175079 0.034 266.184814 0.024 266.192108 0.507 266.199585 0.038 266.206604 0.676 266.213776 0.025 266.226044 0.262 266.244049 0.163 266.263519 0.076 267.14267 0.067 328.158081 9.723 328.248932 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010148976 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148976 SCANS=19252 41.038548 1.052 42.033691 0.104 43.017887 0.087 45.033405 3.321 45.035759 0.145 53.002075 0.121 53.038544 0.092 55.017738 3.062 55.020847 0.107 57.033329 16.584999 57.036674 0.507 57.039986 0.148 59.045185 0.124 59.049034 14.478 59.052612 0.382 59.055965 0.134 62.018253 0.093 63.026131 0.139 65.038452 0.102 66.53231 0.235 66.536926 0.201 68.013008 0.079 73.064697 0.404 75.038223 0.111 75.043861 16.908001 75.048836 0.431 75.051308 0.407 75.053841 0.149 75.056641 0.084 79.053902 0.196 80.049202 0.408 81.033211 1.334 85.064774 0.976 91.053955 0.417 92.049164 0.177 93.069565 0.085 94.041039 0.845 94.064903 0.517 95.048859 0.594 103.054062 0.244 103.066246 0.08 103.075302 23.209 103.082886 0.282 103.087303 0.255 103.09124 0.18 103.096207 0.086 104.049194 0.123 105.069542 0.259 106.06488 0.513 107.048866 0.41 108.027321 0.077 108.044197 41.327 108.052223 0.416 108.057503 0.692 108.061302 0.368 108.066689 0.173 108.081421 0.051 110.059784 0.097 111.043701 0.081 117.057167 0.169 118.064934 1.071 119.048882 0.09 119.072395 0.075 120.044327 0.483 120.080658 1.243 121.064682 0.152 122.05986 21.239 122.069267 0.356 122.075874 0.293 122.080124 0.182 122.086441 0.073 128.049057 0.055 130.065247 0.126 131.04892 0.059 131.073242 0.096 132.056595 0.074 132.080719 0.277 134.059937 2.149 134.072266 0.065 135.06781 0.27 136.038956 0.092 136.075592 0.881 146.060013 0.987 146.096359 0.153 147.067993 0.12 148.03952 0.248 148.075806 1.522 149.713333 0.071 150.091293 0.201 160.075836 0.567 162.055191 1.666 162.091629 0.119 163.06311 0.346 163.064835 0.139 164.07077 1.277 171.915497 0.109 172.076355 0.063 173.520432 0.059 173.523361 0.068 174.055237 1.666 174.066696 0.199 174.091766 1.014 176.071014 3.408 178.086136 0.055 184.075989 0.096 189.926285 0.22 190.086685 0.399 202.086624 3.804 204.102234 1.143 210.066513 0.072 210.112869 10.046 218.118423 0.091 220.097595 0.056 224.128677 13.417 236.129272 0.077 238.10788 0.887 238.144012 0.111 249.930054 0.169 266.032867 0.069 266.071136 0.556 266.086639 0.481 266.139008 100.0 266.192108 0.507 266.206604 0.676 266.226044 0.262 266.244049 0.163 266.263519 0.076 267.142426 0.067 328.158081 9.723 328.248932 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010148977 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148977 SCANS=19253 41.038471 2.546 42.033691 0.252 43.017773 0.21 45.033356 8.035 45.035759 0.35 53.002075 0.292 53.038544 0.224 55.017643 7.408 55.020847 0.26 57.033279 40.131001 57.036674 1.226 57.039986 0.359 59.045185 0.3 59.048908 35.032001 59.052612 0.924 59.055965 0.323 62.018253 0.225 63.026131 0.336 65.038452 0.247 68.013008 0.191 73.064537 0.938 75.038223 0.268 75.043755 40.911999 75.048836 1.043 75.051308 0.986 75.053757 0.361 75.056641 0.202 79.053902 0.473 80.049202 0.988 81.033211 3.227 85.064552 1.014 91.053955 1.008 92.049164 0.428 93.069565 0.206 94.041039 2.044 94.06485 1.25 95.048859 1.438 103.054062 0.59 103.066246 0.193 103.075058 38.159 103.082886 0.682 103.087303 0.617 103.090927 0.338 103.095886 0.164 104.049194 0.298 105.069542 0.628 106.064835 1.242 107.048866 0.992 108.04409 100.0 108.052223 1.007 108.05748 1.674 108.061142 0.89 108.066689 0.418 108.081421 0.124 110.059784 0.236 111.043701 0.197 117.057167 0.408 118.064934 2.592 119.048882 0.217 119.072395 0.18 120.04425 1.169 120.080605 3.007 121.064682 0.367 122.059837 51.391998 122.069267 0.862 122.075874 0.708 122.080124 0.44 122.086441 0.177 128.049057 0.133 130.065247 0.306 131.04892 0.142 131.073242 0.232 132.056595 0.18 132.080612 0.67 134.059906 5.199 134.072266 0.156 135.06781 0.653 136.038956 0.223 136.075562 2.133 146.059937 2.388 146.096344 0.37 147.067856 0.289 148.039368 0.295 148.075592 1.925 150.091156 0.487 160.075577 0.962 162.054962 1.573 162.091003 0.203 163.062698 0.836 164.070618 2.69 171.915009 0.136 172.076553 0.149 173.523224 0.165 174.054321 0.362 174.066696 0.482 174.091675 0.568 176.070801 0.562 189.926163 0.175 190.086731 0.224 202.086304 0.13 210.11293 0.422 224.128647 6.437 238.144287 0.184 266.139465 0.298 END IONS BEGIN IONS TITLE=CCMSLIB00010148978 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148978 SCANS=19254 41.038723 0.611 43.018074 0.083 45.033619 1.097 55.017941 2.033 57.033581 4.25 59.049229 12.283 66.532341 0.218 66.536964 0.194 73.06485 0.64 75.044113 10.28 75.054077 0.087 85.064857 1.549 94.065315 0.11 103.075447 36.819 103.091484 0.286 103.096458 0.137 106.065208 0.117 108.027321 0.123 108.044495 19.945999 108.057716 0.112 108.061913 0.151 120.04454 0.255 120.080963 0.332 122.060211 1.816 132.080948 0.189 134.060257 0.279 136.076202 0.084 146.060394 0.342 146.09639 0.13 147.068222 0.114 148.039612 0.393 148.075897 2.415 150.091492 0.154 160.076019 0.9 162.055283 2.643 162.091888 0.189 163.063644 0.412 164.070892 2.026 171.915741 0.173 172.076157 0.099 173.520432 0.094 173.52356 0.099 174.055344 2.643 174.091797 1.609 176.07106 5.407 178.086136 0.087 184.07608 0.152 189.926453 0.349 190.086639 0.633 202.086731 3.503 204.10228 0.646 210.066513 0.115 210.1129 15.938 220.097595 0.089 224.128708 21.285 236.129272 0.123 238.108032 1.407 238.143814 0.176 266.071045 0.628 266.13913 100.0 266.206848 0.602 266.226379 0.3 266.24231 0.099 267.142334 0.089 328.158508 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010148979 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148979 SCANS=19255 41.038742 0.051 45.033573 0.094 55.017918 0.236 57.033577 0.534 59.049217 1.505 66.532295 0.235 66.536903 0.201 73.064743 0.068 75.044106 0.921 85.064804 0.576 103.075417 3.739 108.044525 1.544 122.060272 0.126 148.039429 0.071 148.075897 0.361 149.713333 0.071 150.0914 0.066 160.07579 0.175 162.055206 0.84 162.092072 0.053 163.064835 0.139 164.07077 0.771 173.523315 0.057 174.055191 0.604 174.091751 0.444 176.070953 1.961 184.075806 0.051 189.926041 0.108 190.086807 0.153 202.086578 3.804 204.102219 1.143 210.112793 3.181 218.118423 0.091 224.128555 3.046 238.107605 0.469 249.930054 0.169 266.032867 0.069 266.071198 0.556 266.086639 0.481 266.138916 100.0 266.192108 0.507 266.206482 0.676 266.2258 0.262 266.24472 0.163 266.263519 0.076 267.142517 0.067 328.158081 9.723 328.248932 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010148980 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148980 SCANS=19256 41.038471 2.546 42.033691 0.252 43.017773 0.21 45.033356 8.035 45.035759 0.35 45.03677 0.225 53.002075 0.292 53.038544 0.224 55.017643 7.408 55.020847 0.26 55.02232 0.216 57.033279 40.131001 57.036674 1.226 57.038292 1.007 57.039986 0.359 57.041908 0.239 59.045185 0.3 59.048908 35.032001 59.052612 0.924 59.054253 0.891 59.055965 0.323 59.057945 0.175 62.018253 0.225 63.026131 0.336 65.038452 0.247 68.013008 0.191 73.064537 0.938 75.038223 0.268 75.043755 40.911999 75.048836 1.043 75.051308 0.986 75.053757 0.361 75.056641 0.202 79.053902 0.473 80.049202 0.988 81.033211 3.227 85.064552 1.014 91.053955 1.008 92.049164 0.428 93.069565 0.206 94.041039 2.044 94.06485 1.25 95.048859 1.438 103.054062 0.59 103.066246 0.193 103.075058 38.159 103.082886 0.682 103.087303 0.617 103.090927 0.338 103.095886 0.164 104.049194 0.298 105.069542 0.628 106.064835 1.242 107.048866 0.992 108.04409 100.0 108.052223 1.007 108.05748 1.674 108.061142 0.89 108.066689 0.418 108.081421 0.124 110.059784 0.236 111.043701 0.197 117.057167 0.408 118.064934 2.592 119.048882 0.217 119.072395 0.18 120.04425 1.169 120.080605 3.007 121.064682 0.367 122.059837 51.391998 122.069267 0.862 122.075874 0.708 122.080124 0.44 122.086441 0.177 128.049057 0.133 130.065247 0.306 131.04892 0.142 131.073242 0.232 132.056595 0.18 132.080612 0.67 134.059906 5.199 134.072266 0.156 135.06781 0.653 136.038956 0.223 136.075562 2.133 146.059937 2.388 146.096344 0.37 147.067856 0.289 148.039368 0.295 148.075592 1.925 150.091156 0.487 160.075577 0.962 162.054962 1.573 162.091003 0.203 163.062698 0.836 164.070618 2.69 171.915009 0.136 172.076553 0.149 173.523911 0.165 174.054321 0.362 174.066696 0.482 174.091675 0.568 176.070801 0.562 189.926163 0.175 190.086731 0.224 202.086304 0.13 210.11293 0.422 224.128647 6.437 238.144287 0.184 266.139465 0.298 END IONS BEGIN IONS TITLE=CCMSLIB00010148981 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148981 SCANS=19257 41.038723 0.611 43.018074 0.083 45.033619 1.097 55.017941 2.033 57.033581 4.25 59.049232 12.283 66.532341 0.218 66.536964 0.194 73.06485 0.64 75.044121 10.28 75.054077 0.087 85.064857 1.549 94.065315 0.11 103.075455 36.819 103.091484 0.286 103.096458 0.137 106.065208 0.117 108.027321 0.123 108.044495 19.945999 108.057716 0.112 108.061913 0.151 120.04454 0.255 120.080963 0.332 122.060211 1.816 132.080948 0.189 134.060257 0.279 136.076202 0.084 146.060394 0.342 146.09639 0.13 147.068222 0.114 148.039612 0.393 148.075897 2.415 150.091492 0.154 160.076019 0.9 162.055283 2.643 162.091888 0.189 163.063644 0.412 164.070892 2.026 171.915741 0.173 172.076157 0.099 173.520432 0.094 174.055344 2.643 174.091797 1.609 176.07106 5.407 178.086136 0.087 184.07608 0.152 189.926407 0.349 190.086639 0.633 202.086731 3.503 204.10228 0.646 210.066513 0.115 210.1129 15.938 220.097595 0.089 224.128708 21.285 236.129272 0.123 238.108032 1.407 238.143814 0.176 266.071045 0.628 266.13913 100.0 266.206848 0.602 266.226379 0.3 266.24231 0.099 267.142334 0.089 328.158508 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010148982 PEPMASS=328.158 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=MCE-DRUG NAME=Suplatast [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 INCHI=InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 INCHIAUX=DYZJXZOQQRXDLE-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148982 SCANS=19258 41.038742 0.051 45.033573 0.094 55.017918 0.236 57.033577 0.534 59.049217 1.505 66.532295 0.235 66.536903 0.201 73.064743 0.068 75.044106 0.921 85.064804 0.576 103.075417 3.739 108.044525 1.544 122.060272 0.126 148.039429 0.071 148.075897 0.361 149.713333 0.071 150.0914 0.066 160.07579 0.175 162.055206 0.84 162.092072 0.053 163.064835 0.139 164.07077 0.771 174.055191 0.604 174.091751 0.444 176.070953 1.961 184.075806 0.051 189.926041 0.108 190.086807 0.153 202.086578 3.804 204.102219 1.143 210.112793 3.181 218.118423 0.091 224.128555 3.046 238.107605 0.469 249.930054 0.169 266.032867 0.069 266.071198 0.556 266.086639 0.481 266.138916 100.0 266.192108 0.507 266.206482 0.676 266.2258 0.262 266.24472 0.163 266.263519 0.076 267.142517 0.067 328.158081 9.723 328.248932 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010148983 PEPMASS=392.098 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=MCE-DRUG NAME=Tiotropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ INCHIAUX=LERNTVKEWCAPOY-DZZGSBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148983 SCANS=19259 41.038635 0.224 42.033878 4.155 42.529537 0.143 43.017899 0.171 43.041706 0.109 43.5653 0.458 43.567741 0.274 44.049488 2.853 46.065109 0.451 51.022953 0.305 52.030769 0.492 53.038589 2.407 54.033886 0.105 55.017883 0.191 55.041679 0.832 55.054241 0.628 56.049419 0.965 57.033512 0.134 57.057304 0.468 58.065105 8.262 63.022919 0.13 65.038544 1.473 66.046387 0.215 67.041626 0.136 67.054169 1.568 68.049423 0.632 69.033455 0.295 69.057274 0.182 69.069801 0.132 70.065025 0.781 71.049126 0.122 71.072769 0.575 72.044357 0.227 72.080673 1.758 74.059982 0.285 77.038528 0.426 78.033745 0.122 79.041611 0.872 79.054146 6.704 80.049446 0.245 81.033401 4.319 81.057281 0.23 81.069771 3.745 82.06498 1.548 83.049088 0.22 83.072899 0.186 84.044357 0.375 84.080666 10.022 84.083031 0.155 85.052124 0.073 86.059937 1.608 87.043991 0.238 87.067863 0.098 88.075607 0.113 91.054131 3.591 93.057297 0.144 93.069756 0.454 94.065056 5.528 95.049095 3.032 95.072952 0.408 96.04435 0.362 96.080635 0.377 97.052177 0.682 97.064865 0.08 97.0886 0.157 98.059998 0.281 98.096321 1.524 100.075516 0.319 105.044701 0.5 106.065178 0.285 107.04908 0.242 107.072937 0.339 108.080711 0.902 109.064728 0.119 109.088608 0.176 110.060028 0.094 110.096275 0.218 110.989594 0.755 112.075577 1.563 114.091393 0.127 118.065216 0.104 120.080605 0.19 122.096352 1.344 123.104164 0.2 124.075508 0.269 124.111969 1.455 126.091293 0.405 134.096405 0.321 136.07579 0.2 137.083679 0.088 149.714859 0.216 149.718002 0.099 152.07814 0.219 152.097626 0.239 152.099655 0.769 152.106903 100.0 152.113144 0.649 152.117325 0.425 152.129837 0.247 152.135742 0.294 170.106567 0.139 170.109055 0.527 170.117599 69.734001 170.126205 0.457 170.128723 0.2 170.131027 0.092 170.151276 0.209 173.517914 0.196 173.523163 0.25 173.526535 0.127 194.993073 0.25 392.098907 21.150999 END IONS BEGIN IONS TITLE=CCMSLIB00010148984 PEPMASS=392.098 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=MCE-DRUG NAME=Tiotropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ INCHIAUX=LERNTVKEWCAPOY-DZZGSBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148984 SCANS=19260 42.033749 1.305 43.5653 1.152 43.567741 0.687 44.049377 3.721 46.06496 0.617 53.038403 0.532 56.049274 1.505 58.064915 4.06 67.053864 0.636 70.064857 1.175 71.072723 1.445 72.080482 1.142 79.053932 5.06 81.033195 5.77 81.069595 4.422 82.064835 3.889 84.080467 11.14 86.059738 1.384 91.053932 5.05 93.069557 0.577 94.064827 7.157 95.048882 0.859 96.080391 0.57 98.096031 0.992 100.075287 0.487 107.049042 0.558 107.072861 0.409 108.080467 0.779 110.096176 0.549 110.989594 1.898 112.075417 2.333 120.080261 0.415 122.09626 2.624 124.075195 0.536 124.111755 1.965 134.096359 0.51 152.07814 0.55 152.106827 100.0 152.11792 1.067 152.129837 0.62 152.135742 0.738 170.117538 72.220001 170.151276 0.526 173.517914 0.493 173.523926 0.628 194.993073 0.628 392.098907 53.154999 END IONS BEGIN IONS TITLE=CCMSLIB00010148985 PEPMASS=392.098 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=MCE-DRUG NAME=Tiotropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ INCHIAUX=LERNTVKEWCAPOY-DZZGSBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148985 SCANS=19261 42.033749 1.807 44.049362 5.153 46.06496 0.854 53.038403 0.737 56.049248 2.084 58.064903 5.621 67.053864 0.881 70.064857 1.627 71.07267 2.001 72.080482 1.581 79.053902 7.007 81.033173 7.989 81.069572 6.123 82.064804 5.386 84.080444 15.425 86.059708 1.916 91.053894 6.992 93.069557 0.798 94.064812 9.91 95.048882 1.19 96.080391 0.789 98.096031 1.373 100.075287 0.675 107.049042 0.773 107.072861 0.566 108.080322 1.079 110.096176 0.76 110.989586 2.627 112.075424 3.231 120.080261 0.574 122.096214 3.634 124.075195 0.742 124.111748 2.721 134.096359 0.707 152.106735 92.389999 152.11792 1.477 170.117462 100.0 170.151276 0.728 194.99295 0.87 END IONS BEGIN IONS TITLE=CCMSLIB00010148986 PEPMASS=392.098 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=MCE-DRUG NAME=Tiotropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ INCHIAUX=LERNTVKEWCAPOY-DZZGSBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148986 SCANS=19262 43.5653 2.166 43.567741 1.293 152.10704 28.278 170.117752 9.779 173.517914 0.928 392.098846 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010148987 PEPMASS=392.098 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=MCE-DRUG NAME=Tiotropium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 INCHI=InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ INCHIAUX=LERNTVKEWCAPOY-DZZGSBJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148987 SCANS=19263 44.049416 1.437 56.049358 0.495 58.06496 1.019 71.07283 0.695 79.054031 1.503 81.033257 2.118 81.069664 1.351 82.064888 2.215 84.080528 4.32 86.059807 0.627 91.054031 1.817 94.064873 3.177 108.080711 0.466 110.989647 0.429 112.075386 0.488 122.096359 1.305 124.111771 1.474 152.07814 0.55 152.106857 100.0 152.129837 0.62 152.135742 0.738 170.117599 64.383003 173.523926 0.628 194.993195 0.559 392.099945 3.293 END IONS BEGIN IONS TITLE=CCMSLIB00010148988 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148988 SCANS=19264 41.003078 0.087 41.038624 0.268 42.033878 0.492 43.017948 0.054 46.519516 0.091 48.001167 0.214 50.015141 1.037 51.004128 3.061 51.022942 2.778 52.018204 0.331 52.030773 1.689 53.038582 4.17 54.033817 2.655 55.017864 0.066 55.054256 0.097 56.049507 0.198 57.013519 1.005 57.03352 0.064 59.029144 0.384 63.022896 0.078 64.018166 7.035 65.00219 0.073 65.026016 0.049 65.038536 0.47 66.009987 0.08 66.033798 2.707 66.046379 0.142 67.017845 0.181 67.029022 0.05 67.041603 0.205 67.054184 0.583 68.005661 0.296 68.049408 0.488 68.994637 18.747 68.996819 0.185 69.013458 24.621 69.015648 0.256 69.044685 0.221 70.008736 0.159 70.065102 0.093 75.004059 25.336 75.006523 0.238 75.010315 0.05 75.022835 0.176 75.999283 0.052 76.01815 0.291 76.030663 0.286 77.019691 0.287 77.025925 0.083 77.038513 2.412 78.033775 2.093 79.041588 2.985 79.054161 0.211 80.049408 1.07 81.044662 4.092 81.046844 0.073 81.057259 0.082 81.069824 0.116 82.00872 0.047 82.028694 0.198 82.065086 0.079 87.004066 0.312 88.011887 0.881 88.018112 0.158 89.019714 0.144 90.014969 0.869 90.033829 0.076 90.99897 0.199 91.02906 0.221 91.041588 0.156 91.054169 0.371 92.036858 0.23 92.049393 0.143 92.994652 1.197 93.044685 3.609 93.057259 0.681 94.008736 0.635 94.039948 0.11 94.065071 18.642 94.067787 0.206 95.016563 0.17 95.049072 1.622 95.060265 0.211 95.072899 2.082 96.044319 1.109 98.059998 0.104 99.004066 0.33 99.999344 0.173 102.03376 0.172 103.028969 0.168 103.041573 0.402 104.030602 0.134 104.036819 0.104 104.0494 6.146 105.040466 0.133 105.04467 23.207001 105.048141 0.277 105.049942 0.074 106.065056 0.115 107.060303 0.106 108.080711 0.625 112.01812 0.092 113.000877 0.197 114.014992 8.94 114.019783 0.077 114.033775 0.287 115.029114 0.049 116.994659 0.507 117.044708 0.175 117.057205 0.077 118.039925 4.218 118.052467 0.351 118.065094 0.298 119.010323 1.227 119.047707 0.095 119.06028 0.188 120.044334 0.104 120.068153 0.129 121.019669 0.047 121.039543 0.128 122.003677 0.769 122.059898 0.063 124.019318 0.065 124.075584 0.087 128.036911 0.066 129.044678 0.588 130.029861 0.08 130.039948 0.191 130.05249 0.885 131.047852 0.067 131.060303 13.819 131.062378 0.065 131.064865 0.121 132.019669 0.087 132.022568 0.046 132.025543 13.602 132.027969 0.19 132.031403 0.126 132.055573 8.172 132.057816 0.068 133.063431 0.049 133.075974 1.407 134.071167 0.244 134.096405 0.135 135.005264 0.093 135.055359 0.115 135.091614 7.576 135.093964 0.053 135.097549 0.047 136.050491 0.112 137.000916 6.826 137.003479 0.083 137.996216 0.686 139.029099 0.489 140.014236 0.073 140.024414 0.058 141.044678 0.131 142.009933 1.022 142.029907 0.101 142.039993 0.181 142.052536 0.17 143.047668 0.141 144.005585 3.1 144.055588 0.443 145.076019 0.107 149.07077 0.051 149.710205 0.05 149.712738 0.118 149.715942 0.234 149.718552 0.17 149.721771 0.051 149.724625 0.047 150.066162 0.772 154.03978 0.063 155.047714 0.068 156.055603 0.214 157.039612 0.094 157.063416 3.038 157.067398 0.048 158.058716 0.373 158.071259 6.031 159.055328 0.412 159.058853 0.162 159.066467 29.951 159.070465 0.048 159.07428 0.212 159.076447 0.101 160.020523 1.96 160.050491 0.084 161.107346 0.366 162.01619 4.086 164.001343 0.128 164.003632 0.236 164.011826 40.988998 164.016083 0.047 164.019302 0.284 164.022476 0.058 164.024689 0.055 165.044754 0.076 166.027542 0.23 166.040009 0.312 167.025223 0.062 167.03511 0.046 168.055664 0.194 169.050827 0.284 170.058655 0.064 170.071274 0.101 173.515167 0.117 173.52121 0.077 173.523636 0.226 173.526276 0.203 173.530014 0.188 180.05571 0.092 182.022537 0.524 182.058868 0.171 182.071472 0.066 183.066544 0.323 184.050629 0.194 184.06189 0.052 184.074371 0.084 185.046021 0.076 185.069717 0.223 185.082291 0.925 186.059464 0.044 186.062317 0.057 186.064697 0.085 186.067627 0.317 186.077423 41.331001 186.08728 0.247 186.090042 0.097 191.022705 0.152 191.978912 0.048 191.986755 0.091 191.990555 0.129 191.993393 0.321 191.996262 0.638 191.998611 0.613 192.006683 100.0 192.014923 0.19 192.016693 0.598 192.020035 0.101 192.022934 0.106 192.0289 0.048 192.031433 0.045 193.050919 0.965 195.066498 0.207 196.061752 0.055 196.074524 0.094 197.082153 0.45 198.077438 0.052 205.038574 0.059 207.066528 0.068 210.077545 1.122 211.061478 0.106 211.085281 0.162 221.033417 0.851 224.093124 0.413 234.077576 0.14 251.08844 0.07 251.103958 13.886 251.116013 0.088 251.119125 0.09 273.06488 0.103 275.080353 12.854 275.097992 0.073 554.205566 0.843 END IONS BEGIN IONS TITLE=CCMSLIB00010148989 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148989 SCANS=19265 66.033905 4.038 94.065025 4.22 95.060211 4.335 133.076202 2.223 135.091568 18.85 159.066483 7.119 161.107346 7.508 164.011948 2.868 173.515167 2.39 173.52269 4.503 173.525757 4.163 173.530014 3.849 186.07753 79.394997 191.986145 1.867 192.006729 100.0 210.077957 3.715 221.033524 5.601 251.104233 49.299999 273.06488 2.105 275.080627 40.306 554.205566 17.294001 END IONS BEGIN IONS TITLE=CCMSLIB00010148990 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148990 SCANS=19266 66.033905 4.038 94.065025 4.22 95.060287 2.741 133.076202 2.223 135.091568 9.6 159.066483 7.119 164.011948 2.868 173.530014 3.849 186.077545 79.394997 191.986145 1.867 192.006744 100.0 210.077957 3.715 221.033569 5.601 251.104279 35.812 275.080597 11.848 END IONS BEGIN IONS TITLE=CCMSLIB00010148992 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148992 SCANS=19268 95.060165 7.047 135.091568 30.646 161.107346 12.207 173.515167 3.886 173.525757 6.768 186.077515 100.0 192.006699 54.882 221.033417 4.776 251.104202 80.153 273.06488 3.423 275.080627 65.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010148993 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148993 SCANS=19269 94.06488 2.628 95.060226 2.959 135.091156 7.074 159.066254 7.79 186.077438 70.815002 191.986145 2.753 192.006592 100.0 210.078064 4.727 221.033493 5.313 251.104263 35.369999 275.080658 13.068 END IONS BEGIN IONS TITLE=CCMSLIB00010148995 PEPMASS=554.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Itacitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148995 SCANS=19271 135.091446 31.464001 161.107224 8.595 173.525757 9.901 186.077408 100.0 192.006607 62.380001 221.033035 5.976 251.104233 94.547997 273.06488 5.007 275.080719 87.114998 END IONS BEGIN IONS TITLE=CCMSLIB00010148996 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148996 SCANS=19272 41.038651 0.274 42.03384 1.257 44.049389 0.486 55.054173 1.953 56.049438 4.337 57.069759 0.289 58.064926 19.889999 58.068413 0.66 65.038574 0.109 67.041618 0.117 67.054047 1.636 68.049446 0.123 69.057312 0.164 69.069687 0.938 70.064949 1.037 77.002159 0.613 82.065018 0.703 84.080589 28.042 84.086357 0.643 84.08934 0.505 84.983879 0.164 98.096184 15.451 110.096275 1.659 111.971016 0.398 112.107368 0.104 112.1119 100.0 112.115334 0.472 112.117867 0.141 112.120193 1.757 112.125801 1.446 112.129761 0.916 112.135422 0.402 112.97879 0.226 119.952728 0.279 129.13826 29.177999 129.148865 0.51 129.155411 0.397 132.960526 0.108 139.965958 0.557 147.947708 0.333 149.711884 0.151 149.715439 0.608 149.718338 0.391 168.968842 0.364 173.517578 0.218 173.521561 0.322 173.524918 0.309 173.528748 0.264 175.942734 1.179 203.937729 3.252 218.961365 14.346 221.948486 4.693 346.993805 0.47 347.043243 0.218 347.092346 78.447998 347.16925 0.315 347.193298 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010148997 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148997 SCANS=19273 42.033707 0.797 44.049335 0.486 55.054028 1.879 56.04929 3.554 57.06966 0.289 58.064903 19.889999 58.068413 0.66 67.053955 1.636 69.069611 0.938 70.064842 1.037 82.064903 0.703 84.080467 28.042 84.086357 0.643 84.08934 0.505 98.09613 15.451 110.096161 1.659 112.111801 100.0 112.120171 1.757 112.125801 1.446 112.129761 0.916 112.135422 0.402 129.138184 29.177999 129.148865 0.51 129.155411 0.397 173.517578 0.218 173.520981 0.322 173.524139 0.269 173.528748 0.264 203.937744 3.252 218.961441 14.346 221.948517 4.693 346.993805 0.47 347.043243 0.218 347.092346 78.447998 347.16925 0.315 347.193298 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010148998 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148998 SCANS=19274 42.033707 0.797 44.049335 0.486 55.054028 1.879 56.04929 3.554 57.06966 0.289 58.064899 19.889999 58.068413 0.66 67.053955 1.636 69.069611 0.938 70.064842 1.037 82.064903 0.703 84.080467 28.042 84.086357 0.643 84.08934 0.505 98.096138 15.451 110.096161 1.659 112.111816 100.0 112.120209 1.757 112.125893 1.446 112.129761 0.916 112.135422 0.402 129.138397 2.552 173.521881 0.322 173.528687 0.246 203.937744 3.252 218.961426 14.346 221.948517 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010148999 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010148999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010148999 SCANS=19275 98.096092 0.333 112.111664 6.439 129.138153 15.173 129.148987 0.287 173.520004 0.378 218.963547 0.282 346.993805 0.599 347.092377 100.0 347.16925 0.401 347.193298 0.703 END IONS BEGIN IONS TITLE=CCMSLIB00010149000 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149000 SCANS=19276 58.064819 0.903 98.096016 3.402 112.111649 42.183998 112.120277 0.804 112.125114 0.562 129.138153 81.824997 129.148804 1.43 129.155411 1.113 173.517578 0.612 173.528793 0.742 218.961105 0.973 347.043243 0.611 347.092316 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149001 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149001 SCANS=19277 58.064957 12.974 84.080528 8.516 98.096184 9.347 112.111885 100.0 112.119743 1.387 129.138519 16.711 173.524139 1.604 218.961349 9.969 END IONS BEGIN IONS TITLE=CCMSLIB00010149002 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149002 SCANS=19278 42.033707 0.797 44.049335 0.486 55.054031 1.879 56.049286 3.554 57.06966 0.289 58.064896 19.889999 58.068413 0.66 58.069992 0.517 67.053955 1.636 69.069611 0.938 70.064842 1.037 82.064903 0.703 84.08046 28.042 84.086357 0.643 84.08934 0.505 98.09613 15.451 110.096161 1.659 112.111809 100.0 112.120209 1.757 112.125893 1.446 112.129761 0.916 112.135422 0.402 129.138382 2.552 173.521881 0.322 203.937744 3.252 218.961426 14.346 221.948517 4.693 END IONS BEGIN IONS TITLE=CCMSLIB00010149003 PEPMASS=347.092 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=MCE-DRUG NAME=RACLOPRIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 INCHIAUX=WAOQONBSWFLFPE-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149003 SCANS=19279 58.064819 0.903 98.096016 3.402 112.111641 42.183998 112.120277 0.804 112.125114 0.562 129.138153 81.824997 129.148804 1.43 129.155411 1.113 173.528793 0.742 218.961105 0.973 347.092316 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149004 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149004 SCANS=19280 41.038639 0.511 42.573883 0.215 46.065197 0.194 50.015118 0.208 51.022957 1.477 62.015034 0.206 63.022915 2.169 65.035973 0.112 65.038551 44.502998 65.04084 0.169 89.038605 0.114 91.050117 0.246 91.054207 76.898003 91.057243 0.929 91.060844 0.119 95.049042 0.072 106.041336 0.31 107.049149 3.397 109.064812 14.702 109.069252 0.134 111.044075 0.312 117.069969 0.223 118.065231 0.195 119.029015 0.467 119.03566 0.085 119.042542 0.19 119.045418 0.449 119.049149 100.0 119.051567 0.672 119.054077 1.053 119.057404 1.827 119.06028 2.874 119.064743 0.542 119.069191 0.817 119.074806 0.312 120.044266 0.104 121.028419 5.713 121.039742 0.225 124.051941 0.122 126.046387 0.139 129.069885 0.133 130.065216 0.137 132.044373 0.14 132.080841 0.081 143.072968 0.115 144.080841 3.687 145.064819 0.166 146.096527 0.424 149.712967 0.358 149.71582 0.54 149.718246 0.277 154.065048 0.27 155.060486 0.097 172.075928 0.988 173.52124 0.29 173.524185 0.293 173.527283 0.241 238.030518 0.229 238.086441 46.941002 238.100632 0.106 238.130478 0.203 238.143539 0.33 383.175415 8.668 428.233429 3.944 END IONS BEGIN IONS TITLE=CCMSLIB00010149005 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149005 SCANS=19281 42.573883 0.237 46.065197 0.214 65.038666 0.249 91.054169 4.342 107.049118 0.32 109.064774 1.701 118.065407 0.215 119.029015 0.514 119.049126 100.0 119.051125 0.624 119.057526 2.009 119.064743 0.596 119.069191 0.898 119.074806 0.343 121.028442 6.283 144.080902 2.5 146.096634 0.465 149.716003 0.214 172.076111 0.609 173.520584 0.318 173.52507 0.32 173.527283 0.265 238.030518 0.252 238.086426 51.619999 238.130478 0.223 238.143539 0.363 383.175385 9.532 428.233429 4.337 END IONS BEGIN IONS TITLE=CCMSLIB00010149006 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149006 SCANS=19282 46.065174 0.174 65.038666 0.249 91.054169 4.342 107.049118 0.32 109.064774 1.701 118.065407 0.215 119.029015 0.514 119.049118 100.0 119.057526 2.009 119.064743 0.596 119.069191 0.898 119.074806 0.343 121.028442 6.283 144.080902 2.5 146.096634 0.465 172.076111 0.609 173.520645 0.238 173.525146 0.297 238.087097 4.806 END IONS BEGIN IONS TITLE=CCMSLIB00010149007 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149007 SCANS=19283 42.573883 0.523 46.065216 0.473 119.051125 1.38 173.520538 0.704 173.527283 0.586 238.030518 0.556 238.086639 100.0 238.130478 0.493 238.143753 0.635 383.175659 21.075001 428.233551 9.589 END IONS BEGIN IONS TITLE=CCMSLIB00010149008 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149008 SCANS=19284 119.050377 1.227 149.716003 0.415 173.524994 0.62 238.086182 100.0 238.143356 0.703 383.174957 11.146 428.232819 1.5 END IONS BEGIN IONS TITLE=CCMSLIB00010149009 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149009 SCANS=19285 46.065174 0.174 65.038666 0.249 91.054169 4.342 107.049118 0.32 109.064774 1.701 118.065407 0.215 119.029015 0.514 119.049126 100.0 119.057526 2.009 119.064743 0.596 119.069191 0.898 119.074806 0.343 121.028442 6.283 144.080902 2.5 146.096634 0.465 172.076111 0.609 173.525146 0.297 238.087097 4.806 END IONS BEGIN IONS TITLE=CCMSLIB00010149010 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149010 SCANS=19286 42.573883 0.523 46.065216 0.473 119.051125 1.38 173.520538 0.704 238.030518 0.556 238.086639 100.0 238.130478 0.493 238.143753 0.635 383.175659 21.075001 428.233551 9.589 END IONS BEGIN IONS TITLE=CCMSLIB00010149011 PEPMASS=428.233 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=MCE-DRUG NAME=Mozavaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) INCHIAUX=WRNXUQJJCIZICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149011 SCANS=19287 119.050377 1.227 238.086166 100.0 238.143356 0.703 383.174896 11.146 428.232819 1.5 END IONS BEGIN IONS TITLE=CCMSLIB00010149012 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149012 SCANS=19288 41.038647 4.293 44.979397 0.312 50.015179 0.229 51.02298 4.48 53.002174 0.777 53.038631 0.577 54.010029 0.276 55.017845 1.144 55.054203 0.689 57.015137 0.172 63.022923 1.681 65.038528 1.555 67.054085 6.862 68.049385 0.451 68.979355 0.214 68.994614 0.372 69.033333 41.361 69.037643 0.411 74.015099 0.224 75.022903 6.931 76.018204 0.245 77.03849 1.398 78.033798 0.177 78.046432 0.212 79.054314 0.368 81.069641 0.409 82.994949 0.181 83.029129 0.733 87.022964 0.206 89.038544 2.34 91.054131 5.489 92.025665 0.25 93.03347 0.473 93.063194 0.335 93.069733 10.555 94.994987 0.38 95.029137 2.188 95.049057 4.609 98.039963 0.191 102.033829 0.49 105.044563 0.585 107.029129 0.26 109.0448 0.406 109.064682 0.918 110.005867 1.88 110.989845 0.176 111.043999 0.389 113.039696 6.915 115.054184 11.628 116.049446 1.039 119.04911 0.393 120.044357 0.547 121.039482 0.158 122.005867 2.316 122.040024 5.954 122.060013 0.38 122.989799 0.287 123.035278 4.748 127.001205 0.812 128.049454 1.845 129.044693 0.469 130.039978 0.833 130.065079 0.463 133.0448 0.648 133.0522 1.025 134.040054 0.693 135.06044 0.668 136.043076 0.188 137.016815 0.826 138.000854 1.171 138.035034 0.252 138.984802 0.171 139.99646 0.248 140.0495 1.075 141.004303 0.175 141.057236 0.375 141.069839 0.732 142.012238 0.231 142.065125 1.546 143.072876 0.236 144.044388 0.429 145.064743 0.179 146.060013 0.403 147.047852 0.299 147.984985 0.178 148.055679 5.592 149.700104 0.171 149.70752 0.311 149.713028 0.431 149.715897 0.853 149.718643 0.333 149.722015 0.398 149.729416 0.222 154.065247 0.392 158.060028 0.664 159.067871 0.387 160.055725 0.298 161.063538 1.275 162.071381 6.217 163.055344 0.205 165.011795 1.568 165.995773 0.42 166.030167 0.692 167.007523 0.797 167.027527 0.361 167.073166 1.386 168.015289 0.335 168.081024 2.561 169.023209 0.777 169.06485 0.509 169.088852 0.371 173.051392 0.268 173.517731 0.6 173.521896 0.675 173.523224 0.855 173.526459 1.01 174.99617 0.471 177.023102 0.324 179.991394 0.468 186.00209 0.499 187.036743 1.232 188.031982 2.244 188.050827 2.708 189.016418 0.365 193.00676 1.373 194.041351 0.504 195.002197 0.513 196.076004 1.736 198.001877 0.678 212.989273 0.356 213.013092 15.6 213.078629 0.22 214.047668 17.309 214.066437 0.49 214.086472 0.837 220.057678 0.322 221.013306 0.276 225.013382 1.442 228.010437 0.383 228.022232 0.737 228.027069 0.49 228.049744 0.559 228.052551 0.352 228.06337 100.0 228.073669 0.539 228.076675 0.66 234.071976 0.368 239.028076 0.438 240.063766 1.932 251.029831 0.593 254.079346 5.576 254.108994 0.337 262.067749 0.955 263.029083 0.428 277.045074 1.0 279.060608 1.178 282.036835 0.403 282.045746 0.344 282.074402 26.733 305.076508 2.366 323.087677 0.772 586.141541 0.586 604.152283 4.966 END IONS BEGIN IONS TITLE=CCMSLIB00010149013 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149013 SCANS=19289 41.038654 0.873 51.022881 0.601 53.002052 1.083 53.038635 0.504 55.017799 0.732 55.054169 0.769 65.038399 2.116 67.054062 9.564 68.049385 0.628 69.033287 57.648998 69.037643 0.573 77.038406 1.949 79.054314 0.513 81.069641 0.57 91.054054 7.65 93.063194 0.467 93.069672 14.712 95.04895 6.187 105.044434 0.815 109.064682 1.28 115.054123 1.437 122.03994 1.247 141.069839 1.021 148.055695 3.919 154.065247 0.546 162.07132 2.234 166.030167 0.964 167.073212 1.932 168.081039 3.57 169.06485 0.71 169.088852 0.517 173.517731 0.836 173.52269 1.181 173.524811 1.136 173.527466 1.407 179.991394 0.653 187.036743 1.717 188.031998 3.128 188.051056 2.005 189.016418 0.508 194.041412 0.702 195.002121 0.715 196.07605 2.42 198.001877 0.945 212.989273 0.497 213.013306 13.229 214.047867 19.225 214.086823 0.995 220.057678 0.449 225.013382 2.01 228.010437 0.534 228.022232 1.028 228.063553 100.0 234.071976 0.513 239.028076 0.61 240.063858 2.692 251.029831 0.827 254.079422 7.772 254.108994 0.469 262.06778 1.331 263.029083 0.596 277.045074 1.393 279.060608 1.642 282.036835 0.562 282.045746 0.48 282.074585 37.259998 305.076508 3.298 323.087677 1.076 586.141541 0.816 604.152283 6.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149014 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149014 SCANS=19290 41.038654 1.341 51.022881 0.923 53.002052 1.663 53.038635 0.775 55.017799 1.124 55.054165 1.182 65.038437 3.249 67.054085 14.687 68.049301 0.965 69.033302 88.530998 69.037781 0.809 77.038399 2.993 79.054268 0.761 81.069641 0.875 91.054085 11.749 93.063194 0.716 93.06971 13.189 95.048973 9.501 105.044525 1.252 109.064629 1.707 115.054123 2.207 122.03994 1.914 141.06987 1.567 148.05571 6.019 154.065247 0.839 162.07132 3.43 166.030167 1.481 167.073334 2.967 168.0811 3.846 169.064926 0.869 173.522354 1.813 173.524811 1.745 179.991287 0.756 187.03685 1.431 188.032043 4.26 188.051193 3.079 194.041412 1.079 195.002121 1.098 196.076187 1.453 198.002014 1.451 213.013382 17.957001 214.047928 29.524 225.013474 3.087 228.0224 0.945 228.06366 100.0 239.028076 0.937 240.064224 1.984 251.029541 1.269 254.079712 3.501 263.029633 0.787 277.045258 1.667 279.060242 1.375 282.07486 3.956 323.08783 1.484 END IONS BEGIN IONS TITLE=CCMSLIB00010149015 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149015 SCANS=19291 173.518539 12.084 173.527466 20.327999 282.073425 12.267 604.151978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149016 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149016 SCANS=19292 55.054176 0.573 65.038315 0.893 67.054024 6.937 68.0495 0.479 69.033264 36.237999 69.037514 0.573 77.038414 1.278 79.054359 0.513 91.054024 5.194 93.069649 14.712 95.04892 5.624 105.044273 0.48 109.064728 1.28 141.069778 0.664 148.055603 0.531 167.073013 1.303 168.080994 3.57 169.064789 0.71 169.088852 0.517 173.516769 0.702 173.523041 1.162 179.991486 0.653 187.036682 1.717 188.031967 3.128 188.050552 0.531 189.016418 0.508 196.075989 2.42 198.001694 0.752 212.989273 0.497 213.013245 13.229 214.047791 17.341999 214.086823 0.995 220.057678 0.449 225.01326 1.687 228.010437 0.534 228.022125 1.028 228.063477 100.0 234.071976 0.513 240.063675 2.692 251.030273 0.553 254.07933 7.772 254.108994 0.469 262.06778 1.331 263.028625 0.596 277.044952 1.393 279.060822 1.642 282.036835 0.562 282.045746 0.48 282.074585 37.259998 305.076508 3.298 323.087555 1.076 586.141541 0.816 604.154724 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010149017 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149017 SCANS=19293 41.038654 1.341 51.022881 0.923 53.002052 1.663 53.038635 0.775 55.017799 1.124 55.054165 1.182 65.038437 3.249 67.054085 14.687 68.049301 0.965 69.033302 88.530998 69.037781 0.809 77.038399 2.993 79.054268 0.761 81.069641 0.875 91.054077 11.749 93.063194 0.716 93.06971 13.189 95.048973 9.501 105.044525 1.252 109.064629 1.707 115.054123 2.207 122.03994 1.914 141.06987 1.567 148.05571 6.019 154.065247 0.839 162.07132 3.43 166.030167 1.481 167.073334 2.967 168.0811 3.846 169.064926 0.869 173.524811 1.745 179.991287 0.756 187.03685 1.431 188.032043 4.26 188.051193 3.079 194.041412 1.079 195.002121 1.098 196.076187 1.453 198.002014 1.451 213.013351 17.957001 214.047913 29.524 225.013474 3.087 228.0224 0.945 228.06366 100.0 239.028076 0.937 240.064224 1.984 251.029541 1.269 254.079712 3.501 263.029633 0.787 277.045258 1.667 279.060242 1.375 282.07486 3.956 323.08783 1.484 END IONS BEGIN IONS TITLE=CCMSLIB00010149018 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149018 SCANS=19294 173.527466 20.327999 282.073425 12.267 604.151978 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149019 PEPMASS=604.152 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=MCE-DRUG NAME=Tropifexor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ INCHIAUX=VYLOOGHLKSNNEK-PIIMJCKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149019 SCANS=19295 55.054176 0.573 65.038315 0.893 67.054024 6.937 68.0495 0.479 69.033264 36.237999 69.037514 0.573 77.038414 1.278 79.054359 0.513 91.054024 5.194 93.069656 14.712 95.04892 5.624 105.044273 0.48 109.064728 1.28 141.069778 0.664 148.055603 0.531 167.073013 1.303 168.080994 3.57 169.064789 0.71 169.088852 0.517 173.516769 0.702 179.991486 0.653 187.036682 1.717 188.031967 3.128 188.050552 0.531 189.016418 0.508 196.075989 2.42 198.001694 0.752 212.989273 0.497 213.013229 13.229 214.047806 17.341999 214.086823 0.995 220.057678 0.449 225.01326 1.687 228.010437 0.534 228.022125 1.028 228.063477 100.0 234.071976 0.513 240.063675 2.692 251.030273 0.553 254.07933 7.772 254.108994 0.469 262.06778 1.331 263.028625 0.596 277.044952 1.393 279.060822 1.642 282.036835 0.562 282.045746 0.48 282.074585 37.259998 305.076508 3.298 323.087555 1.076 586.141541 0.816 604.154724 0.95 END IONS BEGIN IONS TITLE=CCMSLIB00010149020 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=186953-56-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149020 SCANS=19296 40.572159 0.589 40.574371 0.516 43.029163 4.614 83.532753 0.287 89.038513 0.553 90.033768 0.385 103.04158 0.62 114.046417 0.191 116.049477 0.172 117.033516 0.44 117.04467 0.291 119.06041 0.178 120.04435 1.061 128.049408 0.25 130.028671 4.841 130.039902 1.214 130.065048 0.263 131.060272 0.279 140.049408 0.972 141.057159 0.164 145.039551 0.758 149.709641 0.148 149.712067 0.321 149.714157 0.781 149.717041 0.782 149.720551 0.323 149.723892 0.301 149.73317 0.131 155.060287 9.81 163.054276 0.623 164.049438 0.206 165.069916 1.907 173.52179 0.227 173.524185 0.464 173.526566 0.267 176.06221 0.401 177.057434 0.145 177.069931 0.884 178.077744 0.326 179.085632 0.204 186.046585 0.211 187.054352 1.02 188.049515 0.222 188.062134 0.62 189.057098 0.158 189.064728 0.17 189.069931 13.339 190.065155 3.724 190.077744 3.829 191.072906 0.148 191.08577 6.369 193.052292 0.187 201.057693 0.153 201.070328 0.459 202.077667 0.277 203.072998 0.976 204.080856 1.041 205.076126 0.739 206.096725 0.975 212.049637 0.295 213.057556 0.158 214.065277 2.748 215.07312 1.423 216.081024 11.901 217.065033 5.094 217.088928 6.127 218.072845 3.086 219.080826 4.91 220.075989 0.191 225.057648 0.228 226.065521 1.116 227.073502 0.47 229.076187 0.588 230.083939 0.178 231.091843 3.835 232.100113 0.399 233.107727 6.056 234.091934 0.367 241.076187 0.179 242.083954 0.247 243.0681 2.56 244.076019 13.143 245.083633 0.44 256.087128 0.202 258.078827 0.301 259.086639 2.749 260.093994 0.505 261.069946 0.309 261.102692 19.297001 262.086731 0.614 265.097534 0.792 270.079102 1.509 271.086853 8.129 285.089996 7.28 286.087799 0.152 286.097748 30.357 287.105743 14.939 288.113647 6.402 289.097626 0.17 289.121826 3.089 293.092529 2.208 302.116364 0.395 303.124451 20.077999 304.133148 0.533 317.116302 0.894 318.123993 5.179 319.121643 0.359 333.133453 0.303 334.048096 0.708 334.069916 0.603 334.142578 100.0 334.161194 0.259 334.165771 0.395 334.236572 0.674 365.160828 32.299 END IONS BEGIN IONS TITLE=CCMSLIB00010149021 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=186953-56-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149021 SCANS=19297 40.572159 0.589 40.574371 0.516 43.029202 3.808 83.532753 0.287 117.033936 0.297 149.713791 0.498 149.723892 0.301 165.069977 0.32 173.525818 0.297 189.070221 4.405 190.063629 0.37 190.078537 0.675 191.085892 6.369 201.070557 0.459 206.09697 0.964 215.0737 0.505 216.081375 11.901 217.065186 5.094 217.089172 6.127 218.073471 1.288 219.080933 4.91 226.065735 1.116 227.07402 0.47 231.092072 0.452 232.100113 0.399 233.107834 6.056 234.092178 0.367 243.068359 2.56 244.076279 13.143 245.083466 0.44 259.086639 1.151 260.093994 0.505 261.069946 0.309 261.102783 19.297001 262.086884 0.614 265.097534 0.792 270.079468 1.509 271.087189 8.129 285.091248 1.237 286.098328 17.889999 287.10614 14.939 288.114044 6.402 289.121826 3.089 293.09256 2.208 302.116364 0.395 303.124603 20.077999 304.133148 0.533 317.116577 0.894 318.124176 5.179 319.121643 0.359 333.133453 0.303 334.048096 0.708 334.069916 0.603 334.142761 100.0 334.236572 0.674 365.160828 32.299 END IONS BEGIN IONS TITLE=CCMSLIB00010149022 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=186953-56-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149022 SCANS=19298 43.029202 19.733999 117.033936 1.54 149.713791 2.579 149.723892 1.559 165.069977 1.657 189.070221 22.827999 190.063629 1.919 190.078537 3.496 191.085892 33.004002 201.070557 2.376 206.09697 4.994 215.0737 2.615 216.081375 61.673 217.065186 26.396 217.089172 31.749001 218.073471 6.674 219.080933 25.445 226.065735 5.784 227.07402 2.437 231.092072 2.34 232.100113 2.066 233.107834 31.381001 234.092178 1.9 243.068359 13.264 244.076279 68.107002 245.083466 2.282 259.086639 5.966 260.093994 2.614 261.069946 1.599 261.102783 100.0 262.086884 3.182 265.097534 4.104 270.079468 7.818 271.087189 42.123001 285.091248 6.411 286.098328 92.706001 287.10611 77.416 288.113953 33.174 289.121857 16.007 293.09256 11.442 303.124664 58.805 334.142273 1.812 END IONS BEGIN IONS TITLE=CCMSLIB00010149023 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=186953-56-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149023 SCANS=19299 83.532753 0.287 173.525818 0.297 261.102997 0.567 286.098511 1.511 287.106293 1.42 288.114807 0.625 289.121796 1.198 302.116364 0.395 303.124603 20.077999 304.133148 0.533 317.116364 0.894 318.124237 5.179 319.121643 0.359 333.133453 0.303 334.048096 0.708 334.069916 0.603 334.142883 100.0 334.237183 0.674 365.161163 3.526 END IONS BEGIN IONS TITLE=CCMSLIB00010149024 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=186953-56-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149024 SCANS=19300 40.572159 0.968 40.574371 0.848 303.124329 1.779 317.117065 0.654 318.124023 2.774 334.142578 100.0 334.235748 0.849 365.160797 53.136002 END IONS BEGIN IONS TITLE=CCMSLIB00010149025 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149025 SCANS=19301 42.033894 0.031 44.049545 0.037 45.353588 0.312 45.356178 0.229 47.508694 0.198 47.511108 0.275 50.015148 0.28 51.022957 3.49 52.018208 0.155 53.002235 0.036 54.033848 0.03 55.017872 0.099 55.054085 0.08 57.013519 9.168 57.015621 0.038 58.008759 0.49 61.007275 0.4 62.015091 0.089 63.022923 0.218 64.018166 0.663 67.05407 0.102 71.029106 0.304 75.010368 0.021 76.018158 0.027 78.033791 0.462 79.017792 0.392 79.020988 0.09 79.054161 0.046 81.013489 3.006 81.015671 0.036 82.00872 5.737 82.010933 0.063 83.029121 0.018 86.014961 0.022 87.010399 0.022 87.022896 0.054 88.018158 0.207 91.05423 0.038 92.02565 0.12 92.057571 0.022 94.021324 0.018 95.049065 0.031 96.044342 0.045 97.044853 0.026 98.040031 0.501 99.024048 3.499 99.026985 0.055 102.044762 0.038 105.069939 0.025 106.008698 0.036 106.02874 1.566 107.024979 0.023 107.029137 4.109 107.033028 0.036 107.086143 0.039 108.019669 0.047 108.024399 15.221 108.027893 0.162 109.101074 0.112 110.016251 0.194 110.040047 2.754 117.034592 0.047 117.057228 0.02 118.060661 0.022 118.065117 0.028 119.068497 0.03 120.080734 0.083 121.084106 0.065 121.088654 0.036 122.016403 0.091 122.091942 0.032 124.039307 0.509 125.096359 0.044 126.029427 0.135 126.032921 0.497 126.034943 27.52 126.037193 0.03 126.039589 0.259 126.042946 0.078 126.046722 0.022 128.039215 0.052 131.068451 0.018 132.080734 0.082 133.084061 0.091 133.088638 0.082 134.040085 0.494 134.091949 0.084 135.024124 0.029 135.03537 0.448 135.095215 0.018 136.019363 1.615 136.08699 0.061 137.027145 0.029 144.045563 0.161 146.096451 0.042 147.055344 0.082 147.099869 0.035 148.099655 0.035 148.107803 0.019 148.112137 0.778 149.05101 0.272 149.115509 1.004 149.7155 0.081 149.718201 0.047 150.102737 0.124 150.118881 0.353 152.050888 0.087 153.045959 0.027 154.029709 0.064 155.037704 0.161 162.999039 0.036 163.022247 0.031 163.030334 6.617 163.038269 0.029 172.133133 0.057 173.117538 0.085 173.522949 0.062 173.526108 0.047 173.528366 0.058 174.102966 0.3 181.022583 0.039 181.041046 1.338 189.033295 0.043 189.932449 0.039 189.954651 0.045 189.977463 0.095 189.988831 0.199 190.000504 0.605 190.009689 0.469 190.013107 0.034 190.016937 0.034 190.022171 0.046 190.028091 0.136 190.031006 0.404 190.033051 0.297 190.041229 100.0 190.046936 0.02 190.051254 0.312 190.054276 0.114 190.056885 0.089 190.059723 0.032 190.062866 0.028 190.066757 0.032 190.073166 0.578 190.076599 0.021 190.081863 0.664 190.088287 0.019 190.093674 0.266 190.105179 0.141 190.116592 0.117 191.044464 0.077 192.057526 0.083 217.145279 0.144 408.067627 0.095 408.194519 15.09 408.292755 0.059 408.322998 0.097 END IONS BEGIN IONS TITLE=CCMSLIB00010149026 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149026 SCANS=19302 44.049545 0.037 45.353588 0.312 45.356178 0.229 47.508694 0.198 47.511414 0.275 55.054035 0.08 67.05397 0.102 79.020988 0.09 79.054085 0.046 99.02404 0.093 102.044762 0.038 106.028732 0.617 107.029083 2.58 107.086143 0.039 108.024673 1.903 109.100952 0.092 110.040001 2.592 122.016571 0.063 125.096359 0.044 126.03495 4.984 126.04361 0.063 133.08902 0.043 134.040085 0.494 135.035461 0.194 136.019363 1.107 136.08699 0.061 148.099655 0.035 148.112213 0.778 149.11557 1.004 149.715378 0.081 150.102798 0.124 150.118912 0.353 152.050903 0.087 154.029602 0.064 155.037689 0.058 162.999039 0.036 163.030396 6.617 172.133133 0.057 173.117538 0.085 173.522812 0.062 173.528366 0.058 174.102966 0.3 181.022583 0.039 181.041153 1.242 189.033081 0.043 189.932449 0.039 189.954651 0.045 189.977463 0.095 189.988831 0.199 190.000504 0.605 190.009766 0.469 190.04129 100.0 190.073227 0.578 190.081863 0.664 190.093674 0.266 190.105179 0.141 190.116592 0.117 191.044495 0.077 192.057526 0.083 217.145279 0.144 408.067627 0.095 408.194519 15.09 408.292755 0.059 408.322998 0.097 END IONS BEGIN IONS TITLE=CCMSLIB00010149027 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149027 SCANS=19303 47.508678 0.196 47.51141 0.273 55.054123 0.088 67.053978 0.109 79.021011 0.102 79.054062 0.052 99.02404 0.105 106.028694 0.7 107.029076 2.926 108.024513 2.159 109.101166 0.057 110.040001 2.94 122.016571 0.072 126.03495 5.652 126.04361 0.071 133.08902 0.049 134.040085 0.56 135.035461 0.22 136.019379 1.255 136.086853 0.069 148.112228 0.569 149.115631 0.763 150.102829 0.141 150.118942 0.239 152.050903 0.098 154.029602 0.072 155.037689 0.066 162.999039 0.041 163.030396 7.504 173.522369 0.071 174.103043 0.277 181.022583 0.045 181.041138 1.408 189.033081 0.049 189.954514 0.043 189.988846 0.197 190.000565 0.639 190.009781 0.532 190.041321 100.0 190.073334 0.516 190.081985 0.595 190.093765 0.263 190.105255 0.16 190.116623 0.095 191.044525 0.087 192.057892 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010149028 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149028 SCANS=19304 45.353588 1.232 45.356178 0.904 47.508846 0.196 47.511517 0.209 79.021042 0.188 102.044762 0.149 107.086143 0.152 108.026093 0.228 109.100952 0.239 125.096359 0.174 148.112152 3.077 149.115494 3.971 149.715378 0.321 150.118927 1.394 172.133133 0.226 173.117538 0.337 173.523392 0.203 174.102798 0.48 190.00058 0.558 190.009567 0.494 190.041245 100.0 190.08197 0.654 190.093338 0.277 217.145279 0.568 408.067627 0.376 408.194519 59.650002 408.292755 0.231 408.322998 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010149029 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149029 SCANS=19305 44.049545 0.037 47.508671 0.198 47.511395 0.275 55.053955 0.08 67.05397 0.102 79.020935 0.075 79.054108 0.036 106.029282 0.038 107.029152 0.271 108.025414 0.296 109.10083 0.092 110.040009 0.25 126.03495 0.312 134.040161 0.05 136.019241 0.111 136.087158 0.045 148.099655 0.035 148.112289 0.493 149.115601 0.638 150.102768 0.1 150.118851 0.203 163.030457 0.859 173.522781 0.061 173.528366 0.058 174.102982 0.3 181.041382 0.124 189.033081 0.043 189.932449 0.039 189.954758 0.045 189.977463 0.095 189.988831 0.199 190.000427 0.605 190.009796 0.454 190.041275 100.0 190.073135 0.578 190.081726 0.664 190.093689 0.266 190.105103 0.139 190.116577 0.117 191.044449 0.069 192.057251 0.083 408.196228 0.138 END IONS BEGIN IONS TITLE=CCMSLIB00010149030 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149030 SCANS=19306 47.508678 0.196 47.51141 0.273 55.054241 0.041 67.054092 0.067 79.021187 0.077 99.02404 0.105 106.028694 0.7 107.029076 2.926 108.024513 2.159 110.040001 2.94 122.016571 0.072 126.03495 5.652 126.04361 0.071 133.08902 0.049 134.040085 0.56 135.035461 0.22 136.019379 1.255 136.086853 0.069 148.112228 0.569 149.115631 0.763 150.102829 0.141 150.118942 0.239 152.050903 0.098 154.029602 0.072 155.037689 0.066 162.999039 0.041 163.030396 7.504 173.523041 0.071 174.103043 0.277 181.022583 0.045 181.041138 1.408 189.033081 0.049 189.954514 0.043 189.988846 0.197 190.000565 0.639 190.009781 0.532 190.041321 100.0 190.073334 0.516 190.081985 0.595 190.093765 0.263 190.105255 0.16 190.116623 0.095 191.044525 0.087 192.057892 0.068 END IONS BEGIN IONS TITLE=CCMSLIB00010149031 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149031 SCANS=19307 45.353588 1.232 45.356178 0.904 47.508846 0.196 47.511517 0.209 79.021133 0.188 102.044762 0.149 107.086143 0.152 108.026093 0.228 109.100807 0.16 125.096642 0.16 148.112152 3.077 149.115494 3.971 149.714767 0.16 150.118927 1.394 173.117783 0.23 173.523392 0.203 174.102798 0.48 190.00058 0.558 190.009567 0.494 190.041245 100.0 190.08197 0.654 190.093338 0.277 217.145279 0.568 408.067627 0.376 408.194489 59.650002 408.292755 0.231 408.322998 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010149032 PEPMASS=408.194 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=MCE-DRUG NAME=Seltorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149032 SCANS=19308 44.049545 0.037 47.508671 0.198 47.511395 0.275 67.054176 0.053 79.021034 0.075 106.029282 0.038 107.029152 0.271 108.025414 0.296 109.10099 0.052 110.040009 0.25 126.03495 0.312 134.040161 0.05 136.019241 0.111 136.087158 0.045 148.099655 0.035 148.112289 0.493 149.115601 0.638 150.102768 0.1 150.118851 0.203 163.030457 0.859 173.528366 0.058 174.102982 0.3 181.041382 0.124 189.033081 0.043 189.932449 0.039 189.954758 0.045 189.977463 0.095 189.988831 0.199 190.000427 0.605 190.009796 0.454 190.041275 100.0 190.073135 0.578 190.081726 0.664 190.093689 0.266 190.105103 0.139 190.116577 0.117 191.044449 0.069 192.057251 0.083 408.196228 0.138 END IONS BEGIN IONS TITLE=CCMSLIB00010149033 PEPMASS=442.146 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=MCE-DRUG NAME=Dofetilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149033 SCANS=19309 41.038677 0.183 42.033882 1.046 44.049332 3.855 49.125946 0.347 49.514721 0.209 50.015141 0.22 51.022949 2.724 52.030785 0.396 53.038609 1.325 54.03384 0.548 58.064873 2.355 62.015083 0.196 63.022911 1.344 65.038551 16.337999 66.046364 1.66 67.041618 0.331 67.054192 0.347 71.072662 1.102 75.022888 0.19 76.030708 0.358 77.038528 3.227 78.033821 0.176 78.046387 1.05 78.984779 1.722 79.054184 1.686 80.049438 0.753 89.038521 1.393 90.046349 1.291 91.054176 36.688 91.056923 0.479 92.049438 0.913 92.061996 9.524 93.057266 13.047 93.059929 0.223 93.069832 3.675 94.065086 3.883 95.049095 13.423 95.051758 0.165 96.044441 0.165 102.046379 0.562 103.054184 17.837 104.049431 2.561 105.044685 2.005 105.057281 0.348 106.065033 4.768 107.072762 4.052 108.043961 0.331 110.059998 0.417 116.049446 0.435 117.057251 3.966 118.065048 48.544998 118.067162 0.391 118.07003 0.309 118.073555 0.313 119.072876 33.733002 119.075035 0.259 119.077927 0.255 119.081467 0.495 119.087784 0.395 120.075546 0.384 120.080688 73.038002 120.083305 0.625 120.088867 0.702 120.095985 0.536 120.100571 0.412 121.064667 2.755 131.060318 0.23 134.060013 0.494 135.067551 0.473 136.075577 0.321 149.715302 0.393 149.718185 0.203 173.524643 0.461 176.13092 2.362 179.117981 2.533 185.05098 0.466 197.05072 0.6 198.015564 0.554 198.024185 0.419 198.044434 0.216 198.047623 0.735 198.04982 0.566 198.05838 100.0 198.072357 0.27 198.092941 0.491 198.101273 0.641 245.09584 1.35 255.116425 7.568 255.147202 0.273 257.095886 1.422 442.146484 17.613001 END IONS BEGIN IONS TITLE=CCMSLIB00010149034 PEPMASS=442.146 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=MCE-DRUG NAME=Dofetilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149034 SCANS=19310 42.033726 0.394 44.049332 4.712 49.125946 0.424 58.064873 2.878 71.072662 1.347 91.053932 6.941 92.061729 1.822 93.069611 0.633 94.065033 0.404 103.053955 0.884 106.06488 1.333 107.072693 4.952 108.043961 0.405 117.057022 0.649 118.064873 34.535 118.073555 0.382 119.072693 39.689999 119.081467 0.605 119.087784 0.482 120.08049 55.130001 120.089294 0.858 120.095985 0.655 120.100571 0.503 121.064598 3.368 134.060013 0.603 135.067551 0.578 136.075577 0.392 173.524506 0.564 176.13092 2.887 179.117981 3.096 185.05098 0.57 197.05072 0.733 198.015564 0.678 198.024185 0.512 198.058456 100.0 198.092941 0.6 198.101273 0.783 245.09584 1.65 255.116425 9.249 255.147202 0.333 257.095886 1.738 442.146484 21.525999 END IONS BEGIN IONS TITLE=CCMSLIB00010149035 PEPMASS=442.146 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=MCE-DRUG NAME=Dofetilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149035 SCANS=19311 42.033726 0.714 44.049316 8.547 58.064857 5.22 71.072647 2.443 91.053932 12.589 92.061729 3.305 93.069611 1.148 94.065033 0.733 103.053955 1.603 106.06488 2.419 107.072678 8.982 108.043961 0.734 117.057022 1.178 118.064857 62.641998 118.073555 0.693 119.072678 71.992996 119.081367 1.097 119.087784 0.875 120.080482 100.0 120.089294 1.557 120.095985 1.187 120.100571 0.913 121.064583 6.108 134.059891 1.094 135.067551 1.049 136.075317 0.712 176.130829 2.392 179.117996 1.288 185.050995 0.685 197.050674 0.759 198.058456 73.975998 257.096069 0.902 END IONS BEGIN IONS TITLE=CCMSLIB00010149036 PEPMASS=442.146 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=MCE-DRUG NAME=Dofetilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149036 SCANS=19312 49.125946 1.971 119.072861 6.039 173.524506 2.618 179.117935 14.382 198.058334 89.668999 245.095673 6.832 255.116318 42.965 255.147202 1.549 257.095612 3.619 442.146484 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149037 PEPMASS=442.146 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=MCE-DRUG NAME=Dofetilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149037 SCANS=19313 44.049351 3.807 58.064892 2.45 71.072723 0.389 91.053902 0.947 107.072708 3.814 118.064903 14.935 119.072708 34.887001 119.081566 0.556 120.080521 19.434 121.064636 1.314 134.060181 0.45 135.067566 0.384 136.075851 0.383 176.130951 2.887 179.118027 3.088 185.050964 0.57 197.050751 0.733 198.015564 0.678 198.024185 0.512 198.058472 100.0 198.092941 0.6 198.101273 0.783 245.095993 1.65 255.116684 3.499 257.095947 1.738 END IONS BEGIN IONS TITLE=CCMSLIB00010149038 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TRIAMCINOLONE HEXACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 INCHIAUX=TZIZWYVVGLXXFV-FLRHRWPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149038 SCANS=19314 41.038635 4.774 43.054291 4.706 57.069782 100.0 57.072998 2.57 71.085312 40.195 99.080246 72.092003 121.064629 5.945 147.080444 10.323 149.700378 1.279 149.703934 3.009 149.707977 3.678 149.711853 5.048 149.715469 9.806 149.717468 4.519 149.719116 6.168 149.724442 3.581 149.728378 2.734 149.732376 1.803 159.080475 4.541 171.080704 6.61 173.096237 3.757 173.521301 4.849 173.522797 5.383 173.526093 5.419 173.532593 3.52 187.074997 2.567 209.096313 3.142 213.127869 6.533 223.112564 5.708 225.127731 4.499 235.112915 3.147 237.128769 2.89 263.143158 5.196 279.13797 3.868 281.155579 2.878 293.154053 6.506 311.165436 5.657 321.149017 8.986 339.159607 8.136 357.170654 4.619 397.202789 8.007 415.21344 15.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149039 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TRIAMCINOLONE HEXACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 INCHIAUX=TZIZWYVVGLXXFV-FLRHRWPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149039 SCANS=19315 57.069725 100.0 57.072998 2.57 71.085297 40.195 99.080246 72.092003 121.064629 5.945 147.080429 10.323 159.080475 4.541 171.080704 6.61 173.096237 3.757 173.521301 4.849 173.532593 3.52 187.074997 2.567 209.096313 3.142 213.127869 6.533 223.112564 5.708 225.127731 4.499 235.112915 3.147 237.128769 2.89 263.143158 5.196 279.13797 3.868 281.155579 2.878 293.154053 6.506 311.165436 5.657 321.149445 8.986 339.159943 8.136 357.170654 4.619 397.202789 8.007 415.21344 15.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149040 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TRIAMCINOLONE HEXACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 INCHIAUX=TZIZWYVVGLXXFV-FLRHRWPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149040 SCANS=19316 57.069717 100.0 57.072998 2.57 71.085289 21.978001 99.080238 10.089 121.064629 5.945 147.08046 10.323 159.080475 4.541 171.08075 6.61 173.096237 3.757 173.532593 3.52 209.096313 3.142 213.127655 6.533 223.112717 5.708 225.12738 4.39 235.112915 3.147 237.127716 2.631 263.143311 2.886 END IONS BEGIN IONS TITLE=CCMSLIB00010149041 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TRIAMCINOLONE HEXACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 INCHIAUX=TZIZWYVVGLXXFV-FLRHRWPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149041 SCANS=19317 57.069725 89.343002 71.085289 55.756001 99.080223 100.0 147.080368 5.131 171.080627 4.506 173.521301 6.726 187.074997 3.561 213.128128 7.408 223.112366 6.395 225.128082 6.241 237.129715 4.008 263.143097 7.207 279.13797 5.366 281.155579 3.993 293.154419 9.024 311.164551 7.847 321.149323 12.464 339.159607 9.662 357.170654 6.407 397.201782 9.229 415.212311 4.219 END IONS BEGIN IONS TITLE=CCMSLIB00010149042 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TRIAMCINOLONE HEXACETONIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C INCHI=InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 INCHIAUX=TZIZWYVVGLXXFV-FLRHRWPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149042 SCANS=19318 57.069752 36.179001 71.085327 36.070999 99.080276 100.0 293.153137 4.214 311.166718 6.558 321.149658 7.371 339.160217 13.577 357.170654 7.007 397.203613 13.363 415.213654 25.695999 END IONS BEGIN IONS TITLE=CCMSLIB00010149043 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149043 SCANS=19319 42.033863 0.898 50.015125 0.459 51.022949 5.234 52.01823 0.353 52.0308 0.316 53.002197 0.874 53.038589 0.708 55.017857 0.854 61.678947 0.838 61.682972 0.991 67.041618 0.461 72.044388 3.42 72.98394 3.878 74.015053 0.699 75.022903 0.666 76.018044 0.39 77.002167 1.171 78.033775 10.427 79.041542 1.701 80.013023 2.63 82.028725 1.524 86.999542 12.075 89.038544 0.649 91.02903 1.807 93.044685 1.162 96.044365 4.446 99.022926 2.09 100.01815 0.817 100.030716 0.412 100.978813 0.7 102.010681 1.005 106.028656 0.5 107.023949 1.428 109.039696 4.349 111.994812 0.893 114.01046 7.387 117.057266 0.488 120.055573 3.339 121.03968 0.999 122.071342 9.477 125.015343 1.965 125.034492 1.645 126.033791 0.955 127.041618 3.309 129.010635 0.642 129.021515 5.935 130.005402 2.437 134.999557 0.427 135.018921 3.598 137.015259 2.113 137.034653 1.295 138.010468 1.973 138.994568 5.446 139.005905 0.649 140.049454 0.743 142.005508 3.966 143.045029 0.433 144.044357 0.514 144.992355 0.837 148.050583 2.367 149.034607 0.987 149.707596 0.311 149.710052 0.389 149.713547 1.045 149.716476 2.132 149.719269 0.924 149.721619 0.455 149.724274 0.332 150.066345 5.882 151.050323 6.618 152.026352 0.734 153.029388 0.684 153.065887 2.78 154.039993 1.06 154.065033 0.618 157.016403 3.025 158.024338 2.916 159.032364 0.972 162.010651 11.948 163.005722 1.043 163.018539 3.165 164.026352 15.794 164.045364 0.574 164.049606 0.755 165.053375 0.316 166.061325 11.482 167.045166 1.18 169.016556 12.183 170.000427 1.032 170.06012 0.336 173.517151 0.763 173.522293 1.471 173.524796 1.475 173.527328 0.466 173.529648 1.124 174.010681 0.796 176.026855 1.392 176.045624 5.604 178.061157 2.458 179.060394 0.471 180.021317 11.78 180.068314 0.337 181.076065 1.313 184.003571 4.338 185.011566 5.613 188.011169 17.040001 188.026443 0.895 189.021378 1.002 190.005615 24.91 191.013626 0.698 192.068314 0.603 194.05603 1.073 195.055145 1.357 199.027191 14.549 201.021515 1.485 203.037445 0.809 205.072342 1.725 207.087967 14.488 208.016617 0.858 209.011078 0.609 209.071106 2.656 209.987228 0.671 213.021622 1.985 215.037384 2.549 216.04509 1.858 217.05304 1.225 219.03241 12.779 221.067535 2.016 223.050674 4.707 229.016739 26.282 229.036606 0.654 231.03241 42.486 233.067245 20.882 234.066681 0.948 235.074005 0.338 235.079941 0.847 235.083145 3.975 235.990387 6.266 236.082413 0.889 236.998795 0.942 242.023651 1.444 242.048477 2.493 243.032089 2.489 244.03978 3.45 244.06427 7.059 245.048157 2.878 246.055527 2.007 247.061157 0.861 251.014771 0.675 251.077713 37.818001 254.023666 1.228 256.027557 1.775 257.011566 9.204 258.019592 6.478 258.052155 0.606 262.085815 1.928 263.068237 1.574 263.985901 1.584 264.077179 2.671 267.044312 0.64 269.058289 0.902 270.043518 4.97 271.051605 3.519 272.059143 3.285 275.093842 1.417 275.114502 1.142 277.073456 2.403 278.981293 1.333 279.009125 100.0 279.026642 0.406 279.082947 0.833 281.024963 7.924 284.059235 1.218 286.038452 0.876 288.064911 1.085 291.088379 3.003 292.096558 1.897 293.024414 1.425 293.103729 1.534 293.124939 4.223 294.112549 1.274 298.038147 2.188 299.046326 1.092 311.034454 0.723 313.0513 0.89 315.090424 0.604 320.035339 2.784 321.098541 5.98 327.064911 6.438 328.119965 0.651 329.045593 0.888 329.080353 50.282001 338.101135 1.47 341.045441 0.679 344.054565 0.956 345.07428 0.988 354.074463 0.794 355.059479 8.241 356.067322 9.937 356.114929 0.884 371.127991 1.501 373.071136 8.066 413.138428 0.703 441.130707 0.82 442.138947 0.711 449.112823 0.906 477.10733 2.029 478.114807 0.792 485.088745 3.444 513.083252 8.722 555.130615 47.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010149044 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149044 SCANS=19320 61.678947 0.838 61.682972 0.991 72.044388 3.42 72.984177 0.878 78.033974 1.018 82.028763 1.524 86.999672 0.925 93.044701 1.005 96.044449 4.446 102.010681 1.005 107.024002 0.621 109.039696 4.349 114.010498 5.474 120.055611 3.339 121.039719 0.999 122.071342 9.477 125.015388 1.965 127.041862 1.133 129.010635 0.642 129.021515 5.935 130.005493 1.607 135.019043 2.28 137.015259 2.113 137.034653 1.295 138.010559 1.521 138.994598 5.446 139.006042 0.649 142.00563 3.966 148.050644 2.367 149.034698 0.987 150.066345 5.882 151.050323 6.618 152.026352 0.734 153.065994 2.78 157.016403 3.025 158.024338 2.916 159.032364 0.972 162.010666 11.948 163.018539 3.165 164.026352 15.794 166.06134 11.482 167.045197 1.18 169.016556 12.183 170.000427 1.032 173.517151 0.763 173.521805 1.471 173.529648 1.124 174.010864 0.701 176.026855 1.392 176.045792 5.604 178.061188 2.458 180.021408 11.78 184.003571 4.338 185.011566 5.613 188.011169 17.040001 188.026688 0.895 189.021378 1.002 190.005646 24.91 191.013626 0.698 194.056046 1.073 195.055145 1.357 199.027191 14.549 201.02153 1.485 203.037445 0.809 205.072601 1.725 207.087967 14.488 208.016617 0.858 209.011078 0.609 209.071136 0.906 213.021622 1.985 215.037567 2.549 216.045135 1.501 217.05304 1.225 219.03241 12.779 221.067535 2.016 223.050674 4.707 229.016754 26.282 229.036606 0.654 231.032425 42.486 233.067398 20.882 234.066956 0.948 235.079941 0.847 235.083145 3.975 236.082413 0.889 236.999283 0.942 242.023651 1.444 242.048477 2.493 243.032028 2.489 244.039459 3.45 244.06427 7.059 245.048157 2.878 246.055527 2.007 247.061157 0.861 251.015564 0.675 251.077835 37.818001 254.023666 1.228 256.027557 1.775 257.011566 9.204 258.019592 6.478 258.052155 0.606 262.085815 1.928 263.068237 1.574 263.986908 0.884 264.077179 2.671 267.044312 0.64 269.058289 0.902 270.043518 4.97 271.051605 3.519 272.059143 3.285 275.093842 1.417 275.114502 1.142 277.073456 2.403 278.981293 1.333 279.009308 100.0 279.082947 0.833 281.024994 7.924 284.059235 1.218 286.038452 0.876 288.064911 1.085 291.088379 3.003 292.096558 1.897 293.024414 1.425 293.103729 1.534 293.124939 4.223 294.112549 1.274 298.038147 2.188 299.046326 1.092 311.034454 0.723 313.0513 0.89 315.090424 0.604 320.035339 2.784 321.098541 5.98 327.064911 6.438 328.119965 0.651 329.045593 0.888 329.080505 50.282001 338.101135 1.47 341.045441 0.679 344.054565 0.956 345.07428 0.988 354.074463 0.794 355.059479 8.241 356.067322 9.937 356.114929 0.884 371.127991 1.501 373.071136 8.066 413.138428 0.703 441.130707 0.82 442.138947 0.711 449.112823 0.906 477.10733 2.029 478.114807 0.792 485.088745 3.444 513.083252 8.722 555.130615 47.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010149045 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149045 SCANS=19321 72.044403 3.783 72.984177 0.971 78.033974 1.126 82.028763 1.686 86.999672 1.023 93.044701 1.112 96.044441 4.918 102.010681 1.112 107.024002 0.687 109.039703 4.81 114.010498 6.054 120.055611 3.693 121.039719 1.105 122.071342 10.482 125.015404 2.173 127.041862 1.253 129.010635 0.71 129.021515 6.565 130.005493 1.778 135.019043 2.521 137.015259 2.338 137.034653 1.432 138.010559 1.683 138.994583 6.023 139.006042 0.718 142.00563 4.386 148.050644 2.618 149.034698 1.092 150.066284 6.059 151.050369 7.32 152.026352 0.811 153.065994 3.075 157.01651 1.707 158.024368 3.225 162.010666 13.216 163.018539 3.5 164.026352 17.469999 166.06131 12.7 167.045197 1.305 169.016541 13.475 170.00032 1.082 173.521194 1.627 174.010864 0.775 176.026855 1.54 176.045715 6.199 178.061203 2.718 180.021378 13.029 184.003571 4.798 185.011536 6.208 188.011124 15.387 188.026688 0.99 189.021378 1.108 190.005615 27.551001 191.013626 0.772 194.056046 1.187 195.055145 1.501 199.027145 16.091999 201.02153 1.642 203.037445 0.895 205.072449 1.907 207.08757 3.912 208.016617 0.949 209.011078 0.673 209.071136 1.002 213.021622 2.196 215.037567 2.819 216.045135 1.66 217.05304 1.354 219.032394 14.134 223.050674 5.206 229.016708 29.069 229.036606 0.724 231.032364 46.992001 233.067337 11.761 234.066956 1.048 235.079941 0.937 236.082413 0.983 236.999283 1.041 242.023651 1.597 242.048553 2.757 243.032028 2.753 244.039459 3.816 244.064301 7.807 245.047897 3.184 246.055496 1.366 247.061157 0.953 251.015564 0.747 251.077744 19.339001 254.023666 1.359 256.027496 1.963 257.011597 10.18 258.01947 7.164 258.052155 0.671 262.085815 2.132 263.068237 1.741 263.986908 0.977 264.077179 2.954 267.044312 0.708 269.058289 0.998 270.043182 5.497 271.051361 3.892 272.059052 3.33 275.093842 1.567 277.073456 2.657 279.009186 100.0 279.082947 0.922 281.025024 4.238 284.05899 1.347 286.038605 0.969 288.064911 1.2 291.088379 3.321 292.095947 2.098 293.024261 1.361 293.103729 1.697 294.112335 1.164 298.038483 2.421 299.046051 1.208 311.034454 0.8 313.0513 0.985 315.090424 0.668 320.034973 1.373 321.09845 6.614 327.064667 5.013 328.119965 0.72 329.080231 8.598 338.101105 0.762 341.045441 0.751 344.054047 0.846 355.0578 1.273 356.066742 3.598 356.114929 0.977 373.071381 2.715 END IONS BEGIN IONS TITLE=CCMSLIB00010149046 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149046 SCANS=19322 61.678947 1.781 61.682972 2.106 173.52124 2.849 173.529648 2.39 233.065414 2.258 293.124725 5.745 329.079742 5.473 513.08313 13.218 555.130615 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149047 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149047 SCANS=19323 72.044334 0.851 96.044502 0.662 109.03965 1.024 122.071335 3.968 125.015358 0.718 129.0215 2.728 138.994614 4.248 150.066406 5.882 151.050201 2.045 153.06601 0.93 157.016357 3.025 158.024292 2.069 159.032364 0.972 164.026352 9.117 166.061386 5.296 169.016571 4.47 170.000534 1.032 173.517151 0.763 173.523041 1.33 176.046143 1.221 178.061127 0.999 180.021866 0.992 185.011658 2.418 188.0112 17.040001 190.005692 17.822001 199.027252 10.188 205.072891 0.841 207.088058 14.488 219.032578 1.304 221.067535 2.016 229.016861 10.177 231.032639 11.502 233.067535 20.882 235.083145 3.975 242.048264 0.976 244.064224 3.385 245.048584 1.758 246.055542 2.007 251.077881 37.818001 256.02771 0.671 257.011475 3.205 258.020569 0.84 270.044342 2.142 271.052917 0.662 272.059235 3.285 275.114502 1.142 278.981293 1.333 279.009399 100.0 281.024963 7.924 284.05957 0.854 286.0383 0.806 292.097565 1.114 293.024536 1.425 293.125092 4.223 294.112732 1.274 298.037567 1.221 299.046661 0.824 320.035492 2.784 321.098694 4.181 327.065063 6.438 329.045593 0.888 329.080597 50.282001 338.101166 1.47 344.054993 0.956 345.07428 0.988 354.074463 0.794 355.059723 8.241 356.067505 9.937 371.127991 1.501 373.071075 8.066 413.138428 0.703 441.130707 0.82 442.138947 0.711 449.112823 0.906 477.10733 2.029 478.114807 0.792 485.088745 3.444 513.083313 8.722 END IONS BEGIN IONS TITLE=CCMSLIB00010149048 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149048 SCANS=19324 72.044403 3.783 72.984177 0.971 78.033974 1.126 82.028763 1.686 86.999672 1.023 93.044701 1.112 96.044441 4.918 102.010681 1.112 107.024002 0.687 109.039703 4.81 114.010498 6.054 120.055611 3.693 121.039719 1.105 122.071342 10.482 125.015404 2.173 127.041862 1.253 129.010635 0.71 129.021515 6.565 130.005493 1.778 135.019043 2.521 137.015259 2.338 137.034653 1.432 138.010559 1.683 138.994583 6.023 139.006042 0.718 142.00563 4.386 148.050644 2.618 149.034698 1.092 150.066284 6.059 151.050369 7.32 152.026352 0.811 153.065994 3.075 157.01651 1.707 158.024368 3.225 162.010666 13.216 163.018539 3.5 164.026352 17.469999 166.06131 12.7 167.045197 1.305 169.016541 13.475 170.00032 1.082 173.520233 1.415 174.010864 0.775 176.026855 1.54 176.045715 6.199 178.061203 2.718 180.021378 13.029 184.003571 4.798 185.011536 6.208 188.011124 15.387 188.026688 0.99 189.021378 1.108 190.005615 27.551001 191.013626 0.772 194.056046 1.187 195.055145 1.501 199.027145 16.091999 201.02153 1.642 203.037445 0.895 205.072449 1.907 207.08757 3.912 208.016617 0.949 209.011078 0.673 209.071136 1.002 213.021622 2.196 215.037567 2.819 216.045135 1.66 217.05304 1.354 219.032394 14.134 223.050674 5.206 229.016708 29.069 229.036606 0.724 231.032364 46.992001 233.067337 11.761 234.066956 1.048 235.079941 0.937 236.082413 0.983 236.999283 1.041 242.023651 1.597 242.048553 2.757 243.032028 2.753 244.039459 3.816 244.064301 7.807 245.047897 3.184 246.055496 1.366 247.061157 0.953 251.015564 0.747 251.077744 19.339001 254.023666 1.359 256.027496 1.963 257.011597 10.18 258.01947 7.164 258.052155 0.671 262.085815 2.132 263.068237 1.741 263.986908 0.977 264.077179 2.954 267.044312 0.708 269.058289 0.998 270.043182 5.497 271.051361 3.892 272.059052 3.33 275.093842 1.567 277.073456 2.657 279.009186 100.0 279.082947 0.922 281.025024 4.238 284.05899 1.347 286.038605 0.969 288.064911 1.2 291.088379 3.321 292.095947 2.098 293.024261 1.361 293.103729 1.697 294.112335 1.164 298.038483 2.421 299.046051 1.208 311.034454 0.8 313.0513 0.985 315.090424 0.668 320.034973 1.373 321.09845 6.614 327.064667 5.013 328.119965 0.72 329.080231 8.598 338.101105 0.762 341.045441 0.751 344.054047 0.846 355.0578 1.273 356.066742 3.598 356.114929 0.977 373.071381 2.715 END IONS BEGIN IONS TITLE=CCMSLIB00010149049 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149049 SCANS=19325 61.678947 1.781 61.682972 2.106 173.52124 2.849 233.065414 2.258 293.124725 5.745 329.079742 5.473 513.08313 13.218 555.130615 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149050 PEPMASS=555.131 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=MCE-DRUG NAME=Siremadlin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1 INCHIAUX=AGBSXNCBIWWLHD-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149050 SCANS=19326 72.044334 0.851 96.044502 0.662 109.03965 1.024 122.071335 3.968 125.015358 0.718 129.0215 2.728 138.994614 4.248 150.066406 5.882 151.050201 2.045 153.06601 0.93 157.016357 3.025 158.024292 2.069 159.032364 0.972 164.026352 9.117 166.061386 5.296 169.016571 4.47 170.000534 1.032 173.517151 0.763 176.046143 1.221 178.061127 0.999 180.021866 0.992 185.011658 2.418 188.0112 17.040001 190.005692 17.822001 199.027252 10.188 205.072891 0.841 207.088058 14.488 219.032578 1.304 221.067535 2.016 229.016861 10.177 231.032639 11.502 233.067535 20.882 235.083145 3.975 242.048264 0.976 244.064224 3.385 245.048584 1.758 246.055542 2.007 251.077881 37.818001 256.02771 0.671 257.011475 3.205 258.020569 0.84 270.044342 2.142 271.052917 0.662 272.059235 3.285 275.114502 1.142 278.981293 1.333 279.009399 100.0 281.024963 7.924 284.05957 0.854 286.0383 0.806 292.097565 1.114 293.024536 1.425 293.125092 4.223 294.112732 1.274 298.037567 1.221 299.046661 0.824 320.035492 2.784 321.098694 4.181 327.065063 6.438 329.045593 0.888 329.080566 50.282001 338.101166 1.47 344.054993 0.956 345.07428 0.988 354.074463 0.794 355.059723 8.241 356.067505 9.937 371.127991 1.501 373.071075 8.066 413.138428 0.703 441.130707 0.82 442.138947 0.711 449.112823 0.906 477.10733 2.029 478.114807 0.792 485.088745 3.444 513.083313 8.722 END IONS BEGIN IONS TITLE=CCMSLIB00010149056 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149056 SCANS=19332 41.038635 1.692 43.017876 2.141 43.05426 1.45 49.028351 0.513 49.030346 0.399 53.002201 1.638 55.017868 0.566 55.054256 1.378 57.063114 0.56 57.069843 100.0 57.072571 1.61 57.076401 0.853 63.022797 0.327 65.038498 1.298 67.054115 0.701 69.033493 0.508 69.069794 0.538 71.080925 0.523 71.085403 22.722 74.014931 0.261 77.038406 0.525 78.046234 0.878 79.054108 1.617 81.069794 3.009 85.064575 1.689 87.022774 0.693 89.038567 0.278 91.054131 3.376 93.069786 2.235 95.049088 1.185 95.085472 1.105 97.064682 0.769 98.014992 0.451 99.080292 48.93 101.059723 0.51 102.04628 0.561 103.054108 0.855 104.061829 0.864 105.069778 3.767 107.049026 1.484 107.085381 2.499 109.064835 2.407 111.02282 0.478 115.0541 1.066 117.069847 1.284 119.085472 5.214 121.064743 12.714 122.015076 0.338 123.08049 0.827 125.059685 0.682 126.046265 1.064 126.091354 1.874 128.061844 0.634 129.069885 1.093 131.049026 2.099 131.085571 1.636 132.056915 3.328 133.064865 1.722 133.101013 0.719 135.080383 4.181 136.014175 0.786 139.054398 0.524 139.075562 0.869 141.069824 0.366 143.085464 1.643 144.102005 1.243 145.064835 2.736 145.101059 2.219 147.080353 28.698 149.095978 1.119 149.711975 0.707 149.714844 1.497 149.717422 1.559 150.04628 2.336 151.054138 0.433 152.061935 6.484 153.069778 0.519 155.085709 1.055 157.085693 7.602 157.100998 1.099 158.072556 1.8 159.080399 3.063 161.096008 4.075 163.075317 1.116 163.111786 0.535 165.069748 0.554 165.090851 2.442 167.085297 0.57 169.101593 0.786 171.08046 10.409 173.096176 7.872 173.517075 0.514 173.521545 0.972 173.523834 1.005 173.526031 0.802 173.529999 0.82 175.111816 0.49 178.077408 0.436 179.085464 1.271 179.10643 1.066 181.102036 0.714 182.071777 5.877 183.080383 0.634 185.096161 2.017 187.111603 0.736 189.069519 0.393 190.07753 0.473 191.085419 0.311 191.106262 0.573 192.093109 0.353 193.101044 0.71 194.072464 0.268 195.080551 1.436 195.116882 1.034 196.088104 1.388 197.0961 4.098 199.111694 2.879 201.127213 0.446 202.077621 0.282 204.093658 0.535 205.101349 1.438 207.080246 0.274 208.088303 2.12 209.096222 3.027 209.133072 0.581 210.104218 2.169 211.111801 2.522 213.090988 0.611 213.127563 1.129 215.106079 0.617 216.093292 0.337 219.080139 0.399 219.117035 0.788 221.096191 1.801 221.132797 0.581 222.104187 2.963 223.111801 5.936 224.119751 2.12 225.127335 2.581 227.143661 0.846 231.116684 0.255 233.095825 0.471 234.104126 0.571 235.111725 1.223 236.120087 0.586 237.07785 1.292 237.090012 0.504 237.127396 7.882 237.153198 0.472 238.062225 1.442 239.143036 6.403 245.096191 0.759 247.111359 0.86 248.119827 0.835 249.127243 1.065 251.106308 0.439 251.142929 1.812 253.123383 0.52 256.071808 22.91 259.11203 1.243 260.11911 0.792 261.127625 0.753 263.142761 4.002 264.150696 0.552 265.122803 0.908 265.158508 8.281 266.166779 0.668 267.174194 1.186 273.127045 0.681 274.135712 1.378 277.158539 0.934 279.138031 3.001 279.174377 10.224 281.152649 0.636 283.169281 1.455 285.185028 0.632 289.158813 13.884 295.169128 1.244 297.184998 1.872 307.169189 33.208 325.179657 31.006001 343.189667 2.221 363.144348 1.688 381.155304 10.254 405.242798 1.265 423.252533 4.163 441.263 26.952 459.273041 2.341 END IONS BEGIN IONS TITLE=CCMSLIB00010149057 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149057 SCANS=19333 41.038662 1.692 43.017899 2.141 43.054283 1.45 49.027874 0.513 49.030346 0.399 53.002201 1.638 55.017868 0.566 55.054256 1.378 57.063114 0.56 57.069851 100.0 57.072571 1.61 57.076401 0.853 67.054131 0.701 69.033562 0.508 69.069794 0.538 71.080925 0.523 71.085403 22.722 79.054138 1.617 81.069801 3.009 85.064575 1.689 91.054222 3.079 93.069809 2.235 95.049194 0.954 95.085472 1.105 97.064697 0.769 99.080292 48.93 101.059807 0.51 105.069824 3.767 107.049095 0.634 107.085373 2.499 109.064835 2.407 117.069984 1.284 119.085518 5.214 121.064781 12.714 123.080544 0.827 125.059731 0.682 126.091354 1.874 128.06189 0.538 129.070099 1.093 131.085663 1.636 132.057114 0.927 133.064957 1.722 133.101013 0.719 135.080444 4.181 136.014175 0.786 139.075775 0.869 143.08551 1.643 144.102005 1.243 145.064926 2.736 145.101089 2.219 147.080399 28.698 149.095993 1.119 149.712402 0.707 149.716309 0.798 149.719849 0.623 155.085754 1.055 157.085724 7.602 157.100967 1.099 158.072647 1.8 159.080505 3.063 161.096069 4.075 163.075317 1.116 163.111786 0.535 165.090866 2.442 167.085205 0.57 169.101593 0.786 171.080505 10.409 173.096237 7.872 173.517075 0.514 173.521713 0.972 173.529999 0.82 175.111816 0.49 179.085526 1.271 179.10643 1.066 181.102036 0.714 182.071716 5.877 183.080414 0.634 185.096252 2.017 187.111496 0.736 191.106262 0.573 193.101044 0.71 195.080887 1.436 195.116882 1.034 196.088135 1.388 197.096191 4.098 199.111801 2.879 201.127213 0.446 204.093658 0.535 205.101578 1.438 208.088394 2.12 209.096405 3.027 209.133072 0.581 210.10437 2.169 211.111847 2.522 213.090988 0.611 213.127563 1.129 215.106003 0.617 219.117035 0.788 221.096329 1.801 221.132797 0.581 222.104401 2.963 223.111893 5.936 224.119781 2.12 225.127396 2.581 227.143661 0.846 234.104248 0.571 235.111771 1.223 236.120224 0.586 237.07785 1.292 237.089386 0.504 237.127457 7.882 237.153198 0.472 238.062225 1.442 239.143082 6.403 245.096252 0.759 247.111313 0.86 248.11998 0.835 249.127151 1.065 251.14296 1.812 253.123383 0.52 256.071808 22.91 259.112305 1.243 260.11911 0.792 261.12796 0.753 263.1427 4.002 264.150665 0.552 265.123077 0.908 265.158508 8.281 266.166992 0.668 267.174164 1.186 273.127045 0.681 274.135986 1.378 277.158539 0.934 279.138153 3.001 279.174438 10.224 281.152649 0.636 283.169281 1.455 285.185028 0.632 289.158844 13.884 295.169128 1.244 297.184998 1.872 307.169281 33.208 325.179688 31.006001 343.189636 2.221 363.144348 1.688 381.155304 10.254 405.242798 1.265 423.252533 4.163 441.26297 26.952 459.273041 2.341 END IONS BEGIN IONS TITLE=CCMSLIB00010149058 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149058 SCANS=19334 41.038662 1.692 43.017933 2.141 43.054283 1.45 53.002201 1.638 55.017868 0.566 55.054256 1.378 57.063114 0.56 57.069859 100.0 57.072571 1.61 57.076401 0.853 67.054131 0.701 69.033562 0.508 71.085449 22.722 79.054138 1.617 81.069801 3.009 91.054222 3.079 93.069809 2.235 95.049194 0.954 95.085434 1.105 97.064606 0.769 99.080414 13.132 105.069824 3.767 107.049095 0.634 107.085434 2.499 109.064873 2.407 117.069984 1.284 119.085571 5.214 121.064804 12.714 123.080513 0.827 125.05999 0.528 126.091354 1.874 128.06189 0.538 129.070099 1.093 131.085663 1.636 132.057114 0.927 133.064957 1.722 133.100845 0.719 135.080536 4.181 136.014175 0.786 143.08551 1.643 144.101898 1.243 145.064926 2.736 145.101166 2.219 147.080521 28.698 149.095993 0.553 149.716309 0.798 155.085754 1.055 157.101166 1.099 158.072647 1.8 159.080475 3.063 161.096222 2.588 163.075729 0.656 165.091156 0.714 167.085205 0.57 169.101593 0.786 171.080582 10.409 173.096313 7.872 173.520859 0.637 173.529602 0.776 175.111816 0.49 179.085526 1.271 181.102036 0.714 182.071716 5.877 183.080414 0.634 185.096436 2.017 187.111954 0.698 193.101044 0.71 195.080887 1.436 195.116882 1.034 196.088135 1.388 197.096176 4.098 199.111847 2.174 204.093658 0.535 205.101578 1.438 208.088394 2.12 209.096344 3.027 209.133072 0.581 210.10437 2.169 211.111923 2.522 213.128067 0.621 219.117035 0.788 221.096252 1.801 221.132797 0.581 222.104401 2.963 223.111984 5.227 224.119781 2.12 225.127518 1.351 234.104248 0.571 235.112183 1.128 236.120224 0.586 237.07785 1.292 237.127731 4.036 238.062225 1.442 239.143326 4.653 245.096252 0.759 247.111664 0.68 248.11998 0.835 249.12767 0.83 251.14325 1.812 256.071777 22.91 259.112305 1.243 260.11911 0.792 261.127777 0.604 263.142517 0.517 264.150665 0.552 265.159119 1.088 266.166992 0.668 273.127045 0.681 274.135986 1.378 289.159637 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010149059 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149059 SCANS=19335 43.017696 2.123 49.027813 1.546 49.030346 1.2 57.06966 21.273001 71.085167 21.82 85.064453 4.179 97.064598 1.345 99.080086 85.439003 101.059563 1.394 119.08503 1.364 121.064499 4.17 133.100891 1.211 135.080139 4.285 139.075943 1.298 145.100967 1.232 147.080063 50.484001 149.095337 2.061 157.085449 20.138 157.100449 1.294 159.080276 1.87 161.095673 8.73 163.074997 2.608 165.090729 5.702 171.080215 10.389 173.095947 10.887 173.521912 2.927 173.530365 2.47 179.10614 1.803 185.095566 2.374 187.111145 1.307 197.096146 3.712 199.11171 6.422 211.111465 4.636 213.127304 2.619 221.09639 3.946 223.111557 13.618 225.127213 4.567 227.143616 1.258 235.111542 3.682 237.127167 16.372999 237.153076 1.422 239.142654 12.457 247.110672 1.45 249.126984 1.4 263.142242 8.661 265.122864 2.585 265.158173 19.917 267.174072 3.571 277.158569 2.003 279.137909 8.77 279.174286 30.613001 281.152191 1.522 283.169373 4.383 289.158661 38.369999 295.168793 3.538 297.184845 5.045 307.169128 100.0 325.179596 93.369003 343.189453 6.689 363.143005 1.942 381.155243 30.878 405.241882 3.809 423.252502 12.537 441.262909 81.161003 459.273041 7.048 END IONS BEGIN IONS TITLE=CCMSLIB00010149060 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149060 SCANS=19336 43.017952 2.371 49.027943 0.947 57.069878 31.969 69.069794 1.099 71.080925 1.069 71.085442 30.834 85.064674 3.451 95.085579 0.895 97.064857 1.379 99.080376 100.0 101.060028 1.043 107.085114 1.13 109.064667 1.123 119.085472 1.964 121.064827 4.781 123.080589 1.098 125.059532 1.393 133.101257 1.311 135.080475 5.136 139.075684 1.775 144.102173 1.797 145.100876 1.278 147.08049 50.352001 149.096405 2.288 149.712402 1.444 149.719849 1.273 157.085953 15.536 159.080688 2.272 161.096237 8.328 163.075317 2.281 163.111786 1.094 165.090881 4.991 171.080536 10.863 173.096298 12.306 173.517075 1.05 173.522095 1.824 179.106583 2.178 185.09642 2.212 187.111282 1.504 191.106262 1.172 197.096252 4.023 199.111816 5.884 201.127213 0.911 209.096863 0.918 211.112045 4.043 213.090988 1.249 213.127472 2.308 215.106003 1.261 221.09639 3.047 223.112076 12.132 225.127426 5.274 227.143677 1.73 235.111618 2.319 237.089386 1.031 237.127533 16.108999 237.153336 0.905 239.143188 13.087 247.111404 1.758 249.126831 2.177 251.14209 1.259 253.123383 1.063 256.07196 4.965 261.128113 1.54 263.143066 8.178 265.123291 1.855 265.158691 16.924999 267.174255 2.225 277.158508 1.909 279.138397 6.133 279.174591 20.896 281.153015 1.301 283.169128 2.216 285.185028 1.291 289.158997 28.375 295.169434 2.542 297.18515 3.826 307.169495 57.806999 325.179871 42.803001 343.189819 4.027 363.144867 3.449 381.155365 16.976999 405.244141 1.762 423.252563 4.892 441.263062 30.52 END IONS BEGIN IONS TITLE=CCMSLIB00010149061 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149061 SCANS=19337 41.038662 1.692 43.017933 2.141 43.054283 1.45 53.002201 1.638 55.017868 0.566 55.054256 1.378 57.063114 0.56 57.06987 100.0 57.072571 1.61 57.076401 0.853 67.054131 0.701 69.033562 0.508 71.085457 22.722 79.054138 1.617 81.069801 3.009 91.054222 3.079 93.069809 2.235 95.049194 0.954 95.085434 1.105 97.064606 0.769 99.080421 13.132 105.069824 3.767 107.049095 0.634 107.085434 2.499 109.064873 2.407 117.069984 1.284 119.085571 5.214 121.064804 12.714 123.080513 0.827 125.05999 0.528 126.091354 1.874 128.06189 0.538 129.070099 1.093 131.085663 1.636 132.057114 0.927 133.064957 1.722 133.100845 0.719 135.080536 4.181 136.014175 0.786 143.08551 1.643 144.101898 1.243 145.064926 2.736 145.101166 2.219 147.080521 28.698 149.095993 0.553 155.085754 1.055 157.101166 1.099 158.072647 1.8 159.080475 3.063 161.096222 2.588 163.075729 0.656 165.091156 0.714 167.085205 0.57 169.101593 0.786 171.080597 10.409 173.096313 7.872 173.529602 0.776 175.111816 0.49 179.085526 1.271 181.102036 0.714 182.071716 5.877 183.080414 0.634 185.096436 2.017 187.111954 0.698 193.101044 0.71 195.080887 1.436 195.116882 1.034 196.088135 1.388 197.096176 4.098 199.111847 2.174 204.093658 0.535 205.101578 1.438 208.088394 2.12 209.096344 3.027 209.133072 0.581 210.10437 2.169 211.111923 2.522 213.128067 0.621 219.117035 0.788 221.096252 1.801 221.132797 0.581 222.104401 2.963 223.111984 5.227 224.119781 2.12 225.127518 1.351 234.104248 0.571 235.112183 1.128 236.120224 0.586 237.07785 1.292 237.127731 4.036 238.062225 1.442 239.143326 4.653 245.096252 0.759 247.111664 0.68 248.11998 0.835 249.12767 0.83 251.14325 1.812 256.071777 22.91 259.112305 1.243 260.11911 0.792 261.127777 0.604 263.142517 0.517 264.150665 0.552 265.159119 1.088 266.166992 0.668 273.127045 0.681 274.135986 1.378 289.159637 1.073 END IONS BEGIN IONS TITLE=CCMSLIB00010149062 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149062 SCANS=19338 43.017696 2.123 49.027813 1.546 49.030346 1.2 57.06966 21.273001 71.085167 21.82 85.064453 4.179 97.064598 1.345 99.080086 85.439003 101.059563 1.394 119.08503 1.364 121.064499 4.17 133.100891 1.211 135.080139 4.285 139.075943 1.298 145.100967 1.232 147.080063 50.484001 149.095337 2.061 157.085449 20.138 157.100449 1.294 159.080276 1.87 161.095673 8.73 163.074997 2.608 165.090729 5.702 171.080215 10.389 173.095947 10.887 173.521912 2.927 179.10614 1.803 185.095566 2.374 187.111145 1.307 197.096146 3.712 199.11171 6.422 211.111465 4.636 213.127304 2.619 221.09639 3.946 223.111557 13.618 225.127213 4.567 227.143616 1.258 235.111542 3.682 237.127167 16.372999 237.153076 1.422 239.142654 12.457 247.110672 1.45 249.126984 1.4 263.142242 8.661 265.122864 2.585 265.158173 19.917 267.174072 3.571 277.158569 2.003 279.137909 8.77 279.174286 30.613001 281.152191 1.522 283.169373 4.383 289.158661 38.369999 295.168793 3.538 297.184845 5.045 307.169128 100.0 325.179565 93.369003 343.189453 6.689 363.143005 1.942 381.155243 30.878 405.241882 3.809 423.252502 12.537 441.262848 81.161003 459.273041 7.048 END IONS BEGIN IONS TITLE=CCMSLIB00010149063 PEPMASS=459.274 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=MCE-DRUG NAME=prednisolone tebutate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 INCHIAUX=HUMXXHTVHHLNRO-KAJVQRHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149063 SCANS=19339 43.017952 2.371 49.027943 0.947 57.069878 31.969 69.069794 1.099 71.080925 1.069 71.085442 30.834 85.064674 3.451 95.085579 0.895 97.064857 1.379 99.080383 100.0 101.060028 1.043 107.085114 1.13 109.064667 1.123 119.085472 1.964 121.064827 4.781 123.080589 1.098 125.059532 1.393 133.101257 1.311 135.080475 5.136 139.075684 1.775 144.102173 1.797 145.100876 1.278 147.08049 50.352001 149.096405 2.288 149.719849 1.273 157.085953 15.536 159.080688 2.272 161.096237 8.328 163.075317 2.281 163.111786 1.094 165.090881 4.991 171.080536 10.863 173.096298 12.306 173.522095 1.824 179.106583 2.178 185.09642 2.212 187.111282 1.504 191.106262 1.172 197.096252 4.023 199.111816 5.884 201.127213 0.911 209.096863 0.918 211.112045 4.043 213.090988 1.249 213.127472 2.308 215.106003 1.261 221.09639 3.047 223.112076 12.132 225.127426 5.274 227.143677 1.73 235.111618 2.319 237.089386 1.031 237.127533 16.108999 237.153336 0.905 239.143188 13.087 247.111404 1.758 249.126831 2.177 251.14209 1.259 253.123383 1.063 256.07196 4.965 261.128113 1.54 263.143066 8.178 265.123291 1.855 265.158691 16.924999 267.174255 2.225 277.158508 1.909 279.138397 6.133 279.174591 20.896 281.153015 1.301 283.169128 2.216 285.185028 1.291 289.158997 28.375 295.169434 2.542 297.18515 3.826 307.169495 57.806999 325.179901 42.803001 343.189819 4.027 363.144867 3.449 381.155365 16.976999 405.244141 1.762 423.252563 4.892 441.263062 30.52 END IONS BEGIN IONS TITLE=CCMSLIB00010149064 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149064 SCANS=19340 45.98719 0.817 51.022732 5.271 60.986217 6.551 61.01041 10.095 63.022678 12.087 65.038307 13.874 74.014931 1.1 75.022606 17.778 77.038246 4.654 78.996742 10.744 87.022743 1.518 89.038239 19.021 95.048828 2.678 97.007347 4.084 101.038239 3.085 103.054008 6.09 105.03331 1.631 106.991669 2.588 115.044731 0.776 115.053932 100.0 115.062172 1.425 119.048759 2.47 123.005516 0.773 123.976646 1.377 125.002312 1.939 127.054001 2.772 129.033203 49.865002 129.044601 2.411 139.000366 9.721 141.016052 1.652 141.987457 2.43 143.049011 38.785 145.064743 7.757 149.710052 0.86 149.711304 0.987 149.714401 1.418 149.717285 1.435 149.72049 0.998 150.046707 0.915 155.060287 5.312 157.010849 20.816999 166.995407 6.425 171.044189 63.534 173.51889 0.719 173.527451 0.962 185.006195 2.41 189.054535 2.476 194.990219 27.125999 202.077805 6.301 213.000824 1.264 215.085876 1.359 216.095108 1.227 217.101593 2.073 226.078247 2.08 227.085953 1.262 228.093903 1.323 273.091156 81.144997 END IONS BEGIN IONS TITLE=CCMSLIB00010149065 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149065 SCANS=19341 61.010506 1.428 78.996803 1.778 95.048965 1.208 97.007385 4.008 103.054008 7.506 105.03331 2.01 106.991669 3.19 115.054062 25.384001 123.005516 0.952 125.002312 2.39 127.054001 3.416 129.033325 20.086 139.00032 5.401 141.016052 2.036 143.049103 23.490999 145.064743 9.559 155.060287 6.546 157.010849 14.934 166.995407 7.918 171.044144 25.986 173.51889 0.887 173.527161 1.0 185.006195 2.97 189.054535 3.051 194.990219 33.429001 202.077805 7.766 213.000824 1.558 215.085876 1.675 216.095108 1.512 217.101593 2.554 226.078247 2.563 227.085953 1.555 228.093903 1.63 273.091156 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149066 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149066 SCANS=19342 61.010506 5.496 78.996803 6.843 95.048965 4.647 97.007385 15.423 103.054008 28.882999 105.03331 7.736 106.991669 12.275 115.054062 97.682999 123.005516 3.664 125.002312 9.197 127.054001 13.145 129.033325 77.292999 139.00032 20.784 141.016052 7.835 143.049103 90.400002 145.064743 36.785 155.060287 25.191 157.010849 57.469002 166.995438 30.469999 171.044144 100.0 173.51889 3.412 173.527161 3.847 185.006195 11.428 189.054535 11.741 202.077805 29.882999 215.085876 6.445 216.095108 5.819 217.101593 9.83 226.078247 9.864 227.085953 5.986 228.093903 6.274 273.091705 53.473999 END IONS BEGIN IONS TITLE=CCMSLIB00010149067 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149067 SCANS=19343 166.995316 1.751 194.990219 33.429001 213.000824 1.558 273.091064 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149068 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149068 SCANS=19344 61.010452 5.496 78.996773 6.843 95.048859 3.871 97.00737 15.423 103.054001 27.080999 105.03318 7.253 106.991638 12.275 115.054062 97.682999 125.00238 9.197 127.053993 13.145 129.033371 77.292999 139.00029 18.67 141.016327 4.787 143.049118 90.400002 145.064758 36.785 155.060349 25.191 157.01091 55.138 166.995514 30.469999 171.04425 100.0 173.51889 3.412 185.006149 11.428 189.054764 11.741 202.078033 26.378 215.086288 6.445 216.095108 5.819 217.101746 9.384 226.078522 9.864 227.085938 4.747 228.094101 6.274 273.092072 53.473999 END IONS BEGIN IONS TITLE=CCMSLIB00010149069 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149069 SCANS=19345 40.018085 0.32 41.038467 0.15 52.018017 1.206 54.033661 0.182 55.017654 0.961 63.022697 0.227 64.017899 17.084 64.021828 0.315 64.023941 0.348 65.038307 0.361 66.033524 1.145 67.053909 0.525 70.064842 0.097 72.983696 0.192 79.054062 0.192 81.044418 1.42 82.028419 4.151 82.064827 0.417 83.072754 0.089 84.044075 0.14 89.038254 0.574 90.046043 0.258 91.028748 4.795 92.036552 0.306 93.044411 2.0 98.999283 0.361 103.028717 0.13 107.047646 0.136 108.055283 0.356 109.03923 0.14 109.07579 0.098 117.03199 0.142 118.039658 43.742001 118.048828 0.629 118.05484 0.563 118.059067 0.374 118.065186 0.16 119.047699 1.15 120.055458 1.136 125.015076 3.998 126.046066 0.119 128.061798 0.468 129.069473 0.103 133.063461 0.654 134.058578 0.512 134.070786 0.1 135.066406 3.521 136.0504 3.026 141.069962 0.121 145.052231 0.093 145.064697 0.252 146.070724 0.11 147.030731 0.231 147.038818 0.684 147.044937 0.422 147.066391 100.0 147.076691 1.327 147.0802 0.099 147.088165 0.798 147.093811 0.784 147.101624 0.293 147.109299 0.173 148.074265 3.334 149.01532 0.227 149.082138 2.729 149.095917 0.097 149.708374 0.143 149.711746 0.181 149.71579 0.347 149.718445 0.18 149.722427 0.187 155.060654 0.149 156.093414 0.38 157.062988 0.108 157.076248 0.106 158.071121 0.126 159.066452 0.593 160.074341 0.621 161.08223 1.478 162.090134 0.135 163.031128 1.175 171.066238 0.118 172.074661 0.413 172.086838 0.1 173.082367 0.839 173.095764 0.134 173.519852 0.094 173.521866 0.14 173.525528 0.163 173.528168 0.117 174.089279 0.112 175.098373 0.395 180.058121 0.108 183.079636 0.197 184.087051 0.28 185.082306 0.591 187.097992 0.429 188.093231 0.771 190.12146 0.091 191.062363 0.537 199.098007 0.692 200.105804 1.001 201.070099 0.097 201.113647 15.273 202.1091 0.417 208.089066 0.144 213.114578 0.103 216.124924 1.14 217.132904 0.668 325.121979 20.763 325.212067 0.13 342.051636 0.152 342.148254 20.451 342.246796 0.126 END IONS BEGIN IONS TITLE=CCMSLIB00010149070 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149070 SCANS=19346 70.064842 0.097 79.054062 0.192 82.064842 0.417 83.072754 0.089 93.044533 0.396 107.048569 0.082 118.039841 5.96 118.050194 0.11 119.047722 1.15 120.055519 0.96 125.015152 3.998 128.06189 0.468 129.069473 0.103 133.063461 0.654 134.058578 0.512 134.070786 0.1 135.066528 3.521 136.050461 2.174 141.069962 0.121 145.052231 0.093 145.064697 0.252 146.070724 0.11 147.030731 0.231 147.038864 0.684 147.044937 0.422 147.066513 100.0 147.0802 0.099 147.088379 0.798 147.093979 0.784 147.1017 0.293 147.10939 0.173 148.074265 3.334 149.01532 0.227 149.082169 2.729 149.095917 0.097 155.060654 0.149 156.093414 0.38 157.062988 0.108 158.071075 0.126 159.066452 0.593 160.074341 0.621 161.08223 1.478 162.090134 0.135 163.031128 1.175 171.066238 0.118 172.074661 0.413 173.082382 0.839 173.095764 0.134 173.528183 0.104 174.089279 0.112 175.098373 0.395 180.058121 0.108 183.079636 0.197 184.087326 0.231 185.082443 0.591 187.097992 0.429 188.093231 0.771 190.12146 0.091 191.062363 0.537 199.098068 0.692 200.10582 1.001 201.070099 0.097 201.113693 15.273 202.1091 0.417 208.089066 0.144 213.114578 0.103 216.124924 1.14 217.132904 0.668 325.121979 20.763 325.212067 0.13 342.051636 0.152 342.148254 20.451 342.246796 0.126 END IONS BEGIN IONS TITLE=CCMSLIB00010149071 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149071 SCANS=19347 70.064842 0.105 79.053932 0.209 82.064842 0.452 83.072754 0.097 93.044533 0.43 107.048569 0.089 118.039787 6.466 118.050194 0.12 119.047684 1.247 120.055458 1.041 125.015022 4.337 128.061768 0.508 129.069473 0.112 133.063385 0.709 134.058472 0.555 134.070786 0.108 135.06636 3.82 136.050446 2.359 141.069962 0.131 145.052231 0.101 145.064697 0.274 146.070724 0.12 147.038651 0.534 147.06636 100.0 147.088165 0.865 147.093796 0.851 147.101746 0.318 147.109222 0.188 148.074188 3.618 149.015152 0.246 149.082108 2.961 149.095917 0.105 155.060654 0.162 156.093109 0.387 157.062988 0.118 158.071075 0.136 159.066452 0.644 160.074188 0.674 161.082169 1.603 162.090134 0.147 163.030975 0.725 171.066238 0.128 172.074585 0.449 173.082336 0.911 173.095764 0.145 173.528717 0.113 174.088989 0.099 175.098282 0.429 180.057907 0.118 183.079529 0.214 184.08728 0.251 185.082397 0.641 187.097961 0.465 188.093262 0.836 190.12146 0.099 191.062607 0.102 199.098083 0.75 200.105637 0.469 201.070099 0.105 201.113663 16.570999 202.109024 0.453 216.124847 1.202 217.133057 0.182 325.121368 0.147 342.149292 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010149072 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149072 SCANS=19348 147.066422 55.972 325.121979 100.0 325.212067 0.626 342.051636 0.733 342.148254 98.497002 342.246796 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010149073 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149073 SCANS=19349 79.054245 0.141 118.040306 0.709 119.047974 0.185 120.05584 0.179 125.015373 2.409 128.062302 0.141 133.063782 0.148 134.058853 0.189 135.066711 3.043 136.050659 0.255 147.030731 0.231 147.039017 0.684 147.044937 0.422 147.06665 100.0 147.0802 0.099 147.088669 0.616 147.094177 0.779 147.101624 0.218 147.109619 0.128 148.074448 1.371 149.015488 0.218 149.082397 0.701 156.093704 0.38 160.074585 0.378 161.082352 0.699 163.031204 1.175 172.074799 0.196 173.082474 0.494 173.527634 0.099 174.089508 0.112 175.098602 0.158 180.058334 0.102 183.079834 0.113 184.087418 0.129 185.082535 0.261 187.098038 0.304 188.093155 0.31 191.062317 0.537 199.098038 0.388 200.105896 1.001 201.11377 8.653 202.109222 0.23 208.089066 0.144 213.114578 0.103 216.124985 1.14 217.132858 0.668 325.122009 2.49 342.148193 5.786 END IONS BEGIN IONS TITLE=CCMSLIB00010149074 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149074 SCANS=19350 70.064842 0.105 79.053932 0.209 82.064842 0.452 83.072754 0.097 93.044533 0.43 107.048569 0.089 118.039787 6.466 118.050194 0.12 119.047684 1.247 120.055458 1.041 125.01503 4.337 128.061768 0.508 129.069473 0.112 133.063385 0.709 134.058472 0.555 134.070786 0.108 135.06636 3.82 136.050446 2.359 141.069962 0.131 145.052231 0.101 145.064697 0.274 146.070724 0.12 147.038651 0.534 147.06636 100.0 147.088165 0.865 147.093796 0.851 147.101746 0.318 147.109222 0.188 148.074188 3.618 149.015152 0.246 149.082108 2.961 149.095917 0.105 155.060654 0.162 156.093109 0.387 157.062988 0.118 158.071075 0.136 159.066452 0.644 160.074188 0.674 161.082169 1.603 162.090134 0.147 163.030975 0.725 171.066238 0.128 172.074585 0.449 173.082336 0.911 173.095764 0.145 173.528717 0.113 174.088989 0.099 175.098282 0.429 180.057907 0.118 183.079529 0.214 184.08728 0.251 185.082397 0.641 187.097961 0.465 188.093262 0.836 190.12146 0.099 191.062607 0.102 199.098083 0.75 200.105637 0.469 201.070099 0.105 201.113663 16.570999 202.109024 0.453 216.124847 1.202 217.133057 0.182 325.121368 0.147 342.149292 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010149075 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149075 SCANS=19351 147.066422 55.972 325.121979 100.0 325.212067 0.626 342.051636 0.733 342.148285 98.497002 342.246796 0.606 END IONS BEGIN IONS TITLE=CCMSLIB00010149076 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149076 SCANS=19352 79.054245 0.141 118.040306 0.709 119.047974 0.185 120.05584 0.179 125.015373 2.409 128.062302 0.141 133.063782 0.148 134.058853 0.189 135.066711 3.043 136.050659 0.255 147.030731 0.231 147.039017 0.684 147.044937 0.422 147.066666 100.0 147.088669 0.616 147.094177 0.779 147.101624 0.218 147.109619 0.128 148.074448 1.371 149.015488 0.218 149.082397 0.701 156.093704 0.38 160.074585 0.378 161.082352 0.699 163.031204 1.175 172.074799 0.196 173.082474 0.494 174.089508 0.112 175.098602 0.158 180.058334 0.102 183.079834 0.113 184.087418 0.129 185.082535 0.261 187.098038 0.304 188.093155 0.31 191.062317 0.537 199.098038 0.388 200.105896 1.001 201.113785 8.653 202.109222 0.23 208.089066 0.144 213.114578 0.103 216.124985 1.14 217.132858 0.668 325.122009 2.49 342.148193 5.786 END IONS BEGIN IONS TITLE=CCMSLIB00010149077 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149077 SCANS=19353 50.014999 0.606 51.022732 24.202 53.038387 1.747 76.017807 1.138 77.038246 23.497 79.053886 18.327999 94.028404 0.691 95.048805 19.381001 100.017815 2.699 103.053925 12.075 105.04438 3.636 105.06955 100.0 105.077042 1.562 105.082382 1.638 112.038979 1.484 120.044006 0.7 127.028732 11.718 128.036606 2.377 129.04451 0.806 145.039383 7.469 147.066422 1.31 149.709427 1.237 149.710938 1.354 149.714569 1.475 149.718674 1.287 149.721558 0.872 155.944077 3.001 173.517258 0.681 173.522232 0.831 173.523605 0.761 173.528503 0.642 173.95491 4.765 188.052841 1.019 206.955276 4.476 234.950302 31.417999 251.976746 16.625 252.960602 1.891 356.039581 2.44 END IONS BEGIN IONS TITLE=CCMSLIB00010149078 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149078 SCANS=19354 79.053879 8.084 95.04882 3.263 103.053963 5.506 105.06955 100.0 105.077156 1.718 105.082344 1.512 145.039505 2.365 147.066422 1.462 149.713776 1.379 173.517258 0.76 188.052841 1.137 206.955338 2.503 234.950378 10.084 251.976761 18.547001 252.960495 0.737 356.039581 2.722 END IONS BEGIN IONS TITLE=CCMSLIB00010149079 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149079 SCANS=19355 79.053879 8.084 95.04882 3.263 103.053963 5.506 105.069572 100.0 105.077003 1.718 105.082428 1.512 145.039505 2.365 147.066422 1.462 206.955338 2.503 234.950409 8.94 END IONS BEGIN IONS TITLE=CCMSLIB00010149080 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149080 SCANS=19356 105.069466 100.0 105.077301 1.866 105.082138 1.361 188.052856 1.106 234.950287 11.447 251.976746 25.296 356.039581 3.713 END IONS BEGIN IONS TITLE=CCMSLIB00010149081 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149081 SCANS=19357 105.06958 100.0 105.077202 1.731 105.082405 1.523 149.713776 1.458 173.517258 0.803 188.052841 1.202 234.950424 10.664 251.976776 14.19 252.960495 0.779 END IONS BEGIN IONS TITLE=CCMSLIB00010149082 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149082 SCANS=19358 42.033806 1.001 43.041595 0.93 44.97924 1.199 51.022774 1.176 54.033615 2.424 55.04142 2.227 55.054123 1.183 57.986954 2.966 58.064873 66.738998 58.068638 1.902 58.994694 35.307999 58.998451 0.916 67.054016 1.368 72.080482 1.622 77.038246 2.074 81.044464 1.345 82.052246 1.868 86.005493 10.728 91.053986 1.378 93.069641 0.991 95.048882 1.691 95.085213 3.248 98.059471 1.157 102.046005 1.62 103.053902 12.069 110.096298 1.838 115.053902 2.131 120.08049 13.521 128.049255 4.842 128.061707 2.769 129.05687 1.762 130.064926 3.256 138.091171 5.097 145.010391 0.86 146.059647 2.22 147.026154 1.772 149.710861 1.4 149.713226 1.663 149.716171 1.805 149.719086 1.482 149.721298 1.137 154.06485 2.183 154.122406 1.636 155.072433 3.226 157.133286 15.976 170.117493 2.986 172.021378 1.014 173.029358 22.926001 173.516235 0.869 173.522751 1.082 173.526062 1.239 173.528214 0.876 174.032059 1.449 183.055176 1.132 185.128418 8.528 186.03714 15.504 186.148727 1.852 187.044189 1.853 188.052795 100.0 189.056015 4.236 199.073441 1.357 200.081757 19.577999 201.089523 13.415 205.079407 20.705999 206.082199 1.182 248.635635 1.177 280.169495 6.12 280.671021 1.407 356.216339 2.7 356.717468 0.785 372.101227 5.651 END IONS BEGIN IONS TITLE=CCMSLIB00010149083 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149083 SCANS=19359 55.05405 3.369 58.064899 100.0 58.994789 3.84 67.054016 3.895 72.08049 2.616 86.005394 2.872 95.085213 9.247 98.059471 3.295 110.096298 5.234 120.080536 4.796 138.091171 14.514 154.122406 4.658 157.13327 45.487999 170.117493 8.504 173.02916 9.51 173.52327 2.624 185.128418 24.281 186.037048 3.317 186.148727 5.273 188.052704 76.832001 189.056076 5.525 200.081711 55.745998 201.089523 38.195999 205.079407 58.958 206.082199 3.366 248.635635 3.35 280.169495 17.424999 280.671021 4.005 356.216339 7.688 356.717468 2.235 372.101227 16.09 END IONS BEGIN IONS TITLE=CCMSLIB00010149084 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149084 SCANS=19360 55.05405 3.369 58.064865 100.0 58.994789 3.84 67.054016 3.895 72.08049 2.616 86.005394 2.872 95.085213 9.247 98.059471 3.295 110.096298 5.234 120.080536 4.796 138.091187 14.514 154.122467 4.658 170.117081 2.832 173.02916 9.51 173.52327 2.624 186.037048 3.317 188.052704 61.396 189.055939 3.559 200.081711 55.745998 201.089676 4.447 END IONS BEGIN IONS TITLE=CCMSLIB00010149085 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149085 SCANS=19361 58.065025 66.862 157.133331 77.154999 170.117767 7.745 185.128433 41.185001 186.148499 5.201 188.05278 70.648003 189.05687 4.035 201.089569 30.674 205.079453 100.0 206.082672 4.903 280.169434 29.555 280.671021 6.793 356.216339 13.039 356.717468 3.79 372.101044 27.291 END IONS BEGIN IONS TITLE=CCMSLIB00010149086 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149086 SCANS=19362 58.06488 80.348 138.09108 4.869 154.122314 3.904 157.133209 56.412998 170.117493 11.068 185.128387 18.087999 186.148849 6.862 188.052658 100.0 189.055832 7.191 201.089493 49.714001 205.079361 61.282001 206.081787 4.381 248.635635 4.361 280.169647 12.168 372.10141 19.601 END IONS BEGIN IONS TITLE=CCMSLIB00010149087 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149087 SCANS=19363 47.126816 1.884 47.12941 1.961 75.022652 1.891 84.055145 3.248 105.056923 2.617 109.050362 8.63 110.999252 2.381 129.009735 4.403 133.064285 1.625 137.014877 7.484 138.01004 1.379 139.005478 4.909 149.703888 4.775 149.707413 2.369 149.710068 3.129 149.712936 4.078 149.715439 4.322 149.719772 4.072 149.721664 3.187 149.724182 2.228 149.731506 2.957 160.062256 1.784 164.049408 1.906 166.065125 5.588 173.070648 3.608 173.514969 2.067 173.518188 2.516 173.521606 2.061 173.525299 2.306 173.527969 1.963 173.531998 1.324 175.086151 1.811 190.064911 1.492 191.060181 5.391 191.072983 3.831 192.067947 4.818 192.080856 2.027 200.081467 2.086 201.034073 2.275 201.089142 5.319 204.080582 3.203 214.097351 2.295 219.055099 1.408 220.06279 3.14 225.033966 1.565 226.029099 13.163 226.041626 3.001 227.037201 3.098 227.049484 12.006 233.08252 1.652 234.079361 3.755 235.086746 4.513 242.060577 17.082001 252.0448 2.977 253.02858 2.899 254.024063 3.177 255.04451 4.075 257.059906 1.666 267.054779 4.059 268.052338 7.445 269.047485 21.212 270.055206 1.954 270.06781 14.046 275.10553 4.447 280.075745 3.028 285.079193 22.528 286.06369 1.418 287.058044 1.805 287.092896 3.037 293.071838 2.154 295.067749 3.659 295.07254 16.886 296.057465 2.959 302.116516 8.593 308.077637 3.385 309.080109 4.064 310.074585 31.327 311.082306 13.971 312.089752 3.295 321.067749 1.51 323.066742 6.183 323.096008 3.39 336.089325 10.581 337.050354 1.358 337.085205 84.879997 338.092712 20.973 351.098816 9.335 353.117157 3.147 365.115601 1.42 379.096191 28.323 424.153931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149088 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149088 SCANS=19364 47.126816 1.884 47.12941 1.961 84.055145 3.248 109.050362 8.63 133.064285 1.625 137.014877 7.484 138.01004 1.379 160.062256 1.784 173.07045 3.608 173.517365 2.516 173.520584 1.944 173.52594 2.046 175.086151 1.811 200.081467 2.086 201.089142 5.319 214.097351 2.295 225.033966 1.565 227.048798 2.816 233.08252 1.652 235.087158 3.15 242.060211 6.69 252.0448 2.977 253.02858 2.899 254.023697 1.421 255.044144 2.788 257.059906 1.666 267.05368 2.069 268.052338 7.445 269.047363 21.212 270.067474 14.046 275.105255 3.98 280.075745 3.028 285.079224 22.528 286.06369 1.418 287.058044 1.805 287.092896 3.037 293.071838 2.154 295.067749 3.659 295.072693 16.886 296.057465 2.959 302.116516 8.593 308.077637 3.385 309.080109 4.064 310.074524 31.327 311.082306 13.971 312.089752 3.295 321.067749 1.51 323.066742 6.183 323.096008 3.39 336.089325 10.581 337.050354 1.358 337.085327 84.879997 338.092865 20.973 351.098816 9.335 353.117157 3.147 365.115601 1.42 379.096191 28.323 424.153931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149089 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149089 SCANS=19365 84.055008 10.295 109.050278 27.358 133.064285 5.15 137.01474 23.725 138.01004 4.373 160.062256 5.655 173.07045 11.438 173.517365 7.975 173.520584 6.163 175.086151 5.74 200.081467 6.612 201.089142 16.860001 214.096832 7.274 225.033966 4.962 227.048798 8.926 233.08252 5.236 235.087158 9.986 242.060211 21.207001 252.0448 9.437 253.02858 9.19 254.023697 4.506 255.044144 8.837 257.059906 5.281 267.05368 6.558 268.052368 23.601999 269.047363 67.244003 270.066864 29.823999 275.105255 12.617 280.075745 9.598 285.078918 61.362 286.06369 4.495 287.058044 5.721 287.092896 9.626 293.071838 6.828 295.072693 53.529999 296.057739 9.38 302.116364 27.239 308.07724 10.732 309.07962 7.477 310.074188 56.241001 311.082214 44.287998 321.067749 4.787 323.067566 19.6 336.087219 6.348 337.084991 100.0 338.09256 20.900999 351.099487 7.76 END IONS BEGIN IONS TITLE=CCMSLIB00010149090 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149090 SCANS=19366 47.126816 1.884 47.12941 1.961 337.085571 4.217 338.092255 1.84 351.098694 1.297 379.09613 28.323 424.15387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149091 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149091 SCANS=19367 84.055328 2.927 109.050514 5.703 137.01506 6.289 173.52594 2.411 201.089142 2.678 214.097931 2.419 268.052216 1.607 269.047424 2.355 270.067902 16.548 285.079468 26.541 295.067749 4.311 296.05719 3.239 302.11673 6.629 308.078186 3.008 309.080383 4.788 310.074738 36.908001 311.082428 15.817 312.089752 3.882 323.064911 3.229 323.096008 3.993 336.089722 12.465 337.050354 1.6 337.085449 100.0 338.093018 24.709 351.098663 10.997 353.117157 3.707 365.115601 1.673 379.096375 13.204 424.155243 4.511 END IONS BEGIN IONS TITLE=CCMSLIB00010149092 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149092 SCANS=19368 84.055008 10.295 109.050278 27.358 133.064285 5.15 137.01474 23.725 138.01004 4.373 160.062256 5.655 173.07045 11.438 173.517365 7.975 175.086151 5.74 200.081467 6.612 201.089142 16.860001 214.096832 7.274 225.033966 4.962 227.048798 8.926 233.08252 5.236 235.087158 9.986 242.060211 21.207001 252.0448 9.437 253.02858 9.19 254.023697 4.506 255.044144 8.837 257.059906 5.281 267.05368 6.558 268.052368 23.601999 269.047363 67.244003 270.066864 29.823999 275.105255 12.617 280.075745 9.598 285.078918 61.362 286.06369 4.495 287.058044 5.721 287.092896 9.626 293.071838 6.828 295.072693 53.529999 296.057739 9.38 302.116364 27.239 308.07724 10.732 309.07962 7.477 310.074188 56.241001 311.082214 44.287998 321.067749 4.787 323.067566 19.6 336.087219 6.348 337.084991 100.0 338.09256 20.900999 351.099487 7.76 END IONS BEGIN IONS TITLE=CCMSLIB00010149093 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149093 SCANS=19369 47.126816 1.884 47.12941 1.961 337.085571 4.217 338.092255 1.84 351.098694 1.297 379.09613 28.323 424.15387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149094 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149094 SCANS=19370 84.055328 2.927 109.050514 5.703 137.01506 6.289 201.089142 2.678 214.097931 2.419 268.052216 1.607 269.047424 2.355 270.067902 16.548 285.079468 26.541 295.067749 4.311 296.05719 3.239 302.11673 6.629 308.078186 3.008 309.080383 4.788 310.074738 36.908001 311.082428 15.817 312.089752 3.882 323.064911 3.229 323.096008 3.993 336.089722 12.465 337.050354 1.6 337.085449 100.0 338.093018 24.709 351.098663 10.997 353.117157 3.707 365.115601 1.673 379.096375 13.204 424.155243 4.511 END IONS BEGIN IONS TITLE=CCMSLIB00010149095 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149095 SCANS=19371 50.01498 0.231 51.003925 3.206 51.022766 1.703 53.005108 0.11 53.007915 0.114 53.03854 0.122 57.013306 11.428 57.017849 0.227 59.028881 0.161 61.006985 0.135 62.014912 0.209 63.022694 3.1 75.003784 3.419 77.019463 2.529 77.038292 1.924 81.013199 5.519 83.02887 1.514 87.022652 0.285 89.038391 0.146 95.048897 1.406 96.03669 0.498 101.019455 14.997 101.02652 0.194 101.031525 0.22 105.044434 0.28 107.028877 12.725 107.036491 0.163 117.033409 0.147 119.072685 0.117 127.035034 100.0 127.044563 1.038 127.052116 0.955 127.056923 0.791 127.063614 0.341 127.069763 0.193 144.080795 0.229 149.707245 0.236 149.710495 0.404 149.714462 0.507 149.718994 0.498 149.722382 0.34 173.516541 0.121 173.520386 0.178 173.524521 0.188 173.528427 0.175 176.107071 0.153 177.114822 0.478 189.102036 0.352 212.070816 0.302 319.100739 0.15 398.243042 0.124 446.021118 0.272 464.030121 0.432 477.061981 5.01 END IONS BEGIN IONS TITLE=CCMSLIB00010149096 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149096 SCANS=19372 53.005108 0.11 53.007915 0.114 57.013645 0.113 77.019684 0.116 95.048973 0.267 101.019501 1.238 107.0289 1.201 119.072685 0.117 127.035042 100.0 127.044563 1.038 127.052132 0.955 127.056923 0.791 127.063622 0.341 127.069763 0.193 144.080795 0.229 173.522003 0.134 173.528397 0.175 176.107071 0.153 177.114822 0.478 189.10202 0.352 212.070816 0.302 319.100739 0.15 398.243042 0.124 446.021118 0.272 464.030121 0.432 477.061981 5.01 END IONS BEGIN IONS TITLE=CCMSLIB00010149097 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149097 SCANS=19373 57.013645 0.113 77.019684 0.116 95.048973 0.267 101.019501 1.238 107.0289 1.201 119.072685 0.117 127.035065 100.0 127.044456 1.038 127.052185 0.955 127.057106 0.791 127.063622 0.341 127.069756 0.193 144.080795 0.229 173.528229 0.162 176.107071 0.153 177.114822 0.478 189.102188 0.123 212.070816 0.302 319.100739 0.15 END IONS BEGIN IONS TITLE=CCMSLIB00010149098 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149098 SCANS=19374 127.03508 100.0 127.044495 0.899 127.052216 1.127 127.056877 0.799 127.063622 0.317 127.069771 0.212 173.528549 0.219 189.102188 0.44 398.243042 0.155 446.021118 0.34 464.030457 0.54 477.062683 1.439 END IONS BEGIN IONS TITLE=CCMSLIB00010149099 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149099 SCANS=19375 53.005108 0.45 53.007915 0.466 127.03479 100.0 127.044975 1.547 127.051781 1.584 127.056427 0.973 173.522003 0.549 189.101456 0.547 464.02951 0.943 477.061829 20.514 END IONS BEGIN IONS TITLE=CCMSLIB00010149100 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149100 SCANS=19376 41.03846 6.875 42.033699 1.27 44.049347 2.986 46.974995 1.049 46.994816 1.52 47.982803 1.801 48.990616 16.489 56.049271 77.797997 56.053093 2.11 57.033264 51.415001 57.038303 1.147 63.006138 8.082 64.013969 2.81 64.985367 1.702 65.993233 48.723 66.001633 2.738 68.049095 1.017 69.033188 3.219 74.059723 5.317 80.02446 0.831 81.016663 100.0 81.025337 5.474 86.0597 1.629 87.043655 4.131 104.070251 80.313004 104.077583 0.925 122.080887 66.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010149101 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149101 SCANS=19377 41.03846 6.875 42.033699 1.27 44.049347 2.986 46.974995 1.049 46.994816 1.52 47.982803 1.801 48.990616 16.489 56.049255 77.797997 56.053093 2.11 57.033264 51.415001 57.038303 1.147 63.006138 8.082 64.013969 2.81 64.985367 1.702 65.993233 48.723 66.001633 2.738 68.049095 1.017 69.033188 3.219 74.059708 5.317 80.02446 0.831 81.016663 100.0 81.025337 5.474 86.0597 1.629 87.043655 4.131 104.070244 80.313004 104.077583 0.925 122.080887 66.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010149102 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149102 SCANS=19378 41.03846 14.11 42.033699 2.607 44.049347 3.477 46.974995 2.154 46.994816 3.119 47.982803 3.696 48.990616 33.841999 56.049252 64.380997 57.033257 73.400002 63.006138 12.343 64.013969 5.768 64.985367 3.494 65.993225 100.0 66.001625 5.618 74.059586 2.425 81.01667 21.636999 END IONS BEGIN IONS TITLE=CCMSLIB00010149103 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149103 SCANS=19379 41.038467 4.501 44.049358 3.615 56.049259 100.0 56.052444 2.712 56.054073 1.838 57.033264 66.086998 57.03653 1.158 57.038303 1.474 63.006149 10.388 64.013969 1.713 65.993263 25.25 66.001663 1.385 68.049095 1.308 69.033195 4.135 74.059731 6.834 80.024521 0.967 81.016663 99.753998 81.025337 5.909 86.059647 1.357 87.043571 2.687 104.070251 25.101999 122.080933 11.431 END IONS BEGIN IONS TITLE=CCMSLIB00010149104 PEPMASS=122.081 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=MCE-DRUG NAME=Trometamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(CO)(CO)CO INCHI=InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 INCHIAUX=LENZDBCJOHFCAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149104 SCANS=19380 41.038452 1.345 44.049339 2.986 56.049252 67.109001 56.054089 1.377 57.033268 28.042 63.006111 2.736 65.993225 3.496 69.03318 3.219 74.059708 4.604 80.024399 0.831 81.016663 100.0 81.025345 5.474 86.059738 1.629 87.043701 4.131 104.070244 80.313004 104.077583 0.925 122.080879 66.457001 END IONS BEGIN IONS TITLE=CCMSLIB00010149105 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149105 SCANS=19381 40.018223 10.375 41.026028 0.415 41.038609 0.295 42.021282 10.936 42.033852 2.059 43.029102 17.812 44.013088 0.163 44.036964 0.072 44.527298 0.141 52.018173 0.147 53.013462 0.088 53.038559 0.081 54.033794 15.843 55.017822 0.11 55.029041 2.239 55.041622 0.224 56.049442 0.425 57.044689 0.24 57.934746 0.248 58.039948 0.078 64.018097 0.382 65.038528 0.117 66.021149 0.268 66.033737 5.727 67.028961 39.551998 67.031059 0.348 67.041519 0.129 68.012955 0.362 68.024223 5.803 68.049393 0.094 69.008194 0.197 69.032043 11.053 69.034218 0.133 69.044601 0.26 70.039864 0.388 80.049339 0.153 81.044617 1.234 82.039864 5.117 82.065063 0.085 82.93277 0.202 83.060226 1.68 84.019142 0.39 85.026955 0.899 85.039459 0.118 85.050735 0.926 92.0242 0.275 92.049416 0.094 93.057213 0.077 94.065002 0.555 95.035294 0.076 95.060226 0.215 95.072861 0.312 96.030373 0.935 96.055489 0.593 100.050453 0.227 106.040009 0.102 107.060242 0.366 108.055504 18.187 108.05983 0.153 108.068016 0.184 108.080696 0.132 109.039543 3.346 109.04631 0.322 109.050766 100.0 109.053528 1.775 109.055466 0.796 109.0578 0.26 109.060051 0.076 109.075897 0.915 120.08075 0.201 122.058609 0.16 123.066452 0.147 125.070778 0.128 126.066017 19.617001 126.068336 0.207 126.071342 0.147 127.061279 0.197 133.050812 0.673 134.05864 0.224 136.086899 2.685 137.075943 0.219 137.082108 37.618 137.084427 0.608 137.088379 0.275 137.107254 1.026 141.970154 0.269 149.069687 0.174 149.082184 0.33 149.094894 0.162 149.716034 0.27 150.06813 0.215 150.070221 0.574 150.077316 93.938004 150.080246 0.245 150.084229 0.603 150.086517 0.194 150.091843 0.19 151.097824 0.191 154.99292 0.208 155.990524 0.262 162.077347 2.283 163.084824 0.103 164.986008 0.209 173.523926 0.118 173.530045 0.153 176.093155 0.19 178.099472 0.393 178.108658 70.556 178.112213 0.219 178.115875 0.504 178.120453 0.191 178.123001 0.123 182.128708 0.161 190.108627 0.351 206.117416 0.166 206.14006 28.958 206.162369 0.161 206.185486 0.199 END IONS BEGIN IONS TITLE=CCMSLIB00010149106 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149106 SCANS=19382 42.033737 0.807 43.028961 0.989 54.033726 0.789 66.033592 2.469 67.028809 14.564 68.024109 0.734 70.039772 0.843 82.039719 0.621 82.93277 0.699 83.060066 0.854 85.050583 1.044 94.064926 1.052 95.060204 0.744 96.055153 0.61 108.055351 20.150999 109.050621 29.240999 126.065933 4.105 127.061119 0.634 133.050858 0.641 134.05867 0.622 136.086807 2.536 137.082077 5.837 141.970154 0.929 150.077255 35.453999 150.091843 0.656 154.99292 0.717 155.990524 0.906 162.077347 7.883 164.986008 0.722 173.530045 0.528 176.093155 0.656 178.108749 38.191002 182.128708 0.557 190.108627 1.211 206.117416 0.573 206.14006 100.0 206.162369 0.556 206.185486 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010149107 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149107 SCANS=19383 42.033737 2.761 43.028961 3.383 54.033726 2.697 66.033562 8.443 67.028793 49.807999 68.024109 2.51 70.039772 2.883 82.039719 2.125 82.93277 2.389 83.060097 2.921 85.050583 3.571 94.064903 3.598 95.060204 2.544 96.055153 2.085 108.055351 68.914001 109.050613 100.0 126.065971 14.038 127.061119 2.168 133.050858 2.193 134.05867 2.127 136.086807 4.978 137.082077 19.934 150.077286 89.728996 162.077362 26.959 173.530045 1.804 176.093079 2.243 178.108841 32.299 190.108597 4.14 206.140244 7.763 END IONS BEGIN IONS TITLE=CCMSLIB00010149108 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149108 SCANS=19384 141.97023 0.622 150.077332 0.711 154.99292 0.717 155.990524 0.906 164.986008 0.722 178.108688 7.105 206.14006 100.0 206.185486 0.688 END IONS BEGIN IONS TITLE=CCMSLIB00010149109 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149109 SCANS=19385 66.033691 2.012 67.028877 6.08 83.06002 1.418 94.064949 2.717 108.055367 27.5 109.050629 21.679001 126.065895 8.691 136.086807 6.639 137.082062 15.284 141.970108 2.433 150.077225 92.833 150.091843 1.719 162.077332 11.599 176.093262 1.336 178.108734 100.0 182.128708 1.458 190.108673 2.44 206.117416 1.5 206.14006 62.426998 206.162369 1.457 END IONS BEGIN IONS TITLE=CCMSLIB00010149110 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149110 SCANS=19386 42.033703 3.788 43.028881 3.55 66.033478 7.441 67.028732 47.173 68.024124 2.475 83.060059 2.647 85.050621 3.307 94.06488 3.674 108.055321 65.744003 109.050583 100.0 126.065964 12.653 133.050858 3.008 136.086777 4.415 137.082062 20.097 150.077301 76.702003 162.077362 26.854 173.530045 2.475 178.108932 27.190001 190.108429 2.863 206.140457 6.674 END IONS BEGIN IONS TITLE=CCMSLIB00010149111 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149111 SCANS=19387 150.077164 0.653 154.99292 0.797 155.990524 1.007 178.108688 7.901 206.140045 100.0 206.185486 0.765 END IONS BEGIN IONS TITLE=CCMSLIB00010149112 PEPMASS=206.14 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=MCE-DRUG NAME=trapidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149112 SCANS=19388 66.033806 2.424 67.028954 9.255 94.065086 2.637 108.055466 30.827999 109.050751 28.080999 126.065933 9.192 136.086731 6.554 137.082123 18.125999 150.077286 96.183998 162.077301 14.764 178.108765 100.0 190.108734 3.299 206.140015 60.897999 206.162369 2.218 END IONS BEGIN IONS TITLE=CCMSLIB00010149116 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149116 SCANS=19392 44.049519 0.192 49.273804 0.165 49.525715 0.056 51.022942 0.279 52.0308 0.252 53.038593 0.144 56.524521 0.233 63.02285 0.064 63.533867 0.2 65.038551 0.759 66.046417 0.077 75.022858 0.308 77.038483 0.722 78.03376 0.566 79.04158 1.803 80.049423 0.682 81.033501 0.082 81.057281 0.086 89.038498 0.175 90.033775 0.147 91.041588 0.185 91.054176 0.156 92.049423 0.568 93.057266 2.461 94.04126 0.366 94.065079 0.288 95.036537 0.074 95.049065 0.656 96.044342 0.439 99.02285 0.337 100.01799 0.14 101.03846 0.126 102.033752 0.08 102.04631 0.085 103.041618 0.084 103.054169 0.158 104.0494 0.161 105.044678 1.768 106.028709 0.154 107.060341 0.146 108.04435 0.303 108.068207 0.392 109.052193 1.273 110.06002 0.113 113.038528 0.064 114.046326 0.147 115.054176 1.786 116.049431 0.422 117.044746 0.11 117.057259 0.434 117.069855 0.224 118.052521 0.313 118.065086 0.113 119.049088 0.187 119.060349 0.842 120.044434 0.077 125.038475 1.775 126.033768 0.108 126.04631 0.55 127.041573 0.236 127.054138 1.016 128.049377 0.865 128.062088 0.163 129.044632 0.261 129.057236 0.28 129.069839 0.168 130.039825 0.086 130.065079 0.431 131.060379 0.173 132.044403 0.355 132.055664 0.435 132.068176 0.272 133.039673 0.511 133.063461 0.378 134.04747 0.222 134.060013 0.093 140.049454 0.761 141.057236 0.375 142.052536 0.176 142.065109 0.621 143.048828 0.337 143.060333 0.355 143.072922 0.384 144.044403 0.14 144.055649 0.063 144.068207 0.436 144.080734 0.917 145.064728 1.962 145.075974 1.318 146.059967 0.339 149.700729 0.08 149.705276 0.082 149.709656 0.12 149.713516 0.189 149.715912 0.262 149.718063 0.14 149.719925 0.133 149.723816 0.136 149.728394 0.086 150.054825 0.089 151.041565 0.329 152.049393 1.817 153.044601 0.565 153.05722 2.028 154.039886 0.153 154.052505 0.156 154.061264 0.057 154.065018 6.248 155.049072 0.184 155.060257 1.495 155.07283 0.601 156.044418 0.068 156.068069 0.493 157.076004 0.211 158.083817 0.14 159.055405 0.057 160.063034 0.462 160.075592 0.072 161.070938 0.105 164.049438 0.362 165.044525 0.089 165.057281 0.279 166.052551 0.15 167.060379 0.188 168.055618 0.061 168.068207 1.295 169.07605 6.925 170.060059 1.771 170.071289 0.393 170.083862 1.652 171.055298 0.113 171.09169 6.059 172.075729 0.351 173.070984 0.065 173.523499 0.132 173.52536 0.145 174.078781 0.184 177.0448 0.105 178.052551 0.307 179.051147 0.074 179.06041 10.276 180.055649 0.543 180.068237 2.036 181.063538 0.361 181.071884 0.141 181.07605 10.815 182.060165 3.153 182.07135 0.147 182.083908 6.474 183.067917 1.096 183.079132 0.599 184.063049 0.101 184.075638 0.062 185.070908 0.404 186.078796 0.083 191.060318 0.529 192.044434 0.108 192.068192 0.652 194.07132 0.356 195.079056 0.643 196.073196 0.088 196.076172 0.146 196.078629 0.109 196.081406 0.076 196.086899 24.475 196.095383 0.125 196.097397 0.174 197.05278 0.3 197.070984 0.676 197.080856 0.17 197.083969 0.355 197.086121 0.321 197.094681 68.900002 197.103012 0.308 197.105362 0.533 197.108429 0.123 197.110367 0.387 197.137726 0.281 198.066162 0.09 198.078751 1.956 198.082626 0.161 198.091904 0.109 198.102478 17.271 198.110794 0.074 198.113342 0.1 199.086548 2.165 200.070801 0.057 206.071381 0.139 207.05545 0.071 207.079147 0.234 208.063232 1.398 208.087006 1.03 209.071045 5.283 209.094727 1.069 210.078873 2.062 211.074173 0.095 224.081863 0.304 225.07692 0.104 225.089767 17.575001 225.109909 0.135 226.046463 0.198 226.062378 0.058 226.065399 0.067 226.069107 0.075 226.072952 0.108 226.076965 0.466 226.080566 0.194 226.084396 0.742 226.087021 0.556 226.097519 100.0 226.108063 0.48 226.110703 0.692 226.114563 0.288 226.117508 0.602 226.122437 0.072 226.125427 0.113 226.138138 0.289 226.150177 0.291 254.027359 0.434 254.066071 0.486 254.078934 0.382 254.128769 73.417999 254.151154 0.241 254.178879 0.392 254.191437 0.537 254.209518 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010149117 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149117 SCANS=19393 44.049519 0.262 63.533867 0.273 93.057236 0.436 105.044533 0.208 132.055984 0.214 149.71344 0.258 154.065292 0.568 170.083435 0.155 171.091904 2.625 173.526443 0.198 180.06868 0.24 181.076355 2.649 182.060577 0.504 182.084244 1.154 196.087387 2.08 197.05278 0.408 197.094833 54.612999 197.110489 0.528 197.137726 0.382 198.082626 0.219 198.102737 7.465 199.087097 0.939 208.064987 0.161 208.087311 0.621 209.071243 2.979 209.094559 0.458 210.079315 0.673 225.089783 15.874 225.109909 0.184 226.046463 0.269 226.077118 0.635 226.097656 60.202999 226.11731 0.82 226.138138 0.394 226.150177 0.396 254.027359 0.592 254.066071 0.662 254.078934 0.52 254.128769 100.0 254.151154 0.329 254.178879 0.534 254.191437 0.731 254.209518 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010149118 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149118 SCANS=19394 44.049549 0.317 93.057236 0.798 105.044533 0.38 132.055984 0.391 154.065292 1.04 170.083435 0.284 171.091995 4.807 180.06868 0.439 181.076401 4.851 182.060577 0.924 182.084244 2.113 196.087387 3.809 197.05278 0.748 197.095001 100.0 197.137802 0.7 198.082626 0.401 198.102829 13.669 199.087097 1.72 208.064987 0.295 208.087311 1.138 209.071289 5.455 209.094559 0.839 210.079315 1.233 225.090286 8.588 226.046463 0.493 226.077118 1.163 226.097992 74.362999 254.129517 1.587 END IONS BEGIN IONS TITLE=CCMSLIB00010149119 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149119 SCANS=19395 63.533867 0.273 149.71344 0.258 173.526108 0.198 225.090057 1.146 226.097839 3.285 254.027359 0.592 254.066071 0.662 254.078934 0.52 254.128815 100.0 254.178879 0.534 254.191437 0.731 254.209518 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010149120 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149120 SCANS=19396 44.049496 0.435 171.091583 1.149 173.526764 0.323 181.075821 0.482 197.094528 45.868 197.110489 0.877 197.137589 0.379 198.102402 3.616 209.070923 0.791 225.0896 26.367001 225.109909 0.306 226.097412 100.0 226.11731 1.362 226.138138 0.654 226.150177 0.658 254.12851 29.108999 254.151154 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010149121 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149121 SCANS=19397 44.049549 0.317 93.057236 0.798 105.044533 0.38 132.055984 0.391 154.065292 1.04 170.083435 0.284 171.092072 4.807 180.06868 0.439 181.076447 4.851 182.060577 0.924 182.084244 2.113 196.087433 3.809 197.05278 0.748 197.095047 100.0 197.137802 0.7 198.082626 0.401 198.10289 13.669 199.087097 1.72 208.064987 0.295 208.087311 1.138 209.071365 5.455 209.094559 0.839 210.079315 1.233 225.090347 8.588 226.046463 0.493 226.077118 1.163 226.098053 74.362999 254.129517 1.587 END IONS BEGIN IONS TITLE=CCMSLIB00010149122 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149122 SCANS=19398 63.533867 0.273 149.71344 0.258 173.526291 0.198 225.090149 1.146 226.097855 3.285 254.027359 0.592 254.066071 0.662 254.078934 0.52 254.128845 100.0 254.178879 0.534 254.191437 0.731 254.209518 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010149123 PEPMASS=254.129 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=MCE-DRUG NAME=ETHACRIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1cc2c(N)c3c(cc(N)cc3)nc2cc1 INCHI=InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) INCHIAUX=CIKWKGFPFXJVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149123 SCANS=19399 44.049496 0.435 171.091583 1.149 181.075821 0.482 197.094528 45.868 197.110489 0.877 197.137589 0.379 198.102341 3.616 209.070923 0.791 225.089584 26.367001 225.109909 0.306 226.097397 100.0 226.11731 1.362 226.138138 0.654 226.150177 0.658 254.128479 29.108999 254.151154 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010149124 PEPMASS=319.096 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=MCE-DRUG NAME=phenolphthalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 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=3 SPECTRUMID=CCMSLIB00010149124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149124 SCANS=19400 50.015102 0.171 51.022968 0.329 53.038578 0.193 55.017883 0.121 56.26368 0.234 56.964741 2.473 63.02285 0.619 65.038551 0.569 74.014969 0.461 75.022858 0.233 76.030647 0.46 77.038536 3.3 78.046295 0.171 84.959579 4.428 87.02282 0.179 89.03846 0.684 91.017883 0.076 91.054153 1.055 93.033592 0.209 95.049103 4.701 96.044258 0.065 98.015015 0.764 99.022804 0.281 100.030663 0.256 102.046318 0.484 102.970123 0.205 103.041534 0.129 104.02578 0.043 104.049324 0.266 105.033447 12.765 105.037628 0.102 105.044823 0.751 110.015015 0.112 111.022827 0.184 111.044098 1.218 114.033707 0.146 114.046562 0.059 115.049599 0.149 115.054199 24.739 115.057053 0.145 115.059044 0.186 116.049461 0.07 119.012733 0.551 121.028458 6.634 121.039635 0.644 122.014999 0.28 123.022842 0.26 124.030663 0.161 125.038437 0.133 126.046234 0.712 127.054131 0.363 129.033478 0.188 129.044571 0.058 130.052505 0.132 131.060226 0.138 132.044312 1.127 134.978699 0.111 139.054214 0.384 140.062164 0.274 141.063522 0.209 141.069839 29.620001 141.072449 0.181 141.076355 0.199 141.080063 0.047 143.049225 0.047 144.044403 0.386 145.039398 0.132 145.064774 0.359 147.055054 0.066 148.039093 0.073 149.038528 0.476 149.713867 0.126 149.716187 0.282 149.71875 0.044 150.046326 5.852 150.049042 0.061 151.054245 6.003 152.062042 4.436 153.069855 3.465 155.048965 0.17 155.060455 0.144 158.047256 0.217 159.05513 1.016 162.973557 1.438 168.057114 2.233 169.050751 0.078 169.064865 8.943 169.069229 0.057 172.075684 0.266 173.52092 0.118 173.524094 0.161 173.526459 0.088 179.049255 0.915 179.060593 0.609 180.984161 1.093 181.064835 0.378 183.04422 0.825 187.050247 0.66 187.086533 2.159 188.070511 0.089 188.089798 0.179 188.09285 0.098 197.049088 0.1 197.059662 21.469999 197.06543 0.049 197.068069 0.07 197.070465 0.147 203.044937 0.089 205.060089 0.103 207.044266 0.771 207.055374 0.221 213.065643 0.089 215.081558 2.731 221.055847 0.057 224.062241 0.143 225.002914 0.285 225.012894 0.222 225.034424 0.087 225.037811 0.356 225.041656 0.588 225.044266 0.53 225.054657 100.0 225.065247 0.459 225.067795 0.822 225.071472 0.121 225.075409 0.16 225.078537 0.099 225.094818 0.232 225.106796 0.301 226.077576 0.215 227.085541 0.101 231.076401 0.115 233.092377 0.198 235.049973 0.059 240.987503 0.373 245.091919 0.693 249.08696 0.077 255.080536 0.3 259.071259 1.44 260.074402 0.149 273.086884 0.48 273.091644 0.084 275.102783 0.392 283.076843 0.084 284.0849 0.088 319.095795 13.569 END IONS BEGIN IONS TITLE=CCMSLIB00010149125 PEPMASS=319.096 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=MCE-DRUG NAME=phenolphthalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 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=3 SPECTRUMID=CCMSLIB00010149125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149125 SCANS=19401 53.038509 0.302 56.964684 0.318 77.038506 0.945 84.959595 4.722 95.049004 4.637 102.970116 0.48 105.033379 16.690001 105.045288 0.739 111.044113 0.248 115.054199 2.415 119.012596 0.655 121.028488 2.04 127.05394 0.475 132.044617 0.368 141.069809 22.545 144.044556 0.756 145.064636 0.342 151.054184 3.723 152.061996 4.326 153.069748 4.09 155.048676 0.226 155.061157 0.203 159.055161 1.253 162.973572 3.367 168.057098 0.509 169.064835 11.081 172.075668 0.364 173.52092 0.276 173.523941 0.376 179.04924 1.346 180.984161 2.559 181.064789 0.726 183.044296 1.089 187.050354 1.545 187.086609 2.712 188.09285 0.23 197.059601 20.856001 205.060089 0.242 207.04425 0.657 213.065643 0.208 215.081604 2.268 225.002914 0.667 225.012894 0.519 225.05452 100.0 225.094818 0.544 225.106796 0.704 226.077026 0.253 227.085541 0.237 233.092651 0.464 240.987503 0.874 245.091919 1.622 255.080536 0.701 259.071442 1.876 273.086884 1.123 273.091644 0.196 275.102783 0.918 283.076843 0.196 284.0849 0.207 319.095795 31.775999 END IONS BEGIN IONS TITLE=CCMSLIB00010149126 PEPMASS=319.096 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=MCE-DRUG NAME=phenolphthalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 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=3 SPECTRUMID=CCMSLIB00010149126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149126 SCANS=19402 53.038509 1.263 56.964684 1.331 77.038506 3.951 84.959579 19.750999 95.049004 19.396999 102.970116 2.009 105.033379 69.814003 105.045288 3.093 111.044113 1.039 115.054199 10.102 119.012596 2.741 121.028366 8.535 127.05394 1.985 132.044617 1.541 141.069809 94.303001 144.044556 3.164 145.064636 1.429 151.054184 15.573 152.061996 18.096001 153.069733 17.106001 155.048676 0.947 155.061157 0.848 159.055161 5.243 162.973358 1.294 168.057098 2.129 169.064835 46.348999 172.075668 1.521 173.52092 1.154 179.04924 5.629 181.064789 3.035 183.044296 4.556 187.050354 6.464 187.086609 11.343 188.09285 0.963 197.059601 87.238998 205.060089 1.011 207.04425 2.747 213.065643 0.869 215.081894 7.235 225.054642 100.0 226.077026 1.056 227.085541 0.993 233.092361 0.883 255.080536 2.934 273.091644 0.819 283.076843 0.822 284.0849 0.864 END IONS BEGIN IONS TITLE=CCMSLIB00010149127 PEPMASS=319.096 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=MCE-DRUG NAME=phenolphthalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 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=3 SPECTRUMID=CCMSLIB00010149127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149127 SCANS=19403 84.959702 0.685 105.033379 0.427 121.02919 0.348 153.070068 0.265 162.973633 3.367 180.984299 2.34 187.086594 1.091 197.059662 1.19 215.081558 2.268 225.003021 0.667 225.012894 0.519 225.054535 100.0 225.095123 0.544 225.106888 0.704 233.092789 0.464 245.09198 1.622 259.071381 1.876 273.087402 0.844 275.102997 0.918 319.096039 5.675 END IONS BEGIN IONS TITLE=CCMSLIB00010149128 PEPMASS=319.096 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=MCE-DRUG NAME=phenolphthalein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 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=3 SPECTRUMID=CCMSLIB00010149128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149128 SCANS=19404 162.973526 3.528 173.523941 0.619 180.984039 4.212 215.080963 0.995 225.00267 0.494 225.054428 100.0 225.09433 0.543 225.106644 0.744 240.987503 1.438 245.091675 0.73 259.071564 1.991 273.086517 1.849 275.10257 1.5 319.095764 52.292999 END IONS BEGIN IONS TITLE=CCMSLIB00010149129 PEPMASS=338.175 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=MCE-DRUG NAME=Olopatadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- INCHIAUX=JBIMVDZLSHOPLA-LSCVHKIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149129 SCANS=19405 41.038593 0.437 42.033798 1.956 43.017841 0.573 44.049618 0.338 51.022915 2.54 53.038544 1.335 55.01775 1.101 58.065041 19.698 63.022835 1.808 65.038483 7.469 67.054115 2.763 70.064903 5.091 71.012611 1.005 71.072571 0.424 72.080605 0.828 74.014977 0.479 75.022781 0.363 76.030624 0.528 77.038445 2.84 78.046272 1.044 79.054054 1.462 81.069702 2.328 82.064796 0.65 84.080612 19.666 85.088463 2.199 87.022835 0.791 89.038429 3.022 91.054085 22.927999 91.056641 0.407 92.061943 2.274 93.069717 2.43 94.041138 0.396 95.049011 11.873 98.014984 1.041 99.022911 0.375 100.030655 0.255 102.046303 1.63 103.054115 0.387 105.044586 1.607 105.069633 0.726 107.048843 0.455 109.064598 3.181 110.014961 0.35 111.022842 0.858 113.038345 0.226 115.054131 16.768999 116.061874 0.495 117.069748 25.205999 119.049011 3.216 120.056854 2.914 121.007111 0.288 121.064659 0.937 122.014969 1.699 123.02282 0.718 123.033913 0.424 123.0439 12.315 124.030579 0.23 126.046234 1.154 127.053986 0.288 128.061783 1.288 129.069748 4.705 131.048859 1.753 131.085129 0.341 131.999344 0.261 135.022659 0.298 137.038559 0.362 137.059631 8.156 137.954346 0.491 139.054184 0.791 141.057541 0.398 141.069794 24.174 142.077744 1.164 143.085495 0.734 145.064224 0.417 147.043976 0.423 149.038666 0.257 149.059723 0.532 149.70578 0.262 149.70993 0.32 149.713165 0.474 149.716446 0.879 149.719757 0.36 149.725952 0.26 150.046295 4.156 151.054062 0.351 152.06189 3.786 161.03833 0.586 161.05957 0.767 162.04631 0.393 163.054077 3.015 164.061996 0.867 165.038422 0.411 165.046158 0.341 165.054596 56.021 165.060974 0.348 165.069672 3.953 166.077621 0.401 169.064835 1.506 173.119919 1.316 173.516068 0.392 173.520309 0.537 173.523788 0.653 173.526352 0.323 173.532333 0.397 174.046402 1.627 174.127365 0.262 175.054138 0.289 178.077744 2.509 179.085587 6.363 186.12738 0.628 189.05452 0.836 189.069901 3.981 190.07756 1.891 191.085464 2.846 193.101151 1.698 195.079605 0.33 202.077591 6.666 203.085403 10.621 204.093277 5.924 205.065231 0.852 205.101166 2.018 206.072449 0.689 207.080795 2.308 209.096481 0.329 213.069855 0.415 214.07753 0.498 215.085617 2.751 216.094208 0.254 217.101486 1.095 218.072632 1.197 219.08049 3.942 219.116989 4.122 220.088715 0.517 221.09639 5.408 224.061996 0.727 225.069901 0.365 226.077667 2.282 227.085464 1.994 228.093277 4.973 229.101196 9.801 230.109009 0.456 231.080414 10.244 231.116165 0.266 232.088287 15.447 232.114883 0.384 233.096161 1.569 234.104218 3.178 245.09639 0.725 246.103836 0.684 247.075745 0.261 247.096756 0.434 247.099579 0.278 247.11171 61.610001 249.12851 0.57 252.078476 1.352 253.086014 2.57 265.088684 0.439 293.117889 5.161 338.080505 0.767 338.175079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149130 PEPMASS=338.175 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=MCE-DRUG NAME=Olopatadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- INCHIAUX=JBIMVDZLSHOPLA-LSCVHKIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149130 SCANS=19406 42.033798 1.956 43.017822 0.489 44.049618 0.338 55.017632 0.733 58.065041 19.698 65.038422 0.39 70.064903 5.091 71.072571 0.424 72.080605 0.828 77.038307 0.35 79.053925 0.5 81.069572 0.781 82.064796 0.65 84.080612 19.666 85.088463 2.199 91.054016 10.102 93.069672 2.342 95.048882 2.116 105.04464 0.326 105.069633 0.726 107.048843 0.455 109.06456 3.181 115.054092 7.609 117.069771 10.686 119.048958 2.588 121.064659 0.937 123.033913 0.424 123.043869 10.379 128.061798 1.288 129.069748 4.705 131.048859 1.753 131.085129 0.341 137.059662 8.083 137.954346 0.491 141.057541 0.398 141.069824 9.609 142.077866 0.953 143.085495 0.734 145.064224 0.417 149.059723 0.532 161.05957 0.767 165.038422 0.411 165.054703 37.515999 165.069275 0.994 169.065262 0.641 173.119919 1.316 173.516068 0.392 173.520309 0.537 173.522675 0.495 173.532333 0.397 174.127365 0.262 178.077835 2.509 179.085617 6.363 186.12738 0.628 189.05452 0.836 189.071686 0.469 190.077606 0.704 191.085556 2.846 193.101151 1.698 195.079605 0.33 202.077805 1.21 203.085403 2.669 204.093369 4.971 205.065231 0.852 205.101196 2.018 206.072495 0.689 207.080872 2.308 209.096481 0.329 215.085907 2.034 216.094208 0.254 217.101639 1.095 218.072784 1.134 219.080536 3.942 219.117126 4.122 220.088715 0.517 221.09639 5.408 228.093292 1.718 229.101456 7.771 231.080627 3.706 231.116165 0.266 232.088547 10.562 232.114883 0.384 233.096222 1.569 234.104218 3.178 245.097107 0.514 247.112015 27.955999 249.12851 0.57 252.078476 1.352 253.086014 2.57 265.088684 0.439 293.117889 5.161 338.080505 0.767 338.175079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149131 PEPMASS=338.175 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=MCE-DRUG NAME=Olopatadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- INCHIAUX=JBIMVDZLSHOPLA-LSCVHKIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149131 SCANS=19407 42.033726 11.023 43.017723 2.756 55.017632 4.133 58.064884 84.561996 65.038422 2.198 70.064796 28.691999 71.072571 2.388 72.080429 4.596 77.038307 1.972 79.053925 2.82 81.069572 4.4 82.064697 3.663 84.080437 100.0 85.088272 10.078 91.053894 56.926998 93.069565 13.198 95.048813 11.926 105.04464 1.839 105.069572 4.089 107.048843 2.562 109.064461 17.926001 115.05397 42.880001 117.069603 60.216999 119.048866 14.586 121.064606 5.283 123.033913 2.39 123.043785 58.488998 128.061783 7.256 129.06955 26.513 131.048752 9.88 131.085129 1.922 137.059509 45.553001 141.057541 2.244 141.069656 54.148998 142.077469 4.711 143.085159 2.326 145.064224 2.35 149.059128 1.824 161.059158 2.183 165.038422 2.315 165.054459 93.547997 165.069275 5.603 169.06517 3.611 173.119446 2.854 173.522675 2.787 178.077835 14.137 179.08548 35.859001 189.054337 4.312 189.071686 2.645 190.077606 3.967 191.085495 16.035999 193.101181 9.571 195.079605 1.858 202.077805 6.82 203.085403 15.038 204.093262 28.014 205.064835 4.803 205.101151 9.602 206.072037 3.884 207.080765 13.004 215.0858 11.463 217.101456 6.171 218.07254 6.393 219.080505 22.214001 219.116959 16.323999 220.088715 2.914 221.096176 19.028 228.093292 9.684 229.101395 43.790001 231.080429 20.886 232.08847 59.52 233.096176 8.841 234.104233 7.55 245.097656 2.154 247.111954 42.868 252.078537 7.62 253.085922 2.448 END IONS BEGIN IONS TITLE=CCMSLIB00010149132 PEPMASS=338.175 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=MCE-DRUG NAME=Olopatadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- INCHIAUX=JBIMVDZLSHOPLA-LSCVHKIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149132 SCANS=19408 58.065098 3.604 84.080635 1.774 91.054298 0.615 117.069786 1.106 137.059799 0.584 141.069916 1.073 165.054779 6.103 173.520309 0.537 234.104309 0.454 247.111984 7.28 293.117767 5.161 338.080505 0.767 338.175079 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149133 PEPMASS=338.175 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=MCE-DRUG NAME=Olopatadine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- INCHIAUX=JBIMVDZLSHOPLA-LSCVHKIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149133 SCANS=19409 42.033955 2.34 43.018002 0.733 44.049618 0.902 58.065151 52.505001 70.065071 8.759 72.080772 2.206 82.065025 0.773 84.080772 52.418999 85.088623 5.862 91.054222 14.239 93.069923 2.564 95.049255 1.005 105.06971 1.58 107.048843 0.693 109.064812 3.274 115.054276 13.0 117.069946 27.591999 119.049248 2.245 121.064758 1.366 123.044067 11.921 128.061829 1.346 129.069946 12.226 131.049072 2.425 137.059845 17.371 137.954346 1.309 141.070007 22.976999 142.078217 2.541 143.085693 1.957 149.060074 1.418 161.059784 2.046 165.05481 100.0 169.065384 1.161 173.120102 3.508 173.516068 1.045 173.532333 1.058 174.127365 0.698 178.07785 1.197 179.085876 8.506 186.12738 1.674 189.054688 2.229 191.085724 2.745 193.101074 2.369 203.085388 1.886 204.093735 4.05 205.06601 1.149 205.101242 5.38 206.073227 1.167 207.080994 5.171 209.096481 0.877 215.086212 2.043 216.094208 0.676 217.101898 2.019 218.073456 1.141 219.080597 7.024 219.117249 10.988 221.096527 14.416 229.101532 16.718 231.081467 2.357 231.116165 0.709 232.088654 18.429001 232.114883 1.024 233.096268 3.397 234.104187 8.472 245.09671 1.37 247.11203 74.516998 249.12851 1.518 252.0784 3.252 253.086029 6.85 265.088684 1.171 293.118378 3.431 338.174957 9.846 END IONS BEGIN IONS TITLE=CCMSLIB00010149134 PEPMASS=405.145 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=MCE-DRUG NAME=bentiromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 INCHIAUX=SPPTWHFVYKCNNK-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149134 SCANS=19410 42.033859 0.245 49.007347 0.04 50.015125 0.922 51.022907 33.317001 51.02512 0.105 53.038555 1.874 55.017845 0.09 60.023403 0.099 60.027065 0.122 67.054161 0.086 75.022804 0.072 76.030807 0.047 77.033577 0.035 77.038467 30.85 77.04071 0.471 77.043289 0.057 81.033394 0.083 91.054153 0.119 92.049316 0.069 95.045441 0.085 95.049034 29.743999 95.051788 0.441 95.055168 0.077 97.053284 0.054 104.025734 0.044 105.021317 0.069 105.024361 0.075 105.026245 0.077 105.02964 0.36 105.033325 100.0 105.036606 1.441 105.038727 0.374 105.042007 1.426 105.044571 5.05 105.047318 0.066 105.050163 0.739 105.054543 0.278 105.058907 0.139 105.063988 0.105 106.041473 0.035 118.06501 0.102 119.04908 0.092 120.044136 0.7 121.028397 0.117 136.075455 0.167 146.059967 0.063 149.713989 0.119 149.716492 0.196 173.515411 0.071 173.521591 0.051 173.523804 0.115 173.527359 0.1 197.0961 0.255 223.075317 0.051 240.012375 0.067 240.043747 0.319 240.08754 0.061 240.090851 0.045 240.101959 50.327 240.116257 0.079 240.1595 0.316 241.105179 0.077 268.029053 0.106 268.045044 0.068 268.097076 15.214 268.163971 0.085 283.107971 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010149135 PEPMASS=405.145 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=MCE-DRUG NAME=bentiromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 INCHIAUX=SPPTWHFVYKCNNK-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149135 SCANS=19411 51.022839 0.422 53.038338 0.541 60.023403 0.144 60.027065 0.178 77.038498 1.784 95.048798 9.165 95.056137 0.112 105.02652 0.112 105.03315 100.0 105.042068 2.079 105.04583 1.817 105.050255 1.077 105.054543 0.405 105.059242 0.203 105.063988 0.154 119.049042 0.135 120.044075 1.02 136.075394 0.243 173.515411 0.103 173.527908 0.146 197.095978 0.19 240.012375 0.097 240.043747 0.465 240.101959 73.349998 240.1595 0.461 241.105179 0.112 268.029053 0.154 268.045044 0.1 268.097076 22.174999 268.163971 0.124 283.107971 0.252 END IONS BEGIN IONS TITLE=CCMSLIB00010149136 PEPMASS=405.145 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=MCE-DRUG NAME=bentiromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 INCHIAUX=SPPTWHFVYKCNNK-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149136 SCANS=19412 51.022839 0.422 53.038338 0.541 77.038345 1.784 95.048798 9.165 95.056137 0.112 105.033096 100.0 105.042221 2.079 105.04583 1.817 105.050255 1.077 105.054543 0.405 105.059242 0.203 105.063988 0.154 119.049042 0.135 120.044075 1.02 136.075394 0.243 173.527908 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010149137 PEPMASS=405.145 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=MCE-DRUG NAME=bentiromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 INCHIAUX=SPPTWHFVYKCNNK-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149137 SCANS=19413 60.023445 0.213 60.027199 0.146 77.03997 0.145 105.02652 0.166 105.033798 9.845 173.515411 0.152 240.012375 0.144 240.043976 0.63 240.102066 100.0 240.159851 0.567 268.029053 0.228 268.045044 0.147 268.097107 32.820999 268.163971 0.183 283.107941 0.373 END IONS BEGIN IONS TITLE=CCMSLIB00010149138 PEPMASS=405.145 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=MCE-DRUG NAME=bentiromide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 INCHIAUX=SPPTWHFVYKCNNK-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149138 SCANS=19414 60.02335 0.145 60.026989 0.242 77.039734 0.138 105.033203 25.771 105.04052 0.286 197.095978 0.259 240.043549 0.635 240.101852 100.0 240.159195 0.628 241.105179 0.153 268.097015 8.863 283.108002 0.324 END IONS BEGIN IONS TITLE=CCMSLIB00010149139 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149139 SCANS=19415 43.017841 7.271 45.033508 4.283 53.038521 4.235 55.017815 2.697 57.033413 11.801 61.028305 12.566 69.033302 24.653 73.028282 4.018 81.033371 5.512 85.028198 100.0 91.038857 5.655 97.028252 13.651 99.043907 4.161 109.028236 8.118 127.038734 23.986 145.049332 41.026001 149.69957 3.087 149.706055 4.918 149.71315 6.751 149.714828 15.147 149.71933 7.416 149.726822 5.216 163.059952 19.398001 173.51413 9.449 173.516144 12.439 173.520081 18.302 173.524475 20.603001 173.53389 10.098 325.113159 49.912998 END IONS BEGIN IONS TITLE=CCMSLIB00010149140 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149140 SCANS=19416 69.033188 24.910999 85.028084 97.672997 97.028206 23.197001 127.038589 18.650999 145.049301 56.515999 149.713486 12.397 163.059952 38.862999 173.51413 18.931 173.516144 24.92 173.520081 36.667999 173.525116 41.196999 173.53389 20.231001 173.535339 13.011 325.113159 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149141 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149141 SCANS=19417 69.033188 25.504999 85.028114 100.0 97.028206 23.75 127.038742 19.094999 149.713486 12.693 173.516251 25.514 173.535339 13.321 END IONS BEGIN IONS TITLE=CCMSLIB00010149142 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149142 SCANS=19418 145.049118 17.200001 163.060181 16.306999 173.516037 21.691999 173.520081 36.667999 173.534973 14.882 325.11322 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149143 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149143 SCANS=19419 85.027962 37.118999 127.03833 16.978001 145.049362 87.233002 163.05986 59.986 173.51413 29.219999 173.525116 63.588001 173.533081 31.226 325.113098 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149144 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149144 SCANS=19420 69.033188 25.504999 85.028114 100.0 97.028206 23.75 127.038742 19.094999 173.516251 25.514 173.535339 13.321 END IONS BEGIN IONS TITLE=CCMSLIB00010149145 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149145 SCANS=19421 145.049118 17.200001 163.060181 16.306999 173.520081 36.667999 325.113281 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149146 PEPMASS=973.324 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=MCE-DRUG NAME=alpha-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 INCHIAUX=HFHDHCJBZVLPGP-RWMJIURBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149146 SCANS=19422 85.027962 37.118999 127.03833 16.978001 145.049377 87.233002 163.05986 59.986 173.51413 29.219999 173.533081 31.226 325.113098 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149152 PEPMASS=441.132 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=MCE-DRUG NAME=GSK-2018682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149152 SCANS=19428 41.038643 0.652 43.054272 0.3 45.033409 0.334 46.968361 0.256 48.983986 0.757 54.03381 0.104 55.017853 0.408 61.979176 0.418 62.963192 0.279 64.01815 0.475 65.002167 0.128 65.02597 0.619 68.997086 0.088 69.03347 2.449 72.980125 0.079 72.983887 71.459999 72.986237 0.537 72.988434 0.172 77.002136 0.193 78.046379 0.097 79.021057 0.186 82.028664 0.827 83.036507 0.128 84.983917 0.183 86.96315 0.061 89.038498 0.258 89.059601 0.263 90.010429 0.955 91.054131 0.063 92.013 0.259 92.997055 0.657 95.049095 0.084 98.975121 0.21 99.971031 0.072 99.994797 4.302 100.978844 0.633 102.046341 0.501 104.049355 0.053 109.979164 0.099 115.054153 0.076 116.049408 0.243 116.985596 0.148 117.057281 0.182 118.005318 0.315 127.989708 7.035 128.034103 0.067 128.049393 0.374 128.062012 0.132 129.044769 0.057 129.057236 1.254 129.069839 0.126 130.065094 0.109 131.060349 0.082 133.086044 0.306 134.060013 0.28 137.059448 0.566 138.018509 0.098 139.054214 0.508 140.049438 0.24 142.052551 0.125 143.060349 0.382 143.072891 0.056 144.080688 0.114 145.064774 0.066 146.000275 18.302 146.005112 0.134 146.009842 0.133 146.060059 0.083 149.715805 0.264 153.044724 0.09 154.065063 0.362 155.060577 0.055 155.072891 0.141 155.955154 0.13 155.962189 0.056 155.966141 0.102 155.968567 0.058 155.972824 0.086 155.974869 0.246 155.97702 0.642 155.984573 100.0 155.991577 0.772 155.995682 8.433 155.998428 0.063 156.000854 0.079 156.004898 0.079 156.014587 0.26 156.023956 0.15 156.08075 1.33 157.063461 0.156 157.088608 1.398 158.071274 0.328 161.046829 0.053 164.049469 0.084 166.065201 0.431 167.073029 1.453 169.063614 0.069 170.07135 3.134 171.091675 0.24 172.075684 0.062 173.518356 0.162 173.521698 0.12 173.524277 0.211 177.112335 0.126 179.060455 0.245 180.068283 0.112 181.076141 0.261 183.079346 0.06 184.075592 0.078 185.083664 0.681 193.063492 0.082 196.086823 0.078 197.094772 0.127 197.988724 0.268 197.997665 0.189 198.031769 39.153999 198.074295 0.235 198.086899 0.117 198.102631 0.169 199.086655 0.229 206.071533 0.15 207.079269 0.413 208.087067 3.423 226.097763 6.214 244.108322 0.215 441.13269 0.369 END IONS BEGIN IONS TITLE=CCMSLIB00010149153 PEPMASS=441.132 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=MCE-DRUG NAME=GSK-2018682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149153 SCANS=19429 45.033409 0.548 69.033257 0.241 72.983681 5.45 79.021057 0.306 82.028381 0.368 89.059601 0.431 90.010201 0.675 98.975121 0.345 99.994537 0.528 116.985596 0.244 118.005119 0.279 127.989571 2.408 133.086044 0.502 137.059448 0.93 146.000153 11.6 146.009842 0.218 155.955154 0.214 155.984558 100.0 156.014587 0.427 156.023956 0.246 170.07132 0.283 173.518356 0.267 173.524841 0.342 177.112335 0.208 197.988724 0.44 197.997665 0.311 198.031769 64.311996 198.074295 0.386 198.086899 0.192 208.087082 0.444 226.097778 10.206 244.108322 0.353 441.13269 0.607 END IONS BEGIN IONS TITLE=CCMSLIB00010149154 PEPMASS=441.132 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=MCE-DRUG NAME=GSK-2018682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149154 SCANS=19430 45.03334 0.548 69.033257 0.241 72.983681 5.45 79.02092 0.255 82.028381 0.368 90.010201 0.675 98.975121 0.345 99.994537 0.528 116.985596 0.244 118.005119 0.279 127.989571 2.408 137.059494 0.93 146.000153 11.6 146.009842 0.218 155.984497 100.0 156.023956 0.246 170.07132 0.283 173.518356 0.267 208.087082 0.444 END IONS BEGIN IONS TITLE=CCMSLIB00010149155 PEPMASS=441.132 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=MCE-DRUG NAME=GSK-2018682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149155 SCANS=19431 79.021126 0.38 89.059586 0.505 133.086105 0.508 155.955154 0.333 155.984665 57.912998 156.014282 0.3 173.524048 0.532 197.988724 0.685 197.997665 0.483 198.031815 100.0 198.074326 0.6 198.086899 0.299 226.097824 15.87 244.108566 0.358 441.13269 0.943 END IONS BEGIN IONS TITLE=CCMSLIB00010149156 PEPMASS=441.132 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=MCE-DRUG NAME=GSK-2018682 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149156 SCANS=19432 45.033573 0.368 79.021118 0.474 89.059608 0.668 133.085999 0.778 137.059296 0.348 155.984604 100.0 156.014725 0.661 173.525711 0.491 177.112335 0.322 198.031723 75.378998 198.074249 0.561 226.097687 9.319 244.10817 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010149162 PEPMASS=392.123 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=MCE-DRUG NAME=Zidebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 INCHI=InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 INCHIAUX=YCZPXRQPDCXTIO-BBBLOLIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149162 SCANS=19438 42.033913 1.227 43.02914 0.343 44.013168 1.238 44.049515 2.604 53.038597 0.377 54.033878 0.264 55.054249 4.742 56.049477 22.910999 57.069923 0.745 59.060368 3.03 67.041641 0.869 67.054169 1.622 68.049377 1.774 70.065125 0.284 71.023987 0.211 74.023666 0.363 80.049416 1.893 82.028732 0.812 82.065086 17.594999 83.049156 0.364 83.060333 0.731 84.077736 0.416 84.080681 100.0 84.083084 1.419 84.086189 1.83 84.089493 1.263 84.092216 0.991 85.076027 0.264 95.060379 0.257 97.039673 0.231 97.075775 2.938 98.060104 0.261 98.083771 0.594 99.091606 4.001 100.075623 2.343 100.086937 0.206 101.034531 0.209 111.055321 0.396 112.075638 43.660999 112.086922 0.273 115.086555 19.785999 115.088638 0.221 123.055313 0.394 124.086823 1.005 125.07093 10.155 126.102554 4.982 127.086494 0.672 128.081848 2.46 129.102066 10.298 130.086212 2.387 140.082077 0.681 141.065872 2.999 143.081619 0.318 144.113129 3.147 149.714111 0.982 149.71669 1.054 154.097458 10.828 155.092667 0.297 156.112961 0.642 158.091995 0.867 169.060837 2.001 170.092575 0.62 173.520599 0.486 173.523758 0.647 173.52655 0.343 173.5289 0.475 201.098511 3.086 204.113251 1.422 205.121124 0.3 213.098465 0.499 223.155334 0.912 232.15596 0.325 233.139862 8.137 239.150223 1.086 250.166397 1.637 251.15033 1.311 268.177155 7.742 279.14505 0.538 312.167053 56.25 392.124115 1.664 END IONS BEGIN IONS TITLE=CCMSLIB00010149163 PEPMASS=392.123 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=MCE-DRUG NAME=Zidebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 INCHI=InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 INCHIAUX=YCZPXRQPDCXTIO-BBBLOLIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149163 SCANS=19439 44.049416 2.012 55.054085 1.683 56.049347 11.528 59.060165 0.719 67.054047 0.996 68.049301 2.112 80.049309 1.893 82.064903 7.404 83.06031 0.871 84.080544 100.0 84.086319 2.179 84.089493 1.504 84.092216 1.18 97.075706 3.498 98.083649 0.708 99.091476 3.113 100.075455 2.619 112.075478 23.608 115.086266 5.96 124.086716 0.594 125.070763 4.21 126.102463 3.644 127.086403 0.8 128.081787 1.613 129.101852 9.188 130.086121 2.175 140.082321 0.538 141.065842 3.396 144.113052 2.27 154.097229 6.375 156.112961 0.765 158.091995 1.032 169.060715 1.445 173.520599 0.579 173.5289 0.565 201.098648 0.993 223.155334 1.086 233.139786 4.95 239.150085 1.293 250.166397 1.949 251.15033 1.561 268.177094 9.219 279.14505 0.64 312.167053 66.977997 392.124115 1.981 END IONS BEGIN IONS TITLE=CCMSLIB00010149164 PEPMASS=392.123 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=MCE-DRUG NAME=Zidebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 INCHI=InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 INCHIAUX=YCZPXRQPDCXTIO-BBBLOLIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149164 SCANS=19440 44.049416 2.012 55.054085 1.683 56.049347 11.528 59.060165 0.719 67.054047 0.996 68.049301 2.112 80.049309 1.893 82.064903 7.404 83.06031 0.871 84.080544 100.0 84.086319 2.179 84.089493 1.504 84.092216 1.18 97.075844 1.904 98.083649 0.708 99.091476 3.113 100.075455 2.619 112.075516 23.608 115.086472 1.686 125.070763 4.21 126.102509 3.644 127.086403 0.8 128.081787 1.613 130.086182 2.175 141.065842 3.396 144.11319 2.27 154.097473 1.235 169.060715 1.445 201.098648 0.993 END IONS BEGIN IONS TITLE=CCMSLIB00010149165 PEPMASS=392.123 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=MCE-DRUG NAME=Zidebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 INCHI=InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 INCHIAUX=YCZPXRQPDCXTIO-BBBLOLIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149165 SCANS=19441 84.080399 2.148 97.075699 5.223 112.075356 7.122 115.08625 8.899 124.0868 0.844 126.102272 1.225 129.101898 11.12 130.085938 1.205 140.082321 0.803 144.112747 1.45 154.097244 9.518 156.1129 1.141 158.091827 1.218 173.520599 0.865 223.155304 1.11 233.139908 4.199 239.150055 1.93 250.166382 0.966 251.150467 1.57 268.177155 8.173 279.14505 0.956 312.167114 100.0 392.124054 0.841 END IONS BEGIN IONS TITLE=CCMSLIB00010149166 PEPMASS=392.123 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=MCE-DRUG NAME=Zidebactam [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 INCHI=InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 INCHIAUX=YCZPXRQPDCXTIO-BBBLOLIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149166 SCANS=19442 97.07563 4.669 112.075264 3.059 115.086205 5.809 124.086632 0.947 129.101807 14.645 154.097137 7.378 156.113037 0.816 158.092117 1.646 173.5289 0.901 223.15535 1.731 233.139725 7.89 239.150177 0.887 250.166397 3.106 251.150238 2.488 268.177063 14.695 312.166962 100.0 392.124146 3.158 END IONS BEGIN IONS TITLE=CCMSLIB00010149167 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149167 SCANS=19443 41.038666 0.192 42.033901 3.03 44.049564 2.794 47.468323 0.556 47.471085 0.361 51.022961 0.721 53.038605 0.334 54.033871 0.552 55.054211 0.139 56.049515 5.777 58.065159 0.927 60.790379 0.235 61.010643 0.286 63.022888 0.189 65.038574 0.749 67.041626 0.242 67.054214 0.313 68.049477 33.236 68.053032 0.513 69.044716 0.537 69.057281 0.651 70.065132 5.682 71.060356 0.529 72.080803 0.091 75.022873 0.153 77.038551 1.128 79.054268 0.151 80.049438 0.735 81.044731 0.26 81.057297 0.381 82.052567 0.385 82.065117 1.298 83.060364 2.615 84.068184 0.178 84.080765 0.349 85.076042 1.863 87.091675 0.247 88.021538 0.268 89.038551 0.311 90.037163 1.396 90.046387 0.367 91.05423 1.783 92.049477 1.434 93.057312 0.461 94.052567 0.127 94.065109 1.244 95.049126 5.095 95.060356 0.426 96.068192 0.262 96.080757 0.205 97.076012 0.43 99.091675 0.342 102.046371 0.289 103.054214 2.548 104.049469 1.393 105.044739 0.761 105.069893 0.411 106.065109 2.619 107.060287 0.498 108.06823 0.172 109.076073 1.041 110.071281 0.161 110.083855 0.853 111.091721 4.864 115.05423 1.373 116.0495 1.648 117.048187 0.353 117.05732 7.973 118.052612 0.131 118.065132 3.996 119.060379 0.562 120.080795 0.445 121.075958 0.199 122.071266 0.422 123.091667 0.8 124.086929 0.466 125.107346 0.098 128.0495 0.339 128.052856 1.622 128.061935 0.102 129.044739 0.175 129.057327 0.264 129.069916 0.111 130.065155 12.198 130.067505 0.188 131.06041 2.145 131.072983 0.346 132.068207 0.812 132.080826 3.199 133.07605 3.871 134.071365 0.231 134.083862 0.255 135.091721 0.102 136.087112 0.133 137.107422 0.273 139.054291 0.155 140.049484 0.245 142.052567 0.257 142.06514 0.611 143.06044 0.314 143.072983 0.436 144.068314 0.333 144.080872 0.64 145.076065 1.282 146.060089 0.442 146.071533 0.129 146.083771 0.124 147.091766 0.236 148.086945 0.11 149.713791 0.35 149.715576 0.486 149.718964 0.164 149.722183 0.118 150.102783 0.217 154.065201 0.205 155.060379 0.388 156.068222 1.268 156.080887 0.189 157.076172 3.108 158.071304 0.163 158.083908 1.045 158.096481 0.154 159.091766 11.422 159.095871 0.109 160.07579 0.186 160.086929 0.438 164.118134 0.273 165.113678 0.096 166.065262 0.139 167.064865 0.216 167.073029 0.215 168.068344 0.215 168.081039 0.154 169.076248 0.451 170.071472 0.204 170.083786 0.145 171.091812 1.42 172.08725 0.781 172.099533 0.133 173.094818 0.142 173.107513 0.229 173.518936 0.337 173.521118 0.14 173.522705 0.387 173.524948 0.4 174.102829 0.601 175.110336 0.116 177.113632 0.189 181.076202 0.31 182.084106 0.258 183.078918 0.299 183.09198 0.601 184.087143 0.803 185.074463 1.061 185.09494 0.185 185.107498 0.515 186.102753 1.902 194.084061 0.115 195.091797 0.254 196.087067 0.448 197.094925 0.162 197.107437 0.18 198.102692 2.023 199.110672 0.184 199.123367 0.113 200.118408 13.095 202.134247 1.138 205.076111 0.292 206.071442 0.174 207.091888 0.198 208.087082 0.15 209.107483 0.135 210.102844 0.654 211.098221 0.281 212.118439 1.119 222.102707 0.287 223.097748 0.122 224.118515 0.731 225.113739 2.0 226.13414 0.492 238.12149 0.172 238.134048 0.199 239.129349 7.358 240.137177 7.436 240.148621 0.107 241.145004 1.756 243.141815 0.2 243.145981 0.67 243.14888 0.474 243.160675 100.0 243.172241 0.419 243.175369 0.568 243.179825 0.262 243.187866 0.106 243.218948 0.339 255.160095 0.401 267.160553 10.37 283.192139 0.357 284.187408 4.302 310.202698 0.398 427.227417 25.089001 END IONS BEGIN IONS TITLE=CCMSLIB00010149168 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149168 SCANS=19444 42.034 0.617 44.049614 1.878 47.468323 1.32 47.471085 0.857 56.049545 3.006 58.065159 0.853 61.010643 0.678 68.049484 78.914001 68.053032 1.219 70.065132 5.284 80.049393 1.367 82.065147 2.626 83.060349 2.268 84.080757 0.829 85.07605 1.168 88.021538 0.637 90.037163 3.314 94.065048 1.312 97.075935 0.858 99.091667 0.813 106.06485 0.717 107.059906 0.593 109.076157 1.223 110.083824 0.946 111.091751 4.748 117.048187 0.839 117.05751 0.614 118.065125 2.143 123.091644 0.6 128.052856 3.852 130.065186 3.41 132.080841 1.228 133.076096 3.307 144.080902 0.719 145.075943 0.746 150.102844 0.514 157.076523 2.877 159.091827 6.517 160.086899 0.792 164.118042 0.568 167.064865 0.513 169.076431 0.65 171.091858 3.373 172.087555 0.685 173.518936 0.801 173.521851 0.713 174.102936 1.111 183.077927 0.687 183.092453 0.982 185.074463 2.52 185.107544 1.223 186.102753 3.159 198.102676 4.804 200.118469 9.219 202.134354 1.715 210.103027 1.554 212.118439 2.658 224.118637 1.736 225.114105 0.907 226.134232 1.167 239.129456 7.164 240.137253 9.541 241.144928 2.353 243.16069 100.0 243.218948 0.805 255.160095 0.953 267.160645 10.641 284.187439 5.8 310.202698 0.944 427.227417 59.570999 END IONS BEGIN IONS TITLE=CCMSLIB00010149169 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149169 SCANS=19445 42.034 0.782 44.049603 2.38 56.049541 3.81 58.065159 1.081 61.010643 0.859 68.049484 100.0 68.052971 1.544 70.06514 6.696 80.049408 1.733 82.06514 3.327 83.060356 2.874 84.080757 1.05 85.07605 1.48 88.021538 0.807 90.037148 4.2 94.065048 1.663 97.075935 1.087 99.091667 1.03 106.06485 0.908 107.059906 0.752 109.076157 1.55 110.083824 1.199 111.091743 6.016 117.04805 1.063 117.05751 0.778 118.065041 2.716 123.091644 0.761 128.052902 4.513 130.065201 4.321 132.080841 1.556 133.076111 4.191 144.080902 0.911 145.075943 0.945 157.07634 3.645 159.091812 8.258 160.086899 1.003 169.076431 0.824 171.091873 4.274 172.087555 0.868 174.102951 1.407 183.077927 0.87 183.092453 1.244 185.07431 0.731 185.107513 1.55 186.102692 4.003 198.102676 6.088 200.118515 11.682 202.134232 2.173 210.103027 1.969 212.118408 3.368 224.118515 2.2 225.114105 1.149 226.134094 1.479 239.129425 9.078 240.137283 12.09 241.144821 2.824 243.160706 61.346001 255.159424 0.914 267.160614 3.984 284.187042 0.954 END IONS BEGIN IONS TITLE=CCMSLIB00010149170 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149170 SCANS=19446 47.468323 2.215 47.471085 1.439 68.049477 3.433 173.521851 1.198 243.160721 16.249001 267.160278 1.278 284.187561 1.729 427.227417 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149171 PEPMASS=427.227 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=MCE-DRUG NAME=Teneligliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 INCHIAUX=WGRQANOPCQRCME-PMACEKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149171 SCANS=19447 44.049652 0.543 56.049561 0.934 68.049477 55.919998 68.053108 0.901 70.065109 2.873 80.049362 0.854 82.065155 1.164 83.060341 0.944 90.037178 2.956 111.091766 2.082 117.048378 0.602 118.065399 0.619 128.052826 3.852 130.065125 0.652 133.076065 1.18 150.102844 0.514 157.077179 0.827 159.091919 1.555 164.118042 0.568 167.064865 0.513 171.091843 1.752 173.518936 0.801 174.102921 0.573 185.074493 2.52 185.10762 0.53 186.10289 1.348 198.102676 1.983 200.118408 7.661 202.134506 1.494 212.1185 1.906 224.118774 1.442 226.134369 1.057 239.129486 5.756 240.137222 5.994 241.14502 2.353 243.160675 100.0 243.218948 0.805 255.160614 0.953 267.160675 10.641 284.187469 5.8 310.202698 0.944 427.227295 3.761 END IONS BEGIN IONS TITLE=CCMSLIB00010149172 PEPMASS=438.272 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=MCE-DRUG NAME=XL228 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149172 SCANS=19448 41.038624 0.837 42.033733 3.565 43.029171 0.942 43.054295 0.534 44.049507 20.721001 48.695259 1.727 48.698101 2.034 52.018215 0.877 53.038616 0.767 54.033833 6.156 55.02916 0.64 55.054237 2.211 56.049492 4.489 57.044762 0.756 58.064983 8.501 66.033836 0.831 67.029076 2.707 68.049355 1.52 69.044701 1.828 70.064865 3.74 72.080528 1.846 79.054085 2.543 80.049446 2.355 81.04467 8.119 81.057274 1.774 82.028549 1.842 82.064964 6.828 84.080574 10.808 85.075905 1.742 90.033875 0.81 93.044708 1.06 94.065018 4.371 95.049095 1.306 95.060394 1.04 96.044327 1.633 96.08065 13.52 97.075966 0.74 98.07119 0.948 99.091194 1.439 101.107147 5.91 105.044708 0.707 106.040108 0.705 107.060371 2.198 108.055557 0.997 108.068176 1.475 109.063423 1.479 110.07122 3.743 122.071304 0.934 124.050545 1.59 124.065514 1.226 124.075584 27.716999 124.086411 1.339 134.07132 0.635 135.066498 2.512 136.086853 1.969 146.071289 0.851 147.066422 0.69 148.07428 0.799 148.086899 1.623 149.082138 5.187 149.702271 0.959 149.705872 0.943 149.70932 1.34 149.713989 2.401 149.716797 2.825 149.722061 1.476 149.727676 0.855 149.731018 0.644 150.102493 4.051 152.093292 1.663 160.087006 2.382 163.061478 0.592 164.09317 7.402 172.086975 0.555 173.082306 10.563 173.515732 1.45 173.52153 1.061 173.524109 2.277 173.525894 1.735 173.526917 1.99 174.07753 0.748 175.072891 2.093 175.0979 2.244 185.082153 0.585 190.10878 1.138 199.098022 3.805 200.093536 1.356 202.109039 1.217 214.108963 3.675 215.104263 11.104 216.088181 4.404 216.124695 42.570999 226.108551 0.655 227.105148 1.201 228.124573 2.482 229.119781 1.406 231.12355 2.433 232.131927 1.147 241.119949 7.947 242.139206 2.649 243.134949 1.149 244.130981 18.032 251.104172 3.112 253.12027 2.535 256.130615 3.961 256.156738 1.428 257.138519 3.879 258.146362 60.964001 268.131592 1.998 270.113251 1.297 270.146545 54.949001 282.147278 2.669 284.162872 5.943 294.146973 4.036 296.126282 3.18 296.162537 4.224 298.14032 1.326 312.157257 2.53 315.205048 8.117 325.152802 4.22 327.204651 33.785 339.168793 18.747 351.204559 3.009 355.199646 10.69 365.182739 1.531 369.215149 2.501 381.21524 2.636 396.226532 4.589 438.272675 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149173 PEPMASS=438.272 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=MCE-DRUG NAME=XL228 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149173 SCANS=19449 42.033733 3.565 44.049355 12.375 48.695259 1.727 48.698101 2.034 56.049423 1.271 58.064964 8.501 68.049271 1.327 70.064819 3.74 72.080528 1.846 79.053871 2.543 81.044464 2.205 82.028458 1.842 82.064873 6.828 84.080536 10.808 85.075829 1.742 94.064896 4.371 96.080536 12.366 99.091194 1.439 101.107147 5.91 107.060249 1.244 110.071007 2.719 124.050545 1.59 124.065514 1.226 124.075539 27.716999 124.086082 1.339 135.066406 1.9 136.086731 1.75 148.086884 1.623 149.082138 5.187 150.102493 4.051 152.093536 1.326 160.087021 2.382 164.093124 3.071 173.08226 10.563 173.515732 1.45 173.523605 2.184 173.528015 1.99 175.097839 2.244 199.098206 3.805 200.093994 1.356 202.109039 1.217 214.109009 1.872 215.104324 10.598 216.088104 3.564 216.124832 35.823002 227.105148 1.201 228.124557 2.482 229.119781 1.406 231.12355 2.433 232.131927 1.147 241.120087 7.947 242.139206 2.649 243.134949 1.149 244.130997 18.032 251.104172 3.112 253.12027 2.535 256.130615 3.961 256.156738 1.428 257.138794 2.529 258.146637 33.432999 268.131592 1.998 270.113251 1.297 270.146851 38.095001 282.147278 2.669 284.162872 5.943 294.146973 4.036 296.126282 3.18 296.163116 4.224 298.14032 1.326 312.157257 2.53 315.205048 8.117 325.152802 4.22 327.205078 33.785 339.168793 18.747 351.204559 3.009 355.199646 10.69 365.182739 1.531 369.215149 2.501 381.21524 2.636 396.226532 4.589 438.272675 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149174 PEPMASS=438.272 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=MCE-DRUG NAME=XL228 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149174 SCANS=19450 42.033733 9.358 44.049358 32.485001 56.049423 3.337 58.064968 22.316 68.049271 3.484 70.064796 9.817 72.080521 4.845 79.053871 6.676 81.044464 5.788 82.028458 4.834 82.06485 17.923 84.080513 28.372 85.075829 4.573 94.064896 11.474 96.080528 32.460999 99.091194 3.778 101.107094 15.515 107.060249 3.265 110.071007 7.137 124.050545 4.175 124.07547 71.554001 124.086082 3.516 135.066406 4.987 136.086731 4.594 148.086884 4.261 149.082138 13.616 150.102661 10.634 152.093536 3.481 160.087021 6.252 164.093124 8.062 173.082306 27.728001 173.515732 3.806 175.097839 5.891 199.098206 9.989 200.093994 3.559 202.109039 3.193 214.109009 4.913 215.104279 27.82 216.08786 9.355 216.124741 94.036003 227.105148 3.153 228.124466 4.944 229.119781 3.69 241.119934 20.862 242.139206 6.954 244.130936 47.334999 251.104233 8.169 253.119858 4.74 256.130554 10.397 257.138977 4.026 258.146515 56.351002 268.131226 5.188 270.146759 100.0 282.147125 7.007 284.162415 11.876 294.147186 5.456 296.125793 8.127 296.162659 11.089 325.152954 5.835 327.205048 19.033001 339.168976 12.782 END IONS BEGIN IONS TITLE=CCMSLIB00010149175 PEPMASS=438.272 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=MCE-DRUG NAME=XL228 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149175 SCANS=19451 48.695259 1.727 48.698101 2.034 173.523605 2.184 315.2034 1.904 355.198761 3.775 438.272583 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149176 PEPMASS=438.272 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=MCE-DRUG NAME=XL228 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149176 SCANS=19452 44.049324 4.706 58.064953 8.54 70.064888 3.611 72.080536 3.784 82.064941 6.104 84.080566 27.482 96.080551 13.041 101.107201 16.466999 124.065514 3.627 124.075607 82.039001 150.10228 9.006 173.082016 5.392 173.528015 5.89 215.104416 14.157 216.088379 9.707 216.125 57.355 228.124619 7.347 231.12355 7.202 232.131927 3.395 241.120422 10.863 243.134949 3.402 244.131073 48.777 251.104034 4.671 253.120575 7.504 256.130707 9.933 256.156738 4.227 257.138672 7.484 258.146698 98.956001 268.131927 5.915 270.113251 3.84 270.147003 82.609001 282.147522 4.384 284.163208 17.591 294.146851 11.946 296.12677 9.413 296.163635 10.454 298.14032 3.924 312.157257 7.489 315.205444 24.024 325.15271 12.49 327.205078 100.0 339.168732 55.487999 351.204559 8.905 355.199951 31.639999 365.182739 4.531 369.215149 7.403 381.21524 7.803 396.226532 13.584 438.27478 14.399 END IONS BEGIN IONS TITLE=CCMSLIB00010149177 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149177 SCANS=19453 44.979408 0.366 48.984024 0.199 51.022976 2.301 53.038624 0.745 55.054249 0.561 57.013542 6.202 58.995026 1.238 59.02919 5.194 62.015163 0.153 63.022945 4.535 65.038582 0.333 66.04641 1.061 67.054199 0.855 68.979324 0.205 70.064987 3.365 70.99501 0.764 72.983948 3.772 77.038574 1.173 78.033783 0.341 78.046379 0.195 79.054245 0.836 80.049278 0.573 81.013512 0.325 81.069901 0.151 82.995026 0.136 83.026207 0.161 83.029167 42.931999 83.031776 0.374 84.002823 0.314 85.010651 0.25 87.091568 2.486 89.038597 3.374 91.05423 1.674 95.049126 4.084 95.085556 0.396 96.044365 0.687 97.010658 0.638 98.999603 4.029 99.026382 0.161 103.054291 0.286 104.049423 1.977 105.044739 0.633 105.069893 0.824 106.07769 0.33 109.010643 0.461 109.039299 0.162 109.041122 0.537 109.044861 65.824997 109.047913 0.818 110.018501 3.217 111.021835 0.221 111.026299 0.942 123.026321 0.302 124.034172 0.307 125.039726 5.975 127.055367 3.162 132.041489 0.16 132.044418 10.343 136.055771 0.234 137.032608 0.185 137.039749 100.0 137.042313 0.49 137.045883 0.92 137.05069 4.197 137.059082 0.285 137.064758 0.427 138.013458 1.255 139.021332 0.734 139.054291 0.308 145.005127 0.38 149.71402 0.638 149.716461 0.666 149.72113 0.168 154.005341 0.127 154.989487 8.973 155.000641 0.341 166.065308 0.23 167.036392 0.28 167.052689 22.141001 167.073135 0.59 168.0522 0.149 168.05603 2.153 168.080933 0.492 169.048523 0.434 173.517227 0.412 173.521957 0.535 173.524612 0.534 173.526917 0.134 173.529846 0.415 185.10759 0.616 194.083954 0.217 281.091278 1.738 281.111816 11.373 281.613342 6.082 282.095337 0.368 282.11261 1.478 290.038605 36.712002 291.074738 0.235 395.096375 0.508 395.168457 0.909 396.171356 0.315 474.140015 1.438 END IONS BEGIN IONS TITLE=CCMSLIB00010149178 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149178 SCANS=19454 70.064987 5.171 80.049278 0.881 83.0289 0.49 87.091568 3.821 95.048981 0.411 104.049179 0.663 109.044716 8.14 125.039673 1.957 127.055206 1.106 132.044418 13.773 137.039764 100.0 137.049805 2.417 137.059082 0.438 137.064758 0.656 154.989532 5.915 167.036392 0.43 167.052689 13.335 168.055939 1.55 169.048523 0.667 173.517227 0.633 173.522034 0.822 173.529846 0.637 185.10759 0.947 281.091278 2.671 281.111816 17.481001 281.613342 9.348 282.095337 0.566 282.11261 2.272 290.038605 56.428001 395.096375 0.781 395.168457 1.397 396.171356 0.484 474.140015 2.21 END IONS BEGIN IONS TITLE=CCMSLIB00010149179 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149179 SCANS=19455 70.064926 5.171 80.049278 0.881 83.0289 0.49 87.091507 3.821 95.048981 0.411 104.049179 0.663 109.044716 8.14 125.039673 1.957 127.055206 1.106 132.044418 13.773 137.039734 100.0 137.049805 2.417 137.059082 0.438 137.064758 0.656 154.989548 5.915 167.036392 0.43 167.052765 13.335 168.055923 1.513 169.048691 0.667 173.527527 0.58 173.530701 0.614 281.091278 2.671 282.095337 0.566 290.039246 0.794 END IONS BEGIN IONS TITLE=CCMSLIB00010149180 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149180 SCANS=19456 70.065102 6.192 87.091652 5.185 132.044434 11.867 137.039856 28.087999 154.989502 8.33 167.052597 21.253 168.055939 2.746 169.048294 0.902 173.517227 1.122 173.529037 1.129 185.107803 1.337 281.111115 7.242 281.612762 3.969 282.112396 0.897 290.038147 100.0 395.168488 2.475 396.171356 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010149181 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149181 SCANS=19457 70.064941 2.85 87.09153 1.749 132.044388 2.732 137.040527 3.213 154.989716 1.096 167.052689 7.724 168.05603 1.023 173.522034 1.554 185.107422 1.791 281.111969 33.046001 281.613495 17.671 282.112671 4.295 290.039124 100.0 395.096375 1.476 395.168335 0.888 474.140015 4.177 END IONS BEGIN IONS TITLE=CCMSLIB00010149182 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149182 SCANS=19458 70.064926 5.171 80.049278 0.881 83.0289 0.49 87.091507 3.821 95.048981 0.411 104.049179 0.663 109.044716 8.14 125.039673 1.957 127.055206 1.106 132.044418 13.773 137.039734 100.0 137.049805 2.417 137.059082 0.438 137.064758 0.656 154.989548 5.915 167.036392 0.43 167.052765 13.335 168.055923 1.513 169.048691 0.667 173.527527 0.58 281.091278 2.671 282.095337 0.566 290.039246 0.794 END IONS BEGIN IONS TITLE=CCMSLIB00010149183 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149183 SCANS=19459 70.065102 6.192 87.091652 5.185 132.044434 11.867 137.039841 28.087999 154.989502 8.33 167.052597 21.253 168.055939 2.746 169.048294 0.902 173.529037 1.129 185.107803 1.337 281.111115 7.242 281.612762 3.969 282.112396 0.897 290.038086 100.0 395.168488 2.475 396.171356 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010149184 PEPMASS=474.138 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=MCE-DRUG NAME=Lixivaptan (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149184 SCANS=19460 70.064941 2.85 87.09153 1.749 132.044388 2.732 137.040527 3.213 154.989716 1.096 167.052689 7.724 168.05603 1.023 173.521774 1.541 185.107422 1.791 281.111969 33.046001 281.613495 17.671 282.112671 4.295 290.039032 100.0 395.096375 1.476 395.168335 0.888 474.140015 4.177 END IONS BEGIN IONS TITLE=CCMSLIB00010149185 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149185 SCANS=19461 41.038631 1.079 42.03389 2.555 43.017937 0.72 44.049507 1.874 45.033569 0.208 48.52327 0.228 50.015144 1.398 51.022972 26.436001 52.01823 0.467 53.038654 0.218 55.054249 7.086 56.049431 0.975 57.057323 0.11 60.044388 20.507 61.028435 0.176 63.022919 0.18 65.038597 3.246 67.054214 0.223 68.049377 0.274 69.069824 2.45 70.065071 7.573 72.044403 0.176 74.060028 0.368 78.033806 28.101999 78.035866 0.562 79.041641 0.24 80.049492 0.314 82.064957 0.473 83.072922 0.445 84.080574 11.674 85.083214 0.187 85.088448 6.106 86.096336 0.921 90.033813 0.197 90.055069 0.137 92.049454 6.076 93.044609 1.017 94.064835 0.314 96.044411 2.032 96.080666 0.972 98.091507 0.152 98.096375 52.342999 98.099709 0.667 98.102936 0.637 98.107712 0.711 98.111069 0.389 100.075516 0.541 105.040329 0.321 105.044724 60.161999 105.04805 0.893 105.050957 0.298 106.028687 1.94 106.052605 0.364 107.060394 0.795 110.060005 7.19 110.096405 2.229 117.044792 0.153 118.052689 0.157 119.060371 7.11 120.055634 1.679 121.064613 0.311 121.075928 2.781 122.071617 0.303 122.083878 1.709 123.055336 0.788 124.112053 3.755 126.091324 0.186 127.122993 0.219 128.101349 0.124 128.106995 19.246 128.111511 0.195 134.071335 8.883 135.055359 0.536 142.097076 0.225 142.11618 0.64 142.122726 91.290001 142.128342 0.683 142.131348 0.243 146.07135 6.194 147.055313 2.616 148.087891 0.199 149.023117 0.333 149.715683 0.442 149.718231 0.136 152.062149 0.146 158.117661 2.516 160.133316 1.151 164.082001 8.396 173.518997 0.276 173.523849 0.281 173.526611 0.246 194.076157 0.145 194.082138 0.816 194.09259 100.0 194.100769 0.601 194.103043 0.506 194.10614 0.228 194.133835 0.363 214.134323 3.213 231.160828 0.913 262.155396 0.292 279.182129 30.464001 END IONS BEGIN IONS TITLE=CCMSLIB00010149186 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149186 SCANS=19462 41.038475 0.788 42.033756 2.027 44.04937 2.29 51.022823 0.59 55.054062 2.776 56.049309 1.636 60.044308 10.881 68.049271 0.46 69.069618 1.953 70.06488 5.729 78.033592 7.14 82.064819 0.794 84.080544 19.583 85.083214 0.315 85.088448 10.243 86.096336 1.546 92.049179 2.279 93.044525 1.707 94.064835 0.527 96.080482 1.584 98.09623 71.379997 98.103012 1.068 98.107712 1.193 98.111069 0.652 100.075333 0.712 105.044571 29.879999 105.05201 0.501 106.028542 1.275 110.059784 4.074 110.096405 3.739 119.060249 4.058 120.055611 2.655 121.064613 0.522 121.075928 4.664 122.071617 0.508 122.083878 2.866 124.112038 6.3 127.123016 0.314 128.10701 12.275 134.071304 3.7 142.097076 0.377 142.122711 60.803001 146.071365 4.557 147.055313 1.579 148.087891 0.334 149.023117 0.558 158.117661 4.221 160.133316 1.93 164.082077 5.855 173.518997 0.463 173.52356 0.471 173.526611 0.413 194.092651 100.0 194.133835 0.608 214.134323 5.389 231.160828 1.531 262.155396 0.49 279.182129 51.103001 END IONS BEGIN IONS TITLE=CCMSLIB00010149187 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149187 SCANS=19463 41.038475 1.103 42.033756 2.839 44.04937 3.208 51.022823 0.827 55.054062 3.888 56.049309 2.292 60.044197 15.243 68.049271 0.644 69.069618 2.736 70.06488 8.026 78.033592 10.002 82.064819 1.112 84.080505 27.434999 85.088326 14.351 86.096176 1.598 92.049179 3.193 93.044525 2.391 94.064835 0.738 96.080482 2.219 98.096169 100.0 98.103012 1.496 98.107712 1.671 98.111069 0.913 100.075333 0.998 105.044495 41.861 105.05201 0.701 106.028496 1.786 110.059784 5.707 110.096237 3.958 119.060143 5.685 120.055443 3.72 121.064613 0.732 121.075867 6.535 122.083733 2.901 124.111893 8.826 128.106812 9.754 134.071091 5.183 142.122513 40.518002 146.071182 6.383 147.055115 1.841 160.13298 0.692 164.081848 1.342 173.518997 0.648 194.09256 2.844 END IONS BEGIN IONS TITLE=CCMSLIB00010149188 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149188 SCANS=19464 60.044449 7.353 84.080864 1.91 85.083214 0.315 85.088661 5.119 86.096428 1.546 98.096512 13.849 105.044846 7.571 106.028687 0.395 110.096527 3.739 119.060555 1.362 120.055817 2.247 121.076324 0.689 122.071617 0.508 122.083977 2.866 124.112267 3.127 127.123016 0.314 128.107101 12.275 134.071518 3.532 142.097076 0.377 142.122818 60.803001 146.071533 3.763 147.055466 1.579 148.087891 0.334 149.023163 0.426 158.117691 4.221 160.133362 1.93 164.082123 5.855 173.52359 0.435 173.526611 0.413 194.092712 100.0 194.133835 0.608 214.134399 5.389 231.160965 1.531 262.156097 0.49 279.182343 18.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010149189 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149189 SCANS=19465 60.044464 1.577 85.0886 1.555 86.096413 1.051 98.096451 3.119 105.0448 1.748 110.096397 2.033 124.112343 1.022 128.107025 5.868 134.071381 0.659 142.122711 37.615002 146.071686 1.131 149.023087 0.887 158.117599 3.754 160.133438 1.155 164.082001 2.151 173.523529 0.749 194.09256 100.0 214.134155 3.463 231.16069 2.42 262.154663 0.738 279.182037 81.211998 END IONS BEGIN IONS TITLE=CCMSLIB00010149190 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149190 SCANS=19466 41.038475 1.103 42.033756 2.839 44.04937 3.208 51.022823 0.827 55.054062 3.888 56.049309 2.292 60.044201 15.243 68.049271 0.644 69.069618 2.736 70.06488 8.026 78.033592 10.002 82.064819 1.112 84.080505 27.434999 85.088318 14.351 86.096176 1.598 92.049179 3.193 93.044525 2.391 94.064835 0.738 96.080482 2.219 98.096169 100.0 98.103012 1.496 98.107712 1.671 98.111069 0.913 100.075333 0.998 105.044495 41.861 105.05201 0.701 106.028496 1.786 110.059784 5.707 110.096237 3.958 119.060143 5.685 120.055443 3.72 121.075867 6.535 122.083733 2.901 124.111893 8.826 128.106812 9.754 134.071091 5.183 142.122498 40.518002 146.071182 6.383 147.055115 1.841 160.13298 0.692 164.081848 1.342 173.518997 0.648 194.09256 2.844 END IONS BEGIN IONS TITLE=CCMSLIB00010149191 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149191 SCANS=19467 60.044468 7.353 84.080864 1.91 85.083214 0.315 85.088692 5.119 86.096428 1.546 98.096542 13.849 105.044868 7.571 106.028687 0.395 110.096527 3.739 119.060555 1.362 120.055817 2.247 121.076324 0.689 122.071617 0.508 122.083977 2.866 124.112267 3.127 127.123016 0.314 128.107132 12.275 134.071518 3.532 142.097076 0.377 142.122833 60.803001 146.071533 3.763 147.055466 1.579 148.087891 0.334 158.117691 4.221 160.133362 1.93 164.082123 5.855 173.526611 0.413 194.092728 100.0 194.133835 0.608 214.134399 5.389 231.160965 1.531 262.156097 0.49 279.182312 18.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010149192 PEPMASS=279.182 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=MCE-DRUG NAME=BGP-15 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1 INCHI=InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17) INCHIAUX=MVLOQULXIYSERZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149192 SCANS=19468 60.044464 1.577 85.0886 1.555 86.096413 1.051 98.096451 3.119 105.0448 1.748 110.096397 2.033 124.112343 1.022 128.107025 5.868 134.071381 0.659 142.122726 37.615002 146.071686 1.131 158.117599 3.754 160.133438 1.155 164.082001 2.151 194.09256 100.0 214.134155 3.463 231.16069 2.42 262.154663 0.738 279.182007 81.211998 END IONS BEGIN IONS TITLE=CCMSLIB00010149193 PEPMASS=341.208 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=MCE-DRUG NAME=PRT-060318 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1 INCHI=InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 INCHIAUX=NZNTWOVDIXCHHS-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149193 SCANS=19469 42.033932 0.215 53.038601 1.086 55.054234 1.029 56.049461 7.642 56.772587 0.205 65.038597 0.813 66.04644 0.133 70.028725 0.913 76.78923 0.141 77.038559 0.198 79.054207 6.502 81.069824 20.851999 81.074944 0.316 81.078453 0.389 85.304573 0.273 89.038567 1.896 91.05423 3.334 95.049156 1.207 96.044365 0.336 96.080719 1.042 98.096375 37.604 98.099289 0.368 98.102974 0.433 98.116158 0.186 102.046417 0.136 103.054222 3.972 104.049477 0.979 105.044785 0.213 106.065109 0.753 108.080719 0.191 109.064804 1.039 113.038605 0.451 115.041702 0.305 115.054237 3.05 116.0495 2.631 117.057274 0.224 118.04126 0.39 118.065125 0.755 119.049118 0.158 119.060486 0.209 128.049469 1.663 128.062088 0.52 129.057297 0.196 129.069931 0.337 130.06517 7.427 131.072983 0.32 133.076096 0.545 134.060074 1.41 140.049515 2.197 140.118469 0.354 142.052612 3.557 142.065247 4.875 143.060349 0.72 144.044449 19.163 144.055511 0.321 145.064911 0.144 145.07608 0.203 146.060028 0.356 148.075684 0.532 149.705002 0.427 149.710159 0.192 149.712952 0.303 149.7155 0.8 149.718002 0.545 149.719666 0.158 149.726318 0.138 149.729919 0.27 155.060379 1.756 156.044296 0.274 156.068222 0.791 157.076126 1.701 158.060181 4.507 158.071182 0.434 159.055389 1.864 159.068176 0.991 160.075806 1.652 164.049545 0.141 167.060547 3.065 168.044601 0.547 170.047577 0.41 170.060226 0.241 173.070969 0.164 173.523224 0.472 173.526138 0.364 173.531372 0.302 174.055237 0.24 175.086716 0.353 176.070801 0.854 177.057449 0.132 182.071518 0.297 183.055496 3.231 184.063339 0.835 185.058533 0.305 185.066147 0.149 185.071228 18.393999 186.078995 0.198 187.087112 1.4 190.065186 0.178 191.06076 0.139 192.068176 0.26 200.082169 6.376 201.066055 0.773 202.098938 0.19 203.081924 10.385 205.076324 0.287 210.066528 4.06 212.069595 0.312 212.082535 5.007 218.07164 0.18 218.084183 0.246 219.07933 0.365 219.091965 0.213 220.087311 0.223 224.082291 0.35 225.090302 2.801 226.098068 2.644 227.041489 0.612 227.071716 1.031 227.075928 0.26 227.079742 0.657 227.082764 0.831 227.087936 1.419 227.093201 100.0 227.106216 0.599 227.109726 0.132 227.160492 0.214 228.076965 0.332 230.071594 0.251 231.079559 0.192 232.087189 0.395 234.079163 0.161 235.086914 0.144 236.082092 0.158 237.102798 0.291 238.09816 5.409 239.093018 1.507 239.10556 8.506 244.087036 0.286 244.11972 10.611 244.149216 0.214 245.107315 0.152 246.066391 0.221 246.078873 0.133 247.074326 0.43 247.086685 0.194 248.082123 0.543 248.094452 0.351 249.090744 0.902 249.102478 0.373 250.097885 0.21 251.093399 1.144 252.113815 0.438 262.09848 2.767 263.119019 0.533 264.100677 0.333 264.11319 0.695 265.108948 1.431 265.135345 0.556 266.11731 0.558 275.106415 0.377 279.125336 3.338 280.145935 0.536 288.114838 0.303 290.130066 3.252 305.141174 0.528 307.073883 0.585 307.126099 1.372 307.134766 0.344 307.139832 0.197 307.147186 0.333 307.156219 76.474998 307.176086 0.336 307.239502 0.484 324.182098 25.146 341.110657 0.422 341.208282 67.331001 341.305023 0.576 END IONS BEGIN IONS TITLE=CCMSLIB00010149194 PEPMASS=341.208 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=MCE-DRUG NAME=PRT-060318 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1 INCHI=InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 INCHIAUX=NZNTWOVDIXCHHS-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149194 SCANS=19470 53.038517 1.355 55.054138 0.777 56.049397 8.559 79.054131 8.503 81.069771 27.267 81.074944 0.413 81.078453 0.509 85.304573 0.357 96.080688 1.363 98.096321 42.676998 98.102974 0.567 98.116158 0.244 115.054253 0.458 130.065323 1.063 134.060257 0.445 140.118469 0.463 142.052963 0.654 142.06546 3.736 144.044754 3.408 157.076202 1.09 158.060638 2.422 159.055359 0.871 159.068588 1.01 160.075928 0.983 167.060883 0.51 173.521057 0.349 173.531372 0.395 175.0867 0.462 185.071594 23.841999 187.08725 1.83 200.082733 4.7 202.098938 0.249 203.08226 13.58 210.067184 1.438 212.082794 6.547 225.090714 3.108 226.098541 3.457 227.041489 0.8 227.071655 1.349 227.093658 97.864998 227.160492 0.28 237.102829 0.381 238.09874 6.687 239.105576 11.123 244.11998 10.944 244.149216 0.28 249.092285 1.18 251.094025 1.228 252.114258 0.573 262.098877 3.619 263.119354 0.698 264.113159 0.909 265.109192 1.872 265.136017 0.727 266.117676 0.73 275.106842 0.493 279.12561 4.365 280.146454 0.701 288.114838 0.396 290.130554 4.252 305.141418 0.691 307.073883 0.764 307.126099 1.794 307.156586 100.0 307.239502 0.633 324.182098 32.882 341.110657 0.552 341.208282 88.042999 341.305023 0.753 END IONS BEGIN IONS TITLE=CCMSLIB00010149195 PEPMASS=341.208 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=MCE-DRUG NAME=PRT-060318 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1 INCHI=InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 INCHIAUX=NZNTWOVDIXCHHS-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149195 SCANS=19471 53.038517 1.384 55.054138 0.794 56.049408 8.746 79.054146 8.688 81.069794 27.862 81.074944 0.422 81.078453 0.52 96.08075 1.393 98.096428 33.063 98.10289 0.378 115.054253 0.468 130.065323 1.086 134.060257 0.455 142.052963 0.668 142.065475 3.817 144.044754 3.483 157.076202 1.114 158.060638 2.474 159.055359 0.89 159.068588 1.033 160.075928 1.004 167.060883 0.521 173.531372 0.403 175.087067 0.472 185.071625 24.362 187.087326 1.87 200.082764 4.803 203.082352 13.876 210.067184 1.47 212.082977 6.69 225.090866 3.175 226.098709 3.532 227.041458 0.817 227.071655 1.378 227.093903 100.0 237.102829 0.389 238.098785 6.833 239.105789 11.366 244.120804 2.795 249.092285 1.206 251.094025 1.254 252.114258 0.585 262.099152 3.698 263.119354 0.713 264.112518 0.929 265.109497 1.912 265.136017 0.743 266.11795 0.746 275.106842 0.504 279.125824 4.46 280.146912 0.717 288.114838 0.405 290.131042 3.653 305.141052 0.57 307.157593 18.306999 END IONS BEGIN IONS TITLE=CCMSLIB00010149196 PEPMASS=341.208 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=MCE-DRUG NAME=PRT-060318 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1 INCHI=InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 INCHIAUX=NZNTWOVDIXCHHS-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149196 SCANS=19472 85.304573 0.406 98.096016 4.85 227.09256 2.428 244.119125 3.976 307.155273 11.972 324.181854 37.348 341.110657 0.627 341.208282 100.0 341.305023 0.856 END IONS BEGIN IONS TITLE=CCMSLIB00010149197 PEPMASS=341.208 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=MCE-DRUG NAME=PRT-060318 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1 INCHI=InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1 INCHIAUX=NZNTWOVDIXCHHS-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149197 SCANS=19473 56.049374 3.996 79.054077 1.76 81.069725 12.133 96.080566 0.708 98.096275 42.676998 98.103027 0.567 98.116158 0.244 140.118469 0.463 142.065277 0.329 173.521057 0.349 175.086029 0.247 185.07135 3.417 187.087097 0.896 200.082428 0.598 202.098938 0.249 203.08194 4.301 212.082489 3.932 225.089996 0.664 226.097748 0.712 227.04155 0.502 227.093384 82.554001 227.160492 0.28 238.098373 0.912 239.105179 6.048 244.120041 10.944 244.149216 0.28 262.098297 1.726 264.113953 0.714 265.108551 0.933 265.135986 0.401 266.11734 0.617 279.125153 2.088 280.145966 0.633 290.130127 4.252 305.141724 0.691 307.073883 0.764 307.126099 1.794 307.156555 100.0 307.239502 0.633 324.183105 7.962 341.209076 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010149203 PEPMASS=396.192 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=MCE-DRUG NAME=vesnarinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149203 SCANS=19479 41.038677 0.159 41.263744 0.209 42.03392 0.09 43.017963 0.362 45.033588 0.092 50.015179 0.514 51.022984 7.318 52.0308 0.108 53.002232 0.132 53.038651 4.923 54.010101 0.043 54.046432 0.533 55.017895 0.96 55.054314 0.342 56.049484 0.092 57.033611 0.041 63.02293 0.614 64.030769 0.982 65.038597 6.195 66.01004 0.151 66.04641 25.476 66.048454 0.324 67.017998 0.041 67.054276 0.253 68.025711 0.049 69.033516 2.212 76.030754 0.445 77.038589 7.224 78.046432 0.461 79.017853 1.973 79.054253 13.669 79.057022 0.09 80.025673 0.068 81.033516 0.368 81.069893 1.869 82.041382 0.106 83.049179 0.05 91.054253 0.735 92.025696 7.829 92.029099 0.08 92.036865 0.211 92.057526 0.079 93.033524 0.265 94.041367 12.379 94.044899 0.083 95.046394 0.135 95.049171 22.392 95.052551 0.234 95.055893 0.037 104.025688 0.074 104.049416 0.125 105.033554 1.006 105.044769 3.196 107.012787 5.726 107.016914 0.048 107.049171 0.587 108.05706 0.262 109.064873 4.417 111.044083 0.23 117.057274 0.141 118.060532 0.066 118.065125 0.299 119.012756 0.098 119.068405 0.129 120.020653 0.261 121.028442 6.622 121.030609 0.094 121.033493 0.073 121.039497 0.079 122.031204 0.06 122.036278 8.797 122.038445 0.081 122.041367 0.052 123.044144 0.069 125.023247 0.07 125.059784 0.098 126.031219 0.101 135.044128 0.584 137.05983 8.201 137.066086 0.061 138.031204 0.102 146.059982 0.124 147.063293 0.064 149.02359 0.13 149.691193 0.04 149.6987 0.037 149.702209 0.065 149.706024 0.103 149.709991 0.14 149.714035 0.165 149.717117 0.185 149.721985 0.137 149.725906 0.123 149.729752 0.078 149.733521 0.055 149.737091 0.04 149.744659 0.036 154.026245 0.131 155.070389 7.362 164.070663 0.142 165.012512 0.099 165.022247 0.348 165.028839 0.238 165.034744 0.119 165.03949 0.132 165.043991 0.201 165.046707 0.676 165.054794 100.0 165.061188 0.266 165.063477 1.089 165.066101 1.193 165.073303 0.14 165.077026 0.081 165.080811 0.324 165.087677 0.393 165.096619 0.13 165.105942 0.081 166.05835 0.061 173.071121 0.554 173.520584 0.107 173.523422 0.126 173.52626 0.098 174.066422 0.08 174.074493 0.442 175.069595 0.058 175.08696 0.116 188.094971 0.093 189.098404 0.096 201.102386 0.354 202.105927 0.314 230.129425 0.22 396.194153 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010149204 PEPMASS=396.192 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=MCE-DRUG NAME=vesnarinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149204 SCANS=19480 41.262398 0.153 41.264488 0.252 51.022949 0.205 53.038517 0.779 65.038483 0.353 66.046227 1.755 69.033287 0.291 77.038437 2.427 79.054047 5.539 81.06971 1.222 91.054214 0.549 92.025604 0.301 94.041176 2.943 95.048996 3.761 105.033356 0.611 105.044624 0.743 107.049004 0.582 109.064728 3.335 121.028458 0.751 122.036179 5.046 135.043839 0.155 137.059753 5.786 149.02359 0.259 155.070358 10.633 165.012512 0.199 165.022141 0.696 165.028503 0.476 165.054794 100.0 165.080811 0.649 165.087677 0.787 165.096619 0.261 165.105942 0.162 173.071152 1.035 173.520065 0.213 173.523804 0.252 174.074677 0.533 175.087219 0.167 188.094971 0.187 189.098404 0.192 201.102493 0.412 202.106171 0.553 230.130005 0.286 396.194153 1.003 END IONS BEGIN IONS TITLE=CCMSLIB00010149205 PEPMASS=396.192 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=MCE-DRUG NAME=vesnarinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149205 SCANS=19481 41.262592 0.261 41.264435 0.269 51.022949 0.33 53.038517 1.254 65.038483 0.569 66.046227 2.826 69.033287 0.468 77.038437 3.909 79.054047 8.92 81.06971 1.967 91.054214 0.884 92.025604 0.484 94.041176 4.74 95.048996 6.057 105.033356 0.983 105.044624 1.197 107.049004 0.937 109.064728 5.37 121.028458 1.209 122.036179 8.126 135.043839 0.249 137.059753 9.318 149.02359 0.417 155.070343 17.122999 165.02211 0.766 165.028549 0.443 165.054794 100.0 165.088104 0.744 173.071152 1.667 174.074677 0.859 175.087219 0.269 188.095001 0.249 201.102234 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010149206 PEPMASS=396.192 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=MCE-DRUG NAME=vesnarinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149206 SCANS=19482 41.262398 0.153 41.264519 0.252 137.059875 0.282 155.070694 0.269 165.012421 0.186 165.022171 0.696 165.028519 0.466 165.054855 100.0 165.080902 0.649 165.087601 0.787 165.096573 0.243 165.105942 0.162 173.523804 0.252 188.095078 0.187 189.098358 0.186 201.102661 0.412 202.106155 0.553 230.130096 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010149207 PEPMASS=396.192 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=MCE-DRUG NAME=vesnarinone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149207 SCANS=19483 41.264492 0.253 165.012589 0.211 165.022125 0.717 165.028442 0.506 165.054749 100.0 165.080704 0.663 165.087494 0.722 165.096664 0.278 173.520065 0.227 188.094833 0.173 189.09845 0.204 201.102463 0.18 202.106216 0.278 230.129929 0.304 396.194153 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010149208 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149208 SCANS=19484 44.129436 1.149 44.131809 1.668 55.017681 0.939 65.038574 0.871 79.041588 0.767 92.049484 0.781 93.057327 0.831 94.065163 1.365 106.065086 2.906 110.060074 2.766 117.057343 2.128 118.065147 0.588 128.049515 1.635 130.065155 1.401 145.07608 0.86 146.060013 0.578 149.706467 1.249 149.709656 0.617 149.712234 1.047 149.713837 2.176 149.71666 2.836 149.71991 1.173 149.721558 0.545 149.723267 0.584 149.728424 1.089 149.748611 0.451 155.060379 1.131 156.05574 0.814 157.063553 0.485 167.060516 0.65 170.071442 1.335 171.079254 4.036 173.521713 0.862 173.523544 1.539 173.525955 1.927 173.529678 1.328 173.532837 0.888 179.060516 0.793 180.05574 0.471 182.071503 1.308 184.074463 0.537 194.071426 1.466 197.082245 0.481 198.090149 5.285 206.071518 9.782 207.079285 3.587 209.082443 1.36 217.06395 0.758 218.084106 2.749 219.092102 1.011 221.082428 1.162 229.076462 1.027 231.091995 3.674 232.099838 7.305 233.082718 0.622 233.107681 4.767 234.090347 2.709 234.11528 1.342 239.060577 0.728 241.07634 0.672 242.084335 0.844 243.079361 0.501 243.092056 0.536 245.10759 6.414 254.071487 0.796 255.079361 0.551 255.091904 6.165 256.087158 14.885 256.099823 1.563 257.095032 2.825 257.107697 1.338 258.102753 1.17 266.071655 1.789 267.079498 1.852 268.087341 1.619 269.095184 1.621 270.102997 2.042 271.098114 0.492 271.110931 1.114 272.11853 4.557 279.07962 0.446 280.087433 1.997 281.082581 1.354 281.095276 4.511 282.090454 1.564 282.102966 8.705 283.098297 12.544 283.110504 4.295 284.106049 13.588 284.112244 4.225 284.11853 3.536 286.109741 1.857 292.07489 2.649 293.082703 5.075 294.090424 2.217 295.098297 1.532 297.1138 1.906 298.109009 0.546 298.121368 2.239 299.129517 20.207001 300.123871 1.206 305.082428 0.88 306.090393 0.707 307.098175 2.413 308.093445 1.141 308.105896 2.796 309.10141 3.526 309.113831 10.714 310.109131 23.697001 310.120972 0.717 311.116913 41.762001 312.124878 1.457 313.132629 1.906 323.116577 0.653 324.124756 3.896 325.132477 1.797 326.117523 0.584 326.131622 1.031 326.14032 100.0 327.143738 2.261 327.147308 5.474 340.142395 0.508 341.15097 10.642 397.177582 87.308998 END IONS BEGIN IONS TITLE=CCMSLIB00010149209 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149209 SCANS=19485 44.129436 1.149 44.131809 1.668 55.017681 0.939 106.064697 0.975 173.523987 1.259 173.526474 1.927 173.529678 1.328 173.532837 0.888 198.08992 2.715 206.071152 3.65 207.078186 0.95 209.082321 1.338 221.082397 1.066 231.091873 1.07 232.099396 1.634 233.107529 1.404 234.09024 2.163 234.114777 0.929 245.106964 1.031 255.091553 1.434 272.117859 2.548 281.096405 1.039 282.102264 4.442 283.108307 1.745 284.112244 4.225 284.117096 1.428 286.109741 1.857 294.089661 0.96 297.113312 1.511 298.120148 1.275 299.129517 16.136 300.122955 0.925 308.104706 1.031 309.11377 10.714 310.109833 7.186 311.116852 30.964001 312.124908 1.457 313.132629 1.906 324.124786 3.896 325.132385 1.797 326.140198 100.0 327.143738 2.261 327.147308 5.474 341.151093 9.28 397.177582 87.308998 END IONS BEGIN IONS TITLE=CCMSLIB00010149210 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149210 SCANS=19486 55.017681 1.393 106.064697 1.446 173.526352 2.859 173.530701 1.36 198.08992 4.027 206.071152 5.413 207.078186 1.41 209.082321 1.985 221.082397 1.581 231.091873 1.588 232.099396 2.423 233.107529 2.082 234.09024 3.209 234.114777 1.377 245.106964 1.529 255.091553 2.127 272.117859 3.779 281.096405 1.541 282.102264 6.588 283.108307 2.589 284.112244 6.266 286.109802 2.754 294.089661 1.424 297.113312 2.241 298.120148 1.892 299.129608 23.934 300.122955 1.372 308.104706 1.53 309.113953 15.891 310.10968 10.658 311.116974 27.048 312.124908 2.16 313.132477 2.827 324.124725 5.778 325.132202 2.666 326.140259 100.0 327.143738 3.353 341.151184 8.823 END IONS BEGIN IONS TITLE=CCMSLIB00010149211 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149211 SCANS=19487 44.129436 1.316 44.131809 1.91 173.523987 1.442 173.528961 1.522 326.140137 11.151 397.177582 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149212 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149212 SCANS=19488 173.526657 1.308 173.532837 0.888 284.117096 1.428 286.10968 1.405 299.129211 5.149 309.113159 3.169 310.110718 1.388 311.11676 30.964001 313.132874 1.045 324.124939 1.517 325.13266 1.11 326.140167 100.0 327.147308 5.474 341.151031 9.28 397.177704 11.093 END IONS BEGIN IONS TITLE=CCMSLIB00010149213 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149213 SCANS=19489 55.017681 1.393 106.064697 1.446 173.526352 2.859 198.08992 4.027 206.071152 5.413 207.078186 1.41 209.082321 1.985 221.082397 1.581 231.091873 1.588 232.099396 2.423 233.107529 2.082 234.09024 3.209 234.114777 1.377 245.106964 1.529 255.091553 2.127 272.117859 3.779 281.096405 1.541 282.102264 6.588 283.108307 2.589 284.112244 6.266 286.109802 2.754 294.089661 1.424 297.113312 2.241 298.120148 1.892 299.129517 23.934 300.122955 1.372 308.104706 1.53 309.113861 15.891 310.10968 10.658 311.116913 27.048 312.124908 2.16 313.132477 2.827 324.124725 5.778 325.132202 2.666 326.140167 100.0 327.143738 3.353 341.151184 8.823 END IONS BEGIN IONS TITLE=CCMSLIB00010149214 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149214 SCANS=19490 44.129436 1.316 44.131809 1.91 173.528961 1.522 326.140167 11.151 397.17746 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149215 PEPMASS=397.177 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=MCE-DRUG NAME=TAS6417 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1 INCHI=InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1 INCHIAUX=MKCYPWYURWOKST-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149215 SCANS=19491 173.526657 1.308 284.117096 1.428 286.10968 1.405 299.129211 5.149 309.113159 3.169 310.110718 1.388 311.116669 30.964001 313.132874 1.045 324.124939 1.517 325.13266 1.11 326.140076 100.0 327.147308 5.474 341.150909 9.28 397.177673 11.093 END IONS BEGIN IONS TITLE=CCMSLIB00010149216 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149216 SCANS=19492 41.038609 2.138 42.033897 0.235 43.017857 2.105 43.054157 0.266 45.033466 0.599 50.015148 0.471 51.022961 14.68 52.030807 0.158 53.013477 0.169 53.038609 3.15 54.010098 0.073 55.017883 0.302 55.054237 12.17 55.058826 0.173 57.033401 0.369 59.049095 0.183 62.015102 0.449 63.022923 3.297 65.038567 27.125999 65.040573 0.167 66.046387 0.507 67.054176 2.641 69.03347 0.437 69.069817 1.425 70.065094 1.81 71.049034 1.274 74.015076 0.094 75.022911 0.146 76.030708 0.162 77.038551 5.137 78.046379 3.652 79.054192 14.008 79.056274 0.248 79.059296 0.218 81.03344 0.203 81.069809 2.529 83.049103 0.628 87.044106 0.315 89.038551 0.934 90.046387 0.165 91.050385 0.122 91.054192 63.841999 91.056854 1.029 91.059784 0.389 91.064354 0.556 91.067245 0.411 92.06205 0.943 93.069862 4.6 95.049118 22.004 95.051872 0.344 95.05648 0.154 95.085518 0.482 97.065071 0.172 99.044121 0.169 102.046379 0.745 103.054207 8.164 104.062019 3.51 105.044716 3.422 105.063293 0.079 105.065651 0.293 105.069847 67.820999 105.073097 0.795 105.076248 0.85 105.082657 0.636 105.086082 0.461 105.091118 0.203 106.077698 0.199 107.049057 0.224 107.085548 4.378 109.064735 1.044 109.100975 0.236 115.05423 3.971 116.06205 0.716 117.069878 6.229 118.065155 0.177 118.077705 2.221 119.049294 0.153 119.085526 25.23 119.087524 0.088 119.090538 0.199 119.09343 0.147 121.064842 0.235 121.101105 0.296 125.059563 0.266 126.046364 0.466 127.054214 0.169 128.062057 2.365 129.069885 0.57 130.077667 0.144 131.049103 0.227 131.085617 3.537 131.096909 0.159 132.0569 0.182 132.093338 0.591 133.064789 0.601 133.077469 0.482 133.082397 0.296 133.091751 0.119 133.095261 0.542 133.101242 100.0 133.107147 0.829 133.120087 0.713 133.124924 0.713 133.131454 0.261 135.080582 0.212 137.05986 2.698 141.069916 0.2 142.077774 0.636 145.064774 0.521 145.101196 0.564 146.072495 0.192 147.08049 1.275 147.109879 0.168 147.116882 27.410999 147.123611 0.199 147.144409 0.148 149.132751 0.302 149.713379 0.087 149.71637 0.125 151.075592 0.827 151.111923 2.317 155.060303 0.072 157.101379 1.37 160.08847 0.399 164.143738 1.238 165.091476 0.219 175.112152 11.044 192.138611 2.314 193.12265 24.969 193.142975 0.149 210.149323 11.945 END IONS BEGIN IONS TITLE=CCMSLIB00010149217 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149217 SCANS=19493 41.038563 2.59 43.017857 2.55 43.054157 0.322 45.033466 0.726 51.023022 0.179 53.038517 1.136 55.017872 0.366 55.054173 10.31 55.058826 0.209 57.033401 0.447 59.049095 0.222 65.038467 0.905 67.054115 3.199 69.03347 0.53 69.069809 1.727 70.065094 2.192 71.049034 1.543 77.038452 1.615 79.054115 12.98 79.059296 0.264 81.033401 0.245 81.069794 3.063 83.049103 0.761 87.044106 0.381 91.054146 48.928001 91.059883 0.471 91.064354 0.674 91.067245 0.498 92.061905 0.288 93.069847 5.573 95.049019 6.463 95.05648 0.186 95.085518 0.584 97.065071 0.209 99.044121 0.205 103.054131 2.102 104.062004 0.527 105.044365 0.626 105.069824 62.306999 105.077026 1.03 105.082657 0.771 105.086082 0.558 105.091118 0.246 106.07769 0.231 107.085556 5.304 109.064735 1.264 109.100975 0.285 115.054161 0.992 116.062027 0.535 117.069824 3.006 118.077644 1.292 119.049278 0.185 119.085579 13.662 119.09343 0.178 121.06488 0.285 121.101105 0.358 125.059563 0.322 128.062271 0.227 129.06987 0.69 131.085617 4.029 131.096909 0.193 132.093353 0.337 133.064468 0.476 133.077469 0.583 133.082504 0.359 133.101273 100.0 133.120087 0.864 133.124924 0.864 133.131454 0.316 135.080673 0.256 137.05986 3.268 141.069946 0.243 142.077774 0.77 145.064758 0.631 145.101242 0.464 146.072388 0.201 147.080521 0.703 147.116974 23.672001 147.144409 0.18 149.132751 0.366 151.075592 1.002 151.111923 2.808 157.101379 1.66 160.08847 0.483 164.143738 1.5 165.091476 0.265 175.112152 13.379 192.138611 2.803 193.12265 30.25 193.142975 0.18 210.149323 14.471 END IONS BEGIN IONS TITLE=CCMSLIB00010149218 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149218 SCANS=19494 41.038544 4.157 43.017815 4.092 43.054157 0.518 45.033451 1.165 51.023022 0.287 53.038517 1.823 55.017872 0.587 55.054134 16.548 55.058826 0.336 57.033401 0.718 59.049095 0.357 65.038467 1.452 67.05407 5.134 69.033401 0.536 69.06971 2.411 70.064964 2.18 71.049004 2.477 77.038452 2.592 79.054047 20.833 79.059296 0.423 81.033401 0.394 81.069733 4.917 83.048958 1.221 91.054077 78.527 91.060326 0.757 91.064354 1.082 91.067245 0.8 92.061905 0.462 93.069733 8.407 95.048988 10.373 95.05648 0.299 95.08535 0.938 97.065071 0.335 103.054131 3.373 104.062004 0.846 105.044365 1.005 105.069771 100.0 105.07711 1.654 105.082657 1.238 105.086082 0.896 105.091118 0.395 106.07769 0.371 107.085365 2.828 109.064728 2.029 109.100975 0.458 115.054161 1.593 116.062027 0.858 117.069824 4.825 118.077644 2.073 119.085487 18.486 119.09343 0.285 121.065048 0.457 128.062271 0.365 129.069839 1.107 131.085556 6.467 131.096909 0.31 132.093353 0.541 133.064682 0.492 133.101196 27.299999 141.069946 0.389 142.077728 1.236 145.064758 1.013 145.101303 0.6 146.072388 0.322 147.080582 0.291 147.116974 2.295 151.111755 0.71 160.088348 0.493 END IONS BEGIN IONS TITLE=CCMSLIB00010149219 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149219 SCANS=19495 41.038754 0.275 43.017933 0.869 45.033516 0.242 55.054276 2.126 67.054245 0.629 69.03347 0.53 69.069862 1.727 70.065102 2.192 71.049133 0.543 79.054207 5.186 81.069817 1.328 83.049194 0.46 87.044159 0.205 91.054192 21.562 91.059731 0.305 93.069878 5.573 95.049095 1.518 95.085609 0.367 99.044121 0.205 105.069878 22.531 105.076782 0.369 107.085495 5.304 109.064774 0.679 119.049278 0.185 119.085548 13.662 121.06469 0.243 121.101059 0.35 125.059509 0.237 129.069824 0.276 131.085556 3.822 133.064423 0.476 133.077408 0.506 133.101181 100.0 133.11998 0.864 133.124817 0.864 133.131363 0.316 135.080719 0.256 137.059753 2.633 142.077866 0.401 145.101181 0.464 147.080414 0.703 147.116882 22.886999 149.132599 0.22 151.075577 0.778 151.111862 2.808 157.101288 1.66 160.088547 0.483 164.143524 0.532 175.112 7.442 192.138031 0.437 193.122421 6.7 193.142975 0.18 210.149063 0.985 END IONS BEGIN IONS TITLE=CCMSLIB00010149220 PEPMASS=210.149 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=MCE-DRUG NAME=Mirogabalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O INCHI=InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 INCHIAUX=FTBQORVNHOIASH-CKYFFXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149220 SCANS=19496 43.017982 0.415 55.054401 0.731 67.054321 0.271 69.033592 0.189 69.069908 0.649 70.065186 2.076 79.054314 2.487 81.07003 0.688 83.049347 0.293 87.044075 0.42 91.054321 12.758 91.059204 0.26 93.069984 3.465 95.049149 0.534 95.085915 0.185 105.070023 9.924 107.085678 5.687 109.064636 0.2 119.085732 9.856 121.101151 0.394 125.059601 0.355 129.070068 0.202 131.085754 3.57 133.064316 0.325 133.077515 0.642 133.082504 0.395 133.101379 100.0 133.120255 0.654 133.125076 0.743 133.131561 0.28 135.080597 0.204 137.059952 3.596 147.080688 0.398 147.117065 26.047001 147.144409 0.198 149.132843 0.403 151.075607 1.103 151.11203 2.358 157.101471 1.69 164.143814 1.651 165.091476 0.292 175.112228 14.722 192.138702 3.084 193.122696 33.285 210.149338 15.923 END IONS BEGIN IONS TITLE=CCMSLIB00010149226 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149226 SCANS=19502 41.038712 0.141 42.033916 0.064 50.015148 0.091 51.022945 0.203 53.038685 0.153 55.01791 0.048 56.282837 0.112 56.28529 0.226 62.015118 0.085 63.022915 1.452 64.018127 0.074 65.038551 1.591 68.049469 0.232 74.01506 0.238 75.022888 0.194 76.030708 0.336 77.038544 0.201 78.046379 0.372 79.054199 0.072 86.015076 0.077 87.022873 0.304 88.018097 0.052 88.030678 0.139 89.038528 5.552 90.033791 0.226 90.046417 0.157 91.05423 2.614 95.04911 0.234 98.015076 0.283 99.022881 0.187 100.030678 0.088 102.046379 0.922 103.054222 0.772 104.062073 0.073 105.044739 0.049 105.069885 0.199 110.015083 0.083 111.022881 0.082 113.038528 0.86 114.03389 0.129 114.046387 0.414 115.04953 0.109 115.054214 19.277 115.056335 0.102 115.059021 0.152 115.061821 0.049 116.046989 0.05 116.049461 3.021 116.062057 1.182 117.057281 0.385 117.069839 0.521 118.065109 0.116 119.049065 0.082 119.08548 0.056 122.015015 0.09 123.022926 0.057 124.030693 0.069 125.038544 0.101 126.046356 0.625 127.041603 0.12 127.054237 0.387 128.049484 0.093 128.062042 3.098 129.0448 0.05 129.057358 0.126 129.069885 8.621 130.065247 0.742 130.077728 7.494 130.080109 0.088 130.089157 0.104 131.073044 0.117 131.085571 2.643 132.056961 0.149 132.080673 0.048 133.064758 0.092 134.060043 0.116 137.038589 0.089 138.046326 0.047 139.054214 1.287 140.0495 2.992 140.062042 0.486 141.057343 1.219 141.069885 7.23 141.072464 0.076 141.076477 0.049 142.056641 0.061 142.060059 0.125 142.06514 18.933001 142.067764 0.285 142.071655 0.134 142.077591 0.744 143.072968 1.467 143.085556 1.097 144.081116 0.149 144.093384 0.118 145.064804 0.873 145.101135 0.154 149.038483 0.078 149.706558 0.097 149.711929 0.073 149.715042 0.229 149.717575 0.226 149.719376 0.086 149.725021 0.05 149.728485 0.065 150.046371 1.335 151.054214 0.129 152.0495 0.073 152.062027 1.264 153.057297 2.603 153.069839 0.342 154.06514 2.188 154.077713 0.114 155.060394 0.586 155.072968 1.198 155.085495 1.001 156.080841 1.973 156.09343 0.684 157.088638 6.879 157.091629 0.108 157.100967 0.128 158.096451 0.934 158.109009 0.121 159.080521 0.059 160.075714 0.132 161.038727 0.056 162.046371 0.062 163.054184 0.046 164.0495 0.048 164.062103 0.082 165.069977 0.4 166.065216 1.453 166.077805 0.109 167.060501 0.152 167.073059 3.071 168.068314 0.608 168.076553 0.056 168.080902 9.176 169.064896 0.64 169.076126 0.401 169.088715 0.139 170.06015 0.37 170.096603 1.155 171.104507 0.107 171.117065 0.698 172.112228 0.052 173.521622 0.058 173.523682 0.12 173.526764 0.052 173.52887 0.132 177.05751 0.091 178.065384 0.176 179.060532 0.545 180.055756 0.131 180.068344 0.329 180.080826 0.108 181.076233 0.128 181.088699 0.173 181.101242 0.093 182.083984 0.066 182.096619 1.26 183.09166 0.067 183.104462 2.03 184.112167 0.084 189.078598 0.13 190.065292 0.056 191.073074 0.071 192.068268 0.191 192.080856 0.186 193.076141 1.359 193.088516 0.051 194.083969 2.627 195.091827 5.753 195.112289 0.092 197.10762 0.065 198.127823 2.083 207.091934 0.154 208.099747 0.127 209.101517 0.055 209.107559 12.302 209.130264 0.09 210.103699 0.116 210.115387 16.900999 210.130417 0.046 225.0867 0.332 225.096771 0.21 225.12175 0.188 225.12558 0.848 225.128357 0.183 225.138748 100.0 225.149002 0.702 225.151947 0.408 225.155655 0.313 225.159134 0.093 225.162888 0.101 225.180115 0.344 225.190781 0.366 225.205658 0.137 228.126099 0.579 261.160431 0.066 266.165131 0.179 267.1604 0.112 294.171356 16.916 END IONS BEGIN IONS TITLE=CCMSLIB00010149227 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149227 SCANS=19503 41.038765 0.157 56.282837 0.233 56.286186 0.223 91.054306 0.684 103.054176 0.182 115.054367 1.327 116.062317 0.33 117.05719 0.285 117.069679 0.231 128.062271 0.247 129.069992 2.556 130.065643 0.508 130.07782 6.122 130.089157 0.218 131.085678 2.34 141.070099 0.36 142.065323 5.882 142.077026 0.346 143.073151 0.631 143.08577 0.775 144.081619 0.161 144.093323 0.203 154.065399 0.32 155.072968 0.354 156.080994 1.294 156.093643 0.48 157.088791 5.705 158.09642 0.965 166.077881 0.185 168.081146 2.068 170.096786 1.121 171.117264 0.833 173.522156 0.199 173.52887 0.275 182.096832 0.46 183.104584 1.636 195.091949 4.052 195.112289 0.192 198.128021 2.913 209.107895 4.634 209.130264 0.187 210.115585 14.39 225.0867 0.691 225.096771 0.438 225.138748 100.0 225.180115 0.716 225.190781 0.761 225.205658 0.285 228.126297 0.536 261.160431 0.138 266.165131 0.373 267.160065 0.234 294.171356 35.210999 END IONS BEGIN IONS TITLE=CCMSLIB00010149228 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149228 SCANS=19504 41.038765 0.326 91.054306 1.42 103.054176 0.378 115.054367 2.753 116.062317 0.685 117.05719 0.59 117.069679 0.48 128.062271 0.512 129.069992 5.303 130.065643 1.053 130.07782 12.704 130.089157 0.451 131.085678 4.855 141.070099 0.746 142.065323 12.204 142.077026 0.718 143.073151 1.308 143.08577 1.608 144.081619 0.334 144.093323 0.422 154.065399 0.663 155.072968 0.734 156.080994 2.686 156.093643 0.997 157.088791 11.837 158.09642 2.003 166.077881 0.384 168.081146 4.29 170.096786 2.327 171.117264 1.729 173.522491 0.412 182.096832 0.955 183.104584 3.395 195.091949 8.407 195.112289 0.399 198.128052 6.044 209.107895 9.615 209.130264 0.389 210.11557 29.858 225.139099 100.0 225.191025 0.632 228.126297 1.112 261.160431 0.286 266.165375 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010149229 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149229 SCANS=19505 56.282837 0.233 56.286186 0.223 173.52182 0.199 173.528595 0.241 198.127823 0.408 210.116409 0.248 225.086685 0.691 225.096771 0.438 225.138657 100.0 225.180115 0.716 225.19075 0.761 225.205658 0.285 266.164825 0.355 267.160065 0.234 294.171692 7.375 END IONS BEGIN IONS TITLE=CCMSLIB00010149230 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149230 SCANS=19506 173.529114 0.629 225.086731 0.698 225.13858 100.0 225.190628 0.721 266.165253 0.854 294.171265 80.505997 END IONS BEGIN IONS TITLE=CCMSLIB00010149231 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149231 SCANS=19507 41.038765 0.326 91.054306 1.42 103.054176 0.378 115.054367 2.753 116.062317 0.685 117.05719 0.59 117.069679 0.48 128.062271 0.512 129.069992 5.303 130.065643 1.053 130.07785 12.704 130.089157 0.451 131.085678 4.855 141.070099 0.746 142.065323 12.204 142.077026 0.718 143.073151 1.308 143.08577 1.608 144.081619 0.334 144.093323 0.422 154.065399 0.663 155.072968 0.734 156.080994 2.686 156.093643 0.997 157.088806 11.837 158.09642 2.003 166.077881 0.384 168.081146 4.29 170.096786 2.327 171.117264 1.729 173.522491 0.412 182.096832 0.955 183.104584 3.395 195.091949 8.407 195.112289 0.399 198.128052 6.044 209.107895 9.615 209.130264 0.389 210.115585 29.858 225.139099 100.0 225.191025 0.632 228.126297 1.112 261.160431 0.286 266.165375 0.492 END IONS BEGIN IONS TITLE=CCMSLIB00010149232 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149232 SCANS=19508 56.282837 0.233 56.286186 0.223 173.528595 0.241 198.127823 0.408 210.116409 0.248 225.086685 0.691 225.096771 0.438 225.138641 100.0 225.180115 0.716 225.19075 0.761 225.205658 0.285 266.164825 0.355 267.160065 0.234 294.171631 7.375 END IONS BEGIN IONS TITLE=CCMSLIB00010149233 PEPMASS=294.171 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=MCE-DRUG NAME=anastrozole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 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=3 SPECTRUMID=CCMSLIB00010149233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149233 SCANS=19509 225.086731 0.698 225.138565 100.0 225.190628 0.721 266.165253 0.854 294.171204 80.505997 END IONS BEGIN IONS TITLE=CCMSLIB00010149234 PEPMASS=381.136 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=MCE-DRUG NAME=Tulrampator [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1 INCHI=InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2 INCHIAUX=JHCFQXNWYDLBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149234 SCANS=19510 41.038498 1.297 50.015148 0.545 51.022964 13.992 53.002048 0.962 53.038609 1.75 63.022888 1.076 70.064789 100.0 70.069237 3.783 70.071342 2.541 70.073914 0.939 74.015068 0.485 75.022896 6.1 76.030769 0.441 77.038528 19.995001 78.033737 1.537 80.013031 0.502 91.041595 0.495 95.029182 0.844 95.049088 20.443001 97.044678 2.195 102.046371 2.159 103.054108 83.223999 103.061317 1.456 103.070007 0.958 105.044655 3.668 106.028587 4.384 109.04467 1.725 113.039658 1.641 119.012749 1.076 119.036484 0.682 119.049103 0.585 121.044716 1.454 123.035255 1.378 123.060249 79.410004 123.068741 1.393 129.044739 0.64 134.023697 1.009 147.031281 1.632 149.716064 2.495 149.718079 0.586 162.018524 3.167 173.522263 1.046 173.525757 1.114 173.530655 0.863 180.029099 0.507 183.060822 0.825 185.063873 1.326 190.024734 1.004 200.086975 1.637 208.035507 2.416 210.071625 1.111 228.082138 1.563 231.076294 1.721 259.082581 3.316 284.072052 1.851 302.083069 1.075 312.078094 6.534 330.08847 12.61 381.136047 30.042 END IONS BEGIN IONS TITLE=CCMSLIB00010149235 PEPMASS=381.136 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=MCE-DRUG NAME=Tulrampator [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1 INCHI=InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2 INCHIAUX=JHCFQXNWYDLBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149235 SCANS=19511 41.038498 1.297 53.002048 0.962 70.064774 100.0 70.069237 3.783 70.071342 2.541 70.073914 0.939 77.038445 1.779 78.033638 0.917 95.048935 7.837 97.044533 0.918 102.046326 0.995 103.054008 83.223999 103.061317 1.456 103.070007 0.958 105.044426 1.349 106.028526 4.384 109.044601 1.725 123.060158 79.410004 123.068741 1.393 134.023697 1.009 147.031006 0.825 162.018494 3.167 173.522949 1.046 173.525681 1.114 173.530655 0.863 183.061096 0.825 185.06395 1.326 200.086975 1.637 208.035828 1.416 210.071625 1.111 228.082138 1.563 231.076294 1.721 259.082367 2.569 284.072113 1.851 302.083069 1.075 312.078064 6.534 330.088501 10.908 381.136047 30.042 END IONS BEGIN IONS TITLE=CCMSLIB00010149236 PEPMASS=381.136 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=MCE-DRUG NAME=Tulrampator [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1 INCHI=InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2 INCHIAUX=JHCFQXNWYDLBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149236 SCANS=19512 41.038513 1.558 53.002048 1.156 70.064911 54.013 77.038445 2.138 78.033638 1.101 95.048935 9.416 97.044533 1.103 102.046326 1.196 103.054024 100.0 103.061317 1.749 103.070007 1.152 105.044426 1.621 106.028526 5.268 109.044601 2.073 123.060272 95.417999 123.068741 1.674 134.023697 1.213 147.031006 0.991 162.0186 3.805 173.530655 1.037 183.061096 0.991 185.06395 1.593 200.086975 1.967 208.035828 1.702 210.071625 1.335 228.082794 1.839 END IONS BEGIN IONS TITLE=CCMSLIB00010149237 PEPMASS=381.136 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=MCE-DRUG NAME=Tulrampator [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1 INCHI=InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2 INCHIAUX=JHCFQXNWYDLBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149237 SCANS=19513 41.038479 0.866 70.064713 100.0 70.069237 3.783 70.071381 2.541 70.073914 0.939 103.053734 4.95 123.059944 36.099998 162.018326 1.961 173.522949 1.046 228.081482 1.563 231.07608 1.518 259.082184 2.569 284.071899 1.851 302.082916 1.075 312.077911 6.534 330.08847 10.908 381.135803 5.76 END IONS BEGIN IONS TITLE=CCMSLIB00010149238 PEPMASS=381.136 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=MCE-DRUG NAME=Tulrampator [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1 INCHI=InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2 INCHIAUX=JHCFQXNWYDLBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149238 SCANS=19514 70.064766 100.0 70.069244 3.704 70.071266 2.335 123.060005 19.052 173.525681 2.105 231.076477 3.254 259.082642 3.176 284.072449 2.35 302.083221 1.9 312.078461 4.907 330.088531 8.771 381.136108 56.783001 END IONS BEGIN IONS TITLE=CCMSLIB00010149239 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149239 SCANS=19515 41.008072 0.12 41.038601 0.523 44.013054 0.168 51.00412 0.406 51.015289 0.076 53.002117 0.32 57.013523 0.296 58.061272 0.147 58.065006 23.698 58.068459 0.623 58.071754 0.288 68.994637 1.84 69.033386 8.101 69.03804 0.145 75.004059 5.634 76.018173 0.654 86.040001 0.172 86.059937 24.059 86.062302 0.34 86.065674 0.418 86.069321 0.376 86.071915 0.235 86.096336 0.219 88.28833 0.144 89.038452 0.861 90.046326 0.171 94.028702 0.194 95.036575 0.163 95.04908 0.338 96.024414 0.225 98.059891 0.09 98.999344 0.274 99.004074 0.636 99.999275 0.186 103.054123 3.929 104.013077 6.34 112.075638 0.654 114.034966 0.482 116.030647 0.585 116.049431 1.614 119.010323 0.623 123.06057 0.368 124.01931 1.772 125.01519 100.0 125.01931 0.213 125.024246 1.525 125.031898 1.129 125.036568 0.916 125.042847 0.335 125.048744 0.147 126.012253 0.073 126.014969 3.918 126.018166 0.156 129.070084 0.33 130.065125 30.802 130.067764 0.078 130.075348 0.666 130.085617 0.159 130.087845 0.277 139.03093 5.76 142.029861 0.23 144.025589 0.646 146.021255 4.528 149.691513 0.117 149.701904 0.149 149.707306 0.127 149.709351 0.132 149.711426 0.177 149.715302 0.491 149.718018 0.347 149.721115 0.423 149.724991 0.139 149.729202 0.122 149.73291 0.142 156.080673 0.5 163.054382 0.077 164.019135 0.081 164.021393 0.114 164.02446 0.32 164.031845 45.935001 164.039978 0.304 164.042328 0.112 164.04454 0.08 164.064728 0.222 165.046829 0.815 173.515625 0.158 173.51857 0.237 173.521286 0.119 173.524292 0.328 173.526993 0.292 190.065765 0.534 191.073395 0.858 204.048691 0.106 204.051865 0.235 204.054291 0.136 204.063248 37.868999 204.07222 0.209 204.074478 0.27 208.076538 0.234 210.06813 0.431 226.042465 2.782 232.058289 40.223999 232.112152 0.294 241.133499 0.1 268.089386 0.204 325.146759 3.443 353.039612 0.35 353.059235 0.248 353.141357 55.618 353.167023 0.091 353.223053 0.32 353.243927 0.464 354.139771 0.129 516.164795 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010149240 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149240 SCANS=19516 41.03857 0.523 44.013054 0.168 53.002083 0.32 58.061272 0.147 58.064999 23.698 58.068459 0.623 58.071754 0.288 69.033363 8.101 69.03804 0.145 86.059929 24.059 86.065674 0.418 86.069321 0.376 86.071915 0.235 86.096336 0.219 88.28833 0.144 89.038452 0.861 90.046326 0.171 95.049088 0.338 98.999344 0.274 103.054115 3.929 112.075699 0.215 116.049431 1.614 123.06057 0.368 125.015198 100.0 125.024246 1.525 125.031898 1.129 125.036568 0.916 125.042847 0.335 125.048744 0.147 126.018166 0.156 129.070084 0.33 130.06514 30.802 130.075348 0.666 130.085617 0.159 130.087845 0.277 139.03093 5.76 149.691513 0.117 149.702316 0.149 149.72168 0.423 149.733337 0.142 156.080688 0.5 164.031937 30.712 164.064728 0.222 165.046982 0.815 173.515625 0.158 173.51857 0.237 173.524292 0.328 173.526962 0.292 190.065765 0.534 191.073395 0.858 204.063477 4.458 208.076538 0.234 210.068253 0.136 226.042557 2.782 232.058289 40.223999 232.112152 0.294 268.090057 0.15 325.146759 3.443 353.039612 0.35 353.059235 0.248 353.141327 55.618 353.223053 0.32 353.243927 0.464 354.139771 0.129 516.164795 0.498 END IONS BEGIN IONS TITLE=CCMSLIB00010149241 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149241 SCANS=19517 41.03857 0.523 44.013054 0.168 53.002083 0.32 58.061272 0.147 58.064999 23.698 58.068459 0.623 58.071754 0.288 69.033325 8.101 69.03804 0.145 86.059898 24.059 86.065674 0.418 86.069321 0.376 86.071915 0.235 86.096336 0.219 89.038452 0.861 90.046326 0.171 95.049088 0.338 98.999344 0.274 103.054115 3.929 116.049431 1.614 125.01519 100.0 125.024246 1.525 125.031898 1.129 125.036568 0.916 125.042847 0.335 125.048744 0.147 126.018166 0.156 129.070084 0.33 130.06514 30.802 130.075348 0.666 130.085617 0.159 130.087845 0.277 139.03093 5.76 156.080688 0.5 164.031937 30.712 164.064728 0.222 165.046982 0.815 173.527588 0.292 190.065765 0.534 191.073395 0.858 204.063599 4.458 208.076538 0.234 226.042557 2.782 325.148193 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010149242 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149242 SCANS=19518 69.033432 0.657 86.060036 1.837 123.060448 0.662 125.015961 0.897 130.065201 0.407 164.03186 16.167 173.515625 0.285 173.526337 0.517 204.063293 3.013 232.058197 72.321999 232.112015 0.528 325.146637 3.714 353.039429 0.583 353.059113 0.402 353.141174 100.0 353.222656 0.575 353.243805 0.834 516.164795 0.895 END IONS BEGIN IONS TITLE=CCMSLIB00010149243 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149243 SCANS=19519 58.065201 0.422 69.033508 3.702 86.060059 8.929 88.28833 0.277 112.075699 0.413 123.060715 0.601 125.015457 5.908 130.065353 2.113 149.691513 0.224 149.702316 0.286 149.72168 0.813 149.733337 0.273 164.031967 24.761999 173.51857 0.454 173.524292 0.63 204.063416 6.715 210.068253 0.261 232.058411 54.504002 232.112366 0.349 268.090057 0.289 325.146759 6.614 353.039764 0.673 353.059326 0.476 353.14151 100.0 353.223511 0.513 353.244049 0.771 354.139771 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010149244 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149244 SCANS=19520 41.03857 0.523 44.013054 0.168 53.002083 0.32 58.061272 0.147 58.064999 23.698 58.068459 0.623 58.070084 0.503 58.071754 0.288 69.033325 8.101 69.03804 0.145 86.059898 24.059 86.065674 0.418 86.069321 0.376 86.071915 0.235 86.096336 0.219 89.038452 0.861 90.046326 0.171 95.049088 0.338 98.999344 0.274 103.054115 3.929 116.049431 1.614 125.01519 100.0 125.024246 1.525 125.031898 1.129 125.036568 0.916 125.042847 0.335 125.048744 0.147 126.018166 0.156 129.070084 0.33 130.06514 30.802 130.075348 0.666 130.085617 0.159 130.087845 0.277 139.03093 5.76 156.080688 0.5 164.031937 30.712 164.064728 0.222 165.046982 0.815 173.527588 0.292 190.065765 0.534 191.073395 0.858 204.063599 4.458 208.076538 0.234 226.042557 2.782 325.148193 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010149245 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149245 SCANS=19521 69.033432 0.657 86.060036 1.837 123.060448 0.662 125.015961 0.897 130.065201 0.407 164.03186 16.167 173.515625 0.285 204.063293 3.013 232.058197 72.321999 232.112015 0.528 325.146637 3.714 353.039429 0.583 353.059113 0.402 353.141144 100.0 353.222656 0.575 353.243805 0.834 516.164795 0.895 END IONS BEGIN IONS TITLE=CCMSLIB00010149246 PEPMASS=516.166 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=MCE-DRUG NAME="Taranabant ((1R,2R)stereoisomer)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 INCHIAUX=QLYKJCMUNUWAGO-HXOBKFHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149246 SCANS=19522 58.065201 0.422 69.033508 3.702 86.060059 8.929 88.28833 0.277 112.075699 0.413 123.060715 0.601 125.015457 5.908 130.065353 2.113 149.691513 0.224 149.702316 0.286 149.72168 0.813 149.733337 0.273 164.031967 24.761999 173.51857 0.454 204.063416 6.715 210.068253 0.261 232.058411 54.504002 232.112366 0.349 268.090057 0.289 325.146759 6.614 353.039764 0.673 353.059326 0.476 353.141479 100.0 353.223511 0.513 353.244049 0.771 354.139771 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010149247 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010149247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149247 SCANS=19523 41.038673 0.054 42.010021 0.043 42.033905 0.204 46.975098 0.033 47.982998 0.034 48.990749 0.35 49.007442 0.012 50.015194 0.562 51.02042 0.037 51.022987 17.398001 51.025551 0.113 51.02845 0.043 52.030811 0.064 53.013416 0.102 53.038612 2.353 53.041428 0.06 55.017876 0.103 62.015137 0.024 63.006359 0.164 63.022957 0.145 64.014091 0.064 64.985634 0.045 65.038589 0.288 65.993431 1.033 66.001755 0.059 66.046486 0.058 67.054214 0.129 68.997253 0.012 74.015106 0.082 75.022942 0.118 76.030746 0.319 77.033836 0.016 77.038567 9.874 77.041 0.091 77.043465 0.152 77.046455 0.143 77.048698 0.088 78.046486 0.201 79.047897 0.089 79.054176 21.035999 79.056396 0.212 79.059334 0.426 79.062263 0.322 79.064758 0.217 79.067993 0.084 79.071045 0.047 81.016922 2.175 81.022537 0.035 81.02549 0.126 81.03347 0.132 87.022903 0.011 89.038673 0.031 90.046593 0.013 91.053909 0.048 94.041321 0.023 95.041389 0.115 95.045158 0.03 95.049126 29.188999 95.051994 0.232 95.055641 0.461 95.059906 0.368 95.063065 0.277 95.067444 0.114 95.071533 0.061 95.075645 0.032 97.053375 0.052 102.046432 0.979 103.041084 0.015 103.04451 0.014 103.050148 0.116 103.054253 21.268 103.057472 0.261 103.061211 0.226 103.066544 0.162 103.070168 0.121 103.074844 0.047 104.062225 0.134 104.779259 0.011 104.995659 0.042 105.001884 0.024 105.044807 5.375 105.047607 0.223 105.052986 0.384 105.056396 0.037 105.06041 0.238 105.065689 0.345 105.069809 100.0 105.073151 0.633 105.076958 1.823 105.079964 0.025 105.082489 1.158 105.086159 0.943 105.088196 0.013 105.090996 0.365 105.095711 0.206 105.100754 0.131 105.105392 0.049 105.110245 0.058 105.113991 0.012 105.13385 0.03 105.138412 0.044 105.361893 0.011 106.041924 0.04 118.06514 0.064 122.096565 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010149248 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010149248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149248 SCANS=19524 42.009975 0.043 42.033825 0.136 46.975098 0.033 47.982998 0.034 48.990749 0.35 50.015213 0.132 51.022903 4.007 51.025681 0.113 51.02845 0.043 53.013348 0.102 53.038536 2.353 53.041428 0.06 55.017803 0.103 63.006359 0.164 64.014091 0.064 64.985634 0.045 65.038475 0.195 65.993431 1.033 66.001755 0.059 67.054115 0.105 77.038467 8.47 77.043381 0.152 77.046455 0.143 77.048698 0.088 78.046455 0.094 79.048027 0.089 79.054092 21.035999 79.059387 0.426 79.062271 0.322 79.064758 0.217 79.067993 0.084 79.071045 0.047 81.016922 2.175 81.022537 0.035 81.02549 0.126 81.033379 0.132 91.053909 0.048 95.041168 0.115 95.049026 29.188999 95.055695 0.461 95.059906 0.368 95.063065 0.277 95.067444 0.114 95.071533 0.061 95.075645 0.032 97.053345 0.052 102.046471 0.236 103.054222 13.222 103.061493 0.226 103.066681 0.162 103.070168 0.121 103.074844 0.047 104.062241 0.134 104.995659 0.042 105.001884 0.024 105.044785 5.375 105.047462 0.223 105.052986 0.384 105.060463 0.238 105.069733 100.0 105.077156 1.823 105.082497 1.158 105.086166 0.943 105.091003 0.365 105.095825 0.206 105.100571 0.131 105.104828 0.049 105.110245 0.058 105.13385 0.03 105.138412 0.044 106.041893 0.04 118.06514 0.064 122.096565 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010149249 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010149249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149249 SCANS=19525 42.009975 0.147 42.033821 0.467 46.975098 0.114 47.982998 0.115 48.990749 1.198 50.015133 0.452 51.022884 13.727 51.025681 0.387 51.027084 0.289 51.02845 0.146 53.013348 0.349 53.038532 8.063 53.041428 0.204 53.04303 0.146 55.017803 0.351 63.006355 0.479 64.014137 0.218 64.985634 0.155 65.038475 0.667 65.993416 3.54 66.001755 0.203 67.054115 0.36 77.038452 29.018999 77.043381 0.52 77.046455 0.488 77.048698 0.302 78.046356 0.323 79.048027 0.306 79.054077 72.068001 79.059357 1.459 79.062263 1.104 79.06472 0.743 79.067993 0.288 79.071045 0.16 81.016884 0.881 81.033379 0.453 91.053818 0.107 95.041168 0.395 95.049026 100.0 95.055649 1.581 95.059906 1.261 95.063065 0.95 95.067444 0.391 95.071533 0.209 95.075645 0.109 97.053345 0.178 102.046471 0.809 103.054199 45.296001 103.061424 0.775 103.066689 0.554 103.070129 0.414 103.074844 0.161 104.062073 0.458 105.044785 18.416 105.052444 0.209 105.069809 41.008999 105.077126 0.732 105.082733 0.449 105.086243 0.373 105.091232 0.154 106.041893 0.138 118.06514 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010149250 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010149250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149250 SCANS=19526 42.03384 0.035 51.023281 0.097 53.038567 0.193 63.006355 0.177 64.013992 0.032 65.993446 0.455 77.038597 0.613 78.046608 0.03 79.054115 8.016 79.059471 0.157 79.062279 0.145 79.064873 0.075 81.016907 1.707 81.02549 0.11 91.053848 0.051 95.049072 2.381 95.056229 0.043 103.05426 5.834 103.061699 0.085 103.066673 0.079 103.070251 0.053 104.062325 0.051 104.995659 0.046 105.047462 0.24 105.069702 100.0 105.077225 1.499 105.082428 1.249 105.086052 0.925 105.090942 0.386 105.09581 0.196 105.100578 0.141 105.110222 0.054 105.138412 0.047 122.096611 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010149251 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=MCE-DRUG NAME=Phenethylamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccccc1 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=3 SPECTRUMID=CCMSLIB00010149251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149251 SCANS=19527 50.015633 0.025 51.023441 0.065 63.006386 0.066 65.993515 0.084 77.039047 0.16 78.046684 0.023 79.054169 1.208 81.016937 2.175 81.022537 0.035 81.02549 0.126 91.05407 0.037 95.049088 0.25 103.054321 0.916 104.062737 0.037 105.001884 0.024 105.05307 0.384 105.060463 0.238 105.069748 100.0 105.077103 1.823 105.082535 1.038 105.086258 0.943 105.091034 0.365 105.09584 0.206 105.100563 0.097 105.104828 0.049 105.110268 0.058 105.13385 0.03 122.096558 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010149252 PEPMASS=204.124 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=MCE-DRUG NAME=2365-40-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCNc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149252 SCANS=19528 40.018272 0.532 41.038559 10.097 41.040668 0.312 42.033936 0.077 43.029179 0.324 45.044785 0.099 52.018272 0.068 53.038719 0.09 53.997505 0.228 55.017765 0.095 55.029148 3.156 65.013458 5.083 65.015472 0.048 66.021271 0.177 67.029099 5.531 67.054138 0.445 69.069725 24.396999 69.074272 0.376 69.076485 0.446 69.081169 0.11 77.013443 0.577 79.029114 0.205 82.039993 1.035 83.024025 0.045 92.024361 11.417 92.027191 0.158 93.032196 0.086 94.039978 2.035 109.050919 1.298 109.05323 0.041 110.035004 0.081 112.050629 0.237 119.030281 0.082 119.035278 16.068001 119.037369 0.248 119.040199 0.145 119.043747 0.242 119.050735 0.142 120.043137 0.105 121.050911 1.512 135.054062 0.054 136.037216 0.543 136.042404 0.335 136.049057 0.251 136.052185 0.14 136.05571 0.469 136.061829 100.0 136.064255 1.317 136.067337 0.881 136.07132 1.751 136.07518 0.096 136.078445 0.066 136.080566 0.858 136.086166 0.767 136.09343 0.363 136.100128 0.174 136.107132 0.093 137.039795 0.074 137.045883 15.771 137.048294 0.174 137.052155 0.119 139.050201 0.035 148.054871 0.105 148.061859 17.184 148.068817 0.102 148.08934 0.148 149.713943 0.048 149.71698 0.095 173.527298 0.107 204.079666 0.175 204.088974 0.13 204.124878 26.226999 204.160873 0.149 204.16954 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010149253 PEPMASS=204.124 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=MCE-DRUG NAME=2365-40-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCNc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149253 SCANS=19529 41.038559 10.097 41.040668 0.312 45.044758 0.099 53.038719 0.09 55.017765 0.095 55.029003 0.101 67.028954 0.595 67.054138 0.445 69.069725 24.396999 69.074272 0.376 69.076485 0.446 69.081169 0.11 82.039825 0.269 92.024208 0.931 94.039879 2.035 109.050797 0.877 112.050697 0.186 119.035202 13.278 119.043747 0.242 119.050735 0.142 121.05088 0.828 136.037216 0.543 136.042236 0.335 136.048584 0.251 136.061752 100.0 136.071503 1.751 136.080566 0.858 136.086121 0.767 136.09343 0.363 136.100128 0.174 136.107132 0.093 137.045853 8.998 148.061874 17.184 148.08934 0.148 173.527298 0.107 204.079666 0.175 204.088974 0.13 204.124878 26.226999 204.160873 0.149 204.16954 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010149254 PEPMASS=204.124 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=MCE-DRUG NAME=2365-40-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCNc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149254 SCANS=19530 41.038559 38.176998 41.040668 1.178 41.04163 0.975 45.044758 0.376 53.038719 0.341 55.017765 0.359 55.029003 0.382 67.028954 2.248 67.054115 1.683 69.069733 52.627998 69.074318 0.825 69.076523 1.074 82.039825 1.015 92.024208 3.521 94.039879 7.693 109.050797 3.318 112.050697 0.704 119.035194 50.207001 119.043747 0.916 119.050735 0.538 121.050858 3.131 136.037384 0.497 136.061813 100.0 136.071487 1.736 136.080643 0.859 136.086014 0.681 136.093582 0.363 137.045853 34.022999 148.061935 10.906 END IONS BEGIN IONS TITLE=CCMSLIB00010149255 PEPMASS=204.124 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=MCE-DRUG NAME=2365-40-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCNc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149255 SCANS=19531 41.038589 1.303 67.054199 0.202 69.069763 24.396999 69.07431 0.376 69.076515 0.446 69.078491 0.232 69.081169 0.11 94.039841 0.087 119.035332 0.514 121.051102 0.093 136.03717 0.543 136.042236 0.335 136.061829 100.0 136.071167 1.751 136.080658 0.749 136.086288 0.767 136.093491 0.363 136.100189 0.17 136.107132 0.093 137.045807 0.495 148.061981 14.14 148.089447 0.096 204.125092 3.74 END IONS BEGIN IONS TITLE=CCMSLIB00010149256 PEPMASS=204.124 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=MCE-DRUG NAME=2365-40-4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCNc1ncnc2c1[nH]cn2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149256 SCANS=19532 41.038498 0.459 69.069633 13.258 69.074181 0.294 69.076385 0.285 69.078415 0.13 119.035469 0.135 136.048584 0.286 136.061661 100.0 136.071945 1.505 136.080475 0.977 136.085953 0.777 136.093292 0.341 136.100082 0.198 148.061768 19.562 148.089264 0.168 173.527298 0.122 204.079666 0.2 204.088974 0.148 204.124847 29.858 204.160873 0.17 204.16954 0.217 END IONS BEGIN IONS TITLE=CCMSLIB00010149257 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149257 SCANS=19533 45.987167 1.866 51.0229 3.722 60.986389 8.95 61.010529 15.142 63.022789 9.806 65.038445 11.434 74.014992 0.985 75.022797 14.494 77.03846 2.68 78.996872 14.526 87.022781 1.088 89.038399 17.51 91.0541 0.74 95.048988 2.347 97.007355 8.813 101.038406 2.144 103.053833 5.046 106.991547 2.785 108.989555 0.58 115.054062 100.0 115.05619 1.269 119.048981 1.665 123.976776 1.513 125.002121 4.036 127.053802 2.05 129.033234 43.814999 129.04454 1.577 139.00029 8.512 141.015717 2.495 141.987396 4.864 143.048965 36.583 145.064514 7.991 149.71579 1.871 149.718079 0.645 150.046265 1.032 152.061813 0.865 155.060028 4.901 157.010727 36.068001 166.995331 9.117 171.043945 56.021 173.521347 0.564 173.524689 1.449 173.528183 1.205 174.046143 0.597 176.061768 0.758 185.005966 4.5 189.054443 2.032 194.990112 44.929001 202.077682 5.806 213.000427 3.365 215.085526 1.619 217.101349 1.979 226.077469 2.497 228.092865 1.443 273.090912 86.036003 END IONS BEGIN IONS TITLE=CCMSLIB00010149258 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149258 SCANS=19534 61.010376 2.244 78.996773 2.047 97.00721 7.571 103.053833 5.865 106.991547 3.237 115.053917 22.09 125.002121 4.691 127.053802 2.383 129.033173 16.823 139.00029 6.807 141.015717 2.899 143.048859 19.4 145.064514 9.288 155.060028 5.697 157.010635 26.200001 166.995331 10.597 171.043915 23.677 173.528183 1.4 185.005966 5.23 189.054443 2.362 194.990112 52.221001 202.077682 6.749 213.000427 3.911 215.085526 1.882 217.101349 2.301 226.077469 2.903 228.092865 1.677 273.090912 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149259 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149259 SCANS=19535 61.010376 8.565 78.996773 7.812 97.00721 28.896999 103.053833 22.386 106.991547 12.354 115.053917 84.310997 125.002121 17.906 127.053802 9.096 129.033173 64.210999 139.00029 25.982 141.015717 11.067 143.048859 74.044998 145.064514 35.448002 155.060028 21.743 157.010635 100.0 166.99527 40.445999 171.043915 90.369003 173.528183 5.344 185.005859 19.962999 189.054443 9.014 202.077682 25.759001 215.085526 7.184 217.101349 8.781 226.077469 11.078 228.092865 6.401 273.09137 48.313 END IONS BEGIN IONS TITLE=CCMSLIB00010149260 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149260 SCANS=19536 166.995514 3.677 185.006393 1.397 194.990112 52.221001 213.000427 3.911 273.090851 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149261 PEPMASS=273.091 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=MCE-DRUG NAME=alpha-Naphthoflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149261 SCANS=19537 61.010399 8.765 78.996796 7.66 97.007164 23.18 103.053864 21.389999 106.991783 10.205 115.053932 82.325996 125.002052 18.323 127.053604 8.099 129.033173 65.706001 139.000351 25.172001 141.015717 11.324 143.048874 75.768997 145.06456 36.273998 155.060059 17.691 157.010635 100.0 166.995285 39.783001 171.04393 92.473 185.00589 20.427 189.054535 9.224 202.077667 26.358 215.085526 7.351 217.10173 8.893 226.077591 11.336 228.093338 6.55 273.0914 49.438 END IONS BEGIN IONS TITLE=CCMSLIB00010149262 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149262 SCANS=19538 40.018192 0.266 42.033825 0.133 52.018108 1.272 54.033752 0.21 55.017773 1.458 56.04945 0.135 63.022785 0.27 64.018044 23.419001 64.020561 0.108 65.025795 0.072 65.038437 0.39 66.033707 0.894 67.028931 0.103 67.054077 0.465 72.983795 0.191 74.999451 0.064 76.01799 0.078 77.013275 0.09 79.05394 0.149 80.036713 0.057 81.044563 1.919 82.028587 5.886 82.06485 0.399 83.072922 0.12 84.044228 0.301 84.08065 0.097 89.038383 0.795 90.046173 0.214 91.028923 5.125 92.036713 0.287 92.049324 0.072 93.044579 2.377 98.999435 0.344 102.046211 0.108 103.028893 0.112 105.044609 0.083 107.023849 0.137 107.047569 0.178 108.05542 0.528 109.039474 0.232 109.075851 0.167 110.059914 0.071 115.054039 0.075 117.032013 0.132 118.031342 0.067 118.034897 0.23 118.037109 0.122 118.039787 52.855 118.042732 0.589 118.045189 0.483 118.048203 0.107 118.050354 0.06 119.047607 1.244 119.060158 0.08 120.055458 1.319 120.080559 0.061 121.039474 0.121 125.015045 3.922 126.046127 0.097 128.061768 0.515 129.04451 0.058 130.039917 0.06 130.064758 0.097 131.060089 0.071 133.063293 0.621 134.058548 0.493 134.07103 0.19 135.066376 3.949 136.0504 12.063 136.056519 0.094 141.069611 0.158 142.052322 0.103 145.064575 0.259 145.075745 0.079 146.071091 0.095 147.031113 0.185 147.038956 0.785 147.044327 0.568 147.053421 0.096 147.057236 0.197 147.059296 0.392 147.066315 100.0 147.069092 1.275 147.071701 0.918 147.075043 0.224 147.077118 1.615 147.080963 0.069 147.084625 0.06 147.08783 0.632 147.091446 0.113 147.09404 0.74 147.101791 0.306 148.074173 3.594 149.015244 0.228 149.082031 2.66 149.710098 0.096 149.713882 0.123 149.715714 0.355 149.718643 0.055 149.722809 0.083 149.725983 0.059 155.059982 0.111 155.085037 0.111 156.093307 0.325 157.063156 0.123 157.075897 0.151 158.07135 0.137 159.06633 0.677 160.074158 0.624 161.082047 1.557 161.096268 0.124 162.089355 0.131 163.030945 1.196 172.07428 0.375 172.086761 0.109 173.082199 0.764 173.094559 0.077 173.519867 0.135 173.522568 0.155 173.524948 0.176 174.10257 0.129 175.098083 0.507 180.057556 0.144 183.078979 0.224 184.086884 0.299 185.082077 0.647 186.089966 0.097 187.097946 0.466 188.093048 0.719 191.062424 0.58 199.097778 0.794 200.105652 1.137 201.113419 15.224 201.124207 0.069 202.108582 0.371 216.124771 1.282 217.132584 0.727 325.031219 0.254 325.120789 40.247002 325.190765 0.246 325.211517 0.316 342.051025 0.211 342.1474 40.360001 342.183868 0.67 342.222626 0.232 342.245697 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010149263 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149263 SCANS=19539 79.05394 0.149 82.064804 0.399 83.072922 0.12 93.044373 0.468 118.039749 5.808 119.0476 1.244 120.055428 1.007 125.015083 3.922 128.061752 0.515 133.063293 0.621 134.058517 0.493 135.066437 3.624 136.0504 2.25 141.069565 0.158 145.064575 0.259 147.031113 0.185 147.038956 0.785 147.044327 0.568 147.06636 100.0 147.077103 1.615 147.08783 0.632 147.09404 0.74 147.101791 0.306 148.074173 3.594 149.01532 0.228 149.082031 2.66 155.059753 0.111 155.085037 0.111 156.093307 0.325 157.063019 0.123 158.07164 0.137 159.066345 0.677 160.074158 0.624 161.082047 1.557 161.096268 0.124 162.089355 0.131 163.03096 1.196 172.07428 0.375 173.082245 0.764 173.519867 0.135 175.098083 0.507 180.057556 0.144 183.07901 0.224 184.087265 0.267 185.082169 0.647 187.097946 0.466 188.093048 0.719 191.062424 0.58 199.097839 0.794 200.105759 1.137 201.113541 15.224 202.108566 0.371 216.124771 1.282 217.132584 0.727 325.031219 0.254 325.120789 40.247002 325.190765 0.246 325.211517 0.316 342.051025 0.211 342.1474 40.360001 342.183868 0.67 342.222626 0.232 342.245697 0.272 END IONS BEGIN IONS TITLE=CCMSLIB00010149264 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149264 SCANS=19540 79.05394 0.169 82.064804 0.451 83.072922 0.136 93.044373 0.529 118.039688 6.563 119.047516 1.406 120.055367 1.139 125.014961 4.432 128.061752 0.583 133.063293 0.701 134.058395 0.557 135.066315 4.096 136.050354 2.543 141.069565 0.179 145.064575 0.293 147.038773 0.513 147.044159 0.328 147.066208 100.0 147.077057 1.825 147.087296 0.715 147.093918 0.836 147.10173 0.345 148.074097 4.061 149.015121 0.257 149.08197 3.006 155.059753 0.125 155.085037 0.125 156.093002 0.368 157.063019 0.139 158.07164 0.154 159.066299 0.766 160.074051 0.705 161.081955 1.759 161.096268 0.141 162.089355 0.148 163.030701 0.681 172.07428 0.423 173.082153 0.864 173.51976 0.136 175.098038 0.573 180.057526 0.162 183.07901 0.254 184.087265 0.302 185.082092 0.731 187.097778 0.526 188.093048 0.813 199.097824 0.897 200.105743 0.418 201.113464 17.204 202.108521 0.419 216.124725 1.449 217.132675 0.165 325.122711 0.281 342.147949 0.539 END IONS BEGIN IONS TITLE=CCMSLIB00010149265 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149265 SCANS=19541 135.06604 0.35 147.066086 29.229 147.077515 0.456 173.519974 0.335 325.031219 0.629 325.120728 99.722 325.190765 0.61 325.211517 0.783 342.051025 0.524 342.147278 100.0 342.183868 1.66 342.222626 0.576 342.245697 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010149266 PEPMASS=342.148 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=MCE-DRUG NAME=CCT128930 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) INCHIAUX=RZIDZIGAXXNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149266 SCANS=19542 118.04023 0.734 119.048035 0.229 120.05571 0.204 125.015282 2.357 134.058929 0.154 135.066589 3.187 136.050735 0.262 147.031113 0.185 147.039062 0.785 147.044418 0.568 147.066513 100.0 147.08844 0.563 147.094162 0.711 147.101852 0.254 148.074371 1.561 149.015533 0.199 149.082199 0.901 156.093628 0.306 159.066605 0.141 160.07431 0.429 161.082245 0.715 163.031097 1.196 172.07428 0.185 173.082397 0.473 175.09819 0.209 180.057587 0.139 185.082382 0.222 187.098221 0.28 188.093048 0.282 191.062424 0.58 199.09787 0.367 200.105774 1.137 201.113663 9.132 202.108627 0.243 216.124832 1.128 217.132568 0.727 325.12146 2.995 342.147888 8.405 END IONS BEGIN IONS TITLE=CCMSLIB00010149267 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149267 SCANS=19543 51.022888 21.915001 53.038498 1.105 76.018059 0.971 77.038414 19.290001 79.054039 16.58 95.048981 20.917 100.018028 1.558 102.03363 0.698 103.054031 12.018 105.044518 3.711 105.069641 100.0 105.073799 0.951 112.039192 1.209 120.044304 0.521 127.028839 9.764 128.036682 1.682 129.04454 0.984 145.039444 6.275 147.055023 0.557 149.712372 1.5 149.715775 2.654 149.717911 0.932 155.944077 2.714 173.521286 1.387 173.525452 1.408 173.954773 3.82 206.955063 3.333 234.950058 19.99 251.976562 11.951 252.960571 2.64 356.039886 1.333 END IONS BEGIN IONS TITLE=CCMSLIB00010149268 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149268 SCANS=19544 79.053818 6.692 103.053856 5.383 105.069489 100.0 149.712082 4.649 173.520462 4.298 234.950134 6.473 251.976593 27.466999 356.039886 4.131 END IONS BEGIN IONS TITLE=CCMSLIB00010149269 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149269 SCANS=19545 105.069511 100.0 149.712082 5.68 234.950378 5.64 251.976456 18.417999 END IONS BEGIN IONS TITLE=CCMSLIB00010149270 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149270 SCANS=19546 79.053818 8.098 103.053856 6.514 105.069504 100.0 173.521591 3.966 234.94989 7.832 END IONS BEGIN IONS TITLE=CCMSLIB00010149271 PEPMASS=356.039 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=MCE-DRUG NAME=WP1066 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1 INCHIAUX=VFUAJMPDXIRPKO-LQELWAHVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149271 SCANS=19547 105.06945 100.0 173.519608 4.298 234.950241 4.568 251.976669 27.466999 356.039886 4.131 END IONS BEGIN IONS TITLE=CCMSLIB00010149272 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149272 SCANS=19548 44.979336 0.554 47.013279 0.24 50.0205 0.164 51.022896 0.547 53.038548 0.294 54.03381 6.87 55.041634 8.876 55.05405 0.78 56.049503 0.235 57.987118 2.008 58.065006 18.021 58.07 0.438 58.9949 30.082001 63.02285 0.162 65.038536 0.483 67.041557 0.259 67.053917 0.831 68.979187 0.175 69.033112 0.332 72.080498 0.532 75.022774 0.407 76.018059 0.16 77.038475 0.278 78.033669 0.404 79.04158 0.219 80.049461 0.172 81.033386 0.242 81.044617 4.916 82.052414 10.851 86.005722 0.964 89.038414 0.582 91.054108 1.081 93.044632 1.353 94.041206 0.326 94.052559 0.201 95.049011 2.26 95.085167 2.093 96.044212 0.604 98.059685 0.849 102.033638 0.241 102.046234 0.677 103.041336 0.22 103.054062 5.774 104.049271 0.292 105.044563 0.414 108.04435 0.342 110.005844 0.227 110.096107 0.756 111.043968 0.428 111.055168 0.673 115.054085 1.775 116.049194 0.392 116.061905 0.174 117.069679 0.389 118.065109 0.221 119.048943 0.309 120.002663 0.157 120.04425 0.797 120.055443 0.171 120.080643 1.046 121.039505 0.332 123.01358 0.227 123.080429 0.316 127.053986 0.198 128.049301 1.422 128.06189 2.008 129.04451 0.693 129.057098 0.909 129.069748 0.192 130.03978 0.356 130.064941 2.515 131.048965 0.161 134.047333 0.555 134.059814 0.226 138.091187 2.145 140.049316 0.295 142.052292 0.232 143.06015 0.362 143.072876 0.25 144.080673 0.368 145.010483 0.583 145.039291 0.166 145.064514 0.24 145.075897 0.56 146.00563 0.252 146.018326 0.323 146.059906 0.679 146.071091 2.73 147.013626 0.162 147.026123 1.165 149.71344 0.33 149.71611 0.624 149.718704 0.223 153.044479 0.943 154.052124 0.171 154.064911 1.806 154.122452 1.63 155.060135 2.997 155.0728 2.395 156.044189 0.906 156.055328 0.239 156.067993 0.585 156.080688 0.266 157.063217 1.149 157.133392 8.744 158.07103 0.399 160.062973 0.462 161.041748 0.507 170.071213 1.244 170.117569 1.857 171.026321 0.306 171.055115 0.227 171.078979 1.12 172.021545 0.848 172.06311 0.83 172.086838 2.534 173.029312 17.614 173.070877 1.53 173.095032 0.427 173.517929 0.344 173.523727 0.534 173.526047 0.473 174.032654 0.681 174.078659 0.252 181.063263 0.177 182.071198 3.361 183.055237 3.095 183.079025 4.911 184.063019 0.607 184.086792 0.189 185.070908 0.793 185.128372 2.655 186.037094 4.813 186.066147 0.626 186.148743 1.075 187.040344 0.233 187.044907 1.14 188.039719 0.298 188.042557 0.485 188.052658 100.0 188.056427 1.204 188.060287 0.635 188.062637 0.758 188.068268 0.188 189.056015 3.311 198.066025 2.154 199.073837 5.225 200.067551 0.199 200.070602 0.345 200.07283 0.217 200.081635 70.459 200.090439 0.38 200.092514 0.504 201.065674 0.452 201.078445 0.307 201.080688 0.276 201.089508 51.012001 201.098358 0.242 201.100494 0.375 205.079407 9.268 206.082077 0.588 248.634476 0.568 280.169098 1.696 356.216949 0.686 372.100342 5.932 END IONS BEGIN IONS TITLE=CCMSLIB00010149273 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149273 SCANS=19549 55.054028 3.976 58.064987 91.859001 58.07 2.23 58.994759 3.815 67.053917 4.234 69.033112 1.692 72.080437 2.71 82.052063 3.559 86.005791 1.685 95.085167 10.668 98.059685 4.328 110.096069 3.853 120.080681 4.716 123.080429 1.609 138.091187 10.933 146.070938 3.765 154.122452 8.31 155.073318 1.772 157.133392 44.570999 170.117569 9.467 173.029297 9.22 173.095398 1.722 173.517929 1.756 173.524765 2.696 185.128372 13.531 186.036942 2.217 186.148743 5.48 188.052719 91.436996 189.055954 5.504 200.081757 100.0 201.089554 96.194 205.079407 47.241001 206.082077 2.997 248.634476 2.897 280.169098 8.644 356.216949 3.499 372.100342 30.237 END IONS BEGIN IONS TITLE=CCMSLIB00010149274 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149274 SCANS=19550 55.054028 3.976 58.064865 91.859001 58.068424 2.119 58.07 2.23 58.994759 3.815 67.053917 4.234 69.033112 1.692 72.080437 2.71 82.052063 3.559 86.005791 1.685 95.085167 10.668 98.059685 4.328 110.096069 3.853 120.080429 4.716 123.080429 1.609 138.091141 10.933 146.070938 3.765 154.122116 4.282 155.073318 1.772 170.11763 4.473 173.029297 9.22 173.095398 1.722 173.525421 2.696 186.036942 2.217 188.052673 59.032001 189.055908 2.491 200.081726 100.0 201.089523 9.748 END IONS BEGIN IONS TITLE=CCMSLIB00010149275 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149275 SCANS=19551 58.065067 74.682999 120.080681 4.451 138.09137 7.432 154.122589 8.639 157.133423 23.596001 170.117508 9.842 173.517929 1.825 185.128052 2.995 186.14859 4.881 188.05275 95.055 189.056015 5.722 200.081863 13.901 201.089569 100.0 205.079483 10.732 372.099701 3.408 END IONS BEGIN IONS TITLE=CCMSLIB00010149276 PEPMASS=372.101 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=MCE-DRUG NAME=ABT-751 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149276 SCANS=19552 58.06509 78.617996 120.08123 2.904 138.090851 3.01 154.122543 4.088 157.133377 61.683998 170.117615 11.658 173.524094 3.602 185.128433 18.726999 186.14888 7.584 188.052734 100.0 189.055893 4.797 200.082367 3.809 201.089554 91.837997 205.079391 65.378998 206.082077 4.147 248.634476 4.009 280.169098 11.963 356.216949 4.842 372.100403 41.846001 END IONS BEGIN IONS TITLE=CCMSLIB00010149277 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149277 SCANS=19553 47.126568 1.453 47.129177 2.06 75.022774 3.31 84.055412 2.691 93.033325 0.638 95.048988 0.606 104.049301 0.647 105.057083 3.942 109.050613 7.627 110.999451 1.753 111.043831 0.994 125.015106 0.836 129.009918 10.145 130.0522 1.045 133.06459 1.462 137.015121 7.291 139.005569 7.796 139.054077 1.315 140.049271 2.2 146.059814 0.649 148.076096 1.349 149.700745 0.698 149.704559 0.586 149.707443 0.911 149.713455 3.395 149.715668 4.152 149.718826 1.351 149.721924 0.746 149.726135 1.005 149.729904 0.594 158.047134 0.84 160.062744 1.525 163.054031 1.315 164.049225 2.232 166.064941 8.862 173.070816 4.015 173.515106 1.329 173.518356 2.501 173.520767 0.625 173.523529 2.168 173.526093 2.13 173.529419 1.313 175.08696 1.544 176.061905 1.314 177.057129 0.64 178.077545 1.754 190.064911 2.16 191.060165 11.397 192.067963 9.244 193.075775 0.604 198.022873 1.856 200.025879 0.718 200.081314 2.325 201.033722 3.689 201.089493 3.972 203.072906 0.832 204.068375 0.769 204.080612 5.113 205.075882 1.795 206.072388 1.544 206.083771 1.303 207.067596 0.957 207.091415 0.661 214.097412 2.181 218.071274 0.968 219.05513 2.217 220.063004 6.131 224.026047 0.707 225.033844 1.63 226.017883 1.946 226.029129 22.688999 227.03685 4.689 227.049561 2.252 228.044601 1.074 232.075516 1.902 232.086792 0.965 233.083069 1.226 234.078629 5.786 235.08638 7.171 237.065689 2.352 238.041885 1.246 239.03688 0.802 239.049515 2.104 240.044525 0.629 241.04129 0.668 241.052567 0.741 242.060333 29.108999 247.098862 1.572 249.101974 0.748 252.044296 2.771 253.029678 2.294 254.024002 7.027 254.036301 0.623 255.031677 0.834 255.043945 3.144 260.081482 1.31 265.052643 0.643 266.060669 1.605 267.044373 1.435 267.051056 1.735 267.055511 8.167 268.052612 8.045 268.063202 2.25 269.047485 23.909 270.055206 2.864 270.067627 13.648 275.105164 7.727 279.032227 1.277 280.063477 0.991 280.076019 3.56 283.064453 2.078 285.07901 26.514 286.063171 2.153 287.058746 1.692 287.092682 3.405 293.070892 2.775 295.050812 0.935 295.067047 5.688 295.072845 17.233 296.058411 3.624 302.116577 10.491 308.076385 3.707 309.079315 3.698 310.074036 54.226002 311.081879 20.853001 312.089722 4.11 321.068359 1.502 323.063965 4.113 323.06781 5.106 323.095215 5.285 336.077179 0.67 336.089264 12.379 337.060913 0.598 337.084778 100.0 337.132568 1.214 338.068665 2.248 338.092529 24.856001 351.098175 11.016 353.115967 3.519 365.11557 2.315 379.095581 20.025 424.153595 88.209 END IONS BEGIN IONS TITLE=CCMSLIB00010149278 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149278 SCANS=19554 47.126568 1.453 47.129177 2.06 84.055412 2.691 109.050613 7.627 129.009659 1.275 133.06459 1.462 137.015121 7.291 139.00592 1.238 148.076096 1.349 160.062744 1.525 173.070877 2.93 173.515106 1.329 173.518356 2.501 173.526886 2.13 173.529419 1.313 175.08696 1.544 200.081116 2.325 201.089493 3.972 214.097412 2.181 225.033905 1.63 227.049561 2.252 233.083069 1.226 235.086227 2.966 242.06044 6.059 252.044083 2.771 253.029678 2.294 254.02449 2.175 255.043945 3.144 266.061279 1.281 267.051056 1.735 268.052673 8.045 269.047699 23.909 270.067627 13.648 275.105133 5.05 279.032227 1.277 280.076019 3.56 283.064453 2.078 285.079193 23.101 286.063385 2.153 287.058746 1.692 287.092743 3.405 293.070892 2.775 295.067047 5.688 295.072754 17.233 296.058411 3.624 302.116669 10.491 308.076385 3.707 309.079651 3.698 310.074371 36.612999 311.082184 17.132999 312.089935 4.11 321.068359 1.502 323.063965 4.113 323.06781 5.106 323.095215 5.285 336.089081 12.379 337.085083 100.0 337.132568 1.214 338.092651 24.856001 351.098175 11.016 353.115967 3.519 365.11557 2.315 379.095581 20.025 424.153595 88.209 END IONS BEGIN IONS TITLE=CCMSLIB00010149279 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149279 SCANS=19555 84.055267 6.894 109.050537 19.540001 129.009659 3.266 133.06459 3.746 137.014999 18.677999 139.00592 3.171 148.076096 3.455 160.062744 3.907 173.070877 7.506 173.515106 3.406 173.518585 4.383 175.087311 3.956 200.081116 5.957 201.08934 10.177 214.097137 4.881 225.033905 4.176 227.049561 5.768 233.083069 3.14 235.086227 7.599 242.06044 15.522 252.044083 7.098 253.029678 5.878 254.02449 5.572 255.043945 8.055 266.061279 3.283 267.051056 4.444 268.052643 20.612 269.047577 61.252998 270.067017 27.145 275.105133 12.938 279.032227 3.273 280.076019 9.121 283.064453 5.323 285.079102 52.886002 286.063385 5.515 287.058746 4.334 287.092743 8.722 293.070892 7.109 295.072754 44.148998 296.059174 6.547 302.116577 26.875999 308.076385 9.497 309.079071 6.212 310.07431 58.624001 311.082123 43.895 323.06781 13.082 336.087585 7.074 337.084991 100.0 337.132568 3.11 338.092316 15.789 351.098999 7.962 END IONS BEGIN IONS TITLE=CCMSLIB00010149280 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149280 SCANS=19556 47.126568 1.647 47.129177 2.335 173.518188 2.835 173.529419 1.488 337.08374 2.188 379.095734 22.701 424.153595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149281 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149281 SCANS=19557 84.055588 2.301 109.050781 3.504 137.01532 4.607 173.526886 2.13 175.086594 1.537 201.089828 1.916 214.097656 2.181 268.052734 1.731 269.048584 3.031 270.068085 13.648 285.079285 23.101 295.067047 5.688 296.057861 3.624 302.116852 5.927 309.080048 3.698 310.074402 36.612999 311.082214 16.361 312.089935 4.11 321.068359 1.502 323.063965 4.113 323.095215 5.285 336.089417 12.379 337.085144 100.0 338.092743 24.856001 351.097931 11.016 353.115967 3.519 365.11557 2.315 379.095428 15.429 424.153625 5.374 END IONS BEGIN IONS TITLE=CCMSLIB00010149282 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149282 SCANS=19558 84.055267 6.894 109.050537 19.540001 129.009659 3.266 133.06459 3.746 137.014999 18.677999 139.00592 3.171 148.076096 3.455 160.062744 3.907 173.070877 7.506 173.518585 4.383 175.087311 3.956 200.081116 5.957 201.08934 10.177 214.097137 4.881 225.033905 4.176 227.049561 5.768 233.083069 3.14 235.086227 7.599 242.06044 15.522 252.044083 7.098 253.029678 5.878 254.02449 5.572 255.043945 8.055 266.061279 3.283 267.051056 4.444 268.052643 20.612 269.047546 61.252998 270.067017 27.145 275.105133 12.938 279.032227 3.273 280.076019 9.121 283.064453 5.323 285.079071 52.886002 286.063385 5.515 287.058746 4.334 287.092743 8.722 293.070892 7.109 295.072754 44.148998 296.059174 6.547 302.116577 26.875999 308.076385 9.497 309.079071 6.212 310.074249 58.624001 311.082062 43.895 323.06781 13.082 336.087585 7.074 337.084991 100.0 337.132568 3.11 338.092316 15.789 351.098999 7.962 END IONS BEGIN IONS TITLE=CCMSLIB00010149283 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149283 SCANS=19559 47.126568 1.647 47.129177 2.335 173.518188 2.835 337.08374 2.188 379.095703 22.701 424.153595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149284 PEPMASS=424.153 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=MCE-DRUG NAME=1260907-17-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 INCHIAUX=AAAQFGUYHFJNHI-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149284 SCANS=19560 84.055588 2.301 109.050781 3.504 137.01532 4.607 173.526627 2.13 175.086594 1.537 201.089828 1.916 214.097656 2.181 268.052734 1.731 269.048584 3.031 270.068085 13.648 285.079346 23.101 295.067047 5.688 296.057861 3.624 302.116852 5.927 309.080048 3.698 310.074341 36.612999 311.082245 16.361 312.089935 4.11 321.068359 1.502 323.063965 4.113 323.095215 5.285 336.089386 12.379 337.085144 100.0 338.09259 24.856001 351.097931 11.016 353.115967 3.519 365.11557 2.315 379.095428 15.429 424.153625 5.374 END IONS BEGIN IONS TITLE=CCMSLIB00010149285 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149285 SCANS=19561 50.015072 0.195 51.004047 3.7 51.0229 1.796 53.008003 0.152 53.038513 0.156 57.013432 14.021 59.02911 0.117 61.007195 0.157 62.015034 0.137 63.022827 3.301 75.003929 3.96 77.019615 2.979 77.038445 0.835 81.013359 6.498 83.029037 1.624 86.014946 0.092 87.022743 0.31 89.038284 0.116 94.021217 0.134 95.049026 2.414 96.036888 0.566 97.044693 0.195 101.019562 18.329 101.022903 0.234 105.044563 0.366 107.028946 15.222 107.03096 0.08 107.033058 0.131 117.033318 0.13 120.080544 0.121 126.027527 0.069 127.024887 0.076 127.029205 0.482 127.035072 100.0 127.038681 1.098 127.04229 0.249 127.044426 0.953 127.046806 0.081 127.051315 0.07 127.056847 0.578 127.062935 0.215 149.7099 0.145 149.712402 0.229 149.715408 0.655 149.717987 0.492 149.721771 0.147 149.72673 0.071 173.517395 0.188 173.520386 0.291 173.524124 0.288 173.527969 0.249 177.115082 0.313 189.101929 0.392 212.07048 0.207 319.099579 0.079 383.119324 0.101 446.02005 0.386 464.030487 0.553 477.061584 6.112 END IONS BEGIN IONS TITLE=CCMSLIB00010149286 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149286 SCANS=19562 53.008003 0.228 101.019394 1.198 107.028778 1.184 127.034943 100.0 127.044426 1.428 127.056885 0.866 127.062935 0.322 173.517395 0.282 173.519836 0.436 173.528595 0.372 177.115082 0.469 189.101791 0.311 212.070511 0.31 446.02005 0.578 464.030487 0.829 477.061584 9.156 END IONS BEGIN IONS TITLE=CCMSLIB00010149287 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149287 SCANS=19563 101.019394 1.198 107.028778 1.184 127.034973 100.0 127.044304 1.428 127.056831 0.866 127.062935 0.322 173.528595 0.372 177.115082 0.469 212.070511 0.31 END IONS BEGIN IONS TITLE=CCMSLIB00010149288 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149288 SCANS=19564 127.034966 100.0 127.044373 1.55 127.056953 0.947 173.517395 0.383 189.101791 0.422 446.02005 0.784 464.030212 1.125 477.062195 2.529 END IONS BEGIN IONS TITLE=CCMSLIB00010149289 PEPMASS=477.062 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=MCE-DRUG NAME=PH-797804 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149289 SCANS=19565 53.008003 0.912 127.034721 100.0 127.04493 1.814 127.056885 1.131 173.519836 1.739 464.030914 2.265 477.061462 36.558998 END IONS BEGIN IONS TITLE=CCMSLIB00010149290 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149290 SCANS=19566 41.038666 0.681 42.033836 1.284 44.049488 1.205 44.517292 0.1 44.979424 40.504002 46.995045 0.153 50.01516 0.751 51.022987 9.219 51.268154 0.222 51.271133 0.2 52.030804 0.24 53.038631 0.955 54.010063 0.16 54.046471 0.095 55.017857 0.129 57.987198 0.181 58.994987 1.694 59.990192 0.792 60.002842 1.492 61.010616 4.56 62.015121 0.662 62.018436 0.258 63.022945 4.713 64.030769 0.592 65.038589 37.536999 65.040596 0.414 66.046432 0.333 68.049332 0.448 68.979408 0.202 70.995018 0.112 74.005829 1.589 74.015099 0.567 75.022934 0.748 76.030762 0.902 77.038589 4.747 78.033836 0.141 78.046417 2.223 79.054192 2.417 81.033562 0.094 86.005791 1.29 86.015152 0.139 87.022934 0.173 88.021431 2.91 89.038582 12.044 89.041786 0.136 90.046417 8.083 91.04509 0.092 91.049896 0.182 91.054214 86.268997 91.0569 1.141 91.060028 0.468 91.063797 0.385 91.067314 0.334 92.06189 0.152 93.069786 0.133 95.049156 10.667 95.051842 0.115 96.044342 0.168 97.010727 0.158 98.015121 0.289 100.030762 0.172 102.046417 3.734 103.032753 0.252 103.054199 4.671 104.049408 0.787 104.061996 0.803 105.044731 1.351 105.069832 6.81 106.065071 1.004 108.002823 0.109 109.010567 0.104 115.044922 0.16 115.051888 0.085 115.05426 10.019 115.05632 0.162 116.049507 0.334 116.062103 0.519 117.057373 20.603001 117.059486 0.194 117.062187 0.106 117.069885 23.049999 117.072075 0.291 117.074707 0.162 118.05555 0.212 118.065147 25.971001 118.067337 0.233 118.070122 0.17 118.072708 0.132 119.049187 0.263 119.072906 0.442 119.08548 0.557 120.080826 0.594 121.010727 0.259 123.021103 0.171 123.026299 31.002001 123.031609 0.271 123.034637 0.388 126.046463 2.683 127.032448 0.269 127.054283 1.211 128.049683 0.889 128.062088 14.024 128.064606 0.17 129.044769 0.181 129.069885 6.076 130.06517 3.9 130.076385 0.189 131.072922 2.657 132.069717 0.134 132.080826 2.533 135.026321 2.227 144.080856 2.606 145.064621 1.143 145.076263 0.914 145.088577 0.188 146.060287 0.685 146.096497 2.149 148.021622 0.824 149.713867 0.27 149.71759 0.271 150.037277 3.271 153.959229 0.151 154.993271 0.448 155.060577 0.507 163.959091 0.229 173.519043 0.281 173.522827 0.137 173.526764 0.192 178.056747 0.181 178.059433 0.276 178.061539 0.39 178.068726 51.835999 178.078033 0.377 178.087265 0.187 188.05304 0.455 205.02095 0.219 205.034286 0.67 205.043274 0.384 205.079742 100.0 205.102127 0.132 205.115784 0.732 205.124863 0.762 205.137589 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010149291 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149291 SCANS=19567 42.033829 1.284 44.049469 1.205 44.979343 2.876 46.995026 0.132 51.268154 0.222 51.271133 0.2 58.994926 1.13 59.990192 0.792 60.002792 0.245 61.010571 4.56 62.018436 0.258 65.038521 0.279 68.049332 0.448 74.005775 1.589 77.038559 0.556 79.054108 2.417 86.005791 1.29 88.021431 2.91 91.054108 31.603001 91.060211 0.468 91.064255 0.385 91.067314 0.334 92.06189 0.152 93.069786 0.133 95.049049 1.107 103.032753 0.252 103.054146 4.671 104.049408 0.787 104.061981 0.803 105.044403 0.22 105.069801 6.81 106.065025 1.004 115.044922 0.16 115.054161 3.679 116.049545 0.152 117.05732 5.031 117.069801 7.514 118.05555 0.212 118.065048 8.427 118.072708 0.132 119.072891 0.442 119.085464 0.557 120.080864 0.569 123.02623 24.708 123.034637 0.388 127.032448 0.269 127.054222 0.314 128.049774 0.889 128.062027 5.838 129.06987 6.076 130.065125 3.9 130.076385 0.189 131.072922 2.657 132.069717 0.134 132.080811 2.5 135.026306 2.227 144.080856 2.606 145.064621 1.143 145.076263 0.914 145.088486 0.188 146.060287 0.685 146.096497 2.149 148.021637 0.824 150.037262 2.666 153.959229 0.151 154.993271 0.448 155.060577 0.507 163.959091 0.229 173.519043 0.281 173.527145 0.192 178.068741 22.157 178.087265 0.187 188.052963 0.455 205.02095 0.219 205.034286 0.67 205.043274 0.384 205.079742 100.0 205.102127 0.132 205.115784 0.732 205.124863 0.762 205.137589 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010149292 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149292 SCANS=19568 42.033829 4.064 44.049469 3.812 44.979343 9.102 46.995026 0.419 58.994926 3.574 59.990192 2.505 60.002792 0.776 61.010563 14.429 62.018517 0.749 65.038521 0.883 68.049332 1.416 74.005775 5.029 77.038559 1.758 79.054108 7.65 86.005791 4.082 88.021423 9.207 91.054108 100.0 91.060211 1.48 91.064255 1.217 91.067314 1.058 92.06189 0.48 93.069786 0.42 95.049049 3.503 103.032753 0.798 103.054146 14.779 104.049408 2.49 104.061981 2.54 105.044403 0.696 105.069801 21.549999 106.065025 3.178 115.044922 0.505 115.054161 11.641 116.049545 0.48 117.057304 15.919 117.069809 23.775999 118.05555 0.67 118.065048 26.665001 118.072708 0.418 119.072891 1.4 119.085464 1.763 120.080864 1.802 123.02623 78.181999 123.034637 1.228 127.032448 0.85 127.054222 0.994 128.049774 2.812 128.062027 18.474001 129.069855 19.226 130.065125 12.342 130.076385 0.597 131.072906 8.408 132.069717 0.424 132.080811 7.912 135.026306 7.047 144.080856 8.246 145.064621 3.618 145.076309 2.892 145.088486 0.594 146.060287 2.166 146.096451 6.801 148.021637 2.607 150.037292 8.436 153.959229 0.479 155.060577 1.605 173.519043 0.889 173.52832 0.422 178.068726 70.112 188.053131 1.439 205.079819 14.016 205.102127 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010149293 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149293 SCANS=19569 51.268154 0.222 51.271133 0.2 88.021423 0.678 129.070068 0.335 145.076111 0.376 146.096603 0.643 154.993271 0.448 163.959091 0.229 178.068726 4.631 188.052521 0.167 205.02095 0.219 205.034286 0.67 205.043274 0.384 205.079742 100.0 205.115784 0.732 205.124863 0.762 205.137589 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010149294 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149294 SCANS=19570 61.010632 8.574 62.018368 5.733 88.021461 11.786 91.054131 18.295 105.069748 10.006 117.057747 4.148 117.069756 13.839 118.065071 11.547 123.026314 28.587999 128.061996 3.942 129.069931 14.666 131.073135 5.289 144.081009 4.631 145.07637 4.697 146.096497 10.734 150.037033 5.326 173.526321 4.248 178.068909 100.0 178.087265 4.156 205.080017 59.484001 END IONS BEGIN IONS TITLE=CCMSLIB00010149295 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149295 SCANS=19571 42.033886 3.317 44.049503 3.853 44.979393 9.199 46.995026 0.423 58.994976 3.612 59.990246 2.531 60.002857 0.49 61.010612 14.582 62.018719 0.424 65.03862 0.892 68.049416 1.407 74.005844 5.052 77.038658 1.777 79.054161 7.731 86.005791 4.126 88.021469 9.305 91.054146 100.0 91.059975 1.496 92.06189 0.486 93.069786 0.424 95.04908 3.541 103.032944 0.578 103.054161 14.936 104.04937 2.517 104.062004 2.297 105.044312 0.704 105.069824 21.055 106.065094 3.211 115.044922 0.51 115.054176 11.765 116.049545 0.485 117.057312 16.087 117.069817 24.028 118.05555 0.677 118.065056 26.947001 118.072708 0.422 119.07283 1.207 119.085548 1.782 120.080894 1.438 123.02623 79.011002 123.034477 1.241 127.032623 0.579 127.054222 1.004 128.049774 2.842 128.062012 18.67 129.069855 19.43 130.06514 12.473 130.076385 0.603 131.072922 8.33 132.069717 0.429 132.080811 7.995 135.026306 6.609 144.080826 8.07 145.064621 3.657 145.07637 2.432 145.088486 0.6 146.060318 2.189 146.096436 6.873 148.021606 2.634 150.037292 8.526 153.959229 0.484 155.060608 1.622 173.52832 0.426 178.068634 70.856003 188.053207 1.454 205.079697 14.164 205.102127 0.423 END IONS BEGIN IONS TITLE=CCMSLIB00010149296 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=MCE-DRUG NAME=levamisole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc([C@H]2CN3CCSC3=N2)cc1 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=3 SPECTRUMID=CCMSLIB00010149296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149296 SCANS=19572 51.268154 0.222 51.271133 0.2 88.021423 0.678 129.070068 0.335 145.076111 0.376 146.096603 0.643 154.993271 0.448 163.959091 0.229 178.068741 4.631 188.052521 0.167 205.02095 0.219 205.034286 0.67 205.043274 0.384 205.079727 100.0 205.115784 0.732 205.124863 0.762 205.137589 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010149297 PEPMASS=411.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PIPERACETAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149297 SCANS=19573 41.038654 2.824 42.033897 5.756 42.538628 0.281 43.017933 0.674 43.054306 0.263 44.049519 8.834 53.038616 3.98 55.041721 0.21 55.054268 2.869 56.049515 0.403 57.033512 0.401 58.065121 0.825 65.038582 0.595 66.046417 0.508 67.041641 0.223 67.054214 1.178 68.049461 0.719 69.069809 1.227 70.065086 17.068001 77.038551 1.292 79.054199 8.718 80.049469 0.517 81.057289 0.422 81.069847 11.207 82.065048 0.96 83.072945 0.44 91.054283 0.226 93.069824 0.443 94.06514 0.677 95.049141 1.445 95.072952 0.512 95.085571 0.431 96.080727 5.762 97.010704 0.21 97.064705 1.737 98.01506 0.359 98.09639 1.062 108.080795 0.423 109.088654 0.566 110.096291 0.972 112.112045 3.591 122.096542 0.231 124.112068 3.428 126.046478 0.25 126.091141 1.328 128.106934 14.729 139.054306 0.257 142.122665 69.862999 142.129257 0.654 149.038589 0.168 149.704453 0.246 149.707581 0.293 149.712479 0.331 149.715302 0.944 149.717804 0.578 149.720078 0.207 149.723373 0.306 150.046448 1.421 151.054291 0.361 152.062073 0.95 154.122635 0.698 163.054184 0.387 167.073151 0.31 169.010956 0.263 169.064941 0.472 170.060089 0.248 170.137558 0.438 170.142944 0.222 170.147369 0.696 170.154083 100.0 170.162735 0.71 173.51683 0.429 173.519699 0.522 173.521713 0.339 173.524521 0.73 176.062256 0.42 177.05751 0.253 178.065338 1.465 179.073105 2.652 180.080963 1.421 210.037231 0.226 211.045166 0.625 211.063141 0.307 212.053375 0.834 222.09166 4.815 225.061615 0.7 227.040115 0.219 236.052856 0.543 239.076828 0.905 240.04863 2.236 240.081955 0.455 254.063766 6.005 255.071381 0.543 411.211761 6.577 END IONS BEGIN IONS TITLE=CCMSLIB00010149298 PEPMASS=411.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PIPERACETAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149298 SCANS=19574 44.049374 12.994 58.065006 1.394 69.069595 2.238 70.064903 13.781 79.053955 2.806 81.069626 5.244 82.064781 1.855 96.080544 11.448 97.064568 3.155 98.096291 2.785 108.080833 1.31 110.096115 2.041 112.111961 6.937 124.111992 6.58 126.091141 4.418 128.106888 23.469 142.12265 91.764999 154.122635 2.322 170.137558 1.456 170.154144 100.0 173.51683 1.427 173.519699 1.738 173.525208 2.213 212.053619 2.775 222.092102 8.074 225.061615 2.331 239.076828 3.011 240.04863 7.441 240.081955 1.514 254.06427 7.877 411.211761 21.886999 END IONS BEGIN IONS TITLE=CCMSLIB00010149299 PEPMASS=411.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PIPERACETAZINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149299 SCANS=19575 44.049377 14.612 58.065006 1.568 69.069595 2.517 70.064903 15.497 79.053955 3.155 81.069626 5.897 82.064781 2.086 96.080521 12.874 97.064598 3.095 98.09623 3.131 108.080833 1.473 110.096115 2.296 112.112022 7.8 124.111961 7.399 126.091003 3.96 128.106888 12.543 142.12265 100.0 170.15419 46.556 173.519699 1.955 212.053467 3.12 222.092117 9.079 225.061798 2.621 239.076859 3.386 240.048752 8.367 254.064362 6.318 END IONS BEGIN IONS TITLE=CCMSLIB00010149300 PEPMASS=411.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PIPERACETAZINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149300 SCANS=19576 128.106873 11.635 142.122665 17.528999 170.137558 4.133 170.154144 100.0 173.51683 4.051 411.211761 62.118 END IONS BEGIN IONS TITLE=CCMSLIB00010149301 PEPMASS=411.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=PIPERACETAZINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149301 SCANS=19577 44.049358 5.6 70.064896 3.54 96.080589 5.294 97.064537 3.155 98.096413 1.451 112.111877 4.525 124.112053 2.856 126.091248 4.418 128.106888 23.469 142.12265 91.764999 154.122635 2.322 170.154129 100.0 173.525208 2.213 212.053864 1.824 222.092026 2.012 225.061356 1.665 239.076797 2.057 240.048401 4.025 240.081955 1.514 254.064209 7.877 END IONS BEGIN IONS TITLE=CCMSLIB00010149302 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149302 SCANS=19578 50.015179 3.974 51.007526 2.395 51.022999 4.868 52.030823 11.673 53.038609 2.906 55.017895 1.427 63.022957 2.259 65.038589 19.683001 66.046425 2.103 69.03347 1.473 75.022949 1.771 76.030708 2.155 77.038582 8.064 78.046417 80.25 79.041641 1.952 83.02916 2.894 89.038536 11.528 90.033791 1.575 91.041779 1.225 91.054214 35.745998 92.049484 2.214 93.069962 1.727 95.049126 12.104 96.05526 3.078 100.018219 1.191 102.033836 1.422 103.041641 9.299 104.049385 4.781 105.033531 7.191 105.044754 1.846 105.057365 2.642 106.041328 61.069 110.040024 3.801 114.033852 2.796 116.049446 3.601 117.033401 4.701 117.057343 2.999 118.041405 1.7 118.064987 5.272 119.049126 2.332 120.044441 3.621 121.064743 9.127 123.022926 1.479 124.01815 1.167 124.075836 2.855 129.044724 6.535 130.028671 1.296 130.052521 3.17 131.036606 2.335 131.060287 3.271 132.044846 3.26 133.028442 5.438 133.052231 14.697 133.063477 2.546 134.036224 3.971 134.059998 19.281 140.049469 1.033 141.044785 7.71 144.044647 2.515 145.039764 3.809 146.060013 2.843 146.071976 2.56 148.039398 8.811 148.051987 39.542 148.075745 10.764 149.059799 38.791 149.694687 1.204 149.698273 1.19 149.70195 1.715 149.70575 3.151 149.71019 3.671 149.713394 5.973 149.715561 8.583 149.71843 4.792 149.721512 4.97 149.72551 3.289 149.729309 2.633 152.049423 1.356 153.04483 1.218 157.039383 3.464 158.040268 1.815 158.047577 17.551001 159.031555 2.732 159.055496 14.664 160.039429 3.056 161.047256 24.344999 161.051086 4.756 161.061142 2.217 162.033951 1.454 162.055069 14.843 163.041855 1.959 164.049622 5.457 165.044952 2.054 165.057419 1.448 167.07048 40.512001 168.044449 1.267 169.960464 2.317 170.059998 1.614 172.050812 1.45 173.034698 6.337 173.047302 1.22 173.071503 4.016 173.521469 1.739 173.52356 4.656 173.526703 3.878 173.53125 2.613 174.04245 3.399 174.055099 2.375 175.04184 1.225 175.050659 2.301 176.034653 2.72 176.070877 100.0 177.044876 1.371 177.057724 1.305 178.052689 1.278 179.060608 3.223 182.040085 1.339 185.034821 14.906 185.051208 2.19 186.03006 1.122 186.042664 24.259001 187.950806 1.344 189.045029 2.354 189.966431 5.656 190.052887 1.576 190.061279 3.554 191.060486 4.768 192.068314 5.656 194.060211 1.435 195.055649 1.26 197.051086 2.803 199.950974 2.091 201.066101 46.473999 201.966568 4.262 202.052612 1.666 202.061539 2.845 202.074829 3.203 203.060806 1.481 204.055771 1.837 206.07164 5.575 207.079712 2.733 210.058929 1.252 212.062241 9.042 213.083145 2.583 214.961945 2.973 217.063828 3.317 218.071686 7.923 219.079468 15.665 220.087631 11.213 224.062515 9.016 225.070114 4.069 226.078964 5.554 234.06662 3.896 235.074982 5.623 236.082596 3.396 237.070465 11.926 238.078156 25.18 239.08577 7.675 240.057053 42.187 240.093613 14.371 241.064743 1.41 248.082123 5.804 249.090164 3.012 250.076355 3.38 250.099106 2.971 251.085724 4.203 252.057129 4.937 253.065002 1.481 254.073227 6.696 255.080307 3.608 262.062317 4.279 263.069794 16.004 264.077484 11.982 266.073547 6.42 268.064758 1.999 268.088409 9.915 270.067657 4.144 272.992432 5.003 275.06958 12.102 276.077698 12.254 277.087433 2.195 282.068634 16.283001 282.100983 2.095 283.076141 9.271 283.982849 7.189 284.990692 3.921 292.109375 3.31 294.068207 5.803 295.076508 2.846 295.982178 2.702 296.083527 58.764999 296.991455 3.598 297.99826 23.879 298.972382 2.569 299.006073 8.337 299.977936 2.055 300.014435 8.739 303.987213 2.862 310.099487 3.78 316.996582 3.871 318.004669 22.865999 325.99234 3.661 327.001617 3.979 328.008423 6.098 330.004791 4.581 331.982666 2.507 333.999542 5.61 341.98877 7.645 345.99942 3.844 347.007019 14.737 348.014709 10.487 353.987671 2.754 354.995911 7.917 356.003845 12.656 357.999329 3.664 361.993713 28.837999 362.030701 20.014 363.001923 12.988 372.014923 4.643 373.994415 18.962999 375.001923 22.577999 390.025299 42.855 459.057678 87.888 END IONS BEGIN IONS TITLE=CCMSLIB00010149303 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149303 SCANS=19579 51.007526 2.395 65.038391 3.109 78.046227 4.048 89.038467 5.887 91.0541 16.205999 95.049065 6.452 96.05526 3.078 104.049271 4.781 106.041229 26.796 116.049477 3.601 117.033325 4.701 117.057327 2.999 118.064926 5.272 120.044411 3.621 121.064667 9.127 124.075836 2.855 129.044693 3.138 130.052383 2.922 131.060272 3.271 132.04541 2.45 133.052216 14.697 133.063477 2.546 134.059998 19.281 141.0448 7.71 144.044647 2.515 145.039764 3.809 146.059952 2.843 146.071976 2.56 148.039413 8.811 148.052063 31.084 148.07579 10.764 149.059814 17.033001 157.03833 2.253 158.047668 17.551001 159.055527 14.664 161.047272 24.344999 161.061142 2.217 162.055069 14.843 167.070526 22.405001 169.960464 2.317 173.034607 6.337 173.071503 4.016 173.527771 3.878 173.53125 2.613 174.042297 3.399 175.050797 2.301 176.070938 100.0 185.03511 5.715 186.04274 24.259001 189.966431 5.656 190.061279 3.554 199.95105 2.091 201.066254 22.586 201.966675 4.262 202.061859 2.845 202.074829 3.203 206.07193 3.264 207.079712 2.733 213.083145 2.583 214.961945 2.973 218.072113 2.903 219.079666 13.892 220.087769 11.213 224.063629 3.618 225.070389 4.069 226.078964 5.554 234.06662 3.896 235.074982 5.623 236.082596 3.396 237.070465 11.926 238.078262 25.18 239.085754 7.675 240.057114 25.825001 240.093597 14.371 248.082123 5.804 249.090164 3.012 250.076355 3.38 250.099106 2.971 251.085739 4.203 252.057312 4.937 254.073227 6.696 255.080307 3.608 262.062317 4.279 263.069794 16.004 264.077484 11.982 266.07373 6.42 268.088379 9.915 272.992432 5.003 275.069641 7.511 276.078369 7.888 277.087433 2.195 282.068634 16.283001 282.100983 2.095 283.076141 9.271 283.982849 7.189 284.990692 3.921 292.109375 3.31 294.068726 3.159 295.076996 2.846 296.083954 42.508999 296.991455 3.598 297.998535 23.879 298.972382 2.569 299.006256 8.337 299.977936 2.055 300.014526 8.739 303.987213 2.862 310.099487 3.78 316.996582 3.871 318.00473 22.865999 325.992126 3.661 327.001617 3.979 328.008392 6.098 330.005157 4.581 331.982666 2.507 333.999542 5.61 341.98877 7.645 345.99942 3.844 347.007019 14.737 348.014709 10.487 353.987671 2.754 354.995911 7.917 356.003845 12.656 357.999329 3.664 361.993713 28.837999 362.030701 20.014 363.001923 12.988 372.014923 4.643 373.994873 18.962999 375.002075 22.577999 390.025665 41.157001 459.057678 87.888 END IONS BEGIN IONS TITLE=CCMSLIB00010149304 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149304 SCANS=19580 65.038391 10.003 78.046227 13.022 89.038467 18.938 91.0541 52.137001 95.049065 20.756001 96.05526 9.903 104.049271 15.381 106.041229 86.205002 116.049477 11.584 117.033325 15.123 117.057327 9.647 118.064926 16.961 120.044334 11.647 121.064667 29.363001 129.044693 10.096 130.052383 9.399 131.060272 10.523 132.04541 7.882 133.052216 47.282001 133.063477 8.19 134.059967 62.028999 141.0448 24.804001 145.039764 12.253 146.06041 8.636 146.071976 8.234 148.039398 24.576 148.052002 100.0 148.075562 11.497 149.059799 54.796001 157.03833 7.247 158.047668 56.462002 159.05545 47.174999 161.047241 78.319 161.061142 7.132 167.070526 72.077003 169.960464 7.455 173.034607 20.386 173.071365 10.757 173.527908 11.909 174.042297 10.934 175.050797 7.403 176.071243 33.589001 185.03511 18.385 186.042679 78.043999 189.966599 18.197001 190.061279 11.434 199.95105 6.727 201.066391 31.924999 201.966675 13.711 202.061859 9.154 206.07193 10.501 207.079712 8.791 213.083145 8.309 214.961807 8.205 218.072113 9.338 219.079666 44.692001 220.087769 36.073002 224.063629 11.638 225.070389 13.091 226.078964 17.868 234.06662 12.532 235.074982 18.09 236.082596 10.925 237.070465 38.365002 238.078232 81.003998 239.085754 24.691 240.057175 83.080002 240.093597 46.231998 248.082123 18.672001 249.090164 9.689 250.076355 10.874 250.099106 9.559 251.085739 13.521 252.057312 15.882 254.073227 21.541 255.080536 11.608 262.062317 13.767 263.069794 51.486 264.077484 38.548 266.073425 20.652 268.088501 31.896999 272.992432 16.094 275.069641 24.162001 276.078369 25.375999 277.087433 7.061 282.068787 52.383999 282.100983 6.741 283.076263 20.781 283.982849 23.127001 284.990692 12.614 294.068726 10.162 295.076996 9.156 296.084259 83.367996 296.991455 11.573 297.998657 76.820999 298.972382 8.263 299.006653 19.084 299.977936 6.611 300.014526 28.114 303.987213 9.208 310.100006 6.989 316.996582 12.452 318.004913 73.563004 325.992126 11.777 328.008392 19.617001 330.005157 14.737 331.982666 8.066 333.999939 18.047001 341.988708 23.266001 345.999268 12.367 353.987671 8.858 354.995056 8.113 356.003906 35.490002 357.999176 7.707 361.994507 92.772003 373.995056 61.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010149305 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149305 SCANS=19581 120.044487 3.27 124.075836 2.855 134.060104 7.085 144.044647 2.515 146.059525 2.843 148.039566 8.811 148.052231 12.134 148.075867 10.764 149.05986 5.264 159.05571 6.163 161.047424 20.739 162.055313 14.843 167.070526 11.686 173.071625 4.016 173.527649 3.878 173.53125 2.613 176.071075 100.0 186.042862 10.213 189.966217 4.769 201.066391 22.586 202.074829 3.203 214.962051 2.973 238.078445 3.376 240.056732 4.623 255.080063 3.181 266.074463 2.652 268.088135 4.194 282.06842 11.755 283.07605 9.271 292.109375 3.31 296.083984 42.508999 297.997986 5.061 299.005981 8.337 310.099182 3.78 318.003632 3.575 327.001617 3.979 333.999023 4.213 341.988831 7.645 345.999634 2.529 347.007019 14.737 348.014709 10.487 354.996185 7.917 356.003815 12.656 357.99942 3.664 361.991608 10.587 362.031036 20.014 363.001923 12.988 372.014923 4.643 373.994629 15.733 375.002289 22.577999 390.025818 41.157001 459.057983 29.070999 END IONS BEGIN IONS TITLE=CCMSLIB00010149306 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149306 SCANS=19582 51.007526 2.725 148.038956 2.827 161.046631 4.397 162.054321 5.416 176.070374 33.412998 201.064896 3.646 296.08316 12.6 362.029449 5.972 363.001892 2.703 375.001282 7.523 390.02533 21.368 459.057587 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149307 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149307 SCANS=19583 65.038391 10.003 78.046227 13.022 89.038467 18.938 91.0541 52.137001 95.049065 20.756001 96.05526 9.903 104.049271 15.381 106.041229 86.205002 116.049477 11.584 117.033325 15.123 117.057327 9.647 118.064926 16.961 120.044334 11.647 121.064667 29.363001 129.044693 10.096 130.052383 9.399 131.060272 10.523 132.04541 7.882 133.052216 47.282001 133.063477 8.19 134.059967 62.028999 141.0448 24.804001 145.039764 12.253 146.06041 8.636 146.071976 8.234 148.039398 24.576 148.052002 100.0 148.075562 11.497 149.059799 54.796001 157.03833 7.247 158.047668 56.462002 159.05545 47.174999 161.047241 78.319 161.061142 7.132 167.070526 72.077003 169.960464 7.455 173.034607 20.386 173.071365 10.757 173.527908 11.909 174.042297 10.934 175.050797 7.403 176.071243 33.589001 185.03511 18.385 186.042679 78.043999 189.966599 18.197001 190.061279 11.434 199.95105 6.727 201.066391 31.924999 201.966675 13.711 202.061859 9.154 206.07193 10.501 207.079712 8.791 213.083145 8.309 214.961807 8.205 218.072113 9.338 219.079666 44.692001 220.087769 36.073002 224.063629 11.638 225.070389 13.091 226.078964 17.868 234.06662 12.532 235.074982 18.09 236.082596 10.925 237.070465 38.365002 238.078232 81.003998 239.085754 24.691 240.057175 83.080002 240.093597 46.231998 248.082123 18.672001 249.090164 9.689 250.076355 10.874 250.099106 9.559 251.085739 13.521 252.057312 15.882 254.073227 21.541 255.080536 11.608 262.062317 13.767 263.069794 51.486 264.077484 38.548 266.073425 20.652 268.088501 31.896999 272.992432 16.094 275.069641 24.162001 276.078369 25.375999 277.087433 7.061 282.068787 52.383999 282.100983 6.741 283.076263 20.781 283.982849 23.127001 284.990692 12.614 294.068726 10.162 295.076996 9.156 296.084259 83.367996 296.991455 11.573 297.998657 76.820999 298.972382 8.263 299.006653 19.084 299.977936 6.611 300.014526 28.114 303.987213 9.208 310.100006 6.989 316.996582 12.452 318.004913 73.563004 325.992126 11.777 328.008392 19.617001 330.005157 14.737 331.982666 8.066 333.999939 18.047001 341.988708 23.266001 345.999268 12.367 353.987671 8.858 354.995056 8.113 356.003906 35.490002 357.999176 7.707 361.994507 92.772003 373.995056 61.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010149308 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149308 SCANS=19584 120.044487 3.27 124.075836 2.855 134.060104 7.085 144.044647 2.515 146.059525 2.843 148.039566 8.811 148.052231 12.134 148.075867 10.764 149.05986 5.264 159.05571 6.163 161.047424 20.739 162.055313 14.843 167.070526 11.686 173.071625 4.016 173.53125 2.613 176.071075 100.0 186.042862 10.213 189.966217 4.769 201.066391 22.586 202.074829 3.203 214.962051 2.973 238.078445 3.376 240.056732 4.623 255.080063 3.181 266.074463 2.652 268.088135 4.194 282.06842 11.755 283.07605 9.271 292.109375 3.31 296.083984 42.508999 297.997986 5.061 299.005981 8.337 310.099182 3.78 318.003632 3.575 327.001617 3.979 333.999023 4.213 341.988831 7.645 345.999634 2.529 347.007019 14.737 348.014709 10.487 354.996185 7.917 356.003815 12.656 357.99942 3.664 361.991608 10.587 362.031036 20.014 363.001923 12.988 372.014923 4.643 373.994629 15.733 375.002289 22.577999 390.025818 41.157001 459.057983 29.070999 END IONS BEGIN IONS TITLE=CCMSLIB00010149309 PEPMASS=459.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ZD-4190 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149309 SCANS=19585 51.007526 2.725 148.038956 2.827 161.046631 4.397 162.054321 5.416 176.070297 33.412998 201.064896 3.646 296.08316 12.6 362.029449 5.972 363.001892 2.703 375.001282 7.523 390.024872 21.368 459.057281 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149310 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=MCE-DRUG NAME=Carbendazim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccccc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010149310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149310 SCANS=19586 40.012974 0.261 42.033924 0.055 44.013176 0.048 48.017773 0.069 50.015175 0.325 51.022987 3.097 52.018242 0.205 53.002262 0.039 53.038631 0.577 54.033913 0.03 55.017895 0.17 62.015129 0.136 63.022949 3.283 64.018196 2.842 65.038574 22.226999 65.041275 0.105 68.049522 0.038 69.008499 0.031 78.033829 3.902 78.036217 0.053 79.02121 0.072 79.054298 0.032 80.049461 0.48 81.033501 2.403 90.033836 12.006 90.036598 0.15 91.041656 0.183 92.049461 11.057 92.052269 0.121 92.055603 0.091 92.059525 0.066 93.057327 0.048 95.049149 0.03 96.044395 0.918 104.036987 0.075 105.039932 0.034 105.044739 20.681999 105.048317 0.193 105.051949 0.087 106.02877 0.377 106.052528 0.242 107.060379 0.255 108.044426 0.245 110.060097 0.109 114.091385 0.379 117.044754 0.624 118.052605 0.592 119.036667 0.048 123.055328 0.063 131.047882 0.118 131.06044 0.037 132.032257 0.112 132.044724 0.03 132.050049 0.157 132.055664 26.214001 132.057953 0.321 132.061279 0.223 132.063934 0.393 132.078918 0.156 133.039703 0.267 133.063553 1.657 133.076233 0.039 135.055359 4.747 135.057846 0.037 135.061386 0.033 144.05574 0.033 148.087112 0.062 149.715027 0.095 149.71814 0.045 159.042953 0.172 160.010117 0.162 160.016556 0.031 160.019043 0.517 160.026382 0.412 160.031433 0.032 160.035538 0.113 160.03833 0.085 160.040497 0.261 160.04277 0.633 160.050644 100.0 160.058441 0.858 160.060684 0.276 160.063019 0.183 160.067566 0.05 160.069641 0.036 160.0755 0.462 160.081985 0.566 160.091232 0.221 160.100098 0.155 173.524918 0.038 192.077042 31.275 192.109085 0.189 192.117783 0.169 192.130493 0.09 END IONS BEGIN IONS TITLE=CCMSLIB00010149311 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=MCE-DRUG NAME=Carbendazim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccccc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010149311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149311 SCANS=19587 40.011459 0.194 40.013565 0.201 48.017773 0.081 65.038406 2.102 79.02121 0.085 80.049362 0.161 81.033356 0.157 90.033699 1.705 92.049309 5.841 92.055603 0.107 92.059525 0.078 105.044617 6.701 105.051949 0.103 106.028793 0.07 106.052513 0.285 107.060295 0.3 108.044464 0.069 114.091393 0.387 117.04464 0.274 118.052628 0.225 132.032257 0.131 132.055649 22.299999 132.063782 0.463 132.078918 0.183 133.039642 0.259 133.063568 1.951 135.055328 3.928 148.087112 0.073 159.043045 0.182 160.010117 0.191 160.019043 0.609 160.026276 0.485 160.050674 100.0 160.075409 0.544 160.08194 0.666 160.091232 0.26 160.100098 0.182 192.077042 36.826 192.109085 0.222 192.117783 0.199 192.130493 0.106 END IONS BEGIN IONS TITLE=CCMSLIB00010149312 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=MCE-DRUG NAME=Carbendazim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccccc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010149312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149312 SCANS=19588 40.011383 0.154 40.013447 0.251 65.038406 3.683 80.049362 0.282 81.033356 0.275 90.033699 2.987 92.049309 10.236 92.055603 0.188 92.059525 0.137 105.044609 11.743 105.051949 0.18 106.028793 0.123 106.052513 0.5 107.060295 0.526 108.044464 0.121 114.091042 0.163 117.04464 0.481 118.052628 0.394 132.032257 0.23 132.055649 39.077999 132.063782 0.811 132.078918 0.321 133.039642 0.454 133.063492 3.419 135.055328 6.883 159.043045 0.32 160.019119 0.635 160.05069 100.0 160.082108 0.617 160.091187 0.287 160.100113 0.171 END IONS BEGIN IONS TITLE=CCMSLIB00010149313 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=MCE-DRUG NAME=Carbendazim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccccc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010149313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149313 SCANS=19589 40.011471 0.194 40.013611 0.201 79.021179 0.085 105.045013 0.071 114.091454 0.387 132.055908 0.474 133.063721 0.152 135.055161 0.104 148.087112 0.073 159.043045 0.115 160.010086 0.191 160.018997 0.609 160.026276 0.485 160.050674 100.0 160.075409 0.544 160.081924 0.666 160.091248 0.26 160.100082 0.182 192.077148 7.962 END IONS BEGIN IONS TITLE=CCMSLIB00010149314 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=MCE-DRUG NAME=Carbendazim [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccccc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010149314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149314 SCANS=19590 40.011486 0.228 40.013618 0.185 48.017773 0.108 79.02124 0.103 114.091408 0.491 132.056061 0.109 133.064926 0.115 160.010147 0.213 160.050644 100.0 160.081833 0.699 160.091263 0.227 160.100098 0.163 192.077011 48.944 192.109085 0.295 192.117783 0.265 192.130493 0.14 END IONS BEGIN IONS TITLE=CCMSLIB00010149315 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149315 SCANS=19591 41.026093 0.16 41.038681 0.533 41.802692 0.53 41.804974 0.402 42.03392 4.506 43.029175 2.045 43.04174 0.19 44.013134 0.149 44.049553 0.195 52.018238 2.027 53.002247 2.764 53.026066 0.191 53.03867 1.197 54.033882 0.676 55.017891 0.499 55.041714 0.196 55.054276 14.586 56.04953 0.862 57.044765 0.39 59.060406 1.171 65.038605 0.344 66.033836 3.586 67.041664 1.428 67.05423 0.5 68.049484 9.355 69.044731 0.204 70.028748 1.17 70.065147 0.324 79.054253 0.183 80.013092 4.543 80.049568 0.717 81.021027 0.21 81.044754 0.517 81.057335 0.664 82.02877 0.43 82.052574 0.38 82.065155 0.974 83.060387 0.857 84.044418 0.344 84.080856 0.561 87.09169 0.897 92.04953 0.188 93.044777 0.574 93.05732 0.433 94.02874 1.015 94.065277 0.343 95.036598 0.119 95.060455 0.145 96.044426 2.309 96.08075 0.794 97.039673 2.192 99.091652 0.783 106.065193 0.261 107.060349 0.273 108.055786 0.645 109.039719 0.448 109.063522 0.229 110.060051 0.148 110.07132 1.894 111.055336 19.67 111.059814 0.157 112.112068 0.116 120.044495 0.152 120.080902 0.292 121.039955 0.258 121.052261 0.956 123.055214 0.153 126.066216 0.364 134.060089 0.416 135.05542 1.248 136.05069 1.651 136.063034 0.121 138.041382 0.38 138.046875 0.49 138.051163 0.102 138.059937 0.795 138.066269 100.0 138.068832 1.829 138.071762 1.113 138.074463 0.362 138.076691 0.348 138.079483 0.132 141.138657 10.955 148.07605 0.259 149.083939 0.393 149.71347 0.191 149.716187 0.476 150.066559 0.246 153.138733 0.884 161.070938 0.297 163.086823 1.332 164.082077 12.138 164.094513 0.165 164.118439 0.282 173.52121 0.361 173.523438 0.417 173.526474 0.225 173.529114 0.285 177.090103 0.794 185.128738 4.538 190.097687 0.448 192.072067 0.397 192.081833 0.281 192.102951 0.282 192.113419 62.573002 192.154175 0.414 251.093185 0.393 376.235168 26.611 END IONS BEGIN IONS TITLE=CCMSLIB00010149316 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149316 SCANS=19592 41.802692 0.708 41.804974 0.537 42.033886 1.743 43.02924 0.475 53.03878 0.392 55.054241 12.944 56.04953 0.453 67.054199 0.668 68.049469 1.732 70.065125 0.432 80.013092 0.962 80.049667 0.472 81.057327 0.888 82.065163 1.301 84.080872 0.75 87.091698 0.93 93.057274 0.414 94.028671 0.391 94.065331 0.458 96.044449 1.155 96.080734 1.061 97.039619 2.545 99.091644 0.894 107.060257 0.333 108.055962 0.549 109.039825 0.508 110.071304 1.273 111.055367 16.721001 120.08094 0.39 121.040115 0.344 121.052254 1.277 126.066223 0.486 134.060089 0.556 135.055435 1.668 136.05072 2.205 138.041382 0.508 138.046875 0.654 138.066269 100.0 138.076691 0.465 141.138672 3.314 148.07605 0.347 149.08403 0.525 150.066772 0.329 153.13884 0.595 161.070938 0.397 163.086853 1.779 164.082077 16.216 164.118439 0.377 173.52121 0.482 173.52388 0.444 173.529114 0.38 177.090134 1.06 185.12886 6.062 190.097656 0.599 192.072067 0.53 192.081833 0.375 192.11348 83.593002 192.154175 0.553 251.093185 0.524 376.235168 35.549999 END IONS BEGIN IONS TITLE=CCMSLIB00010149317 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149317 SCANS=19593 138.066116 100.0 138.076599 1.522 141.138611 3.605 173.528824 1.218 185.128693 4.359 192.113434 92.546997 251.093185 1.717 376.235565 1.048 END IONS BEGIN IONS TITLE=CCMSLIB00010149318 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149318 SCANS=19594 42.033886 1.743 43.02924 0.475 53.03878 0.392 55.054241 12.944 56.04953 0.453 67.054199 0.668 68.049469 1.732 70.065125 0.432 80.013092 0.962 80.049667 0.472 81.057327 0.888 82.065163 1.301 84.080872 0.75 87.091698 0.93 93.057274 0.414 94.028671 0.391 94.065331 0.458 96.044449 1.155 96.080734 1.061 97.039619 2.545 99.091644 0.894 107.060257 0.333 108.055962 0.549 109.039825 0.508 110.071304 1.273 111.055367 16.721001 120.08094 0.39 121.040115 0.344 121.052254 1.277 126.066223 0.486 134.060089 0.556 135.055435 1.668 136.05072 2.205 138.041382 0.508 138.046875 0.654 138.066315 100.0 138.076797 0.422 141.138718 3.314 148.07605 0.347 149.08403 0.525 150.066772 0.329 161.070938 0.397 163.086853 1.779 164.082077 16.216 164.118439 0.377 173.521545 0.457 173.529694 0.325 177.090134 1.06 190.097656 0.599 192.113525 16.688 END IONS BEGIN IONS TITLE=CCMSLIB00010149319 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149319 SCANS=19595 41.802692 1.07 41.804974 0.812 138.066437 20.632 141.138687 0.743 153.13887 0.612 173.520889 0.729 185.128967 9.165 192.072067 0.78 192.081909 0.503 192.113571 100.0 192.154312 0.591 376.235168 53.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010149320 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149320 SCANS=19596 138.066238 32.945 141.138611 1.292 153.138824 0.711 173.52388 0.531 173.528885 0.455 185.128784 6.837 192.072052 0.634 192.081772 0.449 192.113419 100.0 192.154068 0.662 376.235168 10.832 END IONS BEGIN IONS TITLE=CCMSLIB00010149321 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149321 SCANS=19597 42.033928 1.743 43.02924 0.475 53.03878 0.392 55.054306 12.944 56.04953 0.453 67.054199 0.668 68.04953 1.732 70.065125 0.432 80.013092 0.962 80.049667 0.472 81.057327 0.888 82.065178 1.301 84.080872 0.75 87.091698 0.93 93.057274 0.414 94.028671 0.391 94.065331 0.458 96.044449 1.155 96.080841 1.061 97.039726 2.545 99.091751 0.894 107.060257 0.333 108.055962 0.549 109.039825 0.508 110.071396 1.273 111.055435 16.721001 120.08094 0.39 121.040115 0.344 121.052361 1.277 126.066223 0.486 134.060089 0.556 135.055481 1.668 136.050812 2.205 138.041382 0.508 138.046875 0.654 138.066376 100.0 141.138824 3.314 148.07605 0.347 149.08403 0.525 150.066772 0.329 161.070938 0.397 163.087036 1.779 164.082153 16.216 164.118439 0.377 173.521545 0.457 177.090134 1.06 190.097656 0.599 192.113586 16.688 END IONS BEGIN IONS TITLE=CCMSLIB00010149322 PEPMASS=376.234 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=MCE-DRUG NAME=LML-134 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149322 SCANS=19598 138.066269 32.945 141.138718 1.292 153.138824 0.711 173.52388 0.531 185.128738 6.837 192.072052 0.634 192.081772 0.449 192.113403 100.0 192.154068 0.662 376.234802 10.832 END IONS BEGIN IONS TITLE=CCMSLIB00010149323 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149323 SCANS=19599 51.355667 0.808 51.358715 0.735 53.03862 0.473 55.054302 0.289 65.038567 0.791 67.041649 0.644 67.054214 1.459 68.049408 0.747 77.038559 0.719 79.029045 0.929 79.04171 0.322 79.054207 5.706 80.036873 0.31 80.049469 3.675 81.044716 0.834 81.057205 0.548 82.065094 2.035 84.080772 6.617 92.036888 0.998 92.049492 0.873 93.044708 2.717 94.065056 0.619 95.049103 2.303 95.060349 0.425 96.044357 0.633 96.055656 0.413 104.036865 0.719 105.044762 1.535 106.03997 9.721 106.052505 0.585 107.060417 1.033 108.055779 0.804 108.068169 1.851 109.076012 0.513 115.054245 0.281 118.040001 2.109 118.065163 0.359 119.047874 0.706 119.060394 0.665 120.05558 0.947 122.071419 0.506 123.079079 2.169 124.050529 0.915 130.065094 0.407 132.055664 1.545 133.050919 1.191 134.071289 3.756 134.083878 0.407 136.050568 0.37 143.060486 0.327 144.055603 0.551 145.050934 1.038 145.063385 0.353 145.076096 0.419 146.071365 0.929 147.066422 1.465 147.092255 0.489 148.074387 0.893 149.082138 1.106 149.684235 0.284 149.691849 0.298 149.69931 0.378 149.703079 0.562 149.707245 0.792 149.711914 1.254 149.713409 1.012 149.715988 1.883 149.718964 1.491 149.722656 1.044 149.726913 0.863 149.730331 0.508 149.734482 0.346 149.738037 0.279 150.07756 0.366 152.081909 0.58 155.060486 0.291 156.043091 0.321 157.050919 0.988 157.063568 0.523 157.076157 0.686 158.058716 0.54 158.07132 0.807 159.066544 0.405 159.0914 0.459 162.078537 0.691 168.068298 0.344 169.076202 1.325 170.071442 4.38 171.066605 2.28 171.079559 0.578 172.07457 0.726 172.08725 0.842 173.514572 0.472 173.518646 0.87 173.521805 0.701 173.524429 1.179 173.527039 0.874 173.53125 0.882 174.102737 2.168 175.098007 8.919 183.066696 0.598 184.087006 0.935 185.082306 0.594 187.098206 0.752 195.066742 0.573 196.074554 0.831 197.067352 0.473 197.069824 0.994 197.082458 4.442 198.065216 1.401 198.090164 12.861 199.097992 3.608 207.091873 0.624 211.099304 0.62 212.093399 2.43 214.109055 1.103 215.129242 1.997 216.101074 1.694 216.124664 11.904 224.081131 1.378 239.104187 24.275999 239.125214 0.481 241.11879 0.637 255.123123 0.29 255.134369 0.919 256.131042 2.154 266.141754 0.586 268.130737 2.036 320.161407 1.019 322.088531 0.661 322.155212 0.521 322.177643 100.0 322.19986 0.44 323.180756 0.384 350.172791 15.804 462.216858 39.039001 END IONS BEGIN IONS TITLE=CCMSLIB00010149324 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149324 SCANS=19600 51.355667 0.808 51.358715 0.735 67.05423 1.459 68.049339 0.747 77.038513 0.703 79.054192 5.706 80.0495 1.632 81.044777 0.466 81.057091 0.474 82.065056 2.035 84.080765 6.617 92.049553 0.873 93.044662 1.718 94.065063 0.619 95.049042 1.685 105.044876 0.878 106.03997 3.995 107.060501 0.842 108.055878 0.804 108.068138 1.362 118.040115 1.329 120.055412 0.947 122.071663 0.506 123.079048 2.169 133.050919 1.191 134.071259 3.756 145.05098 1.038 146.071472 0.471 147.066238 1.465 147.092255 0.489 148.074448 0.893 149.081955 1.023 157.076202 0.686 159.0914 0.459 162.078537 0.691 169.076294 1.026 170.071381 1.501 171.065811 0.55 171.080093 0.578 172.087433 0.842 173.514572 0.472 173.518646 0.87 173.525146 1.109 173.528305 0.874 173.53125 0.882 174.102753 2.168 175.097992 8.919 184.086761 0.935 185.08226 0.594 187.098541 0.752 196.074493 0.831 197.067352 0.473 197.083084 0.842 198.065659 1.401 198.090103 10.707 199.097946 3.608 207.091873 0.624 211.099304 0.62 212.093399 2.43 214.109116 1.103 215.128983 1.997 216.102036 0.811 216.124619 11.904 224.081177 1.378 239.104095 24.275999 239.125214 0.481 241.11879 0.637 255.13353 0.919 256.131165 2.154 266.141754 0.586 268.130798 2.036 320.161133 1.019 322.088531 0.661 322.177704 100.0 350.172882 15.804 462.216858 39.039001 END IONS BEGIN IONS TITLE=CCMSLIB00010149326 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149326 SCANS=19602 67.05423 1.459 68.049339 0.747 77.038513 0.703 79.054192 5.706 80.0495 1.632 81.044777 0.466 81.057091 0.474 82.065056 2.035 84.080765 6.617 92.049553 0.873 93.044662 1.718 94.065063 0.619 95.049042 1.685 105.044876 0.878 106.03997 3.995 107.060501 0.842 108.055878 0.804 108.068138 1.362 118.040115 1.329 120.055412 0.947 122.071663 0.506 123.079048 2.169 133.050919 1.191 134.071259 3.756 145.05098 1.038 146.071472 0.471 147.066238 1.465 147.092255 0.489 148.074448 0.893 149.081955 1.023 157.076202 0.686 159.0914 0.459 162.078537 0.691 169.076294 1.026 170.071381 1.501 171.065811 0.55 171.080093 0.578 172.087433 0.842 173.514572 0.472 173.518967 0.844 173.532318 0.634 174.102753 2.168 175.097992 8.919 184.086761 0.935 185.08226 0.594 187.098541 0.752 196.074493 0.831 197.067352 0.473 197.083084 0.842 198.065659 1.401 198.090103 10.707 199.097946 3.608 207.091873 0.624 211.099304 0.62 212.093399 2.43 214.109116 1.103 215.128983 1.997 216.102036 0.811 216.124619 11.904 224.081177 1.378 239.104095 24.275999 239.125214 0.481 241.11879 0.637 255.13353 0.919 256.131165 2.154 266.141754 0.586 268.130798 2.036 320.161133 1.019 322.088531 0.661 322.177399 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149327 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149327 SCANS=19603 51.355667 1.65 51.358715 1.5 173.525146 2.263 322.177948 100.0 350.172821 32.266998 462.216827 79.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010149328 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149328 SCANS=19604 173.518326 1.266 173.528305 1.272 322.178009 100.0 350.172943 15.656 462.216888 19.823999 END IONS BEGIN IONS TITLE=CCMSLIB00010149329 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149329 SCANS=19605 67.05423 1.459 68.049339 0.747 77.038513 0.703 79.054192 5.706 80.0495 1.632 81.044777 0.466 81.057091 0.474 82.065056 2.035 84.080765 6.617 92.049553 0.873 93.044662 1.718 94.065063 0.619 95.049042 1.685 105.044876 0.878 106.03997 3.995 107.060501 0.842 108.055878 0.804 108.068138 1.362 118.040115 1.329 120.055412 0.947 122.071663 0.506 123.079048 2.169 133.050919 1.191 134.071259 3.756 145.05098 1.038 146.071472 0.471 147.066238 1.465 147.092255 0.489 148.074448 0.893 149.081955 1.023 157.076202 0.686 159.0914 0.459 162.078537 0.691 169.076294 1.026 170.071381 1.501 171.065811 0.55 171.080093 0.578 172.087433 0.842 173.514572 0.472 173.532318 0.634 174.102753 2.168 175.098007 8.919 184.086761 0.935 185.08226 0.594 187.098541 0.752 196.074493 0.831 197.067352 0.473 197.083084 0.842 198.065659 1.401 198.090118 10.707 199.097946 3.608 207.091873 0.624 211.099304 0.62 212.093399 2.43 214.109116 1.103 215.128983 1.997 216.102036 0.811 216.124664 11.904 224.081177 1.378 239.104141 24.275999 239.125214 0.481 241.11879 0.637 255.13353 0.919 256.131165 2.154 266.141754 0.586 268.130798 2.036 320.161133 1.019 322.088531 0.661 322.177399 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149330 PEPMASS=462.216 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=MCE-DRUG NAME=BMS-754807 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 INCHIAUX=LQVXSNNAFNGRAH-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149330 SCANS=19606 173.528305 1.272 322.177917 100.0 350.172913 15.656 462.216797 19.823999 END IONS BEGIN IONS TITLE=CCMSLIB00010149331 PEPMASS=470.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8835 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149331 SCANS=19607 44.247707 1.412 44.250053 1.659 45.033455 5.06 52.24955 1.632 52.252697 2.098 55.017822 8.004 56.049458 9.687 70.065025 5.266 73.028259 5.571 82.065018 19.266001 84.080643 3.712 96.080704 4.147 109.075867 2.906 120.080627 2.731 149.710815 0.706 149.71347 3.229 149.716003 5.84 149.718979 2.513 149.720963 0.922 160.050522 2.785 162.040955 2.737 173.521774 2.577 173.524338 2.898 173.527206 2.623 192.076569 3.365 204.062973 8.239 219.057343 1.802 230.078735 5.872 232.094391 11.742 242.078735 2.634 244.094391 10.07 256.093445 1.711 258.109924 41.713001 270.110107 38.450001 270.144104 1.629 272.125854 4.757 279.094177 4.893 284.12616 2.444 285.121033 5.059 286.141602 3.258 287.136597 11.135 298.141449 12.456 313.152405 25.179001 315.168091 20.899 315.178558 0.681 341.183655 16.559999 353.182434 1.868 367.199768 2.505 368.191833 1.369 370.210236 5.71 381.215057 4.046 396.2258 27.379999 398.242157 90.113998 410.243164 3.839 424.222717 5.274 440.252777 18.188 452.252441 22.950001 470.262543 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149332 PEPMASS=470.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8835 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149332 SCANS=19608 44.247707 1.412 44.250053 1.659 45.033455 5.06 52.24955 1.632 52.252697 2.098 55.017761 7.171 56.049435 9.687 70.064995 5.266 73.028259 5.571 82.064972 19.266001 84.080643 3.712 96.080673 4.147 109.075867 2.906 120.080627 2.731 160.050522 2.785 162.040848 2.737 173.521454 2.577 173.527542 2.623 192.076569 3.365 204.062943 8.239 219.057343 1.802 230.078735 5.872 232.09436 11.742 242.078674 2.634 244.094315 10.07 256.093018 1.711 258.109863 41.713001 270.110046 38.450001 270.144104 1.629 272.125854 4.757 279.094177 4.893 284.12616 2.444 285.121033 5.059 286.141602 3.258 287.136505 11.135 298.141449 12.456 313.152435 25.179001 315.168213 20.899 341.183746 16.559999 353.182434 1.868 367.199768 2.505 368.191833 1.369 370.210327 5.71 381.215057 4.046 396.226349 15.095 398.24231 90.113998 410.243164 3.839 424.222717 5.274 440.253021 18.188 452.252563 22.950001 470.262543 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149333 PEPMASS=470.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8835 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149333 SCANS=19609 45.033455 12.132 55.017784 17.191999 56.049435 23.223 70.065018 12.626 73.02829 13.356 82.06498 46.188 84.080643 8.9 96.080681 9.942 109.075867 6.967 120.080544 6.547 160.050323 6.676 162.040848 6.561 173.527252 6.288 204.062943 19.752001 219.057343 4.319 230.078735 14.077 232.09436 28.15 242.078674 6.315 244.094315 24.142 256.093018 4.102 258.109833 100.0 270.109955 92.177002 270.144104 3.905 272.125854 11.403 279.094116 4.752 284.12616 5.858 285.121033 12.129 286.141602 7.811 287.136566 26.694 298.141388 29.862 313.152191 60.362999 315.167694 50.103001 341.183441 39.701 353.182434 4.478 367.199799 4.762 368.191833 3.282 370.209595 13.69 381.2146 9.699 396.225555 35.967999 398.24118 73.442001 452.252289 3.47 END IONS BEGIN IONS TITLE=CCMSLIB00010149334 PEPMASS=470.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8835 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149334 SCANS=19610 52.24955 1.632 52.252697 2.098 173.521454 2.577 192.076508 3.365 279.093872 4.893 398.242584 1.925 440.25235 6.884 452.251404 8.845 470.262451 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149335 PEPMASS=470.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AZD8835 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149335 SCANS=19611 44.247707 1.567 44.250053 1.841 45.033447 1.689 55.017704 2.806 56.049431 1.389 70.064934 2.24 73.028214 3.613 82.064911 2.116 96.08065 1.384 120.080727 2.524 160.050903 1.61 173.527878 2.441 192.076691 2.2 258.11026 5.033 270.11084 4.618 279.094635 3.796 287.136292 2.756 298.141571 5.005 313.153107 10.021 315.168762 21.188999 341.18454 6.769 367.199768 2.78 370.211273 4.822 381.215546 4.391 396.227142 16.750999 398.242706 100.0 410.243164 4.261 424.222717 5.852 440.253296 20.183001 452.253021 25.468 470.265198 3.19 END IONS BEGIN IONS TITLE=CCMSLIB00010149336 PEPMASS=529.171 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=MCE-DRUG NAME=LUT014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2ncccc2-c2c3[nH]cnc3ncn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2 INCHI=InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36) INCHIAUX=FZPYULHBUBXPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149336 SCANS=19612 58.798252 2.306 63.02306 1.036 64.018295 1.18 65.038605 2.154 88.018288 2.634 90.033882 1.353 92.049477 1.125 94.039932 2.589 95.049126 1.491 98.015244 1.191 106.028877 1.464 110.060127 2.639 112.018204 0.836 114.046486 2.581 115.029182 2.398 117.044838 1.351 118.052536 2.334 119.035385 0.957 121.039719 0.92 121.050987 2.312 122.015259 0.94 129.044785 1.509 130.065353 1.962 131.06044 1.958 132.057083 1.957 133.039734 1.103 135.055359 3.887 140.049545 7.783 141.057373 9.702 142.040131 4.162 142.052521 1.749 144.055725 1.225 147.055328 1.387 149.707962 1.601 149.71312 2.871 149.715836 4.887 149.718628 2.717 149.721771 1.955 150.046631 2.014 156.055725 8.539 157.076279 3.497 159.055374 0.816 159.067719 4.011 160.050659 3.295 161.038788 1.386 163.054398 2.173 164.049728 1.512 164.062195 0.849 169.051117 14.674 169.065033 2.893 171.066864 26.726999 173.521576 1.839 173.524155 3.714 173.526688 3.331 174.046677 4.556 175.04187 2.486 176.062424 1.537 177.057587 2.255 178.065414 1.88 179.060806 1.486 183.066864 4.99 184.050827 0.77 185.070053 10.776 186.034042 1.619 186.077744 15.229 187.042038 0.925 188.032242 4.336 188.049698 7.176 189.045135 1.358 189.057571 1.54 190.065353 4.437 191.060913 1.139 191.073105 1.355 192.068344 2.002 193.065063 2.101 194.060303 3.463 196.062027 31.892 198.077881 4.003 199.041916 1.401 201.057571 4.732 202.052902 1.416 202.065338 2.872 203.042984 2.2 203.060715 3.168 203.073227 3.632 204.056046 0.955 204.068542 1.561 204.081085 4.665 205.07637 10.721 206.07164 0.843 206.084137 0.998 207.092194 2.09 209.070053 1.534 210.077805 44.047001 210.101654 1.89 211.073135 1.235 212.049515 0.754 212.081116 4.365 213.04509 2.795 213.088776 11.379 214.05304 1.21 214.065536 1.058 215.060745 3.722 216.068497 9.366 217.063828 2.106 217.076462 5.193 218.071625 1.241 218.084244 11.388 219.079514 1.016 219.092102 30.892 220.076202 1.099 220.087326 2.804 220.099854 5.596 221.095306 1.018 223.072464 1.885 225.089722 1.71 226.052887 1.248 227.060715 1.358 228.056076 1.259 228.068542 1.073 229.076447 6.221 230.084229 3.841 231.092087 16.815001 232.08725 1.551 232.099686 20.524 233.095291 7.758 234.103302 7.365 246.079086 1.116 246.102737 2.2 247.086975 15.998 247.110764 4.442 248.094711 4.136 248.11911 5.022 249.089996 2.026 258.102173 3.605 259.098358 3.345 273.113922 4.016 283.097809 6.087 290.078217 1.826 298.108917 4.488 300.124878 7.487 302.06662 2.158 308.094116 3.319 310.096436 0.894 310.100494 2.711 315.074402 3.619 316.082123 98.695999 317.078339 0.741 317.089844 21.382999 318.08551 2.317 318.096954 41.827 320.100891 5.817 324.112152 1.95 325.120026 19.104 327.135559 4.417 332.100861 14.771 333.108459 4.776 334.116516 23.818001 335.104309 13.315 336.109955 3.372 337.108704 3.132 338.116608 1.673 344.101105 4.013 352.130585 53.085999 353.125183 1.423 353.131317 8.722 353.138275 1.528 359.11261 1.681 443.172729 2.338 485.132324 2.136 502.158264 1.734 512.143494 4.727 513.138733 3.158 529.169983 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149337 PEPMASS=529.171 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=MCE-DRUG NAME=LUT014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2ncccc2-c2c3[nH]cnc3ncn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2 INCHI=InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36) INCHIAUX=FZPYULHBUBXPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149337 SCANS=19613 58.798252 2.306 94.039879 2.589 121.050987 2.312 130.065475 1.962 149.707962 1.601 149.712784 2.871 149.721771 1.955 157.07634 3.497 159.067413 3.571 169.051147 14.674 171.066864 26.726999 173.523911 3.216 173.527466 3.331 183.067184 3.406 185.070053 10.776 186.077744 15.229 188.032242 4.336 196.062042 30.559999 198.077911 4.003 203.042984 2.2 207.092194 2.09 210.077866 44.047001 210.100784 1.89 212.081116 4.365 213.088791 11.379 216.067825 1.602 223.072464 1.885 225.089722 1.71 230.084045 2.898 231.092056 16.815001 232.099609 20.524 233.095322 7.758 234.103302 7.365 246.102737 2.2 247.110764 4.442 248.094437 3.341 248.11911 5.022 258.102173 3.605 259.098358 3.345 273.113922 4.016 283.097809 6.087 290.078217 1.826 298.108917 4.488 300.124878 7.487 302.06665 2.158 308.094116 3.319 310.100494 2.711 316.082184 98.695999 317.089783 21.382999 318.09671 41.827 320.100891 5.817 324.112152 1.95 325.120087 19.104 327.135559 4.417 332.100861 14.771 333.108459 4.776 334.116516 23.818001 335.104309 13.315 336.109955 3.372 337.108704 3.132 338.116608 1.673 344.101105 4.013 352.130615 53.085999 353.131317 8.722 359.11261 1.681 443.172729 2.338 485.132324 2.136 502.158264 1.734 512.143494 4.727 513.138733 3.158 529.169983 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149338 PEPMASS=529.171 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=MCE-DRUG NAME=LUT014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2ncccc2-c2c3[nH]cnc3ncn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2 INCHI=InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36) INCHIAUX=FZPYULHBUBXPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149338 SCANS=19614 58.798252 2.306 149.707962 1.601 149.721771 1.955 529.169983 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149339 PEPMASS=529.171 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=MCE-DRUG NAME=LUT014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2ncccc2-c2c3[nH]cnc3ncn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2 INCHI=InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36) INCHIAUX=FZPYULHBUBXPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149339 SCANS=19615 94.039879 2.623 121.050987 2.342 130.065475 1.988 149.712784 2.909 157.07634 3.544 159.067413 3.618 169.051147 14.868 171.066864 27.08 173.523911 3.258 173.527466 3.375 183.067184 3.451 185.070053 10.918 186.077744 15.43 188.032242 4.393 196.062042 30.964001 198.077911 4.056 203.042984 2.23 207.092194 2.118 210.077866 44.629002 210.100784 1.915 212.081116 4.423 213.088791 11.529 216.067825 1.623 223.072464 1.91 225.089722 1.733 230.084045 2.936 231.092056 17.037001 232.099609 20.795 233.095322 7.861 234.103302 7.463 246.102737 2.23 247.110764 4.501 248.094437 3.385 248.11911 5.089 258.102173 3.653 259.098358 3.389 273.113922 4.069 283.097809 6.167 290.078217 1.85 298.108917 4.547 300.124878 7.586 302.06665 2.186 308.094116 3.363 310.100494 2.747 316.082184 100.0 317.089783 21.666 318.09671 42.380001 320.100891 5.894 324.112152 1.975 325.120087 19.357 327.135559 4.475 332.100861 14.966 333.108459 4.839 334.116516 24.132999 335.104309 13.491 336.109955 3.416 337.108704 3.173 338.116608 1.695 344.101105 4.066 352.130615 53.786999 353.131317 8.838 359.11261 1.704 443.172729 2.369 485.132324 2.164 502.158264 1.757 512.143494 4.79 513.138733 3.199 529.169922 16.646 END IONS BEGIN IONS TITLE=CCMSLIB00010149340 PEPMASS=529.171 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=MCE-DRUG NAME=LUT014 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Nc2ncccc2-c2c3[nH]cnc3ncn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2 INCHI=InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36) INCHIAUX=FZPYULHBUBXPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149340 SCANS=19616 121.05101 1.695 130.065674 1.707 157.076508 3.544 159.067368 3.164 169.051132 14.868 171.066849 21.969 173.523911 3.258 183.067398 2.713 185.069992 10.802 186.077744 14.422 188.032562 2.834 196.062073 27.733 198.07785 2.653 203.043106 2.23 207.092926 1.76 210.077805 40.629002 210.100677 1.915 212.0811 3.381 213.088791 11.529 225.089722 1.733 230.083984 2.936 231.092087 17.037001 232.099579 19.716 233.095261 7.861 234.103409 7.463 246.102829 2.162 247.110504 4.43 248.094269 2.463 248.119186 4.471 258.102356 3.653 259.098145 3.098 273.114075 4.069 283.097687 6.167 290.078217 1.85 298.108948 4.547 300.124969 7.586 302.066681 2.186 308.094635 3.363 310.099884 2.747 316.082184 100.0 317.089813 21.666 318.09671 42.380001 320.10083 5.894 325.120056 19.357 327.135559 4.475 332.100952 14.966 333.108368 4.839 334.116608 24.132999 335.104401 13.491 336.109192 3.416 337.10907 3.173 338.116608 1.695 344.100708 4.066 352.130615 53.786999 353.131439 8.838 359.11261 1.704 443.172882 2.092 485.132324 2.164 502.158264 1.757 512.142944 4.79 513.138672 3.199 529.169678 16.646 END IONS BEGIN IONS TITLE=CCMSLIB00010149341 PEPMASS=267.109 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=MCE-DRUG NAME=DOXOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O INCHI=InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 INCHIAUX=HWXIGFIVGWUZAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149341 SCANS=19617 41.038532 0.562 42.033909 19.48 43.017826 24.108 43.019947 1.094 44.049557 0.708 45.033428 1.101 45.268181 0.229 54.02129 0.725 54.033878 0.237 55.029129 0.34 57.044762 0.299 59.04908 0.555 61.010574 0.714 62.018356 0.703 63.997749 0.834 67.029076 0.436 68.036919 0.475 69.033264 0.472 69.044708 19.691 69.046906 0.215 69.069817 0.684 70.028633 2.188 72.044395 0.76 73.028183 0.456 79.021172 1.759 81.044746 0.5 83.023956 1.019 87.044022 31.715 87.04908 0.429 87.053436 0.359 93.044838 0.156 94.040001 0.468 95.024002 0.343 96.055634 14.197 97.03968 0.605 99.055305 0.457 108.055641 0.342 109.027107 2.146 110.07119 0.351 111.055267 0.278 114.102623 0.291 116.96611 0.375 120.055733 0.178 122.058762 0.139 124.050568 55.495998 124.052826 0.657 124.055954 0.513 137.082321 0.509 138.066223 1.318 140.045563 0.251 140.08194 2.179 142.061172 2.171 144.947205 1.202 149.7155 0.561 149.717087 0.475 162.952301 0.287 166.061295 0.42 173.52179 0.207 173.524796 0.305 181.057648 0.161 181.062851 0.619 181.072205 100.0 181.079529 0.473 181.081787 0.714 181.085571 0.851 184.071945 1.519 188.937271 0.388 195.087616 0.489 205.130417 0.292 206.962173 0.54 223.083008 2.651 267.109253 45.019001 267.176239 0.361 END IONS BEGIN IONS TITLE=CCMSLIB00010149342 PEPMASS=267.109 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=MCE-DRUG NAME=DOXOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O INCHI=InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 INCHIAUX=HWXIGFIVGWUZAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149342 SCANS=19618 41.038532 1.109 42.033741 4.643 43.017826 47.554001 43.019947 2.157 45.033428 2.172 59.04908 1.094 61.010532 1.409 62.018356 1.386 69.033264 0.932 69.044479 5.591 69.069817 1.35 70.028496 4.26 73.028183 0.899 79.021111 3.032 83.023712 0.604 87.044022 62.556999 87.04908 0.846 87.053436 0.708 96.055443 7.221 110.071098 0.692 114.102623 0.573 116.96611 0.739 124.050453 40.618 138.066223 2.599 142.061081 3.879 144.947144 2.37 162.952301 0.566 181.072189 100.0 181.085968 1.68 184.07196 2.997 188.937271 0.766 195.087616 0.965 205.130417 0.576 206.962173 1.066 223.083099 4.318 267.109253 88.801003 267.176239 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010149343 PEPMASS=267.109 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=MCE-DRUG NAME=DOXOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O INCHI=InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 INCHIAUX=HWXIGFIVGWUZAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149343 SCANS=19619 41.038532 2.332 42.033741 9.764 43.01775 100.0 43.019947 4.536 43.020973 3.15 45.033398 4.568 59.048981 2.3 61.010468 2.963 62.018272 2.915 69.033264 1.959 69.044479 11.757 70.028496 8.958 73.028183 1.89 79.020981 6.376 83.023712 1.27 87.043831 28.733999 96.055443 15.184 110.071098 1.456 114.102623 1.205 116.96611 1.554 124.050446 85.416 138.066223 5.466 142.061081 8.158 144.946777 2.162 181.072296 39.771999 END IONS BEGIN IONS TITLE=CCMSLIB00010149344 PEPMASS=267.109 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=MCE-DRUG NAME=DOXOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O INCHI=InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 INCHIAUX=HWXIGFIVGWUZAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149344 SCANS=19620 43.017937 24.333 45.033527 0.715 59.049183 1.035 61.010632 0.904 62.018486 0.905 69.069794 1.35 79.021194 2.018 87.044006 62.556999 87.049355 0.796 87.053436 0.708 124.050522 4.889 144.947098 2.37 181.072098 100.0 181.085968 1.68 184.071884 2.997 188.936798 0.632 195.087616 0.965 223.082947 4.318 267.109009 27.830999 END IONS BEGIN IONS TITLE=CCMSLIB00010149345 PEPMASS=267.109 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=MCE-DRUG NAME=DOXOFYLLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O INCHI=InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 INCHIAUX=HWXIGFIVGWUZAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149345 SCANS=19621 43.017982 7.167 69.069847 0.976 79.02124 1.873 87.044098 46.058998 87.04882 0.953 144.94754 1.298 162.952301 0.637 181.072296 61.853001 184.072342 0.673 188.937653 0.863 205.130417 0.648 206.962173 1.2 223.083298 4.018 267.109344 100.0 267.176239 0.803 END IONS BEGIN IONS TITLE=CCMSLIB00010149351 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149351 SCANS=19627 41.038662 0.664 42.033894 0.366 44.049526 0.171 50.015171 2.314 51.022991 4.754 52.0308 0.655 53.038651 0.535 55.054276 0.821 56.049545 0.616 62.015129 0.42 63.022945 2.57 65.038582 23.003 67.054207 0.124 68.049461 0.366 69.069885 0.345 70.065094 0.537 74.015106 1.922 75.022934 0.681 76.030746 3.137 77.038589 2.897 78.046417 2.743 79.054245 0.251 81.057274 0.306 81.069847 0.126 82.065147 0.342 83.072945 0.184 84.080765 2.225 86.015114 0.274 86.096458 0.364 87.022919 0.501 89.038589 0.246 91.050858 0.172 91.054192 55.081001 91.056915 0.727 91.060425 0.645 91.064125 0.423 91.067368 0.508 94.065155 0.414 95.049171 7.931 96.080765 2.167 97.088608 0.205 98.015106 0.985 98.096405 5.646 99.022972 0.285 100.030739 0.327 101.038528 0.223 102.046417 8.813 102.048462 0.127 103.054253 8.434 105.033409 0.263 105.044762 1.124 105.069847 1.067 110.096451 8.527 112.112068 1.18 113.038666 0.113 115.054237 0.466 116.06205 0.25 117.069984 0.688 119.049232 0.524 122.096428 0.426 124.112106 10.409 125.038605 0.112 125.120056 0.319 126.046471 2.396 127.054306 5.496 128.056519 0.428 128.059357 0.131 128.062088 71.035004 128.064194 1.514 128.067734 0.587 129.044785 0.507 129.064209 0.646 129.06987 100.0 129.072281 1.451 129.07518 0.777 129.079132 0.733 129.087387 0.437 129.091797 0.374 131.085617 2.557 139.054337 0.257 141.069962 0.364 145.06488 2.417 149.713531 0.301 149.715958 0.774 152.062195 0.607 153.069916 0.721 155.060501 1.172 165.070145 5.622 166.077942 7.898 167.085815 2.439 173.520157 0.305 173.523712 0.403 173.525879 0.322 173.528107 0.319 174.127975 0.217 178.077927 0.868 179.085907 1.742 181.10141 5.011 192.093628 0.219 207.117096 3.389 214.159363 0.379 292.131653 0.377 292.175476 0.848 292.186584 0.202 292.206726 59.276001 310.217804 6.906 END IONS BEGIN IONS TITLE=CCMSLIB00010149352 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149352 SCANS=19628 56.049572 0.445 65.038483 1.042 70.065025 0.47 84.080582 1.171 91.054039 86.143997 91.060425 1.088 91.064125 0.714 91.067368 0.857 96.080635 0.638 98.09626 7.284 103.054184 3.216 105.033409 0.443 105.069679 0.916 110.096321 2.632 112.111938 0.863 115.054115 0.525 117.070145 0.523 124.112 5.925 127.054306 0.846 128.062073 18.305 129.069748 99.163002 129.079269 1.236 129.087387 0.737 129.091797 0.63 131.085587 0.674 145.064957 3.23 153.069855 0.432 155.060623 1.689 165.070343 1.97 166.078033 3.45 167.086014 1.565 173.520157 0.515 173.52356 0.681 173.525818 0.544 173.528107 0.538 178.077972 1.153 179.086136 1.363 181.101425 1.989 192.093506 0.37 207.117157 5.717 292.131653 0.636 292.175476 1.431 292.20694 100.0 310.217804 11.651 END IONS BEGIN IONS TITLE=CCMSLIB00010149353 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149353 SCANS=19629 56.049572 0.449 65.038483 1.05 70.065025 0.474 84.080681 1.181 91.054092 86.870003 91.060127 1.097 91.067368 0.864 96.080635 0.643 98.096329 7.346 103.054184 3.243 105.033409 0.447 105.069679 0.923 110.096321 2.655 112.111938 0.87 115.054115 0.529 117.070145 0.527 124.112053 5.975 127.054306 0.853 128.062073 18.459 129.06987 100.0 129.078735 1.247 129.087387 0.743 129.091797 0.636 131.085587 0.68 145.064957 3.258 153.069855 0.435 155.060623 1.704 165.070343 1.987 166.078033 3.479 167.086014 1.578 173.525818 0.548 173.527878 0.445 178.077972 1.162 179.086136 1.374 181.101669 2.006 192.093506 0.373 292.207092 0.449 END IONS BEGIN IONS TITLE=CCMSLIB00010149354 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149354 SCANS=19630 84.080383 0.795 91.053886 47.129002 91.060928 0.878 91.064125 0.972 98.0961 5.218 124.111824 2.203 128.061951 0.719 129.069565 95.790001 129.079849 1.561 131.085587 0.712 173.528305 0.732 181.100952 1.419 207.117004 7.778 292.206696 100.0 310.217224 0.911 END IONS BEGIN IONS TITLE=CCMSLIB00010149355 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149355 SCANS=19631 91.054092 6.26 98.096352 0.795 129.069855 16.122999 173.520157 0.515 173.52356 0.681 207.117386 3.692 292.131653 0.636 292.175476 1.431 292.207123 100.0 310.217834 11.651 END IONS BEGIN IONS TITLE=CCMSLIB00010149356 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149356 SCANS=19632 56.049572 0.449 65.038483 1.05 70.065025 0.474 84.080681 1.181 91.054092 86.870003 91.060127 1.097 91.067368 0.864 96.080635 0.643 98.096336 7.346 103.054169 3.243 105.033409 0.447 105.069679 0.923 110.096329 2.655 112.111938 0.87 115.054115 0.529 117.070145 0.527 124.112053 5.975 127.054306 0.853 128.062073 18.459 129.06987 100.0 129.078735 1.247 129.087387 0.743 129.091797 0.636 131.085587 0.68 145.064911 3.258 153.069855 0.435 155.060623 1.704 165.070343 1.987 166.078033 3.479 167.086014 1.578 173.527878 0.445 178.077972 1.162 179.086136 1.374 181.101669 2.006 192.093506 0.373 292.207092 0.449 END IONS BEGIN IONS TITLE=CCMSLIB00010149357 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149357 SCANS=19633 84.080383 0.795 91.053886 47.129002 91.060928 0.878 91.064125 0.972 98.0961 5.218 124.111824 2.203 128.061951 0.719 129.069565 95.790001 129.079849 1.561 131.085587 0.712 173.528305 0.732 181.100952 1.419 207.11702 7.778 292.206696 100.0 310.217224 0.911 END IONS BEGIN IONS TITLE=CCMSLIB00010149358 PEPMASS=310.217 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=MCE-DRUG NAME=DIPHENIDOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149358 SCANS=19634 91.054123 6.26 98.096352 0.795 129.069901 16.122999 173.520157 0.515 207.117401 3.692 292.131653 0.636 292.175476 1.431 292.207184 100.0 310.217896 11.651 END IONS BEGIN IONS TITLE=CCMSLIB00010149359 PEPMASS=459.133 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=MCE-DRUG NAME=Raltitrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 INCHIAUX=IVTVGDXNLFLDRM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149359 SCANS=19635 42.033939 1.767 43.268158 0.243 44.979412 0.246 50.015186 0.145 51.022987 6.478 53.038639 0.229 63.022942 0.247 65.038605 0.227 68.049484 1.435 69.987213 0.107 70.995003 5.838 75.022926 0.159 77.038589 3.96 78.033836 0.858 78.041939 0.061 78.04644 0.115 79.021149 0.139 80.049545 0.281 89.038612 0.166 91.054184 0.691 95.049156 2.982 96.044418 1.405 96.998123 0.097 104.0495 5.158 105.033554 0.084 105.044746 0.452 105.053009 0.082 105.057365 4.763 112.021652 0.62 114.037216 0.359 115.054253 0.262 118.065056 0.095 119.085381 0.2 128.049515 0.148 130.065262 0.114 131.060455 0.295 132.044464 18.155001 132.046707 0.214 132.050339 0.143 133.047897 0.111 133.052292 0.568 139.054291 0.234 140.016571 11.902 140.019165 0.116 145.076096 0.379 146.06015 0.115 149.713135 0.062 149.715668 0.377 150.055084 11.126 155.060486 0.216 163.054382 0.081 164.06221 0.449 165.069992 2.573 173.03598 0.444 173.057297 0.11 173.059616 0.233 173.063141 0.586 173.071213 100.0 173.080078 0.635 173.082489 0.177 173.085175 0.126 173.087265 0.131 173.106934 0.53 173.518051 0.174 173.520355 0.228 173.523926 0.254 173.528336 0.204 174.074799 0.663 174.079147 0.08 200.053421 0.143 210.079178 0.069 243.059128 0.42 284.085541 0.139 286.101593 1.138 311.995453 0.249 312.015869 0.181 312.049835 0.637 312.080719 33.438 312.165192 0.21 330.089264 0.124 330.093536 0.222 459.135864 0.154 END IONS BEGIN IONS TITLE=CCMSLIB00010149360 PEPMASS=459.133 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=MCE-DRUG NAME=Raltitrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 INCHIAUX=IVTVGDXNLFLDRM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149360 SCANS=19636 43.266693 0.168 43.268826 0.172 70.995071 0.456 79.021149 0.17 91.05407 0.428 104.049591 0.384 105.05761 0.318 112.021858 0.313 119.085381 0.245 132.044632 1.81 140.016632 10.478 149.716217 0.168 150.055206 2.964 165.069946 1.539 173.03598 0.545 173.071335 100.0 173.106934 0.649 173.518051 0.213 173.520355 0.279 173.528336 0.25 174.074982 0.813 200.053619 0.176 243.059525 0.228 286.101654 1.396 311.995453 0.306 312.015869 0.222 312.049835 0.781 312.080811 40.997002 312.165192 0.258 330.089264 0.152 330.093536 0.272 459.135864 0.189 END IONS BEGIN IONS TITLE=CCMSLIB00010149361 PEPMASS=459.133 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=MCE-DRUG NAME=Raltitrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 INCHIAUX=IVTVGDXNLFLDRM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149361 SCANS=19637 43.266693 0.168 43.268826 0.172 70.995071 0.456 91.054314 0.383 104.049591 0.384 105.05761 0.318 112.021858 0.313 132.044632 1.81 140.016663 10.478 150.055206 2.964 165.07019 1.539 173.03598 0.545 173.071335 100.0 173.106934 0.649 173.528336 0.25 174.07547 0.813 200.053619 0.176 243.059525 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010149362 PEPMASS=459.133 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=MCE-DRUG NAME=Raltitrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 INCHIAUX=IVTVGDXNLFLDRM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149362 SCANS=19638 79.020927 0.335 91.053825 1.045 119.085213 0.428 140.016129 0.714 165.069687 3.518 173.071335 6.043 173.518051 0.52 174.074463 0.799 286.101746 3.404 311.995697 0.746 312.015869 0.541 312.049835 1.905 312.080963 100.0 312.1651 0.594 330.093536 0.665 459.135864 0.461 END IONS BEGIN IONS TITLE=CCMSLIB00010149363 PEPMASS=459.133 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=MCE-DRUG NAME=Raltitrexed [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 INCHIAUX=IVTVGDXNLFLDRM-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149363 SCANS=19639 79.021332 0.453 91.0541 1.096 119.085495 0.654 140.016403 2.988 149.716217 0.448 165.069931 3.69 173.071289 17.757 173.520355 0.744 174.07457 1.527 286.101532 2.245 311.995178 0.787 312.080658 100.0 312.165283 0.686 330.089264 0.404 END IONS BEGIN IONS TITLE=CCMSLIB00010149364 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149364 SCANS=19640 56.012959 2.087 56.049419 1.354 65.03862 1.126 80.049461 0.496 84.04409 1.651 91.041695 1.193 91.054329 2.046 92.049522 3.252 103.04171 0.872 103.054337 0.749 104.049561 0.821 105.044846 2.371 109.044724 1.263 110.060051 0.791 115.054298 2.12 116.049568 0.787 117.044838 1.597 117.057396 0.811 117.069885 0.709 118.065224 7.634 119.060623 0.751 126.046394 0.599 128.049606 13.786 129.044739 0.876 129.057419 0.703 130.052704 0.648 130.065247 6.677 131.060562 1.537 132.068359 0.944 140.049606 3.168 142.052734 1.94 142.065247 2.118 143.060501 2.339 143.073105 1.041 144.068176 0.683 144.080887 1.9 145.03978 5.138 145.06488 1.728 145.076157 15.578 146.060226 5.321 149.710449 1.1 149.714981 4.661 149.71756 3.074 149.725082 0.887 153.057388 4.026 154.065216 6.49 155.060486 8.235 155.073044 0.696 156.068314 5.592 157.063477 0.523 157.076187 3.828 158.047714 2.011 160.063309 1.004 161.03479 2.617 161.071304 0.551 167.06073 0.668 168.06842 1.484 169.076233 16.250999 170.060059 0.795 170.084015 1.999 171.055527 0.936 171.091919 4.539 173.071075 3.741 173.515244 1.55 173.517838 1.774 173.522522 2.782 173.524963 2.752 173.526886 2.474 173.529526 2.239 179.060608 0.838 180.068329 0.781 181.05246 1.117 181.076279 3.832 182.060303 1.825 182.071564 3.629 182.084152 2.996 183.055649 3.121 183.079376 12.988 184.063354 6.11 185.058578 0.749 185.071228 8.338 187.0867 2.133 191.081818 6.042 196.087189 0.807 197.071198 15.682 197.094971 0.87 198.078995 18.639 198.102692 2.975 199.041931 0.656 199.086868 22.872 201.057327 0.536 205.044983 0.592 209.071304 2.667 210.066544 4.314 210.079025 1.021 211.074387 19.528999 212.049652 0.597 212.081787 1.18 213.066376 2.229 215.08223 3.082 224.058243 0.524 224.082199 1.127 225.066299 1.677 225.090088 4.153 226.085022 0.704 226.0979 100.0 227.060852 0.763 227.081924 3.87 227.093201 1.355 229.076477 1.336 232.056046 1.516 234.9422 3.713 237.077484 2.041 238.061523 1.274 239.069534 2.795 250.097916 1.187 253.085068 1.355 254.071854 0.9 254.092896 93.800003 255.088196 5.498 256.087524 0.717 259.067047 0.791 260.07489 1.558 261.952881 3.056 268.10849 2.932 269.10379 15.783 270.087402 0.588 275.085938 0.613 276.093719 2.126 296.10437 1.675 304.089081 2.914 305.096893 8.057 333.091522 1.36 432.002228 3.368 459.996216 4.496 491.038605 3.964 616.086731 7.547 END IONS BEGIN IONS TITLE=CCMSLIB00010149365 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149365 SCANS=19641 56.012959 3.203 56.049419 2.078 84.04409 2.534 109.044724 1.939 145.076004 3.599 169.076141 3.065 171.092285 1.784 173.070679 3.262 173.515244 2.378 173.517838 2.723 173.522064 4.27 173.52417 3.9 173.527313 3.797 173.529526 3.437 185.071182 7.197 187.0867 3.274 191.082169 2.773 197.071289 15.777 198.079193 4.81 198.102371 2.461 199.087021 17.068001 209.071045 2.106 211.074615 4.083 212.081787 1.811 213.066483 3.421 215.08223 4.73 225.090225 5.503 226.098022 77.459999 227.082443 1.837 234.9422 5.699 250.097916 1.822 253.085205 1.69 254.093018 100.0 255.088348 4.8 261.952881 4.69 268.108215 2.185 269.104156 11.523 296.10437 2.571 304.089478 2.544 305.097015 12.366 333.091827 2.087 432.002228 5.169 459.996429 6.901 491.03891 6.084 616.086731 11.584 END IONS BEGIN IONS TITLE=CCMSLIB00010149366 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149366 SCANS=19642 56.012985 4.135 56.049362 2.682 84.044182 2.843 109.044724 2.503 145.076004 4.646 169.076141 3.957 171.092285 2.304 173.070679 4.211 173.515244 3.07 173.517838 3.515 185.071182 9.291 187.0867 4.226 191.082169 3.579 197.07132 20.368 198.079193 6.21 198.102371 3.178 199.087097 22.034 209.071045 2.718 211.074615 5.272 212.081787 2.337 213.066589 4.417 215.082916 3.482 225.090317 7.105 226.098068 100.0 227.082443 2.371 234.9422 7.357 250.097916 2.353 254.093155 60.77 255.088669 6.197 261.952515 2.221 268.108551 2.614 269.104095 11.456 304.089478 3.284 305.097015 15.965 333.091827 2.694 432.00235 6.673 459.995422 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010149367 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149367 SCANS=19643 173.522064 36.856998 173.527313 32.777 616.086731 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149368 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149368 SCANS=19644 56.01292 2.158 56.049484 1.795 84.044006 2.534 173.52417 3.9 173.529526 3.437 197.071106 2.818 199.086517 2.269 213.066269 1.739 215.081848 4.73 225.089905 1.689 226.0979 39.695 253.085205 1.69 254.092957 100.0 255.087982 4.039 261.953033 4.69 268.10791 2.185 269.104187 11.523 296.10437 2.571 432.001923 2.356 459.996674 6.901 491.03891 6.084 END IONS BEGIN IONS TITLE=CCMSLIB00010149369 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149369 SCANS=19645 56.012985 4.135 56.049362 2.682 84.044182 2.843 109.044724 2.503 145.076004 4.646 169.076141 3.957 171.092285 2.304 173.070679 4.211 173.515244 3.07 185.071182 9.291 187.0867 4.226 191.082169 3.579 197.07132 20.368 198.079193 6.21 198.102371 3.178 199.087051 22.034 209.071045 2.718 211.074615 5.272 212.081787 2.337 213.066589 4.417 215.082916 3.482 225.090317 7.105 226.098083 100.0 227.082443 2.371 234.9422 7.357 250.097916 2.353 254.09314 60.77 255.088669 6.197 261.952515 2.221 268.108551 2.614 269.104095 11.456 304.089478 3.284 305.097015 15.965 333.091827 2.694 432.00235 6.673 459.995422 2.221 END IONS BEGIN IONS TITLE=CCMSLIB00010149371 PEPMASS=616.085 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=MCE-DRUG NAME=Trametinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149371 SCANS=19647 56.01292 2.158 56.049484 1.795 84.044006 2.534 173.52417 3.9 197.071106 2.818 199.086517 2.269 213.066269 1.739 215.081848 4.73 225.089905 1.689 226.0979 39.695 253.085205 1.69 254.092926 100.0 255.087982 4.039 261.953033 4.69 268.10791 2.185 269.104187 11.523 296.10437 2.571 432.001923 2.356 459.996674 6.901 491.03891 6.084 END IONS BEGIN IONS TITLE=CCMSLIB00010149372 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149372 SCANS=19648 40.026836 0.055 40.028667 0.084 41.038666 0.036 42.033875 0.047 42.776951 0.104 42.779285 0.097 42.910908 0.055 42.913036 0.055 43.054298 0.033 49.775311 0.095 49.778255 0.081 51.022919 0.05 53.038593 0.036 54.033825 0.056 55.054253 0.063 56.029667 0.046 56.032909 0.054 56.049477 2.777 57.033501 0.955 58.028725 0.175 58.065105 0.059 63.0229 0.11 65.038551 0.497 67.041595 0.074 68.049438 0.285 69.05722 0.03 70.028656 0.035 70.062157 0.044 70.06501 100.0 70.068764 1.544 70.071884 1.813 70.074196 0.132 70.0765 0.402 70.079025 0.207 70.081604 0.134 70.084404 0.086 71.068344 0.06 74.054512 0.089 74.059959 15.988 74.062416 0.071 74.064758 0.296 74.067284 0.266 74.069557 0.179 75.043976 0.175 77.038498 0.094 79.054169 0.051 80.049469 0.034 82.065063 0.494 83.072914 0.051 84.044342 0.661 89.038513 0.073 90.046349 0.205 91.054192 3.552 91.056763 0.042 95.049095 0.405 98.060005 2.206 99.09156 0.064 103.054153 0.409 104.049393 0.064 105.044609 0.071 105.069817 0.293 109.076187 0.063 114.054909 0.285 115.054176 1.113 116.062012 0.049 116.070557 0.271 117.057236 1.292 117.069847 0.297 118.065063 0.141 119.072906 0.137 125.071075 0.084 126.054932 1.026 126.091438 0.056 127.086624 1.689 128.062012 0.251 129.069717 0.033 130.065079 0.948 130.086639 0.056 131.072952 0.116 131.08548 0.308 132.080734 2.247 132.083099 0.04 137.071228 0.143 137.107224 0.06 143.085526 0.078 143.118256 0.122 149.709274 0.035 149.712265 0.081 149.714172 0.099 149.716751 0.178 149.720551 0.046 149.72345 0.032 153.088165 0.059 153.102371 1.478 155.081665 3.026 158.095779 0.075 159.067886 0.11 160.081009 0.202 160.087265 0.149 160.101974 0.03 160.104233 0.106 160.112183 36.147999 160.119873 0.082 160.122055 0.028 160.136337 0.223 160.143677 0.26 160.152634 0.104 161.115814 0.055 163.087006 0.058 171.078476 0.354 171.086273 0.292 171.099976 0.746 171.104294 0.031 171.113083 51.911999 171.11731 0.028 171.147644 0.285 172.112686 0.134 173.517639 0.162 173.522766 0.111 173.525223 0.125 173.532074 0.057 173.535522 0.061 181.09758 0.732 183.112991 0.068 185.092575 0.097 188.107468 0.841 194.105545 0.086 199.064331 0.311 199.07431 0.235 199.091446 0.531 199.108078 45.608002 199.151733 0.256 199.164276 0.115 204.102219 0.084 206.118271 0.113 211.107452 0.07 216.102554 0.067 216.140427 0.065 239.102661 0.055 255.134995 0.074 256.129547 0.086 257.165558 1.048 261.160858 0.425 264.135315 0.063 266.166321 0.144 271.145416 0.145 282.145752 0.492 285.160797 0.556 288.172058 0.065 289.155853 0.429 296.176575 0.189 300.156158 0.248 306.18219 2.739 306.222717 0.063 322.192871 0.207 324.171814 0.166 340.2034 0.076 342.182159 0.174 358.212158 0.092 368.197845 0.469 372.192474 0.135 386.149048 0.054 386.208466 3.279 390.2034 0.112 403.234894 1.372 443.229675 0.205 459.257843 0.073 469.24469 0.346 486.271179 0.164 487.255585 1.469 487.336761 0.053 504.282074 2.446 END IONS BEGIN IONS TITLE=CCMSLIB00010149373 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149373 SCANS=19649 40.026836 0.055 40.028893 0.084 42.776951 0.104 42.779285 0.097 42.910908 0.055 42.913036 0.055 49.775311 0.095 49.778255 0.081 56.029667 0.046 56.032909 0.054 56.049419 1.722 57.033413 0.259 68.049423 0.285 70.06498 100.0 70.069206 1.544 70.071884 1.813 70.074196 0.132 70.0765 0.402 70.079025 0.207 70.081604 0.134 70.084404 0.086 71.068344 0.06 74.054512 0.089 74.059921 15.988 74.064758 0.296 74.067284 0.266 74.069557 0.179 75.043884 0.14 82.065094 0.078 84.044342 0.661 91.054504 0.199 98.060013 2.206 99.091553 0.064 109.076187 0.063 114.054855 0.129 116.070549 0.113 117.069977 0.064 125.071075 0.084 126.054977 1.026 126.091438 0.056 127.086655 1.689 130.086639 0.056 132.080902 0.265 137.071228 0.143 137.107224 0.06 143.085526 0.075 143.118256 0.122 153.088165 0.059 153.102432 1.478 155.081696 3.026 158.095779 0.075 160.081009 0.202 160.087265 0.149 160.112259 36.147999 160.136337 0.223 160.143677 0.26 160.152634 0.104 161.115814 0.055 163.087006 0.058 171.078476 0.354 171.086273 0.292 171.099976 0.746 171.113113 51.911999 171.147644 0.285 172.112686 0.134 173.517639 0.162 173.525375 0.125 173.532074 0.057 173.535522 0.061 181.097595 0.732 183.112991 0.068 185.092575 0.097 188.107468 0.841 194.105545 0.086 199.064331 0.311 199.07431 0.235 199.091446 0.531 199.108078 45.608002 199.151733 0.256 199.164276 0.115 204.102219 0.084 206.118271 0.113 211.107452 0.07 216.102554 0.067 216.140427 0.065 239.102661 0.055 255.134995 0.074 256.129547 0.086 257.165558 1.048 261.160858 0.425 264.135315 0.063 266.166321 0.144 271.145416 0.145 282.145752 0.492 285.160797 0.556 288.172058 0.065 289.155853 0.429 296.176575 0.189 300.156158 0.248 306.18219 2.739 306.222717 0.063 322.192871 0.207 324.171814 0.166 340.2034 0.076 342.182159 0.174 358.212158 0.092 368.197845 0.469 372.192474 0.135 386.149048 0.054 386.208466 3.279 390.2034 0.112 403.234894 1.372 443.229675 0.205 459.257843 0.073 469.24469 0.346 486.271179 0.164 487.255585 1.469 487.336761 0.053 504.282074 2.446 END IONS BEGIN IONS TITLE=CCMSLIB00010149374 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149374 SCANS=19650 40.026836 0.055 40.028893 0.084 56.049404 1.722 57.033413 0.259 68.049423 0.285 70.064941 100.0 70.069321 1.544 70.071869 1.813 70.0765 0.402 70.079025 0.207 70.081604 0.134 70.084404 0.086 71.068344 0.06 74.054512 0.089 74.059891 15.988 74.064758 0.296 74.067284 0.266 74.069557 0.179 75.043884 0.14 82.065094 0.078 84.044319 0.661 91.054504 0.199 98.059975 2.206 99.091553 0.064 109.076187 0.063 114.054855 0.129 116.070549 0.113 117.069977 0.064 125.071075 0.084 126.054955 1.026 126.091438 0.056 127.086601 1.689 130.086639 0.056 132.080902 0.265 137.071228 0.143 137.107224 0.06 143.085526 0.075 153.088165 0.059 153.102386 1.478 155.081635 1.215 158.095779 0.075 160.080856 0.202 160.087265 0.149 160.112244 36.147999 160.136337 0.223 160.14357 0.26 160.152634 0.104 161.115814 0.055 163.087006 0.058 171.079605 0.084 171.08577 0.059 171.113129 11.553 171.147232 0.065 172.112686 0.134 173.517838 0.162 173.532074 0.057 173.536331 0.061 181.097702 0.165 188.107544 0.841 194.105545 0.086 199.108215 1.106 206.118637 0.113 216.140427 0.065 257.165405 0.057 261.160889 0.425 266.166321 0.144 271.145538 0.082 289.155182 0.062 296.176575 0.189 306.182739 0.303 322.192871 0.207 324.172852 0.078 END IONS BEGIN IONS TITLE=CCMSLIB00010149375 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149375 SCANS=19651 42.776951 0.201 42.779285 0.187 49.775333 0.176 49.778263 0.156 56.049671 0.201 70.065155 37.476002 70.068649 0.618 70.072136 0.25 70.074196 0.255 74.060173 3.397 84.044464 0.256 98.060173 0.678 126.055038 0.561 127.086746 1.64 143.118256 0.236 153.102478 2.711 155.081726 5.829 160.0811 0.275 160.112305 35.030998 160.14389 0.238 171.078232 0.682 171.08638 0.563 171.099976 1.437 171.113113 100.0 171.14769 0.55 173.525375 0.241 173.531967 0.105 181.09761 1.41 183.112885 0.13 185.092575 0.187 188.107391 1.074 199.064423 0.6 199.091446 1.024 199.108124 87.857002 204.102921 0.161 206.117722 0.144 211.107452 0.136 216.102554 0.13 239.102661 0.105 255.134995 0.142 256.12973 0.166 257.165558 2.019 261.160614 0.411 264.13504 0.121 271.145325 0.279 282.145905 0.814 285.160858 1.07 288.172058 0.125 289.156067 0.826 300.155121 0.146 306.182281 5.276 322.192871 0.181 324.171326 0.32 340.2034 0.146 342.182312 0.335 368.197937 0.904 372.192474 0.259 386.208466 4.254 390.203674 0.215 403.235046 2.644 443.229614 0.197 469.245209 0.343 487.255524 0.581 504.282288 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010149376 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149376 SCANS=19652 42.910908 0.123 42.913036 0.123 49.775288 0.211 49.778252 0.177 56.029667 0.103 56.032909 0.121 70.065186 6.348 74.060516 0.575 98.060318 0.185 126.055145 0.151 127.0867 0.517 153.102448 0.678 155.08168 2.682 160.081299 0.151 160.112244 22.594 171.0784 0.302 171.086243 0.245 171.113068 47.013 171.147736 0.271 173.517151 0.149 173.532166 0.123 173.534561 0.115 181.097488 0.697 183.113144 0.104 188.10733 0.164 199.064224 0.653 199.07431 0.524 199.108017 100.0 199.151733 0.572 199.164276 0.256 204.101196 0.131 256.129333 0.18 257.165588 0.977 261.161591 0.116 264.135681 0.105 282.145599 1.098 285.160675 0.439 289.15564 0.424 300.156494 0.553 306.182037 5.2 306.222717 0.141 342.182007 0.341 358.212158 0.205 368.197662 0.648 386.149048 0.12 386.208466 7.319 390.203033 0.184 403.234741 2.604 443.229706 0.457 459.257843 0.162 469.244415 0.773 486.271179 0.365 487.255615 3.28 487.336761 0.118 504.282074 5.459 END IONS BEGIN IONS TITLE=CCMSLIB00010149377 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149377 SCANS=19653 40.026836 0.055 40.028893 0.084 56.049408 1.722 57.033413 0.259 68.049423 0.285 70.064941 100.0 70.069321 1.544 70.071869 1.813 70.07386 0.987 70.0765 0.402 70.079025 0.207 70.081604 0.134 70.084404 0.086 71.068344 0.06 74.054512 0.089 74.059891 15.988 74.064758 0.296 74.067284 0.266 74.069557 0.179 75.043884 0.14 82.065094 0.078 84.044319 0.661 91.054504 0.199 98.059975 2.206 99.091553 0.064 109.076187 0.063 114.054855 0.129 116.070549 0.113 117.069977 0.064 125.071075 0.084 126.054955 1.026 126.091438 0.056 127.086601 1.689 130.086639 0.056 132.080902 0.265 137.071228 0.143 137.107224 0.06 143.085526 0.075 153.088165 0.059 153.102386 1.478 155.081635 1.215 158.095779 0.075 160.080856 0.202 160.087265 0.149 160.112244 36.147999 160.136337 0.223 160.14357 0.26 160.152634 0.104 161.115814 0.055 163.087006 0.058 171.079605 0.084 171.08577 0.059 171.113129 11.553 171.147232 0.065 172.112686 0.134 173.532074 0.057 181.097702 0.165 188.107544 0.841 194.105545 0.086 199.108215 1.106 206.118637 0.113 216.140427 0.065 257.165405 0.057 261.160889 0.425 266.166321 0.144 271.145538 0.082 289.155182 0.062 296.176575 0.189 306.182739 0.303 322.192871 0.207 324.172852 0.078 END IONS BEGIN IONS TITLE=CCMSLIB00010149378 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149378 SCANS=19654 42.776951 0.201 42.779285 0.187 49.775333 0.176 49.778263 0.156 56.049671 0.201 70.065163 37.476002 70.068649 0.618 70.072136 0.25 70.074196 0.255 74.060173 3.397 84.044464 0.256 98.060173 0.678 126.055038 0.561 127.086746 1.64 143.118256 0.236 153.102478 2.711 155.081726 5.829 160.0811 0.275 160.11232 35.030998 160.14389 0.238 171.078232 0.682 171.08638 0.563 171.099976 1.437 171.113129 100.0 171.14769 0.55 173.525375 0.241 181.09761 1.41 183.112885 0.13 185.092575 0.187 188.107391 1.074 199.064423 0.6 199.091446 1.024 199.108139 87.857002 204.102921 0.161 206.117722 0.144 211.107452 0.136 216.102554 0.13 239.102661 0.105 255.134995 0.142 256.12973 0.166 257.165558 2.019 261.160614 0.411 264.13504 0.121 271.145325 0.279 282.145905 0.814 285.160858 1.07 288.172058 0.125 289.156067 0.826 300.155121 0.146 306.182312 5.276 322.192871 0.181 324.171326 0.32 340.2034 0.146 342.182312 0.335 368.197937 0.904 372.192474 0.259 386.208527 4.254 390.203674 0.215 403.235046 2.644 443.229614 0.197 469.245209 0.343 487.255524 0.581 504.282288 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010149379 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Apimostinel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1 INCHIAUX=DVBUEXCIEIAXPM-PJUQSVSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149379 SCANS=19655 42.910908 0.123 42.913036 0.123 49.775288 0.211 49.778252 0.177 56.029667 0.103 56.032909 0.121 70.065193 6.348 74.060516 0.575 98.060318 0.185 126.055145 0.151 127.0867 0.517 153.102448 0.678 155.08168 2.682 160.081299 0.151 160.112244 22.594 171.0784 0.302 171.086243 0.245 171.113068 47.013 171.147736 0.271 173.517151 0.149 173.534561 0.115 181.097488 0.697 183.113144 0.104 188.10733 0.164 199.064224 0.653 199.07431 0.524 199.108017 100.0 199.151733 0.572 199.164276 0.256 204.101196 0.131 256.129333 0.18 257.165588 0.977 261.161591 0.116 264.135681 0.105 282.145599 1.098 285.160675 0.439 289.15564 0.424 300.156494 0.553 306.182007 5.2 306.222717 0.141 342.182007 0.341 358.212158 0.205 368.197662 0.648 386.149048 0.12 386.208405 7.319 390.203033 0.184 403.234802 2.604 443.229706 0.457 459.257843 0.162 469.244415 0.773 486.271179 0.365 487.255615 3.28 487.336761 0.118 504.28183 5.459 END IONS BEGIN IONS TITLE=CCMSLIB00010149380 PEPMASS=513.206 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=MCE-DRUG NAME=Talmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 INCHIAUX=ZMELOYOKMZBMRB-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149380 SCANS=19656 42.033951 0.076 43.017925 0.339 44.049583 0.059 47.753483 0.103 50.015179 0.072 51.022987 2.061 52.018276 0.059 53.038616 0.198 55.003456 0.05 56.013111 0.345 57.013527 0.288 57.024319 0.1 58.065117 0.334 59.029148 0.078 61.007339 0.149 63.02293 0.19 65.038666 0.069 66.033844 0.048 72.04435 1.101 72.760658 0.213 72.765778 0.187 72.983932 0.152 74.015137 0.145 75.022934 6.871 75.994865 0.46 76.018166 0.103 76.030716 0.121 77.002174 0.24 77.038574 0.882 78.033829 0.128 78.046394 0.324 83.029121 0.701 84.044388 0.117 86.015114 1.262 87.010498 0.064 87.022942 18.089001 87.025368 0.22 89.038574 0.114 90.046295 0.069 91.054237 1.144 92.0494 0.07 95.049149 2.41 96.044418 0.199 96.983963 0.061 98.015091 0.059 98.096367 0.097 99.022926 0.754 100.018196 0.247 100.030769 0.267 101.038605 4.687 102.033852 0.376 102.046402 5.566 102.049461 0.066 103.041618 0.123 103.054253 0.12 105.033539 0.08 105.044724 0.386 108.984001 0.215 109.044777 3.599 112.007416 0.059 112.018211 0.06 113.026077 0.091 113.03849 0.128 113.107292 0.054 114.033821 0.176 115.01786 0.161 115.041634 0.061 115.054291 0.081 119.049171 2.467 120.044411 0.327 120.981483 0.057 120.983963 3.03 122.999611 2.066 125.015205 0.049 126.033897 0.189 127.041672 2.22 128.046677 0.048 128.0495 6.774 128.051865 0.077 129.010086 0.083 129.044754 2.208 129.057312 3.822 130.040009 0.379 130.06514 0.169 131.072952 0.116 132.044434 0.546 134.999649 1.558 136.007462 0.565 137.015335 1.109 138.010544 0.091 139.005936 0.06 139.018433 0.064 140.0495 0.221 141.021027 0.07 141.102203 1.539 142.028671 0.055 142.06517 0.11 143.036713 0.109 143.072922 0.15 144.044495 0.157 146.060089 0.902 147.994873 0.155 149.002701 0.056 149.015305 0.069 149.708237 0.085 149.713013 0.106 149.715393 0.282 149.718124 0.181 149.723404 0.086 149.730667 0.049 150.046371 0.203 150.994568 0.413 152.061996 0.13 153.069901 0.074 154.040009 0.277 154.065201 0.065 155.036514 0.045 155.06044 0.053 156.030594 0.066 156.034683 0.085 156.036835 0.308 156.044403 41.558998 156.05191 0.247 156.054092 0.137 156.068375 0.051 157.052261 0.098 157.076126 0.063 158.060211 0.078 160.039368 0.841 161.047195 0.062 162.01059 1.001 163.005798 0.085 163.018417 1.163 164.026245 3.123 165.034225 0.053 165.070007 0.298 166.041794 0.16 166.077805 0.138 167.013412 0.824 167.085617 0.059 168.021057 0.053 168.04451 0.239 169.064758 0.076 169.076172 0.158 171.091782 0.116 173.52179 0.113 173.524261 0.216 173.526794 0.101 176.026627 0.053 176.06218 0.11 176.997787 0.186 177.034195 0.225 177.069916 0.07 178.041946 0.521 178.049957 0.131 178.077805 0.136 179.013321 0.122 179.085571 0.07 180.021347 0.213 180.080963 0.263 181.028885 0.046 181.088715 0.073 182.03688 0.142 182.096512 0.061 183.091965 0.075 184.099686 0.108 185.071106 0.385 186.055191 0.062 189.070023 0.073 190.005539 9.199 190.016129 0.115 190.077698 0.127 190.972824 0.155 190.997101 0.051 191.003036 0.285 191.013321 45.674 191.016556 0.534 191.021301 0.25 191.02359 0.273 191.02655 0.109 191.037064 0.091 191.044586 0.159 191.053909 0.199 191.073135 0.098 192.017166 0.061 192.021164 6.318 192.044983 0.074 192.080902 0.118 193.02919 0.069 193.08873 0.671 194.036865 0.429 194.096497 0.361 195.008255 0.151 199.086807 0.179 200.094513 0.072 202.077957 0.141 203.013367 0.177 203.037231 0.135 203.073059 0.144 203.0858 0.094 203.988037 0.084 204.020996 0.072 204.045074 0.481 204.080917 0.905 204.093277 0.081 205.088745 0.679 205.101242 0.077 206.037064 0.334 206.096634 0.611 207.008347 0.134 207.068237 0.141 207.104446 0.362 208.016174 0.081 210.031952 1.122 214.050201 0.288 218.000458 0.149 218.060822 0.316 219.032272 0.134 219.068542 0.942 219.105103 0.047 219.966064 0.162 220.000092 0.055 220.003525 0.145 220.006104 0.104 220.016144 26.641001 220.026199 0.144 220.028717 0.143 220.032639 0.064 220.036102 0.758 220.039917 1.213 220.057739 0.096 220.066956 0.193 220.076065 0.103 220.112198 0.373 221.120178 0.192 221.145096 0.393 222.127975 0.607 223.003372 4.948 223.026962 0.061 224.070969 0.121 226.050186 0.11 226.086578 0.052 227.081635 0.119 234.05574 0.049 235.063522 3.6 236.011139 0.979 237.078659 0.503 238.051041 0.1 238.086197 0.082 247.099518 0.063 248.011047 3.412 248.034515 0.15 248.107224 0.727 249.091385 0.098 250.086365 0.643 251.094101 0.32 263.058319 6.889 264.102356 0.185 266.081421 0.066 266.086761 0.068 266.090088 0.128 266.117676 4.813 271.056244 0.214 290.117615 0.174 290.95462 0.205 290.976807 0.7 290.992126 0.592 291.053375 100.0 291.113251 0.447 291.130463 0.718 291.152222 0.276 291.173676 0.121 292.056915 0.179 300.059326 0.888 308.12851 7.192 399.090973 0.331 513.20636 3.718 END IONS BEGIN IONS TITLE=CCMSLIB00010149381 PEPMASS=513.206 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=MCE-DRUG NAME=Talmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 INCHIAUX=ZMELOYOKMZBMRB-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149381 SCANS=19657 43.018009 0.108 57.024319 0.1 58.065098 0.136 72.044334 1.101 72.760658 0.213 72.765778 0.187 83.029114 0.109 98.096405 0.097 109.044777 3.599 127.041985 0.107 141.102219 1.539 156.044754 0.368 160.039398 0.254 164.026169 0.13 166.04158 0.132 167.013336 0.173 173.52356 0.206 177.034241 0.097 178.041992 0.354 180.08136 0.183 184.099762 0.103 190.005478 6.825 190.972824 0.155 191.01326 28.062 191.016556 0.534 191.044586 0.159 191.053909 0.199 192.021072 2.733 193.088821 0.671 194.036896 0.324 194.096436 0.361 199.086716 0.147 203.988037 0.084 204.044983 0.429 205.088608 0.619 206.037048 0.267 206.096909 0.159 207.06778 0.107 207.104492 0.283 210.03215 0.218 214.050217 0.288 218.000351 0.149 218.060898 0.221 219.068466 0.942 219.966064 0.162 220.016068 26.641001 220.036102 0.758 220.057739 0.096 220.066956 0.193 220.112045 0.373 221.120132 0.175 221.145096 0.393 222.128006 0.607 223.003281 1.711 224.071182 0.121 227.081329 0.101 235.063492 3.6 236.011093 0.879 237.078613 0.282 238.051453 0.1 248.011002 3.412 248.034332 0.15 248.10733 0.688 249.09169 0.098 250.086212 0.481 251.093857 0.204 263.058289 6.889 264.102753 0.181 266.086761 0.068 266.090088 0.128 266.117645 4.813 271.056244 0.214 290.117401 0.174 290.95462 0.205 290.976807 0.7 290.992126 0.592 291.053345 100.0 291.113251 0.447 291.130463 0.718 291.152222 0.276 291.173676 0.121 292.056915 0.179 300.059326 0.888 308.128571 7.192 399.090973 0.331 513.20636 3.718 END IONS BEGIN IONS TITLE=CCMSLIB00010149382 PEPMASS=513.206 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=MCE-DRUG NAME=Talmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 INCHIAUX=ZMELOYOKMZBMRB-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149382 SCANS=19658 43.018009 0.282 58.065098 0.356 72.044334 2.561 83.029114 0.287 98.096405 0.255 109.044754 9.444 127.041985 0.28 141.102249 0.297 156.044754 0.966 160.039398 0.666 164.026169 0.341 166.04158 0.347 167.013336 0.453 173.524475 0.529 177.034241 0.254 178.041992 0.928 180.08136 0.479 184.099762 0.271 190.005478 17.908001 190.972824 0.408 191.01326 73.632004 191.044586 0.416 191.053909 0.521 192.021072 7.17 193.088821 1.76 194.036896 0.85 194.096436 0.947 199.086716 0.385 204.044983 1.126 205.088608 1.625 206.037048 0.701 206.096909 0.417 207.06778 0.281 207.104492 0.741 210.03215 0.571 214.050217 0.756 218.000351 0.392 218.060898 0.579 219.068466 2.472 219.966064 0.426 220.016068 69.903999 220.036102 1.99 220.057739 0.252 220.066956 0.505 220.112045 0.98 221.120132 0.46 222.128006 1.592 223.003281 4.49 224.071182 0.317 227.081329 0.266 235.063492 9.447 236.011093 2.306 237.078613 0.739 238.051453 0.262 248.011002 8.952 248.034332 0.393 248.107239 1.805 249.09169 0.258 250.086212 1.261 251.093857 0.536 263.058289 18.077999 264.102753 0.475 266.090088 0.337 266.117584 12.63 271.056244 0.562 290.117126 0.455 290.976471 0.598 290.991882 0.454 291.053162 100.0 291.112915 0.557 291.129913 0.715 300.058655 0.511 END IONS BEGIN IONS TITLE=CCMSLIB00010149383 PEPMASS=513.206 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=MCE-DRUG NAME=Talmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 INCHIAUX=ZMELOYOKMZBMRB-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149383 SCANS=19659 72.044395 1.101 72.760628 0.213 72.765778 0.187 109.044846 1.38 141.102356 1.325 173.523193 0.206 191.016556 0.534 203.988037 0.084 220.0159 0.126 221.145203 0.393 248.107452 0.554 263.05777 0.11 266.086761 0.068 266.117798 2.092 290.117859 0.097 290.954193 0.205 290.976746 0.7 290.992188 0.592 291.053345 100.0 291.112915 0.447 291.130615 0.718 291.152222 0.276 291.173676 0.121 292.056915 0.179 300.059265 0.888 308.128479 6.492 399.090698 0.331 513.204285 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010149384 PEPMASS=513.206 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=MCE-DRUG NAME=Talmapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 INCHIAUX=ZMELOYOKMZBMRB-DLBZAZTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149384 SCANS=19660 57.024319 0.209 72.044167 0.722 72.760719 0.204 109.044693 0.709 141.102097 3.224 173.522827 0.302 191.016556 0.486 221.144989 0.742 266.117889 0.618 290.955475 0.222 290.977112 0.694 291.053497 100.0 291.11441 0.416 291.130554 0.707 300.059631 1.188 308.128632 15.062 399.091278 0.654 513.206482 7.787 END IONS BEGIN IONS TITLE=CCMSLIB00010149385 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149385 SCANS=19661 41.011627 0.473 41.013439 0.45 44.979408 0.659 48.681591 0.318 51.022961 0.227 53.038548 0.256 55.054222 10.391 56.04953 0.456 57.057362 1.064 59.689396 0.31 59.990265 0.376 63.02293 0.876 67.513008 0.264 68.979317 0.847 72.08062 30.621 72.084534 0.482 75.022865 0.675 84.985474 1.026 89.038536 1.349 90.033798 1.188 91.054153 0.153 92.979332 0.251 95.049011 0.149 100.00898 0.218 101.038567 0.218 102.033745 0.674 102.04641 0.458 103.041588 0.516 104.049477 0.372 106.052513 0.232 106.99498 0.362 116.049469 0.862 117.044701 1.018 118.994957 0.309 119.04908 0.298 120.044296 0.635 127.041451 0.176 128.0495 0.446 129.044693 1.524 130.039948 0.816 130.052551 0.348 133.010681 0.468 134.005875 1.93 140.049545 0.148 142.052597 0.331 143.060349 0.354 144.055618 1.966 145.010651 1.548 146.00589 5.914 146.018463 0.69 147.013702 3.583 148.008942 0.17 149.70639 0.239 149.710403 0.158 149.713516 0.648 149.715942 1.344 149.718445 0.606 149.721024 0.21 149.725586 0.193 149.731857 0.145 151.02121 0.237 152.016464 0.212 154.039932 0.292 154.062729 0.461 155.047821 0.286 155.060394 0.292 156.055618 0.506 157.063416 0.241 159.001099 0.333 159.013687 0.172 160.021576 1.615 161.016815 16.868 170.005951 0.487 171.001236 3.24 171.06662 0.19 172.021698 0.38 172.050568 0.168 173.016968 1.427 173.029449 0.317 173.517944 0.465 173.522339 0.702 173.524902 0.698 173.526901 0.276 173.527924 0.49 174.000961 0.211 174.024719 1.086 182.058868 0.455 186.012146 1.89 187.027374 0.152 187.032547 11.141 188.027771 19.132 189.011795 0.162 189.035614 1.194 190.01947 0.2 191.027512 0.192 195.065308 0.916 197.045898 0.183 198.012131 0.194 200.027756 0.301 213.011841 0.594 214.007172 2.168 215.038818 3.201 216.022873 0.358 218.038254 0.165 226.056107 0.239 227.05162 0.15 228.022736 0.28 236.105698 0.189 241.079956 0.155 242.049911 0.271 243.033691 4.447 243.057556 0.359 244.041733 0.384 253.054443 0.21 253.067017 0.249 254.06221 0.498 261.04425 0.503 269.013153 0.176 269.085846 0.8 269.975494 0.702 269.992035 0.417 270.03772 0.218 270.044678 100.0 270.06192 0.278 270.078156 0.314 270.112396 0.665 296.024078 5.601 298.063293 0.248 321.080475 0.238 324.091461 3.524 350.081787 0.273 369.112976 24.965 438.123505 15.805 537.191223 11.023 END IONS BEGIN IONS TITLE=CCMSLIB00010149386 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149386 SCANS=19662 41.011318 0.473 41.013439 0.45 48.681591 0.318 53.038548 0.256 55.054214 10.391 56.04953 0.456 57.057362 1.064 59.689396 0.31 67.513008 0.264 72.080612 30.621 72.084534 0.482 154.062729 0.461 161.018005 0.287 173.017288 0.598 173.517944 0.465 173.5215 0.702 173.529007 0.49 187.032608 6.758 188.02774 6.67 195.065308 0.916 213.011398 0.237 214.007309 0.744 215.039001 2.723 242.049667 0.271 243.033798 4.447 243.057709 0.359 244.041733 0.384 269.085876 0.8 269.975494 0.702 269.992035 0.417 270.044769 100.0 270.078156 0.314 270.112396 0.665 296.024231 5.601 324.091431 3.524 350.081787 0.273 369.113098 24.965 438.123535 15.805 537.191223 11.023 END IONS BEGIN IONS TITLE=CCMSLIB00010149387 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149387 SCANS=19663 53.038548 0.256 55.05426 10.391 56.04953 0.456 57.057362 1.064 67.513008 0.264 72.080719 27.155001 72.084534 0.482 154.062729 0.461 161.018005 0.287 173.017288 0.598 173.521103 0.599 187.032608 6.758 188.02774 6.67 195.065308 0.916 213.011398 0.237 214.007309 0.744 215.039001 2.723 242.049667 0.271 243.033798 4.447 243.057709 0.359 244.041733 0.384 269.085876 0.8 269.975494 0.702 269.992035 0.417 270.044769 100.0 270.112305 0.665 296.024323 5.601 324.091431 3.524 350.081787 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010149388 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149388 SCANS=19664 41.011337 0.809 41.013428 0.643 48.681591 0.544 55.054115 5.332 72.080559 52.428001 173.517944 0.796 173.521896 1.201 270.044739 100.0 270.078156 0.538 270.112518 0.689 296.024109 5.58 324.091522 1.395 369.113098 40.09 438.123505 27.061001 537.191406 1.352 END IONS BEGIN IONS TITLE=CCMSLIB00010149389 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149389 SCANS=19665 41.011292 1.545 41.013451 1.804 55.053993 2.566 59.689396 1.242 72.080475 44.402 173.521408 2.304 173.529007 1.961 270.044739 26.594 296.024078 3.168 369.113098 100.0 438.123535 48.473999 537.191162 44.153999 END IONS BEGIN IONS TITLE=CCMSLIB00010149390 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149390 SCANS=19666 53.038548 0.256 55.054287 10.391 56.04953 0.456 57.057362 1.064 67.513008 0.264 72.080757 27.155001 72.084534 0.482 154.062729 0.461 161.018005 0.287 173.017288 0.598 173.520493 0.485 187.032639 6.758 188.027832 6.67 195.065308 0.916 213.011398 0.237 214.007309 0.744 215.039001 2.723 242.049667 0.271 243.033798 4.447 243.057709 0.359 244.041733 0.384 269.085876 0.8 269.975494 0.702 269.992035 0.417 270.044769 100.0 270.112305 0.665 296.024292 5.601 324.091339 3.524 350.081787 0.273 END IONS BEGIN IONS TITLE=CCMSLIB00010149391 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149391 SCANS=19667 41.011337 0.809 41.013428 0.643 48.681591 0.544 55.054123 5.332 72.080566 52.428001 173.521896 1.201 270.044708 100.0 270.112518 0.689 296.023956 5.58 324.091522 1.395 369.113037 40.09 438.123413 27.061001 537.191406 1.352 END IONS BEGIN IONS TITLE=CCMSLIB00010149392 PEPMASS=537.191 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=MCE-DRUG NAME=CKD-516 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC INCHI=InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1 INCHIAUX=UKKRUIXIDCWALA-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149392 SCANS=19668 41.011292 1.545 41.013451 1.804 55.053993 2.566 59.689396 1.242 72.080467 44.402 173.529007 1.961 270.044708 26.594 296.024078 3.168 369.113007 100.0 438.123474 48.473999 537.190918 44.153999 END IONS BEGIN IONS TITLE=CCMSLIB00010149393 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149393 SCANS=19669 41.038628 2.274 43.017929 8.039 45.033554 4.299 50.01503 2.353 51.022896 1.904 53.038513 4.102 55.017738 3.171 55.05418 11.465 57.033455 4.235 57.069805 1.99 59.049088 32.263 63.022888 2.241 65.038475 9.228 67.054131 64.056 69.033409 64.337997 69.06974 9.828 71.04908 8.737 73.064796 5.405 77.038399 4.515 78.046371 1.574 79.054092 36.243 80.049171 2.821 81.033348 2.782 81.069771 60.855 82.065163 1.943 83.049103 5.449 83.085403 5.433 85.064705 7.645 87.043976 10.652 89.038544 3.236 91.054085 40.209 93.069794 40.652 94.064857 2.811 95.049065 61.084999 95.085449 43.686001 97.028442 2.51 97.06469 5.579 98.05999 5.051 99.044106 4.121 99.080383 20.875999 101.05957 4.295 102.046402 1.792 103.054031 4.482 105.044533 3.393 105.069824 41.423 107.049049 4.282 107.085442 17.565001 108.044426 2.986 109.064812 12.3 109.101135 30.160999 110.059952 6.336 113.059715 100.0 115.054184 11.168 117.069786 6.029 119.049263 3.278 119.085457 20.979 121.028114 2.092 121.064812 10.0 121.101135 23.957001 122.059608 2.302 123.080452 12.736 123.116867 9.384 126.046356 1.898 126.054977 4.668 127.075455 16.576 128.06192 4.775 129.069656 6.64 130.077759 1.673 131.085571 9.784 133.064743 13.366 133.101196 15.063 135.080322 3.684 135.116882 9.76 137.096176 24.4 138.055023 9.029 139.054184 1.698 141.069763 3.127 142.077515 4.355 143.073776 1.91 143.085556 9.166 145.086029 71.302002 145.100998 14.72 147.116867 19.502001 148.075562 1.929 149.096115 1.91 149.132599 6.119 149.68631 0.949 149.693497 0.936 149.700912 1.418 149.704803 2.373 149.70874 2.769 149.712601 4.33 149.715927 4.038 149.720108 4.08 149.723648 2.787 149.728226 2.58 149.732071 1.369 149.735535 1.043 149.739151 0.984 149.746552 0.922 150.046463 3.834 150.05484 0.899 151.054214 1.174 151.075424 68.524002 151.112167 4.395 151.148178 3.379 152.062057 14.798 153.069885 2.629 154.050064 5.095 154.065063 1.604 155.085358 2.968 156.093643 2.541 157.101212 8.005 159.080856 1.841 159.116913 8.5 160.075668 2.775 161.096573 3.893 161.132614 48.606998 163.075043 1.952 163.148193 2.7 166.049774 2.061 169.101593 3.392 171.117111 6.012 173.096817 2.85 173.132919 5.34 173.516113 3.679 173.521545 1.684 173.523773 6.006 173.526733 4.402 173.531357 3.814 173.533981 2.194 175.112183 3.631 175.148483 6.067 176.070526 2.325 177.127457 2.144 178.086349 2.072 179.094391 9.95 179.143387 18.304001 181.101959 1.898 182.044617 2.01 183.117172 2.007 184.060532 2.867 184.112961 2.048 185.096329 2.823 185.132904 4.936 186.091415 2.075 186.127914 1.995 187.111862 4.059 187.148438 11.502 189.164078 20.521 191.106888 5.317 193.122696 4.236 197.13298 2.516 197.153671 5.443 199.111877 6.423 199.14827 18.583 201.164169 5.166 202.07782 1.678 202.122681 3.62 203.179718 83.424004 211.148987 2.376 212.107742 3.192 213.164383 6.699 214.123322 5.246 215.107224 2.664 217.159164 20.923 218.117279 2.442 221.190399 41.617001 228.102951 3.074 230.117935 7.048 231.174667 5.857 232.133789 6.829 235.170776 2.439 239.144653 2.102 239.179459 2.149 240.101807 3.618 244.109589 2.704 246.112534 2.381 248.129044 2.916 249.185379 13.817 258.112946 10.11 274.107574 6.642 275.11615 2.527 276.123596 51.859001 277.131653 3.333 279.211456 4.111 292.119019 3.104 294.134155 17.344 297.222137 4.599 315.232269 9.237 333.242523 35.712002 360.179871 3.135 406.185791 2.615 412.212891 2.505 608.35614 3.229 626.36731 2.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149394 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149394 SCANS=19670 43.018066 2.036 50.01503 2.353 51.022881 1.904 53.038467 4.102 55.017712 3.171 55.054085 11.465 57.03344 4.235 57.069748 1.99 59.049072 32.263 65.038414 9.228 67.054077 64.056 69.033401 64.337997 69.069717 9.828 71.049065 8.737 73.064796 5.405 77.03833 4.515 79.054062 36.243 80.049171 2.821 81.033318 2.782 81.069763 60.855 82.065163 1.943 83.049103 5.449 83.085403 5.433 85.064682 7.645 87.043961 10.652 91.054062 40.209 93.069778 40.652 94.064857 2.811 95.049049 61.084999 95.085411 43.686001 97.028442 2.51 97.06469 5.579 98.05999 5.051 99.044106 4.121 99.080383 20.875999 101.05957 4.295 103.053947 4.482 105.044533 3.393 105.069809 41.423 107.049049 4.282 107.085426 17.565001 108.044426 2.986 109.064812 12.3 109.101135 30.160999 110.059952 6.336 113.059715 100.0 115.054077 3.309 117.069725 6.029 119.049263 3.278 119.085457 20.979 121.028114 2.092 121.064812 10.0 121.101135 23.957001 122.059608 2.302 123.080475 12.736 123.116867 9.384 126.054977 4.668 127.075455 16.576 128.061874 4.775 129.069611 6.64 131.085571 9.784 133.064758 13.366 133.101212 15.063 135.080322 3.684 135.116898 9.76 137.096176 24.4 138.055023 9.029 141.069763 3.127 142.077515 4.355 143.073776 1.91 143.085556 9.166 145.086029 71.302002 145.100876 14.72 147.116898 19.502001 148.075562 1.929 149.096115 1.91 149.132599 6.119 149.711548 3.015 149.719986 4.04 149.723007 2.787 151.075424 68.524002 151.112167 4.395 151.148178 3.379 154.050064 5.095 155.085358 2.968 156.093643 2.541 157.101212 8.005 159.080856 1.841 159.116913 8.5 160.075668 2.775 161.096573 3.893 161.132614 48.606998 163.075043 1.952 163.148193 2.7 166.049774 2.061 169.101593 3.392 171.117111 6.012 173.096817 2.85 173.132919 5.34 173.516113 3.679 173.52359 5.827 173.526886 4.402 173.531357 3.814 173.533981 2.194 175.112183 3.631 175.148483 6.067 176.070526 2.325 177.127457 2.144 178.086349 2.072 179.094391 9.95 179.143387 18.304001 181.101959 1.898 182.044617 2.01 183.117172 2.007 184.060532 2.867 184.112961 2.048 185.096329 2.823 185.132904 4.936 186.091415 2.075 186.127914 1.995 187.111862 4.059 187.148438 11.502 189.164078 20.521 191.106888 5.317 193.122696 4.236 197.13298 2.516 197.153671 5.443 199.111877 6.423 199.14827 18.583 201.164169 5.166 202.122681 3.62 203.179749 83.424004 211.148987 2.376 212.107742 3.192 213.164383 6.699 214.123322 5.246 215.107224 2.664 217.159164 20.923 218.117279 2.442 221.190399 41.617001 228.102951 3.074 230.117935 7.048 231.174667 5.857 232.133789 6.829 235.170776 2.439 239.144653 2.102 239.179459 2.149 240.101807 3.618 244.109589 2.704 246.112534 2.381 248.129044 2.916 249.185379 13.817 258.112946 10.11 274.107574 6.642 275.11615 2.527 276.123596 51.859001 277.131653 3.333 279.211456 4.111 292.119019 3.104 294.134155 17.344 297.222137 4.599 315.232269 9.237 333.242523 35.712002 360.179871 3.135 406.185791 2.615 412.212891 2.505 608.35614 3.229 626.36731 2.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149395 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149395 SCANS=19671 50.01503 3.673 51.022881 2.973 53.038467 6.404 55.017712 4.95 55.054085 17.899 57.033371 6.611 57.069748 3.106 59.048969 50.367001 65.038414 14.407 67.054001 100.0 69.033279 94.644997 69.069649 15.343 71.048988 13.64 73.064659 5.908 77.03833 7.049 79.054001 56.580002 80.049171 4.404 81.033051 4.343 81.069664 95.002998 82.065163 3.033 83.049034 8.507 83.08522 6.805 85.064476 11.364 87.043831 16.629999 91.054016 62.771999 93.069672 63.463001 94.064857 4.388 95.048927 87.116997 95.085312 68.198997 97.028503 3.137 97.064568 8.709 98.059853 5.81 99.08017 15.416 101.05938 4.023 103.053947 6.998 105.044533 5.297 105.069717 64.667999 107.048981 6.684 107.085289 27.233 108.044426 4.662 109.064644 14.754 109.101006 22.306 110.059814 9.892 113.059547 21.225 115.054077 5.165 117.069725 9.412 119.049263 5.117 119.085373 32.751999 121.028114 3.266 121.064598 11.382 121.101013 25.487 122.059608 3.594 123.080414 7.687 123.116692 3.851 126.05481 6.37 127.075157 5.591 128.061874 7.455 129.069611 10.365 131.085495 15.274 133.064651 11.684 133.101089 22.570999 135.079926 2.96 135.116776 12.551 138.054672 6.147 141.069763 4.881 142.077515 6.799 143.073776 2.982 143.085541 14.31 145.087906 3.304 145.101105 22.98 147.116669 21.009001 148.075562 3.011 149.723007 4.35 151.075134 4.366 154.050049 3.547 155.085358 4.634 156.093643 3.967 157.10112 11.004 159.080856 2.874 159.116898 7.566 160.075638 4.331 161.132538 32.493999 169.101608 5.295 171.117081 7.861 173.52359 9.098 173.531616 5.954 176.070526 3.63 186.091415 3.239 187.148682 4.238 189.164108 3.332 199.111847 10.028 212.10788 3.731 218.117279 3.812 END IONS BEGIN IONS TITLE=CCMSLIB00010149396 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149396 SCANS=19672 43.018066 2.036 57.033581 1.983 59.049191 20.367001 67.054245 22.757999 69.033478 64.337997 69.069962 2.839 71.049141 7.053 73.064888 5.405 79.054276 7.703 81.033691 1.957 81.06987 41.757 83.049255 2.417 83.085503 5.433 85.064835 7.645 87.044098 7.382 91.054337 6.291 93.069908 23.204 95.049133 61.084999 95.085526 30.219 97.028389 2.51 97.064873 3.622 98.060097 5.051 99.044106 4.121 99.08049 20.875999 101.059715 4.295 105.069992 16.632 107.049202 1.851 107.085526 17.565001 109.064903 12.3 109.101204 30.160999 110.060181 3.913 113.059738 100.0 119.085541 14.327 121.06488 10.0 121.101219 23.957001 123.080521 12.736 123.116966 9.384 126.055122 4.668 127.0755 16.576 131.085693 5.505 133.064835 13.366 133.101318 15.063 135.080536 3.684 135.117035 9.76 137.096176 21.155001 138.055115 9.029 143.085587 4.79 145.086044 66.324997 145.100952 12.612 147.11702 19.502001 149.096115 1.91 149.13266 6.119 151.075455 68.524002 151.112274 4.395 151.148178 3.379 154.050064 5.095 157.101364 8.005 159.117035 8.5 160.075729 1.824 161.096573 3.893 161.132645 48.606998 163.075043 1.952 163.148193 2.7 166.049774 2.061 169.101578 2.769 171.117142 6.012 173.096817 2.85 173.132812 5.34 173.516434 3.679 173.526886 4.402 175.112183 3.631 175.148575 6.067 177.127457 2.144 178.086349 2.072 179.094528 9.95 179.143387 18.304001 181.101959 1.898 182.044617 2.01 183.117172 2.007 184.060532 2.867 184.112961 2.048 185.096329 2.823 185.132904 4.936 186.127914 1.995 187.111862 4.059 187.148468 11.502 189.164185 20.521 191.106903 5.317 193.122696 4.236 197.13298 2.516 197.153748 5.382 199.111938 4.636 199.148346 18.583 201.164169 5.166 202.122681 3.62 203.17981 83.424004 211.148987 2.376 212.107651 3.192 213.164307 6.699 214.123352 5.246 215.107224 2.664 217.159225 20.923 221.190567 16.099001 228.102951 3.074 230.118164 7.048 231.174789 5.47 232.133774 6.829 239.144653 2.102 239.179459 2.149 240.101807 3.618 244.109589 2.704 246.112534 2.381 248.129044 2.916 249.185806 6.081 258.113037 10.11 274.107483 6.468 275.11615 2.527 276.123718 41.387001 277.131653 3.333 279.211609 4.111 294.134003 7.984 297.222046 4.553 315.232239 5.222 333.242828 8.598 END IONS BEGIN IONS TITLE=CCMSLIB00010149397 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149397 SCANS=19673 59.049183 9.698 67.054291 5.65 69.033485 32.456001 71.049133 2.911 79.054207 3.575 81.069862 19.004 83.08551 2.977 85.064812 3.475 87.044128 3.05 93.069916 11.568 95.049118 25.433001 95.085533 11.464 99.080391 9.594 101.059525 2.725 105.069984 4.047 107.085533 5.981 109.064911 5.037 109.101135 16.344 113.059715 70.878998 119.085533 7.129 121.065193 3.004 121.101151 8.231 123.080345 3.217 123.116798 9.186 127.0755 8.345 133.064713 4.95 133.101196 7.193 135.116776 4.273 137.096176 30.252001 138.055191 4.124 145.085953 88.401001 145.099747 4.526 147.11702 6.994 149.132477 3.82 149.711548 3.738 149.719986 5.008 151.075378 57.938999 151.11203 4.712 157.101044 3.351 159.116638 3.966 161.132645 22.565001 171.117065 3.294 173.133118 3.694 173.515717 3.736 173.530991 3.233 173.533981 2.72 175.148331 4.8 179.093887 3.272 179.143387 10.773 187.148239 5.778 189.163879 13.483 191.106842 3.633 193.122681 4.886 197.153595 6.748 199.148117 13.724 203.179672 100.0 213.164536 4.549 214.12323 2.541 217.159088 22.997 221.190338 51.598 230.117538 5.1 231.174545 7.261 232.13382 5.46 235.170776 3.024 249.185181 17.129999 258.112793 9.234 274.107666 8.234 276.123505 64.295998 279.211212 3.172 292.119019 3.849 294.134247 21.503 297.222229 5.702 315.2323 11.453 333.242462 44.276001 360.179871 3.887 406.185791 3.242 412.212891 3.106 608.35614 4.003 626.36731 3.623 END IONS BEGIN IONS TITLE=CCMSLIB00010149398 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149398 SCANS=19674 50.01503 3.673 51.022881 2.973 53.038467 6.404 55.017712 4.95 55.054085 17.899 57.033371 6.611 57.069748 3.106 59.048969 50.367001 65.038414 14.407 67.054001 100.0 69.033279 94.644997 69.069649 15.343 71.048988 13.64 73.064659 5.908 77.03833 7.049 79.054001 56.580002 80.049171 4.404 81.033051 4.343 81.069664 95.002998 82.065163 3.033 83.049034 8.507 83.08522 6.805 85.064476 11.364 87.043831 16.629999 91.054016 62.771999 93.069672 63.463001 94.064857 4.388 95.048927 87.116997 95.085312 68.198997 97.028503 3.137 97.064568 8.709 98.059853 5.81 99.08017 15.416 101.05938 4.023 103.053947 6.998 105.044533 5.297 105.069717 64.667999 107.048981 6.684 107.085289 27.233 108.044426 4.662 109.064644 14.754 109.101006 22.306 110.059814 9.892 113.059547 21.225 115.054077 5.165 117.069725 9.412 119.049263 5.117 119.085373 32.751999 121.028114 3.266 121.064598 11.382 121.101013 25.487 122.059608 3.594 123.080414 7.687 123.116692 3.851 126.05481 6.37 127.075157 5.591 128.061874 7.455 129.069611 10.365 131.085495 15.274 133.064651 11.684 133.101089 22.570999 135.079926 2.96 135.116776 12.551 138.054672 6.147 141.069763 4.881 142.077515 6.799 143.073776 2.982 143.085541 14.31 145.087906 3.304 145.101105 22.98 147.116669 21.009001 148.075562 3.011 151.075134 4.366 154.050049 3.547 155.085358 4.634 156.093643 3.967 157.10112 11.004 159.080856 2.874 159.116898 7.566 160.075638 4.331 161.132538 32.493999 169.101608 5.295 171.117081 7.861 173.531616 5.954 176.070526 3.63 186.091415 3.239 187.148682 4.238 189.164108 3.332 199.111847 10.028 212.10788 3.731 218.117279 3.812 END IONS BEGIN IONS TITLE=CCMSLIB00010149399 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149399 SCANS=19675 43.018066 2.036 57.033581 1.983 59.049198 20.367001 67.054268 22.757999 69.033501 64.337997 69.069962 2.839 71.049141 7.053 73.064888 5.405 79.054276 7.703 81.033691 1.957 81.069893 41.757 83.049255 2.417 83.085503 5.433 85.064835 7.645 87.044098 7.382 91.054337 6.291 93.069939 23.204 95.049149 61.084999 95.085533 30.219 97.028389 2.51 97.064873 3.622 98.060097 5.051 99.044106 4.121 99.080505 20.875999 101.059715 4.295 105.069992 16.632 107.049202 1.851 107.085579 17.565001 109.064896 12.3 109.101227 30.160999 110.060181 3.913 113.059753 100.0 119.085609 14.327 121.06488 10.0 121.101234 23.957001 123.080521 12.736 123.116966 9.384 126.055122 4.668 127.0755 16.576 131.085693 5.505 133.064835 13.366 133.101318 15.063 135.080536 3.684 135.117035 9.76 137.096191 21.155001 138.055115 9.029 143.085587 4.79 145.08606 66.324997 145.100952 12.612 147.11705 19.502001 149.096115 1.91 149.13266 6.119 151.07547 68.524002 151.112274 4.395 151.148178 3.379 154.050064 5.095 157.101364 8.005 159.117035 8.5 160.075729 1.824 161.096573 3.893 161.13266 48.606998 163.075043 1.952 163.148193 2.7 166.049774 2.061 169.101578 2.769 171.117142 6.012 173.096817 2.85 173.132812 5.34 173.516434 3.679 175.112183 3.631 175.148575 6.067 177.127457 2.144 178.086349 2.072 179.094528 9.95 179.143341 18.304001 181.101959 1.898 182.044617 2.01 183.117172 2.007 184.060532 2.867 184.112961 2.048 185.096329 2.823 185.132904 4.936 186.127914 1.995 187.111862 4.059 187.148468 11.502 189.164078 20.521 191.106903 5.317 193.122696 4.236 197.13298 2.516 197.153748 5.382 199.111938 4.636 199.148407 18.583 201.164169 5.166 202.122681 3.62 203.17981 83.424004 211.148987 2.376 212.107651 3.192 213.164307 6.699 214.123352 5.246 215.107224 2.664 217.15921 20.923 221.190567 16.099001 228.102951 3.074 230.118164 7.048 231.174789 5.47 232.133774 6.829 239.144653 2.102 239.179459 2.149 240.101807 3.618 244.109589 2.704 246.112534 2.381 248.129044 2.916 249.185806 6.081 258.113037 10.11 274.107483 6.468 275.11615 2.527 276.123657 41.387001 277.131653 3.333 279.211609 4.111 294.134003 7.984 297.222046 4.553 315.232239 5.222 333.242828 8.598 END IONS BEGIN IONS TITLE=CCMSLIB00010149400 PEPMASS=770.447 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=MCE-DRUG NAME=selamectin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O INCHI=InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 INCHIAUX=AFJYYKSVHJGXSN-XHKIUTQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149400 SCANS=19676 59.049183 9.698 67.054291 5.65 69.033485 32.456001 71.049133 2.911 79.054207 3.575 81.069862 19.004 83.08551 2.977 85.064812 3.475 87.044128 3.05 93.069916 11.568 95.049118 25.433001 95.085533 11.464 99.080391 9.594 101.059525 2.725 105.069984 4.047 107.085533 5.981 109.064911 5.037 109.101135 16.344 113.059715 70.878998 119.085533 7.129 121.065193 3.004 121.101151 8.231 123.080345 3.217 123.116798 9.186 127.0755 8.345 133.064713 4.95 133.101196 7.193 135.116776 4.273 137.096176 30.252001 138.055191 4.124 145.085953 88.401001 145.099747 4.526 147.11702 6.994 149.132477 3.82 149.711548 3.738 151.075378 57.938999 151.11203 4.712 157.101044 3.351 159.116638 3.966 161.132645 22.565001 171.117065 3.294 173.133118 3.694 173.515717 3.736 173.533981 2.72 175.148331 4.8 179.093887 3.272 179.143387 10.773 187.148239 5.778 189.163879 13.483 191.106842 3.633 193.122681 4.886 197.153595 6.748 199.148117 13.724 203.179672 100.0 213.164536 4.549 214.12323 2.541 217.159088 22.997 221.190338 51.598 230.117538 5.1 231.174545 7.261 232.13382 5.46 235.170776 3.024 249.185181 17.129999 258.112793 9.234 274.107666 8.234 276.123505 64.295998 279.211212 3.172 292.119019 3.849 294.134247 21.503 297.222229 5.702 315.2323 11.453 333.242462 44.276001 360.179871 3.887 406.185791 3.242 412.212891 3.106 608.35614 4.003 626.36731 3.623 END IONS BEGIN IONS TITLE=CCMSLIB00010149401 PEPMASS=255.145 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=MCE-DRUG NAME=PIMONIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1 INCHI=InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2 INCHIAUX=WVWOOAYQYLJEFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149401 SCANS=19677 41.026142 0.048 41.038658 1.101 42.033897 3.555 43.017818 0.18 44.049515 2.166 51.022984 0.124 52.030823 0.276 53.002262 0.058 53.038605 0.331 54.010021 0.056 54.033852 0.26 55.017822 0.218 55.02903 0.134 55.041637 0.094 55.054237 7.671 55.057217 0.16 56.013107 0.195 56.049469 1.767 57.033421 0.386 57.057266 0.119 57.069881 0.114 58.065056 0.146 63.784134 0.175 63.788414 0.152 65.038582 0.123 67.041595 0.397 67.054192 0.808 68.036789 0.734 68.049461 2.322 69.008217 0.209 69.044624 0.785 69.05719 0.1 69.069817 3.191 70.065056 9.776 70.069595 0.159 72.044464 0.09 74.060013 0.118 78.033882 0.061 79.041679 0.523 79.054176 0.53 80.049416 1.739 81.044617 1.489 81.057274 0.504 81.069809 0.525 82.039917 0.227 82.052452 1.458 82.065079 0.742 83.023972 0.115 83.060318 0.118 83.072891 0.827 84.031715 1.158 84.080734 4.102 85.088539 0.646 86.059906 0.176 86.096352 1.511 91.054153 0.157 93.057358 0.082 93.069855 0.042 94.06514 3.561 95.049202 0.099 95.06044 0.241 95.072998 0.053 95.08551 0.413 96.019188 0.211 96.044426 0.273 96.05558 0.308 96.08075 8.779 96.087288 0.119 97.026878 0.156 97.03965 0.653 97.088478 0.142 98.035019 0.093 98.047737 0.102 98.088295 0.249 98.09639 100.0 98.099388 0.589 98.102852 1.278 98.107872 1.269 98.111069 0.858 98.11573 0.401 98.119743 0.162 98.124168 0.138 100.07563 0.15 105.069832 0.054 107.06031 0.735 108.05558 0.144 108.068291 0.315 108.080925 0.157 109.039658 0.28 109.088623 0.274 110.071266 0.312 110.096359 0.485 111.055359 0.379 111.104408 0.136 112.050652 0.092 112.112061 0.162 114.029816 1.046 114.091522 0.11 120.055756 0.098 122.071243 0.157 122.096451 0.784 123.055389 2.142 124.062943 0.127 124.090561 0.271 124.10675 0.177 124.112144 51.841999 124.114288 0.246 124.116486 0.247 124.120697 0.883 124.123528 0.04 124.128822 0.512 124.133247 0.468 124.139519 0.173 125.07093 0.232 125.120033 0.176 126.091431 2.211 126.127769 0.28 128.10704 6.289 136.050797 0.102 138.066055 0.112 138.091568 0.214 139.074097 0.107 140.081955 0.223 140.107178 0.479 142.122787 4.743 149.714035 0.066 149.716644 0.085 152.082077 0.445 154.098099 0.13 164.118637 0.144 166.097961 0.412 168.113953 0.087 170.056366 0.411 173.521454 0.121 176.950806 0.092 180.11348 0.292 181.120087 0.075 182.092911 0.18 192.149536 0.117 208.145096 2.292 255.064621 0.165 255.082489 0.59 255.095001 0.348 255.145615 82.958 255.195786 0.545 255.20842 0.649 255.226776 0.236 255.243698 0.095 255.260971 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010149402 PEPMASS=255.145 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=MCE-DRUG NAME=PIMONIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1 INCHI=InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2 INCHIAUX=WVWOOAYQYLJEFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149402 SCANS=19678 41.03862 1.101 42.033844 2.199 43.017818 0.18 44.049473 2.166 53.03854 0.331 54.033806 0.26 55.017792 0.218 55.02903 0.134 55.041637 0.094 55.054176 6.24 55.057217 0.16 56.013054 0.195 56.049404 1.767 57.033421 0.386 57.057243 0.119 57.069813 0.105 58.065056 0.146 63.784134 0.175 63.788414 0.152 67.041542 0.397 67.054108 0.808 68.036789 0.734 68.049377 1.868 69.008179 0.209 69.044609 0.785 69.05719 0.1 69.069748 3.191 70.06501 9.776 70.069595 0.159 72.044449 0.09 74.059975 0.118 79.0541 0.53 80.04937 1.739 81.044617 1.489 81.057152 0.297 81.069763 0.525 82.039917 0.227 82.052452 1.458 82.065018 0.742 83.023972 0.115 83.060318 0.118 83.072853 0.827 84.031715 1.158 84.080711 4.102 85.088539 0.646 86.059906 0.176 86.096352 1.511 91.054092 0.157 94.065079 2.82 95.060448 0.241 95.085457 0.413 96.019188 0.211 96.055565 0.308 96.080704 8.779 96.087288 0.119 97.026878 0.156 97.03965 0.653 97.088478 0.142 98.035019 0.093 98.047737 0.102 98.088295 0.249 98.096352 100.0 98.10289 1.278 98.107872 1.269 98.111069 0.858 98.11573 0.401 98.119743 0.162 98.124168 0.138 100.075562 0.15 107.06031 0.735 108.05558 0.144 108.068291 0.315 108.081062 0.098 109.039658 0.28 109.08857 0.274 110.071266 0.312 110.096359 0.485 111.055359 0.379 111.104408 0.136 112.050652 0.092 112.112061 0.162 114.029816 1.046 114.091522 0.11 120.055756 0.098 122.071243 0.157 122.096428 0.784 123.055397 2.142 124.062943 0.127 124.090561 0.271 124.112152 51.841999 124.120895 0.883 124.128822 0.512 124.133247 0.468 124.139519 0.173 125.07093 0.232 125.120033 0.176 126.091431 2.211 126.127769 0.28 128.107056 6.289 136.050797 0.102 138.066055 0.112 138.091568 0.214 139.074097 0.107 140.081955 0.223 140.107178 0.479 142.122818 4.743 152.082077 0.445 154.098099 0.13 164.118637 0.144 166.097961 0.412 168.113953 0.087 170.056366 0.411 173.521454 0.121 176.950806 0.092 180.11348 0.292 181.120087 0.075 182.092911 0.18 192.149536 0.117 208.145096 2.292 255.064621 0.165 255.082489 0.59 255.095001 0.348 255.145615 82.958 255.195786 0.545 255.20842 0.649 255.226776 0.236 255.243698 0.095 255.260971 0.077 END IONS BEGIN IONS TITLE=CCMSLIB00010149403 PEPMASS=255.145 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=MCE-DRUG NAME=PIMONIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1 INCHI=InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2 INCHIAUX=WVWOOAYQYLJEFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149403 SCANS=19679 41.038601 1.26 42.033829 2.518 43.017803 0.206 44.049465 2.481 53.038506 0.379 54.033806 0.297 55.017742 0.169 55.02903 0.153 55.041637 0.108 55.054173 7.147 55.057217 0.184 56.013054 0.224 56.0494 2.024 57.033424 0.442 57.057243 0.136 57.069813 0.121 58.065018 0.167 67.041519 0.455 67.054115 0.925 68.036781 0.84 68.04937 2.14 69.008179 0.239 69.044609 0.899 69.05719 0.115 69.06974 3.655 70.065002 11.197 70.069595 0.182 72.044449 0.103 74.059975 0.135 79.054092 0.607 80.049362 1.991 81.044601 1.705 81.057137 0.34 81.069763 0.601 82.039833 0.213 82.052444 1.67 82.065002 0.85 83.023972 0.131 83.060318 0.135 83.072853 0.947 84.0317 1.327 84.080696 4.699 85.088554 0.74 86.059891 0.202 86.096329 1.595 91.054092 0.18 94.065071 3.23 95.060432 0.277 95.085464 0.473 96.019264 0.242 96.05555 0.352 96.080696 10.055 96.087288 0.137 97.026878 0.179 97.039574 0.416 97.088493 0.11 98.096329 100.0 98.102943 1.259 98.107895 1.141 98.111061 0.893 98.115677 0.388 98.119743 0.186 100.075562 0.172 107.060326 0.842 108.055351 0.139 108.068352 0.26 108.081062 0.112 109.039619 0.321 109.088554 0.314 110.071243 0.346 110.096306 0.53 111.055328 0.434 111.104492 0.13 112.112106 0.135 114.029793 1.197 120.05584 0.112 122.07135 0.18 122.096428 0.898 123.055321 0.816 124.090477 0.176 124.112122 32.568001 124.12088 0.595 124.133102 0.275 124.13929 0.104 125.070641 0.115 126.091316 0.577 126.127769 0.179 128.107025 7.203 138.066116 0.103 139.074097 0.123 140.082031 0.235 140.107208 0.241 142.122772 1.797 152.081894 0.454 164.118652 0.15 166.098114 0.247 180.113159 0.109 208.145004 0.471 255.14621 0.167 END IONS BEGIN IONS TITLE=CCMSLIB00010149404 PEPMASS=255.145 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=MCE-DRUG NAME=PIMONIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1 INCHI=InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2 INCHIAUX=WVWOOAYQYLJEFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149404 SCANS=19680 63.784134 0.212 63.788414 0.183 84.080879 0.196 86.096443 0.472 96.080765 0.324 98.096504 16.805 98.102333 0.308 108.055687 0.13 110.096031 0.094 120.05584 0.09 123.05542 0.983 124.112228 18.554001 125.071075 0.13 125.120087 0.172 126.091499 1.759 128.107254 0.678 138.091629 0.226 140.107101 0.385 142.122864 1.434 168.113953 0.105 170.056473 0.15 173.521454 0.145 176.950806 0.111 181.120087 0.091 182.092667 0.184 208.144928 2.192 255.064621 0.199 255.082489 0.711 255.095001 0.42 255.145569 100.0 255.195786 0.658 255.20842 0.782 255.226776 0.284 255.243698 0.115 255.260971 0.093 END IONS BEGIN IONS TITLE=CCMSLIB00010149405 PEPMASS=255.145 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=MCE-DRUG NAME=PIMONIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1 INCHI=InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2 INCHIAUX=WVWOOAYQYLJEFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149405 SCANS=19681 41.0387 0.274 42.033897 0.615 43.017849 0.095 44.049488 0.671 53.038639 0.119 55.017826 0.218 55.054192 1.667 56.049416 0.797 57.033413 0.237 58.065094 0.143 67.041573 0.352 67.054092 0.339 68.036812 0.276 68.049385 0.623 69.044601 0.535 69.069756 1.269 70.065033 3.541 79.054115 0.186 80.049377 1.513 81.044647 0.53 81.057198 0.106 81.069763 0.269 82.039986 0.227 82.05246 1.179 82.065048 0.379 83.072853 0.319 84.031738 0.663 84.080727 1.899 85.088509 0.42 86.059929 0.139 86.096344 1.511 94.065109 1.093 95.060463 0.178 95.085449 0.274 96.019058 0.126 96.055618 0.107 96.080719 5.502 97.039688 0.653 97.08847 0.142 98.035019 0.093 98.047737 0.102 98.088295 0.249 98.096352 100.0 98.102959 1.278 98.107849 1.269 98.111069 0.858 98.115776 0.401 98.124168 0.138 107.060272 0.361 108.055687 0.144 108.068245 0.315 109.039734 0.137 109.088608 0.149 110.071281 0.312 110.096466 0.485 111.055389 0.365 111.10434 0.136 112.050652 0.092 112.11203 0.162 114.029839 0.918 114.091522 0.11 120.055611 0.095 122.071106 0.115 122.09642 0.592 123.055412 2.142 124.062943 0.127 124.090607 0.271 124.112144 51.841999 124.120911 0.883 124.128822 0.512 124.133324 0.468 124.139633 0.173 125.070984 0.232 125.119995 0.176 126.091408 2.211 126.127769 0.28 128.107056 4.698 136.050797 0.102 138.065994 0.112 138.091522 0.214 140.081879 0.223 140.107208 0.479 142.122833 4.743 152.08223 0.445 154.098099 0.13 164.118622 0.144 166.097885 0.412 170.056335 0.411 180.113586 0.292 182.093109 0.18 192.149536 0.117 208.145233 2.292 255.146347 4.991 END IONS BEGIN IONS TITLE=CCMSLIB00010149406 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149406 SCANS=19682 41.026112 0.188 42.03392 0.577 44.049564 0.194 51.023022 0.093 53.038624 0.125 54.033901 0.258 56.049534 2.365 57.013554 0.173 63.022945 0.471 65.038635 1.224 66.033875 0.368 67.017914 0.209 67.054291 0.38 69.069893 0.357 70.06514 1.688 70.769341 0.265 70.772324 0.156 72.080788 0.557 74.015129 0.184 74.060059 1.592 75.02298 0.304 80.049553 0.307 81.013535 0.226 81.069908 0.656 83.02916 0.312 86.015129 0.178 87.022964 0.648 88.075752 0.261 89.038597 0.199 91.054291 0.122 92.049545 0.465 93.069893 0.356 94.021362 0.105 94.065186 0.373 95.049118 0.128 95.085426 0.897 98.015144 0.619 98.096451 0.174 99.02298 0.495 100.075729 9.438 104.049561 0.227 105.013504 0.211 105.057404 0.342 105.070053 0.313 106.065201 0.186 107.029266 0.442 107.085526 0.684 108.044472 0.334 109.007401 0.12 109.101082 0.509 110.015129 0.311 110.060112 0.285 111.022987 0.566 113.038689 0.183 114.091408 1.057 116.04953 0.274 117.057358 0.217 118.065208 0.153 119.08564 0.422 119.999481 0.185 120.044518 0.293 121.007347 0.108 121.101082 0.485 122.015182 0.869 122.040169 0.546 123.010368 0.435 123.023018 0.479 123.117134 0.238 124.01825 0.418 126.091385 1.735 129.013565 0.244 131.029205 0.461 131.999512 0.148 133.007462 0.199 133.044937 0.398 133.052307 0.136 133.101395 0.492 134.040298 0.172 134.060181 0.448 135.023026 0.159 135.047989 0.243 135.117142 0.531 136.055862 0.307 137.038681 0.337 138.033936 0.102 138.04628 0.095 139.054413 0.209 140.049591 0.2 143.118088 0.474 144.03717 0.162 144.102036 10.051 146.015213 0.495 146.040207 0.98 146.06015 0.19 147.022964 0.139 147.048065 0.108 147.116989 0.453 148.055817 1.801 149.038818 0.237 149.687531 0.121 149.696838 0.131 149.704575 0.195 149.70845 0.517 149.710831 0.098 149.713776 0.44 149.716034 0.506 149.718811 0.599 149.723419 0.143 149.726639 0.235 149.730713 0.252 149.75116 0.108 150.03511 1.863 150.046539 0.399 152.062149 0.269 153.070007 0.232 157.044983 0.998 158.040192 0.625 159.060623 0.694 160.05571 0.553 161.038788 1.29 161.128647 20.405001 161.131729 0.244 162.035202 0.148 162.046585 0.472 162.05513 0.321 162.071564 0.122 163.042984 0.13 163.054489 1.729 164.050018 0.725 165.070084 0.294 166.021774 0.107 166.065338 0.521 167.029434 0.129 168.037247 1.356 169.044983 0.191 169.064911 0.208 170.052872 0.564 171.035568 0.996 171.048111 0.197 171.060623 0.357 172.03093 0.168 172.055954 1.432 173.038971 0.16 173.051117 0.281 173.521042 0.653 173.523758 0.589 173.525681 0.367 173.527252 0.11 173.530243 0.364 174.035095 0.618 174.071457 0.108 175.041992 0.247 176.050842 0.177 177.05835 0.322 178.065674 0.193 179.029404 0.239 180.037292 0.198 180.08107 0.538 181.045074 2.668 182.040329 0.622 182.052917 0.886 183.06073 4.708 184.055984 1.314 185.063812 7.334 186.034302 0.188 186.059113 0.125 186.071609 2.577 187.041992 0.252 187.055649 1.159 187.066864 0.335 187.108017 1.984 188.049881 2.548 189.046173 5.434 189.057587 0.845 189.164154 0.345 190.065414 2.014 191.060699 0.131 191.073181 0.353 192.037201 1.012 192.068558 0.333 193.032516 0.159 193.045029 0.251 193.076004 0.12 194.052856 0.224 194.060394 0.423 195.048157 1.345 196.055984 1.745 196.068542 0.263 197.051117 0.508 197.063782 0.554 198.071564 1.447 199.041992 1.474 199.066788 0.228 199.079498 0.376 200.050568 0.572 200.08725 2.309 201.058777 0.518 202.054047 0.165 202.066559 0.838 203.179733 0.49 204.05603 0.132 205.076035 0.099 206.040421 0.749 206.084152 0.238 207.048187 0.214 207.092178 0.474 207.174881 0.778 208.056076 1.702 209.063889 9.385 210.059219 0.279 210.071747 8.815 211.05571 0.302 211.067017 1.841 211.079514 0.55 212.051025 0.269 212.074844 1.596 212.087372 0.726 212.090317 0.228 213.058823 0.838 213.082611 0.283 213.09549 0.193 214.066727 6.813 215.061966 0.394 215.074615 0.158 216.06868 0.213 217.076889 0.138 217.195801 0.334 218.060791 0.672 219.048294 1.18 220.056137 0.851 221.051346 0.179 221.190964 0.24 222.059158 0.509 222.07196 0.166 223.066681 0.118 224.075134 0.528 225.058838 0.154 225.082657 0.635 226.06691 0.83 226.090576 0.494 227.098419 4.349 228.056015 0.349 228.082382 2.125 229.077438 0.09 235.067062 0.189 235.086914 0.731 236.07486 1.661 237.058792 0.214 237.082687 4.325 238.052643 0.145 238.066727 19.211 238.081085 0.1 238.090149 1.056 239.061935 1.543 239.074738 0.155 239.09845 0.164 240.069885 3.407 240.081726 0.119 242.061905 0.262 253.07753 0.778 254.085587 0.562 255.093231 14.822 255.101196 0.116 263.081787 0.129 265.077942 0.348 266.06192 0.126 266.085449 0.172 268.06485 0.596 282.993317 0.233 283.014893 0.638 283.031006 0.519 283.061981 1.28 283.069763 0.461 283.073425 0.347 283.08136 0.174 283.088348 100.0 283.102997 0.319 283.106598 0.544 283.111542 0.164 283.147125 0.615 283.161652 0.801 283.181915 0.239 284.09201 0.107 356.141022 1.35 425.199188 0.529 425.379395 0.219 443.209442 8.902 443.389771 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010149407 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149407 SCANS=19683 67.054298 0.38 69.069893 0.357 70.769341 0.265 74.06002 0.566 81.069908 0.656 93.069893 0.356 95.085426 0.897 100.075737 2.587 105.070053 0.313 107.085526 0.684 109.101082 0.509 114.091385 0.399 119.08564 0.422 120.044556 0.225 121.101082 0.485 123.117134 0.238 126.091385 1.672 133.101395 0.492 134.060181 0.394 135.117142 0.531 143.118088 0.474 144.102051 6.241 147.116989 0.453 150.035095 0.6 161.128677 20.405001 173.52037 0.653 173.525223 0.367 173.530243 0.364 183.060776 0.243 186.071442 0.964 187.108063 1.984 189.046249 3.69 189.164154 0.345 196.056 0.259 198.071442 0.401 200.051239 0.293 200.087189 1.296 202.066757 0.607 203.179733 0.49 207.092422 0.282 207.174881 0.778 209.064285 0.238 210.071869 2.664 212.090317 0.228 214.066772 5.099 217.195801 0.334 218.061676 0.307 221.190964 0.24 224.075516 0.441 226.067444 0.367 227.098465 3.338 228.082413 1.326 235.086823 0.69 237.082703 2.442 238.066788 15.736 238.089264 0.711 240.070053 2.148 242.061996 0.262 253.077454 0.299 254.086121 0.497 255.093323 14.822 265.078217 0.348 268.064941 0.596 282.993317 0.233 283.014893 0.638 283.031006 0.519 283.061707 1.28 283.088409 100.0 283.147125 0.615 283.161652 0.801 283.181915 0.239 356.141052 1.35 425.199188 0.529 425.379395 0.219 443.209442 8.902 443.389771 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010149408 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149408 SCANS=19684 67.054298 0.689 69.069893 0.647 74.06002 1.026 81.069908 1.189 93.069893 0.646 95.085426 1.626 100.075729 4.691 105.070053 0.567 107.085526 1.241 109.101212 0.922 114.091385 0.724 119.08564 0.766 120.044556 0.409 121.101082 0.879 126.091393 2.605 133.101395 0.893 134.060181 0.714 135.117142 0.962 144.102051 11.317 147.116989 0.821 150.035095 1.088 161.128891 3.928 173.52037 1.184 183.060776 0.44 186.071442 1.748 189.046249 6.691 189.1642 0.399 196.056 0.47 198.071442 0.728 200.051239 0.531 200.087189 2.349 202.066757 1.1 207.092422 0.511 209.064285 0.431 210.071869 4.83 212.090317 0.414 214.066772 9.245 218.061676 0.557 224.075516 0.799 226.067444 0.665 227.098465 6.052 228.082413 2.404 235.086823 1.252 237.082703 4.428 238.066788 28.534 238.089264 1.29 240.070053 3.895 242.061996 0.476 253.077454 0.541 254.086121 0.901 255.093323 26.875999 265.078217 0.632 268.064941 1.081 283.014648 0.686 283.03241 0.535 283.088501 100.0 283.161346 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010149409 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149409 SCANS=19685 70.769341 0.265 100.07576 0.707 109.100769 0.212 123.117134 0.238 126.091354 1.672 143.117874 0.419 144.10202 2.188 161.128571 20.405001 173.525162 0.341 173.529465 0.311 187.107895 1.39 189.163635 0.345 203.179565 0.49 207.174561 0.778 217.195389 0.281 282.993317 0.233 283.014526 0.638 283.02951 0.465 283.088196 100.0 283.146912 0.615 283.161835 0.801 283.181915 0.239 356.140686 1.35 443.208344 0.647 END IONS BEGIN IONS TITLE=CCMSLIB00010149410 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149410 SCANS=19686 100.075729 0.376 126.091461 0.786 143.118271 0.667 144.102219 0.567 161.128754 24.246 173.525269 0.517 173.530914 0.512 187.108185 2.792 189.164963 0.299 203.179932 0.609 207.175247 0.97 217.196136 0.47 221.190964 0.337 283.015564 0.649 283.031555 0.73 283.061707 1.801 283.088654 100.0 283.147614 0.346 283.161591 0.619 356.141479 1.508 425.199188 0.744 425.379395 0.308 443.209534 12.531 443.389771 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010149411 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149411 SCANS=19687 67.054298 0.689 69.069893 0.647 74.06002 1.026 81.069908 1.189 93.069893 0.646 95.085426 1.626 100.075729 4.691 105.070053 0.567 107.085526 1.241 109.101212 0.922 114.091385 0.724 119.08564 0.766 120.044556 0.409 121.101082 0.879 126.091408 2.605 133.101395 0.893 134.060181 0.714 135.117142 0.962 144.102051 11.317 147.116989 0.821 150.035095 1.088 161.128891 3.928 183.060776 0.44 186.071548 1.748 189.046249 6.691 189.1642 0.399 196.056 0.47 198.071442 0.728 200.051239 0.531 200.087219 2.349 202.066757 1.1 207.092422 0.511 209.064285 0.431 210.07193 4.83 212.090317 0.414 214.066849 9.245 218.061676 0.557 224.075516 0.799 226.067444 0.665 227.098572 6.052 228.08255 2.404 235.087234 1.252 237.082855 4.428 238.066849 28.534 238.089096 1.29 240.070053 3.895 242.061996 0.476 253.077454 0.541 254.086121 0.901 255.093445 26.875999 265.078217 0.632 268.064941 1.081 283.014648 0.686 283.03241 0.535 283.088593 100.0 283.161346 0.653 END IONS BEGIN IONS TITLE=CCMSLIB00010149412 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149412 SCANS=19688 70.769341 0.265 100.07576 0.707 109.100769 0.212 123.117134 0.238 126.091377 1.672 143.117874 0.419 144.10202 2.188 161.128601 20.405001 173.525162 0.341 187.107956 1.39 189.163635 0.345 203.179565 0.49 207.174561 0.778 217.195389 0.281 282.993317 0.233 283.014526 0.638 283.02951 0.465 283.088165 100.0 283.146912 0.615 283.161926 0.801 283.181915 0.239 356.140625 1.35 443.208344 0.647 END IONS BEGIN IONS TITLE=CCMSLIB00010149413 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=452105-23-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3ccc(F)cc23)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1 INCHIAUX=CTNPALGJUAXMMC-PMFHANACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149413 SCANS=19689 100.075729 0.376 126.091461 0.786 143.118271 0.667 144.102219 0.567 161.128723 24.246 173.525269 0.517 187.108154 2.792 189.164963 0.299 203.179932 0.609 207.175156 0.97 217.196136 0.47 221.190964 0.337 283.015564 0.649 283.031555 0.73 283.061676 1.801 283.088623 100.0 283.147614 0.346 283.161591 0.619 356.141479 1.508 425.199188 0.744 425.379395 0.308 443.209534 12.531 443.389771 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010149414 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149414 SCANS=19690 42.033924 27.160999 44.049564 1.752 51.023006 2.12 53.038666 1.317 55.017914 0.759 57.027637 0.894 63.022968 2.688 65.038612 3.97 74.015053 0.624 76.030792 0.493 77.03862 1.86 78.046432 3.374 79.054253 17.832001 89.038612 3.579 90.046471 1.497 91.054268 23.299 92.062088 0.66 93.069923 1.483 95.049194 12.178 102.046455 1.332 103.054291 8.504 104.049522 1.357 104.06208 5.03 105.033554 0.889 105.044807 2.2 105.069923 4.84 106.065178 63.507999 106.068459 0.905 107.049194 20.811001 107.085587 1.25 109.064865 1.156 115.054298 21.68 116.062103 4.753 117.069931 9.594 118.041367 1.814 118.065331 1.962 119.049225 4.762 119.085602 16.976999 120.057053 2.213 120.080849 98.771004 120.083031 0.909 120.085831 0.579 120.090874 0.76 121.064865 8.356 122.072701 1.649 126.046471 2.461 127.054337 1.483 128.062103 16.490999 129.069946 4.334 130.065231 1.121 131.049225 11.046 131.073059 1.715 132.057053 11.481 132.08078 6.147 133.052231 0.438 133.064896 3.643 134.060104 0.64 134.072723 5.362 135.044144 7.545 135.068039 0.539 135.080475 2.13 142.041367 0.527 143.049225 2.71 143.060364 0.354 144.057083 9.09 145.06488 10.233 146.06015 12.987 146.072754 10.699 147.044067 0.519 147.067932 0.36 147.080536 41.362 147.083237 0.596 148.075821 14.998 149.059875 3.274 149.096405 0.446 149.710541 0.652 149.713867 1.941 149.716934 2.041 149.720596 0.696 149.722946 0.433 150.046677 0.515 150.067688 14.281 150.091461 1.011 151.039062 0.697 151.075516 7.494 152.062149 0.746 153.051224 1.892 155.060455 3.536 157.076218 2.774 158.072784 6.305 159.041977 3.896 159.044281 4.102 159.068024 0.811 159.080704 14.022 160.075867 3.084 161.059937 3.776 161.083755 19.297001 162.055176 0.888 162.067856 1.268 162.091568 0.382 163.054367 0.417 163.063004 0.419 163.075577 4.163 164.043488 0.495 164.083466 10.279 165.051208 1.146 165.070236 1.132 165.091217 55.646 165.107559 0.758 166.09938 1.181 170.052872 0.649 173.060043 0.387 173.522873 1.644 173.525635 2.098 173.531006 1.138 174.067871 12.163 174.091644 1.831 175.07576 31.684999 175.099091 1.659 176.062347 0.972 176.070847 2.41 176.083618 7.453 177.051147 0.395 177.078751 1.125 177.091385 26.871 177.102646 36.369999 178.077957 1.77 178.086487 2.629 178.099167 10.815 179.107086 5.19 180.062225 1.771 183.04184 0.52 185.057526 0.742 187.054443 0.864 187.060806 3.654 188.083649 1.107 189.070114 2.013 189.091293 45.380001 190.077896 0.711 190.086426 1.045 190.088425 0.812 190.099182 100.0 191.067108 0.673 191.085815 0.787 191.094254 0.501 192.102264 7.203 200.062256 0.969 200.068497 6.269 206.118103 6.157 267.138 0.936 303.100769 1.38 305.078888 0.804 305.116028 1.134 311.143951 0.802 317.115326 0.395 331.152313 1.093 334.119019 1.994 336.134003 0.861 337.141815 1.1 348.135529 0.611 349.142273 14.566 351.157288 2.318 364.154419 1.021 365.161133 26.370001 454.200439 6.005 482.194489 0.824 513.237671 31.291 END IONS BEGIN IONS TITLE=CCMSLIB00010149415 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149415 SCANS=19691 42.033882 1.337 57.027637 0.905 79.054092 2.087 91.054184 5.017 103.05455 1.152 105.069763 1.616 106.06514 64.299004 107.049126 1.071 115.054245 1.681 117.069901 1.818 118.065506 1.987 119.08567 2.225 120.080864 100.0 120.090874 0.77 121.064873 2.448 131.049072 0.789 132.080765 6.223 133.064926 1.945 134.07312 0.77 135.080292 1.751 143.04924 1.377 144.057404 1.057 145.064804 1.377 146.072922 4.683 147.080627 9.412 148.075851 13.608 149.059937 1.373 150.067795 3.915 151.075516 7.587 153.051453 1.243 158.072937 3.173 159.04216 3.945 159.080841 13.73 160.075821 1.929 161.060013 2.969 161.083893 12.452 162.068008 0.958 163.075668 3.855 164.083588 10.407 165.091354 23.259001 165.107559 0.768 166.099564 1.196 173.525894 2.124 173.531006 1.152 174.068039 8.009 174.091705 1.492 175.075912 32.078999 175.098602 1.143 176.083817 7.017 177.091599 13.691 177.102661 36.821999 178.086227 0.955 178.099335 10.95 179.107086 5.255 185.057526 0.751 187.061066 2.92 188.084503 0.938 189.091553 39.817001 190.099365 72.536003 192.102417 7.293 200.068604 6.281 206.118347 6.233 267.138 0.947 303.100769 1.397 305.078888 0.814 305.116516 1.148 311.143951 0.812 331.152313 1.107 334.119019 2.019 336.134003 0.871 337.141815 1.114 348.135529 0.618 349.142273 14.747 351.157288 2.347 364.154419 1.033 365.161133 26.698 454.200439 6.08 482.194489 0.834 513.237671 31.681 END IONS BEGIN IONS TITLE=CCMSLIB00010149416 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149416 SCANS=19692 42.033882 1.337 79.054092 2.087 91.054184 5.017 103.05455 1.152 105.069763 1.616 106.065155 64.299004 107.049126 1.071 115.054245 1.681 117.069901 1.818 118.065506 1.987 119.08567 2.225 120.080879 100.0 121.064873 2.448 131.049072 0.789 132.080673 1.595 133.064926 1.945 134.07312 0.77 135.080292 1.751 143.04924 1.377 144.057404 1.057 145.064804 1.377 146.072922 4.683 147.080627 9.412 148.075897 13.608 149.059937 1.373 150.067795 3.915 151.075623 5.516 153.051453 1.243 158.072937 3.173 159.04216 3.945 159.080841 13.73 160.075821 1.929 161.060013 2.969 161.083893 12.452 162.068008 0.958 163.075668 3.855 164.083633 10.407 165.091431 14.553 166.099411 0.972 173.52655 2.124 174.068039 8.009 174.091705 1.492 175.075912 32.078999 175.098602 1.143 176.083847 7.017 177.091599 13.691 178.086227 0.955 178.099503 10.95 179.107117 4.06 187.061066 2.92 188.084503 0.938 189.091614 39.817001 190.099442 72.536003 192.102463 7.293 200.068695 6.281 206.118454 6.233 303.100769 1.397 305.078888 0.814 305.116516 1.148 334.119263 1.552 END IONS BEGIN IONS TITLE=CCMSLIB00010149417 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149417 SCANS=19693 91.054192 1.175 106.065071 30.997 120.080795 26.281 120.090874 1.219 132.080795 9.853 148.07579 13.374 151.075485 12.013 164.083069 1.292 165.091309 36.827 165.107559 1.216 166.099701 1.893 173.525024 2.544 176.083603 1.508 177.102692 58.303001 178.099152 12.16 179.107147 8.32 185.057526 1.189 189.091385 20.313999 190.099289 100.0 192.102356 6.876 200.068375 3.744 206.118103 3.943 267.138 1.5 311.143951 1.285 331.152313 1.752 334.118805 3.197 336.134003 1.38 337.141815 1.764 348.135529 0.979 349.142334 23.35 351.156769 3.717 364.154419 1.636 365.161194 42.271999 454.200592 9.627 482.194489 1.321 513.238342 9.925 END IONS BEGIN IONS TITLE=CCMSLIB00010149418 PEPMASS=513.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Almorexant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 INCHIAUX=DKMACHNQISHMDN-RPLLCQBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149418 SCANS=19694 57.027637 2.856 106.065231 6.173 120.080811 5.455 132.08075 4.684 148.075714 3.176 151.075226 3.795 165.091293 15.507 173.531006 3.638 177.10257 40.504002 178.098801 2.443 179.106506 2.556 189.091614 4.047 190.099213 25.639999 349.142181 26.013 351.158112 4.738 365.160919 31.325001 454.200134 10.886 513.237549 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149419 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149419 SCANS=19695 44.013248 0.263 44.979412 14.543 54.033855 0.837 56.049469 2.367 65.038414 0.811 70.065056 1.536 70.994926 11.695 72.080734 0.64 84.044334 1.949 86.005875 0.769 86.059891 0.615 88.075615 1.403 91.054092 20.129999 98.005821 100.0 98.012413 1.461 98.020645 0.962 98.060043 1.066 99.018845 4.367 100.075645 23.451 105.069878 1.145 113.034622 0.867 114.091209 1.589 115.032112 0.715 115.054092 1.863 116.016495 1.932 117.06987 11.608 120.080719 0.961 124.075157 0.613 127.050232 22.327999 128.062027 1.745 129.069946 3.651 131.085571 10.312 139.05011 0.571 140.052948 9.833 143.085632 2.823 149.71283 0.401 149.715469 3.043 149.718033 0.923 149.722412 0.372 157.101379 1.541 158.063538 0.251 160.112122 0.744 171.095276 3.577 173.516129 1.16 173.521591 1.2 173.524521 1.745 173.526962 0.487 173.530212 1.149 173.534485 0.566 186.037415 1.182 186.091797 0.786 188.053146 3.343 195.076675 0.623 197.092484 3.171 212.103256 0.72 214.119156 3.558 224.049484 0.761 250.160034 0.974 311.118896 0.769 332.148224 0.706 361.192535 0.909 367.180695 0.592 446.244263 1.1 448.260803 1.552 463.270844 0.799 491.2659 1.066 545.258667 1.212 562.285095 0.522 606.276001 9.266 776.359863 0.837 END IONS BEGIN IONS TITLE=CCMSLIB00010149420 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149420 SCANS=19696 44.97934 3.89 54.033817 0.823 56.049377 2.367 65.038414 0.811 70.064957 1.536 70.994843 11.695 72.080696 0.64 84.044312 1.949 86.005875 0.769 86.059891 0.615 88.075584 1.403 91.054092 20.129999 98.005775 100.0 98.012413 1.461 98.020645 0.962 98.060043 1.066 99.018822 4.367 100.075592 23.451 105.069878 1.145 113.034622 0.867 114.091209 1.589 115.032112 0.715 115.054092 1.863 116.016495 1.932 117.06987 11.608 120.080719 0.961 124.075157 0.613 127.050224 22.327999 128.062027 1.745 129.069946 3.651 131.085571 10.312 139.05011 0.571 140.052933 9.833 143.085632 2.823 157.101379 1.541 160.112122 0.744 171.095306 3.577 173.516129 1.16 173.521744 1.174 173.525787 1.671 173.530212 1.149 173.534485 0.566 186.037415 1.182 186.091797 0.786 188.053146 3.343 195.076675 0.623 197.09256 3.171 212.103256 0.72 214.119202 3.558 224.049484 0.761 250.160034 0.974 311.118896 0.769 332.148224 0.706 361.192535 0.909 367.180695 0.592 446.244263 1.1 448.260803 1.552 463.270844 0.799 491.2659 1.066 545.258667 1.212 562.285095 0.522 606.276001 9.266 776.359863 0.837 END IONS BEGIN IONS TITLE=CCMSLIB00010149421 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149421 SCANS=19697 98.005775 100.0 100.075584 36.004002 115.032112 3.488 116.016434 7.134 127.050354 4.371 140.052948 4.869 171.095413 17.455999 173.516144 5.213 197.092636 9.107 214.11908 17.364 311.118896 3.753 332.148224 3.444 361.192535 4.437 446.244263 5.369 448.260803 7.572 463.270844 3.899 491.2659 5.202 545.258667 5.915 562.285095 2.547 606.276367 6.65 END IONS BEGIN IONS TITLE=CCMSLIB00010149422 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149422 SCANS=19698 44.97934 3.89 54.033817 0.823 56.049377 2.367 65.038414 0.811 70.064957 1.536 70.994843 11.695 72.080696 0.64 84.044312 1.949 86.005875 0.769 86.059891 0.615 88.075584 1.403 91.054092 20.129999 98.005775 100.0 98.012413 1.461 98.020645 0.962 98.060043 1.066 99.018822 4.367 100.0756 23.451 105.069878 1.145 113.034622 0.867 114.091209 1.589 115.054092 1.863 116.016541 1.932 117.06987 11.608 120.080719 0.961 124.075157 0.613 127.050217 22.327999 128.062027 1.745 129.069946 3.651 131.085571 10.312 139.05011 0.571 140.052933 9.833 143.085632 2.823 157.101379 1.541 160.112122 0.744 173.525787 1.671 173.530579 0.698 186.037415 1.182 186.091797 0.786 188.053146 3.343 195.076675 0.623 197.092514 3.171 212.103256 0.72 214.119431 2.017 224.049484 0.761 250.160034 0.974 END IONS BEGIN IONS TITLE=CCMSLIB00010149423 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149423 SCANS=19699 171.094604 12.248 173.516129 12.522 173.534485 6.11 606.275269 100.0 776.359863 9.029 END IONS BEGIN IONS TITLE=CCMSLIB00010149424 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149424 SCANS=19700 98.005783 14.289 100.075577 19.153 171.09549 32.490002 173.521744 18.819 173.529999 18.417 367.180695 9.486 606.277039 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149425 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149425 SCANS=19701 44.979343 3.89 54.033817 0.823 56.049377 2.367 65.038414 0.811 70.064941 1.536 70.994835 11.695 72.080696 0.64 84.044319 1.949 86.005875 0.769 86.059891 0.615 88.075569 1.403 91.054092 20.129999 98.005768 100.0 98.012299 1.461 98.020645 0.962 98.060043 1.066 99.018822 4.367 100.075592 23.451 105.069878 1.145 113.034622 0.867 114.091209 1.589 115.054108 1.863 116.016502 1.932 117.069855 11.608 120.080666 0.961 124.075157 0.613 127.050209 22.327999 128.061935 1.745 129.069885 3.651 131.085571 10.312 139.05011 0.571 140.052917 9.833 143.085602 2.823 157.10141 1.541 160.112122 0.744 173.525787 1.671 186.037384 1.182 186.091797 0.786 188.053146 3.343 195.076675 0.623 197.092484 3.171 212.103256 0.72 214.119492 2.017 224.049484 0.761 250.160034 0.974 END IONS BEGIN IONS TITLE=CCMSLIB00010149426 PEPMASS=776.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cobicistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 INCHI=InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 INCHIAUX=ZCIGNRJZKPOIKD-CQXVEOKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149426 SCANS=19702 98.005768 12.298 100.075539 18.115999 171.095383 30.643999 173.529999 18.417 367.180695 9.486 606.277039 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149427 PEPMASS=150.077 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=MCE-DRUG NAME=1-Methyladenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c([nH]cn2)c1=N INCHI=InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) INCHIAUX=SATCOUWSAZBIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149427 SCANS=19703 40.018253 0.787 40.987309 0.101 42.033779 3.679 43.029148 2.631 44.979305 0.332 45.044643 0.277 45.987099 0.202 46.99493 0.721 48.990719 0.247 52.018196 0.547 53.997467 0.388 54.021286 2.632 54.03384 0.609 55.029057 7.595 55.032215 0.191 56.036926 0.654 57.044586 1.672 57.9347 0.205 58.93269 0.163 58.997818 0.074 59.060246 0.163 59.930107 0.841 60.993824 0.092 61.010517 0.721 61.927624 0.598 62.018322 0.901 62.989811 1.642 63.997753 0.113 64.014091 0.318 64.98555 0.202 65.01342 6.327 66.021248 1.557 67.029015 2.339 68.036888 0.274 69.044533 0.436 69.999077 0.274 75.999062 0.091 77.013397 0.367 78.013382 0.91 79.021042 0.859 79.029022 2.279 80.024338 0.119 81.017059 0.173 81.032135 1.313 81.044678 0.685 82.039886 5.075 82.979874 0.184 83.483765 0.154 84.959259 0.144 85.967102 0.092 90.995407 0.169 91.016495 0.093 91.029053 0.1 91.05426 0.07 91.9851 0.815 92.024292 5.184 92.485512 0.096 92.489021 1.98 92.989449 0.194 92.992889 0.35 93.032166 1.388 93.487785 0.276 94.039871 2.554 96.055519 0.748 100.000748 1.427 100.501129 0.165 100.50441 0.789 100.990433 0.078 100.999245 0.268 101.005722 0.198 101.494308 0.191 101.503174 0.185 101.99826 0.448 102.96981 0.118 106.039963 2.648 107.035194 0.287 108.01638 3.899 108.043037 11.522 108.046738 0.159 108.055672 0.857 108.516983 0.945 109.014877 0.723 109.04657 0.127 109.050873 26.809 109.055359 0.252 109.058136 0.16 112.050522 1.001 117.021858 0.173 119.030159 0.116 119.035217 20.969999 119.040283 0.144 119.045219 0.171 119.524597 0.274 120.980865 0.176 121.051041 0.241 123.066536 1.143 124.050591 0.674 126.489166 0.197 126.987709 0.372 130.506454 1.339 131.007217 0.192 131.505173 0.299 133.044968 0.118 133.050949 18.09 133.056763 0.128 134.04631 0.483 135.053986 2.253 135.993134 0.251 137.045929 2.098 138.018127 0.35 148.061981 0.197 149.721024 0.326 150.041061 0.191 150.049103 0.688 150.054794 0.478 150.077545 100.0 150.100082 0.625 150.105911 0.708 150.113937 0.288 150.122086 0.148 155.954544 0.267 157.952454 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010149428 PEPMASS=150.077 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=MCE-DRUG NAME=1-Methyladenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c([nH]cn2)c1=N INCHI=InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) INCHIAUX=SATCOUWSAZBIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149428 SCANS=19704 42.033768 3.679 43.029041 0.299 44.979229 0.332 45.044643 0.277 45.987099 0.202 46.994907 0.721 48.990719 0.247 52.018036 0.226 54.033733 0.406 55.028957 6.906 55.032215 0.191 57.044586 1.672 57.9347 0.205 58.932693 0.163 59.060246 0.163 59.930107 0.841 61.010502 0.721 61.927624 0.598 62.018322 0.901 62.989761 1.642 64.014091 0.318 64.98555 0.202 65.01329 0.261 67.028893 1.829 69.044533 0.436 78.01326 0.91 79.021034 0.859 79.028915 1.235 81.017059 0.173 81.032143 0.175 81.044601 0.685 82.039818 5.075 90.995407 0.169 91.984917 0.15 92.0242 3.58 92.489014 0.62 92.992874 0.35 93.032143 0.168 94.039864 2.554 96.055519 0.748 100.000725 1.427 100.504326 0.789 100.999115 0.268 101.005722 0.198 101.503174 0.185 101.998238 0.448 106.039925 1.967 107.035164 0.287 108.01638 3.899 108.042992 3.68 108.05584 0.583 108.516983 0.945 109.014877 0.723 109.050827 10.081 109.058136 0.16 112.050522 1.001 117.021858 0.173 119.03524 5.194 119.045219 0.171 119.524597 0.274 120.980865 0.176 121.051117 0.241 123.066536 1.143 124.050583 0.674 126.489166 0.197 126.987709 0.372 130.506454 1.339 131.007217 0.192 131.505173 0.299 133.050964 5.491 134.046448 0.379 135.053986 2.253 135.993134 0.251 137.045929 2.098 138.018127 0.35 148.061981 0.197 149.721024 0.326 150.041061 0.191 150.049103 0.688 150.054794 0.478 150.077545 100.0 150.100082 0.625 150.105911 0.708 150.113937 0.288 150.122086 0.148 155.954544 0.267 157.952454 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010149429 PEPMASS=150.077 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=MCE-DRUG NAME=1-Methyladenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c([nH]cn2)c1=N INCHI=InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) INCHIAUX=SATCOUWSAZBIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149429 SCANS=19705 42.033768 36.494999 43.029041 2.962 44.979229 3.291 45.044643 2.743 45.987099 2.005 46.994907 7.149 48.990719 2.451 52.018036 2.245 54.033733 4.029 55.028957 68.504997 55.032215 1.897 57.044586 16.583 57.9347 2.034 58.932693 1.622 59.060246 1.622 59.930107 8.342 61.010525 7.149 61.927624 5.932 62.018333 3.735 62.989758 16.284 64.014084 1.741 64.98555 2.003 65.01329 2.584 67.028893 18.148001 69.044533 4.33 78.013428 3.515 79.028915 12.248 81.032143 1.733 81.044601 6.798 82.039818 50.344002 90.995407 1.677 91.984917 1.491 92.0242 35.509998 92.489014 6.154 92.992874 3.476 93.032143 1.67 94.039848 25.337999 96.055519 7.425 100.000725 14.157 100.504257 7.828 100.999115 2.658 101.005722 1.966 101.503174 1.834 101.998238 4.444 106.039925 19.511 107.035164 2.85 108.042992 36.508999 108.05584 5.786 109.050819 100.0 109.058136 1.586 112.050522 9.928 119.03524 51.523998 119.045219 1.697 120.980865 1.745 121.051117 2.387 123.066536 11.34 124.050583 6.686 133.050949 54.470001 134.046448 3.76 135.054031 22.351 137.045929 20.809999 148.061981 1.955 150.077621 68.844002 END IONS BEGIN IONS TITLE=CCMSLIB00010149430 PEPMASS=150.077 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=MCE-DRUG NAME=1-Methyladenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c([nH]cn2)c1=N INCHI=InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) INCHIAUX=SATCOUWSAZBIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149430 SCANS=19706 61.01046 0.423 62.018318 0.901 62.989815 0.195 64.014091 0.318 78.013199 0.91 79.021034 0.859 81.017059 0.173 94.039948 0.256 100.504509 0.319 108.01638 3.899 108.516983 0.945 109.014877 0.723 109.05088 0.496 117.021858 0.173 119.524597 0.274 126.489166 0.197 126.987709 0.372 130.506454 1.339 131.007217 0.192 131.505173 0.299 133.051025 0.84 135.053345 0.157 135.993134 0.251 138.018127 0.35 149.721024 0.326 150.041061 0.191 150.049103 0.688 150.054794 0.478 150.077545 100.0 150.100082 0.625 150.105911 0.708 150.113937 0.288 150.122086 0.148 155.954544 0.267 157.952454 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010149431 PEPMASS=150.077 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=MCE-DRUG NAME=1-Methyladenine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cnc2c([nH]cn2)c1=N INCHI=InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) INCHIAUX=SATCOUWSAZBIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149431 SCANS=19707 42.033764 37.293999 43.029026 3.027 44.979244 3.363 45.04459 2.803 45.987087 1.878 46.994896 7.305 48.990726 1.71 52.018028 2.294 54.033722 3.54 55.028946 70.007004 55.032215 1.939 57.044586 16.947001 57.934742 2.078 59.060246 1.657 59.930092 7.352 61.010517 7.306 61.92762 6.062 62.018311 3.817 62.989754 16.641001 64.985504 1.97 65.013268 1.911 67.028885 17.379999 69.044563 4.155 78.013359 3.237 79.028923 12.517 81.032188 1.439 81.044609 6.873 82.039803 51.448002 90.9953 1.515 91.984917 1.524 92.024178 36.287998 92.489029 6.289 92.993027 2.198 93.032104 1.707 94.039833 25.893999 96.055511 7.587 100.000725 14.468 100.504204 7.612 100.999115 2.663 101.503189 1.774 101.998276 4.542 106.039917 19.201 107.035072 2.9 108.042984 37.310001 108.055809 5.187 109.050812 100.0 109.058151 1.476 112.050575 10.146 119.035217 52.653999 120.980865 1.783 121.050972 2.439 123.066498 11.589 124.050636 6.381 133.050934 55.664001 134.046478 3.842 135.054016 22.459999 137.045914 18.129999 148.061752 1.845 150.077606 70.352997 END IONS BEGIN IONS TITLE=CCMSLIB00010149432 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149432 SCANS=19708 42.033859 8.263 44.979412 0.874 51.022972 0.599 53.038639 0.325 56.049507 0.564 58.065109 3.794 58.995018 0.612 63.022884 0.482 64.02182 0.235 65.038589 1.007 68.979317 1.753 70.995018 0.596 74.015083 0.51 75.022896 1.019 76.030708 1.959 77.038551 0.685 78.033836 0.289 79.054283 0.344 82.065254 0.6 84.080635 33.241001 84.086182 0.62 85.010674 0.366 85.075935 1.338 87.022934 0.266 89.038551 0.905 90.033768 0.229 92.0495 2.411 92.979309 0.943 93.974586 0.227 94.065155 0.603 95.04911 1.873 95.990273 0.699 96.002831 0.511 96.044373 0.287 98.01503 0.362 99.022911 0.735 100.01812 0.42 101.038483 0.23 102.046387 15.671 102.048515 0.257 103.041656 0.314 104.049484 0.469 106.065147 1.497 109.010666 1.144 110.005981 0.395 113.038605 0.359 114.033669 0.381 114.046432 0.44 115.041679 0.408 115.054207 7.549 116.049461 1.585 117.057297 0.643 118.052612 0.696 118.065109 0.301 119.049133 0.307 119.06041 0.756 120.002792 0.552 120.044426 0.357 122.005913 0.224 122.018463 1.195 125.038551 1.656 126.033813 0.328 126.046394 0.957 127.041656 5.935 127.05423 0.727 128.049469 0.749 128.061844 0.232 129.044724 0.805 129.057236 0.368 130.040024 0.764 131.060455 0.35 132.068207 1.207 133.076035 0.515 134.060104 0.719 137.038651 0.255 138.033737 0.286 139.041656 0.235 139.05423 0.318 140.0495 3.971 141.057312 0.891 142.052582 0.96 142.06517 2.41 143.04921 0.439 143.060425 0.511 144.00296 0.22 144.998215 0.223 145.010651 5.613 145.064789 1.162 146.005966 0.763 146.018478 25.267 146.020905 0.502 146.060028 0.401 149.702591 0.594 149.705078 0.376 149.710205 0.877 149.712372 0.325 149.714066 1.055 149.716492 1.211 149.720016 0.521 149.725433 0.624 149.728668 0.375 149.73288 0.214 150.013443 0.332 150.046417 1.342 151.032471 0.259 151.041656 0.341 151.054245 0.401 152.049484 1.829 153.044724 1.442 153.048187 0.255 153.057297 1.689 154.039948 0.355 154.052551 1.616 154.06514 1.669 155.060349 1.409 157.052216 0.329 158.018478 0.391 158.083893 0.282 159.026123 0.275 160.034149 0.533 160.075775 0.327 164.049576 0.775 165.04483 0.421 165.057434 0.314 166.052673 0.345 166.065277 0.932 167.060532 0.82 167.07309 0.536 168.068314 2.485 169.010757 0.284 169.064331 0.415 169.076172 20.391001 170.006042 5.37 170.018585 0.238 170.060165 4.224 170.083878 0.288 171.01384 12.374 171.026428 0.656 171.05545 0.654 172.021667 1.48 173.01709 1.33 173.02948 0.483 173.522964 1.468 173.525406 0.931 173.529175 0.501 174.024734 0.225 177.057449 0.483 178.008469 0.413 178.052658 0.333 178.065231 0.564 179.060547 13.451 180.055771 0.918 180.068405 11.19 180.080673 0.285 181.063629 0.387 181.076187 4.0 182.071487 0.761 182.084045 0.629 183.079285 0.539 183.091827 0.448 184.021729 0.69 184.087112 1.103 185.029556 3.292 185.071075 0.996 186.037399 8.353 187.032501 0.245 187.045181 0.573 189.024399 0.826 192.068283 0.78 193.063705 0.248 193.076202 0.579 194.071442 1.695 195.079269 6.367 195.091888 0.789 196.021637 0.596 196.087021 1.92 196.09964 0.656 197.016968 7.845 197.029495 1.304 197.071121 0.602 197.094849 0.516 197.107468 0.311 198.014038 0.287 198.02475 60.644001 198.037155 2.792 199.032654 0.379 199.045197 2.247 199.086761 0.326 200.040268 0.341 200.053055 1.465 201.048309 1.81 202.03244 0.209 203.060547 0.225 205.076233 2.834 206.071503 4.057 206.084091 0.888 207.079346 5.461 207.091873 0.259 208.087158 1.203 211.0327 3.003 212.040604 7.825 212.052917 0.53 212.118469 0.418 213.036057 0.503 213.048401 32.541 213.06041 0.289 214.056152 2.091 215.064056 0.91 219.079376 0.647 220.087204 1.735 221.095047 0.951 222.10289 10.07 223.032684 0.422 223.110794 3.327 224.118546 2.171 225.048523 0.322 226.043762 0.408 226.056122 1.27 227.064117 2.435 228.059479 1.696 229.079742 0.25 230.075073 1.754 239.064087 1.604 240.059387 2.614 241.067307 1.681 248.118469 0.498 250.134247 0.283 252.059143 0.293 254.074997 0.71 255.08252 0.397 256.06604 0.659 256.074921 0.66 256.078094 0.736 256.084473 1.457 256.090607 100.0 256.106354 0.544 266.074615 0.346 282.106445 13.999 313.148773 78.369003 313.233582 0.672 END IONS BEGIN IONS TITLE=CCMSLIB00010149433 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149433 SCANS=19709 42.033859 10.544 56.049507 0.72 58.065109 4.842 82.065254 0.765 84.080635 42.416 84.086182 0.791 85.075935 1.707 169.076355 13.651 173.017242 1.078 173.522507 1.873 173.529175 0.639 179.060699 2.649 180.068527 11.583 186.03746 6.253 195.079346 3.385 198.024918 28.620001 200.053268 0.877 208.087173 0.69 212.040878 6.542 213.048553 21.58 214.05571 0.705 215.064194 1.161 222.103149 5.404 223.110977 2.668 224.118622 1.772 226.055664 0.801 227.064301 3.107 228.059738 1.137 230.075073 2.238 239.064117 2.046 240.059906 0.997 241.067535 2.084 256.06604 0.841 256.09079 84.499001 282.106812 10.544 313.148773 100.0 313.233582 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010149434 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149434 SCANS=19710 42.03392 36.841 56.049507 2.516 58.06517 16.917999 82.065216 2.674 84.080788 71.570999 85.076073 5.963 169.076401 47.695999 173.017242 3.766 173.522324 6.545 173.528854 2.232 179.060699 9.255 180.068542 40.471001 186.037491 21.847 195.079346 11.828 198.024887 100.0 200.053268 3.065 208.087173 2.412 212.040756 22.860001 213.048553 64.822998 214.05571 2.463 215.06424 4.017 222.103119 18.881001 223.111038 9.322 224.118576 6.19 226.055664 2.799 227.064209 10.857 228.05957 3.973 239.064224 5.345 240.059906 3.485 241.067398 7.282 256.090729 95.285004 282.106659 15.255 END IONS BEGIN IONS TITLE=CCMSLIB00010149435 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149435 SCANS=19711 84.080605 17.625999 85.075981 0.903 173.52301 0.796 173.529526 0.573 213.047546 0.57 230.075058 2.238 256.090515 36.101002 282.106628 1.982 313.148743 100.0 313.233582 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010149436 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149436 SCANS=19712 42.033764 7.722 58.064991 2.852 82.0653 0.727 84.080574 50.195999 84.086182 0.936 85.07576 1.861 169.076187 3.545 173.52243 0.968 180.068466 3.663 186.037277 1.326 195.079315 0.858 198.025009 9.92 212.041397 1.803 213.048569 25.538 215.064148 1.374 222.103226 2.51 223.110886 2.54 224.118698 1.133 227.064468 1.996 228.060013 0.828 230.075104 1.795 239.064041 2.422 241.067917 0.854 256.06604 0.995 256.090912 100.0 282.106903 12.478 313.149658 1.769 END IONS BEGIN IONS TITLE=CCMSLIB00010149437 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149437 SCANS=19713 42.033974 36.841 56.049507 2.516 58.065228 16.917999 82.065216 2.674 84.080849 71.570999 85.076118 5.963 169.076416 47.695999 173.017242 3.766 173.522324 6.545 179.060745 9.255 180.068588 40.471001 186.037567 21.847 195.079468 11.828 198.024902 100.0 200.053268 3.065 208.087173 2.412 212.040756 22.860001 213.048569 64.822998 214.05571 2.463 215.06424 4.017 222.103058 18.881001 223.11084 9.322 224.118622 6.19 226.055664 2.799 227.064255 10.857 228.05957 3.973 239.064224 5.345 240.059906 3.485 241.067062 7.282 256.090668 95.285004 282.106598 15.255 END IONS BEGIN IONS TITLE=CCMSLIB00010149438 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149438 SCANS=19714 84.080666 17.625999 85.075981 0.903 173.529526 0.573 213.047546 0.57 230.075058 2.238 256.090576 36.101002 282.106628 1.982 313.148773 100.0 313.233582 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010149439 PEPMASS=313.148 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=MCE-DRUG NAME=olanzapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1 INCHI=InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 INCHIAUX=KVWDHTXUZHCGIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149439 SCANS=19715 42.033794 7.722 58.065014 2.852 82.0653 0.727 84.080635 50.195999 84.086182 0.936 85.075867 1.861 169.076294 3.545 173.52243 0.968 180.068527 3.663 186.037277 1.326 195.079315 0.858 198.02504 9.92 212.041397 1.803 213.04866 25.538 215.064148 1.374 222.103226 2.51 223.110886 2.54 224.118698 1.133 227.064468 1.996 228.060013 0.828 230.075027 1.795 239.064041 2.422 241.067917 0.854 256.06604 0.995 256.091034 100.0 282.107086 12.478 313.149536 1.769 END IONS BEGIN IONS TITLE=CCMSLIB00010149440 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149440 SCANS=19716 41.038586 3.881 42.033676 2.394 43.676636 2.402 53.001949 5.097 55.054058 7.301 59.028954 32.394001 65.038338 8.097 67.053963 20.698 68.0495 1.495 69.069656 16.721001 79.020981 2.417 79.054008 15.541 80.049179 3.491 80.061852 7.596 81.069901 1.231 94.064827 7.869 95.048843 4.89 95.072647 14.038 96.044312 1.64 96.080643 11.49 97.075615 3.616 107.012688 3.802 120.037003 1.323 132.024384 2.534 140.990051 8.095 143.02919 1.829 144.037003 5.836 145.032242 6.04 149.704666 2.253 149.713745 4.783 149.715836 8.483 149.718338 2.975 149.727188 2.141 150.033905 2.543 151.041641 1.381 154.969284 10.657 159.035202 1.853 159.994965 1.288 164.043335 6.035 166.993332 4.278 168.044449 2.213 168.972595 1.88 170.040207 5.117 171.035553 3.337 171.047958 36.078999 172.030655 1.261 172.05574 8.101 173.517319 2.975 173.521896 3.92 173.524124 4.294 173.529297 3.613 180.001022 5.637 181.008713 2.967 183.011581 3.247 184.038895 3.275 185.003906 1.526 185.063599 1.156 188.050797 4.847 189.038696 1.505 189.046036 2.495 190.046341 24.700001 191.054123 14.779 193.008896 1.435 194.004135 21.368 195.012039 2.709 196.019577 4.115 197.050797 4.708 198.011887 2.238 199.042816 25.476 199.065079 2.824 200.050415 4.092 206.016907 30.349001 207.011978 8.501 207.024979 1.914 207.091217 3.112 207.996292 1.458 208.019272 2.541 210.071396 2.419 211.066757 2.237 212.074432 2.412 217.038742 2.35 217.041031 1.848 218.04129 5.386 219.049026 15.925 221.999237 24.743 223.00708 1.5 224.015076 3.913 225.015717 10.313 225.046021 16.829 225.082336 2.504 226.023315 16.336 226.053284 4.909 227.061676 5.071 227.097946 6.934 234.01178 27.295 234.035858 6.563 235.007706 3.311 239.060654 4.931 244.036926 2.456 246.035919 1.802 247.043503 13.853 253.010117 2.865 253.076935 3.482 254.018005 18.271 255.093811 2.518 260.050659 6.081 261.059814 2.873 262.031952 4.165 262.066986 65.059998 271.044678 2.796 275.073822 2.366 281.029572 84.498001 286.005859 2.369 289.054443 1.474 290.062225 63.636002 291.06955 1.983 291.092712 1.743 293.108826 3.749 303.069672 2.723 315.034851 9.164 325.018951 2.911 329.087128 2.366 332.231354 3.155 347.076996 4.886 349.091705 100.0 393.082031 99.714996 410.108917 20.1 END IONS BEGIN IONS TITLE=CCMSLIB00010149441 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149441 SCANS=19717 41.038475 2.402 42.033676 2.394 43.676636 2.402 53.001949 5.097 55.05397 7.301 59.0289 32.394001 65.038269 8.097 67.053902 20.698 69.06958 16.721001 79.020981 2.417 79.053894 15.541 80.049019 3.491 80.061668 7.596 94.064728 7.869 95.048752 4.89 95.072601 14.038 96.080513 8.495 97.075615 3.616 140.989899 7.568 149.71817 2.6 154.969101 9.575 164.043228 3.214 171.047607 10.304 172.055557 7.739 173.517319 2.975 173.521942 3.92 173.529297 3.613 180.000809 5.385 181.008499 2.967 183.011337 3.247 184.038895 3.275 190.046188 19.156 191.053925 14.779 194.003922 21.368 196.019577 4.115 197.050507 4.708 199.042709 25.476 199.065079 2.824 200.050415 4.092 206.0168 30.349001 207.011887 8.501 207.091217 3.112 208.018738 2.541 210.071396 2.419 212.074463 2.412 217.038742 2.35 218.04126 5.386 219.048935 15.925 221.999161 24.743 224.015076 3.913 225.016006 10.313 225.045975 16.829 225.082336 2.504 226.02327 16.336 226.053101 4.909 227.061676 5.071 227.097717 6.934 234.011673 27.295 234.035873 6.563 235.007706 3.311 239.060654 4.931 244.036926 2.456 247.043472 13.853 253.009796 2.865 253.076935 3.482 254.018082 18.271 255.093811 2.518 260.050659 6.081 261.059814 2.873 262.031952 4.165 262.066986 65.059998 271.044678 2.796 275.073822 2.366 281.029724 84.498001 286.005859 2.369 290.062592 38.458 293.108978 3.749 303.069672 2.723 315.034851 9.164 325.018951 2.911 329.087128 2.366 332.231354 3.155 347.076996 4.886 349.092163 100.0 393.082092 99.714996 410.108917 20.1 END IONS BEGIN IONS TITLE=CCMSLIB00010149442 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149442 SCANS=19718 41.038475 3.692 42.033676 3.68 53.001949 7.834 55.05397 11.223 59.028873 49.792 65.038269 12.445 67.053864 31.813 69.06955 25.700001 79.053825 23.888 80.049019 5.366 80.061668 11.675 94.064629 12.095 95.048752 7.517 95.072548 21.577 96.080322 10.173 97.075615 5.558 140.989899 11.633 154.969101 14.718 164.043228 4.939 171.047607 15.838 172.055557 11.895 173.521942 6.025 173.528915 4.402 180.000809 8.277 181.008499 4.56 183.011337 4.99 184.038895 5.034 190.046188 29.444 191.053925 22.715 194.003922 32.844002 196.019577 6.325 197.050507 7.236 199.042709 39.158001 199.065079 4.34 200.050415 6.289 206.0168 46.647999 207.011887 13.067 207.091217 4.783 208.018738 3.906 210.071396 3.718 212.074463 3.707 217.038742 3.613 218.04126 8.278 219.048935 24.478001 221.999161 38.030998 224.015076 6.015 225.016006 15.852 225.045975 25.867001 225.082336 3.849 226.02327 25.108999 226.053101 7.545 227.061676 7.795 227.097717 10.658 234.011673 41.953999 234.035873 10.087 235.007706 5.09 239.060654 7.579 244.036926 3.775 247.043472 21.292 253.009796 4.403 253.076935 5.353 254.018158 28.084 255.093811 3.87 260.050659 9.347 261.059814 4.416 262.031952 6.401 262.067017 100.0 275.073822 3.636 281.02951 27.568001 286.005859 3.642 290.062286 45.676998 293.108978 3.743 END IONS BEGIN IONS TITLE=CCMSLIB00010149443 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149443 SCANS=19719 59.029011 6.879 67.05423 2.375 69.069656 6.01 79.054039 7.153 94.065041 2.377 95.072731 6.439 96.080643 8.495 173.517319 2.975 173.528961 2.688 254.017502 2.545 262.066223 2.632 271.044189 2.66 281.029755 84.498001 290.062775 38.458 293.108978 3.749 303.069672 2.723 315.035156 7.346 325.018951 2.911 329.087128 2.366 347.076996 4.886 349.092377 100.0 393.082733 27.490999 410.109497 9.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149444 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149444 SCANS=19720 43.676636 2.409 79.020981 2.424 96.080544 7.003 149.71817 2.608 173.529831 3.624 271.045135 2.804 281.029663 12.673 290.062836 3.828 315.034607 9.19 332.231354 3.164 349.091827 62.667 393.08194 100.0 410.108673 20.158001 END IONS BEGIN IONS TITLE=CCMSLIB00010149445 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149445 SCANS=19721 41.038475 3.692 42.033676 3.68 53.001949 7.834 55.053982 11.223 59.028851 49.792 65.038269 12.445 67.053833 31.813 69.069511 25.700001 79.053833 23.888 80.049019 5.366 80.061668 11.675 94.064629 12.095 95.048752 7.517 95.072495 21.577 96.080322 10.173 97.075615 5.558 140.989853 11.633 154.96907 14.718 164.043228 4.939 171.047607 15.838 172.055557 11.895 173.528915 4.402 180.000809 8.277 181.008499 4.56 183.011337 4.99 184.038895 5.034 190.046188 29.444 191.053894 22.715 194.003891 32.844002 196.019577 6.325 197.050507 7.236 199.042557 39.158001 199.065079 4.34 200.050415 6.289 206.016739 46.647999 207.011887 13.067 207.091217 4.783 208.018738 3.906 210.071396 3.718 212.074463 3.707 217.038742 3.613 218.04126 8.278 219.048889 24.478001 221.999191 38.030998 224.015076 6.015 225.015839 15.852 225.045761 25.867001 225.082336 3.849 226.023163 25.108999 226.053101 7.545 227.061676 7.795 227.097717 10.658 234.011597 41.953999 234.035873 10.087 235.007706 5.09 239.060654 7.579 244.036926 3.775 247.04335 21.292 253.009796 4.403 253.076935 5.353 254.017883 28.084 255.093811 3.87 260.050659 9.347 261.059814 4.416 262.031952 6.401 262.066895 100.0 275.073822 3.636 281.029327 27.568001 286.005859 3.642 290.062134 45.676998 293.108978 3.743 END IONS BEGIN IONS TITLE=CCMSLIB00010149446 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149446 SCANS=19722 59.029011 6.879 67.05423 2.375 69.069656 6.01 79.053947 7.153 94.065041 2.377 95.072731 6.439 96.080643 8.495 173.528961 2.688 254.017502 2.545 262.066223 2.632 271.044189 2.66 281.029816 84.498001 290.062805 38.458 293.108978 3.749 303.069672 2.723 315.035034 7.346 325.018951 2.911 329.087128 2.366 347.076996 4.886 349.092377 100.0 393.082733 27.490999 410.109497 9.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149447 PEPMASS=410.108 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=MCE-DRUG NAME=Sitafloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 INCHI=InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 INCHIAUX=PNUZDKCDAWUEGK-CYZMBNFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149447 SCANS=19723 43.676636 2.409 79.020981 2.424 96.080528 7.003 271.045135 2.804 281.029388 12.673 290.062836 3.828 315.034393 9.19 332.231354 3.164 349.091614 62.667 393.081787 100.0 410.108551 20.158001 END IONS BEGIN IONS TITLE=CCMSLIB00010149448 PEPMASS=253.093 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=MCE-DRUG NAME=Deoxyinosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149448 SCANS=19724 40.018288 0.4 45.033447 0.857 55.029129 17.653 65.013458 2.292 67.029114 4.063 69.033432 0.361 73.028313 0.689 77.013496 0.229 82.040009 5.407 83.024071 0.519 92.024376 3.909 93.0084 0.359 94.040016 8.461 110.034958 17.959 112.050446 0.407 117.05452 0.858 119.035316 14.048 119.037468 0.228 120.019363 0.473 128.045578 0.273 137.039642 0.655 137.045914 100.0 137.048126 0.546 137.052078 0.6 138.029922 0.775 173.526901 0.6 192.962906 0.477 END IONS BEGIN IONS TITLE=CCMSLIB00010149449 PEPMASS=253.093 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=MCE-DRUG NAME=Deoxyinosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149449 SCANS=19725 45.033447 2.141 55.029007 4.095 69.033432 0.9 73.028275 1.72 82.040062 1.409 94.039894 3.095 110.034912 7.07 112.050217 0.936 117.05452 2.142 119.035339 5.922 137.045868 100.0 173.526901 1.498 192.962906 1.19 END IONS BEGIN IONS TITLE=CCMSLIB00010149450 PEPMASS=253.093 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=MCE-DRUG NAME=Deoxyinosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149450 SCANS=19726 117.05442 2.228 137.045837 100.0 173.526901 1.558 192.963028 1.105 END IONS BEGIN IONS TITLE=CCMSLIB00010149451 PEPMASS=253.093 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=MCE-DRUG NAME=Deoxyinosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149451 SCANS=19727 45.033447 3.658 55.029007 6.999 69.033432 1.538 73.028275 2.939 82.040062 2.408 94.039894 5.289 110.034912 12.082 112.050217 1.599 119.035339 10.121 137.045914 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149452 PEPMASS=253.093 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=MCE-DRUG NAME=Deoxyinosine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149452 SCANS=19728 117.054634 1.794 137.045868 100.0 192.962799 1.19 END IONS BEGIN IONS TITLE=CCMSLIB00010149453 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149453 SCANS=19729 42.033791 1.273 44.049389 45.346001 44.051651 1.702 63.022949 0.973 87.022926 0.835 89.038567 0.777 91.054077 1.447 102.046387 0.354 107.048897 0.758 111.022949 0.612 113.038628 0.624 115.054222 5.455 125.015724 0.595 126.046402 0.365 130.064957 0.509 131.073135 1.004 132.080704 0.674 133.08847 0.964 135.022949 0.248 137.038589 0.634 139.054245 3.813 141.010315 0.755 144.080734 1.537 145.088425 0.847 149.700027 0.325 149.707642 0.511 149.709717 0.52 149.713058 0.622 149.716415 1.114 149.71904 0.558 149.720276 0.254 149.724396 0.54 149.73085 0.244 150.046463 1.306 152.062057 5.084 161.038696 1.255 162.046509 2.119 163.054337 9.756 164.02623 0.245 164.062149 5.456 165.061615 0.418 165.069992 43.553001 166.04187 0.45 166.07782 23.555 167.049927 0.685 168.057129 1.064 169.064911 0.976 173.521942 0.441 173.524612 0.655 174.04657 0.621 176.06221 3.713 177.070099 0.28 178.077942 0.576 179.049271 0.75 180.057098 3.533 181.065033 0.416 183.080734 0.772 185.038788 0.595 186.046631 0.576 187.054291 0.615 188.062088 0.425 189.069992 3.567 190.065063 0.297 190.077789 1.479 191.072952 0.391 191.085602 3.38 192.057358 0.253 192.093613 1.483 193.064941 0.994 194.072784 8.833 199.030975 0.291 200.062241 1.754 201.046768 11.095 201.070068 0.732 202.077911 2.633 203.085678 0.443 205.06514 2.75 212.047089 0.244 215.026108 16.219 218.072876 3.813 219.067993 0.584 219.08078 6.523 220.075958 1.014 220.088593 9.891 221.09639 1.53 228.033936 1.313 229.041824 23.202 234.091751 0.766 236.107422 1.145 239.026154 0.486 241.042038 0.543 255.057617 1.53 256.05246 0.93 286.099731 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149454 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149454 SCANS=19730 42.033791 1.273 44.049389 45.346001 44.051651 1.702 91.054008 1.447 107.048897 0.758 115.054016 1.029 125.015724 0.595 130.06485 0.509 131.073135 1.004 132.080704 0.674 133.08847 0.964 141.010315 0.755 144.080734 1.537 145.088425 0.847 165.070038 5.492 166.07785 11.889 167.050064 0.685 173.52388 0.555 183.080826 0.662 191.085709 1.332 192.093628 1.483 194.072937 5.898 201.04686 6.359 202.078079 0.73 205.065628 1.167 215.026352 6.205 218.073593 0.51 219.081177 2.387 220.088928 3.304 229.042038 10.687 234.091919 0.766 236.107437 1.145 241.042038 0.543 255.057617 1.53 256.05246 0.93 286.099731 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149455 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149455 SCANS=19731 42.033749 3.034 44.049374 100.0 44.051651 4.058 91.053978 3.45 107.048927 1.614 115.054092 2.455 125.015724 1.419 130.06485 1.214 131.073257 2.393 132.080704 1.607 133.088348 2.299 141.010345 1.801 144.080643 3.666 145.088516 1.93 165.070038 13.097 166.07785 28.35 183.080887 1.438 191.0858 3.177 192.093735 3.535 194.072952 14.064 201.046814 5.111 202.078079 1.742 205.065552 2.782 215.026398 14.502 218.073593 1.216 219.081238 5.693 220.089035 3.28 229.042267 12.04 234.091919 1.827 236.107407 2.217 241.042038 1.295 256.052063 2.217 END IONS BEGIN IONS TITLE=CCMSLIB00010149456 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149456 SCANS=19732 44.049309 5.254 173.524734 0.555 201.046692 0.53 229.041473 2.961 286.09967 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149457 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149457 SCANS=19733 42.03384 2.38 44.049412 100.0 44.051651 2.989 91.05407 1.578 107.048874 1.671 115.053925 1.859 131.072922 1.255 133.088654 1.377 141.010269 1.563 144.080917 1.884 145.088348 1.868 165.070023 4.057 166.077835 14.683 167.050064 1.511 173.522919 1.103 183.080765 1.459 191.085571 1.957 192.093521 2.969 194.072891 6.233 201.046875 14.023 205.065765 1.266 215.026321 13.684 219.081085 4.2 220.088882 7.286 229.042084 23.569 236.107468 2.526 255.057617 3.373 256.053009 1.506 286.100403 16.469 END IONS BEGIN IONS TITLE=CCMSLIB00010149458 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149458 SCANS=19734 42.033749 3.034 44.049362 100.0 44.051651 4.058 44.052731 2.876 91.053978 3.45 107.048927 1.614 115.054092 2.455 125.015724 1.419 130.06485 1.214 131.073257 2.393 132.080704 1.607 133.088348 2.299 141.010345 1.801 144.080643 3.666 145.088516 1.93 165.070053 13.097 166.077881 28.35 183.080887 1.438 191.0858 3.177 192.093735 3.535 194.072937 14.064 201.046799 5.111 202.078079 1.742 205.065552 2.782 215.026413 14.502 218.073593 1.216 219.081238 5.693 220.088913 3.28 229.042343 12.04 234.091919 1.827 236.107407 2.217 241.042038 1.295 256.052063 2.217 END IONS BEGIN IONS TITLE=CCMSLIB00010149459 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149459 SCANS=19735 44.049309 5.254 173.524734 0.555 201.046692 0.53 229.041473 2.961 286.09967 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149460 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Asenapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1 INCHI=InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1 INCHIAUX=VSWBSWWIRNCQIJ-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149460 SCANS=19736 42.03384 2.38 44.049408 100.0 44.051651 2.989 44.052765 2.199 91.05407 1.578 107.048874 1.671 115.053925 1.859 131.072922 1.255 133.088654 1.377 141.010269 1.563 144.080917 1.884 145.088348 1.868 165.070068 4.057 166.07782 14.683 167.050064 1.511 173.522919 1.103 183.080765 1.459 191.085571 1.957 192.093521 2.969 194.072815 6.233 201.046814 14.023 205.065765 1.266 215.026215 13.684 219.081085 4.2 220.088882 7.286 229.042053 23.569 236.107468 2.526 255.057617 3.373 256.053009 1.506 286.100372 16.469 END IONS BEGIN IONS TITLE=CCMSLIB00010149461 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149461 SCANS=19737 42.033901 9.14 43.041725 1.726 44.049526 1.193 55.05426 0.822 56.049507 6.921 57.057304 0.245 57.069897 0.148 58.061043 0.139 58.065075 87.804001 58.068069 1.231 58.07185 0.754 61.010658 0.996 63.997723 0.172 70.065109 2.695 71.072929 3.523 72.080727 0.375 79.021141 0.674 84.080765 1.081 85.08857 2.1 89.038559 0.324 90.046333 0.451 91.054214 0.463 100.108093 0.433 100.111923 100.0 100.114861 1.379 100.117142 0.153 100.1194 1.213 100.123428 1.313 100.126991 0.735 100.13118 0.3 105.06987 0.161 106.065163 0.188 115.054237 0.187 130.065216 0.134 149.703217 0.274 149.712936 0.439 149.714325 0.531 149.71727 0.601 149.721786 0.37 149.726089 0.228 152.062012 0.153 156.974564 0.504 164.062012 0.129 165.069946 1.693 166.065231 0.176 166.07782 0.346 167.073044 1.099 173.521683 0.333 173.524048 1.102 173.526169 0.16 174.985107 1.801 180.081192 0.123 190.065079 0.36 191.072998 1.887 192.080856 3.386 193.088745 12.398 206.096603 0.18 207.104385 0.204 208.106232 0.172 208.112244 14.077 216.978012 0.721 234.127823 0.231 234.988525 2.461 250.159149 1.336 295.217285 10.722 END IONS BEGIN IONS TITLE=CCMSLIB00010149462 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149462 SCANS=19738 42.033878 1.81 44.049496 1.11 56.049438 0.634 58.064987 95.566002 58.068352 1.758 58.07185 1.077 61.010658 1.049 71.072861 0.775 79.021111 0.948 85.088509 0.755 100.111748 100.0 100.1194 1.732 100.123428 1.875 100.126991 1.049 100.13118 0.428 156.974579 0.719 173.521683 0.475 173.525635 0.826 174.985153 1.844 193.088837 9.283 208.112244 8.154 216.977921 0.782 234.988693 2.329 250.159134 1.908 295.217285 15.308 END IONS BEGIN IONS TITLE=CCMSLIB00010149463 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149463 SCANS=19739 42.03389 1.894 44.049496 1.162 56.049438 0.664 58.065071 100.0 58.068214 1.839 58.071922 1.127 61.010658 1.098 71.072861 0.811 79.021126 0.993 85.088509 0.79 100.111946 33.792 100.118279 0.549 156.974579 0.753 173.525635 0.864 174.985153 1.929 193.088837 9.714 208.112289 7.052 END IONS BEGIN IONS TITLE=CCMSLIB00010149464 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149464 SCANS=19740 42.033836 0.418 58.064896 53.213001 58.068436 1.772 58.07172 0.603 79.021072 0.418 100.111755 100.0 100.119499 1.716 100.123383 1.403 100.127083 1.061 208.112274 8.241 216.977921 0.791 234.988724 1.584 250.159286 1.209 295.217712 1.227 END IONS BEGIN IONS TITLE=CCMSLIB00010149465 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149465 SCANS=19741 58.064865 28.722 58.068443 1.0 100.111687 100.0 100.119644 1.732 100.123466 1.875 100.1269 0.981 100.13118 0.428 173.521683 0.475 208.112045 3.272 234.988663 2.329 250.159027 1.908 295.217255 15.308 END IONS BEGIN IONS TITLE=CCMSLIB00010149466 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149466 SCANS=19742 42.03389 1.894 44.049496 1.162 56.049438 0.664 58.065083 100.0 58.068214 1.839 58.070263 0.995 58.071922 1.127 61.010658 1.098 71.072861 0.811 79.021126 0.993 85.088509 0.79 100.111954 33.792 100.118279 0.549 156.974579 0.753 173.526321 0.864 174.985062 1.929 193.088806 9.714 208.112289 7.052 END IONS BEGIN IONS TITLE=CCMSLIB00010149467 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149467 SCANS=19743 42.033836 0.418 58.06488 53.213001 58.068436 1.772 58.070023 1.249 58.07172 0.603 79.021072 0.418 100.111732 100.0 100.119499 1.716 100.123383 1.403 100.127083 1.061 208.112289 8.241 216.977921 0.791 234.988693 1.584 250.159286 1.209 295.217712 1.227 END IONS BEGIN IONS TITLE=CCMSLIB00010149468 PEPMASS=295.217 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=MCE-DRUG NAME=trimipramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149468 SCANS=19744 58.064846 28.722 58.068443 1.0 58.069992 0.682 100.111649 100.0 100.119644 1.732 100.123466 1.875 100.1269 0.981 100.13118 0.428 173.521683 0.475 208.112091 3.272 234.988358 2.329 250.159027 1.908 295.217163 15.308 END IONS BEGIN IONS TITLE=CCMSLIB00010149469 PEPMASS=303.061 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=MCE-DRUG NAME=Olsalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1 INCHI=InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) INCHIAUX=QQBDLJCYGRGAKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149469 SCANS=19745 40.987309 1.053 53.002243 0.657 53.038616 4.475 55.017822 3.03 55.934357 1.041 61.007294 0.592 61.010521 2.529 62.015106 12.296 62.018204 3.819 63.022884 26.530001 72.937096 1.001 74.015076 0.673 76.030739 0.496 77.038559 1.109 80.012932 1.65 81.033401 9.847 85.967125 0.426 90.947762 0.871 91.017761 78.987999 91.054214 0.536 95.049133 0.969 106.028679 0.572 107.01265 2.204 109.028229 1.492 119.001266 0.992 119.012634 72.364998 119.02092 1.319 119.049149 0.571 126.046379 2.983 127.054169 1.228 128.049484 3.661 129.044708 1.416 134.023438 3.175 137.011627 4.769 137.0233 21.754 139.05426 1.233 140.049576 0.76 143.060394 2.334 145.064346 1.163 149.713791 1.132 149.716507 2.334 152.034149 1.377 154.041443 1.49 155.048859 6.395 155.060471 6.643 156.044327 1.664 165.006287 3.532 165.029358 8.455 167.060562 1.004 171.055618 2.047 173.034302 1.067 173.521637 1.118 173.523788 1.144 173.526855 0.46 173.529327 0.959 182.03627 2.533 183.042145 1.619 183.044281 0.471 183.055511 7.836 185.034805 2.549 195.055267 2.122 199.050064 1.113 210.031418 0.737 211.039108 1.115 211.0504 12.897 223.943405 1.597 224.034348 1.405 224.911057 1.15 224.945908 3.469 225.010147 3.138 228.042496 1.457 239.045105 3.421 256.037109 1.387 257.05603 1.532 267.040192 9.631 274.047699 7.085 285.050842 25.566 303.06134 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149470 PEPMASS=303.061 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=MCE-DRUG NAME=Olsalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1 INCHI=InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) INCHIAUX=QQBDLJCYGRGAKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149470 SCANS=19746 55.017731 1.371 55.934357 1.041 61.010395 2.529 62.018204 3.819 63.0224 3.06 80.012833 1.65 81.033226 5.028 90.947762 0.871 91.017632 52.931999 107.012573 2.204 109.028175 1.492 119.01252 72.364998 119.02092 1.319 126.046379 1.146 127.054138 1.228 134.023392 3.175 137.011566 4.769 137.023163 11.398 143.060394 2.334 145.064346 1.163 152.034149 1.377 154.041489 1.49 155.048691 6.395 155.060699 6.643 156.04425 1.664 165.006287 3.532 165.029327 8.455 171.055618 2.047 173.034302 1.067 173.521515 1.118 173.524323 0.966 173.529327 0.959 182.03627 2.533 183.042145 1.619 183.055542 7.836 185.034836 2.549 195.055267 2.122 199.050064 1.113 211.050293 8.586 223.943405 1.597 224.034348 1.405 224.911057 1.15 224.945908 3.469 225.010147 3.138 228.042496 1.457 239.045105 3.421 256.037109 1.387 257.05603 1.532 267.039917 4.273 274.047699 7.085 285.050751 25.566 303.06134 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149471 PEPMASS=303.061 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=MCE-DRUG NAME=Olsalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1 INCHI=InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) INCHIAUX=QQBDLJCYGRGAKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149471 SCANS=19747 55.017731 1.894 55.934357 1.438 61.010517 3.495 62.018387 3.672 63.022636 4.229 80.012833 2.28 81.033325 6.949 90.947762 1.204 91.01767 73.146004 107.012573 3.046 109.028336 1.259 119.01265 100.0 119.02092 1.823 126.046379 1.584 127.054138 1.696 134.023529 3.167 137.011581 6.59 137.023438 7.623 143.060394 3.225 145.064346 1.608 152.034149 1.903 154.041489 2.058 155.048782 8.837 155.060684 9.179 156.04425 2.299 165.030075 2.623 171.055893 2.828 173.529327 1.325 182.03627 3.5 183.055573 10.829 185.034836 3.523 195.055267 2.932 211.050629 10.176 228.042496 2.013 257.056458 2.118 274.048218 4.11 END IONS BEGIN IONS TITLE=CCMSLIB00010149472 PEPMASS=303.061 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=MCE-DRUG NAME=Olsalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1 INCHI=InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) INCHIAUX=QQBDLJCYGRGAKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149472 SCANS=19748 61.010326 1.614 62.018131 3.306 137.022842 1.057 165.006195 3.532 165.029037 2.594 173.521515 1.118 223.943405 1.597 224.911057 1.15 224.945908 3.469 225.010147 3.138 267.039886 2.611 285.05069 25.566 303.06131 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149473 PEPMASS=303.061 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=MCE-DRUG NAME=Olsalazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1 INCHI=InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) INCHIAUX=QQBDLJCYGRGAKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149473 SCANS=19749 61.010307 3.979 62.018143 6.475 63.021851 2.228 81.033089 5.979 91.017456 17.642 109.028084 2.53 119.012367 100.0 134.023285 5.383 137.011536 4.875 137.023071 19.325001 155.048599 9.566 155.060776 1.892 165.006393 5.403 165.029251 14.336 171.055145 2.066 173.034302 1.809 173.524323 1.638 183.042145 2.744 183.055435 4.47 195.055283 2.046 199.050064 1.887 211.050003 14.557 224.034348 2.382 239.045105 5.8 256.037109 2.353 257.055573 2.424 267.039917 7.245 274.047485 12.013 285.050873 21.315001 303.061676 23.035999 END IONS BEGIN IONS TITLE=CCMSLIB00010149474 PEPMASS=470.198 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=MCE-DRUG NAME=dactolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c1cnc1ccc(-c3cc4ccccc4nc3)cc12 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149474 SCANS=19750 50.462513 1.887 91.054214 1.043 115.054138 1.525 128.049454 3.719 129.057312 2.195 130.065063 5.331 145.064819 4.057 146.060028 1.571 149.707809 1.59 149.713379 1.697 149.715744 9.877 149.717804 5.433 149.723083 2.451 156.044281 6.417 173.523788 4.298 173.526901 4.232 173.531662 3.233 216.080948 3.344 230.084152 5.116 242.084 1.942 243.091812 11.091 244.09967 1.335 255.091782 1.673 256.087036 3.056 256.099548 2.006 257.09491 1.77 268.087311 1.548 269.094879 4.739 270.102692 1.407 272.1185 1.364 283.098328 1.848 284.082031 3.461 284.106079 2.833 284.118713 2.326 285.089905 1.89 286.097809 5.697 297.11377 6.167 309.113556 1.367 311.092926 3.037 325.10849 11.174 326.084045 1.226 326.11618 2.661 327.091797 2.441 327.123993 33.549999 328.087158 1.776 328.099426 2.794 329.094818 1.405 329.107544 2.576 330.102448 3.278 331.110382 1.528 332.118164 1.057 359.128937 6.401 383.129547 6.419 386.165009 1.029 397.144775 3.448 399.160767 2.164 401.139771 12.449 402.14621 1.783 410.140076 4.551 411.124084 2.254 427.155396 7.37 438.134857 20.032 439.142731 2.304 443.186615 34.359001 454.166077 100.0 455.173828 17.993999 470.197571 99.365997 END IONS BEGIN IONS TITLE=CCMSLIB00010149475 PEPMASS=470.198 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=MCE-DRUG NAME=dactolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c1cnc1ccc(-c3cc4ccccc4nc3)cc12 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149475 SCANS=19751 50.461468 1.899 173.523636 4.246 173.527298 4.259 173.531662 3.254 327.123962 24.577 401.139893 8.447 402.145386 1.795 427.155579 2.509 443.18692 29.591 454.166229 73.670998 455.174042 18.108999 470.197571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149476 PEPMASS=470.198 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=MCE-DRUG NAME=dactolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c1cnc1ccc(-c3cc4ccccc4nc3)cc12 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149476 SCANS=19752 50.461468 2.578 173.522812 5.648 173.527298 5.781 173.532089 4.417 327.123962 33.361 401.139893 11.466 402.145386 2.436 427.155579 3.406 443.18692 40.166 454.166229 100.0 455.174042 24.58 470.197571 12.82 END IONS BEGIN IONS TITLE=CCMSLIB00010149477 PEPMASS=470.198 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=MCE-DRUG NAME=dactolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c1cnc1ccc(-c3cc4ccccc4nc3)cc12 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149477 SCANS=19753 173.52446 4.246 173.531128 2.612 470.197571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149478 PEPMASS=470.198 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=MCE-DRUG NAME=dactolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c1cnc1ccc(-c3cc4ccccc4nc3)cc12 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149478 SCANS=19754 173.527298 5.781 327.123627 33.361 401.140076 10.841 427.156647 3.406 443.18634 40.166 454.16568 100.0 455.173798 24.58 470.196991 12.82 END IONS BEGIN IONS TITLE=CCMSLIB00010149480 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149480 SCANS=19756 51.022968 7.648 53.038582 0.445 55.017876 1.251 56.0495 1.252 58.065098 2.042 60.044537 1.026 67.054405 0.699 70.028702 1.022 70.06514 0.663 75.022911 12.408 76.018166 0.537 77.038567 5.305 91.054184 27.205999 95.049133 4.978 97.039886 0.604 98.023491 1.591 101.038589 2.388 102.033798 1.629 102.046432 0.56 103.054131 0.384 105.044731 0.973 105.069801 2.227 117.069878 2.887 119.049156 4.863 119.085472 0.963 120.044441 1.155 120.08078 4.64 128.046616 0.454 128.049484 43.68 128.062027 3.259 129.044739 4.687 129.069855 34.153 130.040024 1.149 130.064987 1.394 131.085449 1.463 134.096268 0.749 136.039337 1.117 136.11232 1.432 138.127731 16.003 144.081009 1.148 145.064819 0.917 146.060059 100.0 146.062698 1.201 146.067032 0.489 146.096436 7.314 147.080551 3.185 149.712082 1.338 149.715408 2.008 149.717575 1.491 150.046677 0.444 150.127777 9.483 152.062134 0.66 152.143387 18.299999 154.065079 0.868 155.060425 3.501 156.044388 1.036 157.065002 1.078 164.107101 7.074 164.143585 1.113 166.122711 2.19 172.075806 6.69 173.071106 25.756001 173.521118 1.839 173.524582 2.494 174.05513 54.410999 174.090424 0.949 174.12793 0.679 176.144089 0.836 181.076172 0.605 182.05986 2.108 185.070816 1.184 186.091934 0.65 195.149643 1.945 197.070862 3.12 198.091339 1.445 199.052917 0.584 199.086731 13.016 200.070908 8.964 200.082016 0.6 210.066162 1.407 216.1035 0.574 224.082291 2.841 225.066177 67.181 226.086853 1.798 239.211029 0.871 242.064148 0.719 242.092606 41.479 243.076736 2.846 244.097015 16.740999 251.212463 1.284 252.077042 3.003 261.123535 3.008 266.190643 11.01 269.103363 1.455 270.087646 27.785999 271.071747 1.192 284.201874 1.0 288.098022 1.112 294.186005 1.334 301.227478 1.867 311.212677 2.207 367.27298 2.896 372.133118 1.282 388.165466 1.445 416.160706 10.307 433.187134 5.114 570.308228 2.686 671.393555 4.765 END IONS BEGIN IONS TITLE=CCMSLIB00010149481 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149481 SCANS=19757 55.017864 1.018 56.0495 1.252 58.065098 2.042 60.044537 1.026 67.054405 0.699 70.028656 1.022 70.06514 0.663 91.054153 27.205999 97.039886 0.604 98.023491 1.591 105.069801 2.227 117.069878 2.887 119.085472 0.963 120.08078 4.64 128.049957 7.607 128.061981 1.206 129.069855 34.153 130.064987 1.394 131.085449 1.463 134.096268 0.749 136.039337 1.117 136.11232 1.432 138.127731 16.003 144.081009 1.148 145.064819 0.917 146.060059 100.0 146.096451 7.314 147.080551 3.185 149.712082 1.338 150.127777 9.483 152.143387 18.299999 155.06044 3.501 157.065002 1.078 164.107101 7.074 164.143585 1.113 166.122711 2.19 172.075806 6.69 173.071121 25.756001 173.520203 1.839 173.526276 2.382 174.055161 54.410999 174.090424 0.949 174.127991 0.659 176.144089 0.836 182.05986 2.108 185.070816 1.184 186.091934 0.65 195.149643 1.945 197.070801 3.12 198.091339 1.445 199.052917 0.584 199.086746 13.016 200.070908 8.964 210.066162 1.407 216.1035 0.574 224.082306 2.841 225.066208 67.181 226.086853 1.798 239.211029 0.871 242.064148 0.719 242.092606 41.479 243.076736 2.846 244.097015 16.740999 251.212463 1.284 252.077087 3.003 261.123535 3.008 266.190643 11.01 269.103119 1.455 270.087646 27.785999 271.071747 1.192 284.201874 1.0 288.098022 1.112 294.186005 1.334 301.227478 1.867 311.212677 2.207 367.27298 2.896 372.133118 1.282 388.165466 1.445 416.160706 10.307 433.187134 5.114 570.308228 2.686 671.393555 4.765 END IONS BEGIN IONS TITLE=CCMSLIB00010149482 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149482 SCANS=19758 55.017864 1.018 56.0495 1.252 58.065098 2.042 60.044563 0.605 67.054405 0.699 70.028656 1.022 70.06514 0.663 91.054146 27.205999 97.039886 0.604 98.023605 1.591 105.069801 2.227 117.069893 2.887 119.085472 0.963 120.080688 4.64 128.049759 7.607 128.061981 1.206 129.069839 34.153 130.064987 1.394 131.085449 1.463 134.096268 0.749 136.039215 1.091 136.11232 1.432 138.127716 16.003 144.081009 1.148 145.064819 0.917 146.060043 100.0 146.096405 6.386 147.080414 3.185 150.127777 9.483 152.143372 13.236 155.06044 3.501 157.065002 1.078 164.107208 2.319 164.143585 1.113 166.122314 2.045 172.07579 6.69 173.071152 25.756001 173.520203 1.839 174.055161 54.410999 174.090424 0.949 174.127991 0.659 176.144089 0.836 182.05986 2.108 185.070816 1.184 186.091934 0.65 197.070801 3.12 198.091354 0.983 199.052917 0.584 199.086777 13.016 200.070923 8.964 210.066162 1.407 216.1035 0.574 224.082306 2.841 225.066238 67.181 226.086823 1.353 242.064148 0.719 242.092682 20.523001 243.077011 1.486 244.097046 11.588 252.07695 3.003 261.123383 1.406 266.190857 10.857 269.103149 1.05 270.087738 6.6 294.186493 1.147 311.213348 1.041 416.1633 0.924 END IONS BEGIN IONS TITLE=CCMSLIB00010149483 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149483 SCANS=19759 149.712082 28.082001 173.525742 47.352001 433.188629 35.626999 570.311462 28.152 671.393555 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149484 PEPMASS=671.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SAQUINAVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1 INCHI=InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 INCHIAUX=QWAXKHKRTORLEM-UGJKXSETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149484 SCANS=19760 60.044521 2.474 91.054207 13.25 98.023308 2.278 117.069855 4.149 120.080978 4.899 128.051254 2.823 129.069885 37.130001 136.039459 2.693 138.127762 35.632999 146.060089 57.583 146.096481 17.634001 147.080734 5.808 150.127777 17.823999 152.143402 44.118999 164.107071 17.054001 164.14357 2.479 166.123093 5.279 172.075867 6.308 173.071091 52.951 173.526794 5.744 174.055161 57.556 195.149643 4.69 198.091324 3.483 199.086716 23.431 200.070892 6.91 225.066132 68.429001 226.086884 4.336 239.211029 2.101 242.09256 100.0 243.076599 6.861 244.096985 40.361 251.212463 3.097 252.077316 4.227 261.123627 7.253 266.19046 26.545 269.103119 3.507 270.087616 66.987 271.071747 2.873 284.201874 2.411 288.098022 2.682 294.185608 3.217 301.227478 4.501 311.212372 5.32 367.27298 6.981 372.133118 3.09 388.165466 3.485 416.160461 24.849001 433.186646 12.329 570.30658 6.476 END IONS BEGIN IONS TITLE=CCMSLIB00010149485 PEPMASS=412.194 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=MCE-DRUG NAME=ganaplacide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149485 SCANS=19761 41.038666 0.221 42.033859 0.509 44.049519 15.931 45.798164 0.303 56.049389 2.263 68.049423 4.995 70.065041 1.607 70.069374 0.207 72.044243 100.0 72.048225 1.799 72.051292 1.773 72.053497 0.99 72.056305 0.381 74.015091 0.408 75.022919 4.552 83.029114 1.491 84.044281 0.347 84.080711 1.308 95.029182 0.556 96.080658 0.183 97.044762 6.148 101.061714 0.382 101.070732 90.098 101.073936 0.444 101.077972 2.304 101.082344 1.707 101.086121 0.749 101.090836 0.365 104.049431 0.238 108.03698 0.305 109.044785 0.485 110.040016 5.442 111.047867 2.688 112.075584 1.222 113.03968 2.299 122.040031 20.493999 122.042274 0.291 123.035278 2.159 123.047806 2.546 124.055695 18.49 124.057961 0.231 124.070824 0.193 134.039948 0.666 135.047882 16.033001 135.0504 0.195 136.055786 0.444 141.102097 1.973 147.060516 0.193 148.056122 0.533 149.051041 5.472 149.063538 0.821 149.076187 0.143 149.713791 0.43 149.716202 0.89 149.71843 0.213 150.058853 0.49 150.071106 0.218 164.08728 0.615 173.520264 0.454 173.525024 0.496 173.529465 0.288 174.071655 0.31 175.066696 0.174 176.074585 0.876 187.066788 0.346 191.097977 0.24 198.071442 0.747 201.051086 0.434 201.082504 2.141 202.090347 4.394 216.06221 0.358 217.101196 0.772 218.078064 3.578 225.082657 1.395 228.062546 0.26 229.070053 0.35 243.07309 0.166 244.080826 0.428 244.123444 0.18 245.059677 0.193 245.088913 9.126 271.092499 0.212 272.099457 0.216 297.107727 0.365 298.116089 0.249 312.131073 48.301998 339.142853 0.343 412.194489 14.622 END IONS BEGIN IONS TITLE=CCMSLIB00010149486 PEPMASS=412.194 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=MCE-DRUG NAME=ganaplacide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149486 SCANS=19762 42.033791 0.258 44.049416 6.064 45.798164 0.303 56.049335 2.263 68.049278 1.346 70.064949 1.339 70.069374 0.207 72.044174 100.0 72.04863 1.799 72.051292 1.773 72.053497 0.99 72.056305 0.381 83.028992 0.231 84.044281 0.347 84.080711 1.308 96.080658 0.183 97.04467 0.607 101.061714 0.382 101.070656 90.098 101.077972 2.304 101.082344 1.707 101.086121 0.749 101.090836 0.365 110.039963 2.389 111.047829 1.362 112.075584 1.222 122.039986 6.239 123.047592 0.497 124.055664 10.961 124.070824 0.193 134.039688 0.243 135.047867 4.684 141.102051 1.973 148.057068 0.229 149.051086 3.719 150.071106 0.218 164.087509 0.253 173.520264 0.454 173.529465 0.288 201.082626 1.101 202.090546 2.576 217.101044 0.464 218.078217 2.72 225.082733 0.649 228.062973 0.175 244.080765 0.22 244.123444 0.18 245.059677 0.193 245.089142 5.148 271.092468 0.179 272.099457 0.216 298.116089 0.249 312.131104 48.301998 339.142853 0.343 412.194489 14.622 END IONS BEGIN IONS TITLE=CCMSLIB00010149487 PEPMASS=412.194 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=MCE-DRUG NAME=ganaplacide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149487 SCANS=19763 42.033791 0.258 44.049427 6.064 56.049377 2.263 68.049278 1.346 70.064949 1.339 70.069374 0.207 72.044205 100.0 72.04863 1.799 72.051422 1.773 72.053497 0.99 72.056305 0.381 83.028992 0.231 84.044281 0.347 84.080711 1.308 96.080658 0.183 97.04467 0.607 101.070816 31.077 101.077652 0.44 110.039963 2.389 111.047829 1.362 112.075584 1.222 122.039986 6.239 123.047592 0.497 124.055664 10.961 124.070824 0.193 134.039688 0.243 135.047867 4.684 148.057068 0.229 149.051086 3.719 150.071106 0.218 164.087509 0.253 173.529465 0.288 201.082626 1.101 202.090546 2.576 217.101044 0.464 218.078217 2.72 225.082733 0.649 228.062973 0.175 244.080765 0.22 244.123444 0.18 245.059677 0.193 245.089233 5.148 271.092468 0.179 272.099457 0.216 298.116089 0.249 312.131927 7.044 339.142853 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010149488 PEPMASS=412.194 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=MCE-DRUG NAME=ganaplacide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149488 SCANS=19764 44.049339 0.844 56.049183 0.67 72.044006 26.26 72.050926 0.685 101.061714 0.424 101.070503 100.0 101.07814 2.557 101.082344 1.895 101.086044 0.831 101.090836 0.406 141.101898 2.19 173.519653 0.481 245.087524 0.348 312.131134 53.611 412.195618 2.137 END IONS BEGIN IONS TITLE=CCMSLIB00010149489 PEPMASS=412.194 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=MCE-DRUG NAME=ganaplacide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149489 SCANS=19765 45.798164 0.702 72.044319 9.98 101.070862 100.0 101.077629 1.67 101.086273 0.882 141.102219 3.818 173.520844 1.053 312.130859 81.734001 412.194336 33.900002 END IONS BEGIN IONS TITLE=CCMSLIB00010149490 PEPMASS=451.093 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=MCE-DRUG NAME=Tedizolid phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 INCHIAUX=QCGUSIANLFXSGE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149490 SCANS=19766 149.714081 24.434999 149.716354 34.683998 149.722855 9.667 167.104309 15.439 169.065109 5.024 171.048065 14.351 172.055878 7.574 173.523972 17.819 185.06395 4.766 197.051163 13.112 198.071899 11.352 199.067062 23.355 205.076828 15.496 210.059036 7.4 213.082657 30.153999 214.090591 12.578 223.06694 7.784 224.07457 7.133 225.082855 47.091999 226.090485 48.575001 229.077988 11.298 237.083405 15.336 241.077911 21.212999 243.093246 6.206 250.077484 10.206 254.109146 6.094 255.104767 20.77 269.120453 35.895 281.120422 38.437 288.091675 38.312 303.079071 19.99 305.060913 13.845 314.094879 13.595 316.110657 13.466 343.121216 100.0 361.085938 16.353001 405.07843 11.706 423.087982 92.285004 451.093964 43.478001 END IONS BEGIN IONS TITLE=CCMSLIB00010149491 PEPMASS=451.093 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=MCE-DRUG NAME=Tedizolid phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 INCHIAUX=QCGUSIANLFXSGE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149491 SCANS=19767 149.722855 9.667 167.104309 15.439 173.522537 17.752001 197.051163 13.112 198.07222 11.352 199.067062 23.355 205.077164 15.496 213.082657 30.153999 214.090591 12.578 225.082947 47.091999 226.0905 48.575001 229.077988 11.298 237.083405 15.336 241.077911 21.212999 250.077484 10.206 255.104767 20.77 269.120453 35.895 281.120667 38.437 288.091675 38.312 303.079071 19.99 305.060913 13.845 314.094879 13.595 316.110657 13.466 343.121216 100.0 361.085938 16.353001 405.07843 11.706 423.087982 92.285004 451.093964 43.478001 END IONS BEGIN IONS TITLE=CCMSLIB00010149492 PEPMASS=451.093 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=MCE-DRUG NAME=Tedizolid phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 INCHIAUX=QCGUSIANLFXSGE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149492 SCANS=19768 197.051163 26.993999 198.07222 23.371 199.067062 48.080002 205.077164 31.902 213.082657 62.077999 214.090591 25.895 225.082947 96.945999 226.0905 100.0 229.077988 23.259001 237.083405 31.570999 241.077911 43.669998 250.077484 21.01 255.104767 42.758999 269.120453 73.896004 281.121063 79.129997 288.091675 78.871002 303.079071 41.153 305.060913 28.500999 314.094879 27.987 316.110657 27.721001 343.121063 96.851997 END IONS BEGIN IONS TITLE=CCMSLIB00010149493 PEPMASS=451.093 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=MCE-DRUG NAME=Tedizolid phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 INCHIAUX=QCGUSIANLFXSGE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149493 SCANS=19769 167.104309 15.439 281.120178 32.577999 343.121216 100.0 361.085938 16.353001 405.07843 11.706 423.087799 61.375 END IONS BEGIN IONS TITLE=CCMSLIB00010149494 PEPMASS=451.093 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=MCE-DRUG NAME=Tedizolid phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 INCHIAUX=QCGUSIANLFXSGE-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149494 SCANS=19770 149.722855 10.475 167.104309 11.405 173.522537 19.236 343.121582 18.854 423.088104 100.0 451.093964 47.112999 END IONS BEGIN IONS TITLE=CCMSLIB00010149495 PEPMASS=498.176 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=MCE-DRUG NAME=IDARUBICIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 INCHIAUX=XDXDZDZNSLXDNA-TZNDIEGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149495 SCANS=19771 41.038643 9.91 42.033894 4.821 43.017887 2.207 43.054287 11.42 44.049507 16.326 45.033546 21.011999 55.054256 1.814 56.049507 3.275 57.033527 1.865 58.065079 15.947 60.044327 15.449 67.054184 4.473 68.049431 3.504 69.033348 5.006 70.065109 0.936 71.049034 19.569 72.044281 20.254 82.065117 1.046 84.080719 14.935 86.059937 100.0 89.038483 1.798 91.054131 11.971 95.048973 4.645 105.033401 5.401 112.075638 1.556 112.112007 23.855 113.059586 12.8 113.115326 1.104 115.054115 6.375 126.127647 12.208 130.086136 97.188004 133.028351 3.17 148.096878 2.511 149.714493 6.147 149.717407 3.508 161.059708 1.365 173.023392 1.824 173.517136 2.482 173.521408 3.767 173.524536 4.22 173.529831 3.544 173.534271 1.98 178.077866 2.27 179.085861 2.332 189.069885 18.759001 191.085587 2.09 193.064774 1.104 207.080795 1.848 217.064972 15.2 219.080444 1.967 235.075485 1.479 245.059769 2.033 247.075302 1.134 247.108032 4.233 263.070251 2.879 273.055267 2.677 274.182648 9.227 274.684021 3.017 291.065979 23.07 333.076904 10.189 END IONS BEGIN IONS TITLE=CCMSLIB00010149496 PEPMASS=498.176 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=MCE-DRUG NAME=IDARUBICIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 INCHIAUX=XDXDZDZNSLXDNA-TZNDIEGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149496 SCANS=19772 44.049389 3.67 58.064945 7.038 60.044163 5.026 69.033241 5.151 71.048828 5.461 72.044182 11.565 84.080612 4.969 86.059807 39.891998 91.054031 4.673 95.048798 3.281 105.033356 2.939 112.11187 7.788 113.05954 13.17 126.127533 2.72 130.086121 100.0 148.096878 2.583 149.712769 2.636 173.517136 2.554 173.520828 3.876 173.529831 3.646 173.534271 2.038 247.108032 4.356 263.07016 2.962 274.183075 8.502 274.684814 2.401 291.066162 23.738001 333.076904 10.484 END IONS BEGIN IONS TITLE=CCMSLIB00010149497 PEPMASS=498.176 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=MCE-DRUG NAME=IDARUBICIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 INCHIAUX=XDXDZDZNSLXDNA-TZNDIEGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149497 SCANS=19773 44.049389 9.201 58.064945 17.643 60.044163 12.6 69.033279 11.049 71.048828 13.689 72.044182 28.99 84.080612 12.456 86.059799 100.0 91.054031 11.715 95.048798 8.225 105.033356 7.368 112.11187 19.523001 113.059647 9.662 126.127533 6.819 130.086365 11.746 173.520828 9.715 263.07016 7.426 291.066254 59.505001 END IONS BEGIN IONS TITLE=CCMSLIB00010149498 PEPMASS=498.176 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=MCE-DRUG NAME=IDARUBICIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 INCHIAUX=XDXDZDZNSLXDNA-TZNDIEGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149498 SCANS=19774 69.033134 2.887 72.04422 2.71 86.059807 12.923 113.059525 11.489 130.086105 100.0 173.517136 2.554 173.534271 2.038 247.108047 4.356 274.183075 8.196 274.684937 2.401 291.066101 18.624001 333.076843 10.484 END IONS BEGIN IONS TITLE=CCMSLIB00010149499 PEPMASS=498.176 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=MCE-DRUG NAME=IDARUBICIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 INCHIAUX=XDXDZDZNSLXDNA-TZNDIEGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149499 SCANS=19775 69.033272 5.915 72.044159 6.618 86.05983 25.834999 113.059525 15.124 130.086136 100.0 148.096878 2.967 149.712769 3.027 173.529831 4.187 247.108017 3.387 274.183075 9.763 274.684692 2.417 291.066101 22.764 333.076996 11.004 END IONS BEGIN IONS TITLE=CCMSLIB00010149500 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149500 SCANS=19776 89.038574 0.391 90.046379 0.645 91.054222 0.354 115.054321 0.387 139.054184 1.317 149.698746 0.667 149.707199 0.721 149.710587 1.871 149.713257 0.939 149.715607 2.475 149.717957 0.772 149.721069 0.859 149.723221 1.63 149.727768 0.56 149.73201 0.378 149.742126 0.356 151.054306 0.353 152.062057 1.469 153.057236 0.419 154.065079 0.368 163.054337 0.651 164.062149 3.962 165.069931 41.988998 166.065216 2.123 166.077835 0.537 167.073013 5.168 169.064789 0.386 173.517029 1.406 173.520523 1.755 173.523651 1.879 173.526672 1.465 173.535278 0.752 177.057373 0.652 178.065262 1.499 178.077866 2.399 179.073013 0.429 179.0858 4.199 180.09346 2.286 183.080566 0.796 190.065186 4.913 191.073013 47.757999 192.076797 0.58 192.080795 63.925999 193.078384 0.522 193.088638 100.0 193.09671 0.404 193.099045 0.682 194.074738 1.022 194.096466 18.17 195.080154 1.211 195.149353 1.147 202.077545 0.503 203.072968 0.674 204.080338 0.725 219.105209 0.859 229.032761 0.872 245.108246 0.897 246.115219 1.422 258.058411 20.448999 259.123016 0.386 353.096222 6.321 547.241028 1.055 593.274475 0.707 END IONS BEGIN IONS TITLE=CCMSLIB00010149501 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149501 SCANS=19777 165.069794 7.402 173.517029 3.388 173.519943 4.229 173.522125 4.367 173.527283 3.53 173.535278 1.812 178.077866 5.78 179.0858 10.118 180.09346 5.507 192.081207 4.061 193.08873 100.0 194.074738 2.463 194.096497 43.782001 195.080154 2.918 195.149353 2.763 204.079803 1.748 219.105209 2.071 229.032761 2.1 245.108246 2.162 246.115219 3.427 258.058899 16.568001 353.096405 15.231 547.241028 2.543 593.274475 1.703 END IONS BEGIN IONS TITLE=CCMSLIB00010149502 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149502 SCANS=19778 165.069794 7.402 173.517639 3.388 173.519943 4.229 173.535278 1.812 178.077866 5.78 179.085709 10.118 180.09346 5.507 192.081207 4.061 193.088715 100.0 194.074738 2.463 194.096451 43.782001 195.080154 2.918 204.079803 1.748 219.105209 2.071 229.032761 2.1 245.108246 2.162 246.115219 3.427 258.058838 12.384 END IONS BEGIN IONS TITLE=CCMSLIB00010149503 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149503 SCANS=19779 173.516281 16.576 173.527237 21.305 179.08609 20.474001 193.089462 14.376 194.097229 11.552 195.149353 16.674999 258.058929 100.0 353.096344 91.931 547.241028 15.348 END IONS BEGIN IONS TITLE=CCMSLIB00010149504 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149504 SCANS=19780 173.522125 100.0 173.527344 57.598999 353.09671 63.120998 593.274475 38.997002 END IONS BEGIN IONS TITLE=CCMSLIB00010149505 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149505 SCANS=19781 173.517639 38.594002 173.535278 20.643 193.08873 100.0 194.096344 37.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010149506 PEPMASS=593.279 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=MCE-DRUG NAME=sparsentan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149506 SCANS=19782 173.527237 100.0 258.059113 65.914001 353.096161 87.57 END IONS BEGIN IONS TITLE=CCMSLIB00010149507 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149507 SCANS=19783 42.033844 6.725 43.017887 1.405 45.033501 7.739 45.573669 1.67 45.575817 1.92 55.017624 3.061 56.049377 79.940002 56.054188 2.04 57.033325 4.278 57.057182 5.21 58.065041 11.662 61.028179 3.955 69.033272 1.654 72.044205 3.51 73.028282 4.162 81.03331 4.103 82.064827 1.704 85.028122 3.842 86.059921 5.354 97.02816 2.27 103.038757 16.083 129.069733 1.686 149.701706 1.141 149.707947 1.944 149.713425 2.276 149.715561 6.915 149.717957 2.661 149.720581 2.085 149.727051 1.44 157.064667 4.789 173.515472 2.184 173.521637 3.84 173.524902 3.993 173.527359 2.366 173.532883 1.922 193.088715 2.636 194.092819 1.972 195.08049 2.139 226.077667 1.329 227.085449 0.984 228.093903 2.503 229.101288 2.17 239.085831 6.168 240.093414 8.897 241.101364 5.161 244.087433 1.668 252.093521 4.701 253.101212 9.014 254.10907 7.973 255.080475 0.921 255.117126 9.608 257.096222 8.26 263.085449 0.741 264.093964 1.799 265.10141 9.0 266.108612 2.374 267.116821 6.641 268.08847 5.47 268.124817 2.4 269.096619 6.4 269.131165 1.645 270.10437 2.292 271.112152 2.749 276.093964 1.809 277.102142 2.707 278.109741 2.64 279.117584 4.964 280.125061 3.322 281.096436 8.278 281.132904 1.891 282.104492 18.545 283.112305 14.759 283.148468 1.753 285.091492 5.487 286.125183 2.065 293.096771 3.569 293.132965 2.385 294.105042 3.182 295.112335 11.638 295.148438 0.967 296.120453 6.47 297.091278 6.144 297.12796 3.927 306.104706 1.927 307.112732 3.986 308.119904 6.373 309.128235 1.791 310.099152 18.118999 311.106934 8.831 311.143494 4.194 321.12793 3.258 323.106537 3.339 323.143372 4.391 324.114807 10.159 325.122772 3.211 333.127441 1.09 336.114716 4.334 337.123688 1.732 339.137909 3.027 340.16925 3.85 349.123077 3.885 351.137817 3.982 368.16452 40.756001 377.116455 1.828 382.180634 6.39 388.154694 6.172 410.175262 100.0 424.191101 2.522 434.175293 6.607 448.187897 1.602 448.19281 2.101 452.185974 8.518 464.183777 1.786 476.185608 13.251 530.215393 3.989 END IONS BEGIN IONS TITLE=CCMSLIB00010149508 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149508 SCANS=19784 45.033424 2.88 45.573669 1.67 45.576138 1.92 55.017624 3.061 56.049301 79.940002 56.054188 2.04 57.033325 4.278 57.057114 5.21 58.064941 11.662 61.028179 3.955 69.033272 1.654 72.04409 3.51 73.028259 4.162 81.033257 4.103 82.064827 1.704 85.028122 3.842 86.059837 5.354 97.02816 2.27 103.038757 16.083 129.069733 1.686 157.064682 4.789 173.515472 2.184 173.521622 3.84 173.528168 2.366 173.532883 1.922 193.088715 2.636 194.092819 1.972 195.080597 2.139 228.09407 2.503 229.101288 2.17 239.086197 5.512 240.093689 5.858 241.101471 5.161 244.087433 1.668 252.093765 4.701 253.101242 9.014 254.109116 7.973 255.117325 9.608 257.096252 8.26 264.09436 1.799 265.101593 9.0 266.108612 2.374 267.116852 6.641 268.088684 4.648 268.124847 2.4 269.096771 6.4 269.131165 1.645 270.10437 2.292 271.112152 2.749 276.093964 1.809 277.102142 2.707 278.109741 2.64 279.117584 4.964 280.125153 3.322 281.096771 8.246 281.132904 1.891 282.104675 18.545 283.112518 14.759 283.148468 1.753 285.091492 5.487 286.125183 2.065 293.096924 3.569 293.133087 2.385 294.105042 3.182 295.112457 11.638 296.120605 6.47 297.091431 6.144 297.128235 3.927 306.104706 1.927 307.112732 3.986 308.119843 6.373 309.128235 1.791 310.099396 18.118999 311.107178 8.831 311.144073 2.61 321.128326 3.258 323.106384 3.339 323.143341 4.391 324.115082 10.159 325.123322 3.211 336.114716 4.334 337.123688 1.732 339.138062 2.881 340.168854 3.85 349.123077 3.885 351.137604 3.982 368.16449 40.756001 377.116455 1.828 382.180725 6.39 388.154694 6.172 410.17514 100.0 424.191101 2.522 434.175293 6.607 448.187897 1.602 448.19281 2.101 452.185974 8.518 464.183777 1.786 476.185608 13.251 530.215393 3.989 END IONS BEGIN IONS TITLE=CCMSLIB00010149509 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149509 SCANS=19785 45.03339 3.602 55.017624 3.829 56.04929 100.0 56.054188 2.552 57.033298 5.351 57.057114 6.518 58.064903 14.589 61.028175 4.948 69.033272 2.069 72.04409 4.391 73.028168 5.206 81.033257 5.132 82.064827 2.132 85.028099 4.806 86.059807 4.245 97.02816 2.84 103.03875 7.196 129.069733 2.11 157.064682 5.991 173.522339 4.283 173.532761 2.404 193.088715 3.298 194.092819 2.466 195.080597 2.676 228.09407 3.131 229.101288 2.714 239.086197 6.895 240.093689 7.328 241.101471 6.456 244.087433 2.086 252.093765 5.881 253.101242 11.276 254.109116 9.974 255.117325 12.019 257.096252 10.333 264.09436 2.251 265.101593 11.258 266.108612 2.969 267.116852 8.307 268.088684 5.815 268.124847 3.002 269.096771 8.006 269.131165 2.057 270.10437 2.867 271.112152 3.438 276.093964 2.263 277.102142 3.386 278.109741 3.302 279.117584 6.21 280.125153 4.156 281.096771 10.315 281.132904 2.366 282.104675 23.198999 283.112518 18.462999 283.148468 2.193 285.091492 6.863 286.125183 2.583 293.096924 4.465 293.133087 2.983 294.105042 3.981 295.112457 14.559 296.120605 8.094 297.091431 7.686 297.128357 4.913 306.104706 2.41 307.112732 4.987 308.119843 7.973 309.128235 2.241 310.099396 22.666 311.107178 11.047 311.144684 3.265 321.128326 4.075 323.106384 4.177 324.115082 12.709 325.123322 4.017 336.114716 5.422 337.123688 2.167 339.138824 2.373 349.123077 4.86 368.164886 3.44 377.116455 2.287 448.19281 2.629 END IONS BEGIN IONS TITLE=CCMSLIB00010149510 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149510 SCANS=19786 45.033485 1.49 45.573669 1.67 45.576138 1.92 56.049347 18.722 57.033375 2.209 58.065002 7.549 61.028198 1.43 73.028503 1.637 85.028145 3.423 86.05986 5.354 103.038757 16.083 173.514587 1.731 173.520981 3.84 173.533005 1.753 297.128052 3.032 311.142975 1.503 323.143341 4.391 325.123352 2.136 339.137543 2.881 340.168854 3.85 351.137604 3.982 368.164459 40.756001 382.180725 6.39 388.154694 6.172 410.175171 100.0 424.191101 2.522 434.175293 6.607 448.187897 1.602 452.185883 8.518 464.183777 1.786 476.185638 13.251 END IONS BEGIN IONS TITLE=CCMSLIB00010149511 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149511 SCANS=19787 173.516174 4.571 173.528168 4.951 410.175049 100.0 452.186066 12.826 476.185394 5.201 530.215393 8.349 END IONS BEGIN IONS TITLE=CCMSLIB00010149512 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149512 SCANS=19788 45.03339 3.602 55.017624 3.829 56.04929 100.0 56.05262 2.24 56.054188 2.552 57.033298 5.351 57.057114 6.518 58.064903 14.589 61.028175 4.948 69.033272 2.069 72.04409 4.391 73.028168 5.206 81.033257 5.132 82.064827 2.132 85.028099 4.806 86.059807 4.245 97.02816 2.84 103.03875 7.196 129.069733 2.11 157.064682 5.991 173.522339 4.283 193.088715 3.298 194.092819 2.466 195.080597 2.676 228.09407 3.131 229.101288 2.714 239.086197 6.895 240.093689 7.328 241.101471 6.456 244.087433 2.086 252.093765 5.881 253.101242 11.276 254.109116 9.974 255.117325 12.019 257.096252 10.333 264.09436 2.251 265.101593 11.258 266.108612 2.969 267.116852 8.307 268.088684 5.815 268.124847 3.002 269.096771 8.006 269.131165 2.057 270.10437 2.867 271.112152 3.438 276.093964 2.263 277.102142 3.386 278.109741 3.302 279.117584 6.21 280.125153 4.156 281.096771 10.315 281.132904 2.366 282.104675 23.198999 283.112518 18.462999 283.148468 2.193 285.091492 6.863 286.125183 2.583 293.096924 4.465 293.133087 2.983 294.105042 3.981 295.112457 14.559 296.120605 8.094 297.091431 7.686 297.128357 4.913 306.104706 2.41 307.112732 4.987 308.119843 7.973 309.128235 2.241 310.099396 22.666 311.107178 11.047 311.144684 3.265 321.128326 4.075 323.106384 4.177 324.115082 12.709 325.123322 4.017 336.114716 5.422 337.123688 2.167 339.138824 2.373 349.123077 4.86 368.164886 3.44 377.116455 2.287 448.19281 2.629 END IONS BEGIN IONS TITLE=CCMSLIB00010149513 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149513 SCANS=19789 45.033485 1.49 45.573669 1.67 45.576138 1.92 56.049347 18.722 57.033375 2.209 58.065002 7.549 61.028198 1.43 73.028503 1.637 85.028145 3.423 86.05986 5.354 103.038757 16.083 173.514587 1.731 173.533005 1.753 297.128052 3.032 311.142975 1.503 323.143341 4.391 325.123352 2.136 339.137543 2.881 340.168854 3.85 351.137604 3.982 368.164459 40.756001 382.180725 6.39 388.154694 6.172 410.175171 100.0 424.191101 2.522 434.175293 6.607 448.187897 1.602 452.185883 8.518 464.183777 1.786 476.185638 13.251 END IONS BEGIN IONS TITLE=CCMSLIB00010149514 PEPMASS=650.26 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=MCE-DRUG NAME=Sibofimloc [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1 INCHIAUX=SFHMWDMKUYVSQJ-VECBPBMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149514 SCANS=19790 173.528168 4.951 410.175049 100.0 452.186066 12.826 476.185394 5.201 530.215393 8.349 END IONS BEGIN IONS TITLE=CCMSLIB00010149515 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149515 SCANS=19791 41.038651 0.918 46.968342 0.298 48.984001 0.347 50.01516 0.229 51.022976 2.926 52.030781 0.264 53.038628 1.99 55.054291 0.138 62.015102 3.399 63.022926 3.224 65.038574 13.082 67.054207 0.742 69.033348 0.979 69.044502 4.138 72.983925 9.082 74.999596 0.505 76.030785 0.116 77.038574 4.667 78.046379 5.97 79.054176 4.895 82.052361 0.327 82.944923 0.552 86.015038 0.211 87.022896 0.683 88.030724 2.683 89.038551 32.874001 89.041069 0.467 91.054199 34.492001 91.056976 0.728 93.069862 1.717 95.049133 10.721 96.983948 3.351 98.999596 11.649 102.046387 0.513 103.054199 4.988 104.062019 7.895 105.044731 1.328 105.069809 1.071 106.945038 0.16 107.085449 7.046 109.064789 0.923 111.043892 0.316 115.054214 2.316 116.062035 0.137 117.069817 4.312 119.060226 0.124 119.080452 0.471 119.085457 86.165001 119.089134 0.868 119.092766 0.749 119.105377 0.372 121.06469 0.198 122.99958 22.226 123.001671 0.201 123.004745 0.141 123.080452 0.282 124.007431 9.724 129.054596 0.33 132.960632 3.593 133.064804 1.166 135.080429 3.647 147.065552 0.255 149.704865 0.229 149.712997 0.248 149.716232 0.487 149.720474 0.253 149.728149 0.127 158.94574 0.395 158.966339 0.24 158.968567 0.629 158.976364 100.0 158.98407 0.729 158.986267 0.252 158.988373 0.164 173.517487 0.265 173.525543 0.432 173.531677 0.242 227.014175 3.112 414.994385 5.632 END IONS BEGIN IONS TITLE=CCMSLIB00010149516 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149516 SCANS=19792 69.033348 1.59 69.044502 6.72 79.053925 0.828 82.052361 0.531 91.054031 6.264 103.054108 0.56 104.062065 0.659 105.069695 0.632 107.085365 5.196 109.064857 0.502 111.043892 0.513 117.069656 1.544 119.085449 72.904999 119.093094 1.216 119.105377 0.605 122.99958 1.956 124.007462 0.564 129.054596 0.535 132.960587 0.427 133.06485 1.554 135.080429 5.922 147.065552 0.413 158.94574 0.641 158.976379 100.0 173.517487 0.43 173.526337 0.679 173.531677 0.394 227.014404 3.657 414.994385 9.146 END IONS BEGIN IONS TITLE=CCMSLIB00010149517 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miconazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149517 SCANS=19793 69.033348 1.59 69.044495 4.227 79.053925 0.828 82.052361 0.531 91.054031 6.264 103.054108 0.56 104.062065 0.659 105.069695 0.632 107.085373 5.196 109.064857 0.502 117.069656 1.544 119.085419 53.872002 119.093193 0.901 122.99958 1.956 124.007462 0.564 132.960587 0.427 133.06485 0.956 135.08046 1.303 158.94574 0.641 158.976395 100.0 173.526337 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010149518 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miconazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149518 SCANS=19794 69.033264 1.562 69.044456 9.538 91.05397 1.284 107.08532 1.647 111.043892 0.729 119.085373 100.0 119.093025 1.726 119.105392 0.858 129.054565 0.672 133.064743 1.891 135.080338 7.635 158.976349 92.386002 173.517487 0.611 227.014526 5.191 414.995605 4.976 END IONS BEGIN IONS TITLE=CCMSLIB00010149519 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miconazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149519 SCANS=19795 69.033455 1.032 69.04467 3.167 91.054108 0.61 119.085548 100.0 119.105362 0.824 129.054611 0.734 133.064957 2.132 135.080521 8.123 147.065552 0.567 158.97641 21.535 173.531677 0.54 227.014175 2.869 414.993896 12.545 END IONS BEGIN IONS TITLE=CCMSLIB00010149520 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(-)-verapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 INCHIAUX=SGTNSNPWRIOYBX-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149520 SCANS=19796 41.272385 0.194 42.033878 0.172 43.017941 0.177 44.04958 0.155 45.033592 0.234 50.015144 0.19 51.02298 5.32 52.030853 0.143 53.038631 1.025 55.017883 0.709 57.033569 0.282 58.065109 3.028 63.022961 0.142 65.038582 4.127 66.046394 0.273 67.05423 0.173 76.030746 0.608 77.038574 10.283 78.04641 4.462 79.054222 14.637 79.056297 0.24 80.049454 0.212 81.033493 0.199 81.057297 0.388 81.069901 0.204 84.080757 0.755 89.038574 1.071 90.046432 3.017 91.054237 23.077999 91.056824 0.364 92.02565 0.269 92.062065 1.106 93.069908 2.423 94.041336 0.469 94.065102 0.903 95.049149 11.557 95.072968 0.146 96.057007 0.36 96.08075 1.293 102.046417 2.054 103.054237 10.426 104.06205 2.732 105.033485 1.743 105.044739 1.703 105.069878 11.189 107.049156 11.709 107.072975 0.133 107.085609 0.223 108.057053 0.25 108.08078 0.449 109.064835 0.349 110.096443 0.461 115.054276 0.311 117.069946 0.175 118.041344 3.74 119.049187 8.601 120.056999 3.935 121.064827 9.293 122.036293 0.155 122.072678 2.239 122.096397 0.675 123.044022 0.137 123.08049 0.485 123.104248 0.127 124.051811 0.185 131.049194 1.553 132.057053 0.473 133.028458 0.482 133.064835 4.806 134.072662 11.375 135.044083 16.698 135.08049 2.643 136.05188 0.38 137.059891 0.368 137.096176 0.232 138.067673 0.434 139.075134 0.317 145.064743 0.214 146.059998 0.158 146.072678 0.493 147.080505 0.135 149.059769 2.85 149.715607 0.825 149.718277 0.169 150.060303 0.25 150.067581 34.244999 150.073807 0.292 150.082001 0.308 151.039047 1.203 151.075378 2.345 152.062119 0.406 157.065018 0.133 164.083466 0.126 165.058411 0.346 165.070084 0.342 165.074829 0.317 165.080536 0.236 165.082855 0.597 165.091125 100.0 165.099426 0.646 165.104065 0.173 165.123749 0.432 172.07605 0.242 173.518066 0.374 173.522324 0.541 173.525818 0.499 173.531311 0.346 174.091385 0.2 176.070831 0.522 177.091293 1.447 187.099274 0.206 188.070908 0.146 191.106827 0.195 197.096313 0.144 202.086441 0.198 203.094086 0.141 212.119827 0.231 217.10997 0.199 218.117889 0.721 230.117722 0.129 243.138504 0.285 245.141174 0.146 260.164703 6.848 261.159882 1.175 303.207153 2.762 455.290558 6.014 END IONS BEGIN IONS TITLE=CCMSLIB00010149521 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(-)-verapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 INCHIAUX=SGTNSNPWRIOYBX-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149521 SCANS=19797 58.065056 6.125 79.054085 3.34 84.080719 1.002 91.054237 1.532 95.049049 0.871 96.080711 1.124 103.054146 3.609 104.061836 0.719 105.069794 12.219 107.049042 1.574 118.041206 1.849 119.04924 1.116 120.056908 1.742 121.064674 2.435 122.072693 0.974 122.096375 1.383 131.049118 0.718 133.064789 8.3 134.072617 6.692 135.043976 3.904 135.080444 3.698 136.051804 0.778 137.060104 0.747 138.067749 0.888 139.075043 0.65 149.05954 0.943 150.067551 38.817001 150.082001 0.632 151.075363 4.804 165.058411 0.71 165.074829 0.649 165.091141 100.0 165.123749 0.886 173.518066 0.767 173.521439 1.108 173.531311 0.709 177.091461 2.965 218.11792 1.477 243.138672 0.584 260.164856 5.295 261.15976 1.544 303.207153 5.659 455.290558 12.323 END IONS BEGIN IONS TITLE=CCMSLIB00010149522 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(-)-verapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 INCHIAUX=SGTNSNPWRIOYBX-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149522 SCANS=19798 58.064976 11.883 79.054039 6.48 84.080719 1.944 91.054123 2.972 95.049049 1.69 96.080612 2.18 103.054146 7.003 104.061836 1.394 105.069748 23.708 107.049042 3.055 118.041206 3.587 119.04924 2.165 120.056938 3.379 121.064674 4.724 122.072693 1.89 122.096252 2.684 131.049118 1.393 133.064728 16.104 134.072617 12.983 135.043976 7.575 135.080414 7.174 136.051804 1.509 137.060104 1.448 138.067749 1.724 139.075043 1.261 149.05954 1.83 150.067535 75.311996 150.082001 1.226 151.075363 9.321 165.091187 100.0 173.521439 2.15 177.091522 5.752 218.118149 2.866 260.165405 2.232 END IONS BEGIN IONS TITLE=CCMSLIB00010149523 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(-)-verapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 INCHIAUX=SGTNSNPWRIOYBX-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149523 SCANS=19799 165.074829 2.889 165.091217 100.0 173.531311 3.158 303.207489 12.317 455.290558 54.893002 END IONS BEGIN IONS TITLE=CCMSLIB00010149524 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=(-)-verapamil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 INCHIAUX=SGTNSNPWRIOYBX-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149524 SCANS=19800 58.065182 3.853 79.054314 0.721 91.054527 0.604 96.080894 0.615 105.069939 3.956 120.056808 0.615 122.096565 0.932 133.064957 3.179 134.072632 1.796 135.044022 0.655 135.08049 2.153 150.067581 22.066 151.075363 3.056 165.058411 0.71 165.091095 100.0 165.123749 0.886 173.518066 0.767 177.09137 1.946 218.117599 1.03 243.138672 0.584 260.164734 5.295 261.15976 1.544 303.20697 5.659 END IONS BEGIN IONS TITLE=CCMSLIB00010149525 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149525 SCANS=19801 42.033928 1.898 51.02298 1.606 55.017857 0.794 55.054241 1.319 59.04911 11.675 63.022953 2.035 65.038574 4.422 70.065109 1.019 74.01506 1.395 75.022926 1.926 76.030769 1.824 77.038528 3.868 78.046371 1.244 80.049446 2.315 85.064751 3.897 87.022896 2.569 89.038597 2.064 91.054214 3.333 92.049477 0.752 93.069633 3.436 94.065216 0.771 95.049103 3.806 98.015129 2.89 99.022972 1.394 100.030731 1.133 102.046402 2.913 103.054199 1.887 105.044525 0.816 106.065125 10.42 107.07296 17.478001 108.056892 1.132 109.064568 2.905 110.015076 1.046 110.059929 0.952 111.022903 2.266 113.038589 2.477 115.054199 4.24 118.065163 0.751 119.049149 1.022 119.072807 0.941 122.015129 1.062 122.059914 0.931 123.022934 1.096 123.068016 0.789 123.080612 1.823 125.038544 2.47 126.046402 7.112 126.054916 1.405 126.090912 1.836 127.05423 2.186 128.0495 0.792 128.061966 1.455 129.069794 0.777 135.043945 0.828 135.067947 2.409 137.03862 1.67 139.054245 11.3 140.049484 3.556 140.061996 0.956 140.070633 2.288 141.057236 3.932 141.069824 5.311 142.065125 3.222 145.064835 1.856 149.038696 1.293 149.059708 2.591 149.701263 1.051 149.708328 1.696 149.710327 0.776 149.71312 2.365 149.716705 4.388 149.719193 2.716 149.72171 2.054 149.730331 1.145 150.046448 17.561001 150.091339 55.561001 150.09494 0.804 151.05426 4.796 152.049469 1.251 152.062057 27.794001 153.057312 4.849 153.069839 3.541 154.065109 10.409 155.072906 2.25 156.080597 0.726 159.044067 1.763 164.049561 0.916 164.062119 1.448 165.069931 35.410999 166.065216 4.672 166.07782 2.399 167.049149 0.963 167.073044 21.266001 167.085693 2.526 168.080841 27.955 169.05246 0.779 169.06485 1.374 169.088654 6.228 170.060074 2.95 170.096481 5.331 171.044388 0.839 171.080399 1.035 172.039429 2.366 172.051834 1.768 173.047272 6.862 173.060013 0.894 173.520737 0.804 173.523712 5.281 173.526535 4.755 173.530472 2.642 174.055115 1.464 175.062958 1.142 176.061981 0.841 176.070618 3.334 177.057358 1.23 177.07016 1.367 178.06517 2.228 178.077774 9.676 179.07309 2.088 179.085602 8.097 180.057083 2.455 180.080872 5.495 180.09343 6.331 181.052277 1.762 181.064896 2.924 181.088699 2.335 181.101364 0.776 182.060196 5.053 182.072617 1.955 182.096603 2.631 183.067978 8.308 184.075684 1.075 185.059814 1.822 187.062897 1.618 189.069946 4.653 190.065216 1.424 190.077774 5.411 191.073013 6.497 191.085556 19.658001 192.080826 15.897 192.093369 9.687 193.064896 6.829 193.088684 10.108 193.101212 4.879 194.06012 1.868 194.072769 0.806 194.096512 14.709 195.067993 1.44 195.080551 7.864 195.104446 1.068 196.075699 6.9 196.112152 1.291 197.060028 0.981 197.083633 1.722 198.055023 12.125 198.06749 1.382 198.09137 5.245 199.06282 9.305 199.075562 0.922 199.098999 0.828 200.070816 1.678 202.077789 1.562 203.085693 1.009 204.080841 1.657 205.064667 1.337 205.088791 1.181 206.060211 1.131 206.096603 2.494 207.068024 4.136 207.080612 12.803 207.104462 2.722 208.07579 2.066 208.088455 12.904 208.112274 17.983 209.059891 3.931 209.083801 1.064 209.095993 0.719 209.12001 1.277 210.055099 2.023 210.067688 0.758 210.091507 2.133 210.127731 1.336 211.062988 27.525 211.075607 2.244 212.070755 10.143 213.078568 1.335 214.086548 1.053 215.070923 1.563 216.102158 1.155 218.0728 1.076 219.080673 3.525 220.07579 3.959 220.088364 4.482 221.059937 1.937 221.083817 2.1 221.096298 2.453 222.054993 1.556 222.067795 1.297 222.091522 12.68 223.063004 3.467 223.075546 4.52 223.09935 2.728 223.111923 25.924999 224.070801 4.692 224.107208 2.016 225.078751 1.749 226.086441 94.940002 226.122726 2.576 227.057846 7.253 227.070358 1.074 227.094238 100.0 228.065628 2.016 228.102081 5.299 229.085876 1.63 229.110199 2.993 233.096054 0.956 234.091354 0.913 235.062866 2.154 235.075546 4.825 235.099503 1.007 236.070755 1.477 236.083405 8.337 236.107147 7.222 237.054855 0.993 237.07869 1.906 237.091171 1.667 237.11528 0.806 238.086533 6.112 238.122849 5.946 239.09433 1.768 240.102219 26.353001 242.081589 3.418 248.07074 1.496 249.09082 1.196 250.086411 24.875999 250.098969 7.105 251.094284 32.985001 251.106766 91.078003 252.066498 0.786 252.078323 3.205 252.102081 31.643 253.0858 2.186 253.109924 3.996 254.081207 0.847 254.117722 3.035 255.101898 1.613 255.125687 1.155 256.096985 0.922 264.102051 3.591 266.081421 0.935 266.094177 1.47 266.117706 67.484001 267.12561 26.487 268.097168 4.366 268.133453 4.268 270.112335 2.378 282.112885 3.076 283.121094 2.943 284.128601 5.229 298.144287 41.0 316.155945 1.932 532.255676 15.031 END IONS BEGIN IONS TITLE=CCMSLIB00010149526 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149526 SCANS=19802 59.048962 7.428 93.069633 8.382 109.064453 7.085 123.080887 3.526 126.090912 4.479 150.091141 25.666 173.522339 7.985 173.526917 11.599 173.530472 6.443 176.070496 8.133 191.085251 4.142 208.111893 4.175 215.071243 3.812 223.075638 7.022 223.112076 4.165 226.086472 15.193 227.09433 18.966999 229.085709 3.975 229.110275 7.3 238.086945 4.929 240.102448 22.865999 242.081772 6.056 251.106094 12.822 253.08548 5.331 253.110031 4.829 255.101898 3.935 266.117645 27.410999 267.125854 14.145 268.097443 6.063 268.133545 3.835 270.111908 5.799 283.121582 3.961 284.128601 12.754 298.144348 100.0 316.155945 4.712 532.255676 36.660999 END IONS BEGIN IONS TITLE=CCMSLIB00010149527 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149527 SCANS=19803 59.048962 28.940001 93.069633 32.655998 109.064751 20.554001 123.080887 13.739 150.091278 100.0 173.526917 45.191002 173.531342 21.789 176.070801 30.152 191.085251 16.138 208.111893 16.266001 215.071243 14.851 223.075806 27.358999 223.112076 16.226999 226.086761 59.195 227.094543 68.295998 229.110519 28.441 238.086945 19.204 240.10257 89.092003 242.081772 23.594 251.106216 18.58 253.110031 18.816 266.117981 74.446999 267.126282 50.924 268.097443 23.624001 270.111786 20.676001 270.114502 15.706 283.121582 15.432 284.129456 20.969999 298.144806 71.148003 END IONS BEGIN IONS TITLE=CCMSLIB00010149528 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149528 SCANS=19804 173.522842 18.438 298.144714 100.0 532.255676 84.655998 END IONS BEGIN IONS TITLE=CCMSLIB00010149529 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149529 SCANS=19805 109.064224 7.085 126.090912 4.479 150.091003 24.768 173.521744 6.942 173.529724 6.443 176.070221 8.133 223.075439 6.02 226.08609 12.216 227.094116 18.966999 229.085709 3.975 229.109863 4.279 240.102219 10.86 251.106049 12.822 253.08548 5.331 255.101898 3.935 266.117432 27.410999 267.125458 14.145 268.133545 3.835 270.11203 5.799 284.128235 12.754 298.144135 100.0 316.155945 4.712 END IONS BEGIN IONS TITLE=CCMSLIB00010149530 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149530 SCANS=19806 59.049046 16.431 93.069664 32.655998 109.064758 17.801001 123.080887 13.739 150.091278 100.0 173.526917 45.191002 176.070847 29.267 191.085953 14.302 208.111893 16.266001 215.071243 14.851 223.07605 27.153 223.112076 16.226999 226.086761 59.195 227.094635 63.008999 229.110168 28.441 238.087143 19.204 240.102493 84.189003 242.081726 16.959999 251.105652 18.229 266.118073 74.446999 267.126312 48.791 268.098083 23.336 270.114502 15.706 283.121582 15.432 284.129211 20.969999 298.144867 57.403 END IONS BEGIN IONS TITLE=CCMSLIB00010149531 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149531 SCANS=19807 173.523087 17.011 298.144775 100.0 532.255554 84.655998 END IONS BEGIN IONS TITLE=CCMSLIB00010149532 PEPMASS=532.254 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=MCE-DRUG NAME=harringtonine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 INCHIAUX=HAVJATCHLFRDHY-KSZYUSJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149532 SCANS=19808 109.064186 4.108 126.090912 4.479 150.090958 21.719 173.521744 6.942 176.070282 6.953 223.075424 6.02 226.085953 9.912 227.094208 18.495001 229.085709 3.975 229.109665 4.279 240.101898 10.86 251.105789 12.658 253.08548 5.331 266.11731 27.410999 267.125366 14.145 268.133545 3.835 270.11203 5.799 284.128082 12.754 298.144135 100.0 316.155945 4.712 END IONS BEGIN IONS TITLE=CCMSLIB00010149533 PEPMASS=366.102 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=MCE-DRUG NAME=CLINAFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149533 SCANS=19809 40.676697 0.552 40.678791 0.538 41.038597 0.458 53.002106 0.588 54.046391 0.506 56.049294 0.955 57.013489 0.407 57.057095 0.733 58.06501 0.551 68.049232 0.615 70.064987 1.205 82.008644 0.242 131.016479 0.359 132.024323 6.45 146.039963 1.703 146.052521 0.647 147.035294 0.512 147.047913 0.419 149.710785 0.289 149.711929 0.395 149.715332 1.426 149.718246 0.886 149.720016 0.416 150.034805 0.282 152.049606 0.263 153.057358 0.444 154.040085 0.242 154.065063 0.816 154.993134 0.72 158.027405 0.698 158.040085 0.355 159.035248 1.124 160.043121 0.414 163.055374 0.238 164.050552 0.533 165.985428 0.402 166.993271 2.562 167.005875 0.457 168.001129 0.294 168.97258 0.717 169.009033 0.335 170.059998 0.242 172.055786 7.801 173.051025 9.797 173.063705 4.582 173.519669 0.607 173.523422 0.716 173.525864 0.561 173.529922 0.426 174.035172 0.243 174.05777 0.464 174.071533 0.758 176.037918 0.219 177.046021 0.269 179.06041 0.305 180.001053 0.299 181.008942 2.072 181.07608 0.693 182.00415 1.987 182.016846 0.323 185.003891 0.996 186.058807 0.93 187.066833 1.438 188.026398 0.352 189.045914 0.242 192.045563 0.912 192.996307 0.282 193.008911 0.534 193.076233 0.311 194.004196 12.536 195.011963 1.665 196.019913 2.184 196.032669 0.24 198.011902 0.277 199.042816 1.027 199.06665 2.015 200.050781 13.212 200.073868 1.046 201.05867 7.771 201.082306 3.266 202.066498 1.564 202.090332 3.24 207.012299 2.619 207.024689 1.49 207.05571 1.093 207.996536 0.297 208.019714 1.913 208.033401 1.041 211.06691 0.299 213.046188 0.295 213.059128 0.529 213.082657 1.442 214.052994 0.625 214.066513 0.777 215.061935 1.77 216.045364 0.574 218.072891 0.843 220.991333 0.48 221.004059 1.307 221.027908 0.509 221.071381 1.316 221.999435 1.509 223.007339 1.019 223.044037 0.582 224.015121 2.89 225.046158 0.229 226.054016 3.114 227.061905 6.86 228.069427 0.477 229.077408 1.564 230.08548 1.274 234.011887 0.301 234.035446 0.355 235.006226 0.506 235.01947 1.021 235.044067 1.113 235.993286 1.459 236.027466 10.517 236.045349 0.57 236.051376 67.982002 237.023605 0.544 239.061859 1.413 240.069504 0.421 241.040924 0.914 241.077835 1.389 242.085251 0.424 248.987137 0.834 249.059143 2.314 249.102707 0.679 251.002319 0.961 253.077637 1.444 254.001343 1.024 254.037704 0.355 255.057129 1.477 255.093155 0.849 263.038361 4.853 264.046143 30.396 265.053925 3.463 267.09259 0.541 269.012604 0.583 269.108765 4.19 270.116455 0.236 272.083191 0.64 273.066986 0.833 277.018036 0.831 277.054321 0.406 287.143097 0.918 303.070404 0.247 305.077148 0.366 305.085236 100.0 305.167572 0.743 309.043854 2.217 322.111908 1.418 338.069305 1.047 346.094238 0.424 349.074982 19.431999 366.049591 0.484 366.10144 33.138 366.147552 0.805 END IONS BEGIN IONS TITLE=CCMSLIB00010149534 PEPMASS=366.102 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=MCE-DRUG NAME=CLINAFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149534 SCANS=19810 40.676697 0.552 40.678791 0.538 41.038525 0.458 53.002003 0.588 56.049294 0.955 57.057095 0.733 58.06501 0.551 68.049232 0.615 70.064987 1.205 154.06517 0.556 172.055817 5.428 173.050812 2.355 173.06395 3.053 173.519669 0.607 173.523972 0.672 173.529922 0.426 174.057007 0.464 174.071823 0.758 181.076035 0.58 182.004089 0.936 186.058655 0.772 187.066925 1.438 192.045502 0.912 194.004364 7.942 195.011963 1.166 196.019974 2.184 199.042801 1.027 199.066666 2.015 200.050842 13.212 200.073257 1.046 201.058731 7.771 201.082214 2.714 202.066544 1.502 202.090378 3.24 207.012527 2.22 207.055786 1.093 208.01828 0.816 208.033905 1.041 213.059509 0.529 213.082764 1.442 214.052994 0.625 215.061996 1.77 216.045395 0.574 218.072891 0.843 221.004059 0.898 221.027863 0.481 221.071472 1.316 221.99971 1.509 223.007538 1.019 223.044037 0.582 224.015305 2.89 226.054062 3.114 227.062042 6.86 228.069412 0.464 229.077377 1.564 230.085785 1.265 235.004822 0.506 235.019058 0.813 235.044785 1.113 235.993286 1.459 236.027405 10.517 236.051666 67.982002 237.023605 0.544 239.062042 1.413 241.040924 0.914 241.078125 1.389 248.987137 0.834 249.059174 2.314 249.102905 0.679 251.002319 0.961 253.077713 1.444 254.001343 1.024 255.057129 1.477 255.093399 0.849 263.038544 4.198 264.046326 28.82 265.054077 2.653 267.092102 0.541 269.012604 0.583 269.108917 2.628 272.083191 0.64 273.066986 0.833 277.018036 0.831 287.143097 0.918 305.085175 100.0 305.167572 0.743 309.043854 2.217 322.111908 1.418 338.069305 1.047 346.094238 0.424 349.074982 19.431999 366.049591 0.484 366.10144 33.138 366.147552 0.805 END IONS BEGIN IONS TITLE=CCMSLIB00010149535 PEPMASS=366.102 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=MCE-DRUG NAME=CLINAFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149535 SCANS=19811 41.038525 0.673 53.002003 0.865 56.049294 1.405 57.057095 1.078 68.049232 0.904 70.064934 1.773 154.06517 0.817 172.055817 7.984 173.050812 3.465 173.06395 4.491 173.519669 0.893 174.057007 0.683 174.071823 1.114 181.076035 0.853 182.004089 1.376 186.058655 1.136 187.066925 2.115 192.045502 1.341 194.004364 11.682 195.011963 1.715 196.019974 3.213 199.042801 1.511 199.066666 2.964 200.050842 19.434 200.073257 1.539 201.058731 11.432 201.082214 3.992 202.066452 2.209 202.090378 4.766 207.012527 3.266 207.055786 1.608 208.01828 1.2 208.033905 1.532 213.059509 0.778 213.082764 2.121 214.052994 0.919 215.061996 2.604 216.045395 0.844 218.072891 1.239 221.004059 1.321 221.027863 0.708 221.071457 1.936 221.99971 2.22 223.007538 1.5 223.044037 0.857 224.015305 4.252 226.054062 4.581 227.062057 10.092 228.069412 0.683 229.077377 2.301 230.085785 1.861 235.004822 0.745 235.019058 1.196 235.044785 1.638 235.993286 2.146 236.027435 15.471 236.051666 100.0 237.023605 0.8 239.062042 2.079 241.040924 1.344 241.078125 2.043 248.987137 1.226 249.059174 3.404 249.102905 0.999 251.002319 1.414 253.077713 2.123 254.001343 1.506 255.057129 2.172 255.093399 1.249 263.038574 6.176 264.046478 42.394001 265.054688 3.902 267.092102 0.795 269.012604 0.858 269.109161 3.344 272.083099 0.732 273.066986 1.226 277.018036 1.223 305.086304 5.082 END IONS BEGIN IONS TITLE=CCMSLIB00010149536 PEPMASS=366.102 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=MCE-DRUG NAME=CLINAFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149536 SCANS=19812 58.06501 0.551 70.065102 0.615 173.529922 0.426 200.050858 0.746 202.066727 0.657 221.071518 0.427 227.061951 0.849 236.026703 0.458 236.051529 0.969 263.038422 1.213 264.045959 11.502 265.053436 2.212 269.108734 2.628 272.083252 0.64 287.143097 0.918 305.085052 100.0 305.167572 0.743 309.043854 2.217 338.068665 1.047 346.094238 0.424 349.074707 7.328 366.049591 0.484 366.101135 10.386 END IONS BEGIN IONS TITLE=CCMSLIB00010149537 PEPMASS=366.102 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=MCE-DRUG NAME=CLINAFLOXACIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149537 SCANS=19813 40.676697 1.115 40.678791 1.088 173.523972 1.358 264.045868 2.068 265.053772 1.436 305.085358 100.0 309.043884 1.945 322.111908 2.868 338.070404 1.258 349.075104 39.289001 366.101532 67.000999 366.147552 1.627 END IONS BEGIN IONS TITLE=CCMSLIB00010149538 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149538 SCANS=19814 41.038631 1.008 42.033871 10.668 43.054283 0.463 44.049519 1.357 45.033493 1.784 53.038563 0.155 54.033802 0.158 55.017864 0.39 55.041664 1.119 55.054222 0.428 56.049423 4.275 57.05724 6.493 58.065048 1.827 67.054184 1.521 68.04937 1.522 69.06971 1.017 70.06501 31.813999 70.069191 0.428 72.044327 0.276 77.03862 0.257 79.054085 1.211 84.080605 10.374 85.05217 0.336 86.059875 8.261 86.096222 3.074 87.067665 9.931 87.07016 0.188 88.0755 1.021 91.054161 0.206 93.069679 1.739 95.049095 0.771 96.080711 0.327 97.064575 1.156 100.075516 1.275 107.04908 0.228 112.075424 0.509 114.086594 0.366 114.088997 0.151 114.091187 100.0 114.093506 1.77 114.095901 1.071 114.099846 1.474 114.105003 0.974 114.109238 0.701 121.064697 0.377 121.100945 2.44 133.064606 0.69 145.064835 0.335 149.095688 0.78 149.711472 0.232 149.714203 0.834 149.717224 0.906 149.720337 0.174 158.072662 0.209 167.106476 0.616 173.520279 0.607 173.52301 0.644 173.525803 0.634 199.111664 1.101 304.190887 51.152 304.272064 0.379 320.185822 0.638 470.290009 5.55 END IONS BEGIN IONS TITLE=CCMSLIB00010149539 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149539 SCANS=19815 42.033649 2.495 45.033314 1.184 56.049164 1.989 57.056988 2.194 58.06477 0.983 68.048927 0.754 69.069443 0.656 70.064751 20.909 70.069191 0.624 79.053848 1.238 84.08033 9.542 86.059593 4.231 86.095924 2.898 87.067436 8.718 88.075272 0.762 93.069321 1.244 97.064301 0.783 100.075294 1.859 112.075333 0.742 114.090897 100.0 114.099846 2.148 114.105003 1.419 114.109238 1.022 121.100716 3.557 133.064346 0.594 149.095688 1.138 167.106476 0.897 173.520279 0.885 173.522446 0.938 173.526443 0.923 199.111572 0.755 304.190918 74.556999 304.272064 0.553 320.185822 0.931 470.290009 8.089 END IONS BEGIN IONS TITLE=CCMSLIB00010149540 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149540 SCANS=19816 42.033649 2.495 45.033314 1.184 56.049164 1.989 57.056988 2.194 58.06477 0.983 68.048927 0.754 69.069443 0.656 70.064758 20.909 70.069191 0.624 79.053848 1.238 84.080345 9.542 86.059593 4.231 86.095924 2.898 87.067429 8.718 88.075272 0.762 93.069321 1.244 97.064301 0.783 100.075294 1.859 112.07534 0.742 114.090904 100.0 114.099823 2.148 114.105186 1.419 114.109238 1.022 121.100708 0.963 133.064346 0.594 173.52037 0.885 173.522446 0.938 199.111572 0.755 304.191071 13.071 END IONS BEGIN IONS TITLE=CCMSLIB00010149541 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149541 SCANS=19817 70.064651 1.373 84.080101 0.819 87.067558 1.089 112.075325 0.696 114.090858 54.508999 114.099892 1.202 114.104546 0.749 121.1007 4.771 149.095703 1.526 167.106415 1.204 173.520157 0.994 173.526443 1.239 304.190918 100.0 304.272064 0.742 320.186462 1.248 470.290222 3.217 END IONS BEGIN IONS TITLE=CCMSLIB00010149542 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149542 SCANS=19818 114.090935 23.250999 121.100769 3.501 149.095642 1.253 167.106552 1.577 304.190887 100.0 320.184631 1.085 470.289948 17.719999 END IONS BEGIN IONS TITLE=CCMSLIB00010149543 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149543 SCANS=19819 42.033649 2.495 45.033314 1.184 56.049164 1.989 57.056988 2.194 58.06477 0.983 68.048927 0.754 69.069443 0.656 70.064735 20.909 70.069191 0.624 79.053848 1.238 84.080307 9.542 86.059555 4.231 86.095924 2.898 87.067398 8.718 88.075272 0.762 93.069321 1.244 97.064301 0.783 100.075294 1.859 112.07534 0.742 114.090858 100.0 114.099823 2.148 114.105186 1.419 114.109238 1.022 121.100708 0.963 133.064346 0.594 173.52037 0.885 199.111572 0.755 304.190887 13.071 END IONS BEGIN IONS TITLE=CCMSLIB00010149544 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149544 SCANS=19820 70.064651 1.373 84.080101 0.819 87.067558 1.089 112.075325 0.696 114.090851 54.508999 114.099892 1.202 114.104546 0.749 121.100677 4.771 149.095703 1.526 167.106415 1.204 173.520157 0.994 304.190887 100.0 304.272064 0.742 320.186462 1.248 470.290222 3.217 END IONS BEGIN IONS TITLE=CCMSLIB00010149545 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Artefenomel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149545 SCANS=19821 114.090958 23.250999 121.100769 3.501 149.095642 1.253 167.106552 1.577 304.190887 100.0 320.184631 1.085 470.289795 17.719999 END IONS BEGIN IONS TITLE=CCMSLIB00010149546 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149546 SCANS=19822 42.03389 1.239 45.033588 1.279 50.015152 0.311 51.022957 7.206 53.038612 1.438 54.033855 0.452 55.017879 0.315 63.022907 0.93 65.038544 5.244 66.046356 2.936 67.054237 0.302 77.038528 13.88 78.033813 2.978 78.046364 2.047 79.054176 3.56 80.049416 1.063 87.022804 0.601 89.038559 1.359 89.059532 2.284 90.046326 0.452 91.054184 14.828 92.025642 0.992 92.049423 1.692 92.062019 0.559 93.057251 21.024 93.069839 3.263 94.065086 3.795 95.049095 15.407 96.044449 0.582 102.046387 0.801 103.054192 22.771 104.049469 0.562 104.062004 1.366 105.033485 0.492 105.044701 2.274 105.057274 0.686 105.069893 2.824 106.028725 2.737 107.049126 3.989 110.05999 0.522 113.038536 1.296 114.04641 0.374 115.054199 3.227 116.049454 0.751 117.057159 0.284 117.069839 2.006 118.028717 0.472 118.065071 2.887 119.04911 3.35 119.072906 3.964 119.085487 0.936 120.056946 1.766 120.075554 0.498 120.078255 0.281 120.080742 100.0 120.082779 1.409 120.087265 0.274 121.064751 14.687 121.084251 0.716 122.072586 1.422 124.039299 1.355 125.038551 0.392 126.046387 1.908 128.062042 0.419 129.057343 0.3 130.028717 0.609 130.065109 0.372 131.049103 1.047 132.044357 0.622 132.0569 0.566 133.064774 0.942 133.085587 2.483 134.072601 1.401 135.044022 1.447 135.080444 1.376 137.038452 0.315 138.046463 0.852 139.054214 8.919 140.049469 7.102 140.061966 0.78 141.069855 4.471 145.028366 1.696 145.039581 0.371 145.064682 0.356 147.080414 0.904 148.088318 1.308 149.059692 8.219 149.0961 0.521 149.713379 0.534 149.715836 1.531 150.046402 1.108 150.067505 2.269 151.05423 1.662 152.049271 0.347 152.062012 0.989 153.057297 27.120001 153.069839 0.54 154.041321 0.644 155.049133 0.714 163.075394 0.978 164.049591 0.854 164.083313 20.562 165.057419 0.742 165.091125 38.356998 166.041489 0.631 166.065216 17.673 167.073013 28.552999 168.056992 0.459 168.080856 8.405 169.06485 3.246 170.059982 0.503 173.515549 0.742 173.521042 1.136 173.523773 1.358 173.527191 0.305 177.057343 0.759 177.111923 1.422 178.065216 2.077 179.049362 0.56 179.06041 0.501 179.072998 0.426 179.106842 21.277 180.04451 0.972 180.08078 0.415 181.052307 17.395 182.036362 1.614 184.075836 1.349 185.04718 0.392 186.055038 0.756 193.0522 0.764 194.06012 9.378 195.067932 11.892 196.075745 32.327999 197.059784 1.084 206.060196 1.894 206.117645 2.584 207.044159 0.365 207.067932 0.849 208.039673 0.337 209.047302 23.099001 211.063187 0.416 213.042068 0.295 221.047348 0.931 222.055191 2.052 223.062973 12.844 224.070847 30.233999 227.057739 0.658 237.042313 1.594 239.0578 0.915 240.06575 0.509 241.03717 0.414 252.050201 0.458 252.065659 73.636002 255.044998 0.306 255.052719 7.733 270.059631 0.57 270.062988 0.74 270.069519 0.797 270.076416 87.408997 279.091187 0.292 313.190521 0.945 340.118347 0.805 371.141174 0.714 382.154724 1.841 400.166077 3.276 564.250244 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00010149547 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149547 SCANS=19823 45.033588 2.49 89.059532 4.444 91.054207 1.861 93.06987 1.402 103.054245 2.09 105.070206 1.549 120.080841 80.862 121.064835 2.146 121.084305 1.393 133.085587 4.833 149.059753 1.79 150.067566 2.322 164.083466 16.187 165.091232 29.174999 173.515549 1.445 173.520844 2.211 173.525146 2.575 177.111923 2.767 179.106995 24.983 195.06813 1.834 196.075821 8.547 206.117645 5.029 223.062958 1.427 224.070984 21.749001 239.057632 1.78 252.065811 62.316002 255.052917 3.578 270.076508 100.0 313.190521 1.84 340.118347 1.566 371.141174 1.39 382.154724 3.582 400.166077 6.376 564.250244 11.657 END IONS BEGIN IONS TITLE=CCMSLIB00010149548 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149548 SCANS=19824 45.033569 2.475 89.059624 1.224 91.054207 1.861 93.06987 1.402 103.054245 2.09 105.070206 1.549 120.080826 69.149002 121.064835 2.146 149.059753 1.79 150.067566 2.322 164.08342 13.549 165.091248 18.354 173.520844 2.211 179.106995 7.822 195.06813 1.834 196.075821 8.547 206.117706 5.029 223.062958 1.427 224.070938 21.749001 239.057632 1.78 252.065765 41.529999 255.052917 3.578 270.076416 100.0 340.118347 1.566 382.154388 3.582 END IONS BEGIN IONS TITLE=CCMSLIB00010149549 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149549 SCANS=19825 89.059341 38.125 120.080612 11.495 133.085587 41.458 165.090607 23.614 173.525146 22.091999 177.111923 23.737 179.106705 19.179001 252.065109 16.539 270.075684 10.561 313.190582 13.059 371.141174 11.929 564.250244 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149550 PEPMASS=564.249 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=MCE-DRUG NAME=Elacridar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(cccc4OC)c5=O)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149550 SCANS=19826 45.033607 2.711 89.0597 4.713 120.080864 88.028999 121.084305 1.516 164.083496 17.622 165.091278 31.76 173.515549 1.573 179.107025 27.197001 206.117554 3.954 224.07132 3.131 252.065872 67.838997 270.076599 100.0 313.190491 2.003 382.155182 3.093 400.166077 6.941 END IONS BEGIN IONS TITLE=CCMSLIB00010149551 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149551 SCANS=19827 42.033825 0.244 44.013004 4.371 44.049374 2.18 44.778065 0.141 44.780342 0.175 50.015118 0.133 51.022957 2.715 52.030804 0.103 53.00222 17.243 53.013435 0.171 53.03857 39.082001 53.042274 0.175 54.033867 0.181 55.934238 0.239 56.04948 12.959 56.964771 0.207 58.064915 0.174 59.930027 0.35 60.957672 0.081 61.010422 0.413 62.989868 0.105 63.997677 0.116 65.038567 0.107 68.013069 0.684 69.486473 0.088 72.044174 6.077 72.080475 21.490999 72.085228 0.364 72.087692 0.453 72.089844 0.223 72.93708 0.113 76.998154 0.176 78.03373 1.878 78.491714 0.147 78.994629 0.104 79.021011 0.262 79.041603 1.051 79.053947 0.269 80.046677 0.08 80.049332 33.200001 80.051514 0.51 80.055031 0.436 80.057671 0.556 80.488258 0.084 86.00341 0.259 87.001396 0.121 87.999931 0.245 93.057167 0.919 96.044296 5.728 97.005127 0.077 99.488159 0.125 100.075485 0.888 100.485931 0.106 101.002853 4.08 101.079124 0.081 104.049385 0.14 105.044487 0.214 106.028511 1.162 106.064957 0.494 108.039932 0.427 108.044235 100.0 108.046944 0.992 108.051788 0.948 108.057465 0.987 108.061203 0.72 108.066277 0.284 108.080681 0.229 108.493332 0.169 108.995087 0.069 109.491287 0.226 110.096069 0.191 116.005066 0.168 117.002953 0.225 118.001595 0.186 123.055107 0.365 133.052155 0.19 133.076004 0.117 134.059906 0.397 135.055069 0.284 136.075348 0.238 149.070892 0.297 149.715775 0.221 149.718018 0.103 150.078659 0.359 151.086548 2.433 155.954666 0.393 179.063843 0.192 179.080475 0.501 179.117981 77.936996 179.155487 0.472 END IONS BEGIN IONS TITLE=CCMSLIB00010149552 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149552 SCANS=19828 42.033772 0.313 44.012997 5.609 44.049374 2.798 44.778065 0.18 44.780342 0.225 51.022842 0.337 53.002083 0.422 53.038445 11.226 53.04277 0.225 55.934238 0.307 56.049339 1.727 58.064915 0.224 59.930027 0.449 61.010368 0.53 72.044159 7.797 72.080475 27.573999 72.085228 0.468 72.087692 0.581 72.089844 0.286 78.033623 2.41 79.021011 0.336 79.041595 1.349 79.053947 0.345 80.049217 41.123001 80.055031 0.559 80.057671 0.714 86.003311 0.293 93.057137 1.179 96.044151 4.764 100.075485 1.139 101.002853 5.234 105.044487 0.274 106.028412 1.491 106.064888 0.633 108.044113 96.335999 108.051949 1.216 108.057465 1.266 108.061203 0.924 108.066277 0.364 110.096069 0.244 116.005066 0.216 117.002937 0.289 118.001595 0.238 123.055069 0.469 134.059906 0.51 135.055069 0.364 136.075348 0.305 149.070786 0.381 150.078568 0.461 151.086472 1.414 155.954666 0.505 179.063843 0.246 179.080475 0.643 179.117981 100.0 179.155487 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010149553 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149553 SCANS=19829 42.033772 0.66 44.012997 11.809 44.049385 5.89 51.022842 0.71 53.002083 0.888 53.038441 23.635 53.04277 0.474 55.934238 0.647 56.049339 3.635 58.064915 0.471 59.930027 0.945 61.010456 0.575 72.044167 16.417 72.080528 15.133 78.033615 5.075 79.021072 0.686 79.041466 2.84 79.053947 0.727 80.049217 86.582001 80.055031 1.178 80.057671 1.503 86.003311 0.618 93.057137 2.483 96.044151 10.03 100.075546 2.398 105.044487 0.577 106.028389 0.999 106.064888 1.333 108.044167 100.0 108.052292 0.968 108.057556 1.197 108.061188 0.799 110.096069 0.515 123.055069 0.987 134.059982 0.662 135.055069 0.767 149.070786 0.802 151.086243 0.816 END IONS BEGIN IONS TITLE=CCMSLIB00010149554 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149554 SCANS=19830 44.049324 0.58 53.038498 0.232 61.010338 0.55 72.044128 0.838 72.08046 28.622999 72.085213 0.485 72.087677 0.603 72.089844 0.296 78.033699 0.253 79.020958 0.349 80.049149 2.69 100.075394 0.807 101.002846 1.434 106.02845 1.548 108.044083 100.0 108.051865 1.262 108.057426 1.314 108.061211 0.959 108.066277 0.378 117.002876 0.3 134.05986 0.529 136.075348 0.317 150.078568 0.479 151.086517 1.467 155.95462 0.407 179.117966 34.479 END IONS BEGIN IONS TITLE=CCMSLIB00010149555 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149555 SCANS=19831 44.778065 0.18 44.780342 0.225 61.010349 0.524 72.080475 19.157 72.085251 0.3 72.087708 0.397 79.042465 0.197 80.049377 0.295 101.002853 5.234 106.028374 0.91 108.044106 49.563999 108.051872 0.689 108.061211 0.419 116.005066 0.216 117.002998 0.274 118.001595 0.238 151.086533 0.52 155.954712 0.505 179.063843 0.246 179.080475 0.643 179.117981 100.0 179.155487 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010149556 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149556 SCANS=19832 42.033772 0.66 44.012993 11.809 44.049385 5.89 51.022842 0.71 53.002083 0.888 53.038437 23.635 53.04277 0.474 56.049332 3.635 58.064915 0.471 72.044159 16.417 72.080521 15.133 78.033615 5.075 79.041458 2.84 79.053947 0.727 80.04921 86.582001 80.055031 1.178 80.057671 1.503 93.057083 2.483 96.044151 10.03 100.075493 2.398 105.044487 0.577 106.028389 0.999 106.064888 1.333 108.044151 100.0 108.051758 0.968 108.057556 1.197 108.061188 0.799 110.096069 0.515 123.055069 0.987 134.059982 0.662 135.055069 0.767 149.070786 0.802 151.086243 0.816 END IONS BEGIN IONS TITLE=CCMSLIB00010149557 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149557 SCANS=19833 44.049324 0.58 53.038498 0.232 72.044052 0.838 72.08046 28.622999 72.085213 0.485 72.087677 0.603 72.089844 0.296 78.033699 0.253 80.049156 2.69 100.075356 0.807 101.002838 0.713 106.028465 1.548 108.044083 100.0 108.051857 1.262 108.057426 1.314 108.061211 0.959 108.066277 0.378 134.05986 0.529 136.075348 0.317 150.078568 0.479 151.086487 1.467 179.117966 34.479 END IONS BEGIN IONS TITLE=CCMSLIB00010149558 PEPMASS=179.118 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=MCE-DRUG NAME=Nikethamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cnccc1 INCHI=InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 INCHIAUX=NCYVXEGFNDZQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149558 SCANS=19834 44.778065 0.18 44.780342 0.225 72.080475 19.157 72.085251 0.3 72.087708 0.397 79.042465 0.197 80.049377 0.295 101.002846 2.625 106.02845 0.91 108.044106 49.563999 108.051872 0.689 108.061211 0.419 151.086533 0.52 179.080475 0.643 179.117966 100.0 179.155487 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010149559 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149559 SCANS=19835 40.768963 0.049 41.038643 0.079 43.017914 0.076 45.033558 0.14 45.987259 0.027 46.995068 0.103 47.768108 0.255 50.015179 0.152 51.022976 4.014 52.0308 0.038 53.002239 0.364 53.03862 0.333 55.017883 0.342 57.033566 0.095 61.010651 0.13 62.015152 0.055 62.018463 0.622 63.02293 0.259 64.030746 0.152 65.038567 3.99 66.046394 0.261 67.054214 0.067 68.025658 0.038 68.997116 0.044 69.033531 0.03 70.03981 0.068 74.015083 0.027 75.022919 0.247 76.030739 0.375 77.038559 7.109 77.041183 0.079 78.046394 0.973 79.017838 0.143 79.054214 4.281 79.056511 0.074 80.062088 0.029 81.03347 0.077 85.028381 0.043 88.030769 0.067 89.038559 6.867 89.041023 0.081 90.04641 4.975 90.048973 0.066 91.048912 0.03 91.054214 28.459 91.05703 0.354 91.060455 0.035 92.02565 0.606 92.062042 2.054 93.033554 0.051 93.901466 0.254 94.041336 0.582 95.049141 4.173 101.038605 0.115 102.046417 8.252 102.050446 0.073 103.05423 7.018 103.058289 0.037 104.025749 0.068 104.062057 0.279 105.033501 10.798 105.037689 0.101 105.044724 0.621 105.069901 3.592 105.928261 0.03 106.041344 0.079 107.012802 0.036 107.04921 0.166 108.05703 0.052 109.028526 0.047 109.064842 0.109 111.04406 0.027 115.054321 0.294 116.025696 0.17 117.033524 5.472 117.038429 0.052 118.041344 5.068 118.043587 0.067 118.046303 0.046 118.065178 0.027 119.049156 12.944 119.051285 0.107 119.053749 0.112 120.046745 0.061 120.056992 6.326 120.060974 0.054 120.915283 0.064 121.028374 0.202 121.064857 0.226 122.036308 0.46 123.04409 0.025 124.051743 0.079 129.033539 0.169 129.044693 0.128 130.041382 1.067 131.049225 1.113 132.051117 0.088 132.057007 14.218 132.059433 0.039 132.062851 0.102 133.025345 0.031 133.028427 9.302 133.030807 0.061 133.034348 0.062 133.040237 0.062 133.064819 2.665 134.072784 0.04 135.044174 0.187 135.080505 0.46 137.059769 0.111 138.925842 0.161 145.028564 0.366 146.023651 0.079 146.036316 0.777 147.044098 4.642 148.044907 0.134 148.05191 21.204 148.054489 0.031 148.058914 0.131 148.060928 0.048 148.079666 0.076 149.059891 0.035 149.713699 0.038 149.71608 0.136 149.718048 0.038 151.039108 0.104 156.891968 0.191 158.036224 0.061 159.044128 0.088 160.036377 0.063 160.052017 2.793 160.067963 0.047 161.023407 0.088 161.05983 0.705 162.067566 0.082 163.039413 0.034 163.04303 0.134 163.064453 0.074 163.06723 0.147 163.075394 21.455999 163.082458 0.185 163.085846 0.066 163.088013 0.027 164.047256 0.038 165.054901 0.026 170.917542 0.061 171.915543 1.216 173.059875 0.061 173.522171 0.05 173.524033 0.082 173.527664 0.07 174.902695 0.171 175.039154 0.12 176.047058 2.857 189.926163 0.901 191.022232 0.035 191.029633 0.48 191.037659 0.397 191.045944 0.056 191.047958 0.052 191.051483 0.103 191.054077 0.156 191.057175 0.186 191.060013 0.705 191.070282 100.0 191.078415 0.712 191.080444 0.691 191.083511 0.27 191.086258 0.085 191.09198 0.051 191.095627 0.035 191.097733 0.067 191.102615 0.377 191.105972 0.039 191.11116 0.544 191.122589 0.203 191.133957 0.119 191.145691 0.064 192.073822 0.084 207.936584 0.027 249.929932 0.541 END IONS BEGIN IONS TITLE=CCMSLIB00010149560 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149560 SCANS=19836 43.017925 0.086 45.033527 0.08 47.765903 0.168 47.768635 0.269 51.023125 0.087 53.002247 0.164 53.038616 0.085 55.017906 0.217 57.033627 0.087 62.018471 0.289 65.038536 0.239 66.046371 0.066 70.03981 0.098 77.038536 0.388 78.046249 0.185 79.054184 2.174 89.038582 0.782 90.046402 0.622 91.054184 4.221 92.025688 0.106 92.061989 0.816 94.041328 0.104 95.049072 1.319 102.046425 1.02 103.054214 3.575 104.062073 0.15 105.03347 2.19 105.044868 0.228 105.069893 2.68 107.049271 0.099 109.064735 0.076 115.054283 0.245 117.033531 0.657 118.041344 1.585 119.049164 5.108 120.046745 0.087 120.057014 3.167 121.027962 0.065 121.064827 0.149 122.037064 0.077 124.051407 0.064 130.041367 0.476 131.04924 0.559 132.056992 6.567 133.028473 3.745 133.040237 0.09 133.06485 2.154 135.044418 0.082 135.080505 0.414 137.059875 0.072 145.028793 0.142 146.023651 0.114 146.036301 0.711 147.044189 2.193 148.051971 14.466 148.079666 0.11 151.039246 0.15 156.891922 0.066 158.036102 0.084 159.044083 0.087 160.036377 0.091 160.052063 3.088 160.067963 0.067 161.059875 0.386 163.04303 0.194 163.07547 25.799999 171.916214 0.141 173.527664 0.101 174.902679 0.246 176.047089 1.79 189.926392 0.409 191.02948 0.691 191.037674 0.572 191.070251 100.0 191.102615 0.543 191.111099 0.784 191.122849 0.293 191.133957 0.171 191.145691 0.092 192.07399 0.121 249.930023 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010149561 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149561 SCANS=19837 43.017925 0.335 45.033527 0.308 51.023125 0.338 53.002247 0.634 53.038616 0.331 55.017906 0.839 57.033627 0.337 62.018471 1.122 65.038536 0.927 66.046371 0.257 70.03981 0.379 77.038536 1.506 78.046249 0.715 79.054184 8.428 89.038582 3.03 90.046402 2.41 91.054184 16.358999 92.025688 0.413 92.061989 3.162 94.041328 0.402 95.049072 5.111 102.046425 3.952 103.054214 13.855 104.062073 0.58 105.03347 8.489 105.044868 0.883 105.069893 10.388 107.049271 0.382 109.064735 0.294 115.054283 0.95 117.033531 2.548 118.041344 6.145 119.049164 19.799999 120.046745 0.339 120.057014 12.274 121.027962 0.251 121.064827 0.578 122.037064 0.299 124.051407 0.25 130.041367 1.846 131.04924 2.168 132.056992 25.452999 133.028473 14.516 133.040237 0.348 133.06485 8.35 135.044418 0.316 135.080505 1.605 137.059875 0.28 145.028793 0.551 146.023651 0.442 146.036301 2.757 147.044189 8.501 148.051971 56.07 148.079666 0.425 151.039246 0.58 156.891922 0.257 158.036102 0.326 159.044083 0.339 160.036377 0.351 160.052063 11.968 160.067963 0.26 161.059875 1.496 163.04303 0.75 163.075485 100.0 171.916229 0.365 173.528427 0.393 174.902679 0.955 176.047119 6.939 189.926193 1.123 191.07048 44.053001 END IONS BEGIN IONS TITLE=CCMSLIB00010149562 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149562 SCANS=19838 47.765892 0.163 47.768631 0.269 163.075333 0.304 171.91658 0.103 173.526749 0.086 176.047104 0.087 189.926666 0.158 191.029694 0.691 191.03775 0.572 191.070312 100.0 191.102783 0.454 191.111359 0.784 191.122803 0.293 191.133942 0.127 191.145691 0.092 192.074051 0.091 249.930084 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010149563 PEPMASS=328.118 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=MCE-DRUG NAME=tranilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ INCHIAUX=NZHGWWWHIYHZNX-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149563 SCANS=19839 47.765915 0.174 47.768635 0.256 148.051834 0.195 160.052048 0.158 163.075363 1.44 171.915955 0.147 176.046753 0.205 189.926437 0.425 191.029221 0.61 191.037582 0.424 191.07016 100.0 191.102463 0.564 191.110825 0.733 191.122894 0.279 191.133972 0.178 192.073944 0.125 249.929932 0.622 END IONS BEGIN IONS TITLE=CCMSLIB00010149564 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149564 SCANS=19840 41.03867 0.141 45.269157 0.126 50.015186 0.227 51.022961 1.462 51.269207 0.118 51.51757 0.16 51.521126 0.151 51.769703 0.197 52.018188 0.166 52.030781 0.447 53.038612 1.493 54.033871 1.617 55.017887 0.899 56.049526 0.667 57.057327 0.525 62.015079 0.375 62.523647 0.126 63.022911 13.771 64.018166 0.622 64.03083 0.135 65.038551 2.41 66.046379 0.556 67.054245 0.397 68.049423 0.169 69.033493 0.334 74.015038 0.31 75.022896 0.752 76.030716 0.519 77.02594 0.275 77.038544 4.202 78.033791 1.403 78.046402 0.378 79.041634 0.404 79.054184 0.138 80.0494 0.126 81.03347 0.269 83.790222 0.242 84.044304 0.188 87.022858 0.753 88.030701 0.316 89.02594 0.166 89.038544 13.081 89.04097 0.135 90.033798 5.358 90.046379 0.633 91.041603 0.37 91.054192 0.813 92.049431 1.686 94.028786 0.127 95.049103 3.644 96.044357 0.378 98.015068 0.387 99.02285 0.414 100.01812 0.351 100.030647 0.259 101.038536 0.404 102.033798 1.239 102.046349 4.671 103.041611 1.089 103.054176 2.117 104.049393 0.574 105.044701 1.041 108.044342 0.234 108.056946 0.127 110.015015 0.264 111.022896 0.484 112.018143 0.129 114.033813 0.631 114.046394 0.724 115.041634 0.598 115.054199 0.649 116.03685 1.489 116.049454 5.948 117.044701 3.326 117.057259 0.645 117.069855 0.298 118.052528 0.289 119.04911 0.704 119.060387 0.235 120.044357 2.03 122.014984 0.18 123.022926 0.166 124.018188 0.122 125.038513 0.666 126.03376 0.198 126.046349 2.849 127.041634 2.187 127.054184 2.65 128.036865 1.479 128.049438 1.903 128.061981 0.21 129.044708 1.895 129.057236 5.629 130.039963 2.392 130.065094 2.082 131.049133 0.353 131.060349 1.204 132.056931 0.289 134.060043 2.279 135.022827 0.146 135.055267 0.128 137.038574 0.442 138.033737 0.245 138.046432 0.166 139.054199 0.288 140.049438 0.688 141.0448 0.325 141.057281 0.384 142.052551 0.475 142.06514 0.176 143.047928 0.334 143.060379 0.446 143.072983 0.174 144.044312 0.143 144.055634 0.669 144.080658 0.178 145.064758 5.66 146.060013 0.741 148.030624 0.176 149.038574 0.256 149.707184 0.266 149.713272 0.27 149.715805 0.805 149.718124 0.389 149.720963 0.336 149.728546 0.198 150.046371 0.349 151.04158 0.176 151.054245 1.489 152.049454 3.051 152.062027 0.709 153.044724 2.345 153.057251 3.765 154.039963 0.478 154.052521 2.905 154.065079 9.723 155.035065 0.154 155.060318 3.737 156.055603 1.056 156.068146 0.643 157.063431 0.887 157.07608 0.202 158.059952 0.137 158.071152 0.423 158.083908 0.128 159.055237 0.172 161.038589 1.037 162.033813 0.2 162.046417 0.494 163.041733 0.154 163.054276 1.428 164.04953 1.201 164.062088 0.482 165.044754 0.195 165.057388 0.265 165.069962 0.566 166.052536 0.262 166.065216 0.314 167.048004 0.179 167.060471 3.033 167.073105 0.244 168.055695 7.453 168.068253 0.398 169.064865 2.169 169.076096 0.675 170.06015 2.988 170.08371 0.178 171.055405 1.839 173.519409 0.258 173.521927 0.247 173.523834 0.391 173.526566 0.18 174.046555 0.357 175.041779 0.615 175.054565 0.139 176.049667 0.305 176.062241 0.156 177.044846 0.268 177.057449 1.803 178.05275 0.393 178.065231 3.384 179.060471 22.341 179.073044 0.762 180.055756 3.687 180.068283 8.724 180.08075 0.222 181.063553 14.688 181.066498 0.216 181.076065 62.492001 181.085419 0.325 181.088242 0.184 182.083984 4.458 183.091736 0.265 184.07431 0.169 185.070908 0.129 186.033829 0.218 186.066254 0.171 187.041763 0.402 188.049576 2.855 189.04483 0.265 189.057419 1.007 190.052612 0.171 190.065201 3.696 191.060486 0.542 191.072983 1.073 192.05574 0.824 192.068253 1.22 192.08075 0.694 193.06395 0.247 193.07605 1.267 194.06015 0.527 194.071335 0.198 194.083847 0.735 195.055206 0.18 195.079086 0.298 195.091705 0.989 196.062973 0.255 196.075653 0.269 196.086914 0.769 197.07106 0.778 197.094833 0.302 199.086594 0.51 201.057373 0.402 202.052841 0.264 202.065231 0.25 203.060547 1.013 203.072983 0.166 204.055832 0.711 204.06842 1.74 204.08078 0.18 205.064026 2.416 205.076157 51.833 205.087387 0.258 206.053284 0.131 206.057175 0.161 206.059982 0.59 206.062378 0.452 206.066986 0.343 206.071472 80.347 206.077942 0.322 206.083847 82.022003 206.093048 0.254 206.095337 0.669 207.061066 0.145 207.064224 0.215 207.067612 0.626 207.070297 0.824 207.074539 0.928 207.079193 100.0 207.088394 0.378 207.091553 3.236 208.063263 0.757 208.087082 6.111 208.099655 3.613 209.059326 0.251 209.061951 0.243 209.07106 40.424 209.08049 0.144 209.082794 0.269 210.078857 1.993 213.045074 0.144 213.065964 0.616 214.052795 0.284 215.060623 1.316 216.068436 4.749 217.063736 0.499 217.076233 6.049 218.071442 0.35 218.08403 7.249 219.07933 0.22 219.091812 21.962999 220.087097 0.473 220.099609 23.256001 221.082382 0.792 221.094833 0.408 221.107513 1.587 222.09024 0.431 222.102753 0.294 222.115295 0.299 223.086884 1.014 223.097977 1.151 224.057907 0.155 224.068451 0.295 224.081894 0.413 224.094543 25.701 225.102371 1.676 228.068344 0.196 229.076202 1.161 230.071411 1.532 230.084076 0.433 231.079239 0.597 231.091766 0.768 232.087051 1.304 232.099625 0.427 233.094925 0.511 233.107361 0.528 234.065308 0.199 234.068008 0.531 234.078934 51.709 234.102707 2.151 234.115326 0.272 235.060226 0.346 235.063126 0.281 235.074173 48.148998 235.08551 0.228 235.087921 0.275 235.110535 0.578 235.122818 1.41 236.094559 0.841 236.118484 0.128 237.102005 0.169 238.108871 0.322 243.079437 0.14 244.087006 0.256 245.082413 0.341 245.094635 0.178 246.078949 0.234 246.090363 0.157 246.102737 0.553 247.086609 1.302 247.097885 1.515 247.110229 0.669 248.082153 0.235 248.094467 7.311 248.105713 12.221 248.11821 1.641 249.087677 0.197 249.090286 0.524 249.10231 43.07 249.113602 1.948 249.126022 0.924 250.085159 0.653 250.091675 0.575 250.097534 49.415001 250.109634 0.318 251.081192 0.128 251.118011 0.934 256.084412 0.561 257.082458 0.137 261.0896 0.284 261.102173 0.129 262.097595 0.246 262.110016 0.569 263.118042 5.822 263.129028 0.6 264.125824 0.444 265.133209 0.343 275.092926 4.697 275.105652 0.131 275.111542 0.268 275.118317 0.463 276.082916 0.151 276.089844 0.51 276.100677 24.737 276.106628 0.586 276.11377 0.684 276.125519 0.233 277.108704 14.932 277.121521 0.91 277.134094 0.597 289.097382 0.131 290.105469 0.126 290.129272 0.293 291.114044 1.079 291.124146 29.811001 291.139069 0.171 291.143219 0.224 292.107574 0.129 292.112183 0.147 292.131989 33.851002 292.143921 1.595 292.151215 0.147 303.100677 0.193 304.088013 0.221 304.095642 18.784 318.124084 0.5 319.032471 0.261 319.08374 0.54 319.11911 36.183998 320.127075 3.762 335.054932 0.584 335.150238 99.797997 END IONS BEGIN IONS TITLE=CCMSLIB00010149565 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149565 SCANS=19841 83.790222 0.243 173.519409 0.259 173.52298 0.375 207.079178 1.75 210.078384 0.247 220.099533 0.383 223.087219 0.308 224.068451 0.295 224.094666 10.902 225.102341 0.559 235.074265 1.172 235.121674 0.264 238.108871 0.322 247.109665 0.275 248.094757 0.432 249.102448 9.351 250.097656 11.84 251.118256 0.514 256.084412 0.562 263.118195 4.646 264.125824 0.444 265.133209 0.343 275.111542 0.268 276.106628 0.588 277.108917 0.82 277.134094 0.598 290.129272 0.294 291.124512 6.987 292.132599 7.613 304.096649 0.823 318.124634 0.501 319.032471 0.261 319.08374 0.542 319.119354 36.257999 320.127289 3.77 335.054932 0.585 335.150238 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149566 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149566 SCANS=19842 173.519806 0.692 173.522705 0.882 207.079178 4.825 210.078384 0.68 220.099533 1.056 223.087219 0.849 224.068451 0.815 224.094666 30.068001 225.102341 1.542 235.074265 3.231 235.121674 0.729 238.108871 0.889 247.109665 0.76 248.094757 1.193 249.102448 25.792 250.097656 32.655998 251.118256 1.419 256.084412 1.55 263.118195 12.814 264.125824 1.226 265.133209 0.947 275.111542 0.739 276.106628 1.62 277.108917 2.262 277.134094 1.649 290.129272 0.809 291.124512 19.268999 292.132599 20.996 304.096649 2.27 318.124634 1.382 319.032471 0.72 319.08374 1.494 319.119354 100.0 320.127167 10.397 335.150635 13.819 END IONS BEGIN IONS TITLE=CCMSLIB00010149567 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149567 SCANS=19843 83.790222 0.243 173.519028 0.259 173.523209 0.375 319.121613 0.257 320.128662 0.385 335.054932 0.585 335.150208 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149568 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149568 SCANS=19844 173.519806 0.692 207.079346 4.825 210.078384 0.68 220.099533 1.056 223.087173 0.849 224.068451 0.815 224.094894 30.068001 225.102768 1.365 235.074249 3.231 235.121674 0.729 238.108871 0.889 247.110321 0.706 248.095505 1.193 249.102692 25.792 250.097885 32.655998 251.118027 1.252 256.085663 0.889 263.118408 12.814 264.126495 1.226 265.134247 0.8 275.111542 0.739 276.106628 1.62 277.109436 2.262 277.135437 1.428 291.124878 19.268999 292.132935 20.996 304.096832 2.27 318.124634 1.382 319.032471 0.72 319.08374 1.494 319.11972 100.0 320.127533 10.397 335.151123 13.819 END IONS BEGIN IONS TITLE=CCMSLIB00010149569 PEPMASS=335.15 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=MCE-DRUG NAME=pimobendan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149569 SCANS=19845 83.790222 0.243 173.519028 0.259 319.121613 0.257 320.128662 0.385 335.054932 0.585 335.150208 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149570 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149570 SCANS=19846 41.038651 6.758 43.017799 15.875 51.022968 6.482 53.038582 7.422 55.054214 7.937 63.022907 15.169 65.038551 18.084 67.053978 12.43 74.015053 9.106 75.022964 4.1 76.030731 7.101 77.038506 15.377 78.046326 14.248 79.05407 28.155001 81.069717 29.266001 83.048866 35.099998 89.038528 19.503 91.054085 48.619999 93.069687 14.534 95.049004 15.626 95.085213 9.852 98.015076 6.275 102.046356 21.666 103.054245 4.334 104.06205 7.218 105.069717 37.410999 107.048927 17.761999 107.085304 11.62 109.06469 87.764 109.101082 4.043 115.054176 78.850998 116.06205 4.36 117.069687 32.07 119.085457 68.038002 126.046333 19.205 127.054153 8.287 128.061981 70.473 129.069733 20.101 130.077621 18.469 131.085495 24.257 133.101181 13.562 139.054138 7.018 141.069778 26.933001 142.077591 6.191 143.085495 20.854 145.064865 3.851 145.101089 74.32 149.096252 7.682 149.702011 4.881 149.708069 6.879 149.716019 22.312 149.717987 11.902 149.724777 7.856 150.046356 34.944 151.054138 12.458 152.061966 100.0 153.069824 20.115 155.085312 12.037 156.093277 17.525 157.101105 12.385 161.096207 10.06 169.101135 13.362 171.116867 71.111 173.132477 10.044 173.519577 8.56 173.522339 11.507 173.524689 12.032 176.062134 19.118 177.069839 10.39 178.077728 41.811001 179.085495 13.248 185.132751 8.41 221.133072 12.494 223.148102 11.451 257.190582 13.304 263.18045 10.896 281.190826 56.222 299.201447 10.685 341.212128 82.532997 END IONS BEGIN IONS TITLE=CCMSLIB00010149571 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149571 SCANS=19847 43.017769 19.235001 55.054214 9.616 67.053978 15.061 79.053925 34.112999 81.069565 26.688 83.048836 42.528 91.053947 58.909 93.069664 17.610001 95.048866 15.648 95.085213 11.937 105.069633 45.327999 107.048927 21.521 107.085304 14.08 109.064583 81.921997 115.054031 11.694 117.069611 38.856998 119.085426 38.691002 128.06189 13.093 129.069672 24.355 131.085526 29.391001 133.101181 16.431999 141.069733 16.422001 143.08551 25.267 145.100983 32.632 149.096252 9.308 149.717987 14.421 155.085236 14.585 157.101105 15.006 161.096207 12.189 169.101105 16.190001 171.117035 28.783001 173.132477 12.169 173.519577 10.371 173.52327 12.836 173.525726 12.768 185.132751 10.19 221.133072 15.138 223.148102 13.874 257.190582 16.118999 263.18045 13.202 281.191254 68.121002 299.201447 12.946 341.212128 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149572 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149572 SCANS=19848 43.01775 23.48 55.054214 11.738 67.053978 18.384001 79.053925 41.641998 81.069565 32.577999 83.048843 51.912998 91.053947 71.910004 93.069672 21.496 95.048866 19.101 105.069641 55.332001 107.048889 26.27 109.064575 100.0 115.054031 14.274 117.069618 47.431999 119.08535 35.118 128.06189 15.983 129.069672 29.73 131.085403 35.875999 141.069733 20.046 143.085541 30.843 145.100845 23.496 155.085236 17.802999 157.101028 18.316999 169.101395 12.919 171.117661 12.005 END IONS BEGIN IONS TITLE=CCMSLIB00010149573 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149573 SCANS=19849 43.017807 18.910999 81.069557 24.184999 83.04882 37.241001 93.069656 29.834999 95.085213 23.99 105.069618 23.959999 107.048996 24.323 107.085304 28.295 109.064575 100.0 117.069588 23.225 119.085411 77.754997 131.085709 34.452999 133.101181 33.021999 143.08548 37.123001 145.101059 65.578003 149.096252 18.705999 157.101181 29.371 161.096207 24.493999 169.100937 32.535999 171.117142 57.841999 173.132278 19.844999 173.525726 25.659 185.132751 20.478001 221.133438 30.421 223.148102 27.882 257.190277 19.34 281.191315 60.854 341.212311 34.678001 END IONS BEGIN IONS TITLE=CCMSLIB00010149574 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149574 SCANS=19850 109.064659 13.904 119.085587 17.638 145.100967 17.171 149.717987 14.421 169.101059 14.985 171.116608 21.122999 173.132645 12.169 173.519577 10.371 173.52327 12.836 221.132538 10.06 257.190765 16.118999 263.18045 13.202 281.191223 68.121002 299.201447 12.946 341.212097 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149575 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149575 SCANS=19851 43.017769 22.756001 55.054214 11.738 67.053978 18.384001 79.053932 41.641998 81.069595 32.577999 83.048859 51.912998 91.053955 71.910004 93.069672 21.496 95.048866 19.101 105.069664 55.332001 107.048866 26.27 109.064644 100.0 115.054031 14.274 117.069679 47.431999 119.085419 35.118 128.06189 15.983 129.069702 29.73 131.085541 35.875999 141.06955 20.046 143.085617 30.843 145.101028 23.496 155.085236 17.802999 157.101028 18.316999 169.101395 12.919 171.117661 12.005 END IONS BEGIN IONS TITLE=CCMSLIB00010149576 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149576 SCANS=19852 43.017807 18.910999 81.069557 24.184999 83.04882 37.241001 93.069656 29.834999 95.085213 23.99 105.069618 23.959999 107.048996 24.323 107.085304 28.295 109.064529 100.0 117.069588 23.225 119.085335 77.754997 131.085846 34.452999 133.101181 33.021999 143.085464 37.123001 145.100891 65.578003 149.096252 18.705999 157.101181 29.371 161.096207 24.493999 169.100922 32.535999 171.117142 57.841999 173.132278 19.844999 173.525345 25.659 185.132751 20.478001 221.133438 30.421 223.148102 27.882 257.190277 19.34 281.191345 60.854 341.212311 34.678001 END IONS BEGIN IONS TITLE=CCMSLIB00010149577 PEPMASS=341.211 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=MCE-DRUG NAME=Norethisterone acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149577 SCANS=19853 109.064659 13.904 119.085587 17.638 145.100845 17.171 149.717987 14.421 169.101059 14.985 171.116608 21.122999 173.132645 12.169 173.52327 12.836 221.132538 10.06 257.19101 16.118999 263.18045 13.202 281.191132 68.121002 299.201447 12.946 341.211945 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149583 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149583 SCANS=19859 42.033817 1.597 43.041698 0.23 44.049419 0.53 46.065163 0.032 56.04937 0.683 57.057274 0.062 58.038754 0.043 58.061172 0.672 58.064915 100.0 58.068409 2.644 58.071747 1.03 58.075726 0.241 58.079712 0.098 58.083576 0.06 70.064827 0.058 71.072807 0.736 72.080681 0.048 84.080643 0.177 85.088264 0.064 86.089645 0.15 86.096092 73.550003 86.102043 1.735 86.105492 1.583 86.10836 0.698 86.11187 0.339 86.115479 0.176 86.118958 0.089 86.122505 0.076 87.099854 0.033 88.285423 0.059 91.054016 0.072 105.069832 0.048 106.065125 0.157 115.054199 0.055 117.069824 0.28 124.021286 0.043 130.065399 0.075 149.70163 0.023 149.708176 0.043 149.713684 0.055 149.716217 0.093 149.718521 0.025 149.721283 0.048 149.728134 0.034 152.061935 0.145 169.064926 0.024 173.522324 0.05 173.524963 0.056 173.527512 0.017 174.053619 0.047 176.997955 0.018 177.057434 0.023 178.06514 0.081 179.072983 0.219 185.055298 0.034 185.057724 0.048 192.009583 0.059 198.071198 0.017 201.051041 0.206 204.009476 0.061 204.081039 0.028 205.088806 0.024 206.060165 0.03 206.097382 0.064 208.055695 0.033 208.592957 0.041 210.037384 0.027 211.045563 0.156 212.053543 0.242 215.054245 0.051 216.063034 0.043 226.046432 0.026 226.066345 0.018 228.062027 0.238 230.07843 0.265 239.077118 0.225 240.028381 0.078 242.044739 0.084 246.052612 0.033 246.072601 0.05 247.027695 0.12 247.060959 0.317 248.068756 5.686 248.075989 0.021 260.034912 0.654 262.050171 0.698 264.064545 0.102 267.033356 0.277 274.084808 0.255 275.092438 0.276 280.041016 4.67 308.072174 0.863 333.123566 0.098 353.026794 0.187 353.048889 0.096 353.129761 27.848 353.211273 0.172 353.23233 0.191 353.261993 0.067 END IONS BEGIN IONS TITLE=CCMSLIB00010149584 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149584 SCANS=19860 42.033817 1.597 43.041698 0.23 44.049419 0.53 46.065163 0.032 56.04937 0.683 57.057274 0.062 58.038754 0.043 58.061172 0.672 58.064915 100.0 58.068409 2.644 58.071747 1.03 58.075726 0.241 58.079712 0.098 58.083576 0.06 70.064827 0.058 71.072807 0.736 72.080681 0.048 84.080643 0.177 85.088264 0.064 86.089645 0.15 86.096092 73.550003 86.102043 1.735 86.105492 1.583 86.10836 0.698 86.11187 0.339 86.115479 0.176 86.118958 0.089 86.122505 0.076 87.099854 0.033 88.285423 0.059 91.054016 0.072 105.069832 0.048 106.065125 0.157 115.054199 0.055 117.069824 0.28 124.021286 0.043 130.065399 0.075 149.716843 0.045 173.526932 0.052 174.053619 0.047 185.055298 0.034 185.057724 0.048 192.009583 0.059 204.009476 0.061 206.097382 0.064 208.592957 0.041 211.045563 0.156 212.05365 0.242 216.063034 0.043 230.078796 0.265 239.077118 0.225 240.028549 0.078 242.044739 0.084 247.027954 0.12 247.061508 0.317 248.069122 5.686 260.035126 0.654 262.050293 0.698 264.064545 0.102 267.033356 0.277 274.085022 0.255 275.092499 0.276 280.041107 4.67 308.072205 0.863 333.123566 0.098 353.026794 0.187 353.048889 0.096 353.129761 27.848 353.211273 0.172 353.23233 0.191 353.261993 0.067 END IONS BEGIN IONS TITLE=CCMSLIB00010149585 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149585 SCANS=19861 58.064915 49.022999 58.068462 2.681 86.096123 100.0 173.526779 3.567 280.040344 4.242 353.129669 5.27 END IONS BEGIN IONS TITLE=CCMSLIB00010149586 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149586 SCANS=19862 42.033848 1.597 43.04171 0.23 44.049473 0.53 56.049419 0.683 57.057312 0.062 58.038754 0.043 58.061199 0.53 58.064999 100.0 58.068378 2.279 58.071751 1.03 58.075741 0.241 58.079712 0.098 58.083633 0.06 70.064911 0.058 71.072868 0.736 84.080757 0.177 86.089645 0.15 86.096321 43.776001 86.102013 0.519 86.105782 0.61 86.108421 0.425 86.111984 0.16 86.115807 0.097 91.054123 0.072 105.069832 0.048 106.065208 0.157 115.054199 0.055 117.069977 0.28 124.021637 0.043 130.065399 0.075 149.716843 0.045 185.057724 0.048 192.009644 0.059 204.009476 0.061 206.097382 0.064 211.045746 0.156 212.053818 0.242 230.078781 0.265 239.077332 0.174 240.028549 0.078 242.045074 0.081 247.027954 0.12 247.061523 0.317 248.069321 5.686 260.035248 0.654 262.051025 0.37 264.064453 0.102 267.033417 0.277 274.085266 0.255 275.093018 0.15 280.041595 2.346 308.071808 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010149587 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149587 SCANS=19863 42.033897 0.174 43.041836 0.088 58.06115 0.267 58.064861 32.530998 58.068455 1.132 58.071762 0.34 58.075813 0.086 84.080513 0.119 85.088264 0.093 86.096001 100.0 86.102043 2.499 86.105377 2.12 86.108322 1.006 86.111862 0.421 86.115372 0.232 86.122505 0.11 88.285423 0.085 173.527557 0.067 262.049774 0.343 280.040802 1.597 308.072083 1.243 333.123566 0.141 353.026794 0.269 353.048889 0.139 353.129761 40.109001 353.211273 0.247 353.23233 0.275 353.261993 0.096 END IONS BEGIN IONS TITLE=CCMSLIB00010149588 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149588 SCANS=19864 42.033756 1.146 43.041622 0.185 44.049335 0.4 46.065163 0.04 56.049274 0.447 57.057224 0.058 58.061161 0.828 58.064831 100.0 58.06842 3.256 58.070045 2.75 58.071739 0.958 58.073673 0.488 58.07568 0.227 58.07766 0.14 58.083473 0.042 70.06472 0.059 71.07267 0.431 72.080681 0.059 84.080559 0.155 86.096046 90.57 86.102058 2.04 86.105492 1.949 86.108353 0.809 86.111816 0.417 86.115402 0.216 86.118958 0.11 87.099854 0.04 91.053772 0.04 106.064987 0.113 117.069603 0.238 124.020935 0.052 173.52652 0.065 174.053619 0.058 185.055298 0.042 192.009521 0.06 208.592957 0.05 211.045166 0.091 212.05336 0.162 216.063034 0.053 230.078842 0.115 239.076965 0.277 242.044403 0.103 247.061401 0.059 248.068588 2.581 260.034698 0.264 262.05011 0.859 264.064789 0.038 267.033264 0.202 274.084503 0.157 275.092224 0.34 280.040955 5.75 308.072418 0.693 353.130402 0.13 END IONS BEGIN IONS TITLE=CCMSLIB00010149589 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149589 SCANS=19865 42.033848 1.597 43.04171 0.23 44.049473 0.53 56.049419 0.683 57.057312 0.062 58.038754 0.043 58.061199 0.53 58.064999 100.0 58.068378 2.279 58.070145 1.907 58.071751 1.03 58.073734 0.403 58.075741 0.241 58.079712 0.098 58.083633 0.06 70.064911 0.058 71.072868 0.736 84.080757 0.177 86.089645 0.15 86.096321 43.776001 86.102013 0.519 86.105782 0.61 86.108421 0.425 86.111984 0.16 86.115807 0.097 91.054123 0.072 105.069832 0.048 106.065208 0.157 115.054199 0.055 117.069977 0.28 124.021637 0.043 130.065399 0.075 185.057724 0.048 192.009644 0.059 204.009476 0.061 206.097382 0.064 211.045746 0.156 212.053818 0.242 230.078781 0.265 239.077332 0.174 240.028549 0.078 242.045074 0.081 247.027954 0.12 247.061523 0.317 248.069336 5.686 260.035248 0.654 262.051025 0.37 264.064453 0.102 267.033417 0.277 274.085266 0.255 275.093018 0.15 280.041595 2.346 308.071808 0.066 END IONS BEGIN IONS TITLE=CCMSLIB00010149590 PEPMASS=353.129 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=MCE-DRUG NAME=triflupromazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149590 SCANS=19866 42.033897 0.174 43.041836 0.088 58.06115 0.267 58.064861 32.530998 58.068455 1.132 58.070045 0.881 58.071762 0.34 58.073738 0.144 58.075813 0.086 84.080513 0.119 85.088264 0.093 86.096001 100.0 86.102043 2.499 86.105377 2.12 86.108322 1.006 86.111862 0.421 86.115372 0.232 86.122505 0.11 88.285423 0.085 262.049774 0.343 280.040802 1.597 308.072083 1.243 333.123566 0.141 353.026794 0.269 353.048889 0.139 353.129761 40.109001 353.211273 0.247 353.23233 0.275 353.261993 0.096 END IONS BEGIN IONS TITLE=CCMSLIB00010149591 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149591 SCANS=19867 41.038628 1.484 43.017834 6.9 43.054264 1.132 47.029194 3.647 53.038525 5.565 55.017773 11.709 55.054115 23.948999 57.03344 2.598 57.069752 2.742 59.02919 1.178 59.049103 2.585 65.038422 2.517 67.053993 50.790001 69.069603 5.301 71.048973 17.927999 73.04467 22.542 77.03846 3.56 79.054054 41.481998 81.033287 2.927 81.069672 27.52 83.048973 13.366 85.028267 5.081 85.04467 4.206 85.064522 14.582 87.043877 4.597 87.060417 1.664 91.054047 58.285 93.069679 15.186 95.048897 29.443001 97.044632 8.171 97.064529 5.85 99.043694 4.741 99.060265 7.347 101.059464 8.896 103.054146 7.887 105.044258 3.08 105.069748 37.754002 107.048912 32.888 107.085243 5.648 109.044678 34.844002 109.064598 7.766 111.04364 8.405 111.060448 4.021 113.059425 14.03 115.038902 2.732 115.054131 16.372999 116.062042 1.455 117.06971 44.674 119.04895 3.376 119.085358 17.025 121.064613 5.512 123.060387 11.704 125.05909 3.132 125.075981 15.688 127.074959 5.422 128.061951 15.604 129.054276 11.328 129.069748 60.851002 130.077591 5.148 131.049011 25.083 131.069962 11.017 131.085449 32.743999 133.044724 4.469 133.064636 18.659 133.10112 4.866 134.052612 3.348 135.060379 18.011 135.080124 4.115 137.039474 9.398 137.076233 7.017 139.0746 2.338 141.050934 14.931 141.069809 31.201 142.077637 9.016 143.085403 35.939999 145.064651 21.292 145.101074 43.036999 146.052612 10.829 147.060593 28.099001 147.063324 4.357 147.080276 9.12 148.068008 5.985 149.039642 16.054001 149.075943 22.799999 149.096298 3.101 149.712479 2.517 149.714279 5.825 149.71637 7.138 150.083847 5.436 151.055115 4.266 151.076874 2.003 151.091583 5.185 152.061996 7.063 153.069885 20.66 153.090622 2.568 154.077591 11.729 155.060196 1.192 155.085419 49.544998 156.093521 4.573 157.064606 8.802 157.101105 17.607 159.06044 15.282 159.080338 8.735 159.102219 2.33 159.116714 8.656 160.068283 5.076 161.076065 19.671 161.095795 20.964001 162.084106 1.251 163.055862 4.227 163.091766 3.621 163.111969 2.117 165.069977 27.440001 165.09082 4.537 165.107437 5.188 166.077744 24.952 167.085632 31.547001 168.093445 4.032 169.045898 28.415001 169.064117 3.724 169.081711 2.799 169.101227 24.621 171.06044 4.874 171.08049 7.081 171.101624 2.381 171.116806 12.636 172.068298 4.847 173.076309 20.933001 173.096329 6.816 173.117157 14.19 173.517792 3.131 173.521652 2.543 173.523956 4.496 173.526169 4.605 174.0849 2.592 175.075638 2.137 175.091995 16.872 175.111725 2.097 177.070786 5.272 177.073364 1.742 177.091156 4.528 178.077866 7.3 179.085632 24.759001 179.106567 3.663 179.122971 2.89 180.09343 10.397 181.064774 8.414 181.101212 50.917999 182.109039 1.529 183.06073 6.202 183.080597 5.247 184.068344 7.184 185.076233 1.719 185.095947 7.6 185.131958 2.794 186.084305 2.865 187.054321 1.169 187.091888 14.61 187.11174 25.785999 188.099548 1.456 189.069885 3.99 189.090332 3.02 189.107407 7.293 190.077805 3.358 191.085846 2.529 191.106354 4.973 193.121796 2.09 195.080643 6.817 195.116837 19.684 196.068192 1.951 197.076187 4.259 197.096161 9.9 199.091812 10.709 199.111862 27.211 201.090378 5.666 201.107498 22.596001 201.127426 2.392 202.077774 2.765 203.085678 5.088 203.106689 6.832 205.101395 10.519 205.122391 38.375 206.07338 3.247 207.060776 1.885 207.080688 10.637 207.11792 12.107 209.076263 1.128 209.096054 7.491 210.084015 2.606 213.127426 20.26 215.085571 1.534 215.105865 5.85 215.123566 9.932 217.102173 4.454 217.122665 10.228 219.062027 7.489 219.118591 3.142 219.139008 1.899 221.096298 9.215 221.152878 2.268 223.088394 1.917 223.111984 34.201 225.107468 12.844 225.128769 46.918999 226.07785 2.138 229.101761 1.855 231.138184 7.112 233.096222 9.767 233.134216 5.146 235.112686 8.351 237.069931 1.135 239.085724 3.027 241.102081 1.554 241.122543 80.198997 241.150848 2.225 242.072723 1.504 243.080383 1.244 243.118134 100.0 243.137573 1.18 245.154343 2.762 247.093018 13.35 247.169479 41.308998 251.143799 2.656 252.093292 2.258 253.123215 5.025 257.155304 2.116 259.133057 35.583 259.165497 2.157 261.128754 85.496002 261.160919 2.363 262.136536 2.103 263.124939 3.637 267.175964 44.146999 273.126892 2.889 275.16568 3.743 277.144196 8.882 279.139679 37.875999 283.169769 12.398 289.158722 3.378 295.170959 4.466 297.150269 17.663 299.14386 5.507 301.180756 16.087999 303.175995 56.717999 309.149078 2.003 317.154144 9.546 319.190948 24.556 321.186371 20.839001 335.164551 26.000999 337.161346 1.995 339.197205 10.473 353.175995 2.553 355.171021 9.182 357.166473 2.01 375.177124 11.249 377.21228 4.05 393.188599 4.005 397.21991 1.816 END IONS BEGIN IONS TITLE=CCMSLIB00010149592 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149592 SCANS=19868 43.017773 8.071 53.038433 6.509 55.017704 13.696 55.054089 28.011999 57.03344 3.039 57.069752 3.207 59.049103 3.024 65.038422 2.944 67.053978 59.407001 69.069603 6.201 71.048927 20.969999 73.044586 26.365999 77.038376 4.164 79.054001 48.519001 81.033287 3.424 81.069641 32.188 83.048973 15.634 85.028259 5.942 85.04467 4.92 85.064522 17.056 87.043877 5.377 91.053986 68.172997 93.069649 17.761999 95.048843 34.438 97.04454 9.557 97.064529 6.843 99.043694 5.546 99.060226 8.594 101.059464 10.406 103.054123 9.225 105.044258 3.603 105.069702 44.158001 107.048912 38.466999 107.085243 6.607 109.044647 40.755001 109.064598 9.083 111.04364 9.83 111.060478 4.703 113.059425 16.41 115.038902 3.195 115.05407 19.150999 117.069664 52.251999 119.04895 3.949 119.085327 19.913 121.064613 6.447 123.060364 13.689 125.05909 3.664 125.075935 18.35 127.074959 6.342 128.061874 18.250999 129.054276 13.25 129.069717 71.174004 130.077484 6.021 131.049011 29.337999 131.069962 12.886 131.085449 38.299 133.044739 5.227 133.064636 21.825001 133.10112 5.692 134.052612 3.916 135.060349 21.066999 135.080124 4.813 137.039413 10.993 137.076279 8.208 139.0746 2.735 141.050934 17.464001 141.069809 36.494999 142.077545 10.545 143.085373 42.036999 145.064636 24.903999 145.101013 50.337002 146.052658 12.667 147.060669 32.866001 147.063324 5.096 147.080246 10.667 148.068008 7.001 149.039642 18.777 149.075882 26.667 149.096298 3.627 149.712479 2.944 151.055115 4.99 151.076874 2.342 151.091583 6.064 152.06192 3.655 153.069977 24.165001 153.090622 3.004 154.077515 13.719 155.085403 57.950001 156.093536 5.348 157.064575 10.296 157.101089 20.594 159.060425 17.874001 159.080338 10.217 159.102219 2.725 159.116592 10.125 160.068298 5.937 161.076065 23.009001 161.095795 24.521 163.055862 4.943 163.091766 4.235 163.112045 2.476 165.070251 32.095001 165.090714 5.306 165.107437 6.068 166.077759 29.184999 167.085709 36.897999 168.093353 4.717 169.045898 33.236 169.063889 4.355 169.081711 3.274 169.101212 28.798 171.08049 8.282 171.101624 2.784 171.116776 14.78 173.076416 24.483999 173.096329 7.972 173.117157 16.598 173.517792 3.663 173.52739 5.386 174.0849 3.031 175.075638 2.499 175.092026 19.735001 175.111725 2.452 177.070602 6.166 177.073364 2.038 177.091156 5.296 178.07811 8.538 179.085648 28.959999 179.106567 4.285 179.122894 3.271 180.093475 12.161 181.064804 9.841 181.101196 59.556 183.061264 4.2 183.080688 6.137 184.068359 4.821 185.095856 8.889 185.131958 3.268 186.084869 3.351 187.092117 12.347 187.11171 30.160999 189.090332 3.533 189.107376 8.53 190.077789 3.928 191.085846 2.958 191.106354 5.817 193.121796 2.444 195.080658 7.973 195.116776 23.024 197.076309 4.889 197.0961 11.579 199.091766 12.392 199.111847 31.827 201.090378 6.627 201.107574 19.983999 201.127426 2.798 202.077866 3.235 203.085602 5.951 203.106689 7.991 205.101501 12.303 205.122391 44.884998 206.07338 3.798 207.060776 2.205 207.080688 12.441 207.117889 14.161 209.096054 8.762 210.083954 3.048 213.127396 23.697001 215.105865 6.842 215.123825 11.617 217.101944 5.209 217.122665 11.963 219.062027 8.76 219.118591 3.675 219.139008 2.221 221.096298 10.778 221.152878 2.652 223.088394 2.242 223.112 40.002998 225.107361 15.023 225.128876 54.879002 229.101761 2.17 231.138184 8.318 233.096222 11.424 233.134216 6.019 235.112686 9.767 241.122574 66.775002 241.150848 2.603 243.118164 76.755997 245.154343 3.23 247.093018 15.615 247.169495 48.317001 251.143799 3.106 253.123215 5.877 257.155304 2.475 259.133057 41.619999 259.165497 2.523 261.128815 100.0 261.160919 2.764 262.136536 2.46 263.124939 4.254 267.175995 51.636002 273.126892 3.379 275.16568 4.378 277.144196 10.389 279.139679 44.301998 283.169922 14.501 289.158722 3.951 295.170959 5.224 297.150269 20.66 299.14386 6.441 301.180756 18.816999 303.176178 66.339996 309.149078 2.343 317.154144 11.165 319.190948 28.721001 321.186371 24.374001 335.164551 30.412001 337.161346 2.333 339.197205 12.249 353.175995 2.986 355.171021 10.739 357.166473 2.351 375.177124 13.157 377.21228 4.737 393.188599 4.684 397.21991 2.124 END IONS BEGIN IONS TITLE=CCMSLIB00010149593 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149593 SCANS=19869 43.017773 11.34 53.038433 9.145 55.017704 19.243 55.054089 39.356998 57.03344 4.27 57.069752 4.506 59.049103 4.248 65.038422 4.137 67.054001 83.467003 69.069603 8.712 71.04895 29.462999 73.044579 37.043999 77.038376 5.851 79.054001 68.169998 81.033287 4.811 81.069672 45.224998 83.048973 21.966 85.028259 8.349 85.04467 6.912 85.064552 23.964001 87.043846 7.555 91.053986 95.783997 93.069679 24.957001 95.048897 48.386002 97.04454 13.428 97.064598 9.614 99.043671 4.928 99.060226 12.075 101.059608 14.62 103.054123 12.962 105.044258 5.062 105.06971 62.042999 107.048965 54.047001 107.085258 9.282 109.044647 57.261002 109.06459 12.762 111.043854 7.717 111.060478 6.608 113.059769 4.564 115.05407 26.907 117.069695 73.415001 119.049019 5.548 119.085327 27.979 121.064636 9.059 123.060364 19.233999 125.075958 25.782 128.061874 25.643 129.069717 100.0 130.077484 8.459 131.049088 41.220001 131.085449 53.810001 133.044739 7.344 133.064682 30.664 133.101151 7.997 134.052612 5.503 135.060425 29.599001 135.080078 6.762 137.039566 4.471 137.076279 11.532 141.050934 24.537001 141.069794 51.275002 142.077545 14.816 143.085449 59.063 145.064697 34.991001 145.101089 70.724998 146.052658 17.797001 147.06041 46.176998 147.080612 14.987 148.068008 9.836 149.039642 26.382 149.07608 28.937 149.712479 4.136 151.055283 7.011 152.06192 5.135 153.069946 33.952 154.077515 19.275 155.085464 81.420998 156.093536 7.515 157.064758 14.466 157.101212 28.934999 159.060486 25.114 159.080399 14.355 159.116623 14.226 160.068298 8.341 161.076157 32.327 161.095612 6.078 163.055862 6.946 163.091766 5.95 165.070129 45.094002 165.107437 8.526 166.077759 41.006001 167.08577 51.842999 168.093353 6.627 169.046066 46.695999 169.064529 6.119 169.101303 40.462002 171.080551 11.637 171.116898 20.766001 173.07634 34.400002 173.096375 11.201 173.527695 5.702 174.0849 4.259 175.092026 27.726999 177.070648 8.663 178.07811 11.996 179.085693 40.688999 179.122894 4.595 180.093475 17.087 181.064835 13.827 181.101364 83.677002 183.060822 5.901 183.080627 8.285 184.068359 6.773 185.095444 6.572 186.084869 4.708 187.091949 17.347 187.111954 10.834 189.107574 11.985 190.077789 5.519 191.085846 4.156 195.080475 11.203 195.116898 23.577 197.076309 6.869 197.096405 8.941 199.09198 17.410999 199.112259 15.187 201.10762 28.077 202.077866 4.545 203.085602 8.361 205.101379 17.285999 206.07338 5.336 207.080719 14.489 210.083954 4.282 213.126923 4.129 215.124359 4.665 217.102097 5.231 219.062027 12.308 221.097015 5.153 223.11203 8.914 225.108612 4.448 233.097092 8.103 END IONS BEGIN IONS TITLE=CCMSLIB00010149594 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149594 SCANS=19870 67.053879 3.977 81.069611 2.253 87.044144 2.212 95.048866 3.209 99.044006 3.509 101.059448 3.675 105.069588 2.594 107.048943 9.798 109.064644 2.316 111.043617 3.689 113.059517 7.0 115.039062 2.609 117.069679 4.182 127.075096 4.357 129.054443 10.314 129.070267 3.964 131.049194 11.321 131.070114 10.5 131.085648 3.876 133.064972 2.316 135.060593 2.607 135.080566 2.219 137.039551 7.367 143.08493 2.719 145.064774 5.747 145.100952 6.477 147.063324 5.096 147.079697 2.574 149.075989 22.007999 149.096558 2.485 151.055054 2.311 151.076309 2.342 151.091721 5.439 153.090469 2.004 155.085373 3.689 157.064682 2.856 157.100983 2.688 159.060898 3.111 159.080627 3.7 159.102219 2.725 161.075577 3.028 161.096008 20.857 165.070984 2.521 169.045944 11.064 169.101196 3.926 171.080704 3.653 171.101334 2.784 171.117035 3.858 173.096664 5.715 173.117355 16.598 173.527313 5.141 175.075256 2.26 175.112167 2.073 177.073364 2.038 177.09137 5.296 179.086105 4.632 179.107086 4.285 181.06514 2.566 181.101227 30.011999 183.062408 1.967 183.081024 5.072 185.096222 7.186 187.111954 20.018 191.106644 4.745 195.117126 15.79 197.096039 8.944 199.09198 5.792 199.112 24.917 201.090607 5.889 201.107849 12.778 201.127594 2.122 203.106903 7.991 205.102036 3.101 205.122589 23.648001 207.080872 12.096 207.118057 10.092 209.096146 5.186 213.127823 14.48 215.106216 5.0 215.123917 6.404 217.123001 11.963 219.119904 2.306 221.096497 8.124 221.152878 2.652 223.112259 32.595001 225.107437 9.44 225.129074 35.784 229.101761 2.17 231.13855 5.048 233.096313 5.399 233.135178 2.698 235.113281 7.967 241.122894 63.905998 241.151169 2.349 243.118454 71.163002 245.15448 3.23 247.093353 9.12 247.1698 48.317001 251.143616 3.106 253.122925 3.792 257.155304 2.475 259.133301 41.619999 259.165833 2.51 261.12915 100.0 261.160919 2.764 263.125366 4.254 267.176239 51.636002 275.166931 3.08 277.144348 10.389 279.139954 44.301998 283.170105 14.501 289.159332 3.951 295.171387 5.224 297.150421 20.66 299.14389 5.827 301.181091 18.816999 303.176544 66.339996 309.149078 2.343 317.153961 11.165 319.191284 28.721001 321.186676 24.374001 335.164917 30.412001 337.161346 2.333 339.19751 12.249 353.176788 2.894 355.171173 10.739 357.166473 2.351 375.177734 12.34 377.212311 4.737 393.189117 4.684 397.21991 2.124 END IONS BEGIN IONS TITLE=CCMSLIB00010149595 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149595 SCANS=19871 67.053787 5.734 71.048767 3.441 73.044685 2.828 79.054031 2.239 81.069435 4.386 83.04895 2.244 85.064331 2.526 87.043747 3.57 93.069473 2.81 95.048645 10.302 97.064369 3.144 99.043518 5.749 101.059288 8.799 105.06971 4.11 107.048721 13.88 107.085213 2.379 111.043526 10.191 113.059319 17.011999 115.038765 3.313 117.069481 8.443 119.048836 2.391 119.085327 4.13 121.064545 2.177 125.05909 3.798 125.075729 2.435 127.074867 6.574 129.054153 13.735 129.069519 9.117 131.048691 14.994 131.069839 13.359 131.085281 6.315 133.064194 4.489 133.101074 2.767 135.059784 3.73 135.079926 4.352 137.039291 11.396 139.0746 2.835 141.069977 2.481 143.085083 7.096 145.064407 11.476 145.100754 15.714 147.061813 7.825 147.079849 6.168 149.075653 27.643999 149.096115 3.759 151.054916 3.535 151.077499 2.24 151.091446 6.286 153.070328 2.727 153.090714 3.114 155.08493 7.0 157.063995 4.083 157.1008 7.417 159.059753 3.873 159.080109 7.779 159.116531 3.893 161.075974 6.753 161.095657 25.419001 163.112045 2.567 165.071106 2.384 165.090714 5.501 167.085022 3.897 169.045639 25.221001 169.062775 2.572 169.081711 3.394 169.100922 10.135 171.080261 5.43 171.101959 2.519 171.116425 7.914 173.07724 2.217 173.096008 6.931 173.116791 9.388 173.517792 3.797 173.527237 5.584 175.075974 2.591 175.111343 2.542 177.070541 4.633 177.090912 4.807 179.085129 6.897 179.105988 4.06 181.06456 5.088 181.100922 39.577999 183.061142 3.339 183.08046 6.362 185.095764 9.215 185.131958 3.388 187.092896 2.806 187.111496 31.266001 189.090332 3.662 189.106979 4.438 191.10611 6.03 193.121796 2.534 195.081146 2.931 195.11644 23.867001 197.095993 12.004 199.091431 12.118 199.111588 32.993 201.090164 6.87 201.107346 20.639 201.127304 2.901 203.106445 7.638 205.101501 5.641 205.122269 46.529999 207.060776 2.286 207.080475 12.897 207.117783 14.679 209.096008 9.083 213.127182 24.565001 215.105621 7.093 215.123611 12.043 217.101837 5.4 217.122314 12.012 219.117767 3.81 219.139008 2.302 221.095917 11.173 223.088394 2.325 223.111786 41.469002 225.10704 15.573 225.128738 56.889999 231.13797 8.623 233.095749 11.842 233.133789 6.24 235.112198 10.125 241.122284 69.222 241.150558 2.698 243.117889 79.569 245.154144 2.466 247.092819 16.187 247.169113 41.292 251.143982 3.143 253.123413 6.092 259.132782 41.179001 259.165161 2.615 261.128479 100.0 262.136536 2.55 263.124481 4.149 267.175537 27.908001 273.126892 3.503 275.164825 4.539 277.143951 7.598 279.139313 33.580002 283.169678 10.449 289.157837 2.894 295.170319 3.738 297.14978 6.674 299.14386 6.677 301.180237 12.5 303.175659 46.258999 317.154419 7.695 319.190186 13.191 321.185608 9.949 335.164032 23.334 339.196075 3.473 353.175201 3.095 355.170837 9.346 375.176544 13.639 377.21225 2.687 393.187531 2.289 END IONS BEGIN IONS TITLE=CCMSLIB00010149596 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149596 SCANS=19872 43.017773 11.34 53.038433 9.145 55.017704 19.243 55.054089 39.356998 57.03344 4.27 57.069752 4.506 59.049103 4.248 65.038422 4.137 67.054001 83.467003 69.069603 8.712 71.04895 29.462999 73.044579 37.043999 77.038376 5.851 79.054001 68.169998 81.033287 4.811 81.069672 45.224998 83.048973 21.966 85.028259 8.349 85.04467 6.912 85.064552 23.964001 87.043846 7.555 91.053986 95.783997 93.069679 24.957001 95.048897 48.386002 97.04454 13.428 97.064598 9.614 99.043671 4.928 99.060226 12.075 101.059608 14.62 103.054123 12.962 105.044258 5.062 105.06971 62.042999 107.048965 54.047001 107.085258 9.282 109.044647 57.261002 109.06459 12.762 111.043854 7.717 111.060478 6.608 113.059769 4.564 115.05407 26.907 117.069695 73.415001 119.049019 5.548 119.085327 27.979 121.064636 9.059 123.060364 19.233999 125.075958 25.782 128.061874 25.643 129.069717 100.0 130.077484 8.459 131.049088 41.220001 131.085449 53.810001 133.044739 7.344 133.064682 30.664 133.101151 7.997 134.052612 5.503 135.060425 29.599001 135.080078 6.762 137.039566 4.471 137.076279 11.532 141.050934 24.537001 141.069794 51.275002 142.077545 14.816 143.085449 59.063 145.064697 34.991001 145.101089 70.724998 146.052658 17.797001 147.06041 46.176998 147.080612 14.987 148.068008 9.836 149.039642 26.382 149.07608 28.937 151.055283 7.011 152.06192 5.135 153.069946 33.952 154.077515 19.275 155.085464 81.420998 156.093536 7.515 157.064758 14.466 157.101212 28.934999 159.060486 25.114 159.080399 14.355 159.116623 14.226 160.068298 8.341 161.076157 32.327 161.095612 6.078 163.055862 6.946 163.091766 5.95 165.070129 45.094002 165.107437 8.526 166.077759 41.006001 167.08577 51.842999 168.093353 6.627 169.046066 46.695999 169.064529 6.119 169.101303 40.462002 171.080551 11.637 171.116898 20.766001 173.07634 34.400002 173.096375 11.201 173.527695 5.702 174.0849 4.259 175.092026 27.726999 177.070648 8.663 178.07811 11.996 179.085693 40.688999 179.122894 4.595 180.093475 17.087 181.064835 13.827 181.101364 83.677002 183.060822 5.901 183.080627 8.285 184.068359 6.773 185.095444 6.572 186.084869 4.708 187.091949 17.347 187.111954 10.834 189.107574 11.985 190.077789 5.519 191.085846 4.156 195.080475 11.203 195.116898 23.577 197.076309 6.869 197.096405 8.941 199.09198 17.410999 199.112259 15.187 201.10762 28.077 202.077866 4.545 203.085602 8.361 205.101379 17.285999 206.07338 5.336 207.080719 14.489 210.083954 4.282 213.126923 4.129 215.124359 4.665 217.102097 5.231 219.062027 12.308 221.097015 5.153 223.11203 8.914 225.108612 4.448 233.097092 8.103 END IONS BEGIN IONS TITLE=CCMSLIB00010149597 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149597 SCANS=19873 67.053879 3.977 81.069611 2.253 87.044144 2.212 95.048866 3.209 99.044006 3.509 101.059448 3.675 105.069588 2.594 107.048943 9.798 109.064644 2.316 111.043617 3.689 113.059517 7.0 115.039062 2.609 117.069679 4.182 127.075096 4.357 129.054443 10.314 129.070267 3.964 131.049194 11.321 131.070114 10.5 131.085648 3.876 133.064972 2.316 135.060593 2.607 135.080566 2.219 137.039551 7.367 143.08493 2.719 145.064774 5.747 145.100952 6.477 147.063324 5.096 147.079697 2.574 149.075989 22.007999 149.096558 2.485 151.055054 2.311 151.076309 2.342 151.091721 5.439 153.090469 2.004 155.085373 3.689 157.064682 2.856 157.100983 2.688 159.060898 3.111 159.080627 3.7 159.102219 2.725 161.075577 3.028 161.096008 20.857 165.070984 2.521 169.045944 11.064 169.101196 3.926 171.080704 3.653 171.101334 2.784 171.117035 3.858 173.096664 5.715 173.117355 16.598 173.527313 5.141 175.075256 2.26 175.112167 2.073 177.073364 2.038 177.09137 5.296 179.086105 4.632 179.107086 4.285 181.06514 2.566 181.101227 30.011999 183.062408 1.967 183.081024 5.072 185.096222 7.186 187.111954 20.018 191.106644 4.745 195.117126 15.79 197.096039 8.944 199.09198 5.792 199.112 24.917 201.090607 5.889 201.107849 12.778 201.127594 2.122 203.106903 7.991 205.102036 3.101 205.122589 23.648001 207.080872 12.096 207.118057 10.092 209.096146 5.186 213.127823 14.48 215.106216 5.0 215.123917 6.404 217.123001 11.963 219.119904 2.306 221.096497 8.124 221.152878 2.652 223.112259 32.595001 225.107437 9.44 225.129074 35.784 229.101761 2.17 231.13855 5.048 233.096313 5.399 233.135178 2.698 235.113281 7.967 241.122894 63.905998 241.151169 2.349 243.118454 71.163002 245.15448 3.23 247.093353 9.12 247.1698 48.317001 251.143616 3.106 253.122925 3.792 257.155304 2.475 259.133301 41.619999 259.165833 2.51 261.12915 100.0 261.160919 2.764 263.125366 4.254 267.176239 51.636002 275.166931 3.08 277.144348 10.389 279.139954 44.301998 283.170105 14.501 289.159332 3.951 295.171387 5.224 297.150421 20.66 299.14389 5.827 301.181091 18.816999 303.176544 66.339996 309.149078 2.343 317.153961 11.165 319.191284 28.721001 321.186676 24.374001 335.164917 30.412001 337.161346 2.333 339.19751 12.249 353.176788 2.894 355.171173 10.739 357.166473 2.351 375.177734 12.34 377.212311 4.737 393.189117 4.684 397.21991 2.124 END IONS BEGIN IONS TITLE=CCMSLIB00010149598 PEPMASS=453.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tafluprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 INCHIAUX=WSNODXPBBALQOF-VEJSHDCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149598 SCANS=19874 67.053787 5.734 71.048767 3.441 73.044685 2.828 79.054031 2.239 81.069435 4.386 83.04895 2.244 85.064331 2.526 87.043747 3.57 93.069473 2.81 95.048645 10.302 97.064369 3.144 99.043518 5.749 101.059288 8.799 105.06971 4.11 107.048721 13.88 107.085213 2.379 111.043526 10.191 113.059319 17.011999 115.038765 3.313 117.069481 8.443 119.048836 2.391 119.085327 4.13 121.064545 2.177 125.05909 3.798 125.075729 2.435 127.074867 6.574 129.054153 13.735 129.069519 9.117 131.048691 14.994 131.069839 13.359 131.085281 6.315 133.064194 4.489 133.101074 2.767 135.059784 3.73 135.079926 4.352 137.039291 11.396 139.0746 2.835 141.069977 2.481 143.085083 7.096 145.064407 11.476 145.100754 15.714 147.061813 7.825 147.079849 6.168 149.075653 27.643999 149.096115 3.759 151.054916 3.535 151.077499 2.24 151.091446 6.286 153.070328 2.727 153.090714 3.114 155.08493 7.0 157.063995 4.083 157.1008 7.417 159.059753 3.873 159.080109 7.779 159.116531 3.893 161.075974 6.753 161.095657 25.419001 163.112045 2.567 165.071106 2.384 165.090714 5.501 167.085022 3.897 169.045639 25.221001 169.062775 2.572 169.081711 3.394 169.100922 10.135 171.080261 5.43 171.101959 2.519 171.116425 7.914 173.07724 2.217 173.096008 6.931 173.116791 9.388 173.527237 5.584 175.075974 2.591 175.111343 2.542 177.070541 4.633 177.090912 4.807 179.085129 6.897 179.105988 4.06 181.06456 5.088 181.100922 39.577999 183.061142 3.339 183.08046 6.362 185.095764 9.215 185.131958 3.388 187.092896 2.806 187.111496 31.266001 189.090332 3.662 189.106979 4.438 191.10611 6.03 193.121796 2.534 195.081146 2.931 195.11644 23.867001 197.095993 12.004 199.091431 12.118 199.111588 32.993 201.090164 6.87 201.107346 20.639 201.127304 2.901 203.106445 7.638 205.101501 5.641 205.122192 46.529999 207.060776 2.286 207.080475 12.897 207.117783 14.679 209.096008 9.083 213.127182 24.565001 215.105621 7.093 215.123611 12.043 217.101837 5.4 217.122314 12.012 219.117767 3.81 219.139008 2.302 221.095917 11.173 223.088394 2.325 223.111786 41.469002 225.10704 15.573 225.128723 56.889999 231.13797 8.623 233.095749 11.842 233.133789 6.24 235.112198 10.125 241.122238 69.222 241.150558 2.698 243.117889 79.569 245.154144 2.466 247.092819 16.187 247.169113 41.292 251.143982 3.143 253.123413 6.092 259.132782 41.179001 259.165161 2.615 261.128418 100.0 262.136536 2.55 263.124481 4.149 267.175537 27.908001 273.126892 3.503 275.164825 4.539 277.143951 7.598 279.139313 33.580002 283.169678 10.449 289.157837 2.894 295.170319 3.738 297.14978 6.674 299.14386 6.677 301.180237 12.5 303.17569 46.258999 317.154419 7.695 319.190186 13.191 321.185608 9.949 335.164032 23.334 339.196075 3.473 353.175201 3.095 355.170837 9.346 375.176544 13.639 377.21225 2.687 393.187531 2.289 END IONS BEGIN IONS TITLE=CCMSLIB00010149601 PEPMASS=777.861 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=iopamidol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I INCHI=InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 INCHIAUX=XQZXYNRDCRIARQ-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149601 SCANS=19877 149.72084 82.098 173.514954 73.802002 173.519791 92.172997 173.52417 100.0 173.534164 57.911999 END IONS BEGIN IONS TITLE=CCMSLIB00010149608 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149608 SCANS=19884 41.03867 0.507 43.017963 0.62 53.002254 4.041 56.964851 27.864 58.065048 2.222 63.022945 0.577 84.959709 46.113998 84.962738 0.539 87.022942 0.859 91.054153 3.056 99.023033 0.368 102.970245 2.402 107.029182 1.249 113.038597 5.362 114.033775 0.54 114.04644 1.585 115.054291 3.948 116.04953 0.843 119.049232 0.415 121.04483 1.409 125.038643 0.592 126.046455 1.373 127.054375 0.59 128.049515 1.1 129.057297 0.391 129.069916 0.507 130.065125 0.524 131.029282 1.414 132.037064 4.202 132.057022 1.109 133.044876 4.864 134.040085 0.748 134.978821 1.132 135.024185 0.549 135.047989 0.757 136.055817 0.586 139.054337 1.495 140.049545 11.653 141.057373 8.207 141.070038 0.526 142.041397 0.485 142.065155 1.609 143.060181 0.393 144.037079 1.721 144.044571 0.476 145.044922 0.454 145.064926 0.427 146.040161 6.326 146.052704 0.726 147.024078 0.422 148.031952 0.792 149.040024 0.828 149.699158 0.396 149.703033 0.813 149.708694 0.495 149.710602 0.829 149.712494 0.931 149.7155 2.224 149.718018 1.822 149.719772 0.869 149.722305 0.617 149.725616 0.721 150.047211 0.592 152.049652 0.612 152.062149 3.066 153.057404 4.954 153.069946 2.84 154.065201 0.79 155.060379 4.504 155.072983 0.407 156.044449 0.888 156.068146 0.982 156.080826 0.941 157.045044 2.198 157.052185 0.789 157.076096 0.675 158.040207 12.736 158.060059 1.157 159.0242 1.604 159.048019 18.32 159.060623 0.888 160.03212 0.421 160.055878 1.951 161.039551 0.851 161.063675 0.608 162.035095 0.452 162.046677 0.626 162.071503 0.512 162.973846 12.667 163.054428 4.74 164.049973 1.417 164.062271 1.76 165.057587 0.446 165.070282 2.599 166.065369 2.728 167.060547 1.406 167.073196 2.308 168.037369 0.557 168.044586 5.381 168.06842 0.677 168.080978 0.532 169.052429 13.286 169.064896 0.567 170.040253 2.176 170.052887 1.722 170.060272 4.788 171.04808 3.873 171.055527 1.46 171.060654 0.495 172.032043 1.646 172.039307 0.563 172.055984 3.172 173.063797 0.564 173.076385 1.175 173.521454 0.958 173.524185 1.639 173.526459 0.491 173.529617 1.069 174.035278 1.575 174.071793 0.37 175.04303 4.246 176.050949 1.69 177.03508 0.454 178.06543 0.895 179.073135 0.536 180.044678 0.43 180.080994 3.124 180.984619 6.705 181.045151 2.007 181.052383 1.186 182.039993 0.419 182.052994 0.669 182.060349 0.606 182.084167 0.558 182.096909 0.639 183.055466 2.634 183.060822 1.184 183.067886 0.44 184.055939 2.589 184.063217 5.312 184.076004 1.68 185.063934 4.524 185.071075 1.676 186.035217 5.815 186.047562 0.524 186.054947 0.917 186.071655 1.103 187.043045 21.327 187.055618 0.662 187.066788 0.608 187.079514 0.784 188.050842 13.935 188.087677 0.628 189.058319 1.478 190.065781 5.409 191.073288 1.335 192.045578 0.997 192.080887 1.816 194.060272 0.489 195.055481 1.43 195.068619 1.17 196.039536 1.887 196.055649 0.432 196.063248 0.695 196.075592 0.373 197.047333 12.017 197.071152 0.5 197.107651 0.531 198.035263 2.248 198.05513 2.36 198.071579 0.967 198.091461 0.459 199.04303 2.384 199.079453 0.674 200.050888 4.756 200.087204 1.962 201.058746 9.823 202.030273 0.527 202.066711 0.907 204.06958 2.027 207.068298 0.42 208.075958 2.242 209.047775 1.399 209.06395 1.121 209.071411 0.473 209.083832 1.034 210.071655 1.083 210.078995 0.827 210.092026 1.96 211.050568 2.791 211.079681 0.402 212.050934 0.725 212.058273 2.363 212.08728 0.884 213.058746 1.156 213.065826 2.236 214.030319 6.604 214.066818 1.79 215.038055 6.108 215.061615 2.842 215.074539 3.39 215.098129 0.391 216.045868 24.981001 216.065308 0.791 216.082275 3.655 217.053696 19.549 218.061569 11.089 220.040787 0.802 220.075974 1.427 222.055252 0.488 222.071625 0.695 223.050552 0.5 223.063171 1.013 224.03624 0.838 225.1026 2.45 226.066711 0.79 227.038055 1.493 227.074463 0.708 228.082367 3.962 229.053848 2.331 229.056366 0.849 230.061539 0.908 230.098267 1.321 232.040878 3.693 236.035675 1.741 236.070862 0.852 237.102478 1.135 238.086609 1.985 239.045822 1.306 239.074524 0.671 240.053177 0.938 240.082443 6.393 240.988342 1.532 241.060959 0.658 241.090286 0.39 242.025177 2.272 242.045242 5.641 242.061569 0.749 242.068573 0.421 243.032913 4.988 243.057404 4.003 243.069489 0.501 244.040771 2.275 245.048737 0.709 246.056351 1.18 253.097504 2.386 255.113266 0.808 256.041046 0.354 256.077148 5.909 256.097382 1.04 257.056122 1.511 257.084839 0.838 258.063721 2.715 258.076813 0.605 258.087189 1.146 258.092834 100.0 258.105835 0.403 258.108734 0.777 259.071472 1.572 260.035706 5.895 261.043488 8.836 261.068207 1.04 262.051422 2.792 264.066833 2.977 273.104675 1.19 275.119232 1.141 281.092773 15.461 284.053925 0.512 284.064423 1.193 284.072296 67.121002 299.103363 30.754 301.099396 5.742 302.08316 44.141998 319.07431 0.997 319.110016 67.111 END IONS BEGIN IONS TITLE=CCMSLIB00010149609 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149609 SCANS=19885 56.964756 1.11 58.064995 3.311 84.959549 17.975 91.054131 4.554 102.970184 3.58 115.054413 1.294 121.04464 1.723 133.044983 2.032 140.049606 4.792 141.057297 1.685 142.064987 2.156 149.040314 1.234 153.057343 3.043 159.047684 1.793 160.055878 2.336 161.039902 1.268 162.974045 10.217 164.050491 1.23 165.070816 1.413 167.073029 3.248 168.044617 4.306 169.052429 11.987 170.060349 6.915 172.056152 3.333 173.520767 1.428 173.529617 1.592 175.042374 1.15 176.051102 2.519 180.080933 2.942 180.98468 9.99 184.062897 2.622 184.076553 2.028 185.065247 1.851 186.03511 1.451 186.054337 1.188 186.072037 1.228 187.043243 4.172 188.05098 20.764 188.08812 0.935 189.05899 1.396 190.066467 2.303 191.073746 1.316 192.045578 1.486 192.080887 1.488 195.069305 1.293 196.039734 2.811 197.047333 10.889 198.055283 3.516 200.050964 6.497 200.087158 1.244 201.058868 9.771 202.066803 1.352 204.06958 3.02 208.075546 2.152 209.047928 2.085 209.083878 1.541 210.092407 2.92 211.050919 3.426 212.058395 2.866 212.086929 1.269 213.064499 1.639 214.030594 2.88 214.067459 1.622 215.037796 2.159 215.061249 1.586 215.074982 2.894 216.045944 15.661 216.064392 0.959 216.082809 2.991 217.053894 14.01 218.061798 10.11 223.063232 1.509 224.03624 1.249 225.102875 3.65 228.082626 2.068 229.053879 2.895 229.056366 1.265 230.061646 1.352 230.098541 1.969 232.041229 1.374 236.035675 2.594 238.08667 2.957 239.046753 1.945 239.074768 1.0 240.053177 1.398 240.082718 9.526 240.988342 2.283 242.045685 8.405 243.030869 1.12 243.057404 5.965 244.040344 1.175 246.056351 1.758 253.09787 3.555 255.113266 1.204 256.077301 2.196 256.097382 1.549 257.057434 1.299 258.064117 2.626 258.092987 55.035999 260.035706 2.423 261.043518 2.19 261.068207 1.549 262.051636 4.161 264.067017 4.436 273.104675 1.774 275.119232 1.701 281.092987 23.037001 284.072845 11.702 299.103607 36.124001 301.099487 8.555 302.083374 65.775002 319.07431 1.486 319.110016 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149610 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149610 SCANS=19886 56.964756 5.345 58.064949 15.946 84.959503 86.569 91.054024 21.933001 102.970184 17.239 115.054413 6.232 121.04464 8.3 133.044983 9.787 140.049606 23.079 141.057297 8.114 142.064987 10.382 149.040314 5.941 153.057343 14.653 159.047684 8.636 160.055878 11.251 161.039902 6.104 164.050491 5.923 165.070816 6.807 167.073029 15.64 168.044617 20.736 169.052505 57.727001 170.060379 33.304001 172.05603 16.052999 173.519897 6.878 173.529617 7.669 175.042374 5.538 176.051102 12.13 180.080933 14.167 184.062897 12.629 184.076553 9.765 185.065247 8.913 186.03511 6.987 186.054337 5.722 186.072037 5.916 187.043243 20.091 188.050995 100.0 188.08812 4.503 189.05899 6.722 190.066574 11.093 191.073746 6.34 192.045395 7.158 192.080887 7.165 195.069305 6.227 196.039734 13.538 197.047455 52.439999 198.055298 16.931999 200.051041 31.290001 200.087158 5.989 201.058914 47.058998 202.067108 6.51 204.06958 14.546 208.075546 10.366 209.047897 8.737 209.083878 7.42 210.09317 6.901 211.050919 16.497 212.058395 13.801 212.086929 6.111 213.064499 7.891 214.030594 13.871 214.067459 7.813 215.037994 10.398 215.061249 7.636 215.07515 13.937 216.046066 75.424004 216.064392 4.618 217.054092 41.816002 218.061905 48.689999 223.063293 7.27 224.03624 6.015 225.103149 17.579 228.082733 9.96 229.053558 6.784 229.056366 6.091 232.041229 6.619 236.03569 12.492 239.046753 9.369 239.074768 4.816 240.053177 6.732 240.082916 34.712002 242.04567 40.477001 243.057465 11.995 246.056152 8.468 253.098145 14.224 256.077728 7.132 257.057434 6.258 258.064117 12.645 258.09375 10.569 260.035858 11.668 261.043945 10.548 262.052094 17.466999 264.067047 21.363001 281.093689 26.01 299.104095 49.740002 302.083862 10.089 319.111176 8.528 END IONS BEGIN IONS TITLE=CCMSLIB00010149611 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149611 SCANS=19887 84.959946 5.611 91.05426 6.492 162.974136 18.565001 173.521683 2.073 180.984711 17.282 201.059296 2.246 216.045837 11.014 216.08223 2.221 217.053986 10.602 218.062042 3.661 229.054901 3.083 230.098755 3.577 238.086533 5.373 240.082626 4.079 255.113266 2.188 256.097382 2.815 258.092926 100.0 284.072876 15.373 299.103668 3.762 302.083191 67.280998 319.109741 11.701 END IONS BEGIN IONS TITLE=CCMSLIB00010149612 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149612 SCANS=19888 91.054199 3.179 162.974045 9.776 173.520889 1.387 180.984695 9.99 217.053192 1.449 238.086792 1.554 240.988342 2.283 258.093079 37.395 275.119232 1.701 281.092682 1.472 284.072998 11.702 299.103851 8.1 301.099701 8.555 302.083435 65.775002 319.07431 1.486 319.110077 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149613 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149613 SCANS=19889 58.065113 3.629 84.959518 26.177999 91.054085 10.963 162.973831 11.521 169.051804 4.276 170.060272 5.993 172.056473 3.607 180.984375 4.142 188.050934 16.389999 190.066284 4.021 192.045792 3.508 197.047165 19.254 198.055237 5.993 200.050781 7.235 201.058685 16.356001 202.066483 3.473 209.047958 5.772 210.092041 8.085 215.037415 3.294 215.074707 4.558 216.045868 43.032001 216.083038 8.28 217.053818 38.783001 218.061615 22.884001 223.063156 3.575 225.102493 7.29 228.082489 4.657 229.053436 8.014 230.061646 3.744 230.098297 4.835 236.03566 5.172 238.086761 8.034 240.082596 26.370001 242.0457 13.028 243.030869 3.099 243.057388 16.513 244.040344 3.253 246.056595 3.914 253.097641 9.84 256.077026 6.08 258.092865 53.875 260.035492 5.372 261.04303 5.5 261.068207 4.288 262.051239 11.518 264.066986 11.4 273.104675 4.911 281.092834 63.772999 284.072662 27.870001 299.103424 100.0 301.099213 19.093 302.083496 29.08 319.109619 49.058998 END IONS BEGIN IONS TITLE=CCMSLIB00010149614 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149614 SCANS=19890 58.064949 15.946 84.959404 61.382999 91.053917 21.933001 115.054367 6.232 121.04454 7.823 133.044861 9.787 140.04953 23.079 141.057251 7.312 142.064896 10.382 153.057251 14.653 159.047806 7.412 160.05571 11.251 161.039902 6.104 164.050491 5.923 167.072998 10.433 168.044678 20.736 169.052399 48.48 170.060349 28.900999 172.056061 13.514 173.529617 7.669 176.051224 12.13 180.080933 14.167 184.062897 12.629 184.076553 9.765 185.065903 8.913 187.043259 20.091 188.05098 100.0 189.058945 6.387 190.06633 11.093 191.073807 6.127 192.045395 7.158 196.039734 13.538 197.047287 46.370998 198.055206 16.931999 200.050919 31.290001 201.058868 35.773998 202.067108 6.51 204.06958 14.546 208.075546 10.366 209.047714 8.737 209.083878 7.42 211.050919 16.497 212.058395 13.801 213.064926 7.891 214.03067 13.871 214.066925 7.813 215.038071 9.771 215.061249 7.636 216.046021 61.507999 217.054245 30.035999 218.061829 39.990002 223.063156 6.171 224.03624 6.015 225.103149 17.579 228.082184 9.96 229.056366 6.091 232.040695 6.619 236.03569 12.492 239.046753 9.369 240.053177 6.732 240.082916 22.885 242.04567 40.477001 243.057465 11.995 246.056152 8.468 253.098145 14.224 256.077454 7.132 257.057434 6.258 258.064117 12.645 258.093903 7.586 260.03537 11.668 261.043976 10.548 262.052032 17.466999 264.067047 21.363001 281.093689 26.01 299.104034 49.740002 319.111176 8.528 END IONS BEGIN IONS TITLE=CCMSLIB00010149615 PEPMASS=319.109 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=MCE-DRUG NAME=Pazufloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 INCHIAUX=XAGMUUZPGZWTRP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149615 SCANS=19891 91.054047 2.931 162.973923 5.237 173.520889 1.387 180.984589 7.315 258.09314 37.395 275.118958 1.664 281.092682 1.472 284.072937 11.702 299.103851 8.1 301.099701 8.555 302.083618 65.775002 319.07431 1.486 319.110138 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149616 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149616 SCANS=19892 51.022984 0.137 57.013565 21.16 59.029205 6.168 62.015141 0.539 63.022961 8.125 65.038605 0.243 78.046478 0.125 81.013535 1.458 83.029167 40.077 83.031433 0.5 89.038605 3.345 109.040894 0.459 109.044785 100.0 109.048454 0.89 109.051842 0.838 109.062439 0.538 149.71199 0.154 149.715683 0.836 149.722107 0.138 173.51738 0.508 173.519852 0.397 173.524399 0.458 369.071167 0.133 510.130951 5.056 END IONS BEGIN IONS TITLE=CCMSLIB00010149617 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149617 SCANS=19893 83.028984 3.375 109.044655 100.0 109.052162 1.598 109.062439 1.026 149.716522 1.594 173.51738 0.969 173.519852 0.757 510.130951 9.638 END IONS BEGIN IONS TITLE=CCMSLIB00010149618 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149618 SCANS=19894 83.028984 4.729 109.044685 100.0 109.052116 1.363 149.716522 2.233 173.51709 1.357 END IONS BEGIN IONS TITLE=CCMSLIB00010149619 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149619 SCANS=19895 109.044426 87.417999 173.519852 7.85 510.130951 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149620 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149620 SCANS=19896 83.028999 1.249 109.044655 100.0 109.052193 1.598 109.062439 1.026 173.517792 0.701 END IONS BEGIN IONS TITLE=CCMSLIB00010149621 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149621 SCANS=19897 83.028999 4.729 109.044685 100.0 109.052208 1.363 149.716522 2.233 173.516754 1.357 END IONS BEGIN IONS TITLE=CCMSLIB00010149622 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149622 SCANS=19898 109.04438 87.417999 173.520386 6.163 510.130768 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149623 PEPMASS=510.131 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=MCE-DRUG NAME=Olinciguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F INCHI=InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1 INCHIAUX=YWQFJNWMWZMXRW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149623 SCANS=19899 83.028992 1.249 109.044655 100.0 109.052208 1.598 109.062439 1.026 173.517792 0.701 END IONS BEGIN IONS TITLE=CCMSLIB00010149624 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149624 SCANS=19900 41.026127 0.1 41.038635 0.151 42.033916 0.06 43.017925 0.234 46.995094 0.079 50.015224 0.111 51.023006 4.054 52.01825 0.092 53.038643 0.861 54.03389 0.394 56.013176 0.077 56.049339 0.413 57.934845 0.088 58.932686 1.843 59.940495 2.24 61.010643 0.839 62.018532 0.172 63.022976 0.343 63.997772 1.215 65.038612 4.335 66.033897 0.102 66.046448 0.118 67.041672 0.97 67.054237 0.276 73.956139 0.202 75.022972 0.077 75.935394 0.35 76.018166 0.09 76.943222 0.103 77.038605 6.928 78.033852 0.81 78.04644 0.138 79.021187 8.622 79.054237 7.075 80.049507 0.557 82.052589 0.134 84.044266 2.778 88.018188 0.079 89.038605 0.329 91.041733 0.151 91.054222 0.11 91.912537 0.065 92.049515 5.4 93.057343 1.017 94.06517 4.34 95.049194 7.764 96.044426 1.706 102.033867 0.107 103.041748 0.056 103.912567 0.304 104.049507 9.22 104.053703 0.098 104.920403 0.247 105.033585 0.157 105.044777 1.356 105.057343 0.276 105.92823 0.774 106.060921 0.284 106.065147 56.872002 106.068932 0.551 106.071602 0.209 106.078094 0.177 110.060097 1.386 114.033882 0.126 115.054253 0.438 116.049423 0.134 117.057312 0.293 117.069931 0.081 119.06041 1.366 120.044464 6.257 120.046684 0.062 120.068321 0.142 121.039772 0.067 121.076141 1.295 122.060234 0.079 122.931015 0.141 123.938789 0.938 130.040131 0.099 130.065201 0.149 131.054764 0.088 131.060455 19.485001 131.062714 0.181 131.066299 0.14 131.072952 0.083 132.044495 0.513 132.068298 1.811 132.080826 0.761 133.052246 0.3 134.060089 0.161 135.938889 0.124 137.954498 9.878 139.933792 0.097 141.949448 0.341 142.065277 0.324 143.073074 0.121 144.068237 0.173 144.080811 0.66 145.076111 0.079 147.055359 1.46 148.063309 0.381 149.057999 0.062 149.063965 0.646 149.071014 100.0 149.078079 0.738 149.082245 0.682 149.098999 0.337 149.106613 0.125 149.704102 0.089 149.710358 0.138 149.714722 0.231 149.717133 0.231 149.7202 0.143 149.726959 0.102 152.95166 0.148 153.949417 0.182 154.957214 0.109 155.965057 1.956 158.084061 0.337 159.091797 3.378 160.075958 0.152 161.070801 0.246 169.076263 0.545 169.944321 0.162 170.060242 0.335 173.520416 0.122 173.524139 0.145 181.944443 3.389 183.942398 0.106 187.077011 0.061 187.086807 9.853 187.95549 0.286 199.955048 3.246 213.954559 0.169 215.081909 1.986 215.968628 0.588 217.966064 0.133 232.108444 0.932 259.957947 0.177 260.103027 4.448 END IONS BEGIN IONS TITLE=CCMSLIB00010149625 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149625 SCANS=19901 41.03857 0.336 56.049339 0.917 59.940334 1.037 61.010544 1.812 79.021065 11.778 84.044266 6.169 92.049438 0.401 94.064964 0.93 104.049408 2.173 105.928246 0.449 106.065018 27.122 106.072441 0.464 106.078094 0.394 110.059975 0.575 115.054184 0.357 119.060364 1.075 120.044373 3.416 121.076141 0.567 123.938766 2.082 131.06041 3.947 132.044495 1.138 132.068222 1.028 132.080872 1.689 133.052017 0.466 134.060028 0.358 137.954453 4.375 141.949448 0.757 142.06546 0.719 144.08078 1.466 147.05542 3.242 149.070938 100.0 149.082291 1.513 149.098999 0.748 149.106613 0.277 153.949326 0.405 155.965042 4.343 158.084198 0.748 159.091812 7.5 160.076187 0.337 161.070679 0.546 169.07634 1.21 169.944199 0.361 170.060287 0.743 173.520416 0.271 173.525879 0.27 181.944427 7.525 187.086899 18.663 187.95549 0.636 199.955032 7.207 213.954559 0.376 215.081909 4.41 215.968628 1.306 217.966064 0.294 232.108444 2.069 259.957947 0.394 260.103027 9.875 END IONS BEGIN IONS TITLE=CCMSLIB00010149626 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149626 SCANS=19902 41.03857 1.027 56.049339 2.804 59.940334 3.172 61.010544 5.541 79.021065 36.027 84.04425 18.868999 92.049438 1.226 94.064964 2.844 104.049408 6.646 105.928246 1.375 106.065018 82.962997 106.072441 1.418 106.078094 1.205 110.059975 1.76 115.054184 1.093 119.060364 3.289 120.044373 10.45 121.076141 1.736 123.938766 6.37 131.06041 12.072 132.044495 3.481 132.068222 3.146 132.080872 5.165 133.052017 1.424 134.060028 1.095 137.954498 8.799 141.949448 2.316 142.06546 2.2 144.08078 4.485 147.05542 9.917 149.071014 100.0 153.949326 1.239 155.965042 3.59 158.084198 2.289 159.091812 22.941999 160.076187 1.031 161.070679 1.67 169.07634 3.7 170.060287 2.272 187.08696 57.088001 END IONS BEGIN IONS TITLE=CCMSLIB00010149627 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149627 SCANS=19903 84.04438 1.095 137.954437 4.016 149.070892 100.0 149.082291 1.681 149.098907 0.831 155.965042 1.615 173.520416 0.301 181.944382 8.359 187.086594 4.498 199.954834 6.004 213.954559 0.418 215.081726 4.899 215.968552 1.45 232.108276 2.298 259.957947 0.437 260.102875 10.969 END IONS BEGIN IONS TITLE=CCMSLIB00010149628 PEPMASS=260.103 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=MCE-DRUG NAME=Lenalidomide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O INCHI=InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) INCHIAUX=GOTYRUGSSMKFNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149628 SCANS=19904 84.044243 1.876 137.954437 4.375 149.070953 100.0 149.099091 0.71 149.106613 0.277 155.965042 4.343 169.944199 0.361 173.525879 0.27 181.944595 1.797 187.086914 9.103 187.95549 0.636 199.955185 7.207 215.082108 3.986 215.968826 0.549 217.966064 0.294 232.108887 0.806 260.103516 3.371 END IONS BEGIN IONS TITLE=CCMSLIB00010149643 PEPMASS=274.071 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=MCE-DRUG NAME=Tolcapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1 INCHI=InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 INCHIAUX=MIQPIUSUKVNLNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149643 SCANS=19919 52.030792 8.089 55.934364 26.023001 60.986473 9.029 61.010586 61.980999 62.018303 27.011999 71.929291 5.078 72.937065 78.694 78.997009 21.117001 79.021004 43.305 81.949982 8.994 87.906425 11.557 90.947571 45.099998 95.008797 8.201 97.007576 7.641 99.960503 5.48 100.91423 8.401 105.916885 14.453 106.924515 11.501 106.991898 10.25 107.000023 8.547 108.020531 43.747002 108.958054 8.204 116.005165 21.296 118.924767 48.660999 119.049141 11.609 123.005379 5.936 124.935112 19.427 133.948273 84.302002 135.927505 8.088 136.015533 32.286999 136.935272 8.443 139.000397 19.927 140.00386 6.038 149.713562 13.12 149.715836 15.843 151.958817 78.398003 157.010971 16.959999 158.014526 4.953 166.995392 21.646999 167.998871 13.222 173.523605 17.228001 182.008591 56.306 194.990341 13.713 195.948959 100.0 195.993546 23.368999 196.112411 4.154 213.959381 12.421 END IONS BEGIN IONS TITLE=CCMSLIB00010149644 PEPMASS=274.071 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=MCE-DRUG NAME=Tolcapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1 INCHI=InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 INCHIAUX=MIQPIUSUKVNLNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149644 SCANS=19920 55.934208 17.271999 61.010452 55.736 62.018303 27.011999 72.936928 26.290001 79.020973 43.305 90.947525 45.099998 95.008797 8.201 105.916679 14.453 106.924515 11.501 107.000023 8.547 108.958054 8.204 116.005165 21.296 118.924522 13.796 119.049141 11.609 124.935112 19.427 133.948227 84.302002 135.927505 8.088 136.935287 8.443 149.713562 13.12 151.958801 78.398003 157.01091 16.959999 173.523712 13.777 182.008636 43.872002 194.99028 13.713 195.948959 100.0 195.993423 23.368999 213.959381 12.421 END IONS BEGIN IONS TITLE=CCMSLIB00010149645 PEPMASS=274.071 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=MCE-DRUG NAME=Tolcapone (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1 INCHI=InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 INCHIAUX=MIQPIUSUKVNLNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149645 SCANS=19921 62.018452 11.759 79.021019 11.88 133.948257 52.879002 149.713562 13.12 151.958817 44.249001 182.008499 20.438 194.990326 13.713 195.948944 100.0 195.993011 23.028999 213.959381 12.421 END IONS BEGIN IONS TITLE=CCMSLIB00010149646 PEPMASS=274.071 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=MCE-DRUG NAME=Tolcapone (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1 INCHI=InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 INCHIAUX=MIQPIUSUKVNLNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149646 SCANS=19922 55.934208 30.989 61.010456 100.0 62.018227 18.597 72.936928 47.167999 79.020897 39.431999 90.947525 80.917999 95.008797 14.713 106.924515 20.635 108.958054 14.72 118.924515 24.733 124.935112 34.855 136.935287 15.149 157.01091 30.429001 173.523376 16.549999 END IONS BEGIN IONS TITLE=CCMSLIB00010149647 PEPMASS=274.071 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=MCE-DRUG NAME=Tolcapone (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1 INCHI=InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 INCHIAUX=MIQPIUSUKVNLNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149647 SCANS=19923 61.010448 19.656 62.018269 32.042 79.020996 51.368999 90.947517 17.768 105.916679 17.143999 107.000023 10.138 116.005165 25.261999 118.924522 16.365 119.049141 13.771 133.948212 100.0 135.927505 9.595 151.958786 92.996002 173.523926 16.343 182.008698 52.042 194.990219 15.443 195.949005 34.764999 195.993835 27.721001 END IONS BEGIN IONS TITLE=CCMSLIB00010149648 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149648 SCANS=19924 41.038628 3.107 42.033913 0.311 43.017818 0.84 43.054264 3.069 44.049458 1.163 51.022995 0.387 53.038658 0.285 55.017891 0.383 56.049435 41.299 56.052494 1.367 58.065033 2.56 65.038574 1.413 70.065094 1.241 71.049088 1.284 71.072906 1.321 72.080589 21.841999 74.059929 21.794001 77.038567 2.397 79.054207 0.297 80.049438 0.378 81.069756 0.3 86.096085 0.483 89.038567 0.307 91.05423 0.908 92.049469 0.36 93.057297 1.786 93.069893 0.385 94.065125 0.502 95.049126 2.579 98.096283 20.384001 100.075691 0.236 100.111687 0.575 102.046471 0.26 103.054207 3.196 104.049408 0.42 105.044678 0.591 105.057251 0.268 106.065132 1.09 110.059807 2.697 114.091293 1.584 115.054222 0.422 116.106903 100.0 116.109085 0.313 116.111832 0.833 116.115364 1.161 116.126099 0.7 117.057335 0.281 118.065117 1.037 119.072968 1.099 120.080765 8.176 130.065109 0.933 131.049088 0.276 133.052261 0.713 134.059875 0.463 134.096481 0.489 144.080917 0.598 148.075684 11.685 149.68721 0.268 149.699219 0.257 149.702744 0.412 149.706055 0.545 149.709839 0.846 149.713074 0.577 149.715744 1.278 149.719406 0.473 149.723755 1.002 149.730713 0.442 149.742508 0.314 149.749863 0.25 160.075272 0.84 162.091385 0.334 172.075806 0.318 173.522064 0.669 173.523438 0.615 173.525681 2.089 173.528702 0.587 180.102112 2.26 190.086319 0.6 218.111252 0.225 218.117783 12.868 222.113037 1.866 248.128479 0.661 260.128113 7.956 277.154663 0.51 319.201782 10.665 337.212341 61.814999 END IONS BEGIN IONS TITLE=CCMSLIB00010149649 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149649 SCANS=19925 41.038502 1.854 43.017712 1.008 43.054142 2.812 44.049381 1.703 56.049335 60.437 56.052494 2.0 58.064968 3.746 71.048912 1.099 72.080559 31.964001 74.059814 27.323999 86.096085 0.707 98.096214 29.829 100.111687 0.842 110.059807 3.946 114.091301 1.498 116.106766 100.0 116.115364 1.699 116.126099 1.025 120.080589 3.377 130.064835 0.676 134.059875 0.677 144.080963 0.722 148.075623 6.064 160.075272 1.229 173.521255 0.979 173.526093 3.057 173.528702 0.859 180.102112 3.307 218.117752 6.918 222.113037 2.731 248.128479 0.968 260.128052 10.029 277.154663 0.746 319.201813 15.606 337.212341 90.459 END IONS BEGIN IONS TITLE=CCMSLIB00010149650 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149650 SCANS=19926 56.049427 16.764 58.065056 1.442 72.08065 31.964001 74.059906 14.813 98.096291 29.829 114.091301 1.498 116.106857 100.0 116.114998 1.699 116.126099 1.025 148.075806 0.824 173.520798 0.979 218.117737 6.918 222.113052 2.731 248.128479 0.968 260.128113 10.029 277.153931 0.746 319.201782 7.89 337.212311 21.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010149651 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149651 SCANS=19927 41.038502 3.067 43.017712 1.668 43.054142 4.653 44.049381 2.817 56.049316 100.0 56.052494 3.31 58.064938 6.198 71.048912 1.819 72.080521 38.672001 74.059784 45.209999 98.096191 12.463 100.111687 1.393 110.059807 6.529 116.106766 31.054001 120.080589 5.588 130.064835 1.118 134.059875 1.121 144.080963 1.195 148.075577 10.033 160.075272 2.033 173.526154 5.059 173.528702 1.421 180.102112 5.473 218.117783 2.293 END IONS BEGIN IONS TITLE=CCMSLIB00010149652 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149652 SCANS=19928 56.049217 3.474 72.080399 9.439 74.059593 2.844 86.096085 0.782 98.096016 13.134 116.106544 47.943001 116.11618 0.847 173.525879 0.855 218.117706 1.099 260.12796 5.897 277.155396 0.813 319.201813 17.253 337.212372 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149653 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149653 SCANS=19929 56.049335 70.702003 58.064945 3.658 72.080521 61.258999 74.059799 47.398998 98.096222 30.624001 116.106804 100.0 148.075668 8.733 173.52179 3.91 180.102112 4.454 218.117828 10.173 222.112991 3.276 END IONS BEGIN IONS TITLE=CCMSLIB00010149654 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149654 SCANS=19930 41.038502 3.067 43.017712 1.668 43.054142 4.653 44.049351 2.817 56.049301 100.0 56.052494 3.31 56.054123 2.386 58.064941 6.198 71.048912 1.819 72.080498 38.672001 74.059769 45.209999 98.096199 12.463 100.111687 1.393 110.059822 6.529 116.10672 31.054001 120.080566 5.588 130.064835 1.118 134.059875 1.121 144.080963 1.195 148.075516 10.033 160.075272 2.033 173.526154 5.059 180.101944 5.473 218.117783 2.293 END IONS BEGIN IONS TITLE=CCMSLIB00010149655 PEPMASS=337.212 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=MCE-DRUG NAME=acebutolol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149655 SCANS=19931 56.049217 3.474 72.080406 9.439 74.059593 2.844 86.096085 0.782 98.096024 13.134 116.106537 47.943001 116.11618 0.847 218.117706 1.099 260.127899 5.897 277.155396 0.813 319.201843 17.253 337.212372 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149661 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=MCE-DRUG NAME=nalidixic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 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=3 SPECTRUMID=CCMSLIB00010149661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149661 SCANS=19937 45.987278 0.249 46.762325 0.153 46.995106 0.533 50.01516 0.308 51.022976 7.41 51.264725 0.102 51.940014 0.318 52.018223 0.605 53.002216 0.117 53.038628 8.312 54.033855 0.285 55.029171 0.102 58.274303 0.257 59.930401 0.412 61.010712 1.151 62.015141 0.219 62.018406 1.84 63.022942 1.233 63.02602 0.578 64.01815 0.132 65.025993 0.121 65.038597 1.674 67.02906 0.583 67.041695 0.097 75.022934 0.293 76.018181 0.265 76.927872 0.361 76.932922 0.192 77.038567 8.446 78.033821 1.785 79.021156 0.387 79.028992 0.114 79.054214 0.33 80.049561 0.366 89.025986 0.227 89.038574 0.296 90.033859 0.315 91.041656 0.304 92.036972 0.099 92.049538 0.905 95.049149 9.374 95.051895 0.146 96.044388 4.595 102.033821 0.203 103.041718 0.141 104.041817 0.191 104.045357 0.213 104.049492 51.02 104.052818 0.696 104.054893 0.147 105.044746 3.414 110.060196 0.431 114.033859 0.096 116.036911 0.736 116.049538 0.223 120.044411 0.462 121.039772 0.227 121.076294 0.209 122.060165 0.451 124.936409 0.532 129.044662 0.157 130.040009 0.487 130.052689 0.349 131.054626 0.194 131.058212 0.683 131.06044 31.540001 131.062897 0.314 131.065903 0.23 132.044403 0.093 138.055099 0.178 139.923477 0.426 142.052765 0.102 143.024139 0.122 143.060516 2.303 149.071136 0.591 149.71405 0.221 149.715652 0.399 154.946594 1.724 158.047821 0.117 159.006577 0.317 159.025177 0.211 159.031509 0.285 159.045288 0.145 159.047943 0.312 159.052567 0.797 159.055389 45.731998 159.063095 0.301 159.065231 0.11 159.087357 0.275 159.091858 0.251 161.034729 0.166 162.950928 0.259 163.959091 0.625 165.975006 0.288 172.954895 0.321 173.524628 0.184 187.035934 0.216 187.040344 0.584 187.042679 0.324 187.046555 0.182 187.050385 80.858002 187.054214 0.643 187.058151 0.504 187.060272 0.424 187.063187 0.266 187.086945 0.281 191.953598 0.38 205.015503 0.447 205.02475 0.32 205.049576 0.287 205.05191 0.141 205.061035 67.103996 205.070053 0.259 205.072235 0.254 205.075562 0.123 205.097153 0.44 205.105957 0.548 209.965195 0.666 215.08194 7.38 233.021942 0.219 233.037399 0.631 233.04863 0.601 233.0923 100.0 233.136459 0.467 233.147308 0.717 233.163162 0.311 END IONS BEGIN IONS TITLE=CCMSLIB00010149662 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=MCE-DRUG NAME=nalidixic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 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=3 SPECTRUMID=CCMSLIB00010149662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149662 SCANS=19938 45.987278 0.249 46.995106 0.533 51.940014 0.318 53.0387 0.466 58.274303 0.257 59.930401 0.412 61.010719 1.151 62.018406 1.84 63.02602 0.578 76.927872 0.361 76.932922 0.192 79.021156 0.387 80.049644 0.366 92.049698 0.214 95.049347 0.529 96.044273 0.192 104.041214 0.191 104.049606 12.192 105.04493 0.345 110.060226 0.431 121.07637 0.209 122.060608 0.291 124.936409 0.532 131.060547 20.322001 139.923477 0.426 143.060577 2.303 149.071198 0.591 154.946594 1.724 159.00647 0.317 159.025177 0.211 159.031509 0.285 159.055466 40.452 159.087357 0.275 162.950928 0.259 163.959091 0.625 165.975006 0.288 172.954895 0.321 187.035934 0.216 187.050461 24.715 187.087173 0.281 191.953598 0.38 205.015503 0.447 205.02475 0.32 205.06102 67.103996 205.097153 0.44 205.105957 0.548 209.965195 0.666 215.081909 7.38 233.021942 0.219 233.037399 0.631 233.04863 0.601 233.0923 100.0 233.136459 0.467 233.147308 0.717 233.163162 0.311 END IONS BEGIN IONS TITLE=CCMSLIB00010149663 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=MCE-DRUG NAME=nalidixic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 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=3 SPECTRUMID=CCMSLIB00010149663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149663 SCANS=19939 45.987278 0.6 46.995144 1.283 51.940014 0.767 53.0387 1.122 59.930401 0.993 61.010754 2.623 62.018585 3.976 76.927887 0.868 76.932922 0.462 79.021233 0.645 80.049644 0.883 92.049698 0.515 95.049347 1.275 96.044273 0.461 104.041214 0.459 104.049614 29.365999 105.04493 0.831 110.060226 1.039 121.07637 0.504 122.060608 0.701 124.936523 0.717 131.060562 48.946999 139.92363 1.026 143.060654 5.547 149.071198 1.423 159.006668 0.763 159.025177 0.509 159.031509 0.687 159.055527 97.434998 159.087357 0.662 187.035934 0.52 187.050659 38.424 205.061279 100.0 205.106201 0.621 233.092667 3.63 END IONS BEGIN IONS TITLE=CCMSLIB00010149664 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=MCE-DRUG NAME=nalidixic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 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=3 SPECTRUMID=CCMSLIB00010149664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149664 SCANS=19940 58.274303 0.257 62.018036 1.168 63.025864 0.578 79.021011 0.207 154.946472 1.724 162.950928 0.259 163.958923 0.625 165.975006 0.288 172.954895 0.321 187.050446 0.899 191.953598 0.38 205.061005 2.292 209.965195 0.666 215.081909 7.38 233.021942 0.219 233.037399 0.631 233.04863 0.601 233.092331 100.0 233.136459 0.467 233.147308 0.717 233.163162 0.311 END IONS BEGIN IONS TITLE=CCMSLIB00010149665 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=MCE-DRUG NAME=nalidixic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 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=3 SPECTRUMID=CCMSLIB00010149665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149665 SCANS=19941 46.995029 0.372 61.010685 1.715 62.018478 2.742 63.026348 0.414 76.927849 0.478 79.021179 0.576 104.049538 1.112 124.936348 0.793 131.060379 3.452 139.923218 0.355 143.060257 0.85 154.947037 0.704 159.006256 0.456 159.055283 18.221001 163.95929 0.818 187.050323 36.831001 187.087173 0.419 205.015503 0.666 205.02475 0.478 205.060867 100.0 205.097153 0.655 205.105835 0.817 215.08194 3.045 233.092163 33.112 END IONS BEGIN IONS TITLE=CCMSLIB00010149666 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149666 SCANS=19942 44.97945 0.683 56.049374 2.646 70.064934 2.993 79.054268 1.912 80.049492 1.333 90.046516 0.664 91.041679 1.425 91.05426 1.017 99.091438 8.759 104.049461 1.059 106.065109 1.587 108.002861 1.278 109.010727 0.685 110.018532 0.794 116.049477 0.893 117.057381 3.444 118.065102 0.949 119.990364 1.46 121.050911 3.077 123.02639 0.913 127.086456 1.91 130.065201 0.845 133.076218 0.899 134.005936 1.214 135.013763 2.578 136.021606 1.14 148.021622 2.324 149.029526 3.91 149.107758 0.592 149.701492 0.698 149.706665 1.296 149.710648 0.616 149.715576 4.188 149.717636 3.481 149.71994 2.244 149.726395 1.373 149.732452 0.729 150.037369 2.181 151.032578 0.68 160.021683 1.004 161.016953 0.889 162.037247 2.488 163.032791 0.776 171.112778 5.802 173.517471 1.929 173.52243 2.381 173.525574 2.59 173.530365 1.667 175.032822 1.485 177.048462 0.72 177.102478 1.547 185.016998 1.296 187.032715 1.556 188.040482 0.802 189.048279 2.284 190.055969 1.26 195.06665 0.8 199.032639 1.332 199.097855 0.849 200.028 1.134 201.048325 1.916 202.04364 1.221 203.064011 0.645 209.082642 1.15 212.028183 0.774 213.035889 0.684 213.048309 1.892 214.043549 1.601 215.051285 0.749 215.063904 1.105 216.059448 1.889 221.074646 2.896 224.028015 0.646 226.043625 1.703 226.109268 1.144 227.038971 2.711 228.046524 2.18 228.059448 2.43 229.054642 2.315 229.067093 1.074 230.075012 1.687 236.093491 0.984 237.101471 0.783 239.039001 0.646 239.051559 0.679 240.046555 0.747 240.059219 6.029 241.054565 1.948 241.067169 2.292 242.050156 4.325 243.070465 2.565 250.109207 0.724 253.054352 0.793 254.049576 2.303 255.05748 3.863 255.070007 2.443 256.065735 3.105 256.077881 2.298 257.074249 2.539 257.085754 2.276 265.054901 0.736 266.049774 0.634 267.058228 0.827 267.070343 2.219 268.06546 3.278 269.073242 7.801 270.081268 11.686 271.077576 4.152 280.065613 0.773 282.081238 11.835 283.076508 2.776 283.088928 16.354 284.085724 16.283001 284.097015 2.701 285.094025 7.563 295.076355 1.679 296.060822 1.211 296.085114 7.179 297.092224 16.056999 297.146423 5.676 298.07605 24.552 298.099731 2.209 299.107544 0.67 311.108398 3.393 329.118774 54.328999 341.117981 100.0 342.125946 11.236 499.224152 33.105 END IONS BEGIN IONS TITLE=CCMSLIB00010149667 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149667 SCANS=19943 56.049374 3.229 70.064934 3.653 99.091438 10.691 127.086456 2.331 150.037445 1.582 171.112778 7.081 173.517471 2.354 173.526123 3.161 173.530365 2.034 221.074646 3.534 242.050323 5.279 243.070663 2.0 254.048782 1.639 256.066162 3.79 257.074249 3.099 269.072388 3.096 270.081238 14.264 271.077576 5.067 282.081482 2.711 283.088806 19.961 284.085968 19.875 285.094147 9.231 296.085266 8.762 297.092407 12.542 297.146881 3.752 298.07608 16.860001 311.108398 4.142 329.118774 66.313004 341.118256 100.0 342.126312 13.714 499.224152 40.407001 END IONS BEGIN IONS TITLE=CCMSLIB00010149668 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149668 SCANS=19944 56.049374 4.87 70.064934 5.509 99.091476 16.122999 127.086655 3.515 150.037445 2.385 171.112991 10.259 173.518204 3.55 221.074646 5.33 242.050323 7.96 243.070663 3.016 254.048782 2.471 256.066162 5.716 257.074249 4.673 269.072388 4.669 270.08139 21.51 271.078217 7.641 282.081085 3.863 283.088562 13.606 284.086151 29.971001 285.094147 13.92 296.085358 13.213 297.092804 18.914 297.147736 4.626 298.076202 12.998 311.108398 6.245 329.118988 100.0 341.118774 55.665001 342.126617 20.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010149669 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149669 SCANS=19945 173.516769 5.441 173.526123 7.823 341.118286 59.055 499.224243 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149670 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149670 SCANS=19946 99.091324 3.756 127.086235 2.028 171.112564 7.081 173.51738 1.688 173.530365 2.034 270.080963 7.835 271.076447 2.981 282.081879 2.711 283.088928 19.961 284.08548 8.216 296.085083 4.934 297.091705 7.089 297.14621 3.752 298.076019 16.860001 329.118256 27.066999 341.118073 100.0 342.125824 9.15 499.222473 1.88 END IONS BEGIN IONS TITLE=CCMSLIB00010149671 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149671 SCANS=19947 56.049374 4.87 70.064934 5.509 99.091476 16.122999 127.086655 3.515 150.037445 2.385 171.112991 10.259 173.518723 3.55 221.074646 5.33 242.050323 7.96 243.070663 3.016 254.048782 2.471 256.066162 5.716 257.074249 4.673 269.072388 4.669 270.08139 21.51 271.078217 7.641 282.081085 3.863 283.088562 13.606 284.086151 29.971001 285.094147 13.92 296.085358 13.213 297.092804 18.914 297.147736 4.626 298.076202 12.998 311.108398 6.245 329.118988 100.0 341.118774 55.665001 342.126617 20.681999 END IONS BEGIN IONS TITLE=CCMSLIB00010149672 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149672 SCANS=19948 173.526123 7.823 341.118286 59.055 499.224243 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149673 PEPMASS=499.223 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=MCE-DRUG NAME=Apitolisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 INCHIAUX=YOVVNQKCSKSHKT-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149673 SCANS=19949 99.091324 3.756 127.086235 2.028 171.112564 7.081 173.51738 1.688 270.080963 7.835 271.076447 2.981 282.081879 2.711 283.088928 19.961 284.08548 8.216 296.085083 4.934 297.091705 7.089 297.14621 3.752 298.076019 16.860001 329.118256 27.066999 341.118042 100.0 342.125824 9.15 499.222473 1.88 END IONS BEGIN IONS TITLE=CCMSLIB00010149674 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149674 SCANS=19950 42.03381 0.188 44.049374 0.444 51.022923 0.024 55.783909 0.196 55.78743 0.289 56.012928 0.53 58.064903 0.564 63.022854 0.017 65.03846 0.13 66.046288 0.073 72.000053 0.048 72.03878 0.656 72.044006 97.342003 72.046532 0.08 72.048721 2.608 72.051064 2.201 72.053375 1.046 72.056076 0.359 72.058846 0.273 72.061531 0.126 72.064156 0.081 72.067169 0.061 72.080383 0.032 72.08532 0.057 77.038467 0.021 78.046257 0.077 79.020821 0.11 79.054085 0.053 80.049332 0.027 91.054039 0.132 92.02549 0.087 92.049324 0.083 92.061729 0.049 94.041168 0.046 95.049004 0.163 104.049423 0.018 105.044571 0.029 106.064957 0.157 107.048927 0.017 107.072784 0.177 108.05677 0.064 108.080612 0.291 109.089027 0.032 111.043884 0.026 118.064873 0.053 119.072754 0.063 120.044235 0.031 120.08062 0.208 121.052078 0.033 121.088577 0.066 122.059761 0.014 122.072517 0.131 122.096306 0.539 123.104179 0.048 125.059631 0.031 134.059891 0.096 134.096298 0.402 135.067734 0.327 135.104141 1.173 136.075562 0.62 137.083435 0.824 137.954269 0.094 149.1073 0.065 149.715866 0.056 149.718063 0.02 150.091248 2.57 150.094803 0.014 150.102219 0.038 151.099121 4.586 151.10997 0.073 152.106918 0.738 155.96463 0.049 163.062714 0.067 163.122894 0.085 164.070663 0.232 164.130814 0.258 166.122742 0.135 173.52034 0.035 173.522675 0.023 173.525696 0.021 178.085266 0.036 178.087402 0.03 181.94426 0.039 207.113022 0.347 208.074326 0.04 208.120773 8.927 208.132339 0.026 208.157669 0.061 208.166855 0.078 223.048019 0.043 223.062927 0.089 223.092209 0.618 223.103912 0.405 223.144119 100.0 223.184814 0.674 223.195465 0.731 223.210602 0.281 223.225021 0.14 223.239243 0.076 223.254654 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149675 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149675 SCANS=19951 42.033798 0.188 44.049351 0.444 55.783909 0.196 55.78743 0.289 56.012917 0.53 58.064896 0.564 72.000053 0.048 72.038765 0.656 72.043999 97.342003 72.048721 2.608 72.051064 2.201 72.053375 1.046 72.056076 0.359 72.058846 0.273 72.061531 0.126 72.064156 0.081 72.067169 0.061 72.080383 0.032 72.08532 0.057 79.020821 0.11 91.053871 0.049 92.06163 0.049 107.07267 0.05 108.056702 0.041 108.080597 0.291 109.089027 0.032 118.064545 0.035 119.072754 0.063 120.08062 0.208 121.088593 0.066 122.072548 0.131 122.096306 0.539 123.104179 0.048 134.096313 0.402 135.067825 0.083 135.104156 1.173 136.075592 0.62 137.083466 0.824 137.954269 0.094 149.10733 0.065 150.091278 2.57 150.102219 0.038 151.099152 4.586 151.10997 0.073 152.106918 0.738 155.96463 0.049 163.062714 0.067 163.122894 0.085 164.070679 0.232 164.130859 0.258 166.122742 0.135 173.52034 0.035 178.085266 0.036 178.087402 0.03 181.94426 0.039 207.113159 0.347 208.074326 0.04 208.120865 8.927 208.157669 0.061 208.166855 0.078 223.048019 0.043 223.062927 0.089 223.092209 0.618 223.103912 0.405 223.144119 100.0 223.184814 0.674 223.195465 0.731 223.210602 0.281 223.225021 0.14 223.239243 0.076 223.254654 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149676 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149676 SCANS=19952 42.033798 0.193 44.049351 0.456 56.012917 0.544 58.064896 0.579 72.000053 0.049 72.038765 0.674 72.043991 100.0 72.048721 2.68 72.051064 2.261 72.053375 1.075 72.056076 0.368 72.058846 0.28 72.061531 0.13 72.064156 0.084 72.067169 0.063 72.080383 0.033 72.08532 0.058 79.020882 0.113 91.053871 0.051 92.06163 0.051 107.07267 0.051 108.056702 0.042 108.080597 0.299 109.089027 0.032 118.064545 0.036 119.072754 0.065 120.08062 0.214 121.088593 0.068 122.072548 0.135 122.096306 0.554 123.104179 0.05 134.096344 0.413 135.067825 0.085 135.104141 1.205 136.075592 0.637 137.083466 0.846 149.10733 0.067 150.091278 2.64 150.102219 0.039 151.099075 4.712 151.10997 0.075 152.106918 0.758 163.062714 0.069 163.122894 0.087 164.070679 0.238 164.130814 0.265 166.122879 0.139 178.087402 0.031 207.113251 0.357 208.074326 0.042 208.121063 5.508 208.166855 0.043 223.144669 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010149677 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149677 SCANS=19953 55.783909 0.196 55.78743 0.289 72.04454 0.959 134.096161 0.078 135.104553 0.066 137.954315 0.094 151.100845 0.25 155.96463 0.049 166.122375 0.05 173.52034 0.035 178.085266 0.036 181.94426 0.039 207.113205 0.13 208.120819 8.927 208.157669 0.061 208.166855 0.078 223.048019 0.043 223.062927 0.089 223.092209 0.618 223.103912 0.405 223.144119 100.0 223.184814 0.674 223.195465 0.731 223.210602 0.281 223.225021 0.14 223.239243 0.076 223.254654 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149678 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149678 SCANS=19954 72.044014 100.0 72.04863 2.54 72.05101 1.559 79.020737 2.15 135.10405 2.947 137.954132 1.17 151.098923 6.984 152.107086 1.107 164.131195 1.112 166.122757 0.926 207.112366 1.401 208.12059 71.210999 223.14418 18.466 END IONS BEGIN IONS TITLE=CCMSLIB00010149679 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149679 SCANS=19955 42.033802 0.184 44.049351 0.458 56.012917 0.546 58.064899 0.529 72.000053 0.05 72.038773 0.676 72.043983 100.0 72.048737 2.476 72.051056 2.16 72.05336 1.079 72.056091 0.32 72.058777 0.281 72.061508 0.13 72.064232 0.084 72.08532 0.059 79.02095 0.073 91.053871 0.051 92.061508 0.051 107.072586 0.04 108.056686 0.042 108.080597 0.3 118.064545 0.036 119.072632 0.063 120.080612 0.215 121.088501 0.068 122.072502 0.135 122.096321 0.514 123.104218 0.05 134.096344 0.414 135.067703 0.085 135.104141 1.209 136.075623 0.623 137.08345 0.85 149.1073 0.067 150.091263 2.65 150.102539 0.039 151.099075 4.73 151.109863 0.076 152.106918 0.761 163.062408 0.069 163.122711 0.088 164.070724 0.239 164.130798 0.266 166.122879 0.128 207.113235 0.29 208.121048 5.455 223.144653 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010149680 PEPMASS=223.144 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=MCE-DRUG NAME=NEOSTIGMINE [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 INCHI=InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 INCHIAUX=ALWKGYPQUAPLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149680 SCANS=19956 55.783909 0.196 55.78743 0.289 72.04454 0.959 134.096161 0.078 135.104553 0.066 137.954605 0.069 151.100845 0.25 155.964279 0.031 166.122375 0.05 173.52034 0.035 178.085266 0.036 207.113205 0.13 208.120834 8.927 208.157669 0.061 208.166855 0.078 223.048019 0.043 223.062927 0.089 223.092224 0.618 223.103912 0.405 223.144119 100.0 223.184814 0.674 223.195511 0.731 223.210602 0.281 223.225021 0.14 223.239243 0.076 223.254654 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149681 PEPMASS=248.151 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=MCE-DRUG NAME=nu2058 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCC2CCCCC2)n1 INCHI=InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) INCHIAUX=MWGXGTJJAOZBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149681 SCANS=19957 40.018208 1.068 41.038597 0.118 42.033863 0.078 43.029095 3.849 53.013439 0.282 53.038441 0.273 53.997383 0.073 55.029022 9.823 55.054039 12.802 55.058784 0.323 65.013329 0.681 67.028984 0.074 68.012978 1.477 68.024193 0.567 69.069572 0.731 70.039871 0.204 80.024185 10.627 80.026398 0.196 81.008217 0.441 82.039856 4.275 83.023865 0.237 93.008255 0.725 97.101143 1.786 98.034805 0.202 107.03511 4.061 109.050735 0.495 110.034767 7.72 110.036812 0.072 128.045334 1.461 134.046021 0.329 135.005676 0.216 135.020523 0.066 135.024017 0.263 135.030045 37.819 135.032455 0.137 135.035507 0.277 135.038971 0.64 135.04863 0.243 135.054382 0.238 136.014114 1.839 149.71492 0.139 149.717636 0.128 152.019547 0.156 152.027863 0.663 152.033554 0.566 152.036865 0.068 152.04715 0.266 152.049301 0.64 152.05658 100.0 152.063828 0.695 152.065857 0.196 152.068024 0.157 152.07196 0.073 152.07933 0.307 152.085785 0.59 152.093933 0.233 153.030121 0.107 153.033249 0.287 153.040604 36.966999 153.047897 0.26 153.050018 0.126 153.052307 0.076 154.024612 0.737 155.044754 0.081 173.52034 0.117 248.090256 0.223 248.150711 42.709999 248.211746 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010149682 PEPMASS=248.151 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=MCE-DRUG NAME=nu2058 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCC2CCCCC2)n1 INCHI=InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) INCHIAUX=MWGXGTJJAOZBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149682 SCANS=19958 41.038597 0.137 43.029011 0.176 53.038441 0.315 55.028851 0.261 55.054031 14.771 55.058784 0.373 69.069572 0.844 80.024071 0.446 82.03968 0.29 97.101143 2.061 107.034988 0.582 109.050705 0.571 110.034729 3.749 128.045303 0.851 134.045929 0.36 135.005676 0.249 135.030075 40.159 135.039276 0.738 135.04863 0.28 135.054382 0.274 136.01413 0.876 152.019547 0.18 152.027863 0.765 152.033554 0.653 152.056641 100.0 152.07933 0.354 152.085785 0.681 152.093933 0.269 153.040695 23.941999 173.52034 0.135 248.090256 0.257 248.150711 49.277 248.211746 0.293 END IONS BEGIN IONS TITLE=CCMSLIB00010149683 PEPMASS=248.151 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=MCE-DRUG NAME=nu2058 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCC2CCCCC2)n1 INCHI=InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) INCHIAUX=MWGXGTJJAOZBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149683 SCANS=19959 41.038597 0.34 43.029011 0.438 53.038441 0.785 55.028851 0.649 55.054016 36.780998 55.057251 0.92 55.058784 0.929 69.069572 2.101 80.024071 1.111 82.03968 0.723 97.100883 1.675 107.034988 1.449 109.050705 1.423 110.034729 9.335 128.045303 2.12 134.045929 0.896 135.005676 0.621 135.03006 100.0 135.039276 1.837 135.04863 0.698 135.054382 0.683 136.01413 2.181 152.027939 0.633 152.033493 0.437 152.056656 94.728996 152.078842 0.378 152.085724 0.727 153.040695 59.618999 END IONS BEGIN IONS TITLE=CCMSLIB00010149684 PEPMASS=248.151 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=MCE-DRUG NAME=nu2058 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCC2CCCCC2)n1 INCHI=InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) INCHIAUX=MWGXGTJJAOZBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149684 SCANS=19960 55.054409 0.204 97.101227 1.154 135.030579 0.304 152.019516 0.202 152.027817 0.646 152.03363 0.648 152.056641 100.0 152.079758 0.398 152.08577 0.736 152.093948 0.249 248.090256 0.289 248.150726 55.405998 248.211746 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010149685 PEPMASS=248.151 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=MCE-DRUG NAME=nu2058 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCC2CCCCC2)n1 INCHI=InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) INCHIAUX=MWGXGTJJAOZBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149685 SCANS=19961 55.054276 0.645 97.101189 2.061 135.030579 0.394 152.019577 0.175 152.027863 0.765 152.033493 0.653 152.056625 100.0 152.079117 0.338 152.085831 0.681 152.093933 0.269 153.040649 0.161 173.52034 0.135 248.150681 16.391001 END IONS BEGIN IONS TITLE=CCMSLIB00010149686 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149686 SCANS=19962 41.025974 0.067 41.038589 0.077 42.033733 2.039 42.036781 0.065 44.049492 0.124 45.033493 0.195 51.022903 0.095 53.038532 0.046 55.054012 2.035 55.05872 0.058 56.049206 0.963 57.069611 0.203 63.022827 0.096 65.038467 0.556 67.054031 0.449 69.069672 0.04 70.064919 0.209 72.080544 0.102 77.038437 0.077 78.046188 0.023 79.053947 0.258 81.069618 0.586 82.064812 0.108 83.072701 0.032 83.085388 0.042 84.073845 0.563 84.08033 100.0 84.08284 0.085 84.086342 1.775 84.089371 2.05 84.092102 0.985 84.095589 0.427 84.098999 0.256 84.102249 0.103 84.105911 0.105 84.112518 0.054 88.075485 0.412 89.038429 0.136 91.054016 3.149 91.057365 0.034 93.069656 0.151 95.048973 0.083 95.085342 1.121 97.101044 0.034 98.096245 0.039 102.046227 0.042 102.091148 0.033 103.054039 0.041 105.069649 0.479 106.086082 0.451 107.048523 0.082 115.05407 0.581 117.069695 1.418 119.085312 0.083 121.10099 0.146 128.061768 0.079 129.06955 0.288 131.085403 0.129 143.085358 0.138 149.699051 0.03 149.703339 0.042 149.707779 0.07 149.713608 0.097 149.716293 0.123 149.72139 0.083 149.725784 0.067 149.730301 0.038 149.734299 0.026 157.100891 0.057 171.116898 0.024 173.524292 0.055 173.526123 0.032 173.528412 0.059 199.148071 0.07 270.204193 0.043 270.20813 0.022 270.221527 6.281 270.238434 0.035 270.278961 0.185 288.157104 0.148 288.232483 23.434 288.290588 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010149687 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149687 SCANS=19963 41.025974 0.067 41.03857 0.077 42.033726 2.039 42.036781 0.065 55.053967 2.035 55.05872 0.058 56.049206 0.963 57.069611 0.203 67.053848 0.322 70.064766 0.175 72.080475 0.09 79.053802 0.171 81.069443 0.319 82.064812 0.108 84.073845 0.563 84.080322 100.0 84.086342 1.775 84.089371 2.05 84.092102 0.985 84.095589 0.427 84.098999 0.256 84.102249 0.103 84.105911 0.105 84.112518 0.054 88.075325 0.121 91.053848 0.985 93.06942 0.087 95.085167 0.583 105.069405 0.209 106.085945 0.198 107.048523 0.082 117.069618 0.522 121.101059 0.096 129.069397 0.14 131.085526 0.091 143.085342 0.067 173.528412 0.059 199.148087 0.07 270.221863 1.657 288.157104 0.148 288.232483 23.434 288.290588 0.849 END IONS BEGIN IONS TITLE=CCMSLIB00010149688 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149688 SCANS=19964 41.025974 0.072 41.03857 0.083 42.033688 2.191 42.036781 0.07 55.053959 2.187 55.05872 0.062 56.049191 1.035 57.069611 0.219 67.053848 0.346 70.064766 0.188 72.08046 0.061 79.053802 0.183 81.069443 0.343 82.064812 0.116 84.073837 0.605 84.080292 100.0 84.086433 1.907 84.089355 2.203 84.092102 0.986 84.095497 0.459 84.09893 0.233 84.102226 0.102 84.105919 0.108 88.075279 0.13 91.053825 1.059 93.06942 0.094 95.085144 0.627 105.069366 0.225 107.048523 0.089 117.069511 0.561 129.069397 0.15 131.085526 0.098 143.085144 0.061 END IONS BEGIN IONS TITLE=CCMSLIB00010149689 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149689 SCANS=19965 42.033905 0.269 55.05405 0.217 56.049347 0.091 72.08049 0.09 81.069458 0.079 84.073853 0.486 84.08036 100.0 84.086189 1.723 84.089417 1.778 84.092102 0.985 84.095703 0.405 84.099083 0.256 84.10228 0.103 84.105911 0.105 84.112518 0.054 88.075386 0.092 91.054047 0.094 95.08522 0.219 105.069511 0.07 106.085945 0.198 117.069839 0.243 121.101059 0.096 143.08551 0.067 173.528748 0.042 199.148087 0.07 270.221954 1.551 288.232605 4.079 288.290466 0.578 END IONS BEGIN IONS TITLE=CCMSLIB00010149690 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149690 SCANS=19966 42.033978 0.187 84.080292 100.0 84.086395 2.258 84.08934 2.132 84.092094 1.081 84.095551 0.443 84.098961 0.193 84.102234 0.119 84.105904 0.093 173.528168 0.093 270.221771 2.605 288.157104 0.232 288.232452 36.831001 288.29068 1.334 END IONS BEGIN IONS TITLE=CCMSLIB00010149691 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149691 SCANS=19967 41.025974 0.072 41.03857 0.083 42.033688 2.191 42.036781 0.07 55.053959 2.187 55.05872 0.062 56.049191 1.035 57.069611 0.219 67.053848 0.346 70.064766 0.188 72.08046 0.061 79.053802 0.183 81.069443 0.343 82.064812 0.116 84.073837 0.605 84.080292 100.0 84.086433 1.907 84.089355 2.203 84.092102 0.986 84.095497 0.459 84.09893 0.233 84.102226 0.102 84.105919 0.108 88.075279 0.13 91.053825 1.059 93.06942 0.094 95.085144 0.627 105.069366 0.225 107.048523 0.089 117.069511 0.561 129.069397 0.15 131.085526 0.098 143.085144 0.061 END IONS BEGIN IONS TITLE=CCMSLIB00010149692 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149692 SCANS=19968 42.033905 0.269 55.05405 0.217 56.049347 0.091 72.08049 0.09 81.069458 0.079 84.073853 0.486 84.08036 100.0 84.086189 1.723 84.089424 1.778 84.092102 0.985 84.095703 0.405 84.099083 0.256 84.10228 0.103 84.105911 0.105 84.112518 0.054 88.075386 0.092 91.054047 0.094 95.08522 0.219 105.069511 0.07 106.085945 0.198 117.069839 0.243 121.101059 0.096 143.08551 0.067 199.148087 0.07 270.221954 1.551 288.232605 4.079 288.290466 0.578 END IONS BEGIN IONS TITLE=CCMSLIB00010149693 PEPMASS=288.232 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=MCE-DRUG NAME=procyclidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149693 SCANS=19969 42.033978 0.187 84.080292 100.0 84.086395 2.258 84.08934 2.132 84.092094 1.081 84.095551 0.443 84.098961 0.193 84.102234 0.119 84.105904 0.093 270.221802 2.605 288.157104 0.232 288.232452 36.831001 288.290833 1.334 END IONS BEGIN IONS TITLE=CCMSLIB00010149694 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=MCE-DRUG NAME=Rimeporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149694 SCANS=19970 41.038631 0.331 43.017849 1.75 44.97937 0.596 51.022896 1.245 52.030712 0.613 53.002136 1.598 53.038506 0.419 55.017784 2.566 61.03944 8.776 62.989773 4.755 65.038475 3.082 66.046272 15.564 67.054085 4.041 77.038429 0.813 78.046272 6.46 78.984627 1.233 79.054077 1.401 82.041206 0.306 90.046265 0.955 91.054062 2.3 92.061974 0.427 93.033363 0.755 94.041122 5.485 95.048981 13.007 97.010551 0.657 103.054092 2.446 104.061821 6.423 105.033318 1.53 105.044617 0.331 106.041176 6.58 107.048965 2.568 109.010429 5.862 111.026154 0.553 118.064972 0.353 120.056908 0.992 121.010529 0.584 121.028236 1.667 122.035995 4.89 123.043839 30.739 132.056915 1.431 134.036072 7.683 135.044037 0.672 136.075714 0.354 137.005356 3.226 139.020966 0.38 140.029053 0.396 149.005371 7.005 149.023209 0.503 149.714157 1.509 149.716202 1.636 150.013168 0.703 150.031113 1.148 151.020905 0.419 153.000244 0.729 165.000336 0.34 167.016052 0.536 171.047302 0.936 173.521881 0.556 173.524063 0.992 185.026627 3.771 195.01091 1.476 197.026627 0.717 212.037567 0.675 213.009613 0.336 213.021561 76.112 214.052994 1.173 247.009491 1.214 274.020325 0.472 274.986603 0.37 275.004181 100.0 292.030548 9.829 334.052032 73.120003 END IONS BEGIN IONS TITLE=CCMSLIB00010149695 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=MCE-DRUG NAME=Rimeporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149695 SCANS=19971 61.03944 8.776 62.98954 1.735 66.046089 3.577 67.053902 0.83 78.984558 0.723 91.053795 0.795 94.040916 4.674 95.048752 4.566 104.0616 2.875 107.048889 1.269 109.010239 5.742 120.057045 0.805 121.028076 1.018 122.035858 4.89 123.043701 30.184 132.057022 1.431 134.036011 7.683 135.044159 0.672 137.005295 3.226 149.005264 7.005 150.013107 0.703 150.03125 1.148 173.525238 0.893 185.026657 3.771 195.01088 1.476 197.026627 0.717 213.021637 76.112 247.009842 1.214 275.00415 100.0 292.030609 9.829 334.052032 73.120003 END IONS BEGIN IONS TITLE=CCMSLIB00010149696 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=MCE-DRUG NAME=Rimeporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149696 SCANS=19972 61.039257 2.372 62.98954 2.28 66.046089 4.7 67.053902 1.09 78.984558 0.949 91.053795 1.044 94.040916 6.141 95.048752 5.999 104.0616 3.778 107.048889 1.667 109.010239 7.544 120.057045 1.058 121.028076 1.338 122.035858 6.425 123.043701 39.658001 132.057022 1.881 134.036011 10.094 135.044159 0.883 137.005295 4.239 149.005264 9.203 150.013107 0.924 150.03125 1.509 185.026657 4.954 195.01088 1.939 197.026627 0.942 213.021652 100.0 247.009842 1.594 275.004639 5.319 END IONS BEGIN IONS TITLE=CCMSLIB00010149697 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=MCE-DRUG NAME=Rimeporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149697 SCANS=19973 61.039551 8.776 213.021637 12.359 275.00415 100.0 292.03064 9.829 334.052094 17.482 END IONS BEGIN IONS TITLE=CCMSLIB00010149698 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=MCE-DRUG NAME=Rimeporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149698 SCANS=19974 61.039345 8.763 173.525238 1.221 213.020721 1.395 275.00415 49.480999 292.030548 8.426 334.052002 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149699 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149699 SCANS=19975 40.470219 0.319 41.038612 0.784 42.033745 1.712 42.471458 0.292 43.041622 0.247 46.064945 0.522 50.015099 0.176 51.022919 1.599 56.049267 0.4 58.061264 1.3 58.064831 100.0 58.068581 4.634 58.072124 0.952 58.075584 0.221 62.014999 0.178 63.022835 1.508 65.038475 24.929001 65.040817 0.102 66.046318 0.196 67.054169 0.09 79.054054 0.067 81.069786 0.152 89.038498 0.076 91.054092 37.838001 91.056816 0.568 91.059372 0.087 94.041176 0.584 107.048981 0.107 109.064667 7.522 119.048973 26.354 119.051239 0.197 119.054085 0.224 119.060028 4.508 119.069099 0.216 149.713745 0.168 149.715637 0.511 173.523163 0.242 173.524582 0.22 173.52858 0.185 267.125153 0.089 282.148804 0.135 319.169128 0.233 364.226898 10.353 382.237793 10.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149700 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149700 SCANS=19976 40.470219 0.319 42.033733 1.712 42.471458 0.292 43.041622 0.247 46.06493 0.522 56.049267 0.4 58.061264 1.3 58.064796 100.0 58.068581 4.634 58.072124 0.952 58.075584 0.221 65.038292 0.234 91.053909 2.046 109.064507 1.59 119.048828 24.622 119.05899 1.274 119.069099 0.216 173.522385 0.242 173.524673 0.207 173.52858 0.185 319.169128 0.233 364.226929 10.353 382.237793 10.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149701 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149701 SCANS=19977 42.033741 2.048 43.041576 0.296 46.064976 0.625 56.049259 0.479 58.064857 100.0 58.069954 2.323 58.073643 0.535 65.038292 0.28 91.053909 2.447 109.064507 1.902 119.048843 29.452999 119.059258 1.524 119.069099 0.258 173.522385 0.29 END IONS BEGIN IONS TITLE=CCMSLIB00010149702 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149702 SCANS=19978 42.033783 0.612 43.041695 0.165 46.065022 0.482 56.049278 0.224 58.064896 100.0 58.068428 2.218 58.071674 0.952 58.075584 0.221 119.048904 13.924 119.05735 0.206 173.524673 0.207 364.227661 2.989 382.238129 0.565 END IONS BEGIN IONS TITLE=CCMSLIB00010149703 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149703 SCANS=19979 40.470219 0.597 42.033504 0.324 42.471458 0.547 46.06464 0.444 58.061264 2.436 58.064522 100.0 58.068081 8.68 58.071667 1.016 119.048355 6.446 173.52858 0.346 319.169128 0.436 364.226715 19.392 382.237762 18.881001 END IONS BEGIN IONS TITLE=CCMSLIB00010149704 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149704 SCANS=19980 42.033741 2.048 43.041576 0.296 46.064976 0.625 56.049259 0.479 58.064861 100.0 58.068459 1.906 58.07008 2.323 58.071648 1.018 58.073643 0.535 65.038292 0.28 91.053909 2.447 109.064507 1.902 119.048851 29.452999 119.059258 1.524 119.069099 0.258 173.521622 0.242 END IONS BEGIN IONS TITLE=CCMSLIB00010149705 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149705 SCANS=19981 42.033783 0.612 43.041695 0.165 46.065022 0.482 56.049278 0.224 58.064899 100.0 58.068424 2.218 58.070103 2.205 58.071674 0.952 58.07365 0.47 58.075584 0.221 119.048912 13.924 119.05735 0.206 364.227692 2.989 382.238129 0.565 END IONS BEGIN IONS TITLE=CCMSLIB00010149706 PEPMASS=382.238 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=MCE-DRUG NAME=Ansofaxine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149706 SCANS=19982 40.470219 0.597 42.033504 0.324 42.471458 0.547 46.06464 0.444 58.061264 2.436 58.064476 100.0 58.068066 8.68 58.069714 3.324 58.071667 1.016 58.073597 0.501 119.048302 6.446 173.52858 0.346 319.169128 0.436 364.226685 19.392 382.237732 18.881001 END IONS BEGIN IONS TITLE=CCMSLIB00010149707 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149707 SCANS=19983 41.038658 0.712 42.033878 0.081 43.054268 0.088 44.013073 6.64 44.015339 0.168 46.994881 0.11 48.032982 0.081 48.03566 0.117 50.015179 0.29 51.022991 2.346 53.002254 0.052 53.038639 0.062 54.010082 0.089 55.01786 0.133 55.054207 0.254 61.010471 0.463 62.015148 0.343 62.018276 0.143 63.022953 2.5 63.997589 0.16 64.030792 0.046 65.033127 0.037 65.036369 0.147 65.038574 45.391998 65.040741 0.255 65.044617 0.048 66.046394 0.619 67.054199 0.213 69.069817 0.319 72.044228 5.824 72.048676 0.134 72.05143 0.129 72.080551 0.587 72.937019 0.134 77.038658 0.044 79.021004 0.541 79.054199 0.341 81.06987 0.5 89.038643 0.15 90.046532 0.038 90.94751 0.096 91.046631 0.202 91.049835 0.085 91.054192 58.080002 91.056999 1.093 91.060287 0.847 91.064209 0.717 91.067238 0.474 91.071281 0.206 91.075073 0.119 93.069756 0.194 94.041306 1.676 95.049126 0.265 96.08062 0.167 97.064766 0.054 100.075508 6.196 100.082779 0.111 100.086838 0.084 107.049141 0.301 109.060448 0.111 109.064789 29.716999 109.069298 0.224 109.072365 0.485 109.078377 0.37 109.082108 0.249 109.087082 0.115 111.044037 0.136 114.091293 4.271 114.093864 0.043 114.095985 0.037 118.065117 1.202 119.028778 0.43 119.044189 0.191 119.049049 100.0 119.054291 0.315 119.059685 4.666 119.064117 0.848 119.068954 0.896 119.075035 0.347 119.080254 0.206 119.086006 0.095 150.951248 0.221 168.925156 0.071 168.962402 0.096 192.097183 0.362 192.106003 0.215 192.138641 53.221001 192.171509 0.323 192.179688 0.379 192.192352 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010149708 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149708 SCANS=19984 41.038586 0.169 42.033855 0.081 44.01305 6.64 44.015339 0.168 46.994881 0.11 48.032982 0.081 48.03566 0.117 55.01778 0.133 55.05407 0.076 61.010471 0.463 62.018276 0.143 63.023113 0.077 63.997589 0.16 65.038475 4.716 67.054138 0.213 69.069725 0.136 72.044189 5.824 72.048676 0.134 72.05143 0.129 72.080551 0.587 72.936981 0.134 79.021004 0.541 79.054123 0.106 90.94751 0.096 91.046776 0.202 91.0541 52.978001 91.060356 0.847 91.064293 0.717 91.067238 0.474 91.071281 0.206 91.075073 0.119 93.069756 0.194 95.049103 0.265 96.080399 0.09 100.075508 6.196 100.082779 0.111 100.086838 0.084 109.064751 29.716999 109.072426 0.485 109.078377 0.37 109.082108 0.249 109.087082 0.115 114.091187 2.131 118.065109 1.202 119.028778 0.43 119.048988 100.0 119.059235 4.666 119.064117 0.848 119.068954 0.896 119.075035 0.347 119.080254 0.206 119.086006 0.095 150.951248 0.221 168.925156 0.071 168.962402 0.096 192.097183 0.362 192.106003 0.215 192.138641 53.221001 192.171509 0.323 192.179688 0.379 192.192352 0.16 END IONS BEGIN IONS TITLE=CCMSLIB00010149709 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149709 SCANS=19985 41.038586 0.319 42.033855 0.152 44.013069 12.533 44.015377 0.317 46.994881 0.207 55.01778 0.251 55.05407 0.144 61.010525 0.335 62.018379 0.269 63.023113 0.146 63.997677 0.302 65.038467 8.901 67.054138 0.402 69.069725 0.256 72.04425 9.007 72.051529 0.166 72.08065 0.183 72.936981 0.253 79.021065 0.433 79.054123 0.2 90.94751 0.181 91.046776 0.381 91.054092 100.0 91.060356 1.599 91.064293 1.353 91.067238 0.895 91.071281 0.389 91.075073 0.225 93.06974 0.366 95.049103 0.501 96.080399 0.169 100.07576 0.631 109.064774 56.092999 109.072395 0.915 109.078377 0.699 109.082108 0.471 109.087082 0.218 114.091324 0.809 118.065125 2.269 119.04921 39.255001 119.060081 8.808 119.069313 0.461 119.080307 0.157 168.925156 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010149710 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149710 SCANS=19986 44.012989 1.887 44.015247 0.075 61.010456 0.463 62.018173 0.141 63.997444 0.097 65.03862 0.151 72.044136 5.824 72.048676 0.134 72.051361 0.129 72.080528 0.587 79.020973 0.493 91.054047 2.331 93.069794 0.081 100.07547 6.196 100.082726 0.111 100.086838 0.084 109.064621 5.495 109.072632 0.075 114.091156 1.824 118.064972 0.146 119.02874 0.43 119.048927 100.0 119.058113 2.223 119.064003 0.848 119.068901 0.896 119.07505 0.347 119.080177 0.206 119.086006 0.095 150.951614 0.091 192.138596 13.561 192.17952 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149711 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149711 SCANS=19987 44.013004 0.512 48.032982 0.119 48.03566 0.172 61.010468 0.404 72.044174 2.797 72.080559 0.735 79.021011 0.797 91.054497 0.546 100.075531 7.388 100.08284 0.137 109.064674 1.156 114.091179 3.139 119.028839 0.403 119.049011 100.0 119.05809 1.913 119.06427 0.932 119.068893 0.912 119.075012 0.388 119.080353 0.151 150.951096 0.326 168.962402 0.142 192.097183 0.534 192.106003 0.317 192.138641 78.401001 192.171509 0.475 192.179718 0.558 192.192352 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010149712 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149712 SCANS=19988 41.038605 0.319 42.033855 0.152 44.013073 12.533 44.015377 0.317 44.016506 0.269 46.994881 0.207 55.01778 0.251 61.010525 0.335 62.018379 0.269 63.023113 0.146 63.997635 0.302 65.038475 8.901 67.054138 0.402 69.069778 0.2 72.044258 9.007 72.051529 0.166 72.08065 0.183 72.93708 0.243 79.021095 0.433 79.054199 0.153 90.94751 0.181 91.046776 0.381 91.0541 100.0 91.060356 1.599 91.064293 1.353 91.067238 0.895 91.071281 0.389 91.075073 0.225 93.06974 0.366 95.049103 0.501 100.07576 0.631 109.064781 56.092999 109.072395 0.915 109.078377 0.699 109.082108 0.471 109.087082 0.218 114.091354 0.689 118.065163 2.269 119.049217 39.255001 119.060081 8.808 119.069313 0.461 119.080307 0.157 168.925156 0.134 END IONS BEGIN IONS TITLE=CCMSLIB00010149713 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149713 SCANS=19989 44.012989 1.887 44.015247 0.075 61.01046 0.463 62.018173 0.141 63.997444 0.097 65.03862 0.151 72.044136 5.824 72.048676 0.134 72.051361 0.129 72.080528 0.587 79.020973 0.493 91.054047 2.331 93.069794 0.081 100.075478 6.196 100.082726 0.111 100.086838 0.084 109.064621 5.495 109.072632 0.075 114.091171 1.476 118.064972 0.146 119.02874 0.43 119.048927 100.0 119.058105 2.223 119.064003 0.848 119.068901 0.896 119.07505 0.347 119.080177 0.206 119.086006 0.095 150.951614 0.091 192.138596 13.561 192.17952 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010149714 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=MCE-DRUG NAME=Diethyltoluamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)C(=O)c1cccc(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=3 SPECTRUMID=CCMSLIB00010149714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149714 SCANS=19990 44.013004 0.512 48.032982 0.119 48.03566 0.172 61.010494 0.404 72.044174 2.797 72.080559 0.735 79.021004 0.797 91.054497 0.546 100.075539 7.388 100.08284 0.137 109.064674 1.156 114.091217 2.384 119.028839 0.403 119.049019 100.0 119.058113 1.913 119.06427 0.932 119.068893 0.912 119.075012 0.388 119.080353 0.151 150.951111 0.204 168.962402 0.142 192.097183 0.534 192.106003 0.317 192.138657 78.401001 192.171509 0.475 192.179718 0.558 192.192352 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010149720 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149720 SCANS=19996 40.018253 0.601 41.03854 1.153 42.033913 0.047 43.017849 4.34 43.01992 0.153 43.029144 7.193 44.013153 0.06 53.013458 0.572 53.997482 0.083 55.029102 10.461 55.054119 2.605 56.013111 0.087 57.033424 0.606 57.069885 3.736 65.01342 1.835 65.038391 0.645 65.997398 0.063 67.029083 0.19 67.054176 6.03 68.013069 0.639 68.0243 0.835 69.008316 0.087 70.039955 0.097 80.0243 4.929 80.026627 0.081 81.008308 0.644 82.039955 3.275 83.023979 0.31 85.064842 3.699 92.024315 0.218 93.008339 1.961 98.034897 0.094 103.07547 0.813 107.033134 0.047 107.035217 2.149 107.037491 0.045 108.019218 0.073 109.050865 1.44 110.034889 13.052 110.039314 0.104 110.042343 0.104 128.045441 4.993 128.047729 0.062 134.046158 1.176 135.024063 0.09 135.0271 0.044 135.030167 14.292 135.032684 0.05 135.036194 0.111 136.014206 0.97 149.714539 0.127 149.718704 0.07 152.019699 0.214 152.027832 0.797 152.033722 0.599 152.041168 0.047 152.042282 0.07 152.047287 0.225 152.050079 0.477 152.056763 100.0 152.064041 0.487 152.066101 0.169 152.069092 0.103 152.074615 0.047 152.07991 0.525 152.085724 0.663 152.094391 0.261 152.101868 0.165 153.031448 0.06 153.033447 0.167 153.040771 32.16 153.048141 0.143 153.070297 0.204 154.024811 1.284 171.051743 0.178 189.925781 0.107 254.125214 21.247 254.187393 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149721 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149721 SCANS=19997 41.03854 1.153 43.017849 4.34 43.01992 0.153 43.029022 0.449 55.028957 0.42 55.054119 2.605 57.033424 0.606 57.069885 3.736 65.038391 0.645 67.054176 6.03 80.024261 0.119 82.039734 0.342 85.064842 3.699 103.07547 0.813 107.035133 0.435 109.050774 1.44 110.034782 7.342 110.042343 0.104 128.045364 4.993 134.046097 1.014 135.030151 6.845 136.01416 0.412 152.019699 0.214 152.027832 0.797 152.033722 0.599 152.056839 100.0 152.07991 0.525 152.085724 0.663 152.094391 0.261 152.101868 0.165 153.040787 32.16 153.070297 0.204 154.024811 0.637 171.051743 0.178 189.925781 0.107 254.125214 21.247 254.187393 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149722 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149722 SCANS=19998 41.03849 3.585 43.01775 13.495 43.01992 0.477 43.029022 1.397 55.028957 1.307 55.054077 8.099 57.033321 1.883 57.069729 8.311 65.038391 2.005 67.054031 18.749001 80.024261 0.369 82.039734 1.062 85.06456 1.077 107.035133 1.351 109.050743 4.477 110.034767 22.827999 110.042343 0.324 128.045349 15.526 134.046097 3.152 135.030121 21.284 136.01416 1.281 152.027924 0.688 152.033615 0.502 152.056778 94.574997 152.079895 0.531 152.085617 0.763 153.040787 100.0 153.070297 0.633 154.024811 1.981 171.051743 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010149723 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149723 SCANS=19999 41.038742 0.289 43.017982 2.633 55.054348 0.486 57.033634 0.296 57.069977 3.736 67.054298 5.731 85.064896 3.699 103.075562 0.465 109.051186 0.118 110.03521 0.208 128.045532 0.269 135.030624 0.396 152.019791 0.214 152.027832 0.797 152.03389 0.599 152.056915 100.0 152.080048 0.525 152.08577 0.663 152.094528 0.261 152.101868 0.165 153.040924 1.895 189.925781 0.107 254.125488 2.921 END IONS BEGIN IONS TITLE=CCMSLIB00010149724 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149724 SCANS=20000 43.017952 1.058 57.069946 1.313 67.054245 2.586 85.064804 3.558 103.075417 0.992 152.019547 0.177 152.027786 0.708 152.033539 0.509 152.056763 100.0 152.079773 0.633 152.085709 0.766 152.094238 0.269 153.040802 0.328 254.125183 25.899 254.187393 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010149725 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149725 SCANS=20001 41.03849 3.585 43.01775 13.495 43.01992 0.477 43.020954 0.322 43.029022 1.397 55.028957 1.307 55.054077 8.099 57.033321 1.883 57.069733 8.311 65.038391 2.005 67.054031 18.749001 80.024261 0.369 82.039734 1.062 85.06456 1.077 107.035133 1.351 109.050743 4.477 110.034767 22.827999 110.042343 0.324 128.045364 15.526 134.046097 3.152 135.030121 21.284 136.01416 1.281 152.027924 0.688 152.033615 0.502 152.056778 94.574997 152.079895 0.531 152.085617 0.763 153.040787 100.0 153.070297 0.633 154.024811 1.981 171.051743 0.552 END IONS BEGIN IONS TITLE=CCMSLIB00010149726 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149726 SCANS=20002 41.038742 0.289 43.017998 2.633 55.054348 0.486 57.033634 0.296 57.069996 3.736 67.054321 5.731 85.064911 3.699 103.075562 0.465 109.051186 0.118 110.03521 0.208 128.045532 0.269 135.030624 0.396 152.019791 0.214 152.027832 0.797 152.03389 0.599 152.056931 100.0 152.080048 0.525 152.08577 0.663 152.094528 0.261 152.101868 0.165 153.040955 1.895 189.925781 0.107 254.125473 2.921 END IONS BEGIN IONS TITLE=CCMSLIB00010149727 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=MCE-DRUG NAME=Penciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 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=3 SPECTRUMID=CCMSLIB00010149727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149727 SCANS=20003 43.017952 1.058 57.069946 1.313 67.054253 2.586 85.064812 3.558 103.075417 0.992 152.019547 0.177 152.027786 0.708 152.033539 0.509 152.056763 100.0 152.079773 0.633 152.085709 0.766 152.094238 0.269 153.040802 0.328 254.125168 25.899 254.187393 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010149728 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149728 SCANS=20004 40.018261 6.848 41.038639 2.757 42.033878 0.277 43.017864 15.06 43.019909 0.632 43.02914 2.248 50.527267 0.184 51.022976 0.51 52.018215 3.565 53.038586 0.312 55.029106 29.198999 55.054234 3.28 56.013123 0.47 57.033504 1.068 57.06987 10.005 61.028355 0.976 63.022888 0.241 64.018127 0.227 65.013412 1.443 65.038536 1.851 66.021248 0.313 67.02906 17.017 67.054169 14.379 68.024323 0.945 68.036903 0.419 69.044678 0.261 73.039635 0.283 76.018196 0.214 77.038551 0.323 78.033821 3.513 79.02906 0.336 79.041641 0.532 79.054184 1.011 80.049408 0.402 81.044708 0.186 82.039955 15.718 82.065102 0.281 83.023994 0.366 85.064728 11.753 90.033806 0.814 91.041679 0.188 92.024292 12.553 92.049484 0.589 93.044731 0.313 93.057281 0.259 94.039948 25.027 94.042671 0.412 94.065086 1.922 95.04879 0.372 95.060341 0.397 96.04438 7.278 96.055565 0.178 97.03965 0.334 103.075317 1.297 104.049461 0.568 105.044724 2.102 106.039948 1.03 106.065079 0.826 107.047791 0.299 107.060356 0.723 108.043022 0.23 108.055595 0.222 109.046486 0.328 109.048683 0.169 109.050865 47.959999 109.055336 0.37 110.034904 2.224 110.060028 1.568 115.029114 0.291 117.044762 0.515 118.052551 1.096 119.035202 2.598 119.060356 0.468 120.055603 0.582 121.050812 1.756 121.075966 1.04 123.05529 0.844 127.07534 0.983 130.039917 0.179 131.04776 0.241 131.060318 0.769 132.055634 1.96 132.06813 0.196 133.063431 0.371 133.076004 1.199 134.071274 0.474 135.055283 0.456 136.049683 0.389 136.052246 0.166 136.055618 0.687 136.061737 100.0 136.064346 0.681 136.067444 0.928 136.070938 0.966 136.080185 0.617 136.085785 0.611 137.045776 7.448 142.039993 1.121 143.047897 0.425 143.060333 0.362 144.055634 3.064 145.050964 0.449 145.063492 0.672 145.085922 7.793 146.071274 0.229 147.066528 0.324 148.061752 9.387 148.086899 1.494 149.045792 0.411 149.069641 1.76 149.705826 0.254 149.710617 0.188 149.712692 0.477 149.7155 0.986 149.718262 0.461 149.720673 0.386 150.066071 0.284 150.077362 0.293 157.05098 0.257 157.063629 0.172 158.07135 1.211 159.066574 4.148 160.050583 0.752 160.061829 0.327 160.074417 0.304 160.086884 1.696 161.069763 0.352 162.077408 0.81 169.050995 2.99 170.058929 0.211 172.061996 0.531 173.069717 1.623 173.082291 0.401 173.522125 0.469 173.52388 0.808 173.526505 0.19 174.07753 1.221 175.061569 0.177 175.097977 2.204 176.081894 0.189 178.0728 0.636 183.066513 0.24 185.069855 0.197 185.08226 1.121 186.072388 0.191 186.07756 36.603001 186.08728 0.222 187.061584 4.228 187.085342 19.726999 187.096664 1.413 188.092941 0.429 190.108871 0.455 193.10849 0.292 200.09317 1.895 201.07756 0.186 201.101044 1.139 202.097656 0.471 202.10881 68.544998 202.119797 0.408 203.092896 1.241 220.119659 5.261 235.119293 0.379 238.130112 1.994 262.113861 0.218 262.117035 0.18 262.129944 44.544998 280.122498 0.295 280.140717 40.580002 322.107666 0.369 322.151245 42.539001 END IONS BEGIN IONS TITLE=CCMSLIB00010149729 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149729 SCANS=20005 41.03849 0.923 43.017776 23.011999 43.019909 0.965 55.054073 1.716 57.033466 0.685 57.069736 5.446 61.02816 0.808 65.038353 1.345 67.054039 16.507999 85.064667 16.183001 94.039696 1.798 103.075218 0.909 109.050629 5.455 121.050652 1.573 127.075333 1.502 136.049683 0.594 136.061676 100.0 136.071335 1.476 136.080185 0.943 136.085785 0.933 137.045639 0.79 145.085922 11.909 148.061752 12.404 148.086838 1.691 149.069641 0.611 158.071976 0.671 160.086533 1.48 162.077148 0.642 173.069733 1.245 173.52594 0.817 174.077484 1.554 175.098236 1.863 178.072937 0.971 185.081726 0.687 186.077621 4.109 187.085266 3.933 187.096664 2.159 190.108932 0.666 200.093079 1.223 202.108963 28.884001 203.093048 0.684 220.119797 8.039 238.130219 1.542 262.130157 20.782 280.141022 21.65 322.107666 0.563 322.151245 65.002998 END IONS BEGIN IONS TITLE=CCMSLIB00010149730 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149730 SCANS=20006 41.03849 0.923 43.017731 23.011999 43.019909 0.965 55.054073 1.716 57.033466 0.685 57.069687 5.446 61.02816 0.808 65.038353 1.345 67.053963 16.507999 85.064491 7.177 94.039696 1.798 103.075119 0.695 109.050629 5.455 121.050652 1.573 136.061569 100.0 136.07164 1.476 136.080185 0.943 136.085785 0.933 137.045639 0.79 148.061661 12.404 148.086838 1.691 149.069641 0.611 158.071976 0.671 160.086533 1.48 162.077148 0.642 173.069733 1.245 173.526138 0.665 174.077484 1.554 175.098068 1.863 185.081726 0.687 186.077621 4.109 187.085266 3.933 190.108932 0.666 200.093079 1.223 202.108917 9.315 203.093048 0.684 220.120102 0.941 END IONS BEGIN IONS TITLE=CCMSLIB00010149731 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149731 SCANS=20007 43.017925 9.045 57.06992 2.07 67.054207 10.182 85.064774 23.468 103.075294 1.318 127.075432 2.178 136.061829 100.0 136.070618 0.924 145.086014 17.268999 148.06192 5.304 173.525772 1.184 175.098633 1.05 178.072937 1.408 187.096802 1.682 202.109009 41.886002 220.119781 11.657 238.130219 2.236 262.130249 30.136 280.141083 31.395 322.107666 0.817 322.151367 22.74 END IONS BEGIN IONS TITLE=CCMSLIB00010149732 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149732 SCANS=20008 43.017891 1.413 67.054085 2.119 85.06456 5.61 127.075188 1.524 136.049683 0.914 136.061646 29.586 145.0858 11.581 148.062531 0.938 187.096588 3.322 202.108826 12.129 220.119766 2.834 262.130096 28.868 280.1409 27.202999 322.151215 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149733 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149733 SCANS=20009 41.03849 0.923 43.017715 23.011999 43.019909 0.965 43.02095 0.699 55.054047 1.716 57.033466 0.685 57.069675 5.446 61.02816 0.808 65.038292 1.345 67.053932 16.507999 85.064461 7.177 94.039719 1.798 103.075119 0.695 109.050598 5.455 121.050583 1.573 136.061539 100.0 136.071945 1.476 136.080185 0.943 136.085785 0.933 137.045578 0.79 148.061646 12.404 148.086563 1.691 149.06987 0.611 158.071976 0.671 160.086639 1.48 162.077148 0.642 173.069641 1.245 173.526138 0.665 174.077393 1.554 175.097961 1.863 185.081726 0.687 186.077606 4.109 187.085175 3.933 190.108932 0.666 200.092896 1.223 202.108826 9.315 203.093582 0.645 220.119934 0.941 END IONS BEGIN IONS TITLE=CCMSLIB00010149734 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149734 SCANS=20010 43.017941 9.045 57.069977 2.07 67.05423 10.182 85.064812 23.468 103.075294 1.318 127.075432 2.178 136.06189 100.0 145.08606 17.268999 148.061966 5.304 173.525833 1.184 175.098633 1.05 178.072937 1.408 187.096802 1.682 202.109131 41.886002 220.119919 11.657 238.130203 2.236 262.130432 30.136 280.141266 31.395 322.107666 0.817 322.15155 22.74 END IONS BEGIN IONS TITLE=CCMSLIB00010149735 PEPMASS=322.151 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=MCE-DRUG NAME=famciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149735 SCANS=20011 43.017891 1.413 67.05423 2.119 85.064667 5.61 127.075249 1.524 136.049683 0.914 136.061783 29.586 145.085938 11.581 148.062531 0.938 187.096451 3.322 202.108871 12.129 220.119858 2.834 262.130157 28.868 280.140961 27.202999 322.151215 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149736 PEPMASS=477.106 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=MCE-DRUG NAME=meclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2Cl INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=GGQJXCQBBONZFX-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149736 SCANS=20012 42.033882 1.148 44.049446 5.852 46.065079 11.809 51.121014 1.474 53.038605 1.415 55.017731 6.99 56.049377 2.223 58.065006 38.042999 68.049095 1.312 68.996918 3.02 69.033272 1.3 70.064941 6.287 71.012634 2.175 72.044075 3.853 72.080559 1.121 74.059868 1.523 79.01783 1.393 81.033356 1.753 82.064888 3.388 83.012512 10.133 84.044151 5.195 86.059807 4.997 95.012421 1.786 97.028076 2.951 98.059784 62.515999 98.067642 1.427 99.007889 1.328 100.07534 4.91 107.012558 2.935 109.028236 5.964 110.059723 2.282 115.054199 0.956 123.007317 2.77 124.039246 1.432 124.075539 2.629 125.023193 2.734 126.054741 11.123 127.039001 1.164 128.070282 3.428 135.007172 1.467 137.023193 6.634 138.055115 1.142 141.018097 2.201 142.049362 1.213 144.056702 4.718 149.015671 1.424 149.710846 1.191 149.714264 4.893 149.717163 5.124 149.720917 1.366 151.003067 1.155 152.034134 1.174 152.070419 6.86 153.018051 9.376 154.049774 15.374 155.033859 1.828 156.066177 1.495 161.015182 1.912 163.031006 1.974 163.05426 0.687 169.013535 1.883 170.045486 1.95 172.060471 12.09 173.514297 1.42 173.519119 2.265 173.521683 1.814 173.524826 2.829 178.99765 0.789 179.025864 13.258 180.065552 10.209 181.013214 1.809 182.072556 1.042 183.029175 0.648 189.010239 0.764 191.025909 1.902 193.040268 1.053 194.072403 1.735 196.060272 1.737 198.076019 7.544 200.046829 4.376 205.005096 2.679 207.020874 4.517 208.028854 2.894 208.060669 10.27 210.066986 2.316 215.025818 2.944 219.021042 2.958 221.036652 3.197 221.059616 1.367 222.068283 1.706 226.071167 45.833 229.041641 3.242 231.020584 2.871 233.000244 1.772 233.035965 1.082 234.008209 1.363 234.067947 2.421 235.015854 100.0 238.061676 1.149 239.025665 0.771 241.042892 1.238 243.02063 3.567 245.036575 6.98 246.008118 0.725 247.015915 18.016001 250.062927 2.613 251.010864 13.318 253.026245 4.548 255.020813 2.915 257.036713 5.763 259.015533 1.663 261.031799 1.651 262.062836 1.771 263.010498 2.106 267.020996 1.254 269.036743 2.946 271.016083 5.302 273.03186 10.778 283.016296 3.219 285.031403 6.64 287.010315 1.143 289.026794 4.179 290.057648 1.185 291.005737 1.393 291.042114 1.059 295.016083 1.742 297.032043 4.226 299.010864 8.657 300.01825 1.162 301.026764 3.84 301.99826 1.754 311.010956 1.143 313.026764 4.357 317.021912 4.964 325.02713 3.818 339.004608 1.193 341.022339 1.568 353.023071 1.613 356.009766 1.044 371.029999 2.923 415.020782 3.398 442.068207 2.097 460.00177 1.57 460.07901 72.061996 477.106384 4.751 478.08783 1.552 END IONS BEGIN IONS TITLE=CCMSLIB00010149737 PEPMASS=477.106 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=MCE-DRUG NAME=meclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2Cl INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=GGQJXCQBBONZFX-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149737 SCANS=20013 42.033871 1.053 44.0494 5.852 46.065056 11.809 51.121014 1.474 55.017597 6.99 56.049271 2.223 58.064884 38.042999 68.049095 1.312 68.996796 3.02 69.033272 1.3 70.064812 6.287 71.01255 1.6 72.044006 3.853 72.080559 1.121 74.059868 1.523 81.033218 1.753 82.064781 3.388 83.012398 10.133 84.044037 5.195 86.059738 4.997 95.012421 1.786 97.028015 2.951 98.0597 62.515999 98.067642 1.427 99.007889 1.328 100.075272 4.91 107.012451 2.935 109.028069 5.964 110.059723 2.282 123.007202 2.77 124.039261 1.432 124.075394 2.629 125.023186 2.734 126.054688 11.123 127.039001 1.164 128.070129 3.428 135.007172 1.467 137.023056 6.634 138.055115 1.142 141.018097 2.201 142.049362 1.213 144.056488 4.332 149.016083 1.424 151.003494 1.155 152.034134 1.174 152.070343 6.86 153.01799 9.376 154.049728 15.374 155.033813 1.828 156.066177 1.495 161.015045 1.459 163.031326 1.242 169.013535 1.883 170.045486 1.95 172.060455 12.09 173.514297 1.42 173.519119 2.265 179.025833 13.258 180.065521 10.209 181.013214 1.809 191.025955 1.902 193.040268 1.053 194.072342 1.735 196.060272 1.737 198.075867 7.538 200.046875 4.376 205.005035 2.679 207.020889 4.517 208.0289 2.894 208.060776 10.27 210.066772 2.316 215.025711 2.944 219.021179 2.958 221.036682 3.197 221.059616 1.367 222.068848 1.706 226.071182 45.833 229.041687 3.242 231.020432 2.871 233.000381 1.772 233.035965 1.082 234.008209 1.363 234.068253 2.421 235.015884 100.0 238.061676 1.149 241.043808 1.238 243.020554 3.567 245.036636 6.98 247.015961 18.016001 250.063065 2.613 251.010941 13.318 253.026321 4.548 255.020813 2.915 257.036835 5.763 259.015533 1.663 261.031799 1.651 262.062836 1.771 263.010529 2.106 267.020996 1.254 269.036835 2.946 271.016113 5.302 273.031921 10.778 283.016296 3.219 285.031342 6.64 287.010315 1.143 289.026855 4.179 290.057648 1.185 291.005768 1.393 291.042114 1.059 295.016083 1.742 297.032074 4.226 299.010864 8.657 300.01825 1.162 301.026886 3.84 301.99826 1.754 311.010956 1.143 313.026917 4.357 317.022034 4.964 325.027466 3.818 339.004364 1.193 341.022339 1.568 353.024139 1.613 356.009766 1.044 371.029999 2.923 415.020782 3.398 442.068115 2.097 460.00177 1.57 460.079071 72.061996 477.106384 4.751 478.08783 1.552 END IONS BEGIN IONS TITLE=CCMSLIB00010149738 PEPMASS=477.106 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=MCE-DRUG NAME=meclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2Cl INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=GGQJXCQBBONZFX-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149738 SCANS=20014 42.033871 1.053 44.049305 5.852 46.064957 11.809 55.017597 6.99 56.049271 2.223 58.064861 38.042999 68.049095 1.312 68.996796 3.02 69.033272 1.3 70.064812 6.287 71.01255 1.6 72.044006 3.853 72.080559 1.121 74.059868 1.523 81.033218 1.753 82.064781 3.388 83.012398 10.133 84.044037 5.195 86.059738 4.997 95.012421 1.786 97.028015 2.951 98.059669 62.515999 98.067642 1.427 99.007889 1.328 100.075272 4.91 107.012451 2.935 109.028069 5.964 110.059723 2.282 123.007202 2.77 124.039261 1.432 124.075394 2.629 125.023056 2.734 126.054604 11.123 127.039001 1.164 128.070129 3.428 135.007172 1.467 137.023056 6.634 138.055115 1.142 141.018097 2.201 142.049362 1.213 144.056488 4.332 149.016083 1.424 151.003494 1.155 152.034134 1.174 152.070343 6.86 153.01799 9.376 154.049622 15.374 155.033813 1.828 156.066177 1.495 161.015045 1.459 163.031326 1.242 169.013535 1.883 170.045578 1.521 172.060333 12.09 173.518356 2.265 179.025833 13.258 180.06546 10.209 181.013763 1.583 191.025955 1.902 193.040268 1.053 194.072342 1.735 196.060272 1.737 198.075302 3.924 200.046875 4.376 205.005035 2.679 207.020889 4.517 208.0289 2.894 208.06073 6.972 210.066772 2.316 215.025711 2.944 219.021179 2.958 221.036682 3.197 221.059616 1.367 222.068848 1.706 226.071121 2.549 229.041687 3.242 231.020432 2.871 233.000381 1.772 233.035965 1.082 234.008209 1.363 234.068253 2.421 235.015884 100.0 238.061676 1.149 241.043808 1.238 243.020554 3.567 245.036636 6.98 247.016006 18.016001 250.063065 2.613 251.010941 13.318 253.026459 4.548 255.020813 2.915 257.036835 5.763 259.015533 1.663 261.031799 1.651 262.062836 1.771 263.010529 2.106 267.020996 1.254 269.036835 2.946 271.016113 5.302 273.031921 10.778 283.016296 3.219 285.031342 6.64 287.010315 1.143 289.026855 4.179 290.057648 1.185 291.005768 1.393 291.042114 1.059 295.016083 1.742 297.032074 4.226 299.010864 8.657 300.01825 1.162 301.027069 3.84 301.99826 1.754 311.010956 1.143 313.026917 4.357 317.022034 4.964 325.027466 3.818 339.004364 1.193 341.022339 1.568 353.024658 1.439 356.009766 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010149739 PEPMASS=477.106 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=MCE-DRUG NAME=meclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2Cl INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=GGQJXCQBBONZFX-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149739 SCANS=20015 44.049587 5.279 46.065189 15.665 58.065125 5.967 98.060005 10.306 125.023331 4.157 126.054932 6.946 154.04985 24.648001 170.045425 3.453 172.060944 5.376 173.519882 3.991 180.06575 4.568 181.012726 3.203 198.076172 13.349 208.060806 18.186001 226.071243 81.157997 235.015961 40.444 247.015701 4.983 253.025955 3.165 301.026398 2.786 353.023651 2.857 371.029999 5.176 415.020782 6.017 442.068115 3.713 460.078796 100.0 478.085632 2.748 END IONS BEGIN IONS TITLE=CCMSLIB00010149740 PEPMASS=477.106 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=MCE-DRUG NAME=meclocycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C1c2c(C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2Cl INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 INCHIAUX=GGQJXCQBBONZFX-IWVLMIASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149740 SCANS=20016 51.121014 2.046 173.514297 1.971 226.070663 7.483 235.014908 2.371 460.00177 2.179 460.079285 100.0 477.106384 6.593 478.090027 2.142 END IONS BEGIN IONS TITLE=CCMSLIB00010149741 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149741 SCANS=20017 42.033871 0.371 44.049465 0.342 45.057274 0.378 56.049343 0.488 57.057201 0.223 58.061134 0.446 58.064976 100.0 58.06831 2.415 58.071735 0.901 58.073807 0.317 71.07296 0.243 72.080582 2.153 73.088455 0.297 91.054176 0.268 101.083389 0.504 129.069656 0.236 141.057312 1.36 141.069916 0.55 149.700333 0.176 149.706116 0.288 149.711853 0.443 149.71579 0.714 149.71788 0.219 149.720535 0.412 149.72316 0.37 149.728912 0.269 165.070312 0.302 173.517014 0.359 173.519501 0.395 173.521576 0.303 173.523346 0.529 173.527283 0.472 173.53125 0.345 183.080719 0.663 216.08107 0.389 217.08905 0.896 219.975998 0.174 228.13884 1.004 229.10144 0.134 229.146729 1.776 235.970963 0.119 237.986679 0.938 239.085892 0.283 249.986221 0.426 296.006744 0.241 312.002502 0.148 328.034027 0.687 555.165283 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010149742 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149742 SCANS=20018 42.033859 0.371 44.049431 0.342 45.057243 0.378 56.049343 0.488 57.057201 0.223 58.061134 0.446 58.06496 100.0 58.06831 2.415 58.071735 0.901 58.073807 0.317 71.07296 0.243 72.080559 2.153 73.088455 0.297 91.054176 0.268 101.083389 0.504 129.069656 0.236 141.057327 0.307 141.069946 0.381 149.720428 0.412 165.070541 0.302 173.517014 0.359 173.519089 0.395 173.523621 0.529 173.527481 0.472 173.53125 0.345 183.08075 0.663 217.089371 0.413 228.138916 1.004 229.146729 1.776 237.986984 0.601 249.985931 0.252 296.006714 0.241 328.034271 0.687 555.165283 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010149743 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149743 SCANS=20019 42.033867 0.591 44.049431 0.544 56.049316 0.777 57.057201 0.355 58.064957 100.0 58.068336 2.688 58.071728 0.959 71.07296 0.387 72.080559 2.748 91.054176 0.427 129.069656 0.375 141.057327 0.489 141.069946 0.607 165.070541 0.481 173.519089 0.629 173.527481 0.751 183.08075 1.056 217.089371 0.657 237.986984 0.957 249.985931 0.401 296.006714 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010149744 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149744 SCANS=20020 42.033852 0.225 45.057243 0.378 56.049381 0.36 58.061134 0.393 58.064987 100.0 58.068298 2.415 58.07177 0.901 72.080582 2.153 73.088455 0.297 101.083389 0.504 173.517014 0.359 173.53125 0.345 228.13913 0.764 229.146774 1.579 328.034424 0.687 END IONS BEGIN IONS TITLE=CCMSLIB00010149745 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149745 SCANS=20021 58.061134 0.505 58.064934 100.0 58.068302 2.491 58.071712 0.958 58.073807 0.359 72.080498 0.661 149.720428 0.467 173.523621 0.6 228.138763 1.138 229.146698 2.013 328.034088 0.719 555.165283 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010149746 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149746 SCANS=20022 42.033867 0.591 44.049477 0.46 56.049313 0.777 57.057201 0.355 58.064987 100.0 58.068321 2.688 58.07011 1.926 58.071762 0.959 71.07296 0.387 72.080597 2.748 91.054176 0.427 141.057327 0.489 141.069977 0.605 165.070541 0.481 173.519089 0.629 183.080902 1.056 217.0896 0.657 237.987152 0.957 249.985931 0.401 296.006714 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010149747 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149747 SCANS=20023 42.033852 0.342 45.057236 0.45 58.061134 0.527 58.064953 100.0 58.068272 2.413 58.070114 1.974 58.071747 0.892 72.080544 2.221 73.088264 0.451 101.083321 0.444 173.517014 0.545 228.13916 0.822 229.146591 1.864 328.034393 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010149748 PEPMASS=555.164 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=MCE-DRUG NAME=Bedaquiline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1 INCHI=InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 INCHIAUX=QUIJNHUBAXPXFS-XLJNKUFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149748 SCANS=20024 58.061104 0.553 58.064899 100.0 58.068291 2.466 58.070061 2.122 58.071674 0.908 58.073807 0.473 72.08046 0.813 173.524002 0.899 228.138565 1.541 229.146667 1.897 328.033722 0.865 555.164917 0.757 END IONS BEGIN IONS TITLE=CCMSLIB00010149754 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149754 SCANS=20030 41.038647 6.404 42.033905 1.11 43.017918 1.475 44.049538 1.22 45.03355 2.544 46.065182 0.89 55.041718 0.448 55.054146 4.118 56.04953 0.459 57.033562 0.401 57.057274 1.907 57.069889 0.515 58.06514 1.025 59.049095 6.884 65.038612 0.345 67.054207 0.902 68.049446 0.921 69.033485 0.308 70.065056 1.491 71.072891 0.346 72.044342 0.51 72.080673 14.466 73.0522 0.971 81.069748 1.044 82.065048 0.476 83.048943 29.165001 84.080711 3.983 86.060097 0.338 87.043968 7.851 87.067856 0.453 88.075577 3.578 95.049133 0.313 98.059975 0.506 98.096344 15.305 99.10421 0.654 100.075668 1.594 113.059662 3.465 114.091316 1.488 115.075233 1.057 116.070572 18.197001 116.073112 0.325 116.106865 11.876 123.080345 1.688 127.075279 4.599 128.106888 0.353 149.706329 0.347 149.710175 0.627 149.714279 2.237 149.71756 2.701 149.72084 0.72 149.72377 0.34 158.102356 0.654 158.11763 100.0 158.132812 0.653 158.148209 0.778 173.515305 1.159 173.522293 1.916 173.52565 1.884 173.528107 1.661 173.532791 0.917 176.128754 0.857 316.213654 1.143 522.343994 1.059 576.378113 1.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149755 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149755 SCANS=20031 55.054108 4.118 57.057095 0.865 59.048985 3.331 70.064949 1.069 72.080582 14.466 81.069702 1.044 83.04892 29.165001 84.08062 1.598 87.043839 2.818 88.075493 3.578 98.096245 11.175 100.075714 0.88 113.059601 1.377 115.075233 1.057 116.070534 7.525 116.10685 11.876 123.080345 1.688 127.075279 4.599 158.102356 0.654 158.11763 100.0 158.132812 0.653 158.148209 0.778 173.515305 1.159 173.521393 1.874 173.525436 1.884 173.528107 1.661 173.532791 0.917 176.128754 0.857 316.213654 1.143 522.343994 1.059 576.378113 1.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149756 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149756 SCANS=20032 55.054108 14.119 57.057095 2.964 59.048985 11.423 70.064949 3.666 72.080582 49.602001 81.069702 3.58 83.048943 100.0 84.08062 5.479 87.043839 9.661 88.075493 12.27 98.09626 38.314999 100.075714 3.018 113.059662 4.375 116.070549 25.801001 116.106911 16.972 123.080345 5.788 158.117691 16.834999 173.514633 2.942 173.525436 6.46 173.532791 3.145 END IONS BEGIN IONS TITLE=CCMSLIB00010149757 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149757 SCANS=20033 83.048935 14.801 116.106842 10.537 127.075378 5.311 158.117661 100.0 173.521271 3.427 173.528107 3.275 316.213654 2.254 522.343994 2.089 576.378113 3.79 END IONS BEGIN IONS TITLE=CCMSLIB00010149758 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149758 SCANS=20034 72.080627 0.958 83.048866 19.653 98.095963 0.775 113.059547 1.377 115.075233 1.057 116.070465 2.23 116.106827 11.876 127.075218 4.599 158.102356 0.654 158.117615 100.0 158.132812 0.653 158.148209 0.778 173.515808 1.159 173.521515 1.874 176.128754 0.857 576.378174 1.628 END IONS BEGIN IONS TITLE=CCMSLIB00010149759 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149759 SCANS=20035 55.054108 14.119 57.057095 2.964 59.049004 11.423 70.064949 3.666 72.080589 49.602001 81.069702 3.58 83.048965 100.0 84.08062 5.479 87.043831 9.661 88.0755 12.27 98.096268 38.314999 100.075714 3.018 113.059662 4.375 116.070564 25.801001 116.106949 16.972 123.080345 5.788 158.117676 16.834999 173.525436 6.46 END IONS BEGIN IONS TITLE=CCMSLIB00010149760 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149760 SCANS=20036 83.04895 14.801 116.106918 10.537 127.075378 5.311 158.117706 100.0 173.528107 3.275 316.213654 2.254 522.343994 2.089 576.378113 3.79 END IONS BEGIN IONS TITLE=CCMSLIB00010149761 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=erythromycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149761 SCANS=20037 72.080627 0.958 83.048882 19.653 98.095963 0.775 113.059547 1.377 115.075233 1.057 116.070465 2.23 116.106842 11.876 127.075279 4.599 158.11763 100.0 158.148209 0.778 173.521515 1.874 176.128754 0.857 576.378174 1.628 END IONS BEGIN IONS TITLE=CCMSLIB00010149762 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149762 SCANS=20038 40.030792 0.089 41.002281 0.065 41.038654 0.215 41.758518 0.19 42.010075 0.928 42.033878 0.056 43.017872 0.526 44.049492 0.125 50.015106 12.976 51.022926 1.522 53.00222 0.122 53.038586 2.545 54.010044 0.118 55.017822 1.881 55.054234 0.548 57.033562 0.12 63.022942 0.229 65.038536 0.793 66.009956 0.072 67.017792 3.422 67.05426 0.151 68.025612 4.987 68.99408 0.056 68.997055 23.202999 68.999229 0.22 69.033424 1.111 71.012718 0.82 71.049034 0.231 72.080673 0.095 76.030624 0.049 77.038483 2.159 78.009956 4.599 79.017769 0.49 79.054008 0.306 81.03344 2.488 83.012749 0.096 83.049057 0.482 91.017845 0.149 91.054085 0.711 92.997116 0.083 93.033417 0.327 95.012695 0.336 95.049034 3.663 96.020508 12.94 96.023293 0.123 97.028351 1.017 99.043991 0.956 100.015572 0.062 100.111923 0.504 102.046272 0.198 103.054092 5.764 105.044617 0.619 107.012833 0.108 107.048958 0.108 108.020592 0.078 109.028336 0.284 111.007614 2.125 111.044022 2.014 113.0233 0.048 115.054085 0.222 121.028404 0.194 124.010048 0.071 124.015427 23.76 124.018333 0.192 124.020737 0.139 124.023926 0.041 125.023323 0.218 127.038956 0.496 131.049011 4.258 131.051224 0.065 135.007645 0.098 137.023361 0.937 139.038925 0.422 141.069733 0.27 149.71344 0.055 149.715561 0.189 149.718384 0.069 152.010422 12.314 152.01767 0.079 154.005264 0.229 165.054703 0.12 167.000778 0.262 167.007248 0.207 167.013672 0.068 167.018127 0.095 167.023041 0.188 167.027176 0.777 167.03392 100.0 167.042435 0.62 167.045776 0.644 167.056747 0.071 167.059586 0.288 167.067291 0.342 167.076797 0.14 168.068069 0.099 169.064758 0.164 170.021103 6.892 173.522812 0.101 173.524918 0.114 173.528229 0.095 210.966797 0.105 229.086182 0.706 256.087036 0.114 271.070068 0.1 271.097137 12.569 END IONS BEGIN IONS TITLE=CCMSLIB00010149763 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149763 SCANS=20039 41.759315 0.226 43.017746 0.407 53.038437 1.299 55.017681 2.079 55.054058 0.313 65.038406 0.643 67.017685 0.713 68.025421 0.324 68.996887 5.062 69.033241 0.8 71.012581 0.413 71.048889 0.462 79.017471 0.238 79.054008 0.632 81.033241 1.417 83.04882 0.435 91.054024 0.881 93.033257 0.443 95.048965 0.903 96.020302 0.83 97.028152 1.018 99.0438 1.104 100.111862 0.816 103.054024 8.729 107.048958 0.223 109.028152 0.347 111.043831 1.751 121.028397 0.24 124.015305 9.378 125.023277 0.253 127.038803 0.546 131.048981 7.533 137.023224 0.964 139.038757 0.758 152.01033 6.334 154.005264 0.474 165.054703 0.248 167.000778 0.542 167.007248 0.428 167.033875 100.0 167.046249 1.332 167.059586 0.596 167.067291 0.706 167.076797 0.289 170.021057 9.691 173.522751 0.208 173.525665 0.236 173.528229 0.197 210.966797 0.218 229.086288 1.459 256.087036 0.235 271.070068 0.207 271.097137 25.981001 END IONS BEGIN IONS TITLE=CCMSLIB00010149764 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149764 SCANS=20040 43.017746 0.928 53.038437 2.96 55.017681 4.736 55.054058 0.713 65.038406 1.465 67.017685 1.625 68.025421 0.739 68.996887 11.533 69.033241 1.823 71.012581 0.941 71.048889 1.054 79.017471 0.543 79.054008 1.439 81.033241 3.227 83.04882 0.991 91.054024 2.008 93.033257 1.01 95.048965 2.057 96.020302 1.891 97.028152 2.319 99.0438 2.516 100.111839 0.589 103.054024 19.885 107.048958 0.508 109.028152 0.791 111.043831 3.989 121.028397 0.547 124.015305 21.364 125.023277 0.576 127.038803 1.245 131.049042 4.97 137.023224 2.195 139.038757 1.727 152.010345 14.431 154.005264 1.08 167.001053 0.678 167.03392 100.0 170.021057 22.077999 173.525665 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010149765 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149765 SCANS=20041 41.759315 0.226 91.053955 0.544 100.111832 0.579 103.053978 0.864 131.04895 7.533 152.00972 0.213 154.005295 0.334 165.054794 0.248 167.000443 0.542 167.007248 0.428 167.033844 100.0 167.059708 0.596 167.067261 0.706 167.076797 0.289 173.522751 0.208 229.086227 0.889 256.087036 0.235 271.096741 4.803 END IONS BEGIN IONS TITLE=CCMSLIB00010149766 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149766 SCANS=20042 91.054169 0.324 100.111885 1.244 131.049011 6.723 154.005219 0.448 165.054611 0.322 167.001053 0.571 167.03389 100.0 167.046249 2.029 167.059387 0.544 167.067322 0.738 173.528229 0.3 210.966797 0.332 229.086319 2.223 271.070068 0.316 271.097198 39.584999 END IONS BEGIN IONS TITLE=CCMSLIB00010149767 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149767 SCANS=20043 41.038662 0.106 42.033878 0.138 43.017929 0.397 45.033585 0.471 47.049221 0.105 48.765774 0.193 50.015137 0.126 51.022957 2.139 52.030769 0.757 53.002216 0.405 53.038616 22.569 54.01004 0.104 54.046432 0.223 55.017864 1.088 55.054295 0.484 56.049526 1.394 57.033546 0.085 63.022903 0.206 64.030746 0.314 65.038574 2.961 66.009987 0.315 66.046394 4.321 67.017799 0.114 67.054214 2.034 68.025673 0.728 68.062073 0.225 68.997116 0.174 69.033493 0.349 71.01268 0.064 71.049164 0.27 75.044121 0.229 76.030731 0.461 77.038567 2.833 78.046402 2.039 79.017807 0.833 79.02079 0.215 79.054237 7.956 80.025597 0.22 80.062096 0.088 81.030746 0.077 81.033493 15.05 81.035912 0.209 81.069885 2.795 82.041382 0.108 83.049171 0.203 84.080704 10.862 85.028465 0.123 91.054237 0.457 92.02565 3.011 92.036934 0.065 93.033524 0.479 94.004906 0.746 94.041321 2.203 95.012711 0.073 95.049126 13.841 95.052193 0.176 96.056992 6.751 97.064842 0.107 98.036171 0.239 99.044098 0.37 104.025673 0.173 105.033508 0.781 105.044762 1.483 106.041359 1.019 107.012749 4.504 107.049171 0.417 108.020508 1.543 108.056992 1.665 109.028427 5.498 109.064827 3.394 111.044014 0.421 111.080513 0.697 113.059753 1.069 118.065186 0.135 120.020523 0.103 121.028435 4.887 121.039566 0.112 121.064842 0.069 122.036263 6.356 123.044044 0.594 124.051918 7.429 125.023376 0.082 125.059807 0.298 127.039032 0.166 134.036224 0.788 135.044083 0.131 136.015472 0.274 137.023376 6.269 137.059769 0.079 138.067169 0.126 139.038742 0.06 139.075394 6.437 139.07785 0.077 141.054642 0.137 149.711533 0.066 149.71373 0.163 149.716339 0.314 149.718643 0.124 149.724457 0.075 150.031281 0.194 151.038986 6.191 152.046814 12.307 152.054016 0.067 154.0625 0.249 156.041687 0.1 156.974716 0.132 162.031326 0.058 165.018158 0.073 167.070419 10.193 169.085876 0.169 173.521835 0.079 173.523499 0.153 173.525314 0.177 173.529175 0.132 174.985352 0.262 180.041824 0.211 184.036911 0.143 185.081024 1.969 195.023148 0.393 195.032455 0.352 195.048645 0.079 195.051666 0.239 195.05452 0.591 195.065277 100.0 195.073547 0.675 195.075638 0.675 195.078964 0.216 195.081802 0.137 195.086243 0.127 195.098969 0.26 195.1073 0.408 195.119141 0.142 212.091583 0.134 216.977936 0.322 217.109802 0.26 234.988571 0.617 262.107544 0.064 278.139069 0.874 295.086639 0.205 295.165588 27.433001 295.242828 0.188 END IONS BEGIN IONS TITLE=CCMSLIB00010149768 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149768 SCANS=20044 42.03384 0.236 43.017925 0.321 45.033611 0.388 53.038639 1.794 55.054302 0.827 56.049526 2.379 65.038612 0.847 66.046463 0.336 67.054222 0.742 77.038589 1.129 79.02079 0.367 79.054214 5.193 81.033478 3.532 81.069855 2.527 84.080704 18.540001 91.054184 0.306 92.025345 0.213 93.03347 0.259 94.04129 0.911 95.049095 3.1 96.056992 2.803 105.044899 0.425 106.041374 0.393 107.049156 0.515 108.056953 0.771 109.028404 0.701 109.064812 3.812 111.080513 1.18 113.059746 0.823 121.028534 0.494 122.036247 3.576 123.044014 0.322 124.051941 5.611 125.059914 0.271 134.036133 0.789 137.023438 1.195 138.066757 0.214 139.075394 8.091 151.039078 1.501 152.046844 13.126 154.062668 0.424 156.974716 0.225 167.070465 5.711 173.523727 0.239 173.526276 0.302 173.529175 0.225 174.985352 0.446 185.0811 1.622 195.023148 0.671 195.032455 0.601 195.065323 100.0 195.085663 0.217 195.098969 0.443 195.1073 0.696 195.119141 0.243 212.091583 0.228 234.988647 0.714 278.13913 1.031 295.086639 0.35 295.165588 46.823002 295.242828 0.321 END IONS BEGIN IONS TITLE=CCMSLIB00010149769 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149769 SCANS=20045 42.03384 0.825 43.017925 1.121 45.033611 1.354 53.038639 6.269 55.054302 2.888 56.049538 8.31 65.038612 2.959 66.046463 1.172 67.054222 2.593 77.038589 3.945 79.02079 1.281 79.054214 18.142 81.033478 12.339 81.069855 8.827 84.080765 31.153 91.054184 1.07 92.025345 0.742 93.03347 0.906 94.04129 3.182 95.049095 10.83 96.056992 9.793 105.044899 1.485 106.041374 1.372 107.049156 1.8 108.056953 2.694 109.028404 2.45 109.064812 13.317 111.080513 4.122 113.059746 2.875 121.028534 1.726 122.036247 12.494 123.044014 1.126 124.051941 19.604 125.059914 0.948 134.036133 2.758 137.023438 4.174 138.066757 0.749 139.075378 28.264999 151.039078 5.245 152.046844 45.858002 154.062668 1.483 156.974716 0.788 167.07048 19.950001 173.529175 0.786 174.985352 1.56 185.0811 5.667 195.065384 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149770 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149770 SCANS=20046 56.049442 0.362 84.080673 18.540001 139.07547 0.267 167.070282 0.485 173.523727 0.239 195.023163 0.671 195.032639 0.601 195.065338 100.0 195.098969 0.443 195.107483 0.696 195.119141 0.243 212.091583 0.228 234.988617 0.558 278.138885 0.879 295.165863 9.028 END IONS BEGIN IONS TITLE=CCMSLIB00010149771 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149771 SCANS=20047 84.080719 27.577 173.526276 0.589 195.023117 0.608 195.032104 0.597 195.065292 100.0 195.085663 0.424 195.106918 0.647 234.988678 1.391 278.139343 2.009 295.086639 0.682 295.165558 91.262001 295.242828 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010149772 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149772 SCANS=20048 42.03384 0.825 43.017925 1.121 45.033611 1.354 53.038639 6.269 55.054302 2.888 56.049538 8.31 65.038612 2.959 66.046463 1.172 67.054222 2.593 77.038589 3.945 79.05423 18.142 81.033493 12.339 81.069885 8.827 84.080788 31.153 91.054184 1.07 92.025345 0.742 93.03347 0.906 94.04129 3.182 95.049118 10.83 96.056992 9.793 105.044899 1.485 106.041374 1.372 107.049156 1.8 108.056953 2.694 109.028404 2.45 109.064835 13.317 111.080513 4.122 113.059746 2.875 121.028534 1.726 122.036247 12.494 123.044014 1.126 124.051933 19.604 125.059914 0.948 134.036133 2.758 137.023438 4.174 138.066757 0.749 139.075394 28.264999 151.039078 5.245 152.046844 45.858002 154.062668 1.483 167.070496 19.950001 185.081085 5.667 195.065369 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149773 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149773 SCANS=20049 56.049442 0.362 84.080688 18.540001 139.07547 0.267 167.070282 0.485 195.023163 0.671 195.032639 0.601 195.065323 100.0 195.098969 0.443 195.107483 0.696 195.119141 0.243 212.091583 0.228 278.138885 0.879 295.165833 9.028 END IONS BEGIN IONS TITLE=CCMSLIB00010149774 PEPMASS=295.165 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=MCE-DRUG NAME=troxipide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149774 SCANS=20050 84.080734 27.577 195.023117 0.608 195.032104 0.597 195.065292 100.0 195.106918 0.647 278.139343 2.009 295.086639 0.682 295.165527 91.262001 295.242828 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010149775 PEPMASS=417.128 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=MCE-DRUG NAME=Ramatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 INCHI=InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 INCHIAUX=LDXDSHIEDAPSSA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149775 SCANS=20051 43.017895 0.306 45.033524 0.489 45.524231 0.104 50.015156 0.116 51.022938 0.37 53.038597 0.184 55.017849 0.219 60.528648 0.191 63.022884 0.683 65.038536 0.528 67.054214 0.093 73.028343 1.017 74.01506 0.142 75.022835 0.243 76.030708 0.199 77.038513 0.565 78.046349 0.4 80.049408 0.146 87.022842 0.5 89.038513 0.772 90.046318 0.237 91.054169 0.757 92.057541 0.157 95.049065 0.447 98.015022 0.197 99.022827 0.165 102.046303 0.513 103.054138 0.209 104.061905 0.176 111.022957 0.088 113.038765 0.892 114.033737 0.117 114.046387 0.159 115.054161 2.102 116.049461 0.137 116.061974 0.226 117.05722 1.3 117.069832 0.145 118.065132 0.13 118.073128 0.097 119.048943 0.095 119.085381 1.792 120.088676 0.731 121.092155 0.224 122.015053 0.103 123.035416 0.35 126.04631 0.491 127.054153 0.256 128.049393 0.684 128.061981 1.706 129.05722 0.195 129.069809 1.595 130.065063 0.464 132.080704 0.22 137.038437 0.105 139.054169 3.833 140.049393 1.105 140.061981 1.147 141.057327 0.131 141.069839 0.666 142.065109 0.63 142.077621 0.115 143.072906 2.981 143.085449 0.835 144.080688 2.648 145.064743 0.446 146.059967 0.307 146.096298 0.102 149.705673 0.154 149.713745 0.208 149.715683 0.387 149.722366 0.165 149.731049 0.115 150.046509 0.104 151.05423 0.302 152.061996 4.008 153.065323 0.251 153.069794 0.727 154.065079 2.995 154.077576 0.137 155.060287 0.21 155.072876 1.869 155.085403 0.76 156.080734 6.717 157.088593 0.829 158.991104 0.615 163.054169 0.415 164.061996 0.698 165.057358 0.09 165.069916 5.106 166.06514 6.585 166.077774 0.195 167.064651 0.123 167.072952 20.597 167.079285 0.085 167.081299 0.153 168.069946 0.088 168.072342 0.267 168.077637 0.458 168.080811 40.041 168.089172 0.274 168.091583 0.103 169.064835 0.508 169.088608 25.150999 169.095886 0.176 170.096436 4.117 171.103745 0.216 173.521744 0.292 173.524246 0.317 173.526962 0.251 174.091293 0.622 177.057266 0.187 178.065231 0.46 179.060486 0.161 179.07309 0.522 180.080811 13.754 181.084106 0.455 181.088486 2.506 182.084274 0.125 182.087265 0.297 182.096466 47.838001 182.105896 0.337 182.11377 0.094 183.080505 0.157 183.099838 0.137 183.104218 0.605 196.112045 0.207 200.107056 1.681 215.094269 1.24 216.102036 17.129 224.107132 0.624 227.094177 0.176 240.102203 0.097 241.109879 0.428 242.05986 0.472 242.071671 0.385 242.098755 0.213 242.102753 0.768 242.105499 0.263 242.117599 100.0 242.129028 0.609 242.132034 0.61 242.136108 0.233 242.140671 0.165 242.164703 0.235 242.175903 0.397 243.120712 0.115 258.135651 0.78 357.107941 0.721 417.128723 1.983 END IONS BEGIN IONS TITLE=CCMSLIB00010149776 PEPMASS=417.128 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=MCE-DRUG NAME=Ramatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 INCHI=InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 INCHIAUX=LDXDSHIEDAPSSA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149776 SCANS=20052 73.028305 0.557 113.039856 0.408 119.085289 2.242 120.088646 1.254 121.092155 0.383 123.035416 0.6 128.06192 0.33 129.069733 0.378 143.072922 2.312 143.085449 0.386 144.080307 1.221 149.712753 0.356 154.065079 0.708 155.072815 0.36 155.085327 0.309 156.080719 5.166 157.088211 0.295 158.991119 1.055 165.069901 1.742 167.073044 5.303 168.080811 13.921 169.088608 24.941 170.096375 6.37 171.103745 0.371 173.521393 0.5 173.527481 0.431 174.09111 1.066 180.080841 9.06 181.08725 1.305 182.096466 51.973 183.103989 0.65 200.107101 1.826 215.094376 2.127 216.102112 15.443 224.107147 1.071 227.094299 0.302 241.110016 0.604 242.05986 0.81 242.071671 0.661 242.117798 100.0 242.164703 0.403 242.175903 0.68 258.135651 1.338 357.107941 1.237 417.128723 3.402 END IONS BEGIN IONS TITLE=CCMSLIB00010149777 PEPMASS=417.128 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=MCE-DRUG NAME=Ramatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 INCHI=InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 INCHIAUX=LDXDSHIEDAPSSA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149777 SCANS=20053 73.028305 1.072 113.039856 0.785 119.085388 2.9 120.088753 1.892 121.092278 0.738 123.035416 1.154 128.06192 0.634 129.069733 0.728 143.072922 4.449 143.085449 0.744 144.080307 2.35 154.065079 1.361 155.072815 0.693 155.085327 0.595 156.080719 9.94 157.088211 0.567 158.991119 2.03 165.069901 3.351 167.073044 10.203 168.080811 26.785999 169.088608 47.987 170.096375 12.257 171.103745 0.714 173.527481 0.83 174.09111 2.052 180.080887 17.431999 181.08725 2.511 182.096466 100.0 183.103989 1.25 200.106995 3.513 215.09436 3.473 216.101959 13.426 224.106461 0.82 227.094299 0.581 242.117523 32.035 END IONS BEGIN IONS TITLE=CCMSLIB00010149778 PEPMASS=417.128 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=MCE-DRUG NAME=Ramatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 INCHI=InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 INCHIAUX=LDXDSHIEDAPSSA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149778 SCANS=20054 119.085335 1.975 120.088623 1.254 121.092026 0.355 169.088654 1.692 180.08078 1.149 182.096573 5.145 200.107483 0.496 215.094452 2.127 216.102249 15.443 224.107422 1.071 241.109695 0.604 242.05983 0.81 242.071671 0.661 242.11795 100.0 242.164703 0.403 242.175888 0.68 258.135529 1.141 357.108246 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010149779 PEPMASS=417.128 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=MCE-DRUG NAME=Ramatroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 INCHI=InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 INCHIAUX=LDXDSHIEDAPSSA-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149779 SCANS=20055 119.085175 2.759 120.088585 1.47 149.712753 0.439 173.521393 0.616 180.080261 0.627 182.096008 0.493 215.09404 0.491 216.10202 12.577 224.107162 1.272 241.110565 0.449 242.059906 0.768 242.117676 100.0 242.175934 0.649 258.135773 1.647 357.107422 0.945 417.128723 4.187 END IONS BEGIN IONS TITLE=CCMSLIB00010149780 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149780 SCANS=20056 41.038612 0.468 43.017902 0.289 43.522926 0.2 45.033531 0.477 48.766464 0.18 50.015133 0.506 51.022934 5.58 52.018135 0.311 52.030762 2.516 53.002209 0.755 53.038593 18.336 54.033764 0.242 55.017841 3.223 55.054272 0.331 56.049473 0.477 63.022873 1.335 64.030708 0.373 65.038528 2.811 66.009979 0.675 66.046371 3.216 67.04158 0.25 67.054184 1.649 68.025642 0.463 68.062057 0.186 68.997078 0.295 70.065018 0.291 71.049141 0.166 74.015045 0.309 75.022858 0.616 75.04406 0.225 76.030663 0.596 77.038498 19.322001 78.033722 1.617 78.046318 6.299 79.017761 1.673 79.04155 0.657 79.054184 6.083 80.025597 1.178 80.049385 1.412 81.033455 11.846 81.06987 2.369 87.02282 0.745 88.030678 0.344 89.038483 6.307 90.046326 2.139 91.041557 0.418 91.054146 2.84 92.025627 2.438 92.0494 0.894 93.033455 0.435 93.057243 3.152 93.069862 0.192 94.004906 0.731 94.041252 3.014 94.065063 0.827 95.049057 20.275999 96.044266 1.541 96.056915 5.27 98.014977 0.537 98.036179 0.409 99.022728 0.242 99.043999 0.388 100.030533 0.183 102.033768 0.409 102.046288 2.447 103.041527 0.264 103.054115 30.018999 103.058083 0.246 104.025627 0.173 104.049355 3.321 104.061943 1.631 105.033409 0.597 105.044624 3.733 105.05722 2.044 105.069809 0.509 106.04126 0.757 106.065063 0.733 107.012695 4.522 107.049149 0.336 108.0205 4.829 108.056938 1.171 109.028374 4.405 109.064781 2.631 110.015068 0.195 111.022835 0.63 111.043991 1.191 111.080444 0.591 113.038452 0.433 113.059708 0.842 114.033661 0.302 114.046265 0.268 115.041504 0.323 115.054169 4.306 116.049355 1.524 116.062019 1.311 117.057213 5.288 117.069809 0.506 118.065041 9.106 119.049149 0.296 119.072868 0.496 119.085457 0.255 120.044334 0.313 120.080688 1.22 121.028389 4.021 121.039589 0.273 121.06488 0.186 122.015045 0.463 122.036217 5.232 123.044006 0.53 124.051849 5.626 125.059738 0.257 128.049316 1.788 128.061935 0.291 129.044617 0.165 129.05719 0.611 130.059052 0.379 130.06192 0.2 130.065033 100.0 130.0672 1.374 130.070236 0.876 131.049072 4.767 131.066986 0.565 131.072861 98.867996 131.075012 1.272 131.07785 0.792 131.080307 0.308 132.044373 1.59 132.05687 1.691 132.080688 8.996 133.052124 0.423 133.064697 0.233 133.088501 0.683 134.01503 0.221 134.036301 0.908 134.059921 0.448 135.022766 0.3 135.044159 0.229 136.015457 0.573 137.023331 4.32 137.038437 0.394 139.054138 0.483 139.075363 5.373 140.049408 0.436 141.05455 0.325 141.057175 0.985 142.065125 2.099 143.072937 15.223 144.04422 0.349 144.080627 0.932 145.064713 0.288 145.088455 0.253 146.01503 0.219 146.059891 0.505 146.096405 0.272 147.067902 0.567 147.080322 1.351 148.075851 0.543 149.038284 0.198 149.059677 0.277 149.704346 0.243 149.711288 0.463 149.715256 0.828 149.717453 0.673 149.725006 0.376 150.031311 0.233 150.04631 1.231 151.035217 0.189 151.038925 15.497 151.054199 0.343 152.046768 18.209 152.049438 0.219 152.062042 0.447 154.065109 0.236 158.060013 7.878 158.072601 0.231 159.057785 0.238 159.0616 0.542 159.067841 80.575996 159.075653 0.515 160.075668 2.599 161.038544 0.945 161.059692 0.196 162.046387 0.355 163.054214 1.466 163.09903 0.187 164.049408 0.338 164.061981 0.389 165.069839 0.53 166.065247 0.259 167.070389 8.507 167.073074 0.267 169.064896 0.542 172.075668 0.332 173.083664 1.508 173.522659 0.934 173.525543 1.246 174.046524 0.4 174.074097 0.401 174.091431 86.481003 174.099319 0.508 175.07547 0.207 176.06218 0.874 176.106934 0.585 177.057587 0.274 177.070129 0.259 178.065216 0.539 178.077469 0.186 178.086258 0.598 179.060577 0.251 180.080872 0.481 181.088837 0.182 185.081085 1.677 187.05426 0.732 188.062012 0.244 188.107056 0.441 189.057465 0.228 189.069977 1.471 190.065186 1.602 191.072968 2.154 192.068115 0.579 192.080826 1.152 192.101944 15.979 193.07605 0.569 193.085388 0.189 193.088562 0.372 194.096466 0.198 195.054596 0.351 195.056808 0.259 195.065247 83.101997 195.075897 0.562 195.086182 0.327 196.075729 0.246 198.046402 0.265 198.091446 0.215 199.054199 0.211 199.086533 0.192 200.062195 1.065 200.107193 0.759 201.057388 0.504 201.070053 0.607 202.065186 0.422 202.077911 1.212 203.073166 0.496 204.080978 1.108 204.102036 1.971 205.076279 0.411 207.101868 0.215 224.107361 0.428 224.128387 1.974 228.081116 0.377 230.096924 0.37 235.086441 0.335 235.099487 0.298 236.094421 0.353 236.107101 1.159 236.128281 13.34 237.102295 0.389 237.114868 0.615 238.122681 0.177 240.080902 0.285 241.088669 0.656 242.096344 0.214 244.111969 0.19 365.185608 0.415 397.213196 0.484 609.282959 1.118 END IONS BEGIN IONS TITLE=CCMSLIB00010149781 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149781 SCANS=20057 79.054024 2.774 91.054008 2.53 94.065071 2.112 109.064651 2.236 124.051422 2.369 131.0728 2.776 139.075256 4.083 143.072769 5.471 144.080215 2.344 147.080078 1.964 148.075851 2.964 152.046738 7.984 159.067902 11.233 160.075623 4.931 167.070816 2.825 173.522751 5.101 173.526047 6.804 174.074097 2.189 174.091537 75.167 176.106995 2.009 185.081238 5.355 188.107056 2.406 192.102036 9.632 195.065369 100.0 195.086182 1.788 200.107269 4.145 204.102356 2.472 224.128326 3.597 236.128448 11.66 365.185608 2.268 397.213196 2.642 609.282959 6.106 END IONS BEGIN IONS TITLE=CCMSLIB00010149782 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149782 SCANS=20058 79.054024 3.868 91.054008 3.528 94.065071 2.945 109.064651 3.118 124.051422 3.304 131.0728 3.871 139.075256 5.693 143.072769 7.629 144.080215 3.269 147.080078 2.738 148.075836 4.133 152.046738 11.133 159.067917 15.664 160.07547 6.876 167.070816 3.94 173.522751 6.535 173.526123 9.488 174.091507 100.0 185.081238 7.467 192.101898 4.557 195.065399 94.070999 200.106918 4.413 END IONS BEGIN IONS TITLE=CCMSLIB00010149783 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149783 SCANS=20059 173.525162 81.723 195.065277 89.834 397.213989 43.272999 609.282959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149784 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149784 SCANS=20060 148.075867 2.671 159.067764 2.015 160.075867 3.229 173.522751 5.101 173.526855 4.936 174.074097 2.189 174.091553 75.167 176.106995 2.009 188.107056 2.406 192.102081 9.632 195.065369 100.0 195.086182 1.788 200.107529 4.145 204.102356 2.472 224.128326 3.597 236.128448 11.66 365.185608 2.268 397.21228 2.311 END IONS BEGIN IONS TITLE=CCMSLIB00010149785 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149785 SCANS=20061 131.072632 9.278 152.046982 10.777 159.068024 20.469 160.075256 7.776 167.070847 10.01 173.526123 26.364 174.091721 100.0 195.065598 85.149002 END IONS BEGIN IONS TITLE=CCMSLIB00010149786 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149786 SCANS=20062 173.52536 71.696999 195.065384 44.594002 397.213989 43.272999 609.283081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149787 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149787 SCANS=20063 173.526855 11.531 174.091492 75.900002 192.101944 8.991 195.06546 100.0 195.086182 4.177 200.107819 4.181 224.128128 4.757 236.128784 14.052 365.186401 4.621 END IONS BEGIN IONS TITLE=CCMSLIB00010149788 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149788 SCANS=20064 45.267517 0.151 45.269978 0.256 50.014942 0.854 51.022755 6.948 51.026157 0.215 52.030582 0.161 53.038406 0.565 57.934734 5.866 57.937923 0.152 58.932587 0.248 59.930313 0.106 61.006939 0.112 61.010471 0.103 61.927719 0.271 62.014809 0.147 63.022678 0.274 63.99752 0.134 65.038307 0.428 74.014793 1.459 75.022636 6.12 75.027611 0.112 75.03009 0.103 75.945206 0.109 76.017883 0.148 76.030464 1.166 77.038277 7.879 77.043289 0.097 77.04631 0.152 78.033791 0.113 78.046227 0.115 79.021118 0.313 86.014832 0.218 87.022598 0.648 91.053986 2.139 95.048889 5.694 95.05542 0.091 96.044304 0.116 97.007088 0.105 98.014816 1.098 98.96122 0.95 99.022697 0.556 100.018021 0.13 100.030487 0.434 101.003387 0.086 101.038361 1.179 102.0336 0.304 102.046227 0.178 102.91468 0.084 102.99913 0.083 103.042084 0.073 103.053986 0.313 105.044495 1.195 115.054092 1.664 116.06205 0.195 116.971786 3.927 117.056915 0.187 117.069695 1.666 119.049019 1.585 120.044411 0.167 122.940742 0.114 125.029007 0.062 125.038391 0.917 126.034424 0.082 126.046181 7.236 126.055069 0.08 126.967224 0.13 127.042679 0.383 127.054024 12.728 127.062469 0.224 127.065117 0.085 127.076073 0.103 128.038681 0.076 128.049301 6.536 128.061035 0.129 129.044571 1.79 129.05687 0.363 130.039963 0.332 130.064468 0.082 137.511017 0.121 139.987778 1.736 140.050323 0.073 141.057358 0.432 142.05246 0.287 143.049072 0.167 144.056839 0.09 145.051727 0.085 145.064728 6.912 145.075485 0.094 146.059921 0.703 149.019058 0.403 149.51915 0.118 149.704086 0.155 149.707886 0.075 149.711212 0.089 149.71376 0.154 149.717514 0.135 149.720581 0.118 149.722214 0.081 149.726196 0.162 151.041595 0.204 152.049438 1.161 152.951401 0.59 153.044739 0.34 153.057281 3.663 154.026749 0.089 154.035568 0.302 154.041977 0.228 154.053894 0.327 154.065048 50.410999 154.079773 0.061 154.088226 0.451 154.094345 0.441 154.102661 0.155 154.110947 0.097 155.060287 4.839 157.951721 0.3 166.053467 0.088 170.060272 1.051 170.961929 0.095 172.076385 0.09 179.060684 5.675 180.068558 1.032 181.027222 0.185 181.038254 0.644 181.046906 0.466 181.076172 100.0 181.105881 0.578 181.113617 0.67 181.124802 0.243 181.135559 0.155 185.047989 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010149789 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149789 SCANS=20065 45.267517 0.151 45.269978 0.256 51.022888 0.178 53.038433 0.181 57.934734 5.866 57.937923 0.152 58.932587 0.248 59.930313 0.106 61.010471 0.103 61.927719 0.271 63.99752 0.134 75.022934 0.113 75.945206 0.109 77.038345 0.44 79.021118 0.313 91.053947 0.217 95.048981 1.983 96.043983 0.116 98.96122 0.95 101.003387 0.086 101.038391 0.207 102.91468 0.084 102.99913 0.083 103.053993 0.226 105.044601 0.467 115.05394 0.083 116.971786 3.927 117.056915 0.187 117.069786 0.239 119.049004 0.426 122.940742 0.114 125.03846 0.234 126.046249 1.258 126.967224 0.13 127.0541 6.848 127.063164 0.099 128.049347 3.231 129.044571 0.574 129.056992 0.278 130.064468 0.082 137.511017 0.121 139.987778 1.736 140.050323 0.073 141.057358 0.432 142.05246 0.287 143.049225 0.1 145.064789 5.755 145.075714 0.084 146.060059 0.703 149.019058 0.403 149.51915 0.118 149.712769 0.113 152.049576 0.546 152.951401 0.59 153.044968 0.158 153.057297 2.117 154.054565 0.327 154.06514 25.886999 154.09433 0.21 155.060318 4.839 157.951721 0.3 166.053467 0.088 170.060272 1.051 170.961929 0.095 172.076385 0.09 179.060684 5.675 180.068558 1.032 181.027222 0.185 181.038254 0.644 181.046906 0.466 181.076172 100.0 181.105881 0.578 181.113617 0.67 181.124802 0.243 181.135559 0.155 185.047989 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010149790 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149790 SCANS=20066 45.267666 0.214 45.270203 0.171 57.934853 8.007 58.932735 0.26 59.930313 0.156 61.927887 0.359 79.021309 0.46 95.049339 0.264 98.961494 0.46 102.914864 0.124 116.972054 1.751 126.046669 0.158 127.05439 2.313 128.049576 0.822 137.511337 0.178 141.057617 0.259 145.065018 2.713 146.060318 0.285 152.050018 0.186 153.057449 0.701 154.054581 0.48 154.065323 25.568001 154.094742 0.149 155.060471 2.557 170.060516 0.368 172.076385 0.133 179.060883 4.775 180.06868 1.516 181.038589 0.594 181.046921 0.661 181.076324 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149791 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149791 SCANS=20067 45.267372 0.151 45.269936 0.256 57.934628 0.076 61.010456 0.076 79.020866 0.117 98.961136 0.95 101.003387 0.086 102.99913 0.083 116.971703 3.927 122.940742 0.114 126.967224 0.13 137.510681 0.115 139.987778 1.736 149.019058 0.403 149.51915 0.118 149.712769 0.113 152.951401 0.59 157.951721 0.3 170.961929 0.095 180.068161 0.146 181.027222 0.185 181.038055 0.644 181.04689 0.466 181.07608 100.0 181.105881 0.578 181.113571 0.67 181.124802 0.243 181.135559 0.155 END IONS BEGIN IONS TITLE=CCMSLIB00010149792 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149792 SCANS=20068 45.269775 0.279 51.022888 0.686 53.038433 0.7 57.934628 22.659 57.937923 0.586 58.93248 0.96 61.010483 0.398 61.92757 1.046 63.99752 0.518 75.022934 0.438 75.945206 0.423 77.038345 1.701 79.020943 0.688 91.053947 0.839 95.04895 7.66 96.043983 0.446 98.961128 0.39 101.038391 0.8 102.914497 0.312 103.053993 0.873 105.044601 1.804 115.05394 0.322 116.971825 1.228 117.056915 0.724 117.069786 0.924 119.049004 1.645 125.03846 0.904 126.046219 4.86 127.054031 26.455 127.063164 0.383 128.049301 12.483 129.044571 2.217 129.056992 1.075 130.064468 0.315 140.050323 0.281 141.057251 1.667 142.05246 1.111 143.049225 0.387 145.064728 22.233 145.075714 0.324 146.059982 2.716 152.049469 2.108 153.044968 0.609 153.057266 8.179 154.054504 0.296 154.065018 100.0 154.094131 0.811 155.060272 18.694 166.053467 0.341 170.060211 4.062 179.060593 21.923 180.068481 3.502 181.076141 99.511002 181.113739 0.725 185.047989 0.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149793 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline (Chimeric precursor selection)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149793 SCANS=20069 45.267666 0.214 45.270203 0.171 57.934872 8.007 58.932735 0.26 59.930313 0.156 61.927887 0.359 79.021309 0.46 95.049339 0.264 98.961494 0.46 102.914864 0.124 116.972076 1.751 126.046669 0.158 127.054443 2.313 128.049683 0.822 137.511337 0.178 141.057617 0.259 145.065063 2.713 146.060318 0.285 152.050018 0.186 153.057526 0.701 154.054581 0.48 154.065369 25.568001 154.094742 0.149 155.060547 2.557 170.060516 0.368 172.076385 0.133 179.060913 4.775 180.068726 1.516 181.038589 0.594 181.046921 0.661 181.076355 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149794 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline (Chimeric precursor selection)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149794 SCANS=20070 45.267372 0.151 45.269936 0.256 57.934628 0.076 61.010456 0.076 79.020866 0.117 98.961151 0.95 101.003387 0.086 102.99913 0.083 116.971703 3.927 122.940742 0.114 126.967224 0.13 137.510681 0.115 139.987778 1.736 149.019058 0.403 149.51915 0.118 149.712769 0.113 152.951401 0.59 157.951721 0.3 170.961929 0.095 180.068161 0.146 181.027222 0.185 181.038055 0.644 181.04689 0.466 181.076065 100.0 181.105881 0.578 181.113647 0.67 181.124802 0.243 181.135559 0.155 END IONS BEGIN IONS TITLE=CCMSLIB00010149795 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline (Chimeric precursor selection)" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149795 SCANS=20071 45.269775 0.279 51.022888 0.686 53.038433 0.7 57.934616 22.659 57.937923 0.586 57.939518 0.361 58.93248 0.96 61.010483 0.398 61.92757 1.046 63.99752 0.518 75.022934 0.438 75.945206 0.423 77.038345 1.701 79.020943 0.688 91.053947 0.839 95.04892 7.66 96.043983 0.446 98.961128 0.39 101.038391 0.8 102.914497 0.312 103.053993 0.873 105.044601 1.804 115.05394 0.322 116.971825 1.228 117.056915 0.724 117.069786 0.924 119.049004 1.645 125.03846 0.904 126.046204 4.86 127.053993 26.455 127.063164 0.383 128.049271 12.483 129.044571 2.217 129.056992 1.075 130.064468 0.315 140.050323 0.281 141.057251 1.667 142.05246 1.111 143.049225 0.387 145.064697 22.233 145.075714 0.324 146.059937 2.716 152.049469 2.108 153.044968 0.609 153.057236 8.179 154.064987 100.0 154.094131 0.811 155.060242 18.694 166.053467 0.341 170.06015 4.062 179.060562 21.923 180.068451 3.502 181.076096 99.511002 181.113739 0.725 185.047989 0.398 END IONS BEGIN IONS TITLE=CCMSLIB00010149796 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149796 SCANS=20072 41.025894 0.165 41.038509 0.102 42.033737 0.661 42.506493 0.096 44.979252 2.358 44.981594 0.067 45.974468 3.057 45.987057 2.774 45.989475 0.145 46.975037 0.473 46.982304 0.246 46.990757 0.072 46.994873 9.717 46.997368 0.315 46.999947 0.113 47.966366 0.221 47.982845 0.808 47.994305 0.138 47.998257 0.178 48.002682 0.694 48.990665 2.677 49.982018 0.114 50.015026 0.226 51.022778 6.921 51.025547 0.179 52.018135 0.075 53.038399 2.648 54.033649 1.346 55.017677 1.38 56.049309 0.163 57.934578 14.558 57.937893 0.454 57.941273 0.137 58.93243 4.008 58.936031 0.079 58.942341 0.148 59.930023 4.518 59.933678 0.101 59.94025 0.854 60.930313 0.685 60.937832 0.112 61.010406 7.552 61.014317 0.24 61.016106 0.143 61.927597 2.488 62.010414 0.078 62.013596 0.164 62.018227 18.302 62.021935 0.753 62.024479 0.258 62.989677 15.152 62.994263 0.354 62.997391 0.158 63.006199 1.896 63.017689 0.245 63.022503 2.951 63.980831 0.134 63.984924 23.622 63.988873 0.473 63.989967 0.535 63.993107 0.441 63.997532 0.98 64.014023 5.065 64.017952 0.171 64.03051 0.114 64.985504 1.562 65.01741 0.127 65.038345 0.462 65.993431 0.108 66.033531 0.304 66.046143 0.373 67.041359 2.797 72.957993 1.038 73.929405 0.233 73.955849 1.701 74.92733 1.805 74.937263 1.591 74.953484 0.276 75.924858 0.076 75.935112 5.78 75.945137 1.719 76.932678 1.117 76.94297 0.534 76.951767 0.134 77.038261 19.634001 77.043381 0.309 77.046272 0.435 77.04866 0.189 77.940552 0.533 77.950783 1.005 78.007217 0.106 78.013115 12.089 78.018356 0.401 78.021034 0.331 78.023689 0.123 78.033531 0.626 78.046074 0.369 78.930344 0.168 78.940918 0.072 79.012215 0.079 79.017029 0.298 79.02095 16.631001 79.026085 0.584 79.028992 0.46 79.031807 0.151 79.053932 12.266 79.059128 0.272 79.062096 0.215 79.064644 0.126 79.938171 0.27 80.008957 1.23 80.020264 0.173 80.024376 0.693 80.049171 1.687 81.016754 3.508 81.025352 0.299 81.033249 0.374 82.020103 0.094 89.038284 2.201 89.906853 0.08 89.94075 0.105 90.046394 0.533 90.90448 0.499 90.914436 0.925 90.968727 0.106 91.041367 0.595 91.912285 2.139 91.966484 0.385 92.900246 0.068 92.910103 0.28 92.937958 0.16 92.947929 0.287 92.964203 0.116 93.90818 0.657 93.945763 2.404 93.955811 0.49 94.907143 0.149 94.94342 0.197 94.953583 0.246 94.960846 0.067 95.048851 13.539 95.055626 0.256 95.059601 0.208 95.062897 0.124 95.951187 0.392 96.044128 0.481 96.941002 0.118 96.951523 0.067 97.948875 0.135 99.469566 0.063 102.914467 0.684 103.902016 0.17 103.912224 0.626 103.922302 0.421 104.04924 0.316 104.900391 0.27 104.909904 0.524 104.920181 1.417 104.93 0.53 105.036682 0.074 105.044456 2.709 105.057266 0.185 105.899254 0.179 105.908661 0.43 105.927872 1.623 105.937943 0.135 105.945816 0.302 106.047867 0.363 106.055405 0.324 106.064835 100.0 106.072578 1.837 106.077736 1.186 106.081429 0.92 106.086502 0.374 106.091118 0.202 106.095787 0.134 106.907021 0.525 106.916061 0.34 106.925499 0.635 106.981194 0.788 107.040894 0.062 107.048882 24.457001 107.056496 0.335 107.062042 0.33 107.065674 0.228 107.070648 0.078 107.480278 0.41 107.924072 0.117 107.97934 0.166 108.474731 0.067 108.478325 0.384 108.924988 0.764 108.977509 0.181 109.922981 1.135 109.940666 0.103 110.92067 0.426 111.918983 0.312 111.956459 0.394 112.917572 0.284 114.985802 0.116 115.487038 0.097 115.986137 4.595 115.995186 0.068 116.485237 3.647 116.961693 0.072 116.984497 0.947 117.483276 3.046 117.969467 0.084 117.971642 0.059 117.982605 1.312 118.482559 0.113 118.909477 0.469 118.967392 0.075 119.907326 3.729 119.917381 0.774 119.975426 0.101 120.905609 0.111 120.915077 0.364 120.925392 0.24 121.903099 0.923 121.912842 0.287 121.923088 0.099 121.933044 0.141 122.921165 0.097 122.93084 0.732 122.940887 0.323 123.910614 0.109 123.929237 0.074 123.938416 1.117 123.94899 0.14 123.991837 0.069 124.918182 0.069 124.926697 0.215 124.936058 0.369 124.981255 0.077 124.991394 7.059 125.000229 0.069 125.490433 7.632 125.505989 0.052 125.934502 0.124 125.989922 1.584 126.488487 6.542 126.933701 0.115 126.987961 1.857 127.487778 0.166 127.933769 0.173 127.993095 0.137 128.991287 0.198 129.490921 0.069 133.99675 0.35 134.941101 0.147 134.99469 0.076 135.938141 0.428 135.949234 0.308 136.499283 0.1 136.920151 2.765 136.935928 0.147 136.998734 0.209 137.917984 5.655 137.928207 2.014 137.944321 0.082 137.954132 0.215 137.964355 0.201 137.996933 0.206 138.476364 0.574 138.495773 0.073 138.915848 0.601 138.925613 0.875 138.935837 3.453 138.975327 1.595 139.47583 0.283 139.913818 1.545 139.923523 0.764 139.973373 4.348 140.473831 0.749 140.912689 0.369 140.931244 0.726 140.943161 0.079 140.971802 0.268 141.920639 0.559 141.932175 0.175 142.928406 0.568 143.94136 0.089 144.988251 0.06 145.489288 0.09 145.937408 0.071 145.960144 0.171 145.966553 0.093 145.988235 19.889 145.999527 0.092 146.009262 0.066 146.015686 0.137 146.487564 7.795 146.986923 2.238 147.481445 0.383 147.485382 16.32 147.923599 0.161 147.981277 2.713 147.984222 6.848 148.48317 1.625 148.931564 0.191 148.956848 0.061 148.963974 0.078 148.978638 5.705 149.47908 0.843 149.707886 0.068 149.711166 0.11 149.714539 0.132 149.716797 0.136 149.721512 0.067 149.977341 0.383 150.950912 0.076 150.972122 1.161 151.943527 1.495 152.941391 4.756 152.95163 4.158 152.968109 0.191 153.949081 4.948 153.959335 13.022 154.930984 0.125 154.937103 1.288 154.946671 1.934 154.959366 0.42 154.9935 11.07 155.02301 0.061 155.492813 4.739 155.928665 1.162 155.944946 1.152 155.954971 2.674 155.969513 0.079 155.992249 1.412 156.490723 10.263 156.944077 0.789 156.946518 0.342 156.955978 0.618 156.990295 3.894 157.489761 0.788 157.924667 0.326 157.95195 1.839 158.941986 0.284 159.942764 0.079 160.486969 0.121 160.939087 0.312 163.955032 0.697 165.950272 0.161 166.50177 0.402 166.942184 0.12 167.001266 0.206 167.920044 0.094 167.938705 0.166 167.998795 0.261 168.498672 0.174 168.936417 0.122 168.982864 0.231 169.99324 0.303 170.027374 47.664001 170.040985 0.364 170.053818 0.283 170.061661 0.327 170.071854 0.114 170.952347 1.364 170.962006 2.314 170.964325 0.557 171.959991 4.728 171.977982 0.08 172.947678 0.3 172.958389 0.627 173.956375 1.22 174.955124 0.575 176.975296 0.082 180.928802 0.199 182.934219 0.64 182.944687 0.492 183.942108 0.287 184.930573 0.517 185.93866 0.304 186.937241 0.313 187.054153 3.549 187.944641 0.106 188.963272 0.128 197.921814 0.237 198.939301 1.73 199.917465 0.253 200.934921 0.24 201.936386 0.126 202.931595 0.332 213.962936 4.946 214.964783 0.236 215.932388 0.101 215.958237 0.831 216.950272 0.305 216.959885 0.36 217.92894 0.105 217.95546 0.895 END IONS BEGIN IONS TITLE=CCMSLIB00010149797 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149797 SCANS=20073 42.033787 0.417 42.506493 0.201 42.507824 0.189 44.979294 4.948 44.981594 0.141 45.974522 1.136 45.987095 5.82 45.989513 0.16 46.975079 0.985 46.994919 20.173 46.997391 0.661 46.999947 0.237 47.966461 0.153 47.982876 1.695 47.994312 0.289 47.998295 0.374 48.002712 1.456 48.9907 5.614 49.982018 0.24 51.022938 0.405 53.038441 1.096 55.017723 0.437 57.93465 11.031 57.937962 0.265 58.932487 5.955 59.930065 9.478 59.933662 0.211 59.940273 1.494 60.930363 1.438 60.937832 0.235 61.010468 15.845 61.014072 0.354 61.016106 0.3 61.927635 5.219 62.010414 0.163 62.018272 30.186001 62.021946 0.8 62.024029 0.541 62.989723 31.788 62.993668 0.744 62.997391 0.331 63.006241 3.978 63.017754 0.421 63.021645 1.262 63.984993 22.216 63.989117 0.873 63.993099 0.924 63.997562 2.056 64.014069 8.413 64.017883 0.181 64.985527 3.276 65.017387 0.207 65.993401 0.227 67.041344 0.404 72.958061 0.629 73.955902 2.017 74.927368 2.328 74.937416 0.753 74.953529 0.569 75.935204 5.35 75.945206 1.739 76.932701 0.712 76.9431 0.547 76.951302 0.274 77.038383 2.945 77.940636 1.117 77.950829 1.809 78.007217 0.223 78.013168 25.362 78.018364 0.841 78.021019 0.695 78.02388 0.167 78.033638 0.19 78.930542 0.283 78.940918 0.151 79.020996 34.890999 79.026115 1.225 79.028763 0.965 79.031929 0.316 79.054031 12.859 79.061981 0.164 79.938194 0.566 80.009003 2.581 80.020355 0.363 80.024445 1.455 80.049271 0.816 81.0168 7.36 81.025368 0.627 81.033485 0.236 82.020073 0.197 89.038376 0.716 90.047653 0.237 90.904503 0.228 90.914581 1.08 90.968727 0.223 91.912361 3.213 91.966476 0.807 92.900246 0.143 92.910141 0.473 92.937958 0.337 92.948036 0.602 92.964203 0.242 93.908211 1.076 93.945816 5.043 93.955856 1.028 94.907219 0.312 94.943405 0.413 94.953667 0.517 94.960846 0.14 95.048988 11.675 95.055702 0.188 95.951187 0.823 96.044182 0.55 96.941002 0.247 96.951523 0.141 97.948875 0.284 102.91449 0.466 103.912376 0.263 103.922417 0.194 104.910095 0.334 104.920319 0.471 104.930229 0.223 105.044579 2.548 105.928261 0.243 106.05542 0.352 106.064957 91.401001 106.072861 1.722 106.077667 1.417 106.081543 0.806 106.086617 0.405 106.915962 0.142 106.981804 0.859 107.040894 0.131 107.048973 25.601 107.056587 0.276 107.480637 0.822 107.979507 0.349 108.478607 0.781 108.925056 1.374 108.97773 0.38 109.923035 2.382 109.940666 0.216 110.920662 0.895 111.919022 0.655 111.956459 0.826 112.917633 0.595 115.986298 3.31 115.995735 0.119 116.485313 6.294 116.961693 0.15 116.984489 1.986 117.483421 6.124 117.96949 0.153 117.971642 0.124 117.982651 2.752 118.482559 0.237 118.967392 0.158 119.907379 4.757 119.917419 0.61 119.975426 0.212 120.925453 0.349 121.903168 1.458 121.912971 0.324 121.923187 0.204 121.933105 0.277 122.921165 0.203 122.930855 1.469 122.940941 0.432 123.910835 0.23 123.929237 0.155 123.938637 0.925 124.918182 0.144 124.926697 0.451 124.936378 0.256 124.981255 0.162 124.991508 5.259 125.490562 9.86 125.505989 0.108 125.934502 0.261 125.98983 3.323 126.488663 10.284 126.933701 0.241 126.988014 3.897 127.487778 0.349 127.933769 0.363 127.993095 0.288 128.99147 0.416 129.490921 0.145 133.996628 0.208 135.949295 0.204 136.499359 0.153 136.920181 1.713 136.998672 0.438 137.917953 5.686 137.928421 2.144 137.944321 0.173 137.996964 0.433 138.476532 1.205 138.495773 0.154 138.915771 0.652 138.926392 0.253 138.935867 2.55 138.975464 3.346 139.475632 0.593 139.913757 1.653 139.923782 1.195 139.973465 9.122 140.473831 1.571 140.912674 0.457 140.931244 1.434 140.943161 0.166 140.971802 0.562 141.920624 1.172 141.932449 0.366 142.928345 1.192 144.988251 0.125 145.489288 0.189 145.937408 0.149 145.960144 0.358 145.966553 0.196 145.988235 41.727001 145.999527 0.193 146.009262 0.139 146.015686 0.288 146.48764 16.355 146.986923 4.696 147.485413 34.240002 147.982193 5.692 147.984222 14.367 148.483475 3.409 148.97876 11.968 149.478958 1.769 149.977341 0.804 150.972229 0.342 151.94339 0.247 152.941345 2.707 152.951996 2.361 152.967987 0.401 153.949417 7.201 153.959366 7.904 154.93692 0.579 154.947189 1.757 154.959869 0.315 154.993515 23.226 155.02301 0.127 155.49295 9.943 155.928589 2.438 155.945084 2.093 155.955063 3.597 155.969513 0.166 155.992249 2.962 156.490799 21.532 156.944214 1.655 156.946198 0.707 156.956299 0.771 156.99028 8.169 157.489761 1.653 157.9245 0.684 157.951981 2.685 158.941986 0.596 159.942764 0.167 160.486969 0.254 160.939087 0.654 163.954941 0.313 165.949814 0.146 166.50177 0.842 167.001266 0.433 167.998795 0.548 168.498672 0.365 168.936584 0.207 169.99324 0.636 170.02739 100.0 170.040985 0.763 170.053818 0.593 170.061661 0.685 170.071854 0.238 170.952332 2.863 170.964325 1.168 171.96022 7.632 172.947021 0.63 172.958542 1.314 173.956619 2.56 174.955292 1.206 182.934372 0.883 182.945374 0.72 183.942245 0.415 184.930817 1.086 185.939133 0.608 186.937256 0.657 187.054153 7.445 187.944641 0.223 188.963272 0.269 197.921783 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010149798 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149798 SCANS=20074 42.033787 0.457 44.979294 5.413 44.981594 0.155 45.974522 1.243 45.98711 6.368 45.989513 0.175 46.975079 1.078 46.994923 22.070999 46.997391 0.723 46.998592 0.452 46.999947 0.259 47.966461 0.168 47.982887 1.854 47.994312 0.316 47.998295 0.409 48.002743 1.593 48.990707 6.143 49.982018 0.262 51.022938 0.443 53.038441 1.199 55.017723 0.478 57.93465 12.069 57.937962 0.29 57.939529 0.174 58.932487 6.515 59.930065 10.37 59.933662 0.231 59.940273 1.634 60.930363 1.573 60.937832 0.257 61.010483 17.336 61.014065 0.387 61.016106 0.329 61.927635 5.71 62.010414 0.179 62.018291 33.027 62.021973 0.802 62.024029 0.592 62.025723 0.347 62.989731 34.778999 62.993687 0.814 62.995583 0.722 62.997391 0.362 63.006245 4.353 63.017719 0.46 63.021694 1.381 63.984989 24.306 63.989117 0.955 63.993099 1.011 63.997551 2.249 64.014076 9.204 64.985519 3.585 65.017387 0.226 65.993401 0.249 67.041344 0.442 72.958061 0.689 73.955902 2.206 74.927368 2.547 74.937416 0.824 74.953529 0.623 75.935204 5.854 75.945206 1.902 76.932701 0.779 76.9431 0.598 76.951302 0.299 77.038383 3.222 77.940636 1.222 77.950829 1.98 78.013161 12.256 78.018425 0.255 78.021065 0.174 78.033638 0.208 78.930542 0.309 78.940918 0.166 79.021027 4.452 79.054031 14.069 79.061981 0.179 79.938194 0.619 80.008972 0.995 80.024719 0.156 80.049271 0.893 81.016785 0.594 81.033485 0.259 89.038376 0.784 90.904503 0.249 90.914581 1.181 90.968727 0.244 91.912361 3.515 91.966476 0.883 92.900246 0.157 92.910141 0.518 92.937958 0.368 92.948036 0.659 92.964203 0.265 93.908211 1.178 93.945808 5.518 93.955856 1.125 94.907219 0.341 94.943405 0.452 94.953667 0.565 94.960846 0.153 95.048988 12.773 95.055702 0.206 95.951187 0.9 96.044182 0.602 96.941002 0.27 96.951523 0.154 97.948875 0.311 102.91449 0.51 103.912376 0.288 103.922417 0.213 104.910095 0.366 104.920319 0.515 104.930229 0.244 105.044579 2.788 105.928261 0.266 106.055443 0.306 106.064972 100.0 106.072685 1.881 106.077988 1.286 106.081467 0.881 106.086647 0.443 106.915962 0.155 107.048965 28.009001 107.056587 0.302 108.925056 1.503 109.923035 2.606 109.940666 0.236 110.920662 0.979 111.919022 0.716 111.956459 0.904 112.917633 0.651 116.961693 0.164 118.967392 0.172 119.907379 5.204 119.917419 0.667 120.925453 0.382 121.903168 1.595 121.912971 0.354 121.923187 0.223 121.933105 0.303 122.921165 0.222 122.93084 1.607 122.940941 0.473 123.910835 0.251 123.929237 0.169 123.938637 1.012 124.918182 0.158 124.926697 0.493 124.936378 0.28 125.934502 0.286 126.933701 0.263 127.933769 0.398 135.948853 0.223 136.920181 1.874 137.917923 6.22 137.928421 2.346 138.915787 0.713 138.926392 0.277 138.935867 2.79 139.913696 1.809 139.923782 1.307 140.912674 0.5 140.931244 1.569 140.943161 0.182 141.920624 1.283 141.932449 0.401 142.928345 1.304 152.941391 1.044 152.952591 0.18 153.959366 8.647 154.959824 0.344 155.928589 2.668 155.954803 3.935 155.969513 0.181 156.946198 0.773 156.956802 0.775 157.9245 0.748 157.951965 2.938 158.941986 0.652 159.942764 0.182 160.939087 0.715 163.954941 0.342 165.949814 0.16 170.952377 0.981 172.948212 0.318 END IONS BEGIN IONS TITLE=CCMSLIB00010149799 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149799 SCANS=20075 42.505615 0.201 42.507824 0.189 45.987286 0.398 46.995129 0.717 47.983047 0.146 48.002911 0.226 48.990894 0.197 61.010708 2.272 62.018524 9.028 62.021725 0.123 62.989983 3.498 63.006485 0.408 63.018066 0.162 63.02187 0.315 63.985687 0.328 63.997776 0.125 64.01432 2.967 64.985771 0.559 78.013451 18.929001 78.017906 0.302 79.021255 25.014 79.025749 0.382 79.032173 0.245 80.009254 2.292 80.020386 0.323 80.024712 0.999 81.017105 5.095 81.02565 0.315 90.048096 0.237 106.065285 41.616001 106.08213 0.328 106.982155 0.859 107.040894 0.131 107.049332 4.296 107.480965 0.822 107.979744 0.349 108.478928 0.781 108.978325 0.38 115.986633 1.516 115.995735 0.119 116.485588 4.526 116.984764 1.738 117.483727 4.886 117.971642 0.124 117.982918 2.237 118.483002 0.208 119.975746 0.212 122.931511 0.165 124.991852 2.046 125.490845 6.606 125.505989 0.108 125.990082 2.614 126.488953 7.399 126.988235 3.483 127.488388 0.349 127.993195 0.197 128.991745 0.237 129.490921 0.145 133.996933 0.114 135.94989 0.152 136.998856 0.393 137.918442 0.377 137.997177 0.433 138.476807 1.119 138.495789 0.13 138.975693 3.346 139.475861 0.593 139.973679 9.122 140.473969 1.571 140.971863 0.562 144.988251 0.125 145.489288 0.189 145.937408 0.149 145.96051 0.358 145.966553 0.196 145.988358 41.727001 146.009262 0.139 146.015686 0.288 146.487793 16.355 146.986984 4.696 147.485611 34.240002 147.984222 14.367 148.483856 3.409 148.978958 11.968 149.479065 1.769 149.977448 0.804 152.941559 1.168 152.952301 1.179 152.967957 0.117 153.949677 5.35 154.938431 0.143 154.947418 1.671 154.961823 0.212 154.993637 23.226 155.02301 0.127 155.493088 9.943 155.945633 1.61 155.956161 0.982 155.99234 2.962 156.490921 21.532 156.944443 1.428 156.956757 0.362 156.990356 8.169 157.48996 1.653 157.952225 1.39 160.486969 0.254 166.501923 0.842 167.001266 0.433 167.999008 0.548 168.498672 0.365 169.99324 0.636 170.027557 100.0 170.054031 0.346 170.062088 0.685 170.952515 1.232 170.964523 0.537 171.96051 5.096 172.958511 1.314 173.956924 1.943 174.955475 1.095 182.935135 0.883 183.942047 0.374 184.931015 1.086 185.939453 0.6 186.937454 0.657 187.054214 7.445 197.922272 0.275 END IONS BEGIN IONS TITLE=CCMSLIB00010149800 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149800 SCANS=20076 42.507481 0.243 45.986919 1.196 46.994751 1.88 47.982693 0.308 48.002556 0.764 48.990536 0.596 61.010284 5.628 61.01408 0.299 62.018097 22.299999 62.021954 1.092 62.023651 0.724 62.989544 8.839 62.993622 0.377 63.006073 0.998 63.017605 0.328 63.021439 0.858 63.984863 1.204 64.013901 7.103 64.017883 0.246 64.985367 1.017 78.007217 0.305 78.01297 34.592999 78.018509 1.147 78.021011 0.949 78.02388 0.228 79.020805 47.59 79.02623 1.671 79.028763 1.317 79.031746 0.431 80.008781 3.52 80.020332 0.496 80.024239 1.984 81.016594 10.038 81.025223 0.856 82.020073 0.269 90.047028 0.227 93.946053 0.225 106.055397 0.48 106.064751 100.0 106.073029 2.349 106.0774 1.933 106.081337 0.835 106.086586 0.509 106.981331 0.868 107.048828 13.055 107.480217 0.875 107.979141 0.304 108.478271 1.038 108.976799 0.331 115.986145 4.514 116.485115 8.584 116.984245 2.709 117.483185 8.353 117.96949 0.209 117.98243 3.754 118.482178 0.323 119.975052 0.25 122.930695 0.695 124.981255 0.22 124.991371 7.173 125.490372 13.449 125.989632 4.532 126.488449 14.027 126.987816 5.315 127.487175 0.476 127.993034 0.393 128.991318 0.568 133.99646 0.283 136.499359 0.209 136.99852 0.597 137.917984 1.094 137.944321 0.235 137.996735 0.579 138.476288 1.644 138.495758 0.21 138.915726 0.383 138.975189 3.578 139.475357 0.654 139.914215 0.308 139.973145 8.413 140.473602 1.363 140.971741 0.615 145.959305 0.212 145.987961 24.903 145.999527 0.263 146.487289 9.959 146.98674 1.951 147.484863 16.038 147.982193 7.764 148.482529 1.897 148.978531 13.461 149.478806 1.793 149.977188 0.787 150.972229 0.466 151.94339 0.337 152.941238 3.692 152.951797 3.22 152.968002 0.546 153.949234 9.822 154.936539 0.79 154.94696 2.396 154.958557 0.408 154.99324 14.199 155.492599 5.673 155.944672 2.855 155.954987 3.437 155.991928 1.072 156.490417 9.894 156.944016 2.258 156.955612 1.052 156.98999 2.822 157.489105 0.675 157.951874 3.631 166.501373 0.455 167.99826 0.294 168.936584 0.282 170.027161 98.511002 170.040985 1.041 170.053696 0.809 170.06105 0.636 170.071854 0.325 170.952225 3.904 170.964233 1.593 171.960022 10.41 172.946472 0.859 172.958588 1.679 173.95639 3.492 174.955124 1.644 182.933167 0.773 182.945374 0.982 183.942429 0.566 184.930557 1.131 185.938812 0.829 186.936935 0.575 187.053864 2.433 187.944641 0.304 188.963272 0.366 197.921432 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010149801 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149801 SCANS=20077 42.03371 1.306 44.049335 57.716 44.05159 2.036 44.053871 0.578 57.934593 0.124 59.060101 0.981 61.010349 0.146 62.018215 0.373 63.50399 0.169 63.508221 0.229 63.99765 0.127 69.044395 1.016 79.020882 0.413 97.978935 0.159 117.032051 0.12 122.940453 0.217 132.985107 0.24 133.993073 0.195 141.951065 0.115 149.708817 0.152 149.711441 0.156 149.713623 0.225 149.717484 0.232 149.72113 0.142 149.723816 0.109 151.01976 0.265 153.959503 0.132 156.96199 0.171 168.96199 0.4 171.915359 0.295 173.521515 0.102 173.524918 0.208 173.529282 0.101 175.020569 0.135 182.944214 0.443 182.978012 0.11 183.972931 0.336 185.988785 0.497 186.972824 0.287 189.925812 0.544 195.973099 0.249 209.988739 1.473 210.983948 0.507 212.955338 0.158 218.049973 0.153 236.99939 0.112 253.963165 0.648 253.976791 0.406 254.026215 100.0 254.075409 0.612 254.0896 0.623 254.107193 0.29 254.125031 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149802 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149802 SCANS=20078 42.03371 1.306 44.049335 57.716 44.05159 2.036 44.053871 0.578 57.934593 0.124 59.060101 0.981 61.010349 0.146 62.018215 0.373 63.50399 0.169 63.508221 0.229 63.99765 0.127 69.044395 1.016 79.020882 0.413 122.940453 0.217 149.716141 0.138 151.019775 0.146 153.959503 0.132 156.961838 0.114 168.962128 0.272 171.915359 0.295 173.524963 0.123 175.020386 0.135 182.944214 0.443 182.977859 0.11 183.972885 0.336 185.9888 0.483 186.972549 0.287 189.925812 0.544 195.973099 0.249 209.988678 0.969 210.98381 0.367 212.955338 0.158 218.049973 0.153 236.99939 0.112 253.963165 0.648 253.976791 0.406 254.026215 100.0 254.075409 0.612 254.0896 0.623 254.107193 0.29 254.125031 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149803 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149803 SCANS=20079 42.03371 2.263 44.049335 100.0 44.051586 3.527 44.053871 1.002 57.934593 0.214 59.060101 1.7 61.010349 0.253 62.018215 0.645 63.99765 0.22 69.044403 1.76 79.020897 0.715 122.940453 0.376 149.716141 0.239 151.019775 0.253 153.959503 0.229 156.961838 0.198 168.962128 0.471 175.020386 0.233 182.977859 0.191 183.972885 0.582 185.9888 0.838 186.972549 0.498 195.973099 0.431 209.988678 1.678 210.98381 0.636 218.049973 0.266 236.99939 0.195 254.026184 2.566 END IONS BEGIN IONS TITLE=CCMSLIB00010149804 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149804 SCANS=20080 44.049328 2.993 44.051605 0.135 63.50399 0.169 63.508221 0.229 69.04435 0.176 79.020866 0.41 171.915359 0.295 173.524963 0.123 182.944214 0.443 189.925812 0.544 212.955338 0.158 253.963165 0.648 253.976791 0.406 254.026215 100.0 254.075409 0.612 254.0896 0.623 254.107193 0.29 254.125031 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149806 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149806 SCANS=20082 42.033695 2.263 44.049316 100.0 44.051559 3.527 44.052643 2.638 44.05386 0.882 44.055141 0.533 57.934593 0.214 59.060085 1.7 61.010456 0.197 62.018166 0.645 69.04438 1.76 79.020851 0.698 122.940407 0.376 151.019653 0.253 153.959503 0.229 168.962219 0.435 182.977859 0.191 183.972992 0.582 185.988663 0.567 186.972275 0.439 195.972778 0.364 209.988647 1.678 210.983749 0.53 218.049728 0.238 254.026077 2.566 END IONS BEGIN IONS TITLE=CCMSLIB00010149807 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149807 SCANS=20083 44.049328 2.993 44.051605 0.135 63.50399 0.169 63.508221 0.229 69.04435 0.176 79.020866 0.41 171.915359 0.295 182.944214 0.443 189.925812 0.544 212.955338 0.158 253.963165 0.648 253.976791 0.406 254.026215 100.0 254.075409 0.612 254.0896 0.623 254.107193 0.29 254.125031 0.147 END IONS BEGIN IONS TITLE=CCMSLIB00010149809 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149809 SCANS=20085 41.038471 5.906 41.040581 0.201 42.03371 1.902 44.049351 0.647 51.022671 0.087 53.013275 0.136 53.03838 0.096 54.033596 0.08 55.054016 3.027 55.05714 0.094 56.049255 16.753 56.053455 0.39 56.055717 0.171 57.069664 6.927 57.074104 0.151 65.038292 0.206 67.053932 1.466 68.049225 0.225 69.057014 0.285 69.06955 0.79 70.064796 2.537 77.038246 0.121 79.020859 0.187 79.053848 0.141 82.064804 0.673 83.072723 0.226 84.080452 30.507 84.086113 0.62 84.0895 0.536 84.092125 0.278 84.095474 0.116 85.028282 0.079 95.048744 0.108 96.080475 0.188 97.028564 0.069 98.0961 18.098 98.103516 0.163 98.107574 0.268 98.110954 0.164 105.069542 0.296 106.064781 0.586 107.072632 0.55 112.111778 1.266 117.056816 0.076 122.095848 0.07 123.080223 0.088 132.080444 0.169 138.127655 0.121 140.117416 0.55 140.143082 100.0 140.153091 1.712 140.163025 0.777 140.168549 0.854 140.176056 0.386 140.183197 0.171 140.190186 0.106 149.71109 0.075 149.713654 0.093 149.718643 0.094 149.71991 0.081 150.09111 0.678 173.52565 0.074 289.152527 0.124 289.227661 19.187 END IONS BEGIN IONS TITLE=CCMSLIB00010149810 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149810 SCANS=20086 41.038544 0.242 42.033745 0.126 55.05407 0.174 56.049255 2.17 57.069664 1.867 67.053917 0.216 70.064789 0.948 79.020859 0.217 82.064728 0.119 83.073235 0.09 84.080444 15.955 84.086159 0.381 84.089508 0.28 84.092094 0.142 85.028282 0.092 97.028564 0.08 98.096092 13.804 98.103577 0.162 107.072906 0.085 112.111786 1.093 123.080177 0.076 132.080414 0.08 138.127747 0.109 140.117371 0.459 140.143036 100.0 140.153259 1.799 140.162842 0.707 140.168427 0.935 140.176117 0.335 140.18306 0.171 140.190216 0.116 150.09111 0.483 173.52565 0.086 289.152527 0.144 289.227661 22.320999 END IONS BEGIN IONS TITLE=CCMSLIB00010149811 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149811 SCANS=20087 41.038544 0.346 42.033745 0.18 55.05407 0.249 56.049255 3.103 57.069664 2.67 67.053917 0.308 70.064789 1.356 79.020866 0.179 82.064728 0.17 83.073235 0.129 84.080444 22.820999 84.086159 0.545 84.089508 0.401 84.092094 0.203 98.096092 19.743 98.103577 0.232 107.072906 0.122 112.111786 1.564 123.080177 0.109 132.080414 0.114 138.127747 0.156 140.117233 0.414 140.143021 100.0 140.153687 1.682 140.162766 0.991 140.168335 0.847 140.176147 0.394 140.183029 0.176 150.090958 0.339 173.52565 0.122 END IONS BEGIN IONS TITLE=CCMSLIB00010149812 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149812 SCANS=20088 79.020905 0.194 84.080505 0.296 98.096161 0.505 140.117447 0.459 140.143082 100.0 140.152512 1.799 140.15448 0.401 140.163269 0.61 140.168671 0.935 140.176178 0.335 140.183075 0.171 140.190216 0.116 150.091187 0.483 289.227905 3.922 END IONS BEGIN IONS TITLE=CCMSLIB00010149813 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149813 SCANS=20089 79.020805 0.365 85.028282 0.154 97.028564 0.134 140.14296 100.0 140.154236 1.454 140.162521 1.188 140.168121 0.908 140.17598 0.385 140.18309 0.194 150.09108 0.355 289.152527 0.242 289.227631 37.478001 END IONS BEGIN IONS TITLE=CCMSLIB00010149814 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149814 SCANS=20090 56.049221 2.81 57.069687 2.566 70.064804 1.444 84.080437 21.993999 98.096092 20.554001 112.111809 1.586 140.143036 100.0 140.153564 1.815 140.168457 0.791 END IONS BEGIN IONS TITLE=CCMSLIB00010149815 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149815 SCANS=20091 84.0802 0.452 98.096077 0.601 140.142868 100.0 140.15448 1.708 140.162247 1.108 140.168365 0.89 150.091019 0.548 289.227478 5.097 END IONS BEGIN IONS TITLE=CCMSLIB00010149816 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149816 SCANS=20092 140.142929 100.0 140.154068 1.537 140.162552 1.097 140.168259 0.858 289.227661 50.380001 END IONS BEGIN IONS TITLE=CCMSLIB00010149817 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149817 SCANS=20093 44.022591 1.526 44.025028 2.259 53.700882 1.18 55.054016 19.650999 57.069702 2.409 65.038292 18.396999 69.06958 21.271 71.085213 1.787 79.054001 1.476 83.085159 1.827 86.096207 1.345 91.053917 8.152 93.033485 1.249 97.100952 7.076 107.048889 33.957001 111.043823 5.993 117.069702 1.77 119.049004 26.478001 120.044357 1.878 121.028214 89.792 121.038696 4.476 121.064819 1.63 123.0439 8.135 131.048965 11.674 133.064819 3.05 135.043976 7.492 145.064728 8.647 146.023712 1.98 149.70639 1.253 149.709167 2.481 149.712555 4.153 149.715546 4.441 149.71785 4.69 149.721222 3.355 149.723984 1.205 159.080338 1.396 163.062683 2.421 164.070679 8.525 165.054626 46.433998 165.070831 1.216 173.514542 1.011 173.517578 1.722 173.521301 2.155 173.524796 2.278 173.5271 1.983 173.531784 1.601 190.050034 6.891 215.143921 3.559 233.154297 7.1 283.084686 3.988 396.216919 100.0 483.321594 34.75 END IONS BEGIN IONS TITLE=CCMSLIB00010149818 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149818 SCANS=20094 44.022587 1.572 44.024994 2.262 53.700882 1.215 55.054016 20.239 57.069702 2.481 69.06958 21.908001 71.085213 1.841 79.054001 1.521 83.085159 1.882 91.053917 8.396 97.100952 7.288 107.048889 34.973999 117.069702 1.823 119.049004 27.271 120.044357 1.934 121.028259 92.480003 121.037216 2.157 121.064819 1.679 123.0439 8.379 131.048965 12.024 133.064819 3.141 135.043976 7.716 145.064728 8.906 146.023712 2.039 159.080338 1.438 163.062683 2.493 164.070679 8.78 165.054703 47.824001 165.070831 1.253 173.514542 1.041 173.517212 1.385 173.52092 1.968 173.524277 2.346 190.050034 7.097 215.143921 3.665 233.154297 7.313 283.084686 4.107 396.21698 100.0 483.321594 35.790001 END IONS BEGIN IONS TITLE=CCMSLIB00010149819 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149819 SCANS=20095 55.054016 21.885 57.069702 2.683 69.06958 23.688999 71.085213 1.991 79.054001 1.644 83.085159 2.035 91.053917 9.079 97.100952 7.881 107.048889 37.818001 117.069702 1.972 119.049004 29.489 120.044357 2.091 121.028259 100.0 121.037216 2.332 121.064819 1.815 123.0439 9.06 131.048965 13.001 133.064819 3.397 135.043976 8.343 145.064728 9.63 146.023712 2.205 159.080338 1.554 163.062683 2.696 164.070679 9.494 165.054779 51.713001 165.070831 1.354 173.516953 1.498 173.52504 2.537 190.050034 7.675 215.143921 3.963 233.154297 7.907 283.084686 4.441 396.218048 3.228 END IONS BEGIN IONS TITLE=CCMSLIB00010149820 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149820 SCANS=20096 44.022587 1.572 44.024994 2.262 165.05423 7.558 173.514542 1.041 173.517487 1.329 173.520615 1.968 396.216888 100.0 483.321411 6.844 END IONS BEGIN IONS TITLE=CCMSLIB00010149821 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149821 SCANS=20097 53.700882 3.27 173.521255 5.02 173.523376 5.354 396.217194 100.0 483.321625 96.338997 END IONS BEGIN IONS TITLE=CCMSLIB00010149822 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149822 SCANS=20098 55.054008 21.885 57.069649 2.683 69.069557 23.688999 71.085213 1.991 79.054001 1.644 83.085159 2.035 91.053902 9.079 97.100922 7.881 107.048874 37.818001 117.069702 1.972 119.049004 29.489 120.044228 2.091 121.028244 100.0 121.037216 2.332 121.064819 1.815 123.043861 9.06 131.04895 13.001 133.064713 3.397 135.043945 8.343 145.064789 9.63 146.023712 2.205 159.080261 1.526 163.062744 2.696 164.070663 9.494 165.054794 51.713001 173.525299 2.26 190.050034 7.675 215.143906 3.963 233.154266 7.907 283.084625 4.441 396.218384 3.228 END IONS BEGIN IONS TITLE=CCMSLIB00010149823 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149823 SCANS=20099 44.022587 1.572 44.024994 2.262 165.054169 7.558 173.520615 1.968 396.216797 100.0 483.320923 6.844 END IONS BEGIN IONS TITLE=CCMSLIB00010149824 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149824 SCANS=20100 53.700882 3.27 396.216888 100.0 483.321045 96.338997 END IONS BEGIN IONS TITLE=CCMSLIB00010149825 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149825 SCANS=20101 42.033813 0.088 45.267372 0.161 45.269962 0.258 50.015076 0.482 51.022884 4.139 52.030701 0.064 53.038513 0.408 57.934559 0.162 61.007195 0.034 62.01498 0.085 63.022816 0.118 65.038445 0.231 67.054146 0.035 74.014946 0.759 75.022781 4.002 75.02523 0.041 76.018028 0.079 76.030602 0.594 77.038422 1.939 78.033684 0.076 78.046257 0.046 81.033379 0.04 86.014915 0.148 87.022758 0.318 91.05407 1.352 92.049454 0.028 95.048988 6.357 95.051979 0.094 96.044212 0.111 98.014946 0.628 99.022766 0.342 100.018036 0.054 100.030586 0.188 101.0028 0.094 101.038445 0.357 102.033669 0.2 102.046249 0.1 102.99855 0.094 103.041565 0.041 103.054047 0.192 105.044556 0.945 111.022774 0.034 115.05407 1.076 116.061958 0.111 116.971573 0.154 117.057053 0.166 117.069725 1.083 118.064995 0.046 119.048988 1.266 120.044243 0.096 125.038399 0.457 126.033676 0.045 126.046196 4.59 126.051521 0.039 127.041473 0.21 127.054008 7.335 127.056297 0.072 127.059525 0.064 127.06324 0.073 128.046555 0.035 128.049271 4.107 128.051544 0.038 128.061844 0.057 129.044525 1.107 129.057007 0.31 130.039795 0.14 130.064606 0.119 140.049744 0.082 141.057037 0.431 142.052383 0.287 143.048904 0.137 144.044434 0.035 144.056946 0.047 145.064606 6.22 146.05986 0.795 149.713867 0.07 149.715881 0.102 149.719696 0.032 151.041443 0.139 152.049301 0.658 153.044693 0.222 153.057114 2.448 154.035538 0.136 154.039932 0.053 154.052948 0.136 154.055389 0.041 154.057449 0.167 154.06485 31.367001 154.06778 0.552 154.071838 0.272 154.07431 0.1 154.076355 0.445 154.078659 0.051 154.087479 0.191 154.094147 0.191 154.102798 0.088 155.06012 4.609 155.072357 0.075 166.052673 0.1 170.060013 1.021 179.041962 0.065 179.060333 5.275 180.068176 0.937 181.016663 0.081 181.027298 0.217 181.038101 0.673 181.046661 0.387 181.075943 100.0 181.10582 0.634 181.113419 0.744 181.124283 0.254 181.135056 0.152 185.047226 0.074 END IONS BEGIN IONS TITLE=CCMSLIB00010149826 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149826 SCANS=20102 45.267372 0.161 45.269962 0.258 51.022858 0.173 53.038315 0.124 57.934559 0.162 75.022888 0.133 77.038322 0.437 78.033699 0.076 91.053925 0.332 95.04882 2.138 96.044121 0.111 101.0028 0.094 101.038483 0.232 102.99855 0.094 103.053909 0.192 105.044395 0.452 115.053902 0.105 116.971573 0.154 117.057053 0.166 117.069672 0.26 119.048851 0.629 125.0383 0.21 126.046104 1.373 127.053902 6.809 127.06324 0.073 128.049179 3.239 129.044388 0.712 129.056946 0.31 130.064484 0.119 140.049744 0.082 141.057037 0.431 142.052383 0.287 143.048447 0.083 145.064545 6.22 146.059845 0.795 152.049347 0.658 153.045166 0.163 153.057083 2.236 154.035538 0.136 154.064758 25.223 154.076462 0.445 154.087479 0.191 154.094147 0.191 154.102798 0.088 155.060074 4.609 155.072357 0.075 166.052673 0.1 170.060013 1.021 179.041962 0.065 179.060333 5.275 180.068176 0.937 181.016663 0.081 181.027298 0.217 181.038101 0.673 181.046661 0.387 181.075943 100.0 181.10582 0.634 181.113419 0.744 181.124283 0.254 181.135056 0.152 185.047226 0.074 END IONS BEGIN IONS TITLE=CCMSLIB00010149827 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149827 SCANS=20103 45.267365 0.156 45.26997 0.236 57.934532 0.2 95.048767 0.247 103.053963 0.109 105.044426 0.086 117.05703 0.113 117.069969 0.142 126.046112 0.229 127.053841 2.499 128.049103 1.096 129.043976 0.089 129.056961 0.137 141.0569 0.188 142.05217 0.168 145.064438 3.119 146.059753 0.401 152.0495 0.099 153.056961 0.78 154.064697 27.778999 154.076828 0.478 154.087296 0.221 154.094177 0.241 155.059998 2.925 170.059998 0.351 179.041962 0.101 179.060226 5.084 180.068069 1.28 181.026886 0.166 181.038086 0.55 181.07579 100.0 181.105515 0.872 181.113312 0.896 181.123932 0.318 181.135086 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010149828 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149828 SCANS=20104 45.267376 0.161 45.269958 0.258 101.0028 0.094 102.99855 0.094 116.971573 0.154 180.068268 0.132 181.016663 0.081 181.027496 0.217 181.038116 0.673 181.046661 0.387 181.076035 100.0 181.106064 0.634 181.113495 0.744 181.12471 0.254 181.13504 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010149829 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149829 SCANS=20105 51.022858 0.685 53.038315 0.493 57.934578 0.64 75.022888 0.526 77.038322 1.731 78.033699 0.302 91.053925 1.316 95.04882 8.476 96.044121 0.438 101.038483 0.921 103.053894 0.76 105.044395 1.791 115.053902 0.415 117.057068 0.656 117.069565 1.03 119.048851 2.492 125.0383 0.834 126.046104 5.444 127.053917 26.993999 127.06324 0.29 128.049179 12.842 129.044418 2.823 129.056946 1.229 130.064484 0.473 140.049744 0.326 141.057068 1.709 142.05246 1.136 143.048447 0.331 145.064575 24.660999 146.059875 3.154 152.049332 2.608 153.045166 0.645 153.057114 8.865 154.035538 0.538 154.064819 100.0 154.076202 1.764 154.087616 0.758 154.094116 0.758 154.102798 0.348 155.06012 18.275 155.072357 0.297 166.052673 0.397 170.060028 4.049 179.06041 20.912001 180.068253 3.715 181.075989 97.469002 181.105957 0.709 181.113403 0.786 181.123825 0.287 185.047226 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010149830 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149830 SCANS=20106 45.267365 0.156 45.26997 0.236 57.9347 0.106 95.048767 0.247 103.053963 0.109 105.044426 0.086 117.05703 0.113 117.069969 0.142 126.046112 0.229 127.053848 2.499 128.049103 1.096 129.043976 0.089 129.056961 0.137 141.0569 0.188 142.05217 0.168 145.064453 3.119 146.059753 0.401 152.0495 0.099 153.056961 0.78 154.064697 27.778999 154.076828 0.478 154.087296 0.221 154.094177 0.241 155.060013 2.925 170.059998 0.351 179.041962 0.101 179.060242 5.084 180.06813 1.28 181.026886 0.166 181.038086 0.55 181.07579 100.0 181.105515 0.872 181.113312 0.896 181.123932 0.318 181.135086 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010149831 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149831 SCANS=20107 45.267376 0.161 45.269958 0.258 101.002724 0.094 102.998466 0.094 180.068268 0.132 181.016663 0.081 181.027496 0.217 181.038116 0.673 181.046661 0.387 181.07605 100.0 181.106064 0.634 181.113541 0.744 181.12471 0.254 181.13504 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010149832 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149832 SCANS=20108 51.022858 0.685 53.038315 0.493 57.934605 0.285 75.022888 0.526 77.038322 1.731 78.033699 0.302 91.053925 1.316 95.04882 8.476 96.044121 0.438 101.038483 0.921 103.053894 0.76 105.044395 1.791 115.053902 0.415 117.057068 0.656 117.069565 1.03 119.048851 2.492 125.0383 0.834 126.046112 5.444 127.053925 26.993999 127.06324 0.29 128.049194 12.842 129.044434 2.823 129.056946 1.229 130.064484 0.473 140.049744 0.326 141.057068 1.709 142.05246 1.136 143.048447 0.331 145.064575 24.660999 146.05986 3.154 152.049316 2.608 153.045166 0.645 153.057114 8.865 154.035538 0.538 154.064819 100.0 154.076202 1.764 154.087616 0.758 154.094116 0.758 154.102798 0.348 155.06012 18.275 155.072357 0.297 166.052673 0.397 170.060059 4.049 179.060425 20.912001 180.068268 3.715 181.075989 97.469002 181.105957 0.709 181.113403 0.786 181.123825 0.287 185.047226 0.292 END IONS BEGIN IONS TITLE=CCMSLIB00010149833 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149833 SCANS=20109 41.026016 0.158 41.038597 0.085 42.03384 0.624 42.505344 0.086 42.507637 0.137 43.01791 0.03 43.041695 0.028 44.049511 0.034 44.979263 0.106 45.974586 2.674 45.987095 0.153 46.98243 0.201 46.994907 0.491 47.966454 0.137 47.982903 0.031 48.990665 0.149 50.015099 0.134 51.022896 6.298 52.018135 0.061 53.038532 2.731 54.033783 1.385 55.017799 1.172 56.049435 0.122 57.934635 0.118 58.932537 0.184 59.93008 0.322 59.940357 0.04 60.930458 0.035 61.010452 0.339 61.927608 0.164 62.015064 0.064 62.018291 0.966 62.989689 0.696 63.006241 0.083 63.022827 3.432 63.982456 0.031 63.985012 23.073 63.98856 0.333 63.99268 0.11 63.997414 0.082 64.014076 0.225 64.030663 0.108 64.985474 0.114 65.038498 0.399 66.03373 0.269 66.046295 0.363 67.041527 2.947 67.04364 0.04 67.054108 0.054 73.955956 0.061 74.927429 0.086 75.935204 0.253 76.932808 0.028 77.038445 17.323999 77.04081 0.187 77.94059 0.046 77.950867 0.051 78.0131 0.699 78.033707 0.494 78.046295 0.308 78.930382 0.048 79.017784 0.062 79.020935 1.043 79.05407 12.585 79.05616 0.239 79.058922 0.115 79.061981 0.109 79.064674 0.084 80.008873 0.113 80.024361 0.046 80.049339 1.63 81.016747 0.242 81.033333 0.315 89.038445 2.042 90.046432 0.461 91.041519 0.601 91.912201 0.089 93.908257 0.027 93.945663 0.12 95.045395 0.076 95.048996 14.956 95.051826 0.232 95.05529 0.08 95.059624 0.098 96.04425 0.492 97.053329 0.039 104.04937 0.269 104.910042 0.029 104.920105 0.049 105.044579 2.362 105.05719 0.086 106.050148 0.055 106.053543 0.056 106.056023 0.188 106.060028 0.288 106.062538 0.201 106.064941 100.0 106.06826 1.328 106.07045 0.367 106.073051 0.647 106.075279 0.084 106.077499 0.67 106.081352 0.424 106.086319 0.175 106.090675 0.091 106.096062 0.058 107.045349 0.097 107.048958 24.606001 107.051674 0.355 107.056473 0.253 107.061882 0.183 107.065491 0.123 107.923874 0.028 109.922867 0.036 116.485077 0.092 116.983864 0.034 117.483032 0.092 117.9823 0.041 118.065094 0.046 119.90712 0.189 121.903107 0.044 122.930672 0.036 125.490227 0.443 125.989372 0.135 125.992111 0.038 126.488251 0.413 126.987617 0.171 134.994553 0.095 135.495163 0.057 135.992889 0.092 137.917847 0.267 138.915497 0.036 138.975113 0.089 139.913528 0.067 139.923203 0.069 139.9729 0.131 140.931229 0.054 142.928864 0.03 145.987488 0.304 146.486847 0.212 146.986176 0.097 147.484695 0.547 147.980301 0.14 147.983078 0.315 148.97818 0.384 149.477234 0.11 149.715424 0.093 149.71785 0.04 152.941299 0.242 153.948975 0.247 153.959091 0.106 154.936996 0.073 154.946487 0.103 154.992828 0.446 155.492035 0.238 155.928604 0.069 155.944839 0.083 155.954407 0.279 155.99115 0.144 156.490112 0.772 156.943863 0.054 156.954636 0.051 156.989304 0.428 157.488388 0.093 157.951843 0.142 169.982605 0.089 169.992126 0.275 170.026764 60.556999 170.041138 1.016 170.053436 0.675 170.060669 0.524 170.070724 0.206 170.079834 0.093 170.952026 0.156 171.959778 0.342 172.947845 0.029 172.957611 0.098 173.522964 0.09 173.525818 0.03 173.956268 0.105 174.954681 0.086 187.053329 4.044 187.069992 0.062 202.931763 0.03 215.958069 0.077 217.954758 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010149834 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149834 SCANS=20110 42.033665 0.139 42.505344 0.142 42.507637 0.225 44.979195 0.164 45.974449 0.93 45.987041 0.252 46.994808 0.778 48.990578 0.246 51.022823 0.334 53.038361 0.65 55.017597 0.346 57.93457 0.195 58.932426 0.224 59.929962 0.496 61.010349 0.523 61.927483 0.271 62.018173 0.977 62.989613 1.149 63.0061 0.135 63.984859 18.261 63.988724 0.551 63.99268 0.182 63.997414 0.135 64.013969 0.313 64.98539 0.189 66.046043 0.144 67.041336 0.356 74.927406 0.088 75.935051 0.209 77.038216 1.892 78.013023 1.155 78.033569 0.165 78.046181 0.109 79.020844 1.722 79.053833 10.316 79.05938 0.191 79.061981 0.18 79.064674 0.138 80.008774 0.186 80.049095 0.723 81.016663 0.4 81.033058 0.149 89.038185 0.602 90.046837 0.188 91.041077 0.094 91.91201 0.131 93.945633 0.198 95.048759 10.762 95.055862 0.131 95.059624 0.162 96.043999 0.48 104.0494 0.088 105.044373 2.146 105.057144 0.115 106.055595 0.31 106.064713 76.82 106.072815 1.069 106.077545 1.107 106.081253 0.7 106.086365 0.289 106.090965 0.15 106.096062 0.096 107.048782 21.790001 107.056618 0.417 107.061882 0.302 107.065491 0.202 116.48513 0.144 119.906761 0.136 125.490158 0.66 125.989487 0.223 126.488274 0.638 126.987671 0.282 134.994553 0.157 135.495163 0.094 135.992889 0.152 137.917755 0.215 138.975113 0.147 139.923294 0.115 139.972916 0.216 145.987488 0.502 146.486847 0.35 146.986176 0.161 147.48468 0.903 147.980362 0.231 147.983078 0.52 148.978195 0.635 149.477234 0.182 153.948776 0.248 153.959045 0.174 154.946106 0.107 154.992828 0.737 155.492035 0.394 155.928894 0.114 155.954224 0.257 155.99115 0.238 156.490128 1.274 156.943192 0.09 156.989304 0.707 157.488388 0.154 157.951752 0.234 169.982605 0.147 169.992126 0.454 170.026749 100.0 170.041138 1.677 170.053436 1.114 170.060669 0.865 170.070724 0.339 170.079834 0.153 170.952057 0.258 171.959793 0.566 172.957779 0.163 173.522736 0.149 173.956757 0.173 174.954681 0.142 187.053329 6.678 187.069992 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010149835 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149835 SCANS=20111 42.505348 0.138 42.50766 0.226 61.010426 0.336 62.018192 1.129 62.98967 0.552 63.985008 1.169 64.014038 0.332 78.013077 1.529 79.020889 2.279 80.008881 0.246 81.016663 0.53 90.047424 0.207 106.055641 0.41 106.064766 98.417 106.072571 1.397 106.077591 1.327 106.081314 0.907 106.086418 0.363 106.091003 0.184 107.048851 13.445 107.056564 0.209 125.490219 0.873 125.989464 0.295 126.488304 0.845 126.987892 0.284 134.994553 0.207 135.495163 0.124 135.992889 0.201 147.980362 0.306 148.978378 0.84 153.94902 0.232 154.946106 0.142 154.993057 0.427 155.492157 0.324 155.954208 0.34 155.99144 0.159 156.490387 0.729 156.943192 0.119 156.98941 0.581 157.95163 0.31 169.982605 0.195 170.026886 100.0 170.053665 0.884 170.060928 0.829 170.070999 0.246 170.07991 0.154 170.952057 0.342 171.95993 0.749 172.958069 0.215 173.522736 0.197 173.956757 0.229 174.954681 0.188 187.053589 2.035 END IONS BEGIN IONS TITLE=CCMSLIB00010149836 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149836 SCANS=20112 42.033665 0.182 44.979195 0.214 45.974449 1.21 45.987041 0.328 46.994808 1.013 48.990578 0.32 51.022823 0.434 53.038361 0.847 55.017597 0.45 57.93457 0.253 58.932426 0.292 59.929962 0.646 61.01033 0.681 61.927483 0.353 62.018177 1.272 62.989616 1.496 63.0061 0.176 63.984844 23.771999 63.988724 0.717 63.990704 0.452 63.99268 0.236 63.997414 0.176 64.013893 0.408 64.98539 0.246 66.046043 0.187 67.041336 0.463 74.927406 0.114 75.935051 0.272 77.038216 2.463 78.013039 0.614 78.033569 0.215 78.046181 0.142 79.021004 0.172 79.053833 13.428 79.05938 0.248 79.061981 0.234 79.064674 0.18 80.049095 0.942 81.033058 0.194 89.038185 0.783 90.045868 0.245 91.041077 0.123 91.91201 0.171 93.945633 0.258 95.048759 14.009 95.055862 0.171 95.059624 0.211 96.043999 0.624 104.0494 0.115 105.044373 2.793 105.057144 0.149 106.055542 0.329 106.064697 100.0 106.072838 1.392 106.077538 1.441 106.08123 0.912 106.086418 0.376 106.090927 0.196 106.096062 0.125 107.048759 28.365 107.056641 0.543 107.061882 0.393 107.065491 0.263 119.906761 0.177 137.917755 0.281 139.923294 0.149 153.959045 0.227 155.928894 0.148 155.954254 0.257 157.95192 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010149837 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149837 SCANS=20113 42.505341 0.142 42.507618 0.225 61.010284 0.117 62.018116 0.395 62.989429 0.167 63.985233 0.301 64.014 0.155 78.012939 0.87 79.02076 1.185 80.008652 0.154 81.016655 0.252 90.047333 0.179 106.064629 38.966999 106.073219 0.583 106.077484 0.645 106.081177 0.379 106.086189 0.171 107.048714 4.231 116.48513 0.144 125.490044 0.36 125.989517 0.18 126.488235 0.526 126.987503 0.282 138.975113 0.147 139.972916 0.216 145.987488 0.502 146.486847 0.35 146.986176 0.161 147.48468 0.903 147.983078 0.52 148.977997 0.612 149.477234 0.182 153.948593 0.248 154.992722 0.737 155.491959 0.394 155.990997 0.238 156.490005 1.274 156.989227 0.707 157.488388 0.154 157.951736 0.1 169.992126 0.454 170.026642 100.0 170.041138 1.677 170.053299 1.114 170.060471 0.865 170.070572 0.339 170.079788 0.153 171.959503 0.27 172.957397 0.123 187.053268 6.678 187.069992 0.102 END IONS BEGIN IONS TITLE=CCMSLIB00010149838 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149838 SCANS=20114 42.033699 1.337 43.041557 0.092 44.046795 0.368 44.049301 54.255001 44.051601 1.927 44.053837 0.562 44.05645 0.129 59.060112 0.939 63.503918 0.173 63.508202 0.244 64.018127 0.046 69.044373 0.75 69.974525 0.038 73.979004 0.046 89.013298 0.042 92.012878 0.047 97.979118 0.074 107.990166 0.042 117.031914 0.035 132.985321 0.06 133.993103 0.118 148.00885 0.075 149.003845 0.035 149.712357 0.088 149.715012 0.162 149.718674 0.096 151.019562 0.162 155.966827 0.037 156.96196 0.203 168.962051 0.281 173.522156 0.061 173.525055 0.077 175.019684 0.123 182.977768 0.117 183.973007 0.301 185.988663 0.34 186.972641 0.266 195.972672 0.239 209.988617 1.018 210.983887 0.288 218.049515 0.177 237.000717 0.113 253.945145 0.204 253.963348 0.606 253.977173 0.519 254.026062 100.0 254.075958 0.572 254.088654 0.732 254.106583 0.252 254.125168 0.153 254.140137 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010149839 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149839 SCANS=20115 42.033699 1.337 43.041557 0.092 44.046795 0.368 44.049297 54.255001 44.051601 1.927 44.053837 0.562 44.05645 0.129 59.060112 0.939 63.503918 0.173 63.508202 0.244 69.044373 0.75 151.01915 0.117 156.961838 0.104 168.962082 0.281 173.52446 0.077 175.019547 0.123 182.977814 0.102 183.973007 0.301 185.988647 0.34 186.972641 0.266 195.972672 0.239 209.988647 1.018 210.983994 0.288 218.049515 0.177 237.000717 0.113 253.945145 0.204 253.963348 0.606 253.977173 0.519 254.026062 100.0 254.075958 0.572 254.088654 0.732 254.106583 0.252 254.125168 0.153 254.140137 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010149841 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149841 SCANS=20117 42.033699 2.465 43.041557 0.17 44.046795 0.679 44.049297 100.0 44.051598 3.552 44.053837 1.036 44.05645 0.238 59.060097 1.73 69.044388 1.382 151.01915 0.216 156.961838 0.192 168.962082 0.518 173.525177 0.142 175.019547 0.227 182.977814 0.189 183.973007 0.555 185.988647 0.627 186.972641 0.49 195.972672 0.441 209.988647 1.876 210.983994 0.53 218.049515 0.327 237.000717 0.209 254.02623 2.75 END IONS BEGIN IONS TITLE=CCMSLIB00010149842 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149842 SCANS=20118 44.049271 2.718 44.051628 0.138 59.060238 0.091 63.503918 0.173 63.508202 0.244 69.044312 0.142 253.945145 0.204 253.963348 0.606 253.977173 0.519 254.026062 100.0 254.075958 0.572 254.088654 0.732 254.106583 0.252 254.125168 0.153 254.140137 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010149843 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149843 SCANS=20119 42.033703 2.465 43.041557 0.17 44.046795 0.674 44.049305 100.0 44.051605 3.435 44.052681 2.744 44.053837 0.967 44.055115 0.439 44.05645 0.238 59.060112 1.618 69.044388 1.35 151.019302 0.216 156.961639 0.192 168.962051 0.518 173.525177 0.142 175.019302 0.197 182.977539 0.141 183.97316 0.555 185.988693 0.627 186.972839 0.49 195.972717 0.441 209.988678 1.735 210.98407 0.53 218.049698 0.327 254.026306 2.578 END IONS BEGIN IONS TITLE=CCMSLIB00010149844 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149844 SCANS=20120 44.049271 2.718 44.051628 0.138 59.060238 0.091 63.503918 0.173 63.508202 0.244 69.044312 0.142 253.945145 0.204 253.963348 0.606 253.977173 0.519 254.026062 100.0 254.075958 0.572 254.088654 0.732 254.106583 0.252 254.125168 0.153 254.140137 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010149845 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149845 SCANS=20121 41.026001 0.038 41.038605 3.302 42.03384 1.726 44.049477 0.445 51.022842 0.055 53.013386 0.112 53.038532 0.107 55.054165 2.76 56.049397 15.403 56.051491 0.067 57.069778 6.474 65.038506 0.147 67.054085 1.082 68.049347 0.143 69.057159 0.158 69.06974 0.554 70.064964 2.469 77.038391 0.086 79.054047 0.129 82.064957 0.52 83.072838 0.156 84.080559 29.808001 84.082939 0.485 84.086174 0.315 84.089424 0.245 84.092125 0.187 95.048981 0.099 96.08062 0.126 98.094246 0.054 98.09623 18.694 98.099159 0.277 98.10276 0.226 98.110962 0.149 103.054016 0.043 105.069702 0.263 106.064934 0.557 107.072777 0.466 112.111862 1.189 117.057083 0.092 122.096306 0.078 123.080353 0.082 132.080383 0.138 138.127487 0.104 140.117447 0.301 140.1241 0.054 140.12944 0.071 140.131516 0.083 140.13678 0.52 140.143097 100.0 140.145508 1.422 140.149429 0.84 140.153702 1.382 140.158783 0.091 140.162704 1.166 140.168381 0.824 140.175812 0.365 140.183319 0.19 140.190125 0.117 149.713394 0.099 149.7155 0.135 149.718948 0.067 150.091125 0.693 173.518265 0.071 173.520615 0.129 173.522644 0.068 173.525284 0.076 173.528046 0.082 289.152527 0.131 289.22757 21.808001 END IONS BEGIN IONS TITLE=CCMSLIB00010149846 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149846 SCANS=20122 41.038574 0.217 42.033791 0.108 55.054035 0.201 56.049263 2.237 57.069649 1.917 67.05394 0.212 70.064796 1.043 82.064766 0.097 84.080406 16.389999 84.086159 0.315 84.089424 0.245 84.092125 0.187 98.096085 13.858 98.102882 0.226 98.110962 0.149 107.072716 0.101 112.111771 1.189 122.096352 0.078 132.079971 0.077 138.127243 0.104 140.117447 0.301 140.142975 100.0 140.153748 1.382 140.162628 1.166 140.168381 0.824 140.175812 0.365 140.183319 0.19 140.190125 0.117 150.090958 0.533 173.518265 0.071 173.520615 0.129 173.528046 0.082 289.152527 0.131 289.22757 21.808001 END IONS BEGIN IONS TITLE=CCMSLIB00010149847 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149847 SCANS=20123 140.142975 69.238998 173.528046 5.39 289.227692 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149848 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149848 SCANS=20124 41.038574 0.314 42.033791 0.157 55.054035 0.291 56.049263 3.243 57.069649 2.779 67.05394 0.308 70.064796 1.512 82.064766 0.141 84.080406 23.757 84.086159 0.456 84.089424 0.355 84.092125 0.27 98.096085 20.087 98.102882 0.327 98.110962 0.216 107.072716 0.146 112.111786 1.723 122.096352 0.113 132.079971 0.112 138.127243 0.151 140.117447 0.436 140.143051 100.0 140.153214 1.602 140.162827 0.858 140.168716 0.81 140.175858 0.343 140.183304 0.213 150.091064 0.287 173.518265 0.104 END IONS BEGIN IONS TITLE=CCMSLIB00010149849 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149849 SCANS=20125 84.080406 0.379 98.096046 0.681 112.111565 0.077 140.14296 100.0 140.153976 1.382 140.162613 1.166 140.168381 0.824 140.175735 0.365 140.183441 0.19 140.190125 0.117 150.090988 0.533 289.2276 3.946 END IONS BEGIN IONS TITLE=CCMSLIB00010149850 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149850 SCANS=20126 98.096008 0.172 140.142899 100.0 140.154144 1.248 140.162521 1.368 140.167999 0.871 140.175903 0.359 140.183136 0.199 150.09082 0.386 173.520615 0.213 289.152527 0.218 289.227539 36.196999 END IONS BEGIN IONS TITLE=CCMSLIB00010149851 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149851 SCANS=20127 41.038574 0.314 42.033791 0.157 55.054035 0.291 56.049263 3.243 57.069645 2.779 67.05394 0.308 70.064796 1.512 82.064766 0.141 84.080406 23.757 84.086159 0.456 84.089424 0.355 84.092125 0.27 98.096085 20.087 98.102882 0.327 98.110962 0.216 107.072716 0.146 112.111786 1.723 122.096352 0.113 132.079971 0.112 138.127243 0.151 140.117447 0.436 140.143051 100.0 140.153214 1.602 140.162827 0.858 140.168716 0.81 140.175858 0.343 140.183304 0.213 150.091064 0.287 END IONS BEGIN IONS TITLE=CCMSLIB00010149852 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149852 SCANS=20128 140.14296 100.0 173.520615 4.455 289.22757 33.950001 END IONS BEGIN IONS TITLE=CCMSLIB00010149853 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149853 SCANS=20129 44.024372 2.292 55.05394 5.664 57.069599 1.045 65.03846 7.385 69.069489 6.568 91.053848 2.113 93.033394 0.501 97.100815 2.233 107.048775 9.089 111.043907 2.916 119.048813 7.804 120.044357 0.428 121.018082 0.731 121.028152 27.492001 121.039482 1.954 123.043694 2.398 131.048965 3.2 133.064545 0.812 135.043915 2.115 145.064667 2.603 146.023148 0.778 149.698898 0.336 149.704193 0.628 149.710007 1.095 149.712967 0.521 149.715439 2.722 149.718216 0.82 149.722763 1.066 149.728836 0.618 163.062408 0.802 164.070465 2.687 165.054474 13.062 173.514969 0.681 173.518219 0.964 173.52182 1.332 173.524109 1.383 173.526901 0.564 173.530807 1.017 190.049911 2.392 215.143036 1.083 233.154053 1.922 283.084961 1.256 396.216431 100.0 483.321198 13.174 END IONS BEGIN IONS TITLE=CCMSLIB00010149854 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149854 SCANS=20130 44.02496 2.251 55.05394 14.655 57.069599 2.704 69.069489 16.993 91.053848 5.467 97.100815 5.776 107.048775 23.514999 119.048813 20.191999 121.018082 1.892 121.028061 71.128998 123.043694 6.205 131.048965 8.278 133.064545 2.102 135.043915 5.471 145.064667 6.734 146.023148 2.013 163.062408 2.075 164.070465 6.953 165.054474 33.794998 173.514969 1.762 173.518219 2.494 173.522171 3.446 173.524796 3.579 173.530807 2.632 190.049911 6.189 215.143036 2.803 233.154053 4.972 283.084961 3.251 396.216766 100.0 483.321198 34.083 END IONS BEGIN IONS TITLE=CCMSLIB00010149855 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149855 SCANS=20131 55.05394 20.604 57.069599 3.801 69.069489 23.889999 91.053848 7.686 97.100815 8.121 107.048775 33.058998 119.048813 28.388 121.018082 2.66 121.028061 100.0 123.043694 8.724 131.048965 11.639 133.064545 2.955 135.043915 7.692 145.064667 9.467 146.023148 2.83 163.062408 2.918 164.070465 9.775 165.054565 47.512001 173.51474 2.478 173.522171 4.844 190.049911 8.701 215.143036 3.94 233.154053 6.99 283.084961 4.57 396.218781 3.197 END IONS BEGIN IONS TITLE=CCMSLIB00010149856 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149856 SCANS=20132 44.02496 2.251 165.054047 7.086 173.525055 3.579 173.530807 2.632 396.216675 100.0 483.321228 5.402 END IONS BEGIN IONS TITLE=CCMSLIB00010149857 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149857 SCANS=20133 173.515213 3.715 173.518219 5.61 173.524506 7.629 396.216888 100.0 483.321198 76.662003 END IONS BEGIN IONS TITLE=CCMSLIB00010149858 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149858 SCANS=20134 55.05394 20.604 57.069622 2.5 69.069473 23.889999 91.053825 6.534 97.100853 7.914 107.048759 33.058998 119.048798 28.388 121.018082 2.66 121.028053 100.0 123.043678 8.724 131.048996 11.314 133.064545 2.955 135.043808 5.877 145.064667 9.251 146.023178 2.83 163.062408 2.918 164.070404 9.775 165.05455 41.661999 173.521072 3.925 190.050034 6.723 215.142929 3.94 233.153915 6.885 283.084747 4.57 END IONS BEGIN IONS TITLE=CCMSLIB00010149859 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149859 SCANS=20135 44.02496 2.251 165.054016 7.086 173.531128 2.604 396.216614 100.0 483.321075 5.402 END IONS BEGIN IONS TITLE=CCMSLIB00010149860 PEPMASS=483.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149860 SCANS=20136 173.518219 5.61 396.216644 100.0 483.320984 76.662003 END IONS BEGIN IONS TITLE=CCMSLIB00010149861 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149861 SCANS=20137 44.013054 0.259 48.565838 0.523 48.568684 0.5 57.013477 0.256 63.015965 0.248 63.022923 0.53 65.038574 0.514 68.994637 6.199 69.992226 0.616 71.023903 0.386 78.046326 0.467 81.01342 0.146 83.029076 0.325 87.02282 0.169 89.038521 1.828 90.046333 0.832 91.054184 2.098 102.046356 2.866 107.02906 0.202 109.044785 1.084 113.038467 0.425 115.054184 1.039 116.049454 4.011 117.057297 1.966 127.054184 0.344 128.056427 0.323 128.062012 40.25 128.066788 0.316 129.069702 0.166 130.04129 1.238 131.04921 0.238 133.038925 0.19 133.044769 25.438 133.047394 0.288 134.059998 3.614 137.038467 0.182 139.054214 9.355 140.049469 1.272 140.062073 1.499 145.064758 0.375 149.6996 0.172 149.705704 0.369 149.710938 0.53 149.713806 1.007 149.716339 1.086 149.718689 0.366 149.723358 0.469 149.729431 0.323 149.735641 0.167 152.061996 0.503 154.065109 3.586 155.049103 0.899 155.060379 0.218 155.072906 2.398 156.056946 2.482 156.080811 0.333 157.044861 0.368 157.064774 0.532 159.060455 17.08 161.038605 0.438 162.046448 0.658 163.054245 4.12 164.049515 0.289 164.062073 1.787 165.069946 12.417 166.065201 3.935 166.077805 0.804 167.06041 0.216 167.073029 9.005 168.080765 0.201 173.518051 0.397 173.522369 0.53 173.525223 0.604 173.531372 0.375 175.036697 2.775 177.051208 0.315 177.057571 0.308 180.080887 3.84 181.088669 12.629 182.060211 0.568 183.060547 0.332 183.067917 1.683 183.080505 0.296 184.075912 0.685 186.07132 0.175 188.049377 0.174 190.065216 1.944 191.072998 6.346 192.075577 0.143 192.080841 7.597 193.076248 0.174 193.088684 10.962 199.036621 11.461 208.075851 1.854 209.08371 1.792 211.079483 0.187 212.044418 0.177 212.08725 0.31 225.039246 0.317 225.042404 0.201 225.047607 0.608 225.052414 41.544998 225.065292 0.249 237.039871 0.203 238.066544 1.042 249.052048 0.2 251.055893 1.069 251.06781 0.403 252.001907 0.676 252.013733 0.392 252.043167 0.234 252.047577 0.699 252.050644 0.537 252.063141 100.0 252.075424 0.586 252.078491 0.738 252.112778 0.48 252.125092 0.746 253.071014 4.479 258.072418 0.277 266.07901 1.001 268.058807 2.396 277.071228 3.061 278.007019 0.417 278.052765 0.392 278.060944 0.416 278.064362 0.27 278.078979 56.077 278.09317 0.225 278.096649 0.335 278.101746 0.167 279.086487 2.968 280.09549 0.665 282.074432 0.471 290.079895 0.437 293.089752 0.629 294.074249 1.444 305.090973 0.551 332.100403 1.029 362.109924 0.405 407.096375 4.903 437.106659 27.174999 END IONS BEGIN IONS TITLE=CCMSLIB00010149862 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149862 SCANS=20138 44.013054 0.286 48.565838 0.577 48.568684 0.552 69.992226 0.68 71.023903 0.426 91.054054 0.842 116.049477 1.169 117.057838 0.316 128.061996 1.078 133.044647 1.993 134.059937 2.047 139.054199 1.205 154.06485 0.339 155.072906 1.02 156.057098 0.592 159.060486 5.609 165.070007 5.317 166.065155 4.081 167.073059 7.164 173.518051 0.438 173.525436 0.654 173.531372 0.414 175.036972 0.6 180.081223 0.322 181.088791 2.317 183.06781 1.236 184.07608 0.584 190.065369 0.287 191.073151 2.993 192.080994 7.212 193.088913 5.858 199.036865 1.406 209.083801 1.978 212.087463 0.326 225.052734 34.005001 238.066757 1.149 251.057129 0.953 252.001907 0.746 252.013733 0.433 252.063309 100.0 252.112778 0.529 252.125092 0.823 253.071121 4.943 258.072144 0.306 266.07901 1.105 268.058807 2.644 277.071747 1.77 278.007019 0.46 278.052765 0.432 278.079224 58.625 279.086487 3.275 280.09549 0.733 282.074432 0.52 290.079895 0.483 293.089752 0.695 294.074249 1.594 305.090973 0.608 332.100403 1.135 362.109924 0.446 407.096405 5.411 437.106659 29.99 END IONS BEGIN IONS TITLE=CCMSLIB00010149863 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149863 SCANS=20139 44.013054 0.286 69.992226 0.68 71.023903 0.426 91.054054 0.842 116.049477 1.169 117.057838 0.316 128.061996 1.078 133.044647 1.993 134.059937 2.047 139.054199 1.205 154.06485 0.339 155.072906 1.02 156.057098 0.592 159.060486 5.609 165.070007 5.317 166.065155 4.081 167.073059 7.164 173.518051 0.438 175.036972 0.6 180.081223 0.322 181.088791 2.317 183.06781 1.236 184.07608 0.584 190.065369 0.287 191.073151 2.993 192.080994 7.212 193.088913 5.858 199.036865 1.406 209.083801 1.978 212.087463 0.326 225.052734 34.005001 238.066757 1.149 251.057129 0.953 252.002136 0.746 252.063614 100.0 252.113251 0.411 252.125137 0.666 253.071304 4.943 258.072144 0.306 266.079376 1.105 268.059052 2.644 277.071747 1.77 278.052765 0.432 278.079712 29.756001 279.08609 0.506 280.09549 0.733 290.0802 0.332 294.073669 0.508 305.090973 0.608 332.099792 0.494 END IONS BEGIN IONS TITLE=CCMSLIB00010149864 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149864 SCANS=20140 173.525604 0.571 173.531311 0.432 252.001602 0.616 252.013733 0.452 252.063065 100.0 252.112411 0.552 252.125061 0.858 253.070679 1.912 266.078583 0.929 268.058502 0.944 278.007019 0.48 278.079071 61.119999 279.086761 3.414 282.074432 0.542 290.079681 0.503 293.089752 0.724 294.074585 1.661 332.100647 1.184 362.109924 0.465 407.09671 4.913 437.106842 8.425 END IONS BEGIN IONS TITLE=CCMSLIB00010149865 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149865 SCANS=20141 48.565838 1.924 48.568684 1.84 173.525284 2.18 173.531448 1.317 252.062988 94.705002 253.070984 1.187 268.058075 1.935 278.078979 55.582001 279.085449 2.337 294.073822 2.182 407.096161 18.042999 437.106628 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149866 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149866 SCANS=20142 44.013054 0.286 69.992226 0.68 71.023903 0.426 91.054054 0.842 116.049477 1.169 117.057838 0.316 128.061996 1.078 133.044647 1.993 134.059937 2.047 139.054199 1.205 154.06485 0.339 155.072906 1.02 156.057098 0.592 159.060486 5.609 165.070007 5.317 166.065155 4.081 167.07309 7.164 173.51889 0.298 175.036972 0.6 180.081223 0.322 181.088791 2.317 183.06781 1.236 184.07608 0.584 190.065369 0.287 191.073151 2.993 192.080994 7.212 193.088913 5.858 199.036865 1.406 209.083801 1.978 212.087463 0.326 225.052734 34.005001 238.066757 1.149 251.057129 0.953 252.002136 0.746 252.063629 100.0 252.113251 0.411 252.125137 0.666 253.071304 4.943 258.072144 0.306 266.079376 1.105 268.059052 2.644 277.071747 1.77 278.052765 0.432 278.079712 29.756001 279.08609 0.506 280.09549 0.733 290.0802 0.332 294.073669 0.508 305.090973 0.608 332.099792 0.494 END IONS BEGIN IONS TITLE=CCMSLIB00010149867 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149867 SCANS=20143 173.525604 0.571 252.001602 0.616 252.013733 0.452 252.063065 100.0 252.112411 0.552 252.125061 0.858 253.070679 1.912 266.078583 0.929 268.058502 0.944 278.007019 0.48 278.079071 61.119999 279.086761 3.414 282.074432 0.542 290.079681 0.503 293.089752 0.724 294.074585 1.661 332.100647 1.184 362.109924 0.465 407.096649 4.913 437.106873 8.425 END IONS BEGIN IONS TITLE=CCMSLIB00010149868 PEPMASS=437.107 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=MCE-DRUG NAME=TBA-354 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1 INCHIAUX=ZXSGSFMORAILEY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149868 SCANS=20144 48.565838 1.924 48.568684 1.84 173.531448 1.317 252.062973 94.705002 253.070984 1.187 268.058075 1.935 278.078979 55.582001 279.085449 2.337 294.073822 2.182 407.096161 18.042999 437.106567 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149869 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149869 SCANS=20145 40.01823 0.097 41.038635 0.363 43.017906 0.232 51.022942 0.376 53.002205 0.133 53.038612 0.344 54.010029 0.17 55.017838 0.194 55.054256 0.195 56.049477 0.771 63.022923 0.149 64.018143 0.291 65.038544 59.988998 65.041092 0.217 66.033798 0.418 66.046379 0.126 67.041618 0.354 68.049484 0.092 77.038536 0.086 78.033783 0.265 80.049492 0.15 83.049149 0.19 84.044426 0.098 90.014954 2.215 90.033791 0.1 91.041618 0.12 92.049431 16.283001 92.052322 0.176 93.057083 1.058 94.03997 0.08 94.065102 0.51 95.04911 0.245 96.044334 0.324 103.041595 0.317 104.049431 1.138 105.044724 0.362 105.057297 0.154 107.059906 0.332 108.04435 0.153 109.075546 0.779 110.05545 0.286 110.059982 62.069 110.063828 0.568 110.065781 0.214 112.064262 0.092 117.025826 5.189 117.044655 0.088 118.052406 0.513 119.060249 5.134 119.062546 0.062 120.044319 0.098 120.068085 0.708 121.064148 0.168 121.066383 0.1 121.070755 0.424 121.075851 100.0 121.081123 0.881 121.085114 0.874 121.091064 0.621 121.09565 0.42 121.101967 0.168 122.05999 0.415 130.039825 0.115 131.036545 0.29 132.036728 0.129 132.044373 0.754 133.05217 0.71 136.024292 0.396 136.086472 0.268 137.032074 0.727 144.055573 1.22 145.063416 2.72 146.04744 0.144 146.071213 0.958 147.055222 2.697 148.063034 0.729 149.707962 0.228 149.713165 0.237 149.716217 0.424 149.718765 0.236 149.721024 0.235 149.733719 0.083 150.054962 0.312 160.050583 0.129 162.066132 0.08 163.035187 1.595 167.047668 0.067 168.055634 0.068 171.035172 0.06 171.066711 0.081 172.050537 0.145 172.074371 0.146 173.058411 3.162 173.082214 0.344 173.521652 0.25 173.524139 0.299 173.526794 0.149 173.531082 0.179 174.066269 2.219 178.046158 0.169 185.038757 0.136 185.082306 0.208 193.050934 0.083 195.025024 0.347 195.066483 0.392 198.046356 0.149 199.042068 0.071 199.05336 1.861 199.061783 0.075 201.077194 0.07 202.058823 0.071 210.077591 0.276 212.093155 0.328 213.057327 0.13 214.065125 0.128 215.072861 0.109 218.052658 0.253 221.063446 0.202 221.069626 0.076 222.077606 0.366 223.061462 0.102 225.057236 0.099 228.062119 0.073 229.070007 0.081 232.055756 0.094 233.063461 0.117 237.05098 0.121 238.058899 0.089 240.068161 0.463 241.069672 0.225 241.076019 0.197 242.083588 0.335 243.047913 0.097 244.055695 0.102 245.063431 0.486 246.058884 0.098 253.069626 0.414 254.077499 0.173 260.07431 0.898 261.082123 0.451 262.090027 0.133 264.061737 0.118 265.069641 0.266 266.065033 0.162 266.077423 0.093 267.072754 0.22 268.063049 0.22 270.078888 0.165 273.058533 0.2 280.08075 1.43 281.08844 2.259 282.096405 0.335 288.069427 0.474 289.077209 0.61 290.085052 2.469 291.093719 0.151 293.064728 0.171 308.0755 3.505 309.083252 11.946 309.104004 0.079 310.091125 7.412 321.083862 0.382 360.158966 0.178 368.12619 0.176 369.133331 0.628 377.097229 0.245 389.139099 0.178 397.101624 0.223 414.12912 0.17 429.152222 0.419 508.137268 4.467 END IONS BEGIN IONS TITLE=CCMSLIB00010149870 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149870 SCANS=20146 65.038246 0.959 92.049057 1.251 93.056877 2.399 107.059906 0.753 108.044342 0.347 109.075546 1.765 110.059624 8.466 118.052017 0.856 119.059937 5.107 120.067749 1.51 121.064148 0.382 121.075554 100.0 121.085396 1.98 121.091064 1.407 121.09565 0.952 121.101967 0.38 136.086472 0.607 173.057922 1.342 173.520782 0.567 173.525925 0.619 173.531082 0.407 174.065872 0.562 185.038757 0.309 199.053268 4.22 221.06337 0.457 242.08255 0.317 281.088135 1.721 290.085052 2.779 291.093719 0.342 293.064728 0.388 308.07547 4.075 309.083374 24.792999 310.091309 15.192 321.083862 0.865 360.158966 0.404 368.12619 0.399 369.133331 1.424 377.097229 0.555 389.139099 0.404 397.101624 0.506 414.12912 0.384 429.152222 0.95 508.137268 10.125 END IONS BEGIN IONS TITLE=CCMSLIB00010149871 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149871 SCANS=20147 65.038246 1.101 92.048996 1.435 93.056892 2.752 107.059944 0.864 108.044342 0.399 109.075493 1.675 110.059616 9.711 118.051956 0.982 119.059898 5.859 120.06778 1.545 121.064186 0.419 121.075523 100.0 121.085442 1.768 121.091011 1.481 121.095634 0.984 136.086441 0.697 173.057922 1.54 173.51973 0.65 174.065872 0.644 221.06337 0.524 242.08255 0.364 281.088135 1.974 290.085052 3.188 293.064728 0.446 308.075439 4.675 309.083252 15.825 310.091187 17.427 368.12619 0.458 369.133453 0.572 377.097229 0.637 397.101227 0.401 END IONS BEGIN IONS TITLE=CCMSLIB00010149872 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149872 SCANS=20148 121.075508 22.339001 173.521652 4.738 173.531082 4.017 199.053268 20.804001 508.137238 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149873 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149873 SCANS=20149 92.04924 0.399 93.056824 0.7 107.05983 0.405 109.075592 1.765 110.059662 1.588 118.052162 0.395 119.060036 2.018 120.067719 1.51 121.064117 0.382 121.075584 100.0 121.085358 1.98 121.091118 1.407 121.095665 0.952 121.101967 0.38 136.086548 0.321 173.521118 0.564 173.525925 0.619 185.038757 0.309 199.053268 4.22 291.093719 0.342 308.075623 0.699 309.083435 24.792999 310.091431 14.973 321.083862 0.865 360.158966 0.404 369.133301 1.424 389.139099 0.404 397.101898 0.506 414.12912 0.384 429.152222 0.95 508.138031 0.385 END IONS BEGIN IONS TITLE=CCMSLIB00010149874 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149874 SCANS=20150 65.038246 1.101 92.048996 1.435 93.056892 2.752 107.059944 0.864 108.044342 0.399 109.075493 1.675 110.059593 9.711 118.051956 0.982 119.059898 5.859 120.06778 1.545 121.064186 0.419 121.0755 100.0 121.085442 1.768 121.091011 1.481 121.095634 0.984 136.086441 0.697 173.057922 1.54 173.519257 0.521 174.065872 0.644 221.06337 0.524 242.08255 0.364 281.088135 1.974 290.085052 3.188 293.064728 0.446 308.075439 4.675 309.083191 15.825 310.091156 17.427 368.12619 0.458 369.133453 0.572 377.097229 0.637 397.101227 0.401 END IONS BEGIN IONS TITLE=CCMSLIB00010149875 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149875 SCANS=20151 121.075508 22.339001 173.521652 4.738 199.053268 20.804001 508.137177 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149876 PEPMASS=508.137 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=MCE-DRUG NAME=PF-562271 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149876 SCANS=20152 92.04924 0.399 93.056824 0.7 107.05983 0.405 109.075592 1.765 110.059662 1.588 118.052162 0.395 119.060036 2.018 120.067719 1.51 121.064117 0.382 121.075562 100.0 121.085358 1.98 121.091118 1.407 121.095665 0.952 121.101967 0.38 136.086548 0.321 173.525925 0.619 185.038757 0.309 199.053268 4.22 291.093719 0.342 308.075623 0.699 309.083405 24.792999 310.0914 14.973 321.083862 0.865 360.158966 0.404 369.133301 1.424 389.139099 0.404 397.101898 0.506 414.12912 0.384 429.152222 0.95 508.138031 0.385 END IONS BEGIN IONS TITLE=CCMSLIB00010149877 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149877 SCANS=20153 41.025898 1.422 42.033737 41.233002 42.035835 1.331 51.022949 0.916 53.038639 0.388 56.049343 33.995998 56.052494 1.09 62.015102 0.256 63.022911 1.689 65.038559 0.433 72.98391 1.172 74.015091 0.245 77.038528 0.404 78.046371 0.599 89.038521 3.752 90.046341 1.685 91.054176 4.186 95.049088 2.936 98.999535 2.074 102.046349 0.518 103.054146 3.167 104.049438 0.397 104.062004 0.616 105.044655 0.484 115.054207 0.925 117.057243 0.706 118.065056 3.437 125.015144 15.425 126.046432 0.461 127.054192 0.305 128.061996 2.69 129.069626 0.617 130.065079 0.689 130.07753 2.196 137.015137 2.693 137.954025 0.52 139.030853 5.258 141.069946 0.313 142.065079 0.375 143.085526 1.103 144.080917 0.252 145.064758 0.272 145.075958 12.045 149.713791 0.591 149.715942 0.747 149.718582 0.454 152.062103 0.456 154.065094 0.742 155.072968 0.449 157.076065 1.094 165.046677 2.904 167.062378 1.227 169.075912 0.655 170.096558 0.833 171.091797 2.05 173.523514 0.786 173.526337 0.229 181.076172 0.268 182.084106 0.399 194.073196 25.875 197.107437 9.903 281.084961 1.177 283.099274 0.514 338.141937 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149878 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149878 SCANS=20154 41.025898 1.422 42.03373 41.233002 42.035835 1.331 56.049301 33.995998 56.052494 1.09 103.053848 0.689 118.064911 0.533 125.015068 7.776 129.06955 0.617 130.077515 2.196 137.015137 2.693 137.954025 0.52 139.030792 3.368 145.075912 5.166 157.076065 1.094 165.046677 2.904 167.062378 1.227 169.075928 0.655 171.091797 2.05 173.523224 0.786 194.073227 25.875 197.107544 4.862 281.084961 1.177 283.099274 0.514 338.141937 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149879 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149879 SCANS=20155 41.025936 3.449 42.033752 100.0 42.03582 2.638 42.03693 2.276 56.049324 56.568001 103.053848 1.671 118.064911 1.293 125.015083 18.860001 129.06955 1.497 130.077515 5.326 137.015152 6.531 139.030807 8.167 145.075958 9.963 157.076248 2.653 165.046661 6.351 169.075928 1.588 171.091843 2.592 173.522537 1.905 194.072906 1.513 197.107559 8.667 281.084991 2.546 END IONS BEGIN IONS TITLE=CCMSLIB00010149880 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149880 SCANS=20156 42.033875 1.765 56.049484 3.686 145.075851 1.28 173.524185 0.555 194.073227 25.875 338.141907 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149881 PEPMASS=338.142 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=MCE-DRUG NAME=AT7867 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1 INCHI=InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) INCHIAUX=LZMOSYUFVYJEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149881 SCANS=20157 41.025852 3.63 42.033691 95.413002 42.035851 3.914 42.036724 2.82 56.049267 100.0 56.052494 3.205 56.053905 2.341 125.015045 18.517 137.015076 1.754 137.954025 1.529 139.030777 9.124 145.075882 15.195 157.07579 2.244 165.046692 8.541 167.062378 3.608 171.091766 6.029 194.073227 40.980999 197.107529 14.303 281.08493 3.464 283.099274 1.511 338.142853 6.733 END IONS BEGIN IONS TITLE=CCMSLIB00010149882 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149882 SCANS=20158 40.341251 1.094 40.343224 2.093 42.010452 0.568 42.012764 0.859 54.046463 0.144 63.02298 0.125 64.030792 0.178 65.038574 0.108 67.041756 0.062 78.776344 0.227 78.779572 0.07 78.781929 0.187 79.041664 0.428 83.029137 0.099 89.038559 0.096 90.766869 0.181 90.773796 0.193 91.041672 1.736 92.049507 0.276 104.049515 0.086 105.044769 0.195 107.029106 0.144 111.026291 0.208 112.02961 0.181 113.022018 1.647 113.038589 0.074 114.025551 0.612 118.052605 0.17 131.029144 0.165 133.044769 0.086 134.046097 0.402 135.049545 0.143 137.038528 0.072 139.054214 0.838 140.049393 0.241 140.062073 0.43 143.073044 0.063 149.704376 0.111 149.71048 0.092 149.71286 0.287 149.71579 0.49 149.718369 0.232 149.721008 0.093 149.725555 0.134 151.072678 0.412 152.075836 0.141 157.044815 0.88 158.04007 0.314 159.060471 0.091 163.072784 0.429 164.049438 0.273 164.069839 0.089 164.075821 0.199 165.05722 0.086 166.065247 1.107 167.07309 4.314 168.068375 0.122 170.05275 0.065 171.068024 0.154 173.517853 0.169 173.521332 0.182 173.524277 0.227 173.526215 0.145 173.528641 0.193 173.534973 0.141 183.060669 0.239 184.046387 0.084 184.055862 12.446 184.075851 0.103 185.06369 0.712 186.071594 0.691 191.060532 0.115 192.068314 0.656 193.070892 0.066 193.076202 8.222 193.119553 0.282 194.084 8.365 194.12262 0.228 198.055023 0.153 198.071503 1.008 205.120026 0.224 206.123032 0.237 209.05127 0.068 209.063675 0.07 210.059113 0.489 210.071594 0.154 211.066879 1.24 211.079529 0.11 212.074661 0.291 213.082565 3.64 213.088531 0.059 218.071762 0.071 219.079453 0.083 220.087173 0.142 226.074036 0.904 236.074783 0.164 242.051147 1.244 256.055878 0.104 258.071625 0.146 259.079437 0.088 260.074585 0.093 263.060486 0.071 265.076599 0.089 265.177856 0.181 266.084167 0.147 266.18045 0.511 269.063934 0.093 271.067139 0.107 273.082458 0.101 275.085785 0.112 277.177612 0.435 278.180298 1.311 283.067139 0.127 284.074829 0.199 285.082794 0.252 286.090424 0.225 287.098328 0.447 297.08252 0.073 302.108734 0.072 303.117462 0.4 312.093414 0.335 313.101318 0.239 314.088165 0.063 314.099579 0.104 314.109161 11.771 315.029877 0.568 315.049377 0.43 315.095306 0.197 315.099701 0.128 315.108459 0.174 315.116821 100.0 315.134094 0.134 315.138336 0.187 315.203949 0.642 315.228088 0.218 316.12027 0.249 331.111633 0.867 347.106415 6.655 362.977295 0.644 362.99881 0.575 363.083679 88.650002 363.167847 0.343 363.191071 0.577 363.221405 0.253 377.993591 0.269 378.016693 0.223 378.107025 40.844002 378.171326 0.164 378.196289 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010149883 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149883 SCANS=20159 40.341251 1.094 40.34325 2.093 42.010452 0.568 42.012764 0.859 78.776344 0.227 78.781929 0.187 90.766869 0.181 90.773796 0.193 91.041756 0.173 111.026291 0.208 112.02961 0.181 113.022003 1.647 114.025551 0.612 134.046021 0.167 151.072678 0.412 152.075836 0.141 163.072784 0.429 164.0755 0.199 167.073181 1.273 173.517853 0.169 173.520386 0.182 173.523926 0.227 173.528641 0.193 173.534973 0.141 184.055939 0.413 186.071655 0.33 193.076294 1.838 193.119461 0.282 194.08403 8.365 194.122345 0.228 198.071747 0.307 205.120224 0.214 206.122818 0.237 211.066956 0.349 212.074585 0.154 213.082642 3.49 226.074142 0.744 242.051239 1.244 265.177856 0.181 266.18045 0.511 277.177704 0.435 278.180115 1.311 287.0979 0.144 303.117706 0.4 314.109436 4.872 315.029877 0.568 315.049377 0.43 315.116852 100.0 315.203949 0.642 315.228088 0.218 316.12027 0.249 331.111664 0.867 347.106415 6.655 362.977295 0.644 362.99881 0.575 363.08371 88.650002 363.167847 0.343 363.191071 0.577 363.221405 0.253 377.993591 0.269 378.016693 0.223 378.107025 40.844002 378.171326 0.164 378.196289 0.605 END IONS BEGIN IONS TITLE=CCMSLIB00010149884 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149884 SCANS=20160 40.341541 0.265 40.343597 0.185 78.776344 0.227 78.781929 0.187 91.041756 0.173 111.026291 0.208 112.02961 0.181 113.022163 1.647 114.025688 0.612 134.046021 0.167 151.072678 0.412 152.075836 0.141 163.072784 0.429 164.0755 0.199 167.073181 1.273 173.517853 0.169 173.520691 0.169 173.534973 0.141 184.055939 0.413 186.071655 0.33 193.076294 1.838 193.119461 0.282 194.08403 8.365 194.122345 0.228 198.071747 0.307 205.120224 0.214 206.122818 0.237 211.066956 0.349 212.074585 0.154 213.082642 3.49 226.074142 0.744 242.051239 1.244 287.0979 0.144 303.117706 0.4 314.109436 4.872 315.029877 0.568 315.049377 0.43 315.116821 100.0 315.203949 0.642 315.228088 0.218 316.12027 0.249 331.111664 0.867 347.106415 6.655 363.083527 12.318 END IONS BEGIN IONS TITLE=CCMSLIB00010149885 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149885 SCANS=20161 40.341244 1.234 40.343403 2.361 42.012794 0.233 90.766869 0.204 90.773796 0.218 113.021591 0.726 114.025146 0.24 173.520111 0.206 173.524048 0.256 265.177856 0.205 266.180328 0.577 277.17804 0.49 278.180328 1.479 315.117615 2.439 362.977234 0.727 362.99881 0.648 363.083832 100.0 363.168671 0.387 363.191193 0.651 363.221405 0.286 378.107971 9.521 END IONS BEGIN IONS TITLE=CCMSLIB00010149886 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149886 SCANS=20162 40.34127 1.23 40.343426 1.966 42.010452 1.39 42.012756 2.103 113.022057 0.339 173.523804 0.54 173.528641 0.472 266.180725 0.515 277.177216 0.717 278.179749 1.904 315.117798 0.872 362.977539 0.515 363.083435 87.663002 363.165894 0.348 363.190796 0.623 377.993591 0.658 378.016693 0.547 378.106812 100.0 378.171326 0.402 378.196289 1.482 END IONS BEGIN IONS TITLE=CCMSLIB00010149887 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149887 SCANS=20163 40.341541 0.265 40.343597 0.185 78.776344 0.227 78.781929 0.187 91.041756 0.173 111.026291 0.208 112.02961 0.181 113.022163 1.647 114.025688 0.612 134.046021 0.167 151.072678 0.412 152.075836 0.141 163.072784 0.429 164.0755 0.199 167.073181 1.273 173.517853 0.169 173.534973 0.141 184.055939 0.413 186.071655 0.33 193.076294 1.838 193.119461 0.282 194.084045 8.365 194.122345 0.228 198.071747 0.307 205.120224 0.214 206.122818 0.237 211.066956 0.349 212.074585 0.154 213.082642 3.49 226.074142 0.744 242.051239 1.244 287.0979 0.144 303.117706 0.4 314.109436 4.872 315.029877 0.568 315.049377 0.43 315.116821 100.0 315.203949 0.642 315.228088 0.218 316.12027 0.249 331.111664 0.867 347.106384 6.655 363.083527 12.318 END IONS BEGIN IONS TITLE=CCMSLIB00010149888 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149888 SCANS=20164 40.341244 1.234 40.343403 2.361 42.012794 0.233 90.766869 0.204 90.773796 0.218 113.021591 0.726 114.025146 0.24 173.524048 0.256 265.177856 0.205 266.180328 0.577 277.17804 0.49 278.180328 1.479 315.117615 2.439 362.977234 0.727 362.99881 0.648 363.083832 100.0 363.168671 0.387 363.191193 0.651 363.221405 0.286 378.108002 9.521 END IONS BEGIN IONS TITLE=CCMSLIB00010149889 PEPMASS=378.107 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=MCE-DRUG NAME=152121-47-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 INCHI=InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) INCHIAUX=CDMGBJANTYXAIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149889 SCANS=20165 40.34127 1.23 40.343426 1.966 42.010452 1.39 42.012756 2.103 113.022057 0.339 173.528641 0.472 266.180725 0.515 277.177216 0.717 278.179749 1.904 315.117798 0.872 362.977539 0.515 363.083405 87.663002 363.165894 0.348 363.190796 0.623 377.993591 0.658 378.016693 0.547 378.10675 100.0 378.171326 0.402 378.196289 1.482 END IONS BEGIN IONS TITLE=CCMSLIB00010149890 PEPMASS=490.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=golidocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N2CCN(C)CC2)n1 INCHI=InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 INCHIAUX=CVCVOSPZEVINRM-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149890 SCANS=20166 41.038639 0.613 42.033886 31.117001 43.041698 0.528 43.05431 0.256 44.049519 1.773 55.041656 0.567 55.05426 0.355 56.049477 10.603 57.057301 0.373 58.065109 7.204 67.041656 0.234 68.049454 1.265 69.044701 0.45 69.057274 0.394 70.06501 53.147999 70.067291 0.483 71.072914 0.294 72.080704 0.428 82.05265 0.226 82.065063 1.436 83.060333 2.01 83.072906 0.226 84.08065 49.028999 84.083015 0.785 96.080688 0.277 97.075989 3.668 98.083778 8.817 98.096306 0.245 99.091568 0.209 111.091606 0.369 112.099403 5.153 125.107346 0.228 126.115089 0.308 127.122772 100.0 127.125137 1.21 127.128448 0.703 127.132889 1.384 127.139267 0.928 127.144089 0.663 149.714005 1.126 149.71637 1.38 149.720444 0.288 169.075912 0.226 173.521729 0.851 173.525055 0.864 193.063538 1.345 194.071396 1.47 208.087158 0.72 210.102753 0.617 220.074753 0.21 221.082382 1.028 233.082413 0.282 234.090317 0.424 235.098099 2.05 236.069717 0.279 236.093643 0.256 236.105865 0.949 246.078201 0.24 251.116501 0.231 253.108597 0.524 262.108704 0.756 263.104126 0.741 264.124542 0.958 276.125153 0.503 278.104156 0.382 289.119476 0.699 301.119873 0.861 303.135895 0.289 305.151093 0.229 306.122925 0.213 315.123077 0.31 321.136749 1.183 321.145721 0.267 331.118805 0.654 336.156769 12.391 346.141022 3.14 347.149384 1.091 362.172394 4.554 364.14975 0.494 390.167175 1.118 490.266907 17.489 END IONS BEGIN IONS TITLE=CCMSLIB00010149891 PEPMASS=490.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=golidocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N2CCN(C)CC2)n1 INCHI=InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 INCHIAUX=CVCVOSPZEVINRM-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149891 SCANS=20167 42.033741 0.918 56.049351 1.28 58.064941 1.025 70.064857 32.720001 84.08049 34.889999 98.083611 6.167 112.099159 2.109 127.122581 100.0 127.132889 2.216 127.139267 1.486 127.144089 1.061 173.521194 1.362 173.524643 1.383 263.104126 1.186 289.118927 1.118 321.136749 1.894 331.118805 1.046 336.156952 11.716 346.140991 3.299 347.15036 1.407 362.172455 7.29 364.14975 0.792 390.167175 1.79 490.266907 27.997999 END IONS BEGIN IONS TITLE=CCMSLIB00010149892 PEPMASS=490.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=golidocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N2CCN(C)CC2)n1 INCHI=InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 INCHIAUX=CVCVOSPZEVINRM-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149892 SCANS=20168 42.033741 1.543 56.049351 2.153 58.064941 1.724 70.064919 55.02 84.080574 58.668999 98.083702 10.369 112.099312 3.547 127.122841 100.0 263.104126 1.994 289.118927 1.88 321.136749 3.185 331.118805 1.759 336.15802 7.463 346.142242 1.823 347.15036 2.365 362.173584 6.209 END IONS BEGIN IONS TITLE=CCMSLIB00010149893 PEPMASS=490.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=golidocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N2CCN(C)CC2)n1 INCHI=InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 INCHIAUX=CVCVOSPZEVINRM-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149893 SCANS=20169 127.122528 10.373 173.524643 4.941 490.266846 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149894 PEPMASS=490.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=golidocitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N2CCN(C)CC2)n1 INCHI=InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 INCHIAUX=CVCVOSPZEVINRM-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149894 SCANS=20170 70.064713 14.682 84.080284 14.733 98.083344 2.154 112.098816 0.965 127.122429 100.0 127.132889 2.216 127.139267 1.486 127.144089 1.061 173.521194 1.362 336.156555 11.716 346.140594 3.299 362.171875 7.29 364.14975 0.792 390.167175 1.79 490.267975 1.618 END IONS BEGIN IONS TITLE=CCMSLIB00010149895 PEPMASS=542.216 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=MCE-DRUG NAME=Saracatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149895 SCANS=20171 41.038643 0.207 42.033886 14.895 43.041691 0.159 44.04953 0.823 54.033875 0.107 55.041664 0.375 55.054264 0.185 56.049477 6.922 57.057335 0.243 58.065109 2.527 67.041595 0.163 68.049423 0.693 69.044693 0.183 69.057228 0.135 70.065041 25.882999 70.067337 0.207 71.072929 0.154 72.080719 0.241 82.065079 0.759 83.060318 1.275 83.072861 0.106 84.080681 21.202 84.083061 0.269 84.086182 0.233 96.068108 0.105 96.08075 0.107 97.075974 2.151 98.083778 4.36 99.091728 0.133 111.09166 0.23 112.099442 2.199 126.115112 0.119 127.113968 0.113 127.122864 100.0 127.128258 0.719 127.131836 1.028 127.139977 0.792 127.144531 0.61 127.151726 0.3 149.702423 0.358 149.712555 0.309 149.716827 0.764 149.723526 0.11 149.730286 0.313 173.521454 0.367 173.52417 0.452 173.528488 0.348 542.218018 1.31 END IONS BEGIN IONS TITLE=CCMSLIB00010149896 PEPMASS=542.216 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=MCE-DRUG NAME=Saracatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149896 SCANS=20172 42.033779 0.367 56.049343 1.044 58.064934 0.478 70.064919 14.173 84.080559 14.65 84.086182 0.298 97.075768 0.49 98.083641 2.899 112.099274 0.94 127.122787 100.0 127.131874 1.318 127.139977 1.015 127.144531 0.782 127.151726 0.384 149.702423 0.459 149.717224 0.671 149.730286 0.401 173.521301 0.471 173.52356 0.547 173.528488 0.446 542.218018 1.679 END IONS BEGIN IONS TITLE=CCMSLIB00010149897 PEPMASS=542.216 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=MCE-DRUG NAME=Saracatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149897 SCANS=20173 42.033779 0.693 56.049343 1.974 58.064934 0.904 70.064911 26.794001 84.080559 27.697001 84.086182 0.563 97.075768 0.926 98.083641 5.481 112.099274 1.778 127.12281 100.0 127.131927 1.452 127.144432 0.826 173.521301 0.89 END IONS BEGIN IONS TITLE=CCMSLIB00010149898 PEPMASS=542.216 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=MCE-DRUG NAME=Saracatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149898 SCANS=20174 70.064957 1.361 84.080544 1.729 127.122787 100.0 127.131859 1.318 127.139977 1.015 127.14463 0.782 127.151726 0.384 173.52356 0.547 END IONS BEGIN IONS TITLE=CCMSLIB00010149899 PEPMASS=542.216 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=MCE-DRUG NAME=Saracatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149899 SCANS=20175 70.065155 0.378 84.080559 0.424 127.122772 100.0 127.131851 1.398 127.144463 0.732 149.702423 0.707 149.717224 1.034 149.730286 0.618 173.528488 0.687 542.218018 2.587 END IONS BEGIN IONS TITLE=CCMSLIB00010149900 PEPMASS=1135.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 INCHIAUX=WHGYBXFWUBPSRW-FOUAGVGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149900 SCANS=20176 43.017925 5.16 57.033531 9.57 61.028416 9.659 69.033485 24.882999 81.033455 6.904 85.028336 100.0 97.028343 17.458 109.028481 7.743 127.039001 31.618999 145.049576 53.011002 149.705383 5.878 149.711075 10.116 149.71312 10.018 149.715652 32.421001 149.71965 11.15 149.727783 7.277 163.060074 14.133 173.521667 46.553001 173.525772 44.882 325.113831 58.695999 END IONS BEGIN IONS TITLE=CCMSLIB00010149901 PEPMASS=1135.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 INCHIAUX=WHGYBXFWUBPSRW-FOUAGVGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149901 SCANS=20177 85.028221 89.719002 97.028252 26.141001 145.049606 64.572998 163.060013 24.077999 173.5215 79.310997 173.526245 73.427002 325.113831 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149902 PEPMASS=1135.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 INCHIAUX=WHGYBXFWUBPSRW-FOUAGVGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149902 SCANS=20178 85.028221 100.0 97.028252 29.136 173.522369 88.400002 END IONS BEGIN IONS TITLE=CCMSLIB00010149903 PEPMASS=1135.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 INCHIAUX=WHGYBXFWUBPSRW-FOUAGVGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149903 SCANS=20179 145.049759 28.202 163.059387 22.858999 173.520538 71.330002 325.113922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149904 PEPMASS=1135.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=beta-CYCLODEXTRIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO INCHI=InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 INCHIAUX=WHGYBXFWUBPSRW-FOUAGVGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149904 SCANS=20180 85.028229 28.941 145.049545 87.943001 163.060593 32.792 173.526245 100.0 325.113708 85.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010149907 PEPMASS=181.079 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=MCE-DRUG NAME=Protionamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nccc(C(N)=S)c1 INCHI=InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) INCHIAUX=VRDIULHPQTYCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149907 SCANS=20183 41.026024 0.132 41.038635 0.052 42.033855 0.25 43.017868 0.047 44.979343 0.16 45.268284 0.177 45.270844 0.25 50.015095 0.383 51.022911 1.2 52.018143 0.18 52.030727 0.348 53.038536 0.504 54.033768 0.111 54.046356 0.254 55.054218 0.125 56.979279 0.075 57.934578 0.213 57.98711 0.271 58.994907 0.201 63.022835 0.923 64.018082 0.054 64.030655 0.687 65.025887 0.197 65.038483 10.572 65.040489 0.121 66.046303 1.76 67.041534 0.658 67.054138 0.041 68.049339 0.225 68.979218 0.223 70.994774 0.058 76.018036 0.6 77.025856 0.121 77.038429 0.278 78.033707 1.215 78.046211 0.053 79.041519 0.184 79.0541 3.214 80.049332 5.904 80.05143 0.128 81.033348 0.053 81.057175 2.62 81.986961 0.113 82.994835 0.8 83.049049 0.038 83.99012 0.622 84.002686 0.171 85.010544 0.076 86.005745 0.46 90.033714 0.206 91.041527 2.34 91.054153 0.262 92.036789 0.174 92.049362 7.113 93.057198 6.621 93.059898 0.089 93.069778 0.166 94.06501 0.784 95.049026 2.163 96.044281 0.42 97.010536 1.251 98.018387 0.193 99.013611 0.075 101.002861 0.145 102.99881 0.124 103.028946 0.192 103.054115 0.208 104.049332 0.104 105.044624 0.279 105.057182 0.098 106.065033 4.524 108.068062 0.165 109.052116 0.065 110.005775 3.925 110.059921 0.26 111.013641 0.097 112.021324 0.182 116.971634 0.173 117.044617 0.568 117.05719 0.057 118.052422 10.895 118.05619 0.126 118.064964 0.115 119.060265 6.958 119.062386 0.058 119.067642 0.118 120.080696 2.021 121.039528 0.197 121.067696 0.198 121.07711 0.097 121.080353 0.036 121.088455 38.337002 121.09079 0.179 121.09362 0.224 121.096519 0.754 121.104347 0.318 121.108765 0.277 121.114845 0.113 122.005753 0.096 122.096321 0.378 124.021423 3.663 125.023788 0.196 125.029213 32.417999 125.031464 0.332 125.034058 0.284 125.037193 0.231 125.040504 0.076 125.045914 0.128 125.050331 0.11 126.037064 0.521 128.016235 0.052 130.065033 0.081 131.060287 0.381 131.072815 0.141 132.067947 0.045 135.055176 0.067 136.021713 0.098 137.107162 0.213 138.037155 0.751 139.045044 0.154 139.987686 0.088 145.075928 0.089 147.082596 0.043 147.084656 0.093 147.087921 0.04 147.091568 16.1 147.09845 0.112 147.102112 0.158 148.021423 0.262 148.099365 7.831 149.029297 0.314 149.714066 0.086 149.716827 0.105 149.718628 0.061 151.03241 0.113 152.032898 0.051 152.040146 6.924 152.052368 0.078 153.048172 0.049 153.078369 5.328 154.054626 0.094 154.058807 0.161 154.061005 0.4 154.068359 58.332001 154.075882 0.311 154.077988 0.1 154.080109 0.51 154.084167 0.041 154.091309 0.301 154.097641 0.289 154.106506 0.121 164.052551 0.185 165.047943 0.088 181.041077 0.543 181.079269 100.0 181.108627 0.798 181.116531 0.723 181.127884 0.276 181.138733 0.157 181.149506 0.107 END IONS BEGIN IONS TITLE=CCMSLIB00010149908 PEPMASS=181.079 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=MCE-DRUG NAME=Protionamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nccc(C(N)=S)c1 INCHI=InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) INCHIAUX=VRDIULHPQTYCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149908 SCANS=20184 45.268284 0.177 45.270844 0.25 57.934578 0.213 65.038605 0.14 66.046165 0.12 79.053932 0.245 80.049355 0.247 81.057045 0.189 92.049286 1.426 93.057091 3.263 94.064972 0.267 101.002861 0.145 102.99881 0.124 106.064941 1.692 108.068062 0.165 110.005562 0.109 112.021187 0.127 116.971634 0.173 118.052452 3.608 119.060249 6.958 119.067642 0.118 120.080757 0.848 121.067696 0.198 121.07711 0.097 121.088409 38.337002 121.096428 0.754 121.104347 0.318 121.108765 0.277 121.114845 0.113 122.096298 0.378 124.021545 0.127 125.029251 16.084999 125.037598 0.231 125.040504 0.076 125.045914 0.128 125.050331 0.11 126.037125 0.389 131.06041 0.23 131.072815 0.141 136.021713 0.098 137.107162 0.213 138.037186 0.253 139.045197 0.098 139.987686 0.088 147.091614 9.135 147.102112 0.158 148.09935 7.831 149.029297 0.298 152.040192 6.167 152.051666 0.078 153.078384 5.328 154.068329 39.979 154.080124 0.51 154.091309 0.301 154.097641 0.289 154.106506 0.121 164.052551 0.185 165.047943 0.088 181.041077 0.543 181.079269 100.0 181.108627 0.798 181.116531 0.723 181.127884 0.276 181.138733 0.157 181.149506 0.107 END IONS BEGIN IONS TITLE=CCMSLIB00010149909 PEPMASS=181.079 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=MCE-DRUG NAME=Protionamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nccc(C(N)=S)c1 INCHI=InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) INCHIAUX=VRDIULHPQTYCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149909 SCANS=20185 57.934582 0.556 65.038605 0.364 66.046165 0.313 79.053932 0.639 80.049355 0.645 81.057045 0.492 92.049294 3.719 93.057106 8.51 94.064972 0.695 106.064926 4.414 108.068062 0.431 110.005562 0.283 112.021187 0.33 118.052467 9.411 119.06028 18.150999 119.067642 0.308 120.08075 2.212 121.06768 0.516 121.08847 100.0 121.095871 1.966 121.104652 0.83 121.108765 0.723 121.114975 0.27 122.09642 0.474 124.021545 0.331 125.029289 41.956001 125.037598 0.602 125.045914 0.333 125.050331 0.286 126.037163 1.015 131.06041 0.601 131.073074 0.271 136.021713 0.256 138.037323 0.66 139.045197 0.256 147.091766 21.723 148.099564 3.674 149.029495 0.569 152.040344 10.229 153.078522 13.898 154.068573 40.443001 165.048096 0.229 181.079773 2.311 END IONS BEGIN IONS TITLE=CCMSLIB00010149910 PEPMASS=181.079 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=MCE-DRUG NAME=Protionamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nccc(C(N)=S)c1 INCHI=InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) INCHIAUX=VRDIULHPQTYCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149910 SCANS=20186 45.268284 0.177 45.270844 0.25 101.002861 0.145 102.99881 0.124 116.971657 0.173 121.088661 0.499 125.02964 0.085 139.987686 0.088 147.091476 0.6 148.09938 1.837 152.040146 0.284 154.068253 8.881 154.079987 0.099 164.052246 0.119 181.041077 0.543 181.079254 100.0 181.108627 0.798 181.116547 0.723 181.127884 0.276 181.138733 0.157 181.149506 0.107 END IONS BEGIN IONS TITLE=CCMSLIB00010149911 PEPMASS=181.079 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=MCE-DRUG NAME=Protionamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1nccc(C(N)=S)c1 INCHI=InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) INCHIAUX=VRDIULHPQTYCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149911 SCANS=20187 57.934574 0.294 92.049194 0.414 93.05703 1.76 106.065117 0.33 116.971596 0.266 118.052353 1.608 119.060158 5.074 120.080788 0.389 121.067719 0.315 121.07711 0.243 121.088326 67.707001 121.097328 1.159 121.103989 0.67 121.108757 0.577 121.114723 0.283 122.096237 0.945 125.029137 14.717 125.040504 0.19 126.037048 0.487 131.072632 0.352 137.107162 0.534 138.036835 0.236 147.091476 22.849001 147.102112 0.394 148.099304 19.587999 149.029144 0.746 152.0401 15.426 152.051666 0.194 153.078217 9.991 154.068253 100.0 154.080154 1.275 154.091309 0.753 154.097641 0.723 154.106506 0.301 164.05275 0.463 165.04776 0.189 181.079376 30.493 181.116455 0.193 END IONS BEGIN IONS TITLE=CCMSLIB00010149912 PEPMASS=204.113 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=MCE-DRUG NAME=Sumanirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1 INCHI=InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1 INCHIAUX=RKZSNTNMEFVBDT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149912 SCANS=20188 42.033848 0.121 43.268185 0.247 44.049358 2.315 50.015083 0.386 51.022903 6.159 51.026653 0.125 51.029583 0.145 52.018169 0.156 52.030746 0.131 53.038544 1.115 55.017838 0.057 56.049236 0.28 57.057072 0.588 58.064846 0.144 62.018242 0.13 63.022827 0.161 65.03849 1.716 66.046288 0.14 67.054214 0.052 74.014961 0.103 75.022804 2.222 76.018028 0.118 76.030617 0.329 77.025879 0.085 77.038452 2.677 78.033722 0.195 78.046265 0.154 79.041512 0.741 80.03669 0.074 80.049309 0.072 81.033386 0.146 84.044113 0.077 84.959396 0.123 88.030769 0.065 89.038445 0.984 90.033691 0.717 90.046288 0.712 91.054092 8.991 91.056633 0.165 92.049294 1.024 93.057182 0.092 95.049019 16.944 95.051842 0.213 96.044289 0.694 101.038437 0.277 102.033699 0.286 102.04628 0.917 103.041512 1.221 103.050018 0.08 103.05407 16.93 103.057465 0.217 103.059319 0.062 103.06147 0.127 103.06591 0.108 104.036705 0.138 104.049301 1.11 105.044594 2.479 105.057167 0.305 106.052399 0.323 106.064629 0.145 107.072472 0.096 108.031746 0.122 110.059845 0.085 113.038406 0.055 114.046265 0.065 115.054115 0.155 116.049355 0.457 117.05719 4.81 118.064972 8.042 118.067642 0.063 118.070015 0.075 118.075272 0.121 119.049019 0.853 119.060234 0.36 120.044266 0.177 127.041451 0.08 128.049286 7.377 129.044571 2.216 129.057159 0.363 130.039825 0.214 130.052567 6.141 130.059189 0.176 130.064941 45.349998 130.067657 0.536 130.070435 0.33 130.073914 0.438 130.082245 0.237 130.08754 0.234 131.049438 0.116 131.060272 0.153 131.069672 0.053 131.072784 17.378 131.075256 0.241 131.078583 0.155 131.082489 0.265 131.090591 0.22 131.095474 0.154 132.044388 0.192 132.05687 0.062 132.0681 0.067 133.075699 0.307 134.047287 0.462 134.059875 0.182 143.060242 0.608 144.068085 1.107 145.040054 0.129 145.067093 0.086 145.075851 41.43 145.078598 0.439 145.082611 0.349 145.08667 0.28 145.102249 0.17 146.059891 1.762 147.055054 2.0 148.062897 0.121 148.075592 0.687 149.071167 0.072 149.701141 0.055 149.704163 0.072 149.713577 0.1 149.716522 0.151 149.725204 0.062 149.728027 0.08 155.060135 1.475 156.044205 0.862 157.052094 0.071 158.032227 0.092 158.047241 7.132 158.058197 0.11 158.062698 0.076 158.071152 0.14 161.070786 0.851 171.055252 2.035 172.063095 1.286 173.035736 0.297 173.03978 0.057 173.043243 0.166 173.051971 0.053 173.057037 0.12 173.059387 0.236 173.062119 0.6 173.070877 100.0 173.079788 0.664 173.082169 0.223 173.084747 0.09 173.087326 0.098 173.092712 0.045 173.098587 0.573 173.105881 0.551 173.116348 0.239 173.125427 0.116 173.521957 0.054 173.526215 0.052 173.529343 0.074 175.086517 0.26 189.090256 0.069 204.113083 70.223 204.148773 0.431 204.158218 0.48 204.171494 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010149913 PEPMASS=204.113 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=MCE-DRUG NAME=Sumanirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1 INCHI=InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1 INCHIAUX=RKZSNTNMEFVBDT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149913 SCANS=20189 42.033867 0.162 43.266403 0.159 43.268661 0.244 44.049358 3.102 51.026653 0.168 51.029583 0.195 56.049236 0.375 57.057072 0.788 58.064846 0.193 62.018242 0.174 65.038368 0.202 77.03846 0.236 84.044113 0.103 84.959396 0.165 90.033623 0.234 91.053894 0.869 92.049133 0.896 95.04863 0.489 96.044342 0.14 103.053864 10.943 103.06147 0.17 103.06591 0.145 104.049034 0.595 105.044434 0.444 105.057114 0.188 106.064629 0.195 107.072472 0.128 117.057045 0.9 118.064827 6.575 118.075272 0.162 119.06015 0.356 128.049179 4.401 129.045044 0.186 129.057022 0.218 130.053299 2.507 130.064774 33.912998 130.07431 0.587 130.082245 0.318 130.08754 0.314 131.049438 0.155 131.072678 23.282 131.082489 0.355 131.090591 0.295 131.095474 0.207 132.044479 0.189 133.075607 0.411 134.047165 0.463 143.060181 0.388 144.068085 0.803 145.040054 0.173 145.075775 29.259001 145.086731 0.376 145.102249 0.228 146.059814 2.36 147.055038 2.68 148.062897 0.162 148.075592 0.921 149.071167 0.097 155.060059 1.976 156.044174 1.154 158.032227 0.123 158.047165 9.555 158.058197 0.147 158.062698 0.102 158.071213 0.187 161.070755 1.141 171.055206 2.726 172.06311 1.723 173.035736 0.398 173.043243 0.222 173.070892 100.0 173.098587 0.768 173.105881 0.738 173.116348 0.32 173.125427 0.156 173.529343 0.1 175.086517 0.348 189.090256 0.092 204.113083 94.079002 204.148773 0.577 204.158218 0.643 204.171494 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010149914 PEPMASS=204.113 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=MCE-DRUG NAME=Sumanirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1 INCHI=InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1 INCHIAUX=RKZSNTNMEFVBDT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149914 SCANS=20190 42.033867 0.479 44.049339 9.147 56.049221 1.105 57.057076 1.96 65.038368 0.596 77.03846 0.697 84.959465 0.448 90.033623 0.691 91.053894 2.562 92.049179 2.641 95.04863 1.441 96.044342 0.413 103.053856 32.269001 103.06147 0.501 103.06591 0.428 104.049034 1.756 105.044434 1.309 105.057114 0.554 106.064629 0.574 117.05703 2.652 118.064827 19.389 118.075272 0.477 119.06015 1.051 128.049164 12.976 129.045044 0.547 129.057022 0.642 130.053299 7.391 130.064758 100.0 130.074478 1.731 130.082245 0.937 130.08754 0.925 131.049271 0.447 131.072662 68.652 131.08255 1.047 131.090591 0.87 131.095474 0.609 132.044479 0.558 133.075668 1.212 134.047165 1.365 143.060181 1.145 144.0681 2.369 145.040054 0.509 145.07576 86.277 145.086838 1.108 145.102234 0.673 146.059814 6.96 147.054977 7.44 148.062881 0.479 148.075592 2.715 155.060043 5.828 156.044083 3.404 158.047165 28.174999 158.058197 0.434 158.071213 0.552 161.070663 1.986 171.055206 8.038 172.063095 5.082 173.070862 80.334999 173.105515 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010149915 PEPMASS=204.113 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=MCE-DRUG NAME=Sumanirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1 INCHI=InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1 INCHIAUX=RKZSNTNMEFVBDT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149915 SCANS=20191 43.266518 0.159 43.268658 0.153 44.049541 0.619 51.026653 0.178 51.029583 0.207 130.065414 0.292 131.073181 0.2 145.076202 0.268 147.05545 0.413 161.07103 0.312 173.035736 0.423 173.043243 0.236 173.070969 70.981003 173.106186 0.471 173.115799 0.174 175.086594 0.37 204.113083 100.0 204.148773 0.614 204.158218 0.684 204.171494 0.263 END IONS BEGIN IONS TITLE=CCMSLIB00010149916 PEPMASS=204.113 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=MCE-DRUG NAME=Sumanirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1 INCHI=InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1 INCHIAUX=RKZSNTNMEFVBDT-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149916 SCANS=20192 43.2663 0.159 43.268665 0.244 44.049339 2.999 56.049255 0.287 57.057072 0.788 58.064846 0.193 62.018242 0.174 84.044113 0.103 84.959328 0.165 92.048782 0.128 103.053909 2.391 107.072472 0.128 117.057175 0.128 118.064827 1.727 128.049301 0.72 130.064804 20.183001 130.07402 0.32 131.049591 0.155 131.072678 15.127 131.082413 0.234 133.075531 0.319 144.068039 0.165 145.075775 24.264999 145.086609 0.305 145.10228 0.171 146.059799 1.175 147.055023 2.68 148.062927 0.136 148.075607 0.646 149.071167 0.097 155.060074 1.0 156.044312 0.741 158.032227 0.123 158.047165 4.273 158.062698 0.102 161.07074 1.141 171.055222 1.588 172.063126 1.078 173.070847 100.0 173.098587 0.768 173.10582 0.738 173.116623 0.32 173.125427 0.156 173.529343 0.1 175.086441 0.338 189.090256 0.092 204.113174 2.417 END IONS BEGIN IONS TITLE=CCMSLIB00010149917 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149917 SCANS=20193 40.763664 0.194 40.900219 1.208 40.902435 1.104 42.033863 3.984 44.049423 13.996 47.521595 0.183 62.26384 0.228 63.022823 1.072 65.03849 0.405 77.03849 0.174 79.054146 0.348 86.014969 0.272 87.022797 1.009 89.038437 1.965 90.04631 0.265 91.054077 2.259 95.049042 0.605 102.046257 1.082 103.054108 2.634 104.049454 0.235 105.069771 0.264 106.065063 0.244 110.014992 0.36 111.022812 0.62 113.038475 1.72 115.054131 2.583 116.049347 0.553 117.05722 2.966 118.065041 0.256 119.048996 0.921 119.072853 0.527 122.014908 0.211 130.065002 2.312 131.049042 1.794 131.072845 4.606 132.080704 3.917 134.096313 0.325 135.044067 0.89 137.038513 1.649 138.046478 0.231 139.054153 2.237 145.052002 0.577 146.060028 0.264 147.0439 1.371 147.067749 0.462 148.075516 0.182 149.023254 0.736 149.059631 3.587 149.708786 0.363 149.711929 0.522 149.714828 1.063 149.717941 0.889 149.720581 0.344 149.723526 0.418 149.732224 0.258 150.046249 0.366 151.054138 0.37 152.061981 0.528 152.951462 1.036 159.0439 0.848 159.067688 2.324 160.05188 0.508 160.075562 3.713 160.086685 0.227 161.038452 2.49 161.059555 1.152 161.083191 0.239 162.046295 6.146 162.091064 0.239 163.046082 0.602 163.054092 75.625999 163.058167 0.258 163.06459 0.262 164.061966 5.659 165.061569 0.331 165.069824 43.459999 167.049072 0.234 167.085144 0.403 168.056961 0.508 169.064835 0.437 173.521896 0.584 173.524582 0.619 173.526535 0.475 174.046402 1.678 174.054962 1.362 175.038971 1.269 175.054199 3.697 175.062805 3.237 176.062057 0.636 176.070648 6.607 177.018356 2.942 177.069992 1.207 179.049088 0.544 181.064835 0.432 185.059601 0.252 187.054245 0.46 188.061935 0.318 188.070602 2.727 189.069839 1.866 189.078354 14.964 190.049698 0.974 190.064987 0.258 190.086151 59.035 190.096191 0.405 191.049057 27.875 191.059311 0.173 191.093918 1.075 192.05687 4.233 193.064713 9.47 194.036041 0.172 195.043945 0.243 195.080246 0.907 203.049057 0.565 203.060318 0.431 205.064819 3.429 206.036057 0.306 207.044113 0.268 208.051773 0.327 209.059708 2.608 219.044128 10.352 219.055237 0.391 220.05191 1.421 221.059753 26.087 222.067596 0.49 223.075485 3.618 231.044769 0.396 233.059952 6.378 235.075577 1.363 237.054703 1.278 239.070007 0.417 245.059784 0.495 247.039001 2.356 247.049805 0.18 248.046707 0.317 249.039383 0.685 249.054596 100.0 249.074432 0.222 251.070328 3.264 261.054626 9.929 263.070251 1.553 265.049225 0.456 266.059021 0.424 267.065186 1.766 277.049591 60.452 278.057312 0.363 279.065216 24.691 281.044952 0.394 281.080292 0.395 289.049713 6.451 291.065613 2.687 292.071686 0.485 293.081635 0.534 295.060059 1.809 303.065796 1.174 307.039246 0.345 307.06012 49.909 307.080811 0.308 309.075897 1.068 319.060028 4.538 325.070496 2.861 335.077423 0.61 337.070251 1.181 350.102234 0.389 368.112366 58.962002 END IONS BEGIN IONS TITLE=CCMSLIB00010149918 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149918 SCANS=20194 40.900219 1.998 40.902435 1.826 42.033798 0.76 44.049423 23.152 91.054031 1.784 119.048965 1.523 131.04895 0.699 135.044037 1.472 149.023254 1.217 149.059616 5.933 152.951462 1.714 159.043869 1.403 159.067657 1.868 160.05188 0.841 160.075211 0.836 161.05954 1.037 163.054504 1.6 165.069809 8.039 167.084641 0.667 173.52179 0.965 173.524582 0.95 173.526733 0.785 175.038971 2.098 176.070648 10.929 177.018356 4.866 177.070145 1.996 181.064972 0.69 188.070618 4.512 189.078354 10.278 190.086212 31.638 191.049118 7.559 191.093918 1.779 193.064682 7.747 195.080093 1.501 205.064804 5.673 209.059647 1.365 219.044312 8.936 221.059937 17.615999 223.075623 5.985 231.044769 0.654 233.059967 10.551 235.075577 2.255 237.054962 2.114 239.070007 0.69 245.059784 0.819 247.039154 3.591 249.054749 98.032997 251.070572 5.399 261.054626 16.424999 263.070251 2.569 265.049133 0.754 266.059021 0.701 267.065186 2.921 277.049683 100.0 279.065399 21.443001 281.044952 0.651 281.080292 0.654 289.049713 10.671 291.065613 4.444 292.071686 0.803 293.081635 0.883 295.060059 2.993 303.065796 1.943 307.060181 82.559998 309.075897 1.766 319.060028 7.507 325.070496 4.732 335.077423 1.01 337.070251 1.953 350.102234 0.643 368.112366 97.536003 END IONS BEGIN IONS TITLE=CCMSLIB00010149919 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149919 SCANS=20195 149.05928 9.382 173.521667 10.244 176.070892 6.117 190.085892 30.686001 277.04892 14.402 307.060028 100.0 319.05899 14.577 368.11203 27.739 END IONS BEGIN IONS TITLE=CCMSLIB00010149920 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149920 SCANS=20196 42.033798 0.775 44.049351 23.617001 91.05394 1.82 119.048965 1.553 131.04895 0.713 135.04393 1.502 149.023254 1.241 149.059555 2.766 152.951584 1.316 159.043762 1.431 159.067657 1.906 160.051453 0.755 160.075211 0.853 161.05954 1.058 163.054504 1.632 165.069809 8.2 167.084641 0.68 173.524582 0.969 173.526733 0.801 175.038788 1.226 176.070618 11.148 177.018295 4.964 177.070145 2.037 181.064972 0.704 188.070679 4.602 189.078247 6.377 190.086182 22.171 191.049118 7.711 193.064682 7.902 195.080093 1.531 205.064819 5.787 209.059647 1.392 219.044312 9.115 221.059982 17.969 223.075607 6.105 231.044769 0.667 233.059998 10.763 235.075577 2.301 237.054932 2.157 239.070007 0.704 245.059784 0.835 247.039124 3.663 249.054794 100.0 251.070618 5.507 261.054718 16.754 263.070648 1.223 265.049133 0.769 266.059631 0.715 267.065674 2.55 277.049866 63.979 279.065521 21.872999 281.044952 0.664 289.049896 4.865 291.065765 1.269 303.067017 0.849 307.060669 9.722 319.062531 0.686 END IONS BEGIN IONS TITLE=CCMSLIB00010149921 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149921 SCANS=20197 40.900219 2.048 40.902435 1.872 44.049473 1.055 149.059631 4.542 173.521942 0.841 176.070633 2.145 189.078339 2.27 190.086212 26.266001 191.093903 1.824 277.049561 1.047 289.049377 1.065 295.059845 0.669 307.06015 50.694 319.059845 5.334 325.070557 4.852 337.069946 2.003 350.102234 0.66 368.112366 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149922 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149922 SCANS=20198 44.049526 15.396 91.054298 0.642 135.044174 1.293 149.059692 5.933 152.95137 1.714 159.043991 1.131 160.052246 0.841 175.039078 2.098 176.070663 9.813 177.018448 3.355 188.070557 3.947 189.078415 10.278 190.086273 31.638 191.093948 0.8 205.064774 1.337 219.04422 1.036 221.059677 2.975 223.075684 2.279 233.059906 3.849 235.075592 1.561 237.055069 0.65 247.039215 1.662 249.054657 46.787998 251.070526 4.488 261.054565 14.63 263.070068 2.569 266.058411 0.684 267.064758 2.921 277.049561 100.0 279.065277 21.252001 281.080292 0.654 289.049683 10.671 291.065552 4.444 292.071686 0.803 293.081635 0.883 295.060089 2.993 303.065277 1.943 307.06015 82.559998 309.075897 1.766 319.06015 7.507 325.070038 0.748 335.077423 1.01 337.071198 0.651 368.114532 0.834 END IONS BEGIN IONS TITLE=CCMSLIB00010149923 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149923 SCANS=20199 42.033798 0.775 44.049351 23.617001 91.05394 1.82 119.048965 1.553 131.04895 0.713 135.04393 1.502 149.023254 1.241 149.059555 2.766 152.951584 1.316 159.043762 1.431 159.067657 1.906 160.051453 0.755 160.075211 0.853 161.05954 1.058 163.054504 1.632 165.069809 8.2 167.084641 0.68 173.526733 0.801 175.038788 1.226 176.070602 11.148 177.018295 4.964 177.070145 2.037 181.064972 0.704 188.070679 4.602 189.078247 6.377 190.086212 22.171 191.049149 7.711 193.064682 7.902 195.080093 1.531 205.064819 5.787 209.059647 1.392 219.044327 9.115 221.059952 17.969 223.075607 6.105 231.044769 0.667 233.060028 10.763 235.075577 2.301 237.054932 2.157 239.070007 0.704 245.059784 0.835 247.039124 3.663 249.054794 100.0 251.070618 5.507 261.054779 16.754 263.070648 1.223 265.049133 0.769 266.059631 0.715 267.065674 2.55 277.049866 63.979 279.065521 21.872999 281.044952 0.664 289.049896 4.865 291.065765 1.269 303.067017 0.849 307.060608 9.722 319.062531 0.686 END IONS BEGIN IONS TITLE=CCMSLIB00010149924 PEPMASS=368.113 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=MCE-DRUG NAME=(+)-Bicuculline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c4OCOc4ccc21)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149924 SCANS=20200 40.900219 2.048 40.902435 1.872 44.049473 1.055 149.059631 4.542 173.521942 0.841 176.070633 2.145 189.078339 2.27 190.086227 26.266001 191.093903 1.824 277.049561 1.047 289.049377 1.065 295.059845 0.669 307.06015 50.694 319.059845 5.334 325.070557 4.852 337.069946 2.003 350.102234 0.66 368.112335 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149925 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149925 SCANS=20201 40.793236 0.572 44.049488 0.524 45.684467 1.547 45.687069 2.352 68.049347 1.136 69.044662 0.75 70.064987 0.815 72.044121 0.611 86.05983 0.64 93.04467 0.574 95.060326 2.024 112.0755 1.644 113.070847 1.214 137.070831 7.203 149.700211 0.345 149.705902 0.432 149.709351 0.386 149.713715 0.746 149.716675 2.009 149.722015 0.337 149.725555 0.518 149.730972 0.285 165.045944 0.666 173.516556 0.549 173.519028 0.77 173.521469 0.254 173.524323 0.908 173.529037 0.588 177.025803 0.399 180.11261 0.533 185.052322 0.567 185.094589 0.7 187.047485 1.749 188.043716 0.521 188.061951 1.398 189.057266 0.66 192.036697 0.259 195.066605 0.283 208.068069 1.554 209.063492 0.857 212.043015 3.853 214.057907 0.883 215.042633 0.77 215.072754 4.242 222.077515 4.939 223.085144 0.429 235.079254 2.762 236.093063 2.523 239.054016 6.349 239.092575 0.349 254.090012 1.026 255.083023 0.528 259.099457 0.781 261.088013 0.707 262.094147 1.392 263.103455 1.949 268.11908 0.549 279.105194 4.181 279.137024 0.586 280.081268 0.524 282.093719 1.685 283.093994 0.932 295.094788 0.535 296.110077 1.237 306.116089 1.054 307.130188 16.077 309.107941 0.541 311.161469 0.663 323.123077 3.098 324.108093 0.727 327.137238 0.627 347.143066 0.539 353.132416 0.58 365.133698 0.718 367.148529 21.184999 391.169128 1.884 393.16394 0.583 411.174988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149926 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149926 SCANS=20202 40.793236 0.572 44.049488 0.524 45.684467 1.547 45.687069 2.352 68.049347 1.136 69.044662 0.75 70.064987 0.815 72.044121 0.611 86.05983 0.64 93.04467 0.574 95.060326 2.024 112.0755 1.644 113.070847 1.214 137.070831 7.203 165.045944 0.666 173.516556 0.549 173.519028 0.77 173.523697 0.9 173.529037 0.588 180.11261 0.533 185.052322 0.567 185.094589 0.7 187.047485 1.749 188.043716 0.521 188.061951 1.398 189.057266 0.66 208.068069 1.554 209.063492 0.857 212.043015 3.853 214.057907 0.883 215.072754 4.242 222.077637 4.939 235.079254 2.762 236.09314 2.523 239.054108 6.349 254.090012 1.026 255.083023 0.528 259.099457 0.781 262.094147 1.392 263.103455 1.949 268.11908 0.549 279.105194 4.181 279.137024 0.586 280.081268 0.524 282.093719 1.685 283.093994 0.932 295.094788 0.535 296.110077 1.237 306.11615 1.054 307.130249 16.077 309.107941 0.541 311.161469 0.663 323.123077 3.098 324.108093 0.727 327.137238 0.627 347.143066 0.539 353.132416 0.58 365.133698 0.718 367.14856 21.184999 391.169128 1.884 393.16394 0.583 411.174988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149927 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149927 SCANS=20203 40.793236 2.698 44.049488 2.472 68.049347 5.362 69.044662 3.538 70.064987 3.845 72.044121 2.886 86.05983 3.02 93.04467 2.708 95.060326 9.554 112.0755 7.758 113.070847 5.729 137.070831 34.001999 165.045944 3.142 173.516373 2.503 173.519028 3.633 180.11261 2.516 185.052322 2.674 185.094589 3.306 187.047485 8.258 188.043716 2.459 188.061951 6.599 189.057266 3.115 208.068069 7.338 209.063492 4.048 212.043015 18.186001 214.057907 4.167 215.072754 20.021999 222.077637 23.313 235.079254 13.038 236.09314 11.912 239.054108 29.971001 254.090012 4.842 255.083023 2.492 259.099457 3.686 262.094147 6.569 263.103455 9.202 268.11908 2.591 279.105194 19.736 279.137024 2.767 280.081268 2.476 282.093719 7.953 283.093994 4.4 295.094788 2.526 296.110077 5.839 306.11615 4.973 307.130249 75.890999 309.107941 2.554 311.161469 3.129 323.123077 14.626 324.108093 3.43 327.137238 2.959 347.143066 2.544 353.132416 2.74 365.133698 3.389 367.14856 100.0 391.169128 8.894 393.16394 2.751 411.175079 68.168999 END IONS BEGIN IONS TITLE=CCMSLIB00010149928 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149928 SCANS=20204 45.68446 1.547 45.687088 2.352 173.523697 0.9 411.175018 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149929 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149929 SCANS=20205 45.684479 1.599 45.687042 2.41 173.516739 0.865 173.529037 0.926 411.174927 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149930 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149930 SCANS=20206 40.793236 2.698 44.049488 2.472 68.049347 5.362 69.044662 3.538 70.064987 3.845 72.044121 2.886 86.05983 3.02 93.04467 2.708 95.060326 9.554 112.0755 7.758 113.070847 5.729 137.070877 34.001999 165.045944 3.142 173.519028 3.633 180.11261 2.516 185.052322 2.674 185.094589 3.306 187.047699 8.258 188.043716 2.459 188.061951 6.599 189.057266 3.115 208.068069 7.338 209.063492 4.048 212.043015 18.186001 214.057907 4.167 215.072937 20.021999 222.077637 23.313 235.079193 13.038 236.093109 11.912 239.054031 29.971001 254.090012 4.842 255.083023 2.492 259.099457 3.686 262.094147 6.569 263.103455 9.202 268.11908 2.591 279.104889 19.736 279.137024 2.767 280.081268 2.476 282.093719 7.953 283.093994 4.4 295.094788 2.526 296.110077 5.839 306.11615 4.973 307.13028 75.890999 309.107941 2.554 311.161469 3.129 323.122803 14.626 324.108093 3.43 327.137238 2.959 347.143066 2.544 353.132416 2.74 365.133698 3.389 367.148468 100.0 391.169128 8.894 393.16394 2.751 411.174866 68.168999 END IONS BEGIN IONS TITLE=CCMSLIB00010149931 PEPMASS=411.175 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=MCE-DRUG NAME=Buparlisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149931 SCANS=20207 45.684479 1.599 45.687042 2.41 173.529037 0.926 411.174927 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149932 PEPMASS=433.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miransertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)cccn1 INCHI=InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30) INCHIAUX=HNFMVVHMKGFCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149932 SCANS=20208 43.126923 0.597 43.129036 0.832 46.241341 1.47 46.243652 2.426 114.046432 0.367 115.053947 1.759 128.061646 1.835 129.069458 3.218 132.056747 0.401 142.064804 1.639 144.080521 0.65 145.063263 0.968 145.088318 0.78 149.702423 0.51 149.705887 0.473 149.709122 0.329 149.712738 1.375 149.715683 2.531 149.719009 1.122 149.72229 0.586 149.725708 0.615 168.068542 0.352 169.075836 2.126 173.521698 0.631 173.524551 1.228 173.527512 0.341 173.530701 1.031 191.058365 0.455 192.081589 0.559 205.075989 0.684 217.075867 0.633 230.071304 0.541 231.090439 0.651 232.086761 0.405 244.088303 1.822 245.105927 1.366 246.102402 5.195 257.107605 0.739 258.102478 0.528 260.104919 0.575 261.113281 3.32 262.096893 0.81 268.099884 0.621 269.106964 4.524 270.092041 0.593 271.097778 7.289 272.106598 0.774 281.106964 1.632 282.11499 4.365 285.114594 0.489 286.107788 1.557 288.124359 0.873 293.084625 0.703 294.103912 1.434 295.122375 1.522 296.119629 0.541 297.138641 2.869 305.081543 0.351 306.089996 0.376 320.120117 0.595 322.133881 2.092 335.127197 0.631 345.110016 0.479 346.133392 3.213 347.130341 0.649 361.144531 0.578 363.160675 0.57 371.12912 7.578 372.150177 0.514 373.141785 0.624 374.164612 3.756 376.158142 0.47 381.113159 0.395 382.120544 0.345 383.128906 1.961 384.136566 3.635 385.144653 1.32 388.155762 31.4 397.144989 0.668 399.160675 2.6 400.155579 2.73 401.163422 1.321 405.182983 0.72 414.171387 1.739 416.186859 100.0 433.21344 5.56 END IONS BEGIN IONS TITLE=CCMSLIB00010149933 PEPMASS=433.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miransertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)cccn1 INCHI=InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30) INCHIAUX=HNFMVVHMKGFCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149933 SCANS=20209 43.126923 0.597 43.129242 0.832 46.241341 1.47 46.243996 2.426 115.053719 1.687 128.061539 1.835 129.069443 3.218 142.064651 1.639 144.080521 0.65 145.063263 0.968 145.088318 0.78 169.075729 2.126 173.524979 1.136 173.530701 1.031 191.058365 0.455 192.081589 0.559 205.075882 0.684 217.075867 0.633 231.090439 0.651 244.088715 1.822 245.105927 1.366 246.102402 5.195 257.107605 0.739 258.102478 0.528 260.104919 0.575 261.113281 3.32 262.096893 0.81 268.099884 0.621 269.106964 4.524 270.092041 0.593 271.097778 7.289 272.106598 0.774 281.106873 1.632 282.11499 4.365 285.114594 0.489 286.107788 1.557 288.124359 0.873 293.084625 0.703 294.103912 1.434 295.122375 1.522 296.119629 0.541 297.138641 2.869 320.120117 0.595 322.133881 2.092 335.127197 0.631 345.110016 0.479 346.133392 3.213 347.130341 0.649 361.144531 0.578 363.160675 0.57 371.12915 7.578 372.150177 0.514 373.141785 0.624 374.16452 3.756 376.158142 0.47 384.136169 1.52 388.155914 31.4 397.144989 0.668 399.160675 2.6 400.155579 2.73 401.163422 1.321 405.182983 0.72 414.171387 1.739 416.18689 100.0 433.21344 5.56 END IONS BEGIN IONS TITLE=CCMSLIB00010149934 PEPMASS=433.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miransertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)cccn1 INCHI=InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30) INCHIAUX=HNFMVVHMKGFCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149934 SCANS=20210 43.126923 1.902 43.129242 2.649 115.053719 5.373 128.061539 5.844 129.069443 10.248 142.064651 5.219 144.080521 2.07 145.063263 3.083 145.088318 2.484 169.075729 6.77 173.524979 3.617 191.058365 1.449 192.081589 1.78 205.075882 2.178 217.075867 2.016 231.090439 2.073 244.088715 5.803 245.105927 4.349 246.102402 16.544001 257.107605 2.354 258.102478 1.68 260.104919 1.832 261.113281 10.574 262.096893 2.58 268.099884 1.978 269.106964 14.408 270.092041 1.888 271.097778 23.214001 272.106598 2.463 281.106873 5.198 282.11499 13.9 285.114594 1.558 286.107788 4.96 288.124359 2.781 293.084625 2.239 294.103912 4.567 295.122375 4.846 296.119629 1.722 297.138641 9.137 320.120117 1.894 322.133881 6.663 335.127197 2.009 345.110016 1.527 346.133392 10.234 347.130341 2.067 361.144531 1.842 363.160675 1.816 371.12915 24.132999 372.150177 1.636 373.141785 1.986 374.16452 11.962 376.158142 1.496 384.136169 4.84 388.155914 100.0 397.144989 2.128 399.160675 8.281 400.155579 8.694 401.163422 4.206 414.171387 5.539 416.1875 31.617001 END IONS BEGIN IONS TITLE=CCMSLIB00010149935 PEPMASS=433.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miransertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)cccn1 INCHI=InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30) INCHIAUX=HNFMVVHMKGFCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149935 SCANS=20211 46.241325 1.466 46.24398 2.202 173.530045 0.926 388.156464 3.55 416.186737 100.0 433.213593 5.855 END IONS BEGIN IONS TITLE=CCMSLIB00010149936 PEPMASS=433.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=miransertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)cccn1 INCHI=InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30) INCHIAUX=HNFMVVHMKGFCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149936 SCANS=20212 46.241352 1.47 46.244007 2.426 173.53125 1.031 388.155701 9.602 405.182983 0.72 416.186951 100.0 433.213104 2.214 END IONS BEGIN IONS TITLE=CCMSLIB00010149937 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemirolast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 INCHI=InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) INCHIAUX=HIANJWSAHKJQTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149937 SCANS=20213 40.018234 0.222 41.038651 0.428 43.267906 0.185 50.269466 0.101 51.022964 0.127 52.018166 0.111 53.002247 0.081 53.038616 0.152 54.01004 0.113 55.017853 6.014 55.029022 0.246 55.054253 0.138 56.049507 0.3 61.010494 0.489 62.018295 0.119 63.02293 0.141 64.018158 0.471 65.038567 26.388 65.040977 0.219 65.044556 0.115 66.033813 0.947 67.041626 0.196 72.937012 0.125 77.038483 0.557 78.033882 0.144 89.038658 0.091 90.033783 0.079 90.04644 0.106 91.041626 0.131 91.054199 0.384 92.049469 21.659 92.052322 0.313 92.055565 0.152 93.057312 0.382 95.049019 1.365 96.044296 0.822 104.049431 4.207 105.044701 0.403 108.044617 0.144 109.07605 1.031 110.050529 0.077 110.053101 0.083 110.055634 0.362 110.06002 100.0 110.063454 1.171 110.067039 0.989 110.073746 1.037 110.077553 0.749 110.083046 0.405 112.064339 0.178 116.049446 0.073 117.057289 0.407 118.06514 0.257 119.057922 0.075 119.060394 12.897 119.062576 0.226 119.065353 0.099 120.940285 0.155 121.076027 0.833 128.04953 0.072 129.044769 0.078 131.060394 1.651 132.05687 0.156 132.068222 4.361 132.080002 0.124 135.927872 0.136 137.067902 0.078 137.070953 12.894 137.080139 0.234 143.060394 0.162 144.068222 0.934 145.063248 0.127 145.072739 0.069 145.076096 6.624 146.064346 0.103 146.071304 19.451 146.074005 0.198 146.077423 0.117 146.08194 0.293 146.098221 0.141 149.715744 0.297 149.717468 0.198 150.951157 0.806 156.055298 0.117 157.064041 0.143 158.058868 0.075 158.071365 0.456 159.05542 1.361 160.063446 0.215 168.962082 0.112 173.059753 0.24 173.064301 0.425 173.071167 74.924004 173.078781 0.107 173.082092 4.961 173.524033 0.141 174.066391 24.587999 174.102036 0.187 185.059082 0.142 186.047729 0.148 186.066559 3.587 201.033417 0.35 201.066208 0.289 201.068283 0.188 201.077316 53.000999 201.086014 0.259 201.088287 0.356 201.091217 0.154 201.111542 0.208 201.121613 0.342 219.088623 0.208 229.083801 14.307 END IONS BEGIN IONS TITLE=CCMSLIB00010149938 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemirolast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 INCHI=InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) INCHIAUX=HIANJWSAHKJQTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149938 SCANS=20214 53.038605 0.152 55.01775 3.71 55.02895 0.246 61.010494 0.489 62.018295 0.119 65.038437 7.638 65.042274 0.127 65.044556 0.115 72.937012 0.125 77.038338 0.364 78.034004 0.11 91.041595 0.131 91.054039 0.324 92.049446 7.718 92.055565 0.152 93.057236 0.235 95.048973 1.365 96.044243 0.822 104.049385 4.207 105.044678 0.403 108.044617 0.144 110.059921 100.0 110.067574 0.989 110.073746 1.037 110.077553 0.749 110.083046 0.405 112.06443 0.178 117.057121 0.289 118.065094 0.257 119.060349 5.452 120.940285 0.155 121.075989 0.833 131.060349 1.651 132.05687 0.156 132.068161 4.361 132.080002 0.124 135.927872 0.136 137.070908 12.894 137.080139 0.234 144.068161 0.934 145.063248 0.127 145.07608 4.031 146.071274 19.451 146.08194 0.293 146.098221 0.141 150.951157 0.806 156.055298 0.117 157.064041 0.143 158.071365 0.456 159.055405 1.361 160.063446 0.215 168.962082 0.112 173.071167 45.674 174.066391 24.587999 174.102036 0.187 185.059082 0.142 186.047729 0.148 186.066559 3.587 201.033417 0.35 201.077408 53.000999 201.111542 0.208 201.121613 0.342 219.088623 0.208 229.083801 14.307 END IONS BEGIN IONS TITLE=CCMSLIB00010149939 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemirolast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 INCHI=InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) INCHIAUX=HIANJWSAHKJQTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149939 SCANS=20215 53.038605 0.152 55.017742 3.71 55.02895 0.246 61.010471 0.211 62.018295 0.119 65.038437 7.638 65.042274 0.127 65.044556 0.115 72.937012 0.125 77.038338 0.364 78.034004 0.11 91.041595 0.131 91.054039 0.324 92.049362 7.718 92.055565 0.152 93.057236 0.235 95.048973 1.365 96.044243 0.822 104.049385 4.207 105.044678 0.403 108.044617 0.144 110.059929 100.0 110.067574 0.989 110.073746 1.037 110.077568 0.749 110.083046 0.405 112.06443 0.178 117.057121 0.289 118.065094 0.257 119.060356 5.452 120.940285 0.155 121.075989 0.536 131.060349 1.651 132.05687 0.156 132.068176 4.361 132.080002 0.124 135.927872 0.136 137.070938 9.359 137.080093 0.189 144.068161 0.934 145.063248 0.127 145.076111 2.039 146.07135 2.875 156.055298 0.117 157.064041 0.143 158.071335 0.456 159.055634 0.255 173.071243 1.577 174.066528 0.581 186.066574 0.82 201.078064 0.125 END IONS BEGIN IONS TITLE=CCMSLIB00010149940 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemirolast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 INCHI=InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) INCHIAUX=HIANJWSAHKJQTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149940 SCANS=20216 55.017731 6.778 61.010468 1.219 65.038506 0.503 92.049706 2.101 104.049362 1.023 110.059883 51.449001 110.067574 0.581 110.077461 0.416 119.060295 13.216 121.075981 2.077 131.060379 1.186 132.068146 6.056 137.070877 32.146999 137.080185 0.583 145.076035 10.049 146.071243 48.495998 146.08194 0.731 146.098221 0.352 150.951187 1.078 158.071426 0.588 159.055298 3.393 160.063446 0.535 168.962082 0.279 173.071136 100.0 174.06636 61.301998 174.102036 0.467 185.059082 0.354 186.047729 0.369 186.066513 8.944 201.033844 0.33 201.077408 56.457001 229.083725 3.756 END IONS BEGIN IONS TITLE=CCMSLIB00010149941 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pemirolast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 INCHI=InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) INCHIAUX=HIANJWSAHKJQTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149941 SCANS=20217 55.017838 1.422 61.010609 0.307 92.050476 0.742 110.06002 8.034 119.060509 2.382 121.076019 0.709 132.068146 1.094 137.070984 5.037 145.076126 2.825 146.071335 13.738 150.951141 1.522 159.055557 1.162 173.071182 86.176003 174.066437 40.251999 186.066635 4.04 201.033249 0.66 201.077408 100.0 201.111542 0.392 201.121613 0.645 219.088623 0.392 229.083801 26.995001 END IONS BEGIN IONS TITLE=CCMSLIB00010149942 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149942 SCANS=20218 41.038662 0.263 43.05431 0.184 55.017864 0.566 56.049484 2.276 64.774315 0.219 71.277596 0.137 72.080742 0.28 72.98394 2.317 78.277542 0.177 84.068161 0.167 85.075951 0.397 89.038597 0.745 98.096375 0.37 116.049477 0.91 117.057304 3.197 127.122879 3.8 134.060059 1.344 141.138443 0.744 142.052597 0.343 144.055634 0.399 146.000397 0.583 149.702942 0.275 149.709534 0.265 149.71376 0.46 149.715286 0.906 149.71843 0.174 149.721619 0.304 149.724289 0.33 149.732788 0.152 150.046417 0.328 151.054245 0.802 154.065155 0.503 155.98465 3.212 155.996033 0.189 161.038696 0.916 162.046631 0.225 163.054306 0.696 164.049545 0.283 164.062088 0.171 169.064911 1.494 173.519257 0.447 173.522141 0.479 173.525497 0.514 173.530273 0.434 175.054367 0.216 176.062241 3.431 177.057495 2.024 177.070053 3.138 178.065277 5.502 179.060471 0.68 180.056046 0.133 188.049576 0.524 189.057388 0.655 189.070007 0.332 190.065292 0.576 191.073151 1.034 192.068329 0.901 193.06485 0.245 194.060181 0.258 195.080643 0.178 198.031143 0.357 201.057541 0.655 201.070099 0.207 202.065292 1.412 202.077881 1.883 203.060638 0.637 203.073135 5.671 203.085693 0.557 204.068481 2.093 204.081009 13.368 205.065125 0.176 205.076218 29.427 205.087814 0.233 206.084213 0.277 207.067993 0.154 209.071518 0.133 214.065414 0.623 215.060623 4.104 215.073212 0.602 216.068451 5.3 216.080811 0.139 217.063828 0.422 217.076279 0.35 218.083878 0.248 220.075958 0.537 227.073257 0.175 228.068924 0.233 228.081085 1.646 229.07634 11.709 229.088959 0.715 230.071655 7.348 230.084183 11.834 230.096619 1.75 231.079407 16.002001 231.091934 12.939 232.08194 0.262 232.087234 22.816 233.071152 0.22 233.095169 0.148 240.081253 0.27 241.06366 1.025 241.076477 0.393 241.088959 0.29 242.071579 1.886 242.084122 0.642 242.096878 0.283 243.0793 0.901 243.091705 0.194 244.087051 0.155 250.097794 0.188 253.07605 0.196 254.083878 0.139 255.091888 1.275 256.075897 0.155 256.08725 0.207 256.099396 0.965 257.082367 0.681 257.09494 1.894 257.107452 2.4 258.066559 0.234 258.078308 0.335 258.09024 13.523 258.092865 1.054 258.102753 3.552 259.077484 0.184 259.081909 0.69 259.085175 0.668 259.097992 100.0 259.106354 0.139 259.110931 0.246 259.114166 0.61 259.118774 0.248 260.082092 1.796 260.10141 0.221 268.087555 0.173 269.082733 0.266 270.103119 0.226 277.108948 0.446 284.082947 0.146 284.094849 0.382 284.105591 0.14 285.090118 2.943 285.105469 0.158 285.113983 58.326 285.132141 0.296 286.098114 0.131 312.101135 0.131 313.081055 0.233 313.087006 0.622 313.091492 0.602 313.108582 95.616997 313.125885 0.36 313.129852 0.663 313.136353 0.215 314.111908 0.176 441.240936 0.826 END IONS BEGIN IONS TITLE=CCMSLIB00010149943 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149943 SCANS=20219 127.122765 2.846 141.138443 1.475 155.984436 1.939 173.519257 0.886 173.526352 0.995 173.530273 0.859 173.531891 0.589 198.031143 0.708 204.08139 0.683 205.076508 1.171 230.095947 0.95 231.091171 1.22 232.087296 2.622 256.098145 0.78 257.107056 1.404 258.092865 2.088 259.098236 22.995001 260.082367 0.851 285.114258 49.069 313.108673 100.0 441.240936 1.637 END IONS BEGIN IONS TITLE=CCMSLIB00010149944 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149944 SCANS=20220 127.123184 1.329 155.984406 3.212 173.530792 1.711 204.08139 1.391 205.076508 2.386 230.095947 1.936 231.091171 2.486 232.087296 5.343 256.098145 1.589 257.107056 2.86 258.092865 4.255 259.098236 46.862 260.082367 1.733 285.114258 100.0 313.109192 78.233002 END IONS BEGIN IONS TITLE=CCMSLIB00010149945 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149945 SCANS=20221 127.122818 2.183 141.138458 1.048 155.984543 1.939 173.519257 0.886 173.531891 0.589 313.10849 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149946 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149946 SCANS=20222 127.122635 3.501 141.138428 1.814 155.984283 1.191 173.526352 1.223 173.52977 1.057 198.031143 0.87 313.108673 100.0 441.240936 2.014 END IONS BEGIN IONS TITLE=CCMSLIB00010149947 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149947 SCANS=20223 127.123184 1.329 155.984406 3.212 173.530075 1.711 204.08139 1.391 205.076508 2.386 230.095947 1.936 231.091171 2.486 232.087296 5.343 256.098145 1.589 257.107056 2.86 258.092865 4.255 259.098236 46.862 260.082367 1.733 285.114258 100.0 313.109161 78.233002 END IONS BEGIN IONS TITLE=CCMSLIB00010149948 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149948 SCANS=20224 127.122818 2.183 141.138458 1.048 155.984543 1.939 173.531891 0.589 313.108521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010149949 PEPMASS=441.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nemiralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 INCHI=InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30) INCHIAUX=MCIDWGZGWVSZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149949 SCANS=20225 127.122635 3.501 141.138428 1.814 155.984283 1.191 173.52977 1.057 198.031143 0.87 313.108704 100.0 441.240936 2.014 END IONS BEGIN IONS TITLE=CCMSLIB00010149950 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149950 SCANS=20226 51.022968 8.286 53.038605 3.537 63.022919 1.237 65.038567 2.691 77.038536 12.452 79.054161 12.259 89.038528 14.58 90.046379 6.107 91.054039 6.991 92.049454 2.029 95.04911 39.876999 96.04438 0.938 105.044662 5.181 107.04908 10.122 120.044334 39.466999 132.044556 1.144 134.060059 7.504 136.075699 14.857 149.698959 1.022 149.704254 1.666 149.708099 0.872 149.710526 2.683 149.713409 3.887 149.716568 4.953 149.719299 2.32 149.722092 2.429 149.728134 1.944 152.062057 11.91 153.069916 1.213 165.069962 1.159 169.065002 1.674 170.993973 1.991 171.011169 100.0 173.515427 3.462 173.52121 5.046 173.524246 5.668 173.526535 3.578 173.533218 2.928 178.065369 0.997 180.057159 7.852 180.080826 2.824 192.080994 12.449 196.075897 3.327 202.077637 0.919 206.097626 2.337 208.07608 13.291 208.112289 5.045 223.100189 2.003 228.093674 2.01 236.107529 13.243 239.085831 5.315 240.093597 4.983 241.089325 0.893 241.101379 5.347 242.109146 0.798 254.096344 1.285 255.104111 1.219 256.112061 1.417 268.112518 4.948 269.120148 2.956 272.038391 73.192001 283.123291 1.066 284.143921 28.16 286.054199 3.319 288.069275 7.353 297.139862 5.362 306.079834 52.463001 311.155121 8.7 312.162537 17.607 327.18576 9.105 393.129211 1.902 458.072571 5.768 483.172638 3.13 498.197327 2.405 563.128418 3.497 579.159607 2.394 749.166199 2.115 END IONS BEGIN IONS TITLE=CCMSLIB00010149951 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149951 SCANS=20227 65.038612 2.095 79.053986 2.532 91.054039 6.991 95.049019 4.247 107.049034 7.668 120.044327 39.466999 134.060059 7.504 136.075699 14.857 170.993973 1.991 171.01123 100.0 173.515427 3.462 173.520233 5.046 173.533218 2.928 180.057297 7.852 180.080734 2.824 192.080994 12.449 196.075958 3.327 206.097626 2.337 208.07608 13.291 208.112289 5.045 223.100189 2.003 236.107529 13.243 268.112671 4.948 272.038452 73.192001 284.144165 28.16 286.054199 3.319 288.069275 7.353 297.140198 5.362 306.079865 52.463001 311.155273 8.7 312.162567 17.607 327.18576 9.105 393.129211 1.902 458.072571 5.768 483.172638 3.13 498.197327 2.405 563.128418 3.497 579.159607 2.394 749.166199 2.115 END IONS BEGIN IONS TITLE=CCMSLIB00010149952 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149952 SCANS=20228 65.038612 2.095 79.053986 2.532 91.054016 6.991 95.049019 4.247 107.048996 7.668 120.044327 39.466999 134.060013 7.504 136.075714 14.857 170.993912 1.991 171.011261 100.0 173.514893 2.482 173.519516 4.468 173.533066 2.928 180.057297 7.852 180.080734 2.824 192.081055 12.449 196.075958 3.327 206.097626 2.337 208.076202 13.291 208.112335 5.012 236.107727 13.243 268.112671 4.948 272.038605 73.192001 284.144562 28.16 286.054443 3.319 288.069244 1.886 297.140198 5.362 306.08075 5.611 311.155273 8.7 312.163025 12.048 327.186493 3.972 393.129211 1.902 END IONS BEGIN IONS TITLE=CCMSLIB00010149953 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149953 SCANS=20229 173.514832 77.815002 173.532532 100.0 749.166199 74.699997 END IONS BEGIN IONS TITLE=CCMSLIB00010149954 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149954 SCANS=20230 91.054115 2.798 107.049164 2.492 134.060196 3.313 136.075668 15.301 170.994049 2.428 171.011185 100.0 173.516174 4.237 173.520859 6.176 173.534439 2.343 192.080917 10.317 208.075623 4.222 208.112259 6.175 223.100189 2.451 236.107315 14.477 272.038025 30.089001 284.143738 32.667999 286.053925 3.812 288.069275 9.0 306.079773 64.214996 312.162262 21.552 327.185425 11.145 458.072571 7.06 483.172638 3.831 498.197327 2.944 563.128418 4.28 579.159607 2.93 END IONS BEGIN IONS TITLE=CCMSLIB00010149955 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149955 SCANS=20231 65.038612 2.095 79.053986 2.532 91.054016 6.991 95.049019 4.247 107.048996 7.668 120.04435 39.466999 134.059998 7.504 136.075668 14.857 170.993912 1.991 171.011292 100.0 173.519516 4.468 180.057297 7.852 180.080734 2.824 192.081055 12.449 196.075958 3.327 206.097626 2.337 208.076248 13.291 208.112335 5.012 236.107773 13.243 268.112671 4.948 272.038605 73.192001 284.144653 28.16 286.054443 3.319 288.069244 1.886 297.140198 5.362 306.08075 5.611 311.155273 8.7 312.163116 12.048 327.186493 3.972 393.129211 1.902 END IONS BEGIN IONS TITLE=CCMSLIB00010149957 PEPMASS=749.166 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=MCE-DRUG NAME=Brilliant Blue [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1 INCHI=InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48) INCHIAUX=CTRXDTYTAAKVSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149957 SCANS=20233 91.054115 2.798 107.049164 2.492 134.060196 3.313 136.075653 15.301 170.994049 2.428 171.011185 100.0 173.520859 6.176 192.080917 10.317 208.075623 4.222 208.112259 6.175 223.100189 2.451 236.10704 14.477 272.037872 30.089001 284.143707 32.667999 286.053925 3.812 288.069275 9.0 306.079681 64.214996 312.162109 21.552 327.185425 11.145 458.072571 7.06 483.172638 3.831 498.197327 2.944 563.128418 4.28 579.159607 2.93 END IONS BEGIN IONS TITLE=CCMSLIB00010149964 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149964 SCANS=20240 45.267441 0.138 45.269951 0.25 50.014954 0.601 51.022762 3.904 51.025581 0.126 53.03838 0.3 57.934536 0.417 63.02269 0.157 65.038353 0.228 74.014801 0.85 75.022621 3.435 76.017853 0.093 76.030472 0.654 77.033607 0.088 77.038269 4.244 78.033699 0.11 86.014717 0.126 87.022598 0.352 91.053963 1.038 95.048866 3.32 96.044228 0.113 98.014824 0.672 99.022728 0.302 100.018181 0.085 100.030449 0.193 101.002937 0.13 101.038338 0.736 102.033592 0.189 102.046188 0.121 102.998985 0.13 103.053978 0.185 105.044449 0.683 115.054123 0.761 116.062088 0.118 116.971642 0.309 117.057114 0.218 117.069702 0.833 119.049004 0.955 120.044136 0.068 125.038406 0.479 126.046188 4.176 127.042801 0.244 127.054008 7.757 127.062775 0.128 128.049271 3.813 129.04454 1.132 129.056961 0.303 130.040009 0.172 130.064728 0.106 139.987289 0.123 141.057159 0.447 142.052277 0.241 143.048904 0.123 145.064713 5.95 146.059982 0.723 149.709686 0.095 149.711929 0.163 149.715576 0.168 149.718689 0.146 149.722061 0.098 149.724518 0.079 151.041595 0.136 152.049423 0.677 153.044998 0.204 153.057266 2.418 154.035599 0.188 154.041916 0.183 154.054291 0.558 154.065063 28.336 154.075165 0.512 154.077209 0.449 154.087845 0.252 154.094254 0.235 155.046021 0.078 155.060242 5.225 170.060074 1.007 179.060486 5.923 180.068329 1.014 181.038055 0.606 181.046997 0.431 181.076096 100.0 181.090973 1.021 181.105728 0.572 181.113632 0.677 181.124908 0.259 181.135132 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010149965 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149965 SCANS=20241 45.267441 0.138 45.269951 0.25 51.022812 0.179 53.038315 0.151 57.934536 0.417 75.022583 0.166 77.038269 0.87 78.033699 0.11 91.053955 0.271 95.048843 1.941 96.044228 0.113 101.002937 0.13 101.03833 0.276 102.998985 0.13 103.054077 0.185 105.044395 0.438 116.971642 0.309 117.057114 0.218 117.069557 0.257 119.048904 0.562 125.038345 0.236 126.046188 1.28 127.053932 7.49 127.06395 0.11 128.049194 3.603 129.044479 0.669 129.056839 0.303 130.064728 0.106 139.987289 0.123 141.057159 0.447 142.052277 0.241 145.064636 5.95 146.059875 0.723 152.049286 0.677 153.045517 0.168 153.057129 2.418 154.064941 26.101 154.077209 0.449 154.087845 0.252 154.094101 0.229 155.06015 5.225 170.060074 1.007 179.060486 5.923 180.068329 1.014 181.038055 0.606 181.046997 0.431 181.076096 100.0 181.090973 1.021 181.105728 0.572 181.113632 0.677 181.124908 0.259 181.135132 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010149966 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149966 SCANS=20242 45.270023 0.251 57.934528 0.501 95.04882 0.206 126.046638 0.166 127.053993 2.275 128.049286 0.95 129.044403 0.144 141.05719 0.248 145.064713 2.503 146.060059 0.284 153.057251 0.723 154.065018 24.704 154.094162 0.211 155.060242 2.502 170.060379 0.372 179.060577 4.858 180.068359 1.292 181.07608 100.0 181.090927 1.571 181.105728 0.689 181.113617 0.772 181.12468 0.246 181.134476 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010149967 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149967 SCANS=20243 45.267441 0.138 45.269985 0.25 101.002937 0.13 102.998985 0.13 116.971642 0.309 139.987289 0.123 180.068222 0.179 181.038055 0.606 181.046997 0.431 181.076141 100.0 181.105728 0.572 181.113708 0.677 181.125061 0.259 181.135559 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010149968 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149968 SCANS=20244 45.269749 0.377 51.022812 0.676 53.038315 0.573 57.934544 1.579 75.022583 0.629 77.038269 3.293 78.033699 0.417 91.053955 1.025 95.048843 7.342 96.044228 0.426 101.03833 1.045 103.054077 0.7 105.044395 1.658 117.057114 0.824 117.069557 0.974 119.048904 2.125 125.038345 0.892 126.04615 4.843 127.053925 28.336 127.06395 0.416 128.049179 13.631 129.044495 2.529 129.056839 1.144 130.064728 0.402 141.057144 1.69 142.052277 0.913 145.064621 22.509001 146.05983 2.737 152.049286 2.56 153.045517 0.637 153.057098 9.147 154.064896 98.739998 154.077209 1.697 154.087845 0.955 154.094055 0.867 155.06012 19.768 170.059998 3.809 179.060425 22.407 180.068329 3.837 181.075989 100.0 181.09111 1.516 181.113449 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010149969 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149969 SCANS=20245 45.270023 0.251 57.934551 0.227 95.04882 0.206 126.046638 0.166 127.054031 2.275 128.049286 0.95 129.044403 0.144 141.05719 0.248 145.064713 2.503 146.060059 0.284 153.057251 0.723 154.065033 24.704 154.094162 0.211 155.060272 2.502 170.060379 0.372 179.060577 4.858 180.068405 1.292 181.07608 100.0 181.090927 1.571 181.105728 0.689 181.113617 0.772 181.12468 0.246 181.134476 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010149970 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149970 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149970 SCANS=20246 45.267441 0.138 45.269985 0.25 101.002937 0.13 102.998985 0.13 116.971939 0.131 180.068222 0.179 181.038055 0.606 181.046997 0.431 181.076157 100.0 181.105728 0.572 181.113708 0.677 181.125061 0.259 181.135559 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010149971 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149971 SCANS=20247 45.269749 0.377 51.022812 0.676 53.038315 0.573 57.93454 0.54 75.022583 0.629 77.038269 3.293 78.033699 0.417 91.053955 1.025 95.048851 7.342 96.044228 0.426 101.03833 1.045 103.054077 0.7 105.044395 1.658 117.057114 0.824 117.069557 0.974 119.048904 2.125 125.038345 0.892 126.04615 4.843 127.053925 28.336 127.06395 0.416 128.049194 13.631 129.044495 2.529 129.056839 1.144 130.064728 0.402 141.057144 1.69 142.052277 0.913 145.064621 22.509001 146.05986 2.737 152.049286 2.56 153.045517 0.637 153.057098 9.147 154.064896 98.739998 154.077209 1.697 154.087845 0.955 154.094055 0.867 155.06012 19.768 170.059998 3.809 179.060425 22.407 180.068329 3.837 181.075989 100.0 181.09111 1.516 181.113449 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010149972 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149972 SCANS=20248 41.025906 0.219 41.038528 0.103 42.033722 0.709 42.505386 0.12 42.50769 0.172 44.979237 0.384 45.974483 2.866 45.987061 0.469 46.982311 0.294 46.994862 1.568 47.966377 0.191 47.982849 0.165 48.002712 0.134 48.990643 0.373 50.015022 0.21 51.022762 6.555 51.025955 0.214 52.018066 0.097 53.038399 2.722 54.033634 1.407 55.017673 1.334 56.049248 0.146 57.934566 2.46 58.932411 0.368 59.930023 0.904 59.940308 0.087 60.93029 0.181 61.010437 1.209 61.927567 0.455 62.014816 0.118 62.01825 2.316 62.989658 2.873 63.006229 0.277 63.022652 3.715 63.980759 0.116 63.984924 22.712999 63.988941 0.464 63.99004 0.518 63.997463 0.212 64.014038 0.575 64.030495 0.176 64.985519 0.255 65.038315 0.548 66.033531 0.411 66.046112 0.437 67.041351 2.816 67.053833 0.077 70.957611 0.089 72.936768 0.1 72.957947 0.144 73.956131 0.083 74.927368 0.09 74.937256 0.263 75.935066 0.37 75.945137 0.311 76.932625 0.093 77.038261 18.931 77.04335 0.32 77.046265 0.392 77.048645 0.194 77.940613 0.11 77.951012 0.101 78.013107 2.51 78.033516 0.676 78.046104 0.351 79.012558 0.084 79.020958 2.863 79.053925 12.523 79.059174 0.31 79.062103 0.204 79.064796 0.145 80.008919 0.213 80.024361 0.158 80.049171 1.677 81.01683 0.513 81.033226 0.322 89.0383 2.341 90.046364 0.523 90.914528 0.162 91.041359 0.584 91.912338 0.18 93.908356 0.088 93.945724 0.313 95.048843 13.128 95.055733 0.254 95.059608 0.196 95.062881 0.125 96.044113 0.556 102.914124 0.114 104.049156 0.272 104.930161 0.099 105.044434 2.626 105.057228 0.162 105.927956 0.113 106.047867 0.331 106.055443 0.366 106.064842 100.0 106.072632 1.861 106.077705 1.276 106.081421 0.888 106.086472 0.402 106.091324 0.207 106.096054 0.128 106.980751 0.139 107.048889 24.82 107.056725 0.336 107.062035 0.354 107.065628 0.2 107.071259 0.116 108.925095 0.139 109.922562 0.174 114.985916 0.135 115.986023 0.553 116.485252 0.387 116.984474 0.192 117.483429 0.476 117.98259 0.21 118.065163 0.102 118.909332 0.099 119.907288 0.3 119.91729 0.12 122.930664 0.103 123.990707 0.086 124.991333 1.126 125.490456 0.831 125.989616 0.362 126.488541 0.944 126.987801 0.444 134.919998 0.089 136.920105 0.446 137.917938 0.394 137.928146 0.315 137.996582 0.067 138.47583 0.14 138.916153 0.103 138.935577 0.529 138.975739 0.131 139.913788 0.117 139.92366 0.146 139.973236 0.575 140.931107 0.12 141.92012 0.104 142.928345 0.134 145.488571 0.189 145.987885 3.526 146.487473 1.036 146.986694 0.263 147.485077 1.776 147.980301 0.264 147.983002 0.747 148.482635 0.202 148.978577 0.94 149.478775 0.123 149.710739 0.114 149.711929 0.121 149.715164 0.122 149.719772 0.088 149.722473 0.083 150.951218 0.1 150.971909 0.177 151.943527 0.279 152.94136 0.236 152.951385 0.708 153.949234 0.46 153.959274 2.098 154.935074 0.068 154.946793 0.227 154.97963 0.073 154.993256 3.287 155.492569 0.992 155.928589 0.18 155.954697 0.43 155.991653 0.243 156.490463 1.56 156.943985 0.129 156.956924 0.091 156.98999 0.737 157.489334 0.134 157.951736 0.353 158.942551 0.108 160.939407 0.087 163.954895 0.128 169.954468 0.08 170.027084 73.648003 170.040314 0.881 170.053757 0.499 170.061401 0.508 170.071396 0.201 170.952225 0.221 170.961777 0.387 170.964279 0.1 171.960037 0.581 172.958511 0.16 173.522888 0.067 173.956482 0.241 174.954849 0.14 184.929794 0.114 187.053833 5.5 198.939087 0.308 213.962875 0.806 END IONS BEGIN IONS TITLE=CCMSLIB00010149973 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149973 SCANS=20249 42.033787 0.17 42.505386 0.163 42.50769 0.234 44.979252 0.521 45.974464 1.092 45.98708 0.637 46.994877 2.129 47.982849 0.224 48.002728 0.182 48.990643 0.506 51.022846 0.372 53.038418 0.997 55.017662 0.458 57.934608 1.389 58.932434 0.499 59.930019 1.228 59.940308 0.118 60.93029 0.246 61.01046 1.642 61.927567 0.617 62.018265 3.145 62.989681 3.901 63.006229 0.376 63.021904 0.152 63.98077 0.157 63.984928 21.875999 63.988998 0.637 63.992878 0.264 63.997463 0.288 64.014038 0.781 64.985519 0.346 66.046059 0.16 67.041382 0.478 73.956131 0.113 74.927368 0.123 75.935127 0.503 75.94519 0.186 76.932739 0.118 77.0383 2.834 77.940613 0.149 77.951012 0.137 78.013138 3.409 78.033524 0.163 78.046135 0.147 79.012558 0.113 79.020996 3.887 79.053932 12.945 79.059265 0.375 79.062027 0.278 80.008919 0.289 80.024361 0.214 80.049202 0.717 81.01683 0.696 81.033142 0.193 89.038445 0.733 90.046944 0.216 91.912384 0.244 93.908356 0.12 93.945724 0.425 95.048859 12.144 95.05584 0.267 95.059662 0.204 96.044136 0.557 105.044449 2.943 105.057152 0.156 106.047905 0.269 106.055382 0.364 106.06488 92.295998 106.072739 2.04 106.077744 1.428 106.081436 0.837 106.086548 0.424 106.091324 0.177 106.096436 0.096 107.048904 26.127001 107.057091 0.412 107.061996 0.476 107.065659 0.223 108.924988 0.137 109.922562 0.236 115.985893 0.302 116.485222 0.525 116.984474 0.261 117.483429 0.646 117.98259 0.285 119.907257 0.407 122.930664 0.139 124.991501 0.633 125.490547 1.129 125.989616 0.491 126.488541 1.282 126.987801 0.603 136.920349 0.182 137.917908 0.535 137.928314 0.274 137.996582 0.091 138.47583 0.19 138.916153 0.139 138.935349 0.221 138.975739 0.177 139.913788 0.159 139.92366 0.199 139.973236 0.78 140.931107 0.163 141.92012 0.141 142.928345 0.182 145.488571 0.257 145.987885 4.787 146.487473 1.407 146.986694 0.357 147.485077 2.412 147.983002 1.014 148.482635 0.275 148.978577 1.276 149.478775 0.167 149.710968 0.144 149.719772 0.12 152.94136 0.271 152.951645 0.241 153.949249 0.625 153.959396 0.934 154.935074 0.092 154.946747 0.265 154.97963 0.098 154.993256 4.463 155.492645 1.347 155.928589 0.244 155.954697 0.584 155.991653 0.33 156.490463 2.119 156.943985 0.176 156.956924 0.124 156.98999 1.001 157.489334 0.182 157.951736 0.479 158.942551 0.147 160.939407 0.119 169.954468 0.108 170.027069 100.0 170.040314 1.196 170.053757 0.677 170.061401 0.689 170.071396 0.272 170.952225 0.301 170.964279 0.135 171.960022 0.789 172.958511 0.218 173.522888 0.091 173.956482 0.327 174.954849 0.19 184.929794 0.155 187.053833 7.468 END IONS BEGIN IONS TITLE=CCMSLIB00010149974 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149974 SCANS=20250 42.505459 0.11 42.507702 0.223 46.994987 0.119 48.002815 0.123 61.010487 0.668 62.018291 2.056 62.989735 1.018 63.006485 0.12 63.985111 0.959 64.014061 0.578 64.985611 0.152 78.013145 4.032 79.012558 0.134 79.020988 4.597 80.008926 0.342 80.024361 0.253 81.016853 0.823 89.039841 0.107 90.047256 0.127 106.047905 0.318 106.064911 95.934998 106.072586 1.621 106.077896 1.357 106.081444 0.856 106.086517 0.41 106.091301 0.167 106.096436 0.114 107.048958 12.075 107.058037 0.127 115.985878 0.357 116.485222 0.622 116.984322 0.309 117.483421 0.764 117.982513 0.337 124.991501 0.749 125.490547 1.335 125.989693 0.581 126.488579 1.516 126.987831 0.713 137.918274 0.112 137.996582 0.108 138.475739 0.21 138.975647 0.203 139.973282 0.543 145.488342 0.135 145.987808 2.148 146.48732 0.6 146.986771 0.143 147.484772 1.193 147.98204 0.618 148.482117 0.125 148.978561 1.218 149.478729 0.186 149.719772 0.142 152.94136 0.321 152.95163 0.285 153.949203 0.739 153.960449 0.164 154.935074 0.109 154.94696 0.314 154.97963 0.116 154.99324 1.851 155.492523 0.607 155.954666 0.549 156.490479 1.029 156.943985 0.208 156.956924 0.147 156.989563 0.361 157.951752 0.566 169.954468 0.128 170.027084 100.0 170.040421 1.09 170.053772 0.755 170.061279 0.684 170.071457 0.322 170.95224 0.356 170.964279 0.16 171.959976 0.933 172.958511 0.258 173.522888 0.108 173.956299 0.387 174.954849 0.225 184.928925 0.109 187.053833 2.475 END IONS BEGIN IONS TITLE=CCMSLIB00010149975 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149975 SCANS=20251 42.033787 0.184 44.979252 0.564 45.974464 1.183 45.98708 0.69 46.994873 2.306 47.982849 0.242 48.002678 0.198 48.990643 0.548 51.022846 0.403 53.038418 1.08 55.017662 0.496 57.934608 1.505 58.932434 0.541 59.930019 1.331 59.940308 0.128 60.93029 0.266 61.010448 1.779 61.927567 0.669 62.018242 3.407 62.98967 4.227 63.006161 0.407 63.021904 0.165 63.98077 0.17 63.984913 23.702 63.988998 0.69 63.990898 0.507 63.992878 0.287 63.997463 0.312 64.014023 0.846 64.985489 0.375 66.046059 0.173 67.041382 0.518 73.956131 0.122 74.927368 0.133 75.935127 0.544 75.94519 0.201 76.932739 0.128 77.0383 3.071 77.940613 0.162 77.951012 0.149 78.013069 1.643 78.033524 0.177 78.046135 0.16 79.020973 0.464 79.053932 14.026 79.059265 0.406 79.062027 0.301 80.008881 0.151 80.049202 0.777 81.033142 0.209 89.038269 0.794 90.046204 0.234 91.912384 0.265 93.908356 0.13 93.945724 0.46 95.048859 13.158 95.05584 0.29 95.059662 0.221 96.044136 0.603 105.044449 3.189 105.057152 0.169 106.055382 0.394 106.064819 100.0 106.072899 2.211 106.077553 1.548 106.081314 0.907 106.086571 0.459 106.091347 0.192 107.048859 28.306999 107.056839 0.446 107.061996 0.515 107.065659 0.242 108.924988 0.149 109.922562 0.256 119.907257 0.441 122.930664 0.151 136.920349 0.198 137.917847 0.58 137.928314 0.297 138.916153 0.151 138.935349 0.24 139.913788 0.172 139.92366 0.215 140.931107 0.177 141.92012 0.153 142.928345 0.197 149.710968 0.156 153.959244 1.012 155.928589 0.264 155.954712 0.633 157.951706 0.452 158.942551 0.159 160.939407 0.129 170.952194 0.17 END IONS BEGIN IONS TITLE=CCMSLIB00010149976 PEPMASS=187.054 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=MCE-DRUG NAME=mafenide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCc1ccc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) INCHIAUX=TYMRLRRVMHJFTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149976 SCANS=20252 42.505348 0.163 42.507683 0.234 61.010487 0.24 62.018299 0.828 62.989704 0.368 63.985439 0.332 64.01403 0.301 78.013176 2.029 79.021011 2.493 80.008934 0.197 81.016808 0.509 90.047539 0.215 106.064972 39.075001 106.072571 0.659 106.077934 0.453 106.08168 0.385 107.049026 4.221 115.985924 0.167 116.485229 0.338 116.984764 0.14 117.483444 0.327 117.982689 0.222 124.991493 0.29 125.490547 0.599 125.989525 0.376 126.48848 0.919 126.987755 0.448 138.475922 0.19 138.975815 0.177 139.973221 0.78 145.488678 0.257 145.987915 4.787 146.487534 1.407 146.986664 0.357 147.485199 2.412 147.983505 1.014 148.482834 0.275 148.978592 1.276 149.478806 0.167 152.95166 0.139 153.949326 0.445 154.94635 0.147 154.993271 4.463 155.492691 1.347 155.991653 0.33 156.490463 2.119 156.990128 1.001 157.489334 0.182 170.027069 100.0 170.040237 1.196 170.053757 0.677 170.061493 0.689 170.07132 0.27 171.960114 0.467 173.956848 0.161 184.930298 0.155 187.053833 7.468 END IONS BEGIN IONS TITLE=CCMSLIB00010149977 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149977 SCANS=20253 42.033669 2.09 44.049286 100.0 44.051571 5.359 44.053864 0.96 59.060062 2.075 69.044334 2.594 92.03653 0.601 97.978859 0.475 107.023697 0.249 107.989937 0.316 117.031746 0.673 123.000824 0.294 124.008705 0.356 125.997368 0.275 132.985107 0.606 133.99292 0.549 141.950775 0.319 149.710175 0.266 149.711624 0.524 149.715317 0.557 149.718735 0.457 149.721512 0.292 150.011902 0.63 151.019653 2.473 156.962082 0.563 162.012024 0.263 168.962006 1.33 173.527405 0.276 175.02005 0.263 176.014938 0.291 177.022766 0.351 183.972855 0.79 185.988861 4.405 186.972656 0.436 190.019012 0.34 195.972931 0.405 209.988708 4.653 210.984207 0.958 218.049469 3.088 219.057251 0.62 236.999603 0.488 253.963638 0.463 253.977356 0.394 254.026138 84.57 254.08902 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010149978 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149978 SCANS=20254 42.033669 2.09 44.049286 100.0 44.051571 5.359 44.053864 0.96 59.060062 2.075 69.044334 2.594 168.961899 0.458 175.019714 0.263 183.972916 0.501 185.988663 1.033 186.972504 0.326 195.972931 0.405 209.988663 1.65 210.984116 0.537 218.049561 0.597 219.057312 0.374 236.999603 0.488 253.963638 0.463 253.977356 0.394 254.026138 84.57 254.08902 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010149979 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149979 SCANS=20255 42.033699 2.09 44.049328 100.0 44.051579 3.491 44.053864 0.953 59.060116 1.644 69.044365 1.451 168.961899 0.458 175.019714 0.263 183.972916 0.501 185.988937 0.56 186.972504 0.326 195.972961 0.405 209.988632 1.65 210.984024 0.537 254.026291 2.59 END IONS BEGIN IONS TITLE=CCMSLIB00010149980 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149980 SCANS=20256 44.049263 2.551 253.963638 0.547 253.977356 0.466 254.026108 100.0 254.08902 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010149981 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149981 SCANS=20257 42.033627 1.482 44.049244 100.0 44.051567 5.616 44.053864 1.006 59.06002 2.174 69.044312 2.718 185.98851 1.083 195.9729 0.339 209.988693 1.497 210.984207 0.483 218.049561 0.625 219.057312 0.392 236.999603 0.512 254.026184 37.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010149982 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149982 SCANS=20258 42.033699 2.09 44.049328 100.0 44.051579 3.491 44.052639 2.495 44.053864 0.953 59.060116 1.644 69.044365 1.451 168.961899 0.458 175.019714 0.263 183.972916 0.501 185.988937 0.56 186.972504 0.326 195.972961 0.405 209.988632 1.65 210.984024 0.537 254.026291 2.59 END IONS BEGIN IONS TITLE=CCMSLIB00010149983 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149983 SCANS=20259 44.049263 2.551 253.963638 0.547 253.977356 0.466 254.026093 100.0 254.08902 0.645 END IONS BEGIN IONS TITLE=CCMSLIB00010149984 PEPMASS=254.026 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=MCE-DRUG NAME=tizanidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1c(NC2=NCCN2)c2nsnc2cc1 INCHI=InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) INCHIAUX=XFYDIVBRZNQMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149984 SCANS=20260 42.033627 1.482 44.04924 100.0 44.051567 5.616 44.052574 2.891 44.053864 1.006 44.055202 0.51 59.06002 2.174 69.044312 2.718 185.98851 1.083 195.9729 0.339 209.988693 1.497 210.984207 0.483 218.049561 0.625 219.057312 0.392 236.999603 0.512 254.026184 37.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010149985 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149985 SCANS=20261 41.038471 5.567 41.040573 0.208 42.033707 1.458 44.049358 0.456 53.013214 0.184 55.054028 2.83 56.049263 14.378 56.052502 0.335 57.06966 6.443 57.072906 0.191 65.038338 0.174 67.053947 1.263 68.049255 0.203 69.057022 0.267 69.069603 0.454 70.064804 2.609 82.064789 0.546 83.072678 0.177 84.073708 0.119 84.080452 27.433001 84.086113 0.625 84.089462 0.47 84.092094 0.24 96.080482 0.117 98.09613 12.723 98.103355 0.128 105.06958 0.15 106.064812 0.363 107.072556 0.401 112.111786 1.204 138.127075 0.139 140.117355 0.461 140.128922 0.2 140.143112 100.0 140.153595 1.719 140.163025 0.924 140.168579 0.823 140.175934 0.286 140.18309 0.179 149.710129 0.103 149.714615 0.186 149.717056 0.145 149.720108 0.108 150.091003 0.627 173.518509 0.152 173.52359 0.103 173.526932 0.127 289.190002 0.097 289.227631 18.407 END IONS BEGIN IONS TITLE=CCMSLIB00010149986 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149986 SCANS=20262 41.038513 0.3 55.054123 0.179 56.04929 2.072 57.069679 1.607 67.054047 0.189 70.064812 0.906 84.080482 14.39 84.086121 0.287 84.08963 0.254 98.096138 12.858 112.111832 1.001 140.117416 0.473 140.128922 0.272 140.143066 100.0 140.153992 2.025 140.16272 0.868 140.168594 0.842 140.175858 0.339 140.183044 0.198 150.091095 0.475 173.518509 0.207 173.52359 0.14 289.190002 0.132 289.227631 25.01 END IONS BEGIN IONS TITLE=CCMSLIB00010149987 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149987 SCANS=20263 41.038513 0.47 55.054123 0.28 56.04929 3.247 57.069679 2.519 67.054047 0.296 70.064812 1.42 84.080482 22.549 84.086121 0.449 84.08963 0.398 98.096138 20.148001 112.111832 1.569 140.117538 0.479 140.143127 100.0 140.153564 1.736 140.162979 0.868 140.168655 0.837 140.175964 0.304 150.091461 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010149988 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149988 SCANS=20264 84.080498 0.374 98.09613 0.706 140.117325 0.473 140.128922 0.272 140.143082 100.0 140.153946 2.025 140.162827 0.868 140.168655 0.842 140.175873 0.339 140.183044 0.198 150.091049 0.475 173.52359 0.14 289.190002 0.132 289.227875 4.312 END IONS BEGIN IONS TITLE=CCMSLIB00010149989 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149989 SCANS=20265 140.142929 100.0 140.154541 1.794 140.162354 1.125 140.168427 0.893 140.175751 0.374 150.090836 0.364 173.518509 0.354 289.2276 42.724998 END IONS BEGIN IONS TITLE=CCMSLIB00010149990 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149990 SCANS=20266 41.038513 0.47 55.054123 0.28 56.049282 3.247 57.069679 2.519 67.054047 0.296 70.064812 1.42 84.080482 22.549 84.086121 0.449 84.08963 0.398 98.096138 20.148001 112.111832 1.569 140.117538 0.479 140.143127 100.0 140.153564 1.736 140.162979 0.868 140.168655 0.837 140.175964 0.304 150.091461 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010149991 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149991 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149991 SCANS=20267 84.080498 0.374 98.09613 0.706 140.117325 0.473 140.128922 0.272 140.143082 100.0 140.153946 2.025 140.162827 0.868 140.168655 0.842 140.175873 0.339 140.183044 0.198 150.091049 0.475 173.52359 0.14 289.190002 0.132 289.227844 4.312 END IONS BEGIN IONS TITLE=CCMSLIB00010149992 PEPMASS=289.227 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=MCE-DRUG NAME=Levobupivacaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 INCHIAUX=LEBVLXFERQHONN-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149992 SCANS=20268 140.142914 100.0 140.154541 1.794 140.162354 1.125 140.168427 0.893 140.175751 0.374 150.090836 0.364 289.2276 42.724998 END IONS BEGIN IONS TITLE=CCMSLIB00010149993 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149993 SCANS=20269 44.022606 1.393 44.024956 2.025 55.054085 10.89 57.069767 1.327 65.038315 19.475 69.069641 12.621 91.053978 4.409 93.033134 1.52 97.100983 4.315 107.048943 20.657 111.043839 6.116 119.049034 16.910999 121.028244 54.424 121.036896 1.215 121.039116 5.272 123.043907 4.372 131.048981 7.331 133.064667 1.966 135.043991 4.366 145.064819 6.419 149.707687 2.195 149.709961 1.878 149.713104 4.135 149.715683 2.104 149.719315 4.112 149.722778 2.127 159.080368 1.202 163.062485 1.571 164.070496 5.379 165.054596 27.198 173.516205 1.383 173.519913 1.743 173.523178 1.929 173.526413 1.907 190.050201 4.515 215.143524 2.138 233.154236 4.309 283.084198 2.188 396.216888 100.0 483.321625 22.851999 END IONS BEGIN IONS TITLE=CCMSLIB00010149994 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149994 SCANS=20270 44.024914 2.572 55.054085 19.341 57.069767 2.356 69.069641 22.415001 91.053978 7.829 97.100983 7.663 107.048943 36.687 119.049034 30.034 121.028297 96.656998 121.036896 2.158 123.043907 7.764 131.048981 13.021 133.064667 3.492 135.043991 7.755 145.064819 11.4 159.080368 2.134 163.062485 2.79 164.070496 9.553 165.054642 48.304001 173.517929 2.446 173.519913 3.096 173.524719 2.838 190.050201 8.019 215.143524 3.796 233.154236 7.653 283.084198 3.885 396.217102 100.0 483.321625 40.584999 END IONS BEGIN IONS TITLE=CCMSLIB00010149995 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149995 SCANS=20271 55.054085 20.009001 57.069767 2.438 69.069641 23.190001 91.053978 8.1 97.100983 7.928 107.048943 37.955002 119.049034 31.073 121.028297 100.0 121.036896 2.232 123.043907 8.033 131.048981 13.471 133.064667 3.612 135.043991 8.023 145.064819 11.795 159.080368 2.208 163.062485 2.887 164.070496 9.883 165.054703 49.974998 173.517929 2.531 173.520493 3.203 190.050201 8.297 215.143524 3.927 233.154236 7.917 283.084198 4.02 396.218658 2.77 END IONS BEGIN IONS TITLE=CCMSLIB00010149996 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149996 SCANS=20272 44.024914 2.572 165.05426 7.342 173.519241 2.64 396.217041 100.0 483.321808 5.293 END IONS BEGIN IONS TITLE=CCMSLIB00010149997 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149997 SCANS=20273 173.524719 5.346 396.217194 100.0 483.321594 76.459 END IONS BEGIN IONS TITLE=CCMSLIB00010149998 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149998 SCANS=20274 55.054031 20.466 69.069603 22.198 91.053947 6.277 97.10099 8.109 107.048912 33.096001 119.049011 26.431 121.028275 100.0 123.043961 6.901 131.049011 11.765 133.064407 3.253 135.043945 7.608 145.064835 9.3 163.062683 2.952 164.070618 10.109 165.054779 43.091999 173.520493 3.276 190.050171 7.647 215.143738 3.678 233.154816 7.089 283.084381 3.998 396.22052 2.548 END IONS BEGIN IONS TITLE=CCMSLIB00010149999 PEPMASS=483.322 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=MCE-DRUG NAME=OTILONIUM [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 INCHI=InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 INCHIAUX=NQHNLNLJPDMBFN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010149999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010149999 SCANS=20275 44.024914 2.572 165.05426 7.342 173.519684 2.554 396.217041 100.0 483.322144 5.293 END IONS BEGIN IONS TITLE=CCMSLIB00010150001 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150001 SCANS=20277 40.228733 1.853 41.038601 2.797 45.033463 17.983 49.790661 1.205 49.793674 1.55 51.022964 0.728 53.002216 1.941 57.013512 4.552 57.069855 1.066 62.015053 0.641 63.022915 1.003 66.974495 1.932 67.054489 0.912 69.069672 29.103001 72.983902 1.748 75.022896 1.543 77.038567 0.422 81.013458 1.922 83.029091 4.415 87.022797 0.4 89.038506 0.636 90.974464 1.186 91.054237 0.877 92.99015 0.766 95.049095 1.744 96.983925 0.699 97.044769 0.452 101.038544 0.882 105.044777 0.464 107.029099 18.364 108.036926 6.101 116.990135 4.67 118.065048 0.651 119.049065 2.038 122.999504 0.534 128.049469 1.708 129.044662 1.63 130.065002 0.522 143.005783 100.0 145.052261 0.827 149.698471 0.437 149.701889 0.492 149.70549 0.553 149.710205 1.22 149.713882 2.051 149.716599 2.813 149.718887 1.109 149.721985 1.145 149.726852 0.777 149.735184 0.44 156.044342 6.904 158.060181 1.425 161.038651 0.968 163.054214 0.538 170.052734 0.39 173.047318 0.787 173.522537 1.906 173.525177 1.593 173.527145 0.537 173.52977 1.176 176.07077 0.572 181.044922 2.379 182.052689 1.16 183.060623 2.154 184.039474 5.943 186.05513 3.661 188.04953 0.728 190.065002 0.623 194.052658 0.77 208.055878 1.428 209.063797 4.254 210.071564 1.841 211.055511 1.115 214.050034 9.554 217.021729 0.627 218.029633 0.905 219.048248 0.707 221.063797 2.16 222.071533 0.752 226.078979 2.017 232.060577 4.192 237.058533 0.626 238.066376 13.412 242.061493 3.974 245.040375 13.323 246.024292 0.695 246.055817 0.86 249.035187 5.008 252.082153 0.435 253.029022 0.571 256.032288 1.513 261.047791 2.232 266.061401 1.331 272.027618 1.662 273.0354 47.849998 276.022583 1.03 276.059235 2.077 288.059174 2.649 300.058929 5.559 301.030304 2.369 312.067047 0.573 316.053955 9.404 344.048279 85.986 362.058685 93.073997 430.12207 7.978 448.13208 72.542999 END IONS BEGIN IONS TITLE=CCMSLIB00010150002 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150002 SCANS=20278 40.227467 1.497 40.22884 1.853 41.038601 2.797 45.033463 17.983 49.790661 1.205 49.793674 1.55 53.00222 1.941 57.069855 1.066 67.054489 0.912 69.069672 29.103001 143.005768 100.0 156.044098 1.184 158.060333 0.892 173.522339 1.906 173.52977 1.176 184.039505 4.854 186.05513 3.661 214.050018 9.554 232.060562 4.192 238.066177 1.749 242.062088 1.55 245.04068 4.729 246.055817 0.86 249.035339 1.184 256.032135 1.02 261.047852 1.493 266.061493 1.198 273.035583 25.014999 276.059235 2.077 288.059204 2.649 300.059143 5.489 301.030273 2.369 316.054138 9.404 344.04834 85.986 362.058716 93.073997 430.12207 7.978 448.13208 72.542999 END IONS BEGIN IONS TITLE=CCMSLIB00010150003 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150003 SCANS=20279 40.227707 1.278 41.038708 2.797 45.03355 17.983 53.00222 1.941 57.069855 1.066 67.054489 0.912 69.069824 26.134001 143.005859 100.0 156.044098 1.184 158.060333 0.892 173.522919 1.906 173.530518 1.046 184.039505 4.854 186.05513 3.661 214.050217 9.554 232.060959 4.192 238.066177 1.749 242.062088 1.55 245.04068 4.729 246.055817 0.86 249.035339 1.184 256.032135 1.02 261.047852 1.493 266.061493 1.198 273.035614 25.014999 276.059235 2.077 288.059204 2.649 300.059143 5.489 301.030273 2.369 316.054199 9.404 344.048645 28.301001 362.05899 54.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010150004 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150004 SCANS=20280 49.790661 1.661 49.793674 2.136 173.521667 2.198 344.049225 1.602 362.058594 1.985 430.122192 10.997 448.132111 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150005 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150005 SCANS=20281 40.227467 1.608 40.229618 1.991 41.038441 1.98 45.033318 12.029 69.069527 31.268999 143.005386 25.231001 173.529099 1.263 214.049744 7.196 232.060028 3.435 273.035156 1.723 316.053711 1.601 344.048218 92.384003 362.058533 100.0 430.121674 2.74 448.131775 7.89 END IONS BEGIN IONS TITLE=CCMSLIB00010150006 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150006 SCANS=20282 40.227707 1.278 41.038708 2.797 45.033585 17.983 53.00222 1.941 57.069855 1.066 67.054489 0.912 69.06987 26.134001 143.00592 100.0 156.044098 1.184 158.060333 0.892 173.523392 1.906 184.039505 4.854 186.05513 3.661 214.050201 9.554 232.061035 4.192 238.066177 1.749 242.062088 1.55 245.04068 4.729 246.055817 0.86 249.035339 1.184 256.032135 1.02 261.047852 1.493 266.061493 1.198 273.035553 25.014999 276.059235 2.077 288.059204 2.649 300.059143 5.489 301.030273 2.369 316.054077 9.404 344.048492 28.301001 362.058868 54.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010150007 PEPMASS=448.132 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=MCE-DRUG NAME=Elvitegravir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 INCHIAUX=JUZYLCPPVHEVSV-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150007 SCANS=20283 49.790661 1.661 49.793674 2.136 344.049225 1.602 362.058594 1.985 430.122192 10.997 448.132019 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150008 PEPMASS=461.082 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=MCE-DRUG NAME=TECARFARIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3 INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150008 SCANS=20284 51.023037 3.071 65.038551 21.544001 77.038528 32.946999 79.054153 39.785999 91.054047 7.364 93.033455 4.843 95.049057 34.109001 103.0541 3.181 105.044678 5.148 107.04908 31.256001 111.043892 4.102 121.028374 13.416 149.703705 4.387 149.712021 7.303 149.716965 9.479 149.726212 4.721 173.515091 6.547 173.524109 12.425 173.526489 10.302 173.528564 10.651 175.039154 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150009 PEPMASS=461.082 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=MCE-DRUG NAME=TECARFARIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3 INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150009 SCANS=20285 79.053917 14.233 91.053925 12.531 95.048866 18.246 107.049019 40.952 149.716537 12.552 173.515091 11.832 173.526489 18.618 173.528564 19.247999 175.039108 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150010 PEPMASS=461.082 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=MCE-DRUG NAME=TECARFARIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3 INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150010 SCANS=20286 79.053917 26.493999 91.053925 23.325001 95.048866 33.965 107.049019 76.230003 173.526489 34.657001 175.039169 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150011 PEPMASS=461.082 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=MCE-DRUG NAME=TECARFARIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3 INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150011 SCANS=20287 149.716537 65.209999 173.528564 100.0 175.0392 65.754997 END IONS BEGIN IONS TITLE=CCMSLIB00010150013 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150013 SCANS=20289 42.033894 0.062 44.013195 2.603 44.049545 0.071 46.577934 0.154 50.015171 0.121 51.023003 0.278 53.002316 0.075 53.038654 0.52 55.017921 0.414 57.013584 0.447 61.017277 0.112 61.019783 0.236 63.022957 0.297 64.03083 0.074 65.03862 0.119 66.04644 0.276 68.005676 0.266 68.049484 0.102 68.997162 0.102 70.028801 0.099 73.008415 0.082 74.015091 0.371 75.022949 1.407 76.030731 0.291 77.038582 0.485 78.046402 0.81 79.054268 0.443 81.013489 0.087 81.033546 0.887 83.026291 0.075 83.029198 15.372 83.032127 0.134 86.015045 0.085 87.022881 0.234 89.038635 5.55 90.033897 0.21 90.046463 7.644 90.049713 0.065 91.017899 1.571 91.054237 0.654 93.013565 1.051 93.033554 0.057 94.021347 1.129 95.029228 0.511 95.049156 1.038 96.036964 0.149 98.015076 0.629 99.022903 0.396 100.030739 0.153 102.046364 0.831 103.054253 0.213 104.062073 0.128 105.013535 0.059 105.03363 0.073 105.044807 0.15 105.069885 0.439 106.041389 0.106 106.065399 0.059 107.012909 0.069 107.029137 0.116 107.049202 7.865 108.044479 0.106 109.028488 0.445 109.044846 0.219 110.015114 0.122 110.040131 0.527 111.023026 0.165 111.044197 0.093 113.039734 1.308 115.054237 3.394 116.062073 0.292 117.057289 0.114 117.069984 0.103 118.021225 0.053 119.049065 0.052 119.085556 0.159 120.036972 0.297 121.008492 7.048 121.019707 0.071 122.015259 0.28 122.040115 0.177 123.022903 0.385 123.035362 0.764 123.047974 0.165 124.030769 0.112 124.055763 0.092 125.038582 0.736 126.046379 1.587 127.054245 0.304 128.0495 0.078 128.062073 0.337 129.013489 0.067 129.03476 0.34 129.06987 0.217 130.065216 0.126 130.077789 0.148 131.029129 0.086 131.049149 0.076 131.072983 0.056 131.085571 0.197 132.080826 0.974 133.044876 1.231 134.052704 0.072 137.034607 0.069 137.038589 0.083 138.03508 0.453 138.046494 0.069 139.019058 0.394 139.030273 0.177 139.054291 0.188 140.049698 0.058 140.06221 0.075 141.069901 4.756 142.021301 0.053 142.065155 0.068 142.077744 4.937 143.049149 0.124 143.072983 0.145 143.085632 0.072 144.036987 0.663 144.080841 0.14 145.044891 0.267 145.064865 1.009 145.101257 0.121 146.015106 0.183 146.052704 1.9 147.023102 0.058 147.060516 0.809 148.030731 0.064 148.055771 0.216 149.038651 0.514 149.704712 0.096 149.709808 0.15 149.712433 0.141 149.713943 0.153 149.716476 0.238 149.719803 0.124 149.721863 0.164 149.728226 0.105 150.03508 0.36 150.046432 2.693 150.071487 0.122 151.042877 0.464 151.054276 1.23 152.049561 0.327 152.054779 0.1 152.062057 19.358999 152.064819 0.1 152.069366 0.159 153.044708 0.079 153.057419 0.706 153.069885 16.568001 153.077286 0.109 154.006119 0.057 154.065094 0.295 154.077759 0.076 155.029205 0.095 155.049316 0.076 155.060425 0.514 156.080734 0.395 157.044861 1.025 157.088654 0.358 157.101196 1.057 158.040161 0.068 158.052795 0.173 158.096497 0.129 159.060562 0.387 159.104324 0.088 161.03862 0.236 161.063675 0.115 161.076187 0.232 162.046432 0.138 163.054703 0.518 166.065292 0.305 167.049286 0.074 167.073151 1.197 168.037125 0.254 168.080994 1.474 169.044952 0.318 169.064957 3.191 170.052734 10.237 170.057037 0.062 170.059769 0.268 171.04776 0.08 171.060577 4.01 172.055862 1.448 172.068436 0.996 172.112244 0.225 173.039871 0.365 173.051117 0.299 173.063812 0.95 173.076263 13.946 173.085114 0.097 173.514725 0.103 173.520737 0.187 173.522659 0.182 173.525024 0.197 173.528778 0.162 173.531891 0.099 174.127884 6.867 174.132446 0.055 175.055649 0.171 176.050781 0.13 177.057526 0.283 178.065292 0.274 179.029129 0.065 179.049271 0.294 179.060547 0.623 180.037186 0.089 180.044495 0.16 180.05722 0.198 181.044983 0.314 181.065018 1.248 182.040192 0.092 182.052811 0.135 183.048401 0.08 183.060684 0.771 184.055817 0.06 184.06839 0.091 186.047775 0.966 186.071594 0.182 187.055511 0.637 187.079437 0.22 188.087158 0.475 189.071152 0.06 196.055908 0.108 196.075775 0.54 197.051102 0.168 197.063583 0.133 198.047714 0.14 198.071487 0.971 199.055511 8.064 199.079102 0.07 200.050751 0.479 200.063431 1.68 201.058685 2.116 201.071198 2.622 207.044281 0.141 214.066589 0.209 215.074356 0.337 216.082138 0.221 224.070602 0.053 226.066635 0.428 227.050598 0.966 232.053497 0.233 244.018448 0.324 244.04483 0.094 244.050079 0.081 244.053757 0.088 244.058029 0.282 244.06221 0.633 244.065292 0.607 244.077103 100.0 244.088776 0.273 244.091858 0.661 244.096008 0.157 244.100388 0.133 244.104401 0.056 244.123154 0.23 244.136658 0.336 245.080444 0.114 419.213593 7.252 END IONS BEGIN IONS TITLE=CCMSLIB00010150014 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150014 SCANS=20290 44.013054 0.51 46.577934 0.283 61.017277 0.207 61.020996 0.179 90.046379 0.388 91.053978 0.206 107.049164 0.497 121.008354 0.249 133.044693 0.203 141.069672 0.3 142.077408 0.291 147.060455 0.204 152.062057 1.149 153.069717 2.342 157.101105 0.617 167.073273 0.222 168.081024 0.53 169.06488 0.317 170.053238 0.252 171.060593 1.117 173.076309 7.642 173.514725 0.188 173.519806 0.343 173.528778 0.297 173.531891 0.182 174.127914 5.257 181.065201 0.536 183.060791 0.311 186.047791 0.442 188.087067 0.275 196.075623 0.251 198.071289 0.234 199.05574 1.837 200.063599 0.497 201.071274 1.869 227.05072 0.755 244.018448 0.595 244.077271 100.0 244.123154 0.423 244.136658 0.618 419.213593 13.325 END IONS BEGIN IONS TITLE=CCMSLIB00010150015 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150015 SCANS=20291 44.013054 0.676 61.017277 0.274 90.046379 0.514 91.053978 0.273 107.049164 0.659 121.008354 0.33 133.044693 0.268 141.069672 0.398 142.077408 0.386 147.060455 0.271 152.062057 1.523 153.069717 3.105 157.101074 0.818 167.073273 0.294 168.081024 0.703 169.06488 0.42 170.053238 0.334 171.060593 1.481 173.076309 10.13 173.519073 0.396 173.529617 0.343 174.127808 2.403 181.065201 0.71 183.060791 0.413 186.047791 0.586 188.087067 0.365 196.075623 0.333 198.071289 0.31 199.05574 2.435 200.063599 0.659 201.071274 2.477 227.05072 1.001 244.018509 0.685 244.077347 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150016 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150016 SCANS=20292 61.020996 0.179 157.101151 0.447 173.514725 0.188 173.528046 0.297 173.531891 0.182 174.127899 5.257 244.018356 0.595 244.077209 100.0 244.123154 0.423 244.136658 0.618 419.213989 1.089 END IONS BEGIN IONS TITLE=CCMSLIB00010150017 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150017 SCANS=20293 46.577934 0.478 173.520447 0.579 174.127945 8.393 244.018539 0.605 244.077271 100.0 419.213562 22.500999 END IONS BEGIN IONS TITLE=CCMSLIB00010150018 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150018 SCANS=20294 44.013054 0.676 61.017277 0.274 90.046379 0.514 91.053978 0.273 107.049164 0.659 121.008354 0.33 133.044693 0.268 141.069672 0.398 142.077408 0.386 147.060455 0.271 152.062088 1.523 153.069809 3.105 157.101074 0.818 167.073273 0.294 168.080902 0.703 169.06488 0.42 170.053238 0.334 171.060577 1.481 173.07634 10.13 173.529617 0.343 174.127838 2.403 181.065201 0.71 183.060791 0.413 186.047791 0.586 188.087067 0.365 196.075623 0.333 198.071289 0.31 199.055817 2.435 200.063599 0.659 201.071243 2.477 227.05072 1.001 244.018509 0.685 244.077362 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150019 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150019 SCANS=20295 61.020996 0.179 157.101151 0.447 173.514725 0.188 173.531891 0.182 174.12793 5.257 244.018356 0.595 244.077209 100.0 244.123154 0.423 244.136658 0.618 419.213837 1.089 END IONS BEGIN IONS TITLE=CCMSLIB00010150020 PEPMASS=419.213 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=MCE-DRUG NAME=Aticaprant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1 INCHIAUX=ZHPMYDSXGRRERG-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150020 SCANS=20296 46.577934 0.478 173.519363 0.456 174.128006 8.393 244.018539 0.605 244.077286 100.0 419.21347 22.500999 END IONS BEGIN IONS TITLE=CCMSLIB00010150021 PEPMASS=435.037 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=MCE-DRUG NAME=Resmetirom [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150021 SCANS=20297 41.038673 0.49 44.013172 2.578 46.96838 0.666 48.98399 0.551 51.023003 0.361 57.013496 0.393 57.934784 0.737 58.932648 1.632 61.007217 0.68 61.010609 3.006 62.018482 0.544 63.022961 0.432 64.018143 0.922 65.038483 1.093 67.054138 6.096 69.070236 0.617 71.085373 1.812 72.98391 4.5 74.015068 0.345 75.022934 1.398 75.935333 2.559 77.038528 0.747 78.046356 0.996 79.021118 1.478 79.05423 0.383 81.033455 1.426 82.944939 1.964 83.029144 12.392 85.007225 2.61 86.002495 0.819 86.015129 0.328 87.0103 8.451 88.01815 0.622 89.038551 5.43 90.033745 0.429 90.046394 7.365 90.904709 0.313 91.017845 1.521 91.054207 0.542 93.013481 1.251 93.945862 0.34 94.0214 0.502 94.065063 0.976 94.968193 0.361 95.029129 0.546 95.049042 2.679 95.060181 0.974 95.976089 6.696 96.983925 1.92 97.064629 0.948 97.979164 10.426 98.015045 0.465 99.022835 0.329 102.04631 0.299 103.912498 0.529 104.049416 0.503 105.928154 1.327 106.944954 5.621 107.049141 6.962 107.976112 3.66 109.028549 0.331 110.040047 0.319 111.010368 1.829 112.018135 13.816 113.039696 0.883 115.054237 1.387 117.937103 0.929 119.976105 7.299 120.971359 0.484 120.983986 0.498 121.008438 6.371 121.979149 13.772 122.015091 1.095 123.022865 0.486 123.035316 0.647 123.05513 1.4 123.93869 1.719 124.051994 0.86 125.038651 0.427 126.046402 0.676 127.054276 0.319 130.944962 7.252 131.940186 0.901 133.04483 1.152 137.95433 1.185 138.926025 0.381 139.054108 0.433 140.070755 0.601 141.069885 1.213 141.937134 0.378 144.036835 0.636 145.064728 0.889 145.979172 0.907 146.052689 1.431 146.986969 3.014 147.060471 0.664 147.994812 1.074 149.038422 0.416 149.714874 1.863 149.717438 1.468 150.035034 0.332 150.046387 1.852 151.054214 1.345 152.062073 8.421 153.057297 0.539 153.069824 6.496 153.949203 1.907 153.959259 0.446 153.982285 0.492 154.06517 0.545 154.944962 9.864 154.957245 1.425 155.060318 0.438 155.94014 0.477 157.044708 0.677 157.955826 1.367 159.06041 0.454 162.982803 0.432 163.054443 0.348 167.073029 1.089 168.08075 1.117 169.064941 2.202 170.052841 4.447 171.060577 3.731 171.960068 1.164 172.055862 1.49 172.06839 1.061 173.051147 0.302 173.063736 0.776 173.076263 12.547 173.521988 1.157 173.524612 1.141 173.526779 1.07 173.529099 0.718 175.11293 0.679 179.060455 0.401 179.98526 0.867 180.05687 0.287 180.993423 1.468 181.064926 1.309 181.076111 0.537 181.946518 0.6 181.955933 100.0 181.965424 0.826 182.001999 0.664 183.060623 0.844 185.972275 1.174 186.047653 1.133 191.00325 0.996 191.06044 0.405 195.980606 0.621 196.075668 0.329 196.967102 1.965 198.07132 0.621 199.055496 3.54 200.050842 0.331 200.063431 1.681 201.058594 2.066 201.071014 2.206 203.982925 0.976 214.97728 0.753 226.066422 0.473 227.050552 0.865 229.981262 1.089 243.032059 0.404 243.045197 0.524 244.02742 0.295 244.06517 0.886 244.076981 87.851997 245.047699 1.653 247.991577 1.323 262.050842 0.895 270.033356 0.744 272.058472 1.088 300.053833 1.698 301.061768 0.929 308.034363 0.64 327.168762 0.821 336.030121 3.909 340.024719 1.556 357.080688 3.198 364.036835 0.87 375.092072 1.251 435.037323 15.826 435.208679 1.652 END IONS BEGIN IONS TITLE=CCMSLIB00010150022 PEPMASS=435.037 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=MCE-DRUG NAME=Resmetirom [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150022 SCANS=20298 61.010593 5.961 65.038445 2.168 67.054108 12.088 69.070236 1.223 71.085373 3.593 79.021118 2.932 81.033447 2.827 94.065048 1.936 95.048981 5.314 95.060089 1.931 97.064629 1.88 123.05513 2.776 123.938683 3.409 124.051994 1.705 137.95433 2.35 140.070755 1.192 147.994812 2.129 153.06926 1.481 153.949188 3.783 154.957245 2.827 157.955826 2.711 171.960068 2.309 173.076233 4.32 173.522049 2.294 173.526917 2.121 173.529099 1.424 175.11293 1.347 179.98526 1.72 180.99353 2.595 181.955978 100.0 182.002869 1.152 185.972275 2.328 191.00325 1.975 195.980606 1.232 196.967102 3.897 203.982925 1.935 214.97728 1.494 229.981262 2.159 244.077118 61.582001 245.047409 1.491 247.991577 2.623 262.050842 1.775 270.033356 1.475 272.058472 2.157 300.053833 3.367 301.061768 1.842 308.034363 1.27 327.168762 1.629 336.029999 7.751 340.024719 3.085 357.080688 6.341 364.036835 1.726 375.092072 2.481 435.037323 31.382999 435.208679 3.276 END IONS BEGIN IONS TITLE=CCMSLIB00010150023 PEPMASS=435.037 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=MCE-DRUG NAME=Resmetirom [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150023 SCANS=20299 61.010578 5.961 65.038445 2.168 67.0541 12.088 71.085396 3.593 79.021072 2.932 81.033447 2.827 94.065048 1.936 95.048958 3.163 95.060089 1.931 97.064514 1.622 123.055229 2.776 123.938683 3.409 124.052177 1.429 137.954437 2.35 147.994812 2.129 153.06926 1.481 153.949417 1.897 154.957092 2.827 157.955826 2.711 173.076233 4.32 173.526917 2.121 179.985245 1.72 180.993668 2.595 181.956055 100.0 185.972336 2.181 195.980606 1.232 196.967178 3.897 203.982925 1.935 244.077316 47.821999 340.024658 1.913 END IONS BEGIN IONS TITLE=CCMSLIB00010150024 PEPMASS=435.037 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=MCE-DRUG NAME=Resmetirom [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150024 SCANS=20300 173.522049 6.076 175.11293 3.568 244.077209 100.0 327.168762 4.315 357.080688 16.796 375.092072 6.573 435.037384 83.123001 435.208679 8.678 END IONS BEGIN IONS TITLE=CCMSLIB00010150025 PEPMASS=435.037 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=MCE-DRUG NAME=Resmetirom [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150025 SCANS=20301 61.010616 5.869 67.054115 12.977 69.070236 1.695 71.085342 3.699 79.021172 3.953 95.048988 7.365 97.064728 2.605 123.054947 2.055 124.051842 2.363 137.954147 1.982 140.070755 1.652 153.949066 5.243 154.957474 2.484 171.960068 3.2 173.529099 1.973 179.985291 2.337 180.993301 2.234 181.955872 100.0 182.002869 1.597 185.972229 3.226 191.00325 2.737 196.966965 2.68 214.97728 2.071 229.981262 2.993 244.07692 85.351997 245.047409 2.066 247.991577 3.635 262.050842 2.46 270.033356 2.044 272.058472 2.989 300.053833 4.667 301.061768 2.553 308.034363 1.76 336.029999 10.743 340.02478 4.276 364.036835 2.392 435.036896 5.182 END IONS BEGIN IONS TITLE=CCMSLIB00010150026 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150026 SCANS=20302 42.033913 0.568 50.015141 1.071 50.345486 0.806 50.348457 1.087 51.022964 32.278999 53.038612 4.591 55.017883 0.335 63.022919 4.644 65.038574 1.378 74.015114 0.42 75.022903 0.661 76.030724 0.676 77.038551 14.913 80.049423 4.116 86.015106 0.428 87.022919 2.388 89.038559 3.941 91.054199 0.552 95.049126 56.799 95.051903 0.948 98.015106 0.69 99.022964 0.432 102.046387 3.644 103.051285 0.693 103.054176 100.0 103.057571 1.296 103.060966 1.213 103.066559 0.831 105.03344 2.039 105.044716 8.288 107.060364 2.681 111.022934 0.404 113.038551 4.075 114.033844 0.523 115.054184 5.364 116.049438 0.416 118.065147 0.56 125.070923 0.965 126.046478 0.308 128.062027 2.993 129.069809 0.75 131.049103 87.690002 131.051544 0.546 131.054886 0.412 131.058395 1.012 137.038605 0.787 138.046432 0.655 139.05423 20.48 140.049469 9.684 140.062012 0.51 141.06987 8.395 142.065231 0.327 143.072845 0.304 145.064774 0.328 146.015228 0.414 149.70575 0.464 149.707993 0.412 149.711411 0.447 149.714066 1.076 149.716751 1.231 149.720047 0.331 149.722305 0.565 149.724426 0.554 150.046417 0.362 151.054153 0.467 152.062027 2.647 153.057266 3.914 154.065018 0.276 156.08078 0.756 157.064804 0.405 164.049515 0.381 165.034531 0.606 165.057373 0.37 166.065216 19.507 167.073044 8.908 168.06813 0.305 168.080841 5.907 169.064865 5.554 170.015137 0.361 170.06012 0.356 171.025284 2.717 173.519501 1.01 173.521912 1.02 173.52478 1.303 173.526703 0.384 173.531189 0.795 175.039154 0.614 179.060486 1.361 183.025482 1.295 183.091858 1.686 184.075775 1.762 185.040939 2.068 185.107437 0.975 186.091476 0.645 187.054321 0.383 193.052338 0.619 194.06015 10.096 194.071243 0.753 197.040939 57.870998 197.051559 0.396 198.046509 0.507 200.062271 0.537 203.073074 0.346 204.081177 0.352 205.076263 0.388 211.086792 3.264 212.070847 9.208 213.070068 0.275 222.046585 0.424 224.062393 0.457 225.057541 0.4 226.065552 0.303 226.077774 0.363 227.073135 0.347 228.080994 0.846 229.076065 0.436 229.090302 0.347 229.097366 49.662998 230.08139 47.549999 230.09552 0.479 231.093277 0.307 235.054276 0.325 238.065262 0.591 239.073349 0.437 239.085632 0.524 240.081009 0.77 241.097412 2.914 253.096954 1.831 255.076813 5.386 255.11293 6.483 285.13916 1.93 294.116852 0.583 295.123779 1.618 313.134064 2.898 323.118256 3.581 341.128601 1.305 343.124329 1.614 367.108429 1.312 369.123169 0.691 371.121521 0.648 415.108246 0.657 431.123932 3.989 435.115662 5.244 453.125824 50.348 END IONS BEGIN IONS TITLE=CCMSLIB00010150027 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150027 SCANS=20303 50.345486 0.919 50.348457 1.24 77.038612 0.896 95.049026 1.475 103.054108 93.5 103.060966 1.383 103.066559 0.948 105.033379 1.24 107.060516 1.07 131.049057 100.0 131.058395 1.155 139.054092 1.224 140.049698 0.693 141.06987 3.885 152.06189 1.098 153.057404 0.906 165.034531 0.691 166.065231 13.508 167.072952 3.167 168.080795 6.736 169.064835 2.574 171.025284 3.099 173.519501 1.151 173.524277 1.486 173.531189 0.907 175.039154 0.7 179.060501 0.916 183.025482 1.477 183.091919 1.427 184.075638 1.182 185.040939 2.358 194.060196 11.513 197.040939 54.587002 211.086655 1.451 212.070847 10.501 229.097488 17.85 230.081619 19.398001 241.097412 3.323 253.096954 2.088 255.076813 6.142 255.11293 7.393 285.13916 2.201 294.116852 0.665 295.123779 1.845 313.134064 3.305 323.118256 4.084 341.128601 1.489 343.124329 1.84 367.108429 1.496 369.123169 0.789 371.121521 0.738 415.108246 0.75 431.123932 4.549 435.115662 5.98 453.125824 57.416 END IONS BEGIN IONS TITLE=CCMSLIB00010150028 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150028 SCANS=20304 77.038612 0.896 95.049026 1.475 103.054108 93.5 103.060966 1.383 103.066559 0.948 105.033379 1.24 107.060516 1.07 131.049057 100.0 131.058395 1.155 139.054092 1.224 140.049698 0.693 141.069809 3.885 152.06189 1.098 153.057404 0.906 165.034531 0.691 166.065216 13.508 167.072937 3.167 168.080811 6.736 169.064835 2.574 171.025345 3.099 173.531372 0.714 179.060501 0.916 183.025436 1.477 183.091919 1.427 184.075638 1.182 185.040878 2.358 194.060181 11.513 197.040894 28.138 211.086548 1.363 212.070709 8.315 229.097412 16.110001 230.081604 6.555 241.097534 3.323 253.096542 2.088 255.076706 3.571 255.112823 3.71 285.139038 1.462 294.116852 0.665 295.123627 1.845 313.133667 0.815 323.117859 1.69 341.128479 1.187 435.115204 1.011 END IONS BEGIN IONS TITLE=CCMSLIB00010150029 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150029 SCANS=20305 50.345486 1.6 50.348457 2.159 173.51886 1.842 173.524277 2.588 197.040588 1.863 431.123444 2.911 453.125763 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150030 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150030 SCANS=20306 103.054115 35.403 131.049072 99.499001 141.070084 1.95 166.065277 5.448 167.073013 1.32 168.080765 7.409 171.025162 2.662 173.520081 2.109 173.531052 1.662 175.039154 1.283 183.025574 1.531 185.041016 3.264 194.060211 10.768 197.04097 100.0 211.086761 2.659 212.070969 19.237 229.097565 32.700001 230.081619 35.535999 241.097244 4.637 253.097412 3.55 255.076889 11.252 255.112976 13.544 285.139221 4.032 295.123993 2.676 313.134155 6.054 323.118439 7.481 341.128723 2.727 343.124329 3.372 367.108429 2.741 369.123169 1.445 371.121521 1.353 415.108246 1.373 431.124115 8.333 435.115753 10.955 453.126495 11.018 END IONS BEGIN IONS TITLE=CCMSLIB00010150031 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150031 SCANS=20307 77.038582 1.116 95.048996 1.525 103.05407 95.308998 103.061073 1.509 103.066559 1.282 105.03318 1.365 131.049042 100.0 131.058395 1.163 139.054062 1.485 141.069855 4.13 152.061798 1.485 153.057663 0.889 166.065201 13.492 167.072861 3.404 168.080948 6.298 169.064651 2.316 171.025482 3.617 173.531372 0.965 179.06073 0.909 183.025528 1.274 183.09227 1.4 184.075668 1.027 185.041229 2.772 194.060242 12.95 197.040955 27.473 211.087006 1.83 212.070755 8.636 229.097549 16.084999 230.081772 7.59 241.097763 3.748 253.096298 1.895 255.076981 4.317 255.112808 3.102 285.139221 1.978 294.116852 0.899 295.124146 2.326 323.117767 1.316 341.128418 1.17 435.116394 1.012 END IONS BEGIN IONS TITLE=CCMSLIB00010150032 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150032 SCANS=20308 50.345482 1.599 50.348454 2.068 173.51886 1.902 197.040604 1.545 431.122498 2.247 453.125671 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150033 PEPMASS=453.126 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=MCE-DRUG NAME=Lumacaftor [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1 INCHI=InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) INCHIAUX=UFSKUSARDNFIRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150033 SCANS=20309 103.054146 36.514999 131.049072 99.475998 166.06514 4.946 168.080688 7.652 171.025345 3.03 173.531052 2.088 185.040619 3.74 194.060043 13.528 197.040817 100.0 211.086441 3.051 212.070709 16.563 229.097214 34.643002 230.081314 34.715 241.097031 4.705 253.096741 3.702 255.076553 11.038 255.112625 13.336 285.138641 3.849 295.123291 3.035 313.133698 7.439 323.117676 9.399 341.127594 3.426 343.123627 4.236 367.107452 3.298 369.122437 1.815 371.121521 1.699 431.123016 8.197 435.114014 10.46 453.125244 11.248 END IONS BEGIN IONS TITLE=CCMSLIB00010150042 PEPMASS=196.097 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=MCE-DRUG NAME=METYROSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=NHTGHBARYWONDQ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150042 SCANS=20318 41.038639 2.068 42.033844 0.809 43.017815 0.356 44.049519 0.099 50.015125 0.542 51.022949 23.562 51.939804 0.315 53.038582 2.529 55.01783 2.761 56.049438 7.473 57.033432 0.584 57.057293 0.226 63.022896 0.212 65.038544 2.647 66.041893 0.062 66.046379 0.489 67.054184 4.852 67.934677 0.328 72.936943 0.156 77.038528 31.676001 77.040665 0.426 78.046379 0.156 79.054146 17.301001 79.056274 0.27 79.059357 0.134 80.049416 0.168 80.062012 0.111 81.033463 0.171 81.069801 0.283 85.94532 0.123 89.038506 0.599 90.046356 0.366 91.054146 0.885 92.049416 0.195 93.069923 0.098 94.04129 1.87 95.041618 0.242 95.045036 0.12 95.049057 77.003998 95.052048 0.988 95.055443 0.987 95.059692 0.755 95.063095 0.569 96.052322 0.596 102.046326 0.104 103.054161 10.74 103.057358 0.107 104.062035 0.171 105.044685 5.969 105.046753 0.074 105.062012 0.047 105.065575 0.216 105.069809 54.200001 105.073051 0.577 105.076218 0.414 105.082588 0.298 105.086029 0.217 106.065094 0.485 107.04908 16.351 107.052818 0.179 107.056419 0.169 107.07283 0.101 108.056953 0.544 108.080788 0.146 109.052185 0.059 109.064758 0.232 110.06002 0.163 112.04744 0.067 113.940399 0.105 113.963425 0.159 115.054169 3.989 116.062019 0.106 117.057259 0.343 118.041275 0.433 118.065094 0.485 119.049095 0.15 120.044342 1.792 120.056885 0.113 121.028313 0.163 121.064835 0.32 122.031685 0.236 122.059937 0.107 123.022881 0.285 123.034103 0.09 123.037903 0.219 123.043976 72.087997 123.046196 0.975 123.049278 0.718 123.052223 1.148 123.05542 0.073 123.060074 0.526 123.064911 0.54 123.070953 0.176 123.077171 0.148 126.972038 0.125 131.049118 1.131 131.950928 0.077 132.0569 0.366 132.080765 0.248 133.05275 0.153 133.058884 0.129 133.064758 23.924999 133.066956 0.208 133.070679 0.213 134.059998 2.257 134.072525 0.109 135.067871 5.51 135.080399 2.824 136.075409 0.173 143.060318 0.099 149.083893 0.069 149.714066 0.138 149.7164 0.231 150.062927 0.471 150.068665 0.229 150.074097 0.082 150.079865 0.222 150.082077 0.139 150.084167 0.53 150.091309 100.0 150.098465 0.715 150.104813 0.163 150.110687 0.068 150.113892 0.391 150.119629 0.476 151.075409 0.403 161.059631 0.441 167.070129 0.26 168.073914 1.029 172.977921 0.182 173.522766 0.098 178.086441 0.461 179.033508 0.194 179.070511 26.516001 179.1073 0.188 196.097092 14.805 END IONS BEGIN IONS TITLE=CCMSLIB00010150043 PEPMASS=196.097 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=MCE-DRUG NAME=METYROSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=NHTGHBARYWONDQ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150043 SCANS=20319 41.038475 0.3 42.033707 0.545 43.017708 0.549 51.022884 0.567 51.939804 0.485 53.038429 1.5 55.017662 2.028 56.049305 4.84 57.033371 0.9 65.038391 0.487 67.053986 1.679 67.934601 0.506 72.936943 0.241 77.038361 3.758 79.05397 8.81 79.059357 0.207 81.069725 0.204 85.945297 0.189 91.054047 1.178 94.041428 0.263 95.041115 0.373 95.048912 88.747002 95.055649 1.52 95.059692 1.164 95.063095 0.877 96.052322 0.918 103.054062 4.563 105.044579 4.111 105.069725 38.312 105.077026 0.638 105.082588 0.46 105.086029 0.335 107.049004 18.577999 107.056419 0.26 109.064682 0.345 113.963425 0.245 115.054077 2.479 117.057274 0.302 120.043945 0.227 121.028175 0.233 122.031578 0.364 123.022881 0.44 123.043892 100.0 123.0522 1.769 123.060074 0.811 123.064911 0.832 123.070953 0.271 123.077171 0.228 126.972038 0.193 131.049088 0.706 132.056763 0.233 132.080811 0.238 133.053101 0.236 133.064774 14.424 134.060257 0.354 135.067902 3.367 135.080383 4.352 136.07518 0.266 150.062881 0.725 150.068298 0.353 150.091293 92.033997 150.113892 0.602 150.119629 0.733 151.075455 0.571 161.059631 0.68 167.070129 0.401 168.073914 1.586 172.977921 0.281 178.086456 0.71 179.033508 0.299 179.070511 40.859001 179.1073 0.29 196.097092 22.813 END IONS BEGIN IONS TITLE=CCMSLIB00010150044 PEPMASS=196.097 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=MCE-DRUG NAME=METYROSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=NHTGHBARYWONDQ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150044 SCANS=20320 41.038475 0.338 42.033707 0.614 43.017708 0.618 51.022884 0.639 51.939804 0.547 53.038429 1.69 55.017662 2.285 56.049305 5.453 57.033356 0.358 65.038391 0.549 67.053986 1.892 67.934601 0.57 72.936943 0.272 77.038361 4.234 79.05397 9.927 79.059357 0.233 81.069725 0.23 85.945297 0.213 91.054047 1.327 94.041428 0.297 95.041115 0.42 95.048912 100.0 95.055649 1.713 95.059692 1.312 95.063095 0.989 96.052299 1.034 103.054062 5.141 105.044579 4.633 105.069725 43.169998 105.077026 0.719 105.082588 0.518 105.086029 0.377 107.048988 20.934 107.056419 0.293 109.064682 0.388 115.054077 2.794 117.057274 0.34 120.043945 0.256 121.028175 0.263 122.031578 0.41 123.043945 24.416 123.051903 0.43 131.049088 0.796 132.056763 0.263 132.080811 0.268 133.053101 0.266 133.064789 16.253 134.060257 0.399 135.067902 3.794 150.091446 6.82 END IONS BEGIN IONS TITLE=CCMSLIB00010150045 PEPMASS=196.097 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=MCE-DRUG NAME=METYROSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=NHTGHBARYWONDQ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150045 SCANS=20321 57.033371 0.888 95.049011 0.727 96.052238 0.442 107.049072 3.409 113.96357 0.22 123.022842 0.439 123.043892 91.028 123.052094 1.552 123.060112 0.808 123.064857 0.736 123.070953 0.322 126.972038 0.228 133.064636 1.042 135.080399 4.561 150.062866 0.785 150.068253 0.347 150.091293 100.0 150.113953 0.714 150.119553 0.792 151.075241 0.435 161.059647 0.754 167.07016 0.475 168.073883 1.88 172.977921 0.333 178.086594 0.767 179.033508 0.354 179.070511 48.422001 179.1073 0.344 196.097092 27.035999 END IONS BEGIN IONS TITLE=CCMSLIB00010150046 PEPMASS=196.097 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=MCE-DRUG NAME=METYROSINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=NHTGHBARYWONDQ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150046 SCANS=20322 57.033375 0.9 95.048958 1.47 96.052406 0.607 105.06974 0.538 107.049011 5.806 113.96331 0.245 123.022911 0.44 123.043884 100.0 123.052338 1.769 123.060043 0.811 123.064957 0.832 123.077171 0.228 133.064789 2.521 135.080368 4.352 136.07518 0.266 150.062897 0.725 150.068329 0.353 150.091278 92.033997 150.113831 0.563 150.119705 0.733 151.075592 0.571 161.059616 0.68 167.070099 0.306 168.073944 1.366 178.086334 0.71 179.070526 21.344 196.097107 7.285 END IONS BEGIN IONS TITLE=CCMSLIB00010150047 PEPMASS=199.192 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=MCE-DRUG NAME=GUANETHIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCN1CCCCCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) INCHIAUX=ACGDKVXYNVEAGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150047 SCANS=20323 41.026077 0.07 41.038601 0.688 42.033852 0.307 43.02906 1.341 43.054222 0.213 44.04945 20.238001 44.051697 0.52 44.053936 0.233 49.799114 0.111 53.013428 0.083 53.038578 0.581 55.054184 31.148001 55.057159 0.756 55.060333 0.318 56.049454 4.58 56.054317 0.071 57.069839 0.126 58.065063 11.479 58.068367 0.278 58.071724 0.138 67.054146 0.508 69.044601 0.48 69.069778 2.49 70.065041 0.472 72.075447 0.102 72.08065 22.754999 72.083092 0.095 72.085373 0.387 72.08773 0.35 72.089951 0.253 74.096336 0.093 75.935249 0.151 78.99691 0.08 79.054092 0.088 81.069778 0.356 82.065109 0.115 83.07283 0.106 83.085388 0.355 84.080719 0.531 86.071037 60.957001 86.076897 1.379 86.080414 1.09 86.083176 0.587 86.086739 0.234 86.090218 0.133 86.096634 0.1 93.069923 0.08 93.945816 0.117 95.085434 0.366 96.08078 0.105 97.007515 0.327 97.101044 0.259 98.096352 1.277 106.99173 0.206 112.112022 0.231 114.127609 0.263 116.961853 0.182 125.00222 0.146 126.127686 0.299 134.972076 0.079 138.127563 0.104 140.117538 0.49 140.133286 0.105 140.136887 0.327 140.14328 100.0 140.148392 0.437 140.151566 0.123 140.153763 1.81 140.162872 0.896 140.168716 0.831 140.176102 0.349 140.183502 0.176 140.190338 0.107 149.714767 0.118 149.71759 0.069 155.153534 0.076 157.169968 0.31 158.002945 0.175 173.52359 0.056 182.165405 0.593 199.147934 0.3 199.158112 0.135 199.191956 42.841 199.235168 0.287 199.248413 0.127 END IONS BEGIN IONS TITLE=CCMSLIB00010150048 PEPMASS=199.192 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=MCE-DRUG NAME=GUANETHIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCN1CCCCCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) INCHIAUX=ACGDKVXYNVEAGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150048 SCANS=20324 41.038563 0.688 42.033829 0.307 43.02906 1.341 43.054192 0.213 44.049431 20.238001 44.051697 0.52 44.053936 0.233 49.799114 0.111 53.013371 0.075 53.038517 0.566 55.054142 31.148001 55.057217 0.756 55.060333 0.318 56.0494 4.58 56.054317 0.071 57.069809 0.126 58.065025 11.479 58.068367 0.278 58.071724 0.138 67.054108 0.508 69.044601 0.48 69.069733 2.49 70.06501 0.472 72.075447 0.102 72.080605 22.754999 72.085373 0.387 72.08773 0.35 72.089951 0.253 74.096336 0.093 75.935249 0.151 78.99691 0.08 79.054092 0.088 81.069748 0.356 82.065102 0.093 83.07283 0.106 83.085358 0.355 84.080696 0.531 86.071037 60.957001 86.076897 1.379 86.080414 1.09 86.083176 0.587 86.086739 0.234 86.090218 0.133 86.096634 0.1 93.069923 0.08 93.945816 0.117 95.085403 0.366 96.08075 0.105 97.007492 0.327 97.10099 0.259 98.096321 1.277 106.99173 0.206 112.112015 0.231 114.127563 0.263 116.961853 0.182 125.00222 0.146 126.127686 0.299 134.972076 0.079 138.127563 0.104 140.117538 0.49 140.143234 100.0 140.153687 1.81 140.162872 0.896 140.168716 0.831 140.176102 0.349 140.183502 0.176 140.190338 0.107 155.153534 0.076 157.169968 0.31 158.002945 0.175 182.165451 0.593 199.147934 0.3 199.158112 0.135 199.191956 42.841 199.235168 0.287 199.248413 0.127 END IONS BEGIN IONS TITLE=CCMSLIB00010150049 PEPMASS=199.192 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=MCE-DRUG NAME=GUANETHIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCN1CCCCCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) INCHIAUX=ACGDKVXYNVEAGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150049 SCANS=20325 41.038563 2.153 42.033829 0.959 43.029049 4.194 43.054192 0.665 44.049442 63.299 44.051712 1.625 44.05283 1.258 44.053936 0.729 53.013371 0.235 53.038517 1.77 55.054142 97.422997 55.057217 2.365 55.058834 1.641 55.060333 0.994 55.062199 0.479 56.049397 14.326 56.054317 0.221 57.069809 0.395 58.065041 35.902 58.068367 0.868 58.070114 0.569 58.071724 0.431 67.054108 1.588 69.044601 1.501 69.069733 7.787 70.06501 1.475 72.075447 0.32 72.08062 71.172997 72.08535 1.211 72.08773 1.093 72.089951 0.792 75.935249 0.472 78.99691 0.249 79.054092 0.274 81.069748 1.114 82.065102 0.291 83.07283 0.33 83.085358 1.111 84.080673 1.661 86.071136 100.0 86.076775 1.48 86.080597 1.474 86.083244 1.04 86.086975 0.41 86.096634 0.313 93.069923 0.251 93.945816 0.365 95.085426 1.143 96.08075 0.328 97.007477 1.021 97.101082 0.81 98.096344 3.995 112.112015 0.721 114.127739 0.351 126.127678 0.935 140.117844 0.281 140.143463 50.388 140.168915 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010150050 PEPMASS=199.192 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=MCE-DRUG NAME=GUANETHIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCN1CCCCCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) INCHIAUX=ACGDKVXYNVEAGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150050 SCANS=20326 43.029194 0.133 44.049389 3.308 44.05164 0.142 44.052708 0.102 55.054108 1.49 56.049469 0.224 58.064945 1.636 69.069717 0.204 72.080544 4.552 72.085434 0.127 74.09626 0.093 81.069748 0.07 83.085342 0.091 84.080879 0.076 86.071037 60.957001 86.07692 1.379 86.080437 1.09 86.083191 0.587 86.086723 0.234 86.090225 0.133 95.085304 0.084 97.007538 0.093 97.100838 0.153 98.096184 0.2 106.991745 0.205 114.127571 0.25 116.962128 0.109 125.00235 0.145 126.127708 0.096 138.127563 0.104 140.117584 0.49 140.14325 100.0 140.153778 1.81 140.162933 0.896 140.168793 0.831 140.176086 0.349 140.183594 0.176 140.190338 0.107 155.153534 0.076 157.170044 0.247 182.165573 0.41 199.192123 6.408 END IONS BEGIN IONS TITLE=CCMSLIB00010150051 PEPMASS=199.192 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=MCE-DRUG NAME=GUANETHIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(N)=NCCN1CCCCCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) INCHIAUX=ACGDKVXYNVEAGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150051 SCANS=20327 44.04937 1.184 49.799114 0.146 55.054272 0.251 58.064903 0.289 72.080498 0.688 74.096436 0.097 86.070969 70.291 86.076912 1.431 86.080307 1.319 86.083122 0.651 86.086617 0.289 86.090218 0.17 106.991707 0.27 114.12748 0.345 116.961693 0.239 125.00209 0.192 134.972076 0.103 140.117401 0.46 140.143158 100.0 140.153534 1.468 140.162781 0.967 140.168564 0.821 140.176117 0.355 140.183411 0.213 157.169907 0.407 158.002945 0.229 182.165359 0.778 199.147934 0.394 199.158112 0.177 199.191925 56.243999 199.235168 0.376 199.248413 0.166 END IONS BEGIN IONS TITLE=CCMSLIB00010150052 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=MCE-DRUG NAME=Salbutamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(CO)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010150052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150052 SCANS=20328 41.038578 0.945 41.521656 0.113 42.033829 0.638 43.017849 0.598 50.015179 0.153 51.022942 4.829 53.03857 3.663 54.033836 0.274 55.017818 11.119 56.049515 0.118 57.069817 12.426 63.022881 0.895 65.038528 6.957 67.041595 0.289 67.054146 0.237 68.049393 0.603 77.038506 20.593 77.041016 0.179 78.033752 0.112 78.046326 2.235 79.04158 0.447 79.054123 14.505 79.056244 0.219 80.049362 4.77 81.033363 2.267 81.05722 0.541 89.038506 0.141 90.046326 0.294 91.041534 0.256 91.054138 24.759001 91.057098 0.262 92.0494 0.522 92.061958 1.184 93.057266 0.443 93.069778 9.998 94.028664 0.161 94.041267 0.127 94.06501 1.104 95.049049 22.429001 95.051834 0.225 96.044296 0.187 102.046326 0.558 103.054115 10.804 104.04937 2.12 105.033401 0.783 105.04464 3.429 105.057205 2.005 105.069801 0.49 106.041267 0.403 106.06501 2.172 107.049057 2.014 108.056923 0.217 109.064636 0.142 110.059952 0.219 117.05722 3.139 118.065002 4.241 119.048988 0.927 119.072906 0.358 120.044304 0.35 120.056885 1.226 120.078232 0.137 120.080673 9.164 121.064674 30.601999 121.068726 0.276 121.073341 0.27 128.049362 0.319 130.065033 17.615999 131.049042 2.657 131.072861 0.424 132.04422 0.136 133.052124 16.667999 134.060013 0.602 135.067795 1.537 136.075623 1.807 146.059921 0.898 147.067764 0.961 148.068802 0.668 148.075577 100.0 148.081573 0.709 148.08461 0.324 148.103241 0.691 149.713272 0.138 149.715515 0.496 149.717972 0.129 166.078003 0.265 166.086288 42.512001 166.094589 0.23 166.119049 0.328 173.522537 0.229 173.525253 0.199 204.138306 0.737 222.136353 0.191 222.148972 43.669998 222.199188 0.249 240.159454 9.666 END IONS BEGIN IONS TITLE=CCMSLIB00010150053 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=MCE-DRUG NAME=Salbutamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(CO)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010150053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150053 SCANS=20329 41.038475 0.916 42.033691 0.539 43.017754 0.495 53.038403 0.503 55.017666 3.472 57.069752 11.733 68.049339 0.466 77.038429 0.552 79.05394 6.561 80.049194 3.186 81.033188 1.791 91.053955 9.975 93.069595 8.14 94.064865 0.895 95.048866 3.182 103.053978 7.246 105.04454 0.504 105.057144 0.667 105.069771 0.555 106.06485 1.958 107.049026 0.45 117.057213 0.808 118.06485 3.087 119.04882 1.051 120.080551 9.466 121.064552 24.426001 121.073341 0.306 130.064957 15.014 131.048965 2.772 131.072754 0.432 133.052032 14.898 135.067688 0.441 136.075394 0.708 146.059738 0.757 147.067688 0.835 148.075592 100.0 148.103241 0.784 166.086288 48.213001 166.119049 0.372 204.138245 0.836 222.148972 49.526001 222.199188 0.282 240.159454 10.962 END IONS BEGIN IONS TITLE=CCMSLIB00010150054 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=MCE-DRUG NAME=Salbutamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(CO)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010150054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150054 SCANS=20330 41.038475 3.75 42.033691 2.208 43.017754 2.026 53.038403 2.06 55.017666 14.213 57.069695 48.034 68.049339 1.908 77.038429 2.258 79.05394 26.860001 80.049194 13.042 81.033188 7.333 91.053955 40.838001 93.069595 33.324001 94.064865 3.664 95.048866 13.026 103.053978 29.664 105.04454 2.062 105.057144 2.729 105.069771 2.273 106.06485 8.015 107.049026 1.842 117.057213 3.31 118.06485 12.639 119.04882 4.303 120.080551 38.756001 121.064552 100.0 121.073341 1.254 130.064957 61.466 131.048965 11.349 131.072754 1.769 133.052017 60.993999 135.067688 1.805 136.075394 2.897 146.059738 3.101 147.067688 3.42 148.075531 90.945 END IONS BEGIN IONS TITLE=CCMSLIB00010150055 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=MCE-DRUG NAME=Salbutamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(CO)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010150055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150055 SCANS=20331 57.069946 2.11 148.075607 100.0 148.102859 0.697 166.086288 78.074997 166.119034 0.603 204.138031 1.354 222.148956 80.202003 222.199188 0.457 240.159439 17.752001 END IONS BEGIN IONS TITLE=CCMSLIB00010150056 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=MCE-DRUG NAME=Salbutamol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCC(O)c1cc(CO)c(O)cc1 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=3 SPECTRUMID=CCMSLIB00010150056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150056 SCANS=20332 57.069889 3.095 130.065048 0.274 133.052628 0.286 148.075592 100.0 148.103455 0.784 166.086304 44.93 166.11908 0.342 204.138504 0.652 222.148987 23.921 240.159531 2.847 END IONS BEGIN IONS TITLE=CCMSLIB00010150057 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150057 SCANS=20333 41.026051 0.03 41.038654 0.155 41.521503 0.038 42.033901 2.61 42.691845 0.202 42.694195 0.315 43.017933 0.092 43.029156 0.463 43.041721 0.137 44.013157 0.108 44.049561 0.317 50.01516 0.051 51.022976 1.067 52.018238 1.646 53.013481 1.888 53.026051 0.209 53.038624 1.184 54.033875 2.562 55.017876 0.753 55.029125 0.379 55.032696 0.037 55.041683 0.173 55.054272 2.939 56.013103 0.037 56.049538 0.15 60.044388 0.032 65.038567 0.684 66.03389 0.024 66.046379 0.029 67.029106 0.04 67.041672 0.035 67.054207 1.608 68.049469 1.85 69.044724 3.685 69.046883 0.035 69.057243 0.037 70.028748 0.713 70.065269 0.072 72.044365 0.444 72.080765 0.049 73.028366 0.329 77.038551 0.709 78.033813 1.918 78.046356 0.086 79.029083 2.433 79.041649 0.025 79.054222 3.491 79.056305 0.056 80.013054 0.598 80.03688 0.494 80.049477 11.37 80.05162 0.191 80.053886 0.025 80.062019 0.034 81.044739 3.33 81.04689 0.051 81.057304 0.302 81.069847 0.091 82.02874 0.082 82.052551 0.049 83.012779 0.023 84.044418 0.596 91.054199 1.223 92.049431 0.371 93.033463 0.03 93.044777 0.059 93.057281 0.066 93.069862 3.145 93.072533 0.042 94.052551 0.066 94.065109 0.068 95.049118 0.804 95.060356 16.687 95.063087 0.256 95.067108 0.024 95.08551 0.225 96.044395 1.838 96.055611 7.803 96.058594 0.09 96.080803 0.063 97.035912 0.082 97.039642 20.087999 97.042625 0.213 97.045624 0.041 97.05217 0.115 98.023621 0.435 98.060165 0.083 98.096466 0.542 99.043983 0.029 100.03923 0.05 103.054176 0.496 104.049454 0.103 105.044754 0.207 105.057281 0.131 105.069862 0.189 106.039986 0.684 106.052513 0.08 106.065125 0.065 107.048965 0.101 107.060318 0.13 107.085571 0.412 108.044365 0.068 108.055695 0.168 110.060013 0.061 111.055359 0.107 118.065086 0.18 119.060303 0.212 119.072983 0.041 120.055664 0.617 120.080757 6.901 120.082855 0.084 120.085777 0.062 120.09079 0.045 121.064766 0.586 121.075958 0.206 122.044807 0.074 122.05056 0.245 122.054604 0.165 122.062355 0.076 122.065575 0.484 122.071251 100.0 122.073364 0.865 122.07637 0.717 122.079353 0.749 122.082756 0.094 122.085388 0.038 122.087914 0.32 122.092361 0.359 122.096542 0.273 122.103981 0.092 122.11071 0.029 122.113235 0.024 123.055489 0.025 126.091316 0.108 131.060394 0.216 132.055649 0.59 133.063461 1.607 134.071243 0.037 135.078934 0.062 136.087357 0.079 138.091339 0.095 139.075394 0.025 146.07132 0.081 148.075836 0.368 148.079788 0.128 148.086914 15.534 148.092346 0.123 148.095901 0.045 149.059601 0.052 149.082062 0.076 149.713776 0.045 149.715958 0.093 150.091385 1.04 150.097031 0.13 150.102631 17.476 150.109726 0.08 150.113663 0.06 150.117233 0.057 162.090271 0.139 164.105698 0.045 165.113571 0.241 166.075638 0.03 166.077942 0.125 166.086349 16.285 166.094604 0.087 166.096954 0.046 173.514954 0.041 173.521881 0.054 173.52507 0.063 173.528564 0.059 178.077148 0.041 178.086441 6.309 178.095444 0.044 192.138519 0.028 196.097015 3.479 219.160477 0.087 220.113052 0.027 220.120667 0.138 220.123123 0.085 220.133347 18.962 220.143188 0.08 220.145996 0.133 220.149719 0.059 263.175659 2.63 289.191376 0.142 341.197632 0.08 384.124756 0.082 384.239441 14.375 384.329437 0.058 384.35675 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010150058 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150058 SCANS=20334 42.691845 0.501 42.694195 0.782 44.049622 0.318 53.038643 0.105 54.033981 0.133 55.017902 0.162 55.054379 0.409 56.049557 0.26 67.054405 0.215 68.0495 0.24 70.065269 0.179 72.044434 0.162 79.054291 2.686 80.049538 2.872 81.044868 0.672 84.044525 0.444 93.069992 1.059 95.06044 3.229 96.044479 0.492 96.055733 0.778 96.080887 0.155 97.039787 0.739 98.060326 0.103 98.096474 1.344 105.045067 0.162 105.069809 0.132 106.040215 0.23 107.085625 0.944 108.055939 0.23 119.060051 0.113 120.055832 0.472 120.080925 2.497 120.09079 0.111 121.064835 1.045 121.075706 0.14 122.044586 0.183 122.050423 0.608 122.054817 0.41 122.071274 100.0 122.079185 1.856 122.087746 0.793 122.092361 0.889 122.097275 0.452 122.103981 0.228 126.091278 0.205 131.060547 0.142 133.06366 0.652 136.087357 0.196 146.071518 0.14 148.076614 0.407 148.087051 12.735 149.081985 0.188 150.091156 1.908 150.102676 10.686 150.113663 0.148 150.117233 0.14 162.090271 0.345 164.105698 0.112 165.113678 0.324 166.086517 20.197001 173.514954 0.1 173.526276 0.145 173.528564 0.147 178.086563 13.972 196.097061 8.623 220.13353 12.701 263.175659 6.518 289.191376 0.353 341.197632 0.199 384.124756 0.204 384.239441 35.627998 384.329437 0.144 384.35675 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010150059 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150059 SCANS=20335 44.049622 0.366 53.038643 0.121 54.033981 0.153 55.017902 0.186 55.054379 0.47 56.049557 0.299 67.054405 0.248 68.0495 0.277 70.065269 0.206 72.044434 0.187 79.054298 3.09 80.049561 3.304 81.044853 0.773 84.044525 0.51 93.069992 1.218 95.060463 3.714 96.044479 0.566 96.055733 0.895 96.080887 0.179 97.039795 0.85 98.060326 0.119 98.096512 1.547 105.045067 0.186 105.069809 0.152 106.040215 0.264 107.08567 1.086 108.055939 0.264 119.060051 0.13 120.055763 0.543 120.08094 2.873 120.09079 0.128 121.064926 1.203 121.075706 0.161 122.044586 0.21 122.050583 0.699 122.054817 0.472 122.071419 100.0 122.08802 0.552 122.092796 0.846 122.097031 0.52 126.091278 0.236 131.060547 0.164 133.06366 0.75 136.087357 0.225 146.071518 0.161 148.076614 0.468 148.087158 14.65 149.081985 0.216 150.091156 2.195 150.102875 8.391 162.090271 0.396 164.105377 0.114 165.114014 0.167 166.086594 23.233999 173.514954 0.116 178.08667 16.073 196.097168 9.919 220.133759 9.589 263.175995 2.556 384.240875 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010150060 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150060 SCANS=20336 42.691845 1.405 42.694195 2.194 122.070793 15.549 148.086365 0.568 150.102158 1.849 173.528564 0.411 220.133133 2.305 263.175201 0.5 384.124756 0.572 384.239441 100.0 384.329437 0.406 384.35675 0.641 END IONS BEGIN IONS TITLE=CCMSLIB00010150061 PEPMASS=384.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Tandospirone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- INCHIAUX=CEIJFEGBUDEYSX-FZDBZEDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150061 SCANS=20337 79.054192 0.226 80.049393 0.487 81.044945 0.137 95.060349 0.686 96.055748 0.13 97.039726 0.122 98.096336 0.419 107.085304 0.127 120.056145 0.109 120.080765 0.204 121.064392 0.215 122.050224 0.499 122.071175 100.0 122.079185 1.856 122.087578 0.793 122.091995 0.889 122.097656 0.283 122.103981 0.228 148.086929 9.258 150.102585 10.686 150.113663 0.148 150.117233 0.14 164.105972 0.112 165.113525 0.324 166.086365 8.883 173.526276 0.145 178.086349 6.864 196.096878 5.01 220.133408 12.701 263.175568 6.518 289.191376 0.353 341.197632 0.199 384.239227 3.577 END IONS BEGIN IONS TITLE=CCMSLIB00010150062 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150062 SCANS=20338 55.017796 2.342 68.997078 1.331 75.043709 2.73 77.038506 1.677 78.046333 1.194 79.054031 2.267 81.069839 1.965 89.038528 2.173 91.05407 9.451 95.049019 2.513 102.046356 6.05 103.054123 9.582 107.048958 4.229 108.056915 1.476 110.03611 2.009 112.999779 2.125 115.054146 10.226 119.048828 2.656 121.064667 10.984 123.043907 3.324 125.059746 2.037 126.04631 3.739 127.015556 2.204 127.054131 2.003 128.062027 5.096 129.069794 4.206 130.041321 2.778 131.049057 7.484 133.028137 1.974 133.064804 2.155 134.036194 2.906 135.044006 3.561 136.051636 1.941 137.059616 14.769 139.054184 60.623001 140.061996 23.542999 141.069824 5.199 143.085464 2.024 145.064804 2.79 147.044159 2.009 148.051804 2.997 149.059799 2.233 149.707947 2.849 149.710999 1.518 149.712936 3.141 149.715607 6.789 149.719162 2.51 149.723953 0.985 149.729263 0.902 149.733109 1.123 150.046234 1.677 151.039001 2.356 151.054291 4.378 151.075302 7.933 152.062012 55.48 153.054489 4.121 153.069839 33.620998 154.041245 1.51 154.077652 5.711 155.049103 2.24 155.060425 1.097 155.070145 2.537 155.08548 2.378 156.0569 2.584 157.064789 7.584 161.059647 3.772 163.054276 1.968 163.075394 4.222 164.062088 4.361 165.054642 2.955 165.069962 23.806 166.077713 4.33 167.049194 16.15 167.070389 7.641 167.08577 4.399 168.057022 17.504999 169.064865 5.796 170.07283 2.658 171.080521 7.611 173.518066 2.304 173.520538 2.699 173.523529 3.447 173.525833 2.635 176.062271 1.353 177.070068 4.059 178.077805 5.573 179.049347 1.0 179.070435 5.164 179.085724 3.974 180.057098 5.578 181.06488 44.605999 182.072739 100.0 183.044174 1.484 183.080551 24.878 184.052017 3.362 184.999924 12.523 185.059769 12.067 192.057236 2.064 193.064972 6.123 194.072617 4.871 195.044113 3.31 195.080566 9.394 196.051956 8.701 196.088318 3.301 197.059891 5.392 197.096115 7.342 198.067703 3.777 199.015533 12.221 199.075485 8.569 200.083191 3.593 207.080673 3.859 209.059952 9.651 210.007904 4.199 210.067719 65.195999 211.015594 1.739 211.075577 51.631001 212.046814 2.108 212.083481 3.164 213.05484 7.052 213.091309 9.577 214.098999 1.434 217.026581 7.579 219.042007 3.108 221.060165 3.148 222.068237 2.386 223.039352 3.073 223.076004 3.766 224.023468 0.921 224.047028 1.974 224.08345 14.474 225.031509 3.076 225.054733 0.904 225.091248 80.367996 226.063049 3.566 226.099091 13.557 227.070618 14.357 228.018082 1.112 228.07843 6.61 229.026382 3.34 231.042023 9.649 235.075531 3.586 237.054901 4.093 238.062637 11.969 239.07048 32.497002 239.106827 9.627 240.077515 2.157 241.050507 2.492 241.086349 4.018 242.093857 14.47 243.04184 24.18 243.10173 80.031998 245.05751 4.985 246.007812 2.083 247.016022 2.366 251.070587 1.257 252.078156 11.186 253.086044 80.025002 254.093842 27.082001 255.065826 10.325 256.073273 4.914 256.109619 1.369 257.057495 1.789 257.117371 98.578003 259.015503 1.532 259.096893 3.13 261.03183 4.867 267.101959 6.315 268.110352 6.723 269.082001 2.848 270.088806 6.004 271.097107 11.831 271.13324 2.524 273.031616 3.318 275.011139 5.087 284.105316 3.269 285.112854 20.389 286.121368 2.312 289.026978 8.162 290.034912 3.561 299.128204 3.531 303.006378 3.625 305.058289 7.322 307.037781 2.617 317.02179 3.947 318.029846 10.212 319.073822 2.585 332.044891 3.762 333.052948 10.934 335.031097 1.478 337.08429 11.753 347.068237 4.626 349.046997 0.959 350.055084 26.530001 351.062592 1.492 351.098755 1.969 365.078918 24.158001 366.087616 5.516 379.094513 3.671 382.082214 6.933 397.105621 31.823999 END IONS BEGIN IONS TITLE=CCMSLIB00010150063 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150063 SCANS=20339 55.017712 7.068 75.043709 8.239 79.054031 6.841 81.069839 5.931 91.054008 28.525 95.048935 7.585 103.054031 13.773 107.048874 12.763 110.03611 6.062 112.999779 6.414 115.05394 10.289 119.048828 8.016 121.064613 33.153 123.043907 10.031 125.059799 6.147 127.015556 6.651 131.048981 22.589001 133.028137 5.956 133.064804 6.506 134.03627 6.062 135.043976 10.749 136.051636 5.859 137.059616 44.574001 141.069809 6.193 145.065079 7.147 147.04425 6.064 149.059875 6.738 151.039001 7.112 151.075287 23.943001 152.061981 21.077999 153.054489 12.438 153.069809 29.735001 154.077789 8.987 155.070145 7.656 155.085312 6.0 161.059647 11.384 163.075439 11.832 165.054642 8.919 165.069977 71.849998 166.077652 13.067 167.048904 9.747 167.070389 23.063 167.085892 13.278 168.057083 21.788 169.064774 9.129 171.080566 8.498 173.518066 6.955 173.520538 8.146 173.523819 7.835 177.070084 12.252 178.07785 16.82 179.070435 15.587 179.085831 11.994 180.05722 16.837 181.064896 69.582001 182.072784 54.456001 183.080582 31.5 184.052048 6.958 184.999924 37.797001 185.05957 6.659 192.057587 6.231 193.065079 18.479 194.072525 14.701 195.044022 6.936 195.080627 28.354 196.05191 19.896 196.088379 9.324 197.060074 13.034 197.09613 22.16 198.067703 9.953 199.015533 36.883999 199.075516 24.992001 207.080673 11.648 209.06012 29.129 210.008301 6.799 210.068008 63.970001 211.075745 73.879997 212.046707 6.363 212.083664 9.549 213.054886 12.762 213.091522 17.927999 217.026581 22.874001 219.042007 9.379 221.060379 9.501 222.068527 7.203 223.039383 9.276 223.076111 11.367 224.083694 15.169 225.091461 100.0 226.063156 10.763 226.099625 10.586 227.07074 43.332001 228.078552 9.345 229.026382 10.08 231.042023 29.122 235.075516 10.823 237.054962 12.352 238.062805 14.655 239.070786 36.370998 239.106827 29.056 240.077515 6.511 241.050812 7.522 241.086563 12.128 242.093674 5.762 243.042053 15.765 243.102005 39.820999 245.05751 15.044 247.016022 7.14 252.078201 9.701 253.086273 92.556999 254.094131 23.065001 255.065857 31.163 256.07373 7.335 257.117676 99.502998 259.096893 9.447 261.03183 14.689 267.101959 19.061001 268.110352 20.292 269.082001 8.597 270.088806 18.120001 271.097107 35.709 271.13324 7.616 273.031616 10.014 275.011139 15.354 284.105316 9.868 285.112854 61.537998 286.121368 6.977 289.026978 24.632999 290.034912 10.747 299.128204 10.656 303.006378 10.94 305.058289 22.1 307.037781 7.899 317.022003 11.913 318.029877 30.820999 319.073822 7.803 332.044891 11.353 333.052948 33.0 337.08429 35.473 347.068237 13.962 350.055664 48.987999 351.09848 5.942 365.078918 72.912003 366.087616 16.648001 379.094513 11.08 382.082214 20.924999 397.105621 96.050003 END IONS BEGIN IONS TITLE=CCMSLIB00010150064 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150064 SCANS=20340 55.017712 9.567 79.054031 9.259 81.069839 8.028 91.054008 38.611 95.048935 10.266 103.054031 18.643 107.048874 17.275999 110.03611 8.206 112.999779 8.681 115.05394 13.927 119.048828 10.85 121.064644 44.874001 123.043907 13.578 127.015396 8.267 131.048981 30.575001 133.028137 8.062 133.064804 8.806 134.03627 8.206 135.043976 14.549 136.051636 7.931 137.059616 60.334 141.069809 8.383 145.065063 9.674 147.04425 8.208 149.059875 9.121 151.039001 9.626 151.075256 32.407001 152.061981 28.531 153.054337 10.787 153.069809 40.248001 154.077789 12.165 155.085312 8.122 165.054703 12.072 165.069977 97.251999 166.077652 17.687 167.048904 13.193 167.070251 18.247 167.085892 17.972 168.057083 29.492001 169.064774 12.357 171.080566 11.502 177.070084 16.584 178.07785 22.767 179.085907 16.235001 180.05722 22.789 181.064896 94.182999 182.072754 73.709 183.080673 42.636002 184.052048 9.419 184.999969 51.16 185.05957 9.013 192.057587 8.434 193.065186 25.013 194.072525 19.898001 195.044022 9.389 195.080612 38.379002 196.05191 26.93 196.088379 12.621 197.060074 17.643 197.096207 24.625999 198.067703 13.472 199.015656 49.924 199.075516 33.827 209.06012 39.428001 210.008301 9.203 210.068008 86.585999 211.075714 100.0 212.046707 8.612 212.083664 12.925 213.054886 17.274 213.091522 24.266001 217.026642 8.13 221.061066 12.86 222.068527 9.749 223.039383 12.556 223.076111 15.386 224.08374 20.532 225.091492 80.399002 226.063156 14.568 226.099747 11.583 227.07074 58.652 228.078552 12.648 237.054962 16.719 238.062866 14.07 239.070724 37.676998 240.077515 8.812 241.050812 10.181 241.086563 16.417 243.102173 19.372999 247.016022 9.665 253.086258 30.945999 255.065689 42.181 256.073578 9.929 257.118347 8.144 259.096893 12.787 261.03183 19.882 269.081573 11.636 270.087677 8.088 271.097076 16.874001 273.031616 13.554 275.011139 20.782 286.121368 9.444 289.026978 33.342999 290.034882 14.546 303.006378 14.808 307.037781 10.691 317.022003 16.125 318.03067 11.119 END IONS BEGIN IONS TITLE=CCMSLIB00010150065 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150065 SCANS=20341 75.043709 8.239 121.06456 25.733999 125.059799 6.147 127.015541 6.423 137.059601 15.871 145.065094 6.048 151.075333 16.181999 153.054581 12.438 161.059647 11.384 163.075439 11.832 165.054565 5.966 165.069992 12.607 167.070374 23.063 173.518066 6.955 173.520538 8.146 179.070358 15.587 179.085724 7.901 182.073105 6.175 183.080246 9.343 184.999725 9.324 193.064819 6.871 195.080704 6.014 197.09613 22.16 199.015335 20.481001 207.08075 11.648 210.068024 19.684 211.075806 36.384998 217.026642 22.874001 219.041916 7.822 221.05986 6.616 224.083633 14.405 225.091537 100.0 226.099518 10.586 229.026291 10.08 231.042053 29.122 235.075195 10.823 238.062973 14.655 239.070969 36.370998 239.106827 29.056 242.093674 5.762 243.042068 15.765 243.102005 39.820999 245.057663 15.044 252.078201 9.701 253.086502 73.672997 254.094177 23.065001 255.066666 6.04 256.073914 6.114 257.117798 99.502998 267.101868 16.028 268.110229 20.292 269.082672 5.521 270.089203 18.120001 271.097198 22.576 271.133636 7.616 284.105713 9.868 285.113129 31.257 290.034973 8.654 299.129272 8.297 305.058319 22.1 318.029755 30.820999 319.074158 7.803 332.044861 11.353 333.053436 22.362 337.084839 20.124001 347.067963 6.052 350.055847 48.987999 365.079102 18.955 366.087555 16.648001 382.082397 20.924999 397.107056 9.731 END IONS BEGIN IONS TITLE=CCMSLIB00010150066 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150066 SCANS=20342 121.064651 9.544 127.015709 6.924 155.070145 7.971 167.070587 10.657 173.523819 8.158 179.070602 8.943 197.095978 10.905 207.080521 6.142 211.075745 14.788 217.026474 17.583 219.042068 9.765 221.05986 6.334 225.091324 73.824997 229.026566 6.181 231.041992 23.641001 235.075897 9.379 238.062256 6.058 239.070633 35.532001 239.106827 28.959999 243.042023 10.957 243.101898 25.26 245.057327 14.81 253.086105 96.362999 254.09404 11.183 257.117401 66.315002 267.10199 19.844999 268.110535 14.23 270.088654 7.154 271.097046 37.178001 271.132812 7.786 284.104736 7.121 285.112732 64.068001 299.12738 11.094 305.058289 22.587 318.029724 20.475 319.073395 6.331 332.044922 5.943 333.052582 34.356998 337.083954 36.931999 347.068359 14.536 350.055328 27.941999 351.09848 6.187 365.078888 75.910004 366.08783 6.353 379.094513 11.536 382.081909 12.899 397.105499 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150067 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150067 SCANS=20343 55.017712 9.567 79.053947 9.217 91.054054 38.611 95.048935 10.266 103.054031 18.643 107.048943 17.275999 110.03611 8.206 112.999779 8.681 115.05394 13.927 119.048828 10.85 121.064674 44.874001 123.043823 13.578 127.015396 8.267 131.049011 30.575001 133.064804 8.806 134.03627 8.206 135.0439 14.549 137.059601 60.334 141.070129 8.383 145.065063 9.674 147.044418 8.208 149.060074 9.121 151.039001 9.626 151.075302 32.407001 152.061981 28.531 153.054337 10.787 153.069778 40.248001 154.078018 12.165 155.085297 8.122 165.054626 12.072 165.069946 97.251999 166.07753 17.687 167.049164 13.193 167.070236 18.247 167.085846 17.972 168.057144 29.492001 169.064774 12.357 171.080566 11.502 177.070114 16.584 178.077835 22.767 179.085968 16.235001 180.057434 22.789 181.064835 94.182999 182.072784 73.709 183.080627 42.636002 184.052048 9.419 184.999954 51.16 185.05957 9.013 192.057587 8.434 193.065231 25.013 194.072769 19.898001 195.044022 9.389 195.080551 38.379002 196.052094 26.93 196.088181 12.621 197.060089 17.643 197.096176 24.625999 198.067825 13.472 199.015717 49.924 199.075516 33.827 209.060165 39.428001 210.008148 8.792 210.068024 86.585999 211.075745 100.0 212.046707 8.612 212.083176 12.925 213.05481 17.274 213.091492 24.266001 217.026642 8.13 221.061218 12.86 222.068527 9.749 223.039673 12.556 223.076157 15.386 224.083817 20.532 225.091599 80.399002 226.063156 14.568 226.099747 11.583 227.070679 58.652 228.07811 12.648 237.055099 16.719 238.062927 14.07 239.070831 37.676998 240.077515 8.812 241.050751 10.181 241.086777 16.417 243.102158 19.372999 247.016022 9.665 253.08638 30.945999 255.065674 42.181 256.073578 9.929 257.118347 8.144 259.096497 12.787 261.031738 19.882 269.081177 11.636 270.087677 8.088 271.096985 16.874001 273.031921 13.554 275.0112 20.782 286.121368 9.444 289.027039 33.342999 290.034882 14.546 303.006317 14.808 307.03891 10.691 317.022095 16.125 318.031464 11.119 END IONS BEGIN IONS TITLE=CCMSLIB00010150068 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150068 SCANS=20344 75.043709 8.239 121.064545 25.733999 125.059799 6.147 127.015533 6.423 137.059601 15.871 145.065079 5.588 151.075424 16.181999 153.054459 12.438 161.059525 11.384 163.075378 11.832 165.070023 12.607 167.07045 23.063 173.518066 6.955 179.070465 15.587 179.085724 7.901 182.073105 6.175 183.080246 9.343 184.999878 9.324 193.064819 6.871 195.080994 6.014 197.096161 22.16 199.01535 20.481001 207.080612 11.648 210.068024 19.684 211.075836 36.384998 217.026566 22.874001 219.041992 7.822 221.059265 5.835 224.08345 14.405 225.091599 100.0 226.099274 10.586 229.026291 10.08 231.042053 29.122 235.075607 10.823 238.062668 14.655 239.070984 36.370998 239.106918 29.056 242.093674 5.762 243.041992 15.765 243.10202 39.820999 245.057678 15.044 252.07843 9.701 253.086472 73.672997 254.094269 23.065001 255.066666 6.04 256.073914 6.114 257.117828 99.502998 267.102264 16.028 268.110321 20.292 269.082672 5.521 270.089264 18.120001 271.096954 22.576 271.133636 7.616 284.105713 9.868 285.11322 31.257 290.034851 8.654 299.129272 8.297 305.058258 22.1 318.029785 30.820999 319.074158 7.803 332.044861 11.353 333.053375 22.362 337.085052 20.124001 347.067963 6.052 350.055603 48.987999 365.079132 18.955 366.087463 16.648001 382.082153 20.924999 397.107056 9.731 END IONS BEGIN IONS TITLE=CCMSLIB00010150069 PEPMASS=397.105 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=MCE-DRUG NAME=Fosbretabulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- INCHIAUX=WDOGQTQEKVLZIJ-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150069 SCANS=20345 121.064705 9.544 127.015709 6.924 167.070312 10.657 173.523819 8.158 179.070602 8.943 197.095749 10.905 207.080521 6.142 211.075714 14.788 217.02626 17.583 219.042068 9.765 221.05986 6.334 225.091217 73.824997 229.026566 6.181 231.041901 23.641001 235.076691 9.379 238.062256 6.058 239.070496 35.532001 239.106583 28.959999 243.041779 10.957 243.101822 25.26 245.057144 14.81 253.085983 96.362999 254.093903 11.183 257.117249 66.315002 267.101807 19.844999 268.110535 14.23 270.088654 7.154 271.096924 37.178001 271.132812 7.786 284.104736 7.121 285.11264 64.068001 299.12738 11.094 305.058289 22.587 318.029388 20.475 319.073395 6.331 332.044922 5.943 333.052338 34.356998 337.083801 36.931999 347.067932 14.536 350.055145 27.941999 351.09848 6.187 365.078613 75.910004 366.08783 6.353 379.094269 11.536 382.081909 12.899 397.10498 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150075 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150075 SCANS=20351 42.033813 0.558 44.049381 1.211 56.049366 1.135 57.057137 1.147 59.060368 0.427 70.064888 3.356 72.080551 100.0 72.085297 1.414 72.087753 1.573 72.089851 1.064 88.039146 1.13 105.065735 1.064 149.719711 0.543 173.518585 0.602 173.524475 0.794 385.179657 0.399 427.189758 0.374 442.205688 0.343 500.278198 3.843 END IONS BEGIN IONS TITLE=CCMSLIB00010150076 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150076 SCANS=20352 42.033772 0.558 44.049381 1.211 56.049366 1.135 57.057137 1.147 70.064888 3.356 72.080551 100.0 72.085297 1.414 72.087753 1.573 72.089851 1.064 88.039001 0.691 105.065735 1.064 149.719711 0.543 173.518585 0.602 173.524475 0.794 385.179657 0.399 427.189758 0.374 442.205688 0.343 500.278198 3.843 END IONS BEGIN IONS TITLE=CCMSLIB00010150077 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150077 SCANS=20353 42.033772 0.79 44.049381 1.715 56.049366 1.607 57.057137 1.624 70.064873 4.752 72.080528 100.0 72.085258 1.178 72.087784 1.833 88.038986 0.979 173.519363 0.853 385.179657 0.564 END IONS BEGIN IONS TITLE=CCMSLIB00010150078 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150078 SCANS=20354 70.064941 1.094 72.080559 100.0 72.085258 1.414 72.087769 1.573 72.089851 1.064 88.039024 0.496 105.065666 1.064 173.524475 0.794 427.189758 0.374 500.278351 0.505 END IONS BEGIN IONS TITLE=CCMSLIB00010150079 PEPMASS=500.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=osimertinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150079 SCANS=20355 72.080574 100.0 72.085434 1.513 72.087677 1.724 105.065819 2.075 149.719711 1.183 173.517761 1.23 442.205688 0.748 500.278168 8.378 END IONS BEGIN IONS TITLE=CCMSLIB00010150080 PEPMASS=451.12 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=MCE-DRUG NAME=Seclidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+ INCHIAUX=MVSQDUZRRVBYLA-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150080 SCANS=20356 42.033882 2.826 43.041676 0.33 44.04953 1.286 45.057446 0.236 48.984028 0.203 50.122887 0.418 50.125931 0.346 51.023006 0.102 54.033871 0.742 54.046474 0.181 55.041695 2.123 56.049488 5.554 57.057365 0.145 58.06118 0.617 58.065086 100.0 58.068256 2.892 58.071869 0.898 62.015133 0.104 63.022919 0.373 68.0494 1.725 69.044731 0.207 69.057251 1.004 70.065094 3.862 71.072891 0.312 72.080704 0.133 72.98394 4.787 80.049522 0.204 81.044724 0.496 82.05249 0.829 83.060341 2.117 84.068176 0.516 95.049118 0.166 96.068169 0.305 97.076027 16.330999 97.078804 0.142 97.081871 0.246 98.083855 3.288 98.999573 5.379 99.091675 10.894 100.099525 29.562 104.049408 0.134 105.033508 0.34 105.057152 0.126 125.002663 0.445 125.014847 0.244 126.99453 2.142 140.02626 0.355 145.005081 0.47 149.713333 0.101 149.715973 0.442 152.99762 0.382 155.000534 0.144 168.004883 0.253 168.021271 14.749 169.028778 0.102 173.517349 0.253 173.523865 0.394 173.526611 0.191 240.093414 0.426 266.095154 0.241 267.080139 19.0 281.108398 0.31 285.091888 0.323 451.119904 21.809 END IONS BEGIN IONS TITLE=CCMSLIB00010150081 PEPMASS=451.12 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=MCE-DRUG NAME=Seclidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+ INCHIAUX=MVSQDUZRRVBYLA-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150081 SCANS=20357 42.033821 2.749 43.041615 0.311 44.049507 1.286 45.057446 0.236 50.122887 0.418 50.125931 0.346 56.049427 5.554 58.06118 0.617 58.065071 100.0 58.068298 2.892 58.071869 0.898 58.073868 0.291 68.049225 0.881 69.057159 0.472 70.065033 3.862 71.0728 0.252 82.052361 0.56 83.060249 0.99 84.068176 0.516 97.076004 16.330999 97.081871 0.246 98.083862 3.288 98.999512 2.464 99.091675 10.894 100.099525 29.562 125.014847 0.244 126.994537 2.142 140.026321 0.355 145.005112 0.47 168.004883 0.253 168.021393 14.749 173.517349 0.253 240.093414 0.426 266.094299 0.241 267.080231 19.0 281.108398 0.31 285.091888 0.323 451.119904 21.809 END IONS BEGIN IONS TITLE=CCMSLIB00010150082 PEPMASS=451.12 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=MCE-DRUG NAME=Seclidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+ INCHIAUX=MVSQDUZRRVBYLA-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150082 SCANS=20358 42.033764 2.749 43.041615 0.311 44.049416 1.286 56.049347 5.554 58.06118 0.617 58.064957 100.0 58.068443 2.892 58.07011 2.491 58.071762 0.898 58.073681 0.468 68.049225 0.881 69.057106 0.472 70.064934 3.862 71.0728 0.252 82.052361 0.56 83.060188 0.99 84.068069 0.516 97.075874 14.215 98.083694 2.715 98.999435 2.464 99.091515 5.889 100.09938 10.581 125.014847 0.244 126.994446 2.142 140.026321 0.355 145.005112 0.47 168.004883 0.253 168.021408 9.429 240.094147 0.323 267.080841 1.78 END IONS BEGIN IONS TITLE=CCMSLIB00010150083 PEPMASS=451.12 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=MCE-DRUG NAME=Seclidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+ INCHIAUX=MVSQDUZRRVBYLA-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150083 SCANS=20359 50.122887 1.917 50.125931 1.586 58.065079 13.076 97.075905 2.707 98.083984 1.179 99.091606 11.706 100.099419 33.087002 168.021179 10.916 267.080048 64.367996 281.108398 1.423 285.091888 1.48 451.119904 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150084 PEPMASS=451.12 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=MCE-DRUG NAME=Seclidemstat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+ INCHIAUX=MVSQDUZRRVBYLA-HYARGMPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150084 SCANS=20360 42.034004 1.163 44.049629 1.326 45.057446 0.312 56.049583 3.702 58.06522 100.0 58.067963 1.64 58.072029 0.806 58.073868 0.383 69.057274 0.302 70.065193 3.316 83.060371 0.628 84.068352 0.415 97.076126 21.52 97.081871 0.324 98.083984 4.333 98.999825 0.795 99.091774 14.355 100.099602 38.955002 126.994713 1.541 168.021408 19.436001 173.517349 0.333 240.09285 0.561 266.094299 0.317 267.080292 25.038 END IONS BEGIN IONS TITLE=CCMSLIB00010150085 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150085 SCANS=20361 42.773357 0.201 43.02425 0.183 43.026054 0.15 50.015217 0.07 51.023006 0.349 51.464867 0.644 51.468006 0.847 53.038647 0.305 63.022984 0.313 64.030792 0.089 65.038612 0.32 66.04644 0.099 74.01503 0.098 75.022942 0.81 76.030754 0.434 77.038597 1.004 78.033867 0.098 78.04641 0.768 87.022995 0.081 88.030785 0.185 89.038597 1.97 90.046448 0.882 91.05426 0.953 92.049538 0.099 95.049179 3.995 96.044403 0.179 99.022926 0.092 100.018196 0.071 101.03862 0.278 102.033859 0.083 102.046417 2.962 103.041634 0.302 103.054291 2.273 104.049522 0.161 104.061913 0.089 105.044777 0.463 105.057365 0.391 113.038635 0.214 114.03389 0.09 114.046501 0.095 115.041664 0.179 115.054283 7.369 115.056389 0.065 116.049538 0.499 116.062111 1.591 117.055206 0.052 117.057365 1.287 117.069977 0.346 118.065231 0.102 119.049179 1.01 119.073074 1.082 120.044426 0.122 125.038727 0.071 127.041748 0.109 127.054337 0.177 128.049561 3.704 128.062088 0.53 129.044785 1.05 129.057358 10.789 129.059601 0.128 129.069901 0.313 130.040039 0.134 130.065231 9.879 130.067474 0.055 130.070877 0.071 131.073044 15.849 131.075317 0.179 131.07869 0.102 132.044495 0.144 132.080933 0.093 133.052307 0.341 134.06012 0.174 139.054306 0.196 140.049561 0.542 141.057373 0.566 142.052719 0.308 142.065247 3.847 142.068939 0.055 143.060547 0.105 143.066574 0.127 143.07309 25.153 143.075836 0.105 143.079681 0.181 144.044678 0.051 144.068253 0.094 144.080933 11.755 145.064926 0.532 145.088608 0.105 146.06015 1.779 147.068024 0.639 149.709305 0.098 149.711853 0.096 149.713379 0.238 149.715958 0.325 149.719254 0.136 149.72226 0.094 151.055801 1.117 153.044785 0.351 153.057556 0.077 154.0401 0.069 154.065247 0.797 155.060455 3.164 155.072983 0.142 156.05571 0.084 156.06076 0.126 156.068253 22.458 156.075851 0.187 156.080872 2.377 157.044952 0.109 157.076157 2.576 157.088776 11.502 158.053284 0.207 158.060669 0.152 158.072891 0.398 158.076202 0.162 158.084122 29.177 158.096832 6.581 158.115326 0.182 159.068619 0.167 159.091904 0.835 160.075897 0.207 161.047241 0.181 164.049576 0.107 166.065445 0.261 167.060715 0.092 167.073227 0.222 168.068512 0.467 168.080963 1.797 169.076355 3.845 170.060883 0.065 170.075623 0.149 170.084122 26.073 170.092819 0.201 170.096725 0.066 171.047562 0.235 171.057602 0.725 171.061935 0.06 171.064697 0.607 171.068542 0.115 171.075912 0.064 171.078445 0.094 171.080627 0.163 171.083206 0.589 171.087479 0.067 171.09198 100.0 171.100174 0.672 171.102951 0.242 171.105347 0.12 171.119186 0.426 171.126923 0.616 171.136841 0.262 172.056122 0.123 172.064743 0.68 172.072968 0.463 172.088699 0.096 172.090912 0.317 172.095963 0.121 172.099838 92.662003 172.107208 0.303 172.111023 0.134 172.134796 0.538 172.153839 0.144 173.107437 0.582 173.5177 0.182 173.523499 0.272 173.526169 0.256 173.528687 0.239 174.071442 0.072 175.035736 0.134 175.063293 1.283 178.065491 0.071 179.060669 0.298 179.087387 0.681 181.076477 0.114 182.040359 0.073 182.084229 0.076 183.091888 0.12 184.055969 0.086 184.075897 1.705 185.06369 0.144 185.083755 0.744 185.107498 0.169 186.071747 0.219 186.091904 3.782 188.043488 0.071 193.070023 0.48 194.084335 0.07 195.042038 0.08 195.091782 1.965 196.099625 0.662 197.10762 0.265 199.086838 0.074 206.07785 1.1 213.102463 0.211 215.118698 5.736 225.082565 0.111 234.073166 0.065 235.081131 0.304 236.068497 0.915 237.077377 0.143 238.084793 1.111 240.063828 2.661 245.088715 0.396 247.047714 0.064 251.079636 0.363 254.079437 17.226999 255.087341 5.525 263.079315 0.593 264.087158 0.184 265.094971 2.085 267.111237 4.238 268.094574 0.217 269.090881 0.618 283.10611 15.846 285.121857 1.364 463.045441 0.264 463.081909 0.166 463.200531 39.617001 463.352509 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010150086 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150086 SCANS=20362 42.771893 0.179 42.774071 0.191 43.023773 0.183 43.026054 0.15 51.464867 0.644 51.468006 0.847 119.073204 1.082 131.073212 0.707 143.073318 13.112 144.081116 11.755 146.06044 0.379 147.068192 0.33 151.055801 1.117 156.068588 0.434 157.07608 2.522 157.089127 4.883 158.053284 0.207 158.060669 0.152 158.072891 0.398 158.084183 29.177 158.097061 6.581 158.115326 0.182 159.068619 0.167 159.091934 0.835 168.081284 0.139 170.084656 0.381 171.047562 0.235 171.057602 0.725 171.064697 0.607 171.092163 100.0 171.119095 0.426 171.126923 0.616 171.136841 0.262 172.064743 0.68 172.072968 0.463 172.099915 92.662003 172.134796 0.538 172.153839 0.144 173.107346 0.582 173.5177 0.182 173.522369 0.253 173.528687 0.239 175.0634 1.283 179.087387 0.681 186.072357 0.128 186.091904 3.782 193.070023 0.48 197.107666 0.265 215.118698 5.736 235.081131 0.304 237.077377 0.143 238.084793 1.111 240.063828 2.661 251.079636 0.363 254.079544 17.226999 255.087341 5.525 265.095459 0.386 267.111237 4.238 268.094574 0.217 269.090881 0.618 283.106323 15.846 285.121887 1.364 463.045441 0.264 463.081909 0.166 463.200531 39.617001 463.352509 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010150087 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150087 SCANS=20363 42.771893 0.179 42.774071 0.191 43.023773 0.183 43.026054 0.15 119.073204 1.082 131.073212 0.707 143.073318 13.112 144.081116 11.755 146.06044 0.379 147.068192 0.33 151.055801 1.117 156.068588 0.434 157.07608 2.522 157.089127 4.883 158.053284 0.207 158.060669 0.152 158.072891 0.398 158.084183 29.177 158.097061 6.581 158.115326 0.182 159.068619 0.167 159.091934 0.835 168.081284 0.139 170.084656 0.381 171.047562 0.235 171.057602 0.725 171.064697 0.607 171.092163 100.0 171.119095 0.426 171.126923 0.616 171.136841 0.262 172.064743 0.68 172.072968 0.463 172.099915 92.662003 172.134796 0.538 172.153839 0.144 173.107346 0.582 173.522964 0.253 173.528687 0.239 175.0634 1.283 179.087387 0.681 186.072357 0.128 186.091904 3.782 193.070023 0.48 197.107666 0.265 215.118698 5.736 235.081131 0.304 237.077377 0.143 238.084793 1.111 240.063828 2.661 251.079636 0.363 254.079544 17.226999 255.087341 5.525 265.095459 0.386 267.111237 4.238 268.094574 0.217 269.090881 0.618 283.106323 15.846 285.121887 1.364 463.200745 1.893 END IONS BEGIN IONS TITLE=CCMSLIB00010150088 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150088 SCANS=20364 51.464867 1.626 51.468006 2.138 171.091599 0.444 172.099426 0.471 173.5177 0.459 173.521774 0.631 463.045441 0.666 463.081909 0.418 463.2005 100.0 463.352509 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010150089 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150089 SCANS=20365 42.771893 0.179 42.774113 0.191 43.023777 0.183 43.026054 0.15 119.073143 1.082 131.073166 0.69 143.073334 13.063 144.081116 11.755 146.060364 0.363 147.068161 0.33 151.055801 1.117 156.068466 0.429 157.076126 2.328 157.089142 4.883 158.053268 0.207 158.060654 0.152 158.072906 0.372 158.084198 29.177 158.097061 6.581 159.068588 0.167 159.092056 0.835 170.084503 0.381 171.047562 0.235 171.057587 0.725 171.064636 0.607 171.092178 100.0 171.119141 0.426 171.126968 0.616 171.13681 0.262 172.064697 0.68 172.072968 0.463 172.09993 92.662003 172.134735 0.538 173.10759 0.582 173.528564 0.239 175.0634 1.283 179.087234 0.681 186.091934 3.782 193.070068 0.48 197.107697 0.204 215.118744 5.736 235.081436 0.304 237.077377 0.143 238.0849 1.033 240.063843 2.628 251.079956 0.363 254.07959 17.226999 255.087357 5.525 265.09549 0.386 267.111298 4.238 268.094452 0.217 269.09079 0.618 283.106354 15.846 285.121918 1.364 463.200806 1.893 END IONS BEGIN IONS TITLE=CCMSLIB00010150090 PEPMASS=463.2 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=MCE-DRUG NAME=(S)-Mapracorat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1 INCHIAUX=VJGFOYBQOIPQFY-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150090 SCANS=20366 51.464867 1.626 51.468006 2.138 171.091599 0.444 172.099426 0.471 173.521774 0.631 463.045441 0.666 463.081909 0.418 463.2005 100.0 463.352509 0.713 END IONS BEGIN IONS TITLE=CCMSLIB00010150091 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150091 SCANS=20367 58.064785 0.583 63.022892 0.567 65.038551 0.266 68.013031 1.519 86.096085 2.262 87.022873 0.852 89.038528 0.718 91.054207 0.907 98.015045 0.325 102.046349 0.562 103.054214 0.191 108.080635 1.014 110.015099 0.225 111.022896 0.736 115.054184 3.214 116.049469 0.476 117.057289 0.86 118.065025 2.326 119.060402 1.282 119.072708 0.546 122.015068 0.262 128.049484 0.412 129.057251 1.04 130.065094 1.116 131.060364 0.25 132.068253 0.851 132.080704 0.297 133.075867 0.664 134.060089 0.228 135.022888 0.4 139.054138 0.237 140.049438 0.595 141.05722 1.64 142.05249 0.194 142.065033 7.527 143.060303 0.494 143.072998 0.614 144.044296 0.565 144.080643 0.919 145.051895 0.554 145.076019 0.247 146.015244 0.205 146.059998 0.896 147.05542 0.218 149.070847 2.448 149.69783 0.221 149.70369 0.418 149.710052 0.515 149.713623 0.578 149.716034 1.24 149.718521 0.477 149.722275 0.609 149.728653 0.451 149.734299 0.193 149.740128 0.215 150.046417 0.666 154.06517 0.5 155.060379 0.825 157.075912 0.417 158.015152 0.278 160.07579 0.491 161.038635 1.176 161.083633 0.207 162.046371 0.446 163.054291 1.62 164.049591 0.488 165.070007 0.217 167.07309 0.242 168.04454 0.501 168.068359 1.179 169.064636 0.353 169.076111 8.648 170.015488 0.243 170.060043 0.235 170.083939 5.803 171.055283 0.308 172.063446 0.22 173.519775 0.464 173.523102 0.601 173.525543 0.547 174.046616 0.442 176.062042 0.325 177.057587 0.359 177.065903 0.728 178.065125 0.286 179.060562 0.258 181.076233 0.213 182.084137 0.219 183.091751 0.249 185.038727 2.422 185.070984 5.836 186.033722 0.244 186.046509 1.243 186.078812 0.485 187.041489 0.223 187.054337 5.013 188.049606 1.832 188.062195 1.13 189.057312 1.082 189.069946 3.659 190.065201 2.155 191.060181 0.202 191.07309 1.289 192.068207 0.384 192.080872 0.348 193.076172 0.315 194.060043 0.251 198.046631 0.587 204.080917 0.391 205.076294 0.45 206.084091 1.291 210.034042 0.236 211.086716 1.435 212.049667 0.498 214.065262 0.412 216.081024 0.351 217.076157 0.273 217.088913 1.504 218.084244 0.735 218.096771 0.39 219.091949 1.864 220.087189 1.685 220.099792 0.266 221.107697 0.411 223.08696 0.65 228.081131 0.316 229.07637 0.269 230.084259 0.199 231.092087 0.359 232.099747 0.504 232.112381 0.447 233.10759 0.847 240.068146 0.234 241.076447 0.41 242.084076 0.853 242.096725 0.4 243.079422 0.243 243.091919 5.242 243.099091 0.203 244.087234 0.653 244.099701 3.916 245.094818 0.825 245.107437 1.067 246.078781 0.216 253.076096 0.279 254.084259 0.26 255.091782 0.874 256.099579 0.333 257.107605 2.383 258.102631 0.537 258.115326 0.972 259.087128 0.263 259.110535 0.56 259.123169 8.849 260.118378 1.475 261.102539 0.454 266.084076 0.285 267.079285 0.215 267.09201 0.457 268.087341 0.74 268.09967 0.659 269.095001 1.714 269.107697 1.657 270.102844 12.188 270.115143 3.017 271.110748 19.839001 272.094879 0.282 273.089752 0.483 274.134277 0.838 275.144012 0.431 282.102997 0.47 283.110809 0.42 284.118561 4.172 285.10257 0.538 285.126495 5.84 286.098145 0.264 286.110474 3.307 286.134369 74.464996 286.152924 0.509 286.171021 0.47 287.105591 0.626 287.117859 0.73 288.113647 21.514999 288.150604 0.498 289.134491 0.486 301.134369 0.824 302.129303 3.68 303.137054 15.96 318.074005 0.534 318.16037 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150092 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150092 SCANS=20368 58.064785 0.583 68.013016 0.38 86.096085 2.262 108.080582 1.014 115.053795 0.588 118.064842 2.326 119.072624 0.546 132.068253 0.851 133.075699 0.664 141.056732 0.473 142.064865 7.527 143.060043 0.419 144.044189 0.549 144.080322 0.576 145.051666 0.554 149.070709 1.107 160.075897 0.491 169.07608 3.832 170.083832 2.683 173.519775 0.464 173.522232 0.601 173.526443 0.53 177.066071 0.545 185.070984 5.456 211.086716 1.435 223.08696 0.65 233.107361 0.563 243.091949 0.554 245.107254 0.608 257.108215 0.457 259.12326 5.048 260.118683 1.097 261.102448 0.454 269.107971 0.723 270.113495 1.341 271.111237 9.185 274.134491 0.838 275.144012 0.431 284.118683 0.815 285.126923 2.66 286.134857 49.339001 286.171021 0.47 287.117371 0.582 288.114166 16.863001 288.150604 0.498 289.134766 0.486 301.134735 0.824 302.129822 3.68 303.137482 15.96 318.074005 0.534 318.16037 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150093 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150093 SCANS=20369 58.064785 2.419 68.013016 1.576 86.096092 5.52 108.08046 4.202 115.053795 2.437 118.064857 9.643 119.072632 2.263 132.068268 1.79 133.075699 2.755 141.056732 1.962 142.064819 31.204 143.060043 1.739 144.044189 2.274 144.080322 2.387 145.051666 2.297 149.070709 4.589 160.075897 2.037 169.075989 15.887 170.083801 11.122 173.519775 1.923 173.522232 2.49 177.066071 2.261 185.070923 22.617001 211.086823 3.747 233.107361 2.334 243.091949 2.298 245.107254 2.522 257.108215 1.896 259.12323 20.927999 260.118683 4.546 261.102448 1.881 269.107971 2.998 270.113495 5.557 271.111115 38.076 274.134491 3.475 284.118683 3.379 285.126923 11.026 286.134796 100.0 288.114044 52.042999 288.150604 2.064 302.12973 9.111 303.137299 3.669 END IONS BEGIN IONS TITLE=CCMSLIB00010150094 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150094 SCANS=20370 86.096001 2.262 173.526443 0.53 286.134125 0.979 288.115631 0.41 301.135101 0.437 303.137115 4.72 318.074005 0.534 318.160339 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150095 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150095 SCANS=20371 86.096161 4.37 108.08075 1.476 118.064781 0.879 119.072617 0.856 132.068237 1.724 142.064957 6.177 169.076431 2.024 170.083923 1.149 185.07106 7.137 211.086639 2.909 223.08696 1.318 259.123383 3.253 271.111725 4.247 275.144012 0.873 285.126892 3.032 286.134918 100.0 286.171021 0.952 287.117371 1.181 288.114197 34.176998 289.134766 0.986 301.134552 1.67 302.129913 7.459 303.137604 32.348 318.16095 13.41 END IONS BEGIN IONS TITLE=CCMSLIB00010150096 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150096 SCANS=20372 58.064785 2.419 68.013016 1.576 86.096092 5.52 108.080421 4.202 115.053795 2.437 118.064827 9.643 119.072632 2.263 132.068268 1.79 133.075699 2.755 141.056732 1.962 142.064804 31.204 143.060043 1.739 144.044083 2.274 144.080322 2.387 145.051666 2.297 149.070694 4.589 160.075897 2.037 169.075974 15.887 170.083694 11.122 173.519775 1.923 177.066071 2.261 185.070923 22.617001 211.086823 3.747 233.107361 2.334 243.091949 2.298 245.107254 2.522 257.108215 1.896 259.123138 20.927999 260.118683 4.546 261.102448 1.881 269.107971 2.998 270.113281 5.557 271.111023 38.076 274.134491 3.475 284.118683 3.379 285.127014 11.026 286.134735 100.0 288.113953 52.042999 288.150604 2.064 302.129669 9.111 303.137299 3.669 END IONS BEGIN IONS TITLE=CCMSLIB00010150097 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150097 SCANS=20373 86.096001 2.262 173.526443 0.53 286.134125 0.979 288.115631 0.41 301.135101 0.437 303.137085 4.72 318.074005 0.534 318.160309 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150098 PEPMASS=318.16 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=MCE-DRUG NAME=Obatoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1=CC(c2cc3c(cccc3)[nH]2)=N/C1=C\c1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10- INCHIAUX=RFTSSZJZXOSICM-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150098 SCANS=20374 86.096161 4.37 108.08075 1.476 118.064781 0.879 119.072617 0.856 132.068237 1.724 142.065018 6.177 169.076431 2.024 170.083923 1.149 185.071136 7.137 211.086945 2.909 223.08696 1.318 259.123413 3.253 271.111725 4.247 275.144012 0.873 285.126892 3.032 286.134949 100.0 287.117371 1.181 288.114288 34.176998 289.134766 0.986 301.134552 1.67 302.130035 7.459 303.137634 32.348 318.161041 13.41 END IONS BEGIN IONS TITLE=CCMSLIB00010150099 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 INCHIAUX=MPIPASJGOJYODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150099 SCANS=20375 46.109058 0.284 46.11171 0.186 51.022987 0.217 53.038616 0.136 62.015125 0.188 63.022934 0.146 65.038582 0.885 67.054237 0.052 69.033218 0.128 69.044617 5.455 69.048981 0.103 69.051216 0.101 72.983955 0.493 77.038567 0.159 78.04641 0.393 79.05423 0.355 81.044556 0.72 82.052338 0.199 86.096306 0.117 88.030731 0.15 89.038605 1.873 91.05423 2.482 93.069855 0.124 95.049126 0.839 96.983986 0.235 98.999603 0.537 103.054222 0.391 104.06205 0.549 105.044708 0.136 105.07 0.06 107.085495 0.426 109.064835 0.08 115.054192 0.179 117.069855 0.329 119.075447 0.089 119.085587 7.057 122.999626 2.268 124.007477 0.575 129.055069 0.082 132.960709 0.224 133.065125 0.12 135.080597 0.486 149.714081 0.164 149.716888 0.2 158.945648 0.623 158.951843 0.594 158.972351 0.051 158.97644 100.0 159.000351 0.488 159.007721 0.736 159.016327 0.253 159.02507 0.158 173.520798 0.124 173.525162 0.163 173.5289 0.113 227.014175 2.387 281.140045 0.091 414.993958 13.414 END IONS BEGIN IONS TITLE=CCMSLIB00010150100 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 INCHIAUX=MPIPASJGOJYODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150100 SCANS=20376 46.109058 0.284 46.11171 0.186 69.033218 0.128 69.044617 5.455 69.048981 0.103 69.051216 0.101 81.044556 0.72 82.052338 0.199 86.096306 0.117 89.038803 0.254 91.054108 0.449 98.999496 0.264 107.085403 0.385 117.069786 0.122 119.075447 0.089 119.085617 6.668 122.999626 2.268 124.007477 0.477 129.055069 0.082 132.960663 0.224 133.065231 0.12 135.080612 0.486 158.945648 0.623 158.951843 0.594 158.97644 100.0 159.000351 0.488 159.007721 0.736 159.016327 0.253 159.02507 0.158 173.520264 0.124 173.5289 0.113 227.014175 2.387 281.140045 0.091 414.993958 13.414 END IONS BEGIN IONS TITLE=CCMSLIB00010150101 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 INCHIAUX=MPIPASJGOJYODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150101 SCANS=20377 69.033218 0.128 69.04454 5.455 69.048981 0.103 69.051216 0.101 81.044556 0.72 82.052338 0.199 86.096138 0.107 89.038803 0.254 91.054108 0.449 98.999496 0.264 107.085403 0.385 117.069786 0.122 119.085548 4.199 122.999626 2.268 124.007477 0.477 132.960663 0.224 135.080688 0.143 158.945648 0.623 158.951843 0.594 158.976456 100.0 159.000351 0.488 159.007721 0.736 159.016327 0.253 159.02507 0.158 END IONS BEGIN IONS TITLE=CCMSLIB00010150102 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 INCHIAUX=MPIPASJGOJYODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150102 SCANS=20378 46.109058 2.12 46.111721 1.385 69.044708 11.084 119.075447 0.664 119.085686 48.699001 129.055069 0.609 133.06546 0.681 135.080734 2.464 158.976547 39.957001 173.520264 0.923 227.014359 7.925 281.140045 0.678 414.994263 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150103 PEPMASS=414.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 INCHIAUX=MPIPASJGOJYODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150103 SCANS=20379 46.109062 1.272 46.111694 0.777 69.044701 25.42 86.096466 0.78 119.085587 44.356998 133.065048 0.797 135.080505 3.234 158.976364 100.0 173.5289 0.75 227.014084 15.877 414.993469 59.958 END IONS BEGIN IONS TITLE=CCMSLIB00010150104 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Derazantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 INCHIAUX=KPJDVVCDVBFRMU-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150104 SCANS=20380 42.462166 1.429 42.464077 1.909 43.796909 0.675 51.023003 0.647 52.139053 1.597 56.049183 25.496 58.0648 34.341 58.068375 1.398 59.048824 17.385 63.023003 0.796 65.038589 7.276 79.054237 1.421 81.06987 1.151 88.075233 74.205002 88.081497 1.993 91.054085 57.355 91.056747 1.17 95.049164 0.926 103.054268 0.904 104.049454 2.628 106.065109 6.094 107.072945 4.843 108.080795 1.746 109.044838 3.107 109.064774 0.993 115.054268 1.538 116.049431 0.667 117.05732 3.061 118.064964 2.608 119.073074 0.961 128.049606 1.106 129.044769 0.707 130.065308 0.758 133.075943 1.232 140.049561 1.411 141.057419 0.64 142.065201 1.364 145.064819 1.11 145.075638 1.965 146.052689 0.971 146.060303 0.682 147.055359 1.521 147.060425 0.906 149.703674 0.876 149.709412 0.927 149.713516 3.037 149.715652 4.394 149.718674 2.306 149.722046 0.953 149.72493 0.949 149.729324 0.877 154.065018 1.512 155.060455 2.141 156.068207 0.616 161.10701 3.492 162.071472 0.893 168.068405 1.004 169.075928 5.019 170.060074 0.666 172.055969 0.829 173.52211 1.967 173.524261 2.595 173.527237 0.688 179.060501 1.718 181.076248 1.205 183.091995 1.66 185.038712 0.856 187.054474 1.132 188.049591 0.697 195.07933 0.814 196.086945 1.224 202.077972 3.798 203.085663 5.014 209.076523 0.712 210.079178 1.111 211.07962 0.733 214.065445 1.109 218.09668 0.586 220.068619 1.343 221.076462 3.345 222.084351 0.898 223.091934 1.127 227.073441 1.15 228.081055 1.465 229.076324 1.099 230.096817 1.228 233.076431 9.316 234.071838 0.82 234.084229 3.597 235.066849 1.479 235.079437 1.022 236.074692 1.593 236.087448 0.697 238.065414 1.112 238.103012 1.1 239.061005 0.718 239.08136 3.819 240.068604 0.825 240.081268 1.182 241.076691 1.017 241.089096 0.7 242.08429 2.046 243.091888 1.419 245.063797 0.798 245.107666 0.841 248.087158 6.46 249.094833 0.904 250.102936 2.038 253.076584 1.129 255.091934 3.667 256.08725 2.335 257.091492 1.653 257.09494 0.89 257.107605 0.945 258.071594 2.643 258.102905 2.116 259.12326 2.178 263.098175 0.965 269.095428 1.067 270.102997 1.782 271.11084 1.73 272.118622 14.357 273.083282 0.664 273.126282 2.057 274.090515 0.9 275.098206 1.458 276.08255 0.691 277.11377 3.186 282.103149 3.436 283.11087 5.8 284.118469 4.482 286.134369 9.863 290.109039 0.931 293.108765 4.533 296.118988 0.934 298.134216 2.665 304.124969 3.475 355.161255 1.442 358.13385 0.603 366.140167 3.779 377.133514 0.594 378.140717 5.855 379.148132 18.681999 380.155762 1.652 381.163757 0.944 382.171448 100.0 392.15564 1.807 394.171539 49.618 437.213593 2.563 469.240295 68.515999 END IONS BEGIN IONS TITLE=CCMSLIB00010150105 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Derazantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 INCHIAUX=KPJDVVCDVBFRMU-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150105 SCANS=20381 42.462166 1.429 42.464382 1.909 52.139053 1.597 56.049183 25.496 58.0648 34.341 58.068375 1.398 59.048824 17.385 88.075233 74.205002 88.081497 1.993 91.053764 34.875 118.064659 2.171 145.075272 1.965 161.10701 3.492 169.075516 4.187 173.525513 2.504 203.085388 2.413 233.076523 1.856 239.08136 3.819 248.086411 1.718 250.102936 2.038 257.091492 1.653 272.118378 6.925 273.12616 2.057 277.113708 3.186 284.118195 4.452 286.134491 3.558 293.108704 4.533 298.134064 2.665 304.125061 3.475 355.162292 1.442 378.142548 1.403 379.148285 18.681999 382.171448 100.0 392.155365 1.807 394.17157 49.618 437.213593 2.563 469.240295 68.515999 END IONS BEGIN IONS TITLE=CCMSLIB00010150106 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Derazantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 INCHIAUX=KPJDVVCDVBFRMU-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150106 SCANS=20382 56.049183 41.071999 58.064793 55.320999 58.068375 2.252 59.04882 28.006001 88.075233 100.0 88.081497 2.49 91.053764 56.181999 118.064659 3.498 145.075272 3.166 169.075516 6.745 173.526154 2.768 203.085388 3.886 233.076523 2.99 239.081589 3.417 248.086411 2.767 250.102936 3.283 272.118378 11.155 273.12616 3.314 277.113708 5.133 284.118195 7.172 286.134491 5.732 293.108704 7.303 298.134064 4.293 304.125061 5.598 355.162292 2.322 378.142548 2.26 379.148285 29.997999 382.171417 59.324001 392.155365 2.91 394.17157 32.473999 END IONS BEGIN IONS TITLE=CCMSLIB00010150107 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Derazantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 INCHIAUX=KPJDVVCDVBFRMU-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150107 SCANS=20383 52.139053 2.331 88.075287 4.875 257.091492 2.412 382.171539 19.643999 394.172058 6.722 437.213104 3.741 469.240295 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150108 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Derazantinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 INCHIAUX=KPJDVVCDVBFRMU-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150108 SCANS=20384 42.462166 1.429 42.464382 1.909 56.049179 11.566 58.064812 22.118999 59.048828 6.59 88.075233 74.205002 88.081497 1.993 91.053772 7.828 161.10701 3.492 173.525085 2.504 239.081223 3.819 379.148285 18.681999 382.171448 100.0 394.171509 49.618 437.214264 1.895 END IONS BEGIN IONS TITLE=CCMSLIB00010150109 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150109 SCANS=20385 42.03389 0.45 51.022968 0.71 53.038628 0.422 55.017918 0.424 70.028641 0.941 76.030685 0.424 77.038559 1.171 80.049492 1.019 84.080673 3.232 91.054199 1.846 92.049484 0.387 95.049141 5.163 102.046432 1.394 103.054207 3.535 104.049461 0.537 104.062073 0.397 105.044754 1.227 107.060204 1.326 112.111984 5.227 115.054298 1.361 116.062035 0.37 118.041321 7.166 118.052467 0.301 119.048958 1.665 119.060448 1.233 122.059975 0.332 129.033615 0.732 130.041321 13.897 131.049042 23.58 131.051636 0.265 132.056961 5.049 133.039673 0.232 134.047531 0.639 135.055313 0.427 136.039474 0.25 139.054321 0.289 141.069962 0.305 144.056915 7.228 145.064896 0.293 146.036346 0.606 146.047577 0.401 147.043991 6.063 147.055313 2.362 149.034576 0.419 149.051056 0.233 149.703506 0.313 149.706589 0.46 149.709869 0.305 149.712219 0.377 149.713837 1.643 149.716248 1.889 149.719208 0.521 149.725403 0.381 149.729034 0.324 149.732239 0.302 150.046478 0.911 152.062363 0.251 154.065125 0.476 155.04921 0.865 157.064575 1.363 159.044128 0.494 159.055313 0.298 160.051636 3.492 162.031296 1.776 163.050186 2.919 165.069962 0.328 166.065323 0.477 167.041946 0.304 167.073074 0.472 168.080917 0.433 169.065155 0.421 170.060318 0.293 171.044174 0.849 171.055176 0.304 172.075806 0.325 173.518539 0.842 173.521515 0.509 173.524368 0.974 173.526642 0.923 175.066498 0.463 178.065216 0.414 179.073257 0.251 182.060226 0.243 183.043671 0.579 190.065231 0.282 191.073151 0.384 192.080933 0.539 193.076141 0.371 193.088638 0.276 194.060349 0.429 194.084 0.352 194.096802 0.243 195.068192 0.311 195.092194 0.297 196.063263 0.295 196.075836 0.807 197.059845 0.221 199.039398 0.255 199.047256 2.024 199.066864 0.466 204.080978 0.48 205.076416 0.328 206.060532 0.305 207.068329 0.538 209.070908 0.308 210.078964 0.237 216.068542 0.518 217.076462 0.517 218.084198 0.851 219.091858 0.729 220.07605 1.019 221.071213 2.528 222.055298 1.494 222.079025 1.612 222.09166 0.443 223.086929 1.78 224.070587 0.29 225.046005 0.254 235.063034 0.727 235.087082 0.964 236.094772 0.698 237.066299 0.642 237.102493 0.815 245.071304 0.417 246.079285 0.269 247.086624 1.512 248.071045 0.543 249.066101 0.957 250.074982 2.667 250.086487 1.255 251.081619 2.879 263.081787 1.038 264.089661 0.309 265.097321 4.231 267.073944 0.569 275.08197 1.709 277.061859 0.717 278.069 1.136 287.079529 1.412 291.077698 0.706 292.084991 0.223 293.07254 1.015 293.092407 100.0 293.111725 0.334 293.168671 0.623 295.068207 0.817 296.075684 0.609 315.074493 1.394 411.125671 0.397 419.11557 0.797 439.120453 1.76 457.129639 0.635 459.126556 7.495 479.132599 9.835 END IONS BEGIN IONS TITLE=CCMSLIB00010150110 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150110 SCANS=20386 70.028465 0.522 84.080383 0.796 107.059845 0.612 112.111801 2.116 119.048676 1.238 130.041 1.266 131.048798 16.757999 132.056564 0.763 144.056671 3.21 147.043716 2.046 147.055435 0.696 157.064102 0.898 160.051407 3.492 163.049927 1.48 173.518539 0.842 173.526947 0.923 175.066498 0.463 183.04335 0.579 199.047256 2.024 199.067139 0.44 218.084 0.851 222.055206 0.512 223.087006 1.19 237.066391 0.642 237.102539 0.815 247.086456 1.512 249.066101 0.445 250.075821 2.667 251.081558 2.879 263.081665 1.038 265.097321 4.231 267.074585 0.483 275.081909 1.709 277.062744 0.717 278.069 1.136 287.079529 1.412 291.077698 0.706 293.092407 100.0 293.168671 0.623 295.068024 0.817 296.075684 0.609 315.074493 1.394 419.116394 0.797 439.120605 1.676 457.129639 0.635 459.126526 7.495 479.132599 9.835 END IONS BEGIN IONS TITLE=CCMSLIB00010150111 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150111 SCANS=20387 70.028465 0.549 84.080383 0.837 107.059845 0.644 112.111954 1.894 119.048676 1.302 130.041 1.332 131.048798 17.632 132.056564 0.803 144.056671 3.377 147.043716 2.153 147.055435 0.732 157.064102 0.945 160.051407 3.674 163.049927 1.557 173.526093 0.929 175.066498 0.487 183.04335 0.61 199.047256 2.13 199.067139 0.462 218.084 0.895 222.055206 0.538 223.087006 1.252 237.066391 0.675 237.102539 0.858 247.086456 1.591 249.066101 0.468 250.075821 2.806 251.081558 3.03 263.081665 1.092 265.097321 4.452 267.074585 0.508 275.081604 1.798 277.062744 0.755 278.069 1.195 287.079529 1.486 291.077698 0.743 293.092468 100.0 293.168884 0.578 295.068024 0.86 296.075684 0.641 315.074493 1.467 END IONS BEGIN IONS TITLE=CCMSLIB00010150112 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150112 SCANS=20388 112.111664 2.116 173.519073 0.842 173.527191 0.882 275.082886 0.507 293.092316 100.0 293.168457 0.623 419.116394 0.797 439.120911 1.676 457.129639 0.635 459.126648 4.884 479.132812 2.998 END IONS BEGIN IONS TITLE=CCMSLIB00010150113 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150113 SCANS=20389 112.111832 1.362 173.517807 1.059 173.527527 1.606 293.092468 100.0 439.119934 1.258 459.126434 13.041 479.132538 17.114 END IONS BEGIN IONS TITLE=CCMSLIB00010150114 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150114 SCANS=20390 70.028465 0.549 107.059845 0.644 119.048676 1.302 130.041 1.332 131.048767 17.632 132.056564 0.803 144.056671 3.377 147.043716 2.153 147.055435 0.732 157.064102 0.945 160.051407 3.674 163.049927 1.557 173.526093 0.929 175.066498 0.487 183.04335 0.61 199.047256 2.13 199.067139 0.462 218.084 0.895 222.055206 0.538 223.087006 1.252 237.066391 0.675 237.102539 0.858 247.086456 1.591 249.066101 0.468 250.075821 2.806 251.081558 3.03 263.081665 1.092 265.097321 4.452 267.074585 0.508 275.081604 1.798 277.062744 0.755 278.069 1.195 287.079529 1.486 291.077698 0.743 293.092438 100.0 293.168884 0.578 295.068024 0.86 296.075684 0.641 315.074493 1.467 END IONS BEGIN IONS TITLE=CCMSLIB00010150115 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150115 SCANS=20391 173.527191 0.882 275.082886 0.507 293.092316 100.0 293.168457 0.623 419.116394 0.797 439.120911 1.676 457.129639 0.635 459.126648 4.884 479.132812 2.998 END IONS BEGIN IONS TITLE=CCMSLIB00010150116 PEPMASS=479.133 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=MCE-DRUG NAME=lifirafenib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 INCHIAUX=NGFFVZQXSRKHBM-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150116 SCANS=20392 173.517807 1.059 293.092438 100.0 439.119934 1.258 459.126434 13.041 479.132568 17.114 END IONS BEGIN IONS TITLE=CCMSLIB00010150117 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150117 SCANS=20393 41.038677 0.119 42.033897 0.916 43.017799 8.856 43.020996 0.203 44.013168 0.884 51.022972 0.268 52.018272 0.085 53.002258 0.217 53.038628 0.516 54.010075 0.211 54.033875 0.341 55.017899 0.219 55.054272 0.966 56.049522 0.136 61.010452 0.413 63.022934 0.133 65.038567 65.489998 65.041229 0.515 65.044571 0.357 66.033852 0.113 66.046402 1.754 67.041649 2.391 67.054169 0.655 69.033546 0.078 70.028763 0.16 78.03373 0.239 78.997002 0.115 80.049469 3.982 81.057281 0.715 82.041298 0.149 82.065071 3.682 83.049171 0.385 91.0541 0.222 92.049454 8.717 92.052147 0.122 93.026749 0.155 93.03347 10.457 93.036255 0.15 93.051041 0.159 93.057274 5.79 94.041367 0.312 94.064957 0.496 95.048973 0.311 96.044205 1.422 97.007423 0.512 101.002914 0.259 108.044388 0.256 109.052223 3.267 110.048271 0.094 110.055656 0.397 110.057671 0.393 110.060028 100.0 110.064079 0.934 110.067329 0.855 110.070793 0.082 110.073692 0.746 110.077606 0.559 111.04406 17.541 111.047958 0.192 111.051964 0.19 121.039627 1.997 134.060043 1.047 137.083862 0.168 138.091324 24.129 138.093796 0.1 138.1008 0.44 139.075363 0.279 149.034744 0.761 149.714676 0.175 149.716827 0.214 152.070618 3.804 157.010712 0.599 162.091461 1.141 180.064423 0.503 180.073502 0.35 180.102188 76.303001 180.139481 0.511 180.149841 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010150118 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150118 SCANS=20394 42.03381 0.36 43.017784 11.606 43.020996 0.266 55.054211 0.318 61.010349 0.541 65.038429 26.837 65.042282 0.619 65.044571 0.468 67.041473 0.684 67.054062 0.859 78.033707 0.313 80.049316 0.806 81.057121 0.594 82.064934 4.826 91.053963 0.276 92.049301 11.424 93.026749 0.203 93.03334 11.047 93.051041 0.208 93.057137 5.45 94.064934 0.65 95.048965 0.408 96.044205 1.863 97.007423 0.671 101.002914 0.339 108.044174 0.237 109.052116 3.157 110.059906 86.114998 110.06765 1.121 110.073692 0.977 110.077606 0.733 111.043953 14.283 111.051964 0.249 121.039551 2.618 134.060043 1.372 137.083862 0.221 138.091309 31.622 138.1008 0.576 139.075363 0.366 149.034744 0.997 152.070633 4.986 157.010712 0.785 162.091461 1.496 180.064423 0.659 180.073502 0.458 180.102188 100.0 180.139481 0.67 180.149841 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010150119 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150119 SCANS=20395 43.017658 4.705 61.01033 5.803 93.056976 2.66 110.059807 100.0 111.043938 4.188 121.039261 4.359 138.091187 69.192001 152.070465 9.444 157.010757 3.969 162.091187 3.656 180.102066 48.792999 END IONS BEGIN IONS TITLE=CCMSLIB00010150120 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150120 SCANS=20396 42.03381 0.863 43.017784 27.795 43.020981 0.636 55.054211 0.763 65.038422 64.269997 65.042282 1.483 65.044571 1.12 67.041473 1.638 67.054077 2.056 78.033707 0.75 80.049316 1.929 81.057121 1.423 82.064934 11.556 91.053917 0.661 92.049286 27.358 93.033325 26.455 93.057129 13.053 94.064957 1.131 95.048973 0.976 96.04422 4.462 97.007423 1.607 108.04406 0.539 109.052094 7.559 110.059898 100.0 110.067627 1.399 110.077667 0.863 111.043953 34.205002 111.051964 0.596 121.039536 4.999 134.060074 1.527 138.091385 2.933 152.070618 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010150121 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150121 SCANS=20397 43.017822 0.781 61.010403 0.218 92.049339 0.249 93.057198 0.23 101.002914 0.339 109.05233 0.466 110.059929 15.995 111.044044 0.739 121.039635 1.937 134.06041 0.296 137.083725 0.221 138.091324 31.622 138.100723 0.576 139.075363 0.366 149.034744 0.997 152.070663 4.986 157.010696 0.785 162.091446 1.496 180.064423 0.659 180.073502 0.458 180.102188 100.0 180.139481 0.67 180.149841 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010150122 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150122 SCANS=20398 43.017788 9.632 43.021011 0.252 65.038452 7.083 67.054039 0.511 82.064941 3.418 91.054031 0.232 92.049324 8.37 93.026749 0.236 93.033356 8.188 93.051041 0.242 93.057144 4.22 94.064911 0.755 95.04895 0.255 96.044182 1.047 108.044281 0.275 109.052109 3.054 110.059914 100.0 110.067657 1.301 110.073692 1.135 110.077576 0.851 111.043953 10.634 121.039543 3.04 134.059952 1.593 137.084 0.229 138.091324 14.369 138.101028 0.244 152.070602 1.974 162.091568 0.989 180.102249 2.4 END IONS BEGIN IONS TITLE=CCMSLIB00010150123 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150123 SCANS=20399 42.03381 0.863 43.017784 27.795 43.020981 0.636 55.054211 0.763 65.038422 64.269997 65.042282 1.483 65.044571 1.12 65.046555 0.69 67.041473 1.638 67.054077 2.056 78.033707 0.75 80.049316 1.929 81.057121 1.423 82.064934 11.556 91.053917 0.661 92.049286 27.358 93.033333 26.455 93.057129 13.053 94.064957 1.131 95.048973 0.976 96.04422 4.462 108.04406 0.539 109.052109 7.559 110.059898 100.0 110.067627 1.399 110.077667 0.863 111.043953 34.205002 111.051964 0.596 121.039513 4.999 134.060074 1.527 138.091385 2.933 152.070618 0.489 END IONS BEGIN IONS TITLE=CCMSLIB00010150124 PEPMASS=180.102 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=MCE-DRUG NAME=phenacetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150124 SCANS=20400 43.017822 0.781 92.049339 0.249 93.057198 0.23 101.002914 0.339 109.05233 0.466 110.059952 15.995 111.044044 0.739 121.039635 1.937 134.06041 0.296 137.083725 0.221 138.091339 31.622 138.100723 0.576 139.075363 0.366 149.034744 0.997 152.070709 4.986 162.091537 1.496 180.064423 0.659 180.073502 0.458 180.102203 100.0 180.139481 0.67 180.149841 0.232 END IONS BEGIN IONS TITLE=CCMSLIB00010150125 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=MCE-DRUG NAME=Oxolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCc1nc(-c2ccccc2)no1 INCHI=InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 INCHIAUX=IDCHQQSVJAAUQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150125 SCANS=20401 42.034229 0.091 56.049488 0.074 58.061272 0.082 58.065002 12.226 58.070175 0.267 86.096153 100.0 86.101952 2.072 86.105629 1.775 86.108292 0.94 86.111908 0.435 86.115547 0.197 86.118927 0.132 86.122414 0.078 149.718781 0.086 173.524704 0.056 246.160706 6.558 END IONS BEGIN IONS TITLE=CCMSLIB00010150126 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=MCE-DRUG NAME=Oxolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCc1nc(-c2ccccc2)no1 INCHI=InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 INCHIAUX=IDCHQQSVJAAUQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150126 SCANS=20402 42.034229 0.093 56.049488 0.093 58.061272 0.104 58.065002 15.439 58.068432 0.332 58.070175 0.338 58.071789 0.151 86.096207 100.0 86.101837 1.249 86.105743 1.683 86.108376 0.909 86.111847 0.411 86.115631 0.205 86.122635 0.098 149.718781 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010150127 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=MCE-DRUG NAME=Oxolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCc1nc(-c2ccccc2)no1 INCHI=InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 INCHIAUX=IDCHQQSVJAAUQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150127 SCANS=20403 42.034237 0.087 58.064926 0.348 86.096069 100.0 86.102112 2.167 86.105461 1.856 86.108246 0.983 86.11187 0.456 86.115387 0.194 86.118889 0.129 86.122177 0.074 173.524704 0.058 246.16066 6.861 END IONS BEGIN IONS TITLE=CCMSLIB00010150128 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=MCE-DRUG NAME=Oxolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCc1nc(-c2ccccc2)no1 INCHI=InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 INCHIAUX=IDCHQQSVJAAUQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150128 SCANS=20404 42.034218 0.091 58.065018 0.541 86.096199 100.0 86.101799 1.346 86.105728 1.541 86.108276 0.921 86.112015 0.374 86.115631 0.197 86.118965 0.132 246.160919 1.34 END IONS BEGIN IONS TITLE=CCMSLIB00010150129 PEPMASS=338.211 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=MCE-DRUG NAME=danazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150129 SCANS=20405 42.033852 3.226 43.017876 0.445 44.049503 1.278 44.979366 0.223 50.015163 0.653 51.022968 18.305 52.018219 0.576 53.038509 0.305 55.017677 0.303 55.0541 0.382 56.049438 0.869 58.02869 1.111 63.022949 0.101 65.038589 0.338 67.041656 0.355 67.054031 1.155 68.049248 0.208 69.033295 0.209 70.028641 1.81 70.065041 1.957 70.994896 2.034 74.015175 0.096 76.030785 0.173 77.038574 0.535 78.033813 17.417 78.03643 0.163 78.046387 0.267 79.020966 0.459 79.054039 2.494 80.049332 0.419 81.033257 0.283 81.069756 1.185 82.064758 0.322 84.002594 0.268 84.044304 1.162 86.989731 0.397 87.022957 0.122 89.038513 0.128 91.054092 4.249 92.049377 0.278 93.069771 2.715 94.05246 0.637 94.065056 1.079 95.049088 0.68 95.060341 100.0 95.063271 0.633 95.066666 1.892 95.07132 1.238 95.074463 0.927 95.078529 0.338 95.085342 0.705 96.040718 0.236 96.044342 43.255001 96.047348 0.579 96.050804 0.454 96.055367 0.521 96.063629 0.532 96.080727 0.206 97.01046 0.226 98.015129 0.178 98.048653 0.108 102.046394 0.43 102.966896 0.51 103.054161 0.647 105.044647 0.775 105.069771 3.286 106.065048 1.281 107.049095 0.193 107.060417 0.53 107.085411 0.861 108.080681 0.567 109.010811 0.24 109.06485 0.384 109.101013 0.486 110.060005 0.427 110.989891 1.42 114.966972 2.254 115.054184 1.144 116.062004 0.328 116.982666 1.151 117.069786 1.706 119.049843 0.19 119.085556 1.694 120.044395 1.011 120.05481 0.195 120.080765 3.568 121.019157 0.508 121.023209 0.305 121.039619 85.771004 121.041878 0.612 121.044807 0.387 121.047714 1.307 121.055458 0.748 121.060982 0.82 121.064835 2.357 121.088593 0.274 121.101273 0.386 122.043198 0.342 122.060013 0.554 122.096573 0.565 123.055267 1.575 123.067307 0.257 124.075661 0.368 126.046402 0.216 127.054314 0.163 128.062042 1.642 129.069824 1.781 130.064987 0.236 130.07753 0.266 130.96196 1.754 131.085541 2.052 132.056976 0.097 132.081146 0.261 133.052246 0.098 133.064651 0.241 133.101227 0.47 134.059998 0.31 134.096375 0.501 135.055511 0.252 135.080551 0.337 136.022003 0.209 136.075546 0.256 136.087021 0.562 137.954498 0.477 139.054214 0.121 141.069748 1.041 142.07782 1.112 142.962097 5.628 143.073471 0.203 143.085632 1.679 143.993744 2.398 144.081009 0.29 144.978058 0.322 145.064957 0.392 145.101273 0.865 146.096664 0.387 147.080597 1.056 147.117111 0.259 148.050797 0.82 148.075775 3.955 149.034653 0.583 149.058334 0.597 149.083359 0.241 149.689453 0.092 149.699646 0.109 149.703232 0.203 149.706894 0.26 149.71051 0.308 149.714645 0.507 149.717529 0.378 149.721771 0.402 149.725357 0.271 149.728989 0.208 149.732666 0.139 149.739426 0.105 150.046448 0.456 150.091599 0.461 151.05426 0.122 152.062119 1.641 153.070007 0.439 154.032227 3.749 154.07785 0.553 155.085556 1.471 155.993484 0.242 156.093613 0.394 157.101364 1.167 158.09639 0.186 158.957062 5.939 159.080841 0.318 159.117203 0.539 160.112366 0.384 161.095764 0.295 162.066406 11.269 162.0914 0.369 163.054276 0.452 163.073929 0.83 164.062149 0.412 164.082016 27.761999 165.070038 1.642 166.078232 0.341 167.086044 0.679 167.957672 0.327 168.093781 0.302 169.10141 0.869 169.973221 2.917 170.957565 0.256 171.117401 0.716 171.9888 0.404 173.096298 0.325 173.519562 0.212 173.524841 0.258 173.528549 0.258 174.128693 0.204 174.952087 0.623 178.078613 0.277 179.085815 0.55 180.011719 0.217 180.077209 0.451 180.093872 0.29 181.101715 0.477 181.944031 0.403 183.116943 0.451 184.112381 0.232 185.09642 0.43 185.132935 0.347 188.045837 0.402 189.070145 0.188 191.085999 0.261 192.093796 0.455 193.101639 0.41 195.11702 0.453 197.132935 0.213 199.112244 0.211 199.953339 0.194 199.956741 0.196 199.983719 6.649 200.062271 0.358 201.070053 0.157 202.077896 0.893 203.026871 0.212 203.085876 0.336 204.093414 0.226 205.102188 0.357 207.117203 0.377 209.133301 0.386 211.112656 0.192 215.978668 0.85 217.10199 0.239 217.993973 0.379 219.117737 0.295 221.133087 0.279 225.164474 0.326 233.133087 0.308 235.001068 0.217 242.190308 0.203 253.158325 0.258 270.185699 0.352 274.06543 0.755 275.180786 0.275 292.206268 0.267 293.189697 0.239 296.16571 0.206 296.200775 0.196 302.006989 0.285 310.21701 1.834 320.015045 0.197 320.199371 0.263 338.027222 11.513 338.212036 24.978001 END IONS BEGIN IONS TITLE=CCMSLIB00010150130 PEPMASS=338.211 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=MCE-DRUG NAME=danazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150130 SCANS=20406 42.033817 3.226 43.01786 0.445 44.049461 0.968 44.979286 0.223 50.015171 0.196 51.02285 1.097 53.038464 0.305 55.017677 0.303 55.0541 0.382 56.049438 0.869 58.028667 1.111 67.054008 1.155 68.049248 0.208 69.033295 0.209 70.028641 1.81 70.065041 1.957 70.994797 2.034 77.038658 0.268 78.033775 3.418 79.020966 0.459 79.054031 2.494 80.04924 0.419 81.033257 0.283 81.069756 1.185 82.064758 0.322 84.002594 0.268 84.044304 1.162 86.989708 0.397 91.054039 4.249 92.049278 0.278 93.069733 2.715 94.052345 0.637 94.065033 1.079 95.04895 0.68 95.060326 100.0 95.066704 1.892 95.07132 1.238 95.074463 0.927 95.078529 0.338 95.085258 0.705 96.044205 34.608002 96.050804 0.454 96.055367 0.521 96.063629 0.532 96.080727 0.206 97.01046 0.226 102.96685 0.51 103.054138 0.647 105.044601 0.775 105.069771 3.286 106.065041 1.281 107.049095 0.193 107.060448 0.53 107.085411 0.861 108.080681 0.567 109.010811 0.24 109.06485 0.384 109.101013 0.486 110.060005 0.427 110.989883 1.42 114.966934 2.254 115.054192 1.144 116.062004 0.328 116.982658 1.151 117.069786 1.706 119.049843 0.19 119.085556 1.694 120.044411 1.011 120.05481 0.195 120.08075 3.568 121.019157 0.508 121.023209 0.305 121.039627 85.771004 121.047714 1.307 121.055458 0.748 121.060982 0.82 121.064896 2.357 121.088593 0.274 121.101273 0.386 122.043198 0.342 122.060013 0.554 122.096573 0.565 123.055283 1.235 123.067307 0.257 124.075661 0.368 128.062073 1.166 129.069824 1.781 130.064865 0.236 130.07753 0.266 130.961945 1.754 131.085541 2.052 132.081146 0.261 133.064651 0.241 133.101227 0.47 134.059998 0.31 134.096375 0.501 135.05571 0.246 135.080551 0.337 136.022003 0.209 136.075546 0.256 136.087128 0.552 137.954498 0.477 141.069748 1.041 142.07782 1.112 142.962112 5.628 143.073471 0.203 143.085632 1.679 143.993774 2.398 144.081009 0.29 144.978058 0.322 145.064957 0.392 145.101273 0.865 146.096664 0.387 147.080612 1.056 147.117279 0.259 148.050903 0.82 148.07579 3.955 149.034653 0.583 149.058319 0.597 149.083359 0.241 150.091599 0.461 153.070099 0.423 154.032227 3.749 154.07785 0.553 155.085556 1.471 155.993484 0.242 156.093613 0.394 157.101364 1.167 158.09639 0.186 158.957077 5.939 159.080841 0.318 159.117203 0.539 160.112366 0.384 161.095657 0.295 162.066422 11.269 162.0914 0.369 163.073929 0.83 164.082047 27.761999 165.070435 0.525 166.078232 0.341 167.086044 0.679 167.957672 0.327 168.093781 0.302 169.10141 0.869 169.973221 2.917 170.957565 0.256 171.117401 0.716 171.9888 0.404 173.096298 0.325 173.519562 0.212 173.525909 0.237 173.528549 0.258 174.128693 0.204 174.952087 0.623 178.078613 0.277 179.085815 0.55 180.011719 0.217 180.077209 0.451 180.093872 0.29 181.101715 0.477 181.944031 0.403 183.116943 0.451 184.112381 0.232 185.09642 0.43 185.132935 0.347 188.045837 0.402 191.085999 0.261 192.093796 0.455 193.101639 0.41 195.11702 0.453 197.132935 0.213 199.112244 0.211 199.953339 0.194 199.956741 0.196 199.983734 6.649 203.026871 0.212 203.085922 0.336 204.093414 0.226 205.102188 0.357 207.117203 0.377 209.133301 0.386 211.112656 0.192 215.978668 0.85 217.10199 0.239 217.993973 0.379 219.117737 0.295 221.133087 0.279 225.164474 0.326 233.133087 0.308 235.001068 0.217 242.190308 0.203 253.158325 0.258 270.185699 0.352 274.06543 0.755 275.180786 0.275 292.206268 0.267 293.189697 0.239 296.16571 0.206 296.200775 0.196 302.006989 0.285 310.21701 1.834 320.015045 0.197 320.199371 0.263 338.027222 11.513 338.212036 24.978001 END IONS BEGIN IONS TITLE=CCMSLIB00010150131 PEPMASS=338.211 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=MCE-DRUG NAME=danazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150131 SCANS=20407 42.033749 3.483 43.017784 0.481 44.049389 1.045 44.979286 0.241 50.015171 0.211 51.02285 1.184 53.038464 0.33 55.017677 0.328 55.0541 0.413 56.049374 0.939 58.028618 1.199 67.054008 1.247 68.049248 0.224 69.033295 0.226 70.028511 1.954 70.064941 2.113 70.994797 2.197 77.038658 0.289 78.033684 3.69 79.020966 0.495 79.053986 2.692 80.04924 0.453 81.033257 0.306 81.069695 1.28 82.064758 0.348 84.002594 0.289 84.044167 1.255 86.989708 0.428 91.054031 4.587 92.049278 0.3 93.06971 2.932 94.052345 0.688 94.064957 1.165 95.04895 0.734 95.060181 100.0 95.066963 2.043 95.07093 1.337 95.074112 1.0 95.078453 0.365 95.085281 0.761 96.044182 37.367001 96.050804 0.49 96.055367 0.563 96.063469 0.574 96.080727 0.222 97.01046 0.244 102.96685 0.551 103.054138 0.699 105.044556 0.836 105.06974 3.548 106.064964 1.383 107.049095 0.208 107.060333 0.498 107.085327 0.93 108.080627 0.612 109.010811 0.26 109.06485 0.414 109.101013 0.525 110.059883 0.395 110.989777 1.534 114.966934 2.434 115.054192 1.235 116.062004 0.354 116.982651 1.242 117.069786 1.842 119.049843 0.205 119.08548 1.829 120.044365 1.092 120.05481 0.211 120.080704 3.853 121.039536 83.494003 121.048172 1.313 121.05542 0.808 121.064766 2.545 121.088593 0.296 121.101143 0.417 122.042877 0.302 122.059975 0.598 122.096519 0.61 123.055214 1.333 123.066414 0.204 124.07547 0.246 128.062073 1.259 129.069794 1.923 130.064865 0.255 130.07753 0.288 130.961945 1.894 131.085526 2.215 132.081146 0.282 133.064651 0.261 133.101135 0.507 134.059998 0.335 134.096375 0.541 135.080582 0.363 136.022125 0.225 136.07547 0.256 136.086761 0.216 137.954468 0.423 141.069748 1.124 142.07782 1.201 142.962082 6.077 143.073471 0.219 143.085541 1.812 143.993729 0.54 144.081009 0.313 145.064957 0.423 145.101257 0.934 146.096512 0.418 147.080612 1.14 148.050735 0.886 148.075745 3.365 149.058395 0.644 149.083359 0.26 150.091766 0.252 153.070099 0.457 154.07785 0.597 155.085617 1.588 155.993484 0.262 156.093613 0.425 157.101349 1.261 158.09639 0.201 158.957062 6.413 159.080658 0.344 159.117233 0.308 160.112366 0.415 162.066406 0.45 162.09137 0.362 164.082153 0.767 165.070435 0.567 166.078232 0.368 167.085968 0.733 167.957672 0.353 168.093781 0.327 169.101471 0.939 169.973267 2.426 171.117447 0.529 173.096222 0.351 173.519165 0.201 174.128693 0.22 174.952087 0.673 178.078613 0.3 179.085815 0.593 180.093872 0.313 181.101898 0.515 183.116867 0.427 184.112381 0.251 191.085999 0.282 192.093796 0.492 193.101532 0.442 195.11702 0.383 197.13266 0.23 203.026871 0.229 203.085922 0.363 204.093414 0.244 205.102188 0.386 215.978897 0.382 217.10199 0.258 219.117844 0.211 END IONS BEGIN IONS TITLE=CCMSLIB00010150132 PEPMASS=338.211 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=MCE-DRUG NAME=danazol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150132 SCANS=20408 42.033981 1.111 43.018028 0.204 44.049622 0.445 56.049557 0.501 58.028931 0.217 70.028763 1.556 70.06517 1.397 78.034187 0.451 79.054352 0.365 81.069916 0.466 84.044479 1.012 91.054199 0.384 93.069923 0.57 94.065285 0.335 95.06041 100.0 95.071526 0.966 95.0746 0.865 95.078514 0.335 95.08522 0.446 96.044418 2.547 96.063782 0.391 105.044731 0.246 105.069992 0.821 106.06543 0.257 107.060448 0.53 107.085564 0.452 108.080772 0.34 110.060104 0.427 110.990013 0.873 116.982681 0.388 117.069771 0.409 119.085747 0.839 120.044487 0.579 120.080917 1.547 121.01902 0.508 121.023209 0.305 121.03968 85.771004 121.055611 0.555 121.061211 0.82 121.065331 0.906 121.101463 0.267 122.043297 0.342 122.060059 0.521 122.096687 0.257 123.05542 0.659 123.067963 0.257 124.075783 0.368 129.069977 0.35 131.085632 0.94 133.101334 0.461 135.05571 0.246 135.080505 0.308 136.021881 0.199 136.075607 0.256 136.08725 0.552 137.95462 0.369 142.962189 2.419 143.085785 0.854 143.993805 2.398 144.978058 0.322 145.101303 0.731 146.096878 0.254 147.080627 0.508 147.117279 0.259 148.051544 0.225 148.075821 3.955 149.034622 0.583 149.058151 0.264 150.091507 0.461 154.032181 3.42 155.085419 0.479 157.101334 0.868 158.957077 3.922 159.08107 0.24 159.117188 0.539 161.095657 0.295 162.066406 11.269 162.091415 0.369 163.073746 0.83 164.082031 18.34 167.086212 0.335 169.101364 0.801 169.973145 2.917 170.957565 0.256 171.117279 0.716 171.9888 0.404 173.09639 0.302 173.52861 0.223 180.011719 0.217 180.077164 0.261 181.101425 0.319 181.944107 0.403 183.116898 0.451 185.09642 0.43 185.132935 0.347 188.04567 0.402 193.101791 0.296 195.117111 0.453 197.133224 0.193 199.112244 0.211 199.953339 0.194 199.983704 6.649 207.117203 0.377 209.133301 0.386 211.112656 0.192 215.978821 0.85 219.117676 0.295 221.133087 0.279 225.164474 0.326 233.133087 0.308 235.001068 0.217 242.190308 0.203 253.158325 0.258 270.185699 0.352 274.065979 0.234 275.180786 0.275 292.206268 0.267 293.189697 0.239 296.16571 0.206 296.200623 0.196 310.216888 1.834 320.199371 0.263 338.02655 0.912 338.211792 10.002 END IONS BEGIN IONS TITLE=CCMSLIB00010150133 PEPMASS=338.211 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=MCE-DRUG NAME=danazol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150133 SCANS=20409 42.034035 0.221 70.028732 0.697 70.06514 0.568 78.03437 0.267 84.044365 0.299 95.060379 100.0 95.066391 1.72 95.071663 0.942 95.074684 1.0 95.078644 0.318 96.044418 0.902 96.06369 0.389 105.069801 0.23 107.0606 0.388 110.989944 0.627 120.080704 0.394 121.019356 0.404 121.039665 71.783997 121.047287 1.448 121.05529 0.372 121.060661 0.66 121.065086 0.299 122.043449 0.252 136.087158 0.237 142.962112 0.808 143.08551 0.232 143.993683 0.622 148.075851 1.579 149.034714 0.413 154.032257 4.153 157.101486 0.322 158.957199 1.447 162.066437 10.164 163.074173 0.67 164.082062 30.753 169.101669 0.268 169.973312 1.31 171.117615 0.282 171.9888 0.289 173.519913 0.234 173.525909 0.263 180.077225 0.5 181.94397 0.426 183.117188 0.251 188.046005 0.431 195.116837 0.24 199.956741 0.217 199.983765 6.339 215.97789 0.31 217.993973 0.42 274.065247 0.837 296.200958 0.215 302.006989 0.315 310.217224 1.131 320.015045 0.219 338.027283 12.754 338.212128 27.669001 END IONS BEGIN IONS TITLE=CCMSLIB00010150134 PEPMASS=338.211 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=MCE-DRUG NAME=danazol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150134 SCANS=20410 70.028542 9.34 70.064926 10.292 84.044128 7.701 91.054016 8.688 93.069611 9.537 95.060173 100.0 96.044136 15.852 105.069557 13.829 119.085419 8.179 120.080635 17.702999 121.039497 93.259003 121.064583 13.226 131.085419 11.533 137.954422 15.066 143.085785 7.936 148.075607 23.941 155.085403 7.212 157.101334 9.939 158.956924 8.365 169.101135 7.843 173.528488 8.136 END IONS BEGIN IONS TITLE=CCMSLIB00010150135 PEPMASS=338.211 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=MCE-DRUG NAME=danazol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150135 SCANS=20411 42.033749 3.483 43.017784 0.481 44.049389 1.045 44.979286 0.241 50.015171 0.211 51.02285 1.184 53.038464 0.33 55.017677 0.328 55.0541 0.413 56.049343 0.939 58.028618 1.199 67.054008 1.247 68.049248 0.224 69.033295 0.226 70.028496 1.954 70.064919 2.113 70.994797 2.197 77.038658 0.289 78.033684 3.69 79.020981 0.495 79.053986 2.692 80.04924 0.453 81.033257 0.306 81.069664 1.28 82.064758 0.348 84.002594 0.289 84.044167 1.255 86.989708 0.428 91.054024 4.587 92.049278 0.3 93.06971 2.932 94.052345 0.688 94.064957 1.165 95.048912 0.734 95.060181 100.0 95.066963 2.043 95.07093 1.337 95.074112 1.0 95.078453 0.365 95.085281 0.761 96.044182 37.367001 96.050804 0.49 96.055367 0.563 96.063469 0.574 96.080727 0.222 97.01046 0.244 102.96685 0.551 103.054138 0.699 105.044556 0.836 105.069748 3.548 106.064964 1.383 107.049095 0.208 107.060333 0.498 107.085327 0.93 108.080627 0.612 109.010811 0.26 109.06485 0.414 109.101013 0.525 110.059883 0.395 110.989777 1.534 114.966934 2.434 115.054161 1.235 116.062004 0.354 116.982651 1.242 117.069786 1.842 119.049843 0.205 119.085533 1.829 120.044365 1.092 120.05481 0.211 120.080704 3.853 121.039536 83.494003 121.048172 1.313 121.05542 0.808 121.064766 2.545 121.088593 0.296 121.101143 0.417 122.042877 0.302 122.059975 0.598 122.096519 0.61 123.055214 1.333 123.066414 0.204 124.07547 0.246 128.062073 1.259 129.069778 1.923 130.064865 0.255 130.07753 0.288 130.961945 1.894 131.085526 2.215 132.081146 0.282 133.064651 0.261 133.101135 0.507 134.059998 0.335 134.096375 0.541 135.080582 0.363 136.022125 0.225 136.07547 0.256 136.086761 0.216 137.954483 0.423 141.069794 1.124 142.07782 1.201 142.962082 6.077 143.073471 0.219 143.085571 1.812 143.993729 0.54 144.081009 0.313 145.064957 0.423 145.101257 0.934 146.096512 0.418 147.080597 1.14 148.050735 0.886 148.075775 3.365 149.058395 0.644 149.083359 0.26 150.091766 0.252 153.070099 0.457 154.07785 0.597 155.085556 1.588 155.993484 0.262 156.093613 0.425 157.101364 1.261 158.09639 0.201 158.957062 6.413 159.080658 0.344 159.117233 0.308 160.112366 0.415 162.066406 0.45 162.09137 0.362 164.082153 0.767 165.070435 0.567 166.078232 0.368 167.085968 0.733 167.957672 0.353 168.093781 0.327 169.101471 0.939 169.973267 2.426 171.117447 0.529 173.096222 0.351 174.128693 0.22 174.952087 0.673 178.078613 0.3 179.085815 0.593 180.093872 0.313 181.101898 0.515 183.116867 0.427 184.112381 0.251 191.085999 0.282 192.093796 0.492 193.101532 0.442 195.11702 0.383 197.13266 0.23 203.026871 0.229 203.085922 0.363 204.093414 0.244 205.102188 0.386 215.978897 0.382 217.10199 0.258 219.117844 0.211 END IONS BEGIN IONS TITLE=CCMSLIB00010150136 PEPMASS=338.211 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=MCE-DRUG NAME=danazol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150136 SCANS=20412 42.034035 0.221 70.028732 0.697 70.06514 0.568 78.03437 0.267 84.044365 0.299 95.060394 100.0 95.066391 1.72 95.071663 0.942 95.074684 1.0 95.078644 0.318 96.044418 0.902 96.06369 0.389 105.069801 0.23 107.0606 0.388 110.989944 0.627 120.080704 0.394 121.019356 0.404 121.039688 71.783997 121.047287 1.448 121.05529 0.372 121.060661 0.66 121.065086 0.299 122.043449 0.252 136.087158 0.237 142.962112 0.808 143.08551 0.232 143.993683 0.622 148.075912 1.579 149.034714 0.413 154.032257 4.153 157.101486 0.322 158.957199 1.447 162.066467 10.164 163.074173 0.67 164.082077 30.753 169.101669 0.268 169.973312 1.31 171.117615 0.282 171.9888 0.289 173.525909 0.263 180.077225 0.5 181.944244 0.426 183.117188 0.251 188.046005 0.431 195.116837 0.24 199.956741 0.217 199.98381 6.339 215.97789 0.31 217.993973 0.42 274.065247 0.837 296.200958 0.215 302.006989 0.315 310.217468 1.131 320.015045 0.219 338.027283 12.754 338.212219 27.669001 END IONS BEGIN IONS TITLE=CCMSLIB00010150137 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150137 SCANS=20413 42.033878 1.2 44.049503 35.368 44.052704 0.372 45.13105 0.47 45.133606 0.722 53.013458 0.198 56.049507 0.697 58.06498 30.238001 58.070099 0.633 70.065018 0.707 72.08065 25.412001 72.087814 0.446 73.088402 1.151 74.096237 0.93 86.096214 3.002 98.096588 0.141 100.108147 0.503 100.111977 100.0 100.115097 1.285 100.118752 1.091 100.123573 0.671 100.127289 0.664 149.713043 0.241 149.715622 0.607 149.718292 0.377 150.046631 0.142 152.062073 0.552 163.054306 0.266 164.06221 0.179 165.06955 0.359 173.520233 0.363 173.523712 0.462 173.52565 0.379 173.5271 0.403 173.531128 0.283 176.062241 0.438 177.069977 0.291 178.077896 2.889 179.085739 0.224 187.054382 0.498 188.062256 0.266 189.070007 1.063 191.085953 0.302 199.030884 0.509 215.085663 0.137 219.080856 0.379 220.08876 0.161 226.077957 0.476 235.054214 0.158 237.070175 0.259 238.077652 0.141 239.085861 1.626 240.093674 0.285 241.101547 2.404 242.109253 0.439 248.062485 0.182 250.077972 0.956 251.085754 0.21 252.093689 1.714 253.101517 1.716 254.10936 1.434 255.080521 0.179 255.117416 0.185 263.085785 0.414 265.101776 0.142 269.132843 0.423 270.104187 0.368 279.116852 0.331 297.12793 1.312 298.135559 0.199 406.193573 35.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010150138 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150138 SCANS=20414 42.033791 0.441 44.049416 23.971001 44.052704 0.515 45.13105 0.651 45.133606 0.999 58.06498 41.879002 58.070099 0.877 70.064926 0.979 72.080566 35.194 72.087814 0.617 73.088402 1.594 74.096237 1.289 86.096214 4.158 100.111839 100.0 100.118828 1.51 100.123573 0.929 100.127289 0.92 165.06955 0.497 173.520233 0.503 173.523514 0.64 173.528152 0.558 173.531128 0.391 178.077911 2.693 191.086029 0.419 199.030884 0.705 219.080856 0.525 241.101685 1.409 242.109299 0.417 252.094696 0.582 253.101746 1.381 254.109589 0.982 269.132843 0.586 270.104187 0.51 279.116852 0.458 297.128082 1.817 406.193573 49.057999 END IONS BEGIN IONS TITLE=CCMSLIB00010150139 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150139 SCANS=20415 42.033791 0.918 44.049416 49.838001 44.052704 1.07 58.06498 87.07 58.070087 1.823 70.064926 2.036 72.080566 73.172997 72.087814 1.283 73.088333 1.317 74.096283 1.601 86.096222 5.451 100.111885 100.0 100.118507 1.327 100.123619 1.311 165.069809 1.032 173.523911 1.33 178.077911 5.599 191.086029 0.871 199.030899 1.465 219.080978 0.921 241.101486 2.93 252.094696 1.209 253.101761 2.872 254.109329 1.588 END IONS BEGIN IONS TITLE=CCMSLIB00010150140 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150140 SCANS=20416 45.13105 1.326 45.133606 2.037 58.064854 2.945 72.080406 2.256 86.096039 1.804 100.111649 76.357002 100.119675 1.314 100.123474 1.535 173.520233 1.025 173.527573 1.138 173.531128 0.798 297.127625 2.436 406.193573 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150141 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150141 SCANS=20417 44.049412 11.081 58.064983 30.735001 58.070122 0.536 72.080566 30.070999 73.088425 1.594 74.096214 1.289 86.096245 4.158 100.111885 100.0 100.118599 1.51 100.123619 0.929 100.127289 0.92 165.069229 0.4 173.523102 0.617 173.5289 0.433 178.077911 1.165 199.030853 0.579 219.08075 0.525 241.101913 1.144 242.109299 0.417 253.101715 0.562 254.109787 0.982 269.132843 0.586 270.104187 0.51 279.116852 0.458 297.128387 1.817 END IONS BEGIN IONS TITLE=CCMSLIB00010150142 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150142 SCANS=20418 42.033791 0.918 44.049416 49.838001 44.052704 1.07 58.06498 87.07 58.068455 1.436 58.070087 1.823 70.064926 2.036 72.080566 73.172997 72.087814 1.283 73.088333 1.317 74.096283 1.601 86.096222 5.451 100.111885 100.0 100.118507 1.327 100.123619 1.311 165.069809 1.032 173.524963 0.983 178.077896 5.599 191.086029 0.871 199.030899 1.465 219.080978 0.921 241.101486 2.93 252.094696 1.209 253.101761 2.872 254.109329 1.588 END IONS BEGIN IONS TITLE=CCMSLIB00010150143 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150143 SCANS=20419 45.13105 1.326 45.133606 2.037 58.064854 2.945 72.080406 2.256 86.096039 1.804 100.111633 76.357002 100.119675 1.314 100.123474 1.535 173.531128 0.798 297.127625 2.436 406.193481 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150144 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=MCE-DRUG NAME=Zuclomiphene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- INCHIAUX=GKIRPKYJQBWNGO-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150144 SCANS=20420 44.049408 11.081 58.06498 30.735001 58.068378 0.467 58.070122 0.536 72.080559 30.070999 73.088379 1.594 74.096214 1.289 86.09623 4.158 100.111877 100.0 100.1185 1.51 100.123619 0.929 100.127289 0.92 165.069229 0.4 173.523102 0.617 178.077911 1.165 199.030853 0.579 219.08075 0.525 241.101913 1.144 242.109299 0.417 253.101715 0.562 254.109787 0.982 269.132843 0.586 270.104187 0.51 279.116852 0.458 297.128387 1.817 END IONS BEGIN IONS TITLE=CCMSLIB00010150145 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tucidinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ INCHIAUX=SZMJVTADHFNAIS-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150145 SCANS=20421 50.015125 0.657 51.022945 24.351999 52.018215 0.126 52.03075 0.183 53.038586 0.648 57.069595 0.417 63.022884 0.359 65.038513 4.894 71.085159 0.573 75.022896 0.565 76.018143 0.17 77.038521 11.506 77.04055 0.204 78.033783 9.225 78.035828 0.149 78.046326 0.129 79.041588 0.418 79.054146 0.961 89.03849 5.613 90.046272 0.128 91.054138 0.227 92.049393 0.293 93.033379 0.756 95.049072 9.895 96.044334 9.918 102.033783 0.505 104.044708 0.239 104.049385 64.75 104.052567 0.82 104.054741 0.16 105.033356 4.339 105.044662 1.702 105.057182 2.553 106.06498 4.337 107.049034 0.283 111.043961 0.742 116.049416 0.392 117.057198 0.139 120.04438 0.422 121.02829 1.356 121.03949 0.857 122.059937 0.424 130.039886 0.321 131.060303 0.386 132.038406 0.617 132.044281 100.0 132.046555 1.286 132.048843 0.688 132.051895 0.296 132.06749 0.279 133.051987 0.703 134.059921 5.184 139.054214 0.233 140.049423 0.146 147.055359 0.1 149.023178 8.922 149.71579 0.569 149.718033 0.203 150.046265 0.317 152.061996 0.24 160.039246 0.156 165.069824 0.191 167.033844 0.582 167.072861 0.203 173.520309 0.249 173.523376 0.352 173.526413 0.303 191.073044 0.276 192.080673 0.418 193.088608 0.237 194.096573 0.263 195.091736 0.2 197.063477 0.205 210.058975 0.125 223.066696 0.627 223.086655 0.129 224.074478 0.991 225.082321 2.737 237.102585 0.208 265.09726 34.765999 265.163361 0.25 283.108002 0.285 373.145782 1.009 391.156769 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010150146 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tucidinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ INCHIAUX=SZMJVTADHFNAIS-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150146 SCANS=20422 57.069595 1.198 71.085159 1.648 89.038277 1.625 95.048805 1.167 104.049194 8.44 105.033188 7.053 105.057022 2.748 106.064812 5.392 132.044144 90.399002 132.06749 0.802 133.051834 1.667 134.05983 8.978 149.022995 8.76 149.71553 1.015 167.033844 1.675 173.520309 0.717 173.526306 0.871 192.080536 0.645 194.096695 0.631 225.08223 2.859 265.09726 100.0 265.163361 0.719 283.108002 0.82 373.145782 2.902 391.156769 1.734 END IONS BEGIN IONS TITLE=CCMSLIB00010150147 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tucidinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ INCHIAUX=SZMJVTADHFNAIS-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150147 SCANS=20423 57.069649 1.3 71.085388 0.771 89.038277 1.798 95.048805 1.291 104.049194 9.336 105.033203 7.802 105.057022 3.04 106.064812 5.965 132.044128 100.0 132.06749 0.887 133.051865 1.844 134.059845 9.932 149.023117 9.288 149.715637 1.123 192.080536 0.714 194.096695 0.698 225.082077 1.321 265.097504 5.471 END IONS BEGIN IONS TITLE=CCMSLIB00010150148 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tucidinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ INCHIAUX=SZMJVTADHFNAIS-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150148 SCANS=20424 57.06958 1.198 71.085175 1.156 105.033112 1.208 132.044403 2.99 133.051712 0.528 134.059647 0.778 149.022873 8.76 167.033936 0.677 173.526306 0.871 225.082275 2.859 265.097229 100.0 283.108002 0.82 373.143127 0.587 END IONS BEGIN IONS TITLE=CCMSLIB00010150149 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tucidinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ INCHIAUX=SZMJVTADHFNAIS-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150149 SCANS=20425 57.06955 1.279 71.08506 1.91 149.02298 8.914 149.715378 0.866 167.033813 1.94 173.520309 0.831 225.082306 1.035 265.09729 100.0 265.163361 0.834 373.146332 3.362 391.156769 2.01 END IONS BEGIN IONS TITLE=CCMSLIB00010150150 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150150 SCANS=20426 52.018192 41.948002 66.033806 1.292 70.064941 1.671 79.029015 10.122 82.064873 6.625 97.039581 0.589 115.054108 2.139 122.034737 100.0 122.03688 1.408 122.038971 0.694 128.06189 3.182 129.069809 2.694 130.065125 2.328 131.072617 1.442 141.069778 5.631 142.077591 8.369 143.085526 5.885 145.064621 1.57 149.704453 0.768 149.71228 1.247 149.714417 3.103 149.716949 3.847 149.71962 1.303 149.726395 0.995 153.069733 4.298 154.077789 1.693 155.08548 5.173 156.093369 2.282 159.080276 1.592 164.031525 1.266 170.096481 5.115 171.104385 1.431 173.519302 1.767 173.521683 1.03 173.525223 1.97 173.52858 1.787 173.532028 1.196 174.067535 1.39 239.089127 6.505 240.062134 0.544 240.09256 2.548 248.068405 0.518 252.063614 2.486 266.079681 1.223 290.080139 2.926 293.089905 0.742 304.09494 8.316 305.102966 1.238 306.110138 2.258 318.110626 1.435 333.12088 9.964 335.136414 27.468 361.115265 3.452 379.125153 0.974 456.16449 9.823 END IONS BEGIN IONS TITLE=CCMSLIB00010150151 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150151 SCANS=20427 52.01815 2.914 70.064903 4.563 82.064835 18.087999 115.054077 5.499 122.034492 100.0 128.06189 8.688 129.069778 7.356 130.065125 6.357 131.072617 3.937 141.069748 15.375 142.07756 22.851 143.085526 16.068001 145.06459 4.288 153.069733 11.735 154.077789 4.624 155.08548 14.124 156.093369 6.23 159.080276 4.346 164.031525 3.457 170.096481 13.968 171.104385 3.908 173.519302 4.824 173.525757 4.768 173.52858 4.879 173.532028 3.265 174.067535 3.794 239.08873 7.377 240.092545 6.956 252.063614 6.789 266.079681 3.339 290.080139 7.99 304.095001 22.707001 305.102966 3.381 306.110046 6.167 318.110626 3.918 333.12088 27.205999 335.136383 64.586998 361.115265 9.427 379.125153 2.659 456.16449 26.823 END IONS BEGIN IONS TITLE=CCMSLIB00010150152 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150152 SCANS=20428 52.01815 3.041 70.064903 4.761 82.064865 18.872999 115.054077 5.738 122.034683 100.0 128.06189 9.065 129.069778 7.675 130.065125 6.633 131.072617 4.108 141.069748 16.042999 142.07756 23.843 143.085526 16.764999 145.06459 4.474 153.069733 12.245 154.077789 4.824 155.08548 14.737 156.093369 6.5 159.080276 4.535 164.031525 3.607 170.096481 14.574 171.104385 4.078 173.528168 4.664 174.067535 3.959 252.063614 7.084 266.079681 3.484 290.080139 8.337 304.095123 23.693001 305.102966 3.527 306.11087 5.196 318.110687 3.269 END IONS BEGIN IONS TITLE=CCMSLIB00010150153 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150153 SCANS=20429 82.06472 4.212 122.034363 100.0 173.519302 4.824 173.525757 4.768 239.088867 7.251 240.093124 6.36 304.094513 5.732 306.109406 6.167 318.110565 3.918 333.120911 27.205999 335.136414 64.586998 361.115112 9.427 456.167206 4.415 END IONS BEGIN IONS TITLE=CCMSLIB00010150154 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150154 SCANS=20430 122.034348 70.047997 173.528946 8.966 173.532028 5.999 239.088608 13.555 240.092026 12.783 333.120789 11.387 335.136353 100.0 361.115601 6.435 379.125153 4.886 456.164032 49.286999 END IONS BEGIN IONS TITLE=CCMSLIB00010150155 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150155 SCANS=20431 70.064903 4.761 82.064835 18.872999 115.054054 5.738 122.034653 100.0 128.061859 8.746 129.069748 7.675 130.065048 6.633 131.072739 4.108 141.069687 16.042999 142.07753 23.843 143.085449 14.882 145.064468 4.474 153.069702 12.245 154.077789 4.824 155.085434 14.737 156.09346 6.5 159.080475 3.311 164.031525 3.607 170.096481 14.574 171.104523 4.078 174.067764 3.959 252.063721 7.084 266.079681 3.484 290.080231 7.078 304.095032 23.693001 305.102966 3.527 306.110352 4.57 318.110199 3.269 END IONS BEGIN IONS TITLE=CCMSLIB00010150156 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150156 SCANS=20432 82.064827 4.387 122.034401 100.0 173.519302 5.025 239.088867 7.554 240.093124 6.626 304.094116 5.972 306.108917 6.424 318.109894 4.081 333.121185 26.037001 335.136536 63.609001 361.115143 8.93 456.167206 4.599 END IONS BEGIN IONS TITLE=CCMSLIB00010150157 PEPMASS=456.164 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=MCE-DRUG NAME=PF-04457845 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150157 SCANS=20433 122.034355 68.158997 173.528946 10.057 239.088608 15.205 240.092026 14.338 333.121185 7.679 335.136169 100.0 379.125153 5.481 456.163666 45.777 END IONS BEGIN IONS TITLE=CCMSLIB00010150158 PEPMASS=554.231 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=MCE-DRUG NAME=REBASTINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1 INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150158 SCANS=20434 41.038624 3.205 57.044746 0.766 57.069862 25.648001 67.029015 0.686 67.041618 1.028 89.038559 0.773 91.041664 1.399 95.036491 6.786 108.02433 2.699 115.054214 0.758 116.0495 2.407 117.057243 3.37 118.052513 3.46 124.019249 0.983 126.034744 2.009 128.049393 5.06 129.057205 5.797 130.065079 7.35 131.060333 0.762 133.044769 7.469 134.039978 1.225 134.059982 5.1 137.027054 2.75 140.049454 5.225 141.057358 0.57 142.05249 1.198 142.065002 0.713 143.060333 3.476 144.044281 1.164 144.068176 4.91 145.076035 1.372 146.040009 9.66 146.052628 0.776 146.059906 0.828 149.713654 1.082 149.716095 3.184 149.718338 0.584 150.034897 0.827 152.014191 1.174 153.044678 4.318 154.039886 2.819 154.052414 0.796 154.065033 1.461 155.060257 5.427 156.068039 0.882 157.076004 11.349 158.040024 5.807 158.06012 0.52 159.047882 2.718 160.03183 1.092 160.05571 6.898 161.027069 0.674 163.05513 0.642 164.025513 0.802 164.050583 2.58 165.044647 0.698 166.052551 1.164 167.060425 12.092 167.072968 0.752 168.068298 4.327 169.063354 1.034 169.076111 3.313 170.07132 16.219 171.055267 2.25 172.05574 1.331 173.046539 0.544 173.051041 18.582001 173.063705 1.338 173.521194 2.082 173.524765 2.539 173.52684 2.371 174.035034 34.313 174.039627 0.5 175.030243 2.627 175.042755 0.57 178.066406 0.575 181.039642 2.047 181.063583 0.946 181.076004 2.377 182.071243 5.742 183.035431 0.943 183.055206 0.976 183.079239 4.575 184.087021 32.341 184.091873 0.515 185.070953 0.639 186.034943 0.523 187.042816 9.585 187.066681 0.854 188.050674 9.839 192.055618 0.598 193.063492 0.775 194.071259 5.569 195.055222 0.626 201.045929 5.949 201.058502 1.554 202.029861 0.92 208.07402 0.727 209.082169 2.089 210.066254 2.905 210.102692 1.352 211.097946 92.778 211.104294 0.64 211.110382 0.775 215.061707 2.355 216.0457 2.771 220.086807 0.755 221.072403 1.899 224.10582 0.71 226.134232 1.627 229.04097 6.519 234.102661 1.113 236.118317 0.534 237.077194 42.396 237.113647 2.123 241.041534 0.709 242.048553 1.486 243.05661 6.706 244.088364 1.504 247.051453 52.098 249.113907 0.569 250.084747 0.697 251.129333 5.968 252.136978 2.698 261.067047 1.659 262.098663 4.795 263.09259 4.618 267.160461 93.049004 267.177338 0.618 270.067535 83.238998 275.046783 1.474 277.108521 12.942 278.116486 5.189 288.078125 53.146999 288.11496 1.16 293.12027 0.636 293.139801 100.0 554.232544 9.967 END IONS BEGIN IONS TITLE=CCMSLIB00010150159 PEPMASS=554.231 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=MCE-DRUG NAME=REBASTINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1 INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150159 SCANS=20435 57.069817 16.291 144.068161 2.908 157.07579 3.456 167.060333 3.022 170.07135 8.946 173.520523 4.509 173.527496 5.135 184.087067 21.187 194.070816 3.796 211.0979 70.255997 221.072403 4.113 226.134186 3.336 237.077194 38.008999 244.088364 3.256 247.051453 41.263 262.098663 10.385 267.16037 67.908997 270.067596 60.903 288.078003 71.681999 288.11496 2.512 293.139923 100.0 554.232544 21.584 END IONS BEGIN IONS TITLE=CCMSLIB00010150160 PEPMASS=554.231 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=MCE-DRUG NAME=REBASTINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1 INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150160 SCANS=20436 57.069824 23.188 144.068161 4.138 157.07579 4.919 167.060333 4.302 170.07135 12.733 173.526886 7.184 184.087112 30.157 194.070816 5.403 211.097992 100.0 221.072403 5.854 226.134186 4.749 237.077316 54.099998 244.088852 4.397 247.051498 58.731998 267.160645 35.633999 270.067688 86.688004 288.078156 16.937 293.140198 74.315002 END IONS BEGIN IONS TITLE=CCMSLIB00010150162 PEPMASS=554.231 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=MCE-DRUG NAME=REBASTINIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1 INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150162 SCANS=20438 57.069778 2.422 173.528107 5.135 184.086868 4.611 211.097763 46.407001 237.076782 10.536 244.087906 3.256 247.051132 6.221 262.098663 10.385 267.160248 67.908997 270.067383 31.76 288.077972 71.681999 288.11496 2.512 293.139801 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150163 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150163 SCANS=20439 41.038628 2.744 42.03389 0.532 44.049519 20.089001 55.054207 1.005 56.049484 0.941 57.05732 0.813 58.065136 0.72 69.069839 3.436 70.065056 0.886 81.069916 1.176 84.080582 5.557 86.096169 2.319 91.054237 0.535 98.096306 8.458 100.104439 1.101 100.111961 100.0 100.115837 1.004 105.069855 1.139 107.085358 1.344 124.111778 2.714 140.106934 1.585 147.116974 1.735 149.132477 1.025 149.700882 0.739 149.706909 1.178 149.713409 1.885 149.716583 3.857 149.71907 1.957 149.725479 1.485 149.731735 0.793 159.117004 1.344 173.516312 1.677 173.519348 1.924 173.523056 2.156 173.526047 1.944 173.528992 2.096 173.531723 1.227 173.534729 1.117 174.127701 0.557 176.143494 0.559 182.117432 1.319 190.159027 0.56 338.285339 2.513 356.295166 4.426 557.432617 5.88 END IONS BEGIN IONS TITLE=CCMSLIB00010150164 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150164 SCANS=20440 81.069916 3.106 84.080528 14.678 86.096146 6.126 98.096207 13.551 100.104439 2.909 100.111847 100.0 105.069855 3.008 107.085342 3.549 124.111717 7.168 140.106934 4.186 147.116974 4.584 149.132477 2.707 149.71666 9.985 159.117004 3.551 173.516312 4.43 173.519348 5.082 173.528992 5.536 173.531723 3.242 173.534729 2.951 182.117432 3.483 338.285339 6.638 356.295654 11.691 557.432617 15.531 END IONS BEGIN IONS TITLE=CCMSLIB00010150165 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150165 SCANS=20441 81.069916 3.106 84.080528 14.678 86.096146 6.126 98.096207 13.551 100.104439 2.909 100.111847 100.0 105.069855 3.008 107.085342 3.549 124.111717 7.168 140.106934 4.186 147.116974 4.584 149.132477 2.707 159.117004 3.551 173.516846 4.43 173.519348 5.082 173.528656 5.536 173.531723 3.242 173.534729 2.951 182.117432 3.483 338.285339 6.638 356.295654 11.691 END IONS BEGIN IONS TITLE=CCMSLIB00010150166 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150166 SCANS=20442 149.71666 64.289001 173.515579 20.462999 173.529358 33.830002 557.432617 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150167 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150167 SCANS=20443 84.080498 14.678 86.096237 5.778 98.096245 10.711 100.111839 100.0 107.085274 3.166 124.111778 6.374 140.106705 3.448 147.116898 4.254 149.132477 2.707 173.528656 5.536 338.285278 6.638 356.295502 11.691 END IONS BEGIN IONS TITLE=CCMSLIB00010150168 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vecuronium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 INCHI=InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=BGSZAXLLHYERSY-XQIGCQGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150168 SCANS=20444 149.71666 85.693001 173.529358 45.092999 557.432312 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150169 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib R enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1 INCHIAUX=SJVQHLPISAIATJ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150169 SCANS=20445 40.018261 0.519 43.02914 0.332 51.022968 0.563 55.029102 2.953 65.013428 4.974 66.021233 0.204 67.02906 4.854 70.517319 0.198 74.015099 0.523 75.022896 0.441 77.013397 0.529 77.038567 0.373 82.03997 0.977 91.054153 0.276 92.024307 10.684 94.039917 0.622 95.049141 1.008 98.015038 0.805 99.022842 0.538 100.030724 0.213 103.054214 0.574 105.044746 0.218 109.050865 1.506 115.054237 0.652 119.03521 16.129999 119.037872 0.188 119.08548 1.136 122.015106 0.468 123.022865 0.352 125.038597 0.49 126.046371 0.561 127.041748 0.21 128.049347 0.218 130.065094 0.244 132.080597 1.604 136.061707 100.0 136.064148 0.941 136.066544 0.945 136.069733 0.363 136.071747 0.482 137.045776 14.71 142.06517 0.345 148.030746 0.279 149.038544 0.806 149.7117 0.352 149.713699 0.787 149.716003 0.94 149.719498 0.488 150.046371 1.241 151.054108 0.2 152.049454 1.261 152.062012 0.81 153.057281 2.46 169.064865 0.655 170.060165 1.127 173.519852 0.527 173.523178 0.722 173.526443 0.661 174.046539 2.765 175.041794 0.936 175.054291 0.603 176.049591 1.205 176.062164 3.084 177.057404 1.834 177.069977 1.226 179.073059 0.368 180.021194 0.361 180.05574 0.291 185.038101 0.407 185.059906 0.344 186.010742 0.258 187.054367 0.265 188.026276 4.968 189.069977 0.397 193.064911 1.292 194.06015 0.794 201.057404 2.709 202.065216 20.108 202.077835 0.505 203.061798 0.292 203.06723 0.207 203.07309 35.049 203.084381 0.22 204.055634 0.195 204.080933 5.033 205.028976 0.337 206.036697 0.207 207.068069 3.936 212.09317 0.481 217.088837 1.514 218.096802 0.889 219.080566 0.195 220.075851 0.845 227.072952 0.457 228.081039 0.952 229.089127 0.943 231.068146 22.9 232.075943 10.155 235.062958 0.432 238.041962 1.1 245.083984 0.225 246.09166 1.015 247.099243 0.358 263.0578 2.08 264.057556 1.056 266.036957 7.702 267.010132 0.447 267.019257 0.512 267.044861 46.707001 267.06192 0.282 281.060974 0.23 282.049744 0.533 282.053467 0.314 282.061646 0.502 282.068329 84.156998 282.082825 0.468 282.086578 0.47 417.122833 9.137 END IONS BEGIN IONS TITLE=CCMSLIB00010150170 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib R enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1 INCHIAUX=SJVQHLPISAIATJ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150170 SCANS=20446 119.034966 2.423 119.085304 0.967 132.080383 1.263 136.061539 81.021004 136.071747 0.821 137.045685 2.511 173.519852 0.899 173.527237 1.127 185.038101 0.694 188.026138 2.906 203.073196 3.068 212.09317 0.821 218.096909 0.92 229.089584 0.957 231.068451 17.475 232.076279 6.767 246.09166 1.134 263.05722 1.199 264.057556 1.111 266.037598 3.185 267.010132 0.762 267.019257 0.872 267.045197 73.348999 282.06842 100.0 417.122833 15.572 END IONS BEGIN IONS TITLE=CCMSLIB00010150171 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib R enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1 INCHIAUX=SJVQHLPISAIATJ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150171 SCANS=20447 119.034966 3.304 132.080505 1.722 136.061707 69.616997 136.071304 1.12 137.045685 3.424 173.519852 1.225 188.026138 3.963 203.073196 4.182 218.096909 1.254 229.089584 1.304 231.068451 23.823999 232.076279 9.226 246.09166 1.546 263.05722 1.635 264.057556 1.515 266.037598 4.342 267.010132 1.039 267.019257 1.189 267.045227 100.0 282.069092 12.675 END IONS BEGIN IONS TITLE=CCMSLIB00010150172 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib R enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1 INCHIAUX=SJVQHLPISAIATJ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150172 SCANS=20448 119.085098 0.963 132.080231 1.006 136.061356 81.021004 136.072235 0.729 173.527237 1.127 185.038101 0.694 212.09317 0.821 267.044739 9.414 282.068359 100.0 417.122406 1.996 END IONS BEGIN IONS TITLE=CCMSLIB00010150173 PEPMASS=417.122 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=MCE-DRUG NAME=Duvelisib R enantiomer [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Nc1ncnc2c1[nH]cn2)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m1/s1 INCHIAUX=SJVQHLPISAIATJ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150173 SCANS=20449 119.08551 1.367 136.061691 64.317001 267.046204 1.733 282.068451 100.0 417.122894 22.006001 END IONS BEGIN IONS TITLE=CCMSLIB00010150174 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150174 SCANS=20450 45.044785 0.196 52.018246 0.378 53.026054 1.0 55.054085 1.621 64.018204 0.238 66.033791 0.464 67.019165 0.225 74.278999 0.154 75.02285 0.265 76.018105 0.516 77.013359 0.201 77.025993 1.17 79.029083 0.26 80.03688 1.153 88.018173 0.211 89.013405 0.197 91.029106 0.173 92.013092 0.982 92.036919 0.286 93.044708 0.573 97.044853 0.189 103.028961 0.322 104.036896 10.298 106.040031 0.354 108.036942 0.382 109.044838 0.239 112.018143 0.157 115.041679 0.145 115.054207 0.436 118.03997 1.12 119.047806 0.187 120.03186 0.203 120.036995 0.89 120.044525 0.164 120.055603 2.145 121.044861 0.143 121.063354 0.209 122.04007 1.996 123.010246 0.198 123.022888 0.207 124.018158 0.21 124.055626 0.209 125.039436 0.245 129.031967 0.151 130.039978 1.658 131.029129 0.299 131.047806 1.828 132.036972 0.393 132.055634 0.314 133.044861 0.397 135.047913 0.222 135.060379 0.301 136.031921 2.155 138.034073 1.073 139.041626 0.311 140.0495 4.993 142.052628 0.145 143.035278 0.845 144.019272 0.347 144.037064 0.34 145.032196 0.351 145.050888 1.362 146.034897 0.465 146.04007 0.348 146.071213 0.156 147.010315 0.589 147.047836 0.394 147.059586 0.204 147.066467 29.639999 147.073334 0.168 148.01825 0.704 148.031891 1.241 148.050476 0.528 148.05574 0.444 148.07428 0.676 149.039688 0.401 149.710861 0.155 149.713104 0.436 149.715515 1.339 149.717957 0.587 150.033966 0.553 150.046326 0.538 151.041641 0.245 152.049408 0.269 152.061981 0.361 154.023254 0.537 154.039856 0.165 155.029068 0.146 156.024261 0.205 157.032257 0.222 157.044815 0.235 157.051697 0.47 158.040115 2.899 158.058777 1.11 159.047928 0.897 159.066574 0.186 160.031921 1.553 160.055908 0.269 161.082016 0.465 162.035049 0.822 163.042999 0.155 163.055328 0.616 164.045578 0.233 164.05069 0.242 165.044815 4.307 166.052658 1.262 167.047821 0.149 167.060486 2.195 168.024597 0.148 168.044556 0.522 169.032364 1.059 170.040161 0.828 170.060104 0.25 171.030273 0.569 171.047989 1.94 171.066544 0.303 172.043137 0.154 172.055771 0.818 172.074356 0.585 173.039902 1.865 173.045929 0.178 173.051132 0.465 173.082245 0.31 173.516235 0.481 173.518341 0.373 173.522018 0.516 173.523972 1.272 173.527054 0.156 174.035095 0.424 175.029251 0.269 175.042969 0.339 175.061569 0.199 176.037048 0.715 176.050812 0.386 177.044891 0.567 178.040039 0.227 179.060425 0.231 180.055527 0.148 183.055389 0.321 183.091385 0.513 184.076248 0.334 185.027298 0.29 185.051132 1.128 185.07103 0.315 186.035141 0.981 186.058929 4.963 187.042923 4.053 187.066727 0.668 188.050735 6.132 191.047989 0.364 192.055725 1.225 193.039825 0.918 193.063568 6.534 194.03476 0.189 194.047623 0.427 194.058762 0.202 194.071411 4.275 195.035431 0.43 195.049835 1.115 195.05542 1.13 195.066635 0.313 196.043259 5.885 197.027405 0.405 197.051086 6.301 198.03508 3.193 198.046265 0.435 198.058914 0.3 198.07132 0.161 199.042923 1.367 199.06665 0.616 200.050735 1.217 200.118103 0.545 201.070984 0.273 201.101929 0.744 203.047943 1.021 203.061996 0.187 204.045639 0.565 204.055801 1.468 205.076111 0.149 206.058899 0.215 207.079269 0.207 209.071503 0.264 210.058716 0.146 210.066376 0.329 211.050201 0.172 212.038315 2.017 212.062119 6.484 213.046112 10.592 213.057648 0.218 213.06987 3.681 214.053909 3.165 214.065338 0.182 214.077713 1.347 215.061691 0.742 219.031845 0.384 219.066788 2.447 220.035522 0.595 220.050827 1.829 220.0746 1.439 221.029449 9.316 221.054947 0.265 221.058685 0.573 221.082428 12.209 222.046478 3.742 222.066437 1.142 223.030396 0.198 223.054199 0.578 224.0383 1.182 224.062103 9.35 225.046127 2.668 225.069809 0.19 226.054047 0.438 226.065231 0.31 226.097931 1.135 227.025314 0.22 227.061813 1.968 227.072906 0.346 228.082321 0.305 229.040939 0.304 233.082031 0.167 234.090012 0.443 239.04921 0.671 239.073029 6.062 240.057022 12.884 240.080811 2.772 241.041122 0.306 241.050461 0.267 241.064789 36.097 241.088638 1.165 242.048767 0.158 242.072647 1.069 243.056686 0.151 247.061661 2.438 248.069489 0.663 249.077255 3.294 249.113525 1.033 250.041321 0.678 251.049103 9.706 251.07309 0.172 252.056976 1.571 252.080673 0.187 253.077362 0.202 255.092957 0.377 261.077026 0.191 262.085052 0.467 266.06012 2.56 267.051392 0.157 267.061249 0.217 267.067902 30.238001 268.048615 0.14 268.051941 0.329 268.058563 0.606 268.062347 0.449 268.069061 0.233 268.075653 100.0 268.092651 0.575 268.097656 0.349 269.049713 0.321 269.059814 0.69 269.066681 0.184 269.083557 36.499001 269.092285 0.222 269.119812 0.243 270.103912 0.162 277.108978 0.182 281.083038 0.408 282.091461 0.314 297.037048 0.332 297.088837 0.227 297.095154 0.601 297.098846 0.501 297.114807 77.377998 297.134705 0.443 339.125092 0.441 366.092773 0.268 420.140503 3.256 428.174133 0.517 490.119873 0.859 507.14447 7.523 507.212646 3.395 END IONS BEGIN IONS TITLE=CCMSLIB00010150175 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150175 SCANS=20451 55.054085 2.805 120.055725 0.55 147.066422 9.351 154.023254 0.93 158.05896 1.088 161.081757 0.516 163.05513 0.77 172.074173 0.782 173.516235 0.832 173.518341 0.645 173.522583 1.126 173.524887 1.084 183.091385 0.887 184.076248 0.578 195.049835 1.929 200.118103 0.943 201.101929 1.287 209.071503 0.458 219.031845 0.664 220.035522 1.031 221.029449 16.122 221.054947 0.458 221.08252 2.957 224.061981 1.409 225.046539 0.416 226.097931 1.964 227.062134 1.572 239.073395 0.547 240.080902 1.606 241.064713 4.974 241.089462 1.12 242.072998 0.417 248.069397 0.887 249.077271 2.198 249.11348 1.118 251.049149 1.423 252.057648 0.466 267.068237 5.19 268.075836 50.169998 269.049713 0.555 269.083801 22.716999 281.083038 0.705 282.0914 0.415 297.037048 0.574 297.114929 100.0 339.125092 0.763 366.093506 0.434 420.141754 5.209 428.174133 0.895 490.120026 1.487 507.14447 13.02 507.212646 5.876 END IONS BEGIN IONS TITLE=CCMSLIB00010150176 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150176 SCANS=20452 55.054085 5.59 120.055725 1.096 147.066406 18.639 154.023254 1.854 158.05896 2.169 161.081757 1.028 163.05513 1.535 172.074173 1.559 173.522736 2.244 183.091385 1.769 184.076248 1.152 195.049835 3.846 200.118103 1.879 201.101929 2.565 209.071503 0.912 219.031845 1.324 220.035522 2.054 221.029449 32.134998 221.054947 0.914 221.08252 5.894 224.061981 2.809 225.046539 0.83 226.097931 3.914 227.062134 3.134 239.073395 1.091 240.080902 3.202 241.064713 9.913 241.089462 2.232 242.072998 0.831 248.069397 1.769 249.077271 4.381 249.11348 2.229 251.049149 2.836 252.057648 0.928 267.068237 10.345 268.075867 100.0 269.049713 1.106 269.083832 45.278999 281.083038 1.406 282.0914 0.828 297.115234 32.028999 366.093506 0.865 420.14035 1.878 END IONS BEGIN IONS TITLE=CCMSLIB00010150177 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150177 SCANS=20453 147.066559 0.542 173.522415 1.031 173.524887 1.084 268.075775 1.872 269.083221 1.547 297.037048 0.574 297.114929 100.0 339.125092 0.763 420.141937 5.209 490.120331 1.178 507.143585 1.494 507.212189 1.722 END IONS BEGIN IONS TITLE=CCMSLIB00010150178 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150178 SCANS=20454 173.516235 1.694 173.518341 1.314 297.114868 100.0 420.14209 2.281 428.174133 1.823 490.119781 3.028 507.144562 26.51 507.212769 11.964 END IONS BEGIN IONS TITLE=CCMSLIB00010150179 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150179 SCANS=20455 55.05405 5.59 120.055664 0.9 147.06633 18.639 154.0233 1.854 158.058823 2.169 161.081757 1.028 163.05513 1.535 172.074158 1.559 173.522507 2.115 183.091385 1.769 184.076248 1.152 195.04982 3.846 200.118103 1.879 201.101929 2.565 209.071503 0.912 219.031845 1.324 220.035522 2.054 221.029434 32.134998 221.054947 0.914 221.082596 5.894 224.061676 2.673 225.046539 0.83 226.097916 3.914 227.062149 3.134 239.073395 1.091 240.081009 3.202 241.064667 9.913 241.089798 2.232 242.072998 0.831 248.069321 1.769 249.077377 4.381 249.113464 2.229 251.049164 2.836 252.057648 0.928 267.068237 10.345 268.075867 100.0 269.049225 1.053 269.083862 45.278999 281.083038 1.406 282.0914 0.828 297.115326 32.028999 366.093506 0.865 420.14035 1.878 END IONS BEGIN IONS TITLE=CCMSLIB00010150180 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150180 SCANS=20456 147.066559 0.542 173.522415 1.031 268.075775 1.872 269.08316 1.547 297.037048 0.574 297.114929 100.0 339.125092 0.763 420.142029 5.209 490.120331 1.178 507.143494 1.494 507.2117 1.722 END IONS BEGIN IONS TITLE=CCMSLIB00010150181 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150181 SCANS=20457 173.516235 1.694 297.114868 100.0 420.14209 2.281 428.174133 1.823 490.119781 3.028 507.144257 26.51 507.212738 11.964 END IONS BEGIN IONS TITLE=CCMSLIB00010150182 PEPMASS=576.216 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=MCE-DRUG NAME=zafirlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150182 SCANS=20458 65.03862 2.03 89.038544 4.034 91.047699 0.929 91.054214 27.68 93.069901 4.392 95.049034 0.949 106.065346 1.2 107.049149 4.468 109.064857 13.081 116.049385 1.156 118.06498 1.089 119.049156 87.772003 119.059074 3.498 121.064911 3.61 125.059669 0.743 134.059631 0.958 135.044098 2.447 135.068069 0.646 137.059769 16.579 142.065109 1.833 145.076096 7.243 146.060196 9.915 146.083862 21.309 146.097244 0.943 147.044144 8.942 149.059082 0.686 149.70108 0.556 149.704208 0.825 149.707458 1.121 149.710876 2.301 149.715347 3.894 149.71756 2.742 149.720535 1.553 149.723923 1.223 149.727112 0.926 149.731491 0.973 152.062042 0.426 155.016373 1.781 159.091766 30.907 160.085846 0.716 160.099625 8.555 163.063507 0.776 165.054764 7.413 165.069382 0.868 166.07785 1.125 173.521301 1.858 173.524597 2.174 173.527069 0.755 185.071121 50.254002 186.078842 2.799 193.08847 0.78 203.081772 8.489 204.089371 7.042 209.082169 1.169 218.09639 2.351 220.099915 1.374 221.107651 3.154 222.115433 3.145 224.107498 3.885 232.099045 1.101 233.083588 1.215 233.107635 12.589 234.091125 1.025 234.115631 3.877 235.08699 2.914 235.12352 2.224 236.09494 1.182 237.102615 1.316 246.079987 0.747 248.106735 2.209 249.103043 5.155 250.110352 12.667 259.086487 1.778 260.095062 1.424 261.102478 5.781 262.110046 1.036 263.118317 2.826 264.12616 5.426 265.13385 85.519997 276.090332 1.455 277.098083 1.241 278.105438 2.825 279.114441 0.683 280.121307 5.099 281.128479 1.534 291.113464 8.267 293.128876 8.594 294.099731 1.487 297.123688 7.471 308.140228 1.3 309.123535 5.023 311.139282 19.83 318.079376 2.638 319.107788 21.448 321.123749 0.939 323.103729 0.648 337.11853 3.839 355.128693 100.0 423.191589 14.953 464.163849 20.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010150183 PEPMASS=576.216 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=MCE-DRUG NAME=zafirlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150183 SCANS=20459 65.03862 2.03 89.038582 4.034 91.047699 0.929 91.054214 27.68 93.069901 4.392 95.049034 0.949 106.065346 1.2 107.049164 4.468 109.064857 13.081 116.049385 1.156 118.06498 1.089 119.049171 87.772003 119.059074 3.498 121.064911 3.61 125.059669 0.743 134.059631 0.958 135.044113 2.447 135.068069 0.646 137.059784 16.579 142.065109 1.833 145.076111 7.243 146.060196 9.915 146.083893 21.309 146.097244 0.943 147.044144 8.942 149.059082 0.686 149.710922 2.301 149.732254 0.973 155.016373 1.781 159.091797 30.907 160.085846 0.716 160.09964 8.555 163.063507 0.776 165.054794 4.089 165.069382 0.868 166.07785 1.125 173.521255 1.858 173.525848 2.117 185.071121 50.254002 186.078842 2.799 193.08847 0.78 203.081772 8.489 204.089371 7.042 209.082169 1.169 218.09639 2.351 220.099915 1.374 221.107635 3.154 222.115433 3.145 224.107498 3.885 232.099045 1.101 233.083588 1.215 233.107666 12.589 234.091125 1.025 234.115631 3.877 235.08696 2.914 235.12352 2.224 236.09494 1.182 237.102615 1.316 246.079987 0.747 248.106735 2.209 249.103226 5.155 250.110352 12.667 259.086487 1.778 260.095062 1.424 261.102509 5.781 262.110046 1.036 263.118317 2.826 264.126221 5.426 265.133881 85.519997 276.090332 1.455 277.098083 1.241 278.10553 2.825 279.114441 0.683 280.121307 5.099 281.128479 1.534 291.113464 8.267 293.128906 8.594 294.099731 1.487 297.123688 7.471 308.140228 1.3 309.123596 5.023 311.139282 19.83 318.079376 2.638 319.107758 11.211 321.123749 0.939 323.103729 0.648 337.118744 3.839 355.128693 100.0 423.191589 14.953 464.163849 20.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010150184 PEPMASS=576.216 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=MCE-DRUG NAME=zafirlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150184 SCANS=20460 65.03862 2.313 89.038582 4.596 91.047699 1.058 91.054214 31.537001 93.069901 5.004 95.049034 1.081 106.065346 1.367 107.049164 5.091 109.064857 14.904 116.049385 1.317 118.06498 1.24 119.049171 100.0 119.059074 3.985 121.064911 4.113 125.059669 0.846 134.059631 1.092 135.044113 2.788 135.068069 0.736 137.059784 18.889 142.065109 2.089 145.076111 8.252 146.060196 11.297 146.083954 24.278 146.097244 1.074 147.044144 10.188 149.059082 0.781 155.016373 2.029 159.091812 35.213001 160.085846 0.815 160.09964 9.747 163.063507 0.884 165.054794 4.659 165.069382 0.989 166.07785 1.282 173.521255 2.117 185.071121 57.255001 186.078842 3.189 193.08847 0.889 203.081772 9.672 204.089371 8.023 209.082169 1.332 218.09639 2.679 220.099915 1.566 221.107635 3.594 222.115433 3.583 224.107498 4.426 232.099045 1.255 233.083588 1.385 233.107666 14.342 234.091125 1.168 234.115631 4.417 235.08696 3.32 235.12352 2.533 236.09494 1.346 237.102615 1.5 246.079987 0.851 248.106735 2.517 249.103226 5.873 250.110352 14.432 259.086487 2.026 260.095062 1.623 261.102509 6.586 262.110046 1.181 263.118317 3.219 264.126221 6.182 265.133881 97.434998 276.090332 1.658 277.098083 1.414 278.10553 3.218 279.114441 0.779 280.121307 5.809 281.128479 1.747 291.113464 9.419 293.128632 2.21 294.099731 1.694 297.123688 8.511 308.140228 1.481 309.123596 5.722 311.140167 0.849 319.107849 12.773 323.103729 0.738 END IONS BEGIN IONS TITLE=CCMSLIB00010150185 PEPMASS=576.216 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=MCE-DRUG NAME=zafirlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150185 SCANS=20461 173.525848 2.117 293.129333 3.69 311.139404 10.562 319.1073 2.352 337.1185 3.839 355.128723 100.0 423.19162 14.953 464.16391 20.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010150186 PEPMASS=576.216 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=MCE-DRUG NAME=zafirlukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150186 SCANS=20462 146.083466 3.375 149.710922 2.58 149.732254 1.091 159.091599 3.618 265.134399 1.13 293.128784 9.635 311.13916 22.233 318.079376 2.958 319.107788 9.546 321.123749 1.052 337.119049 3.663 355.128632 100.0 423.191559 10.149 464.163757 14.557 END IONS BEGIN IONS TITLE=CCMSLIB00010150187 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150187 SCANS=20463 65.038673 1.335 81.033546 1.154 91.054359 2.815 93.033585 1.481 105.033577 1.614 105.06987 4.415 111.044113 1.105 115.054359 2.909 117.058189 1.047 117.069901 17.410999 128.061951 1.177 129.069946 9.856 130.065094 1.754 143.072968 1.102 144.080887 9.392 146.096405 16.424999 149.703949 1.083 149.708527 1.22 149.711105 1.442 149.713242 0.779 149.715759 4.901 149.718521 1.301 149.722 1.375 149.728485 0.88 149.734161 0.604 152.061966 1.068 153.069809 0.84 154.065125 0.764 156.080917 10.441 165.069794 0.58 166.065323 2.635 167.073059 1.603 173.51741 2.085 173.520035 2.239 173.521881 2.478 173.524734 2.897 173.527695 2.108 173.532288 1.695 174.018875 6.288 180.080933 6.904 182.096771 1.636 183.068451 1.997 184.075958 65.259003 190.064972 0.505 196.076416 1.069 202.050095 1.037 208.075958 5.564 209.083633 1.019 210.055206 1.903 210.091675 3.319 212.070923 16.450001 220.076263 1.657 225.042175 0.641 226.050278 1.69 231.148361 1.378 233.164841 2.465 236.070892 6.634 237.079422 1.371 238.050629 1.88 238.086609 8.619 240.101852 1.021 248.071182 2.317 250.086273 2.42 251.057999 0.577 251.094254 7.721 252.102097 3.545 259.144104 2.779 264.065674 4.83 265.073669 1.06 266.081543 45.494999 267.088287 1.913 268.09726 11.716 279.089325 4.862 280.096588 1.766 282.102692 1.232 291.077332 1.188 293.092804 3.153 294.076874 8.751 296.092224 2.977 307.107971 1.675 312.087158 100.0 335.104584 1.342 411.17215 1.167 441.181702 7.823 526.235596 2.224 624.25061 29.327999 711.318848 10.517 END IONS BEGIN IONS TITLE=CCMSLIB00010150188 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150188 SCANS=20464 65.038673 1.335 81.033546 1.154 91.054382 2.815 93.033585 1.481 105.033577 1.614 105.06987 4.415 111.044113 1.105 115.054359 2.909 117.058189 1.047 117.069908 17.410999 128.061951 1.177 129.069946 9.856 130.065094 1.754 143.072968 1.102 144.080917 9.392 146.09642 16.424999 156.080917 10.441 166.065323 2.635 167.073105 1.603 173.51741 2.085 173.520035 2.239 173.524719 2.897 173.528549 2.108 173.532288 1.695 174.018982 6.288 180.081131 4.32 182.097122 1.636 183.068451 1.997 184.075958 65.259003 196.076416 1.069 202.050095 1.037 208.07608 5.564 210.055298 1.903 210.091797 3.319 212.070923 16.450001 220.076492 1.657 226.050354 1.69 231.148361 1.378 233.164841 2.465 236.071045 6.634 237.079422 1.371 238.050888 1.88 238.086731 8.619 240.101852 1.021 248.071213 2.317 250.086273 2.42 251.094254 7.721 252.102142 3.545 259.144104 2.779 264.065674 4.83 265.073669 1.06 266.081635 45.494999 267.088287 1.913 268.09726 11.716 279.089325 4.862 280.096588 1.766 282.102692 1.232 291.077332 1.188 293.092804 3.153 294.076996 8.751 296.092224 2.977 307.107971 1.675 312.087189 100.0 335.104584 1.342 411.17215 1.167 441.181763 7.823 526.235596 2.224 624.25061 29.327999 711.318848 10.517 END IONS BEGIN IONS TITLE=CCMSLIB00010150189 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150189 SCANS=20465 65.038673 1.335 81.033546 1.154 91.054382 2.815 93.033585 1.481 105.033577 1.614 105.06987 4.415 111.044113 1.105 115.054359 2.909 117.058189 1.047 117.069908 17.410999 128.061951 1.177 129.069946 9.856 130.065094 1.754 143.072968 1.102 144.080917 9.392 146.096527 16.424999 156.080917 10.441 166.065323 2.635 167.073105 1.603 173.51741 2.085 173.527496 1.602 174.018982 6.288 180.081131 4.32 182.097122 1.636 183.068451 1.997 184.075958 65.259003 196.076416 1.069 202.050095 1.037 208.07608 5.564 210.055298 1.903 210.091797 3.319 212.070999 16.450001 220.076492 1.657 226.050354 1.69 236.071045 6.634 237.079422 1.371 238.050888 1.88 238.086731 8.619 240.101852 1.021 248.071213 2.317 250.086273 2.42 251.094254 7.721 252.102142 3.545 264.065674 4.83 265.073669 1.06 266.081635 45.494999 267.088287 1.913 268.09726 11.716 279.089325 4.862 280.096588 1.766 282.102692 1.232 291.077332 1.188 293.092804 3.153 294.077057 8.751 307.107971 1.675 312.087158 100.0 335.104584 1.342 411.17215 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010150190 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150190 SCANS=20466 146.096008 6.49 173.524719 4.33 173.529343 3.151 212.070496 4.277 231.148361 2.06 233.16478 3.685 259.144104 4.155 268.097229 3.922 294.076904 12.347 296.092224 4.451 312.087189 100.0 441.181549 11.695 526.234863 1.447 624.250244 43.842999 END IONS BEGIN IONS TITLE=CCMSLIB00010150191 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150191 SCANS=20467 173.520035 17.700001 173.532288 13.395 233.164978 7.791 312.087646 66.490997 441.182373 21.159 526.235901 17.584 624.251587 100.0 711.318848 83.137001 END IONS BEGIN IONS TITLE=CCMSLIB00010150192 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150192 SCANS=20468 65.038673 1.335 81.033546 1.154 91.054382 2.815 93.033585 1.481 105.033577 1.614 105.06987 4.415 111.044113 1.105 115.054359 2.909 117.058189 1.047 117.069969 17.410999 128.061951 1.177 129.070007 9.856 130.065094 1.754 143.072968 1.102 144.080978 9.392 146.096573 16.424999 156.080978 10.441 166.065323 2.635 167.073105 1.603 173.527496 1.602 174.019012 6.288 180.081131 4.32 182.097122 1.636 183.068451 1.997 184.076065 65.259003 196.076416 1.069 202.050095 1.037 208.07608 5.564 210.055298 1.903 210.091797 3.319 212.071075 16.450001 220.076492 1.657 226.050354 1.69 236.071045 6.634 237.079422 1.371 238.050888 1.88 238.086761 8.619 240.101852 1.021 248.071213 2.317 250.086273 2.42 251.094391 7.721 252.102142 3.545 264.065674 4.83 265.073669 1.06 266.081665 45.494999 267.088287 1.913 268.097321 11.716 279.089325 4.862 280.096588 1.766 282.102692 1.232 291.077332 1.188 293.092804 3.153 294.077087 8.751 307.107971 1.675 312.087219 100.0 335.104584 1.342 411.17215 1.167 END IONS BEGIN IONS TITLE=CCMSLIB00010150193 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150193 SCANS=20469 146.096008 6.49 173.529343 3.151 212.070496 4.277 231.148361 2.06 233.16478 3.685 259.144104 4.155 268.097229 3.922 294.076904 12.347 296.092224 4.451 312.087158 100.0 441.181549 11.695 526.234863 1.447 624.250183 43.842999 END IONS BEGIN IONS TITLE=CCMSLIB00010150194 PEPMASS=711.318 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=MCE-DRUG NAME=s55746 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1 INCHIAUX=VYXJULKGMXJVGI-XIFFEERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150194 SCANS=20470 173.532288 13.395 233.164978 7.791 312.087646 66.490997 441.182373 21.159 526.235901 17.584 624.251587 100.0 711.318848 83.137001 END IONS BEGIN IONS TITLE=CCMSLIB00010150195 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150195 SCANS=20471 42.017166 0.171 45.773102 0.228 51.023029 0.165 52.018253 0.147 54.033894 0.581 55.054298 0.18 63.022934 0.187 65.038658 0.299 66.017975 0.194 66.021301 0.203 67.041679 2.423 70.995003 0.28 75.022972 0.171 77.038605 0.482 78.033897 0.144 79.041687 0.339 79.054253 0.154 81.044762 1.53 83.049179 0.266 88.030846 0.58 89.038628 1.557 90.046463 2.416 91.054291 0.431 92.049515 0.134 93.057365 0.166 94.065208 0.497 95.049179 0.461 96.044556 0.118 98.005966 1.381 101.038605 0.134 102.04644 0.183 103.041725 0.163 103.054283 0.213 104.04953 0.253 105.044823 0.132 107.049278 0.156 110.06015 0.179 113.038666 0.66 114.03392 0.33 114.046509 5.266 115.041733 1.335 115.054306 2.13 116.049561 0.641 117.057396 4.766 118.041389 0.139 118.052658 0.164 119.049271 0.237 120.044464 0.131 122.06015 2.369 125.011459 0.123 125.016861 33.355999 125.019119 0.611 125.022263 0.302 125.029449 0.093 125.038651 0.37 126.000977 0.677 126.024643 1.136 126.046471 2.161 127.008934 0.214 127.032524 0.218 127.041763 0.096 127.054306 0.531 128.016586 0.457 128.049561 2.614 128.062134 2.071 129.04483 0.568 129.057419 0.216 129.069962 3.407 130.052719 0.119 130.065247 0.441 131.060486 0.144 132.057098 1.831 133.052322 0.353 137.016953 1.687 139.04184 0.083 140.049606 10.162 141.057419 8.025 142.052704 1.414 142.065262 0.407 143.060364 0.101 143.07309 0.147 144.080887 0.223 145.064896 0.817 146.060165 1.496 148.021576 0.31 149.702332 0.132 149.710175 0.207 149.713776 0.21 149.715881 0.55 149.718674 0.158 149.723755 0.214 149.730835 0.088 150.024796 0.134 150.037369 0.147 152.049515 0.143 153.011826 0.626 153.044952 0.201 153.057449 0.396 154.065247 2.131 155.060471 1.906 155.073105 0.498 156.068298 0.577 156.080948 1.428 157.052231 0.082 157.076309 0.146 158.060181 0.099 158.083908 0.118 159.06813 0.109 162.055145 0.097 166.052841 0.604 166.065445 0.153 167.060638 4.337 167.073288 0.264 168.050507 0.095 168.055069 0.142 168.057678 0.142 168.059982 0.555 168.068405 77.271004 168.076416 0.611 168.0793 0.219 169.076233 4.028 169.602707 0.127 170.060226 0.132 171.091873 0.469 172.021774 0.23 173.017273 0.093 173.029602 0.253 173.520126 0.221 173.523712 0.29 173.525986 0.274 173.528229 0.259 174.024918 0.538 174.037613 0.129 174.09166 0.217 175.032715 2.098 176.040588 0.531 177.048996 0.192 178.032257 0.091 179.060608 0.87 180.06842 0.364 181.076309 12.881 182.065414 0.199 182.084167 17.669001 182.093536 0.101 182.102844 0.215 183.055557 0.462 183.076797 0.176 183.079468 0.301 183.08226 0.672 183.084457 0.483 183.088074 0.488 183.091934 100.0 183.095306 0.31 183.101105 0.72 183.104279 0.245 183.107193 0.218 183.109802 0.107 184.021667 0.096 184.063354 1.601 185.071213 0.9 186.078827 0.247 187.032654 0.433 189.04834 0.1 191.027313 0.099 191.063995 3.233 192.047821 0.102 197.071182 0.573 198.079025 4.54 199.086868 4.417 200.040649 0.237 200.058456 0.148 201.048416 3.416 201.102448 0.087 202.032578 0.148 202.056366 0.304 203.063965 0.155 204.035507 0.193 205.043289 0.147 214.074219 0.634 215.027985 0.149 219.059052 7.39 228.059433 0.228 229.043457 1.241 230.025055 0.201 230.051285 5.8 232.030472 0.15 247.054001 4.461 264.014374 0.766 264.029053 0.627 264.055786 1.575 264.059113 0.129 264.063751 0.367 264.067047 0.359 264.080597 95.677002 264.093781 0.232 264.096954 0.485 264.101654 0.131 264.112518 0.215 264.133636 0.449 264.146912 0.56 264.165222 0.229 290.031403 0.248 290.060089 17.065001 290.078735 0.09 349.133362 4.794 END IONS BEGIN IONS TITLE=CCMSLIB00010150196 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150196 SCANS=20472 66.017975 0.202 66.021912 0.212 67.041626 0.783 81.044777 0.36 94.065216 0.267 98.005981 0.75 122.060219 1.554 125.016876 9.595 126.001106 0.523 126.024391 0.379 127.009064 0.223 128.016678 0.267 129.069962 0.925 137.016953 1.435 153.01181 0.5 156.081009 0.758 167.06073 0.33 168.068481 23.040001 169.076233 0.733 171.091919 0.276 173.520126 0.231 173.524628 0.273 173.528229 0.271 176.04068 0.383 177.049515 0.2 181.076508 1.423 182.065414 0.208 182.084198 6.565 182.102844 0.225 183.091995 41.581001 183.095306 0.324 184.063126 0.285 185.071198 0.913 186.078537 0.198 191.064041 2.606 198.079041 3.484 199.086884 3.749 201.048447 2.393 202.056473 0.317 214.074493 0.367 219.059067 3.556 229.043564 0.789 230.025055 0.21 230.0513 4.381 247.054108 2.698 264.014374 0.8 264.029053 0.655 264.055786 1.646 264.08075 100.0 264.112518 0.225 264.133636 0.47 264.146912 0.585 264.165222 0.24 290.031403 0.26 290.060394 15.999 349.133362 5.011 END IONS BEGIN IONS TITLE=CCMSLIB00010150197 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150197 SCANS=20473 67.041626 1.884 81.044777 0.866 94.065216 0.643 98.005981 1.804 122.060219 3.738 125.016876 23.075001 126.001106 1.257 126.024391 0.912 127.009064 0.537 128.016678 0.643 129.069962 2.225 137.016953 3.451 153.01181 1.201 156.081009 1.823 167.06073 0.794 168.068481 55.41 169.076233 1.764 171.091919 0.663 173.524384 0.513 176.04068 0.92 177.049515 0.481 181.076508 3.423 182.065414 0.5 182.084198 15.789 182.102844 0.541 183.09198 100.0 184.063126 0.685 185.071198 2.195 186.078537 0.476 191.064041 6.268 198.079041 8.38 199.086884 9.015 201.048447 5.755 202.056473 0.763 214.074493 0.883 219.059067 8.551 229.043564 1.897 230.025055 0.505 230.0513 10.536 247.054108 6.488 264.080627 14.624 264.112518 0.541 290.059814 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010150198 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150198 SCANS=20474 66.017975 0.242 173.520126 0.276 173.528168 0.324 183.095306 0.388 264.014221 0.687 264.027618 0.543 264.080505 100.0 264.133331 0.562 264.146729 0.7 264.165222 0.286 290.060028 17.202 349.133087 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00010150199 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150199 SCANS=20475 66.021912 0.212 173.524811 0.273 173.52829 0.247 183.093842 0.464 264.014465 0.8 264.03006 0.655 264.055786 1.646 264.080963 100.0 264.134003 0.389 264.147095 0.565 290.031403 0.26 290.060699 15.999 349.134491 1.183 END IONS BEGIN IONS TITLE=CCMSLIB00010150200 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150200 SCANS=20476 67.041634 1.884 81.044777 0.866 94.065216 0.643 98.006012 1.804 122.060181 3.738 125.016884 23.075001 126.001045 1.257 126.024391 0.912 127.009064 0.537 128.016678 0.643 129.069855 2.225 137.016953 3.451 153.01181 1.201 156.080994 1.823 167.06073 0.794 168.068466 55.41 169.076172 1.764 171.091919 0.663 173.524384 0.513 176.04068 0.92 177.049515 0.481 181.076477 3.423 182.065414 0.5 182.084167 15.789 182.102844 0.541 183.091949 100.0 184.063126 0.685 185.071136 2.195 186.078537 0.476 191.064056 6.268 198.079025 8.38 199.086823 9.015 201.048416 5.755 202.056473 0.763 214.074493 0.883 219.059052 8.551 229.043381 1.897 230.025055 0.505 230.051254 10.536 247.054092 6.488 264.080566 14.624 264.112518 0.541 290.059814 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010150201 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150201 SCANS=20477 66.017975 0.242 173.528168 0.324 183.095306 0.388 264.014221 0.687 264.027618 0.543 264.080505 100.0 264.133331 0.562 264.146729 0.7 264.165222 0.286 290.059998 17.202 349.132996 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00010150202 PEPMASS=349.133 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=MCE-DRUG NAME=Torasemide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150202 SCANS=20478 66.021912 0.212 173.52829 0.247 183.093842 0.464 264.014465 0.8 264.03006 0.655 264.055786 1.646 264.081055 100.0 264.134003 0.389 264.147095 0.565 290.031403 0.26 290.060791 15.999 349.134491 1.183 END IONS BEGIN IONS TITLE=CCMSLIB00010150203 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAUROCHENODEOXYCHOLIC ACID [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150203 SCANS=20479 149.710754 96.510002 149.712799 100.0 173.520325 91.804001 END IONS BEGIN IONS TITLE=CCMSLIB00010150204 PEPMASS=124.039 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=MCE-DRUG NAME=nicotinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnccc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150204 SCANS=20480 41.02607 0.033 41.038689 1.209 42.03384 0.349 43.017982 0.032 46.065113 1.264 50.015163 0.109 51.022949 1.894 51.025684 0.071 52.018169 1.297 52.03075 0.481 53.002308 0.042 53.01347 0.088 53.038517 17.575001 53.041447 0.441 53.044464 0.173 55.017937 0.05 67.041702 0.482 68.049477 3.792 78.033752 4.106 79.041595 2.543 80.043282 0.127 80.049339 33.096001 80.054787 0.603 80.057716 0.553 80.060188 0.34 80.06356 0.143 96.038582 0.033 96.044373 37.212002 96.047218 0.434 96.051155 0.427 96.055405 0.463 96.058472 0.297 96.06311 0.145 111.031479 0.366 112.039314 0.156 124.017799 0.539 124.039352 100.0 124.04818 0.073 124.056107 1.002 124.060394 0.792 124.066849 0.319 124.072906 0.189 124.086266 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010150205 PEPMASS=124.039 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=MCE-DRUG NAME=nicotinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnccc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150205 SCANS=20481 41.038593 0.094 42.033821 0.349 46.065113 1.264 50.015137 0.109 51.022877 1.894 51.025684 0.071 52.018124 1.297 52.030708 0.481 53.01347 0.088 53.038517 17.575001 53.041447 0.441 53.044464 0.173 68.049355 1.577 78.033714 4.106 79.041565 2.543 80.043282 0.127 80.049339 33.096001 80.054787 0.603 80.057716 0.553 80.060188 0.34 80.06356 0.143 96.044304 33.063 96.051125 0.427 96.055405 0.463 96.058472 0.297 96.06311 0.145 111.031479 0.366 112.039291 0.156 124.017799 0.539 124.039352 100.0 124.04818 0.073 124.056107 1.002 124.060394 0.792 124.066849 0.319 124.072906 0.189 124.086266 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010150206 PEPMASS=124.039 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=MCE-DRUG NAME=nicotinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnccc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150206 SCANS=20482 41.038593 0.285 42.033806 1.056 46.065083 1.248 50.015137 0.33 51.022877 5.722 51.025684 0.214 52.018124 3.92 52.030708 1.453 53.01347 0.266 53.038513 53.104 53.041447 1.334 53.044464 0.523 68.049362 4.764 78.033707 12.407 79.041534 7.685 80.043282 0.383 80.049332 100.0 80.054817 1.821 80.057716 1.671 80.060188 1.026 80.06356 0.431 96.044296 99.898003 96.050957 1.291 96.055405 1.399 96.058472 0.897 96.06311 0.438 111.031479 1.106 112.039291 0.471 124.039352 12.17 124.04818 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010150207 PEPMASS=124.039 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=MCE-DRUG NAME=nicotinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnccc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150207 SCANS=20483 42.033855 0.134 46.065125 1.264 53.038654 0.153 68.049278 0.083 78.034218 0.084 79.042358 0.1 80.049393 5.351 80.054558 0.078 80.057709 0.075 96.044357 3.516 96.052147 0.07 124.017799 0.539 124.039352 100.0 124.056107 1.002 124.060394 0.792 124.066849 0.319 124.072906 0.189 124.086266 0.239 END IONS BEGIN IONS TITLE=CCMSLIB00010150208 PEPMASS=124.039 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=MCE-DRUG NAME=nicotinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cnccc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150208 SCANS=20484 41.038555 0.285 42.033794 1.056 46.065102 1.248 50.015152 0.33 51.022881 5.722 51.025684 0.214 52.018127 3.907 52.030724 1.453 53.013481 0.266 53.038521 53.104 53.041458 1.334 53.043045 1.098 53.044472 0.488 68.04937 4.764 78.033707 11.775 79.041534 7.685 80.049339 100.0 80.054825 1.821 80.057716 1.617 80.060188 1.026 80.063545 0.426 96.044304 99.898003 96.051033 1.291 96.055412 1.399 96.058479 0.89 96.063156 0.438 111.031471 0.969 112.039322 0.471 124.03936 12.17 124.04818 0.221 END IONS BEGIN IONS TITLE=CCMSLIB00010150209 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=MCE-DRUG NAME=SULFISOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=YZMCKZRAOLZXAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150209 SCANS=20485 41.026115 0.09 41.038685 0.172 42.02137 0.126 42.033924 42.805 42.036152 0.057 43.029175 0.44 51.022991 0.079 52.018288 0.068 53.038651 3.178 54.033894 3.657 55.029144 0.193 55.041721 1.898 56.049538 0.078 57.044895 0.051 59.060417 0.17 65.038559 12.585 65.040619 0.143 66.033867 2.381 67.029083 0.305 67.041656 0.215 68.036949 0.163 68.049484 0.969 69.044762 0.194 78.033852 0.086 80.049492 7.356 80.051636 0.079 81.044762 3.378 81.046921 0.056 82.040077 0.064 82.052589 8.324 82.05481 0.136 83.047844 0.127 83.060379 22.458 83.062637 0.288 83.065826 0.131 92.049446 13.346 92.052162 0.144 92.055504 0.207 92.059868 0.191 93.044846 0.147 94.040031 0.19 95.060432 3.845 96.044441 0.118 97.039696 0.423 98.047508 0.87 105.044823 0.445 106.040024 0.093 107.047867 0.36 107.060417 3.122 108.044395 12.183 108.048668 0.065 108.051613 0.147 110.060005 3.676 112.050629 0.366 120.055656 0.178 121.063454 0.069 122.071358 11.938 122.073509 0.095 122.076599 0.103 123.079437 0.061 124.065407 0.267 124.072548 0.063 124.077011 0.06 124.080055 0.199 124.086967 100.0 124.090622 0.933 124.093788 0.242 124.099968 0.064 124.103874 0.369 124.108116 0.404 124.114044 0.119 125.070938 0.133 140.082001 0.09 145.006775 0.307 149.716354 0.217 156.011475 7.969 173.523346 0.229 173.526306 0.066 186.023499 0.086 186.033447 11.783 204.0327 0.136 204.034958 0.081 204.044006 19.471001 204.058578 0.055 279.091583 17.562 END IONS BEGIN IONS TITLE=CCMSLIB00010150210 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=MCE-DRUG NAME=SULFISOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=YZMCKZRAOLZXAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150210 SCANS=20486 42.033806 2.633 54.033699 0.33 65.038437 10.474 66.03376 0.393 68.049332 1.244 80.049316 1.983 81.044563 1.206 82.052383 2.089 83.060188 7.725 83.066208 0.283 92.049362 28.851999 92.055504 0.448 92.059868 0.414 95.060219 1.571 98.047363 0.363 107.060234 1.568 108.044312 26.337999 108.051613 0.317 110.059959 7.947 120.055557 0.384 122.071251 3.714 124.065407 0.577 124.086945 100.0 124.103874 0.798 124.108116 0.873 124.114044 0.258 125.070915 0.288 156.011459 17.229 173.523026 0.495 186.033432 8.829 204.044022 24.094 279.091583 37.966 END IONS BEGIN IONS TITLE=CCMSLIB00010150211 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=MCE-DRUG NAME=SULFISOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=YZMCKZRAOLZXAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150211 SCANS=20487 42.033806 3.478 54.033699 0.436 65.038437 13.838 66.03376 0.52 68.049332 1.644 80.049316 2.62 81.044563 1.594 82.052383 2.76 83.060188 10.206 83.066208 0.374 92.049324 38.118999 92.055504 0.592 92.059868 0.546 95.060219 2.075 98.047363 0.48 107.060234 2.072 108.044281 34.798 108.051613 0.419 110.059952 10.499 120.055557 0.507 122.071228 4.906 124.086891 100.0 124.10807 0.883 156.01149 1.582 186.032959 0.4 204.044128 0.944 END IONS BEGIN IONS TITLE=CCMSLIB00010150212 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=MCE-DRUG NAME=SULFISOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=YZMCKZRAOLZXAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150212 SCANS=20488 92.0495 6.036 108.044388 8.682 110.060081 0.686 122.071274 2.182 124.065407 0.577 124.086945 100.0 124.103874 0.798 124.108208 0.873 124.114044 0.258 125.070915 0.288 156.011429 17.229 186.033386 8.45 204.043961 24.094 279.091431 8.678 END IONS BEGIN IONS TITLE=CCMSLIB00010150213 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=MCE-DRUG NAME=SULFISOMIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=YZMCKZRAOLZXAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150213 SCANS=20489 92.049545 1.885 108.044434 2.523 122.071411 0.671 124.087021 100.0 124.107979 0.739 156.011551 14.438 173.523026 0.978 186.033478 17.448999 204.044067 44.608002 279.091614 75.035004 END IONS BEGIN IONS TITLE=CCMSLIB00010150214 PEPMASS=637.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lonafarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4c3c(Br)cc(Cl)c4)CC2)CC1 INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 INCHIAUX=DHMTURDWPRKSOA-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150214 SCANS=20490 42.033936 1.749 44.049576 2.067 53.038544 2.364 55.041504 1.914 55.054234 9.702 56.049423 9.129 65.038528 2.922 67.041672 6.355 67.054047 20.719 68.049324 1.984 69.057297 1.763 69.069878 0.848 70.064766 2.344 79.054008 10.52 80.049484 6.757 81.069687 16.283001 82.065071 99.405998 83.049088 8.287 83.072838 1.484 84.080627 56.382 85.088448 6.213 95.048935 7.521 96.080727 7.343 97.088478 23.811001 98.096458 2.673 105.033562 2.369 108.080711 1.471 109.064774 3.08 110.059784 3.469 110.096611 1.807 111.104019 2.071 112.075607 8.061 123.043991 3.223 124.075752 6.7 125.083504 3.669 126.091339 100.0 126.093857 0.83 126.099709 1.655 127.099014 2.862 134.060654 2.02 136.112183 2.928 138.091324 1.969 139.09906 1.675 140.107071 7.383 149.707108 0.785 149.710068 1.725 149.712784 2.687 149.716446 9.193 149.719604 1.351 149.722137 1.004 150.09137 2.409 152.070511 3.157 152.107071 4.461 153.11441 3.236 164.107285 7.34 166.123001 50.112999 166.139572 1.466 173.521317 1.936 173.524658 4.41 173.532806 2.379 178.123169 4.445 180.138916 2.663 181.146622 5.974 182.104248 1.824 192.139069 3.819 194.154312 3.047 221.129059 4.631 235.145218 5.302 236.152267 1.496 346.000763 7.309 369.865387 5.891 383.881012 2.102 384.888275 11.235 385.894867 2.397 468.969849 22.275999 594.053345 12.15 620.032776 7.297 END IONS BEGIN IONS TITLE=CCMSLIB00010150215 PEPMASS=637.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lonafarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4c3c(Br)cc(Cl)c4)CC2)CC1 INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 INCHIAUX=DHMTURDWPRKSOA-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150215 SCANS=20491 53.038544 2.364 55.041504 1.914 55.054081 5.129 56.049385 9.129 65.038445 2.922 67.041565 2.436 67.054047 20.719 68.049324 1.984 69.057297 1.763 70.064766 2.344 79.054008 10.52 80.049355 2.34 81.069687 16.283001 82.064934 79.276001 83.048958 5.643 83.072838 1.484 84.080612 56.382 85.088448 6.213 95.048935 7.521 96.080688 7.343 97.088478 23.811001 105.033562 2.369 108.080711 1.471 109.064774 3.08 110.059784 3.469 110.096611 1.807 111.104019 2.071 112.075607 8.061 123.043991 3.223 124.075752 6.7 125.083504 3.669 126.091286 100.0 126.099709 1.655 127.099014 2.862 134.060654 2.02 136.112183 2.928 138.091324 1.969 139.09906 1.675 140.107071 5.756 150.09137 2.409 152.070511 3.157 152.107071 4.461 153.11441 3.236 164.107285 7.34 166.123001 50.112999 166.139572 1.466 173.524933 4.41 173.532806 2.379 178.123169 4.445 180.138916 2.663 181.146622 5.974 182.104248 1.824 192.139069 3.819 194.154312 3.047 221.129059 4.631 235.145218 5.302 236.152267 1.496 346.000763 7.309 369.865387 5.891 383.881012 2.102 384.888275 11.235 385.894867 2.397 468.969849 22.275999 594.053345 12.15 620.032776 7.297 END IONS BEGIN IONS TITLE=CCMSLIB00010150216 PEPMASS=637.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lonafarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4c3c(Br)cc(Cl)c4)CC2)CC1 INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 INCHIAUX=DHMTURDWPRKSOA-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150216 SCANS=20492 53.038544 2.982 55.041504 2.414 55.054081 6.47 56.049385 11.516 65.038445 3.686 67.041565 3.073 67.054047 26.136 68.049324 2.503 69.057297 2.224 70.064766 2.957 79.054008 13.271 80.049355 2.952 81.069687 20.540001 82.064934 100.0 83.048958 7.118 83.072838 1.872 84.080612 71.121002 85.088448 7.837 95.048935 9.487 96.080688 9.262 97.088478 30.035 105.033562 2.988 108.080711 1.856 109.064774 3.886 110.059784 4.375 110.096611 2.279 111.104019 2.612 112.075607 10.168 123.043991 4.066 124.075752 8.452 125.083504 4.629 126.091286 55.0 127.099014 3.61 134.060654 2.549 136.112183 3.694 138.091324 2.483 139.09906 2.113 140.106964 2.232 150.09137 3.039 152.070511 3.982 152.107071 5.627 153.11441 4.082 164.107285 9.259 166.123001 63.214001 166.139572 1.85 173.524185 5.563 178.123169 5.608 180.138916 3.359 181.146622 7.535 182.104248 2.301 192.139069 4.818 194.154312 3.844 221.129059 5.842 235.145218 6.688 236.152267 1.887 346.000763 9.22 369.865387 7.431 383.881012 2.651 384.888275 14.172 385.894867 3.024 468.972687 2.907 END IONS BEGIN IONS TITLE=CCMSLIB00010150217 PEPMASS=637.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lonafarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4c3c(Br)cc(Cl)c4)CC2)CC1 INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 INCHIAUX=DHMTURDWPRKSOA-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150217 SCANS=20493 82.064957 6.327 126.091278 100.0 126.099709 1.655 140.107101 5.756 173.532806 2.379 468.969604 22.275999 594.055664 2.742 620.032837 7.297 END IONS BEGIN IONS TITLE=CCMSLIB00010150218 PEPMASS=637.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Lonafarnib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4c3c(Br)cc(Cl)c4)CC2)CC1 INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 INCHIAUX=DHMTURDWPRKSOA-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150218 SCANS=20494 126.091309 100.0 173.525909 18.667999 468.969727 45.402 594.052856 68.261002 620.032654 15.399 END IONS BEGIN IONS TITLE=CCMSLIB00010150219 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150219 SCANS=20495 41.026058 0.51 41.03854 0.499 42.033859 19.198999 42.035992 0.542 56.049473 18.927999 56.054321 0.376 57.069809 8.361 59.539734 0.234 63.022961 0.175 65.038605 1.438 79.054283 0.122 82.065163 0.218 91.054222 8.907 95.049332 0.137 103.054283 1.727 105.06987 2.433 115.054283 1.717 116.062119 0.294 117.069862 0.558 128.062149 0.992 129.069977 0.518 130.07785 0.134 131.085617 2.947 133.101212 0.404 143.085678 0.773 149.715134 0.613 149.71785 0.503 158.096725 0.411 159.104477 0.424 160.112228 6.081 165.070114 0.265 166.077957 0.223 167.085587 0.185 173.522995 0.298 173.526138 0.217 173.528809 0.291 178.078079 0.469 181.101364 0.53 193.101501 0.221 238.131149 0.258 238.139969 0.248 238.145218 0.65 238.147964 0.522 238.159439 100.0 238.170792 0.466 238.173645 0.698 238.17746 0.268 238.181671 0.132 238.189667 0.125 238.215805 0.29 294.222107 76.640999 294.301239 0.525 END IONS BEGIN IONS TITLE=CCMSLIB00010150220 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150220 SCANS=20496 41.02602 0.666 41.03854 0.651 42.033794 25.049999 42.035992 0.707 56.049385 24.697001 56.054321 0.491 57.069809 10.91 91.054108 8.566 103.054184 0.651 105.069809 3.174 115.054199 0.807 117.069801 0.728 128.062103 0.578 131.085587 3.845 133.101166 0.463 143.085693 1.008 158.096878 0.33 159.104614 0.553 160.112228 6.214 173.522064 0.357 173.528809 0.38 181.101257 0.608 193.101532 0.288 238.131149 0.337 238.139114 0.324 238.159515 55.148998 238.215805 0.379 294.222107 100.0 294.301239 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010150221 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150221 SCANS=20497 160.112106 3.673 173.528076 3.672 238.159424 100.0 294.222778 10.213 END IONS BEGIN IONS TITLE=CCMSLIB00010150222 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150222 SCANS=20498 41.02602 2.659 41.03854 2.597 42.033794 100.0 42.035992 2.822 56.049385 98.589996 56.054321 1.961 57.069786 43.550999 91.054108 34.195 103.054184 2.599 105.069809 12.672 115.054199 3.221 117.069801 2.906 128.062103 2.307 131.085587 15.35 133.101166 1.849 143.085693 4.026 158.096878 1.316 159.104614 2.209 160.112228 24.805 173.530014 1.214 181.101257 2.426 193.101532 1.149 238.131149 1.344 238.139114 1.294 238.159897 70.987 END IONS BEGIN IONS TITLE=CCMSLIB00010150223 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150223 SCANS=20499 57.070053 0.352 173.52858 0.38 238.159439 40.384998 294.222046 100.0 294.301239 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010150224 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150224 SCANS=20500 57.070007 1.442 173.522064 0.647 238.159485 100.0 238.215805 0.687 294.222198 75.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010150225 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150225 SCANS=20501 41.02602 2.659 41.03854 2.597 42.033794 100.0 42.035992 2.822 42.036968 2.605 56.049385 98.589996 56.052723 1.947 56.054321 1.961 57.06979 43.550999 91.054108 34.195 103.054184 2.599 105.069809 12.672 115.054199 3.221 117.069801 2.906 128.062103 2.307 131.085587 15.35 133.101166 1.849 143.085693 4.026 158.096878 1.316 159.104614 2.209 160.112228 24.805 173.530014 1.214 181.101257 2.426 193.101532 1.149 238.131149 1.344 238.139114 1.294 238.159882 70.987 END IONS BEGIN IONS TITLE=CCMSLIB00010150226 PEPMASS=294.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Budipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150226 SCANS=20502 57.070007 1.442 238.15947 100.0 238.215805 0.687 294.222168 75.707001 END IONS BEGIN IONS TITLE=CCMSLIB00010150227 PEPMASS=356.102 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=MCE-DRUG NAME=1311385-35-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1 INCHIAUX=BBGHHIUQOKQCBW-LDZWZCGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150227 SCANS=20503 41.038689 0.633 42.033875 1.295 43.029167 1.009 44.03698 0.483 44.049538 85.386002 44.051723 3.406 46.028751 4.644 51.023006 5.953 53.038643 1.838 54.033958 0.313 55.054295 0.314 65.038597 16.23 67.054222 6.893 68.049522 0.474 70.028748 0.415 70.039803 2.079 72.044304 1.165 75.001175 0.97 75.022942 0.414 77.038574 4.951 79.054138 15.46 80.049385 1.649 82.064995 0.93 83.049164 0.456 89.071114 1.074 92.049461 6.954 93.033478 3.958 93.057358 2.364 94.065117 32.452 95.049118 45.693001 95.051834 0.42 95.05603 0.729 95.05954 0.911 96.044327 1.433 97.028358 1.089 102.012032 25.289 104.04937 1.934 105.033424 6.287 105.044731 2.939 107.012802 0.632 109.010681 0.35 110.060005 3.454 111.04409 3.188 120.044395 25.632 120.080681 1.501 121.028374 6.803 122.054878 0.39 122.057556 0.323 122.060074 58.910999 122.062401 0.655 122.068817 0.836 123.044067 1.812 124.03933 1.782 131.01268 0.848 132.080963 0.907 138.055069 10.418 139.039032 5.695 140.070633 0.511 148.039398 6.407 148.075699 0.911 149.016891 0.404 149.023438 9.979 149.711227 0.644 149.712936 0.925 149.715561 1.525 149.718506 1.111 149.720703 0.338 150.055099 11.779 164.07106 0.828 165.1026 6.048 166.05011 22.363001 167.034119 4.365 173.515396 0.812 173.521942 0.709 173.523514 1.011 173.52652 0.36 175.087128 3.223 176.070526 0.362 184.060776 14.503 192.065826 0.916 193.097656 7.182 194.024323 0.762 194.045151 37.247002 194.065857 0.657 201.067307 0.756 204.023285 1.231 209.09259 7.517 212.055801 72.762001 212.067337 0.382 219.077133 4.65 220.060699 0.853 237.087616 48.652 255.098129 100.0 267.05545 12.056 268.039062 1.322 285.066162 12.506 310.097717 2.582 320.082001 10.935 338.092499 10.059 356.103088 10.493 END IONS BEGIN IONS TITLE=CCMSLIB00010150228 PEPMASS=356.102 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=MCE-DRUG NAME=1311385-35-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1 INCHIAUX=BBGHHIUQOKQCBW-LDZWZCGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150228 SCANS=20504 42.03376 1.295 44.049496 85.386002 44.051723 3.406 46.028633 4.644 53.038521 0.695 65.038429 2.22 67.054039 5.109 70.039757 2.079 72.044136 0.915 77.038353 2.577 79.053986 15.46 80.049286 1.649 82.064796 0.93 89.071213 1.074 92.049294 4.789 93.033318 3.759 94.064919 28.976999 95.048927 45.693001 95.05603 0.729 95.05954 0.911 96.044235 1.433 97.028275 1.089 102.011986 25.289 104.049179 1.934 105.033295 6.287 105.044411 1.354 110.059875 3.454 111.044083 1.833 120.044304 25.632 120.080528 1.501 121.02829 6.803 122.060028 55.192001 122.068817 0.836 123.044022 1.812 124.039291 1.782 131.012589 0.848 132.080963 0.907 138.055069 10.418 139.039001 5.695 148.039383 6.407 149.023438 9.979 150.055267 7.605 164.07106 0.828 165.102676 6.048 166.050247 10.464 167.034195 4.094 173.515396 0.812 173.521942 0.709 175.087128 3.223 184.060898 14.503 192.065887 0.916 193.097702 7.182 194.024323 0.762 194.045303 37.247002 194.065857 0.657 201.067307 0.756 204.023376 1.231 209.092682 7.517 212.056 72.762001 219.077133 4.65 220.060669 0.759 237.087708 48.652 255.098236 100.0 267.055481 12.056 268.038849 1.22 285.066193 12.506 310.097717 2.582 320.082001 10.935 338.092499 10.059 356.103088 10.493 END IONS BEGIN IONS TITLE=CCMSLIB00010150229 PEPMASS=356.102 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=MCE-DRUG NAME=1311385-35-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1 INCHIAUX=BBGHHIUQOKQCBW-LDZWZCGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150229 SCANS=20505 42.03376 1.517 44.049393 100.0 44.051682 3.989 44.052689 3.032 46.028633 5.439 53.038521 0.814 65.038429 2.6 67.054039 5.983 70.039757 2.435 72.044136 1.072 77.038353 3.018 79.053986 18.106001 80.049286 1.931 82.064796 1.089 92.049294 5.608 93.033318 4.402 94.064919 33.937 95.048927 53.513 95.05603 0.854 95.05954 1.066 96.044235 1.679 97.028275 1.276 102.011887 29.617001 104.049179 2.265 105.033295 7.363 105.044411 1.585 110.059875 4.045 111.044083 2.147 120.044304 30.018 120.080528 1.758 121.02829 7.967 122.059967 64.637001 122.068817 0.979 123.044022 2.122 124.039291 2.087 131.012589 0.993 138.054947 12.201 139.039001 6.67 148.039383 7.503 149.023407 11.687 166.050156 12.255 167.034088 4.795 173.515396 0.95 204.023376 1.442 212.056366 2.075 END IONS BEGIN IONS TITLE=CCMSLIB00010150230 PEPMASS=356.102 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=MCE-DRUG NAME=1311385-35-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1 INCHIAUX=BBGHHIUQOKQCBW-LDZWZCGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150230 SCANS=20506 44.049587 28.283001 102.012138 4.241 122.060173 4.189 138.055435 1.525 150.055298 3.014 165.102661 3.753 166.050247 2.975 167.034088 1.517 175.087189 2.109 184.060883 9.877 193.097672 6.495 194.045303 25.559 194.065857 0.657 209.092651 6.615 212.056015 44.84 219.077179 3.179 220.061401 0.622 237.087723 48.652 255.098267 100.0 267.05545 7.962 285.066284 12.506 310.098297 2.582 320.082001 10.935 338.092529 10.059 356.103088 10.493 END IONS BEGIN IONS TITLE=CCMSLIB00010150231 PEPMASS=356.102 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=MCE-DRUG NAME=1311385-35-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1 INCHIAUX=BBGHHIUQOKQCBW-LDZWZCGGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150231 SCANS=20507 44.049633 63.394001 44.051903 1.089 89.071213 1.476 102.012207 12.395 122.06028 16.261999 132.080963 1.247 138.055313 3.691 149.023666 1.635 150.055252 10.452 164.07106 1.137 165.102692 8.312 166.050369 10.812 167.034393 3.849 173.521942 0.974 175.087082 4.43 184.060898 19.933001 192.065887 1.259 193.097717 9.871 194.024323 1.047 194.045303 51.191002 201.067307 1.039 209.092712 10.331 212.055984 100.0 219.077103 6.391 220.060059 1.042 237.087677 49.251999 255.09819 87.161003 267.055511 16.57 268.038849 1.676 285.066071 13.778 310.097076 3.282 320.082001 10.466 338.092438 5.464 356.103119 3.199 END IONS BEGIN IONS TITLE=CCMSLIB00010150232 PEPMASS=398.138 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=MCE-DRUG NAME=SD-06 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150232 SCANS=20508 42.033997 1.255 44.04958 2.315 44.236084 1.623 44.238548 2.126 54.03389 1.019 55.054321 1.939 56.049549 4.494 67.054268 4.711 70.028801 1.24 70.065155 7.625 80.049507 1.806 81.044731 1.568 82.065239 1.093 84.080818 4.635 94.065147 0.94 96.080788 0.891 98.060143 1.895 103.054314 0.825 105.044853 1.115 106.06543 1.418 115.054321 1.329 118.065193 1.339 119.06057 1.823 120.055687 1.802 130.065201 1.024 131.060333 2.588 132.055649 1.044 132.080673 1.303 133.076202 1.554 138.010757 3.503 142.065491 2.7 144.068039 1.126 145.076141 2.567 149.709656 0.507 149.712799 2.041 149.715759 2.904 149.71843 1.729 149.721436 0.601 149.729553 0.613 157.063416 3.262 157.076309 3.151 158.071487 5.024 159.091904 4.663 168.068253 1.339 169.076401 6.129 170.071625 2.906 171.079391 13.07 172.087097 1.36 173.517807 1.083 173.521988 1.035 173.523636 1.555 173.525925 1.558 184.087418 2.406 185.095551 0.997 186.102844 17.068001 204.080917 0.568 205.076797 2.123 206.084595 1.149 207.078903 0.938 215.037979 1.202 216.045486 1.119 216.081558 0.504 218.084595 0.576 228.045624 1.317 229.053436 1.461 231.092285 0.783 232.099991 1.067 241.053024 2.635 242.048309 3.215 243.068909 2.703 244.075958 1.423 244.100677 1.189 250.042374 0.877 253.05484 0.92 255.068665 1.718 257.059235 2.991 259.097839 1.476 260.10791 1.272 267.067749 2.382 268.051483 1.133 268.054382 6.007 268.064331 0.445 269.059296 21.469 269.084076 1.149 270.079346 1.479 270.102844 0.478 271.110352 1.106 273.114594 1.071 279.068878 4.768 280.065521 1.265 281.060394 6.073 282.067963 5.755 283.075348 8.212 287.129669 1.869 293.059509 1.337 294.070129 3.753 295.075043 6.808 296.095337 15.68 297.090576 3.195 306.079926 2.242 307.075073 6.731 308.082672 5.093 309.09082 6.486 311.106537 9.933 321.092346 1.01 323.106201 21.302999 340.131195 2.587 354.100311 3.086 380.126221 1.809 398.138153 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150233 PEPMASS=398.138 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=MCE-DRUG NAME=SD-06 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150233 SCANS=20509 42.033997 1.255 44.04958 2.315 44.236084 1.623 44.238548 2.126 54.03389 1.019 55.054333 1.939 56.049549 4.494 67.054276 4.711 70.028801 1.24 70.065155 7.625 80.049507 1.806 81.044731 1.568 82.065239 1.093 84.080818 4.635 94.065147 0.94 96.080788 0.891 98.060143 1.895 105.044914 1.115 106.06543 1.418 115.054276 1.329 118.065193 1.339 119.06057 1.823 120.055664 1.802 130.06514 1.024 131.060318 2.588 132.055649 1.044 132.080673 1.303 133.076202 1.554 138.010803 3.503 142.065491 2.7 144.068039 1.126 145.076141 2.567 157.063385 3.262 157.076309 3.151 158.071503 5.024 159.091904 4.663 168.068253 1.339 169.076416 6.129 170.071655 2.906 171.079407 13.07 172.087097 1.36 173.517807 1.083 173.526611 1.558 184.087418 2.406 185.095551 0.997 186.102875 17.068001 205.077072 2.123 206.084778 1.149 207.078903 0.938 215.037979 1.202 216.045486 1.119 228.045624 1.317 229.053436 1.461 232.100098 0.973 241.053024 2.635 242.04837 3.215 243.068909 2.703 244.075958 1.423 244.100677 1.189 253.05484 0.92 255.068665 1.718 257.059204 2.991 259.097839 1.476 260.10791 1.272 267.067535 2.382 268.054382 6.007 269.059265 21.469 269.084076 1.149 270.079346 1.479 271.110352 1.106 273.114594 1.071 279.068878 4.768 280.065521 1.265 281.060577 6.073 282.068054 5.755 283.075348 8.212 287.129669 1.869 293.059448 1.337 294.070129 3.753 295.075043 6.808 296.095337 15.68 297.090576 3.195 306.079987 2.242 307.075104 6.731 308.082611 5.093 309.09082 6.486 311.106506 9.933 321.092346 1.01 323.106201 21.302999 340.131195 2.587 354.10025 3.086 380.126221 1.809 398.138153 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150234 PEPMASS=398.138 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=MCE-DRUG NAME=SD-06 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150234 SCANS=20510 42.033997 5.844 44.04958 10.783 54.03389 4.746 55.054333 9.03 56.049549 20.931999 67.054276 21.943001 70.028801 5.775 70.065155 35.518002 80.049507 8.411 81.044731 7.303 82.065239 5.09 84.080818 21.587999 94.065147 4.378 96.080788 4.15 98.060143 8.827 105.044914 5.194 106.06543 6.607 115.054276 6.189 118.065193 6.236 119.06057 8.49 120.055664 8.391 130.06514 4.772 131.060318 12.054 132.055649 4.863 132.080673 6.068 133.076202 7.237 138.010803 16.316 142.065491 12.575 144.068039 5.246 145.076141 11.956 157.063385 15.193 157.076309 14.677 158.071503 23.402 159.091904 21.718 168.068253 6.235 169.076416 28.549 170.071655 13.536 171.079407 60.876999 172.087097 6.336 173.526611 7.257 184.087418 11.209 185.095551 4.643 186.102875 79.499001 205.077072 9.888 206.084778 5.354 207.078903 4.369 215.037979 5.597 216.045486 5.212 228.045624 6.135 229.053436 6.805 232.100098 4.532 241.053024 12.272 242.04837 14.973 243.068909 12.591 244.075958 6.63 244.100677 5.538 253.05484 4.287 255.068665 8.004 257.059204 13.933 259.097839 6.873 260.10791 5.927 267.067139 11.095 268.054382 27.982 269.059265 100.0 269.084076 5.35 270.079346 6.89 271.110352 5.153 273.114594 4.991 279.068878 22.205999 280.065521 5.894 281.060577 28.288 282.068054 26.808001 283.075348 38.25 287.129669 8.707 293.059448 6.227 294.070129 17.479 295.075043 31.709999 296.095428 73.032997 297.090576 14.881 306.079987 10.444 307.075104 31.35 308.082611 23.724001 309.09082 30.209999 311.106537 46.268002 321.092346 4.705 323.106262 99.227997 END IONS BEGIN IONS TITLE=CCMSLIB00010150235 PEPMASS=398.138 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=MCE-DRUG NAME=SD-06 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150235 SCANS=20511 44.236076 1.623 44.238567 2.126 173.517807 1.083 267.067505 1.18 323.106262 1.683 340.130157 1.194 354.100708 1.654 398.138275 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150236 PEPMASS=398.138 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=MCE-DRUG NAME=SD-06 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150236 SCANS=20512 44.236092 1.576 44.238522 1.994 267.067932 3.205 296.094208 1.732 311.106262 2.606 323.105896 6.753 340.131653 3.619 354.100006 4.316 380.126221 2.53 398.138 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150237 PEPMASS=423.287 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=MCE-DRUG NAME=USL311 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150237 SCANS=20513 41.038685 11.205 42.03392 7.389 43.054329 8.116 44.04958 0.298 53.013493 0.354 53.038658 1.086 55.041679 0.426 55.054268 30.351999 55.056305 0.182 56.049484 25.017 57.069962 0.608 58.065128 3.402 65.038605 0.263 67.041733 0.178 67.054199 2.232 68.049484 0.454 69.05732 0.604 69.069824 2.238 70.065132 5.211 72.080734 1.422 82.065117 1.23 84.080765 49.743999 84.08313 0.717 84.086288 0.521 84.089325 0.359 97.101234 0.233 98.096367 1.396 124.112099 0.506 126.105904 0.581 126.120628 0.194 126.127693 100.0 126.130058 1.281 126.133286 0.782 126.136597 1.668 126.144539 0.857 126.149536 0.824 173.523895 0.752 423.287354 8.84 END IONS BEGIN IONS TITLE=CCMSLIB00010150238 PEPMASS=423.287 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=MCE-DRUG NAME=USL311 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150238 SCANS=20514 42.033791 0.67 55.054115 4.899 56.049366 11.91 58.06501 1.592 67.0541 1.554 69.069664 1.03 70.06501 1.161 72.080627 0.95 82.065041 0.792 84.08062 24.424 84.086288 0.521 84.089325 0.359 98.096352 1.396 124.112099 0.506 126.105904 0.581 126.127594 100.0 126.136604 1.668 126.144539 0.857 126.149536 0.824 173.523895 0.752 423.287354 8.84 END IONS BEGIN IONS TITLE=CCMSLIB00010150239 PEPMASS=423.287 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=MCE-DRUG NAME=USL311 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150239 SCANS=20515 84.080429 1.058 126.127342 100.0 126.138062 1.286 423.287231 22.577999 END IONS BEGIN IONS TITLE=CCMSLIB00010150240 PEPMASS=423.287 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=MCE-DRUG NAME=USL311 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150240 SCANS=20516 42.033791 1.427 55.054119 10.43 56.049362 25.356001 58.06501 3.39 67.0541 3.309 69.069664 2.193 70.06501 2.471 72.080627 2.022 82.065041 1.687 84.080612 52.0 84.086288 1.11 84.089325 0.764 98.096283 2.06 126.127609 100.0 126.136757 1.732 173.524109 1.25 END IONS BEGIN IONS TITLE=CCMSLIB00010150241 PEPMASS=423.287 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=MCE-DRUG NAME=USL311 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150241 SCANS=20517 55.054089 0.386 56.049423 0.769 84.080704 3.571 98.096405 1.396 124.112099 0.506 126.105904 0.581 126.127686 100.0 126.136086 1.668 126.144539 0.857 126.149536 0.824 173.523727 0.752 423.288025 1.814 END IONS BEGIN IONS TITLE=CCMSLIB00010150242 PEPMASS=569.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CHEMBL474635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1 INCHIAUX=USNCWPSRPOWEBG-SSEXGKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150242 SCANS=20518 41.038673 0.34 42.033936 10.272 53.038715 0.283 55.054298 6.682 56.049503 1.6 58.028671 0.769 58.065147 14.19 68.04953 0.247 70.065063 4.027 72.080711 2.949 82.065247 0.247 84.080772 63.915001 84.083214 0.841 84.086174 0.982 84.089851 0.9 86.054459 0.432 86.059929 12.354 96.080856 0.255 111.091698 0.949 112.112106 100.0 112.116081 0.957 123.091721 0.284 129.102921 0.465 129.138626 56.726002 129.1409 0.691 129.14444 0.594 129.147751 0.706 149.708984 0.233 149.71225 0.338 149.715134 1.818 149.718399 0.965 149.721619 0.356 169.133835 1.582 173.516495 0.426 173.522476 0.949 173.526154 0.794 173.528732 0.586 322.31192 0.984 424.392517 1.647 495.464508 1.212 569.548157 6.713 END IONS BEGIN IONS TITLE=CCMSLIB00010150243 PEPMASS=569.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CHEMBL474635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1 INCHIAUX=USNCWPSRPOWEBG-SSEXGKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150243 SCANS=20519 56.049446 2.852 58.028671 1.371 58.065025 8.309 70.064995 7.18 72.080627 4.776 84.080666 100.0 84.086174 1.75 84.089851 1.605 86.054459 0.77 86.059921 22.028 111.091637 1.692 112.112015 73.762001 129.102921 0.83 129.138565 80.393997 129.147751 1.259 169.133896 2.82 173.516495 0.76 173.52272 1.691 173.528732 1.045 322.31192 1.755 424.392517 2.936 495.464508 2.16 569.548157 11.969 END IONS BEGIN IONS TITLE=CCMSLIB00010150244 PEPMASS=569.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CHEMBL474635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1 INCHIAUX=USNCWPSRPOWEBG-SSEXGKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150244 SCANS=20520 56.049446 2.852 58.028671 1.371 58.065056 8.309 70.065018 7.18 72.08065 4.776 84.080688 100.0 84.086151 1.75 84.089851 1.605 86.059937 22.028 111.091728 1.692 112.112045 73.762001 129.138687 29.062 173.528732 1.045 END IONS BEGIN IONS TITLE=CCMSLIB00010150245 PEPMASS=569.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CHEMBL474635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1 INCHIAUX=USNCWPSRPOWEBG-SSEXGKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150245 SCANS=20521 129.138229 100.0 173.52272 10.478 495.463898 13.382 569.548157 74.144997 END IONS BEGIN IONS TITLE=CCMSLIB00010150246 PEPMASS=569.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=CHEMBL474635 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1 INCHIAUX=USNCWPSRPOWEBG-SSEXGKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150246 SCANS=20522 58.064968 6.016 70.064964 6.542 72.080605 5.081 84.080627 91.222 84.086212 1.594 86.054459 0.958 86.059898 19.299999 111.091507 1.402 112.111969 73.092003 129.102921 1.032 129.138596 100.0 129.147751 1.566 169.133896 3.508 173.516495 0.945 322.31192 2.183 424.392517 3.652 495.465118 2.669 END IONS BEGIN IONS TITLE=CCMSLIB00010150247 PEPMASS=533.206 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=MCE-DRUG NAME=Oprozomib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 INCHIAUX=SWZXEVABPLUDIO-WSZYKNRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150247 SCANS=20523 41.038708 0.31 42.033939 2.245 44.049503 4.354 51.023003 1.311 55.05434 0.338 56.049473 1.372 56.979416 10.871 57.033569 0.463 58.065208 0.339 58.995056 0.708 62.015175 0.309 63.022987 1.384 65.038628 10.801 67.041496 0.895 68.049561 0.325 69.033493 2.839 69.057358 0.307 70.065132 4.962 74.06002 41.875 74.064552 0.791 77.038597 1.036 78.046471 0.527 79.054298 0.423 80.049599 0.312 82.028725 0.865 82.065132 1.513 85.028389 2.203 87.055374 0.767 88.039391 1.009 91.054283 43.980999 91.056915 0.574 93.069954 1.043 95.049217 2.864 96.044441 1.547 97.052223 1.145 98.00592 28.202 98.047592 0.294 98.060059 0.707 99.013496 0.775 100.021584 1.75 102.046478 1.044 103.054306 9.007 105.044754 0.305 105.069954 3.231 110.060188 1.755 112.021423 1.358 115.054337 1.192 117.057495 0.502 117.069939 1.412 118.065186 0.667 119.073044 0.314 119.081596 2.268 120.065659 2.763 120.080879 15.033 120.09079 0.65 125.017227 0.717 126.000862 100.0 126.00972 1.486 126.0224 0.793 126.046387 0.34 127.054527 0.373 128.016449 0.804 128.062164 5.946 129.069946 0.995 130.065231 1.136 131.049179 0.854 131.073181 1.243 131.085663 2.738 132.080887 1.634 134.096664 0.366 139.032608 0.704 141.070206 0.62 143.073151 0.597 143.085678 9.892 144.080994 3.652 145.064972 0.844 148.075867 0.287 149.710724 0.406 149.713821 1.094 149.716354 1.464 149.719513 0.315 155.060501 0.39 158.027405 3.081 158.096634 1.932 159.080734 1.131 160.112289 20.841 167.02771 17.664 170.096741 7.161 171.080765 1.674 172.076019 0.717 173.520752 1.01 173.523682 1.384 173.526657 1.197 176.107239 1.272 183.080597 0.758 188.107315 49.445 189.091339 5.012 189.102585 1.488 190.044342 0.773 195.022659 5.753 199.05397 31.058001 206.118042 29.009001 221.129059 0.445 227.049103 17.801001 229.134201 0.765 257.128937 2.361 264.044312 3.961 275.103882 0.644 275.139893 27.318001 275.174377 0.638 289.15567 1.701 296.070923 12.428 307.165985 21.795 314.081238 1.51 328.097321 1.707 469.15564 1.088 483.169006 0.935 501.180878 9.805 533.205688 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010150248 PEPMASS=533.206 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=MCE-DRUG NAME=Oprozomib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 INCHIAUX=SWZXEVABPLUDIO-WSZYKNRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150248 SCANS=20524 42.033905 0.743 44.049461 4.354 56.049316 0.897 56.979378 2.736 67.041496 0.895 69.033409 2.839 70.065048 2.644 74.059998 41.875 74.064552 0.791 82.028656 0.865 82.065056 1.513 85.028305 2.203 91.054176 30.902 96.044312 1.547 97.052101 1.145 98.005836 28.202 98.060059 0.707 99.013496 0.775 100.021561 1.75 103.054237 1.732 105.069885 3.059 110.060165 1.755 112.021423 1.358 115.054291 1.11 117.069885 1.412 118.065071 0.632 119.081604 2.268 120.065666 2.475 120.080887 15.033 120.09079 0.65 125.017227 0.717 126.000854 100.0 126.00972 1.486 126.0224 0.793 128.016449 0.804 128.062164 5.946 129.069824 0.995 131.049149 0.649 131.073425 0.986 131.085632 2.738 132.080841 1.265 139.032608 0.704 141.070206 0.62 143.085663 9.892 144.081039 3.652 158.027481 3.081 158.09668 1.932 159.080826 1.131 160.112274 18.795 167.027756 17.664 170.096741 7.161 171.080902 1.472 173.520782 1.01 173.524445 1.264 173.527679 1.197 183.080597 0.758 188.107361 49.445 189.091324 5.012 190.044342 0.773 195.022659 5.753 199.054001 31.058001 206.118057 29.009001 227.049103 17.801001 229.134186 0.765 257.128906 2.361 264.044312 3.961 275.103882 0.644 275.139923 27.318001 275.174377 0.638 289.15567 1.701 296.070923 12.428 307.165985 21.795 314.081238 1.51 328.097321 1.707 469.15564 1.088 483.169006 0.935 501.180878 9.805 533.205688 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010150249 PEPMASS=533.206 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=MCE-DRUG NAME=Oprozomib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 INCHIAUX=SWZXEVABPLUDIO-WSZYKNRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150249 SCANS=20525 42.033905 0.743 44.049461 4.354 56.049316 0.897 56.979378 2.736 67.041496 0.895 69.033394 2.839 70.065048 2.644 74.059937 41.875 74.064552 0.791 82.028656 0.865 82.065056 1.513 85.028305 2.203 91.054153 30.902 96.044312 1.547 97.052101 1.145 98.005836 28.202 98.060059 0.707 99.013496 0.775 100.021561 1.75 103.054237 1.732 105.069885 3.059 110.060165 1.755 112.021423 1.358 115.054291 1.11 117.069885 1.412 118.065071 0.632 120.080864 15.033 120.09079 0.65 125.017227 0.717 126.000839 100.0 126.00972 1.486 126.0224 0.793 128.016449 0.804 128.062164 5.946 129.069824 0.995 131.049149 0.649 131.073425 0.986 131.085632 2.738 132.080841 1.265 139.032608 0.704 141.070206 0.62 143.085648 9.892 144.081039 3.652 158.027481 3.081 158.09668 1.932 159.080826 1.131 160.112289 18.795 167.027756 17.664 170.09671 1.711 171.080902 1.472 173.524445 1.264 183.080597 0.758 188.107468 5.95 190.044342 0.773 195.022736 5.753 199.054108 11.047 206.118576 1.372 END IONS BEGIN IONS TITLE=CCMSLIB00010150250 PEPMASS=533.206 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=MCE-DRUG NAME=Oprozomib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 INCHIAUX=SWZXEVABPLUDIO-WSZYKNRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150250 SCANS=20526 74.059959 47.812 119.08152 7.719 120.065613 5.122 120.081116 3.144 160.112152 17.385 170.09671 11.942 173.527679 4.073 188.107269 100.0 189.091217 16.959999 195.022354 4.768 199.053894 42.094002 206.117996 98.724998 227.049057 50.195 257.128967 8.028 264.044159 7.935 275.103882 2.191 275.139954 92.969002 275.174377 2.17 289.155884 5.788 296.070923 42.296001 307.166077 74.174004 314.08139 4.327 328.096954 5.809 469.15564 3.702 501.180756 33.368 533.205688 2.473 END IONS BEGIN IONS TITLE=CCMSLIB00010150251 PEPMASS=533.206 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=MCE-DRUG NAME=Oprozomib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 INCHIAUX=SWZXEVABPLUDIO-WSZYKNRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150251 SCANS=20527 69.03347 1.758 74.060112 57.105999 91.05471 2.232 119.081703 3.643 120.065697 5.005 120.080978 4.066 126.001228 6.823 143.085815 1.749 160.112305 31.882 167.027725 4.563 170.096756 14.482 173.520782 2.044 188.107407 100.0 189.091431 10.137 195.022675 8.477 199.054016 62.813 206.118088 54.737999 227.049149 36.001999 229.134186 1.547 257.128876 4.774 264.044403 8.011 275.139893 49.501999 289.155365 2.602 296.070923 14.633 307.165833 25.924999 314.081116 3.054 328.098083 1.646 483.169006 1.892 501.181335 4.856 END IONS BEGIN IONS TITLE=CCMSLIB00010150252 PEPMASS=620.16 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=MCE-DRUG NAME=glesatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1 INCHI=InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) INCHIAUX=YRCHYHRCBXNYNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150252 SCANS=20528 51.898361 1.855 51.901188 2.009 67.053833 3.225 92.048874 2.923 149.698227 1.051 149.702042 1.161 149.705872 2.68 149.709778 3.262 149.714142 6.75 149.716522 7.843 149.721848 3.812 149.726471 2.593 149.730179 1.484 149.734238 1.194 149.741653 1.037 173.519638 3.259 173.522034 3.96 173.525131 4.384 173.532166 2.64 186.037292 2.416 197.028656 6.231 199.045181 2.154 210.078461 5.702 211.032608 2.798 212.039886 7.635 213.04834 1.846 223.032669 2.402 224.040161 20.624001 225.047958 8.469 226.055771 13.766 227.027191 3.92 240.035461 2.191 241.042923 9.759 299.108582 1.866 303.005981 2.527 350.075195 6.233 351.083588 5.263 352.092438 4.276 365.021088 8.316 367.037628 3.234 376.079193 1.783 380.032715 17.061001 392.032593 44.846001 393.04007 79.944 394.048065 28.938999 425.144745 25.641001 467.100861 100.0 545.092224 9.685 620.161011 24.643999 END IONS BEGIN IONS TITLE=CCMSLIB00010150253 PEPMASS=620.16 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=MCE-DRUG NAME=glesatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1 INCHI=InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) INCHIAUX=YRCHYHRCBXNYNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150253 SCANS=20529 51.898361 1.855 51.901188 2.009 67.053833 3.225 92.048874 2.923 173.519638 3.259 173.52594 4.03 173.532166 2.64 186.037292 2.416 197.028656 6.231 199.045181 2.154 210.078461 5.702 211.032608 2.798 212.039886 7.635 213.04834 1.846 223.032669 2.402 224.040161 20.624001 225.047958 8.469 226.055771 13.766 227.027191 3.92 240.035461 2.191 241.042923 9.759 299.108582 1.866 303.005981 2.527 350.075195 6.233 351.083588 5.263 352.092438 4.276 365.021088 8.316 367.037628 3.234 376.079193 1.783 380.032715 17.061001 392.032593 44.846001 393.04007 79.944 394.048065 28.938999 425.144745 25.641001 467.100861 100.0 545.092224 9.685 620.161011 24.643999 END IONS BEGIN IONS TITLE=CCMSLIB00010150254 PEPMASS=620.16 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=MCE-DRUG NAME=glesatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1 INCHI=InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) INCHIAUX=YRCHYHRCBXNYNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150254 SCANS=20530 67.053833 4.034 92.048874 3.657 173.532166 3.303 186.037292 3.022 197.028656 7.794 199.045181 2.694 210.078461 7.132 211.032608 3.501 212.039886 9.551 213.04834 2.31 223.032669 3.005 224.040161 25.798 225.047958 10.593 226.055771 17.219999 227.027191 4.903 240.035461 2.74 241.042923 12.208 299.108582 2.334 303.005981 3.161 350.075012 7.797 351.083588 6.583 352.092438 5.349 365.021088 10.402 367.037628 4.045 376.079193 2.231 380.032715 21.341 392.032684 56.097 393.04007 100.0 394.048065 36.199001 467.100647 22.164 END IONS BEGIN IONS TITLE=CCMSLIB00010150255 PEPMASS=620.16 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=MCE-DRUG NAME=glesatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1 INCHI=InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) INCHIAUX=YRCHYHRCBXNYNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150255 SCANS=20531 51.898365 2.021 173.52594 4.72 392.033417 3.085 425.145264 30.030001 467.101715 100.0 545.09259 11.343 620.161621 28.863001 END IONS BEGIN IONS TITLE=CCMSLIB00010150256 PEPMASS=620.16 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=MCE-DRUG NAME=glesatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1 INCHI=InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) INCHIAUX=YRCHYHRCBXNYNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150256 SCANS=20532 51.898357 1.855 51.901188 2.009 173.519638 3.259 350.07547 3.729 392.032013 10.012 425.144104 20.958 467.100159 100.0 545.091675 6.93 620.157104 4.073 END IONS BEGIN IONS TITLE=CCMSLIB00010150257 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150257 SCANS=20533 40.03088 0.093 41.026131 0.298 41.0387 0.242 42.033958 0.052 50.015213 0.124 51.023026 1.376 52.01828 0.25 52.030865 0.384 53.038685 0.422 54.010067 0.036 54.033932 0.74 54.046501 0.386 55.017948 0.029 55.041801 0.026 55.054371 0.027 56.049595 0.079 62.015171 0.175 63.022999 1.704 64.03083 2.138 65.026093 0.386 65.038635 9.192 65.04126 0.044 66.03392 0.075 66.046471 3.209 67.041718 0.967 67.054298 0.045 68.049553 0.071 69.057404 0.036 75.023026 0.17 76.030823 0.057 77.038666 2.624 78.033897 1.176 78.046486 0.193 79.04174 0.106 79.054329 4.535 79.056564 0.056 80.049568 0.658 80.062164 0.1 81.033585 0.071 81.057411 0.031 81.070053 0.05 82.041481 0.019 89.038643 1.355 90.033958 0.044 90.046486 0.992 91.041817 1.706 91.048149 0.022 91.050896 0.065 91.054314 15.494 91.056923 0.235 91.05999 0.043 92.037033 0.024 92.049568 3.566 92.052261 0.045 92.062164 0.295 93.051079 0.021 93.057411 9.271 93.060249 0.116 93.06292 0.027 93.069962 0.08 94.065224 0.031 95.049255 2.277 96.044479 1.142 98.060257 0.027 101.038696 0.064 102.033936 0.042 102.046539 0.033 103.041702 0.026 103.054344 0.084 104.049606 1.812 105.044868 0.311 105.057426 0.193 105.070007 0.103 106.065216 5.893 106.069405 0.062 107.073097 1.543 107.08551 0.022 108.04454 0.105 108.08078 0.062 109.052368 1.183 109.064987 0.043 110.060165 0.656 115.054337 0.048 116.049622 0.217 117.057465 4.714 117.060677 0.059 118.056786 0.035 118.060333 0.106 118.062622 0.04 118.065292 20.056 118.067894 0.322 118.070335 0.167 118.073776 0.056 119.04911 0.081 119.052162 0.019 119.057465 0.03 119.061546 0.052 119.064293 0.061 119.06736 0.326 119.073074 61.493 119.07515 0.487 119.077377 0.554 119.079498 0.123 119.080956 0.227 119.084595 0.049 119.08622 0.035 119.088722 0.149 119.092407 0.106 119.099434 0.025 120.044571 0.039 120.080887 3.194 120.082993 0.03 120.085869 0.021 121.088654 1.271 122.060211 0.086 122.096474 0.035 123.068146 0.022 124.075874 1.326 125.047279 0.03 129.044937 0.064 130.040192 0.021 132.0811 0.174 133.088898 0.088 134.070206 0.032 134.073486 0.024 134.076355 0.061 134.079193 0.039 134.082794 0.084 134.086334 0.157 134.090378 0.642 134.096542 100.0 134.099014 0.441 134.101807 0.839 134.105774 0.502 134.108963 0.108 134.112213 0.064 134.114975 0.33 134.11824 0.033 134.120346 0.258 134.125412 0.033 134.127487 0.144 134.191696 0.022 135.098221 0.025 135.104324 7.427 135.110474 0.07 135.11377 0.123 149.718369 0.156 163.039124 0.111 167.094055 0.044 173.514023 0.043 173.521851 0.06 173.526962 0.058 173.530991 0.058 240.139114 0.219 241.146637 0.122 286.127777 0.08 357.02417 0.055 357.126953 10.007 357.232666 0.076 END IONS BEGIN IONS TITLE=CCMSLIB00010150258 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150258 SCANS=20534 79.054123 1.188 91.054138 0.246 93.057236 0.411 95.049026 0.383 96.044266 0.331 104.0494 0.387 106.065071 2.792 107.072884 1.016 108.080544 0.164 118.065186 0.879 119.072937 32.445999 119.08168 0.598 119.088531 0.392 119.092644 0.279 120.080765 2.866 121.088577 1.846 122.060173 0.175 124.075714 1.077 134.096405 100.0 134.106186 1.324 134.114975 0.871 134.120346 0.682 134.127487 0.379 135.104202 18.259001 135.11377 0.323 149.718369 0.412 163.039124 0.292 167.094055 0.117 173.514023 0.114 173.521851 0.157 173.526962 0.154 173.530991 0.153 240.139114 0.577 241.146637 0.321 286.127777 0.211 357.02417 0.145 357.126953 26.4 357.232666 0.199 END IONS BEGIN IONS TITLE=CCMSLIB00010150259 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150259 SCANS=20535 79.054115 1.404 91.054138 0.291 93.057236 0.486 95.049026 0.452 96.044266 0.391 104.0494 0.458 106.065086 3.299 107.072884 1.201 108.080544 0.194 118.065239 1.039 119.072937 38.344002 119.081711 0.707 119.088531 0.464 119.092644 0.33 120.080765 3.387 121.088608 2.181 122.060173 0.207 124.075722 1.273 134.096436 100.0 134.106094 1.374 134.115005 0.879 134.120209 0.693 134.127426 0.347 135.104233 11.477 135.113754 0.215 173.522797 0.186 173.526962 0.182 240.138962 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010150260 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150260 SCANS=20536 134.096085 44.944 134.106918 0.54 135.103897 4.775 149.718369 1.559 163.038803 1.106 173.514023 0.431 173.520844 0.555 173.530991 0.581 241.146408 0.732 357.02417 0.548 357.126892 100.0 357.232666 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010150261 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150261 SCANS=20537 79.054153 0.252 104.049408 0.185 106.065041 0.924 107.072899 0.314 118.06485 0.149 119.072929 8.851 119.081558 0.149 120.080765 1.943 121.088547 1.405 124.075699 0.403 134.09642 100.0 134.106186 1.324 134.114944 0.871 134.120468 0.682 134.127533 0.379 135.104202 18.259001 135.11377 0.323 163.039719 0.156 167.094055 0.117 240.13916 0.577 241.146774 0.321 286.127777 0.211 357.128021 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010150262 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150262 SCANS=20538 79.054108 1.404 91.054138 0.291 93.057236 0.486 95.049026 0.452 96.044266 0.391 104.0494 0.458 106.065079 3.299 107.072884 1.201 108.080544 0.194 118.065239 1.039 119.072937 38.344002 119.081467 0.707 119.088531 0.464 119.092644 0.33 120.080757 3.387 121.088608 2.181 122.060173 0.207 124.075722 1.273 134.096436 100.0 134.106094 1.374 134.115005 0.879 134.120209 0.693 134.127426 0.347 135.104233 11.477 135.113754 0.215 173.522797 0.186 240.138962 0.173 END IONS BEGIN IONS TITLE=CCMSLIB00010150263 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150263 SCANS=20539 134.096085 44.944 134.106918 0.54 135.103928 4.775 149.718369 1.559 163.038803 1.106 173.520844 0.555 241.146408 0.732 357.02417 0.548 357.126923 100.0 357.232666 0.756 END IONS BEGIN IONS TITLE=CCMSLIB00010150264 PEPMASS=357.127 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=MCE-DRUG NAME=Pioglitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150264 SCANS=20540 79.054153 0.252 104.049408 0.185 106.065041 0.924 107.072899 0.314 118.06485 0.149 119.072937 8.851 119.081558 0.149 120.08075 1.943 121.088547 1.405 124.075699 0.403 134.09642 100.0 134.106186 1.324 134.114944 0.871 134.120468 0.682 134.127533 0.379 135.104202 18.259001 135.11377 0.323 163.039719 0.156 167.094055 0.117 240.13916 0.577 241.146774 0.321 286.127777 0.211 357.128021 0.909 END IONS BEGIN IONS TITLE=CCMSLIB00010150265 PEPMASS=477.238 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=MCE-DRUG NAME=Camizestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c(ccc3c2cn[nH]3)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F INCHI=InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1 INCHIAUX=WDHOIABIERMLGY-CMJOXMDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150265 SCANS=20541 41.038692 2.155 42.033916 3.873 44.04945 7.037 51.023006 4.675 53.038654 2.598 56.04948 2.623 61.0448 3.31 65.038582 1.591 67.041695 1.177 70.065094 50.186001 77.038612 5.262 79.05426 10.504 80.049446 3.494 89.038628 0.724 90.071335 19.344 92.049477 1.199 93.057266 0.765 94.065041 2.764 95.049194 8.882 104.049561 0.727 104.08699 15.296 105.044785 1.503 106.046402 1.409 106.065163 31.909 107.060211 4.7 115.054298 1.267 116.087044 37.546001 117.057457 0.732 119.060341 5.777 119.085793 2.934 120.068069 2.292 121.075729 1.639 124.037308 1.414 124.075737 11.039 126.052452 8.746 130.06514 1.084 131.060394 9.245 133.076096 100.0 133.084717 1.787 134.083939 3.993 142.065216 1.334 145.076187 3.563 148.087036 2.332 149.710938 0.975 149.71489 5.328 149.717972 2.983 149.720413 1.124 155.060425 1.6 156.068298 0.995 157.076202 3.811 158.083954 2.927 159.09137 1.877 168.081009 1.028 169.076294 16.306999 170.071732 1.771 171.079071 2.223 171.092209 2.028 173.519684 2.631 173.523026 2.956 173.526047 2.632 177.057495 0.932 190.065308 1.212 191.07309 0.95 194.060318 0.817 196.087112 3.653 197.095596 1.395 201.057297 0.935 202.065521 1.185 203.060623 1.341 203.073044 0.906 204.0811 2.762 205.076431 1.523 207.079544 1.644 208.087204 1.599 210.140244 2.211 214.065521 1.049 215.073395 0.954 216.068634 1.397 216.080994 1.037 217.076248 0.903 217.088913 0.827 218.084457 1.331 218.096756 2.702 219.091965 1.573 219.104767 0.92 220.087952 2.639 221.095413 5.648 222.103058 3.016 222.14064 58.405998 222.165894 1.775 227.061096 0.932 227.073273 1.061 228.081223 3.576 229.076492 4.291 230.071747 2.428 230.084244 1.678 231.079437 2.568 231.092102 1.418 232.08728 3.027 233.095978 1.421 234.988708 2.818 236.118713 1.959 244.099747 0.733 245.107834 5.421 246.103409 5.331 246.115402 2.183 247.110764 15.785 248.106339 10.728 249.114532 5.509 257.095123 1.293 259.0979 1.349 259.123108 0.822 260.106323 6.16 260.131104 0.911 261.114288 2.057 261.138763 1.455 262.12793 3.406 262.134186 3.926 263.129883 39.247002 266.090759 6.523 268.106506 16.604 273.114136 6.13 274.121918 20.811001 275.129913 10.25 285.113617 0.893 286.123047 1.404 289.145416 76.315002 301.14566 4.422 352.193542 7.322 374.159821 3.435 378.209473 49.367001 388.174652 3.415 477.159241 1.222 477.237885 45.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010150266 PEPMASS=477.238 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=MCE-DRUG NAME=Camizestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c(ccc3c2cn[nH]3)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F INCHI=InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1 INCHIAUX=WDHOIABIERMLGY-CMJOXMDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150266 SCANS=20542 42.033878 1.861 44.04945 7.037 56.049397 2.623 61.044678 3.228 70.065033 50.186001 79.054123 2.515 80.049217 1.61 90.071327 19.344 94.064987 2.764 104.08699 15.296 106.046402 1.409 106.065048 31.909 107.060211 4.7 116.087036 37.546001 119.06031 5.777 119.085793 2.934 120.067909 2.292 121.075729 1.639 124.037308 1.414 124.075668 11.039 126.052452 8.746 131.060364 9.245 133.076096 100.0 133.084717 1.787 134.084061 3.885 142.065338 1.334 145.076218 3.563 148.087173 2.327 157.076721 1.483 158.084015 2.927 159.09137 1.877 169.07637 16.306999 170.071732 1.771 171.079071 2.223 171.092743 2.028 173.519684 2.631 173.526001 2.632 196.087189 3.653 197.095596 1.395 207.079727 1.644 208.087311 1.599 210.140244 2.211 220.088181 2.639 221.095505 5.648 222.103271 3.016 222.140656 58.405998 222.165894 1.775 233.095978 1.421 234.988708 2.818 236.118713 1.959 245.108551 2.085 246.104172 5.331 247.110748 15.785 248.106476 10.728 249.114532 5.509 260.106415 6.16 261.114777 2.057 262.12793 3.406 262.134399 3.127 263.129944 39.247002 266.090759 6.523 268.106506 16.604 273.114807 3.309 274.122223 20.811001 275.130035 10.25 286.123047 1.404 289.145905 59.042 301.145905 4.422 352.193542 7.322 374.159821 3.435 378.209503 49.367001 388.174652 3.415 477.159241 1.222 477.237885 45.521999 END IONS BEGIN IONS TITLE=CCMSLIB00010150267 PEPMASS=477.238 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=MCE-DRUG NAME=Camizestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c(ccc3c2cn[nH]3)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F INCHI=InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1 INCHIAUX=WDHOIABIERMLGY-CMJOXMDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150267 SCANS=20543 42.033878 1.861 44.04945 7.037 56.049397 2.623 61.044678 3.228 70.06498 50.186001 79.054123 2.515 80.049217 1.61 90.071236 17.381001 94.064987 2.764 104.086929 9.895 106.046402 1.409 106.065048 31.909 107.060211 4.7 116.086967 22.598 119.06031 5.777 119.085831 1.716 120.067909 2.292 121.075729 1.639 124.037308 1.414 124.075668 11.039 126.05246 8.746 131.060364 9.245 133.076019 100.0 133.084717 1.787 134.084061 3.885 142.065338 1.334 145.076218 3.563 148.087173 2.327 157.076721 1.483 158.084015 2.927 159.09137 1.877 169.07637 16.306999 170.071732 1.771 171.079071 2.223 171.092743 2.028 173.519684 2.631 196.087189 3.653 197.095596 1.395 207.079727 1.644 208.087311 1.599 220.088181 2.639 221.095505 5.648 222.103271 3.016 233.095978 1.421 236.118713 1.959 245.108551 2.085 246.104172 5.331 247.110748 15.785 248.106476 10.728 249.114761 3.638 260.106415 6.16 261.114777 2.057 262.12793 3.406 263.130005 39.247002 266.091217 6.523 268.106659 16.604 273.114807 3.309 274.122223 20.811001 275.13028 8.772 286.123047 1.404 289.146118 51.638 END IONS BEGIN IONS TITLE=CCMSLIB00010150268 PEPMASS=477.238 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=MCE-DRUG NAME=Camizestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c(ccc3c2cn[nH]3)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F INCHI=InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1 INCHIAUX=WDHOIABIERMLGY-CMJOXMDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150268 SCANS=20544 70.06517 33.719002 90.071434 32.764 104.087112 25.908001 116.087151 63.591 119.085854 3.207 126.052437 3.432 133.076263 72.983002 173.526901 3.91 210.140244 3.746 222.140823 98.922997 222.165894 3.006 234.988831 4.773 249.114456 9.33 262.134399 5.297 263.129822 39.487999 266.09079 10.849 268.106506 22.986 275.130005 17.360001 289.145935 100.0 301.145905 7.489 352.193939 12.401 374.159821 5.818 378.209869 83.613998 388.175323 4.43 477.238525 14.675 END IONS BEGIN IONS TITLE=CCMSLIB00010150269 PEPMASS=477.238 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=MCE-DRUG NAME=Camizestrant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1Cc2c(ccc3c2cn[nH]3)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F INCHI=InChI=1S/C24H28F4N6/c1-15-9-19-18(4-6-21-20(19)11-30-32-21)23(34(15)14-24(26,27)28)22-5-3-16(10-29-22)31-17-12-33(13-17)8-2-7-25/h3-6,10-11,15,17,23,31H,2,7-9,12-14H2,1H3,(H,30,32)/t15-,23+/m1/s1 INCHIAUX=WDHOIABIERMLGY-CMJOXMDJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150269 SCANS=20545 70.064995 12.944 90.071228 11.96 104.086731 11.422 116.086891 41.291 119.085724 6.445 133.075958 12.424 173.525223 5.781 222.140244 50.084999 234.988556 5.331 249.114334 4.208 263.129944 8.216 266.089569 6.254 268.105927 9.226 275.129272 5.292 289.144989 28.615999 352.192963 10.936 378.20874 54.252998 388.174133 7.502 477.159241 2.685 477.237762 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150270 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150270 SCANS=20546 41.026096 1.918 41.038677 0.794 42.033909 0.509 44.049564 2.563 53.038635 0.496 54.03389 0.573 55.054264 10.828 56.049511 35.312 68.049477 0.258 69.069839 1.671 70.06501 2.824 71.0728 2.185 72.080605 0.39 84.080627 10.956 96.080772 0.853 98.096405 100.0 98.099457 1.252 98.103088 0.403 149.713394 0.389 149.716309 1.291 149.718353 0.241 173.516769 0.424 173.521637 0.321 173.525192 0.608 173.532608 0.354 291.125336 0.446 317.141144 0.612 372.113861 0.322 398.128754 1.174 469.202454 0.611 525.265808 3.183 END IONS BEGIN IONS TITLE=CCMSLIB00010150271 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150271 SCANS=20547 55.0541 2.973 56.049358 10.053 69.069687 1.715 70.064957 7.021 71.0728 5.434 72.080605 0.97 84.080627 27.240999 96.080635 1.115 98.096275 100.0 98.102928 1.003 173.516769 1.053 173.532608 0.881 291.125336 1.108 317.141144 1.522 372.113861 0.801 398.129028 1.768 469.202454 1.519 525.265808 7.915 END IONS BEGIN IONS TITLE=CCMSLIB00010150272 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150272 SCANS=20548 55.054073 3.441 56.049358 11.636 69.06971 1.985 70.064964 8.127 71.072769 6.29 72.080658 1.104 84.080627 26.306999 96.080635 1.291 98.096275 100.0 98.102928 1.037 173.516968 0.979 291.125336 1.283 317.141418 1.762 372.114594 0.928 END IONS BEGIN IONS TITLE=CCMSLIB00010150273 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150273 SCANS=20549 98.096214 29.355 173.516602 13.307 525.265808 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150274 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150274 SCANS=20550 55.054173 1.066 56.049366 3.423 69.069633 0.723 70.064934 2.102 71.072853 2.487 72.080551 0.97 84.080627 27.240999 98.096275 100.0 98.102928 1.003 173.532608 0.881 317.140625 0.755 372.113068 0.753 398.129028 1.768 469.202454 1.519 END IONS BEGIN IONS TITLE=CCMSLIB00010150275 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150275 SCANS=20551 44.979397 1.295 45.987171 1.263 46.995007 5.323 53.002243 0.222 54.010063 0.183 55.017899 0.116 55.934383 4.02 56.942234 1.923 56.979366 0.598 57.987179 0.137 61.010612 4.548 62.018421 22.704 62.989914 0.642 63.997734 0.396 67.508621 0.221 69.950027 0.258 70.957863 0.259 71.929214 0.85 72.93708 5.823 73.01062 0.621 73.944931 0.19 74.952736 0.389 76.018196 0.441 78.013359 0.384 78.033813 0.17 79.021164 3.78 81.950035 0.123 82.994965 5.144 85.945007 0.086 87.906418 0.606 88.914246 0.092 89.939835 0.277 90.947594 1.305 91.955467 0.095 98.989906 1.116 99.96051 0.091 100.914276 0.617 101.922058 0.679 102.929886 0.854 102.947685 0.11 103.029091 1.039 103.901367 0.458 104.036911 0.445 104.909149 0.138 105.916939 0.466 106.92469 0.267 110.980484 0.087 110.982918 0.132 110.984978 0.408 110.989807 100.0 110.992828 1.461 110.998192 0.858 111.001389 1.982 111.007423 0.502 116.909164 0.356 117.917046 0.265 117.953506 0.12 118.924797 4.159 118.942482 0.279 119.932648 1.679 120.940437 0.621 121.039665 0.189 121.911926 0.184 124.935265 0.343 130.039978 3.678 131.024033 0.735 131.047867 1.321 133.912003 0.303 133.948288 3.605 134.9198 0.514 134.9561 6.01 135.927597 0.213 135.945312 0.117 135.963974 1.226 136.935318 0.497 145.929596 0.12 147.927551 0.107 148.050613 0.155 149.70433 0.13 149.708252 0.178 149.713409 0.305 149.715775 0.486 149.718475 0.203 149.720673 0.185 149.730103 0.098 150.951035 2.165 151.958847 1.812 152.966583 0.532 158.034943 0.768 159.04277 4.05 160.050049 0.268 161.943222 2.543 163.940384 0.35 168.961731 0.235 170.071365 0.456 172.02179 0.978 173.029602 0.167 173.522705 0.255 173.525391 0.221 176.045563 1.04 178.946198 1.447 179.953888 1.56 186.029892 3.67 186.041168 2.254 187.032623 0.75 191.032608 0.448 196.956726 0.267 197.017181 0.089 209.058319 0.242 214.043564 0.556 223.943954 14.773 241.954636 0.956 242.038422 0.325 269.965179 0.294 269.978546 0.215 270.011261 0.188 270.016144 0.508 270.019714 0.306 270.033417 81.705002 270.04715 0.357 270.05069 0.518 270.055511 0.182 270.087769 0.246 270.101929 0.335 302.020111 0.187 302.059723 27.384001 END IONS BEGIN IONS TITLE=CCMSLIB00010150276 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150276 SCANS=20552 44.979279 0.811 45.987087 1.675 46.994888 4.005 55.934223 2.952 61.010426 2.258 62.01825 12.354 71.929031 0.958 72.936935 1.671 79.020859 0.691 82.994583 0.897 87.906403 0.774 90.947502 2.792 105.916779 0.439 106.92469 0.579 110.989487 100.0 110.998558 1.86 111.003052 1.559 111.007423 1.089 118.924599 1.783 118.942337 0.498 120.940285 0.543 124.935265 0.743 130.03952 0.608 133.948135 0.677 134.919785 0.561 134.955917 3.455 135.963913 0.424 136.93512 0.648 150.950958 3.296 151.958725 1.665 152.966415 0.754 158.034714 0.576 159.042404 1.038 160.050049 0.581 161.943146 3.919 168.9617 0.51 173.521606 0.552 173.5242 0.479 176.045258 0.685 179.953873 3.383 186.02948 3.502 209.057922 0.461 214.043488 1.019 223.943954 32.030998 241.954636 2.072 242.038208 0.464 269.965179 0.637 269.978546 0.467 270.033356 98.220001 270.087769 0.533 270.101929 0.725 302.020111 0.405 302.059723 59.373001 END IONS BEGIN IONS TITLE=CCMSLIB00010150277 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150277 SCANS=20553 62.018181 14.166 133.94812 1.626 151.958649 2.558 161.943054 9.209 173.521606 1.723 179.953934 3.968 223.943954 100.0 241.954803 2.238 270.034332 2.863 302.060211 8.133 END IONS BEGIN IONS TITLE=CCMSLIB00010150278 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150278 SCANS=20554 44.979279 0.811 45.987087 1.675 46.994884 4.005 55.934223 2.952 61.010426 2.258 62.018265 12.354 71.929031 0.958 72.936935 1.671 79.020859 0.691 82.994583 0.897 87.906403 0.774 90.947502 2.792 105.916779 0.439 106.92469 0.579 110.989471 100.0 110.998558 1.86 111.003052 1.559 111.007423 1.089 118.924599 1.783 118.942337 0.498 120.940285 0.543 124.935265 0.743 130.03952 0.608 133.948059 0.56 134.955917 3.455 136.93512 0.648 150.950958 3.296 151.958786 0.59 152.966415 0.754 158.034714 0.576 159.042404 1.038 160.050049 0.581 168.9617 0.51 176.045258 0.685 186.02948 3.502 209.057922 0.461 214.043488 1.019 242.038208 0.464 270.033447 24.826 END IONS BEGIN IONS TITLE=CCMSLIB00010150279 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150279 SCANS=20555 62.018379 3.322 110.989937 2.291 133.948349 0.511 151.958679 0.498 161.943466 0.936 223.944046 0.974 269.965179 0.648 269.978546 0.475 270.033264 100.0 270.087769 0.543 270.101929 0.739 302.020111 0.412 302.059631 13.989 END IONS BEGIN IONS TITLE=CCMSLIB00010150280 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150280 SCANS=20556 46.994892 0.698 61.010441 0.729 62.018215 18.003 110.989952 0.755 133.948059 1.141 134.919785 0.945 135.963913 0.714 151.95874 2.804 161.943146 6.601 173.5242 0.807 179.953857 5.697 223.94397 29.299 241.954575 3.489 270.033508 85.481003 302.059723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150281 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150281 SCANS=20557 46.994789 0.726 55.934078 0.489 61.010357 0.529 62.018143 2.251 82.994583 0.897 110.989464 100.0 110.998558 1.86 111.003052 1.559 111.007423 1.089 118.924255 0.531 130.03952 0.608 134.955582 0.655 158.034714 0.576 159.042404 1.038 160.050049 0.581 176.045258 0.685 186.02948 3.502 209.057922 0.461 214.043488 1.019 242.038208 0.464 270.033417 24.826 END IONS BEGIN IONS TITLE=CCMSLIB00010150282 PEPMASS=302.059 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=MCE-DRUG NAME=nocodazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1 INCHI=InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) INCHIAUX=KYRVNWMVYQXFEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150282 SCANS=20558 62.018436 3.235 110.989952 0.755 161.943298 1.12 223.944046 7.16 241.954483 0.808 270.033508 85.481003 302.059723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150283 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150283 SCANS=20559 40.030861 0.123 41.038696 0.194 41.757812 0.218 42.010128 0.943 42.033943 0.086 43.017948 0.474 46.995033 0.157 50.01519 13.671 51.023022 1.61 53.002262 0.147 53.038662 2.48 54.010128 0.136 55.017925 1.947 55.054337 0.501 57.033543 0.124 61.010723 0.375 62.018543 0.556 63.022995 0.186 63.026402 0.129 63.997746 0.166 65.038628 0.867 66.010048 0.063 67.017883 3.389 67.054276 0.225 68.025703 4.699 68.994858 0.05 68.997139 22.636 68.999329 0.165 69.033524 1.174 71.012787 0.804 71.049194 0.253 76.030823 0.059 77.038628 1.755 78.010071 4.574 78.012123 0.072 79.017746 0.515 79.021286 0.649 79.054268 0.593 81.033546 2.496 81.069939 0.086 83.01281 0.112 83.049187 0.472 91.017944 0.115 91.047691 0.09 91.054291 4.609 92.997154 0.098 93.033585 0.353 95.012848 0.31 95.049217 3.902 96.020645 12.424 96.023468 0.201 97.028503 1.013 99.044144 0.935 100.015533 0.068 102.046471 0.217 103.054298 9.311 105.044792 0.568 107.012787 0.107 107.049347 0.174 108.020645 0.065 109.028519 0.261 109.06485 0.055 111.007767 2.151 111.044174 1.879 119.049271 1.139 121.028526 0.218 123.044159 0.125 124.015602 23.302999 124.018135 0.204 124.020874 0.105 125.023361 0.2 127.039116 0.489 131.049316 6.882 135.007782 0.113 137.023544 0.911 137.059845 1.368 139.039215 0.665 141.070267 0.206 147.04422 2.02 149.023285 0.099 149.706726 0.08 149.713776 0.122 149.716858 0.155 149.720978 0.117 149.728973 0.067 152.010574 11.363 152.017685 0.095 164.960739 0.167 165.054977 0.274 166.991409 0.119 167.000916 0.536 167.007538 0.572 167.020767 0.156 167.023254 0.227 167.025726 0.555 167.034119 100.0 167.042435 0.719 167.04483 0.244 167.049866 0.122 167.060715 0.437 167.067642 0.709 167.077026 0.25 167.086212 0.156 169.064957 0.149 170.021286 10.293 170.029892 0.056 173.523438 0.114 173.525482 0.09 185.045059 0.171 192.960098 0.12 193.049835 9.374 193.060074 0.059 197.060028 0.106 201.092651 0.111 203.107025 0.127 210.965881 0.278 229.086655 1.203 253.086624 0.104 255.065292 0.089 271.09726 17.142 END IONS BEGIN IONS TITLE=CCMSLIB00010150284 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150284 SCANS=20560 41.0387 0.14 41.757359 0.209 41.759579 0.173 43.017952 0.401 46.995033 0.172 50.015266 0.137 53.038651 1.458 55.017921 2.132 55.054344 0.305 57.033443 0.116 61.010723 0.41 62.018543 0.609 63.026402 0.142 63.997746 0.182 65.038605 0.837 67.017876 0.673 67.054253 0.246 68.025627 0.231 68.997139 5.505 69.033493 0.806 71.012749 0.525 71.049194 0.277 77.038559 0.171 79.016922 0.114 79.021286 0.711 79.05426 0.649 81.033524 1.365 83.049164 0.362 91.047691 0.099 91.054298 2.583 93.033592 0.387 95.013 0.1 95.049194 1.048 96.020645 0.826 97.028511 0.82 99.044144 0.979 102.046486 0.14 103.054306 10.198 105.044647 0.15 107.049347 0.19 109.028503 0.286 111.007912 0.11 111.044189 1.912 119.049309 0.968 121.028572 0.239 124.015671 10.12 125.023308 0.205 127.039169 0.494 131.049347 7.537 137.023605 0.998 137.059937 0.849 139.039276 0.729 141.070267 0.226 147.044388 1.326 149.023285 0.108 152.010681 4.441 164.960739 0.183 165.054993 0.3 166.991409 0.13 167.000916 0.587 167.00766 0.627 167.034195 100.0 167.060852 0.478 167.067642 0.776 167.077026 0.274 167.086212 0.171 169.064957 0.164 170.021347 11.273 173.522903 0.125 185.045059 0.187 192.960098 0.131 193.049973 7.875 197.060028 0.116 201.092651 0.122 203.107025 0.139 210.965881 0.305 229.086655 1.318 253.086624 0.114 255.065292 0.098 271.09726 18.774 END IONS BEGIN IONS TITLE=CCMSLIB00010150285 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150285 SCANS=20561 41.0387 0.334 43.017952 0.957 46.995033 0.411 50.015266 0.326 53.038651 3.478 55.017914 5.087 55.054344 0.729 57.033443 0.277 61.010689 0.979 62.018517 1.453 63.997746 0.433 65.038605 1.997 67.017876 1.607 67.054253 0.587 68.025627 0.552 68.997131 13.133 69.033493 1.922 71.012749 1.251 71.049194 0.66 77.038559 0.408 79.016922 0.271 79.021294 1.696 79.05426 1.549 81.033524 3.256 83.049164 0.865 91.047691 0.235 91.054283 6.164 93.033592 0.923 95.013 0.239 95.049194 2.499 96.020645 1.971 97.028511 1.957 99.044144 2.335 102.046486 0.334 103.054298 24.330999 105.044647 0.359 107.049271 0.454 109.028503 0.681 111.007912 0.263 111.044189 4.561 119.049309 2.31 121.028572 0.569 124.015671 24.145 125.023308 0.488 127.039169 1.179 131.049347 5.772 137.023605 2.381 137.059937 2.024 139.039276 1.739 141.070267 0.539 147.044373 3.162 149.023285 0.258 152.010666 10.596 167.000916 0.697 167.00769 0.62 167.034241 100.0 167.060989 0.433 167.067657 0.743 170.021347 26.896 193.049973 3.158 255.065292 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010150286 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150286 SCANS=20562 41.757336 0.209 41.759579 0.173 55.018074 0.129 61.010849 0.109 62.018555 0.473 63.026402 0.142 68.997673 0.134 79.021271 0.544 91.054314 0.782 103.054359 1.054 107.049423 0.184 131.049332 7.537 137.059952 0.234 147.044525 0.171 152.011124 0.214 164.960739 0.183 165.054932 0.3 167.000885 0.587 167.007706 0.627 167.034164 100.0 167.060913 0.478 167.067657 0.776 167.076935 0.274 167.086212 0.171 169.064957 0.164 170.021515 0.285 173.522903 0.125 193.049957 7.75 197.060028 0.116 201.092651 0.122 229.086594 0.75 271.097321 3.105 END IONS BEGIN IONS TITLE=CCMSLIB00010150287 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150287 SCANS=20563 41.757389 0.209 41.759579 0.191 62.018612 0.252 79.021294 0.555 91.054413 0.362 103.054573 0.213 131.049362 6.979 165.055084 0.31 166.991409 0.196 167.000961 0.729 167.007553 0.565 167.03421 100.0 167.060684 0.482 167.067596 0.704 167.077194 0.219 185.045059 0.281 192.960098 0.197 193.050003 11.86 203.107025 0.209 210.965881 0.459 229.086685 1.984 253.086624 0.171 271.09726 28.275 END IONS BEGIN IONS TITLE=CCMSLIB00010150288 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150288 SCANS=20564 41.0387 0.334 43.017952 0.957 46.995033 0.411 50.015266 0.326 53.038651 3.478 55.017914 5.087 55.054344 0.729 57.033443 0.277 61.010689 0.979 62.018517 1.453 63.997746 0.433 65.038605 1.997 67.017876 1.607 67.054253 0.587 68.025627 0.552 68.997139 13.133 69.033493 1.922 71.012749 1.251 71.049194 0.66 77.038559 0.408 79.016922 0.271 79.021294 1.696 79.05426 1.549 81.033524 3.256 83.049164 0.865 91.047691 0.235 91.054283 6.164 93.033592 0.923 95.013 0.239 95.049194 2.499 96.020645 1.971 97.028511 1.957 99.044144 2.335 102.046486 0.334 103.054306 24.330999 105.044647 0.359 107.049271 0.454 109.028503 0.681 111.007912 0.263 111.044189 4.561 119.049309 2.31 121.028572 0.569 124.015678 24.145 125.023308 0.488 127.039169 1.179 131.049347 5.772 137.023605 2.381 137.059937 2.024 139.039276 1.739 141.070267 0.539 147.044373 3.162 149.023285 0.258 152.010681 10.596 167.000916 0.697 167.00769 0.62 167.034241 100.0 167.060989 0.433 167.067657 0.743 170.021347 26.896 193.049973 3.158 255.065292 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010150289 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150289 SCANS=20565 41.757336 0.209 41.759579 0.173 55.018074 0.129 61.010849 0.109 62.018555 0.473 63.026402 0.142 68.997673 0.134 79.021271 0.544 91.054314 0.782 103.054359 1.054 107.049423 0.184 131.049347 7.537 137.059952 0.234 147.044525 0.171 152.011124 0.214 164.960739 0.183 165.054932 0.3 167.000885 0.587 167.007706 0.627 167.034164 100.0 167.060913 0.478 167.067657 0.776 167.076935 0.274 167.086212 0.171 169.064957 0.164 170.021515 0.285 173.52301 0.124 193.049957 7.75 197.060028 0.116 201.092651 0.122 229.086594 0.75 271.097321 3.105 END IONS BEGIN IONS TITLE=CCMSLIB00010150290 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=MCE-DRUG NAME=Cardamonin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1 INCHI=InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ INCHIAUX=NYSZJNUIVUBQMM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150290 SCANS=20566 41.757389 0.209 41.759579 0.191 62.018612 0.252 79.021294 0.555 91.054413 0.362 103.054573 0.213 131.049362 6.979 165.055084 0.31 166.991409 0.196 167.000961 0.729 167.007553 0.565 167.03421 100.0 167.060684 0.482 167.067596 0.704 167.077194 0.219 185.045059 0.281 192.960098 0.197 193.050003 11.86 203.107025 0.209 210.965881 0.459 229.086685 1.984 253.086624 0.171 271.097229 28.275 END IONS BEGIN IONS TITLE=CCMSLIB00010150291 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150291 SCANS=20567 40.011246 0.217 41.026115 0.169 41.0387 2.516 42.03392 2.325 43.017952 4.386 43.05434 3.596 44.979454 18.444 46.995102 8.465 51.023052 0.21 53.038666 20.259001 55.054291 1.443 56.049557 0.222 57.033638 0.106 57.044762 0.867 57.987247 2.664 58.028793 2.045 58.995049 30.941999 58.997318 0.164 59.04924 0.154 59.990311 0.137 62.005985 1.008 65.038559 0.177 68.012909 1.749 68.049316 0.87 68.97937 2.677 69.044662 0.213 70.028725 0.579 70.065147 15.456 71.049156 0.982 72.080811 0.356 73.01075 0.147 73.039665 0.543 74.005844 0.564 75.013756 0.286 75.026436 0.104 77.038582 0.286 78.046402 1.117 79.054108 0.591 80.049545 0.57 81.033569 0.204 81.057419 0.426 82.065071 0.696 85.010712 1.803 85.03965 15.99 85.041969 0.13 86.005905 42.231998 86.008247 0.862 86.98996 0.224 87.02636 42.335999 87.028786 0.655 91.054207 1.231 94.065056 1.28 95.049126 0.533 96.044304 1.69 98.060074 1.13 99.026459 0.095 99.044029 0.543 100.021706 0.162 105.033524 1.18 106.041351 1.987 106.065063 2.886 107.049133 4.851 109.010689 0.149 109.07605 0.56 110.060059 0.289 113.03463 20.691 113.039246 0.158 113.044174 0.146 113.99353 0.093 113.996132 0.368 114.0009 88.525002 114.002991 0.447 114.005005 0.907 114.008682 1.196 114.015533 0.738 114.019432 0.521 114.026787 0.24 114.037247 90.522003 114.040894 0.941 114.04509 1.152 114.047432 0.097 114.051514 0.755 114.055283 0.633 115.021385 0.119 116.049728 0.326 116.070778 0.915 118.065033 0.092 119.049164 1.134 120.044441 0.268 120.057053 0.388 121.064743 0.345 122.060165 2.796 126.037415 0.223 126.055145 0.497 129.995529 0.274 131.049332 0.28 132.057098 0.133 133.028564 0.746 133.052353 0.737 134.036331 1.419 134.060135 23.473 134.069305 0.34 135.026367 0.109 135.044388 0.428 137.005722 5.404 137.07106 3.135 139.02153 0.939 139.086578 0.301 142.032333 4.363 142.050095 0.905 144.05574 0.442 146.060135 0.8 147.067978 0.296 148.075836 0.122 149.713364 0.099 149.715881 0.685 151.021393 0.562 153.037033 0.473 160.011688 0.734 160.018097 0.639 160.032883 0.136 160.035019 0.499 160.042923 100.0 160.050674 0.473 160.054153 1.962 160.067352 0.707 160.074295 0.729 160.083206 0.299 162.055298 2.62 163.021576 1.709 165.037476 0.204 165.066193 2.005 167.08197 0.467 173.029602 0.146 173.516739 0.208 173.522278 0.214 173.52446 0.295 173.53479 0.2 174.055161 0.113 178.032623 2.115 180.048187 3.987 183.076935 0.513 185.092453 0.366 189.024475 0.14 190.032349 0.143 190.050323 4.393 191.016602 0.221 193.061111 1.366 206.027405 0.429 207.053986 0.2 207.077042 9.344 208.043289 35.516998 208.089645 0.244 211.054718 0.255 211.071976 7.556 211.095535 0.214 215.049133 0.722 216.102676 0.884 227.049103 0.116 234.022598 3.6 252.03273 0.106 255.04393 0.798 275.086029 0.37 277.10144 0.82 280.067902 0.144 303.080536 0.51 305.096283 1.125 321.091156 1.503 331.074219 0.208 349.085968 7.097 366.112915 0.819 END IONS BEGIN IONS TITLE=CCMSLIB00010150292 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150292 SCANS=20568 40.011555 0.217 42.033756 0.49 43.017788 0.552 43.054192 0.283 44.979366 0.815 53.038509 1.081 55.054138 0.51 57.044651 0.354 58.994907 1.209 68.012909 1.749 68.049316 0.87 69.044662 0.213 70.028671 0.579 70.065063 9.409 71.049019 0.582 72.080742 0.244 74.005669 0.27 79.054039 0.591 82.065041 0.696 85.039497 6.269 86.005737 9.732 87.026184 7.143 91.054008 0.593 94.065056 1.28 95.049049 0.533 96.044304 1.69 98.059921 0.623 99.043869 0.52 106.065056 2.886 107.049118 4.851 109.07605 0.56 110.060059 0.289 113.034637 7.346 113.044174 0.146 114.000931 64.471001 114.008728 1.196 114.015533 0.738 114.019432 0.521 114.026787 0.24 114.037125 68.570999 114.045128 1.152 114.051514 0.755 114.055283 0.633 116.049728 0.326 116.070793 0.915 119.04911 1.134 120.044388 0.244 121.064743 0.345 122.060165 2.796 126.037415 0.223 126.055191 0.229 129.995529 0.274 131.049316 0.28 133.02861 0.746 133.052368 0.737 134.036285 1.419 134.06015 23.473 134.069305 0.34 135.044388 0.428 137.005737 5.404 137.07106 3.135 139.02153 0.939 139.086578 0.301 142.032257 2.796 142.050095 0.905 144.05574 0.442 146.060135 0.8 147.067978 0.296 151.021393 0.562 153.037033 0.473 160.011688 0.734 160.018097 0.639 160.042938 100.0 160.054276 1.962 160.067352 0.707 160.074295 0.729 160.083206 0.299 162.055313 2.62 163.021667 1.709 165.037476 0.204 165.066238 2.005 167.08197 0.467 173.516739 0.208 173.53479 0.2 178.032639 2.115 180.048233 3.987 183.076996 0.513 185.092621 0.366 190.050369 4.393 191.016647 0.221 193.061188 1.366 206.027298 0.354 207.053986 0.2 207.077042 9.344 208.043304 35.516998 208.089645 0.244 211.054718 0.255 211.072052 7.556 211.095535 0.214 215.049225 0.722 216.102676 0.884 234.02272 3.6 255.044022 0.798 275.086212 0.37 277.10144 0.82 280.067902 0.144 303.080627 0.51 305.096375 1.125 321.091217 1.503 331.074219 0.208 349.085999 7.097 366.112915 0.819 END IONS BEGIN IONS TITLE=CCMSLIB00010150293 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150293 SCANS=20569 42.033756 0.714 43.017788 0.806 43.054192 0.412 44.979366 1.189 53.038509 1.576 55.054138 0.744 57.044651 0.516 58.994907 1.763 68.012909 2.551 68.049316 1.268 69.044662 0.31 70.028595 0.844 70.064972 13.721 71.049019 0.849 72.080742 0.356 74.005669 0.394 79.054039 0.863 82.065041 1.015 85.039497 9.143 86.005737 14.192 87.026184 10.417 91.054008 0.865 94.065056 1.867 95.049049 0.778 96.044258 2.465 98.059921 0.909 99.043869 0.758 106.065056 4.209 107.049118 7.075 109.07605 0.816 110.060059 0.422 113.034523 5.821 114.000862 69.787003 114.008759 1.038 114.026787 0.35 114.037117 100.0 114.045128 1.679 114.051514 1.101 114.055405 0.924 116.049728 0.475 119.04911 1.653 120.044388 0.355 121.064743 0.504 122.060112 4.078 126.037415 0.325 126.055191 0.334 129.995529 0.399 131.049316 0.408 133.02861 1.088 133.052368 1.074 134.036285 2.07 134.060135 34.231998 134.069305 0.495 135.044388 0.624 137.005707 7.881 137.07106 4.572 139.021439 1.369 142.032257 4.077 144.05574 0.644 146.060135 1.166 147.067978 0.432 151.021393 0.82 153.037033 0.69 160.042938 30.865 162.055298 3.821 163.021667 2.492 165.066238 2.924 178.032639 3.084 180.048294 1.078 206.027557 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010150294 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150294 SCANS=20570 40.011585 0.181 70.028908 0.182 70.065277 3.004 96.044388 0.281 113.034828 4.412 113.044174 0.154 114.001091 44.441002 114.019669 0.277 114.037498 1.077 114.055389 0.26 116.070915 0.509 122.060661 0.284 134.060547 0.376 137.006378 0.288 139.021927 0.212 142.050171 0.634 160.011917 0.775 160.018097 0.675 160.04306 100.0 160.068039 0.372 160.074585 0.704 160.083206 0.316 162.055481 0.436 165.066498 0.337 167.08194 0.451 173.516739 0.219 173.53479 0.211 180.048431 2.95 183.07753 0.26 185.092896 0.187 190.050491 3.315 193.061279 0.847 206.027191 0.26 207.077194 9.866 208.043411 37.499001 208.089645 0.258 211.054718 0.27 211.07222 6.667 211.095657 0.174 215.0495 0.617 216.102859 0.594 234.022842 3.393 255.043839 0.842 275.087006 0.207 277.101257 0.866 280.067902 0.152 303.080597 0.483 305.096405 1.188 321.091248 1.587 331.074219 0.22 349.08606 7.493 366.112915 0.864 END IONS BEGIN IONS TITLE=CCMSLIB00010150295 PEPMASS=366.112 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=MCE-DRUG NAME=amoxicillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150295 SCANS=20571 40.011532 0.217 70.028687 0.221 70.065117 5.371 96.04438 0.637 113.034599 7.346 114.000885 64.471001 114.008713 1.196 114.015533 0.738 114.01931 0.521 114.037186 2.015 114.055077 0.521 116.070732 0.915 122.060196 0.514 134.060181 1.619 137.005737 0.604 139.02153 0.436 139.086578 0.301 142.050034 0.905 160.011383 0.562 160.042816 100.0 160.054276 1.962 160.067017 0.707 160.07402 0.729 162.055267 0.669 165.037476 0.204 165.066162 0.948 167.082001 0.467 180.048096 3.987 183.076736 0.513 185.092484 0.366 190.050278 4.393 191.016647 0.221 193.061127 1.366 206.027161 0.354 207.053986 0.2 207.076859 7.533 208.043137 22.370001 211.071915 7.556 211.095444 0.214 215.048996 0.722 216.10257 0.884 234.022598 3.6 255.044235 0.643 275.085785 0.37 277.101654 0.628 303.080658 0.51 305.096313 0.934 321.091156 1.2 349.085846 2.055 END IONS BEGIN IONS TITLE=CCMSLIB00010150296 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150296 SCANS=20572 40.018288 1.026 41.026104 18.112 43.029121 4.24 44.979424 17.412001 45.987206 0.357 46.995056 0.686 52.018269 0.568 53.026066 0.571 53.03862 6.823 54.033936 0.478 55.029125 5.958 56.013149 3.241 56.979404 28.231001 57.020947 6.873 58.028786 0.879 58.982464 0.749 59.990292 31.768 60.998104 0.658 67.029083 1.663 68.0131 2.34 68.036919 1.887 68.979362 2.058 69.044762 0.314 69.987198 2.335 70.982437 1.044 70.995049 0.717 71.990242 10.349 72.998131 0.578 74.005936 0.951 74.989937 1.756 78.033882 0.454 79.029083 0.28 80.036896 0.649 80.049431 6.57 81.044731 0.902 82.040039 0.442 82.98243 3.51 83.990257 21.58 84.008011 0.46 84.998032 0.504 86.00589 0.323 87.001175 7.409 90.000862 0.588 92.036842 0.479 92.97937 0.519 93.044769 0.796 94.040001 6.083 94.064911 0.964 94.995041 2.615 95.024063 1.187 95.047806 0.948 95.990242 0.372 96.002869 0.438 96.998108 2.915 97.010605 2.848 97.993362 2.26 98.005913 2.755 99.00116 11.62 99.98497 2.028 100.008995 51.248001 100.012016 0.451 102.000648 1.534 106.040047 0.46 107.047852 0.754 109.052238 0.517 110.005898 0.587 111.00119 1.652 112.009003 0.967 113.016876 0.875 114.012085 2.043 114.996132 2.521 116.004066 0.364 116.027695 1.288 119.060524 1.708 120.04425 0.898 120.055664 3.072 121.05088 0.319 122.058739 0.671 123.001213 0.648 123.018967 0.655 124.009018 16.528 124.01181 0.332 124.021553 2.183 124.050613 0.53 125.00425 11.697 125.01683 1.725 126.012085 100.0 126.01442 1.175 126.017548 0.75 126.037407 0.398 127.019913 52.625 127.022324 1.005 128.027405 0.85 133.006729 1.153 134.058777 3.811 135.05545 0.925 136.021667 2.648 138.012115 3.042 138.037384 1.202 138.996124 2.052 139.019989 6.697 141.011826 0.475 142.007034 4.577 142.973587 1.037 144.02269 3.378 147.055313 0.914 149.713394 1.458 149.716461 1.582 149.719681 0.756 151.020065 0.273 151.061356 0.366 152.016525 11.669 152.027878 0.419 152.034302 0.621 154.007065 0.484 155.014755 0.716 156.022659 0.381 164.016495 1.835 165.023132 1.36 166.030975 30.709 167.038727 1.055 168.022446 1.297 170.027237 8.315 171.022507 0.461 172.017975 2.438 173.519394 1.179 173.522095 1.032 173.524475 1.429 173.526886 0.559 173.528992 1.704 181.018143 4.331 181.984299 0.385 182.025909 7.68 183.033829 3.48 193.018112 1.128 199.994995 2.266 200.012939 2.245 207.022339 2.86 207.041077 0.892 208.995361 2.488 209.013153 17.0 209.038269 0.605 209.979309 1.335 210.020981 25.27 211.028458 1.396 211.995773 0.966 225.998566 1.518 227.005905 7.158 227.02507 1.468 241.039368 11.708 245.03418 1.343 252.98587 1.534 253.993073 2.878 257.033905 1.355 285.029358 38.223999 291.037048 1.956 301.006927 3.774 329.001373 5.993 335.027985 0.896 454.047882 1.975 END IONS BEGIN IONS TITLE=CCMSLIB00010150297 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150297 SCANS=20573 43.029018 10.95 44.979275 16.218 53.038479 4.348 55.02898 3.72 56.013145 2.209 57.02079 3.091 59.990223 2.021 71.990051 9.047 80.049309 14.254 83.98996 4.276 94.064911 2.491 97.010529 7.356 99.001022 12.014 99.98497 5.239 100.008865 4.386 102.000648 3.963 114.012085 5.276 116.027534 3.326 119.060524 4.411 120.04425 2.318 124.009239 6.343 124.021507 5.639 125.004227 30.209999 126.011978 100.0 127.019897 38.175999 128.027405 2.194 135.05545 2.39 136.021667 6.84 138.012054 4.799 138.037384 3.104 139.020386 3.636 142.007034 11.82 142.973587 2.678 144.022659 8.724 147.055313 2.362 152.016495 30.139999 164.016495 4.74 166.031052 26.664 167.038727 2.725 168.022446 3.349 170.027237 21.475 172.017975 6.296 173.518982 3.045 173.524704 3.413 173.528992 4.401 181.018173 11.187 182.02594 19.837 183.033829 8.988 193.018112 2.914 199.994995 5.853 200.012939 5.798 207.022339 7.388 207.041077 2.305 209.013275 28.368999 210.02095 65.267998 211.02832 3.606 211.995773 2.494 225.998566 3.92 227.005905 18.488001 227.025513 3.792 241.039459 26.694 245.03418 3.469 252.98587 3.963 253.993073 7.432 257.033905 3.501 285.029358 98.723 291.037048 5.051 301.006927 9.747 329.001373 15.479 335.027985 2.313 454.047882 5.1 END IONS BEGIN IONS TITLE=CCMSLIB00010150298 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150298 SCANS=20574 43.029018 10.95 44.979275 16.218 53.038479 4.348 55.02898 3.72 56.013145 2.209 57.02079 3.091 59.990223 2.021 71.990051 9.047 80.049309 14.254 83.98996 4.276 94.064911 2.491 97.010529 7.356 99.001022 12.014 99.98497 5.239 100.008865 4.386 102.000748 3.963 114.012085 5.276 116.02755 3.326 119.060524 4.411 120.04425 2.318 124.009239 6.343 124.021507 5.639 125.004227 30.209999 126.012047 100.0 127.019897 38.175999 128.027405 2.194 135.05545 2.39 136.021667 6.84 138.012146 4.799 138.037842 2.303 139.020386 3.636 142.007095 11.82 142.973587 2.678 144.02269 8.724 147.055435 2.362 152.016556 30.139999 166.031219 25.037001 172.018265 3.307 173.523743 3.064 173.528992 4.401 182.025986 12.541 183.034042 8.988 193.018112 2.914 199.995102 5.853 225.999908 2.09 227.006195 3.123 END IONS BEGIN IONS TITLE=CCMSLIB00010150299 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150299 SCANS=20575 102.000511 3.527 126.011902 100.0 127.019806 9.971 138.011871 3.18 138.037231 3.803 142.006805 4.42 144.022583 8.234 147.055191 2.818 152.016388 30.841 164.016449 5.806 166.030914 32.664001 167.038727 3.338 168.022446 4.103 170.027344 26.308001 172.017807 7.713 173.51918 3.73 181.018295 7.909 182.025955 23.187 183.033691 4.118 199.994812 4.624 200.013016 7.103 207.022659 9.05 207.041199 2.823 209.013275 34.751999 210.021042 68.440002 211.995773 3.056 225.998322 4.802 227.005966 22.648001 227.025513 4.645 241.039627 32.701 252.986023 4.855 253.993195 9.105 285.029846 32.696999 301.007111 10.174 329.002777 4.295 END IONS BEGIN IONS TITLE=CCMSLIB00010150300 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150300 SCANS=20576 116.027519 2.658 126.011971 47.235001 127.020279 1.966 138.037186 3.032 144.02269 5.343 152.016571 6.039 164.016602 2.498 166.030975 6.414 170.02713 19.27 173.518738 2.531 173.525558 3.457 181.018112 11.331 182.025879 20.094 183.033386 3.481 200.012711 2.122 207.021896 5.314 207.040939 2.313 209.01326 16.538 210.020874 66.112 211.02832 3.652 225.997864 2.675 227.005737 12.31 241.039261 22.284 245.03418 3.514 252.98555 1.888 253.992828 3.62 257.033905 3.546 285.029236 100.0 291.037048 5.116 301.006775 9.873 329.001068 15.68 335.027985 2.343 454.047882 5.166 END IONS BEGIN IONS TITLE=CCMSLIB00010150301 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150301 SCANS=20577 43.029018 10.95 44.979267 16.218 53.038456 4.348 55.02898 3.72 56.013145 2.209 57.02079 3.091 59.990223 2.021 71.990044 9.047 80.049309 14.254 83.98996 4.276 94.064911 2.491 97.010521 7.356 99.001053 12.014 99.98497 5.239 100.008865 4.386 102.000748 3.963 114.012085 5.276 116.02755 3.326 119.060524 4.411 120.04425 2.318 124.009193 6.343 124.021515 5.639 125.00428 30.209999 126.012085 100.0 127.019936 38.175999 128.027405 2.194 135.05545 2.39 136.021729 6.84 138.012146 4.799 138.037842 2.303 139.020386 3.636 142.007187 11.82 142.973587 2.678 144.022827 8.724 147.055435 2.362 152.016632 30.139999 166.031281 25.037001 172.018265 3.307 173.528992 4.401 182.026062 12.541 183.034027 8.988 193.018112 2.914 199.995102 5.853 225.999908 2.09 227.006195 3.123 END IONS BEGIN IONS TITLE=CCMSLIB00010150302 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150302 SCANS=20578 102.000511 3.527 126.011879 100.0 127.019699 9.971 138.011871 3.18 138.037231 3.803 142.006805 4.42 144.022568 8.234 147.055191 2.818 152.016342 30.841 164.016449 5.806 166.030869 32.664001 167.038727 3.338 168.022446 4.103 170.027222 26.308001 172.017761 7.713 173.519272 3.242 181.018326 7.909 182.025925 23.187 183.033691 4.118 199.994812 4.624 200.013016 7.103 207.022629 9.05 207.041199 2.823 209.013245 34.751999 210.020996 68.440002 211.995773 3.056 225.998413 4.802 227.005981 22.648001 227.025513 4.645 241.039597 32.701 252.986023 4.855 253.993195 9.105 285.029755 32.696999 301.00705 10.174 329.002777 4.295 END IONS BEGIN IONS TITLE=CCMSLIB00010150303 PEPMASS=454.049 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=MCE-DRUG NAME=CEFIXIME [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 INCHIAUX=OKBVVJOGVLARMR-QSWIMTSFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150303 SCANS=20579 116.027519 2.658 126.011993 47.235001 127.020279 1.966 138.037186 3.032 144.022736 5.343 152.016571 6.039 164.016602 2.498 166.030975 6.414 170.027069 19.27 173.525558 3.457 181.018036 11.331 182.025864 20.094 183.033386 3.481 200.012711 2.122 207.021896 5.314 207.040939 2.313 209.013123 16.538 210.020844 66.112 211.02832 3.652 225.997864 2.675 227.005661 12.31 241.039246 22.284 245.03418 3.514 252.98555 1.888 253.992828 3.62 257.033905 3.546 285.029144 100.0 291.037048 5.116 301.006775 9.873 329.00116 15.68 335.027985 2.343 454.047882 5.166 END IONS BEGIN IONS TITLE=CCMSLIB00010150309 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150309 SCANS=20585 40.018246 0.125 41.038605 1.265 42.033909 1.363 43.029137 0.278 43.054195 1.597 44.049465 0.16 50.015171 0.559 51.022984 3.342 52.01823 0.645 52.030807 8.482 54.033871 1.752 56.049522 0.307 57.069801 0.591 64.018181 0.1 66.033836 1.951 67.029076 0.332 67.041718 0.084 68.024284 1.889 68.049461 1.942 76.018188 0.246 78.033829 10.625 78.036148 0.136 79.029152 0.263 79.039024 0.121 79.041649 42.905998 79.043709 0.663 79.045898 0.079 82.028732 0.183 85.101097 2.114 92.037102 0.092 93.044746 9.532 93.047272 0.085 95.036522 0.097 95.05677 0.281 95.060341 62.411999 95.063194 0.716 95.066643 0.455 95.07132 0.352 95.074333 0.286 96.044395 0.907 100.112068 0.777 102.127647 1.602 103.029106 0.175 105.044724 0.294 111.031502 1.222 111.055313 0.161 119.047913 0.128 120.047722 0.157 120.050606 0.655 120.053108 0.291 120.055656 100.0 120.060318 0.857 120.063423 0.699 120.075584 0.339 121.039665 0.16 122.071472 0.144 127.122993 1.837 145.044022 0.134 145.050919 21.451 145.056747 0.165 147.066666 0.415 149.71344 0.162 149.716049 0.247 152.118454 0.19 162.077576 3.876 173.52356 0.171 173.525681 0.181 173.528549 0.181 202.134232 0.83 246.141556 0.183 246.150726 0.482 246.171951 24.268999 END IONS BEGIN IONS TITLE=CCMSLIB00010150310 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150310 SCANS=20586 41.038551 3.076 43.054195 3.884 44.049408 0.389 57.069786 1.437 68.024139 1.367 68.049278 0.541 78.033653 2.871 79.041504 3.329 85.101082 5.142 93.044632 1.203 95.060272 68.387001 95.066582 1.107 95.07132 0.856 95.074333 0.696 100.112068 1.891 102.127647 3.896 120.055595 100.0 120.063873 1.7 120.075584 0.825 122.071472 0.351 127.122993 4.469 145.050964 20.563 147.066666 1.01 152.118454 0.462 162.077621 8.888 173.52356 0.415 173.525681 0.44 173.528549 0.44 202.134232 2.02 246.141556 0.446 246.150726 1.173 246.171951 59.035 END IONS BEGIN IONS TITLE=CCMSLIB00010150311 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150311 SCANS=20587 41.038551 3.7 43.054188 4.671 57.069782 1.728 68.024139 1.645 68.049278 0.651 78.033653 3.453 79.041504 4.004 85.101128 1.489 93.044632 1.447 95.060249 82.249001 95.066574 1.332 95.071327 1.03 95.074333 0.838 120.055573 100.0 120.063828 1.658 120.0756 0.897 145.050949 24.73 173.528549 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010150312 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150312 SCANS=20588 41.038563 0.458 43.054226 1.227 44.049408 0.389 57.069794 0.613 85.101044 5.142 95.060249 58.224998 95.066582 0.979 95.071312 0.764 95.074333 0.571 100.112007 1.811 102.127579 2.163 120.055565 100.0 120.063904 1.7 120.075539 0.825 122.071472 0.351 127.122887 2.145 145.050949 15.863 147.066635 0.751 152.118561 0.462 162.077606 8.888 173.525681 0.44 202.134247 1.37 246.172119 10.249 END IONS BEGIN IONS TITLE=CCMSLIB00010150313 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150313 SCANS=20589 85.101173 2.499 95.060349 42.946999 100.112122 2.363 102.127686 4.869 120.055649 100.0 120.075645 0.576 127.123047 5.586 145.051041 11.544 147.066696 1.262 152.118332 0.545 162.077637 9.033 173.52356 0.519 202.134216 2.525 246.141556 0.557 246.150726 1.466 246.171906 73.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010150314 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150314 SCANS=20590 41.038555 3.7 43.054199 4.671 57.069801 1.728 68.024139 1.645 68.049278 0.651 78.033676 3.453 79.041519 4.004 85.101128 1.489 93.044632 1.447 95.060265 82.249001 95.066574 1.332 95.071327 1.03 95.074333 0.838 120.055588 100.0 120.063721 1.658 120.0756 0.897 145.050964 24.73 173.528549 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010150315 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150315 SCANS=20591 41.038563 0.458 43.054226 1.227 44.049408 0.389 57.069794 0.613 85.101028 5.142 95.060249 58.224998 95.066582 0.979 95.071312 0.764 95.074333 0.571 100.112007 1.811 102.127594 2.163 120.055565 100.0 120.063896 1.7 120.075539 0.825 122.071472 0.351 127.122879 2.145 145.050949 15.863 147.066635 0.751 152.118561 0.462 162.077606 8.888 173.525681 0.44 202.134109 1.37 246.172134 10.249 END IONS BEGIN IONS TITLE=CCMSLIB00010150316 PEPMASS=246.171 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=MCE-DRUG NAME=pinacidil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150316 SCANS=20592 85.101227 2.499 95.060425 42.946999 100.112122 2.363 102.127785 4.869 120.05574 100.0 120.075645 0.576 127.123138 5.586 145.051117 11.544 147.066696 1.262 152.118332 0.545 162.077744 9.033 173.52356 0.519 202.134216 2.525 246.150726 1.466 246.172028 73.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010150317 PEPMASS=318.206 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=MCE-DRUG NAME="(3S,11bS)-tetrabenazine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@H](CC(C)C)C(=O)C[C@@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 INCHIAUX=MKJIEFSOBYUXJB-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150317 SCANS=20593 43.017769 0.889 45.033546 0.74 51.022949 1.797 53.038631 0.72 55.017864 0.859 55.054218 1.247 56.049473 5.457 61.010353 1.242 65.038567 2.362 68.049339 1.224 71.085457 0.766 77.038551 9.203 78.046356 3.45 79.054176 9.896 81.069702 4.597 84.959435 2.307 89.038574 2.094 90.046379 1.994 91.054207 19.517 92.062019 0.908 93.069862 1.93 94.041229 0.495 95.049126 9.297 102.046387 3.636 103.054192 7.647 104.061996 2.299 105.033379 1.491 105.044678 1.48 105.069855 11.12 106.041351 0.473 107.04911 7.742 107.08551 0.57 112.111931 2.866 115.054222 19.253 116.062065 3.106 117.057274 1.779 117.069878 18.462 118.041306 2.759 118.065125 2.915 119.049103 7.203 119.085541 0.958 120.056931 2.797 121.064743 9.739 122.072617 1.844 127.05423 0.692 128.062073 2.263 129.033493 0.509 129.057205 0.476 129.06987 5.104 130.041367 1.086 130.065125 1.804 130.077744 0.789 131.049133 3.049 131.072968 4.61 131.085495 1.598 132.056976 1.019 133.028412 0.51 133.0522 1.084 133.064789 7.446 134.036301 0.562 134.072632 7.328 135.044052 8.429 135.080338 2.064 137.059662 1.753 143.049179 0.568 143.060349 0.684 143.084839 0.738 144.057007 6.186 145.052414 0.618 145.064804 19.635 146.060028 2.624 146.072662 4.218 146.096405 0.506 147.044037 0.58 147.067871 2.706 147.080444 3.689 148.051804 0.581 148.075714 5.553 148.088272 0.838 149.059799 3.658 149.704254 0.512 149.708084 0.779 149.713135 0.696 149.716171 1.86 149.717911 0.562 149.722824 0.691 149.727585 0.516 150.06752 14.219 151.038986 0.791 151.075378 1.957 155.06041 0.682 157.064865 0.601 158.072662 0.792 159.044083 0.693 159.067917 1.766 159.080521 8.152 160.073517 1.158 160.07579 4.426 160.088318 35.93 161.059784 8.228 161.083405 1.201 161.096176 2.231 162.067459 1.237 162.090836 1.193 162.97348 1.596 163.07547 1.241 164.083282 5.315 165.091064 77.260002 172.088547 1.523 173.059891 0.988 173.521484 1.346 173.524063 1.29 173.529755 0.836 174.05513 1.52 174.067703 1.174 174.091675 2.548 175.062958 0.723 175.075485 1.234 176.070801 6.576 176.083405 16.688999 177.076294 0.834 177.078613 4.373 177.091278 4.655 178.099075 1.423 179.10672 3.608 180.984497 1.665 187.099319 0.604 188.08345 2.913 188.107056 1.48 189.054901 0.502 189.09201 1.534 189.114944 2.678 190.086395 16.907 191.093964 1.289 191.106705 100.0 192.10199 26.754999 203.106766 3.139 204.102264 1.367 205.110016 5.757 219.101807 7.781 220.133408 84.93 256.93457 0.978 276.196594 1.698 318.206329 66.572998 END IONS BEGIN IONS TITLE=CCMSLIB00010150318 PEPMASS=318.206 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=MCE-DRUG NAME="(3S,11bS)-tetrabenazine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@H](CC(C)C)C(=O)C[C@@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 INCHIAUX=MKJIEFSOBYUXJB-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150318 SCANS=20594 43.017769 1.335 55.017738 1.102 55.054104 1.873 56.04929 1.997 61.010353 1.866 68.049278 1.839 71.085457 1.151 79.053963 2.901 81.069702 6.905 84.959435 3.466 91.054268 2.249 103.054306 1.593 105.069756 6.204 112.111931 4.304 117.069847 1.448 120.056786 1.151 121.06456 7.104 129.070007 1.708 131.085327 1.754 133.064743 4.376 134.072693 2.704 135.044083 2.521 135.080185 3.1 137.059311 2.043 143.084839 1.109 144.057434 1.648 145.064957 4.602 146.072723 3.709 147.080307 2.481 149.060135 2.13 150.06752 15.818 151.075455 1.446 158.072571 1.095 159.080963 4.42 160.073517 1.74 160.088333 43.377998 161.060043 3.566 161.082947 1.535 161.096222 2.678 162.0672 1.226 162.08992 1.077 162.97348 2.397 164.08342 3.706 165.09111 44.546001 172.088608 2.288 173.520706 2.021 173.529755 1.255 174.067703 1.763 174.092056 2.257 176.083542 25.069 177.076294 1.253 177.09137 6.213 178.099182 1.34 179.10675 5.42 180.984497 2.501 188.083527 4.376 188.106903 2.223 189.09201 2.304 189.115021 4.023 190.086517 12.357 191.10672 56.437 192.102142 11.363 203.106735 4.716 204.102432 1.716 205.110031 8.647 219.101624 4.953 220.133362 46.424999 256.93457 1.469 276.196594 2.55 318.206329 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150319 PEPMASS=318.206 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=MCE-DRUG NAME="(3S,11bS)-tetrabenazine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@H](CC(C)C)C(=O)C[C@@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 INCHIAUX=MKJIEFSOBYUXJB-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150319 SCANS=20595 43.017769 3.077 55.017738 2.54 55.054104 4.319 56.04929 4.603 61.010353 4.302 68.049271 3.902 71.085457 2.654 79.053963 6.687 81.069641 15.918 84.959457 7.989 91.054268 5.184 103.054306 3.673 105.069778 14.303 112.111877 9.923 117.069847 3.338 120.056786 2.653 121.06456 16.375999 129.070007 3.937 131.085327 4.043 133.064667 10.089 134.072693 6.234 135.044083 5.811 135.080246 7.147 137.059311 4.709 143.084839 2.556 144.057434 3.798 145.064957 10.609 146.072723 8.551 147.080307 5.719 149.060135 4.911 150.067596 36.464001 151.075455 3.334 158.072571 2.523 159.080704 10.19 160.073517 4.01 160.088409 100.0 161.060043 8.222 161.082947 3.539 161.096527 6.173 162.0672 2.826 162.08992 2.482 164.083588 8.542 165.091324 54.333 172.088791 5.274 173.529755 2.894 174.067703 4.065 174.092056 5.203 176.083664 57.792 177.076294 2.889 177.091522 11.166 178.099182 3.089 179.106842 4.976 188.083649 9.353 188.10704 5.126 189.092361 2.84 189.115402 8.271 190.086655 28.487 191.107025 72.833 192.102417 19.222 203.10733 3.197 204.102493 3.956 205.110474 9.357 220.13414 14.584 END IONS BEGIN IONS TITLE=CCMSLIB00010150320 PEPMASS=318.206 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=MCE-DRUG NAME="(3S,11bS)-tetrabenazine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@H](CC(C)C)C(=O)C[C@@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 INCHIAUX=MKJIEFSOBYUXJB-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150320 SCANS=20596 162.97348 2.397 165.091095 9.597 173.519638 1.654 180.984497 2.501 191.106888 2.088 192.102112 1.621 219.101456 1.904 220.133347 32.341 256.93457 1.469 276.196991 1.728 318.20636 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150321 PEPMASS=318.206 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=MCE-DRUG NAME="(3S,11bS)-tetrabenazine" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@H](CC(C)C)C(=O)C[C@@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 INCHIAUX=MKJIEFSOBYUXJB-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150321 SCANS=20597 68.049278 3.258 81.069763 12.043 84.959396 4.66 105.069679 2.879 112.111992 7.238 121.064552 3.933 133.064896 3.757 135.080048 2.675 150.067413 17.433001 159.081619 2.992 160.08812 25.784 161.09581 3.42 164.083191 4.637 165.091003 78.931 172.088409 4.022 173.521591 3.581 176.083221 16.580999 177.091263 11.008 179.106705 9.603 188.083405 7.753 188.106735 3.54 189.091827 4.083 189.11467 7.128 190.086136 7.929 191.106552 100.0 192.101944 20.134001 203.106567 8.356 204.102356 2.738 205.109818 15.322 219.101685 8.775 220.133255 82.261002 276.19632 4.519 318.205627 11.417 END IONS BEGIN IONS TITLE=CCMSLIB00010150322 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150322 SCANS=20598 41.038574 1.577 42.033764 0.486 43.054153 0.618 44.049389 34.977001 44.051628 1.111 45.033417 1.891 53.038631 0.394 55.017864 0.205 55.054153 16.528999 57.069771 3.003 57.934853 0.196 62.059818 100.0 62.063507 3.669 62.066132 1.877 65.038574 0.275 67.0541 6.731 69.069702 11.275 71.085342 0.697 73.028397 0.224 79.021133 0.461 79.0541 3.509 81.069702 4.599 83.085335 4.155 85.100906 0.611 91.054123 0.703 93.069778 3.343 95.049149 0.755 95.085426 3.615 97.06469 0.756 97.10099 2.767 98.059952 0.685 99.044037 0.284 107.085426 1.338 109.100998 1.758 111.116661 0.833 121.101097 2.588 123.116524 0.594 135.11676 2.62 149.132294 1.012 149.714188 0.82 149.717636 0.705 149.719925 0.309 151.148544 0.382 170.917404 0.974 173.519608 0.39 173.52298 0.46 173.525467 0.596 188.928482 0.737 247.242325 0.78 265.252594 0.865 265.255371 0.379 308.295288 2.543 309.279327 3.741 326.305695 11.684 END IONS BEGIN IONS TITLE=CCMSLIB00010150323 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150323 SCANS=20599 41.038536 1.577 42.033764 0.486 43.054153 0.618 44.049389 34.977001 44.051628 1.111 45.033417 1.891 53.03862 0.394 55.054096 16.528999 57.069748 3.003 62.059818 100.0 62.063507 3.669 62.066132 1.877 67.054024 6.731 69.069672 11.275 71.085289 0.697 79.021133 0.461 79.054031 3.509 81.069656 4.599 83.085297 4.155 85.100906 0.611 91.054016 0.703 93.069664 3.343 95.049187 0.373 95.085312 3.615 97.064629 0.756 97.100945 2.767 98.059837 0.627 107.085373 1.338 109.100967 1.758 111.116661 0.833 121.100998 2.588 123.116524 0.594 135.116653 2.226 149.132294 1.012 151.148544 0.382 170.917404 0.974 173.519608 0.39 173.525467 0.596 188.928482 0.737 247.242325 0.78 265.252594 0.865 265.255371 0.379 308.295593 1.51 309.27948 3.741 326.305695 11.684 END IONS BEGIN IONS TITLE=CCMSLIB00010150324 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150324 SCANS=20600 41.038536 4.239 42.033764 1.306 43.054153 1.662 44.049412 94.043999 44.05164 2.801 45.033428 5.085 53.03862 1.06 55.054092 44.442001 57.069744 8.073 62.059868 100.0 62.063496 1.797 62.065651 1.998 67.054024 18.098 69.069679 30.316999 71.085243 1.615 79.054016 9.435 81.069664 12.364 83.085312 11.172 91.054016 1.89 93.069672 8.989 95.049187 1.002 95.085342 9.719 97.064606 2.032 97.100945 3.042 98.059837 1.686 107.085365 3.597 109.100952 1.831 121.101013 2.773 135.116501 1.33 END IONS BEGIN IONS TITLE=CCMSLIB00010150325 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150325 SCANS=20601 44.049416 29.339001 44.051617 0.834 45.033386 0.799 55.054108 1.815 57.069729 1.387 62.059872 100.0 62.063488 1.935 62.065647 1.877 67.054024 2.06 69.069679 4.234 71.085327 0.697 79.021133 0.461 79.0541 0.578 81.069679 3.034 83.085327 3.471 85.100906 0.611 93.069641 0.887 95.085327 3.102 97.064651 0.593 97.101013 2.767 107.085381 1.223 109.101051 1.758 111.11673 0.833 121.101074 2.588 123.116524 0.594 135.116791 2.226 149.132507 1.012 151.148544 0.382 170.917496 0.974 173.518982 0.387 173.525513 0.474 188.928207 0.737 247.242584 0.634 265.255371 0.379 308.295868 1.51 309.279907 2.524 326.306458 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010150326 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150326 SCANS=20602 44.049305 21.858 44.051624 1.152 57.069836 0.397 62.059738 100.0 62.063519 3.804 62.06739 1.046 67.053955 0.508 69.069496 0.824 81.069557 0.969 83.085114 0.847 95.085182 1.045 97.100731 0.997 109.100716 0.611 111.116554 0.512 121.1008 1.169 135.116425 1.193 149.131866 0.542 170.917236 0.573 173.520218 0.404 173.525421 0.618 188.928833 0.571 247.242111 0.808 265.252594 0.897 308.295288 1.333 309.279205 3.878 326.305664 12.114 END IONS BEGIN IONS TITLE=CCMSLIB00010150327 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150327 SCANS=20603 41.038506 5.78 43.054192 2.083 44.049412 100.0 44.051636 2.699 44.052654 2.034 45.033443 4.056 55.054089 47.773998 57.069771 6.708 62.059872 98.208 62.063503 1.865 67.054024 18.065001 69.069679 30.327999 79.053993 7.777 81.069656 12.157 83.085304 12.073 91.054108 1.783 93.069641 9.55 95.085335 10.172 97.100945 3.573 98.059792 1.851 107.085342 3.266 109.10096 1.851 121.10112 2.694 END IONS BEGIN IONS TITLE=CCMSLIB00010150328 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150328 SCANS=20604 44.049408 29.941 44.051613 0.962 44.052723 0.63 45.033314 0.98 55.05415 2.049 57.069752 1.27 62.059868 100.0 62.063503 2.104 62.065632 1.893 67.05407 1.87 69.069664 4.36 71.085373 0.682 81.069672 2.862 83.08532 3.621 93.069633 1.007 95.08532 3.338 97.064621 0.717 97.100983 3.2 107.085434 1.022 109.101097 1.849 111.116669 0.874 121.101097 2.652 123.116493 0.738 135.116806 2.083 149.132553 0.961 173.525513 0.786 308.295532 2.026 309.279724 2.972 326.306488 0.796 END IONS BEGIN IONS TITLE=CCMSLIB00010150329 PEPMASS=326.305 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=MCE-DRUG NAME=n-oleoylethanolamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCO INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- INCHIAUX=BOWVQLFMWHZBEF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150329 SCANS=20605 44.049297 22.15 44.051636 1.181 62.059727 100.0 62.063519 3.739 62.065281 2.762 62.067383 0.867 69.069443 0.851 81.069466 1.1 83.08506 1.142 95.085129 1.117 97.100601 0.876 121.100815 1.26 135.116226 1.125 173.520218 0.668 247.242264 1.033 265.252716 1.208 308.296204 1.969 309.279388 5.153 326.305573 15.886 END IONS BEGIN IONS TITLE=CCMSLIB00010150330 PEPMASS=832.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Eptifibatide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1 INCHI=InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1 INCHIAUX=CZKPOZZJODAYPZ-LROMGURASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150330 SCANS=20606 54.033871 4.355 56.049515 12.495 58.99501 14.934 68.049446 13.727 70.064941 100.0 73.063248 14.432 75.022934 4.33 76.021561 6.538 77.038521 9.685 82.065063 4.631 84.08065 92.249001 93.057274 7.258 95.049171 6.55 98.005859 11.275 103.054146 6.432 109.075943 38.853001 115.054176 25.429001 117.057297 35.805 126.037155 68.210999 126.102455 12.039 127.08651 20.813 128.049316 5.436 130.06514 25.274 132.080704 36.594002 142.065063 12.495 149.713562 4.749 149.716446 14.735 149.720276 16.809 159.091766 88.484001 166.098007 14.132 167.073074 6.571 170.060349 19.865999 171.058868 36.830002 173.515625 16.704 173.523026 30.194 173.526993 27.841999 173.534775 13.789 180.113617 11.155 208.108749 11.248 211.122772 10.31 242.096451 13.34 END IONS BEGIN IONS TITLE=CCMSLIB00010150331 PEPMASS=832.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Eptifibatide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1 INCHI=InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1 INCHIAUX=CZKPOZZJODAYPZ-LROMGURASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150331 SCANS=20607 70.064934 100.0 73.063248 14.432 84.080605 92.249001 109.075943 38.853001 126.037094 33.439999 126.102264 12.039 127.08651 20.813 130.065216 20.983999 132.080566 13.251 149.720276 16.809 159.091812 58.207001 166.098007 14.132 170.060608 15.503 171.058868 36.830002 173.515625 16.704 173.527161 27.841999 173.534775 13.789 180.113617 11.155 208.108749 11.248 211.122772 10.31 242.096451 13.34 END IONS BEGIN IONS TITLE=CCMSLIB00010150332 PEPMASS=832.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Eptifibatide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1 INCHI=InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1 INCHIAUX=CZKPOZZJODAYPZ-LROMGURASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150332 SCANS=20608 70.064926 100.0 73.063248 14.432 84.080605 92.249001 109.075867 38.853001 126.03714 33.439999 126.102158 12.039 127.086609 17.601 130.065125 20.983999 132.080566 13.251 159.091782 58.207001 166.097748 14.132 170.060699 15.503 171.058716 13.367 173.515396 16.704 173.534637 13.789 180.113617 11.155 208.108246 9.445 211.123154 8.59 END IONS BEGIN IONS TITLE=CCMSLIB00010150334 PEPMASS=832.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Eptifibatide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1 INCHI=InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1 INCHIAUX=CZKPOZZJODAYPZ-LROMGURASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150334 SCANS=20610 70.064949 95.855003 84.080612 100.0 109.076256 17.591 126.037041 48.964001 126.102386 20.548 127.086418 38.506001 130.065338 27.98 159.091858 96.459 166.098389 17.052 170.060471 19.91 171.058914 68.139 173.515854 30.85 173.534943 22.5 208.109161 20.809 211.122467 19.075001 242.096451 24.679001 END IONS BEGIN IONS TITLE=CCMSLIB00010150335 PEPMASS=258.108 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=MCE-DRUG NAME=2'-C-methylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1 INCHIAUX=PPUDLEUZKVJXSZ-VPCXQMTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150335 SCANS=20611 40.018272 7.634 41.026093 0.032 42.03392 6.203 43.017811 0.227 43.029163 0.959 44.013172 0.626 52.015938 0.023 52.018227 12.315 52.020706 0.041 53.013496 0.029 53.997429 0.023 55.054115 0.162 55.934402 0.055 56.93486 0.026 56.942245 0.058 57.033375 0.097 57.94273 0.034 61.028355 0.059 66.021233 0.032 67.029083 8.887 67.031189 0.09 68.013092 6.961 68.015236 0.07 69.008354 0.323 69.044724 10.645 69.046928 0.101 70.028793 0.033 71.012718 0.047 71.02401 0.701 72.937111 0.067 79.021202 0.09 80.024551 0.028 83.049057 0.151 85.028282 0.312 85.039719 0.064 94.040016 5.965 94.04277 0.069 95.015907 0.035 95.018501 0.045 95.024002 38.119999 95.026779 0.496 95.029617 0.072 95.032486 0.03 95.034668 0.022 99.044029 0.062 101.949837 0.023 111.044029 0.17 111.97921 0.02 112.027832 0.019 112.032211 0.136 112.035477 0.034 112.038094 0.024 112.040993 0.136 112.045807 0.462 112.048073 0.398 112.050514 100.0 112.054115 1.137 112.057373 0.606 112.061562 0.086 112.064369 0.419 112.068314 0.315 112.073662 0.133 112.078972 0.067 112.083511 0.021 129.054443 0.161 134.9561 0.154 135.956528 0.074 135.959641 0.07 149.713715 0.028 149.716537 0.079 150.951065 0.047 151.951401 0.024 151.954453 0.03 173.517883 0.053 173.522888 0.044 258.109497 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150336 PEPMASS=258.108 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=MCE-DRUG NAME=2'-C-methylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1 INCHIAUX=PPUDLEUZKVJXSZ-VPCXQMTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150336 SCANS=20612 40.018188 0.153 42.033787 0.409 43.017792 0.646 52.018116 0.59 55.054085 0.463 57.033375 0.276 61.028355 0.168 67.028931 0.524 68.012924 0.334 69.044563 3.267 71.012718 0.133 83.049019 0.431 85.028236 0.888 94.03981 1.116 95.023849 8.123 99.044014 0.177 111.043823 0.304 112.03212 0.388 112.040245 0.387 112.050369 100.0 112.058235 1.729 112.064392 1.194 112.068489 0.899 112.073906 0.378 112.078972 0.192 129.054443 0.458 173.517883 0.151 258.109497 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010150337 PEPMASS=258.108 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=MCE-DRUG NAME=2'-C-methylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1 INCHIAUX=PPUDLEUZKVJXSZ-VPCXQMTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150337 SCANS=20613 40.018188 0.217 42.033787 0.579 43.017792 0.916 52.018116 0.836 55.054085 0.656 57.033375 0.391 61.028355 0.238 67.028931 0.743 68.012924 0.473 69.044563 4.629 71.012718 0.188 83.049019 0.611 85.028236 1.259 94.03981 1.581 95.023842 11.509 99.044014 0.251 111.044006 0.431 112.032135 0.411 112.0504 100.0 112.057915 1.663 112.06456 0.868 112.068573 0.876 112.073853 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010150338 PEPMASS=258.108 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=MCE-DRUG NAME=2'-C-methylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1 INCHIAUX=PPUDLEUZKVJXSZ-VPCXQMTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150338 SCANS=20614 111.04377 0.147 112.032112 0.423 112.050423 100.0 112.058067 1.783 112.064606 0.79 112.068665 0.907 112.073959 0.382 112.078987 0.18 129.054459 0.253 258.109497 0.827 END IONS BEGIN IONS TITLE=CCMSLIB00010150339 PEPMASS=258.108 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=MCE-DRUG NAME=2'-C-methylcytidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1 INCHIAUX=PPUDLEUZKVJXSZ-VPCXQMTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150339 SCANS=20615 95.024055 0.187 111.04361 0.236 112.040245 0.387 112.050293 100.0 112.058609 1.729 112.064178 1.194 112.068268 0.899 112.073891 0.378 112.078957 0.192 129.054428 0.458 173.517883 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010150340 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150340 SCANS=20616 41.038673 0.195 41.267887 0.192 41.803246 0.34 41.805408 0.247 42.033901 0.892 43.054329 0.127 44.013157 19.666 44.049515 4.029 51.022987 1.395 53.002247 1.545 53.038624 2.502 55.017883 0.286 55.05423 8.51 65.038567 0.823 69.013489 1.039 70.065079 4.306 71.02916 0.859 74.015099 5.997 75.022919 52.139999 75.025398 0.408 79.017845 0.214 80.0495 0.106 81.033478 0.258 85.04483 0.117 93.033516 1.218 95.029182 4.939 98.056198 0.149 98.05999 56.476002 98.0634 0.537 98.066193 0.698 98.071404 0.782 98.074654 0.553 99.024078 0.179 109.044876 0.191 110.060158 0.113 110.096237 0.519 111.044075 1.882 113.035103 0.201 113.037415 0.107 113.039726 35.022999 113.041908 0.138 113.043869 0.307 123.018768 0.358 123.024063 100.0 123.027519 0.984 123.030937 0.283 123.033058 0.93 123.035255 33.644001 123.040436 0.352 123.04483 0.367 124.032288 0.196 124.112 0.154 127.086601 0.623 138.127716 2.485 149.698929 0.14 149.702728 0.216 149.706619 0.325 149.710541 0.358 149.71463 0.64 149.717606 0.627 149.722763 0.423 149.726654 0.297 149.730576 0.209 149.734467 0.128 165.038284 0.378 165.046021 0.229 165.060593 0.159 165.063934 0.424 165.071167 77.629997 165.075424 0.137 165.079208 0.484 165.081787 0.252 165.08699 0.231 165.103531 0.393 166.086426 0.151 173.516785 0.207 173.522202 0.397 173.523819 0.342 173.526108 0.338 175.055969 0.223 194.097794 3.13 208.113388 0.192 220.113541 0.732 244.113556 0.122 246.129349 0.202 262.124023 3.811 291.15094 30.577 331.218292 3.925 376.239838 15.536 END IONS BEGIN IONS TITLE=CCMSLIB00010150341 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150341 SCANS=20617 41.803246 0.583 41.805408 0.422 44.013023 1.386 44.04937 2.402 53.038624 0.389 55.054058 6.493 70.064888 3.281 98.059891 96.705002 98.066376 1.196 98.071404 1.339 98.074654 0.947 110.096237 0.888 113.039803 0.409 123.023994 73.642998 123.033058 1.593 123.040344 0.602 123.04483 0.628 127.086594 1.067 138.127777 4.184 165.038284 0.648 165.046021 0.391 165.071198 100.0 165.08699 0.395 165.103531 0.673 173.516785 0.354 173.52121 0.68 173.525604 0.578 175.055969 0.381 194.0979 5.359 220.113708 0.835 262.124115 6.526 291.15094 52.358002 331.218323 6.721 376.239838 26.603001 END IONS BEGIN IONS TITLE=CCMSLIB00010150342 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150342 SCANS=20618 44.013023 1.386 44.04937 2.402 53.038624 0.389 55.054058 6.493 70.064888 3.281 98.059822 96.705002 98.066536 1.196 98.071404 1.339 98.074654 0.947 110.096237 0.888 113.039803 0.409 123.023979 73.642998 123.033058 1.593 123.040344 0.602 123.04483 0.628 138.127762 4.184 165.038284 0.648 165.046021 0.391 165.071228 100.0 165.103622 0.673 173.520828 0.572 175.055969 0.381 194.098114 1.625 END IONS BEGIN IONS TITLE=CCMSLIB00010150343 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150343 SCANS=20619 98.059998 68.735001 98.066124 0.982 123.024788 1.42 127.086594 1.426 138.127808 4.847 165.071167 100.0 165.08699 0.528 165.103424 0.67 173.521576 0.714 173.525604 0.773 194.097809 7.164 220.113708 1.117 262.124146 8.725 291.150848 69.994003 331.218231 8.985 376.239502 11.843 END IONS BEGIN IONS TITLE=CCMSLIB00010150344 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150344 SCANS=20620 41.803246 1.841 41.805408 1.334 98.059998 26.934 138.127716 2.313 165.071213 42.144001 173.516785 1.119 173.52124 2.147 194.098145 2.985 262.123932 4.681 291.151062 100.0 331.218506 10.252 376.23996 84.031998 END IONS BEGIN IONS TITLE=CCMSLIB00010150345 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150345 SCANS=20621 44.013023 1.386 44.04937 2.402 53.038624 0.389 55.054066 6.493 70.064888 3.281 98.059822 96.705002 98.066536 1.196 98.071404 1.339 98.074654 0.947 110.096237 0.888 113.039803 0.409 123.023987 73.642998 123.033058 1.593 123.040344 0.602 123.04483 0.628 138.127762 4.184 165.038284 0.648 165.046021 0.391 165.071228 100.0 165.103622 0.673 173.52005 0.453 175.055969 0.381 194.098114 1.625 END IONS BEGIN IONS TITLE=CCMSLIB00010150346 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150346 SCANS=20622 98.06002 68.735001 98.066124 0.982 123.024788 1.42 127.086594 1.426 138.127777 4.847 165.071167 100.0 165.103424 0.67 173.525604 0.773 194.097794 7.164 220.113708 1.117 262.124054 8.725 291.150787 69.994003 331.21814 8.985 376.239471 11.843 END IONS BEGIN IONS TITLE=CCMSLIB00010150347 PEPMASS=376.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Pipamperone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150347 SCANS=20623 41.803246 1.841 41.805408 1.334 98.060005 26.934 138.127716 2.313 165.071213 42.144001 173.52124 2.147 194.098145 2.985 262.123932 4.681 291.151001 100.0 331.218506 10.252 376.239868 84.031998 END IONS BEGIN IONS TITLE=CCMSLIB00010150348 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150348 SCANS=20624 44.049572 3.28 46.065216 39.513 46.067692 0.58 51.02298 1.87 53.03862 0.484 57.044777 1.636 65.038567 1.295 67.041664 0.345 71.060379 1.134 75.022903 1.199 76.018158 1.939 77.038574 0.986 78.033882 0.267 79.017883 0.467 79.054237 0.703 80.0495 0.359 84.983971 0.274 89.038536 0.913 91.054222 0.604 93.044785 0.565 94.052559 0.491 95.049149 3.921 96.044403 1.076 102.033844 0.673 103.041641 7.41 104.049492 4.352 105.033539 2.569 105.044685 0.653 106.028732 0.806 106.065178 1.775 111.994865 0.795 116.049492 0.373 117.057297 0.436 118.06517 1.016 119.049217 1.866 120.044418 5.093 120.080963 0.804 122.060234 0.293 129.021423 8.258 129.044769 0.444 130.005402 2.852 130.028778 6.789 130.039993 1.43 130.065125 1.139 131.036636 0.548 131.06041 1.556 132.044464 23.785999 132.068237 3.493 134.059631 0.604 135.031494 0.891 144.044571 0.907 146.060242 0.496 146.083908 2.139 147.091721 11.092 148.099533 3.278 149.702759 0.436 149.706604 0.32 149.71022 0.598 149.713364 0.334 149.715714 1.656 149.718491 0.68 149.724548 0.5 149.728256 0.501 149.731934 0.342 150.046585 0.268 150.054916 0.325 153.057343 2.178 158.060242 0.89 162.018646 5.006 164.049408 0.342 166.065277 0.544 173.521027 0.968 173.523575 1.091 173.526474 0.912 175.086807 10.685 176.034424 10.361 177.057404 0.355 179.060562 1.297 180.06839 1.388 180.089539 0.528 181.052368 1.229 192.068329 1.055 194.060303 0.439 196.075882 0.607 199.110687 0.639 207.055588 0.629 208.063385 1.376 209.04744 2.576 220.063324 0.678 221.047577 0.287 224.118683 0.577 225.126419 0.798 235.050583 1.052 236.058319 10.389 237.066116 0.359 238.074402 0.945 241.037155 0.348 252.065552 0.323 252.113098 0.453 253.121155 0.674 254.068893 1.527 254.08136 2.487 260.058472 0.751 263.081665 1.25 264.053223 9.275 266.08139 0.75 268.097015 0.799 279.041351 0.619 279.076843 24.844999 281.092133 1.138 281.116516 3.634 282.063965 2.473 297.087219 3.399 305.079865 0.281 309.111145 5.034 320.102783 0.377 324.045349 0.553 324.13446 100.0 324.156647 0.514 452.14856 19.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010150349 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150349 SCANS=20625 44.049587 3.28 46.06522 26.423 46.067692 0.58 57.044777 1.572 71.060349 0.94 104.049614 2.001 105.033569 1.792 106.065201 1.775 118.065323 1.016 119.04924 1.669 120.044502 1.753 120.081131 0.804 129.021439 3.571 130.028839 4.19 130.065063 1.139 132.04451 23.785999 132.068268 3.493 134.05925 0.604 144.044601 0.907 146.083923 2.139 147.091751 11.092 148.099533 1.054 158.060318 0.89 173.519989 0.968 173.526749 0.912 175.086838 10.685 176.034439 10.361 236.058334 1.52 238.074814 0.945 253.121094 0.652 254.081421 2.284 260.058472 0.751 263.081635 1.25 264.053375 3.603 266.081268 0.661 279.041351 0.619 279.077057 24.115 281.091675 0.561 281.116669 3.634 297.087097 1.217 309.111328 4.336 324.045349 0.553 324.134583 100.0 452.14856 19.184999 END IONS BEGIN IONS TITLE=CCMSLIB00010150350 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150350 SCANS=20626 44.049587 12.415 46.06522 100.0 46.067692 2.194 57.044777 5.951 71.060349 3.559 104.049614 7.571 105.033569 6.783 106.065201 6.717 118.065323 3.846 119.04924 6.315 120.044502 6.635 120.081131 3.041 129.021423 13.516 130.028839 15.859 130.065063 4.309 132.044495 90.017998 132.068268 13.221 134.05925 2.284 144.044601 3.431 146.083923 8.094 147.091751 41.977001 148.099533 3.989 158.060318 3.367 173.519714 3.665 175.086777 32.911999 176.034439 39.209999 236.058334 5.754 238.074814 3.578 253.121094 2.469 254.081421 8.645 263.081635 4.729 264.053375 13.636 266.081268 2.502 279.041351 2.344 279.077026 91.264 281.116669 13.752 297.087097 4.607 309.111328 16.408001 324.134674 25.483 END IONS BEGIN IONS TITLE=CCMSLIB00010150351 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150351 SCANS=20627 46.065231 3.513 129.021469 3.283 132.044647 1.263 147.091858 1.125 173.525909 0.875 175.086884 10.685 176.034424 0.693 260.058472 0.751 279.077332 2.729 281.091675 0.561 324.045349 0.553 324.134552 100.0 452.148315 4.772 END IONS BEGIN IONS TITLE=CCMSLIB00010150352 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150352 SCANS=20628 46.06517 3.479 129.021393 4.27 173.520355 2.527 173.527557 3.046 175.086868 3.425 324.134644 100.0 452.148651 64.079002 END IONS BEGIN IONS TITLE=CCMSLIB00010150353 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150353 SCANS=20629 44.049587 12.415 46.065228 100.0 46.067692 2.194 57.044777 5.951 71.060349 3.559 104.049614 7.571 105.033569 6.783 106.065201 6.717 118.065323 3.846 119.04924 6.315 120.044502 6.635 120.081131 3.041 129.021423 13.516 130.028839 15.859 130.065063 4.309 132.04451 90.017998 132.068268 13.221 134.05925 2.284 144.044601 3.431 146.083923 8.094 147.091751 41.977001 148.099533 3.989 158.060318 3.367 175.086807 32.911999 176.0345 39.209999 236.058334 5.754 238.074814 3.578 253.121094 2.469 254.081421 8.645 263.081635 4.729 264.053375 13.636 266.081268 2.502 279.041351 2.344 279.076996 91.264 281.116669 13.752 297.087097 4.607 309.111328 16.408001 324.134674 25.483 END IONS BEGIN IONS TITLE=CCMSLIB00010150354 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150354 SCANS=20630 46.065231 3.513 129.021469 3.283 132.044647 1.263 147.091858 1.125 173.525909 0.875 175.086899 10.685 176.034424 0.693 260.058472 0.751 279.077332 2.729 281.091675 0.561 324.045349 0.553 324.134521 100.0 452.148315 4.772 END IONS BEGIN IONS TITLE=CCMSLIB00010150355 PEPMASS=452.148 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=MCE-DRUG NAME=Betrixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ncc(Cl)cc2)c1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150355 SCANS=20631 46.06517 3.479 129.021393 4.27 173.520355 2.527 175.086868 3.425 324.134613 100.0 452.14856 64.079002 END IONS BEGIN IONS TITLE=CCMSLIB00010150356 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150356 SCANS=20632 52.351276 1.846 52.354446 1.995 67.054207 1.302 69.033295 10.754 94.065002 2.664 95.049133 0.746 122.059944 3.009 149.070953 1.728 149.702377 0.702 149.70636 0.539 149.710114 1.082 149.713318 2.534 149.716171 4.327 149.719925 1.254 149.722458 1.058 149.727966 0.629 153.05455 2.242 168.06488 1.375 168.078201 1.391 173.514435 1.198 173.517578 1.508 173.521393 0.73 173.523575 2.301 173.526276 1.956 173.528412 1.695 173.531555 1.151 177.066116 1.168 182.081375 2.341 184.096817 1.563 191.093246 2.31 195.076721 5.773 201.077789 1.623 215.093094 3.257 219.08812 4.029 226.060532 1.714 240.088547 3.509 263.094238 4.816 264.075775 1.047 264.08844 0.768 289.083221 1.772 294.099121 1.172 296.114746 0.542 303.100708 2.293 304.10675 1.501 307.093597 1.263 312.109894 2.387 319.094269 1.636 321.109833 1.406 328.14212 2.447 331.094666 2.575 332.103088 2.803 333.110596 1.169 335.089355 2.16 340.107819 1.184 341.117645 2.089 347.088562 2.947 347.127441 2.269 351.121857 1.167 360.098572 1.264 361.10498 4.039 362.112946 3.526 363.085602 1.837 365.138275 1.133 367.128876 3.147 375.120941 2.646 378.107849 4.14 382.143646 1.177 387.122467 1.408 390.14389 1.526 393.132324 5.232 395.127686 3.074 403.117432 1.632 405.132507 3.434 409.145905 1.167 413.139343 2.425 419.148224 1.491 421.126587 4.969 425.136871 1.729 436.152008 1.107 439.154877 1.784 441.133209 6.446 443.185944 1.751 451.173584 10.65 455.148895 1.555 456.154053 1.483 471.178955 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150357 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150357 SCANS=20633 52.351276 1.846 52.354446 1.995 69.033272 10.754 94.064919 2.664 122.059883 3.009 149.070999 1.728 153.05455 2.242 168.06488 1.375 168.078201 1.391 173.514435 1.198 173.517578 1.508 173.524216 1.677 173.528412 1.695 173.531555 1.151 177.066116 1.168 182.081375 2.341 184.096817 1.563 191.093246 2.31 195.076797 5.773 201.077789 1.623 215.093094 3.257 219.08812 4.029 226.060532 1.714 240.088547 3.509 263.094269 4.816 289.083221 1.772 294.099121 1.172 303.100708 2.293 304.10675 1.501 307.093597 1.263 312.110046 2.387 319.094269 1.636 321.109833 1.406 328.14212 2.447 331.094666 2.575 332.103088 2.803 333.110596 1.169 335.08963 2.16 340.107819 1.184 341.117645 2.089 347.088562 2.947 347.127441 2.269 351.121857 1.167 360.098572 1.264 361.10498 4.039 362.112946 3.526 363.085602 1.837 365.138275 1.133 367.128876 3.147 375.120941 2.646 378.107849 4.14 382.143646 1.177 387.122467 1.408 390.14389 1.526 393.132477 5.232 395.127686 3.074 403.117432 1.632 405.132507 3.434 409.145905 1.167 413.139343 2.425 419.148224 1.491 421.127228 4.969 425.136871 1.729 436.152008 1.107 439.154877 1.784 441.133911 6.446 443.185944 1.751 451.173859 10.65 455.148895 1.555 456.154053 1.483 471.178955 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150358 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150358 SCANS=20634 69.033272 100.0 94.064919 24.771999 122.059883 27.976999 149.070999 16.072001 153.05455 20.844 168.06488 12.79 173.517578 14.022 173.524216 15.598 177.066116 10.863 182.081375 21.771999 191.093246 21.483999 195.076843 53.685001 201.077789 15.088 215.092972 30.285999 219.087936 37.466 226.060532 15.936 240.088394 32.630001 263.09436 39.737 289.083221 16.478001 294.099121 10.899 303.100708 21.326 304.10675 13.96 307.093597 11.742 312.110046 22.198 319.094269 15.214 328.141998 22.750999 331.094666 23.945999 332.103973 16.447001 333.110596 10.868 335.08963 20.084 341.11731 13.488 347.088074 27.405001 347.127441 21.098 351.121857 10.856 361.104797 37.558998 363.085846 11.248 365.138275 10.533 367.126953 17.798 375.121613 24.608999 378.106567 12.609 393.132111 48.653999 395.125732 11.003 403.117981 15.177 405.133301 31.934 413.141357 19.021 421.127014 30.806999 441.13501 17.635 END IONS BEGIN IONS TITLE=CCMSLIB00010150359 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150359 SCANS=20635 52.351276 1.846 52.354446 1.995 173.514221 1.166 173.528412 1.695 173.531555 1.151 471.178772 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150360 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150360 SCANS=20636 69.033272 27.099001 168.078201 9.151 173.514633 7.883 184.096817 10.279 195.076599 8.729 215.093338 11.006 219.088348 21.823999 240.088806 13.711 263.094177 31.68 321.109833 9.246 328.142242 13.296 332.102509 18.436001 340.107819 7.787 341.117859 13.745 347.089417 11.416 360.098572 8.316 361.105316 15.909 362.112946 23.191999 363.085449 12.084 367.130035 20.701 375.119324 7.335 378.108276 27.232 382.143646 7.739 387.122467 9.265 390.14389 10.036 393.133331 14.128 395.128448 20.218 403.116852 9.76 405.131683 21.889999 409.145905 7.679 413.137634 15.951 419.148224 9.81 421.12738 32.687 425.136871 11.372 436.152008 7.283 439.154877 11.737 441.133575 42.398998 443.185944 11.517 451.173859 70.053001 455.148895 10.232 456.154053 9.752 471.180176 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150361 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150361 SCANS=20637 69.033272 100.0 94.064919 24.771999 122.059883 27.976999 149.070999 16.072001 153.05455 20.844 168.06488 12.79 173.517578 14.022 177.066116 10.863 182.081375 21.771999 191.093246 21.483999 195.076843 53.685001 201.077789 15.088 215.092972 30.285999 219.087936 37.466 226.060532 15.936 240.088394 32.630001 263.09436 39.737 289.083221 16.478001 294.099121 10.899 303.100708 21.326 304.10675 13.96 307.093597 11.742 312.110046 22.198 319.094269 15.214 328.141998 22.750999 331.094666 23.945999 332.103973 16.447001 333.110596 10.868 335.08963 20.084 341.11731 13.488 347.088074 27.405001 347.127441 21.098 351.121857 10.856 361.104797 37.558998 363.085846 11.248 365.138275 10.533 367.126953 17.798 375.121613 24.608999 378.106567 12.609 393.132111 48.653999 395.125732 11.003 403.117981 15.177 405.133301 31.934 413.141357 19.021 421.127014 30.806999 441.13501 17.635 END IONS BEGIN IONS TITLE=CCMSLIB00010150362 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150362 SCANS=20638 52.351276 1.846 52.354446 1.995 173.514221 1.166 173.531555 1.151 471.178741 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150363 PEPMASS=471.179 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=MCE-DRUG NAME=841290-80-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150363 SCANS=20639 69.033272 27.099001 168.078201 9.151 184.096817 10.279 195.076599 8.729 215.093338 11.006 219.088348 21.823999 240.088806 13.711 263.094177 31.68 321.109833 9.246 328.142242 13.296 332.102509 18.436001 340.107819 7.787 341.117859 13.745 347.089417 11.416 360.098572 8.316 361.105316 15.909 362.112946 23.191999 363.085449 12.084 367.130035 20.701 375.119324 7.335 378.108276 27.232 382.143646 7.739 387.122467 9.265 390.14389 10.036 393.133331 14.128 395.128448 20.218 403.116852 9.76 405.131683 21.889999 409.145905 7.679 413.137634 15.951 419.148224 9.81 421.12738 32.687 425.136871 11.372 436.152008 7.283 439.154877 11.737 441.133575 42.398998 443.185944 11.517 451.173859 70.053001 455.148895 10.232 456.154053 9.752 471.180176 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150364 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150364 SCANS=20640 51.023048 0.318 53.03867 0.363 63.022987 0.611 65.038589 7.817 75.02298 0.607 76.030769 0.47 77.038597 0.604 79.041618 0.47 80.025658 0.623 80.049545 0.292 89.038628 1.305 90.033821 1.993 90.046432 0.444 91.041611 0.306 91.05423 2.296 92.025719 0.32 92.049469 4.758 93.05735 0.307 95.036522 0.304 95.049149 2.85 102.033859 0.71 103.041634 7.12 104.049461 3.225 105.044724 0.484 106.065102 0.586 116.036903 0.763 116.049492 2.216 117.057297 2.988 118.028755 2.118 118.052544 3.717 118.065117 3.301 119.049248 0.354 119.060394 1.125 120.044502 0.39 128.049484 3.585 129.044769 1.63 130.04007 0.364 131.060394 5.031 132.044418 1.372 132.068192 1.056 133.039673 1.677 133.076202 0.749 134.060059 2.265 142.052597 0.46 143.060425 12.694 144.044418 0.927 144.055695 0.582 144.068222 79.151001 144.074768 0.619 145.039673 0.273 145.063461 1.524 145.07608 6.917 146.059906 0.495 147.031525 4.845 147.055405 2.966 148.039291 0.511 148.086929 0.914 149.070938 1.32 149.706589 0.664 149.715012 2.17 149.717682 2.032 149.720322 0.871 157.039886 1.767 159.055344 7.023 159.066559 2.754 159.079178 0.73 161.047195 0.831 161.070984 0.689 162.018692 0.881 163.050369 0.502 165.042236 0.526 171.055496 0.451 172.03952 0.405 172.063263 54.126999 173.034775 1.716 173.071045 0.581 173.514374 0.583 173.521637 0.748 173.524323 1.53 173.526871 0.768 173.532684 0.849 174.042511 1.093 174.066391 2.403 176.058212 5.309 177.066132 1.761 178.050095 0.557 187.0504 0.59 189.056015 0.52 189.065979 100.0 189.0737 0.414 189.076065 0.64 191.045334 0.762 246.090195 1.02 249.077957 0.678 260.105621 0.701 261.113647 2.627 261.159882 0.352 264.101105 1.105 265.108704 0.793 273.160248 53.985001 289.081085 0.881 289.108887 60.346001 306.135742 4.567 307.119324 3.291 332.114899 36.154999 350.125122 5.222 365.161285 2.435 391.21347 0.951 434.219482 8.226 526.219604 1.602 END IONS BEGIN IONS TITLE=CCMSLIB00010150365 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150365 SCANS=20641 131.060516 2.914 133.076202 1.302 143.060394 1.595 144.068329 21.365 145.063522 1.163 145.076141 10.922 147.055893 1.046 148.086929 1.587 149.706589 1.154 149.714554 2.087 149.720322 1.512 157.040436 1.142 159.055344 6.314 172.063354 71.012001 173.070999 1.01 173.514374 1.012 173.532684 1.475 174.066376 3.252 176.058273 2.406 177.066254 2.946 189.066086 37.872002 249.077957 1.177 261.113678 4.563 264.101105 1.92 265.108704 1.378 273.1604 79.333 289.081085 1.53 289.109222 100.0 306.135742 7.932 307.119446 5.093 332.114929 62.798 350.125214 9.071 365.161285 4.229 391.21347 1.652 434.219482 14.289 526.219604 2.783 END IONS BEGIN IONS TITLE=CCMSLIB00010150366 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150366 SCANS=20642 149.714554 14.05 273.159912 25.285 289.108917 31.304001 332.114227 100.0 350.12442 17.943001 434.218414 50.674 526.219604 18.729 END IONS BEGIN IONS TITLE=CCMSLIB00010150367 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150367 SCANS=20643 131.060516 4.104 133.076202 1.833 143.060394 2.246 144.068329 30.086 145.063522 1.637 145.076141 15.38 147.055893 1.473 148.086929 2.235 149.720322 2.13 157.040436 1.609 159.055344 8.892 172.063354 100.0 173.070999 1.422 173.514374 1.425 173.532684 2.078 174.066376 4.579 176.058273 3.388 177.066254 4.149 189.066086 53.332001 249.077957 1.658 261.113678 6.425 264.101105 2.704 265.108704 1.941 273.160156 7.237 289.108948 46.167 307.119324 7.172 END IONS BEGIN IONS TITLE=CCMSLIB00010150368 PEPMASS=628.324 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=MCE-DRUG NAME=ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1 INCHI=InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) INCHIAUX=KSGXQBZTULBEEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150368 SCANS=20644 149.706589 1.154 189.06601 3.758 273.160431 79.333 289.081085 1.53 289.109314 100.0 306.135742 7.932 307.11972 2.103 332.115112 62.798 350.125458 9.071 365.161285 4.229 391.21347 1.652 434.220032 14.289 END IONS BEGIN IONS TITLE=CCMSLIB00010150369 PEPMASS=409.152 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=MCE-DRUG NAME=Levamlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 INCHIAUX=HTIQEAQVCYTUBX-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150369 SCANS=20645 41.252411 0.076 42.033936 25.427 42.514957 0.063 44.013214 0.132 44.049515 8.185 44.051674 0.198 45.033581 0.12 50.015194 0.364 51.022984 5.799 51.50927 0.223 52.030796 0.183 53.002251 0.096 53.03862 0.076 54.033955 0.044 55.012951 0.069 55.017838 0.124 55.054245 0.263 56.049519 0.987 59.513744 0.192 59.516972 0.18 62.015362 0.043 63.022942 0.41 65.038582 1.192 67.017883 5.337 68.013145 0.428 68.049438 0.261 69.03347 0.081 70.028717 1.813 72.044357 3.207 72.983932 0.293 73.521446 0.048 74.015114 1.029 74.060081 4.323 75.022919 26.427999 75.02536 0.299 75.027557 0.042 76.018173 0.038 76.030746 1.877 77.038589 1.059 78.033829 0.064 78.046402 0.104 79.021255 0.12 80.013107 0.05 80.049416 0.18 82.028702 0.044 83.012779 0.123 84.044388 0.536 87.022919 0.153 88.018181 0.059 88.030724 1.093 89.038551 3.693 90.033806 0.055 90.046379 0.281 91.054253 8.001 91.056824 0.125 92.049561 0.043 94.065041 0.246 95.049164 0.451 96.044357 0.949 96.983925 0.085 98.059959 0.39 98.999573 0.656 99.022919 0.058 99.044136 0.399 100.039337 0.174 101.038628 5.596 102.04229 0.047 102.046432 34.881001 102.04969 0.483 102.051628 0.099 102.054565 0.081 103.054237 0.225 104.0495 0.145 105.033577 1.053 105.044785 0.06 108.044403 0.063 109.06488 0.149 110.99958 0.067 113.015327 0.367 113.038551 1.144 114.03389 0.104 114.046387 3.771 114.048508 0.054 115.048141 0.051 115.051994 0.041 115.05426 20.153 115.057129 0.302 115.059303 0.15 115.061752 0.051 115.064064 0.087 116.049507 1.195 116.062073 6.471 116.064491 0.044 117.057343 0.133 117.069931 0.06 118.041275 0.088 119.049187 8.339 119.05191 0.103 119.054001 0.052 119.060402 0.055 120.044464 0.186 122.060081 0.469 122.999542 0.202 124.039322 0.703 125.015282 0.973 126.046471 0.257 126.054993 0.264 127.054337 0.86 128.049515 4.279 128.062134 5.887 128.06456 0.072 129.010208 0.137 129.044769 9.107 129.047165 0.139 129.0504 0.058 129.057297 1.111 129.069885 1.207 130.041245 0.092 130.065186 0.184 130.077713 0.319 130.086365 0.053 131.049164 0.07 132.056961 1.105 133.06488 0.517 134.06012 0.207 136.007462 0.053 137.003738 0.037 137.007416 0.083 137.010483 0.295 137.015335 37.549 137.01796 0.41 137.021301 0.269 137.024399 0.102 137.026962 0.052 138.010559 0.494 138.055206 0.268 138.994583 1.073 139.005768 0.121 139.031021 0.225 139.054214 0.071 140.026321 3.022 140.049561 2.877 140.062103 0.039 140.070602 0.043 141.010269 0.253 141.057343 0.979 141.069977 0.378 142.041367 2.843 142.047028 0.042 142.049911 0.051 142.054962 0.063 142.056976 0.073 142.059814 0.28 142.065231 36.485001 142.06781 0.266 142.070831 0.242 142.073364 0.048 142.077576 0.636 143.049545 0.314 143.06041 0.236 143.064651 0.055 143.067261 0.156 143.073074 22.857 143.075592 0.361 143.078781 0.203 143.081619 0.048 144.057083 0.236 145.064896 1.338 146.060165 0.865 148.007538 0.045 148.03949 0.912 149.002167 0.064 149.008148 0.277 149.015274 54.915001 149.018036 0.43 149.021912 0.364 149.024368 0.144 149.026413 0.097 149.030396 0.041 149.043747 0.115 149.7108 0.073 149.713882 0.113 149.716049 0.317 149.718414 0.091 149.725754 0.069 150.04657 0.072 151.01825 0.053 151.030991 3.025 152.062073 0.07 153.057343 0.064 153.070068 0.146 154.065125 1.23 154.077972 0.151 155.026001 3.498 155.060455 0.458 155.073029 0.595 156.044464 1.034 156.080841 3.742 157.052292 1.557 157.064774 0.054 157.088684 2.813 158.060181 0.071 158.072784 0.045 159.044159 0.356 159.080505 0.04 160.075928 1.748 161.015442 0.097 162.02327 0.195 163.031143 5.139 164.026306 1.839 164.997482 0.079 164.999878 0.084 165.003174 0.281 165.010391 37.094002 165.014542 0.094 165.016632 0.058 165.018631 0.232 165.020966 0.098 165.025894 0.051 165.045898 0.211 166.041946 0.143 166.050003 0.257 166.065308 0.126 166.086258 0.104 167.025986 0.056 167.073105 0.563 167.082077 0.129 168.056808 0.083 168.08107 0.243 169.041595 0.099 169.0522 0.069 169.065033 0.07 169.088776 0.268 170.049469 0.049 170.051544 0.188 170.053574 0.196 170.060287 31.084 170.068802 0.2 170.071457 0.078 170.094299 0.102 171.044342 1.245 171.068161 0.71 172.097122 0.731 173.060333 0.063 173.521759 0.073 173.523788 0.146 173.526245 0.152 173.530869 0.107 174.055161 0.074 175.03125 0.581 176.026382 0.22 176.034668 5.211 176.062103 0.043 177.010452 4.511 177.034149 1.044 177.046646 0.069 178.018311 0.076 178.032867 0.121 178.038559 0.199 178.04216 18.85 179.026093 0.138 179.073227 0.122 180.057449 0.072 180.064911 0.254 180.081238 0.579 181.065308 0.114 181.08902 1.069 182.060226 0.082 183.021103 0.437 183.068237 0.231 184.075958 11.238 184.085632 0.073 184.09552 0.087 185.083755 4.48 186.055222 0.115 187.031448 0.149 187.03952 0.041 189.01062 0.367 189.021667 0.076 189.047165 0.282 190.042114 0.418 191.026138 0.311 191.049881 0.044 192.021332 0.723 192.057663 3.212 194.037064 0.348 194.060242 0.04 194.097 0.112 195.02092 0.053 195.067825 0.09 195.104889 0.15 196.07608 1.062 197.083893 1.292 198.091629 0.352 201.009949 0.085 202.04216 0.351 202.086639 8.425 203.026138 0.148 203.049942 0.186 204.021515 0.496 204.057922 1.614 205.005417 0.219 205.999954 0.051 206.009384 0.042 206.012665 0.048 206.015961 0.118 206.018829 0.098 206.022339 0.235 206.025452 0.701 206.027985 0.573 206.037018 100.0 206.046158 0.338 206.04837 0.657 206.051865 0.231 206.054901 0.151 206.060471 0.066 206.068054 0.07 206.072922 0.154 206.077667 0.044 207.040466 0.072 207.068222 0.102 208.052444 0.041 208.061035 6.009 208.075958 0.224 209.084045 0.809 210.091766 0.125 211.052872 0.217 212.070984 1.369 213.056229 0.083 213.078735 5.577 214.042496 0.524 214.086914 0.04 215.025909 0.145 215.050919 0.154 216.058029 0.388 217.029266 0.039 218.037292 0.387 218.073334 0.128 219.021423 0.092 220.033905 0.1 220.039932 0.198 220.04274 0.165 220.052689 34.771999 220.062469 0.166 220.065369 0.242 220.072601 0.058 220.075836 0.063 221.036819 0.126 221.060699 0.098 222.068359 0.051 222.092209 0.127 223.086853 0.067 223.100433 0.121 224.071228 0.849 224.10817 0.1 225.079239 0.732 226.087051 0.427 230.037537 0.162 230.073395 0.043 230.076126 0.148 230.081573 2.915 231.044952 0.205 231.069092 0.363 232.052933 3.041 233.060837 1.023 234.068619 0.441 236.071579 0.122 238.006363 0.524 238.01825 0.505 238.037689 0.043 238.040894 0.053 238.045166 0.112 238.049057 0.338 238.052338 0.348 238.05806 0.569 238.063339 88.198997 238.074768 0.107 238.077621 0.248 238.081879 0.088 238.085693 0.081 238.10759 0.527 238.120331 0.605 238.13652 0.256 238.152863 0.088 240.102814 0.401 242.037338 0.349 243.04538 0.26 244.05307 0.734 246.032883 0.095 246.06958 0.108 248.03244 0.09 248.035309 0.061 248.047546 14.237 248.059509 0.077 248.0625 0.094 250.063095 0.051 251.095184 0.222 252.066254 0.204 252.102768 0.269 258.031311 0.085 258.066833 0.134 258.112976 0.265 259.075043 0.179 260.047913 2.344 260.081573 0.089 261.055237 0.193 261.079102 0.066 262.063354 0.06 266.058319 0.382 270.032623 0.577 271.041412 0.093 275.095001 0.074 276.078827 0.1 284.128357 0.056 286.064209 0.239 288.042816 0.25 294.012085 0.223 294.028046 0.154 294.062378 0.49 294.089691 30.917 294.104675 0.132 294.10907 0.15 294.151611 0.201 294.167297 0.224 294.189148 0.093 295.108124 0.2 303.090088 0.499 306.053528 0.316 306.089111 0.048 320.068817 1.011 331.084564 0.157 332.068573 0.054 334.084259 0.41 346.084839 0.205 360.100525 0.632 377.126892 3.064 392.126312 0.62 409.15155 0.126 END IONS BEGIN IONS TITLE=CCMSLIB00010150370 PEPMASS=409.152 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=MCE-DRUG NAME=Levamlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 INCHIAUX=HTIQEAQVCYTUBX-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150370 SCANS=20646 42.033825 2.195 44.049503 9.28 44.051674 0.224 45.033573 0.136 55.017788 0.14 55.054127 0.153 56.04945 0.711 59.513744 0.218 59.51754 0.204 67.017746 0.879 68.013161 0.093 68.049393 0.296 69.033463 0.092 70.028633 0.726 72.044281 0.937 74.059944 1.251 75.022942 0.314 79.021255 0.136 80.04924 0.127 83.01281 0.139 84.044403 0.608 91.054153 0.673 94.065002 0.278 95.049049 0.214 96.044319 1.076 98.059944 0.442 100.039345 0.198 101.038689 0.413 102.046371 3.27 113.015244 0.116 115.05423 3.967 115.064064 0.099 116.049583 0.12 116.062073 1.514 119.049141 0.781 120.044479 0.211 122.06012 0.531 124.039337 0.797 125.015289 0.88 126.055 0.3 127.054321 0.155 128.049591 0.774 128.062027 1.154 129.0448 0.846 129.057098 0.123 129.069778 0.344 130.077469 0.133 132.056595 0.1 133.065048 0.165 134.060379 0.101 137.01535 9.074 138.010437 0.297 138.055252 0.304 138.994598 1.216 139.031036 0.123 140.02623 0.97 140.049713 0.983 141.010254 0.146 141.069992 0.275 142.04129 0.334 142.065277 10.001 142.077103 0.479 143.050125 0.123 143.073105 6.484 144.056976 0.156 145.064758 0.325 146.060181 0.562 148.039505 1.034 149.015411 15.706 149.043747 0.131 151.031082 1.247 153.070145 0.165 154.065094 0.17 154.078186 0.172 155.026016 1.08 155.06041 0.144 155.073303 0.176 156.044479 0.487 156.080978 1.35 157.052399 0.387 157.088821 1.064 159.044113 0.124 160.075912 1.707 163.031143 2.32 164.026428 0.79 165.010513 14.074 165.045074 0.239 166.050018 0.291 167.073288 0.24 167.082321 0.147 168.056396 0.094 168.081238 0.219 169.088837 0.304 170.060394 14.367 170.094299 0.116 171.044266 0.511 171.068161 0.343 172.097122 0.829 173.523422 0.156 173.527115 0.172 173.530869 0.122 175.031433 0.659 176.034698 5.908 177.010727 1.623 177.034058 0.273 178.042297 6.699 179.026031 0.156 179.073212 0.138 180.064911 0.288 180.081451 0.657 181.065872 0.127 181.089096 1.212 183.02124 0.495 183.068314 0.187 184.076172 3.116 184.09552 0.099 185.083954 1.879 187.031631 0.169 189.01088 0.322 189.047333 0.32 190.042328 0.473 191.026199 0.353 192.021774 0.368 192.057892 1.188 194.037445 0.163 194.097 0.127 195.067719 0.102 195.104889 0.17 196.076233 1.204 197.084061 1.464 198.091751 0.399 201.009949 0.096 202.042267 0.308 202.086746 2.082 203.026138 0.168 203.050003 0.211 204.022034 0.184 204.058044 1.83 206.037201 14.355 206.072922 0.174 207.068222 0.116 208.061035 6.813 209.084122 0.917 210.091766 0.142 211.053955 0.142 212.071518 0.337 213.056229 0.095 213.079025 1.26 214.042648 0.594 215.025909 0.164 215.050919 0.174 216.058121 0.44 218.03746 0.438 218.073334 0.145 219.021576 0.105 220.033905 0.113 220.053055 8.134 222.092422 0.144 223.100433 0.137 224.071426 0.963 224.10817 0.113 225.079315 0.83 226.087219 0.484 230.037598 0.184 230.076126 0.168 230.081955 1.032 231.044922 0.232 231.069397 0.411 232.053177 3.448 233.061157 1.16 234.068848 0.5 236.071579 0.138 238.006363 0.594 238.01825 0.572 238.063339 100.0 238.10759 0.597 238.120331 0.685 238.13652 0.29 238.152863 0.1 240.102814 0.455 242.03746 0.395 243.045517 0.295 244.053192 0.832 246.032883 0.108 246.06958 0.123 248.047928 3.432 251.095184 0.251 252.066483 0.231 252.102951 0.305 258.031311 0.097 258.066833 0.152 258.113739 0.131 259.075043 0.203 260.048187 2.658 260.081573 0.101 261.055206 0.219 266.058685 0.189 270.032654 0.655 271.041412 0.105 286.064453 0.27 288.043091 0.283 294.012085 0.253 294.028046 0.175 294.062378 0.556 294.089935 35.053001 294.151611 0.228 294.167297 0.254 294.189148 0.105 295.108246 0.174 303.090149 0.566 306.054016 0.358 320.068817 1.146 331.084564 0.178 334.084442 0.203 346.084839 0.232 360.100525 0.716 377.126953 3.474 392.126312 0.703 409.15155 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010150371 PEPMASS=409.152 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=MCE-DRUG NAME=Levamlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 INCHIAUX=HTIQEAQVCYTUBX-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150371 SCANS=20647 42.033825 13.974 44.049477 59.084999 44.051674 1.426 44.052891 0.989 45.033573 0.869 55.017788 0.893 55.054127 0.974 56.04945 4.525 67.017746 5.597 68.013161 0.592 68.049393 1.883 69.033463 0.586 70.028633 4.624 72.044281 5.963 74.059921 7.967 75.022942 2.001 80.04924 0.811 83.01281 0.886 84.044327 3.87 91.054153 4.288 94.065002 1.772 95.049049 1.363 96.044319 6.852 98.059944 2.812 100.039345 1.259 101.038689 2.629 102.046371 20.823 113.015244 0.741 115.05423 25.26 115.064064 0.631 116.049583 0.765 116.062073 9.64 119.049141 4.976 120.044479 1.342 122.06012 3.383 124.039337 5.077 125.015289 5.603 126.055 1.908 127.054321 0.986 128.049591 4.925 128.062027 7.344 129.0448 5.384 129.057098 0.786 129.069778 2.189 130.077469 0.844 132.056595 0.636 133.065048 1.053 134.060379 0.641 137.01535 57.776001 138.010437 1.891 138.055252 1.934 138.994598 7.745 139.031036 0.782 140.02623 6.173 140.049713 6.261 141.010254 0.93 141.069992 1.749 142.04129 2.126 142.065277 63.679001 142.077103 3.051 143.048203 0.772 143.050125 0.785 143.07309 41.280998 144.056976 0.994 145.064758 2.068 146.060181 3.58 148.039505 6.584 149.015396 100.0 149.043747 0.832 151.031082 7.94 153.070145 1.053 154.065094 1.082 154.078186 1.092 155.025986 6.877 155.06041 0.915 155.073303 1.119 156.044479 3.104 156.080978 8.594 157.052399 2.466 157.088821 6.776 159.044113 0.79 160.075912 10.867 163.031128 14.77 164.026428 5.029 165.010498 89.608002 165.045074 1.524 166.050018 1.855 167.073288 1.529 168.056396 0.597 168.081238 1.394 169.088837 1.935 170.060394 91.474998 170.094299 0.74 171.044266 3.251 171.068161 2.185 173.523422 0.991 175.031433 4.194 176.034698 37.617001 177.010666 10.331 177.034058 1.736 178.042267 42.653 179.026031 0.995 179.073212 0.879 180.064911 1.834 180.081451 4.183 181.065872 0.807 181.089096 7.716 183.02124 3.153 183.068314 1.193 184.076172 19.841999 184.09552 0.632 185.083954 11.962 187.031631 1.078 189.01088 2.052 189.047333 2.039 190.042328 3.014 191.026199 2.245 192.021774 2.34 192.057892 7.563 194.037445 1.04 194.097 0.809 195.067719 0.649 195.104889 1.083 196.076233 7.665 197.084061 9.324 198.091751 2.538 201.009949 0.614 202.042267 1.962 202.086884 3.029 203.026138 1.07 203.050003 1.343 204.022034 1.174 204.058044 11.651 206.037292 40.963001 206.072922 1.108 207.068222 0.738 208.061066 43.377998 209.084122 5.841 210.091766 0.904 211.053955 0.904 212.071106 2.143 213.079147 4.154 214.042648 3.783 215.025909 1.047 215.050919 1.109 216.058121 2.804 218.03746 2.791 218.073334 0.923 219.021576 0.667 220.033951 0.722 220.053116 51.790001 222.092422 0.92 223.100433 0.87 224.071426 6.129 224.10817 0.719 225.079315 5.285 226.087219 3.081 230.037598 1.17 230.076126 1.069 231.044922 1.48 231.069397 2.619 232.053177 21.951 233.061157 7.387 234.068848 3.186 236.071579 0.878 238.062302 1.092 240.102814 2.897 242.03746 2.517 243.045517 1.878 244.053192 5.299 246.032883 0.687 246.06958 0.783 248.048157 7.864 251.095184 1.6 252.066483 1.472 252.102951 1.941 258.031311 0.617 258.066833 0.965 259.075043 1.294 260.048187 16.922001 260.081573 0.642 261.055206 1.395 270.032654 4.168 271.041412 0.671 286.064026 1.412 288.042877 1.804 303.090332 0.621 306.054016 2.279 334.084717 1.06 END IONS BEGIN IONS TITLE=CCMSLIB00010150372 PEPMASS=409.152 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=MCE-DRUG NAME=Levamlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 INCHIAUX=HTIQEAQVCYTUBX-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150372 SCANS=20648 44.049515 1.579 59.513725 0.218 59.517532 0.204 84.044441 0.159 165.010788 0.316 170.060242 1.214 172.096985 0.811 173.527115 0.172 178.042755 0.245 202.086395 1.032 206.037033 7.018 208.060547 0.821 213.078735 0.508 220.052826 2.21 230.081696 0.333 238.005905 0.566 238.017975 0.426 238.063187 100.0 238.107086 0.597 238.120041 0.685 238.13652 0.29 248.047592 1.355 286.065063 0.112 294.011841 0.253 294.027191 0.165 294.089691 35.053001 294.151611 0.228 294.167175 0.254 294.189148 0.105 303.089447 0.173 320.068481 1.031 331.083832 0.127 346.084717 0.232 360.100098 0.42 377.126526 2.627 392.126495 0.703 409.15155 0.143 END IONS BEGIN IONS TITLE=CCMSLIB00010150373 PEPMASS=409.152 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=MCE-DRUG NAME=Levamlodipine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 INCHIAUX=HTIQEAQVCYTUBX-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150373 SCANS=20649 44.049587 3.179 59.513763 0.217 59.517551 0.193 74.060181 0.142 79.021255 0.158 84.044464 0.708 142.065643 0.212 143.073883 0.224 149.016266 0.182 155.026398 0.117 163.031387 0.16 165.01062 1.224 167.082321 0.171 170.060455 4.034 172.09726 0.969 173.530869 0.142 177.011734 0.125 178.04245 0.963 184.076263 0.289 202.086884 2.433 206.037231 16.771 208.061081 2.989 212.072617 0.147 213.056229 0.111 213.079086 1.472 220.033844 0.113 220.053055 7.643 230.082031 1.206 238.00679 0.694 238.018448 0.668 238.063507 100.0 238.108734 0.312 238.120682 0.667 238.152863 0.117 248.047989 4.01 258.113739 0.154 266.058685 0.221 286.064575 0.316 288.043671 0.119 294.01239 0.239 294.02887 0.204 294.062378 0.649 294.09021 33.146999 294.167511 0.204 295.108246 0.204 303.090332 0.661 320.069122 1.339 331.085114 0.207 334.084229 0.237 346.084991 0.247 360.1008 0.837 377.127258 4.058 392.125824 0.32 END IONS BEGIN IONS TITLE=CCMSLIB00010150374 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150374 SCANS=20650 41.038647 0.136 43.017921 0.158 43.054256 0.104 44.013184 0.525 44.979435 0.239 51.02298 3.509 53.038635 0.484 55.017902 0.317 56.264729 0.224 58.995045 0.465 61.039536 3.895 62.015125 0.105 62.989941 0.242 63.022938 4.424 65.038589 4.788 66.046402 0.176 67.05426 0.127 75.022919 0.519 77.038574 8.419 78.013145 0.2 78.046425 1.029 78.98481 0.467 79.054176 3.661 87.022903 0.419 89.038574 7.033 90.04641 6.335 91.054192 28.462 91.056824 0.287 92.062096 0.307 93.069801 0.498 94.041397 0.105 94.077744 0.212 95.049133 8.077 97.010712 0.257 102.046425 2.638 103.054237 14.401 104.025711 0.103 104.062111 0.195 105.033501 0.333 105.044746 1.376 105.069801 4.856 106.041397 0.29 106.065163 0.863 106.077576 2.52 107.049187 0.507 107.085403 1.069 109.01075 0.208 109.064857 0.237 111.026413 0.125 114.046448 0.196 115.049515 0.121 115.051651 0.126 115.054214 29.836 115.056366 0.433 115.058716 0.284 116.062035 2.275 117.069794 14.681 117.072021 0.2 118.041344 0.122 118.077644 5.569 119.049072 3.603 119.085579 0.251 120.09346 0.11 121.010689 0.281 121.064819 3.677 121.101219 0.162 122.060074 0.151 122.072647 0.195 123.08049 0.252 130.065186 0.533 131.049118 26.023001 131.051682 0.251 131.060394 2.674 131.073074 0.108 133.064728 3.638 134.01857 0.146 134.060135 0.198 134.07251 2.188 135.026337 3.245 135.044113 0.209 135.080322 1.996 136.034088 3.166 137.042023 0.975 145.064697 2.59 145.076111 1.037 146.072571 0.899 146.09639 0.365 147.044037 0.131 147.080338 0.186 148.075684 0.673 149.05986 0.103 149.713486 0.171 149.715851 0.489 149.719696 0.238 150.067398 0.337 151.062836 0.099 152.065521 0.339 154.044632 0.121 157.031799 1.03 161.059753 0.143 163.075348 1.298 164.029037 2.874 164.070724 0.132 164.081879 0.433 164.107117 0.223 165.036957 2.099 165.085007 0.318 173.026932 0.191 173.523041 0.267 173.526245 0.21 173.529312 0.207 182.039749 2.491 183.01123 1.263 183.047668 0.141 197.063263 0.237 199.078873 0.246 200.037643 0.127 215.073883 0.12 223.893631 0.257 224.074417 0.478 225.006271 0.259 225.034393 0.1 225.041367 0.257 225.045135 0.717 225.047699 0.446 225.058182 100.0 225.068619 0.613 225.071213 0.656 225.075195 0.189 225.078522 0.141 225.097885 0.242 225.110229 0.385 242.084732 7.666 267.078339 0.216 284.106689 18.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010150375 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150375 SCANS=20651 61.039536 8.394 78.013145 0.431 79.053856 1.435 90.046104 1.059 91.053864 11.312 93.06955 0.615 95.04863 0.559 103.053886 1.151 105.069504 4.476 106.077324 3.026 107.085144 1.394 115.053902 15.301 116.061752 1.617 117.069542 15.77 118.077385 3.989 119.048767 3.05 121.064606 0.874 131.048828 18.299999 133.064453 3.503 134.072311 3.167 135.026093 0.757 135.080124 2.796 136.033813 2.693 145.064468 4.076 145.076263 0.923 146.072449 1.495 149.719696 0.512 150.06723 0.725 157.031952 0.467 163.075241 2.483 164.028854 3.499 164.081879 0.933 165.036789 1.997 165.085007 0.684 173.526855 0.453 173.529312 0.446 182.039536 2.203 183.011215 1.987 223.893631 0.553 224.075073 0.532 225.006271 0.559 225.05809 100.0 225.097885 0.521 225.110229 0.83 242.084641 7.055 267.078339 0.465 284.106689 40.152 END IONS BEGIN IONS TITLE=CCMSLIB00010150376 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150376 SCANS=20652 61.039368 5.734 78.013145 1.696 79.053856 5.654 90.046104 4.172 91.053864 44.568001 93.06955 2.423 95.04863 2.203 103.053886 4.534 105.069504 17.636 106.077324 11.924 107.085144 5.493 115.053902 60.279999 116.061752 6.37 117.069542 62.130001 118.077385 15.714 119.048767 12.017 121.064606 3.443 131.048828 72.098 133.064453 13.802 134.072311 12.479 135.026093 2.982 135.080124 11.016 136.033813 10.611 145.064468 16.056999 145.076263 3.638 146.072449 5.889 150.06723 2.858 157.031952 1.841 163.075241 9.782 164.028854 13.786 164.082153 1.729 165.036789 7.869 173.526855 1.786 182.039536 8.678 183.011215 7.829 225.058212 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150377 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150377 SCANS=20653 61.039528 8.394 117.069717 0.474 164.081833 0.762 165.08522 0.669 173.529312 0.446 224.075012 0.532 225.006271 0.559 225.057999 100.0 225.097885 0.521 225.110229 0.83 242.08461 7.055 284.106567 8.682 END IONS BEGIN IONS TITLE=CCMSLIB00010150378 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150378 SCANS=20654 61.039581 18.441999 149.719696 1.228 164.081772 2.237 165.084808 1.641 223.893631 1.326 224.075134 1.104 225.058258 100.0 242.084702 10.704 267.078339 1.115 284.10672 96.252998 END IONS BEGIN IONS TITLE=CCMSLIB00010150379 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150379 SCANS=20655 61.039368 5.734 78.013145 1.696 79.053856 5.654 90.046104 4.172 91.053848 44.568001 93.06955 2.423 95.04863 2.203 103.053886 4.534 105.069504 17.636 106.077324 11.924 107.085144 5.493 115.053879 60.279999 116.061752 6.37 117.069527 62.130001 118.07737 15.714 119.048767 12.017 121.064606 3.443 131.048813 72.098 133.064453 13.802 134.072311 12.479 135.026093 2.982 135.080124 11.016 136.033813 10.611 145.064468 16.056999 145.076263 3.638 146.072449 5.889 150.06723 2.858 157.031952 1.841 163.075241 9.782 164.028854 13.786 164.082153 1.729 165.036789 7.869 173.526855 1.786 182.039536 8.678 183.011215 7.829 225.058182 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150380 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150380 SCANS=20656 61.039539 8.394 117.069717 0.474 164.081833 0.762 165.08522 0.669 224.075012 0.532 225.006271 0.559 225.057983 100.0 225.097885 0.521 225.110229 0.83 242.084625 7.055 284.106567 8.682 END IONS BEGIN IONS TITLE=CCMSLIB00010150381 PEPMASS=284.106 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=MCE-DRUG NAME=Cariporide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150381 SCANS=20657 61.039585 18.441999 149.719696 1.228 164.081772 2.237 165.084808 1.641 223.893631 1.326 224.075134 1.104 225.058228 100.0 242.084747 10.704 267.078339 1.115 284.106689 96.252998 END IONS BEGIN IONS TITLE=CCMSLIB00010150382 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150382 SCANS=20658 41.038681 0.104 42.03392 0.146 50.015171 0.227 51.022976 7.561 53.03862 0.64 55.017902 0.104 55.05426 4.394 56.049496 0.868 56.530788 0.258 58.065132 2.062 63.02293 0.787 65.038574 2.383 68.049454 0.063 69.033485 0.633 69.069847 0.297 70.065132 0.102 74.015083 0.255 75.022888 0.192 76.030708 0.154 77.038559 5.265 78.033821 1.268 78.046356 0.136 79.041656 0.325 80.049454 1.07 82.065125 0.387 86.015129 0.114 87.022896 0.632 88.018188 0.056 88.030769 0.062 89.038544 0.892 90.04641 0.109 91.05423 2.673 92.049454 1.351 93.057312 2.425 94.065155 0.28 95.049141 8.127 95.085602 0.063 96.044395 9.853 96.080856 0.088 97.101288 0.181 98.015068 0.331 98.096397 0.246 99.022911 0.136 100.030754 0.087 102.046379 0.239 103.054199 0.178 104.049408 0.105 104.062035 0.428 105.033493 22.653999 105.036217 0.204 105.044701 1.049 105.069931 0.101 106.028793 0.275 106.065163 0.947 108.044395 0.067 108.080925 0.064 110.015129 0.154 110.060051 2.594 110.096458 0.17 111.022926 0.321 113.038551 0.883 114.033806 0.135 114.046432 0.086 114.127563 0.257 115.041664 0.095 115.054222 2.988 117.057312 2.048 117.070007 0.1 118.065102 0.699 119.07296 0.078 120.080772 14.611 120.082916 0.274 120.085785 0.113 121.052231 0.296 121.088615 0.267 122.015121 0.221 123.022919 0.129 124.039322 3.337 125.038536 0.09 126.046387 0.331 126.122261 0.08 126.127686 12.105 126.129723 0.093 126.133194 0.089 126.138672 0.152 128.049484 0.158 128.062088 0.416 129.069916 0.348 130.06517 0.457 131.072983 0.159 132.080811 4.239 134.060028 0.144 135.022888 0.061 137.038605 0.194 138.046448 0.116 139.054245 1.929 140.049515 1.442 140.062103 0.316 141.057388 0.076 141.069901 0.14 145.064743 0.06 147.08046 3.878 148.075775 2.21 149.038589 0.085 149.083588 2.405 149.704346 0.097 149.708588 0.123 149.713959 0.257 149.71637 0.303 149.721283 0.068 149.724274 0.128 149.726654 0.11 150.046463 0.611 151.054245 0.127 152.049561 0.093 152.062103 3.091 152.065781 0.07 152.143417 3.443 153.057404 0.064 153.069839 0.225 154.065186 0.088 161.038651 0.471 162.046478 0.726 163.054291 3.805 164.049561 0.223 164.062119 0.606 165.057449 0.094 165.069992 1.795 166.065262 1.694 166.078018 0.071 167.073074 10.01 168.080917 1.568 169.064987 0.163 169.08876 0.892 170.096558 0.112 173.521652 0.176 173.523712 0.183 173.526291 0.116 176.062164 0.167 177.057526 0.099 178.065628 0.075 178.078079 0.068 180.080978 3.819 181.089005 0.079 182.096741 0.135 184.075821 0.813 190.065186 0.413 191.073044 5.649 192.080872 6.09 193.08876 14.146 194.09668 1.583 195.10434 0.099 196.112198 0.299 198.091568 0.711 198.127838 0.07 203.072952 0.105 204.081085 0.105 206.096588 0.581 207.104553 0.155 208.100555 0.103 208.11232 18.167 209.120224 2.123 210.12886 0.151 224.107635 0.078 225.115173 0.112 226.098755 0.063 226.102188 0.102 226.10582 0.366 226.109604 0.635 226.112366 0.68 226.122864 100.0 226.12764 0.364 226.133316 0.329 226.136002 0.658 226.139771 0.065 226.143463 0.134 226.147141 0.094 226.176086 0.295 260.20108 2.311 321.232513 0.138 339.243195 13.409 END IONS BEGIN IONS TITLE=CCMSLIB00010150383 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150383 SCANS=20659 55.054276 1.125 56.049412 0.42 58.065109 2.464 69.069839 0.414 80.049416 2.425 91.054169 1.442 93.057236 2.027 95.049156 0.577 96.044273 2.47 97.101456 0.288 98.096359 0.493 105.033432 13.242 106.028847 0.326 106.065292 0.362 114.127563 0.591 117.057228 1.765 118.064865 0.3 120.080772 7.901 124.039268 2.621 126.127663 14.592 126.138672 0.349 132.080841 0.572 147.08049 5.331 148.075836 0.607 149.083588 1.964 152.143402 2.997 167.073135 9.198 168.080902 0.825 169.088791 1.022 173.521652 0.405 180.081039 6.433 184.075729 0.894 193.088882 9.353 194.097046 0.439 196.112091 0.429 198.091629 0.901 206.096375 0.386 208.11235 10.771 209.120377 2.38 210.12886 0.347 226.122955 100.0 226.176086 0.679 260.201141 2.733 321.232513 0.317 339.243195 30.871 END IONS BEGIN IONS TITLE=CCMSLIB00010150384 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150384 SCANS=20660 55.054276 2.893 56.049412 1.08 58.065109 6.334 69.069839 1.064 80.049416 6.236 91.054169 3.708 93.057236 5.212 95.049156 1.484 96.044273 6.35 97.101456 0.739 98.096359 1.267 105.033432 34.048 106.028847 0.839 106.065292 0.931 117.057228 4.537 118.064865 0.772 120.080772 20.313999 124.039268 6.739 126.127701 37.518002 126.13868 0.897 132.080841 1.47 147.080475 13.707 148.075836 1.561 149.083588 5.049 152.143433 7.705 167.073135 23.649 168.080902 2.121 169.088791 2.627 180.08107 16.540001 184.075729 2.298 193.088882 24.047001 194.097046 1.13 196.112091 1.102 198.091629 2.316 206.096375 0.993 208.112457 27.694 209.120377 6.12 226.123108 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150385 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150385 SCANS=20661 80.049347 0.732 114.127472 0.591 126.127586 11.368 126.138657 0.306 147.08049 2.01 152.143326 2.818 167.073364 0.336 173.522446 0.405 180.080765 0.556 208.112244 6.772 210.12886 0.347 226.122864 100.0 226.176086 0.679 260.20108 2.733 339.243225 5.096 END IONS BEGIN IONS TITLE=CCMSLIB00010150386 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150386 SCANS=20662 80.049576 0.672 114.127678 0.757 126.127716 7.115 147.08049 0.781 152.14357 1.417 173.520828 0.651 208.112198 4.919 226.123001 100.0 260.201202 3.024 321.232513 0.54 339.243195 52.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010150387 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150387 SCANS=20663 55.054276 2.893 56.049412 1.08 58.065155 6.334 69.069839 1.064 80.049477 6.236 91.054237 3.708 93.057304 5.212 95.049156 1.484 96.044357 6.35 97.101456 0.739 98.096359 1.267 105.033501 34.048 106.028847 0.839 106.065292 0.931 117.05735 4.537 118.064865 0.772 120.080849 20.313999 124.039368 6.739 126.127754 37.518002 126.13868 0.897 132.080841 1.47 147.080551 13.707 148.075836 1.561 149.083694 5.049 152.143524 7.705 167.073181 23.649 168.080902 2.121 169.088776 2.627 180.081131 16.540001 184.075897 2.298 193.088928 24.047001 194.097046 1.13 196.112091 1.102 198.091629 2.316 206.096375 0.993 208.112503 27.694 209.120422 6.12 226.123138 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150388 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150388 SCANS=20664 80.049377 0.732 114.127472 0.591 126.12764 11.368 126.138657 0.306 147.080475 2.01 152.143372 2.818 167.073364 0.336 173.522446 0.405 180.080765 0.556 208.112274 6.772 210.12886 0.347 226.122864 100.0 226.176086 0.679 260.20105 2.733 339.243134 5.096 END IONS BEGIN IONS TITLE=CCMSLIB00010150389 PEPMASS=339.243 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=MCE-DRUG NAME=PIRMENOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? INCHIAUX=APUDBKTWDCXQJA-QIDMFYOTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150389 SCANS=20665 80.049576 0.672 114.127678 0.757 126.127777 7.115 147.08049 0.781 152.14357 1.417 173.519867 0.593 208.112244 4.919 226.123001 100.0 260.201172 3.024 321.232513 0.54 339.243103 52.664001 END IONS BEGIN IONS TITLE=CCMSLIB00010150390 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150390 SCANS=20666 41.038658 4.224 43.017879 6.637 45.033562 0.372 51.022968 1.88 53.038628 3.581 55.017887 4.354 55.05426 14.076 57.033508 0.998 65.038597 2.465 67.054207 21.679001 69.033516 0.476 69.069862 2.224 76.030769 0.407 77.038559 5.186 78.046432 0.752 79.054176 4.493 80.062088 1.075 81.03347 1.354 81.069809 1.23 82.041313 0.662 83.049042 2.211 91.054199 3.866 93.069847 5.612 95.049095 5.096 95.085503 10.452 97.064713 41.242001 97.067642 0.579 102.04641 0.794 103.054192 1.264 105.044731 0.844 105.069824 3.192 107.049156 1.798 107.085419 2.186 108.056976 3.475 109.06469 1.068 109.10125 0.866 115.05426 1.477 119.085602 2.218 121.101196 0.933 123.080399 100.0 123.082588 0.894 123.085693 0.63 123.091232 0.828 126.046425 0.687 128.062073 3.418 131.085571 1.252 133.101334 1.908 135.079971 0.842 137.0961 4.867 141.069824 1.931 143.085297 1.007 145.101196 2.122 147.116837 1.221 149.699234 0.356 149.707123 0.589 149.715073 2.02 149.718384 1.617 149.721786 0.81 149.731369 0.464 155.085449 0.356 157.101028 0.983 159.116959 1.15 161.13266 0.937 171.11734 0.965 173.132797 1.282 173.521072 0.956 173.524979 0.942 173.529907 0.787 175.148026 0.901 177.127579 1.0 181.10141 0.394 183.116943 0.59 185.132736 0.439 187.148361 0.793 189.128067 0.921 191.143585 0.765 197.132767 0.576 203.144165 0.806 205.158768 1.2 257.153656 1.47 267.211182 4.178 275.164825 1.315 285.222809 1.358 309.220703 1.044 327.232147 2.271 345.242706 20.943001 END IONS BEGIN IONS TITLE=CCMSLIB00010150391 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150391 SCANS=20667 43.017788 9.957 55.05407 2.042 67.054039 6.724 79.054024 4.292 81.06974 2.52 83.049019 4.56 91.054024 2.238 93.069786 7.432 95.048836 3.582 95.085403 9.064 97.06459 52.398998 105.069725 6.293 107.085419 4.508 109.06469 2.202 109.10125 1.787 119.085602 4.573 121.101196 1.923 123.080276 100.0 123.091232 1.707 131.085571 2.582 133.101334 3.934 135.079971 1.737 137.096085 5.877 143.085297 2.077 145.101196 4.376 147.116837 2.518 149.718445 3.334 157.101028 2.027 159.116989 2.372 161.13266 1.932 171.11734 1.99 173.132797 2.643 173.521072 1.972 173.529907 1.623 175.148026 1.857 177.127579 2.063 187.148361 1.635 189.128067 1.899 191.143585 1.577 203.144165 1.661 205.158768 2.475 257.153656 3.03 267.211395 4.062 275.164825 2.712 285.222809 2.801 309.220703 2.153 327.232147 4.682 345.242706 43.187 END IONS BEGIN IONS TITLE=CCMSLIB00010150392 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150392 SCANS=20668 43.017796 9.957 55.05407 2.042 67.054039 6.724 79.054024 4.292 81.06974 2.52 83.049004 4.56 91.054024 2.238 93.069786 7.432 95.048836 3.582 95.085403 9.064 97.064651 52.398998 105.069725 6.293 107.085419 4.508 109.06469 2.202 109.10125 1.787 119.085602 4.573 121.101196 1.923 123.08036 100.0 123.091278 1.609 131.085571 2.582 133.101334 3.934 137.096085 5.478 143.085297 2.077 145.101288 4.376 147.116837 2.518 157.101028 2.027 159.116745 2.372 161.13266 1.932 171.117218 1.99 173.132874 2.293 173.529907 1.623 175.148026 1.857 END IONS BEGIN IONS TITLE=CCMSLIB00010150393 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150393 SCANS=20669 43.017761 2.745 83.049049 2.838 97.064629 44.855999 123.080338 100.0 123.091194 1.725 135.079971 1.755 137.096146 5.937 145.101028 2.438 159.117294 1.837 171.117462 2.0 173.132721 2.67 177.127579 2.084 187.148361 1.652 189.128067 1.919 191.143585 1.593 203.144165 1.678 205.158875 2.068 257.153656 3.061 267.211853 4.103 275.165771 1.894 285.223816 2.83 309.220398 1.755 327.232697 3.055 345.2435 11.384 END IONS BEGIN IONS TITLE=CCMSLIB00010150394 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=medroxyprogesterone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150394 SCANS=20670 97.064377 42.229 123.079971 100.0 137.095886 4.377 149.718445 6.763 173.521072 4.0 205.158676 5.021 267.210663 5.098 275.164154 5.501 285.22168 5.161 309.220947 4.368 327.231812 9.497 345.242493 87.601997 END IONS BEGIN IONS TITLE=CCMSLIB00010150395 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150395 SCANS=20671 41.02607 0.117 42.033901 0.122 51.00412 0.241 51.023006 0.122 52.030785 0.188 53.038631 0.146 54.033894 0.063 55.029152 0.077 57.013523 0.955 63.022919 0.226 65.026001 0.061 65.038567 1.232 66.02124 0.647 66.033791 0.09 67.041656 0.131 68.049461 0.146 70.052536 0.064 75.004066 0.238 77.019722 0.204 77.038597 0.101 79.02092 0.159 80.049446 0.126 81.013474 0.402 81.057335 0.067 83.029121 0.138 91.054161 3.516 93.044716 0.115 94.052528 0.085 94.065079 0.068 95.04911 0.122 101.01973 1.093 106.052605 0.076 107.02916 0.767 107.047775 0.09 107.060349 0.176 108.068169 0.151 109.063454 0.079 112.050552 0.593 120.080368 1.249 122.060143 0.102 122.071281 0.08 125.019882 0.072 127.025848 0.122 127.029785 0.537 127.032364 0.205 127.035324 100.0 127.037514 1.336 127.040359 0.883 127.044586 0.543 127.048012 0.107 127.052429 0.434 127.057388 0.391 134.071274 1.444 135.079086 6.671 135.081726 0.095 149.715225 0.373 149.71788 0.225 151.035416 0.072 164.043213 0.476 172.055771 0.149 173.519394 0.209 173.523239 0.215 173.526855 0.199 174.07135 0.082 177.051392 0.343 179.06694 0.35 192.062042 0.112 193.069794 0.075 205.046219 0.098 214.077423 0.141 227.085556 0.201 242.109024 0.122 262.115417 2.136 270.104462 0.325 290.110291 26.146 290.185425 0.153 409.18399 1.537 END IONS BEGIN IONS TITLE=CCMSLIB00010150396 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150396 SCANS=20672 79.02092 0.314 91.053986 5.373 112.050537 0.916 120.080353 2.469 127.035233 100.0 127.044273 1.073 127.052429 0.858 127.057388 0.772 135.079041 1.722 164.042892 0.297 173.519394 0.414 173.522354 0.397 173.52774 0.393 177.051712 0.309 179.06694 0.528 262.115662 4.22 270.104614 0.643 290.110291 51.667 290.185425 0.302 409.18399 3.036 END IONS BEGIN IONS TITLE=CCMSLIB00010150397 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150397 SCANS=20673 79.021019 0.314 91.054047 5.373 112.050537 0.916 127.035233 100.0 127.044273 1.073 127.052429 0.858 127.057388 0.772 135.079041 1.722 164.042892 0.297 173.527725 0.393 177.051712 0.309 179.06694 0.528 262.115753 4.22 270.104614 0.643 290.11084 3.734 END IONS BEGIN IONS TITLE=CCMSLIB00010150398 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150398 SCANS=20674 79.020813 0.603 91.053841 3.171 120.08036 4.778 127.035202 9.966 173.522354 0.769 262.115021 1.512 290.110229 100.0 290.185425 0.585 END IONS BEGIN IONS TITLE=CCMSLIB00010150399 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150399 SCANS=20675 91.053795 1.114 120.080338 4.784 127.036858 1.084 173.519394 0.964 173.527756 0.845 290.110291 100.0 409.18399 7.073 END IONS BEGIN IONS TITLE=CCMSLIB00010150400 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150400 SCANS=20676 91.053993 4.845 127.035172 100.0 127.044434 1.24 135.078934 1.958 173.527725 1.278 262.115601 3.965 290.110413 4.068 END IONS BEGIN IONS TITLE=CCMSLIB00010150401 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150401 SCANS=20677 91.053833 2.492 120.080284 3.601 127.035225 9.423 262.115906 1.795 290.110474 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150402 PEPMASS=409.183 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=MCE-DRUG NAME=ONC206 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1 INCHI=InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2 INCHIAUX=ITMGVSSHWMTJRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150402 SCANS=20678 120.080322 3.097 173.519394 2.722 290.110382 100.0 409.184113 6.839 END IONS BEGIN IONS TITLE=CCMSLIB00010150403 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150403 SCANS=20679 41.038666 4.099 43.054298 0.369 50.015148 0.489 51.022964 7.325 52.030827 0.22 53.038624 2.092 55.054276 6.631 56.964653 0.9 57.069954 0.241 58.064823 0.86 65.038574 2.831 66.046448 0.21 67.054199 11.859 69.06987 5.119 71.085533 0.247 77.038559 9.877 78.046364 0.551 79.054214 17.813999 79.056297 0.234 81.069855 21.465 81.071976 0.258 83.085495 0.999 91.054222 17.084999 92.062057 0.224 93.06987 29.226999 93.073372 0.295 95.049141 11.428 95.085533 3.676 103.054237 0.292 105.044746 1.78 105.069878 2.175 107.08551 14.588 107.087845 0.173 109.064789 0.752 119.085457 0.271 120.0112 0.57 121.101166 6.013 147.116882 0.185 149.104538 0.516 149.12352 0.206 149.126175 0.668 149.132462 100.0 149.139359 0.737 149.144363 0.756 149.154205 0.587 149.16066 0.778 149.708466 0.316 149.714188 0.567 149.71698 0.991 149.722778 0.369 149.730621 0.16 173.517639 0.39 173.52327 0.614 173.524689 0.668 173.529846 0.51 179.050476 0.212 197.015717 0.352 301.196167 0.445 325.07663 0.351 326.192261 0.576 327.175781 23.107 463.206451 4.203 END IONS BEGIN IONS TITLE=CCMSLIB00010150404 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150404 SCANS=20680 56.964653 0.9 58.064823 0.86 67.054085 3.443 69.069832 0.56 79.054123 1.702 81.069717 5.335 83.085388 0.423 91.054222 0.355 93.069756 10.213 95.085442 0.47 107.085419 6.098 120.0112 0.57 121.101097 3.77 149.104538 0.516 149.13237 100.0 149.144363 0.756 149.154205 0.587 149.16066 0.778 173.517639 0.39 173.52327 0.614 173.525635 0.668 173.529846 0.51 197.015717 0.352 301.196167 0.445 325.07663 0.351 326.192261 0.576 327.175781 23.107 463.206451 4.203 END IONS BEGIN IONS TITLE=CCMSLIB00010150405 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150405 SCANS=20681 56.964653 0.9 67.054085 3.443 69.069832 0.56 79.054123 1.702 81.069717 5.335 83.085388 0.423 91.054222 0.355 93.069756 10.213 95.085442 0.47 107.085419 6.098 121.101097 3.77 149.104538 0.516 149.132492 100.0 149.154205 0.587 149.16066 0.778 173.523376 0.614 173.529846 0.51 197.015717 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010150406 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150406 SCANS=20682 58.064835 1.446 120.0112 0.959 149.132202 100.0 149.144363 1.271 173.523148 0.995 325.076385 0.59 326.193115 0.561 327.175842 38.863998 463.207367 0.862 END IONS BEGIN IONS TITLE=CCMSLIB00010150407 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150407 SCANS=20683 58.064808 3.996 149.132187 62.058998 173.517639 1.954 173.525635 3.349 301.196167 2.232 325.076874 1.593 326.191772 2.885 327.17572 100.0 463.206329 21.062 END IONS BEGIN IONS TITLE=CCMSLIB00010150408 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150408 SCANS=20684 56.964653 0.9 67.0541 3.443 69.069832 0.56 79.054123 1.702 81.069725 5.335 83.085388 0.423 91.054222 0.355 93.069763 10.213 95.085442 0.47 107.085426 6.098 121.101074 3.77 149.104538 0.516 149.132507 100.0 149.154205 0.587 149.16066 0.778 173.529846 0.51 197.015717 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010150409 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150409 SCANS=20685 58.064835 1.446 120.0112 0.959 149.132172 100.0 149.144363 1.271 173.523926 0.954 325.076385 0.59 326.193115 0.561 327.175751 38.863998 463.207367 0.862 END IONS BEGIN IONS TITLE=CCMSLIB00010150410 PEPMASS=463.206 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=MCE-DRUG NAME=GDC-0276 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 INCHI=InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28) INCHIAUX=PTCBNPULJWGSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150410 SCANS=20686 58.064808 3.996 149.132111 62.058998 173.525635 3.349 301.196167 2.232 325.076874 1.593 326.191772 2.885 327.175568 100.0 463.206268 21.062 END IONS BEGIN IONS TITLE=CCMSLIB00010150411 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150411 SCANS=20687 40.01828 0.147 41.026089 2.513 41.038666 0.344 42.033897 13.733 43.041718 0.162 43.054264 0.276 44.049515 7.077 54.033882 0.435 55.041687 0.403 56.04945 42.470001 56.052174 0.38 57.057327 0.351 58.06509 1.405 68.049408 0.489 69.044716 0.232 70.065025 33.922001 70.06813 0.396 71.060265 0.531 72.08075 0.43 82.065086 0.317 83.060249 1.672 84.068092 4.782 85.075829 1.212 87.091438 0.698 97.075935 2.647 99.086601 0.107 99.091537 100.0 99.095512 0.601 99.098213 1.234 99.10321 1.154 99.106537 0.943 124.086906 0.627 149.714935 0.681 149.718124 0.321 173.515747 0.498 173.518677 0.41 173.521652 0.209 173.523956 0.444 173.526367 0.198 173.531265 0.327 173.534271 0.238 175.036682 1.281 348.084595 0.737 488.192352 3.035 END IONS BEGIN IONS TITLE=CCMSLIB00010150412 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150412 SCANS=20688 42.033787 0.467 44.049412 2.378 56.049343 19.226 56.052483 0.38 58.064953 0.569 68.049332 0.489 70.064919 24.108 70.069199 0.293 71.060173 0.475 82.065071 0.251 83.060158 1.672 84.067978 4.111 85.075829 1.212 87.091438 0.698 97.075821 1.899 99.091461 100.0 99.098274 1.234 99.10321 1.154 99.106537 0.943 124.086937 0.627 173.513809 0.211 173.515747 0.498 173.518677 0.41 173.523575 0.424 173.531265 0.327 173.534271 0.238 175.036682 1.281 348.085022 0.717 488.192352 3.035 END IONS BEGIN IONS TITLE=CCMSLIB00010150413 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150413 SCANS=20689 42.033787 0.968 44.049416 4.929 56.049347 39.859001 56.052483 0.789 58.06496 1.179 68.049332 1.014 70.064919 49.981998 70.069199 0.608 71.060173 0.985 82.065071 0.52 83.060165 3.465 84.067986 8.524 85.075714 0.737 87.091545 0.717 97.075813 3.52 99.091484 100.0 99.09864 1.028 99.103249 1.006 99.106628 0.934 173.51622 1.033 173.523575 0.879 173.534271 0.494 175.036682 2.656 END IONS BEGIN IONS TITLE=CCMSLIB00010150414 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150414 SCANS=20690 44.049385 1.143 56.049335 4.866 58.064938 0.219 70.064896 6.254 83.06015 1.606 84.06794 1.296 85.075813 1.212 87.091461 0.698 97.075813 1.899 99.091438 100.0 99.098175 1.234 99.103195 1.154 99.106468 0.943 124.086945 0.627 173.514725 0.227 173.531372 0.327 348.084961 0.717 END IONS BEGIN IONS TITLE=CCMSLIB00010150415 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150415 SCANS=20691 44.049503 0.273 56.049355 1.987 70.064926 2.39 83.06015 1.063 84.068054 0.532 85.07589 1.037 87.091347 0.639 97.075851 1.787 99.091469 100.0 99.098198 0.959 99.103218 1.216 99.106575 0.816 124.086922 0.716 173.513809 0.264 173.518677 0.511 173.531128 0.332 348.085144 0.566 488.192352 3.787 END IONS BEGIN IONS TITLE=CCMSLIB00010150416 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150416 SCANS=20692 42.033787 2.737 44.049419 8.012 56.049343 39.728001 70.064919 45.307999 83.06015 3.624 84.06797 8.902 97.075745 3.871 99.091499 100.0 99.099525 1.824 173.51622 3.573 173.534271 1.71 175.036758 2.544 END IONS BEGIN IONS TITLE=CCMSLIB00010150417 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150417 SCANS=20693 44.049366 1.732 56.049362 5.687 70.064903 6.798 83.060143 2.191 84.067947 1.145 85.075806 1.198 87.091431 0.714 97.075752 2.015 99.091484 100.0 99.098175 0.947 173.530914 1.093 348.08493 1.516 END IONS BEGIN IONS TITLE=CCMSLIB00010150418 PEPMASS=488.19 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=MCE-DRUG NAME=AZD-8529 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 INCHI=InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 INCHIAUX=IPCYZQQFECEHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150418 SCANS=20694 56.049366 1.694 70.064934 2.754 85.075783 1.514 97.075867 1.794 99.091454 100.0 99.098274 1.225 173.518677 1.873 348.08551 1.079 488.1922 5.527 END IONS BEGIN IONS TITLE=CCMSLIB00010150419 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150419 SCANS=20695 41.038563 3.096 44.049492 7.175 44.539894 0.227 48.795898 0.154 51.022953 1.433 53.038551 1.209 55.054234 2.742 57.069763 1.118 61.076 0.486 65.038544 1.393 67.054184 23.075001 69.069733 25.028 69.073959 0.462 69.076431 0.538 77.038536 1.065 78.046364 0.194 79.054161 10.605 79.056221 0.147 81.069763 52.348 81.074928 1.108 81.078278 0.981 81.080818 0.494 91.054207 3.548 93.069847 17.035999 93.072472 0.213 94.077652 0.215 95.049103 5.588 95.085442 12.01 105.044716 0.778 105.069839 0.418 107.085495 7.829 109.064789 0.218 109.100998 0.45 133.101181 0.256 135.110687 0.329 135.116806 57.831001 135.1194 0.206 135.122849 0.437 137.132462 5.055 149.700638 0.137 149.708374 0.287 149.713684 0.175 149.716232 0.524 149.71817 0.139 149.723663 0.248 150.127853 0.854 152.143417 0.991 173.522202 0.263 173.524597 0.405 173.526703 0.152 173.528931 0.374 173.533859 0.289 178.144562 0.195 178.149948 0.63 178.159134 100.0 178.16629 0.584 178.168396 0.704 178.170883 0.332 178.195435 0.329 180.174835 7.268 193.170044 2.613 195.175018 0.558 195.177139 0.35 195.185638 72.161003 195.194031 0.362 195.196121 0.435 195.19928 0.192 207.185715 1.183 331.310699 75.331001 331.404114 0.476 END IONS BEGIN IONS TITLE=CCMSLIB00010150420 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150420 SCANS=20696 41.038525 4.109 44.049454 9.525 53.038403 1.249 55.054089 1.095 57.069717 1.484 61.075924 0.646 65.038361 0.471 67.054024 9.838 69.069695 33.223999 69.073959 0.613 69.076431 0.714 79.054016 9.598 81.069725 69.489998 81.074928 1.471 81.078278 1.303 81.080818 0.655 91.054359 0.49 93.069679 4.625 95.085381 15.943 107.085327 3.023 109.100899 0.597 135.116776 54.452 137.132446 6.711 150.127853 1.134 152.143417 1.315 173.524261 0.53 173.528931 0.496 173.533859 0.384 178.159164 65.692001 178.195435 0.437 180.174835 9.648 193.170044 3.469 195.185623 59.012001 207.185715 1.571 331.310699 100.0 331.404114 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010150421 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150421 SCANS=20697 41.038506 5.914 44.049374 13.707 53.038403 1.797 55.054089 1.576 57.069683 2.136 61.075871 0.929 65.038361 0.678 67.053993 14.158 69.069633 47.811001 69.073959 0.882 69.076431 1.028 79.053993 13.813 81.069656 100.0 81.074997 2.117 81.078278 1.875 81.080704 0.943 91.054359 0.706 93.069679 6.656 95.085327 22.943001 107.085327 4.351 109.100899 0.859 135.116745 78.360001 137.132477 0.717 150.127808 1.632 152.143158 1.273 173.52887 0.714 173.533859 0.553 178.159286 36.053001 193.170425 0.853 195.185867 4.398 END IONS BEGIN IONS TITLE=CCMSLIB00010150422 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150422 SCANS=20698 41.038696 0.754 44.049515 12.598 57.069828 0.736 61.076 0.701 67.054268 1.98 69.069809 19.721001 79.054192 1.676 81.069801 74.581001 81.074768 1.017 81.080986 0.667 95.085449 14.292 135.116913 10.214 137.132462 10.216 150.12793 0.791 152.143448 2.002 173.528976 0.675 178.159134 100.0 178.195435 0.665 180.174896 13.73 193.17009 5.281 195.185638 89.831001 207.185623 2.391 331.310883 37.955002 END IONS BEGIN IONS TITLE=CCMSLIB00010150423 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150423 SCANS=20699 44.049549 2.992 69.069847 3.117 81.069778 15.75 95.085472 2.472 135.11702 0.813 137.132431 3.228 152.143799 0.453 173.524261 0.53 178.159103 28.629999 180.174774 9.648 193.169861 1.751 195.185562 41.425999 207.185822 1.447 331.310669 100.0 331.404114 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010150424 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150424 SCANS=20700 41.038506 5.914 44.049366 13.707 53.038403 1.797 55.054089 1.576 57.069683 2.136 61.075871 0.929 65.038361 0.678 67.053986 14.158 69.069633 47.811001 69.073959 0.882 69.076431 1.028 79.053993 13.813 81.069649 100.0 81.074997 2.117 81.078278 1.875 81.080704 0.943 91.054359 0.706 93.069664 6.656 95.08532 22.943001 107.085327 4.351 109.100899 0.859 135.116745 78.360001 137.132477 0.717 150.127808 1.632 152.143158 1.273 173.533859 0.553 178.159286 36.053001 193.170425 0.853 195.185867 4.398 END IONS BEGIN IONS TITLE=CCMSLIB00010150425 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150425 SCANS=20701 41.038696 0.754 44.049534 12.598 57.069828 0.736 61.076 0.701 67.054268 1.98 69.069824 19.721001 79.054192 1.676 81.069817 74.581001 81.074768 1.017 81.080986 0.667 95.085472 14.292 135.116913 10.214 137.132446 10.216 150.12793 0.791 152.143448 2.002 173.528671 0.675 178.159134 100.0 178.195435 0.665 180.17485 13.73 193.169998 5.281 195.185638 89.831001 207.185623 2.391 331.310822 37.955002 END IONS BEGIN IONS TITLE=CCMSLIB00010150426 PEPMASS=331.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SQ109 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22? INCHIAUX=JFIBVDBTCDTBRH-UNRAVDGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150426 SCANS=20702 44.049549 2.992 69.069847 3.117 81.069817 15.75 95.085472 2.472 135.11702 0.813 137.132431 3.228 152.143799 0.453 173.523407 0.507 178.159134 28.629999 180.174789 9.648 193.169922 1.751 195.185593 41.425999 207.185822 1.447 331.310638 100.0 331.404114 0.632 END IONS BEGIN IONS TITLE=CCMSLIB00010150427 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150427 SCANS=20703 40.018253 0.686 42.033924 0.751 51.02298 1.824 52.018227 1.563 53.038635 0.862 54.033875 2.408 55.054123 7.389 58.065289 0.701 65.038589 1.302 67.029091 7.222 67.054245 0.336 70.064949 0.857 74.015083 0.606 75.022926 0.829 76.030708 0.29 77.038574 3.151 78.033813 3.7 79.029091 1.245 89.038589 4.783 90.046432 3.544 91.05423 14.995 94.065086 0.356 95.049133 3.153 98.015091 1.132 99.022911 0.547 100.030823 0.4 101.038597 0.529 102.046379 1.561 103.041649 0.362 103.054192 6.997 104.049461 21.271 105.044746 0.626 106.065147 0.352 111.022881 0.375 115.041801 0.348 115.054268 2.117 116.0495 16.315001 117.05732 6.807 117.06987 0.709 118.065132 5.549 119.049156 1.144 122.015137 1.039 123.02298 0.776 124.030678 0.455 126.033852 1.047 126.046425 1.36 127.04174 0.837 127.054146 0.464 128.049484 31.254999 128.062088 0.676 129.044739 1.642 129.057373 1.053 129.069931 0.635 130.040131 0.326 130.06514 1.914 131.070343 1.132 134.060104 2.038 139.054382 0.348 140.049606 0.404 141.069855 0.348 142.052597 1.051 142.065186 0.966 143.060425 7.314 143.073074 0.451 144.044403 1.067 144.068298 0.942 144.08078 1.176 145.064743 0.636 145.076019 6.318 146.015259 0.285 146.060074 5.601 147.022934 0.332 148.030777 0.593 149.038559 1.605 149.690048 0.4 149.698547 0.341 149.70105 0.477 149.703369 0.509 149.706284 1.344 149.70871 0.315 149.71048 0.89 149.71344 2.113 149.715912 1.938 149.71814 2.322 149.721161 0.368 149.725739 1.624 149.732407 0.515 149.737473 0.349 150.046432 12.738 151.05426 4.452 152.062088 8.676 153.044724 2.426 153.057388 0.359 154.040039 1.768 154.052658 0.463 154.065094 1.995 155.060364 3.491 156.068176 0.413 156.080902 0.42 157.076141 0.787 161.038651 0.897 163.054306 1.223 164.049423 0.341 164.06218 0.816 165.069992 14.147 166.065201 0.366 166.077805 2.869 167.049072 0.45 167.07312 1.604 167.085648 17.034 168.081146 0.349 169.064911 7.444 169.076172 3.372 170.060089 0.604 170.071381 32.529999 170.083939 0.65 171.055435 5.002 171.091812 0.672 173.038696 0.575 173.517838 0.796 173.523376 2.355 173.525574 1.16 173.527466 1.022 173.530624 0.731 173.534897 0.652 174.04657 8.759 175.041779 1.308 175.054398 2.827 176.06221 32.632 177.057465 5.168 177.070053 18.58 178.065277 1.0 178.077866 7.403 179.060547 1.527 179.073074 1.211 179.085709 1.298 180.080856 0.328 181.06369 1.678 181.076111 1.692 182.071426 2.421 182.084351 0.373 183.091858 0.322 185.038712 0.821 186.046524 0.818 187.054367 2.101 188.049637 1.08 188.082077 0.491 189.057358 0.424 189.070007 1.474 190.065231 1.894 191.073029 1.69 192.080887 5.021 193.064941 1.4 193.08876 20.288 194.060242 0.662 194.096558 68.646004 195.080597 2.163 195.091614 0.371 195.105072 0.783 197.03894 0.443 198.046524 2.203 199.04184 0.42 199.054337 1.334 199.123154 0.318 200.06221 3.842 201.057449 4.525 201.070038 1.144 202.065338 5.019 202.077866 2.716 203.073105 48.823002 203.085419 1.148 204.069778 0.486 204.080948 75.440002 204.092285 0.476 205.076233 4.117 205.088776 0.861 206.083908 0.483 206.096664 2.617 209.038666 0.319 209.107849 0.864 211.054382 0.945 212.049759 0.763 213.070129 1.262 214.065353 1.482 215.073227 0.505 215.085815 0.417 216.068604 0.473 216.081039 2.071 217.076294 0.608 217.088867 2.034 218.084198 1.768 219.091949 3.539 220.076065 2.498 220.099792 1.749 220.11235 1.487 221.107605 74.042 222.09169 0.819 224.062332 0.554 224.118439 0.688 225.057388 0.545 226.065201 0.665 226.078003 1.267 227.073181 1.825 228.080948 1.526 228.093857 0.555 229.076294 4.753 229.08873 0.755 230.084106 1.636 230.09668 7.377 231.091919 29.813 231.098938 0.363 231.104691 0.536 232.087021 0.508 232.099869 5.05 232.11232 1.402 233.095398 0.819 233.107605 49.157001 233.1203 0.495 234.11554 4.753 234.127625 0.294 235.054626 0.34 235.123322 1.055 236.049774 0.375 237.057419 0.449 237.070114 0.946 238.065369 2.759 238.077591 0.339 239.07309 1.399 239.085754 1.741 240.06868 0.582 240.081024 4.264 241.076248 1.252 241.088806 4.643 242.084076 0.603 242.096603 0.711 243.091843 0.518 244.09967 0.345 245.107483 0.461 246.102783 4.573 247.0867 0.395 247.110748 4.372 247.123169 13.942 248.10321 0.553 248.11261 1.176 248.118454 100.0 248.130707 7.414 248.143463 1.957 249.126175 0.809 249.138931 0.568 252.080994 0.351 252.093613 0.371 253.076279 0.582 253.088715 0.615 254.096573 1.336 255.091858 2.495 256.099701 1.12 256.112122 0.496 257.107483 2.662 258.102814 0.654 258.128082 0.563 259.12326 9.052 260.118591 19.676001 260.131165 1.743 261.138824 2.544 263.154449 0.348 269.10791 0.525 272.118469 0.727 273.139374 4.008 274.134644 3.37 289.1586 1.002 290.16568 0.813 300.149872 0.869 302.165558 22.167 303.173096 0.691 320.17392 0.659 362.22403 0.763 378.18277 1.645 420.229248 9.723 END IONS BEGIN IONS TITLE=CCMSLIB00010150428 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150428 SCANS=20704 55.054096 75.989998 58.065289 7.214 70.064796 8.739 91.054047 7.275 103.054024 24.74 104.049324 11.437 131.070343 11.642 155.06044 13.681 167.085297 12.247 173.517838 8.186 173.525146 11.893 173.527542 10.507 173.530624 7.522 173.534897 6.71 179.085815 9.106 193.089096 12.366 194.096817 19.586 195.105072 8.049 204.081543 7.886 206.096878 10.379 209.107849 8.883 221.108139 35.786999 231.091873 6.613 232.10144 8.905 233.108032 61.743 234.116089 10.498 248.11908 41.693001 260.119293 56.785 273.140533 9.158 274.135437 17.777 289.1586 10.306 290.16568 8.36 302.166107 53.444 320.17392 6.782 362.22403 7.848 378.18277 16.921 420.229248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150429 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150429 SCANS=20705 55.054092 100.0 58.065289 9.494 70.064796 11.501 91.054047 9.574 103.054024 32.556999 104.049324 15.051 155.06044 18.003 167.085297 16.115999 173.517761 9.204 173.526093 14.629 173.534897 8.83 179.085815 11.983 193.089096 16.273001 194.096817 25.774 195.105072 10.592 204.081543 10.377 206.096878 13.658 209.107849 11.689 221.108185 47.095001 231.091873 8.703 232.10144 11.718 233.107925 81.251999 234.116089 13.815 248.118896 54.867001 260.119263 74.726997 274.135559 23.393 289.158905 11.17 302.166046 27.396999 END IONS BEGIN IONS TITLE=CCMSLIB00010150430 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150430 SCANS=20706 173.517899 8.186 173.524261 11.893 173.529617 7.365 420.229218 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150431 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150431 SCANS=20707 55.054104 100.0 131.070343 21.43 173.527542 19.341 173.531601 13.847 221.108063 41.931 233.10817 90.603996 248.119537 33.405998 260.119354 63.34 273.140533 16.858 274.135162 15.373 289.158325 18.971001 290.16568 15.389 302.166138 98.377998 320.17392 12.484 362.22403 14.447 378.18277 31.148001 420.229431 29.035 END IONS BEGIN IONS TITLE=CCMSLIB00010150432 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150432 SCANS=20708 55.054089 84.327003 103.053879 44.709999 173.517761 34.382999 173.534897 32.983002 221.107834 33.814999 233.108063 100.0 248.119736 46.908001 260.119049 83.269997 274.136566 37.422001 END IONS BEGIN IONS TITLE=CCMSLIB00010150434 PEPMASS=420.228 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=MCE-DRUG NAME=MRE-269 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) INCHIAUX=OJQMKCBWYCWFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150434 SCANS=20710 55.05405 72.392998 173.528442 52.195 221.108459 39.182999 233.108826 75.626999 260.120453 48.536999 302.16571 100.0 420.230896 41.792999 END IONS BEGIN IONS TITLE=CCMSLIB00010150440 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150440 SCANS=20716 43.017811 51.667999 43.019974 1.626 43.022152 0.523 44.049446 0.368 44.979343 1.385 45.033436 0.238 45.98716 1.947 46.994976 7.467 48.990784 0.297 55.934425 0.242 57.934734 4.308 58.065029 0.716 58.932617 2.403 59.940403 0.453 60.080662 8.791 60.08416 0.203 61.010586 2.7 62.018394 11.641 62.021976 0.248 62.989803 3.711 63.021877 0.094 63.997692 0.348 64.014137 0.387 70.957756 0.626 71.072731 0.407 72.937057 0.81 72.958138 0.251 73.956017 0.723 74.927505 0.875 74.937485 0.389 75.93531 2.653 75.945236 0.27 76.9431 0.214 77.950981 0.251 78.013245 3.066 79.02108 8.533 80.024635 0.173 81.016838 0.356 86.096504 0.211 87.0373 0.349 87.043877 100.0 87.049644 0.9 87.053566 1.446 87.05616 1.006 87.060097 0.407 90.947662 0.275 91.912498 1.049 93.9459 0.7 104.920387 0.208 108.925224 0.086 109.92308 0.35 114.986168 0.458 115.486984 0.316 115.984566 0.91 116.485207 1.775 116.909294 0.116 118.086075 0.19 119.907539 0.923 122.930779 0.428 122.940865 0.202 123.991371 0.508 124.492249 0.514 124.990723 1.702 125.490532 6.321 133.996948 0.315 134.919739 0.317 136.919678 0.379 136.998917 0.233 137.918121 0.918 137.928375 0.227 138.935944 0.433 138.975143 0.393 146.082321 0.169 146.117584 24.562 146.486984 0.28 147.980576 1.656 149.716049 0.222 149.718491 0.114 150.951096 0.667 150.972427 0.222 151.943451 0.362 152.94165 2.312 153.949142 1.987 153.959564 2.63 154.957901 0.379 155.492294 0.236 155.92865 0.474 170.952271 1.388 171.960175 0.191 173.524368 0.111 185.964905 0.091 187.96019 0.081 188.962753 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010150441 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150441 SCANS=20717 43.017811 51.667999 43.019974 1.626 43.022152 0.523 44.049446 0.368 44.979305 1.385 45.033436 0.238 45.987141 1.947 46.994946 7.467 48.990761 0.297 55.934418 0.242 57.934704 4.308 58.065029 0.716 58.932556 2.403 59.940372 0.453 60.080662 8.791 60.08416 0.203 61.010551 2.7 62.018349 11.641 62.021976 0.248 62.989784 3.711 63.997669 0.348 64.014091 0.387 70.957718 0.626 71.072731 0.407 72.936989 0.81 72.958138 0.251 73.955986 0.723 74.927452 0.875 74.937454 0.389 75.935249 2.653 75.945236 0.27 76.9431 0.214 77.950981 0.251 78.013229 3.066 79.021065 8.533 80.024635 0.173 81.016838 0.356 86.096504 0.211 87.0373 0.349 87.043877 100.0 87.049644 0.9 87.053566 1.446 87.05616 1.006 87.060097 0.407 90.947601 0.275 91.91246 1.049 93.945862 0.7 104.920357 0.208 109.923019 0.35 114.986168 0.458 115.486984 0.316 115.984566 0.91 116.485207 1.775 118.086075 0.19 119.907578 0.923 122.930679 0.428 122.940865 0.202 123.991371 0.508 124.492249 0.514 124.990822 1.702 125.490532 6.321 133.996948 0.315 134.919617 0.317 136.91954 0.379 136.998917 0.233 137.918121 0.918 137.928589 0.227 138.935944 0.433 138.975143 0.393 146.082321 0.169 146.117584 24.562 146.486984 0.28 147.980576 1.656 150.951096 0.667 150.972427 0.222 151.943451 0.362 152.941666 2.312 153.949142 1.987 153.959595 2.63 154.957901 0.379 155.492294 0.236 155.928711 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010150442 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150442 SCANS=20718 43.017807 100.0 43.019974 3.147 43.021023 2.364 43.022152 1.011 44.049446 0.713 44.979305 2.681 45.033436 0.46 45.987144 3.768 46.994949 14.452 48.990761 0.574 55.934418 0.468 57.934704 8.338 58.065029 1.385 58.932556 4.65 59.940372 0.878 60.080677 2.889 61.010551 5.226 62.018368 11.796 62.989796 7.183 63.997604 0.674 64.014107 0.46 70.957718 1.212 71.072731 0.788 72.936989 1.568 72.958138 0.485 73.955986 1.399 74.927452 1.694 74.937454 0.752 75.935249 5.134 75.945236 0.522 76.9431 0.415 77.950981 0.485 78.013245 1.111 79.021118 0.757 87.043938 34.990002 87.056236 0.388 90.947601 0.532 91.91246 2.031 93.945862 1.356 109.923019 0.677 119.907578 1.786 137.918137 1.161 138.935944 0.837 153.959488 0.76 END IONS BEGIN IONS TITLE=CCMSLIB00010150443 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150443 SCANS=20719 43.017879 1.79 45.987118 0.408 46.994946 0.787 60.080658 9.96 60.08416 0.23 61.010551 1.244 62.018345 9.788 62.989765 1.615 78.013222 3.474 79.021065 9.668 80.024635 0.197 81.016853 0.403 87.043869 100.0 87.049774 0.929 87.053581 1.443 87.056129 0.928 87.060181 0.461 114.986168 0.519 115.486984 0.358 115.984566 1.031 116.485207 2.011 118.086075 0.215 122.93055 0.201 123.991318 0.354 124.492165 0.551 124.990913 1.928 125.490532 7.161 133.996964 0.202 134.919586 0.189 136.919815 0.208 137.918106 0.472 138.975143 0.445 146.082321 0.192 146.117569 27.829 146.486984 0.317 147.98056 1.877 150.951035 0.756 150.972427 0.251 151.943558 0.41 152.941666 2.619 153.949173 2.251 153.959778 2.117 154.957779 0.429 155.492294 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150444 PEPMASS=146.118 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=MCE-DRUG NAME=acetylcholine (Chimeric precursor selection) [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150444 SCANS=20720 43.017845 3.092 45.987133 0.671 46.994938 1.344 60.080666 7.256 61.010555 1.898 62.018345 11.641 62.021976 0.248 62.023876 0.183 62.98978 1.833 63.997791 0.191 64.014084 0.387 78.013237 3.053 79.021057 5.914 81.016815 0.342 86.096504 0.211 87.0373 0.349 87.043877 100.0 87.049522 0.9 87.053558 1.446 87.056175 1.006 87.060005 0.384 104.920357 0.208 122.930733 0.428 122.940865 0.202 123.991402 0.508 124.492325 0.514 124.9907 1.312 125.490524 4.238 133.996933 0.315 134.919632 0.317 136.919403 0.379 136.998917 0.233 137.918121 0.918 137.928589 0.227 146.117615 9.768 147.980606 0.334 150.951172 0.496 151.943283 0.235 152.941681 2.042 153.94902 0.517 153.959488 2.63 154.958054 0.287 155.928711 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010150445 PEPMASS=272.201 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=MCE-DRUG NAME=Nepinalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150445 SCANS=20721 41.03867 1.296 43.017899 31.423 43.019974 0.511 43.05431 0.811 45.033619 0.129 46.77813 0.218 50.015205 0.123 51.023014 0.267 53.038647 0.326 55.054276 2.47 57.069954 0.169 59.049145 2.173 61.010525 0.372 62.018333 0.342 63.022964 0.182 64.014122 0.158 65.038605 1.538 67.054283 0.108 69.069923 0.457 71.049194 0.239 74.015106 0.262 74.930679 0.224 75.022957 0.173 76.030762 0.244 77.038589 0.418 78.046425 0.509 79.021088 0.49 79.054291 0.166 86.096329 2.951 87.022888 0.066 89.038597 0.368 90.046463 0.157 91.054268 14.456 91.056816 0.138 95.049164 0.458 98.015167 0.18 98.096321 0.251 102.04644 0.825 103.05426 2.132 104.062187 0.122 105.033569 0.085 105.044777 0.067 105.069946 0.934 115.054298 5.208 115.056557 0.07 116.062111 1.799 117.065063 0.066 117.069923 11.921 117.074844 0.108 118.041344 0.111 122.01516 0.112 126.046448 0.796 127.054276 0.32 128.062103 2.893 129.069977 3.943 130.077835 0.724 131.04921 0.984 131.085602 13.828 131.087799 0.087 131.091476 0.106 132.057053 0.251 133.064926 0.199 141.069992 2.123 142.077789 0.691 143.085632 2.467 144.057144 0.262 144.093552 0.147 145.064926 3.782 145.101303 3.26 146.072906 0.061 149.706772 0.113 149.715485 0.204 149.717361 0.172 149.721649 0.134 149.729736 0.086 150.046478 0.389 151.054321 0.179 152.062149 1.814 152.951645 0.18 153.069992 0.724 154.07782 0.666 155.060516 0.352 157.010925 0.256 157.065048 0.155 157.101364 0.966 158.072876 0.095 159.080627 5.936 159.116989 1.691 166.995056 0.171 167.085907 0.065 169.101456 1.094 170.955826 0.119 171.080719 0.22 172.088623 0.781 173.522339 0.12 173.525772 0.104 186.099625 0.108 187.09375 0.08 187.096329 0.172 187.099182 0.137 187.10202 0.765 187.104065 0.645 187.111954 100.0 187.121811 0.639 187.124832 0.329 187.151459 0.308 188.96759 0.126 193.953949 0.144 194.990219 0.473 211.963364 0.198 272.17514 0.192 272.20166 20.375 272.294434 0.178 END IONS BEGIN IONS TITLE=CCMSLIB00010150446 PEPMASS=272.201 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=MCE-DRUG NAME=Nepinalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150446 SCANS=20722 41.038521 0.412 43.017765 30.938 43.019974 1.142 43.054195 0.341 55.054043 1.009 59.049007 2.225 61.010525 0.832 62.018333 0.764 64.014122 0.353 74.930679 0.5 79.021088 1.094 86.096329 6.591 91.054153 1.548 98.096321 0.56 103.0541 0.976 115.054184 0.662 117.069801 11.519 128.061935 0.99 129.069946 2.086 131.049042 0.983 131.085526 13.648 141.069931 1.616 142.077515 0.563 143.085632 2.918 145.064865 4.14 145.101273 4.699 152.951645 0.402 154.077652 0.681 157.010925 0.571 157.101364 1.211 159.080673 6.381 159.116989 1.867 166.995056 0.382 169.10144 1.473 170.955826 0.266 172.088684 0.87 173.521591 0.269 187.111984 100.0 187.151459 0.687 188.96759 0.281 193.953949 0.323 194.990219 1.056 211.963364 0.443 272.17514 0.429 272.20166 45.512001 272.294434 0.398 END IONS BEGIN IONS TITLE=CCMSLIB00010150447 PEPMASS=272.201 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=MCE-DRUG NAME=Nepinalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150447 SCANS=20723 41.038521 1.333 43.01775 100.0 43.019974 3.69 43.020988 2.739 43.054195 1.102 55.054043 3.262 59.048985 7.19 61.010525 2.689 62.018227 2.471 64.014122 1.142 74.930679 1.617 79.020912 2.562 86.096214 5.093 91.054153 5.005 98.096321 1.811 103.0541 3.156 115.054184 2.141 117.069794 37.233002 128.061935 3.2 129.069946 6.743 131.049042 3.177 131.085526 44.113998 141.069931 5.225 142.077515 1.82 143.085587 9.433 145.064896 13.382 145.101212 15.187 154.077652 2.201 157.010925 1.845 157.101334 3.913 159.080643 20.622999 159.116989 6.035 169.101456 4.763 172.088684 2.811 187.112137 37.351002 END IONS BEGIN IONS TITLE=CCMSLIB00010150448 PEPMASS=272.201 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=MCE-DRUG NAME=Nepinalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150448 SCANS=20724 43.017956 2.552 59.049137 0.382 62.018471 0.583 79.021194 0.998 86.09642 6.591 117.069908 0.691 131.085648 0.876 143.085846 0.73 145.064651 0.694 145.101624 0.84 152.951645 0.402 157.101456 0.43 159.080704 4.219 159.116974 1.104 166.995056 0.382 169.10141 0.459 187.111923 100.0 187.151825 0.687 194.98996 0.545 272.201294 13.726 END IONS BEGIN IONS TITLE=CCMSLIB00010150449 PEPMASS=272.201 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=MCE-DRUG NAME=Nepinalone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150449 SCANS=20725 79.021118 2.103 86.09626 11.457 159.080948 0.853 170.955826 0.512 173.521591 0.517 187.112045 100.0 187.150574 0.541 188.96759 0.54 193.953949 0.62 194.990356 2.029 211.963364 0.851 272.17514 0.823 272.201782 87.462997 272.294434 0.765 END IONS BEGIN IONS TITLE=CCMSLIB00010150450 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=MCE-DRUG NAME=Oseltamivir acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=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=3 SPECTRUMID=CCMSLIB00010150450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150450 SCANS=20726 41.02607 0.642 41.038658 2.263 42.033897 1.167 43.01791 13.834 43.054153 1.013 45.044773 1.28 46.028809 0.378 50.015167 0.85 51.022984 24.899 53.038609 3.36 54.033875 0.779 55.017857 0.528 55.054276 1.832 60.044376 5.153 65.038567 43.591 66.046394 8.441 67.041641 7.95 67.054199 24.1 68.049423 2.055 70.028763 0.327 71.024025 0.544 75.022881 0.573 77.038567 20.094999 78.033821 1.363 79.021286 0.742 79.041641 0.499 80.049454 8.019 81.057297 0.765 82.065102 7.364 83.049133 3.527 87.055351 0.53 92.049461 22.896999 93.033478 14.687 93.057297 34.730999 94.062492 0.614 94.065109 78.970001 94.067856 1.255 94.071968 1.238 95.049126 24.686001 96.044373 1.836 102.033768 0.787 105.044724 3.558 108.044304 0.899 108.068184 0.549 109.052254 0.713 109.076027 6.453 110.060028 11.216 111.044067 7.292 112.039352 0.36 119.060394 2.643 120.042084 0.496 120.044411 49.560001 120.047012 0.657 121.02845 1.463 133.076019 0.539 134.060226 0.722 136.075775 4.562 137.071014 27.742001 138.054993 100.0 138.057495 0.976 138.061295 0.754 138.064453 1.756 139.039001 4.138 149.71373 0.435 149.716125 1.466 151.086655 1.0 152.070618 0.523 155.081558 1.823 156.065552 9.383 161.07106 0.704 162.055069 6.294 173.523773 0.776 173.525848 0.653 179.081741 4.526 180.06575 45.963001 197.092331 60.589001 198.055099 0.734 198.076309 27.386 215.10318 18.459999 268.155334 4.074 285.181976 3.623 END IONS BEGIN IONS TITLE=CCMSLIB00010150451 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=MCE-DRUG NAME=Oseltamivir acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=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=3 SPECTRUMID=CCMSLIB00010150451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150451 SCANS=20727 43.017738 3.924 43.054153 1.093 45.044628 1.082 53.038437 1.234 60.044239 4.743 65.038383 8.78 67.054001 14.945 68.049248 2.216 77.03833 2.066 79.021286 0.8 80.049248 2.413 82.064873 2.325 83.049004 2.146 92.049232 8.855 93.033295 15.836 93.057106 3.931 94.064911 72.496002 94.071968 1.335 95.048927 14.904 105.044563 1.848 108.044037 0.899 109.075829 5.491 110.059837 12.093 111.043884 2.79 119.060265 2.338 120.044281 45.909 136.07579 2.485 137.070877 9.438 138.054886 100.0 138.064453 1.893 139.038956 2.603 155.08168 0.801 156.065781 1.598 162.055023 6.017 179.081757 4.88 180.065796 49.557999 197.092377 65.327003 198.055099 0.792 198.076447 27.339001 215.103226 19.903999 268.155334 4.393 285.181976 3.907 END IONS BEGIN IONS TITLE=CCMSLIB00010150452 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=MCE-DRUG NAME=Oseltamivir acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=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=3 SPECTRUMID=CCMSLIB00010150452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150452 SCANS=20728 43.017738 5.413 43.054153 1.507 45.044628 1.492 53.038437 1.702 60.044216 6.543 65.038383 12.111 67.054001 20.615 68.049248 3.057 77.03833 2.849 80.049248 3.329 82.064873 3.207 83.049004 2.96 92.049232 12.214 93.033295 21.844 93.057106 5.423 94.064896 100.0 94.071968 1.842 95.048927 20.558001 105.044563 2.549 108.044037 1.241 109.075829 7.575 110.059837 16.681 111.043846 2.681 119.060188 3.224 120.044258 63.326 137.070847 10.888 138.054825 44.051998 162.054688 1.487 END IONS BEGIN IONS TITLE=CCMSLIB00010150453 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=MCE-DRUG NAME=Oseltamivir acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=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=3 SPECTRUMID=CCMSLIB00010150453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150453 SCANS=20729 60.044266 3.245 79.021286 1.21 94.064972 11.865 111.04409 1.337 120.04435 9.233 136.075729 1.508 137.070938 8.139 138.054932 100.0 139.039001 1.831 162.055084 5.028 179.081772 5.348 180.065811 73.581001 197.092392 98.877998 198.076431 34.397999 215.103241 30.125 268.155426 6.648 285.181976 5.913 END IONS BEGIN IONS TITLE=CCMSLIB00010150454 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=MCE-DRUG NAME=Oseltamivir acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=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=3 SPECTRUMID=CCMSLIB00010150454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150454 SCANS=20730 60.044254 4.141 93.033379 0.716 94.064941 15.11 111.043846 2.79 119.060486 0.828 120.044327 11.326 136.075806 2.485 137.070877 9.438 138.054871 100.0 138.064453 1.893 139.03894 2.603 155.08168 0.801 156.065781 1.598 162.055054 6.017 179.081757 4.88 180.065781 49.557999 197.092331 37.023998 198.055099 0.792 198.076447 27.339001 215.103195 11.035 268.155182 2.028 END IONS BEGIN IONS TITLE=CCMSLIB00010150455 PEPMASS=593.285 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=MCE-DRUG NAME=(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1 INCHI=InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38) INCHIAUX=KKRRTZFDLYCBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150455 SCANS=20731 41.038666 2.504 42.033916 23.899 50.015156 0.513 51.022987 5.109 52.030815 3.452 53.038616 57.116001 54.03392 0.282 55.017864 0.734 65.038574 6.0 66.046432 0.429 67.041672 0.294 67.054207 9.901 68.049507 0.423 77.038582 0.704 78.033829 1.781 79.017845 2.359 79.041664 1.308 81.033493 1.206 87.04377 0.52 92.0495 0.604 93.05732 3.773 94.065109 24.035 95.049141 1.391 96.04438 2.237 107.036575 0.467 110.059982 1.388 122.054764 0.494 122.06002 100.0 122.065178 0.784 122.068779 0.454 122.07618 0.906 124.075569 0.529 146.117584 0.732 173.519196 0.835 173.532166 0.657 593.286133 1.255 END IONS BEGIN IONS TITLE=CCMSLIB00010150456 PEPMASS=593.285 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=MCE-DRUG NAME=(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1 INCHI=InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38) INCHIAUX=KKRRTZFDLYCBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150456 SCANS=20732 53.038513 9.5 65.038429 0.821 67.0541 3.216 87.04377 0.699 93.05722 0.724 94.064995 8.104 95.049095 0.829 96.044312 0.988 110.059769 0.773 122.059998 100.0 122.068779 0.609 122.07618 1.217 124.075569 0.711 146.117584 0.984 173.519196 1.121 173.532166 0.882 593.286133 1.687 END IONS BEGIN IONS TITLE=CCMSLIB00010150457 PEPMASS=593.285 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=MCE-DRUG NAME=(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1 INCHI=InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38) INCHIAUX=KKRRTZFDLYCBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150457 SCANS=20733 53.038521 17.256001 65.038429 1.492 67.0541 5.842 87.04377 1.269 93.05722 1.315 94.065002 14.72 95.049095 1.507 96.044312 1.795 110.059769 1.403 122.060036 100.0 173.518906 2.037 END IONS BEGIN IONS TITLE=CCMSLIB00010150458 PEPMASS=593.285 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=MCE-DRUG NAME=(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1 INCHI=InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38) INCHIAUX=KKRRTZFDLYCBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150458 SCANS=20734 53.038448 0.895 94.064911 0.749 122.059982 100.0 122.07618 1.217 124.075569 0.711 146.117615 0.849 173.519516 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010150459 PEPMASS=593.285 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=MCE-DRUG NAME=(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1 INCHI=InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38) INCHIAUX=KKRRTZFDLYCBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150459 SCANS=20735 122.059975 100.0 122.068779 1.817 146.117569 2.933 173.532166 2.631 593.286133 5.029 END IONS BEGIN IONS TITLE=CCMSLIB00010150460 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150460 SCANS=20736 41.038609 1.553 42.033863 4.088 44.049526 1.606 49.793827 1.693 49.796627 2.055 53.038605 0.809 55.054104 8.167 69.069748 2.564 70.064857 11.225 96.080299 3.486 98.09613 55.713001 149.713593 3.042 149.715683 6.963 149.71817 2.418 150.053696 0.876 173.516785 2.549 173.519241 3.113 173.524139 3.573 173.526291 1.658 186.071274 1.432 214.066177 76.177002 215.073257 1.294 216.068268 1.422 217.075851 0.79 229.052948 3.924 242.084076 0.978 244.063034 2.696 245.070755 4.819 246.056915 1.361 258.078949 0.829 260.074432 0.861 261.082153 4.502 266.065155 0.852 273.065948 2.005 281.065002 1.36 282.128723 2.807 283.080505 1.608 289.077362 1.964 298.074768 6.103 304.101074 0.765 308.075134 1.913 309.083282 9.241 321.083252 5.814 322.09079 1.244 332.095062 1.033 337.078003 29.507999 352.101257 13.275 380.096436 44.252998 405.13974 1.764 420.163635 1.744 448.158783 100.0 562.274658 38.101002 END IONS BEGIN IONS TITLE=CCMSLIB00010150461 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150461 SCANS=20737 49.793827 1.693 49.796627 2.055 55.05397 7.72 69.069511 1.656 70.064758 11.225 96.080299 3.486 98.095963 55.713001 173.516785 2.549 173.519241 3.113 214.065964 11.114 229.052551 3.322 282.128601 2.139 309.083496 2.832 321.08313 2.858 337.077972 20.253 352.101288 13.275 380.096558 44.252998 405.138916 1.764 420.163635 1.744 448.158783 100.0 562.274658 38.101002 END IONS BEGIN IONS TITLE=CCMSLIB00010150462 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150462 SCANS=20738 55.054012 17.445 69.069511 3.741 70.064796 25.365999 96.080322 6.896 98.096024 70.290001 173.516525 5.471 214.065964 25.115999 229.052551 7.506 282.128601 4.833 309.083496 6.401 321.08313 6.458 337.077972 45.766998 352.101288 29.997999 380.096558 100.0 405.138916 3.985 420.163635 3.941 448.1586 82.620003 END IONS BEGIN IONS TITLE=CCMSLIB00010150463 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150463 SCANS=20739 98.095932 27.427999 173.519241 8.17 448.159088 33.668999 562.274658 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150464 PEPMASS=562.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-960 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1 INCHI=InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) INCHIAUX=GWRSATNRNFYMDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150464 SCANS=20740 49.793827 1.693 49.796627 2.055 55.053913 5.223 70.064705 8.447 96.080276 3.486 98.09594 55.713001 173.517029 2.549 380.096527 7.052 448.158813 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150465 PEPMASS=393.165 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=MCE-DRUG NAME=Decernotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 INCHIAUX=ASUGUQWIHMTFJL-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150465 SCANS=20741 41.026104 0.167 41.038666 0.232 42.033901 10.162 43.683643 0.32 43.686073 0.324 52.018215 0.863 53.023445 0.223 53.038609 0.121 55.054214 1.239 56.049503 0.614 56.278515 0.094 57.069759 1.413 62.015087 0.555 63.0229 3.821 64.01815 0.333 65.025993 0.198 65.038544 0.642 66.033813 0.217 67.029076 0.685 67.041595 5.202 68.049416 1.738 69.04467 17.721001 69.046844 0.171 76.018616 0.311 78.033737 0.106 79.041611 0.222 79.054184 0.224 80.0494 0.932 81.033447 0.166 81.05722 0.147 82.065033 7.401 82.067093 0.178 83.049019 0.203 87.022873 0.171 88.01812 0.259 89.025948 0.603 89.038452 0.083 90.033775 5.48 91.041595 0.383 92.036858 0.287 92.049423 0.13 93.044716 0.13 94.03994 0.777 94.065109 0.135 96.044395 0.098 96.080711 0.155 100.018082 0.151 102.033737 0.14 106.009621 1.409 106.065086 0.695 108.044342 0.819 110.059959 0.098 111.055222 0.13 114.033775 1.641 115.029037 0.121 116.036865 1.347 117.044685 4.824 118.05249 0.493 119.060341 2.665 120.044388 0.118 123.091583 0.941 126.015907 0.646 127.028984 0.094 129.044708 0.386 130.052536 0.296 131.060303 0.128 132.044327 0.291 134.047394 0.588 135.055252 2.305 140.036835 0.19 141.044693 1.142 142.039978 0.466 142.052338 0.089 143.044403 0.107 143.047791 9.882 143.060364 0.152 144.046844 0.108 144.04892 0.3 144.055588 45.016998 144.058151 0.247 144.062073 0.344 147.055145 0.142 149.70488 0.203 149.713226 0.131 149.715439 0.492 149.722214 0.323 154.040085 0.17 155.060272 0.157 159.055298 1.383 160.050568 0.296 167.047867 0.306 168.055679 9.203 168.059998 0.097 170.071381 0.585 171.066422 0.135 172.050766 0.103 173.521591 0.269 173.523621 0.315 173.525955 0.329 182.071335 0.137 182.079132 0.535 183.079147 0.307 184.074341 0.136 184.087036 0.297 185.082321 0.186 186.066299 0.127 193.063538 0.176 194.071182 0.237 195.056 0.271 195.066574 36.014 195.074692 0.164 195.077103 0.232 196.074387 0.718 197.082077 0.365 198.102859 0.119 208.087173 0.108 209.082336 0.447 210.090164 2.901 211.085785 0.364 211.098022 10.858 212.074387 0.155 212.077637 0.226 212.081238 0.699 212.083664 0.427 212.09317 100.0 212.102631 0.533 212.105118 0.665 212.108414 0.265 212.11525 0.105 212.140793 0.451 223.097916 0.27 225.100403 0.22 225.103348 0.105 225.113632 30.27 225.126556 0.184 233.08223 0.101 249.113937 0.723 250.108994 0.161 252.124542 1.361 266.140015 45.897999 266.156769 0.275 266.161102 0.096 266.165192 0.514 393.164185 18.841999 END IONS BEGIN IONS TITLE=CCMSLIB00010150466 PEPMASS=393.165 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=MCE-DRUG NAME=Decernotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 INCHIAUX=ASUGUQWIHMTFJL-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150466 SCANS=20742 42.033752 0.694 43.683643 0.547 43.686073 0.554 55.054066 0.514 57.069759 2.414 67.041435 0.608 68.049187 1.166 69.044495 8.462 76.019096 0.532 82.064873 5.117 83.049019 0.347 106.009621 2.408 119.060158 1.466 123.091507 0.579 126.015907 1.104 144.055527 17.013 149.70488 0.347 149.722214 0.552 168.055557 0.469 170.071609 0.606 173.52095 0.46 173.527237 0.562 182.079132 0.914 195.066605 18.056999 196.074387 1.227 197.081818 0.349 210.090363 0.795 211.098145 10.934 212.093185 100.0 212.140793 0.771 225.113815 25.308001 249.11438 1.038 252.124542 2.325 266.140045 48.466999 266.165192 0.878 393.164185 32.195999 END IONS BEGIN IONS TITLE=CCMSLIB00010150467 PEPMASS=393.165 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=MCE-DRUG NAME=Decernotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 INCHIAUX=ASUGUQWIHMTFJL-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150467 SCANS=20743 42.033752 0.789 55.054066 0.585 57.069695 2.748 67.041435 0.692 68.049187 1.328 69.044472 9.632 76.019096 0.606 82.064857 5.824 83.049019 0.395 106.009598 2.741 119.060158 1.669 123.091507 0.659 126.015892 1.257 144.055511 19.365 168.055557 0.534 170.071609 0.69 173.527695 0.591 182.079178 0.73 195.06662 20.552999 196.074478 1.396 197.081818 0.397 210.090363 0.904 211.098221 12.446 212.093307 100.0 212.141205 0.638 225.113922 28.806 249.11438 1.181 252.12468 2.647 266.140533 15.115 END IONS BEGIN IONS TITLE=CCMSLIB00010150468 PEPMASS=393.165 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=MCE-DRUG NAME=Decernotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 INCHIAUX=ASUGUQWIHMTFJL-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150468 SCANS=20744 43.683643 1.7 43.686073 1.722 149.70488 1.078 149.722214 1.714 173.52681 1.746 212.093018 18.094999 266.139923 26.892 393.164185 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150469 PEPMASS=393.165 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=MCE-DRUG NAME=Decernotinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 INCHIAUX=ASUGUQWIHMTFJL-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150469 SCANS=20745 57.069885 1.234 69.044647 1.202 82.064995 0.769 106.009766 0.351 126.01593 0.657 144.05571 2.223 173.52095 0.46 182.079102 0.914 195.066513 2.691 196.074219 0.705 211.097961 4.506 212.093079 100.0 212.140503 0.771 225.113632 14.992 252.124313 1.421 266.139954 48.466999 266.165192 0.878 393.164215 1.18 END IONS BEGIN IONS TITLE=CCMSLIB00010150470 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150470 SCANS=20746 40.01828 0.354 41.026127 0.057 41.038654 1.561 42.033924 2.298 43.029198 0.039 43.041756 1.473 46.994934 0.287 52.018242 0.334 53.002254 0.063 54.010078 0.107 54.033886 5.206 55.017891 0.097 55.041702 1.91 56.042801 0.024 56.045612 0.035 56.049507 41.285999 56.051968 0.209 56.055801 0.095 58.065018 0.082 61.010509 0.252 62.018349 0.095 62.989876 0.047 63.997593 1.045 64.018196 0.122 65.026047 0.049 66.033836 7.534 66.035858 0.066 67.02916 0.025 67.041649 0.364 68.036957 0.055 68.049416 4.297 68.05159 0.043 69.044731 1.58 74.023666 0.049 78.033829 0.041 79.021019 2.929 79.026207 0.058 81.044739 8.171 81.046959 0.126 81.049843 0.066 82.028755 0.238 82.052544 9.974 82.05481 0.161 82.057861 0.149 82.060997 0.093 82.063644 0.08 83.053871 0.088 83.05658 0.028 83.060364 43.491001 83.062683 0.807 83.065651 0.291 83.068977 0.315 83.071617 0.202 83.075211 0.089 84.044388 0.075 92.036919 0.103 93.038292 0.045 93.041328 0.085 93.044739 35.877998 93.047478 0.465 93.050499 0.176 93.055244 0.163 93.058228 0.106 94.039978 0.076 95.056725 0.072 95.060326 17.403999 95.063278 0.212 95.066475 0.073 95.070786 0.051 96.044327 0.028 109.063568 0.05 110.040306 0.025 110.04882 0.024 110.056595 0.042 110.06002 0.056 110.064453 0.085 110.066856 0.512 110.071274 100.0 110.075233 1.103 110.078171 0.605 110.080826 0.085 110.084862 0.63 110.0886 0.455 110.094131 0.224 110.099068 0.082 110.104172 0.069 111.05529 0.771 112.086937 0.063 138.066284 0.081 139.050308 0.051 156.076843 7.635 156.101227 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010150471 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150471 SCANS=20747 41.038532 1.112 42.033775 0.512 43.041653 0.114 46.994934 0.508 54.033756 1.117 55.041546 0.763 56.04937 17.987 56.05254 0.37 56.055786 0.168 58.065018 0.145 61.010509 0.447 62.018349 0.169 62.989876 0.084 63.997593 1.852 66.033669 0.598 67.041473 0.282 68.049294 3.341 69.044525 0.758 74.023666 0.087 79.021019 5.188 79.026207 0.102 81.044571 6.968 81.049843 0.117 82.052391 13.435 82.057861 0.263 82.060997 0.165 82.063644 0.143 83.053871 0.156 83.060181 37.077 83.065956 0.515 83.069069 0.558 83.071617 0.358 83.075211 0.158 84.04425 0.09 93.044579 19.881001 93.05088 0.312 93.055244 0.289 93.058228 0.188 95.060211 8.12 95.066681 0.129 95.070786 0.091 110.071098 100.0 110.078773 1.073 110.08493 1.116 110.088745 0.806 110.094177 0.396 110.099068 0.145 110.104385 0.123 111.055183 0.799 112.086937 0.111 138.066284 0.144 139.050308 0.089 156.076843 13.525 156.101227 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150472 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150472 SCANS=20748 41.038532 2.999 42.033775 1.381 43.041653 0.306 46.994934 1.371 54.033756 3.013 55.041546 2.058 56.04937 48.511002 56.05254 0.999 56.054283 0.937 56.055786 0.452 58.064957 0.39 61.010536 1.205 62.018291 0.455 62.989876 0.226 63.997601 4.995 66.033669 1.614 67.041473 0.761 68.049301 9.011 69.044525 2.043 74.023666 0.235 79.021042 4.285 81.044563 18.794001 81.049843 0.316 82.052383 36.235001 82.057861 0.711 82.060997 0.446 82.063644 0.384 83.053871 0.421 83.060181 100.0 83.066017 1.389 83.069077 1.505 83.071617 0.966 83.075211 0.426 84.04425 0.243 93.044579 53.622002 93.05088 0.84 93.055244 0.779 93.058228 0.507 95.060234 7.155 110.071152 39.457001 110.078796 0.335 111.055229 1.311 END IONS BEGIN IONS TITLE=CCMSLIB00010150473 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150473 SCANS=20749 56.049385 0.597 58.065174 0.114 61.010506 0.239 62.018429 0.123 63.997601 0.617 68.049294 0.863 79.021049 4.177 79.026192 0.089 81.044601 0.684 82.052399 2.882 83.060196 10.843 83.065727 0.144 83.069031 0.167 93.044586 7.746 93.050873 0.123 95.060219 8.12 95.066681 0.129 95.070786 0.091 110.071106 100.0 110.078766 1.073 110.084969 1.116 110.088654 0.806 110.094322 0.396 110.104385 0.123 111.055145 0.799 138.066269 0.095 139.050308 0.089 156.076828 2.6 156.101639 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010150474 PEPMASS=156.077 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=MCE-DRUG NAME=L-histidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150474 SCANS=20750 58.064945 0.169 61.010426 0.152 63.997448 0.15 68.049149 0.171 79.020981 6.526 79.026215 0.129 81.0448 0.164 82.05246 0.697 83.060143 2.832 93.044548 1.662 95.060181 6.241 110.071075 100.0 110.078781 1.183 110.084885 1.045 110.088844 0.902 110.093948 0.321 110.099068 0.182 111.055191 0.388 112.086937 0.14 138.066284 0.181 156.076843 17.011999 156.100998 0.335 END IONS BEGIN IONS TITLE=CCMSLIB00010150475 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150475 SCANS=20751 41.038689 0.452 42.033924 0.711 44.049442 1.181 50.015179 0.228 51.022972 0.287 53.038689 0.468 55.054211 24.434999 55.056984 0.38 56.049461 1.231 58.065071 0.66 63.022942 1.046 64.030754 0.198 65.038574 0.808 67.054169 2.795 68.049408 0.596 69.069756 1.619 70.065079 0.799 74.015068 0.286 75.022957 0.336 76.030746 0.67 77.038597 0.319 78.046379 0.542 79.054276 0.459 80.04953 0.969 81.057625 0.293 81.069817 0.692 82.065033 3.383 83.085426 2.689 84.080711 2.107 87.022919 0.341 88.030716 0.323 89.038559 6.129 90.046387 4.193 91.054214 0.675 93.069901 0.898 94.06517 0.842 95.049126 0.737 95.073044 0.511 95.085434 1.002 96.080879 0.53 98.015068 0.257 98.096352 1.778 102.046387 3.932 103.041649 0.309 103.054237 0.36 105.044632 0.178 107.085724 0.318 108.080688 2.167 110.096382 5.255 111.022957 0.23 111.080757 0.464 112.112068 0.829 113.038582 0.284 114.046402 0.836 115.041664 1.088 115.05423 4.843 116.049469 0.657 116.06208 0.509 117.057297 25.698 117.059647 0.307 117.069954 0.256 122.015083 0.307 122.096489 0.734 123.104156 0.236 124.112053 2.112 126.046379 0.32 126.127701 1.919 127.054207 1.418 128.049454 1.115 128.062302 0.183 129.057266 3.17 130.06514 0.796 131.072968 0.88 132.056946 0.908 133.052277 0.836 133.064819 0.715 136.076126 0.328 136.112091 2.648 137.038818 0.186 138.127716 1.35 139.05426 3.268 140.0495 1.47 140.143173 0.285 141.057327 14.693 141.059753 0.211 142.065186 5.773 143.03656 0.252 143.072998 7.517 144.080826 1.311 145.04892 0.182 145.052246 6.759 145.064819 1.407 146.06012 0.372 149.698929 0.174 149.706818 0.305 149.713486 0.344 149.715973 1.122 149.718597 0.378 149.720322 0.423 149.728638 0.214 150.046417 1.195 151.054306 0.252 152.062073 1.02 153.069977 0.204 154.065155 7.949 155.060364 0.512 155.072983 3.694 156.044357 0.249 156.068283 0.283 156.080887 0.9 157.052292 1.57 158.060181 0.944 159.0681 0.505 160.060181 0.331 160.075745 30.146 160.091583 0.29 161.038635 0.879 162.046432 0.412 162.091537 1.303 163.054306 1.936 164.04953 0.496 164.062134 0.398 165.069977 0.647 166.065277 6.18 167.073105 4.212 168.068253 0.607 168.080902 0.462 168.138412 2.707 169.047943 0.186 169.052368 14.251 169.064911 0.958 169.076141 0.392 170.060226 1.74 170.917618 0.426 171.067993 1.358 172.075836 18.921 173.083694 2.367 173.522858 0.545 173.52536 0.556 174.046585 0.494 174.055313 0.405 174.091629 1.782 176.062225 1.068 177.057449 0.305 178.065308 0.741 179.060593 0.309 179.073242 0.226 180.080994 2.417 181.076263 0.364 181.088699 0.222 182.060364 0.959 182.084045 0.309 183.068085 3.701 183.091812 0.282 184.070831 0.206 184.075867 21.959999 184.095688 0.326 184.099472 0.253 185.08374 0.674 186.055435 0.282 186.091507 20.66 187.054276 0.226 188.049606 0.474 188.106628 0.373 189.057373 0.318 189.070084 0.411 189.078705 0.671 190.065277 1.868 191.073074 2.382 192.068329 0.419 192.080902 0.978 193.076263 0.513 193.088776 0.458 194.060059 0.267 194.09671 0.511 195.068192 0.395 196.075912 0.827 197.083374 0.888 198.078857 0.231 198.091614 4.256 199.087158 0.783 200.10704 0.743 202.086456 1.109 204.0811 0.234 205.076172 0.201 210.091644 1.76 211.087051 0.205 212.107666 0.776 213.102936 1.062 214.086929 0.554 221.10733 0.322 222.091873 0.284 223.099655 0.316 224.107529 1.07 225.10289 0.576 226.123184 1.576 227.118408 4.756 236.106796 0.642 237.102798 0.449 238.122955 1.043 239.118286 0.481 240.137863 0.422 251.118759 1.868 252.125397 0.463 252.127747 0.623 253.134094 3.725 254.154617 0.596 265.134308 0.494 266.154083 1.878 268.170654 0.443 279.149384 0.215 280.169861 1.847 281.166077 2.963 299.212708 0.722 309.196777 13.048 327.116364 0.568 327.207031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150476 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150476 SCANS=20752 41.038689 0.452 42.033924 0.711 44.049442 1.181 53.038689 0.468 55.054203 24.434999 55.056984 0.38 56.049461 1.231 58.065071 0.66 67.054153 2.795 68.0494 0.596 69.069756 1.619 70.065079 0.799 79.054276 0.459 80.049545 0.969 81.057625 0.293 81.069817 0.692 82.065018 3.383 83.085426 2.689 84.080711 2.107 91.054214 0.366 93.069901 0.898 94.065193 0.842 95.073044 0.511 95.085419 1.002 96.080879 0.53 98.096352 1.778 107.085724 0.318 108.080673 2.167 110.096382 5.255 111.080757 0.464 112.112068 0.829 117.057312 0.552 122.09655 0.734 124.112053 2.112 126.127701 1.919 136.076126 0.328 136.112091 2.648 138.127716 1.35 140.143173 0.285 143.073135 0.61 145.052307 0.795 154.065247 0.888 155.07312 1.407 158.060226 0.944 159.068314 0.48 160.060181 0.331 160.07576 10.795 160.091583 0.29 162.091537 1.303 166.065475 0.314 167.073166 1.434 168.138412 2.707 169.052505 0.777 170.060486 0.598 170.917618 0.426 171.067902 0.638 172.075897 11.032 173.08371 2.367 173.521698 0.464 173.525757 0.556 174.055313 0.405 174.091675 1.782 180.081696 0.337 182.060913 0.516 183.068237 1.474 184.075897 7.441 184.095688 0.326 185.083923 0.616 186.055618 0.282 186.091583 8.085 188.106628 0.373 189.078705 0.671 195.068192 0.395 196.075974 0.827 197.083191 0.888 198.091705 4.256 199.087158 0.783 200.107025 0.743 202.086456 1.109 210.091675 1.76 212.107666 0.776 213.103058 1.062 214.086929 0.554 221.10733 0.322 222.091873 0.284 223.099655 0.316 224.107529 1.07 225.103195 0.576 226.123184 1.576 227.118439 4.756 236.10672 0.642 237.102798 0.449 238.123016 1.043 239.118286 0.481 240.137863 0.422 251.118988 1.868 252.125397 0.463 252.128082 0.623 253.134094 3.725 254.154617 0.596 265.134674 0.494 266.154083 1.878 268.170654 0.443 280.169861 1.847 281.166077 2.963 299.212708 0.722 309.197174 13.048 327.116364 0.568 327.207031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150477 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150477 SCANS=20753 41.038689 1.851 42.033924 2.908 44.0495 4.832 53.038689 1.916 55.054245 100.0 55.056984 1.555 56.049507 5.037 58.065193 2.703 67.054199 11.44 68.0494 2.439 69.069824 6.624 70.065079 3.272 79.054276 1.88 80.049545 3.968 81.057625 1.198 81.069862 2.833 82.065086 13.843 83.08548 9.772 84.080765 8.621 91.054214 1.5 93.069901 3.673 94.065201 3.448 95.073044 2.091 95.085487 4.1 96.080879 2.167 98.096504 4.91 107.085724 1.301 108.080742 8.867 110.096451 21.504999 111.080757 1.897 112.112206 3.181 117.057312 2.258 122.096741 3.003 124.112114 4.701 126.127747 6.337 136.076126 1.344 136.112106 7.096 138.127838 3.056 140.143173 1.167 143.073135 2.498 145.052307 3.254 154.065247 3.635 155.072998 5.758 158.060226 3.864 159.068314 1.965 160.060181 1.355 160.075806 43.776001 160.091583 1.186 162.091614 3.698 166.065475 1.286 167.073166 5.867 168.138184 4.429 169.052505 3.178 170.060486 2.448 171.067902 2.612 172.075882 45.150002 173.083801 9.687 173.526398 2.038 174.055313 1.658 174.091812 7.293 180.081696 1.379 182.060913 2.113 183.068237 6.032 184.075882 20.938999 184.095688 1.333 185.083817 2.523 186.055618 1.153 186.091568 33.09 189.078629 2.747 195.068192 1.615 196.075989 3.383 197.082886 3.634 198.091629 15.651 199.08728 2.946 200.107224 2.592 202.086258 4.538 210.091782 7.205 212.10759 3.176 213.1035 2.008 214.086929 2.265 221.10733 1.319 222.091873 1.161 223.099655 1.292 224.107452 4.379 225.102921 2.359 226.123108 3.084 227.118423 8.443 236.106415 2.629 237.102798 1.838 238.122345 2.618 239.118576 1.531 251.11853 7.646 252.125397 1.894 253.133957 4.828 254.154953 1.349 265.134674 2.023 266.153015 2.975 280.169983 1.872 281.16629 1.809 309.196716 6.956 327.208038 2.976 END IONS BEGIN IONS TITLE=CCMSLIB00010150478 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150478 SCANS=20754 160.075546 0.53 173.521698 0.464 184.075455 0.562 309.19635 2.256 327.116364 0.568 327.206909 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150479 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150479 SCANS=20755 44.049355 4.923 55.054108 66.728996 56.049381 4.654 58.064938 3.812 67.05407 8.054 69.069687 8.96 81.069756 2.866 82.064896 11.312 83.085373 16.756001 84.08065 10.876 94.065178 2.639 95.08535 5.94 98.096245 11.077 108.080544 7.27 110.096291 23.416 112.111938 5.163 122.096268 3.091 124.112022 13.158 126.127663 11.961 136.112091 16.502001 138.12764 8.414 155.073593 2.371 160.075729 67.267998 162.091492 8.121 168.138504 16.871 170.917618 2.653 172.075897 36.835999 173.083527 7.069 173.525192 3.468 174.091507 10.276 184.075943 46.365002 185.084106 2.437 186.091614 49.813 188.106628 2.326 189.078796 3.155 196.075958 4.273 197.083694 3.336 198.091782 26.518999 199.087051 4.88 200.106842 4.632 202.086685 5.542 210.091568 10.93 212.107758 4.795 213.102844 6.62 224.107651 4.517 225.1035 3.127 226.123215 9.821 227.118454 29.638 236.107224 2.333 238.123428 6.501 239.118073 2.994 240.137863 2.63 251.120026 5.066 252.128082 3.88 253.134125 23.212 254.154434 3.715 266.15448 11.703 268.170654 2.761 280.16983 11.51 281.166077 18.461 299.212708 4.5 309.197388 81.306 327.207672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150480 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150480 SCANS=20756 41.038689 1.851 42.033924 2.908 44.049557 4.832 53.038689 1.916 55.054302 100.0 55.056984 1.555 56.049534 5.037 58.065193 2.703 67.05426 11.44 68.0494 2.439 69.069885 6.624 70.065079 3.272 79.054276 1.88 80.049545 3.968 81.057625 1.198 81.069862 2.833 82.065147 13.843 83.08551 9.772 84.080811 8.621 91.054214 1.5 93.069901 3.673 94.065201 3.448 95.073044 2.091 95.085487 4.1 96.080879 2.167 98.096504 4.91 107.085724 1.301 108.080765 8.867 110.096504 21.504999 111.080757 1.897 112.112206 3.181 117.057312 2.258 122.096741 3.003 124.112175 4.701 126.127777 6.337 136.076126 1.344 136.112213 7.096 138.127838 3.056 140.143173 1.167 143.073135 2.498 145.052307 3.254 154.065247 3.635 155.07309 5.758 158.060287 3.864 159.068314 1.965 160.060181 1.355 160.075836 43.776001 160.091583 1.186 162.091553 3.698 166.065475 1.286 167.073318 5.867 168.138214 4.429 169.052505 3.178 170.060486 2.448 171.067902 2.612 172.075897 45.150002 173.083847 9.687 174.055313 1.658 174.091797 7.293 180.081696 1.379 182.060913 2.113 183.068451 6.032 184.075974 20.938999 184.095688 1.333 185.083817 2.523 186.055618 1.153 186.091583 33.09 189.078629 2.747 195.068192 1.615 196.075989 3.383 197.082886 3.634 198.091721 15.651 199.08728 2.946 200.107224 2.592 202.086121 4.538 210.091843 7.205 212.10759 3.176 213.1035 2.008 214.086929 2.265 221.10733 1.319 222.091873 1.161 223.099655 1.292 224.107452 4.379 225.102921 2.359 226.123108 3.084 227.118561 8.443 236.106415 2.629 237.102798 1.838 238.122345 2.618 239.118576 1.531 251.1185 7.646 252.125397 1.894 253.134125 4.828 254.154953 1.349 265.134674 2.023 266.153015 2.975 280.169983 1.872 281.16629 1.809 309.196625 6.956 327.208038 2.976 END IONS BEGIN IONS TITLE=CCMSLIB00010150481 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150481 SCANS=20757 160.075546 0.53 173.521866 0.4 184.075455 0.562 309.196289 2.256 327.116364 0.568 327.206909 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150482 PEPMASS=327.207 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=MCE-DRUG NAME=HYDROQUININE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 INCHIAUX=LJOQGZACKSYWCH-WZBLMQSHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150482 SCANS=20758 44.049355 4.923 55.0541 66.728996 56.049381 4.654 58.064938 3.812 67.054077 8.054 69.069687 8.96 81.069756 2.866 82.06488 11.312 83.085358 16.756001 84.080643 10.876 94.065178 2.639 95.08535 5.94 98.096245 11.077 108.080544 7.27 110.096313 23.416 112.111938 5.163 122.096268 3.091 124.112068 13.158 126.127663 11.961 136.112137 16.502001 138.12764 8.414 155.073593 2.371 160.075714 67.267998 162.091614 8.121 168.138474 16.871 170.917618 2.653 172.075897 36.835999 173.083466 7.069 173.525192 3.468 174.091537 10.276 184.075928 46.365002 185.084106 2.437 186.091599 49.813 188.106628 2.326 189.078796 3.155 196.075958 4.273 197.083694 3.336 198.091736 26.518999 199.087051 4.88 200.106842 4.632 202.086685 5.542 210.09169 10.93 212.107758 4.795 213.102554 6.62 224.107651 4.517 225.1035 3.127 226.12323 9.821 227.118469 29.638 236.107224 2.333 238.123428 6.501 239.118073 2.994 240.137863 2.63 251.120026 5.066 252.128082 3.88 253.134094 23.212 254.154434 3.715 266.154327 11.703 268.170654 2.761 280.169891 11.51 281.166046 18.461 299.212708 4.5 309.197327 81.306 327.207642 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150483 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150483 SCANS=20759 41.038658 7.105 42.033897 0.797 43.017899 2.073 43.033466 0.153 43.041725 0.246 43.054295 8.299 46.02879 0.973 50.01516 1.049 51.022972 26.719999 52.030815 0.07 53.013466 0.135 53.03862 1.532 54.01004 0.091 55.054283 0.074 56.049538 0.148 57.069885 25.983999 57.072037 0.129 62.015121 0.62 63.022938 5.097 64.030815 0.087 65.036484 0.084 65.038574 42.870998 65.040909 0.204 66.046402 0.082 70.028725 1.215 74.01506 0.071 75.022934 0.371 76.030739 0.382 77.035873 0.079 77.038551 22.145 77.040619 0.391 78.046402 0.158 79.054214 0.225 80.049446 0.4 81.033493 0.091 83.060364 0.083 84.031761 0.094 84.044357 0.405 85.101112 13.147 85.1035 0.154 88.039238 4.838 89.038559 0.177 90.046455 0.097 91.050301 0.135 91.054214 100.0 91.056862 1.587 91.060303 0.263 91.064278 0.083 92.049507 0.098 93.057281 0.485 93.069878 2.98 94.065109 0.21 95.049126 21.076 95.052071 0.346 97.039673 0.105 102.046394 2.014 103.050087 0.126 103.054207 55.903 103.057442 0.704 103.059471 0.192 104.049446 0.176 105.033478 0.433 105.044724 3.843 105.057259 0.115 111.055313 0.274 112.063126 0.232 112.112038 4.238 118.065117 0.675 119.072975 0.674 120.07357 0.083 120.080772 61.924 120.082932 0.69 120.085869 0.495 120.088882 0.14 121.064789 1.653 125.119881 0.098 126.04644 0.125 128.062073 0.136 128.143326 0.423 130.065155 0.61 130.122543 0.366 131.049179 0.361 132.080795 0.271 135.08049 0.071 139.122955 0.101 140.106995 0.315 142.12265 0.176 147.091599 0.18 149.713776 0.229 149.715988 0.359 154.12265 3.68 163.075516 0.226 167.118073 0.562 168.125854 0.167 172.122162 0.164 172.124557 0.566 172.133301 71.905998 172.142014 0.441 172.144531 0.154 172.147003 0.121 173.517242 0.138 173.519669 0.155 173.523361 0.217 173.526367 0.19 173.532272 0.135 175.086777 0.417 178.086365 0.209 180.102097 2.067 190.086212 0.181 200.070786 0.177 203.167084 0.2 204.174866 0.468 214.159225 0.101 231.185852 2.954 259.180634 23.495001 259.196777 0.136 291.207123 0.112 301.19101 0.081 319.201965 5.379 379.22467 1.507 END IONS BEGIN IONS TITLE=CCMSLIB00010150484 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150484 SCANS=20760 41.03849 1.786 43.017738 0.928 43.054146 3.261 46.02869 1.162 57.069683 17.544001 85.100937 30.518 88.039062 10.956 91.053978 9.982 112.111816 5.005 120.080658 18.341 121.064713 1.284 128.143311 2.983 130.122391 1.21 154.12262 2.798 172.133408 100.0 173.517242 0.973 173.519669 1.094 173.522934 1.431 173.526474 1.144 173.532272 0.954 180.102173 14.575 231.185944 1.557 259.181519 6.313 319.203094 8.594 379.22467 10.631 END IONS BEGIN IONS TITLE=CCMSLIB00010150485 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150485 SCANS=20761 41.03849 5.852 43.017738 3.041 43.054146 10.684 46.02869 3.809 57.069683 57.487 85.100945 100.0 88.039062 35.901001 91.053978 32.708 112.111816 16.402 120.080635 60.099998 121.064713 4.207 130.122391 3.964 154.122574 9.17 172.133423 97.540001 173.519669 3.586 173.522934 4.691 231.185944 5.103 259.181641 8.552 END IONS BEGIN IONS TITLE=CCMSLIB00010150486 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150486 SCANS=20762 85.100838 1.784 120.080734 5.19 128.143295 2.983 154.122696 1.673 172.133408 100.0 173.517242 0.973 173.526474 1.144 173.532959 0.894 180.102173 14.575 259.181458 6.313 319.203064 8.594 379.224243 2.214 END IONS BEGIN IONS TITLE=CCMSLIB00010150487 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150487 SCANS=20763 128.143326 8.101 172.133423 100.0 173.531631 2.677 180.102173 22.513 319.203125 19.045 379.224762 29.833 END IONS BEGIN IONS TITLE=CCMSLIB00010150488 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150488 SCANS=20764 43.054192 16.780001 57.069702 60.771 85.100975 100.0 88.039078 31.466 91.054001 36.398998 112.111633 12.565 120.080643 63.356998 172.133453 88.336998 173.522934 20.187 END IONS BEGIN IONS TITLE=CCMSLIB00010150489 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150489 SCANS=20765 120.080887 5.468 172.133453 100.0 173.526474 4.438 180.102295 9.989 259.182098 7.571 319.203064 14.283 END IONS BEGIN IONS TITLE=CCMSLIB00010150490 PEPMASS=379.223 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=MCE-DRUG NAME=Neotame [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=HLIAVLHNDJUHFG-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150490 SCANS=20766 172.133438 100.0 173.531631 6.798 180.102173 22.673 319.202972 34.987 379.224823 51.629002 END IONS BEGIN IONS TITLE=CCMSLIB00010150491 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=MCE-DRUG NAME=ranitidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150491 SCANS=20767 41.026054 0.139 42.033901 23.959 43.017906 1.512 43.041721 0.176 44.049545 2.458 44.979408 4.014 51.022968 1.677 52.01823 0.128 52.030796 0.13 53.038612 17.070999 54.033867 0.731 55.041664 2.463 55.054256 0.69 56.049496 6.206 57.044746 0.245 57.057327 1.952 57.987221 0.179 58.028763 0.276 58.064953 0.298 58.995014 33.5 60.002838 2.424 60.998089 0.909 61.010651 6.017 62.005894 0.91 65.038536 7.015 67.02903 0.17 67.041649 0.236 68.049438 0.896 68.97934 0.312 69.044701 0.137 69.057289 0.847 70.065125 0.233 71.060318 2.373 71.072945 0.368 77.038551 1.102 78.046425 0.183 79.017822 0.218 79.054176 1.917 80.049454 0.559 81.033447 31.576 81.035988 0.458 81.05732 0.17 82.052536 0.194 83.049126 0.971 83.060326 2.428 84.068108 1.08 88.021385 1.574 89.038551 1.258 90.046379 0.185 91.041641 0.372 91.054207 0.557 92.049347 7.455 92.056145 0.287 93.057297 0.621 94.028702 0.18 94.065163 0.292 95.049103 2.632 96.068199 0.175 97.010612 0.928 97.075974 8.835 98.083763 8.651 98.085846 0.14 101.01683 0.7 102.024643 0.76 102.031914 0.222 102.03405 0.393 102.037155 100.0 102.040352 0.955 102.043556 0.194 103.054199 0.356 104.049438 2.47 105.044716 0.522 105.057343 0.229 106.065086 8.365 107.048973 1.671 108.044243 4.565 110.059868 1.212 110.096367 0.926 114.078888 0.423 115.032379 0.288 116.049469 2.167 117.047813 0.449 117.057289 0.418 118.032188 0.562 118.052711 0.334 118.065102 0.361 119.060295 2.973 119.072853 0.128 120.044266 0.662 121.047882 0.494 121.075912 0.988 124.075684 21.523001 124.078445 0.134 124.0811 0.167 125.005508 9.502 125.016708 0.135 129.048065 1.061 130.050232 0.179 130.055923 27.183001 130.058411 0.615 130.061661 0.196 130.065186 0.837 131.06041 5.973 132.044098 0.486 132.068207 0.721 133.052185 0.47 133.0634 0.234 133.076019 3.801 134.060089 0.285 135.079102 0.366 135.091599 1.215 138.091354 1.291 140.016541 0.714 142.052658 0.182 143.060379 0.915 144.076767 5.68 145.040207 1.15 145.043091 0.162 146.042999 1.076 148.075638 1.726 149.070694 0.44 149.714905 0.396 149.717957 0.284 153.036942 1.065 156.011444 6.805 158.027145 0.678 158.071335 12.706 159.055771 0.13 159.075043 0.131 159.079147 7.35 160.087006 23.216 160.094925 0.13 160.10257 0.284 163.086685 0.735 164.094543 0.588 165.102341 1.486 167.064117 0.784 170.063629 1.977 173.518768 0.243 173.521484 0.137 173.5242 0.524 173.527298 0.266 173.529938 0.257 176.049057 29.872999 177.102509 1.028 178.032166 0.397 178.110947 0.306 181.079712 1.204 191.118103 2.343 192.049469 0.289 193.056122 0.717 215.121719 0.481 222.0336 2.799 224.098373 6.216 270.091553 3.426 315.091888 14.475 315.118866 0.419 315.122894 0.93 315.15155 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010150492 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=MCE-DRUG NAME=ranitidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150492 SCANS=20768 42.033779 1.692 55.041504 2.201 56.049324 2.985 58.064953 0.997 60.998035 1.037 61.01046 2.512 65.038368 4.795 68.049324 1.046 71.060074 1.413 79.054115 0.917 81.033241 18.589001 83.06015 2.896 84.068008 3.072 88.021339 5.268 92.049232 24.957001 92.056145 0.96 94.065178 0.978 95.048965 2.402 97.075821 16.158001 98.083694 28.959 102.03701 56.271 103.054131 1.095 104.049232 1.319 106.064919 5.358 107.048973 5.595 108.044243 15.282 110.059868 4.057 110.096367 3.099 114.078888 1.416 115.03231 0.965 116.049416 1.055 117.047813 1.501 118.032318 1.686 118.052711 1.117 118.065102 1.208 119.059959 3.119 120.044266 2.215 121.047882 1.655 121.075912 3.308 124.075584 24.801001 125.00544 31.806999 129.047974 1.718 130.055893 36.903999 130.065292 1.267 131.06044 8.437 132.044098 1.626 132.068222 2.134 133.052185 1.573 133.075912 4.298 135.079102 1.225 135.091599 4.068 138.091354 4.323 140.016541 2.389 143.060257 1.119 144.076767 19.013 145.040207 3.851 146.042999 3.603 148.075638 5.778 149.070694 1.474 153.036942 3.564 156.011444 22.780001 158.027145 2.271 158.071335 42.535 159.079147 23.242001 160.087051 28.934 160.10257 0.95 163.086685 2.461 164.094543 1.967 165.102341 4.974 167.064117 2.624 170.063629 6.619 173.518768 0.813 173.52388 1.755 173.527298 0.89 173.529938 0.861 176.049072 100.0 177.102493 3.44 178.032166 1.33 178.110947 1.024 181.079712 4.031 191.118103 7.844 192.049469 0.968 193.056122 2.4 215.121719 1.61 222.0336 9.368 224.098373 20.808001 270.091553 11.467 315.091888 48.456001 315.118866 1.403 315.122894 3.114 315.15155 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010150493 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=MCE-DRUG NAME=ranitidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150493 SCANS=20769 42.033779 3.008 55.041504 3.912 56.049324 5.305 58.064953 1.772 60.998035 1.842 61.01046 4.464 65.038368 8.521 68.049324 1.859 71.060074 2.51 79.054115 1.63 81.033241 33.034 83.06015 5.146 84.068008 5.46 88.021278 3.844 92.049217 44.351002 92.056145 1.705 94.065178 1.737 95.048897 4.268 97.075798 28.714001 98.083633 24.827 102.03698 100.0 103.054131 1.945 104.049232 2.344 106.064919 9.522 107.048973 9.943 108.044182 27.157 110.059807 7.21 110.096298 5.508 116.049416 1.874 117.047607 2.668 118.052711 1.985 118.065102 2.146 119.059959 5.542 120.04425 3.936 121.047874 2.941 121.075912 5.879 124.075523 4.047 125.005417 56.525002 129.047974 3.053 130.055847 27.629 130.065292 2.251 131.06041 14.993 132.044098 2.889 132.068222 3.792 133.052185 2.796 133.075912 7.637 135.079102 2.176 135.091599 7.229 140.016525 3.774 143.060257 1.989 145.03981 6.844 146.042984 6.403 148.075638 10.268 149.070694 2.619 156.011627 1.962 158.07132 75.588997 159.079102 13.253 160.087021 15.907 163.086685 4.373 165.102219 3.534 167.064255 2.031 173.52388 3.12 173.527298 1.581 176.049408 2.234 177.102493 6.113 178.032166 2.364 181.079605 2.06 191.118683 1.988 192.049469 1.72 END IONS BEGIN IONS TITLE=CCMSLIB00010150494 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=MCE-DRUG NAME=ranitidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150494 SCANS=20770 88.021408 4.309 92.049339 5.679 95.049049 2.805 97.075981 2.73 98.08374 37.276001 102.037109 19.474001 108.044373 7.639 110.060188 1.048 110.096481 2.568 114.078888 1.822 115.03231 1.242 117.047997 1.824 118.032318 2.171 120.044296 1.649 121.047897 1.071 124.075676 14.515 125.005478 34.247002 130.055908 47.502998 131.060745 1.042 138.091324 5.505 140.016541 3.075 144.076828 9.845 145.040726 3.743 146.04303 1.536 153.037033 4.247 156.011459 29.323 158.027176 2.923 158.07135 28.402 159.079163 29.917 160.087067 37.243 160.10257 1.223 164.094849 2.532 165.102356 6.403 167.064056 3.377 170.06366 7.334 173.529938 1.108 176.049057 100.0 177.102478 2.205 178.110947 1.318 181.079651 5.189 191.118103 10.096 193.056076 3.09 222.033539 12.059 224.098297 12.87 270.090363 1.13 315.091278 13.294 315.118866 1.805 315.122894 4.008 END IONS BEGIN IONS TITLE=CCMSLIB00010150495 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=MCE-DRUG NAME=ranitidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150495 SCANS=20771 88.021324 5.268 98.083664 15.236 102.037117 2.428 108.044312 0.944 117.047844 1.21 124.075554 24.801001 125.005409 8.182 130.055878 8.836 138.09137 4.323 144.076736 19.013 153.036865 3.564 156.011398 11.269 158.0271 1.403 158.071426 4.714 159.079147 7.575 160.087036 12.12 164.094101 1.342 165.102432 2.152 170.063599 6.619 173.518768 0.813 176.049072 100.0 181.079971 1.211 191.117935 3.73 193.056229 0.98 215.121719 1.61 222.033691 5.718 224.098404 20.808001 270.091644 11.467 315.092041 48.456001 315.15155 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010150496 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=MCE-DRUG NAME=ranitidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150496 SCANS=20772 42.033779 3.008 55.041466 3.912 56.049309 5.305 58.064953 1.772 60.998035 1.842 61.010448 4.464 65.038345 8.521 68.049187 1.859 71.060074 2.51 79.054115 1.63 81.033234 33.034 83.060143 5.146 84.067986 5.46 88.021202 3.844 92.049202 44.351002 92.056145 1.705 94.065178 1.737 95.048828 4.268 97.075783 28.714001 98.083618 24.827 102.036964 100.0 103.054131 1.945 104.049232 2.344 106.064896 9.522 107.048996 9.943 108.044174 27.157 110.059807 7.21 110.096245 5.508 116.049416 1.874 117.047607 2.668 118.052711 1.985 118.065102 2.146 119.059959 5.542 120.04425 3.936 121.047905 2.941 121.075897 5.879 124.075333 4.047 125.005409 56.525002 129.047974 3.053 130.055832 27.629 130.065292 2.251 131.060349 14.993 132.04422 2.889 132.068222 3.792 133.052185 2.796 133.075912 7.637 135.079102 2.176 135.091599 7.229 140.016525 3.774 143.060257 1.989 145.039764 6.844 146.043015 6.403 148.075653 10.268 149.070663 2.619 156.011627 1.962 158.07132 75.588997 159.079086 13.253 160.087021 15.907 163.086624 4.373 165.102203 3.534 167.064255 2.031 173.52388 3.12 176.049408 2.234 177.102646 6.113 178.032166 2.364 181.079605 2.06 191.118683 1.988 192.049469 1.72 END IONS BEGIN IONS TITLE=CCMSLIB00010150497 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=MCE-DRUG NAME=ranitidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150497 SCANS=20773 88.021484 4.309 92.049339 5.679 95.049049 2.805 97.075981 2.73 98.083786 37.276001 102.037148 19.474001 108.044357 7.639 110.060188 1.048 110.096481 2.568 114.078888 1.822 115.03231 1.242 117.047997 1.824 118.032318 2.171 120.044296 1.649 121.047897 1.071 124.075714 14.515 125.005516 34.247002 130.055939 47.502998 131.060745 1.042 138.091324 5.505 140.016541 3.075 144.076889 9.845 145.040741 3.743 146.04303 1.536 153.037018 4.247 156.011475 29.323 158.027176 2.923 158.071365 28.402 159.079147 29.917 160.087067 37.243 160.10257 1.223 164.094849 2.532 165.102219 6.403 167.064041 3.377 170.063614 7.334 173.529938 1.108 176.049057 100.0 177.102478 2.205 178.110947 1.318 181.079468 5.189 191.118057 10.096 193.055817 3.09 222.033554 12.059 224.098251 12.87 270.090363 1.13 315.091278 13.294 315.122894 4.008 END IONS BEGIN IONS TITLE=CCMSLIB00010150498 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=MCE-DRUG NAME=ranitidine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150498 SCANS=20774 88.021332 5.268 98.083679 15.236 102.037071 2.428 108.044312 0.944 117.047844 1.21 124.075569 24.801001 125.005447 8.182 130.055893 8.836 138.091354 4.323 144.076752 19.013 153.036835 3.564 156.011429 11.269 158.0271 1.403 158.071426 4.714 159.079132 7.575 160.087067 12.12 164.094101 1.342 165.102356 2.152 170.06366 6.619 176.049072 100.0 181.079971 1.211 191.118057 3.73 193.056229 0.98 215.121719 1.61 222.033676 5.718 224.098373 20.808001 270.091583 11.467 315.09201 48.456001 315.151459 6.21 END IONS BEGIN IONS TITLE=CCMSLIB00010150499 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=MCE-DRUG NAME=Moroxydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N=C(N)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=3 SPECTRUMID=CCMSLIB00010150499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150499 SCANS=20775 41.038635 0.26 42.033855 13.944 43.029041 23.667 43.031189 0.78 43.054188 0.254 44.049477 2.87 45.033478 0.985 55.054146 0.252 58.065044 0.748 60.055473 90.601997 60.05896 2.185 60.062553 0.838 60.064686 0.407 61.010475 0.326 63.997604 0.25 67.029076 0.193 67.054039 0.565 68.0242 10.255 68.049438 0.351 69.044594 42.115002 69.046883 0.248 69.048889 0.9 69.051201 0.802 69.053261 0.428 70.039871 0.945 70.064995 7.37 72.044228 0.377 79.020988 0.613 85.050697 25.913 85.05632 0.418 85.060028 0.43 86.059944 2.126 88.075569 16.693001 88.078049 0.12 94.039917 0.143 109.101021 0.532 113.070877 31.688999 113.075493 0.232 113.078773 0.515 130.097473 22.318001 130.099838 0.337 138.066208 0.178 149.715775 0.338 155.092743 15.308 172.119431 100.0 172.146774 0.503 172.154099 0.652 172.164948 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010150500 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=MCE-DRUG NAME=Moroxydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N=C(N)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=3 SPECTRUMID=CCMSLIB00010150500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150500 SCANS=20776 41.038635 0.26 42.033772 9.151 43.029015 23.667 43.031189 0.78 43.054188 0.254 44.049412 2.87 45.033421 0.985 55.054146 0.252 58.064987 0.748 60.055473 90.601997 60.05896 2.185 60.062553 0.838 60.064686 0.407 61.010475 0.326 63.997604 0.25 67.054039 0.565 68.024132 10.255 68.049431 0.351 69.04451 42.115002 69.048889 0.9 69.051201 0.802 69.053261 0.428 70.039734 0.586 70.064941 7.37 72.044167 0.377 79.020988 0.613 85.050697 25.913 85.05632 0.418 85.060028 0.43 86.05986 2.126 88.0755 16.693001 109.101021 0.532 113.070824 31.688999 113.078773 0.515 130.097443 13.464 155.092773 7.726 172.119431 100.0 172.146774 0.503 172.154099 0.652 172.164948 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010150501 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=MCE-DRUG NAME=Moroxydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N=C(N)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=3 SPECTRUMID=CCMSLIB00010150501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150501 SCANS=20777 41.038635 0.617 42.033768 21.729 43.029018 56.195999 43.031189 1.852 43.032291 1.22 43.054188 0.604 44.049412 6.815 45.033421 2.339 55.054146 0.598 58.064987 1.776 60.055473 70.621002 60.058956 1.981 60.060833 1.322 63.997604 0.594 67.054085 0.774 68.024124 24.35 68.049431 0.833 69.04451 100.0 69.048889 2.136 69.051201 1.904 69.053261 1.017 70.039772 1.392 70.064934 17.499001 72.044167 0.894 79.020905 0.665 85.05069 32.659 86.059868 5.047 88.075493 39.638 113.070808 40.498001 113.078804 0.706 130.097443 4.765 155.092758 1.813 END IONS BEGIN IONS TITLE=CCMSLIB00010150502 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=MCE-DRUG NAME=Moroxydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N=C(N)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=3 SPECTRUMID=CCMSLIB00010150502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150502 SCANS=20778 42.033878 0.312 43.029026 4.549 60.055492 100.0 60.058979 2.412 60.060863 1.796 60.062576 0.925 60.064598 0.449 61.010475 0.36 67.054016 0.623 68.02417 0.972 69.044533 4.68 70.039642 0.279 70.064987 0.713 79.021057 0.677 85.050713 28.601 85.05632 0.462 85.060028 0.474 86.059853 1.06 88.075523 16.469999 109.101021 0.454 113.070854 34.976002 113.078758 0.568 130.097473 14.861 155.092834 8.528 172.119553 33.013 END IONS BEGIN IONS TITLE=CCMSLIB00010150503 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=MCE-DRUG NAME=Moroxydine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N=C(N=C(N)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=3 SPECTRUMID=CCMSLIB00010150503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150503 SCANS=20779 43.028938 1.152 60.05545 69.758003 60.058941 1.835 60.060867 1.279 60.062527 0.648 60.064777 0.39 69.044548 0.495 79.020958 0.599 85.050674 16.285999 85.056328 0.306 88.075478 9.71 109.101013 0.532 113.070786 12.665 130.097397 8.911 155.092712 5.868 172.119385 100.0 172.146774 0.503 172.154099 0.652 172.164948 0.333 END IONS BEGIN IONS TITLE=CCMSLIB00010150504 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150504 SCANS=20780 41.038624 0.588 42.033848 0.475 50.015171 0.189 51.022961 1.565 52.030796 0.762 53.038548 15.821 53.04137 0.388 54.033867 0.221 55.054176 11.735 63.022907 0.654 65.038559 5.032 66.046402 0.228 67.041519 0.305 67.054176 1.802 69.069756 0.562 75.022942 0.28 76.030792 0.177 77.038536 1.204 78.033798 0.423 78.046387 2.343 79.041618 0.634 79.054138 5.168 80.0494 5.391 81.069809 8.562 82.065041 2.515 83.085472 1.605 89.038528 3.414 90.046364 2.478 91.054199 14.814 92.049438 0.213 93.057274 0.949 93.069839 0.824 94.065109 17.421 94.072159 0.252 95.04908 1.612 95.072868 0.422 96.044365 1.127 98.06015 0.253 102.033844 0.188 102.046364 0.196 103.041595 0.212 103.054176 0.395 104.049438 4.291 105.044754 0.225 105.057281 2.142 105.069901 2.096 106.065132 0.904 107.072937 1.007 108.044434 1.66 108.080727 0.669 110.060081 1.056 115.054214 1.218 116.049461 1.009 117.057266 8.695 117.069855 0.947 118.065086 5.742 119.072968 0.51 119.085609 0.745 120.044556 0.258 120.080833 1.858 121.088623 0.989 122.060036 2.163 123.067833 13.52 123.070137 0.141 124.075745 0.483 126.046356 0.145 126.055038 0.739 128.062027 0.573 130.065109 0.781 131.072784 0.178 132.044418 0.138 132.080719 0.762 133.088654 0.19 134.059906 0.257 134.096451 0.911 136.075729 35.165001 136.078094 0.411 136.081741 0.249 137.083664 1.613 143.072906 0.285 144.080917 0.613 145.06485 0.218 145.100952 0.282 146.060059 0.448 146.09639 0.305 147.067871 3.667 147.104874 0.272 148.07579 1.922 149.084061 0.398 149.713699 0.171 149.716125 0.522 150.091675 1.062 160.07579 0.456 161.083542 0.425 162.091461 12.2 162.127792 7.854 163.099213 0.335 173.525513 0.242 176.107407 0.539 190.122894 1.204 208.086945 0.646 208.096542 0.471 208.133408 100.0 208.179337 0.779 END IONS BEGIN IONS TITLE=CCMSLIB00010150505 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150505 SCANS=20781 41.038555 0.534 42.033764 0.377 53.038536 15.821 53.04137 0.388 55.054176 11.735 65.038376 0.461 67.041489 0.305 67.054123 1.773 69.069756 0.562 79.054123 5.168 80.049385 5.391 81.069809 8.562 82.065041 2.515 83.085472 1.605 91.054161 2.317 93.057236 0.42 93.069839 0.824 94.065086 7.928 94.072159 0.252 95.048996 1.612 96.044357 1.127 98.06015 0.253 103.054085 0.395 105.069901 2.096 106.065147 0.904 107.072945 1.007 108.044434 1.66 108.080711 0.669 110.060074 1.056 117.057228 0.459 117.069885 0.484 118.065041 1.099 119.085609 0.745 120.044655 0.258 120.080856 1.858 121.088753 0.391 122.060089 2.163 123.067879 5.005 124.075806 0.483 126.055038 0.739 132.080521 0.52 134.059906 0.257 134.096466 0.911 136.075806 15.139 137.083664 1.613 144.08136 0.304 145.100952 0.282 147.067963 1.601 147.104874 0.272 148.07579 1.922 149.084061 0.398 150.091675 1.062 162.091599 5.948 162.127884 2.683 163.099197 0.335 173.525513 0.242 176.107407 0.539 190.122894 1.204 208.086945 0.646 208.096542 0.471 208.133408 100.0 208.179337 0.779 END IONS BEGIN IONS TITLE=CCMSLIB00010150506 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150506 SCANS=20782 41.038471 3.373 42.033764 2.386 53.038437 100.0 53.04137 2.455 55.054073 74.172997 65.038345 2.917 67.041489 1.929 67.054047 11.208 69.069565 3.359 79.054039 32.667999 80.049255 34.077999 81.069656 27.280001 82.064941 8.221 83.085281 5.449 91.05407 14.648 93.057236 2.656 93.069763 5.206 94.064964 40.66 95.048897 10.19 96.044312 7.126 103.054085 2.494 105.069763 8.257 106.06498 5.717 107.072823 5.71 108.044319 5.217 108.080544 3.538 110.059967 3.995 117.057228 2.9 117.06971 3.058 118.065041 6.947 119.085564 1.881 120.080688 7.8 122.060005 4.323 123.067802 20.219 126.054825 2.014 132.080521 3.284 134.09642 5.76 136.07576 95.694 137.083679 9.188 144.08136 1.923 147.067963 10.119 148.07576 12.148 150.091644 4.01 162.091583 37.599998 162.128174 3.647 176.107132 2.183 190.123047 6.189 208.134155 5.167 END IONS BEGIN IONS TITLE=CCMSLIB00010150507 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150507 SCANS=20783 53.038418 0.522 81.069496 0.997 82.064781 0.662 94.064743 0.745 122.059753 0.596 123.067535 1.057 136.075317 0.673 162.12767 1.44 190.122162 0.362 208.086945 0.646 208.096542 0.471 208.133362 100.0 208.179337 0.779 END IONS BEGIN IONS TITLE=CCMSLIB00010150508 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=MCE-DRUG NAME=CICLOPIROX [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)n(O)c(C2CCCCC2)c1 INCHI=InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 INCHIAUX=SCKYRAXSEDYPSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150508 SCANS=20784 41.038673 3.075 53.038673 100.0 55.054337 63.813999 65.038422 2.574 67.054222 10.62 69.069931 4.622 79.05426 26.079 80.04953 41.140999 81.069923 70.431999 82.065155 20.686001 83.085571 13.199 91.054306 11.781 93.069954 4.236 94.065224 65.216003 94.072159 2.076 95.04921 6.468 96.044426 7.034 98.06015 2.079 105.069992 17.243 106.065346 6.239 107.073051 8.283 108.044487 13.659 108.080856 5.503 110.060135 8.685 117.070129 2.793 119.085625 6.13 120.044655 2.124 120.080971 15.281 121.088753 3.216 122.060204 17.797001 123.067993 41.175999 124.075806 3.969 126.05513 6.083 134.059906 2.113 134.096542 5.315 136.075897 96.276001 137.083664 13.266 145.100952 2.316 147.104874 2.24 148.075836 9.664 149.084061 3.272 150.09169 8.738 162.091614 39.464001 162.127945 22.072001 163.099197 2.753 173.525513 1.994 176.10759 4.432 190.122986 9.902 208.133682 97.254997 END IONS BEGIN IONS TITLE=CCMSLIB00010150509 PEPMASS=308.11 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=MCE-DRUG NAME=tolnaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150509 SCANS=20785 41.038647 1.27 44.979362 3.83 51.022964 2.0 63.022903 2.859 65.038544 67.472 65.040581 0.77 67.054253 0.639 77.038521 3.798 78.046356 0.881 79.054146 2.464 91.054153 97.735001 91.056824 1.693 92.062027 5.252 93.057266 1.028 93.069801 5.948 95.049088 3.013 104.049423 3.16 105.057274 1.187 106.077682 0.666 107.049065 4.31 108.080727 3.166 109.064728 16.184 111.02626 1.679 117.05719 0.804 118.065041 1.291 119.060272 3.13 120.080719 100.0 120.085739 0.844 123.026184 11.693 132.04451 0.903 133.052155 1.756 136.02153 5.253 148.0215 0.773 148.075607 72.422997 149.029343 7.178 149.715744 1.829 152.052765 1.875 164.052887 41.93 165.024292 4.901 173.52359 1.522 173.525864 0.802 173.528824 1.315 180.047882 32.946999 308.112152 5.715 END IONS BEGIN IONS TITLE=CCMSLIB00010150510 PEPMASS=308.11 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=MCE-DRUG NAME=tolnaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150510 SCANS=20786 44.979294 3.289 65.038414 3.121 79.054047 2.71 91.054024 32.785 92.062218 2.036 93.069733 4.484 107.04892 2.141 109.064674 13.093 119.060196 2.56 120.080666 48.497002 123.026115 16.145 148.075592 100.0 149.029358 9.867 164.052917 41.256001 173.522293 1.951 173.528824 1.816 180.048019 20.513 308.112152 7.891 END IONS BEGIN IONS TITLE=CCMSLIB00010150511 PEPMASS=308.11 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=MCE-DRUG NAME=tolnaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150511 SCANS=20787 44.979294 6.782 65.038414 6.435 79.054047 5.588 91.054024 67.601997 92.062218 4.199 93.069733 9.246 107.04892 4.416 109.064674 26.997 119.060196 5.278 120.080666 100.0 123.026115 33.291 148.075699 9.453 149.029358 20.344999 164.052979 27.188999 173.522293 4.023 END IONS BEGIN IONS TITLE=CCMSLIB00010150512 PEPMASS=308.11 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=MCE-DRUG NAME=tolnaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150512 SCANS=20788 120.080582 4.804 148.075577 100.0 164.052902 41.799999 173.528824 2.242 180.048035 25.325001 308.112122 9.742 END IONS BEGIN IONS TITLE=CCMSLIB00010150513 PEPMASS=308.11 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=MCE-DRUG NAME=tolnaftate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150513 SCANS=20789 120.080704 7.852 148.075592 100.0 164.052902 41.256001 180.047989 19.756001 308.112274 1.921 END IONS BEGIN IONS TITLE=CCMSLIB00010150514 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150514 SCANS=20790 40.018253 0.279 41.026066 0.13 41.038662 2.911 42.033894 0.154 43.017994 0.08 43.029148 0.045 43.054371 0.06 44.023109 0.211 45.044785 0.184 46.968254 0.085 51.022972 0.44 51.525402 0.036 52.018211 8.647 53.002254 0.034 53.026024 0.053 53.038609 2.104 54.021286 0.04 54.033875 0.134 55.017929 0.032 55.029102 0.822 56.036915 0.036 56.04948 0.085 57.04475 0.069 58.065166 0.151 59.049229 3.073 63.022915 0.053 64.018188 0.122 64.978775 2.47 65.01342 1.804 66.021233 0.441 66.033821 0.195 67.029053 0.385 67.041626 0.506 68.049461 1.297 71.049202 0.198 72.021782 0.038 77.013405 2.132 78.033806 1.247 79.029053 0.738 80.036911 0.034 80.049446 0.614 81.032127 0.157 81.044731 0.062 82.03997 0.579 82.989334 0.265 83.023987 0.061 83.047729 0.095 90.033813 0.051 91.02906 0.082 92.0243 0.956 92.036964 0.04 93.032127 0.075 94.03997 0.323 94.989342 0.362 95.023987 0.096 95.060364 0.254 95.997177 0.051 96.044365 0.24 97.005074 0.047 104.024307 4.632 105.010094 0.179 105.03212 0.064 105.044716 5.321 105.046852 0.038 105.048782 0.049 106.03997 0.364 107.04776 0.168 107.060379 0.177 108.043037 0.819 108.055634 0.036 109.050888 0.512 110.058777 0.043 112.999916 1.364 113.002266 0.034 116.02446 0.032 117.044846 0.054 118.039917 0.041 119.03524 2.769 119.037369 0.039 121.05088 0.289 122.034943 0.042 122.071266 0.39 125.070953 0.05 130.0401 0.044 131.035248 13.489 131.041016 0.108 131.047729 0.052 132.043076 0.266 132.055649 2.858 133.050888 1.505 134.058716 0.345 134.07132 0.459 135.054016 0.978 135.066574 0.046 136.058685 0.032 136.061859 7.114 136.067947 0.053 137.045837 0.307 142.0401 0.041 143.035278 0.266 144.043259 0.052 148.061829 1.205 149.038956 0.048 149.045837 7.996 149.069763 0.126 149.082245 1.363 149.700165 0.033 149.706436 0.064 149.713242 0.04 149.715759 0.229 149.717758 0.047 149.721115 0.084 149.729004 0.052 150.066223 0.173 152.081879 0.213 153.031235 0.536 156.043137 0.037 157.050964 0.325 158.058762 0.118 159.056396 0.051 159.058685 0.108 159.066559 21.007999 159.074203 0.163 159.076492 0.043 160.061798 0.078 161.069672 0.294 161.082245 0.045 162.077606 0.1 173.518173 0.107 173.521347 0.074 173.524689 0.141 173.526535 0.134 174.077835 0.084 175.086075 0.041 176.067841 0.04 176.071106 0.084 176.073669 0.093 176.076401 0.126 176.078903 0.151 176.081573 0.285 176.083984 0.591 176.085648 0.651 176.089569 1.782 176.093201 100.0 176.097931 0.103 176.10025 0.49 176.102234 0.683 176.10495 0.205 176.107437 0.171 176.109924 0.078 176.112503 0.088 176.116653 0.059 176.129929 0.036 177.072479 0.036 177.077271 2.257 177.096252 0.044 177.101212 0.059 182.022797 0.057 188.093323 0.054 189.100937 0.041 192.08812 0.123 194.103836 0.196 196.03833 0.03 206.081406 0.074 206.089066 0.056 206.092346 0.146 206.103821 20.725 212.033524 0.133 214.063507 0.071 222.098999 0.036 230.044205 0.035 240.064789 1.546 252.064835 0.316 270.058319 0.059 270.075378 7.086 288.061676 0.049 288.067017 0.165 288.070892 0.101 288.086029 20.605 288.101105 0.095 288.104919 0.106 288.110107 0.039 346.081421 0.084 346.08728 0.07 346.096497 0.135 346.106415 10.537 477.201477 0.247 END IONS BEGIN IONS TITLE=CCMSLIB00010150515 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150515 SCANS=20791 136.061874 2.194 148.061951 1.964 149.082733 1.727 159.06662 7.883 173.518173 2.764 173.526657 3.447 176.093185 100.0 177.077408 2.272 206.081406 1.915 206.103699 43.844002 214.063507 1.819 240.064621 7.607 252.065216 2.305 270.075226 29.275999 288.085876 20.177 346.106537 9.661 477.201477 6.346 END IONS BEGIN IONS TITLE=CCMSLIB00010150516 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150516 SCANS=20792 136.061874 2.194 148.061951 1.964 149.082733 1.727 159.06662 7.883 173.526657 3.447 176.093155 100.0 177.077408 2.272 206.081406 1.915 206.103668 43.844002 214.063202 1.674 240.064575 7.607 252.065216 2.305 270.075195 18.34 288.085663 6.422 END IONS BEGIN IONS TITLE=CCMSLIB00010150517 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150517 SCANS=20793 173.517273 29.281 270.075378 28.537001 346.107147 66.135002 477.201477 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150518 PEPMASS=477.201 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=MCE-DRUG NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 INCHIAUX=LDEKQSIMHVQZJK-CAQYMETFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150518 SCANS=20794 173.518784 9.359 176.093307 100.0 206.103729 91.864998 214.063782 6.159 240.064789 6.015 270.075256 99.123001 288.085938 68.315002 346.106293 32.712002 END IONS BEGIN IONS TITLE=CCMSLIB00010150519 PEPMASS=540.122 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=MCE-DRUG NAME=MEZLOCILLIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 INCHIAUX=YPBATNHYBCGSSN-VWPFQQQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150519 SCANS=20795 41.038647 0.666 42.03389 0.625 43.017891 1.51 43.054272 1.197 44.049545 17.881001 44.979397 5.832 46.995049 2.28 50.015141 0.292 51.022976 17.922001 53.038597 5.719 55.054256 0.538 58.065159 0.527 58.99501 1.865 59.060413 1.076 69.044724 0.371 70.028717 2.052 70.065094 5.026 71.049088 0.322 74.005898 0.677 77.038544 23.875 78.984802 8.508 79.054176 0.607 85.01059 0.647 85.039627 1.544 86.005852 1.17 86.04744 0.765 87.026253 13.43 87.055283 48.561001 87.057678 0.811 90.046333 0.493 91.05423 1.766 95.04911 29.792 98.060043 0.262 101.070938 0.81 104.049438 8.76 105.033463 27.995001 105.044678 4.453 105.069839 9.702 106.065079 1.088 114.000824 3.046 114.037178 31.608999 114.03949 0.351 117.057259 0.398 118.065254 3.339 119.048996 0.597 122.027046 0.823 132.044388 100.0 132.046631 1.303 132.050278 0.744 132.080734 2.021 142.032227 1.25 146.059784 1.302 149.715088 1.747 149.717163 1.333 149.720566 0.731 160.042679 23.695999 164.052933 1.319 165.02478 0.438 165.032944 76.828003 165.041107 0.527 173.517014 0.828 173.521362 1.12 173.524414 1.243 173.526932 0.273 173.532135 0.752 174.055161 2.881 175.086761 33.866001 189.069168 0.604 192.047806 2.934 208.038818 29.275 208.055832 0.621 209.022949 0.535 253.064331 15.975 296.070587 37.32 324.065277 4.303 381.086609 1.264 END IONS BEGIN IONS TITLE=CCMSLIB00010150520 PEPMASS=540.122 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=MCE-DRUG NAME=MEZLOCILLIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 INCHIAUX=YPBATNHYBCGSSN-VWPFQQQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150520 SCANS=20796 70.065094 1.917 74.005943 1.194 78.984871 2.492 87.02623 2.396 87.055283 11.715 91.054253 3.5 95.049202 2.414 104.049683 1.412 105.033501 5.921 114.000893 4.362 114.037247 24.249001 118.065269 6.618 119.048996 1.183 132.044479 100.0 132.08075 2.357 142.032486 1.138 146.059784 2.58 149.720566 1.449 160.042648 40.056999 164.05307 1.218 165.033051 33.377998 173.517014 1.641 173.521317 2.219 173.532135 1.491 174.055161 5.708 175.086914 42.994999 189.069168 1.197 192.047821 5.814 208.038818 58.014999 208.055832 1.23 253.064362 31.659 296.070587 73.958 324.065277 8.527 381.086609 2.505 END IONS BEGIN IONS TITLE=CCMSLIB00010150521 PEPMASS=540.122 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=MCE-DRUG NAME=MEZLOCILLIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 INCHIAUX=YPBATNHYBCGSSN-VWPFQQQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150521 SCANS=20797 70.065094 1.917 74.005943 1.194 78.984871 2.492 87.02623 2.396 87.055283 11.715 91.054253 3.5 95.049202 2.414 104.049683 1.412 105.033501 5.921 114.000893 4.362 114.03727 24.249001 118.065269 6.618 119.048996 1.183 132.044479 100.0 132.08075 2.357 142.032486 1.138 146.059784 2.58 160.04277 12.316 164.05307 1.218 165.033066 33.377998 173.517014 1.641 174.055298 2.415 175.086914 42.994999 253.064377 31.659 END IONS BEGIN IONS TITLE=CCMSLIB00010150522 PEPMASS=540.122 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=MCE-DRUG NAME=MEZLOCILLIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 INCHIAUX=YPBATNHYBCGSSN-VWPFQQQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150522 SCANS=20798 160.04277 57.273998 165.033173 2.223 173.532135 2.132 174.055481 4.908 192.047928 5.409 208.03894 74.172997 296.070526 100.0 324.065125 12.193 381.08606 3.582 END IONS BEGIN IONS TITLE=CCMSLIB00010150523 PEPMASS=540.122 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=MCE-DRUG NAME=MEZLOCILLIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 INCHIAUX=YPBATNHYBCGSSN-VWPFQQQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150523 SCANS=20799 114.036827 2.104 149.720566 1.96 160.04248 53.849998 165.032883 4.209 173.521317 3.0 174.054901 7.719 189.069168 1.619 192.04776 7.861 208.038696 78.443001 208.055832 1.663 253.064117 4.228 296.070648 100.0 324.065826 2.839 381.087738 1.609 END IONS BEGIN IONS TITLE=CCMSLIB00010150529 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150529 SCANS=20805 41.038517 1.055 42.033798 1.112 43.017811 1.003 43.054104 0.264 44.049423 2.422 45.033489 5.427 53.038528 0.572 55.017796 0.832 55.054108 1.012 56.049412 9.033 56.05249 0.276 57.033371 1.816 57.057297 0.124 58.064991 4.011 60.044231 0.564 61.02832 0.204 62.060017 0.097 65.038429 0.475 67.041512 0.369 67.054024 1.363 68.049309 2.011 69.033333 4.684 70.028519 0.234 70.064957 1.622 71.04892 0.614 72.044289 0.793 72.080551 0.533 73.02829 1.491 74.059921 12.634 74.064705 0.213 74.067177 0.216 79.054008 0.303 80.049263 2.564 81.033249 0.352 81.057144 0.246 81.069511 0.27 82.064949 2.772 83.049004 0.336 84.044243 0.408 84.080582 0.87 85.052078 0.286 86.059898 3.124 88.0755 2.682 93.057144 0.577 94.064949 3.188 96.044235 1.13 96.080566 0.853 97.051895 0.343 98.05986 0.969 98.096458 0.093 99.043922 0.554 100.075569 2.218 102.054901 0.125 102.091194 0.581 103.062668 0.111 104.070488 1.816 106.065033 0.241 108.080589 0.892 110.059875 1.581 112.075562 2.303 114.091309 0.376 116.070557 0.6 118.086143 0.358 124.075554 1.363 126.091209 0.768 128.070526 1.182 129.078537 0.115 130.086197 0.851 134.081116 0.413 136.075623 0.287 140.070465 1.148 141.078369 0.415 142.086197 2.914 144.101822 0.242 146.068024 0.183 146.07431 0.113 146.077744 0.103 146.081131 17.535999 146.087936 0.132 146.091614 0.205 149.714462 0.259 149.716232 0.353 154.086182 1.281 157.011078 0.163 160.097244 0.125 166.994949 0.26 172.096909 8.935 173.523697 0.168 190.097183 0.187 190.099503 0.162 190.107468 29.679001 208.071579 0.689 208.082092 0.428 208.118195 100.0 208.140594 0.124 208.155106 0.6 208.164597 0.675 208.177292 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150530 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150530 SCANS=20806 41.038494 1.055 42.03373 1.112 43.017742 1.003 43.054104 0.264 44.049362 2.422 45.033371 5.427 53.038452 0.572 55.017639 0.768 55.054035 1.012 56.049305 9.033 56.05249 0.276 57.033302 1.816 58.064922 4.011 60.044189 0.564 61.02832 0.204 65.038345 0.475 67.04142 0.369 67.053947 1.363 68.049217 2.011 69.033257 4.684 70.028427 0.234 70.064873 1.622 71.048851 0.614 72.044121 0.735 72.080399 0.533 73.028107 1.366 74.059792 11.763 74.064705 0.213 74.067177 0.216 79.05394 0.303 80.049164 2.564 81.033134 0.352 81.057144 0.246 81.069511 0.27 82.064842 2.772 83.048904 0.336 84.044121 0.408 84.080498 0.87 85.052002 0.286 86.059799 3.124 88.075409 2.682 93.057068 0.577 94.064857 3.188 96.044098 1.13 96.080444 0.853 97.051842 0.343 98.059753 0.969 99.043785 0.554 100.075424 2.218 102.091194 0.581 104.070419 1.816 106.065033 0.241 108.080498 0.892 110.059814 1.581 112.075462 2.303 114.091286 0.376 116.070564 0.6 118.086044 0.347 124.075478 1.363 126.09111 0.768 128.070404 1.137 130.086166 0.851 134.081116 0.413 136.075455 0.226 140.070419 1.148 142.086197 1.696 146.068024 0.183 146.081116 12.71 146.091614 0.205 154.086197 1.281 157.011078 0.163 160.097244 0.125 166.994949 0.26 172.09697 4.429 173.522934 0.168 190.107529 20.153 208.071579 0.689 208.082092 0.428 208.118195 100.0 208.140594 0.124 208.155106 0.6 208.164597 0.675 208.177292 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150531 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150531 SCANS=20807 44.049362 3.005 56.049519 3.88 58.064983 3.513 69.033302 9.438 74.059807 34.354 82.065025 3.366 86.059723 15.817 88.075378 8.418 94.064857 3.127 100.075569 3.083 104.070236 11.436 108.080772 3.071 112.075401 17.862 116.071014 4.972 124.075951 3.605 126.091293 6.159 130.086136 8.854 142.086151 18.691999 146.068024 4.436 146.081024 100.0 154.086136 11.712 157.011078 3.935 160.097244 3.028 172.096741 26.572001 173.522934 4.076 190.107346 68.352997 208.118179 70.231003 208.140594 3.01 END IONS BEGIN IONS TITLE=CCMSLIB00010150532 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150532 SCANS=20808 41.038494 8.971 42.03373 9.45 43.017742 8.523 43.054104 2.241 44.049362 20.587999 45.033371 46.138 53.038452 4.865 55.017639 6.527 55.054035 8.601 56.049301 76.790001 56.05249 2.344 57.033302 15.442 58.064922 34.098999 60.044189 4.794 61.02832 1.737 65.038345 4.042 67.04142 3.133 67.053947 11.589 68.049217 17.097 69.033226 39.816002 70.028427 1.992 70.064873 13.792 71.048851 5.22 72.044121 6.247 72.080399 4.529 73.028107 11.615 74.059761 100.0 74.064705 1.814 74.067177 1.838 79.05394 2.577 80.049164 21.798 81.033134 2.988 81.057144 2.088 81.069511 2.294 82.064835 23.569 83.048904 2.859 84.044121 3.47 84.080498 7.396 85.052002 2.428 86.059753 26.561001 88.075386 22.799999 93.057068 4.908 94.064857 27.103001 96.044098 9.602 96.080444 7.255 97.051842 2.913 98.059753 8.239 99.043785 4.706 100.075417 18.851999 102.091194 4.94 106.065033 2.046 108.08046 7.581 110.059814 13.44 112.075455 19.579 114.091286 3.194 116.070435 2.87 118.086044 2.952 124.075378 11.591 126.091019 6.526 128.070389 9.665 130.08606 5.442 136.075592 1.925 140.070419 9.761 142.085983 6.576 146.081055 31.591 154.086166 4.7 172.096909 6.312 END IONS BEGIN IONS TITLE=CCMSLIB00010150533 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150533 SCANS=20809 69.03347 0.276 74.060097 1.114 86.060005 0.742 88.075737 0.256 104.07061 0.904 112.075592 0.64 126.091255 0.253 130.086273 0.564 134.081116 0.233 142.086243 0.74 146.081207 6.544 154.086227 0.552 172.097015 2.623 190.107529 16.976999 208.07135 0.689 208.081833 0.343 208.118149 100.0 208.155106 0.6 208.164444 0.675 208.177292 0.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150534 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150534 SCANS=20810 69.033348 0.896 74.059792 3.674 86.059822 2.815 88.075417 0.89 104.070381 2.98 112.075455 2.247 116.07048 0.985 124.075706 0.476 126.091095 0.78 128.070526 0.367 130.086197 1.397 134.081116 0.678 136.075302 0.331 142.086273 2.783 146.0811 20.860001 146.091614 0.336 154.086227 2.103 166.994949 0.427 172.097 7.269 190.107544 33.075001 208.071976 0.628 208.082306 0.702 208.118271 100.0 208.164871 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010150535 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150535 SCANS=20811 41.038494 8.971 42.03373 9.45 43.017727 8.523 43.054104 2.241 44.049362 20.587999 45.033367 46.138 53.038452 4.865 55.017639 6.527 55.054035 8.601 56.049294 76.790001 56.05249 2.344 57.033295 15.442 58.064915 34.098999 60.044189 4.794 61.02832 1.737 65.038345 4.042 67.04142 3.133 67.053947 11.589 68.04921 17.097 69.033226 39.816002 70.028427 1.992 70.064873 13.792 71.048851 5.22 72.044121 6.247 72.080399 4.529 73.028091 11.615 74.059753 100.0 74.064705 1.814 74.067177 1.838 79.05394 2.577 80.049164 21.798 81.033134 2.988 81.057144 2.088 81.069511 2.294 82.064827 23.569 83.048904 2.859 84.044121 3.47 84.080498 7.396 85.052002 2.428 86.059738 26.561001 88.075378 22.799999 93.057068 4.908 94.064842 27.103001 96.044098 9.602 96.080444 7.255 97.051842 2.913 98.059753 8.239 99.043785 4.706 100.075378 18.851999 102.091194 4.94 106.065033 2.046 108.08046 7.581 110.059807 13.44 112.075432 19.579 114.091286 3.194 116.070435 2.87 118.086044 2.952 124.075378 11.591 126.091019 6.526 128.070389 9.665 130.08606 5.442 136.075592 1.925 140.070419 9.761 142.085983 6.576 146.081039 31.591 154.086166 4.7 172.096909 6.312 END IONS BEGIN IONS TITLE=CCMSLIB00010150536 PEPMASS=208.118 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=MCE-DRUG NAME=MIGLITOL [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO INCHI=InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 INCHIAUX=IBAQFPQHRJAVAV-ULAWRXDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150536 SCANS=20812 69.033348 0.896 74.059822 3.674 86.059853 2.815 88.075417 0.89 104.070419 2.98 112.075493 2.247 116.07048 0.985 124.075706 0.476 126.091095 0.78 128.070526 0.367 130.086197 1.397 134.081116 0.678 136.075302 0.331 142.086319 2.783 146.081161 20.860001 146.091614 0.336 154.086288 2.103 172.097046 7.269 190.107605 33.075001 208.071976 0.628 208.082306 0.702 208.118317 100.0 208.164871 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010150537 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150537 SCANS=20813 42.033836 1.006 43.041698 0.399 44.049419 31.672001 44.051929 1.354 54.033772 0.412 55.029102 0.131 56.049438 11.974 56.052498 0.259 59.060287 0.605 60.518059 0.219 61.97916 0.667 67.029045 0.116 68.024277 0.514 68.036858 0.356 69.044624 1.409 70.052299 0.438 73.979126 0.274 79.029015 0.227 80.024223 0.128 81.04464 1.422 83.060135 0.487 86.071198 0.124 87.994766 1.844 94.039909 0.111 95.047752 0.104 95.06031 0.208 96.055542 0.819 99.994751 0.275 106.039902 0.21 108.055504 0.545 109.050812 0.106 109.063377 0.376 110.071259 0.217 112.050491 0.109 115.005692 0.747 120.05555 0.173 121.050766 0.094 122.071198 0.738 123.066429 0.67 133.050873 0.222 134.058701 0.172 136.050446 4.324 137.082123 4.062 138.066101 2.002 145.01622 1.033 147.066391 0.112 149.069595 0.12 149.082138 5.522 149.707123 0.174 149.709213 0.178 149.713837 0.282 149.71666 0.396 149.723846 0.194 150.053558 2.286 151.061417 1.988 154.016434 0.163 156.032272 0.196 163.061203 0.098 164.069275 0.107 165.077087 0.553 170.011734 0.425 172.027283 0.735 173.522568 0.119 173.523941 0.22 174.043106 1.03 174.077469 0.142 175.061401 0.172 184.014755 0.156 184.02652 0.235 190.072418 0.155 191.080154 1.028 192.088028 0.963 193.071976 0.19 198.042923 1.456 199.027359 0.099 199.038177 18.843 199.049133 0.129 206.103745 16.365999 225.05426 0.321 242.022781 0.773 242.034546 0.764 242.051941 0.192 242.080658 100.0 242.139114 0.623 242.15567 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010150538 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150538 SCANS=20814 42.033756 1.006 44.049419 31.672001 44.051929 1.354 44.053867 0.382 54.033569 0.34 56.049366 8.086 56.052498 0.259 59.060287 0.605 60.518059 0.219 69.04454 1.175 70.052299 0.438 81.044487 0.586 83.060081 0.487 96.055435 0.353 110.07132 0.217 115.005821 0.211 123.066452 0.538 136.050446 1.941 137.082153 2.272 138.066132 1.282 145.016205 0.784 149.082169 1.752 150.053543 1.233 151.061478 1.347 165.077087 0.553 170.011734 0.425 172.027313 0.443 173.524887 0.22 174.043106 1.03 184.02652 0.235 191.080276 0.639 192.088028 0.963 198.042908 0.724 199.038345 9.096 206.103958 5.78 225.05426 0.321 242.022781 0.773 242.034546 0.764 242.051941 0.192 242.080658 100.0 242.139114 0.623 242.15567 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010150539 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150539 SCANS=20815 42.033695 3.178 44.049328 100.0 44.05164 4.275 44.053867 1.207 54.033569 1.073 56.049271 25.532 56.052498 0.817 59.060188 1.288 69.044411 3.711 70.052299 1.382 81.044388 1.85 83.060081 1.537 96.055244 1.114 115.005821 0.665 123.066345 1.698 136.050339 6.128 137.082016 3.004 138.06604 4.047 145.016068 2.474 149.081863 3.165 150.053467 3.894 151.060547 0.805 170.011734 1.341 172.027237 1.398 173.524887 0.695 174.042465 1.084 191.080231 1.469 192.087967 1.852 198.043167 0.829 199.038208 10.347 206.103882 1.821 END IONS BEGIN IONS TITLE=CCMSLIB00010150540 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150540 SCANS=20816 44.049389 3.175 56.049358 1.803 60.518059 0.219 137.081955 0.286 149.082428 0.245 151.06163 0.406 174.043167 0.356 199.038315 2.118 206.103943 5.546 242.022781 0.773 242.034546 0.764 242.080658 100.0 242.139114 0.623 242.15567 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010150541 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150541 SCANS=20817 42.033859 1.901 44.049519 100.0 44.053043 1.127 56.049484 21.684999 59.060356 1.927 69.044678 3.346 81.044662 1.053 96.055702 0.787 110.07132 0.69 123.066574 1.444 136.050629 3.504 137.082245 7.23 138.066254 2.696 145.016647 0.726 149.082306 5.577 150.053665 2.808 151.0616 4.288 165.077087 1.76 172.027405 1.37 174.043304 3.279 184.02652 0.746 191.080322 2.033 192.088074 3.066 198.042816 2.304 199.038391 28.950001 206.103958 18.393999 225.05426 1.021 242.051941 0.613 242.080719 18.222 END IONS BEGIN IONS TITLE=CCMSLIB00010150542 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150542 SCANS=20818 42.033695 3.178 44.049324 100.0 44.05164 4.275 44.052685 2.814 44.053867 1.207 54.033569 1.073 56.049267 25.532 56.052498 0.817 59.060188 1.288 69.044411 3.711 70.052299 1.382 81.044388 1.85 83.060081 1.537 96.055244 1.114 115.005821 0.665 123.066345 1.698 136.050339 6.128 137.082016 3.004 138.06604 4.047 145.016068 2.474 149.081863 3.165 150.053467 3.894 151.060547 0.805 170.011734 1.341 172.027237 1.398 174.042465 1.084 191.080231 1.469 192.087967 1.852 198.043167 0.829 199.038254 10.347 206.103882 1.821 END IONS BEGIN IONS TITLE=CCMSLIB00010150543 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150543 SCANS=20819 44.049404 3.175 56.049358 1.803 60.518059 0.219 137.081955 0.286 149.082428 0.245 151.06163 0.406 174.043167 0.356 199.038284 2.118 206.104004 5.546 242.022781 0.773 242.034546 0.764 242.080704 100.0 242.139114 0.623 242.15567 0.25 END IONS BEGIN IONS TITLE=CCMSLIB00010150544 PEPMASS=242.08 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=MCE-DRUG NAME=MOXONIDINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(NC2=NCCN2)c(Cl)nc(C)n1 INCHI=InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) INCHIAUX=WPNJAUFVNXKLIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150544 SCANS=20820 42.033859 1.901 44.049538 100.0 44.051456 1.062 44.053043 1.127 44.053989 0.861 56.049507 21.684999 59.060356 1.927 69.044678 3.346 81.044662 1.053 96.055702 0.787 110.07132 0.69 123.066574 1.444 136.050629 3.504 137.082275 7.23 138.066254 2.696 145.016647 0.726 149.082336 5.577 150.053665 2.808 151.0616 4.288 165.077087 1.76 172.027405 1.37 174.043304 3.279 184.02652 0.746 191.080322 2.033 192.088074 3.066 198.042816 2.304 199.038422 28.950001 206.104019 18.393999 225.05426 1.021 242.051941 0.613 242.080719 18.222 END IONS BEGIN IONS TITLE=CCMSLIB00010150545 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=MCE-DRUG NAME=FLUNIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1 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=3 SPECTRUMID=CCMSLIB00010150545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150545 SCANS=20821 57.013577 0.091 69.7658 0.193 69.769821 0.204 78.033829 0.269 79.041626 0.101 81.013489 0.086 89.038437 0.151 96.044365 1.156 105.013451 0.1 107.029114 0.098 109.044823 7.085 121.039711 0.271 126.04628 0.111 127.054184 0.164 128.049362 0.088 131.029205 0.156 132.024323 0.144 132.036819 0.105 133.044647 0.139 137.039368 0.155 138.033768 0.099 139.035522 1.032 140.046219 0.095 140.049438 4.142 142.052643 0.326 145.025879 0.361 145.064743 0.496 147.035278 0.658 148.018112 0.096 149.71344 0.273 149.715729 0.47 149.718246 0.247 152.0495 0.15 153.057236 0.238 154.065079 0.673 155.029053 0.385 155.060303 0.321 156.024323 0.158 156.036911 0.264 157.044785 0.577 158.040039 0.829 159.041687 5.878 159.047974 0.205 162.027512 0.123 162.033859 0.139 163.035492 0.104 163.041656 0.204 164.030609 0.09 164.049545 1.065 165.038544 0.228 165.044891 0.221 166.052567 0.216 166.065247 0.087 167.06041 1.824 167.073257 0.118 168.024429 0.182 170.060394 0.091 173.52095 0.176 173.523712 0.244 173.525879 0.209 175.060242 0.207 179.060486 0.679 180.068298 0.868 181.05217 0.151 181.076126 4.143 182.033951 0.364 182.040146 1.72 182.060059 0.096 182.084045 1.786 183.0354 0.121 183.048004 0.726 183.05545 0.116 184.055862 3.427 185.044861 0.323 185.050949 0.202 185.063477 0.096 185.07106 0.496 186.035065 0.198 186.058838 3.727 188.05072 0.194 189.038483 1.113 189.0448 0.265 190.046387 0.225 190.052582 0.172 191.041687 0.104 191.060394 0.882 192.068298 0.631 193.076019 0.109 195.055313 0.24 196.043121 0.14 197.051025 0.392 200.044434 0.173 202.046509 0.126 203.054337 0.119 204.062057 0.268 206.041473 0.217 208.036987 0.269 208.063324 0.218 209.044846 1.151 209.051132 1.011 209.071182 2.609 210.04007 0.298 210.058929 5.478 210.079025 8.429 211.066803 7.263 212.032104 0.094 212.050919 0.303 212.073837 0.224 213.038757 0.092 213.046066 0.091 213.066025 0.18 214.046432 0.121 214.053818 0.286 215.041763 1.173 216.049545 0.718 217.057373 1.759 219.055496 0.616 221.051346 0.216 229.057419 0.142 229.077499 0.198 230.065308 0.43 231.073135 1.909 232.057037 0.385 233.052399 0.24 234.052917 0.946 235.047913 1.657 236.055756 8.338 236.983826 0.208 237.039841 0.522 237.065796 0.315 238.053726 0.153 239.061707 7.298 239.089676 0.189 241.057281 1.238 244.044449 0.107 245.052109 0.15 249.063522 0.397 250.071671 0.314 251.042419 0.13 251.079575 0.51 252.063583 0.272 257.052216 0.178 257.072357 2.075 257.075104 0.182 258.060028 1.057 259.051819 0.089 259.067871 16.124001 261.063629 0.299 262.054474 0.172 263.042847 0.592 263.985138 0.186 264.034027 0.171 264.037903 0.151 264.044189 0.257 264.05072 29.987 264.067108 0.129 277.058594 0.448 277.078705 1.607 277.083405 0.272 278.066467 0.408 279.00293 0.718 279.045898 1.303 279.051117 0.12 279.056213 0.314 279.074402 94.501999 279.088501 0.14 279.092255 0.352 281.053406 0.113 297.005493 0.655 297.021454 0.401 297.084686 100.0 297.147614 0.702 297.163574 0.799 297.185913 0.262 END IONS BEGIN IONS TITLE=CCMSLIB00010150546 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=MCE-DRUG NAME=FLUNIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1 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=3 SPECTRUMID=CCMSLIB00010150546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150546 SCANS=20822 69.7658 0.193 69.770386 0.204 78.033867 0.239 96.044357 1.156 109.044807 5.647 121.039803 0.254 139.035583 1.032 147.035233 0.48 159.041718 5.878 164.050095 0.17 173.52095 0.176 175.060242 0.207 180.068329 0.246 181.076294 2.122 182.084152 1.786 184.056076 3.427 191.060303 0.882 192.068283 0.631 204.061966 0.189 209.071426 1.921 210.058884 0.858 210.079132 8.429 211.066986 4.287 212.051254 0.303 212.072556 0.187 216.049789 0.329 219.055557 0.616 221.051285 0.216 229.077499 0.198 230.065353 0.191 231.073212 1.909 232.057022 0.336 234.053024 0.946 236.056122 3.106 236.983826 0.208 237.040588 0.162 237.065796 0.315 239.062027 5.383 239.089676 0.189 241.057327 1.238 249.063477 0.397 250.071793 0.314 251.079742 0.51 252.064072 0.272 257.072357 2.075 257.075104 0.182 258.059906 0.432 259.068207 9.706 261.063812 0.299 262.054474 0.172 263.043457 0.16 263.985138 0.186 264.050934 29.987 277.058472 0.448 277.078705 1.607 277.083405 0.272 278.066437 0.408 279.00293 0.718 279.045898 1.303 279.074585 94.501999 297.005493 0.655 297.021454 0.401 297.084686 100.0 297.147614 0.702 297.163574 0.799 297.185913 0.262 END IONS BEGIN IONS TITLE=CCMSLIB00010150547 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=MCE-DRUG NAME=FLUNIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1 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=3 SPECTRUMID=CCMSLIB00010150547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150547 SCANS=20823 78.033867 0.796 96.04438 3.856 109.044807 18.833 121.039803 0.848 139.035583 3.441 147.035233 1.602 159.041748 19.601 164.050095 0.566 175.060242 0.692 180.068329 0.821 181.076324 7.076 182.084167 5.957 184.056107 11.43 191.060303 2.941 192.068283 2.104 204.061966 0.63 209.071335 6.405 210.058884 2.862 210.079132 28.111 211.066986 14.298 212.051254 1.011 212.072556 0.623 216.049789 1.098 219.055603 2.053 221.051285 0.721 229.077499 0.661 230.065353 0.638 231.073212 6.366 232.057022 1.119 234.05307 3.155 236.056061 10.357 237.040588 0.539 237.065903 0.815 239.061981 17.952 239.089676 0.629 241.057571 4.127 249.063477 1.323 250.071793 1.047 251.07962 1.701 252.064072 0.909 257.075104 0.606 258.059906 1.44 259.068115 31.281 261.063843 0.996 262.054474 0.575 263.043457 0.534 263.985138 0.621 264.050873 100.0 277.058472 1.493 277.083405 0.906 278.066437 1.362 279.074585 69.610001 END IONS BEGIN IONS TITLE=CCMSLIB00010150548 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=MCE-DRUG NAME=FLUNIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1 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=3 SPECTRUMID=CCMSLIB00010150548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150548 SCANS=20824 173.52095 0.176 236.983826 0.208 257.071442 0.379 277.078522 1.607 279.074249 21.215 297.005493 0.655 297.021454 0.401 297.084656 100.0 297.147614 0.702 297.163574 0.799 297.185913 0.262 END IONS BEGIN IONS TITLE=CCMSLIB00010150549 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=MCE-DRUG NAME=FLUNIXIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1 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=3 SPECTRUMID=CCMSLIB00010150549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150549 SCANS=20825 69.7658 0.204 69.770386 0.215 96.044243 0.197 109.0448 0.297 159.041519 0.932 181.076019 0.255 182.084091 0.265 184.055862 0.648 209.071838 0.414 210.079147 4.278 211.067001 2.512 219.055481 0.34 231.073196 0.763 234.052887 0.285 236.056854 0.261 237.065704 0.333 239.062073 4.683 241.056351 0.322 251.07991 0.356 257.07251 2.195 259.068298 10.271 261.063782 0.285 264.051025 16.903 277.07901 1.106 279.00293 0.76 279.045898 1.379 279.074677 100.0 297.085602 4.18 END IONS BEGIN IONS TITLE=CCMSLIB00010150550 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150550 SCANS=20826 41.026062 0.073 41.038643 5.754 42.033886 0.632 43.017902 0.095 43.029114 0.14 43.054287 0.909 44.013184 0.081 44.049503 0.052 45.010529 0.048 45.033546 0.066 48.766346 0.225 50.015152 0.29 51.022961 4.742 52.030777 1.139 53.002228 0.458 53.038593 12.638 54.010036 0.171 54.033833 0.687 54.046421 0.082 55.017853 1.285 55.054234 0.907 56.049484 0.597 57.033489 0.083 59.01281 0.045 59.277653 0.099 63.022911 0.53 64.030746 0.277 65.038559 2.049 66.009995 1.15 66.046379 4.558 67.017822 0.069 67.054199 1.715 68.02562 0.179 68.049431 1.156 68.997063 2.33 69.033432 9.677 69.035652 0.098 69.057251 1.965 70.065063 9.605 70.067299 0.11 71.04908 3.961 72.080704 2.127 75.022911 0.103 77.002144 2.372 77.038544 3.582 78.046356 0.39 79.017807 5.623 79.019867 0.092 79.054192 2.748 80.025604 0.438 80.049438 0.334 80.062012 0.052 81.033455 7.712 81.035622 0.126 81.057274 0.193 81.06987 0.177 82.041344 0.055 82.065094 0.23 83.012718 0.282 83.049118 0.082 84.080734 2.749 85.028366 0.597 86.059959 0.986 89.038567 0.151 90.009979 0.08 90.046402 0.573 91.054176 1.29 92.02565 2.219 92.062057 0.231 93.033447 0.632 94.00489 0.487 94.041313 1.165 94.06514 0.089 95.012711 0.098 95.04911 6.815 96.056938 5.867 96.059792 0.093 96.080742 1.553 97.088554 0.818 98.036186 0.167 98.059982 6.198 98.062912 0.068 98.096367 0.799 102.046455 0.083 103.01783 0.144 103.054192 1.48 104.997025 0.094 105.033516 0.623 105.044693 0.403 105.069847 3.385 106.041245 0.068 107.012741 3.394 107.049141 0.781 108.020546 0.18 108.056953 0.305 108.080688 0.084 109.028389 4.777 109.064774 1.266 110.096397 0.319 111.044067 0.217 112.11203 0.361 113.059853 0.052 118.041298 0.322 119.012764 0.175 119.049164 0.253 120.020538 0.174 120.056961 0.63 121.028381 0.492 121.064705 0.797 121.999825 0.07 122.036217 2.63 122.072609 0.048 123.044037 1.018 123.080315 0.376 124.05191 0.489 125.059692 0.488 133.028427 0.219 133.064819 0.274 134.072723 0.059 135.00769 0.333 135.044052 2.091 135.055176 0.058 135.080429 0.629 136.015488 0.044 136.051804 0.714 137.01709 0.224 137.020233 0.046 137.023331 29.924999 137.029236 0.176 137.059692 1.224 139.075287 0.8 140.100433 0.205 140.106918 38.450001 140.109528 0.332 140.112534 0.33 140.116425 0.159 140.13205 0.109 141.054657 0.065 147.080429 0.127 148.015579 0.081 148.05188 0.205 149.02356 0.086 149.059784 0.216 149.705215 0.073 149.713318 0.13 149.71582 0.227 149.718643 0.132 149.726151 0.099 150.031174 2.141 150.06752 0.798 151.038986 3.477 151.075256 0.413 152.039474 0.188 152.046768 28.825001 152.052841 0.175 152.056137 0.097 153.018387 0.064 153.09082 0.043 155.026367 0.063 155.030121 0.06 155.033875 9.181 155.070282 0.188 163.039124 0.583 163.075333 0.292 164.083389 0.068 165.054733 2.263 165.091064 0.683 167.070328 0.192 168.041824 0.238 169.049637 0.36 169.085922 0.09 173.521652 0.139 173.524292 0.214 173.526855 0.194 177.055099 0.117 177.091141 0.266 178.062775 0.475 178.098938 0.135 179.034027 0.186 179.070465 0.186 180.032486 0.152 180.041809 20.016001 180.051178 0.133 180.078201 0.251 181.085968 2.549 189.054642 0.196 191.070328 1.137 194.093903 0.368 195.042847 0.074 195.045792 0.097 195.048355 0.057 195.05159 0.233 195.054779 0.533 195.056992 0.766 195.059738 0.063 195.065262 100.0 195.075974 0.618 195.078995 0.218 195.081741 0.189 195.085876 0.098 195.090698 0.122 195.10141 11.435 195.111954 0.09 197.044357 0.047 198.052353 1.205 204.078369 0.376 207.101349 0.042 209.117493 0.191 219.101578 0.047 221.11795 0.207 222.088821 0.094 237.056656 0.123 237.094009 0.09 237.098068 0.322 237.10112 0.234 237.112305 45.018002 237.126572 0.179 290.175964 0.364 308.186005 4.518 END IONS BEGIN IONS TITLE=CCMSLIB00010150551 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150551 SCANS=20827 41.038486 0.798 69.033241 6.299 70.064873 7.403 71.048874 3.353 72.080521 1.823 79.053909 0.864 84.080505 0.62 86.059715 0.84 91.05394 1.574 98.059784 6.022 103.053825 0.499 105.069527 1.747 109.064514 0.618 121.064606 3.836 123.080284 1.811 135.043884 0.605 135.080383 1.093 136.051697 2.305 137.059525 1.109 139.075241 3.852 140.106812 80.845001 140.117157 0.766 140.13205 0.525 147.080429 0.61 150.067535 0.573 151.075119 1.99 152.046631 2.638 163.039261 0.721 163.074814 0.492 165.054764 1.047 165.090942 1.497 167.07016 0.781 169.085999 0.433 173.521118 0.67 173.526932 0.936 177.055099 0.564 177.091187 1.282 178.062775 2.289 178.098938 0.651 179.070694 0.712 180.041855 6.243 181.086044 10.976 189.054626 0.943 191.070343 5.475 195.065353 49.68 195.085876 0.473 195.10141 4.614 198.052429 0.676 204.078384 1.811 209.117462 0.558 221.11795 0.999 237.056656 0.591 237.112381 100.0 290.175964 1.754 308.186005 21.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010150552 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150552 SCANS=20828 41.038486 1.607 69.033241 12.68 70.064873 14.902 71.048882 6.749 72.080505 3.67 79.053909 1.74 84.080505 1.249 86.059715 1.691 91.05394 3.168 98.059784 12.122 103.053825 1.004 105.069527 3.517 109.064514 1.243 121.064606 7.721 123.080284 3.646 135.043884 1.218 135.080383 2.199 136.051697 4.64 137.059525 2.233 139.075241 7.753 140.106888 10.03 147.080429 1.227 150.067535 1.153 151.075119 4.006 152.046631 5.31 163.039261 1.452 163.074814 0.989 165.054764 2.108 165.090942 3.014 167.07016 1.572 169.085999 0.872 173.520218 1.185 173.527634 1.884 177.055099 1.134 177.091156 2.581 178.062775 4.607 178.098938 1.311 179.070694 1.432 180.041855 12.566 181.086044 22.093 189.054626 1.898 191.070343 11.021 195.065353 100.0 195.085876 0.952 195.101395 9.287 198.052429 1.361 204.078384 3.646 237.112503 9.789 END IONS BEGIN IONS TITLE=CCMSLIB00010150553 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150553 SCANS=20829 69.033249 0.899 70.064827 4.292 71.048851 1.559 72.080429 1.014 98.059746 5.41 140.106781 59.763 140.117157 0.766 173.521896 0.67 177.091202 1.145 181.086044 2.422 195.065369 8.198 195.101471 1.241 209.117462 0.558 221.11795 0.999 237.056656 0.591 237.112442 100.0 290.176117 1.232 308.186584 1.677 END IONS BEGIN IONS TITLE=CCMSLIB00010150554 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150554 SCANS=20830 70.065048 1.618 72.080719 0.783 98.059906 1.967 140.106842 100.0 140.13205 0.649 173.525787 0.713 195.065231 1.244 237.056641 0.642 237.112274 84.186996 290.175873 2.17 308.185944 26.905001 END IONS BEGIN IONS TITLE=CCMSLIB00010150555 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150555 SCANS=20831 41.038486 1.607 69.033272 12.68 70.064903 14.902 71.048912 6.749 72.080559 3.67 79.053909 1.74 84.080505 1.249 86.059715 1.691 91.053963 3.168 98.059792 12.122 103.053825 1.004 105.06955 3.517 109.064445 1.243 121.064629 7.721 123.080338 3.646 135.043884 1.218 135.080383 2.199 136.051758 4.64 137.059555 2.233 139.075302 7.753 140.106918 10.03 147.080429 1.227 150.067535 1.153 151.075134 4.006 152.046631 5.31 163.039261 1.452 163.074814 0.989 165.054764 2.108 165.090942 3.014 167.070435 1.572 173.527634 1.884 177.055099 1.134 177.091248 2.581 178.062805 4.607 178.098938 1.311 179.070694 1.432 180.041901 12.566 181.086044 22.093 189.054672 1.898 191.070328 11.021 195.065384 100.0 195.101456 9.287 198.05275 1.077 204.07843 3.646 237.112473 9.789 END IONS BEGIN IONS TITLE=CCMSLIB00010150556 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150556 SCANS=20832 69.033249 0.899 70.064835 4.292 71.04882 1.559 72.080429 1.014 98.059753 5.41 140.106796 59.763 140.117157 0.766 173.521729 0.66 177.091202 1.145 181.085938 2.422 195.065399 8.198 195.101471 1.241 209.117462 0.558 221.11795 0.999 237.056656 0.591 237.112442 100.0 290.175873 1.232 308.186584 1.677 END IONS BEGIN IONS TITLE=CCMSLIB00010150557 PEPMASS=308.186 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=MCE-DRUG NAME=Buflomedil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150557 SCANS=20833 70.065048 1.618 72.080719 0.783 98.05986 1.967 140.106873 100.0 140.13205 0.649 195.065231 1.244 237.056641 0.642 237.112259 84.186996 290.175873 2.17 308.185883 26.905001 END IONS BEGIN IONS TITLE=CCMSLIB00010150558 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150558 SCANS=20834 41.038605 0.61 42.033867 0.498 43.017872 0.671 43.054169 0.487 45.033539 0.443 47.776791 0.189 51.022957 2.209 53.038605 1.196 55.017876 0.702 55.033516 0.227 55.054241 1.392 56.049519 6.712 57.069996 0.358 63.022923 0.411 65.038559 2.593 66.046356 0.291 67.05407 0.588 68.049416 0.89 69.069801 0.506 71.085403 0.505 75.022942 0.18 76.030777 0.236 77.038528 1.861 78.046364 3.243 79.054184 9.572 81.033401 0.273 81.069763 4.921 83.085739 0.349 84.959534 0.365 89.038528 1.66 90.046364 1.948 91.054192 19.150999 92.025673 0.237 92.062004 0.641 93.069817 2.232 94.04129 0.53 95.049103 14.074 96.056984 0.171 102.046356 3.233 103.054192 7.206 104.049423 0.269 104.062019 2.006 105.03347 1.041 105.044701 1.869 105.069847 9.473 106.041275 0.184 107.049126 8.309 107.085556 0.44 108.056976 0.245 109.064857 0.441 112.111984 3.337 115.054184 17.559 116.062019 3.376 117.057259 1.377 117.069839 15.851 117.071884 0.181 118.041275 2.556 118.065071 1.909 118.077682 0.177 119.049126 6.874 119.072952 0.397 119.085533 0.843 120.056938 2.915 121.064774 11.232 122.03624 0.188 122.072632 2.294 123.044159 0.169 123.080414 0.222 126.046326 0.366 126.127586 0.565 127.054176 0.656 128.062027 2.23 129.033417 0.438 129.044617 0.275 129.057281 0.271 129.069839 4.272 130.04129 1.137 130.065094 1.269 130.077713 0.874 131.049149 3.273 131.072952 2.651 131.085495 1.365 132.044418 0.178 132.056946 0.853 132.08075 0.269 133.05217 0.633 133.064774 7.319 134.036087 0.733 134.060059 0.247 134.072617 8.052 135.044067 9.03 135.08046 2.121 136.052048 0.187 137.059708 1.547 137.096054 0.179 139.054199 0.176 143.049194 0.415 143.060364 0.303 143.085526 0.249 144.056946 5.765 144.080795 0.338 145.052231 0.464 145.064774 19.007 145.068283 0.171 146.036072 0.319 146.060028 2.139 146.072647 4.648 146.096527 0.302 147.044037 0.674 147.067871 1.977 147.08046 3.501 148.05188 0.374 148.075668 2.569 148.088486 0.609 149.059753 3.923 149.096161 0.315 149.702072 0.229 149.70961 0.341 149.713928 0.51 149.7164 0.723 149.724503 0.319 149.733292 0.162 150.053726 0.373 150.067535 16.375999 151.039017 1.039 151.075394 1.132 155.060333 0.663 157.06488 0.957 158.060165 0.213 158.072662 1.198 159.044022 0.737 159.067886 0.977 159.08049 8.164 159.104172 0.157 160.051971 0.352 160.073639 0.352 160.075745 3.141 160.079803 0.188 160.088287 35.326 161.047134 0.26 161.059753 9.092 161.083527 1.05 161.096161 1.751 162.067657 1.184 162.091461 0.941 163.063019 0.178 163.07547 1.286 163.111847 0.176 164.083282 5.752 165.075089 0.355 165.09108 79.494003 165.09935 0.532 165.101746 0.165 166.065247 0.189 167.073059 0.163 171.080658 0.253 172.07576 0.271 172.08844 1.727 173.059891 0.899 173.083755 0.213 173.522339 0.394 173.524689 0.502 173.532028 0.355 174.055084 0.899 174.067978 0.899 174.091583 2.828 175.062958 0.642 175.075516 2.167 175.099518 0.211 176.07074 5.309 176.083328 24.992001 176.107208 0.325 177.078506 2.191 177.091202 9.98 178.099045 1.461 179.106888 3.398 187.098907 0.665 188.070724 0.312 188.083359 3.768 188.107025 1.323 189.05481 0.502 189.078583 0.309 189.091278 1.94 189.114899 3.554 190.086365 11.315 190.122589 0.186 191.094116 0.865 191.106705 99.130997 191.114746 0.452 191.116882 0.522 191.12204 0.772 192.065567 0.41 192.101959 14.371 201.091385 0.492 203.070663 0.248 203.106796 4.148 204.078308 0.24 204.080536 0.315 204.102097 1.597 205.109909 7.574 206.117706 1.52 218.118118 0.491 219.101883 8.904 220.120956 0.668 220.133453 100.0 220.139923 0.19 220.146301 0.62 220.149673 0.319 220.183411 0.316 274.180695 0.402 276.196381 3.423 318.11911 0.479 318.172302 0.735 318.206818 59.210999 END IONS BEGIN IONS TITLE=CCMSLIB00010150559 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150559 SCANS=20835 41.038605 1.03 42.033852 0.84 43.017853 1.133 43.054169 0.823 55.017872 1.185 55.054199 2.352 56.0494 2.789 57.069996 0.605 67.05407 0.993 68.049355 1.503 69.069801 0.855 71.085403 0.852 79.0541 3.786 81.069763 8.311 83.085739 0.59 84.959534 0.616 91.054199 2.413 93.069489 0.615 103.054176 1.943 105.069801 7.254 107.049156 1.5 109.064919 0.575 112.111984 5.635 115.054459 0.759 116.062256 0.636 117.069847 1.893 118.041328 0.913 119.048981 0.979 120.056847 0.898 121.064743 7.138 122.072723 0.665 126.127586 0.954 128.062042 0.948 129.069748 2.7 130.07782 0.606 131.049332 0.605 131.085388 2.305 133.064728 5.351 134.035934 1.238 134.072647 3.343 135.043961 2.343 135.080414 2.808 137.059662 1.903 144.057037 2.45 145.064835 4.996 146.072754 4.227 147.080566 2.781 148.075745 1.216 148.089081 0.664 149.059753 2.832 150.053726 0.631 150.067535 18.775999 151.075394 1.766 157.065002 0.744 158.072662 2.023 159.080719 6.151 160.073639 0.595 160.088318 50.644001 161.059906 3.464 161.083405 1.181 161.096329 2.958 162.067719 0.911 162.091736 0.687 163.075531 1.33 164.083328 4.13 165.075089 0.6 165.09111 55.424999 172.08847 2.916 173.059906 1.518 173.521988 0.579 173.525253 0.847 173.532028 0.6 174.068115 1.519 174.091644 3.558 175.075516 1.227 176.07016 1.045 176.083481 26.917 177.077835 1.34 177.0914 8.631 178.099213 0.918 179.106918 5.739 187.09816 0.588 188.083405 6.363 188.106949 2.234 189.091309 3.276 189.114914 6.002 190.086487 9.974 191.106766 71.695999 191.12204 1.303 192.102081 10.757 201.091385 0.831 203.106735 7.006 204.080536 0.532 204.102173 2.062 205.10997 7.758 206.117874 1.443 218.11821 0.83 219.101913 6.059 220.133499 67.209 220.183411 0.534 274.180695 0.679 276.196381 5.781 318.11911 0.808 318.172302 1.241 318.206818 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150560 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150560 SCANS=20836 41.038605 2.035 42.033852 1.66 43.01783 2.237 43.054169 1.625 55.017845 2.34 55.054173 4.643 56.049385 5.507 57.069996 1.194 67.0541 1.96 68.049324 2.967 69.069717 1.687 71.085388 1.235 79.054054 7.475 81.06974 14.859 84.959549 1.174 91.054199 4.765 93.069489 1.214 103.0541 3.837 105.069794 14.324 107.049156 2.961 109.064919 1.136 112.111984 10.528 115.054459 1.499 116.062256 1.255 117.069847 3.739 118.041328 1.803 119.048981 1.934 120.056847 1.774 121.064735 14.095 122.072723 1.312 128.062042 1.872 129.069748 5.332 130.07782 1.196 131.049332 1.195 131.085526 4.552 133.064713 10.566 134.035934 2.445 134.072647 6.601 135.043961 4.627 135.080429 5.544 137.059692 3.757 144.057037 4.838 145.06485 9.866 146.072739 8.346 147.080536 5.492 148.075745 2.401 148.089081 1.312 149.05983 5.592 150.053726 1.245 150.067551 37.074001 151.075424 3.487 157.065002 1.469 158.072662 3.995 159.080704 12.146 160.073639 1.175 160.088333 100.0 161.059906 6.84 161.083405 2.332 161.096344 5.84 162.067719 1.799 162.091736 1.356 163.075531 2.626 164.083298 8.155 165.091217 59.216999 172.088501 5.758 173.059906 2.997 173.521988 1.144 173.532028 1.185 174.068085 2.998 174.091629 7.026 175.075638 2.422 176.07016 2.063 176.083542 53.148998 177.077835 2.646 177.091553 11.332 178.099304 1.813 179.107101 5.821 187.09816 1.161 188.083527 10.488 188.107086 4.412 189.09169 2.93 189.115143 8.968 190.086517 19.695 191.106903 81.863998 192.102158 15.104 203.10672 3.494 204.102097 4.071 205.110077 9.058 206.117691 1.174 219.102097 2.333 220.133759 15.978 274.180969 1.155 276.197235 1.307 END IONS BEGIN IONS TITLE=CCMSLIB00010150561 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150561 SCANS=20837 165.090988 9.014 189.091003 1.02 191.106644 1.45 192.102493 1.231 219.102127 2.103 220.13356 30.389999 276.196442 1.978 318.11911 0.808 318.172302 1.241 318.206879 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150562 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150562 SCANS=20838 43.017899 0.844 55.017914 0.948 55.054253 1.645 56.049438 1.679 67.054024 0.991 68.049385 1.946 69.069893 1.113 71.085419 1.189 79.054283 1.272 81.069786 11.592 83.085739 0.822 84.959518 0.86 103.054413 0.93 105.069824 3.248 112.111992 7.86 121.064758 2.483 126.127586 1.33 131.085052 1.174 133.064743 2.866 134.072601 1.583 135.080368 1.688 137.05957 0.991 145.064774 1.079 146.072861 1.104 147.080688 0.856 149.059586 1.81 150.067505 15.977 151.075333 1.051 159.08075 2.288 160.088226 23.906 161.096298 2.135 164.083359 3.745 165.075089 0.837 165.091064 77.305 172.08844 3.727 173.525253 1.182 174.068161 1.469 174.091675 2.057 175.075317 1.105 176.083344 16.261999 177.091293 12.039 178.099091 0.903 179.106812 8.005 188.083313 8.875 188.106796 2.475 189.091232 4.57 189.114746 8.372 190.086441 6.822 191.106689 100.0 191.12204 1.818 192.10199 15.004 201.091385 1.16 203.106735 9.772 204.080536 0.742 204.102295 1.939 205.109909 10.821 206.11795 2.013 218.11821 1.157 219.101807 8.451 220.133423 93.740997 220.183411 0.745 274.180481 0.948 276.196259 8.063 318.206268 12.531 END IONS BEGIN IONS TITLE=CCMSLIB00010150563 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150563 SCANS=20839 41.038605 2.035 42.033852 1.66 43.017838 2.237 43.054169 1.625 55.017845 2.34 55.054184 4.643 56.049408 5.507 57.069996 1.194 67.054169 1.96 68.049324 2.967 69.069733 1.614 71.085388 1.235 79.054085 7.475 81.069756 14.859 91.054199 4.765 93.069489 1.214 103.054153 3.837 105.069786 14.324 107.049156 2.961 109.064919 1.136 112.112 10.528 115.054459 1.499 116.062256 1.255 117.069847 3.739 118.041328 1.803 119.048981 1.934 120.056847 1.774 121.064751 14.095 122.072723 1.312 128.062042 1.872 129.069748 5.332 130.07782 1.196 131.049332 1.195 131.08548 4.552 133.064789 10.566 134.035934 2.445 134.072647 6.601 135.044022 4.627 135.080414 5.544 137.059692 3.757 144.057083 4.838 145.064865 9.866 146.072693 8.346 147.080643 5.492 148.075638 2.401 148.089081 1.312 149.05986 5.592 150.053726 1.245 150.067566 37.074001 151.075424 3.487 157.065002 1.469 158.072662 3.995 159.080719 12.146 160.088348 100.0 161.059891 6.84 161.083405 2.332 161.09642 5.84 162.067719 1.799 162.091736 1.356 163.075531 2.626 164.083298 8.155 165.091232 59.216999 172.088516 5.758 173.059906 2.997 173.532028 1.185 174.068085 2.998 174.091568 7.026 175.075638 2.422 176.083527 53.148998 177.07782 2.646 177.091522 11.332 178.099304 1.813 179.107117 5.821 187.09816 1.161 188.083527 10.488 188.107025 4.412 189.09169 2.93 189.115219 8.968 190.086533 19.695 191.106903 81.863998 192.102142 15.104 203.10672 3.494 204.102295 4.071 205.110123 9.058 206.117691 1.174 219.102097 2.333 220.133789 15.978 274.180969 1.155 276.197235 1.307 END IONS BEGIN IONS TITLE=CCMSLIB00010150564 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150564 SCANS=20840 165.091034 9.014 189.091003 1.02 191.106796 1.45 192.102951 1.231 219.10228 2.103 220.133652 30.389999 276.196838 1.978 318.11911 0.808 318.172302 1.241 318.207184 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150565 PEPMASS=318.206 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=MCE-DRUG NAME=(+)-Tetrabenazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 INCHIAUX=MKJIEFSOBYUXJB-GDBMZVCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150565 SCANS=20841 43.017899 0.844 55.017914 0.948 55.054253 1.645 56.049438 1.679 67.054024 0.991 68.049385 1.946 69.069893 1.113 71.085419 1.189 79.054283 1.272 81.069794 11.592 83.085739 0.822 103.054413 0.93 105.069855 3.248 112.111992 7.86 121.064758 2.483 126.127586 1.33 131.085052 1.174 133.064697 2.866 134.072601 1.583 135.080368 1.688 137.05957 0.991 145.064774 1.079 146.072861 1.104 147.080688 0.856 149.059586 1.81 150.067505 15.977 151.075333 1.051 159.08075 2.288 160.088211 23.906 161.096298 2.135 164.083328 3.745 165.091034 77.305 172.08847 3.727 174.068161 1.469 174.091675 2.057 175.075317 1.105 176.083313 16.261999 177.091217 12.039 178.099091 0.903 179.106842 8.005 188.083252 8.875 188.106796 2.475 189.09111 4.57 189.114746 8.372 190.086426 6.228 191.106674 100.0 191.12204 1.818 192.101959 15.004 201.091385 1.16 203.106674 9.772 204.080536 0.742 204.102295 1.939 205.109894 10.821 206.117783 2.013 218.11821 1.157 219.101791 8.451 220.133408 93.740997 220.183411 0.745 274.180481 0.948 276.196106 8.063 318.206146 12.531 END IONS BEGIN IONS TITLE=CCMSLIB00010150566 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150566 SCANS=20842 40.229813 0.811 40.231876 0.829 41.038639 0.503 43.01778 6.98 45.033413 1.4 50.015144 0.334 51.022945 13.596 53.038559 1.278 55.017727 2.075 63.022884 1.9 65.038528 34.993999 72.98391 0.718 73.028168 1.246 74.015053 0.986 75.02285 11.523 76.018158 0.758 76.030693 0.468 77.038483 4.33 79.021271 0.721 79.0541 2.709 81.033272 1.405 86.014977 0.403 87.022842 1.245 89.038483 0.489 90.046394 0.489 91.054138 55.515999 91.057327 0.561 92.025406 1.697 92.061958 2.713 93.069748 8.043 94.041145 2.37 95.049049 19.0 98.014931 0.514 98.999512 3.625 102.04631 0.416 103.054031 18.775 105.033401 0.348 105.044617 2.966 107.049011 1.937 109.028572 0.791 109.065117 0.627 110.014954 0.292 111.022804 0.517 111.043732 0.705 111.99482 0.553 114.033714 0.343 114.046364 0.457 119.049072 40.851002 119.059113 0.622 120.020172 0.776 120.056892 6.62 121.028084 0.955 121.064651 22.468 122.999657 0.347 126.04631 0.985 126.994469 1.434 127.041504 0.404 128.049393 0.625 128.062042 0.48 130.005417 0.347 133.052292 0.374 134.060043 0.604 137.023392 0.886 137.038605 0.675 137.059662 0.458 138.010452 1.157 138.046387 2.884 139.054108 0.847 139.9897 6.153 140.049469 3.05 141.057159 0.307 145.005219 0.41 146.059952 0.498 147.044098 0.435 147.055344 0.421 149.015244 2.31 149.703781 0.311 149.710403 0.303 149.712234 0.577 149.715393 1.72 149.717773 1.52 149.720673 0.412 150.010452 1.327 152.049408 0.854 152.062012 0.698 152.997406 0.893 153.057251 7.474 153.069931 0.472 154.005371 1.688 154.065063 2.079 155.049057 0.317 156.05687 0.963 157.052216 0.304 162.010529 1.265 164.0495 21.139999 165.057373 14.67 166.005478 3.029 166.065125 1.359 167.073059 0.637 167.98468 4.967 168.080795 0.752 169.052246 0.438 169.064926 0.437 170.000381 0.317 170.059998 1.158 173.015396 5.509 173.516388 0.626 173.521683 0.804 173.524536 0.966 173.530716 0.667 174.010635 7.507 178.005585 0.76 178.065231 0.993 179.073029 1.335 180.021088 0.834 180.044632 0.449 180.055801 0.32 180.080933 4.538 181.052322 1.775 181.08873 3.247 182.060135 2.504 183.067978 7.177 188.026291 3.452 190.005417 0.586 190.065262 0.447 191.072983 0.899 192.020798 0.402 194.00032 0.397 194.060135 2.066 194.093658 2.206 196.07576 0.939 197.083694 0.909 199.030899 0.572 200.026276 6.437 201.034088 3.308 202.018021 0.871 203.013336 1.254 204.02124 1.086 206.060043 0.967 207.068069 2.156 208.07579 1.845 209.047409 3.667 209.083694 6.693 214.042175 1.233 215.025894 0.411 215.049881 0.599 216.021332 4.661 216.057693 1.603 217.029297 3.647 218.036972 1.07 224.070679 0.3 225.078506 0.959 228.021286 0.394 229.029114 2.201 232.016342 0.383 232.052719 2.787 235.003235 0.312 238.05014 7.143 241.029068 2.224 242.036972 5.755 243.044891 0.57 244.016129 8.253 244.019592 0.745 244.052521 36.362 245.02388 1.556 246.031693 1.145 246.11235 0.772 252.065948 0.315 253.073212 0.307 259.003113 1.819 260.047394 19.728001 261.01889 2.207 262.02655 2.693 270.031891 5.933 273.017883 0.708 288.012665 1.292 288.042603 100.0 334.047913 1.824 362.025757 0.74 362.078857 46.658001 362.189911 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010150567 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150567 SCANS=20843 40.229813 0.811 40.231876 0.829 43.017761 6.98 45.033413 1.4 51.022842 0.737 53.038475 0.907 55.017704 2.075 65.038391 9.974 73.028168 1.246 75.022636 1.172 77.038391 2.683 79.021271 0.721 79.054001 2.709 81.033272 1.405 91.053986 39.597 92.025406 1.697 92.061836 2.098 93.069679 8.043 94.041145 2.37 95.048889 8.306 98.999405 1.564 103.054016 18.775 105.044418 1.172 107.048904 1.937 109.028572 0.791 109.065117 0.627 111.043732 0.705 119.04892 15.825 119.059113 0.622 120.020172 0.776 120.056824 5.315 121.028084 0.955 121.064613 22.468 126.994431 0.863 137.023392 0.886 139.989685 6.153 152.997406 0.893 154.005402 1.287 154.065033 1.004 164.049545 2.372 165.057434 4.614 166.005478 1.7 167.984604 4.116 173.015762 0.732 173.516388 0.626 173.521286 0.804 173.525726 0.844 173.530716 0.667 174.010773 1.177 180.08136 1.933 181.052414 0.652 181.088867 1.346 182.060135 2.504 183.068039 3.617 188.026474 1.828 194.060242 1.156 194.093658 2.206 196.075745 0.93 197.083908 0.771 200.026337 2.67 201.034195 1.28 204.021317 0.782 207.06813 1.535 208.075272 0.682 209.047668 1.587 209.083878 3.425 214.04248 0.789 216.021393 2.54 217.029709 2.543 218.037018 1.07 229.029099 0.979 232.05307 2.19 238.050201 7.143 241.029129 1.153 242.037201 3.806 244.016159 3.783 244.019592 0.745 244.052734 13.55 245.023804 0.889 246.031647 0.748 246.11235 0.772 259.003021 0.642 260.047699 8.443 261.019104 1.837 262.02655 2.693 270.031952 4.421 273.017883 0.708 288.012665 1.292 288.042694 100.0 334.047913 1.824 362.025757 0.74 362.078857 46.658001 362.189911 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010150568 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150568 SCANS=20844 43.017761 17.628 45.033413 3.536 51.022842 1.86 53.038475 2.291 55.017704 5.242 65.038391 25.188 73.028198 3.146 75.022636 2.959 77.038391 6.776 79.021271 1.821 79.054001 6.841 81.033272 3.549 91.053986 100.0 92.025406 4.286 92.061836 5.298 93.069672 20.311001 94.041077 5.985 95.048897 20.978001 98.999405 3.951 103.054024 47.416 105.044418 2.961 107.048904 4.891 109.028572 1.997 109.065117 1.585 111.043732 1.781 119.048943 34.860001 119.059113 1.57 120.020172 1.958 120.056816 13.422 121.028084 2.412 121.064629 56.742001 126.994431 2.178 137.023392 2.236 139.989685 15.539 152.997406 2.256 154.005402 3.251 154.065033 2.535 164.049545 5.989 165.057434 11.653 166.005478 4.294 167.984756 10.394 173.015762 1.849 173.516388 1.582 173.530716 1.685 174.010773 2.973 180.08136 4.881 181.052414 1.647 181.088867 3.4 182.060135 6.324 183.068039 9.135 188.026474 4.617 194.060242 2.919 196.075745 2.348 197.083908 1.947 200.026337 6.743 201.034195 3.234 204.021317 1.975 207.06813 3.877 208.075272 1.724 209.047668 4.007 209.08403 5.209 214.04248 1.994 216.021393 6.416 217.029709 6.422 218.037018 2.701 229.028839 2.091 232.052811 5.53 238.050247 4.443 241.029129 2.912 242.037323 9.612 244.016159 9.553 244.05275 6.003 245.023804 2.245 246.11235 1.95 260.047913 5.533 261.019745 2.157 270.032166 1.593 END IONS BEGIN IONS TITLE=CCMSLIB00010150569 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150569 SCANS=20845 43.017765 0.975 73.028122 0.841 91.053993 3.833 93.069725 0.942 94.041351 0.735 95.048813 0.947 103.053947 2.338 119.048912 15.825 120.056847 2.648 121.064598 15.128 167.984726 3.235 173.52626 0.824 194.093811 1.9 209.083878 3.425 229.029327 0.979 232.053696 0.938 238.050262 7.143 242.036911 1.502 244.019592 0.745 244.052826 13.55 246.031647 0.748 259.003021 0.642 260.047729 8.443 261.019165 1.837 262.02652 2.693 270.032074 4.421 273.017883 0.708 288.012665 1.292 288.04303 100.0 334.048248 1.824 362.079895 5.581 END IONS BEGIN IONS TITLE=CCMSLIB00010150570 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150570 SCANS=20846 40.229813 0.848 40.231876 0.868 119.048828 2.008 121.064545 2.986 167.98317 0.729 173.521286 0.842 173.525192 0.883 194.093521 2.309 209.083527 0.848 238.049896 2.208 244.052414 4.953 260.04715 1.36 261.018219 0.789 262.026611 0.933 270.031342 1.186 288.042358 100.0 334.047424 1.34 362.025757 0.775 362.078735 48.834 362.189911 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010150571 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150571 SCANS=20847 43.017773 17.628 45.033428 3.536 51.022842 1.86 53.038475 2.291 55.017704 5.242 65.038414 25.188 73.028198 3.146 75.022636 2.959 77.038437 6.776 79.054008 6.841 81.033272 3.549 91.054008 100.0 92.025391 4.286 92.06189 5.298 93.069702 20.311001 94.041107 5.985 95.048912 20.978001 98.99939 3.951 103.054062 47.416 105.044548 2.961 107.048988 4.891 109.028572 1.997 109.065117 1.585 111.043732 1.781 119.048988 34.860001 119.059113 1.57 120.020172 1.958 120.056831 13.422 121.028084 2.412 121.064674 56.742001 126.994431 2.178 137.023392 2.236 139.989685 15.539 152.997406 2.256 154.005402 3.251 154.065033 2.535 164.049591 5.989 165.057419 11.653 166.0056 4.294 167.984802 10.394 173.015762 1.849 173.516388 1.582 174.010773 2.973 180.08136 4.881 181.052414 1.647 181.088974 3.4 182.06015 6.324 183.068222 9.135 188.02652 4.617 194.060242 2.919 196.075745 2.348 197.083908 1.947 200.026291 6.743 201.034195 3.234 204.021317 1.975 207.06813 3.877 208.075272 1.724 209.047592 4.007 209.084091 5.209 214.04248 1.994 216.021423 6.416 217.029724 6.422 218.037018 2.701 229.028839 2.091 232.052826 5.53 238.050613 4.443 241.029129 2.912 242.037445 9.612 244.016235 9.553 244.052734 6.003 245.023804 2.245 246.11235 1.95 260.047913 5.533 261.019745 2.157 270.031921 1.593 END IONS BEGIN IONS TITLE=CCMSLIB00010150572 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150572 SCANS=20848 43.017765 0.975 73.028122 0.841 91.054016 3.833 93.069725 0.942 94.041351 0.735 95.048813 0.947 103.054039 2.338 119.048965 15.825 120.056877 2.648 121.064651 15.128 167.984726 3.235 173.52626 0.824 194.093811 1.9 209.084 3.425 229.029327 0.979 232.053696 0.938 238.050308 7.143 242.036911 1.502 244.019592 0.745 244.052872 13.55 246.031647 0.748 259.003021 0.642 260.047852 8.443 261.019165 1.837 262.026855 2.693 270.032196 4.421 273.017883 0.708 288.012665 1.292 288.043121 100.0 334.048248 1.824 362.08017 5.581 END IONS BEGIN IONS TITLE=CCMSLIB00010150573 PEPMASS=362.079 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=MCE-DRUG NAME=Fenoxaprop-P-ethyl [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1 INCHI=InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=PQKBPHSEKWERTG-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150573 SCANS=20849 40.229813 0.848 40.231876 0.868 119.048836 2.008 121.064499 2.986 167.98317 0.729 173.521286 0.842 194.09346 2.309 209.083527 0.848 238.05011 2.208 244.052261 4.953 260.04715 1.36 261.018219 0.789 262.026611 0.933 270.031342 1.186 288.042267 100.0 334.047424 1.34 362.025757 0.775 362.078705 48.834 362.189911 0.829 END IONS BEGIN IONS TITLE=CCMSLIB00010150574 PEPMASS=218.139 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=MCE-DRUG NAME=Propionylcarnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 INCHIAUX=UFAHZIUFPNSHSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150574 SCANS=20850 41.038639 0.074 42.033916 0.817 43.017818 0.126 44.049507 0.633 45.057285 0.133 53.013332 0.181 57.03344 9.014 57.038506 0.173 57.934681 0.102 58.065128 2.726 59.07296 1.133 60.08075 11.214 60.084015 0.189 60.086273 0.161 61.92783 0.034 68.049492 0.035 70.065132 0.044 75.044067 0.116 84.080765 5.847 84.083115 0.088 85.022003 0.128 85.028313 100.0 85.030785 0.263 85.033615 1.53 85.037659 1.482 85.040161 0.963 85.043846 0.382 85.047256 0.207 85.050392 0.076 85.054245 0.085 97.007256 0.069 98.096474 0.047 103.039154 0.069 129.078476 0.589 144.095352 0.057 144.102005 8.538 144.107285 0.056 149.715118 0.102 153.959549 0.109 158.014404 0.034 159.034378 0.081 159.065353 12.244 218.089645 0.111 218.139145 18.716999 218.178055 0.099 218.188599 0.112 END IONS BEGIN IONS TITLE=CCMSLIB00010150575 PEPMASS=218.139 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=MCE-DRUG NAME=Propionylcarnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 INCHIAUX=UFAHZIUFPNSHSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150575 SCANS=20851 41.038601 0.074 43.017818 0.126 44.049496 0.633 45.057285 0.133 53.013332 0.181 57.033421 9.014 57.038506 0.173 57.934681 0.102 58.065037 1.179 59.072876 0.517 60.08075 11.214 60.084015 0.189 60.086273 0.161 75.044067 0.116 84.080673 2.018 85.022003 0.128 85.02829 100.0 85.033615 1.53 85.037659 1.482 85.040161 0.963 85.043846 0.382 85.047256 0.207 85.050392 0.076 85.054245 0.085 97.007256 0.069 103.039154 0.069 129.078461 0.292 144.102081 2.327 153.959549 0.109 159.034378 0.081 159.065353 12.244 218.089645 0.111 218.139145 18.716999 218.178055 0.099 218.188599 0.112 END IONS BEGIN IONS TITLE=CCMSLIB00010150576 PEPMASS=218.139 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=MCE-DRUG NAME=Propionylcarnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 INCHIAUX=UFAHZIUFPNSHSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150576 SCANS=20852 41.038601 0.103 43.017818 0.175 44.049477 0.881 45.057285 0.185 53.013332 0.252 57.033405 12.541 57.036842 0.216 57.038506 0.241 57.934681 0.142 58.065029 1.64 59.072865 0.719 60.080681 7.081 60.084061 0.143 75.044067 0.161 84.080673 2.807 85.022003 0.178 85.028236 100.0 85.03373 1.595 85.037598 1.44 85.040062 0.939 85.043854 0.389 85.047157 0.204 97.007256 0.096 103.039154 0.096 129.078491 0.407 144.102036 0.485 END IONS BEGIN IONS TITLE=CCMSLIB00010150577 PEPMASS=218.139 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=MCE-DRUG NAME=Propionylcarnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 INCHIAUX=UFAHZIUFPNSHSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150577 SCANS=20853 44.049496 0.221 57.033451 1.788 58.065063 0.283 59.072926 0.115 60.080704 9.325 60.084194 0.189 60.086201 0.161 60.087833 0.101 85.028259 100.0 85.033783 1.53 85.037628 1.482 85.040131 0.963 85.043633 0.382 85.047272 0.207 85.054245 0.085 129.078415 0.166 144.102112 2.327 153.959442 0.102 159.065506 3.123 218.139542 2.282 END IONS BEGIN IONS TITLE=CCMSLIB00010150578 PEPMASS=218.139 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=MCE-DRUG NAME=Propionylcarnitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 INCHIAUX=UFAHZIUFPNSHSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150578 SCANS=20854 44.04961 0.16 57.033573 0.894 60.080814 15.219 60.083809 0.25 60.086388 0.137 60.08783 0.109 85.028381 100.0 85.033287 1.659 85.037811 0.903 85.040337 0.685 85.044159 0.348 85.04734 0.182 85.050392 0.103 144.102036 2.71 153.959641 0.148 159.034378 0.11 159.065323 16.615999 218.089645 0.151 218.139099 25.402 218.178055 0.134 218.188599 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010150579 PEPMASS=292.104 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=MCE-DRUG NAME=TOYOCAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=XOKJUSAYZUAMGJ-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150579 SCANS=20855 40.015755 0.25 40.018261 0.175 43.017803 0.369 43.029167 0.1 45.033432 0.256 52.01823 1.642 53.002251 0.216 55.017799 0.707 55.029125 0.134 55.934444 0.327 56.964882 0.066 57.033379 1.021 57.934826 0.07 59.930248 0.083 61.010616 0.732 61.028191 0.147 62.002586 0.069 62.018524 0.117 62.989925 0.148 64.018196 11.744 65.013443 0.34 67.029076 0.071 68.036911 0.064 69.033302 0.395 71.012558 0.298 72.937119 0.809 73.02829 0.25 77.013435 0.432 79.029083 3.106 79.031128 0.062 80.0131 0.345 82.028725 0.126 85.028229 0.344 87.906525 0.062 89.013435 12.834 89.015938 0.267 90.90329 0.239 90.947639 0.258 91.029083 0.585 94.900703 0.06 100.914284 0.127 105.917 0.09 106.037941 0.055 106.039986 6.184 106.042892 0.104 107.024025 3.539 115.038879 0.225 116.024353 1.984 118.040039 0.743 118.924835 0.954 121.913071 0.06 124.935097 0.119 132.043213 0.058 133.050873 5.605 133.053391 0.059 133.94838 0.235 134.035019 0.318 136.935471 0.17 137.927933 0.143 138.935806 0.054 139.923523 0.171 140.93132 0.069 143.024765 0.053 143.028503 0.185 143.035294 29.943001 143.037949 0.103 143.041351 0.313 143.0439 0.088 149.715378 0.236 149.717377 0.17 151.958908 0.523 152.951431 0.099 153.893799 0.212 154.94693 0.121 157.890167 0.076 159.05423 0.055 160.030701 0.242 160.049438 0.133 160.051819 0.284 160.054077 0.603 160.06192 100.0 160.069748 0.797 160.072067 0.176 160.074203 0.109 160.093521 0.273 161.045959 4.206 168.917343 0.137 171.904495 0.09 171.915573 0.146 172.91394 0.595 173.520905 0.13 173.524338 0.138 173.526337 0.157 186.92778 0.073 189.926132 0.11 190.924515 0.354 213.915436 0.892 231.926163 0.312 250.928635 0.295 292.104919 2.419 END IONS BEGIN IONS TITLE=CCMSLIB00010150580 PEPMASS=292.104 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=MCE-DRUG NAME=TOYOCAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=XOKJUSAYZUAMGJ-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150580 SCANS=20856 40.016113 0.304 43.017788 0.959 45.033432 0.666 55.017708 1.837 57.033363 2.652 61.010494 0.964 61.028191 0.381 69.033287 1.027 71.012558 0.774 72.937042 0.337 73.028282 0.65 85.028229 0.892 90.947563 0.671 106.039688 0.665 115.038879 0.584 118.040077 0.366 118.924675 0.406 124.935097 0.308 133.050446 2.653 133.948441 0.443 143.0354 5.347 149.716751 0.406 151.958878 1.358 160.030701 0.629 160.061951 100.0 160.093521 0.708 161.046097 3.269 172.914246 0.677 173.520905 0.337 173.527222 0.407 190.924591 0.918 213.915436 2.318 231.926163 0.811 250.928635 0.766 292.104919 6.284 END IONS BEGIN IONS TITLE=CCMSLIB00010150581 PEPMASS=292.104 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=MCE-DRUG NAME=TOYOCAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=XOKJUSAYZUAMGJ-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150581 SCANS=20857 40.016113 0.304 57.033211 0.543 73.028183 0.362 85.028229 0.531 115.038818 0.584 133.049484 0.735 133.94841 0.443 149.716751 0.406 151.958832 1.358 160.030609 0.522 160.061829 100.0 160.09343 0.708 172.914413 0.453 173.527222 0.407 190.924347 0.918 213.915482 0.942 231.926025 0.811 292.105499 1.685 END IONS BEGIN IONS TITLE=CCMSLIB00010150582 PEPMASS=292.104 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=MCE-DRUG NAME=TOYOCAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=XOKJUSAYZUAMGJ-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150582 SCANS=20858 43.017788 1.129 45.033432 0.784 55.017708 2.161 57.033352 3.121 61.010494 1.135 61.028191 0.448 69.033287 1.209 71.012558 0.911 72.937042 0.396 73.028183 0.765 85.028229 1.05 90.947563 0.789 106.039688 0.783 118.040077 0.43 118.924675 0.478 124.935097 0.363 133.050919 3.123 143.0354 6.293 160.030609 0.59 160.061996 100.0 160.093506 0.641 161.046097 3.848 END IONS BEGIN IONS TITLE=CCMSLIB00010150583 PEPMASS=292.104 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=MCE-DRUG NAME=TOYOCAMYCIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=XOKJUSAYZUAMGJ-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150583 SCANS=20859 57.033627 0.473 73.028587 0.333 115.038971 0.419 133.049667 0.754 133.948486 0.312 151.958984 0.713 160.030869 0.662 160.062042 100.0 160.093613 0.707 172.914139 0.711 173.520905 0.355 190.925095 0.475 213.915421 2.437 231.926483 0.381 250.928635 0.806 292.104767 6.607 END IONS BEGIN IONS TITLE=CCMSLIB00010150584 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150584 SCANS=20860 40.018291 0.108 41.026115 0.363 41.038719 0.27 42.033958 0.357 43.017937 0.048 44.01326 0.063 44.517529 0.048 50.015182 0.161 50.269222 0.196 51.023026 0.198 52.018265 0.581 52.03083 0.106 52.448444 0.043 53.002365 0.084 53.013527 0.056 53.026077 0.485 53.038673 2.821 53.99754 0.033 54.021351 0.421 54.033897 0.293 54.046478 1.529 54.769951 0.143 54.772327 0.232 55.017986 0.047 55.029125 4.018 55.054329 4.287 56.013145 0.848 56.049572 0.075 57.01355 0.043 63.02298 0.191 64.018227 0.087 65.013489 5.471 65.015503 0.045 65.026031 0.089 65.038643 8.818 65.04068 0.062 66.021317 1.085 66.033882 0.152 66.046463 0.143 67.00531 0.115 67.029129 0.527 67.041695 0.841 67.054283 0.12 68.013145 4.047 68.036942 0.067 68.049545 0.239 69.0084 0.582 69.044785 0.052 69.057465 0.082 69.992401 0.066 70.028847 0.035 70.065216 0.183 76.018196 0.228 77.013512 0.064 77.026016 1.786 77.038635 0.213 78.021301 0.043 78.033875 1.084 78.046509 0.042 79.029137 0.947 79.041695 0.322 79.054268 0.051 80.013214 0.082 80.03698 0.376 80.044312 0.065 80.049522 22.753 80.05175 0.517 80.05397 0.065 81.032227 3.757 81.034401 0.072 81.044815 0.127 81.05294 0.063 81.057365 2.635 81.059502 0.055 82.028816 0.17 82.040009 0.528 82.059967 0.057 82.065201 1.925 83.024017 0.86 83.029144 0.243 84.080879 0.098 85.039696 0.573 89.038643 0.063 90.033897 0.524 91.029182 0.045 91.041733 0.132 92.02449 0.095 92.036957 1.549 92.049561 1.009 93.008438 7.13 93.011353 0.128 93.032257 0.071 93.044807 0.23 93.057419 0.18 94.028809 0.268 94.040062 0.252 94.05262 0.044 94.065254 0.354 95.024071 0.957 95.036652 0.077 95.049225 0.177 95.060417 0.082 96.044449 0.574 97.039726 0.197 102.033951 0.143 103.02916 0.217 103.041664 0.051 104.036957 5.901 104.040436 0.093 104.049538 0.778 105.020981 0.185 105.032356 0.033 105.044815 3.235 105.057365 0.118 106.028854 0.073 106.040062 0.417 106.05265 0.264 106.0653 0.07 107.024094 0.51 107.029129 1.083 107.047897 0.225 107.060455 1.061 108.019302 0.043 108.024406 0.071 108.031929 0.135 108.043167 0.659 108.068298 0.042 109.027191 0.174 109.039673 0.037 109.044815 0.07 109.050949 0.034 110.034958 0.534 110.06015 0.361 111.018982 0.105 112.050636 0.079 113.038574 0.22 114.03389 0.104 115.041695 0.043 116.036957 0.072 116.049652 0.05 117.044846 0.654 117.057365 0.268 118.040115 0.234 118.052658 0.899 118.065277 0.041 119.024269 0.057 119.047997 0.159 119.060509 2.791 120.019455 0.424 120.036903 0.034 120.044479 0.19 120.055717 0.111 120.068344 0.036 121.027191 1.199 121.039734 0.153 121.051018 0.115 122.035011 2.535 122.046234 0.067 123.055405 0.135 125.034584 0.034 129.044846 0.936 129.102173 0.067 130.0401 0.446 130.052765 0.079 131.02916 0.237 131.036087 0.064 131.047913 12.323 131.050385 0.077 131.053207 0.149 131.060471 1.535 132.024399 0.061 132.032013 0.052 132.055786 2.136 132.063934 0.036 132.068329 0.704 133.03978 0.302 133.044891 1.948 133.051132 0.051 133.063583 0.128 133.076202 0.057 134.035019 0.102 134.040115 1.952 134.047714 0.035 134.060242 0.053 134.071548 0.044 135.042923 0.233 135.05545 0.517 136.014328 0.045 136.02594 0.055 136.038132 5.357 136.050247 0.061 137.045929 0.433 137.071106 0.035 138.023712 0.091 138.029922 21.551001 138.032272 0.343 138.035812 0.243 138.038651 0.067 138.04007 0.037 138.043259 0.039 140.049606 0.792 141.044891 0.067 142.052734 0.232 143.047897 0.321 144.055771 0.522 145.039917 0.036 145.051041 0.456 145.063736 0.146 146.035065 0.195 146.04007 0.033 146.071442 3.728 147.030289 4.828 147.037048 0.033 147.055435 0.541 147.079269 0.484 148.050674 0.331 148.055435 0.806 149.045975 3.574 149.070847 0.204 149.714203 0.139 149.716309 0.23 151.050507 0.257 152.045593 0.434 152.05011 0.416 155.045242 0.06 156.055771 1.224 157.039825 0.153 157.051147 0.104 157.063599 0.303 158.035095 0.076 158.040176 0.759 158.047577 0.058 158.058899 0.215 158.071426 2.149 159.035217 0.059 159.042892 8.534 159.05545 0.764 159.066925 0.085 159.07135 0.118 159.076157 0.068 159.079239 16.789 159.086731 0.115 159.089294 0.073 160.038223 0.174 160.050705 3.082 160.055679 9.962 160.05867 0.067 160.063232 0.039 160.08194 0.101 160.087067 0.05 161.04599 3.363 161.058563 0.097 161.063675 1.837 162.071152 0.167 165.040985 0.59 165.065872 0.054 167.056854 0.124 168.05603 0.075 170.059036 0.167 171.066788 0.141 172.050858 1.614 172.074646 0.333 173.046127 3.972 173.058701 0.584 173.082489 0.736 173.520538 0.102 173.522919 0.118 173.525452 0.143 173.531113 0.073 174.05397 0.485 174.066544 4.125 174.090332 0.725 175.050537 0.048 175.061844 0.59 176.045822 0.048 176.082291 0.054 178.029861 0.129 178.037277 0.062 178.06665 17.357 178.103088 0.138 178.113922 0.049 179.070267 0.109 183.043015 0.049 183.066818 0.036 184.050919 0.961 185.046127 0.587 185.058685 0.121 185.064056 0.124 185.082535 3.253 186.044037 0.083 186.046387 0.071 186.048798 0.033 186.053894 14.966 186.063614 0.119 186.066391 0.045 186.068665 0.163 187.064438 0.35 187.066895 0.071 188.082123 0.117 189.077972 0.208 189.082428 5.916 189.090134 0.078 191.06926 1.015 191.097839 0.128 197.045837 0.041 198.053909 0.286 198.071396 0.062 199.061768 3.572 199.082748 0.05 200.069702 0.677 200.089264 0.065 201.04129 0.063 201.049728 0.054 201.053864 0.045 201.056732 0.086 201.059921 0.058 201.063034 0.213 201.066284 0.416 201.068542 0.722 201.073318 0.24 201.077316 78.646004 201.086121 0.396 201.088318 0.724 201.091522 0.176 201.094772 0.163 201.098129 0.039 201.101334 0.036 201.103394 0.039 201.108047 0.055 201.110657 0.036 201.126511 0.047 202.081024 0.044 202.085281 0.12 205.072739 0.079 207.087921 0.196 212.087585 0.214 215.098099 0.197 218.081375 0.033 218.092865 0.981 219.00914 0.072 219.023468 0.205 219.037918 0.601 219.048096 0.447 219.061035 0.05 219.064438 0.085 219.068115 0.1 219.071899 0.191 219.075592 0.65 219.078064 0.539 219.082932 0.44 219.088089 100.0 219.096298 0.38 219.100723 0.684 219.104294 0.277 219.107727 0.14 219.111725 0.063 219.114624 0.066 219.1259 0.063 219.12825 0.422 219.138214 0.578 219.143829 0.069 219.153046 0.182 219.166229 0.12 224.087433 0.062 227.099976 0.066 229.113937 0.322 241.113953 0.193 362.142334 0.222 395.164429 0.642 END IONS BEGIN IONS TITLE=CCMSLIB00010150585 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150585 SCANS=20861 42.033958 0.115 44.517529 0.059 52.018421 0.059 53.002377 0.103 53.038704 0.402 54.033813 0.115 54.769951 0.176 54.77338 0.216 55.054359 1.108 56.049603 0.092 65.013557 0.079 65.038658 2.247 67.029259 0.092 67.04184 0.171 67.054298 0.072 68.013115 0.166 68.049553 0.292 69.057465 0.1 70.065216 0.224 78.033974 0.071 79.029305 0.121 80.044228 0.079 80.049545 3.448 81.032288 0.476 81.04483 0.1 81.057411 0.644 82.059967 0.07 82.065216 0.835 84.080879 0.119 85.03978 0.117 90.033913 0.13 92.049644 0.131 93.008514 0.336 94.065254 0.434 95.024139 0.213 96.044655 0.145 104.037262 0.117 104.049644 0.217 105.044853 1.19 106.040154 0.129 106.052498 0.077 107.024101 0.134 107.047867 0.064 107.060585 0.162 108.043251 0.229 110.060234 0.139 117.044899 0.321 117.057167 0.111 118.05278 0.355 119.060562 0.946 120.019745 0.108 121.027588 0.08 121.039948 0.104 122.035027 1.244 123.055397 0.092 129.044968 0.23 129.102173 0.082 131.03653 0.078 131.047989 1.822 131.060547 0.646 132.055908 0.997 132.068298 0.309 133.044968 2.384 133.063629 0.096 134.040207 1.33 135.042999 0.113 135.055466 0.257 136.02594 0.067 136.038147 2.326 136.049683 0.072 137.045883 0.215 138.030029 4.675 140.049728 0.97 142.052933 0.075 144.055664 0.099 145.05127 0.104 145.064041 0.121 146.071503 1.688 147.030396 1.288 147.055435 0.269 147.079224 0.118 148.055405 0.987 149.046051 1.583 149.069565 0.09 151.051193 0.165 152.049515 0.509 156.055832 0.536 157.063812 0.178 158.040298 0.929 158.058609 0.086 158.071625 0.465 159.043015 1.911 159.055191 0.226 159.079422 5.361 160.055603 12.194 160.080887 0.124 161.046173 1.726 161.063705 2.249 162.071152 0.205 165.041016 0.722 165.06543 0.066 167.056854 0.151 168.056015 0.092 172.051071 0.901 172.074554 0.181 173.046143 1.414 173.059235 0.179 173.08255 0.441 173.520538 0.124 173.526276 0.175 173.531113 0.089 174.053864 0.214 174.066757 2.217 174.090469 0.454 175.062363 0.308 178.029861 0.158 178.037277 0.076 178.066681 21.247 178.103088 0.169 178.113922 0.061 179.070267 0.133 184.051102 0.503 185.046783 0.087 185.064056 0.152 185.082581 1.686 186.053955 6.253 186.068665 0.199 187.064438 0.428 189.082443 2.937 191.069305 1.243 191.097839 0.157 198.071396 0.076 199.061951 1.772 199.082748 0.061 200.070801 0.364 200.089264 0.08 201.077423 13.92 205.072739 0.097 207.087921 0.24 212.087585 0.262 215.09729 0.059 218.092758 0.624 219.00914 0.088 219.023468 0.251 219.037918 0.735 219.048187 0.547 219.062836 0.084 219.088165 100.0 219.12825 0.516 219.138214 0.707 219.153046 0.223 219.166229 0.147 224.087433 0.076 227.099976 0.081 229.113937 0.394 241.114014 0.236 362.142334 0.272 395.164429 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010150586 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150586 SCANS=20862 42.033958 0.542 44.517529 0.276 52.018421 0.276 53.002377 0.486 53.038704 1.893 54.033813 0.543 55.054359 5.217 56.049603 0.433 65.013557 0.372 65.038658 10.575 67.029259 0.432 67.04184 0.806 67.054298 0.338 68.013115 0.782 68.049553 1.375 69.057465 0.472 70.065216 1.053 78.033974 0.335 79.029305 0.568 80.044228 0.372 80.049545 16.226999 81.032288 2.241 81.04483 0.473 81.057411 3.03 82.059967 0.331 82.065216 3.931 84.080879 0.562 85.03978 0.55 90.033913 0.612 92.049644 0.617 93.008514 1.579 94.065254 2.041 95.024139 1.002 96.044655 0.683 104.037262 0.549 104.049644 1.02 105.044853 5.601 106.040154 0.607 106.052498 0.364 107.024101 0.629 107.047867 0.302 107.060585 0.763 108.043251 1.079 110.060234 0.656 117.044899 1.512 117.057167 0.524 118.05278 1.669 119.060562 4.455 120.019745 0.507 121.027588 0.376 121.039948 0.49 122.035027 5.855 123.055397 0.431 129.044968 1.085 131.03653 0.368 131.047989 8.578 131.060547 3.041 132.055908 4.69 132.068298 1.456 133.044968 11.22 133.063629 0.454 134.040207 6.261 135.042999 0.534 135.055466 1.21 136.02594 0.317 136.038147 10.948 136.049683 0.34 137.045883 1.013 138.030029 22.004999 140.049728 4.564 142.052933 0.352 144.055664 0.468 145.05127 0.49 145.064041 0.569 146.071503 7.945 147.030396 6.062 147.055435 1.268 147.079224 0.557 148.055405 4.646 149.046051 7.453 149.069565 0.424 151.051193 0.774 152.049515 2.395 156.055832 2.523 157.063812 0.835 158.040298 4.372 158.058609 0.405 158.071625 2.188 159.043015 8.993 159.055191 1.065 159.079376 25.231001 160.055603 57.395 160.080887 0.585 161.046173 8.125 161.063705 10.585 162.071152 0.964 165.041016 3.398 165.06543 0.311 167.056854 0.712 168.056015 0.431 172.051071 4.242 172.074554 0.853 173.046143 6.655 173.059235 0.844 173.08255 2.076 173.531113 0.421 174.053864 1.005 174.066757 10.432 174.090469 2.137 175.062363 1.449 178.029861 0.742 178.037277 0.356 178.066681 100.0 178.103088 0.797 178.113922 0.285 179.070267 0.626 184.051102 2.366 185.046783 0.41 185.064056 0.716 185.082581 7.934 186.053955 29.429001 186.068665 0.939 187.064438 2.015 189.082169 2.963 191.069305 5.85 198.071396 0.359 199.061951 8.341 199.082748 0.287 200.070801 1.713 200.089264 0.376 201.077484 65.514999 205.072495 0.294 207.088501 0.38 212.087585 1.232 215.09729 0.279 218.092545 1.183 219.062836 0.394 219.088486 19.796 224.087433 0.359 227.099976 0.382 229.113968 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010150587 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150587 SCANS=20863 54.769951 0.176 54.773392 0.216 129.102173 0.082 159.081238 0.14 173.526535 0.109 178.066879 0.171 189.082581 2.937 191.097839 0.157 201.077469 6.944 205.072891 0.097 207.087997 0.24 218.092819 0.624 219.00914 0.088 219.023468 0.251 219.037933 0.735 219.048325 0.547 219.088257 100.0 219.128311 0.516 219.138184 0.707 219.153046 0.223 219.166229 0.147 229.114304 0.266 241.114304 0.236 362.142334 0.272 395.164429 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010150588 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150588 SCANS=20864 54.773354 0.237 159.080109 0.204 173.520538 0.314 173.526108 0.442 178.066742 0.654 189.082321 4.11 201.077225 13.367 207.087418 0.327 218.092819 0.578 219.037903 0.668 219.047729 0.405 219.087891 100.0 219.128128 0.555 219.13826 0.877 229.113434 0.584 241.113678 0.511 END IONS BEGIN IONS TITLE=CCMSLIB00010150589 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150589 SCANS=20865 42.033958 0.542 44.517529 0.276 52.018421 0.276 53.002377 0.486 53.038704 1.893 54.033813 0.543 55.054359 5.217 56.049603 0.433 65.013557 0.372 65.038673 10.575 67.029259 0.432 67.04184 0.806 67.054298 0.338 68.013115 0.782 68.049553 1.375 69.057465 0.472 70.065216 1.053 78.033974 0.335 79.029305 0.568 80.044228 0.372 80.049561 16.226999 81.032288 2.241 81.04483 0.473 81.057411 3.03 82.059967 0.331 82.065216 3.931 84.080879 0.562 85.03978 0.55 90.033913 0.612 92.049644 0.617 93.008514 1.579 94.065254 2.041 95.024139 1.002 96.044655 0.683 104.037262 0.549 104.049644 1.02 105.044853 5.601 106.040154 0.607 106.052498 0.364 107.024101 0.629 107.047867 0.302 107.060585 0.763 108.043251 1.079 110.060234 0.656 117.044899 1.512 117.057167 0.524 118.05278 1.669 119.060562 4.455 120.019745 0.507 121.027588 0.376 121.039948 0.49 122.035027 5.855 123.055397 0.431 129.044968 1.085 131.03653 0.368 131.048004 8.578 131.060547 3.041 132.055908 4.69 132.068298 1.456 133.044983 11.22 133.063629 0.454 134.040207 6.261 135.042999 0.534 135.055466 1.21 136.02594 0.317 136.038162 10.948 136.049683 0.34 137.045883 1.013 138.030045 22.004999 140.049728 4.564 142.052933 0.352 144.055664 0.468 145.05127 0.49 145.064041 0.569 146.071518 7.945 147.030396 6.062 147.055435 1.268 147.079224 0.557 148.055405 4.646 149.046066 7.453 149.069565 0.424 151.051193 0.774 152.049515 2.395 156.055832 2.523 157.063812 0.835 158.040298 4.372 158.058609 0.405 158.071625 2.188 159.043015 8.993 159.055191 1.065 159.079391 25.231001 160.055603 57.395 160.080887 0.585 161.046173 8.125 161.063705 10.585 162.071152 0.964 165.041016 3.398 165.06543 0.311 167.056854 0.712 168.056015 0.431 172.051071 4.242 172.074554 0.853 173.046173 6.655 173.059235 0.844 173.08255 2.076 173.531036 0.421 174.053864 1.005 174.066788 10.432 174.090469 2.137 175.062363 1.449 178.029861 0.742 178.037277 0.356 178.066681 100.0 178.103088 0.797 178.113922 0.285 179.070267 0.626 184.051102 2.366 185.046783 0.41 185.064056 0.716 185.082626 7.934 186.05397 29.429001 186.068665 0.939 187.064438 2.015 189.082169 2.963 191.069305 5.85 198.071396 0.359 199.061951 8.341 199.082748 0.287 200.070801 1.713 200.089264 0.376 201.077484 65.514999 205.072495 0.294 207.088501 0.38 212.087585 1.232 215.09729 0.279 218.092545 1.183 219.062836 0.394 219.088486 19.796 224.087433 0.359 227.099976 0.382 229.113968 1.855 END IONS BEGIN IONS TITLE=CCMSLIB00010150590 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150590 SCANS=20866 54.769951 0.176 54.773392 0.216 129.102173 0.082 159.081238 0.14 178.066879 0.171 189.082581 2.937 191.097839 0.157 201.077484 6.944 205.072891 0.097 207.087997 0.24 218.092819 0.624 219.00914 0.088 219.023468 0.251 219.037933 0.735 219.048325 0.547 219.088272 100.0 219.128311 0.516 219.138184 0.707 219.153046 0.223 219.166229 0.147 229.114304 0.266 241.114304 0.236 362.142334 0.272 395.164429 0.786 END IONS BEGIN IONS TITLE=CCMSLIB00010150591 PEPMASS=395.163 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=MCE-DRUG NAME=2-(6-(((6-Fluoroquinolin-2-yl)methyl)amino)-3-azabicyclo[3.1.0]hexan-3-yl)-n-hydroxypyrimidine-5-carboxamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150591 SCANS=20867 54.773354 0.237 159.080109 0.204 173.526108 0.442 178.066742 0.654 189.082336 4.11 201.07724 13.367 207.087418 0.327 218.092819 0.578 219.037903 0.668 219.047729 0.405 219.087891 100.0 219.128128 0.555 219.13826 0.877 229.113434 0.584 241.113678 0.511 END IONS BEGIN IONS TITLE=CCMSLIB00010150592 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=MCE-DRUG NAME=ISOQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150592 SCANS=20868 41.038685 1.67 42.03392 0.213 44.979294 0.941 45.987144 0.346 46.994926 1.507 47.966404 0.161 48.00275 0.229 50.015171 2.603 51.020435 0.063 51.02298 30.914 51.026291 0.12 52.030807 0.729 53.038578 2.786 55.017879 1.178 57.934673 6.062 57.937969 0.146 58.932545 0.994 59.930107 1.864 61.010509 0.843 61.927654 0.186 62.015125 0.126 62.018345 2.289 62.989765 5.754 63.022934 0.811 64.98558 0.213 65.038605 1.728 66.046448 0.331 67.05423 2.39 74.015099 1.201 74.927399 1.835 75.022919 0.819 75.935333 0.131 75.945312 0.074 76.030746 2.477 77.036026 0.104 77.038551 27.027 77.040985 0.349 77.043236 0.182 77.04628 0.133 78.013237 5.796 78.046478 0.073 79.021072 0.503 80.009094 0.211 81.033379 0.195 87.02298 0.155 91.054054 0.138 92.485519 0.143 92.938087 0.251 92.983475 0.278 92.989563 0.167 93.487396 0.413 93.99205 0.115 94.041344 0.379 95.041206 0.14 95.045464 0.066 95.049088 81.482002 95.05191 1.359 95.055336 0.729 95.059814 0.534 95.063087 0.369 95.067406 0.17 98.961449 0.191 100.000793 0.155 100.009865 0.14 100.501144 0.238 100.504295 0.12 100.999008 0.395 101.005142 0.318 101.03849 0.181 101.503067 0.485 102.046394 11.867 102.048523 0.089 102.99662 0.146 103.047905 0.081 103.050102 0.105 103.054176 49.509998 103.05761 0.476 103.060913 0.573 103.066605 0.509 103.069878 0.298 104.049416 0.104 105.044678 7.542 105.051865 0.117 106.99675 0.701 108.016365 0.615 108.516983 1.283 109.014854 2.141 110.508461 0.183 115.954185 0.932 116.97184 5.404 118.967323 1.615 119.048988 0.285 120.522789 0.142 128.049408 1.047 129.044693 0.182 129.056564 0.118 130.042068 0.571 130.065094 100.0 130.083054 1.018 130.087692 0.78 130.094376 0.299 130.101257 0.19 130.15921 0.384 133.964767 1.094 134.972153 0.217 139.988052 1.133 END IONS BEGIN IONS TITLE=CCMSLIB00010150593 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=MCE-DRUG NAME=ISOQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150593 SCANS=20869 44.979286 0.941 45.987144 0.346 46.994926 1.507 47.966404 0.161 48.00275 0.229 50.01524 0.134 51.022835 5.274 51.027035 0.12 53.038486 2.786 55.017685 0.175 57.934669 6.062 57.937969 0.146 58.932522 0.994 59.930103 1.864 61.010509 0.843 61.927654 0.186 62.018345 2.289 62.989761 5.754 64.98558 0.213 67.054184 0.145 74.927368 1.835 75.02282 0.249 77.038399 9.405 77.043236 0.182 77.04628 0.133 78.013237 5.796 79.021072 0.503 80.009094 0.211 81.033249 0.195 91.054054 0.138 92.938087 0.251 92.983276 0.278 92.989563 0.167 93.487396 0.413 93.99205 0.115 95.041092 0.14 95.04895 40.951 95.055412 0.729 95.059814 0.534 95.063087 0.369 95.067406 0.17 98.961449 0.191 100.000793 0.155 100.009865 0.14 100.501144 0.238 100.504295 0.12 100.999008 0.395 101.005142 0.318 101.038368 0.136 101.503067 0.485 102.046295 2.317 102.99662 0.146 103.054092 35.800999 103.061134 0.573 103.066605 0.509 103.069878 0.298 105.044594 7.542 105.051865 0.117 106.99675 0.701 108.016365 0.615 108.516983 1.283 109.014854 2.141 110.508461 0.183 115.954185 0.932 116.97184 5.404 118.967323 1.615 119.048988 0.285 120.522789 0.142 128.049408 1.047 129.044693 0.182 129.056564 0.118 130.042068 0.571 130.065094 100.0 130.083054 1.018 130.087692 0.78 130.094376 0.299 130.101257 0.19 130.15921 0.384 133.964767 1.094 134.972153 0.217 139.988052 1.133 END IONS BEGIN IONS TITLE=CCMSLIB00010150594 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=MCE-DRUG NAME=ISOQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150594 SCANS=20870 44.979282 2.002 45.987122 0.851 46.99493 4.209 48.002781 0.616 51.022861 2.007 53.038494 3.908 57.934673 16.933001 58.932529 2.027 59.930115 5.019 61.010525 1.628 61.927635 0.52 62.018349 1.943 62.989765 16.073 64.985588 0.594 74.927368 5.125 77.038414 10.584 78.013283 2.061 92.938087 0.7 92.983223 0.483 92.989594 0.467 93.487488 1.153 93.99205 0.321 95.048965 57.932999 95.055275 0.872 95.059898 0.752 95.063141 0.488 98.961617 0.34 100.000793 0.432 100.501144 0.664 100.999008 1.104 102.046303 4.764 102.99662 0.407 103.0541 100.0 103.06105 1.601 103.066605 1.421 103.069893 0.833 105.044609 10.931 116.97184 1.718 118.967316 0.562 119.049072 0.332 128.049408 2.923 129.044327 0.485 129.056564 0.329 130.042084 0.531 130.065109 79.753998 130.087708 0.637 END IONS BEGIN IONS TITLE=CCMSLIB00010150595 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=MCE-DRUG NAME=ISOQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150595 SCANS=20871 45.987297 0.122 46.994976 0.257 48.00272 0.229 57.934673 0.792 59.930084 0.216 61.010498 0.843 62.018345 2.289 62.989765 2.696 78.013222 5.796 79.021072 0.503 80.009094 0.211 98.961342 0.191 100.009865 0.14 100.504295 0.12 101.005142 0.318 101.503067 0.485 103.054153 0.24 106.99675 0.701 108.016365 0.615 108.516983 1.283 109.014854 2.141 110.508461 0.183 115.954185 0.932 116.97184 5.404 118.967323 1.615 120.522789 0.142 130.042068 0.571 130.065094 100.0 130.083054 1.018 130.087677 0.78 130.094376 0.299 130.101257 0.19 130.15921 0.384 133.964767 1.094 134.972153 0.217 139.988052 1.133 END IONS BEGIN IONS TITLE=CCMSLIB00010150596 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=MCE-DRUG NAME=ISOQUINOLINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150596 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150596 SCANS=20872 44.979286 2.299 45.987114 0.845 46.994907 2.569 47.966404 0.392 50.01524 0.328 51.022831 12.88 51.027035 0.293 53.038483 6.803 55.017685 0.426 57.934662 14.509 57.937969 0.356 58.932518 2.426 59.930096 4.553 61.010509 1.091 61.927673 0.426 62.018326 0.75 62.989754 11.245 64.985573 0.507 67.054184 0.354 74.927361 3.543 75.02282 0.607 77.038391 22.966999 77.043236 0.445 77.04628 0.325 78.013451 0.635 81.033249 0.475 91.054054 0.336 92.938095 0.308 92.983315 0.678 92.989517 0.331 93.487305 0.963 95.041092 0.342 95.048943 100.0 95.055466 1.779 95.059776 1.304 95.063065 0.901 95.067406 0.414 101.038368 0.333 102.046288 5.659 103.054085 51.636002 103.061241 0.976 103.066605 0.715 103.069847 0.413 105.044586 18.417999 105.051865 0.286 116.971825 0.424 119.048958 0.695 128.049393 1.745 129.045044 0.444 130.065079 17.327999 END IONS BEGIN IONS TITLE=CCMSLIB00010150597 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=MCE-DRUG NAME=ISOQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150597 SCANS=20873 44.979279 2.002 45.987122 0.851 46.994934 4.209 48.002781 0.616 51.022858 2.007 53.038494 3.908 57.934677 16.933001 58.932529 2.027 59.930115 5.019 61.010529 1.628 61.927635 0.52 62.018349 1.943 62.989765 16.073 64.985588 0.594 74.927376 5.125 77.038422 10.584 78.013283 2.061 92.938087 0.7 92.983223 0.483 92.9897 0.467 93.487488 1.153 93.99205 0.321 95.048973 57.932999 95.055244 0.872 95.059898 0.752 95.063141 0.488 98.961617 0.34 100.000793 0.432 100.501144 0.664 100.998955 1.104 102.046303 4.764 102.996574 0.407 103.054108 100.0 103.061043 1.601 103.066605 1.421 103.069893 0.833 105.044624 10.931 116.971832 1.718 118.967316 0.562 119.049072 0.332 128.049438 2.923 129.044327 0.485 129.056564 0.329 130.042084 0.531 130.065125 79.753998 130.087708 0.637 END IONS BEGIN IONS TITLE=CCMSLIB00010150598 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=MCE-DRUG NAME=ISOQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150598 SCANS=20874 45.987297 0.122 46.994976 0.257 48.00272 0.229 57.934677 0.792 59.930084 0.216 61.010509 0.843 62.018353 2.289 62.989769 2.696 78.013237 5.796 79.021072 0.503 80.009094 0.211 98.961349 0.191 100.504295 0.12 101.005165 0.318 101.503014 0.485 103.054153 0.24 106.99675 0.701 108.016388 0.615 108.517029 1.283 109.014885 2.141 110.508461 0.183 115.954147 0.932 116.971848 5.404 118.967316 1.615 120.522789 0.142 130.042084 0.571 130.065109 100.0 130.083038 1.018 130.087723 0.78 130.094498 0.299 130.101257 0.19 130.159195 0.384 133.964767 1.094 134.972153 0.217 139.988068 1.133 END IONS BEGIN IONS TITLE=CCMSLIB00010150599 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=MCE-DRUG NAME=ISOQUINOLINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc2cnccc2c1 INCHI=InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H INCHIAUX=AWJUIBRHMBBTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150599 SCANS=20875 44.979294 2.299 45.987114 0.845 46.994904 2.569 47.966404 0.392 50.01524 0.328 51.022835 12.88 51.027035 0.293 53.038486 6.803 55.017685 0.426 57.934662 14.509 57.937969 0.356 57.939671 0.294 58.932518 2.426 59.930103 4.553 61.010509 1.091 61.927673 0.426 62.018326 0.75 62.989754 11.245 64.985573 0.507 67.054184 0.354 74.927368 3.543 75.022827 0.607 77.038399 22.966999 77.043236 0.445 77.04628 0.325 78.013451 0.635 81.033249 0.475 91.054054 0.336 92.938095 0.308 92.983315 0.678 92.989517 0.331 93.487335 0.963 95.041092 0.342 95.04895 100.0 95.055519 1.779 95.059814 1.304 95.063042 0.901 95.067406 0.414 101.038368 0.333 102.046295 5.659 103.054092 51.636002 103.061241 0.976 103.066605 0.715 103.069847 0.413 105.044594 18.417999 105.051865 0.286 116.971825 0.424 119.048958 0.695 128.049423 1.745 129.045044 0.444 130.065094 17.327999 END IONS BEGIN IONS TITLE=CCMSLIB00010150600 PEPMASS=258.11 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=MCE-DRUG NAME=Choline Alfoscerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150600 SCANS=20876 42.033913 0.451 43.017929 0.404 43.041733 0.185 44.049549 14.789 45.033539 19.990999 45.057365 5.011 56.049438 0.677 57.033401 0.253 58.065147 22.656 58.067867 0.105 59.072952 3.4 60.080753 38.221001 60.083134 0.099 61.010368 0.18 62.963036 1.103 70.065048 0.095 71.072815 3.959 75.043938 0.164 79.020943 0.363 80.973572 0.363 86.09623 13.457 86.102707 0.175 98.984108 10.839 98.987946 0.116 104.100601 0.098 104.102844 0.408 104.106888 100.0 104.110947 0.899 104.114006 0.837 104.119347 0.757 104.122749 0.44 104.127609 0.182 116.994598 0.088 124.999733 13.953 125.001884 0.144 125.003983 0.112 125.007668 0.194 134.955719 0.256 135.95578 0.17 149.715668 0.264 150.950668 0.172 151.952408 0.187 173.521912 0.076 173.525803 0.156 179.947525 0.195 184.073456 14.612 184.092499 0.176 197.958984 0.2 199.036575 0.179 258.110565 5.269 END IONS BEGIN IONS TITLE=CCMSLIB00010150601 PEPMASS=258.11 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=MCE-DRUG NAME=Choline Alfoscerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150601 SCANS=20877 44.049385 1.163 45.033405 8.115 45.057217 0.421 56.049351 0.872 57.033401 0.509 58.064972 1.534 59.072716 0.538 60.080593 15.602 61.010368 0.362 71.072731 7.953 75.043938 0.329 79.020943 0.73 86.096153 27.032 86.102707 0.352 98.983948 10.707 104.106712 100.0 104.11409 1.681 104.119347 1.521 104.122749 0.883 104.127609 0.365 124.999611 23.482 125.007668 0.39 134.955719 0.515 135.95578 0.341 150.950668 0.346 151.952408 0.375 173.526657 0.304 179.947525 0.392 184.073532 11.078 184.092499 0.354 197.958984 0.401 199.036575 0.359 258.110565 10.585 END IONS BEGIN IONS TITLE=CCMSLIB00010150602 PEPMASS=258.11 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=MCE-DRUG NAME=Choline Alfoscerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150602 SCANS=20878 44.049385 4.302 45.033405 30.02 45.057217 1.559 56.049351 3.226 57.033401 1.882 58.064972 5.674 59.072716 1.99 60.080612 57.716 61.010368 1.339 71.072731 29.42 75.043938 1.216 79.020943 2.699 86.096176 100.0 86.102707 1.302 98.983948 39.608002 104.106773 86.053001 124.999649 86.865997 125.007668 1.441 184.073593 10.752 END IONS BEGIN IONS TITLE=CCMSLIB00010150603 PEPMASS=258.11 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=MCE-DRUG NAME=Choline Alfoscerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150603 SCANS=20879 45.033394 0.504 60.080509 4.005 71.072678 0.394 86.096077 11.405 104.106651 100.0 104.114136 1.773 104.119293 1.605 104.122658 0.909 124.999542 14.974 134.955719 0.543 135.95578 0.359 150.950668 0.365 151.952408 0.396 184.073502 11.684 184.092499 0.373 258.110474 1.543 END IONS BEGIN IONS TITLE=CCMSLIB00010150604 PEPMASS=258.11 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=MCE-DRUG NAME=Choline Alfoscerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150604 SCANS=20880 60.080643 1.225 86.096176 3.645 104.10675 100.0 104.114029 1.231 104.119415 1.231 104.122833 0.883 104.127609 0.365 124.999649 5.052 173.526657 0.304 179.947525 0.392 184.073578 5.609 197.958984 0.401 199.036575 0.359 258.110565 10.585 END IONS BEGIN IONS TITLE=CCMSLIB00010150605 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150605 SCANS=20881 44.979321 0.567 51.022999 2.724 53.038651 0.925 55.017902 0.182 56.049507 4.313 57.069885 0.354 67.054237 0.501 68.049088 0.435 69.033096 1.107 77.038589 6.822 79.054153 6.987 91.054237 0.644 95.049126 7.238 95.085526 0.329 105.044769 1.098 107.049034 4.37 109.010223 0.347 109.064354 1.691 109.10112 0.194 123.02594 11.41 123.043777 1.454 125.059578 2.133 128.061691 0.561 134.059662 1.981 135.025635 3.007 135.043747 100.0 135.055161 2.072 135.062042 1.448 135.067398 0.963 135.074646 0.405 137.041321 0.431 138.127701 13.345 147.080231 0.446 149.041931 0.792 149.715195 1.445 149.717819 0.517 150.127396 0.719 151.020889 0.561 151.057129 0.466 152.070221 2.18 152.143021 1.242 159.080536 0.325 161.041733 3.015 173.515564 0.422 173.517914 0.515 173.520523 0.569 173.524048 0.715 173.527634 0.641 173.533493 0.312 174.091019 0.732 176.070114 0.419 179.052444 2.7 183.149353 0.374 190.158936 3.248 197.062805 0.803 202.086349 2.392 239.21199 8.042 265.227386 0.315 312.105957 0.527 330.11618 21.482 399.244476 0.62 467.236206 6.707 568.321289 3.577 END IONS BEGIN IONS TITLE=CCMSLIB00010150606 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150606 SCANS=20882 44.979172 0.462 56.049278 0.389 68.049088 0.435 69.033096 1.107 77.038559 0.429 79.053856 2.382 95.048767 1.099 107.04882 2.688 109.010223 0.347 109.064354 1.691 123.025917 11.41 123.043343 1.084 125.059364 1.563 128.061523 0.561 134.059662 1.981 135.025482 3.007 135.043701 100.0 135.055115 2.072 135.062042 1.448 135.067398 0.963 135.074646 0.405 137.041321 0.431 138.127426 4.826 147.080231 0.446 149.041931 0.792 150.127396 0.719 151.020889 0.561 151.057129 0.466 152.070221 2.18 152.143021 1.242 159.080536 0.325 161.041733 3.015 173.515564 0.422 173.517914 0.515 173.520126 0.569 173.52272 0.71 173.527756 0.641 173.533493 0.312 174.091019 0.732 176.070114 0.419 179.052444 2.7 190.158936 3.248 197.062805 0.803 202.086349 2.392 239.211838 3.847 265.227386 0.315 312.105957 0.527 330.11618 21.482 399.244476 0.62 467.236206 6.707 568.321289 3.577 END IONS BEGIN IONS TITLE=CCMSLIB00010150607 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150607 SCANS=20883 44.979172 0.462 56.049278 0.389 68.049088 0.435 69.033096 1.107 77.038559 0.429 79.053856 2.382 95.048767 1.099 107.04882 2.688 109.010223 0.347 109.064354 1.691 123.025917 11.41 123.043343 1.084 125.059364 1.563 128.061523 0.561 134.059662 1.981 135.025513 3.007 135.043686 100.0 135.055115 2.072 135.062042 1.448 135.067398 0.963 135.074646 0.405 137.041321 0.431 138.127396 4.826 147.080231 0.446 149.041931 0.792 150.127396 0.719 151.020889 0.561 151.057129 0.466 152.070175 2.18 152.142838 1.242 159.080536 0.325 161.041748 3.015 173.515564 0.422 173.527496 0.641 173.533493 0.312 174.091019 0.732 176.070114 0.419 179.052444 2.7 190.158981 3.248 197.062805 0.803 202.08638 2.392 312.105896 0.527 330.116302 6.456 END IONS BEGIN IONS TITLE=CCMSLIB00010150608 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150608 SCANS=20884 135.043823 16.181 138.127457 5.023 152.14357 1.809 173.520126 2.649 239.211823 17.908001 265.227386 1.468 312.106049 1.521 330.116028 100.0 399.244476 2.887 467.235931 31.221001 568.319763 5.768 END IONS BEGIN IONS TITLE=CCMSLIB00010150609 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150609 SCANS=20885 173.517914 10.51 173.528061 11.337 239.211929 20.548 330.116333 100.0 467.236969 23.952999 568.321777 72.962997 END IONS BEGIN IONS TITLE=CCMSLIB00010150610 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150610 SCANS=20886 123.025925 10.042 135.025162 2.694 135.043747 100.0 138.127533 10.129 152.070404 5.272 152.143021 4.227 161.04155 3.942 173.52272 6.532 179.052444 4.522 190.158722 5.929 202.086182 3.98 312.105927 3.615 330.116394 53.057999 467.238617 3.395 END IONS BEGIN IONS TITLE=CCMSLIB00010150611 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150611 SCANS=20887 44.979172 0.462 56.049278 0.389 68.049088 0.435 69.033096 1.107 77.038559 0.429 79.053833 2.382 95.048706 1.099 107.048759 2.688 109.010223 0.347 109.064301 1.691 123.025833 11.41 123.043228 1.084 125.059242 1.563 128.061523 0.561 134.05954 1.981 135.025391 3.007 135.043579 100.0 135.055115 2.072 135.062042 1.448 135.067398 0.963 135.074646 0.405 137.041321 0.431 138.127289 4.826 147.080231 0.446 149.041931 0.792 150.127396 0.719 151.020889 0.561 151.057129 0.466 152.070145 2.18 152.142838 1.242 159.080536 0.325 161.041656 3.015 173.527496 0.641 174.091019 0.732 176.070114 0.419 179.052383 2.7 190.158783 3.248 197.062805 0.803 202.086151 2.392 312.105896 0.527 330.116119 6.456 END IONS BEGIN IONS TITLE=CCMSLIB00010150612 PEPMASS=568.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=nelfinavir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 INCHIAUX=QAGYKUNXZHXKMR-HKWSIXNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150612 SCANS=20888 173.528061 11.337 239.212128 20.548 330.11618 100.0 467.236755 23.952999 568.321411 72.962997 END IONS BEGIN IONS TITLE=CCMSLIB00010150613 PEPMASS=994.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 INCHI=InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 INCHIAUX=VWXRQYYUEIYXCZ-OBIMUBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150613 SCANS=20889 70.065086 100.0 86.096252 15.198 115.08667 21.892 149.715897 18.278999 164.107056 16.917999 173.516052 23.789 173.521378 34.014 173.523499 36.821999 173.52652 13.7 173.53476 12.953 212.139938 38.528999 286.187042 8.865 END IONS BEGIN IONS TITLE=CCMSLIB00010150614 PEPMASS=994.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 INCHI=InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 INCHIAUX=VWXRQYYUEIYXCZ-OBIMUBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150614 SCANS=20890 70.064888 65.538002 86.096252 39.445 115.086784 23.49 164.107056 43.91 173.516052 61.744999 173.521378 88.282997 173.53476 33.619999 212.140121 100.0 286.187042 23.01 END IONS BEGIN IONS TITLE=CCMSLIB00010150615 PEPMASS=994.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 INCHI=InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 INCHIAUX=VWXRQYYUEIYXCZ-OBIMUBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150615 SCANS=20891 70.064926 74.236 86.096245 44.68 164.107056 49.737 173.521378 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150616 PEPMASS=994.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 INCHI=InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 INCHIAUX=VWXRQYYUEIYXCZ-OBIMUBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150616 SCANS=20892 70.064804 27.458 86.096268 26.969999 115.086784 23.49 173.515839 48.646 173.53476 33.619999 212.139984 100.0 286.187042 23.01 END IONS BEGIN IONS TITLE=CCMSLIB00010150617 PEPMASS=994.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Atosiban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 INCHI=InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 INCHIAUX=VWXRQYYUEIYXCZ-OBIMUBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150617 SCANS=20893 173.51622 100.0 173.534744 48.098999 212.140564 50.522999 END IONS BEGIN IONS TITLE=CCMSLIB00010150618 PEPMASS=233.077 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=MCE-DRUG NAME=kifunensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O INCHI=InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 INCHIAUX=OIURYJWYVIAOCW-PQMKYFCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150618 SCANS=20894 40.018265 4.073 41.038528 3.32 42.033829 6.259 43.017807 3.101 44.04948 9.692 45.033382 3.519 45.986988 3.624 46.994892 6.599 51.939846 4.137 53.038532 5.966 54.033722 3.08 56.049431 9.446 57.033386 6.232 57.934818 2.478 58.028717 1.756 59.930244 29.958 60.044266 13.544 61.01054 18.250999 62.01833 26.815001 63.026134 8.53 68.013054 12.322 68.049339 17.917999 69.03331 9.913 69.044708 4.179 70.028656 8.506 70.065063 7.898 72.044243 6.24 73.028343 3.028 74.930832 1.809 76.927834 12.056 76.932968 8.929 77.940765 2.463 79.021011 5.464 80.049324 9.961 81.033424 5.656 81.044746 1.78 83.060394 2.334 84.044296 29.169001 85.028259 8.06 85.039391 3.123 85.052185 1.491 87.043968 2.132 95.024002 3.689 96.044304 9.578 98.059959 12.577 99.018639 6.201 100.039062 5.106 104.910172 9.595 106.925797 9.967 108.044312 4.584 110.023491 1.727 111.055183 6.484 113.0345 26.037001 116.070465 7.168 124.03933 4.742 124.936325 7.495 126.054878 11.485 138.042297 1.348 139.050247 2.573 139.923431 7.127 144.065567 20.745001 149.71489 6.025 149.717499 3.192 151.050705 3.039 154.946869 20.879999 159.006439 4.404 162.076111 13.167 162.951553 3.036 163.959534 13.627 165.975311 3.035 167.045242 7.443 169.061127 4.856 172.956207 6.657 173.522583 2.553 173.52478 2.469 190.963531 3.068 197.055847 37.043999 209.965149 8.815 215.066528 72.324997 233.077301 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150619 PEPMASS=233.077 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=MCE-DRUG NAME=kifunensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O INCHI=InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 INCHIAUX=OIURYJWYVIAOCW-PQMKYFCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150619 SCANS=20895 41.038528 3.32 42.033794 6.259 43.017807 3.101 44.049408 9.692 45.033382 3.519 45.986988 3.624 46.994892 6.599 51.939846 4.137 53.038502 5.966 54.033722 3.08 56.049351 9.446 57.033287 6.232 59.930077 4.764 60.044247 13.544 61.010509 18.250999 62.01833 26.815001 63.026134 8.53 68.012848 2.959 68.049278 17.917999 69.03331 9.913 70.028549 8.506 70.065048 7.898 72.044174 6.24 73.028351 3.028 76.927704 8.065 79.021011 5.464 80.049217 9.961 81.033394 5.656 84.044212 29.169001 85.028198 8.06 85.039169 3.123 96.044258 9.578 98.059837 12.577 99.018639 6.201 100.038979 5.106 108.044243 4.584 111.054985 3.921 113.03434 14.377 116.07032 7.168 124.03933 4.742 124.936249 5.553 126.054825 11.485 139.923416 7.127 144.065506 20.745001 151.050705 3.039 154.946823 20.101 159.006439 4.404 162.076111 13.167 162.951553 3.036 163.959534 13.627 165.975311 3.035 167.045242 7.443 169.061127 4.856 172.956207 6.657 190.963531 3.068 197.055893 24.097 209.965149 8.815 215.06662 55.610001 233.077301 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150620 PEPMASS=233.077 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=MCE-DRUG NAME=kifunensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O INCHI=InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 INCHIAUX=OIURYJWYVIAOCW-PQMKYFCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150620 SCANS=20896 41.038528 13.656 42.033794 25.743 43.017807 12.753 44.049416 39.863998 45.033382 14.475 45.986988 14.904 46.994892 27.139999 51.939846 17.016001 53.038502 24.539 54.033722 12.666 56.049351 38.848999 57.033287 25.632999 59.930077 19.596001 60.044235 55.706001 61.010502 75.065002 62.01833 100.0 68.012848 12.169 68.049309 73.696999 69.03331 40.772999 70.028549 34.987 70.065033 32.484001 72.044197 25.664 73.028351 12.455 76.927704 33.168999 79.02095 22.034 80.049255 40.971001 81.033577 12.378 84.044228 73.865997 85.028206 15.921 96.044296 39.394001 98.059845 29.062 113.034409 51.280998 124.936127 17.718 139.923416 29.312 159.006134 18.113001 END IONS BEGIN IONS TITLE=CCMSLIB00010150621 PEPMASS=233.077 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=MCE-DRUG NAME=kifunensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O INCHI=InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 INCHIAUX=OIURYJWYVIAOCW-PQMKYFCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150621 SCANS=20897 44.049397 18.264 60.044212 28.521999 61.010468 22.627001 62.018299 79.741997 63.026093 18.386999 68.04921 20.662001 69.033318 17.761999 70.065079 10.207 72.044144 17.318001 79.021049 16.249001 80.049171 22.525999 81.033295 16.82 84.044174 86.741997 85.028145 23.968 85.039169 9.286 96.044205 22.122999 98.059814 37.400002 99.018616 18.441999 100.038979 15.184 108.044243 13.632 111.054985 11.66 113.034317 42.752998 116.07032 21.318001 124.039429 14.101 124.936348 16.514 126.054733 34.153 144.065475 61.691002 151.050705 9.038 154.946716 59.778 159.00676 12.338 162.07605 39.155998 163.959412 40.522999 167.045197 22.132999 169.061203 9.477 172.955811 15.658 197.055832 56.576 215.066559 100.0 233.077377 60.556 END IONS BEGIN IONS TITLE=CCMSLIB00010150622 PEPMASS=233.077 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=MCE-DRUG NAME=kifunensine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O INCHI=InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 INCHIAUX=OIURYJWYVIAOCW-PQMKYFCFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150622 SCANS=20898 60.044411 3.12 61.010612 3.977 62.018379 17.983 63.026165 8.53 79.021065 3.139 84.044296 12.534 85.028305 3.359 96.044273 3.893 98.059891 6.237 99.018677 3.332 113.034248 5.8 124.03923 4.567 126.054993 6.542 144.065536 12.728 154.94693 19.07 162.076187 12.178 162.951553 3.036 163.959747 8.284 165.975311 3.035 167.045288 5.409 169.061066 4.856 172.956528 6.657 190.963531 3.068 197.055939 24.097 209.965149 8.815 215.06665 55.610001 233.077286 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150623 PEPMASS=469.077 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=MCE-DRUG NAME=cromolyn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2c(cccc2OCC(O)COc2cccc3c2c(=O)cc(C(=O)O)o3)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150623 SCANS=20899 51.022972 3.324 52.030819 0.293 53.002224 0.504 53.038616 0.984 55.01791 0.789 57.033524 19.313999 63.022934 1.287 65.038597 2.913 68.997093 7.561 75.022926 0.508 75.04406 0.331 77.038567 10.959 78.046379 1.604 79.05423 2.103 81.033508 0.749 89.038574 15.36 91.054222 5.409 93.033539 0.462 93.069771 1.288 95.049126 11.061 99.007706 0.386 102.046417 1.957 103.054199 22.216 105.033493 1.824 105.044724 1.584 105.069847 1.343 107.049156 2.538 108.020569 2.364 111.044128 1.77 115.054207 6.799 116.06205 0.624 117.033569 0.776 117.069855 2.786 119.049171 0.611 121.064789 8.617 127.054276 0.844 128.062073 0.342 129.033417 0.664 130.041397 1.235 131.049164 7.211 131.060425 0.682 132.057037 0.365 133.028473 1.482 133.064957 1.307 134.03627 3.596 135.044174 0.89 136.015518 0.458 137.023422 4.679 143.049164 1.666 144.056961 0.496 145.028519 2.765 145.039764 0.73 145.064789 2.969 147.044067 11.113 149.059753 7.008 149.713623 0.683 149.716049 2.693 150.031158 0.499 155.048981 1.321 155.060425 0.468 158.036331 0.652 159.05545 1.869 161.023438 0.637 161.05983 1.515 162.031189 1.601 163.039078 14.003 171.044235 4.878 172.052155 0.439 173.059906 4.336 173.521347 0.841 173.524109 2.536 173.527893 1.051 173.531219 0.65 175.039322 1.843 177.054794 0.358 178.026245 10.203 179.034042 2.53 189.018326 0.301 189.054993 1.052 191.034058 0.437 199.0392 1.32 200.047012 0.474 201.05484 1.291 202.026337 0.433 203.03421 0.934 205.049866 3.132 206.021255 12.815 207.005966 0.697 207.017548 0.371 207.029083 64.828003 207.040543 0.443 215.034134 0.795 216.041809 0.295 217.049911 10.819 219.029373 1.706 233.0448 4.226 243.028992 0.405 244.037003 0.577 245.029984 0.7 245.03273 0.443 245.044708 100.0 245.056427 0.503 245.05957 0.53 263.055237 52.793999 451.065521 4.137 469.076385 2.184 END IONS BEGIN IONS TITLE=CCMSLIB00010150624 PEPMASS=469.077 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=MCE-DRUG NAME=cromolyn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2c(cccc2OCC(O)COc2cccc3c2c(=O)cc(C(=O)O)o3)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150624 SCANS=20900 57.033421 11.19 68.996933 7.017 79.054031 1.15 89.038399 1.228 91.054161 1.643 93.069519 1.591 95.049072 2.901 103.054039 10.563 105.033463 1.246 105.06974 2.071 107.049026 2.766 111.044098 1.705 115.054092 3.944 117.069687 2.054 121.064636 6.871 131.049026 5.974 137.023438 3.219 143.049072 1.56 145.028519 1.174 145.064575 2.704 147.044022 11.467 149.059647 6.718 155.048523 1.336 159.055542 1.477 161.059799 2.337 163.039032 21.601 171.044281 4.76 173.059875 4.636 173.527893 1.621 173.531219 1.002 175.039459 2.843 179.033875 3.903 189.055527 1.115 199.039261 1.761 201.05481 1.992 203.034393 1.064 205.049881 4.831 206.021301 12.245 207.005966 1.075 207.02919 100.0 215.034149 1.226 217.049973 9.412 219.029572 2.632 233.044952 3.762 245.044769 95.434998 263.055267 81.436996 451.065521 6.381 469.076385 3.37 END IONS BEGIN IONS TITLE=CCMSLIB00010150625 PEPMASS=469.077 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=MCE-DRUG NAME=cromolyn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2c(cccc2OCC(O)COc2cccc3c2c(=O)cc(C(=O)O)o3)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150625 SCANS=20901 57.033371 11.19 68.996933 7.017 79.054031 1.15 89.038399 1.228 91.054161 1.643 93.069519 1.591 95.049072 2.901 103.054039 10.563 105.033463 1.246 105.06974 2.071 107.049026 2.766 111.044098 1.705 115.054092 3.944 117.069687 2.054 121.064636 6.871 131.049026 5.974 137.023438 3.219 143.049072 1.56 145.028519 1.174 145.064575 2.704 147.044022 11.467 149.059647 6.718 155.048523 1.336 159.055542 1.477 161.059799 2.337 163.039032 21.601 171.044281 4.76 173.059875 4.636 175.039459 2.843 179.033875 3.903 189.055527 1.115 199.039261 1.761 201.05481 1.992 203.034393 1.064 205.049881 4.831 206.021301 12.245 207.029221 100.0 215.034149 1.226 217.049973 9.412 219.029572 2.632 233.045212 1.741 245.045105 11.243 END IONS BEGIN IONS TITLE=CCMSLIB00010150626 PEPMASS=469.077 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=MCE-DRUG NAME=cromolyn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2c(cccc2OCC(O)COc2cccc3c2c(=O)cc(C(=O)O)o3)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150626 SCANS=20902 57.033379 2.087 173.531219 1.492 207.028946 24.987 233.044479 2.108 245.044601 87.208 263.055084 100.0 451.065613 9.501 469.076385 5.017 END IONS BEGIN IONS TITLE=CCMSLIB00010150627 PEPMASS=469.077 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=MCE-DRUG NAME=cromolyn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1cc(=O)c2c(cccc2OCC(O)COc2cccc3c2c(=O)cc(C(=O)O)o3)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150627 SCANS=20903 57.033581 3.89 173.527893 1.699 207.005966 1.126 207.029221 50.505001 233.044998 3.942 245.04483 100.0 263.05542 85.333 451.065247 2.424 END IONS BEGIN IONS TITLE=CCMSLIB00010150628 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150628 SCANS=20904 42.033916 17.528 44.049583 6.351 55.017948 4.862 58.065163 22.363001 67.041656 10.105 68.049492 7.477 69.033501 8.553 71.048996 8.964 78.033867 5.857 80.0495 10.091 82.065056 57.277 84.080688 31.798 94.065071 29.917 105.044823 11.302 108.044411 8.265 111.047966 5.417 112.075607 100.0 133.039642 5.768 135.055359 12.638 143.060379 4.955 149.058502 7.619 149.713303 6.493 149.714951 26.468 149.717972 10.027 156.00116 4.831 156.996613 4.312 160.050659 17.187 173.517395 9.697 173.521225 4.159 173.523712 16.548 173.527466 14.099 176.069412 3.733 198.066589 5.15 224.062225 3.733 233.027878 5.47 269.083771 23.013 270.091278 4.014 298.054535 4.294 305.060791 69.211998 328.052368 6.628 343.076233 42.703999 371.071564 52.124001 486.172729 50.633999 END IONS BEGIN IONS TITLE=CCMSLIB00010150629 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150629 SCANS=20905 71.048996 8.964 82.064957 40.962002 84.080635 31.798 94.06501 28.288 112.075539 100.0 149.715302 9.319 173.517395 9.697 173.524094 16.548 173.527588 14.099 305.061279 69.211998 343.077209 31.915001 371.072266 45.34 486.172729 50.633999 END IONS BEGIN IONS TITLE=CCMSLIB00010150630 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150630 SCANS=20906 82.064949 66.383003 84.080627 51.532001 94.06498 45.842999 112.075493 78.213997 173.524094 26.818001 305.061127 100.0 343.076843 51.722 371.072784 16.039 END IONS BEGIN IONS TITLE=CCMSLIB00010150631 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150631 SCANS=20907 112.075516 25.886 149.715302 18.405001 173.527588 27.844999 486.172729 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150632 PEPMASS=486.17 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=MCE-DRUG NAME=Afatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 INCHIAUX=ULXXDDBFHOBEHA-CWDCEQMOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150632 SCANS=20908 71.048996 8.964 82.064972 19.556999 84.08065 18.549999 94.065071 13.935 112.075562 100.0 173.517395 9.697 305.061432 69.211998 343.077637 25.454 371.072144 45.34 END IONS BEGIN IONS TITLE=CCMSLIB00010150633 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150633 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150633 SCANS=20909 80.049484 4.863 94.028816 3.849 98.999573 5.083 108.044334 3.698 109.052216 4.232 115.054291 5.375 130.065231 2.55 140.049469 4.214 142.065308 2.088 149.715256 14.72 149.717728 7.949 154.005508 2.805 155.060349 2.363 157.07608 2.478 167.060608 3.23 170.060272 3.311 173.516083 6.329 173.520111 8.161 173.523438 9.658 173.526489 4.667 173.529785 6.832 174.054321 4.023 183.079361 2.592 185.071014 2.77 195.055542 3.702 196.08699 3.293 206.071518 3.018 207.05835 6.408 207.079239 5.861 210.066559 5.17 211.074341 5.166 212.082001 4.071 222.066681 3.627 234.066391 3.264 235.074402 8.173 236.082291 2.425 244.027481 20.719999 247.086929 3.027 256.087402 1.989 269.035492 2.511 270.043213 6.876 271.051025 17.614 274.098114 6.758 286.098328 3.753 298.037567 1.956 301.108582 4.421 302.092651 1.994 322.074493 19.808001 328.095642 2.077 329.103485 13.81 336.054108 2.763 337.061554 1.937 349.061066 11.847 350.06897 45.188 351.076721 26.474001 365.079773 100.0 379.096252 17.594999 393.112885 4.298 581.14386 15.665 END IONS BEGIN IONS TITLE=CCMSLIB00010150634 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150634 SCANS=20910 173.516083 8.92 173.519318 11.502 173.529785 9.629 174.054321 5.669 207.05835 9.031 322.074493 9.047 349.060638 15.691 350.068848 40.702 351.076477 37.311001 365.079712 100.0 379.096252 24.798 393.112885 6.057 581.14386 22.077 END IONS BEGIN IONS TITLE=CCMSLIB00010150635 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150635 SCANS=20911 173.516083 9.209 322.074493 9.34 350.068756 32.784 351.076691 38.516998 365.079651 100.0 379.096802 9.113 END IONS BEGIN IONS TITLE=CCMSLIB00010150637 PEPMASS=581.142 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=MCE-DRUG NAME=Lapatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1 INCHI=InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) INCHIAUX=BCFGMOOMADDAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150637 SCANS=20913 173.519318 11.502 174.054321 5.669 207.05835 9.031 349.060638 15.691 350.068909 40.702 351.075653 10.152 365.079742 100.0 379.096069 24.798 393.112885 6.057 END IONS BEGIN IONS TITLE=CCMSLIB00010150638 PEPMASS=868.325 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=MCE-DRUG NAME=Venetoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) INCHIAUX=LQBVNQSMGBZMKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150638 SCANS=20914 43.054317 0.408 44.04953 1.174 51.022961 0.816 55.054222 0.865 56.049461 0.727 58.065136 0.812 63.022945 1.619 65.038574 0.575 69.069801 19.686001 71.085503 1.422 75.02285 0.766 76.030739 0.839 77.038544 1.454 78.046379 4.416 79.054222 0.964 83.085548 1.791 89.038559 0.931 91.054222 2.8 95.049118 1.636 95.085487 0.79 98.999733 0.447 102.046371 7.367 105.044678 1.174 106.065132 2.951 114.046516 0.362 115.054253 41.192001 115.05632 0.647 118.052498 3.544 118.065094 1.44 119.060387 0.738 119.072945 1.477 125.01519 3.439 125.038834 0.443 126.046417 1.508 127.05423 3.054 128.062027 34.785 128.064209 0.546 133.03949 0.397 134.060013 0.796 135.055176 0.404 139.031128 0.944 139.054337 0.688 141.069946 67.497002 141.07254 0.607 141.076324 0.425 142.077759 69.630997 142.080261 0.685 145.06485 4.916 149.015289 3.455 149.698624 0.381 149.70491 0.567 149.706955 0.555 149.712555 1.313 149.71553 2.334 149.721375 0.846 150.046463 0.455 151.030945 2.962 153.057465 0.57 155.060455 2.164 159.080475 3.039 161.034622 0.418 162.023163 8.504 163.030899 40.847 164.049622 0.821 165.046692 1.257 169.076187 1.551 173.515381 1.735 173.521423 1.591 173.522736 2.937 173.52597 2.54 173.534012 1.145 177.037567 0.516 177.046753 100.0 177.056595 0.696 179.060638 0.77 181.076141 1.178 191.062302 4.199 195.091629 0.571 208.063354 1.696 209.07132 0.49 221.071198 1.459 224.058258 0.771 233.109573 27.964001 235.050735 0.458 236.058197 5.873 236.082092 0.712 237.066208 4.397 237.089905 0.712 249.06572 0.903 250.073761 1.702 251.069138 0.601 251.081635 1.421 252.113327 9.136 260.08197 2.069 264.076996 18.865999 265.084961 0.591 278.092957 4.971 278.128998 0.572 279.100525 0.405 292.108368 1.708 294.148254 1.88 295.155701 6.105 321.134857 31.048 636.226257 1.213 END IONS BEGIN IONS TITLE=CCMSLIB00010150639 PEPMASS=868.325 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=MCE-DRUG NAME=Venetoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) INCHIAUX=LQBVNQSMGBZMKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150639 SCANS=20915 55.054207 1.777 69.069771 40.442001 71.085487 2.921 83.085587 3.679 95.085533 1.622 115.054024 2.489 125.015007 4.995 128.061935 16.047001 139.031204 1.939 141.069946 10.288 142.077652 25.34 145.064911 4.015 149.015015 2.258 149.712555 2.697 151.03096 6.086 155.060837 1.607 159.080444 2.65 162.02298 2.154 163.03096 37.661999 165.046753 2.582 173.515381 3.565 173.534012 2.352 177.046783 100.0 191.062286 8.627 233.10965 57.449001 237.067017 2.241 252.113449 3.574 264.077393 8.135 278.093353 6.106 292.108307 1.928 294.148254 3.863 295.155762 12.542 321.135132 57.647999 636.226257 2.493 END IONS BEGIN IONS TITLE=CCMSLIB00010150640 PEPMASS=868.325 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=MCE-DRUG NAME=Venetoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) INCHIAUX=LQBVNQSMGBZMKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150640 SCANS=20916 55.054207 4.539 69.069656 57.728001 115.054024 6.358 125.015007 12.758 128.061935 40.992001 139.031204 4.952 141.069946 26.281 142.077652 64.730003 145.064911 10.255 149.015015 5.768 151.030975 9.155 155.060837 4.106 159.080444 6.768 162.02298 5.501 163.03093 96.205002 165.046844 6.596 173.515778 9.107 173.534561 5.768 177.046799 100.0 191.061554 5.341 237.067017 5.724 252.113449 9.131 264.077393 20.782 278.093353 15.599 292.108307 4.924 321.13562 40.756001 END IONS BEGIN IONS TITLE=CCMSLIB00010150641 PEPMASS=868.325 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=MCE-DRUG NAME=Venetoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) INCHIAUX=LQBVNQSMGBZMKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150641 SCANS=20917 69.069855 40.442001 71.085487 2.921 83.085587 3.679 95.085533 1.622 151.030945 6.086 163.030975 35.925999 165.046646 2.38 173.51532 3.354 173.53392 2.05 177.046768 100.0 191.062393 8.627 233.109406 49.353001 294.148254 3.863 295.15564 12.542 321.134827 57.647999 END IONS BEGIN IONS TITLE=CCMSLIB00010150642 PEPMASS=868.325 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=MCE-DRUG NAME=Venetoclax [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) INCHIAUX=LQBVNQSMGBZMKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150642 SCANS=20918 69.069695 14.784 149.712555 4.694 163.031067 10.557 173.514999 5.547 173.533554 4.095 177.046814 41.895 191.062622 3.008 233.109848 100.0 295.156006 9.667 321.135803 26.943001 636.226257 4.339 END IONS BEGIN IONS TITLE=CCMSLIB00010150643 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150643 SCANS=20919 40.01823 0.326 41.026077 0.074 41.038635 4.811 42.033833 0.282 43.017731 0.099 43.029144 0.124 43.054222 0.461 44.023594 0.234 44.04945 0.393 45.033421 0.136 45.044754 0.431 46.968155 2.649 51.022953 0.297 52.018173 11.003 53.026051 0.047 53.038586 1.369 53.997482 0.04 54.021248 0.559 54.033829 0.124 55.029083 2.404 56.036903 0.073 56.049484 0.22 57.044769 0.113 57.057293 0.085 57.069824 1.3 58.06509 0.284 59.045639 0.067 59.049049 4.209 61.010681 0.055 62.018559 0.077 64.018135 0.089 64.978615 6.683 64.982666 0.065 65.013382 2.72 66.02121 0.273 66.033783 0.127 67.02903 2.243 67.041603 0.433 68.049431 2.348 70.064995 1.143 71.048981 0.287 71.085442 0.508 72.93708 0.08 77.013351 1.822 78.033775 1.285 79.028999 0.657 80.036896 0.057 80.049423 0.807 81.032082 0.441 81.044731 0.138 82.039917 1.863 82.052528 0.04 82.989174 1.216 83.047783 0.215 85.101143 0.175 88.075577 1.486 90.033829 0.068 91.029007 0.053 92.024261 4.759 92.036957 0.041 93.032097 0.062 93.044731 0.094 94.039909 1.005 94.052597 0.04 94.989204 0.088 95.023926 0.121 95.060303 0.586 96.044334 0.358 102.091194 0.139 104.024231 5.013 105.009903 0.299 105.032166 0.054 105.04467 5.173 105.048912 0.055 106.039902 0.323 106.086205 1.18 107.03524 0.072 107.047768 0.488 107.060326 0.403 108.042999 2.358 108.055534 0.106 109.050835 1.465 110.058723 0.084 112.050552 0.046 112.990662 0.062 112.999725 2.629 113.009163 0.078 117.044769 0.041 119.032684 0.04 119.035149 7.373 119.037247 0.106 119.04007 0.056 121.050819 0.778 122.034828 0.049 122.071198 0.977 123.055176 0.076 125.0709 0.185 130.039948 0.042 131.029419 0.055 131.035156 10.121 131.040298 0.072 131.047699 0.047 132.043015 0.248 132.055588 3.858 133.050827 1.372 134.058716 0.813 134.071228 1.223 135.020676 0.051 135.053894 1.549 135.066467 0.096 136.050522 0.04 136.055588 0.206 136.061722 35.596001 136.064117 0.543 136.066696 0.284 136.070435 0.158 136.086456 0.102 137.045746 3.277 137.048065 0.037 142.039871 0.033 143.035172 0.176 144.043121 0.08 147.066589 0.04 148.061752 2.524 149.045731 7.655 149.069763 0.102 149.082169 3.487 149.709549 0.078 149.713623 0.048 149.715439 0.157 149.724106 0.077 149.732422 0.037 150.066208 0.42 152.081833 0.386 153.031067 0.357 157.050812 0.262 158.058716 0.131 159.052231 0.038 159.054367 0.041 159.056503 0.061 159.059097 0.275 159.066483 38.819 159.074265 0.238 159.076431 0.117 160.05069 0.037 160.061783 0.142 161.06958 0.652 162.077744 0.157 163.959183 0.11 166.072403 0.046 173.521362 0.063 173.524124 0.082 173.526245 0.054 174.077499 0.054 175.085983 0.038 176.052963 0.038 176.057251 0.243 176.064301 0.2 176.068344 0.066 176.073364 0.081 176.078568 0.11 176.081329 0.278 176.084 0.6 176.086044 0.462 176.093094 100.0 176.102158 0.641 176.104797 0.176 176.107162 0.126 176.110184 0.133 176.114975 0.056 176.121735 0.187 176.129288 0.272 176.139374 0.091 177.077209 5.073 177.097519 0.115 177.103134 0.085 178.061127 0.091 182.023193 0.084 192.088196 0.235 194.103729 0.188 206.103745 4.896 212.033768 0.108 222.09874 0.115 240.064819 2.312 240.093369 0.076 252.064667 0.377 270.075165 2.557 270.28006 0.069 288.010895 0.189 288.025391 0.152 288.085663 29.044001 288.145691 0.142 288.161346 0.212 288.289917 4.77 END IONS BEGIN IONS TITLE=CCMSLIB00010150644 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150644 SCANS=20920 41.038574 3.629 42.033779 0.826 43.017731 0.289 43.054222 1.35 44.022156 0.185 44.024204 0.212 44.04945 1.151 45.033421 0.397 45.044624 0.334 46.968014 0.653 55.028927 0.432 57.069824 3.807 58.064991 0.62 59.045639 0.195 59.049049 12.329 61.010681 0.161 62.018559 0.225 64.978539 10.195 64.982666 0.19 68.049324 0.665 70.064987 3.348 71.048981 0.84 71.085442 1.487 80.049469 0.268 82.03978 1.74 82.989151 1.172 85.101143 0.514 88.075577 4.353 94.039742 0.725 94.98922 0.248 95.06002 0.387 102.091194 0.408 105.009903 0.875 105.044472 1.381 106.086205 3.457 107.060318 0.555 108.042938 0.57 108.055412 0.238 109.050728 0.81 112.990662 0.183 112.999733 7.7 113.009163 0.229 119.035057 2.885 121.050697 0.697 122.071091 1.366 131.035156 0.926 132.055557 4.461 133.05072 0.318 134.058899 0.299 134.071075 1.365 135.053848 3.76 136.061707 31.358 136.070892 0.464 136.086456 0.3 137.045731 1.958 148.061737 5.109 149.045731 3.904 149.06987 0.298 149.082184 4.445 150.066238 0.52 152.081818 1.047 153.031067 1.046 159.066513 28.709 161.069366 0.686 162.077744 0.459 163.959183 0.322 173.521149 0.185 173.524536 0.219 174.077072 0.159 176.057251 0.711 176.06456 0.587 176.093201 100.0 176.12207 0.548 176.129288 0.798 176.139374 0.266 177.077255 11.436 177.097519 0.337 177.103134 0.25 182.023193 0.245 192.088196 0.689 194.103729 0.55 206.103806 12.091 212.033768 0.317 222.09874 0.338 240.064819 6.77 240.093369 0.222 252.064667 1.105 270.075165 7.49 270.28006 0.202 288.010895 0.554 288.025391 0.445 288.085663 85.068001 288.145691 0.416 288.161346 0.622 288.289917 13.971 END IONS BEGIN IONS TITLE=CCMSLIB00010150645 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150645 SCANS=20921 41.038517 7.04 42.033733 1.603 43.017731 0.561 43.054142 2.619 44.049385 2.233 45.033421 0.771 45.044624 0.648 46.968014 1.267 55.028927 0.838 57.069729 7.318 58.064941 1.202 59.048962 23.915001 64.978477 19.775 68.049324 1.291 70.06488 6.493 71.048935 1.63 71.085281 1.515 80.049469 0.52 82.039764 3.375 82.989075 2.274 88.075462 5.087 94.039742 1.407 94.989128 0.479 95.06002 0.751 105.009865 1.698 105.044472 2.678 106.086014 1.584 107.060242 1.076 108.042938 1.106 108.055412 0.462 109.050659 1.571 112.999634 10.776 119.035011 5.597 121.050758 1.351 122.071037 2.65 131.035156 1.797 132.055511 8.653 133.05072 0.617 134.058899 0.58 134.071045 2.648 135.053787 7.293 136.06163 52.575001 136.070892 0.899 137.045715 3.798 148.061691 9.911 149.045746 7.572 149.06987 0.579 149.082138 8.622 150.066147 1.009 152.08168 2.031 159.066483 55.687 161.069275 1.331 162.077744 0.89 176.093201 100.0 176.121857 0.566 176.129211 0.763 177.07724 22.181999 177.098038 0.654 177.103455 0.485 182.023193 0.475 192.088074 1.336 206.104065 2.061 212.033752 0.547 240.065109 2.596 252.064743 0.668 END IONS BEGIN IONS TITLE=CCMSLIB00010150646 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150646 SCANS=20922 57.069809 0.328 59.049133 0.763 88.075493 0.366 106.086174 1.89 112.999763 1.024 136.061691 6.227 153.031067 0.854 159.066299 0.302 163.959183 0.379 176.093109 22.528999 194.103806 0.433 206.103683 6.885 240.064728 1.09 270.075104 8.805 288.010895 0.652 288.025391 0.523 288.085663 100.0 288.145691 0.488 288.161346 0.731 288.289886 16.424 END IONS BEGIN IONS TITLE=CCMSLIB00010150647 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150647 SCANS=20923 41.038685 1.846 42.033943 0.231 43.054337 0.98 44.022156 0.185 44.024204 0.212 44.04958 0.559 57.069923 3.807 58.065117 0.251 59.045639 0.195 59.049145 11.225 61.010681 0.161 62.018559 0.225 64.978691 3.798 64.982666 0.19 70.065109 2.821 71.049042 0.676 71.085526 1.487 82.039841 0.398 82.989243 0.957 85.101143 0.514 88.075645 4.353 94.039742 0.252 94.989304 0.248 102.091194 0.408 105.009972 0.461 106.086266 3.457 107.060585 0.162 109.051018 0.194 112.990662 0.183 112.999809 7.7 113.009163 0.229 119.035324 0.478 121.050522 0.232 122.071312 0.318 132.05574 1.086 134.071152 0.739 135.054077 0.92 136.061752 31.358 136.086456 0.3 137.045853 0.353 148.061798 3.033 149.045731 0.593 149.082245 2.381 150.066483 0.181 152.081985 0.836 153.031067 1.046 159.066559 19.219 161.069565 0.347 173.521149 0.185 173.524536 0.219 174.077072 0.159 176.057251 0.711 176.06456 0.587 176.093216 100.0 176.122177 0.548 176.129333 0.798 176.139374 0.266 177.077271 6.686 177.096588 0.191 177.102661 0.174 192.088379 0.418 194.103683 0.55 206.103836 12.091 212.033783 0.317 222.09874 0.338 240.064774 6.77 240.093369 0.222 252.064651 1.105 270.075348 3.151 270.28006 0.202 288.085938 1.768 288.290344 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010150648 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150648 SCANS=20924 41.038517 7.04 42.033733 1.603 43.017731 0.561 43.054142 2.619 44.049385 2.233 45.033421 0.771 45.044624 0.648 46.968014 1.267 55.028927 0.838 57.069729 7.318 58.064941 1.202 59.048962 23.915001 64.978477 19.775 68.049324 1.291 70.06488 6.493 71.048935 1.63 71.085281 1.515 80.049469 0.52 82.039757 3.375 82.989075 2.274 88.075462 5.087 94.039742 1.407 94.989128 0.479 95.06002 0.751 105.009865 1.698 105.044487 2.678 106.086014 1.584 107.060242 1.076 108.042938 1.106 108.055412 0.462 109.050659 1.571 112.999611 10.776 119.034996 5.597 121.050758 1.351 122.071037 2.65 131.035156 1.797 132.055511 8.653 133.05072 0.617 134.058899 0.58 134.071045 2.648 135.053802 7.293 136.06163 52.575001 136.070892 0.899 137.045715 3.798 148.061707 9.911 149.045746 7.572 149.06987 0.579 149.082138 8.622 150.066147 1.009 152.08168 2.031 159.066483 55.687 161.069275 1.331 162.077744 0.89 176.093201 100.0 176.121857 0.566 176.129211 0.763 177.07724 22.181999 177.098038 0.654 177.103455 0.485 182.023193 0.475 192.088074 1.336 206.104065 2.061 212.033752 0.547 240.065109 2.596 252.064743 0.668 END IONS BEGIN IONS TITLE=CCMSLIB00010150649 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150649 SCANS=20925 57.069809 0.328 59.049133 0.763 88.075493 0.366 106.086174 1.89 112.999763 1.024 136.061737 6.227 153.031067 0.854 159.066299 0.302 163.959183 0.379 176.093155 22.528999 194.103806 0.433 206.103714 6.885 240.064728 1.09 270.075134 8.805 288.010895 0.652 288.025391 0.523 288.085663 100.0 288.145691 0.488 288.161346 0.731 288.289886 16.424 END IONS BEGIN IONS TITLE=CCMSLIB00010150650 PEPMASS=288.086 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=MCE-DRUG NAME=147127-19-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O INCHI=InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1 INCHIAUX=SGOIRFVFHAKUTI-LURJTMIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150650 SCANS=20926 41.038685 1.846 42.033943 0.231 43.054337 0.98 44.022156 0.185 44.024204 0.212 44.04958 0.559 57.069923 3.807 58.065117 0.251 59.045639 0.195 59.049175 11.225 61.010681 0.161 62.018559 0.225 64.978722 3.798 64.982666 0.19 70.065109 2.821 71.049042 0.676 71.085526 1.487 82.039841 0.398 82.989243 0.957 85.101143 0.514 88.075645 4.353 94.039742 0.252 94.989304 0.248 102.091194 0.408 105.009972 0.461 106.086266 3.457 107.060585 0.162 109.051018 0.194 112.990662 0.183 112.999847 7.7 113.009163 0.229 119.035324 0.478 121.050522 0.232 122.071312 0.318 132.05574 1.086 134.071152 0.739 135.054077 0.92 136.061783 31.358 136.086456 0.3 137.045853 0.353 148.061859 3.033 149.045731 0.593 149.082291 2.381 150.066483 0.181 152.081985 0.836 153.031067 1.046 159.066574 19.219 161.069565 0.347 173.521149 0.185 174.077072 0.159 176.057251 0.711 176.06456 0.587 176.093216 100.0 176.122177 0.548 176.129333 0.798 176.139374 0.266 177.077255 6.686 177.096588 0.191 177.102661 0.174 192.088379 0.418 194.103683 0.55 206.103821 12.091 212.033783 0.317 222.09874 0.338 240.064774 6.77 240.093369 0.222 252.064651 1.105 270.075256 3.151 270.28006 0.202 288.085938 1.768 288.290344 0.666 END IONS BEGIN IONS TITLE=CCMSLIB00010150651 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150651 SCANS=20927 58.064915 100.0 58.068348 2.419 63.022907 0.723 77.03846 0.818 89.038513 5.501 90.046478 0.834 95.04908 1.367 103.054176 1.552 105.03344 1.158 115.054291 0.961 116.049393 7.25 130.065063 6.031 131.072876 33.098999 132.080734 3.68 133.088562 4.735 143.072845 1.865 144.080704 3.354 145.088531 5.701 146.096252 3.955 147.067795 1.525 148.075592 0.831 149.700287 0.778 149.703369 1.166 149.706543 1.426 149.709763 2.294 149.713287 2.275 149.715775 5.75 149.719116 2.34 149.723022 1.94 149.726288 1.874 149.729584 1.308 149.732559 0.794 149.738708 0.724 150.046387 1.429 152.062027 2.043 159.06781 7.045 160.075729 2.771 161.083496 5.073 162.090714 2.677 172.075607 1.8 173.51683 2.581 173.521545 3.191 173.524124 3.805 173.527374 3.399 174.091446 39.063999 175.062805 1.884 175.099319 4.228 176.062119 2.924 176.107071 9.344 177.078598 3.155 178.077744 2.159 181.065002 0.904 190.08638 2.536 191.094284 1.707 192.101883 5.001 238.122833 1.121 252.102066 2.689 264.102173 1.376 266.11795 11.013 282.113525 2.316 284.128723 9.708 295.121338 5.296 296.128632 3.453 297.136414 15.85 298.143707 1.169 310.144897 5.552 386.175751 7.512 609.297668 7.394 END IONS BEGIN IONS TITLE=CCMSLIB00010150652 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150652 SCANS=20928 58.064915 100.0 58.068348 2.419 145.088501 1.861 146.09613 3.955 160.075699 2.73 161.083633 2.323 162.090714 2.677 173.51683 2.581 173.527451 3.399 174.091507 32.716 175.099411 4.228 176.107117 9.344 177.078735 3.155 190.086655 1.993 191.094284 1.707 192.101868 5.001 266.118561 10.141 282.113983 2.316 284.129242 6.159 295.121338 5.296 296.129028 3.453 297.136932 15.432 310.144897 5.552 386.176697 5.672 609.297668 7.394 END IONS BEGIN IONS TITLE=CCMSLIB00010150653 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150653 SCANS=20929 58.064877 100.0 58.06834 3.184 145.088501 2.581 146.09613 5.485 160.075699 3.786 161.083633 3.222 162.090714 3.713 173.517166 3.386 174.091492 45.372002 175.099503 5.008 176.107132 12.959 177.078735 4.376 190.08667 2.764 192.101807 6.935 266.118561 14.064 282.113983 3.212 284.129517 5.552 295.121643 3.76 296.128571 4.789 297.136963 12.503 310.144531 7.699 386.17746 5.039 END IONS BEGIN IONS TITLE=CCMSLIB00010150654 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150654 SCANS=20930 58.064896 34.435001 173.51651 34.791 173.527451 45.978001 609.297668 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150655 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150655 SCANS=20931 58.064941 100.0 58.068356 2.419 173.516846 2.581 174.091568 14.284 175.099319 4.228 176.107071 4.582 190.086624 1.614 191.094284 1.707 192.101929 4.608 266.11853 1.67 284.129059 6.159 295.121185 5.296 296.129761 2.261 297.136932 15.432 310.145782 2.217 386.176239 5.672 END IONS BEGIN IONS TITLE=CCMSLIB00010150656 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150656 SCANS=20932 58.064865 100.0 58.06834 3.184 145.088501 2.581 146.09613 5.485 160.075699 3.786 161.083633 3.222 162.090714 3.713 174.091507 45.372002 175.099503 5.008 176.107132 12.959 177.078735 4.376 190.08667 2.764 192.101807 6.935 266.118622 14.064 282.113983 3.212 284.129517 5.552 295.121643 3.76 296.128571 4.789 297.137146 12.503 310.144867 7.699 386.17746 5.039 END IONS BEGIN IONS TITLE=CCMSLIB00010150657 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150657 SCANS=20933 58.064896 34.435001 173.527451 45.978001 609.297668 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150658 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=tubocurarine [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c3c(cc(OC)c1O)CC[N+](C)(C)[C@@H]3Cc1cc(c(O)cc1)O2 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150658 SCANS=20934 58.064941 100.0 58.068356 2.419 58.069962 1.888 173.516571 2.351 174.091553 14.284 175.099319 4.228 176.107071 4.582 190.086624 1.614 191.094284 1.707 192.101929 4.608 266.11853 1.67 284.129364 6.159 295.121307 5.296 296.129761 2.261 297.13678 15.432 310.145782 2.217 386.176361 5.672 END IONS BEGIN IONS TITLE=CCMSLIB00010150659 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150659 SCANS=20935 40.018261 21.514 40.020351 0.027 41.0261 0.043 42.033936 0.029 44.013165 0.036 50.015129 0.098 51.022945 3.895 52.01823 1.518 53.002251 0.207 53.013493 0.042 53.038548 0.289 54.033867 0.032 55.029133 0.143 58.028774 0.634 61.010551 0.207 65.038528 0.059 66.02124 0.09 67.005432 0.023 67.025909 0.034 67.02906 23.253 67.031158 0.239 67.054268 0.028 68.009903 0.025 68.013077 17.986 68.015228 0.173 68.017258 0.038 68.037529 0.156 77.038521 2.936 77.0411 0.03 78.046295 0.036 79.021111 0.06 79.054115 4.116 79.0569 0.032 79.059364 0.079 79.062218 0.056 88.95253 0.064 94.016319 0.033 94.96756 0.024 94.990234 0.025 95.007477 0.028 95.012222 0.058 95.015015 0.044 95.017647 0.093 95.020264 0.389 95.023964 94.442001 95.026825 1.184 95.029823 0.234 95.031715 0.09 95.035027 2.632 95.039185 0.057 95.041206 0.032 95.044708 0.031 95.049057 3.787 95.052689 0.045 95.056458 0.053 97.007759 0.063 97.028183 0.054 102.046402 0.059 103.054169 3.07 105.044662 0.618 105.069794 28.9 105.073128 0.186 105.076897 0.517 105.082664 0.34 105.086182 0.24 105.090996 0.104 105.095848 0.059 113.017822 0.032 113.024452 0.216 113.027283 0.056 113.029724 0.244 113.032074 0.107 113.0345 73.535004 113.03656 0.204 113.038582 0.473 113.041924 1.101 113.048752 0.728 113.052757 0.552 113.058426 0.258 113.063614 0.143 113.068863 0.084 115.038704 0.179 123.005394 0.068 139.000381 0.355 141.015976 0.09 141.024963 0.075 141.032257 0.145 141.039719 0.555 141.045181 0.34 141.059479 0.113 141.065811 100.0 141.068405 0.287 141.070969 0.148 141.07431 0.055 141.086182 0.813 141.091476 0.891 141.099014 0.34 141.106354 0.145 141.113937 0.111 149.716522 0.084 157.011002 0.506 166.921799 0.036 166.995453 0.539 185.006348 0.229 245.130753 0.452 245.135849 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010150660 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150660 SCANS=20936 40.018265 0.149 51.022991 0.098 53.038418 0.127 61.010517 0.207 67.028946 0.627 68.012939 1.576 68.037758 0.156 77.038467 0.39 79.021111 0.06 79.054077 4.116 79.059364 0.079 79.062218 0.056 95.023918 15.822 95.030518 0.161 95.035057 0.348 95.048981 1.955 95.056458 0.053 97.007759 0.063 103.054161 3.07 105.044632 0.353 105.069786 28.9 105.077057 0.517 105.082664 0.34 105.086182 0.24 105.090996 0.104 105.095848 0.059 113.024544 0.216 113.034439 73.535004 113.042198 1.101 113.048714 0.728 113.052727 0.552 113.058426 0.258 113.063614 0.143 113.068863 0.084 115.038612 0.179 139.000565 0.103 141.024963 0.075 141.032257 0.145 141.039719 0.555 141.045181 0.34 141.065781 100.0 141.086182 0.813 141.091476 0.891 141.099014 0.34 141.106354 0.145 141.113937 0.111 157.011078 0.265 166.99556 0.539 185.006348 0.229 245.130753 0.452 245.135849 0.148 END IONS BEGIN IONS TITLE=CCMSLIB00010150661 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150661 SCANS=20937 40.018265 0.202 51.022991 0.133 53.038418 0.172 61.010517 0.282 67.028946 0.853 68.012939 2.143 68.03759 0.097 77.038467 0.531 79.021111 0.081 79.054077 5.597 79.059364 0.107 79.062218 0.077 95.02388 21.517 95.030182 0.219 95.035057 0.474 95.048981 2.658 95.056458 0.072 97.007759 0.086 103.054161 4.174 105.044632 0.481 105.069794 39.300999 105.077049 0.703 105.082687 0.462 105.086197 0.326 105.090996 0.141 105.095848 0.081 113.024544 0.294 113.034439 100.0 113.042175 1.497 113.048729 0.99 113.05265 0.75 113.058426 0.351 113.063568 0.195 113.068863 0.115 115.038612 0.243 139.000565 0.141 141.06601 0.612 157.011078 0.361 END IONS BEGIN IONS TITLE=CCMSLIB00010150662 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150662 SCANS=20938 68.037796 0.151 95.024033 2.845 105.069778 7.97 105.076981 0.122 105.086227 0.083 113.034454 11.927 113.042137 0.159 113.048645 0.107 113.053078 0.106 141.024857 0.075 141.03215 0.131 141.039734 0.555 141.045181 0.34 141.065781 100.0 141.086288 0.796 141.091492 0.891 141.098953 0.34 141.106094 0.145 141.114182 0.111 166.995529 0.539 185.006409 0.192 245.130753 0.452 END IONS BEGIN IONS TITLE=CCMSLIB00010150663 PEPMASS=245.128 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=MCE-DRUG NAME=Etomidate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1cncn1[C@H](C)c1ccccc1 INCHI=InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 INCHIAUX=NPUKDXXFDDZOKR-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150663 SCANS=20939 68.037804 0.175 95.023956 6.2 95.030014 0.06 95.031464 0.065 105.069763 14.235 105.077126 0.241 105.082626 0.176 105.086121 0.13 113.034439 29.455999 113.042282 0.413 113.048698 0.327 113.05275 0.236 113.063759 0.056 141.025085 0.075 141.032364 0.163 141.039703 0.56 141.065796 100.0 141.086075 0.912 141.091446 0.837 141.099091 0.286 141.106628 0.15 141.113663 0.112 166.995605 0.594 185.006287 0.257 245.135849 0.166 END IONS BEGIN IONS TITLE=CCMSLIB00010150664 PEPMASS=384.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 INCHIAUX=LDXYBEHACFJIEL-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150664 SCANS=20940 40.012833 0.239 40.01825 0.23 42.033882 0.203 44.049545 0.086 50.015137 0.177 51.022957 3.525 52.018188 2.166 53.002224 3.476 53.026028 0.295 53.038586 0.347 54.033836 9.212 55.017853 1.15 55.029079 4.52 55.054028 0.521 57.780407 0.101 63.010292 4.352 64.018143 18.106001 65.02597 0.204 66.021217 1.678 66.033791 2.466 67.041611 0.994 70.064972 2.02 72.080505 0.597 75.022903 0.111 76.018166 0.136 77.038521 0.902 78.033775 4.248 79.005135 0.138 79.029015 0.631 80.036858 1.911 80.049477 0.155 81.020721 0.117 81.044678 7.467 81.046829 0.109 82.028664 0.102 84.080505 0.308 90.021225 7.757 90.033829 0.152 91.029022 2.535 92.013023 0.13 92.024292 0.081 92.036842 0.324 93.020897 0.168 95.04908 0.542 96.04435 0.125 97.075905 9.422 97.07869 0.098 98.07119 0.476 102.033775 0.1 103.028931 0.135 104.049408 0.957 105.041672 0.143 105.044662 26.889999 105.047729 0.332 106.028687 0.392 106.039917 0.526 106.047989 0.079 107.024017 0.156 107.06028 0.116 108.055389 0.299 117.032089 1.355 120.031769 0.111 123.055161 0.152 124.075569 0.417 125.070686 0.092 127.086433 0.198 131.047852 0.089 132.052551 0.079 132.055557 26.723 132.06131 0.202 133.039581 1.705 133.0634 0.485 134.060028 0.518 134.071167 0.085 145.027023 0.657 149.714539 0.29 149.716721 0.447 150.066238 0.519 154.097321 8.101 159.091751 0.084 160.018951 0.566 160.026093 0.392 160.038116 0.176 160.040375 0.204 160.042984 0.652 160.050491 100.0 160.05838 0.621 160.060654 0.316 160.081528 0.628 160.087296 0.09 160.090378 0.197 161.053726 0.273 162.066254 1.279 173.522293 0.254 173.524124 0.249 173.52597 0.273 174.102707 0.095 186.102707 0.219 188.069275 0.746 188.081802 0.392 188.118347 0.216 189.077408 0.343 195.587311 0.269 202.097534 0.216 203.129318 0.396 208.144684 0.187 213.113724 0.133 214.097809 0.643 231.069977 0.323 231.082367 0.302 231.106781 0.119 231.110687 0.378 231.113342 0.387 231.124191 55.403 231.135254 0.148 231.137833 0.396 231.141647 0.099 231.145386 0.091 231.177795 0.294 232.127075 0.435 235.156143 0.279 260.150726 0.588 366.203644 1.319 384.214447 7.386 END IONS BEGIN IONS TITLE=CCMSLIB00010150665 PEPMASS=384.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 INCHIAUX=LDXYBEHACFJIEL-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150665 SCANS=20941 40.01339 0.248 55.028946 0.256 55.053982 0.578 70.064857 2.241 72.080505 0.663 81.044601 0.279 84.080505 0.342 97.075768 7.981 98.071022 0.348 105.04454 0.595 108.055222 0.331 124.075478 0.393 127.086388 0.219 132.055466 4.369 133.039597 0.545 134.060043 0.347 150.066269 0.576 154.097321 8.988 160.018951 0.628 160.026093 0.434 160.050476 100.0 160.081528 0.697 160.090378 0.218 161.053528 0.303 162.066269 1.419 173.521896 0.281 173.526398 0.302 188.069244 0.827 189.077637 0.33 195.587311 0.299 208.144684 0.208 214.098129 0.286 231.069977 0.358 231.082367 0.335 231.124207 56.744999 231.177795 0.326 232.126785 0.482 235.156143 0.309 260.150757 0.653 366.203644 1.464 384.214447 8.195 END IONS BEGIN IONS TITLE=CCMSLIB00010150666 PEPMASS=384.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 INCHIAUX=LDXYBEHACFJIEL-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150666 SCANS=20942 40.01339 0.248 55.028946 0.256 55.053982 0.578 70.064827 2.241 72.080505 0.663 81.044601 0.279 84.080505 0.342 97.075775 7.981 98.07103 0.348 105.04454 0.595 108.055222 0.331 124.075478 0.393 132.055466 4.369 133.039597 0.545 134.060043 0.347 150.066269 0.576 154.097275 0.435 160.018951 0.628 160.026093 0.434 160.050522 100.0 160.081711 0.697 160.090378 0.218 161.053528 0.303 162.066269 1.419 173.527039 0.302 188.069244 0.827 189.077637 0.33 214.098129 0.286 231.124695 1.619 END IONS BEGIN IONS TITLE=CCMSLIB00010150667 PEPMASS=384.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 INCHIAUX=LDXYBEHACFJIEL-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150667 SCANS=20943 70.064827 2.702 72.080414 0.922 97.075699 7.592 98.070976 0.538 127.086388 0.386 154.097214 15.023 160.050354 78.249001 160.081161 0.634 173.521896 0.496 195.587311 0.526 208.144684 0.366 231.069504 0.631 231.124191 100.0 231.177719 0.575 232.126648 0.685 235.156387 0.545 260.150604 1.15 366.203857 1.125 384.214783 1.117 END IONS BEGIN IONS TITLE=CCMSLIB00010150668 PEPMASS=384.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Anagliptin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 INCHIAUX=LDXYBEHACFJIEL-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150668 SCANS=20944 70.065071 0.978 72.08065 0.592 97.075943 2.584 98.07106 0.441 154.097412 15.91 160.050629 13.087 173.525635 0.44 231.070496 0.592 231.082367 0.593 231.124222 100.0 231.177887 0.573 232.126907 0.854 235.155792 0.373 260.15094 0.972 366.203552 2.591 384.214417 14.506 END IONS BEGIN IONS TITLE=CCMSLIB00010150669 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=MCE-DRUG NAME=Tadalafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 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=3 SPECTRUMID=CCMSLIB00010150669 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150669 SCANS=20945 42.269024 0.224 44.049576 0.689 50.015152 0.771 51.022957 23.127001 53.038605 0.543 63.022915 1.291 65.038536 0.398 67.054199 0.34 72.044388 0.699 74.015083 0.253 77.038544 13.87 79.054169 4.445 87.022926 0.839 88.018204 0.264 88.030762 0.273 89.038528 0.463 91.05423 0.24 95.04911 8.387 98.015068 0.359 99.022858 0.259 99.055206 0.741 100.039322 1.633 102.046318 0.308 105.033485 5.439 105.044685 1.644 113.038551 1.946 114.033806 0.51 114.046402 0.444 115.054214 31.114 115.056252 0.491 115.058899 0.248 116.049454 0.963 122.015091 0.229 123.022804 0.181 126.046394 0.235 128.049652 0.214 129.057434 0.249 130.064941 1.491 134.060043 0.231 135.037918 0.318 135.044037 51.904999 135.050003 0.347 135.056381 0.353 140.049484 5.462 141.057281 1.207 142.065155 4.979 149.038696 0.224 149.716125 0.889 149.718765 0.196 150.046478 2.2 151.05423 0.325 152.062027 0.278 154.065063 0.615 160.075836 0.234 163.05423 1.207 164.049637 0.263 164.062073 0.237 167.060516 1.562 168.068329 7.226 169.062592 0.196 169.06488 0.508 169.06749 0.595 169.07164 0.187 169.076111 100.0 169.084686 0.683 169.087234 0.188 170.060211 0.849 171.09166 0.244 173.514496 0.294 173.522751 0.729 173.525009 0.587 173.526947 0.484 173.531982 0.348 174.046585 0.938 175.041962 0.307 175.054367 0.629 176.049667 0.241 176.062225 5.861 177.057419 0.812 177.065475 0.269 177.069977 0.513 178.065201 0.183 178.077866 0.252 181.076218 0.354 182.084091 0.204 183.091934 0.933 185.071045 3.684 187.08696 0.171 189.070038 0.266 191.073059 0.627 192.080551 0.638 193.08876 0.551 197.071014 17.174999 199.086838 0.183 202.065216 0.272 203.073013 2.143 204.080917 18.045 204.086746 0.206 205.084198 0.614 205.088608 5.65 206.096512 1.358 209.071198 0.251 216.081192 1.216 218.096268 0.357 220.076355 0.614 232.075943 3.833 233.083633 1.956 234.091309 0.65 240.113327 26.924 244.075638 0.558 250.086349 2.276 261.078552 0.329 262.086304 14.525 263.090942 0.508 263.093964 2.463 264.101593 1.653 268.091217 0.375 268.108246 57.866001 268.121216 0.216 268.125244 0.293 274.086487 2.805 302.081421 1.878 390.145477 1.363 END IONS BEGIN IONS TITLE=CCMSLIB00010150670 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=MCE-DRUG NAME=Tadalafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 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=3 SPECTRUMID=CCMSLIB00010150670 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150670 SCANS=20946 44.049572 1.628 79.054077 2.091 95.04921 1.507 99.055206 1.752 115.054108 0.756 130.064941 3.523 135.043884 38.473999 135.056381 0.835 142.065109 2.072 154.06485 0.828 169.07608 60.464001 170.060303 2.007 173.514496 0.695 173.527298 1.143 173.531982 0.824 183.0923 1.154 185.071045 1.273 192.080399 1.508 193.088806 1.301 197.070923 10.473 204.080811 11.043 205.088531 13.352 206.096405 3.209 216.081177 2.873 218.096268 0.845 220.076355 1.452 232.075928 7.037 233.083572 4.623 234.090988 1.535 240.113312 16.236 244.075546 1.319 250.086319 5.38 262.086182 18.461 263.090942 1.201 263.093872 5.821 264.10141 3.906 268.108307 100.0 274.086395 6.63 302.081421 4.437 390.145477 3.221 END IONS BEGIN IONS TITLE=CCMSLIB00010150671 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=MCE-DRUG NAME=Tadalafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 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=3 SPECTRUMID=CCMSLIB00010150671 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150671 SCANS=20947 44.049572 2.692 79.054077 3.459 95.04921 2.493 99.055206 2.897 115.054108 1.251 130.065033 5.827 135.043961 57.203999 135.056381 1.381 142.065109 3.426 154.06485 1.369 169.076035 100.0 170.060303 3.32 173.514496 1.15 173.531982 1.362 183.0923 1.909 185.071045 2.106 192.080399 2.495 193.088806 2.152 197.070923 17.320999 204.080811 18.264 205.088531 22.082001 206.096405 5.307 216.081177 4.751 218.096268 1.397 220.076355 2.402 232.075912 11.639 233.083481 7.646 234.090988 2.539 240.113235 6.524 244.075546 2.181 250.086151 2.368 262.086212 30.533001 263.090942 1.986 264.102173 1.818 274.086487 10.964 END IONS BEGIN IONS TITLE=CCMSLIB00010150672 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=MCE-DRUG NAME=Tadalafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 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=3 SPECTRUMID=CCMSLIB00010150672 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150672 SCANS=20948 130.064972 5.142 135.043976 61.441002 169.076248 19.806 173.527298 1.825 197.070938 8.216 232.076096 1.35 233.08374 4.383 240.113312 25.927 250.086197 8.591 262.086151 17.047001 263.093811 9.296 264.101318 6.237 268.108246 100.0 274.085907 2.114 302.081299 7.086 END IONS BEGIN IONS TITLE=CCMSLIB00010150673 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=MCE-DRUG NAME=Tadalafil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3 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=3 SPECTRUMID=CCMSLIB00010150673 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150673 SCANS=20949 130.064713 1.792 135.043686 27.423 169.076416 2.055 240.113434 2.963 250.086609 3.282 262.086212 5.291 263.093964 3.115 264.101227 2.655 268.108337 100.0 302.081635 2.276 390.145477 3.221 END IONS BEGIN IONS TITLE=CCMSLIB00010150674 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=MCE-DRUG NAME=flumethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150674 SCANS=20950 43.017735 4.992 51.022923 2.921 53.038612 0.687 55.017628 1.439 55.054016 1.59 65.038506 1.064 67.053986 3.403 69.033371 2.114 74.015053 0.705 77.038513 3.919 78.046356 1.435 79.054024 4.001 81.069466 2.042 91.054039 10.043 93.069679 7.387 95.048996 4.805 95.085175 3.477 98.014946 0.789 102.046341 2.142 103.054047 1.616 105.044693 0.809 105.069672 8.22 107.085258 9.062 109.064514 2.573 115.053986 2.319 117.069603 4.668 119.085335 6.915 121.06459 50.431999 123.060036 1.388 123.080322 1.411 125.059296 3.423 126.046288 1.646 128.061996 4.704 129.069672 2.82 131.085403 4.531 133.06459 3.858 133.101227 3.43 135.08017 10.907 137.076004 1.684 139.055191 4.975 139.091614 3.062 141.069794 1.972 142.077881 0.604 143.085632 4.071 145.064682 8.205 145.100937 1.697 147.080276 8.533 149.095734 2.35 149.716187 3.701 149.718674 0.639 151.074921 1.707 151.091476 1.403 152.061935 1.252 153.069962 1.452 153.090759 4.276 155.085358 1.039 157.064758 1.444 157.101318 1.286 158.072632 3.342 159.0802 7.319 161.095963 6.216 163.091385 1.27 165.070084 3.455 166.077682 0.889 167.085556 5.971 169.06488 3.396 169.100525 1.299 171.080414 9.563 173.0961 2.85 173.522217 1.625 173.524094 2.208 173.526199 2.214 177.069962 1.317 177.0905 1.733 178.077728 3.006 179.085922 2.869 181.064865 2.452 181.101654 1.491 182.072647 1.184 182.109222 0.929 183.080688 2.296 185.059875 1.296 185.095947 2.879 187.075073 2.123 189.069809 0.955 190.077652 1.06 191.085571 13.23 192.093323 17.915001 193.101471 3.291 194.072586 1.916 195.08046 21.044001 196.088287 2.89 197.096008 2.515 197.132385 0.697 201.089417 1.376 202.077621 1.962 203.085892 1.787 204.093506 1.426 205.064819 9.235 205.101776 1.368 207.116898 10.674 208.088272 3.671 209.096359 3.393 210.10405 10.731 211.111923 2.592 213.091415 2.095 215.085724 1.681 217.101501 1.743 219.080536 10.278 219.117706 1.453 220.088425 11.008 221.096603 3.472 222.104141 7.836 223.075638 1.887 223.111984 3.264 225.091034 1.408 225.127487 7.892 226.078033 0.818 229.10173 2.667 231.080566 1.128 232.088547 1.465 233.096619 2.23 234.103882 1.329 235.111862 47.908001 237.070099 1.044 237.091171 1.352 237.127548 12.57 238.098938 18.525 239.085556 5.081 239.106873 1.782 242.072662 1.516 243.080399 0.813 243.117874 1.594 244.088379 1.186 244.124756 1.079 245.096191 2.743 246.103912 2.088 247.112152 3.13 248.11937 1.26 249.12706 1.348 249.164078 0.702 251.143707 1.819 253.122314 100.0 257.133057 1.337 259.112457 2.475 260.120026 2.493 261.127411 3.091 262.098907 0.634 262.135071 3.31 265.122345 1.323 265.157837 1.468 273.128906 8.141 275.143646 6.832 277.158997 11.324 279.138275 3.781 289.159241 4.655 293.154053 3.932 295.169647 5.645 297.164978 1.55 305.1539 2.63 307.169647 3.316 317.153839 4.891 323.163116 1.692 335.164978 8.282 353.175537 4.29 355.169586 1.591 371.185913 6.394 373.181519 3.25 391.192963 3.617 411.199097 3.491 END IONS BEGIN IONS TITLE=CCMSLIB00010150675 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=MCE-DRUG NAME=flumethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150675 SCANS=20951 43.017735 8.512 55.017628 2.453 55.054016 2.711 67.053947 5.802 69.033333 3.604 79.053993 6.821 81.069466 3.481 91.053993 17.122 93.069664 12.594 95.048912 7.015 95.085175 5.929 103.053947 2.755 105.069649 14.014 107.085258 15.45 109.064514 4.387 115.053886 3.953 117.069565 7.959 119.085297 11.789 121.06456 85.982002 123.060036 2.366 123.080322 2.406 125.059296 5.836 128.061981 3.864 129.069672 4.808 131.085403 7.724 133.06459 6.578 133.101227 5.848 135.08017 18.596001 137.076004 2.872 139.055191 8.482 139.091614 5.221 141.069809 3.362 143.085632 6.941 145.064667 13.988 145.100937 2.894 147.080276 14.548 149.095734 4.007 149.714264 2.282 151.074921 2.911 151.091476 2.392 153.070114 2.476 153.090759 7.291 157.064758 2.463 157.101318 2.193 158.072632 5.697 159.0802 12.478 161.095963 10.597 163.091385 2.165 165.070572 3.925 167.085602 2.778 169.06488 5.789 169.100525 2.215 171.080399 16.304001 173.0961 4.859 173.523346 3.729 173.526962 3.775 177.0905 2.954 179.086243 4.892 181.101837 2.542 183.08075 3.915 185.059875 2.209 185.095917 4.908 187.075073 3.619 191.086227 2.327 192.093445 6.782 193.101593 5.611 195.080627 6.804 196.088333 4.928 197.096054 4.288 201.089417 2.346 203.086151 3.047 204.093506 2.431 205.101776 2.333 207.116913 8.268 208.088272 6.259 209.096512 5.785 210.104233 8.867 211.111938 4.419 213.091415 3.572 217.101654 2.972 219.080734 2.995 219.118164 2.477 220.088531 6.027 221.096756 5.919 222.104141 13.359 223.111984 5.566 225.127701 6.116 229.102112 3.288 233.096863 3.803 235.112 25.379999 237.127533 21.43 238.09903 8.144 239.106873 3.039 243.118393 2.718 245.096252 4.677 246.103821 3.56 247.112457 5.336 248.119202 2.148 249.12706 2.298 251.143707 3.102 253.122406 100.0 257.133057 2.279 259.112793 4.22 260.120026 4.251 261.127411 5.269 262.134766 4.691 265.122345 2.255 265.157837 2.502 273.128906 13.879 275.143646 11.648 277.158997 19.306999 279.138275 6.447 289.159241 7.936 293.154053 6.704 295.169647 9.624 297.164978 2.642 305.1539 4.484 307.169647 5.653 317.153839 8.338 323.163116 2.885 335.164978 14.12 353.175537 7.314 355.169586 2.713 371.185913 10.902 373.181519 5.541 391.192963 6.167 411.199097 5.952 END IONS BEGIN IONS TITLE=CCMSLIB00010150676 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=MCE-DRUG NAME=flumethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150676 SCANS=20952 43.017735 9.899 55.017628 2.853 55.054016 3.153 67.053947 6.748 69.033333 4.192 79.053993 7.933 81.069466 4.049 91.053993 19.914 93.069664 14.647 95.048912 8.159 95.085289 6.895 103.053947 3.205 105.069649 16.299 107.085281 17.969 109.064514 5.102 115.053886 4.598 117.069565 9.256 119.085365 13.711 121.064606 100.0 123.060036 2.752 123.080429 2.5 125.059341 3.376 128.061981 4.494 129.069672 5.592 131.085403 8.984 133.064758 7.651 133.101227 6.801 135.080292 21.628 137.076004 3.34 139.055237 9.865 139.091614 6.072 141.069809 3.91 143.085632 8.073 145.064682 16.268999 145.100937 3.366 147.080414 16.92 149.09581 2.842 151.091476 2.783 153.070114 2.879 157.064758 2.864 157.101318 2.55 158.072632 6.626 159.080353 14.513 161.096024 12.325 163.091385 2.518 165.070572 4.565 167.085602 3.231 169.06488 6.733 169.100525 2.576 171.080582 18.962 173.096222 5.651 179.08577 5.69 181.101837 2.957 183.08075 4.553 185.096176 4.959 187.075287 2.868 191.086227 2.706 192.093445 7.888 193.101593 6.526 195.080627 7.913 196.088333 5.731 197.09552 4.988 203.086151 3.543 204.093506 2.828 205.101776 2.713 207.116913 9.616 208.088272 7.28 209.09642 6.728 210.104233 10.313 211.112 4.173 217.101654 3.457 219.080734 3.483 219.118164 2.881 220.088531 7.01 221.096756 6.884 222.104141 15.538 223.112167 5.055 225.127838 7.113 229.102112 3.824 233.096863 4.422 235.112274 24.921 237.127716 4.012 238.09903 9.471 243.118393 3.162 245.096252 5.44 246.103821 4.14 247.112457 6.206 248.119202 2.498 253.122757 8.984 259.112793 4.908 260.120026 4.944 261.127747 5.666 262.134766 5.456 277.159546 2.785 END IONS BEGIN IONS TITLE=CCMSLIB00010150677 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=MCE-DRUG NAME=flumethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150677 SCANS=20953 107.085243 3.684 121.064468 15.653 123.080116 2.649 125.059334 4.844 135.080078 8.994 147.080353 4.152 149.095734 3.387 151.075348 2.773 153.090912 3.644 159.079819 4.677 161.096176 3.343 171.080292 4.987 173.523346 4.104 177.09079 3.252 185.059875 2.432 185.095367 2.522 197.096542 3.088 211.111526 3.296 213.091431 3.645 223.111877 6.126 235.111832 22.410999 237.127533 19.224001 239.106873 3.344 251.143707 3.297 253.122406 100.0 261.127441 3.303 273.128967 15.276 275.143707 12.075 277.158997 15.775 279.138794 6.127 289.159027 8.475 293.15387 6.965 295.16983 10.593 297.16391 2.753 305.15387 4.935 307.169342 6.222 317.153534 9.178 323.163116 3.176 335.164886 15.541 353.175201 8.05 355.169586 2.986 371.185852 11.999 373.181824 6.099 391.192963 6.788 411.199097 6.551 END IONS BEGIN IONS TITLE=CCMSLIB00010150678 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=MCE-DRUG NAME=flumethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150678 SCANS=20954 95.084946 3.07 107.085213 4.586 119.084976 2.411 121.064445 24.724001 123.080452 2.218 125.059242 5.836 133.064285 3.568 135.080063 15.046 139.055038 2.212 145.064575 2.996 147.080032 8.629 149.095703 4.007 149.714264 2.282 151.074539 2.911 153.090698 7.291 159.080139 6.076 161.095688 4.376 171.080063 7.642 173.095871 2.518 173.526962 3.775 177.090134 2.348 179.087219 2.355 185.095932 4.908 187.074921 3.619 197.096329 3.255 201.089417 2.346 209.09668 2.935 211.112183 4.419 213.0914 3.572 223.111954 5.282 225.127472 3.843 235.111908 25.379999 237.127502 21.43 249.12706 2.298 251.143692 3.102 253.122375 100.0 257.133057 2.279 261.127106 5.269 265.122345 2.255 265.157837 2.502 273.128845 13.155 275.143585 11.648 277.158905 19.306999 279.137848 6.447 289.159454 7.936 293.154236 6.704 295.169464 8.299 297.166016 2.642 305.153931 4.184 307.170013 4.989 317.154236 6.602 335.165161 8.146 353.176117 4.491 371.186157 3.456 373.18103 3.31 END IONS BEGIN IONS TITLE=CCMSLIB00010150679 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150679 SCANS=20955 43.017879 65.591003 50.015125 0.802 51.022953 29.23 53.038605 1.705 55.017853 0.28 55.054237 2.311 63.022907 0.56 65.038544 0.865 67.041649 0.304 69.033409 2.055 70.041267 0.344 77.038536 24.302999 83.049011 3.56 84.056931 0.53 89.038521 0.726 90.046394 0.367 91.054192 3.546 95.049095 24.614 102.046371 0.491 103.054199 0.707 104.0494 32.104 104.051567 0.314 105.033447 26.094999 105.044678 4.189 115.054192 6.169 116.062012 1.116 117.057266 0.791 117.069832 7.475 126.046387 1.017 127.054192 0.62 128.061996 2.208 129.069824 0.771 130.06514 0.452 132.044357 0.357 139.054245 0.541 141.06987 1.037 142.06517 0.297 143.072937 3.21 143.085617 0.274 144.080734 20.851999 144.083542 0.394 145.064835 1.348 147.02623 0.299 149.715744 0.885 149.71756 0.787 150.046494 0.296 152.061966 0.526 153.057297 0.679 155.060379 0.25 158.060135 0.418 158.096436 1.297 167.073029 1.481 168.080856 0.953 171.026367 2.581 171.067947 0.529 172.034271 0.438 172.075745 17.402 173.042267 0.301 173.083511 0.482 173.51825 0.666 173.5224 0.743 173.524567 0.898 173.52739 0.712 173.533508 0.477 185.041946 0.245 186.081665 0.563 186.091431 100.0 186.101303 0.777 187.021301 0.805 187.099304 8.562 438.13855 5.654 END IONS BEGIN IONS TITLE=CCMSLIB00010150680 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150680 SCANS=20956 43.017719 41.409 69.033226 1.991 83.048851 8.231 95.048965 2.201 104.049187 35.686001 105.033272 13.093 144.080688 11.726 172.075775 13.316 173.51825 2.796 173.527878 2.987 173.533508 2.0 186.091492 100.0 187.099304 10.769 438.13855 23.735001 END IONS BEGIN IONS TITLE=CCMSLIB00010150681 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150681 SCANS=20957 43.017712 100.0 69.033226 4.809 83.04882 13.384 95.048965 5.316 104.049179 86.18 105.033272 31.618 144.080704 25.604 172.07576 32.158001 173.527618 7.214 173.533508 4.831 186.091446 85.702003 187.099365 6.851 END IONS BEGIN IONS TITLE=CCMSLIB00010150682 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150682 SCANS=20958 173.51825 6.714 186.091461 100.0 438.13855 56.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010150683 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150683 SCANS=20959 43.017723 36.452999 83.048874 8.231 104.049194 31.697001 105.033279 9.242 144.080673 11.726 172.075775 7.224 173.528168 2.761 186.091537 100.0 187.099304 10.769 END IONS BEGIN IONS TITLE=CCMSLIB00010150684 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150684 SCANS=20960 43.017677 100.0 69.033226 4.809 83.048782 13.384 95.048965 5.316 104.049126 86.18 105.033226 31.618 144.080658 25.604 172.075745 32.158001 173.533508 4.831 186.091415 85.702003 187.099365 6.851 END IONS BEGIN IONS TITLE=CCMSLIB00010150685 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150685 SCANS=20961 173.518478 6.628 186.091415 100.0 438.138489 56.985001 END IONS BEGIN IONS TITLE=CCMSLIB00010150686 PEPMASS=438.137 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=MCE-DRUG NAME=Aleglitazar [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=DAYKLWSKQJBGCS-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150686 SCANS=20962 43.017715 36.452999 83.048851 8.231 104.049187 31.697001 105.033264 9.242 144.080643 11.726 172.075714 7.224 186.091522 100.0 187.099442 10.769 END IONS BEGIN IONS TITLE=CCMSLIB00010150687 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150687 SCANS=20963 40.030872 0.066 41.026066 1.158 41.038631 0.116 42.033875 0.597 44.049492 1.057 50.015148 0.207 51.022942 3.829 52.018192 0.457 52.030754 0.116 53.038589 0.848 54.010086 0.071 54.033836 0.938 54.046436 0.077 55.017853 0.095 56.049484 0.135 58.065155 0.12 63.0229 0.613 64.030716 0.159 65.025963 0.459 65.038536 10.411 66.009956 0.381 66.033783 1.954 66.046349 8.623 66.048447 0.108 67.041595 7.941 68.036842 0.597 68.049408 1.297 76.018105 0.14 77.025955 0.087 78.033768 5.249 79.028999 0.791 79.041588 1.071 80.049416 3.847 81.057228 0.278 82.065033 1.008 90.033768 0.738 91.041573 0.689 91.054039 0.746 92.049416 14.427 92.052826 0.142 92.056305 0.162 93.020859 0.665 93.044662 10.035 93.047241 0.133 93.052658 0.105 93.057213 100.0 93.060608 0.638 93.063103 1.612 93.067886 1.671 93.070763 0.856 93.075089 0.411 94.028656 0.12 94.052483 2.042 94.064987 4.084 95.036469 0.189 95.060249 0.91 96.044327 0.929 105.044662 1.414 107.060303 2.211 107.072876 0.42 108.044281 0.963 108.068138 0.121 109.052155 3.252 109.065002 0.482 109.075951 2.383 110.059944 0.387 117.044662 2.068 118.065208 0.179 119.06028 0.195 121.039558 10.766 121.041809 0.091 121.044571 0.083 121.052116 0.259 121.075951 4.607 122.047401 6.342 122.049652 0.075 123.055206 6.903 123.057465 0.081 124.063255 0.222 125.0709 0.69 126.054886 0.093 133.075867 0.189 134.047409 0.376 135.055222 22.566999 135.057495 0.301 135.060471 0.184 135.091705 1.681 136.063141 0.309 136.099487 1.372 137.04599 0.313 137.061066 0.068 137.064621 0.235 137.070892 84.238998 137.07338 0.24 137.076492 0.318 137.080338 1.208 137.090027 0.731 137.095306 0.558 137.107269 2.266 138.078781 7.443 141.042099 0.878 147.092499 0.161 149.070724 0.079 149.711639 0.08 149.7155 0.448 149.719421 0.131 155.016281 0.326 163.08667 3.006 164.061661 0.277 164.094543 39.042 164.126511 0.251 173.518051 0.23 173.521881 0.263 173.525497 0.302 176.09436 0.32 177.102982 0.174 208.108429 4.677 211.087433 0.161 214.097534 0.156 227.118561 0.271 228.113724 0.54 239.089874 0.171 291.080322 0.244 299.150726 0.414 300.078552 0.506 300.09433 0.432 300.158447 65.436996 300.222839 0.266 300.238922 0.468 300.261444 0.178 455.174805 6.318 END IONS BEGIN IONS TITLE=CCMSLIB00010150688 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150688 SCANS=20964 44.049381 0.256 65.038399 0.778 66.046188 0.806 67.041481 1.068 68.049316 0.467 78.033661 0.281 80.049377 0.249 82.064873 0.494 91.054039 0.746 92.0494 6.2 92.056305 0.162 93.05719 100.0 93.063133 1.612 93.067886 1.671 93.070763 0.856 93.075089 0.411 94.064926 4.084 95.05986 0.166 96.044342 0.27 105.044647 0.19 107.060242 0.606 107.072876 0.42 108.044159 0.715 109.052139 3.252 109.065002 0.482 109.075836 1.256 110.059708 0.214 118.0653 0.179 119.06028 0.195 121.039581 1.087 121.075951 4.607 122.047394 2.823 123.055222 2.717 124.063255 0.222 125.070992 0.181 133.075867 0.189 135.055283 11.651 135.091705 1.681 136.063141 0.309 136.099503 1.372 137.04599 0.313 137.070923 84.238998 137.080521 1.208 137.090027 0.731 137.095306 0.558 137.107254 2.266 138.078812 7.443 141.042099 0.878 147.092499 0.161 155.016281 0.326 163.086746 3.006 164.061661 0.277 164.094559 39.042 164.126511 0.251 173.518051 0.23 173.52095 0.262 173.526321 0.302 176.09436 0.32 177.102982 0.174 208.108459 4.677 211.087433 0.161 214.097534 0.156 227.118561 0.271 228.113724 0.54 239.089874 0.171 291.080322 0.244 299.150726 0.414 300.078552 0.506 300.09433 0.432 300.158447 65.436996 300.222839 0.266 300.238922 0.468 300.261444 0.178 455.174805 6.318 END IONS BEGIN IONS TITLE=CCMSLIB00010150689 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150689 SCANS=20965 44.049381 0.256 65.038399 0.778 66.046188 0.806 67.041481 1.068 68.049316 0.467 78.033661 0.281 80.049377 0.249 82.064873 0.494 91.054039 0.746 92.049278 6.2 93.057098 100.0 93.063408 1.612 93.067772 1.671 93.070625 0.856 93.074936 0.411 94.064919 4.084 95.05986 0.166 96.044342 0.27 105.044647 0.19 107.060242 0.606 107.072762 0.42 108.044159 0.715 109.052109 3.252 109.065002 0.482 109.075836 1.256 110.059708 0.214 118.0653 0.179 119.06028 0.195 121.039581 1.087 121.075928 4.607 122.047394 2.823 123.055176 2.717 124.063072 0.199 133.075867 0.189 135.055252 11.651 135.091675 1.681 136.06311 0.265 136.099365 0.522 137.070862 84.238998 137.080521 1.208 137.089996 0.731 137.095047 0.558 137.107178 1.463 138.078522 0.969 141.042099 0.878 147.092499 0.161 163.086716 1.184 164.09462 2.72 173.518051 0.23 208.10849 3.212 211.087433 0.161 214.097534 0.156 228.114166 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010150690 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150690 SCANS=20966 92.049515 5.543 92.056305 0.188 93.057274 100.0 93.062767 1.213 93.068153 0.822 93.070953 0.741 93.075302 0.352 94.065033 0.297 107.073044 0.329 109.052414 0.383 121.076096 0.7 123.05558 0.371 124.063423 0.257 125.070992 0.21 135.05545 1.48 135.091797 0.383 136.063156 0.358 136.099564 1.591 137.04599 0.363 137.070984 59.570999 137.090103 0.268 137.09581 0.335 137.107285 2.626 138.078827 8.627 155.016281 0.378 163.086746 3.484 164.061661 0.321 164.094559 45.254002 164.126434 0.29 173.525391 0.327 176.09436 0.371 208.108429 5.421 227.118561 0.314 228.113434 0.626 239.089874 0.199 291.080597 0.283 299.151062 0.234 300.158386 26.003 455.174622 0.499 END IONS BEGIN IONS TITLE=CCMSLIB00010150691 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150691 SCANS=20967 92.049461 4.399 93.057243 36.053001 93.062904 0.455 135.055756 0.281 135.091782 0.364 136.099457 0.542 137.071045 22.481001 137.107346 1.141 138.078827 7.708 163.086761 2.703 164.094559 33.903999 164.126617 0.252 173.52095 0.401 173.527191 0.461 177.102982 0.265 208.108459 1.901 228.114059 0.33 291.080048 0.357 299.150574 0.633 300.078552 0.773 300.09433 0.66 300.158478 100.0 300.222839 0.406 300.238922 0.715 300.261444 0.272 455.174805 9.655 END IONS BEGIN IONS TITLE=CCMSLIB00010150692 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150692 SCANS=20968 44.049381 0.256 65.038399 0.778 66.046188 0.806 67.041481 1.068 68.049316 0.467 78.033661 0.281 80.049377 0.249 82.064873 0.494 91.054039 0.746 92.049278 6.2 93.057098 100.0 93.063408 1.612 93.067772 1.671 93.070625 0.856 93.074936 0.411 94.064919 4.084 95.05986 0.166 96.044342 0.27 105.044647 0.19 107.060242 0.606 107.072762 0.42 108.044159 0.715 109.052109 3.252 109.065002 0.482 109.075836 1.256 110.059708 0.214 118.0653 0.179 119.06028 0.195 121.039581 1.087 121.075928 4.607 122.047394 2.823 123.055176 2.717 124.063072 0.199 133.075867 0.189 135.055252 11.651 135.091675 1.681 136.06311 0.265 136.099365 0.522 137.070862 84.238998 137.080521 1.208 137.089996 0.731 137.095047 0.558 137.107178 1.463 138.078522 0.969 141.042099 0.878 147.092499 0.161 163.086716 1.184 164.09462 2.72 173.518433 0.23 208.10849 3.212 211.087433 0.161 214.097534 0.156 228.114166 0.191 END IONS BEGIN IONS TITLE=CCMSLIB00010150693 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150693 SCANS=20969 92.049515 5.543 92.056305 0.188 93.057281 100.0 93.062767 1.213 93.068153 0.822 93.070953 0.741 93.075302 0.352 94.065033 0.297 107.073044 0.329 109.052414 0.383 121.076096 0.7 123.05558 0.371 124.063423 0.257 125.070992 0.21 135.05545 1.48 135.091797 0.383 136.063156 0.358 136.099564 1.591 137.04599 0.363 137.070984 59.570999 137.090103 0.268 137.09581 0.335 137.107285 2.626 138.078827 8.627 155.016281 0.378 163.086746 3.484 164.061661 0.321 164.094559 45.254002 164.126434 0.29 173.525391 0.327 176.09436 0.371 208.108429 5.421 227.118561 0.314 228.113434 0.626 239.089874 0.199 291.080597 0.283 299.151062 0.234 300.158356 26.003 455.174622 0.499 END IONS BEGIN IONS TITLE=CCMSLIB00010150694 PEPMASS=455.175 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=MCE-DRUG NAME=EMPA [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C INCHI=InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 INCHIAUX=KJPHTXTWFHVJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150694 SCANS=20970 92.049461 4.399 93.057243 36.053001 93.062904 0.455 135.055756 0.281 135.091782 0.364 136.099457 0.542 137.071045 22.481001 137.107346 1.141 138.078827 7.708 163.086761 2.703 164.094559 33.903999 164.126617 0.252 173.52095 0.401 177.102982 0.265 208.108459 1.901 228.114059 0.33 291.080048 0.357 299.150574 0.633 300.078552 0.773 300.09433 0.66 300.158447 100.0 300.222839 0.406 300.238922 0.715 300.261444 0.272 455.174805 9.655 END IONS BEGIN IONS TITLE=CCMSLIB00010150695 PEPMASS=501.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Travoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 INCHIAUX=MKPLKVHSHYCHOC-AHTXBMBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150695 SCANS=20971 41.038651 4.916 43.017902 2.691 43.054283 2.662 45.03355 1.03 51.022949 5.474 53.038589 1.165 55.017799 2.827 55.054199 12.709 57.033424 1.264 59.049053 1.132 63.022892 0.993 65.038551 1.836 67.054123 11.254 69.069801 4.949 71.049026 4.712 73.064796 0.43 74.015053 0.431 77.038528 6.183 78.046349 1.655 79.054146 26.497 81.069763 14.051 83.049057 3.2 83.085503 0.739 85.028336 0.883 85.064659 3.322 87.043884 1.405 89.038513 1.356 91.054161 46.146999 91.056778 0.618 93.069778 18.337 95.049065 5.606 95.085449 2.853 97.064468 1.532 99.04409 0.86 101.059593 1.875 102.046341 0.963 103.054153 3.017 104.061981 1.728 105.044685 1.025 105.069809 54.645 106.077682 0.577 107.048988 1.268 107.085457 14.069 109.06469 3.418 109.101143 0.34 111.044006 1.084 113.059601 1.571 115.054176 5.597 116.061966 1.653 117.069809 17.656 118.077652 0.939 119.08548 31.565001 119.087517 0.324 121.064819 2.11 121.101082 2.094 123.080482 0.745 126.04644 0.42 127.054184 0.498 127.075401 2.129 128.061996 11.828 129.05455 1.236 129.069824 18.764999 130.077713 1.315 131.070419 1.155 131.085526 12.983 132.093399 0.477 133.064758 3.886 133.101151 13.851 135.080429 1.827 135.116821 0.732 137.070999 0.884 141.069885 14.691 142.077682 6.04 143.085556 14.872 143.098495 0.87 144.09343 0.428 145.06485 3.467 145.101166 17.466 147.066742 0.839 147.080444 6.472 147.116806 58.171001 149.132553 0.415 149.714081 1.127 149.716248 2.297 150.046478 0.788 151.054214 0.441 151.075439 0.694 152.062057 2.377 153.06987 8.535 154.077682 5.991 155.060349 0.544 155.08548 17.312 156.093307 1.97 157.064697 0.444 157.101242 7.932 159.080627 3.849 159.116776 2.333 161.096161 4.49 161.132507 14.493 163.054306 1.391 164.06221 0.892 165.070007 7.923 165.091034 1.495 166.077835 3.553 167.085663 4.001 168.093491 5.867 169.101334 8.339 170.109146 1.674 171.08075 1.137 171.101334 0.808 171.116943 12.893 173.096558 1.238 173.117447 1.404 173.132812 1.576 173.517014 0.841 173.521683 0.776 173.524033 1.717 173.526764 1.455 175.037216 0.969 175.111954 0.571 177.091537 1.689 178.07785 4.245 179.085693 5.228 179.106827 1.073 181.101395 8.765 182.109177 1.41 183.080597 0.655 183.116974 24.780001 184.088379 0.505 184.124725 0.535 187.05426 0.487 187.112167 1.353 188.062057 1.202 189.069946 16.811001 189.127487 62.101002 189.163773 0.733 190.077759 5.629 191.085617 6.589 192.093491 5.489 193.122101 0.847 197.096252 1.463 197.132629 8.941 199.111862 4.48 201.091187 0.508 201.127747 2.315 205.101257 0.503 205.122803 1.008 207.117096 23.066 207.126663 0.576 207.138184 100.0 215.107025 0.521 215.143478 6.107 217.122864 5.628 219.138031 1.285 225.127716 27.448 231.138779 0.808 233.154343 1.831 235.133423 1.727 242.130447 1.061 243.138214 56.805 249.164017 0.783 249.185318 81.264 259.170013 2.181 261.148926 14.732 267.175018 0.987 277.180542 3.548 279.15976 4.742 285.148285 0.821 285.185394 42.797001 285.222046 0.875 303.155579 0.805 303.196014 17.988001 321.206757 5.106 END IONS BEGIN IONS TITLE=CCMSLIB00010150696 PEPMASS=501.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Travoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 INCHIAUX=MKPLKVHSHYCHOC-AHTXBMBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150696 SCANS=20972 53.038494 1.014 55.017647 3.478 55.054043 12.398 57.033276 1.556 59.048943 1.392 67.05397 13.848 69.069687 5.129 71.048866 5.798 77.038315 1.03 79.05397 21.999001 81.069641 17.290001 83.049004 3.938 85.028282 1.087 85.064575 4.088 87.0438 1.729 91.054001 32.077 93.069656 22.565001 95.048904 5.87 95.085335 3.475 97.064384 1.885 99.044128 1.058 101.059509 2.308 103.053947 1.296 105.069679 34.160999 107.04892 1.56 107.085327 12.645 109.064621 4.206 111.044006 1.333 113.059563 1.933 115.054047 4.362 116.06176 1.257 117.069748 21.726999 119.085396 26.544001 121.064857 2.597 121.100922 1.81 123.080635 0.916 127.075401 2.62 128.06192 6.941 129.05455 1.521 129.069778 23.091999 130.077972 1.003 131.070419 1.421 131.08551 15.977 133.064728 4.782 133.101089 12.093 135.080383 2.249 137.070999 1.087 141.069901 13.24 142.077652 4.704 143.085541 18.301001 143.098495 1.071 145.064957 4.266 145.101151 21.493 147.066742 1.032 147.080505 7.964 147.116867 25.714001 153.069901 3.087 154.07785 2.609 155.08548 21.198 156.093231 2.394 157.101257 9.761 159.080688 4.736 159.116776 2.871 161.096176 4.925 161.132523 4.983 165.07016 3.446 165.09108 1.071 166.077896 4.372 167.085876 2.273 168.093582 5.31 169.101379 10.262 171.080872 1.399 171.101334 0.994 171.11705 10.009 173.096817 1.524 173.117447 1.727 173.132812 1.939 173.517014 1.035 173.527344 1.791 175.037216 1.192 177.091537 2.079 179.085815 3.888 179.106857 1.32 181.101471 10.786 182.10907 1.588 183.117096 13.471 187.112274 1.664 189.12764 49.278999 191.086243 1.066 192.093674 2.89 193.121674 1.042 197.09639 1.304 197.132706 11.003 199.111862 5.513 201.127869 2.849 205.122803 1.241 207.117401 9.242 207.138397 91.598999 215.143555 7.515 217.122864 6.926 219.138031 1.581 225.127838 33.776001 231.138779 0.994 233.154343 2.253 235.133423 2.125 243.138397 49.582001 249.185333 100.0 259.170013 2.683 261.148926 18.128 267.175018 1.214 277.180542 4.367 279.15976 5.836 285.148285 1.011 285.185577 46.966 285.222046 1.077 303.155579 0.99 303.196014 22.135 321.206757 6.283 END IONS BEGIN IONS TITLE=CCMSLIB00010150697 PEPMASS=501.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Travoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 INCHIAUX=MKPLKVHSHYCHOC-AHTXBMBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150697 SCANS=20973 53.038494 2.967 55.017647 10.182 55.054043 36.292999 57.033276 4.554 59.048943 4.076 67.053963 40.539001 69.069664 15.014 71.048866 16.973 77.038315 3.016 79.053963 64.400002 81.069641 50.613998 83.048943 11.528 85.028282 3.181 85.064575 11.968 87.0438 5.061 91.053993 93.900002 93.069641 66.056 95.048904 17.184 95.085335 10.172 97.064384 5.519 99.044128 3.098 101.059433 6.756 103.053947 3.792 105.069656 100.0 107.04892 4.568 107.085297 37.016998 109.064621 12.313 111.04409 3.903 115.054047 12.768 116.06176 3.679 117.069733 63.602001 119.085365 77.704002 121.064857 7.603 121.100922 5.299 123.080635 2.682 128.06192 20.316999 129.069763 67.598 130.077972 2.937 131.085464 46.769001 133.064758 13.999 133.101074 35.398998 135.080246 6.583 137.070999 3.183 141.069901 38.757999 142.077652 13.769 143.085556 53.574001 143.098495 3.134 145.064941 12.489 145.101105 62.917 147.080521 23.313 147.116837 75.274002 153.069901 9.036 154.07785 7.638 155.085495 62.054001 156.093231 7.008 157.101181 28.573999 159.080688 13.865 159.116776 8.404 161.096161 9.109 161.132584 14.587 165.07016 10.087 166.077896 12.798 167.085876 6.654 168.093582 15.546 169.101395 30.039 171.080872 4.096 171.116989 28.530001 173.096817 4.46 173.132584 5.677 173.517014 3.029 175.037216 3.489 179.085815 11.382 181.101456 31.573 182.10907 4.649 183.117172 39.435001 187.112213 3.108 189.127914 14.639 191.086243 3.121 192.093674 8.461 197.096359 3.432 197.132568 10.811 199.111771 8.736 201.12738 3.336 207.117416 9.998 207.138733 4.018 225.12735 4.436 END IONS BEGIN IONS TITLE=CCMSLIB00010150698 PEPMASS=501.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Travoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 INCHIAUX=MKPLKVHSHYCHOC-AHTXBMBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150698 SCANS=20974 93.069817 1.094 105.069946 0.99 113.059334 1.196 117.06987 1.516 119.08567 1.251 127.075279 1.772 129.069702 1.518 131.085678 2.666 143.085358 1.864 145.101135 2.174 147.080551 2.2 147.116867 6.042 157.101181 1.7 159.080551 1.493 161.096115 2.877 161.132431 1.416 169.101593 0.988 171.101334 0.994 171.11705 5.953 173.117371 1.727 179.106979 1.32 181.101517 3.187 183.116989 7.999 189.127533 37.43 197.096649 1.102 197.132599 6.691 199.11174 4.988 201.128098 2.849 207.117401 6.463 207.138306 68.152 215.143417 5.218 217.122864 5.783 219.137512 1.436 225.127731 31.884001 231.138779 0.994 233.154129 2.249 235.133362 2.125 243.138214 46.284 249.185257 100.0 259.169678 2.34 261.148773 18.128 267.175018 1.214 277.180328 4.367 279.159698 5.836 285.185394 46.966 285.222046 1.077 303.155579 0.99 303.195801 22.135 321.206757 6.283 END IONS BEGIN IONS TITLE=CCMSLIB00010150699 PEPMASS=501.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Travoprost [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 INCHIAUX=MKPLKVHSHYCHOC-AHTXBMBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150699 SCANS=20975 67.054085 1.24 69.069794 1.035 79.054131 1.169 83.049217 1.129 91.054268 1.476 93.06974 1.943 101.059608 1.846 105.069901 2.915 107.085579 1.681 111.043892 1.067 113.059708 2.111 117.069801 2.33 119.085716 1.522 127.075485 2.86 129.05455 1.66 129.069946 2.843 131.070419 1.552 131.085556 4.186 133.064651 1.846 133.101257 1.713 135.080612 1.488 141.069962 1.969 143.085541 3.815 145.065033 1.372 145.101349 4.916 147.066742 1.127 147.080399 2.925 147.116928 12.6 155.085342 2.317 157.101608 2.829 159.080765 2.758 161.096222 5.377 161.132492 4.268 165.09108 1.169 169.101227 2.355 171.117126 10.927 173.117554 1.239 173.133255 1.144 173.527344 1.955 177.091537 2.269 179.106705 1.197 181.101471 8.369 183.117096 12.545 187.11232 1.817 189.127701 53.799 193.121674 1.137 197.096207 1.423 197.132812 12.012 199.112015 6.019 201.127823 3.11 205.122803 1.354 207.117386 10.09 207.138458 100.0 215.143661 8.204 217.122864 7.561 219.138504 1.726 225.12796 36.874001 233.154556 2.46 235.133484 2.1 243.13858 54.130001 249.185516 50.819 259.170319 2.929 261.149109 16.143999 277.181 2.33 279.159851 3.147 285.148285 1.103 285.185852 38.819 303.196594 8.479 END IONS BEGIN IONS TITLE=CCMSLIB00010150700 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150700 SCANS=20976 41.038589 0.637 42.033836 0.057 43.02906 0.311 50.015072 0.528 51.022892 4.107 52.018101 0.088 53.002159 0.12 54.009987 0.122 55.017754 0.132 62.01498 0.49 62.018215 0.119 63.022808 4.518 64.030769 0.065 65.036392 0.058 65.038437 41.155998 65.041031 0.16 67.028915 0.34 75.022758 0.333 79.028908 0.075 84.959465 0.102 89.038452 0.106 90.046135 0.07 91.040169 0.07 91.04879 0.129 91.053978 100.0 91.056641 1.696 91.059891 1.046 91.064224 1.272 91.067238 0.613 91.071144 0.296 95.048935 0.172 96.055412 0.067 103.054031 0.1 104.049278 0.06 106.064758 0.059 117.057068 0.128 118.064919 1.034 119.048943 0.107 121.050636 0.75 122.034782 0.209 128.049255 0.97 129.044495 0.129 145.075821 0.385 146.059814 0.428 149.706238 0.078 149.711945 0.236 149.714035 0.137 149.716064 0.217 149.720749 0.129 149.728302 0.073 155.060104 0.473 157.063141 0.076 170.026917 0.13 170.07106 0.066 171.055161 0.148 172.086807 3.741 173.523422 0.166 179.954193 0.147 182.071182 0.432 197.082001 0.079 198.065964 1.904 199.097656 2.913 200.081589 0.051 225.077209 0.688 242.046402 0.12 242.103775 20.757 END IONS BEGIN IONS TITLE=CCMSLIB00010150701 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150701 SCANS=20977 43.029011 0.153 62.018215 0.17 65.038269 3.665 84.959465 0.147 91.053871 100.0 91.059875 1.498 91.064178 1.822 91.067055 0.877 91.071144 0.423 118.064713 0.206 121.050507 0.701 122.035057 0.164 128.048965 0.29 145.075806 0.188 146.059769 0.205 149.711472 0.338 155.060303 0.247 170.026917 0.187 172.086899 1.698 173.524384 0.151 179.954193 0.21 182.071243 0.618 198.065994 1.039 199.097794 4.031 225.077423 0.826 242.046402 0.171 242.103775 29.73 END IONS BEGIN IONS TITLE=CCMSLIB00010150702 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150702 SCANS=20978 43.029011 0.153 62.018215 0.17 65.038269 3.665 84.959465 0.147 91.053802 100.0 91.060089 1.498 91.064117 1.822 91.066956 0.877 91.071175 0.423 118.064713 0.206 121.050537 0.701 122.035057 0.164 128.048965 0.29 145.075806 0.188 146.059769 0.205 155.060303 0.247 172.086975 0.508 173.524384 0.151 END IONS BEGIN IONS TITLE=CCMSLIB00010150703 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150703 SCANS=20979 65.03833 0.237 91.053825 100.0 91.059975 1.509 91.064178 1.674 91.066978 0.888 91.070946 0.421 121.050476 0.694 170.027252 0.197 172.086777 1.786 182.071045 0.65 198.065918 1.093 199.097687 3.228 225.077271 0.706 242.103683 4.618 END IONS BEGIN IONS TITLE=CCMSLIB00010150704 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150704 SCANS=20980 91.054016 100.0 91.059433 1.444 91.064354 0.78 91.06736 0.703 91.071457 0.286 149.711472 0.456 170.026566 0.234 172.087189 0.778 179.954193 0.283 182.071533 0.548 198.066132 0.724 199.09787 5.426 225.07756 1.112 242.046402 0.231 242.10379 40.015999 END IONS BEGIN IONS TITLE=CCMSLIB00010150705 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150705 SCANS=20981 43.029011 0.153 65.038269 3.665 91.053802 100.0 91.060104 1.498 91.064117 1.822 91.066956 0.877 91.071175 0.423 118.064713 0.206 121.050499 0.701 122.035057 0.164 128.048965 0.29 145.075806 0.188 146.059769 0.205 155.060303 0.247 172.086975 0.508 END IONS BEGIN IONS TITLE=CCMSLIB00010150706 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150706 SCANS=20982 65.03833 0.237 91.053825 100.0 91.059982 1.509 91.064186 1.674 91.066978 0.888 91.070946 0.421 121.050476 0.694 170.027252 0.197 172.086838 1.786 182.071045 0.65 198.065994 1.093 199.097717 3.228 225.077271 0.706 242.103683 4.618 END IONS BEGIN IONS TITLE=CCMSLIB00010150707 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150707 SCANS=20983 91.05407 100.0 91.059235 1.444 91.064476 0.78 91.06736 0.703 91.071457 0.286 170.026566 0.234 172.087189 0.778 182.071533 0.548 198.065994 0.724 199.097931 5.426 225.07756 1.112 242.046402 0.231 242.103806 40.015999 END IONS BEGIN IONS TITLE=CCMSLIB00010150708 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150708 SCANS=20984 42.506878 0.225 44.979332 1.396 51.022896 0.35 53.038517 12.337 58.9949 0.931 63.022793 0.893 65.038445 1.788 66.033707 0.448 68.979195 0.674 70.994774 0.305 78.033676 0.806 80.049271 0.99 81.98703 0.53 82.99482 0.31 85.010475 0.862 85.969315 0.681 86.989769 0.265 90.033699 0.457 91.041473 0.327 92.049278 0.443 92.979202 0.552 93.974419 0.286 94.994827 1.413 96.044151 0.262 97.010483 57.150002 97.013489 0.885 106.028656 0.252 106.994865 0.256 108.044281 0.303 109.010437 0.277 109.969383 0.399 119.0364 0.626 122.005699 2.97 124.021332 2.711 125.005348 19.599001 126.03701 0.614 134.005676 0.507 135.98494 0.662 149.710373 0.456 149.712769 0.488 149.715973 0.874 149.719177 0.551 149.722519 0.516 149.727341 0.264 150.000595 1.036 151.980011 0.282 152.016266 17.507999 162.000641 0.475 170.014023 0.54 170.018524 0.764 170.026962 100.0 170.030182 0.32 170.035706 0.545 170.037918 0.344 171.011261 0.202 173.523941 0.495 173.525757 0.493 173.529343 0.642 177.995621 3.401 180.011292 1.007 181.043228 2.455 183.058762 0.699 196.006134 24.077 198.000992 0.46 198.022003 13.219 199.053848 1.131 207.0224 0.752 209.038498 1.72 224.001266 6.849 227.048706 1.559 242.011887 54.806 253.027603 0.476 271.038544 11.688 END IONS BEGIN IONS TITLE=CCMSLIB00010150709 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150709 SCANS=20985 80.049026 0.78 97.01033 13.227 122.005692 0.862 124.02124 3.842 125.005234 11.462 126.03701 1.121 152.016296 23.672001 170.014023 0.985 170.027115 69.112 173.525421 0.899 173.529343 1.171 177.995697 4.212 180.011276 1.837 181.043228 4.479 183.058762 1.276 196.006363 30.421 198.000992 0.84 198.022003 24.120001 199.053848 2.064 207.0224 1.373 209.038498 3.139 224.001556 9.257 227.048706 2.845 242.011948 100.0 253.027603 0.869 271.038544 21.326 END IONS BEGIN IONS TITLE=CCMSLIB00010150710 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150710 SCANS=20986 80.049026 1.789 97.01033 30.332001 122.005692 1.976 124.02124 8.811 125.005234 26.284 126.03701 2.571 152.016174 54.285999 170.026947 100.0 173.529343 2.684 177.995697 9.66 180.011078 2.304 196.006073 8.79 END IONS BEGIN IONS TITLE=CCMSLIB00010150711 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150711 SCANS=20987 152.016647 6.817 170.014023 1.425 170.027206 100.0 173.525421 1.301 180.011444 2.659 181.043243 6.48 196.006378 44.016998 198.022202 9.493 207.022369 1.987 209.039078 1.39 224.001648 13.395 242.012024 66.165001 271.038727 1.969 END IONS BEGIN IONS TITLE=CCMSLIB00010150712 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150712 SCANS=20988 152.017258 1.13 170.027161 45.195 180.011185 0.925 181.043213 4.273 183.058762 1.276 196.006424 9.448 198.000992 0.84 198.021957 24.120001 199.053848 2.064 207.022461 0.94 209.038315 3.139 224.001236 2.647 227.048706 2.845 242.011917 100.0 253.027603 0.869 271.038544 21.326 END IONS BEGIN IONS TITLE=CCMSLIB00010150713 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150713 SCANS=20989 40.517822 0.253 44.979343 0.142 50.015064 0.079 51.0229 0.582 52.018127 0.085 53.038513 0.944 57.013432 0.251 58.994942 0.054 59.029114 0.073 62.01498 0.091 63.022812 1.965 65.038467 1.698 67.041557 0.124 74.014977 0.19 75.022789 4.493 76.018059 0.198 77.002029 0.512 77.038429 0.169 80.049355 0.059 81.013359 0.119 83.029015 1.279 84.03688 0.059 85.010406 0.057 87.022766 0.268 88.030533 0.086 89.038422 2.75 91.054085 1.374 93.013382 0.227 94.021202 0.103 95.02903 0.135 95.048981 0.424 96.036858 0.498 97.010483 4.759 98.014938 0.62 99.010269 0.087 99.022766 4.237 100.018021 2.272 100.030518 0.078 101.038437 0.923 102.033684 0.076 102.046257 0.073 103.054047 0.309 105.044563 0.07 107.029015 0.66 108.036835 0.984 109.044678 7.735 113.039337 0.822 114.046295 0.118 115.054077 12.935 115.057014 0.175 116.049332 1.994 118.028595 0.18 119.028992 0.512 119.036308 0.068 119.049019 2.538 120.036842 1.467 120.044312 0.052 121.03215 0.118 121.044655 1.092 122.005798 0.055 122.039932 0.366 123.035156 0.684 123.060265 0.129 124.02137 0.223 124.055504 0.254 125.005318 1.493 125.038422 0.568 126.033661 1.853 126.046127 0.068 127.041672 0.078 128.049255 2.011 129.044556 2.844 130.039841 0.073 130.064941 1.065 131.028931 0.054 132.036774 0.056 132.056931 0.081 133.044647 6.436 133.064728 0.07 134.039948 0.727 134.052505 1.304 134.059891 0.107 135.047775 3.504 135.060379 2.486 136.055496 0.283 137.039597 0.165 138.071472 0.092 139.054184 0.07 140.049332 2.023 141.057175 0.402 142.064987 6.665 142.07428 0.124 143.049042 0.227 143.072754 2.865 144.036804 0.08 144.044281 1.195 144.080627 0.713 145.032043 0.085 145.044662 0.289 146.039948 10.54 146.046722 0.055 146.052505 0.488 146.059784 0.265 147.035156 0.761 147.04776 2.454 148.048431 0.073 148.055481 21.969 148.05835 0.297 148.062424 0.194 149.063324 0.071 149.704636 0.172 149.712158 0.056 149.713425 0.159 149.716583 0.162 149.719894 0.128 149.727722 0.077 150.057404 0.083 150.071167 2.865 152.01622 1.454 152.050507 0.193 153.044662 0.09 154.03981 2.162 156.080566 3.304 156.095398 0.109 158.039871 0.246 158.096451 0.079 159.047806 0.176 160.055603 2.139 160.075485 10.165 160.083267 0.062 160.086807 0.098 160.091232 0.118 161.055389 0.117 161.059296 0.058 161.063385 14.049 161.071121 0.062 162.05632 0.112 162.058548 0.121 162.060974 0.242 162.064301 0.946 162.071182 100.0 162.078964 0.818 162.081604 0.226 162.102905 0.382 162.111572 0.123 163.055283 0.989 163.078995 0.558 164.050507 3.047 166.065201 0.058 167.073029 0.2 168.080353 0.108 170.026886 9.097 170.03183 0.053 170.096359 0.321 173.050507 0.091 173.520706 0.153 173.524109 0.174 173.528717 0.129 174.071243 0.216 176.086884 0.747 177.995865 0.106 178.066162 15.381 178.075394 0.095 180.011292 0.145 180.080719 0.095 181.043182 0.199 182.096603 0.184 192.081116 0.182 196.005966 1.447 198.021667 1.63 199.053253 0.199 206.06105 9.45 207.022232 0.074 207.068802 0.25 209.03775 0.176 220.076859 1.095 224.001312 0.42 227.048309 0.406 242.01152 4.059 263.097351 0.243 270.116241 0.117 271.038177 6.515 275.097839 0.513 276.105621 0.472 285.138214 0.121 287.098907 0.187 289.112701 0.289 290.121918 0.334 291.128906 0.138 303.129242 0.619 305.144745 5.868 349.032379 0.172 349.134186 27.098 END IONS BEGIN IONS TITLE=CCMSLIB00010150714 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150714 SCANS=20990 40.517567 0.19 97.010468 0.658 115.054016 7.718 116.049248 0.966 124.021324 0.164 124.055504 0.48 125.005211 0.583 128.049149 0.385 130.064911 2.017 133.044434 0.289 135.047852 0.545 135.060333 0.636 136.055328 0.444 138.071472 0.175 140.049271 1.455 142.064926 12.625 142.07428 0.236 143.072754 5.426 144.080627 1.35 146.039948 0.894 146.059555 0.493 147.047714 0.22 148.05545 19.924999 149.704636 0.325 150.057404 0.157 150.071121 3.546 152.016251 1.814 156.080566 6.258 156.095398 0.207 158.096451 0.15 160.057083 0.276 160.075439 9.4 160.086807 0.185 160.091232 0.224 161.063446 2.744 162.071106 100.0 162.102905 0.723 162.111572 0.234 163.07901 1.057 164.050507 0.736 167.07373 0.158 168.080353 0.205 170.026917 7.587 170.09642 0.218 173.050507 0.173 173.520706 0.29 173.525665 0.267 173.528717 0.245 174.071243 0.41 176.086868 1.414 177.996048 0.201 178.066147 29.132 180.011292 0.275 181.043182 0.377 182.096603 0.348 192.081116 0.344 196.005966 2.742 198.021667 3.087 199.053253 0.376 206.061066 14.8 207.068802 0.473 209.03775 0.334 220.076859 2.075 224.001312 0.795 227.048309 0.769 242.01152 7.687 263.097351 0.46 270.116241 0.221 271.038177 12.339 275.097839 0.971 276.105621 0.893 285.138214 0.229 287.098907 0.355 289.112701 0.548 290.121918 0.633 291.128906 0.261 303.129242 1.173 305.144745 11.115 349.032379 0.325 349.134186 51.324001 END IONS BEGIN IONS TITLE=CCMSLIB00010150715 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150715 SCANS=20991 40.518475 0.268 97.010468 0.939 115.054001 11.006 116.049194 1.378 124.021324 0.234 124.055389 0.63 125.005211 0.831 128.049149 0.549 130.064941 2.877 133.044434 0.413 135.047852 0.778 135.060333 0.907 136.055328 0.634 140.049271 2.075 142.06488 18.004 142.07428 0.336 143.072723 7.738 144.080582 1.715 146.039948 1.275 146.059555 0.703 147.047714 0.314 148.055435 28.416 150.057404 0.224 150.071091 5.057 152.016251 2.587 156.080582 5.596 160.057083 0.394 160.075409 13.405 160.086807 0.264 160.091049 0.319 161.0634 3.913 162.071091 100.0 162.102844 0.725 162.111542 0.257 163.079025 1.253 164.050522 1.049 167.07373 0.226 168.080353 0.292 170.026901 9.721 170.096146 0.312 173.050507 0.246 173.520706 0.413 174.071243 0.584 176.086929 1.959 177.996048 0.287 178.066116 41.544998 180.011414 0.291 192.081116 0.491 196.005966 2.441 206.06105 7.607 207.068344 0.3 220.076813 2.959 224.001419 0.57 242.012314 0.242 263.097656 0.351 270.116089 0.315 275.097839 1.385 276.105164 0.438 287.098907 0.506 289.112823 0.781 290.123688 0.266 303.129089 0.394 END IONS BEGIN IONS TITLE=CCMSLIB00010150716 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150716 SCANS=20992 149.704636 0.634 156.080536 3.471 162.071152 22.007 170.027008 3.59 173.528717 0.477 181.042953 0.372 198.021667 6.015 199.053253 0.733 206.060989 1.297 209.03775 0.651 227.048309 1.499 242.011551 14.978 271.038177 24.042 305.144775 21.656 349.032379 0.634 349.134186 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150717 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150717 SCANS=20993 40.516666 0.19 40.518631 0.167 115.054138 1.084 116.049599 0.151 124.055611 0.48 130.06488 1.67 138.071472 0.175 142.065033 5.198 143.072815 2.723 144.080673 1.35 148.055527 2.729 150.071198 1.555 152.016235 0.721 156.080566 6.258 156.095398 0.207 158.096451 0.15 160.075485 8.681 160.091431 0.191 161.06369 0.499 162.071121 100.0 162.102951 0.723 162.111588 0.234 163.078995 1.057 164.050461 0.146 170.026901 7.587 170.096756 0.186 173.525665 0.267 176.086823 1.414 178.066177 20.07 180.0112 0.275 181.043289 0.377 182.096603 0.348 196.005966 2.742 198.021698 0.376 206.061066 14.8 207.069016 0.473 220.07692 1.222 224.001251 0.795 242.011414 2.695 263.097198 0.46 270.116425 0.197 275.09787 0.38 276.105774 0.893 285.138214 0.229 289.112305 0.159 290.121399 0.633 291.128906 0.261 303.129272 1.173 305.144684 3.687 349.134094 1.593 END IONS BEGIN IONS TITLE=CCMSLIB00010150718 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150718 SCANS=20994 41.038635 0.532 42.033894 1.167 44.049503 31.52 48.025623 0.218 51.022961 0.735 52.030792 1.055 53.013443 0.179 53.038605 25.047001 54.033852 1.628 56.049511 0.634 57.069904 1.229 62.015095 0.273 63.022919 0.944 65.03862 0.104 70.028748 0.605 70.065102 0.476 72.08065 17.489 74.930832 1.973 78.033813 0.252 79.041634 1.198 80.046623 0.257 80.049438 67.440002 80.051605 0.873 80.054665 0.175 90.033791 0.209 91.054199 0.178 95.012741 0.204 96.044395 0.259 100.096474 0.243 100.108009 0.156 100.112 73.246002 100.115051 1.164 100.118065 0.766 100.12059 0.118 100.123665 0.447 100.12738 0.449 106.028687 0.106 106.065079 0.561 107.036545 0.535 107.072975 0.224 108.04435 25.93 108.046722 0.101 108.048767 0.245 124.039322 0.359 126.054932 4.476 134.060059 0.108 135.031525 0.594 135.067825 0.123 136.033203 0.42 136.035919 0.173 136.039276 74.727997 136.041611 1.473 136.044891 0.67 136.049606 0.431 136.062943 0.3 136.075729 0.244 149.070633 0.111 149.712357 0.132 149.714035 0.402 149.716858 0.416 152.944931 0.785 164.107056 0.257 170.955353 0.299 173.519119 0.209 173.52243 0.241 173.524582 0.272 179.057922 1.424 180.065659 3.637 192.083038 0.152 192.088821 0.22 192.09169 0.621 192.093765 0.45 192.10199 100.0 192.112305 0.747 192.11528 0.253 192.118011 0.12 192.142822 0.385 236.121063 0.12 236.128326 27.598 236.142532 0.148 309.217651 16.641001 END IONS BEGIN IONS TITLE=CCMSLIB00010150719 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150719 SCANS=20995 44.04937 12.594 53.038383 0.453 72.080521 19.201 74.930557 0.435 80.049217 6.483 100.096474 0.434 100.111954 88.603996 100.118294 1.366 100.123665 0.798 100.12738 0.801 107.073036 0.39 108.044159 10.62 126.054649 0.949 136.039169 74.484001 136.049606 0.77 136.062943 0.536 152.945618 0.478 173.519119 0.374 173.524979 0.486 179.057938 2.175 180.06572 3.505 192.10202 100.0 192.142822 0.687 236.128433 19.537001 309.217651 29.697001 END IONS BEGIN IONS TITLE=CCMSLIB00010150720 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150720 SCANS=20996 44.049358 16.908001 53.038383 0.608 72.080498 25.778999 74.930557 0.584 80.049217 8.704 100.111809 58.919998 100.119293 0.875 100.123421 0.854 107.073036 0.524 108.044159 14.258 126.054649 1.274 136.039154 100.0 136.049606 1.033 136.062943 0.719 173.519119 0.502 173.524979 0.652 179.057938 2.92 180.06575 4.705 192.102066 24.096001 236.128723 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010150721 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150721 SCANS=20997 44.049522 0.963 72.08065 3.128 100.096458 0.434 100.111961 88.603996 100.118385 1.366 100.123856 0.798 100.127373 0.801 136.039307 3.659 152.945618 0.478 180.065384 0.391 192.10199 100.0 192.143158 0.687 236.128357 19.537001 309.217834 1.312 END IONS BEGIN IONS TITLE=CCMSLIB00010150722 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150722 SCANS=20998 72.080627 0.715 100.096497 0.448 100.11203 83.850998 100.117668 1.481 100.127396 0.719 192.102036 100.0 192.14241 0.673 236.128494 20.729 309.217651 34.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010150723 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150723 SCANS=20999 44.049355 16.908001 53.038383 0.608 72.08049 25.778999 74.930588 0.584 80.04921 8.704 100.111809 58.919998 100.119293 0.875 100.123421 0.854 107.073036 0.524 108.044151 14.258 126.054649 1.274 136.039154 100.0 136.049606 1.033 136.062943 0.719 173.524979 0.652 179.057938 2.92 180.065781 4.705 192.102081 24.096001 236.128723 2.451 END IONS BEGIN IONS TITLE=CCMSLIB00010150724 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150724 SCANS=21000 44.049522 0.963 72.080681 3.128 100.096458 0.434 100.111984 88.603996 100.118385 1.366 100.123856 0.798 100.127373 0.801 136.039368 3.659 152.945618 0.478 180.065384 0.391 192.10199 100.0 192.143158 0.687 236.128326 19.537001 309.217834 1.312 END IONS BEGIN IONS TITLE=CCMSLIB00010150725 PEPMASS=309.217 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=MCE-DRUG NAME=Oxybuprocaine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150725 SCANS=21001 72.080627 0.715 100.096497 0.448 100.112068 83.850998 100.117668 1.481 100.127396 0.719 192.102051 100.0 192.14241 0.673 236.128494 20.729 309.21759 34.825001 END IONS BEGIN IONS TITLE=CCMSLIB00010150726 PEPMASS=314.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclocarban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150726 SCANS=21002 65.038536 24.396999 66.046356 10.336 75.022903 12.193 92.049408 11.722 93.05719 69.978996 100.007355 8.473 108.983879 6.481 126.010132 8.421 127.018242 100.0 128.026016 60.478001 129.010208 3.361 149.715958 9.295 161.987167 62.250999 173.519302 6.141 173.526932 6.242 314.986511 21.315001 END IONS BEGIN IONS TITLE=CCMSLIB00010150727 PEPMASS=314.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclocarban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150727 SCANS=21003 93.057022 59.240002 126.010132 15.896 127.018143 100.0 128.02594 53.131001 161.987076 56.351002 173.519302 11.592 173.526932 11.784 314.986511 40.237 END IONS BEGIN IONS TITLE=CCMSLIB00010150728 PEPMASS=314.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclocarban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150728 SCANS=21004 93.057022 59.240002 126.010132 15.896 127.018143 100.0 128.025604 12.579 161.987061 13.689 173.526932 11.784 END IONS BEGIN IONS TITLE=CCMSLIB00010150729 PEPMASS=314.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclocarban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150729 SCANS=21005 127.018135 43.925999 128.02597 94.285004 161.987152 100.0 173.51976 20.572001 END IONS BEGIN IONS TITLE=CCMSLIB00010150730 PEPMASS=314.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Triclocarban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150730 SCANS=21006 128.026001 87.459999 161.986984 97.310997 173.518799 26.745001 314.986511 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150731 PEPMASS=528.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Doramapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150731 SCANS=21007 56.049522 2.165 57.057346 0.606 57.069901 16.617001 58.697521 0.662 58.701256 0.75 61.010712 0.469 70.065094 3.827 74.060013 0.694 84.080727 1.682 86.060066 0.889 86.096405 3.108 87.067856 3.174 87.099777 0.545 88.075653 0.726 91.054268 0.262 100.075623 9.093 104.052643 1.299 106.065323 0.399 114.091316 26.646999 114.099113 0.419 120.080803 5.764 130.065201 2.152 131.073486 0.426 132.068192 2.816 133.076004 6.05 145.076233 0.599 147.091721 11.246 149.705551 0.395 149.710999 0.35 149.713913 0.795 149.716614 1.023 149.718872 0.348 149.720963 0.283 149.722717 0.471 149.728607 0.215 157.07608 2.547 158.060242 0.946 166.086319 0.698 169.133743 0.769 172.115631 0.942 173.070847 0.848 173.120056 0.43 173.518372 0.677 173.521057 0.391 173.523849 0.956 173.526031 0.654 174.102707 65.139 174.11615 1.209 175.087036 0.848 184.076141 0.525 186.091812 1.481 189.138535 1.71 200.081985 45.074001 200.11618 0.616 212.07106 2.18 214.134399 0.729 215.141907 2.139 226.096954 0.475 230.165421 45.556999 235.128937 0.717 240.114456 0.742 241.121338 2.844 245.131683 1.524 246.135132 0.99 256.081818 0.518 256.144562 100.0 256.168365 1.616 256.193176 0.609 256.207886 0.697 262.128967 0.456 263.124237 0.76 273.160126 4.668 289.121521 0.773 299.140137 1.515 428.203491 0.51 528.296814 36.493999 END IONS BEGIN IONS TITLE=CCMSLIB00010150732 PEPMASS=528.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Doramapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150732 SCANS=21008 56.049522 2.165 57.057343 0.606 57.069901 16.617001 58.697521 0.662 58.701256 0.75 61.010712 0.469 70.065094 3.827 74.060013 0.694 84.080727 1.682 86.060066 0.889 86.096405 3.108 87.067856 3.174 87.099777 0.545 88.075653 0.726 100.075623 9.093 104.052643 1.299 106.065323 0.399 114.091316 26.646999 114.099113 0.419 120.080811 5.764 130.065201 2.152 131.073486 0.426 132.068192 2.816 133.076004 6.05 145.076416 0.599 147.091721 11.246 157.07608 2.547 158.060242 0.946 166.086319 0.698 169.133743 0.769 172.115631 0.942 173.070847 0.848 173.120056 0.43 173.518372 0.677 173.523605 0.956 174.102707 65.139 174.11615 1.209 175.087036 0.848 184.076141 0.525 186.091812 1.481 189.138535 1.71 200.081985 45.074001 200.11618 0.616 212.07106 2.18 214.134399 0.729 215.141907 2.139 226.096954 0.475 230.165405 45.556999 235.128937 0.717 240.114456 0.742 241.121338 2.844 245.131683 1.524 246.135132 0.99 256.081818 0.518 256.144562 100.0 256.168365 1.616 256.193176 0.609 256.207886 0.697 262.128967 0.456 263.124237 0.76 273.160126 4.668 289.121521 0.773 299.140137 1.515 428.203491 0.51 528.296814 36.493999 END IONS BEGIN IONS TITLE=CCMSLIB00010150733 PEPMASS=528.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Doramapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150733 SCANS=21009 56.049522 2.165 57.057343 0.606 57.069901 16.617001 61.010712 0.469 70.065094 3.827 74.060013 0.694 84.080727 1.682 86.060066 0.889 86.096405 3.108 87.067856 3.174 87.099777 0.545 88.075653 0.726 100.075645 9.093 104.052643 1.299 106.065323 0.399 114.091324 26.646999 114.099113 0.419 120.080811 5.764 130.065201 2.152 131.073486 0.426 132.068192 2.816 133.076004 6.05 145.076416 0.599 147.091721 11.246 157.07608 2.547 158.060242 0.946 169.133743 0.769 172.115631 0.942 173.070847 0.848 173.120056 0.43 173.518372 0.677 174.102707 65.139 174.11615 1.209 175.087036 0.848 184.076141 0.525 186.091812 1.481 189.138535 1.71 200.081985 45.074001 200.11618 0.616 212.07106 2.18 214.134399 0.729 215.141907 2.139 226.096954 0.475 230.165405 45.556999 240.114456 0.742 241.121338 2.844 256.081818 0.518 256.144562 100.0 256.168365 1.616 256.193176 0.609 256.207886 0.697 END IONS BEGIN IONS TITLE=CCMSLIB00010150734 PEPMASS=528.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Doramapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150734 SCANS=21010 58.697521 1.815 58.701256 2.056 114.091583 1.284 166.08638 1.913 173.523178 2.621 230.164993 4.075 245.131226 1.636 246.134811 1.508 256.144287 7.55 273.159698 4.651 289.121613 2.117 299.140625 1.704 428.203491 1.399 528.296692 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150735 PEPMASS=528.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Doramapimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150735 SCANS=21011 100.075424 5.766 114.091148 8.474 166.086243 2.477 173.524063 4.428 230.165604 21.509001 235.128937 3.529 245.131866 7.502 246.135315 4.875 256.144775 49.904999 262.128967 2.243 263.124237 3.739 273.160278 22.976 289.121399 2.412 299.139923 7.454 528.296997 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150736 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150736 SCANS=21012 41.03846 2.695 43.028946 0.45 50.014938 0.755 51.022736 4.796 51.026836 0.096 52.018024 0.096 61.010574 0.099 62.014809 0.706 62.018215 0.152 63.02264 4.897 65.038269 42.130001 65.042236 0.917 65.044434 0.808 65.048714 0.177 67.028748 0.529 75.022522 0.338 77.038147 0.151 79.028633 0.097 89.038376 0.113 91.04084 0.253 91.046928 0.139 91.053886 100.0 91.060486 1.355 91.064163 1.548 91.067101 1.037 91.071068 0.441 91.074814 0.205 91.078873 0.167 95.049057 0.156 97.010323 0.144 101.038368 0.097 104.049171 0.104 117.057182 0.175 118.064789 1.098 119.048927 0.12 121.050606 1.159 122.034538 0.25 128.049118 1.184 129.044571 0.154 145.075821 0.512 146.059814 0.456 149.70018 0.091 149.709244 0.13 149.71312 0.201 149.717026 0.185 149.720184 0.141 149.722534 0.102 149.726074 0.164 155.060059 0.537 157.063202 0.106 163.958893 0.094 170.027161 0.209 170.072266 0.098 171.055206 0.174 172.087006 4.461 173.521774 0.099 179.954803 0.098 182.071381 0.36 197.082428 0.115 198.066132 1.946 199.097824 3.356 225.077179 0.857 242.046585 0.124 242.075882 0.103 242.103836 18.591999 END IONS BEGIN IONS TITLE=CCMSLIB00010150737 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150737 SCANS=21013 43.028942 0.166 61.010574 0.157 62.018215 0.241 65.038322 3.759 91.04084 0.4 91.053947 100.0 91.060493 1.333 91.064217 1.581 91.067223 0.989 91.071014 0.348 91.074944 0.231 97.010323 0.228 118.064926 0.336 121.050575 0.731 122.034981 0.162 128.049072 0.193 145.075531 0.202 146.060104 0.238 155.060226 0.247 163.958893 0.149 170.027161 0.331 172.08696 1.427 179.954803 0.155 182.071426 0.569 198.066284 0.905 199.097916 3.51 225.077255 0.634 242.046585 0.195 242.075882 0.163 242.103836 29.409 END IONS BEGIN IONS TITLE=CCMSLIB00010150738 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150738 SCANS=21014 43.028942 0.166 61.010574 0.157 62.018215 0.241 65.038322 3.759 91.053864 100.0 91.060493 1.3 91.064148 1.581 91.067062 0.989 91.071037 0.346 91.074959 0.231 97.010323 0.228 118.064926 0.336 121.050514 0.731 122.034981 0.162 128.049072 0.193 145.075531 0.202 146.060104 0.238 155.060226 0.247 172.0867 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010150739 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150739 SCANS=21015 65.038452 0.225 91.053894 100.0 91.060471 1.442 91.064125 1.469 91.067123 1.057 91.070992 0.377 91.074936 0.244 121.050659 0.618 170.026779 0.352 172.086975 1.543 179.954803 0.167 182.071259 0.616 198.066162 0.979 199.097855 3.602 225.077332 0.685 242.103851 4.387 END IONS BEGIN IONS TITLE=CCMSLIB00010150740 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150740 SCANS=21016 91.04084 0.603 91.054138 100.0 91.060745 0.234 91.064774 0.646 91.067673 0.837 163.958893 0.224 170.027542 0.499 172.087112 0.848 182.071686 0.546 198.066452 0.925 199.097961 5.291 225.077164 0.948 242.046585 0.295 242.075882 0.246 242.103836 44.338001 END IONS BEGIN IONS TITLE=CCMSLIB00010150741 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150741 SCANS=21017 43.028942 0.166 62.018181 0.194 65.038315 3.759 91.053864 100.0 91.060501 1.3 91.064156 1.581 91.067062 0.989 91.071037 0.346 91.074959 0.231 97.010323 0.228 118.064926 0.336 121.050514 0.731 122.034981 0.162 128.049072 0.193 145.075531 0.202 146.060104 0.238 155.060226 0.247 172.0867 0.419 END IONS BEGIN IONS TITLE=CCMSLIB00010150742 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150742 SCANS=21018 65.038452 0.225 91.053894 100.0 91.060448 1.442 91.06414 1.469 91.067123 1.057 91.070992 0.377 91.074936 0.244 121.050659 0.618 170.026779 0.352 172.087006 1.543 182.071259 0.616 198.066162 0.979 199.097855 3.602 225.077332 0.685 242.103851 4.387 END IONS BEGIN IONS TITLE=CCMSLIB00010150743 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150743 SCANS=21019 91.04084 0.603 91.054184 100.0 91.064774 0.646 91.067673 0.837 170.027542 0.499 172.087112 0.848 182.071686 0.546 198.066452 0.925 199.097961 5.291 225.077164 0.948 242.046585 0.295 242.103836 44.338001 END IONS BEGIN IONS TITLE=CCMSLIB00010150744 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150744 SCANS=21020 44.97924 1.982 51.022793 0.456 52.01807 0.372 53.038391 14.787 53.041332 0.392 58.99482 1.018 61.010731 0.688 62.018482 1.04 63.022766 1.017 65.038376 2.865 66.033669 0.7 68.979057 0.821 70.995132 0.385 78.03344 1.206 79.021225 0.329 80.049286 1.105 81.986877 0.901 85.01046 1.042 85.969139 0.889 86.989578 0.433 90.033745 0.973 91.041275 0.486 92.049316 0.6 92.979095 0.594 94.994743 2.59 95.989899 0.358 97.010429 61.077999 97.017136 1.033 97.021545 0.843 97.024895 0.643 108.044472 0.442 109.010643 0.568 109.969116 0.539 119.03653 0.879 119.060547 0.35 122.00576 3.384 124.021484 3.325 125.00547 21.336 125.01622 0.376 126.037155 0.747 134.005966 0.648 135.985046 0.805 136.021759 0.567 149.708405 0.446 149.711395 0.682 149.715881 0.82 149.719757 0.638 149.722794 0.381 150.000778 1.48 152.016464 25.74 153.048187 0.41 154.031631 0.501 162.000793 0.598 166.019363 0.642 169.992859 0.577 170.027145 100.0 170.061859 0.527 171.010941 0.458 173.524551 0.404 173.527481 0.337 177.99588 3.894 179.026947 0.463 180.011612 1.731 181.043182 4.234 183.05899 0.899 192.955597 0.377 196.006393 26.631001 198.022156 22.910999 199.034164 0.346 199.053741 1.794 207.022522 0.853 209.038208 2.228 210.966507 0.435 224.00145 7.462 227.048935 2.28 241.982925 0.39 242.012009 73.113998 242.070007 0.532 253.028183 0.654 271.038757 14.138 END IONS BEGIN IONS TITLE=CCMSLIB00010150745 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150745 SCANS=21021 53.038715 0.491 58.995041 0.527 61.010731 0.941 62.018482 1.423 65.038651 0.651 79.021225 0.45 80.04953 0.689 85.010719 0.542 92.049286 0.774 97.010704 16.936001 108.044464 0.518 109.010559 0.777 119.036743 0.715 119.060547 0.478 122.006027 0.772 124.021584 4.548 125.005669 15.906 125.01635 0.5 126.037155 1.021 134.005936 0.597 136.021759 0.775 149.708908 0.6 152.016541 30.808001 153.048187 0.561 154.031631 0.685 162.00087 0.817 166.019363 0.878 170.027039 87.111 170.061859 0.721 171.010941 0.627 173.525345 0.477 177.995758 4.963 179.026947 0.633 180.011627 2.368 181.043182 5.79 183.05899 1.23 192.955597 0.516 196.006348 35.432999 198.022156 31.336 199.034164 0.474 199.053741 2.454 207.022522 1.166 209.038208 3.047 210.966507 0.595 224.001358 9.76 227.048935 3.118 242.011993 100.0 242.070007 0.727 253.028183 0.895 271.038757 19.336 END IONS BEGIN IONS TITLE=CCMSLIB00010150746 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150746 SCANS=21022 53.038715 0.784 58.995041 0.841 61.010731 1.502 62.018536 2.272 65.038651 1.039 79.021225 0.719 80.04953 1.1 85.010719 0.866 92.049286 1.236 97.010704 27.039 108.044464 0.827 109.010559 1.241 119.036743 1.142 119.060547 0.763 122.006027 1.232 124.021584 7.261 125.005669 25.395 125.01635 0.799 126.037155 1.631 134.005936 0.952 136.021759 1.237 152.016525 49.187 162.00087 1.305 166.019363 1.402 170.026947 100.0 173.525345 0.761 177.995773 7.924 179.026947 1.01 180.011581 1.981 181.04335 1.247 196.006287 7.203 224.001053 1.091 END IONS BEGIN IONS TITLE=CCMSLIB00010150747 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150747 SCANS=21023 62.01844 1.501 152.016449 5.724 153.048187 0.644 154.031631 0.786 170.027008 100.0 170.061859 0.827 171.010941 0.72 177.995651 0.572 180.011536 2.718 181.043121 5.839 196.006287 40.675999 198.022034 9.087 199.034164 0.544 199.053558 0.723 207.022354 1.339 209.038452 1.162 224.001297 11.204 242.011765 57.632 271.038452 1.16 END IONS BEGIN IONS TITLE=CCMSLIB00010150748 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150748 SCANS=21024 62.018444 0.65 149.708908 0.6 152.016968 1.954 170.027222 52.521999 180.011917 0.974 181.043198 5.79 183.05899 1.23 192.955597 0.516 196.006561 10.908 198.022186 31.336 199.053787 2.454 207.022705 1.145 209.038132 3.047 210.966507 0.595 224.001724 2.435 227.048935 3.118 242.012115 100.0 242.070007 0.727 253.028183 0.895 271.038788 19.336 END IONS BEGIN IONS TITLE=CCMSLIB00010150749 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150749 SCANS=21025 40.516464 0.144 40.517834 0.253 51.022736 1.063 57.013283 0.35 59.028889 0.131 62.014748 0.152 63.022644 2.468 65.038277 2.141 66.033691 0.113 67.041367 0.15 74.014725 0.249 75.022583 4.906 76.017921 0.234 77.001869 0.492 77.038216 0.525 81.013046 0.169 83.028793 1.485 87.022606 0.381 88.030281 0.136 89.038216 3.156 91.053894 1.444 93.013153 0.356 94.021004 0.167 95.028893 0.307 95.048805 0.428 96.036667 0.613 97.01059 0.342 98.014778 0.8 99.022591 4.85 100.017845 2.723 101.038261 1.998 102.046059 0.147 103.053932 0.305 105.044563 0.134 107.028831 1.16 108.036652 1.282 109.044502 7.83 109.052086 0.102 113.039001 0.757 114.046165 0.183 115.044678 0.119 115.053925 13.936 115.062515 0.197 115.068176 0.177 116.049248 2.672 118.028336 0.174 119.028938 0.764 119.048882 2.203 119.058853 0.107 120.027641 0.098 120.036758 1.49 121.032402 0.168 121.044502 1.117 122.039818 0.459 123.034988 0.764 123.060493 0.135 124.055649 0.398 125.005501 0.301 125.038284 0.767 126.033546 2.551 126.04438 0.115 128.049164 3.445 129.0336 0.108 129.044434 3.064 129.056412 0.11 130.065018 1.253 133.044571 6.911 134.039902 0.882 134.052414 1.474 135.047699 3.536 135.060333 2.644 136.055695 0.349 137.039612 0.165 138.071136 0.149 140.049332 2.319 140.061783 0.12 141.057144 0.561 142.051697 0.094 142.065033 7.641 143.049118 0.244 143.06012 0.108 143.072968 3.814 144.044281 1.202 144.080719 1.159 145.044815 0.532 146.039917 12.471 146.052124 0.672 146.059967 1.237 147.035217 0.763 147.047775 2.44 148.028168 0.116 148.05545 20.948 148.065598 0.347 148.082993 0.198 149.707932 0.111 149.712402 0.173 149.717041 0.215 149.719315 0.147 149.721863 0.136 150.071182 3.19 152.016464 0.964 152.050461 0.101 153.044601 0.167 154.039764 2.576 154.064667 0.202 156.080658 7.799 158.039948 0.25 158.096542 0.166 159.047852 0.2 160.055618 2.505 160.058441 0.144 160.075638 8.519 160.091034 0.099 161.063416 13.907 162.039246 0.562 162.071274 100.0 162.083572 0.725 162.0961 0.479 162.103485 0.648 162.112488 0.297 163.055313 1.069 163.078918 0.765 164.050613 2.978 166.065155 0.114 167.072937 0.249 168.081009 0.123 170.027161 4.211 170.096344 0.222 173.519806 0.127 173.523392 0.132 173.526993 0.152 174.071518 0.269 175.0793 0.118 176.087143 1.032 177.996811 0.092 178.066345 20.796 178.102676 0.179 180.011612 0.099 181.043625 0.195 182.096603 0.225 192.081879 0.165 196.006409 1.655 198.022095 1.848 199.05365 0.254 206.061218 9.85 207.069199 0.218 209.037766 0.144 220.07692 1.314 224.001312 0.339 227.048599 0.423 242.012085 3.712 263.097931 0.224 269.107178 0.095 270.115814 0.199 271.038483 6.312 275.097931 0.462 276.106018 0.419 277.113556 0.091 285.139038 0.111 287.097748 0.154 288.105164 0.155 289.114197 0.32 290.121643 0.362 291.129913 0.117 303.129517 0.629 305.145111 6.038 349.034912 0.173 349.134399 27.259001 349.235291 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00010150750 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150750 SCANS=21026 40.516674 0.205 40.518753 0.191 97.01059 0.456 115.054115 7.232 115.061714 0.132 116.049454 0.783 124.055649 0.532 125.005501 0.402 128.049164 0.279 129.056412 0.146 130.065079 1.673 133.044846 0.194 135.047974 0.473 135.060379 0.71 136.055923 0.414 138.071136 0.199 140.049515 1.267 142.051697 0.125 142.065155 10.203 143.06012 0.144 143.072968 5.094 144.080719 1.548 146.039917 0.815 146.060104 0.335 147.048004 0.178 148.055634 17.684 150.071289 3.036 152.016464 1.288 156.08075 6.404 158.096542 0.221 160.058441 0.193 160.075714 10.912 161.063599 2.561 162.03949 0.63 162.07135 100.0 162.083603 0.968 162.096115 0.433 162.1035 0.61 163.055283 0.138 163.079056 1.022 164.050766 0.728 168.081009 0.164 170.027161 5.624 170.096344 0.296 173.519806 0.17 173.526276 0.166 174.071518 0.359 175.0793 0.158 176.087143 1.378 177.996811 0.123 178.066406 27.771999 178.102676 0.239 180.011612 0.133 181.043625 0.26 182.096603 0.3 192.081879 0.22 196.006409 2.21 198.022095 2.467 199.05365 0.339 206.061386 13.154 207.069199 0.292 209.037766 0.193 220.07692 1.755 224.001312 0.452 227.048599 0.564 242.012085 4.957 263.097931 0.3 269.107178 0.126 270.115814 0.265 271.038483 8.43 275.097931 0.617 276.106018 0.56 277.113556 0.122 285.139038 0.148 287.097748 0.205 288.105164 0.208 289.114197 0.427 290.121643 0.483 291.129913 0.156 303.129517 0.84 305.145111 8.063 349.034912 0.231 349.134399 36.403 349.235291 0.236 END IONS BEGIN IONS TITLE=CCMSLIB00010150751 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150751 SCANS=21027 97.01059 0.646 115.0541 10.244 115.061714 0.187 116.049454 1.109 124.055664 0.754 125.005501 0.57 128.049164 0.395 129.056412 0.207 130.065018 2.37 133.044846 0.275 135.047974 0.67 135.060379 1.006 136.055725 0.587 138.070724 0.2 140.049438 1.795 142.051697 0.178 142.065094 14.453 143.072891 7.215 144.080627 1.899 146.039917 1.154 146.060104 0.474 147.048004 0.252 148.055618 25.049 150.071213 4.3 152.016327 1.824 156.080582 5.878 160.058441 0.273 160.075592 15.457 161.063446 3.627 162.071213 100.0 162.083603 1.371 162.103409 0.745 163.055283 0.196 163.078934 1.447 164.050766 1.031 168.080917 0.233 170.027008 7.967 170.096466 0.323 173.526276 0.236 174.071518 0.508 175.0793 0.224 176.087006 1.676 177.996811 0.175 178.066299 39.34 178.102676 0.339 192.081879 0.312 196.006256 1.918 206.061172 7.68 207.069 0.338 220.076813 2.485 224.001083 0.348 242.012253 0.219 263.097382 0.248 269.107178 0.179 270.115814 0.376 275.097595 0.874 276.105164 0.331 287.097748 0.291 288.105164 0.294 289.114197 0.605 290.121429 0.259 303.128662 0.411 END IONS BEGIN IONS TITLE=CCMSLIB00010150752 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150752 SCANS=21028 144.080261 0.428 156.080826 4.203 162.071426 29.349001 170.027252 3.673 173.519806 0.466 181.04306 0.525 198.022095 6.778 199.05365 0.931 206.061172 1.955 209.037766 0.529 227.048599 1.55 242.012024 13.616 271.038483 23.157 305.14505 22.15 349.034912 0.635 349.134399 100.0 349.235291 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010150753 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150753 SCANS=21029 40.516674 0.205 40.518753 0.191 115.054268 0.843 124.055626 0.485 130.06514 1.499 136.056381 0.174 138.071426 0.199 140.050034 0.178 142.065308 3.779 143.06012 0.144 143.073105 2.904 144.080841 1.548 148.055817 2.246 150.071457 1.52 152.016907 0.39 156.080841 6.404 158.096542 0.221 160.075836 10.201 161.064316 0.573 162.03949 0.63 162.071426 100.0 162.096115 0.433 162.103592 0.61 163.079208 0.901 168.081131 0.122 170.027298 5.556 170.096252 0.296 176.087265 1.378 178.066559 19.146999 180.011612 0.133 181.044052 0.26 182.096603 0.3 196.0065 2.21 198.022141 0.207 206.061478 13.154 207.069351 0.292 220.077103 0.917 224.001434 0.452 242.012222 1.863 263.098236 0.3 275.098602 0.291 276.106384 0.56 277.113556 0.122 285.139038 0.148 290.121704 0.483 291.129913 0.156 303.129822 0.84 305.145233 2.796 349.134674 0.988 END IONS BEGIN IONS TITLE=CCMSLIB00010150754 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150754 SCANS=21030 41.03867 1.967 50.015175 0.602 51.022995 4.249 54.010094 0.221 55.017899 0.158 58.064964 0.856 62.015137 0.559 63.022953 4.696 65.038589 39.678001 65.040894 0.289 77.038567 0.282 79.054291 0.124 89.038567 0.17 91.047867 0.243 91.054184 100.0 91.056847 1.471 91.060051 0.739 91.064331 0.887 91.067162 0.604 95.049156 0.329 103.054214 0.359 115.054268 0.79 120.080727 0.354 131.049225 0.176 132.080688 0.236 139.054337 0.161 141.069916 0.658 148.112762 0.344 149.704758 0.174 149.713043 0.332 149.715698 0.399 149.719482 0.311 149.726715 0.199 150.091415 0.369 152.062164 0.359 153.069977 0.331 163.054489 0.134 164.062134 0.96 165.070038 9.024 166.077881 3.987 173.515121 0.237 173.519608 0.276 173.522766 0.422 173.525208 0.407 173.526688 0.184 173.531143 0.241 174.091599 22.061001 176.062332 0.18 178.077942 0.557 179.045425 0.701 179.085739 0.395 181.096497 0.11 181.101395 5.098 189.070099 0.104 210.12825 0.549 233.129272 1.159 243.113602 0.247 245.128845 0.236 321.161102 0.609 323.176453 0.473 333.161285 0.399 349.156158 0.298 434.209442 1.726 END IONS BEGIN IONS TITLE=CCMSLIB00010150755 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150755 SCANS=21031 58.064934 1.292 65.038429 3.07 91.047867 0.367 91.054008 100.0 91.06028 1.115 91.064331 1.338 91.067162 0.911 120.080719 0.534 132.080688 0.356 148.112762 0.519 166.078125 0.479 173.515121 0.357 173.519608 0.417 173.522186 0.637 173.531143 0.364 174.091614 33.282001 179.045425 1.058 181.101395 4.14 210.128433 0.65 233.129272 1.748 243.113602 0.373 245.128845 0.355 321.161102 0.919 323.176453 0.714 333.161285 0.602 349.156158 0.449 434.209442 2.604 END IONS BEGIN IONS TITLE=CCMSLIB00010150756 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150756 SCANS=21032 65.038429 3.07 91.054047 100.0 91.060226 1.115 91.064384 1.338 91.067192 0.911 120.080841 0.526 132.080688 0.356 166.078125 0.479 173.522522 0.637 174.091751 1.503 181.101257 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010150757 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150757 SCANS=21033 58.064964 1.629 91.053955 100.0 91.060265 1.319 91.064255 1.508 91.067116 1.015 120.080719 0.759 173.521713 0.702 173.531143 0.556 174.091568 47.963001 179.045517 0.951 181.101395 4.64 210.128433 0.993 233.129257 1.062 245.129303 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010150758 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150758 SCANS=21034 58.064911 3.644 91.047867 1.035 91.054001 100.0 91.060463 1.027 120.080589 1.505 148.112762 1.464 173.515121 1.008 173.519608 1.175 174.091629 93.893997 179.04538 2.986 181.101425 11.679 233.129288 4.931 243.113602 1.053 245.128403 1.003 321.161102 2.594 323.176453 2.014 333.161285 1.698 349.156158 1.268 434.209442 7.346 END IONS BEGIN IONS TITLE=CCMSLIB00010150759 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150759 SCANS=21035 65.038452 3.07 91.054039 100.0 91.060226 1.115 91.064384 1.338 91.067192 0.911 120.080841 0.526 132.080688 0.356 166.078125 0.479 174.091705 1.503 181.101257 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010150760 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150760 SCANS=21036 58.064964 1.629 91.053947 100.0 91.060265 1.319 91.064255 1.508 91.067116 1.015 120.080719 0.759 173.521713 0.702 174.091537 47.963001 179.045517 0.951 181.101379 4.64 210.128433 0.993 233.129257 1.062 245.129303 0.512 END IONS BEGIN IONS TITLE=CCMSLIB00010150761 PEPMASS=434.207 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=MCE-DRUG NAME=Alicapistat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1 INCHIAUX=MMLDHJRGTZHNHV-BPGUCPLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150761 SCANS=21037 58.064911 3.644 91.054016 100.0 91.060463 1.027 120.080589 1.505 148.112762 1.464 173.519608 1.175 174.091644 93.893997 179.04538 2.986 181.10144 11.679 233.129288 4.931 243.113602 1.053 245.128403 1.003 321.161102 2.594 323.176453 2.014 333.161285 1.698 349.156158 1.268 434.209747 7.346 END IONS BEGIN IONS TITLE=CCMSLIB00010150762 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150762 SCANS=21038 41.038475 1.869 43.028984 0.323 50.01495 0.483 51.022758 3.596 62.014816 0.475 62.018169 0.281 63.022659 4.053 65.0383 35.672001 65.042282 0.794 65.044472 0.755 65.048645 0.142 67.028778 0.336 75.022614 0.289 91.046631 0.462 91.053894 100.0 91.060532 1.634 91.06414 1.729 91.067108 0.985 91.07106 0.391 91.07502 0.251 97.010262 0.191 117.057343 0.132 118.064812 0.96 121.050591 0.882 122.034531 0.253 128.049194 0.97 129.044418 0.181 145.075897 0.328 146.059906 0.416 149.710083 0.217 149.714706 0.344 149.717056 0.281 149.719254 0.225 149.721207 0.219 149.723312 0.133 155.06015 0.353 157.063431 0.144 164.057144 0.179 170.027145 0.266 171.055374 0.15 172.086945 3.254 173.522659 0.138 173.524963 0.14 173.52919 0.18 179.954391 0.179 182.071381 0.547 196.005798 0.202 198.066071 1.664 199.097778 3.445 225.077209 0.747 242.046295 0.164 242.103867 28.628 END IONS BEGIN IONS TITLE=CCMSLIB00010150763 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150763 SCANS=21039 43.028988 0.229 62.018169 0.281 65.038345 3.691 91.046631 0.462 91.053894 100.0 91.060577 1.634 91.064133 1.729 91.067123 0.985 91.071083 0.391 91.075073 0.251 97.010262 0.191 118.064911 0.321 121.050728 0.653 128.049377 0.3 145.075851 0.273 155.060211 0.307 164.057144 0.179 170.027145 0.266 172.087051 1.672 179.954391 0.179 182.071381 0.547 196.005798 0.202 198.066132 1.097 199.097855 3.445 225.077393 0.747 242.046295 0.164 242.103867 28.628 END IONS BEGIN IONS TITLE=CCMSLIB00010150764 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150764 SCANS=21040 43.028988 0.229 62.018211 0.281 65.038338 3.691 91.04657 0.392 91.053909 100.0 91.060547 1.634 91.064156 1.729 91.067146 0.948 91.071159 0.391 91.075089 0.251 97.010262 0.191 118.064911 0.321 121.050781 0.653 128.049377 0.3 145.075851 0.273 155.060211 0.307 172.087173 0.484 198.065826 0.156 END IONS BEGIN IONS TITLE=CCMSLIB00010150765 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150765 SCANS=21041 62.018085 0.157 65.03849 0.287 91.046677 0.485 91.053917 100.0 91.060455 1.32 91.064156 1.546 91.067131 1.035 91.07505 0.249 121.050667 0.541 170.027328 0.28 172.087036 1.756 179.954391 0.188 182.071472 0.574 198.066116 1.152 199.097885 3.226 225.077454 0.784 242.103943 4.431 END IONS BEGIN IONS TITLE=CCMSLIB00010150766 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150766 SCANS=21042 91.053825 100.0 91.060753 1.745 91.064072 1.862 91.067078 1.104 91.070984 0.437 164.057144 0.257 170.026901 0.266 172.086975 0.659 182.071274 0.68 196.005798 0.29 198.066254 0.796 199.097824 4.945 225.077316 0.852 242.046295 0.235 242.103867 41.091 END IONS BEGIN IONS TITLE=CCMSLIB00010150767 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150767 SCANS=21043 43.028988 0.229 65.038345 3.691 91.04657 0.392 91.053925 100.0 91.060547 1.634 91.064163 1.729 91.067146 0.948 91.071159 0.391 91.075089 0.251 97.010262 0.191 118.064911 0.321 121.050781 0.653 128.049377 0.3 145.075851 0.273 155.060211 0.307 172.087173 0.484 198.065826 0.156 END IONS BEGIN IONS TITLE=CCMSLIB00010150768 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150768 SCANS=21044 65.03849 0.287 91.046677 0.485 91.053932 100.0 91.060432 1.32 91.064171 1.546 91.067131 1.035 91.07505 0.249 121.050667 0.541 170.027328 0.28 172.087067 1.756 182.071472 0.574 198.066147 1.152 199.097931 3.226 225.077576 0.784 242.103989 4.431 END IONS BEGIN IONS TITLE=CCMSLIB00010150769 PEPMASS=242.104 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=MCE-DRUG NAME=o6-benzylguanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1nc2c([nH]cn2)c(OCc2ccccc2)n1 INCHI=InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) INCHIAUX=KRWMERLEINMZFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150769 SCANS=21045 91.053833 100.0 91.060745 1.745 91.064079 1.862 91.067078 1.104 91.070984 0.437 164.057144 0.257 170.026901 0.266 172.087036 0.659 182.071274 0.68 196.005798 0.29 198.066254 0.796 199.097824 4.945 225.077423 0.852 242.046295 0.235 242.103882 41.091 END IONS BEGIN IONS TITLE=CCMSLIB00010150770 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150770 SCANS=21046 44.979229 1.711 53.038376 10.43 58.994785 0.882 61.010708 0.845 62.018448 1.779 63.022575 0.882 65.038376 1.827 66.033684 0.572 68.979034 0.726 78.033524 0.984 80.049332 0.892 81.9869 0.657 85.010475 0.749 85.969131 0.919 90.033707 0.556 92.049232 0.946 94.994698 1.876 97.010384 45.345001 97.017471 0.731 97.021347 0.58 119.03669 0.774 122.005623 2.599 124.021393 4.254 125.005379 16.408001 126.037239 1.236 134.006073 0.738 135.985123 0.72 138.03717 0.699 149.70256 0.621 149.709732 0.795 149.714447 0.939 149.717636 1.314 149.720825 1.069 149.723633 1.047 150.000534 0.841 152.016403 33.980999 152.030777 0.63 154.03241 0.78 162.000519 0.813 164.016373 0.528 164.960571 0.761 166.020035 0.804 170.027039 95.449997 171.011322 0.659 173.516479 0.594 173.520157 0.501 173.524612 0.723 173.527435 0.573 177.995911 5.021 179.027267 0.636 180.011536 2.283 181.043091 5.582 183.059006 1.454 195.985458 0.482 196.006317 36.91 196.027512 0.526 198.021942 30.811001 199.053665 2.024 207.022598 1.666 209.038086 2.595 210.96666 0.649 224.001389 10.1 227.048874 3.25 242.01178 100.0 242.069962 0.806 253.027786 0.964 271.038391 18.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010150771 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150771 SCANS=21047 53.038883 0.605 61.010708 0.845 62.018448 1.779 65.038757 0.759 80.049561 0.892 92.049324 0.946 97.010712 20.000999 119.037285 0.774 122.006004 0.907 124.021606 4.254 125.005653 16.408001 126.037239 1.236 134.006073 0.738 138.03717 0.699 152.016647 33.980999 154.03241 0.78 162.000519 0.813 164.016373 0.528 164.960571 0.761 166.020035 0.804 170.02713 95.449997 171.011322 0.659 173.516479 0.594 177.996109 5.021 179.027267 0.636 180.011627 2.283 181.043091 5.582 183.059006 1.454 196.006348 36.91 198.021942 30.811001 199.053665 2.024 207.022598 1.666 209.038086 2.595 210.96666 0.649 224.001404 10.1 227.048874 3.25 242.011795 100.0 242.069962 0.806 253.027786 0.964 271.038391 18.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010150772 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150772 SCANS=21048 53.038883 0.915 61.010708 1.276 62.018509 2.689 65.038757 1.148 80.049561 1.348 92.049324 1.43 97.010712 30.226999 119.037285 1.169 122.006004 1.371 124.021606 6.429 125.005653 24.797001 126.03714 1.868 134.006073 1.115 152.016647 51.355 162.000519 1.229 166.020035 1.216 170.027313 100.0 173.516479 0.897 177.996109 7.588 179.027267 0.961 180.011765 2.127 181.043167 1.116 196.006561 7.55 224.001999 0.924 END IONS BEGIN IONS TITLE=CCMSLIB00010150773 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150773 SCANS=21049 62.018349 1.111 126.037453 0.601 138.03717 0.733 152.016525 6.1 154.03241 0.818 164.016373 0.553 164.960571 0.798 170.027023 100.0 171.011322 0.691 180.011505 2.392 181.043091 5.848 183.059402 0.49 196.006317 38.668999 198.021896 8.235 199.053497 0.601 207.02269 1.746 209.037735 1.006 224.001373 10.581 242.011734 57.715 271.038086 1.267 END IONS BEGIN IONS TITLE=CCMSLIB00010150774 PEPMASS=271.038 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=MCE-DRUG NAME=243967-42-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1 INCHI=InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=ZIBMATWHOAGNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150774 SCANS=21050 152.01709 1.625 170.027084 53.507999 180.011703 1.005 181.043091 5.491 183.058884 1.454 196.006378 11.133 198.021957 30.811001 199.053711 2.024 207.022446 1.013 209.038208 2.595 210.96666 0.649 224.001419 2.8 227.048874 3.25 242.011826 100.0 242.069962 0.806 253.027786 0.964 271.038422 18.816999 END IONS BEGIN IONS TITLE=CCMSLIB00010150775 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150775 SCANS=21051 40.517784 0.236 51.02272 0.965 53.038368 0.89 57.013363 0.24 63.022663 2.198 65.038307 1.697 74.014786 0.27 75.022568 4.527 77.00177 0.425 77.0382 0.434 83.028793 1.438 87.022774 0.306 89.038223 2.527 91.053848 1.239 95.028671 0.31 95.048721 0.381 96.036621 0.656 97.010338 3.808 98.014687 0.665 99.022552 4.27 100.017761 2.19 101.038284 1.906 103.053703 0.301 107.028809 0.852 108.036674 1.09 109.036064 0.189 109.044502 7.396 109.053558 0.221 113.039055 0.812 114.046333 0.217 115.044685 0.196 115.053993 12.103 116.049294 2.06 119.028938 0.589 119.039864 0.158 119.048836 2.372 120.036751 1.252 121.044456 1.011 122.039597 0.31 123.035019 0.662 124.05584 0.481 125.00528 1.123 125.038216 0.736 126.033577 2.072 128.049103 1.911 129.044388 2.753 130.065201 1.557 133.03302 0.178 133.044571 6.311 133.056595 0.17 134.039886 0.798 134.052399 1.469 135.047684 3.429 135.060333 2.669 136.055725 0.386 140.049438 1.911 141.057266 0.373 142.065201 10.787 142.077881 0.184 143.073181 4.741 144.044235 1.01 144.081009 1.231 145.044785 0.419 146.026505 0.235 146.039963 10.961 146.052277 0.573 146.060074 0.335 147.034973 0.859 147.047791 2.478 148.041656 0.2 148.055527 20.083 148.065628 0.359 148.06929 0.218 149.708542 0.226 149.71254 0.37 149.715179 0.35 149.717484 0.374 149.720871 0.346 150.071259 2.665 152.016357 1.581 152.050919 0.158 154.039764 2.215 156.080994 5.379 158.040039 0.216 159.048203 0.178 160.055618 2.338 160.075775 7.874 161.048691 0.192 161.063461 13.685 162.03949 0.647 162.055969 0.202 162.071426 100.0 162.096191 0.496 162.103363 0.613 163.055374 0.957 163.079483 0.951 164.050644 2.956 167.07399 0.201 170.027191 5.869 170.096542 0.295 173.519806 0.211 173.523987 0.256 173.527649 0.233 174.072128 0.37 176.087494 1.266 177.996872 0.215 178.052933 0.419 178.066544 25.407 181.043945 0.316 182.097137 0.281 196.006714 2.221 198.022095 2.039 199.053528 0.254 206.061462 12.552 207.069458 0.34 220.077637 1.334 224.001785 0.545 227.048645 0.562 242.012146 4.994 263.098816 0.183 271.038574 9.238 275.099518 0.536 276.106964 0.676 285.138 0.238 287.101013 0.192 289.113892 0.376 290.122162 0.51 303.129974 0.921 305.145233 8.376 349.034241 0.243 349.134491 38.942001 349.211578 0.182 349.236267 0.285 END IONS BEGIN IONS TITLE=CCMSLIB00010150776 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150776 SCANS=21052 40.516815 0.208 97.010674 0.514 115.054321 8.359 116.049614 0.848 124.05584 0.57 125.005753 0.409 128.049652 0.355 130.065262 1.846 135.048172 0.47 135.060776 0.801 136.056122 0.393 140.049713 1.303 142.065384 12.786 143.073181 5.62 144.081009 1.46 146.040344 0.826 146.060394 0.397 148.04158 0.237 148.055893 19.757 150.071594 3.159 152.016815 1.774 156.080994 6.376 160.057358 0.307 160.075974 9.334 161.063919 3.061 162.039734 0.767 162.071579 100.0 163.079483 1.128 164.05098 0.518 170.027435 6.864 170.09642 0.35 173.518951 0.228 174.072128 0.438 176.087524 1.501 177.996872 0.255 178.052933 0.497 178.066742 30.117001 181.043945 0.374 182.097137 0.334 196.006714 2.632 198.022095 2.417 199.053528 0.301 206.061722 14.879 207.069458 0.403 220.077637 1.582 224.001785 0.646 227.048645 0.666 242.012146 5.919 263.098816 0.217 271.038574 10.95 275.099518 0.635 276.106964 0.801 285.138 0.283 287.101013 0.228 289.113892 0.445 290.122162 0.605 303.129974 1.092 305.145233 9.929 349.034241 0.289 349.134491 46.160999 349.211578 0.216 349.236267 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010150777 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150777 SCANS=21053 97.010674 0.67 115.054306 10.89 116.049614 1.104 124.055771 0.675 125.005753 0.533 128.049652 0.463 130.065186 2.405 135.048172 0.613 135.060776 1.043 136.056122 0.512 140.049698 1.698 142.065338 16.658001 143.073105 7.322 144.080994 1.671 146.040344 1.076 146.060394 0.517 148.04158 0.308 148.055878 25.738001 150.071533 4.115 152.016785 2.311 156.080963 5.364 160.057358 0.4 160.075928 12.159 161.063843 3.988 162.039413 0.658 162.071533 100.0 163.079514 1.329 164.05098 0.675 170.027435 8.942 170.096161 0.37 174.072128 0.571 176.08757 1.955 177.996872 0.332 178.053024 0.648 178.066711 39.235001 196.006546 1.594 206.061737 7.374 220.077576 2.061 224.001663 0.585 275.099182 0.828 276.107117 0.412 287.101013 0.296 289.114014 0.58 303.131317 0.447 END IONS BEGIN IONS TITLE=CCMSLIB00010150778 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150778 SCANS=21054 156.080887 3.725 162.071457 24.070999 170.0271 2.999 173.518906 0.493 198.022064 5.236 199.053528 0.653 206.061523 2.011 227.048645 1.443 242.012024 12.823 271.038574 23.722 305.145111 21.51 349.034241 0.625 349.134491 100.0 349.211578 0.468 349.236267 0.732 END IONS BEGIN IONS TITLE=CCMSLIB00010150779 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=MCE-DRUG NAME=851723-84-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150779 SCANS=21055 40.516815 0.208 115.054436 1.039 124.055901 0.57 130.065338 1.566 140.049744 0.287 142.06546 5.951 143.073349 2.798 144.081009 1.46 148.056061 2.363 150.071732 1.567 152.016891 0.602 156.081055 6.376 160.076019 8.649 161.064407 0.43 162.039948 0.767 162.07164 100.0 163.079453 1.128 170.027512 6.672 170.096634 0.35 173.518997 0.225 176.087463 1.217 178.052795 0.32 178.066788 20.337 181.043945 0.374 182.097137 0.334 196.00679 2.632 198.022293 0.314 206.061737 14.879 207.069458 0.403 220.077713 1.138 224.001862 0.646 242.012497 2.17 263.098816 0.217 275.100189 0.304 276.106903 0.801 285.138 0.283 289.113647 0.205 290.122162 0.605 303.129547 1.092 305.145691 2.938 349.134918 1.15 END IONS BEGIN IONS TITLE=CCMSLIB00010150780 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150780 SCANS=21056 41.026028 5.601 41.038597 2.021 42.033848 11.327 43.017849 0.578 43.05423 0.227 44.049484 3.533 44.979378 0.613 45.033485 16.280001 48.35331 0.53 50.015087 0.303 54.033783 3.164 55.041615 1.573 55.054192 0.695 56.049419 12.698 57.057247 0.385 58.064983 1.125 66.256485 0.231 67.041519 0.486 67.054085 0.386 68.049339 19.702 68.97937 0.378 69.044601 7.294 69.057175 0.656 69.069687 0.302 70.064957 13.505 72.044273 0.731 72.080528 1.023 74.014969 0.217 74.059441 0.424 76.030632 0.213 78.046303 0.714 80.049309 0.695 81.044571 1.205 81.057159 0.419 82.052414 2.32 82.064888 5.146 83.060234 1.16 83.072777 0.272 84.080559 0.658 86.059906 0.582 88.075325 0.696 91.05407 0.196 94.064972 1.245 95.060318 0.528 96.0681 0.488 96.080597 5.55 97.072174 0.389 97.075897 100.0 97.078743 1.44 97.088036 0.609 98.014992 0.458 98.083717 1.309 98.096367 0.538 100.075455 21.086 102.046303 1.378 103.054085 0.735 108.080627 0.245 109.010445 0.216 109.075897 0.914 110.083618 0.293 110.096245 0.289 111.022736 0.303 111.091461 2.189 115.054115 0.969 123.022865 0.22 123.09156 0.684 124.099251 3.647 126.046272 0.362 127.054039 0.427 127.086403 1.432 128.061859 4.205 128.094162 20.197001 129.069641 0.288 137.107498 0.563 138.115112 0.271 139.116364 0.267 139.122818 44.275002 139.125488 0.505 139.128998 0.306 140.130463 0.598 141.102295 0.611 142.109482 0.448 143.117661 1.064 146.052689 0.192 149.038513 0.211 149.705292 0.339 149.712936 0.554 149.715622 1.325 149.717697 0.941 149.719772 0.606 149.725739 0.405 151.035294 0.292 152.061935 6.824 152.13063 0.629 159.041199 0.222 169.064743 0.329 169.133331 2.305 173.5168 0.605 173.52211 0.671 173.524734 0.779 173.529617 0.614 173.534103 0.443 176.062027 1.931 177.069717 0.685 183.04158 0.433 183.06041 0.577 187.05423 0.321 188.061996 0.419 188.997864 0.344 189.069763 3.924 194.052719 0.199 195.026199 4.096 196.034042 12.166 200.062012 0.907 201.050934 8.894 201.069885 0.424 202.077606 11.77 203.085403 10.129 205.0448 0.674 207.060394 0.319 212.042953 0.216 213.069656 0.221 215.032578 1.981 218.052536 0.215 219.02626 1.185 219.080322 0.259 220.034134 2.088 220.049591 0.514 220.068176 0.684 221.029266 0.295 221.041931 42.507 221.054626 0.251 221.057419 0.938 221.075897 0.302 222.084213 0.288 223.035233 0.558 224.043259 0.542 225.016602 0.446 225.05101 0.662 226.024734 0.666 227.013672 0.362 229.044724 0.286 231.060455 1.292 232.034134 0.526 232.049469 0.918 233.050064 0.245 233.057281 23.087 233.076065 1.588 234.049561 2.576 235.057449 1.828 236.065353 2.105 238.058716 0.197 239.014023 0.26 239.032532 1.346 244.015244 2.442 245.023071 8.34 245.042053 1.033 250.024963 0.214 251.066574 2.832 252.074127 0.299 263.03244 0.956 264.021423 0.835 265.012329 0.67 265.015839 0.487 265.029175 98.734001 265.03772 0.264 265.047638 4.579 268.015198 1.524 270.03067 0.597 270.065247 0.3 271.072754 2.161 272.080597 17.700001 279.044586 0.461 283.038574 0.346 285.054321 0.54 289.029266 4.989 290.03714 3.615 302.037231 0.311 303.045441 0.711 305.060638 14.98 307.076752 2.352 362.118225 0.602 390.137665 1.502 435.17099 23.716 END IONS BEGIN IONS TITLE=CCMSLIB00010150781 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150781 SCANS=21057 45.033295 4.009 48.35331 2.233 56.049206 6.565 58.064857 2.876 68.049156 4.982 70.064728 10.722 72.080391 2.83 74.059441 1.79 82.06469 11.19 84.080452 2.604 88.075325 2.934 96.080345 7.598 97.075653 34.675999 97.088036 2.567 100.075287 53.889 111.091324 5.057 124.098686 2.53 127.086357 3.081 128.061676 4.398 128.094009 30.254999 137.107498 2.372 139.122711 26.285 140.130463 2.522 141.102295 2.577 142.109482 1.889 143.117661 4.485 152.13063 2.651 169.133331 9.721 173.5168 2.549 173.52417 3.27 173.529617 2.587 173.534103 1.869 203.085327 4.13 221.041855 14.805 234.049149 2.973 236.06543 7.829 265.029266 30.962999 272.08075 17.851999 279.044586 1.945 285.054596 2.211 289.029724 2.572 290.037292 10.896 303.046387 2.192 305.060974 52.161999 307.076752 9.917 362.118225 2.539 390.137665 6.332 435.17099 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150782 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150782 SCANS=21058 45.033295 11.562 56.049179 18.933001 58.064758 6.669 68.049049 14.366 70.06469 30.919001 72.080376 6.359 74.059441 5.161 82.064659 32.271 84.080376 6.957 88.075378 7.666 96.080246 21.91 97.0756 100.0 100.075226 94.973 111.091255 14.583 124.098686 7.295 127.086533 5.957 128.061539 12.682 128.093872 19.016001 139.122604 53.158001 141.102295 7.43 169.133209 11.841 173.515961 7.351 173.525055 8.42 173.534103 5.389 203.085327 11.91 221.041748 42.695999 234.049149 8.573 236.06517 22.577 265.029114 89.290001 272.080658 51.481998 279.043854 5.609 285.054871 5.204 289.029724 7.416 290.037048 31.423 305.060791 38.466 END IONS BEGIN IONS TITLE=CCMSLIB00010150783 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150783 SCANS=21059 48.35331 2.233 100.074928 3.3 128.093826 4.402 173.5177 2.343 173.529953 2.587 305.060333 3.206 390.13681 2.514 435.170959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150784 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150784 SCANS=21060 56.049255 7.165 58.064934 5.337 68.049294 7.185 70.064774 14.168 72.080399 5.251 82.06472 15.552 84.080513 4.832 88.075279 5.445 96.080444 13.539 97.075729 47.881001 97.088036 4.763 100.07534 100.0 111.091461 4.381 127.086243 5.717 128.061935 4.158 128.09407 56.144001 137.107498 4.402 139.122787 48.776001 140.130463 4.681 142.109482 3.505 143.117661 8.323 152.13063 4.919 169.133392 18.038 173.523392 6.069 173.529251 4.562 221.042374 5.705 236.06575 11.295 265.029449 51.438999 272.080963 16.799999 279.045349 3.487 285.054382 4.102 290.03772 12.454 303.046387 4.068 305.061066 96.795998 307.076752 18.403 362.118225 4.712 390.138 11.75 435.171661 10.556 END IONS BEGIN IONS TITLE=CCMSLIB00010150785 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150785 SCANS=21061 45.033249 11.562 56.049126 18.933001 58.06469 6.669 68.049011 14.366 70.064613 30.919001 72.080376 6.359 74.059441 5.161 82.064552 32.271 84.080299 6.295 88.075378 7.666 96.080193 21.91 97.075508 100.0 100.075134 94.973 111.091179 14.583 124.098686 7.295 127.086533 5.957 128.0616 12.682 128.093796 19.016001 139.122437 53.158001 141.102295 7.43 169.13327 11.841 173.515961 7.351 173.534103 5.389 203.085266 11.91 221.041489 42.695999 234.049149 8.573 236.065125 22.577 265.028809 89.290001 272.080658 51.481998 279.043854 5.609 285.054871 5.204 289.029724 7.416 290.037109 31.423 305.06073 38.466 END IONS BEGIN IONS TITLE=CCMSLIB00010150786 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150786 SCANS=21062 48.35331 2.233 100.074928 3.3 128.093689 4.402 173.529953 2.587 305.060333 3.206 390.13681 2.514 435.170807 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150787 PEPMASS=435.171 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=MCE-DRUG NAME=Flupentixol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- INCHIAUX=NJMYODHXAKYRHW-DVZOWYKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150787 SCANS=21063 56.049244 7.165 58.064911 5.337 68.049294 7.185 70.064774 14.168 72.080399 5.251 82.064743 15.552 84.080513 4.832 88.075279 5.445 96.080444 13.539 97.075745 47.881001 97.088036 4.763 100.07534 100.0 111.091461 4.381 127.086243 5.717 128.061935 4.158 128.094086 56.144001 137.107498 4.402 139.122803 48.776001 140.130463 4.681 142.109482 3.505 143.117569 8.323 152.13063 4.919 169.133408 18.038 173.529251 4.562 221.042374 5.705 236.065689 11.295 265.029449 51.438999 272.080841 16.799999 279.045349 3.487 285.054382 4.102 290.037384 12.454 303.046387 4.068 305.061035 96.795998 307.076691 18.403 362.118225 4.712 390.138367 11.75 435.171661 10.556 END IONS BEGIN IONS TITLE=CCMSLIB00010150788 PEPMASS=461.16 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=MCE-DRUG NAME=LOXIGLUMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150788 SCANS=21064 40.042892 0.231 41.038612 6.311 42.033848 0.358 43.041664 0.151 43.054249 5.868 44.04948 21.85 45.033493 10.048 53.002029 0.168 53.013382 0.091 55.054188 0.397 56.049335 1.451 58.065037 9.92 69.069794 0.095 71.085388 1.296 72.080635 0.583 73.064606 1.912 74.014992 0.22 84.044159 16.159 84.049911 0.307 84.053009 0.278 84.055527 0.138 84.983841 0.101 85.028152 0.205 86.096336 0.124 86.96312 0.193 90.091156 0.592 98.999512 0.045 100.111923 9.408 100.115784 0.072 108.983841 0.784 126.994301 0.311 128.002182 0.386 128.137619 0.135 128.143204 30.709 128.145355 0.12 128.148804 0.264 128.152573 0.151 128.164734 0.137 144.960739 0.189 145.004898 0.077 149.707367 0.054 149.711075 0.053 149.715225 0.282 149.719086 0.126 155.000565 0.058 158.153824 0.054 160.129211 0.182 160.138123 0.663 160.144653 0.46 160.154846 0.077 160.157166 0.15 160.159363 0.202 160.161621 0.545 160.169525 100.0 160.177322 0.68 160.179672 0.221 160.183929 0.085 160.186554 0.088 160.194519 0.609 160.200851 0.787 160.209961 0.316 160.218109 0.14 161.172913 0.054 162.971069 1.295 172.920334 0.296 172.946808 0.111 172.955521 40.93 172.966751 4.486 172.990997 0.313 173.000443 0.122 173.522293 0.127 173.524445 0.203 173.527267 0.161 173.530899 0.133 189.981995 0.38 227.997742 0.386 255.992706 0.243 274.003418 7.284 301.998352 8.178 429.133057 0.106 461.159973 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010150789 PEPMASS=461.16 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=MCE-DRUG NAME=LOXIGLUMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150789 SCANS=21065 40.041222 0.193 40.043362 0.194 44.049343 2.805 45.033363 0.784 53.002029 0.168 56.049294 1.451 58.064899 2.41 71.085197 0.252 72.080498 0.312 73.064499 1.37 84.044128 16.159 84.049911 0.307 84.053009 0.278 84.055527 0.138 85.028152 0.205 90.091003 0.373 100.111786 5.797 128.143097 19.622999 128.152573 0.151 128.164734 0.137 144.961136 0.114 160.129211 0.182 160.138123 0.663 160.144485 0.46 160.16954 100.0 160.194519 0.609 160.200851 0.787 160.209961 0.316 160.218109 0.14 162.970856 0.366 172.920334 0.296 172.955521 40.93 172.990997 0.313 173.000443 0.122 173.52739 0.161 173.530899 0.133 189.982025 0.38 227.997742 0.386 255.992706 0.243 274.003418 7.284 301.998352 8.178 429.133057 0.106 461.159973 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010150790 PEPMASS=461.16 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=MCE-DRUG NAME=LOXIGLUMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150790 SCANS=21066 44.049343 6.854 45.033363 1.915 53.002029 0.412 56.049294 3.545 58.064899 5.888 71.085197 0.617 72.080498 0.763 73.064499 3.347 84.044044 39.480999 84.049911 0.749 84.053009 0.68 84.055527 0.336 85.028152 0.5 90.091003 0.911 100.111771 14.163 128.143066 47.943001 128.152573 0.369 128.164734 0.335 144.961136 0.279 160.169373 40.055 162.970856 0.894 172.920334 0.722 172.95549 100.0 172.990997 0.766 173.000443 0.298 189.982025 0.928 227.997742 0.944 END IONS BEGIN IONS TITLE=CCMSLIB00010150791 PEPMASS=461.16 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=MCE-DRUG NAME=LOXIGLUMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150791 SCANS=21067 40.041229 0.193 40.043346 0.194 84.044327 1.291 100.112083 0.123 128.143433 0.616 160.129074 0.148 160.138123 0.663 160.144485 0.46 160.16954 100.0 160.194519 0.609 160.200806 0.787 160.209885 0.316 160.218155 0.14 172.95694 0.357 173.52739 0.161 274.003326 3.199 301.99826 8.178 429.133057 0.106 461.159973 0.128 END IONS BEGIN IONS TITLE=CCMSLIB00010150792 PEPMASS=461.16 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=MCE-DRUG NAME=LOXIGLUMIDE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150792 SCANS=21068 40.04121 0.201 40.043377 0.187 84.044365 4.85 100.111984 0.241 128.143311 1.268 160.129333 0.2 160.138123 0.715 160.14447 0.457 160.169571 100.0 160.194534 0.577 160.200912 0.761 160.210052 0.273 160.218063 0.13 172.956329 0.954 173.530899 0.147 255.992706 0.267 274.003479 8.012 301.998444 7.804 END IONS BEGIN IONS TITLE=CCMSLIB00010150793 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=MCE-DRUG NAME=Lanicemine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 INCHIAUX=FWUQWDCOOWEXRY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150793 SCANS=21069 41.038685 0.381 41.516174 0.041 41.768402 0.161 42.033932 0.817 43.585758 0.021 45.020401 0.053 45.524498 0.308 50.015228 0.181 51.023018 4.108 52.018284 0.073 52.03083 0.94 53.013489 0.02 53.038651 4.812 54.033894 0.091 55.041714 0.026 61.007362 0.031 62.015182 0.122 63.022984 3.129 64.01825 0.112 65.038628 1.206 66.046425 0.2 67.041702 0.211 67.054253 1.308 68.049477 0.041 74.015152 0.193 74.096306 0.064 75.022995 0.193 76.030792 0.157 77.038651 1.596 78.026024 0.014 78.029739 0.019 78.033897 15.156 78.035973 0.288 78.038734 0.031 78.04644 0.107 79.041687 1.517 79.054169 3.279 79.056908 0.027 79.059265 0.065 79.062347 0.047 80.049538 1.097 82.028831 0.015 86.015152 0.178 87.02298 1.581 88.01825 0.343 88.030823 0.19 89.038628 3.42 89.041832 0.02 90.03389 0.252 90.046486 0.123 91.054314 0.652 92.049515 0.16 93.057381 1.203 94.050972 0.065 94.057419 0.066 94.065117 40.519001 94.067841 0.427 94.071289 0.269 94.075554 0.228 94.079048 0.143 94.083061 0.06 95.036629 0.14 95.049217 1.396 96.042496 0.029 96.044456 11.903 96.047386 0.159 96.050728 0.077 96.058884 0.047 98.015144 0.265 98.048843 0.027 99.02298 0.278 100.018242 0.027 100.030823 0.088 101.038673 0.019 102.046463 0.197 103.054321 2.397 104.049576 1.02 104.062187 0.046 105.044823 0.165 106.060982 0.029 106.065117 6.746 106.068443 0.058 106.072472 0.095 106.077972 0.063 106.081505 0.05 109.007286 0.023 110.015198 0.085 111.023018 0.138 112.018265 0.043 112.030861 0.047 113.034042 0.025 113.038643 4.179 113.04332 0.032 114.033913 0.636 114.046524 0.516 115.044891 0.031 115.051987 0.016 115.054352 2.764 115.056534 0.034 115.059151 0.022 115.063957 0.029 116.049599 0.295 116.062187 0.078 117.057426 2.505 117.059608 0.018 117.069923 0.025 119.049255 0.044 122.015205 0.06 123.02298 0.071 124.030869 0.053 125.038666 0.112 126.046471 0.371 127.041801 0.069 127.054359 0.165 128.049591 0.705 128.06221 0.415 129.044876 0.054 129.070038 0.277 130.065338 0.759 132.04454 0.05 132.057114 0.127 137.038696 0.294 138.033951 0.035 138.0466 0.506 139.04213 0.049 139.044556 0.027 139.048157 0.101 139.054367 14.699 139.056671 0.253 139.060715 0.127 139.065948 0.016 140.043411 0.064 140.049637 8.929 140.05574 0.047 140.062134 3.47 140.064606 0.064 140.068359 0.019 141.057465 0.458 141.070007 0.173 142.065369 0.06 142.078079 0.017 143.049286 0.02 143.073212 0.094 145.065002 0.452 146.060196 0.254 149.038727 0.102 149.706116 0.027 149.715805 0.053 149.71788 0.025 149.722763 0.032 150.042786 0.015 150.046524 0.821 151.041763 0.02 151.054367 0.371 152.049637 0.264 152.054977 0.032 152.06218 6.287 152.069458 0.056 153.05748 0.127 153.070038 0.954 154.065308 0.563 154.078003 0.221 155.060486 0.158 155.073166 0.039 155.085754 0.384 156.08107 0.06 161.038712 0.116 162.046661 0.121 163.054489 0.334 164.049759 0.196 164.062347 0.092 165.054337 0.036 165.057663 0.491 165.070236 1.399 166.050201 0.026 166.052322 0.048 166.054626 0.052 166.057663 0.136 166.065384 20.649 166.073715 0.141 166.077209 0.056 166.078339 0.032 166.080826 0.029 166.999161 0.014 167.034164 0.02 167.040115 0.148 167.043381 0.027 167.046707 0.108 167.0504 0.025 167.052734 0.049 167.055176 0.055 167.057602 0.081 167.059937 0.124 167.062271 0.161 167.065201 0.413 167.073135 63.231998 167.081329 0.41 167.083923 0.208 167.086258 0.09 167.088715 0.073 167.090881 0.059 167.093475 0.039 167.095901 0.03 167.099045 0.132 167.102905 0.025 167.106934 0.15 167.109879 0.015 167.116135 0.065 167.125565 0.034 169.065048 0.604 170.060257 0.061 173.523819 0.026 173.526047 0.016 175.041946 0.042 176.04982 0.122 177.057648 0.319 178.065506 1.178 179.06076 0.141 179.073334 1.174 180.044998 0.032 180.066116 0.03 180.068924 0.064 180.071747 0.125 180.073715 0.081 180.081131 21.059999 180.088394 0.11 180.090515 0.138 180.093201 0.047 180.095764 0.038 180.117966 0.044 181.089035 3.755 182.035934 0.019 182.041092 0.018 182.047531 0.098 182.058762 0.307 182.063217 0.024 182.066513 0.265 182.071533 0.048 182.073563 0.031 182.076614 0.027 182.07901 0.086 182.081604 0.081 182.08432 0.249 182.087082 0.498 182.08934 0.276 182.096664 100.0 182.100342 1.107 182.104065 0.614 182.106201 0.691 182.108978 0.195 182.111603 0.157 182.114319 0.067 182.116745 0.084 182.122467 0.037 182.125809 0.253 182.130661 0.026 182.134796 0.342 182.145874 0.141 182.149384 0.016 182.155792 0.081 182.166794 0.049 184.076126 0.02 199.123489 1.493 199.180817 0.044 END IONS BEGIN IONS TITLE=CCMSLIB00010150794 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=MCE-DRUG NAME=Lanicemine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 INCHIAUX=FWUQWDCOOWEXRY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150794 SCANS=21070 41.766968 0.071 41.769238 0.107 42.033813 0.123 45.522667 0.208 45.525223 0.246 50.015244 0.075 51.022881 1.145 53.038517 1.178 54.033768 0.105 65.038727 0.066 67.054146 0.255 74.096306 0.133 77.038521 0.206 78.03373 4.004 78.038605 0.065 79.054108 6.817 79.059265 0.135 79.062347 0.098 80.049377 0.637 91.054115 0.246 93.057335 0.17 94.050972 0.136 94.057198 0.137 94.065048 32.119999 94.071442 0.559 94.075783 0.474 94.078972 0.298 94.083061 0.125 95.049042 1.235 96.044312 10.623 96.050728 0.16 96.058884 0.097 103.054184 2.117 104.049454 0.934 105.044624 0.151 106.065079 11.437 106.072472 0.198 106.077972 0.131 106.081505 0.104 115.044891 0.065 115.054222 2.343 115.063957 0.061 116.049881 0.073 117.057312 2.643 128.062042 0.229 129.069931 0.209 130.065277 0.499 139.054794 0.107 140.062119 0.121 141.057495 0.146 141.069977 0.232 143.07309 0.093 145.064972 0.179 152.062225 0.413 153.070053 0.676 154.065338 0.602 154.07811 0.225 155.060013 0.086 155.085693 0.305 156.081207 0.071 165.054337 0.074 165.070236 1.48 166.065521 0.696 167.039978 0.308 167.046539 0.225 167.073227 45.938 167.09903 0.275 167.106934 0.313 167.116135 0.136 167.125565 0.071 179.073471 0.116 180.044998 0.066 180.081253 13.694 180.117966 0.091 181.089111 3.539 182.047531 0.205 182.058685 0.639 182.066483 0.55 182.09671 100.0 182.126099 0.525 182.134796 0.712 182.145874 0.293 182.156128 0.168 182.166794 0.102 199.123489 3.103 199.180817 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010150795 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=MCE-DRUG NAME=Lanicemine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 INCHIAUX=FWUQWDCOOWEXRY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150795 SCANS=21071 41.766968 0.155 41.769238 0.232 42.033813 0.268 50.015244 0.164 51.022881 2.493 53.038517 2.565 54.033768 0.229 65.038727 0.145 67.054146 0.556 77.038521 0.448 78.033714 8.717 78.038605 0.141 79.054108 14.839 79.059265 0.293 79.062347 0.214 80.049377 1.386 91.054115 0.536 93.057335 0.371 94.065033 42.826 94.071457 0.795 94.075737 0.518 94.079048 0.387 95.049042 2.689 96.044312 23.124001 96.050728 0.347 96.058884 0.211 103.054184 4.608 104.049454 2.032 105.044624 0.329 106.065079 24.66 106.072296 0.431 106.078102 0.25 106.081825 0.227 115.044891 0.142 115.054222 5.1 115.063957 0.132 116.049881 0.159 117.057312 5.753 128.062042 0.499 129.069931 0.454 130.065277 1.085 139.054794 0.234 140.062119 0.264 141.057495 0.318 141.069977 0.505 143.07309 0.203 145.064972 0.389 152.062225 0.898 153.070053 1.472 154.065338 1.311 154.07811 0.49 155.060013 0.187 155.085693 0.663 156.081207 0.154 165.054337 0.161 165.070236 3.223 166.065521 1.515 167.039978 0.671 167.046539 0.49 167.073227 100.0 167.09903 0.599 167.106934 0.681 167.116135 0.296 167.125565 0.155 179.073471 0.252 180.044998 0.144 180.081238 29.809999 180.117966 0.198 181.089096 7.704 182.096863 25.768 END IONS BEGIN IONS TITLE=CCMSLIB00010150796 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=MCE-DRUG NAME=Lanicemine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 INCHIAUX=FWUQWDCOOWEXRY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150796 SCANS=21072 45.522736 0.208 45.525295 0.213 74.096405 0.133 94.050972 0.136 94.065155 32.119999 94.071091 0.552 94.076134 0.298 94.079147 0.288 94.083099 0.11 106.065193 8.913 167.073944 0.247 180.081375 0.257 181.089279 0.073 182.058655 0.598 182.066452 0.514 182.09668 100.0 182.126053 0.525 182.134811 0.712 182.145828 0.293 182.156097 0.165 182.166809 0.102 199.123459 3.103 199.180817 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010150797 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=MCE-DRUG NAME=Lanicemine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccn1)c1ccccc1 INCHI=InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1 INCHIAUX=FWUQWDCOOWEXRY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150797 SCANS=21073 45.522575 0.161 45.525158 0.248 74.096176 0.107 78.034676 0.066 79.054161 0.072 94.057198 0.138 94.064941 31.714001 94.071785 0.563 94.075592 0.478 94.078758 0.3 94.083031 0.126 106.06498 11.513 106.072662 0.18 106.077866 0.132 106.081146 0.095 167.073318 0.695 180.081528 0.413 181.089279 0.142 182.047531 0.206 182.058701 0.643 182.066498 0.554 182.09671 100.0 182.12616 0.515 182.134781 0.681 182.14592 0.25 182.156158 0.17 182.166779 0.101 199.123611 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010150798 PEPMASS=317.138 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=MCE-DRUG NAME=Combretastatin A4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- INCHIAUX=HVXBOLULGPECHP-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150798 SCANS=21074 51.022991 19.923 53.038662 3.028 55.017883 3.236 56.964745 8.226 57.069756 8.18 61.010517 5.143 63.022961 5.904 65.038605 9.39 66.046417 22.812 75.043854 17.341999 77.038582 36.546001 78.046394 10.282 79.021126 5.771 79.054237 3.349 87.02298 4.382 88.075607 4.93 89.038574 6.309 91.054138 10.444 94.041367 26.931999 95.049133 40.681 98.015167 3.791 99.022888 2.891 102.046455 7.031 103.054222 100.0 105.033478 8.404 105.044746 5.622 106.041321 7.113 106.086128 10.665 107.049042 6.001 109.028442 2.175 109.064743 2.878 111.022888 2.696 113.038612 4.48 115.054268 5.204 119.049133 3.909 121.064766 9.43 122.036316 18.016001 123.044098 4.122 125.038712 2.205 125.059509 4.643 126.046448 4.977 128.062103 3.813 131.049149 41.287998 134.036179 3.424 135.04422 6.355 137.059769 63.391998 139.054306 24.962 139.075378 2.344 140.062149 4.057 141.055298 4.897 141.070114 2.173 143.049255 6.977 149.059738 15.104 149.712723 5.425 149.715759 12.098 150.067642 3.699 151.039078 2.872 151.075317 20.028999 152.046783 4.795 152.062088 10.443 153.069977 18.476999 154.077728 7.596 155.085617 3.838 157.011124 2.516 157.065002 2.14 163.054367 8.514 163.075516 47.338001 164.06221 3.523 165.070023 23.35 167.04921 4.516 167.070435 38.59 167.085648 4.881 168.057144 13.63 169.065353 4.719 173.522797 6.077 173.525253 5.169 173.526764 2.201 175.075958 4.742 176.062164 3.875 181.065063 15.75 181.086548 4.94 182.072815 19.788 183.080658 17.672001 184.051712 4.922 185.059845 5.1 193.064896 5.146 194.072769 3.533 195.080429 5.639 195.10202 4.241 196.051849 4.273 197.059662 8.348 197.09639 7.896 198.067688 2.148 199.075409 15.749 200.083313 2.993 210.067963 10.814 211.07576 22.091 212.04776 6.181 212.083466 9.414 213.055557 4.99 221.060272 1.982 222.067657 1.976 224.083511 3.431 225.091385 55.820999 226.099045 15.361 227.070908 14.427 228.078537 7.029 239.070511 3.932 240.078384 2.588 242.093674 4.603 243.101746 12.203 253.086594 7.999 254.094757 7.668 255.06604 5.226 257.117706 18.129 270.089539 10.453 271.09726 8.891 285.112946 12.44 286.121063 36.759998 302.115662 9.581 317.138916 12.888 317.325531 26.301001 END IONS BEGIN IONS TITLE=CCMSLIB00010150799 PEPMASS=317.138 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=MCE-DRUG NAME=Combretastatin A4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- INCHIAUX=HVXBOLULGPECHP-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150799 SCANS=21075 56.964645 15.116 57.069756 17.281 61.010517 10.864 75.043854 36.633999 79.021126 12.191 88.075607 10.414 91.054077 22.062 95.048889 13.121 103.0541 67.172997 106.086128 22.530001 107.049011 12.678 121.064774 19.921 122.036392 13.854 125.059509 9.808 131.049103 86.976997 135.044327 13.424 137.059677 57.351002 141.055298 10.345 143.049255 14.739 149.059723 31.906 149.712723 11.461 151.075317 42.310001 153.070084 19.951 163.075516 100.0 165.070023 49.327 167.049103 9.54 167.07048 39.389 169.065857 8.789 173.522217 12.838 173.524216 12.127 175.075958 10.016 181.065277 25.205 181.086548 10.436 182.072739 19.329 183.080673 37.331001 184.051544 10.398 193.064896 10.87 195.080322 11.911 195.10202 8.96 197.096405 16.679001 199.075394 33.269001 210.068115 18.421 211.075882 46.667999 212.047989 13.057 212.083435 19.886 213.056259 10.541 225.091629 49.021999 227.071121 30.476 228.078598 14.848 242.093674 9.723 243.10173 9.254 253.086746 16.898001 254.094757 16.198999 255.06604 11.04 257.117706 38.296001 270.089539 22.083 271.097473 18.782 285.112946 26.278999 286.121094 77.653999 302.115662 20.239 317.138916 27.226 317.325531 55.560001 END IONS BEGIN IONS TITLE=CCMSLIB00010150800 PEPMASS=317.138 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=MCE-DRUG NAME=Combretastatin A4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- INCHIAUX=HVXBOLULGPECHP-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150800 SCANS=21076 56.964645 22.503 57.069809 25.726 61.010517 16.173 79.021118 15.265 91.054077 32.844002 95.048889 19.533001 103.054092 100.0 107.049011 18.874001 121.06498 29.657 122.036392 20.624001 131.049118 21.59 135.044327 19.983999 137.059647 53.032001 151.075287 22.774 153.070084 29.701 165.070007 73.432999 167.049103 14.202 169.065857 13.084 173.521774 19.112 181.065277 37.521999 182.072739 28.775999 183.080673 55.575001 184.051544 15.479 193.065231 13.795 195.080322 17.732 199.075394 49.527 210.068115 27.424 211.075882 69.473999 212.047989 19.438 212.083435 29.605 213.056259 15.693 225.091721 38.685001 227.071121 45.369999 228.078598 22.105 243.10173 13.776 255.066315 15.833 END IONS BEGIN IONS TITLE=CCMSLIB00010150801 PEPMASS=317.138 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=MCE-DRUG NAME=Combretastatin A4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- INCHIAUX=HVXBOLULGPECHP-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150801 SCANS=21077 57.069683 14.203 75.043922 20.85 79.021133 14.017 88.075607 11.973 103.054115 30.535 106.086128 25.903 121.064484 21.608999 131.049103 100.0 137.059723 65.939003 149.059723 28.511999 151.075394 43.266998 163.075592 41.328999 165.070099 10.947 167.070389 45.286999 173.524216 13.943 193.064606 12.497 197.096329 19.177 225.091431 44.105 242.093674 11.179 253.086563 17.618 254.095093 18.624001 255.065781 12.693 257.116852 14.906 270.089294 24.957001 271.097473 21.594 286.121124 89.280998 302.115906 22.881001 317.325439 50.094002 END IONS BEGIN IONS TITLE=CCMSLIB00010150802 PEPMASS=317.138 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=MCE-DRUG NAME=Combretastatin A4 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- INCHIAUX=HVXBOLULGPECHP-WAYWQWQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150802 SCANS=21078 75.043816 36.633999 79.021118 9.365 121.064903 10.565 125.059509 9.808 131.049088 57.543999 137.059647 51.049 141.055298 10.345 143.049255 14.739 149.059723 31.906 149.712723 11.461 151.075272 42.310001 163.075485 100.0 167.070587 36.214001 173.522766 10.489 175.075958 10.016 181.086548 10.436 195.10202 8.96 197.096497 14.497 225.091736 49.021999 253.086914 16.898001 254.094345 12.83 257.117981 38.296001 270.089783 22.083 285.112946 26.278999 286.121063 59.164001 302.115448 20.239 317.138916 27.226 317.325623 55.560001 END IONS BEGIN IONS TITLE=CCMSLIB00010150803 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150803 SCANS=21079 44.049355 6.604 50.015186 0.451 51.02301 0.73 55.05397 1.006 56.049198 0.971 63.022957 1.615 65.038628 0.642 67.054276 0.65 70.064781 3.266 74.015121 1.558 75.022949 1.088 76.030785 0.841 77.038605 1.723 78.046417 1.797 84.959312 2.566 86.015152 0.471 87.022942 2.392 88.018234 0.341 89.038628 2.41 90.046516 5.545 91.054214 0.773 92.04911 1.91 95.049179 2.076 98.015152 2.538 99.022949 1.391 100.03083 0.709 102.046432 3.392 103.054207 0.406 106.064751 0.799 110.015221 0.95 111.022987 1.947 112.018288 0.35 113.038628 0.568 114.033928 0.583 114.046539 0.31 115.054283 1.49 117.057373 0.468 117.070122 0.333 122.01516 1.671 123.022972 1.067 124.030777 0.433 125.038597 0.921 126.046432 2.579 127.054306 2.026 128.04953 0.597 128.059372 0.304 128.062119 14.033 128.065094 0.306 129.069855 3.414 130.065018 1.457 130.077316 3.103 131.999481 0.425 133.007294 0.325 134.015137 0.755 135.022964 0.71 137.038681 1.625 138.034012 0.789 138.046524 0.995 139.054306 1.608 140.049591 3.047 142.064835 1.056 143.072586 1.136 145.064941 3.89 146.015259 0.436 147.080414 4.907 148.030975 0.429 149.038712 1.412 149.713409 0.33 149.715591 1.48 149.718063 0.602 150.046524 7.392 151.041916 0.312 151.054367 4.998 152.049545 0.944 152.062149 22.434 152.065216 0.351 153.044891 0.955 153.057434 1.898 153.069962 8.436 154.065094 2.344 155.060501 1.958 156.08075 11.974 157.052063 0.303 157.075958 2.598 157.088776 0.31 161.038742 2.656 162.04657 1.972 162.973648 0.832 163.049744 0.736 163.054398 8.239 164.049667 5.818 164.06221 1.454 164.968475 0.566 165.044861 0.579 165.057556 1.034 165.070129 3.581 166.065369 1.486 167.073257 0.372 169.065033 11.924 170.060303 2.137 171.055496 0.387 173.516174 0.643 173.518234 0.685 173.523392 0.889 173.525665 0.89 174.046707 1.685 175.041916 0.818 175.054489 0.554 176.049728 0.31 176.062317 4.287 177.057556 7.065 177.070129 1.641 178.052994 0.369 178.065384 10.657 178.077957 1.947 179.060623 3.484 179.073181 3.793 179.085815 1.61 180.05603 0.408 180.080933 57.873001 180.984116 0.803 181.075989 2.235 181.088715 0.76 185.038788 0.609 186.046616 0.801 187.041901 0.562 187.054459 3.07 188.049683 5.24 188.062271 1.509 189.057526 2.026 189.070084 7.008 190.065353 9.639 191.060562 2.042 191.073166 4.953 192.068283 4.413 192.081085 0.552 193.065002 0.835 193.075729 1.082 193.101044 0.874 194.060226 1.067 195.055527 0.688 195.091476 1.856 196.07608 0.402 198.046661 1.221 199.041931 0.545 199.054535 0.524 200.062363 3.074 201.057587 1.971 201.07016 0.565 202.065399 1.329 202.078003 2.598 203.060699 3.182 203.073257 4.222 203.085526 1.365 204.056076 0.348 204.068649 2.173 204.0811 19.194 204.093399 0.533 205.065079 0.37 205.076309 48.214001 205.088852 13.68 206.084152 13.128 206.096756 4.439 207.068115 0.416 207.091858 29.113001 207.104263 0.59 208.075897 0.884 208.099701 6.183 212.049835 0.442 213.057709 0.591 214.065491 4.082 215.060745 2.528 215.073318 1.138 215.086029 0.585 216.068588 7.724 216.081146 3.813 217.076385 3.37 217.088959 4.977 218.084259 1.365 218.096512 1.76 219.091812 2.574 220.111938 5.11 223.086609 1.621 227.073425 0.462 229.076401 0.645 230.084183 0.351 231.091919 3.555 232.099594 7.424 233.106934 2.021 235.086639 2.52 236.094498 2.171 243.090775 0.658 245.107117 3.457 246.115021 0.696 247.122894 4.714 248.130692 1.971 252.089264 2.315 253.097351 0.991 263.103271 0.784 265.097076 3.475 276.149475 1.104 279.113159 1.455 293.129822 0.698 304.145325 3.57 321.171417 12.85 322.155273 100.0 322.243683 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010150804 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150804 SCANS=21080 44.049355 6.604 55.05397 1.006 56.049198 0.971 67.054276 0.65 70.064781 3.266 84.959312 2.566 91.054092 0.773 92.049049 1.91 106.064751 0.799 128.061752 1.146 129.069595 2.514 130.064957 1.457 130.077271 3.103 142.064835 1.056 143.072586 1.136 147.080215 3.156 154.064636 1.371 156.08049 8.919 157.075653 1.887 162.973648 0.832 163.049744 0.736 164.968475 0.566 173.516174 0.643 173.518234 0.685 173.522049 0.699 173.52626 0.89 178.078445 0.714 179.085983 0.679 180.080643 17.106001 180.984116 0.803 181.075607 1.681 192.067734 2.211 193.075729 1.082 193.101044 0.874 195.091476 1.856 203.085327 1.365 204.08046 1.466 205.07605 12.8 206.08374 3.824 207.091507 12.157 208.099106 2.017 217.076233 1.309 218.09639 1.76 219.09169 2.574 220.111938 5.11 223.086609 1.621 231.091858 3.555 232.099533 7.424 233.106934 2.021 235.086639 2.52 236.094498 2.171 243.090775 0.658 245.107117 3.457 246.115021 0.696 247.122894 4.714 248.130692 1.971 252.089264 2.315 253.097351 0.991 263.103271 0.784 265.097076 3.475 276.149475 1.104 279.113159 1.455 293.129822 0.698 304.145325 3.57 321.171417 12.85 322.155273 100.0 322.243683 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010150805 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150805 SCANS=21081 44.049328 29.08 55.05397 4.431 56.049198 4.276 67.054276 2.86 70.064781 14.38 84.959312 11.299 91.054092 3.404 92.049049 8.412 106.064751 3.518 128.061508 5.044 129.069458 11.069 130.064957 6.413 130.077271 13.664 142.064835 4.649 143.072586 5.0 147.080048 13.894 154.064636 6.036 156.080444 39.272999 157.075653 8.307 163.049744 3.242 173.518234 3.017 173.52626 3.921 178.078445 3.145 179.085983 2.989 180.080566 75.319 181.075607 7.399 192.067734 9.735 193.075729 4.762 193.101044 3.848 195.091476 8.17 203.085327 6.01 204.08046 6.455 205.075867 56.360001 206.083755 16.837 207.091507 53.526001 208.099106 8.881 217.076233 5.764 218.09639 7.749 219.09169 11.333 220.111938 22.497999 223.086609 7.136 231.09166 15.654 232.099533 32.688 233.106934 8.9 235.086639 11.096 236.094498 9.557 243.090775 2.896 245.107117 15.22 246.115021 3.064 247.122894 20.757999 248.130692 8.678 252.089264 10.192 253.097351 4.365 263.103271 3.452 265.097076 15.299 276.149475 4.862 279.113159 6.405 293.129822 3.072 304.144531 15.72 322.155121 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150806 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150806 SCANS=21082 162.973648 0.832 164.968475 0.566 173.516174 0.643 180.984116 0.803 304.147217 1.515 321.171417 12.85 322.155304 100.0 322.243683 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010150807 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150807 SCANS=21083 44.049484 44.703999 128.062119 23.493999 129.069946 31.875 147.080948 22.406 156.080994 27.452 173.522049 22.587 180.081177 76.515999 205.076843 100.0 206.083618 22.899 231.092789 24.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010150808 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150808 SCANS=21084 44.049351 29.08 55.05405 4.193 56.049305 4.036 67.054276 2.86 70.06485 14.38 84.959335 11.299 91.054153 3.404 92.049202 7.343 106.064789 3.518 128.061859 4.67 129.069641 10.755 130.06517 4.984 130.077362 9.624 142.065125 3.777 143.07254 5.0 147.080231 13.894 154.06459 6.036 156.080582 39.272999 157.075806 7.305 163.049744 3.242 173.52626 3.921 178.078613 2.961 180.08075 75.319 181.075943 7.399 192.067993 9.509 193.076218 3.11 193.101349 3.848 195.091522 8.17 203.085358 6.01 204.080368 5.457 205.076019 56.360001 206.083984 16.837 207.09166 53.526001 208.099258 8.881 217.076019 5.764 218.096588 5.998 219.091904 11.333 220.112061 22.497999 223.0867 7.136 231.09201 15.343 232.09967 27.379 233.107132 8.065 235.086624 10.888 236.09491 9.557 245.107605 14.326 246.115295 2.86 247.123093 20.757999 248.130875 8.678 252.08931 8.29 253.097046 4.365 265.097229 15.299 276.149872 4.862 279.113068 6.405 293.129517 3.072 304.144867 13.026 322.155334 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150809 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=MCE-DRUG NAME=Niraparib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 INCHIAUX=PCHKPVIQAHNQLW-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150809 SCANS=21085 162.973648 0.832 164.968475 0.566 173.516174 0.643 180.984116 0.803 304.147217 1.515 321.171326 12.85 322.155304 100.0 322.243683 0.603 END IONS BEGIN IONS TITLE=CCMSLIB00010150810 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150810 SCANS=21086 54.271626 0.077 65.027054 0.08 65.03862 0.187 69.529778 0.225 77.038628 0.166 78.033829 0.081 79.054268 0.159 89.038628 0.261 91.054276 0.582 95.049187 0.235 96.044426 0.213 102.033905 0.214 103.05426 0.084 104.049545 0.868 105.069946 1.409 109.064964 0.07 115.054314 0.9 116.049423 0.619 117.057373 2.038 117.070038 0.719 118.065239 0.082 119.049309 0.142 119.073128 0.073 120.044426 0.132 128.06218 0.437 129.069962 1.244 130.064941 0.076 132.044327 0.223 134.060196 0.294 140.049576 1.132 141.057434 1.282 141.070023 0.158 142.065262 5.879 142.077927 0.183 144.044647 0.07 145.052643 0.264 145.06485 0.11 149.706436 0.131 149.713318 0.179 149.716492 0.416 149.718628 0.084 149.721848 0.161 149.729172 0.116 152.049652 0.111 152.062332 0.08 153.070053 0.108 154.06517 0.223 155.06044 0.071 158.060181 0.192 163.054337 0.154 163.063065 0.096 164.062119 0.173 165.057602 0.082 165.070038 0.575 166.065292 0.097 166.077881 0.272 167.073227 0.136 170.060257 0.094 173.522079 0.189 173.524673 0.233 173.527695 0.203 176.049805 0.144 176.062317 0.071 177.070236 0.097 178.065292 0.229 178.078003 0.368 179.085785 1.076 182.06044 0.084 185.038895 0.08 187.05452 0.324 188.049942 0.075 188.062286 0.119 189.05748 0.265 189.070114 1.953 190.065323 0.705 190.077972 0.86 191.073196 3.374 191.085785 0.154 192.080933 1.11 192.093552 0.117 193.088867 0.289 194.096695 0.089 198.046616 0.124 199.054062 0.083 200.062302 0.236 201.057587 0.099 202.065399 0.37 202.077942 0.262 203.073151 0.214 203.0858 0.302 204.081146 2.691 204.093399 0.106 205.088974 0.876 205.101883 0.518 206.096848 2.292 207.104523 0.566 211.05481 0.101 212.049881 0.207 213.0578 0.375 213.070236 0.313 214.065521 0.923 214.078079 0.076 215.073334 4.639 215.0858 0.42 216.076187 0.075 216.081192 5.738 216.093506 0.076 217.073151 0.075 217.076553 0.279 217.078934 0.159 217.088959 37.618 217.098816 0.188 217.101273 0.239 217.104828 0.099 218.096863 8.996 219.104752 0.93 220.112427 0.092 221.083801 0.075 223.04213 0.141 224.049881 0.56 225.057739 0.671 226.065521 2.884 227.07341 1.793 228.081223 8.231 229.089081 0.263 230.096863 3.462 231.104736 7.266 232.098801 0.209 232.10141 0.129 232.112503 26.795 232.123383 0.156 232.126114 0.172 233.095413 0.145 233.120377 6.156 234.128128 2.27 236.10733 0.19 237.0578 0.073 238.065567 0.35 239.073303 1.359 240.081161 1.565 241.088959 7.573 242.068466 0.158 242.096832 5.37 243.080811 0.239 243.10466 7.728 243.132935 0.151 244.076172 3.542 245.054703 0.156 245.083923 5.018 246.091675 0.19 250.122894 0.23 258.091705 0.406 259.099396 0.48 260.090881 0.189 260.094147 0.152 260.107208 29.813999 260.120239 0.169 260.123383 0.195 260.140076 0.119 262.086945 0.121 263.094513 1.584 277.110474 0.111 278.0466 0.389 278.061279 0.299 278.079498 0.067 278.089874 0.108 278.094604 0.252 278.100098 0.564 278.103638 0.485 278.118011 100.0 278.131927 0.428 278.136108 0.673 278.146271 0.115 278.150238 0.132 278.175507 0.295 278.189758 0.446 279.12149 0.07 280.134064 0.227 349.191467 4.331 END IONS BEGIN IONS TITLE=CCMSLIB00010150811 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150811 SCANS=21087 91.054306 0.372 104.049606 0.33 105.070084 0.449 115.054459 0.393 116.048965 0.229 117.057388 0.918 117.070206 0.432 119.049362 0.247 129.070129 0.753 132.044083 0.302 140.049545 0.493 141.057846 0.324 142.065414 3.624 142.078156 0.203 145.053146 0.272 149.717285 0.5 165.06987 0.218 173.524109 0.347 173.527695 0.354 179.085846 0.733 190.078156 0.439 191.073578 0.976 192.081024 0.628 204.081299 2.578 205.103409 0.32 206.097092 1.681 207.104401 0.421 215.085587 0.489 216.081482 1.33 217.089127 19.468 218.09697 9.115 219.104858 1.419 227.073669 0.859 228.081421 10.911 230.096893 1.198 231.104904 5.22 232.112686 36.990002 233.095413 0.253 233.120605 3.28 234.128143 1.042 241.089081 0.991 242.068466 0.276 242.096954 6.253 243.104828 5.691 243.132935 0.263 244.076324 3.018 245.054703 0.273 245.084 7.295 250.123016 0.267 258.091644 0.509 259.099243 0.73 260.107452 12.353 260.140076 0.207 263.094727 1.73 278.0466 0.678 278.061279 0.522 278.118134 100.0 278.149658 0.23 278.175507 0.515 278.189758 0.778 280.134064 0.395 349.191467 7.554 END IONS BEGIN IONS TITLE=CCMSLIB00010150813 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150813 SCANS=21089 91.054306 1.005 104.049606 0.893 105.070084 1.213 115.054459 1.061 116.048965 0.619 117.057388 2.481 117.070206 1.167 119.049362 0.669 129.070129 2.035 132.044083 0.815 140.049545 1.333 141.057846 0.877 142.065414 9.797 142.078156 0.55 145.053146 0.735 165.06987 0.59 173.528854 0.693 179.085846 1.981 190.078156 1.188 191.073578 2.639 192.081024 1.697 204.081299 6.968 205.103409 0.864 206.097092 4.544 207.104401 1.139 215.085587 1.321 216.081482 3.595 217.089127 52.630001 218.09697 24.642 219.104858 3.835 227.073669 2.321 228.081421 29.497 230.096893 3.238 231.104904 14.111 232.112686 100.0 233.095413 0.684 233.120575 8.867 234.128143 2.817 241.089081 2.679 242.068466 0.746 242.096954 16.903999 243.104828 15.386 243.132935 0.712 244.076324 8.158 245.054703 0.737 245.084 19.721001 250.123016 0.722 258.091644 1.375 259.099243 1.973 260.107483 33.396 260.140076 0.56 263.094727 4.678 278.118439 6.683 278.149658 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010150814 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150814 SCANS=21090 173.526855 0.394 278.046631 0.747 278.061768 0.578 278.118256 100.0 278.17572 0.514 278.189423 0.761 280.134216 0.44 349.191528 8.4 END IONS BEGIN IONS TITLE=CCMSLIB00010150815 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150815 SCANS=21091 149.717285 0.5 173.524109 0.347 233.120911 0.282 260.107025 0.796 278.04657 0.678 278.060791 0.522 278.118011 100.0 278.175293 0.515 278.190033 0.778 280.13385 0.3 349.191284 1.824 END IONS BEGIN IONS TITLE=CCMSLIB00010150816 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150816 SCANS=21092 91.054306 1.005 104.049606 0.893 105.070084 1.213 115.054459 1.061 116.048965 0.619 117.057388 2.481 117.070206 1.167 119.049362 0.669 129.070129 2.035 132.044083 0.815 140.049545 1.333 141.057846 0.877 142.065414 9.797 142.078156 0.55 145.053146 0.735 165.06987 0.59 173.528854 0.693 179.085846 1.981 190.078156 1.188 191.073578 2.639 192.081024 1.697 204.081299 6.968 205.103409 0.864 206.097092 4.544 207.104401 1.139 215.085587 1.321 216.081482 3.595 217.089127 52.630001 218.09697 24.642 219.104858 3.835 227.073669 2.321 228.081436 29.497 230.096893 3.238 231.104904 14.111 232.112686 100.0 233.095413 0.684 233.120575 8.867 234.128143 2.817 241.089081 2.679 242.068466 0.746 242.096954 16.903999 243.104828 15.386 243.132935 0.712 244.076324 8.158 245.054703 0.737 245.084 19.721001 250.123016 0.722 258.091644 1.375 259.099243 1.973 260.107483 33.396 260.140076 0.56 263.094727 4.678 278.118439 6.683 278.149658 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010150817 PEPMASS=349.191 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=MCE-DRUG NAME=ACRIVASTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ INCHIAUX=PWACSDKDOHSSQD-IUTFFREVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150817 SCANS=21093 173.524109 0.347 233.120911 0.282 260.107025 0.796 278.04657 0.678 278.060791 0.522 278.118011 100.0 278.175293 0.515 278.190033 0.778 280.13385 0.3 349.191284 1.824 END IONS BEGIN IONS TITLE=CCMSLIB00010150818 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150818 SCANS=21094 41.038658 1.012 42.033894 2.683 43.054291 0.926 44.049515 4.922 54.033817 0.596 55.029076 2.76 55.04174 0.554 56.0495 24.959 58.065113 5.474 59.130127 0.931 59.13327 0.955 63.022919 0.908 65.038582 2.05 67.054184 0.48 68.049469 2.182 69.057228 0.48 70.039902 5.01 70.065086 2.038 71.060318 2.621 71.072914 3.019 72.080734 6.066 72.983963 4.701 77.038605 1.738 79.054199 3.713 80.049423 1.057 82.039925 9.173 82.065125 1.1 83.06031 8.107 83.072906 0.761 84.06823 0.639 84.08075 10.409 86.096321 18.663 88.030762 0.659 89.038597 17.673 91.054222 4.439 92.049454 1.452 93.069839 1.248 94.041267 0.869 95.04911 5.209 96.04435 1.742 96.08078 0.594 96.983925 1.569 97.075996 0.783 98.083786 0.623 98.096375 6.502 98.999634 5.807 99.091583 0.506 100.050438 1.152 103.054161 1.858 104.049431 2.173 105.044724 0.679 105.057182 0.679 105.069763 0.702 106.065125 5.448 107.049149 3.706 107.072975 0.749 108.044342 0.819 108.05558 12.238 108.080887 0.545 110.060097 1.141 110.096596 0.461 111.043976 0.472 111.091675 27.254999 111.1007 0.846 113.107285 2.577 117.057198 0.737 117.069618 1.126 118.041252 0.588 118.065117 4.009 119.073013 1.779 120.044403 2.124 120.08075 13.559 121.052185 1.945 121.064827 2.787 122.060059 1.929 122.999641 11.084 124.007469 4.292 125.107285 13.638 126.066231 2.003 126.115112 13.641 128.045395 0.596 128.062164 0.535 129.069717 0.757 130.06514 1.231 131.049149 1.069 131.073242 1.443 132.044327 2.863 132.080765 4.038 132.960693 1.884 133.0522 3.012 133.076187 0.498 134.060043 5.666 134.083862 0.811 135.067902 2.776 135.091766 1.248 136.075684 5.474 144.080841 6.366 145.065125 1.069 146.060089 3.434 146.096466 5.198 147.068298 0.827 147.080643 0.756 148.039307 0.55 148.075699 13.004 149.046967 0.659 149.083481 1.067 149.107483 0.539 149.706635 0.892 149.712936 1.402 149.716034 2.432 149.718445 1.225 149.721878 1.256 149.728058 0.924 151.018356 0.943 156.080597 0.962 158.060013 1.929 158.97641 43.865002 159.067825 0.521 160.075699 2.3 161.08345 1.626 161.107529 1.936 162.091446 6.362 162.115356 1.48 163.123123 8.584 164.070724 3.093 172.076096 3.707 173.517761 0.719 173.521332 2.014 173.524277 2.144 173.526596 1.225 173.531021 1.497 174.091629 9.602 175.086731 1.947 176.094681 0.949 176.107269 0.525 177.078583 7.222 177.102478 39.473999 177.107117 0.521 177.138824 9.279 178.086578 2.617 178.110321 2.942 179.118134 1.835 186.091309 0.65 186.971558 6.527 188.131195 3.216 189.138824 3.341 190.086258 0.718 191.094101 1.059 191.117798 0.649 192.091614 0.462 192.10199 78.732002 192.107269 0.527 192.118759 0.808 200.107239 1.92 203.1548 2.329 204.102646 1.486 204.125809 1.459 204.162323 1.714 205.133987 8.814 205.169907 5.964 207.150467 0.993 217.133835 7.168 218.117859 8.26 219.149475 100.0 219.161758 0.507 220.157578 9.906 221.165039 1.592 231.149719 4.491 234.136658 14.693 235.144424 50.358002 235.151398 0.608 246.173462 3.253 247.180954 4.859 256.004211 23.697001 259.181366 1.048 275.176727 1.388 277.191711 14.047 312.03125 2.864 447.099487 1.499 532.187195 29.847 END IONS BEGIN IONS TITLE=CCMSLIB00010150819 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150819 SCANS=21095 44.0495 5.619 55.029049 3.151 56.049435 9.325 58.065071 6.25 59.130127 1.062 59.13327 1.09 70.039856 5.72 70.065056 1.702 71.060234 1.601 71.072899 3.447 72.080696 3.283 79.054192 2.083 82.039879 10.109 83.060249 8.695 84.080673 6.893 86.096306 21.308001 91.054344 1.225 95.049095 0.88 98.096329 6.67 100.050407 1.316 103.054024 1.185 106.06517 1.456 107.049164 3.378 108.05558 13.973 111.091644 23.816 111.1007 0.966 113.107269 2.942 117.057175 0.842 117.069618 1.286 118.06517 3.775 119.073051 2.031 120.044403 1.212 120.080757 15.48 121.064888 2.62 122.060135 2.004 125.107269 14.886 126.066231 2.287 126.11512 12.92 129.069717 0.864 130.065201 1.405 131.073242 1.648 132.080765 4.61 133.05217 1.377 134.060059 6.469 135.067932 3.169 136.075668 6.25 144.080841 7.268 145.065125 1.22 146.060135 3.921 146.096481 5.935 147.068665 0.885 147.080643 0.863 148.075775 12.464 156.080597 1.099 158.976425 15.159 160.075684 2.368 161.083435 1.856 161.107529 2.211 162.091446 7.264 162.115356 1.69 163.123123 9.801 164.070923 2.811 172.076096 4.233 173.517761 0.82 173.521133 2.299 173.524277 2.425 173.531021 1.71 174.091736 10.963 175.086731 2.223 177.102585 31.66 177.138947 4.014 178.086792 2.988 178.110321 3.359 179.118134 2.095 186.97168 7.453 188.131195 3.671 189.138824 3.814 190.086075 0.82 192.102158 56.061001 192.118759 0.923 200.107239 2.192 203.1548 2.659 204.102646 1.697 204.125809 1.666 204.162323 1.957 205.133987 10.064 205.169907 6.809 207.150467 1.133 217.133881 8.184 218.117905 4.495 219.149551 100.0 220.157578 11.31 221.165039 1.818 231.149719 5.128 234.136795 16.775999 235.144547 36.104 246.173462 3.714 247.180954 5.548 256.004333 27.056 259.181366 1.196 275.176727 1.585 277.191711 16.038 312.03125 3.27 447.099487 1.712 532.187195 34.077999 END IONS BEGIN IONS TITLE=CCMSLIB00010150820 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150820 SCANS=21096 44.049484 10.024 55.029049 5.62 56.049404 16.632999 58.065052 11.148 70.039848 10.204 70.065033 3.037 71.060234 2.856 71.072861 6.148 72.080688 5.856 79.054192 3.716 82.039864 18.032 83.060242 15.51 84.080666 12.296 86.096306 28.847 91.054344 2.184 95.049095 1.571 98.096268 11.897 100.050407 2.347 103.054024 2.114 106.06517 2.597 107.049164 6.026 108.055557 24.924 111.091637 42.481998 111.1007 1.724 113.107269 5.248 117.057175 1.502 117.069618 2.293 118.065033 6.734 119.073051 3.622 120.044403 2.161 120.080795 27.614 121.064888 4.674 122.060135 3.575 125.107269 25.080999 126.066231 4.08 126.115128 23.042999 129.069717 1.542 130.065201 2.506 131.073242 2.94 132.080856 8.224 133.05217 2.456 134.060028 11.54 135.067932 5.653 136.075653 11.149 144.080887 12.964 145.065125 2.177 146.060028 6.994 146.096481 10.586 147.068665 1.579 147.080643 1.54 148.07576 22.232 156.080597 1.96 158.97644 27.039 160.075684 4.225 161.083435 3.311 161.107529 3.943 162.091461 12.957 162.115417 2.473 163.12326 12.373 164.071075 4.144 172.076279 5.723 173.517761 1.463 173.531021 3.05 174.091812 19.058001 175.086731 3.966 177.102631 56.473999 177.138962 4.355 178.086716 5.33 178.110458 5.958 179.118073 2.41 186.971741 13.294 188.131363 6.549 189.138977 5.98 190.086075 1.462 192.102234 100.0 192.118759 1.646 200.108353 1.758 204.102676 3.026 204.125427 2.429 205.134048 17.951 205.168869 1.849 217.133987 6.325 218.118027 3.301 219.149765 34.637001 220.158066 5.325 221.165054 1.704 231.149826 9.147 234.137009 5.146 235.144943 11.263 256.004578 19.207001 312.031586 5.833 447.101379 3.053 END IONS BEGIN IONS TITLE=CCMSLIB00010150821 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150821 SCANS=21097 59.130127 3.118 59.13327 3.199 173.521729 6.746 173.524277 7.115 219.148956 12.185 235.143326 3.189 277.190979 8.085 532.187195 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150822 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150822 SCANS=21098 44.049526 2.867 56.049576 2.092 58.065105 3.003 70.039864 3.267 70.065094 1.197 71.073006 1.395 72.080711 1.329 82.039902 7.078 83.060287 3.313 84.080696 3.82 86.096306 21.308001 98.096397 5.594 108.055733 1.956 111.091652 10.436 113.107262 2.421 118.065613 1.136 120.080627 4.482 125.107262 14.886 126.115105 12.92 132.080475 1.538 134.060196 1.748 136.075684 1.399 144.08078 4.247 146.060379 1.632 146.096481 2.478 148.075821 5.192 158.976349 2.972 162.091385 3.027 162.115311 1.69 163.123047 9.801 164.070786 2.811 172.075958 4.233 173.520447 2.035 173.531036 1.288 174.09166 10.963 177.102539 29.361 177.138931 4.014 178.08696 1.345 178.110184 3.359 179.118179 2.095 186.971542 3.562 188.130966 2.868 189.138702 3.814 192.102036 38.237999 200.106735 2.192 203.1548 2.659 204.102615 1.578 204.126114 1.666 204.162323 1.957 205.133942 8.781 205.170059 6.809 207.150467 1.133 217.133835 8.184 218.117859 4.495 219.149536 100.0 220.15744 11.31 221.165039 1.818 231.149597 4.391 234.136749 16.775999 235.144516 36.104 246.173462 3.714 247.180954 5.548 256.004242 27.056 259.181366 1.196 275.176727 1.585 277.191833 16.038 312.030914 3.262 447.097046 1.319 END IONS BEGIN IONS TITLE=CCMSLIB00010150823 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150823 SCANS=21099 44.049484 10.024 55.029049 5.62 56.049416 16.632999 58.065075 11.148 70.039871 10.204 70.065033 3.037 71.060234 2.856 71.072861 6.148 72.080688 5.856 79.054192 3.716 82.039864 18.032 83.060249 15.51 84.080688 12.296 86.096321 28.847 91.054344 2.184 95.049095 1.571 98.096321 11.897 100.050407 2.347 103.054024 2.114 106.06517 2.597 107.049164 6.026 108.055588 24.924 111.091652 42.481998 111.1007 1.724 113.107269 5.248 117.057175 1.502 117.069618 2.293 118.065033 6.734 119.073051 3.622 120.044403 2.161 120.080788 27.614 121.064888 4.674 122.060135 3.575 125.107307 25.080999 126.066231 4.08 126.115158 23.042999 129.069717 1.542 130.065201 2.506 131.073242 2.94 132.080856 8.224 133.05217 2.456 134.060043 11.54 135.067932 5.653 136.075729 11.149 144.080902 12.964 145.065125 2.177 146.060028 6.994 146.096481 10.586 147.068665 1.579 147.080643 1.54 148.075775 22.232 156.080597 1.96 158.976425 27.039 160.075684 4.225 161.083435 3.311 161.107529 3.943 162.091431 12.957 162.115417 2.473 163.12326 12.373 164.071075 4.144 172.076279 5.723 173.517761 1.463 174.091782 19.058001 175.086731 3.966 177.102631 56.473999 177.138962 4.355 178.086716 5.33 178.110458 5.958 179.118073 2.41 186.97171 13.294 188.131363 6.549 189.138977 5.98 190.086075 1.462 192.102264 100.0 192.118759 1.646 200.108353 1.758 204.102676 3.026 204.125427 2.429 205.134094 17.951 205.168869 1.849 217.133987 6.325 218.118027 3.301 219.149796 34.637001 220.158066 5.325 221.165054 1.704 231.149826 9.147 234.137009 5.146 235.144867 11.263 256.004456 19.207001 312.031586 5.833 447.101379 3.053 END IONS BEGIN IONS TITLE=CCMSLIB00010150824 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150824 SCANS=21100 59.130127 3.118 59.13327 3.199 173.521729 6.746 219.148956 12.185 235.143326 3.189 277.190979 8.085 532.18689 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150825 PEPMASS=532.188 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=MCE-DRUG NAME=terconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1 INCHIAUX=BLSQLHNBWJLIBQ-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150825 SCANS=21101 44.049526 2.867 56.049576 2.092 58.065105 3.003 70.039932 3.267 70.065094 1.197 71.073006 1.395 72.080711 1.329 82.039902 7.078 83.060287 3.313 84.080696 3.82 86.096344 21.308001 98.096397 5.594 108.055733 1.956 111.091667 10.436 113.107262 2.421 118.065613 1.136 120.080627 4.482 125.1073 14.886 126.115135 12.92 132.080475 1.538 134.060196 1.748 136.075684 1.399 144.080811 4.247 146.060379 1.632 146.096481 2.478 148.075821 5.192 158.976349 2.972 162.091385 3.027 162.115311 1.69 163.123047 9.801 164.070786 2.811 172.075958 4.233 173.520447 2.035 174.091644 10.963 177.102539 29.361 177.138931 4.014 178.08696 1.345 178.110184 3.359 179.118179 2.095 186.971542 3.562 188.130966 2.868 189.138702 3.814 192.102036 38.237999 200.106735 2.192 203.1548 2.659 204.102615 1.578 204.126114 1.666 204.162323 1.957 205.133881 8.781 205.170059 6.809 207.150467 1.133 217.133911 8.184 218.117859 4.495 219.149521 100.0 220.157425 11.31 221.165039 1.818 231.149597 4.391 234.136719 16.775999 235.144516 36.104 246.173462 3.714 247.180954 5.548 256.004181 27.056 259.181366 1.196 275.176727 1.585 277.191803 16.038 312.030914 3.262 447.097046 1.319 END IONS BEGIN IONS TITLE=CCMSLIB00010150826 PEPMASS=561.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150826 SCANS=21102 42.033916 3.159 43.041748 0.227 44.049553 1.043 54.033905 0.277 55.017876 1.024 56.049526 1.214 57.057358 0.264 58.065147 14.704 67.054276 0.342 70.065109 10.507 71.072975 0.39 72.080757 3.187 79.054237 0.23 80.049469 0.253 82.065147 0.941 83.049042 2.084 84.080757 0.523 85.075974 0.324 86.096397 2.36 91.054245 0.435 97.07605 1.279 98.083855 0.76 105.069901 0.299 106.065186 0.849 115.054321 0.286 117.05735 0.873 117.069786 0.233 118.065132 1.151 119.072929 0.369 120.080864 0.382 121.076134 0.249 129.06987 0.67 130.065155 1.661 131.060425 0.225 131.072998 0.685 132.068237 0.52 132.080734 0.677 133.076065 1.124 134.083862 1.164 142.065201 0.291 143.060394 0.28 143.073044 1.962 144.068329 0.535 144.080856 2.195 145.064865 0.236 145.076202 0.71 145.088699 0.316 146.096481 1.091 147.091721 0.612 149.711853 0.244 149.713928 0.95 149.716492 1.173 149.718704 0.404 149.721085 0.321 154.065216 0.876 155.060562 0.293 155.073044 1.062 156.068192 1.267 156.080887 2.805 157.076126 2.126 157.08873 1.43 158.083939 2.002 158.096619 1.324 159.091751 0.495 166.065186 0.28 167.07312 1.063 168.068268 0.314 168.081024 1.181 169.076233 2.659 169.088806 0.465 170.083939 1.737 170.096802 1.528 171.091858 5.625 172.075775 0.237 172.099625 1.049 172.112839 0.482 173.107529 2.208 173.521469 0.991 173.524475 1.078 173.52713 0.248 176.118454 0.406 180.081009 0.584 181.076279 0.573 181.088837 0.337 182.060303 0.231 182.084061 2.542 182.096649 0.931 182.099152 0.491 183.068192 0.271 183.091949 4.658 183.10434 0.325 184.075989 2.282 184.099747 3.747 185.070923 0.282 185.083786 0.285 185.10759 4.209 186.091431 0.407 186.11528 0.723 187.123184 3.308 189.138885 0.935 192.15062 0.46 194.08374 0.218 195.091904 1.697 196.099701 1.055 197.071198 0.369 197.08374 0.345 197.107574 6.798 198.078827 0.452 198.091476 0.297 198.115326 1.427 199.087143 0.84 199.123215 19.391001 200.118347 0.218 204.149857 6.564 207.091919 0.397 209.071136 0.288 209.107681 1.25 210.115387 0.44 211.086868 2.071 211.123367 1.503 212.094894 0.323 212.118866 0.223 213.102509 1.078 213.139008 1.952 215.118469 0.844 215.141891 0.507 217.133942 0.984 218.129364 2.669 220.145111 1.775 223.08699 0.991 223.123367 0.303 225.102615 2.002 225.139038 3.293 226.134216 0.565 227.11821 3.232 227.142288 0.517 228.149979 4.924 229.135315 0.398 230.165482 1.889 237.102722 0.232 239.118103 0.357 239.142242 0.428 240.113281 0.241 240.150131 1.083 241.133377 0.687 241.157715 1.048 242.165588 3.844 244.18129 5.144 254.165558 11.526 255.13707 0.746 255.173126 0.525 256.181122 50.543999 256.196625 0.261 260.176483 0.49 266.165649 1.15 269.152588 0.677 270.160675 1.345 272.176392 8.366 274.192108 11.719 276.207764 0.857 282.160675 5.646 284.105011 0.57 284.146973 1.152 284.158051 0.395 284.168457 0.504 284.176483 96.195999 302.106995 0.541 302.154755 0.457 302.187103 100.0 561.280212 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010150827 PEPMASS=561.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150827 SCANS=21103 55.017876 1.024 56.049492 0.879 58.065132 14.704 70.065094 10.507 72.080734 3.091 82.06514 0.483 83.049049 2.084 84.08075 0.523 86.09639 2.36 97.07605 1.279 98.083824 0.403 130.06488 0.469 132.068237 0.52 132.080383 0.449 134.083786 1.164 143.073074 0.633 144.080826 1.042 145.076447 0.535 146.096481 1.091 147.091644 0.499 156.068008 0.807 156.080978 1.898 157.076019 0.866 157.088806 0.393 158.083847 2.002 158.096786 1.324 159.091568 0.495 167.07283 0.473 168.081024 0.698 169.076324 1.678 170.083603 1.227 170.097092 1.528 171.091873 5.625 172.099503 1.049 172.11348 0.482 173.107559 2.208 173.520554 0.991 173.523773 0.943 176.118454 0.406 180.080978 0.408 182.083847 1.473 182.099152 0.491 183.092072 1.907 184.076096 2.282 184.099731 3.747 185.107666 4.209 186.11525 0.723 187.123184 3.308 189.138916 0.935 192.15062 0.46 195.091934 0.804 196.099777 1.055 197.107681 6.798 198.115311 1.427 199.087708 0.84 199.12326 19.391001 204.149918 6.564 209.107651 1.25 210.115601 0.44 211.087082 0.632 211.123459 1.503 213.102585 0.724 213.139084 1.952 215.118469 0.844 215.141876 0.507 217.134109 0.984 218.129379 2.669 220.145111 1.775 223.087173 0.548 225.102554 1.982 225.13913 3.293 227.118286 3.232 227.142288 0.517 228.150085 4.924 229.135315 0.398 230.165436 1.889 239.142136 0.428 240.150467 1.083 241.133163 0.687 241.157822 1.048 242.165695 3.844 244.181473 5.144 254.165649 11.526 255.137619 0.746 255.172989 0.525 256.181396 36.671001 260.176483 0.49 266.16568 1.15 269.152588 0.591 270.160828 1.345 272.176666 8.366 274.192413 11.719 276.207764 0.857 282.160858 5.646 284.105011 0.57 284.146973 1.152 284.176697 96.195999 302.106995 0.541 302.154755 0.457 302.187164 100.0 561.280212 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010150828 PEPMASS=561.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150828 SCANS=21104 55.017876 2.793 56.049492 2.396 58.065132 40.096001 70.065094 28.650999 72.080734 8.43 82.06514 1.317 83.049133 5.684 84.08075 1.426 86.09639 6.437 97.07605 3.488 98.083824 1.1 130.06488 1.279 132.068237 1.417 132.080383 1.224 134.083786 3.173 143.073074 1.726 144.080826 2.841 145.076447 1.46 146.096481 2.975 147.091644 1.36 156.068008 2.202 156.080978 5.176 157.076019 2.362 157.088806 1.073 158.083847 5.459 158.096786 3.61 159.091568 1.349 167.07283 1.291 168.081024 1.903 169.076324 4.575 170.083603 3.346 170.097092 4.166 171.091873 15.34 172.099503 2.86 172.11348 1.313 173.107559 6.021 173.523773 2.571 176.118454 1.107 180.080978 1.112 182.083847 4.018 182.099152 1.338 183.092072 5.199 184.076096 6.222 184.099731 10.218 185.107666 11.478 186.11525 1.971 187.123184 9.02 189.138916 2.549 192.15062 1.253 195.091934 2.192 196.099777 2.878 197.107681 18.538 198.115311 3.891 199.087708 2.292 199.12326 52.879002 204.149918 17.900999 209.107651 3.409 210.115601 1.201 211.087082 1.724 211.123459 4.099 213.102585 1.973 213.139084 5.322 215.118469 2.3 215.141876 1.381 217.134109 2.684 218.129242 7.279 220.144974 4.622 223.087173 1.496 225.102554 5.406 225.13913 8.979 227.118286 8.814 227.142288 1.41 228.150085 13.427 229.135315 1.085 230.165573 5.151 239.142136 1.167 240.150467 2.954 241.133163 1.874 241.157822 2.857 242.16571 10.482 244.181519 14.029 254.165634 31.431 255.137619 2.033 255.172989 1.433 256.181213 100.0 266.16568 3.136 269.152588 1.613 270.160828 3.667 272.176392 9.1 274.1922 8.349 282.160889 15.395 284.176483 32.685001 302.188385 1.237 END IONS BEGIN IONS TITLE=CCMSLIB00010150829 PEPMASS=561.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150829 SCANS=21105 83.048836 0.839 173.520554 1.031 218.12973 1.163 220.145233 1.845 230.164948 0.517 242.165604 0.607 244.181305 1.695 254.165726 1.512 256.18161 37.251999 260.176483 0.509 272.176819 8.696 274.192566 12.183 276.207764 0.891 282.160614 0.696 284.105011 0.593 284.146973 1.198 284.176819 100.0 302.154755 0.475 302.187561 43.058998 END IONS BEGIN IONS TITLE=CCMSLIB00010150830 PEPMASS=561.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Entrectinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150830 SCANS=21106 256.181091 4.514 272.176575 2.235 274.192078 3.564 284.176453 39.375 302.106995 0.541 302.186981 100.0 561.280212 0.727 END IONS BEGIN IONS TITLE=CCMSLIB00010150831 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=MCE-DRUG NAME=L-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150831 SCANS=21107 42.033844 1.366 43.041683 0.306 50.015118 0.71 51.022934 20.622 52.030766 0.091 53.038567 1.985 57.934692 0.255 62.018433 0.074 62.989769 0.251 63.022884 0.285 65.038521 3.079 74.015045 0.124 75.022865 0.248 76.030678 0.447 77.038498 25.757999 77.041122 0.281 78.013145 0.271 78.046356 0.201 78.491768 0.068 79.020943 0.244 79.054092 2.976 80.049385 0.444 81.033379 0.074 83.94101 0.111 86.003403 0.124 89.038521 0.15 90.046318 0.106 91.054138 14.304 91.057571 0.162 92.049416 0.106 93.057228 0.293 93.069794 4.677 94.065056 0.238 95.049049 26.658001 95.052254 0.266 101.951729 0.195 102.04631 1.602 103.047836 0.1 103.050056 0.257 103.054115 55.223999 103.057243 0.533 103.060928 0.319 103.069939 0.218 104.049408 0.17 105.04464 3.975 105.057251 0.116 107.048973 0.899 108.49334 0.154 117.057236 0.18 118.065041 0.957 119.0728 0.939 119.951042 0.224 119.962158 0.421 120.060211 0.254 120.066841 0.08 120.075546 0.667 120.080666 100.0 120.084831 0.958 120.088379 0.796 120.096352 0.46 120.100739 0.409 120.106544 0.203 121.064674 0.099 124.991676 0.159 131.049011 1.705 142.96666 0.506 142.97818 0.486 149.05957 0.623 149.715454 0.226 153.958923 0.165 166.08638 4.24 END IONS BEGIN IONS TITLE=CCMSLIB00010150832 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=MCE-DRUG NAME=L-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150832 SCANS=21108 42.033756 1.347 51.022923 0.416 53.03849 0.621 57.934628 0.569 62.989769 0.56 65.038406 0.39 77.038399 1.737 78.013145 0.603 79.020943 0.545 79.054024 6.638 80.049271 0.386 91.054039 7.236 93.069695 5.485 95.048927 11.9 101.951729 0.434 102.046242 0.883 103.054054 48.696999 103.060928 0.712 103.069939 0.485 105.044594 2.255 107.04892 2.005 118.064896 0.547 119.072548 0.771 119.951042 0.499 119.962158 0.938 120.060211 0.566 120.080589 100.0 120.088837 1.776 120.096428 1.026 120.100739 0.913 120.106544 0.453 124.991676 0.354 131.048996 3.802 142.96666 1.129 142.97818 1.085 149.05957 1.389 153.958923 0.367 166.08638 9.456 END IONS BEGIN IONS TITLE=CCMSLIB00010150833 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=MCE-DRUG NAME=L-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150833 SCANS=21109 42.033756 2.766 51.022923 0.855 53.03849 1.276 57.934628 1.168 62.989769 1.151 65.038406 0.8 77.038399 3.567 79.054024 13.632 80.049271 0.794 91.054039 14.858 93.069695 11.264 95.048927 24.436001 101.951729 0.891 102.046242 1.812 103.054054 100.0 103.060928 1.462 103.069939 0.997 105.044594 4.631 107.048904 0.78 118.064896 1.124 119.072548 1.583 119.951042 1.024 119.962158 1.926 120.080666 43.120998 END IONS BEGIN IONS TITLE=CCMSLIB00010150834 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=MCE-DRUG NAME=L-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150834 SCANS=21110 78.013161 0.642 79.020851 0.58 103.053993 1.616 107.048935 1.31 120.060211 0.602 120.080574 100.0 120.089119 1.89 120.096306 1.092 120.100685 0.792 120.106583 0.389 124.991676 0.377 131.049026 4.045 142.966629 1.201 142.978226 1.154 149.059708 1.477 166.08638 10.06 END IONS BEGIN IONS TITLE=CCMSLIB00010150835 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=MCE-DRUG NAME=L-phenylalanine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150835 SCANS=21111 78.013123 0.582 79.021042 0.466 103.054024 2.994 107.048912 2.005 120.080589 100.0 120.088539 1.724 120.096596 0.758 120.100784 0.913 120.106514 0.453 131.048965 3.416 142.96669 1.029 142.978119 1.047 149.059326 0.813 153.958923 0.367 166.086365 3.465 END IONS BEGIN IONS TITLE=CCMSLIB00010150836 PEPMASS=260.176 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=MCE-DRUG NAME=PRIMAQUINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150836 SCANS=21112 41.038559 5.304 51.022907 0.896 58.932625 5.153 59.940437 6.023 61.010563 2.833 63.997688 3.556 69.069695 26.673 75.935326 0.841 77.038475 1.181 78.03376 1.414 79.021095 22.745001 79.041565 6.12 80.049355 1.182 84.080566 14.451 86.096191 100.0 89.038567 0.845 95.049126 1.384 96.044304 2.426 103.912384 1.076 104.04937 6.684 105.057167 2.48 105.928146 2.421 117.05722 2.965 123.938728 2.505 129.044739 0.892 130.064941 1.126 131.060303 26.540001 132.068115 56.557999 132.070389 0.799 134.059982 0.792 137.954346 28.319 143.060303 2.28 144.0681 20.736 145.076004 18.0 147.055252 10.445 149.713684 1.04 149.715393 4.165 155.964798 5.29 157.075867 1.69 159.067886 6.64 160.06308 15.265 172.063141 7.523 173.071045 2.702 173.524033 2.17 173.52594 1.101 174.078888 21.120001 175.050323 8.951 175.086639 95.028999 177.066254 1.626 181.075989 1.932 181.944412 9.733 182.083878 1.765 185.071121 1.087 186.078751 2.963 187.086624 33.033001 198.115234 1.119 199.086594 2.163 199.955048 8.925 200.094574 1.494 201.102173 1.252 215.118149 1.69 215.969009 1.449 228.089462 2.823 241.133667 22.443001 243.114334 3.116 243.117233 1.771 243.149506 37.016998 243.177719 1.708 260.139984 5.901 260.176178 11.654 END IONS BEGIN IONS TITLE=CCMSLIB00010150837 PEPMASS=260.176 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=MCE-DRUG NAME=PRIMAQUINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150837 SCANS=21113 41.038506 5.304 61.010464 2.833 69.069641 26.673 79.020988 20.187 84.080566 14.451 86.096191 100.0 123.938766 2.505 132.068008 10.668 137.954376 10.137 144.067993 4.304 145.075928 2.342 147.055283 7.019 155.96463 4.53 160.063004 5.355 173.523254 2.17 174.079391 3.027 175.050369 4.745 175.086777 30.68 177.066254 1.626 181.944443 9.733 187.086823 3.432 199.955109 8.925 215.969009 1.449 241.134369 2.581 243.114761 3.116 243.117233 1.771 243.149628 37.016998 243.177719 1.708 260.139984 5.901 260.176178 11.654 END IONS BEGIN IONS TITLE=CCMSLIB00010150838 PEPMASS=260.176 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=MCE-DRUG NAME=PRIMAQUINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150838 SCANS=21114 41.038506 19.886999 61.010464 10.62 69.069618 100.0 79.020988 75.683998 84.080582 12.735 86.096146 91.349998 123.938766 9.391 132.068008 39.997002 137.954315 12.175 144.067993 16.136999 145.075928 8.78 147.055283 26.315001 155.964325 6.124 160.063004 20.079 174.079391 11.348 175.086746 67.058998 187.086823 12.869 END IONS BEGIN IONS TITLE=CCMSLIB00010150839 PEPMASS=260.176 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=MCE-DRUG NAME=PRIMAQUINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150839 SCANS=21115 69.069748 2.795 84.080574 14.86 86.096214 100.0 137.954376 6.464 155.964569 2.346 173.523254 2.747 175.050446 5.812 175.086731 32.153999 177.066254 2.06 181.944382 12.325 199.955109 11.302 215.969009 1.834 243.114761 3.946 243.149582 46.875 243.177719 2.163 260.139984 7.473 260.17627 14.758 END IONS BEGIN IONS TITLE=CCMSLIB00010150840 PEPMASS=260.176 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=MCE-DRUG NAME=PRIMAQUINE (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150840 SCANS=21116 69.069687 6.93 84.080559 14.451 86.096184 100.0 137.954407 10.137 155.964767 4.53 175.050308 4.745 175.086823 30.68 181.944519 9.501 199.955093 6.311 241.134369 2.581 243.117233 1.771 243.149673 33.457001 260.175873 3.193 END IONS BEGIN IONS TITLE=CCMSLIB00010150841 PEPMASS=307.978 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=MCE-DRUG NAME=3-Iodo-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150841 SCANS=21117 51.022968 2.33 53.038589 0.982 55.017879 0.876 65.038513 3.562 66.046333 3.324 77.038467 4.59 79.054115 7.821 80.049385 2.268 80.061966 2.576 86.096107 1.522 89.03849 4.629 90.046303 4.543 91.054138 3.141 92.049377 2.266 94.041183 45.063 95.049042 6.532 105.044579 1.015 106.065033 8.677 107.049034 36.883999 107.072838 1.388 108.056824 18.761 110.059967 2.353 116.049438 0.966 117.057236 1.419 118.041153 10.093 118.06498 9.265 119.048904 2.754 120.044273 15.813 120.056656 3.572 121.028297 5.448 122.036179 2.435 133.052063 1.44 134.059921 40.074001 135.043869 6.348 135.067734 100.0 135.070297 1.591 136.051712 4.65 146.036072 4.798 147.043961 1.346 149.713791 2.458 149.71608 2.915 163.039001 4.425 164.046692 18.576 173.52417 1.406 173.526016 0.835 244.945999 4.435 248.940781 20.372999 261.972229 47.611 272.940765 3.096 290.951508 21.096001 307.978363 11.135 END IONS BEGIN IONS TITLE=CCMSLIB00010150842 PEPMASS=307.978 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=MCE-DRUG NAME=3-Iodo-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150842 SCANS=21118 79.053703 2.038 86.096107 2.719 90.046196 3.246 94.041023 64.087997 106.06498 5.264 107.04892 16.49 108.056702 23.864 118.041039 18.024 118.064865 11.126 119.048416 2.004 120.044167 10.54 120.056053 2.112 121.028191 5.187 122.036278 2.503 134.059845 41.530998 135.04361 4.022 135.067673 100.0 136.051422 2.683 146.035858 4.124 163.039154 4.35 164.04657 28.549999 244.946289 3.586 248.94075 18.811001 261.97226 75.373001 272.940918 5.341 290.951508 37.672001 307.978363 19.884001 END IONS BEGIN IONS TITLE=CCMSLIB00010150843 PEPMASS=307.978 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=MCE-DRUG NAME=3-Iodo-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150843 SCANS=21119 79.053703 2.038 90.046196 3.246 94.041023 64.087997 106.06498 5.264 107.04892 16.49 108.056702 23.864 118.041039 18.024 118.064865 11.126 119.048416 2.004 120.044167 10.54 120.056053 2.112 121.028191 5.187 122.036278 2.503 134.059845 41.530998 135.04361 4.022 135.067703 100.0 136.051422 2.683 146.035858 4.124 163.039154 4.35 164.046249 2.884 244.946411 3.244 248.94133 5.349 261.972198 3.593 END IONS BEGIN IONS TITLE=CCMSLIB00010150844 PEPMASS=307.978 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=MCE-DRUG NAME=3-Iodo-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150844 SCANS=21120 86.09623 3.859 135.06723 3.727 164.046646 23.778999 244.946625 4.1 248.940491 14.16 261.972168 100.0 272.941071 4.801 290.951385 53.474998 307.978241 28.224001 END IONS BEGIN IONS TITLE=CCMSLIB00010150845 PEPMASS=307.978 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=MCE-DRUG NAME=3-Iodo-L-tyrosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150845 SCANS=21121 86.095955 3.059 135.067581 15.189 164.04657 37.877998 244.945892 4.757 248.94072 24.957001 261.972321 100.0 272.940826 7.086 290.951691 33.306 307.978699 10.28 END IONS BEGIN IONS TITLE=CCMSLIB00010150846 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150846 SCANS=21122 41.03862 0.109 50.015179 0.069 51.022964 0.665 53.038628 0.055 54.009995 0.052 54.046371 0.043 55.01786 0.042 61.007271 0.071 61.01059 0.086 62.015079 1.062 63.022896 9.092 64.018158 0.202 64.030708 0.101 65.038551 5.62 65.040581 0.055 67.041611 0.195 74.015053 0.505 75.022888 0.722 76.030731 0.116 77.038544 0.042 78.033798 1.322 78.046371 0.216 79.041626 0.298 79.054207 0.065 80.049477 0.062 85.007187 0.036 86.01503 0.312 87.022873 0.964 88.018112 0.211 88.030693 1.875 89.038528 13.675 89.041115 0.197 90.033775 0.267 90.046356 0.546 91.041611 0.176 91.054214 0.352 92.049461 0.528 95.049095 0.108 96.04435 1.789 102.033798 0.054 102.046379 0.39 104.049438 0.162 106.064926 0.03 107.048988 0.059 110.060043 0.591 113.038513 2.862 113.040779 0.042 114.033775 0.49 114.046379 3.156 114.048729 0.035 115.041672 0.373 115.046028 0.049 115.049133 0.207 115.054184 35.589001 115.056572 0.429 115.059006 0.31 115.06218 0.071 116.047066 0.045 116.049431 4.436 116.051506 0.052 116.061974 0.154 117.057251 0.664 118.0411 0.126 127.041687 0.071 128.049454 0.074 130.064957 0.201 132.056931 2.092 133.052185 0.148 133.064743 0.137 134.060013 6.097 134.063034 0.045 140.049454 4.233 140.052261 0.051 141.050507 0.166 141.057281 27.877001 141.059845 0.332 141.063278 0.198 141.067444 0.054 142.038727 0.428 142.044022 0.248 142.047119 0.042 142.050308 0.233 142.053757 0.083 142.058502 0.637 142.061798 0.049 142.065033 100.0 142.068176 0.1 142.071503 0.759 142.075241 1.533 142.078979 0.054 142.0811 0.05 142.084869 1.081 142.090744 0.73 142.098373 0.284 142.10582 0.161 143.066223 0.089 143.069519 0.043 143.07283 22.504999 143.079437 0.109 143.083725 0.36 143.092789 0.153 143.099014 0.167 144.055618 0.206 145.050766 0.154 149.712021 0.113 149.714874 0.233 149.717667 0.179 149.719559 0.103 155.060303 0.217 160.075745 0.735 172.062363 0.076 173.521622 0.05 173.524292 0.12 173.525909 0.103 173.528061 0.106 216.089371 0.116 345.145844 3.905 373.151886 0.815 END IONS BEGIN IONS TITLE=CCMSLIB00010150847 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150847 SCANS=21123 61.01059 0.1 89.038467 0.133 115.05407 3.954 116.049332 0.161 117.057213 0.136 118.039772 0.084 130.064957 0.233 133.064438 0.076 134.05986 0.579 140.049545 0.164 141.057297 2.733 142.038727 0.497 142.044022 0.288 142.050476 0.271 142.064819 100.0 142.075241 1.78 142.084869 1.255 142.090744 0.847 142.098465 0.33 142.10582 0.187 143.072693 26.136999 143.083725 0.419 143.092789 0.178 143.099014 0.194 145.050766 0.179 149.71666 0.208 155.060303 0.252 160.075745 0.854 172.062363 0.088 173.524933 0.115 173.528671 0.124 216.089371 0.135 345.145996 4.535 373.151886 0.947 END IONS BEGIN IONS TITLE=CCMSLIB00010150848 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150848 SCANS=21124 61.01059 0.113 89.038467 0.149 115.05407 4.443 116.049332 0.181 117.057213 0.152 118.039772 0.094 130.065109 0.262 133.064438 0.085 134.05986 0.651 140.049545 0.184 141.057281 3.071 142.038879 0.548 142.044022 0.323 142.064987 100.0 142.074844 2.0 142.085205 0.724 142.091156 0.788 142.09874 0.341 142.10585 0.171 143.072815 29.371 143.083252 0.47 143.09935 0.218 145.050766 0.202 155.060303 0.283 160.075745 0.96 172.062363 0.099 173.524933 0.129 END IONS BEGIN IONS TITLE=CCMSLIB00010150849 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150849 SCANS=21125 141.057602 0.152 142.050476 0.305 142.064545 100.0 142.076797 1.1 142.08461 1.415 142.090164 0.955 142.098175 0.348 142.105652 0.211 143.072403 15.83 143.084534 0.28 143.092789 0.201 143.098862 0.135 173.528671 0.139 345.14563 5.112 373.151886 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010150850 PEPMASS=373.152 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=MCE-DRUG NAME=PF-04217903 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5c(cc4)nccc5)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150850 SCANS=21126 130.064575 0.095 141.057281 0.23 142.038589 0.497 142.064896 100.0 142.074768 1.768 142.085022 0.764 142.091003 0.798 142.09848 0.33 142.106003 0.154 143.072754 17.441999 143.098663 0.14 149.71666 0.208 216.089371 0.135 345.146729 2.15 END IONS BEGIN IONS TITLE=CCMSLIB00010150851 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150851 SCANS=21127 44.979408 10.202 54.033802 0.332 56.049511 1.742 58.995037 0.252 64.018135 5.019 66.033798 0.555 67.041611 10.621 68.013069 0.203 68.0494 1.405 69.008347 0.18 70.994919 0.279 73.010612 0.401 76.007172 0.173 77.013382 0.159 81.044678 0.311 82.028702 0.571 82.994896 0.163 85.010605 52.742001 85.012955 0.668 85.969482 0.431 92.03685 0.418 93.044708 0.231 94.052582 0.353 95.023911 0.616 98.005875 1.319 100.017632 0.153 100.021492 25.465 107.990173 1.664 108.99807 0.302 109.039619 0.72 110.005875 1.979 115.03244 5.817 124.993034 0.201 125.016754 1.532 126.000793 3.166 127.010086 0.642 127.032417 100.0 127.034813 0.266 127.037865 0.406 128.016418 0.724 135.001129 5.144 136.008987 32.41 136.014999 0.25 137.0168 2.616 138.024689 0.227 141.011795 0.684 149.698547 0.152 149.704514 0.262 149.707809 0.149 149.710724 0.16 149.712234 0.499 149.716522 0.941 149.718613 0.561 149.723297 0.396 149.729721 0.312 151.032364 0.188 152.012665 0.42 152.027725 71.950996 152.031265 0.15 152.034805 0.25 153.002151 0.3 153.004318 0.611 153.011673 97.955002 153.018219 0.561 153.023239 0.158 164.027771 27.323 165.02739 0.149 165.035614 26.236 167.998871 3.363 173.516922 0.317 173.521271 0.524 173.523849 0.58 173.526779 0.235 173.530792 0.467 178.007126 0.413 178.043427 0.943 202.043579 1.271 203.051727 0.454 219.070435 0.345 236.031631 0.935 278.028198 1.224 278.034882 0.303 278.039154 0.188 278.053345 66.462997 278.070709 0.261 278.125336 0.383 303.95108 0.542 303.970276 0.665 304.000214 1.097 304.005371 0.147 304.032562 83.158997 304.052673 0.42 431.052765 3.725 END IONS BEGIN IONS TITLE=CCMSLIB00010150852 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150852 SCANS=21128 44.979431 1.234 56.04953 0.625 67.041557 3.396 68.049393 1.405 85.010574 14.538 98.005859 0.354 100.021507 22.302999 110.006004 0.587 115.032455 5.817 125.016876 0.537 126.000999 0.732 127.010086 0.642 127.032463 100.0 135.001343 1.159 136.009109 3.193 137.016876 0.401 141.011948 0.535 149.717041 0.45 152.012665 0.42 152.027786 71.950996 153.011841 41.388 164.027863 25.559 165.035767 11.003 167.998917 0.795 173.516922 0.317 173.521042 0.524 173.530792 0.467 178.043442 0.943 202.043625 1.271 203.051926 0.454 219.070435 0.345 236.031693 0.935 278.028198 1.224 278.053589 66.462997 278.125336 0.383 303.95108 0.542 303.970276 0.665 304.000214 1.097 304.032959 83.158997 431.052765 3.725 END IONS BEGIN IONS TITLE=CCMSLIB00010150853 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150853 SCANS=21129 115.032402 0.331 127.032242 3.81 149.717041 0.542 152.027695 3.209 153.011826 1.156 164.028107 0.598 173.516922 0.381 173.520798 0.514 278.028473 1.471 278.053467 79.922997 278.125336 0.461 303.951324 0.652 303.970276 0.799 304.000122 1.319 304.032806 100.0 431.052765 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010150854 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150854 SCANS=21130 44.979431 1.234 56.04953 0.625 67.041557 3.396 68.049393 1.405 85.010574 14.538 98.005859 0.354 100.021507 22.302999 110.006004 0.587 115.032455 5.817 125.016876 0.537 126.000999 0.732 127.010086 0.642 127.032471 100.0 135.001343 1.159 136.009109 3.193 137.016876 0.401 141.011948 0.535 152.012665 0.42 152.027786 71.950996 153.011856 41.388 164.027863 25.559 165.035767 11.003 167.998917 0.795 173.52124 0.524 173.530106 0.467 178.043442 0.943 202.043625 1.271 203.051926 0.454 219.070435 0.345 236.031693 0.935 278.053772 1.622 304.033325 1.985 END IONS BEGIN IONS TITLE=CCMSLIB00010150855 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150855 SCANS=21131 127.032272 0.87 152.028 0.618 173.531586 0.606 278.027588 0.889 278.053772 50.231998 303.950806 0.744 303.970276 0.757 304.000305 1.223 304.033081 100.0 431.052765 5.608 END IONS BEGIN IONS TITLE=CCMSLIB00010150856 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150856 SCANS=21132 115.032402 0.331 127.032272 3.81 149.717041 0.542 152.027679 3.209 153.011826 1.156 164.028107 0.598 173.520798 0.514 278.028473 1.471 278.053589 79.922997 278.125336 0.461 303.951324 0.652 303.970276 0.799 304.000122 1.319 304.032928 100.0 431.052765 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010150857 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150857 SCANS=21133 44.979458 1.234 56.04953 0.625 67.041595 3.396 68.049393 1.405 85.010605 14.538 98.005859 0.354 100.021538 22.302999 110.006004 0.587 115.032494 5.817 125.016876 0.537 126.000999 0.732 127.010086 0.642 127.032486 100.0 135.001266 1.159 136.009109 3.193 137.016876 0.401 141.011948 0.535 152.012665 0.42 152.027802 71.950996 153.011856 41.388 164.027863 25.559 165.035767 11.003 167.998917 0.795 173.530106 0.467 178.043442 0.943 202.043625 1.271 203.051926 0.454 219.070435 0.345 236.031693 0.935 278.053772 1.622 304.033325 1.985 END IONS BEGIN IONS TITLE=CCMSLIB00010150858 PEPMASS=431.051 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=MCE-DRUG NAME=SNS-314 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2ncnc3c2scc3)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150858 SCANS=21134 127.032272 0.87 152.028 0.618 278.027588 0.889 278.053802 50.231998 303.950806 0.744 303.970276 0.757 304.000305 1.223 304.033112 100.0 431.052704 5.608 END IONS BEGIN IONS TITLE=CCMSLIB00010150859 PEPMASS=444.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2874455 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 INCHIAUX=GKJCVYLDJWTWQU-CXLRFSCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150859 SCANS=21135 45.033546 3.254 49.342827 1.01 49.34549 0.786 51.022915 1.607 52.0182 0.518 53.038601 0.835 54.033882 0.425 63.022881 2.168 65.038528 1.7 66.033775 0.811 68.049446 0.591 69.04464 0.937 75.022835 4.397 76.018074 2.503 77.03849 0.689 78.033768 1.034 78.046341 1.596 79.04158 0.978 80.049339 2.113 81.044571 1.972 82.052505 0.972 84.983856 3.401 87.022873 0.395 89.03849 2.542 90.033783 0.946 90.046265 0.803 91.054123 0.692 92.049377 0.714 93.04464 4.001 94.052299 0.902 95.049057 1.82 95.060326 2.191 96.044304 2.705 99.022812 0.639 100.018112 0.606 101.038483 0.382 102.033691 3.45 102.046326 4.173 103.041557 1.514 103.054146 0.471 104.04937 3.011 105.03344 0.755 105.044617 1.433 105.057281 0.713 106.052536 0.933 107.036507 1.41 107.06015 2.466 108.044365 0.844 110.999489 0.474 111.994751 13.611 113.002594 1.154 113.038605 0.395 114.033752 0.534 115.054146 12.666 115.056526 0.453 116.049385 2.699 117.057243 1.963 119.036469 0.474 119.048958 0.961 119.060364 2.085 120.044312 3.147 121.039642 0.408 125.038437 0.601 126.033783 0.837 127.041534 1.232 128.049377 3.731 128.062012 1.52 129.010056 0.562 129.044647 1.488 129.057236 5.249 129.069885 0.918 130.005325 5.634 130.039856 2.363 130.052521 1.081 130.065063 2.557 131.049072 2.815 131.060059 0.851 132.04422 1.725 133.039337 0.439 133.052185 1.696 134.047379 1.541 134.059967 0.642 137.070969 1.625 138.010422 4.988 139.0056 0.419 139.01825 0.557 139.054153 1.541 140.026062 8.876 140.049393 2.306 141.05719 2.255 141.069763 0.711 142.052475 1.213 142.065079 2.556 143.049103 0.543 143.060303 1.183 143.072906 0.422 144.044327 1.283 145.039581 6.586 145.05217 0.947 145.064453 0.888 146.034698 0.595 146.047394 0.945 146.059967 1.175 146.963577 14.813 147.055191 6.773 147.971405 10.909 149.708084 0.78 149.710114 0.685 149.712494 1.046 149.714615 1.493 149.717255 1.64 149.720551 0.733 150.046509 0.387 152.049408 0.816 153.044617 2.874 154.039841 1.633 154.052399 0.939 154.065125 1.417 155.048981 0.576 155.060257 17.447001 155.072754 0.395 156.020905 1.464 156.04425 1.362 156.0681 14.169 156.080856 0.693 157.052155 2.457 157.064346 0.981 157.075974 4.627 158.047424 1.267 159.055298 1.781 160.062958 0.837 162.054886 0.383 164.049393 0.775 165.044678 0.397 166.052521 0.682 166.06514 0.891 167.060455 2.055 167.073013 1.215 168.056213 0.593 168.068222 3.177 169.063873 0.581 169.076035 6.029 170.047409 0.458 170.060043 12.004 170.071274 4.109 171.055298 18.332001 171.079376 1.989 172.063171 1.772 173.071075 1.493 173.522247 1.127 173.524765 1.585 173.527557 1.294 173.987213 31.903999 174.995041 53.592999 177.06601 1.94 178.953583 1.737 179.047974 0.511 179.060394 4.032 180.055634 11.51 180.068146 0.49 181.039795 0.838 181.063385 3.655 181.076035 1.102 182.047531 0.504 182.059479 0.392 182.07132 3.343 183.055344 9.468 183.067932 2.067 183.079178 0.508 183.091751 0.608 184.058212 0.418 184.063156 58.344002 184.075531 0.521 184.086899 0.954 185.070984 9.774 187.050064 0.84 189.06572 0.711 192.055588 0.568 193.07605 0.593 194.07132 1.781 195.055328 2.152 195.066513 1.04 195.079178 0.678 195.091629 0.536 196.050522 0.388 196.063126 1.106 196.074432 1.377 196.087021 2.457 197.058517 1.151 197.070938 52.887001 197.082123 4.6 197.095001 0.461 198.066177 5.346 198.078751 1.537 198.089722 1.549 199.074036 8.276 200.081924 4.172 201.065842 2.91 205.076218 0.505 206.071487 1.095 207.06665 1.168 207.079315 0.972 208.050598 3.075 208.074448 1.385 209.058502 15.24 209.071014 0.587 209.081039 1.08 210.066284 11.123 211.074112 18.361 211.08667 1.234 211.097977 0.56 212.08194 24.802 213.089737 1.578 216.052963 7.03 221.071503 0.389 221.082336 1.257 222.066376 3.398 222.078949 1.354 222.090118 0.777 223.061646 0.961 223.074066 1.613 223.086746 0.799 223.097961 0.976 224.069458 7.763 224.08197 4.847 225.077225 36.082001 226.061172 0.627 226.085175 19.377001 226.097443 0.431 227.092987 10.153 236.081909 1.61 237.07724 6.132 238.085205 2.403 239.092834 65.694 240.100723 9.753 241.10849 0.921 242.116211 4.913 250.085007 0.403 251.092804 9.006 252.076904 0.524 252.101044 1.297 253.108658 3.324 269.086212 0.728 269.103455 100.0 269.120239 0.683 270.09436 0.471 270.111267 92.489998 271.11911 12.408 444.098663 52.099998 END IONS BEGIN IONS TITLE=CCMSLIB00010150860 PEPMASS=444.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2874455 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 INCHIAUX=GKJCVYLDJWTWQU-CXLRFSCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150860 SCANS=21136 45.033501 2.22 49.342827 1.092 49.34549 0.85 69.04464 1.013 80.049194 2.284 81.044479 2.132 82.052505 1.051 93.044586 4.326 94.052299 0.975 95.060318 2.369 105.044426 1.459 106.052574 1.009 107.036507 1.524 107.06015 2.666 115.054222 0.902 119.060349 2.254 131.049057 3.043 131.059891 0.92 132.044159 1.865 134.047379 1.666 137.070969 1.757 138.010452 5.393 140.026001 6.871 145.039673 1.591 145.064056 0.96 146.963593 3.123 147.05513 7.323 147.971405 6.029 149.708084 0.844 154.065262 1.103 155.060349 1.606 156.067963 0.9 159.055283 1.925 168.068329 0.978 169.075928 4.906 170.059647 1.724 171.055023 1.828 171.079453 2.151 172.063004 1.558 173.071121 1.614 173.527557 1.399 173.987259 16.299999 174.995148 47.181999 177.065994 2.098 181.062943 2.377 182.071259 3.614 183.055237 4.18 184.063217 17.412001 185.070953 10.424 194.071365 1.441 196.08757 1.21 197.070938 37.23 198.065948 2.582 198.089294 1.675 199.07402 8.948 200.081924 4.511 201.06572 2.715 209.058502 16.478001 209.080444 1.168 210.066284 12.026 211.074158 19.09 212.081894 26.816 213.089737 1.706 216.05278 4.421 221.082001 1.018 222.066437 3.673 223.073959 1.744 224.070068 5.452 225.077286 30.983 226.085281 20.951 227.093002 10.978 236.081787 1.741 237.077362 1.612 238.085938 0.917 239.092865 56.258999 240.100876 10.545 241.108475 0.996 242.116226 5.312 251.092728 4.085 252.101166 1.403 253.108719 3.594 269.103607 58.375999 270.111359 100.0 271.119049 13.416 444.098663 56.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010150861 PEPMASS=444.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2874455 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 INCHIAUX=GKJCVYLDJWTWQU-CXLRFSCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150861 SCANS=21137 49.342827 1.367 49.34549 1.064 149.708084 1.056 173.527557 1.751 174.994919 6.253 269.103851 5.015 270.111237 100.0 271.118988 12.551 444.098663 70.505997 END IONS BEGIN IONS TITLE=CCMSLIB00010150862 PEPMASS=444.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2874455 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 INCHIAUX=GKJCVYLDJWTWQU-CXLRFSCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150862 SCANS=21138 45.033501 5.716 69.04464 2.609 80.049194 5.882 81.044479 5.491 82.052505 2.705 93.044556 11.141 94.052299 2.511 95.060265 6.1 105.044426 3.756 106.052574 2.598 107.036507 3.925 107.060074 6.865 115.054222 2.322 119.060181 5.805 131.048981 7.837 131.059891 2.37 132.044159 4.804 134.047379 4.29 137.070816 4.524 138.010391 13.889 140.02597 17.695 145.039673 4.097 145.064056 2.473 146.963593 8.041 147.055054 18.858999 147.971313 15.527 154.065262 2.841 155.060349 4.135 156.067963 2.317 159.055191 4.958 168.068329 2.518 169.075943 12.635 170.059647 4.439 171.055023 4.706 171.079453 5.539 172.063004 4.011 173.071121 4.157 173.987183 41.974998 174.994949 69.024002 177.06601 5.403 181.062943 6.122 182.071259 9.307 183.055298 10.765 184.06311 44.839001 185.070847 26.844 194.071365 3.712 196.08757 3.115 197.070801 95.875 198.065948 6.65 198.089294 4.313 199.073975 23.042 200.081802 11.617 201.065521 6.992 209.058319 42.433998 209.080444 3.007 210.066147 30.969 211.074066 49.160999 212.081787 69.056 213.089569 3.195 216.05278 11.386 221.082001 2.623 222.066345 9.46 223.073547 4.49 224.069733 14.041 225.077133 79.788002 226.085037 34.790001 227.092834 16.665001 236.081039 3.598 237.077423 4.152 238.085938 2.361 239.092682 100.0 240.100403 5.218 241.108612 2.565 242.116104 12.086 251.092789 10.519 253.107849 2.757 269.103394 81.362 270.111145 20.683001 271.116974 3.053 END IONS BEGIN IONS TITLE=CCMSLIB00010150863 PEPMASS=444.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LY2874455 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 INCHIAUX=GKJCVYLDJWTWQU-CXLRFSCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150863 SCANS=21139 93.044701 1.13 95.060379 2.118 107.060356 1.008 119.06057 1.673 131.049271 1.21 137.071167 1.273 138.010544 3.082 140.026108 2.414 147.055298 3.356 147.971848 1.348 159.055405 1.37 169.075867 0.879 173.987427 8.132 174.995285 47.181999 177.065964 0.889 183.054977 0.967 184.063507 6.908 185.071213 4.278 197.071106 32.395 199.074173 2.851 200.082077 4.008 201.066315 0.89 209.058746 11.825 210.066666 4.403 211.07431 12.956 212.082092 14.107 213.089859 1.706 222.06665 1.693 223.074387 1.679 224.070419 5.118 225.07756 17.686001 226.085434 20.951 227.093109 10.978 236.082382 1.741 237.077255 0.992 239.092987 56.258999 240.100967 10.545 241.108322 0.922 242.116333 5.312 251.092651 3.026 252.101166 1.403 253.108978 3.594 269.103729 58.375999 270.111481 100.0 271.119293 13.416 END IONS BEGIN IONS TITLE=CCMSLIB00010150864 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150864 SCANS=21140 43.017956 3.2 46.25209 0.219 50.015102 0.115 51.022938 0.922 52.918167 0.623 52.921467 0.563 53.038589 0.233 55.017933 0.475 55.054314 0.51 57.069973 0.469 59.049309 0.405 63.022892 0.57 64.030701 0.158 65.038536 3.618 66.046349 0.5 67.05426 0.826 69.069946 0.289 74.01506 0.205 75.022766 0.163 76.030678 0.297 77.038513 0.818 78.046341 0.551 79.054222 1.962 81.069939 2.494 83.049202 1.143 85.064827 0.77 87.022881 0.196 87.044106 0.252 89.038513 2.906 90.046341 6.025 91.054192 9.419 92.061981 1.085 93.069916 2.007 94.065117 0.185 95.049095 2.626 95.085602 1.655 97.06488 0.824 98.015007 0.285 99.022926 0.152 99.080421 4.441 102.046318 0.513 103.054199 0.755 104.049446 0.232 105.044632 0.377 105.069969 2.744 106.065056 9.301 107.049179 3.687 107.072914 9.834 107.074951 0.136 107.085625 2.18 109.064972 1.577 109.101189 0.262 111.08065 0.374 115.054214 0.651 116.049454 0.19 116.061996 0.122 117.057228 1.293 117.069962 1.926 118.065063 16.007999 118.067162 0.123 119.072929 3.345 119.085701 1.495 120.08091 4.412 121.064796 8.321 121.083977 0.148 121.088699 3.414 122.015038 0.283 122.096382 28.747999 122.105209 0.458 123.022789 0.124 123.08049 1.712 126.046333 0.359 127.054176 0.177 128.062057 1.865 129.069977 2.036 130.065048 0.173 130.077667 0.291 131.049133 0.254 131.085709 2.549 132.080902 0.789 132.093002 0.215 133.064957 3.638 133.088806 2.352 133.101364 2.213 134.059097 0.308 134.064957 0.162 134.072617 0.592 134.090302 0.328 134.096451 100.0 134.098862 0.261 134.102356 0.421 134.106171 0.764 134.120361 0.668 134.126846 0.229 135.080612 3.474 135.104385 0.299 136.112122 0.267 137.038544 0.119 137.095932 0.221 139.054169 0.256 139.075638 0.274 141.070068 1.266 142.077774 0.541 143.085724 3.464 144.057266 0.295 144.081039 0.372 145.065048 1.292 145.088989 0.356 145.101364 2.381 146.072815 0.299 146.09671 1.438 146.109146 0.313 147.080688 2.392 147.104401 1.541 147.117188 0.343 148.075897 1.029 148.089249 0.441 148.097885 0.179 148.112259 11.494 149.060059 0.337 149.096191 1.351 149.121048 0.189 149.703278 0.154 149.713669 0.528 149.71701 0.601 149.719986 0.278 149.727921 0.11 150.04628 0.185 150.091385 0.587 152.061996 0.254 153.070038 0.394 154.077393 0.218 155.085663 1.967 157.064941 8.109 157.088989 0.31 157.101257 1.439 158.096512 0.783 159.080704 5.898 159.104401 0.536 159.116974 3.541 160.088394 0.377 160.112335 1.733 161.096481 0.797 162.046326 0.11 162.128174 0.374 163.054184 0.585 164.061996 0.42 164.107346 0.997 165.069992 1.862 166.077988 0.495 167.085876 2.155 168.093765 0.333 169.101532 2.197 170.095917 0.209 171.080872 1.054 171.104355 0.91 171.117599 0.554 172.11264 1.607 173.060562 0.194 173.096359 1.589 173.120529 0.618 173.51564 0.287 173.522232 0.455 173.524323 0.467 173.52887 0.375 173.533401 0.263 174.128189 0.913 175.1129 0.221 176.107697 0.332 176.144073 0.196 178.078018 1.374 179.085846 2.022 180.093842 0.577 181.064911 0.291 181.101517 2.617 182.072754 0.158 182.109619 0.352 183.080765 1.111 183.117172 1.661 184.112625 1.525 184.128159 0.161 185.096497 0.914 185.119843 0.745 186.128189 1.129 187.112732 0.326 189.090378 0.211 190.122864 0.246 191.0858 0.662 192.093781 0.607 193.101501 2.749 194.109238 0.527 195.081024 0.596 195.11731 2.221 196.088562 0.599 196.109756 0.171 197.096375 2.243 197.119431 0.443 197.136505 0.245 198.104553 0.693 198.128357 1.318 199.075302 0.356 199.11235 0.506 199.135925 0.709 200.143921 0.73 201.091293 0.222 202.077576 0.179 202.122437 0.232 203.085785 0.339 204.09375 0.346 205.101562 0.914 206.109131 0.486 207.08075 1.497 207.117371 1.366 208.112457 0.972 209.096436 1.853 209.132843 1.581 210.10463 0.453 210.128571 1.345 211.112122 3.078 211.135437 1.019 211.147919 0.346 211.150986 0.509 212.12001 0.342 212.144302 1.24 213.127884 0.505 213.151428 0.413 214.158844 0.266 215.086273 0.257 215.107925 0.21 217.102142 0.357 218.109818 0.664 219.117294 1.243 220.124908 0.704 221.096619 0.358 221.120605 0.587 222.105362 0.251 222.128433 3.289 223.112137 1.019 223.136536 0.787 223.150131 0.42 223.171753 0.185 224.119568 0.57 224.144287 2.08 225.127594 1.17 225.152573 0.963 226.077911 0.333 226.135391 0.597 226.159698 2.24 227.143524 0.99 227.168182 0.363 228.139679 0.242 228.175034 1.404 229.101166 0.459 229.124283 0.247 230.109589 0.174 230.130981 3.168 231.116364 0.224 233.095871 0.467 233.132767 0.533 234.103424 0.273 234.129227 0.928 235.111786 0.518 235.148315 1.737 236.120041 0.297 236.144089 4.654 237.127808 3.071 237.152145 0.658 238.135773 0.184 238.159836 1.269 239.085648 0.29 239.141693 0.333 239.144211 0.246 239.167648 0.227 240.173309 0.199 242.096466 0.114 244.125122 0.514 245.154724 0.191 247.111786 0.238 247.136612 0.717 248.119064 0.327 248.144119 2.888 249.128036 0.239 249.153015 3.009 249.1633 0.631 250.077896 0.16 250.129608 0.178 250.159805 1.538 251.143402 4.697 251.168106 0.741 251.172516 0.257 252.093414 0.462 252.138672 0.126 252.151047 6.797 252.17511 0.353 253.101242 0.193 253.126617 0.188 253.159027 41.689999 253.17424 0.137 253.220978 0.266 254.096619 0.386 254.157608 0.2 255.138062 0.285 257.131622 0.161 258.128235 0.719 259.139221 0.559 259.147064 0.258 260.144379 1.115 261.152374 0.898 262.134399 0.21 262.159943 2.169 263.085327 0.185 263.13205 0.401 263.167511 3.207 264.139404 0.451 264.175201 3.63 265.147156 0.332 265.181091 0.171 266.154846 0.29 267.141846 0.199 267.164673 0.168 267.174622 0.871 268.170227 1.34 269.153992 2.201 270.185638 0.723 271.146454 0.301 271.170593 0.192 272.145111 0.46 273.121948 0.196 273.152069 2.528 274.159851 2.195 275.167786 0.585 276.139984 0.259 276.175415 0.693 277.154175 0.585 277.159241 5.574 277.186188 0.204 278.154877 1.595 278.189087 0.214 279.162659 1.61 280.145172 0.493 280.170685 1.714 281.178253 0.336 282.18573 1.134 284.201691 0.275 285.152466 0.324 286.160309 0.507 287.165222 1.744 288.142609 0.178 288.175385 3.716 289.183289 0.28 290.154999 0.234 290.189636 0.171 291.16275 1.112 292.170624 1.206 293.177948 0.96 294.186035 1.447 295.169739 16.492001 298.160309 0.194 299.167419 0.284 300.175446 2.06 301.183868 0.696 302.154724 0.26 302.191742 0.559 303.162079 0.347 303.200012 0.605 304.169037 0.191 304.204865 0.189 305.178558 0.355 306.185974 7.281 313.181702 0.208 314.190765 1.542 315.158173 0.353 315.199066 5.406 316.169464 0.202 316.206635 1.043 317.17807 0.541 317.215179 0.231 318.186279 0.327 324.195648 0.309 328.170074 0.508 332.201324 0.513 340.206696 0.229 343.195862 0.205 344.201477 0.577 345.208313 0.201 346.217499 0.442 358.21698 4.759 359.225098 0.247 372.232697 0.393 373.24057 2.934 373.294312 0.182 374.248505 3.997 383.225189 0.738 398.248627 1.55 401.236267 0.706 416.258789 15.432 418.238464 1.066 434.269379 0.461 476.279602 29.361 END IONS BEGIN IONS TITLE=CCMSLIB00010150865 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150865 SCANS=21141 43.017967 3.2 46.25209 0.219 52.918167 0.623 52.921467 0.563 55.017975 0.475 55.054363 0.51 57.069973 0.469 59.049309 0.405 67.054291 0.826 69.069946 0.289 79.054298 1.962 81.069962 2.494 83.049255 1.143 85.064827 0.77 87.044106 0.252 91.054375 3.466 93.070015 2.007 95.049271 0.838 95.085625 1.655 97.06488 0.824 99.080421 4.441 103.054329 0.488 105.070061 2.744 106.065254 0.64 107.049278 3.687 107.073097 2.932 107.085686 2.18 109.064995 1.577 109.101189 0.262 111.08065 0.374 115.054581 0.315 117.070038 1.926 118.065262 1.2 119.073135 0.408 119.085724 1.495 120.08094 4.412 121.06485 8.321 121.088707 3.414 122.096397 28.747999 122.105209 0.458 123.08049 1.712 128.062531 0.554 129.070129 2.036 131.049118 0.254 131.08577 2.549 132.081116 0.662 132.093002 0.215 133.065002 3.638 133.08905 2.271 133.101471 2.213 134.059097 0.308 134.064957 0.162 134.072617 0.592 134.096497 100.0 134.106216 0.764 134.120361 0.668 134.126846 0.229 135.080643 3.474 135.104385 0.299 136.112122 0.267 137.095932 0.221 139.075638 0.274 141.070389 1.266 142.077911 0.541 143.0858 3.464 144.057724 0.229 144.081039 0.372 145.065155 1.292 145.088989 0.356 145.10144 2.381 146.072815 0.299 146.09671 1.438 146.109146 0.313 147.080719 2.392 147.104401 1.541 147.117188 0.343 148.075897 1.029 148.089249 0.441 148.097885 0.179 148.112259 11.494 149.060059 0.337 149.096191 1.351 149.121048 0.189 150.091385 0.587 153.070267 0.33 154.077179 0.17 155.085785 1.967 157.065048 8.109 157.088989 0.31 157.101318 1.439 158.096512 0.783 159.080795 5.898 159.104401 0.536 159.11702 3.541 160.088394 0.377 160.112335 1.733 161.096481 0.797 162.128174 0.374 164.107346 0.997 165.070435 0.746 166.078293 0.495 167.086075 2.155 168.093933 0.333 169.101608 2.197 170.095917 0.209 171.080917 1.054 171.104355 0.91 171.117798 0.554 172.11264 1.607 173.060562 0.194 173.096405 1.589 173.120529 0.618 173.51564 0.287 173.52153 0.414 173.524368 0.406 173.52887 0.375 173.533401 0.263 174.128189 0.913 175.1129 0.221 176.107697 0.332 176.144073 0.196 178.078247 1.374 179.085968 2.022 180.094055 0.577 181.064987 0.291 181.101654 2.617 182.109726 0.352 183.080811 1.111 183.117249 1.661 184.112625 1.525 184.128159 0.161 185.096497 0.914 185.119843 0.745 186.128189 1.129 187.112732 0.326 189.090378 0.211 190.122864 0.246 191.085953 0.662 192.093872 0.607 193.101593 2.749 194.109283 0.527 195.081207 0.596 195.117386 2.221 196.088593 0.599 196.109756 0.171 197.096436 2.243 197.119431 0.443 197.136505 0.245 198.104782 0.693 198.128357 1.318 199.075302 0.356 199.11235 0.506 199.135925 0.709 200.143921 0.73 201.091293 0.222 202.122437 0.232 203.085815 0.339 204.094101 0.346 205.101639 0.914 206.109131 0.486 207.08075 1.497 207.117401 1.366 208.112457 0.972 209.096451 1.853 209.132965 1.581 210.104797 0.453 210.128571 1.345 211.112244 3.078 211.135437 1.019 211.147263 0.19 211.150986 0.509 212.120178 0.342 212.144302 1.24 213.127884 0.505 213.151428 0.413 214.158844 0.266 215.086761 0.257 215.107925 0.21 217.102142 0.357 218.109818 0.664 219.117355 1.243 220.124908 0.704 221.096619 0.358 221.120605 0.587 222.105362 0.251 222.128433 3.289 223.112183 1.019 223.136536 0.787 223.150131 0.42 223.171753 0.185 224.119446 0.57 224.144287 2.08 225.127609 1.17 225.152573 0.963 226.135391 0.597 226.159698 2.24 227.143524 0.99 227.168182 0.363 228.139679 0.242 228.175034 1.404 229.101166 0.459 229.124283 0.247 230.109589 0.174 230.130981 3.168 231.116364 0.224 233.095871 0.467 233.132767 0.533 234.103424 0.273 234.129227 0.928 235.111786 0.518 235.148285 1.737 236.120041 0.297 236.144119 4.654 237.127991 3.071 237.152145 0.658 238.135773 0.184 238.159836 1.269 239.141693 0.333 239.144211 0.246 239.167648 0.227 240.173309 0.199 244.125122 0.514 245.154724 0.191 247.111786 0.238 247.136612 0.717 248.119064 0.327 248.144119 2.888 249.128036 0.239 249.153015 3.009 249.1633 0.631 250.129608 0.178 250.159805 1.538 251.143463 4.697 251.168106 0.741 251.172516 0.257 252.151199 6.797 252.175385 0.353 253.126617 0.188 253.15918 41.689999 253.220978 0.266 254.157608 0.2 255.138062 0.285 257.131622 0.161 258.128448 0.719 259.139221 0.559 259.147064 0.258 260.144379 1.115 261.152374 0.898 262.134399 0.21 262.159943 2.169 263.13205 0.401 263.167511 3.207 264.139404 0.451 264.175201 3.63 265.147156 0.332 265.181091 0.171 266.154846 0.29 267.141846 0.199 267.164673 0.168 267.174622 0.871 268.170227 1.34 269.153992 2.201 270.185638 0.723 271.146454 0.301 271.170593 0.192 272.145111 0.46 273.121948 0.196 273.152069 2.528 274.159851 2.195 275.167786 0.585 276.139984 0.259 276.175415 0.693 277.154175 0.585 277.159271 5.574 277.186188 0.204 278.154907 1.595 278.189087 0.214 279.162659 1.61 280.144775 0.493 280.170685 1.714 281.178253 0.336 282.18573 1.134 284.201691 0.275 285.152466 0.324 286.160309 0.507 287.165222 1.744 288.142609 0.178 288.175385 3.716 289.183289 0.28 290.154999 0.234 290.189636 0.171 291.16275 1.112 292.170624 1.206 293.177948 0.96 294.186279 1.447 295.16983 16.492001 298.160309 0.194 299.167419 0.284 300.175446 2.06 301.183868 0.696 302.154724 0.26 302.191742 0.559 303.162079 0.347 303.200012 0.605 304.169037 0.191 304.204865 0.189 305.178558 0.355 306.185974 7.281 313.181702 0.208 314.190765 1.542 315.158173 0.353 315.199066 5.406 316.169464 0.202 316.206635 1.043 317.17807 0.541 317.215179 0.231 318.186279 0.327 324.195648 0.309 328.170074 0.508 332.201324 0.513 340.206696 0.229 343.195862 0.205 344.201477 0.577 345.208313 0.201 346.217499 0.442 358.21698 4.759 359.225098 0.247 372.232697 0.393 373.24057 2.934 373.294312 0.182 374.248505 3.997 383.225189 0.738 398.248627 1.55 401.236267 0.706 416.258911 15.432 418.238464 1.066 434.269379 0.461 476.279602 29.361 END IONS BEGIN IONS TITLE=CCMSLIB00010150866 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150866 SCANS=21142 43.017998 3.222 55.017975 0.478 55.054363 0.514 57.069973 0.472 59.049309 0.408 67.054291 0.831 69.069946 0.291 79.054298 1.975 81.069992 2.511 83.049255 1.15 85.064873 0.775 87.044106 0.254 91.054367 3.49 93.070023 2.021 95.049271 0.843 95.085663 1.666 97.064888 0.829 99.080627 1.072 103.054329 0.491 105.070061 2.763 106.065254 0.644 107.049294 3.713 107.07309 2.952 107.085754 2.195 109.06501 1.588 109.101189 0.264 111.080795 0.376 115.054581 0.317 117.070038 1.939 118.065292 1.208 119.073135 0.411 119.085793 1.506 120.081032 4.443 121.064964 3.959 121.088791 3.437 122.096611 7.513 123.080551 1.514 128.062531 0.558 129.070129 2.05 131.049118 0.255 131.0858 2.566 132.081116 0.667 132.093002 0.216 133.065048 3.663 133.088943 2.287 133.101456 2.229 134.058914 0.31 134.064957 0.163 134.072617 0.596 134.096649 100.0 135.080704 3.498 135.104385 0.301 136.112122 0.268 139.075638 0.276 141.070389 1.275 142.077911 0.545 143.0858 3.488 144.057724 0.231 144.081039 0.375 145.06517 1.301 145.088989 0.359 145.101501 2.398 146.072815 0.301 146.096695 1.448 146.109146 0.315 147.080734 2.408 147.104401 1.551 147.117294 0.289 148.075943 1.036 148.089249 0.444 148.112381 11.573 149.059921 0.339 149.096237 0.505 149.121048 0.19 150.091476 0.591 153.070267 0.332 154.077179 0.171 155.085785 1.981 157.06514 8.165 157.088989 0.312 157.101562 1.449 158.096512 0.789 159.080841 5.938 159.104401 0.54 159.117432 1.079 160.088394 0.38 160.112366 1.745 161.096558 0.802 162.128113 0.349 164.107864 0.497 165.070435 0.751 166.078293 0.498 167.086075 2.17 168.093933 0.335 169.101562 2.212 170.095917 0.211 171.080994 1.062 171.104355 0.916 171.117798 0.557 172.11264 1.618 173.060562 0.195 173.096451 1.6 173.120529 0.622 173.52153 0.417 173.528366 0.339 174.12825 0.919 176.10762 0.299 178.078247 1.383 179.085968 2.036 180.094055 0.581 181.064987 0.293 181.101654 2.635 182.109726 0.354 183.080872 1.119 183.11734 1.672 184.112625 1.536 184.128159 0.162 185.096542 0.92 185.119843 0.75 186.128204 1.137 187.112625 0.328 191.085953 0.667 192.093872 0.612 193.101654 2.768 194.109283 0.531 195.080948 0.6 195.117386 2.236 196.088593 0.603 196.109756 0.172 197.096588 2.258 197.119431 0.446 197.136505 0.247 198.104782 0.698 198.128357 1.327 199.112259 0.51 199.135925 0.714 200.143936 0.735 203.085815 0.341 204.094101 0.348 205.101639 0.92 206.109131 0.489 207.080658 0.592 207.117325 1.375 208.112457 0.978 209.096451 1.639 209.132965 1.591 210.104797 0.456 210.128571 1.354 211.11232 3.099 211.135437 1.026 211.150986 0.513 212.120178 0.345 212.144211 1.248 213.12764 0.508 213.151428 0.416 214.159302 0.177 215.086761 0.259 215.107925 0.211 217.102142 0.36 218.109818 0.668 219.117355 1.251 220.124908 0.709 221.09613 0.249 221.120605 0.591 222.105362 0.253 222.128403 3.311 223.112137 1.026 223.136536 0.792 223.151001 0.423 223.171753 0.187 224.119446 0.574 224.144287 2.094 225.127686 1.178 225.152573 0.97 226.135391 0.601 226.159882 1.998 227.143631 0.968 227.167999 0.336 228.139679 0.244 228.174637 0.342 229.101166 0.462 229.124283 0.248 230.109589 0.175 230.130981 3.19 231.116364 0.225 233.095871 0.47 233.132233 0.537 234.103424 0.275 234.129227 0.934 235.111313 0.521 235.147675 1.067 236.120041 0.299 236.144089 4.686 237.127991 3.093 237.152145 0.662 238.135773 0.185 238.160095 1.278 239.141693 0.336 239.167648 0.229 244.125122 0.517 247.111786 0.24 247.136612 0.722 248.119064 0.33 248.144089 2.908 249.153015 3.03 250.129608 0.179 250.159866 1.549 251.143311 1.785 251.168106 0.746 252.151276 6.135 252.175385 0.355 253.126617 0.189 253.159271 9.976 257.131622 0.163 258.128448 0.724 259.139221 0.563 260.144379 1.123 261.152374 0.904 262.134399 0.212 262.159882 2.184 263.13205 0.403 263.16748 3.229 264.139404 0.455 264.175262 2.537 265.147156 0.335 265.181091 0.172 266.154846 0.292 267.164673 0.169 268.170715 0.243 269.154083 0.302 271.146454 0.303 272.145111 0.464 273.121948 0.197 273.15213 2.546 274.159882 2.21 275.167786 0.589 276.139984 0.261 276.175568 0.698 277.154175 0.589 277.186188 0.206 278.154755 1.606 278.188477 0.177 279.162781 1.621 280.144775 0.496 280.171356 0.607 281.178314 0.236 285.152466 0.326 286.160309 0.511 287.167725 0.482 288.142609 0.179 288.17569 1.259 289.183289 0.282 290.154999 0.236 290.189636 0.172 291.16272 1.12 292.170807 1.215 293.177979 0.266 294.186737 0.175 295.168732 0.169 298.160309 0.195 299.167419 0.286 300.175385 2.074 301.183868 0.701 302.154724 0.261 302.191742 0.563 303.162079 0.349 303.200012 0.609 304.169037 0.192 304.204865 0.191 305.178558 0.357 306.185364 0.204 314.19101 1.553 315.156403 0.205 315.199066 5.443 316.169464 0.203 316.206726 1.05 317.17749 0.544 317.215179 0.232 332.201874 0.169 340.206696 0.231 343.195862 0.207 344.201477 0.581 345.208313 0.203 346.216888 0.172 358.216888 1.747 359.225098 0.249 372.232361 0.232 373.240662 0.901 383.225311 0.187 401.235931 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010150867 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150867 SCANS=21143 43.017921 0.982 46.25209 0.219 81.069824 0.527 85.064796 0.644 91.054451 0.204 93.069954 0.385 95.085503 0.495 97.064873 0.459 99.080452 4.441 107.049156 0.363 107.073166 0.364 107.085541 1.045 109.06488 0.186 111.080467 0.288 118.065086 0.18 119.085457 0.215 120.080887 1.37 121.064857 8.321 121.088684 1.53 122.096474 25.322001 123.080559 1.712 131.085541 0.328 133.064941 1.106 133.090424 0.185 133.101532 0.566 134.059418 0.173 134.096481 100.0 134.120728 0.668 134.126846 0.229 135.080643 1.464 137.095932 0.221 143.085754 0.29 145.065033 0.229 145.101181 0.601 146.096741 0.294 147.080673 1.005 147.104355 0.213 147.11731 0.343 148.075821 0.63 148.097885 0.179 148.112244 9.675 149.060226 0.298 149.096252 1.351 150.091339 0.414 157.065002 5.998 157.09967 0.216 159.080719 1.804 159.11705 3.541 160.112274 0.642 161.096344 0.391 162.12822 0.374 164.107254 0.997 169.10202 0.284 171.080734 0.474 173.096405 1.112 173.52446 0.367 173.529327 0.375 174.128082 0.432 175.1129 0.221 176.107758 0.332 176.144073 0.196 183.080521 0.215 183.116638 0.252 185.096451 0.727 186.128143 0.333 187.1129 0.191 189.090378 0.211 190.122864 0.246 193.101135 0.388 195.082031 0.194 195.11734 0.35 197.096054 0.857 199.075378 0.356 199.112442 0.506 200.14389 0.484 201.091293 0.222 202.122437 0.232 207.080948 1.497 207.117889 0.222 209.096527 1.853 209.132935 0.264 211.112183 2.965 211.147263 0.19 212.144638 0.345 213.128281 0.318 214.158554 0.266 221.09697 0.358 222.128555 0.99 223.112259 0.74 223.148788 0.272 225.127747 0.907 226.159668 2.24 227.143433 0.99 227.16835 0.363 228.175247 1.404 233.133469 0.403 235.112335 0.453 235.14859 1.737 236.144669 0.261 237.128204 1.113 238.15947 0.886 239.144211 0.246 240.173309 0.199 245.154724 0.191 248.144562 0.21 249.128036 0.239 249.1633 0.631 250.159424 0.23 251.143616 4.697 251.172516 0.257 252.151215 6.797 253.159271 41.689999 253.220978 0.266 254.157608 0.2 255.138062 0.285 259.147064 0.258 262.160522 0.18 263.167572 1.018 264.175232 3.63 267.141846 0.199 267.174622 0.871 268.170135 1.34 269.153992 2.201 270.186127 0.723 271.170593 0.192 273.151764 0.562 274.159729 0.456 276.174744 0.173 277.159454 5.574 278.154968 1.202 278.189575 0.214 279.162628 1.551 280.170654 1.714 281.178223 0.336 282.185791 1.134 284.201691 0.275 287.164856 1.744 288.175385 3.716 291.162842 0.318 292.17038 1.191 293.178314 0.96 294.186279 1.447 295.170074 14.858 300.176208 0.181 306.186066 7.281 313.181702 0.208 314.189514 0.313 315.15918 0.353 315.199005 3.452 316.206512 0.769 317.178864 0.411 318.186279 0.327 324.195648 0.309 328.170074 0.508 332.201141 0.513 346.217743 0.442 358.217041 4.759 372.23288 0.393 373.240448 2.934 373.294312 0.182 374.248535 3.997 383.225159 0.738 398.24884 1.55 401.236847 0.406 416.259094 9.753 418.238586 1.066 434.269226 0.461 476.280029 3.725 END IONS BEGIN IONS TITLE=CCMSLIB00010150868 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150868 SCANS=21144 43.017818 0.684 52.918167 1.254 52.921467 1.134 85.064781 0.547 99.080238 4.116 119.085548 0.473 120.080635 2.045 121.064667 5.93 121.088394 1.589 122.096275 57.898998 122.105209 0.923 123.080162 1.34 133.064819 0.775 134.096268 100.0 134.106216 1.538 134.119736 0.811 135.080292 1.061 147.116928 0.515 148.111954 7.583 149.096039 1.629 150.091263 0.576 157.064758 3.849 159.080521 0.952 159.116669 3.122 164.10701 1.026 173.096069 0.566 173.51564 0.578 173.524292 0.817 173.533401 0.529 199.07518 0.47 207.08046 1.589 209.096222 1.074 211.112167 1.603 225.126724 0.509 226.159195 1.139 228.174713 1.02 235.148468 1.341 237.127502 0.913 238.159775 0.751 251.143265 5.003 252.150864 3.776 253.158981 44.787998 264.174713 1.114 268.170288 1.225 269.153931 2.062 270.184906 0.929 277.158997 6.558 278.155518 0.687 279.162384 0.978 280.170227 1.55 282.185669 2.251 287.164734 2.49 288.17511 2.34 292.170685 0.972 293.176697 0.597 294.186127 1.338 295.169617 33.215 306.185791 7.296 315.199432 0.771 358.216919 3.108 373.240875 1.424 374.248474 6.004 398.248352 2.551 416.258789 31.080999 418.238312 1.866 434.269592 0.581 476.279541 59.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010150869 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150869 SCANS=21145 43.017998 3.222 55.017975 0.478 55.054363 0.514 57.069973 0.472 59.049309 0.408 67.054291 0.831 69.069946 0.291 79.054298 1.975 81.069992 2.511 83.049255 1.15 85.064873 0.775 87.044106 0.254 91.054367 3.49 93.070023 2.021 95.049271 0.843 95.085663 1.666 97.064888 0.829 99.080627 1.072 103.054329 0.491 105.070061 2.763 106.065254 0.644 107.049294 3.713 107.07309 2.952 107.085754 2.195 109.06501 1.588 109.101189 0.264 111.080795 0.376 115.054581 0.317 117.070038 1.939 118.065292 1.208 119.073135 0.411 119.085793 1.506 120.081032 4.443 121.064964 3.959 121.088791 3.437 122.096611 7.513 123.080551 1.514 128.062531 0.558 129.070129 2.05 131.049118 0.255 131.0858 2.566 132.081116 0.667 132.093002 0.216 133.065048 3.663 133.088943 2.287 133.101456 2.229 134.058914 0.31 134.064957 0.163 134.072617 0.596 134.096649 100.0 135.080704 3.498 135.104385 0.301 136.112122 0.268 139.075638 0.276 141.070389 1.275 142.077911 0.545 143.0858 3.488 144.057724 0.231 144.081039 0.375 145.06517 1.301 145.088989 0.359 145.101501 2.398 146.072815 0.301 146.096695 1.448 146.109146 0.315 147.080734 2.408 147.104401 1.551 147.117294 0.289 148.075943 1.036 148.089249 0.444 148.112381 11.573 149.059921 0.339 149.096237 0.505 149.121048 0.19 150.091476 0.591 153.070267 0.332 154.077179 0.171 155.085785 1.981 157.06514 8.165 157.088989 0.312 157.101562 1.449 158.096512 0.789 159.080841 5.938 159.104401 0.54 159.117432 1.079 160.088394 0.38 160.112366 1.745 161.096558 0.802 162.128113 0.349 164.107864 0.497 165.070435 0.751 166.078293 0.498 167.086075 2.17 168.093933 0.335 169.101562 2.212 170.095917 0.211 171.080994 1.062 171.104355 0.916 171.117798 0.557 172.11264 1.618 173.060562 0.195 173.096451 1.6 173.120529 0.622 173.528366 0.339 174.12825 0.919 176.10762 0.299 178.078247 1.383 179.085968 2.036 180.094055 0.581 181.064987 0.293 181.101654 2.635 182.109726 0.354 183.080872 1.119 183.11734 1.672 184.112625 1.536 184.128159 0.162 185.096542 0.92 185.119843 0.75 186.128204 1.137 187.112625 0.328 191.085953 0.667 192.093872 0.612 193.101654 2.768 194.109283 0.531 195.080948 0.6 195.117386 2.236 196.088593 0.603 196.109756 0.172 197.096588 2.258 197.119431 0.446 197.136505 0.247 198.104782 0.698 198.128357 1.327 199.112259 0.51 199.135925 0.714 200.143936 0.735 203.085815 0.341 204.094101 0.348 205.101639 0.92 206.109131 0.489 207.080658 0.592 207.117325 1.375 208.112457 0.978 209.096451 1.639 209.132965 1.591 210.104797 0.456 210.128571 1.354 211.11232 3.099 211.135437 1.026 211.150986 0.513 212.120178 0.345 212.144211 1.248 213.12764 0.508 213.151428 0.416 214.159302 0.177 215.086761 0.259 215.107925 0.211 217.102142 0.36 218.109818 0.668 219.117355 1.251 220.124908 0.709 221.09613 0.249 221.120605 0.591 222.105362 0.253 222.128403 3.311 223.112137 1.026 223.136536 0.792 223.151001 0.423 223.171753 0.187 224.119446 0.574 224.144287 2.094 225.127686 1.178 225.152573 0.97 226.135391 0.601 226.159882 1.998 227.143631 0.968 227.167999 0.336 228.139679 0.244 228.174637 0.342 229.101166 0.462 229.124283 0.248 230.109589 0.175 230.130981 3.19 231.116364 0.225 233.095871 0.47 233.132233 0.537 234.103424 0.275 234.129227 0.934 235.111313 0.521 235.147675 1.067 236.120041 0.299 236.144089 4.686 237.127991 3.093 237.152145 0.662 238.135773 0.185 238.160095 1.278 239.141693 0.336 239.167648 0.229 244.125122 0.517 247.111786 0.24 247.136612 0.722 248.119064 0.33 248.144089 2.908 249.153015 3.03 250.129608 0.179 250.159866 1.549 251.143311 1.785 251.168106 0.746 252.151276 6.135 252.175385 0.355 253.126617 0.189 253.159271 9.976 257.131622 0.163 258.128448 0.724 259.139221 0.563 260.144379 1.123 261.152374 0.904 262.134399 0.212 262.159882 2.184 263.13205 0.403 263.16748 3.229 264.139404 0.455 264.175262 2.537 265.147156 0.335 265.181091 0.172 266.154846 0.292 267.164673 0.169 268.170715 0.243 269.154083 0.302 271.146454 0.303 272.145111 0.464 273.121948 0.197 273.15213 2.546 274.159882 2.21 275.167786 0.589 276.139984 0.261 276.175568 0.698 277.154175 0.589 277.186188 0.206 278.154755 1.606 278.188477 0.177 279.162781 1.621 280.144775 0.496 280.171356 0.607 281.178314 0.236 285.152466 0.326 286.160309 0.511 287.167725 0.482 288.142609 0.179 288.17569 1.259 289.183289 0.282 290.154999 0.236 290.189636 0.172 291.16272 1.12 292.170807 1.215 293.177979 0.266 294.186737 0.175 295.168732 0.169 298.160309 0.195 299.167419 0.286 300.175385 2.074 301.183868 0.701 302.154724 0.261 302.191742 0.563 303.162079 0.349 303.200012 0.609 304.169037 0.192 304.204865 0.191 305.178558 0.357 306.185364 0.204 314.19101 1.553 315.156403 0.205 315.199066 5.443 316.169464 0.203 316.206726 1.05 317.17749 0.544 317.215179 0.232 332.201874 0.169 340.206696 0.231 343.195862 0.207 344.201477 0.581 345.208313 0.203 346.216888 0.172 358.216888 1.747 359.225098 0.249 372.232361 0.232 373.240662 0.901 383.225311 0.187 401.235931 0.711 END IONS BEGIN IONS TITLE=CCMSLIB00010150870 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150870 SCANS=21146 43.017921 0.982 46.25209 0.219 81.069824 0.527 85.064796 0.644 91.054451 0.204 93.069954 0.385 95.085503 0.495 97.064873 0.459 99.080452 4.441 107.049156 0.363 107.073166 0.364 107.085541 1.045 109.06488 0.186 111.080467 0.288 118.065086 0.18 119.085457 0.215 120.080887 1.37 121.064857 8.321 121.088684 1.53 122.096474 25.322001 123.080559 1.712 131.085541 0.328 133.064941 1.106 133.090424 0.185 133.101532 0.566 134.059418 0.173 134.096481 100.0 134.120728 0.668 134.126846 0.229 135.080643 1.464 137.095932 0.221 143.085754 0.29 145.065033 0.229 145.101181 0.601 146.096741 0.294 147.080673 1.005 147.104355 0.213 147.11731 0.343 148.075821 0.63 148.097885 0.179 148.112244 9.675 149.060226 0.298 149.096252 1.351 150.091339 0.414 157.065002 5.998 157.09967 0.216 159.080719 1.804 159.11705 3.541 160.112274 0.642 161.096344 0.391 162.12822 0.374 164.107254 0.997 169.10202 0.284 171.080734 0.474 173.096405 1.112 173.529327 0.375 174.128082 0.432 175.1129 0.221 176.107758 0.332 176.144073 0.196 183.080521 0.215 183.116638 0.252 185.096451 0.727 186.128143 0.333 187.1129 0.191 189.090378 0.211 190.122864 0.246 193.101135 0.388 195.082031 0.194 195.11734 0.35 197.096054 0.857 199.075378 0.356 199.112442 0.506 200.14389 0.484 201.091293 0.222 202.122437 0.232 207.080948 1.497 207.117889 0.222 209.096527 1.853 209.132935 0.264 211.112183 2.965 211.147263 0.19 212.144638 0.345 213.128281 0.318 214.158554 0.266 221.09697 0.358 222.128555 0.99 223.112259 0.74 223.148788 0.272 225.127747 0.907 226.159668 2.24 227.143433 0.99 227.16835 0.363 228.175247 1.404 233.133469 0.403 235.112335 0.453 235.14859 1.737 236.144669 0.261 237.128204 1.113 238.15947 0.886 239.144211 0.246 240.173309 0.199 245.154724 0.191 248.144562 0.21 249.128036 0.239 249.1633 0.631 250.159424 0.23 251.143616 4.697 251.172516 0.257 252.151215 6.797 253.159271 41.689999 253.220978 0.266 254.157608 0.2 255.138062 0.285 259.147064 0.258 262.160522 0.18 263.167572 1.018 264.175232 3.63 267.141846 0.199 267.174622 0.871 268.170135 1.34 269.153992 2.201 270.186127 0.723 271.170593 0.192 273.151764 0.562 274.159729 0.456 276.174744 0.173 277.159454 5.574 278.154968 1.202 278.189575 0.214 279.162628 1.551 280.170654 1.714 281.178223 0.336 282.185791 1.134 284.201691 0.275 287.164856 1.744 288.175385 3.716 291.162842 0.318 292.17038 1.191 293.178314 0.96 294.186279 1.447 295.170074 14.858 300.176208 0.181 306.186066 7.281 313.181702 0.208 314.189514 0.313 315.15918 0.353 315.199005 3.452 316.206512 0.769 317.178864 0.411 318.186279 0.327 324.195648 0.309 328.170074 0.508 332.201141 0.513 346.217743 0.442 358.217041 4.759 372.23288 0.393 373.240448 2.934 373.294312 0.182 374.248535 3.997 383.225159 0.738 398.24884 1.55 401.236847 0.406 416.259094 9.753 418.238586 1.066 434.269226 0.461 476.280029 3.725 END IONS BEGIN IONS TITLE=CCMSLIB00010150871 PEPMASS=476.28 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=MCE-DRUG NAME=Ulipristal acetate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 INCHIAUX=OOLLAFOLCSJHRE-ZHAKMVSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150871 SCANS=21147 43.017818 0.684 52.918167 1.254 52.921467 1.134 85.064781 0.547 99.080238 4.116 119.085548 0.473 120.080635 2.045 121.064667 5.93 121.088394 1.589 122.096275 57.898998 122.105209 0.923 123.080162 1.34 133.064819 0.775 134.096268 100.0 134.106216 1.538 134.119736 0.811 135.080292 1.061 147.116928 0.515 148.111954 7.583 149.096039 1.629 150.091263 0.576 157.064758 3.849 159.080521 0.952 159.116669 3.122 164.10701 1.026 173.096069 0.566 173.524292 0.817 199.07518 0.47 207.08046 1.589 209.096222 1.074 211.112167 1.603 225.126724 0.509 226.159195 1.139 228.174713 1.02 235.148468 1.341 237.127502 0.913 238.159775 0.751 251.143265 5.003 252.150864 3.776 253.158981 44.787998 264.174713 1.114 268.170288 1.225 269.153931 2.062 270.184906 0.929 277.158997 6.558 278.155518 0.687 279.162384 0.978 280.170227 1.55 282.185669 2.251 287.164734 2.49 288.17511 2.34 292.170685 0.972 293.176697 0.597 294.186127 1.338 295.169617 33.215 306.185791 7.296 315.199432 0.771 358.216919 3.108 373.240875 1.424 374.248474 6.004 398.248352 2.551 416.258789 31.080999 418.238312 1.866 434.269592 0.581 476.27951 59.132999 END IONS BEGIN IONS TITLE=CCMSLIB00010150872 PEPMASS=560.194 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=MCE-DRUG NAME=NVP-BGJ398 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150872 SCANS=21148 42.033909 0.921 44.049526 1.1 56.049496 1.742 57.044659 2.684 57.057335 1.082 58.065132 2.66 59.060421 0.243 68.049431 0.695 70.065086 5.904 72.080627 5.647 77.038483 0.409 78.303703 0.243 81.044769 0.363 82.065071 0.272 83.060295 0.484 84.055626 1.137 84.068283 0.291 84.080673 5.827 85.076096 0.304 85.088638 0.287 86.096268 1.311 89.038536 1.91 90.04628 0.29 91.054176 0.784 95.049057 0.59 96.080772 0.508 97.076012 2.148 99.091652 0.896 102.04631 0.602 103.054131 0.647 104.04937 0.55 104.062004 0.658 105.057251 0.569 105.069908 0.324 106.06517 0.629 111.091545 1.059 112.099434 6.885 113.107254 0.426 115.054207 0.46 116.049461 0.682 117.057259 1.612 117.069885 0.514 118.065079 1.178 119.072983 0.62 121.076073 0.521 129.05722 1.178 130.065109 5.981 131.060516 0.228 131.072906 0.896 132.080811 1.57 134.083679 0.39 143.060516 0.3 143.072998 0.509 144.080765 2.203 145.075989 0.398 145.088425 0.529 146.08374 0.264 146.096451 1.029 147.091583 0.488 149.708252 0.26 149.711212 0.33 149.715164 1.53 149.718643 1.086 149.721451 0.309 155.060165 1.535 156.080627 0.234 157.075989 2.436 158.096466 0.377 159.091721 0.414 160.099472 0.59 161.107346 0.311 168.05574 0.744 169.0634 0.306 169.076294 0.39 170.071289 0.909 170.084 0.267 171.091782 1.531 172.074509 0.477 172.099609 1.489 173.107285 0.319 173.521713 0.646 173.524536 1.196 173.527023 0.52 173.530884 0.784 174.115341 0.661 175.12294 0.378 182.071014 0.377 183.079086 0.935 184.086884 1.222 185.107452 5.576 186.115326 0.571 187.097855 0.332 189.139069 0.273 190.146408 0.294 196.068008 0.418 196.074677 0.621 196.08696 6.51 197.094849 0.448 198.102524 4.613 199.097565 0.646 199.110519 1.47 199.123154 0.303 200.118393 0.432 201.113953 0.287 201.138718 16.427999 205.157944 0.367 211.097977 1.302 212.093445 0.575 213.113693 1.05 213.126373 0.36 214.087967 0.408 214.108841 4.325 224.105576 0.297 224.118179 0.69 226.108765 0.568 228.124664 1.644 228.149719 39.355 231.160736 0.259 238.108826 0.701 239.129257 4.856 240.124603 4.244 241.132614 0.626 242.140182 11.159 253.145187 0.281 254.152603 0.751 255.160461 2.369 256.155823 0.254 258.17157 0.331 268.155701 1.278 269.1763 47.299 282.171722 1.28 284.1745 0.84 285.18338 0.435 311.19809 8.152 312.205322 0.519 313.128784 0.842 313.171478 0.542 313.181824 1.684 313.213715 100.0 313.234772 0.568 313.256042 0.464 339.192932 7.243 560.193359 2.842 END IONS BEGIN IONS TITLE=CCMSLIB00010150873 PEPMASS=560.194 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=MCE-DRUG NAME=NVP-BGJ398 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150873 SCANS=21149 44.049435 0.529 56.049404 0.432 57.044556 2.086 58.065025 0.868 70.06485 0.926 72.080498 5.647 84.055702 0.445 84.080505 4.444 86.096169 1.311 111.091171 0.49 112.099289 2.172 130.06485 0.526 145.088257 0.529 155.059494 0.484 157.075729 0.973 173.521881 0.359 173.530884 0.784 182.071014 0.377 184.086441 0.419 185.107697 0.881 196.068008 0.418 196.08699 6.51 198.102448 4.613 199.096542 0.359 201.138474 1.38 205.158752 0.367 211.097717 0.82 212.093887 0.339 213.1138 1.05 214.087967 0.408 214.108856 4.325 224.117996 0.69 226.10849 0.505 228.124802 1.644 228.149826 19.924999 238.109009 0.701 239.128952 0.508 240.124771 4.244 241.13295 0.626 242.140274 9.734 254.152405 0.484 255.160477 2.369 268.15564 0.8 269.176453 38.443001 282.171936 1.28 284.174255 0.447 285.184052 0.435 311.198486 7.96 312.205353 0.519 313.128784 0.842 313.171478 0.542 313.181824 1.684 313.213989 100.0 313.256042 0.464 339.193115 7.243 560.193359 2.842 END IONS BEGIN IONS TITLE=CCMSLIB00010150874 PEPMASS=560.194 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=MCE-DRUG NAME=NVP-BGJ398 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150874 SCANS=21150 44.049435 1.376 56.049404 1.123 57.044556 5.425 58.065025 2.258 70.06485 2.408 72.080498 14.69 84.055702 1.158 84.080505 11.56 86.096169 3.411 111.091171 1.275 112.099289 5.65 130.06485 1.369 145.088257 1.375 155.059494 1.259 157.075729 2.531 173.521881 0.934 182.071014 0.981 184.086441 1.089 185.107697 2.291 196.068008 1.088 196.08699 16.934 198.102448 12.0 199.096542 0.933 201.138474 3.59 205.158752 0.955 211.097717 2.132 212.093887 0.882 213.1138 2.73 214.087967 1.061 214.108856 11.251 224.117996 1.796 226.10849 1.315 228.124802 4.276 228.149811 51.828999 238.109009 1.824 239.128952 1.321 240.124786 11.039 241.13295 1.628 242.140274 25.320999 254.152405 1.26 255.160477 6.162 268.15564 2.081 269.176453 100.0 284.174255 1.164 285.184052 1.133 311.198212 4.184 313.171478 1.409 313.213989 39.223 313.256042 1.208 END IONS BEGIN IONS TITLE=CCMSLIB00010150875 PEPMASS=560.194 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=MCE-DRUG NAME=NVP-BGJ398 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150875 SCANS=21151 173.530884 0.784 228.150024 1.171 240.124664 0.666 269.176147 0.533 282.171936 1.28 311.198669 7.96 312.205353 0.519 313.128784 0.842 313.181824 1.684 313.214264 100.0 339.19339 7.243 END IONS BEGIN IONS TITLE=CCMSLIB00010150876 PEPMASS=560.194 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=MCE-DRUG NAME=NVP-BGJ398 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150876 SCANS=21152 311.197662 2.189 313.213562 100.0 339.192505 5.419 560.193359 4.429 END IONS BEGIN IONS TITLE=CCMSLIB00010150877 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150877 SCANS=21153 41.038631 1.043 46.907551 0.879 51.022957 2.193 63.022915 2.194 65.038528 21.622999 77.038544 1.648 78.046371 1.652 87.022881 2.383 89.038521 0.776 91.054131 47.034 95.049164 1.256 102.046387 3.475 105.069557 3.618 110.01506 0.752 111.022911 2.222 115.054161 25.896 116.061943 3.812 117.069763 2.854 122.015007 1.199 123.02272 0.589 126.033745 0.769 126.046257 0.74 127.041573 5.381 127.054153 2.597 128.049377 1.64 128.061981 26.000999 129.069809 23.665001 131.085419 38.880001 131.999344 0.644 133.007217 0.692 134.015137 1.255 135.022842 1.819 140.049408 1.786 141.057236 2.155 141.069824 41.952 142.065033 2.951 142.077637 38.342999 143.085526 2.497 144.044067 0.608 145.064697 1.518 146.015045 0.806 149.015121 0.655 149.707672 1.552 149.711136 1.074 149.714294 3.243 149.716705 5.087 149.720612 1.648 149.723572 0.819 149.732941 0.673 150.04628 0.607 154.039886 1.4 155.060242 0.992 157.10112 38.092999 160.075562 0.7 162.010452 17.874001 163.018326 0.946 163.054123 0.594 164.026169 3.534 165.057236 0.596 166.06456 0.609 173.516068 1.718 173.520767 2.796 173.523621 2.859 173.526581 2.726 173.52919 2.374 176.026291 1.255 177.034058 34.973 180.021072 5.749 187.054337 1.818 188.026047 0.556 189.069717 0.605 194.03685 0.953 200.026154 1.535 201.034042 1.544 213.069946 0.759 214.065399 0.73 215.085739 1.5 216.080887 3.043 217.088699 1.993 227.073013 1.726 228.080887 3.397 237.057388 0.624 238.065338 1.249 239.073013 5.684 240.080826 6.59 241.088669 30.243 242.096497 27.257 243.10437 25.9 251.049683 6.198 252.057358 0.714 252.080841 1.111 253.088654 1.501 254.096451 1.258 255.104477 0.617 256.112183 4.674 257.119781 1.633 262.04187 5.187 263.049683 2.525 264.057465 2.521 264.081146 0.635 265.088623 0.878 266.096527 2.015 267.104462 0.628 275.049835 15.24 276.0578 23.583 277.065521 36.873001 278.073303 100.0 278.096497 0.728 279.081085 2.846 280.08902 2.363 288.057617 2.369 290.073273 3.327 291.081268 0.808 292.08902 17.341 301.065247 2.126 302.073364 1.99 422.166901 55.292999 422.229401 1.171 440.178101 2.973 568.208923 5.571 END IONS BEGIN IONS TITLE=CCMSLIB00010150878 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150878 SCANS=21154 91.053963 49.283001 105.069557 15.363 115.053955 9.178 116.061829 6.598 117.06974 12.119 128.061951 7.317 129.069733 30.830999 131.085373 79.970001 142.077545 13.774 143.085571 10.606 149.716858 5.505 157.101044 19.607 164.026245 6.193 173.516068 7.297 173.520706 11.872 173.526459 11.578 173.52919 10.082 177.034454 8.001 242.09668 10.919 243.104523 17.749001 262.042114 7.267 276.058197 55.737 277.066071 26.174999 278.073761 100.0 279.08136 6.174 292.089172 33.002998 422.167816 79.615997 422.229401 4.973 440.178101 12.624 568.208923 23.656 END IONS BEGIN IONS TITLE=CCMSLIB00010150879 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150879 SCANS=21155 173.526459 100.0 422.167755 60.403999 568.212158 66.512001 END IONS BEGIN IONS TITLE=CCMSLIB00010150880 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150880 SCANS=21156 91.053963 61.625999 105.069557 19.211 115.053955 11.477 116.061829 8.251 117.06974 15.154 128.061951 9.149 129.069733 38.553001 131.085403 100.0 142.077545 17.224001 143.085709 12.993 149.716858 6.884 157.10112 24.517 164.026245 7.745 173.516068 9.125 173.519699 12.693 177.034454 10.005 242.09668 13.654 243.104523 22.194 262.042114 9.087 276.058136 69.696999 277.066071 32.730999 278.073975 77.788002 279.08136 7.721 292.089447 21.134001 END IONS BEGIN IONS TITLE=CCMSLIB00010150881 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150881 SCANS=21157 131.085251 20.709 143.085449 10.606 157.100983 14.43 173.521576 11.872 173.528839 9.104 276.058533 5.938 278.073547 100.0 292.088928 33.002998 422.167572 79.615997 422.229401 4.973 440.177612 10.224 END IONS BEGIN IONS TITLE=CCMSLIB00010150882 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150882 SCANS=21158 157.100906 10.168 173.52951 16.6 278.074066 43.966 292.089478 17.235001 422.168121 100.0 440.178528 20.785 568.207825 38.948002 END IONS BEGIN IONS TITLE=CCMSLIB00010150883 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150883 SCANS=21159 91.053978 58.873001 105.069618 21.150999 115.053902 10.418 117.069748 14.166 128.062042 10.073 129.069794 42.446999 131.085449 100.0 142.077576 14.737 143.085724 11.546 157.101166 26.993 164.026245 8.527 173.516068 10.046 177.034454 10.732 242.096222 11.353 243.10437 20.728001 262.041962 10.005 276.058197 65.425003 277.066132 36.035999 278.074005 78.970001 292.089813 23.268 END IONS BEGIN IONS TITLE=CCMSLIB00010150884 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150884 SCANS=21160 131.085129 20.709 143.085098 7.804 157.100845 14.08 173.528839 9.104 278.073334 100.0 292.088531 33.002998 422.167023 79.615997 422.229401 4.973 440.175934 10.224 END IONS BEGIN IONS TITLE=CCMSLIB00010150885 PEPMASS=586.218 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=MCE-DRUG NAME=montelukast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(ccc(Cl)c3)cc2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 INCHIAUX=UCHDWCPVSPXUMX-TZIWLTJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150885 SCANS=21161 157.100906 10.168 173.530212 14.426 278.074188 43.966 292.089294 17.235001 422.168335 100.0 440.178528 20.785 568.208496 38.948002 END IONS BEGIN IONS TITLE=CCMSLIB00010150886 PEPMASS=362.207 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=MCE-DRUG NAME=Semagacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 INCHIAUX=PKXWXXPNHIWQHW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150886 SCANS=21162 42.033901 9.67 44.049427 5.501 51.022942 0.08 55.054264 0.095 65.038513 0.164 73.064613 0.247 77.038513 0.429 78.046371 0.271 79.054176 0.395 89.038513 1.804 90.046356 2.048 91.054184 1.078 95.049095 0.52 103.054184 1.808 104.062019 0.568 105.044647 0.095 105.069885 1.042 115.054207 3.474 116.049431 1.876 117.057182 0.084 117.069855 3.489 119.085533 0.181 128.062134 0.084 129.05722 0.128 129.06987 0.125 130.065125 7.856 130.067429 0.108 131.072937 18.250999 131.075256 0.192 131.078644 0.12 144.080811 1.781 144.101761 1.146 145.088684 0.521 146.081879 0.075 146.085526 0.146 146.089493 0.59 146.09639 100.0 146.099152 1.058 146.102966 0.686 146.106064 0.584 146.110214 0.123 146.117706 0.187 146.123764 0.258 149.715668 0.359 149.717453 0.212 172.075745 0.17 172.097015 0.706 173.521927 0.189 173.525635 0.252 173.528503 0.194 191.077728 0.179 191.117966 31.125 191.158936 0.211 245.128998 0.354 262.155457 1.031 362.208527 0.857 END IONS BEGIN IONS TITLE=CCMSLIB00010150887 PEPMASS=362.207 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=MCE-DRUG NAME=Semagacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 INCHIAUX=PKXWXXPNHIWQHW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150887 SCANS=21163 44.049393 16.087999 73.06456 0.723 131.072601 0.543 144.101746 3.35 146.096329 100.0 146.106613 1.707 146.117447 0.547 146.123764 0.754 172.075745 0.497 172.097015 2.064 173.525681 0.738 173.528503 0.568 191.077728 0.523 191.11795 91.022003 191.158936 0.618 245.129333 0.557 262.155487 3.014 362.208527 2.507 END IONS BEGIN IONS TITLE=CCMSLIB00010150888 PEPMASS=362.207 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=MCE-DRUG NAME=Semagacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 INCHIAUX=PKXWXXPNHIWQHW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150888 SCANS=21164 44.049397 16.087999 73.06456 0.723 131.072601 0.543 146.096329 100.0 146.106522 1.707 146.117447 0.547 146.123764 0.754 172.075745 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010150889 PEPMASS=362.207 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=MCE-DRUG NAME=Semagacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 INCHIAUX=PKXWXXPNHIWQHW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150889 SCANS=21165 144.101624 1.613 146.096298 19.24 172.096939 1.862 173.525681 0.811 191.077637 0.521 191.117905 100.0 191.158936 0.679 262.155182 3.311 362.208496 2.754 END IONS BEGIN IONS TITLE=CCMSLIB00010150890 PEPMASS=362.207 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=MCE-DRUG NAME=Semagacestat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 INCHIAUX=PKXWXXPNHIWQHW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150890 SCANS=21166 44.049328 1.814 144.101807 4.257 146.096313 47.418999 146.106888 0.721 172.097092 2.622 173.528503 0.722 191.07782 0.664 191.117996 100.0 245.129333 0.708 262.155792 3.756 362.208588 0.719 END IONS BEGIN IONS TITLE=CCMSLIB00010150891 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SCHEMBL2105915 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150891 SCANS=21167 41.038635 0.465 43.017914 0.164 44.979393 0.219 45.033539 2.408 51.022961 0.242 53.038582 1.858 55.054184 3.101 58.995068 0.176 65.038582 0.443 67.054199 1.568 68.979324 0.201 71.04911 0.167 75.035233 0.186 77.038551 2.978 79.054169 26.653999 79.056282 0.467 80.049515 0.224 81.033447 0.775 81.069824 32.938999 81.072029 0.553 89.038589 0.165 91.054192 2.132 93.057312 0.22 93.069809 0.352 94.065048 2.759 95.049088 3.191 96.056915 0.69 97.010605 12.029 97.064812 0.214 97.101044 2.558 103.054199 0.302 104.049553 0.193 105.044685 0.483 105.069832 0.472 106.065117 0.755 107.049034 1.016 111.026245 0.458 111.075752 0.166 111.080391 49.504002 111.0839 0.66 112.021538 0.548 113.09597 0.886 115.054192 1.125 116.049599 0.155 117.057274 0.411 117.069855 1.715 118.065056 0.411 119.073006 0.218 119.085556 0.181 120.002777 0.538 120.080757 0.255 121.010582 0.851 121.064758 0.45 122.06002 2.872 123.026268 1.577 125.042007 1.022 128.049454 0.963 128.062042 0.977 129.069824 0.574 130.065125 1.035 130.077698 0.255 131.073059 0.415 131.08551 0.497 132.08078 0.59 133.08847 0.307 134.018524 0.19 134.096359 1.436 135.026215 0.558 136.021622 0.476 136.034119 0.164 137.029373 0.264 137.042023 0.569 138.037186 0.284 139.05423 1.723 140.0495 1.467 141.069748 0.22 143.073013 0.441 144.08078 2.475 145.088593 2.94 146.060028 0.329 146.096405 1.006 147.026382 0.275 147.104248 0.34 148.021484 0.202 148.034256 0.184 149.029343 0.694 149.041946 0.423 149.713974 0.628 149.716217 1.026 150.037186 1.365 151.045059 0.447 151.05426 0.38 151.057632 1.042 152.016403 0.228 152.0495 0.282 152.052765 0.343 152.061996 1.242 153.057281 0.616 154.06517 0.35 154.086182 0.586 156.080872 0.687 157.088638 0.589 158.09642 0.25 160.021622 0.163 160.075851 0.226 160.112213 0.166 161.041962 0.789 162.037216 0.856 163.045181 0.434 163.054245 0.185 163.057632 0.331 164.016541 0.283 164.04953 0.441 164.052902 0.881 164.062195 0.176 165.024323 0.315 165.057404 0.868 165.069931 0.566 165.073303 10.479 166.065201 2.65 167.073013 0.501 167.085663 0.211 168.080902 0.484 169.064789 0.7 169.08873 0.591 170.096451 0.445 171.026245 0.349 171.104248 0.35 172.021759 0.256 172.075806 0.182 173.02948 0.315 173.042068 0.463 173.083511 0.495 173.518677 0.545 173.523483 1.094 173.525757 0.606 173.527267 0.2 173.531311 0.422 174.037323 0.444 175.04512 0.491 176.052933 0.926 176.062149 0.591 177.057404 1.296 177.060699 0.491 177.070053 0.233 177.073471 0.477 178.032242 5.256 178.065231 5.982 178.068588 1.362 178.07782 0.386 179.073029 2.11 179.076447 0.896 179.085648 0.324 180.047806 0.168 180.080795 0.714 180.084183 1.133 181.088654 0.311 182.096603 0.956 183.104309 0.521 184.021561 0.233 184.034409 0.176 184.112228 0.659 185.029327 0.258 185.120056 0.747 186.037323 0.935 187.045273 0.432 188.052979 2.822 189.057465 0.173 189.060913 0.329 189.069992 0.523 190.032166 0.397 190.065201 1.259 190.068634 1.388 191.040009 0.215 191.052505 0.241 191.072998 2.998 192.080811 0.494 192.084229 1.772 193.088211 0.157 193.101303 0.172 194.096558 0.337 195.026367 0.822 195.10434 0.175 196.021729 0.6 196.034042 0.36 196.112289 1.657 197.029388 1.696 197.119919 3.065 198.037186 0.381 198.127762 0.33 199.04512 0.348 199.057785 0.184 200.052948 1.364 201.057312 0.179 201.060806 1.262 202.032318 0.288 202.065262 0.354 202.06871 1.206 203.039902 0.31 203.073044 0.797 203.076584 0.231 204.047943 2.801 204.080841 3.141 204.084274 0.163 205.088684 1.068 206.041199 0.396 206.063599 17.058001 206.096527 3.983 207.104431 0.869 208.021667 0.225 208.034225 0.414 208.079117 1.665 208.112122 0.242 208.124924 0.404 209.029541 1.627 210.037308 12.409 210.091629 0.225 210.127975 1.001 211.045197 0.213 211.135742 0.268 212.052994 1.24 212.143616 0.169 213.073624 0.221 214.065323 0.248 214.068741 5.087 215.073196 0.402 215.076584 0.416 216.048004 5.637 216.080978 0.864 216.084488 3.105 217.055832 0.819 217.092255 0.243 218.063675 2.073 218.100113 1.135 219.071426 0.418 220.079544 0.343 220.112274 0.268 222.091904 0.204 222.128098 0.212 223.045258 0.393 224.053024 1.104 224.107468 0.438 224.1436 2.135 225.060913 5.908 225.115189 0.256 225.151428 3.088 226.068726 0.473 227.076477 0.358 228.048096 0.172 228.084244 0.484 229.092346 0.845 230.063736 3.976 230.100143 2.287 232.079376 5.503 234.127899 0.745 235.135788 0.578 236.052856 0.252 237.115219 0.2 238.068726 4.978 239.076538 0.315 240.070084 0.373 240.078613 0.591 240.084351 56.240002 241.104782 0.551 242.063828 0.485 242.100067 7.687 243.071472 0.776 243.107712 0.257 244.079376 9.765 244.115799 0.809 245.087036 0.863 249.060944 0.177 250.123001 0.221 251.076599 0.333 252.084213 0.504 252.138672 2.333 253.092133 1.406 253.146301 0.433 254.100037 0.669 256.079346 1.093 256.115601 0.52 257.123474 0.188 258.09494 16.291 258.131226 13.057 264.084351 0.355 266.100067 2.944 267.108032 0.23 268.098419 0.247 268.108612 0.535 268.115692 40.514 268.132385 0.186 269.123596 1.269 270.095123 0.387 272.110687 12.251 284.111206 0.643 286.107605 0.213 286.118347 0.395 286.126343 29.955 298.126221 0.332 300.12149 0.628 300.133728 0.404 300.141876 100.0 300.157532 0.452 300.161926 0.555 300.182495 0.332 301.144867 0.165 318.130585 0.223 318.152344 92.783997 318.239532 0.681 END IONS BEGIN IONS TITLE=CCMSLIB00010150892 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SCHEMBL2105915 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150892 SCANS=21168 45.033474 0.392 53.038422 0.573 55.054169 3.342 67.054214 0.461 79.054077 7.557 81.069748 11.542 91.054123 0.517 94.064995 1.071 95.049034 1.069 97.010559 2.794 97.101044 2.757 107.048927 0.524 111.080338 19.047001 113.09597 0.955 117.069939 0.512 122.060127 1.204 125.042381 0.398 145.088791 0.512 151.057739 0.5 165.073334 4.302 173.518677 0.588 173.531311 0.455 178.032288 0.778 178.068649 0.582 179.076492 0.395 180.084122 0.818 185.120102 0.368 188.053009 0.5 190.068939 0.35 192.084213 0.996 196.112778 0.448 197.119736 0.955 204.04805 0.39 206.041199 0.427 206.063721 11.164 208.078796 0.652 214.068787 0.532 216.048096 0.634 216.084656 1.701 218.063736 1.037 218.100235 0.559 224.143555 1.183 225.061752 0.378 225.151505 1.701 229.092773 0.316 230.064392 0.368 230.100327 1.077 232.079468 2.812 238.069275 0.493 240.084579 9.049 242.100204 3.826 244.079483 5.749 245.086868 0.564 252.139145 0.971 258.095093 10.394 258.131134 5.382 266.100128 0.839 268.115936 23.339001 269.123535 0.654 272.110931 4.285 284.11145 0.693 286.126617 10.557 300.142212 13.426 300.182495 0.358 318.152374 100.0 318.239532 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010150893 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SCHEMBL2105915 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150893 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150893 SCANS=21169 45.033474 1.681 53.038422 2.455 55.054169 14.319 67.054214 1.974 79.054077 32.377998 81.06974 49.452999 91.054123 2.216 94.064995 4.588 95.049034 4.582 97.010559 11.973 97.101044 11.812 107.048927 2.244 111.080338 81.612999 117.069939 2.194 122.060127 5.161 125.042381 1.707 145.088791 2.194 151.057739 2.142 165.073334 18.431 173.518204 2.154 178.032288 3.332 178.068649 2.492 179.076492 1.694 180.084122 3.507 185.120102 1.578 188.053009 2.141 190.068939 1.501 192.084213 4.268 196.112778 1.919 197.119736 4.093 204.04805 1.673 206.041199 1.831 206.063751 47.833 208.078796 2.793 214.068787 2.278 216.048096 2.716 216.084656 7.29 218.063736 4.445 218.100235 2.396 224.143555 5.07 225.061752 1.619 225.151505 7.287 229.092773 1.355 230.064392 1.575 230.100327 4.615 232.079468 12.048 238.069275 2.11 240.084579 38.771 242.100174 16.392 244.079483 24.635 245.086868 2.415 252.139145 4.162 258.095093 44.535 258.131134 23.062 266.100128 3.593 268.115967 100.0 269.123535 2.804 272.110931 18.362 284.11145 2.969 286.126709 45.234001 300.142365 44.868999 END IONS BEGIN IONS TITLE=CCMSLIB00010150894 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SCHEMBL2105915 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150894 SCANS=21170 111.07991 2.096 113.095711 0.554 173.519089 0.588 206.063217 0.739 286.126068 1.686 300.141876 4.725 318.152283 100.0 318.239899 0.733 END IONS BEGIN IONS TITLE=CCMSLIB00010150895 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SCHEMBL2105915 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150895 SCANS=21171 81.069832 0.882 97.101059 0.714 111.080475 7.357 113.096115 1.078 173.531311 0.514 206.063812 1.165 242.100494 0.495 268.115082 0.541 286.126587 7.096 300.142242 15.162 300.182495 0.404 318.152466 100.0 318.239075 0.62 END IONS BEGIN IONS TITLE=CCMSLIB00010150896 PEPMASS=490.137 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=MCE-DRUG NAME=BMS-214662 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 INCHIAUX=OLCWFLWEHWLBTO-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150896 SCANS=21172 42.033897 0.313 44.049564 0.149 50.015118 0.103 51.022945 2.282 52.018082 0.539 53.038601 0.391 54.033703 7.114 63.022911 0.454 65.038574 3.918 69.044502 0.623 70.994949 0.08 75.022873 0.153 77.038528 0.971 81.038124 0.288 81.044479 100.0 81.046783 0.13 81.049812 2.043 81.052994 1.716 81.05558 1.011 81.058784 0.389 83.060112 0.219 87.022942 0.104 89.038544 0.217 91.054161 9.834 92.062027 1.305 93.069862 0.155 95.04911 4.752 95.060326 0.377 99.055077 0.973 102.033913 0.082 102.046364 0.401 103.054207 6.352 103.056389 0.087 104.049438 0.335 104.062065 0.081 105.044693 0.797 105.069763 0.524 106.065102 0.115 113.038666 0.126 115.041626 0.14 115.054161 0.471 116.049461 1.2 117.057304 0.398 117.069687 1.913 118.065125 0.314 119.072922 0.165 120.080742 1.543 128.049454 0.305 129.044693 0.255 129.057251 0.372 130.040085 0.192 130.065125 9.602 130.067581 0.128 131.060364 1.697 131.072876 0.345 132.068146 0.173 132.08078 0.59 133.088501 0.079 134.060028 0.294 134.096207 1.103 137.038589 0.1 139.054291 0.173 140.04953 0.444 142.052567 0.989 142.065033 0.078 143.060394 1.354 144.055527 0.111 144.080948 0.249 145.076004 1.047 146.05986 0.088 146.083694 0.15 146.95694 0.873 149.695312 0.083 149.698959 0.082 149.702545 0.159 149.706345 0.201 149.710449 0.338 149.712967 0.216 149.714935 0.414 149.717438 0.454 149.722046 0.28 149.725861 0.259 149.729767 0.196 149.733307 0.09 149.736954 0.084 153.044739 0.083 155.060349 1.274 156.055542 0.159 157.063461 1.059 157.075867 0.12 158.071304 0.32 167.060364 0.1 168.068405 0.2 169.07605 0.467 170.071396 0.435 171.079208 0.257 171.092072 0.234 172.087021 3.934 173.071014 0.091 173.520233 0.271 173.523758 0.359 173.526108 0.254 179.060455 0.373 180.068237 0.275 181.076035 0.096 184.087051 0.335 186.102859 0.112 190.065308 0.088 196.021713 0.128 198.103561 0.165 201.057587 0.111 204.055862 0.08 208.086914 0.08 210.024872 0.159 211.032837 0.623 211.098007 0.311 212.050095 0.129 213.048416 0.925 213.113647 4.192 214.06543 0.264 223.032654 0.153 223.098343 0.821 225.048416 1.385 226.056442 0.271 226.9944 0.315 228.084686 0.254 229.076477 0.252 230.084259 0.13 231.091675 0.151 233.10759 0.156 235.098343 0.443 235.123398 0.172 242.084259 0.17 243.092041 0.384 245.107651 1.068 247.123306 2.672 252.124969 1.163 261.127014 0.243 262.134308 2.843 263.142059 6.863 271.033081 0.082 291.059906 0.36 292.0466 1.212 325.145355 0.207 326.096527 0.786 326.153198 0.325 329.11142 0.942 342.171722 1.119 343.179688 0.959 346.138245 0.617 410.099854 3.586 490.136383 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010150897 PEPMASS=490.137 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=MCE-DRUG NAME=BMS-214662 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 INCHIAUX=OLCWFLWEHWLBTO-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150897 SCANS=21173 52.018082 0.539 54.033684 7.114 69.044479 0.623 81.038124 0.288 81.044456 100.0 81.049812 2.043 81.052994 1.716 81.05558 1.011 81.058784 0.389 83.060112 0.219 91.054016 5.85 99.055054 0.973 103.054131 0.492 105.069763 0.524 115.054115 0.267 117.069687 1.913 120.080666 0.845 130.065002 3.591 131.060272 0.956 131.072571 0.187 132.08075 0.318 134.096207 1.103 143.060379 1.124 144.080948 0.249 145.075821 0.323 146.95694 0.873 155.060257 0.544 157.063278 0.194 158.071289 0.32 169.075562 0.207 171.079254 0.247 171.092072 0.234 172.087082 3.719 173.519897 0.271 184.087097 0.335 198.103561 0.165 211.03302 0.623 211.098007 0.311 213.048874 0.318 213.113663 3.193 223.098419 0.821 225.048416 1.385 226.056442 0.271 226.9944 0.315 228.084686 0.254 235.098343 0.443 235.123398 0.172 245.107864 0.412 247.123306 2.672 252.124969 1.163 261.127014 0.243 262.13446 2.843 263.142334 4.268 291.059906 0.36 292.0466 1.212 325.145355 0.207 326.096527 0.786 326.153198 0.325 329.11142 0.942 342.171722 1.119 343.179688 0.959 346.138245 0.617 410.099854 3.586 490.136383 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010150898 PEPMASS=490.137 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=MCE-DRUG NAME=BMS-214662 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 INCHIAUX=OLCWFLWEHWLBTO-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150898 SCANS=21174 52.018082 0.539 54.033688 7.114 69.044502 0.623 81.038124 0.288 81.044502 100.0 81.049759 2.043 81.053116 1.716 81.055573 0.924 81.058777 0.371 91.054016 5.85 99.055099 0.705 103.054131 0.492 105.069763 0.524 115.054115 0.267 117.06971 1.592 120.080536 0.845 130.065018 3.424 131.060318 0.956 131.072571 0.187 132.08075 0.318 143.060379 1.124 144.080948 0.249 145.075821 0.323 146.95694 0.873 155.060257 0.544 157.063278 0.194 158.071289 0.32 169.075562 0.207 171.079254 0.247 171.092056 0.198 172.087082 3.719 173.519745 0.271 184.087097 0.335 211.097595 0.311 223.098358 0.572 225.048645 0.286 235.098328 0.383 245.107605 0.412 247.123093 0.395 263.142242 1.164 END IONS BEGIN IONS TITLE=CCMSLIB00010150899 PEPMASS=490.137 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=MCE-DRUG NAME=BMS-214662 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 INCHIAUX=OLCWFLWEHWLBTO-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150899 SCANS=21175 54.033695 1.681 69.044388 0.188 81.044518 100.0 81.049774 1.928 81.053123 1.429 81.055626 1.016 81.058861 0.39 83.060226 0.22 91.054054 3.116 99.055122 0.977 117.069748 1.921 120.081009 0.321 130.065109 3.606 131.060226 0.7 134.09639 1.108 171.092087 0.235 172.087067 0.644 198.103561 0.166 211.032898 0.626 211.09845 0.288 213.048874 0.319 213.113922 3.207 223.09845 0.824 225.048752 1.391 226.056442 0.272 226.994736 0.316 228.084686 0.255 235.098343 0.445 235.123398 0.173 245.108444 0.182 247.123459 2.684 252.125092 1.168 261.127014 0.244 262.134613 2.856 263.142426 4.287 291.059906 0.362 292.046875 1.218 325.145355 0.208 326.096893 0.79 326.153198 0.327 329.111786 0.946 342.172211 0.866 343.180206 0.963 346.138794 0.62 410.100647 1.795 490.137238 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010150900 PEPMASS=490.137 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=MCE-DRUG NAME=BMS-214662 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 INCHIAUX=OLCWFLWEHWLBTO-HSZRJFAPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150900 SCANS=21176 54.033543 0.827 81.044235 100.0 81.049934 3.56 81.052673 2.668 81.055504 0.91 81.058693 0.554 83.059967 0.382 91.05378 0.842 99.054771 0.762 117.069313 0.814 130.064438 1.508 134.095886 1.264 173.520111 0.425 211.033447 0.368 213.113174 3.73 225.047638 1.428 226.993958 0.519 247.122742 1.321 252.124466 0.586 262.133789 1.385 263.141693 0.933 292.044952 0.457 326.095337 0.544 329.110199 0.621 342.171356 2.383 343.179077 1.762 346.137421 0.906 410.099457 7.639 490.13623 3.486 END IONS BEGIN IONS TITLE=CCMSLIB00010150901 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150901 SCANS=21177 41.038616 0.298 42.033859 0.426 43.017941 0.25 44.049526 1.491 51.022957 0.431 53.038593 1.326 54.033791 0.319 55.017864 0.293 55.054199 2.258 56.049316 6.811 57.013489 0.37 62.015095 0.294 62.260113 0.26 63.022953 0.228 65.038528 0.714 67.041634 0.319 67.054131 2.272 68.049408 0.74 69.06987 0.422 70.065033 2.952 75.004021 0.531 77.038506 0.4 79.054131 1.323 80.04937 2.025 81.013443 0.447 81.044647 0.552 81.057243 0.859 81.069855 0.513 82.065033 2.21 83.072731 1.27 84.080421 60.873001 84.086395 1.644 84.089264 1.244 84.092178 0.672 91.054169 0.774 92.025642 0.261 93.057304 0.327 93.069733 1.131 94.065033 1.464 95.049072 1.56 95.072823 0.3 95.085381 2.97 96.044327 0.275 96.080666 2.821 97.100914 1.101 98.096146 1.713 103.054085 0.268 105.013435 0.367 105.044594 0.213 105.069778 1.36 106.065102 0.439 107.072922 0.677 110.016266 0.358 110.096291 4.641 112.111931 11.062 117.020866 6.529 120.08075 0.405 122.015076 0.298 122.096313 18.245001 122.098648 0.282 123.004051 0.253 123.080124 0.576 124.075661 0.808 126.027565 0.226 126.091034 2.099 128.006927 0.267 128.106613 0.869 131.999359 0.371 134.015091 0.381 135.011459 1.466 137.107117 2.154 138.091507 0.297 138.115051 0.713 139.098984 1.322 139.122894 10.013 140.106857 14.89 149.019608 0.312 149.713135 0.515 149.716187 1.083 149.71904 0.444 149.725937 0.299 150.027542 1.628 157.032196 0.546 157.133408 3.988 164.043259 0.464 171.047913 1.231 172.031998 0.27 173.019836 1.505 173.515991 0.624 173.521667 0.947 173.525009 1.013 173.527115 0.244 173.529419 0.795 173.534378 0.47 174.027634 7.028 175.035477 1.36 175.043091 0.416 180.024399 0.54 181.032288 7.036 182.040146 4.231 191.030304 0.227 192.038147 1.246 193.026016 0.386 198.035019 0.44 199.042862 2.915 200.030685 25.231001 201.038498 20.173 202.046356 1.591 203.018036 0.375 205.033417 0.402 219.04921 6.521 220.037048 2.692 221.04483 18.096001 229.033554 11.264 247.044067 1.942 248.979691 0.471 249.024475 0.606 249.039749 100.0 249.051605 0.483 249.054886 0.529 250.047485 1.702 266.066345 0.674 375.945129 1.646 387.155731 0.495 514.060852 1.192 532.071594 4.711 END IONS BEGIN IONS TITLE=CCMSLIB00010150902 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150902 SCANS=21178 55.054016 1.78 56.049271 8.556 67.053993 1.976 70.064873 1.366 79.053978 0.787 80.049133 1.066 82.064873 1.622 83.072731 1.595 84.080421 76.472 84.086395 2.066 84.089264 1.563 84.092178 0.845 93.069588 1.421 94.064819 1.129 95.085205 3.731 96.080467 1.594 97.100845 1.383 98.096085 2.152 105.069595 0.681 110.096085 5.83 112.111786 8.618 122.096169 12.868 123.080124 0.724 126.091034 2.637 128.106613 1.091 137.10704 2.706 138.115036 0.895 139.098846 1.661 139.122711 7.967 140.106766 18.705999 157.133408 5.01 173.515991 0.784 173.521591 1.19 173.529419 0.998 173.534378 0.59 201.03833 1.16 221.044662 3.354 229.033554 1.513 248.979691 0.592 249.039825 100.0 250.047318 1.078 266.066345 0.847 375.945129 2.068 387.155731 0.622 514.060852 1.498 532.071594 5.919 END IONS BEGIN IONS TITLE=CCMSLIB00010150903 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150903 SCANS=21179 55.053989 1.78 56.049259 8.556 67.053925 1.976 70.064812 1.366 79.053978 0.787 80.049133 1.066 82.064789 1.622 84.080406 60.011002 84.08638 1.459 84.089233 1.24 93.069572 1.421 94.064819 1.129 95.085167 2.193 96.080345 1.033 98.095955 0.885 105.069633 0.681 110.096107 5.108 122.096146 6.362 126.091141 0.678 139.122696 1.819 140.106781 2.446 157.133362 3.28 173.515182 0.651 201.03833 1.16 221.044662 3.354 229.033554 1.513 248.979691 0.592 249.03981 100.0 250.046616 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010150904 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150904 SCANS=21180 55.054062 1.287 56.049267 3.554 67.054245 0.739 70.064827 1.556 82.064972 1.291 83.072731 2.086 84.080421 100.0 84.086418 2.701 84.089294 2.044 84.092178 1.105 93.069603 1.472 95.08522 4.879 96.080528 2.085 97.100761 1.808 98.096107 2.814 105.06955 0.89 110.096077 7.624 112.111755 11.27 122.096169 16.827 123.080124 0.946 126.091087 3.448 128.106796 1.427 137.107147 3.539 138.114944 1.17 139.098862 1.856 139.122726 10.419 140.10675 18.568001 157.133377 6.552 173.516022 0.964 173.529419 1.306 173.534332 0.732 249.039841 98.334 250.047882 1.41 266.067139 1.107 375.944885 2.704 532.071838 0.969 END IONS BEGIN IONS TITLE=CCMSLIB00010150905 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150905 SCANS=21181 56.049438 1.275 70.065109 1.268 82.064949 1.4 83.072739 2.093 84.080437 100.0 84.08638 2.089 84.089256 2.002 95.085228 4.01 96.080513 1.851 97.100967 2.036 98.096123 3.192 110.096077 7.27 112.111816 17.429001 122.096184 17.364 126.090927 4.208 128.106369 1.774 137.106903 4.254 138.115128 1.66 139.098831 3.559 139.122681 6.87 140.106781 40.077 157.133514 6.233 173.516617 1.679 173.521591 2.55 173.534409 1.264 249.039841 56.723 266.065247 1.31 375.945648 1.919 387.155731 1.334 514.060852 3.209 532.071533 12.68 END IONS BEGIN IONS TITLE=CCMSLIB00010150906 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150906 SCANS=21182 55.053989 1.78 56.049259 8.556 67.053925 1.976 70.064812 1.366 79.053978 0.787 80.049133 1.066 82.064789 1.622 84.080414 60.011002 84.08638 1.459 84.089233 1.24 93.069572 1.421 94.064819 1.129 95.085167 2.193 96.080345 1.033 98.095955 0.885 105.069633 0.681 110.096115 5.108 122.096123 6.362 126.091141 0.678 139.122696 1.819 140.106781 2.446 157.133362 3.28 201.03833 1.16 221.044861 3.354 229.033554 1.513 248.979691 0.592 249.039825 100.0 250.046616 0.885 END IONS BEGIN IONS TITLE=CCMSLIB00010150907 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150907 SCANS=21183 55.054062 1.287 56.049267 3.554 67.054245 0.739 70.064827 1.556 82.064972 1.291 83.072731 2.086 84.080429 100.0 84.086418 2.701 84.089294 2.044 84.092178 1.105 93.069603 1.472 95.08522 4.879 96.080528 2.085 97.100761 1.808 98.09613 2.814 105.06955 0.89 110.096123 7.624 112.111763 11.27 122.096184 16.827 123.080124 0.946 126.091087 3.448 128.106796 1.427 137.107147 3.539 138.114944 1.17 139.098862 1.856 139.122742 10.419 140.106766 18.568001 157.133408 6.552 173.516022 0.964 173.534332 0.732 249.039871 98.334 250.047882 1.41 266.067139 1.107 375.944885 2.704 532.071838 0.969 END IONS BEGIN IONS TITLE=CCMSLIB00010150908 PEPMASS=532.07 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=MCE-DRUG NAME=Cobimetinib (racemate) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(c1ccc(F)c(F)c1Nc1c(F)cc(I)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150908 SCANS=21184 56.049438 1.275 70.065109 1.268 82.064949 1.4 83.072739 2.093 84.080414 100.0 84.08638 2.089 84.089256 2.002 95.085228 4.01 96.080513 1.851 97.100967 2.036 98.096123 3.192 110.096077 7.27 112.111794 17.429001 122.096161 17.364 126.090927 4.208 128.106369 1.774 137.106903 4.254 138.115128 1.66 139.098831 3.559 139.122681 6.87 140.106766 40.077 157.133392 6.233 173.516617 1.679 173.534409 1.264 249.039825 56.723 266.065247 1.31 375.945648 1.919 387.155731 1.334 514.060852 3.209 532.07135 12.68 END IONS BEGIN IONS TITLE=CCMSLIB00010150909 PEPMASS=580.11 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=MCE-DRUG NAME=Danicopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2 INCHI=InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 INCHIAUX=PIBARDGJJAGJAJ-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150909 SCANS=21185 40.01503 0.788 40.017105 0.564 43.017895 28.275999 51.022926 0.424 53.038612 0.744 68.049408 4.133 75.02285 0.601 77.038544 0.437 80.04937 18.902 80.051468 0.37 88.055641 17.749001 91.054176 0.805 93.044579 0.49 95.049095 1.394 101.038567 0.322 105.044662 0.269 108.043961 0.482 112.0392 0.284 115.054199 0.484 116.049423 0.268 119.049095 1.188 127.041573 0.569 128.049423 8.768 129.044662 1.585 140.049469 0.243 142.065216 0.309 146.060013 1.321 149.703262 0.321 149.708664 0.285 149.710648 0.491 149.714218 1.354 149.716568 1.241 149.719406 1.147 149.721817 0.357 149.728333 0.346 154.052643 0.243 155.060349 2.546 156.045029 0.792 168.068329 0.399 169.076111 1.486 172.97084 3.334 173.515152 0.539 173.51973 0.992 173.521637 0.628 173.524033 1.188 173.526917 0.463 173.533585 0.61 173.954956 0.636 180.055588 0.337 182.071426 0.442 184.970978 2.262 194.071396 0.299 195.079239 0.351 196.08696 10.261 198.949966 0.688 208.087555 1.053 211.098358 0.583 212.965622 0.882 214.097733 0.523 223.097946 100.0 223.14859 0.734 237.113525 1.294 253.108383 2.183 265.108398 43.973 265.133667 0.735 266.11673 0.752 270.003784 4.698 288.014435 0.907 293.103851 1.52 297.998657 10.359 360.144989 39.758999 360.184631 0.619 380.151794 1.118 580.108154 2.84 END IONS BEGIN IONS TITLE=CCMSLIB00010150910 PEPMASS=580.11 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=MCE-DRUG NAME=Danicopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2 INCHI=InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 INCHIAUX=PIBARDGJJAGJAJ-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150910 SCANS=21186 40.01503 0.788 40.017105 0.564 43.017796 4.001 53.03862 0.529 68.049309 3.426 80.049309 15.111 88.055519 10.642 93.044579 0.49 108.043961 0.482 156.045029 0.792 172.97084 3.334 173.515152 0.539 173.519089 0.992 173.52565 1.101 173.533585 0.61 184.970978 2.262 196.086792 2.274 198.949966 0.688 208.087555 1.053 211.098358 0.583 212.965622 0.882 223.097855 100.0 223.14859 0.734 237.113358 1.294 253.108368 2.183 265.108368 43.973 265.133667 0.735 266.11673 0.752 270.003693 4.698 288.014435 0.907 293.103851 1.52 297.998566 10.359 360.144989 39.758999 360.184631 0.619 380.151794 1.118 580.108154 2.84 END IONS BEGIN IONS TITLE=CCMSLIB00010150911 PEPMASS=580.11 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=MCE-DRUG NAME=Danicopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2 INCHI=InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 INCHIAUX=PIBARDGJJAGJAJ-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150911 SCANS=21187 43.017796 4.001 53.03862 0.529 68.049286 3.426 80.049232 14.678 88.05545 10.642 93.044579 0.49 108.043961 0.482 172.970886 3.334 173.515152 0.539 173.533585 0.61 184.970978 2.262 196.086792 2.274 198.949966 0.688 211.098358 0.583 212.966263 0.772 223.097839 100.0 223.14859 0.734 237.113358 1.294 253.108627 2.183 265.108459 12.961 266.11673 0.752 293.103851 1.134 360.145142 1.157 END IONS BEGIN IONS TITLE=CCMSLIB00010150912 PEPMASS=580.11 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=MCE-DRUG NAME=Danicopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2 INCHI=InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 INCHIAUX=PIBARDGJJAGJAJ-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150912 SCANS=21188 40.01503 1.792 40.017105 1.282 68.049446 1.49 80.049385 34.363998 88.055626 17.247999 156.045029 1.8 172.970749 4.551 173.52565 2.503 184.970993 3.375 208.087555 2.394 212.965057 2.005 223.098053 14.84 253.108093 4.756 265.108337 100.0 265.133667 1.673 270.003754 10.683 288.014435 2.064 293.103851 3.456 297.998627 23.558001 360.144928 90.416 360.184631 1.408 END IONS BEGIN IONS TITLE=CCMSLIB00010150913 PEPMASS=580.11 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=MCE-DRUG NAME=Danicopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2 INCHI=InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 INCHIAUX=PIBARDGJJAGJAJ-NQIIRXRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150913 SCANS=21189 80.049332 3.91 88.055443 4.056 173.519089 5.08 265.108246 11.551 270.00351 6.214 297.998444 36.953999 360.145081 100.0 380.151794 5.724 580.108154 14.545 END IONS BEGIN IONS TITLE=CCMSLIB00010150914 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150914 SCANS=21190 41.516079 0.082 41.768543 0.167 43.983822 0.189 45.987247 0.315 46.995071 0.168 50.015259 0.088 51.022865 0.637 53.038509 0.221 60.772709 0.084 60.986488 2.63 61.007393 0.091 61.010651 4.526 62.015141 0.166 63.022968 4.475 64.018211 0.136 65.038582 1.464 68.276176 0.177 68.28064 0.222 74.015144 0.338 75.022972 0.217 76.03083 0.133 77.038559 0.176 78.033699 2.06 78.997009 3.439 79.021225 0.465 79.041565 0.301 80.049339 0.245 86.015167 0.349 87.022964 3.649 88.018234 0.449 88.030823 0.231 89.038605 4.566 90.033829 0.204 90.046539 0.17 90.979309 0.099 91.054237 0.324 92.049316 0.63 95.049103 0.474 96.037476 0.165 96.044273 4.425 97.007576 2.043 98.015175 0.606 99.023003 0.279 100.030807 0.129 102.046516 0.168 104.049355 0.531 104.958488 0.087 105.044693 0.618 106.99192 0.551 108.989807 0.114 110.015167 0.432 110.059975 1.268 111.02298 1.664 112.018227 0.186 113.038635 5.73 114.03392 0.827 114.046555 0.326 115.054276 2.093 116.0495 0.882 117.048454 0.143 117.057274 2.576 118.06517 0.36 119.060257 0.187 119.999596 0.084 120.989906 0.081 122.015182 0.465 122.969116 0.111 123.005447 0.317 123.023003 0.263 123.976959 0.332 124.030746 0.103 125.002518 0.705 125.038765 0.104 126.04657 0.135 128.049484 1.336 129.057327 1.117 130.065353 0.192 132.057114 0.242 134.015182 0.335 134.060028 0.641 135.022995 0.977 136.018265 0.15 137.038681 0.614 138.03389 0.148 138.046555 0.657 139.000473 2.095 139.048111 0.098 139.054337 16.716999 139.056763 0.198 139.060486 0.088 140.047241 0.093 140.049591 10.452 140.062149 1.203 141.016113 0.418 141.057419 0.332 141.987564 0.951 142.065155 2.869 142.078217 0.129 143.072891 0.424 145.064957 0.099 146.015213 0.346 146.059982 0.28 146.071869 0.135 147.010406 0.096 147.023071 0.086 148.030884 0.149 149.038727 0.192 149.712723 0.124 149.715317 0.354 149.718216 0.258 150.046524 0.776 151.97197 0.1 152.049591 0.157 152.062134 0.135 154.065109 1.308 155.060349 0.355 156.055756 0.14 157.011047 6.988 157.06366 0.283 158.060196 0.086 159.023041 0.162 160.018387 0.076 160.030991 0.098 160.076294 0.167 161.038696 1.397 162.033966 0.154 162.046524 0.49 163.054352 2.415 164.049637 0.965 164.062241 0.346 165.044907 0.09 165.05751 0.306 165.070053 0.552 166.052521 0.105 166.054565 0.086 166.056915 0.215 166.06218 0.358 166.065323 32.678001 166.068542 0.384 166.073517 0.227 166.075745 0.079 166.995544 1.852 167.0401 0.268 167.049515 0.083 167.06073 0.893 167.065781 0.31 167.073135 52.597 167.081543 0.32 167.085129 0.911 167.09874 0.29 167.10672 0.339 168.06842 3.263 168.081009 0.102 169.064957 0.326 169.076263 4.311 169.093063 0.146 170.060257 0.173 173.038818 0.146 173.521393 0.076 173.523804 0.198 173.526382 0.172 174.046661 2.033 175.041916 0.735 175.05452 0.476 176.049789 0.138 176.062302 0.89 177.05751 0.552 178.06543 0.353 179.060471 0.566 179.074387 0.281 184.030899 0.086 184.075668 0.239 185.00618 0.893 185.038788 4.196 185.059906 0.095 186.034027 0.676 186.046585 2.829 187.041809 0.446 187.049332 0.081 187.054382 8.853 188.049637 3.307 188.06221 1.236 189.044998 0.154 189.057449 1.075 189.070038 4.915 190.041229 0.083 190.065277 3.816 190.077881 0.11 191.060562 0.105 191.073105 1.413 192.057266 0.109 192.065735 0.162 192.068329 0.27 192.081085 0.361 193.065033 0.504 193.076294 0.401 194.060257 0.384 194.071716 0.256 194.990494 9.132 197.038467 0.078 198.046524 0.359 199.041885 0.386 200.04982 0.084 200.062286 0.359 201.057556 1.165 201.070282 0.246 202.052811 0.108 202.065353 0.856 203.060562 0.368 203.073196 0.735 204.055756 0.134 204.068619 0.09 204.081253 1.4 205.076492 0.486 206.072021 1.016 207.06813 0.103 207.079559 1.178 211.041962 0.105 212.049713 1.133 213.001251 0.727 213.044922 0.125 213.057556 0.76 214.053024 0.156 214.059067 0.088 214.065384 4.72 215.060684 0.801 215.073242 2.444 216.068527 1.576 216.081131 8.08 217.064453 0.179 217.076416 2.125 217.089005 12.738 217.113892 0.17 218.060379 0.279 218.071762 0.124 218.084091 4.695 218.097137 2.656 219.055496 0.097 219.092163 4.78 220.076035 0.268 225.057495 0.114 226.052902 0.199 226.065506 0.347 227.06073 0.44 227.07341 0.752 228.068481 0.705 228.081177 1.541 229.076508 3.627 230.071487 0.184 230.084457 1.714 231.081009 0.43 232.086792 0.243 233.095963 0.241 235.087112 0.134 238.052734 0.211 239.060669 0.578 240.068527 0.122 241.076462 0.839 242.07251 0.202 242.078705 0.152 242.084244 14.958 243.080063 0.941 243.086227 0.489 243.092163 32.131001 243.106476 0.167 244.087433 3.759 244.099869 15.728 245.095215 2.311 245.107285 4.715 246.10318 3.985 253.063904 0.078 254.071548 0.611 255.080002 0.532 256.087494 4.551 257.095398 1.302 258.091522 0.241 271.098785 1.101 272.10675 1.083 273.043671 0.769 273.058655 0.417 273.114075 100.0 273.169525 0.63 273.183533 0.689 273.202942 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010150915 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150915 SCANS=21191 41.769016 0.167 51.022854 0.637 53.038509 0.221 61.010521 0.399 65.038445 0.711 68.276176 0.177 68.28064 0.222 77.038559 0.176 78.033669 2.06 78.996857 0.53 79.041565 0.301 80.049339 0.245 89.038437 0.346 91.054138 0.324 92.049316 0.63 95.048973 0.474 96.037476 0.165 96.04425 4.425 97.007446 1.189 104.049355 0.531 105.044693 0.618 106.99192 0.551 110.059975 1.268 115.054153 2.093 116.049438 0.882 117.048454 0.143 117.057236 2.576 118.06517 0.36 119.060257 0.187 123.005325 0.317 125.002518 0.705 128.049438 1.336 129.057281 1.117 130.065353 0.192 134.060028 0.641 139.000519 1.223 139.054398 0.506 140.049637 0.486 140.062286 0.191 141.016083 0.418 141.057343 0.332 142.065155 2.869 142.078217 0.129 143.072891 0.424 146.059982 0.28 146.071869 0.135 154.065109 1.308 155.060349 0.355 156.055756 0.14 157.011093 4.172 157.06366 0.283 160.076294 0.167 166.065353 12.007 166.995697 1.852 167.0401 0.268 167.073135 50.147999 167.085541 0.911 167.09874 0.29 167.10672 0.339 168.068451 2.923 169.076279 4.311 169.093063 0.146 173.526962 0.172 178.065598 0.353 179.060471 0.566 179.074387 0.281 184.075668 0.239 185.006241 0.893 189.07048 0.178 191.07309 0.377 192.065735 0.162 192.081146 0.361 193.076294 0.401 194.071716 0.256 194.990494 9.132 201.070419 0.246 202.065582 0.136 203.073135 0.735 204.081284 1.4 205.076645 0.486 206.072021 1.016 207.079559 1.178 213.001251 0.727 216.081223 0.894 217.064697 0.179 217.089172 8.849 217.113892 0.17 218.083374 1.375 218.097977 1.455 219.092331 4.78 227.073959 0.335 228.081451 1.541 229.076859 3.627 230.084457 1.714 231.081009 0.43 232.086792 0.243 233.095963 0.241 242.084686 1.146 243.092453 25.552999 244.099915 12.947 245.106461 3.485 246.103378 3.985 255.080154 0.532 256.087677 4.551 257.095398 1.302 258.091522 0.241 271.098785 1.101 272.10675 1.083 273.043671 0.769 273.058655 0.417 273.114075 100.0 273.169525 0.63 273.183533 0.689 273.202942 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010150916 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150916 SCANS=21192 41.769016 0.333 51.022854 1.27 53.038509 0.441 61.010521 0.796 65.038445 1.417 77.038559 0.352 78.033669 4.107 78.996857 1.057 79.041565 0.6 80.049339 0.488 89.038437 0.69 91.054138 0.645 92.049316 1.256 95.048973 0.946 96.037476 0.33 96.04425 8.824 97.007446 2.37 104.049355 1.059 105.044693 1.233 106.99192 1.099 110.059975 2.528 115.054153 4.174 116.049438 1.758 117.048454 0.285 117.057236 5.136 118.06517 0.718 119.060257 0.372 123.005325 0.632 125.002518 1.406 128.049438 2.664 129.057281 2.228 130.065353 0.382 134.060028 1.278 139.000519 2.44 139.054398 1.01 140.049637 0.97 140.062286 0.381 141.016083 0.834 141.057343 0.662 142.065155 5.72 142.078217 0.257 143.072891 0.845 146.059982 0.558 146.071869 0.269 154.065109 2.608 155.060349 0.708 156.055756 0.278 157.011093 8.318 157.06366 0.565 160.076294 0.333 166.065353 23.941999 166.995697 3.692 167.0401 0.534 167.073135 100.0 167.085541 1.817 167.09874 0.578 167.10672 0.676 168.068451 5.828 169.076279 8.597 169.093063 0.292 178.065598 0.704 179.060471 1.128 179.074387 0.56 184.075668 0.477 185.006287 1.78 189.07048 0.355 191.07309 0.753 192.065735 0.323 192.081146 0.72 193.076294 0.8 194.071716 0.51 201.070419 0.49 202.065582 0.272 203.073135 1.466 204.081284 2.792 205.076645 0.97 206.072021 2.027 207.079559 2.35 216.081223 1.783 217.064697 0.356 217.089172 17.645 217.113892 0.339 218.083374 2.742 218.097977 2.902 219.092331 9.532 227.073959 0.669 228.081451 3.073 229.076859 7.233 230.084457 3.417 231.081009 0.857 232.086792 0.484 233.095963 0.48 242.084686 2.285 243.092453 50.953999 244.099915 25.816999 245.106369 6.949 246.103378 7.946 255.080154 1.062 256.087677 9.076 257.095398 2.596 258.091522 0.48 271.098785 2.195 272.10675 2.161 273.114594 15.509 END IONS BEGIN IONS TITLE=CCMSLIB00010150917 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150917 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150917 SCANS=21193 68.276176 0.177 68.28064 0.222 166.995682 0.562 167.073395 0.201 173.526962 0.172 185.006104 0.31 194.990494 9.132 213.001251 0.727 245.107635 0.242 273.043671 0.769 273.058655 0.417 273.114044 100.0 273.169525 0.63 273.183533 0.689 273.202942 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010150918 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150918 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150918 SCANS=21194 41.767097 0.285 41.769016 0.338 51.02285 0.947 53.038467 0.407 61.010521 0.473 65.038452 1.439 77.038559 0.357 78.033684 4.017 78.996826 0.767 79.041496 0.515 80.049477 0.495 89.038483 0.701 91.054237 0.526 92.049286 1.2 95.04892 0.961 96.037476 0.335 96.044243 8.748 97.007423 0.916 104.049423 0.844 105.044716 1.252 106.991882 0.969 110.060005 2.408 115.054146 4.178 116.049431 1.661 117.048454 0.289 117.057251 5.215 118.065079 0.703 119.060387 0.365 123.00531 0.642 125.002625 0.494 128.0495 2.544 129.05722 2.263 130.065796 0.355 134.060089 1.16 139.000519 2.218 139.054352 1.026 140.049576 0.925 140.062286 0.387 141.01593 0.627 141.05748 0.672 142.06517 5.809 142.078217 0.26 143.072891 0.602 146.059906 0.567 146.071869 0.273 154.065201 2.059 155.060333 0.719 156.055756 0.283 157.011078 4.44 157.063919 0.503 160.076294 0.338 166.065369 22.115999 166.995667 2.724 167.073151 100.0 167.085541 1.845 167.09874 0.587 167.106705 0.663 168.068466 5.8 169.076309 8.166 169.093063 0.296 178.065567 0.715 179.060211 0.923 179.07402 0.569 184.075378 0.323 185.006378 0.804 189.07048 0.36 191.073257 0.727 192.065735 0.328 192.08107 0.731 193.076385 0.807 194.071762 0.518 201.070419 0.498 202.065582 0.276 203.073166 1.488 204.081192 2.835 205.076523 0.985 206.072083 1.956 207.07962 2.386 216.081238 1.81 217.064697 0.362 217.089172 17.917999 217.114029 0.326 218.083191 2.459 218.09787 2.946 219.092316 9.679 227.073532 0.663 228.081467 3.12 229.076859 7.281 230.084503 3.47 231.081421 0.871 232.087204 0.491 233.095963 0.488 242.084488 2.32 243.092453 51.743 244.09996 26.216999 245.106339 7.056 246.103409 8.069 255.080215 0.881 256.087708 9.216 257.095459 2.637 258.091522 0.487 271.098877 2.229 272.106659 2.194 273.114594 15.749 END IONS BEGIN IONS TITLE=CCMSLIB00010150919 PEPMASS=273.113 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=MCE-DRUG NAME=396129-53-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1 INCHI=InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21) INCHIAUX=IBCXZJCWDGCXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150919 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150919 SCANS=21195 68.276176 0.177 68.28064 0.222 166.995667 0.522 167.073395 0.201 194.990509 6.697 213.001282 0.435 245.107635 0.242 273.043671 0.769 273.058655 0.417 273.114014 100.0 273.169525 0.63 273.183533 0.689 273.202942 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010150920 PEPMASS=308.197 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=MCE-DRUG NAME=m344 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20) INCHIAUX=MXWDSZWTBOCWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150920 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150920 SCANS=21196 41.038673 0.121 42.033901 10.797 44.049561 0.229 50.015167 0.192 51.022991 2.547 52.030815 0.635 53.038639 2.573 54.03389 0.191 55.017937 0.082 55.04171 0.092 55.054127 0.724 63.022945 0.41 64.030853 0.046 65.038605 4.569 66.033875 0.053 66.046448 0.07 67.054245 0.186 68.049477 0.114 74.930634 0.106 76.030815 0.071 77.038582 4.886 78.033852 0.126 78.046417 3.424 79.021072 0.299 79.041664 0.765 79.054207 10.611 79.056297 0.165 80.049461 1.414 81.033524 0.17 81.057312 0.449 89.038696 0.044 90.033852 0.378 91.054237 10.962 91.057098 0.186 92.049484 1.073 92.062057 2.543 93.057335 0.721 93.06987 2.502 94.065147 0.546 95.049164 20.299 95.051949 0.253 95.055847 0.046 96.044395 0.234 96.080772 0.045 102.046402 0.09 103.054222 2.152 104.045326 0.057 104.0495 11.11 104.053337 0.096 105.033592 0.048 105.044785 3.017 105.057312 10.976 105.061127 0.125 106.065147 0.283 107.072876 0.637 109.064812 0.162 110.060059 0.723 117.05735 0.211 118.065147 2.354 119.07299 1.089 120.080765 7.185 120.082954 0.097 120.089256 0.117 122.096359 0.638 132.044479 0.067 138.091522 0.061 143.117981 0.09 148.039474 0.152 148.047501 0.3 148.054001 0.057 148.060562 0.098 148.063629 0.087 148.068634 0.603 148.075668 100.0 148.078262 1.4 148.081833 0.7 148.084732 0.249 148.088837 0.099 148.092621 0.088 148.094772 0.066 148.097549 0.574 148.103348 0.579 148.106323 0.044 148.111298 0.228 148.119064 0.136 149.079086 0.231 149.715042 0.114 149.718079 0.087 173.521713 0.111 173.527237 0.138 308.197754 2.029 END IONS BEGIN IONS TITLE=CCMSLIB00010150921 PEPMASS=308.197 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=MCE-DRUG NAME=m344 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20) INCHIAUX=MXWDSZWTBOCWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150921 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150921 SCANS=21197 42.033791 3.821 53.038559 0.13 55.054115 0.955 65.038658 0.121 74.930634 0.14 77.038422 0.414 79.021072 0.395 79.054031 3.317 80.049301 0.441 91.054085 1.591 92.04924 0.261 92.06192 0.41 93.06971 1.304 94.065239 0.123 95.048996 0.708 103.054108 0.784 104.049454 0.275 105.057213 2.313 107.072815 0.841 110.059998 0.231 118.064941 0.7 119.072762 0.203 120.080681 8.646 120.089256 0.155 122.096329 0.843 143.118073 0.118 148.039474 0.2 148.047501 0.395 148.075668 100.0 148.097549 0.757 148.103348 0.764 148.111298 0.301 148.119064 0.18 149.079132 0.304 173.521713 0.146 173.527237 0.182 308.197754 2.678 END IONS BEGIN IONS TITLE=CCMSLIB00010150922 PEPMASS=308.197 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=MCE-DRUG NAME=m344 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20) INCHIAUX=MXWDSZWTBOCWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150922 SCANS=21198 42.033791 5.739 53.038559 0.196 55.054115 1.434 65.038658 0.182 74.930634 0.21 77.038422 0.621 79.021133 0.293 79.054031 4.983 80.049301 0.662 91.054085 2.389 92.04924 0.392 92.06192 0.616 93.06971 1.959 94.065239 0.185 95.048996 1.063 103.054108 1.178 104.049454 0.413 105.057213 3.474 107.072815 1.263 110.059998 0.347 118.064941 1.051 119.072762 0.304 120.080681 12.986 120.089256 0.232 122.096329 1.266 148.047501 0.594 148.075684 100.0 148.097519 0.716 148.103241 0.763 148.110992 0.272 148.118912 0.18 149.079132 0.457 173.521713 0.219 END IONS BEGIN IONS TITLE=CCMSLIB00010150923 PEPMASS=308.197 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=MCE-DRUG NAME=m344 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20) INCHIAUX=MXWDSZWTBOCWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150923 SCANS=21199 79.021019 0.319 122.096275 0.422 143.118073 0.126 148.075668 100.0 148.09758 0.791 148.1035 0.792 148.111481 0.276 148.118515 0.152 149.079147 0.127 173.526398 0.145 308.197845 2.844 END IONS BEGIN IONS TITLE=CCMSLIB00010150924 PEPMASS=308.197 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=MCE-DRUG NAME=m344 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 INCHI=InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20) INCHIAUX=MXWDSZWTBOCWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150924 SCANS=21200 79.02108 0.395 122.096382 0.402 148.039474 0.2 148.075653 100.0 148.097549 0.757 148.103271 0.764 148.111313 0.301 148.119614 0.18 149.079102 0.184 173.527863 0.182 308.196838 0.253 END IONS BEGIN IONS TITLE=CCMSLIB00010150925 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150925 SCANS=21201 41.02615 0.03 41.038902 0.056 42.033939 0.316 43.054413 0.078 44.04966 0.087 45.044872 0.084 50.01516 0.216 51.022987 3.156 52.01823 0.28 53.002369 0.281 53.038723 0.162 53.36235 0.168 53.365692 0.151 54.033863 0.05 55.029137 0.047 55.054363 3.253 56.049587 11.518 56.052193 0.2 57.070007 0.307 58.028835 0.046 58.065243 0.09 60.044476 0.123 62.990147 0.098 64.018204 0.06 65.026024 0.364 65.038658 0.137 66.033829 0.164 67.041656 0.184 67.054329 1.664 68.049484 0.706 69.057396 0.137 69.069992 0.394 70.065338 0.101 71.029343 0.302 74.02375 1.028 75.010361 0.09 76.018173 6.695 76.020699 0.067 77.013428 0.051 77.026009 0.256 78.033829 7.002 78.035912 0.116 79.041817 0.078 79.054382 0.453 80.036964 0.158 80.049522 0.104 81.070023 1.561 82.065262 0.612 83.085861 0.222 84.077736 0.036 84.080856 45.280998 84.083076 0.13 84.085861 0.78 84.090118 0.419 84.092682 0.387 84.096313 0.144 84.102821 0.046 85.045189 0.058 87.055458 0.05 91.041641 0.03 91.054558 0.195 92.036911 0.313 92.049667 0.078 93.044739 0.814 93.063301 0.051 93.070068 1.386 94.028755 0.533 94.065193 0.078 95.078819 0.059 95.085724 1.439 96.044411 1.061 97.10141 0.049 99.019135 0.169 103.029091 3.778 104.036896 0.142 104.050331 0.048 105.044762 6.2 105.048477 0.056 105.070107 0.257 106.052643 0.198 106.065483 0.117 107.036804 0.479 107.06041 0.132 107.072777 0.073 107.085762 2.993 108.044502 0.153 109.052696 0.052 109.10154 0.181 110.060196 0.142 111.055313 0.282 112.055977 0.451 117.044662 0.057 119.060379 0.1 119.08593 0.178 120.055717 0.45 121.037132 0.031 121.039665 2.827 121.041801 0.036 121.076256 0.107 121.101456 1.038 122.060303 0.748 123.055336 0.051 124.075554 0.051 126.071648 0.49 126.127838 1.144 127.03833 0.084 128.048309 0.55 128.052551 0.281 128.070648 100.0 128.072891 0.045 128.07608 0.033 128.079117 2.013 128.088211 0.693 128.093018 0.846 128.09935 0.338 128.105804 0.195 129.044754 0.042 129.073883 0.157 130.066681 0.161 131.086029 0.111 132.025711 0.087 132.032303 0.253 132.04985 0.169 132.052994 0.31 132.055756 40.436001 132.058014 0.061 132.061096 0.192 132.063293 0.072 132.074524 0.29 132.079193 0.315 132.085754 0.086 132.092484 0.056 133.039703 0.035 133.063599 0.965 133.101501 0.066 134.071335 0.124 135.042755 0.072 135.055542 0.636 135.117172 0.479 136.076553 0.062 140.025482 0.069 140.050903 9.665 140.06044 0.097 141.058456 0.245 142.039932 0.055 142.066605 2.875 143.086334 0.046 144.055573 0.061 145.039749 0.064 145.101532 0.114 147.055954 0.055 147.066986 0.182 147.078964 0.031 147.117249 0.058 148.050781 0.351 148.063049 0.051 148.074814 0.195 148.087234 0.075 149.054276 0.294 149.059296 0.249 149.075241 0.084 149.082397 49.219002 149.084839 0.181 149.08934 0.082 149.104874 0.352 149.110413 0.416 149.118713 0.133 149.127426 0.098 149.133087 0.157 149.702103 0.03 149.710938 0.068 149.713242 0.101 149.716141 0.162 149.719238 0.105 149.721512 0.031 149.725357 0.051 150.066452 6.718 150.088242 0.072 151.050507 0.058 154.06662 5.914 155.074234 0.114 156.055664 0.056 156.082077 0.227 157.101654 0.055 159.117111 0.172 160.050629 0.16 160.063065 0.054 160.074448 0.031 161.035126 0.063 161.058533 0.149 161.132935 0.385 162.066422 0.031 163.14856 2.325 166.066757 0.129 168.082138 0.153 170.117935 4.422 171.117126 0.133 172.050766 0.228 173.082748 0.134 173.132904 0.079 173.518829 0.092 173.522034 0.119 173.524918 0.128 173.530273 0.092 173.535385 0.054 176.082397 0.307 177.077637 0.137 178.061737 0.151 179.069931 0.128 180.08252 0.186 185.133514 0.068 187.061905 0.079 187.148773 0.053 188.038483 0.48 188.045609 0.046 188.069901 0.336 189.053741 0.087 189.077988 0.067 192.079163 0.077 194.097656 0.158 196.030655 0.274 197.038528 0.308 198.054214 0.089 199.061752 0.197 199.148575 0.056 200.069824 0.281 201.077866 0.22 204.077408 0.151 205.073227 0.078 206.056488 0.05 207.064545 0.177 208.11467 0.107 210.129456 0.162 211.019058 0.044 211.054184 0.354 212.048492 0.065 215.033203 0.046 215.056885 0.941 216.064957 1.459 217.072815 1.385 218.043762 0.047 225.163895 0.049 227.181061 0.067 231.06192 0.055 231.088333 1.569 232.096237 0.234 233.067612 2.517 234.129913 0.045 247.084793 0.055 248.056656 0.051 248.091263 0.246 248.144714 0.083 256.20694 0.07 267.043976 0.1 278.047913 0.073 279.055389 5.553 279.081543 0.066 281.034821 0.09 284.202362 0.118 296.058197 1.108 304.166138 0.066 304.207977 3.571 310.998718 0.117 311.081909 14.976 312.085571 0.058 331.218506 0.39 332.203583 0.061 394.158661 0.059 438.146332 0.362 480.114471 0.067 480.194153 1.631 480.278839 8.823 481.284729 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010150926 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150926 SCANS=21202 41.038902 0.056 42.034042 0.246 43.054413 0.078 44.04966 0.087 45.044903 0.084 51.023193 0.102 53.002369 0.281 53.038784 0.162 53.36235 0.168 53.365692 0.151 55.054386 3.253 56.049618 11.518 56.052193 0.2 57.070026 0.307 58.028835 0.046 58.065243 0.09 60.044476 0.123 62.990147 0.098 65.038696 0.137 67.054359 1.664 68.049797 0.063 69.057495 0.091 69.069992 0.394 70.065338 0.101 71.029343 0.302 74.023804 1.028 76.018486 0.059 78.034019 0.449 79.041916 0.078 79.054398 0.453 80.037033 0.158 80.049568 0.104 81.07003 1.561 82.065292 0.612 83.085861 0.222 84.080872 45.280998 84.085861 0.78 84.090118 0.419 84.092682 0.387 84.096313 0.144 84.102821 0.046 85.045189 0.058 87.055458 0.05 91.054558 0.195 92.049667 0.078 93.063301 0.051 93.070068 1.386 94.065254 0.078 95.078819 0.059 95.085732 1.439 96.044609 0.238 97.10141 0.049 99.019203 0.169 103.029686 0.133 104.050331 0.048 105.044975 1.594 105.070107 0.257 106.052971 0.054 106.065483 0.117 107.036835 0.479 107.060493 0.082 107.072777 0.073 107.08577 2.993 108.044502 0.153 109.052696 0.052 109.10154 0.181 110.060196 0.142 112.056 0.451 119.08593 0.178 120.056068 0.114 121.040131 0.116 121.076416 0.107 121.101463 1.038 122.060341 0.748 124.075554 0.051 126.071648 0.49 126.127838 1.144 127.03833 0.084 128.048309 0.55 128.052551 0.281 128.070648 100.0 128.079117 2.013 128.088211 0.693 128.093018 0.846 128.09935 0.338 128.105804 0.195 129.073883 0.157 130.066681 0.161 131.086029 0.111 132.025711 0.087 132.032303 0.253 132.055908 40.436001 132.074524 0.29 132.079193 0.315 132.085754 0.086 132.092484 0.056 133.063721 0.965 133.101501 0.066 134.071411 0.124 135.055618 0.636 135.117172 0.479 136.076553 0.062 140.025482 0.069 140.050919 9.665 140.06044 0.097 141.058456 0.245 142.06662 2.875 143.086334 0.046 145.101532 0.114 147.055954 0.055 147.066986 0.182 147.117249 0.058 148.050964 0.351 148.063049 0.051 148.07489 0.195 148.087433 0.075 149.054276 0.294 149.060028 0.249 149.082458 49.219002 149.104874 0.352 149.110413 0.416 149.118713 0.133 149.127426 0.098 149.133087 0.157 150.066544 6.718 150.088242 0.072 151.050629 0.058 154.06665 5.914 155.07428 0.114 156.082077 0.227 157.101654 0.055 159.117111 0.172 160.063065 0.054 161.035126 0.063 161.058548 0.149 161.13298 0.385 163.148575 2.325 166.066757 0.129 168.082138 0.153 170.117935 4.422 171.117126 0.133 172.051254 0.06 173.082748 0.134 173.132904 0.079 173.518829 0.092 173.52124 0.119 173.525101 0.128 173.530273 0.092 173.535385 0.054 176.082489 0.307 177.077744 0.137 178.06189 0.151 179.069931 0.128 180.08252 0.186 185.133514 0.068 187.062057 0.079 187.148773 0.053 188.038559 0.48 188.070007 0.336 189.053741 0.087 189.077988 0.067 192.079163 0.077 194.097656 0.158 196.030792 0.274 197.038589 0.308 198.054214 0.089 199.062149 0.197 199.148575 0.056 200.069992 0.281 201.077866 0.22 204.077515 0.151 205.073227 0.078 206.056488 0.05 207.064606 0.177 208.11467 0.107 210.129456 0.162 211.019058 0.044 211.054184 0.354 212.048203 0.065 215.033203 0.046 215.057159 0.941 216.065048 1.459 217.072906 1.385 218.043762 0.047 225.163895 0.049 227.181061 0.067 231.06192 0.055 231.088379 1.569 232.096313 0.234 233.067719 2.517 234.129913 0.045 247.084793 0.055 248.056656 0.051 248.091263 0.246 248.144714 0.083 256.20694 0.07 267.043976 0.1 278.047913 0.073 279.055481 5.553 279.081543 0.066 281.034821 0.09 284.202362 0.118 296.058228 1.108 304.166138 0.066 304.208069 3.571 310.998718 0.117 311.08197 14.976 312.085571 0.058 331.218506 0.39 332.203583 0.061 394.158661 0.059 438.146332 0.362 480.114471 0.067 480.194153 1.631 480.278839 8.823 481.284729 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010150927 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150927 SCANS=21203 41.038902 0.124 42.034046 0.544 43.054413 0.173 44.04966 0.191 45.044903 0.185 51.023193 0.225 53.002365 0.62 53.038784 0.359 55.054398 7.183 56.049629 25.437 56.05209 0.441 57.070045 0.679 58.028835 0.102 58.065285 0.198 60.044476 0.271 62.990147 0.216 65.038696 0.302 67.054375 3.675 68.049797 0.14 69.057495 0.202 69.070023 0.87 70.065193 0.224 71.029343 0.667 74.023819 2.271 76.018486 0.131 78.034012 0.991 79.041916 0.173 79.054398 1.0 80.037033 0.349 80.049568 0.229 81.070045 3.447 82.065323 1.352 83.085831 0.49 84.080925 100.0 84.085678 1.463 84.090187 0.909 84.092682 0.793 84.096436 0.318 84.102821 0.101 85.045189 0.129 87.055458 0.11 91.054558 0.432 92.049667 0.172 93.063301 0.113 93.070076 3.061 94.065254 0.172 95.078819 0.131 95.085754 3.178 96.044609 0.525 97.10141 0.108 99.019203 0.374 103.029686 0.294 104.050331 0.105 105.044983 3.52 105.070107 0.569 106.052971 0.119 106.065483 0.259 107.036835 1.058 107.060493 0.181 107.072777 0.162 107.085785 6.609 108.044502 0.338 109.052696 0.114 109.10154 0.4 110.060181 0.261 112.056 0.995 119.08593 0.393 120.056068 0.253 121.040131 0.256 121.076416 0.237 121.101517 2.291 122.060379 1.652 124.075554 0.113 126.071648 1.081 126.12809 0.826 127.03833 0.186 128.052338 0.622 128.070923 35.931999 128.093048 0.281 130.066635 0.356 131.086029 0.246 132.025711 0.191 132.032303 0.558 132.055954 89.301003 132.074539 0.64 132.079178 0.696 132.085831 0.189 132.092484 0.124 133.063782 2.131 133.101501 0.145 134.071411 0.273 135.055649 1.404 135.117218 1.059 136.076553 0.137 140.025482 0.151 140.050949 21.344999 141.058456 0.542 142.066635 6.348 143.086334 0.101 145.101532 0.252 147.055954 0.121 147.067047 0.402 147.117249 0.129 148.050964 0.776 148.063049 0.113 148.074814 0.43 148.087433 0.167 149.060135 0.549 149.082596 50.833 149.110291 0.382 149.133026 0.347 150.06662 14.837 151.050629 0.128 154.066681 13.06 155.07428 0.251 156.082245 0.501 157.101654 0.122 159.117096 0.38 160.063065 0.12 161.035126 0.139 161.058548 0.33 161.13298 0.851 163.148621 5.135 166.066757 0.285 168.082214 0.339 171.117126 0.294 172.051254 0.133 173.083176 0.296 173.132904 0.176 173.521454 0.25 176.082489 0.678 177.077744 0.302 178.06189 0.333 179.069931 0.283 180.08252 0.411 185.133514 0.149 187.062057 0.175 187.148773 0.116 188.038696 1.06 188.070007 0.742 189.053741 0.192 189.077988 0.148 192.079163 0.171 194.097839 0.35 196.030792 0.604 197.038589 0.681 198.054214 0.196 199.062149 0.434 199.148575 0.125 200.070068 0.62 201.077866 0.485 204.077515 0.333 205.073227 0.172 206.056488 0.11 207.064606 0.39 208.11467 0.236 210.129456 0.359 211.019058 0.097 211.054306 0.781 212.048203 0.144 215.033203 0.102 215.05719 2.078 216.065063 3.221 217.072937 3.059 218.043762 0.104 225.163895 0.108 227.181061 0.147 231.06192 0.121 231.088516 3.465 232.09642 0.465 233.06781 5.559 234.129913 0.098 247.084793 0.122 248.056656 0.112 248.091766 0.226 248.144714 0.184 256.20694 0.154 267.043457 0.148 278.048004 0.153 279.055603 12.264 281.034821 0.198 284.201935 0.179 296.058441 1.811 304.166168 0.102 304.208313 5.425 311.081787 3.385 331.219025 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010150928 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150928 SCANS=21204 53.36235 0.168 53.365692 0.151 56.049465 0.274 84.080696 7.901 84.086235 0.162 84.089783 0.102 84.092491 0.093 126.127747 1.144 128.048218 0.55 128.070557 100.0 128.079117 2.013 128.088074 0.693 128.092957 0.846 128.09935 0.338 128.105896 0.195 129.073883 0.157 132.05574 0.794 149.054108 0.075 149.082397 10.866 149.110336 0.089 150.066116 0.112 170.117935 4.422 173.521042 0.119 173.525101 0.128 304.208649 0.146 310.998718 0.117 311.082275 14.976 312.085571 0.058 394.158661 0.059 438.146332 0.362 480.114471 0.067 480.194153 1.631 480.279053 8.823 481.284729 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010150929 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150929 SCANS=21205 42.034035 0.157 53.002373 0.317 55.054356 2.704 56.049591 11.444 56.052387 0.214 57.069988 0.278 58.065197 0.155 67.054314 1.422 69.069855 0.158 70.065559 0.13 74.023773 0.815 78.034058 0.224 81.069954 0.79 82.065231 0.738 83.085953 0.132 84.080849 85.028 84.085938 1.584 84.090141 0.852 84.092735 0.785 84.096184 0.285 93.07003 0.301 95.085625 0.64 105.04496 0.717 107.085732 1.299 110.060211 0.288 121.101242 0.48 122.06028 0.863 126.127853 2.197 128.048523 0.478 128.052856 0.399 128.070755 89.263 128.088547 0.619 128.093155 0.789 128.099335 0.275 128.105591 0.151 130.066772 0.152 132.055832 60.244999 132.074509 0.458 132.079208 0.506 132.085663 0.163 133.063553 0.76 135.055481 0.298 135.117035 0.32 140.050827 9.22 140.06044 0.197 142.066544 2.081 147.066895 0.29 148.075043 0.2 149.054321 0.598 149.059906 0.398 149.082428 100.0 149.104874 0.716 149.110489 0.845 149.118713 0.27 149.127426 0.198 149.133194 0.183 150.066452 10.497 150.088242 0.147 154.066559 4.821 156.081772 0.245 159.117126 0.129 161.132965 0.502 163.148499 3.431 168.08194 0.135 173.08197 0.152 173.518829 0.186 173.530273 0.186 173.535385 0.11 188.03772 0.151 194.097137 0.12 200.069901 0.431 211.053925 0.313 215.057068 0.689 216.064972 0.849 217.072815 0.845 231.088226 2.606 232.096222 0.476 233.067551 2.757 248.091049 0.5 267.044312 0.203 278.047852 0.148 279.055328 6.174 279.081543 0.134 284.202637 0.239 296.058075 2.252 304.166138 0.135 304.207916 7.256 311.081421 16.862 331.218384 0.792 332.203583 0.124 480.27652 1.638 END IONS BEGIN IONS TITLE=CCMSLIB00010150930 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150930 SCANS=21206 41.038902 0.124 42.034046 0.544 43.054413 0.173 44.04966 0.191 45.044903 0.185 51.023193 0.225 53.002365 0.62 53.038784 0.359 55.054398 7.183 56.049637 25.437 56.05209 0.441 57.070045 0.679 58.028835 0.102 58.065285 0.198 60.044476 0.271 62.990147 0.216 65.038696 0.302 67.054375 3.675 68.049797 0.14 69.057495 0.202 69.070023 0.87 70.065193 0.224 71.029343 0.667 74.023819 2.271 76.018486 0.131 78.034012 0.991 79.041916 0.173 79.054398 1.0 80.037033 0.349 80.049568 0.229 81.070045 3.447 82.065323 1.352 83.085831 0.49 84.080933 100.0 84.085678 1.463 84.090187 0.909 84.092682 0.793 84.096436 0.318 84.102821 0.101 85.045189 0.129 87.055458 0.11 91.054558 0.432 92.049667 0.172 93.063301 0.113 93.070076 3.061 94.065254 0.172 95.078819 0.131 95.085754 3.178 96.044609 0.525 97.10141 0.108 99.019203 0.374 103.029686 0.294 104.050331 0.105 105.044983 3.52 105.070107 0.569 106.052971 0.119 106.065483 0.259 107.036835 1.058 107.060493 0.181 107.072777 0.162 107.085793 6.609 108.044502 0.338 109.052696 0.114 109.10154 0.4 110.060181 0.261 112.056 0.995 119.08593 0.393 120.056068 0.253 121.040131 0.256 121.076416 0.237 121.101517 2.291 122.060379 1.652 124.075554 0.113 126.071648 1.081 126.12809 0.826 127.03833 0.186 128.052338 0.622 128.070923 35.931999 128.093048 0.281 130.066635 0.356 131.086029 0.246 132.025711 0.191 132.032303 0.558 132.055969 89.301003 132.074539 0.64 132.079178 0.696 132.085831 0.189 132.092484 0.124 133.063782 2.131 133.101501 0.145 134.071411 0.273 135.055649 1.404 135.117218 1.059 136.076553 0.137 140.025482 0.151 140.050964 21.344999 141.058456 0.542 142.06665 6.348 143.086334 0.101 145.101532 0.252 147.055954 0.121 147.067047 0.402 147.117249 0.129 148.050964 0.776 148.063049 0.113 148.074814 0.43 148.087433 0.167 149.060135 0.549 149.082611 50.833 149.110291 0.382 149.133026 0.347 150.06662 14.837 151.050629 0.128 154.066681 13.06 155.07428 0.251 156.082245 0.501 157.101654 0.122 159.117096 0.38 160.063065 0.12 161.035126 0.139 161.058548 0.33 161.13298 0.851 163.148621 5.135 166.066757 0.285 168.082214 0.339 171.117126 0.294 172.051254 0.133 173.083176 0.296 173.132904 0.176 173.521454 0.25 176.082489 0.678 177.077744 0.302 178.06189 0.333 179.069931 0.283 180.08252 0.411 185.133514 0.149 187.062057 0.175 187.148773 0.116 188.038696 1.06 188.070007 0.742 189.053741 0.192 189.077988 0.148 192.079163 0.171 194.097839 0.35 196.030792 0.604 197.038589 0.681 198.054214 0.196 199.062149 0.434 199.148575 0.125 200.070068 0.62 201.077866 0.485 204.077515 0.333 205.073227 0.172 206.056488 0.11 207.064606 0.39 208.11467 0.236 210.129456 0.359 211.019058 0.097 211.054306 0.781 212.048203 0.144 215.033203 0.102 215.05719 2.078 216.065063 3.221 217.072937 3.059 218.043762 0.104 225.163895 0.108 227.181061 0.147 231.06192 0.121 231.088516 3.465 232.09642 0.465 233.06781 5.559 234.129913 0.098 247.084793 0.122 248.056656 0.112 248.091766 0.226 248.144714 0.184 256.20694 0.154 267.043457 0.148 278.048004 0.153 279.055603 12.264 281.034821 0.198 284.201935 0.179 296.058441 1.811 304.166168 0.102 304.208313 5.425 311.081787 3.385 331.219025 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010150931 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150931 SCANS=21207 53.36235 0.168 53.365692 0.151 56.049465 0.274 84.080696 7.901 84.086235 0.162 84.089783 0.102 84.092491 0.093 126.127747 1.144 128.048218 0.55 128.070557 100.0 128.079117 2.013 128.088074 0.693 128.092957 0.846 128.09935 0.338 128.105896 0.195 129.073883 0.157 132.05574 0.794 149.054108 0.075 149.082397 10.866 149.110336 0.089 150.066116 0.112 170.117935 4.422 173.521042 0.119 304.208649 0.146 310.998718 0.117 311.082275 14.976 312.085571 0.058 394.158661 0.059 438.146332 0.362 480.114471 0.067 480.194153 1.631 480.279083 8.823 481.284729 0.072 END IONS BEGIN IONS TITLE=CCMSLIB00010150932 PEPMASS=480.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=MK-0773 (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 INCHIAUX=GBEUKTWTUSPHEE-JWJWXJQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150932 SCANS=21208 42.034035 0.157 53.002373 0.317 55.054356 2.704 56.049595 11.444 56.052387 0.214 57.069988 0.278 58.065197 0.155 67.054314 1.422 69.069855 0.158 70.065559 0.13 74.023773 0.815 78.034058 0.224 81.069954 0.79 82.065231 0.738 83.085953 0.132 84.080856 85.028 84.085938 1.584 84.090141 0.852 84.092735 0.785 84.096184 0.285 93.07003 0.301 95.085625 0.64 105.04496 0.717 107.085732 1.299 110.060211 0.288 121.101242 0.48 122.06028 0.863 126.127853 2.197 128.048523 0.478 128.052856 0.399 128.070755 89.263 128.088547 0.619 128.093155 0.789 128.099335 0.275 128.105591 0.151 130.066772 0.152 132.055847 60.244999 132.074509 0.458 132.079208 0.506 132.085663 0.163 133.063553 0.76 135.055481 0.298 135.117035 0.32 140.050827 9.22 140.06044 0.197 142.066544 2.081 147.066895 0.29 148.075043 0.2 149.054321 0.598 149.059906 0.398 149.082428 100.0 149.104874 0.716 149.110489 0.845 149.118713 0.27 149.127426 0.198 149.133194 0.183 150.066452 10.497 150.088242 0.147 154.066559 4.821 156.081772 0.245 159.117126 0.129 161.132965 0.502 163.148499 3.431 168.08194 0.135 173.08197 0.152 173.530273 0.186 188.03772 0.151 194.097137 0.12 200.069901 0.431 211.053925 0.313 215.057068 0.689 216.064972 0.849 217.072815 0.845 231.088226 2.606 232.096222 0.476 233.067551 2.757 248.091049 0.5 267.044312 0.203 278.047852 0.148 279.055298 6.174 279.081543 0.134 284.202637 0.239 296.058075 2.252 304.166138 0.135 304.207916 7.256 311.081421 16.862 331.218384 0.792 332.203583 0.124 480.27652 1.638 END IONS BEGIN IONS TITLE=CCMSLIB00010150933 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-733 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 INCHIAUX=RCLQNICOARASSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150933 SCANS=21209 42.033966 0.561 57.033443 0.983 57.044842 0.378 85.039742 0.473 93.044884 0.381 111.035301 0.409 112.043198 0.818 113.027275 0.934 119.047844 0.748 120.055664 0.53 128.038193 0.557 138.04631 7.971 139.030319 0.71 139.054169 0.799 140.038132 2.589 145.032379 2.761 146.034988 0.477 146.040131 0.601 147.04805 0.875 148.019608 0.398 149.70816 0.455 149.711975 1.131 149.714249 3.082 149.718277 2.172 149.721069 0.852 149.723312 0.581 149.72731 0.865 150.046555 0.831 152.038025 0.538 152.061844 0.436 154.052795 0.859 155.060394 0.467 158.040192 0.874 159.047958 0.805 160.043243 0.97 161.051041 0.614 164.045593 3.014 165.038635 0.742 166.041351 4.511 167.049133 18.261 170.027802 1.434 171.0354 1.175 172.043335 6.577 173.05127 2.981 173.521515 0.898 173.52417 1.923 173.526291 1.642 173.530411 1.457 174.035202 0.431 174.059067 1.658 179.049301 0.392 180.049591 1.34 180.056305 0.827 181.064438 3.082 182.06015 1.239 183.044098 0.616 184.043442 1.087 184.05188 0.447 185.051224 2.02 186.046524 1.015 186.05899 1.514 187.03038 0.83 187.066925 0.866 188.038391 1.017 188.061996 0.461 189.046188 0.955 190.033951 2.206 191.041809 2.918 192.025787 0.605 193.051163 0.653 194.036163 2.06 195.044022 2.657 198.046463 0.876 199.030579 1.275 199.055069 0.946 200.038254 3.197 200.06218 1.98 201.046188 1.648 201.069901 1.308 202.053864 1.321 203.041962 0.434 203.061859 1.071 204.049576 0.619 204.056992 0.728 205.057556 0.972 206.052872 0.589 207.067078 0.572 208.050827 0.414 209.059357 2.643 210.0466 0.427 210.055466 0.498 210.066803 0.803 211.054337 0.498 212.026917 0.932 212.0383 0.671 212.06218 1.366 213.046188 0.744 213.05751 0.982 214.04155 2.426 214.053909 0.67 214.078171 0.392 218.029144 1.005 218.053543 0.383 219.03688 1.307 220.044754 1.405 220.052124 0.582 221.047134 1.598 221.052658 0.756 226.0177 0.475 226.041565 0.557 227.025497 0.382 227.033875 0.521 227.050186 2.555 227.073151 1.292 228.057175 2.993 228.080811 0.538 229.064941 1.33 230.07283 0.451 231.057007 0.401 233.052444 0.842 234.047836 0.685 234.060257 0.522 235.06192 1.101 236.069443 1.048 237.047333 0.629 237.077469 1.188 239.049332 0.53 239.073044 0.43 240.057205 0.533 241.052383 2.949 242.036499 0.657 242.060226 0.803 243.044159 0.646 245.039932 0.507 246.047852 0.468 248.063324 0.648 249.071075 1.696 255.068008 6.132 256.051941 0.834 256.075745 2.59 257.059174 1.341 257.083771 1.878 258.067566 0.451 259.055328 0.654 260.050812 0.908 260.063324 1.144 261.034851 1.0 261.058624 0.451 264.064575 0.493 265.072876 0.497 267.068298 0.414 269.047272 1.223 270.05545 1.699 271.063019 0.814 272.050964 1.188 275.074463 1.503 276.058411 0.869 277.066284 1.054 283.062897 2.484 284.07077 16.194 285.078766 3.521 287.074188 2.59 289.053497 0.518 289.065674 0.445 289.09082 0.428 290.073944 7.428 303.069183 4.409 304.077026 100.0 305.084839 12.759 318.092194 1.352 336.066772 4.552 430.981567 13.625 505.017975 19.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010150934 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-733 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 INCHIAUX=RCLQNICOARASSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150934 SCANS=21210 57.033443 0.983 149.713242 2.499 149.72731 0.865 164.045486 2.312 173.526276 1.642 173.530411 1.457 200.038452 0.937 255.068207 2.765 256.075623 2.09 257.058258 0.976 257.084473 1.015 277.066284 1.054 283.062378 1.126 284.070709 10.839 285.079468 1.677 287.073914 2.43 290.073975 5.308 303.069061 2.598 304.077118 100.0 305.084839 12.759 318.092194 1.352 336.066772 4.552 430.981598 13.625 505.017975 19.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010150935 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-733 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 INCHIAUX=RCLQNICOARASSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150935 SCANS=21211 149.712036 6.151 173.530594 6.457 505.017975 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150936 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-733 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 INCHIAUX=RCLQNICOARASSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150936 SCANS=21212 57.033443 0.983 149.713837 2.499 149.72731 0.865 164.045486 2.312 173.526276 1.642 173.530243 1.457 200.038452 0.937 255.068207 2.765 256.075623 2.09 257.058258 0.976 257.084473 1.015 277.066284 1.054 283.062378 1.126 284.070709 10.839 285.079468 1.677 287.073914 2.43 290.073975 5.308 303.069061 2.598 304.077118 100.0 305.084839 12.759 318.092194 1.352 336.066772 4.552 430.981598 13.625 END IONS BEGIN IONS TITLE=CCMSLIB00010150937 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=TAK-733 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 INCHIAUX=RCLQNICOARASSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150937 SCANS=21213 57.033443 0.983 164.04538 2.312 173.526276 1.642 200.038452 0.937 255.068069 2.765 256.075409 2.09 257.058258 0.976 257.084473 1.015 277.066284 1.054 283.061737 1.126 284.070526 10.839 285.078949 1.677 287.073883 2.43 290.073914 5.308 303.069122 2.598 304.076935 100.0 305.084717 12.759 318.092316 1.352 336.066254 4.552 430.981262 13.625 END IONS BEGIN IONS TITLE=CCMSLIB00010150938 PEPMASS=389.09 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=MCE-DRUG NAME=VER-50589 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 INCHI=InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) INCHIAUX=JXPCDMPJCKNLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150938 SCANS=21214 44.01302 2.492 50.015102 0.649 51.022926 12.909 53.00219 1.83 62.963108 0.527 68.996964 1.352 72.044403 0.564 78.046288 0.979 79.017738 9.26 86.999527 4.565 91.054146 1.255 95.049103 0.953 98.999474 0.991 104.0494 1.929 105.057213 27.497999 107.012642 5.725 107.049049 0.987 109.064758 0.742 114.994354 4.325 117.057159 1.645 119.049034 2.943 121.064682 3.029 125.059738 0.757 132.044418 1.333 133.052124 8.359 134.059982 1.718 135.044022 3.915 139.054153 1.085 142.989426 0.573 144.044128 2.474 146.059875 3.807 147.067856 1.299 148.075531 8.852 149.711365 0.577 149.712753 1.33 149.71582 2.434 149.717728 2.242 149.719772 1.157 149.722046 0.435 154.00528 3.044 154.064926 0.698 154.989426 3.583 155.049042 0.454 157.00499 2.825 161.000031 1.267 162.055008 1.2 164.049713 0.454 166.064941 0.501 170.98436 51.306999 172.039581 1.189 173.521759 0.928 173.524231 1.545 173.526474 0.695 174.055008 3.11 182.000595 1.668 182.984329 5.831 184.075623 0.5 196.075684 0.688 200.995102 0.488 202.018158 0.645 202.049805 2.085 212.070541 1.336 213.054596 0.572 219.112885 4.997 222.054977 0.549 223.062912 1.042 223.618988 1.075 230.013245 1.32 230.036774 0.493 231.020676 1.479 239.057938 1.194 240.065598 5.024 245.036438 1.676 245.093277 0.973 246.008224 1.555 246.032135 2.077 247.015625 0.485 248.010941 3.358 248.02356 0.502 249.018738 3.422 251.057953 1.465 252.06546 1.268 254.081268 1.093 255.089081 2.804 258.03186 5.461 259.016083 0.479 259.039429 0.692 260.010956 0.697 261.031677 1.418 262.026733 0.626 262.062988 0.543 263.047089 1.095 266.045624 1.901 267.052795 1.498 268.060516 1.334 273.021667 1.23 273.031525 1.372 274.027039 12.318 275.035156 5.94 282.076843 3.923 283.084076 1.868 286.027649 3.199 289.026764 3.3 294.041321 1.495 301.015839 1.979 302.022125 2.923 303.029694 7.584 309.064453 1.218 318.052734 100.0 344.031494 4.59 389.090179 26.226999 END IONS BEGIN IONS TITLE=CCMSLIB00010150939 PEPMASS=389.09 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=MCE-DRUG NAME=VER-50589 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 INCHI=InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) INCHIAUX=JXPCDMPJCKNLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150939 SCANS=21215 44.012966 3.252 68.996902 1.585 79.017593 1.375 91.054047 1.313 98.999344 1.293 105.057076 13.932 107.012512 3.21 114.99395 1.866 117.056938 1.719 119.049034 2.576 121.064568 3.276 133.052032 10.907 134.059998 1.962 135.044022 3.719 144.044128 3.228 146.059845 4.968 148.075333 7.143 149.717117 2.202 154.005157 2.01 154.989471 4.675 157.004898 3.043 161.000153 1.653 170.984299 66.949997 172.039581 1.552 173.523682 1.964 174.054932 4.059 182.00087 1.76 182.984283 7.608 202.049805 2.721 219.112808 6.521 223.618988 1.403 230.013763 1.511 231.020538 1.815 240.065643 3.577 245.093277 1.269 246.008224 2.029 246.033096 1.446 249.0186 1.528 258.03241 3.074 261.031677 1.85 266.045624 2.48 273.021667 1.605 274.027832 5.392 275.035736 7.751 282.077515 3.791 286.028748 3.396 289.026764 4.306 294.041321 1.951 301.015839 2.583 302.022736 3.814 303.030762 3.721 309.064453 1.589 318.052887 100.0 344.031494 5.989 389.090179 34.223999 END IONS BEGIN IONS TITLE=CCMSLIB00010150940 PEPMASS=389.09 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=MCE-DRUG NAME=VER-50589 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 INCHI=InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) INCHIAUX=JXPCDMPJCKNLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150940 SCANS=21216 148.075195 8.246 149.717392 2.541 170.983948 20.33 174.054855 4.685 182.98381 3.583 202.049805 3.14 219.112778 6.067 289.026184 3.704 309.063568 1.835 318.052826 100.0 344.031555 4.79 389.09021 9.509 END IONS BEGIN IONS TITLE=CCMSLIB00010150941 PEPMASS=389.09 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=MCE-DRUG NAME=VER-50589 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 INCHI=InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) INCHIAUX=JXPCDMPJCKNLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150941 SCANS=21217 44.012966 4.857 68.996902 2.367 79.017593 2.054 91.054047 1.961 98.999344 1.931 105.057076 20.809 107.012512 4.794 114.99395 2.787 117.056938 2.567 119.049034 3.847 121.064568 4.894 133.052032 16.291 134.059998 2.93 135.044022 5.555 144.044128 4.821 146.059845 7.42 148.075516 7.799 149.716797 2.746 154.005157 3.002 154.989471 6.983 157.004898 4.545 161.000153 2.469 170.984421 100.0 172.039581 2.318 174.055115 5.55 182.00087 2.629 182.984467 11.364 230.013763 2.257 231.020538 2.711 240.065643 5.343 246.008224 3.03 246.033096 2.16 249.0186 2.282 258.03241 4.592 261.031677 2.764 266.045624 3.705 273.021667 2.397 274.027832 8.054 275.035736 11.577 282.077515 5.663 286.028748 5.073 289.027283 6.432 294.041321 2.914 301.015839 3.858 302.022736 5.697 303.030762 5.558 318.053375 4.168 END IONS BEGIN IONS TITLE=CCMSLIB00010150942 PEPMASS=389.09 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=MCE-DRUG NAME=VER-50589 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 INCHI=InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) INCHIAUX=JXPCDMPJCKNLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150942 SCANS=21218 148.075348 3.852 170.984161 11.061 173.523682 1.964 174.054749 2.231 202.049805 2.209 219.112839 6.521 223.618988 1.403 245.093277 1.269 289.026581 2.108 309.065552 1.275 318.052917 100.0 344.031433 5.989 389.090179 34.223999 END IONS BEGIN IONS TITLE=CCMSLIB00010150943 PEPMASS=399.13 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=MCE-DRUG NAME=OMARIGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 INCHIAUX=MKMPWKUAHLTIBJ-ISTRZQFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150943 SCANS=21219 41.038578 0.64 42.033878 1.022 51.004105 1.348 51.022964 0.7 54.033829 1.408 57.0135 6.845 58.065079 5.645 59.029125 0.386 62.015156 0.232 63.022888 1.743 65.038582 0.303 66.033783 1.182 67.04158 0.239 68.049408 5.265 69.044685 0.715 75.004036 1.178 75.022896 0.23 77.019653 1.262 77.038551 0.323 78.033775 0.418 78.984779 0.779 81.013435 2.632 81.044746 0.501 82.052505 0.392 83.029083 6.686 83.060143 0.822 87.022858 1.01 95.04908 1.311 95.06028 52.549 95.063469 0.496 95.06678 0.77 95.07119 0.709 99.055214 0.312 101.019661 5.958 102.046272 0.223 107.029083 8.077 107.031319 0.203 107.060272 0.707 108.05545 1.756 109.076118 0.767 110.071129 0.751 113.038506 0.786 113.070854 2.373 115.034874 0.54 120.036919 0.572 120.055542 2.481 121.044792 0.245 121.063255 0.573 122.071114 2.52 125.019638 2.309 126.027458 0.664 127.035294 42.066002 127.037498 0.508 131.029099 1.31 132.036942 0.365 133.041687 0.232 133.044739 39.132999 133.047104 0.403 134.071167 1.6 136.086731 1.344 138.027496 0.199 140.030563 0.299 141.014618 1.031 141.051224 0.612 142.046326 2.448 148.055664 1.701 148.086975 1.208 149.70343 0.667 149.712372 0.295 149.71376 0.508 149.716202 1.011 149.718506 0.316 150.02739 0.239 150.066284 4.402 150.102631 0.498 151.031708 0.268 151.035355 18.583 152.030609 0.509 152.043152 0.622 152.082001 1.0 152.118256 6.64 153.038879 2.022 153.043594 0.448 153.047119 0.327 153.05101 100.0 153.057755 0.727 154.046356 1.675 155.054108 0.62 158.040054 1.266 162.102951 0.668 165.051285 0.644 166.046463 1.022 168.062012 2.505 170.041443 2.865 172.055649 0.354 172.086807 0.577 173.038147 17.614 173.521744 0.755 173.524307 0.814 173.526474 0.601 175.066696 1.001 178.046371 6.234 179.054459 0.879 180.062134 1.183 181.044876 0.355 182.078186 0.548 188.048782 1.09 190.06485 0.509 191.048874 1.612 192.062225 2.263 193.046555 1.003 194.065002 0.586 194.077789 1.747 195.072922 23.973 200.049683 0.449 207.072906 0.893 210.0728 3.428 212.088379 4.747 214.064865 2.176 225.083511 0.81 226.06601 0.593 226.091492 12.197 227.099899 0.582 228.044052 4.741 230.059692 4.863 230.096252 5.195 234.071686 0.209 244.075455 1.349 273.108002 1.552 284.101318 0.749 285.107666 5.712 286.114532 0.644 303.117401 0.559 304.125885 5.857 321.152405 1.304 352.092499 0.859 382.103516 6.594 399.130127 21.659 END IONS BEGIN IONS TITLE=CCMSLIB00010150944 PEPMASS=399.13 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=MCE-DRUG NAME=OMARIGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 INCHIAUX=MKMPWKUAHLTIBJ-ISTRZQFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150944 SCANS=21220 41.03846 0.984 58.06493 2.554 68.049278 1.957 81.044746 0.77 83.060143 1.266 95.060204 80.862999 95.06678 1.184 95.07119 1.092 107.060272 1.087 108.05545 2.702 109.076294 0.845 110.071129 1.156 113.070801 1.665 115.034874 0.83 120.055542 3.818 121.063255 0.881 122.071114 3.877 127.035316 31.816999 133.044754 24.471001 134.071167 2.462 136.086731 2.069 141.014618 1.587 141.051224 0.942 142.046326 3.767 148.086975 1.858 149.70343 1.026 149.717712 1.365 150.066284 6.774 150.102631 0.766 151.035446 7.666 152.082138 1.539 152.118332 10.218 153.039642 3.112 153.051102 100.0 154.046371 2.577 155.054108 0.954 162.102951 1.027 165.051285 0.992 166.046463 1.572 168.062149 1.9 170.041443 4.409 172.086624 0.727 173.038147 27.104 173.522018 1.161 173.526474 0.925 179.055023 1.245 180.062103 1.821 182.078186 0.843 188.048782 1.678 190.06485 0.783 191.048874 2.481 192.062225 3.483 193.046555 1.544 194.077789 2.689 195.073135 5.759 200.049683 0.691 207.072876 1.079 210.0728 5.275 212.088379 7.305 214.064865 3.348 225.083572 1.027 226.06601 0.912 226.091553 15.376 227.099899 0.896 228.044052 7.295 230.059692 7.484 230.096252 7.995 244.075455 2.076 273.108002 2.388 284.101318 1.153 285.107666 8.789 286.114532 0.99 303.117401 0.86 304.125885 9.013 321.152405 2.007 352.092499 1.322 382.103516 10.147 399.130127 33.330002 END IONS BEGIN IONS TITLE=CCMSLIB00010150945 PEPMASS=399.13 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=MCE-DRUG NAME=OMARIGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 INCHIAUX=MKMPWKUAHLTIBJ-ISTRZQFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150945 SCANS=21221 41.03846 0.984 58.06493 2.554 68.049232 1.957 81.044746 0.77 83.060143 1.266 95.060181 80.862999 95.06678 1.184 95.07119 1.092 107.060272 1.087 108.055382 2.702 109.076294 0.845 110.071129 1.156 113.070801 1.665 115.034874 0.83 120.055542 3.818 121.063255 0.881 122.071114 3.877 127.035309 31.816999 133.044754 24.471001 134.071167 2.462 136.086731 2.069 141.014618 1.587 141.051224 0.942 142.046326 3.767 148.087143 1.858 149.70343 1.026 149.717712 1.365 150.066284 6.774 150.10228 0.766 151.035446 7.666 152.082138 1.539 152.118362 0.757 153.039597 3.112 153.051102 100.0 154.046371 2.577 155.054108 0.954 162.102966 1.027 165.051285 0.992 166.046463 1.572 168.062149 1.9 170.041519 3.342 172.086624 0.727 173.038269 6.736 173.526474 0.925 179.055023 1.245 180.062027 1.821 182.078186 0.843 192.062317 1.965 194.078094 1.807 195.073181 5.759 207.072876 1.079 230.059372 1.024 284.101685 1.153 END IONS BEGIN IONS TITLE=CCMSLIB00010150946 PEPMASS=399.13 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=MCE-DRUG NAME=OMARIGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 INCHIAUX=MKMPWKUAHLTIBJ-ISTRZQFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150946 SCANS=21222 68.0494 1.217 95.060364 19.153999 108.055725 1.075 127.035431 4.902 148.086548 1.09 150.066315 1.813 150.102997 1.129 152.118332 15.703 153.039795 1.678 153.051086 100.0 162.102936 1.184 170.041367 6.777 173.038132 41.653999 173.522018 1.785 180.062195 2.145 188.048813 2.579 191.048767 3.813 192.062103 5.353 193.046112 2.373 194.077591 4.132 195.073044 4.13 200.049683 1.061 210.072662 8.106 212.088379 11.226 214.064804 5.146 225.083633 1.578 226.06601 1.402 226.091522 23.629999 227.099899 1.377 228.044067 11.211 230.059692 11.502 230.096329 11.437 244.075333 3.191 273.108002 3.67 284.1008 1.294 285.107574 13.507 286.114532 1.522 303.117401 1.322 304.125885 13.851 321.152832 3.084 352.092896 1.953 382.103302 15.594 399.129517 13.765 END IONS BEGIN IONS TITLE=CCMSLIB00010150947 PEPMASS=399.13 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=MCE-DRUG NAME=OMARIGLIPTIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 INCHIAUX=MKMPWKUAHLTIBJ-ISTRZQFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150947 SCANS=21223 95.06028 6.678 152.118317 15.379 153.051117 52.816002 170.041458 5.742 173.038132 33.289001 188.048721 2.6 190.06485 2.35 191.049133 2.783 192.062332 6.121 193.047318 2.687 210.072952 15.679 212.088394 14.488 214.065048 3.193 225.083496 2.367 226.091599 37.515999 228.044006 8.71 230.059799 8.902 230.096176 23.987 244.075577 5.871 285.107819 14.048 304.125946 5.627 321.151917 5.504 352.092102 3.968 382.10379 22.33 399.13031 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150948 PEPMASS=427.144 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=MCE-DRUG NAME=Vericiguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150948 SCANS=21224 47.458752 0.191 47.46154 0.271 51.022995 0.069 57.013519 21.191 57.015682 0.093 59.029171 6.518 62.015106 0.453 63.022926 8.211 65.038567 0.239 78.046356 0.086 81.013496 1.392 83.029114 39.914001 83.03138 0.502 83.033768 0.062 89.038551 3.677 107.029182 0.153 109.035141 0.228 109.037888 0.172 109.040375 0.43 109.042503 0.123 109.044662 100.0 109.048874 0.844 109.052536 1.108 109.05793 1.066 109.061913 0.626 109.067322 0.283 136.043015 0.089 137.05098 0.205 149.701385 0.069 149.710144 0.145 149.713165 0.248 149.715836 0.418 149.718048 0.149 149.72139 0.125 149.724991 0.065 149.727707 0.089 151.05397 0.386 161.038345 0.164 162.046204 0.098 164.06192 0.514 173.518799 0.179 173.521622 0.226 173.523773 0.236 173.526337 0.136 174.046341 0.503 176.049332 0.139 178.065109 0.14 189.057175 0.126 199.041519 0.215 203.060043 0.071 212.049469 0.108 213.044678 0.126 226.05278 0.123 243.078796 0.085 254.047379 0.168 258.066193 1.035 271.074219 1.26 367.111511 0.384 395.117584 2.942 427.143707 13.283 END IONS BEGIN IONS TITLE=CCMSLIB00010150949 PEPMASS=427.144 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=MCE-DRUG NAME=Vericiguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150949 SCANS=21225 47.458752 0.251 47.46154 0.357 57.013371 0.229 83.028931 2.981 89.0383 0.353 109.035141 0.3 109.044495 100.0 109.052605 1.461 109.05793 1.406 109.061913 0.825 109.067322 0.373 173.518799 0.236 173.52182 0.298 258.066437 0.75 271.074188 1.661 367.111511 0.507 395.117798 3.879 427.143707 17.514 END IONS BEGIN IONS TITLE=CCMSLIB00010150950 PEPMASS=427.144 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=MCE-DRUG NAME=Vericiguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150950 SCANS=21226 57.013371 0.229 83.028961 2.981 89.0383 0.353 109.035187 0.297 109.044624 100.0 109.052162 1.461 109.058067 1.071 109.062088 0.825 109.067322 0.373 173.518799 0.236 258.067383 0.444 271.074829 0.708 END IONS BEGIN IONS TITLE=CCMSLIB00010150951 PEPMASS=427.144 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=MCE-DRUG NAME=Vericiguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150951 SCANS=21227 47.458752 1.435 47.46154 2.041 109.044289 8.403 173.522217 1.549 395.117493 9.284 427.143738 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150952 PEPMASS=427.144 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=MCE-DRUG NAME=Vericiguat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150952 SCANS=21228 83.028786 0.953 109.035095 0.405 109.044327 100.0 109.053215 1.449 109.057831 1.898 109.061714 1.007 173.521469 0.402 258.065887 1.012 271.073914 2.243 367.111511 0.684 395.11792 5.238 427.143188 0.747 END IONS BEGIN IONS TITLE=CCMSLIB00010150953 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150953 SCANS=21229 42.033875 0.949 51.022957 0.24 56.04945 1.418 58.065025 1.178 62.015106 0.614 63.022919 3.453 65.038544 4.203 68.013069 0.492 70.064919 2.123 71.072845 1.024 72.080673 0.433 75.022919 0.292 80.049393 0.301 84.044334 0.375 87.022896 0.287 88.030693 0.161 89.038528 9.455 90.046349 0.419 91.054161 0.647 92.049492 0.352 95.023949 0.793 95.049118 0.482 95.060272 0.179 96.044319 0.22 104.049408 0.668 105.04467 0.261 106.065163 0.167 107.060333 0.948 107.07296 0.172 108.044365 0.883 114.046432 0.324 115.049423 0.483 115.054184 82.572998 115.056641 1.316 115.059402 0.805 116.049545 0.243 116.056999 0.351 116.061958 100.0 116.064163 0.318 116.066811 0.826 116.06987 0.689 116.081345 0.479 117.057228 0.547 118.065056 1.159 119.060341 0.484 119.072884 1.707 120.044365 0.225 120.055603 0.213 120.068184 0.33 121.063416 0.655 128.049423 0.24 129.044647 0.774 130.039841 0.179 130.052429 0.41 131.060333 0.944 132.055588 0.588 132.080841 0.321 133.076019 0.301 134.059998 0.941 134.083832 0.557 135.055267 0.188 136.075531 0.638 137.045761 0.289 142.052551 0.224 143.060394 0.373 143.072922 0.889 144.055557 0.599 144.080627 0.237 145.0634 1.351 145.075974 2.186 147.066559 0.278 148.075317 0.392 149.058304 3.44 149.083618 0.296 149.705139 0.369 149.713348 0.508 149.71579 1.019 149.718414 0.411 149.724792 0.419 149.730301 0.242 150.066162 0.406 151.062759 0.28 157.075958 0.224 160.086914 0.908 160.099457 0.466 161.107498 1.117 162.091187 0.949 168.055649 0.686 169.063507 0.822 170.058731 0.224 170.07132 1.082 173.514938 0.339 173.518158 0.46 173.521515 0.305 173.523926 0.667 173.52684 0.278 182.071381 0.167 184.086929 0.169 191.117874 1.541 194.071365 0.315 194.980591 34.665001 195.066605 0.289 196.050613 1.024 196.074371 0.63 196.086945 0.201 200.082031 1.972 206.142166 0.652 208.074371 0.227 209.082321 0.215 211.097595 1.033 213.076309 0.275 220.074448 0.209 221.082428 1.61 222.09024 0.58 223.061707 0.261 223.097992 1.243 224.069397 0.645 224.093369 0.151 224.106125 0.173 225.077927 0.311 225.113571 1.432 226.097672 0.431 226.108353 0.497 236.069504 0.53 236.093338 0.766 237.077332 0.221 237.113083 0.608 238.072876 0.176 238.108932 0.395 239.064819 0.395 239.092911 14.296 239.113419 0.271 239.129379 0.336 240.088043 0.186 248.093277 0.453 249.077301 1.15 250.085098 0.962 250.108871 3.662 251.092804 1.944 251.116653 1.569 252.1008 0.163 252.124466 3.022 253.108231 2.322 253.132385 0.687 264.088135 0.726 264.124542 0.339 265.108246 1.013 266.104248 1.082 266.108215 0.366 266.140137 10.729 267.124207 0.283 268.111542 1.566 268.141754 0.272 278.103912 6.488 279.111694 5.756 280.11911 1.917 280.152313 0.278 281.127777 5.524 293.151672 0.979 294.104675 0.358 294.135406 29.125 297.146179 1.157 298.153107 0.317 307.166382 0.478 308.175446 4.306 311.161987 4.136 321.145813 0.896 329.127228 0.329 336.170105 8.871 343.129425 0.281 353.197144 0.902 355.130402 0.838 357.146149 0.412 361.14151 1.002 374.130219 0.52 387.156891 0.341 401.177277 0.979 429.17157 1.157 431.206146 0.421 446.20166 8.596 446.230713 0.78 END IONS BEGIN IONS TITLE=CCMSLIB00010150954 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150954 SCANS=21230 42.033859 0.918 56.049438 2.239 58.065025 1.86 70.064919 3.352 71.072845 1.616 72.080673 0.684 115.054138 4.563 116.061882 100.0 116.069984 1.088 116.081345 0.757 132.080841 0.507 134.059998 1.486 136.075531 1.007 145.075958 0.81 147.066559 0.439 148.075317 0.619 149.083618 0.467 160.099457 0.736 161.107498 1.764 162.091187 1.499 173.514938 0.536 173.518158 0.726 173.523636 1.054 191.117874 2.434 194.980591 54.731998 200.082031 3.114 206.142166 1.029 211.097443 1.631 213.076309 0.434 223.098007 0.668 225.077927 0.491 226.108353 0.785 237.113083 0.959 239.064819 0.623 239.09285 22.573 239.113419 0.427 252.124481 4.771 253.106918 0.567 253.132385 1.085 264.124542 0.535 265.108063 1.6 266.104248 1.708 266.108215 0.578 266.140137 16.940001 268.111542 2.472 268.141754 0.429 278.10376 0.723 279.111877 1.032 280.119019 3.026 280.152313 0.44 281.127777 8.722 293.151672 1.545 294.104675 0.566 294.135498 45.985001 297.146179 1.826 298.153107 0.5 307.166382 0.755 308.175446 6.799 311.161987 6.531 321.145813 1.415 329.127228 0.519 336.170471 14.007 343.129425 0.443 353.197144 1.424 355.130402 1.323 357.146149 0.651 361.14151 1.582 374.130219 0.821 387.156891 0.538 401.177277 1.546 429.17157 1.826 431.206146 0.664 446.20166 13.572 446.230713 1.232 END IONS BEGIN IONS TITLE=CCMSLIB00010150955 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150955 SCANS=21231 42.033859 0.918 56.049408 2.239 58.065071 1.86 70.064949 3.352 71.072884 1.616 72.08075 0.684 115.054108 4.563 116.061859 100.0 116.069893 1.088 116.081345 0.757 132.080841 0.507 134.059998 1.486 136.075531 1.007 145.075958 0.81 147.066559 0.439 148.075317 0.619 149.083618 0.467 160.099457 0.736 161.107285 1.764 162.090973 1.499 173.518158 0.726 191.117584 2.429 194.980286 1.232 200.081833 3.114 211.097443 1.631 213.076309 0.434 223.098007 0.668 225.077927 0.491 226.108353 0.785 237.113083 0.959 239.064819 0.623 239.092621 22.573 239.113419 0.427 252.124252 4.771 253.106918 0.567 253.132172 1.085 264.124542 0.535 265.108063 1.6 266.104248 1.708 266.139893 16.940001 268.111206 2.472 268.141754 0.429 278.10376 0.723 279.111877 1.032 280.118835 3.026 280.152313 0.44 281.127197 2.926 293.15094 1.545 294.134827 37.841999 297.145569 1.826 298.153107 0.5 307.165924 0.754 308.1745 1.838 311.161163 4.96 321.144958 1.314 336.169403 0.449 343.129425 0.443 355.130188 0.998 357.146179 0.433 361.139771 0.873 END IONS BEGIN IONS TITLE=CCMSLIB00010150956 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150956 SCANS=21232 115.05426 1.748 116.061874 36.873001 173.523636 1.926 194.980576 100.0 336.170013 1.38 429.171875 3.337 446.20166 24.797001 END IONS BEGIN IONS TITLE=CCMSLIB00010150957 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150957 SCANS=21233 56.049576 0.649 58.064945 1.354 70.064857 1.848 71.072777 1.136 72.080605 0.871 115.054146 3.153 116.06192 100.0 116.070129 0.95 161.108109 0.796 162.091644 0.938 173.514938 0.69 191.118149 3.136 194.980698 8.5 200.082245 3.719 206.142166 1.326 239.093506 10.65 252.126038 0.918 253.132645 1.099 266.108215 0.745 266.140686 9.501 268.112183 1.604 280.119446 1.689 281.127991 11.24 293.153687 0.716 294.104675 0.729 294.136047 59.259998 297.147247 1.34 307.16687 0.972 308.17569 8.762 311.162628 8.416 321.146606 1.823 329.127228 0.669 336.170532 18.051001 353.197144 1.835 355.130554 1.705 357.146149 0.838 361.142456 2.038 374.130219 1.057 387.156891 0.693 401.177277 1.993 429.171265 2.225 431.206146 0.856 446.230713 1.588 END IONS BEGIN IONS TITLE=CCMSLIB00010150958 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150958 SCANS=21234 42.033859 0.918 56.049408 2.239 58.065071 1.86 70.064949 3.352 71.072884 1.616 72.08075 0.684 115.054108 4.563 116.061859 100.0 116.069893 1.088 116.081345 0.757 132.080841 0.507 134.059998 1.486 136.075531 1.007 145.075958 0.81 147.066559 0.439 148.075317 0.619 149.083618 0.467 160.099457 0.736 161.107285 1.764 162.090973 1.499 191.117584 2.429 194.980286 1.232 200.081833 3.114 211.097443 1.631 213.076309 0.434 223.098007 0.668 225.077927 0.491 226.108353 0.785 237.113083 0.959 239.064819 0.623 239.09256 22.573 239.113419 0.427 252.124252 4.771 253.106918 0.567 253.132172 1.085 264.124542 0.535 265.108063 1.6 266.104248 1.708 266.139832 16.940001 268.111206 2.472 268.141754 0.429 278.10376 0.723 279.111877 1.032 280.118835 3.026 280.152313 0.44 281.127197 2.926 293.15094 1.545 294.134766 37.841999 297.145569 1.826 298.153107 0.5 307.165924 0.754 308.1745 1.838 311.161163 4.96 321.144958 1.314 336.169403 0.449 343.129425 0.443 355.130188 0.998 357.146179 0.433 361.139771 0.873 END IONS BEGIN IONS TITLE=CCMSLIB00010150959 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150959 SCANS=21235 115.05426 1.748 116.061897 36.873001 194.980606 100.0 336.170013 1.38 429.171875 3.337 446.201691 24.797001 END IONS BEGIN IONS TITLE=CCMSLIB00010150960 PEPMASS=446.197 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=MCE-DRUG NAME=Cerdulatinib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150960 SCANS=21236 56.049576 0.649 58.064945 1.354 70.064857 1.848 71.072777 1.136 72.080605 0.871 115.054146 3.153 116.061928 100.0 116.070129 0.95 161.108109 0.796 162.091644 0.938 173.514938 0.69 191.118149 3.136 194.980713 8.5 200.082245 3.719 206.142166 1.326 239.093506 10.65 252.126038 0.918 253.132645 1.099 266.108215 0.745 266.140686 9.501 268.112183 1.604 280.119446 1.689 281.127991 11.24 293.153687 0.716 294.104675 0.729 294.136078 59.259998 297.147247 1.34 307.16687 0.972 308.17569 8.762 311.162628 8.416 321.146606 1.823 329.127228 0.669 336.170532 18.051001 353.197144 1.835 355.130554 1.705 357.146149 0.838 361.142456 2.038 374.130219 1.057 387.156891 0.693 401.177277 1.993 429.171265 2.225 431.206146 0.856 446.230713 1.588 END IONS BEGIN IONS TITLE=CCMSLIB00010150961 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150961 SCANS=21237 42.033894 0.203 50.015118 0.137 51.022964 0.759 52.030769 0.13 53.038612 0.546 54.033848 0.092 54.046432 0.097 56.049202 0.615 62.015076 0.151 62.524338 0.239 63.022903 0.365 64.030731 0.17 65.038559 0.177 67.054192 0.131 74.015045 0.511 75.022888 0.957 76.01825 0.074 76.030693 0.257 77.026031 0.125 77.038559 0.454 78.033806 0.271 78.046371 0.101 79.041626 0.651 79.054283 0.134 80.049454 1.583 81.033394 0.088 86.014999 0.136 87.022865 0.418 88.018181 0.073 89.038513 0.338 91.054207 0.264 92.025635 0.689 92.049438 0.397 93.057251 0.092 94.065109 0.408 95.049095 2.38 96.044357 0.536 97.052177 0.169 98.015022 0.942 99.022865 1.053 100.01812 0.205 100.030708 0.165 101.038589 0.101 102.033813 0.386 102.046333 0.102 103.041603 0.608 103.054169 0.627 104.036835 0.075 104.049423 1.033 105.04467 0.348 105.057251 0.222 106.028755 0.198 107.036514 0.071 108.044395 0.386 111.022835 0.152 113.03849 0.161 114.033867 0.155 115.054199 0.455 116.049431 0.829 117.044769 0.088 117.057243 1.095 118.065102 0.69 119.049156 0.198 119.060333 0.138 120.04435 1.682 122.014999 0.166 122.059654 0.824 123.010056 0.09 123.022919 0.267 124.018112 0.083 124.030754 0.15 125.038521 0.768 125.059639 0.198 126.033867 0.09 126.046364 0.675 127.041611 0.15 127.054192 0.24 128.049454 0.432 128.062012 0.155 129.044708 1.89 129.057251 0.589 129.069748 0.155 130.037079 0.069 130.039963 2.914 130.065094 1.982 131.060471 0.123 131.072968 0.638 132.068222 0.068 133.039566 0.083 133.052292 0.079 133.075638 0.395 134.060089 0.191 135.055252 0.09 137.038605 0.365 138.033813 0.198 138.046371 0.15 139.054214 0.844 140.049438 0.795 140.062057 0.086 141.05722 0.087 141.069809 0.134 142.052521 0.19 142.065125 0.102 143.049118 0.277 143.053741 0.117 143.060364 17.583 143.072769 0.151 144.055603 0.134 144.06813 1.336 144.080765 0.142 145.064758 0.855 145.075775 0.484 146.059998 0.282 147.055191 0.183 148.075592 2.802 149.038559 0.212 149.702301 0.127 149.708557 0.066 149.710617 0.067 149.712875 0.187 149.715881 0.347 149.719284 0.159 149.721832 0.086 149.726059 0.095 149.729889 0.098 150.046402 2.091 151.041641 0.315 151.054077 0.072 152.049469 0.692 152.062042 0.388 153.044693 0.284 153.057266 0.848 154.040085 0.13 154.052689 0.117 154.065094 3.512 155.060318 3.458 155.07283 0.339 156.068161 3.465 157.076111 0.152 158.083557 0.531 159.091415 0.197 160.08699 0.174 162.03392 0.092 164.04953 1.576 165.044815 0.11 165.057312 0.096 166.065216 0.296 167.060394 0.184 167.072968 0.544 168.068237 0.329 168.080872 0.913 169.06485 0.421 169.076111 1.993 170.060104 1.056 170.071381 0.63 170.083969 0.456 171.055267 0.097 171.091675 0.301 173.520706 0.207 173.523926 0.249 173.525879 0.162 175.041519 0.08 177.057343 0.181 178.052689 0.176 178.065231 0.425 179.060455 2.338 179.073074 0.125 180.055679 0.165 180.068268 0.863 180.081055 0.07 181.076111 3.138 182.060257 0.26 182.071396 0.134 182.083939 1.284 183.079147 0.18 185.05983 0.082 185.07106 0.131 189.0448 0.135 190.052536 0.096 191.060455 0.232 192.068237 0.661 193.076096 0.859 194.06015 0.151 194.07135 0.161 194.083893 0.509 195.055328 0.075 195.091736 3.781 196.076004 0.073 196.086945 0.4 196.099609 0.214 197.071289 0.066 197.094742 0.162 199.086609 0.084 203.06041 0.379 204.055756 0.138 204.068283 0.15 205.063705 0.094 205.076172 1.958 206.071426 4.381 206.083954 0.676 207.079254 6.78 207.091431 0.105 208.063324 0.595 208.087097 0.23 209.071167 0.741 210.078918 0.892 217.063675 0.253 218.071426 0.166 219.079285 0.914 220.087097 7.563 220.093491 0.074 221.071198 0.179 221.090408 0.135 221.094971 9.257 221.10759 0.09 222.066208 0.103 222.078979 0.187 222.090027 0.145 222.097763 0.125 222.102753 26.872999 222.115616 0.183 223.074066 0.122 223.086838 0.698 224.093552 0.207 225.102325 0.792 230.07132 0.227 231.0793 0.371 232.087158 0.647 233.071259 0.158 233.094788 0.25 234.066193 0.102 234.079041 0.198 235.074234 5.366 236.094681 0.082 236.118378 3.365 237.10257 0.12 237.126328 0.066 239.117783 0.152 248.082077 0.191 249.089767 0.933 250.036392 0.249 250.073441 0.159 250.077774 0.235 250.082199 0.679 250.085526 0.343 250.091675 0.2 250.097534 100.0 250.109604 0.555 250.112793 0.58 250.117371 0.231 250.144592 0.241 250.159027 0.303 264.11319 1.142 265.121033 4.793 280.071991 0.342 280.086853 0.31 280.144592 55.411999 280.20224 0.279 280.216949 0.388 END IONS BEGIN IONS TITLE=CCMSLIB00010150962 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150962 SCANS=21238 56.049202 1.11 95.048813 0.395 117.057121 0.274 122.059654 1.487 133.075638 0.712 143.06012 0.942 144.067902 0.798 145.075638 0.874 148.075424 1.875 158.083542 0.958 159.091415 0.355 171.091476 0.419 173.520706 0.374 173.525024 0.305 181.075684 0.415 182.083496 0.405 195.09166 0.687 196.099609 0.386 207.079269 0.368 210.078506 0.417 221.095016 0.587 222.102646 3.609 224.093552 0.373 225.10228 1.429 235.074036 0.44 236.118301 1.944 239.11763 0.275 249.089386 0.356 250.036392 0.449 250.097519 76.639999 250.144592 0.436 250.159027 0.547 264.11322 1.127 265.121033 4.404 280.071991 0.617 280.086853 0.559 280.144592 100.0 280.20224 0.504 280.216949 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010150963 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150963 SCANS=21239 56.049202 1.448 95.048813 0.515 117.057121 0.357 122.059654 1.941 133.075638 0.929 143.06012 1.229 144.067902 1.041 145.075638 1.141 148.075424 2.446 158.083542 1.25 159.091415 0.464 171.091476 0.547 173.520706 0.487 173.525024 0.398 181.075684 0.542 182.083496 0.528 195.09166 0.896 196.099609 0.503 207.079269 0.48 210.078506 0.544 221.095016 0.766 222.102646 4.709 224.093552 0.487 225.10228 1.864 235.074036 0.574 236.118301 2.537 239.11763 0.358 249.089386 0.464 250.036392 0.586 250.097504 100.0 250.144592 0.568 250.159027 0.713 264.11322 1.47 265.121033 5.746 280.144623 4.082 END IONS BEGIN IONS TITLE=CCMSLIB00010150964 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150964 SCANS=21240 250.098541 0.462 265.120941 0.877 280.071991 0.617 280.086853 0.559 280.144592 100.0 280.20224 0.504 280.216949 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010150965 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150965 SCANS=21241 56.049168 1.41 95.04866 0.493 117.057121 0.357 122.059639 1.894 133.075729 0.929 143.060196 1.106 144.067947 1.041 145.075623 0.772 148.075409 2.302 158.083344 1.198 159.091354 0.464 171.091568 0.547 181.075684 0.542 182.083298 0.528 195.09169 0.602 196.099762 0.503 210.078552 0.544 221.095062 0.766 222.102585 4.709 224.093201 0.487 225.102219 1.738 235.074036 0.574 236.11824 2.537 239.11763 0.358 249.088913 0.464 250.035797 0.586 250.097397 100.0 250.14447 0.568 250.158829 0.713 264.11322 1.47 265.120911 5.746 280.144287 4.082 END IONS BEGIN IONS TITLE=CCMSLIB00010150966 PEPMASS=280.144 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=MCE-DRUG NAME=Verubulin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1 INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3 INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150966 SCANS=21242 250.098541 0.462 265.120941 0.877 280.071991 0.617 280.086853 0.559 280.144531 100.0 280.20224 0.504 280.216949 0.7 END IONS BEGIN IONS TITLE=CCMSLIB00010150967 PEPMASS=453.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=911417-87-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1 INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150967 SCANS=21243 50.357082 1.685 65.038528 6.604 72.080444 2.117 89.038506 1.808 90.033745 1.787 92.0494 0.821 95.048958 1.016 103.04158 1.223 104.049355 0.99 105.044693 1.137 117.044601 1.136 118.052498 1.075 130.039917 0.735 131.047684 0.737 133.063339 1.541 135.055206 1.316 144.055588 0.747 149.71347 2.408 149.715668 4.139 149.71875 1.788 149.721283 0.831 152.06192 1.272 154.065201 0.849 164.049789 0.88 165.057358 1.541 166.065155 2.255 167.073044 1.311 173.520844 2.164 173.523697 2.557 173.526154 2.302 178.06514 1.668 179.060486 1.634 179.072937 1.354 180.0681 0.75 180.080688 0.734 181.07608 1.817 183.079163 1.492 190.065125 0.837 191.06044 1.486 192.068176 12.219 193.076065 18.681 194.083801 0.932 203.060303 0.743 204.068283 1.139 205.076065 11.196 206.071381 4.237 206.083878 3.724 207.079193 4.297 208.087051 7.12 212.049561 1.139 217.076355 0.855 219.091782 1.251 220.086945 1.704 221.071045 10.974 230.071365 2.881 231.079483 0.741 232.087189 0.69 233.082413 3.022 234.090118 14.542 235.097656 1.465 238.065125 1.033 239.060379 0.862 240.068466 0.739 241.07608 0.715 242.084152 0.76 243.079193 0.688 248.082001 2.378 258.077576 0.828 259.085205 1.2 260.09317 0.93 261.065216 1.319 268.087158 1.882 269.09494 3.755 269.107513 0.95 270.102753 4.327 279.09201 1.096 280.08728 3.082 281.09494 4.938 282.103607 1.301 291.079285 0.906 292.087036 1.1 293.094971 2.062 294.102905 8.929 295.110626 9.601 296.118347 12.962 297.101105 1.83 297.113556 2.661 298.108978 2.496 298.121063 0.718 299.116608 3.938 307.097839 0.708 308.117859 2.818 309.11319 0.879 309.117065 1.182 310.108826 0.97 310.134857 2.165 319.098297 0.649 322.09726 0.785 322.108795 1.248 323.106567 1.119 323.116669 1.944 324.113647 3.291 324.124329 52.226002 325.109314 0.782 325.132294 100.0 326.12973 3.646 334.108673 0.712 336.123108 5.232 337.121094 1.228 337.130615 1.781 338.128693 6.694 338.138977 20.620001 352.119446 6.071 353.127258 15.973 354.135162 15.118 366.135223 14.31 394.131714 1.319 411.157837 1.191 453.203247 87.807999 END IONS BEGIN IONS TITLE=CCMSLIB00010150968 PEPMASS=453.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=911417-87-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1 INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150968 SCANS=21244 50.357082 1.918 72.080444 2.411 173.520889 2.464 173.523346 1.956 193.076141 2.348 205.075851 6.189 206.083817 4.23 208.087509 2.119 220.086945 1.941 221.07103 12.498 234.089264 1.403 235.09758 1.668 248.082062 2.259 261.065216 1.502 282.105255 1.481 294.104797 1.479 295.11087 1.401 296.117401 2.44 299.116241 2.047 308.117859 3.209 309.117065 1.347 310.134857 2.466 323.106873 1.275 324.124176 20.582001 325.132599 98.595001 326.131317 2.688 336.123108 5.958 337.129639 2.029 338.138031 23.483 352.119781 6.914 353.127411 18.190001 354.135498 17.218 366.135223 16.297001 394.131714 1.502 411.157837 1.356 453.203247 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150969 PEPMASS=453.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=911417-87-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1 INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150969 SCANS=21245 72.080444 2.445 173.520889 2.499 173.523346 1.984 193.076141 2.381 205.075851 6.277 206.083817 4.29 208.087509 2.149 220.086945 1.968 221.07103 12.676 234.089264 1.423 235.09758 1.692 248.082062 2.291 261.065216 1.523 282.105255 1.502 294.104797 1.5 295.11087 1.421 296.117401 2.475 299.116241 2.076 308.117859 3.254 309.117065 1.366 310.134857 2.501 323.106873 1.293 324.124176 20.875 325.132599 100.0 326.131317 2.727 336.123108 6.043 337.129639 2.058 338.138031 23.816999 352.119781 7.012 353.127411 18.450001 354.135498 17.462999 366.135223 16.528999 394.131714 1.524 411.157837 1.375 453.206177 1.418 END IONS BEGIN IONS TITLE=CCMSLIB00010150971 PEPMASS=453.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=911417-87-3 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1 INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150971 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150971 SCANS=21247 72.080589 2.445 173.520889 2.499 193.076477 2.05 205.076065 6.277 206.083817 3.767 220.086945 1.968 221.071213 12.676 234.089264 1.423 235.096771 1.631 248.082336 1.926 261.065216 1.523 282.105255 1.502 294.104797 1.5 295.11087 1.421 296.117401 2.475 299.116241 2.076 308.118225 3.254 309.117065 1.366 310.13504 2.501 323.106873 1.293 324.124573 20.875 325.132782 100.0 326.131317 2.727 336.124023 6.043 337.129639 2.058 338.138245 23.816999 352.120117 7.012 353.127716 18.450001 354.135651 17.462999 366.135498 16.528999 394.131714 1.524 411.157837 1.375 453.206177 1.418 END IONS BEGIN IONS TITLE=CCMSLIB00010150972 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150972 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150972 SCANS=21248 41.465641 1.801 41.467884 1.9 42.033825 1.045 44.049438 3.335 53.038666 0.237 54.046463 0.22 55.054211 0.41 61.010452 0.581 65.038513 0.97 67.041649 0.223 67.054024 2.01 68.049324 2.903 69.069603 0.854 70.064896 1.625 79.054062 1.987 80.04937 1.844 81.057152 2.027 81.069771 0.59 89.038483 0.55 91.054153 9.857 94.064949 1.411 95.049004 0.482 96.08065 11.215 102.046371 0.625 103.054085 0.713 104.0494 0.361 105.069885 0.426 106.065018 3.166 107.072853 2.875 109.064697 1.497 111.044136 0.279 115.054108 3.398 116.049416 2.541 117.057175 1.104 118.052429 0.303 118.065048 5.303 119.049049 4.435 119.059753 0.415 120.044342 1.666 128.049408 2.026 128.061813 0.739 129.044617 0.463 129.069534 1.196 130.052521 0.405 130.064972 5.455 131.048981 1.223 131.060364 0.571 131.072723 0.911 132.080627 1.257 133.075958 1.688 134.059998 0.569 140.049545 0.361 142.052567 0.362 142.065216 0.581 143.06041 1.096 143.072876 0.898 144.044312 1.12 144.080627 0.614 145.064896 0.416 145.075821 3.294 146.059967 4.174 147.055191 0.243 148.061554 0.617 149.707245 0.429 149.71344 0.68 149.716049 1.54 149.719666 0.512 149.723694 0.235 153.069778 0.633 154.06488 0.49 155.060165 1.219 155.085281 0.793 156.04425 0.516 156.068192 0.474 156.080872 0.891 157.064529 1.13 157.076111 0.729 158.059845 1.379 159.067612 0.445 159.079681 0.428 159.09169 2.721 161.070984 0.425 162.055008 0.22 165.06987 0.713 166.064529 0.425 167.073044 0.447 168.055618 0.414 168.080811 0.909 169.063385 0.719 169.076279 0.617 170.071762 0.458 171.055298 1.892 172.075562 1.591 173.070786 0.953 173.517532 0.476 173.522095 0.704 173.525162 0.719 173.528625 0.522 174.091263 0.764 179.060455 0.294 181.076218 0.232 182.060349 0.22 182.071381 0.307 182.097412 0.458 183.07991 0.585 184.061996 0.701 184.075912 1.516 184.087051 1.106 188.082275 0.428 189.065842 0.828 195.080414 1.025 196.074905 0.56 198.06633 1.295 198.092087 0.411 199.08667 1.639 201.102356 1.561 208.062698 0.446 209.07103 1.522 210.076324 1.06 210.092102 1.368 211.08696 0.934 212.107819 0.931 222.065674 0.534 232.087418 0.277 233.09491 0.327 233.107712 0.391 234.102768 0.277 234.951965 0.24 235.087112 0.502 236.107208 0.347 242.083939 0.274 243.079346 0.236 244.087021 0.648 245.095123 1.239 246.102921 0.714 247.086639 0.257 247.110413 2.014 248.118439 3.063 249.125992 1.322 250.133774 0.47 251.118057 0.446 256.086578 0.266 257.094849 0.493 258.102814 1.252 259.110962 1.063 260.118622 2.617 262.097778 3.554 262.134155 3.125 263.105835 0.387 264.113403 1.576 267.079315 0.305 268.087341 0.469 269.095062 0.375 270.102509 0.392 271.110901 0.594 272.116547 0.491 273.092041 0.883 274.09787 2.017 275.105927 6.108 276.113647 15.585 277.121399 1.979 278.129272 42.402 279.091827 0.341 280.08728 0.617 281.095154 0.641 281.10791 0.234 282.102905 0.863 283.110748 0.369 284.1185 1.147 285.12677 0.478 286.098083 0.919 286.102203 0.487 286.134399 3.222 287.1073 0.907 288.113678 1.593 289.11261 0.444 290.129517 4.536 294.955902 0.613 298.099274 0.409 298.133514 0.739 299.108551 0.612 300.1138 4.524 301.123932 2.389 302.129578 1.133 303.124786 0.814 305.140533 1.752 310.098022 0.239 312.113495 2.079 312.148987 0.383 313.121765 2.918 314.129303 15.542 314.164246 0.739 315.136871 0.364 315.141266 0.92 315.149414 0.602 316.14502 3.949 319.156311 0.441 326.130035 1.792 327.137756 0.952 328.14566 0.481 330.160828 2.564 340.14566 0.438 341.152771 1.27 342.160736 46.284 344.176483 6.234 346.191162 0.615 373.091644 0.773 373.157959 1.15 373.203613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150973 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150973 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150973 SCANS=21249 41.465641 1.801 41.467884 1.9 42.033772 1.045 44.049423 3.335 55.054161 0.41 61.010361 0.581 65.038124 0.404 67.053963 2.01 68.04924 2.903 69.069603 0.854 70.064896 1.625 79.053925 1.987 80.049126 0.735 81.05703 2.027 81.069771 0.59 91.053825 1.977 94.064835 1.411 95.048744 0.482 96.080566 11.215 103.053879 0.713 105.069916 0.426 106.064857 1.41 107.072556 0.803 109.064346 0.528 115.054016 3.398 117.056763 0.653 118.064827 2.079 119.048744 1.571 119.058655 0.39 128.049271 1.013 128.061691 0.739 129.069443 1.196 130.064896 5.455 131.048798 1.223 131.060394 0.481 131.072586 0.911 132.080521 1.257 133.075775 0.99 142.065292 0.581 143.060425 0.439 143.07254 0.469 144.080627 0.614 145.06488 0.404 145.075821 3.294 146.059814 3.388 148.061371 0.563 153.069778 0.633 154.064514 0.427 155.059784 0.869 155.085281 0.793 156.04422 0.516 156.068329 0.474 156.080826 0.891 157.064529 1.13 157.076294 0.448 158.059784 1.379 159.067337 0.445 159.079681 0.428 159.09169 2.721 165.06987 0.713 166.064529 0.425 167.073044 0.447 168.055618 0.414 168.080856 0.909 169.063019 0.458 169.076385 0.617 170.071762 0.458 171.055008 0.568 172.075562 1.591 173.070786 0.953 173.517532 0.476 173.521835 0.703 173.528625 0.522 174.091263 0.764 182.097412 0.458 183.080292 0.585 184.061996 0.701 184.075912 1.516 188.08226 0.428 189.065826 0.828 195.080414 1.025 196.074905 0.56 198.066376 1.295 198.092087 0.411 199.08667 1.639 201.102356 1.561 208.062698 0.446 209.07103 1.522 210.076324 1.06 210.092178 1.368 211.08696 0.934 212.107819 0.931 222.064865 0.482 235.087112 0.502 244.086609 0.648 245.095123 1.239 246.103027 0.53 247.110397 2.014 248.118484 3.063 249.125977 1.322 250.133438 0.47 251.118057 0.446 257.09494 0.493 258.102875 1.252 259.110962 1.063 260.118622 2.617 262.098633 0.768 262.134155 3.125 263.106689 0.387 264.113403 1.576 270.101044 0.392 271.110962 0.594 272.116547 0.491 273.092041 0.883 274.097992 0.689 275.106171 6.108 276.113861 15.585 277.121613 1.979 278.129486 42.402 284.118042 0.655 285.127197 0.478 286.098267 0.919 286.102203 0.487 286.134552 3.222 287.1073 0.907 288.113831 1.593 289.11261 0.444 290.129517 4.536 294.955902 0.613 298.100006 0.409 298.133514 0.739 299.108551 0.612 300.1138 4.524 301.123932 2.389 302.129578 1.133 303.124786 0.814 305.140533 1.752 312.113495 2.079 312.148987 0.383 313.122192 2.918 314.129517 15.542 314.163513 0.739 315.141266 0.92 316.145172 3.949 319.156311 0.441 326.130035 1.792 327.137756 0.952 328.14566 0.481 330.160828 2.564 340.14566 0.438 341.152771 1.27 342.160797 46.284 344.176483 6.234 346.191162 0.615 373.091644 0.773 373.157959 1.15 373.203613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150974 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150974 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150974 SCANS=21250 42.033699 4.527 44.049355 12.073 55.054161 1.774 61.010361 2.515 65.038124 1.75 67.053864 8.706 68.049171 12.573 69.069489 3.45 70.064789 7.038 79.053848 8.607 80.049126 3.181 81.056961 8.779 81.069809 2.066 91.053825 8.564 94.06472 6.11 95.048744 2.088 96.080429 34.841999 103.053879 3.087 105.069916 1.846 106.064857 6.108 107.072556 3.478 109.064346 2.288 115.05394 14.716 117.056763 2.827 118.064796 9.004 119.048744 6.805 119.058655 1.687 128.049271 4.388 128.061691 3.2 129.069443 5.178 130.064804 23.627001 131.048798 5.299 131.060394 2.085 131.072586 3.945 132.080521 5.444 133.075775 4.289 142.065002 2.399 143.060425 1.9 143.07254 2.031 144.080627 2.661 145.06488 1.751 145.075729 14.266 146.059814 14.673 148.061371 2.44 153.069778 2.74 154.064514 1.849 155.059784 3.763 155.085281 3.435 156.04422 2.234 156.068329 2.051 156.080826 3.86 157.064529 4.892 157.076294 1.941 158.059692 5.973 159.067337 1.927 159.079681 1.852 159.091537 11.783 165.06987 3.086 166.064529 1.842 167.073044 1.935 168.055618 1.794 168.080856 3.936 169.063019 1.983 169.076385 2.671 170.071762 1.985 171.055008 2.459 172.075577 6.892 173.070786 4.128 173.516815 1.84 173.528625 2.26 174.091309 3.311 182.097412 1.983 183.080292 2.536 184.061996 3.038 184.075729 6.564 188.08226 1.852 189.065826 3.586 195.079956 2.492 196.074905 2.424 198.06636 5.611 198.092087 1.781 199.086548 7.1 201.10257 2.144 208.062698 1.933 209.071121 6.591 210.075455 2.788 210.091843 5.497 211.086975 3.395 222.064865 2.088 235.087112 2.173 244.086609 2.807 245.095123 5.366 246.103027 2.296 247.110397 8.721 248.118515 13.265 249.1259 5.727 250.133438 2.033 251.118057 1.932 257.09494 2.136 258.102448 5.42 259.110962 4.603 260.118317 11.336 262.098633 3.327 262.134155 13.532 263.106689 1.677 264.113464 6.825 270.101044 1.698 271.110962 2.574 272.116547 2.124 273.092041 3.822 274.098236 2.985 275.106079 26.452 276.113739 67.122002 277.121613 3.477 278.129395 100.0 284.118042 2.837 285.127197 2.072 286.098267 3.981 286.134552 13.955 287.1073 3.93 288.113647 5.168 289.11261 1.925 290.129791 12.21 298.100006 1.77 298.133789 3.203 299.108002 2.651 300.113647 19.591 301.125122 4.348 302.129639 4.275 303.124786 3.528 312.113464 9.004 312.148987 1.659 313.121826 12.636 314.129486 54.191002 314.163452 2.091 316.144928 9.719 326.130127 7.761 327.136902 2.306 328.145782 1.743 340.144714 1.801 341.152802 5.5 342.160797 18.052 344.176544 2.365 END IONS BEGIN IONS TITLE=CCMSLIB00010150975 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150975 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150975 SCANS=21251 41.465641 1.801 41.467884 1.9 44.049465 0.476 96.08062 1.318 173.518188 0.476 276.113373 0.458 278.12973 7.832 314.13028 0.758 316.146729 0.58 330.161621 1.34 342.161102 34.181 344.177612 1.788 373.091644 0.773 373.157959 1.15 373.203613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150976 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150976 SCANS=21252 42.033947 0.946 44.049477 7.205 67.054131 2.722 68.049408 2.683 69.06971 1.844 70.065018 3.049 79.05407 2.218 81.057198 1.848 81.06974 1.275 94.06498 2.41 96.080658 24.231001 115.054253 2.369 118.064934 1.113 130.065262 2.718 132.080521 1.519 142.065567 1.256 145.076126 2.195 146.05986 1.382 155.085266 1.401 158.060028 1.02 159.092239 1.711 172.075546 1.651 173.521835 1.52 174.091202 1.042 184.076111 3.193 195.080673 2.215 198.066406 1.646 199.086838 2.838 201.102295 3.372 209.070847 1.726 210.076859 2.291 210.092484 2.955 211.08696 2.018 212.107819 2.011 248.118347 1.277 249.12619 1.137 258.103943 1.077 260.119385 2.394 262.134125 5.876 264.113342 2.427 274.097626 1.052 275.106445 4.196 276.113983 33.672001 277.121613 4.276 278.129486 91.612999 286.102203 1.052 286.134521 2.145 288.113983 3.443 290.129333 9.8 294.955902 1.325 298.13324 1.476 299.109222 1.08 300.114014 6.384 301.123413 5.162 302.129547 2.448 305.140533 3.786 312.113556 4.128 313.122894 3.431 314.129517 33.578999 314.163574 1.596 315.141266 1.989 316.145081 8.533 319.156311 0.952 326.129852 1.626 327.138245 2.058 328.145569 1.04 330.1604 5.54 340.146576 0.947 341.15274 1.834 342.160583 100.0 344.176147 13.47 346.191162 1.328 373.202728 5.041 END IONS BEGIN IONS TITLE=CCMSLIB00010150977 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150977 SCANS=21253 42.033699 4.527 44.049335 12.073 55.054161 1.774 65.038124 1.75 67.053864 8.706 68.049141 12.573 69.069489 3.45 70.064789 7.038 79.053848 8.607 80.049126 3.181 81.056961 8.779 81.069809 2.066 91.053825 8.564 94.06472 6.11 95.048744 2.088 96.080421 34.841999 103.053879 3.087 105.069916 1.846 106.064857 6.108 107.072556 3.478 109.064346 2.288 115.05394 14.716 117.056763 2.827 118.064796 9.004 119.048744 6.805 119.058655 1.687 128.049271 4.388 128.061691 3.2 129.069443 5.178 130.06485 23.627001 131.048798 5.299 131.060394 2.085 131.072586 3.945 132.080521 5.444 133.075775 4.289 142.065002 2.399 143.060425 1.9 143.07254 2.031 144.080627 2.661 145.06488 1.751 145.075729 14.266 146.059814 14.673 148.061371 2.44 153.069778 2.74 154.064514 1.849 155.059784 3.763 155.085281 3.435 156.04422 2.234 156.068329 2.051 156.080826 3.86 157.064529 4.892 157.076294 1.941 158.059692 5.973 159.067337 1.927 159.079681 1.852 159.091537 11.783 165.06987 3.086 166.064529 1.842 167.073044 1.935 168.055618 1.794 168.080856 3.936 169.063019 1.983 169.076385 2.671 170.071762 1.985 171.055008 2.459 172.075577 6.892 173.070786 4.128 173.516815 1.84 174.091309 3.311 182.097412 1.983 183.080292 2.536 184.061996 3.038 184.075729 6.564 188.08226 1.852 189.065826 3.586 195.079956 2.492 196.074905 2.424 198.06636 5.611 198.092087 1.781 199.086548 7.1 201.10257 2.144 208.062698 1.933 209.071121 6.591 210.075455 2.788 210.091843 5.497 211.086975 3.395 222.064865 2.088 235.087112 2.173 244.086609 2.807 245.095123 5.366 246.103027 2.296 247.110397 8.721 248.118515 13.265 249.1259 5.727 250.133438 2.033 251.118057 1.932 257.09494 2.136 258.102448 5.42 259.110962 4.603 260.118317 11.336 262.098633 3.327 262.134155 13.532 263.106689 1.677 264.113464 6.825 270.101044 1.698 271.110962 2.574 272.116547 2.124 273.092041 3.822 274.098236 2.985 275.10611 26.452 276.11377 67.122002 277.121613 3.477 278.129395 100.0 284.118042 2.837 285.127197 2.072 286.098267 3.981 286.134552 13.955 287.1073 3.93 288.113647 5.168 289.11261 1.925 290.12973 12.21 298.100006 1.77 298.133789 3.203 299.108002 2.651 300.113739 19.591 301.125122 4.348 302.129639 4.275 303.124786 3.528 312.113464 9.004 312.148987 1.659 313.121826 12.636 314.129456 54.191002 314.163452 2.091 316.144928 9.719 326.130127 7.761 327.136902 2.306 328.145782 1.743 340.144714 1.801 341.152802 5.5 342.160736 18.052 344.176544 2.365 END IONS BEGIN IONS TITLE=CCMSLIB00010150978 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150978 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150978 SCANS=21254 41.465641 1.801 41.467884 1.9 44.049465 0.476 96.08062 1.318 173.51915 0.446 276.113373 0.458 278.12973 7.832 314.13028 0.758 316.146729 0.58 330.161621 1.34 342.161102 34.181 344.177612 1.788 373.091644 0.773 373.157959 1.15 373.203613 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150979 PEPMASS=373.202 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=MCE-DRUG NAME=SB1317 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+ INCHIAUX=VXBAJLGYBMTJCY-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150979 SCANS=21255 42.033947 0.946 44.049477 7.205 67.054131 2.722 68.049408 2.683 69.06971 1.844 70.065018 3.049 79.05407 2.218 81.057198 1.848 81.06974 1.275 94.06498 2.41 96.08065 24.231001 115.054253 2.369 118.064934 1.113 130.065262 2.718 132.080521 1.519 142.065567 1.256 145.076126 2.195 146.05986 1.382 155.085266 1.401 158.060028 1.02 159.092239 1.711 172.075546 1.651 173.521545 1.52 174.091202 1.042 184.076111 3.193 195.080673 2.215 198.066406 1.646 199.086838 2.838 201.102295 3.372 209.070847 1.726 210.076859 2.291 210.092484 2.955 211.08696 2.018 212.107819 2.011 248.118347 1.277 249.12619 1.137 258.103943 1.077 260.119385 2.394 262.134125 5.876 264.113342 2.427 274.097626 1.052 275.106445 4.196 276.113922 33.672001 277.121613 4.276 278.129456 91.612999 286.102203 1.052 286.134521 2.145 288.113983 3.443 290.129333 9.8 298.13324 1.476 299.109222 1.08 300.114014 6.384 301.123413 5.162 302.129547 2.448 305.140533 3.786 312.113556 4.128 313.122894 3.431 314.129517 33.578999 314.163574 1.596 315.141266 1.989 316.145081 8.533 319.156311 0.952 326.129852 1.626 327.138245 2.058 328.145569 1.04 330.1604 5.54 340.146576 0.947 341.15274 1.834 342.160553 100.0 344.176147 13.47 346.191162 1.328 373.202728 5.041 END IONS BEGIN IONS TITLE=CCMSLIB00010150980 PEPMASS=440.164 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=MCE-DRUG NAME=501364-82-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12 INCHI=InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27) INCHIAUX=LTZVLHHIAUKGBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150980 SCANS=21256 41.026077 0.691 42.033875 0.429 44.049522 0.528 45.033539 0.101 48.905399 0.324 48.908283 0.414 50.015152 0.258 51.023014 0.167 54.033817 0.129 56.049492 6.278 57.057213 0.518 58.018311 0.201 58.065079 0.882 68.049423 0.372 70.065079 2.192 71.07296 0.222 72.080719 0.947 74.015068 0.861 75.022919 0.364 76.030716 0.589 77.038475 0.092 82.064995 0.565 83.072823 0.252 84.080734 0.431 86.015068 0.163 86.059959 0.576 87.022911 0.363 88.075638 1.371 95.04911 0.427 96.080765 0.424 98.015076 1.284 98.059982 0.34 99.022903 0.579 100.030731 0.36 100.075661 24.419001 100.078667 0.312 100.082397 0.407 101.083595 0.499 102.046394 0.25 102.091316 1.023 110.01506 0.214 111.022911 0.333 112.075668 2.004 113.10733 2.598 114.09137 2.327 115.054138 0.172 115.086586 0.304 119.049088 0.133 122.015091 0.581 123.022934 0.595 124.030762 0.296 125.038582 0.101 126.046341 0.296 126.091461 0.367 127.099159 0.939 128.106995 18.829 128.112503 0.157 129.044769 0.118 139.054153 0.106 141.102188 0.433 142.110062 0.45 143.117996 0.607 145.133698 1.217 149.706573 0.168 149.712738 0.229 149.715179 0.51 149.717865 0.331 149.720688 0.226 149.730087 0.098 150.046387 0.49 151.054276 0.267 152.062073 1.008 153.05722 0.256 163.054276 0.364 164.062057 0.365 165.069931 3.874 169.064926 2.935 170.06015 0.226 173.520615 0.089 173.523758 0.384 173.526031 0.344 174.04657 1.874 175.041885 0.193 175.054367 0.434 176.049759 0.148 176.06218 17.136 177.057449 2.864 177.070023 12.497 178.065247 1.224 178.077911 0.303 179.060532 0.4 179.072906 0.518 181.064743 0.086 187.054596 0.14 190.065155 0.546 191.073013 2.06 192.080811 1.005 193.06485 0.892 194.060059 0.213 195.080582 0.215 196.075928 0.098 201.057419 1.289 202.065277 3.444 203.061401 0.19 203.073105 18.75 204.069534 0.265 204.072372 0.129 204.080948 37.044998 204.092133 0.178 205.065002 1.738 205.076096 0.127 206.060333 0.374 207.079956 1.0 208.075989 0.154 214.065475 0.179 219.068085 1.365 220.075928 6.141 231.068237 0.927 232.021667 0.698 232.032806 0.47 232.062439 0.67 232.065216 0.61 232.076111 100.0 232.089935 0.535 232.093536 0.236 232.097519 0.142 232.119827 0.453 232.130478 0.612 233.083221 0.643 236.071075 0.711 248.070908 9.94 250.086334 0.395 261.1026 0.238 264.066193 3.001 280.043335 0.396 296.038025 2.888 353.09552 0.471 440.163849 20.000999 END IONS BEGIN IONS TITLE=CCMSLIB00010150981 PEPMASS=440.164 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=MCE-DRUG NAME=501364-82-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12 INCHI=InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27) INCHIAUX=LTZVLHHIAUKGBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150981 SCANS=21257 42.033855 0.497 44.049473 0.377 48.905399 0.375 48.908283 0.479 56.049435 1.856 57.057213 0.6 58.065079 1.021 68.049408 0.43 70.065018 2.136 71.07296 0.258 72.080666 0.69 82.064949 0.654 83.072823 0.292 84.080734 0.499 86.059959 0.667 88.075638 1.588 96.080765 0.49 98.059982 0.393 100.075638 26.035999 100.082397 0.471 101.083595 0.578 102.091316 1.184 112.075661 2.32 113.10733 3.009 114.09137 2.695 115.086586 0.352 126.091461 0.425 127.099174 1.087 128.106995 12.831 141.102188 0.501 142.110062 0.522 143.117996 0.703 145.133698 1.409 173.52623 0.398 203.073639 0.316 204.081314 3.021 207.079956 1.158 220.076447 0.811 231.068558 0.554 232.021667 0.808 232.032806 0.544 232.076248 100.0 232.119827 0.524 232.130478 0.709 233.082489 0.744 236.071182 0.823 248.071182 8.855 250.086334 0.457 261.1026 0.275 264.066254 3.475 280.043335 0.458 296.038025 3.345 353.09552 0.545 440.163849 23.160999 END IONS BEGIN IONS TITLE=CCMSLIB00010150982 PEPMASS=440.164 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=MCE-DRUG NAME=501364-82-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12 INCHI=InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27) INCHIAUX=LTZVLHHIAUKGBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150982 SCANS=21258 42.033855 0.497 44.049473 0.377 56.04937 1.856 57.057156 0.6 58.065022 1.021 68.049408 0.43 70.064972 2.136 72.080643 0.69 82.064911 0.654 84.080742 0.499 86.059914 0.667 88.075562 1.548 96.080772 0.49 98.05986 0.393 100.075584 26.035999 100.082642 0.471 102.091232 0.66 112.0756 2.32 113.107262 2.374 114.091316 2.087 126.091492 0.425 127.09903 0.468 128.106979 6.666 141.102417 0.289 145.133743 0.539 173.525833 0.398 203.073639 0.316 204.081314 3.021 220.076447 0.811 231.068558 0.554 232.021698 0.808 232.033218 0.544 232.076447 100.0 232.120224 0.473 232.130615 0.709 233.082428 0.744 236.071365 0.823 248.071426 8.855 250.087112 0.29 261.1026 0.275 264.066559 3.475 280.043823 0.379 END IONS BEGIN IONS TITLE=CCMSLIB00010150983 PEPMASS=440.164 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=MCE-DRUG NAME=501364-82-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12 INCHI=InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27) INCHIAUX=LTZVLHHIAUKGBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150983 SCANS=21259 48.905399 1.621 48.908283 2.069 100.075249 1.671 128.106491 2.615 173.525162 1.673 207.079254 1.393 232.075974 3.721 440.163879 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150984 PEPMASS=440.164 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=MCE-DRUG NAME=501364-82-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12 INCHI=InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27) INCHIAUX=LTZVLHHIAUKGBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150984 SCANS=21260 56.049572 1.106 57.057335 0.365 58.065178 0.738 70.065125 1.085 71.07296 0.321 72.080727 0.293 82.065041 0.383 83.072823 0.364 84.080719 0.362 86.060051 0.439 88.075706 1.981 96.08075 0.298 98.060173 0.303 100.075722 24.459999 100.082085 0.448 101.083595 0.721 102.09137 1.477 112.07576 1.766 113.107391 3.754 114.091415 3.362 115.086586 0.439 126.091423 0.353 127.099236 1.357 128.107025 16.01 141.102051 0.625 142.110062 0.651 143.117996 0.877 145.133682 1.758 173.527679 0.495 207.080154 1.445 232.021622 0.67 232.032181 0.451 232.076004 100.0 232.119461 0.654 232.130325 0.788 233.082565 0.924 236.070969 0.938 248.070892 8.934 250.085846 0.571 264.065918 3.801 280.042908 0.572 296.038025 4.173 353.09552 0.68 440.163696 3.319 END IONS BEGIN IONS TITLE=CCMSLIB00010150985 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150985 SCANS=21261 107.048744 4.509 149.705582 3.196 149.709106 2.626 149.710815 5.721 149.713455 11.998 149.716248 16.572001 149.719772 6.776 149.723282 2.786 149.727142 3.6 173.518326 6.177 173.523788 7.98 173.525894 6.442 173.529434 5.725 175.039154 6.262 279.12442 15.063 306.13797 8.005 334.141663 100.0 360.157196 4.847 419.19577 56.980999 461.241486 81.009003 END IONS BEGIN IONS TITLE=CCMSLIB00010150986 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150986 SCANS=21262 107.048744 4.509 173.518326 6.177 173.523438 7.98 173.529434 5.725 175.039154 6.262 279.12442 15.063 306.13797 8.005 334.141663 100.0 360.157196 4.847 419.19577 56.980999 461.241486 81.009003 END IONS BEGIN IONS TITLE=CCMSLIB00010150987 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150987 SCANS=21263 107.048744 4.509 173.517319 4.71 173.522812 7.98 175.039032 6.262 279.12442 15.063 306.13797 8.005 334.141418 100.0 360.157196 4.847 419.194672 11.993 END IONS BEGIN IONS TITLE=CCMSLIB00010150988 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150988 SCANS=21264 173.519104 7.625 419.197601 5.888 461.241425 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150989 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150989 SCANS=21265 173.5242 11.751 173.529434 10.048 175.039291 9.298 334.142212 77.810997 419.195831 100.0 461.242401 12.38 END IONS BEGIN IONS TITLE=CCMSLIB00010150992 PEPMASS=461.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Taselisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010150992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150992 SCANS=21268 173.529434 47.959999 334.141754 89.683998 419.195312 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010150993 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=MCE-DRUG NAME=arecoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150993 SCANS=21269 42.033749 1.324 43.041553 0.194 44.046864 0.904 44.049355 100.0 44.05164 3.847 44.053905 1.123 44.056492 0.248 46.994946 0.094 53.038479 1.694 55.054134 0.123 59.049011 0.736 61.010468 0.097 63.997509 0.369 67.054077 0.128 79.021034 0.925 81.033295 1.046 83.049072 0.038 94.064903 0.1 96.080742 0.109 113.059639 1.442 124.075668 0.826 156.102051 55.174999 156.132401 0.342 156.141144 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010150994 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=MCE-DRUG NAME=arecoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150994 SCANS=21270 42.033749 1.324 43.041553 0.194 44.046864 0.904 44.049355 100.0 44.05164 3.847 44.053905 1.123 44.056492 0.248 46.994946 0.094 53.038448 1.694 55.054134 0.123 59.048981 0.736 61.010468 0.097 63.997509 0.369 67.054024 0.128 79.021034 0.925 81.033272 1.046 94.064903 0.1 96.080696 0.109 113.059647 1.442 124.075691 0.826 156.102051 55.174999 156.132401 0.342 156.141144 0.149 END IONS BEGIN IONS TITLE=CCMSLIB00010150995 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=MCE-DRUG NAME=arecoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150995 SCANS=21271 42.033756 1.408 43.041553 0.207 44.046844 0.764 44.049366 100.0 44.05162 3.188 44.052765 2.539 44.053898 0.887 44.055191 0.475 44.056557 0.176 44.057823 0.173 46.994946 0.1 53.038456 1.802 55.054134 0.13 59.048973 0.783 61.010468 0.103 63.997494 0.392 67.054054 0.136 79.021034 0.317 81.033195 0.194 94.064903 0.106 96.080742 0.116 END IONS BEGIN IONS TITLE=CCMSLIB00010150996 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=MCE-DRUG NAME=arecoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150996 SCANS=21272 42.03373 0.825 44.046856 0.904 44.049335 100.0 44.051647 3.847 44.052685 2.752 44.05389 1.123 44.055233 0.348 44.056442 0.248 44.057869 0.166 53.038425 0.864 59.049011 0.141 63.997562 0.107 67.053986 0.108 79.021019 0.925 81.033272 1.046 96.080635 0.09 113.059616 1.278 124.075668 0.537 156.10202 12.506 END IONS BEGIN IONS TITLE=CCMSLIB00010150997 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=MCE-DRUG NAME=arecoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010150997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150997 SCANS=21273 42.033752 0.611 44.04689 0.801 44.04937 100.0 44.051643 4.05 44.052723 2.962 44.053936 0.953 44.055237 0.409 44.056503 0.208 44.05785 0.174 53.038494 0.345 79.021042 1.088 81.033295 0.706 113.059669 1.781 124.075706 1.02 156.102051 68.156998 156.132401 0.423 156.141144 0.184 END IONS BEGIN IONS TITLE=CCMSLIB00010150998 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010150998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150998 SCANS=21274 41.038647 0.145 42.033871 0.081 43.029137 18.790001 43.031197 0.1 44.036995 0.045 44.049435 0.269 44.979393 0.2 46.065182 0.07 46.519802 0.23 46.995041 0.687 49.010712 0.213 57.069889 1.219 58.982426 0.199 59.990234 0.612 61.010414 0.109 62.018326 0.265 68.021439 0.058 68.024277 30.183001 68.026421 0.357 69.044617 0.048 70.039978 0.054 71.060326 14.887 71.063263 0.19 74.005852 9.663 74.008286 0.106 76.008926 0.656 85.050827 2.874 91.032417 13.905 91.035408 0.172 91.037788 0.18 96.05558 13.883 96.058846 0.158 96.061012 0.169 99.001106 0.089 102.037193 0.567 110.0439 0.047 110.046104 2.335 113.082153 1.57 116.027679 5.74 116.032471 0.052 138.077454 5.545 140.093063 0.079 143.026093 0.061 144.059052 3.542 149.714066 0.111 149.716202 0.176 158.04953 7.164 163.959732 0.175 169.054367 0.059 171.057709 0.181 173.522507 0.146 173.525253 0.1 173.527328 0.093 179.954315 0.193 184.065475 0.104 186.030762 0.145 186.042053 0.523 186.049835 0.512 186.062134 0.096 186.065384 0.116 186.068161 0.263 186.071106 0.607 186.080948 100.0 186.088486 0.498 186.090759 0.694 186.093567 0.22 186.096268 0.142 186.099335 0.06 186.112 0.245 186.120438 0.477 186.131424 0.202 206.104599 0.161 242.081528 0.79 242.084427 0.374 242.11351 0.136 242.143829 39.891998 242.20282 0.246 END IONS BEGIN IONS TITLE=CCMSLIB00010150999 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010150999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010150999 SCANS=21275 41.038647 0.205 43.02911 8.647 43.031197 0.141 44.049389 0.38 46.518921 0.204 46.521461 0.194 46.994965 0.134 57.069889 1.726 61.010414 0.155 62.018326 0.375 68.024246 12.779 71.060287 15.391 71.063896 0.268 74.005806 4.724 85.050797 3.368 91.032394 15.845 91.037788 0.255 96.055534 13.268 96.061012 0.24 102.037186 0.695 110.046097 2.292 113.082138 1.634 116.027657 6.988 138.077454 4.876 144.059052 3.703 158.049591 3.689 163.959732 0.248 171.05777 0.187 173.522278 0.207 173.524963 0.142 173.527328 0.132 179.954315 0.273 184.065613 0.147 186.030762 0.205 186.042053 0.74 186.049835 0.725 186.061584 0.136 186.081024 100.0 186.11232 0.347 186.120438 0.675 186.131424 0.286 206.104599 0.227 242.081528 1.119 242.084427 0.529 242.11351 0.193 242.143829 56.474998 242.20282 0.348 END IONS BEGIN IONS TITLE=CCMSLIB00010151000 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151000 SCANS=21276 41.038647 1.295 43.02911 54.571999 43.031197 0.892 44.049332 2.4 46.994965 0.846 57.069851 10.892 61.010414 0.976 62.018326 2.368 68.024239 80.649002 71.060272 97.137001 71.063896 1.69 74.005806 29.811001 85.050797 21.257 91.032372 100.0 91.037788 1.61 96.055527 83.734001 96.061012 1.514 102.037117 4.384 110.046097 14.463 113.082085 10.311 116.027641 44.104 138.077423 30.775 144.059036 23.368 158.049545 23.281 171.057755 1.183 173.522278 1.304 173.527328 0.835 184.065613 0.928 186.061584 0.857 186.080933 66.552002 END IONS BEGIN IONS TITLE=CCMSLIB00010151001 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151001 SCANS=21277 44.049473 0.254 46.518902 0.204 46.521461 0.194 57.06995 0.756 68.024651 0.173 71.060387 1.274 91.032471 3.324 96.055656 0.922 102.037415 0.202 113.082336 0.423 116.027824 0.488 138.077591 1.057 144.059113 0.678 158.049698 1.606 171.057785 0.171 179.954163 0.182 186.030762 0.205 186.041992 0.74 186.04985 0.725 186.081009 100.0 186.11232 0.347 186.120422 0.675 186.131424 0.286 206.104599 0.227 242.081146 0.524 242.14389 13.7 END IONS BEGIN IONS TITLE=CCMSLIB00010151002 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151002 SCANS=21278 46.518948 0.235 57.069954 0.365 91.0326 0.442 158.049881 0.332 163.959732 0.41 173.524963 0.234 179.954407 0.451 186.030746 0.22 186.042145 0.775 186.049805 0.704 186.08107 100.0 186.112335 0.396 186.120468 0.693 242.081711 1.848 242.084427 0.874 242.11351 0.318 242.143799 93.314003 242.20282 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010151003 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151003 SCANS=21279 41.038647 1.295 43.029167 54.571999 57.069904 10.892 68.0243 80.649002 71.060341 97.137001 71.063896 1.69 74.005867 29.811001 85.050865 21.257 91.032433 100.0 91.037788 1.61 96.055595 83.734001 96.061012 1.514 102.037125 4.384 110.046165 14.463 113.082146 10.311 116.027702 44.104 138.077469 30.775 144.059082 23.368 158.049606 23.281 171.057755 1.183 173.522278 1.304 184.065613 0.928 186.080948 66.552002 END IONS BEGIN IONS TITLE=CCMSLIB00010151004 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151004 SCANS=21280 46.518902 0.204 46.521461 0.194 57.07003 0.756 68.024651 0.173 71.060471 1.274 91.032539 3.324 96.05574 0.922 102.037415 0.202 113.082336 0.423 116.027908 0.488 138.077652 1.057 144.05928 0.678 158.049805 1.606 171.057785 0.171 186.030762 0.205 186.041931 0.74 186.04985 0.725 186.081024 100.0 186.112442 0.347 186.120499 0.675 186.131424 0.286 242.143845 13.7 END IONS BEGIN IONS TITLE=CCMSLIB00010151005 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=MCE-DRUG NAME=Terbutryn [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNc1nc(NC(C)(C)C)nc(SC)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=3 SPECTRUMID=CCMSLIB00010151005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151005 SCANS=21281 46.518948 0.235 57.069954 0.365 91.0326 0.442 158.049881 0.332 173.524963 0.234 186.030746 0.22 186.04213 0.775 186.049805 0.704 186.081085 100.0 186.112335 0.396 186.120453 0.693 242.084427 0.874 242.143829 93.314003 242.20282 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010151006 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151006 SCANS=21282 41.038548 0.508 42.033867 0.587 43.017796 0.647 43.054218 0.354 44.0495 0.312 45.033524 0.205 51.022968 0.924 53.038601 0.51 55.017811 0.386 55.054146 1.118 56.049442 2.709 57.069813 0.316 65.038559 0.982 67.054131 0.604 68.049355 0.936 69.06971 0.613 71.08522 0.382 77.038551 0.593 78.046356 1.435 79.054153 3.874 81.06971 2.514 83.085388 0.314 89.038513 0.343 90.046364 0.892 91.054192 7.635 92.061928 0.423 93.069824 0.909 94.041283 0.157 95.049095 5.987 102.046371 1.085 103.054176 4.439 104.061989 0.859 105.033409 0.521 105.044678 1.05 105.069817 4.312 107.049088 3.142 107.085403 0.256 109.064728 0.226 112.112022 2.133 115.054214 5.355 116.062027 1.288 117.057281 0.624 117.069855 6.511 118.041229 0.974 118.065094 1.125 119.049095 2.737 119.072899 0.316 119.085396 0.378 120.056892 1.335 121.064743 4.318 122.072472 1.031 123.080696 0.314 126.127602 0.386 127.054344 0.268 128.062073 0.897 129.033508 0.153 129.069839 1.827 130.041336 0.395 130.065125 0.74 130.077667 0.26 131.049118 2.874 131.072983 1.927 131.085541 0.92 132.044235 0.149 132.056915 0.329 132.080734 1.724 133.052185 0.44 133.064774 3.144 133.088547 0.453 134.036209 0.349 134.072556 3.249 135.043991 3.231 135.080399 1.202 137.059814 0.835 143.049103 0.233 143.085602 0.358 144.056992 2.075 144.08078 0.898 145.052246 0.254 145.064804 7.909 145.088593 3.807 146.036224 0.171 146.060043 1.046 146.072617 5.408 146.096176 0.195 147.043961 0.336 147.067841 1.254 147.08046 1.345 148.05191 0.212 148.075653 1.702 148.088257 0.351 149.059738 1.561 149.096222 0.314 149.70282 0.149 149.706116 0.339 149.712875 0.359 149.714172 0.295 149.715866 0.621 149.719101 0.353 149.721405 0.366 149.727707 0.242 149.731934 0.145 150.067535 6.847 151.038956 0.398 151.075363 1.258 155.060349 0.243 157.065079 0.61 158.072784 0.857 159.067947 0.471 159.080536 2.389 160.075729 1.473 160.088333 17.528999 161.059769 2.882 161.083527 1.29 161.096298 1.16 162.067566 0.704 162.091385 3.969 163.062668 0.159 163.075394 0.593 164.083313 2.476 165.069962 0.241 165.09108 31.848 171.080872 0.35 172.075699 0.34 172.08847 1.148 173.060104 0.359 173.083649 0.735 173.096649 0.409 173.52301 0.519 173.525574 0.387 173.527191 0.133 173.529434 0.348 174.055115 0.549 174.067932 0.706 174.091583 1.4 175.062851 0.473 175.075577 0.809 175.099396 0.193 176.067841 0.264 176.070724 2.95 176.083435 9.381 176.107132 0.177 177.076065 0.329 177.078568 1.777 177.091187 13.513 178.099152 0.574 179.107056 2.164 187.099319 0.32 188.070694 1.346 188.083511 2.543 188.107162 1.203 189.054672 0.293 189.078644 0.271 189.091354 2.635 189.11496 2.06 190.082428 0.14 190.08638 13.574 190.099014 0.342 191.094147 3.96 191.098358 0.207 191.102661 0.632 191.106781 43.118999 192.065475 0.332 192.102051 10.778 192.121964 0.299 194.117432 0.431 201.0914 0.507 203.106949 2.73 204.102203 0.808 205.110016 5.805 205.122467 0.423 206.081223 0.804 206.101181 0.329 206.106277 0.165 206.117798 26.864 218.118744 0.671 219.101913 2.862 220.120911 0.16 220.133469 33.597 232.146637 0.701 245.153717 0.32 247.17012 1.174 274.180267 0.284 275.164703 0.525 276.196594 4.708 318.118561 0.698 318.139252 0.426 318.206696 100.0 318.293243 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010151007 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151007 SCANS=21283 41.038548 0.508 42.033798 0.395 43.017796 0.647 43.054218 0.354 44.0495 0.312 55.017704 0.386 55.054104 1.118 56.049366 1.253 57.069813 0.316 67.054131 0.604 68.049332 0.936 69.06971 0.613 71.08522 0.382 79.054062 1.248 81.06971 2.514 83.085388 0.314 91.054253 1.262 103.054192 0.757 105.069763 2.455 107.049095 0.486 112.112022 2.133 115.054535 0.391 117.069901 0.933 118.041161 0.371 119.049286 0.333 120.056946 0.414 121.064758 2.891 123.080811 0.314 126.127602 0.386 128.062302 0.457 129.069824 0.898 131.04924 0.438 131.073441 0.372 131.085556 0.92 133.064835 1.679 134.036163 0.349 134.072662 1.443 135.044113 0.935 135.080444 1.202 137.059906 0.835 143.085602 0.358 144.057159 0.658 145.064896 2.008 146.060364 0.308 146.0728 2.121 147.080582 1.345 148.075577 0.471 149.059891 1.364 149.09642 0.314 150.067596 6.847 151.075394 1.258 157.065308 0.61 158.072906 0.857 159.080704 2.389 160.088409 17.528999 161.059937 1.58 161.083237 0.676 161.096558 1.16 162.067688 0.649 162.091537 0.712 163.0755 0.593 164.08345 1.531 165.091217 21.004 171.080872 0.35 172.088516 1.148 173.060364 0.359 173.096649 0.409 173.52269 0.519 173.529434 0.348 174.067932 0.706 174.091751 1.4 175.075699 0.809 176.067841 0.264 176.070419 0.761 176.083664 9.381 177.076065 0.329 177.078308 0.588 177.091461 7.114 178.099396 0.497 179.107117 2.164 188.083588 2.543 188.107162 1.203 189.091415 2.635 189.115036 2.06 190.086594 6.342 191.106949 26.733 192.102173 6.512 192.121964 0.299 194.117432 0.431 201.0914 0.507 203.10701 2.73 204.102386 0.808 205.110184 3.738 206.101181 0.329 206.118057 14.729 218.118744 0.671 219.102219 1.898 220.133698 23.155001 232.146637 0.701 245.153717 0.32 247.17012 1.174 274.180267 0.284 275.164703 0.525 276.196594 4.708 318.118561 0.698 318.139252 0.426 318.206696 100.0 318.293243 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010151008 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151008 SCANS=21284 41.038521 2.896 42.033798 2.256 43.017776 3.691 43.054218 2.019 44.0495 1.777 55.017704 2.203 55.054134 6.381 56.049362 7.147 57.069778 1.804 67.054077 3.447 68.049362 5.339 69.069717 3.275 79.054039 7.119 81.06974 13.931 91.054253 7.202 103.054192 4.317 105.069771 14.005 107.049095 2.775 112.112076 11.509 115.054535 2.232 117.069901 5.324 118.041161 2.114 119.049286 1.9 120.056946 2.365 121.064789 16.490999 123.080811 1.793 128.062302 2.61 129.069824 5.122 131.04924 2.499 131.073441 2.124 131.085602 5.248 133.06488 9.58 134.036163 1.993 134.072708 8.229 135.044113 5.332 135.080521 6.858 137.059906 4.765 143.085602 2.04 144.057053 3.756 145.064896 11.458 146.060364 1.755 146.072723 12.101 147.080582 7.672 148.075577 2.687 149.059875 7.779 149.09642 1.794 150.067642 39.061001 151.075455 7.179 157.065308 3.478 158.072906 4.888 159.08075 13.628 160.08844 100.0 161.059937 9.014 161.083466 3.854 161.096588 6.616 162.067734 3.704 162.091537 4.062 163.075821 3.384 164.083389 8.737 165.091309 67.025002 171.080872 1.996 172.088547 6.551 173.060364 2.051 173.096649 2.332 173.523422 2.963 174.068085 4.028 174.091736 7.989 175.075775 4.616 176.070419 4.341 176.08374 53.514999 177.078308 3.354 177.091568 34.997002 178.099396 2.837 179.107193 5.893 188.083694 14.141 188.107376 6.015 189.091522 15.034 189.115158 8.405 190.086639 36.181 191.107071 96.044998 192.102219 20.417 201.091537 1.966 203.106979 5.302 204.102448 3.692 205.110275 11.07 206.118271 37.509998 219.102692 1.718 220.134094 15.987 END IONS BEGIN IONS TITLE=CCMSLIB00010151009 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151009 SCANS=21285 165.091217 4.866 173.521652 0.418 173.528595 0.348 177.09053 0.31 189.091431 0.575 191.106689 0.828 192.102249 1.266 206.117844 2.46 219.102112 0.96 220.13353 16.149 245.15361 0.31 247.169815 0.392 275.164856 0.525 276.19635 4.708 318.118561 0.698 318.139252 0.426 318.206665 100.0 318.293243 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010151010 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151010 SCANS=21286 41.038597 0.968 43.017826 1.553 44.049496 1.141 55.05402 1.621 56.049374 2.574 57.069851 1.102 67.054253 0.972 68.049301 3.444 69.069702 2.292 71.08522 1.428 79.054131 1.424 81.069679 9.403 83.085388 1.176 105.069733 3.461 112.111969 7.981 121.064651 2.728 126.127602 1.444 131.085449 1.171 133.064758 2.911 134.07251 1.652 135.080292 2.415 144.057449 1.004 146.073105 1.785 149.059952 2.126 150.067535 17.257 151.075272 2.426 159.080566 3.548 160.088318 22.025999 161.082748 1.191 161.096512 2.522 162.067612 1.179 163.074936 1.272 164.083527 4.054 165.091171 78.57 172.088486 3.974 173.522873 1.317 173.530441 1.092 174.067764 2.585 174.091797 1.987 175.075546 1.381 176.067841 0.987 176.083496 14.245 177.076065 1.231 177.091385 26.611 179.107071 8.094 188.083496 9.511 188.106964 4.499 189.091309 9.476 189.11496 7.706 190.086456 7.629 191.106888 100.0 192.102142 24.358 192.121964 1.118 194.117432 1.611 201.091309 1.898 203.107025 10.21 204.102341 3.022 205.110138 13.982 206.101181 1.233 206.118011 55.096001 218.118744 2.509 219.102203 7.102 220.133774 86.612999 232.146637 2.62 245.153809 1.196 247.170227 4.393 274.180267 1.061 275.16452 1.448 276.19693 13.987 318.207306 19.167 END IONS BEGIN IONS TITLE=CCMSLIB00010151011 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151011 SCANS=21287 41.038521 2.896 42.033798 2.256 43.017796 3.691 43.054218 2.019 44.0495 1.777 55.017704 2.203 55.054134 6.381 56.049362 7.147 57.069778 1.804 67.054077 3.447 68.049362 5.339 69.069756 3.275 79.054039 7.119 81.069748 13.931 91.054253 7.202 103.054192 4.317 105.069771 14.005 107.049095 2.775 112.112076 11.509 115.054535 2.232 117.069901 5.324 118.041161 2.114 119.049286 1.9 120.056946 2.365 121.064812 16.490999 123.080811 1.793 128.062302 2.61 129.069824 5.122 131.04924 2.499 131.073441 2.124 131.085602 5.248 133.06488 9.58 134.036163 1.993 134.072708 8.229 135.044113 5.332 135.080521 6.858 137.059906 4.765 143.085602 2.04 144.057053 3.756 145.064896 11.458 146.060364 1.755 146.072815 12.101 147.080582 7.672 148.075806 2.687 149.059875 7.779 149.09642 1.794 150.067657 39.061001 151.075455 7.179 157.065308 3.478 158.072906 4.888 159.08075 13.628 160.088455 100.0 161.059937 9.014 161.083511 3.854 161.096588 6.616 162.067734 3.704 162.091537 4.062 163.075821 3.384 164.083389 8.737 165.091339 67.025002 171.080872 1.996 172.088547 6.551 173.060364 2.051 173.096649 2.332 173.523712 2.963 174.068085 4.028 174.091736 7.989 175.075775 4.616 176.070663 4.341 176.083725 53.514999 177.091583 34.997002 178.099396 2.837 179.107193 5.893 188.083694 14.141 188.107376 6.015 189.091522 15.034 189.115158 8.405 190.086761 36.181 191.107086 96.044998 192.102356 20.417 201.091537 1.966 203.106979 5.302 204.102448 3.692 205.110352 11.07 206.118301 37.509998 219.102692 1.718 220.134033 15.987 END IONS BEGIN IONS TITLE=CCMSLIB00010151012 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151012 SCANS=21288 165.091278 4.866 173.528595 0.348 177.09053 0.31 189.091431 0.575 191.106689 0.828 192.102249 1.266 206.117844 2.46 219.102112 0.96 220.133575 16.149 245.15361 0.31 247.169815 0.392 275.164856 0.525 276.19635 4.708 318.118561 0.698 318.139252 0.426 318.206665 100.0 318.293243 0.685 END IONS BEGIN IONS TITLE=CCMSLIB00010151013 PEPMASS=318.206 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=MCE-DRUG NAME=TETRABENAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151013 SCANS=21289 41.038597 0.968 43.017826 1.553 44.049496 1.141 55.05402 1.621 56.049374 2.574 57.069851 1.102 67.054253 0.972 68.049301 3.444 69.069702 2.292 71.08522 1.428 79.054131 1.424 81.069695 9.403 83.085388 1.176 105.069733 3.461 112.111969 7.981 121.064651 2.728 126.127602 1.444 131.085449 1.171 133.064758 2.911 134.07251 1.652 135.080292 2.415 144.057449 1.004 146.073105 1.785 149.059952 2.126 150.067566 17.257 151.075272 2.426 159.080566 3.548 160.088318 22.025999 161.082748 1.191 161.096512 2.522 162.067612 1.179 163.074936 1.272 164.083527 4.054 165.091171 78.57 172.088486 3.974 173.522873 1.317 174.067764 2.585 174.091797 1.987 175.075546 1.381 176.067841 0.987 176.083496 14.245 177.091385 26.611 179.107071 8.094 188.083496 9.511 188.106964 4.499 189.091309 9.476 189.11496 7.706 190.086426 7.358 191.106888 100.0 192.102158 24.358 192.121964 1.118 194.117432 1.611 201.091309 1.898 203.106903 10.21 204.102341 3.022 205.110184 13.982 206.101181 1.233 206.118042 55.096001 218.118744 2.509 219.102203 7.102 220.133789 86.612999 232.146637 2.62 245.153809 1.196 247.170227 4.393 274.180267 1.061 275.16452 1.448 276.19693 13.987 318.207367 19.167 END IONS BEGIN IONS TITLE=CCMSLIB00010151014 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151014 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151014 SCANS=21290 41.038635 0.411 42.010094 0.19 42.033985 0.176 43.017834 0.425 45.033485 0.467 46.065136 49.410999 46.068005 0.89 48.766129 0.186 50.015148 0.361 51.022942 2.484 52.030766 0.589 53.002216 0.377 53.038589 24.627001 54.04644 0.388 55.017849 1.979 55.054222 1.29 62.01511 0.356 63.022907 2.864 64.030716 0.542 65.038544 26.091 66.009926 0.408 66.046356 4.083 67.01783 0.179 67.054184 1.957 68.02562 3.431 68.061989 0.271 68.997086 0.58 69.033447 0.455 71.012688 0.749 71.04908 0.332 75.022972 0.203 75.044067 0.189 76.030685 0.478 77.038513 2.658 78.046349 2.438 79.017792 0.72 79.054115 7.368 81.03344 16.122999 81.069771 3.759 82.041252 0.261 83.049088 2.355 89.038521 1.217 91.054169 83.065002 91.057014 1.197 91.059921 0.387 92.02562 3.629 93.03344 5.627 94.004883 0.73 94.041252 2.033 95.012672 0.474 95.049088 14.742 96.020531 3.303 96.056892 6.493 97.028358 0.972 98.036125 0.269 99.043999 0.447 102.046303 0.524 103.054169 1.33 105.033447 0.847 105.044701 2.005 105.069832 0.372 106.041267 0.938 107.012718 4.83 107.049103 0.668 108.020515 1.345 108.056938 1.528 109.028389 5.572 109.064728 5.887 110.036194 0.556 111.044022 14.086 111.080353 1.44 112.015457 0.51 113.059616 1.178 115.054176 9.544 116.061989 9.952 121.028366 5.574 121.039566 0.358 122.036179 5.891 123.044006 6.396 124.051842 7.099 125.023445 0.198 125.059738 1.767 126.046387 0.337 126.067528 0.759 127.038902 2.776 128.062012 2.217 129.069824 6.347 131.079575 0.542 131.085526 100.0 131.087769 1.074 131.0905 0.827 131.093079 0.28 131.108383 0.398 133.064804 0.299 134.036362 0.887 135.044022 0.36 136.015518 0.19 137.023361 5.727 137.059769 1.694 138.067535 10.358 139.038956 22.106001 139.075363 14.322 149.704163 0.264 149.71106 0.406 149.713394 0.53 149.716095 1.243 149.719589 0.424 149.721909 0.354 149.727615 0.265 150.031342 0.209 151.038971 5.725 152.032455 0.367 152.046799 17.643 153.018204 0.389 153.054672 0.563 154.055023 0.458 154.062393 74.418999 154.069763 0.617 154.071808 0.184 155.033859 0.518 156.041763 0.222 165.01857 0.192 167.070465 11.264 168.041916 0.26 169.086014 20.957001 173.521164 0.579 173.524307 0.613 173.52652 0.543 173.530563 0.57 176.143982 0.422 181.049301 0.251 183.028931 5.259 185.081009 4.318 195.050186 0.681 195.054825 0.626 195.056992 0.773 195.061234 0.996 195.065323 96.886002 195.073654 0.202 195.075897 0.454 195.079025 0.202 195.106903 0.476 198.052429 14.731 213.07608 40.945 213.087982 0.184 225.076019 0.264 343.15448 47.698002 388.212555 3.065 END IONS BEGIN IONS TITLE=CCMSLIB00010151015 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151015 SCANS=21291 43.017765 0.621 45.033417 0.522 46.065136 72.192001 46.068005 1.301 46.069855 0.657 53.038494 2.193 55.054092 0.605 65.03846 1.848 66.046364 0.532 77.038437 1.939 79.054031 10.072 81.03334 4.42 81.069717 5.492 91.05407 51.561001 91.060181 0.566 93.033325 0.598 94.041176 1.359 95.048996 4.265 96.056808 4.853 103.054138 1.048 105.044746 0.587 106.041161 0.563 107.049095 0.975 108.056915 1.697 109.028458 1.078 109.06469 8.601 111.044121 0.73 111.08033 2.104 113.05957 1.722 115.054199 1.459 116.06192 6.284 122.03614 5.464 123.043968 1.233 124.051819 10.371 125.060028 0.771 129.069778 9.274 131.085556 77.872002 131.108383 0.582 134.036499 1.296 135.044022 0.526 137.023499 1.895 137.060089 0.579 138.067596 6.094 139.039108 3.148 139.075363 20.926001 151.039139 1.954 152.032455 0.537 152.046814 25.778 154.0625 40.757 167.070526 16.457001 169.086105 6.414 173.519547 0.701 173.520981 0.846 173.526459 0.793 173.530563 0.833 176.143982 0.616 183.028976 1.206 185.081055 4.086 195.049637 0.995 195.06546 100.0 195.106903 0.695 198.052704 7.66 213.076126 59.821999 343.15448 69.690002 388.212555 4.478 END IONS BEGIN IONS TITLE=CCMSLIB00010151016 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151016 SCANS=21292 43.017765 0.677 45.033417 0.569 46.065056 64.593002 46.067539 1.418 46.069855 0.716 53.038494 2.391 55.054092 0.659 65.03846 2.014 66.046364 0.58 77.038437 2.113 79.054031 10.979 81.03334 4.818 81.069717 5.987 91.05407 56.205002 91.060181 0.617 93.033325 0.652 94.041176 1.481 95.048996 4.649 96.056808 5.29 103.054138 1.143 105.044746 0.64 106.041161 0.614 107.049095 1.063 108.056915 1.85 109.028458 1.175 109.06469 9.376 111.044121 0.796 111.08033 2.294 113.05957 1.877 115.054199 1.591 116.06192 6.85 122.03614 5.957 123.043968 1.344 124.051819 11.306 125.060028 0.84 129.069778 10.109 131.08551 49.256001 134.036499 1.412 135.044022 0.574 137.023499 2.066 137.060089 0.632 138.067596 6.643 139.039108 3.431 139.075363 22.809999 151.039139 2.13 152.032455 0.585 152.046814 28.1 154.062485 44.428001 167.070526 17.940001 169.086105 4.26 173.521774 0.922 173.526459 0.865 183.028976 1.314 185.081055 4.454 195.065521 100.0 195.107208 0.622 198.052719 8.35 END IONS BEGIN IONS TITLE=CCMSLIB00010151017 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151017 SCANS=21293 46.065178 100.0 131.085632 84.242996 154.062698 1.629 169.086227 3.585 173.519547 0.971 173.530289 0.91 176.143921 0.854 195.049637 1.378 195.065552 95.986 213.076233 77.025002 343.154633 96.533997 388.212555 6.203 END IONS BEGIN IONS TITLE=CCMSLIB00010151018 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151018 SCANS=21294 46.065166 62.494999 46.068825 0.741 131.085526 77.872002 131.108383 0.582 154.062485 2.991 169.08606 6.414 173.520096 0.771 173.530792 0.833 176.144043 0.573 195.065338 100.0 195.106644 0.695 198.052521 0.843 213.076019 59.821999 343.153992 17.462 END IONS BEGIN IONS TITLE=CCMSLIB00010151019 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151019 SCANS=21295 43.017765 0.677 45.033417 0.569 46.065063 64.593002 46.067539 1.418 46.068729 1.368 46.069855 0.716 53.038494 2.391 55.054092 0.659 65.03846 2.014 66.046364 0.58 77.038437 2.113 79.054039 10.979 81.03334 4.818 81.069733 5.987 91.054085 56.205002 91.060181 0.617 93.033325 0.652 94.041176 1.481 95.048988 4.649 96.056808 5.29 103.054138 1.143 105.044746 0.64 106.041161 0.614 107.049095 1.063 108.056915 1.85 109.028458 1.175 109.064713 9.376 111.044121 0.796 111.08033 2.294 113.05957 1.877 115.054199 1.591 116.061943 6.85 122.036148 5.957 123.043968 1.344 124.051826 11.306 125.060028 0.84 129.069794 10.109 131.085526 49.256001 134.036499 1.412 135.044022 0.574 137.023499 2.066 137.060089 0.632 138.067612 6.643 139.039108 3.431 139.075378 22.809999 151.039139 2.13 152.032455 0.585 152.046844 28.1 154.0625 44.428001 167.070541 17.940001 169.086105 4.26 173.526459 0.865 183.028976 1.314 185.0811 4.454 195.065536 100.0 195.107208 0.622 198.052719 8.35 END IONS BEGIN IONS TITLE=CCMSLIB00010151020 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151020 SCANS=21296 46.065201 100.0 46.067089 1.691 131.085663 84.242996 154.062698 1.629 169.086227 3.585 173.530289 0.91 176.143921 0.854 195.049637 1.378 195.065582 95.986 213.076248 77.025002 343.154602 96.533997 388.212555 6.203 END IONS BEGIN IONS TITLE=CCMSLIB00010151021 PEPMASS=388.212 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=MCE-DRUG NAME=trimebutine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151021 SCANS=21297 46.065193 62.494999 46.067184 0.866 46.068825 0.741 131.085556 77.872002 131.108383 0.582 154.062485 2.991 169.086075 6.414 173.530792 0.833 195.065323 100.0 195.106644 0.695 198.052521 0.843 213.075989 59.821999 343.153839 17.462 END IONS BEGIN IONS TITLE=CCMSLIB00010151022 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151022 SCANS=21298 41.026077 0.041 41.038666 8.041 42.033932 0.317 43.017937 0.038 43.029179 0.125 43.054314 9.713 43.056412 0.034 43.355797 0.531 43.358238 0.391 44.049541 0.884 46.065144 0.38 47.068596 0.051 50.514839 0.024 51.022957 0.104 52.01825 0.128 53.002129 0.329 53.01347 0.057 53.038651 0.167 54.772167 0.064 55.01783 0.084 55.054276 0.112 56.049511 0.843 57.033539 0.128 57.044796 3.385 57.057331 0.453 58.028778 1.031 58.065098 0.892 58.781334 0.057 59.049118 0.957 61.779961 0.045 63.022945 0.135 64.018196 0.045 65.038582 0.503 66.033867 0.03 66.041908 0.046 66.046394 0.033 67.041626 0.358 68.013107 0.041 68.025734 0.033 68.049484 0.037 69.033463 7.129 69.035652 0.076 69.044731 0.083 70.065117 0.34 71.036652 0.029 71.040817 0.063 71.043564 0.148 71.046005 0.072 71.049072 84.472 71.052582 1.326 71.056061 0.843 71.05809 0.564 71.060982 0.245 71.063416 0.112 71.072975 0.041 72.080742 0.32 75.022896 0.081 76.018112 0.04 76.030724 0.073 77.026009 0.039 77.038612 0.051 78.033813 0.603 79.017822 0.036 79.029045 0.247 79.041687 0.06 79.054298 0.058 80.013115 0.09 80.049507 0.26 81.033524 0.189 82.028778 0.062 82.065094 1.287 85.052238 0.04 86.060036 3.196 86.062424 0.041 88.018097 0.025 90.033844 0.637 91.041679 0.167 91.054153 0.144 92.036835 0.059 92.049492 0.694 92.057457 0.067 93.033585 0.038 93.044739 0.032 95.04921 0.072 96.044395 0.029 97.549438 0.058 97.557129 0.052 99.044022 0.127 100.075668 3.672 102.033821 0.118 103.029091 0.06 103.041611 0.198 104.036873 0.062 104.049477 0.112 105.044762 2.244 105.046997 0.024 106.028763 0.29 106.052589 0.233 107.036629 0.062 107.060448 0.108 108.044464 0.177 110.060097 0.081 111.044098 0.103 112.075508 0.077 115.029083 0.11 116.036842 0.033 117.044785 0.615 118.028801 0.092 118.052551 0.362 118.065147 0.104 119.024216 0.03 119.036598 0.124 119.047768 0.062 119.060432 1.351 120.008057 0.043 120.031944 0.027 120.044434 2.204 121.028214 0.029 121.039658 0.083 122.036224 0.048 128.049454 0.035 128.070618 1.369 129.032135 0.063 129.044769 0.827 130.028885 0.039 130.039978 0.191 130.052582 0.524 131.024063 0.156 131.06041 0.135 131.085571 0.276 132.044357 0.056 132.055649 0.137 132.068161 0.081 132.088806 0.234 133.028534 0.035 133.039703 3.223 133.045746 0.025 133.052368 0.03 133.063553 0.036 133.075989 0.064 133.092072 0.089 134.023712 0.523 134.047546 0.279 134.060028 0.077 134.071457 0.025 135.03154 0.211 135.055374 0.54 136.03949 0.055 137.034683 0.046 139.075211 0.051 140.042389 0.063 141.032135 0.187 141.043381 0.028 142.040024 0.087 143.060364 0.108 144.055725 0.195 145.039703 0.597 145.050934 0.026 145.063614 0.113 145.076157 0.318 146.023712 0.133 146.047531 0.264 146.058746 0.337 146.071381 0.143 147.019058 0.051 147.031555 0.982 147.049911 0.078 147.055328 11.013 147.057861 0.032 147.062378 0.076 147.066452 0.472 147.079102 0.037 148.039383 0.481 148.063126 0.081 148.074417 0.161 149.034607 0.041 149.071014 0.175 149.701584 0.031 149.708633 0.054 149.710739 0.061 149.7155 0.123 149.717834 0.076 149.722275 0.056 149.728989 0.03 150.055023 1.327 151.050323 0.169 152.046539 0.059 154.062561 0.089 155.066116 0.117 156.055756 0.529 156.067413 0.049 156.071136 0.219 156.081619 0.032 156.085495 0.107 156.090027 0.111 156.092316 0.132 156.094345 0.739 156.101959 100.0 156.109497 0.574 156.111847 0.329 156.116043 0.064 156.120529 0.059 156.12561 0.245 156.13205 0.287 156.140854 0.094 156.145752 0.023 156.15625 0.022 157.039734 0.142 157.063553 0.068 157.105408 0.032 158.034927 0.06 158.047607 0.079 158.058807 0.084 158.071365 0.082 159.019028 0.102 159.042847 0.164 159.055328 0.227 160.050629 0.524 160.087006 0.066 161.034653 5.462 161.042587 0.038 161.058624 0.035 161.070984 0.253 161.082352 0.183 162.042511 0.354 162.055161 0.035 162.06636 0.172 162.090134 0.415 163.050354 1.631 163.062927 0.039 163.097946 0.057 164.034439 0.025 164.070724 0.027 165.029617 0.051 168.055634 0.064 169.027252 0.037 171.019104 0.022 172.050751 0.638 173.034775 1.603 173.058563 0.603 173.07103 0.043 173.082413 1.245 173.523163 0.083 173.526047 0.068 173.528656 0.063 173.531219 0.056 174.042755 0.049 174.053909 0.24 174.066422 0.855 174.090179 0.604 175.041519 0.049 175.0504 7.637 175.059326 0.043 175.061676 0.203 175.098083 0.033 176.045486 0.025 176.058182 0.7 176.069504 0.252 176.08226 0.041 177.029648 0.314 177.06601 2.959 177.077362 0.038 178.037476 0.022 178.061356 0.105 179.045273 0.089 184.050491 0.041 184.074387 0.057 185.034729 0.087 185.082352 0.424 186.030029 0.303 186.066284 0.122 186.090103 0.23 187.037857 0.507 187.050323 0.394 187.097916 0.034 188.045624 1.184 188.08197 0.029 189.02977 0.025 189.053406 0.05 189.065964 0.65 189.077271 0.576 190.061188 0.119 190.085236 0.243 191.045288 0.782 191.071121 0.031 191.078247 0.134 191.081528 4.226 191.092941 1.706 195.065369 0.243 196.068695 0.357 197.070557 0.291 200.045746 0.145 201.053421 0.048 201.077301 0.072 201.113571 0.42 202.049286 0.066 202.061371 8.537 202.07016 0.044 202.072357 0.049 202.085052 0.471 202.121368 0.604 203.056641 0.198 203.069336 0.037 203.081604 0.043 203.09285 1.809 204.040527 0.051 204.064499 1.929 204.076874 2.43 204.100571 0.045 205.071732 0.077 205.084717 0.057 205.097412 0.072 206.056274 0.217 206.092819 0.123 213.075638 0.077 214.061325 0.209 214.079529 0.167 214.12146 0.166 215.080734 0.189 215.092926 0.03 215.129349 0.039 216.101013 0.317 217.072433 2.934 217.108643 0.039 218.080124 0.04 218.092819 0.263 219.067993 0.053 219.07193 0.106 219.075165 0.224 219.078018 0.173 219.087997 32.530998 219.098022 0.134 219.100357 0.186 219.104324 0.061 219.107056 0.029 219.111526 0.038 220.059433 0.059 220.07254 0.023 220.095917 3.208 222.087479 0.258 229.072342 0.312 229.108688 0.508 230.092911 0.029 230.116623 0.308 231.08786 7.176 231.101471 0.049 231.124374 0.715 232.095764 1.601 233.103851 0.147 234.111481 0.525 235.063583 0.163 235.074753 0.117 235.119324 25.783001 235.163635 0.172 235.174728 0.202 235.190369 0.065 245.103546 0.103 246.111206 0.1 247.099838 0.044 247.104126 0.13 247.106995 0.138 247.11908 20.153 247.131119 0.054 247.134171 0.139 247.138275 0.046 247.142426 0.028 257.102936 0.025 259.11908 4.557 260.126923 1.493 261.135284 0.243 273.136658 0.056 275.132751 0.055 275.137024 0.032 275.143921 0.083 275.150604 6.76 286.130615 0.094 292.177155 0.404 302.161774 0.21 345.159821 0.078 374.182281 0.079 375.190369 0.053 390.094727 0.148 390.117615 0.109 390.154388 0.058 390.212982 25.313999 390.307465 0.185 390.33197 0.2 390.36557 0.071 END IONS BEGIN IONS TITLE=CCMSLIB00010151023 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151023 SCANS=21299 41.038609 0.937 43.054272 0.909 43.355797 0.936 43.358238 0.689 44.049484 1.548 46.065144 0.67 47.068596 0.09 53.002129 0.579 55.017742 0.131 57.044662 0.101 58.028709 0.18 58.06506 1.572 58.781334 0.1 59.049072 1.686 69.033249 0.119 71.043716 0.261 71.049004 100.0 71.053284 2.337 71.05603 1.486 71.05809 0.995 71.060806 0.432 71.063416 0.198 82.064934 0.167 86.059937 2.255 91.054131 0.253 92.057457 0.117 97.549438 0.103 97.557129 0.092 99.043839 0.109 100.07563 4.762 112.075508 0.136 128.070557 2.412 131.085571 0.487 132.088806 0.412 133.092072 0.157 139.075211 0.089 149.710739 0.107 152.046539 0.104 154.062561 0.158 155.066086 0.192 156.071198 0.386 156.101898 65.897003 156.12561 0.431 156.13205 0.507 156.140656 0.166 173.528656 0.111 173.531219 0.098 174.090088 0.157 190.085571 0.327 191.078247 0.236 191.093033 1.35 195.065369 0.429 196.068695 0.63 197.070557 0.513 202.063187 0.095 202.085587 0.162 203.093216 0.209 204.077164 0.244 205.070984 0.135 206.092926 0.218 213.075638 0.135 214.079529 0.295 215.080734 0.332 216.101013 0.559 218.093033 0.304 219.088364 10.39 220.096085 5.655 229.109451 0.174 230.117493 0.142 231.088333 0.726 231.124878 0.362 232.096527 0.638 233.103958 0.259 234.111649 0.925 235.063583 0.288 235.074753 0.207 235.119324 45.450001 235.163635 0.303 235.174728 0.356 235.190369 0.115 247.119522 4.615 259.11972 2.137 260.12738 0.536 261.135284 0.429 273.136658 0.098 275.150848 4.969 286.130615 0.165 292.177155 0.712 302.161774 0.37 345.159821 0.138 374.182281 0.139 375.190369 0.093 390.094727 0.26 390.117615 0.192 390.154388 0.102 390.212982 44.623001 390.307465 0.325 390.33197 0.353 390.36557 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010151024 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151024 SCANS=21300 41.03857 0.937 43.054226 0.909 44.049438 1.548 46.065067 0.41 53.002106 0.579 55.017742 0.131 57.044662 0.101 58.028709 0.18 58.06501 1.572 59.049026 1.686 69.033249 0.119 71.043716 0.261 71.048958 100.0 71.053368 2.337 71.055946 1.486 71.058006 0.995 71.060783 0.432 71.063393 0.198 82.064934 0.167 86.059891 2.255 91.054092 0.253 92.057457 0.117 99.043839 0.109 100.075577 3.766 112.075508 0.136 128.070572 1.556 131.0858 0.193 132.088684 0.154 139.075211 0.089 152.046539 0.104 154.062515 0.135 155.066315 0.125 156.071075 0.167 156.101974 22.799999 156.132355 0.149 173.531219 0.098 174.090088 0.157 190.085571 0.327 191.078247 0.236 191.093063 1.35 195.065704 0.209 196.068878 0.348 197.070801 0.294 202.063187 0.095 202.085587 0.162 203.093216 0.209 204.077164 0.244 205.070984 0.135 206.092926 0.218 216.101349 0.559 218.093033 0.304 219.088394 10.39 220.096191 5.655 229.109451 0.174 230.117493 0.142 231.088333 0.726 231.125046 0.362 232.096252 0.638 233.104279 0.259 234.111801 0.925 235.119781 21.002001 235.174942 0.119 247.119766 4.615 259.119812 2.137 260.127655 0.536 261.135803 0.309 273.137177 0.094 275.151428 1.928 286.130615 0.165 302.162811 0.195 374.183441 0.088 END IONS BEGIN IONS TITLE=CCMSLIB00010151025 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151025 SCANS=21301 43.355797 2.096 43.358238 1.545 46.065163 1.501 47.068596 0.203 71.049118 0.559 97.549438 0.23 97.557129 0.206 131.085495 1.092 132.088806 0.923 133.092072 0.351 149.710739 0.24 156.101822 10.645 195.065247 0.699 196.068604 1.098 197.070267 0.941 213.075638 0.303 214.079529 0.66 215.080734 0.745 235.119003 9.49 275.150146 0.326 345.159821 0.308 375.190369 0.209 390.094727 0.583 390.117615 0.431 390.212921 100.0 390.307465 0.729 390.33197 0.792 390.36557 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010151026 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=alfuzosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151026 SCANS=21302 41.038731 0.452 43.054375 0.613 44.049541 1.824 46.065182 0.636 53.002232 0.192 58.065136 1.592 58.781334 0.152 59.049149 1.494 71.049088 82.347 71.053055 1.305 71.056236 0.898 71.058258 0.802 71.060875 0.261 71.063469 0.14 86.060005 2.573 91.054222 0.18 100.075668 7.227 128.070557 3.661 131.085526 0.472 132.088852 0.421 154.062607 0.239 155.065933 0.292 156.071243 0.586 156.101868 100.0 156.12561 0.654 156.131958 0.769 156.140656 0.252 173.528656 0.168 191.092819 0.29 195.065292 0.651 196.068649 0.956 197.070663 0.778 216.100616 0.741 219.088196 2.132 220.095764 2.595 231.124237 0.147 232.098083 0.17 233.103333 0.199 234.111465 1.075 235.063583 0.437 235.074753 0.314 235.119141 68.971001 235.163635 0.46 235.174652 0.54 235.190369 0.175 247.119156 4.474 259.119354 0.719 260.127014 0.669 261.134918 0.651 273.136139 0.149 275.150665 7.541 292.177155 1.081 302.161224 0.561 374.181549 0.211 390.154388 0.155 390.213531 6.29 END IONS BEGIN IONS TITLE=CCMSLIB00010151027 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151027 SCANS=21303 41.038662 0.441 42.033894 0.395 43.017914 1.691 43.041748 0.284 43.054306 0.37 44.049545 0.378 45.130333 0.299 46.02879 0.484 53.03862 0.203 54.033855 1.013 55.041664 0.313 56.049492 9.707 58.028755 10.509 66.033798 0.595 68.049461 1.093 69.044716 0.279 70.028709 1.931 70.062157 0.149 70.065071 85.561996 70.067993 0.951 80.049438 0.664 81.044708 2.697 82.052536 1.899 83.060341 13.103 84.044395 0.429 85.039597 0.97 88.039299 1.108 90.03373 0.214 93.044708 9.836 95.060364 0.542 97.039665 0.346 101.070923 0.405 105.044739 0.285 107.060371 1.275 108.044434 0.162 108.055573 0.601 109.039642 0.308 109.063431 0.422 110.069046 0.158 110.071243 100.0 110.074974 0.64 110.078453 1.31 110.084953 0.809 110.089157 0.771 111.055283 0.148 112.039314 0.348 115.086479 54.886002 115.09446 1.054 115.105324 0.484 117.044724 0.236 118.039871 0.22 119.060318 0.258 120.05558 1.774 127.050201 3.334 134.071335 1.359 135.055283 1.331 136.050583 6.304 143.045135 0.196 144.055634 1.863 147.055328 0.306 148.05069 0.865 149.713593 0.505 149.716721 0.827 155.045166 1.552 162.066254 2.646 163.050262 0.313 163.061325 0.16 165.077072 0.158 166.061264 1.128 172.05069 2.064 173.521576 0.426 173.524597 0.531 173.52681 0.43 190.061234 10.178 191.056519 1.22 203.092896 0.737 205.072327 0.181 207.088028 0.308 219.088165 1.859 233.067245 4.886 234.135269 0.338 235.118942 0.312 249.09845 0.367 263.113861 0.844 264.109344 48.860001 292.104523 34.959 389.156372 0.672 406.183655 11.971 END IONS BEGIN IONS TITLE=CCMSLIB00010151028 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151028 SCANS=21304 45.130333 0.299 56.049355 0.445 58.028713 2.627 70.028671 1.435 70.065025 48.431999 70.069046 0.59 81.044731 0.807 82.052872 0.314 83.06028 6.26 85.039543 0.62 93.044647 3.381 95.06028 0.542 101.070953 0.405 110.071213 100.0 110.078453 1.31 110.084953 0.809 110.089157 0.771 115.086456 54.886002 115.09446 1.054 115.105324 0.484 120.055496 0.487 127.050232 2.786 134.071777 0.4 136.050629 3.815 148.05098 0.567 155.045273 1.552 162.066299 1.845 166.061249 1.128 172.050964 0.648 173.521484 0.426 173.527008 0.43 190.061325 6.455 191.056778 0.811 203.092758 0.737 207.088165 0.308 219.088242 1.859 233.067261 4.886 234.135269 0.338 235.118942 0.312 249.09845 0.367 263.113861 0.844 264.109375 48.860001 292.104523 34.959 389.156372 0.672 406.183655 11.971 END IONS BEGIN IONS TITLE=CCMSLIB00010151029 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151029 SCANS=21305 56.049355 0.445 58.028713 2.627 70.028671 1.435 70.065056 48.431999 70.069046 0.59 81.044731 0.807 82.052872 0.314 83.06028 6.26 85.039543 0.62 93.044647 3.381 95.06028 0.542 101.070953 0.405 110.07122 100.0 110.078453 1.31 110.084953 0.809 110.089157 0.771 115.086578 10.487 120.055496 0.487 127.050232 2.786 134.071777 0.4 136.050613 3.815 148.05098 0.567 155.045273 1.552 162.066299 1.845 166.061386 0.699 172.050964 0.648 173.527008 0.43 190.061325 6.455 191.056778 0.811 203.092758 0.737 207.088165 0.308 219.088242 1.859 233.067276 4.886 235.118942 0.312 264.109436 6.91 END IONS BEGIN IONS TITLE=CCMSLIB00010151030 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151030 SCANS=21306 70.064972 29.261 83.060265 0.689 110.071159 22.614 115.086472 100.0 115.094429 1.92 115.105362 0.881 136.050766 0.757 166.061157 2.056 219.088257 0.666 233.067078 1.117 234.135269 0.615 249.09845 0.669 263.113861 1.538 264.109375 89.021004 292.104614 63.694 406.183929 4.214 END IONS BEGIN IONS TITLE=CCMSLIB00010151031 PEPMASS=406.183 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=MCE-DRUG NAME=Taltirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 INCHIAUX=LQZAIAZUDWIVPM-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151031 SCANS=21307 45.130333 0.633 70.064949 10.9 110.071175 2.815 115.086403 100.0 115.094505 1.838 115.10527 0.883 173.521484 0.903 264.109283 21.841999 292.104431 63.299999 389.156372 1.426 406.183594 25.400999 END IONS BEGIN IONS TITLE=CCMSLIB00010151032 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151032 SCANS=21308 41.03867 0.617 44.979397 7.741 51.022987 1.574 53.038605 1.498 54.033855 1.915 55.017834 1.081 56.049492 0.519 57.987198 3.624 58.028717 2.057 58.995003 27.968 61.010704 1.177 63.022934 1.683 65.038559 14.043 66.033714 0.794 66.046455 0.506 67.054192 10.321 68.979309 4.775 70.994949 3.296 76.021439 1.228 76.039284 6.434 77.038544 0.782 78.033836 0.933 78.046349 2.221 79.054169 10.855 80.049431 5.485 81.987183 0.527 84.002785 0.722 85.01059 1.01 86.005859 4.288 86.023636 0.662 86.989899 2.621 88.021461 2.357 88.039307 3.363 89.038536 14.48 90.033867 0.471 90.046371 11.313 91.054192 57.16 92.979294 0.628 93.057251 1.536 94.028671 4.265 94.065094 2.644 95.049095 5.924 96.044342 2.018 97.010597 21.951 98.005867 1.46 98.018471 0.797 99.013702 25.877001 99.026123 1.295 102.046356 1.534 103.054146 0.528 104.049446 1.56 105.044685 0.922 105.057281 2.73 105.069954 1.01 106.065063 4.461 108.0028 3.728 109.010597 8.844 110.005844 3.156 110.018456 1.896 111.026268 53.896 111.028687 0.482 112.021561 1.02 115.054192 2.387 116.049431 3.178 116.070641 8.348 117.057243 9.551 117.069908 6.069 118.065102 10.152 121.010597 2.657 122.005882 0.585 122.018387 1.621 123.026237 17.663 124.021507 1.759 125.005585 1.896 125.029327 13.221 127.021118 0.886 127.041618 0.657 128.049469 0.516 129.057281 0.848 129.070038 1.114 130.065125 3.632 131.072983 0.675 133.010605 1.763 133.064804 0.455 134.005875 0.954 134.018448 70.478996 134.020889 0.753 134.023697 0.586 134.096466 2.477 135.013748 0.758 135.026291 21.709 136.021561 9.644 136.034149 0.488 137.029388 0.759 138.037201 40.285 140.982803 2.6 146.059891 0.591 146.096237 0.9 147.026291 3.557 148.021469 0.551 148.034073 3.085 149.005569 1.173 149.029327 4.064 149.710159 0.943 149.713928 1.486 149.716309 2.321 149.719513 0.617 149.724518 0.839 150.013458 1.199 150.037216 25.212999 151.021271 5.8 151.045181 1.405 152.016418 1.431 152.982635 1.405 156.080734 0.818 157.052155 0.488 158.027206 3.338 160.021606 4.501 161.016968 0.621 161.029526 0.714 162.037292 25.819 163.021271 2.726 163.045105 4.288 164.052795 2.732 165.024323 2.436 165.990601 0.478 166.998489 63.014 167.99379 7.669 169.014084 3.954 170.009338 0.491 173.029572 0.642 173.042038 1.417 173.51915 1.523 173.521744 1.653 173.524185 1.853 173.526779 1.032 173.531998 0.987 178.032227 100.0 178.035461 1.773 178.041382 0.688 178.998337 0.819 181.014511 3.599 182.027191 6.553 183.017242 0.746 183.035004 1.521 184.042862 32.994999 190.032272 53.888 190.04985 0.713 190.068649 38.450001 191.040039 1.524 192.084488 5.16 192.138535 0.826 194.026871 0.474 194.993378 5.292 195.035385 1.435 196.024979 5.429 196.042816 0.462 206.026917 1.791 206.993378 0.624 208.042908 4.437 208.133636 6.823 209.050873 3.811 210.058685 6.922 213.999527 13.513 214.022751 0.818 218.027405 2.243 220.133667 4.432 224.019791 18.298 224.038116 26.129 236.037949 20.084999 236.111282 1.486 242.030685 27.181 252.015076 1.615 264.10553 11.498 266.121307 8.686 268.137024 0.93 270.025757 63.068001 403.114502 7.689 477.150452 10.243 END IONS BEGIN IONS TITLE=CCMSLIB00010151033 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151033 SCANS=21309 44.979469 1.61 58.028706 3.262 58.995026 11.598 61.010704 1.866 70.994942 2.902 76.021439 1.947 76.039284 10.201 86.005859 6.798 86.989906 2.116 88.021461 3.737 88.039307 5.332 91.054192 19.976999 97.01059 14.713 99.013779 6.633 99.026001 1.55 105.069984 1.602 110.018494 2.022 111.026299 52.592999 112.021622 1.609 115.054176 2.85 116.070641 13.237 117.069908 9.622 118.065155 2.075 123.026314 5.555 125.005615 3.006 125.029404 9.918 129.070175 1.767 134.018494 16.872 134.096466 3.927 135.026321 23.476 136.021606 15.291 138.037262 45.839001 140.982864 4.122 146.096237 1.427 147.026367 5.639 148.034149 2.829 149.029358 4.405 150.037369 16.094 151.021362 9.197 151.045242 2.228 158.027206 5.292 162.037369 38.347 163.021255 3.756 163.045258 5.024 164.05278 4.332 166.998596 55.307999 167.993912 8.49 169.014069 6.269 173.51915 2.415 173.521545 2.62 173.525726 2.6 173.531998 1.565 178.03241 75.269997 181.015549 3.012 182.027237 10.391 183.03508 2.411 184.042984 50.678001 190.03241 52.084999 190.068787 25.275999 191.040161 2.215 192.084488 8.182 192.138535 1.31 194.993454 8.39 195.035385 2.275 196.025055 7.028 206.02684 2.482 208.042984 7.036 208.133636 10.818 209.050949 6.043 210.058731 10.975 213.999527 21.426001 214.022751 1.297 218.027466 3.556 220.133667 7.027 224.019394 27.673 224.038452 41.43 236.037994 31.846001 236.111282 2.357 242.030701 43.097 252.015274 2.561 264.10553 18.231001 266.121307 13.772 268.137024 1.474 270.025787 100.0 403.114502 12.192 477.150452 16.240999 END IONS BEGIN IONS TITLE=CCMSLIB00010151034 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151034 SCANS=21310 44.979469 2.139 58.028706 4.333 58.995026 15.408 61.010704 2.479 70.994942 3.855 76.021439 2.587 76.039268 2.698 86.005859 9.032 86.989906 2.811 88.021461 4.965 88.039307 7.084 91.054192 26.540001 97.01059 19.547001 99.013779 8.812 99.026001 2.059 105.069984 2.128 110.018494 2.687 111.026299 69.873001 112.021622 2.137 115.054176 3.786 116.070747 6.281 117.069908 12.784 118.065155 2.757 123.026314 7.38 125.005615 3.993 125.029404 13.176 129.070175 2.347 134.018463 22.415001 134.096481 4.482 135.026337 31.188999 136.021606 20.315001 138.037262 60.900002 140.982864 5.476 147.026367 7.492 148.034149 3.759 149.029358 5.853 150.037369 21.382 151.021317 12.219 151.045242 2.96 162.037354 50.945999 163.021255 4.99 163.045258 6.674 164.05278 5.755 166.998581 54.709 167.993866 11.28 173.525726 3.455 178.032425 100.0 181.016159 3.676 182.027374 4.454 183.03508 3.204 184.042984 48.16 190.03244 69.197998 190.068787 33.580002 191.040161 2.943 192.084534 4.772 194.993484 4.645 195.035385 3.022 196.025055 6.611 208.042923 9.347 209.050949 8.029 210.058655 2.656 224.020432 5.306 224.03949 2.865 236.037949 5.442 END IONS BEGIN IONS TITLE=CCMSLIB00010151035 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151035 SCANS=21311 76.039291 13.933 97.010597 4.257 111.026299 4.76 116.070663 18.079 117.069923 2.818 134.018829 1.928 134.096466 5.364 135.026352 10.134 138.037247 10.77 146.096237 1.949 151.021423 7.579 158.027206 7.228 162.037766 2.396 166.998627 75.538002 167.994095 2.792 169.01416 8.562 173.51915 3.299 173.521561 3.579 178.03241 39.507 181.014984 4.114 182.027267 14.191 184.042999 69.214996 190.032425 61.226002 190.068802 27.735001 192.084457 11.175 192.138535 1.789 194.9935 11.459 196.025131 9.599 206.02684 3.39 208.04306 8.818 208.133759 9.222 210.058823 14.99 213.999588 29.263 214.022751 1.771 218.027466 4.856 220.133804 5.644 224.019485 37.794998 224.038498 56.584999 236.038071 43.494999 236.111282 3.219 242.030945 47.250999 252.015472 3.265 264.105713 24.9 266.121521 18.809999 268.137024 2.013 270.02594 100.0 403.115143 14.684 477.151611 1.774 END IONS BEGIN IONS TITLE=CCMSLIB00010151036 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151036 SCANS=21312 76.039268 7.804 116.070534 7.627 135.026077 2.277 166.99852 23.166 169.013947 5.391 173.521515 2.179 173.531998 1.565 178.032181 3.267 182.026947 3.108 184.042908 13.437 190.032257 8.578 190.068726 2.984 194.993317 3.086 196.024704 1.566 208.133545 10.818 210.058533 4.009 213.999405 11.579 220.133575 7.027 224.018723 9.501 224.038269 22.011999 236.037888 18.312 242.030487 43.097 252.015076 2.561 264.105286 13.351 266.121002 9.137 270.025635 100.0 403.113953 12.192 477.15036 16.240999 END IONS BEGIN IONS TITLE=CCMSLIB00010151037 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151037 SCANS=21313 44.979469 2.139 58.028706 4.333 58.995026 15.408 61.010704 2.479 70.994942 3.855 76.021439 2.587 76.039268 2.698 86.005859 9.032 86.989906 2.811 88.021461 4.965 88.039307 7.084 91.054199 26.540001 97.010635 19.547001 99.013779 8.812 99.026001 2.059 105.069984 2.128 110.018494 2.687 111.026314 69.873001 112.021622 2.137 115.054176 3.786 116.070747 6.281 117.069908 12.784 118.065155 2.757 123.026314 7.38 125.005615 3.993 125.029404 13.176 129.070175 2.347 134.018524 22.415001 134.096481 4.482 135.026352 31.188999 136.021606 20.315001 138.037262 60.900002 140.982864 5.476 147.026367 7.492 148.034149 3.759 149.029358 5.853 150.037384 21.382 151.021317 12.219 151.045242 2.96 162.037354 50.945999 163.021255 4.99 163.045258 6.674 164.05278 5.755 166.998611 54.709 167.993866 11.28 173.526031 3.05 178.032425 100.0 181.016159 3.676 182.027374 4.454 183.03508 3.204 184.042984 48.16 190.03244 69.197998 190.068771 33.580002 191.040161 2.943 192.084534 4.772 194.993484 4.645 195.035385 3.022 196.025055 6.611 208.042923 9.347 209.050949 8.029 210.058655 2.656 224.020432 5.306 224.03949 2.865 236.037949 5.442 END IONS BEGIN IONS TITLE=CCMSLIB00010151038 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151038 SCANS=21314 76.039291 13.933 97.010597 4.257 111.026299 4.76 116.070663 18.079 117.069923 2.818 134.018829 1.928 134.096466 5.364 135.026352 10.134 138.037247 10.77 146.096237 1.949 151.021423 7.579 158.027206 7.228 162.037766 2.396 166.998642 75.538002 167.994095 2.792 169.01416 8.562 173.51915 3.299 178.032455 39.507 181.014984 4.114 182.027267 14.191 184.042984 69.214996 190.03241 61.226002 190.068848 27.735001 192.084457 11.175 192.138535 1.789 194.9935 11.459 196.025131 9.599 206.02684 3.39 208.04306 8.818 208.133759 9.222 210.058823 14.99 213.999588 29.263 214.022751 1.771 218.027466 4.856 220.133804 5.644 224.019501 37.794998 224.038452 56.584999 236.038101 43.494999 236.111282 3.219 242.030914 47.250999 252.015472 3.265 264.105804 24.9 266.121521 18.809999 268.137024 2.013 270.02594 100.0 403.115143 14.684 477.151611 1.774 END IONS BEGIN IONS TITLE=CCMSLIB00010151039 PEPMASS=477.151 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=MCE-DRUG NAME=Temocapril [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 INCHIAUX=FIQOFIRCTOWDOW-BJLQDIEVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151039 SCANS=21315 76.039268 7.804 116.070534 7.627 135.026077 2.277 166.998505 23.166 169.013947 5.391 173.521515 2.179 178.032181 3.267 182.026947 3.108 184.042847 13.437 190.032257 8.578 190.068726 2.984 194.993317 3.086 196.024704 1.566 208.133408 10.818 210.058533 4.009 213.999405 11.579 220.133575 7.027 224.018723 9.501 224.038208 22.011999 236.037811 18.312 242.030457 43.097 252.015076 2.561 264.105286 13.351 266.121002 9.137 270.025574 100.0 403.113953 12.192 477.15036 16.240999 END IONS BEGIN IONS TITLE=CCMSLIB00010151040 PEPMASS=528.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hygromycin b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O INCHI=InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1 INCHIAUX=GRRNUXAQVGOGFE-XKIAHZFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151040 SCANS=21316 41.038681 0.745 42.033886 1.946 43.017933 0.913 44.049538 5.666 45.033562 0.765 53.038597 0.929 55.054245 1.237 56.049503 3.237 57.033451 4.266 58.065029 13.679 59.036579 7.21 60.044281 38.941002 61.028294 1.187 65.038589 0.722 67.041618 1.021 68.04937 5.246 69.033356 12.135 70.065018 2.486 72.044243 2.357 73.028397 1.015 74.059937 12.411 80.049431 1.382 81.033302 8.656 81.057243 0.755 82.065018 7.317 83.049088 1.256 84.044258 5.666 85.028244 16.441 86.059822 3.339 94.06514 1.423 96.044167 3.283 96.080727 1.97 97.028168 3.83 98.059898 9.27 99.043922 2.483 100.07563 0.763 102.054794 4.62 104.070435 1.928 109.02816 2.634 110.059906 3.012 113.023224 6.792 114.054802 2.36 116.070534 4.814 123.091591 1.647 124.07563 3.903 126.054672 2.489 127.038879 5.032 128.07045 1.737 132.065552 10.388 142.086258 2.055 144.065475 2.202 145.049484 2.127 149.70784 0.574 149.712051 2.184 149.715271 3.231 149.718109 3.256 149.721786 0.799 150.07634 4.803 154.049667 1.191 159.112869 7.836 160.096832 9.551 162.076202 3.341 172.060425 1.492 173.044693 3.012 173.520813 0.569 173.523849 2.58 173.526016 2.033 173.529602 1.287 173.531921 1.78 177.12352 100.0 177.132614 0.729 187.107803 2.42 190.071213 4.962 201.123596 1.495 203.05513 2.516 205.11792 1.526 208.08194 8.389 226.091721 1.973 257.065826 13.308 285.146118 1.508 303.155243 8.19 316.103516 1.578 321.166168 6.839 334.112396 2.524 339.176086 1.08 352.124237 23.93 528.241333 10.584 END IONS BEGIN IONS TITLE=CCMSLIB00010151041 PEPMASS=528.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hygromycin b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O INCHI=InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1 INCHIAUX=GRRNUXAQVGOGFE-XKIAHZFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151041 SCANS=21317 56.049488 1.501 57.033287 2.217 58.064964 15.81 60.044258 45.006001 61.028294 1.372 68.049248 3.888 69.033257 14.026 70.064873 2.214 72.044128 2.392 74.059761 4.996 80.049461 1.597 81.033249 10.005 82.064888 5.447 84.044144 6.153 85.028183 19.002001 86.059769 3.859 96.044121 3.795 96.080734 1.399 97.028168 4.427 98.059792 10.714 99.0439 2.869 102.054695 5.34 104.07032 2.228 109.02816 3.044 110.059845 3.481 113.023186 7.85 114.054802 2.728 116.070496 5.564 123.091568 1.903 124.075615 4.511 126.054672 2.877 127.038864 5.816 128.070389 2.007 132.065552 12.006 142.086273 2.375 144.065399 2.545 145.049438 2.458 150.07634 5.551 154.049667 1.377 159.112915 9.057 160.096848 8.782 162.076263 3.861 172.060425 1.724 173.044693 3.481 173.529602 1.488 173.531921 2.057 177.123581 100.0 187.107803 2.796 190.071213 5.735 201.123596 1.728 203.05513 2.908 205.11792 1.763 208.08197 9.696 226.091721 2.28 257.065857 15.381 285.146118 1.743 303.155243 9.465 316.103516 1.824 321.166168 7.905 334.112396 2.917 339.176086 1.248 352.124268 27.657 528.241333 12.232 END IONS BEGIN IONS TITLE=CCMSLIB00010151042 PEPMASS=528.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hygromycin b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O INCHI=InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1 INCHIAUX=GRRNUXAQVGOGFE-XKIAHZFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151042 SCANS=21318 56.049488 3.335 57.033287 4.926 58.064926 35.129002 60.044189 100.0 61.028294 3.048 68.049248 8.639 69.033257 31.164 70.064873 4.92 72.044128 5.315 74.059761 11.1 80.049461 3.548 81.033249 22.229 82.064888 12.104 84.044144 13.671 85.02816 42.221001 86.059769 8.575 96.044121 8.432 96.080734 3.108 97.028168 9.836 98.059792 23.805 99.043831 6.375 102.054695 11.865 104.07032 4.95 109.02816 6.763 110.059845 7.735 113.023155 17.443001 114.054802 6.061 116.070496 12.363 123.091568 4.228 124.075615 10.024 126.054672 6.393 127.038864 12.922 128.070389 4.46 132.065506 26.674999 142.086273 5.276 144.065399 5.654 145.049301 4.506 150.076309 4.061 154.049667 3.059 159.11293 20.122999 160.096848 19.514 162.076187 8.579 172.060425 3.83 173.044556 4.298 173.532471 4.57 177.123627 78.75 187.107925 5.803 190.071426 7.775 201.123596 3.839 208.082336 8.656 257.066162 3.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151043 PEPMASS=528.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hygromycin b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O INCHI=InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1 INCHIAUX=GRRNUXAQVGOGFE-XKIAHZFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151043 SCANS=21319 58.065151 3.302 60.044422 21.931999 85.028519 1.308 99.044022 1.672 113.023323 1.502 132.065674 5.087 145.049545 2.458 150.076355 5.551 159.112854 2.377 162.076477 1.382 173.044769 3.481 173.531235 1.65 177.123566 100.0 187.107697 2.796 190.071091 5.735 203.05513 2.908 205.11792 1.763 208.081833 9.696 226.091721 2.28 257.065674 15.381 285.146118 1.743 303.155212 9.465 316.103516 1.824 321.165894 7.905 334.112396 2.917 339.176086 1.248 352.123749 27.657 528.238342 3.971 END IONS BEGIN IONS TITLE=CCMSLIB00010151044 PEPMASS=528.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hygromycin b [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O INCHI=InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1 INCHIAUX=GRRNUXAQVGOGFE-XKIAHZFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151044 SCANS=21320 60.044083 6.379 173.529602 4.465 177.123581 100.0 257.066711 7.422 303.155426 6.776 321.166809 9.722 352.125214 43.860001 528.24231 36.709999 END IONS BEGIN IONS TITLE=CCMSLIB00010151045 PEPMASS=213.139 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=MCE-DRUG NAME=Atipamezole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1(c2cnc[nH]2)Cc2ccccc2C1 INCHI=InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) INCHIAUX=HSWPZIDYAHLZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151045 SCANS=21321 41.038738 0.093 42.034 0.465 45.772266 0.057 50.015171 0.129 51.022987 1.052 52.030807 0.062 53.03867 0.176 53.282757 0.171 53.285992 0.262 54.033966 0.336 56.049534 0.049 56.964951 0.091 58.0653 0.11 62.015133 0.078 63.022957 1.114 65.038612 3.413 67.054321 1.465 68.037041 0.167 68.049583 0.132 69.044746 13.402 69.048645 0.244 69.051636 0.163 69.053658 0.099 70.065186 0.114 74.015129 0.208 75.022942 0.183 76.030762 0.282 77.038605 0.388 78.033852 0.029 78.046425 0.584 79.05426 0.819 80.049599 0.096 81.04483 4.507 81.049469 0.047 81.056671 0.094 82.047325 0.046 82.052666 0.806 82.065117 0.08 86.015091 0.041 87.022942 0.137 88.030777 0.035 89.038589 1.271 91.054306 12.763 91.056854 0.098 91.059784 0.222 91.067795 0.108 93.044975 0.084 93.057411 0.053 94.065323 1.12 95.049179 1.582 95.060532 0.795 96.068146 0.049 97.076195 0.933 98.015144 0.093 99.05545 0.15 100.030731 0.051 102.046432 0.765 103.054337 1.323 103.06218 0.062 104.049622 0.183 105.044777 0.26 105.06144 0.053 105.07 8.355 105.076775 0.157 106.052727 0.294 107.060646 0.108 108.068527 0.101 109.076248 0.358 113.038612 0.099 114.046417 0.041 115.054314 5.187 115.056702 0.047 115.061386 0.061 116.049538 0.098 116.052933 0.052 116.062218 1.155 117.050575 0.116 117.067528 0.029 117.070015 17.568001 117.074844 0.112 117.07766 0.252 117.085213 0.154 117.089607 0.126 119.049294 0.028 119.085815 0.202 121.076302 0.374 122.084221 0.091 125.038544 0.027 126.046448 0.741 127.054352 0.227 128.049545 0.044 128.062164 1.766 129.070007 2.972 129.072144 0.027 130.066559 0.193 130.077972 5.086 131.085632 0.075 132.056976 0.029 139.054367 0.049 140.049576 0.064 140.062134 0.073 141.057434 0.073 141.070221 1.025 142.06546 0.122 142.077957 0.065 143.073593 0.264 143.085861 2.838 144.081039 0.484 145.065018 0.414 145.101364 10.503 145.10791 0.032 145.111633 0.074 145.128326 0.084 146.059982 0.039 147.080719 0.069 149.71524 0.086 149.718185 0.051 150.046555 0.107 152.06221 0.335 153.070206 0.192 154.065231 0.394 154.078094 0.604 155.060516 0.29 155.073059 0.175 156.081009 1.882 157.076141 0.103 157.089203 0.178 158.096893 0.111 160.076172 0.36 166.065384 0.07 167.073303 0.322 167.086609 0.074 168.06842 0.564 168.081375 0.144 169.058975 0.048 169.076523 2.72 169.102188 0.134 170.097061 0.083 171.092163 0.246 173.521179 0.053 173.524597 0.051 174.092316 0.067 180.081039 0.052 181.076355 0.145 181.090332 0.047 182.084381 0.418 183.05426 0.14 183.082245 0.096 183.084457 0.083 183.092087 21.17 183.101578 0.098 183.121964 0.14 183.13002 0.126 184.09996 0.911 184.11232 0.036 185.107758 0.074 186.128326 0.098 195.092361 0.052 197.107773 0.137 211.124084 0.097 213.090607 0.541 213.101486 0.466 213.139038 100.0 213.187836 0.668 213.201248 0.29 213.21489 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010151046 PEPMASS=213.139 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=MCE-DRUG NAME=Atipamezole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1(c2cnc[nH]2)Cc2ccccc2C1 INCHI=InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) INCHIAUX=HSWPZIDYAHLZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151046 SCANS=21322 41.038765 0.093 42.034 0.465 45.771778 0.057 53.038738 0.155 53.282757 0.171 53.285992 0.262 54.034 0.336 56.049534 0.049 56.964951 0.091 58.0653 0.11 65.038734 0.304 67.054321 1.465 68.037041 0.167 68.049583 0.132 69.044746 13.402 69.048645 0.244 69.051636 0.163 69.053658 0.099 70.065186 0.114 77.038818 0.098 79.054359 0.315 80.049599 0.096 81.044853 4.507 81.049469 0.047 81.056671 0.094 82.047325 0.046 82.052666 0.806 82.065117 0.08 91.054359 12.763 91.059784 0.222 91.067795 0.108 93.044975 0.084 93.057411 0.053 94.065323 1.12 95.049316 0.356 95.060532 0.795 96.068146 0.049 97.076195 0.933 99.05545 0.15 103.05439 1.323 103.06218 0.062 104.04966 0.183 105.044891 0.064 105.06144 0.053 105.070068 8.355 105.076775 0.157 106.052742 0.294 107.060646 0.108 108.068527 0.101 109.076248 0.358 115.054474 3.217 115.061386 0.061 116.052933 0.052 116.062302 1.155 117.050575 0.116 117.070084 17.568001 117.07766 0.252 117.085213 0.154 117.089607 0.126 119.085815 0.202 121.076302 0.374 122.084221 0.091 127.054916 0.077 128.062363 1.546 129.07016 1.91 130.066559 0.193 130.078003 5.086 131.085632 0.075 140.062134 0.073 141.070221 1.025 142.06546 0.122 142.077957 0.065 143.073669 0.264 143.085876 2.838 144.0811 0.484 145.065277 0.262 145.10141 10.503 145.111633 0.074 145.128326 0.084 147.080719 0.069 152.062454 0.061 153.070328 0.192 154.065277 0.15 154.078094 0.604 155.060516 0.151 155.073181 0.05 156.081131 1.303 157.076141 0.103 157.089203 0.178 158.096893 0.111 160.076172 0.36 167.073303 0.322 167.086609 0.074 168.067963 0.078 168.081375 0.144 169.058975 0.048 169.076523 2.72 169.102188 0.134 170.097061 0.083 171.092163 0.246 173.521179 0.053 174.092865 0.06 180.081039 0.052 181.090332 0.047 182.084503 0.418 183.05426 0.14 183.092209 21.17 183.121964 0.14 183.13002 0.126 184.09996 0.911 185.107758 0.074 186.128326 0.098 195.092361 0.052 197.107773 0.137 211.124084 0.097 213.090607 0.541 213.101486 0.466 213.139038 100.0 213.187836 0.668 213.201248 0.29 213.21489 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010151047 PEPMASS=213.139 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=MCE-DRUG NAME=Atipamezole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1(c2cnc[nH]2)Cc2ccccc2C1 INCHI=InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) INCHIAUX=HSWPZIDYAHLZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151047 SCANS=21323 41.038765 0.441 42.034 2.195 45.771778 0.27 53.038738 0.733 54.034 1.589 56.049534 0.233 56.964951 0.429 58.0653 0.521 65.038734 1.435 67.054321 6.922 68.037041 0.788 68.049583 0.623 69.044823 63.310001 69.048462 1.153 69.051636 0.771 69.053658 0.465 70.065186 0.54 77.038818 0.465 79.054359 1.489 80.049599 0.452 81.044853 21.289 81.049469 0.223 81.056671 0.442 82.047325 0.216 82.052666 3.807 82.065117 0.379 91.054359 60.287998 91.059784 1.047 91.067795 0.509 93.044975 0.398 93.057411 0.252 94.065323 5.292 95.049316 1.681 95.060532 3.755 96.068146 0.232 97.076202 4.41 99.05545 0.708 103.05439 6.25 103.06218 0.291 104.04966 0.866 105.044891 0.3 105.06144 0.248 105.070076 39.466999 105.076775 0.743 106.052742 1.389 107.060646 0.509 108.068527 0.479 109.076248 1.692 115.054474 15.195 115.061386 0.287 116.052933 0.244 116.062302 5.454 117.050575 0.547 117.070091 82.987 117.07766 1.191 117.085213 0.728 117.089607 0.593 119.085815 0.956 121.076302 1.769 122.084221 0.432 127.054916 0.365 128.062363 7.303 129.07016 9.023 130.066559 0.912 130.078003 24.025 131.085632 0.354 140.062134 0.346 141.070221 4.843 142.06546 0.577 142.077957 0.305 143.073669 1.249 143.085892 13.406 144.0811 2.288 145.065277 1.239 145.101517 49.616001 145.128326 0.395 147.080719 0.327 152.062454 0.29 153.070328 0.905 154.065277 0.709 154.078094 2.852 155.060516 0.711 155.073181 0.234 156.081131 6.157 157.076141 0.487 157.089203 0.841 158.096893 0.525 160.076172 1.701 167.073303 1.522 167.086609 0.351 168.067963 0.367 168.081375 0.678 169.058975 0.226 169.076523 12.847 169.102463 0.632 170.097061 0.391 171.092163 1.164 173.521179 0.25 174.092865 0.285 180.081039 0.244 181.090332 0.223 182.084503 1.974 183.05426 0.661 183.092194 100.0 183.121964 0.66 183.13002 0.593 184.099991 4.305 185.107758 0.352 186.128326 0.465 195.092361 0.247 197.107773 0.648 211.124084 0.459 213.139313 7.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151048 PEPMASS=213.139 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=MCE-DRUG NAME=Atipamezole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1(c2cnc[nH]2)Cc2ccccc2C1 INCHI=InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) INCHIAUX=HSWPZIDYAHLZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151048 SCANS=21324 53.282757 0.171 53.285992 0.262 69.044518 4.326 69.049141 0.092 81.044807 0.08 91.05452 0.075 97.076042 0.062 105.069794 0.06 117.069809 0.324 143.085251 0.062 145.101181 4.5 145.111633 0.074 169.101593 0.064 183.092804 0.188 184.099762 0.105 213.090607 0.541 213.101486 0.466 213.139038 100.0 213.187836 0.668 213.201248 0.29 213.21489 0.176 END IONS BEGIN IONS TITLE=CCMSLIB00010151049 PEPMASS=213.139 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=MCE-DRUG NAME=Atipamezole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC1(c2cnc[nH]2)Cc2ccccc2C1 INCHI=InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) INCHIAUX=HSWPZIDYAHLZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151049 SCANS=21325 41.038746 0.441 42.033962 1.916 45.771748 0.224 53.038662 0.575 54.033958 1.163 56.049534 0.233 56.96489 0.429 58.065292 0.346 65.038689 1.435 67.054276 6.922 68.036949 0.788 68.049477 0.623 69.044754 62.466999 69.048462 1.153 69.051636 0.771 69.053413 0.537 70.065132 0.54 77.038811 0.341 79.054314 1.489 80.049469 0.452 81.044777 21.289 81.049469 0.223 81.056732 0.442 82.047325 0.216 82.052612 3.807 82.065117 0.379 91.054291 60.287998 91.059784 1.047 91.067688 0.509 93.044853 0.395 93.057411 0.252 94.065254 5.169 95.049225 1.681 95.060463 3.755 96.068146 0.232 97.076141 4.099 99.055382 0.708 103.054321 6.25 103.06218 0.291 104.049568 0.866 105.044785 0.276 105.069992 39.094002 105.076775 0.743 106.052689 1.182 107.060593 0.509 108.068459 0.479 109.076172 1.692 115.054375 14.495 115.061386 0.287 116.052933 0.244 116.06221 5.002 117.07 82.987 117.07766 1.191 117.085213 0.728 117.089211 0.593 119.085709 0.956 121.076218 1.678 122.084198 0.432 127.055145 0.365 128.062241 7.195 129.070053 8.911 130.066559 0.912 130.077896 23.938 131.085632 0.354 140.061951 0.346 141.070114 4.843 142.065491 0.577 142.077957 0.305 143.073624 1.249 143.085754 13.406 144.081009 2.288 145.06514 1.239 145.101379 49.616001 145.128189 0.395 152.062439 0.248 153.070236 0.905 154.065231 0.709 154.077988 2.852 155.060394 0.711 155.072937 0.23 156.081039 6.157 157.075928 0.448 157.089157 0.799 158.096893 0.525 160.076035 1.701 167.07312 1.522 167.086334 0.278 168.067734 0.288 168.081085 0.678 169.076385 12.847 169.102432 0.554 170.096878 0.391 171.09201 1.164 173.522141 0.221 182.08429 1.974 183.092026 100.0 183.121964 0.66 183.13002 0.593 184.099792 3.794 185.107635 0.323 186.128403 0.307 195.092361 0.247 197.107437 0.587 211.124313 0.367 213.139099 7.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151050 PEPMASS=261.098 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=MCE-DRUG NAME=BENZNIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151050 SCANS=21326 41.026096 0.103 41.038685 2.46 42.010082 0.067 42.03381 0.17 46.994987 0.099 50.015179 0.616 51.022991 11.053 53.002254 0.049 53.038635 1.26 54.010067 0.066 54.033802 3.482 55.017906 0.131 57.934776 0.183 58.932632 0.193 59.930256 0.386 61.010555 0.892 62.015141 0.627 62.018353 0.371 63.022961 5.029 64.0308 0.085 65.035393 0.063 65.038597 42.291 65.041191 0.185 66.046448 0.054 67.054245 0.304 68.94252 0.164 68.997101 0.091 69.044487 2.726 75.022942 0.073 77.038582 11.26 77.040611 0.15 77.940666 0.106 78.046402 0.219 79.021072 1.326 79.054207 9.757 79.056335 0.154 80.024536 0.1 81.033508 0.067 81.044571 0.419 82.052376 0.406 83.06012 0.343 85.03936 0.125 86.003632 0.073 89.038605 1.055 90.046455 1.412 91.048965 0.044 91.054184 100.0 91.056877 1.237 91.060074 0.621 91.064285 0.759 91.06723 0.455 91.071365 0.221 95.049149 11.12 95.052376 0.114 95.951294 0.095 96.055359 0.083 97.039391 0.234 98.047287 0.711 102.046486 0.069 103.054245 0.623 103.902428 0.083 104.0495 0.69 104.061981 0.502 104.910233 0.346 105.044762 2.003 105.069778 0.148 106.065079 1.626 106.925888 0.115 107.044884 0.121 107.049118 20.868999 107.052521 0.217 107.055969 0.178 107.061462 0.079 108.055588 0.033 108.493614 0.038 109.064857 0.039 114.029594 0.301 114.948265 0.105 115.054291 0.055 116.049545 0.107 117.057358 4.815 117.059555 0.071 118.041397 0.05 118.055527 0.082 118.06015 0.153 118.065155 22.371 118.068329 0.23 118.071587 0.074 119.04911 0.187 119.07283 2.499 120.080589 0.664 122.920738 0.109 124.936333 0.574 125.058945 0.08 128.06218 0.079 130.065262 0.264 131.049164 0.04 137.058228 0.371 137.954391 0.21 138.953323 0.102 146.035782 0.111 146.060043 0.388 146.956833 0.244 147.044174 0.72 147.067749 3.146 147.080582 0.06 148.047592 0.061 148.075653 7.601 148.087494 0.121 149.713928 0.05 149.717545 0.115 152.062088 0.069 152.951736 0.216 153.95929 0.33 154.946884 1.582 155.954376 0.117 155.965073 0.109 156.962769 0.366 157.075882 0.169 164.967407 0.321 170.951736 0.12 171.960373 0.079 172.087189 0.13 172.957687 0.297 173.499756 0.39 174.95195 0.725 175.039185 1.494 175.959732 0.185 178.946991 0.257 182.942764 0.168 184.94014 0.328 186.102509 0.19 187.086655 0.126 187.109146 0.077 189.102081 0.101 192.962433 1.588 193.970078 1.108 194.496399 0.156 199.95491 0.122 200.953827 0.621 203.501251 1.224 213.962921 0.431 214.097809 1.276 214.952148 0.232 215.105759 1.278 218.963486 0.092 230.093903 0.421 231.532516 0.138 232.960526 0.116 237.960114 0.78 261.098633 5.97 261.161957 0.115 END IONS BEGIN IONS TITLE=CCMSLIB00010151051 PEPMASS=261.098 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=MCE-DRUG NAME=BENZNIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151051 SCANS=21327 42.03381 0.322 46.994987 0.187 53.038532 0.203 54.033726 6.602 57.934639 0.319 58.932564 0.365 59.930187 0.206 61.010555 1.691 62.018353 0.702 65.03846 2.29 68.94252 0.311 69.044487 5.168 77.038406 0.653 77.940666 0.201 79.021072 2.514 79.054062 6.765 80.024536 0.189 81.044571 0.795 82.052376 0.769 83.06012 0.65 85.03936 0.236 90.046753 0.162 91.054024 100.0 91.060211 1.177 91.064339 1.439 91.06723 0.863 91.071365 0.418 95.04892 5.179 95.951294 0.179 96.055359 0.157 97.039391 0.444 98.047287 1.348 103.05423 0.389 104.049507 0.149 104.06189 0.952 104.910217 0.231 105.044632 0.599 105.069748 0.281 106.064926 2.171 106.925888 0.205 107.048981 20.551001 107.056602 0.338 107.061462 0.15 114.029594 0.57 114.948265 0.199 118.055527 0.155 118.065048 9.065 119.048882 0.272 119.0728 4.738 120.080582 1.259 122.920738 0.206 124.936333 1.087 125.058945 0.151 130.065353 0.261 137.058228 0.703 137.954391 0.398 138.953323 0.194 146.035782 0.21 146.059967 0.725 146.956833 0.463 147.044235 1.04 147.067749 5.964 148.075577 14.41 148.087494 0.229 149.718643 0.148 152.951736 0.41 153.95929 0.625 154.946884 3.0 155.954376 0.222 155.965073 0.207 156.962769 0.693 157.075882 0.321 164.967407 0.609 170.951736 0.227 171.960373 0.15 172.087189 0.247 172.957687 0.564 173.499756 0.739 174.95195 1.374 175.039185 2.832 175.959732 0.35 178.946991 0.487 182.942764 0.319 184.94014 0.622 186.102509 0.361 187.086655 0.239 187.109146 0.146 189.102081 0.191 192.962433 3.011 193.970078 2.101 194.496399 0.295 199.95491 0.232 200.953827 1.178 203.501251 2.321 213.962921 0.817 214.097809 2.418 214.952148 0.44 215.105759 2.424 218.963486 0.174 230.093903 0.798 231.532516 0.262 232.960526 0.22 237.960114 1.479 261.098633 11.319 261.161957 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010151052 PEPMASS=261.098 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=MCE-DRUG NAME=BENZNIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151052 SCANS=21328 42.03381 0.322 46.994987 0.187 53.038532 0.203 54.033756 6.602 57.934639 0.319 58.932564 0.365 59.930187 0.206 61.010559 1.691 62.018383 0.702 65.03846 2.29 68.94252 0.311 69.044579 1.781 77.038406 0.653 77.940666 0.201 79.021095 2.514 79.054077 6.765 80.024536 0.189 81.044571 0.795 82.052422 0.663 83.060249 0.187 90.046753 0.162 91.054085 100.0 91.060127 1.177 91.064445 1.439 91.067207 0.863 91.071449 0.418 95.049019 3.26 95.951294 0.179 97.039413 0.341 98.047523 0.487 103.05423 0.389 104.061966 0.629 104.910217 0.231 105.044632 0.599 105.069717 0.281 106.065018 0.775 106.925888 0.205 107.04908 6.458 114.029755 0.241 114.948265 0.199 118.065071 9.065 119.048882 0.272 119.07296 0.475 122.920738 0.206 124.936363 1.087 130.065292 0.261 146.035782 0.21 146.06012 0.675 146.956833 0.463 147.044235 1.04 153.95932 0.625 154.946884 1.025 155.954376 0.222 164.967407 0.609 172.957428 0.251 174.951981 0.185 175.039261 1.124 178.946991 0.487 192.962433 0.316 END IONS BEGIN IONS TITLE=CCMSLIB00010151053 PEPMASS=261.098 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=MCE-DRUG NAME=BENZNIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151053 SCANS=21329 54.033741 7.861 61.010536 0.563 62.018265 0.318 69.044563 5.116 79.021065 0.837 79.054039 2.65 82.052422 1.034 83.060211 0.665 85.039383 0.226 91.054039 100.0 91.060097 1.213 91.064407 1.391 91.067276 0.935 91.071251 0.435 95.048981 6.886 97.039467 0.597 98.04734 1.812 104.049507 0.2 104.061966 1.28 105.069786 0.311 106.065025 2.095 107.049034 27.622999 107.056396 0.454 114.029694 0.766 118.055527 0.208 118.065056 5.958 119.072876 6.369 120.080681 1.692 124.936203 0.357 130.06546 0.201 137.05838 0.8 137.954453 0.535 138.953323 0.26 146.059967 0.974 147.067917 6.118 148.075745 11.555 152.951675 0.551 153.959244 0.764 154.946976 4.032 155.9655 0.275 156.962982 0.931 157.075928 0.431 170.951736 0.305 171.960373 0.202 172.08786 0.236 172.957947 0.666 173.499817 0.994 174.95195 1.847 175.039276 3.806 175.959732 0.47 182.942764 0.282 184.940262 0.833 186.1026 0.288 187.086823 0.231 192.962555 4.047 193.970276 1.231 194.496399 0.397 200.955582 0.225 203.501556 0.553 213.963226 0.523 214.098053 1.34 215.106293 0.541 230.093842 0.405 237.960892 0.217 261.098907 0.908 END IONS BEGIN IONS TITLE=CCMSLIB00010151054 PEPMASS=261.098 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=MCE-DRUG NAME=BENZNIDAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151054 SCANS=21330 54.033607 3.932 69.044403 8.862 79.020912 0.576 79.053894 0.75 82.052261 0.905 83.060005 1.115 85.039345 0.405 91.053886 100.0 91.060379 1.99 91.064156 1.988 91.067215 0.934 95.048805 8.882 96.055359 0.269 97.039261 0.505 98.04715 2.21 104.061638 0.86 106.064819 3.724 107.048843 23.367001 107.056862 0.469 107.061462 0.257 114.029388 0.782 118.064842 2.386 119.072639 4.84 120.080444 1.601 125.058945 0.259 137.05809 1.205 137.954224 0.279 146.059601 0.46 147.067612 10.228 148.075485 24.712999 148.087494 0.394 149.718643 0.254 152.951904 0.287 153.959274 0.499 154.946716 2.7 155.964645 0.356 156.962524 1.047 157.075836 0.491 172.086716 0.423 172.957581 0.967 173.499588 0.495 175.038971 2.712 182.942764 0.547 184.940018 1.066 186.102448 0.618 187.086533 0.409 187.109146 0.25 189.102081 0.327 192.962158 2.494 193.970001 3.602 199.95491 0.397 200.953583 2.02 203.50119 3.98 213.962769 1.402 214.097702 4.147 214.952148 0.754 215.105667 4.156 218.963486 0.298 230.093933 1.369 231.532516 0.45 232.960526 0.377 237.960037 2.536 261.098602 19.410999 261.161957 0.374 END IONS BEGIN IONS TITLE=CCMSLIB00010151055 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151055 SCANS=21331 41.038586 7.491 43.054207 21.674999 48.984032 22.365 71.048981 100.0 76.978745 14.545 91.054253 9.0 107.085487 8.918 115.05423 5.909 119.085564 5.922 121.064713 10.215 144.057022 5.33 145.064774 11.644 147.080536 16.523001 149.69986 3.214 149.703217 4.997 149.707123 6.408 149.710907 6.616 149.713608 14.721 149.715866 19.344999 149.718277 9.53 149.719666 10.145 149.727188 7.029 150.046539 7.118 152.06221 9.667 159.080597 24.080999 160.088654 8.29 161.097397 7.871 163.054306 10.022 165.069962 4.8 171.080429 10.039 173.096542 7.538 173.521469 12.772 173.523651 14.742 173.52623 11.8 176.062378 10.493 183.057449 22.874001 183.080643 4.294 186.046661 5.109 187.054428 30.098 187.075531 20.188 188.062256 22.177999 189.070023 83.342003 190.07785 3.683 191.085663 3.562 195.080444 3.204 203.085724 10.541 211.052704 16.207001 211.112534 6.543 217.101181 6.221 218.109329 4.407 219.080612 3.452 221.096466 7.875 228.09375 4.478 231.080856 9.155 233.132736 3.723 234.067612 3.291 235.075424 5.757 237.091217 6.989 245.096588 7.44 246.104263 7.401 249.09137 9.651 250.099075 9.832 251.106964 3.523 251.143433 19.499001 252.15274 6.91 261.127869 15.718 264.114746 15.534 265.159302 4.33 266.166901 19.804001 275.143555 8.381 276.151581 24.450001 277.159546 8.17 278.130646 3.759 279.138519 88.332001 279.174164 4.197 293.154663 9.23 294.162537 8.727 295.172028 7.288 307.16925 7.071 317.154633 13.222 325.136017 8.351 329.1315 13.733 343.146912 31.736 353.129517 7.216 371.142151 19.341999 479.195831 6.963 479.202087 13.084 END IONS BEGIN IONS TITLE=CCMSLIB00010151056 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151056 SCANS=21332 41.038586 7.491 43.054207 21.674999 71.048981 100.0 76.978592 10.425 107.085442 8.918 121.064667 10.215 145.064774 11.644 147.080536 16.523001 159.080643 24.080999 160.088654 8.29 161.097397 7.871 171.080429 10.039 173.096542 7.538 173.521469 12.772 173.523926 12.847 173.526443 11.8 183.057526 22.874001 187.075531 20.188 211.052704 16.207001 211.112534 6.543 251.143509 19.499001 252.15274 6.91 261.128296 11.69 266.16684 14.717 275.14328 7.502 276.151794 15.47 277.159851 6.953 279.139008 53.098999 293.154663 9.23 294.162537 8.727 295.172028 7.288 307.16925 7.071 317.154633 13.222 325.136017 8.351 329.1315 13.733 343.146912 31.736 353.129517 7.216 371.142151 19.341999 479.195831 6.963 479.202087 13.084 END IONS BEGIN IONS TITLE=CCMSLIB00010151057 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151057 SCANS=21333 71.048996 46.771999 76.978592 43.290001 107.085442 37.033001 121.064667 42.417999 145.064774 48.351002 147.080444 68.614998 159.080673 100.0 160.088654 34.423 171.080429 41.688 173.096558 30.171 173.521698 51.589001 173.526062 49.0 251.143768 80.971001 252.15274 28.695 261.128113 48.544998 266.166656 50.040001 276.152557 35.296001 279.138428 33.526001 END IONS BEGIN IONS TITLE=CCMSLIB00010151058 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151058 SCANS=21334 43.054218 23.049 71.048981 100.0 147.080566 27.108999 159.080658 24.419001 173.096527 15.818 173.521118 26.801001 173.523926 26.959 183.057587 48.0 187.075699 27.142 211.052826 17.856001 251.143021 21.035 261.128632 15.542 266.167114 30.884001 275.14328 15.742 276.151428 32.464001 279.139038 46.668999 294.162537 18.313999 317.1539 14.929 325.136078 17.462 329.1315 18.082001 343.147644 20.228001 END IONS BEGIN IONS TITLE=CCMSLIB00010151059 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151059 SCANS=21335 41.038586 7.491 43.054203 21.674999 71.048981 100.0 147.080597 14.207 159.08049 7.554 161.097397 7.871 173.521591 12.29 173.527069 7.022 183.057434 18.327 187.075439 20.188 211.052628 16.207001 211.112534 6.543 266.166565 8.034 276.151733 8.018 277.159851 6.953 279.139099 53.098999 293.154663 9.23 295.172028 7.288 307.16925 7.071 317.154999 13.222 325.135986 8.351 329.131531 13.733 343.146698 31.736 353.129517 7.216 371.142151 19.341999 479.195831 6.963 479.202087 13.084 END IONS BEGIN IONS TITLE=CCMSLIB00010151060 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151060 SCANS=21336 71.049011 42.238998 76.978615 43.290001 107.08551 37.033001 121.064667 42.179001 145.064713 28.605 147.080261 68.614998 159.080734 100.0 160.088516 34.423 171.080048 41.688 173.096558 30.171 173.521698 51.589001 251.143692 80.971001 252.15274 28.695 261.12796 36.986 266.166931 50.040001 276.152588 29.202 279.137726 31.257999 END IONS BEGIN IONS TITLE=CCMSLIB00010151061 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151061 SCANS=21337 43.054218 23.049 71.048965 100.0 147.080673 25.195 159.080154 21.882 173.096344 15.818 173.521118 26.801001 183.057434 34.667999 187.075653 26.551001 211.052826 17.856001 251.143021 21.035 266.16745 30.884001 275.14328 15.742 276.151428 32.464001 279.138763 44.68 294.162537 18.313999 317.153687 14.929 325.136078 17.462 329.130371 18.082001 343.147888 19.337 END IONS BEGIN IONS TITLE=CCMSLIB00010151062 PEPMASS=479.2 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=MCE-DRUG NAME=clobetasone butyrate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 INCHIAUX=FBRAWBYQGRLCEK-AVVSTMBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151062 SCANS=21338 41.038586 7.491 43.054211 21.674999 71.049004 100.0 147.080597 14.207 159.08049 7.554 161.097397 7.871 173.527069 7.022 183.057678 18.327 187.075485 20.188 211.052795 16.207001 211.112534 6.543 266.166565 8.034 276.151733 8.018 277.159851 6.953 279.13916 53.098999 293.154663 9.23 295.172028 7.288 307.16925 7.071 317.154999 13.222 325.135986 8.351 329.131409 13.733 343.147095 31.736 353.129517 7.216 371.142212 19.341999 479.202087 13.084 END IONS BEGIN IONS TITLE=CCMSLIB00010151063 PEPMASS=251.085 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=MCE-DRUG NAME=Dansylamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cccc2c1cccc2S(N)(=O)=O INCHI=InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16) INCHIAUX=TYNBFJJKZPTRKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151063 SCANS=21339 42.033905 1.19 42.773067 0.102 51.022995 0.455 52.01823 1.876 53.038635 0.465 54.033875 0.296 55.029121 1.215 58.960541 0.34 59.014767 0.126 61.007328 0.105 62.015099 0.138 62.018375 0.193 62.772896 0.21 63.022942 4.63 64.018166 0.164 65.038574 0.708 75.022949 0.108 77.038582 1.264 79.021194 0.678 79.029068 3.12 79.054222 0.666 87.022919 2.005 88.018158 0.927 88.030724 0.267 89.038567 1.51 90.033852 0.261 90.046402 0.121 91.054222 0.616 93.0448 0.114 95.049149 5.618 97.039703 0.099 102.04641 0.436 103.05423 9.512 103.056374 0.109 104.049484 0.59 105.044746 0.823 112.018196 0.116 113.038589 9.449 113.041107 0.093 114.033844 1.581 114.046494 0.129 115.041656 0.635 115.05426 4.852 116.049492 1.795 116.062096 0.558 117.05732 0.587 117.069878 1.057 118.065277 0.232 119.049156 0.226 120.044418 0.116 126.04641 0.441 127.05426 0.873 128.049515 0.407 128.062103 2.561 129.044815 0.417 129.057343 0.423 129.069901 1.489 130.040039 0.188 130.06517 17.348 130.06752 0.118 130.070831 0.144 131.073074 0.425 132.044403 0.136 132.056976 0.103 134.060089 0.132 139.054214 0.119 140.04953 21.261 140.055908 0.152 141.057419 0.235 141.069977 0.214 142.052612 2.693 142.065231 1.226 142.077682 0.094 143.060471 1.498 143.073029 2.123 144.080856 5.182 145.06485 2.286 145.077362 0.28 145.08876 5.631 146.060135 0.163 146.096588 0.963 149.700958 0.145 149.704086 0.106 149.707489 0.168 149.713058 0.25 149.716232 0.368 149.718811 0.237 149.724579 0.182 149.727448 0.144 149.73085 0.094 153.057358 0.336 154.065186 3.306 155.06041 3.88 155.073029 1.972 156.068253 1.331 156.080963 5.493 157.045532 0.37 157.068497 0.413 157.076126 80.438004 157.078949 0.186 157.083801 0.611 157.085876 0.195 157.088028 0.178 157.099884 0.314 157.106445 0.366 158.06012 0.258 166.065353 0.116 167.060608 0.17 167.073227 0.169 168.068451 0.364 168.08107 0.567 169.076157 1.144 169.084305 0.116 169.088623 0.247 170.060257 0.141 170.080368 0.201 170.084061 0.456 170.096588 10.05 171.083221 0.211 171.091812 34.907001 171.09491 0.716 171.10083 0.181 171.104355 5.487 172.073563 0.209 172.075851 2.514 172.09967 14.75 172.102982 0.197 172.913773 0.249 173.08374 0.152 173.5242 0.409 186.091858 0.263 236.006302 0.326 236.043884 0.116 236.04744 0.383 236.050476 0.289 236.061707 60.424 236.072998 0.277 236.075638 0.409 236.079758 0.139 236.105652 0.278 236.117752 0.412 251.023926 0.625 251.085251 100.0 251.132782 0.414 251.1474 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010151064 PEPMASS=251.085 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=MCE-DRUG NAME=Dansylamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cccc2c1cccc2S(N)(=O)=O INCHI=InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16) INCHIAUX=TYNBFJJKZPTRKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151064 SCANS=21340 42.033993 0.238 58.960541 0.34 62.018375 0.193 62.772896 0.21 79.021194 0.678 115.054382 3.363 116.062424 0.2 117.057381 0.397 118.065414 0.232 128.062225 1.177 129.044968 0.417 129.069946 1.489 130.065338 4.601 131.073273 0.425 140.049774 1.993 141.057617 0.235 142.052658 0.229 142.065323 1.226 143.060532 1.498 143.073181 1.745 144.080978 5.182 145.077362 0.28 145.088791 5.631 146.096588 0.963 154.065353 2.696 155.073105 1.972 156.068817 0.21 156.081024 5.493 157.045532 0.37 157.076233 65.114998 157.099884 0.314 157.106445 0.366 168.081375 0.234 169.088272 0.205 170.080368 0.201 170.09668 5.696 171.091934 24.171 171.104965 2.525 172.073563 0.209 172.075821 0.817 172.099762 12.312 172.913773 0.249 173.5242 0.409 186.091858 0.263 236.006302 0.326 236.061752 53.043999 236.105652 0.278 236.117752 0.412 251.023926 0.625 251.085251 100.0 251.132782 0.414 251.1474 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010151065 PEPMASS=251.085 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=MCE-DRUG NAME=Dansylamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cccc2c1cccc2S(N)(=O)=O INCHI=InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16) INCHIAUX=TYNBFJJKZPTRKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151065 SCANS=21341 42.033993 0.366 58.960548 0.522 79.021317 0.558 115.054359 5.165 116.062424 0.307 117.057381 0.61 118.065414 0.356 128.062195 1.808 129.044968 0.641 129.070007 2.286 130.065338 7.066 131.073212 0.653 140.049774 3.061 141.057617 0.361 142.052658 0.351 142.065445 1.882 143.060547 2.3 143.073212 2.681 144.080994 7.958 145.077362 0.429 145.088821 8.648 146.096573 1.478 154.065384 4.14 155.073181 3.028 156.068817 0.323 156.081009 8.436 157.045532 0.569 157.076263 100.0 157.099884 0.482 157.106796 0.562 168.081375 0.36 169.088272 0.314 170.080368 0.309 170.096802 5.858 171.091995 37.120998 172.075821 1.254 172.099869 6.409 173.523941 0.627 236.061966 10.784 END IONS BEGIN IONS TITLE=CCMSLIB00010151066 PEPMASS=251.085 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=MCE-DRUG NAME=Dansylamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cccc2c1cccc2S(N)(=O)=O INCHI=InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16) INCHIAUX=TYNBFJJKZPTRKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151066 SCANS=21342 62.772896 0.21 79.021057 0.678 157.076401 0.35 170.096634 2.455 171.104645 2.07 172.099442 0.467 172.913773 0.249 236.061783 27.431999 251.023926 0.625 251.085251 100.0 251.132782 0.414 251.1474 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010151067 PEPMASS=251.085 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=MCE-DRUG NAME=Dansylamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1cccc2c1cccc2S(N)(=O)=O INCHI=InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16) INCHIAUX=TYNBFJJKZPTRKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151067 SCANS=21343 58.960533 0.511 62.018375 0.364 79.021278 0.987 115.054733 0.425 128.062332 0.794 129.06987 1.95 130.065308 1.891 131.07338 0.437 142.065048 0.984 143.060486 0.994 143.073135 1.559 144.080917 2.846 145.088745 9.443 146.096619 1.15 154.065231 1.369 155.072983 2.279 156.0811 2.523 157.076172 72.992996 157.105865 0.413 170.096634 10.738 171.091858 29.839001 171.10524 4.761 172.073563 0.395 172.099747 23.211 173.52475 0.376 186.091858 0.497 236.006302 0.614 236.061707 100.0 236.105652 0.525 236.117752 0.776 251.085236 4.227 END IONS BEGIN IONS TITLE=CCMSLIB00010151068 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151068 SCANS=21344 41.038673 0.119 41.576366 0.335 41.578651 0.222 42.033909 0.082 43.017918 0.092 50.015259 0.092 51.022995 1.004 52.018242 1.177 53.002235 0.154 53.020008 0.244 53.038666 1.295 54.01004 0.237 54.033901 0.052 55.017868 0.169 55.054287 0.156 62.015064 0.063 63.022934 0.374 65.038589 36.808998 65.041092 0.172 67.041687 0.052 78.033859 2.862 79.041664 0.472 80.049492 6.26 80.051643 0.088 80.054054 0.102 81.057243 0.28 83.049164 0.072 86.015068 0.105 87.022919 0.189 88.018074 0.125 88.030731 0.156 89.038544 0.127 90.033852 0.081 91.041664 0.09 91.054207 0.165 92.035805 0.165 92.044029 0.106 92.046051 0.279 92.049507 59.549999 92.052254 0.715 92.055939 0.089 92.058968 0.047 92.063004 0.255 93.044792 0.09 93.057335 1.092 94.065109 0.138 95.049133 0.126 96.044403 1.657 103.054253 0.082 104.049469 0.088 105.044769 2.983 106.028732 0.542 106.065109 0.124 107.060364 0.473 108.044472 1.414 108.068214 1.607 109.076057 0.129 110.06012 0.925 112.030685 0.077 113.02597 0.049 113.038551 0.625 114.033821 0.179 114.046387 0.146 115.041649 0.061 115.054237 0.343 116.049461 0.147 117.044846 0.08 117.057304 0.108 117.069794 0.068 118.052551 0.197 118.065132 0.212 119.049088 0.073 119.060326 0.122 119.072914 0.161 120.080772 0.058 121.039734 1.421 121.076027 0.523 124.039429 0.19 128.049469 0.304 129.044739 0.142 129.057281 0.133 130.052536 0.145 130.06517 0.664 131.06041 0.154 131.073135 0.178 132.056976 0.12 132.068192 0.28 132.080765 0.123 133.03978 0.958 133.076065 0.457 134.060074 0.09 134.096329 0.07 135.055588 0.056 138.033859 0.19 139.041656 0.172 140.034256 0.1 140.0495 3.51 141.0448 0.133 141.057297 0.289 142.052597 0.198 142.065231 0.183 143.060547 0.152 143.072922 0.05 144.068207 0.103 144.08078 0.321 145.075989 1.152 146.060043 0.104 146.083847 1.233 146.096329 0.079 147.055313 0.071 147.091812 0.656 148.099533 0.536 149.702133 0.045 149.707611 0.08 149.709702 0.074 149.713501 0.129 149.716522 0.189 149.719131 0.06 149.72438 0.09 151.049866 0.104 153.044647 0.063 155.060364 1.38 156.068192 0.829 157.052216 0.197 157.076141 1.156 158.060104 0.218 159.055359 0.188 161.107498 0.367 162.115677 0.107 163.123093 6.469 164.106964 0.055 165.0448 0.173 166.052673 1.161 167.060547 3.314 168.044449 0.101 168.068359 1.647 169.063736 0.103 169.076294 0.835 170.060181 0.128 171.055389 0.081 173.518265 0.147 173.523026 0.156 173.525787 0.158 175.123566 0.113 182.071472 2.323 183.055618 0.382 183.0793 3.722 184.063263 0.776 184.066147 0.23 184.082108 0.054 184.087158 7.386 185.071152 1.667 186.103043 0.191 189.102417 3.837 193.063629 0.303 194.071426 1.083 195.055496 3.336 195.076828 0.132 195.079239 0.095 196.06337 0.75 196.084824 0.103 210.066559 0.116 211.074524 0.895 212.021042 0.146 212.034851 0.547 212.04425 0.476 212.063095 0.164 212.066635 0.176 212.070221 0.587 212.072525 0.572 212.082169 100.0 212.09169 0.416 212.094086 0.728 212.097504 0.281 212.120544 0.284 212.130188 0.497 212.143585 0.171 213.066208 0.165 213.085464 0.203 220.087219 0.061 249.114075 0.202 267.125 0.272 340.155823 0.124 356.186859 0.192 374.197632 15.002 END IONS BEGIN IONS TITLE=CCMSLIB00010151069 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151069 SCANS=21345 41.576366 0.472 41.578651 0.314 53.018887 0.205 53.021984 0.167 53.038681 0.241 65.038612 3.736 78.033844 0.28 79.041611 0.163 80.049477 7.642 80.054054 0.144 92.035805 0.233 92.049538 40.299 92.063004 0.36 93.05735 1.541 96.044319 0.505 105.044846 1.398 106.028595 0.382 107.060387 0.667 108.044479 1.997 108.068275 2.269 110.06012 0.443 121.039726 2.006 121.076187 0.256 124.03949 0.268 131.073273 0.252 133.03981 1.352 146.084 0.476 147.091949 0.88 151.049866 0.147 157.076324 1.443 161.107712 0.278 162.115677 0.151 163.12323 4.57 167.060776 2.219 168.068649 0.69 169.076523 1.179 173.518265 0.207 173.526367 0.223 175.123566 0.159 182.071396 0.181 183.056564 0.32 183.079468 3.249 184.066147 0.325 184.087402 7.643 185.07135 1.783 186.103043 0.27 189.102539 5.417 194.071686 0.582 195.055679 3.339 195.076828 0.187 196.063553 1.059 196.084824 0.145 211.074677 1.264 212.021042 0.206 212.034851 0.772 212.04425 0.672 212.08226 100.0 212.120514 0.401 212.130188 0.702 212.143585 0.241 213.066162 0.233 213.08522 0.179 249.114075 0.285 267.125 0.384 340.155823 0.175 356.186859 0.27 374.197632 21.177 END IONS BEGIN IONS TITLE=CCMSLIB00010151070 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151070 SCANS=21346 53.038681 0.594 65.038605 9.233 78.033844 0.691 79.041611 0.404 80.049461 18.885 80.054054 0.355 92.035805 0.577 92.049515 99.589996 92.063004 0.889 93.057335 3.809 96.044319 1.247 105.044815 3.454 106.028595 0.944 107.06041 1.649 108.044464 4.934 108.068253 5.606 110.06012 1.095 121.039703 4.958 121.076187 0.633 124.03949 0.662 131.073273 0.622 133.039825 3.342 146.084 1.176 147.091919 2.174 151.049866 0.363 157.07634 3.566 161.107651 0.686 163.12323 10.368 167.060776 5.483 168.068649 1.705 169.076477 2.913 173.526443 0.551 175.123566 0.393 182.071396 0.447 183.056564 0.791 183.079453 8.029 184.065933 0.802 184.087402 18.889 185.07135 4.405 189.102692 2.167 194.071594 1.438 195.055664 8.252 195.076828 0.461 196.063568 2.617 196.084824 0.359 211.074631 3.123 212.03511 0.715 212.082321 100.0 212.120728 0.392 212.130051 0.706 213.06636 0.576 249.114075 0.703 340.155823 0.432 END IONS BEGIN IONS TITLE=CCMSLIB00010151071 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151071 SCANS=21347 41.576366 1.516 41.578651 1.007 163.123123 8.113 173.518265 0.664 189.102478 17.386999 212.082123 100.0 374.197632 67.976997 END IONS BEGIN IONS TITLE=CCMSLIB00010151072 PEPMASS=374.198 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=MCE-DRUG NAME=Motesanib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CNc2c1ccc(NC(=O)c1cccnc1NCc1ccncc1)c2 INCHI=InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) INCHIAUX=RAHBGWKEPAQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151072 SCANS=21348 53.018887 0.205 53.021984 0.167 65.038689 0.446 80.049561 1.505 92.049606 13.289 93.057411 0.326 105.045128 0.164 107.060303 0.202 108.044518 0.854 108.06839 0.47 121.039803 0.711 133.039749 0.539 147.092056 0.34 157.076248 0.169 161.107773 0.26 162.115677 0.151 163.123306 4.57 167.060791 0.321 169.076614 0.513 173.526291 0.204 183.079529 0.732 184.066635 0.145 184.087402 3.169 185.071381 0.494 186.103043 0.27 189.102631 2.403 194.071915 0.244 195.05571 1.068 196.063492 0.285 211.074905 0.263 212.021042 0.206 212.03476 0.772 212.04425 0.672 212.082291 100.0 212.120422 0.401 212.130234 0.702 212.143585 0.241 213.065872 0.16 213.08522 0.179 267.125 0.384 356.186859 0.27 374.198425 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010151073 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151073 SCANS=21349 42.335651 0.303 42.337921 0.441 48.98402 0.14 62.015106 0.175 63.022945 1.323 64.030762 0.085 65.038582 0.239 69.044579 4.276 72.983948 0.788 74.999603 0.175 81.044586 0.195 82.052414 0.351 89.038544 2.746 90.046387 1.133 96.983894 0.049 98.99958 1.471 124.987083 0.163 125.009743 0.074 125.012611 0.044 125.015198 100.0 125.017525 0.093 125.020599 0.063 125.024216 1.606 125.031967 1.059 125.036598 0.893 125.042747 0.294 125.049286 0.196 137.015625 0.107 149.704926 0.085 149.714554 0.108 149.717239 0.129 158.976273 0.124 170.976685 0.11 171.9841 0.133 173.516861 0.089 173.522964 0.134 173.526428 0.085 173.529007 0.135 178.07811 0.121 193.052795 2.433 212.039459 0.097 248.016464 0.137 381.032532 20.042999 END IONS BEGIN IONS TITLE=CCMSLIB00010151074 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151074 SCANS=21350 42.335651 0.303 42.337921 0.441 63.023155 0.121 69.044579 4.276 81.044586 0.195 82.052414 0.351 89.038452 2.258 90.046356 0.36 98.999489 0.822 124.987083 0.163 125.015182 100.0 125.024216 1.606 125.031967 1.059 125.036598 0.893 125.042747 0.294 125.049286 0.196 137.015625 0.107 149.704926 0.085 149.714493 0.108 149.717361 0.099 158.976273 0.124 170.976685 0.11 171.9841 0.133 173.516861 0.089 173.523392 0.134 173.529007 0.135 178.07811 0.121 193.052765 2.433 212.039459 0.097 248.016464 0.137 381.032532 20.042999 END IONS BEGIN IONS TITLE=CCMSLIB00010151075 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151075 SCANS=21351 63.023155 0.121 69.044563 4.276 81.044586 0.195 82.052414 0.351 89.038452 2.258 90.046356 0.36 98.999489 0.822 124.987083 0.163 125.015182 100.0 125.024162 1.606 125.031967 1.059 125.036598 0.893 125.042747 0.294 125.049286 0.196 137.015625 0.107 149.714493 0.108 158.976273 0.124 170.976685 0.11 171.9841 0.133 173.522476 0.125 178.07811 0.121 212.039459 0.097 248.016464 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010151076 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151076 SCANS=21352 42.335533 1.51 42.337845 2.201 69.04435 4.075 125.014877 24.527 125.025085 0.456 173.516739 0.429 193.052505 6.276 381.032562 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151077 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151077 SCANS=21353 42.335793 1.686 42.338085 1.394 69.044724 14.097 125.015305 100.0 125.036606 0.632 149.704926 0.579 149.717361 0.674 173.516968 0.604 173.529007 0.919 193.052902 16.504999 381.03244 81.468002 END IONS BEGIN IONS TITLE=CCMSLIB00010151078 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151078 SCANS=21354 69.044464 5.242 125.015129 100.0 173.524246 3.73 END IONS BEGIN IONS TITLE=CCMSLIB00010151079 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151079 SCANS=21355 63.023155 0.121 69.044563 4.276 81.044586 0.195 82.052414 0.351 89.038452 2.258 90.046356 0.36 98.999489 0.822 124.987083 0.163 125.015182 100.0 125.024162 1.606 125.031967 1.059 125.036598 0.893 125.042747 0.294 125.049286 0.196 137.015625 0.107 158.976273 0.124 170.976685 0.11 171.9841 0.133 173.522476 0.125 178.07811 0.121 212.039459 0.097 248.016464 0.137 END IONS BEGIN IONS TITLE=CCMSLIB00010151080 PEPMASS=381.032 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=MCE-DRUG NAME=econazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151080 SCANS=21356 42.335793 1.686 42.338085 1.394 69.044724 14.097 125.015312 100.0 125.036606 0.632 173.529007 0.919 193.052902 16.504999 381.03241 81.468002 END IONS BEGIN IONS TITLE=CCMSLIB00010151081 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151081 SCANS=21357 42.033924 1.597 43.041771 0.47 44.04958 0.953 54.033897 1.116 55.041706 3.373 56.049526 5.594 57.127911 0.938 57.131447 1.291 58.065186 1.004 64.018227 0.351 68.049484 2.988 69.044731 0.518 69.057297 2.147 69.987221 0.368 70.065125 3.595 71.072975 0.919 80.049469 0.476 81.044724 0.533 82.052589 1.24 83.060387 4.365 84.998093 0.654 89.038567 1.187 90.033836 1.281 91.054245 0.368 93.987206 0.818 96.002846 0.695 96.068245 0.512 97.076027 16.577999 98.083862 2.551 99.091743 0.372 105.044731 0.35 117.044739 1.378 120.998085 1.279 122.005844 0.68 123.013702 0.667 125.038696 0.364 128.049622 0.548 135.001175 0.445 135.055283 0.754 140.049408 0.506 143.047852 0.452 144.05574 0.559 149.712906 1.455 149.715912 2.212 149.718735 1.033 149.721313 0.585 149.723282 0.467 150.012131 0.369 150.024612 1.537 151.041855 0.53 152.049545 0.434 153.044891 0.67 164.049667 1.179 165.044937 0.514 170.060287 0.585 173.519165 1.039 173.521652 1.371 173.524216 1.46 173.526794 1.07 173.530045 1.099 177.044815 0.535 177.05751 0.558 177.069397 44.455002 178.052795 0.594 178.065338 0.653 179.060608 1.117 196.021698 0.464 223.032669 0.703 224.040634 0.941 225.048065 0.924 226.043839 0.703 237.048416 1.004 238.0439 0.534 238.056274 0.62 250.043732 0.814 251.03891 3.046 253.05452 2.812 260.093262 0.446 263.051331 0.387 264.04657 0.958 264.059296 0.671 265.054474 0.466 265.067078 0.804 266.062286 1.016 266.068756 1.522 266.075012 0.813 267.070129 2.307 277.054291 0.706 279.057495 0.565 279.070709 1.69 292.065613 1.488 292.071106 1.386 293.07373 5.33 293.086029 0.679 294.081177 13.213 295.065186 0.517 304.06546 0.398 305.074219 0.716 306.080872 1.908 306.134735 1.117 307.088654 1.719 310.100525 2.186 320.095093 0.869 322.075989 1.381 337.098694 0.693 338.107056 100.0 350.107422 3.234 351.114838 52.467999 352.12149 1.684 363.102692 1.99 364.122742 0.744 365.118134 2.744 378.125519 1.485 391.130157 0.697 514.168518 56.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010151082 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151082 SCANS=21358 56.049492 1.887 57.127911 0.938 57.131447 1.291 83.060455 1.156 97.075981 16.577999 98.083862 2.551 173.519165 1.039 173.521729 1.371 173.527512 1.07 173.530045 1.099 177.069397 29.200001 225.047989 0.924 251.038895 2.758 253.054535 2.812 266.068756 1.522 267.070099 2.307 277.053955 0.706 279.070709 1.69 292.071106 1.386 293.074158 5.33 294.081177 7.464 305.074219 0.716 306.080872 1.908 306.134735 1.117 307.088654 1.719 310.100525 2.186 320.095093 0.869 322.075989 1.381 337.098694 0.693 338.107056 100.0 350.107422 3.234 351.114838 52.467999 352.12149 1.684 363.102692 1.99 364.122742 0.744 365.118134 2.744 378.125519 1.485 391.130157 0.697 514.168518 56.971001 END IONS BEGIN IONS TITLE=CCMSLIB00010151083 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151083 SCANS=21359 56.049492 1.887 83.060455 1.156 97.075981 16.577999 98.083862 2.551 173.519165 1.039 173.521835 1.329 173.527512 1.07 173.529892 1.042 177.069397 29.200001 225.047989 0.924 251.038895 2.758 253.054535 2.812 266.068756 1.522 267.070099 2.307 277.053955 0.706 279.070709 1.69 292.071106 1.386 293.074158 5.33 294.081177 7.464 305.074219 0.716 306.080872 1.908 306.134735 1.117 307.088654 1.719 310.100525 2.186 320.095093 0.869 322.075989 1.381 337.098694 0.693 338.107056 100.0 350.107239 3.234 351.114838 52.467999 352.12149 1.684 363.102692 1.99 364.122742 0.744 365.118134 2.744 378.125519 1.485 391.130157 0.697 514.167175 1.215 END IONS BEGIN IONS TITLE=CCMSLIB00010151084 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151084 SCANS=21360 57.127911 1.646 57.131447 2.267 173.521622 2.407 173.530182 1.93 350.108124 1.502 514.168579 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151085 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151085 SCANS=21361 56.049496 1.887 83.060486 1.156 97.076004 15.943 98.083893 2.551 173.519165 1.039 177.069412 29.200001 225.048477 0.924 251.038971 2.758 253.054672 2.812 266.069763 1.522 267.07019 2.104 277.053955 0.706 279.070435 1.594 292.069977 1.205 293.07431 5.33 294.081177 7.464 305.074219 0.716 306.080475 1.908 306.133972 1.098 307.089142 1.719 310.100311 2.186 320.095093 0.869 322.075623 1.381 337.098694 0.693 338.107025 100.0 350.107269 3.234 351.114807 52.467999 352.121735 1.684 363.102997 1.99 364.124329 0.744 365.118103 2.744 378.125458 1.485 391.130157 0.697 514.166931 1.215 END IONS BEGIN IONS TITLE=CCMSLIB00010151086 PEPMASS=514.169 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=MCE-DRUG NAME=957054-30-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151086 SCANS=21362 57.127911 1.646 57.131447 2.267 173.521622 2.407 350.108124 1.502 514.168518 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151087 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151087 SCANS=21363 41.03867 1.322 50.015175 0.405 51.022987 2.654 52.030788 0.423 53.038612 0.121 55.017864 0.137 59.99012 0.208 60.990704 0.278 61.010529 0.477 62.015106 0.345 63.022942 2.904 64.026299 0.27 65.036491 0.09 65.038574 57.729 65.040718 0.453 66.041954 0.203 66.046402 0.304 67.054169 0.35 74.015091 0.115 75.022911 0.44 77.038559 0.165 79.021042 1.046 79.054253 0.14 81.069862 0.363 86.005737 0.672 87.009201 0.288 87.022919 0.314 87.996193 0.174 88.001564 3.548 89.038574 5.299 90.041931 0.409 91.045334 0.1 91.050797 0.368 91.054214 77.382004 91.056824 1.386 91.060234 0.406 92.049431 0.445 93.057266 1.145 94.041306 0.786 94.065002 1.256 95.049156 0.349 100.504776 0.412 102.004738 0.639 103.05423 0.202 107.049118 0.146 108.01651 0.311 108.044411 0.755 109.064812 18.421 109.066887 0.091 109.069199 0.166 109.072075 0.31 113.03862 0.088 114.046364 0.117 115.052116 0.168 115.054237 21.062 115.056473 0.145 115.058586 0.174 115.061859 0.286 116.057617 2.482 116.062035 0.093 117.057304 0.147 117.060898 1.679 117.069885 0.143 119.028755 0.513 119.038399 0.111 119.049149 100.0 119.051247 0.642 119.054283 0.518 119.056992 1.692 119.060104 10.938 119.064323 0.59 119.069221 0.897 119.074875 0.327 119.08062 0.149 120.057457 0.09 121.052284 0.376 126.046494 0.458 127.054306 0.234 128.049454 0.462 129.057236 0.336 130.041428 0.974 130.065277 1.03 130.506821 0.165 134.956116 0.38 135.957016 0.329 138.018127 0.32 139.016663 0.166 141.011627 0.16 143.049225 16.132 143.052658 0.118 143.073029 0.544 144.052643 1.944 144.080872 3.161 145.05542 2.302 145.064804 0.388 146.060242 0.098 148.039444 0.588 149.713043 0.096 149.715866 0.282 149.718979 0.092 150.951385 0.367 151.952744 0.393 153.057266 0.098 154.065247 3.284 155.060364 0.301 155.073013 2.236 156.044495 0.225 156.068283 1.17 158.060196 0.2 161.06076 0.174 166.050079 3.233 169.076248 0.797 170.080368 0.57 170.083908 0.105 171.055725 4.623 171.091873 4.93 172.059158 0.564 172.075546 0.206 173.061844 0.697 173.523056 0.204 173.52594 0.135 178.946869 0.219 179.060577 0.114 179.948227 0.347 181.076675 0.221 182.06012 0.47 183.068176 0.92 197.541382 0.455 197.958878 0.366 198.042404 0.266 198.536957 0.577 199.087021 2.245 212.107895 0.304 213.047455 0.367 241.044083 0.445 243.044464 0.384 258.070007 4.803 258.113861 7.232 258.279938 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010151088 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151088 SCANS=21364 59.99012 0.208 60.990704 0.278 61.010529 0.477 65.038452 3.253 67.0541 0.35 79.021042 1.046 86.005737 0.672 87.009201 0.288 87.996193 0.174 88.001564 3.548 89.038574 0.255 91.054123 34.911999 91.060051 0.406 92.049385 0.445 93.057243 0.911 94.064987 1.256 100.504776 0.412 102.004738 0.639 108.01651 0.311 108.044426 0.755 109.064774 17.139999 109.072075 0.31 115.054222 18.112 115.061859 0.286 116.05764 2.482 117.060875 1.679 119.028755 0.513 119.049088 100.0 119.056953 1.692 119.059891 10.525 119.064323 0.59 119.069221 0.897 119.074875 0.327 119.08062 0.149 121.052338 0.376 128.049484 0.462 130.041428 0.974 130.065323 1.03 130.506821 0.165 134.956116 0.38 135.957016 0.329 138.018127 0.32 139.016663 0.166 141.011627 0.16 143.049271 16.132 143.073181 0.362 144.052673 1.944 144.080978 3.161 145.05542 2.302 148.039505 0.588 150.951385 0.367 151.952744 0.393 154.065308 3.284 155.073013 2.236 156.044495 0.225 156.068314 1.17 158.060196 0.2 161.06076 0.174 166.050201 2.36 169.076324 0.797 170.080948 0.57 171.055725 4.623 171.091919 4.442 172.059158 0.564 172.075165 0.185 173.061844 0.697 178.946869 0.219 179.948227 0.347 181.076675 0.221 182.06012 0.47 183.068176 0.92 197.541382 0.455 197.958878 0.366 198.042404 0.266 198.536957 0.577 199.087021 2.245 212.107895 0.304 213.047455 0.367 241.044083 0.445 243.044464 0.384 258.070007 4.803 258.113861 7.232 258.279938 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010151089 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=MCE-DRUG NAME=tolmetin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151089 SCANS=21365 59.99012 0.569 60.990704 0.761 61.010551 1.306 65.038452 8.914 67.0541 0.958 79.021042 2.865 86.005791 1.514 87.009254 0.72 88.001602 8.012 89.038574 0.698 91.054123 95.653999 91.060051 1.113 92.049385 1.22 93.057243 2.496 94.065102 1.253 100.504776 1.129 102.004715 1.751 108.01651 0.851 108.044426 2.069 109.064789 46.962002 109.072075 0.85 115.054245 49.623001 115.061859 0.783 116.057655 6.8 117.06086 4.6 119.04921 100.0 119.060181 28.837999 119.069267 1.219 121.052338 1.029 128.049484 1.265 130.065323 2.821 143.049393 19.319 143.073181 0.992 144.052887 2.342 144.081039 8.662 145.055557 2.924 148.039505 1.611 150.95166 0.771 154.065369 8.999 155.073074 6.128 156.068314 3.206 166.050293 5.572 169.076447 2.183 170.080948 1.561 171.092133 1.202 182.060516 0.558 183.068237 1.274 END IONS BEGIN IONS TITLE=CCMSLIB00010151090 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=MCE-DRUG NAME=tolmetin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151090 SCANS=21366 61.010456 0.345 79.021011 0.955 86.005707 0.651 87.009163 0.288 88.001518 3.548 91.054131 1.451 94.064896 0.575 102.004784 0.354 109.064629 1.826 115.054131 6.223 116.057564 0.75 117.060898 0.555 119.028755 0.513 119.049011 100.0 119.058617 2.408 119.064102 0.498 119.069206 0.897 119.074936 0.327 130.04129 0.749 130.065247 0.597 130.506821 0.165 134.956116 0.38 135.957016 0.329 141.011627 0.16 143.049164 16.132 144.052521 1.944 144.08075 0.82 145.055344 2.302 150.951004 0.367 151.952866 0.393 154.065033 0.784 155.0728 0.628 156.044495 0.225 158.060028 0.2 166.050064 2.36 169.075974 0.271 171.055511 1.587 171.091812 4.442 172.059433 0.182 172.075165 0.185 173.061462 0.174 179.948029 0.18 181.076675 0.221 182.059952 0.47 183.067993 0.92 199.086792 1.769 212.107697 0.304 213.047455 0.367 241.043549 0.445 243.0439 0.384 258.069733 1.383 258.113251 0.511 END IONS BEGIN IONS TITLE=CCMSLIB00010151091 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=MCE-DRUG NAME=tolmetin (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151091 SCANS=21367 61.010639 0.157 79.021065 0.989 86.005722 0.739 87.009193 0.28 87.996193 0.192 88.001579 3.442 91.054405 0.435 94.064987 1.382 109.064819 0.441 115.054253 4.06 116.057663 0.478 117.060944 0.342 119.049126 100.0 119.056953 1.862 119.064514 0.649 119.069221 0.897 119.074806 0.311 119.08062 0.165 130.041534 1.072 130.06543 0.487 138.018127 0.352 139.016663 0.182 143.049347 13.277 144.052734 1.627 144.080933 0.241 145.055435 1.833 150.951797 0.165 151.952454 0.184 154.065491 0.168 158.060364 0.212 161.06076 0.192 166.050354 1.308 171.055801 5.088 171.092087 2.668 172.059067 0.621 173.061935 0.767 178.946869 0.241 179.948334 0.382 182.060074 0.175 183.068512 0.447 197.541382 0.501 197.958878 0.402 198.042404 0.292 198.536957 0.635 199.087189 2.471 212.10817 0.237 241.044998 0.286 243.04567 0.199 258.070068 5.286 258.113892 7.959 258.279938 0.168 END IONS BEGIN IONS TITLE=CCMSLIB00010151097 PEPMASS=146.154 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=MCE-DRUG NAME=heptaminol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)CCCC(C)(C)O INCHI=InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 INCHIAUX=LREQLEBVOXIEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151097 SCANS=21373 41.038567 16.02 41.041592 0.388 42.033875 0.42 43.054256 1.278 44.049522 6.368 44.979317 0.279 45.033337 0.262 45.987125 0.462 46.994938 1.538 48.990826 0.096 53.002205 0.207 53.013454 0.105 53.03854 0.759 54.010017 0.209 55.017853 0.146 55.05418 13.418 55.057198 0.236 55.934383 0.206 57.057316 0.554 57.069794 0.506 57.934662 0.739 58.065136 1.359 58.932552 0.465 59.048962 6.847 61.010548 0.512 62.01836 2.004 62.989758 0.559 64.014229 0.141 67.054115 0.909 69.065231 0.106 69.067673 0.478 69.069778 73.730003 69.073135 0.773 69.076355 0.965 69.078537 0.305 69.083855 0.137 70.065094 0.121 70.95768 0.257 71.08548 0.106 71.929237 0.084 72.08078 0.29 72.936996 0.47 74.927551 0.182 75.935211 0.413 78.013184 0.589 79.021034 2.021 81.016792 0.261 83.085556 0.14 90.947601 0.073 91.912415 0.204 111.11676 6.629 114.985451 0.135 115.984055 0.354 116.004776 0.148 116.485146 0.192 117.477585 0.071 119.907204 0.225 123.991425 0.263 124.492432 0.145 124.99012 0.58 125.49041 1.077 128.133072 0.138 128.136429 0.33 128.13913 1.166 128.143372 100.0 128.152176 1.285 128.156937 0.102 128.160553 0.77 128.16568 0.717 128.172089 0.336 134.919647 0.179 136.915512 0.092 137.918015 0.162 146.1539 8.075 147.980667 0.357 149.712585 0.152 149.715408 0.16 149.718323 0.125 150.950745 0.311 152.941833 0.622 153.948868 0.292 153.959442 0.452 155.92865 0.092 168.961853 0.078 170.952225 0.336 173.523392 0.185 185.964462 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010151098 PEPMASS=146.154 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=MCE-DRUG NAME=heptaminol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)CCCC(C)(C)O INCHI=InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 INCHIAUX=LREQLEBVOXIEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151098 SCANS=21374 41.038513 16.763 41.041592 0.406 43.054146 0.361 44.049419 1.244 44.979275 0.292 45.033337 0.275 45.987099 0.483 46.994892 1.609 53.038429 0.584 55.054081 11.1 55.057198 0.247 57.06971 0.529 57.934631 0.774 58.932503 0.487 59.048962 7.164 61.010502 0.536 62.018295 2.097 62.989723 0.585 67.054024 0.856 69.069664 55.916 69.073891 0.809 69.076462 1.009 69.078537 0.319 69.083855 0.143 70.957603 0.269 72.936935 0.492 74.927635 0.163 75.93515 0.432 78.013153 0.616 79.021027 2.115 81.016792 0.274 91.912384 0.214 111.116661 6.936 114.985451 0.141 115.984055 0.37 116.004776 0.155 116.485146 0.2 119.90712 0.235 123.991425 0.275 124.492432 0.152 124.990257 0.607 125.49041 1.127 128.14325 100.0 128.152176 1.344 128.160553 0.805 128.16568 0.751 128.172089 0.352 134.919571 0.187 137.91803 0.158 146.1539 8.45 147.980667 0.374 149.712585 0.159 150.950745 0.326 152.941925 0.65 153.948868 0.306 153.959488 0.473 END IONS BEGIN IONS TITLE=CCMSLIB00010151099 PEPMASS=146.154 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=MCE-DRUG NAME=heptaminol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)CCCC(C)(C)O INCHI=InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 INCHIAUX=LREQLEBVOXIEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151099 SCANS=21375 41.038509 70.927002 41.040569 1.694 41.041592 1.718 43.054146 1.529 44.049381 5.264 44.979275 1.235 45.033337 1.162 45.987099 2.044 46.994888 6.809 53.038429 2.472 55.05407 46.965 55.057198 1.045 55.0588 0.969 57.06971 2.238 57.934631 3.273 58.932503 2.059 59.048962 30.313 61.010487 2.268 62.018265 5.258 62.989723 2.475 67.054008 3.62 69.069641 100.0 69.073822 1.671 69.076454 1.871 69.078445 1.021 70.957603 1.139 72.936935 2.083 74.927635 0.69 75.93515 1.83 91.912384 0.904 119.90712 0.994 149.712585 0.674 END IONS BEGIN IONS TITLE=CCMSLIB00010151100 PEPMASS=146.154 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=MCE-DRUG NAME=heptaminol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)CCCC(C)(C)O INCHI=InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 INCHIAUX=LREQLEBVOXIEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151100 SCANS=21376 41.038582 0.555 44.04948 0.584 55.054131 1.14 57.069687 0.261 59.048916 0.422 61.010513 0.227 62.018303 1.766 62.989693 0.219 69.069664 35.650002 69.073822 0.584 69.076477 0.667 69.078537 0.319 78.013145 0.616 79.021034 2.115 81.016792 0.274 111.116653 6.936 115.983963 0.37 116.004776 0.155 116.485008 0.2 123.991425 0.275 124.492432 0.152 124.990387 0.607 125.49041 1.127 128.143234 100.0 128.152176 1.344 128.160568 0.805 128.16571 0.751 128.172089 0.352 146.1539 8.45 147.980667 0.374 150.950836 0.326 152.941895 0.424 153.948837 0.306 153.959427 0.384 END IONS BEGIN IONS TITLE=CCMSLIB00010151101 PEPMASS=146.154 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=MCE-DRUG NAME=heptaminol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(N)CCCC(C)(C)O INCHI=InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 INCHIAUX=LREQLEBVOXIEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151101 SCANS=21377 41.038555 1.954 44.049442 1.215 46.994919 0.467 55.054108 4.194 57.069717 0.783 59.048965 1.261 61.010529 0.375 62.018311 3.511 62.989758 0.366 67.054085 0.36 69.069672 93.610001 69.073975 1.355 69.076462 1.69 69.078407 1.001 69.083855 0.239 78.013161 0.729 79.021004 2.166 111.116676 10.21 114.985451 0.236 115.984169 0.481 116.485306 0.284 124.990036 0.584 125.490417 1.283 128.143265 100.0 128.152191 1.306 128.160522 0.783 128.165619 0.752 134.919571 0.313 137.91803 0.264 146.1539 3.358 150.950638 0.401 152.94194 1.089 153.948914 0.366 153.959549 0.792 END IONS BEGIN IONS TITLE=CCMSLIB00010151102 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151102 SCANS=21378 41.038673 2.313 42.033913 0.288 44.04948 0.362 44.913345 0.193 44.915871 0.27 50.015175 0.518 51.022984 4.572 53.002216 0.053 53.03867 0.027 54.010059 0.101 55.017864 0.066 56.049458 0.101 58.065071 0.153 62.015121 0.595 63.022945 4.945 64.030823 0.041 65.034233 0.039 65.038574 40.816002 65.041206 0.167 65.043549 0.067 68.049515 0.037 70.065002 0.38 72.080582 0.095 75.022964 0.052 80.049545 0.04 82.065041 0.132 84.080643 0.215 87.022873 0.044 89.038597 0.147 90.0466 0.064 91.032707 0.026 91.03476 0.027 91.039627 0.045 91.042282 0.036 91.046944 0.151 91.050644 0.393 91.054161 100.0 91.056824 1.275 91.060287 0.438 91.064461 0.817 91.067253 0.469 91.071381 0.2 91.076653 0.029 91.079041 0.083 92.057594 0.061 94.065109 0.368 95.060417 0.099 96.080864 0.068 97.075981 0.82 98.083847 0.045 99.091469 0.153 100.039314 0.03 102.04644 0.034 108.080803 0.087 109.076096 0.044 110.083832 0.123 113.038544 0.039 115.054253 0.512 116.062103 0.083 117.057381 0.042 125.070953 0.085 130.064957 0.032 139.05426 0.307 140.0495 0.11 140.062042 0.062 141.065918 0.149 141.069931 0.064 142.065201 0.194 143.073029 0.304 143.081848 0.065 144.080887 0.224 145.064865 0.044 145.088898 0.064 149.038589 0.026 149.707245 0.053 149.716293 0.181 149.723068 0.057 150.046402 0.097 151.054306 0.167 152.062073 0.685 153.069916 0.126 154.065186 0.053 156.080841 0.088 157.088638 0.216 157.097565 0.124 158.096527 1.997 161.038589 0.062 162.046478 0.121 163.054276 0.667 164.04953 0.06 164.062119 1.115 165.057251 0.03 165.069977 3.174 166.065262 0.312 166.07785 0.185 167.07309 0.213 167.085632 0.419 168.056961 0.042 168.080963 1.373 169.064911 0.217 169.088821 0.309 170.096619 0.325 171.104355 0.18 172.112213 0.08 173.522232 0.096 173.52478 0.106 173.526917 0.052 173.530075 0.076 174.046524 0.148 175.041824 0.069 175.054398 0.067 176.06221 0.376 177.057465 0.119 177.070038 0.177 178.065292 0.227 178.077881 0.5 179.060501 0.073 179.073135 0.163 179.080948 0.029 179.085663 1.556 180.080887 0.45 181.088821 1.597 181.101334 0.155 182.096725 0.985 183.091949 0.032 183.104645 0.556 184.099716 0.045 184.112427 0.357 185.03862 0.044 187.054321 0.215 188.049561 0.098 188.062241 0.062 189.057266 0.059 189.069962 0.548 190.065231 2.122 190.077881 0.034 191.067947 0.027 191.073044 1.853 191.078247 0.03 191.085815 0.06 192.068207 0.082 192.080887 1.808 193.064926 0.077 193.076065 0.059 193.08873 3.421 193.101181 0.097 194.060165 0.044 194.083954 0.061 194.096588 0.516 195.091827 0.145 195.104584 0.253 196.09964 0.289 196.11235 0.718 197.107727 0.137 198.046585 0.037 198.115311 0.083 198.128204 0.122 199.123245 0.082 200.062225 0.067 201.057434 0.312 202.065247 0.126 202.077942 0.071 203.060806 0.039 203.07312 0.563 204.068481 0.032 204.080963 2.482 204.086639 0.03 205.076324 0.58 205.088776 5.22 206.084274 0.32 206.096619 5.085 206.108002 0.027 207.091904 0.445 207.104477 1.554 208.100113 0.209 208.11235 9.808 208.123734 0.053 209.10762 0.263 209.1203 1.302 210.115387 0.072 210.128143 0.47 211.054398 0.058 211.123398 0.797 212.06221 0.041 212.130951 0.05 213.070145 0.194 213.138947 0.098 214.065399 0.117 215.073242 0.061 215.085709 0.114 216.068359 0.063 216.081055 0.436 217.076294 0.094 217.088928 0.424 218.084183 0.145 218.096756 0.873 219.091949 0.258 219.104599 0.313 220.099823 0.443 220.11235 5.957 221.107651 1.271 221.120148 6.777 221.12674 0.032 222.046738 0.03 222.091614 0.039 222.115417 0.355 222.127975 6.469 223.123337 0.653 224.062302 0.07 224.131348 0.103 225.065521 0.044 225.139282 0.152 226.069138 0.04 226.078018 0.13 227.072845 0.053 227.081284 0.049 228.084702 0.037 228.093491 0.033 229.088226 0.046 230.096695 0.069 231.104645 0.049 232.112289 0.061 234.128418 0.639 235.12326 0.249 236.131165 0.127 237.139175 0.378 238.147156 0.154 239.154831 0.675 248.144562 0.103 251.154633 1.249 252.162445 0.373 253.157791 0.054 253.169739 0.138 258.12854 0.341 259.136169 0.129 265.134613 0.071 268.120636 0.129 268.181458 0.576 269.189392 0.525 270.135712 0.075 271.136597 0.059 272.14743 0.141 281.129852 0.224 282.128479 0.03 282.137115 0.331 286.15976 0.077 296.143738 0.052 296.177155 0.501 297.149231 0.147 298.159027 0.083 300.175629 0.437 312.173615 1.109 313.179626 1.989 329.203308 0.07 343.218018 0.11 360.244171 0.37 388.164581 0.191 404.107483 0.083 404.19101 0.113 404.196838 0.068 404.234283 12.762 END IONS BEGIN IONS TITLE=CCMSLIB00010151103 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151103 SCANS=21379 42.033756 0.143 44.049435 0.715 44.913345 0.381 44.915871 0.534 56.04937 0.184 58.06501 0.302 63.022972 0.139 65.038445 3.184 70.06498 0.751 72.080582 0.187 82.064964 0.26 84.080643 0.424 90.046707 0.127 91.046944 0.299 91.054047 100.0 91.06031 0.864 91.064415 1.614 91.067253 0.926 91.07132 0.396 91.079041 0.164 92.057541 0.12 94.065025 0.447 96.080864 0.135 97.075912 1.134 99.091431 0.302 110.083755 0.163 125.070953 0.168 141.06604 0.178 143.081848 0.129 144.080933 0.442 145.089066 0.126 157.097565 0.246 158.096619 2.778 167.0728 0.12 168.080978 2.712 169.088852 0.61 170.096649 0.642 171.104309 0.329 172.112137 0.157 173.522507 0.19 173.526428 0.197 173.530075 0.15 179.086151 0.2 181.088928 3.154 182.096771 1.946 183.104691 1.098 184.112457 0.706 193.088684 0.234 194.09668 1.019 195.10463 0.5 196.112427 1.417 197.107956 0.271 198.128372 0.241 199.123245 0.162 205.088715 0.275 206.096924 2.001 207.104721 0.909 208.112625 3.327 209.120544 1.499 210.128159 0.927 211.123657 0.878 213.138809 0.194 220.112686 2.412 221.120499 3.866 222.128342 2.747 223.12413 0.327 224.131516 0.204 225.139465 0.3 234.128418 1.263 235.123535 0.128 236.13118 0.226 237.139389 0.668 238.147156 0.305 239.154999 1.333 248.144562 0.204 251.154968 2.467 252.162567 0.737 253.169739 0.273 258.12854 0.673 259.136169 0.254 265.134613 0.14 268.120636 0.254 268.18158 1.137 269.189484 1.037 270.135712 0.147 271.137207 0.117 272.14743 0.279 281.129852 0.442 282.137115 0.655 286.15976 0.152 296.177155 0.99 297.149353 0.29 298.159027 0.164 300.175629 0.863 312.173126 2.19 313.179718 3.929 329.203308 0.139 343.218018 0.218 360.244171 0.731 388.164581 0.376 404.107483 0.165 404.19101 0.223 404.196838 0.135 404.234283 25.205999 END IONS BEGIN IONS TITLE=CCMSLIB00010151104 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151104 SCANS=21380 42.033756 0.143 44.049419 0.626 56.049301 0.184 58.065044 0.263 63.022972 0.139 65.038445 3.184 70.06498 0.751 72.080498 0.154 82.065071 0.26 84.080658 0.424 90.046707 0.127 91.046936 0.299 91.054039 100.0 91.060539 0.864 91.064407 1.614 91.067245 0.926 91.071342 0.396 91.079041 0.164 94.065025 0.447 96.080818 0.135 97.075928 1.134 99.0914 0.245 110.083725 0.163 125.070953 0.168 141.066101 0.178 144.080933 0.442 145.089066 0.126 158.096588 2.778 167.0728 0.12 168.080978 2.712 169.088882 0.61 170.096741 0.642 171.104355 0.329 172.112381 0.157 173.523041 0.176 173.529999 0.145 179.086151 0.2 181.088898 3.154 182.096756 1.946 183.104706 1.098 184.112488 0.706 193.088684 0.234 194.096725 1.019 195.104599 0.5 196.112427 1.417 197.107941 0.271 198.128372 0.241 199.123245 0.162 205.088715 0.275 206.096909 2.001 207.104721 0.909 208.112595 3.327 209.120499 1.295 210.128098 0.782 211.123611 0.878 213.138809 0.194 220.112671 2.412 221.120499 1.604 222.128403 2.058 223.124161 0.327 224.131516 0.204 225.139618 0.14 234.128525 0.622 235.123535 0.128 236.13179 0.226 237.13942 0.668 239.155029 0.875 251.155029 1.661 252.162659 0.315 258.128632 0.508 265.134613 0.14 268.181854 0.218 269.189575 0.155 281.129303 0.208 296.177277 0.401 300.173981 0.133 312.174957 0.334 313.179688 0.407 388.164581 0.376 404.196838 0.135 END IONS BEGIN IONS TITLE=CCMSLIB00010151105 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151105 SCANS=21381 44.913345 1.511 44.915871 2.118 91.053864 16.399 173.52179 0.753 173.530136 0.596 221.119843 1.095 222.127197 0.442 234.127808 0.877 251.154648 1.604 252.160538 0.435 268.180603 1.137 269.189209 0.82 282.135651 0.68 300.174957 0.894 312.171509 6.19 313.179474 3.149 343.217896 0.655 360.243774 2.899 404.107483 0.653 404.234253 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151106 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151106 SCANS=21382 44.049446 0.873 56.04948 0.139 58.06498 0.369 65.038437 1.297 70.06498 0.851 72.08065 0.228 82.064751 0.161 84.080627 0.492 91.046959 0.25 91.054062 100.0 91.060059 0.981 91.06443 1.44 91.067261 0.904 91.071289 0.372 92.057541 0.147 94.065025 0.253 96.08091 0.153 97.075905 1.29 99.091454 0.369 110.083786 0.187 141.065964 0.211 143.081848 0.158 144.080917 0.388 157.097565 0.3 158.096664 2.102 168.080978 2.097 169.088806 0.412 170.096542 0.668 171.104248 0.396 172.111771 0.128 173.522766 0.198 173.526428 0.24 181.088974 2.547 182.096802 1.487 183.10466 1.327 184.112411 0.466 194.096542 0.375 195.10466 0.416 196.112411 1.201 197.107986 0.247 206.096954 1.098 207.104736 0.458 208.11264 3.637 209.12059 1.83 210.12822 1.132 211.123734 0.736 220.112701 1.972 221.120544 4.719 222.128342 3.353 223.124084 0.221 225.139404 0.367 234.128464 1.542 236.130142 0.162 237.139359 0.699 238.147156 0.372 239.154984 1.627 248.144562 0.249 251.154968 3.012 252.162842 0.9 253.169739 0.334 258.128479 0.822 259.136169 0.31 268.120636 0.31 268.181793 1.388 269.189514 1.266 270.135712 0.18 271.137207 0.142 272.14743 0.34 281.130096 0.54 282.137482 0.799 286.15976 0.186 296.177094 1.209 297.149353 0.354 298.159027 0.2 300.176056 1.054 312.174011 2.673 313.179779 4.796 329.203308 0.169 343.218109 0.266 360.245026 0.423 404.19101 0.272 404.235779 0.875 END IONS BEGIN IONS TITLE=CCMSLIB00010151107 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151107 SCANS=21383 42.033756 0.143 44.049419 0.626 56.049301 0.184 58.065044 0.263 63.022972 0.139 65.038452 3.184 70.064987 0.751 72.080498 0.154 82.065071 0.26 84.080658 0.424 90.046707 0.127 91.046936 0.299 91.054047 100.0 91.060616 0.864 91.064407 1.614 91.067245 0.926 91.071342 0.396 91.079041 0.164 94.065025 0.447 96.080818 0.135 97.075912 1.134 99.0914 0.245 110.083725 0.163 125.070953 0.168 141.066101 0.178 144.080933 0.442 145.089066 0.126 158.096619 2.778 167.0728 0.12 168.081024 2.712 169.088943 0.61 170.096741 0.642 171.104355 0.329 172.112381 0.157 173.529999 0.145 179.086151 0.2 181.088943 3.154 182.096725 1.946 183.104736 1.098 184.112488 0.706 193.088684 0.234 194.096695 1.019 195.104599 0.5 196.112503 1.417 197.107941 0.271 198.128372 0.241 199.123245 0.162 205.088715 0.275 206.096863 2.001 207.104721 0.909 208.112656 3.327 209.120514 1.295 210.128098 0.782 211.123611 0.878 213.138809 0.194 220.112732 2.412 221.120514 1.604 222.128357 2.058 223.124161 0.327 224.131516 0.204 225.139618 0.14 234.128525 0.622 235.123535 0.128 236.13179 0.226 237.13942 0.668 239.155045 0.875 251.154999 1.661 252.162659 0.315 258.128632 0.508 265.134613 0.14 268.181854 0.218 269.189575 0.155 281.129303 0.208 296.177277 0.401 300.173981 0.133 312.174957 0.334 313.179688 0.407 388.164581 0.376 404.196838 0.135 END IONS BEGIN IONS TITLE=CCMSLIB00010151108 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151108 SCANS=21384 44.913345 1.511 44.915871 2.118 91.053871 16.399 173.530136 0.596 221.119843 1.095 222.127197 0.442 234.127808 0.877 251.154648 1.604 252.160538 0.435 268.180603 1.137 269.189209 0.82 282.135651 0.68 300.174957 0.894 312.17157 6.19 313.179474 3.149 343.217896 0.655 360.243774 2.899 404.107483 0.653 404.234253 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151109 PEPMASS=404.233 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=MCE-DRUG NAME=metergoline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151109 SCANS=21385 44.04945 0.873 56.04948 0.139 58.06498 0.369 65.038467 1.297 70.06498 0.851 72.08065 0.228 82.064751 0.161 84.080627 0.492 91.046959 0.25 91.054077 100.0 91.060066 0.981 91.06443 1.44 91.067261 0.904 91.071289 0.372 92.057541 0.147 94.065025 0.253 96.08091 0.153 97.07589 1.29 99.091454 0.369 110.083786 0.187 141.065964 0.211 143.081848 0.158 144.080917 0.388 157.097565 0.3 158.096649 2.102 168.081055 2.097 169.088806 0.412 170.096542 0.668 171.104248 0.396 172.111771 0.128 173.526428 0.24 181.088989 2.547 182.096848 1.487 183.104691 1.327 184.112411 0.466 194.096542 0.375 195.10466 0.416 196.112411 1.201 197.107986 0.247 206.096909 1.098 207.104736 0.458 208.112701 3.637 209.120636 1.83 210.12822 1.132 211.123734 0.736 220.112778 1.972 221.12059 4.719 222.128372 3.353 223.124084 0.221 225.139404 0.367 234.128525 1.542 236.130142 0.162 237.139359 0.699 238.147156 0.372 239.154999 1.627 248.144562 0.249 251.155045 3.012 252.162933 0.9 253.169739 0.334 258.128479 0.822 259.136169 0.31 268.120636 0.31 268.181824 1.388 269.189728 1.266 270.135712 0.18 271.137207 0.142 272.14743 0.34 281.130096 0.54 282.137482 0.799 286.15976 0.186 296.177002 1.209 297.149353 0.354 298.159027 0.2 300.176056 1.054 312.174103 2.673 313.17981 4.796 329.203308 0.169 343.218109 0.266 360.245026 0.423 404.19101 0.272 404.235779 0.875 END IONS BEGIN IONS TITLE=CCMSLIB00010151110 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=MCE-DRUG NAME=beclomethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151110 SCANS=21386 43.017696 16.947001 43.461922 2.376 55.0177 3.264 55.053974 9.902 57.033318 3.358 65.038521 1.268 67.053947 14.308 69.033188 6.829 69.069595 6.47 77.038513 2.595 78.046318 1.197 79.053947 13.122 81.069572 10.246 83.048782 3.497 83.085457 1.493 91.054001 28.987 93.069626 16.964001 95.048836 8.809 95.08519 17.082001 97.064789 2.944 98.015068 1.588 102.046371 2.496 103.054031 1.961 104.061958 2.075 105.069595 23.374001 107.049011 5.038 107.085228 26.518999 109.064476 8.265 109.100891 8.279 111.022827 1.242 111.08004 3.142 115.054184 5.929 117.069664 11.451 119.08535 34.723 121.064568 85.653999 121.100838 7.27 123.080132 7.388 125.059471 3.696 126.04631 3.549 128.061829 6.504 129.06955 7.532 131.049042 4.944 131.085434 10.318 132.056992 6.481 133.064774 7.509 133.101074 8.52 135.080185 32.179001 137.095749 4.94 139.054108 1.86 141.069672 3.981 142.07753 4.789 143.085373 16.125 145.064728 18.246 145.101135 9.73 146.072418 3.69 147.080246 90.829002 147.094055 2.57 149.095917 5.467 149.713684 4.182 149.716309 9.902 149.718521 2.085 150.046356 8.706 151.054153 2.689 151.075058 11.88 152.062012 26.112 153.069763 4.06 153.090591 8.322 155.085373 8.239 156.093018 2.671 157.064941 2.527 157.100906 8.004 158.072739 8.577 159.080322 24.513 161.095963 26.162001 163.075714 3.117 165.070312 3.964 167.086029 5.296 167.106506 3.35 169.064804 4.479 169.085632 20.149 169.101532 4.918 170.072739 4.683 171.080368 49.283001 171.117157 4.259 172.088776 3.539 173.095963 20.68 173.520172 4.287 173.524658 5.135 173.527542 3.918 175.112183 3.671 177.090805 5.825 178.07753 3.496 179.085495 10.552 179.106537 3.951 181.064972 4.607 181.101807 3.797 182.072647 6.387 183.080521 8.106 183.11705 2.794 184.088608 3.775 185.096039 13.916 187.111679 7.329 191.086655 3.373 192.093567 3.601 193.101257 9.108 194.073074 3.042 194.109634 3.25 195.080826 9.32 195.100922 3.292 195.117538 3.426 196.088608 11.373 197.0961 20.625 199.11142 5.763 204.094467 4.602 205.101776 4.564 206.109528 5.042 207.058167 2.745 207.080414 4.142 207.117004 4.079 208.088684 10.281 209.096466 25.021 210.104309 10.339 211.111938 14.657 213.127594 2.245 215.106415 9.883 216.094467 3.207 219.079514 2.902 219.117813 3.714 220.088776 3.732 221.096649 10.558 221.132523 3.998 222.104385 16.565001 223.112122 17.091999 224.120087 16.861 225.127472 4.822 227.106613 3.141 229.102005 3.419 230.108902 3.849 231.117798 3.987 233.073074 3.187 233.096741 8.053 234.104507 7.094 235.112106 11.97 236.119675 4.538 237.127457 25.462999 239.143112 28.591999 245.097549 2.682 245.133209 3.041 246.104645 2.483 247.112579 7.873 248.120392 11.198 249.12764 11.674 251.143372 3.853 255.138535 4.769 259.113617 2.859 260.120117 2.649 261.128204 6.352 262.136078 7.579 263.143341 20.493999 264.15097 3.463 267.13797 4.802 275.14325 8.115 276.151886 2.813 277.158966 20.563 278.166595 4.496 279.140472 2.789 279.17453 49.555 289.1586 9.039 291.174683 24.5 295.169495 9.253 297.185333 9.996 301.158783 11.373 307.169403 10.828 309.185242 6.854 311.163788 2.623 313.135956 4.505 319.169067 23.030001 331.146149 3.838 337.179749 22.923 355.144897 2.844 355.190399 16.288 373.155182 3.259 373.202209 8.076 391.167358 100.0 391.226685 2.955 409.17749 5.106 END IONS BEGIN IONS TITLE=CCMSLIB00010151111 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=MCE-DRUG NAME=beclomethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151111 SCANS=21387 43.017696 16.947001 43.461922 2.376 55.0177 3.264 55.053974 9.902 57.033318 3.358 67.053947 14.308 69.033188 6.829 69.069595 6.47 79.053917 13.122 81.069572 10.246 83.048782 3.497 91.053955 28.987 93.069603 16.964001 95.048782 8.809 95.08519 17.082001 97.064789 2.944 105.06958 23.374001 107.048981 5.038 107.085228 26.518999 109.064476 8.265 109.100891 8.279 111.08004 3.142 115.054207 5.929 117.069626 11.451 119.085304 34.723 121.064568 85.653999 121.100838 7.27 123.080132 7.388 125.059471 3.696 128.061768 6.504 129.06955 7.532 131.085434 10.318 132.057083 3.266 133.064774 7.509 133.101074 8.52 135.080185 32.179001 137.095749 4.94 141.069672 3.981 142.07753 4.789 143.085373 16.125 145.064728 18.246 145.101135 9.73 146.072418 3.69 147.080185 90.829002 147.094055 2.57 149.095917 5.467 151.075027 11.88 153.069794 4.06 153.090515 8.322 155.085373 8.239 156.093018 2.671 157.064941 2.527 157.100906 8.004 158.072739 8.577 159.080322 24.513 161.095978 26.162001 163.075714 3.117 165.070312 3.964 167.086029 5.296 167.106506 3.35 169.064804 4.479 169.085602 20.149 169.101532 4.918 170.072739 4.683 171.080353 49.283001 171.117157 4.259 172.088776 3.539 173.095947 20.68 173.519684 4.287 173.527542 3.918 175.112183 3.671 177.090805 5.825 178.07753 3.496 179.085495 10.552 179.106537 3.951 181.064972 4.607 181.101807 3.797 182.072647 6.387 183.080521 8.106 183.11705 2.794 184.088608 3.775 185.096054 13.916 187.111694 7.329 191.086655 3.373 192.093567 3.601 193.101257 9.108 194.073074 3.042 194.109634 3.25 195.080872 9.32 195.100922 3.292 195.117538 3.426 196.088608 11.373 197.096115 20.625 199.11142 5.763 204.094467 4.602 205.101776 4.564 206.109528 5.042 207.058167 2.745 207.080414 4.142 207.117004 4.079 208.088806 10.281 209.096497 25.021 210.104309 10.339 211.111938 14.657 213.127594 2.245 215.106354 9.883 216.094467 3.207 219.079514 2.902 219.117813 3.714 220.088776 3.732 221.09668 10.558 221.132523 3.998 222.104431 16.565001 223.112152 17.091999 224.120087 16.861 225.127502 4.822 227.106613 3.141 229.102005 3.419 230.108902 3.849 231.117798 3.987 233.073074 3.187 233.096878 8.053 234.104507 7.094 235.112137 11.97 236.119675 4.538 237.127518 25.462999 239.143173 28.591999 245.097549 2.682 245.133209 3.041 246.105179 2.483 247.112579 7.873 248.120392 11.198 249.12764 11.674 251.143372 3.853 255.138535 4.769 259.113617 2.859 260.120117 2.649 261.128204 6.352 262.136078 7.579 263.143494 20.493999 264.151001 3.463 267.138062 4.802 275.14325 8.115 276.151886 2.813 277.158966 20.563 278.166595 4.496 279.140472 2.789 279.174561 49.555 289.158478 9.039 291.174683 24.5 295.169647 9.253 297.185364 9.996 301.158752 11.373 307.169403 10.828 309.185242 6.854 311.163788 2.623 313.135956 4.505 319.169067 23.030001 331.146149 3.838 337.179749 22.923 355.144897 2.844 355.19043 16.288 373.155182 3.259 373.202209 8.076 391.16748 100.0 391.226685 2.955 409.17749 5.106 END IONS BEGIN IONS TITLE=CCMSLIB00010151112 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=MCE-DRUG NAME=beclomethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151112 SCANS=21388 43.017696 18.658001 55.0177 3.593 55.053974 10.902 57.033318 3.697 67.053947 15.752 69.033188 7.519 69.069595 7.124 79.053917 14.447 81.069572 11.281 83.048782 3.85 91.053955 31.914 93.069603 18.677 95.048782 9.699 95.085281 18.806 97.064789 3.241 105.06958 25.733999 107.048981 5.547 107.085251 29.195999 109.064476 9.1 109.100967 9.115 111.08004 3.459 115.054207 6.528 117.069626 12.608 119.08532 38.229 121.06459 94.303001 121.100861 8.004 123.0802 8.134 125.059357 3.101 128.061768 7.16 129.06955 8.293 131.085434 11.36 132.057083 3.596 133.064774 8.267 133.101074 9.38 135.080307 35.428001 137.095871 5.439 141.069672 4.383 142.07753 5.273 143.085373 17.753 145.064728 20.087999 145.101135 10.713 146.072418 4.062 147.080368 100.0 147.094055 2.829 149.096069 4.698 151.075394 11.868 153.069794 4.47 155.085373 9.071 156.093018 2.941 157.064941 2.782 157.100906 8.812 158.072739 9.443 159.080399 26.988001 161.096191 28.804001 165.070312 4.364 167.086029 5.831 169.064804 4.931 169.101532 5.415 170.072739 5.156 171.080536 54.259998 171.117157 4.689 172.088776 3.896 173.096237 22.768 173.527542 4.313 175.112183 4.042 178.07753 3.849 179.085495 11.618 181.064972 5.072 181.101807 4.181 182.072647 7.032 183.080551 8.924 183.11705 3.076 184.088608 4.156 185.096527 15.321 187.112503 5.335 191.086655 3.714 192.093567 3.964 193.101257 10.027 194.073074 3.35 194.109634 3.578 195.080872 10.261 195.117538 3.771 196.088608 12.521 197.09642 22.707001 199.111862 4.918 204.094467 5.067 205.101776 5.025 206.109528 5.551 207.058167 3.022 207.080414 4.56 207.117004 4.491 208.088806 11.319 209.096542 27.547001 210.104309 11.383 211.112289 16.136999 215.106445 3.095 216.094467 3.53 219.079514 3.195 219.117813 4.089 220.088776 4.109 221.09668 11.624 221.132523 4.402 222.104431 18.238001 223.11232 18.816999 224.120087 18.563999 225.127869 4.459 229.102005 3.764 230.108902 4.237 231.117798 4.39 233.096878 8.867 234.104507 7.81 235.112625 13.178 236.119675 4.996 237.128098 15.195 239.143951 8.969 245.097549 2.953 245.133209 3.348 246.105179 2.734 247.112579 8.668 248.120392 12.328 249.12793 12.853 259.113617 3.148 260.120117 2.917 261.128723 6.993 262.136078 8.344 263.144012 22.563 264.151001 3.813 276.151886 3.097 277.159698 3.176 279.174652 4.168 END IONS BEGIN IONS TITLE=CCMSLIB00010151113 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=MCE-DRUG NAME=beclomethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151113 SCANS=21389 43.461922 2.376 43.463852 2.286 107.085274 2.42 121.064362 4.101 125.059898 2.443 135.080063 10.823 137.095749 2.746 147.079926 28.589001 151.074768 7.123 153.090378 7.416 161.095734 7.757 169.085464 20.149 171.080063 9.926 173.095673 13.645 173.519684 4.287 177.090775 4.557 179.106262 2.702 185.095551 6.729 187.11142 4.631 195.100403 2.727 197.095016 3.87 199.11113 3.49 209.096909 2.507 211.111679 5.589 213.127594 2.245 215.106155 5.728 223.111435 2.557 225.127884 2.576 235.11055 2.855 237.127274 20.200001 239.143036 13.213 249.126862 2.712 255.138794 2.744 261.128784 4.064 263.143097 8.351 267.138855 3.627 275.143005 5.997 277.159058 13.811 278.166718 2.423 279.140472 2.789 279.17453 35.074001 289.15799 3.685 291.174622 18.493 295.170074 6.362 297.184875 7.582 301.158569 9.896 307.169159 7.972 309.184906 6.854 311.163788 2.623 313.135345 3.31 319.168945 23.030001 331.14566 3.838 337.179657 22.923 355.144897 2.844 355.19043 16.288 373.155182 3.259 373.202026 8.076 391.16745 100.0 391.226685 2.955 409.17749 5.106 END IONS BEGIN IONS TITLE=CCMSLIB00010151114 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=MCE-DRUG NAME=beclomethasone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151114 SCANS=21390 95.084839 7.735 107.085129 10.53 109.100754 8.058 119.085182 5.214 121.064423 16.639999 121.100792 7.042 123.080017 8.17 125.05928 6.325 135.080048 34.819 137.095612 8.33 147.079971 73.572998 149.095795 9.356 151.074844 20.330999 153.090637 14.241 159.079956 8.732 161.095688 23.76 163.075714 5.335 167.106506 5.734 169.085754 29.518 171.080109 41.389999 173.095825 32.625 177.090836 9.969 179.10672 6.762 183.080429 5.751 185.09581 22.405001 187.111343 12.542 195.101364 5.634 197.095871 12.767 199.111267 9.863 209.095947 6.84 211.111649 22.304001 215.10643 16.913 223.11203 13.832 225.126999 8.253 227.106613 5.374 233.073074 5.454 235.111877 9.055 237.127411 43.576 239.143021 48.931 249.127472 12.063 251.143372 6.593 255.138397 8.161 261.127167 9.305 263.143005 25.174999 267.137482 8.218 275.143433 13.887 277.158783 35.189999 278.166534 7.694 279.174591 84.805 289.158691 15.468 291.174713 41.928001 295.169342 15.836 297.18573 17.107 301.158936 19.464001 307.169586 18.531 309.185577 11.569 313.136414 7.709 319.16922 30.988001 331.14682 4.933 337.179871 37.174999 355.190399 21.679001 373.202637 6.305 391.167572 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151115 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151115 SCANS=21391 43.017933 1.767 51.022953 5.635 53.038612 3.016 63.022945 4.382 67.041634 3.066 71.085327 3.375 77.038551 12.402 79.054184 13.94 80.049469 1.794 81.069847 2.985 89.038544 1.878 91.054047 4.253 95.049118 10.562 97.064705 13.842 105.044731 2.086 105.069748 3.563 106.065079 100.0 109.064697 13.983 115.054192 4.423 119.085495 2.098 123.08046 1.62 145.101044 4.31 147.116821 3.373 149.715378 8.987 149.718155 2.834 157.100739 2.82 161.095703 3.865 171.117172 2.906 173.518829 4.068 173.524643 5.038 173.526825 1.384 175.148361 2.995 249.047333 5.297 250.050842 8.575 253.195328 3.846 271.206238 14.381 295.207275 3.814 313.217072 29.198 429.12738 3.553 END IONS BEGIN IONS TITLE=CCMSLIB00010151116 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151116 SCANS=21392 71.085327 8.994 91.053993 11.334 97.064606 36.893002 105.069557 8.476 106.064934 100.0 109.064629 37.266998 145.100998 11.487 147.116898 8.99 149.715775 10.273 157.100739 7.516 161.095703 10.3 171.117172 7.745 173.518829 10.843 173.523743 11.16 173.52623 12.248 249.047333 14.117 250.050842 22.854 253.19545 10.251 271.206665 29.870001 295.207275 10.166 313.217224 77.82 429.12738 9.469 END IONS BEGIN IONS TITLE=CCMSLIB00010151117 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151117 SCANS=21393 91.053993 12.622 97.064636 41.085999 105.069557 9.439 106.064911 100.0 109.064552 41.502998 145.100998 12.792 147.116898 10.012 149.715775 11.44 157.100739 8.37 161.095703 11.471 173.523743 12.428 249.047333 15.722 250.050842 25.452 END IONS BEGIN IONS TITLE=CCMSLIB00010151118 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151118 SCANS=21394 71.085327 8.994 97.064529 19.107 106.064949 100.0 109.064697 20.599001 171.117172 7.745 173.52623 12.248 253.19545 10.251 271.206512 29.870001 295.207275 10.166 313.217499 23.018 END IONS BEGIN IONS TITLE=CCMSLIB00010151119 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151119 SCANS=21395 106.064941 100.0 109.064781 10.781 173.518829 12.075 271.206818 32.589001 313.217133 86.666 429.12738 10.546 END IONS BEGIN IONS TITLE=CCMSLIB00010151120 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151120 SCANS=21396 91.053993 12.622 97.064636 41.085999 105.069557 9.439 106.064911 100.0 109.064529 41.502998 145.100998 12.792 147.116898 10.012 157.100739 8.37 161.095703 11.471 173.523743 12.428 249.047333 15.722 250.050842 25.452 END IONS BEGIN IONS TITLE=CCMSLIB00010151121 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151121 SCANS=21397 71.085327 8.994 97.064529 19.107 106.064949 100.0 109.064568 20.599001 171.117172 7.745 173.526871 12.248 253.19545 10.251 271.206543 29.870001 295.207275 10.166 313.217438 23.018 END IONS BEGIN IONS TITLE=CCMSLIB00010151122 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=HYDROXYPROGESTERONE CAPROATE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151122 SCANS=21398 106.064941 100.0 109.064781 10.781 173.519531 12.075 271.206818 32.589001 313.217194 86.666 429.12738 10.546 END IONS BEGIN IONS TITLE=CCMSLIB00010151123 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151123 SCANS=21399 41.038624 1.469 43.017887 0.178 47.012798 0.22 50.015125 0.46 51.515461 0.245 53.002228 0.701 57.013531 6.899 59.02916 1.252 59.519844 0.166 63.022934 4.374 66.033783 0.259 67.017815 0.504 67.041641 8.937 69.03344 8.345 75.022911 0.678 76.018127 0.277 77.025986 0.61 78.033737 0.279 81.013489 2.373 83.029129 16.358 83.031372 0.3 84.036957 1.072 87.022919 1.944 88.018166 0.327 89.038597 0.28 93.044731 12.9 94.021301 0.617 94.052513 58.370998 94.05542 0.885 95.029091 0.304 95.03653 3.916 95.060333 0.22 96.036949 0.22 96.044266 0.28 99.022888 0.351 100.018166 1.028 106.021339 0.19 107.029137 15.233 108.024361 1.901 108.036903 0.179 109.0448 0.731 110.040016 7.767 110.047379 0.244 112.031883 0.64 113.038704 1.979 114.033836 0.327 116.030663 0.312 116.04966 0.227 117.057274 0.244 119.060371 0.2 120.024399 0.558 120.031677 0.198 120.037033 0.269 122.016212 0.802 122.039963 0.484 123.035255 0.844 124.018173 0.356 126.033913 0.181 126.042313 1.914 129.038406 7.793 130.06517 0.186 131.029175 0.376 132.024399 0.732 132.036957 0.86 133.038818 0.425 133.041885 0.203 133.044785 70.615997 133.047043 0.819 133.05011 0.548 133.052399 0.208 134.040039 11.334 134.043076 0.19 134.047302 0.211 134.083771 0.237 135.047806 0.461 138.034988 5.508 140.049469 4.048 143.060379 0.863 144.025513 4.224 144.068161 1.889 145.03334 1.372 146.04007 1.358 148.019318 7.379 148.030533 4.258 149.708572 0.231 149.712448 0.351 149.715515 1.089 149.718079 0.731 149.72139 0.266 150.071457 0.279 152.050598 1.337 153.03833 0.218 153.0448 0.388 154.039932 0.227 158.040085 2.966 158.060074 0.29 159.047928 1.955 160.055725 32.551998 161.039734 0.578 162.078598 0.337 163.066605 0.27 164.014313 2.398 164.05014 0.392 166.03006 0.19 166.046341 1.289 168.055832 0.228 170.040222 0.187 170.071411 0.388 171.055511 0.292 173.051041 1.786 173.516541 0.498 173.521591 0.458 173.524368 0.791 173.526657 0.731 174.035034 0.363 176.030991 0.281 178.06636 0.285 180.045685 0.607 184.056061 0.227 187.042877 0.377 187.066849 0.212 188.030914 0.258 188.037888 0.301 188.040756 0.588 188.042831 0.431 188.046783 0.534 188.05072 91.818001 188.058502 0.68 188.060776 0.657 188.074768 0.242 189.045578 0.299 190.07756 1.883 191.041718 0.463 191.061447 0.667 192.025375 0.263 193.032501 0.331 193.057251 1.057 194.065247 0.176 198.066254 0.19 201.045929 0.639 206.049896 0.656 206.061356 100.0 206.070145 0.323 206.072845 0.623 206.076126 0.263 212.050812 0.199 218.072586 2.627 219.056442 0.308 221.052139 0.304 222.059952 0.232 223.044159 0.636 236.074875 0.246 237.082458 0.337 238.031082 0.341 238.053009 0.177 238.064575 0.529 238.067398 0.391 238.078827 73.792999 238.093124 0.276 239.06279 11.175 240.046341 0.282 247.066452 0.184 248.063141 0.612 264.05838 17.716999 264.090271 0.314 264.094482 0.298 265.043365 0.826 278.110352 0.825 288.094727 4.329 290.038452 0.411 294.067383 0.221 298.726959 0.259 304.09024 0.387 306.105225 9.983 312.078094 0.885 314.074158 1.548 332.037567 0.362 332.084106 19.900999 333.068146 1.323 342.086273 0.515 358.079437 1.281 382.103668 0.918 400.109894 0.423 426.106842 0.309 443.132233 2.253 511.158661 9.791 511.245483 0.365 END IONS BEGIN IONS TITLE=CCMSLIB00010151124 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151124 SCANS=21400 69.033417 29.330999 94.052597 2.502 110.040085 1.788 133.044876 8.747 138.035034 8.968 148.019409 7.109 160.055801 12.845 164.014404 4.837 173.516541 1.751 173.524536 2.518 173.527008 2.569 188.030914 0.907 188.050888 54.974998 206.061478 100.0 223.044159 2.235 238.079102 36.881001 239.063034 7.555 248.063141 2.152 264.058411 62.273998 264.090271 1.105 265.043365 2.902 288.094971 9.563 290.038452 1.444 298.726959 0.91 304.09024 1.359 306.105194 35.089001 312.078094 3.111 314.074402 5.441 332.037567 1.271 332.084381 36.027 333.068512 2.446 342.086273 1.811 358.079437 4.504 382.103668 3.227 400.109894 1.486 426.106842 1.086 443.132233 7.919 511.158661 34.412998 511.245483 1.283 END IONS BEGIN IONS TITLE=CCMSLIB00010151125 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151125 SCANS=21401 69.033401 47.098999 94.052597 4.018 110.040085 2.871 133.04483 14.046 138.035034 14.401 148.01944 11.416 160.055771 20.625999 164.014282 7.767 173.516541 2.812 173.525589 3.424 188.050934 88.278999 206.0616 85.319 223.044159 3.59 238.079224 59.223 239.063248 12.131 248.063141 3.456 264.058502 100.0 265.043365 4.66 288.095215 11.774 290.038452 2.318 304.09024 2.182 306.105591 5.953 312.078217 4.298 314.074463 8.737 332.084747 37.199001 333.068268 3.584 342.086273 2.908 358.079956 7.233 END IONS BEGIN IONS TITLE=CCMSLIB00010151126 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151126 SCANS=21402 69.033218 3.669 173.525009 7.297 173.527023 7.464 206.06076 4.906 306.104889 24.082001 443.132538 3.757 511.158661 100.0 511.245483 3.728 END IONS BEGIN IONS TITLE=CCMSLIB00010151127 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151127 SCANS=21403 69.033463 19.646999 133.045166 1.254 138.035034 4.013 148.019333 1.823 160.055908 2.429 164.014694 1.925 173.524078 2.518 173.528549 1.909 188.030914 0.907 188.050797 26.962 206.061417 100.0 238.078918 24.804001 239.062347 2.246 264.058167 15.812 264.090271 1.105 288.094788 9.563 298.726959 0.91 306.105225 35.089001 312.078003 3.111 314.07428 2.797 332.037567 1.271 332.084137 36.027 333.068726 2.446 358.078674 2.965 382.103668 3.227 400.109894 1.486 426.106842 1.086 443.132202 7.919 END IONS BEGIN IONS TITLE=CCMSLIB00010151128 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151128 SCANS=21404 69.033272 40.271 133.044632 14.196 138.03479 13.055 148.019302 13.072 160.055573 19.75 164.014069 8.318 173.525589 8.043 188.050812 74.824997 206.061584 72.626999 238.079239 61.481998 239.063644 11.688 264.058594 100.0 288.095337 10.815 306.105804 6.923 314.075104 7.411 332.085022 39.16 358.080841 8.011 END IONS BEGIN IONS TITLE=CCMSLIB00010151129 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151129 SCANS=21405 69.033218 3.669 173.525009 7.297 206.06076 4.906 306.104889 24.082001 443.132538 3.757 511.158417 100.0 511.245483 3.728 END IONS BEGIN IONS TITLE=CCMSLIB00010151130 PEPMASS=511.159 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=MCE-DRUG NAME=Altiratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151130 SCANS=21406 69.033394 18.211 138.034882 3.947 160.055923 3.146 173.528549 4.558 188.050674 28.372999 206.061356 100.0 238.078751 23.408001 264.058105 16.856001 288.094727 11.238 306.105255 45.27 312.078339 5.284 314.074432 3.509 332.084137 56.124001 333.06897 5.84 358.079041 7.08 382.10321 4.199 443.13205 9.087 END IONS BEGIN IONS TITLE=CCMSLIB00010151136 PEPMASS=438.202 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=MCE-DRUG NAME=CHIR-090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO INCHI=InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 INCHIAUX=FQYBTYFKOHPWQT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151136 SCANS=21412 87.022865 0.528 89.038559 0.245 111.022888 0.547 115.054214 0.752 135.022812 0.404 137.038651 0.27 139.054276 1.714 149.704987 0.49 149.714142 1.057 149.716873 1.161 149.723053 0.218 149.730637 0.372 161.03862 0.683 162.046432 0.501 163.054291 7.95 164.062119 1.44 165.069977 0.703 173.521957 0.59 173.524185 0.811 173.526642 0.405 173.530212 0.602 173.532578 0.42 187.054367 3.398 188.062195 7.35 189.069992 37.481998 190.06517 0.276 190.067459 0.243 190.077805 100.0 190.087769 0.264 190.118668 0.721 191.081085 0.245 191.085114 1.075 192.057068 0.45 200.062149 0.221 202.077881 0.556 214.065536 0.373 216.081161 3.564 217.088806 0.836 218.072937 48.693001 218.095978 2.326 219.080307 1.13 219.104706 0.486 222.067841 5.63 230.096741 0.24 234.091675 5.374 235.075317 1.214 246.091721 4.844 248.1073 1.569 260.070679 1.208 262.122742 1.305 272.107269 1.336 274.086731 4.38 289.097839 1.09 290.118011 15.692 300.102203 0.232 307.108368 0.919 318.112762 2.015 333.123566 5.074 351.133942 62.743999 352.137512 0.53 438.202972 4.85 END IONS BEGIN IONS TITLE=CCMSLIB00010151137 PEPMASS=438.202 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=MCE-DRUG NAME=CHIR-090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO INCHI=InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 INCHIAUX=FQYBTYFKOHPWQT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151137 SCANS=21413 173.530212 0.602 173.532578 0.42 189.070755 2.353 190.077805 100.0 190.118668 0.721 191.08403 1.075 216.081268 3.564 217.088776 0.836 218.072937 48.693001 218.095093 2.326 219.079056 1.036 222.067856 5.63 234.091721 5.374 235.075165 1.214 246.091766 4.844 248.107422 1.569 260.070679 1.208 262.122589 1.098 272.107269 1.336 274.086731 4.05 289.098114 0.986 290.118011 13.161 307.108826 0.655 318.112793 2.015 333.123566 5.074 351.133911 62.743999 352.137512 0.53 438.202972 4.85 END IONS BEGIN IONS TITLE=CCMSLIB00010151138 PEPMASS=438.202 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=MCE-DRUG NAME=CHIR-090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO INCHI=InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 INCHIAUX=FQYBTYFKOHPWQT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151138 SCANS=21414 173.532578 0.42 189.070755 2.353 190.077789 100.0 190.118668 0.721 191.08403 1.075 216.081207 3.564 217.088776 0.836 218.072906 48.693001 218.095093 2.326 219.079056 1.036 222.067856 5.63 234.091797 5.374 235.075165 1.214 246.091797 4.844 248.107422 1.569 260.070679 1.208 272.107269 1.336 274.086639 3.789 289.096985 0.637 290.118011 6.965 END IONS BEGIN IONS TITLE=CCMSLIB00010151139 PEPMASS=438.202 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=MCE-DRUG NAME=CHIR-090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO INCHI=InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 INCHIAUX=FQYBTYFKOHPWQT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151139 SCANS=21415 173.530212 0.96 190.07869 1.529 216.08165 1.029 218.073013 16.746 234.091156 1.284 246.091568 0.961 262.122589 1.75 274.086792 6.455 289.098846 1.572 290.118011 20.975 307.108826 1.044 318.112793 3.212 333.123566 8.086 351.133911 100.0 352.137512 0.845 END IONS BEGIN IONS TITLE=CCMSLIB00010151140 PEPMASS=438.202 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=MCE-DRUG NAME=CHIR-090 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO INCHI=InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 INCHIAUX=FQYBTYFKOHPWQT-VGSWGCGISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151140 SCANS=21416 218.073395 1.196 290.117584 1.645 351.133942 100.0 438.202972 11.088 END IONS BEGIN IONS TITLE=CCMSLIB00010151141 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151141 SCANS=21417 41.038734 0.499 42.033985 0.112 43.029167 0.055 46.265701 0.054 46.518105 0.228 50.015148 0.068 51.022984 1.653 52.018253 0.079 53.002274 0.033 53.038654 0.294 53.997486 0.146 54.033978 0.092 55.017899 0.047 55.054363 0.124 56.036949 0.033 56.049622 0.111 56.467461 0.447 56.471062 0.536 57.013592 0.383 57.044827 4.744 59.029259 0.142 59.51812 0.081 61.007339 0.058 62.015182 0.269 63.022972 3.985 64.018211 1.176 64.030815 0.05 65.038666 2.026 66.046547 0.044 67.029182 2.339 67.041855 0.095 67.048607 0.045 67.051979 0.194 67.054314 34.298 67.056381 0.286 67.059761 0.039 68.037025 0.064 68.049568 0.353 68.062256 0.054 69.044823 0.207 70.065193 0.037 72.055695 0.056 73.063576 0.039 74.01516 0.074 74.071304 0.115 75.022942 0.963 76.018188 0.279 77.038589 4.402 78.033859 0.079 79.041656 0.031 79.054398 0.033 80.049599 0.721 80.283379 0.149 80.285988 0.237 80.28952 0.145 80.538841 0.029 81.013573 0.246 81.033516 0.426 81.044868 0.08 81.057449 0.212 82.028938 0.048 82.040108 0.072 82.052765 0.029 82.065254 1.896 83.024109 0.159 83.029221 0.506 83.049324 0.079 83.060516 0.082 83.073059 0.077 84.055756 0.068 84.080887 0.783 86.015175 0.524 87.022995 2.711 87.025322 0.033 88.018234 0.391 88.030815 0.467 89.038643 4.654 89.041138 0.055 90.033867 7.104 90.036957 0.073 90.04641 0.113 91.041679 0.074 91.054306 0.224 92.049522 0.36 93.057373 0.07 94.065285 0.394 95.049057 3.752 95.051804 0.039 95.060532 3.159 95.063263 0.047 96.024437 0.034 96.044533 0.028 96.055725 0.53 96.080963 0.114 97.063606 0.222 97.076233 0.097 98.015167 0.369 98.096581 0.064 99.023026 0.208 100.05069 0.273 102.033859 0.658 102.046494 0.12 103.041702 0.283 103.054283 0.031 104.049553 0.172 105.013565 0.105 105.044762 0.692 106.052742 0.037 106.065376 0.032 107.024147 0.56 107.029259 0.714 107.060532 0.196 108.024445 0.048 108.044571 0.163 108.055779 0.058 108.068413 0.048 109.044922 0.117 109.063622 0.076 109.076233 0.212 110.015236 0.175 110.040123 0.239 110.060242 0.129 110.071472 0.687 110.084068 0.083 111.023033 0.43 111.079277 0.059 111.091881 0.131 112.018265 0.162 112.030861 0.148 112.050713 0.046 113.038666 4.029 114.03392 0.913 114.046501 0.128 115.041718 0.277 115.054321 1.755 116.036964 0.046 116.049561 0.622 117.044762 0.11 117.057343 1.542 118.052681 0.125 118.065018 0.039 119.060577 2.522 120.037033 0.042 120.044449 0.57 120.06855 0.039 121.051041 0.042 121.076233 0.388 122.015282 0.043 122.035187 0.029 122.071533 0.077 123.079308 0.085 123.091873 0.796 124.050804 0.06 124.087112 0.309 126.046539 0.12 126.066452 0.067 127.041695 0.503 128.037064 0.043 128.049835 0.288 128.062119 0.068 129.013733 0.037 129.0448 0.468 129.057343 0.066 130.028839 0.065 130.040054 0.71 130.052689 0.076 130.065308 0.109 131.029297 0.936 131.060532 0.465 131.073074 0.044 132.024475 0.105 132.044495 0.06 132.05719 0.035 132.068436 0.079 133.044922 4.41 133.047256 0.04 133.076263 0.057 134.035126 0.166 134.040207 0.558 134.060181 0.061 134.071503 0.42 135.023087 0.036 135.047989 1.256 135.055603 0.033 135.092209 0.03 136.055725 0.035 136.087173 0.186 137.038727 2.539 137.04184 0.036 137.046021 0.521 137.095093 0.06 138.033997 0.48 138.046555 2.303 138.102829 1.103 139.042252 0.051 139.047989 0.098 139.054352 20.865 139.056732 0.37 139.06012 0.152 139.110748 0.092 140.043213 0.033 140.049591 7.413 140.0522 0.064 140.056686 0.054 140.062119 0.074 140.118454 1.691 140.131378 0.057 141.044876 0.272 141.069992 0.133 142.052643 1.065 142.065155 0.035 143.047913 0.149 143.060577 0.98 144.037231 0.079 144.044708 0.226 144.049164 0.071 144.055847 12.33 144.058395 0.047 144.061798 0.086 144.068375 0.063 145.03981 0.147 145.052353 0.588 145.063797 0.033 145.076202 0.07 146.015289 0.03 146.039993 0.05 146.052673 0.049 146.059982 0.066 146.071472 0.155 147.048035 0.278 147.055481 0.1 148.049561 0.071 148.055969 0.043 148.087204 0.137 149.038605 0.033 149.046097 0.078 149.071274 0.03 149.704697 0.049 149.713272 0.11 149.715775 0.196 149.717941 0.078 149.721085 0.082 149.727173 0.054 150.065353 0.087 150.102951 0.062 151.041901 0.039 151.061768 0.158 152.050583 0.194 152.082077 0.068 153.044769 0.193 153.057449 0.261 154.028732 0.056 154.052673 0.196 154.065323 0.073 155.02919 0.047 155.048019 0.516 155.060501 0.19 156.037247 0.067 156.044449 0.192 156.055893 2.071 156.068344 0.086 157.039871 4.68 157.044968 2.301 157.052383 0.064 157.063675 0.268 157.076385 0.122 158.040237 1.46 158.047775 0.231 158.05278 0.876 158.060257 0.096 158.071533 1.298 159.048126 0.239 159.055618 0.295 159.060562 5.995 159.068405 0.038 160.055908 1.154 160.08728 0.19 161.038727 0.102 161.071411 0.041 162.034302 0.045 162.066391 0.053 162.102905 0.608 163.04187 0.104 163.050552 0.138 163.054428 0.132 163.07431 0.123 163.110764 0.583 164.049667 5.394 164.052795 0.05 164.056824 0.053 164.106781 0.142 165.044907 0.045 165.057541 4.974 165.113983 0.526 166.053619 0.039 166.065338 15.064 166.0737 0.086 167.048004 0.031 167.060669 0.049 167.073196 0.586 168.055923 0.178 168.068466 0.061 169.039764 0.131 169.051224 0.417 169.06395 0.071 169.076355 0.12 170.047699 0.264 170.059525 0.06 170.071625 0.68 171.048141 0.836 171.055603 0.51 171.06691 2.464 171.079483 0.047 172.050949 0.109 172.056015 0.038 172.087387 0.264 173.07135 0.091 173.082596 0.032 173.095291 0.362 173.518677 0.103 173.521759 0.098 173.524124 0.135 173.526703 0.118 173.530716 0.099 174.0466 0.055 174.090317 0.039 175.041702 0.044 175.050583 0.303 175.098282 0.181 176.058365 0.06 176.082367 0.095 177.057373 0.04 177.113937 0.062 178.066223 0.123 179.060562 0.103 179.105408 0.084 180.05574 0.05 181.044983 0.124 181.051361 0.114 181.063782 0.049 181.076248 0.052 182.035233 0.223 182.040192 0.063 182.059158 0.38 182.064789 0.03 182.071686 1.548 182.077194 0.03 182.084091 0.04 183.043167 0.587 183.04837 0.045 183.055664 0.068 183.067749 1.197 183.079544 0.459 183.092148 0.077 184.046402 0.085 184.05098 2.938 184.056 11.571 184.062958 0.055 184.06572 0.061 184.068466 0.035 184.075714 1.094 184.087402 0.309 185.039413 0.05 185.04808 0.045 185.054153 0.13 185.058884 0.179 185.063782 28.764999 185.071411 0.169 185.073685 0.193 185.076431 0.051 185.082565 0.442 185.107773 0.035 186.03418 0.064 186.047882 0.042 186.056091 0.113 186.05864 0.201 186.061752 0.496 186.066589 0.17 186.071564 87.710999 186.079285 0.423 186.081451 0.701 186.083954 0.179 186.087143 0.099 186.089661 0.106 186.097778 0.039 186.101654 0.034 186.111359 0.166 187.041962 0.076 187.050705 0.03 187.054474 0.133 187.061783 0.03 187.075226 0.094 188.049728 0.406 188.062317 0.036 189.045029 0.05 189.05751 0.127 189.069992 0.117 189.113617 0.032 190.065353 0.284 190.098022 0.063 191.060608 0.084 191.073166 0.049 192.068405 0.181 192.113907 0.162 193.063812 0.153 193.07637 0.139 194.060165 0.051 194.071594 0.42 195.054535 0.095 195.06691 0.277 195.079758 0.043 195.092133 0.143 196.050888 0.186 196.06218 0.231 196.074783 0.268 196.08728 0.471 196.099869 0.045 197.046204 0.366 197.051224 0.061 197.071259 0.126 197.073608 0.039 197.082489 11.297 197.090942 0.052 197.09465 0.137 198.046539 0.055 198.054062 0.094 198.058914 0.035 198.066559 0.622 198.071503 0.032 198.077927 0.094 198.090378 0.297 199.041718 0.074 199.06189 1.718 199.074585 0.217 199.085556 0.164 199.098251 0.498 200.045883 0.274 200.062271 0.038 200.069656 1.273 200.082062 0.061 200.093506 0.176 201.053741 0.078 201.057556 0.177 201.077484 0.113 202.065414 0.053 203.060486 0.061 203.093246 0.378 204.055878 0.058 204.081024 0.07 204.101151 0.076 204.1138 0.126 205.076294 0.124 206.040298 0.115 206.071548 0.165 207.048035 0.048 207.067139 0.036 207.079514 0.216 208.062347 0.215 208.074753 0.04 208.087585 0.097 209.046402 0.113 209.082718 0.489 210.054031 0.319 210.066742 0.652 210.071228 0.544 210.077988 0.743 210.091248 0.028 210.103134 2.48 211.061996 0.205 211.086105 0.066 211.098373 0.063 211.110397 0.029 212.082184 0.071 212.093582 0.084 213.078308 0.336 214.085526 0.169 216.064789 0.123 216.077728 0.112 216.112885 0.074 217.072495 0.046 217.109116 1.992 220.08757 0.685 221.082855 0.046 221.095413 0.036 222.090607 0.151 222.10318 0.245 223.049561 0.383 223.073349 0.127 223.086319 0.038 223.098602 0.079 224.057312 2.848 224.070023 0.097 224.081512 0.038 224.093536 0.03 225.065079 0.247 225.077652 0.071 225.089539 0.044 225.101532 0.046 225.113876 0.029 226.072739 0.296 226.085632 0.853 226.109253 0.045 227.080383 0.057 227.093384 1.039 227.104416 0.179 228.075424 0.066 228.077942 0.047 228.088516 9.557 228.099411 0.039 228.101852 0.06 229.096588 0.051 231.087875 0.066 235.0672 0.085 235.087112 0.037 235.098495 0.504 236.082397 0.035 236.093719 0.094 236.106354 0.067 237.065964 0.053 237.077637 0.546 237.080627 0.073 237.089066 0.05 237.106644 0.032 237.114044 4.306 238.050491 0.052 238.054596 0.125 238.058609 0.3 238.061493 0.211 238.07283 36.387001 238.084229 0.23 238.08696 0.215 238.090942 0.067 238.097824 0.394 238.1082 0.049 238.134781 0.033 239.080597 1.484 239.093246 0.05 240.076096 0.126 240.088715 0.048 240.10112 0.484 241.109238 0.072 245.082901 0.048 247.098694 0.066 248.082581 0.052 249.08992 0.083 249.114075 0.055 250.085648 0.047 250.109604 0.049 251.093185 0.04 251.117508 0.038 251.129471 0.033 252.087799 0.067 252.125183 0.047 253.083801 0.031 253.096527 0.062 253.109055 0.032 254.091995 0.032 254.104294 0.054 254.116913 0.103 255.083282 0.048 255.099274 8.467 255.114914 0.036 255.119308 0.031 256.067841 0.036 256.083496 5.549 256.091156 0.069 256.094116 0.036 256.107086 11.576 256.119507 0.073 256.122711 0.079 256.127197 0.035 257.115021 0.031 258.071808 0.032 259.066803 0.037 260.074432 0.04 261.089569 0.028 262.06543 0.044 262.098145 0.029 262.109344 0.191 263.093353 0.2 264.081146 0.046 264.094757 0.036 264.124847 0.043 265.078003 0.08 265.084198 0.119 265.089111 0.035 265.109039 1.792 265.121063 0.062 265.145477 0.381 266.10434 0.154 266.115387 0.092 266.140808 0.123 269.115662 0.099 276.125305 0.03 277.083984 0.091 278.09198 0.125 278.104675 0.035 279.099243 0.102 279.125641 0.166 280.106964 0.041 281.103729 0.038 281.115509 0.122 283.119873 0.429 289.114868 0.068 289.1203 0.061 290.10437 0.195 292.147675 0.067 293.114624 0.496 293.14093 1.101 293.151459 0.079 294.124786 0.174 294.135742 0.35 304.088593 0.063 305.115387 0.075 306.091553 0.065 306.12326 0.143 306.126465 0.074 307.131653 0.264 308.115173 0.055 313.115967 0.078 320.139008 0.116 321.031952 0.188 321.05719 0.462 321.077454 0.491 321.086334 0.04 321.09906 0.033 321.104431 0.101 321.111908 0.774 321.116974 0.556 321.123932 0.647 321.128418 0.511 321.137604 0.19 321.146301 100.0 321.150635 0.075 321.163971 0.447 321.168427 0.708 321.174774 0.305 321.180969 0.147 321.187378 0.082 321.19339 0.058 321.199738 0.033 321.206879 0.036 321.235626 0.405 321.2612 0.173 321.28717 0.115 322.06543 0.092 322.119019 0.152 322.131378 0.102 322.135925 0.071 322.154236 14.42 322.176331 0.073 322.242859 0.056 323.098633 0.033 335.162659 0.104 341.109497 0.405 344.107422 0.127 387.1633 0.902 508.049072 0.169 508.084259 0.134 508.225677 24.787001 508.365967 0.109 508.402954 0.174 509.229431 0.082 END IONS BEGIN IONS TITLE=CCMSLIB00010151142 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151142 SCANS=21418 46.516388 0.085 46.518864 0.098 56.467461 0.65 56.471062 0.78 57.044769 0.257 65.038719 0.118 67.054245 1.757 74.071274 0.168 80.283379 0.217 80.28952 0.21 82.065224 0.356 84.080765 0.323 91.054314 0.163 95.048164 0.129 96.055656 0.771 97.063538 0.097 109.063622 0.111 110.071465 0.263 110.084183 0.12 111.091858 0.19 123.091919 0.198 124.087074 0.449 126.066452 0.097 134.071518 0.162 138.102798 0.43 139.054459 0.271 139.110748 0.133 140.118454 2.459 140.131378 0.083 148.049561 0.104 149.713242 0.16 157.06366 0.095 158.047928 0.213 159.058685 0.214 163.110779 0.848 164.106781 0.206 165.114044 0.765 166.065643 0.413 170.071976 0.207 172.087646 0.149 173.095337 0.527 173.518677 0.15 173.527191 0.172 173.530716 0.144 176.058365 0.087 179.105408 0.122 184.062439 0.079 184.077896 0.092 185.06398 0.775 185.082993 0.124 186.071808 37.886002 186.111359 0.241 187.075668 0.082 192.113907 0.236 196.05159 0.077 197.082733 3.184 198.067261 0.16 198.090424 0.432 199.074677 0.316 200.069931 1.455 201.077423 0.165 204.1138 0.184 210.071182 0.791 213.079056 0.489 214.085709 0.112 216.077881 0.163 216.112885 0.107 217.109207 2.897 226.085709 1.241 227.093658 0.523 228.088837 0.458 231.087875 0.096 237.080627 0.105 238.074036 0.372 239.081131 0.512 249.08992 0.12 252.087189 0.098 255.099686 1.67 256.083923 0.219 256.107727 4.406 265.078522 0.116 265.109528 0.252 266.115387 0.134 269.115662 0.145 279.097595 0.1 279.125763 0.241 281.115723 0.178 283.122162 0.103 289.114868 0.1 292.147675 0.098 293.114075 0.721 293.141632 1.601 294.125244 0.253 304.088409 0.091 306.126465 0.107 307.131989 0.384 313.115967 0.113 320.139587 0.114 321.031952 0.273 321.05719 0.672 321.077454 0.715 321.111877 1.126 321.146851 100.0 321.150635 0.109 321.235626 0.589 321.2612 0.252 321.28717 0.168 322.06543 0.134 322.119019 0.222 322.154816 15.655 322.242859 0.081 335.162659 0.151 341.109497 0.589 344.107422 0.184 387.1633 1.312 508.049072 0.246 508.084259 0.195 508.225677 36.047001 508.365967 0.159 508.402954 0.253 509.229431 0.119 END IONS BEGIN IONS TITLE=CCMSLIB00010151143 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151143 SCANS=21419 46.516388 0.085 46.518864 0.098 57.044769 0.257 65.038719 0.118 67.054245 1.757 74.071274 0.168 80.283379 0.217 80.28952 0.21 82.065224 0.356 84.080765 0.323 91.054314 0.163 95.048164 0.129 96.055656 0.771 97.063538 0.097 109.063622 0.111 110.071465 0.263 110.084183 0.12 111.091858 0.19 123.091919 0.198 124.087074 0.449 126.066452 0.097 134.071518 0.162 138.102798 0.43 139.054459 0.271 139.110748 0.133 140.118454 2.459 140.131378 0.083 148.049561 0.104 157.06366 0.095 158.047928 0.213 159.058685 0.214 163.110779 0.848 165.114044 0.765 166.065643 0.413 170.071976 0.207 172.087646 0.149 173.095337 0.527 173.518677 0.15 173.530716 0.144 176.058365 0.087 179.105408 0.122 184.062439 0.079 184.077896 0.092 185.06398 0.775 185.082993 0.124 186.071808 37.886002 186.111359 0.241 187.075668 0.082 192.113907 0.236 196.05159 0.077 197.082733 3.184 198.067261 0.16 198.090424 0.432 199.074677 0.316 200.069931 1.455 201.077423 0.165 204.1138 0.184 210.071182 0.791 213.079056 0.489 214.085709 0.112 216.077881 0.163 216.112885 0.107 217.109207 2.897 226.085709 1.241 227.093658 0.523 228.088837 0.458 231.087875 0.096 237.080627 0.105 238.074036 0.372 239.081131 0.512 249.08992 0.12 252.087189 0.098 255.099686 1.67 256.083923 0.219 256.107727 4.406 265.078522 0.116 265.109528 0.252 266.115387 0.134 269.115662 0.145 279.097595 0.1 279.125763 0.241 281.115723 0.178 283.122162 0.103 289.114868 0.1 292.147675 0.098 293.114075 0.721 293.141632 1.601 294.125244 0.253 304.088409 0.091 306.126465 0.107 307.131989 0.384 313.115967 0.113 320.139587 0.114 321.031952 0.273 321.05719 0.672 321.077454 0.715 321.111877 1.126 321.146851 100.0 321.235626 0.589 321.2612 0.252 321.28717 0.168 322.06543 0.134 322.119019 0.222 322.154816 15.655 322.242859 0.081 335.162659 0.151 341.109497 0.589 344.107422 0.184 387.1633 1.312 508.226685 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010151144 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151144 SCANS=21420 56.467461 1.803 56.471062 2.163 149.713242 0.443 164.106781 0.573 173.527191 0.478 186.071411 0.328 321.150635 0.301 322.154694 0.538 508.049072 0.681 508.084259 0.541 508.225647 100.0 508.365967 0.442 508.402954 0.703 509.229431 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010151145 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151145 SCANS=21421 46.516388 0.085 46.518864 0.098 57.044666 0.197 67.054153 1.721 74.071114 0.168 80.283302 0.198 80.289436 0.21 82.065178 0.27 84.08062 0.283 91.054222 0.144 95.048264 0.129 96.05555 0.728 109.063263 0.109 110.071419 0.263 110.084129 0.12 111.091911 0.19 123.091759 0.167 124.087006 0.449 134.071472 0.162 138.102615 0.349 139.054428 0.271 140.118393 2.214 140.131378 0.083 148.049728 0.083 157.063599 0.081 158.047913 0.189 159.058289 0.195 163.110733 0.848 165.113968 0.765 166.065598 0.413 170.071732 0.153 172.087769 0.149 173.095352 0.43 173.518921 0.15 176.058365 0.087 179.105408 0.122 184.062439 0.079 184.077896 0.092 185.064117 0.768 185.082993 0.124 186.071838 37.886002 186.111435 0.241 187.075668 0.082 192.11412 0.236 196.05159 0.077 197.082764 3.184 198.067657 0.159 198.090652 0.432 199.074768 0.316 200.069946 1.455 201.077469 0.14 204.11377 0.149 210.071182 0.626 213.079285 0.434 216.07785 0.155 216.113052 0.107 217.109268 2.897 226.085846 1.101 227.093811 0.523 228.08902 0.458 231.087875 0.096 237.08139 0.088 238.074173 0.372 239.081207 0.512 249.08992 0.12 252.087189 0.098 255.099945 1.609 256.08374 0.199 256.10788 4.406 265.078674 0.084 265.109253 0.252 266.115479 0.121 269.115967 0.111 279.097534 0.1 279.126038 0.241 281.116699 0.178 283.122162 0.103 289.114868 0.1 292.147919 0.078 293.114227 0.721 293.141998 1.601 294.125336 0.253 304.088409 0.091 306.126465 0.107 307.132385 0.346 313.115967 0.113 321.031952 0.273 321.057861 0.672 321.077728 0.715 321.111877 1.126 321.147308 100.0 322.06543 0.134 322.119019 0.222 322.155243 15.655 322.242859 0.081 335.161469 0.132 341.109802 0.589 344.107666 0.152 387.163849 1.312 508.22818 0.625 END IONS BEGIN IONS TITLE=CCMSLIB00010151146 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ITI214 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12 INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 INCHIAUX=BBIPVJCGIASXJB-PKTZIBPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151146 SCANS=21422 56.467461 1.803 56.471062 2.163 149.713242 0.443 164.106781 0.573 173.527023 0.452 186.071411 0.328 321.150635 0.301 322.154694 0.538 508.049072 0.681 508.084259 0.541 508.225616 100.0 508.365967 0.442 508.402954 0.703 509.229431 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010151147 PEPMASS=349.13 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=MCE-DRUG NAME=INCB054329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1 INCHI=InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1 INCHIAUX=XYLPKCDRAAYATL-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151147 SCANS=21423 41.03867 0.588 42.033901 0.536 43.017944 1.671 50.015179 0.534 51.022984 18.677 52.018242 0.494 52.030807 0.656 53.038639 3.188 54.033897 0.551 55.018005 0.27 63.022938 0.724 65.038597 1.245 66.046387 0.327 67.041634 0.382 67.054222 0.929 68.013062 0.248 69.992348 0.163 75.022987 0.173 77.038567 1.898 78.033852 24.209999 78.035873 0.401 79.017838 0.24 79.041664 1.246 79.054283 1.801 80.049477 15.558 80.053528 0.278 87.022881 0.207 89.038574 1.674 90.033836 0.76 92.0495 1.867 93.033508 0.312 93.057335 3.715 94.065125 35.081001 94.068039 0.514 94.070892 0.407 95.049141 1.968 96.040916 0.229 96.044441 27.395 102.033752 0.167 103.041679 0.19 104.049507 16.972 105.044754 0.747 105.057449 0.979 106.028748 0.206 106.048325 0.456 106.061493 0.459 106.065155 100.0 106.068359 1.346 106.071541 1.277 106.081886 0.572 108.04435 0.185 110.060127 1.93 114.033867 0.341 116.049515 0.512 117.044731 0.288 117.057373 1.2 118.052544 0.307 118.065491 0.372 119.060425 2.566 120.044441 1.112 121.075989 0.501 122.060158 0.854 129.044754 0.28 130.039993 0.172 130.052643 0.13 130.065887 0.341 131.06041 8.681 132.044449 1.361 132.068222 0.509 133.0522 0.21 133.076111 0.306 134.060181 0.72 135.055588 0.272 137.038635 0.169 138.033768 0.114 139.054428 0.194 140.049561 0.304 141.044739 0.256 142.052567 0.13 143.060608 0.16 145.03981 1.8 145.076218 0.483 146.059998 0.267 146.071213 0.485 147.055389 4.269 148.039322 2.009 149.710907 0.299 149.713394 0.136 149.71582 0.705 149.725449 0.222 150.046402 0.22 152.049576 0.183 154.06514 0.201 157.039764 0.163 158.047852 0.145 158.071472 0.446 159.031601 0.203 159.055389 5.956 160.039459 0.651 160.063492 0.137 161.038635 0.115 161.071167 0.661 162.055161 0.718 163.050262 0.996 163.054337 0.26 164.049606 0.764 165.057434 0.212 166.065353 0.19 169.064941 0.173 170.060211 0.137 171.055954 0.416 173.071259 0.707 173.517807 0.332 173.52179 0.205 173.52449 0.394 174.04274 1.273 174.066513 0.841 175.050446 4.363 177.066315 0.918 178.065262 0.241 179.060593 0.401 181.076019 0.23 185.071808 0.265 186.055176 0.172 186.066467 3.772 187.040436 0.184 187.050415 25.063999 187.074265 0.387 188.034531 1.319 188.049652 0.242 188.058197 1.012 188.081802 0.304 189.057388 0.211 189.06636 0.457 190.052704 0.283 190.065399 0.417 191.060532 0.742 191.073059 0.62 192.068329 2.121 192.080856 0.196 193.076355 0.92 194.071426 0.436 195.091797 0.726 196.08696 0.17 200.08226 1.035 201.066147 2.948 202.061325 4.228 203.045319 15.78 203.060516 0.285 203.068878 0.146 204.076721 0.152 205.060898 0.444 205.076233 0.848 206.071594 0.387 206.084137 0.338 207.079376 0.566 207.091919 0.452 208.087204 0.704 209.09462 0.377 210.102921 0.763 213.053772 0.333 214.061508 2.025 215.045486 5.595 216.077164 1.299 220.086777 0.264 221.071548 0.6 223.072937 0.412 223.087936 0.443 224.119858 0.26 228.077179 0.76 229.061157 1.877 229.085175 0.268 234.102783 0.635 235.086685 0.699 236.08255 1.371 237.089569 0.151 237.092133 1.15 237.102203 0.807 238.097977 2.52 244.071899 0.544 248.082336 0.628 249.114334 0.266 250.098419 0.469 252.113541 0.773 256.071991 2.043 262.097748 0.984 263.082733 0.336 263.085602 0.378 264.076935 0.375 264.112732 0.334 265.084778 0.176 265.088013 0.936 265.09079 1.336 266.092743 6.155 278.092865 0.578 279.124084 0.239 280.108398 15.324 290.092316 0.425 291.087433 0.406 293.082275 0.294 307.119049 0.623 308.103088 4.979 349.029602 0.445 349.129486 65.940002 END IONS BEGIN IONS TITLE=CCMSLIB00010151148 PEPMASS=349.13 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=MCE-DRUG NAME=INCB054329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1 INCHI=InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1 INCHIAUX=XYLPKCDRAAYATL-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151148 SCANS=21424 43.017982 2.456 51.023109 0.378 53.038712 0.866 55.018005 0.397 65.038727 0.465 78.033989 0.974 79.041664 0.569 79.054268 0.657 80.049477 22.862 80.053528 0.409 92.049721 0.835 93.033493 0.458 93.057358 5.459 94.065155 35.780998 94.070892 0.599 95.049171 0.669 96.044464 6.052 104.049561 24.941 105.04483 0.498 105.05748 1.439 106.048325 0.671 106.065155 100.0 106.071793 1.877 106.081886 0.841 110.060165 2.836 117.057426 1.763 118.065491 0.547 119.060509 2.166 120.04454 1.085 121.075989 0.736 122.060158 1.254 130.065887 0.501 131.060623 2.445 132.044556 2.0 132.068222 0.748 133.076111 0.449 134.060226 1.058 135.055588 0.399 145.040253 0.39 145.076309 0.709 146.059998 0.393 147.055527 5.828 148.039368 0.526 149.71109 0.423 158.071747 0.395 159.055527 7.082 160.039474 0.957 161.071228 0.971 162.055161 1.055 163.050262 1.464 171.055954 0.612 173.071289 1.039 173.517807 0.488 174.04277 1.871 174.066635 1.236 175.050537 6.412 177.066391 1.348 185.071808 0.389 186.066574 4.566 187.050537 30.674999 188.034653 1.938 188.058273 1.329 188.081787 0.447 189.06636 0.671 193.076797 0.507 195.091797 1.067 200.08226 1.521 201.066162 4.332 202.061417 4.25 203.045334 16.355 205.060898 0.652 209.09462 0.553 210.102905 1.121 213.053772 0.49 214.061508 2.976 215.045486 8.222 216.077164 1.909 220.086777 0.388 221.071548 0.882 223.072937 0.605 223.087936 0.651 224.119858 0.382 228.077179 1.116 229.061157 2.758 229.085175 0.393 234.102783 0.933 235.086685 1.028 236.082581 2.015 237.092133 1.69 237.102097 1.186 238.098038 3.704 244.071899 0.799 248.082336 0.923 249.114334 0.39 250.098419 0.689 252.113678 1.135 256.071991 3.002 262.097809 1.446 263.082733 0.494 263.085602 0.555 264.076935 0.551 264.112732 0.49 265.088013 1.375 265.09079 1.963 266.092743 9.045 278.092865 0.85 280.108459 17.291 290.092316 0.624 291.087433 0.597 293.082275 0.432 307.119049 0.916 308.103088 7.316 349.029602 0.654 349.129486 96.897003 END IONS BEGIN IONS TITLE=CCMSLIB00010151149 PEPMASS=349.13 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=MCE-DRUG NAME=INCB054329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1 INCHI=InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1 INCHIAUX=XYLPKCDRAAYATL-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151149 SCANS=21425 43.018005 2.47 51.023109 0.381 53.038712 0.871 55.018005 0.4 65.038727 0.468 78.033989 0.979 79.041664 0.572 79.054268 0.66 80.049538 22.992001 80.053528 0.411 92.049721 0.84 93.033493 0.461 93.057404 5.49 94.065239 34.910999 95.049171 0.673 96.044495 6.087 104.049606 25.083 105.04483 0.501 105.057487 1.447 106.048378 0.674 106.065254 100.0 106.081963 0.726 110.060165 2.852 117.057503 1.773 118.065491 0.55 119.060547 2.178 120.044548 1.091 121.076233 0.574 122.06031 0.852 130.065887 0.504 131.060623 2.459 132.044556 2.011 132.068222 0.753 133.076111 0.452 134.060196 1.064 135.055588 0.401 145.040253 0.392 145.076309 0.713 146.059998 0.395 147.055573 5.861 148.039368 0.529 158.071747 0.398 159.055542 7.122 160.039474 0.962 161.071335 0.976 162.055405 0.708 163.050308 1.472 171.055954 0.615 173.071289 1.045 173.518219 0.491 174.042816 1.882 174.06662 1.243 175.050583 6.448 177.06636 1.356 185.071808 0.391 186.066635 4.592 187.050629 30.849001 188.034744 1.716 188.058548 1.224 188.081787 0.449 189.066467 0.675 193.076797 0.51 195.091797 1.073 200.082321 1.53 201.066284 4.357 202.061523 4.274 203.045532 9.668 205.061066 0.643 209.09462 0.557 210.102905 1.128 213.053772 0.493 214.061646 2.993 215.045639 5.264 216.077286 1.087 220.086777 0.391 221.071548 0.887 223.072937 0.608 223.087936 0.655 224.119858 0.384 228.07753 0.912 229.061401 1.866 234.103104 0.939 235.08667 1.034 236.082596 2.026 237.092133 1.7 238.098251 3.725 248.08252 0.928 249.114334 0.392 250.098511 0.693 252.113846 0.924 256.072235 1.073 262.09845 0.748 263.085602 0.558 264.076935 0.554 265.088013 1.383 266.09317 3.152 278.093475 0.52 280.108795 2.934 291.088135 0.58 308.103027 0.389 END IONS BEGIN IONS TITLE=CCMSLIB00010151150 PEPMASS=349.13 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=MCE-DRUG NAME=INCB054329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1 INCHI=InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1 INCHIAUX=XYLPKCDRAAYATL-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151150 SCANS=21426 80.049164 0.574 94.064667 1.206 106.064705 5.759 149.71109 0.437 173.517334 0.431 203.044876 0.657 280.108429 1.38 308.10318 4.465 349.029602 0.675 349.129517 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151151 PEPMASS=349.13 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=MCE-DRUG NAME=INCB054329 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1 INCHI=InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1 INCHIAUX=XYLPKCDRAAYATL-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151151 SCANS=21427 43.017921 0.93 80.049431 22.809 93.057259 2.879 94.065086 35.780998 94.070892 0.599 96.044327 1.439 104.049477 13.886 105.057472 0.884 106.048241 0.448 106.065086 100.0 106.071793 1.877 106.081825 0.841 110.060165 1.05 117.057251 0.819 119.060394 0.816 120.044525 0.982 121.075806 0.736 122.060051 1.254 132.044571 0.527 134.060318 0.416 147.055405 2.206 159.055405 1.159 161.071106 0.935 162.055008 1.055 163.050217 1.09 174.042633 0.518 174.066681 0.504 175.05043 3.013 177.066452 0.559 186.066437 2.073 187.050385 17.339001 188.034561 1.938 188.058014 1.329 189.066238 0.558 200.082123 0.652 201.065948 2.415 202.06131 4.007 203.045227 16.355 205.06073 0.652 214.061325 2.206 215.04538 8.222 216.077087 1.909 228.076904 1.116 229.060989 2.758 229.085175 0.393 234.102432 0.825 235.0867 0.817 236.08255 0.617 237.102097 1.186 238.097824 3.658 244.071899 0.799 248.082001 0.528 250.098297 0.451 252.113541 1.135 256.071899 3.002 262.097473 1.446 263.082733 0.494 264.112732 0.49 265.09079 1.963 266.09259 9.045 278.092499 0.85 280.108398 17.291 290.092316 0.624 291.086761 0.597 293.082275 0.432 307.119049 0.916 308.103058 7.316 349.129242 5.965 END IONS BEGIN IONS TITLE=CCMSLIB00010151152 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151152 SCANS=21428 41.038597 2.276 42.03392 1.214 46.015549 1.108 46.01815 1.548 51.004128 1.412 51.022976 0.467 53.002178 1.39 57.013527 1.25 65.038559 0.709 68.994637 1.206 69.033348 35.449001 69.044731 2.774 75.004082 3.471 75.022911 10.542 77.038521 0.403 81.013466 0.568 89.038551 1.249 90.033783 1.091 90.046394 2.979 92.049461 1.883 95.010292 0.584 95.029167 2.563 95.049187 0.735 96.037003 0.766 99.004105 0.752 99.022911 0.686 100.018173 0.529 109.044846 3.724 113.039711 7.015 116.049461 0.734 117.044693 0.744 117.057312 8.403 119.010368 0.724 119.029121 0.567 120.044426 0.994 122.040039 1.213 123.035294 4.994 125.019737 4.674 128.049469 1.366 130.040009 1.355 131.060394 1.841 134.071274 4.718 135.055496 0.88 139.035355 0.956 141.044647 0.623 143.030365 0.782 143.060425 2.174 144.055634 1.078 145.025986 66.261002 145.028748 1.014 145.032776 0.598 146.034058 0.467 146.039993 1.128 147.0354 0.711 149.704803 0.571 149.710693 0.606 149.712982 1.34 149.715897 3.023 149.718491 1.657 149.720535 0.946 149.729385 0.627 153.044754 10.863 158.071304 5.513 159.041718 3.953 160.050842 0.749 162.066116 0.521 163.036606 2.51 164.049774 0.485 166.046417 5.863 168.056061 1.049 170.071381 1.571 172.037033 0.955 173.032318 5.283 173.051193 1.205 173.521698 0.81 173.5242 1.633 173.526337 1.023 173.528824 1.364 173.53244 0.89 176.030884 0.45 184.074463 0.866 185.082352 5.812 186.034027 0.97 186.052689 43.741001 187.041901 0.57 188.049637 1.233 189.044876 0.443 190.06517 0.405 191.060471 0.559 193.057373 0.989 194.059998 0.403 195.066742 1.787 196.037018 43.356998 196.057907 0.829 203.060501 0.452 206.040359 0.767 213.044968 1.095 213.051544 0.722 213.057388 0.444 213.063675 100.0 213.075623 0.622 213.088028 0.926 214.052872 0.549 215.06073 1.168 216.068634 0.464 217.063614 0.466 218.052673 0.789 218.071548 2.058 238.059067 1.384 258.090118 0.56 259.098419 1.12 286.109253 5.746 289.089111 4.552 304.106171 2.48 306.115509 19.351 307.079102 0.568 309.095398 2.511 326.122162 4.923 328.092834 0.535 329.101288 21.212999 330.085022 0.655 344.112152 1.3 346.127747 26.181999 347.111786 1.277 352.098969 0.938 372.105743 0.886 397.126953 0.94 414.153931 80.873001 END IONS BEGIN IONS TITLE=CCMSLIB00010151153 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151153 SCANS=21429 41.038597 2.814 46.015549 1.37 46.01815 1.914 53.002148 1.718 69.033348 43.833 92.049515 0.907 134.071259 5.833 135.055771 0.98 144.055573 1.218 145.02597 1.465 158.07132 6.817 160.050842 0.926 168.056503 1.077 173.523361 1.92 173.528824 1.687 173.53244 1.1 185.082352 7.187 186.052612 10.872 196.037094 21.816 196.057907 1.025 213.063721 66.552002 213.088028 1.145 238.059067 1.711 259.098755 1.385 286.109467 7.105 289.089142 5.629 304.106171 3.067 306.115692 23.927999 309.095428 3.105 326.122162 6.088 329.101532 26.23 344.112152 1.608 346.128021 32.374001 347.112183 1.497 352.098969 1.16 372.105743 1.096 397.126953 1.162 414.153931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151154 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151154 SCANS=21430 41.038597 4.228 53.002148 2.582 69.033348 65.862999 92.049515 1.363 134.071259 8.765 135.055771 1.472 144.055573 1.83 145.02597 2.201 158.07132 10.244 160.050842 1.392 168.056503 1.619 173.523361 2.885 173.53244 1.653 185.082352 10.798 186.052612 16.336 196.037094 32.779999 196.057907 1.54 213.063721 100.0 213.088028 1.72 238.059067 2.571 259.098755 2.081 286.109467 10.676 289.089142 8.458 304.106171 4.608 306.115692 35.952999 309.095428 4.666 326.122162 9.148 329.101532 39.411999 344.112152 2.415 346.128021 48.644001 347.112183 2.249 352.098969 1.742 372.105743 1.646 397.126953 1.747 414.151031 1.664 414.15686 2.046 END IONS BEGIN IONS TITLE=CCMSLIB00010151155 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151155 SCANS=21431 46.015549 1.37 46.01815 1.914 173.528824 1.687 306.115692 1.3 414.15387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151156 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151156 SCANS=21432 41.038536 4.228 53.00209 2.582 69.033287 65.862999 134.071243 8.765 144.055328 1.701 145.026138 2.201 158.071259 9.79 173.523361 2.885 185.082306 10.798 186.052658 16.336 196.037109 32.779999 213.063797 100.0 238.059204 2.571 259.099304 2.081 286.109406 10.676 289.089172 8.458 304.106903 4.608 306.116028 35.952999 309.095764 4.666 326.122162 9.148 329.101868 39.411999 344.11264 2.415 346.128448 48.644001 347.112091 2.249 352.09848 1.619 372.104645 1.646 397.126953 1.747 414.15686 2.046 END IONS BEGIN IONS TITLE=CCMSLIB00010151157 PEPMASS=414.154 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=MCE-DRUG NAME=Aurora Kinase Inhibitor III [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 INCHI=InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) INCHIAUX=RDTDWGQDFJPTPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151157 SCANS=21433 46.015549 1.37 46.01815 1.914 173.528824 1.687 306.115692 1.3 414.1539 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151158 PEPMASS=510.094 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=MCE-DRUG NAME=1442472-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 INCHI=InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) INCHIAUX=CEFJVGZHQAGLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151158 SCANS=21434 43.22364 1.766 46.335869 1.954 46.338413 2.063 51.022995 3.519 77.038559 1.974 93.057381 1.075 94.06498 10.014 95.049164 3.139 149.703979 0.836 149.713333 2.728 149.716049 6.812 149.719055 1.693 173.516113 1.831 173.521759 1.992 173.524475 3.56 173.527206 3.473 173.534515 1.811 214.077759 0.935 241.088715 3.977 242.0728 1.565 253.06488 1.008 256.087646 2.48 256.112579 2.402 268.052032 1.036 268.075836 2.773 269.083618 10.711 270.067657 0.814 279.043976 1.408 282.066803 4.809 282.093048 2.901 283.099792 5.113 284.109344 3.465 295.062927 43.116001 296.047455 0.914 309.078369 12.056 310.088837 3.155 312.137482 3.165 323.094147 2.692 338.117432 1.671 363.025085 19.155001 389.004791 91.797997 391.056915 15.14 417.036102 100.0 510.09375 71.359001 END IONS BEGIN IONS TITLE=CCMSLIB00010151159 PEPMASS=510.094 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=MCE-DRUG NAME=1442472-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 INCHI=InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) INCHIAUX=CEFJVGZHQAGLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151159 SCANS=21435 43.22364 1.766 46.335869 1.954 46.338413 2.063 94.064774 7.571 173.516113 1.831 173.527237 3.473 173.534515 1.811 256.087646 2.48 256.112854 2.402 269.083405 8.081 279.043457 1.408 282.066803 4.809 282.093048 2.901 283.099854 5.113 284.109344 3.465 295.062897 43.116001 309.078369 12.056 310.088837 3.155 312.137482 3.165 323.094147 2.692 338.117432 1.671 363.024994 19.155001 389.004791 91.797997 391.056915 15.14 417.036102 100.0 510.09375 71.359001 END IONS BEGIN IONS TITLE=CCMSLIB00010151160 PEPMASS=510.094 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=MCE-DRUG NAME=1442472-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 INCHI=InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) INCHIAUX=CEFJVGZHQAGLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151160 SCANS=21436 43.22364 1.924 94.064842 8.06 173.516922 1.995 173.534515 1.973 256.087646 2.702 256.112854 2.617 269.083405 8.803 279.043457 1.533 282.066803 5.239 282.093048 3.16 283.099854 5.57 284.109436 3.775 295.062866 46.969002 309.078583 13.133 310.088837 3.437 323.094147 2.932 363.024811 20.867001 389.0047 100.0 391.057648 3.996 417.035828 25.386999 END IONS BEGIN IONS TITLE=CCMSLIB00010151161 PEPMASS=510.094 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=MCE-DRUG NAME=1442472-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 INCHI=InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) INCHIAUX=CEFJVGZHQAGLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151161 SCANS=21437 173.527237 4.867 417.035919 9.422 510.09375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151162 PEPMASS=510.094 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=MCE-DRUG NAME=1442472-39-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 INCHI=InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) INCHIAUX=CEFJVGZHQAGLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151162 SCANS=21438 46.335869 1.954 46.338413 2.063 94.064705 7.571 173.515289 1.788 284.109192 2.067 295.06369 1.886 309.077332 2.345 312.137482 3.165 338.117432 1.671 363.025513 7.262 389.004974 37.632999 391.056732 15.14 417.036194 100.0 510.093842 2.59 END IONS BEGIN IONS TITLE=CCMSLIB00010151163 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151163 SCANS=21439 44.04953 7.764 51.022995 0.364 58.064991 100.0 58.068428 2.224 58.071754 1.101 72.08062 18.708 73.088417 3.525 77.038582 0.266 86.09623 23.691999 95.049126 1.131 100.104462 0.357 100.112007 26.351999 102.046387 0.506 103.05423 0.896 131.049194 2.6 149.691711 0.244 149.695267 0.237 149.701996 0.406 149.705673 0.539 149.709167 0.743 149.713562 1.061 149.716644 1.17 149.71991 0.832 149.72406 0.739 149.727722 0.652 149.731369 0.342 159.044144 2.337 163.05423 0.393 165.070099 0.515 173.515518 0.742 173.518158 0.907 173.523514 1.388 173.525681 1.258 173.527161 0.343 173.530258 0.884 173.533676 0.601 173.536453 0.391 176.062286 0.35 189.069855 0.35 190.077927 0.289 191.085678 0.946 200.062256 0.237 201.091309 3.447 202.077805 0.674 205.065048 1.113 218.072906 0.413 219.080734 0.585 221.060684 0.8 231.080963 0.266 247.075714 1.624 248.083481 0.327 275.070984 0.551 276.078857 1.891 277.086487 0.517 646.032959 5.239 END IONS BEGIN IONS TITLE=CCMSLIB00010151164 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151164 SCANS=21440 44.049419 1.927 58.064991 100.0 58.068428 2.224 58.071754 1.101 72.080582 18.708 73.088417 3.525 86.09623 23.691999 100.104462 0.357 100.111908 22.365999 131.049271 0.807 159.044189 2.143 173.515518 0.742 173.518158 0.907 173.522797 1.388 173.530258 0.884 173.533676 0.601 173.536453 0.391 201.0914 3.146 221.061066 0.8 247.076401 0.457 276.079285 1.888 646.032959 5.239 END IONS BEGIN IONS TITLE=CCMSLIB00010151165 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151165 SCANS=21441 44.049416 2.658 58.064999 100.0 58.068413 2.068 58.071754 1.089 72.080605 16.181 73.088478 1.0 86.096252 14.383 100.111954 8.022 131.049271 1.113 159.044312 2.955 173.522034 1.677 201.091354 2.8 221.061066 1.103 247.076401 0.63 276.079956 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010151166 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151166 SCANS=21442 58.064999 45.501999 72.080597 9.314 73.088387 8.285 86.096222 58.616001 100.104462 2.865 100.1119 100.0 173.515244 4.584 173.518158 7.286 173.524017 9.954 173.533676 4.825 173.536453 3.141 201.091507 3.364 646.032959 42.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010151167 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151167 SCANS=21443 44.049427 1.552 58.064983 100.0 58.068439 2.224 58.071754 1.101 72.080559 18.708 73.088409 3.525 86.096222 23.691999 100.1119 22.365999 159.04393 1.103 173.515717 0.742 173.522385 1.388 173.530258 0.884 201.091415 3.146 276.07901 1.888 END IONS BEGIN IONS TITLE=CCMSLIB00010151168 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151168 SCANS=21444 44.049416 2.658 58.065002 100.0 58.068413 2.068 58.070168 1.855 58.071754 1.089 72.080612 16.181 73.088478 1.0 86.096252 14.383 100.111961 8.022 131.049271 1.113 159.044312 2.955 173.522644 1.677 201.091354 2.8 221.061066 1.103 247.076401 0.63 276.079956 1.067 END IONS BEGIN IONS TITLE=CCMSLIB00010151169 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151169 SCANS=21445 58.064999 45.501999 72.080597 9.314 73.088387 8.285 86.09623 58.616001 100.104462 2.865 100.111908 100.0 173.518158 7.286 173.536453 3.141 201.091507 3.364 646.032959 42.068001 END IONS BEGIN IONS TITLE=CCMSLIB00010151170 PEPMASS=646.031 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=MCE-DRUG NAME=amiodarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151170 SCANS=21446 44.049427 1.552 58.06498 100.0 58.068439 2.224 58.070137 2.089 58.071754 1.101 72.080559 18.708 73.088394 3.525 86.096214 23.691999 100.111893 22.365999 159.04393 1.103 173.530258 0.884 201.091415 3.146 276.07901 1.888 END IONS BEGIN IONS TITLE=CCMSLIB00010151171 PEPMASS=297.112 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=MCE-DRUG NAME=Wnt pathway activator 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1 INCHI=InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2 INCHIAUX=AOCDRSSVFUCURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151171 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151171 SCANS=21447 40.265381 0.181 41.038666 0.143 42.033955 0.16 50.015186 1.266 51.022999 41.598 51.025269 0.127 53.038639 3.596 55.017849 1.816 61.010426 0.32 62.015213 0.125 63.022957 4.319 65.038597 5.004 67.05426 0.086 68.997231 0.098 74.015152 0.08 75.022949 0.535 77.038589 46.0 77.040771 0.483 79.020996 0.251 79.05423 3.568 81.033554 0.162 87.022919 0.423 89.038589 6.876 91.054199 2.975 95.049164 46.417999 95.052109 0.542 102.046448 0.115 103.054222 4.224 105.031364 0.277 105.033493 100.0 105.036903 1.194 105.038902 0.353 105.042664 0.914 105.044785 8.104 105.050438 0.437 105.069862 5.264 107.012573 0.396 114.046478 0.132 115.054245 30.941999 115.057961 0.419 115.060402 0.127 116.062141 0.081 117.069893 7.895 117.071915 0.122 118.065163 0.167 121.065025 0.182 133.058945 0.236 133.064835 45.157001 133.067139 0.258 133.070831 0.37 133.07695 0.164 143.049423 0.464 149.05954 2.284 149.714005 0.285 149.717804 0.131 150.046631 0.086 153.054443 0.23 161.04509 0.116 161.051971 0.392 161.059875 73.356003 161.067825 0.42 161.072266 0.097 161.076859 0.078 161.091675 0.493 163.038925 2.868 163.049805 0.198 163.054276 0.128 165.07019 0.133 167.085999 0.239 173.059723 0.796 173.532822 0.154 177.070068 0.216 178.078171 0.25 179.085724 0.348 189.069717 0.297 195.080429 0.298 201.054764 0.166 205.06514 0.431 219.065231 0.271 236.083481 0.209 236.985229 0.538 251.107727 1.062 279.10318 0.729 297.113922 1.677 END IONS BEGIN IONS TITLE=CCMSLIB00010151172 PEPMASS=297.112 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=MCE-DRUG NAME=Wnt pathway activator 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1 INCHI=InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2 INCHIAUX=AOCDRSSVFUCURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151172 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151172 SCANS=21448 40.26564 0.247 51.022892 0.28 53.038391 0.481 55.017632 1.326 61.010426 0.437 77.038376 1.655 79.020996 0.343 79.053947 0.523 91.053925 2.607 95.048851 6.921 103.053886 1.794 105.033234 57.188999 105.042664 1.246 105.045876 1.571 105.050438 0.596 105.069595 3.687 107.012573 0.539 115.054039 12.703 117.069695 2.804 121.065025 0.247 133.064728 21.684999 133.07695 0.223 143.049576 0.546 149.05954 3.114 149.713486 0.389 153.054443 0.313 161.059891 100.0 161.091675 0.672 163.038925 3.909 163.049805 0.27 167.085999 0.325 173.059723 1.085 173.532822 0.21 177.070068 0.294 178.078171 0.341 179.085724 0.474 189.069717 0.405 195.080429 0.406 201.054764 0.226 205.06514 0.587 219.065231 0.37 236.083481 0.284 236.985229 0.734 251.107727 1.448 279.10318 0.994 297.113922 2.286 END IONS BEGIN IONS TITLE=CCMSLIB00010151173 PEPMASS=297.112 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=MCE-DRUG NAME=Wnt pathway activator 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1 INCHI=InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2 INCHIAUX=AOCDRSSVFUCURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151173 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151173 SCANS=21449 51.022892 0.49 53.038391 0.841 55.017632 2.319 61.01041 0.764 77.03833 2.893 79.020996 0.599 79.053947 0.915 91.053925 4.559 95.048851 12.102 103.053886 3.137 105.033188 100.0 105.042732 2.178 105.045876 2.747 105.050438 1.041 105.069565 6.448 107.012573 0.943 115.053986 22.211 117.069611 4.486 121.065025 0.433 133.06456 16.778 149.059555 5.445 153.054443 0.548 161.059555 3.69 163.03891 6.835 163.049805 0.472 167.085999 0.569 173.059601 1.897 177.070068 0.514 178.078171 0.596 179.085724 0.829 189.069717 0.709 195.080429 0.71 205.06514 1.026 236.083481 0.497 END IONS BEGIN IONS TITLE=CCMSLIB00010151174 PEPMASS=297.112 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=MCE-DRUG NAME=Wnt pathway activator 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1 INCHI=InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2 INCHIAUX=AOCDRSSVFUCURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151174 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151174 SCANS=21450 40.265617 0.321 61.010452 0.319 77.03875 0.295 105.033371 19.830999 105.042274 0.324 105.06974 0.962 115.054138 8.42 117.069763 4.039 133.064758 31.243 143.049576 0.787 149.05928 0.394 161.059875 100.0 161.091461 0.587 163.039047 1.075 173.060089 0.542 173.532822 0.302 201.054764 0.326 219.065567 0.533 236.985275 0.867 251.107681 2.086 279.103058 1.433 END IONS BEGIN IONS TITLE=CCMSLIB00010151175 PEPMASS=297.112 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=MCE-DRUG NAME=Wnt pathway activator 1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1 INCHI=InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2 INCHIAUX=AOCDRSSVFUCURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151175 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151175 SCANS=21451 40.265663 0.247 105.033501 2.865 115.054131 1.442 117.06974 0.624 133.064865 6.553 133.07695 0.223 149.713486 0.389 161.059921 100.0 161.091797 0.672 219.064697 0.229 236.985199 0.734 251.107819 0.783 279.103394 0.679 297.113922 2.286 END IONS BEGIN IONS TITLE=CCMSLIB00010151176 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151176 SCANS=21452 42.033913 0.289 43.017838 0.31 45.033382 0.481 50.015198 0.204 51.022999 6.235 53.038635 2.173 54.033897 0.421 55.017899 1.575 59.049057 3.671 63.022961 1.207 64.030807 0.209 64.033516 0.156 65.038589 0.575 66.033836 0.125 66.046402 0.156 67.041672 0.842 69.033409 1.613 77.038589 4.457 78.033852 0.248 78.046463 0.281 79.054237 5.378 80.049477 0.921 80.062065 0.156 81.033508 0.203 87.043945 2.158 89.038589 2.22 90.046425 0.734 91.041733 0.154 91.05423 1.574 92.049492 0.188 93.069893 0.178 95.049164 11.016 95.051918 0.186 95.085526 0.287 96.044434 0.276 103.05423 1.69 104.062096 0.118 105.044754 1.84 105.069893 4.385 106.041344 0.22 106.065147 40.308998 106.068779 0.36 107.044876 0.3 107.049171 53.518002 107.052498 0.503 107.054649 0.147 107.068619 0.29 107.072952 56.368999 107.07637 0.702 107.079079 0.159 108.056915 0.724 117.069954 0.122 119.049171 0.906 119.085533 0.426 120.080795 0.505 121.0886 1.823 121.101151 0.262 122.091171 0.568 122.096405 100.0 122.099144 1.527 122.101883 0.726 122.105232 0.897 122.116806 0.443 123.080399 1.19 129.069916 0.133 131.049286 0.126 132.057007 0.206 132.080856 0.136 134.036346 0.251 134.096466 0.177 137.05983 0.35 147.08046 6.901 148.075592 0.182 149.096039 0.17 149.712326 0.227 149.716675 0.703 149.719376 0.243 173.521301 0.304 173.524399 0.374 175.075317 0.299 180.080963 0.209 181.089066 0.152 190.123047 0.54 194.096634 0.452 195.104477 0.375 210.127823 0.245 223.099533 0.226 238.123016 0.336 255.125671 0.573 256.112854 0.214 256.117615 0.506 256.120667 0.393 256.133423 75.426003 256.146057 0.317 256.149292 0.475 256.196167 0.346 296.164825 10.492 342.170197 15.102 END IONS BEGIN IONS TITLE=CCMSLIB00010151177 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151177 SCANS=21453 43.017784 0.568 45.033382 0.88 59.049057 6.718 69.033409 2.951 79.0541 0.685 87.043945 3.95 105.06987 1.831 106.065216 0.761 107.049088 33.786999 107.072861 23.691 108.056908 1.326 120.08075 0.517 121.08857 3.336 122.096382 100.0 122.105232 1.64 122.116806 0.811 123.080276 1.859 147.080383 2.739 173.521301 0.556 175.075134 0.548 190.123047 0.987 238.123138 0.614 255.125793 1.049 256.133484 80.646004 256.196167 0.633 296.164978 19.197001 342.170197 27.632999 END IONS BEGIN IONS TITLE=CCMSLIB00010151178 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151178 SCANS=21454 43.017784 0.568 45.033382 0.88 59.049034 6.718 69.033356 1.107 79.0541 0.685 87.043892 1.937 105.06987 1.831 106.065216 0.761 107.049072 33.786999 107.072861 23.691 108.056908 1.326 120.08075 0.517 121.088562 3.336 122.09639 100.0 122.105049 1.64 122.116806 0.811 123.080353 1.859 147.08049 2.739 238.123077 0.438 256.134186 1.479 END IONS BEGIN IONS TITLE=CCMSLIB00010151179 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151179 SCANS=21455 59.049084 3.425 69.033379 3.659 87.043907 4.897 107.04908 7.373 108.056908 1.314 121.088585 1.629 122.096321 45.641998 122.10569 0.832 123.080055 0.827 147.080231 2.622 175.075134 0.679 190.122787 1.039 238.123169 0.761 255.125549 1.301 256.133301 100.0 256.196167 0.785 296.164703 18.216 342.1698 3.169 END IONS BEGIN IONS TITLE=CCMSLIB00010151180 PEPMASS=342.17 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=MCE-DRUG NAME=Efaproxiral [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151180 SCANS=21456 59.049194 0.802 69.033531 1.749 87.044113 2.177 107.049637 1.614 122.096649 10.691 173.521301 0.858 190.12326 1.524 255.12616 1.07 256.133698 100.0 296.165161 29.629 342.170227 42.648998 END IONS BEGIN IONS TITLE=CCMSLIB00010151181 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FILOREXANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 INCHIAUX=NPFDWHQSDBWQLH-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151181 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151181 SCANS=21457 40.26778 0.033 42.268913 0.111 49.268047 0.261 51.023056 0.035 52.018284 0.083 63.022976 0.363 65.038605 1.138 75.02298 0.044 77.038597 0.039 78.046417 0.148 79.054222 0.241 81.033592 0.031 88.030785 0.055 89.035294 0.058 89.038597 11.236 89.041245 0.16 90.033859 0.238 90.046425 0.168 91.041611 0.039 91.054253 2.43 95.049171 0.121 102.033859 0.037 102.04644 0.112 103.041664 0.053 104.049438 0.038 105.07 0.072 106.06514 0.303 107.049141 0.117 107.07328 0.068 109.064857 0.181 113.038589 0.111 114.033859 0.09 114.046432 0.265 115.04174 0.202 115.049873 0.074 115.054321 10.979 115.059113 0.088 116.043945 0.072 116.04702 0.031 116.049545 15.515 116.054192 0.113 116.057159 0.031 117.057335 0.491 118.052551 0.263 118.065247 0.163 119.036552 0.055 119.049271 0.033 119.060486 0.071 120.044403 0.033 122.096382 0.47 123.099884 0.236 127.041718 0.124 128.04953 0.091 129.04483 0.182 129.057388 0.136 130.0401 0.045 130.065109 0.044 132.044388 0.077 132.057022 0.244 133.052292 0.071 133.064911 0.139 133.07605 0.134 134.06012 1.102 140.049576 2.168 141.044861 0.06 141.057404 1.048 142.052719 0.189 142.059479 0.037 142.065262 6.297 142.067719 0.103 142.071625 0.032 143.053864 0.143 143.060501 21.695999 143.067108 0.157 143.069122 0.052 143.07283 0.052 144.055725 0.747 146.060165 0.043 149.705551 0.044 149.714111 0.144 149.716904 0.172 149.719269 0.069 152.049576 0.033 153.044861 0.056 154.052643 0.147 157.076172 0.082 159.055496 0.094 160.075851 0.462 161.060928 0.055 161.063263 0.127 161.07106 17.707001 161.078934 0.124 161.081284 0.041 166.052734 0.088 167.060547 0.363 168.060028 0.054 168.06842 7.866 168.076797 0.053 169.055496 0.032 169.062881 0.063 169.065155 0.114 169.068344 0.315 169.076187 46.178001 169.084656 0.344 169.087189 0.128 169.089554 0.063 169.091827 0.056 170.060333 0.049 170.079559 0.049 173.52121 0.081 173.524094 0.114 173.526947 0.105 179.081757 0.041 182.048233 0.067 184.08725 0.139 185.071152 0.11 196.063599 0.096 197.015884 0.193 197.02858 0.62 197.037277 0.566 197.045212 0.061 197.048157 0.063 197.05098 0.052 197.054474 0.116 197.057205 0.29 197.060471 0.651 197.062576 0.613 197.071121 100.0 197.079727 0.418 197.081879 0.762 197.084839 0.232 197.088058 0.139 197.090836 0.085 197.093918 0.058 197.096771 0.034 197.100174 0.069 197.10524 0.431 197.114044 0.672 197.118408 0.034 197.126175 0.271 197.138229 0.136 197.149933 0.091 198.074615 0.132 256.133392 0.103 257.136749 0.208 297.168365 0.067 342.170959 0.08 343.174469 0.407 END IONS BEGIN IONS TITLE=CCMSLIB00010151182 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FILOREXANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 INCHIAUX=NPFDWHQSDBWQLH-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151182 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151182 SCANS=21458 49.266006 0.171 49.268894 0.245 89.038467 0.68 91.054253 0.072 107.049141 0.129 107.07328 0.075 115.054237 0.469 116.049461 0.872 122.096382 0.519 123.099884 0.261 140.049622 0.093 142.065216 0.859 143.060608 0.89 161.071136 1.046 168.068649 0.382 169.076324 8.889 173.520279 0.089 173.527679 0.116 196.064011 0.097 197.015884 0.213 197.02858 0.685 197.03714 0.625 197.071136 100.0 197.10524 0.477 197.11412 0.743 197.126175 0.299 197.138229 0.15 197.149933 0.1 198.074478 0.146 257.136627 0.102 342.170959 0.088 343.174805 0.45 END IONS BEGIN IONS TITLE=CCMSLIB00010151183 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FILOREXANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 INCHIAUX=NPFDWHQSDBWQLH-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151183 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151183 SCANS=21459 49.26606 0.171 49.268959 0.241 89.038467 0.776 91.054253 0.083 107.049141 0.147 107.07328 0.085 115.054237 0.535 116.049461 0.995 122.096382 0.592 123.099884 0.298 140.049622 0.106 142.065216 0.981 143.060562 1.016 161.071136 1.194 168.068649 0.437 169.076324 10.145 173.527679 0.133 196.063644 0.111 197.015991 0.203 197.028671 0.679 197.037247 0.65 197.071228 100.0 197.105484 0.458 197.114182 0.73 197.126251 0.273 197.137924 0.131 198.074371 0.135 END IONS BEGIN IONS TITLE=CCMSLIB00010151184 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FILOREXANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 INCHIAUX=NPFDWHQSDBWQLH-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151184 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151184 SCANS=21460 49.265976 0.163 49.268852 0.245 143.061081 0.075 173.520279 0.089 196.064529 0.085 197.028595 0.685 197.037079 0.625 197.071075 100.0 197.105087 0.412 197.11412 0.739 197.126068 0.299 197.138077 0.133 197.149933 0.1 198.07489 0.146 342.170959 0.088 343.174683 0.45 END IONS BEGIN IONS TITLE=CCMSLIB00010151185 PEPMASS=421.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=FILOREXANT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 INCHIAUX=NPFDWHQSDBWQLH-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151185 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151185 SCANS=21461 49.265984 0.176 49.268887 0.246 196.063904 0.084 197.015808 0.219 197.028473 0.6 197.037094 0.562 197.071121 100.0 197.105148 0.49 197.114059 0.764 197.126205 0.268 197.13858 0.154 198.074112 0.136 257.136627 0.105 343.175018 0.285 END IONS BEGIN IONS TITLE=CCMSLIB00010151186 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151186 SCANS=21462 42.033924 0.246 44.013184 1.641 44.049526 1.275 49.134407 0.293 49.277058 0.16 50.015144 0.25 51.022984 5.574 53.038631 1.006 55.054268 1.118 56.049469 0.871 57.057339 0.412 58.065098 1.071 63.022976 0.173 65.038628 0.264 68.049446 0.747 70.065048 2.692 71.06028 0.263 72.080727 0.336 74.015121 0.39 75.022934 8.709 76.018181 0.642 77.038567 2.814 78.033859 0.226 79.05423 0.407 82.064972 0.24 83.060333 0.307 84.068268 0.398 84.080734 0.986 89.038574 1.229 90.046432 0.296 91.05423 4.178 92.049469 0.318 95.049156 12.754 96.044388 0.334 96.080894 0.411 97.075844 0.668 98.083755 0.543 98.096375 2.023 99.022903 0.532 100.018158 0.713 101.038605 2.844 102.033836 2.053 102.04631 0.183 103.054245 0.921 104.049522 0.759 105.044746 1.863 105.069923 0.745 106.065269 0.175 114.033813 0.149 115.041649 0.164 115.054237 1.454 116.049568 1.188 117.05732 2.424 118.041336 0.592 118.065163 0.611 119.049187 8.603 120.044434 2.251 120.080811 0.845 125.107285 0.709 126.033829 0.459 126.115463 0.27 127.041679 0.977 127.054214 0.156 128.04953 18.440001 129.044754 9.115 129.047714 0.127 130.040024 2.912 130.065155 3.993 131.049042 1.014 131.060471 1.395 131.072968 0.278 132.044418 0.349 132.080826 2.769 133.052307 0.245 134.060196 0.13 137.038666 0.194 139.054276 0.379 140.049561 0.422 141.057434 0.171 142.052612 0.24 142.065292 0.962 143.06041 0.738 143.072174 0.195 144.044495 0.403 144.08075 0.288 145.028473 0.753 145.064651 0.289 145.076111 0.223 146.06012 4.77 147.09169 2.183 148.075638 0.384 149.701401 0.261 149.71077 0.219 149.713486 0.492 149.716232 0.619 149.718689 0.341 149.722092 0.224 149.726715 0.363 150.046402 0.162 152.06221 0.182 153.0448 2.702 153.069565 0.257 154.040009 0.553 154.05278 0.182 154.065216 1.113 155.046661 0.158 155.050735 0.14 155.052917 0.638 155.06041 100.0 155.067871 0.546 155.07016 0.259 155.072266 0.327 155.089798 0.373 156.055679 0.198 156.06813 0.758 156.080902 0.397 157.075912 1.093 158.023911 0.158 158.060135 1.178 158.096924 0.218 159.031586 0.191 159.068008 0.587 159.091766 0.186 160.039505 0.158 160.07579 4.105 161.047302 0.167 161.071045 0.206 163.054504 0.157 164.049667 0.425 167.060486 0.13 168.06839 1.531 168.080841 0.584 169.076233 3.512 170.060059 0.22 170.096649 0.413 171.055466 0.689 172.039474 1.148 172.076035 0.68 173.071198 0.215 173.514404 0.277 173.518539 0.45 173.521744 0.262 173.524582 0.48 173.526886 0.261 173.531586 0.34 174.046585 0.16 174.054977 0.145 175.038895 0.152 175.0504 0.537 175.086899 0.909 176.058167 0.717 178.049896 0.206 180.067978 0.416 180.081451 0.602 181.076263 0.405 182.084305 1.003 185.071136 0.34 186.05513 0.619 186.091187 0.309 187.050461 1.26 187.054581 0.223 188.045593 0.706 188.058273 1.775 189.065918 0.907 193.075668 0.324 195.091949 4.631 197.034821 0.198 197.093552 0.187 197.096863 0.604 197.098923 0.473 197.107529 80.183998 197.116089 0.298 197.118271 0.52 197.12117 0.186 198.046432 0.199 199.050125 0.135 199.086502 0.17 200.062347 0.161 200.094696 1.356 201.05751 0.204 201.066055 0.144 201.102325 0.685 203.081772 14.11 203.117859 0.69 205.076416 0.161 209.107697 0.542 212.049805 0.249 214.061264 0.608 214.065323 0.217 214.110504 0.439 215.08197 1.03 217.098358 0.276 228.077057 1.733 229.097702 0.745 238.065414 0.226 240.149796 2.486 241.133224 0.327 242.084 0.306 242.092667 0.764 243.092529 0.13 243.100586 11.553 244.108276 0.532 245.116089 0.183 246.123962 12.66 251.072784 0.153 252.149902 0.4 253.076279 0.258 255.091736 0.191 267.161163 0.335 280.16861 0.411 354.160675 0.286 397.202484 3.858 442.223846 14.695 443.208801 1.101 END IONS BEGIN IONS TITLE=CCMSLIB00010151187 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151187 SCANS=21463 44.049515 2.086 49.134407 0.479 55.054169 0.704 56.049431 1.426 58.065079 1.752 70.065041 4.405 71.06028 0.43 72.080727 0.549 82.064972 0.394 83.060349 0.502 84.068268 0.652 84.080734 1.613 91.053978 0.542 96.080894 0.672 97.075844 1.093 98.083755 0.889 98.096375 3.311 103.054283 0.522 105.069908 0.399 115.054024 0.795 116.049698 0.658 117.05732 2.262 118.065208 1.001 120.080788 1.14 125.107285 1.161 126.115463 0.442 130.06517 6.535 131.049042 1.66 131.060501 1.199 132.080811 4.532 142.065475 0.41 143.060394 1.209 143.072174 0.319 144.080795 0.429 145.064316 0.407 145.076172 0.365 146.060181 0.465 147.091721 3.573 148.075623 0.604 153.069321 0.421 154.06543 0.447 155.060379 100.0 155.089798 0.61 156.067322 0.531 157.075851 1.788 158.060104 1.928 158.096924 0.357 159.068008 0.96 160.07579 6.719 168.080826 0.956 169.076279 3.685 170.096527 0.602 172.076065 1.113 173.071198 0.352 173.514404 0.453 173.518539 0.736 173.531586 0.557 175.050369 0.878 175.08699 1.488 176.058411 0.382 180.067978 0.681 180.08223 0.526 182.084656 0.864 186.054947 0.54 186.091187 0.506 187.050583 2.062 189.065887 1.484 193.075668 0.531 195.091949 7.58 197.10762 49.573002 200.094696 2.219 201.102295 1.121 203.081879 23.094999 203.117615 1.129 209.107697 0.888 214.110504 0.719 215.08197 1.685 217.098358 0.451 228.076706 0.318 229.097855 1.219 240.149796 4.07 241.133224 0.536 243.100739 7.454 244.108124 0.73 246.124039 8.301 252.149902 0.654 267.161163 0.548 280.16861 0.672 354.160675 0.468 397.202484 6.315 442.223846 24.052 443.208801 1.803 END IONS BEGIN IONS TITLE=CCMSLIB00010151188 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151188 SCANS=21464 44.049435 2.086 55.054169 0.704 56.049374 1.426 58.064991 1.752 70.064957 4.405 71.06028 0.43 72.080727 0.549 82.064972 0.394 83.060349 0.502 84.068047 0.652 84.080673 1.613 91.053978 0.542 96.080826 0.562 97.075821 1.093 98.083755 0.889 98.09626 3.129 103.054283 0.522 105.069908 0.399 115.054024 0.795 116.049698 0.658 117.05732 2.262 118.065208 1.001 120.080788 1.14 125.107399 1.161 126.115463 0.442 130.06514 6.535 131.048965 1.66 131.060501 1.199 132.080765 4.532 142.065475 0.41 143.060425 1.209 143.072174 0.319 144.080795 0.429 145.064316 0.407 145.076172 0.365 146.060181 0.465 147.091675 3.573 148.075623 0.604 153.069321 0.421 154.06543 0.447 155.060364 100.0 155.089798 0.61 156.067322 0.531 157.075851 1.788 158.060104 1.928 158.096924 0.357 159.068008 0.96 160.07579 6.719 168.080826 0.956 169.076263 3.685 170.096527 0.602 172.075958 1.113 173.071198 0.352 173.518997 0.736 175.050369 0.878 175.08696 1.251 176.058411 0.382 180.067978 0.681 180.08223 0.526 182.084656 0.864 186.054947 0.54 186.091187 0.506 187.050583 2.062 189.065979 1.484 193.075668 0.531 195.091995 7.58 197.107681 27.785 200.094604 1.601 201.102325 1.121 203.081924 23.094999 209.108047 0.888 214.110504 0.719 215.08223 1.685 217.098358 0.451 228.076706 0.318 229.097824 0.912 240.14946 0.48 243.100922 5.472 244.107788 0.331 246.124176 1.618 267.162201 0.544 397.20224 0.446 END IONS BEGIN IONS TITLE=CCMSLIB00010151189 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151189 SCANS=21465 49.134407 1.991 173.514404 1.882 173.531586 2.314 197.107239 7.337 246.123062 3.614 442.223877 100.0 443.210297 4.838 END IONS BEGIN IONS TITLE=CCMSLIB00010151190 PEPMASS=442.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Vilazodone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151190 SCANS=21466 44.049633 2.751 56.049564 1.207 58.065231 2.096 70.06514 7.936 84.068512 1.194 84.080811 2.475 96.080948 1.357 97.075897 1.107 98.096489 6.679 125.107147 1.916 130.065292 3.984 131.04921 1.635 131.060501 1.063 132.080994 2.563 143.060318 1.164 147.091843 2.505 155.06044 81.442001 157.075867 2.053 158.060104 2.223 160.075806 7.675 169.07634 2.938 172.076248 1.448 173.517853 0.978 175.087006 3.002 189.065598 1.053 195.091873 8.307 197.107605 100.0 200.094757 4.476 201.102249 2.117 203.081802 29.315001 203.117615 2.277 209.10733 1.675 215.081619 2.46 229.09787 2.459 240.149841 8.209 241.133224 1.081 243.100616 15.037 244.108276 1.472 246.124115 16.745001 252.149902 1.319 267.160156 1.106 280.16861 1.357 354.160675 0.944 397.202515 12.739 442.22287 2.206 443.207825 3.636 END IONS BEGIN IONS TITLE=CCMSLIB00010151191 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151191 SCANS=21467 43.017914 11.033 44.049534 0.4 53.038555 1.88 55.054157 44.165001 72.044151 4.729 75.054916 3.576 90.014977 2.035 100.038918 28.452 115.054245 1.09 117.025848 9.386 117.065628 1.833 127.054321 0.398 128.062088 2.325 137.032181 1.765 138.046265 0.778 142.06514 1.956 143.041565 1.314 143.072983 2.344 144.08075 1.257 145.06485 2.457 149.703079 0.827 149.70932 0.47 149.713394 1.542 149.71611 2.357 149.718506 1.391 149.721008 0.557 149.728638 0.948 151.047943 0.551 151.066711 0.477 154.065063 1.235 155.060379 1.376 156.080841 0.685 166.065369 0.437 166.077713 0.39 168.068375 0.882 169.076111 17.077999 173.51506 0.777 173.518341 1.151 173.521286 1.321 173.524155 1.603 173.526535 0.781 173.52742 1.269 173.531525 0.966 179.05394 0.523 179.060562 0.547 181.076157 5.189 181.101181 1.201 182.083969 0.569 194.071259 0.873 195.091476 0.404 218.071548 0.386 223.06694 1.089 230.071564 2.076 232.087112 0.952 243.073349 0.387 244.087143 2.242 245.082397 0.916 248.062317 0.735 249.082474 2.214 250.077606 13.942 264.093353 0.896 265.088562 0.551 268.068573 3.921 270.08374 1.647 271.098175 0.961 273.114014 0.497 274.078033 0.519 277.088684 1.525 285.095093 6.828 288.07486 1.28 289.088593 0.569 291.104523 26.766001 297.095093 6.288 299.129456 2.432 303.085175 2.132 304.093231 1.216 304.112274 0.518 305.101166 20.468 311.110596 3.922 316.09317 0.689 317.101013 9.249 318.108856 1.045 319.135437 4.004 331.116699 19.511 339.141632 0.987 348.143738 0.879 359.147644 100.0 475.205902 13.363 END IONS BEGIN IONS TITLE=CCMSLIB00010151192 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151192 SCANS=21468 53.038445 0.81 55.053982 19.952 72.044006 4.729 75.054916 3.576 100.038902 28.452 117.025452 1.744 117.065628 1.833 169.075668 3.358 173.51506 0.777 173.518341 1.151 173.520416 1.321 173.528549 1.269 173.531525 0.966 181.075882 1.284 232.087021 0.952 250.077347 6.038 268.068909 1.181 270.083374 1.647 277.08786 1.056 285.095184 5.802 291.104553 19.045 297.095184 6.288 299.129425 2.432 303.085083 2.132 305.101196 15.967 311.11087 3.696 317.100952 4.471 319.135162 2.644 331.117065 7.99 348.143738 0.879 359.147644 100.0 475.205902 13.363 END IONS BEGIN IONS TITLE=CCMSLIB00010151193 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151193 SCANS=21469 53.038445 4.062 55.053982 100.0 72.043991 23.704 75.054932 17.924 100.038925 33.764 117.025452 8.743 169.075668 16.832001 173.528549 6.36 181.075882 6.436 232.087021 4.772 250.077347 30.264999 268.068909 5.921 270.083374 8.256 277.08786 5.292 285.095184 29.079 291.104553 95.457001 297.095184 31.514999 299.129425 12.191 303.085083 10.685 305.101166 80.028 311.11087 18.523001 317.101135 22.410999 319.135162 13.25 331.117035 40.044998 348.143738 4.406 359.147919 17.891001 END IONS BEGIN IONS TITLE=CCMSLIB00010151194 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151194 SCANS=21470 55.053967 1.44 72.043991 4.265 75.054901 2.672 100.038834 28.452 117.065598 1.315 173.51506 0.777 173.518341 1.151 305.101624 2.095 317.100433 1.692 331.117126 3.538 359.147644 100.0 475.207611 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010151195 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151195 SCANS=21471 72.044113 2.003 100.039047 18.004999 117.065651 2.398 173.520416 1.728 173.531525 1.264 359.147644 100.0 475.20578 17.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010151196 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151196 SCANS=21472 53.038445 4.062 55.053959 100.0 72.043976 23.704 75.054932 17.924 100.038879 33.764 117.025452 8.743 169.075668 16.832001 173.528549 6.36 181.075882 6.436 232.087021 4.772 250.077393 30.264999 268.068909 5.921 270.083374 8.256 277.08786 5.292 285.095001 29.079 291.104431 95.457001 297.09494 31.514999 299.129425 12.191 303.085083 10.685 305.101044 80.028 311.11087 18.523001 317.100983 22.410999 319.135162 13.25 331.116791 40.044998 348.143738 4.406 359.147705 17.891001 END IONS BEGIN IONS TITLE=CCMSLIB00010151197 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151197 SCANS=21473 55.053967 1.44 72.044006 4.265 75.054901 2.672 100.038841 28.452 117.065598 1.315 173.51506 0.777 305.101624 2.095 317.100433 1.692 331.117126 3.538 359.147644 100.0 475.207611 0.992 END IONS BEGIN IONS TITLE=CCMSLIB00010151198 PEPMASS=475.206 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=MCE-DRUG NAME=PF-03814735 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 INCHIAUX=RYYNGWLOYLRZLK-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151198 SCANS=21474 72.044113 2.003 100.039017 18.004999 117.065651 2.398 173.520416 1.728 359.147491 100.0 475.205627 17.481001 END IONS BEGIN IONS TITLE=CCMSLIB00010151199 PEPMASS=1415.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Abarelix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O INCHI=InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 INCHIAUX=AIWRTTMUVOZGPW-HSPKUQOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151199 SCANS=21475 84.080788 12.353 121.076042 34.52 126.127808 28.823 154.04187 25.868999 170.09639 24.264 173.510986 20.021 173.519363 85.734001 173.525192 100.0 173.529953 76.115997 END IONS BEGIN IONS TITLE=CCMSLIB00010151200 PEPMASS=1415.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Abarelix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O INCHI=InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 INCHIAUX=AIWRTTMUVOZGPW-HSPKUQOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151200 SCANS=21476 121.076042 34.52 126.127869 16.826 154.04187 25.868999 170.09639 24.264 173.510986 20.021 173.519363 85.734001 173.525192 100.0 173.529953 76.115997 END IONS BEGIN IONS TITLE=CCMSLIB00010151201 PEPMASS=1415.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Abarelix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O INCHI=InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 INCHIAUX=AIWRTTMUVOZGPW-HSPKUQOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151201 SCANS=21477 121.076042 34.52 154.04187 25.868999 170.09639 24.264 173.525192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151202 PEPMASS=1415.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Abarelix [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O INCHI=InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 INCHIAUX=AIWRTTMUVOZGPW-HSPKUQOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151202 SCANS=21478 126.127869 22.106001 173.510986 26.304001 173.529953 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151203 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151203 SCANS=21479 41.038662 0.663 50.015171 0.369 51.022995 3.192 52.030807 0.519 53.002232 0.092 53.038612 0.098 54.010071 0.148 55.017887 0.116 62.015129 0.42 63.022949 3.185 64.030876 0.114 65.034325 0.058 65.038589 64.776001 65.040733 0.267 65.043381 0.059 66.046402 0.354 67.041649 0.118 67.054176 0.277 79.054199 0.168 80.0495 0.093 81.069878 0.287 89.038628 0.183 90.046402 0.107 91.045067 0.06 91.04808 0.076 91.050858 0.27 91.054214 79.980003 91.056816 1.025 91.060066 0.346 91.064331 0.473 91.067192 0.303 92.049339 0.479 93.057243 1.122 94.041321 1.016 94.064964 1.225 95.049065 0.117 97.028534 0.084 107.04911 0.185 108.044327 0.427 109.064781 20.875 109.06826 0.202 109.072235 0.285 110.059929 0.257 119.029015 0.502 119.037895 0.462 119.042709 0.178 119.046425 0.123 119.049072 100.0 119.051376 1.242 119.054276 0.646 119.059906 11.932 119.063698 1.16 119.068977 0.936 119.074867 0.351 119.080078 0.176 119.086105 0.127 121.0522 0.316 148.039459 0.551 149.713989 0.143 149.716446 0.189 166.050034 3.509 173.521164 0.159 182.534454 0.151 190.046661 0.144 212.107208 0.288 258.112732 8.84 END IONS BEGIN IONS TITLE=CCMSLIB00010151204 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151204 SCANS=21480 41.038563 0.154 65.038391 2.899 67.054123 0.277 91.054039 31.962 91.06044 0.346 91.064331 0.473 91.067192 0.303 92.049202 0.479 93.057144 1.05 94.064865 1.225 108.04422 0.362 109.064682 17.000999 109.072235 0.285 110.05986 0.257 119.029015 0.502 119.037895 0.462 119.04895 100.0 119.059486 9.417 119.063881 1.16 119.068977 0.936 119.074867 0.351 119.080078 0.176 119.086105 0.127 121.052193 0.316 148.039505 0.551 166.050079 2.347 173.52063 0.159 182.534454 0.151 190.046661 0.144 212.107208 0.288 258.112732 8.84 END IONS BEGIN IONS TITLE=CCMSLIB00010151205 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151205 SCANS=21481 41.038563 0.448 65.038383 8.416 67.054123 0.805 91.054031 92.800003 91.06044 1.003 91.064331 1.372 91.067192 0.879 92.049202 1.391 93.057144 3.048 94.064972 1.248 108.04422 1.051 109.064682 49.360001 109.072235 0.827 110.05986 0.747 119.028923 0.449 119.049088 100.0 119.060005 27.341999 119.069176 1.397 119.075066 0.46 121.052193 0.917 148.039505 1.6 166.050171 6.461 173.52063 0.462 END IONS BEGIN IONS TITLE=CCMSLIB00010151206 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151206 SCANS=21482 65.038612 0.131 91.054161 1.854 94.064987 0.601 109.064728 1.838 119.029045 0.502 119.049049 100.0 119.058243 2.635 119.063881 0.341 119.069237 0.936 119.075142 0.297 119.086105 0.127 166.050125 2.347 182.534454 0.151 212.107117 0.288 258.113159 0.53 END IONS BEGIN IONS TITLE=CCMSLIB00010151207 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=MCE-DRUG NAME=tolmetin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 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=3 SPECTRUMID=CCMSLIB00010151207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151207 SCANS=21483 91.054184 0.463 94.064774 1.343 109.064545 0.416 119.037895 0.507 119.048782 100.0 119.05851 1.824 119.063881 1.273 119.068596 0.967 119.074539 0.385 119.080078 0.193 166.049805 1.295 190.046661 0.158 212.107346 0.212 258.112701 9.697 END IONS BEGIN IONS TITLE=CCMSLIB00010151208 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151208 SCANS=21484 41.038677 0.43 50.015171 0.454 51.022999 3.99 53.002277 0.106 54.010067 0.167 55.017918 0.166 62.015152 0.469 63.022972 4.028 65.038589 37.367001 65.040611 0.517 77.038628 0.174 79.054283 0.384 89.038605 0.163 90.046387 0.219 91.040779 0.453 91.046837 0.349 91.050903 0.471 91.054207 100.0 91.057091 0.912 91.059845 1.438 91.064331 1.325 91.067383 0.925 91.071426 0.352 91.075157 0.236 92.049461 0.264 93.056923 0.168 95.049149 0.884 103.054153 0.271 104.04953 0.181 105.033325 0.256 105.044823 0.155 105.069916 2.284 106.064743 0.147 116.0495 0.139 117.057625 0.175 118.041321 0.149 118.065437 0.185 120.044449 0.453 130.028717 0.133 132.044403 0.23 133.039673 0.523 146.047531 0.091 147.055389 1.132 149.712204 0.079 149.714417 0.264 149.71759 0.217 152.062164 0.1 165.069992 0.235 167.073135 0.16 173.521408 0.069 173.524414 0.184 178.077866 0.089 179.073151 0.404 180.081345 0.257 190.065384 0.15 191.073166 0.102 192.053207 0.32 192.081299 0.162 193.08876 0.277 194.09671 2.144 196.075882 0.18 204.068405 0.11 205.061203 1.395 208.076202 0.309 209.08522 0.137 209.107956 0.673 219.09201 0.348 220.076736 0.164 224.095047 2.751 225.102921 0.942 237.081192 0.146 237.102905 12.58 255.113525 3.172 265.097809 2.303 265.129547 0.146 283.080902 0.285 283.108917 17.658001 END IONS BEGIN IONS TITLE=CCMSLIB00010151209 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151209 SCANS=21485 65.038475 3.371 77.038643 0.174 91.040779 0.453 91.046837 0.349 91.054153 100.0 91.059883 1.438 91.064392 1.325 91.067383 0.925 91.071426 0.352 91.075157 0.236 92.049431 0.166 93.056923 0.168 95.04911 0.338 103.053925 0.166 105.033325 0.256 105.069908 2.232 106.064743 0.147 117.057625 0.175 118.065437 0.185 120.044441 0.453 132.044403 0.23 133.039673 0.523 147.055435 0.802 165.069809 0.197 173.524185 0.181 180.081345 0.257 192.053207 0.32 192.081558 0.162 194.096756 1.232 205.06131 1.395 208.076202 0.309 209.08522 0.137 209.108002 0.673 219.09201 0.348 220.076736 0.164 224.095047 2.751 225.102921 0.942 237.081192 0.146 237.102921 12.58 255.113525 3.172 265.097809 2.303 265.129547 0.146 283.080902 0.285 283.108917 17.658001 END IONS BEGIN IONS TITLE=CCMSLIB00010151210 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151210 SCANS=21486 65.03846 3.371 77.038643 0.174 91.046837 0.349 91.054108 100.0 91.06028 1.343 91.064346 1.325 91.067276 0.925 91.071342 0.352 91.075157 0.236 92.049431 0.166 93.056923 0.168 95.04911 0.338 103.054176 0.166 105.033325 0.256 105.069893 0.661 117.057632 0.175 118.065384 0.167 132.044296 0.23 133.039688 0.523 147.05542 0.802 165.069809 0.197 180.081253 0.257 194.096634 0.207 END IONS BEGIN IONS TITLE=CCMSLIB00010151211 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151211 SCANS=21487 65.03878 0.258 91.040779 0.577 91.054253 100.0 91.059441 1.831 91.064522 0.93 91.067612 0.764 91.071541 0.31 103.053612 0.175 105.070007 2.842 106.064743 0.187 117.057617 0.191 118.065483 0.235 120.044548 0.577 132.044525 0.287 133.039612 0.213 147.055466 0.636 173.524521 0.195 180.081467 0.28 192.053391 0.408 192.081558 0.207 194.096832 1.569 205.061279 1.71 208.076202 0.393 209.08522 0.174 209.108002 0.857 219.0923 0.443 220.076736 0.209 224.095016 1.514 225.102982 0.745 237.10289 9.793 255.113464 1.334 265.097382 0.679 283.108765 3.197 END IONS BEGIN IONS TITLE=CCMSLIB00010151212 PEPMASS=283.108 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=MCE-DRUG NAME=bendazac [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151212 SCANS=21488 91.054077 100.0 91.060074 1.343 91.064339 1.388 91.067276 0.904 105.069786 4.36 120.044327 1.033 173.523895 0.456 192.052811 0.373 194.09668 1.79 205.061325 3.519 209.107986 1.052 219.091446 0.447 224.095062 6.94 225.102875 2.376 237.081192 0.367 237.102936 31.733999 255.113541 8.002 265.0979 5.811 265.129547 0.367 283.080902 0.719 283.108948 44.546001 END IONS BEGIN IONS TITLE=CCMSLIB00010151218 PEPMASS=319.096 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=MCE-DRUG NAME=Fendizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1 INCHI=InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) INCHIAUX=PKHPZNKXOBWFCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151218 SCANS=21494 40.970009 0.117 42.770294 0.112 43.018013 0.104 50.015213 0.369 51.023026 0.995 53.002308 0.203 53.038677 0.238 54.010185 0.142 55.017952 0.229 56.964836 8.341 61.00737 0.13 61.010563 2.258 62.015228 0.11 63.023064 0.14 65.036598 0.397 65.038628 59.380001 65.04129 0.186 71.951866 0.127 74.015167 1.356 75.022995 0.879 76.030823 1.269 77.038628 1.692 78.046471 1.113 78.997139 0.153 80.025696 0.142 84.959694 14.164 84.96199 0.196 86.015182 0.395 87.023018 0.408 88.936874 0.117 89.03862 0.427 91.054214 1.453 93.033539 9.362 94.041382 0.292 95.049179 2.491 97.007492 0.655 98.015198 1.78 99.023026 0.922 100.030869 0.542 102.046486 2.077 102.970253 1.579 103.054314 0.133 105.033478 6.091 105.035667 0.108 105.044975 0.341 110.015221 0.355 111.023003 0.413 111.044136 9.134 115.054268 1.577 117.069984 0.134 119.049294 0.123 119.999519 0.213 120.980972 0.411 121.007416 0.42 121.028496 16.337 121.030724 0.286 121.039665 9.297 121.041939 0.141 122.015221 2.03 123.023026 1.053 124.030891 0.466 125.038689 0.728 126.046516 3.368 127.054314 1.6 128.062149 2.133 129.033478 0.178 133.028488 5.182 134.978851 0.431 139.054337 1.487 141.069977 0.76 143.049225 0.287 143.085709 1.961 145.064896 3.627 146.015228 0.258 147.023331 0.094 149.014267 0.267 149.016449 0.477 149.023453 100.0 149.026123 1.322 149.030594 0.774 149.034714 0.215 149.038666 0.852 149.045914 0.382 149.051437 0.493 149.702927 0.11 149.71286 0.219 149.715408 0.589 149.717361 0.543 149.722824 0.182 150.04657 12.423 150.049316 0.148 151.054382 3.058 152.052734 0.099 152.054886 0.299 152.06218 44.789001 152.069336 0.337 153.062683 0.237 153.069992 37.262001 153.077316 0.291 155.028488 0.236 155.049194 0.254 155.060471 1.696 161.039185 0.15 162.973892 5.69 163.054398 0.096 167.02887 0.643 167.034256 0.24 167.049347 0.61 168.057251 0.165 169.065033 4.507 170.015244 0.108 170.07283 0.112 171.023605 0.113 171.073914 0.409 171.080688 55.77 171.089478 0.406 171.115112 0.285 173.039215 1.675 173.5233 0.273 173.525665 0.24 173.530624 0.202 174.046814 0.312 176.062271 0.131 179.049332 0.109 179.060638 0.72 180.984573 4.523 181.044525 0.372 183.023651 0.363 185.992844 0.25 189.070129 0.122 191.0858 0.095 195.044357 0.459 197.059982 0.591 199.018509 1.575 200.0625 0.196 201.070068 0.274 202.078079 8.399 203.085876 0.342 213.070404 0.2 215.086044 3.337 216.093903 1.372 217.101807 2.767 219.080826 0.25 222.046921 0.15 223.039719 0.71 223.05455 0.117 224.062531 0.813 225.070251 0.461 226.065231 0.149 226.078201 20.295 227.086121 6.753 228.094025 2.812 229.011856 1.065 229.101837 0.706 230.073288 0.486 231.081497 0.394 233.041229 0.214 233.060104 0.121 235.054596 0.276 236.062851 0.167 237.070297 0.752 238.078354 0.097 239.086044 0.434 240.987717 3.258 241.011902 2.112 242.073135 0.172 243.080902 0.345 244.089096 1.207 245.096649 2.134 254.073074 0.72 255.048904 0.219 255.080978 14.773 256.088959 0.502 257.096558 0.738 258.067932 0.099 259.022186 1.758 259.076111 0.128 266.07309 0.292 271.075958 0.682 272.08374 0.097 273.091797 7.837 282.067993 0.295 283.07608 14.122 284.083954 4.086 299.070953 0.286 300.078949 1.058 301.086334 42.418999 301.166809 0.323 319.025421 2.732 319.096558 0.647 END IONS BEGIN IONS TITLE=CCMSLIB00010151219 PEPMASS=319.096 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=MCE-DRUG NAME=Fendizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1 INCHI=InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) INCHIAUX=PKHPZNKXOBWFCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151219 SCANS=21495 56.964741 1.125 61.010555 3.925 65.038452 6.868 77.038574 0.548 84.959572 16.177 91.054131 2.526 93.033371 3.025 95.049026 3.032 97.007431 1.139 102.970192 2.744 105.033424 10.588 105.045441 0.55 111.04406 2.944 115.054161 1.498 120.980972 0.715 121.028404 17.000999 121.039391 3.633 128.062225 0.575 133.028503 5.068 134.978943 0.384 139.054245 1.045 149.023468 100.0 149.045914 0.665 149.051437 0.858 152.062195 9.014 153.069977 10.835 162.973923 9.891 167.02887 1.118 167.034256 0.417 167.049377 1.061 169.065155 1.059 171.080688 61.990002 171.115112 0.495 173.039215 2.911 173.530624 0.352 180.984589 7.862 181.044525 0.647 183.023727 0.63 195.044388 0.797 197.060165 0.618 199.018539 2.738 202.078186 9.516 203.085907 0.462 215.086227 2.865 216.09407 1.883 217.101959 4.81 223.040512 0.703 226.078476 18.334999 227.086273 11.739 228.094284 4.419 229.01207 1.852 229.102051 1.192 230.073364 0.845 231.081863 0.685 233.041229 0.372 239.086319 0.754 240.987717 5.663 241.011902 3.671 244.089523 2.079 245.096939 2.391 254.073227 0.978 255.048904 0.381 255.081299 20.767 256.089844 0.687 257.096619 0.609 259.022186 3.055 271.076019 0.902 273.092072 9.644 282.067719 0.486 283.076508 15.662 284.084442 5.114 299.071136 0.468 300.079498 1.111 301.086334 73.735001 301.166809 0.562 319.025421 4.749 319.096558 1.125 END IONS BEGIN IONS TITLE=CCMSLIB00010151220 PEPMASS=319.096 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=MCE-DRUG NAME=Fendizoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1 INCHI=InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) INCHIAUX=PKHPZNKXOBWFCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151220 SCANS=21496 56.964741 2.407 61.010555 8.399 65.038452 14.696 77.038574 1.174 84.959572 34.617001 91.054131 5.405 93.033371 6.473 95.049026 6.489 97.007431 2.438 102.970192 5.872 105.033424 22.656 105.045441 1.176 111.04406 6.3 115.054161 3.205 120.980972 1.529 121.028404 36.380001 121.039391 7.773 128.062225 1.229 133.028488 10.845 134.978943 0.823 139.054245 2.237 149.023438 100.0 152.062195 19.290001 153.069977 23.184999 162.973969 1.503 167.02887 2.393 167.049377 2.269 169.065155 2.267 171.080582 3.037 173.039215 6.23 180.984558 1.064 181.044525 1.384 183.023727 1.348 195.044388 1.706 197.060165 1.323 199.018555 5.86 202.078186 20.363001 203.085907 0.989 215.086227 6.131 216.09407 4.028 217.101959 10.294 223.040512 1.505 226.078476 39.233002 227.086273 25.120001 228.094284 9.456 229.01207 3.963 229.102051 2.551 230.073364 1.808 231.081863 1.466 233.041229 0.797 239.086319 1.613 244.089523 4.45 245.096939 5.116 254.073227 2.094 255.048904 0.816 255.081299 44.438999 256.089844 1.471 257.096619 1.302 271.076019 1.931 273.092133 20.636999 282.067719 1.039 283.076569 33.514999 284.084442 10.943 299.071136 1.0 300.079498 2.378 301.086975 2.488 END IONS BEGIN IONS TITLE=CCMSLIB00010151221 PEPMASS=319.096 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=MCE-DRUG NAME=Fendizoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1 INCHI=InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) INCHIAUX=PKHPZNKXOBWFCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151221 SCANS=21497 149.023499 100.0 149.045959 0.643 149.051483 0.901 153.069977 0.543 162.973969 7.412 167.034256 0.438 171.080719 65.119003 171.115112 0.52 173.530624 0.37 180.984619 5.575 199.019135 0.386 240.987869 5.948 241.012238 1.712 259.022369 1.845 301.086365 71.197998 319.025421 4.989 319.096558 1.182 END IONS BEGIN IONS TITLE=CCMSLIB00010151222 PEPMASS=319.096 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=MCE-DRUG NAME=Fendizoic acid (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1 INCHI=InChI=1S/C20H14O4/c21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-12,21H,(H,23,24) INCHIAUX=PKHPZNKXOBWFCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151222 SCANS=21498 133.028809 0.381 149.023438 100.0 149.045883 0.665 149.051392 0.791 153.069992 1.567 162.973892 9.891 171.080658 44.039001 180.984558 7.862 199.018265 0.893 240.987289 2.048 241.011749 3.671 259.022064 3.055 273.091003 0.446 283.075897 1.499 301.086273 73.735001 301.166809 0.562 319.025391 2.998 END IONS BEGIN IONS TITLE=CCMSLIB00010151223 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151223 SCANS=21499 41.038673 0.997 42.033924 0.254 50.015186 0.444 51.023006 4.04 56.049435 3.846 58.06501 5.069 62.015133 0.548 63.022968 4.189 65.038605 43.159 65.040634 0.209 72.080673 0.511 79.054253 0.308 84.080666 18.679001 84.086197 0.367 86.096252 69.667999 86.102142 1.203 86.105598 1.412 86.108368 0.721 89.038673 0.174 91.054184 100.0 91.056923 1.494 91.060257 1.0 91.064308 1.021 91.067284 0.473 95.049171 0.391 103.054321 0.151 105.069954 0.431 107.085594 0.209 112.07563 0.91 115.054329 0.258 117.057434 0.156 132.081116 0.312 133.088669 0.216 134.096527 1.919 144.080856 0.584 145.088715 0.718 148.075592 0.185 148.112228 1.418 149.713562 0.348 149.716934 0.656 160.112198 1.086 173.519806 0.393 173.52211 0.273 173.524811 0.384 173.527878 0.46 233.165421 26.783001 233.19252 0.315 325.183258 0.301 325.228302 25.969999 END IONS BEGIN IONS TITLE=CCMSLIB00010151224 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151224 SCANS=21500 56.04937 5.217 58.065006 6.876 65.038445 2.335 72.080612 0.694 84.080612 25.337 84.086197 0.497 86.096252 94.500999 86.102142 1.632 86.105598 1.915 86.108368 0.978 91.054062 100.0 91.060371 1.357 91.064308 1.385 91.067284 0.642 112.075584 1.235 132.081116 0.424 134.096634 0.802 148.11232 1.077 160.112137 0.414 173.519806 0.533 173.527878 0.623 233.165543 36.330002 233.19252 0.428 325.183258 0.408 325.228302 35.226002 END IONS BEGIN IONS TITLE=CCMSLIB00010151225 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151225 SCANS=21501 56.04937 5.217 58.065018 6.876 65.038445 2.335 72.080627 0.694 84.080643 25.337 84.086197 0.497 86.096275 50.842999 86.10228 0.666 86.105637 0.679 91.054085 100.0 91.060211 1.357 91.064407 1.385 91.067169 0.405 112.075623 0.709 132.081116 0.424 134.096634 0.802 148.11232 1.077 173.527878 0.623 233.166641 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010151226 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151226 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151226 SCANS=21502 58.06493 1.391 72.080589 0.449 84.080521 12.675 86.096146 100.0 86.102608 1.727 86.105591 2.027 86.108368 1.035 91.05397 61.674 91.060982 0.991 91.064186 1.172 91.06736 0.679 112.075562 1.306 160.112137 0.438 233.165466 38.444 325.228729 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010151227 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151227 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151227 SCANS=21503 84.08075 2.655 86.096382 100.0 86.101501 1.82 86.105591 0.771 91.054207 29.684999 91.059479 0.543 173.519806 0.741 233.165588 49.021999 233.19252 0.595 325.183258 0.568 325.228271 48.984001 END IONS BEGIN IONS TITLE=CCMSLIB00010151228 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151228 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151228 SCANS=21504 56.049389 5.217 58.065037 6.876 65.038452 2.335 72.080589 0.694 84.080673 25.337 84.086197 0.497 86.096298 50.842999 86.102005 0.666 86.105637 0.679 91.054115 100.0 91.060081 1.357 91.064407 1.385 112.075623 0.709 132.081116 0.424 134.096634 0.802 148.112228 1.077 173.527878 0.623 233.166641 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010151229 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151229 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151229 SCANS=21505 58.064949 1.391 72.080589 0.449 84.080536 12.675 86.096161 100.0 86.102654 1.727 86.105606 2.027 86.108368 1.035 91.053986 61.674 91.060982 0.991 91.064186 1.172 91.06736 0.679 112.075584 1.306 160.112137 0.438 233.165497 38.444 325.228516 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010151230 PEPMASS=325.227 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=MCE-DRUG NAME=Denatonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 INCHI=InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 INCHIAUX=ZFQMTVNLDNXRNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151230 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151230 SCANS=21506 84.080818 2.655 86.096458 100.0 86.101135 1.82 91.054283 29.684999 91.059479 0.543 173.519058 0.546 233.165634 49.021999 325.22821 48.984001 END IONS BEGIN IONS TITLE=CCMSLIB00010151231 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151231 SCANS=21507 42.033878 0.537 43.029106 20.174999 46.968391 0.488 48.98402 2.791 50.01516 3.058 51.022968 4.107 53.002243 3.265 53.038658 0.764 58.039867 1.245 59.047726 3.428 61.979248 0.636 62.015121 0.902 63.022945 7.73 64.018219 1.879 64.030731 0.45 65.026085 0.375 65.038597 4.581 66.04641 2.016 72.983955 6.553 73.97921 0.294 74.015091 10.46 74.999611 1.284 75.022926 62.747002 75.02549 0.731 76.030754 1.546 77.038536 1.369 79.01783 0.299 79.020927 0.684 84.983955 5.01 85.050781 10.066 86.999573 1.579 87.022949 0.398 88.018196 1.835 89.026031 1.047 89.038567 16.959999 90.03376 1.314 90.046402 6.551 91.054207 7.034 92.049492 0.362 93.033463 3.424 93.05732 2.672 94.041321 7.532 95.049141 10.027 96.983994 2.049 97.979225 0.981 98.999619 8.86 100.018219 12.939 102.033806 0.415 104.049507 0.645 105.044762 1.163 105.057434 0.279 106.028732 1.971 108.9841 0.585 110.999626 5.425 111.04406 4.844 112.007439 0.303 113.015259 7.347 113.038483 0.277 115.029114 4.116 115.054237 0.547 116.036942 10.411 116.050087 0.591 116.05751 0.303 117.057259 1.106 118.028801 2.949 118.052361 0.797 119.06044 1.072 120.044403 0.973 120.068253 1.014 121.039719 0.539 122.999634 0.326 123.994904 24.412001 124.007271 1.865 124.039299 0.292 125.015297 66.693001 125.01754 0.375 125.02063 0.532 126.01046 1.1 126.023163 0.596 128.026215 0.471 129.010193 37.396999 129.015793 0.388 130.04007 1.327 131.007324 0.372 131.06044 0.449 132.068192 0.728 133.039581 0.37 135.994965 1.672 137.002777 1.28 138.010574 77.449997 138.013809 0.327 138.016922 0.559 139.005814 30.747999 139.018219 4.029 139.054306 0.293 140.007675 0.863 140.026245 66.139 140.032608 0.576 140.057678 0.347 141.002701 0.36 142.005539 0.697 142.040039 1.794 143.047897 16.037001 149.715652 0.877 149.717972 0.488 150.010727 0.6 151.005875 17.688 151.018723 2.122 152.013733 0.35 153.021576 4.207 154.005508 1.506 155.029419 0.595 155.037125 100.0 155.044464 0.536 160.050598 0.533 162.046494 0.485 163.005737 0.606 163.050293 0.276 163.054382 1.792 164.001205 4.425 164.057755 1.046 164.062164 0.842 165.061142 0.958 165.065643 0.431 165.070038 2.705 166.075165 0.964 167.080765 1.694 168.084793 1.058 169.016556 4.647 170.046555 0.383 173.520569 0.746 173.524414 0.788 178.00769 0.554 178.016891 91.171997 178.026001 0.664 179.024887 4.319 180.032684 18.723 188.049728 0.332 194.035385 0.913 195.022842 0.599 195.043564 14.704 196.032486 0.741 196.051453 6.402 197.040771 2.364 203.044174 1.14 204.047394 2.903 205.050735 2.168 256.263855 0.61 262.020172 0.578 263.026794 3.376 277.030212 1.599 288.022247 2.026 317.036194 6.419 334.062592 77.736 334.157318 0.702 END IONS BEGIN IONS TITLE=CCMSLIB00010151232 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151232 SCANS=21508 43.029037 17.302999 51.022831 1.468 58.039867 1.601 59.047726 4.41 75.022774 1.976 77.038376 0.772 79.020927 0.88 85.050781 12.949 86.999481 1.201 89.038399 2.52 90.033569 0.885 91.05407 1.108 93.033371 4.404 94.041229 1.132 95.048874 1.74 98.99955 1.366 106.028564 0.918 110.999565 3.176 111.044029 2.449 113.015205 5.354 115.029083 3.022 116.03688 1.699 116.050087 0.761 117.057198 1.423 118.052361 1.025 119.060486 0.747 123.994873 10.628 124.007233 2.4 125.015282 31.042 126.010406 1.416 129.010193 28.961 132.068161 0.936 138.01062 55.287998 139.005844 36.307999 139.018188 5.183 140.026291 39.57 142.039993 1.671 143.047897 13.464 150.010727 0.772 151.005951 15.911 151.018799 2.73 153.021576 5.413 155.037186 74.209999 163.005737 0.78 164.001328 1.875 166.075165 1.24 167.080765 2.179 168.084793 1.362 169.016754 2.193 173.520233 0.959 178.017029 49.793999 179.024918 5.556 180.0327 24.084999 194.035385 1.175 195.022842 0.771 195.043564 18.915001 196.032486 0.953 196.051453 8.236 197.040771 3.042 203.044174 1.467 204.047394 3.734 205.050735 2.789 256.263855 0.785 262.020172 0.744 263.026794 4.344 277.030212 2.057 288.022247 2.607 317.036194 8.258 334.062592 100.0 334.157318 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010151233 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151233 SCANS=21509 43.029015 31.462999 51.022831 2.67 58.039783 2.912 59.047634 8.018 75.022774 3.594 77.038376 1.403 79.020935 1.32 85.050713 23.547001 86.999481 2.184 89.038399 4.582 90.033569 1.609 91.05407 2.015 93.033371 8.008 94.041229 2.059 95.048874 3.164 98.99955 2.483 106.028564 1.669 110.999565 5.776 111.044029 4.453 113.015205 9.735 115.029083 5.495 116.03688 3.089 116.050087 1.383 117.057198 2.587 118.052361 1.864 119.060486 1.358 123.994873 19.325001 124.007233 4.364 125.015251 42.028 126.010406 2.574 129.010193 52.661999 132.068161 1.702 138.010605 100.0 139.005844 66.022003 139.018188 9.424 140.026306 29.639999 142.039993 3.039 143.047867 24.483 151.00592 28.933001 151.018799 4.964 153.0215 9.842 155.037201 44.269001 163.005737 1.418 164.001328 3.409 166.075165 2.256 167.080765 3.962 168.084793 2.476 169.016754 3.989 178.017166 17.278 179.024933 2.309 180.032913 7.494 195.043701 17.018999 197.040909 2.322 262.020172 1.352 END IONS BEGIN IONS TITLE=CCMSLIB00010151234 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151234 SCANS=21510 43.029186 3.817 58.040012 1.269 59.047844 4.86 79.020874 1.185 85.050896 9.653 125.015335 41.830002 129.010513 1.157 138.010666 74.501999 139.005859 1.473 140.026337 53.320999 143.048065 2.772 150.010727 1.04 151.006104 3.416 153.021698 5.515 155.037216 100.0 173.520233 1.293 178.017044 67.098999 179.024948 7.486 180.03273 32.455002 194.035385 1.583 195.022842 1.039 195.043594 25.489 196.032486 1.284 196.051498 10.944 197.040756 4.099 203.044266 1.701 204.047501 4.302 205.050766 3.658 256.263855 1.057 263.026794 5.853 277.030365 1.556 288.022247 3.407 317.036346 5.148 334.063049 23.007 END IONS BEGIN IONS TITLE=CCMSLIB00010151235 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151235 SCANS=21511 59.047691 1.163 79.020981 0.863 85.050789 1.586 125.015244 23.362 138.010544 14.065 140.026199 27.566999 153.02153 1.803 155.037109 43.047001 178.016891 17.872 179.024765 1.225 180.032578 12.99 195.043427 14.713 196.051392 8.236 197.04071 1.872 203.044083 1.467 204.047302 3.734 205.050705 2.789 263.026825 3.268 277.030121 2.057 288.022247 2.607 317.036133 8.258 334.062531 100.0 334.157318 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010151236 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151236 SCANS=21512 43.029011 31.462999 51.022831 2.67 58.039783 2.912 59.047638 8.018 75.022774 3.594 77.038376 1.403 85.050713 23.547001 86.999481 2.184 89.038399 4.582 90.033569 1.609 91.05407 2.015 93.033371 8.008 94.041229 2.059 95.048874 3.164 98.99955 2.483 106.028564 1.669 110.999603 5.776 111.044029 4.453 113.015175 9.735 115.029083 5.495 116.03688 3.089 116.050087 1.383 117.057198 2.587 118.052361 1.864 119.060486 1.358 123.994881 19.325001 124.007233 4.364 125.015259 42.028 126.010406 2.574 129.010193 52.661999 132.068161 1.702 138.010605 100.0 139.005844 66.022003 139.018188 9.424 140.026306 29.639999 142.039993 3.039 143.047897 24.483 151.005936 28.933001 151.018799 4.964 153.0215 9.842 155.037216 44.269001 163.005737 1.418 164.001328 3.409 166.075165 2.256 167.080765 3.962 168.084793 2.476 169.016754 3.989 178.017212 17.278 179.024933 2.309 180.032913 7.494 195.043747 17.018999 197.040909 2.322 262.020172 1.352 END IONS BEGIN IONS TITLE=CCMSLIB00010151237 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151237 SCANS=21513 43.029186 3.817 58.040012 1.269 59.047844 4.86 85.050896 9.653 125.015358 41.830002 129.010513 1.157 138.010696 74.501999 139.005859 1.473 140.026367 53.320999 143.048065 2.772 150.010727 1.04 151.006104 3.416 153.021698 5.515 155.037231 100.0 178.017059 67.098999 179.024948 7.486 180.032745 32.455002 194.035385 1.583 195.022842 1.039 195.043579 25.489 196.032486 1.284 196.051544 10.944 197.040756 4.099 203.044266 1.701 204.047501 4.302 205.050766 3.658 263.026794 5.853 277.030365 1.556 288.022247 3.407 317.036346 5.148 334.062927 23.007 END IONS BEGIN IONS TITLE=CCMSLIB00010151238 PEPMASS=334.062 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=MCE-DRUG NAME=Robenidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 INCHI=InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ INCHIAUX=MOOFYEJFXBSZGE-LQGKIZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151238 SCANS=21514 59.047691 1.163 85.050789 1.586 125.015244 23.362 138.01059 14.065 140.02623 27.566999 153.02153 1.803 155.037125 43.047001 178.016891 17.872 179.024765 1.225 180.032547 12.99 195.043427 14.713 196.051392 8.236 197.04071 1.872 203.044083 1.467 204.047302 3.734 205.050705 2.789 263.026825 3.268 277.030121 2.057 288.022247 2.607 317.036133 8.258 334.062469 100.0 334.157318 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010151239 PEPMASS=425.243 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=MCE-DRUG NAME=Alvimopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 INCHIAUX=UPNUIXSCZBYVBB-JVFUWBCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151239 SCANS=21515 41.026119 0.115 41.038704 0.258 42.033958 6.482 43.017963 0.071 43.04179 0.042 43.054325 0.095 44.049576 2.155 47.248035 0.103 47.250572 0.082 50.015175 0.178 51.022999 5.571 53.038651 1.129 54.536652 0.081 54.539158 0.232 55.01791 1.797 55.054298 2.528 56.049534 1.87 57.057446 0.036 57.069992 0.168 58.065155 14.126 58.069958 0.133 63.022972 0.329 65.038643 0.092 67.041725 0.048 67.054298 0.555 68.049522 0.213 69.069901 0.503 70.065147 4.036 71.073051 0.088 72.080887 0.108 77.038612 2.995 78.046417 0.129 79.054283 3.354 80.049492 0.492 81.033508 0.26 81.05732 0.457 81.069916 0.86 82.065155 1.17 83.07309 0.044 83.085533 0.621 84.080811 1.158 89.038635 0.122 91.054344 4.133 93.07 0.942 94.06517 0.251 95.049194 8.957 95.051918 0.116 95.085648 0.322 96.080795 4.966 97.088753 0.149 98.096581 0.181 102.046425 0.053 103.054359 1.191 104.06218 0.039 105.044777 1.516 105.070023 3.675 107.045494 0.18 107.049194 27.365999 107.053154 0.246 107.056656 0.164 107.062111 0.12 110.096489 0.612 111.10437 0.117 112.112099 4.48 115.054337 0.378 116.062256 0.073 117.07003 0.462 119.049316 0.429 119.085693 1.629 121.064911 2.311 122.060135 0.042 128.062256 0.39 129.070053 0.306 130.077805 0.036 131.049332 0.436 131.085724 0.099 132.057144 1.535 133.052475 0.048 133.064926 3.515 133.101334 0.181 134.060272 0.089 135.080643 0.322 136.075729 0.54 141.070099 0.098 142.078079 0.057 143.060654 0.039 143.085724 0.046 144.057098 0.113 145.064972 1.285 145.101501 0.042 146.060226 0.048 146.07283 0.674 147.080627 3.222 148.075943 0.148 149.096359 0.041 149.713791 0.114 149.717087 0.118 149.720734 0.039 150.091507 0.185 155.060669 0.103 158.07283 0.073 159.080643 0.468 160.075958 0.065 160.08844 0.178 161.096298 2.068 162.091537 0.174 173.096313 0.069 173.517731 0.103 173.521469 0.07 173.523834 0.121 173.525909 0.104 173.53064 0.088 174.091705 0.069 175.099548 0.055 175.112152 0.172 176.107315 0.374 187.112167 0.075 188.107422 0.104 190.123169 0.093 202.123077 0.04 218.090668 0.105 218.104584 0.4 218.114532 0.233 218.117203 0.071 218.124268 0.06 218.127594 0.066 218.134445 0.191 218.138779 0.15 218.141632 0.745 218.144379 0.411 218.154358 100.0 218.164124 0.543 218.166656 0.434 218.170746 0.341 218.177719 0.112 218.187866 0.081 218.194107 0.343 218.204208 0.382 218.21814 0.146 219.157013 0.123 425.24411 4.984 END IONS BEGIN IONS TITLE=CCMSLIB00010151240 PEPMASS=425.243 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=MCE-DRUG NAME=Alvimopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 INCHIAUX=UPNUIXSCZBYVBB-JVFUWBCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151240 SCANS=21516 42.033783 0.486 44.049377 0.994 47.248035 0.195 47.250572 0.155 54.536652 0.154 54.539902 0.235 55.054085 0.9 56.049286 0.965 58.064934 10.008 58.069958 0.251 69.069572 0.215 70.064873 2.376 81.069649 0.388 82.06488 0.617 83.085274 0.605 84.080566 0.707 96.080544 3.374 107.048958 16.038 107.056839 0.31 107.062111 0.227 110.096313 0.669 112.111893 6.139 117.07 0.257 121.064659 0.871 133.064713 1.682 135.080612 0.175 136.075577 1.023 145.064758 0.352 147.08049 1.346 150.09137 0.162 159.080475 0.386 161.096191 1.88 162.091263 0.211 173.517731 0.195 173.523834 0.229 173.53064 0.167 175.112274 0.279 176.107285 0.663 218.090668 0.199 218.104584 0.757 218.114532 0.44 218.154388 100.0 218.194016 0.649 218.204208 0.723 218.21814 0.276 219.156067 0.161 425.24411 9.435 END IONS BEGIN IONS TITLE=CCMSLIB00010151241 PEPMASS=425.243 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=MCE-DRUG NAME=Alvimopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 INCHIAUX=UPNUIXSCZBYVBB-JVFUWBCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151241 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151241 SCANS=21517 42.033783 0.842 44.04937 1.724 55.054085 1.56 56.049286 1.674 58.064938 17.35 58.069958 0.435 69.069572 0.373 70.06488 4.12 81.069649 0.672 82.06488 1.069 83.085274 1.049 84.080566 1.226 96.080551 5.85 107.048958 27.804001 107.056839 0.538 107.062111 0.394 110.09626 1.159 112.111908 10.642 117.07 0.446 121.064659 1.51 133.064728 2.917 135.080612 0.304 136.075531 1.773 145.064758 0.611 147.08049 2.333 150.09137 0.281 159.080475 0.67 161.096146 3.26 162.091263 0.366 173.53064 0.29 175.112274 0.484 176.107346 1.15 218.10495 0.631 218.114868 0.595 218.154495 100.0 218.19429 0.525 218.204544 0.775 END IONS BEGIN IONS TITLE=CCMSLIB00010151242 PEPMASS=425.243 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=MCE-DRUG NAME=Alvimopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 INCHIAUX=UPNUIXSCZBYVBB-JVFUWBCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151242 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151242 SCANS=21518 47.248035 0.965 47.250572 0.768 173.523834 1.131 218.154465 100.0 425.24411 46.706001 END IONS BEGIN IONS TITLE=CCMSLIB00010151243 PEPMASS=425.243 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=MCE-DRUG NAME=Alvimopan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 INCHIAUX=UPNUIXSCZBYVBB-JVFUWBCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151243 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151243 SCANS=21519 44.049404 0.207 54.536652 0.154 54.539902 0.235 58.064915 2.439 70.06485 0.42 96.08049 0.588 107.04895 2.998 110.096558 0.149 112.111839 2.287 133.064636 0.19 136.075684 0.378 161.096375 0.411 173.517731 0.195 176.107132 0.268 218.090668 0.199 218.104401 0.757 218.114258 0.44 218.154312 100.0 218.193878 0.649 218.20401 0.723 218.21814 0.276 219.156067 0.161 END IONS BEGIN IONS TITLE=CCMSLIB00010151244 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151244 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151244 SCANS=21520 41.038677 5.5 42.033936 2.178 43.041763 0.458 43.054325 0.466 44.049568 11.71 56.049572 0.352 57.069927 16.594 58.065155 100.0 58.067913 0.57 70.06514 1.784 72.080772 2.494 86.096436 12.787 98.015137 0.251 100.112076 44.563 100.11483 0.573 100.118889 0.425 112.112022 0.977 114.127785 33.949001 114.132401 0.257 115.054291 0.485 128.143433 15.51 142.159134 18.243 149.701584 0.344 149.708862 0.462 149.711624 0.435 149.715408 1.874 149.718506 0.58 149.722321 0.534 149.725174 0.234 149.731308 0.277 150.046509 0.514 152.061996 0.373 161.059601 0.553 170.190552 49.741001 173.517975 0.984 173.521057 0.954 173.524612 1.133 176.062424 0.586 215.094528 0.493 294.081268 1.134 435.266785 0.883 557.307556 2.207 END IONS BEGIN IONS TITLE=CCMSLIB00010151245 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151245 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151245 SCANS=21521 44.049381 1.051 57.069763 2.963 58.065014 78.566002 58.068363 1.851 72.080673 1.625 86.096298 5.173 100.111946 100.0 100.118889 1.382 112.111824 1.744 114.127731 9.266 128.143387 4.612 142.159119 32.821999 161.059601 1.799 170.190628 14.664 173.517975 3.2 173.52037 3.102 173.524124 3.683 215.094528 1.603 294.081268 3.685 435.266785 2.872 557.307556 7.173 END IONS BEGIN IONS TITLE=CCMSLIB00010151246 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151246 SCANS=21522 44.049381 1.073 57.069763 3.025 58.065006 80.199997 58.068363 1.89 72.080681 1.659 86.096329 5.281 100.111938 100.0 114.127716 9.459 128.143356 3.483 142.159134 19.098 161.059601 1.836 170.19046 3.391 173.518219 3.266 173.522705 3.47 215.094528 1.636 END IONS BEGIN IONS TITLE=CCMSLIB00010151247 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151247 SCANS=21523 173.517578 27.660999 173.524216 51.341 557.307251 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151248 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151248 SCANS=21524 58.065025 25.705 72.080658 1.263 86.096252 3.363 100.111954 100.0 100.118889 1.382 112.111824 1.744 114.127754 7.522 128.143402 4.612 142.159119 32.821999 170.190659 14.664 173.52037 3.102 173.525543 3.197 294.081268 3.685 435.266785 2.872 557.308899 1.584 END IONS BEGIN IONS TITLE=CCMSLIB00010151249 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151249 SCANS=21525 44.049381 3.843 58.065014 77.845001 86.096458 5.666 100.111961 100.0 114.127724 6.356 142.159164 16.688999 173.522705 12.428 END IONS BEGIN IONS TITLE=CCMSLIB00010151251 PEPMASS=557.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Dronedarone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151251 SCANS=21527 58.065014 25.659 100.111938 100.0 114.127785 10.374 142.159103 28.496 170.19075 11.405 173.525543 10.755 END IONS BEGIN IONS TITLE=CCMSLIB00010151252 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151252 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151252 SCANS=21528 40.91544 1.016 40.917664 0.82 44.049507 1.909 55.054253 0.16 56.049465 1.909 58.065052 0.165 67.05426 0.523 70.065071 0.47 71.060356 0.554 72.080635 4.421 74.291801 0.167 74.295364 0.172 79.05423 0.623 81.069901 0.735 86.096268 0.453 91.054291 0.404 93.069946 0.138 95.049217 0.138 96.080612 0.29 97.076126 0.127 98.096321 9.334 105.069977 0.254 107.029129 0.116 109.044853 1.391 115.054352 0.126 117.069923 0.109 121.044785 0.112 123.060669 0.114 130.065231 0.159 131.029205 0.137 131.085648 0.195 132.080688 0.139 133.044846 0.809 135.06044 0.309 138.046463 0.103 139.05426 0.168 144.037079 0.307 146.052673 1.562 147.060516 0.388 147.091614 0.089 148.055756 0.149 149.700851 0.117 149.703735 0.112 149.708588 0.223 149.711182 0.181 149.713699 0.453 149.716553 0.505 149.719009 0.194 149.722183 0.19 149.726868 0.148 149.731216 0.123 150.046402 0.098 157.044876 0.48 158.040131 0.32 158.052689 0.18 159.060516 3.79 159.091766 0.099 161.038895 0.114 163.054337 0.263 164.049637 0.16 164.062286 0.101 165.070023 0.34 166.065216 0.462 168.037216 0.177 169.065125 0.139 170.052734 0.483 171.048035 1.683 171.060608 0.829 172.055908 0.373 173.076294 0.305 173.107544 0.242 173.516205 0.193 173.519226 0.263 173.523056 0.281 173.525589 0.274 174.071609 0.277 175.079376 0.119 181.044708 0.11 183.060669 0.615 184.055908 0.682 185.063705 1.547 185.076431 0.599 186.071487 1.054 187.055328 0.268 187.079254 0.094 188.087158 0.163 190.065323 0.222 194.052719 0.098 196.055847 0.209 196.068451 0.229 197.076508 0.107 198.07135 0.426 198.08403 0.092 199.09198 0.385 200.087219 0.379 202.06633 0.169 202.090012 0.102 202.102768 0.12 204.082153 0.339 208.055923 0.159 209.06366 0.136 209.076385 0.34 210.071777 0.098 211.066879 0.114 211.079483 0.274 212.074661 0.089 212.087402 0.508 213.082565 0.124 213.095062 0.116 213.107422 0.09 215.098297 0.272 221.076431 0.187 222.071564 0.133 222.083984 0.305 223.067001 0.182 224.074631 0.155 224.087418 0.312 225.082535 0.13 225.09523 0.192 226.090363 0.19 226.103653 0.327 227.091461 0.113 227.098206 11.579 227.122482 0.291 228.106049 6.795 229.113861 11.977 234.071701 0.094 235.079315 0.174 236.074539 0.109 236.08725 0.118 237.08252 0.501 237.10788 0.182 238.090317 0.176 238.102982 0.185 239.098206 0.67 239.11087 0.118 240.105911 0.144 241.113876 5.975 242.122742 0.203 243.129196 0.288 252.117935 0.105 253.113754 4.728 254.121643 0.198 254.129456 0.403 254.134247 0.175 255.129486 4.183 257.144989 0.121 267.129486 1.644 269.145844 0.318 271.161499 1.341 279.129333 0.139 281.145325 0.253 283.16153 1.535 295.161316 0.741 297.076263 0.22 297.098145 0.873 297.114349 0.904 297.150452 0.145 297.156677 0.328 297.160492 0.264 297.176636 100.0 297.19223 0.217 297.196442 0.399 297.239807 0.313 297.256195 0.586 297.278809 0.222 323.192444 3.619 325.207916 1.747 368.141113 0.368 368.16217 0.275 368.250092 52.196999 368.337067 0.273 368.358398 0.376 END IONS BEGIN IONS TITLE=CCMSLIB00010151253 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151253 SCANS=21529 40.91544 1.016 40.917664 0.82 44.049492 1.909 55.054184 0.16 56.049431 1.909 58.065052 0.165 67.054214 0.326 70.065048 0.47 71.060303 0.554 72.080635 4.421 74.291801 0.167 74.296021 0.172 79.054085 0.218 81.069824 0.281 86.096268 0.453 91.054329 0.158 96.080612 0.29 98.096298 9.334 109.044823 0.657 159.060623 0.315 172.05603 0.248 173.516205 0.193 173.519226 0.263 173.525467 0.253 185.076599 0.418 186.07132 0.188 198.070908 0.233 200.087357 0.205 209.076248 0.281 212.087906 0.166 215.098358 0.241 222.083694 0.224 226.104599 0.215 227.098297 5.474 227.122116 0.291 228.10614 6.795 229.113953 11.566 237.108078 0.182 241.114059 2.817 242.122742 0.203 243.128891 0.245 253.113846 2.411 254.129456 0.403 255.129623 2.857 267.129425 0.889 269.146576 0.312 271.161499 1.341 281.145447 0.253 283.16153 1.535 295.161407 0.741 297.076263 0.22 297.098145 0.873 297.114349 0.904 297.176788 100.0 297.239807 0.313 297.256195 0.586 297.278809 0.222 323.192688 3.619 325.208069 1.747 368.141113 0.368 368.16217 0.275 368.250092 52.196999 368.337067 0.273 368.358398 0.376 END IONS BEGIN IONS TITLE=CCMSLIB00010151254 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151254 SCANS=21530 44.049511 2.797 55.054184 0.235 56.049461 2.798 58.065052 0.241 67.054214 0.478 70.065048 0.689 71.060303 0.812 72.080681 6.478 74.291801 0.245 74.295815 0.222 79.054085 0.319 81.069824 0.411 86.096313 0.664 91.054329 0.231 96.080612 0.425 98.096344 9.876 109.044823 0.963 159.060623 0.462 172.05603 0.363 173.519226 0.386 185.076599 0.613 186.07132 0.275 198.070908 0.341 200.087357 0.3 209.076248 0.411 212.087906 0.243 215.098358 0.353 222.083694 0.328 226.104599 0.314 227.098206 8.021 227.122116 0.427 228.10611 9.956 229.113907 16.948 237.108078 0.267 241.114059 4.128 242.122742 0.298 243.128891 0.359 253.113846 3.533 254.129456 0.59 255.129486 4.186 267.129425 1.303 269.146576 0.458 271.161346 1.379 281.145447 0.371 283.161224 2.249 295.161102 1.086 297.098267 0.669 297.113464 0.6 297.176514 100.0 297.239807 0.459 297.25592 0.716 323.19223 4.62 325.207794 1.024 END IONS BEGIN IONS TITLE=CCMSLIB00010151255 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151255 SCANS=21531 40.91544 1.946 40.917664 1.571 98.096313 0.985 173.525467 0.485 297.176727 25.106001 368.141113 0.706 368.16217 0.527 368.250061 100.0 368.337067 0.523 368.358398 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010151256 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151256 SCANS=21532 44.049412 0.47 56.049377 0.978 72.080574 2.897 74.296204 0.172 86.096199 0.342 98.096268 9.334 173.516205 0.193 227.099289 0.435 228.106369 0.932 229.114304 1.633 255.131241 0.225 271.161621 1.341 283.16214 0.829 295.161896 0.477 297.076263 0.22 297.098083 0.873 297.114746 0.904 297.177002 100.0 297.256439 0.586 297.278809 0.222 323.193085 3.619 325.208191 1.747 368.250763 2.081 END IONS BEGIN IONS TITLE=CCMSLIB00010151257 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151257 SCANS=21533 44.049255 2.813 56.049278 3.629 72.080444 5.271 98.095985 10.792 227.097824 6.776 228.10582 10.314 229.113449 18.114 241.113953 3.883 253.113968 4.53 255.12912 4.694 283.161011 2.396 297.176422 100.0 323.192291 4.068 END IONS BEGIN IONS TITLE=CCMSLIB00010151258 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151258 SCANS=21534 40.917603 1.837 297.177124 23.374001 368.250854 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151259 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Blonanserin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151259 SCANS=21535 72.080421 1.699 98.096039 5.981 229.114349 1.26 271.16095 1.071 297.176422 100.0 323.191711 3.588 325.206329 1.538 368.249756 1.997 END IONS BEGIN IONS TITLE=CCMSLIB00010151260 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151260 SCANS=21536 40.804108 1.179 41.038696 0.473 42.033913 0.642 42.804585 0.643 44.049511 1.328 46.065166 0.524 50.015163 0.878 51.022995 1.956 52.030819 0.296 53.038639 0.604 55.054272 2.146 56.04948 2.234 57.057323 0.431 57.069885 2.973 58.065102 3.936 62.015171 0.416 63.022949 12.88 65.038597 14.49 67.054222 0.684 68.049484 0.922 69.069885 0.471 70.065071 4.74 71.072838 0.906 72.080711 17.033001 74.015091 1.409 75.022942 1.649 76.030746 1.161 77.038589 2.444 78.046432 0.974 82.065117 5.678 84.080757 5.776 85.088562 1.388 86.015114 0.304 86.09642 0.908 87.022934 1.239 89.038582 19.504999 90.046463 0.56 91.054245 42.055 91.056854 0.699 92.062065 0.419 95.049179 8.47 95.051788 0.22 96.08078 9.843 97.088608 2.353 97.101334 0.431 98.015129 0.452 98.096428 14.318 99.104317 0.737 100.030884 0.301 100.112099 0.338 101.038582 0.271 102.046432 1.939 103.054253 1.076 104.049545 0.224 104.06208 0.305 105.044792 1.313 106.065117 4.458 110.096443 3.77 111.104279 3.3 112.112099 10.952 114.046394 0.515 115.049477 0.429 115.051872 0.308 115.05426 74.547997 115.056274 0.6 115.058708 0.62 116.049515 0.97 116.062096 5.397 117.057365 1.208 117.069901 69.744003 117.072258 0.816 117.07473 0.557 117.077927 0.892 118.065109 2.544 118.077858 0.62 119.049202 1.149 119.073006 15.719 120.080856 1.337 124.112053 0.279 125.119934 0.58 126.046448 7.119 126.127762 6.63 127.054291 7.471 128.049606 0.501 128.062119 1.342 129.044739 0.612 129.057358 0.505 130.065216 2.828 131.073029 1.093 132.080841 0.374 133.088806 0.504 140.143448 1.9 142.065155 0.717 142.159485 0.661 143.073044 15.174 144.074051 0.431 144.080856 100.0 144.083405 1.685 144.087524 0.827 144.107254 0.619 144.174744 5.336 145.064896 19.181 145.076035 0.325 145.088715 5.298 146.096542 6.687 148.112122 2.176 149.708725 0.615 149.712555 0.894 149.715912 1.994 149.718887 0.529 149.722412 0.699 149.729523 0.476 152.143372 0.37 154.159103 54.243999 155.060501 5.93 156.174805 6.753 168.174911 3.487 173.517456 0.647 173.520203 0.928 173.522888 0.999 173.52597 0.858 173.529617 0.766 173.534439 0.627 175.123062 0.473 182.190659 21.287001 184.04303 0.644 196.205933 0.335 198.058517 0.856 203.154709 10.476 204.162613 0.42 217.170441 0.857 224.074402 20.226 231.186172 2.583 269.132324 1.788 273.232941 1.246 283.148163 1.532 288.256805 1.463 367.200043 0.796 367.214172 0.386 367.24173 57.000999 367.268524 0.321 385.253357 25.747999 END IONS BEGIN IONS TITLE=CCMSLIB00010151261 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151261 SCANS=21537 40.803421 1.034 40.805614 1.032 42.804585 0.643 44.04937 0.844 56.049347 1.041 57.069752 2.191 58.06496 3.186 70.064896 1.917 71.072624 0.756 72.080605 17.047001 84.080643 3.025 85.088455 1.053 86.096352 0.695 91.054047 1.105 98.096313 6.323 106.065018 3.569 112.112022 6.592 115.054222 3.97 117.069824 69.803001 117.077927 0.893 118.064957 2.546 118.077942 0.62 119.072945 10.828 120.080849 0.748 126.127708 3.582 127.054222 1.228 128.062057 0.899 130.065247 2.696 140.143387 1.313 142.15976 0.661 143.073074 12.436 144.080856 100.0 144.107254 0.619 144.174759 3.48 145.06488 9.665 145.088715 5.302 146.096558 4.663 148.111969 1.083 154.159073 23.972 155.060562 5.935 156.174835 6.723 168.174896 2.821 173.517456 0.647 173.520203 0.929 173.523071 0.965 173.529617 0.766 173.534439 0.627 182.19072 6.174 203.154846 3.613 224.074432 20.243999 231.186584 0.654 269.132385 1.762 283.148163 1.313 288.256927 1.464 367.200043 0.797 367.242096 54.665001 385.253357 25.77 END IONS BEGIN IONS TITLE=CCMSLIB00010151262 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151262 SCANS=21538 44.04937 0.844 56.049347 1.041 57.069752 2.191 58.06496 3.186 70.064896 1.917 71.072624 0.756 72.080574 17.047001 84.080643 3.025 85.088455 1.053 86.096352 0.695 91.054047 1.105 98.096313 6.323 106.065018 3.569 112.112022 6.592 115.054222 3.97 117.069817 69.803001 117.077927 0.893 118.064957 2.546 118.077942 0.62 119.072937 10.828 120.080849 0.748 126.127708 3.582 127.054222 1.228 128.062057 0.899 130.065247 2.696 140.143387 1.313 142.15976 0.661 143.073074 12.436 144.080872 100.0 144.107254 0.619 144.174789 0.799 145.06488 9.665 145.088608 4.417 146.096542 4.663 148.111969 1.083 154.159103 23.972 155.060562 5.935 156.174881 3.084 168.174896 2.821 173.517456 0.647 173.530502 0.766 173.534439 0.627 182.190872 6.098 203.154999 2.716 231.186584 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010151263 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151263 SCANS=21539 40.803478 1.624 72.080849 3.198 117.069977 3.754 119.072998 3.776 144.080841 100.0 144.174805 5.668 145.088776 8.636 146.09668 1.803 154.159042 21.072001 156.17482 10.95 173.520203 1.514 173.529129 1.205 182.190582 10.056 203.154724 5.884 224.074387 32.973 269.132385 2.87 283.148163 2.138 288.256927 2.385 367.241364 76.435997 385.251801 4.024 END IONS BEGIN IONS TITLE=CCMSLIB00010151264 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151264 SCANS=21540 40.803364 1.891 40.805614 1.889 42.804585 1.177 144.080902 15.165 144.174576 1.788 145.088913 1.209 154.158722 1.444 156.174835 2.286 173.523071 1.765 173.52919 1.294 224.074509 14.357 367.200043 1.457 367.242706 100.0 385.25351 47.140999 END IONS BEGIN IONS TITLE=CCMSLIB00010151265 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151265 SCANS=21541 44.04937 0.844 56.049347 1.041 57.069759 2.191 58.064949 3.186 70.064857 1.917 71.072624 0.756 72.080574 17.047001 84.080589 3.025 85.088455 1.053 86.096352 0.695 91.054047 1.105 98.096336 6.323 106.065033 3.569 112.11203 6.592 115.054222 3.97 117.069832 69.803001 117.077927 0.893 118.064995 2.546 118.077942 0.62 119.072952 10.828 120.080849 0.748 126.127678 3.582 127.054222 1.228 128.062057 0.899 130.065186 2.696 140.143387 1.313 142.15976 0.661 143.07309 12.436 144.080887 100.0 144.107254 0.619 144.174789 0.799 145.064911 9.665 145.088638 4.417 146.096573 4.663 148.111969 1.083 154.159149 23.972 155.060562 5.935 156.174866 3.084 168.174957 2.821 173.517456 0.647 173.534439 0.627 182.190964 6.098 203.15506 2.716 231.186584 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010151266 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151266 SCANS=21542 40.803478 1.624 72.080849 3.198 117.069977 3.754 119.072998 3.776 144.080933 100.0 144.174805 5.668 145.088852 8.636 146.09668 1.803 154.159134 21.072001 156.174927 10.95 173.520203 1.514 182.190628 10.056 203.154724 5.884 224.074493 32.973 269.132385 2.87 283.148163 2.138 288.256927 2.385 367.241333 76.435997 385.251801 4.024 END IONS BEGIN IONS TITLE=CCMSLIB00010151267 PEPMASS=385.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ibutilide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151267 SCANS=21543 40.803364 1.891 40.805614 1.889 42.804585 1.177 144.080872 15.165 144.174576 1.788 145.088913 1.209 154.158722 1.444 156.174835 2.286 173.52919 1.294 224.074646 14.357 367.200043 1.457 367.242676 100.0 385.25354 47.140999 END IONS BEGIN IONS TITLE=CCMSLIB00010151268 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151268 SCANS=21544 41.038658 3.206 42.033913 3.629 44.049572 0.721 44.97942 1.93 53.038658 0.673 54.033878 1.877 55.041679 0.576 55.054279 1.265 56.049511 25.323999 57.069763 44.966 57.07296 1.359 57.987171 0.729 58.982441 3.751 58.995022 6.799 59.990273 3.711 60.002853 4.595 60.998089 2.007 61.010677 1.802 67.041641 0.517 68.049469 1.711 69.044762 0.613 70.994987 0.981 71.990257 3.004 72.002838 0.716 73.010612 5.636 80.049461 1.629 81.044685 3.527 81.057419 0.447 82.052559 0.75 82.065071 1.996 83.060364 0.907 84.080734 0.738 85.010651 1.395 86.005875 9.575 87.013741 0.929 87.026299 2.092 88.021515 2.973 91.054199 0.808 94.065132 0.61 95.060379 2.119 96.044434 0.891 97.010727 0.925 98.005928 1.854 99.001198 1.031 101.01683 0.736 101.041893 3.348 103.032318 6.766 107.060364 0.506 108.080727 0.602 109.076065 0.474 110.059929 1.457 112.008942 0.646 112.021484 16.716 113.016785 2.65 114.024628 78.776001 114.026787 0.903 114.029289 0.721 114.034935 0.416 114.037178 21.754999 115.032372 5.621 116.052765 0.642 118.065201 1.162 119.072876 5.694 124.02153 2.905 125.041679 1.069 126.036957 1.822 127.03244 23.561001 128.106995 1.684 129.01178 1.444 135.026245 3.487 137.01712 0.49 137.029449 0.99 138.037231 0.844 138.054489 1.08 139.03244 20.059999 140.016418 8.617 140.04039 2.348 140.052979 0.915 141.048111 79.861 141.050949 1.018 141.058456 1.063 142.055939 83.607002 142.058578 0.55 142.062332 0.499 142.066071 0.926 143.063766 28.198 143.067184 0.524 149.713364 0.642 149.715622 2.718 149.717987 0.887 150.037231 5.515 151.032791 1.086 152.016357 1.553 152.052811 25.757 154.032272 0.743 158.026978 3.063 168.047852 3.641 169.043289 1.676 170.027145 4.04 173.02034 8.038 173.521713 1.674 173.524658 1.899 174.046036 1.089 175.035812 1.969 178.032196 2.293 191.030899 3.18 196.042786 10.361 197.020386 0.632 198.058472 1.129 242.048874 2.054 254.078308 16.209999 270.073425 10.517 280.057709 49.580002 298.06839 100.0 322.104797 0.976 340.115662 1.142 356.110992 1.247 366.094971 1.931 382.12558 1.841 384.105743 9.142 468.162933 1.947 498.173553 10.781 END IONS BEGIN IONS TITLE=CCMSLIB00010151269 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151269 SCANS=21545 56.049358 2.391 57.069759 48.252998 57.07296 1.459 68.049362 1.152 73.010445 1.3 81.044334 1.165 82.064751 1.316 86.005814 1.149 88.021278 1.598 101.041794 1.74 103.032265 7.261 110.059929 1.563 112.021385 17.917999 114.024437 22.431999 114.037018 18.354 115.032318 6.032 118.065224 1.247 119.072769 6.11 124.021523 3.117 125.041679 1.148 126.036827 1.955 127.032295 10.051 128.106995 1.808 129.01181 1.549 135.026184 3.742 138.037186 0.906 138.054489 1.159 139.032364 16.909 140.016357 9.247 140.040421 2.519 140.052979 0.982 141.048019 85.698997 141.058456 1.141 142.055817 59.137001 142.066071 0.994 143.06369 16.329 150.037231 5.918 151.032791 1.166 152.016296 1.666 152.052765 27.639999 158.026962 3.286 168.047852 3.907 169.043671 0.953 170.02713 4.335 173.020325 8.626 173.520355 1.797 173.524216 1.916 174.046005 1.169 175.035812 2.113 178.03215 2.461 191.03093 3.413 196.04277 11.119 198.058472 1.212 242.048874 2.204 254.078384 17.395 270.073425 11.286 280.058014 38.716999 298.068542 100.0 322.104797 1.047 340.115662 1.226 356.110992 1.338 366.094971 2.072 382.12558 1.976 384.105743 9.81 468.162933 2.089 498.173553 11.57 END IONS BEGIN IONS TITLE=CCMSLIB00010151270 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151270 SCANS=21546 56.049358 2.79 57.069721 56.306 57.07296 1.702 68.049362 1.344 73.010445 1.517 81.044334 1.359 82.064751 1.536 86.005814 1.34 88.021278 1.865 101.041794 2.03 103.032219 8.472 110.059929 1.824 112.021385 20.908001 114.024437 26.176001 114.037018 21.417 115.032257 7.038 118.065224 1.455 119.072769 7.13 124.021523 3.638 125.041679 1.339 126.036827 2.281 127.032295 11.728 129.01181 1.808 135.026184 4.367 138.037186 1.057 138.054489 1.352 139.032349 19.731001 140.016357 10.79 140.040421 2.94 140.052979 1.146 141.047974 100.0 141.058456 1.331 142.055801 69.004997 142.066071 1.16 143.063675 19.054001 150.037231 6.906 151.032791 1.36 152.016296 1.944 152.052734 32.252998 158.026962 3.835 168.047852 4.559 169.043671 1.112 170.02713 5.058 173.020325 9.669 173.520065 1.739 174.046005 1.364 175.035202 1.412 178.03215 2.872 191.03093 3.982 196.042847 2.085 198.058472 1.414 254.078659 2.808 270.073669 2.824 280.058136 19.407 298.068604 7.183 END IONS BEGIN IONS TITLE=CCMSLIB00010151271 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151271 SCANS=21547 57.069859 25.285 103.032349 4.432 115.032486 3.421 128.107162 1.808 139.032593 1.05 141.048187 35.939999 142.056091 4.174 143.063812 14.313 152.052917 12.387 173.020432 8.626 173.524216 1.916 175.036407 1.914 196.042847 11.119 242.048874 2.204 254.078415 17.395 270.073547 11.286 280.058044 38.716999 298.068604 100.0 322.104736 1.047 340.115662 1.226 356.110992 1.338 366.094635 1.786 382.125061 1.202 384.105743 5.792 END IONS BEGIN IONS TITLE=CCMSLIB00010151272 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151272 SCANS=21548 57.069626 8.797 103.032272 1.772 115.032158 1.906 128.106827 2.961 141.047867 17.105 143.063416 9.356 152.052399 6.393 173.019852 3.543 173.520615 3.006 175.035614 3.536 196.042618 11.466 254.078125 7.993 270.072998 6.865 280.057739 19.483999 298.068481 100.0 322.104889 1.643 366.095245 3.467 382.125916 3.306 384.105743 16.414 468.162933 3.495 498.173553 19.358 END IONS BEGIN IONS TITLE=CCMSLIB00010151273 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151273 SCANS=21549 56.049358 2.79 57.069721 56.306 57.07296 1.702 68.049362 1.344 73.010445 1.517 81.044334 1.359 82.064751 1.536 86.005814 1.34 88.021278 1.865 101.041794 2.03 103.032196 8.472 110.059929 1.824 112.02137 20.908001 114.024429 26.176001 114.037003 21.417 115.032257 7.038 118.065224 1.455 119.072731 7.13 124.021523 3.638 125.041679 1.339 126.036827 2.281 127.032272 11.728 129.01181 1.808 135.026184 4.367 138.037186 1.057 138.054489 1.352 139.032333 19.731001 140.016327 10.79 140.040421 2.94 140.052979 1.146 141.047958 100.0 141.058456 1.331 142.055786 69.004997 142.066071 1.16 143.063614 19.054001 150.037125 6.906 151.032791 1.36 152.016296 1.944 152.052719 32.252998 158.026962 3.835 168.047852 4.559 169.043671 1.112 170.027298 5.058 173.020309 9.669 173.520065 1.739 174.046005 1.364 175.035202 1.412 178.03215 2.872 191.030838 3.982 196.042847 2.085 198.058472 1.414 254.078659 2.808 270.073669 2.824 280.058105 19.407 298.068573 7.183 END IONS BEGIN IONS TITLE=CCMSLIB00010151274 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151274 SCANS=21550 57.069923 25.285 103.032417 4.432 115.032486 3.421 128.107162 1.808 139.032593 1.05 141.048294 35.939999 142.056091 4.174 143.063889 14.313 152.052994 12.387 173.020538 8.626 173.524216 1.916 175.036407 1.914 196.04303 11.119 242.048874 2.204 254.078522 17.395 270.073608 11.286 280.058075 38.716999 298.068634 100.0 322.104736 1.047 340.115662 1.226 356.110992 1.338 366.094635 1.786 382.125061 1.202 384.105713 5.792 END IONS BEGIN IONS TITLE=CCMSLIB00010151275 PEPMASS=498.173 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=MCE-DRUG NAME=Tebipenem pivoxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 INCHIAUX=SNUDIPVBUUXCDG-QHSBEEBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151275 SCANS=21551 57.069584 8.797 103.032272 1.772 115.032158 1.906 128.106827 2.961 141.047791 17.105 143.063416 9.356 152.052399 6.393 173.019852 3.543 173.520432 3.006 175.035614 3.536 196.042542 11.466 254.078171 7.993 270.072968 6.865 280.05777 19.483999 298.06839 100.0 322.104889 1.643 366.095245 3.467 382.125916 3.306 384.105621 16.414 468.162933 3.495 498.173309 19.358 END IONS BEGIN IONS TITLE=CCMSLIB00010151276 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151276 SCANS=21552 43.017921 9.509 55.017845 1.89 56.049438 3.518 58.065083 15.76 63.022934 1.251 65.038582 20.302 67.054123 2.619 71.049019 12.293 72.08062 3.086 75.043968 11.58 79.054016 4.891 81.03347 1.908 81.069656 1.776 83.049393 1.245 84.080696 11.572 85.028259 1.598 85.064697 1.575 87.023018 1.308 87.044067 1.164 88.075615 6.231 89.038589 1.69 91.054108 10.588 92.049477 26.766001 93.069664 3.21 95.048981 3.412 97.064743 1.644 98.015076 0.964 98.096428 1.243 101.059631 3.244 103.054298 0.583 104.025719 0.526 105.069878 5.993 107.048981 2.245 108.08062 3.241 109.028275 1.734 109.064644 3.751 110.015091 0.56 110.060066 1.001 110.096512 1.284 111.022995 0.635 111.043983 2.289 113.038582 0.604 113.059601 1.965 115.054138 2.872 116.049469 2.252 117.069801 8.142 119.085609 2.526 120.044395 46.618 121.064697 3.743 122.015167 1.173 122.096413 1.889 123.043961 1.672 123.080391 1.722 125.059784 2.575 128.062149 4.684 129.069855 22.246 130.065033 0.637 131.085495 13.239 133.064575 1.452 133.100998 1.614 134.096664 2.292 135.080566 1.69 137.059799 2.916 138.055008 2.007 139.054276 3.703 140.062119 0.669 141.055634 1.191 141.069977 7.331 142.077667 2.628 143.085541 6.786 144.044449 5.805 145.064972 2.45 145.088638 1.273 145.101593 2.008 146.096283 1.968 147.080536 2.377 148.112122 2.245 149.704666 0.988 149.711914 1.739 149.715546 3.609 149.718384 2.858 149.720322 0.729 149.723709 1.437 149.730011 0.82 150.046494 2.119 151.07547 1.163 152.062134 4.859 153.054565 1.433 153.069946 2.894 154.065094 0.666 154.077881 1.921 155.085541 12.734 156.09346 1.583 157.064529 1.941 157.101303 13.165 158.096664 2.601 159.080551 4.04 159.116928 4.704 160.112122 2.573 161.038605 0.692 161.059784 1.36 161.096207 7.249 162.046631 1.554 162.055054 100.0 163.054306 10.294 164.062164 4.557 165.070053 26.188999 166.065262 1.188 166.078064 2.112 167.070374 1.856 167.07309 3.882 167.085815 10.843 168.080994 0.6 168.093475 1.528 169.065002 1.184 169.101395 6.822 171.080566 3.239 171.117798 1.187 172.112183 3.14 173.096222 2.224 173.120361 1.437 173.516174 1.778 173.521454 1.506 173.523834 2.815 173.526535 2.635 173.529968 2.088 173.532669 1.792 174.127914 7.396 175.136108 1.896 176.062119 0.556 178.078018 5.8 179.085846 8.672 180.080887 4.65 180.093872 2.837 181.064606 1.433 181.088715 4.452 181.10144 9.097 182.096741 2.155 183.080902 2.879 183.117279 1.893 184.112091 2.337 185.096466 3.706 185.120178 1.847 186.128357 1.375 187.054413 2.246 187.111923 2.378 188.062332 0.71 189.070007 6.034 190.077988 2.088 191.085754 6.643 192.093994 2.929 193.101501 14.862 194.072845 0.694 194.096573 1.686 194.110321 1.266 195.080765 3.038 195.104446 2.176 195.117081 6.44 196.090286 1.112 196.112152 1.974 197.096481 2.992 198.0466 0.533 198.127869 3.152 199.111633 2.237 200.062119 2.764 200.143402 1.782 201.070007 2.747 202.077942 8.467 202.159363 2.339 203.085739 8.644 204.080948 0.939 204.093719 13.231 205.088776 0.605 205.101517 8.067 206.110291 2.733 206.116577 1.856 207.081543 1.116 207.117218 5.894 208.088852 1.396 208.112198 0.547 209.09642 3.682 209.120102 0.732 209.132751 6.855 210.10434 0.595 210.128021 16.306 211.111923 3.479 211.135941 2.761 212.143738 11.942 213.070099 1.074 213.151794 3.056 215.085846 4.626 215.108017 1.213 216.0811 2.383 216.094315 1.546 217.088699 0.76 217.101837 2.326 218.072708 0.809 218.096649 1.314 218.109055 0.785 219.080261 1.449 219.104233 1.006 219.117172 22.129999 220.088638 0.728 220.112411 1.276 221.096344 4.021 221.132904 7.445 222.104538 1.372 222.128998 1.742 223.112228 4.496 224.062271 0.617 224.143478 1.625 225.127686 2.925 226.078003 2.261 227.085678 0.917 227.106888 2.372 228.081009 0.762 228.093689 1.012 229.101517 2.985 231.117416 1.473 232.089417 1.564 235.112 2.481 236.11969 1.869 236.144043 2.68 237.127701 9.566 237.152512 1.247 238.159637 2.165 239.143616 2.364 242.154144 1.985 246.103561 1.203 247.112152 11.161 248.143936 2.632 249.127258 3.963 250.159973 1.387 251.143173 9.826 253.122528 2.463 259.132843 1.388 261.127686 1.446 264.139618 1.358 264.174805 4.277 265.122192 2.516 266.155151 1.203 267.139221 1.31 269.153809 2.948 270.185394 1.349 274.159576 2.968 279.138428 11.165 280.17038 4.801 281.154114 2.606 292.170258 9.622 296.201141 3.532 297.148315 2.484 298.180359 3.827 306.18515 2.157 311.164856 4.527 324.196106 25.577 330.205994 2.311 338.211395 1.31 342.20694 2.327 356.221954 14.556 374.231903 3.271 388.247864 5.988 406.258911 1.208 585.316956 28.285 END IONS BEGIN IONS TITLE=CCMSLIB00010151277 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151277 SCANS=21553 55.017845 1.89 56.049416 3.518 58.065083 15.76 65.038452 2.166 67.054123 2.619 71.049019 12.293 72.08062 3.086 75.043968 11.58 79.054016 4.891 81.03347 1.908 81.069656 1.776 83.049393 1.245 84.080696 11.572 85.028259 1.598 85.064697 1.575 87.044067 1.164 88.075615 6.231 91.054085 10.588 92.049377 2.567 93.069664 3.21 95.04895 3.412 97.064743 1.644 98.096428 1.243 101.059631 3.244 105.069878 5.993 107.048981 2.245 108.08062 3.241 109.028275 1.734 109.064644 3.751 110.096512 1.284 111.043983 2.289 113.059601 1.965 115.054001 2.512 117.069794 8.142 119.085609 2.526 120.04435 27.728001 121.064697 3.743 122.096413 1.889 123.043961 1.672 123.080391 1.722 125.059784 2.575 128.062134 4.684 129.069839 22.246 131.085495 13.239 133.064575 1.452 133.100998 1.614 134.096664 2.292 135.080566 1.69 137.059799 2.916 138.055008 2.007 141.055634 1.191 141.069992 7.331 142.077667 2.628 143.085541 6.786 144.044525 4.456 145.064972 2.45 145.088638 1.273 145.101593 2.008 146.096283 1.968 147.080536 2.377 148.112122 2.245 149.71283 1.666 149.715836 3.208 149.723679 1.129 151.07547 1.163 153.054565 1.433 153.070007 2.894 154.077881 1.921 155.085541 12.734 156.09346 1.583 157.064529 1.941 157.101303 13.165 158.096664 2.601 159.080551 4.04 159.116928 4.704 160.112122 2.573 161.059738 1.36 161.096237 7.249 162.055069 100.0 165.070312 5.64 166.078247 2.112 167.070374 1.856 167.085846 10.843 168.093506 1.528 169.101395 6.822 171.080566 3.239 171.117798 1.187 172.112183 3.14 173.096222 2.224 173.120361 1.437 173.516174 1.778 173.523453 2.746 173.527512 2.635 173.529968 2.088 173.532669 1.792 174.127914 7.396 175.136108 1.896 178.07811 5.8 179.085892 8.672 180.093933 2.837 181.064606 1.433 181.101486 9.097 182.096954 2.048 183.080902 2.879 183.117279 1.893 184.112091 2.337 185.096466 3.706 185.120178 1.847 186.128357 1.375 187.111923 2.378 190.078461 1.585 191.085907 6.643 192.093994 2.929 193.101501 14.862 194.110321 1.266 195.080765 3.038 195.117081 6.44 196.090286 1.112 196.112106 1.974 197.096481 2.992 198.127899 3.152 199.111633 2.237 200.143402 1.782 202.079041 1.526 202.159363 2.339 203.085892 5.671 204.093903 13.231 205.101517 8.067 206.110291 2.733 206.116577 1.856 207.081543 1.116 207.117218 5.894 208.088852 1.396 209.096466 3.682 209.132782 6.855 210.128036 15.568 211.111984 3.479 211.136169 2.761 212.143799 11.942 213.152008 3.056 215.108017 1.213 216.094315 1.546 217.101837 2.326 219.079788 1.393 219.117249 22.049999 221.096344 4.021 221.132904 7.445 222.104538 1.372 222.128998 1.742 223.112228 4.496 224.143478 1.625 225.127686 2.925 227.106888 2.372 229.101532 2.985 231.117416 1.473 232.089417 1.564 235.112 2.481 236.11969 1.869 236.144043 2.68 237.127701 9.566 237.152512 1.247 238.159637 2.165 239.143616 2.364 242.154144 1.985 246.103561 1.203 247.112152 11.161 248.143936 2.632 249.127258 3.963 250.159973 1.387 251.143173 9.826 253.122528 2.463 259.132843 1.388 261.127686 1.446 264.139618 1.358 264.174774 4.277 265.122192 2.516 266.155151 1.203 267.139221 1.31 269.153809 2.948 270.185394 1.349 274.159576 2.968 279.138428 11.165 280.17038 4.801 281.154114 2.606 292.170258 9.622 296.201141 3.532 297.148315 2.484 298.180359 3.827 306.18515 2.157 311.164856 4.527 324.196136 25.577 330.205994 2.311 338.211395 1.31 342.20694 2.327 356.221954 14.556 374.231903 3.271 388.247864 5.988 406.258911 1.208 585.316956 28.285 END IONS BEGIN IONS TITLE=CCMSLIB00010151278 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151278 SCANS=21554 149.71283 5.892 149.715836 11.343 149.723679 3.993 173.529968 7.383 585.316956 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151279 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151279 SCANS=21555 55.017845 1.89 56.049381 3.518 58.065006 12.643 65.038452 2.166 67.054108 2.619 71.048973 12.293 72.080589 3.086 75.04393 11.58 79.054016 4.891 81.03347 1.908 81.069656 1.776 83.049393 1.245 84.080627 11.572 85.028259 1.598 85.064674 1.486 87.044067 1.164 88.075569 5.183 91.054054 10.588 92.049377 2.567 93.069664 3.21 95.048912 3.412 97.064743 1.644 98.096428 1.243 101.059654 3.244 105.069855 5.993 107.04895 2.245 108.080605 3.241 109.028275 1.734 109.064728 3.751 111.043983 2.289 113.05954 1.965 115.054001 2.512 117.069855 8.142 119.085541 2.526 120.04435 27.728001 121.06469 3.743 122.096413 1.889 123.043961 1.672 123.080391 1.722 125.059952 2.575 128.062134 4.684 129.06987 22.246 131.085541 13.239 133.064575 1.452 133.100891 1.409 134.096664 2.292 135.08046 1.69 137.059937 2.916 138.054947 1.219 141.070007 7.331 142.077667 2.628 143.085602 6.786 144.044495 4.456 145.064972 2.45 145.088638 1.273 145.101608 2.008 146.096161 1.968 147.080536 2.377 148.11203 2.245 151.07547 1.163 153.070007 2.894 154.077881 1.921 155.085571 12.734 156.09346 1.583 157.064529 1.941 157.101349 13.165 158.096664 2.601 159.080643 4.04 159.116821 3.4 160.112122 2.573 161.060165 1.36 161.096329 7.249 162.055161 100.0 165.070251 5.64 166.078247 2.112 167.085831 10.843 168.093506 1.528 169.101379 6.822 171.080505 3.239 171.117798 1.187 172.11235 3.14 173.09639 2.224 173.120361 1.437 173.516174 1.778 173.527512 2.635 174.128006 7.396 175.136108 1.896 178.078156 5.8 179.086014 8.672 180.093933 2.837 181.064606 1.433 181.101562 9.097 182.096619 2.048 183.080978 2.879 183.117722 1.893 184.112183 2.337 185.096619 3.706 185.120468 1.847 186.128357 1.375 187.112015 2.378 190.078461 1.585 191.086044 6.643 192.093994 2.929 193.101624 14.862 194.110321 1.266 195.08075 3.038 195.117157 6.44 196.090286 1.112 196.112335 1.974 197.096512 2.992 198.128265 2.323 199.111786 2.237 200.143967 1.782 202.079041 1.526 202.159393 2.339 203.08609 5.671 204.093994 13.231 205.10173 8.067 206.110291 2.733 207.081543 1.116 207.117386 5.019 208.088852 1.396 209.096741 3.682 209.132935 5.328 210.128357 9.28 211.112015 3.479 211.136353 2.761 212.143967 11.379 213.152069 3.056 215.108017 1.213 216.094315 1.546 217.101883 2.326 219.079788 1.393 219.117523 16.885 221.09642 4.021 221.133194 4.867 222.104538 1.372 222.128998 1.742 223.112549 4.39 224.143478 1.625 225.128174 1.959 227.106979 2.054 229.101776 2.985 231.117218 1.268 232.089417 1.564 235.112198 2.481 236.11969 1.869 236.144455 2.68 237.128143 5.386 237.152512 1.247 238.159836 2.165 246.103561 1.203 247.11264 5.862 248.144135 2.632 249.127213 1.465 250.160797 1.213 251.143341 4.128 253.12294 1.228 264.139618 1.358 264.174988 3.63 274.160095 1.322 279.139343 3.235 280.170776 1.891 292.171112 3.304 296.201965 1.502 298.18045 1.453 324.197113 5.796 356.22287 1.968 END IONS BEGIN IONS TITLE=CCMSLIB00010151280 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151280 SCANS=21556 56.049522 1.217 58.065144 16.089001 67.054161 1.381 71.049095 6.786 72.08065 2.781 75.044014 9.804 84.080765 11.714 85.06472 1.608 88.075653 6.361 91.054176 3.193 95.049026 1.502 97.064735 1.271 101.059601 2.519 105.069931 2.914 107.049034 1.362 108.080635 2.159 109.064499 2.275 110.096512 1.311 113.059677 1.704 117.069656 3.778 119.085686 2.081 120.044342 11.969 121.064705 1.519 125.059586 2.168 129.069794 12.162 131.085449 11.234 133.101105 1.648 135.080704 1.282 137.059647 2.565 138.055054 2.048 141.055634 1.216 141.069962 2.112 143.085419 3.462 144.044647 1.473 145.101578 1.588 146.096451 1.538 148.112228 1.819 153.054565 1.463 155.08551 7.814 157.101242 12.011 159.080383 2.195 159.117004 4.802 161.059265 1.256 161.096115 6.135 162.054993 100.0 165.070526 1.504 167.070374 1.895 167.085876 5.628 169.10141 4.563 171.080643 2.796 172.111786 1.277 173.096054 2.221 173.523453 2.803 173.532669 1.829 174.127792 5.643 178.077881 1.335 179.085602 3.555 181.101349 4.541 182.097488 1.271 183.08078 1.608 183.116638 1.366 184.111923 1.229 185.096222 2.196 185.119736 1.257 187.111816 1.903 191.085526 2.559 193.101318 10.07 195.080811 1.827 195.116989 6.279 196.111832 1.659 197.096436 1.775 198.12764 3.218 199.11145 2.027 200.142578 1.273 202.159286 1.277 203.085007 1.34 204.093597 4.216 205.101166 5.009 206.116577 1.894 207.117065 6.017 209.095993 2.122 209.13266 6.998 210.127853 15.892 211.111923 2.36 211.135925 2.065 212.143646 12.191 213.151886 1.572 217.101761 1.476 219.11705 22.509001 221.096268 3.811 221.132706 7.6 223.111923 4.59 225.12735 2.986 227.106796 2.422 229.101181 2.226 231.117599 1.504 235.111786 2.354 236.143204 1.311 237.127457 9.765 238.159378 1.797 239.143616 2.413 242.154144 2.027 247.111893 11.393 248.143707 2.266 249.127274 4.046 250.159241 1.416 251.143097 10.031 253.122314 2.514 259.132843 1.417 261.127686 1.476 264.174591 4.367 265.122192 2.568 266.155151 1.228 267.139221 1.337 269.153809 3.009 270.185394 1.377 274.159363 3.03 279.138153 11.398 280.170227 4.902 281.154114 2.66 292.169952 9.822 296.200775 3.606 297.148315 2.536 298.180328 3.906 306.18515 2.202 311.164856 4.622 324.195923 26.110001 330.205994 2.359 338.211395 1.337 342.20694 2.376 356.221832 14.859 374.231903 3.339 388.247864 6.113 406.258911 1.233 END IONS BEGIN IONS TITLE=CCMSLIB00010151281 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151281 SCANS=21557 149.71283 5.892 149.723679 3.993 585.316956 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151282 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151282 SCANS=21558 55.017845 1.89 56.049381 3.518 58.065006 12.643 65.038452 2.166 67.054108 2.619 71.048973 12.293 72.080589 3.086 75.04393 11.58 79.054016 4.891 81.03347 1.908 81.069656 1.776 83.049393 1.245 84.080627 11.572 85.028259 1.598 85.064674 1.486 87.044067 1.164 88.075569 5.183 91.054054 10.588 92.049377 2.567 93.069664 3.21 95.048912 3.412 97.064743 1.644 98.096428 1.243 101.059654 3.244 105.069855 5.993 107.04895 2.245 108.080605 3.241 109.028275 1.734 109.064728 3.751 111.043983 2.289 113.05954 1.965 115.054001 2.512 117.069855 8.142 119.085541 2.526 120.044342 27.728001 121.06469 3.743 122.096413 1.889 123.043961 1.672 123.080391 1.722 125.059952 2.575 128.062134 4.684 129.06987 22.246 131.085541 13.239 133.064575 1.452 133.100891 1.409 134.096664 2.292 135.08046 1.69 137.059937 2.916 138.054947 1.219 141.070007 7.331 142.077667 2.628 143.085602 6.786 144.044495 4.456 145.064972 2.45 145.088638 1.273 145.101608 2.008 146.096161 1.968 147.080536 2.377 148.11203 2.245 151.07547 1.163 153.070007 2.894 154.077881 1.921 155.085571 12.734 156.09346 1.583 157.064529 1.941 157.101349 13.165 158.096664 2.601 159.080643 4.04 159.116821 3.4 160.112122 2.573 161.060165 1.36 161.096329 7.249 162.055161 100.0 165.070251 5.64 166.078247 2.112 167.085831 10.843 168.093506 1.528 169.101379 6.822 171.080505 3.239 171.117798 1.187 172.11235 3.14 173.09639 2.224 173.120361 1.437 173.527512 2.635 174.128006 7.396 175.136108 1.896 178.078156 5.8 179.086014 8.672 180.093933 2.837 181.064606 1.433 181.101562 9.097 182.096619 2.048 183.080978 2.879 183.117722 1.893 184.112183 2.337 185.096619 3.706 185.120468 1.847 186.128357 1.375 187.112015 2.378 190.078461 1.585 191.086044 6.643 192.093994 2.929 193.101624 14.862 194.110321 1.266 195.08075 3.038 195.117157 6.44 196.090286 1.112 196.112335 1.974 197.096512 2.992 198.128265 2.323 199.111786 2.237 200.143967 1.782 202.079041 1.526 202.159393 2.339 203.08609 5.671 204.093994 13.231 205.10173 8.067 206.110291 2.733 207.081543 1.116 207.117386 5.019 208.088852 1.396 209.096741 3.682 209.132935 5.328 210.128357 9.28 211.112015 3.479 211.136353 2.761 212.143967 11.379 213.152069 3.056 215.108017 1.213 216.094315 1.546 217.101883 2.326 219.079788 1.393 219.117523 16.885 221.09642 4.021 221.133194 4.867 222.104538 1.372 222.128998 1.742 223.112549 4.39 224.143478 1.625 225.128174 1.959 227.106979 2.054 229.101776 2.985 231.117218 1.268 232.089417 1.564 235.112198 2.481 236.11969 1.869 236.144455 2.68 237.128143 5.386 237.152512 1.247 238.159836 2.165 246.103561 1.203 247.11264 5.862 248.144135 2.632 249.127213 1.465 250.160797 1.213 251.143341 4.128 253.12294 1.228 264.139618 1.358 264.174988 3.63 274.160095 1.322 279.139343 3.235 280.170776 1.891 292.171112 3.304 296.201965 1.502 298.18045 1.453 324.197113 5.796 356.22287 1.968 END IONS BEGIN IONS TITLE=CCMSLIB00010151283 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=lappaconitine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-MUVXNFNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151283 SCANS=21559 56.049522 1.217 58.065144 16.089001 67.054161 1.381 71.049095 6.786 72.08065 2.781 75.044014 9.804 84.080765 11.714 85.06472 1.608 88.075653 6.361 91.054176 3.193 95.049026 1.502 97.064735 1.271 101.059601 2.519 105.069931 2.914 107.049034 1.362 108.080635 2.159 109.064499 2.275 110.096512 1.311 113.059677 1.704 117.069656 3.778 119.085686 2.081 120.044342 11.969 121.064705 1.519 125.059586 2.168 129.069794 12.162 131.085449 11.234 133.101105 1.648 135.080704 1.282 137.059647 2.565 138.055054 2.048 141.055634 1.216 141.069962 2.112 143.085419 3.462 144.044647 1.473 145.101578 1.588 146.096451 1.538 148.112228 1.819 153.054565 1.463 155.08551 7.814 157.101242 12.011 159.080383 2.195 159.117004 4.802 161.059265 1.256 161.096115 6.135 162.054993 100.0 165.070526 1.504 167.070374 1.895 167.085876 5.628 169.10141 4.563 171.080643 2.796 172.111786 1.277 173.096054 2.221 173.523453 2.803 174.127792 5.643 178.077881 1.335 179.085602 3.555 181.101349 4.541 182.097488 1.271 183.08078 1.608 183.116638 1.366 184.111923 1.229 185.096222 2.196 185.119736 1.257 187.111816 1.903 191.085526 2.559 193.101318 10.07 195.080811 1.827 195.116989 6.279 196.111832 1.659 197.096436 1.775 198.12764 3.218 199.11145 2.027 200.142578 1.273 202.159286 1.277 203.085007 1.34 204.093597 4.216 205.101166 5.009 206.116577 1.894 207.117065 6.017 209.095993 2.122 209.13266 6.998 210.127853 15.892 211.111923 2.36 211.135925 2.065 212.143646 12.191 213.151886 1.572 217.101761 1.476 219.11705 22.509001 221.096268 3.811 221.132706 7.6 223.111923 4.59 225.12735 2.986 227.106796 2.422 229.101181 2.226 231.117599 1.504 235.111786 2.354 236.143204 1.311 237.127457 9.765 238.159378 1.797 239.143616 2.413 242.154144 2.027 247.111893 11.393 248.143707 2.266 249.127274 4.046 250.159241 1.416 251.143097 10.031 253.122314 2.514 259.132843 1.417 261.127686 1.476 264.174591 4.367 265.122192 2.568 266.155151 1.228 267.139221 1.337 269.153809 3.009 270.185394 1.377 274.159363 3.03 279.138153 11.398 280.170227 4.902 281.154114 2.66 292.169952 9.822 296.200775 3.606 297.148315 2.536 298.180328 3.906 306.18515 2.202 311.164856 4.622 324.195831 26.110001 330.205994 2.359 338.211395 1.337 342.20694 2.376 356.221832 14.859 374.231903 3.339 388.247864 6.113 406.258911 1.233 END IONS BEGIN IONS TITLE=CCMSLIB00010151284 PEPMASS=304.109 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=MCE-DRUG NAME=flumazenil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151284 SCANS=21560 41.026104 0.329 42.033894 65.459 46.994904 0.832 54.033875 0.674 55.934284 0.907 57.013523 2.682 58.064957 1.359 59.029205 0.696 61.010494 0.942 62.018261 3.867 64.014053 2.258 65.038582 2.21 68.013039 0.318 72.937225 0.541 75.022896 0.319 79.020988 0.733 81.013489 1.138 81.044739 1.053 83.029137 1.802 84.036957 3.07 87.022896 0.404 88.018173 0.64 90.947517 0.727 91.054146 4.949 93.0448 0.311 94.021317 3.228 95.029129 0.312 97.044777 0.408 107.027023 0.304 107.029144 19.485001 107.031334 0.298 108.024399 2.015 110.040062 0.379 112.031891 2.5 113.039726 2.853 114.033791 0.402 116.049484 0.608 119.029137 0.531 121.04483 1.136 122.016228 3.76 122.040062 5.099 123.035309 2.527 126.033798 1.879 128.049545 0.48 132.024429 3.893 133.044769 0.392 134.04007 38.556999 135.047897 0.64 136.055847 0.567 138.013046 0.591 138.03508 0.564 144.024353 0.39 144.044373 1.81 146.040054 12.414 147.035294 0.997 147.047928 0.504 148.019302 2.765 148.030609 1.161 148.05571 16.861 149.699066 0.318 149.707245 0.495 149.713776 0.563 149.716003 1.532 149.718597 0.336 149.72226 0.602 150.035126 0.52 152.050644 7.324 153.044708 0.675 154.039963 3.478 155.060425 0.804 158.0401 1.212 159.035385 1.143 160.01944 0.679 160.043274 0.395 160.055695 0.509 161.051147 0.505 161.943558 0.737 162.035034 34.021999 164.05069 1.669 166.007324 1.132 171.035507 1.17 172.030701 0.467 173.051117 38.141998 173.523148 0.817 173.525864 0.709 174.035141 1.037 174.058945 1.998 175.066818 4.344 176.050919 2.672 179.061478 1.811 180.045715 6.714 185.05101 0.727 187.03038 2.664 188.014374 0.892 188.061905 0.303 189.046005 26.615 201.046066 12.444 202.053909 0.965 202.077698 1.522 203.061737 8.607 207.056778 0.54 212.23822 1.164 213.046112 0.419 215.061691 0.423 217.016708 0.642 217.02861 0.492 217.041031 67.704002 223.94371 2.211 225.941696 1.67 226.011719 1.241 229.041122 25.952 230.072708 8.038 231.056992 1.208 233.036041 4.668 241.041122 3.08 258.067505 34.063999 259.051544 0.646 276.051056 1.826 276.078339 100.0 304.109467 15.256 304.300354 2.647 END IONS BEGIN IONS TITLE=CCMSLIB00010151285 PEPMASS=304.109 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=MCE-DRUG NAME=flumazenil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151285 SCANS=21561 42.03376 32.455002 42.035847 0.991 46.994904 0.832 55.934235 0.907 58.064957 1.359 61.010494 0.942 62.018261 3.867 64.014053 2.258 72.937302 0.541 79.020988 0.733 90.947517 0.727 91.054047 4.001 122.03981 1.732 134.039764 1.465 138.013046 0.591 148.018921 0.89 148.055603 6.855 149.715698 0.738 152.050415 2.368 161.943558 0.737 162.034927 8.375 166.007324 1.132 173.051147 10.451 173.521484 0.623 173.526627 0.684 174.058792 0.935 175.066803 3.029 176.051193 1.781 179.06102 0.984 180.045715 6.714 187.030167 0.887 189.046005 23.327 201.046036 7.215 202.077682 1.522 203.061798 7.584 212.23822 1.164 217.016708 0.642 217.041107 20.48 223.94371 2.211 225.941696 1.67 226.011719 1.241 229.041214 7.123 230.072708 2.255 231.057281 0.637 233.036118 2.992 241.041641 0.95 258.067993 9.85 276.051056 1.826 276.07843 100.0 304.109467 15.256 304.300354 2.647 END IONS BEGIN IONS TITLE=CCMSLIB00010151286 PEPMASS=304.109 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=MCE-DRUG NAME=flumazenil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151286 SCANS=21562 42.03376 100.0 42.035847 3.055 46.994904 2.563 55.934235 2.795 58.06493 4.187 61.010498 2.904 62.018288 7.802 64.014061 5.436 72.937302 1.666 79.020988 2.258 90.947517 2.24 91.054024 12.327 122.03981 5.336 134.039764 4.515 138.013046 1.821 148.018921 2.743 148.055603 21.122999 152.050415 7.295 162.034927 25.806 173.051147 32.202 173.521484 1.919 174.058792 2.882 175.066803 9.333 176.051193 5.489 179.06102 3.031 180.045715 20.687 187.030167 2.732 189.046005 71.876999 201.046036 22.231001 202.077682 4.689 203.061707 23.367001 217.016708 1.978 217.041046 63.102001 229.041183 17.921 230.072617 6.947 231.057281 1.963 233.036118 9.218 241.041 2.927 258.068359 2.079 276.078064 3.929 END IONS BEGIN IONS TITLE=CCMSLIB00010151287 PEPMASS=304.109 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=MCE-DRUG NAME=flumazenil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151287 SCANS=21563 42.033764 5.076 58.065002 0.784 61.01049 0.638 62.018311 3.867 64.014107 2.258 91.054085 1.887 161.943558 0.737 166.007324 1.132 203.062881 0.651 212.23822 1.164 217.04126 12.416 229.041351 7.123 230.07283 1.551 241.042297 0.913 258.068085 9.85 276.051056 1.826 276.078827 100.0 304.111084 1.288 304.301147 1.399 END IONS BEGIN IONS TITLE=CCMSLIB00010151288 PEPMASS=304.109 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=MCE-DRUG NAME=flumazenil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151288 SCANS=21564 62.018127 2.095 64.013954 1.486 149.715698 0.762 173.526627 0.707 217.040359 1.085 223.94371 2.283 225.941696 1.725 226.011719 1.281 229.04007 0.772 258.067474 2.283 276.078003 100.0 304.109314 15.757 304.299927 2.734 END IONS BEGIN IONS TITLE=CCMSLIB00010151289 PEPMASS=369.149 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=MCE-DRUG NAME=693228-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151289 SCANS=21565 41.017403 2.226 44.979404 1.414 50.015152 0.673 51.022961 12.048 53.038601 2.209 56.049282 1.666 62.018238 1.691 63.022903 1.815 65.038589 15.027 66.033813 1.015 68.049461 0.924 70.994987 1.091 75.022903 1.19 77.038536 9.808 78.033783 2.723 79.041664 0.793 79.054184 1.286 80.049408 5.76 85.010574 0.908 87.022888 1.02 89.038544 1.548 90.033783 0.755 91.041603 1.855 91.05423 3.107 92.049469 8.307 94.99498 0.969 95.04911 9.45 95.060356 3.824 96.044403 0.863 97.010628 1.703 98.005898 0.83 103.041618 0.707 104.049423 21.396999 105.044685 10.02 105.057167 12.66 105.069809 1.076 106.05249 1.321 106.065018 2.286 107.060165 2.653 110.005875 1.5 110.060013 0.946 112.021439 3.289 113.016685 1.893 113.038513 1.52 114.033798 1.19 115.03228 4.125 115.05423 2.159 116.049461 0.819 117.044579 0.759 117.057198 2.498 118.052521 0.929 118.065063 3.357 119.060371 12.225 119.072876 3.555 120.055588 3.212 120.068146 23.370001 120.080688 1.918 122.005852 7.511 123.013664 2.801 124.021416 9.781 125.016655 4.856 125.038551 1.751 128.049454 0.949 129.044739 1.58 130.039993 1.007 130.065048 2.625 131.060242 3.634 132.056931 1.408 132.067947 2.812 132.080597 8.409 133.063461 2.105 133.076004 2.524 134.071014 1.504 134.083786 2.545 137.016373 1.84 138.024536 3.374 138.033859 1.486 139.03244 21.209999 139.041702 1.086 139.05426 1.716 140.027725 2.714 140.049484 3.379 141.0448 0.635 142.052429 1.069 143.06041 0.654 143.072922 1.143 144.08075 3.474 145.076111 0.727 147.066071 1.507 147.09169 2.979 148.074478 2.874 149.016724 3.181 149.715881 2.401 149.717941 0.902 152.049469 2.422 153.044724 1.854 154.039886 0.718 154.043457 1.788 154.052582 0.638 155.060455 1.39 156.977707 1.9 157.052322 0.662 158.070923 1.817 162.091537 4.218 163.099213 9.085 164.027786 8.883 164.04953 2.793 165.035614 3.275 165.044861 1.133 166.043427 59.118 166.052536 1.567 166.065201 1.307 167.027451 6.561 167.047333 0.985 167.051315 1.107 167.060516 2.025 167.07312 1.95 168.055862 1.372 168.068268 1.155 168.080353 0.721 169.063354 0.892 169.076141 1.786 170.060074 2.354 170.07135 3.438 170.963089 1.471 173.519455 3.275 173.52301 2.057 173.527435 2.074 177.023087 1.059 177.044937 0.696 177.102371 14.505 178.052734 1.231 178.065292 1.084 178.110214 28.103001 179.038834 2.03 179.060486 8.991 180.055725 1.965 180.068359 1.004 181.054794 1.492 181.0634 1.133 181.076202 2.039 182.071396 1.421 183.079147 1.066 184.086975 0.896 185.082199 1.788 189.023285 2.067 191.038635 3.133 202.097595 1.436 206.050278 1.255 207.079544 2.595 208.087326 2.06 209.082428 2.878 211.099182 1.492 222.090439 3.055 223.098434 2.357 229.055008 3.402 235.098434 5.007 236.106216 6.408 237.113937 2.558 246.091064 1.284 247.098312 6.0 248.105408 2.415 249.113541 2.819 250.118622 1.348 250.122314 1.653 255.070633 4.019 257.085571 1.185 264.124634 2.271 269.086731 1.706 281.085785 1.404 282.081879 8.004 284.096649 1.878 289.121063 1.787 293.141541 2.624 294.148956 3.137 296.095581 1.911 296.099182 1.477 297.094086 4.961 309.093292 2.274 310.096893 7.777 311.108521 6.823 323.108215 6.717 324.117065 1.768 325.122925 2.303 369.148834 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151290 PEPMASS=369.149 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=MCE-DRUG NAME=693228-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151290 SCANS=21566 41.017403 2.226 56.049282 1.666 62.018238 1.691 80.049278 1.489 105.057076 12.66 106.052475 1.321 106.064865 1.765 107.059998 2.653 112.021156 1.351 113.016685 1.893 115.03228 4.125 117.057198 2.498 118.065002 2.045 119.072838 2.433 120.068001 9.725 122.005707 1.227 123.013626 2.801 124.021385 9.781 125.016594 4.856 130.064941 1.789 131.060242 3.634 132.056931 1.408 132.067947 2.812 132.080597 8.409 133.063477 2.105 133.076035 2.524 134.071014 1.504 134.083786 2.545 137.016373 1.84 138.024246 1.727 139.032333 10.113 140.027786 1.687 144.080734 3.474 147.066071 1.507 147.091721 2.979 148.074478 2.874 149.016693 1.499 149.716873 1.723 154.043457 1.788 156.977707 1.9 158.070923 1.817 162.091537 4.218 163.099213 9.085 164.027786 8.883 165.035629 1.507 166.043457 27.964001 167.051315 1.107 170.963089 1.471 173.519455 3.275 173.523499 2.057 173.52803 2.074 177.102432 6.41 178.110352 11.737 179.039093 2.03 181.054794 1.492 189.023285 2.067 191.038635 3.133 202.097595 1.436 206.050278 1.255 207.079544 2.595 208.087326 2.06 209.082428 2.878 211.099182 1.492 222.090439 3.055 223.098434 2.357 229.055008 3.402 235.098434 5.007 236.106216 6.408 237.113937 2.558 246.091064 1.284 247.098312 6.0 248.105408 2.415 249.113541 2.819 250.118622 1.348 250.122314 1.653 255.070633 4.019 257.085571 1.185 264.124634 2.271 269.086731 1.706 281.085785 1.404 282.081879 8.004 284.096649 1.878 289.121063 1.787 293.141541 2.624 294.148956 3.137 296.095581 1.911 296.099182 1.477 297.094086 4.961 309.093292 2.274 310.096893 7.777 311.108521 6.823 323.108215 6.717 324.117065 1.768 325.122925 2.303 369.148834 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151291 PEPMASS=369.149 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=MCE-DRUG NAME=693228-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151291 SCANS=21567 41.017403 2.226 149.716873 1.723 156.9776 1.39 173.519455 3.275 323.107239 2.289 369.148804 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151292 PEPMASS=369.149 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=MCE-DRUG NAME=693228-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151292 SCANS=21568 56.049282 5.958 62.018238 6.046 80.049278 5.323 105.057076 45.272999 106.052475 4.723 106.064865 6.311 107.059998 9.487 112.021156 4.832 113.016685 6.769 115.03228 14.751 117.057198 8.934 118.065002 7.314 119.072838 8.699 120.068001 34.777 122.005707 4.388 123.013626 10.016 124.021385 34.976002 125.016594 17.365999 130.064941 6.398 131.060242 12.997 132.056931 5.034 132.067947 10.057 132.080597 30.07 133.063477 7.527 133.076035 9.024 134.071014 5.378 134.083786 9.102 137.016373 6.578 138.024246 6.176 139.032333 36.162998 140.027786 6.034 144.080734 12.424 147.066071 5.388 147.091721 10.653 148.074478 10.277 149.016693 5.362 154.043457 6.393 156.977783 6.795 158.070923 6.498 162.091537 15.084 163.099213 32.490002 164.027786 31.764999 165.035629 5.39 166.043457 100.0 167.051315 3.957 170.963089 5.261 173.523499 7.354 173.52803 7.416 177.102432 22.921 178.110352 41.972 179.039093 7.26 181.054794 5.337 189.023285 7.391 191.038635 11.203 202.097595 5.136 206.050278 4.488 207.079544 9.279 208.087326 7.368 209.082428 10.292 211.099182 5.334 222.090439 10.925 223.098434 8.43 229.055008 12.165 235.098434 17.903999 236.106216 22.915001 237.113937 9.148 246.091064 4.59 247.098312 21.457001 248.105408 8.637 249.113541 10.08 250.118622 4.821 250.122314 5.911 255.070633 14.373 257.085571 4.238 264.124634 8.121 269.086731 6.102 281.085785 5.019 282.081879 28.624001 284.096649 6.717 289.121063 6.39 293.141541 9.384 294.148956 11.219 296.095581 6.833 296.099182 5.28 297.094086 17.74 309.093292 8.132 310.096893 27.812 311.108521 24.4 323.108551 24.018999 324.117065 6.323 325.122925 8.236 369.150391 6.661 END IONS BEGIN IONS TITLE=CCMSLIB00010151293 PEPMASS=369.149 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=MCE-DRUG NAME=693228-63-6 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151293 SCANS=21569 56.049282 5.958 62.018185 5.918 80.049232 5.057 105.057106 39.660999 106.052475 4.723 106.064941 4.883 107.059982 9.487 112.021156 4.832 113.016685 6.769 115.032295 14.751 117.057205 8.934 118.065086 7.314 119.072914 8.699 120.068024 34.777 122.005707 4.388 123.013618 10.016 124.021439 34.976002 125.016647 16.363001 130.064957 4.805 131.060272 11.945 132.067902 9.276 132.080643 30.07 133.063477 7.527 133.076141 8.015 134.071014 5.378 134.083725 7.518 137.016388 5.952 138.024139 6.176 139.032349 30.917 140.027954 6.034 144.080688 12.424 147.091873 10.653 148.074509 10.277 149.016693 5.362 154.043488 4.817 156.977707 5.963 158.071228 5.913 162.091736 15.084 163.099274 30.370001 164.027863 31.764999 165.035568 4.202 166.043533 100.0 167.051315 3.957 170.963089 5.261 173.523499 7.354 177.102524 22.921 178.110397 41.972 179.038971 7.26 181.054794 5.337 189.023438 7.391 191.038971 8.91 202.097672 4.672 206.050278 4.488 207.079575 9.279 208.087799 7.368 209.082642 9.498 211.099182 5.334 222.090454 10.925 223.099091 5.043 229.054977 10.73 235.09848 17.903999 236.106247 21.809999 237.114502 9.148 246.091064 4.59 247.098557 20.240999 248.10553 6.324 249.113495 10.08 250.118622 4.821 255.070724 14.373 257.085571 4.238 264.12442 7.456 269.087097 4.095 281.085785 5.019 282.082123 22.315001 289.121063 6.39 293.141937 7.058 294.149292 11.219 296.095581 6.833 297.093933 17.74 309.093231 7.032 310.097137 27.812 311.108734 23.164 323.108765 24.018999 324.117065 6.323 325.123291 8.236 369.150116 5.573 END IONS BEGIN IONS TITLE=CCMSLIB00010151298 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151298 SCANS=21574 42.033844 1.051 43.041725 0.392 53.03862 0.385 54.033905 0.092 55.054134 4.262 56.049385 18.278 56.05249 0.592 57.069736 0.255 63.022938 0.222 65.038567 0.106 67.041656 0.112 67.054085 1.731 68.049393 0.605 68.062019 0.348 69.057076 0.207 70.065102 0.12 80.049423 1.16 82.065002 1.343 83.072868 1.4 84.073921 0.605 84.080551 100.0 84.082985 0.598 84.086388 2.203 84.089409 2.134 84.092239 1.08 84.095604 0.43 84.099113 0.234 85.083549 0.185 85.088562 1.445 90.033813 0.106 91.041557 0.152 91.054123 0.169 94.065048 0.179 95.060303 0.252 96.044319 0.101 98.060036 0.141 100.075684 0.078 103.054047 0.1 106.065117 0.085 108.044327 0.593 109.052238 0.089 117.057182 0.117 118.065018 0.604 122.059975 0.125 123.055267 0.181 125.070839 0.106 126.071075 0.478 131.049133 0.098 132.047699 0.075 134.04747 0.111 134.060181 0.088 135.055252 2.998 135.05835 0.084 137.070892 0.094 143.966812 0.438 144.020813 0.377 146.059937 0.866 148.075531 0.105 149.070847 0.116 149.711197 0.233 149.713409 0.095 149.715271 0.488 149.718307 0.161 150.058273 2.743 150.07869 0.543 161.070953 0.134 163.086426 0.563 173.51767 0.233 173.521759 0.277 173.523499 0.312 173.52681 0.292 173.529877 0.235 174.091431 0.553 189.102249 0.203 190.110077 0.345 191.117889 7.24 255.079895 2.34 290.552124 0.191 291.037415 0.12 291.042114 0.089 291.048737 0.261 291.056946 25.745001 295.065308 0.72 304.039429 0.343 317.03656 2.714 442.101715 2.817 END IONS BEGIN IONS TITLE=CCMSLIB00010151299 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151299 SCANS=21575 42.033749 0.755 55.054035 4.262 56.04929 18.278 56.05249 0.592 57.069672 0.255 67.05394 1.731 68.049225 0.239 69.056961 0.207 82.064796 0.848 83.072723 0.422 84.073921 0.605 84.080452 100.0 84.086388 2.203 84.089409 2.134 84.092239 1.08 84.095604 0.43 84.099113 0.234 85.083549 0.185 126.071075 0.478 143.966766 0.438 144.020813 0.377 149.711197 0.233 149.714874 0.239 150.058136 1.935 173.51767 0.233 173.521759 0.277 173.526855 0.292 173.529877 0.235 191.117844 2.8 255.079987 2.34 290.552124 0.191 291.057098 25.745001 295.065308 0.72 304.039429 0.343 317.03656 2.714 442.101715 2.817 END IONS BEGIN IONS TITLE=CCMSLIB00010151300 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151300 SCANS=21576 42.033749 0.755 55.054043 4.262 56.049297 18.278 56.05249 0.592 57.069672 0.255 67.053955 1.731 68.049225 0.239 69.056961 0.207 82.064857 0.848 83.072723 0.422 84.080467 100.0 84.086372 2.203 84.089401 1.824 84.092224 1.08 84.095573 0.392 84.099113 0.234 85.083549 0.185 126.071098 0.478 143.966766 0.438 144.020767 0.357 149.714874 0.239 150.058319 0.355 173.529877 0.235 191.118011 0.393 END IONS BEGIN IONS TITLE=CCMSLIB00010151301 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151301 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151301 SCANS=21577 55.053986 0.593 56.049232 2.94 67.053841 0.241 82.064636 0.347 84.073891 0.658 84.080376 100.0 84.086479 2.26 84.089378 2.322 84.092194 1.042 84.095634 0.468 126.071045 0.372 144.020859 0.411 150.057999 2.106 173.517715 0.254 173.526855 0.318 191.117752 3.048 255.079849 2.547 291.056793 18.243999 295.064911 0.502 317.036285 2.049 442.102203 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010151302 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151302 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151302 SCANS=21578 56.049347 1.277 84.07402 0.432 84.080559 100.0 84.086159 1.746 84.089539 1.38 84.092392 1.008 149.711197 0.574 150.058334 2.756 173.517609 0.499 173.521759 0.684 191.118103 1.536 255.080307 2.612 290.552124 0.47 291.057312 63.549999 295.065552 1.776 304.039429 0.846 317.036774 6.698 442.101654 6.954 END IONS BEGIN IONS TITLE=CCMSLIB00010151303 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151303 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151303 SCANS=21579 42.033749 0.755 55.054043 4.262 56.049297 18.278 56.05249 0.592 56.054058 0.4 57.069672 0.255 67.053955 1.731 68.049225 0.239 69.056961 0.207 82.064857 0.848 83.072723 0.422 84.080467 100.0 84.086372 2.203 84.089401 1.824 84.092224 1.08 84.095573 0.392 84.099113 0.234 85.083549 0.185 126.071098 0.478 143.966766 0.438 144.020767 0.357 150.058319 0.355 173.529877 0.235 191.118011 0.393 END IONS BEGIN IONS TITLE=CCMSLIB00010151304 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151304 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151304 SCANS=21580 55.053986 0.593 56.049232 2.94 67.053841 0.241 82.064636 0.347 84.073891 0.658 84.080376 100.0 84.086479 2.26 84.089378 2.322 84.092194 1.042 84.095634 0.468 126.071045 0.372 144.020859 0.411 150.057999 2.106 173.517715 0.254 191.117752 3.048 255.079849 2.547 291.056793 18.243999 295.064911 0.502 317.036285 2.049 442.102203 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010151305 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Danirixin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1 INCHIAUX=NGYNBSHYFOFVLS-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151305 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151305 SCANS=21581 56.049347 1.277 84.07402 0.432 84.080559 100.0 84.086159 1.746 84.089539 1.38 84.092392 1.008 149.711197 0.574 150.058334 2.756 173.521759 0.684 191.118103 1.536 255.080307 2.612 290.552124 0.47 291.057343 63.549999 295.065552 1.776 304.039429 0.846 317.036774 6.698 442.101654 6.954 END IONS BEGIN IONS TITLE=CCMSLIB00010151306 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151306 SCANS=21582 41.026054 2.731 42.033802 4.808 44.049446 3.509 52.018246 1.927 55.017715 18.061001 56.049412 34.472 58.064907 69.488998 58.068352 2.247 65.038559 28.089001 70.064812 100.0 70.06926 4.043 70.071289 3.12 71.072685 5.857 72.08049 21.872999 80.013008 1.248 81.044579 3.244 82.06485 2.476 84.068169 1.006 84.080421 6.688 85.075653 5.261 90.033783 1.491 91.054131 4.993 92.036865 5.057 92.049423 18.811001 93.057335 1.222 97.0756 15.585 98.083878 1.202 99.0914 33.554001 105.044678 1.62 106.039864 2.684 107.02388 3.3 109.039368 33.521999 110.059921 10.959 111.025948 2.746 117.05706 2.976 118.052498 2.26 118.065025 4.164 119.060272 1.63 122.059708 5.404 124.055733 1.931 125.034439 1.326 128.049423 0.876 134.034927 1.301 135.01886 2.734 135.047714 32.139 136.043091 1.49 136.055405 2.06 137.063461 9.399 143.060486 1.65 145.052185 1.419 145.075745 2.395 146.05983 13.697 149.050735 3.025 149.714203 4.325 149.717087 5.635 150.070984 3.111 151.054001 14.561 151.066879 2.002 152.074631 2.182 153.044769 1.37 156.080597 2.25 157.063477 0.974 164.070358 7.269 170.071335 6.341 171.055344 3.804 173.515945 2.579 173.520493 3.454 173.523209 3.9 173.526764 3.735 173.534821 1.899 174.114822 2.63 175.054123 4.724 176.049484 2.404 180.055634 4.374 193.113541 3.692 194.120544 3.015 196.074188 1.17 197.082214 5.512 198.06636 1.418 200.082397 4.175 202.065033 10.094 203.072937 11.593 213.057068 1.011 216.057083 2.872 217.065247 1.998 224.06926 0.956 224.081589 1.136 225.077377 73.267998 228.056641 2.409 228.068176 7.409 229.07605 9.083 230.071548 1.553 237.078293 3.674 239.07338 2.445 240.068802 3.718 241.094528 1.946 249.077408 2.579 251.092667 2.675 256.062927 1.368 256.075012 1.356 257.070953 96.077003 257.082916 1.726 258.077606 1.958 261.077148 3.105 263.079987 1.419 263.086365 2.86 267.067719 15.918 269.083771 11.247 277.071686 1.942 279.087921 22.827999 282.079071 0.913 283.089355 3.798 284.09314 0.949 297.098541 5.751 326.140503 2.839 332.095276 5.851 348.124695 4.303 349.121277 2.962 362.128845 2.41 363.136383 5.181 375.136566 5.909 376.144653 5.777 377.152222 14.253 383.128845 2.331 389.14917 2.291 390.15802 2.946 402.136444 3.152 403.131409 34.189999 403.167297 1.187 418.178528 2.388 429.146759 3.588 431.163483 5.412 433.201599 7.14 434.209106 9.093 468.212189 2.269 488.219971 66.742996 END IONS BEGIN IONS TITLE=CCMSLIB00010151307 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151307 SCANS=21583 42.033737 4.808 44.049408 3.509 55.01767 18.061001 56.049286 21.409 58.064903 69.488998 58.068352 2.247 70.064789 100.0 70.06926 4.043 70.071289 3.12 71.072685 5.857 72.080452 21.872999 81.044579 3.244 82.06485 2.476 84.080421 6.688 85.075653 5.261 91.053993 2.034 97.0756 15.585 99.09127 33.554001 106.039848 2.684 109.03936 33.521999 110.059906 10.959 111.025948 2.746 117.056953 2.976 118.064987 2.837 122.059708 5.404 124.055733 1.931 135.047714 32.139 136.055405 2.06 137.063461 9.399 145.075745 2.395 146.059753 13.697 149.050735 3.025 150.070984 3.111 151.066879 2.002 152.074631 2.182 156.080597 2.25 164.070358 7.269 173.515945 2.579 173.519897 3.454 173.522247 3.348 173.527542 3.735 173.534821 1.899 174.114822 2.63 193.113541 3.692 194.120544 3.015 197.082016 2.112 200.082397 4.175 216.057083 2.872 217.065247 1.998 225.077484 64.223999 228.056641 2.409 237.078293 3.674 239.07338 2.445 240.068802 3.718 241.094528 1.946 249.077408 2.579 251.092575 2.675 257.071106 96.077003 258.077118 1.958 261.07724 3.105 263.086365 2.86 267.067719 15.918 269.083771 11.247 277.071686 1.942 279.087921 22.827999 283.089355 3.798 297.098541 5.751 326.140503 2.839 332.095276 5.851 348.124695 4.303 349.121277 2.962 362.128845 2.41 363.136383 5.181 375.136566 5.909 376.144653 5.777 377.152222 14.253 383.128845 2.331 389.14917 2.291 390.15802 2.946 402.13678 3.152 403.131561 30.931999 418.178528 2.388 429.146759 3.588 431.163483 5.412 433.201599 7.14 434.209106 9.093 468.212189 2.269 488.219971 66.742996 END IONS BEGIN IONS TITLE=CCMSLIB00010151308 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151308 SCANS=21584 42.033768 5.004 44.049408 3.653 55.017712 18.798 56.049351 22.283001 58.064987 72.325996 70.064934 78.855003 71.07283 6.096 72.080566 22.766001 81.044579 3.376 82.065033 2.577 84.080635 4.828 85.075737 4.827 91.053993 2.117 97.075806 6.521 99.091476 17.851999 106.039848 2.794 109.03949 34.890999 110.059906 11.406 117.056953 3.098 118.064987 2.953 122.060013 5.624 124.055733 2.01 135.047836 33.452 136.055405 2.144 137.063461 9.783 145.075943 2.493 146.059967 14.256 149.050735 3.148 150.07132 3.238 151.066879 2.084 152.074631 2.271 156.080826 2.342 164.070618 7.566 173.516525 2.684 173.522247 3.485 173.534821 1.977 174.115067 2.242 193.11377 2.41 197.082016 2.198 200.082397 4.345 216.057083 2.989 217.065247 2.08 225.077698 66.846001 228.056641 2.508 237.078293 3.824 239.07338 2.545 240.068802 3.87 249.077408 2.684 251.092575 2.785 257.07132 100.0 258.077118 2.038 261.07724 3.232 263.086365 2.977 267.06839 15.114 269.084198 11.706 279.088501 20.577999 283.089355 3.953 297.099274 5.683 332.095276 6.09 348.124969 4.479 349.121277 3.083 362.128845 2.509 363.137573 5.392 375.137665 4.554 376.145691 3.764 377.154083 6.724 383.128845 2.426 402.136719 2.469 403.132996 13.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151309 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151309 SCANS=21585 70.064827 2.98 111.025925 3.44 173.515244 3.154 173.519882 4.894 488.220184 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151310 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151310 SCANS=21586 42.033688 2.94 55.017548 6.628 56.049179 13.108 58.064789 52.054001 58.068352 2.247 70.064682 100.0 70.06926 4.043 70.071289 3.12 71.072487 4.403 72.08033 19.775999 82.064598 1.839 84.080269 6.688 85.075577 5.261 97.075516 15.585 99.091171 33.554001 109.039078 16.004999 111.025963 2.746 122.05883 1.91 135.04718 7.116 145.075485 1.816 146.059525 12.621 150.070633 2.941 156.080338 2.109 164.069839 3.618 173.519897 3.454 173.527542 3.735 174.114609 2.63 193.113388 3.692 194.120544 3.015 225.076736 19.103001 241.094528 1.946 257.07019 22.296 267.067108 15.918 269.082886 5.456 277.071686 1.942 279.087402 22.827999 297.097839 5.751 326.140503 2.839 348.12439 3.541 363.135071 4.662 375.135742 5.909 376.144012 5.777 377.151398 14.253 389.14917 2.291 390.15802 2.946 402.136841 3.152 403.130981 30.931999 418.178528 2.388 429.146759 3.588 431.163483 5.412 433.201599 7.14 434.209106 9.093 468.212189 2.269 488.21875 11.591 END IONS BEGIN IONS TITLE=CCMSLIB00010151311 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151311 SCANS=21587 42.033768 5.004 44.049408 3.653 55.017712 18.798 56.049351 22.283001 58.064987 72.325996 70.064934 78.855003 71.07283 6.096 72.080566 22.766001 81.044579 3.376 82.065033 2.577 84.080635 4.828 85.075737 4.827 91.053993 2.117 97.075806 6.521 99.091476 17.851999 106.039848 2.794 109.03949 34.890999 110.059906 11.406 117.056953 3.098 118.064987 2.953 122.060013 5.624 124.055733 2.01 135.047836 33.452 136.055405 2.144 137.063461 9.783 145.075943 2.493 146.059967 14.256 149.050735 3.148 150.07132 3.238 151.066879 2.084 152.074631 2.271 156.080826 2.342 164.070618 7.566 173.516525 2.684 173.534821 1.977 174.115067 2.242 193.11377 2.41 197.082016 2.198 200.082397 4.345 216.057083 2.989 217.065247 2.08 225.077698 66.846001 228.056641 2.508 237.078293 3.824 239.07338 2.545 240.068802 3.87 249.077408 2.684 251.092575 2.785 257.07132 100.0 258.077118 2.038 261.07724 3.232 263.086365 2.977 267.06839 15.114 269.084198 11.706 279.088501 20.577999 283.089355 3.953 297.099274 5.683 332.095276 6.09 348.124969 4.479 349.121277 3.083 362.128845 2.509 363.137573 5.392 375.137665 4.554 376.145691 3.764 377.154083 6.724 383.128845 2.426 402.136719 2.469 403.132996 13.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151312 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151312 SCANS=21588 70.064827 2.98 111.025925 3.44 173.515244 3.154 488.220184 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151313 PEPMASS=488.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Avitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cc(Oc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc3c2cc[nH]3)ccc1 INCHI=InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) INCHIAUX=UOFYSRZSLXWIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151313 SCANS=21589 42.033688 2.94 55.017548 6.628 56.049179 13.108 58.064789 52.054001 58.068352 2.247 70.064682 100.0 70.06926 4.043 70.071289 3.12 71.072487 4.403 72.08033 19.775999 82.064598 1.839 84.080269 6.688 85.075577 5.261 97.075516 15.585 99.091171 33.554001 109.039078 16.004999 111.025963 2.746 122.05883 1.91 135.04718 7.116 145.075485 1.816 146.059525 12.621 150.070633 2.941 156.080338 2.109 164.069839 3.618 173.527542 3.735 174.114609 2.63 193.113388 3.692 194.120544 3.015 225.076736 19.103001 241.094528 1.946 257.07019 22.296 267.067108 15.918 269.082886 5.456 277.071686 1.942 279.087402 22.827999 297.097839 5.751 326.140503 2.839 348.12439 3.541 363.135071 4.662 375.135742 5.909 376.144012 5.777 377.151398 14.253 389.14917 2.291 390.15802 2.946 402.136841 3.152 403.130981 30.931999 418.178528 2.388 429.146759 3.588 431.163483 5.412 433.201599 7.14 434.209106 9.093 468.212189 2.269 488.21875 11.591 END IONS BEGIN IONS TITLE=CCMSLIB00010151314 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151314 SCANS=21590 41.026119 0.091 41.038521 0.374 42.033909 0.221 50.015205 0.585 51.02301 15.632 52.018257 0.455 53.038582 0.546 55.054218 3.194 56.049335 0.4 58.065212 0.207 63.022976 0.275 65.038651 0.147 66.033768 0.348 67.041611 1.199 67.054329 0.253 74.015175 0.142 75.022995 0.127 76.030785 0.16 77.038559 0.965 78.033859 16.606001 78.035889 0.28 78.04641 0.35 79.041626 1.245 79.054276 0.12 80.049416 1.885 83.049149 0.737 87.022919 0.151 89.038666 0.295 91.054176 4.679 93.044685 5.964 93.057045 0.179 94.052536 3.844 95.036659 0.237 95.049187 2.831 95.06041 11.525 95.06321 0.158 96.040749 0.199 96.044411 40.682999 96.047325 0.561 96.050911 0.342 98.015205 0.104 102.046463 0.558 103.054253 1.091 104.049461 11.064 105.033447 3.778 105.044731 0.694 105.069923 0.244 106.065155 0.627 107.060394 4.669 108.05555 0.269 110.060211 0.161 111.055298 0.376 113.038582 0.184 115.054268 2.376 116.0495 0.606 116.062134 0.777 117.057396 0.976 117.069878 1.438 118.065132 1.404 119.060371 1.264 120.055573 0.234 121.039688 47.275002 121.041794 0.473 121.044922 0.381 121.048012 0.597 121.06002 0.374 121.075989 0.129 126.046516 0.434 127.054276 0.188 128.062134 3.649 129.069763 0.246 130.065216 1.556 130.076477 0.239 131.04921 0.484 131.06041 0.322 131.073135 0.324 131.085587 1.04 132.080811 0.566 133.076508 0.25 134.047531 0.107 135.055496 0.602 135.091797 1.361 136.050644 0.81 137.038742 0.146 139.054413 0.982 140.049637 0.565 140.062393 0.114 141.069946 1.845 142.065277 0.197 143.060333 0.205 143.07309 5.745 143.085678 1.231 144.04451 1.711 144.080734 0.566 145.064758 0.302 145.088882 0.177 145.101212 0.622 147.055496 0.963 147.091797 0.371 148.063202 0.634 149.107483 1.563 149.708984 0.206 149.714081 0.321 149.716171 0.383 149.723557 0.156 149.725769 0.146 150.04657 0.313 152.062302 0.141 155.060135 0.32 156.080841 0.253 157.076065 0.161 157.088821 0.246 158.059891 0.212 158.096634 12.285 158.111649 0.216 159.091827 1.089 159.104767 0.434 160.050674 0.184 160.112152 1.463 161.038742 0.197 163.054413 0.471 164.049667 0.503 164.062241 0.1 165.070206 0.137 166.065414 1.218 167.073257 1.431 168.068497 0.249 168.081192 0.593 169.076141 0.25 173.096085 0.439 173.52063 0.161 173.524475 0.247 173.526474 0.105 177.102478 2.261 180.081161 0.431 181.076447 0.531 182.084244 0.107 182.096466 0.118 183.091995 1.058 186.091522 2.722 188.049881 0.154 192.068542 0.148 192.081696 0.222 193.076111 0.374 194.071472 0.184 194.083786 0.24 195.09198 2.423 196.087219 8.788 196.099762 0.13 205.076172 0.118 206.08403 0.301 207.092102 1.208 208.087296 0.302 208.099838 0.582 209.095215 0.711 209.10762 1.011 209.112045 0.233 210.102844 1.855 211.087738 0.207 219.092072 0.252 221.070816 0.253 235.08638 0.21 235.123459 1.35 236.082565 0.693 237.090164 4.211 237.139053 0.556 238.097885 16.413 238.13446 0.133 250.097366 0.231 252.149887 1.126 262.134125 0.325 280.072968 0.657 280.087372 0.608 280.144928 100.0 280.203003 0.528 280.217407 0.77 280.237976 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010151315 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151315 SCANS=21591 41.038521 0.374 42.033836 0.203 51.022892 1.153 53.038506 0.546 55.054199 3.194 56.049335 0.4 58.065212 0.207 66.033699 0.348 67.041512 1.134 67.054329 0.253 77.038506 0.965 78.033745 4.837 79.04155 1.144 80.04937 1.885 83.049149 0.737 91.054153 4.679 93.044647 5.964 93.057045 0.179 94.052513 3.844 95.049126 2.831 95.060326 10.25 96.044289 28.1 96.050911 0.342 103.054207 0.973 104.049446 11.064 105.033447 3.778 105.044655 0.694 105.069923 0.244 106.065109 0.627 107.060333 4.669 108.05555 0.269 111.055298 0.376 115.054192 2.376 116.049416 0.576 116.062096 0.246 117.057358 0.976 117.069878 1.438 118.065125 1.404 119.060349 1.264 120.055573 0.234 121.039627 47.275002 121.048012 0.597 121.06002 0.374 128.062119 3.649 129.069763 0.246 130.065201 1.556 130.076477 0.239 131.04921 0.484 131.06041 0.322 131.073135 0.324 131.085571 1.04 132.080811 0.566 133.076508 0.25 135.055527 0.602 135.091797 1.361 136.050644 0.81 141.069916 1.845 143.060333 0.205 143.073074 5.745 143.085678 1.231 144.044495 1.711 144.080734 0.566 145.064758 0.302 145.088882 0.177 145.101212 0.622 147.055496 0.963 147.091797 0.371 148.063202 0.634 149.107483 1.563 155.060135 0.32 156.080795 0.253 157.075958 0.161 157.088745 0.164 158.059555 0.212 158.096603 10.575 158.111649 0.216 159.091782 1.029 159.104767 0.434 160.112152 1.463 167.073318 0.985 168.081299 0.593 169.076019 0.25 173.096085 0.439 173.52063 0.161 173.524277 0.247 177.102478 2.261 180.081177 0.431 181.076508 0.531 183.09201 1.058 186.091522 2.722 192.081696 0.222 193.075928 0.374 194.083786 0.24 195.09201 2.423 196.087219 8.788 206.08403 0.301 207.092133 1.208 208.099838 0.582 209.095215 0.711 209.10762 1.011 209.112045 0.233 210.102798 1.855 211.087738 0.207 219.092072 0.252 221.070496 0.253 235.08638 0.21 235.123459 1.35 236.082672 0.693 237.090271 3.591 237.139053 0.505 238.097885 12.71 250.097366 0.231 252.149887 1.126 262.134125 0.325 280.072968 0.657 280.087372 0.608 280.144928 100.0 280.203003 0.528 280.217407 0.77 280.237976 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010151316 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151316 SCANS=21592 41.038521 1.075 42.033836 0.583 51.022892 3.311 53.038506 1.567 55.05415 9.175 56.049335 1.149 58.065094 0.593 66.033699 1.0 67.041473 3.257 77.03849 2.771 78.033699 13.895 79.041504 3.287 80.049309 5.416 83.04908 1.702 91.054108 13.442 93.044601 17.132 94.052467 11.041 95.049103 8.131 95.060265 25.915001 96.044258 80.716003 96.050911 0.981 103.054169 2.796 104.0494 31.783001 105.033401 7.599 105.044678 1.993 105.069923 0.702 106.065071 1.802 107.06028 13.412 108.05555 0.772 111.055122 1.081 115.054169 6.826 116.049294 1.655 116.062096 0.705 117.057365 2.803 117.069817 4.13 118.065025 2.728 119.060295 3.632 120.055489 0.673 121.039581 100.0 121.048012 1.714 121.059875 0.84 128.062073 10.483 129.069763 0.705 130.065125 4.471 130.076477 0.687 131.049286 1.185 131.06041 0.925 131.07312 0.657 131.085541 2.207 132.080505 0.653 135.05542 1.198 135.091736 2.404 136.050552 1.199 141.06987 5.3 143.073059 16.502001 143.08548 1.52 144.044495 4.915 144.080795 1.625 145.064697 0.868 145.101013 0.71 147.055527 2.766 148.063263 1.581 149.107391 1.784 155.060226 0.919 156.080795 0.726 158.096649 14.255 158.111649 0.619 159.091797 1.252 160.112381 0.891 167.073196 2.828 168.081284 1.702 169.075912 0.717 173.524811 0.598 177.102615 1.294 180.081177 1.239 181.07695 0.949 183.092117 2.228 186.091644 1.784 192.08252 0.639 193.075974 1.073 194.083374 0.568 195.092056 5.881 196.087341 17.934999 206.084229 0.611 207.09201 3.47 209.095215 2.042 209.112045 0.67 210.102615 1.964 219.092072 0.725 235.123627 0.875 236.083023 1.99 237.090668 3.108 238.09819 4.602 280.145569 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010151317 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151317 SCANS=21593 95.060181 0.759 105.032982 0.245 121.03933 3.615 158.096268 0.511 160.111908 0.754 173.523148 0.239 177.102371 0.824 186.091171 0.38 196.086731 0.438 237.090103 0.224 238.097794 2.826 252.14978 0.585 280.072968 0.657 280.087372 0.608 280.144928 100.0 280.203003 0.528 280.217407 0.77 280.237976 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010151318 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151318 SCANS=21594 55.054302 3.265 58.065346 0.383 67.041733 0.417 67.054329 0.534 77.038567 0.442 78.033936 2.368 79.041916 0.328 80.0495 1.995 83.04921 1.559 91.05423 5.619 93.044777 4.89 93.057045 0.378 94.052605 4.331 95.049194 1.6 95.060394 21.681 96.044395 18.649 103.054298 0.762 104.049538 12.498 105.033508 7.992 105.044594 0.562 106.065155 1.156 107.060417 6.394 108.055557 0.351 111.055611 0.446 115.054237 2.51 116.049736 0.445 117.05735 1.162 117.069962 1.984 118.065186 2.971 119.060493 1.018 120.055656 0.471 121.03968 100.0 121.060127 0.791 128.06218 5.875 130.065308 2.102 131.049149 1.023 131.073151 0.685 131.085602 2.2 132.080933 1.197 133.076508 0.528 135.055603 1.274 135.091827 2.879 136.05069 1.714 141.069977 3.545 143.060333 0.434 143.07309 8.077 143.08577 2.604 144.04451 1.735 144.080673 1.068 145.064819 0.499 145.088882 0.374 145.101288 1.315 147.055435 0.838 147.091797 0.786 148.063156 1.34 149.107529 3.307 155.059998 0.425 157.075958 0.341 157.088745 0.346 158.059555 0.449 158.096603 22.368999 159.091782 2.177 159.104767 0.918 160.112228 3.095 167.0737 0.709 168.081329 1.231 169.076157 0.443 173.096085 0.929 173.52063 0.34 173.524933 0.522 177.102493 4.783 181.076233 1.124 183.091934 2.238 186.091553 5.757 192.080673 0.383 193.075867 0.499 194.084122 0.508 195.091965 5.125 196.087158 18.589001 206.083878 0.636 207.092316 1.608 208.099838 1.232 209.10762 2.139 210.102859 3.923 211.087738 0.439 221.070496 0.536 235.08638 0.444 235.123413 2.856 236.081741 0.566 237.090149 7.595 237.139053 1.068 238.09787 26.886 250.097366 0.489 252.149948 2.383 262.134125 0.688 280.144867 20.656 END IONS BEGIN IONS TITLE=CCMSLIB00010151319 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151319 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151319 SCANS=21595 41.038521 1.075 42.033836 0.583 51.022892 3.311 53.038506 1.567 55.054146 9.175 56.049335 1.149 58.065094 0.593 66.033699 1.0 67.041473 3.257 77.03849 2.771 78.033699 13.895 79.041504 3.287 80.049309 5.416 83.04908 1.702 91.054108 13.442 93.044594 17.132 94.05246 11.041 95.04908 8.131 95.060265 25.915001 96.044258 80.716003 96.050911 0.981 103.054169 2.796 104.0494 31.783001 105.033401 7.599 105.044678 1.993 105.069923 0.702 106.065071 1.802 107.060272 13.412 108.05555 0.772 111.055122 1.081 115.054169 6.826 116.049294 1.655 116.062096 0.705 117.057365 2.803 117.069817 4.13 118.065025 2.728 119.060295 3.632 120.055489 0.673 121.039581 100.0 121.048012 1.714 121.059875 0.84 128.062073 10.483 129.069763 0.705 130.065125 4.471 130.076477 0.687 131.049286 1.185 131.06041 0.925 131.07312 0.657 131.085541 2.207 132.080505 0.653 135.05542 1.198 135.091736 2.404 136.050552 1.199 141.06987 5.3 143.073044 16.502001 143.08548 1.52 144.044495 4.915 144.080795 1.625 145.064697 0.868 145.101013 0.71 147.055527 2.766 148.063263 1.581 149.107391 1.784 155.060226 0.919 156.080795 0.726 158.096619 14.255 158.111649 0.619 159.091797 1.252 160.112381 0.891 167.073196 2.828 168.081284 1.702 169.075912 0.717 177.102615 1.294 180.081177 1.239 181.07695 0.949 183.092117 2.228 186.091644 1.784 192.08252 0.639 193.075974 1.073 194.083374 0.568 195.092056 5.881 196.087326 17.934999 206.084229 0.611 207.09201 3.47 209.095215 2.042 209.112045 0.67 210.102615 1.964 219.092072 0.725 235.123627 0.875 236.083023 1.99 237.090668 3.108 238.09819 4.602 280.145569 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010151320 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151320 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151320 SCANS=21596 95.060181 0.759 105.032982 0.245 121.03933 3.615 158.096268 0.511 160.111908 0.754 173.523148 0.239 177.102371 0.824 186.091171 0.38 196.086731 0.438 237.090103 0.224 238.097824 2.826 252.14978 0.585 280.072968 0.657 280.087372 0.608 280.144928 100.0 280.203003 0.528 280.217407 0.77 280.237976 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00010151321 PEPMASS=280.144 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=MCE-DRUG NAME=APX-115 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCc1c(O)n(-c2ncccc2)nc1-c1ccccc1 INCHI=InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3 INCHIAUX=LQKQLKMTJOMCMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151321 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151321 SCANS=21597 55.054302 3.265 58.065346 0.383 67.041733 0.417 67.054329 0.534 77.038567 0.442 78.033936 2.368 79.041916 0.328 80.0495 1.995 83.04921 1.559 91.05423 5.619 93.044777 4.89 93.057045 0.378 94.052605 4.331 95.049194 1.6 95.060402 21.681 96.044403 18.649 103.054298 0.762 104.04953 12.498 105.033508 7.992 105.044594 0.562 106.065155 1.156 107.060417 6.394 108.055557 0.351 111.055611 0.446 115.054237 2.51 116.049736 0.445 117.05735 1.162 117.069962 1.984 118.065186 2.971 119.060493 1.018 120.055656 0.471 121.039688 100.0 121.060127 0.791 128.062149 5.875 130.065308 2.102 131.049149 1.023 131.073151 0.685 131.085602 2.2 132.080933 1.197 133.076508 0.528 135.055603 1.274 135.091827 2.879 136.05069 1.714 141.069977 3.545 143.060333 0.434 143.073074 8.077 143.08577 2.604 144.04451 1.735 144.080673 1.068 145.064819 0.499 145.088882 0.374 145.101288 1.315 147.055435 0.838 147.091797 0.786 148.063156 1.34 149.107529 3.307 155.059998 0.425 157.075958 0.341 157.088745 0.346 158.059555 0.449 158.096603 22.368999 159.091782 2.177 159.104767 0.918 160.112228 3.095 167.0737 0.709 168.081329 1.231 169.076157 0.443 173.096085 0.929 173.52063 0.34 177.102493 4.783 181.076233 1.124 183.091934 2.238 186.091553 5.757 192.080673 0.383 193.075867 0.499 194.084122 0.508 195.091965 5.125 196.087158 18.589001 206.083878 0.636 207.092316 1.608 208.099838 1.232 209.10762 2.139 210.102859 3.923 211.087738 0.439 221.070496 0.536 235.08638 0.444 235.123413 2.856 236.081741 0.566 237.090103 7.595 237.139053 1.068 238.097839 26.886 250.097366 0.489 252.149948 2.383 262.134125 0.688 280.144836 20.656 END IONS BEGIN IONS TITLE=CCMSLIB00010151322 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151322 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151322 SCANS=21598 40.508789 0.189 42.033928 0.161 51.023045 0.625 52.030846 0.311 53.0023 1.251 54.033909 0.226 55.017986 1.009 57.013599 6.58 58.010483 0.218 59.029259 0.312 62.512589 0.178 63.02301 0.709 65.038681 0.332 66.033905 1.638 68.997208 2.72 69.013687 0.155 69.033638 0.276 71.012901 0.353 71.029213 0.389 74.015182 1.103 75.02301 24.576 75.025482 0.27 76.026443 0.148 79.041748 0.254 80.013206 0.31 81.01358 1.715 81.044746 0.142 82.008789 0.257 82.028847 0.204 83.029236 6.446 87.023026 0.311 88.018265 0.358 91.054359 0.482 92.03701 0.231 93.033615 0.739 93.044846 15.603 94.052635 0.184 95.012878 0.161 95.029289 4.681 97.028465 0.157 97.044922 0.68 99.994972 0.56 101.002815 0.199 107.027206 0.138 107.029282 19.639999 107.032799 0.206 108.008179 0.531 108.024529 1.473 109.039803 0.159 109.044991 1.401 111.04422 0.668 111.04805 1.497 113.039864 16.791 113.042084 0.215 114.033981 0.432 115.005905 1.006 116.01368 0.255 119.04937 0.722 121.045013 1.727 122.037582 0.143 122.040276 13.226 123.024277 0.515 123.035461 12.823 123.038147 0.169 126.035126 0.729 127.005981 0.329 127.042931 4.212 128.013733 19.802999 128.016373 0.194 128.049667 0.545 129.02153 0.693 129.044907 0.811 131.029373 1.293 132.044678 0.194 133.045029 3.968 134.034195 0.281 134.040253 48.686001 134.042786 0.325 134.046188 0.399 135.043625 0.158 135.048126 0.253 136.055984 1.11 137.027344 0.473 139.019226 0.524 140.049789 0.242 145.016525 0.403 146.040314 0.375 147.048172 0.172 148.055984 5.455 149.040024 0.692 149.703415 0.204 149.712204 0.427 149.715378 0.71 149.718262 0.564 149.72052 0.292 149.727615 0.244 150.03537 0.153 152.014282 0.297 152.050827 0.365 156.044739 0.139 158.040375 2.278 159.024384 0.157 159.047989 0.157 160.003693 2.879 160.056015 0.859 162.024933 0.173 162.027283 0.532 162.031128 0.178 162.035263 78.236 162.043259 0.503 162.045578 0.166 162.051086 0.302 163.038635 0.385 164.050949 2.866 170.071655 0.535 171.055603 0.153 172.063416 0.171 173.051285 0.174 173.515884 0.401 173.520416 0.546 173.522141 0.616 173.524963 0.646 173.526978 0.173 175.067139 0.663 176.051086 1.194 186.0354 0.406 188.05101 0.729 189.046219 0.159 190.077805 0.512 191.08577 0.162 198.066376 0.329 199.03064 0.349 199.07431 0.542 203.062012 0.186 204.046082 1.173 206.025314 0.373 206.048431 0.345 206.061935 1.271 210.036057 0.161 214.030487 0.618 217.064896 0.358 218.073029 0.346 219.080765 0.235 226.054398 0.198 232.023605 0.235 232.027481 0.777 232.030228 0.793 232.041092 100.0 232.054779 0.644 232.05867 0.209 232.073761 0.708 232.077393 3.043 232.080673 0.708 233.044678 0.528 234.04335 0.368 234.056625 0.282 234.093887 0.377 242.061752 0.202 250.036346 0.45 250.039597 0.432 250.051651 79.335999 250.063828 0.284 250.066986 0.516 250.113068 0.319 251.054718 0.395 252.055664 0.195 253.04216 1.079 254.049698 31.355 254.065002 0.192 255.033569 0.145 260.048553 0.491 260.072479 31.860001 278.083527 7.988 280.029358 27.457001 304.029175 0.375 323.063141 1.008 513.113708 10.027 END IONS BEGIN IONS TITLE=CCMSLIB00010151323 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151323 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151323 SCANS=21599 93.044861 1.175 111.048149 0.677 115.006142 0.683 122.040405 2.294 127.043091 1.998 128.013885 21.165001 148.056503 0.653 160.003845 1.719 162.035477 18.924 162.051086 0.631 164.051132 3.52 173.515884 0.839 173.520416 1.142 173.524124 1.153 173.526733 1.259 206.061996 2.657 232.04129 100.0 232.073761 1.48 232.080673 1.48 233.044662 0.723 234.093887 0.789 250.051926 96.638 250.113068 0.667 251.054749 0.825 253.042465 2.255 254.049942 44.987 260.048553 1.026 260.072632 66.595001 278.083527 16.697001 280.029663 57.391998 304.029175 0.783 323.063141 2.108 513.113708 20.958 END IONS BEGIN IONS TITLE=CCMSLIB00010151324 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151324 SCANS=21600 93.044861 1.33 111.048149 0.767 115.006142 0.773 122.040405 2.596 127.043091 2.262 128.013885 23.959 148.056503 0.739 160.003845 1.946 162.035477 21.423 162.051086 0.714 164.051102 3.985 173.515884 0.949 173.520416 1.292 206.061966 3.008 232.04126 90.793999 250.051849 100.0 251.05455 0.883 253.042419 2.553 254.049881 50.926998 260.07251 4.342 278.083832 1.294 280.029541 64.970001 304.029175 0.886 323.062836 2.386 END IONS BEGIN IONS TITLE=CCMSLIB00010151325 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151325 SCANS=21601 173.525116 2.535 173.527298 3.045 232.041077 2.325 250.051422 2.161 260.072327 100.0 278.083221 35.443001 513.113708 50.688 END IONS BEGIN IONS TITLE=CCMSLIB00010151326 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151326 SCANS=21602 128.013809 1.456 162.035553 1.239 164.051193 1.173 173.523224 1.153 173.526123 1.189 206.062027 2.266 232.041306 100.0 232.073761 1.48 232.080673 1.48 233.044662 0.723 234.093887 0.789 250.052002 96.638 250.113068 0.667 251.054932 0.825 253.042542 1.645 254.050034 32.519001 260.048553 1.026 260.072784 66.595001 278.083801 16.697001 280.029907 31.202999 323.064056 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010151327 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151327 SCANS=21603 93.044861 1.33 111.048149 0.767 115.006142 0.773 122.040405 2.596 127.043091 2.262 128.013885 23.959 148.056503 0.739 160.003845 1.946 162.035492 21.423 162.051086 0.714 164.051102 3.985 173.520416 1.292 206.061966 3.008 232.04126 90.793999 250.051849 100.0 251.05455 0.883 253.042419 2.553 254.049881 50.926998 260.07251 4.342 278.083832 1.294 280.029541 64.970001 304.029175 0.886 323.062836 2.386 END IONS BEGIN IONS TITLE=CCMSLIB00010151328 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151328 SCANS=21604 173.525116 2.535 232.041077 2.325 250.051422 2.161 260.072327 100.0 278.08316 35.443001 513.113525 50.688 END IONS BEGIN IONS TITLE=CCMSLIB00010151329 PEPMASS=513.114 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=MCE-DRUG NAME=BMS-777607 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151329 SCANS=21605 128.013809 1.456 162.035553 1.239 164.051193 1.173 173.523224 1.153 206.062027 2.266 232.041306 100.0 232.073761 1.48 232.080673 1.48 233.044662 0.723 234.093887 0.789 250.052002 96.638 250.113068 0.667 251.054932 0.825 253.042542 1.645 254.050018 32.519001 260.048553 1.026 260.072815 66.595001 278.083801 16.697001 280.029877 31.202999 323.064056 0.725 END IONS BEGIN IONS TITLE=CCMSLIB00010151330 PEPMASS=363.129 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=MCE-DRUG NAME=AZD7762 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1 INCHI=InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1 INCHIAUX=IAYGCINLNONXHY-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151330 SCANS=21606 40.346592 0.164 42.033871 0.86 44.979412 1.085 51.022987 0.534 52.01823 0.334 53.038643 0.106 54.033886 0.056 55.004158 0.117 55.006683 0.132 55.054218 2.926 56.049454 15.622 56.054348 0.31 57.013523 0.101 57.069836 0.331 65.038559 0.141 67.041664 0.089 67.054161 1.564 68.049484 0.069 68.979332 0.869 69.057152 0.151 69.974625 0.113 70.065071 0.052 71.990234 0.264 75.022942 2.45 77.038597 0.518 82.065025 0.962 83.029137 0.115 84.073959 0.346 84.080734 100.0 84.083061 0.275 84.086044 1.873 84.089851 1.448 84.092491 0.984 84.095901 0.375 84.099266 0.223 91.054245 1.488 93.974609 0.308 95.049179 1.758 95.990273 0.24 97.044914 0.083 99.022911 0.115 99.091652 0.597 100.018265 0.073 101.038628 1.027 101.107384 23.183001 101.113449 0.496 101.119293 0.156 101.123146 0.198 102.033913 0.145 105.044762 0.273 107.029144 0.081 113.039742 0.171 116.049561 0.1 118.065163 0.127 119.049202 3.015 119.051811 0.056 120.044456 0.165 121.044846 3.231 122.040131 0.106 123.035255 0.138 124.055763 0.083 126.033806 0.243 127.041786 0.158 127.06469 0.252 127.086639 51.921001 127.088982 0.132 127.091965 0.11 127.095299 0.931 127.103882 0.383 127.10878 0.438 127.114937 0.178 128.049515 4.142 129.044769 2.851 130.04007 0.206 131.029221 0.08 133.044861 0.552 134.0401 0.084 135.047882 0.15 139.001312 0.057 144.044464 0.189 145.010712 0.498 146.0401 1.43 146.060104 0.624 148.044479 0.075 148.048782 0.149 148.055756 23.879 148.058441 0.353 148.062698 0.164 148.064728 0.09 149.709717 0.052 149.712463 0.081 149.715591 0.317 149.718384 0.112 154.040009 0.443 156.055603 0.259 158.040146 0.272 159.048035 0.107 161.063797 2.396 163.001358 0.534 164.050751 1.431 165.017059 4.846 167.032303 0.16 170.006073 0.564 172.021805 0.07 173.051147 0.088 173.521729 0.149 173.524719 0.173 174.035248 0.651 190.012375 4.017 191.020096 0.123 192.028122 4.052 194.043793 4.548 219.958771 0.155 219.973206 0.528 219.983017 0.476 220.010254 0.177 220.023117 68.211998 220.033112 0.103 220.035553 0.173 220.039276 0.082 220.041656 0.94 220.062668 0.304 220.073853 0.479 220.08783 0.159 237.049744 2.604 245.018646 1.046 245.943634 0.217 245.957199 0.206 245.980377 0.537 246.002701 33.012001 246.062866 0.214 263.028961 11.796 303.096832 0.697 320.034973 0.178 320.054688 0.181 320.12323 32.714001 320.212189 0.202 329.076782 0.136 346.102264 14.593 346.152618 0.122 363.128784 7.601 END IONS BEGIN IONS TITLE=CCMSLIB00010151331 PEPMASS=363.129 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=MCE-DRUG NAME=AZD7762 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1 INCHI=InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1 INCHIAUX=IAYGCINLNONXHY-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151331 SCANS=21607 40.346592 0.164 42.033836 0.86 55.004158 0.117 55.00708 0.132 55.054173 2.926 56.049416 15.622 56.054348 0.31 57.069801 0.331 65.038536 0.111 67.054131 1.564 69.057045 0.134 82.06498 0.962 84.073959 0.346 84.080727 100.0 84.086044 1.873 84.089851 1.448 84.092491 0.984 84.095901 0.375 84.099266 0.223 95.990318 0.157 99.091637 0.597 101.107384 23.183001 101.113449 0.496 101.119293 0.156 101.123146 0.198 121.04483 0.259 127.06469 0.252 127.086647 51.921001 127.095299 0.931 127.103882 0.383 127.10878 0.438 127.114937 0.178 148.055847 16.221001 158.040192 0.13 161.063797 2.396 165.017181 2.361 167.032303 0.16 173.520828 0.149 173.524475 0.173 174.035355 0.587 190.012619 3.476 192.028198 4.052 194.043808 4.548 219.958771 0.155 219.973206 0.528 219.983017 0.476 220.023209 68.211998 220.041656 0.94 220.062668 0.304 220.073853 0.479 220.08783 0.159 237.049744 2.604 245.018814 1.046 245.943634 0.217 245.957199 0.206 245.980377 0.537 246.002838 33.012001 246.062866 0.214 263.029053 11.796 303.096832 0.697 320.034973 0.178 320.054688 0.181 320.12323 32.714001 320.212189 0.202 329.076782 0.136 346.102264 14.593 346.152618 0.122 363.128784 7.601 END IONS BEGIN IONS TITLE=CCMSLIB00010151332 PEPMASS=363.129 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=MCE-DRUG NAME=AZD7762 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1 INCHI=InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1 INCHIAUX=IAYGCINLNONXHY-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151332 SCANS=21608 42.033813 0.86 55.007042 0.132 55.054161 2.926 56.049393 15.622 56.052574 0.267 56.054348 0.31 56.055832 0.169 57.069801 0.331 65.038536 0.111 67.054115 1.564 69.057045 0.134 82.064957 0.962 84.073959 0.346 84.080635 100.0 84.086174 1.873 84.089745 1.448 84.092331 0.984 84.095848 0.375 84.09922 0.223 95.990318 0.157 99.091606 0.597 101.107254 3.034 121.04483 0.259 127.086578 8.189 127.094948 0.142 148.055847 16.221001 158.040192 0.13 161.063797 2.396 165.017181 2.361 167.032303 0.16 173.524475 0.173 174.035355 0.587 190.012619 3.476 192.028198 4.052 194.043884 3.356 219.958771 0.155 219.973206 0.528 219.983139 0.476 220.023331 68.211998 220.063538 0.252 220.074173 0.479 245.018814 1.046 245.943634 0.217 245.957199 0.206 245.980377 0.537 246.002869 33.012001 246.062866 0.214 263.029572 1.355 END IONS BEGIN IONS TITLE=CCMSLIB00010151333 PEPMASS=363.129 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=MCE-DRUG NAME=AZD7762 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1 INCHI=InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1 INCHIAUX=IAYGCINLNONXHY-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151333 SCANS=21609 42.034016 0.13 55.004158 0.133 55.007126 0.123 55.054291 0.367 56.049561 2.152 67.054298 0.195 82.065132 0.157 84.080772 100.0 84.086075 1.686 84.089996 1.236 84.092575 0.99 84.095963 0.372 84.099327 0.212 99.091682 0.451 101.107353 22.1 101.113953 0.322 101.119293 0.177 101.123016 0.203 127.064606 0.272 127.086609 59.002998 127.095352 1.058 127.10363 0.436 127.108719 0.498 127.114937 0.202 194.043732 5.169 219.97319 0.314 219.982742 0.228 220.02301 53.799 220.041656 1.068 220.061935 0.345 220.073441 0.41 220.08783 0.181 237.049622 2.509 246.002502 3.843 263.028931 13.405 303.09671 0.793 320.123077 11.232 329.076782 0.154 346.102112 6.365 346.152618 0.139 363.128418 0.405 END IONS BEGIN IONS TITLE=CCMSLIB00010151334 PEPMASS=363.129 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=MCE-DRUG NAME=AZD7762 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1 INCHI=InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1 INCHIAUX=IAYGCINLNONXHY-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151334 SCANS=21610 40.346592 0.442 56.049652 0.708 84.080856 93.133003 84.085564 1.557 84.092819 0.723 101.10743 62.570999 101.113159 1.339 101.123268 0.533 127.064774 0.681 127.086723 100.0 127.104462 0.442 127.108864 0.815 173.520828 0.403 194.043839 6.374 220.023285 36.078999 237.049835 7.029 246.003479 0.879 263.029144 17.219 303.097015 1.511 320.034973 0.48 320.054688 0.488 320.123291 88.293999 320.212189 0.545 346.102325 39.386002 363.128815 20.516001 END IONS BEGIN IONS TITLE=CCMSLIB00010151335 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151335 SCANS=21611 41.038551 0.431 42.033894 0.066 43.017982 0.045 43.054211 0.434 44.049561 0.058 51.022984 0.066 53.00222 0.189 54.010075 0.087 55.017887 0.112 57.069763 0.721 63.022949 0.095 65.032448 0.061 65.035606 0.196 65.038574 65.542999 65.040596 0.715 65.044281 0.085 70.065033 0.047 72.044312 0.063 72.08075 0.071 74.01506 0.127 75.022934 0.065 80.025711 0.118 85.100983 1.443 93.033516 10.065 93.036186 0.115 98.036186 0.051 105.033455 0.258 110.059875 0.115 111.04409 9.34 111.048676 0.096 115.054268 0.114 121.024345 0.079 121.028435 21.794001 121.032738 0.191 121.039604 9.366 121.04203 0.052 121.044746 0.097 122.015099 0.069 122.036743 0.058 122.060074 0.167 129.069839 0.053 133.028397 0.064 138.09137 0.256 139.05423 0.215 141.069855 0.207 143.049133 0.069 148.995193 0.32 149.000824 0.205 149.010147 0.079 149.015961 0.679 149.023346 100.0 149.030411 0.677 149.034653 0.134 149.045547 0.347 149.051376 0.419 149.059418 0.163 149.715561 0.281 149.717606 0.198 150.046448 0.173 152.062073 0.106 153.069916 0.075 156.080719 0.125 157.064835 0.066 159.043991 0.045 163.054245 0.099 164.070892 0.366 165.069931 0.131 166.06517 0.082 166.122665 0.424 167.034119 0.184 167.049255 0.051 167.073013 0.114 168.057083 0.174 168.080872 0.055 169.06485 0.122 171.043961 0.045 171.080536 0.066 173.524704 0.164 173.52626 0.082 173.529312 0.136 174.046555 0.065 176.062164 0.429 177.057358 0.048 181.064865 0.08 183.068207 0.049 184.052078 0.403 195.067871 0.05 195.080673 0.055 196.051987 0.495 196.07579 0.084 197.059967 0.353 198.054977 0.098 199.075562 0.103 208.076401 0.16 210.091507 0.079 211.063019 0.171 212.070847 0.216 213.090897 0.05 220.076019 0.155 222.055069 0.074 222.091827 0.095 223.04039 0.114 223.075668 0.094 224.071091 0.479 224.107346 0.046 225.055023 0.428 225.078613 0.104 226.050079 0.142 232.07576 0.047 233.117859 0.584 234.055359 0.069 235.063156 0.046 238.086121 0.052 239.058121 0.115 239.094452 0.272 240.066147 0.187 240.102386 1.993 248.070724 0.077 250.086731 0.391 251.070175 0.052 252.06601 0.937 252.101959 0.067 266.082062 1.08 267.089233 0.52 268.09726 1.16 268.133514 0.072 269.10498 0.075 278.116974 0.048 281.104889 0.122 296.128845 1.92 398.234283 2.237 END IONS BEGIN IONS TITLE=CCMSLIB00010151336 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151336 SCANS=21612 41.038551 0.808 43.054211 0.813 53.002163 0.253 57.069763 1.351 65.038506 1.386 85.100983 2.705 93.033371 0.747 110.059875 0.215 111.044044 0.578 121.028397 6.276 121.039352 0.882 122.060112 0.234 138.091385 0.481 148.995193 0.6 149.000824 0.385 149.023315 100.0 149.045547 0.651 149.051376 0.786 149.059418 0.306 164.070892 0.685 166.122574 0.248 167.034119 0.345 173.525604 0.238 173.529312 0.255 197.060547 0.391 199.075699 0.193 208.076538 0.299 222.092163 0.179 223.04039 0.214 224.07132 0.898 225.055359 0.605 233.117859 1.095 239.058609 0.216 239.094498 0.509 240.067413 0.303 240.102753 3.175 250.086929 0.734 252.06633 1.756 266.082306 2.024 267.089478 0.787 268.097961 0.682 296.12912 3.6 398.234283 4.195 END IONS BEGIN IONS TITLE=CCMSLIB00010151337 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151337 SCANS=21613 41.038551 0.957 43.054207 0.964 53.002163 0.3 57.069782 1.601 65.038506 1.643 85.101067 0.327 93.033371 0.886 110.059875 0.255 111.044044 0.685 121.028397 7.438 121.039352 1.045 122.060112 0.278 138.0914 0.57 148.995422 0.64 149.000916 0.409 149.023392 100.0 149.045822 0.737 149.051254 0.72 149.059464 0.27 164.070892 0.812 166.123093 0.205 167.033691 0.216 173.528534 0.284 197.060547 0.463 199.075699 0.229 208.076538 0.355 222.092163 0.212 223.04039 0.253 224.07132 1.064 225.055359 0.717 239.058609 0.255 239.094498 0.603 240.067413 0.359 240.102753 3.763 250.086929 0.869 252.06633 2.081 266.082306 2.398 267.089722 0.932 268.097809 0.537 296.129639 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010151338 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151338 SCANS=21614 41.038548 0.225 43.054199 0.347 57.069775 0.823 85.100967 2.705 138.09137 0.242 148.995041 0.6 149.000732 0.332 149.02327 100.0 149.045425 0.651 149.051407 0.786 149.059387 0.306 166.122223 0.248 167.034286 0.345 173.529907 0.255 240.102722 1.008 267.08844 0.185 268.098053 0.682 296.129028 3.6 398.234406 2.785 END IONS BEGIN IONS TITLE=CCMSLIB00010151339 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151339 SCANS=21615 43.054253 0.239 57.069633 0.287 85.100983 2.842 148.995117 0.601 149.000809 0.415 149.023285 100.0 149.04538 0.559 149.051453 0.785 167.034164 0.346 173.525604 0.257 173.529449 0.268 233.117859 1.182 296.129089 2.975 398.234192 4.525 END IONS BEGIN IONS TITLE=CCMSLIB00010151340 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151340 SCANS=21616 41.038551 0.957 43.054207 0.964 53.002163 0.3 57.069782 1.601 65.038506 1.643 85.101067 0.327 93.033371 0.886 110.059875 0.255 111.044044 0.685 121.028404 7.438 121.039352 1.045 122.060112 0.278 138.0914 0.57 148.995422 0.64 149.000916 0.409 149.023392 100.0 149.045822 0.737 149.051254 0.72 149.059464 0.27 164.070892 0.812 166.123093 0.205 167.033691 0.216 173.528458 0.274 197.060547 0.463 199.075699 0.229 208.076538 0.355 222.092163 0.212 223.04039 0.253 224.07132 1.064 225.055359 0.717 239.058609 0.255 239.094498 0.603 240.067413 0.359 240.102737 3.763 250.086929 0.869 252.06633 2.081 266.082306 2.398 267.089722 0.932 268.097809 0.537 296.129639 0.705 END IONS BEGIN IONS TITLE=CCMSLIB00010151341 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151341 SCANS=21617 41.038548 0.225 43.054199 0.347 57.069775 0.823 85.100967 2.705 138.09137 0.242 148.995041 0.6 149.000732 0.332 149.02327 100.0 149.045425 0.651 149.051407 0.786 149.059387 0.306 166.122223 0.248 167.034286 0.345 173.529907 0.255 240.102722 1.008 267.08844 0.185 268.098053 0.682 296.129089 3.6 398.234406 2.785 END IONS BEGIN IONS TITLE=CCMSLIB00010151342 PEPMASS=398.233 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=MCE-DRUG NAME=302776-68-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 INCHI=InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 INCHIAUX=FDATWRLUYRHCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151342 SCANS=21618 85.10099 2.842 149.023285 100.0 173.525604 1.259 296.129272 2.995 398.234467 4.452 END IONS BEGIN IONS TITLE=CCMSLIB00010151343 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151343 SCANS=21619 40.018257 3.827 41.038654 1.332 43.017883 0.288 43.029095 0.512 45.033512 0.443 53.038467 1.628 53.997498 0.565 55.029064 3.661 57.033566 0.53 59.049149 2.446 65.013428 34.255001 66.021255 0.928 67.029053 10.98 68.025635 0.553 69.033432 6.67 71.049103 0.655 77.013397 2.453 81.033241 15.489 82.039894 1.932 83.04911 0.55 84.020531 0.442 85.028366 0.66 87.044014 2.167 92.024292 27.038 92.026794 0.279 94.039932 0.976 97.028389 4.961 98.984146 1.701 99.043999 1.133 101.0597 0.358 109.050781 1.71 111.044006 2.272 112.999756 4.386 119.035217 71.862999 119.037437 0.832 119.040329 0.626 129.054626 1.443 136.061722 100.0 136.064178 0.816 136.067947 0.703 137.045776 11.52 148.999802 0.484 149.715988 1.215 167.010513 1.2 173.516464 1.136 173.519165 1.517 173.522385 1.437 173.525757 1.277 173.527374 1.471 173.534698 0.521 176.994736 0.348 179.010452 0.386 179.045013 0.581 209.021103 3.744 209.055984 0.417 227.031815 1.672 321.049255 1.377 END IONS BEGIN IONS TITLE=CCMSLIB00010151344 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151344 SCANS=21620 53.038445 4.612 69.033173 2.544 81.033241 43.886002 111.043892 2.178 112.999672 6.012 119.035225 1.517 136.061661 100.0 137.045853 2.849 173.516464 3.219 173.519165 4.298 173.528229 4.169 173.534698 1.477 179.045013 1.645 209.021057 5.503 227.031799 4.737 321.049255 3.901 END IONS BEGIN IONS TITLE=CCMSLIB00010151346 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151346 SCANS=21622 53.038445 8.228 69.033173 4.539 81.033257 58.054001 112.999626 10.724 119.035225 2.705 136.061676 100.0 137.045853 5.083 173.516556 5.742 173.51973 7.667 END IONS BEGIN IONS TITLE=CCMSLIB00010151347 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151347 SCANS=21623 81.033218 43.886002 111.043892 2.178 112.999802 2.265 136.06163 100.0 173.527649 4.169 179.045013 1.645 209.021103 5.503 227.031845 3.907 321.049103 1.867 END IONS BEGIN IONS TITLE=CCMSLIB00010151348 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151348 SCANS=21624 81.033279 19.459999 136.061707 100.0 173.516373 3.137 173.529129 2.708 173.534698 1.504 209.02092 1.495 227.031769 4.822 321.049316 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010151349 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151349 SCANS=21625 53.038445 8.228 69.033173 4.539 81.033257 58.054001 112.999626 10.724 119.035225 2.705 136.061676 100.0 137.045853 5.083 173.51973 7.667 END IONS BEGIN IONS TITLE=CCMSLIB00010151350 PEPMASS=704.175 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=MCE-DRUG NAME=Inarigivir soproxil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1 INCHIAUX=CJCYTUJOSMYXLE-JDLSZIHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151350 SCANS=21626 81.033279 19.459999 136.061691 100.0 173.516373 3.137 173.534698 1.504 209.02092 1.495 227.031769 4.822 321.049316 3.972 END IONS BEGIN IONS TITLE=CCMSLIB00010151351 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151351 SCANS=21627 41.038666 0.435 41.521393 0.253 42.033878 2.13 43.017834 0.257 43.041798 0.047 44.049591 0.094 50.015179 0.537 51.022984 17.892 51.025215 0.04 53.002254 0.068 53.038628 1.023 54.010059 0.071 54.033909 0.052 55.017853 0.668 55.054298 0.21 56.049488 10.564 57.03352 0.363 57.057304 2.412 58.065125 1.13 62.015141 0.07 63.022945 0.563 64.030785 0.154 65.034851 0.06 65.038551 78.927002 65.041054 0.971 65.043846 0.247 65.047043 0.041 67.017952 0.05 67.041634 0.132 67.054184 1.633 68.049492 0.176 68.997154 0.075 70.028824 0.046 74.015121 0.114 75.022942 0.318 76.030754 0.146 77.038567 15.178 77.041153 0.159 78.033745 0.042 78.04641 0.549 79.041664 0.181 79.054077 1.312 80.049484 1.334 81.033478 1.125 81.05735 0.076 81.069893 0.058 82.041306 0.05 83.049057 0.2 88.039352 0.576 91.054222 2.837 92.025696 0.085 93.033501 39.449001 93.036461 0.423 93.039589 0.102 93.069855 2.812 94.028786 0.142 94.041313 0.152 94.065132 0.43 95.049141 15.407 95.05204 0.201 95.073021 0.085 96.044525 0.048 96.08091 0.049 97.064796 0.104 102.046432 1.009 103.04319 0.037 103.047348 0.057 103.050186 0.232 103.054207 46.411999 103.057419 0.482 103.061203 0.312 103.066551 0.234 103.069801 0.157 104.049484 0.912 105.033501 0.848 105.044731 2.604 105.057312 0.842 105.069839 1.941 106.041367 0.192 106.065155 0.057 107.04911 0.56 108.044426 0.223 109.028435 1.03 110.036247 0.458 111.035675 0.048 111.044052 55.075001 111.046364 0.139 111.048599 0.453 111.051704 0.476 111.057899 0.323 111.061752 0.232 111.066963 0.085 113.048241 0.036 118.065155 0.128 119.049278 0.096 120.080795 1.415 121.039635 0.211 121.064804 9.396 121.066948 0.045 121.070023 0.075 122.060089 0.256 123.044083 16.056999 123.049301 0.145 123.052719 0.082 123.067841 0.074 123.080528 0.045 124.051949 0.17 125.059906 0.211 130.065201 0.168 131.037949 0.077 131.049194 17.485001 131.051514 0.08 131.054962 0.126 131.05809 0.083 131.073059 0.037 132.044464 0.35 133.052261 0.761 133.064987 0.852 134.036316 0.093 134.060074 0.442 135.043976 0.087 136.039444 0.44 137.05983 0.131 137.927841 0.099 138.091476 0.05 139.006516 0.088 139.013779 0.284 139.018997 0.17 139.032715 0.145 139.039124 41.153 139.045364 0.195 139.048996 0.041 139.05162 0.086 139.05928 0.311 139.064438 0.299 139.071808 0.127 148.075745 1.204 149.052765 0.049 149.059784 8.63 149.066818 0.055 149.083542 0.047 149.715652 0.126 150.055084 0.379 151.062897 3.724 151.075623 2.974 152.07074 0.111 159.044357 0.235 166.043732 0.079 166.05336 0.299 166.060745 0.227 166.068375 0.039 166.073349 0.116 166.075714 0.248 166.078018 0.727 166.086411 100.0 166.094559 0.637 166.097061 0.229 166.099472 0.113 166.103714 0.053 166.109253 0.047 166.112885 0.265 166.116287 0.042 166.119537 0.276 166.128677 0.1 167.070663 0.198 170.917526 0.142 173.522903 0.065 173.52626 0.038 177.055038 1.022 188.928589 0.239 194.08168 0.239 195.065598 11.524 212.092316 5.105 END IONS BEGIN IONS TITLE=CCMSLIB00010151352 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151352 SCANS=21628 41.520538 0.208 42.033764 2.055 43.017754 0.607 53.038486 0.377 55.017704 0.714 56.049358 6.999 57.03352 0.858 57.057159 1.786 58.065006 0.947 65.038391 27.665001 65.04232 0.641 65.044518 0.584 67.054016 1.017 77.038452 1.006 79.054001 3.1 80.049316 0.202 81.033249 0.507 83.048843 0.278 88.039352 1.362 91.054024 1.432 93.033325 13.116 93.069672 2.627 95.04895 5.341 102.046318 0.245 103.054085 41.408001 103.06134 0.738 103.066551 0.554 103.069801 0.371 105.033386 0.721 105.044548 0.828 105.069839 4.587 107.049042 1.222 109.028366 0.807 110.036095 0.636 111.043983 63.898998 111.051811 1.125 111.057899 0.764 111.061752 0.547 111.066963 0.201 120.080757 1.159 121.039444 0.215 121.064743 7.967 123.044098 12.408 123.052719 0.194 125.059952 0.499 131.037949 0.183 131.049179 15.527 131.05809 0.195 133.05217 0.78 133.064987 2.014 134.059906 0.278 135.043976 0.205 137.927841 0.234 139.006516 0.209 139.013779 0.671 139.018997 0.402 139.039154 97.273003 139.05162 0.203 139.05928 0.736 139.064438 0.707 139.071808 0.299 148.075745 1.055 149.059921 6.608 151.062943 2.74 151.075623 7.029 152.07074 0.262 159.044357 0.555 166.043732 0.186 166.05336 0.706 166.060654 0.536 166.086578 100.0 166.112885 0.627 166.119537 0.653 166.128677 0.236 167.070663 0.467 170.917526 0.336 177.055038 2.416 188.928589 0.564 194.08168 0.564 195.065598 27.239 212.092316 12.068 END IONS BEGIN IONS TITLE=CCMSLIB00010151353 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151353 SCANS=21629 42.033741 3.216 43.017754 0.95 53.038486 0.591 55.017704 1.118 56.049324 10.953 57.03326 0.535 57.057129 2.795 58.064934 1.482 65.038383 43.294998 65.04232 1.003 65.044518 0.914 67.054016 1.592 77.038452 1.574 79.054001 4.852 80.049316 0.316 81.033249 0.793 83.048843 0.435 88.039154 1.022 91.054024 2.24 93.03331 20.525999 93.069672 4.111 95.04895 8.358 102.046318 0.384 103.05407 64.803001 103.06134 1.155 103.066551 0.867 103.069801 0.58 105.033386 1.128 105.044548 1.296 105.069733 7.178 107.048988 1.913 109.028366 1.263 110.036095 0.996 111.043938 100.0 111.051811 1.761 111.057899 1.196 111.061752 0.856 111.066963 0.314 120.080727 1.813 121.039444 0.337 121.064705 12.469 123.043961 19.417999 123.052719 0.304 131.049133 24.299999 131.05809 0.306 133.05217 1.221 133.064804 0.934 134.059906 0.435 135.043976 0.32 137.927841 0.366 139.039017 10.777 148.07576 1.651 149.059814 5.296 151.062881 4.289 166.086578 9.287 END IONS BEGIN IONS TITLE=CCMSLIB00010151354 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151354 SCANS=21630 41.520554 0.208 42.034004 0.207 56.049576 1.148 57.033569 0.854 57.057384 0.233 58.065319 0.223 65.038788 0.331 88.039391 1.4 93.033546 1.053 103.054306 1.702 105.069962 2.913 107.049164 0.517 111.044144 16.719 120.08091 0.218 121.064919 1.78 123.044174 10.657 125.059875 0.513 131.037949 0.188 131.049286 6.238 133.065002 2.071 139.013672 0.689 139.018845 0.306 139.039139 100.0 139.05162 0.208 139.059189 0.757 139.064224 0.727 139.072113 0.308 148.075714 0.486 149.059921 6.793 151.063782 0.193 151.075607 3.548 152.07074 0.269 159.044373 0.571 166.043732 0.192 166.053238 0.713 166.060287 0.326 166.086548 97.394997 166.112808 0.644 166.119461 0.671 166.128677 0.242 167.070724 0.463 170.917603 0.346 177.055023 1.966 195.065536 3.917 212.092545 0.56 END IONS BEGIN IONS TITLE=CCMSLIB00010151355 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151355 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151355 SCANS=21631 41.520527 0.208 57.033573 0.858 88.039413 1.17 103.054794 0.283 105.069977 0.926 111.044182 2.353 123.04425 5.083 125.060036 0.441 131.049377 0.809 133.065048 1.275 139.006516 0.209 139.013901 0.606 139.019104 0.402 139.0392 90.827003 139.059418 0.443 139.064682 0.634 139.071411 0.238 149.060013 2.929 151.075638 7.029 159.044342 0.368 166.053467 0.706 166.060867 0.536 166.086609 100.0 166.112976 0.501 166.119629 0.634 167.070618 0.467 170.917404 0.224 177.055038 2.416 188.928589 0.564 194.08168 0.564 195.065613 27.239 212.0923 12.068 END IONS BEGIN IONS TITLE=CCMSLIB00010151356 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151356 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151356 SCANS=21632 42.033741 3.216 43.017754 0.95 53.038486 0.591 55.017704 1.118 56.04932 10.953 57.03326 0.535 57.057129 2.795 58.064934 1.482 65.038383 43.294998 65.04232 1.003 65.044518 0.914 67.054016 1.592 77.038452 1.574 79.053993 4.852 80.049316 0.316 81.033249 0.793 83.048843 0.435 88.039154 1.022 91.054024 2.24 93.033302 20.525999 93.069672 4.111 95.04895 8.358 102.046318 0.384 103.05407 64.803001 103.06134 1.155 103.066551 0.867 103.069801 0.58 105.033386 1.128 105.044548 1.296 105.069748 7.178 107.048988 1.913 109.028366 1.263 110.036095 0.996 111.043938 100.0 111.051811 1.761 111.057899 1.196 111.061752 0.856 111.066963 0.314 120.080727 1.813 121.039444 0.337 121.064705 12.469 123.043961 19.417999 123.052719 0.304 131.049133 24.299999 131.05809 0.306 133.05217 1.221 133.064804 0.934 134.059906 0.435 135.043976 0.32 137.927841 0.366 139.039032 10.777 148.07576 1.651 149.059814 5.296 151.062881 4.289 166.086563 9.287 END IONS BEGIN IONS TITLE=CCMSLIB00010151357 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151357 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151357 SCANS=21633 41.520554 0.208 42.034004 0.207 56.049576 1.148 57.033569 0.854 57.057384 0.233 58.065319 0.223 65.038788 0.331 88.039391 1.4 93.033546 1.053 103.054306 1.702 105.069962 2.913 107.049164 0.517 111.044159 16.719 120.08091 0.218 121.064919 1.78 123.044182 10.657 125.059875 0.513 131.037949 0.188 131.049301 6.238 133.065002 2.071 139.013672 0.689 139.018845 0.306 139.039139 100.0 139.059189 0.757 139.064224 0.727 139.072113 0.308 148.075714 0.486 149.059937 6.793 151.063782 0.193 151.075623 3.548 152.07074 0.269 159.044373 0.571 166.043732 0.192 166.053238 0.713 166.060287 0.326 166.086548 97.394997 166.112808 0.644 166.119461 0.671 166.128677 0.242 167.070724 0.463 170.917603 0.346 177.054993 1.966 195.065521 3.917 212.092545 0.56 END IONS BEGIN IONS TITLE=CCMSLIB00010151358 PEPMASS=212.092 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=MCE-DRUG NAME=methyldopa [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=CJCSPKMFHVPWAR-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151358 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151358 SCANS=21634 41.520527 0.208 57.033573 0.858 88.039413 1.17 103.054794 0.283 105.069977 0.926 111.044212 2.353 123.044281 5.083 125.060036 0.441 131.049377 0.809 133.065048 1.275 139.006516 0.209 139.013901 0.606 139.019104 0.402 139.039215 90.827003 139.059418 0.443 139.064682 0.634 139.071411 0.238 149.060013 2.929 151.075653 7.029 159.044342 0.368 166.053467 0.706 166.060867 0.536 166.086624 100.0 166.112976 0.501 166.119629 0.634 167.070618 0.467 170.917404 0.224 177.055038 2.416 188.928589 0.564 194.08168 0.564 195.065613 27.239 212.092316 12.068 END IONS BEGIN IONS TITLE=CCMSLIB00010151359 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151359 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151359 SCANS=21635 42.033794 1.857 44.049549 0.671 51.02298 1.533 53.03862 0.428 56.049393 0.472 58.061192 0.76 58.065025 100.0 58.068317 2.683 58.071442 1.105 65.038589 0.364 75.022919 1.654 76.030769 0.259 77.038551 5.452 78.033836 0.278 78.046394 1.164 80.049438 0.259 89.038582 1.419 90.04641 0.99 91.05423 2.469 95.049141 5.366 101.038589 0.21 102.046402 2.659 103.05423 3.951 104.049492 0.194 105.044754 0.77 114.046494 0.229 115.054245 6.536 116.049477 0.561 116.062073 1.462 117.057304 2.071 119.049156 0.58 126.046387 0.449 127.054253 1.393 128.0495 4.285 128.062073 11.263 129.044769 0.639 129.057358 1.257 129.069901 6.09 130.065155 4.515 130.077637 0.301 131.072998 0.467 131.085571 0.384 139.054352 0.206 140.0495 0.49 141.057327 2.125 141.069855 0.283 142.065201 3.742 143.073013 16.375999 144.080841 0.713 145.064835 2.18 146.060089 1.909 149.70134 0.261 149.705414 0.229 149.709076 0.396 149.713486 0.537 149.716202 0.964 149.71843 0.323 149.719574 0.429 149.724426 0.257 149.728348 0.331 152.049469 0.342 153.057373 0.531 154.065186 7.812 155.060394 1.188 155.072998 1.55 156.073303 0.463 156.080841 66.161003 156.084702 0.206 156.088364 0.443 157.081192 0.278 157.088699 48.106998 158.096497 24.813999 170.096619 0.887 172.112259 0.537 173.521744 0.911 173.52446 0.504 201.13884 8.313 251.08519 21.358999 296.143311 9.541 END IONS BEGIN IONS TITLE=CCMSLIB00010151360 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151360 SCANS=21636 42.033783 1.857 56.049393 0.472 58.061192 0.76 58.065014 100.0 58.068317 2.683 58.071442 1.105 130.064972 1.145 156.080917 9.997 157.08873 21.243999 158.096451 4.223 173.521622 0.911 201.138855 8.313 251.085297 10.353 296.143311 9.541 END IONS BEGIN IONS TITLE=CCMSLIB00010151361 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151361 SCANS=21637 42.033756 2.346 56.049393 0.596 58.061211 0.614 58.064953 100.0 58.06842 2.655 58.071739 1.149 130.065186 1.447 156.080917 12.629 157.088791 26.839001 158.096649 2.652 173.520905 1.151 END IONS BEGIN IONS TITLE=CCMSLIB00010151362 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151362 SCANS=21638 42.033737 0.614 58.061176 0.86 58.064888 100.0 58.068439 3.037 58.071774 0.979 130.064362 0.452 156.080872 1.301 157.088455 5.675 158.096252 4.78 201.138733 3.69 251.085297 10.898 296.143646 0.785 END IONS BEGIN IONS TITLE=CCMSLIB00010151363 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151363 SCANS=21639 42.033936 0.505 58.06517 100.0 58.068039 1.921 58.070934 1.105 157.089157 0.58 158.096634 2.071 173.522552 0.708 201.138901 8.313 251.085312 10.353 296.143311 9.541 END IONS BEGIN IONS TITLE=CCMSLIB00010151364 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151364 SCANS=21640 42.033775 2.2 58.06123 0.678 58.064976 100.0 58.06842 2.624 58.070091 2.315 58.071766 1.115 130.065262 1.29 156.080963 12.2 157.088852 27.448999 158.096649 2.001 173.520416 1.279 END IONS BEGIN IONS TITLE=CCMSLIB00010151365 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151365 SCANS=21641 42.033798 0.502 58.06118 0.868 58.064903 100.0 58.068436 3.292 58.070045 2.754 58.071804 1.043 130.064362 0.49 156.080963 1.383 157.088455 6.153 158.096344 5.182 201.13884 3.926 251.085373 11.815 296.144348 0.72 END IONS BEGIN IONS TITLE=CCMSLIB00010151366 PEPMASS=296.143 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=MCE-DRUG NAME=sumatriptan [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151366 SCANS=21642 42.033905 0.489 58.065166 100.0 58.068039 1.921 58.070465 1.105 58.07201 0.868 157.08905 0.58 158.096664 2.071 173.52179 0.708 201.138931 8.313 251.085419 10.353 296.143433 9.541 END IONS BEGIN IONS TITLE=CCMSLIB00010151367 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151367 SCANS=21643 41.038666 0.504 42.033936 0.112 43.01791 0.195 50.015179 0.493 51.022991 21.877001 51.025196 0.052 52.030807 0.186 53.01355 0.042 53.038609 3.567 55.017864 0.822 56.964668 1.145 62.989777 0.251 63.022972 0.227 63.997581 0.609 65.038605 9.384 65.040642 0.105 65.993408 0.17 66.046455 1.202 67.054214 0.276 69.486397 0.363 70.484291 0.18 74.015114 0.09 75.022964 0.194 76.030754 0.335 76.998146 0.648 77.033615 0.048 77.038582 38.986 77.0411 0.466 77.043526 0.06 77.987663 0.116 77.996094 0.218 78.046402 1.522 78.491623 1.08 79.021049 0.219 79.054321 0.183 79.489571 0.328 81.033455 0.292 86.00341 1.821 86.504791 0.26 87.001335 0.599 87.496902 0.445 88.494995 0.121 91.05423 25.627001 91.057266 0.312 91.060936 0.165 91.064148 0.149 91.067154 0.104 93.033607 0.097 93.066521 0.097 93.069939 26.594999 93.072853 0.307 93.075394 0.056 94.041367 3.412 95.008713 0.524 95.04911 35.882999 95.052231 0.407 95.055672 0.433 95.059738 0.354 95.062981 0.264 96.006622 0.196 96.011284 0.064 97.053482 0.066 99.488029 0.31 99.989182 0.147 100.486038 0.415 101.038872 0.054 102.046425 1.68 103.054253 30.049999 103.057747 0.325 103.061478 0.141 103.06649 0.131 105.044724 5.657 105.046921 0.046 106.99984 0.777 107.501289 0.425 107.99781 0.874 108.493393 1.329 108.994675 0.538 109.491364 1.448 111.044106 0.27 116.005173 1.633 116.506432 0.95 117.003105 2.135 117.498772 0.578 117.99984 0.285 118.065262 0.155 118.49675 0.612 119.049294 0.235 120.056969 0.082 121.039757 0.071 121.052238 0.046 121.059761 0.559 121.064796 100.0 121.070076 0.899 121.073303 0.881 121.080696 0.682 121.085045 0.567 121.091125 0.2 121.097343 0.11 125.010483 0.167 125.511795 0.131 126.008438 0.286 138.066254 0.092 138.091278 0.838 149.714188 0.086 149.717133 0.088 173.523529 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00010151368 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151368 SCANS=21644 41.038574 0.155 43.017826 0.161 51.022823 2.889 53.038467 2.61 55.017715 0.599 56.96463 1.715 62.989777 0.376 63.997551 0.912 65.038406 2.084 65.993355 0.255 67.054039 0.166 69.486382 0.544 70.484268 0.269 76.998108 0.971 77.038368 8.846 77.987663 0.174 77.996048 0.327 78.046188 0.592 78.491608 1.618 79.021049 0.327 79.48954 0.492 81.033249 0.233 86.003372 2.728 86.504669 0.39 87.001274 0.898 87.496902 0.667 88.494995 0.182 91.054039 15.171 91.060936 0.247 91.064148 0.224 91.067154 0.156 93.069733 4.728 94.0411 0.821 95.008682 0.785 95.04892 35.668999 95.055817 0.648 95.059738 0.531 95.062981 0.396 96.006584 0.293 99.488029 0.464 99.989182 0.22 100.486015 0.621 102.046272 0.861 103.054077 13.321 103.061478 0.211 103.06649 0.197 105.044563 6.354 106.99984 1.164 107.501289 0.637 107.99781 1.31 108.493385 1.991 108.994675 0.806 109.491348 2.169 111.043953 0.173 116.005173 2.446 116.506393 1.424 117.003098 3.199 117.498772 0.865 117.99984 0.426 118.49675 0.916 121.064682 100.0 121.073364 1.32 121.080696 1.021 121.085045 0.849 121.091125 0.3 121.097343 0.165 125.010483 0.25 125.511795 0.196 126.008438 0.429 138.066254 0.138 138.091278 1.255 END IONS BEGIN IONS TITLE=CCMSLIB00010151369 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151369 SCANS=21645 41.038574 0.434 43.017826 0.451 51.022823 8.1 53.038467 7.316 55.017715 1.678 56.96463 4.809 62.989777 1.054 63.997551 2.558 65.038406 5.842 65.993355 0.716 67.054039 0.466 69.486382 1.525 70.484268 0.755 76.998055 2.724 77.038368 24.801001 77.987663 0.489 77.996048 0.918 78.046188 1.661 78.491608 4.535 79.020981 0.474 79.48954 1.38 81.033249 0.653 86.003349 7.648 86.504669 1.094 87.001228 2.517 87.496902 1.87 88.494995 0.509 91.054024 42.534 91.060936 0.692 91.064148 0.628 91.067154 0.438 93.069672 8.625 94.0411 2.303 95.008675 2.201 95.04892 100.0 95.055817 1.817 95.059738 1.488 95.062981 1.11 96.006599 0.821 102.046272 2.414 103.054062 37.345001 103.061478 0.593 103.06649 0.551 105.044563 17.813999 111.043953 0.486 121.064667 6.139 END IONS BEGIN IONS TITLE=CCMSLIB00010151370 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151370 SCANS=21646 79.021034 0.284 86.003441 0.267 91.054153 0.464 93.069702 1.842 99.48793 0.464 99.989182 0.22 100.485962 0.621 103.054108 0.569 106.999832 1.164 107.501289 0.637 107.997772 1.31 108.493317 1.202 108.994675 0.455 109.49128 1.333 116.005135 2.446 116.506409 1.424 117.003067 3.199 118.496788 0.282 121.064644 100.0 121.073425 1.32 121.080658 1.021 121.084969 0.849 121.091232 0.3 126.008331 0.292 138.091263 1.255 END IONS BEGIN IONS TITLE=CCMSLIB00010151371 PEPMASS=138.091 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=MCE-DRUG NAME=tyramine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151371 SCANS=21647 76.99839 0.204 79.021103 0.349 86.003433 0.912 87.00145 0.267 91.054131 1.57 93.069778 5.043 95.008698 0.623 95.049004 0.583 96.006569 0.243 99.488251 0.232 100.486153 0.26 103.054153 1.85 106.999901 0.156 107.998024 0.241 108.493423 2.123 108.994675 0.86 109.491394 2.314 116.005226 1.796 116.506378 1.038 117.003151 2.295 117.498772 0.923 117.99984 0.455 118.496735 0.977 121.06472 100.0 121.07328 1.066 121.080742 0.956 121.085136 0.802 121.091011 0.296 121.097343 0.175 125.010483 0.267 125.511795 0.209 126.008514 0.457 138.066254 0.147 138.091354 0.361 END IONS BEGIN IONS TITLE=CCMSLIB00010151372 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151372 SCANS=21648 41.267498 0.137 43.017971 0.151 45.769943 0.116 51.023052 0.361 53.038696 0.903 55.017944 6.68 59.768185 0.223 63.022961 0.571 65.038658 9.637 68.997169 1.619 77.038658 5.261 81.033577 4.495 86.015121 0.084 87.023003 0.339 89.038635 0.352 90.046524 2.042 91.054276 0.319 92.025757 0.098 93.033607 0.827 95.012894 0.098 95.049232 5.159 102.046509 0.72 103.054321 18.549999 103.057518 0.149 105.0336 1.964 105.044823 0.913 109.028503 0.712 111.023003 0.09 111.044174 2.554 113.03862 0.21 115.054306 7.108 115.056328 0.087 116.062012 0.118 118.041428 2.611 119.049309 0.143 120.02066 0.105 121.039658 0.647 126.046486 0.236 127.039116 0.378 127.054344 0.505 128.062164 2.216 129.0336 0.244 129.069992 3.129 131.049316 0.165 133.028549 2.668 135.080399 0.231 137.017303 0.121 137.023468 17.569 137.026657 0.077 137.038788 0.108 138.046494 0.093 139.054321 5.972 140.06218 0.456 141.069992 4.486 144.057053 0.232 145.064926 1.134 149.702545 0.107 149.706619 0.123 149.71225 0.203 149.715317 0.38 149.717667 0.21 149.721207 0.162 149.725906 0.114 149.729584 0.113 150.046509 0.137 151.054382 0.243 152.06218 3.707 153.062653 0.084 153.069992 12.599 154.077805 4.162 155.060532 0.577 155.085648 10.742 157.064926 0.118 161.038696 0.379 162.046555 0.487 163.054382 8.211 164.06221 12.753 165.059448 0.161 165.062103 0.422 165.070053 62.499001 165.078278 0.447 165.080688 0.155 165.083054 0.108 166.077988 0.994 168.05719 2.387 169.065018 0.261 171.08075 0.203 173.521973 0.15 173.52446 0.187 181.065063 7.484 181.06987 0.085 182.072937 3.527 183.068268 0.126 183.071136 0.359 183.080688 52.145 183.090302 0.351 193.06514 0.315 193.076324 1.341 194.072906 0.24 197.05986 0.156 210.067841 0.332 211.075836 1.514 221.060104 0.303 237.055725 0.09 238.063324 0.118 239.013077 0.395 239.026199 0.305 239.048233 0.126 239.052155 0.272 239.056366 0.704 239.059433 0.575 239.065414 1.603 239.070618 100.0 239.082062 0.343 239.085022 0.518 239.089005 0.181 239.092804 0.103 239.127777 0.448 281.117767 14.032 END IONS BEGIN IONS TITLE=CCMSLIB00010151373 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151373 SCANS=21649 55.017941 3.039 59.768978 0.237 65.038651 1.22 68.997177 0.811 81.033661 0.395 95.049202 0.817 103.054306 4.062 105.033562 0.814 111.044136 0.901 115.054321 1.45 118.041367 0.713 121.039375 0.29 128.062576 0.229 129.069946 0.663 133.028564 2.154 135.080399 0.347 137.023483 7.327 141.069977 2.678 152.062332 0.344 153.070038 5.887 154.077744 1.158 155.085678 8.124 165.070099 21.531 166.078186 0.396 168.057114 0.911 173.526337 0.248 181.065094 2.754 182.072906 1.404 183.08075 25.493999 193.076401 1.227 211.075928 0.983 221.06012 0.32 239.013077 0.594 239.026199 0.459 239.070587 100.0 239.127777 0.674 281.117767 21.112 END IONS BEGIN IONS TITLE=CCMSLIB00010151374 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151374 SCANS=21650 55.017941 11.032 65.038651 4.43 68.997177 2.945 81.033661 1.436 95.049202 2.966 103.054306 14.743 105.033562 2.955 111.044136 3.271 115.054321 5.262 118.041367 2.587 121.039375 1.053 128.062576 0.83 129.069946 2.406 133.028564 7.818 137.023483 26.597 141.069977 9.72 152.062332 1.249 153.070038 21.370001 154.077744 4.205 155.085678 29.49 165.070099 78.153 166.078186 1.436 168.057114 3.307 173.526337 0.902 181.065094 9.995 182.072906 5.096 183.080765 92.539001 193.076401 4.456 211.075928 3.568 221.06012 1.163 239.070648 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151375 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151375 SCANS=21651 59.768978 0.237 183.080566 1.112 239.013077 0.594 239.026199 0.459 239.070602 100.0 239.127899 0.674 281.11795 2.731 END IONS BEGIN IONS TITLE=CCMSLIB00010151376 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151376 SCANS=21652 135.080399 0.518 239.070557 100.0 239.127579 0.631 281.117767 31.485001 END IONS BEGIN IONS TITLE=CCMSLIB00010151377 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151377 SCANS=21653 55.017925 11.032 65.038651 4.43 68.997177 2.945 81.033661 1.436 95.049202 2.966 103.054298 14.743 105.033562 2.955 111.044136 3.271 115.054314 5.262 118.041367 2.587 121.039375 1.053 128.062576 0.83 129.069946 2.406 133.02858 7.818 137.023468 26.597 141.069977 9.72 152.062332 1.249 153.070023 21.370001 154.077744 4.205 155.085663 29.49 165.070084 78.153 166.078186 1.436 168.057114 3.307 181.06514 9.995 182.072906 5.096 183.08075 92.539001 193.076401 4.456 211.075928 3.568 221.06012 1.163 239.070633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151378 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151378 SCANS=21654 59.768978 0.237 183.080566 1.112 239.013077 0.594 239.026199 0.459 239.070587 100.0 239.127899 0.674 281.118073 2.731 END IONS BEGIN IONS TITLE=CCMSLIB00010151379 PEPMASS=281.117 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=MCE-DRUG NAME=ipriflavone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151379 SCANS=21655 135.080399 0.518 239.070541 100.0 239.127579 0.631 281.117706 31.485001 END IONS BEGIN IONS TITLE=CCMSLIB00010151380 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151380 SCANS=21656 41.026089 0.363 41.03867 1.978 42.03392 36.789001 43.041687 0.532 52.018246 3.865 53.02607 4.758 53.038647 0.8 54.033813 1.687 55.054295 0.319 56.049484 0.533 57.013557 65.577003 57.015656 0.261 57.0448 0.254 58.953396 1.565 63.022972 1.075 65.038574 0.203 68.049484 25.367001 68.051666 0.275 69.057182 30.806 69.061356 0.713 69.069885 0.192 79.054192 0.604 80.0495 1.625 81.033501 1.859 81.057251 1.488 82.065125 0.694 83.029182 60.848 83.031448 0.947 94.065125 0.447 95.049248 0.246 95.060356 1.37 95.072975 0.177 96.08075 1.206 97.075981 1.355 108.08091 0.284 109.02845 5.877 109.070549 0.321 109.072861 1.37 109.07608 100.0 109.08004 1.115 109.083015 0.748 109.093391 0.427 110.016296 0.651 110.083755 9.003 111.024132 1.142 121.943863 0.317 122.083855 0.255 123.091698 0.978 127.039047 0.396 127.066734 0.206 129.034698 7.619 135.091675 1.57 136.967484 0.204 137.107422 20.973 137.110611 0.246 139.012787 0.447 139.019089 77.343002 139.021545 0.749 139.024612 0.692 139.030273 19.681999 139.032867 0.296 139.954407 0.533 149.710709 0.26 149.714386 0.919 149.716827 1.073 149.720963 0.195 154.977798 0.931 173.522278 0.412 173.524811 0.503 173.529205 0.435 191.923157 0.482 214.981812 0.817 232.99176 0.541 242.085403 0.211 247.124695 0.429 275.094757 0.487 275.119934 47.144001 293.130707 31.882999 END IONS BEGIN IONS TITLE=CCMSLIB00010151381 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151381 SCANS=21657 41.038563 0.896 42.033833 3.506 43.041626 1.019 54.033752 3.231 56.049423 1.02 68.049324 9.042 69.057152 59.002998 69.061356 1.366 79.0541 1.156 80.049446 0.897 81.057152 2.85 82.065018 1.126 83.028999 5.712 94.065094 0.781 95.060287 2.624 96.080673 2.31 97.075867 2.596 109.028336 4.353 109.075996 100.0 109.083549 1.433 109.093391 0.818 110.083748 17.243999 111.023964 1.412 123.091682 1.872 129.034622 5.428 135.091644 3.008 137.107422 15.46 139.019012 78.752998 139.030228 16.374001 154.977798 1.783 173.524612 0.963 173.529205 0.833 191.923157 0.924 214.981812 1.565 232.99176 1.036 247.124695 0.822 275.094757 0.932 275.119934 90.296997 293.130707 61.067001 END IONS BEGIN IONS TITLE=CCMSLIB00010151382 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151382 SCANS=21658 41.038563 1.138 42.033833 4.452 43.041626 1.294 54.033752 4.102 56.049423 1.295 68.049324 11.482 69.057152 74.921997 69.061356 1.735 79.0541 1.468 80.049446 1.139 81.057152 3.618 82.065018 1.43 83.028999 7.252 94.065094 0.992 95.060287 3.332 96.080673 2.933 97.075867 3.296 109.028336 5.527 109.075951 86.007004 109.083641 1.168 110.083755 21.896 111.023964 1.793 123.091682 2.378 129.034622 6.892 137.107391 18.205999 139.018967 100.0 139.03038 20.792 154.977875 2.264 173.523895 1.223 173.529205 1.057 END IONS BEGIN IONS TITLE=CCMSLIB00010151383 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151383 SCANS=21659 69.057228 1.73 96.080666 0.94 109.076004 100.0 109.083488 1.433 109.093391 0.818 110.083755 6.727 135.091644 3.008 137.107422 15.46 139.019028 74.431999 139.028625 1.53 154.977676 0.973 191.922592 0.924 214.982162 1.245 247.124695 0.822 275.094757 0.932 275.119812 59.306 293.130524 11.792 END IONS BEGIN IONS TITLE=CCMSLIB00010151384 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151384 SCANS=21660 109.07605 38.618999 110.083611 1.083 137.107513 4.667 139.019165 15.368 173.52536 1.032 191.923813 0.863 214.981552 1.734 232.99176 1.148 275.120026 100.0 293.130737 67.629997 END IONS BEGIN IONS TITLE=CCMSLIB00010151385 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151385 SCANS=21661 41.038563 1.138 42.033833 4.265 43.041656 1.21 54.033741 3.904 56.0494 1.295 68.049332 11.482 69.057152 74.921997 69.061356 1.735 79.054092 1.313 80.049446 0.988 81.057137 3.618 82.064941 1.296 83.028984 7.252 94.065094 0.992 95.060272 3.332 96.080688 2.933 97.075836 3.267 109.028336 5.174 109.075951 86.007004 109.083641 1.168 110.083733 21.896 111.023781 1.793 123.09166 2.378 129.034592 6.892 137.107422 18.205999 139.018967 100.0 139.030396 20.792 154.977905 2.264 173.523895 1.223 END IONS BEGIN IONS TITLE=CCMSLIB00010151386 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151386 SCANS=21662 69.057289 1.73 96.080666 0.94 109.076019 100.0 109.083328 1.236 110.083771 6.62 135.091675 3.008 137.107391 14.789 139.019012 74.431999 139.028854 1.399 154.977615 0.938 191.922592 0.924 214.982269 0.793 247.124695 0.822 275.119354 59.306 293.129974 11.792 END IONS BEGIN IONS TITLE=CCMSLIB00010151387 PEPMASS=293.13 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=MCE-DRUG NAME=Acoramidis [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1 INCHI=InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=WBFUHHBPNXWNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151387 SCANS=21663 109.076134 36.910999 110.083534 0.941 137.107574 4.201 139.019257 14.108 191.923813 0.863 214.98172 1.048 232.990891 1.034 275.119843 100.0 293.130524 67.629997 END IONS BEGIN IONS TITLE=CCMSLIB00010151388 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151388 SCANS=21664 40.018299 0.094 41.026085 0.085 42.033913 0.136 43.017986 0.173 43.041725 0.139 48.517853 0.117 50.015186 0.111 51.022991 2.879 52.018257 0.24 52.774357 0.213 53.038624 0.757 54.03389 4.847 55.017887 0.332 55.054272 0.293 56.049564 0.175 57.033569 0.206 61.010723 0.149 63.022896 0.156 64.018188 26.863001 64.020752 0.112 65.038643 0.157 66.033852 0.286 66.046425 0.153 68.036896 0.079 74.930893 6.954 76.030777 0.18 77.038582 9.814 77.04084 0.181 79.021141 0.186 79.029152 0.088 79.054169 2.893 81.044746 15.057 81.046883 0.234 81.069794 8.967 82.028748 4.873 82.030876 0.082 84.044411 0.176 91.029114 0.286 95.049156 10.487 95.051903 0.166 103.041672 1.873 104.049515 22.997999 104.052666 0.291 105.044754 1.707 106.040031 1.293 107.04789 0.153 108.051361 0.132 108.055656 18.572001 108.059669 0.139 109.039665 0.094 113.03862 0.119 133.05101 0.558 137.921432 0.13 140.049576 1.222 149.7155 0.268 149.717865 0.125 151.061584 0.128 152.944946 2.72 166.05275 0.108 167.060577 0.644 169.076294 0.878 170.955597 1.884 173.522064 0.177 173.524353 0.164 173.526337 0.154 185.071167 0.189 188.966232 0.488 193.063736 0.171 194.057968 0.126 194.060898 0.341 194.066132 0.087 194.071457 52.137001 194.079712 0.344 194.081787 0.371 194.08493 0.111 210.090576 0.164 211.050537 0.273 211.079422 0.126 211.082901 0.288 211.086227 0.678 211.088684 0.516 211.098145 100.0 211.107651 0.475 211.109955 0.721 211.11351 0.183 211.116592 0.091 211.119949 0.119 211.145142 0.285 230.95903 1.062 291.162109 0.167 309.171631 19.200001 END IONS BEGIN IONS TITLE=CCMSLIB00010151389 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151389 SCANS=21665 43.017986 0.456 53.038597 1.361 55.054272 0.773 57.033569 0.544 61.010723 0.394 65.038643 0.414 66.046486 0.334 74.930824 9.927 77.038712 0.402 79.021141 0.491 79.054169 7.626 81.044678 3.131 81.069794 23.638 95.049042 1.561 104.049423 8.733 105.044533 0.369 108.055573 22.070999 133.051056 0.793 152.944977 2.384 169.07634 1.916 170.955551 4.966 173.52121 0.468 173.526321 0.407 188.966232 1.287 194.071533 37.688 211.050537 0.719 211.098221 100.0 211.145142 0.751 230.95903 2.799 291.162109 0.441 309.171631 50.612 END IONS BEGIN IONS TITLE=CCMSLIB00010151390 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151390 SCANS=21666 43.017986 0.924 53.038597 2.757 55.054264 1.568 57.033569 1.103 61.010754 0.674 65.038643 0.838 66.046486 0.677 74.930832 20.115999 77.038712 0.814 79.054161 15.454 81.044647 6.344 81.069794 47.902 95.049042 3.164 104.049408 17.698 105.044533 0.747 108.05558 44.726002 133.051056 1.606 152.945328 1.245 169.07637 3.884 170.955414 3.182 173.521545 0.948 173.526321 0.824 188.965408 0.848 194.071518 76.375 211.09819 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151391 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151391 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151391 SCANS=21667 152.944946 3.406 170.955536 7.273 188.966629 1.924 211.098236 12.651 230.95903 5.531 309.1716 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151392 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151392 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151392 SCANS=21668 55.054287 0.371 61.0107 0.394 74.930824 4.985 79.021141 0.491 79.054184 2.853 81.04493 0.414 81.069794 18.115999 104.0495 1.324 108.055557 7.405 152.944916 2.384 169.076263 0.899 170.955597 4.966 173.520844 0.411 188.966202 1.287 194.071579 11.223 211.050537 0.719 211.098236 100.0 211.145142 0.751 291.162109 0.441 309.171875 7.091 END IONS BEGIN IONS TITLE=CCMSLIB00010151393 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151393 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151393 SCANS=21669 43.017986 0.924 53.038677 2.757 55.054264 1.568 57.033569 1.103 61.010754 0.674 65.038643 0.838 66.046486 0.677 74.930939 20.115999 77.038712 0.814 79.054276 15.454 81.044777 6.344 81.069908 47.902 95.049232 3.164 104.049538 17.698 105.044533 0.747 108.05571 44.726002 133.051056 1.606 152.945328 1.245 169.076401 3.884 170.955612 3.182 173.526321 0.824 188.965408 0.848 194.071579 76.375 211.098236 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151394 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151394 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151394 SCANS=21670 152.944916 3.406 170.955643 7.273 188.966629 1.924 211.098328 12.651 230.959122 5.531 309.1716 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151395 PEPMASS=309.171 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=MCE-DRUG NAME=Derenofylline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3c2cc[nH]3)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14- INCHIAUX=RBZNJGHIKXAKQE-HDJSIYSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151395 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151395 SCANS=21671 55.054287 0.371 61.0107 0.394 74.93087 4.985 79.021141 0.491 79.05426 2.853 81.04493 0.414 81.069855 18.115999 104.049622 1.324 108.055634 7.405 152.944977 2.384 169.076416 0.899 170.955612 4.966 173.520844 0.411 188.966202 1.287 194.07164 11.223 211.050537 0.719 211.098251 100.0 211.145142 0.751 291.162109 0.441 309.171814 7.091 END IONS BEGIN IONS TITLE=CCMSLIB00010151396 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151396 SCANS=21672 41.038654 1.931 41.267494 0.18 41.771534 0.161 43.054222 0.558 48.769627 0.211 50.015213 1.321 51.023014 13.663 52.030857 0.25 53.038662 1.01 55.017906 1.048 55.777367 0.162 60.080601 1.451 61.007339 0.136 62.015171 0.674 63.022987 4.597 65.038605 39.659 66.046455 0.274 70.065125 0.2 72.080566 5.441 74.015175 4.528 75.02301 2.254 76.030815 3.633 77.038628 14.057 78.046478 3.756 79.05426 11.043 79.056313 0.127 81.069702 1.093 83.999527 0.197 85.007355 0.93 86.015167 2.229 86.096245 0.421 87.023003 4.978 88.030838 0.43 89.038643 4.054 90.046524 0.288 91.047707 0.256 91.050858 0.462 91.054253 89.307999 91.056877 1.216 91.060524 0.28 94.041458 0.723 95.049202 12.931 95.999512 0.119 98.015198 6.734 99.023026 2.762 100.03083 1.873 101.002251 0.143 101.038734 0.271 102.046494 8.056 102.127464 0.825 103.054291 27.149 103.057434 0.348 104.062149 0.156 105.033524 4.093 105.044807 2.079 105.06572 0.258 105.069931 53.25 105.073242 0.608 105.075256 0.202 107.049057 3.488 107.999557 0.371 109.007362 3.644 109.064667 0.566 110.01519 3.813 111.023026 3.34 112.030846 0.169 113.038658 2.571 115.054321 8.638 116.062172 0.317 117.069885 2.932 118.041626 0.135 118.065338 0.101 119.049217 1.156 121.064423 0.255 122.015221 2.617 123.023048 1.723 124.030884 1.34 125.038704 2.637 126.046516 13.787 127.054321 0.258 128.062164 4.457 129.0448 0.234 129.069916 0.92 131.049271 0.577 131.99971 0.114 132.057129 0.156 132.080826 0.224 133.007401 0.167 133.064896 35.201 133.070847 0.275 133.101303 0.476 134.015244 0.466 135.023102 0.827 136.03093 0.178 137.038742 2.225 137.059692 3.854 137.071701 0.269 138.046524 0.339 139.054367 5.689 140.062195 0.245 141.069992 3.655 142.077881 0.123 143.049347 0.326 145.064911 4.699 146.015305 0.426 147.023148 0.306 148.03093 0.383 149.038757 1.604 149.096054 0.239 149.699509 0.138 149.706802 0.222 149.713989 0.442 149.715973 0.582 149.720886 0.358 149.728317 0.22 150.04657 27.046 150.053772 0.201 151.054413 12.004 152.052826 0.297 152.055801 0.766 152.059479 0.883 152.06218 100.0 152.069397 0.642 153.069946 2.502 154.077774 0.68 155.049301 0.126 155.060516 0.341 155.085571 3.107 161.038788 2.589 162.046616 3.757 163.054413 20.565001 163.058502 0.165 163.075485 12.678 164.062256 14.04 165.059586 0.221 165.062241 0.598 165.070084 80.887001 165.07312 0.237 165.078278 0.573 165.080551 0.306 165.08284 0.127 166.077927 19.375 166.082306 0.127 167.049362 0.141 167.077301 0.428 167.085739 68.158997 167.094177 0.378 168.057205 2.14 169.065048 3.582 170.01532 0.382 171.023132 0.203 172.030991 0.168 173.038895 0.299 173.521194 0.349 173.523697 0.388 173.526123 0.396 174.046707 4.413 175.05455 1.574 176.057755 0.159 176.062347 22.775999 176.071289 0.128 177.07016 7.848 178.078003 1.934 179.060669 0.683 179.085999 0.846 180.093719 0.786 181.065002 3.174 181.10144 0.573 182.072815 0.962 183.080704 3.146 187.054565 0.188 188.062332 0.168 189.070175 0.708 190.077927 0.963 191.085876 0.135 193.065109 0.391 193.076248 0.463 194.072937 4.72 194.096725 0.413 195.067337 0.295 195.070251 0.635 195.072342 0.359 195.080704 94.521004 195.091339 0.701 195.11412 0.216 195.117096 1.056 197.096176 0.435 198.04689 0.162 199.054749 0.183 200.062332 1.022 201.070221 1.358 202.078033 5.574 203.085861 1.193 204.093719 0.328 205.076309 0.358 205.101624 2.981 207.080673 0.343 208.088669 0.992 211.075653 0.282 211.112823 0.284 213.091446 5.58 213.1147 0.235 223.092682 0.392 223.095505 0.18 223.099243 0.645 223.102142 0.447 223.112198 85.528999 223.125122 0.372 223.132141 0.125 225.127853 0.191 237.128143 0.237 265.159546 0.375 282.18576 0.55 300.19632 1.947 342.146576 0.343 342.24295 52.43 342.337738 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010151397 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151397 SCANS=21673 41.038548 0.784 43.054222 1.065 55.017719 0.798 60.080601 2.768 70.065125 0.381 72.080566 10.379 79.054008 1.593 81.069702 2.084 86.096245 0.803 91.047707 0.488 91.05407 20.393 91.061256 0.534 95.048912 0.783 102.127464 1.573 105.033379 3.683 105.069763 10.568 107.048996 6.652 109.064667 1.079 115.054146 2.224 117.069778 5.592 119.049095 1.195 121.064423 0.487 129.069809 1.223 133.064758 12.417 137.059677 7.351 137.071701 0.514 145.06488 6.56 149.096054 0.456 152.06218 1.771 153.069519 0.507 155.085342 0.891 163.075424 10.761 165.070175 3.904 166.077744 1.505 167.08577 13.96 173.521149 0.666 173.52713 0.754 177.070175 2.488 179.086731 0.502 180.093903 0.713 181.10144 1.092 182.072556 0.516 183.08075 3.828 190.077881 0.811 194.073471 0.932 195.080795 36.686001 195.11412 0.413 197.096176 0.829 205.101746 3.386 208.088638 1.334 211.112823 0.542 213.091537 10.642 213.1147 0.449 223.092682 0.747 223.112289 64.208 225.127853 0.365 237.128143 0.453 265.159546 0.716 282.18576 1.049 300.19632 3.714 342.146576 0.655 342.24295 100.0 342.337738 0.583 END IONS BEGIN IONS TITLE=CCMSLIB00010151398 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151398 SCANS=21674 41.038521 2.138 43.054214 2.903 55.017719 2.175 60.080627 4.287 72.080612 15.314 79.054008 4.341 81.069649 5.682 86.096252 2.157 91.047707 1.331 91.05407 55.588001 91.061256 1.454 95.048912 2.134 105.033356 10.039 105.069756 28.806999 107.048996 18.132 109.064667 2.94 115.054138 6.062 117.069786 15.243 119.049034 3.256 129.069687 3.333 133.064804 33.846001 137.059692 20.038 137.071701 1.4 145.06488 17.881001 152.06218 4.828 153.069519 1.383 155.085342 2.43 163.075455 14.794 165.07019 10.642 166.077744 4.103 167.08577 38.053001 173.521149 1.815 173.52829 1.579 177.070175 6.781 179.086731 1.368 180.093903 1.943 181.10112 1.373 182.072556 1.407 183.080811 10.434 190.077881 2.21 194.073303 2.54 195.080811 100.0 205.101822 9.229 208.088654 3.636 213.091553 14.037 223.112411 44.057999 END IONS BEGIN IONS TITLE=CCMSLIB00010151399 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151399 SCANS=21675 72.080376 0.847 102.127365 0.718 133.064026 0.525 163.074661 0.663 173.52626 0.604 223.111938 5.006 282.18576 1.049 300.196014 3.618 342.146576 0.655 342.24292 100.0 342.337738 0.583 END IONS BEGIN IONS TITLE=CCMSLIB00010151400 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151400 SCANS=21676 41.038605 0.569 43.054237 1.156 60.080582 4.312 70.065125 0.594 72.080566 16.164 81.069962 0.629 86.09623 1.25 91.05407 10.952 102.12751 2.45 105.033417 3.083 105.069771 4.658 107.049004 7.136 115.054192 0.556 117.069756 4.86 119.049248 0.728 121.064423 0.758 129.070236 0.562 133.064743 18.509001 137.059647 11.367 145.06485 4.095 149.096054 0.71 163.075455 16.759001 165.070038 0.62 167.085739 4.541 173.526932 1.175 181.101593 1.701 183.080566 1.75 194.073883 0.62 195.080765 33.601002 195.11412 0.643 197.096176 1.291 205.101639 3.472 208.088623 0.925 211.112823 0.844 213.091522 16.573999 213.1147 0.699 223.092682 1.164 223.112274 100.0 225.127853 0.568 237.128143 0.705 265.159546 1.115 282.18576 1.135 300.196625 5.784 342.243744 4.53 END IONS BEGIN IONS TITLE=CCMSLIB00010151401 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151401 SCANS=21677 41.038521 2.138 43.054214 2.903 55.017719 2.175 60.080635 4.287 72.08062 15.314 79.054008 4.341 81.069664 5.682 86.096252 2.157 91.047707 1.331 91.054085 55.588001 91.061256 1.454 95.048912 2.134 105.033371 10.039 105.069786 28.806999 107.049019 18.132 109.064667 2.94 115.054169 6.062 117.069794 15.243 119.049034 3.256 129.069687 3.333 133.064819 33.846001 137.059708 20.038 137.071701 1.4 145.06488 17.881001 152.062149 4.828 153.069519 1.383 155.085342 2.43 163.075455 14.794 165.070145 10.642 166.077805 4.103 167.0858 38.053001 173.521149 1.815 177.070175 6.781 179.086731 1.368 180.093903 1.943 181.10112 1.373 182.072556 1.407 183.080841 10.434 190.077881 2.21 194.073303 2.54 195.080811 100.0 205.101791 9.229 208.088654 3.636 213.091522 14.037 223.112366 44.057999 END IONS BEGIN IONS TITLE=CCMSLIB00010151402 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151402 SCANS=21678 72.080376 0.847 102.127365 0.718 133.064026 0.525 163.074661 0.663 223.111908 5.006 282.18576 1.049 300.196136 3.618 342.146576 0.655 342.24292 100.0 342.337738 0.583 END IONS BEGIN IONS TITLE=CCMSLIB00010151403 PEPMASS=342.243 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=MCE-DRUG NAME=207679-81-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C INCHI=InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1 INCHIAUX=DUXZAXCGJSBGDW-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151403 SCANS=21679 41.038605 0.569 43.054237 1.156 60.080631 4.312 70.065125 0.594 72.080597 16.164 81.069962 0.629 86.09623 1.25 91.054077 10.952 102.127518 2.45 105.033417 3.083 105.069771 4.658 107.049034 7.136 115.054192 0.556 117.069824 4.86 119.049248 0.728 121.064423 0.758 129.070236 0.562 133.064758 18.509001 137.059708 11.367 145.06485 4.095 149.096054 0.71 163.075485 16.759001 165.070038 0.62 167.085815 4.541 173.526932 1.175 181.101593 1.701 183.080566 1.75 194.073883 0.62 195.080795 33.601002 195.11412 0.643 197.096176 1.291 205.101791 3.472 208.088623 0.925 211.112823 0.844 213.091553 16.573999 213.1147 0.699 223.092682 1.164 223.112305 100.0 225.127853 0.568 237.128143 0.705 265.159546 1.115 282.18576 1.135 300.196716 5.784 342.243835 4.53 END IONS BEGIN IONS TITLE=CCMSLIB00010151404 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151404 SCANS=21680 41.038647 6.6 42.033878 0.265 44.013149 0.105 51.023037 0.086 53.00222 0.084 54.01009 0.09 57.013523 22.739 59.029175 6.953 62.015121 0.477 63.02293 9.396 65.038582 0.277 67.041542 0.082 68.049416 48.313 68.05217 0.545 69.057274 0.196 73.039368 0.326 78.046364 0.107 81.013489 1.593 83.025902 0.154 83.029129 40.932999 83.031593 0.504 85.075935 4.278 89.038567 3.675 91.054214 0.116 96.044312 1.985 107.029213 0.158 109.036659 0.118 109.040466 0.475 109.042496 0.092 109.044762 100.0 109.048363 0.922 109.050423 0.289 109.051979 1.463 109.057938 0.985 109.061943 0.853 109.067337 0.392 113.052246 0.217 113.070801 43.153 113.073105 0.186 113.079567 0.398 113.08448 0.411 113.089104 0.378 114.054993 0.475 115.054253 0.315 116.062119 0.251 117.057175 0.112 117.069878 0.272 118.065102 0.15 129.069992 0.184 131.049194 0.177 132.080811 0.727 133.088638 0.309 144.057037 0.345 145.064713 0.278 146.060059 0.276 149.710403 0.102 149.712341 0.235 149.714951 0.437 149.717804 0.44 149.720383 0.089 150.071259 0.096 157.064789 0.228 160.07579 0.477 161.083542 1.218 173.516693 0.158 173.52121 0.203 173.524567 0.241 173.5327 0.153 176.062057 0.112 241.102234 0.175 253.1026 0.353 255.118073 0.306 270.129242 15.43 281.097565 1.068 298.124084 1.243 315.108032 0.203 315.150543 6.045 END IONS BEGIN IONS TITLE=CCMSLIB00010151405 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151405 SCANS=21681 41.038593 0.204 68.049271 9.931 68.053497 0.24 73.039368 0.326 83.029007 1.116 85.075783 2.271 96.044121 0.435 109.044617 100.0 109.052422 1.463 109.058044 0.985 109.061943 0.853 109.067337 0.392 113.052246 0.217 113.070763 43.153 113.079567 0.398 113.08448 0.411 113.089104 0.378 117.069832 0.272 129.070007 0.184 131.049194 0.177 132.081009 0.225 144.057068 0.345 145.064713 0.278 157.064728 0.228 160.075867 0.379 161.083557 0.494 173.516693 0.158 173.520477 0.203 173.525223 0.195 173.5327 0.153 241.102234 0.175 253.102478 0.353 255.118073 0.306 270.129242 15.43 281.097504 1.068 298.124023 1.243 315.108032 0.203 315.150543 6.045 END IONS BEGIN IONS TITLE=CCMSLIB00010151406 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151406 SCANS=21682 41.038593 0.204 68.049278 9.931 68.053497 0.24 73.039391 0.226 83.029007 1.116 85.075821 0.799 96.044174 0.435 109.044662 100.0 109.052292 1.463 109.058159 0.985 109.06205 0.853 109.067337 0.392 113.07077 1.472 117.069832 0.272 129.070007 0.184 132.081009 0.225 144.057068 0.345 145.064789 0.214 160.076141 0.379 161.083527 0.494 173.516693 0.158 173.520477 0.203 173.5327 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010151407 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151407 SCANS=21683 68.049179 15.013 73.039345 0.792 85.075645 5.509 96.044052 0.889 109.044456 100.0 109.052856 1.09 109.057884 1.737 109.061707 0.926 113.07058 64.745003 113.079567 0.967 113.08448 0.997 113.088852 0.687 131.049194 0.429 145.064651 0.674 157.064728 0.552 160.07547 0.608 161.083618 0.567 173.525223 0.474 241.102234 0.424 253.10231 0.856 255.117096 0.419 270.129364 35.429001 281.097778 1.748 298.12439 1.612 315.151184 1.168 END IONS BEGIN IONS TITLE=CCMSLIB00010151408 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151408 SCANS=21684 68.049461 6.008 85.075974 3.51 109.044792 20.742001 113.052246 0.503 113.070877 100.0 113.089294 0.876 253.102737 0.546 255.118622 0.709 270.129089 35.756001 281.097321 2.475 298.12384 2.88 315.108032 0.469 315.150482 14.007 END IONS BEGIN IONS TITLE=CCMSLIB00010151409 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151409 SCANS=21685 41.038593 0.204 68.049278 9.931 68.053497 0.24 73.039391 0.226 83.029007 1.116 85.075821 0.799 96.044174 0.435 109.044662 100.0 109.052292 1.463 109.058159 0.985 109.06205 0.853 109.067337 0.392 113.07077 1.472 117.069832 0.272 129.070007 0.184 132.081009 0.225 144.057068 0.345 145.064789 0.214 160.076141 0.379 161.083527 0.494 173.516693 0.158 173.5327 0.153 END IONS BEGIN IONS TITLE=CCMSLIB00010151410 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151410 SCANS=21686 68.049149 15.013 73.039345 0.792 85.075645 5.509 96.044052 0.889 109.044403 100.0 109.052856 1.09 109.057884 1.737 109.061707 0.926 113.070534 64.745003 113.079567 0.967 113.08448 0.997 113.088852 0.687 131.049194 0.429 145.064651 0.674 157.064728 0.552 160.07547 0.608 161.083618 0.567 241.102234 0.424 253.10231 0.856 255.117096 0.419 270.129242 35.429001 281.097778 1.748 298.12439 1.612 315.151184 1.168 END IONS BEGIN IONS TITLE=CCMSLIB00010151411 PEPMASS=315.15 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=MCE-DRUG NAME=Raxatrigine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 INCHI=InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 INCHIAUX=JESCETIFNOFKEU-SJORKVTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151411 SCANS=21687 68.049477 6.008 85.075974 3.51 109.0448 20.742001 113.052246 0.503 113.070885 100.0 113.089294 0.876 253.102737 0.546 255.118622 0.709 270.129028 35.756001 281.097321 2.475 298.12384 2.88 315.108032 0.469 315.150452 14.007 END IONS BEGIN IONS TITLE=CCMSLIB00010151412 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151412 SCANS=21688 41.038677 1.691 42.03392 1.421 43.017937 6.945 43.054325 1.077 44.013172 4.173 50.015163 0.917 51.022991 18.41 53.038635 4.034 54.033886 2.597 55.017906 6.482 55.054279 9.392 57.013561 17.24 57.033539 0.671 59.029198 5.305 59.049171 1.374 63.022961 8.521 65.038605 5.19 66.046417 1.622 67.041664 1.31 67.054245 3.752 68.049477 8.384 69.033493 2.15 69.069862 1.616 70.02877 0.465 70.065132 2.794 71.049171 0.757 77.038589 15.487 78.033798 1.741 78.046448 0.852 79.017853 0.784 79.054253 6.431 80.049484 8.18 81.013489 0.606 81.033524 0.563 81.057327 0.593 81.069901 2.36 82.028763 0.987 82.065163 0.997 83.029167 37.469002 83.049126 9.18 84.044365 1.384 85.028435 2.262 86.060051 2.641 89.038597 4.264 91.05426 29.448 92.049484 1.28 93.033554 0.816 93.057335 10.508 93.069908 26.955 94.065155 1.636 95.049171 18.927 95.08551 7.223 96.044411 65.509003 96.048065 0.775 96.08078 3.406 97.028435 6.859 97.044823 1.608 97.064819 1.019 98.060059 1.771 102.046356 0.441 103.05426 11.399 105.044769 2.356 105.069977 0.543 106.06517 1.442 107.029243 0.4 107.049187 1.266 108.044426 4.966 108.068214 0.485 108.080818 10.06 109.036316 0.998 109.040405 0.597 109.044846 100.0 109.048645 1.049 109.064857 1.726 110.023743 3.048 110.060066 1.602 110.072624 2.325 111.044098 0.431 111.080475 0.662 112.075752 0.777 113.039795 1.435 115.054283 4.728 117.057358 1.03 118.06517 4.009 119.049202 1.427 119.072884 0.462 120.080826 11.283 121.044891 2.641 121.064835 35.550999 121.076126 0.732 122.06012 1.064 123.024124 5.261 123.035408 1.472 123.060501 3.365 123.08046 2.657 124.075745 22.563999 125.039726 3.522 125.059738 2.33 127.050278 5.783 128.034271 10.311 128.062088 0.548 129.044724 0.565 129.069794 0.408 133.044891 5.154 134.05278 0.856 134.060074 1.786 135.044113 5.447 135.060532 9.509 135.091782 4.822 136.047516 1.518 136.075775 44.867001 136.078461 0.624 137.076309 1.318 139.054184 0.582 141.091095 0.526 145.064835 0.642 146.052734 4.053 146.06012 2.409 147.060562 3.039 149.039856 2.718 149.076233 3.251 149.710403 0.946 149.715546 1.945 149.718399 0.424 149.725571 0.706 152.062164 0.754 152.070724 1.532 152.107056 0.592 153.070007 0.651 153.10231 38.134998 153.105057 0.688 154.086319 6.379 159.060577 4.8 160.068314 1.058 161.076309 4.714 162.047745 0.85 163.055557 4.696 163.086746 9.813 163.091812 0.621 164.070755 44.334 164.106964 0.462 165.070084 2.493 166.077881 1.41 171.060776 1.157 173.051147 0.438 173.07663 1.628 173.516739 1.508 173.521271 0.798 173.523483 2.223 173.526703 2.102 175.091873 2.338 177.07132 18.431 181.093994 0.797 181.097397 41.077999 182.081528 3.733 185.076431 0.875 186.084183 1.386 196.068161 0.55 201.107697 7.097 205.097321 1.088 209.106033 0.858 209.128769 98.945999 210.112793 32.137001 218.134384 1.039 219.118317 31.919001 227.139389 38.808998 227.165375 0.883 229.102463 0.831 246.128571 1.124 247.112762 1.969 316.067719 2.638 317.070312 2.405 327.149811 1.465 345.161377 11.672 355.144348 0.985 373.156464 7.45 401.188171 1.105 455.234222 2.301 END IONS BEGIN IONS TITLE=CCMSLIB00010151413 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151413 SCANS=21689 55.054165 4.821 69.069839 2.878 79.054298 2.617 83.048965 3.272 84.044296 2.625 91.054237 3.465 93.069771 8.872 95.048981 3.444 95.085365 7.263 96.044136 3.765 96.080673 3.058 97.064842 2.625 98.060013 2.718 103.0541 2.238 108.080742 4.379 109.036316 2.573 109.044731 99.912003 110.072571 2.268 118.065117 2.506 120.080757 9.015 121.064728 29.434999 123.024231 4.096 123.060478 3.582 123.080338 3.102 124.075745 8.284 125.039658 2.975 127.050285 14.902 128.034241 20.834 135.044113 14.036 135.060532 24.502001 136.047516 3.911 136.07579 27.837999 137.07637 2.58 146.060226 3.184 147.060593 6.187 149.039963 2.769 149.076172 3.992 152.070755 3.1 153.10231 21.136 154.086197 9.344 159.060577 8.094 161.076416 6.609 163.055573 12.099 163.086868 8.307 164.070724 32.706001 173.076782 4.195 173.516739 3.886 173.527328 5.416 175.091705 2.383 177.071426 23.622999 181.097382 83.771004 182.081772 6.007 201.107681 7.912 205.097321 2.803 209.106033 2.212 209.128769 42.101002 210.112747 55.428001 219.118271 39.393002 227.139374 100.0 227.165375 2.275 229.102463 2.141 246.128571 2.896 247.112762 5.074 316.067719 6.796 317.070312 6.197 327.149811 3.775 345.161377 30.073999 355.144348 2.537 373.156464 19.195999 401.188171 2.848 455.234222 5.93 END IONS BEGIN IONS TITLE=CCMSLIB00010151414 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151414 SCANS=21690 55.054165 4.825 69.069839 2.881 79.054298 2.619 83.048965 3.275 84.044296 2.627 91.054237 3.469 93.069771 8.88 95.048981 3.447 95.085365 7.269 96.044136 3.768 96.080673 3.06 97.064842 2.628 98.060013 2.72 103.0541 2.239 108.080742 4.383 109.036316 2.575 109.044724 100.0 110.072571 2.27 118.065117 2.508 120.080757 9.023 121.064728 29.461 123.024231 4.099 123.060478 3.585 123.080338 3.105 124.075745 8.291 125.039658 2.978 127.050262 7.1 128.034241 20.853001 135.044083 14.048 135.060501 24.523001 136.047623 3.914 136.075806 27.863001 137.07637 2.583 146.060226 3.187 147.060593 6.192 149.039963 2.771 149.076172 3.996 152.070755 3.103 153.10228 21.155001 154.086258 9.352 159.060577 8.101 161.076416 6.615 163.055573 12.11 163.086929 8.314 164.070831 21.337999 173.076782 4.199 173.516739 3.89 173.52562 4.842 175.091705 2.385 177.071381 23.643999 181.097763 22.299 201.107925 7.919 205.096848 2.402 209.12915 3.618 210.113388 4.51 219.11853 8.193 END IONS BEGIN IONS TITLE=CCMSLIB00010151415 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151415 SCANS=21691 109.044785 10.894 121.064751 10.19 127.050285 17.788 135.044205 4.983 135.060699 4.105 136.047363 2.969 136.075455 2.536 153.102356 9.059 154.086075 6.29 163.055542 2.856 163.086792 6.461 164.070694 39.042 173.527222 6.465 177.071747 2.943 181.097336 100.0 182.081512 7.171 201.107407 8.173 205.097717 3.346 209.106033 2.641 209.128815 50.257 210.112747 66.166 219.118225 47.023998 227.139465 60.432999 227.165375 2.716 229.102463 2.556 246.128754 3.457 247.112762 6.057 327.149811 4.506 345.161224 35.900002 355.145233 2.652 373.156372 7.605 END IONS BEGIN IONS TITLE=CCMSLIB00010151416 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151416 SCANS=21692 127.050331 2.558 164.070602 5.897 173.52916 4.757 181.097229 42.042 182.082458 2.277 209.128632 25.416 210.112686 38.861 227.139328 100.0 246.128357 2.436 316.067719 6.796 317.070312 6.197 345.161835 11.096 355.143585 2.537 373.156494 19.195999 401.188171 2.848 455.234222 5.93 END IONS BEGIN IONS TITLE=CCMSLIB00010151417 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151417 SCANS=21693 55.054165 4.825 69.069839 2.881 79.054298 2.619 83.048965 3.275 84.044296 2.627 91.054237 3.469 93.069771 8.88 95.048981 3.447 95.085365 7.269 96.044136 3.768 96.080673 3.06 97.064842 2.628 98.060013 2.72 103.0541 2.239 108.080742 4.383 109.036316 2.575 109.044731 100.0 110.072571 2.27 118.065117 2.508 120.080757 9.023 121.064713 29.461 123.024231 4.099 123.060478 3.585 123.080338 3.105 124.075745 8.291 125.039658 2.978 127.050262 7.1 128.034195 20.853001 135.044052 2.961 135.060516 24.523001 136.07579 27.863001 137.07637 2.583 146.060226 3.187 147.060593 6.192 149.039963 2.771 149.076172 3.996 152.070755 3.103 153.102295 21.155001 154.086258 9.352 159.060577 8.101 161.076416 6.615 163.055466 12.11 163.086929 8.314 164.070801 21.337999 173.076782 4.199 173.52562 4.842 175.091705 2.385 177.071396 23.643999 181.097763 22.299 201.107925 7.919 205.096848 2.402 209.12915 3.618 210.113388 4.51 219.11853 8.193 END IONS BEGIN IONS TITLE=CCMSLIB00010151418 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151418 SCANS=21694 109.044785 10.894 121.064751 10.19 127.050285 17.788 135.060699 4.105 136.075455 2.536 153.102356 9.059 154.086075 6.29 163.055542 2.856 163.086792 6.461 164.070694 39.042 173.527084 5.945 177.071747 2.943 181.097321 100.0 182.081512 7.171 201.107407 8.173 205.097717 3.346 209.106033 2.641 209.128708 50.257 210.112717 66.166 219.118179 47.023998 227.139389 60.432999 227.165375 2.716 229.102463 2.556 246.128754 3.457 247.112762 6.057 327.149811 4.506 345.161102 35.900002 355.145233 2.652 373.156372 7.605 END IONS BEGIN IONS TITLE=CCMSLIB00010151419 PEPMASS=599.288 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=MCE-DRUG NAME=Rupintrivir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 INCHIAUX=CAYJBRBGZBCZKO-BHGBQCOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151419 SCANS=21695 127.050331 2.558 164.070694 5.897 173.529297 4.757 181.097198 42.042 182.082458 2.277 209.12854 25.416 210.11264 38.861 227.139236 100.0 246.128357 2.436 345.161346 11.096 355.143585 2.537 373.156464 19.195999 401.188171 2.848 455.233887 5.93 END IONS BEGIN IONS TITLE=CCMSLIB00010151420 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151420 SCANS=21696 41.038677 0.109 42.033951 0.43 49.270737 0.124 50.015175 3.472 51.022995 10.918 52.01825 1.163 53.002232 0.137 53.038677 0.158 54.033924 0.223 55.054272 0.608 58.774269 0.189 59.025795 0.156 61.007347 0.267 62.782574 0.148 63.022964 0.492 64.018219 0.331 65.026031 0.097 65.038628 0.435 66.033882 0.108 66.046379 0.204 67.041786 0.105 67.054222 0.419 74.015121 4.681 75.010399 1.629 75.022949 14.768 76.018211 3.654 76.030762 0.382 77.002205 2.358 77.013474 0.292 77.026024 0.376 77.038597 2.143 78.03389 0.843 79.041649 0.133 79.054245 1.536 80.049484 0.147 81.033592 0.196 85.007347 0.144 86.015198 0.105 87.02298 0.169 88.018211 0.856 88.0308 0.843 89.038605 3.171 90.03389 5.021 90.046448 0.707 91.041664 0.251 91.054268 0.715 92.04953 0.308 93.057343 0.147 94.052597 0.174 94.065147 0.141 95.049164 1.903 96.044472 1.465 98.015167 1.907 99.010414 12.738 99.022972 13.098 100.014679 0.127 100.018219 22.759001 100.021156 0.255 100.030792 0.441 101.026047 0.977 101.038612 0.225 102.033867 2.722 102.046532 0.101 103.041725 0.262 104.049515 0.412 105.033539 0.349 105.044777 0.285 105.057442 0.11 106.065231 0.26 107.060432 0.292 110.060074 0.328 112.01828 0.571 113.03875 0.12 114.033905 4.806 114.03624 0.103 114.046532 0.179 115.041702 7.499 115.054314 0.766 116.025719 0.677 116.04953 6.077 117.044769 0.161 117.05735 0.702 118.028793 1.631 118.065071 0.462 119.036705 0.194 119.049217 0.361 119.060463 0.193 120.044449 2.358 123.023071 0.201 124.005836 0.101 124.018265 0.646 125.026054 7.15 125.038651 0.504 126.033875 15.462 126.035965 0.218 126.046478 0.294 127.029106 0.128 127.041702 1.359 127.054375 0.174 128.036957 0.513 128.049545 1.778 128.061981 0.098 129.044785 2.821 129.057404 0.395 129.069946 0.214 130.04007 2.867 130.065262 0.396 131.060486 1.27 132.044495 0.461 132.068329 0.205 133.052277 0.498 134.060104 0.536 137.039017 0.13 138.03392 0.184 138.046509 0.197 139.041824 0.671 139.054337 2.473 140.037018 0.214 140.049591 6.675 140.062286 0.189 141.044815 4.12 141.057419 0.722 141.069962 0.144 142.052628 9.566 142.055145 0.149 142.065338 0.277 143.036636 0.591 143.049301 0.136 143.060471 4.174 143.073059 0.306 144.044495 10.971 144.055679 0.179 144.068314 0.365 145.064926 0.281 146.060089 0.754 147.055328 0.194 149.705643 0.17 149.711578 0.276 149.713821 0.311 149.716248 0.532 149.718689 0.099 149.726257 0.166 150.033997 0.94 150.046555 0.137 151.029175 0.697 151.041794 2.329 151.054382 0.152 152.036987 9.876 152.040619 0.108 152.049622 0.42 153.035385 0.123 153.03743 0.188 153.0448 35.298 153.052078 0.303 153.057434 1.787 154.040039 15.914 154.052612 0.91 154.065216 0.711 155.060471 3.357 156.055679 0.172 156.068375 0.262 156.080978 0.098 157.052353 1.263 157.063599 1.03 157.076263 0.147 158.071411 0.125 159.055405 0.842 161.070923 0.13 162.033981 0.716 163.041809 2.405 164.037094 0.103 164.049667 6.511 165.044952 3.149 165.057526 0.595 166.052826 2.249 166.065338 4.593 167.048004 0.388 167.060608 2.952 167.073196 1.355 168.044632 1.006 168.055832 1.312 168.06842 4.97 169.039886 0.204 169.052444 0.211 169.063614 14.941 169.076263 0.621 170.047668 6.497 170.060272 1.011 170.062714 0.284 170.064819 0.148 170.071411 36.762001 170.079849 0.204 171.055466 9.182 173.071198 0.789 173.523605 0.279 173.525803 0.248 177.045013 1.139 177.057755 0.104 178.040207 1.254 178.052841 8.756 178.065536 0.268 179.03537 0.397 179.048065 17.278999 179.060623 1.554 180.0457 0.166 180.048599 0.292 180.055862 41.039001 180.065399 0.3 180.068192 0.179 180.08107 0.263 181.052444 0.881 181.063675 2.386 181.076263 0.828 182.047806 0.152 182.071548 1.65 182.084167 0.286 183.042999 0.109 183.055603 0.308 183.067764 0.133 183.079376 2.81 183.091919 1.152 184.063446 0.245 184.075012 1.165 184.08725 0.834 185.071198 1.106 185.082443 0.378 186.066422 0.357 188.049835 0.142 189.044983 2.487 189.057678 0.142 190.052811 2.301 190.065353 0.208 191.048096 0.288 191.060623 9.325 192.055908 0.813 192.06842 3.408 193.063736 1.586 193.076233 2.098 194.060242 0.171 194.071533 5.22 194.084137 0.167 195.055573 6.494 195.066727 0.952 195.079315 2.422 196.074554 8.071 196.087204 0.352 197.068481 0.151 197.071472 0.385 197.073883 0.316 197.082352 58.431 197.090958 0.218 197.093124 0.433 198.066422 6.797 198.090103 2.968 198.102783 0.207 199.086929 0.099 200.082123 0.238 202.053024 0.103 203.060684 0.138 204.055984 0.889 205.051224 0.636 205.063812 0.283 205.07637 0.562 206.071609 1.102 206.084244 0.317 207.055374 0.124 207.06691 0.145 207.079468 0.633 207.091995 0.447 208.063461 0.726 208.074707 0.842 208.08728 2.928 209.071365 1.39 209.08252 11.84 209.094986 1.402 209.106888 0.12 210.066605 1.549 210.078674 0.169 210.090363 20.715 210.102875 6.831 211.074615 0.148 211.08699 1.26 211.098175 5.665 211.110413 0.142 212.082245 0.682 212.106201 0.26 215.048035 0.101 215.06073 0.166 216.05603 1.397 216.068604 0.488 217.063873 10.294 217.076263 0.188 218.059402 0.238 218.061737 0.184 218.071671 30.348 218.081787 0.134 218.084122 0.247 219.066956 0.228 219.079483 2.693 220.074738 0.694 220.087372 0.271 221.082565 3.736 222.066742 0.221 222.090286 1.842 223.09816 2.578 224.082199 0.802 224.118561 0.394 227.093857 0.193 230.071793 0.332 231.079422 0.214 232.087311 0.755 233.082687 0.364 233.095169 0.886 234.090485 1.483 234.102921 1.766 235.075928 0.17 235.080429 0.152 235.084213 0.629 235.087067 0.568 235.098145 100.0 235.10936 0.726 235.111954 0.709 235.116028 0.251 235.119934 0.114 236.082321 11.604 236.091736 0.392 236.095062 0.147 236.100388 0.187 236.105942 80.514 236.117035 0.534 236.119827 0.562 236.123932 0.228 237.090012 1.278 237.113846 0.229 239.093231 0.237 239.129501 1.27 249.11377 1.178 250.121506 0.449 251.113968 0.296 251.117218 0.324 251.129364 56.655998 251.141434 0.228 251.144714 0.352 251.149384 0.158 252.113449 1.851 253.108582 4.562 254.116318 0.731 255.124435 0.12 269.139954 13.914 315.181793 23.487 END IONS BEGIN IONS TITLE=CCMSLIB00010151421 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151421 SCANS=21697 55.054264 2.588 170.071472 1.677 173.521439 1.002 173.524063 1.15 180.054947 0.722 185.082642 0.836 193.075348 1.04 196.07431 2.869 197.082321 70.268997 198.066101 1.274 198.089035 1.097 209.082336 1.436 210.089523 1.398 211.098206 2.265 212.1064 1.105 222.089966 1.844 223.098206 0.973 227.093857 0.822 234.102859 1.705 235.098297 4.991 236.105972 10.276 239.13028 1.226 251.129486 51.196999 252.1138 1.39 253.10849 2.539 254.116211 1.716 269.140137 7.897 315.181793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151422 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151422 SCANS=21698 55.054264 3.683 170.071472 2.386 173.524033 1.636 180.054947 1.028 185.082642 1.19 193.075348 1.48 196.07431 4.084 197.082245 100.0 198.066101 1.813 198.089035 1.562 209.08252 1.806 210.089523 1.989 211.098206 3.223 222.089966 2.624 223.098206 1.384 227.093857 1.17 234.102448 2.426 235.098145 7.102 236.105911 14.624 251.129166 20.392 252.1138 1.978 253.108383 3.613 END IONS BEGIN IONS TITLE=CCMSLIB00010151423 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151423 SCANS=21699 173.521439 1.002 197.082153 1.441 251.128937 3.928 269.139862 2.625 315.181763 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151424 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151424 SCANS=21700 173.524109 1.705 197.082428 100.0 209.082184 2.432 212.1064 1.871 234.103561 1.769 235.098801 2.403 236.106049 14.215 239.13028 2.076 251.129623 86.682999 253.108673 2.414 254.116211 2.905 269.140228 13.37 315.182312 15.252 END IONS BEGIN IONS TITLE=CCMSLIB00010151425 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151425 SCANS=21701 55.054268 3.683 170.071411 2.386 173.524033 1.636 180.054947 1.028 185.082642 1.19 193.075348 1.48 196.07431 4.084 197.082214 100.0 198.066055 1.783 198.089035 1.562 209.082291 1.806 210.08992 1.989 211.098145 3.223 222.089951 2.17 223.097687 1.274 227.093857 1.17 234.102371 2.426 235.098068 7.102 236.105957 14.624 251.129211 20.392 252.113403 1.978 253.108154 3.613 END IONS BEGIN IONS TITLE=CCMSLIB00010151426 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151426 SCANS=21702 173.521439 1.002 197.082153 1.441 251.128906 3.928 269.139862 2.625 315.181702 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151427 PEPMASS=315.182 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=MCE-DRUG NAME=Resiquimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151427 SCANS=21703 197.082443 100.0 209.082184 2.432 212.1064 1.871 234.103561 1.769 235.098801 2.403 236.106049 14.215 239.13028 2.076 251.129547 86.682999 253.108765 2.414 254.116211 2.905 269.139984 13.37 315.182068 15.252 END IONS BEGIN IONS TITLE=CCMSLIB00010151428 PEPMASS=343.227 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=MCE-DRUG NAME=megestrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 INCHIAUX=VXIMPSPISRVBPZ-NWUMPJBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151428 SCANS=21704 43.017834 25.785999 55.054173 6.411 59.048996 9.184 65.038567 1.204 67.054062 7.863 69.069763 4.782 79.021172 1.817 79.054214 7.077 81.069786 6.22 83.048965 18.306 85.064728 3.34 87.0439 12.245 91.054176 9.438 93.069786 12.073 95.048988 3.385 95.08535 6.059 97.064644 36.949001 103.054329 1.681 105.069824 15.674 107.085426 12.091 109.064621 4.737 109.10096 4.373 111.080421 10.291 115.05426 8.86 116.06208 1.234 117.069901 5.086 119.085518 14.718 121.064819 5.54 121.101105 6.054 123.080711 2.895 128.062134 11.311 129.069946 22.054001 130.077744 7.148 131.085587 11.014 133.101212 13.748 137.096207 5.87 141.069931 4.923 142.077774 6.691 142.9505 1.362 143.085663 7.74 144.05722 1.288 144.093445 6.88 145.064865 4.415 145.101242 17.671 147.080276 4.027 147.116928 4.985 149.096359 3.724 149.713623 3.016 149.715775 8.332 150.046524 4.474 151.111847 3.874 152.062119 21.211 153.070038 3.231 154.077698 1.765 155.085663 5.313 156.093369 4.015 157.064911 16.148001 157.101242 14.651 158.07283 1.891 159.080292 3.696 159.117111 10.046 160.088364 4.084 161.096313 9.072 163.054352 4.612 163.111908 6.714 164.061981 1.704 165.070038 8.687 166.07782 3.828 167.085648 7.828 169.064941 3.363 169.101334 11.052 170.109344 3.003 171.080566 3.204 171.117218 8.684 172.088531 15.583 173.096573 5.076 173.132431 4.529 173.522171 3.113 173.524811 7.589 175.054382 1.436 175.112 29.879 176.062302 20.370001 177.070068 7.736 178.077942 46.678001 179.085739 29.598 180.093506 3.6 181.101273 6.985 183.117035 15.844 185.09671 2.895 185.133209 4.959 187.05452 9.381 187.112 100.0 187.148209 3.568 188.062302 7.221 189.070129 35.773998 189.127609 11.265 190.077866 4.432 191.085693 10.771 192.093414 1.946 193.101379 16.684999 194.109177 15.479 195.11705 9.5 197.132904 12.962 198.140594 4.287 199.148499 6.899 201.127609 2.581 207.117249 4.353 208.124954 5.384 209.132812 30.864 210.140579 5.492 211.148529 12.091 213.128296 4.263 215.088821 4.06 215.143982 6.15 219.117126 2.743 223.148483 24.808001 224.119751 1.831 224.156372 34.493 225.12767 3.54 225.164139 18.132 227.144211 3.518 229.159561 4.513 234.140762 2.024 237.164856 3.628 241.159256 10.755 243.175385 8.111 249.164291 6.548 252.151077 1.981 255.174576 6.702 257.190521 3.0 265.195312 5.343 267.174835 71.996002 282.19931 10.992 283.206604 5.475 285.187134 4.128 307.20636 7.569 325.217041 27.950001 343.129303 3.11 343.227417 91.869003 END IONS BEGIN IONS TITLE=CCMSLIB00010151429 PEPMASS=343.227 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=MCE-DRUG NAME=megestrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 INCHIAUX=VXIMPSPISRVBPZ-NWUMPJBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151429 SCANS=21705 43.017803 28.068001 55.054173 6.979 59.048996 9.997 67.054062 8.559 69.069763 5.206 79.054214 7.703 81.069786 6.771 83.048965 19.927 85.064728 3.636 87.0439 13.329 91.05407 8.692 93.069786 13.142 95.048958 3.684 95.08535 6.595 97.064629 40.219002 105.069717 17.061001 107.085426 13.161 109.064621 5.156 109.10096 4.76 111.080421 11.201 117.069885 4.06 119.08548 16.02 121.064819 6.031 121.101105 6.589 123.080711 3.152 129.070175 3.381 131.085541 11.989 133.101196 14.965 137.096207 6.389 142.077744 6.411 143.085663 8.425 145.101242 16.573999 147.080276 4.384 147.116898 5.426 149.096359 4.054 151.111847 4.217 155.085831 5.783 156.093369 4.37 157.101196 15.947 159.080139 4.023 159.117279 10.007 161.096313 9.875 163.111908 7.308 167.085541 3.485 169.101318 12.031 170.109482 3.269 171.117218 9.452 172.088745 4.027 173.096573 5.525 173.132431 4.93 175.111984 20.716999 181.101196 6.131 183.117035 17.246 185.09671 3.152 185.133209 5.398 187.111938 53.214001 189.127594 12.262 193.101395 4.553 194.109344 3.777 195.117111 9.564 197.13295 14.109 198.140594 4.666 199.148499 7.51 201.127609 2.809 207.117218 4.738 209.13298 32.710999 210.140503 3.66 211.148529 13.161 213.128296 4.64 215.088821 4.419 215.143982 6.694 223.148758 10.152 224.156754 19.447001 225.164398 10.376 227.144211 3.83 229.159561 4.913 237.164856 3.949 241.159256 11.707 243.175385 8.829 249.164398 7.127 255.174576 7.295 257.190521 3.265 265.195312 5.816 267.17514 35.080002 282.19931 11.964 283.206604 5.959 285.187134 4.494 307.20636 8.239 325.217133 30.424 343.129303 3.385 343.227417 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151430 PEPMASS=343.227 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=MCE-DRUG NAME=megestrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 INCHIAUX=VXIMPSPISRVBPZ-NWUMPJBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151430 SCANS=21706 43.017811 69.788002 55.054173 17.351999 59.048996 24.855 67.054062 21.280001 69.069763 12.943 79.054214 19.153 81.069786 16.834999 83.048996 49.544998 87.043915 33.139999 91.05407 21.611 93.069763 32.674999 95.048958 9.16 95.085312 16.396999 97.064659 100.0 105.069717 42.419998 107.085518 32.724998 109.064621 12.82 109.100838 11.007 111.080452 27.851 117.069885 10.095 119.085472 39.832001 121.064697 14.994 121.101105 16.384001 123.080711 7.836 129.070175 8.408 131.085541 29.809 133.101273 37.209 137.096283 11.174 142.077744 15.939 143.085663 20.948 145.101227 41.208 147.080276 10.9 147.116959 13.492 155.085831 14.379 156.093369 10.866 157.101181 39.651001 159.080139 10.004 159.117218 24.881001 161.096451 24.552999 167.085541 8.664 169.10144 29.913 170.109482 8.127 171.117172 23.502001 172.088745 10.013 173.096619 13.738 173.132462 12.259 175.112122 45.158001 181.101196 15.245 183.117096 42.881001 185.09671 7.836 185.133301 13.421 187.112106 46.082001 189.127167 9.224 193.101395 11.32 194.109344 9.392 195.117111 23.780001 197.132965 35.080002 198.140594 11.601 199.148392 18.673 207.117218 11.781 209.132996 81.332001 210.140503 9.1 211.14856 32.723999 223.148727 25.242001 224.156815 40.186001 225.164612 21.698999 227.144302 8.691 241.159256 8.36 249.164291 8.745 267.175415 41.159 END IONS BEGIN IONS TITLE=CCMSLIB00010151431 PEPMASS=343.227 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=MCE-DRUG NAME=megestrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 INCHIAUX=VXIMPSPISRVBPZ-NWUMPJBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151431 SCANS=21707 43.017765 8.515 83.048836 9.198 85.064728 6.832 87.043869 8.786 93.069878 6.031 95.085411 6.942 97.064636 28.906 107.085205 10.297 109.101067 8.946 111.080368 11.665 119.085533 5.634 121.065071 5.524 133.100998 14.369 137.096146 12.007 145.101273 10.639 147.116821 7.932 149.096359 7.618 151.111847 7.925 157.101257 8.947 159.117416 7.66 161.096161 15.844 163.111969 13.734 169.101044 10.252 171.11734 7.296 173.096527 7.694 173.132385 8.183 175.112106 38.931999 183.116882 12.856 185.133041 5.773 187.112137 100.0 189.127899 23.042999 197.132904 9.445 199.148666 8.85 201.127609 5.279 209.132919 10.56 211.148438 10.051 213.128296 8.719 215.143982 12.58 223.148865 16.724001 224.156845 36.546001 225.164749 19.499001 227.144119 7.197 229.159561 9.232 237.164856 7.421 241.159531 22.0 243.175446 16.591999 249.164703 13.394 255.175034 13.709 257.190521 6.136 265.195587 10.789 267.175507 65.922997 282.19931 22.483 283.207336 9.7 285.187134 8.444 307.206787 15.101 325.217834 35.376999 343.129059 5.998 343.228455 60.742001 END IONS BEGIN IONS TITLE=CCMSLIB00010151432 PEPMASS=343.227 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=MCE-DRUG NAME=megestrol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 INCHIAUX=VXIMPSPISRVBPZ-NWUMPJBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151432 SCANS=21708 97.064377 5.925 133.101334 3.17 163.111786 3.608 175.111465 9.932 187.111496 30.007999 189.127258 6.874 215.088821 4.419 223.148575 4.267 224.156097 4.517 225.162964 3.935 241.158691 5.609 243.175262 5.257 249.163895 3.664 255.173904 5.082 265.195038 5.816 267.174377 23.704 283.205963 5.959 307.205963 8.239 325.216675 30.424 343.129547 3.385 343.227081 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151433 PEPMASS=366.061 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=MCE-DRUG NAME=fludarabine phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1 INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 INCHIAUX=GIUYCYHIANZCFB-FJFJXFQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151433 SCANS=21709 40.018257 0.583 41.038689 0.168 43.017845 0.183 43.02916 0.412 53.013493 0.96 55.017773 0.204 55.029133 4.605 57.033428 0.179 57.934834 0.258 58.008831 0.077 58.932713 0.206 59.04908 0.156 61.010593 0.19 62.018394 0.159 62.963074 0.232 63.035347 0.273 63.997803 0.068 65.013451 0.819 66.021263 0.705 67.029099 1.357 68.024323 6.777 69.033424 0.615 71.012672 0.3 73.956161 0.167 79.021141 0.743 80.02433 17.264999 80.026443 0.239 81.017036 0.073 85.019699 0.142 85.028328 0.271 87.04393 0.219 92.024368 2.565 93.032181 0.823 97.028397 1.439 98.034943 0.073 98.984131 3.022 104.920479 0.104 107.035263 17.277 107.038994 0.146 107.040726 0.068 115.039001 0.735 134.036697 0.134 134.040115 0.47 134.046173 74.055 134.04863 0.148 134.051102 0.57 134.053955 0.264 134.057373 0.106 135.030273 0.131 137.918106 0.099 138.935989 0.084 138.962265 0.073 149.707077 0.165 149.713943 0.219 149.716263 0.412 149.722504 0.288 152.056763 0.307 152.941544 0.17 152.99469 0.089 153.044891 0.285 153.959259 0.377 154.02327 0.299 154.038696 0.117 154.044876 0.526 154.052444 100.0 154.059769 0.686 154.062042 0.176 154.075104 0.19 154.082214 0.321 154.957138 0.321 173.521545 0.085 173.524124 0.215 173.530441 0.15 213.016586 1.594 213.963486 0.205 214.945297 0.243 214.961456 0.368 215.959396 0.318 256.96701 0.089 261.94873 0.099 291.951904 0.435 292.452362 0.159 292.951447 0.207 300.95816 0.228 301.955261 0.153 366.062744 0.386 368.940002 0.105 END IONS BEGIN IONS TITLE=CCMSLIB00010151434 PEPMASS=366.061 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=MCE-DRUG NAME=fludarabine phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1 INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 INCHIAUX=GIUYCYHIANZCFB-FJFJXFQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151434 SCANS=21710 43.01775 0.392 55.017677 0.452 57.033302 0.398 59.048965 0.345 61.010517 0.42 62.018394 0.352 69.033302 1.363 71.012512 0.473 79.021027 1.258 85.028244 0.602 87.043762 0.458 97.02829 2.156 98.984024 6.7 107.035233 0.591 115.038948 0.801 134.046158 27.646 149.707077 0.366 149.722504 0.639 152.056747 0.359 153.044891 0.632 153.958954 0.393 154.02327 0.664 154.052444 100.0 154.075104 0.421 154.082214 0.711 173.523071 0.445 173.530441 0.332 213.016632 3.534 213.963654 0.455 214.962219 0.6 215.959396 0.706 291.951904 0.964 292.452362 0.352 292.951447 0.46 300.95816 0.505 301.955261 0.338 366.062744 0.856 END IONS BEGIN IONS TITLE=CCMSLIB00010151435 PEPMASS=366.061 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=MCE-DRUG NAME=fludarabine phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1 INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 INCHIAUX=GIUYCYHIANZCFB-FJFJXFQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151435 SCANS=21711 43.01775 0.624 55.017677 0.72 57.033302 0.633 59.048965 0.549 61.010517 0.669 62.018394 0.56 69.033302 2.17 71.012512 0.753 79.021027 1.31 85.028244 0.958 87.043762 0.729 97.028275 3.433 98.984032 10.667 107.035233 0.941 134.046158 44.015999 152.056747 0.572 153.044891 1.006 153.958954 0.625 154.052429 100.0 173.52951 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010151436 PEPMASS=366.061 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=MCE-DRUG NAME=fludarabine phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1 INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 INCHIAUX=GIUYCYHIANZCFB-FJFJXFQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151436 SCANS=21712 79.021072 0.828 97.028358 1.252 98.983978 0.704 154.0233 0.59 154.052475 100.0 154.082169 0.746 173.531387 0.362 213.016632 3.911 213.96376 0.503 215.959625 0.774 291.951904 1.067 292.452362 0.39 292.951447 0.509 366.062744 0.948 END IONS BEGIN IONS TITLE=CCMSLIB00010151437 PEPMASS=366.061 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=MCE-DRUG NAME=fludarabine phosphate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1 INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 INCHIAUX=GIUYCYHIANZCFB-FJFJXFQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151437 SCANS=21713 79.021004 1.258 97.028259 1.682 98.984001 1.571 115.038948 0.801 134.045822 0.379 149.707077 0.366 149.722504 0.639 154.023239 0.664 154.052444 100.0 154.075104 0.421 154.082245 0.711 173.523071 0.445 213.016647 2.59 213.963531 0.377 214.962219 0.6 215.959183 0.706 291.951904 0.331 300.95816 0.505 301.955261 0.338 END IONS BEGIN IONS TITLE=CCMSLIB00010151438 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151438 SCANS=21714 41.038681 1.899 42.033905 7.137 43.017853 3.482 43.054283 5.746 44.97942 8.702 46.99506 1.401 51.022964 1.778 53.038635 4.033 55.054127 15.159 57.033363 7.056 57.069572 3.304 58.995018 26.152 63.022926 1.722 65.038589 22.888 66.046432 2.513 67.041656 2.242 67.05407 22.458 68.979301 1.517 69.033295 4.007 69.069717 22.246 70.994972 8.533 71.049004 5.927 77.038574 1.998 78.046387 1.349 79.054115 10.083 80.049461 3.062 81.069771 30.157 82.06514 7.514 83.08532 13.146 85.010658 1.823 85.064507 2.078 88.039162 18.257999 91.05423 39.604 92.049492 4.242 92.062065 9.514 93.057327 20.969 93.069717 15.633 95.049026 8.696 95.085411 16.218 97.010674 12.009 97.064697 8.458 97.101036 9.575 99.026321 3.016 99.080292 5.136 100.021141 3.107 103.054207 2.821 104.062096 2.411 105.06971 7.748 107.072975 1.507 107.085365 23.027 108.080772 16.166 109.010689 2.765 109.064743 7.742 109.07605 10.44 109.10112 28.294001 110.018478 1.463 110.060066 6.94 111.026207 11.126 111.080276 17.618999 112.021507 15.774 112.075623 16.756001 113.059647 9.645 114.091301 16.634001 119.060417 1.605 119.085335 7.543 120.080788 1.607 121.076096 3.226 121.101105 11.541 122.018517 1.543 123.026207 5.612 123.080177 3.481 123.116753 3.596 125.041969 40.276001 125.096031 8.671 126.037178 46.254002 126.040154 0.968 127.111122 2.893 130.03186 3.718 132.08078 11.596 133.101303 3.283 135.026382 2.145 135.080399 3.528 135.116959 5.218 137.029572 1.203 137.042023 4.792 137.0961 4.339 137.132416 4.32 139.054153 1.277 139.111786 10.048 140.052872 9.561 140.070663 15.386 143.085907 2.386 144.08075 1.088 145.101013 4.076 147.117203 3.15 149.132477 10.259 149.706696 1.726 149.71344 1.208 149.716141 6.454 149.720886 2.328 149.728989 1.55 150.037186 9.875 151.045059 6.277 152.05275 17.409 152.062149 2.601 153.091156 11.242 155.106659 2.702 157.101715 2.428 158.081268 7.731 159.116699 2.597 163.045059 1.634 164.052902 29.281 165.048218 1.076 165.060776 4.819 165.070068 4.603 165.12764 6.147 166.06868 100.0 167.063919 36.368999 167.073074 1.425 167.085739 0.994 167.143173 4.642 168.048096 5.461 168.080856 0.979 170.117889 2.712 171.02652 2.584 171.1017 9.146 173.516251 3.0 173.518723 3.488 173.521835 4.394 173.524017 4.443 173.526688 4.982 173.532761 2.569 176.053162 4.805 177.127533 1.773 178.068741 42.342999 178.078094 2.269 179.085999 1.241 183.137405 2.196 188.128387 2.033 190.06897 2.882 192.084442 7.889 193.043213 21.645 194.100052 10.397 202.068924 2.278 204.084335 5.586 206.100357 4.046 208.116104 2.188 209.190094 2.11 216.08371 2.604 219.174774 4.551 225.185547 4.909 230.10025 4.851 237.069626 28.18 237.185516 11.27 244.116455 3.867 246.131744 4.78 255.195953 6.598 274.163116 2.715 284.147614 7.922 302.158356 17.261 314.19519 2.244 319.184082 1.729 320.168396 31.695 324.216644 2.469 332.205261 11.907 337.159821 2.081 384.236664 2.668 402.247223 14.519 420.259003 4.69 471.270721 3.072 489.281311 6.452 507.290436 18.447001 END IONS BEGIN IONS TITLE=CCMSLIB00010151439 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151439 SCANS=21715 43.017757 3.748 43.054276 8.149 55.054058 21.497999 57.033314 10.007 57.069572 4.686 58.994827 7.675 67.053978 31.849001 69.033295 5.683 69.06971 31.549 70.994781 5.081 71.049004 8.406 79.053955 14.299 81.069672 42.766998 83.085281 18.643 85.064507 2.947 88.039162 25.893 91.054016 14.085 93.069672 22.17 95.048927 12.333 95.085396 22.999001 97.064697 11.995 97.101036 13.579 99.080269 7.283 100.021141 4.406 105.06971 10.987 107.08535 32.657001 108.080582 7.121 109.064461 7.215 109.101082 40.125 111.026176 15.779 111.080276 24.986 112.021423 22.370001 112.075623 23.763 113.059647 13.679 114.091301 23.589001 119.085335 10.698 121.101105 16.367001 123.026184 7.958 123.080177 4.936 123.116753 5.1 125.041832 25.725 125.096031 12.297 126.037102 65.597 127.111122 4.102 130.03186 5.273 132.080551 6.128 133.101303 4.655 135.026428 3.042 135.080399 5.004 135.116959 7.4 137.042007 4.26 137.096085 6.153 137.132416 6.126 139.111786 14.25 140.052887 13.559 140.070663 21.82 143.085907 3.383 145.101013 5.781 147.117203 4.467 149.132462 14.549 150.037048 14.005 151.044998 8.902 152.052719 24.690001 153.091156 15.943 155.106659 3.832 157.101715 3.444 158.081268 10.964 159.116699 3.684 164.052902 41.525002 165.06076 6.834 165.127655 8.717 166.068695 100.0 167.063904 49.598999 167.143097 6.583 168.048172 7.744 170.117889 3.846 171.1017 12.97 173.516251 4.255 173.518723 4.947 173.521851 6.231 173.527115 7.066 173.532761 3.643 176.053162 6.814 178.068756 27.816 183.137405 3.115 188.128387 2.883 190.06897 4.087 192.084503 11.188 193.043427 12.845 194.100082 14.744 202.068924 3.231 204.084412 7.922 206.100357 5.738 208.116104 3.102 209.190094 2.993 216.08371 3.693 219.17482 6.454 225.185547 6.962 230.10025 6.88 237.069778 36.888 237.185654 15.983 244.116455 5.484 246.131744 6.778 255.195953 9.357 274.163116 3.85 284.147614 11.235 302.158356 24.479 314.19519 3.183 320.168701 44.949001 324.216644 3.501 332.205261 16.886 337.159821 2.951 384.236664 3.784 402.247223 20.59 420.259003 6.651 471.270721 4.357 489.281311 9.151 507.290436 26.160999 END IONS BEGIN IONS TITLE=CCMSLIB00010151440 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151440 SCANS=21716 43.017757 5.714 43.054138 6.02 55.054058 32.772999 57.033314 15.255 57.069572 7.144 58.994827 11.7 67.053978 48.554001 69.033295 8.664 69.069641 48.095001 70.994781 7.745 71.04895 10.922 79.053955 21.798 81.069633 65.196999 83.085243 28.421 85.064507 4.493 88.039032 32.030998 91.054016 21.472 93.069641 33.798 95.048927 18.801001 95.085335 35.062 97.064606 18.287001 97.101028 20.701 99.080177 11.103 100.021141 6.716 105.06971 16.75 107.085304 49.784 108.080582 10.856 109.064461 10.999 109.100983 61.168999 111.026176 24.055 111.080231 38.091 112.021423 34.103001 112.075516 36.227001 113.059586 20.851999 114.091217 16.948 119.085335 16.308001 121.101044 24.950001 123.026184 12.132 123.080177 7.525 123.116615 7.775 125.041832 39.217999 125.095879 18.747 126.037079 100.0 130.03186 8.039 132.080551 9.342 133.10112 7.097 135.026428 4.637 135.080399 7.628 135.116455 7.365 137.042007 6.494 137.09581 9.38 137.132431 7.334 139.111786 7.579 140.052811 20.67 140.07074 5.445 143.085907 5.157 145.101013 8.812 147.116776 6.81 149.132416 7.589 150.037048 21.35 151.044998 13.57 152.052673 37.639 153.090927 6.766 157.101715 5.25 159.116699 5.615 164.052795 63.303001 165.06076 10.418 165.127304 6.046 166.068695 73.799004 167.063919 62.59 168.047546 4.989 173.521851 9.499 176.053162 10.387 178.068726 33.484001 190.06897 6.23 192.084518 17.056 193.043411 19.582001 194.100113 22.476999 202.068924 4.925 204.084747 12.077 216.08371 5.63 END IONS BEGIN IONS TITLE=CCMSLIB00010151441 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151441 SCANS=21717 43.054344 8.149 69.069954 8.585 71.049164 8.406 81.069916 6.345 83.085403 6.092 88.039307 25.893 93.069855 4.11 95.085617 6.491 97.064972 4.138 97.101044 5.682 99.080475 3.157 107.085495 10.791 109.101234 26.319 111.080444 7.012 112.075836 11.218 113.059776 6.77 114.091408 23.589001 121.10125 6.818 123.116951 3.445 125.096275 10.528 126.037361 4.122 127.111122 4.102 133.101578 3.159 135.116943 7.4 137.09639 5.627 137.132614 6.126 139.111847 14.25 140.053085 7.282 140.070724 21.82 147.117722 3.713 149.132477 14.549 150.037033 3.402 152.052887 7.327 153.091187 15.943 155.106766 3.832 158.081253 10.964 164.053131 13.223 165.127716 8.717 166.068665 100.0 167.063919 49.598999 167.142929 6.583 168.048416 7.744 171.101685 12.97 173.518723 4.947 173.527115 7.066 178.068817 27.816 192.084427 3.259 193.043442 4.162 194.100143 9.54 204.084045 7.413 206.100433 5.738 208.116104 3.102 209.190094 2.993 219.17482 6.454 230.10025 6.88 237.06958 36.888 237.185333 12.548 244.116455 5.484 246.13147 6.778 274.163116 3.85 284.147217 11.235 302.157806 24.479 314.19519 3.183 320.168121 44.949001 332.204681 16.886 337.159424 2.951 384.235626 3.784 402.245697 17.945999 420.257446 5.122 507.286743 8.675 END IONS BEGIN IONS TITLE=CCMSLIB00010151442 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151442 SCANS=21718 71.048729 4.996 88.039047 14.2 109.101051 12.157 114.091164 15.027 125.095802 4.403 135.117691 4.762 137.132019 4.607 139.111649 9.402 140.052765 4.718 140.070541 15.962 149.132477 16.308001 153.091232 8.944 155.106537 4.65 158.081284 14.591 164.053101 4.519 165.127899 5.375 166.068726 100.0 167.063858 20.613001 167.14328 8.976 168.048218 6.57 170.117889 5.334 171.101761 6.678 173.516251 5.901 173.532761 5.052 178.06868 26.315001 183.137405 4.32 188.128387 3.998 194.099792 4.083 206.10025 6.478 225.185547 9.655 237.070068 36.199001 237.185913 22.166 246.132095 7.372 255.195953 12.977 284.148712 5.531 302.158936 32.957001 320.169342 54.373001 324.216644 4.855 332.206238 13.314 337.160248 4.04 384.237946 4.184 402.248535 28.555 420.260223 9.224 471.270721 6.042 489.281311 12.69 507.291656 36.280998 END IONS BEGIN IONS TITLE=CCMSLIB00010151443 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151443 SCANS=21719 43.017757 5.714 43.054138 6.02 55.054058 32.772999 57.033314 15.255 57.069572 7.144 58.994827 11.7 67.053978 48.554001 69.033295 8.664 69.069641 48.095001 70.994781 7.745 71.04895 10.922 79.053955 21.798 81.069633 65.196999 83.085243 28.421 85.064507 4.493 88.039032 32.030998 91.054016 21.472 93.069641 33.798 95.048927 18.801001 95.085335 35.062 97.064606 18.287001 97.101028 20.701 99.080177 11.103 100.021141 6.716 105.06971 16.75 107.085304 49.784 108.080582 10.856 109.064461 10.999 109.100983 61.168999 111.026176 24.055 111.080231 38.091 112.021423 34.103001 112.075516 36.227001 113.059586 20.851999 114.091217 16.948 119.085335 16.308001 121.101044 24.950001 123.026184 12.132 123.080177 7.525 123.116615 7.775 125.041832 39.217999 125.095879 18.747 126.037079 100.0 130.03186 8.039 132.080551 9.342 133.10112 7.097 135.026428 4.637 135.080399 7.628 135.116455 7.365 137.042007 6.494 137.09581 9.38 137.132431 7.334 139.111786 7.579 140.052811 20.67 140.07074 5.445 143.085907 5.157 145.101013 8.812 147.116776 6.81 149.132416 7.589 150.037048 21.35 151.044998 13.57 152.052673 37.639 153.090927 6.766 157.101715 5.25 159.116699 5.615 164.052856 63.303001 165.06076 10.418 165.127304 6.046 166.068695 73.799004 167.063919 62.59 168.047546 4.989 173.521851 9.499 176.053162 10.387 178.068726 33.484001 190.06897 6.23 192.084518 17.056 193.043411 19.582001 194.100113 22.476999 202.068924 4.925 204.084747 12.077 216.08371 5.63 END IONS BEGIN IONS TITLE=CCMSLIB00010151444 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151444 SCANS=21720 43.054344 8.149 69.069954 8.585 71.049164 8.406 81.069916 6.345 83.085403 6.092 88.039307 25.893 93.069855 4.11 95.085617 6.491 97.064972 4.138 97.101044 5.682 99.080475 3.157 107.085495 10.791 109.101234 26.319 111.080444 7.012 112.075836 11.218 113.059776 6.77 114.091408 23.589001 121.10125 6.818 123.116951 3.445 125.096275 10.528 126.037361 4.122 127.111122 4.102 133.101578 3.159 135.116943 7.4 137.09639 5.627 137.132614 6.126 139.111847 14.25 140.053085 7.282 140.070724 21.82 147.117722 3.713 149.132477 14.549 150.037033 3.402 152.052887 7.327 153.091187 15.943 155.106766 3.832 158.081253 10.964 164.053131 13.223 165.127716 8.717 166.06868 100.0 167.063919 49.598999 167.142929 6.583 168.048416 7.744 171.101685 12.97 173.518723 4.947 178.068817 27.816 192.084427 3.259 193.043442 4.162 194.100143 9.54 204.084045 7.413 206.100433 5.738 208.116104 3.102 209.190094 2.993 219.17482 6.454 230.10025 6.88 237.06958 36.888 237.185333 12.548 244.116455 5.484 246.13147 6.778 274.163116 3.85 284.147217 11.235 302.157806 24.479 314.19519 3.183 320.16806 44.949001 332.204681 16.886 337.159424 2.951 384.235626 3.784 402.245697 17.945999 420.257446 5.122 507.286743 8.675 END IONS BEGIN IONS TITLE=CCMSLIB00010151445 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ixabepilone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 INCHIAUX=FABUFPQFXZVHFB-PVYNADRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151445 SCANS=21721 71.048729 4.996 88.039047 14.2 109.101051 12.157 114.091164 15.027 125.095802 4.403 135.117691 4.762 137.132019 4.607 139.111649 9.402 140.052765 4.718 140.070541 15.962 149.132477 16.308001 153.091232 8.944 155.106537 4.65 158.081284 14.591 164.053101 4.519 165.127899 5.375 166.068726 100.0 167.063858 20.613001 167.14328 8.976 168.048218 6.57 170.117889 5.334 171.101761 6.678 173.516251 5.901 178.06868 26.315001 183.137405 4.32 188.128387 3.998 194.099792 4.083 206.10025 6.478 225.185547 9.655 237.070068 36.199001 237.185913 22.166 246.132095 7.372 255.195953 12.977 284.148712 5.531 302.158936 32.957001 320.169342 54.373001 324.216644 4.855 332.206238 13.314 337.160248 4.04 384.237946 4.184 402.248535 28.555 420.260223 9.224 471.270721 6.042 489.281311 12.69 507.291656 36.280998 END IONS BEGIN IONS TITLE=CCMSLIB00010151446 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151446 SCANS=21722 41.038685 0.327 42.033844 0.926 46.994991 0.53 51.022961 4.743 52.018227 0.409 53.002232 1.709 53.038551 23.398001 56.002293 0.654 56.049511 1.523 56.964691 24.768999 56.96793 0.595 58.028599 2.389 60.481228 1.08 61.010685 0.377 62.989826 6.081 63.997616 16.454 65.038437 1.021 67.992882 2.563 68.049393 0.913 68.982529 1.206 69.48642 6.965 74.975204 1.648 76.998138 29.646 77.003059 0.576 77.005836 0.434 77.987785 2.231 78.033791 3.548 78.491692 14.454 79.021065 6.455 79.041481 1.442 80.049316 92.869003 80.052299 0.349 80.054665 1.614 80.057663 1.565 80.060173 0.852 86.00341 93.945999 86.009048 1.684 86.012848 1.389 86.015366 0.915 86.505028 1.574 86.993034 3.626 87.005569 0.695 87.496933 28.725 90.483597 0.69 92.049324 0.959 94.065079 1.403 95.008682 62.845001 95.015099 0.85 95.022827 0.652 95.51075 0.67 95.998322 0.847 96.044342 20.750999 96.502228 10.325 97.511406 1.689 97.994926 0.833 99.004807 1.414 99.488251 3.688 100.981857 0.473 104.014008 8.236 106.516701 2.902 107.000053 2.547 107.06041 0.813 107.989555 1.153 108.044327 41.027 108.053185 0.657 108.493385 53.962002 108.500816 0.903 108.994781 1.575 110.05983 1.068 116.005157 62.046001 116.013138 0.935 116.506325 2.606 117.498688 44.598 117.506935 0.736 117.999962 1.234 119.060242 0.969 120.001297 2.022 125.010468 20.541 125.511139 0.688 126.503967 1.469 127.513138 2.371 129.006805 1.089 135.055267 0.961 137.070892 100.0 137.07991 2.064 137.095749 0.86 END IONS BEGIN IONS TITLE=CCMSLIB00010151447 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151447 SCANS=21723 42.033806 0.926 46.994991 0.53 51.02282 0.97 53.038486 23.398001 56.002293 0.654 56.964664 24.768999 56.96793 0.595 58.028599 2.389 60.481213 1.08 61.010685 0.377 62.989765 6.081 63.997585 16.454 65.038437 1.021 67.992874 2.563 68.049278 0.876 68.982506 1.206 69.486404 6.965 74.975174 1.648 76.998131 29.646 77.003059 0.576 77.005836 0.434 77.987747 2.231 78.033676 1.931 78.491661 14.454 79.021027 6.455 79.041481 1.442 80.049278 92.869003 80.054665 1.614 80.057663 1.565 80.060173 0.852 86.003387 93.945999 86.009048 1.684 86.012848 1.389 86.015366 0.915 86.505028 1.574 86.993019 3.626 87.005569 0.695 87.496918 28.725 90.483597 0.69 92.049324 0.959 94.065002 0.868 95.008659 62.845001 95.015099 0.85 95.022827 0.652 95.51075 0.67 95.998322 0.847 96.044235 9.479 96.502213 10.325 97.511391 1.689 97.994926 0.833 99.004807 1.414 99.488251 3.688 100.981857 0.473 104.013992 8.236 106.516685 2.902 107.000053 2.547 107.989555 1.153 108.044258 25.101999 108.053185 0.657 108.493385 53.962002 108.500816 0.903 108.994781 1.575 110.05983 1.068 116.005157 62.046001 116.013138 0.935 116.506325 2.606 117.498688 44.598 117.506935 0.736 117.999962 1.234 119.060173 0.969 120.001297 2.022 125.010468 20.541 125.511139 0.688 126.503967 1.469 127.513138 2.371 129.006805 1.089 135.055267 0.961 137.070892 100.0 137.07991 2.064 137.095749 0.86 END IONS BEGIN IONS TITLE=CCMSLIB00010151448 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151448 SCANS=21724 42.033798 1.235 46.995018 0.707 51.02282 1.292 53.038486 31.177 56.002293 0.872 56.964661 33.005001 56.96793 0.792 58.028618 3.184 60.481167 1.44 62.989761 8.103 63.997589 21.924999 65.038422 1.361 67.99279 1.106 68.049248 0.987 68.982468 1.607 69.486397 9.281 74.975151 1.629 76.998138 13.698 77.987717 2.973 78.03363 2.573 78.491661 19.259001 79.021042 5.174 79.041451 1.922 80.049278 100.0 80.054626 1.769 80.057625 1.359 80.060173 1.136 86.003387 40.317001 86.009056 0.729 86.505104 0.996 86.993019 4.831 87.496925 38.275002 92.049347 0.905 95.008659 83.738998 95.015091 1.132 95.022827 0.869 95.510941 0.893 95.998322 1.129 96.044228 12.63 96.502213 13.758 97.511436 1.864 99.004807 1.884 104.013992 10.974 106.516685 3.867 108.04425 8.237 137.071106 1.177 END IONS BEGIN IONS TITLE=CCMSLIB00010151449 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151449 SCANS=21725 56.964703 1.098 76.998611 1.624 79.020981 1.721 80.049278 13.935 86.003418 9.707 90.483597 0.69 95.008659 13.311 97.994926 0.833 99.488342 3.688 104.013947 1.06 107.000053 2.547 107.989548 1.153 108.04425 25.101999 108.493393 53.962002 108.500816 0.903 108.994781 1.575 116.005157 62.046001 116.013138 0.935 116.506325 2.606 117.498695 44.598 117.506935 0.736 117.999962 1.234 119.060196 0.648 120.001297 2.022 125.010468 20.541 125.511139 0.688 126.503967 1.469 127.513138 2.371 129.006805 1.089 135.055313 0.67 137.070892 100.0 137.07991 2.064 137.095749 0.86 END IONS BEGIN IONS TITLE=CCMSLIB00010151450 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151450 SCANS=21726 42.033813 0.572 46.994949 0.395 53.038483 7.995 56.964661 12.204 58.028561 1.599 60.481327 0.453 61.010685 0.401 62.989777 1.777 63.997578 6.305 65.038467 0.61 67.992897 2.728 68.049309 0.932 68.982613 0.405 69.486412 3.697 74.975197 1.754 76.9981 31.556999 77.003059 0.614 77.005836 0.462 77.987831 0.987 78.03376 1.201 78.491661 10.391 79.021034 6.871 79.041512 1.087 80.049278 98.852997 80.054695 1.718 80.057686 1.666 86.003387 100.0 86.009048 1.792 86.012848 1.479 86.015366 0.974 86.50499 1.675 87.005569 0.739 87.496918 4.438 92.049309 1.021 94.065002 0.924 95.008667 33.500999 95.015114 0.416 95.510445 0.442 96.044235 6.958 97.511353 1.798 99.488129 3.056 100.981857 0.504 104.014061 1.147 107.989571 0.448 108.044266 24.304001 108.053185 0.7 108.49337 8.174 110.05983 1.137 117.498619 1.873 119.060158 1.032 135.055252 1.023 137.070892 8.043 END IONS BEGIN IONS TITLE=CCMSLIB00010151451 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151451 SCANS=21727 42.033844 0.962 51.022854 1.29 53.038502 31.077 56.964676 23.487 58.028633 3.522 60.481167 1.761 62.989777 5.948 63.997585 16.427 65.038467 1.291 67.99279 1.353 68.049263 0.913 68.982468 1.965 69.486397 11.35 76.998116 16.75 77.987724 3.635 78.033615 3.146 78.491661 23.551001 79.021034 3.581 79.041443 2.294 80.049286 100.0 80.054657 1.572 80.05761 1.493 86.003387 49.300999 86.009056 0.891 86.505104 1.217 86.993103 1.251 87.496941 9.538 92.049469 0.923 95.008667 17.205999 96.04425 12.191 108.044258 6.912 137.071365 1.027 END IONS BEGIN IONS TITLE=CCMSLIB00010151452 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151452 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151452 SCANS=21728 76.998688 0.78 79.020943 0.921 80.049255 15.125 86.003426 5.513 95.008644 11.445 99.488358 1.243 104.013916 1.02 107.000229 1.268 108.04422 27.245001 108.493355 29.908001 108.995026 0.933 116.005127 36.986 116.013206 0.639 116.506218 1.749 117.498657 37.567001 117.506989 0.694 117.999802 1.002 119.060196 0.703 120.001152 1.249 125.010429 17.444 126.503853 1.594 127.51313 1.746 129.006744 1.154 137.070847 100.0 137.080063 1.984 END IONS BEGIN IONS TITLE=CCMSLIB00010151453 PEPMASS=137.071 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=MCE-DRUG NAME=N-Methylnicotinamide (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)c1cnccc1 INCHI=InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) INCHIAUX=ZYVXHFWBYUDDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151453 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151453 SCANS=21729 53.038471 9.498 56.964657 9.339 58.028549 1.527 62.989799 1.243 63.99757 4.761 67.992882 2.222 68.049324 0.854 69.48642 3.405 74.975197 1.747 76.998093 23.507999 77.9879 0.94 78.033806 1.426 78.491653 7.451 79.021042 6.155 79.04155 0.771 80.049278 100.0 80.054672 1.989 80.057678 1.635 86.00338 80.913002 86.009048 1.449 86.01284 1.27 86.504845 1.267 87.496902 3.182 92.049309 1.034 94.065086 0.773 95.008659 23.834999 96.044235 8.266 97.511314 1.355 99.488037 1.491 108.044258 24.077 108.493317 6.613 110.059647 1.06 117.498627 1.443 135.055008 0.887 137.070877 7.85 END IONS BEGIN IONS TITLE=CCMSLIB00010151454 PEPMASS=985.5 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=MCE-DRUG NAME=lanatoside C [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 INCHIAUX=JAYAGJDXJIDEKI-PTGWOZRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151454 SCANS=21730 43.017906 32.914001 45.033611 6.981 67.054283 7.114 69.033249 26.645 79.054192 9.572 95.048958 28.506001 97.064606 100.0 113.059471 51.195999 131.07048 14.54 173.521347 51.587002 173.527145 50.271 173.530869 36.194 END IONS BEGIN IONS TITLE=CCMSLIB00010151455 PEPMASS=985.5 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=MCE-DRUG NAME=lanatoside C [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 INCHIAUX=JAYAGJDXJIDEKI-PTGWOZRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151455 SCANS=21731 69.033249 26.645 95.048958 28.506001 97.064568 100.0 113.059471 51.195999 131.07048 14.54 173.521347 51.587002 173.527145 50.271 173.530869 36.194 END IONS BEGIN IONS TITLE=CCMSLIB00010151457 PEPMASS=985.5 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=MCE-DRUG NAME=lanatoside C [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 INCHIAUX=JAYAGJDXJIDEKI-PTGWOZRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151457 SCANS=21733 69.033249 18.961 95.048889 23.193001 97.064598 100.0 113.059425 46.924999 173.530869 44.450001 END IONS BEGIN IONS TITLE=CCMSLIB00010151458 PEPMASS=985.5 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=MCE-DRUG NAME=lanatoside C [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 INCHIAUX=JAYAGJDXJIDEKI-PTGWOZRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151458 SCANS=21734 69.033195 20.620001 95.049004 28.506001 97.064545 100.0 113.059502 51.195999 131.07048 14.54 173.521347 51.587002 END IONS BEGIN IONS TITLE=CCMSLIB00010151459 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151459 SCANS=21735 41.026096 0.146 41.038651 5.501 42.033916 3.926 51.022984 0.119 52.018238 0.103 53.002243 0.105 54.010101 0.135 54.033878 5.44 55.017914 0.105 67.041634 2.628 68.049423 27.444 68.052605 0.315 68.055878 0.189 69.044731 0.15 78.033829 0.103 86.060081 0.132 91.054291 0.05 95.04985 0.056 95.052078 0.197 95.060318 100.0 95.063148 1.378 95.06675 1.143 95.071198 0.716 95.074287 0.563 95.078575 0.246 96.044426 0.208 105.069855 0.105 133.101227 0.206 149.698044 0.051 149.701019 0.069 149.704163 0.086 149.707336 0.108 149.710587 0.158 149.713882 0.14 149.717117 0.26 149.72049 0.152 149.723648 0.141 149.726974 0.111 149.730026 0.067 201.13887 16.552 END IONS BEGIN IONS TITLE=CCMSLIB00010151460 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151460 SCANS=21736 41.038555 2.25 42.033813 0.263 54.033806 0.397 67.041519 1.07 68.049324 22.233999 68.053505 0.538 68.055878 0.323 95.052155 0.336 95.060196 100.0 95.066811 1.953 95.071136 1.223 95.074287 0.963 95.078575 0.42 105.069832 0.179 133.10141 0.179 201.13887 28.288 END IONS BEGIN IONS TITLE=CCMSLIB00010151461 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151461 SCANS=21737 41.038555 3.402 42.033813 0.397 54.033806 0.6 67.041519 1.618 68.049324 33.612999 68.053505 0.813 68.055878 0.489 95.060265 100.0 95.066734 1.933 95.071327 1.257 95.074356 0.976 95.078621 0.335 105.069832 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010151462 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151462 SCANS=21738 68.049309 1.363 95.052132 0.263 95.060219 100.0 95.066765 1.953 95.071198 1.223 95.074333 0.963 95.078552 0.42 133.10141 0.179 201.139008 4.793 END IONS BEGIN IONS TITLE=CCMSLIB00010151463 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151463 SCANS=21739 68.049614 0.24 95.05217 0.444 95.060104 100.0 95.06694 1.942 95.070923 1.463 95.074165 1.025 95.078575 0.32 201.138855 37.356998 END IONS BEGIN IONS TITLE=CCMSLIB00010151464 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151464 SCANS=21740 41.038555 3.402 42.033813 0.397 54.033806 0.6 67.041519 1.618 68.049332 33.612999 68.053505 0.813 68.055878 0.489 68.057808 0.369 95.06028 100.0 95.06678 1.933 95.071335 1.257 95.074356 0.976 95.078621 0.335 105.069832 0.27 END IONS BEGIN IONS TITLE=CCMSLIB00010151465 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151465 SCANS=21741 68.049301 1.363 95.052132 0.263 95.060226 100.0 95.066757 1.953 95.071236 1.223 95.074341 0.963 95.078552 0.42 133.10141 0.179 201.139008 4.793 END IONS BEGIN IONS TITLE=CCMSLIB00010151466 PEPMASS=201.139 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=MCE-DRUG NAME=Medetomidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(C)c(C(C)c2cnc[nH]2)ccc1 INCHI=InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) INCHIAUX=CUHVIMMYOGQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151466 SCANS=21742 68.049614 0.24 95.05217 0.444 95.060112 100.0 95.066963 1.942 95.0709 1.463 95.074165 1.025 95.078575 0.32 201.13887 37.356998 END IONS BEGIN IONS TITLE=CCMSLIB00010151467 PEPMASS=273.086 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=MCE-DRUG NAME=NIMUSTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 INCHI=InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) INCHIAUX=VFEDRRNHLBGPNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151467 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151467 SCANS=21743 41.269039 0.193 41.748959 0.032 42.033936 3.217 43.983814 0.135 44.991634 0.154 45.987232 0.139 46.995068 0.074 49.010738 0.041 52.018253 3.215 54.031418 0.035 54.033886 33.554001 54.036816 0.089 55.041729 1.582 56.013187 0.178 57.934864 0.033 58.932682 0.052 60.986511 3.152 61.01067 2.068 61.994312 0.072 62.018448 0.09 63.002167 0.639 63.026348 0.139 73.953606 0.04 78.997055 5.859 78.99926 0.097 79.021225 0.182 80.013084 0.043 80.049561 0.048 81.001266 0.041 81.02124 0.032 81.024178 0.041 81.029839 0.034 81.036072 0.049 81.04023 0.143 81.044701 100.0 81.046989 1.421 81.049843 0.654 81.053314 0.499 81.05555 0.306 81.05925 0.135 81.064659 0.032 81.06752 0.039 82.052605 1.377 88.981514 0.035 90.979309 0.058 95.060425 0.037 96.055542 0.614 96.06813 0.033 97.007637 2.668 102.013084 0.046 105.928268 0.062 106.992004 2.515 107.010658 0.329 107.024117 0.044 107.982086 0.114 108.055702 0.11 108.989868 0.038 109.063599 0.092 122.071342 13.695 122.074074 0.16 122.076668 0.111 123.003021 0.04 123.005569 2.527 123.079163 1.103 123.938789 0.032 123.977028 0.478 125.002563 0.725 137.08223 0.391 137.954514 0.074 139.000534 5.56 139.003082 0.069 139.005966 0.056 139.097916 0.596 140.082001 0.107 141.01619 0.647 141.98761 0.534 148.050659 0.071 149.699265 0.044 149.7052 0.067 149.712143 0.104 149.715591 0.141 149.717682 0.11 149.725204 0.08 149.730774 0.032 151.00058 0.446 151.967621 0.052 151.972 0.042 153.949722 0.091 157.011093 5.508 157.01503 0.041 159.015213 0.037 165.035278 0.08 165.044464 0.296 165.051071 0.25 165.057526 0.036 165.059875 0.062 165.064423 0.083 165.066711 0.16 165.070709 0.505 165.077255 79.343002 165.085602 0.448 165.087936 0.201 165.090378 0.105 165.09938 0.038 165.103378 0.208 165.110092 0.377 165.119217 0.134 165.128372 0.078 166.988312 0.09 166.991211 0.032 166.995529 12.312 167.003983 0.09 169.977768 0.031 173.522598 0.075 173.525681 0.072 179.967117 0.071 180.027206 0.041 183.087875 0.531 183.942535 0.132 185.006195 1.919 194.103912 1.291 194.990509 9.047 195.001144 0.057 213.00116 0.469 213.952988 0.074 243.088318 0.11 273.086761 0.233 END IONS BEGIN IONS TITLE=CCMSLIB00010151468 PEPMASS=273.086 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=MCE-DRUG NAME=NIMUSTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 INCHI=InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) INCHIAUX=VFEDRRNHLBGPNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151468 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151468 SCANS=21744 41.268162 0.201 41.270283 0.186 42.033806 0.387 52.01807 0.468 54.033745 4.731 61.010517 0.8 62.018448 0.204 78.99688 0.68 79.021187 0.341 81.044563 73.780998 81.04982 1.485 81.053169 1.132 81.05555 0.695 81.05899 0.306 96.055527 1.393 97.007484 2.065 106.991882 1.042 122.071228 8.246 123.005379 0.347 123.078949 0.538 125.002449 0.991 137.08223 0.888 139.000519 2.179 139.098083 0.386 140.08197 0.242 141.016205 0.731 141.987717 0.164 153.949722 0.206 157.011047 6.804 165.035278 0.181 165.044464 0.673 165.051071 0.566 165.077194 100.0 165.103378 0.471 165.110092 0.855 165.119217 0.304 165.128372 0.177 166.99559 2.586 173.521851 0.156 183.087906 0.634 185.006226 1.0 194.103897 2.929 194.990463 14.784 213.00116 1.063 213.952988 0.167 243.088318 0.25 273.086761 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010151469 PEPMASS=273.086 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=MCE-DRUG NAME=NIMUSTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 INCHI=InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) INCHIAUX=VFEDRRNHLBGPNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151469 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151469 SCANS=21745 42.033806 0.524 52.01807 0.634 54.033745 6.412 61.010517 1.084 62.018448 0.276 78.99688 0.922 79.021294 0.23 81.044556 100.0 81.04982 2.013 81.053169 1.534 81.05555 0.942 81.05899 0.414 96.055527 1.888 97.007484 2.799 106.991882 1.413 122.071198 11.176 123.005379 0.47 123.078949 0.73 125.002449 1.343 137.08223 1.203 139.000519 2.953 140.08197 0.328 141.016205 0.991 141.987717 0.223 157.011047 9.223 165.07724 27.933001 166.99559 3.505 185.006256 1.356 END IONS BEGIN IONS TITLE=CCMSLIB00010151470 PEPMASS=273.086 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=MCE-DRUG NAME=NIMUSTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 INCHI=InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) INCHIAUX=VFEDRRNHLBGPNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151470 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151470 SCANS=21746 41.268158 0.201 41.270271 0.186 79.021156 0.341 81.044937 0.823 122.071358 0.596 137.082138 0.555 139.098007 0.265 153.949707 0.206 165.044479 0.6 165.051102 0.566 165.077164 100.0 165.103546 0.465 165.110092 0.855 165.119141 0.238 165.128372 0.177 166.995529 0.417 183.087784 0.634 185.006302 0.162 194.103882 2.372 194.990448 14.784 213.001083 1.006 213.952988 0.167 243.08847 0.25 273.086761 0.529 END IONS BEGIN IONS TITLE=CCMSLIB00010151471 PEPMASS=273.086 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=MCE-DRUG NAME=NIMUSTINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 INCHI=InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) INCHIAUX=VFEDRRNHLBGPNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151471 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151471 SCANS=21747 41.268166 0.191 41.270294 0.174 79.021156 0.337 81.044823 2.079 122.07132 1.794 137.082306 0.717 139.098129 0.391 153.949753 0.166 165.035278 0.183 165.044449 0.683 165.051025 0.482 165.077225 100.0 165.103226 0.478 165.110107 0.774 165.119278 0.309 166.995621 0.977 173.521851 0.158 183.088104 0.397 185.006073 0.354 194.103912 2.973 194.990494 13.653 213.001236 1.079 243.088104 0.19 END IONS BEGIN IONS TITLE=CCMSLIB00010151472 PEPMASS=352.191 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=MCE-DRUG NAME=Tamibarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151472 SCANS=21748 41.038666 0.43 43.017902 0.826 43.75985 0.146 46.995098 0.308 50.015186 5.07 51.023022 0.517 52.030811 0.772 53.038658 0.215 55.017933 0.209 55.054295 0.985 55.934513 0.509 57.06987 0.998 57.756561 0.184 61.010731 1.708 62.015156 0.542 62.018475 1.105 63.022953 0.732 65.038582 8.49 66.010056 0.498 66.04641 0.217 67.017868 0.273 67.054169 7.312 68.025703 0.196 69.069778 2.272 71.929337 0.206 72.937119 1.105 75.022949 4.346 76.030762 14.658 77.002228 0.376 77.038589 1.058 78.010071 0.241 78.046425 15.38 79.017845 0.601 79.021133 3.166 80.025681 0.194 82.004944 0.268 85.064606 5.441 87.022949 0.475 88.030777 3.961 89.038589 6.266 90.046394 0.219 91.054237 2.863 92.025719 0.232 93.033508 0.433 94.004959 0.164 95.012787 1.578 95.049179 0.961 103.017876 6.361 104.025688 6.988 105.033539 2.959 105.044693 0.218 106.041351 4.024 107.049194 1.378 108.020615 0.414 109.028435 1.032 111.044083 0.287 111.1166 1.976 115.054192 0.248 116.025703 4.748 116.908882 0.142 117.033501 2.115 118.041252 0.444 119.012848 0.148 119.049232 1.431 121.028427 1.669 121.039604 0.192 121.064919 0.652 131.049347 0.37 132.02066 5.635 132.044495 0.729 133.028519 0.529 134.036285 10.398 135.007629 0.275 135.080582 1.404 139.002686 0.978 139.039032 1.873 143.012863 1.309 144.020691 1.307 145.028488 6.936 147.007599 0.202 147.04422 1.939 149.023422 22.160999 149.034592 2.402 149.71402 0.471 149.716339 0.864 150.046494 0.243 152.062149 0.261 159.007751 0.266 159.044266 0.848 160.015625 4.305 161.023453 1.028 162.031281 5.766 168.925446 2.039 169.933014 0.347 172.015701 4.111 173.023575 5.233 173.521683 0.196 173.523544 0.459 173.526566 0.215 173.529175 0.29 174.031418 0.216 175.030273 0.245 175.0392 38.001999 175.048111 0.259 177.05481 0.361 185.927856 0.625 186.936035 3.481 187.039246 1.003 188.010666 5.747 189.018463 0.636 190.026382 1.457 196.920395 0.75 197.910446 0.791 200.010696 0.35 201.017975 0.309 201.05484 0.324 202.026749 0.416 203.034195 18.028 203.938843 0.73 204.946228 0.507 212.897797 1.105 214.931473 0.37 215.034409 1.666 216.005692 0.593 216.04213 0.661 217.013397 1.32 218.008759 0.276 218.021332 46.040001 228.928909 1.548 229.049942 0.861 229.936432 0.413 230.021332 1.646 230.908859 0.378 231.011536 0.25 231.015793 0.669 231.018524 0.677 231.02916 100.0 231.042984 0.456 231.083115 0.332 232.036545 0.448 233.044769 37.422001 242.081787 1.415 243.583115 0.283 245.044647 0.783 245.932022 0.905 246.939209 1.276 254.081635 0.15 257.081238 0.634 263.941864 0.55 268.097473 2.442 271.097229 0.276 273.075562 0.744 273.926575 3.762 282.113098 4.213 291.936981 1.714 296.128845 2.758 299.09198 4.905 317.102051 7.229 323.944336 0.407 352.190826 6.241 END IONS BEGIN IONS TITLE=CCMSLIB00010151473 PEPMASS=352.191 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=MCE-DRUG NAME=Tamibarotene [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151473 SCANS=21749 41.038666 0.857 43.017902 1.648 46.995098 0.614 55.054321 1.966 55.934513 1.015 57.06987 1.991 61.010731 3.409 62.018475 2.205 65.038574 5.168 67.054169 14.595 69.069778 4.534 79.021133 6.319 85.064606 10.86 89.038818 0.792 91.054276 3.608 95.049255 1.099 107.049248 2.751 111.1166 3.943 119.049294 2.856 121.028419 0.657 121.064964 1.3 131.049347 0.738 132.044617 1.455 134.036835 0.617 135.080658 2.412 139.0392 1.275 145.028702 2.309 147.044281 3.87 149.023483 44.230999 149.714569 0.675 159.044266 1.692 160.015625 2.531 162.031418 1.921 168.925446 4.069 169.933014 0.693 173.023911 1.104 173.523407 0.815 173.529175 0.58 175.039307 53.886002 177.05481 0.72 185.927856 1.248 186.936035 6.948 187.039246 2.002 188.010757 10.478 190.026871 1.249 196.920395 1.496 197.910446 1.578 201.017975 0.617 201.05484 0.647 202.026749 0.83 203.034256 32.112 203.938843 1.458 204.946228 1.012 212.897797 2.205 214.931473 0.739 215.034409 3.326 216.005676 1.001 216.04213 1.319 217.013397 2.634 218.02153 35.026001 228.928909 3.09 229.049942 1.719 229.936432 0.824 230.021301 3.284 230.908859 0.754 231.029236 100.0 231.083115 0.662 232.036545 0.894 233.044769 74.690002 242.081833 2.825 243.583115 0.565 245.044647 1.563 245.932022 1.806 246.939209 2.546 257.081238 1.266 263.941864 1.099 268.097473 4.874 271.097229 0.551 273.075562 1.486 273.926575 7.508 282.113098 8.41 291.936981 3.422 296.128845 5.505 299.09198 9.79 317.102051 14.428 323.944336 0.812 352.190826 12.457 END IONS BEGIN IONS TITLE=CCMSLIB00010151474 PEPMASS=352.191 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=MCE-DRUG NAME=Tamibarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151474 SCANS=21750 41.038666 1.591 43.017975 3.059 46.995098 1.139 55.054321 3.648 55.934513 1.884 57.069923 3.695 61.010731 6.326 62.018581 4.092 65.038658 9.59 67.054291 27.084 69.069901 8.414 79.021278 11.726 85.064758 3.5 89.038818 1.469 91.054276 6.696 95.049255 2.039 107.049248 5.105 119.049294 5.299 121.028419 1.219 121.064964 2.413 131.049347 1.369 132.044617 2.701 134.036835 1.145 135.080658 4.475 139.0392 2.366 145.028702 4.285 147.044281 7.181 149.023514 82.082001 159.044266 3.141 160.015625 4.696 162.031418 3.565 168.925446 7.551 169.933014 1.285 173.023911 2.048 173.523407 1.512 175.039307 100.0 177.05481 1.337 185.927856 2.315 186.936035 12.893 187.039246 3.715 188.010757 19.445 190.026871 2.317 196.920395 2.777 197.910446 2.928 201.017975 1.144 201.05484 1.2 202.026749 1.54 203.034256 59.591999 203.938843 2.705 204.946228 1.877 212.897797 4.092 214.931473 1.372 215.034409 6.172 216.005676 1.858 216.04213 1.382 217.013397 4.888 218.02153 64.999001 228.928879 1.524 229.050171 1.536 230.021301 6.095 230.908859 1.399 231.029373 59.256001 232.036224 1.341 233.04509 17.997 242.081665 1.154 268.097321 1.36 282.112427 1.44 END IONS BEGIN IONS TITLE=CCMSLIB00010151475 PEPMASS=352.191 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=MCE-DRUG NAME=Tamibarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151475 SCANS=21751 43.017735 0.708 57.069767 1.005 62.01823 1.149 65.038307 1.615 67.053947 8.561 69.06958 2.854 79.02095 6.024 85.064514 10.86 111.116554 3.943 149.02327 5.704 203.034241 0.631 215.034424 1.753 216.04213 1.319 218.021408 0.901 228.928909 3.09 229.050186 1.719 229.936432 0.824 231.029297 100.0 231.083115 0.662 232.036804 0.894 233.044891 74.690002 242.082108 2.825 245.045029 1.563 245.932022 1.806 246.93924 2.01 257.081238 1.266 263.942352 1.099 268.097565 4.874 273.075714 1.486 273.927002 5.209 282.113373 8.41 296.129028 5.505 299.092682 3.163 317.103241 1.187 352.19165 3.9 END IONS BEGIN IONS TITLE=CCMSLIB00010151476 PEPMASS=352.191 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=MCE-DRUG NAME=Tamibarotene (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151476 SCANS=21752 62.018539 0.887 67.054207 3.395 79.021187 3.734 85.064713 8.087 111.11673 1.95 149.023392 1.369 149.714569 0.915 173.529175 0.786 229.049088 0.989 229.936417 0.86 231.029083 89.862999 233.044617 100.0 242.081314 1.833 243.583115 0.765 245.043594 0.755 246.939178 3.451 263.941193 1.044 268.097229 1.998 271.097229 0.747 273.075256 1.14 273.92627 10.176 282.112518 3.762 291.936981 4.638 296.128204 2.333 299.091736 13.268 317.101959 19.552999 323.944336 1.101 352.190582 16.882999 END IONS BEGIN IONS TITLE=CCMSLIB00010151477 PEPMASS=392.122 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=MCE-DRUG NAME=Tavapadon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1 INCHI=InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27) INCHIAUX=AKQXQLUNFKDZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151477 SCANS=21753 51.023003 9.0 57.044582 4.044 58.028603 6.716 61.010548 3.596 62.018303 5.212 63.023022 1.892 65.038658 2.589 75.022949 7.052 76.030746 1.87 77.03862 10.776 78.04644 14.573 83.023857 3.524 89.038719 2.481 91.054306 13.833 95.049187 10.474 96.044235 4.011 102.046448 23.861 103.054268 2.485 112.039406 1.843 115.054253 13.349 116.049568 1.458 116.06221 1.804 117.069824 9.842 119.049065 1.943 124.019302 8.281 126.046471 3.992 127.054283 11.416 128.049545 1.782 128.062073 100.0 129.069901 20.908001 130.065231 6.693 142.065201 1.889 143.073044 5.881 144.025574 3.184 144.080856 23.643 145.064835 28.67 146.06015 1.383 147.08049 6.627 149.023087 4.841 149.71608 7.687 150.046646 2.206 153.057343 1.895 154.065155 4.057 155.060455 6.03 157.075912 3.047 158.096222 5.057 170.060089 2.442 171.068115 7.193 172.075867 20.957001 173.521301 4.402 173.523666 4.728 173.526276 3.084 174.046692 1.602 176.062042 1.685 181.044846 1.551 182.040298 1.962 186.091782 3.755 229.09787 11.002 272.088715 56.404999 277.058746 2.885 293.090881 7.441 315.095398 6.523 392.121887 49.508999 END IONS BEGIN IONS TITLE=CCMSLIB00010151478 PEPMASS=392.122 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=MCE-DRUG NAME=Tavapadon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1 INCHI=InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27) INCHIAUX=AKQXQLUNFKDZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151478 SCANS=21754 57.044582 8.168 58.028603 13.565 61.010548 7.264 62.018303 10.527 83.023857 7.118 91.05423 6.817 96.044235 8.101 115.054039 11.918 117.069756 19.879 124.019264 16.725 128.061935 49.651001 129.069839 22.063 130.065384 5.863 143.073044 11.878 144.025604 6.431 144.080856 23.306 145.064774 31.59 147.08046 13.385 149.023087 9.779 154.065155 8.195 155.060486 10.336 157.075851 6.154 158.096222 10.214 171.068298 6.677 172.075928 23.83 173.521301 8.892 186.091782 7.585 229.09787 22.222 272.089172 51.271999 293.090881 15.03 315.095398 13.176 392.121887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151479 PEPMASS=392.122 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=MCE-DRUG NAME=Tavapadon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1 INCHI=InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27) INCHIAUX=AKQXQLUNFKDZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151479 SCANS=21755 57.044582 15.93 58.028603 26.458 61.010548 14.167 62.018303 20.531 83.023857 13.882 91.05423 13.297 96.044235 15.799 115.054039 23.245001 117.069756 38.772999 124.019264 32.620998 128.061935 96.839996 129.069839 43.030998 130.065384 11.434 143.073044 23.166 144.025604 12.542 144.080856 45.455002 145.064774 61.612 147.08046 26.106001 149.023254 19.072001 154.065155 15.983 155.060486 20.16 157.075851 12.002 158.096222 19.921 171.068298 13.023 172.075928 46.477001 173.521301 17.343 186.091782 14.793 229.09787 43.341 272.089172 100.0 293.090881 29.313999 315.095398 25.698 392.120514 16.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010151481 PEPMASS=392.122 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=MCE-DRUG NAME=Tavapadon [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1 INCHI=InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27) INCHIAUX=AKQXQLUNFKDZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151481 SCANS=21757 57.044563 14.571 58.028622 26.458 61.010548 14.167 62.01833 20.531 83.023888 13.185 91.05423 13.297 96.04406 15.799 115.054207 16.591999 117.069901 35.083 124.019272 32.620998 128.061935 96.839996 129.069885 43.030998 143.073288 23.166 144.080917 45.455002 145.064804 58.990002 147.080444 26.106001 149.023224 19.072001 154.065109 15.983 155.06041 20.16 157.07547 11.819 158.096329 19.921 171.068268 13.023 172.075928 46.477001 173.520721 17.343 186.092087 14.793 229.097946 43.341 272.089233 100.0 293.091156 29.313999 315.095978 25.698 392.120514 16.665001 END IONS BEGIN IONS TITLE=CCMSLIB00010151482 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151482 SCANS=21758 41.038654 0.441 42.033916 0.464 43.054302 0.559 44.049576 0.472 51.022957 0.421 54.033863 0.403 55.293472 0.202 56.04953 0.851 59.06041 0.602 65.038589 0.604 66.033829 2.884 67.041656 0.846 68.049477 0.762 70.028755 0.737 70.065117 3.668 78.033829 0.941 80.049454 1.12 81.044739 1.0 81.057274 0.54 82.052567 1.65 82.06514 0.636 83.060394 0.82 92.036896 0.174 92.049484 0.34 93.044724 9.715 94.052559 1.846 94.065178 0.24 95.060371 1.49 96.04438 0.444 107.060394 0.681 108.055634 0.35 108.068207 0.847 109.063469 16.549999 109.065552 0.278 109.076012 0.829 110.060051 0.274 110.071304 2.76 111.055313 2.725 117.04467 0.534 119.060394 2.25 120.055656 4.954 120.068222 0.688 121.063461 0.485 121.076019 0.351 122.071312 6.438 123.079109 0.305 130.052521 2.099 132.05571 0.48 133.063507 0.696 133.076019 0.317 134.071304 24.473 134.073883 0.315 134.084106 0.179 135.076065 0.171 135.079117 22.823999 135.081787 0.307 135.08522 0.189 136.08696 33.609001 136.089722 0.362 136.093109 0.26 145.039719 1.041 147.079208 0.398 148.08699 2.282 149.713684 0.587 149.716064 0.85 150.102661 0.666 152.11821 1.926 158.04747 5.602 160.087006 0.339 162.066254 0.455 162.102646 2.393 164.118378 1.155 173.514435 0.34 173.519897 0.398 173.522583 0.626 173.525284 0.636 174.102783 0.483 175.050598 0.296 176.082031 0.25 176.10582 0.301 176.118454 1.278 177.077347 0.327 177.126389 0.171 178.116547 0.351 178.134018 35.735001 179.129303 1.293 188.08197 0.758 189.077255 5.664 201.089691 0.475 202.097809 0.371 203.092957 1.023 204.100876 0.166 204.113281 0.29 204.149719 1.135 205.108704 1.108 219.124344 0.304 219.160706 0.574 221.151566 0.32 221.163483 0.712 221.165985 0.185 221.176392 100.0 221.186371 0.624 221.188828 0.506 221.192947 0.263 237.033173 2.89 247.155731 11.815 457.203552 4.244 END IONS BEGIN IONS TITLE=CCMSLIB00010151483 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151483 SCANS=21759 70.065079 2.843 109.063324 3.612 110.071304 2.079 120.055901 0.922 122.071342 0.937 130.052505 5.47 134.071228 3.407 135.078995 11.281 136.086899 22.364 145.039719 2.712 148.08696 2.147 149.713486 1.529 152.118057 2.484 158.04747 14.598 162.102554 3.981 164.118347 2.341 173.514435 0.886 173.519379 1.037 173.521851 1.497 173.52565 1.658 175.050598 0.772 176.1185 1.63 178.116547 0.914 178.133987 46.000999 179.129333 2.726 188.081787 1.169 189.077179 3.215 201.089691 1.237 203.092911 1.107 204.149582 1.941 205.108963 1.342 219.160645 1.086 221.151566 0.833 221.176529 100.0 237.033218 7.168 247.155975 12.595 457.203552 11.059 END IONS BEGIN IONS TITLE=CCMSLIB00010151484 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151484 SCANS=21760 70.065079 6.18 109.063324 7.852 110.071304 4.519 120.055901 2.004 122.071342 2.036 130.052505 11.892 134.071228 7.406 135.078995 24.524 136.086899 48.616001 145.039719 5.895 148.08696 4.667 152.118057 5.4 158.04747 31.733999 162.102554 8.654 164.118347 5.088 173.519379 2.254 173.526291 3.604 175.050598 1.677 176.1185 3.544 178.116547 1.986 178.133972 100.0 179.129196 5.926 188.081787 2.541 189.077179 6.99 201.089691 2.69 203.092911 2.405 204.149582 4.219 205.109009 1.912 219.160645 2.361 221.176285 47.779999 237.033112 15.583 END IONS BEGIN IONS TITLE=CCMSLIB00010151485 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151485 SCANS=21761 173.522507 1.497 173.524979 1.615 178.134094 3.825 179.129639 1.168 205.108932 1.342 221.17659 100.0 237.033432 4.056 247.156036 12.595 457.204193 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010151486 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151486 SCANS=21762 149.713486 4.544 173.514435 2.634 173.521057 3.723 221.151566 2.476 221.176483 100.0 247.155838 16.799999 457.203369 32.866001 END IONS BEGIN IONS TITLE=CCMSLIB00010151487 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151487 SCANS=21763 70.065071 6.18 109.063423 7.852 110.071304 4.519 120.055901 2.004 122.071342 2.036 130.052536 11.892 134.071259 7.406 135.078995 24.524 136.086868 48.616001 145.039719 5.895 148.08696 4.667 152.117996 5.4 158.04744 31.733999 162.102463 8.654 164.118362 5.088 173.519379 2.254 175.050598 1.677 176.1185 3.544 178.133881 100.0 179.129166 5.926 188.081787 2.541 189.077179 6.99 201.089691 2.69 203.092911 2.405 204.149582 4.219 205.109009 1.912 219.160645 2.361 221.176178 47.779999 237.03302 15.583 END IONS BEGIN IONS TITLE=CCMSLIB00010151488 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151488 SCANS=21764 173.522507 1.497 178.134171 3.825 179.129639 1.168 205.108932 1.342 221.176636 100.0 237.033554 4.056 247.156052 12.595 457.204376 3.159 END IONS BEGIN IONS TITLE=CCMSLIB00010151489 PEPMASS=457.202 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=MCE-DRUG NAME=Delavirdine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151489 SCANS=21765 149.713486 4.544 173.514435 2.634 221.176468 100.0 247.155624 16.799999 457.203339 32.866001 END IONS BEGIN IONS TITLE=CCMSLIB00010151490 PEPMASS=526.255 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=MCE-DRUG NAME=virginiamycin m1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 INCHIAUX=DAIKHDNSXMZDCU-FQTGFAPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151490 SCANS=21766 41.038666 6.409 55.017784 5.231 55.054138 8.794 67.054092 75.974998 68.049416 21.642 69.069794 5.929 79.054092 18.040001 80.013046 3.465 81.069725 33.269001 91.054092 14.138 93.069672 24.414 94.06517 3.154 95.048958 12.553 95.08535 12.167 96.044434 10.141 105.069794 100.0 107.085381 7.882 108.080681 21.302999 109.064735 14.044 109.101074 98.482002 114.054939 73.207001 119.085403 8.475 121.064644 20.054001 122.096413 10.957 128.034286 13.943 129.069855 6.153 132.081024 5.267 133.064835 79.844002 137.096008 20.493 144.080734 7.459 146.096436 6.294 147.08049 19.98 149.714325 16.855 149.716812 22.889 150.09137 35.280998 154.013504 25.712999 154.122589 24.613001 158.096451 14.827 160.075653 5.821 170.045471 5.291 173.517548 8.163 173.523865 11.645 173.528427 10.242 177.065613 7.802 186.091949 13.777 203.045837 6.78 205.061371 21.945 214.087021 8.124 231.040649 31.506001 242.08165 8.155 249.051147 9.428 249.160492 21.52 260.092621 18.049 311.140015 20.992001 337.119232 37.401001 354.146515 8.381 355.129852 49.742001 395.194824 5.89 508.245361 26.294001 END IONS BEGIN IONS TITLE=CCMSLIB00010151491 PEPMASS=526.255 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=MCE-DRUG NAME=virginiamycin m1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 INCHIAUX=DAIKHDNSXMZDCU-FQTGFAPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151491 SCANS=21767 55.017784 5.231 55.054138 8.794 67.054085 75.974998 68.049301 11.076 69.069794 5.929 79.054047 18.040001 81.069725 33.269001 91.054092 14.138 93.069672 24.414 95.048958 12.553 95.08535 12.167 96.044449 10.141 105.069794 100.0 107.085381 7.882 108.080643 21.302999 109.064735 14.044 109.101074 98.482002 114.054878 38.798 119.085403 8.475 121.064644 20.054001 122.096352 7.872 128.034286 13.943 129.069855 6.153 132.081024 5.267 133.064835 79.844002 137.096008 20.493 144.080734 7.459 146.096436 6.294 147.08049 19.98 150.091309 31.625 154.013489 25.712999 154.122589 24.613001 158.096451 14.827 160.075653 5.821 170.045471 5.291 173.517548 8.163 173.528931 10.242 177.065613 7.802 186.091949 13.777 203.045837 6.78 205.061371 21.945 214.087021 8.124 231.040695 31.506001 242.08165 8.155 249.051147 9.428 249.160492 21.52 260.092621 18.049 311.140015 20.992001 337.119232 37.401001 354.146515 8.381 355.129852 49.742001 395.194824 5.89 508.245361 26.294001 END IONS BEGIN IONS TITLE=CCMSLIB00010151492 PEPMASS=526.255 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=MCE-DRUG NAME=virginiamycin m1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 INCHIAUX=DAIKHDNSXMZDCU-FQTGFAPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151492 SCANS=21768 55.017784 5.231 55.054138 8.794 67.054085 75.974998 68.049301 11.076 69.069794 5.929 79.054047 18.040001 81.069725 33.269001 91.054092 14.138 93.069672 24.414 95.048958 12.553 95.08535 12.167 96.044449 10.141 105.069794 100.0 107.085381 7.882 108.080643 21.302999 109.064713 14.044 109.101089 98.482002 114.054832 38.798 119.085403 8.475 121.064644 20.054001 122.096352 7.872 128.034286 13.943 129.069855 6.153 132.081024 5.267 133.064804 79.844002 144.080734 7.459 146.096436 6.294 147.08049 19.98 150.091354 31.625 154.013489 25.712999 158.096451 14.827 160.075653 5.821 170.045471 5.291 173.528748 10.242 177.065613 7.802 186.091949 13.777 203.045837 6.78 205.061447 21.945 214.087021 8.124 231.040985 31.506001 END IONS BEGIN IONS TITLE=CCMSLIB00010151493 PEPMASS=526.255 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=MCE-DRUG NAME=virginiamycin m1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 INCHIAUX=DAIKHDNSXMZDCU-FQTGFAPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151493 SCANS=21769 109.101173 13.394 114.054955 15.23 133.064972 26.284 137.096222 13.84 150.091095 33.155998 154.12265 32.532001 173.517548 17.325001 249.160446 45.668999 260.092773 27.399 311.13974 17.611 337.118866 47.977001 355.1297 100.0 395.194824 12.499 508.245361 55.801998 END IONS BEGIN IONS TITLE=CCMSLIB00010151494 PEPMASS=526.255 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=MCE-DRUG NAME=virginiamycin m1 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 INCHIAUX=DAIKHDNSXMZDCU-FQTGFAPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151494 SCANS=21770 109.064774 14.609 109.100975 39.806 114.05497 30.167 133.064865 92.597 137.095947 41.199001 150.091354 63.068001 154.122559 49.481998 173.529129 19.990999 205.061264 33.088001 231.039398 13.881 242.08165 16.395 249.051147 18.954 249.160553 31.583 260.092529 36.285 311.140137 42.201 337.119446 75.188004 354.146515 16.848 355.129974 100.0 508.245361 18.351999 END IONS BEGIN IONS TITLE=CCMSLIB00010151495 PEPMASS=245.059 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=MCE-DRUG NAME=Pidotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 INCHI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 INCHIAUX=UUTKICFRNVKFRG-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151495 SCANS=21771 41.038525 1.879 42.033882 3.199 43.017887 0.33 43.041695 0.275 43.983761 1.219 44.049519 9.184 44.979393 0.928 44.991615 0.446 45.987232 0.227 46.995033 0.579 53.038456 0.534 55.017822 0.205 56.04937 7.763 57.987164 1.419 58.994984 52.620998 60.957672 0.425 60.986462 16.013 61.010601 19.978001 61.994263 0.634 62.018387 0.459 62.989895 0.263 63.997688 0.688 68.049423 0.482 70.02877 0.201 74.023621 0.596 76.021515 1.504 78.996994 16.694 79.021149 4.961 80.049431 2.467 84.044304 45.174999 84.046608 0.465 84.049789 0.878 84.05304 0.657 86.005829 0.53 86.98983 4.174 88.016487 0.213 88.021461 100.0 88.024155 1.61 88.028145 0.492 88.03923 0.942 88.907883 2.692 88.95253 0.918 96.044235 0.732 97.007515 9.008 105.000381 2.973 106.032082 0.725 106.991982 0.658 108.044334 0.442 114.037178 1.284 117.000359 0.23 123.00547 2.277 123.976921 1.045 132.011414 0.22 134.027039 52.372002 134.029495 0.29 139.000397 12.731 141.016022 2.497 141.987488 2.171 142.032104 7.999 148.984634 0.206 149.715347 0.922 149.717422 0.512 151.898376 1.016 151.971863 0.888 152.951447 0.39 153.065796 1.103 157.010971 23.406 166.922028 1.683 166.96788 0.559 166.995438 17.773001 169.909012 0.475 170.0271 3.516 173.523468 0.448 181.060913 2.548 184.93277 1.262 185.006073 13.787 188.037735 3.032 199.05368 15.227 227.048782 12.898 245.059311 13.082 END IONS BEGIN IONS TITLE=CCMSLIB00010151496 PEPMASS=245.059 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=MCE-DRUG NAME=Pidotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 INCHI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 INCHIAUX=UUTKICFRNVKFRG-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151496 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151496 SCANS=21772 41.038448 3.588 44.049366 1.773 53.038456 1.02 56.049282 14.824 58.994759 5.176 61.010422 15.113 62.018276 0.876 68.0494 0.866 78.996834 1.577 79.021019 2.476 84.044258 86.259003 84.049789 1.677 84.05304 1.254 86.989616 1.419 88.021332 56.693001 88.028145 0.94 96.044243 1.398 97.007362 7.282 105.000061 1.123 134.027069 100.0 139.000336 4.4 141.015961 1.446 141.98735 1.147 142.031891 1.011 157.010956 14.548 166.922455 1.29 166.96843 1.067 166.995529 33.936001 170.027084 1.056 184.932861 2.409 185.006088 26.326 188.037781 5.788 199.053741 5.965 227.048859 21.74 245.059311 24.979 END IONS BEGIN IONS TITLE=CCMSLIB00010151497 PEPMASS=245.059 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=MCE-DRUG NAME=Pidotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 INCHI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 INCHIAUX=UUTKICFRNVKFRG-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151497 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151497 SCANS=21773 41.038448 4.16 44.049366 2.056 53.038456 1.183 56.049282 17.184999 58.994759 6.0 61.010422 17.521 62.018276 1.016 68.0494 1.004 78.996834 1.828 79.020966 2.87 84.044121 100.0 84.049789 1.944 84.05304 1.453 86.989616 1.645 88.021263 65.723999 88.028145 1.09 96.04409 1.621 97.007362 8.442 105.000061 1.301 134.026962 4.987 139.000336 5.101 141.015961 1.676 141.98735 1.329 157.010941 16.865999 END IONS BEGIN IONS TITLE=CCMSLIB00010151498 PEPMASS=245.059 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=MCE-DRUG NAME=Pidotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 INCHI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 INCHIAUX=UUTKICFRNVKFRG-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151498 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151498 SCANS=21774 79.021179 0.902 84.044395 41.991001 88.021584 5.999 134.027084 100.0 157.011032 1.282 166.922455 1.371 166.96843 1.134 166.995529 36.062 184.932968 1.061 185.006119 16.563 188.037888 6.151 199.053757 5.795 227.048874 23.101999 245.059326 26.544001 END IONS BEGIN IONS TITLE=CCMSLIB00010151499 PEPMASS=245.059 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=MCE-DRUG NAME=Pidotimod [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 INCHI=InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 INCHIAUX=UUTKICFRNVKFRG-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151499 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151499 SCANS=21775 84.044373 61.251999 88.021538 11.938 96.044441 1.046 134.027054 100.0 142.031891 1.011 157.010986 3.458 166.995514 18.063 170.027084 1.056 184.932816 2.409 185.006073 26.326 188.037643 4.338 199.053726 5.965 227.048828 12.484 245.059265 7.441 END IONS BEGIN IONS TITLE=CCMSLIB00010151500 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 INCHIAUX=GAZGHCHCYRSPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151500 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151500 SCANS=21776 40.018227 0.281 41.026058 6.169 41.038681 0.128 42.033875 2.279 44.049515 2.712 45.033527 0.457 54.033813 0.549 55.041584 0.386 56.049477 30.771999 56.051579 0.147 57.057182 0.247 61.010551 0.415 62.018311 0.62 68.049477 0.166 70.028748 0.138 70.065048 11.032 70.06736 0.139 71.072937 0.176 72.044357 0.179 72.080681 4.398 79.021034 0.34 81.044693 0.358 82.065132 0.164 83.023773 0.467 85.052185 0.178 86.059814 0.308 94.065071 0.258 95.060295 0.941 96.068161 0.911 97.076073 0.203 98.059959 4.435 98.096344 0.485 100.075569 100.0 100.079193 0.983 100.082527 1.288 100.087242 0.805 100.090622 0.646 100.095192 0.326 124.075653 0.145 125.07077 1.469 126.091248 3.389 130.086197 0.652 142.086075 1.621 144.095093 0.254 144.101776 42.0 144.104523 0.264 144.107117 0.323 144.112579 0.261 149.716125 0.276 149.718796 0.19 173.523376 0.211 210.965042 0.332 224.139481 1.261 271.140411 9.652 END IONS BEGIN IONS TITLE=CCMSLIB00010151501 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 INCHIAUX=GAZGHCHCYRSPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151501 SCANS=21777 42.033787 1.24 44.04937 0.565 54.033691 0.32 55.041553 0.555 56.049347 5.764 57.057182 0.356 61.010551 0.598 62.018311 0.892 70.064896 7.555 72.080544 3.136 79.021034 0.489 83.023773 0.672 86.059814 0.443 94.065033 0.371 95.060242 1.355 96.068062 0.567 98.059769 3.215 98.096275 0.699 100.075424 100.0 100.082527 1.855 100.087242 1.158 100.090622 0.93 100.095192 0.47 125.070541 1.301 126.09108 2.541 130.086197 0.939 142.085983 2.334 144.101639 39.361 144.112579 0.376 149.718796 0.274 173.523376 0.304 210.965042 0.478 224.139481 1.816 271.140411 13.895 END IONS BEGIN IONS TITLE=CCMSLIB00010151502 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 INCHIAUX=GAZGHCHCYRSPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151502 SCANS=21778 42.033787 1.286 44.04937 0.586 54.033691 0.332 55.041553 0.575 56.049339 5.975 57.057182 0.369 61.010551 0.62 62.018288 0.925 70.064896 7.832 72.080544 3.251 79.021202 0.323 83.023773 0.696 86.059814 0.459 94.065033 0.385 95.060242 1.404 96.068069 0.588 98.059807 1.383 98.096275 0.724 100.075485 100.0 100.08226 1.64 100.08744 1.193 100.090706 0.887 100.095192 0.487 125.070572 0.375 126.091156 2.057 130.086212 0.848 144.101898 2.846 173.524109 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010151503 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 INCHIAUX=GAZGHCHCYRSPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151503 SCANS=21779 56.049488 0.315 62.018368 0.785 79.020927 0.489 96.068184 0.311 98.059868 3.215 100.075462 100.0 100.082542 1.855 100.087334 1.158 100.090652 0.93 100.0952 0.378 125.070587 1.105 126.091156 2.541 130.086288 0.939 142.086182 1.508 144.101822 24.643999 144.112076 0.376 224.13942 0.656 271.140869 2.034 END IONS BEGIN IONS TITLE=CCMSLIB00010151504 PEPMASS=271.14 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=MCE-DRUG NAME=Morinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1 INCHI=InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 INCHIAUX=GAZGHCHCYRSPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151504 SCANS=21780 62.01825 0.672 96.067924 0.611 98.059616 4.382 100.075241 100.0 100.082848 2.176 100.086868 1.58 100.090469 1.256 125.070488 2.372 126.090912 3.807 130.085999 1.043 142.085846 4.255 144.101501 71.774002 144.113098 0.646 149.718796 0.499 173.522675 0.554 210.965042 0.871 224.139511 3.311 271.14035 25.337999 END IONS BEGIN IONS TITLE=CCMSLIB00010151505 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151505 SCANS=21781 40.018238 0.898 42.03389 0.071 43.029133 9.501 44.013203 0.089 45.033531 0.214 53.013454 1.725 53.997437 0.074 55.029091 13.614 55.031124 0.082 55.054153 2.557 56.04945 0.314 57.033413 0.565 57.057289 0.119 61.010548 0.322 65.013397 2.103 65.997452 0.063 67.029045 0.238 67.054222 0.076 68.013062 0.785 68.024277 1.081 69.008308 0.1 70.03994 0.107 72.080643 10.175 72.085281 0.188 72.087677 0.183 79.021095 0.508 80.024277 6.818 80.027008 0.077 81.008293 0.806 82.039948 4.675 83.023949 0.388 84.080704 2.316 87.043961 0.238 92.0243 0.24 93.008316 2.661 94.039948 0.068 98.034813 0.146 102.091248 0.057 103.038841 0.145 105.054573 0.08 107.033127 0.059 107.035187 2.891 108.019302 0.065 109.05085 1.905 110.030373 0.076 110.034874 21.143999 110.038628 0.262 122.03479 0.073 128.045441 3.97 130.086273 0.072 134.046143 1.741 135.024063 0.199 135.030121 30.957001 135.032242 0.466 135.036163 0.238 136.014145 1.117 140.045883 0.126 149.715805 0.22 152.019608 0.126 152.027863 0.414 152.0336 0.426 152.043182 0.103 152.047195 0.336 152.049469 0.51 152.056717 100.0 152.064056 0.722 152.068176 0.165 152.072479 0.064 152.079681 0.366 152.085648 0.447 152.093781 0.153 153.033279 0.141 153.040726 22.898001 153.048096 0.147 154.02475 0.502 164.056732 0.442 173.51799 0.16 173.523468 0.181 173.525528 0.147 176.128479 1.841 186.112732 1.241 204.123337 2.39 355.172272 1.596 END IONS BEGIN IONS TITLE=CCMSLIB00010151506 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151506 SCANS=21782 55.054062 4.446 56.049301 0.306 57.033325 0.982 61.010548 0.559 72.080605 17.691999 72.085281 0.327 72.087677 0.318 79.021095 0.883 84.080627 3.796 87.043839 0.26 103.038841 0.253 109.050713 0.93 110.03476 2.986 128.045395 2.687 134.04628 0.422 135.030121 4.213 136.013565 0.213 140.046204 0.219 152.019608 0.219 152.027863 0.719 152.033768 0.741 152.056763 100.0 152.07988 0.636 152.085648 0.777 152.093781 0.266 153.040771 19.620001 154.024796 0.416 164.056732 0.591 173.51799 0.278 173.523117 0.279 176.128525 3.202 186.112808 2.159 204.123337 4.155 355.172272 2.774 END IONS BEGIN IONS TITLE=CCMSLIB00010151507 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151507 SCANS=21783 72.080757 4.986 79.021164 0.779 84.080772 0.516 152.027878 0.729 152.056686 100.0 152.07988 0.565 152.085556 0.788 173.518494 0.433 176.128418 2.77 186.112732 1.752 204.123199 5.952 355.172272 4.322 END IONS BEGIN IONS TITLE=CCMSLIB00010151508 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151508 SCANS=21784 55.054054 6.889 56.049301 0.475 57.033325 1.522 61.010548 0.867 72.080528 27.414 72.085228 0.507 72.087685 0.481 79.020981 1.015 84.080551 4.396 87.043755 0.404 103.038963 0.314 109.050713 1.442 110.03476 4.627 128.045395 4.163 134.04628 0.653 135.030121 6.528 136.013565 0.33 140.046204 0.34 152.027802 0.669 152.033737 0.47 152.056747 100.0 152.07988 0.634 152.085571 0.744 153.040771 30.4 154.024796 0.644 164.056839 0.466 END IONS BEGIN IONS TITLE=CCMSLIB00010151509 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151509 SCANS=21785 55.0541 0.63 72.080566 15.798 72.08535 0.252 72.087669 0.321 79.021011 0.891 84.080612 3.827 87.043945 0.214 103.038742 0.255 152.027863 0.648 152.033707 0.503 152.056778 100.0 152.079819 0.641 152.085693 0.783 152.093796 0.268 153.040802 0.385 164.056732 0.596 173.51738 0.23 176.128555 2.058 186.11293 1.439 204.123627 0.833 END IONS BEGIN IONS TITLE=CCMSLIB00010151510 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151510 SCANS=21786 72.080803 8.146 79.02124 0.819 84.080818 1.246 152.019608 0.219 152.027908 0.719 152.033813 0.741 152.056808 100.0 152.079987 0.432 152.085724 0.729 152.093765 0.239 164.056656 0.461 173.523117 0.279 176.128555 3.202 186.112778 2.159 204.123413 4.155 355.172241 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010151511 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151511 SCANS=21787 55.054077 6.889 56.04932 0.475 57.03331 1.522 61.010548 0.867 72.080544 27.414 72.085228 0.507 72.087685 0.481 79.020981 1.015 84.080582 4.396 87.043755 0.404 103.038963 0.314 109.05072 1.442 110.034775 4.627 128.045425 4.163 134.046143 0.653 135.030136 6.528 136.013565 0.33 140.046204 0.34 152.027832 0.669 152.033737 0.47 152.056778 100.0 152.07988 0.634 152.085541 0.744 153.040817 30.4 154.024918 0.644 164.057037 0.466 END IONS BEGIN IONS TITLE=CCMSLIB00010151512 PEPMASS=355.172 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=MCE-DRUG NAME=Valganciclovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 INCHIAUX=WPVFJKSGQUFQAP-GKAPJAKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151512 SCANS=21788 72.080826 8.146 79.021248 0.819 84.080872 1.246 152.019608 0.219 152.027969 0.719 152.033936 0.741 152.056854 100.0 152.080185 0.397 152.085831 0.729 152.093765 0.239 164.056671 0.461 173.522507 0.279 176.128555 3.202 186.112854 2.159 204.123474 4.155 355.172394 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010151518 PEPMASS=494.174 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=MCE-DRUG NAME=Dasabuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151518 SCANS=21794 57.06971 100.0 119.085175 85.906998 173.527466 69.821999 316.120911 40.765999 494.17572 73.625 END IONS BEGIN IONS TITLE=CCMSLIB00010151520 PEPMASS=494.174 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=MCE-DRUG NAME=Dasabuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151520 SCANS=21796 119.085335 100.0 173.527985 71.339996 494.17572 85.703003 END IONS BEGIN IONS TITLE=CCMSLIB00010151521 PEPMASS=494.174 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=MCE-DRUG NAME=Dasabuvir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151521 SCANS=21797 57.069733 100.0 119.084839 40.296001 173.527008 69.821999 END IONS BEGIN IONS TITLE=CCMSLIB00010151522 PEPMASS=518.17 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=MCE-DRUG NAME=piperacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 INCHIAUX=IVBHGBMCVLDMKU-GXNBUGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151522 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151522 SCANS=21798 42.033882 9.797 44.04953 4.404 44.979389 2.703 46.995026 1.056 53.038593 2.695 58.994976 0.949 70.028694 32.124001 70.065094 2.041 85.010674 0.532 87.026237 5.561 87.055244 3.854 97.039604 2.641 114.037117 15.144 115.05014 36.851002 115.08654 0.63 132.044373 2.076 142.032089 0.765 143.081482 100.0 143.084076 1.084 143.086624 0.704 149.713699 0.526 149.716156 1.571 160.042694 9.825 173.518387 1.565 173.522537 1.98 173.526917 1.961 274.119843 1.242 END IONS BEGIN IONS TITLE=CCMSLIB00010151523 PEPMASS=518.17 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=MCE-DRUG NAME=piperacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 INCHIAUX=IVBHGBMCVLDMKU-GXNBUGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151523 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151523 SCANS=21799 70.028679 2.887 114.03698 11.039 115.049957 13.818 132.044373 4.522 143.081467 100.0 160.042679 21.403 173.518387 3.41 173.522537 4.313 173.526917 4.272 274.119843 2.706 END IONS BEGIN IONS TITLE=CCMSLIB00010151524 PEPMASS=518.17 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=MCE-DRUG NAME=piperacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 INCHIAUX=IVBHGBMCVLDMKU-GXNBUGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151524 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151524 SCANS=21800 70.028679 3.495 114.03698 13.365 115.049957 16.729 132.044373 5.475 143.081451 100.0 160.042679 10.115 173.522537 5.222 END IONS BEGIN IONS TITLE=CCMSLIB00010151525 PEPMASS=518.17 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=MCE-DRUG NAME=piperacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 INCHIAUX=IVBHGBMCVLDMKU-GXNBUGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151525 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151525 SCANS=21801 143.081436 100.0 160.042633 21.548 173.526917 4.301 274.119598 2.725 END IONS BEGIN IONS TITLE=CCMSLIB00010151526 PEPMASS=518.17 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=MCE-DRUG NAME=piperacillin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 INCHIAUX=IVBHGBMCVLDMKU-GXNBUGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151526 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151526 SCANS=21802 143.081528 100.0 160.042725 18.511 173.518387 3.41 274.120117 2.63 END IONS BEGIN IONS TITLE=CCMSLIB00010151527 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151527 SCANS=21803 40.018265 0.627 41.026081 0.797 41.038654 2.047 41.761288 0.2 42.010094 0.129 42.033897 4.584 43.017921 1.953 44.049526 2.568 47.029198 0.582 51.022968 0.341 53.002228 2.339 53.03862 0.53 54.010094 0.134 54.033855 1.801 55.017876 11.472 55.054264 2.726 57.033524 0.883 59.02916 1.272 60.768703 0.205 61.044811 0.189 62.040043 0.129 65.038574 2.154 67.029099 0.164 67.041634 11.06 67.054283 0.249 68.013054 0.653 68.02565 4.104 68.036865 0.268 68.049461 10.877 69.020882 1.471 69.033485 2.245 70.028717 11.902 71.012741 0.292 72.024338 0.151 73.008354 0.163 73.044754 0.124 75.024063 0.2 77.038635 0.944 78.033806 1.289 78.994362 0.13 79.054184 1.101 80.049446 0.42 82.02874 1.735 82.06514 0.201 83.049126 3.225 84.031776 0.401 85.028419 0.134 85.039612 0.529 85.044792 1.323 87.024055 1.065 87.031425 0.331 89.039711 0.578 92.049431 0.12 93.069893 0.16 94.028763 0.464 95.023979 1.179 95.03656 4.855 95.04908 1.494 96.008003 7.561 96.03183 2.012 96.044373 37.425999 96.047188 0.494 97.039597 0.23 98.000061 0.186 103.05468 0.393 105.04467 0.169 106.005089 0.149 106.065102 1.309 108.044487 0.204 109.039627 0.171 109.044739 0.138 110.060051 0.444 111.043999 2.084 111.055283 0.261 112.026726 2.041 112.039291 0.437 112.05571 0.127 113.034546 14.567 113.037018 0.147 113.039505 0.533 114.03495 0.895 120.080772 0.173 121.064796 0.714 124.015793 0.232 124.039345 2.276 124.075706 0.235 125.034508 0.193 126.071373 0.431 128.050507 0.265 131.050339 1.045 134.060074 1.254 137.034653 0.949 138.042419 2.737 139.050217 1.5 149.034607 0.206 149.713425 0.302 149.715408 0.997 149.717987 0.143 150.055023 0.143 151.050079 0.141 152.070526 0.216 154.066376 0.543 155.045151 0.265 157.040924 0.584 162.055054 0.682 165.010147 0.176 167.012253 0.23 167.034668 0.142 167.036758 0.501 167.045197 84.804001 167.053619 0.551 167.055923 0.257 167.058304 0.193 168.052826 0.139 171.056763 0.271 173.51825 0.464 173.521011 0.142 173.523254 0.556 173.526413 0.555 175.015747 0.638 182.036652 0.366 182.061386 0.246 183.02063 1.622 200.025421 0.273 200.04718 9.656 200.069305 0.283 200.071838 0.183 223.07164 0.326 228.04187 0.57 243.019943 0.385 243.058746 0.235 243.062866 0.666 243.06604 0.535 243.077667 100.0 243.089142 0.562 243.092377 0.513 243.136459 0.436 246.052933 0.607 288.099518 0.313 376.096832 0.501 399.076233 0.837 418.143524 0.287 530.17157 0.391 END IONS BEGIN IONS TITLE=CCMSLIB00010151528 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151528 SCANS=21804 44.049271 0.38 55.017841 3.959 55.054245 1.483 65.038544 0.456 68.0495 0.635 69.0336 0.603 70.028709 1.627 82.028732 0.726 83.049103 2.99 85.044785 1.269 87.024017 0.704 89.039619 0.457 95.04895 0.372 96.008026 1.29 96.044334 7.594 106.064941 0.68 110.060074 0.733 111.043953 3.44 112.026634 0.477 113.034515 10.826 114.034874 0.582 121.064842 1.179 124.039391 1.406 126.071518 0.414 128.050446 0.438 131.050339 1.726 134.060074 1.325 137.034821 0.496 139.050217 0.805 154.066467 0.72 157.041229 0.473 162.055069 0.988 167.012253 0.379 167.045197 67.530998 171.056763 0.448 173.51825 0.766 173.523483 0.903 173.527344 0.916 175.015747 1.054 182.036713 0.605 183.020615 2.678 200.025421 0.45 200.047165 15.942 200.069305 0.467 223.071762 0.487 228.04187 0.941 243.019943 0.636 243.077698 100.0 243.136459 0.72 246.052933 1.003 288.099518 0.516 376.096832 0.826 399.076233 1.383 418.143524 0.474 530.17157 0.646 END IONS BEGIN IONS TITLE=CCMSLIB00010151529 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151529 SCANS=21805 44.049271 0.563 55.017841 5.863 55.054245 2.196 65.038544 0.676 68.0495 0.941 69.0336 0.893 70.028709 2.409 82.028732 1.075 83.049103 4.428 85.044785 1.88 87.024017 1.043 89.039619 0.677 95.04895 0.55 96.008026 1.91 96.044334 11.245 106.064941 1.007 110.060074 1.086 111.044022 5.095 112.026634 0.707 113.034523 16.031 114.034874 0.862 121.064842 1.745 124.039391 2.082 126.071518 0.612 128.050446 0.649 131.050339 2.555 134.060074 1.962 137.034821 0.734 139.050217 1.192 154.066467 1.066 157.041229 0.7 162.055069 1.463 167.012253 0.561 167.045197 100.0 171.056763 0.663 173.517639 0.996 175.015747 1.56 182.036713 0.896 183.020615 3.965 200.025421 0.667 200.047226 23.606001 200.069305 0.691 223.071762 0.721 243.077835 23.851999 END IONS BEGIN IONS TITLE=CCMSLIB00010151530 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151530 SCANS=21806 173.519287 0.787 173.523483 0.928 200.047012 3.641 228.042099 0.967 243.019897 0.635 243.077698 100.0 243.136429 0.667 246.053207 0.743 288.099518 0.53 399.07608 1.421 418.14505 0.487 530.17157 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010151531 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151531 SCANS=21807 111.043671 0.856 113.034355 0.704 167.044647 0.496 173.517624 0.637 173.527344 0.916 200.047058 4.337 228.041504 0.614 243.020004 0.636 243.077682 100.0 243.136475 0.72 246.052734 1.003 376.096832 0.826 399.076416 1.266 418.141907 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010151532 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151532 SCANS=21808 44.049271 0.588 55.017815 5.312 55.054214 1.724 65.038521 0.706 68.049408 0.724 69.033485 0.586 70.028671 1.893 82.02874 0.945 83.049072 4.625 85.044746 1.421 87.023972 1.089 95.04895 0.575 96.008011 1.639 96.044312 10.434 106.064842 1.05 110.060204 1.036 111.044014 5.321 112.026749 0.605 113.034515 16.743999 114.035011 0.9 121.064751 1.665 124.039383 2.175 126.071518 0.64 131.050293 2.669 134.060059 1.534 137.034988 0.767 139.050201 1.245 154.066513 1.113 157.040833 0.732 162.05484 1.528 167.045212 100.0 175.016037 1.542 182.036713 0.656 183.020584 3.371 200.025589 0.697 200.047287 24.164 200.069321 0.711 223.071762 0.753 243.077881 24.912001 END IONS BEGIN IONS TITLE=CCMSLIB00010151533 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151533 SCANS=21809 173.523483 0.995 200.046936 3.385 228.042053 0.998 243.019989 0.587 243.077667 100.0 246.053665 0.797 288.099182 0.514 399.076172 1.265 530.171814 0.663 END IONS BEGIN IONS TITLE=CCMSLIB00010151534 PEPMASS=530.17 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=MCE-DRUG NAME=SOFOSBUVIR [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 INCHIAUX=TTZHDVOVKQGIBA-IQWMDFIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151534 SCANS=21810 111.043755 0.856 113.034393 0.672 167.044174 0.496 173.517624 0.637 200.047058 4.337 228.041504 0.614 243.020142 0.636 243.077652 100.0 243.136475 0.72 246.052826 1.003 376.097076 0.779 399.076141 1.266 418.141907 0.442 END IONS BEGIN IONS TITLE=CCMSLIB00010151535 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151535 SCANS=21811 40.271339 0.237 50.015121 0.266 51.022938 1.445 54.046436 0.106 62.015057 0.831 63.022865 4.306 64.01812 0.336 64.030708 0.927 65.038544 0.299 66.046288 0.434 75.02285 0.234 77.038506 1.166 78.033768 0.273 78.046318 0.384 86.003357 0.287 89.031128 0.542 89.038376 100.0 89.040977 0.201 89.044502 1.934 89.048096 1.669 89.051064 1.067 89.054817 0.36 90.033775 1.531 90.046326 10.89 90.048927 0.138 91.041603 0.379 95.049057 1.33 104.0494 4.721 105.044655 0.175 105.057213 1.293 116.049408 8.009 116.058746 0.219 117.044678 0.827 117.057228 20.232 117.059341 0.31 117.062073 0.162 118.052483 0.522 131.060303 6.024 132.044495 0.101 132.068115 7.344 134.059952 3.865 135.055161 0.184 144.055588 2.837 145.050537 0.188 145.0634 11.292 149.714279 0.174 149.716537 0.315 160.59816 0.268 161.050568 0.543 161.056931 0.351 161.066666 0.279 161.08223 83.952003 161.107132 0.359 161.114014 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010151536 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151536 SCANS=21812 40.271339 0.237 63.022751 2.198 66.046249 0.434 86.003357 0.287 89.031128 0.542 89.038307 100.0 89.044502 1.934 89.048096 1.669 89.051064 1.067 89.054817 0.36 90.046173 6.496 104.049294 1.507 105.057106 0.527 116.049332 4.672 116.058746 0.219 117.057121 8.808 131.060242 1.849 132.068008 2.344 134.059952 3.865 144.055511 1.393 145.050369 0.188 145.063324 6.279 160.59816 0.268 161.050568 0.543 161.056931 0.351 161.066666 0.279 161.08223 83.952003 161.107132 0.359 161.114014 0.631 END IONS BEGIN IONS TITLE=CCMSLIB00010151537 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151537 SCANS=21813 63.022758 2.198 66.046249 0.434 89.031097 0.395 89.03833 100.0 89.044434 1.934 89.048172 1.245 89.051056 1.01 89.054886 0.36 90.046188 6.496 104.049286 1.507 105.057045 0.441 116.049324 1.406 117.057167 8.808 131.060272 1.342 132.068161 0.665 144.055588 1.393 145.063354 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010151538 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151538 SCANS=21814 40.271339 0.282 89.038338 31.436001 89.044487 0.547 89.048157 0.432 89.051239 0.345 116.049385 5.565 131.060364 0.412 132.068085 1.88 134.059982 4.604 145.063461 2.14 160.59816 0.319 161.050568 0.647 161.056931 0.419 161.08223 100.0 161.107132 0.428 161.114014 0.751 END IONS BEGIN IONS TITLE=CCMSLIB00010151539 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151539 SCANS=21815 63.022694 0.36 86.003357 0.296 89.031151 0.558 89.038269 100.0 89.044579 1.95 89.048019 1.717 89.051018 1.098 89.054749 0.366 90.04612 1.378 104.049309 0.439 105.057159 0.543 116.049248 3.054 116.058746 0.225 117.05706 6.779 131.060181 1.903 132.067932 2.412 134.059845 1.054 144.055389 0.882 145.050369 0.194 145.063278 6.46 161.066666 0.288 161.082092 3.689 END IONS BEGIN IONS TITLE=CCMSLIB00010151540 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151540 SCANS=21816 63.022785 2.198 66.046249 0.434 89.031097 0.395 89.038353 100.0 89.044395 1.934 89.048241 1.245 89.051056 1.01 89.054886 0.36 90.046211 6.496 104.049355 1.507 105.057045 0.441 116.049393 1.406 117.057182 8.808 131.060349 1.342 132.068161 0.665 144.055603 1.393 145.063416 1.939 END IONS BEGIN IONS TITLE=CCMSLIB00010151541 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151541 SCANS=21817 40.271339 0.282 89.038345 31.436001 89.044487 0.547 89.048157 0.432 89.051239 0.345 116.049393 5.565 131.060364 0.412 132.068115 1.88 134.059998 4.604 145.063431 2.14 161.050568 0.647 161.056931 0.419 161.082245 100.0 161.107132 0.428 161.114014 0.751 END IONS BEGIN IONS TITLE=CCMSLIB00010151542 PEPMASS=161.082 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=MCE-DRUG NAME=hydralazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NNc1nncc2ccccc12 INCHI=InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) INCHIAUX=RPTUSVTUFVMDQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151542 SCANS=21818 63.022694 0.36 86.003357 0.296 89.031151 0.558 89.038261 100.0 89.044624 1.95 89.048019 1.717 89.051018 1.098 89.054749 0.366 90.04612 1.378 104.049309 0.439 105.057159 0.543 116.049255 3.054 116.058746 0.225 117.05706 6.779 131.060181 1.903 132.067947 2.412 134.059845 1.054 144.055389 0.882 145.050369 0.194 145.063278 6.46 161.066666 0.288 161.082092 3.689 END IONS BEGIN IONS TITLE=CCMSLIB00010151543 PEPMASS=333.166 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=MCE-DRUG NAME=Spectinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHIAUX=UNFWWIHTNXNPBV-WXKVUWSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151543 SCANS=21819 41.038589 6.221 42.033871 24.02 44.049442 27.732 54.033867 8.671 55.017879 4.148 55.041695 5.89 56.049534 2.896 57.033417 8.491 68.049294 7.503 69.033249 11.842 70.065041 72.003998 71.048889 12.657 72.044167 26.827 74.059738 17.367001 81.03334 10.816 82.064941 9.733 84.044327 4.386 84.080688 3.861 86.059746 12.213 94.064911 26.142 98.059914 100.0 99.043747 19.207001 100.038864 7.139 100.07547 16.736 110.060051 7.249 111.067886 3.91 112.039246 4.736 112.0756 24.917 116.070328 23.535999 122.059875 18.788 135.091293 5.968 140.070541 27.84 149.716309 7.771 158.080811 23.577 173.528107 7.771 189.123047 9.902 333.165436 97.917999 END IONS BEGIN IONS TITLE=CCMSLIB00010151544 PEPMASS=333.166 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=MCE-DRUG NAME=Spectinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHIAUX=UNFWWIHTNXNPBV-WXKVUWSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151544 SCANS=21820 41.038544 6.353 42.033791 8.861 44.049397 28.320999 57.033363 8.672 68.049141 7.662 69.033249 12.094 70.064835 28.631001 71.048889 12.926 72.044167 27.398001 74.059738 17.736 81.033241 11.046 82.064804 9.94 86.059746 12.473 94.064819 26.698 98.059776 86.644997 99.043694 19.615 100.038864 7.291 100.07547 17.091999 112.075485 21.705 116.070267 24.037001 122.059837 19.187 135.091293 6.095 140.070496 26.806 158.080811 24.079 173.528107 7.936 189.123047 10.113 333.165436 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151545 PEPMASS=333.166 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=MCE-DRUG NAME=Spectinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHIAUX=UNFWWIHTNXNPBV-WXKVUWSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151545 SCANS=21821 98.059654 15.511 116.070168 23.042999 140.070206 12.652 158.080719 24.079 189.122849 10.113 333.165436 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151546 PEPMASS=333.166 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=MCE-DRUG NAME=Spectinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHIAUX=UNFWWIHTNXNPBV-WXKVUWSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151546 SCANS=21822 41.038544 10.97 42.033791 15.3 44.049412 48.902 57.033363 14.973 68.049141 13.23 69.033234 20.882999 70.064857 49.436001 71.048851 22.318001 72.044151 47.306999 74.059723 25.365 81.033188 19.073 82.064835 17.163 86.059677 21.535999 94.064812 46.098 98.059807 100.0 99.043671 25.264999 100.07534 13.939 112.0755 27.855 122.059822 22.173 140.070633 14.931 173.528015 11.828 END IONS BEGIN IONS TITLE=CCMSLIB00010151547 PEPMASS=333.166 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=MCE-DRUG NAME=Spectinomycin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHIAUX=UNFWWIHTNXNPBV-WXKVUWSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151547 SCANS=21823 44.04937 21.844999 69.033264 10.004 70.064796 21.403 71.048927 13.877 72.044189 31.445999 74.059753 20.469999 81.033333 7.18 82.064774 10.222 86.05983 11.178 94.064827 18.454 98.059776 100.0 99.043709 22.639 100.038864 8.415 100.075531 19.726999 112.075478 25.051001 116.070358 27.742001 122.059845 22.145 135.091293 7.034 140.070587 30.938 158.081085 9.448 173.528183 9.159 189.123291 9.357 END IONS BEGIN IONS TITLE=CCMSLIB00010151548 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151548 SCANS=21824 41.026051 0.231 42.033871 1.475 43.041695 1.021 44.049477 20.665001 44.052402 0.433 50.015152 0.137 51.022968 0.592 52.018196 0.436 53.02346 0.238 53.038635 0.083 54.03384 0.318 55.017868 0.143 55.029087 0.307 56.036865 0.289 57.044746 0.596 59.060299 0.851 61.007267 0.238 61.010674 0.196 62.015079 1.69 63.01033 0.155 63.022907 3.396 64.01815 0.676 65.02597 0.411 65.038544 0.218 66.021225 0.299 66.046425 0.093 69.044624 0.827 70.039864 0.207 70.052391 0.34 75.022896 0.336 76.01812 0.457 77.026039 0.086 77.038544 1.038 78.033768 0.437 79.029022 0.435 79.041595 0.127 80.049408 0.134 81.033463 0.172 82.028702 0.178 82.039948 0.551 83.04776 0.484 88.018143 1.56 89.025948 0.846 89.038528 2.977 90.021217 0.178 90.033791 4.202 91.02906 0.103 92.049461 0.289 93.044685 0.124 95.04911 1.233 96.04438 0.175 97.039536 0.094 100.01815 0.195 101.025948 0.128 102.033783 0.599 103.029037 0.652 103.041588 0.307 104.036942 0.087 104.049416 1.25 105.044685 1.042 105.928604 0.137 106.028664 0.543 106.052567 0.091 106.06514 0.128 108.044373 0.199 114.033806 0.199 115.02903 1.412 115.041641 0.477 116.036865 4.043 116.049431 2.976 117.032127 0.587 117.044693 9.749 117.046822 0.11 118.028641 0.143 118.039963 0.216 118.052528 0.397 119.036507 0.119 119.047791 0.082 119.060364 0.379 120.044357 0.485 121.039597 1.311 128.036865 0.95 129.044678 1.148 130.039963 0.862 130.052505 1.195 131.047775 0.19 131.060318 5.744 132.055603 1.544 133.039627 0.41 134.047424 0.513 134.060013 4.522 135.055267 2.419 136.050476 0.081 141.044678 0.183 142.039978 5.858 142.052567 0.514 143.047791 5.243 143.060379 3.785 144.055603 12.679 144.058273 0.18 144.068176 0.813 145.039978 0.085 145.050858 2.219 145.0634 1.716 147.055252 0.735 148.050537 0.143 149.070953 0.232 149.702179 0.125 149.710419 0.209 149.715286 0.411 149.717896 0.237 149.724503 0.148 150.066177 0.186 151.959183 0.203 154.039948 0.199 155.047699 0.374 156.055527 5.263 157.050858 2.535 157.063446 0.821 158.058777 0.414 158.071213 15.457 159.055191 0.105 159.066513 3.302 159.079071 0.131 160.050598 0.283 161.07106 0.253 162.042023 0.174 162.066223 0.211 168.055679 0.474 169.050964 0.862 169.063644 1.078 170.058792 9.01 170.071365 17.813999 171.059921 0.178 171.066589 32.393002 171.075104 0.167 171.078964 0.84 172.050735 0.106 172.074448 0.157 173.520325 0.195 173.523224 0.221 173.525787 0.145 176.081985 0.921 179.944336 0.088 181.051071 0.169 183.066666 2.334 184.061829 5.306 184.074814 0.742 185.069519 1.212 185.082306 3.905 186.066498 0.431 186.077499 5.819 194.955292 0.266 195.066513 0.6 196.074188 0.181 197.069626 0.161 206.955368 0.618 207.963547 0.318 210.077774 0.388 211.085556 0.2 212.04567 0.288 212.056534 0.271 212.07428 0.133 212.07785 0.197 212.081192 0.633 212.083649 0.495 212.093185 100.0 212.102798 0.506 212.105072 0.725 212.108505 0.257 212.139893 0.366 212.966003 0.191 213.101059 1.198 213.915085 0.281 221.965637 0.305 223.98175 0.609 224.965714 0.233 233.966751 0.324 234.960892 0.216 247.981873 0.924 248.947357 0.182 248.977158 15.37 249.007736 0.177 249.997604 2.807 274.993164 0.479 291.943359 0.207 292.01944 36.972 END IONS BEGIN IONS TITLE=CCMSLIB00010151549 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151549 SCANS=21825 42.033844 2.641 43.041618 0.406 44.049477 45.722 44.052402 0.957 56.036865 0.64 59.060299 1.882 61.010674 0.434 69.044609 1.83 70.039864 0.457 70.052391 0.752 117.044724 0.999 121.039581 0.412 128.03688 0.947 129.044586 0.677 130.05246 2.644 131.060303 1.965 132.055588 0.5 134.059906 0.851 142.039917 2.02 143.047623 2.514 143.060425 2.725 144.055527 5.918 144.068176 1.799 145.063324 2.507 147.05513 0.544 151.959183 0.45 155.047592 0.827 156.055481 11.645 157.05069 0.751 157.063614 0.537 158.071213 12.56 159.066437 1.564 162.042023 0.385 168.055573 0.471 169.050385 0.563 169.063751 1.154 170.058151 5.837 170.071518 13.868 171.066528 13.522 171.078995 0.902 173.520035 0.432 173.523331 0.466 183.06665 3.457 184.061493 2.914 184.075241 1.642 185.068787 0.886 185.082397 4.319 186.077393 5.049 195.066254 0.729 196.074188 0.4 206.955292 1.367 207.963638 0.703 212.04567 0.637 212.056534 0.599 212.093155 100.0 212.139893 0.809 212.965927 0.422 213.101059 2.652 213.915085 0.622 221.964493 0.486 223.98175 1.346 224.965317 0.515 233.966751 0.717 234.960419 0.477 247.981827 0.802 248.947357 0.403 248.977173 18.757 249.007736 0.391 249.997726 3.452 274.993164 1.059 291.943359 0.459 292.01944 81.801003 END IONS BEGIN IONS TITLE=CCMSLIB00010151550 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151550 SCANS=21826 42.033844 2.641 43.041618 0.406 44.049484 45.722 44.052402 0.957 56.036865 0.64 59.060299 1.882 61.010674 0.434 69.044609 1.83 70.039856 0.457 70.052391 0.752 117.044724 0.999 121.039581 0.412 128.03688 0.947 129.044586 0.677 130.05246 2.644 131.060303 1.965 132.055588 0.5 134.059906 0.851 142.039917 2.02 143.047623 2.514 143.060425 2.725 144.055527 5.918 144.068176 1.799 145.063324 2.507 147.05513 0.544 155.047592 0.827 156.055481 11.645 157.05069 0.751 157.063614 0.537 158.071213 12.56 159.066437 1.564 162.042023 0.385 168.055573 0.471 169.050385 0.563 169.063751 1.154 170.058151 5.837 170.071518 13.868 171.066528 13.522 171.078995 0.902 173.520035 0.432 173.52269 0.466 183.06665 3.457 184.061493 2.914 184.075241 1.642 185.068787 0.886 185.082397 4.319 186.077393 5.049 195.066254 0.729 196.074188 0.4 206.955292 1.367 207.963638 0.703 212.04567 0.637 212.056534 0.599 212.093155 100.0 212.139893 0.809 212.965927 0.422 213.100998 2.652 221.964493 0.486 223.98175 1.346 224.965317 0.515 233.966751 0.717 234.960419 0.477 247.981827 0.802 248.947357 0.403 248.977173 18.757 249.007736 0.391 249.997726 3.452 274.993164 1.059 292.019592 5.202 END IONS BEGIN IONS TITLE=CCMSLIB00010151551 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151551 SCANS=21827 44.049271 1.04 151.959183 0.55 212.093018 2.671 213.10141 0.479 213.915085 0.76 291.943359 0.561 292.019409 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151552 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151552 SCANS=21828 44.049316 41.583 70.039864 15.064 173.523987 15.624 212.093277 100.0 292.019653 39.056 END IONS BEGIN IONS TITLE=CCMSLIB00010151553 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151553 SCANS=21829 42.033901 2.641 44.049541 45.706001 44.051441 0.469 56.036919 0.64 59.06041 1.537 69.044708 1.83 70.052521 0.603 117.044884 0.999 121.039581 0.412 128.036926 0.947 129.04483 0.675 130.052597 2.644 131.06041 1.965 132.055847 0.5 134.059921 0.851 142.040009 2.02 143.047745 2.479 143.060608 2.371 144.055664 5.918 144.068268 1.668 145.063492 2.335 147.05545 0.544 155.047806 0.547 156.055649 11.645 157.050766 0.751 157.063644 0.537 158.071365 11.739 159.066635 1.537 169.050415 0.563 169.063934 1.133 170.058319 5.507 170.071716 13.868 171.066727 13.522 173.52269 0.466 183.066895 3.152 184.061676 2.914 184.075424 1.642 185.082581 4.315 186.077606 5.049 195.067017 0.594 196.074188 0.4 206.955505 1.246 207.963303 0.703 212.04567 0.637 212.056534 0.599 212.093369 100.0 213.101212 2.652 221.964905 0.422 223.981842 1.346 224.965332 0.414 233.966904 0.717 247.98204 0.799 248.977493 18.757 249.997986 3.452 274.993347 1.059 292.019714 5.202 END IONS BEGIN IONS TITLE=CCMSLIB00010151554 PEPMASS=292.019 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=MCE-DRUG NAME=brimonidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Brc1c(NC2=NCCN2)ccc2nccnc12 INCHI=InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) INCHIAUX=XYLJNLCSTIOKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151554 SCANS=21830 44.049271 1.04 212.093018 2.671 213.10141 0.479 291.943359 0.561 292.019379 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151555 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151555 SCANS=21831 41.267109 0.062 41.771484 0.092 44.979397 0.484 46.008644 0.072 49.764923 0.223 50.015182 0.233 50.562302 0.165 50.565006 0.141 51.022987 4.79 53.038631 1.301 63.022923 0.435 65.038567 0.321 68.979301 0.742 69.04451 3.035 70.994949 0.268 74.015083 0.192 75.022888 0.169 76.030701 0.183 77.038559 5.15 78.046364 0.93 79.054237 0.107 81.033516 0.077 81.044525 0.677 82.052338 0.223 86.015038 0.149 87.022881 0.518 88.03067 0.07 89.038528 1.128 90.046394 0.981 91.054192 0.808 95.045547 0.095 95.049126 16.458 95.052696 0.15 97.01062 1.099 98.015068 0.256 99.022934 0.187 100.030685 0.115 102.046341 0.426 103.054367 0.082 105.044701 2.07 110.015045 0.146 111.022881 0.366 113.038506 0.546 115.054184 3.084 118.065117 0.116 121.01062 2.484 122.015297 0.119 122.01844 2.525 123.022881 0.076 123.026283 0.515 125.038536 0.186 126.046333 0.879 127.054169 0.173 128.061996 2.021 129.069855 0.456 134.018417 0.951 135.022995 0.073 137.038574 0.215 138.046432 0.119 139.054169 4.215 140.061981 0.752 141.069855 0.86 145.064758 0.288 147.026215 0.47 149.03862 0.092 149.698242 0.072 149.702866 0.096 149.711334 0.149 149.713745 0.244 149.71669 0.307 149.719711 0.138 149.721878 0.134 149.724121 0.152 149.738785 0.072 150.046341 0.814 151.054199 0.385 152.061996 9.001 153.069824 1.002 154.077606 0.327 155.060303 0.165 155.085464 2.432 158.018433 0.654 158.976334 0.215 159.026367 0.078 160.034195 0.12 161.038574 0.627 162.046387 1.03 163.054214 4.982 164.062042 3.304 165.061768 0.148 165.069885 22.125 165.072922 0.185 165.078094 0.133 166.077744 4.556 167.077118 0.16 167.081146 0.056 167.085541 28.139 167.093811 0.223 167.096191 0.079 168.056992 0.288 169.064819 0.677 169.968445 0.166 171.026321 0.71 173.041977 0.077 173.517273 0.201 173.521271 0.11 173.523987 0.29 173.526535 0.14 173.532669 0.135 176.062103 0.343 177.069962 0.127 178.077774 0.893 179.060699 0.09 183.026367 2.404 184.024826 0.18 184.034164 24.957001 184.0439 0.139 197.042053 3.186 198.049835 1.662 199.014374 0.531 199.022964 0.405 199.04068 0.113 199.043442 0.269 199.046707 0.591 199.048904 0.571 199.057602 100.0 199.06633 0.418 199.068436 0.746 199.071442 0.201 199.074539 0.109 199.077728 0.072 199.092133 0.438 199.100967 0.505 199.113617 0.204 200.061066 0.138 212.038757 0.128 213.046783 0.266 247.04808 0.305 248.015884 0.575 255.009262 0.171 267.095306 0.21 455.074127 6.139 END IONS BEGIN IONS TITLE=CCMSLIB00010151556 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151556 SCANS=21832 49.763054 0.186 49.765408 0.236 50.562302 0.219 50.565006 0.187 69.04451 4.03 81.044525 0.899 82.052338 0.297 95.049263 0.258 97.010574 0.354 115.054512 0.382 134.018387 0.21 155.085449 0.684 158.976334 0.286 165.069916 2.079 166.077835 2.039 167.085648 9.728 173.517273 0.267 173.525436 0.337 173.532669 0.179 178.077942 0.705 184.034332 6.336 197.042297 0.825 198.049835 0.804 199.014374 0.705 199.022964 0.538 199.057663 100.0 199.092133 0.581 199.100967 0.671 199.113617 0.271 200.06105 0.183 213.046844 0.353 247.04808 0.405 248.016113 0.764 255.009262 0.227 267.095306 0.279 455.074127 8.152 END IONS BEGIN IONS TITLE=CCMSLIB00010151557 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151557 SCANS=21833 49.763054 0.228 69.044617 3.862 81.044655 1.099 82.052338 0.365 95.049263 0.317 97.010574 0.436 115.054512 0.469 134.018387 0.258 155.085449 0.841 158.976334 0.351 165.069916 2.556 166.07785 2.506 167.085648 11.955 173.516373 0.234 173.526825 0.354 173.532669 0.22 178.077942 0.866 184.034302 7.787 197.042099 1.015 198.049835 0.989 199.014313 0.692 199.022919 0.502 199.057602 100.0 199.092117 0.534 199.100952 0.754 200.06105 0.225 213.046844 0.433 248.015472 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010151558 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151558 SCANS=21834 50.562302 1.883 50.565006 1.611 69.044563 6.054 173.52388 2.879 199.057587 100.0 247.04808 3.482 455.074127 70.148003 END IONS BEGIN IONS TITLE=CCMSLIB00010151559 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151559 SCANS=21835 49.765408 0.236 69.044411 4.03 81.044395 0.899 166.077698 0.359 167.085663 1.305 173.517914 0.267 173.525803 0.337 184.034515 0.907 197.042816 0.326 199.014435 0.705 199.02301 0.538 199.057709 100.0 199.092133 0.581 199.100967 0.671 199.113617 0.271 248.016342 0.764 255.009262 0.227 267.095306 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010151560 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151560 SCANS=21836 49.763054 0.228 69.044617 3.862 81.044655 1.099 82.052338 0.365 95.049263 0.317 97.010574 0.436 115.054512 0.469 134.018387 0.258 155.085449 0.841 158.976334 0.351 165.069916 2.556 166.07785 2.506 167.085648 11.955 173.516373 0.234 173.532669 0.22 178.077942 0.866 184.034302 7.787 197.042099 1.015 198.049835 0.989 199.014313 0.692 199.022919 0.502 199.057602 100.0 199.092117 0.534 199.100952 0.754 200.06105 0.225 213.046844 0.433 248.015472 0.339 END IONS BEGIN IONS TITLE=CCMSLIB00010151561 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151561 SCANS=21837 50.562302 1.883 50.565006 1.611 69.044563 6.054 199.057571 100.0 247.04808 3.482 455.074066 70.148003 END IONS BEGIN IONS TITLE=CCMSLIB00010151562 PEPMASS=455.075 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=MCE-DRUG NAME=FENTICONAZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151562 SCANS=21838 49.765408 0.236 69.044411 4.03 81.044395 0.899 166.077698 0.359 167.085663 1.305 173.517914 0.267 184.034515 0.907 197.042816 0.326 199.014435 0.705 199.02301 0.538 199.057709 100.0 199.092133 0.581 199.100967 0.671 199.113617 0.271 248.016342 0.764 255.009262 0.227 267.095306 0.279 END IONS BEGIN IONS TITLE=CCMSLIB00010151563 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=MCE-DRUG NAME=Oxfendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010151563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151563 SCANS=21839 41.026009 0.162 42.033817 0.058 44.025673 0.149 44.049534 0.12 50.015076 4.409 51.022892 0.764 52.018131 1.723 52.030704 0.926 53.025967 0.402 54.03376 0.108 54.046337 0.271 55.017773 0.269 56.964825 0.323 57.069927 0.403 61.010662 0.173 62.015003 0.173 63.022823 0.578 64.018074 1.072 64.030647 0.603 65.025887 0.409 66.021111 0.073 66.046288 0.56 67.041519 1.443 68.025574 0.154 69.00827 0.933 70.028625 0.069 70.065125 0.233 71.085464 0.202 75.010185 0.286 76.018036 2.826 76.030586 0.332 77.013214 0.091 77.025848 19.455999 77.027962 0.378 78.033684 0.877 79.021149 0.639 79.041496 1.177 80.036697 0.115 81.016731 0.116 81.033356 0.086 82.028557 0.091 85.101097 0.12 88.075592 0.306 89.025864 0.252 90.033684 0.29 91.041512 0.506 92.036728 2.458 94.02861 0.203 94.041222 0.097 94.052444 0.101 95.036423 0.955 96.044243 0.272 97.010643 0.537 97.052094 0.644 102.091286 0.255 103.028946 0.212 103.041519 1.45 104.036728 16.587999 104.040215 0.252 105.044601 1.609 106.086296 0.281 109.026894 0.054 110.047173 0.105 114.016579 0.246 116.036766 0.751 118.052658 0.436 119.045364 0.039 119.047661 1.913 119.060471 0.659 120.031685 0.123 121.039543 0.161 121.076118 0.169 122.04734 0.22 122.083824 0.386 122.94075 0.105 125.005539 1.31 125.038422 0.05 130.039825 0.723 131.001465 0.17 131.047668 19.176001 131.050079 0.09 131.05336 0.172 131.056473 0.119 132.031662 0.164 132.055954 0.143 133.063553 0.426 134.034851 0.075 134.047318 0.13 135.042725 0.268 135.080566 0.112 136.026581 0.234 137.106934 0.14 140.049362 0.241 146.03479 0.177 146.071335 1.351 147.042664 2.168 147.055069 0.049 147.079132 0.119 148.063263 0.154 149.012436 0.326 149.710678 0.061 149.714462 0.166 149.717926 0.2 152.049103 0.068 158.034821 0.166 159.011642 0.599 159.030243 0.043 159.032501 0.135 159.034698 0.455 159.042618 100.0 159.045929 0.374 159.048889 0.417 159.052536 0.146 159.054688 1.038 159.066635 0.559 159.073868 0.61 159.082962 0.236 159.091782 0.158 160.050217 0.146 163.019699 0.059 164.049225 0.045 169.010544 0.103 170.018372 0.106 170.059998 0.122 171.025787 0.099 171.568115 0.128 171.97821 0.204 173.522064 0.124 173.524673 0.14 173.526581 0.124 173.52951 0.1 174.029999 0.654 175.037735 6.648 178.007095 0.072 178.575562 0.318 179.06015 0.063 179.079498 1.688 183.013657 0.082 190.007401 0.164 190.992661 0.136 191.014633 0.258 191.016785 0.516 191.032745 20.93 191.058548 0.072 191.068771 32.896 191.072937 0.224 191.076447 0.09 191.078949 0.086 191.10907 0.263 194.06546 0.131 195.072876 0.302 196.021408 0.694 197.029129 0.066 198.036957 0.154 199.045364 0.304 200.962143 0.122 206.002106 0.189 206.055435 0.161 206.071411 0.053 206.99791 0.055 207.009811 12.376 207.020981 0.059 207.057999 0.121 207.063675 1.501 209.015472 0.231 210.02478 0.07 211.03244 0.35 221.052155 0.444 223.058868 5.714 224.040863 0.239 230.973236 0.34 234.066284 0.153 235.074615 0.382 236.081467 0.133 238.044327 0.25 238.141724 0.373 239.036041 4.061 252.023895 0.111 266.038544 4.686 267.046204 5.219 284.048737 18.906 284.123138 0.147 298.064667 0.182 299.072266 1.838 315.98764 0.265 316.074738 53.483002 316.162354 0.377 316.189423 0.105 316.211975 0.258 316.32074 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151564 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=MCE-DRUG NAME=Oxfendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010151564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151564 SCANS=21840 44.049534 0.12 56.964825 0.323 57.069927 0.403 61.010662 0.173 69.009315 0.106 70.065125 0.233 71.085464 0.202 79.021149 0.639 79.041695 0.108 81.016731 0.116 85.101097 0.12 88.075592 0.306 97.010643 0.537 97.0522 0.101 102.091286 0.255 103.041695 0.416 104.03717 0.523 105.045174 0.165 106.086296 0.281 114.016579 0.246 118.05278 0.436 119.047928 0.195 119.060539 0.659 121.076118 0.169 122.083824 0.386 122.94075 0.105 125.005539 1.31 131.001465 0.17 131.047943 4.148 131.056473 0.119 132.056168 0.143 133.063614 0.426 134.047302 0.13 135.043045 0.191 135.080566 0.112 137.106934 0.14 146.035049 0.11 146.071411 1.351 147.042938 1.693 147.079132 0.119 148.063263 0.154 149.012436 0.326 158.035019 0.157 159.011642 0.599 159.04277 100.0 159.054688 1.038 159.066635 0.559 159.073868 0.61 159.082962 0.236 159.091782 0.158 160.050217 0.146 171.025787 0.099 171.568115 0.128 171.97821 0.204 173.526581 0.124 173.52951 0.1 174.030167 0.654 175.037888 6.648 178.575562 0.318 179.079498 1.688 190.007629 0.164 190.992661 0.136 191.016785 0.516 191.032822 20.93 191.068802 32.896 191.10907 0.263 194.06546 0.131 195.072922 0.302 198.036957 0.154 199.045364 0.304 200.962143 0.122 206.00238 0.189 206.055435 0.161 207.009949 12.376 207.057999 0.121 207.06366 1.501 209.015472 0.231 221.052155 0.444 223.058868 5.714 224.040863 0.239 230.973236 0.34 234.066284 0.153 235.074615 0.382 236.081467 0.133 238.044327 0.25 238.141724 0.373 239.036041 4.061 252.023895 0.111 266.038544 4.686 267.046204 5.219 284.048767 18.906 284.123138 0.147 298.064667 0.182 299.072266 1.838 315.98764 0.265 316.074738 53.483002 316.162354 0.377 316.189423 0.105 316.211975 0.258 316.32074 1.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151565 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=MCE-DRUG NAME=Oxfendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010151565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151565 SCANS=21841 44.049545 0.12 56.964825 0.323 57.069969 0.403 61.010765 0.164 69.009315 0.106 70.065201 0.233 71.085732 0.108 79.021263 0.438 79.041695 0.108 88.075699 0.174 97.010704 0.537 97.0522 0.101 102.09137 0.18 103.041695 0.416 104.03717 0.523 105.045174 0.165 106.086609 0.103 118.052826 0.436 119.047928 0.195 119.060623 0.659 121.076118 0.169 122.084221 0.175 125.005722 0.76 131.001709 0.101 131.047958 4.148 131.056473 0.119 132.056168 0.143 133.063782 0.374 134.047775 0.13 135.042938 0.191 146.035049 0.11 146.071503 1.351 147.042999 1.693 147.079132 0.119 148.063248 0.128 149.012863 0.18 158.035278 0.157 159.011642 0.599 159.042923 100.0 159.074173 0.61 159.091782 0.158 160.050217 0.146 171.025787 0.099 171.978348 0.204 173.52951 0.1 174.030472 0.573 175.038086 4.663 190.007721 0.164 190.992661 0.136 191.016769 0.516 191.032913 20.93 191.069092 6.934 194.065125 0.131 195.073181 0.208 198.036957 0.154 199.045364 0.304 206.002823 0.14 207.010208 12.376 207.057999 0.121 221.052612 0.267 223.059296 1.313 224.040863 0.239 234.066284 0.153 235.074707 0.382 236.082565 0.103 238.044342 0.25 239.036621 0.562 252.023895 0.111 266.038666 4.686 267.0466 3.465 284.049622 0.24 299.074677 0.124 END IONS BEGIN IONS TITLE=CCMSLIB00010151566 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=MCE-DRUG NAME=Oxfendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010151566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151566 SCANS=21842 79.021095 1.196 81.016731 0.217 102.091148 0.217 114.016579 0.46 125.005371 0.462 135.080566 0.209 137.106934 0.263 159.042679 2.895 173.526581 0.231 175.037949 0.395 178.575562 0.594 179.079498 3.156 191.034668 0.478 191.06871 37.898998 191.108826 0.312 200.962143 0.229 206.055435 0.302 207.010712 0.388 207.063675 2.807 209.015472 0.432 221.05188 0.37 223.058762 4.81 230.973236 0.636 238.141724 0.697 239.036041 4.603 284.048737 35.348999 284.123138 0.274 299.072113 3.097 315.98764 0.495 316.074738 100.0 316.162354 0.705 316.189423 0.196 316.211975 0.482 316.32074 2.477 END IONS BEGIN IONS TITLE=CCMSLIB00010151567 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=MCE-DRUG NAME=Oxfendazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 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=3 SPECTRUMID=CCMSLIB00010151567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151567 SCANS=21843 44.049519 0.168 57.069878 0.53 61.010563 0.252 70.064995 0.185 71.085327 0.293 79.021126 0.767 85.101097 0.175 88.075531 0.445 97.010536 0.434 102.091286 0.37 106.086182 0.408 118.052673 0.25 119.06041 0.584 122.083649 0.561 122.94075 0.153 125.005463 1.905 131.001328 0.247 131.047607 0.328 133.063461 0.619 134.046707 0.152 135.043228 0.153 146.071274 1.289 147.042664 0.47 148.063278 0.224 149.012192 0.474 158.034622 0.156 159.042542 100.0 159.054688 1.51 159.066635 0.813 159.073456 0.66 159.082962 0.343 171.568115 0.185 171.978043 0.242 174.029892 0.952 175.037735 9.667 190.007507 0.168 191.016815 0.631 191.032669 20.193001 191.068787 47.834 191.109222 0.382 194.065811 0.189 195.072754 0.439 206.00206 0.275 207.009659 16.268999 207.063629 1.274 221.052002 0.646 223.058823 8.309 235.07431 0.182 236.080612 0.194 238.044281 0.173 239.035965 5.905 266.038239 2.297 267.045959 7.589 284.048859 8.457 298.064667 0.265 299.072266 2.673 316.075287 0.303 END IONS BEGIN IONS TITLE=CCMSLIB00010151571 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151571 SCANS=21847 50.015148 0.122 51.022938 2.568 52.018192 4.282 53.00222 0.174 53.038578 0.383 54.033817 0.602 55.01786 0.118 61.007244 0.296 61.010517 0.367 62.01506 0.144 63.022884 1.377 64.018097 0.288 65.038528 3.853 68.013069 0.263 74.015038 0.581 75.022865 2.74 76.018112 0.647 76.030708 0.108 77.038498 1.722 78.033752 0.257 79.021049 0.892 81.016838 0.588 86.015091 0.102 87.022842 1.676 88.018082 0.84 88.030624 0.13 89.038483 3.11 90.03376 0.091 91.054146 0.437 95.049057 4.487 96.044304 0.484 100.018059 0.096 102.03376 2.013 102.04631 0.411 103.017784 0.092 103.054138 4.316 104.012993 0.095 104.0494 1.397 105.033447 0.775 105.044647 0.613 114.033737 3.065 115.017761 0.093 115.041557 0.209 115.054321 0.772 116.049362 0.98 117.057213 0.404 118.055397 0.169 118.065063 4.966 119.049049 0.211 120.04435 0.46 121.028229 0.289 123.938988 0.194 125.935524 0.169 128.049362 0.753 129.044601 0.221 129.057205 0.224 130.028702 1.771 130.039917 0.633 130.065063 12.704 130.067505 0.108 130.06958 0.099 131.049118 0.189 131.072998 0.303 132.044327 0.64 132.080887 0.61 133.028351 1.926 134.059875 0.12 136.039093 0.239 137.954315 0.412 139.038956 0.382 139.950241 0.312 140.049301 0.17 142.028671 1.783 142.065155 1.827 144.044327 0.487 145.02832 0.236 146.060074 3.33 148.039322 8.42 148.075745 0.705 149.03476 0.4 149.710892 0.1 149.71347 0.162 149.715973 0.438 149.71843 0.136 158.023697 4.239 158.044632 0.204 158.060059 12.205 159.068192 0.245 160.039337 19.049 160.075699 0.457 161.047241 0.09 163.026016 0.212 170.060287 1.312 172.039352 16.389999 172.047943 0.087 173.030167 0.19 173.047302 4.534 173.522827 0.166 173.52417 0.207 174.054901 0.245 176.034439 0.984 176.070847 1.841 177.042206 0.185 181.944214 0.28 183.941177 0.301 186.018753 0.669 186.055206 2.043 187.026627 1.427 187.06308 1.561 188.03447 6.585 188.070847 2.432 194.971115 0.273 200.070847 2.795 201.042328 1.933 201.952835 0.217 204.029205 0.25 214.014023 1.347 214.051041 0.302 215.021759 2.107 216.029556 2.014 216.065857 4.074 229.03746 1.607 232.024765 0.51 233.032425 4.759 234.019196 0.278 234.040176 17.834 244.061035 7.067 247.047363 0.3 262.006134 0.659 262.045746 0.178 262.071442 100.0 262.097198 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010151572 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151572 SCANS=21848 61.010517 0.367 65.03849 0.535 77.038803 0.18 79.021049 0.892 81.016838 0.588 91.054176 0.437 95.049133 0.384 103.054184 0.963 104.049393 0.942 115.054321 0.772 117.057213 0.404 118.055397 0.169 118.065063 4.966 120.044441 0.308 121.028229 0.289 123.938988 0.194 125.935524 0.169 130.028702 0.689 130.065125 9.1 131.049118 0.189 131.073074 0.303 132.044357 0.504 132.080887 0.61 133.028427 1.133 136.039093 0.239 137.954315 0.412 139.038956 0.382 139.950241 0.312 142.065155 1.827 144.044434 0.165 146.060089 3.33 148.039322 8.42 148.075745 0.705 149.03476 0.4 158.023727 4.239 158.044632 0.204 158.060089 12.205 159.068756 0.231 160.039383 19.049 160.075668 0.442 163.026016 0.212 170.060287 1.312 172.039474 9.362 173.030167 0.19 173.047348 4.534 173.524094 0.189 174.054901 0.245 176.0345 0.984 176.070862 1.841 177.042206 0.185 181.944214 0.28 183.941177 0.301 186.018753 0.669 186.055206 2.043 187.026627 1.427 187.06308 1.561 188.034485 6.585 188.070847 2.432 194.971115 0.273 200.070847 2.795 201.042328 1.933 201.952835 0.217 204.029205 0.25 214.014038 1.347 214.051041 0.302 215.021759 2.107 216.029572 2.014 216.065857 4.074 229.03746 1.607 232.024765 0.51 233.032425 4.759 234.019196 0.278 234.040192 17.834 244.061035 7.067 247.047363 0.3 262.006134 0.659 262.045746 0.178 262.071442 100.0 262.097198 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010151573 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151573 SCANS=21849 61.010517 1.929 65.03849 2.808 77.038803 0.946 79.021049 4.682 81.016838 3.088 91.054176 2.295 95.049133 2.015 103.054184 5.056 104.049393 4.944 115.054321 4.054 117.057213 2.122 118.055397 0.89 118.065063 26.070999 120.044441 1.618 121.028229 1.52 123.938988 1.018 125.935524 0.887 130.028702 3.617 130.065125 47.773998 131.049118 0.993 131.073074 1.589 132.044357 2.647 132.080887 3.203 133.028427 5.948 136.039093 1.252 139.038956 2.004 142.065155 9.593 144.044434 0.864 146.060089 17.482 148.039322 44.202 148.075745 3.702 149.03476 2.099 158.023727 22.256001 158.044632 1.071 158.060089 64.070999 159.068756 1.214 160.039383 100.0 160.075668 2.318 163.026016 1.115 170.060287 6.889 172.039474 49.147999 173.030167 0.995 173.047348 23.802999 173.524094 0.993 174.054901 1.284 176.0345 5.167 176.070862 9.667 177.042206 0.969 186.018753 3.511 186.055206 10.723 187.026627 7.491 187.06308 8.195 188.034485 34.57 188.070847 12.768 200.070847 14.674 201.042328 10.15 204.029205 1.312 214.014038 7.07 214.051041 1.586 215.021759 11.06 216.029572 10.574 216.065857 21.385 229.03746 8.437 232.024765 2.678 233.032425 24.983 234.019196 1.46 234.040192 93.624001 244.061005 15.236 247.047363 1.577 262.045746 0.936 262.071472 79.920998 262.098724 0.89 END IONS BEGIN IONS TITLE=CCMSLIB00010151574 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151574 SCANS=21850 137.954315 0.412 139.950241 0.312 181.944214 0.28 183.941177 0.301 194.971115 0.273 201.952835 0.217 244.061035 7.067 262.006134 0.659 262.071411 100.0 262.096527 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010151575 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151575 SCANS=21851 61.010414 1.957 65.038338 2.46 79.020958 4.506 81.016762 3.062 91.054146 2.2 95.048958 1.658 103.054085 5.128 104.049263 5.014 115.054207 3.645 117.057152 2.152 118.055397 0.902 118.064934 24.893 120.044563 1.069 121.028275 1.541 125.935524 0.9 130.028641 3.669 130.065033 48.456001 131.073227 1.187 132.044174 2.484 132.080841 3.248 133.028259 5.79 136.039368 0.961 139.038742 1.691 142.065018 8.758 144.044434 0.876 146.059967 17.502001 148.03923 44.719002 148.075623 3.614 149.034653 2.008 158.023621 22.573 158.044632 1.087 158.059998 64.986 160.039307 100.0 160.075943 2.351 170.060196 6.987 172.039413 49.848999 173.030121 1.01 173.047302 24.143 174.054901 1.303 176.034576 5.24 176.07074 9.805 186.01857 3.415 186.055191 10.828 187.026611 7.598 187.063156 8.312 188.034439 34.888 188.070831 12.499 200.07077 14.172 201.042374 10.295 204.029312 1.173 214.014023 7.171 214.050934 1.608 215.021729 11.218 216.029694 10.725 216.065857 21.690001 229.037567 8.558 232.025024 2.716 233.032471 25.316999 234.019196 1.481 234.040237 94.959999 244.061081 15.441 247.047791 1.6 262.045746 0.949 262.071594 81.031998 END IONS BEGIN IONS TITLE=CCMSLIB00010151576 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=MCE-DRUG NAME=oxolinic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 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=3 SPECTRUMID=CCMSLIB00010151576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151576 SCANS=21852 137.954315 0.412 139.95018 0.312 181.94429 0.28 183.941177 0.301 194.971115 0.273 201.952835 0.217 244.061096 7.067 262.006134 0.659 262.071472 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151577 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151577 SCANS=21853 41.038628 0.494 44.049484 8.968 56.049435 11.884 57.057266 1.401 58.065128 0.375 59.049114 1.089 61.010624 12.121 68.049431 0.569 69.069725 9.504 74.023605 0.684 74.059998 0.761 82.065056 0.566 83.060272 4.879 84.068054 11.432 85.075951 0.451 86.096237 100.0 86.098724 1.222 86.102234 1.824 86.1054 1.953 86.108276 1.079 87.026253 1.19 88.075539 0.371 89.038429 0.777 90.033722 0.459 90.045982 1.628 91.054092 0.372 101.070267 1.169 102.054893 2.424 102.078445 2.348 104.052727 10.792 111.091568 3.678 114.091225 0.603 115.054115 0.714 117.044579 1.67 127.049957 2.059 128.061859 1.5 132.04425 0.932 133.031647 6.837 143.117767 23.688999 145.039536 2.998 145.133377 4.298 149.703201 0.371 149.71196 0.755 149.715164 1.689 149.717789 1.138 149.726639 0.529 150.046326 0.845 150.058289 16.879999 152.06189 0.487 154.159164 0.74 163.054123 0.498 165.069839 1.424 171.112854 9.609 173.516953 1.095 173.521362 0.67 173.523895 1.647 173.527084 1.401 174.04657 1.475 176.062149 0.609 187.054245 1.402 188.049454 0.586 188.062027 0.497 189.06987 4.674 190.06517 0.764 190.077744 2.317 191.072815 0.876 191.085464 1.958 198.046402 2.553 199.054306 1.238 199.107727 0.638 199.180542 34.391998 200.062027 8.726 201.057358 0.934 201.069901 1.542 202.064835 0.459 202.077682 2.07 203.073044 1.917 214.065369 0.417 215.073181 0.941 216.080902 5.638 217.076126 0.366 217.088715 16.440001 218.084 0.592 218.096558 2.03 219.080582 1.567 220.075836 0.346 227.07309 1.016 227.175552 17.538 228.080856 0.488 229.076157 0.778 244.086945 0.745 245.083633 1.711 246.091507 3.019 246.102478 0.349 247.086792 0.343 256.202484 0.856 263.14267 3.267 273.089874 2.184 274.097717 52.405998 284.197205 23.552999 295.238556 0.939 300.077179 9.628 301.084991 10.416 320.163574 6.557 369.285614 10.31 397.280426 4.99 402.156281 13.754 418.22345 3.14 444.201111 0.96 546.28125 10.247 END IONS BEGIN IONS TITLE=CCMSLIB00010151578 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151578 SCANS=21854 44.049301 1.681 56.049217 2.851 69.069489 4.802 83.060097 0.829 84.067802 3.258 86.0961 100.0 86.102234 1.824 86.1054 1.953 86.108276 1.079 90.045982 1.628 101.070267 1.169 102.078445 2.348 104.05249 3.324 111.091446 1.404 127.049957 2.059 133.031372 2.469 143.117752 23.688999 145.133377 4.298 150.058273 16.879999 154.159164 0.74 171.112869 9.609 173.516953 1.095 173.523499 1.516 173.527634 1.401 199.180557 34.391998 227.175552 17.538 256.202484 0.856 263.14267 3.267 273.089783 2.184 274.097748 52.405998 284.197205 23.552999 295.238556 0.939 300.077179 9.628 301.084991 10.416 320.163574 6.557 369.285614 10.31 397.280426 4.99 402.156281 13.754 418.22345 3.14 444.201111 0.96 546.28125 10.247 END IONS BEGIN IONS TITLE=CCMSLIB00010151579 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151579 SCANS=21855 44.049301 1.681 56.049217 2.851 69.069489 4.802 83.060097 0.829 84.067703 3.258 86.095993 100.0 86.102036 1.824 86.1054 1.953 86.108276 1.079 90.045982 1.628 101.070267 1.169 102.078339 2.348 104.052322 3.324 111.091263 1.404 127.049858 2.059 133.031372 2.469 143.117447 8.382 145.133041 1.356 150.057861 2.715 154.159164 0.74 171.112427 1.261 173.516953 1.095 199.180267 5.593 227.175461 0.961 273.089783 2.184 274.097717 52.405998 300.077179 9.628 301.084961 10.416 END IONS BEGIN IONS TITLE=CCMSLIB00010151580 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151580 SCANS=21856 84.068123 2.75 86.096336 100.0 86.102715 2.143 102.078613 4.238 104.052795 5.356 111.091736 2.506 127.050087 4.24 143.117844 67.299004 145.133499 12.209 150.05835 47.955002 171.112915 27.299 173.523499 4.307 199.180649 97.704002 227.17569 41.118 256.202484 2.433 263.142853 8.95 274.09787 59.928001 284.197357 66.912003 295.238556 2.669 300.077118 6.042 301.085205 4.323 320.16452 2.997 369.285736 5.014 402.156494 39.074001 418.224426 6.947 444.200623 2.728 546.282776 4.455 END IONS BEGIN IONS TITLE=CCMSLIB00010151581 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=RGB-286638 free base (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151581 SCANS=21857 86.096382 34.099998 143.117767 38.536999 145.133301 6.739 150.058273 69.233002 171.112869 31.186001 173.527634 6.372 199.180466 84.989998 227.175446 79.757004 263.142517 14.856 274.097717 8.725 284.197052 100.0 320.163422 29.818001 369.285583 46.883999 397.280426 22.693001 402.155853 28.212999 418.222687 14.28 444.201843 3.064 546.281006 46.599998 END IONS BEGIN IONS TITLE=CCMSLIB00010151582 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151582 SCANS=21858 42.033878 0.155 45.269966 0.215 50.015141 1.81 51.022957 17.021999 52.018204 0.076 52.030781 0.225 53.038597 1.076 55.017864 0.109 57.934647 1.46 61.007263 0.255 62.015095 0.368 63.022919 0.435 65.038559 1.422 66.046379 0.084 67.054199 0.158 74.015068 3.092 75.022896 15.419 75.02536 0.151 76.018143 0.346 76.030724 2.343 77.038544 16.884001 77.040649 0.18 78.033806 0.209 78.046371 0.211 81.033493 0.07 86.015068 0.442 87.022896 1.12 89.038582 0.196 91.054199 5.146 92.049438 0.11 95.049103 16.447001 95.052063 0.173 96.044357 0.209 97.007217 0.071 98.015076 2.261 98.961433 0.151 99.010338 0.08 99.022896 1.143 100.018143 0.184 100.030716 0.699 101.038559 2.266 102.033798 0.63 102.046394 0.368 103.041641 0.193 103.054184 0.483 105.044693 2.24 105.046852 0.064 111.022949 0.193 115.054214 3.665 116.061996 0.39 116.971657 0.845 117.057182 0.209 117.069855 4.138 118.065079 0.098 119.046646 0.07 119.049126 4.278 120.044373 0.456 123.022842 0.08 124.030762 0.091 125.038559 1.661 126.033875 0.138 126.04361 0.065 126.046379 12.461 126.048668 0.163 126.051804 0.105 127.041656 0.652 127.048615 0.142 127.051483 0.066 127.054192 27.246 127.056442 0.312 127.058914 0.25 127.061249 0.073 128.049438 15.162 128.051666 0.092 128.053818 0.121 128.062012 0.174 129.044708 3.176 129.057251 0.64 130.039978 0.446 130.065125 0.115 139.987549 0.25 141.057358 0.448 142.052704 0.233 143.049149 0.388 144.044464 0.091 144.056992 0.15 145.061401 0.067 145.064804 15.384 145.067596 0.106 145.071487 0.095 146.060028 0.917 149.705902 0.092 149.709473 0.135 149.71376 0.19 149.715836 0.21 149.719681 0.164 149.724396 0.115 149.728119 0.094 150.033905 0.07 151.041641 0.423 152.0495 1.418 153.044754 0.414 153.057312 4.953 154.040192 0.119 154.049225 0.07 154.053192 0.377 154.055466 0.159 154.05806 0.561 154.065079 100.0 154.068054 0.677 154.072281 0.664 154.074631 0.256 154.076797 0.13 154.094498 0.191 155.060364 8.691 167.539688 0.191 170.060272 0.843 179.060654 5.074 180.068359 0.916 181.038132 0.528 181.046631 0.368 181.076141 86.463997 181.106064 0.516 181.113602 0.635 181.124161 0.274 END IONS BEGIN IONS TITLE=CCMSLIB00010151583 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151583 SCANS=21859 45.269966 0.248 51.022888 0.259 53.038422 0.189 57.934647 1.689 75.022865 0.191 77.038376 1.119 91.054024 0.46 95.04895 2.85 98.961433 0.174 101.038544 0.251 103.054085 0.258 105.044624 0.485 115.054314 0.189 116.971657 0.978 117.057083 0.242 117.069679 0.32 119.048965 0.735 125.038704 0.201 126.046295 1.472 127.054077 8.257 128.049347 3.914 129.044632 0.649 129.057175 0.344 139.987549 0.289 141.057358 0.518 142.052704 0.27 145.064774 7.393 146.060043 0.935 152.049484 0.593 153.057327 2.293 154.065079 28.386999 154.094498 0.221 155.060333 4.97 167.539688 0.221 170.060272 0.975 179.060654 5.868 180.068359 1.06 181.038132 0.611 181.046631 0.426 181.076141 100.0 181.106064 0.597 181.113602 0.734 181.124161 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010151584 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151584 SCANS=21860 45.269939 0.234 57.934643 2.168 91.054077 0.241 95.049225 0.323 116.971825 0.386 126.046211 0.28 127.054085 2.91 128.049316 1.209 141.057343 0.255 145.064774 3.269 146.060059 0.386 152.049515 0.175 153.057358 0.835 154.065048 29.618999 155.060349 2.839 170.060272 0.438 179.060638 5.402 180.068359 1.543 181.038086 0.733 181.047089 0.348 181.076157 100.0 181.113434 0.659 END IONS BEGIN IONS TITLE=CCMSLIB00010151585 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151585 SCANS=21861 45.269985 0.248 98.961433 0.174 116.971611 0.978 139.987549 0.289 167.539688 0.221 180.068176 0.202 181.038162 0.611 181.046371 0.426 181.076096 100.0 181.106064 0.597 181.113708 0.734 181.124161 0.317 END IONS BEGIN IONS TITLE=CCMSLIB00010151586 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151586 SCANS=21862 51.022888 0.912 53.038422 0.666 57.93465 5.949 75.022865 0.672 77.038376 3.942 91.054008 1.619 95.048927 10.039 101.038544 0.884 103.054085 0.909 105.044624 1.709 115.054314 0.667 117.057083 0.853 117.069679 1.126 119.048965 2.59 125.038704 0.709 126.04631 5.185 127.054077 29.087999 128.049347 13.789 129.044632 2.285 129.057175 1.213 141.057358 1.824 142.052704 0.951 145.064758 26.042 146.060043 3.295 152.049469 2.088 153.057312 8.076 154.065094 100.0 154.094498 0.779 155.060333 17.509001 170.060257 3.434 179.060654 20.671 180.06839 3.229 181.076233 88.747002 END IONS BEGIN IONS TITLE=CCMSLIB00010151587 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151587 SCANS=21863 127.0541 2.683 128.049301 1.111 145.064804 4.024 146.060287 0.425 153.057373 1.064 154.065063 30.566 155.060364 2.739 170.06044 0.51 179.060608 5.314 180.068405 1.652 181.076172 100.0 181.113983 0.693 END IONS BEGIN IONS TITLE=CCMSLIB00010151588 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151588 SCANS=21864 181.038147 0.72 181.046417 0.279 181.076126 100.0 181.113663 0.679 END IONS BEGIN IONS TITLE=CCMSLIB00010151589 PEPMASS=181.076 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=MCE-DRUG NAME="1,10-phenanthroline" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1cc2c(nc1)c1c(cccn1)cc2 INCHI=InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151589 SCANS=21865 51.022987 0.869 77.038383 6.163 91.054092 1.312 95.04892 7.446 101.038544 1.381 103.054298 0.878 105.044777 1.013 117.057205 0.887 117.069733 1.396 119.048973 2.545 125.038582 0.992 126.046303 6.635 127.054092 28.878 128.049362 15.444 129.044495 2.576 129.057297 1.131 141.057465 1.525 142.052505 1.011 145.064774 24.798 146.060028 2.616 152.049561 2.588 153.057266 10.126 154.065109 100.0 155.060364 18.271999 170.060333 3.9 179.060654 22.313 180.068375 3.585 181.076248 90.385002 END IONS BEGIN IONS TITLE=CCMSLIB00010151597 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151597 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151597 SCANS=21873 42.518234 0.089 43.017872 0.473 44.049534 0.17 46.274387 0.237 50.015079 0.153 51.022926 0.216 53.038612 0.087 55.01783 0.365 60.044247 0.323 63.022827 0.677 65.038475 0.229 74.014938 0.49 75.022789 0.428 76.030602 0.463 77.038452 0.314 78.046257 0.647 86.059822 0.36 87.022797 0.17 89.03846 0.504 91.054108 1.06 95.049019 1.3 98.014954 0.637 99.022751 0.533 100.030586 0.176 101.038376 0.074 102.046249 1.175 103.0541 0.15 105.044624 0.146 110.014923 0.169 111.022675 0.151 114.046394 0.22 115.054131 13.979 115.056503 0.133 115.05883 0.113 116.062004 0.482 117.069717 0.185 119.049072 0.112 122.014877 0.218 123.022751 0.253 124.030525 0.152 125.038361 0.218 126.046211 2.389 127.0541 1.185 128.061935 4.948 129.044495 0.116 129.069733 3.318 130.041168 0.159 132.056961 0.318 139.054169 0.414 140.061981 0.404 141.061432 0.115 141.064285 0.243 141.069778 40.814999 141.072281 0.256 141.075928 0.31 141.079987 0.088 142.04129 0.709 142.077637 9.314 143.049133 0.361 143.08551 0.083 144.056992 0.501 145.064682 2.58 149.038422 0.3 149.704422 0.079 149.713547 0.218 149.716202 0.306 149.718979 0.135 149.729767 0.079 150.046234 4.754 151.054123 0.877 152.054733 0.146 152.06189 24.837999 152.064713 0.25 152.068237 0.174 153.062469 0.157 153.069733 28.136 153.072601 0.312 153.077057 0.185 154.07753 19.847 154.080399 0.27 154.084976 0.154 155.048965 2.642 155.060196 1.48 155.085327 7.809 155.088287 0.085 156.056763 0.958 157.064667 0.819 157.101074 0.127 158.072495 0.867 159.080276 0.078 163.053986 0.102 164.061829 0.111 165.069931 0.075 167.08551 0.101 168.056946 0.758 169.056274 0.128 169.064758 21.437 169.068039 0.198 169.073395 0.129 170.063889 0.231 170.065933 0.181 170.072556 39.512001 170.0811 0.26 170.083618 0.143 171.080444 2.152 173.522461 0.129 173.524536 0.153 173.52858 0.11 175.075546 0.122 179.060364 0.367 181.076019 1.604 183.080399 0.302 184.088242 0.974 185.057312 0.39 185.064835 0.279 185.077957 0.1 185.080536 0.103 185.083328 0.091 185.086151 0.609 185.08844 0.192 185.095993 100.0 185.103683 0.553 185.105759 0.633 185.108658 0.301 185.111191 0.112 185.115692 0.131 185.127029 0.354 185.13501 0.503 185.145706 0.224 202.122513 11.873 202.144989 0.146 209.096085 0.132 226.122192 0.071 227.106674 0.937 244.13324 11.266 244.161865 0.156 244.263687 0.417 END IONS BEGIN IONS TITLE=CCMSLIB00010151598 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151598 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151598 SCANS=21874 43.017876 0.756 44.049534 0.271 46.272484 0.229 46.274899 0.26 60.044247 0.516 86.059822 0.575 95.049126 0.25 115.054176 1.56 127.054352 0.187 128.061844 1.392 129.069626 2.298 141.069778 3.695 142.07756 5.484 144.057266 0.345 145.064728 0.769 152.061874 5.452 153.069672 17.698999 154.077499 15.366 155.048798 1.485 155.060501 0.184 155.085251 6.681 156.056732 1.046 157.064728 0.576 158.072433 0.439 169.064743 8.274 170.072525 29.707001 171.080231 1.419 173.525253 0.208 173.52858 0.175 181.076019 0.972 184.088089 0.702 185.057312 0.623 185.064835 0.446 185.095963 100.0 185.115692 0.209 185.127029 0.565 185.13501 0.804 185.145706 0.358 202.122513 18.969999 202.144989 0.233 227.106964 0.58 244.13324 17.999001 244.161865 0.249 244.263687 0.667 END IONS BEGIN IONS TITLE=CCMSLIB00010151599 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151599 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151599 SCANS=21875 43.017876 2.544 44.049534 0.914 60.04409 0.725 86.05983 1.219 95.049126 0.843 115.054176 5.25 127.054352 0.63 128.061844 4.686 129.069626 7.737 141.069778 12.437 142.07756 18.461 144.057266 1.163 145.064728 2.59 152.061874 18.353001 153.069672 59.577999 154.077484 51.726002 155.048798 5.0 155.060501 0.62 155.085251 22.488001 156.056732 3.52 157.064728 1.939 158.072433 1.477 169.064743 27.851 170.07251 100.0 171.080231 4.777 173.525253 0.699 181.076019 3.272 184.088089 2.363 185.096054 23.813999 185.115692 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010151600 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151600 SCANS=21876 60.044331 0.688 86.059875 0.688 154.077484 0.35 170.073029 0.522 185.057297 0.777 185.06488 0.536 185.096024 100.0 185.127228 0.425 185.134949 0.752 202.122528 25.291 227.106918 0.773 244.133209 23.996 244.263458 0.887 END IONS BEGIN IONS TITLE=CCMSLIB00010151601 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151601 SCANS=21877 46.272484 0.229 46.274899 0.26 60.044224 0.358 86.059776 0.575 153.069626 0.721 154.077728 0.683 155.085251 0.602 170.072617 1.373 173.52858 0.175 185.057312 0.623 185.064804 0.446 185.095917 100.0 185.126907 0.565 185.135056 0.804 185.145706 0.358 202.122482 10.962 202.144989 0.233 227.10701 0.501 244.133362 5.571 244.161865 0.249 244.263901 0.667 END IONS BEGIN IONS TITLE=CCMSLIB00010151602 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151602 SCANS=21878 43.029175 0.153 45.044769 0.244 51.0229 0.226 52.27 0.039 53.038528 0.069 55.029057 1.3 56.525078 0.084 56.52755 0.233 63.022846 0.041 65.013359 0.05 65.038498 1.507 67.029007 0.213 70.039932 0.157 75.022774 0.435 77.013298 0.086 77.038445 0.312 79.028984 0.041 79.054207 0.056 81.044693 0.069 82.039886 0.265 84.959366 0.147 88.018021 0.062 89.038452 0.497 90.033752 0.038 90.046318 0.145 91.054131 9.021 91.058563 0.044 92.062004 0.695 95.049004 0.945 101.038437 0.166 102.033607 0.078 102.046242 0.05 103.041473 0.043 103.054115 0.899 104.049446 0.079 105.044586 0.197 105.069916 0.054 106.065086 0.175 107.072906 0.05 109.064713 1.42 113.038506 0.041 114.033745 0.347 115.041595 0.1 115.054207 0.103 116.049377 0.757 117.057251 0.794 117.069809 0.303 118.052567 0.054 118.065002 2.24 119.049019 0.306 119.060303 0.562 120.044296 0.082 125.038483 0.052 126.046234 0.327 127.041504 0.091 127.054085 0.867 128.049316 1.668 128.061996 0.249 129.044556 0.402 129.05719 0.108 129.069809 0.348 130.039902 0.093 130.065063 3.296 131.060257 0.081 131.072876 0.224 133.075882 0.451 134.060013 0.056 134.096359 0.096 136.061783 0.146 138.033813 0.137 139.028992 0.307 139.04158 0.081 140.049423 0.409 141.044601 0.078 141.05719 0.098 142.052521 1.028 143.060303 0.141 143.072998 0.062 144.080673 0.353 145.064713 3.79 145.075928 0.195 146.059937 0.594 148.075562 0.05 149.0457 0.256 149.702942 0.04 149.708145 0.071 149.712158 0.057 149.715363 0.178 149.717926 0.192 149.723907 0.08 149.730118 0.051 152.049438 0.078 153.044632 0.182 153.057175 0.736 154.052429 0.106 154.057587 0.053 154.064941 7.278 155.052734 0.092 155.060181 9.95 156.068039 0.526 156.080826 0.096 157.039536 0.101 157.052032 0.145 157.0634 0.106 157.075867 5.375 158.071136 0.115 159.055176 0.098 162.973602 0.111 164.049271 0.081 165.044693 0.514 166.039993 0.178 166.052551 0.696 167.047775 0.249 167.060379 0.072 168.06813 0.085 169.06369 0.074 170.060043 0.209 171.055359 0.077 171.091599 0.383 172.07579 0.054 172.086868 0.239 173.070892 0.245 173.516068 0.075 173.523697 0.095 173.525757 0.073 173.528214 0.091 175.086578 0.058 179.060318 0.393 180.055618 0.462 180.068176 0.17 180.984085 0.114 181.063385 0.314 181.075943 0.553 182.061783 0.04 182.071259 5.464 183.055313 0.159 183.079041 1.049 184.050613 0.206 184.074341 0.288 184.086929 3.117 190.097366 0.287 192.055573 0.292 193.050919 0.16 193.0634 0.476 194.046173 0.085 194.058609 0.362 197.094666 0.093 198.089905 0.042 198.102325 0.153 199.086838 0.061 199.09761 8.99 199.106003 0.043 199.108536 0.065 200.08165 0.525 202.097351 0.15 206.058578 0.045 207.066513 0.751 208.074326 0.763 209.070282 0.114 209.082077 17.195 209.091263 0.088 209.093658 0.115 209.097061 0.042 210.066132 0.164 210.077332 0.101 211.061554 0.148 211.085464 0.095 224.093201 0.044 225.101044 0.066 226.056335 0.262 226.069427 0.044 226.084152 0.127 226.087601 0.123 226.091675 0.218 226.095383 0.729 226.098145 0.444 226.102051 0.052 226.108643 100.0 226.119125 0.501 226.121719 0.636 226.125641 0.244 226.129044 0.122 226.137192 0.118 226.144272 0.046 226.149017 0.233 226.151352 0.039 226.161346 0.333 226.176559 0.141 227.092743 1.182 282.171387 8.655 282.222412 0.08 END IONS BEGIN IONS TITLE=CCMSLIB00010151603 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151603 SCANS=21879 45.044739 0.308 55.02898 0.187 56.525078 0.189 56.528511 0.24 82.03997 0.204 84.959366 0.329 91.05407 0.979 109.064507 0.191 117.057526 0.182 118.065033 0.494 129.069794 0.225 130.065018 0.676 133.075684 0.316 134.096359 0.216 142.052841 0.284 144.080704 0.2 145.064697 0.654 149.718521 0.431 154.064835 5.294 155.06015 2.409 157.075806 3.023 162.973602 0.248 171.091476 0.493 172.087326 0.205 173.516068 0.167 173.52298 0.213 173.528214 0.203 180.984085 0.256 181.075928 0.455 182.071274 4.813 183.078979 1.256 184.086914 3.189 190.097672 0.191 192.055695 0.204 199.097595 6.333 200.081543 0.576 207.066528 0.229 208.074722 0.394 209.082077 13.007 210.066376 0.176 226.056335 0.589 226.108658 100.0 226.149017 0.523 226.161346 0.746 226.176559 0.317 227.092804 0.512 282.171387 19.419001 282.222412 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010151604 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151604 SCANS=21880 45.044739 0.895 55.02898 0.544 82.03997 0.593 84.959366 0.956 91.05407 2.844 109.064507 0.556 117.057526 0.529 118.065033 1.435 129.069794 0.654 130.065018 1.964 133.075684 0.917 134.096359 0.629 142.052841 0.826 144.080704 0.58 145.064697 1.899 154.064835 15.378 155.06015 6.999 157.075806 8.782 171.091476 1.432 172.087326 0.596 173.523209 0.618 181.075928 1.321 182.071274 13.981 183.078979 3.649 184.086914 9.265 190.097672 0.555 192.055695 0.592 199.097595 18.396 200.081543 1.674 207.066528 0.664 208.074722 1.143 209.082077 37.785999 210.066376 0.512 226.108643 100.0 226.16156 0.721 227.092804 1.489 END IONS BEGIN IONS TITLE=CCMSLIB00010151605 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151605 SCANS=21881 56.525078 0.189 56.528511 0.24 162.973557 0.231 173.52272 0.182 180.984344 0.178 226.056244 0.589 226.108688 100.0 226.149017 0.523 226.161667 0.746 226.176559 0.317 282.171692 5.444 282.222412 0.179 END IONS BEGIN IONS TITLE=CCMSLIB00010151606 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151606 SCANS=21882 149.718521 1.13 162.973648 0.651 173.516068 0.439 173.528214 0.533 180.983917 0.672 226.056595 0.581 226.108597 100.0 226.159851 0.505 282.171295 50.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010151607 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151607 SCANS=21883 45.044739 0.895 55.02898 0.544 82.03997 0.593 84.959389 0.54 91.05407 2.844 109.064507 0.556 117.057526 0.529 118.065033 1.435 129.069794 0.654 130.065018 1.964 133.075684 0.917 142.052841 0.826 144.080704 0.58 145.064697 1.899 154.064865 15.378 155.060181 6.999 157.075806 8.782 171.091476 1.432 172.087326 0.596 173.523209 0.618 181.075928 1.321 182.071289 13.981 183.078979 3.649 184.086929 9.265 190.097672 0.555 192.055695 0.592 199.097595 18.396 200.081543 1.674 207.066528 0.664 208.074722 1.143 209.082062 37.785999 210.066376 0.512 226.108612 100.0 226.16156 0.721 227.092621 1.489 END IONS BEGIN IONS TITLE=CCMSLIB00010151608 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151608 SCANS=21884 56.525078 0.189 56.528511 0.24 226.056244 0.589 226.108658 100.0 226.149017 0.523 226.161667 0.746 226.176559 0.317 282.171631 5.444 END IONS BEGIN IONS TITLE=CCMSLIB00010151609 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151609 SCANS=21885 173.516068 0.439 226.056595 0.581 226.108582 100.0 226.159851 0.505 282.171326 50.932999 END IONS BEGIN IONS TITLE=CCMSLIB00010151610 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151610 SCANS=21886 41.038582 0.371 42.033836 3.138 44.68644 0.645 44.688961 0.996 50.01506 0.324 51.022873 2.366 52.018108 0.301 54.009911 0.147 54.021206 0.177 54.033768 0.386 55.029045 0.212 56.012989 0.184 56.049389 0.119 56.773342 0.123 58.064949 11.158 62.01495 0.32 63.022785 2.886 65.038429 28.625999 65.040489 0.145 67.028946 0.382 69.044563 1.701 77.038353 0.309 79.053818 0.527 81.032051 0.236 81.044556 1.233 82.02861 0.602 83.023865 0.23 91.040833 0.34 91.053978 100.0 91.056702 0.846 91.059769 1.547 91.064163 1.732 91.067207 0.98 92.024246 0.152 94.039825 1.175 95.04895 1.36 96.055519 0.172 97.039505 0.612 103.054031 0.834 104.049316 5.659 105.044617 0.239 105.069695 0.669 106.039757 0.146 107.049011 1.056 108.055466 0.174 109.026917 6.266 109.039497 0.118 110.03466 0.126 116.049332 2.059 117.057098 0.187 118.064995 0.154 121.050728 1.047 122.034782 0.256 124.050362 0.494 130.064987 0.432 134.096329 1.687 136.050369 2.848 142.052383 0.676 143.060257 0.782 148.075928 0.241 148.112 3.028 149.045609 0.42 149.701233 0.131 149.704437 0.116 149.706711 0.201 149.7099 0.377 149.713959 0.43 149.716354 0.566 149.718735 0.187 149.721756 0.412 149.726349 0.13 149.728668 0.158 149.735062 0.112 151.061279 0.283 155.060349 0.12 156.067902 0.193 157.075821 1.216 159.091446 0.194 167.056213 2.439 169.063339 1.352 170.071167 0.464 171.055069 0.143 173.517548 0.356 173.520859 0.351 173.523224 0.423 173.526123 0.406 173.529602 0.293 173.534409 0.232 176.106964 4.422 184.086853 1.864 185.09462 1.046 186.066071 0.423 188.069214 0.114 197.082153 0.329 199.097565 0.591 200.081589 5.053 211.097748 3.855 212.069199 1.975 212.105286 0.258 225.077026 0.116 227.041153 0.286 227.079346 0.339 227.081955 0.135 227.092712 56.563 227.103073 0.431 227.105789 0.459 227.144684 0.256 239.092712 5.21 240.100693 2.523 241.108566 0.378 267.087616 3.738 329.139832 0.863 402.192474 43.0 402.31546 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010151611 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151611 SCANS=21887 44.68644 0.645 44.688961 0.996 58.064945 11.158 65.038338 2.08 77.038292 0.309 79.053818 0.527 81.044472 0.234 91.040833 0.34 91.053932 100.0 91.059822 1.547 91.064163 1.732 91.067207 0.98 95.048843 0.713 103.054039 0.834 105.069695 0.669 107.049011 1.056 134.096329 1.687 136.050415 0.722 148.075928 0.241 148.112 3.028 167.055939 0.268 173.517548 0.356 173.520859 0.351 173.526184 0.406 173.529602 0.293 173.534409 0.232 176.107071 3.518 184.086945 0.777 185.09462 1.046 197.082291 0.329 200.081635 1.231 211.097916 3.855 212.069595 0.538 212.105286 0.258 227.041153 0.286 227.092819 56.143002 227.144684 0.256 239.092834 3.876 240.100861 2.523 241.108566 0.378 267.087799 3.738 329.139832 0.863 402.192474 43.0 402.31546 0.289 END IONS BEGIN IONS TITLE=CCMSLIB00010151612 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151612 SCANS=21888 58.064854 11.158 65.038292 2.08 77.038292 0.309 79.053818 0.527 81.044472 0.234 91.053841 100.0 91.060181 1.547 91.064163 1.732 91.067001 0.98 95.048843 0.713 103.053993 0.834 105.06971 0.669 107.048935 1.056 134.096222 1.053 136.050415 0.722 148.075928 0.241 148.111801 1.232 167.055939 0.268 173.517395 0.28 173.520859 0.351 173.534409 0.232 176.106873 2.583 184.086945 0.777 185.09462 1.046 197.082291 0.329 200.081635 1.231 211.097885 3.855 212.069595 0.538 212.105286 0.258 227.092728 46.050999 227.144684 0.256 239.092758 3.713 240.100784 1.722 267.087524 1.104 402.194397 0.35 END IONS BEGIN IONS TITLE=CCMSLIB00010151613 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151613 SCANS=21889 44.68644 1.5 44.688961 2.317 91.053703 5.056 173.517654 0.828 173.528809 0.68 227.092621 1.7 402.192383 100.0 402.31546 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010151614 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151614 SCANS=21890 58.065052 14.629 65.038498 0.933 91.040833 0.509 91.054077 100.0 91.059296 1.565 91.067612 0.732 103.054146 0.485 105.069656 0.522 107.049255 0.525 134.096405 2.527 148.112076 4.535 173.526184 0.609 173.530472 0.399 176.107208 5.269 211.09816 0.845 227.041153 0.428 227.092911 84.095001 239.092896 5.806 240.100906 3.779 241.108566 0.567 267.08786 5.6 329.139832 1.293 402.192749 15.295 END IONS BEGIN IONS TITLE=CCMSLIB00010151615 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151615 SCANS=21891 58.064857 11.158 65.038292 2.08 77.038292 0.309 79.053818 0.527 81.044472 0.234 91.053841 100.0 91.060181 1.547 91.064163 1.732 91.067001 0.98 95.048843 0.713 103.053993 0.834 105.06971 0.669 107.048935 1.056 134.096222 1.053 136.050415 0.722 148.075928 0.241 148.111801 1.232 167.055939 0.268 173.517395 0.28 173.534409 0.232 176.106873 2.583 184.086945 0.777 185.09462 1.046 197.082291 0.329 200.081635 1.231 211.09787 3.855 212.069595 0.538 212.105286 0.258 227.092728 46.050999 227.144684 0.256 239.092804 3.713 240.100784 1.722 267.087524 1.104 402.194397 0.35 END IONS BEGIN IONS TITLE=CCMSLIB00010151616 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151616 SCANS=21892 44.68644 1.5 44.688961 2.317 91.053703 5.056 173.517654 0.828 227.092621 1.7 402.192352 100.0 402.31546 0.673 END IONS BEGIN IONS TITLE=CCMSLIB00010151617 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151617 SCANS=21893 58.065071 14.629 65.038498 0.933 91.040833 0.509 91.0541 100.0 91.059296 1.565 91.067612 0.732 103.054146 0.485 105.069656 0.522 107.049255 0.525 134.096405 2.527 148.112091 4.535 173.530472 0.399 176.107208 5.269 211.09816 0.845 227.041153 0.428 227.092926 84.095001 239.09285 5.806 240.100906 3.779 241.108566 0.567 267.08786 5.6 329.139832 1.293 402.192719 15.295 END IONS BEGIN IONS TITLE=CCMSLIB00010151618 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151618 SCANS=21894 55.054035 8.937 67.053917 12.482 79.020836 10.836 81.069794 4.512 97.100571 5.666 107.084976 6.539 109.100967 7.868 115.054062 7.769 125.095711 9.528 128.061813 7.575 129.069656 7.661 135.079971 6.708 141.069672 32.560001 142.077545 67.152 143.085205 2.486 149.703217 3.556 149.709564 6.063 149.715256 8.093 149.717651 5.345 149.721909 5.216 149.728592 4.013 152.061966 2.178 153.069641 3.092 155.085251 15.238 155.10614 9.606 156.093109 3.044 157.100937 100.0 163.054031 9.423 164.061813 10.218 165.069763 49.285999 166.077606 23.73 171.116714 4.082 172.132767 8.452 173.117172 13.097 173.515198 4.096 173.521515 3.034 173.523636 7.283 173.526505 3.257 173.531784 4.019 181.101059 57.689999 199.11145 91.519997 217.121979 20.705 END IONS BEGIN IONS TITLE=CCMSLIB00010151619 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151619 SCANS=21895 55.053944 13.542 67.053833 18.913 79.020836 16.419001 81.069794 6.836 97.100571 8.585 107.084976 9.908 109.100891 11.922 125.095543 14.437 135.079971 10.164 142.077576 14.491 155.085205 23.089001 155.10614 14.556 157.100906 100.0 172.132767 12.806 173.117172 19.846001 173.515198 6.206 173.531784 6.09 181.101074 36.395 199.11142 73.476997 217.121979 31.372999 END IONS BEGIN IONS TITLE=CCMSLIB00010151620 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151620 SCANS=21896 55.053944 13.542 67.053833 18.913 79.020874 16.419001 81.069794 6.836 109.100906 9.371 142.077576 14.491 155.085205 23.089001 157.100983 100.0 181.101562 11.959 END IONS BEGIN IONS TITLE=CCMSLIB00010151621 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151621 SCANS=21897 107.085022 15.104 125.095657 22.007 135.079895 13.332 155.106094 22.188 157.100586 13.693 172.132721 19.521 173.117294 21.212 173.531784 9.283 181.100998 42.263 199.111511 100.0 217.121979 47.824001 END IONS BEGIN IONS TITLE=CCMSLIB00010151622 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151622 SCANS=21898 79.02076 10.869 97.100571 11.684 107.084923 13.161 109.100883 16.225 125.095383 13.545 135.080032 13.833 155.106262 8.62 157.100647 27.929001 172.132828 11.072 173.117096 27.009001 173.515198 8.446 181.100983 49.532001 199.111328 100.0 217.121964 21.587999 END IONS BEGIN IONS TITLE=CCMSLIB00010151623 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151623 SCANS=21899 53.02597 0.188 77.025864 0.255 80.036728 0.169 92.012924 0.397 93.044838 0.106 97.028328 0.253 104.036728 0.944 106.039902 0.152 109.006157 0.304 109.04483 0.157 115.054153 0.13 118.039818 0.251 120.031616 0.134 120.03688 0.168 120.055473 0.792 122.039864 0.352 125.039558 0.169 130.039856 0.378 131.047699 0.458 132.055664 0.116 133.044815 0.168 135.060349 0.137 136.031769 0.507 140.049332 0.271 143.035065 0.17 144.036835 0.109 145.050766 0.226 147.066345 7.725 148.031708 0.239 148.050461 0.41 148.05571 0.098 148.074051 0.286 149.039658 0.39 149.704407 0.134 149.709641 0.097 149.713135 0.415 149.716125 0.99 149.719116 0.245 149.722946 0.098 149.726929 0.143 157.051971 0.13 158.039886 0.57 158.058456 0.75 159.047684 0.234 160.031738 0.326 161.081924 0.453 162.03511 0.126 163.055206 0.48 165.044617 0.654 166.05246 0.21 167.060318 0.325 169.032089 0.175 170.040131 0.126 171.029922 0.121 171.047806 0.28 171.066956 0.213 172.05574 0.211 172.074341 0.57 173.039719 0.984 173.082153 0.243 173.523117 0.449 173.526031 0.422 173.528137 0.32 173.531464 0.268 175.042709 0.147 175.061508 0.107 176.03688 0.147 179.060303 0.125 183.05513 0.123 185.050812 0.262 186.034698 0.139 186.058716 0.855 187.042709 0.781 187.066544 0.248 188.050507 1.184 192.05542 0.264 193.039566 0.224 193.063385 1.327 194.071152 1.298 195.055176 0.368 195.066498 0.105 196.043015 1.007 197.050842 1.854 198.034821 0.805 198.058899 0.159 199.042633 0.281 199.066422 0.34 200.050491 0.624 203.047745 0.117 204.045441 0.186 204.055573 0.499 212.038025 0.312 212.061829 1.032 213.045822 1.631 213.069672 1.244 214.053711 1.199 214.077469 0.543 215.061462 0.319 219.066544 0.392 220.050522 0.253 220.074326 0.472 221.05864 0.129 221.082214 2.805 222.046173 0.611 222.066193 0.377 223.054169 0.341 224.038116 0.532 224.061844 3.36 225.045853 1.007 226.053741 0.187 226.065414 0.106 227.061829 1.387 227.072678 0.213 228.081879 0.22 229.040833 0.283 234.08989 0.206 239.072708 1.412 240.056717 2.133 240.080582 1.552 241.06456 16.018999 241.088455 0.919 242.072311 0.522 243.056564 0.111 247.061356 0.607 248.06926 0.634 249.077072 2.064 249.113358 0.968 250.040802 0.108 251.048889 5.044 252.05658 0.505 252.093292 0.127 255.092636 0.498 262.085083 0.392 266.059723 0.502 267.067627 6.977 268.00882 0.324 268.051788 0.097 268.058319 0.179 268.061951 0.143 268.07547 47.297001 268.088989 0.104 268.092194 0.176 268.143494 0.303 269.059601 0.528 269.083313 20.487 269.11969 0.113 277.109375 0.364 281.083771 0.735 282.091187 0.379 297.035614 0.515 297.114777 100.0 297.194733 0.656 339.125153 1.072 428.172852 0.495 490.118988 1.428 507.145355 8.52 END IONS BEGIN IONS TITLE=CCMSLIB00010151624 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151624 SCANS=21900 97.028328 0.253 109.006157 0.304 120.055382 0.553 147.066284 7.725 148.073914 0.286 149.039642 0.39 158.058411 0.75 161.081924 0.453 163.055206 0.48 171.06723 0.213 172.07431 0.57 173.082031 0.243 173.522629 0.416 173.528137 0.32 173.531464 0.268 214.077682 0.245 221.082306 2.373 224.06192 1.009 225.045883 0.342 227.062134 1.387 239.072556 0.539 240.080734 1.552 241.064575 4.625 241.088959 0.919 242.072281 0.455 248.069305 0.634 249.07724 2.064 249.113373 0.968 251.048935 1.016 252.056244 0.459 255.092636 0.498 262.085266 0.392 267.067902 5.573 268.00882 0.324 268.075623 47.297001 268.143494 0.303 269.083466 20.487 277.109741 0.364 281.083771 0.735 282.091156 0.379 297.035614 0.515 297.114777 100.0 297.194733 0.656 339.125214 1.072 428.172852 0.495 490.119202 1.428 507.145355 8.52 END IONS BEGIN IONS TITLE=CCMSLIB00010151625 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151625 SCANS=21901 97.028328 0.534 109.006157 0.643 120.055382 1.169 147.066299 16.333 148.073914 0.605 149.039642 0.825 158.058411 1.586 161.081924 0.959 163.055206 1.015 171.06723 0.451 172.07431 1.206 173.082031 0.514 173.522629 0.879 214.077682 0.518 221.082306 5.018 224.06192 2.134 225.045883 0.722 227.062134 2.932 239.072556 1.14 240.080734 3.282 241.064575 9.778 241.088959 1.943 242.072281 0.963 248.069305 1.341 249.07724 4.365 249.113373 2.047 251.048935 2.149 252.056244 0.97 255.092636 1.053 262.085266 0.829 267.067902 11.784 268.00882 0.685 268.075623 100.0 268.143494 0.641 269.083466 43.317001 277.109741 0.77 281.083771 1.554 282.091156 0.8 297.115051 35.615002 END IONS BEGIN IONS TITLE=CCMSLIB00010151626 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151626 SCANS=21902 147.066147 0.505 173.531464 0.268 268.075256 1.618 269.083282 1.246 297.035614 0.515 297.114685 100.0 297.194733 0.656 339.125214 1.072 428.17395 0.354 490.119354 1.33 507.145111 2.24 END IONS BEGIN IONS TITLE=CCMSLIB00010151627 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151627 SCANS=21903 173.528137 1.172 297.114929 100.0 428.172089 1.817 490.11908 5.238 507.145416 31.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151638 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151638 SCANS=21914 41.038647 1.893 42.03389 21.712 43.054295 0.641 44.049541 2.463 45.033539 1.497 50.015156 0.144 51.022972 1.569 52.030766 0.433 53.013489 0.139 53.038616 0.275 54.03384 0.266 55.017914 0.117 55.041679 2.209 56.049507 1.046 58.065125 0.977 63.022942 0.303 65.038567 1.207 67.01786 0.108 68.049431 2.003 70.065056 22.434 70.067352 0.274 72.044411 0.142 77.038551 2.582 78.046394 0.992 79.054092 0.485 81.069687 1.364 84.080673 4.692 85.052246 0.158 86.060051 0.115 86.096298 1.172 88.075706 0.646 89.038567 0.279 91.054199 3.822 93.069832 0.746 95.049126 2.534 96.080795 0.105 97.064529 0.398 102.046303 0.252 103.054192 4.615 105.044724 0.32 106.041321 0.902 107.049126 0.546 109.028534 0.145 109.064728 0.339 112.075821 0.106 114.085129 0.19 114.088768 0.311 114.091209 100.0 114.095436 1.043 114.099701 1.125 114.105186 0.801 114.109413 0.548 117.033485 0.321 119.04924 0.148 121.064774 1.125 124.05188 0.421 131.049149 0.8 132.101883 10.401 135.080261 0.271 139.075287 0.876 141.090775 0.252 147.044052 0.495 149.059692 3.457 149.703598 0.098 149.70961 0.22 149.711655 0.225 149.715637 0.562 149.718124 0.31 149.725861 0.205 151.039062 0.112 152.062042 0.167 153.069717 0.242 155.085541 0.336 159.044098 3.907 161.059692 0.387 165.070007 0.23 166.077454 0.115 167.085587 0.236 169.101212 0.132 173.516571 0.231 173.523178 0.395 173.525986 0.334 173.531494 0.286 177.054794 3.252 179.070496 0.148 179.085495 0.145 181.064835 0.307 182.072754 0.175 183.080597 0.315 193.049667 0.162 195.065292 9.089 195.080475 0.25 195.085907 0.211 196.088318 0.192 197.09613 0.235 207.06543 5.882 209.096252 0.104 211.075516 0.584 211.111755 0.143 213.091217 0.112 213.127518 0.115 224.083313 0.2 225.091278 0.539 226.098862 0.218 231.065323 0.107 239.106857 0.589 241.086075 0.38 241.122391 0.197 251.07019 0.11 255.065338 1.152 267.101746 0.101 269.081116 1.737 270.088928 1.204 285.112549 3.856 303.122955 0.622 347.147705 0.262 434.217682 7.232 END IONS BEGIN IONS TITLE=CCMSLIB00010151639 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151639 SCANS=21915 42.033733 2.6 45.03339 0.74 58.064991 0.371 68.049248 0.621 70.06488 12.735 79.053955 0.862 81.069641 2.425 84.080505 4.515 86.09613 1.549 91.053986 0.697 97.064529 0.707 103.054062 0.433 109.064743 0.603 114.091019 100.0 114.09967 2.001 114.105186 1.424 114.109413 0.974 132.101669 4.019 135.080063 0.482 139.075211 0.919 141.090775 0.449 149.05954 0.879 159.044006 4.792 161.059662 0.388 173.516571 0.411 173.52301 0.702 173.531494 0.509 177.054779 5.782 195.065338 12.362 195.085907 0.375 207.065414 6.041 285.11261 6.857 303.122955 1.106 347.147705 0.467 434.217682 12.86 END IONS BEGIN IONS TITLE=CCMSLIB00010151640 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151640 SCANS=21916 42.033733 5.064 45.03339 1.441 58.064991 0.723 68.049248 1.21 70.06488 24.804001 79.053955 1.679 81.069641 4.724 84.080505 8.795 86.09613 3.017 91.053986 1.357 97.064529 1.377 103.054062 0.843 109.064743 1.174 114.091133 100.0 114.099464 1.701 114.104881 0.598 132.101761 7.093 135.080063 0.94 139.075211 1.789 149.05954 1.713 159.044006 9.334 161.059662 0.756 173.51561 0.637 173.522888 1.368 173.532608 0.739 177.054779 11.263 195.065399 24.077999 195.085907 0.73 207.065536 11.766 285.112823 2.239 END IONS BEGIN IONS TITLE=CCMSLIB00010151641 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151641 SCANS=21917 70.064857 1.184 84.080482 0.646 114.091034 100.0 114.099586 2.001 114.10537 1.424 114.109413 0.974 132.101639 4.019 141.090775 0.449 173.523148 0.672 173.53067 0.509 195.065201 4.208 207.065277 3.875 285.112701 6.857 303.123108 1.106 434.218903 2.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151642 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151642 SCANS=21918 114.090874 100.0 114.100006 2.282 114.104973 1.649 132.101501 2.642 173.517349 0.891 195.064957 1.306 207.06485 1.12 285.112274 5.975 303.122589 0.995 347.147705 1.012 434.217438 27.885 END IONS BEGIN IONS TITLE=CCMSLIB00010151643 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151643 SCANS=21919 42.03376 5.064 45.033413 1.441 68.049232 1.21 70.064926 24.804001 79.05394 1.679 81.069679 4.724 84.080551 8.795 86.096191 3.017 91.054016 1.318 97.06456 1.377 103.054062 0.843 109.064827 1.174 114.091202 100.0 114.099289 1.701 132.101807 7.093 135.080276 0.94 139.075302 1.789 149.05954 1.713 159.044098 9.334 161.059692 0.756 173.522888 1.368 177.05481 11.263 195.06546 24.077999 207.065613 11.766 285.112946 2.239 END IONS BEGIN IONS TITLE=CCMSLIB00010151644 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151644 SCANS=21920 70.064812 1.184 84.080391 0.646 114.090904 100.0 114.099869 2.001 114.105118 1.424 114.109253 0.974 132.101517 4.019 141.090775 0.449 173.523148 0.672 195.065048 4.208 207.065063 3.875 285.112427 6.857 303.122742 1.106 434.217926 2.325 END IONS BEGIN IONS TITLE=CCMSLIB00010151645 PEPMASS=434.217 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=MCE-DRUG NAME=mycophenolate mofetil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ INCHIAUX=RTGDFNSFWBGLEC-SYZQJQIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151645 SCANS=21921 114.090836 100.0 114.100029 2.282 114.104973 1.649 132.101486 2.642 173.516907 0.832 195.064957 1.306 207.06485 1.12 285.112183 5.975 303.122589 0.995 347.147705 1.012 434.217316 27.885 END IONS BEGIN IONS TITLE=CCMSLIB00010151646 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151646 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151646 SCANS=21922 42.033897 10.101 55.041683 1.924 56.049534 2.199 70.065056 16.452 71.068443 2.762 83.060463 1.845 84.080727 3.027 114.089005 1.351 114.091286 100.0 115.094688 35.535999 120.06826 1.379 121.075989 1.53 123.055168 1.957 132.101883 3.079 135.079041 2.406 149.710358 1.418 149.712845 5.978 149.714752 7.029 149.717163 8.09 149.720337 3.849 173.516891 2.978 173.521622 2.184 173.524261 5.295 173.52626 2.81 177.054153 3.101 180.113266 5.261 189.113495 1.79 195.065445 6.147 196.06926 3.59 208.068954 3.8 209.069702 2.978 210.077774 4.374 225.101318 2.109 237.088577 6.738 251.104248 3.495 252.11203 29.187 267.099426 4.898 286.11557 4.249 294.147064 31.162001 309.133759 3.739 322.142456 34.247002 340.152802 10.791 367.199341 4.698 435.209961 7.478 435.263306 49.673 END IONS BEGIN IONS TITLE=CCMSLIB00010151647 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151647 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151647 SCANS=21923 70.064926 7.201 114.09124 100.0 115.094688 35.535999 132.101883 3.079 173.516891 2.978 173.523727 5.288 177.054153 3.101 195.065445 6.147 196.06926 3.59 208.068954 3.8 252.112289 24.163 267.100525 2.858 286.11557 4.249 294.147217 31.162001 309.133759 3.739 322.142456 34.247002 340.152802 10.791 367.199341 4.698 435.209961 7.478 435.263306 49.673 END IONS BEGIN IONS TITLE=CCMSLIB00010151648 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151648 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151648 SCANS=21924 70.064903 23.108999 114.091263 95.468002 115.094749 33.845001 177.054153 9.951 195.065521 19.726999 196.069626 9.964 252.112289 77.541 267.100525 9.17 294.147217 100.0 309.133759 11.999 322.142609 40.699001 340.153229 18.035 END IONS BEGIN IONS TITLE=CCMSLIB00010151649 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151649 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151649 SCANS=21925 114.091225 100.0 115.094658 35.535999 132.1017 3.079 173.516891 2.978 286.11557 4.249 435.209961 7.478 435.263489 49.673 END IONS BEGIN IONS TITLE=CCMSLIB00010151650 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ribociclib (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151650 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151650 SCANS=21926 70.064964 10.551 114.091248 100.0 115.094711 37.153999 132.102097 6.004 173.523727 11.427 195.065369 12.462 196.068939 7.758 208.068954 8.211 294.147278 21.266001 322.142395 73.999001 340.152588 23.316999 367.199341 10.15 435.260986 7.963 END IONS BEGIN IONS TITLE=CCMSLIB00010151651 PEPMASS=479.26 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=MCE-DRUG NAME=diflucortolone valerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C INCHI=InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 INCHIAUX=HHJIUUAMYGBVSD-YTFFSALGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151651 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151651 SCANS=21927 57.069752 100.0 85.064613 58.349998 121.064629 36.651001 135.080231 5.577 143.069534 4.945 149.7155 15.63 149.717575 6.226 159.080505 9.814 169.064651 6.407 171.080185 8.227 173.516327 5.589 173.522842 6.587 173.527145 7.888 183.080826 8.541 301.159668 5.535 319.170471 8.788 337.180695 8.101 355.191254 11.03 357.18634 6.053 375.196777 7.142 END IONS BEGIN IONS TITLE=CCMSLIB00010151652 PEPMASS=479.26 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=MCE-DRUG NAME=diflucortolone valerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C INCHI=InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 INCHIAUX=HHJIUUAMYGBVSD-YTFFSALGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151652 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151652 SCANS=21928 57.069752 100.0 85.064613 58.349998 121.064629 36.651001 135.080231 5.577 143.069534 4.945 149.717575 6.226 159.080505 9.814 169.064651 6.407 171.080185 8.227 173.516327 5.589 173.527725 7.888 183.080826 8.541 301.159668 5.535 319.170471 8.788 337.180695 8.101 355.191254 11.03 357.18634 6.053 375.196777 7.142 END IONS BEGIN IONS TITLE=CCMSLIB00010151653 PEPMASS=479.26 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=MCE-DRUG NAME=diflucortolone valerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C INCHI=InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 INCHIAUX=HHJIUUAMYGBVSD-YTFFSALGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151653 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151653 SCANS=21929 57.069752 100.0 85.064659 15.963 121.064644 36.651001 159.080505 9.814 169.064545 4.617 171.080246 6.214 173.526978 7.888 END IONS BEGIN IONS TITLE=CCMSLIB00010151654 PEPMASS=479.26 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=MCE-DRUG NAME=diflucortolone valerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C INCHI=InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 INCHIAUX=HHJIUUAMYGBVSD-YTFFSALGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151654 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151654 SCANS=21930 57.069736 64.378998 85.06459 100.0 121.06456 23.047001 169.065048 10.874 173.516327 13.12 183.080429 14.137 301.159668 12.994 319.17038 20.629999 337.182098 15.225 355.191132 25.891001 357.187347 14.21 375.197113 16.764999 END IONS BEGIN IONS TITLE=CCMSLIB00010151655 PEPMASS=479.26 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=MCE-DRUG NAME=diflucortolone valerate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C INCHI=InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 INCHIAUX=HHJIUUAMYGBVSD-YTFFSALGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151655 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151655 SCANS=21931 57.069759 93.975998 85.064621 100.0 121.064636 29.606001 135.080231 9.558 143.069534 8.475 149.717575 10.671 169.064438 10.98 171.080139 14.099 173.528748 9.907 183.081116 14.638 319.170593 10.753 337.179596 13.884 355.191376 15.473 357.185181 9.241 375.196228 7.835 END IONS BEGIN IONS TITLE=CCMSLIB00010151656 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151656 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151656 SCANS=21932 41.038662 0.083 41.515907 0.124 45.52079 0.089 46.995041 0.212 48.016895 0.112 48.269138 0.094 50.015141 0.095 51.022968 0.15 52.018219 0.111 58.064964 0.213 61.007309 0.112 61.010483 0.262 62.015076 0.417 62.018387 0.224 63.022892 7.718 63.997616 0.385 64.018143 0.215 64.030693 0.092 65.038536 2.823 74.015045 0.28 75.022873 0.359 76.030724 0.118 77.038521 0.494 78.033783 0.136 78.046432 0.095 79.02095 1.113 86.015038 0.766 86.059799 0.185 87.022858 3.838 88.018097 1.012 88.030678 0.759 89.038513 6.301 90.03376 0.77 90.046326 0.134 90.903236 0.454 91.054184 0.594 95.049088 0.489 96.044319 0.165 97.007454 0.259 98.015022 0.763 99.022873 0.389 102.046333 0.447 103.054199 0.16 104.049545 0.084 105.044777 0.079 110.015015 0.303 111.02285 0.597 112.018089 0.473 112.030663 0.215 113.025848 0.07 113.036209 0.087 113.038513 12.072 113.040604 0.176 114.03376 2.536 114.046349 0.604 114.054604 0.41 115.054169 6.296 116.049408 1.555 117.057335 0.637 119.049057 0.174 119.999451 0.122 121.007103 0.087 122.015053 0.528 123.01033 0.085 123.022873 0.201 124.018204 0.083 125.038498 0.352 126.046364 0.609 127.041603 0.169 127.054169 0.792 128.049438 1.393 128.062012 0.472 129.044678 0.162 129.057281 1.266 129.069901 0.133 130.065155 1.927 132.044327 0.175 132.056915 0.154 132.065186 0.589 137.035355 0.091 137.038513 5.751 138.033768 1.983 138.046356 5.238 139.041672 0.283 139.047821 0.159 139.054184 27.594999 139.056992 0.09 139.060181 0.229 140.049423 29.09 140.051956 0.364 140.055191 0.215 140.061935 1.108 141.057266 0.607 142.052673 0.175 142.065369 0.22 143.049088 0.108 143.060364 0.185 143.983047 0.233 144.068207 0.68 145.064743 1.607 146.060043 0.638 148.030685 0.122 149.038559 0.933 149.701614 0.086 149.709351 0.164 149.714203 0.22 149.716156 0.332 149.723206 0.188 150.046371 0.8 151.04158 0.231 151.054291 0.082 152.049438 0.514 152.062027 0.097 153.044693 0.205 153.057236 0.464 154.065079 12.689 155.049057 0.206 155.060318 1.268 155.072952 2.012 156.05687 0.673 156.068115 0.091 156.080811 0.429 156.989182 0.28 157.052231 0.464 159.006668 0.417 161.038559 0.111 162.033783 0.094 162.046494 0.199 163.041626 0.358 163.054199 0.819 164.041367 0.14 164.045471 0.101 164.049423 23.607 164.05275 0.199 164.057587 0.16 164.062073 1.13 165.044769 1.302 165.057312 11.08 165.06575 0.092 165.069885 6.154 166.052628 0.38 166.056931 0.472 166.06514 63.094002 166.068558 0.236 166.073425 0.401 166.075806 0.145 166.078186 0.096 167.04924 0.197 167.060425 0.487 167.064682 0.164 167.072968 27.013 167.077255 0.1 167.081314 0.166 168.057037 0.257 168.068314 2.138 168.081055 0.073 168.990814 0.533 169.052185 0.134 169.064804 0.119 169.076157 0.749 170.060074 0.444 171.903915 0.165 173.522781 0.143 173.524994 0.201 175.041748 1.588 176.049637 0.504 177.044922 0.086 177.057465 1.601 178.052597 0.117 179.060501 0.869 180.055405 0.074 180.068436 0.354 181.066666 0.153 181.076126 20.652 181.08548 0.124 182.060318 0.126 182.07164 0.182 182.074463 0.312 182.083954 48.931 182.093445 0.346 182.09613 0.128 183.055161 0.084 183.067963 0.85 183.079285 0.295 183.091812 11.204 184.075912 1.23 185.05983 0.118 186.927826 0.491 187.001617 0.522 190.052567 0.12 191.060379 6.227 192.054855 0.124 192.057877 0.33 192.060059 0.29 192.06424 0.749 192.068192 50.507 192.07634 0.372 192.07843 0.398 192.081467 0.134 192.084229 0.085 193.052399 0.145 193.063187 0.08 193.065079 0.211 193.067841 0.153 193.07605 39.861 193.084152 0.257 193.086319 0.243 193.089111 0.088 193.097 0.188 194.060196 4.781 194.071228 0.81 194.083878 8.004 194.08931 0.083 195.079453 0.265 204.05571 0.47 208.087418 0.786 209.095139 8.569 210.055405 0.56 210.064896 0.315 210.102783 100.0 210.139145 0.494 210.150177 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010151657 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151657 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151657 SCANS=21933 46.995041 0.212 58.064964 0.213 61.010483 0.262 62.018387 0.224 63.997616 0.385 79.02095 1.113 86.059799 0.185 90.903236 0.454 97.007454 0.259 114.054604 0.41 115.054283 0.839 116.049667 0.203 117.057419 0.637 130.065445 0.259 132.065186 0.589 139.054276 3.294 140.049561 2.248 142.065491 0.22 143.060333 0.185 143.983047 0.233 144.068207 0.68 154.065247 0.258 155.073334 0.17 156.080841 0.429 156.989182 0.28 159.006668 0.417 164.062607 0.264 165.057098 0.46 165.070023 1.514 166.065231 14.955 167.073135 6.135 168.068619 0.48 168.990814 0.533 169.07637 0.466 170.059952 0.352 171.903915 0.165 176.049759 0.421 177.057602 1.031 181.07634 1.536 182.084091 11.506 183.091888 8.168 184.075943 1.23 186.927826 0.491 187.001617 0.522 191.06076 0.323 192.06839 14.075 193.076187 20.01 193.097 0.188 194.060547 1.644 194.08403 2.853 195.079971 0.265 204.05571 0.47 208.087418 0.786 209.095139 8.569 210.055405 0.56 210.064896 0.315 210.102783 100.0 210.139145 0.494 210.150177 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010151658 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151658 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151658 SCANS=21934 58.064964 0.651 61.010414 0.802 62.018196 0.686 63.997608 0.575 79.020927 2.508 86.059799 0.566 90.903061 0.66 115.054214 0.551 139.054199 1.605 140.049362 0.91 143.983154 0.712 144.068176 1.334 156.080185 0.583 159.006699 1.274 165.069931 3.991 166.06514 31.200001 167.07309 6.18 169.076035 0.872 170.059692 0.495 171.903915 0.504 177.057632 0.639 182.083969 13.046 183.091843 24.982 184.075882 2.571 192.068283 16.374001 193.076141 61.199001 194.060669 1.704 194.084045 8.727 204.05545 0.507 208.087921 0.609 209.095093 26.208 210.056793 0.574 210.102859 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151659 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151659 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151659 SCANS=21935 79.020859 1.113 114.054604 0.41 132.065186 0.589 156.989182 0.28 159.006592 0.181 168.990814 0.533 186.927826 0.491 187.001617 0.522 210.054947 0.56 210.064896 0.315 210.102737 100.0 210.139145 0.494 210.150177 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010151660 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151660 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151660 SCANS=21936 46.995041 1.416 61.010578 1.233 62.018623 1.203 63.99762 2.575 79.021156 3.987 90.90332 3.035 97.007454 1.731 115.054298 5.608 116.049667 1.356 117.057419 4.261 130.065445 1.735 139.054291 22.028 140.049591 15.03 142.065491 1.472 143.060333 1.235 143.98291 1.169 144.068237 4.55 154.065247 1.726 155.073334 1.134 156.081131 2.868 164.062607 1.766 165.057098 3.074 165.070099 10.122 166.065308 100.0 167.073151 41.022999 168.068619 3.21 169.076569 3.118 170.060074 2.351 176.049759 2.817 177.057602 6.893 181.07634 10.273 182.084137 76.942001 183.091995 27.841999 184.075989 8.226 191.06076 2.163 192.068436 94.115997 193.076263 77.738998 193.097 1.258 194.060501 10.992 194.084015 16.299999 195.079971 1.774 204.055801 3.14 208.08728 5.255 209.095184 51.646 210.102936 41.686001 END IONS BEGIN IONS TITLE=CCMSLIB00010151661 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151661 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151661 SCANS=21937 58.064964 0.651 61.010414 0.802 62.018196 0.686 63.997612 0.575 79.020905 2.508 86.059799 0.566 90.903061 0.66 115.054214 0.551 139.054199 1.605 140.049362 0.91 144.068176 1.334 156.080185 0.583 165.069977 3.991 166.065125 31.200001 167.073074 6.18 169.076035 0.872 170.059692 0.495 171.903915 0.504 177.057632 0.639 182.083954 13.046 183.091843 24.982 184.075882 2.571 192.068268 16.374001 193.076141 61.199001 194.060669 1.704 194.084045 8.727 204.05545 0.507 208.087921 0.609 209.095078 26.208 210.056793 0.574 210.102859 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151662 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151662 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151662 SCANS=21938 79.020851 1.113 114.05471 0.41 132.06517 0.589 156.989182 0.28 186.927826 0.491 210.054947 0.56 210.064896 0.315 210.102737 100.0 210.139145 0.494 210.150177 0.684 END IONS BEGIN IONS TITLE=CCMSLIB00010151663 PEPMASS=210.103 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=MCE-DRUG NAME=Proflavine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1cc2c(cc1)cc1ccc(N)cc1n2 INCHI=InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 INCHIAUX=WDVSHHCDHLJJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151663 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151663 SCANS=21939 46.995098 1.416 61.010693 1.233 62.018623 1.203 63.997807 2.575 79.021294 3.987 90.90332 3.035 115.054367 5.608 116.049667 1.356 117.057419 4.261 130.065445 1.735 139.054352 22.028 140.049667 15.03 142.065491 1.472 143.060333 1.235 144.068329 4.55 154.065247 1.726 155.073334 1.134 156.081131 2.868 164.062607 1.766 165.057098 3.074 165.070251 10.122 166.065353 100.0 167.073227 41.022999 168.068619 3.21 169.076569 3.118 170.060074 2.351 176.049759 2.817 177.057678 6.893 181.076431 10.273 182.084198 76.942001 183.092056 27.841999 184.076004 8.226 191.06076 2.163 192.068497 94.115997 193.076309 77.738998 193.097 1.258 194.060562 10.992 194.084061 16.299999 195.079971 1.774 204.056076 3.14 208.087463 5.255 209.095245 51.646 210.102982 41.686001 END IONS BEGIN IONS TITLE=CCMSLIB00010151664 PEPMASS=248.176 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=MCE-DRUG NAME=y-27632 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 INCHIAUX=IYOZTVGMEWJPKR-VOMCLLRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151664 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151664 SCANS=21940 41.038605 0.724 42.033859 2.841 43.054234 0.163 44.049416 2.812 50.015099 0.152 51.022926 3.21 52.018181 0.97 52.030746 0.547 53.002193 0.255 53.038559 0.095 54.033821 3.003 55.054173 0.449 58.065006 0.342 65.038513 0.225 66.033745 0.099 67.041565 0.195 67.054054 10.7 67.058235 0.281 67.060287 0.159 68.049408 3.547 69.033379 0.155 69.069725 0.93 78.033737 15.44 78.035759 0.254 79.041557 1.864 79.054131 0.199 81.069695 1.126 93.044655 0.092 94.052505 0.085 95.049469 0.095 95.055565 0.151 95.060257 100.0 95.063057 1.113 95.066528 0.955 95.071014 0.624 95.074219 0.475 95.078606 0.191 96.044266 9.343 107.085632 0.159 109.092644 0.154 109.101028 4.173 111.116722 0.814 121.039497 0.921 126.127586 2.019 131.060242 0.059 137.0961 0.086 149.715256 0.337 149.718033 0.163 169.918625 0.181 170.916077 0.195 173.523727 0.143 173.526016 0.102 187.929382 0.189 188.927643 0.161 213.139023 0.442 231.149414 18.431999 248.115021 0.248 248.152618 0.346 248.176224 34.671001 END IONS BEGIN IONS TITLE=CCMSLIB00010151665 PEPMASS=248.176 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=MCE-DRUG NAME=y-27632 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 INCHIAUX=IYOZTVGMEWJPKR-VOMCLLRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151665 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151665 SCANS=21941 41.038528 0.456 43.054222 0.32 44.0494 5.533 55.054115 0.884 58.064976 0.674 65.038521 0.298 67.054008 21.056 67.058235 0.552 67.060287 0.312 69.069664 1.831 78.033676 1.302 81.069649 2.216 95.060158 100.0 95.066711 1.88 95.071014 1.228 95.074219 0.936 95.078606 0.375 96.044174 9.741 107.085632 0.312 109.092644 0.302 109.101013 8.211 111.116707 1.353 121.03952 1.568 126.127571 2.974 169.918625 0.357 170.916077 0.385 187.929382 0.372 188.927643 0.318 213.139618 0.541 231.14975 22.415001 248.115021 0.489 248.152618 0.681 248.176224 68.224998 END IONS BEGIN IONS TITLE=CCMSLIB00010151666 PEPMASS=248.176 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=MCE-DRUG NAME=y-27632 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 INCHIAUX=IYOZTVGMEWJPKR-VOMCLLRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151666 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151666 SCANS=21942 41.038528 0.469 43.054222 0.329 44.049393 5.696 55.054115 0.91 58.064976 0.694 65.038521 0.307 67.054001 21.674999 67.058235 0.569 67.060287 0.321 69.069672 1.206 78.033676 1.34 81.069649 2.281 95.060135 100.0 95.066833 1.935 95.070915 1.244 95.074257 0.963 95.078644 0.386 96.044151 5.796 107.085632 0.321 109.092644 0.311 109.101013 8.452 121.039398 0.753 126.127541 1.301 END IONS BEGIN IONS TITLE=CCMSLIB00010151667 PEPMASS=248.176 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=MCE-DRUG NAME=y-27632 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 INCHIAUX=IYOZTVGMEWJPKR-VOMCLLRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151667 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151667 SCANS=21943 44.049431 1.022 67.054054 1.671 69.069679 1.831 95.060181 100.0 95.066628 1.808 95.071136 1.228 95.07412 0.884 95.07856 0.367 96.044189 9.741 109.101028 5.365 111.116653 1.353 121.039558 1.568 126.127586 2.974 170.916077 0.385 187.929138 0.337 213.139618 0.541 231.149765 15.25 248.176224 16.197001 END IONS BEGIN IONS TITLE=CCMSLIB00010151668 PEPMASS=248.176 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=MCE-DRUG NAME=y-27632 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 INCHIAUX=IYOZTVGMEWJPKR-VOMCLLRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151668 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151668 SCANS=21944 69.069595 0.849 95.06015 66.275002 95.06662 1.203 95.070961 0.764 95.074348 0.606 96.044167 9.055 109.100906 1.407 111.116837 0.854 121.039581 0.928 126.127571 0.82 169.918625 0.523 187.929596 0.545 188.927643 0.465 231.14975 32.854 248.115021 0.716 248.152618 0.999 248.176224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151674 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151674 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151674 SCANS=21950 41.038631 0.55 42.033882 0.617 43.017731 0.516 50.015114 0.504 51.022923 19.492001 52.030682 0.132 53.038567 2.908 55.017815 2.119 56.049438 5.875 57.033264 0.4 57.057262 0.185 57.069698 0.372 63.022873 0.216 65.038521 8.426 66.046333 0.948 67.054161 0.246 70.064903 0.243 74.014992 0.119 75.02285 0.212 76.030663 0.289 77.035858 0.186 77.03849 33.959999 77.041077 0.322 78.046326 1.404 79.054146 12.881 79.056244 0.203 80.049377 0.188 80.061981 0.089 81.03344 0.306 81.069786 0.243 88.075539 0.241 89.03849 0.533 90.046333 0.407 91.054115 22.936001 91.056671 0.305 91.060158 0.181 92.049377 0.129 93.033463 0.11 93.069778 25.098 93.075439 0.241 94.041245 2.876 95.045464 0.179 95.049042 35.723 95.051895 0.467 102.046318 1.515 103.050064 0.112 103.054115 29.046 103.057236 0.308 103.060608 0.239 104.061996 0.148 105.044624 5.912 105.064491 0.092 105.069778 43.389999 105.073486 0.406 106.065086 0.387 106.086227 0.393 107.049072 12.984 108.056877 0.348 109.064499 0.61 110.05999 0.151 111.043991 0.37 115.054138 3.198 117.05722 0.335 118.041229 0.352 118.065041 0.414 119.049072 0.278 120.044342 1.559 120.056923 0.106 121.039482 0.089 121.056625 0.123 121.059265 0.701 121.064705 100.0 121.068611 1.03 121.072525 0.619 121.085136 0.361 131.049057 1.081 132.05687 0.312 132.080719 0.201 133.052185 0.128 133.05867 0.089 133.064697 19.642 133.070618 0.1 134.059967 1.777 135.06781 4.45 135.080231 0.938 138.09111 0.389 143.060272 0.124 149.70787 0.227 149.714767 0.395 149.717514 0.451 149.723358 0.328 150.063232 0.212 150.079987 0.105 150.084 0.552 150.091248 82.783997 150.096848 0.388 150.101456 0.24 151.075363 0.81 173.522736 0.215 173.525208 0.213 270.0802 0.253 270.142731 0.232 270.14917 37.634998 270.216949 0.279 270.279297 0.085 288.160004 5.391 288.290375 1.47 END IONS BEGIN IONS TITLE=CCMSLIB00010151675 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151675 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151675 SCANS=21951 43.017677 0.921 51.022823 0.424 53.038376 1.082 55.017689 1.084 56.049263 1.719 57.033264 0.714 57.069698 0.665 70.064903 0.433 77.038368 2.166 79.053917 1.187 88.0755 0.43 91.05397 18.893999 91.060158 0.324 93.069633 27.273001 93.075958 0.43 95.048897 14.32 103.05397 25.846001 103.061165 0.427 105.044518 2.85 105.069641 12.701 106.086227 0.702 107.049049 1.776 109.064453 1.088 115.053757 0.375 121.064674 100.0 121.073174 1.104 121.085136 0.644 133.064682 10.932 135.067825 0.608 135.080215 1.675 138.09111 0.695 149.70787 0.406 149.723358 0.586 150.063232 0.378 150.091248 60.504002 150.102234 0.429 151.075363 1.446 173.522552 0.383 270.0802 0.451 270.149261 67.182999 270.216949 0.498 288.160004 9.624 288.290375 2.624 END IONS BEGIN IONS TITLE=CCMSLIB00010151676 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151676 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151676 SCANS=21952 43.017677 1.381 51.022823 0.636 53.038376 1.623 55.017689 1.626 56.049263 2.577 57.033264 1.072 57.069698 0.997 70.064903 0.649 77.038368 3.249 79.053917 1.78 88.0755 0.645 91.053963 28.337999 91.060158 0.485 93.069618 40.903 93.075958 0.645 95.048897 21.476999 103.053963 38.763 103.061165 0.641 105.044518 4.274 105.069626 19.048 107.048958 2.664 109.064453 1.632 115.053757 0.563 121.064629 100.0 121.072998 1.657 121.0849 0.942 133.064636 16.395 135.067825 0.912 150.091309 15.913 173.522552 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010151677 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151677 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151677 SCANS=21953 91.05426 0.663 93.069839 2.43 103.054283 0.664 105.069855 0.73 106.086227 0.702 107.049263 0.79 121.064781 100.0 121.085365 0.644 133.06485 2.535 135.080368 1.675 138.091171 0.488 150.063232 0.378 150.091354 60.504002 151.075546 1.446 270.149292 23.617001 288.161255 0.477 288.290619 1.857 END IONS BEGIN IONS TITLE=CCMSLIB00010151678 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151678 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151678 SCANS=21954 121.064476 55.055 121.073479 0.953 133.06459 0.701 135.080048 2.371 138.09108 1.035 149.70787 0.604 149.723358 0.872 150.091049 52.158001 150.102234 0.638 151.075104 1.586 270.0802 0.672 270.149231 100.0 270.216949 0.742 288.159943 14.325 288.290222 3.905 END IONS BEGIN IONS TITLE=CCMSLIB00010151679 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151679 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151679 SCANS=21955 43.017677 1.381 51.022823 0.636 53.038376 1.623 55.017689 1.626 56.049263 2.577 57.033264 1.072 57.069698 0.997 70.064903 0.649 77.038368 3.249 79.053917 1.78 88.0755 0.645 91.053955 28.337999 91.060158 0.485 93.069618 40.903 93.075958 0.645 95.048889 21.476999 103.053963 38.763 103.061165 0.641 105.044518 4.274 105.069626 19.048 107.048958 2.664 109.064453 1.632 115.053757 0.563 121.064629 100.0 121.072998 1.657 121.0849 0.942 133.064636 16.395 135.067825 0.912 150.091309 15.913 173.522552 0.574 END IONS BEGIN IONS TITLE=CCMSLIB00010151680 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151680 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151680 SCANS=21956 91.05426 0.663 93.069839 2.43 103.054283 0.664 105.069855 0.73 106.086227 0.702 107.049263 0.79 121.064789 100.0 121.085365 0.644 133.06485 2.535 135.080368 1.675 138.091171 0.488 150.063232 0.378 150.091354 60.504002 151.075546 1.446 270.149261 23.617001 288.161255 0.477 288.290466 1.857 END IONS BEGIN IONS TITLE=CCMSLIB00010151681 PEPMASS=288.159 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=MCE-DRUG NAME=ritodrine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 INCHIAUX=IOVGROKTTNBUGK-SJCJKPOMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151681 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151681 SCANS=21957 121.064461 55.055 121.073479 0.953 133.06459 0.701 135.080048 2.371 138.09108 1.035 149.70787 0.604 149.723358 0.872 150.091034 52.158001 150.102234 0.638 151.075104 1.586 270.0802 0.672 270.1492 100.0 270.216949 0.742 288.159882 14.325 288.290009 3.905 END IONS BEGIN IONS TITLE=CCMSLIB00010151682 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151682 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151682 SCANS=21958 41.038643 0.154 42.03389 0.365 43.029121 0.451 51.023056 0.149 52.018219 0.159 53.038609 1.058 54.033855 0.608 56.773663 0.095 65.03862 0.317 66.033791 0.322 66.273949 0.239 67.029037 1.475 67.054176 0.12 68.049438 1.833 69.044685 2.338 70.065086 1.403 73.044785 0.231 77.038574 1.085 78.033798 0.16 78.046394 0.179 79.029076 0.109 79.054237 0.14 80.049477 0.806 81.044716 0.777 81.057281 0.192 91.054237 2.158 92.049461 0.227 93.044685 0.692 93.057365 0.163 94.039948 5.026 94.065102 0.976 95.048912 1.1 95.060371 0.285 96.044373 0.184 104.049469 0.548 105.044731 0.197 105.057281 0.462 106.03997 0.314 108.055763 0.16 109.076042 0.221 110.060013 0.273 110.071228 7.005 111.055206 0.32 111.066452 0.898 112.050369 0.097 113.038521 0.349 115.054245 0.666 116.049477 0.196 117.057297 0.679 118.065094 0.479 119.060341 0.636 119.072968 0.554 121.050865 1.154 121.0634 0.294 121.075996 1.434 122.071274 1.003 123.066483 0.416 124.055702 0.138 128.049438 0.181 128.062073 0.152 129.044617 0.131 134.058655 0.139 134.071274 0.396 135.066528 0.517 136.08699 0.73 137.045731 0.202 140.049454 1.647 141.057358 0.259 141.06987 0.422 141.082245 0.15 142.065155 0.954 142.07756 0.262 143.072922 0.857 144.08078 0.191 145.044876 0.096 145.064819 0.138 146.060028 0.514 146.071213 2.602 147.055359 0.167 147.066467 0.802 148.074295 3.168 149.701797 0.09 149.708801 0.21 149.713852 0.157 149.716049 0.501 149.718002 0.201 149.722458 0.218 149.730011 0.101 151.035522 0.115 152.049484 0.148 153.057297 0.311 154.065094 1.226 155.060333 0.149 155.072998 0.268 156.080795 0.514 158.040146 0.135 160.037033 0.247 160.075684 1.264 161.08223 0.248 162.027512 0.119 162.033875 0.105 162.090057 0.275 163.035431 0.283 163.041656 0.163 163.055374 0.189 163.097824 10.375 164.030746 0.206 164.043259 0.148 164.049515 0.405 164.081863 0.14 165.038788 0.098 165.044922 0.135 165.051163 0.253 165.057373 0.176 166.046768 0.097 166.052689 0.399 166.065262 0.537 167.06044 2.326 167.073044 0.761 168.037033 0.248 168.068298 0.559 168.080841 1.365 169.064972 0.242 169.076065 0.259 169.088745 0.537 170.040268 0.464 170.052734 0.532 170.06015 0.451 170.096481 0.627 171.048111 0.128 171.055328 0.109 171.060532 0.363 172.055847 0.776 172.075745 0.399 173.032242 0.163 173.051117 0.21 173.516617 0.235 173.521454 0.174 173.523712 0.41 173.526306 0.442 177.045181 0.113 177.051071 0.311 178.046371 0.52 178.065277 0.428 179.060486 0.725 180.055618 0.097 180.068298 0.395 180.080795 0.117 181.045959 0.198 181.076035 0.994 182.040421 0.176 183.104156 0.326 184.037033 0.208 184.055756 0.383 185.063568 0.105 185.07103 5.834 186.091431 0.513 188.05069 0.837 189.038498 0.125 190.046356 3.396 190.052643 0.135 191.041794 0.34 191.066711 0.144 192.061935 1.183 192.068176 0.119 193.076141 0.548 194.083862 0.521 195.055313 0.545 195.091721 6.515 196.056259 0.332 196.075882 0.146 196.099686 0.227 197.050995 2.467 198.04631 0.183 198.052795 0.126 198.071365 0.909 202.046432 0.301 203.054245 0.887 203.060471 0.16 204.049576 0.115 204.061966 0.352 205.057434 0.145 205.076096 0.348 207.087769 1.007 208.05632 0.255 209.051117 0.163 210.052811 0.441 210.058899 0.616 210.0728 0.271 213.065994 1.085 213.102188 0.098 215.061676 5.931 215.098282 0.129 216.0495 0.154 216.062134 0.221 217.057343 5.34 217.069885 0.151 218.052719 0.094 218.077744 0.844 222.052734 0.188 222.072739 0.146 223.060608 0.167 223.066864 0.512 224.06842 0.095 224.0746 0.402 225.063538 0.424 225.082413 0.811 227.080704 0.207 227.083496 0.181 227.09404 36.126999 227.107147 0.216 228.049591 0.22 228.062149 0.302 229.057373 0.432 230.06517 1.361 235.067886 11.478 236.055756 0.121 236.088181 0.144 237.063538 0.364 238.083817 0.176 239.079132 0.97 243.072983 0.872 244.080795 0.522 245.088562 0.571 248.068405 0.094 249.063522 1.06 250.071243 0.827 255.074005 0.218 263.079071 1.904 263.099091 0.528 264.087463 0.095 265.02948 0.309 265.063995 0.11 265.07312 0.323 265.078003 0.642 265.081207 0.54 265.094788 100.0 265.108002 0.609 265.111389 0.756 265.116394 0.185 265.120911 0.214 266.098145 0.142 491.181396 6.253 491.263916 0.195 END IONS BEGIN IONS TITLE=CCMSLIB00010151683 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151683 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151683 SCANS=21959 70.065063 0.803 81.044868 0.593 94.03997 1.298 110.071152 6.261 111.066315 0.601 121.076004 1.565 122.07135 1.262 135.06662 0.545 136.087173 0.568 146.071121 2.516 148.074249 2.64 163.097778 10.453 173.516617 0.546 173.526886 1.03 183.104141 0.75 207.08786 1.797 215.062637 0.445 227.094147 29.518999 235.0681 1.027 265.02948 0.72 265.095001 100.0 491.181396 14.558 491.263916 0.454 END IONS BEGIN IONS TITLE=CCMSLIB00010151684 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151684 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151684 SCANS=21960 70.065063 0.87 81.044868 0.643 94.03997 1.407 110.07119 6.784 111.066315 0.651 121.076111 1.695 122.071457 1.368 135.06662 0.591 136.087173 0.615 146.071121 2.726 148.07428 2.86 163.097824 11.326 173.51738 0.491 173.525848 0.816 183.105026 0.492 207.087662 1.238 215.062637 0.482 227.094101 7.049 235.0681 1.113 265.029449 0.619 265.094879 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151685 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151685 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151685 SCANS=21961 173.515717 3.752 173.527817 7.074 227.094162 43.021 265.095062 50.723999 491.181396 100.0 491.263916 3.121 END IONS BEGIN IONS TITLE=CCMSLIB00010151686 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151686 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151686 SCANS=21962 110.071068 2.421 121.075806 0.815 122.071083 0.484 146.071091 1.258 148.074173 1.194 163.097717 9.799 173.516937 0.451 173.526642 0.776 183.103607 0.75 207.087982 1.797 227.094162 29.518999 265.02951 0.72 265.095062 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151687 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151687 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151687 SCANS=21963 70.065063 0.87 81.044868 0.643 94.03997 1.407 110.071304 6.784 111.066315 0.651 121.076111 1.695 122.071457 1.368 135.06662 0.591 136.087173 0.615 146.071289 2.726 148.074387 2.86 163.097977 11.326 173.525848 0.816 183.105026 0.492 207.087662 1.238 215.062637 0.482 227.094177 7.049 235.0681 1.113 265.029449 0.619 265.09494 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151688 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151688 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151688 SCANS=21964 173.527817 7.074 227.094147 43.021 265.095062 50.723999 491.181091 100.0 491.263916 3.121 END IONS BEGIN IONS TITLE=CCMSLIB00010151689 PEPMASS=491.181 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=MCE-DRUG NAME=IDH-305 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1 INCHIAUX=DCGDPJCUIKLTDU-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151689 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151689 SCANS=21965 110.071068 2.421 121.075806 0.815 122.071083 0.484 146.071091 1.258 148.074173 1.194 163.097702 9.799 173.526642 0.776 183.103607 0.75 207.087982 1.797 227.094162 29.518999 265.02951 0.72 265.095062 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151690 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151690 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151690 SCANS=21966 41.038612 5.346 42.033909 0.19 43.017899 0.305 43.052223 0.187 43.054256 7.175 46.994865 0.241 51.023006 0.978 52.018311 0.116 53.038715 0.112 54.046478 0.191 55.054348 0.126 57.785549 0.215 57.788963 0.201 57.93478 0.252 61.010597 0.184 62.018276 0.648 63.022964 0.545 64.0308 0.275 65.038605 7.652 67.041679 0.217 71.049179 0.346 74.930824 0.709 75.022972 0.324 76.030769 0.101 77.038612 0.203 78.033859 1.28 78.046486 0.101 79.04171 0.421 80.049454 0.368 87.022919 0.109 88.030762 0.175 89.038605 1.087 90.033958 0.159 90.046463 0.681 91.041672 0.876 91.05426 2.068 92.049492 2.067 93.057274 0.943 94.065094 0.278 95.049187 0.556 96.044426 2.468 99.02301 0.11 102.046463 0.234 103.054352 0.144 104.049522 1.594 104.930649 0.153 105.044762 0.462 105.057182 0.247 106.065033 0.648 110.060089 6.606 113.038589 0.296 114.046471 0.167 115.054268 1.117 116.049561 0.155 116.062172 0.174 116.070175 0.323 117.057373 3.51 117.069931 0.332 118.052605 1.77 118.06517 5.141 119.036583 0.603 119.06044 13.909 119.072823 0.498 120.044563 0.417 120.080818 1.265 122.940742 0.243 126.046448 0.234 127.054314 0.11 128.049561 0.758 128.062164 0.21 129.0448 0.145 129.057404 0.311 130.065186 1.282 131.060501 0.83 131.072998 0.73 132.068268 3.155 132.080765 0.478 134.060318 0.101 134.09642 0.831 135.055405 0.125 137.927933 0.23 139.054367 0.178 140.049667 0.13 141.057404 0.456 142.065247 1.888 143.060516 0.188 143.073059 3.661 143.08551 0.126 144.068344 0.279 144.080887 15.824 145.039749 0.306 145.064926 0.16 145.076126 13.134 145.088745 0.547 146.060226 0.182 146.083954 2.8 146.09668 0.389 147.091782 2.255 149.710602 0.149 149.71312 0.223 149.716202 0.398 149.719711 0.157 149.723114 0.165 150.04657 0.402 152.049637 0.249 152.06218 0.89 152.951385 1.125 153.057419 0.293 154.065186 1.405 155.06044 0.659 156.0681 0.417 156.081253 0.44 158.097015 0.218 159.091797 2.458 160.09967 2.475 161.107452 17.117001 162.091568 0.155 163.054352 0.147 166.065323 0.146 167.073212 0.29 168.068466 0.39 168.080933 0.167 169.076218 0.443 170.083847 0.197 170.096603 0.405 170.956604 0.447 171.091782 0.694 171.10524 0.28 172.075638 0.286 172.11261 0.286 173.071228 2.076 173.107681 0.799 173.524841 0.214 174.079193 0.462 180.081146 0.501 181.076279 0.282 181.088989 0.869 182.084213 0.273 183.092148 0.541 186.128159 0.41 187.054779 0.177 187.087021 1.276 187.123535 0.163 188.094666 1.423 189.070145 0.381 189.102463 10.32 189.139053 0.154 194.096909 0.104 195.092255 0.103 196.111954 0.274 197.107635 0.876 198.115555 0.404 201.102737 1.094 207.9608 0.226 213.139557 0.423 215.086258 0.637 215.118652 0.638 216.094025 0.458 216.126297 0.229 231.094818 0.493 231.149567 100.0 231.17659 0.203 231.192734 0.75 231.203613 0.838 231.218521 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151691 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151691 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151691 SCANS=21967 41.038609 5.346 43.017864 0.305 43.052223 0.187 43.054253 7.175 46.994865 0.241 57.785549 0.215 57.788963 0.201 57.934719 0.252 61.010597 0.184 62.018276 0.648 65.03849 0.426 71.049179 0.346 74.930824 0.709 80.049385 0.368 91.041542 0.243 91.054169 0.226 92.049377 0.712 93.057175 0.943 94.065018 0.278 96.044273 0.6 104.049469 1.017 104.930649 0.153 105.044701 0.462 105.057137 0.247 106.064987 0.648 110.059998 4.063 115.054092 0.421 116.070175 0.323 117.057297 1.087 118.052567 1.561 118.065048 2.345 119.036537 0.603 119.060387 6.079 119.072556 0.498 120.044563 0.417 120.08075 1.265 122.940742 0.243 130.065155 1.282 131.060471 0.83 131.072906 0.73 132.068237 3.155 132.080704 0.478 134.09639 0.831 137.927933 0.23 143.072998 1.4 144.080887 6.101 145.039642 0.306 145.076111 5.88 145.088699 0.289 146.083954 2.8 146.096878 0.355 147.091797 2.255 152.951385 1.125 156.068008 0.417 156.081253 0.44 158.097015 0.218 159.091782 2.458 160.09967 2.475 161.107468 7.55 170.083847 0.197 170.096619 0.405 170.956604 0.447 171.091736 0.694 171.10524 0.28 172.075638 0.286 172.11261 0.286 173.071213 2.076 173.107681 0.799 173.525345 0.214 174.079254 0.462 180.081146 0.501 181.088989 0.869 183.092148 0.541 186.128159 0.41 187.087067 1.276 187.123535 0.163 188.094757 0.707 189.102493 4.585 196.111954 0.274 197.107681 0.808 198.115555 0.404 201.102737 1.094 207.9608 0.226 213.139557 0.423 215.086258 0.637 215.118652 0.638 216.094025 0.458 216.126297 0.229 231.094818 0.493 231.149567 100.0 231.17659 0.203 231.192734 0.75 231.203613 0.838 231.218521 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151692 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151692 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151692 SCANS=21968 41.038551 81.586998 43.017799 4.657 43.054199 100.0 46.994865 3.681 57.934719 3.838 62.018215 6.303 65.03849 6.5 74.930725 10.827 80.049286 5.611 91.041542 3.713 91.054169 3.449 92.049286 10.872 93.057098 14.385 94.064995 4.242 96.044281 9.153 104.049423 15.515 105.044571 7.045 105.057137 3.774 106.064964 9.896 110.059959 62.013 115.054092 6.421 117.057228 16.594999 118.052559 23.827999 118.065041 35.782001 119.036392 9.198 119.060356 82.573997 119.072441 7.577 120.044586 6.369 120.080643 14.997 130.065155 19.565001 131.060379 12.667 131.072815 11.144 132.068207 48.153 132.080597 7.295 134.096237 6.163 137.927826 3.518 143.072968 21.371 144.080872 61.355999 145.039642 4.664 145.076096 89.730003 146.083969 42.737999 147.091782 12.901 156.067917 6.363 156.081253 6.722 159.091812 37.514 160.099594 11.256 161.107529 19.450001 170.096619 6.174 171.105286 4.273 173.071198 31.684 173.107635 12.188 174.079544 5.045 180.081177 7.639 181.089188 9.671 183.092148 8.263 187.087128 19.474001 189.103226 6.168 197.107773 12.328 201.102661 15.722 215.086121 9.723 215.118973 7.777 END IONS BEGIN IONS TITLE=CCMSLIB00010151693 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151693 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151693 SCANS=21969 41.038715 0.42 43.054237 0.566 57.785549 0.215 57.788963 0.201 62.018192 0.574 71.049171 0.346 116.070183 0.323 119.060158 0.246 144.08078 0.385 152.951279 1.125 160.099411 0.811 161.107407 5.695 170.956604 0.447 173.524994 0.209 189.102356 3.327 207.9608 0.226 213.139801 0.423 216.093689 0.328 231.094818 0.493 231.149551 100.0 231.192734 0.75 231.203613 0.838 231.218521 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151694 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151694 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151694 SCANS=21970 41.038658 62.909 43.017941 3.335 43.052223 2.471 43.054302 95.028 61.010597 2.431 62.018391 8.582 71.049187 3.735 74.930939 8.416 80.049522 3.434 92.049683 2.96 93.057335 6.083 94.065048 2.481 96.04425 2.383 104.049652 3.58 104.930649 2.031 105.044838 5.942 106.065033 4.884 110.060074 24.912001 116.07016 3.497 117.05748 5.185 118.052567 11.398 118.065056 11.057 119.036789 4.546 119.060425 80.518997 119.072662 6.59 120.04454 4.879 120.080826 16.76 122.940742 3.215 130.06517 8.475 131.060745 3.559 131.073013 7.561 132.068283 34.021 132.080856 4.472 134.096466 11.002 137.928101 2.178 143.07309 6.429 144.080902 80.813004 145.076126 39.194 145.088699 3.827 146.083954 36.056 146.096878 4.696 147.091797 29.868999 152.951706 4.982 156.06813 3.796 158.097015 2.882 159.091736 17.879999 160.099762 32.780998 161.107513 100.0 170.083847 2.61 171.091736 9.198 171.105194 3.264 172.075638 3.793 172.11261 3.79 173.071243 26.407 173.107758 5.827 173.525681 2.835 174.079056 6.114 180.081055 2.151 181.088852 11.511 183.092133 4.282 186.128159 5.43 187.086975 11.371 187.123535 2.164 188.094757 9.369 189.102524 60.726002 196.111954 3.629 197.107559 7.898 198.115555 5.355 201.102814 14.492 213.139252 4.297 215.086472 5.525 215.118408 8.45 216.094254 6.065 216.126297 3.03 231.149765 80.503998 231.17659 2.687 END IONS BEGIN IONS TITLE=CCMSLIB00010151695 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151695 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151695 SCANS=21971 41.038559 81.586998 43.017799 4.657 43.054211 100.0 57.934719 3.838 65.03849 6.5 74.930786 10.827 80.049286 5.611 91.041542 3.713 91.054169 3.449 92.049286 10.872 93.057144 14.385 94.064995 4.242 96.044403 9.153 104.049431 15.515 105.044601 7.045 105.057137 3.774 106.06501 9.896 110.060005 62.013 115.054092 6.421 117.057228 16.594999 118.05262 23.827999 118.065071 35.782001 119.036423 9.198 119.060387 82.573997 119.072441 7.577 120.044586 6.369 120.080696 14.997 130.06517 19.565001 131.06044 12.667 131.072937 11.144 132.068253 48.153 132.080597 7.295 134.096298 6.163 137.927826 3.518 143.072998 21.371 144.080887 61.355999 145.039642 4.664 145.076126 89.730003 146.084 42.737999 147.091766 12.901 156.067917 6.363 156.081253 6.722 159.091873 37.514 160.099579 11.256 161.107498 19.450001 170.096619 6.174 171.105286 4.273 173.071228 31.684 173.107742 12.188 174.079544 5.045 180.081177 7.639 181.089005 9.671 183.092148 8.263 187.087112 19.474001 189.103226 6.168 197.107864 12.328 201.102661 15.722 215.086121 9.723 215.118973 7.777 END IONS BEGIN IONS TITLE=CCMSLIB00010151696 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151696 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151696 SCANS=21972 41.038715 0.42 43.054317 0.566 57.785549 0.215 57.788963 0.201 71.049171 0.346 119.060158 0.246 144.08078 0.385 152.951279 1.125 160.099442 0.811 161.107483 5.695 170.956604 0.447 173.524994 0.209 189.102432 3.327 213.139801 0.423 216.093689 0.328 231.094818 0.493 231.149551 100.0 231.192734 0.75 231.203613 0.838 231.218521 0.266 END IONS BEGIN IONS TITLE=CCMSLIB00010151697 PEPMASS=231.149 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=MCE-DRUG NAME=ibudilast [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C(=O)c1c2ccccn2nc1C(C)C INCHI=InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 INCHIAUX=ZJVFLBOZORBYFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151697 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151697 SCANS=21973 41.038715 62.909 43.017941 3.335 43.052223 2.471 43.054352 95.028 61.010597 2.431 62.018585 2.078 71.049187 3.735 74.930939 8.416 80.049522 3.434 92.049683 2.96 93.057335 6.083 94.065048 2.481 96.04425 2.383 104.049652 3.58 104.930649 2.031 105.044838 5.942 106.065033 4.884 110.060135 24.912001 117.05748 5.185 118.05265 11.398 118.065102 11.057 119.036789 4.546 119.060501 80.518997 119.072662 6.59 120.04454 4.879 120.080856 16.76 122.940742 3.215 130.065308 8.475 131.060745 3.559 131.073059 7.561 132.068314 34.021 132.080856 4.472 134.096512 11.002 137.928101 2.178 143.07309 6.429 144.080963 80.813004 145.076157 39.194 145.088699 3.827 146.084015 36.056 146.096878 4.696 147.091797 29.868999 152.951706 4.982 156.06813 3.796 158.097015 2.882 159.091782 17.879999 160.099792 32.780998 161.107559 100.0 170.083847 2.61 171.091843 9.198 171.105194 3.264 172.075638 3.793 172.11261 3.79 173.07132 26.407 173.107758 5.827 173.525681 2.835 174.079163 6.114 180.081055 2.151 181.08873 11.511 183.092133 4.282 186.128159 5.43 187.087173 11.371 187.123535 2.164 188.094513 9.369 189.102539 60.726002 196.111954 3.629 197.107605 7.898 198.115555 5.355 201.102768 14.492 213.139252 4.297 215.086472 5.525 215.118408 8.45 216.094254 6.065 216.126297 3.03 231.149719 80.503998 231.17659 2.687 END IONS BEGIN IONS TITLE=CCMSLIB00010151698 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151698 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151698 SCANS=21974 42.033958 2.376 53.771351 0.205 58.065166 28.716999 58.06805 0.473 63.022964 0.675 69.045624 0.277 70.065208 1.642 72.080864 0.365 84.080795 19.503 85.088821 0.351 86.015182 0.162 87.022964 1.426 89.038559 0.36 91.054207 0.961 95.049156 0.615 98.015259 0.153 98.096565 0.518 103.054306 2.036 105.069893 0.878 110.015228 0.243 111.023003 1.407 113.038589 0.215 115.054329 7.284 117.069939 2.574 122.015129 0.26 123.022919 0.224 126.046524 0.168 127.054237 0.55 128.062134 0.547 129.070068 0.72 134.015152 0.37 135.023026 1.167 137.038651 0.466 139.054352 0.489 145.064835 1.37 146.015274 0.298 149.700348 0.168 149.714081 0.579 149.716034 0.67 149.720245 0.154 149.726074 0.225 150.046509 0.681 152.062149 1.08 153.070023 6.427 155.060364 0.783 155.085464 0.973 158.015488 0.196 159.023071 0.397 161.038742 1.432 162.04657 0.524 163.054398 3.58 164.06221 0.777 165.070099 5.009 169.06485 0.191 170.015381 0.29 173.521332 0.185 173.524094 0.415 173.526154 0.222 174.046722 0.729 176.062317 0.83 177.070023 0.175 178.07811 2.166 179.085739 0.624 185.038864 0.905 186.046646 0.957 187.054489 6.507 188.062317 2.406 189.070084 23.392 189.075241 0.157 190.077988 4.822 191.085739 20.834 192.057266 0.267 193.065079 0.149 198.046677 1.0 199.05452 0.567 200.062317 7.001 201.070129 2.818 202.077972 16.143 203.085876 6.351 204.093811 5.294 205.065018 0.201 205.101517 22.488001 209.038956 1.548 210.046692 1.1 211.054581 5.739 212.062378 2.364 213.070221 24.775 214.078064 6.321 215.060806 0.352 215.067154 0.608 215.070084 0.297 215.073654 0.756 215.076157 0.613 215.081238 1.527 215.085876 100.0 215.095657 0.485 215.098007 0.687 215.101578 0.378 216.081207 0.218 216.093704 33.391998 222.046722 0.394 223.05426 0.193 224.062408 1.091 225.07019 0.5 226.078033 4.504 227.085876 1.207 228.093826 2.587 229.101669 4.065 230.109634 0.627 231.103241 0.4 231.117126 52.752998 233.132843 2.323 276.104858 0.527 276.174957 99.541 276.229431 0.485 276.246155 0.739 END IONS BEGIN IONS TITLE=CCMSLIB00010151699 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151699 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151699 SCANS=21975 42.033958 2.387 58.065166 28.85 58.06805 0.475 69.045624 0.278 70.065208 1.649 72.080864 0.367 84.080795 19.593 85.088821 0.352 91.054207 0.965 98.096565 0.521 103.054306 2.045 105.069893 0.882 115.054337 7.317 117.069939 2.586 129.070068 0.724 145.064697 0.356 152.062195 0.947 153.070038 6.457 155.085464 0.977 165.070374 1.364 173.523758 0.417 178.078278 2.129 179.085815 0.627 189.070297 1.294 190.07811 4.844 191.0858 11.843 202.078064 4.489 203.086014 6.38 204.093948 5.318 205.101593 15.347 215.060806 0.354 215.067444 0.611 215.086105 54.223 216.093842 33.546001 228.094284 2.599 229.10173 4.084 230.109848 0.63 231.117233 37.511002 233.132843 2.334 276.104858 0.53 276.174957 100.0 276.229431 0.488 276.246155 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010151700 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151700 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151700 SCANS=21976 42.033966 4.403 58.065197 24.948999 70.065208 3.042 84.080849 25.375999 85.088821 0.65 91.054306 1.543 103.054352 3.772 115.054382 13.495 117.070145 1.135 129.070068 1.335 145.064697 0.657 152.062195 1.747 153.070068 11.908 155.085129 0.937 165.070374 2.516 173.524094 0.77 178.078278 3.926 179.085602 1.157 189.070297 2.386 190.07811 8.934 191.085907 21.275999 202.078094 8.278 203.086075 11.767 204.093933 9.808 205.101868 9.316 215.060806 0.653 215.067444 1.127 215.086121 100.0 216.094009 47.790001 228.094284 4.793 229.101913 6.232 230.109848 1.163 231.117645 1.27 END IONS BEGIN IONS TITLE=CCMSLIB00010151701 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151701 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151701 SCANS=21977 42.033916 1.057 58.06517 76.910004 58.06805 1.266 72.080864 0.978 84.080795 52.233002 91.054146 2.572 98.096565 1.388 103.05426 2.016 105.069916 2.351 115.054283 10.587 117.069916 6.893 153.070023 10.425 155.085526 2.605 173.523987 1.056 179.085678 1.448 191.085785 31.572001 202.077789 1.254 203.085815 6.564 204.094315 1.035 205.101562 40.914001 215.086014 14.165 216.09375 89.43 229.101654 10.887 231.117294 100.0 233.13298 5.188 276.17514 77.581001 END IONS BEGIN IONS TITLE=CCMSLIB00010151702 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151702 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151702 SCANS=21978 58.065136 14.199 69.045624 0.278 84.080727 7.676 91.054176 0.679 103.054092 0.276 105.069855 0.529 115.05423 1.088 117.069901 1.688 153.069885 0.941 155.0858 0.36 173.523071 0.336 179.086349 0.381 191.085617 7.349 203.086166 0.469 205.101425 4.536 215.086472 0.718 216.093643 6.884 229.101395 0.988 231.117126 27.141001 233.132721 2.334 276.104858 0.53 276.174896 100.0 276.229431 0.488 276.246155 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010151703 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151703 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151703 SCANS=21979 42.033966 4.403 58.065239 24.948999 70.065208 3.042 84.080879 25.375999 85.088821 0.65 91.054306 1.543 103.054352 3.772 115.054428 13.495 117.070145 1.135 129.070068 1.335 145.064697 0.657 152.062195 1.747 153.070114 11.908 155.085129 0.937 165.070374 2.516 173.524094 0.77 178.078278 3.926 179.085602 1.157 189.070297 2.386 190.078125 8.934 191.085968 21.275999 202.07814 8.278 203.086121 11.767 204.093948 9.808 205.101883 9.316 215.060806 0.653 215.067444 1.127 215.086151 100.0 216.094055 47.790001 228.094177 4.793 229.101913 6.232 230.109848 1.163 231.117645 1.27 END IONS BEGIN IONS TITLE=CCMSLIB00010151704 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151704 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151704 SCANS=21980 42.033916 1.057 58.065186 76.910004 58.06805 1.266 72.080864 0.978 84.080811 52.233002 91.054146 2.572 98.096565 1.388 103.05426 2.016 105.069916 2.351 115.054276 10.587 117.069916 6.893 153.069992 10.425 155.085526 2.605 173.523987 1.056 179.085678 1.448 191.08577 31.572001 202.077789 1.254 203.085815 6.564 204.094315 1.035 205.101547 40.914001 215.086014 14.165 216.09375 89.43 229.101654 10.887 231.117279 100.0 233.13298 5.188 276.17514 77.581001 END IONS BEGIN IONS TITLE=CCMSLIB00010151705 PEPMASS=276.175 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=MCE-DRUG NAME=cyclobenzaprine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 INCHIAUX=JURKNVYFZMSNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151705 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151705 SCANS=21981 58.065166 14.199 69.045624 0.278 84.080772 7.676 91.054176 0.679 103.054092 0.276 105.069855 0.529 115.05423 1.088 117.069901 1.688 153.069885 0.941 155.0858 0.36 179.086349 0.381 191.085648 7.349 203.086166 0.469 205.101471 4.536 215.086472 0.718 216.093643 6.884 229.101395 0.988 231.117142 27.141001 233.132721 2.334 276.104858 0.53 276.174866 100.0 276.229431 0.488 276.246155 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010151706 PEPMASS=328.191 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=MCE-DRUG NAME=BENACTYZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151706 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151706 SCANS=21982 41.7715 0.126 42.033924 1.39 43.017956 0.201 44.049553 40.903 44.051674 0.355 45.033531 7.402 46.065208 0.744 50.015179 0.291 51.023003 9.24 53.013512 0.199 53.038643 1.5 56.049503 0.71 58.065182 3.973 62.01828 0.353 63.022964 0.308 65.038635 0.445 70.065117 0.822 72.080734 23.983 72.083153 0.268 72.085487 0.411 72.0877 0.457 73.028328 20.709999 73.032722 0.276 73.035286 0.284 74.015137 0.711 74.096375 3.914 75.022957 0.356 76.030792 0.505 77.038559 2.606 78.046425 0.406 86.015182 0.17 86.096313 1.263 87.02298 0.47 87.067772 1.193 88.075645 1.051 89.038635 0.383 90.091454 0.28 91.05426 0.147 95.049171 20.052999 95.051956 0.259 98.015144 0.769 98.096405 2.223 99.023003 0.359 99.10437 0.72 100.030762 0.184 100.096581 0.38 100.112083 100.0 100.116013 1.057 100.118286 1.368 100.123894 0.883 100.127373 0.684 102.046455 0.877 105.033463 52.334999 105.03672 0.325 105.04213 0.82 105.044975 2.905 105.050209 0.526 110.015251 0.195 111.02301 0.356 113.038628 0.325 115.054298 1.82 116.107056 11.849 118.06514 0.178 118.122696 63.148998 118.1278 0.465 118.130486 0.809 118.137886 0.337 118.142593 0.409 122.015175 0.452 123.02298 0.422 125.03862 0.239 126.046455 1.502 128.062134 2.966 137.038757 0.287 139.054321 1.552 141.070007 1.375 145.064957 0.145 149.038589 0.164 149.706787 0.279 149.709808 0.196 149.713272 0.217 149.715775 0.512 149.718704 0.324 149.722626 0.203 149.728088 0.129 150.046539 2.788 151.054321 0.476 152.058487 0.139 152.062164 19.042999 152.065796 0.142 161.038712 0.303 162.046509 0.43 163.054443 0.447 164.062271 2.064 165.070084 17.952 166.077942 5.237 167.074936 0.126 167.081467 0.155 167.085754 45.793999 167.094009 0.328 167.102188 0.273 168.057281 0.21 169.065033 1.124 171.916031 0.479 173.524475 0.411 173.526352 0.157 183.080765 15.396 183.085678 0.145 189.926331 0.989 211.075165 0.315 239.107056 17.225 249.930084 0.422 310.180634 14.574 328.19104 17.489 END IONS BEGIN IONS TITLE=CCMSLIB00010151707 PEPMASS=328.191 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=MCE-DRUG NAME=BENACTYZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151707 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151707 SCANS=21983 44.049423 12.906 44.051674 0.431 45.033424 4.77 53.038532 0.341 56.049454 0.849 58.065132 0.386 62.01828 0.429 70.064987 0.773 72.080612 25.681 72.085487 0.499 72.0877 0.554 73.028328 25.129 73.032722 0.334 73.035286 0.345 74.096268 3.36 77.038422 2.741 86.096313 1.533 87.067772 1.448 88.07563 1.275 90.091461 0.34 95.049004 5.344 98.096397 2.697 99.10437 0.873 100.096581 0.461 100.112022 100.0 100.118294 1.66 100.123894 1.071 100.127373 0.83 105.033409 63.501999 105.04213 0.995 105.045982 1.162 105.050209 0.638 116.107056 14.378 118.122658 61.714001 118.130486 0.981 118.137886 0.409 118.142593 0.496 152.062225 1.986 165.070175 2.062 166.077881 0.573 167.085861 23.191999 167.102188 0.332 171.916031 0.582 183.080811 18.681 189.926331 1.2 211.075165 0.382 239.107117 16.868999 249.930084 0.512 310.180634 17.684 328.19104 21.221001 END IONS BEGIN IONS TITLE=CCMSLIB00010151708 PEPMASS=328.191 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=MCE-DRUG NAME=BENACTYZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151708 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151708 SCANS=21984 44.049412 20.323 44.051674 0.679 44.052727 0.561 45.033405 7.512 53.038532 0.537 56.049385 1.337 58.065132 0.607 62.01828 0.675 70.064926 1.217 72.080589 40.441002 72.085487 0.785 72.0877 0.873 73.028229 31.336 73.035286 0.543 74.096268 5.291 77.038422 4.316 86.096222 2.414 87.067749 2.28 88.075615 2.008 90.091461 0.535 95.049004 8.416 98.096176 0.762 100.111931 97.632004 100.119186 1.669 100.12365 1.379 105.033386 100.0 105.04213 1.567 105.045982 1.83 105.050209 1.005 116.106903 1.796 118.122604 53.522999 118.131149 0.766 152.062225 3.128 165.070175 3.247 166.077881 0.902 167.085907 24.063 183.080872 4.24 189.926849 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010151709 PEPMASS=328.191 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=MCE-DRUG NAME=BENACTYZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151709 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151709 SCANS=21985 44.049568 1.029 45.033562 0.726 56.049595 0.414 70.065125 0.334 72.08075 3.537 73.028389 25.129 73.032722 0.334 86.096397 1.274 87.067841 0.424 88.075645 0.828 98.096443 2.697 99.10437 0.873 100.096581 0.461 100.112068 100.0 100.118187 1.66 100.124092 1.071 100.127304 0.83 105.033516 10.959 116.107071 14.378 118.122688 61.714001 118.130341 0.981 118.137886 0.409 118.142593 0.496 167.085861 23.191999 171.916321 0.582 183.080841 18.681 189.926208 1.2 211.075165 0.382 239.107269 16.868999 310.180969 8.874 328.191589 4.305 END IONS BEGIN IONS TITLE=CCMSLIB00010151710 PEPMASS=328.191 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=MCE-DRUG NAME=BENACTYZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151710 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151710 SCANS=21986 72.080734 1.424 73.028389 19.875 86.09639 0.885 98.09639 4.539 100.112045 100.0 100.117516 1.946 100.127495 0.885 105.033485 2.872 116.10704 15.267 118.122643 52.820999 118.130028 0.788 167.085754 14.602 167.102188 0.648 171.915634 0.832 183.080658 12.236 189.926193 0.967 239.106918 24.469 249.930084 1.001 310.180481 34.568001 328.190918 41.483002 END IONS BEGIN IONS TITLE=CCMSLIB00010151711 PEPMASS=363.207 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=MCE-DRUG NAME=Benzetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151711 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151711 SCANS=21987 40.354973 0.275 40.357155 0.443 41.038689 0.544 43.018005 0.054 50.015198 0.558 51.023022 4.745 53.002258 0.127 54.010117 0.192 55.017933 0.136 55.054398 0.107 56.049416 0.126 62.015167 0.558 63.022987 5.007 65.03656 0.067 65.038612 42.631001 65.041245 0.162 67.041519 0.131 75.023018 0.071 79.054253 0.18 80.049438 0.176 82.06498 11.268 82.070358 0.224 82.073746 0.175 84.080681 1.308 89.038742 0.191 90.046471 0.095 91.047012 0.053 91.050888 0.453 91.054192 100.0 91.056854 1.531 91.060181 1.261 91.062302 0.073 91.064362 1.104 91.067291 0.765 91.071426 0.358 91.07518 0.142 95.049171 0.171 98.09639 0.728 103.054276 0.099 104.04953 0.062 105.069923 1.092 115.054291 0.7 117.057335 0.229 117.069908 1.278 118.065132 0.109 120.080811 0.454 130.065277 0.097 132.080841 1.247 133.088547 0.2 146.096619 0.275 149.716568 0.155 149.718567 0.055 160.075607 0.103 160.112228 0.665 165.069977 0.059 172.11235 0.447 173.521301 0.148 173.524277 0.154 173.525757 0.113 173.529358 0.109 174.128006 3.013 175.135971 0.692 256.133209 0.116 271.144958 0.325 363.207001 20.719999 363.312164 0.11 END IONS BEGIN IONS TITLE=CCMSLIB00010151712 PEPMASS=363.207 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=MCE-DRUG NAME=Benzetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151712 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151712 SCANS=21988 40.354973 0.316 40.357155 0.509 55.054398 0.123 56.049416 0.145 63.023212 0.119 65.038483 2.678 67.041519 0.15 80.049438 0.202 82.06498 12.958 82.070358 0.257 82.073746 0.202 84.080666 1.504 89.03907 0.142 91.054092 100.0 91.060257 1.45 91.064362 1.27 91.067291 0.88 91.071426 0.412 91.07518 0.163 98.096375 0.838 105.069855 0.234 117.069847 0.193 120.08078 0.522 132.080826 1.424 133.088547 0.23 146.096619 0.317 160.112228 0.764 172.11235 0.514 173.521301 0.17 173.529358 0.126 174.128113 2.026 175.135971 0.796 256.133209 0.134 271.144958 0.374 363.207001 23.826 363.312164 0.127 END IONS BEGIN IONS TITLE=CCMSLIB00010151713 PEPMASS=363.207 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=MCE-DRUG NAME=Benzetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151713 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151713 SCANS=21989 55.054398 0.123 56.049416 0.145 63.023212 0.119 65.038483 2.678 67.041519 0.15 80.049438 0.202 82.065018 9.291 82.070389 0.18 84.080688 1.397 89.03907 0.142 91.054115 100.0 91.060364 1.45 91.064346 1.27 91.067352 0.88 91.071434 0.412 98.09642 0.838 105.069855 0.234 117.069847 0.193 120.080811 0.27 132.080917 1.424 146.096588 0.317 160.112305 0.437 172.112152 0.226 173.529358 0.126 174.128174 1.421 END IONS BEGIN IONS TITLE=CCMSLIB00010151714 PEPMASS=363.207 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=MCE-DRUG NAME=Benzetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151714 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151714 SCANS=21990 40.354973 1.327 40.357155 2.137 82.064735 3.045 91.053856 8.71 173.521545 0.713 271.144073 0.736 363.206818 100.0 363.312164 0.533 END IONS BEGIN IONS TITLE=CCMSLIB00010151715 PEPMASS=363.207 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=MCE-DRUG NAME=Benzetimide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151715 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151715 SCANS=21991 65.038467 0.908 82.064964 16.792 82.070335 0.333 82.073746 0.261 84.080643 1.949 91.054077 100.0 91.060104 1.316 91.064384 1.448 91.067215 0.876 91.071419 0.393 91.07518 0.211 98.096306 0.735 120.080765 0.677 132.080734 1.693 133.088547 0.298 146.096649 0.378 160.112183 0.991 172.112442 0.667 173.521042 0.198 174.128082 2.625 175.135971 1.031 256.133209 0.173 271.145355 0.484 363.208099 4.757 END IONS BEGIN IONS TITLE=CCMSLIB00010151716 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151716 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151716 SCANS=21992 40.763241 0.025 41.038666 0.354 42.033913 0.636 43.054352 0.026 44.049583 0.114 44.979431 0.646 45.02 0.047 46.06522 0.575 47.516251 0.093 47.768169 0.046 48.016632 0.029 51.023048 0.324 51.268597 0.024 51.520569 0.024 51.773396 0.244 52.018295 0.043 52.030788 0.045 53.038658 0.257 54.033901 0.067 55.017899 0.532 55.772629 0.046 56.049503 0.061 57.069923 1.903 58.54026 0.033 58.995052 0.045 59.99028 0.036 63.02301 0.172 65.038651 0.051 67.017838 0.053 67.041702 0.065 67.05426 0.438 68.01313 0.039 68.049484 3.411 68.051613 0.043 68.979347 0.065 69.057327 0.052 70.065178 0.066 70.995018 0.388 71.990265 0.032 72.998093 0.033 74.005905 0.042 75.023056 0.04 77.038673 1.589 78.033859 0.199 78.046509 0.034 79.029198 0.034 79.041656 0.349 79.054222 0.212 80.049507 0.758 81.057304 0.233 82.065102 0.163 82.995018 0.027 84.044418 0.092 84.080803 1.948 85.010666 2.189 85.012894 0.031 86.005859 0.065 87.023026 0.089 88.018295 0.039 88.021523 0.096 89.038658 0.135 90.046539 0.082 91.054367 0.071 92.049454 0.055 93.057365 0.055 94.028801 0.031 94.065132 0.048 94.995018 0.17 95.049263 1.223 96.002823 0.061 96.044426 0.632 96.080803 0.948 97.010696 0.651 98.015213 0.031 98.989952 0.077 102.03405 0.034 102.046463 0.06 103.054337 0.055 104.049568 0.079 105.044853 0.262 106.028793 0.248 106.065155 0.29 107.036621 0.784 107.07299 0.172 108.044434 0.164 108.068275 0.039 108.080795 0.14 109.076019 0.043 110.005936 0.071 110.01532 0.029 110.98996 0.082 111.013779 0.12 111.023064 0.047 112.018486 0.053 112.021599 4.41 112.023659 0.025 112.026123 0.037 113.005608 0.433 113.038712 0.146 114.033981 0.058 114.046555 0.101 115.041824 0.037 115.054375 0.617 116.049599 0.312 116.062172 0.025 117.057426 0.232 117.069908 0.025 119.049263 0.042 119.06041 0.193 120.044525 0.064 120.068283 0.207 121.07608 0.039 122.005997 0.037 122.083908 0.064 122.989975 0.1 123.055344 0.17 123.091705 0.276 124.021606 0.456 124.03936 0.123 124.099564 0.042 125.02948 0.027 125.03875 0.083 125.107376 0.085 126.046562 0.215 127.041748 0.074 127.054413 0.281 128.049622 0.432 128.062225 0.19 129.044891 0.219 129.057312 0.07 129.070023 0.06 130.040176 0.074 130.065323 0.061 131.060577 0.046 132.05719 0.031 133.076141 0.055 136.021454 0.084 137.016861 0.027 137.038757 0.189 137.07103 1.373 138.033997 0.108 138.037338 0.081 138.04657 1.193 138.078781 0.023 139.008713 0.094 139.032516 0.023 139.041885 0.044 139.044983 0.028 139.054413 0.747 140.016556 2.179 140.049667 3.023 140.052856 0.192 140.062225 0.185 141.05748 0.241 141.069992 0.063 142.05278 0.055 142.068665 0.026 143.073196 0.03 145.064987 0.665 146.060303 0.145 147.055374 0.389 148.063202 1.302 149.038773 0.068 149.070908 0.024 149.706879 0.042 149.713913 0.068 149.715973 0.121 149.718292 0.027 149.720566 0.063 149.722809 0.051 149.727692 0.042 149.730713 0.036 150.046631 0.633 150.078842 0.161 151.032562 0.181 151.041916 0.105 151.054443 2.045 151.08667 0.343 151.123062 0.06 152.040344 0.111 152.049728 0.154 152.054947 0.081 152.062241 10.635 152.069427 0.069 152.106949 0.027 153.045029 0.027 153.05751 1.06 153.070053 3.803 153.077332 0.032 153.102249 0.346 154.055984 0.187 154.065308 0.567 154.077866 0.04 155.049316 0.027 155.060577 0.458 155.085724 0.125 156.057083 0.12 157.052444 0.042 158.027161 0.386 160.06337 0.024 161.038818 0.53 161.071075 0.085 162.033997 0.085 162.046646 0.424 162.078934 0.026 162.115295 0.105 163.041794 0.045 163.048065 0.065 163.054428 10.94 163.062485 0.09 163.06485 0.028 164.041626 0.026 164.049683 6.379 164.057922 0.053 164.062286 3.809 164.066605 0.021 165.044998 0.278 165.057617 1.224 165.07016 5.119 166.019745 0.042 166.032242 0.025 166.05275 0.037 166.06543 0.912 166.078049 0.427 167.027786 0.043 167.073288 1.307 168.048035 0.162 168.057312 0.128 168.068466 0.289 169.065094 3.096 169.076324 0.038 170.060349 0.388 173.083633 0.032 173.519928 0.091 173.523834 0.119 173.526672 0.096 175.042038 0.057 175.087021 0.039 176.049759 0.029 176.062454 0.134 177.057678 1.394 177.070267 0.29 178.065475 3.78 178.078079 1.494 179.027618 0.351 179.060806 0.829 179.073303 7.223 179.082489 0.046 179.085922 1.021 179.118134 1.853 180.035431 0.913 180.05603 0.059 180.06897 0.107 180.071564 0.15 180.073746 0.136 180.0811 24.834 180.084381 2.087 180.090408 0.152 180.093231 0.054 180.095779 0.047 181.043259 0.066 181.076202 0.178 181.084503 0.039 181.088867 0.079 182.050934 0.105 182.060455 0.044 183.055634 0.023 183.068237 0.23 185.074631 0.057 186.034149 0.148 187.042007 0.3 188.049805 3.191 189.057617 3.356 189.102509 0.15 190.046509 0.046 190.049484 0.046 190.052444 0.104 190.055176 0.265 190.057297 0.224 190.065369 39.727001 190.073212 0.068 190.075516 0.239 190.078476 0.097 190.081512 0.066 190.084015 0.031 190.086853 0.03 190.110275 1.286 191.06073 1.465 191.065201 0.079 191.068665 0.043 191.073227 19.358999 191.081406 0.083 191.08342 0.099 191.105469 0.253 191.118118 0.233 192.058182 0.085 192.06041 0.053 192.068451 10.699 192.076797 0.044 192.079025 0.077 192.081314 1.79 193.043335 0.082 193.052521 0.109 193.088882 0.029 194.051193 0.032 194.060379 0.177 194.096771 0.056 195.055771 0.021 195.092194 0.183 195.095169 0.437 196.07605 1.705 204.056107 0.027 204.068649 0.042 205.061996 0.033 205.065155 0.082 205.067429 0.072 205.076477 12.119 205.085632 0.048 205.087799 0.081 206.069595 0.029 206.072952 0.054 206.075165 0.053 206.084305 9.697 206.093552 0.041 206.095947 0.07 206.165512 0.049 207.046066 0.289 207.055359 0.266 207.060822 0.052 207.068298 0.168 207.070663 0.115 207.07373 0.121 207.07695 0.155 207.080582 0.474 207.082947 0.747 207.09201 100.0 207.101395 0.05 207.103806 0.682 207.106659 0.271 207.110138 0.117 207.113693 0.028 207.116531 0.057 207.119965 0.035 207.127731 0.173 207.13826 0.27 207.151398 0.121 207.164368 0.057 208.054565 0.086 208.076172 0.927 208.079056 0.035 208.095154 0.085 208.099686 0.589 209.083969 0.58 209.107758 0.194 218.129059 0.033 219.136993 0.043 222.037521 0.063 222.069885 0.043 222.082565 0.072 222.128113 0.155 223.045563 0.116 223.069839 0.024 223.073318 0.037 223.07756 0.226 223.080017 0.088 223.090286 23.128 223.100525 0.042 223.103271 0.157 223.110489 0.034 223.126831 1.163 224.053299 0.319 233.152573 0.096 233.176666 0.075 234.146576 0.082 234.160385 14.247 234.174316 0.09 235.090836 0.026 235.09848 2.108 241.080109 0.399 251.121384 0.028 265.125275 0.353 268.123108 0.095 268.131439 0.047 268.134705 0.045 268.148468 6.725 268.165283 0.034 346.137512 0.098 397.242737 0.063 429.176483 0.088 457.207123 0.106 474.234528 0.21 502.23941 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010151717 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151717 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151717 SCANS=21993 46.065136 0.285 51.771202 0.18 51.77422 0.222 79.054138 0.504 80.049416 0.84 82.064987 0.34 84.080757 0.709 88.0214 0.194 95.049156 0.381 96.080795 0.66 97.010902 0.156 105.044785 0.133 106.06514 0.6 107.07299 0.148 108.080734 0.333 112.021545 0.567 115.054497 0.177 123.091682 0.429 129.044785 0.32 140.016571 0.553 140.050705 0.719 147.05545 0.317 148.063019 0.204 151.086731 0.772 152.062271 0.913 153.069992 2.986 154.055984 0.445 158.027344 0.352 163.054611 0.505 165.070114 1.051 166.065201 0.228 166.078232 0.284 167.073318 0.954 168.068298 0.174 169.064804 0.429 173.519547 0.217 173.52356 0.283 173.527695 0.229 178.064926 0.605 178.07814 3.129 179.072983 1.558 179.085922 2.432 179.11824 0.811 180.081223 18.795 181.074905 0.124 182.050934 0.249 189.102646 0.208 190.065536 8.128 190.110031 0.542 191.073196 5.119 191.105423 0.602 192.067383 2.923 192.081314 4.262 194.060349 0.367 195.092194 0.436 195.094498 0.402 196.076019 2.191 205.076538 4.469 206.084305 12.198 207.046066 0.687 207.055359 0.632 207.09201 100.0 207.128052 0.412 207.13826 0.643 207.151398 0.289 207.164368 0.137 208.054947 0.129 208.076263 1.042 208.098923 0.513 209.083817 0.211 209.107727 0.462 223.090515 13.872 223.128525 0.616 224.053787 0.233 234.160751 6.652 235.098495 5.019 241.080109 0.949 265.125275 0.841 268.123108 0.227 268.148712 13.407 346.137512 0.233 397.242737 0.15 429.176483 0.21 457.207123 0.253 474.234528 0.501 502.23941 1.462 END IONS BEGIN IONS TITLE=CCMSLIB00010151718 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151718 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151718 SCANS=21994 46.065205 0.506 79.054138 1.047 80.049416 1.744 82.064987 0.705 84.080757 1.473 88.0214 0.402 95.049156 0.791 96.080795 1.37 97.010902 0.324 105.044785 0.277 106.06514 1.245 107.07299 0.307 108.080818 0.691 112.021545 1.178 115.054497 0.367 123.091736 0.89 129.044785 0.664 140.016571 1.149 140.050705 1.493 147.05545 0.657 148.063019 0.424 151.086731 1.603 152.062271 1.895 153.069992 6.199 154.055984 0.923 158.027344 0.731 163.054611 1.048 165.070114 2.183 166.065201 0.473 166.078232 0.591 167.073318 1.981 168.068298 0.361 169.064804 0.891 173.519852 0.45 173.527771 0.476 178.064926 1.256 178.078171 6.497 179.072983 3.236 179.086624 1.87 179.11824 1.684 180.081223 39.023998 181.074905 0.258 189.102646 0.432 190.065506 16.877001 190.110031 1.126 191.073196 10.629 191.105423 1.249 192.067383 6.07 192.081482 8.848 194.060349 0.763 195.094498 0.834 196.076019 4.549 205.076477 9.279 206.08429 25.327999 207.0466 0.577 207.09201 100.0 207.127563 0.416 207.138321 0.711 208.054947 0.268 208.076263 2.163 208.099106 0.472 209.083817 0.438 223.090469 28.802999 223.130203 0.35 234.16069 6.703 END IONS BEGIN IONS TITLE=CCMSLIB00010151719 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151719 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151719 SCANS=21995 46.065079 0.285 51.771202 0.18 51.774273 0.222 108.08062 0.227 123.09156 0.205 173.519196 0.181 173.52739 0.203 178.078064 1.012 179.085846 2.432 180.081192 1.08 182.050934 0.249 190.065872 0.92 192.081085 2.422 195.092392 0.436 205.07695 0.17 206.084671 0.561 207.046036 0.687 207.055389 0.632 207.092041 100.0 207.128464 0.412 207.138275 0.643 207.151306 0.289 207.164368 0.137 208.09903 0.513 209.107788 0.462 223.090591 8.695 223.128174 0.616 224.05397 0.166 234.160828 6.558 235.098511 5.019 241.080124 0.377 265.125305 0.841 268.122589 0.165 268.148773 10.964 346.137634 0.233 429.177612 0.168 457.207947 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010151720 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151720 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151720 SCANS=21996 51.774139 0.185 173.52356 0.376 173.527939 0.266 178.078125 0.519 179.085724 2.731 192.080948 0.755 195.091873 0.376 205.07811 0.152 206.084793 0.196 207.045807 0.663 207.055328 0.572 207.091965 100.0 207.127823 0.418 207.138199 0.637 207.151535 0.289 208.098724 0.677 209.107635 0.386 223.090469 2.318 223.127991 0.175 224.053665 0.31 234.160721 8.844 235.09845 3.497 241.080109 1.262 265.125214 0.479 268.123474 0.302 268.148682 17.823999 346.137268 0.161 397.242737 0.2 429.175568 0.279 457.206604 0.337 474.234528 0.666 502.23941 1.943 END IONS BEGIN IONS TITLE=CCMSLIB00010151721 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151721 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151721 SCANS=21997 46.065205 0.506 79.054138 1.047 80.049416 1.744 82.064987 0.705 84.080757 1.473 88.0214 0.402 95.049156 0.791 96.080795 1.37 97.010902 0.324 105.044785 0.277 106.06514 1.245 107.07299 0.307 108.080818 0.691 112.021545 1.178 115.054497 0.367 123.091736 0.89 129.044785 0.664 140.016571 1.149 140.050705 1.493 147.05545 0.657 148.063019 0.424 151.086731 1.603 152.062271 1.895 153.069992 6.199 154.055984 0.923 158.027344 0.731 163.054611 1.048 165.070114 2.183 166.065201 0.473 166.078232 0.591 167.073318 1.981 168.068298 0.361 169.064804 0.891 173.527771 0.476 178.064926 1.256 178.078171 6.497 179.072983 3.236 179.086624 1.87 179.11824 1.684 180.081223 39.023998 181.074905 0.258 189.102646 0.432 190.065506 16.877001 190.110031 1.126 191.073196 10.629 191.105423 1.249 192.067383 6.07 192.081482 8.848 194.060349 0.763 195.094498 0.834 196.076019 4.549 205.076477 9.279 206.08429 25.327999 207.0466 0.577 207.09201 100.0 207.127563 0.416 207.138321 0.711 208.054947 0.268 208.076263 2.163 208.099106 0.472 209.083817 0.438 223.090469 28.802999 223.130203 0.35 234.16069 6.703 END IONS BEGIN IONS TITLE=CCMSLIB00010151722 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151722 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151722 SCANS=21998 46.065079 0.285 51.771202 0.18 51.774273 0.222 108.08062 0.227 123.09156 0.205 173.52739 0.203 178.078064 1.012 179.085846 2.432 180.081192 1.08 182.050934 0.249 190.065872 0.92 192.081085 2.422 195.092392 0.436 205.07695 0.17 206.084671 0.561 207.046036 0.687 207.055389 0.632 207.092041 100.0 207.128464 0.412 207.138275 0.643 207.151306 0.289 207.164368 0.137 208.09903 0.513 209.107788 0.462 223.090591 8.695 223.128174 0.616 224.05397 0.166 234.160828 6.558 235.098511 5.019 241.080124 0.377 265.125305 0.841 268.122589 0.165 268.148773 10.964 346.137634 0.233 429.177612 0.168 457.207947 0.164 END IONS BEGIN IONS TITLE=CCMSLIB00010151723 PEPMASS=502.238 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=MCE-DRUG NAME=FIMASARTAN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151723 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151723 SCANS=21999 51.774139 0.185 173.52356 0.376 178.078125 0.519 179.085724 2.731 192.080948 0.755 195.091873 0.376 205.07811 0.152 206.084793 0.196 207.045807 0.663 207.055328 0.572 207.091965 100.0 207.127823 0.418 207.138199 0.637 207.151535 0.289 208.098724 0.677 209.107635 0.386 223.090469 2.318 223.127991 0.175 224.053665 0.31 234.160721 8.844 235.09845 3.497 241.080109 1.262 265.125214 0.479 268.123474 0.302 268.148682 17.823999 346.137268 0.161 397.242737 0.2 429.175568 0.279 457.206604 0.337 474.234528 0.666 502.23941 1.943 END IONS BEGIN IONS TITLE=CCMSLIB00010151724 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151724 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151724 SCANS=22000 41.03867 14.654 43.017918 2.377 43.05434 1.816 50.015175 3.951 51.022987 46.446999 52.030834 2.001 53.038624 3.167 55.017815 6.259 55.054256 100.0 57.033539 2.321 62.015121 1.647 63.022942 15.665 65.038589 38.067001 67.054169 10.174 69.033379 5.192 69.069817 7.345 74.015106 3.585 75.022957 3.284 76.030754 5.336 77.038567 31.535 78.046394 5.687 79.054184 24.245001 81.069771 13.286 83.085411 11.289 86.015121 1.519 87.022949 2.085 89.038574 12.667 91.054214 50.443001 92.062057 2.296 93.057304 1.61 93.069832 40.278 94.065125 1.839 95.049126 28.993 95.085426 8.394 97.028381 2.047 97.064804 9.901 97.10112 22.858999 98.015137 3.161 98.060081 1.978 99.023003 1.788 99.044044 3.198 102.046402 12.316 103.054207 1.886 105.044762 1.896 105.069817 10.531 106.065285 1.557 107.049171 8.127 107.08551 50.521 108.044441 4.15 108.080818 1.45 109.064819 9.135 109.100998 6.334 110.059891 3.067 115.054237 62.394001 117.069557 3.281 119.085548 7.957 121.101105 6.902 125.095955 4.475 126.046394 6.634 131.085297 3.722 133.101028 3.002 139.054199 3.756 143.085464 3.165 145.101196 5.391 147.116699 4.06 148.075821 2.948 149.038528 1.465 149.09639 1.386 149.132568 41.394001 149.711441 3.928 149.715485 4.515 150.046463 15.069 150.055115 2.063 151.054245 4.946 152.062103 36.789001 153.069931 9.066 154.065155 2.871 157.101334 3.59 159.117523 2.988 161.132065 3.572 163.054291 3.329 164.062103 1.494 165.069992 7.519 166.065414 1.545 167.07309 2.456 167.085693 3.561 167.143204 46.298 168.09346 1.533 169.065063 1.747 173.516251 4.5 173.519562 5.638 173.521927 4.291 173.524933 6.742 173.52742 5.806 173.534302 2.095 176.062332 4.635 177.069992 2.284 203.106842 4.31 245.190948 3.925 END IONS BEGIN IONS TITLE=CCMSLIB00010151725 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151725 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151725 SCANS=22001 55.017677 8.235 55.054089 39.925999 67.054092 21.974001 69.033272 9.791 69.069641 8.972 79.054085 25.16 81.069649 28.697001 83.085228 11.286 91.054085 25.139 93.069664 42.207001 95.048996 14.66 95.08532 18.129999 97.10099 22.174999 99.044044 6.908 105.069756 22.746 107.085327 27.964001 109.100945 13.681 110.059891 6.624 117.069557 7.087 119.085548 17.186001 121.100983 14.293 125.095863 9.665 131.085297 8.04 133.101028 6.484 143.085464 6.837 145.101196 11.644 147.116699 8.769 149.132492 30.212999 149.711441 8.485 157.101334 7.754 159.117523 6.455 161.132065 7.715 167.143204 100.0 173.516251 9.721 173.519562 12.177 173.527588 12.54 173.534302 4.526 203.106842 9.31 245.190948 8.477 END IONS BEGIN IONS TITLE=CCMSLIB00010151726 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151726 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151726 SCANS=22002 55.017677 19.511 55.054092 94.597 67.054092 52.063 69.033272 23.198999 69.069641 21.257 79.054085 59.612 81.069656 67.991997 83.085274 26.739 91.054085 59.562 93.069695 100.0 95.048996 34.733002 95.085335 42.955002 97.101051 52.539001 105.069756 53.890999 107.085396 66.253998 109.10099 23.737 110.059891 15.695 117.069557 16.791 119.085579 40.717999 121.101006 20.966999 131.085297 19.049 133.101028 15.363 143.085464 16.198999 145.101105 27.587999 149.132492 21.871 157.101212 18.372 173.514908 14.447 173.519241 25.016001 END IONS BEGIN IONS TITLE=CCMSLIB00010151727 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151727 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151727 SCANS=22003 55.05407 8.227 79.05407 6.279 81.069633 10.919 83.085152 6.162 93.069641 22.895 95.08532 15.294 97.100906 16.701 99.044044 6.908 107.085228 17.849001 109.10096 13.681 119.08548 9.076 121.100967 14.293 125.095634 9.665 145.101288 10.408 147.116699 8.769 149.132431 30.212999 157.101486 6.162 159.117523 6.455 161.131897 7.715 167.143127 100.0 173.51712 8.739 173.519852 12.177 203.106842 9.31 245.191238 8.477 END IONS BEGIN IONS TITLE=CCMSLIB00010151728 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151728 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151728 SCANS=22004 93.069511 6.396 95.085281 6.788 109.100815 5.556 121.100975 9.229 125.096344 5.496 149.132645 15.004 149.711441 10.094 161.132324 5.575 167.143295 100.0 173.516296 11.563 173.527588 14.917 173.534302 5.384 245.190414 5.355 END IONS BEGIN IONS TITLE=CCMSLIB00010151729 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151729 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151729 SCANS=22005 55.017677 19.511 55.054092 94.597 67.054092 52.063 69.033272 23.198999 69.069641 21.257 79.054085 59.612 81.069656 67.991997 83.085274 26.739 91.054085 59.562 93.069695 100.0 95.048996 34.733002 95.085335 42.955002 97.101051 52.539001 105.069756 53.890999 107.085396 66.253998 109.10099 23.737 110.059891 15.695 117.069557 16.791 119.085579 40.717999 121.101006 20.966999 131.085297 19.049 133.101028 15.363 143.085464 16.198999 145.101105 27.587999 149.132492 21.871 157.101212 18.372 173.514908 14.447 END IONS BEGIN IONS TITLE=CCMSLIB00010151730 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151730 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151730 SCANS=22006 55.05407 8.227 79.05407 6.279 81.069633 10.919 83.085152 6.162 93.069641 22.895 95.08532 15.294 97.100906 16.701 99.044044 6.908 107.085228 17.849001 109.10096 13.681 119.08548 9.076 121.100967 14.293 125.095634 9.665 145.101288 10.408 147.116699 8.769 149.132431 30.212999 157.101486 6.162 159.117523 6.455 161.131897 7.715 167.143127 100.0 173.51712 8.739 203.106842 9.31 245.191238 8.477 END IONS BEGIN IONS TITLE=CCMSLIB00010151731 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=MCE-DRUG NAME="(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs 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=3 SPECTRUMID=CCMSLIB00010151731 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151731 SCANS=22007 93.069511 6.396 95.085281 6.788 109.100815 5.556 121.100975 9.229 125.096344 5.496 149.132645 15.004 161.132324 5.575 167.14328 100.0 173.516296 11.563 173.534302 5.384 245.190414 5.355 END IONS BEGIN IONS TITLE=CCMSLIB00010151732 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151732 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151732 SCANS=22008 43.01778 0.789 44.049397 0.4 46.272568 0.21 46.27504 0.241 50.01495 0.347 51.022766 0.434 53.038414 0.157 55.017727 0.375 60.044205 0.484 62.060135 0.139 63.02269 0.726 65.038246 0.265 74.014793 1.004 75.022636 0.606 76.030441 0.914 77.038292 1.063 78.046112 1.061 86.059875 0.761 87.022606 0.359 89.038261 0.503 91.053886 1.199 95.048866 1.228 98.014839 1.267 99.022652 0.718 100.030502 0.401 102.046135 1.854 105.044456 0.204 110.014969 0.223 111.022682 0.278 114.046432 0.328 115.053963 13.547 115.062523 0.193 116.061874 0.422 117.069809 0.183 122.014885 0.691 123.022774 0.344 124.030495 0.278 125.038322 0.521 126.046143 3.441 127.054016 1.438 128.061905 4.222 129.069702 2.874 130.040695 0.166 139.054047 0.419 140.061783 0.372 141.044174 0.169 141.069717 33.893002 141.079575 0.648 141.083069 0.209 141.089722 0.187 141.095749 0.259 142.041412 0.63 142.077637 8.002 143.049133 0.459 143.085312 0.135 144.056885 0.498 145.064713 2.38 149.038559 0.78 149.709351 0.16 149.710663 0.227 149.712891 0.281 149.71608 0.306 149.719467 0.234 149.723129 0.16 150.046341 6.584 151.054169 2.954 152.061966 26.862 152.073257 0.295 152.084152 0.204 152.089966 0.186 153.040771 0.281 153.055435 0.163 153.069778 39.446999 153.080444 0.33 153.084518 0.129 153.099182 0.287 154.062714 0.19 154.077637 16.726999 155.048965 3.559 155.06041 1.472 155.085388 9.304 156.056824 1.26 157.064682 0.739 158.072617 0.645 165.070114 0.227 168.056915 0.804 169.064819 21.07 170.072632 38.513 170.085785 0.441 170.090317 0.194 170.099091 0.199 170.105896 0.179 171.080475 1.773 173.520767 0.125 179.060608 0.378 181.076157 1.377 183.080795 0.381 184.088272 0.838 185.045959 0.216 185.057007 0.642 185.065414 0.361 185.096069 100.0 185.127075 0.754 185.134766 0.876 185.14563 0.269 185.156647 0.141 202.122742 11.145 227.106857 0.509 244.133606 5.492 244.264099 0.675 END IONS BEGIN IONS TITLE=CCMSLIB00010151733 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151733 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151733 SCANS=22009 43.01778 0.789 44.049397 0.4 46.272568 0.21 46.275093 0.241 55.01762 0.187 60.044205 0.484 62.060135 0.139 77.038307 0.182 86.059875 0.761 95.048866 0.298 115.05407 1.673 117.070007 0.149 127.054268 0.164 128.061859 1.271 129.069672 2.874 141.06987 3.598 142.077606 5.758 143.085312 0.135 144.056915 0.321 145.064697 0.675 151.054016 0.153 152.06192 5.959 153.055466 0.144 153.069748 19.066999 153.080444 0.33 153.084518 0.129 154.077591 16.048 155.04895 1.755 155.060822 0.163 155.085373 7.222 156.056747 1.26 157.064743 0.599 158.072617 0.544 168.056458 0.15 169.064819 8.136 170.072662 31.106001 170.085526 0.441 170.099091 0.199 170.105896 0.179 171.080383 1.448 173.520767 0.125 179.060684 0.142 181.076126 1.085 183.081039 0.264 184.088287 0.609 185.045959 0.216 185.057098 0.642 185.065414 0.361 185.096191 100.0 185.127274 0.686 185.134872 0.876 185.145752 0.269 185.156647 0.141 202.122742 11.145 227.106857 0.509 244.133606 5.492 244.264099 0.675 END IONS BEGIN IONS TITLE=CCMSLIB00010151734 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151734 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151734 SCANS=22010 43.017738 2.537 44.049343 1.285 55.01762 0.602 60.044075 0.831 77.038307 0.585 86.059731 0.682 95.048866 0.957 115.05407 5.378 117.070007 0.48 127.054268 0.527 128.061859 4.086 129.069672 9.24 141.069778 11.569 142.077606 18.51 143.085312 0.434 144.056915 1.031 145.064697 2.172 151.054016 0.493 152.06192 19.158001 153.069702 61.299 153.080444 1.062 154.07756 51.592999 155.04895 5.641 155.060822 0.525 155.085327 23.219 156.056793 4.052 157.064743 1.926 158.072617 1.748 168.056458 0.483 169.064819 26.156 170.072617 100.0 170.085526 1.417 170.099091 0.641 170.105896 0.575 171.080383 4.655 179.060684 0.456 181.076126 3.489 183.081039 0.848 184.088287 1.958 185.096237 22.525 END IONS BEGIN IONS TITLE=CCMSLIB00010151735 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151735 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151735 SCANS=22011 43.017933 0.212 44.049492 0.215 46.272568 0.21 46.275116 0.163 60.044369 0.442 62.060135 0.139 86.060005 0.667 129.069672 0.282 141.070984 0.13 153.055466 0.144 153.069931 4.158 153.084518 0.129 154.077728 3.933 155.085495 3.282 156.056625 0.392 157.064758 0.512 169.064651 0.178 170.0728 8.472 173.520767 0.125 185.046021 0.216 185.057098 0.642 185.065414 0.361 185.096252 100.0 185.127274 0.68 185.134842 0.772 185.145905 0.235 185.156647 0.141 202.122833 1.23 227.106689 0.313 244.134277 0.242 244.264389 0.2 END IONS BEGIN IONS TITLE=CCMSLIB00010151736 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151736 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151736 SCANS=22012 46.275078 0.242 60.044125 0.487 86.059799 0.765 141.071091 0.157 153.069733 0.736 154.07756 0.688 155.085297 0.704 170.072708 1.518 185.045898 0.192 185.057098 0.566 185.09613 100.0 185.127274 0.689 185.134888 0.881 185.145615 0.27 202.122726 11.204 227.106949 0.511 244.133575 5.521 244.264023 0.678 END IONS BEGIN IONS TITLE=CCMSLIB00010151737 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151737 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151737 SCANS=22013 43.029114 0.277 45.044773 0.381 51.022701 0.298 55.028931 1.567 56.525219 0.155 56.528587 0.246 56.964527 0.583 65.038322 1.65 67.028801 0.334 70.039856 0.193 75.022591 0.431 77.038239 0.86 81.04451 0.119 82.039848 0.383 84.959335 1.085 89.038231 0.576 90.046158 0.204 91.053955 9.928 91.059792 0.162 92.061852 0.895 95.048714 0.623 101.038269 0.238 103.05397 1.151 105.044212 0.148 106.065018 0.267 109.064583 1.26 114.033607 0.354 115.041382 0.17 116.049255 0.97 117.057159 0.917 117.069611 0.24 118.06488 2.394 119.049133 0.272 119.06012 0.665 126.046059 0.34 127.053932 1.473 128.049149 2.165 128.06163 0.319 129.044525 0.353 129.069809 0.437 130.064957 3.741 131.035126 0.146 131.060074 0.179 131.072601 0.233 133.075775 0.642 134.096161 0.405 136.062057 0.202 138.033615 0.266 139.028885 0.376 139.041748 0.207 140.04921 0.518 141.044632 0.186 141.057312 0.167 142.052444 1.317 143.060089 0.195 144.080734 0.485 145.064621 3.444 145.075714 0.194 146.059891 0.507 149.045395 0.184 149.708755 0.171 149.711136 0.241 149.71434 0.253 149.717484 0.236 149.720093 0.226 149.723389 0.143 153.044357 0.174 153.05719 0.794 154.051361 0.127 154.064972 7.551 154.079697 0.136 155.060135 10.863 156.068008 0.593 157.075867 5.59 162.973419 0.37 165.044617 0.861 166.039261 0.227 166.052704 0.806 167.047531 0.276 170.059906 0.211 171.091812 0.511 172.086853 0.305 173.071106 0.116 173.520004 0.12 173.525894 0.157 173.53067 0.127 179.060379 0.387 180.055618 0.46 180.984192 0.271 181.063004 0.308 181.076477 0.656 182.053772 0.112 182.071396 5.629 183.079208 1.185 184.087097 3.428 190.097595 0.288 192.05545 0.362 193.063675 0.423 194.058609 0.398 199.097824 9.064 200.081757 0.47 207.066315 0.915 208.074402 0.795 209.082336 16.75 210.06572 0.153 211.061218 0.145 226.041458 0.222 226.056656 0.655 226.066971 0.599 226.108795 100.0 226.128082 0.616 226.150009 0.371 226.161652 0.778 226.176483 0.261 227.092773 0.35 282.171387 15.52 282.222168 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010151738 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151738 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151738 SCANS=22014 45.044781 0.37 55.029049 0.182 56.525375 0.208 56.528618 0.145 82.03997 0.196 84.95932 0.661 91.05423 0.832 118.065308 0.527 129.069794 0.22 130.065063 0.737 133.07605 0.308 134.096161 0.547 144.081116 0.2 145.064636 0.537 149.708572 0.231 149.723389 0.193 154.065079 5.174 154.079697 0.183 155.060333 2.361 156.068283 0.175 157.075958 2.715 162.973419 0.499 171.092056 0.389 172.087326 0.279 173.520004 0.161 180.984192 0.366 181.07637 0.475 182.071487 4.794 183.079178 1.01 184.087097 3.524 190.097748 0.222 193.06424 0.175 199.097885 6.433 200.081467 0.433 207.06636 0.174 208.074203 0.357 209.082367 12.502 226.042191 0.227 226.056595 0.822 226.067078 0.709 226.10881 100.0 226.128082 0.83 226.150101 0.366 226.161453 0.655 226.176712 0.228 227.092606 0.472 282.171387 20.926001 282.222168 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010151739 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151739 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151739 SCANS=22015 45.044781 1.138 55.029049 0.561 82.03997 0.604 84.95932 2.035 91.05423 2.561 118.065308 1.622 129.069794 0.677 130.065063 2.269 133.07605 0.949 134.096161 1.682 144.081116 0.616 145.064636 1.652 154.065079 15.925 154.079697 0.563 155.060333 7.266 156.068283 0.538 157.075958 8.355 171.092056 1.196 172.087326 0.859 181.07637 1.463 182.071487 14.754 183.079178 3.107 184.087097 10.848 190.097748 0.682 193.06424 0.538 199.097885 19.799999 200.081467 1.332 207.06636 0.537 208.074203 1.099 209.082367 38.48 226.108871 100.0 227.092606 1.451 END IONS BEGIN IONS TITLE=CCMSLIB00010151740 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151740 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151740 SCANS=22016 56.525375 0.208 56.528618 0.145 162.97348 0.468 180.98407 0.258 209.082535 0.167 226.042191 0.227 226.056595 0.822 226.067078 0.709 226.108932 100.0 226.150925 0.366 226.161697 0.655 226.176712 0.228 282.171906 4.976 282.222321 0.352 END IONS BEGIN IONS TITLE=CCMSLIB00010151741 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151741 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151741 SCANS=22017 149.708572 0.497 149.723389 0.416 162.973358 1.074 173.520004 0.347 180.984283 0.788 226.056595 0.583 226.10849 100.0 226.128082 1.788 226.1492 0.723 226.160934 0.677 282.171265 45.049999 282.222015 0.665 END IONS BEGIN IONS TITLE=CCMSLIB00010151742 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151742 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151742 SCANS=22018 45.044781 1.138 55.029049 0.561 82.03997 0.604 84.959465 0.91 91.05423 2.561 118.065308 1.622 129.069794 0.677 130.065063 2.269 133.07605 0.949 144.081116 0.616 145.064636 1.652 154.06514 15.925 154.079697 0.563 155.060364 7.266 156.068283 0.538 157.076035 8.355 171.092056 1.196 172.087326 0.859 181.07637 1.463 182.071518 14.754 183.079178 3.107 184.087143 10.848 190.097748 0.682 193.06424 0.538 199.097931 19.799999 200.081467 1.332 207.06636 0.537 208.074203 1.099 209.082382 38.48 226.108902 100.0 227.092606 1.451 END IONS BEGIN IONS TITLE=CCMSLIB00010151743 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151743 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151743 SCANS=22019 56.525375 0.208 56.528618 0.145 209.082535 0.167 226.042191 0.227 226.056595 0.822 226.067078 0.709 226.108948 100.0 226.150925 0.366 226.161697 0.655 226.176712 0.228 282.171936 4.976 END IONS BEGIN IONS TITLE=CCMSLIB00010151744 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151744 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151744 SCANS=22020 162.973068 0.449 173.520004 0.347 226.056595 0.583 226.108459 100.0 226.128082 1.788 226.1492 0.723 226.160934 0.677 282.171234 45.049999 END IONS BEGIN IONS TITLE=CCMSLIB00010151745 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151745 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151745 SCANS=22021 41.03846 1.282 42.03368 5.214 44.68644 0.597 44.688953 0.975 50.015041 0.341 51.022755 3.244 52.017899 0.356 54.021179 0.323 54.033569 0.764 58.064915 11.329 62.014793 0.428 63.022636 3.195 65.038269 29.122 65.042206 0.558 65.044434 0.553 67.028717 0.53 69.044319 2.214 77.0382 0.542 79.053528 0.375 81.032051 0.314 81.04435 1.647 82.02832 0.926 89.038116 0.381 91.040756 0.324 91.053864 100.0 91.060326 1.461 91.064102 1.784 91.067085 0.993 94.039589 1.723 95.048813 1.075 97.039246 0.594 103.05394 0.901 104.049072 6.667 105.06955 0.875 107.048904 1.045 109.026711 6.749 116.049179 2.477 121.050621 1.144 124.050056 0.36 130.064728 0.771 134.096283 1.818 136.050308 2.569 142.052338 1.009 143.060165 0.804 148.075272 0.383 148.112 2.943 149.045654 0.536 149.700943 0.383 149.709305 0.535 149.712006 0.624 149.714645 0.862 149.719467 0.666 149.722244 0.432 149.728989 0.467 157.075806 1.102 159.091858 0.415 167.056259 2.676 169.0634 1.819 170.071152 0.871 173.517853 0.399 173.520248 0.401 173.522949 0.45 173.526489 0.49 173.529663 0.305 173.531891 0.316 176.107086 4.894 176.123932 0.304 184.086929 2.289 185.094498 1.081 186.065979 0.313 197.082733 0.317 199.097992 0.642 200.081726 5.375 211.0979 4.182 212.069489 1.94 227.092926 55.874001 239.092865 4.922 240.100723 2.449 267.087738 3.413 329.140747 0.605 402.192322 41.294998 END IONS BEGIN IONS TITLE=CCMSLIB00010151746 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151746 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151746 SCANS=22022 44.68644 0.597 44.688953 0.975 58.064919 11.329 65.0383 2.093 79.053528 0.375 91.040756 0.324 91.053879 100.0 91.060059 1.461 91.064102 1.784 91.067154 0.993 95.048721 0.585 103.053909 0.901 105.06955 0.875 107.048805 1.045 134.096283 1.818 136.050369 0.861 148.075272 0.383 148.112 2.943 149.708679 0.286 149.722137 0.306 167.056473 0.335 173.523193 0.45 173.529663 0.305 173.531891 0.316 176.107117 3.702 184.086853 0.985 185.094711 1.081 197.082733 0.317 200.081696 1.463 211.097977 4.182 212.069717 0.633 227.092941 55.874001 239.092987 3.903 240.100815 2.449 267.08783 3.413 329.140747 0.605 402.192322 41.294998 END IONS BEGIN IONS TITLE=CCMSLIB00010151747 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151747 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151747 SCANS=22023 58.064812 11.329 65.038261 2.093 79.053528 0.375 91.053772 100.0 91.060783 1.461 91.064102 1.784 91.067009 0.993 95.048721 0.585 103.053879 0.901 105.06955 0.875 107.048698 1.045 134.0961 1.064 136.050369 0.861 148.075272 0.383 148.11174 1.197 167.056473 0.335 173.524506 0.399 173.531891 0.316 176.106979 2.176 184.086853 0.985 185.094711 1.081 197.082733 0.317 200.081696 1.463 211.0979 4.182 212.069717 0.633 227.09288 45.116001 239.092896 3.496 240.100708 1.615 267.087646 0.973 END IONS BEGIN IONS TITLE=CCMSLIB00010151748 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151748 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151748 SCANS=22024 44.68644 1.445 44.688953 2.361 91.053635 5.284 149.708679 0.692 149.722137 0.742 173.523376 1.09 173.529663 0.739 227.092209 3.245 402.192261 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151749 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151749 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151749 SCANS=22025 58.065044 14.285 65.038429 0.85 91.040756 0.49 91.054062 100.0 91.059235 1.947 91.067436 0.792 103.05397 0.567 107.04908 0.62 134.09639 2.754 148.112106 4.459 173.521774 0.648 176.107208 5.609 211.09845 1.125 227.093018 84.643997 239.093079 5.913 240.100876 3.711 267.087891 5.17 329.140747 0.917 402.192657 11.56 END IONS BEGIN IONS TITLE=CCMSLIB00010151750 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151750 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151750 SCANS=22026 58.064808 11.329 65.038261 2.093 79.053528 0.375 91.053764 100.0 91.060783 1.461 91.064102 1.784 91.067009 0.993 95.048721 0.585 103.053879 0.901 105.06955 0.875 107.048698 1.045 134.0961 1.064 136.050369 0.861 148.075272 0.383 148.11174 1.197 167.056473 0.335 173.531891 0.316 176.106979 2.176 184.086853 0.985 185.094711 1.081 197.082733 0.317 200.081696 1.463 211.0979 4.182 212.069717 0.633 227.09288 45.116001 239.092896 3.496 240.100708 1.615 267.087646 0.973 END IONS BEGIN IONS TITLE=CCMSLIB00010151751 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151751 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151751 SCANS=22027 44.68644 1.445 44.688953 2.361 91.053635 5.284 173.523376 1.09 227.092209 3.245 402.1922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151752 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151752 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151752 SCANS=22028 58.065056 14.285 65.038429 0.85 91.040756 0.49 91.05407 100.0 91.059235 1.947 91.067436 0.792 103.05397 0.567 107.04908 0.62 134.09639 2.754 148.112106 4.459 173.521179 0.614 176.107208 5.609 211.09845 1.125 227.093018 84.643997 239.093079 5.913 240.100876 3.711 267.087891 5.17 329.140747 0.917 402.192719 11.56 END IONS BEGIN IONS TITLE=CCMSLIB00010151753 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151753 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151753 SCANS=22029 63.022655 1.842 89.038177 1.639 91.053864 2.093 111.022652 1.188 115.053894 37.819 128.061722 8.345 129.06958 10.721 139.054031 4.723 141.069656 56.422001 142.077499 70.017998 142.090683 1.131 143.085297 3.283 149.708817 1.057 149.710434 1.384 149.714462 2.152 149.717682 2.138 149.720383 1.407 149.722641 1.31 150.046173 1.387 152.06192 4.667 153.069992 3.668 154.077408 1.242 155.060272 1.022 155.085297 15.557 156.093262 3.619 157.100998 100.0 161.038452 1.313 162.04628 2.159 163.054092 13.309 164.061966 15.961 165.069778 63.280998 165.086227 1.203 166.077621 34.359001 171.116867 3.974 173.516968 1.177 173.519821 1.515 173.522705 1.515 173.524216 1.449 173.52655 1.592 173.530167 1.201 178.078674 1.022 179.084625 1.26 181.101135 77.137001 181.117828 0.807 184.088013 1.518 199.111816 85.849998 199.133316 1.055 217.122452 20.962 END IONS BEGIN IONS TITLE=CCMSLIB00010151754 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151754 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151754 SCANS=22030 128.06189 1.188 129.069595 3.654 141.069687 1.626 142.077637 15.464 143.08551 2.898 149.717514 3.313 155.085312 24.108 156.093155 2.059 157.100998 100.0 165.068939 1.68 166.077805 5.241 171.116821 3.905 173.519821 2.348 181.101227 37.896999 181.117828 1.251 199.111664 64.237999 199.133316 1.635 217.122437 32.485001 END IONS BEGIN IONS TITLE=CCMSLIB00010151755 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151755 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151755 SCANS=22031 128.06189 1.188 129.069595 3.654 141.069687 1.626 142.077637 15.464 143.08551 2.898 155.085297 24.108 156.093155 2.059 157.101013 100.0 165.068939 1.68 166.077805 5.241 171.116882 3.905 173.520279 1.912 181.101349 14.226 181.117828 1.251 199.111679 2.109 END IONS BEGIN IONS TITLE=CCMSLIB00010151756 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151756 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151756 SCANS=22032 155.085495 5.481 157.101212 13.873 173.519455 3.654 181.101395 45.007999 199.111862 100.0 199.133316 2.546 217.122574 50.569 END IONS BEGIN IONS TITLE=CCMSLIB00010151757 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151757 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151757 SCANS=22033 149.717514 5.27 155.085281 10.482 157.100845 34.169998 171.116653 2.554 181.101044 60.286999 199.111465 100.0 217.122192 29.198 END IONS BEGIN IONS TITLE=CCMSLIB00010151758 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151758 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151758 SCANS=22034 53.025803 0.316 77.025757 0.248 80.036697 0.318 85.028214 0.264 92.01281 0.271 93.044662 0.275 97.028305 0.363 104.036545 2.141 109.006638 0.326 115.054214 0.272 118.039497 0.382 120.036674 0.337 120.055412 1.026 122.039536 0.498 130.039902 1.16 131.04747 0.733 136.031815 0.874 140.049316 0.636 145.050766 0.435 147.066498 9.542 148.050827 0.314 148.074036 0.348 149.039581 0.439 149.707306 0.506 149.709839 1.002 149.71405 0.849 149.716278 0.675 149.718719 0.679 149.722733 0.656 149.725388 0.3 158.039749 0.838 158.058609 0.967 160.031754 0.445 161.082047 0.445 163.055313 0.608 165.044479 1.049 167.06041 0.516 171.047668 0.721 172.055649 0.392 172.074432 0.719 173.039825 1.159 173.082336 0.444 173.5168 0.356 173.518433 0.424 173.521164 0.466 173.524185 0.522 173.526932 0.455 173.528931 0.372 173.531952 0.266 176.050674 0.264 186.058594 1.064 187.04274 0.883 187.066483 0.385 188.050644 1.65 192.055847 0.333 193.0634 1.846 194.071396 2.002 195.055267 0.341 196.042969 1.337 197.050919 2.707 198.034927 0.906 199.042526 0.316 199.065674 0.373 200.051147 0.703 204.055527 0.673 212.038162 0.414 212.061996 1.431 213.045898 2.405 213.069839 1.596 214.053787 1.588 214.077469 0.794 215.061447 0.491 219.067108 0.659 220.050827 0.287 220.074509 0.552 221.082413 3.237 222.046036 0.802 222.067444 0.598 223.054047 0.335 224.038223 0.752 224.062119 4.697 225.046021 1.459 227.062134 1.65 234.091217 0.325 239.073044 2.041 240.056763 2.817 240.080887 1.648 241.064606 16.903999 241.085464 0.302 241.088806 0.893 242.072586 0.826 247.061768 0.639 248.069534 0.854 249.077042 2.363 249.113083 1.084 251.049149 5.543 252.056717 0.567 255.092209 0.566 262.085175 0.356 266.060486 0.897 267.067841 7.15 268.008423 0.346 268.075562 52.209 268.143646 0.409 269.083527 22.816 269.116364 0.27 277.109741 0.374 280.088501 0.35 281.083496 0.58 282.091217 0.536 297.036072 0.629 297.114807 100.0 297.155121 0.299 297.176147 0.392 297.194489 0.713 309.11438 0.264 339.125671 1.047 428.172638 0.369 490.11972 1.184 507.14502 6.768 END IONS BEGIN IONS TITLE=CCMSLIB00010151759 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151759 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151759 SCANS=22035 85.028214 0.264 97.028305 0.363 109.006638 0.326 120.055534 0.544 130.040054 0.285 147.066574 9.542 148.074051 0.339 149.039581 0.439 158.058746 0.967 161.082047 0.445 163.05545 0.608 172.074509 0.719 173.082336 0.444 173.518539 0.365 173.528961 0.372 200.051758 0.274 214.077805 0.412 221.08252 2.987 224.06221 1.318 225.046249 0.409 227.062302 1.65 239.072998 0.393 240.080643 1.495 241.064651 4.81 241.089035 0.821 242.073334 0.56 248.069366 0.854 249.077133 2.363 249.113144 1.084 251.049347 1.215 252.056412 0.567 255.092209 0.566 262.085175 0.356 267.067902 5.2 268.008423 0.346 268.075531 52.209 268.143646 0.409 269.083496 22.816 277.109741 0.374 280.088501 0.35 281.083496 0.58 282.091217 0.536 297.035675 0.629 297.114807 100.0 297.155121 0.299 297.176147 0.392 297.194489 0.713 309.11438 0.264 339.125671 1.047 428.172638 0.369 490.119385 1.184 507.14502 6.768 END IONS BEGIN IONS TITLE=CCMSLIB00010151760 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151760 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151760 SCANS=22036 85.028214 0.506 97.028305 0.694 109.006638 0.625 120.055534 1.041 130.040054 0.546 147.066589 18.277 148.074051 0.649 149.039581 0.841 158.058746 1.852 161.082047 0.853 163.05545 1.165 172.074509 1.377 173.082336 0.851 173.529343 0.658 200.051758 0.526 214.077805 0.79 221.08252 5.722 224.06221 2.525 225.046249 0.783 227.062302 3.161 239.072998 0.753 240.080643 2.863 241.064651 9.213 241.089035 1.573 242.073334 1.073 248.069366 1.636 249.077133 4.527 249.113144 2.076 251.049347 2.328 252.056412 1.086 255.092209 1.085 262.085175 0.682 267.067902 9.959 268.008423 0.664 268.075531 100.0 268.143646 0.784 269.083496 43.702 277.109741 0.717 280.088501 0.671 281.083496 1.111 282.091217 1.026 297.114838 31.827999 309.11438 0.507 END IONS BEGIN IONS TITLE=CCMSLIB00010151761 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151761 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151761 SCANS=22037 147.066391 0.626 173.528595 0.372 268.075775 1.886 269.083618 1.299 297.035675 0.629 297.114838 100.0 297.176147 0.392 297.194489 0.713 339.125671 1.047 490.119629 1.184 507.146027 1.954 END IONS BEGIN IONS TITLE=CCMSLIB00010151762 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151762 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151762 SCANS=22038 173.518539 1.409 297.114655 100.0 297.155121 1.155 428.172638 1.426 490.119019 3.331 507.144714 26.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010151763 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151763 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151763 SCANS=22039 46.968193 1.241 51.022934 2.469 52.691868 0.655 52.694901 0.634 53.038601 0.695 77.038536 5.967 79.054161 0.974 89.038567 0.296 91.054207 1.921 95.004471 2.856 95.049072 10.07 98.059814 0.787 105.03347 2.969 105.044685 1.503 107.004509 1.276 108.012291 8.174 108.080475 1.693 109.020142 0.402 115.054222 0.368 117.057022 0.9 118.064957 0.968 120.012337 2.424 121.020195 1.215 122.999329 0.747 125.014977 0.614 128.062012 1.709 129.069824 1.71 133.020126 1.115 140.106781 2.699 141.009995 1.144 141.069885 0.726 148.007065 0.304 149.015106 1.597 149.702759 0.417 149.705551 0.335 149.70874 0.707 149.711578 0.64 149.713715 0.54 149.715942 1.975 149.718399 0.576 149.721619 0.837 149.728577 0.544 152.062042 5.312 153.069839 1.112 154.077667 2.346 159.020401 2.797 165.065704 0.326 165.069946 37.077 166.077789 5.194 167.085602 5.018 169.064926 0.393 170.028244 0.351 171.035889 3.935 173.051575 9.299 173.514908 0.629 173.520935 0.313 173.523849 1.207 173.525955 1.115 173.527405 1.103 173.530258 0.944 173.533356 0.67 178.07785 7.503 179.085587 1.721 182.028168 0.318 183.035934 22.438999 184.043701 1.226 185.051529 3.354 194.028061 1.647 195.035904 4.081 196.043732 9.859 197.051514 9.961 198.059631 1.063 199.030884 0.487 201.046432 23.500999 202.077545 0.346 207.035934 0.593 212.038879 0.379 213.046631 1.758 215.062012 0.842 219.05072 0.281 219.057129 19.202 219.063583 0.295 224.062103 0.64 225.04657 1.985 225.069778 0.336 226.054306 0.301 226.077835 2.914 227.085632 0.652 228.093552 2.685 233.051498 0.453 239.085342 0.323 241.101273 0.493 252.093491 0.612 253.101303 0.316 257.051666 0.419 259.0672 5.457 260.075073 2.457 261.082886 3.545 262.090698 2.015 263.097961 1.053 270.059509 0.379 275.098755 21.292999 276.106354 0.999 277.079163 0.954 277.114441 2.541 279.093597 33.612 281.051819 0.392 283.067444 0.663 303.073212 0.709 303.077057 0.482 303.086304 1.297 303.093567 100.0 303.109711 0.474 303.113708 0.604 304.096924 0.324 318.104095 0.674 320.119965 54.113998 320.164673 0.643 321.10376 0.446 346.135498 5.483 360.152252 0.857 386.166412 1.051 400.182587 0.633 402.197998 2.517 403.158325 0.994 427.193573 1.013 459.218536 3.076 474.242615 30.068001 474.321625 0.699 END IONS BEGIN IONS TITLE=CCMSLIB00010151764 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151764 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151764 SCANS=22040 52.691868 0.921 52.694901 0.893 98.059814 1.107 108.080475 2.383 117.057022 1.266 118.064957 1.362 140.106781 3.798 173.514908 0.885 173.522675 1.464 173.527405 1.552 173.530258 1.329 173.533356 0.943 185.051422 2.359 201.045975 0.919 215.062012 1.185 219.057251 5.904 262.090607 2.836 263.097961 1.482 275.098877 18.077 276.106354 1.406 277.079163 1.343 277.114655 3.577 279.093781 24.326 303.093689 100.0 318.104095 0.948 320.119995 59.115002 320.164673 0.905 346.135803 5.791 360.152252 1.206 386.166412 1.48 400.182587 0.891 402.197998 3.542 403.158325 1.399 427.193573 1.426 459.218536 4.33 474.242615 42.317001 474.321625 0.983 END IONS BEGIN IONS TITLE=CCMSLIB00010151765 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151765 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151765 SCANS=22041 98.059814 1.107 108.080475 2.383 118.064781 1.194 140.106705 3.798 173.514908 0.885 173.529465 1.024 185.051422 2.359 201.045975 0.919 215.062241 1.078 219.057251 5.904 262.090851 2.836 263.097839 1.155 275.098877 18.077 277.079163 1.343 277.11496 3.577 279.093811 24.326 303.09375 100.0 320.120178 21.502001 346.135773 5.791 386.167816 1.48 427.194519 1.136 END IONS BEGIN IONS TITLE=CCMSLIB00010151766 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151766 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151766 SCANS=22042 52.691868 2.177 52.694901 2.109 173.522675 3.46 173.533356 2.229 303.093475 2.507 320.119781 11.771 402.198395 2.485 459.218903 10.231 474.242615 100.0 474.321625 2.324 END IONS BEGIN IONS TITLE=CCMSLIB00010151767 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151767 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151767 SCANS=22043 117.057022 1.925 118.065109 2.07 140.106857 5.063 173.527405 2.359 173.530869 2.019 185.051437 1.824 215.061813 1.801 262.090363 3.823 263.098053 2.252 275.098846 20.120001 276.106354 2.137 277.114075 3.029 279.093689 14.914 303.093567 100.0 318.104095 1.441 320.119934 89.849998 320.164673 1.375 346.135834 7.437 360.152252 1.832 386.164856 2.056 400.182587 1.354 402.197876 5.384 403.158325 2.127 427.192841 2.167 459.218048 4.604 END IONS BEGIN IONS TITLE=CCMSLIB00010151768 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151768 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151768 SCANS=22044 98.059814 1.107 108.080475 2.383 118.064781 1.194 140.106705 3.798 173.514908 0.885 185.051422 2.359 201.045975 0.919 215.062241 1.078 219.057266 5.904 262.090851 2.836 263.097839 1.155 275.098816 18.077 277.079163 1.343 277.11496 3.577 279.093842 24.326 303.09375 100.0 320.120148 21.502001 346.135773 5.791 386.167816 1.48 427.194519 1.136 END IONS BEGIN IONS TITLE=CCMSLIB00010151769 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151769 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151769 SCANS=22045 52.691868 2.177 52.694901 2.109 173.522675 3.46 303.093475 2.507 320.119781 11.771 402.198395 2.485 459.218903 10.231 474.242401 100.0 474.321625 2.324 END IONS BEGIN IONS TITLE=CCMSLIB00010151770 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151770 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151770 SCANS=22046 117.057022 1.925 118.065109 2.07 140.106857 5.063 173.527405 2.359 185.051437 1.824 215.061813 1.801 262.090363 3.823 263.098053 2.252 275.098755 20.120001 276.106354 2.137 277.114075 3.029 279.093658 14.914 303.093445 100.0 318.104095 1.441 320.119843 89.849998 320.164673 1.375 346.135834 7.437 360.152252 1.832 386.164856 2.056 400.182587 1.354 402.197723 5.384 403.158325 2.127 427.192841 2.167 459.218048 4.604 END IONS BEGIN IONS TITLE=CCMSLIB00010151771 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151771 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151771 SCANS=22047 42.03397 0.977 44.049561 0.385 45.514584 0.115 45.909245 0.523 45.91188 0.766 50.015114 0.785 51.022942 15.689 52.018257 0.117 52.030746 0.111 53.038589 2.079 54.033855 0.111 55.017857 0.108 56.049519 0.478 58.058285 0.257 58.065151 54.682999 58.071918 0.487 63.022911 1.042 65.038567 0.482 66.046371 0.093 67.041595 0.275 71.072952 0.346 72.080795 0.329 74.015053 0.796 75.022881 0.938 76.030693 0.552 77.038521 26.212999 77.040733 0.396 78.033791 0.241 78.046356 1.236 79.054184 5.861 80.049446 0.189 81.033447 0.104 84.080788 1.36 86.015091 0.119 86.096382 23.511 86.10125 0.376 87.022919 0.9 89.038544 1.094 90.046417 0.165 91.041634 0.144 91.054153 1.006 95.049088 27.59 95.051849 0.362 96.044296 0.215 98.015099 0.456 99.022903 0.301 100.030731 0.214 101.038544 0.923 102.046341 2.797 103.050049 0.167 103.054169 34.238998 103.058197 0.288 104.049408 0.621 105.044678 4.808 106.060822 0.22 106.065086 45.959999 106.068352 0.546 106.070435 0.175 110.015114 0.217 111.022942 0.816 113.038567 0.283 115.054199 2.669 116.062126 0.125 117.069855 1.182 118.065132 2.119 119.049103 1.668 119.072891 0.23 119.999443 0.196 122.015099 0.846 123.022903 0.482 125.038551 0.417 126.046371 5.443 127.041641 0.145 127.054214 17.014999 127.056374 0.156 128.049469 3.351 128.062027 0.224 129.044678 1.462 129.057358 0.239 129.069855 0.22 130.057693 0.186 130.06012 0.564 130.065125 100.0 130.070862 0.849 130.074234 0.19 131.999466 0.215 134.015121 0.402 135.022949 0.627 136.018173 0.161 137.038574 0.19 138.046371 0.109 139.054245 0.706 140.049561 0.397 142.06517 1.775 144.080902 1.227 145.064789 20.521 145.07608 0.58 146.015106 0.762 146.060074 1.115 147.022934 0.412 148.030701 0.182 149.038635 0.19 149.708328 0.177 149.713699 0.255 149.716049 0.71 149.718643 0.099 149.72345 0.213 150.046417 0.647 151.05426 0.166 152.0495 1.089 152.06218 0.143 153.057327 2.808 154.053497 0.139 154.055618 0.143 154.058044 0.493 154.062439 0.693 154.065109 74.723 154.072525 0.541 154.07457 0.123 154.079605 0.242 155.060364 9.33 155.999344 0.157 156.080826 0.504 157.007339 0.296 157.076065 0.222 158.015137 0.36 158.096603 0.218 159.022919 0.284 161.038635 0.546 162.033951 0.11 162.046585 0.214 163.054321 0.632 164.04953 1.166 165.044769 0.17 165.05748 0.134 166.065399 0.183 167.06105 0.282 167.073303 0.133 168.068451 0.104 168.080551 0.294 169.052338 0.653 169.065018 0.219 169.076233 0.685 170.015244 0.296 170.060242 2.34 171.023026 0.303 171.055435 0.406 172.030884 0.182 172.075897 0.17 173.038788 0.119 173.071365 0.225 173.520432 0.283 173.523773 0.368 173.5271 0.391 174.046585 0.551 175.041748 0.227 175.054535 0.141 176.049561 0.113 176.062042 0.216 177.057358 0.246 178.052795 0.287 178.065308 1.553 179.060577 3.248 180.044632 0.251 180.055771 0.692 180.081497 0.697 181.076111 0.359 182.052643 0.44 182.060196 55.563999 182.069733 0.385 183.022659 0.11 183.055588 0.711 183.091843 0.135 184.075958 0.313 185.038727 1.416 185.071518 0.342 186.033951 0.166 186.04657 0.602 187.04184 0.103 187.054367 2.872 188.049545 0.606 188.06221 0.298 189.057404 0.237 189.069992 0.857 190.065262 0.602 191.060532 0.869 191.072952 0.19 192.068344 0.919 193.064987 0.1 194.060532 0.391 195.09169 0.522 197.071182 2.044 198.046494 0.384 198.054947 0.539 199.054504 0.588 200.06221 1.297 201.057251 0.353 201.070038 0.463 202.065338 0.195 202.077927 0.241 203.073212 0.159 204.081268 0.116 207.055618 2.072 208.075943 0.317 209.038788 0.146 210.03389 0.093 211.054459 1.007 212.049713 0.741 212.06221 0.463 213.057602 0.193 213.066147 4.51 213.070068 2.1 214.065369 1.73 214.078018 0.107 215.060638 0.136 215.073318 0.191 215.085663 0.16 216.080948 0.23 217.064957 0.202 217.089005 0.216 219.080856 0.237 220.030975 0.192 220.076248 0.092 221.038879 0.214 222.046692 0.661 223.041885 0.124 223.050262 0.402 223.054565 0.297 223.087509 0.258 224.049667 0.194 224.062363 2.86 224.070847 0.143 225.052765 0.129 225.057877 1.956 225.066101 32.660999 225.070129 0.417 226.065414 1.232 226.078003 1.309 227.060318 0.111 227.073212 3.271 228.068573 0.145 228.081039 1.889 229.076355 0.448 229.08902 0.269 230.096771 0.254 231.091949 0.136 234.034134 0.125 235.054306 0.148 237.066284 1.03 249.066177 5.472 249.09639 0.204 250.073959 1.239 251.08136 0.732 254.096024 0.657 255.096771 0.308 256.099792 2.463 267.092896 0.431 268.099823 1.52 269.107788 11.676 270.115692 1.118 271.123474 3.627 276.089783 1.235 279.092743 0.47 281.107025 0.551 282.115356 0.58 284.09494 0.356 285.102875 0.446 285.138794 0.288 294.102875 0.714 295.123047 1.272 296.12207 0.464 296.126678 1.022 297.102509 5.307 297.139435 2.137 299.118195 3.097 308.093994 0.273 310.098175 0.719 312.150299 0.349 314.129059 4.123 322.097656 0.582 323.076843 0.201 323.082214 0.33 323.117523 0.414 324.113647 1.241 325.096527 2.228 325.13446 1.188 326.093292 0.371 326.129852 0.233 327.10022 0.556 338.091156 0.248 340.107941 2.833 342.123718 11.308 350.128021 0.511 351.112274 0.935 368.138794 1.229 413.069794 0.221 413.197388 36.738998 END IONS BEGIN IONS TITLE=CCMSLIB00010151772 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151772 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151772 SCANS=22048 42.03397 1.787 44.049561 0.705 45.909245 0.957 45.91188 1.4 56.049519 0.875 58.058285 0.47 58.065151 100.0 58.071918 0.891 71.072952 0.632 72.080795 0.602 79.054337 0.592 84.080788 2.486 86.096382 42.995998 86.10125 0.688 95.049164 0.538 104.049423 0.574 106.065125 16.549999 118.065132 3.875 119.072891 0.42 130.065201 51.805 142.06517 3.245 144.080902 2.245 145.07608 1.06 146.060318 0.635 154.06517 22.653 154.080002 0.442 155.060394 2.119 156.080826 0.922 157.076065 0.406 158.096603 0.398 167.06105 0.516 168.080551 0.537 169.052277 1.194 169.076233 1.252 170.060364 3.132 171.055435 0.743 173.071365 0.412 173.520432 0.517 173.528015 0.715 178.065155 0.451 179.060669 0.865 180.081497 1.274 182.060242 39.48 183.055573 1.3 184.076065 0.573 185.071518 0.626 194.060562 0.714 195.09169 0.954 197.071213 3.739 198.054642 0.608 207.055634 1.424 208.075943 0.579 213.066147 8.248 223.050262 0.734 223.087509 0.472 225.066147 21.309 237.066284 1.884 249.066177 10.006 249.09639 0.374 250.073959 2.266 251.08136 1.338 254.096024 1.201 255.096771 0.563 256.099792 4.505 267.092896 0.788 268.099823 2.779 269.107788 21.351 270.115692 2.045 271.123474 6.633 276.089783 2.258 279.092743 0.859 281.107025 1.007 282.115356 1.061 284.09494 0.652 285.102875 0.816 285.138794 0.528 294.102875 1.305 295.123047 2.326 296.12207 0.849 296.126678 1.869 297.102509 9.705 297.139435 3.908 299.118195 5.664 308.093994 0.5 310.098175 1.315 312.150299 0.638 314.129059 7.539 322.097656 1.064 323.076843 0.367 323.082214 0.603 323.117523 0.757 324.113647 2.27 325.096527 4.074 325.13446 2.173 326.093292 0.679 326.129852 0.425 327.10022 1.018 338.091156 0.454 340.107941 5.181 342.123718 20.677999 350.128021 0.934 351.112274 1.71 368.138794 2.248 413.069794 0.405 413.197388 67.184998 END IONS BEGIN IONS TITLE=CCMSLIB00010151773 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151773 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151773 SCANS=22049 42.033955 1.787 44.049564 0.705 56.049534 0.875 58.06517 100.0 58.07193 0.891 71.072952 0.632 72.080727 0.494 79.054337 0.592 84.080803 1.627 86.096413 35.834 86.101265 0.581 95.049164 0.538 104.049423 0.574 106.06514 16.51 118.065163 3.875 119.072891 0.42 130.065231 44.243 142.065155 3.245 144.080841 1.778 145.076172 1.06 146.060318 0.635 154.06517 22.653 154.080002 0.442 155.060394 2.119 156.080704 0.922 157.076065 0.406 158.096603 0.398 167.06105 0.516 168.080551 0.537 169.052277 1.194 169.076233 1.252 170.060364 3.132 171.055435 0.743 173.528702 0.604 178.065155 0.451 179.060669 0.865 180.081497 1.274 182.060272 39.48 183.055588 1.3 184.076065 0.573 185.071518 0.626 194.060562 0.714 195.09169 0.954 197.071106 3.739 198.054642 0.608 207.05574 1.424 208.075943 0.579 213.066299 1.612 223.05043 0.734 223.087509 0.472 225.066269 10.681 237.066284 1.884 249.066223 9.995 250.073959 2.266 251.08078 0.531 254.096024 1.201 255.096771 0.563 256.099701 4.505 267.092896 0.788 268.099823 2.779 269.107819 21.351 270.115631 2.045 271.123413 6.633 276.089935 1.921 279.092743 0.859 281.107025 1.007 282.115356 1.061 284.09494 0.652 285.102875 0.816 285.138794 0.528 294.102875 1.305 295.12323 2.326 296.126678 1.869 297.102631 9.705 297.139618 3.802 299.118011 3.03 308.093994 0.5 310.097748 1.315 314.12912 2.044 322.098053 1.064 323.082214 0.603 324.11377 1.408 325.096313 1.608 325.134277 0.91 326.093292 0.679 327.100861 0.715 338.091156 0.454 340.107971 1.97 342.123505 1.291 351.112488 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010151774 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151774 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151774 SCANS=22050 45.909245 1.425 45.91188 2.084 58.064808 11.908 86.095985 7.841 106.064651 0.937 130.064621 1.769 173.527435 1.065 213.066116 0.661 225.064926 0.826 342.123718 16.583 368.138519 1.239 413.069794 0.602 413.197388 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151775 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151775 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151775 SCANS=22051 42.033989 1.246 44.049553 0.535 56.0495 0.646 58.058285 0.545 58.065163 100.0 58.071903 0.776 72.080849 0.698 84.08078 2.884 86.096405 49.868 86.101234 0.798 106.065132 19.195 118.065079 2.959 130.065201 60.084999 142.065231 1.169 144.080948 2.604 145.075867 0.485 154.065231 3.883 156.080978 0.897 170.060349 2.34 173.071365 0.477 173.520432 0.6 182.060226 32.327 183.055557 1.314 197.071487 1.756 207.055389 0.687 213.066116 9.566 223.049927 0.452 225.066116 24.716 237.066269 2.07 249.066132 11.606 249.09639 0.433 250.073975 1.898 251.081589 1.552 256.10022 1.067 269.107635 6.761 270.115875 1.01 271.123566 5.755 276.089661 2.619 295.122559 0.984 296.12207 0.984 297.102386 8.986 297.139252 4.533 299.118286 6.57 310.099548 0.472 312.150299 0.74 314.129028 8.744 322.096588 0.438 323.076843 0.426 323.117523 0.878 324.113556 2.633 325.096619 4.726 325.134552 2.52 326.129852 0.493 327.099792 1.18 340.10791 6.009 342.123718 23.983999 350.128021 1.084 351.112213 1.983 368.138885 2.607 413.196838 1.405 END IONS BEGIN IONS TITLE=CCMSLIB00010151776 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151776 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151776 SCANS=22052 42.033955 1.787 44.049564 0.705 56.049534 0.875 58.065178 100.0 58.07193 0.891 71.072952 0.632 72.080727 0.494 79.054337 0.592 84.080803 1.627 86.09642 35.834 86.101265 0.581 95.049164 0.538 104.049423 0.574 106.06514 16.51 118.065163 3.875 119.072891 0.42 130.065231 44.243 142.065155 3.245 144.080841 1.778 145.076172 1.06 146.060318 0.635 154.06517 22.653 154.080002 0.442 155.060394 2.119 156.080704 0.922 157.076065 0.406 158.096603 0.398 167.06105 0.516 168.080551 0.537 169.052277 1.194 169.076233 1.252 170.060364 3.132 171.055435 0.743 173.52829 0.604 178.065155 0.451 179.060669 0.865 180.081497 1.274 182.060272 39.48 183.055588 1.3 184.076065 0.573 185.071518 0.626 194.060562 0.714 195.09169 0.954 197.071106 3.739 198.054642 0.608 207.05574 1.424 208.075943 0.579 213.066299 1.612 223.05043 0.734 223.087509 0.472 225.066269 10.681 237.066284 1.884 249.066223 9.995 250.073959 2.266 251.08078 0.531 254.096024 1.201 255.096771 0.563 256.099701 4.505 267.092896 0.788 268.099823 2.779 269.107819 21.351 270.115631 2.045 271.123413 6.633 276.089935 1.921 279.092743 0.859 281.107025 1.007 282.115356 1.061 284.09494 0.652 285.102875 0.816 285.138794 0.528 294.102875 1.305 295.12323 2.326 296.126678 1.869 297.102631 9.705 297.139618 3.802 299.118011 3.03 308.093994 0.5 310.097748 1.315 314.12912 2.044 322.098053 1.064 323.082214 0.603 324.11377 1.408 325.096313 1.608 325.134277 0.91 326.093292 0.679 327.100861 0.715 338.091156 0.454 340.107971 1.97 342.123505 1.291 351.112488 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010151777 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151777 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151777 SCANS=22053 45.909245 1.425 45.91188 2.084 58.064808 11.908 86.095985 7.841 106.064651 0.937 130.064621 1.769 213.066116 0.661 225.064926 0.826 342.123657 16.583 368.138519 1.239 413.069794 0.602 413.197357 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151778 PEPMASS=413.197 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=MCE-DRUG NAME=bisindolylmaleimide i [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) INCHIAUX=QMGUOJYZJKLOLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151778 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151778 SCANS=22054 42.033989 1.246 44.049553 0.535 56.0495 0.646 58.058285 0.545 58.06517 100.0 58.071903 0.776 72.080849 0.698 84.08078 2.884 86.096413 49.868 86.101234 0.798 106.065132 19.195 118.065079 2.959 130.065201 60.084999 142.065231 1.169 144.080948 2.604 145.075867 0.485 154.065231 3.883 156.080978 0.897 170.060349 2.34 173.071365 0.477 173.520432 0.6 182.060226 32.327 183.055557 1.314 197.071487 1.756 207.055389 0.687 213.066116 9.566 223.049927 0.452 225.066116 24.716 237.066269 2.07 249.066132 11.606 249.09639 0.433 250.073975 1.898 251.081589 1.552 256.10022 1.067 269.107635 6.761 270.115875 1.01 271.123566 5.755 276.089661 2.619 295.122559 0.984 296.12207 0.984 297.102386 8.986 297.139252 4.533 299.118286 6.57 310.099548 0.472 312.150299 0.74 314.129028 8.744 322.096588 0.438 323.076843 0.426 323.117523 0.878 324.113556 2.633 325.096619 4.726 325.134552 2.52 326.129852 0.493 327.099792 1.18 340.10791 6.009 342.123749 23.983999 350.128021 1.084 351.112213 1.983 368.138885 2.607 413.196838 1.405 END IONS BEGIN IONS TITLE=CCMSLIB00010151779 PEPMASS=446.171 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=MCE-DRUG NAME=LY2584702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2ncnc3c2cn[nH]3)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151779 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151779 SCANS=22055 53.038536 0.948 55.017803 1.121 56.049507 1.987 56.964809 0.965 57.013481 1.33 58.064842 6.244 64.018135 30.839001 65.013451 0.909 65.038536 1.288 66.021217 1.112 66.033775 1.443 67.029037 1.574 67.053955 4.437 75.004013 1.549 75.022842 2.838 77.013298 1.274 78.033752 1.51 79.041634 0.884 79.054077 1.807 81.013542 0.916 82.064705 6.351 86.096321 1.998 91.054184 1.504 92.024246 1.427 93.044632 1.9 94.040009 0.875 96.044304 2.954 99.00396 1.096 101.038467 0.923 107.029106 4.515 108.036896 3.579 119.035156 25.649 119.049072 3.376 120.042961 1.108 121.044724 1.047 121.050545 6.159 128.049423 3.284 129.044632 3.516 131.029144 1.599 132.043854 2.526 134.039963 1.841 135.047806 1.952 137.045776 3.202 147.047913 1.166 147.066467 1.721 148.055649 23.066 148.0616 87.139 148.064392 1.458 148.075272 2.09 149.019699 4.05 149.063446 33.476002 149.069092 1.037 149.714111 4.012 149.716782 5.055 151.035309 4.802 158.039993 2.575 159.065964 2.44 161.068909 2.567 162.077042 4.845 172.055756 1.304 173.082169 3.139 173.518768 2.507 173.522949 3.551 173.527115 3.008 173.531006 2.305 174.034897 1.461 174.07724 13.727 177.032257 4.217 184.036835 5.064 185.081635 3.481 189.032043 3.614 190.027359 5.007 196.036774 1.133 198.052307 12.597 200.092728 10.812 202.108597 9.643 203.035416 3.142 204.043259 0.974 214.076859 2.558 216.043106 7.882 217.051086 2.406 218.05864 8.606 220.037003 0.829 230.058807 1.515 240.043213 0.968 241.057449 1.333 243.054153 1.505 244.062088 1.361 245.069611 9.655 246.995178 4.118 247.99736 3.092 252.086792 17.006001 257.06955 12.716 258.077332 1.106 265.005493 3.947 265.09491 3.742 266.008209 3.823 267.053986 3.696 268.06192 3.667 269.069946 3.843 271.085022 5.081 280.062103 2.253 281.069733 3.892 282.077484 6.845 283.08548 19.049 284.092804 2.213 285.101105 17.367001 294.077637 0.94 295.085358 13.769 296.093292 5.207 297.101257 5.254 299.116486 2.696 305.095184 2.831 308.000793 2.27 309.100525 3.072 311.116699 100.0 325.102295 2.212 403.128326 3.602 446.171326 77.044998 END IONS BEGIN IONS TITLE=CCMSLIB00010151780 PEPMASS=446.171 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=MCE-DRUG NAME=LY2584702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2ncnc3c2cn[nH]3)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151780 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151780 SCANS=22056 56.049507 1.987 58.064842 6.244 67.053818 4.437 82.064705 6.351 86.096321 1.998 121.050453 6.159 132.043854 2.526 148.061295 50.382999 148.075272 2.09 149.063248 17.688999 159.065964 2.44 161.068909 2.567 162.077042 4.845 173.082169 3.139 173.518768 2.507 173.527771 3.008 173.531006 2.305 174.07724 13.727 177.03241 2.21 185.081635 3.481 198.052216 12.597 200.092728 10.812 202.108597 9.643 203.035553 3.142 214.076859 2.558 216.043137 5.059 218.05864 8.606 245.069626 9.655 246.995178 4.118 247.99736 3.092 252.086792 17.006001 257.06958 12.716 265.005493 3.947 265.09491 3.742 266.008209 3.823 269.070129 3.843 271.085022 5.081 282.077515 6.845 283.085602 15.918 284.092804 2.213 285.101135 17.367001 295.08548 6.223 296.093384 5.207 297.101257 5.254 299.116486 2.696 305.095184 2.831 308.000793 2.27 309.100403 3.072 311.11676 100.0 325.102295 2.212 403.128326 3.602 446.171326 77.044998 END IONS BEGIN IONS TITLE=CCMSLIB00010151781 PEPMASS=446.171 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=MCE-DRUG NAME=LY2584702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2ncnc3c2cn[nH]3)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151781 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151781 SCANS=22057 56.049507 1.987 58.064835 6.244 67.053818 4.437 82.064705 6.351 86.096321 1.998 121.050453 6.159 132.043854 2.526 148.061295 50.382999 148.075272 2.09 149.063248 17.688999 159.065964 2.44 161.068909 2.567 162.077042 4.845 173.082169 3.139 173.527771 3.008 173.531006 2.305 174.07724 13.727 177.03241 2.21 185.081635 3.481 198.052216 12.597 200.092728 10.812 202.108597 9.643 203.035553 3.142 214.076859 2.558 216.043137 5.059 218.05864 8.606 245.069626 9.655 246.995178 4.118 247.99736 3.092 252.086792 17.006001 257.06958 12.716 265.005493 3.947 265.09491 3.742 266.008209 3.823 269.070129 3.843 271.085022 5.081 282.077515 6.845 283.085602 15.918 284.092804 2.213 285.101135 17.367001 295.08548 6.223 296.093384 5.207 297.101257 5.254 299.116486 2.696 305.095184 2.831 309.100403 3.072 311.11676 100.0 325.102295 2.212 403.128326 3.602 446.169525 2.207 END IONS BEGIN IONS TITLE=CCMSLIB00010151782 PEPMASS=446.171 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=MCE-DRUG NAME=LY2584702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2ncnc3c2cn[nH]3)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151782 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151782 SCANS=22058 58.06485 7.005 173.518768 3.253 308.000793 2.947 446.171387 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151783 PEPMASS=446.171 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=MCE-DRUG NAME=LY2584702 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2ncnc3c2cn[nH]3)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151783 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151783 SCANS=22059 58.064823 6.654 67.053719 3.021 82.064629 6.768 121.050461 6.563 132.043854 2.692 148.061264 53.692001 149.063232 18.851 159.065903 2.6 161.068909 2.736 162.077271 5.164 173.082108 3.345 173.527771 3.206 174.077194 14.629 177.03241 2.355 185.081512 3.71 198.052185 13.424 200.092636 11.523 202.108521 10.276 203.035263 3.349 214.076859 2.726 216.04306 4.201 218.058548 9.171 245.069565 9.747 246.99556 3.949 247.997711 3.192 252.086761 18.122999 257.06955 11.746 265.005554 3.989 265.095245 3.224 266.008148 4.074 269.070129 4.095 271.085175 5.286 282.077209 6.427 283.08551 16.802999 285.101227 17.955 295.085358 6.632 296.093048 5.549 297.101471 5.071 299.116119 2.685 305.094421 3.017 309.099945 3.147 311.116699 100.0 403.130219 3.377 446.167633 2.095 END IONS BEGIN IONS TITLE=CCMSLIB00010151784 PEPMASS=449.23 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=MCE-DRUG NAME=Gepotidacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1 INCHIAUX=PZFAZQUREQIODZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151784 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151784 SCANS=22060 41.038643 0.086 42.033836 0.072 43.017887 0.673 44.049477 0.083 49.912834 0.44 49.915836 0.3 50.015144 0.062 50.514229 0.044 50.51635 0.043 51.022953 2.068 52.030827 0.026 53.002113 0.061 53.038597 1.258 54.033829 0.199 55.017799 0.167 55.054169 0.768 56.049446 0.198 63.022892 0.028 64.018143 0.549 65.038544 14.598 65.041458 0.08 67.054108 0.398 68.013016 0.261 68.049355 1.338 70.065048 0.746 76.018234 0.02 77.038559 1.965 78.033775 0.031 78.046379 0.558 79.017761 0.027 79.054115 0.958 80.049347 1.488 80.061996 0.064 81.03347 0.099 81.044662 0.725 81.057167 0.144 81.069733 0.228 82.028687 0.168 82.065025 0.125 83.049026 0.298 84.080727 0.753 91.028999 0.396 91.054176 3.58 91.056824 0.064 92.049438 0.798 93.04467 0.03 93.057281 0.059 93.069809 2.044 94.065033 0.505 95.049088 7.179 95.051941 0.082 95.085442 0.34 96.044327 0.039 96.080711 0.746 98.096397 0.828 102.046265 0.019 103.054153 0.766 104.049423 0.133 105.033478 0.02 105.042648 0.023 105.044678 1.03 105.057205 0.189 105.069824 0.513 106.052567 0.077 106.065041 0.074 107.049141 0.027 107.072929 0.224 108.055435 0.019 109.039635 0.034 110.059982 4.295 113.107529 0.127 117.057137 0.035 118.039917 3.663 118.041977 0.036 118.044922 0.031 118.065056 0.226 119.023964 1.125 119.060326 0.568 119.072891 0.059 120.044418 0.601 120.055534 0.06 120.080727 1.795 121.064751 0.322 122.096428 8.883 122.098473 0.025 122.105392 0.093 122.112411 0.073 122.117035 0.058 129.044739 0.156 130.039917 0.049 130.065048 0.147 131.047806 0.033 132.055557 0.046 133.052185 0.238 135.042938 0.026 136.050461 1.668 138.054947 4.865 138.057526 0.043 138.065338 0.088 139.123154 0.397 145.063583 0.021 146.034882 0.179 146.060074 0.04 146.071243 1.005 147.055237 0.05 148.023499 0.061 148.039764 0.2 148.047699 0.643 148.054138 0.446 148.062439 0.073 148.068497 0.256 148.075668 100.0 148.078293 0.063 148.082474 0.243 148.086914 1.47 148.090759 0.035 148.09761 0.783 148.103409 0.728 148.11145 0.274 148.119263 0.16 148.126984 0.082 148.135651 0.07 149.079208 0.135 149.711273 0.02 149.713287 0.054 149.715469 0.098 149.718491 0.066 150.091446 0.114 156.055527 0.098 159.04274 0.023 163.087799 0.045 164.037354 0.029 164.045456 4.699 164.053558 0.033 165.102493 0.226 166.086655 0.425 172.050858 0.925 173.521866 0.077 173.524811 0.078 174.066315 3.288 174.070831 0.023 176.046204 0.109 177.102493 1.757 189.102524 0.279 191.117783 0.061 200.045959 0.237 202.017349 0.131 202.026031 0.103 202.046997 0.031 202.049911 0.073 202.052353 0.08 202.061356 19.018999 202.072235 0.088 202.075409 0.021 202.097 0.104 202.105988 0.153 202.118591 0.052 203.064087 0.045 216.934174 0.043 217.134155 0.319 231.06163 0.042 231.088226 1.101 242.092361 0.141 257.103607 0.085 283.119934 0.189 285.107574 0.035 285.135223 2.019 293.103546 0.053 311.112732 0.06 332.976837 0.052 349.12973 0.298 432.20401 0.043 449.081207 0.129 449.115723 0.104 449.229431 19.722 449.376282 0.124 450.232758 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010151785 PEPMASS=449.23 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=MCE-DRUG NAME=Gepotidacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1 INCHIAUX=PZFAZQUREQIODZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151785 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151785 SCANS=22061 42.033745 0.053 43.017769 0.091 44.049477 0.083 49.912834 0.44 49.915836 0.3 50.513962 0.044 50.51635 0.043 51.022846 0.098 53.002064 0.061 53.038502 0.136 55.017662 0.129 55.054142 0.768 56.049431 0.198 65.038483 1.939 65.042397 0.051 67.054054 0.398 68.012894 0.105 68.049324 1.338 70.065048 0.746 77.038696 0.258 79.054054 0.958 80.049309 1.488 81.057129 0.144 81.069672 0.228 82.065025 0.125 83.048897 0.186 84.080727 0.753 91.054123 1.385 92.049438 0.539 93.069748 1.913 94.065025 0.505 95.048988 1.05 95.085434 0.34 96.080711 0.746 98.096397 0.828 103.054092 0.53 105.044449 0.184 105.057091 0.067 105.069824 0.513 106.064972 0.074 107.07296 0.224 110.059921 2.36 113.107529 0.127 118.03965 0.053 118.06501 0.162 119.060432 0.059 120.044426 0.51 120.080711 1.795 121.064735 0.322 122.096458 8.883 122.105392 0.093 122.112411 0.073 122.117035 0.058 130.065002 0.147 133.052139 0.159 138.054947 4.865 138.065338 0.088 139.123154 0.397 146.071289 0.336 148.023499 0.061 148.039764 0.2 148.047699 0.643 148.054092 0.446 148.075684 100.0 148.086929 1.47 148.09761 0.783 148.103409 0.728 148.11145 0.274 148.119263 0.16 148.126984 0.082 148.135651 0.07 149.079208 0.135 149.718719 0.066 150.091446 0.114 163.087799 0.045 164.04567 1.282 165.102493 0.226 166.086655 0.425 172.050888 0.925 173.520798 0.067 173.522125 0.077 174.066483 3.288 176.046204 0.109 177.102493 1.757 189.102524 0.279 191.117783 0.061 200.045959 0.237 202.017349 0.131 202.026031 0.103 202.061493 19.018999 202.097 0.104 202.105988 0.153 202.118591 0.052 203.064087 0.045 216.934174 0.043 217.134155 0.319 231.06163 0.042 231.088348 1.101 242.092361 0.141 257.103607 0.085 283.119934 0.189 285.107574 0.035 285.135284 2.019 293.103546 0.053 311.112732 0.06 332.976837 0.052 349.12973 0.298 432.20401 0.043 449.081207 0.129 449.115723 0.104 449.229431 19.722 449.376282 0.124 450.232758 0.064 END IONS BEGIN IONS TITLE=CCMSLIB00010151786 PEPMASS=449.23 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=MCE-DRUG NAME=Gepotidacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1 INCHIAUX=PZFAZQUREQIODZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151786 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151786 SCANS=22062 42.033745 0.064 43.017769 0.109 44.049366 0.099 50.51635 0.051 51.022846 0.118 53.002064 0.073 53.038502 0.163 55.017662 0.155 55.05407 0.924 56.049335 0.238 65.038414 2.331 65.042397 0.062 67.054008 0.479 68.012894 0.126 68.049232 1.609 70.064903 0.872 77.038521 0.31 79.053986 1.151 80.049225 1.789 81.057129 0.173 81.069595 0.275 82.064857 0.151 83.048897 0.224 84.080521 0.547 91.054047 1.664 92.049324 0.648 93.069679 2.299 94.064926 0.607 95.048943 1.262 95.085335 0.408 96.080559 0.897 98.09623 0.882 103.054054 0.637 105.044449 0.221 105.057091 0.08 105.06974 0.617 106.064972 0.089 107.072838 0.27 110.059875 2.837 118.03965 0.064 118.06501 0.195 119.060432 0.071 120.044365 0.613 120.080635 2.157 121.064682 0.387 122.096321 7.251 122.105392 0.111 122.112411 0.088 122.117111 0.067 130.065002 0.177 133.052139 0.191 138.054901 5.848 138.065338 0.106 139.123123 0.1 146.071289 0.404 148.047623 0.546 148.075592 100.0 148.086929 1.767 148.097382 0.941 148.103271 0.875 148.111328 0.329 148.119034 0.169 148.127533 0.099 149.079117 0.147 150.09108 0.081 164.045624 1.541 166.086624 0.511 172.050873 1.111 173.521118 0.075 174.066452 3.952 176.046036 0.131 177.102905 0.124 189.102509 0.261 200.046021 0.124 202.017349 0.157 202.026047 0.124 202.061523 22.798 202.096909 0.125 202.106125 0.172 203.064087 0.054 217.134415 0.13 231.088455 0.417 285.135712 0.084 293.103546 0.064 349.130249 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00010151787 PEPMASS=449.23 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=MCE-DRUG NAME=Gepotidacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1 INCHIAUX=PZFAZQUREQIODZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151787 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151787 SCANS=22063 49.912834 2.117 49.915836 1.444 122.096382 2.275 139.123032 0.439 148.047714 0.634 148.053726 0.477 148.075668 100.0 148.097961 0.535 148.103363 0.725 148.111145 0.245 149.718719 0.317 150.09137 0.362 165.10231 1.088 173.522934 0.373 177.102386 8.448 189.102524 0.749 202.061417 2.829 217.133682 0.395 231.089005 0.261 283.119843 0.908 285.107574 0.168 285.135193 8.883 332.976837 0.251 449.081207 0.621 449.115723 0.502 449.229431 94.847 449.376282 0.594 450.232758 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010151788 PEPMASS=449.23 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=MCE-DRUG NAME=Gepotidacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1 INCHIAUX=PZFAZQUREQIODZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151788 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151788 SCANS=22064 44.049652 0.053 50.513962 0.044 55.054337 0.294 56.049583 0.125 65.038887 0.346 67.054199 0.115 68.04953 0.608 70.065186 0.746 77.039406 0.064 79.054298 0.284 80.049538 0.535 81.069862 0.097 82.065208 0.113 84.080856 0.753 91.054504 0.279 92.049942 0.123 93.069977 0.538 94.065231 0.252 95.049263 0.16 95.085617 0.189 96.080864 0.744 98.096542 0.828 103.054298 0.109 105.070007 0.239 107.073311 0.079 110.060196 0.391 113.107529 0.127 120.044693 0.124 120.080917 0.657 121.065002 0.06 122.09655 8.883 122.116959 0.058 138.05513 1.054 139.123184 0.397 148.023499 0.061 148.039764 0.2 148.047745 0.643 148.054169 0.446 148.07576 100.0 148.097839 0.623 148.103546 0.721 148.111649 0.252 148.119476 0.16 148.126389 0.074 148.135651 0.07 149.079285 0.135 150.091721 0.114 163.087799 0.045 164.045807 0.412 165.102692 0.2 166.0867 0.209 172.050919 0.379 173.520798 0.067 174.066757 0.327 176.046494 0.06 177.102661 0.983 189.102524 0.279 191.117783 0.061 200.045944 0.237 202.017334 0.127 202.026031 0.098 202.061478 19.018999 202.097092 0.098 202.10585 0.153 202.118591 0.052 216.934174 0.043 217.134186 0.319 231.06163 0.042 231.088287 1.101 242.092361 0.141 257.103607 0.085 283.120056 0.132 285.135345 2.019 311.112732 0.06 349.129608 0.298 432.20401 0.043 449.229919 0.297 END IONS BEGIN IONS TITLE=CCMSLIB00010151789 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151789 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151789 SCANS=22065 41.026043 0.083 41.038681 1.093 42.03392 4.784 50.015129 0.149 50.524967 0.225 51.022961 3.84 52.018188 0.188 53.038624 28.509001 54.03389 0.882 55.017891 4.097 55.029102 0.11 55.054295 0.116 56.049507 0.173 63.022915 0.486 64.018135 0.196 65.025917 0.097 65.038612 2.464 66.033836 0.475 67.017876 0.07 67.041649 0.688 68.049461 3.465 70.065086 1.95 77.038574 0.591 78.033836 11.798 78.036507 0.115 79.041687 0.726 79.054245 0.562 80.046753 0.236 80.049454 53.911999 80.051743 0.754 80.053841 0.096 81.057281 0.136 82.06498 0.311 89.038597 1.808 90.033829 0.242 90.046478 0.164 91.041641 0.161 91.054214 1.376 92.036873 0.336 92.04953 1.541 93.044769 3.053 93.05735 0.273 94.028786 0.175 94.052612 0.466 95.049133 0.491 95.060341 2.461 96.044365 14.376 96.047318 0.166 96.068069 0.057 103.029106 0.193 103.054245 0.455 104.0495 1.685 105.044754 0.892 105.057381 0.089 106.028786 0.298 106.065125 1.788 107.056213 0.094 107.060349 14.59 107.063675 0.114 108.044373 11.14 108.048737 0.067 108.068207 1.286 110.060043 2.757 111.055359 0.123 113.038498 0.078 114.033821 0.163 115.041565 0.084 115.054253 0.102 116.04953 2.07 117.044716 0.114 117.057343 1.808 118.052605 2.457 118.065094 0.763 119.060364 1.157 120.044434 0.094 120.055649 2.459 121.039688 2.817 121.076103 0.181 122.023758 0.278 122.060143 0.18 123.055244 3.369 124.039391 0.69 128.049606 0.19 129.044815 0.237 129.057358 0.149 130.052719 0.131 130.065201 1.886 131.057556 0.067 131.060455 4.456 131.072937 1.226 132.055664 0.066 132.068237 2.837 132.080551 0.205 133.039658 2.235 133.075989 10.218 133.078354 0.104 134.060089 2.116 134.071198 0.182 135.055344 2.441 136.075836 0.076 140.034286 0.179 140.049591 0.18 141.057419 0.1 142.052658 0.648 142.06517 0.166 143.060394 0.858 144.044525 0.083 144.055878 0.12 144.068298 1.557 144.080795 0.115 145.07605 0.572 145.088699 0.103 146.047684 0.217 146.060211 0.104 146.071396 0.154 146.084091 0.083 146.096512 0.152 147.055298 0.483 147.079163 0.1 147.091629 0.226 148.050629 0.165 148.086914 16.719 148.093903 0.138 149.070953 0.152 149.701843 0.06 149.70929 0.107 149.716339 0.226 149.723663 0.12 151.050125 0.138 154.065201 0.117 155.060501 0.725 156.068237 1.607 156.080765 0.064 157.063644 0.079 157.076065 2.648 158.060074 0.118 158.071411 0.155 158.084 0.061 159.055252 0.475 159.067993 0.227 159.079193 0.214 159.091751 1.992 160.063293 1.444 160.075974 0.094 160.087112 0.159 161.070984 8.414 162.066238 0.219 167.060562 0.103 168.06842 0.228 169.06369 0.083 170.071594 0.112 171.05571 0.062 172.087143 0.92 173.071106 0.603 173.095093 0.189 173.520798 0.219 173.524887 0.237 173.531067 0.208 174.09137 0.079 174.102737 8.723 175.087173 0.267 177.066086 0.266 182.071533 0.093 183.079239 0.134 184.063446 0.462 184.087143 2.372 185.071106 5.197 185.094818 0.145 187.073959 0.1 200.082367 0.081 202.052979 0.449 202.062073 0.347 202.073959 0.062 202.083115 0.302 202.086563 0.613 202.088959 0.457 202.09758 100.0 202.106476 0.435 202.108826 0.661 202.111862 0.149 202.115189 0.154 202.11792 0.071 202.132095 0.408 202.142181 0.53 202.155014 0.198 203.101578 0.135 204.113205 0.129 481.128845 1.381 END IONS BEGIN IONS TITLE=CCMSLIB00010151790 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151790 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151790 SCANS=22066 50.525463 0.24 53.03846 0.57 55.017696 0.734 68.049225 0.862 70.064903 1.003 78.03376 0.248 80.04921 6.692 82.064651 0.224 91.05397 0.462 95.060204 0.667 96.044144 3.587 105.044701 0.163 106.064842 0.367 107.060158 7.173 108.044151 4.009 110.05983 1.075 116.049438 0.34 117.057251 0.489 118.05249 0.292 118.064972 0.505 119.060204 0.804 120.055565 1.358 121.039536 0.76 123.055099 2.343 130.065109 0.73 131.060379 1.002 131.072861 1.468 132.068054 0.824 132.080185 0.198 133.039398 0.825 133.075867 7.904 134.059875 0.807 134.070877 0.175 135.055267 0.814 143.060242 0.6 144.068207 0.444 145.07576 0.23 146.096512 0.191 147.055191 0.318 147.091431 0.19 148.086823 11.154 151.050125 0.181 156.068039 0.485 157.075989 2.437 159.054977 0.303 159.067902 0.205 159.091736 1.392 160.063248 0.443 161.070938 6.529 162.065979 0.154 172.08725 0.659 173.070984 0.378 173.095261 0.186 173.520432 0.288 173.524811 0.312 173.531067 0.274 174.102753 5.334 175.08786 0.157 177.066193 0.153 184.087158 1.962 185.071091 3.771 202.052979 0.59 202.062073 0.456 202.097549 100.0 202.132095 0.537 202.142181 0.698 202.155014 0.26 203.101974 0.177 204.113205 0.169 481.128845 1.817 END IONS BEGIN IONS TITLE=CCMSLIB00010151791 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151791 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151791 SCANS=22067 53.03846 2.025 55.017696 2.607 68.049225 3.063 70.064903 3.564 78.03376 0.881 80.04921 23.778 82.064651 0.796 91.05397 1.643 95.060204 2.368 96.044144 12.743 105.044701 0.579 106.064842 1.305 107.060158 25.486 108.044151 14.245 110.05983 3.821 116.049438 1.206 117.057251 1.738 118.05249 1.039 118.064972 1.795 119.060204 2.857 120.055565 4.824 121.039536 2.701 123.055099 8.324 130.065109 2.595 131.060379 3.56 131.072861 5.217 132.068054 2.929 132.080185 0.704 133.039398 2.93 133.075867 28.084 134.059875 2.869 134.070877 0.623 135.055267 2.894 143.060242 2.13 144.068207 1.579 145.07576 0.816 146.096512 0.677 147.055191 1.131 147.091431 0.676 148.086823 39.630001 151.050125 0.645 156.068039 1.724 157.075989 8.658 159.054977 1.075 159.067902 0.728 159.091736 4.946 160.063248 1.574 161.070938 23.195999 162.065979 0.548 172.08725 2.342 173.070984 1.345 173.095261 0.66 173.524811 1.11 173.531601 0.703 174.102753 18.951 175.08786 0.559 177.066193 0.543 184.087158 6.97 185.071091 13.397 202.097672 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151792 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151792 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151792 SCANS=22068 50.525478 0.231 173.520432 0.292 173.53183 0.188 202.053192 0.599 202.09758 100.0 202.132034 0.354 202.142395 0.707 203.101974 0.18 204.113205 0.171 481.128632 1.842 END IONS BEGIN IONS TITLE=CCMSLIB00010151793 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151793 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151793 SCANS=22069 50.525452 0.24 148.086349 0.159 173.530151 0.274 202.052765 0.584 202.062073 0.456 202.097488 100.0 202.132126 0.537 202.141937 0.627 202.155014 0.26 481.130249 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010151794 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151794 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151794 SCANS=22070 53.03846 2.025 55.017696 2.607 68.049225 3.063 70.064903 3.564 78.03376 0.881 80.049225 23.778 82.064651 0.796 91.05397 1.643 95.060204 2.368 96.044151 12.743 105.044701 0.579 106.064842 1.305 107.060165 25.486 108.044174 14.245 110.05983 3.821 116.049438 1.206 117.057251 1.738 118.05249 1.039 118.064972 1.795 119.060204 2.857 120.055565 4.824 121.039536 2.701 123.055107 8.324 130.065109 2.595 131.060379 3.56 131.072861 5.217 132.068054 2.929 132.080185 0.704 133.039398 2.93 133.075882 28.084 134.059875 2.869 134.070877 0.623 135.055267 2.894 143.060242 2.13 144.068207 1.579 145.07576 0.816 146.096512 0.677 147.055191 1.131 147.091431 0.676 148.086853 39.630001 151.050125 0.645 156.068039 1.724 157.076004 8.658 159.054977 1.075 159.067902 0.728 159.091736 4.946 160.063248 1.574 161.070938 23.195999 162.065979 0.548 172.08725 2.342 173.070984 1.345 173.095261 0.66 173.524811 1.11 174.102753 18.951 175.08786 0.559 177.066193 0.543 184.087158 6.97 185.071091 13.397 202.097687 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151795 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151795 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151795 SCANS=22071 50.525478 0.231 173.53183 0.188 202.053192 0.599 202.097565 100.0 202.132034 0.354 202.142395 0.707 203.101974 0.18 204.113205 0.171 481.128632 1.842 END IONS BEGIN IONS TITLE=CCMSLIB00010151796 PEPMASS=481.127 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=MCE-DRUG NAME=1307245-86-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151796 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151796 SCANS=22072 50.525452 0.24 148.086349 0.159 173.530151 0.274 202.052765 0.584 202.062073 0.456 202.097473 100.0 202.132126 0.537 202.141937 0.627 202.155014 0.26 481.130249 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010151797 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151797 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151797 SCANS=22073 41.038639 0.06 42.033993 0.349 50.01516 0.124 50.674969 0.189 50.677895 0.151 51.022968 1.752 52.018257 0.104 52.0308 0.258 53.038654 0.068 55.270744 0.099 55.522732 0.08 56.049511 0.093 58.061237 0.554 58.065029 100.0 58.068954 2.084 58.071472 0.955 58.07465 0.251 60.124832 0.136 62.520527 0.061 63.022945 0.083 65.038574 1.688 66.024399 0.063 66.033806 0.319 66.277046 0.138 67.041626 0.211 75.022942 0.077 76.018242 0.076 76.030716 0.055 77.026009 0.092 77.038536 0.512 78.033798 9.43 78.036018 0.153 79.029068 0.102 79.041626 0.612 80.049461 0.334 81.033524 0.061 89.038574 0.103 90.033806 0.498 91.041626 0.55 92.03688 0.156 92.049484 2.833 93.044693 0.609 93.05732 0.073 94.052567 0.224 95.04911 0.584 96.04435 10.749 96.047493 0.139 102.033798 0.257 103.02903 0.154 103.041611 0.94 104.036919 0.078 104.049423 0.25 105.044708 0.359 107.036545 0.062 110.060081 0.937 115.054199 0.125 116.036957 0.193 116.049454 0.21 117.044708 0.33 118.052528 2.573 119.04776 0.06 119.060387 0.11 120.044365 0.549 120.055542 0.055 121.039604 0.174 127.041458 0.081 128.036972 0.1 129.044693 1.508 130.039963 0.829 130.052551 0.382 131.060379 0.499 132.055603 0.08 133.039749 0.065 135.055237 0.084 140.049454 0.807 141.044678 0.181 142.052551 0.212 143.047806 0.602 143.060379 0.54 144.055649 0.577 145.039719 0.061 145.050949 0.093 145.063492 0.107 147.055283 0.3 149.698151 0.061 149.702454 0.115 149.709854 0.164 149.713654 0.201 149.716278 0.581 149.718231 0.15 149.720352 0.158 149.725235 0.149 149.73288 0.06 151.041641 0.205 152.04953 0.101 153.044724 0.184 153.057327 0.142 154.052582 0.141 155.060349 0.142 156.068298 0.1 159.055298 0.066 161.071167 0.201 165.044647 0.066 166.052673 0.082 167.060455 1.444 168.05571 0.36 168.068314 1.068 169.063583 0.219 169.076126 0.985 170.060089 0.185 170.071396 0.598 173.517303 0.148 173.52153 0.278 173.524307 0.287 173.526382 0.282 173.529205 0.268 177.044891 0.168 178.052704 0.571 179.048111 0.057 179.060501 0.894 180.055786 0.188 180.068375 0.1 181.063599 0.309 182.071472 0.088 185.07103 0.226 192.05574 0.054 192.068375 0.071 193.063583 0.706 194.071365 4.588 195.055389 0.264 195.066711 0.154 195.079224 1.011 196.075531 0.063 196.087067 0.132 204.055786 1.352 205.06366 0.749 206.071503 0.344 207.066727 0.106 207.079285 0.089 208.031265 0.12 208.087296 0.075 219.066757 0.257 220.074615 2.61 221.066132 0.139 221.069809 0.314 221.072327 0.305 221.082397 44.818001 221.088882 0.082 221.092438 0.186 221.095184 0.314 221.098801 0.109 222.066437 0.313 222.077423 0.278 222.080292 0.222 222.08371 0.068 222.09024 42.143002 222.10051 0.189 222.103104 0.284 222.106781 0.092 222.110001 0.059 223.074295 0.306 224.082108 0.237 231.066666 0.162 232.074585 0.554 233.058701 0.145 233.082489 0.75 234.090347 3.525 235.098114 0.276 237.113892 0.077 238.097824 0.111 248.069458 0.142 248.082138 0.115 249.062134 0.126 249.065231 0.109 249.077332 20.125 249.092484 0.146 250.069794 0.133 250.073105 0.136 250.079178 0.177 250.085114 27.246 250.100555 0.183 263.09317 0.591 264.084198 0.198 264.087585 0.138 264.1008 32.471001 264.113861 0.156 264.117493 0.226 265.042023 0.417 265.063354 0.063 265.082397 0.086 265.087067 0.198 265.091888 0.471 265.095551 0.402 265.102386 0.943 265.108643 65.332001 265.121979 0.347 265.125336 0.477 265.130035 0.157 265.134552 0.067 265.139923 0.077 265.160187 0.309 265.176086 0.447 266.11203 0.097 269.059326 0.064 284.046448 0.252 299.069916 0.592 300.077728 7.549 301.085846 0.062 392.126709 0.166 456.089294 9.954 541.141663 7.828 END IONS BEGIN IONS TITLE=CCMSLIB00010151798 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151798 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151798 SCANS=22074 42.033993 0.349 50.674969 0.189 50.677895 0.151 58.061237 0.554 58.065029 100.0 58.068954 2.084 58.071472 0.955 58.07465 0.251 60.124832 0.136 65.03849 0.131 92.049545 0.295 110.060066 0.506 149.719406 0.152 161.071167 0.201 173.517303 0.148 173.521255 0.278 173.529205 0.268 208.031265 0.12 221.082748 2.174 222.090469 1.227 234.090622 1.163 235.097794 0.259 249.077484 9.653 250.085236 4.802 263.093384 0.591 264.100952 20.528999 265.042023 0.417 265.108704 65.120003 265.160187 0.309 265.176086 0.447 299.069946 0.592 300.077728 7.549 392.126373 0.166 456.089294 9.954 541.141663 7.828 END IONS BEGIN IONS TITLE=CCMSLIB00010151799 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151799 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151799 SCANS=22075 42.034004 0.501 58.065151 100.0 58.068394 0.251 58.070518 1.068 58.073845 0.36 65.03849 0.188 92.049545 0.424 110.060066 0.727 161.071167 0.288 173.529846 0.315 208.031265 0.173 221.082748 3.124 222.090469 1.763 234.090622 1.671 235.097794 0.372 249.077484 13.868 250.085236 6.898 263.093384 0.849 264.101013 29.493 265.042023 0.599 265.108734 93.553001 265.160187 0.444 265.176086 0.642 299.069946 0.851 300.078003 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010151800 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151800 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151800 SCANS=22076 42.033974 0.165 50.674969 0.189 50.677895 0.151 58.061253 0.554 58.064995 100.0 58.068417 2.084 58.071758 0.955 58.075634 0.205 173.528687 0.268 264.100861 8.468 265.108704 19.43 300.077728 7.549 392.126373 0.166 456.089355 9.954 541.141541 0.997 END IONS BEGIN IONS TITLE=CCMSLIB00010151801 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151801 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151801 SCANS=22077 58.061211 0.787 58.064911 100.0 58.070148 2.63 58.073689 0.504 60.124832 0.349 149.719406 0.391 173.517303 0.382 173.521255 0.714 264.100525 2.634 265.108551 5.641 300.077576 4.8 456.089203 17.676001 541.141663 20.131001 END IONS BEGIN IONS TITLE=CCMSLIB00010151802 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151802 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151802 SCANS=22078 42.034004 0.501 58.065178 100.0 58.070518 1.068 58.072006 0.908 58.073845 0.36 65.03849 0.188 92.049545 0.424 110.060066 0.727 161.071167 0.288 173.529282 0.315 208.031265 0.173 221.082809 3.124 222.090469 1.763 234.090622 1.671 235.097794 0.372 249.077499 13.868 250.085266 6.898 263.093384 0.849 264.101013 29.493 265.042023 0.599 265.108734 93.553001 265.160187 0.444 265.176086 0.642 299.069946 0.851 300.078003 0.345 END IONS BEGIN IONS TITLE=CCMSLIB00010151803 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151803 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151803 SCANS=22079 42.033974 0.165 50.674969 0.189 50.677895 0.151 58.061253 0.554 58.06501 100.0 58.068424 2.084 58.070171 1.959 58.071758 0.955 58.073719 0.436 58.075634 0.205 173.529251 0.251 264.100891 8.468 265.108704 19.43 300.077728 7.549 392.126373 0.166 456.089294 9.954 541.141357 0.997 END IONS BEGIN IONS TITLE=CCMSLIB00010151804 PEPMASS=541.142 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=MCE-DRUG NAME=Pilaralisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151804 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151804 SCANS=22080 58.061211 0.787 58.064907 100.0 58.068478 2.171 58.070148 2.63 58.071747 0.933 58.073689 0.504 60.124832 0.349 149.719406 0.391 173.521255 0.714 264.100525 2.634 265.108521 5.641 300.077484 4.8 456.08905 17.676001 541.141602 20.131001 END IONS BEGIN IONS TITLE=CCMSLIB00010151805 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151805 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151805 SCANS=22081 46.968132 1.232 51.022896 1.95 52.69178 0.596 52.694935 0.779 53.03857 0.423 75.772408 0.229 77.03846 4.536 79.0541 0.871 82.064842 0.517 91.054123 1.654 95.00441 2.036 95.049026 6.556 105.033356 2.594 105.044594 1.123 107.004402 0.972 108.012215 6.851 108.080261 1.512 109.019989 0.401 110.059631 0.48 115.054169 0.223 117.056953 0.684 118.064842 0.989 120.01223 1.746 121.020081 0.939 122.999336 0.578 124.075424 0.492 125.014977 0.573 126.022697 0.297 128.061935 1.517 129.069733 1.306 133.020096 0.626 140.106766 3.25 141.009933 0.891 141.069748 0.351 147.035675 0.296 149.014938 1.549 149.703079 0.315 149.709488 0.46 149.712494 0.56 149.713852 0.489 149.715958 1.523 149.7229 0.531 149.726288 0.369 149.73082 0.357 152.06189 4.586 153.069702 0.983 154.077515 2.044 159.020325 2.218 165.069763 32.950001 165.072876 0.622 166.077591 3.87 167.085434 4.084 171.035751 3.476 173.051422 8.055 173.517136 0.526 173.522278 0.817 173.52417 0.933 173.527267 0.885 173.53067 0.715 173.534302 0.461 177.069962 0.26 178.077652 6.736 179.085403 1.288 182.028076 0.288 183.035797 18.323999 183.112076 0.47 184.043564 1.184 185.051315 2.735 194.027802 1.457 194.072647 0.391 195.035706 3.093 196.043488 8.049 197.051346 8.033 198.059067 0.909 199.030777 0.245 201.046234 18.795 202.077377 0.379 207.035812 0.562 212.038208 0.276 213.04631 1.672 215.062698 0.808 215.085831 0.224 219.056915 16.507 222.04631 0.229 224.062012 0.665 225.04631 1.759 225.069855 0.292 226.077698 2.136 227.085419 0.499 228.093338 3.582 233.051422 0.282 239.085602 0.337 241.101059 0.356 243.057037 0.371 245.051407 0.244 252.093155 0.468 253.100876 0.281 257.051483 0.759 259.066986 5.305 260.07489 2.221 261.082581 3.655 262.090363 2.128 263.098236 1.18 275.09848 20.542 276.10611 1.384 277.078522 0.522 277.114136 2.55 279.075317 0.28 279.093323 34.237 281.051544 0.405 283.067383 0.632 303.012451 0.58 303.066956 0.232 303.072968 0.607 303.09314 100.0 303.109436 0.493 303.113617 0.784 303.119263 0.264 304.097015 0.236 318.104492 0.829 320.119629 56.932999 321.103333 0.523 346.135101 5.433 360.150818 1.121 386.166473 1.505 400.182159 0.547 402.197418 3.618 403.156403 1.185 427.193695 1.144 459.218933 3.245 474.242493 35.644001 END IONS BEGIN IONS TITLE=CCMSLIB00010151806 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151806 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151806 SCANS=22082 52.69178 0.762 52.694935 0.996 82.064842 0.661 108.080261 1.933 110.059631 0.613 117.056953 0.874 118.064842 1.264 124.075424 0.629 140.106766 4.156 173.517136 0.673 173.527222 1.132 173.53067 0.914 173.534302 0.59 183.112076 0.601 185.051132 2.133 201.046143 0.668 215.062698 1.033 219.056702 3.856 262.090363 2.632 263.098236 1.508 275.098541 17.924 276.10611 1.77 277.078888 0.668 277.114349 3.261 279.093292 23.841999 303.012451 0.741 303.093201 100.0 318.104492 1.059 320.11969 61.181999 346.135254 5.279 360.150818 1.434 386.166473 1.924 400.182159 0.699 402.197418 4.625 403.156403 1.515 427.193695 1.463 459.218933 4.149 474.242493 45.571999 END IONS BEGIN IONS TITLE=CCMSLIB00010151807 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151807 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151807 SCANS=22083 82.064842 0.661 108.080261 1.933 110.059631 0.613 117.056671 0.874 118.06456 1.131 124.07502 0.629 140.106583 4.156 173.531433 0.8 173.533981 0.59 185.051117 2.133 201.046143 0.668 215.062347 0.938 219.056702 3.856 262.090118 2.359 263.098175 1.366 275.09848 17.924 277.078888 0.668 277.114197 3.261 279.093262 23.841999 303.012451 0.741 303.09314 100.0 318.105225 0.615 320.119629 23.391001 346.135254 5.279 386.166901 1.47 402.196686 0.944 427.19397 1.463 END IONS BEGIN IONS TITLE=CCMSLIB00010151808 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151808 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151808 SCANS=22084 52.69178 1.671 52.694935 2.186 173.517136 1.476 173.529999 2.006 173.534637 1.284 275.09903 1.326 303.093353 1.896 320.119476 8.027 402.19693 2.325 459.219269 9.103 474.242493 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151809 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151809 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151809 SCANS=22085 117.057327 1.079 118.065102 2.022 124.075836 0.998 140.10704 4.759 173.527222 1.81 183.112076 0.961 185.051178 1.614 215.063019 1.652 262.090576 4.21 263.098267 2.412 275.098663 17.475 276.10611 2.83 277.114655 2.336 279.093445 11.613 303.093323 100.0 318.104065 1.695 320.11972 97.855003 346.135254 8.215 360.150818 2.293 386.166138 3.077 400.182159 1.118 402.197662 7.398 403.156403 2.423 427.19339 2.205 459.218506 5.609 END IONS BEGIN IONS TITLE=CCMSLIB00010151810 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151810 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151810 SCANS=22086 82.064842 0.661 108.080261 1.933 110.059631 0.613 117.056671 0.874 118.06456 1.131 124.07502 0.629 140.106659 4.156 173.533981 0.59 185.051117 2.133 201.046143 0.668 215.062347 0.938 219.056702 3.856 262.090118 2.359 263.098175 1.366 275.098419 17.924 277.078888 0.668 277.114014 3.261 279.093262 23.841999 303.012451 0.741 303.09314 100.0 318.105225 0.615 320.119629 23.391001 346.134949 5.279 386.166901 1.47 402.196686 0.944 427.19397 1.463 END IONS BEGIN IONS TITLE=CCMSLIB00010151811 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151811 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151811 SCANS=22087 52.69178 1.671 52.694935 2.186 173.529999 2.006 275.09903 1.326 303.093353 1.896 320.119476 8.027 402.19693 2.325 459.219238 9.103 474.242432 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151812 PEPMASS=474.243 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=MCE-DRUG NAME="[[4-[[(Triphenylphosphonio)acetyl]amino]-2,2,6,6-tetramethylpiperidino]oxy]radical" [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O] INCHI=InChI=1S/C29H34N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23H,20-22H2,1-4H3/p+1 INCHIAUX=OVDPLBMWAOKARA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151812 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151812 SCANS=22088 117.057327 1.079 118.065102 2.022 124.075836 0.998 140.10704 4.759 173.52774 1.81 183.112076 0.961 185.051178 1.614 215.063019 1.652 262.090576 4.21 263.098267 2.412 275.098633 17.475 276.10611 2.83 277.114655 2.336 279.093445 11.613 303.093262 100.0 318.104065 1.695 320.11969 97.855003 346.135223 8.215 360.150818 2.293 386.166138 3.077 400.182159 1.118 402.197662 7.398 403.156403 2.423 427.19339 2.205 459.218506 5.609 END IONS BEGIN IONS TITLE=CCMSLIB00010151813 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151813 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151813 SCANS=22089 40.030846 0.059 41.026066 0.094 41.038643 0.111 42.033844 1.517 44.016159 0.143 44.018593 0.214 44.049545 0.061 44.979404 0.472 45.987217 0.086 46.995876 0.346 50.015141 1.102 50.972122 0.105 51.020237 0.046 51.022949 23.302 51.025181 0.072 51.476013 0.129 52.018185 0.153 52.030785 0.101 53.038597 1.749 54.010078 0.065 54.033783 0.696 54.046432 0.205 55.017895 0.074 56.964764 15.186 56.968037 0.153 58.987862 0.304 59.977356 1.674 60.481274 2.643 61.007317 0.13 61.010532 0.127 61.97485 0.045 62.01511 1.307 62.989895 11.699 63.022926 8.103 63.9977 9.925 64.030739 1.969 65.001152 0.045 65.02597 0.082 65.038551 5.391 65.040565 0.076 66.033775 0.1 66.046364 3.216 67.017601 0.509 67.04158 0.144 67.054131 0.351 67.992981 4.294 68.012856 1.519 68.049507 0.053 68.98259 3.276 69.486488 8.702 69.488716 0.082 69.990448 0.042 70.488579 0.057 70.980377 0.059 74.015076 0.303 74.975288 1.643 75.022903 0.479 76.030724 0.438 76.998192 23.594 77.000404 0.301 77.003204 0.297 77.005959 0.27 77.008339 0.156 77.038528 19.455999 77.041122 0.212 77.499725 0.3 77.987854 2.544 78.000259 0.106 78.013359 0.115 78.033783 0.504 78.046341 0.379 78.486687 0.091 78.491737 9.952 78.493851 0.144 78.991531 0.047 79.021149 4.851 79.04158 0.151 79.054092 2.224 79.493919 0.047 79.501038 0.048 80.024399 0.079 80.049393 1.516 80.994484 0.108 81.033463 0.073 81.057251 0.113 81.069763 0.354 86.000381 0.047 86.003448 40.860001 86.005966 0.508 86.009018 0.73 86.012787 0.607 86.015419 0.354 86.019119 0.142 86.504868 0.884 86.993141 0.437 87.005577 0.199 87.022903 0.098 87.491386 0.077 87.497017 2.446 87.929001 0.343 88.50621 0.343 89.038521 25.972 89.04097 0.403 89.043564 0.062 89.97905 0.073 89.999702 0.182 90.046356 20.003 90.04911 0.207 90.482994 0.785 91.041565 0.072 91.054176 4.817 91.057487 0.047 91.976555 0.14 92.049408 1.796 92.062004 0.068 93.051849 0.039 93.057259 20.976999 93.06002 0.255 93.063705 0.041 93.069786 3.966 94.04129 0.986 94.065048 4.046 95.008743 8.807 95.011635 0.072 95.015068 0.108 95.044479 0.051 95.049088 19.099001 95.052155 0.302 95.05481 0.046 95.510216 0.244 96.010925 0.045 96.044334 0.367 96.502289 0.105 96.530785 0.055 97.511459 0.825 97.99482 0.852 98.984146 0.176 99.48806 7.729 99.495476 0.113 99.499458 0.102 99.98954 0.327 100.981674 0.255 101.038681 0.041 102.046371 2.084 102.952469 0.212 103.049515 0.132 103.051994 0.117 103.054169 49.782001 103.057449 0.577 103.060921 0.307 103.066261 0.235 103.069878 0.161 104.013939 0.166 104.049416 2.829 104.062126 0.053 105.044685 3.178 105.047028 0.047 105.057228 1.774 105.069702 2.44 106.064995 0.923 106.516724 0.159 106.999832 7.89 107.007545 0.136 107.049042 0.226 107.501122 0.402 107.989456 0.452 108.044411 0.173 108.056854 0.043 108.49334 18.709999 108.501106 0.293 108.50663 0.229 108.510498 0.172 108.99472 0.751 109.052177 0.253 109.06472 3.186 109.987 0.165 110.059952 0.469 110.996124 0.192 111.044006 0.136 113.03862 0.078 114.046494 0.075 115.054161 7.405 115.056229 0.086 115.06321 0.094 115.985634 0.228 116.005074 53.209 116.013412 0.976 116.020073 0.63 116.024139 0.456 116.029915 0.193 116.049423 0.535 116.062027 0.531 116.506348 3.074 116.994286 0.126 117.007111 0.241 117.048218 0.043 117.052338 0.29 117.057243 51.981998 117.061028 0.712 117.064636 0.178 117.067902 0.088 117.498634 8.39 117.506981 0.154 117.999878 0.35 118.065086 7.504 118.068504 0.114 118.507828 0.196 118.947365 0.05 119.049149 0.066 119.072929 3.554 120.00132 0.497 120.044518 0.106 120.060181 0.117 120.066879 0.048 120.069817 0.077 120.072838 0.048 120.075607 0.468 120.080711 100.0 120.084694 0.936 120.088615 0.471 120.093178 0.095 120.096565 0.346 120.100639 0.245 121.064713 0.695 123.012756 0.114 125.010384 16.669001 125.031654 0.136 125.511719 0.843 126.504005 0.189 127.513084 3.549 128.014221 0.231 128.049438 0.288 129.006653 0.36 129.044739 0.063 129.490067 0.202 130.065109 2.753 131.049057 1.114 131.060547 0.085 131.072876 2.118 132.080704 2.135 133.05217 3.277 133.064621 0.58 134.060059 0.432 136.039276 0.246 136.518433 0.331 137.001694 0.666 138.495148 1.335 139.021194 0.112 143.060562 0.123 146.006866 3.685 146.060242 0.307 146.508057 0.373 147.067749 0.22 148.075653 2.096 149.71579 0.092 149.717896 0.043 157.514755 0.199 159.043884 0.118 173.523849 0.093 176.02446 0.164 176.034668 0.621 176.041962 0.447 176.070816 89.542999 176.099548 0.557 176.106857 0.682 176.117569 0.234 176.126862 0.145 END IONS BEGIN IONS TITLE=CCMSLIB00010151814 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151814 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151814 SCANS=22090 42.03376 1.25 44.016159 0.16 44.018593 0.239 46.994862 0.106 46.99712 0.137 51.022873 0.213 53.038502 0.477 54.033688 0.777 56.964638 6.756 56.968037 0.171 58.987953 0.22 60.481281 0.313 61.010445 0.142 62.98975 1.203 63.997574 3.86 65.03846 0.679 66.046257 0.112 67.017601 0.568 67.041489 0.118 67.054008 0.323 67.99292 1.478 68.012856 1.697 68.982513 0.589 69.486374 2.679 74.975121 0.732 76.99807 18.118999 77.003204 0.331 77.005959 0.302 77.008339 0.174 77.038391 1.235 77.49958 0.335 77.987717 0.765 78.000168 0.118 78.046265 0.2 78.486687 0.102 78.491623 6.688 79.021011 2.625 79.054008 2.484 80.024399 0.088 80.049278 0.953 81.06958 0.149 86.003349 42.764999 86.009094 0.815 86.012787 0.678 86.015419 0.395 86.019119 0.158 86.504707 0.987 86.992943 0.114 87.005501 0.222 87.491386 0.086 87.49691 2.09 88.506149 0.383 89.038406 0.355 89.97905 0.082 89.999641 0.204 90.046219 0.349 90.483009 0.876 91.054047 3.415 91.976677 0.143 92.049255 0.72 93.057121 3.417 93.069679 2.829 94.064919 2.536 95.008652 9.836 95.015068 0.12 95.048943 5.856 95.510094 0.273 96.502213 0.117 97.511391 0.922 97.99482 0.951 98.984039 0.196 99.488022 8.631 99.495476 0.126 99.499458 0.113 99.989418 0.365 100.981598 0.261 102.046288 0.494 103.05407 19.271 103.061325 0.343 103.066528 0.263 103.069878 0.18 104.01384 0.186 104.049301 1.679 105.044594 1.186 105.05719 1.981 105.069702 2.724 106.064941 1.031 106.516708 0.177 106.999832 8.812 107.007545 0.152 107.04895 0.154 107.501122 0.449 107.989365 0.505 108.044479 0.104 108.493301 20.895 108.501106 0.327 108.50663 0.256 108.510498 0.192 108.994583 0.839 109.052132 0.115 109.064568 0.71 109.986938 0.184 110.05983 0.483 110.996124 0.215 115.054092 6.509 115.06321 0.105 115.985634 0.254 116.005074 59.423 116.013412 1.09 116.020073 0.703 116.024139 0.51 116.029915 0.216 116.061928 0.19 116.506348 3.433 116.994286 0.14 117.007111 0.269 117.057182 10.486 117.065613 0.16 117.498619 9.37 117.506981 0.172 117.999878 0.39 118.064995 2.503 118.507828 0.219 119.072845 1.671 120.001312 0.555 120.060181 0.131 120.080643 31.427999 120.089264 0.526 120.096382 0.386 120.100639 0.274 121.064636 0.543 123.012756 0.127 125.010384 18.615999 125.031654 0.152 125.511719 0.941 126.504005 0.211 127.513084 3.963 128.014221 0.258 129.006653 0.402 129.490067 0.225 130.065109 3.075 131.049057 1.244 131.060547 0.095 131.072876 2.366 132.080704 2.385 133.05217 3.659 133.064621 0.648 134.060059 0.483 136.039276 0.275 136.518433 0.37 137.001694 0.744 138.495148 1.491 139.021194 0.125 143.060562 0.137 146.006866 4.116 146.060242 0.342 146.508057 0.417 147.067749 0.246 148.075653 2.341 149.715485 0.103 157.514755 0.222 159.043884 0.132 173.523758 0.104 176.02446 0.184 176.034668 0.694 176.041962 0.499 176.070816 100.0 176.099548 0.622 176.106857 0.762 176.117569 0.261 176.126862 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010151815 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151815 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151815 SCANS=22091 42.033775 2.923 46.994862 0.248 46.99712 0.32 51.022873 0.498 53.038494 1.116 54.033699 1.817 56.964653 15.799 56.968037 0.399 58.987862 0.516 60.48119 0.732 61.010452 0.332 62.989761 2.813 63.997585 9.026 65.038445 1.587 66.046257 0.262 67.017632 0.925 67.041504 0.275 67.053986 0.755 67.992905 3.457 68.012894 3.968 68.982468 1.376 69.486366 6.265 74.975143 1.712 76.998085 42.368 77.003197 0.775 77.005959 0.706 77.008339 0.406 77.038399 2.888 77.499519 0.755 77.987755 1.789 78.000168 0.277 78.046265 0.468 78.486687 0.238 78.491638 15.638 79.021042 6.138 79.054024 5.808 80.024399 0.206 80.049309 2.228 81.069496 0.29 86.003372 100.0 86.009064 1.907 86.012848 1.585 86.015411 0.924 86.019119 0.37 86.504745 2.308 86.992943 0.267 87.005562 0.49 87.491386 0.202 87.496933 4.887 88.506142 0.897 89.038406 0.831 89.999641 0.477 90.046219 0.816 90.483139 0.319 91.054062 7.985 92.049271 1.683 93.057137 7.991 93.069695 6.615 94.064934 5.93 95.008682 22.999001 95.015068 0.281 95.04895 13.694 95.510139 0.638 96.502213 0.274 97.511436 2.155 98.984062 0.307 99.488075 3.806 100.981514 0.383 102.046288 1.156 103.054085 45.062 103.061302 0.802 103.066559 0.614 103.069878 0.421 104.013908 0.321 104.049324 3.926 105.044594 2.772 105.057205 4.633 105.069778 2.74 106.064957 2.41 106.516884 0.415 106.999718 0.252 107.049179 0.36 107.989479 0.534 108.044479 0.242 108.493355 8.713 108.994576 0.364 109.052132 0.269 109.064667 0.696 109.986992 0.228 110.059868 1.129 115.054123 11.827 115.064018 0.245 116.005196 0.408 116.061859 0.444 117.057213 13.736 117.498695 1.061 118.064995 5.852 119.072845 3.908 120.080688 46.537998 120.089241 0.839 120.1008 0.41 121.064659 1.27 130.065125 7.19 131.049133 1.565 131.060547 0.222 131.072937 3.025 132.080704 0.772 133.052155 8.557 133.064056 0.258 134.06012 0.487 136.039505 0.352 146.060303 0.801 147.067627 0.574 148.075607 0.831 173.523758 0.242 176.071014 2.495 END IONS BEGIN IONS TITLE=CCMSLIB00010151816 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151816 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151816 SCANS=22092 44.016159 0.16 44.018593 0.239 58.988155 0.101 67.99337 0.107 68.012848 0.219 76.99865 0.508 79.021088 0.14 86.003433 0.601 90.483315 0.298 95.008583 1.432 97.994865 0.951 99.488129 1.479 103.054176 0.188 105.06958 0.336 106.99984 8.812 107.007545 0.152 107.501106 0.449 107.98922 0.188 108.493301 6.569 108.501198 0.105 108.994423 0.217 109.064491 0.241 115.054108 0.583 115.985634 0.254 116.005074 59.423 116.013412 1.09 116.020073 0.703 116.024139 0.51 116.029915 0.216 116.506332 3.433 116.994286 0.14 117.007111 0.269 117.057159 1.407 117.498604 9.37 117.506981 0.172 117.999847 0.39 118.507828 0.219 120.00132 0.522 120.080635 1.902 123.012756 0.127 125.010384 18.615999 125.031654 0.152 125.511719 0.941 126.504005 0.211 127.513077 3.963 128.014221 0.258 129.006653 0.402 129.490067 0.225 130.065186 0.294 131.048584 0.109 131.072708 0.238 132.080658 1.785 133.052658 0.116 133.064789 0.151 136.518433 0.37 137.001694 0.744 138.495148 1.491 139.021194 0.125 146.006866 4.116 146.508057 0.417 148.075623 0.899 149.715485 0.103 157.514755 0.222 176.02446 0.184 176.034668 0.694 176.041962 0.499 176.070801 100.0 176.099548 0.622 176.106857 0.762 176.117569 0.261 176.126862 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010151817 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151817 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151817 SCANS=22093 42.03373 1.632 53.03854 0.243 54.033669 1.076 56.964596 6.512 58.987953 0.465 60.481434 0.5 61.010433 0.222 62.989697 0.806 63.99752 1.898 65.038536 0.268 67.017586 1.556 67.041466 0.317 67.054062 0.435 67.992897 3.033 68.012817 4.256 68.98278 0.291 69.486404 1.999 74.975082 1.525 76.998032 39.140999 77.00322 0.697 77.005959 0.742 77.038315 0.418 77.499641 0.918 77.987503 0.399 78.49157 3.985 79.020973 6.162 79.05397 3.462 80.049187 0.821 81.069649 0.407 86.003311 100.0 86.009125 2.008 86.012726 1.801 86.015427 0.898 86.019119 0.407 86.504662 2.188 87.00544 0.607 87.496811 1.148 88.506165 0.752 89.97905 0.223 90.482887 2.399 91.054008 4.097 91.976677 0.391 92.049149 0.378 93.057076 2.456 93.069649 4.65 94.064888 2.672 95.008614 21.868 95.048904 2.713 95.51001 0.425 97.511345 2.367 97.994598 0.516 98.984024 0.537 99.487991 23.629999 99.495476 0.346 99.499458 0.31 99.989418 0.999 100.981651 0.715 103.054031 25.726 103.061371 0.414 103.066467 0.415 104.013779 0.509 104.049164 0.75 105.044632 0.453 105.057121 1.486 105.069687 7.459 106.064926 2.165 106.51651 0.436 106.999763 4.969 107.048553 0.246 107.501213 0.259 107.989365 1.382 108.493286 57.205002 108.501083 0.894 108.50663 0.7 108.510498 0.525 108.994629 2.296 109.064552 1.943 109.986916 0.504 110.059784 1.091 110.996124 0.588 115.05407 17.819 115.062256 0.242 116.005096 9.642 116.062004 0.425 116.506538 0.61 117.057167 28.708 117.065613 0.439 117.498657 7.275 117.999977 0.36 118.06498 3.681 119.072838 1.336 120.001305 1.519 120.060181 0.358 120.08062 86.041 120.089279 1.44 120.096382 1.057 120.10054 0.75 121.06459 0.818 125.010391 0.446 127.513382 0.223 130.065079 7.617 131.049072 3.407 131.072845 6.477 132.080719 6.529 133.052155 7.48 133.064682 1.774 134.060043 1.321 136.039154 0.753 143.060562 0.376 146.060165 0.624 147.067886 0.606 148.075668 6.408 159.043884 0.36 176.070923 38.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010151818 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151818 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151818 SCANS=22094 42.033772 2.923 46.994862 0.248 46.99712 0.32 51.022873 0.498 53.038494 1.116 54.033699 1.817 56.964645 15.799 56.968037 0.399 56.969597 0.34 58.987862 0.516 60.481152 0.732 61.010452 0.332 62.989761 2.813 63.997578 9.026 65.038422 1.587 66.046257 0.262 67.017632 0.925 67.041504 0.275 67.053986 0.755 67.992889 3.457 68.012894 3.968 68.982491 1.376 69.486359 6.265 74.975151 1.712 76.998077 42.368 77.003197 0.775 77.005959 0.706 77.008339 0.406 77.038406 2.888 77.499519 0.755 77.987762 1.789 78.000168 0.277 78.046265 0.468 78.491623 15.638 79.021027 6.138 79.054016 5.808 80.024399 0.206 80.049294 2.228 81.069496 0.29 86.003365 100.0 86.009087 1.907 86.012833 1.585 86.015411 0.924 86.019119 0.37 86.50473 2.308 86.992943 0.267 87.005562 0.49 87.491386 0.202 87.496933 4.887 88.506142 0.897 89.038406 0.831 89.999641 0.477 90.046219 0.816 90.483139 0.319 91.054062 7.985 92.049255 1.683 93.057137 7.991 93.069687 6.615 94.064934 5.93 95.008675 22.999001 95.015068 0.281 95.048943 13.694 95.510071 0.638 97.511444 2.155 98.984062 0.307 99.488068 3.806 100.981514 0.383 102.046288 1.156 103.054077 45.062 103.061302 0.802 103.066559 0.614 103.069878 0.421 104.013924 0.311 104.049316 3.926 105.044571 2.772 105.057205 4.633 105.069778 2.74 106.064964 2.41 106.516884 0.415 106.999718 0.252 107.049179 0.36 107.989479 0.534 108.044479 0.242 108.49334 8.713 108.994576 0.364 109.052132 0.269 109.064667 0.696 109.986992 0.228 110.059868 1.129 115.054123 11.827 115.064018 0.245 116.005196 0.408 116.061859 0.444 117.057205 13.736 117.498726 1.061 118.065002 5.852 119.072823 3.908 120.080681 46.537998 120.089241 0.839 120.1008 0.41 121.064659 1.27 130.065109 7.19 131.049133 1.565 131.060547 0.222 131.072922 3.025 132.080704 0.772 133.052155 8.557 133.064056 0.258 134.06012 0.487 136.039505 0.352 146.060303 0.801 147.067627 0.574 148.075607 0.831 176.070999 2.495 END IONS BEGIN IONS TITLE=CCMSLIB00010151819 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151819 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151819 SCANS=22095 44.016159 0.16 44.018593 0.239 58.988155 0.101 68.012848 0.219 76.998726 0.508 79.021088 0.14 86.003464 0.601 90.483337 0.298 95.008583 1.432 97.994987 0.951 99.488358 0.461 103.054176 0.188 105.06958 0.336 107.000114 1.857 107.989418 0.188 108.493286 6.569 108.501198 0.105 108.994591 0.217 109.064491 0.241 115.054108 0.583 115.985634 0.254 116.005058 59.423 116.013382 1.09 116.020073 0.703 116.02417 0.51 116.029915 0.216 116.50634 3.433 116.994286 0.14 117.007111 0.269 117.057159 1.407 117.498596 9.37 117.506981 0.172 117.999847 0.39 120.00132 0.522 120.080635 1.902 123.012756 0.127 125.010376 18.615999 125.031654 0.152 125.511658 0.941 126.504005 0.211 127.513077 3.963 128.014221 0.258 129.006653 0.402 130.065186 0.294 131.048584 0.109 131.072708 0.238 132.080643 1.785 133.052658 0.116 133.064789 0.151 136.518433 0.37 137.001816 0.317 138.495148 1.491 139.021194 0.125 146.006866 4.116 146.508057 0.417 148.075623 0.899 149.715485 0.103 157.514755 0.222 176.02446 0.184 176.034668 0.694 176.041962 0.499 176.070786 100.0 176.099548 0.622 176.106857 0.762 176.117569 0.261 176.126862 0.162 END IONS BEGIN IONS TITLE=CCMSLIB00010151820 PEPMASS=176.071 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=MCE-DRUG NAME=7-Amino-4-methylcoumarin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(=O)oc2c1ccc(N)c2 INCHI=InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 INCHIAUX=GLNDAGDHSLMOKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151820 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151820 SCANS=22096 42.03373 1.632 53.03854 0.243 54.033669 1.076 56.964596 6.512 58.987953 0.465 60.481434 0.5 61.010433 0.222 62.989666 0.806 63.997528 1.898 65.038536 0.268 67.017578 1.556 67.041466 0.317 67.054062 0.435 67.992882 3.033 68.012817 4.256 68.98278 0.291 69.486382 1.999 74.975082 1.525 76.998032 39.140999 77.00322 0.697 77.005959 0.742 77.038315 0.418 77.499641 0.918 77.987503 0.399 78.491562 3.985 79.020966 6.162 79.05397 3.462 80.049187 0.821 81.069649 0.407 86.003311 100.0 86.009132 2.008 86.012733 1.801 86.01545 0.898 86.019119 0.407 86.504745 2.188 87.005493 0.607 87.496834 1.148 88.506187 0.752 89.97905 0.223 90.48291 2.399 91.054008 4.097 91.976677 0.391 92.049149 0.378 93.057076 2.456 93.069641 4.65 94.064888 2.672 95.008621 21.868 95.048904 2.713 95.510101 0.425 97.511353 2.367 97.994598 0.516 98.984024 0.537 99.487999 23.629999 99.495155 0.346 99.499458 0.31 99.989418 0.999 100.981628 0.715 103.054031 25.726 103.061371 0.414 103.066467 0.415 104.013763 0.509 104.049164 0.75 105.044632 0.453 105.057121 1.486 105.069702 7.459 106.064903 2.165 106.51651 0.436 106.999786 4.969 107.048553 0.246 107.501213 0.259 107.989395 1.382 108.493294 57.205002 108.501129 0.894 108.50663 0.7 108.510498 0.525 108.994629 2.296 109.064583 1.943 109.986916 0.504 110.059784 1.091 110.996124 0.588 115.054077 17.819 115.062256 0.242 116.005112 9.642 116.062004 0.425 116.506538 0.61 117.057167 28.708 117.065613 0.439 117.498665 7.275 117.999977 0.36 118.06498 3.681 119.072838 1.336 120.001312 1.519 120.060181 0.358 120.08062 86.041 120.089279 1.44 120.096382 1.057 120.10054 0.75 121.06459 0.818 125.010391 0.446 127.513382 0.223 130.065063 7.617 131.049072 3.407 131.072861 6.477 132.080719 6.529 133.052155 7.48 133.064682 1.774 134.060043 1.321 136.039154 0.753 143.060562 0.376 146.060165 0.624 147.067886 0.606 148.075684 6.408 159.043884 0.36 176.070923 38.046001 END IONS BEGIN IONS TITLE=CCMSLIB00010151821 PEPMASS=230.999 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=MCE-DRUG NAME=diazoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) INCHIAUX=GDLBFKVLRPITMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151821 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151821 SCANS=22097 41.026051 0.941 42.033752 6.258 46.968346 1.688 48.983986 5.841 50.015133 1.089 51.022945 16.660999 52.018192 1.986 52.030766 3.397 54.033886 0.442 54.046436 0.757 55.017841 0.474 57.069824 0.561 57.934738 3.272 61.010593 0.691 61.979172 2.049 62.015083 1.242 62.01833 0.726 63.022881 23.541 64.018143 5.972 64.030724 3.543 65.025986 0.691 66.033791 0.376 72.983894 53.66 72.986244 0.408 74.93074 3.227 74.937462 1.267 74.999634 0.654 78.033791 12.085 79.020996 0.602 79.041588 2.627 80.049316 1.421 81.03331 6.918 86.999557 14.887 90.033737 43.153999 91.041565 10.619 98.995705 0.294 98.999504 60.73 99.002518 0.924 99.007408 0.565 102.914589 0.885 104.930237 1.214 106.028641 0.278 107.036476 0.549 108.044235 4.991 109.052177 6.282 113.002708 1.516 114.010422 73.967003 114.012466 0.38 114.014534 0.64 116.070625 0.884 122.940765 1.078 125.002647 0.832 126.010445 100.0 126.012703 0.913 126.015923 0.553 126.019234 0.679 126.994438 1.884 131.059891 0.616 132.067978 0.646 137.92778 1.01 139.990051 1.233 142.005402 49.889999 142.011871 0.36 144.021057 39.646 144.034363 0.555 149.715103 0.793 149.717072 0.643 152.944641 0.321 152.951309 3.576 170.956116 0.897 170.959137 1.558 173.524963 0.465 188.966461 1.362 189.972473 2.482 207.9832 34.672001 230.978973 1.601 230.999329 90.278999 231.052963 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010151822 PEPMASS=230.999 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=MCE-DRUG NAME=diazoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) INCHIAUX=GDLBFKVLRPITMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151822 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151822 SCANS=22098 42.033752 6.258 57.069824 0.561 57.934605 0.915 61.010586 0.691 62.01833 0.726 63.022717 5.197 72.983742 2.368 74.930672 3.227 74.999672 0.654 79.020996 0.602 80.049133 1.421 81.033226 6.918 90.033623 28.347 91.041435 5.259 98.999367 43.551998 99.007408 0.565 108.044159 4.991 113.002708 1.516 114.0103 34.287998 116.070625 0.884 122.94075 1.078 126.010429 100.0 126.019234 0.679 131.059891 0.616 132.067978 0.646 137.927704 1.01 139.990051 1.233 142.005447 49.889999 144.021118 21.045 144.034363 0.555 149.716431 0.533 152.951263 3.576 170.956116 0.897 170.959137 1.558 188.966461 1.362 189.972549 1.267 207.983215 34.672001 230.978973 1.601 230.999329 90.278999 231.052963 0.554 END IONS BEGIN IONS TITLE=CCMSLIB00010151823 PEPMASS=230.999 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=MCE-DRUG NAME=diazoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) INCHIAUX=GDLBFKVLRPITMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151823 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151823 SCANS=22099 42.033752 10.038 57.069824 0.9 57.934605 1.468 61.010506 1.039 62.018196 1.164 63.022717 8.335 72.983742 3.798 74.930649 5.175 80.049133 2.279 81.033226 11.096 90.033607 45.466999 91.041435 8.436 98.999359 69.855003 99.007408 0.907 108.044159 8.006 114.010292 54.995998 122.94072 1.729 126.010323 100.0 126.019234 1.089 131.059891 0.989 132.067978 1.037 137.927704 1.62 142.005356 30.975 144.020859 1.878 END IONS BEGIN IONS TITLE=CCMSLIB00010151824 PEPMASS=230.999 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=MCE-DRUG NAME=diazoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) INCHIAUX=GDLBFKVLRPITMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151824 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151824 SCANS=22100 61.010658 0.691 62.018497 0.563 74.930794 0.612 90.033852 1.552 98.999634 1.388 113.002701 1.516 114.010391 1.609 116.070679 0.884 122.940788 0.819 126.010475 100.0 139.990112 1.233 142.005463 49.889999 144.021118 21.045 152.951141 3.424 170.956116 0.897 189.972549 1.267 207.983124 21.41 230.999237 26.712999 END IONS BEGIN IONS TITLE=CCMSLIB00010151825 PEPMASS=230.999 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=MCE-DRUG NAME=diazoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) INCHIAUX=GDLBFKVLRPITMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151825 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151825 SCANS=22101 74.999672 0.724 79.020996 0.667 113.002724 0.817 116.070557 0.831 126.010506 35.698002 139.98996 1.119 142.005508 24.496 144.021149 16.855 144.034363 0.615 149.716431 0.59 152.951385 3.961 170.959137 1.725 188.966461 1.508 207.983276 38.405998 230.978973 1.773 230.999359 100.0 231.052963 0.614 END IONS BEGIN IONS TITLE=CCMSLIB00010151826 PEPMASS=438.031 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=MCE-DRUG NAME=Picosulfuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25) INCHIAUX=UJIDKYTZIQTXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151826 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151826 SCANS=22102 78.033775 0.811 96.044357 0.864 115.054237 0.535 128.049362 0.703 128.062012 1.019 129.021378 2.475 129.069839 0.762 139.054153 5.283 140.049377 1.901 140.061951 1.099 141.057159 0.603 145.06485 0.573 149.697952 0.347 149.70462 0.582 149.711548 0.962 149.714386 1.657 149.716202 2.368 149.724655 0.864 149.732834 0.376 154.065048 9.501 155.072876 2.473 156.080719 3.429 165.057297 0.391 166.06514 7.946 167.072968 28.111 173.522263 1.164 173.525314 1.287 173.529434 1.117 182.06015 1.941 183.067917 28.652 184.070648 0.422 184.075714 100.0 184.085434 0.592 184.094864 0.836 185.078995 0.864 248.058853 2.575 264.031433 0.859 278.117889 15.618 358.074524 5.952 438.032288 2.056 END IONS BEGIN IONS TITLE=CCMSLIB00010151827 PEPMASS=438.031 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=MCE-DRUG NAME=Picosulfuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25) INCHIAUX=UJIDKYTZIQTXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151827 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151827 SCANS=22103 129.021378 3.825 149.715637 1.167 156.08078 1.469 167.073151 5.614 173.525314 1.988 173.529434 1.727 183.067841 4.397 184.07579 100.0 184.094864 1.292 248.058853 3.98 264.031433 1.327 278.117981 24.139 358.074585 9.2 438.032288 3.177 END IONS BEGIN IONS TITLE=CCMSLIB00010151828 PEPMASS=438.031 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=MCE-DRUG NAME=Picosulfuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25) INCHIAUX=UJIDKYTZIQTXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151828 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151828 SCANS=22104 129.021362 3.825 156.08078 1.469 167.073151 5.614 173.529434 1.727 183.067841 4.397 184.07579 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151829 PEPMASS=438.031 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=MCE-DRUG NAME=Picosulfuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25) INCHIAUX=UJIDKYTZIQTXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151829 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151829 SCANS=22105 129.021423 5.929 173.524429 5.235 184.07579 100.0 184.094864 3.403 248.058472 4.984 278.117859 63.554001 358.074036 15.434 END IONS BEGIN IONS TITLE=CCMSLIB00010151830 PEPMASS=438.031 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=MCE-DRUG NAME=Picosulfuric acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25) INCHIAUX=UJIDKYTZIQTXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151830 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151830 SCANS=22106 149.715637 12.682 173.52623 20.535999 184.075684 52.030998 248.059036 43.262001 264.031433 14.426 278.118317 96.824997 358.074951 100.0 438.032288 34.534 END IONS BEGIN IONS TITLE=CCMSLIB00010151831 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151831 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151831 SCANS=22107 41.038647 0.05 50.015144 0.604 51.02298 2.275 52.030788 0.161 53.038631 0.783 57.0135 0.039 59.029118 0.067 61.007271 0.124 62.015087 0.213 63.022911 2.174 65.038544 2.27 66.046371 0.03 74.015068 1.714 75.004036 0.039 75.022903 1.139 76.030716 1.499 77.002136 0.145 77.036003 0.026 77.038551 4.585 77.040833 0.049 78.046371 2.184 78.048431 0.036 81.033546 0.036 83.029083 1.101 85.007233 0.115 86.015053 0.378 87.022896 0.631 88.030701 0.04 89.038528 3.47 90.046341 0.268 91.054184 1.443 93.013428 0.044 94.041283 0.022 95.049141 6.411 95.052231 0.068 97.00724 0.081 98.015068 2.275 99.022896 0.986 100.030716 0.703 101.002182 0.02 101.038567 0.106 102.046371 3.838 102.050117 0.043 103.05423 0.36 105.044724 0.863 109.00724 0.162 109.044746 4.43 109.048561 0.043 110.015083 0.358 111.022911 0.505 113.019653 0.034 113.038811 0.041 114.046448 0.077 115.045029 0.043 115.049438 0.091 115.054222 15.067 115.057648 0.172 115.059601 0.131 115.061638 0.031 116.06208 0.349 117.069901 0.436 118.065201 0.056 119.029091 0.213 119.049133 0.409 119.999397 0.163 121.007263 0.322 121.044777 0.091 122.015076 1.804 122.017296 0.026 123.022903 0.86 124.030724 0.471 125.038544 0.64 126.046379 4.946 126.048668 0.053 126.051918 0.04 127.048752 0.049 127.054253 6.658 127.056351 0.051 127.060387 0.04 128.05632 0.139 128.062057 19.489 128.064285 0.203 128.0672 0.138 128.069366 0.058 129.044708 0.265 129.064117 0.067 129.069855 12.15 129.072083 0.103 129.074738 0.099 129.077194 0.055 131.030289 0.027 133.025894 0.046 134.015091 0.025 135.022995 0.035 137.039734 0.061 137.076233 0.022 138.027649 0.025 139.035339 0.409 139.054306 0.168 140.06218 0.099 141.025864 0.074 141.050964 1.99 141.054352 0.021 141.069962 0.024 143.049103 0.101 144.056946 0.022 145.058151 0.085 145.06485 10.734 145.068344 0.022 145.071274 0.063 145.073654 0.03 146.052628 0.021 147.035233 0.335 147.060501 0.035 149.038605 0.733 149.702133 0.021 149.709518 0.041 149.713409 0.039 149.715927 0.085 149.718231 0.041 149.726761 0.029 150.039383 0.053 150.046402 6.904 150.049347 0.034 150.053543 0.048 151.047119 0.024 151.05426 3.669 151.061493 0.024 152.038712 0.024 152.041977 0.021 152.04628 0.04 152.049805 0.058 152.052719 0.062 152.054932 0.231 152.062027 38.437 152.065872 0.023 152.069138 0.262 152.071457 0.124 152.073563 0.043 152.076385 0.039 152.079956 0.033 152.087112 0.024 153.045288 0.027 153.0495 0.028 153.053741 0.037 153.056274 0.053 153.060165 0.12 153.062561 0.287 153.067093 0.033 153.069885 52.530998 153.076904 0.361 153.079391 0.118 153.081467 0.06 153.084229 0.048 153.088242 0.039 153.091812 0.024 154.063004 0.045 154.068222 0.035 154.070358 0.071 154.077744 12.59 154.081528 0.024 154.085159 0.093 154.08728 0.024 155.02536 0.023 155.056442 0.191 155.060547 5.086 155.065582 0.039 155.069519 0.056 155.073624 0.143 155.075867 0.293 155.078079 0.549 155.085464 100.0 155.092422 0.678 155.096497 0.661 155.099487 0.069 155.103424 0.045 155.105942 0.035 155.108719 0.271 155.111862 0.021 155.115387 0.34 155.117935 0.023 155.120682 0.025 155.124161 0.157 155.132263 0.074 156.057388 0.044 156.088959 0.038 158.033707 0.029 159.03154 0.032 159.033707 0.057 159.037582 0.024 159.041565 8.927 159.049255 0.066 164.087036 0.219 167.066696 0.073 173.522278 0.048 173.524765 0.062 184.093292 2.112 187.072906 0.086 200.068619 0.023 204.099716 2.971 358.179047 0.424 END IONS BEGIN IONS TITLE=CCMSLIB00010151832 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151832 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151832 SCANS=22108 77.038429 0.178 95.04895 0.647 105.044617 0.135 115.045029 0.087 115.054153 2.252 127.054504 0.251 128.062195 0.779 129.069809 2.781 139.054047 0.087 141.051056 0.563 145.064926 0.853 152.062469 0.275 153.069962 12.952 154.063004 0.092 154.07782 4.95 155.056656 0.387 155.062012 0.845 155.085434 100.0 155.096909 1.339 155.108719 0.55 155.115387 0.688 155.124161 0.319 155.132263 0.15 159.041763 1.797 173.523926 0.115 184.093414 0.291 204.099808 6.016 358.179047 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010151833 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151833 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151833 SCANS=22109 77.038429 0.204 95.04895 0.742 105.044617 0.155 115.045029 0.099 115.054153 2.58 127.054405 0.287 128.062119 0.892 129.069809 3.186 141.051056 0.645 145.064926 0.977 152.062469 0.315 153.069946 14.839 154.063004 0.105 154.07782 5.671 155.056656 0.444 155.062012 0.968 155.085556 100.0 155.115646 0.647 155.132538 0.158 159.041763 2.058 184.093918 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010151834 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151834 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151834 SCANS=22110 127.054794 0.086 128.062744 0.119 139.054047 0.087 153.070831 0.177 155.085358 100.0 155.096909 1.339 155.115326 0.688 155.124161 0.319 155.131989 0.148 173.523102 0.11 184.093491 0.167 204.099808 6.016 358.179047 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010151835 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151835 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151835 SCANS=22111 153.070755 0.168 155.085373 100.0 155.096909 1.312 155.108719 0.605 155.115234 0.73 155.124176 0.306 155.132294 0.166 173.524704 0.127 184.09314 0.321 204.099808 4.36 358.179138 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010151836 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151836 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151836 SCANS=22112 77.038475 0.204 95.048958 0.742 105.044617 0.155 115.045029 0.099 115.054176 2.58 127.054405 0.287 128.062164 0.892 129.069855 3.186 141.051147 0.645 145.064987 0.977 152.062515 0.315 153.069977 14.839 154.063004 0.105 154.077881 5.671 155.056656 0.444 155.062012 0.968 155.085602 100.0 155.115738 0.647 155.132538 0.158 159.041824 2.058 184.093918 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010151837 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151837 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151837 SCANS=22113 127.054794 0.086 128.062744 0.119 139.054047 0.087 153.070648 0.177 155.085388 100.0 155.096909 1.339 155.115433 0.688 155.124161 0.319 155.131989 0.148 173.523102 0.11 184.093491 0.167 204.099854 6.016 358.179016 0.858 END IONS BEGIN IONS TITLE=CCMSLIB00010151838 PEPMASS=358.178 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=MCE-DRUG NAME=Cinacalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 INCHIAUX=VDHAWDNDOKGFTD-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151838 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151838 SCANS=22114 153.070755 0.168 155.085388 100.0 155.096909 1.312 155.108719 0.605 155.115265 0.73 155.124176 0.306 155.132294 0.166 173.524704 0.127 184.093277 0.321 204.099823 4.36 358.179138 0.103 END IONS BEGIN IONS TITLE=CCMSLIB00010151839 PEPMASS=391.248 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=MCE-DRUG NAME=Digoxigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151839 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151839 SCANS=22115 43.017914 22.402 55.054108 5.942 67.054092 23.037001 77.038536 6.795 79.054092 22.990999 81.069733 26.950001 91.054039 41.216999 93.069679 26.834 95.04908 10.072 95.085335 22.712999 105.06974 64.946999 107.049156 3.368 107.085373 33.299 109.064751 14.949 109.101128 10.559 113.059692 3.658 117.069771 17.511999 119.085419 43.297001 121.100914 8.077 125.059639 33.863998 128.06163 6.427 129.069717 14.866 131.085449 24.775999 133.101105 22.354 137.059784 5.982 141.069305 5.387 142.077866 5.331 143.085464 30.992001 145.101089 25.559 147.116669 32.773998 149.023041 16.636999 149.71373 5.015 149.715866 18.365999 152.062027 9.011 153.054321 29.440001 153.069885 6.607 155.069931 27.688999 155.085403 12.021 157.101135 19.115999 159.080917 6.302 159.116699 18.539 161.095963 5.512 161.132263 46.452999 163.054321 4.092 163.075302 11.068 165.070023 11.445 167.033646 4.756 169.101242 10.654 171.080643 6.21 171.116943 8.881 173.132904 6.628 173.520416 6.823 173.522919 7.96 173.526077 5.451 173.527634 6.66 173.530991 5.075 181.101364 10.306 183.117126 14.184 185.132965 10.538 187.148087 2.617 189.091003 9.459 189.163254 8.772 195.116959 7.896 197.132629 6.768 199.148743 7.446 201.163406 16.115999 213.163849 2.493 229.123123 5.122 309.221863 9.793 319.205292 6.395 337.215942 63.049 355.226471 100.0 373.237061 35.908001 391.248138 25.407 END IONS BEGIN IONS TITLE=CCMSLIB00010151840 PEPMASS=391.248 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=MCE-DRUG NAME=Digoxigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151840 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151840 SCANS=22116 55.054108 5.942 67.054031 23.037001 79.054001 22.990999 81.069702 26.950001 91.053978 41.216999 93.069626 26.834 95.049011 6.946 95.085297 22.712999 105.069717 64.946999 107.085327 33.299 109.064575 5.047 109.101097 10.559 117.069756 17.511999 119.085411 43.297001 121.100815 8.077 125.059525 21.870001 128.06163 6.427 129.069717 14.866 131.085419 24.775999 133.101089 22.354 141.069305 5.387 142.077866 5.331 143.085434 30.992001 145.101059 25.559 147.116669 32.773998 149.023041 16.636999 153.054062 29.440001 155.069717 27.688999 155.085312 12.021 157.101089 19.115999 159.080917 6.302 159.116669 18.539 161.095963 5.512 161.132248 46.452999 163.075302 11.068 167.033646 4.756 169.101196 10.654 171.080643 6.21 171.116943 8.881 173.132904 6.628 173.520416 6.823 173.528229 6.66 173.530991 5.075 181.101364 10.306 183.117111 14.184 185.132965 10.538 189.091003 9.459 189.163254 8.772 195.116959 7.896 197.132782 6.768 199.148987 7.446 201.163345 16.115999 229.123627 5.122 309.221863 9.793 319.205292 6.395 337.215912 63.049 355.226471 100.0 373.237061 35.908001 391.248138 25.407 END IONS BEGIN IONS TITLE=CCMSLIB00010151841 PEPMASS=391.248 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=MCE-DRUG NAME=Digoxigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151841 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151841 SCANS=22117 55.054108 9.149 67.054031 35.470001 79.054001 35.398998 81.069702 41.494999 91.053978 63.463001 93.069626 41.317001 95.049011 10.695 95.085297 34.971001 105.069717 100.0 107.085327 51.271 109.064575 7.771 109.101097 16.257 117.069756 26.964001 119.085411 66.665001 121.100815 12.436 125.059525 33.673 128.06163 9.895 129.069717 22.889999 131.085419 38.148998 133.101089 34.418999 141.069305 8.295 142.077866 8.208 143.085434 47.720001 145.101059 39.354 147.116821 50.462002 149.023422 25.615999 155.085312 18.509001 157.101089 29.433001 159.080917 9.704 159.116669 28.546 161.095963 8.487 161.132431 71.524002 163.075302 17.041 169.101196 16.405001 171.080643 9.562 171.116943 13.674 173.132904 10.205 173.530991 7.814 181.101364 15.868 183.117111 21.839001 185.132965 16.226 189.091278 14.564 195.116959 12.158 197.132782 10.421 199.148987 11.465 229.123627 7.887 END IONS BEGIN IONS TITLE=CCMSLIB00010151842 PEPMASS=391.248 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=MCE-DRUG NAME=Digoxigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151842 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151842 SCANS=22118 149.022797 13.132 153.05426 23.662001 155.069778 25.809 161.132217 7.923 167.033646 5.181 173.528229 7.254 189.164169 5.984 201.163559 9.48 337.215942 49.030998 355.22644 100.0 373.237091 39.115002 391.248108 27.677 END IONS BEGIN IONS TITLE=CCMSLIB00010151843 PEPMASS=391.248 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=MCE-DRUG NAME=Digoxigenin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151843 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151843 SCANS=22119 147.116196 10.745 149.022797 13.879 153.053925 29.440001 155.069672 27.688999 161.131836 21.073999 173.520416 6.823 189.090637 6.914 189.162674 8.772 201.163223 16.115999 309.221863 9.793 319.205292 6.395 337.215912 63.049 355.226501 100.0 373.237 27.25 391.248199 6.329 END IONS BEGIN IONS TITLE=CCMSLIB00010151844 PEPMASS=220.118 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=MCE-DRUG NAME=pantothenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151844 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151844 SCANS=22120 41.038551 4.208 42.033779 2.532 43.017769 20.323999 43.019955 0.735 45.033398 4.882 47.012665 0.458 51.022972 0.182 53.038525 1.008 54.033806 0.221 55.017719 3.59 55.054089 4.064 56.012974 3.351 56.049416 0.289 57.033375 0.389 57.069698 10.959 59.048916 5.885 60.044083 1.152 61.02832 0.737 65.038422 1.716 67.054031 13.731 68.04937 0.493 69.033379 0.26 69.069626 4.96 70.028511 19.079 72.044174 10.947 73.028183 3.896 73.06456 0.468 74.023491 12.982 77.038391 0.421 79.054031 2.716 80.049332 3.105 81.033356 0.367 81.057137 1.875 81.069695 3.783 82.06498 0.387 83.048851 1.189 84.080765 0.184 85.058823 0.332 85.064545 11.823 86.096214 2.657 87.0802 2.054 90.054703 100.0 90.057289 0.22 90.060722 2.403 90.064796 1.235 90.067696 1.071 94.064919 0.774 95.048965 8.798 96.044182 0.236 96.056839 0.574 96.080589 6.564 97.064659 0.279 98.023483 11.921 100.039154 2.461 103.075104 7.373 106.064934 0.217 109.052147 0.303 112.075745 0.472 113.059525 2.208 116.03405 15.599 124.075539 17.73 130.086273 0.533 131.070129 1.14 134.955963 0.695 142.086182 8.331 148.096756 0.274 149.712646 0.526 149.714722 0.671 149.717712 0.439 150.951141 0.458 155.954514 0.463 156.101715 1.424 159.007263 0.261 160.096832 2.561 166.086273 2.626 173.524521 0.355 174.112656 3.223 184.096848 24.940001 184.111069 0.453 192.962112 0.476 202.107361 34.382 202.129639 0.348 220.118088 35.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010151845 PEPMASS=220.118 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=MCE-DRUG NAME=pantothenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151845 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151845 SCANS=22121 41.038486 4.208 42.033695 2.532 43.017731 20.323999 43.019955 0.735 45.033375 4.882 47.012665 0.458 55.017639 3.59 55.05402 4.064 56.012875 3.351 57.033375 0.389 57.069668 10.959 59.048916 5.885 60.044083 1.152 61.02832 0.477 65.038284 1.169 67.053925 13.731 69.069595 4.96 70.028435 19.079 72.044121 10.947 73.028122 3.896 73.06456 0.468 74.023354 1.45 79.053909 1.347 81.057091 0.534 81.069519 1.482 83.048851 1.189 85.058823 0.332 85.064529 11.823 86.096184 2.657 87.080177 2.054 90.054688 100.0 90.060722 2.403 90.064796 1.235 90.067696 1.071 94.064812 0.491 95.048874 6.215 96.08046 3.745 98.02343 11.921 100.039139 2.461 103.075104 7.373 112.075996 0.472 113.059509 2.208 116.034042 15.599 124.075539 17.73 130.086288 0.533 131.070129 1.14 134.955963 0.695 142.086243 8.331 148.096756 0.274 149.712646 0.526 150.951141 0.458 155.954514 0.463 156.101746 1.424 159.007263 0.261 160.096817 2.561 166.086319 2.626 174.112671 3.223 184.096893 24.940001 184.111069 0.453 192.962112 0.476 202.107391 34.382 202.129639 0.348 220.118088 35.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010151846 PEPMASS=220.118 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=MCE-DRUG NAME=pantothenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151846 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151846 SCANS=22122 43.01775 1.823 45.033356 1.088 57.069649 1.702 59.048878 1.354 67.053947 0.95 69.069572 3.173 70.028473 0.93 72.044083 5.715 73.028099 1.333 83.048904 0.532 85.064445 4.364 86.096069 1.354 87.080055 1.942 90.054619 100.0 90.060844 2.403 90.064644 1.235 90.067657 1.071 95.048866 2.265 98.023354 3.941 100.039146 1.186 103.075027 6.003 113.059464 1.346 116.033951 15.599 124.075417 5.948 131.070129 1.14 142.08606 4.401 149.712646 0.526 150.951019 0.398 156.101517 1.424 160.096649 2.053 166.086182 2.626 174.112564 3.223 184.096756 24.940001 184.111069 0.453 192.961823 0.476 202.107269 34.382 220.118042 35.860001 END IONS BEGIN IONS TITLE=CCMSLIB00010151847 PEPMASS=220.118 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=MCE-DRUG NAME=pantothenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151847 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151847 SCANS=22123 41.038479 20.704 42.033695 12.456 43.017708 100.0 43.019955 3.615 43.02095 2.62 45.03334 24.018999 47.012665 2.255 55.017616 17.662001 55.054005 19.996 56.012875 16.49 57.033375 1.916 57.06963 53.921001 59.048874 28.954 60.044083 5.67 61.02832 2.349 65.038284 5.751 67.053902 67.558998 69.06955 15.832 70.028412 93.874001 72.044044 26.745001 73.028046 12.458 73.064514 2.301 74.023293 7.135 79.053909 6.628 81.057091 2.626 81.069519 7.292 83.048775 4.862 85.06443 19.334999 86.096359 2.138 90.054626 53.827999 94.064812 2.416 95.048798 30.577 96.080437 18.427 98.023315 26.246 112.075638 2.322 113.059395 4.209 116.034027 9.595 124.075386 29.943001 142.086166 2.409 END IONS BEGIN IONS TITLE=CCMSLIB00010151848 PEPMASS=220.118 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=MCE-DRUG NAME=pantothenic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151848 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151848 SCANS=22124 41.038555 0.565 43.01778 8.666 45.033432 3.131 55.017822 0.521 55.05415 0.503 57.06974 6.785 59.048969 5.735 67.054024 3.373 69.069649 5.191 70.028526 3.655 72.044182 11.457 73.028175 4.078 73.064636 0.286 74.023468 0.761 83.048897 1.245 85.058823 0.348 85.064598 12.374 86.096214 2.781 87.080292 2.15 90.054764 100.0 90.060562 1.811 90.064957 1.274 90.067734 0.915 95.048958 5.676 96.080566 0.846 98.023506 12.476 100.039139 2.576 103.075165 7.716 112.076447 0.395 113.059586 2.311 116.034142 14.407 124.07563 18.556 130.086288 0.557 131.070145 1.007 134.955963 0.728 142.086334 8.719 148.096756 0.287 150.951248 0.479 155.954514 0.484 156.102051 1.065 159.007263 0.274 160.096954 2.681 166.086472 2.516 174.1129 1.579 184.097122 15.286 192.962616 0.299 202.107712 14.114 202.129639 0.364 220.118607 3.489 END IONS BEGIN IONS TITLE=CCMSLIB00010151849 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151849 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151849 SCANS=22125 50.519409 0.212 55.017899 0.489 57.76944 0.134 63.022858 0.171 65.038521 1.588 68.049179 0.695 68.996986 1.192 69.052467 0.329 77.038757 0.429 81.033295 0.299 87.02282 0.41 95.049164 0.73 98.015022 0.273 99.02285 0.274 102.046387 0.245 105.033264 0.92 111.022873 0.373 111.043983 0.293 115.054222 0.703 122.014954 0.464 123.022842 0.234 126.046288 0.302 131.049149 0.349 133.028534 0.337 134.015015 0.135 135.022812 0.411 139.054443 1.078 141.070221 0.338 145.064636 0.374 146.015121 0.309 147.022797 0.191 148.030731 0.147 149.038635 0.17 149.703323 0.26 149.712601 0.38 149.715698 0.705 149.718735 0.467 149.721298 0.141 149.726044 0.234 149.729446 0.318 150.046326 2.264 151.054169 0.258 152.061935 3.088 155.049072 0.579 159.022842 0.195 161.038498 0.674 163.054108 1.956 165.06987 0.958 167.049576 0.508 168.057068 1.321 169.064758 1.03 170.014999 0.176 171.022919 0.179 171.04451 0.522 172.030685 0.175 173.020416 0.359 173.519211 0.265 173.521805 0.185 173.523834 0.375 173.52623 0.365 174.02417 0.517 174.046432 2.223 175.054184 0.394 176.062027 2.915 177.06987 0.452 178.077774 1.211 179.060226 0.18 179.085907 0.297 181.064804 0.478 184.052002 0.947 185.038574 1.278 185.059555 0.162 186.046402 1.193 187.054184 8.425 188.062012 2.518 189.069824 12.061 190.077698 1.987 191.085526 1.703 193.064758 0.565 196.051804 0.909 197.038498 0.689 198.046295 5.869 199.039536 0.498 199.054138 5.075 200.050964 0.207 200.061935 34.080002 200.072784 0.239 201.05426 1.833 201.069778 14.875 202.063171 0.294 202.066345 0.561 202.068817 0.32 202.077576 100.0 202.086395 0.333 202.088638 0.596 203.060425 0.126 203.085419 24.479 203.09668 0.163 204.056717 0.114 204.093384 0.634 205.064728 1.746 205.101593 0.394 207.080765 0.418 209.038528 1.107 210.046387 0.833 211.054199 9.994 212.062027 3.977 213.069839 32.167 213.079102 0.184 213.081955 0.209 214.077728 4.032 215.073441 0.199 215.085541 39.662998 215.094925 0.284 215.097565 0.236 216.057007 0.272 216.093445 0.369 217.064789 0.471 218.072678 3.384 219.080551 1.199 220.030685 0.157 221.038742 0.152 221.059586 0.256 222.046448 0.592 223.05426 0.31 224.062057 2.004 225.069824 0.207 226.077148 0.139 229.049713 3.013 229.064774 3.489 229.075943 0.28 230.072632 3.819 231.045303 0.397 231.06691 0.38 231.069656 0.272 231.080444 54.183998 231.094162 0.304 231.097931 0.193 232.088425 1.245 233.06012 0.502 233.096222 2.532 234.067612 0.876 235.075821 0.458 240.056625 0.14 241.064911 0.875 242.072662 2.539 243.080505 3.153 244.088028 0.509 245.059341 0.458 246.067322 0.413 247.075439 1.557 249.054718 0.33 253.064743 0.197 257.05957 0.276 258.067474 14.526 259.058868 0.206 259.075256 29.160999 259.091003 0.149 260.083069 5.089 261.090881 2.811 263.070129 0.372 269.06012 0.58 270.068146 0.606 271.075623 10.227 274.063049 0.498 285.054321 0.162 286.062531 1.89 287.051544 0.164 287.070312 35.112999 287.079773 0.143 288.077942 0.346 289.086029 12.963 305.081177 2.118 315.06546 1.9 332.981659 0.572 333.001007 0.34 333.075745 84.926003 333.150513 0.483 333.169891 0.628 END IONS BEGIN IONS TITLE=CCMSLIB00010151850 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151850 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151850 SCANS=22126 55.017929 0.576 65.038521 1.87 68.049179 0.819 68.996994 1.404 69.052467 0.388 77.038757 0.506 81.033295 0.352 95.049164 0.859 105.033264 1.083 111.043983 0.345 115.054359 0.828 131.049149 0.411 133.028534 0.397 139.054504 1.269 141.070221 0.398 145.064667 0.44 149.704025 0.306 149.729446 0.375 155.049103 0.682 165.070068 1.128 167.049576 0.598 168.057068 1.556 171.04451 0.615 173.020416 0.423 173.519211 0.312 173.526276 0.429 174.02417 0.608 178.077957 1.426 179.085907 0.35 181.064911 0.563 184.052063 1.115 189.070099 3.688 190.07782 2.339 191.085617 2.005 196.051804 1.071 199.039536 0.586 201.052567 0.326 201.070023 0.503 202.077866 17.235001 203.085587 9.908 204.093597 0.746 205.064819 0.913 205.101593 0.464 207.080978 0.492 213.070282 2.585 214.078064 1.184 215.085815 11.214 217.064896 0.532 218.072891 2.967 219.08078 1.412 229.049759 3.548 230.072983 1.109 231.045303 0.468 231.080643 18.889999 232.088959 0.492 233.060654 0.591 233.096466 2.981 234.067749 1.008 235.07605 0.54 241.065231 1.031 242.072906 2.99 243.080627 3.713 244.088074 0.599 245.059235 0.539 246.067322 0.487 247.07547 1.833 249.054718 0.389 258.067749 6.171 259.075439 10.852 260.08316 2.351 261.091003 3.31 263.070129 0.438 269.06134 0.614 270.068146 0.714 271.075714 12.042 274.063049 0.586 286.062744 2.017 287.070557 27.434999 289.086243 15.264 305.081177 2.494 315.06546 2.237 332.981659 0.674 333.001007 0.4 333.075745 100.0 333.150513 0.568 333.169891 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010151851 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151851 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151851 SCANS=22127 65.038254 1.863 68.049179 2.31 68.996758 1.549 69.052467 1.095 105.03299 1.958 133.028229 1.114 168.056595 1.332 173.02066 1.193 173.526306 1.185 174.02417 1.716 189.070251 1.027 190.077377 1.629 191.085327 1.863 196.051559 1.967 202.07753 5.681 203.085312 8.44 213.070236 1.535 215.085617 8.924 218.072372 2.429 219.080948 1.395 229.049606 4.338 231.080475 23.924 233.096176 2.392 242.072449 2.356 243.08049 5.276 247.07518 2.554 249.054718 1.098 258.067627 3.279 259.075317 19.039 260.083008 3.168 261.090759 7.751 270.067383 1.028 271.075623 33.985001 274.061859 1.022 286.062439 1.439 287.070526 77.428001 289.086151 43.077999 305.081177 7.04 315.065399 6.314 333.07605 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151852 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151852 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151852 SCANS=22128 68.048981 0.775 149.704025 0.306 149.729446 0.375 173.519211 0.312 173.526245 0.429 231.045303 0.468 332.981659 0.674 333.001007 0.4 333.075653 100.0 333.150513 0.568 333.169891 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010151853 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151853 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151853 SCANS=22129 55.017929 2.268 65.038612 7.368 68.049484 1.99 68.997086 5.531 77.038757 1.991 81.033295 1.388 95.049164 3.386 105.03344 4.266 111.043983 1.358 115.054359 3.26 131.049149 1.618 133.028839 1.565 139.054504 4.998 141.070221 1.566 145.064667 1.735 155.049103 2.686 165.070068 4.445 167.049576 2.354 168.05722 6.13 171.04451 2.423 173.020111 1.34 178.077957 5.616 179.085907 1.379 181.064911 2.217 184.052063 4.394 189.070084 14.527 190.077927 9.215 191.085709 7.9 196.051956 4.218 199.039536 2.308 201.052567 1.284 201.070023 1.983 202.077896 67.897003 203.085663 39.033001 204.093597 2.939 205.064819 3.597 205.101593 1.827 207.080978 1.939 213.070297 10.185 214.078064 4.664 215.085861 44.174999 217.064896 2.095 218.073044 11.687 219.080719 5.561 229.049835 13.977 230.072983 4.368 231.080719 74.416 232.088959 1.938 233.060654 2.328 233.096542 11.744 234.067749 3.97 235.07605 2.126 241.065231 4.061 242.073029 11.78 243.080704 14.625 244.088074 2.361 245.059235 2.124 246.067322 1.918 247.075607 7.221 258.06778 24.309 259.07547 42.751999 260.083221 9.263 261.091187 13.041 263.070129 1.724 269.06134 2.419 270.068542 2.812 271.075836 41.073002 274.063782 2.309 286.062805 7.946 287.070587 100.0 289.086365 42.667 305.081238 3.19 315.065552 8.486 333.076019 20.308001 END IONS BEGIN IONS TITLE=CCMSLIB00010151854 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151854 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151854 SCANS=22130 65.038254 1.863 68.049179 2.31 68.996758 1.549 69.052467 1.095 105.03299 1.958 133.028229 1.114 168.056595 1.332 173.02066 1.193 174.02417 1.716 189.070251 1.027 190.077377 1.629 191.085327 1.863 196.051559 1.967 202.07753 5.681 203.085312 8.44 213.070236 1.535 215.085617 8.924 218.072372 2.429 219.080948 1.395 229.049606 4.338 231.080505 23.924 233.096176 2.392 242.072449 2.356 243.08049 5.276 247.07518 2.554 249.054718 1.098 258.067627 3.279 259.075348 19.039 260.083008 3.168 261.090759 7.751 270.067383 1.028 271.075592 33.985001 274.061859 1.022 286.062439 1.439 287.070526 77.428001 289.086151 43.077999 305.081177 7.04 315.065399 6.314 333.076019 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151855 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151855 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151855 SCANS=22131 68.048981 0.775 149.704025 0.306 149.729446 0.375 173.519211 0.312 231.045303 0.468 332.981659 0.674 333.001007 0.4 333.075623 100.0 333.150513 0.568 333.169891 0.74 END IONS BEGIN IONS TITLE=CCMSLIB00010151856 PEPMASS=333.076 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=MCE-DRUG NAME=fluorescein [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3)c2ccccc12 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H INCHIAUX=GNBHRKFJIUUOQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151856 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151856 SCANS=22132 55.017929 2.268 65.038612 7.368 68.049484 1.99 68.997086 5.531 77.038757 1.991 81.033295 1.388 95.049164 3.386 105.03344 4.266 111.043983 1.358 115.054359 3.26 131.049149 1.618 133.028839 1.565 139.054504 4.998 141.070221 1.566 145.064667 1.735 155.049103 2.686 165.070068 4.445 167.049576 2.354 168.05722 6.13 171.04451 2.423 173.020111 1.34 178.077957 5.616 179.085907 1.379 181.064911 2.217 184.052063 4.394 189.070084 14.527 190.077927 9.215 191.085709 7.9 196.051956 4.218 199.039536 2.308 201.052567 1.284 201.070023 1.983 202.077927 67.897003 203.085678 39.033001 204.093597 2.939 205.064819 3.597 205.101593 1.827 207.080978 1.939 213.070297 10.185 214.078064 4.664 215.085892 44.174999 217.064896 2.095 218.073044 11.687 219.080719 5.561 229.049835 13.977 230.072983 4.368 231.080734 74.416 232.088959 1.938 233.060654 2.328 233.096542 11.744 234.067749 3.97 235.07605 2.126 241.065231 4.061 242.073029 11.78 243.080704 14.625 244.088074 2.361 245.059235 2.124 246.067322 1.918 247.075607 7.221 258.06781 24.309 259.0755 42.751999 260.083221 9.263 261.091187 13.041 263.070129 1.724 269.06134 2.419 270.068542 2.812 271.075806 41.073002 274.063782 2.309 286.062805 7.946 287.070587 100.0 289.086334 42.667 305.081238 3.19 315.065552 8.486 333.076019 20.308001 END IONS BEGIN IONS TITLE=CCMSLIB00010151857 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ambroxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- INCHIAUX=JBDGDEWWOUBZPM-XYPYZODXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151857 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151857 SCANS=22133 41.038605 0.794 43.017826 0.091 45.74147 0.077 50.015095 0.436 51.0229 5.349 52.018135 1.116 53.038548 1.098 54.033768 0.902 55.054176 0.635 57.033447 0.15 63.02285 0.123 65.02594 0.09 65.038467 0.126 65.469475 0.166 65.473404 0.232 66.046318 0.285 75.022797 0.818 76.018066 0.143 76.030624 1.452 77.03846 6.748 78.033691 0.947 78.046303 0.085 79.054085 3.164 80.049324 0.3 81.06971 11.537 81.071869 0.177 81.074631 0.134 92.049393 0.067 94.041222 0.174 95.049049 6.392 95.051674 0.067 96.044327 1.999 96.080605 0.18 99.0802 1.042 102.033707 0.641 103.041534 3.068 104.045273 0.31 104.049355 52.943001 104.053253 0.399 104.056465 0.067 105.044632 0.983 108.044327 0.343 114.091171 0.542 116.10672 21.212999 116.114792 0.375 116.121346 0.269 120.044319 0.418 130.039841 0.584 149.707245 0.109 149.713898 0.138 149.716263 0.291 149.718918 0.074 149.722397 0.135 149.730255 0.079 154.948883 0.168 155.956772 5.244 156.951996 0.076 157.959991 0.063 165.94104 0.056 172.959671 0.32 173.021149 0.126 173.52153 0.15 173.523132 0.182 173.526474 0.093 173.530182 0.121 181.950546 0.087 181.960007 12.891 181.969437 0.082 182.930054 0.159 182.955246 0.295 182.95813 0.214 182.967804 38.247002 182.975204 0.311 182.97731 0.228 182.980225 0.099 182.996979 0.121 183.006348 0.188 185.955139 0.148 199.970428 0.129 220.859695 0.167 234.875275 0.73 244.859924 0.057 261.801331 0.218 261.820618 0.711 261.833832 0.573 261.869568 0.235 261.872742 0.085 261.886047 100.0 261.898712 0.321 261.902252 0.253 261.907196 0.084 261.937531 0.501 261.951813 0.67 261.970215 0.253 261.988678 0.142 276.07486 0.126 376.986053 3.926 END IONS BEGIN IONS TITLE=CCMSLIB00010151858 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ambroxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- INCHIAUX=JBDGDEWWOUBZPM-XYPYZODXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151858 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151858 SCANS=22134 65.469025 0.166 65.473404 0.232 79.0541 0.542 80.049263 0.3 81.069679 9.643 81.074631 0.134 95.048973 0.155 96.080559 0.18 99.080162 1.042 103.041496 0.418 104.049332 6.217 104.055496 0.111 108.044334 0.343 114.091148 0.542 116.106712 21.212999 116.114792 0.375 116.121346 0.269 155.956787 1.486 173.021149 0.126 173.521362 0.15 173.530182 0.121 181.960052 2.845 182.930054 0.159 182.967789 25.336 182.996979 0.121 183.006348 0.188 185.955353 0.148 220.859726 0.167 234.87529 0.654 261.801331 0.218 261.820618 0.711 261.833832 0.573 261.886047 100.0 261.937531 0.501 261.951813 0.67 261.970215 0.253 261.988678 0.142 276.07486 0.126 376.986053 3.926 END IONS BEGIN IONS TITLE=CCMSLIB00010151859 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ambroxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- INCHIAUX=JBDGDEWWOUBZPM-XYPYZODXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151859 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151859 SCANS=22135 65.469254 0.184 65.473495 0.188 79.0541 0.728 80.049263 0.402 81.069733 12.95 81.074631 0.179 95.048973 0.208 96.080559 0.241 99.080315 0.868 103.041496 0.561 104.049332 8.349 104.055496 0.15 108.044334 0.461 116.106918 3.316 155.956787 1.996 173.021149 0.169 173.521362 0.201 181.960052 3.821 182.930054 0.213 182.967789 34.022999 182.996979 0.163 183.006348 0.252 185.955353 0.198 220.859726 0.224 234.87529 0.878 261.820557 0.614 261.833618 0.429 261.885925 100.0 261.936981 0.633 261.951508 0.73 261.970276 0.308 END IONS BEGIN IONS TITLE=CCMSLIB00010151860 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ambroxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- INCHIAUX=JBDGDEWWOUBZPM-XYPYZODXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151860 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151860 SCANS=22136 65.468864 0.163 65.473297 0.232 81.069458 2.487 99.080032 1.042 114.091003 0.359 116.10659 18.974001 116.115547 0.28 116.121346 0.269 182.968719 0.132 261.801331 0.218 261.820465 0.711 261.833801 0.507 261.886078 100.0 261.937714 0.501 261.951721 0.67 261.970306 0.253 261.988678 0.142 276.074493 0.118 376.984924 0.159 END IONS BEGIN IONS TITLE=CCMSLIB00010151861 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ambroxol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- INCHIAUX=JBDGDEWWOUBZPM-XYPYZODXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151861 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151861 SCANS=22137 65.468987 0.188 65.473473 0.216 81.06971 0.965 99.080254 0.462 114.09124 0.614 116.106796 24.006001 116.114227 0.424 173.530182 0.137 261.8013 0.215 261.820801 0.754 261.833954 0.649 261.886108 100.0 261.938019 0.385 261.952148 0.736 261.970093 0.254 276.075226 0.143 376.986115 4.443 END IONS BEGIN IONS TITLE=CCMSLIB00010151862 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151862 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151862 SCANS=22138 40.346554 2.308 40.348194 1.753 42.033855 3.486 42.237785 1.105 42.240112 0.97 43.029102 2.155 51.022919 1.187 52.026279 0.364 53.038555 1.489 54.033783 3.246 67.017738 7.302 67.028946 2.8 68.012978 1.205 69.008209 1.018 77.038452 0.662 78.041801 0.368 80.049362 1.526 81.044632 11.911 81.06987 1.085 83.060242 1.994 84.044373 0.767 85.028267 0.503 95.049004 2.127 96.044327 0.465 96.052376 0.942 103.041512 0.688 104.044922 0.539 104.049324 12.147 105.046371 0.504 105.052681 8.962 107.029045 0.676 108.044334 1.461 108.055496 1.522 109.039711 1.819 109.063675 0.78 116.106827 1.911 117.110207 1.153 122.07119 1.256 123.079063 1.123 149.701935 0.374 149.71109 0.549 149.713379 1.689 149.716034 2.39 149.719284 1.432 150.066147 43.563 150.080124 0.715 155.956741 0.625 156.960159 0.36 157.044693 2.519 157.954758 0.559 158.040009 0.527 159.060196 0.967 166.065033 1.093 172.05571 1.311 173.519653 0.839 173.523483 1.166 173.526199 0.961 179.029205 0.356 181.044739 0.339 181.959869 0.914 182.963257 0.919 182.967728 2.79 183.957855 1.707 183.971085 3.07 184.961136 0.983 184.965729 5.577 185.038254 0.477 185.063675 3.872 185.96904 2.957 186.071518 6.377 188.049301 0.442 192.036835 0.42 196.055695 0.451 200.050751 11.783 206.039886 0.649 208.055679 0.885 209.063568 0.81 212.050613 1.413 213.058578 0.801 214.066513 14.636 215.074158 2.092 220.055725 0.914 221.063492 0.779 222.071228 0.605 223.066605 0.927 228.082077 1.908 230.039993 0.832 231.035416 0.44 231.04808 0.347 231.093369 2.64 232.055847 1.212 233.050888 1.138 233.063477 0.747 234.05867 1.033 234.071182 0.717 236.074081 0.465 237.044693 0.408 237.058502 1.624 237.082169 0.441 238.066223 0.716 239.060577 0.507 245.050827 0.549 246.058777 0.705 247.066528 1.604 248.050232 0.384 248.061813 0.484 248.087112 0.448 249.082153 0.639 250.077698 0.346 250.089996 0.647 251.074142 0.362 251.097641 0.466 252.06929 1.172 252.081192 1.331 253.077148 1.425 255.092773 0.434 257.05069 1.469 258.058594 1.612 259.066376 1.345 260.061951 0.385 260.074341 3.235 261.082275 45.238998 262.054047 0.369 262.065735 0.422 262.077454 3.555 263.061432 1.454 263.883972 12.46 264.055908 0.484 264.093109 0.463 264.887268 12.76 265.05368 0.428 265.063293 0.452 265.1008 0.63 265.881989 5.032 271.066589 0.472 272.061737 1.414 272.105896 0.347 273.069611 0.694 273.082153 0.566 274.077454 1.904 275.08548 1.197 275.098114 0.468 276.081421 0.506 276.087738 1.018 276.09317 0.64 277.076935 0.73 277.088501 0.888 278.072235 0.723 278.084167 1.173 279.080231 0.379 279.083191 0.903 279.093231 0.339 280.063904 0.458 281.072235 0.494 281.083374 1.602 286.07782 2.334 288.069427 0.556 288.092987 0.47 289.077911 1.542 290.072235 0.482 291.10434 3.538 292.112396 3.946 293.109497 1.472 295.088135 1.194 301.08847 0.452 302.072174 0.525 302.097351 0.772 303.080078 1.132 303.092804 1.064 303.103821 8.099 303.107025 0.698 304.076599 0.821 304.080475 1.085 304.088531 0.55 304.111481 0.707 305.072449 0.339 305.083923 4.407 306.067474 0.877 306.070831 0.768 307.074921 0.38 314.072388 0.434 314.096252 2.095 317.119965 0.934 319.09906 7.352 320.106506 2.449 321.103027 0.928 321.114227 0.474 322.098389 0.943 329.082977 1.181 330.091034 5.612 331.098969 4.641 335.130096 38.405998 337.145355 2.272 343.118347 0.517 344.10614 0.781 345.11438 4.251 346.122375 2.961 347.093811 1.003 348.101196 1.726 348.128204 0.867 363.098145 0.439 363.124847 100.0 380.15152 56.973 END IONS BEGIN IONS TITLE=CCMSLIB00010151863 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151863 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151863 SCANS=22139 40.346039 2.308 40.348194 1.753 42.033894 1.242 42.237785 1.105 42.240112 0.97 43.029129 1.862 67.017761 1.847 67.028915 1.81 81.044678 5.472 81.06987 1.085 83.060295 1.989 84.044449 0.767 108.044479 0.927 108.055557 1.467 109.039787 1.819 109.063675 0.78 116.106827 1.911 117.110207 1.153 122.071205 1.256 123.079063 1.123 150.066223 27.791 150.080124 0.715 159.060074 0.967 166.065094 1.093 172.05571 1.311 173.519653 0.839 173.524445 1.154 182.967316 0.8 183.971558 0.71 184.966019 1.572 185.063828 3.872 186.071609 6.377 200.050751 11.783 213.058792 0.762 214.066605 14.636 215.074158 2.092 228.082153 1.908 231.093369 2.64 237.058868 1.066 252.080582 1.139 253.077286 1.338 260.075043 0.83 261.082489 39.394001 262.077698 2.222 263.061523 0.736 263.884186 8.186 264.887268 8.044 265.882263 4.082 276.087738 1.018 278.083282 1.173 279.083191 0.903 281.083374 1.602 286.078033 2.3 289.078491 1.542 291.104828 2.163 292.112976 3.946 293.110107 1.472 295.088593 1.194 302.098389 0.772 303.103729 6.847 303.107025 0.698 304.080475 1.085 305.084686 4.407 306.070831 0.768 314.096741 0.766 317.1203 0.934 319.099396 7.352 320.106171 0.945 330.0914 3.531 331.099152 4.641 335.130585 19.961 337.145355 2.272 345.114746 4.251 346.122681 2.961 347.093964 1.003 348.128204 0.867 363.125 100.0 380.15152 56.973 END IONS BEGIN IONS TITLE=CCMSLIB00010151864 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151864 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151864 SCANS=22140 42.033894 3.153 43.029129 4.727 67.017761 4.689 67.028915 4.595 81.044678 13.889 81.06987 2.754 83.060295 5.05 84.044449 1.947 108.044479 2.354 108.055557 3.725 109.039787 4.617 109.063675 1.98 122.071205 3.189 123.079063 2.85 150.066284 70.545998 150.080124 1.816 159.060074 2.455 166.065094 2.774 172.05571 3.328 173.519653 2.129 173.524124 2.813 182.967316 2.032 183.971558 1.803 184.966019 3.989 185.063828 9.83 186.071609 16.188999 200.050766 29.91 213.058792 1.935 214.066605 37.153 215.074295 3.576 228.082153 4.844 231.093369 5.888 237.058868 2.706 252.080582 2.891 253.077286 3.396 260.075043 2.108 261.082489 100.0 262.077698 5.64 263.061523 1.868 263.884644 10.86 264.887787 12.584 265.882507 6.516 276.087738 2.585 278.083282 2.978 279.083191 2.293 281.082916 4.066 286.078033 5.839 289.078491 3.915 291.104828 5.491 292.112976 10.016 293.110107 3.737 295.088593 3.032 302.098389 1.961 303.103668 17.379 303.107025 1.772 304.080475 2.754 305.084686 11.186 306.070831 1.95 314.096436 1.785 317.1203 2.372 319.099396 18.663 320.106171 2.399 330.0914 8.964 331.099274 11.78 335.130524 10.706 345.114746 4.269 346.122681 7.517 347.093964 2.547 END IONS BEGIN IONS TITLE=CCMSLIB00010151865 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151865 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151865 SCANS=22141 40.346066 2.308 40.348221 1.753 116.107086 1.911 117.110245 1.153 150.066238 18.547001 200.050659 1.858 214.066544 5.889 215.074066 2.092 231.093369 2.64 261.082825 0.886 263.884277 8.186 264.88739 8.044 265.882294 4.082 281.084015 1.116 303.103912 1.645 314.097015 0.766 330.091431 1.663 331.098724 1.407 335.130585 19.961 337.146057 1.945 345.114746 4.251 348.128204 0.867 363.125214 100.0 380.152191 11.059 END IONS BEGIN IONS TITLE=CCMSLIB00010151866 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151866 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151866 SCANS=22142 40.346001 1.849 40.348167 1.993 42.237785 1.36 42.240112 1.195 116.106537 2.098 117.110168 1.168 150.06601 8.71 173.52475 1.421 214.066742 1.436 263.883728 7.298 264.88681 9.129 265.881927 2.861 335.130463 3.949 337.144775 2.797 363.124725 100.0 380.151398 70.134003 END IONS BEGIN IONS TITLE=CCMSLIB00010151867 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151867 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151867 SCANS=22143 42.033894 3.153 43.029129 4.727 67.017761 4.689 67.028915 4.595 81.044678 13.889 81.06987 2.754 83.060295 5.05 84.044449 1.947 108.044479 2.354 108.055557 3.725 109.039787 4.617 109.063675 1.98 122.071205 3.189 123.079063 2.85 150.066315 70.545998 150.080124 1.816 159.060074 2.455 166.065094 2.774 172.05571 3.328 173.519653 2.129 182.967316 2.032 183.971558 1.803 184.966019 3.989 185.063828 9.83 186.07164 16.188999 200.050797 29.91 213.058792 1.935 214.066681 37.153 215.074295 3.576 228.082153 4.844 231.093369 5.888 237.058868 2.706 252.080582 2.891 253.077286 3.396 260.075043 2.108 261.08252 100.0 262.077698 5.64 263.061523 1.868 263.884644 10.86 264.887787 12.584 265.882507 6.516 276.087738 2.585 278.083282 2.978 279.083191 2.293 281.082916 4.066 286.078033 5.839 289.078491 3.915 291.104828 5.491 292.112976 10.016 293.110107 3.737 295.088593 3.032 302.098389 1.961 303.103668 17.379 304.080475 2.754 305.084717 11.186 306.070831 1.95 314.096436 1.785 317.1203 2.372 319.099396 18.663 320.106171 2.399 330.0914 8.964 331.09903 11.78 335.130524 10.706 345.114746 4.269 346.122681 7.517 347.093964 2.547 END IONS BEGIN IONS TITLE=CCMSLIB00010151868 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151868 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151868 SCANS=22144 40.346066 2.308 40.348221 1.753 116.107086 1.911 117.110245 1.153 150.066269 18.547001 200.050659 1.858 214.066544 5.889 215.074066 2.092 231.093369 2.64 261.082825 0.886 263.884277 8.186 264.88736 8.044 265.882294 4.082 281.084015 1.116 303.103912 1.645 314.097015 0.766 330.091431 1.663 331.098724 1.407 335.130585 19.961 337.146057 1.945 345.114746 4.251 348.128204 0.867 363.125214 100.0 380.152191 11.059 END IONS BEGIN IONS TITLE=CCMSLIB00010151869 PEPMASS=380.152 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=MCE-DRUG NAME=934343-74-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 INCHI=InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 INCHIAUX=WSMQUUGTQYPVPD-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151869 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151869 SCANS=22145 40.346001 1.849 40.348167 1.993 42.237785 1.36 42.240112 1.195 116.106537 2.098 117.110168 1.168 150.066132 8.71 173.524765 1.394 214.066742 1.436 263.883759 7.298 264.88681 9.129 265.881927 2.861 335.130463 3.949 337.144775 2.797 363.124725 100.0 380.151398 70.134003 END IONS BEGIN IONS TITLE=CCMSLIB00010151870 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151870 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151870 SCANS=22146 41.038574 0.143 43.017868 0.164 44.013115 0.19 48.024361 0.195 51.022903 1.244 52.018166 0.464 52.030842 0.169 53.038528 3.441 55.054169 0.288 59.029095 0.13 63.022823 0.698 64.03067 0.148 65.019608 0.188 65.038475 6.016 66.046288 3.641 68.012939 0.458 69.033401 0.264 75.035133 0.207 77.038437 2.454 78.033653 0.275 79.017708 0.408 79.041519 0.945 79.0541 3.479 80.049339 8.479 81.024834 0.165 81.033363 0.673 81.05722 0.424 81.069756 0.566 82.041222 0.2 85.044678 0.143 90.033699 6.006 91.035172 0.18 91.041519 0.804 91.0541 0.239 92.025551 0.993 92.049355 4.126 93.03334 0.393 93.057167 0.361 94.028618 0.336 94.041206 2.127 95.012657 0.278 95.049026 2.457 96.044243 0.235 97.064735 0.164 100.055595 0.152 103.035233 0.176 104.049393 0.202 105.033356 0.268 105.044571 0.457 106.028587 0.931 107.012589 1.057 107.036438 5.368 107.048988 0.338 108.044243 19.813 108.04863 0.184 109.052124 0.967 109.064667 1.393 109.075996 0.138 110.036095 1.955 110.059898 1.369 111.043922 0.398 112.055565 0.241 114.033646 0.147 118.02861 0.926 119.036476 1.151 119.060257 0.866 120.044273 4.499 121.028297 0.742 121.039505 0.292 122.023445 0.556 122.036095 2.596 122.05999 0.234 123.007492 0.266 124.075516 0.309 125.038391 0.171 125.059578 7.705 128.036774 0.541 130.028595 0.142 134.023529 0.357 134.047379 0.199 134.059982 0.474 135.031387 0.235 135.055161 0.51 136.039215 6.982 137.038391 0.168 137.047043 2.154 137.059616 6.976 138.054901 0.472 140.049347 0.415 140.068054 0.647 144.00798 0.22 145.039536 7.135 146.023544 0.859 146.034744 2.4 147.031403 1.478 148.039185 1.857 149.023178 0.147 149.046982 0.344 149.698761 0.139 149.701721 0.235 149.710052 0.322 149.71347 0.317 149.715851 0.894 149.717987 0.433 149.720856 0.245 149.723663 0.325 149.730713 0.196 152.03418 0.187 152.049408 0.174 152.07048 7.005 154.064972 0.229 155.070084 7.654 156.031631 0.405 161.034302 0.143 162.018433 0.799 162.042343 0.33 162.05481 0.3 163.050079 1.604 164.034073 18.007999 164.049362 0.706 164.062576 0.159 164.07048 31.497999 165.044693 0.21 165.065781 1.533 166.065018 0.135 167.060318 0.146 167.072525 0.179 170.060181 0.137 173.034561 1.171 173.519089 0.522 173.52211 0.56 173.524567 0.634 173.52713 0.195 173.529663 0.512 173.535706 0.244 174.018555 2.324 174.042404 1.858 175.050278 0.296 179.060318 0.359 180.029037 0.52 180.065536 4.489 181.075989 0.261 182.059875 0.186 189.029221 0.179 189.065826 8.547 190.013443 0.209 190.049805 1.818 191.045029 3.439 191.060089 0.175 192.05278 0.279 194.071121 0.203 195.055145 0.5 195.073914 4.612 197.094635 0.148 206.068497 0.659 207.055161 0.349 207.076447 0.606 208.06282 0.153 209.070847 0.396 222.066238 0.325 223.074051 0.59 224.081924 0.152 225.089584 0.221 234.066254 0.561 235.074081 0.479 236.081833 0.288 237.065872 0.486 237.089554 0.452 238.061264 0.131 239.081345 0.541 249.089462 0.174 250.061111 0.563 251.068832 1.081 252.07663 0.917 253.060913 0.136 253.084503 0.475 254.0923 1.342 255.076309 0.346 262.061005 0.594 263.068817 2.682 264.076569 0.335 265.060577 0.443 265.084473 0.169 271.107727 0.14 278.055969 0.847 279.063934 2.765 280.071716 7.078 281.092285 0.179 282.087311 10.721 283.095215 1.563 290.055878 0.277 291.063904 0.237 292.071869 0.306 294.050995 0.14 296.102936 0.235 298.118591 23.725 306.050873 0.753 308.055603 0.171 308.066498 27.687 308.087036 0.166 309.07431 7.972 324.069122 0.237 324.074982 0.663 324.079712 0.693 324.097595 100.0 324.115845 0.319 324.120148 0.603 324.126953 0.186 325.101105 0.142 518.164307 7.375 518.253479 0.293 END IONS BEGIN IONS TITLE=CCMSLIB00010151871 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151871 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151871 SCANS=22147 79.054344 0.711 137.059769 2.146 152.07045 1.04 155.070251 4.526 164.070557 18.41 165.065811 1.236 173.519089 1.61 173.524582 1.819 173.529663 1.577 173.535706 0.751 180.06575 2.673 189.06601 5.003 190.049683 0.71 191.045441 1.13 195.074051 1.984 263.069305 0.939 279.064606 0.927 280.07193 3.266 282.087372 1.854 283.095306 0.934 298.118683 15.364 308.066956 12.137 309.074738 6.41 324.097626 100.0 518.164307 22.736 518.253479 0.904 END IONS BEGIN IONS TITLE=CCMSLIB00010151872 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151872 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151872 SCANS=22148 79.054344 1.653 137.059769 4.987 152.07045 2.417 155.070251 10.516 164.070633 42.771 165.065811 2.872 173.519012 3.74 173.524094 4.226 173.535355 1.744 180.06575 6.211 189.066055 11.623 190.049683 1.65 191.045441 2.625 195.074432 2.557 263.069305 2.183 279.064606 2.153 280.07193 7.589 282.087372 4.308 283.095306 2.169 298.118927 10.995 308.066956 28.197001 309.074646 14.891 324.097839 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151873 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151873 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151873 SCANS=22149 173.518158 6.018 173.525101 7.714 173.536118 2.779 298.118652 22.121 324.097565 52.654999 518.164307 100.0 518.253479 3.976 END IONS BEGIN IONS TITLE=CCMSLIB00010151874 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151874 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151874 SCANS=22150 164.070282 4.764 173.52002 1.521 173.529663 1.577 189.065765 1.016 195.073853 1.984 298.118591 15.364 309.075195 1.391 324.097534 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151875 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151875 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151875 SCANS=22151 79.054344 1.653 137.059921 4.987 152.070526 2.344 155.07048 10.516 164.070786 42.771 165.066376 2.872 173.519012 3.74 173.535355 1.744 180.065781 6.211 189.066315 11.623 190.049683 1.65 191.045654 2.625 195.074921 2.557 263.069305 2.183 279.065735 2.153 280.072174 7.589 282.087738 4.308 283.096313 2.169 298.119202 10.995 308.0672 28.197001 309.075073 14.891 324.098206 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151876 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151876 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151876 SCANS=22152 173.518158 6.018 173.536118 2.779 298.118683 22.121 324.097504 52.654999 518.164246 100.0 518.253479 3.976 END IONS BEGIN IONS TITLE=CCMSLIB00010151877 PEPMASS=518.165 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=MCE-DRUG NAME=CEP-32496 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151877 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151877 SCANS=22153 164.07045 4.764 173.52002 1.521 189.066376 1.016 195.074005 1.984 298.118744 15.364 309.075195 1.391 324.097565 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151878 PEPMASS=521.237 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=MCE-DRUG NAME=INCB 3284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25+/m1/s1 INCHIAUX=NXZNYBUBXWWKCP-OTPAQWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151878 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151878 SCANS=22154 41.038605 0.33 42.033852 5.353 43.017826 0.118 47.026871 0.229 50.015079 0.229 51.022903 1.962 52.030724 0.824 53.03854 14.039 54.033791 0.143 55.017799 0.233 55.054199 0.568 57.916504 0.234 65.025887 0.33 65.03849 1.348 66.009888 0.404 67.041542 0.188 67.054123 3.412 68.049339 0.396 70.06498 8.09 74.014969 0.2 75.022789 0.573 76.030655 0.213 77.038429 0.702 78.033707 0.235 78.04631 0.252 79.017715 0.557 79.041527 0.259 79.054092 2.29 80.049332 0.491 81.033379 0.383 81.057182 0.368 87.091446 13.198 87.097366 0.228 89.038437 1.45 90.046265 1.071 91.041557 0.219 91.054115 1.707 92.049355 0.341 93.020775 0.647 93.05719 0.995 94.028725 0.112 94.06501 8.089 95.012596 0.54 95.036469 0.42 95.049034 2.457 96.044281 1.202 97.064697 0.175 97.075928 0.872 98.014954 0.111 102.04628 0.484 103.054108 0.763 104.049339 0.612 104.061974 0.149 105.044579 0.299 105.05722 0.25 105.069778 0.393 106.065018 0.245 107.036446 0.099 107.04911 0.146 108.044304 0.972 108.080696 0.432 109.052086 0.548 110.059906 1.811 113.039627 0.158 115.0541 0.743 116.049385 0.65 116.061935 0.505 117.057175 8.659 117.069748 0.499 118.065025 1.081 119.049072 0.34 119.072868 0.261 119.085426 0.786 120.080719 0.199 122.023537 0.983 122.059921 39.493999 122.06221 0.546 122.065041 0.369 122.068779 0.307 122.080574 0.275 123.035126 0.164 123.067741 1.135 125.019547 0.167 126.046242 0.93 127.054047 0.549 128.049316 2.117 128.06189 2.999 129.044525 0.391 129.057236 0.112 129.069763 2.304 130.064987 3.98 131.049042 0.134 131.0728 0.65 131.085434 0.244 132.044281 2.145 132.056885 0.12 132.080643 0.501 133.052246 0.365 134.059967 0.423 136.039246 3.809 136.075775 0.305 137.047058 1.179 138.054886 0.363 140.049469 0.229 140.070496 0.374 141.057175 0.535 142.064941 0.254 143.072861 0.55 144.080673 3.989 145.025848 1.276 145.052139 4.097 145.064667 1.385 145.088516 1.874 146.059952 2.822 147.067749 2.057 147.08049 0.726 148.075592 0.294 149.083466 0.122 149.712357 0.142 149.714951 0.315 149.718094 0.295 149.720474 0.153 152.049591 0.106 152.070496 5.542 153.057114 0.233 154.064957 3.112 155.060211 0.823 155.072739 0.926 156.080658 3.983 157.052032 0.115 157.088394 0.224 158.059891 3.612 158.096375 0.211 159.067596 0.273 160.075577 15.494 160.111938 0.82 162.091293 0.537 164.070587 0.503 170.059875 0.112 171.067825 0.177 172.075653 8.232 173.021042 6.003 173.083542 11.571 173.522064 0.31 173.524643 0.497 173.527069 0.128 174.09137 0.964 186.091492 0.351 188.088623 0.101 188.094009 0.216 188.096893 0.557 188.098907 0.353 188.106918 100.0 188.116852 0.757 188.119675 0.268 188.122482 0.137 188.147171 0.422 191.094025 0.155 192.101593 0.13 202.047318 0.967 206.117554 20.379 206.129181 0.142 230.042068 0.553 257.164398 0.323 292.202881 0.526 298.117035 0.485 316.127075 2.031 325.100769 0.296 326.10376 0.638 327.105621 0.778 503.227478 0.275 521.236633 10.783 END IONS BEGIN IONS TITLE=CCMSLIB00010151879 PEPMASS=521.237 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=MCE-DRUG NAME=INCB 3284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25+/m1/s1 INCHIAUX=NXZNYBUBXWWKCP-OTPAQWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151879 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151879 SCANS=22155 53.038628 1.6 57.916504 0.395 67.054115 0.657 68.049324 0.669 70.06498 13.662 79.054077 3.573 87.091446 22.288 87.097366 0.385 94.065109 1.649 95.049194 0.465 96.044357 0.549 97.075928 1.473 108.044479 0.538 108.080696 0.73 110.059898 3.059 122.059952 62.355999 122.068779 0.518 122.080574 0.465 123.067719 0.578 129.069977 0.974 132.044479 0.389 132.080673 0.441 136.039261 6.433 136.075943 0.514 145.052383 0.76 145.088776 0.615 146.060135 1.689 147.06781 2.097 147.080627 1.129 152.070602 1.352 156.08078 2.486 158.06015 0.783 160.075638 8.979 160.112 0.973 162.091492 0.87 164.070694 0.427 172.075851 1.702 173.021042 10.138 173.08371 7.975 173.524887 0.84 174.091446 1.254 186.091705 0.59 188.106949 100.0 188.147171 0.713 202.047318 1.633 206.117645 13.81 230.042068 0.934 257.164398 0.545 292.202881 0.888 298.117035 0.82 316.127075 3.43 325.100769 0.5 326.10376 1.077 327.105621 1.313 503.227478 0.465 521.236633 18.209999 END IONS BEGIN IONS TITLE=CCMSLIB00010151880 PEPMASS=521.237 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=MCE-DRUG NAME=INCB 3284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25+/m1/s1 INCHIAUX=NXZNYBUBXWWKCP-OTPAQWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151880 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151880 SCANS=22156 53.038628 2.566 67.054115 1.053 68.049423 1.072 70.065063 21.909 79.054169 5.73 87.091621 22.575001 94.065109 2.645 95.049194 0.746 96.044357 0.881 97.07608 2.362 108.044479 0.863 108.080688 1.17 110.06002 4.905 122.060051 100.0 122.080574 0.746 123.067719 0.928 129.069977 1.562 132.044479 0.624 132.080673 0.707 136.039352 10.317 136.075943 0.825 145.052383 1.218 145.088776 0.986 146.060211 2.708 147.067886 3.363 147.080719 1.81 152.070602 2.168 156.080811 3.987 158.06015 1.256 160.075745 14.399 160.112 1.561 162.091599 1.395 164.070694 0.684 172.075851 2.729 173.021042 16.257999 173.083755 12.79 174.091446 2.01 186.091705 0.946 188.107101 71.260002 202.047333 1.6 206.117767 14.702 257.164764 0.609 326.103119 0.868 327.105255 0.958 END IONS BEGIN IONS TITLE=CCMSLIB00010151881 PEPMASS=521.237 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=MCE-DRUG NAME=INCB 3284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25+/m1/s1 INCHIAUX=NXZNYBUBXWWKCP-OTPAQWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151881 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151881 SCANS=22157 57.916504 2.17 173.524963 4.165 188.106567 21.098 206.117325 8.205 316.126801 6.84 503.225006 2.211 521.236633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151882 PEPMASS=521.237 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=MCE-DRUG NAME=INCB 3284 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc([C@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25+/m1/s1 INCHIAUX=NXZNYBUBXWWKCP-OTPAQWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151882 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151882 SCANS=22158 68.049179 0.434 70.064835 8.013 79.053902 1.858 87.091331 22.288 87.097366 0.385 97.075729 1.13 108.080704 0.506 110.059753 2.629 122.059769 35.320999 122.068779 0.518 136.039093 3.672 146.059875 0.498 147.067505 0.58 147.080429 0.544 156.080658 0.717 160.07547 6.244 162.091324 0.513 173.021057 3.154 173.083572 2.21 173.524811 0.84 174.091431 0.553 188.106903 100.0 188.147171 0.713 202.047318 1.633 206.117599 13.81 230.042068 0.934 257.164124 0.545 292.202881 0.888 298.117035 0.82 316.127167 3.43 325.100769 0.5 326.104065 1.077 327.105804 1.313 503.229645 0.465 521.237183 0.783 END IONS BEGIN IONS TITLE=CCMSLIB00010151883 PEPMASS=228.093 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=MCE-DRUG NAME=osilodrostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1 INCHI=InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 INCHIAUX=USUZGMWDZDXMDG-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151883 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151883 SCANS=22159 52.0182 0.677 53.026402 0.045 53.038536 0.08 54.033813 10.77 54.037693 0.226 54.039928 0.11 57.013519 0.495 57.021179 0.162 57.024765 0.237 59.029156 0.043 61.007271 0.016 62.015083 0.01 63.022919 0.061 64.018173 0.019 68.036896 0.039 69.04467 0.145 80.049538 0.171 81.013474 0.174 81.044548 100.0 81.049812 1.842 81.053169 1.581 81.055618 0.986 81.058868 0.409 81.062294 0.229 81.065384 0.129 81.068542 0.084 81.071999 0.046 81.075195 0.036 82.008743 0.029 82.052658 0.036 83.029129 0.172 87.022881 0.03 88.018181 0.068 93.044769 0.239 94.052612 0.386 97.04483 0.097 98.24369 0.029 98.261002 0.036 98.273827 0.028 99.055283 2.322 107.029144 1.384 107.033249 0.01 107.060379 0.083 108.024376 0.098 113.038521 0.02 114.033768 0.033 126.034821 0.037 131.029129 0.01 133.044983 0.74 134.016418 0.058 134.040207 10.957 134.042618 0.018 134.045914 0.017 134.049271 0.212 134.058807 0.079 134.064255 0.09 134.071121 0.043 140.049728 0.42 149.71405 0.017 149.716644 0.03 152.051071 0.265 154.065323 0.054 158.040482 0.378 160.056076 0.672 184.056519 0.068 186.059525 0.126 201.08316 0.062 202.090118 0.029 227.088242 0.035 228.024597 0.162 228.04039 0.516 228.051056 0.442 228.09346 76.130997 228.136032 0.444 228.146744 0.579 228.162003 0.197 228.17717 0.124 228.192093 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010151884 PEPMASS=228.093 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=MCE-DRUG NAME=osilodrostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1 INCHI=InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 INCHIAUX=USUZGMWDZDXMDG-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151884 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151884 SCANS=22160 52.0182 0.677 53.026402 0.045 53.038536 0.08 54.033813 10.77 54.037693 0.226 54.039928 0.11 57.021179 0.162 57.024765 0.237 68.036896 0.039 69.04467 0.145 80.049538 0.171 81.044548 100.0 81.049812 1.842 81.053169 1.581 81.055618 0.986 81.058868 0.409 81.062294 0.229 81.065384 0.129 81.068542 0.084 81.071999 0.046 81.075195 0.036 82.052658 0.036 83.029205 0.063 93.044769 0.239 94.052612 0.386 97.044968 0.097 98.24369 0.029 98.261002 0.036 98.273827 0.028 99.055283 2.322 107.029282 1.384 107.060394 0.083 108.024452 0.057 126.034538 0.03 133.045135 0.74 134.016418 0.058 134.040298 10.957 134.049271 0.212 134.058807 0.079 134.064255 0.09 134.071121 0.043 140.049835 0.42 152.051071 0.265 154.065323 0.054 158.040527 0.378 160.056152 0.672 184.056519 0.068 186.059525 0.126 201.08316 0.062 202.090118 0.029 227.088242 0.035 228.024597 0.162 228.04039 0.516 228.051056 0.442 228.09346 76.130997 228.136032 0.444 228.146744 0.579 228.162003 0.197 228.17717 0.124 228.192093 0.07 END IONS BEGIN IONS TITLE=CCMSLIB00010151885 PEPMASS=228.093 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=MCE-DRUG NAME=osilodrostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1 INCHI=InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 INCHIAUX=USUZGMWDZDXMDG-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151885 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151885 SCANS=22161 52.0182 0.677 53.026402 0.045 53.038536 0.08 54.033813 10.77 54.037693 0.226 54.039928 0.11 68.036896 0.039 69.044693 0.145 80.049538 0.171 81.044579 100.0 81.049767 1.842 81.053253 1.581 81.055618 0.986 81.058884 0.409 81.062378 0.229 81.065353 0.129 81.068542 0.084 81.072044 0.046 81.075195 0.036 82.052658 0.036 83.029205 0.063 93.044769 0.239 94.052612 0.386 97.044968 0.097 98.24369 0.029 98.261002 0.036 98.273827 0.028 99.055367 2.322 107.029282 1.384 107.060394 0.083 108.024452 0.057 126.034538 0.03 133.045135 0.74 134.016418 0.058 134.040298 10.957 134.049271 0.212 134.058807 0.079 134.064255 0.09 134.071121 0.043 140.049835 0.42 152.051071 0.265 154.065323 0.054 158.040527 0.378 160.056198 0.672 184.056519 0.068 186.059525 0.126 201.08316 0.062 228.094391 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010151886 PEPMASS=228.093 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=MCE-DRUG NAME=osilodrostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1 INCHI=InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 INCHIAUX=USUZGMWDZDXMDG-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151886 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151886 SCANS=22162 54.033756 0.19 57.021179 0.212 57.024765 0.311 69.044571 0.057 81.044472 47.195 81.049904 1.198 81.052986 0.865 81.055626 0.459 81.058838 0.183 81.062073 0.115 81.06546 0.065 81.071899 0.028 99.05513 1.497 134.040298 0.527 160.055923 0.177 202.090118 0.038 227.088242 0.046 228.024597 0.213 228.04039 0.678 228.051056 0.58 228.09346 100.0 228.136032 0.583 228.146744 0.76 228.162003 0.259 228.17717 0.163 228.192093 0.092 END IONS BEGIN IONS TITLE=CCMSLIB00010151887 PEPMASS=228.093 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=MCE-DRUG NAME=osilodrostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1 INCHI=InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 INCHIAUX=USUZGMWDZDXMDG-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151887 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151887 SCANS=22163 52.018204 0.677 53.026417 0.045 53.038563 0.08 54.033817 10.749 54.036865 0.226 54.038509 0.196 54.039909 0.11 68.036934 0.039 69.044693 0.145 80.04953 0.171 81.044579 100.0 81.049782 1.842 81.053238 1.442 81.055649 0.986 81.058868 0.409 81.062492 0.229 81.065323 0.085 81.068512 0.084 81.075195 0.036 82.05262 0.032 83.029198 0.063 93.044754 0.231 94.052635 0.386 97.044983 0.094 98.24369 0.029 98.261002 0.036 98.273827 0.028 99.055367 2.322 107.029297 1.384 107.060356 0.08 108.024498 0.057 126.034538 0.03 133.045135 0.74 134.016495 0.058 134.040298 10.957 134.04924 0.212 134.058731 0.074 134.064316 0.09 134.071121 0.043 140.049866 0.42 152.051056 0.265 154.065475 0.046 158.040558 0.378 160.056198 0.672 184.056519 0.066 186.059479 0.126 201.083038 0.062 228.094345 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010151888 PEPMASS=562.187 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=MCE-DRUG NAME=1554458-53-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151888 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151888 SCANS=22164 65.025986 3.591 77.038551 3.799 78.046394 4.589 79.054169 2.621 89.038551 5.664 90.046364 3.177 91.054169 4.697 92.036827 1.95 95.049118 4.025 102.046333 2.308 103.054176 28.531 104.061996 4.194 105.069817 19.166 115.054199 8.902 116.049385 5.323 116.062035 5.427 117.057266 68.106003 118.065063 8.6 127.054146 2.005 128.049393 3.822 128.062057 6.096 129.057297 2.254 129.069855 3.519 130.065109 33.587002 131.072952 3.955 132.080734 28.889999 140.049484 6.227 145.064713 3.972 149.700821 4.623 149.705261 3.069 149.708145 2.769 149.710541 2.289 149.714828 10.687 149.717758 5.746 149.720749 1.748 149.723267 3.642 149.725281 6.745 149.729553 2.385 149.747284 1.693 153.057281 1.663 154.065079 11.788 155.060287 4.712 155.072784 2.628 157.076004 1.869 159.025208 7.302 164.049591 3.284 166.052551 3.165 167.060532 2.317 168.068375 3.269 173.521088 6.509 173.524277 10.999 173.526642 4.678 173.528946 7.306 179.060547 3.454 180.06839 2.155 181.076096 13.63 182.071381 2.408 182.084045 28.424 183.079285 2.76 183.091827 19.259001 184.08696 18.052999 184.099777 3.53 185.071152 2.323 185.107468 3.938 193.063522 4.799 194.071411 9.99 205.076477 1.731 206.071259 2.206 207.079178 2.641 208.087143 49.509998 209.070847 1.751 209.094986 38.198002 210.066269 3.606 210.102737 36.657001 217.063782 1.779 218.071381 2.076 222.090485 4.925 224.118668 2.132 235.09877 5.44 236.081924 2.387 236.105957 14.771 237.113724 100.0 238.077744 4.262 250.085327 1.725 251.092743 3.186 251.129395 16.41 252.093201 3.322 319.117065 5.41 347.111511 36.5 347.147766 2.445 409.112122 5.186 477.135803 5.518 562.188965 46.216 END IONS BEGIN IONS TITLE=CCMSLIB00010151889 PEPMASS=562.187 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=MCE-DRUG NAME=1554458-53-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151889 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151889 SCANS=22165 159.025208 15.799 173.519836 14.084 173.523972 23.798 173.529297 15.809 182.084457 9.383 184.086823 14.695 194.071854 8.349 208.087189 13.906 209.095062 33.806999 210.102783 11.844 222.090485 10.657 235.09877 11.771 236.106277 12.369 237.113968 69.612999 251.129623 16.086 319.117065 11.705 347.112061 32.953999 409.112122 11.222 477.135803 11.94 562.188965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151890 PEPMASS=562.187 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=MCE-DRUG NAME=1554458-53-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151890 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151890 SCANS=22166 159.025208 22.695 173.524109 34.186001 173.529297 22.709999 182.084457 13.479 184.086823 21.108999 194.071854 11.994 208.087189 19.976 209.095062 48.564999 210.102783 17.014 222.090485 15.309 235.09877 16.909 236.106277 17.768999 237.113968 100.0 251.129623 23.108 319.117065 16.813999 347.112061 47.339001 409.112122 16.120001 477.135803 17.153 END IONS BEGIN IONS TITLE=CCMSLIB00010151891 PEPMASS=562.187 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=MCE-DRUG NAME=1554458-53-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151891 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151891 SCANS=22167 173.519836 14.084 173.523743 15.508 562.188965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151892 PEPMASS=562.187 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=MCE-DRUG NAME=1554458-53-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151892 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151892 SCANS=22168 159.025101 14.917 173.529984 19.393999 182.084274 13.818 184.086807 18.962 194.072525 10.846 208.087234 14.412 209.095139 43.41 210.102798 16.360001 222.091202 14.039 235.09877 15.352 236.106049 15.806 237.114014 100.0 251.128693 19.747 319.117065 18.174999 347.111572 51.171001 409.113342 17.424999 477.136322 18.541 END IONS BEGIN IONS TITLE=CCMSLIB00010151894 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151894 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151894 SCANS=22170 41.038654 0.182 42.03392 0.284 44.049557 0.118 53.038658 0.176 54.033875 0.121 55.054283 0.598 56.049541 0.374 57.069851 0.109 62.783112 0.087 65.038605 0.632 65.783096 0.099 67.041687 0.156 67.054237 13.67 68.049461 0.341 69.069901 0.96 70.065086 0.097 79.05423 2.758 80.049469 0.399 81.044731 1.235 81.057312 0.237 81.069878 2.192 82.065132 0.916 83.029121 0.17 84.08078 1.23 91.054222 0.27 93.05735 0.149 93.069855 0.152 94.065109 1.367 95.049133 0.387 95.060387 1.005 95.072952 0.764 95.085526 0.433 96.080765 5.533 97.088593 0.106 98.09642 0.328 99.022881 0.205 105.069992 0.164 106.065155 0.576 107.07296 0.92 108.068207 1.568 108.080765 0.604 109.044815 0.987 109.088631 0.231 110.09642 3.334 111.091713 0.715 115.054031 0.299 119.049126 0.18 121.0448 0.54 121.075935 0.682 122.096542 0.324 123.091675 5.99 127.035408 6.778 129.044708 0.226 129.051056 0.184 133.044815 1.307 135.09169 5.705 136.055771 1.174 136.099533 3.668 139.035446 0.282 140.030701 0.282 140.043259 0.559 141.051086 2.516 142.046326 0.74 147.035355 0.119 149.706055 0.239 149.713181 0.266 149.71608 0.52 149.718567 0.286 149.720871 0.119 149.731552 0.135 151.0354 0.601 153.038528 0.512 153.051041 2.605 154.04631 1.261 156.06192 10.845 160.973434 0.996 164.043289 0.475 165.051025 0.319 165.069992 0.203 166.046524 0.36 168.062088 1.472 170.077805 0.1 171.07283 0.087 173.518539 0.359 173.521347 0.113 173.524017 0.419 173.526779 0.149 177.051208 1.786 179.054352 0.136 179.066849 1.076 180.062134 0.217 181.06987 0.157 183.073288 0.216 185.076141 0.098 190.059082 0.146 191.067657 0.157 192.062195 0.368 193.082458 0.121 194.077728 0.343 197.076111 0.179 202.059402 0.087 205.082581 0.53 206.07782 0.737 214.102707 0.246 217.082962 0.195 218.077698 0.103 220.093628 0.307 222.096542 0.118 222.109146 18.801001 222.122101 0.103 223.117264 0.089 230.077759 0.089 231.149506 0.986 232.093597 0.329 234.101929 0.089 234.109192 13.363 235.104324 0.167 235.116333 0.342 246.109085 0.279 248.112167 0.148 250.127792 0.108 251.120453 0.17 251.123749 0.2 251.129623 0.35 251.135605 37.216 251.150604 0.105 252.113037 0.215 252.14006 0.137 261.118927 0.154 263.119049 0.249 263.128998 0.464 263.13562 43.587002 263.152374 0.251 279.130859 1.533 307.042389 0.584 307.125427 100.0 307.156433 1.733 307.189667 0.596 307.209106 0.72 307.232666 0.297 307.256104 0.199 308.129059 0.306 327.988983 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010151895 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151895 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151895 SCANS=22171 67.054222 1.316 79.05423 0.963 81.044762 0.284 81.069832 0.767 82.065147 0.485 84.080772 1.23 94.064941 0.353 95.060539 0.183 95.08551 0.433 96.080757 4.911 98.09642 0.316 105.070129 0.141 106.065323 0.303 107.072975 0.663 108.068161 0.305 108.080612 0.287 110.096413 3.334 111.091736 0.715 115.053856 0.261 121.075531 0.229 122.096817 0.318 123.091675 5.99 127.035629 0.861 133.044662 0.144 135.091721 1.36 136.099533 3.544 141.05127 0.431 142.046234 0.358 151.035019 0.139 153.051041 1.216 154.046341 0.849 156.06192 2.091 160.973495 0.996 165.050613 0.146 166.046844 0.191 168.062119 1.472 173.518539 0.359 173.523224 0.407 177.051193 0.41 179.067001 0.339 183.073441 0.21 191.068283 0.157 192.062759 0.166 197.075989 0.146 205.082657 0.51 206.077927 0.457 214.102631 0.235 217.083237 0.195 220.09375 0.307 222.109238 18.801001 231.14949 0.986 234.109238 13.363 235.115738 0.342 246.10907 0.279 251.135651 37.216 252.113037 0.215 252.14006 0.137 261.118927 0.154 263.135681 31.459999 279.13089 0.29 307.042389 0.584 307.125397 100.0 307.156433 1.733 307.189667 0.596 307.209106 0.72 307.232666 0.297 307.256104 0.199 308.129059 0.306 327.988983 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010151896 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151896 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151896 SCANS=22172 67.054222 3.537 79.05423 2.589 81.044762 0.763 81.069832 2.061 82.065147 1.303 84.080772 3.304 94.064941 0.948 95.060539 0.491 95.08551 1.165 96.080757 13.197 98.09642 0.848 105.070129 0.38 106.065323 0.814 107.072975 1.781 108.068161 0.82 108.080612 0.77 110.096413 8.96 111.091736 1.923 115.053856 0.702 121.075531 0.615 122.096817 0.855 123.091675 16.096001 127.035629 2.313 133.044662 0.387 135.091721 3.654 136.099533 9.523 141.05127 1.158 142.046234 0.961 151.035019 0.372 153.051041 3.268 154.046341 2.281 156.06192 5.618 160.973495 2.676 165.050613 0.392 166.046844 0.513 168.062119 3.955 173.523758 1.028 177.051193 1.1 179.067001 0.911 183.073441 0.564 191.068283 0.423 192.062759 0.445 197.075989 0.393 205.082657 1.372 206.077927 1.227 214.102631 0.631 217.083237 0.525 220.09375 0.824 222.109238 50.518002 234.109238 35.905998 235.115738 0.92 246.10907 0.749 251.135605 100.0 252.113037 0.578 252.14006 0.369 261.118927 0.414 263.135651 84.533997 279.130707 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010151897 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151897 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151897 SCANS=22173 160.973572 0.182 173.522736 0.407 231.149338 0.986 251.135666 2.464 263.135345 8.151 307.041931 0.553 307.125153 100.0 307.156433 1.733 307.189392 0.596 307.208832 0.72 307.232452 0.297 307.256104 0.199 308.12973 0.205 327.988922 0.431 END IONS BEGIN IONS TITLE=CCMSLIB00010151898 PEPMASS=558.231 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=MCE-DRUG NAME=MK-3207 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 INCHIAUX=AZAANWYREOQRFB-SETSBSEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151898 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151898 SCANS=22174 160.973419 0.247 173.518539 0.408 231.149658 1.057 251.135818 9.834 263.135803 28.448999 279.131012 0.331 307.042847 0.664 307.125702 100.0 307.190308 0.279 307.209442 0.718 307.232971 0.266 308.128632 0.349 327.989044 0.466 END IONS BEGIN IONS TITLE=CCMSLIB00010151899 PEPMASS=604.26 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=MCE-DRUG NAME=MRTX849 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2c(Cl)ccc4)C3)C[C@@H]1CC#N INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 INCHIAUX=PEMUGDMSUDYLHU-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151899 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151899 SCANS=22175 41.026119 0.054 41.038662 0.303 42.033905 16.228001 44.049549 2.228 53.038616 0.461 54.033867 0.186 55.041702 0.212 55.05426 7.607 56.049511 6.313 57.057335 0.856 58.065166 0.091 65.038582 0.109 67.041649 0.147 67.05423 0.386 68.049454 4.098 69.069862 0.309 70.065102 31.566 70.067352 0.28 70.06942 0.055 79.054199 0.195 80.049446 1.069 81.057274 1.24 82.065117 1.31 83.07296 1.147 94.065125 0.226 96.08075 5.003 98.089478 0.063 98.092651 0.346 98.096375 100.0 98.099388 1.026 98.102798 0.536 98.107841 0.605 98.110947 0.384 98.115578 0.173 173.522888 0.186 173.527451 0.26 173.530396 0.214 END IONS BEGIN IONS TITLE=CCMSLIB00010151900 PEPMASS=604.26 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=MCE-DRUG NAME=MRTX849 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2c(Cl)ccc4)C3)C[C@@H]1CC#N INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 INCHIAUX=PEMUGDMSUDYLHU-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151900 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151900 SCANS=22176 55.054077 0.773 56.049393 0.624 68.04924 0.37 70.064926 8.229 96.080566 1.156 98.096237 100.0 98.102966 1.261 98.107841 1.423 98.110947 0.904 98.115578 0.407 173.522888 0.437 173.527451 0.612 173.530396 0.504 END IONS BEGIN IONS TITLE=CCMSLIB00010151901 PEPMASS=604.26 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=MCE-DRUG NAME=MRTX849 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2c(Cl)ccc4)C3)C[C@@H]1CC#N INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 INCHIAUX=PEMUGDMSUDYLHU-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151901 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151901 SCANS=22177 55.054077 1.056 56.049393 0.852 68.04924 0.506 70.064919 11.232 96.080513 1.578 98.096222 100.0 98.102951 1.244 98.107803 1.312 98.110901 0.928 173.527451 0.836 END IONS BEGIN IONS TITLE=CCMSLIB00010151902 PEPMASS=604.26 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=MCE-DRUG NAME=MRTX849 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2c(Cl)ccc4)C3)C[C@@H]1CC#N INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 INCHIAUX=PEMUGDMSUDYLHU-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151902 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151902 SCANS=22178 70.064964 0.511 96.080681 0.477 98.096245 100.0 98.102997 1.261 98.107857 1.423 98.110939 0.904 98.115578 0.407 173.530396 0.504 END IONS BEGIN IONS TITLE=CCMSLIB00010151903 PEPMASS=604.26 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=MCE-DRUG NAME=MRTX849 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2c(Cl)ccc4)C3)C[C@@H]1CC#N INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 INCHIAUX=PEMUGDMSUDYLHU-ZEQRLZLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151903 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151903 SCANS=22179 70.064964 0.88 96.080566 1.108 98.096237 100.0 98.102951 1.281 98.107849 1.401 98.111008 0.774 173.522888 0.662 END IONS BEGIN IONS TITLE=CCMSLIB00010151904 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151904 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151904 SCANS=22180 40.133617 1.396 40.135742 0.901 41.038494 11.238 41.041073 0.308 43.017879 0.161 43.054131 16.893999 43.056324 0.603 53.00206 0.177 55.054111 0.463 65.038536 0.804 66.046371 0.32 67.041588 0.19 67.054153 0.147 68.049141 0.169 70.064888 13.663 70.069298 0.221 70.071686 0.252 71.085251 100.0 71.090019 2.198 71.092278 2.32 71.094414 1.005 71.097107 0.466 79.04158 0.228 80.0494 0.132 84.080505 0.252 89.03849 0.081 91.054199 0.127 92.049309 3.511 93.057228 2.936 94.065041 1.516 95.049133 0.114 106.065025 0.671 107.072868 0.138 110.059982 0.149 116.070435 0.876 117.057236 0.102 118.065079 0.167 120.080643 2.59 138.07901 0.159 138.091217 5.592 149.713638 0.259 149.716248 0.372 149.718781 0.145 168.13855 1.836 173.516464 0.161 173.519669 0.194 173.523788 0.245 173.526825 0.203 173.533096 0.15 196.13324 0.798 233.128983 0.435 235.144394 6.894 333.217499 3.74 361.106415 0.421 361.212097 62.842999 361.294067 0.205 361.318756 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010151905 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151905 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151905 SCANS=22181 40.133617 1.396 40.135742 0.901 41.038494 11.238 41.041073 0.308 43.017879 0.161 43.054131 16.893999 43.056324 0.603 53.00206 0.177 55.054111 0.463 68.049141 0.169 70.064865 13.663 70.069298 0.221 70.071686 0.252 71.085251 100.0 71.090019 2.198 71.092278 2.32 71.094414 1.005 71.097107 0.466 84.080505 0.252 92.04921 3.511 116.070396 0.876 120.080559 2.59 138.07901 0.159 138.091156 5.542 168.13855 1.836 173.516464 0.161 173.519669 0.194 173.524582 0.245 173.526901 0.203 173.533096 0.15 196.13324 0.798 233.128983 0.435 235.144501 6.894 333.217499 3.74 361.106415 0.421 361.212097 62.842999 361.294067 0.205 361.318756 0.488 END IONS BEGIN IONS TITLE=CCMSLIB00010151906 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151906 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151906 SCANS=22182 41.038506 17.052999 41.041595 0.434 43.054153 25.635 43.056339 0.835 53.00206 0.269 55.054108 0.702 68.049141 0.257 70.064896 20.732 70.06929 0.335 70.071846 0.382 71.085281 100.0 71.089958 1.786 71.092316 1.89 71.094414 0.969 71.097176 0.395 84.08046 0.293 92.049248 5.327 116.07058 0.833 120.080566 3.93 138.091217 7.018 173.516464 0.245 173.519714 0.257 173.533096 0.228 235.144836 0.799 END IONS BEGIN IONS TITLE=CCMSLIB00010151907 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151907 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151907 SCANS=22183 40.133617 2.221 40.135742 1.434 41.038708 1.135 43.054272 1.464 71.085526 34.411999 120.081017 0.473 138.091599 0.496 168.138641 2.921 173.524582 0.39 196.133392 1.271 233.129547 0.409 235.144531 7.523 333.217499 5.951 361.106415 0.67 361.212097 100.0 361.294067 0.326 361.318756 0.777 END IONS BEGIN IONS TITLE=CCMSLIB00010151908 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151908 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151908 SCANS=22184 41.038452 7.196 41.040588 0.308 43.017879 0.161 43.054085 12.926 43.056313 0.603 55.054115 0.193 70.064819 8.454 70.069313 0.183 70.071419 0.155 71.085175 100.0 71.090057 2.198 71.092255 2.32 71.094414 1.005 71.097069 0.466 84.080544 0.252 92.049118 1.53 116.070282 0.876 120.08049 2.373 138.07901 0.159 138.091095 5.542 168.138214 0.511 173.519623 0.194 173.526901 0.203 196.132538 0.169 233.128647 0.435 235.14447 6.894 333.217438 0.164 361.212341 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010151909 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151909 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151909 SCANS=22185 41.038506 17.052999 41.040657 0.382 41.041595 0.434 43.054157 25.635 43.056339 0.835 43.057343 0.621 55.054108 0.702 68.049141 0.257 70.064896 20.732 70.06929 0.335 70.071846 0.382 71.085281 100.0 71.089958 1.786 71.092316 1.89 71.094414 0.969 71.097176 0.395 92.049263 5.327 116.07058 0.833 120.080582 3.93 138.091232 7.018 173.519714 0.257 235.144836 0.799 END IONS BEGIN IONS TITLE=CCMSLIB00010151910 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151910 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151910 SCANS=22186 40.133617 2.221 40.135742 1.434 41.038708 1.135 43.054348 1.464 71.085564 34.411999 120.081017 0.473 138.091599 0.496 168.138641 2.921 173.52475 0.39 196.133392 1.271 233.129547 0.409 235.144531 7.523 333.217499 5.951 361.106415 0.67 361.212097 100.0 361.294067 0.326 361.318756 0.777 END IONS BEGIN IONS TITLE=CCMSLIB00010151911 PEPMASS=361.212 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=MCE-DRUG NAME=186452-09-5 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 INCHIAUX=OQAHHWOPVDDWHD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151911 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151911 SCANS=22187 41.038448 7.196 41.040588 0.308 43.017879 0.161 43.054081 12.926 43.056313 0.603 43.05732 0.392 55.054115 0.193 70.064812 8.454 70.069313 0.183 70.071419 0.155 71.085167 100.0 71.090057 2.198 71.092255 2.32 71.094414 1.005 71.097069 0.466 92.049118 1.53 116.070282 0.876 120.080475 2.373 138.07901 0.159 138.09108 5.542 168.138214 0.511 173.526901 0.203 196.132538 0.169 233.128647 0.435 235.144455 6.894 333.217438 0.164 361.212341 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010151912 PEPMASS=376.088 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=MCE-DRUG NAME=891494-64-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1 INCHIAUX=GMIZZEXBPRLVIV-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151912 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151912 SCANS=22188 41.786335 0.557 41.788506 0.564 42.033916 2.36 43.029182 0.469 44.049435 0.493 51.022964 0.71 52.018188 0.307 52.03083 0.948 53.038616 0.326 54.033882 3.882 60.028141 0.221 64.018097 0.274 65.025993 0.195 66.033821 2.091 67.029083 0.662 67.041672 0.427 68.036972 0.253 68.049484 2.004 69.044708 0.202 70.064964 8.815 75.022858 0.671 76.018112 0.36 77.013351 0.466 78.033813 4.495 79.02906 0.627 79.041664 3.219 79.054153 0.239 80.036919 0.248 80.049477 1.249 81.044716 0.413 82.052505 0.622 83.060303 0.561 84.080612 2.197 90.033737 0.236 91.028999 0.197 91.0541 0.441 92.036896 0.347 92.0495 0.24 93.044724 2.113 93.05735 0.288 94.052551 0.367 94.065086 0.656 95.036606 0.175 95.048737 0.624 95.060387 2.163 96.044365 0.396 97.039604 0.192 97.052292 0.467 102.033745 0.901 103.028999 0.322 104.024261 0.306 104.036873 0.231 104.049423 0.774 105.044739 5.258 106.039978 0.49 106.052513 2.302 107.047791 0.521 107.060425 0.394 108.055626 1.215 109.063362 0.987 110.06002 0.89 114.033791 0.46 116.03685 0.216 117.044632 0.541 118.039963 1.493 118.052528 0.463 119.047783 0.869 119.060371 1.339 120.044327 0.314 120.055634 7.104 121.039627 0.394 121.050858 0.526 121.063469 2.603 121.075935 0.467 122.058517 0.263 122.071274 0.395 123.07888 0.191 129.044662 3.406 130.039948 0.9 130.052567 0.525 131.035248 0.238 131.047852 0.455 131.060379 1.231 132.043076 0.288 132.055664 0.801 133.05069 0.206 133.063461 0.866 134.071228 0.376 135.055267 0.238 135.066422 0.555 135.079208 0.558 136.050568 0.292 142.039902 0.548 142.052643 0.333 143.047806 0.448 143.060425 0.311 144.055618 2.477 145.050873 3.065 145.063553 0.384 145.076141 0.185 146.058701 0.533 146.071259 1.724 147.066437 0.93 147.07901 0.49 148.074142 0.239 149.703232 0.244 149.710144 0.417 149.712769 1.011 149.715652 1.167 149.718292 0.682 149.720673 0.407 149.725662 0.309 153.053253 0.364 154.039932 1.322 155.047882 0.388 155.060471 0.232 156.043106 1.302 156.055573 7.428 156.068283 0.218 157.050903 1.176 157.063477 0.896 158.058716 1.632 158.071304 2.876 159.055283 0.182 159.066528 1.78 159.079117 0.582 160.050659 0.25 160.061829 0.198 160.074417 2.133 160.08696 0.491 161.082169 0.492 162.077423 0.284 163.08522 1.956 164.093216 0.468 167.047928 0.395 168.043167 0.392 168.055664 0.747 169.050934 0.873 169.063522 0.329 170.058762 0.352 170.07135 1.346 171.066605 12.114 171.079132 0.239 172.061859 0.28 172.074402 2.119 172.087051 0.559 173.069702 0.282 173.082352 5.969 173.521881 0.432 173.524551 0.629 173.526596 0.22 174.053772 0.203 174.077194 1.058 174.089951 0.412 180.055695 0.244 181.05098 3.485 181.06366 0.213 182.058853 1.739 182.071365 0.426 183.054047 0.22 183.06665 10.737 184.061844 1.114 184.074463 10.753 185.069763 0.191 185.082291 6.422 186.077454 2.971 186.090149 1.419 187.085266 0.611 187.097992 1.66 188.093063 0.894 192.043091 0.578 193.050919 0.178 194.058762 0.347 194.071579 0.191 195.066589 1.368 196.061859 1.507 196.074387 0.272 196.087143 0.357 197.069702 2.178 197.08223 2.777 198.066833 0.19 198.077499 26.344999 198.089951 1.906 199.061584 0.714 199.085327 1.229 199.098053 2.153 200.093155 2.255 201.100967 0.272 202.108551 0.225 208.062012 1.584 208.0746 0.243 209.069839 2.166 209.082397 0.763 210.077606 1.645 211.085449 0.522 211.097855 0.48 212.093323 5.476 212.106033 0.275 213.088531 0.49 213.101013 0.711 213.113708 0.77 214.108932 1.627 221.069824 0.231 222.077667 2.801 222.090103 0.262 223.072998 0.205 223.085434 0.302 223.097977 1.723 224.08075 3.766 224.093109 1.031 224.105881 0.453 225.088669 4.002 225.101242 0.428 226.09639 0.798 226.109177 1.236 227.104248 1.527 227.116684 0.328 228.012924 0.276 228.112091 27.549999 228.124847 0.692 234.07756 0.198 236.093155 0.267 237.088516 1.153 238.096283 0.914 238.108948 0.401 238.993164 0.494 239.104202 11.358 240.093277 0.298 240.097412 0.569 240.100677 0.63 240.111984 100.0 240.124207 3.819 241.119873 18.775 241.131424 0.285 242.127472 1.099 243.123581 0.48 247.981842 0.244 250.992538 0.442 251.104141 0.868 252.013 1.369 252.112366 1.069 253.120026 2.906 254.127945 4.726 255.135284 0.879 265.119934 1.01 266.127716 1.209 267.135529 14.542 268.130554 0.547 268.143158 2.121 269.141022 0.813 269.150208 0.508 279.023132 0.764 282.147095 0.87 289.008057 0.516 293.040894 0.492 296.162964 0.86 297.170654 6.841 305.017792 0.498 306.026398 0.523 307.030884 1.738 319.030762 1.039 347.062012 9.975 376.043823 0.434 376.089264 35.082001 END IONS BEGIN IONS TITLE=CCMSLIB00010151913 PEPMASS=376.088 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=MCE-DRUG NAME=891494-64-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1 INCHIAUX=GMIZZEXBPRLVIV-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151913 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151913 SCANS=22189 41.786335 1.179 41.788506 1.193 44.049435 1.043 70.064964 18.652 84.080612 4.648 91.0541 0.934 106.051773 0.837 120.055473 1.406 121.075859 0.989 146.070786 0.896 147.066055 0.936 160.074356 1.009 163.085297 1.896 164.093216 0.991 172.073944 1.411 173.082306 1.82 173.523682 1.032 174.077194 2.238 183.066879 0.968 184.074402 4.66 185.082321 2.409 186.090378 1.201 197.082199 1.325 198.077545 7.391 199.099426 1.213 200.093231 2.952 209.070099 2.514 212.093582 2.716 214.108978 1.883 224.091904 1.223 225.088898 2.534 226.109299 2.616 227.104462 1.87 228.11232 24.655001 238.993454 0.991 239.104279 10.963 240.112335 100.0 241.120148 21.239 242.127243 2.266 243.123581 1.015 250.992538 0.935 252.013 2.898 252.11348 1.101 253.120056 6.149 254.127945 10.0 255.135284 1.859 265.120117 1.833 266.127808 2.333 267.135773 17.476 268.142914 2.995 269.141022 1.72 269.150208 1.075 279.023132 1.616 282.147095 1.841 289.008057 1.092 293.040894 1.04 296.162964 1.82 297.170654 14.475 305.017792 1.054 306.026398 1.108 307.030884 3.678 319.030762 2.199 347.062012 21.106001 376.043823 0.918 376.089264 74.231003 END IONS BEGIN IONS TITLE=CCMSLIB00010151914 PEPMASS=376.088 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=MCE-DRUG NAME=891494-64-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1 INCHIAUX=GMIZZEXBPRLVIV-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151914 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151914 SCANS=22190 44.049435 1.966 70.064873 35.164001 84.080528 8.763 91.0541 1.76 106.051773 1.577 120.055473 2.652 121.075859 1.865 146.070786 1.689 147.066055 1.764 160.074356 1.902 163.085297 3.575 164.093216 1.869 172.073944 2.66 173.082306 3.432 174.077194 4.219 183.066879 1.825 184.074402 8.785 185.082321 4.541 186.090378 2.265 197.082199 2.497 198.077545 13.934 199.099426 2.287 200.093231 5.565 209.070099 4.739 212.093582 5.12 214.108978 3.55 224.091904 2.305 225.088898 4.777 226.109299 4.932 227.104462 3.526 228.112335 30.246 238.993454 1.868 239.104401 20.669001 240.112411 100.0 241.120148 40.042999 242.12706 3.773 250.992538 1.763 252.013 5.463 252.11348 2.076 253.119949 11.593 254.127975 8.631 255.135422 3.505 265.120087 3.375 267.135834 27.954 268.142242 3.603 269.150208 2.026 279.023132 3.047 282.146881 2.212 289.008057 2.059 296.16394 2.432 305.017792 1.986 306.026398 2.088 347.062561 5.752 END IONS BEGIN IONS TITLE=CCMSLIB00010151915 PEPMASS=376.088 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=MCE-DRUG NAME=891494-64-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1 INCHIAUX=GMIZZEXBPRLVIV-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151915 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151915 SCANS=22191 41.786335 1.589 41.788506 1.608 70.064911 2.08 173.523682 1.391 228.112366 4.264 240.11235 20.584999 241.120422 1.316 254.12825 2.249 266.126862 1.173 267.134766 1.251 296.161957 1.588 297.170685 19.5 307.030975 3.634 319.031189 1.623 347.062347 13.025 376.043823 1.236 376.089264 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151916 PEPMASS=376.088 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=MCE-DRUG NAME=891494-64-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1 INCHIAUX=GMIZZEXBPRLVIV-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151916 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151916 SCANS=22192 70.065086 15.228 84.080795 2.075 228.112305 24.655001 239.103745 2.647 240.112289 100.0 241.120117 17.291 242.127411 2.266 243.123581 1.015 253.120392 1.909 254.127884 10.0 255.135101 1.36 265.120148 1.833 266.128143 2.333 267.135773 17.476 268.143341 2.995 269.141022 1.72 282.147247 1.841 293.040894 1.04 296.162933 1.82 297.170288 1.765 307.030823 3.678 319.030518 2.199 347.061798 21.106001 END IONS BEGIN IONS TITLE=CCMSLIB00010151922 PEPMASS=400.128 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=MCE-DRUG NAME=Seviteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1 INCHIAUX=ZBRAJOQFSNYJMF-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151922 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151922 SCANS=22198 42.033905 0.745 67.054131 1.075 94.064934 2.815 139.054092 0.365 141.069748 0.538 149.708466 0.455 149.71138 0.69 149.71344 1.151 149.715973 2.136 149.719162 0.811 149.721939 0.441 149.726944 0.355 152.062012 0.73 153.069748 0.746 165.069901 2.237 166.077789 1.835 167.085739 1.23 173.521744 0.583 173.523926 1.055 173.526184 0.958 173.529175 0.731 176.062119 0.452 177.069778 1.273 178.077911 1.208 179.085251 1.303 181.064697 1.003 181.088654 0.474 181.101059 2.319 183.060791 0.79 189.069733 0.883 190.078186 1.202 191.085449 5.53 192.080582 0.801 193.088547 4.108 193.101212 0.401 194.073776 1.02 194.096313 23.747 195.080231 1.847 196.068207 4.881 197.076141 1.403 202.077423 0.842 203.050171 2.56 203.073273 0.345 203.085617 2.517 204.080811 6.722 205.088486 6.919 206.096405 3.754 207.10437 1.052 208.112122 1.283 209.096069 3.46 209.120239 0.936 210.090897 1.684 211.091614 0.972 215.049957 0.743 216.080704 0.402 217.088745 0.792 218.096573 3.06 219.080002 2.623 219.104416 2.014 220.071167 0.972 220.075516 0.404 220.112228 4.234 221.082962 2.888 221.119888 4.613 222.070831 4.079 222.091492 23.540001 223.079117 2.137 224.108047 0.689 227.050339 0.806 228.057739 1.36 229.054214 1.19 231.06134 1.057 236.107208 1.272 237.11525 0.837 238.085632 1.781 238.102539 3.99 240.082077 1.167 241.065201 0.757 242.073502 1.154 245.07724 5.319 246.072464 0.755 257.097351 0.375 259.092743 2.252 260.088409 3.086 260.100494 0.883 266.097717 1.146 267.081421 1.035 268.076477 7.145 269.084412 15.993 270.072937 0.804 271.080505 0.868 272.087982 3.459 286.103943 7.34 287.111694 7.77 288.08313 14.687 289.090271 2.038 312.076447 0.374 318.072784 0.988 327.100067 7.539 337.084534 1.755 338.079376 5.286 339.087524 17.504999 354.11084 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151923 PEPMASS=400.128 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=MCE-DRUG NAME=Seviteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1 INCHIAUX=ZBRAJOQFSNYJMF-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151923 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151923 SCANS=22199 42.033905 0.745 67.054131 1.075 94.064934 2.815 165.069885 2.237 166.07785 1.586 167.085739 1.23 173.525925 0.958 173.529175 0.731 177.069595 1.273 178.077972 1.208 179.085251 1.303 181.064697 1.003 181.100983 2.319 183.06105 0.79 189.069534 0.883 190.078186 1.202 191.085449 5.53 192.080154 0.801 193.088486 4.108 194.074402 1.02 194.096283 23.747 195.080093 1.847 196.068192 4.881 197.076141 1.403 202.077423 0.842 203.050156 2.56 203.085617 2.517 204.080795 6.722 205.088455 6.919 206.096405 3.754 208.112045 1.283 209.095993 3.46 209.120239 0.936 210.090683 1.684 211.091476 0.972 215.049698 0.743 218.096512 2.803 219.080002 2.623 219.104431 1.246 220.071167 0.972 220.112274 4.234 221.082855 2.888 221.119888 4.613 222.070663 4.079 222.091492 23.540001 223.079117 2.137 224.108047 0.689 227.050339 0.806 228.057632 1.36 229.054214 1.19 231.061157 1.057 236.1073 1.272 237.11525 0.837 238.085632 1.781 238.10257 3.99 240.082077 1.167 241.065201 0.757 242.073364 1.154 245.077179 5.319 246.072464 0.755 259.092529 2.252 260.088409 3.086 266.097748 1.146 267.081421 1.035 268.076477 7.145 269.084412 15.993 270.073181 0.804 271.080811 0.868 272.087708 3.459 286.103882 7.34 287.111633 5.912 288.08313 14.687 289.090271 2.038 318.072784 0.988 327.100037 7.539 337.084534 1.755 338.079315 5.286 339.087677 9.115 354.11084 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151924 PEPMASS=400.128 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=MCE-DRUG NAME=Seviteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1 INCHIAUX=ZBRAJOQFSNYJMF-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151924 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151924 SCANS=22200 42.033905 3.138 67.054131 4.528 94.064934 11.856 165.069885 9.419 166.07785 6.678 167.085739 5.177 173.529099 3.079 177.069595 5.362 178.077972 5.086 179.085251 5.486 181.064697 4.224 181.100983 9.764 183.06105 3.325 189.069534 3.719 190.078186 5.06 191.085449 23.289 192.080154 3.372 193.088486 17.299 194.074402 4.297 194.096283 100.0 195.080093 7.776 196.068192 20.554001 197.076141 5.908 202.077423 3.547 203.050156 10.778 203.085617 10.599 204.080795 28.308001 205.088455 29.138 206.096405 15.807 208.112045 5.404 209.095993 14.571 209.120239 3.94 210.090683 7.09 211.091476 4.094 215.049698 3.129 218.096512 11.802 219.080002 11.047 219.104431 5.248 220.071167 4.095 220.112366 16.240999 221.082855 12.162 221.119873 19.424999 222.070663 17.179001 222.091492 99.126999 223.079117 9.0 224.108047 2.901 227.050339 3.395 228.057632 5.729 229.054214 5.012 231.061157 4.449 236.1073 5.357 237.11525 3.524 238.085632 7.499 240.082077 4.914 241.065201 3.19 242.073364 4.858 245.077179 22.396999 246.072464 3.181 259.09198 6.633 260.088409 12.994 267.081879 3.375 268.076477 30.086 269.084412 67.347 270.073181 3.385 271.080811 3.657 272.087708 14.566 286.103851 30.909 287.11145 8.371 288.08313 61.846001 289.090271 8.581 318.072784 4.162 338.079315 22.261 339.08725 22.656 END IONS BEGIN IONS TITLE=CCMSLIB00010151925 PEPMASS=400.128 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=MCE-DRUG NAME=Seviteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1 INCHIAUX=ZBRAJOQFSNYJMF-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151925 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151925 SCANS=22201 173.529251 0.716 220.112564 1.078 238.102707 1.652 259.093018 0.895 267.081238 0.957 286.104034 1.783 287.11142 2.164 327.099976 7.539 337.084625 1.755 339.087738 3.859 354.110718 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151926 PEPMASS=400.128 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=MCE-DRUG NAME=Seviteronel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1 INCHIAUX=ZBRAJOQFSNYJMF-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151926 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151926 SCANS=22202 173.525925 1.254 220.112106 5.54 221.11998 1.493 238.102509 5.221 259.092712 2.946 266.097748 1.499 267.081268 1.354 286.103821 2.818 287.111755 7.736 327.100128 8.863 337.084442 1.817 339.087891 11.927 354.110992 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151927 PEPMASS=448.144 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=MCE-DRUG NAME=Domatinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ INCHIAUX=PRXXYMVLYKJITB-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151927 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151927 SCANS=22203 55.258911 0.146 63.022911 0.235 77.038521 0.279 85.015762 0.265 89.038559 1.415 95.049103 0.447 103.054199 3.331 104.049339 0.27 106.065102 0.315 115.041618 0.273 116.049507 19.032 117.057358 1.603 128.049515 2.914 128.061584 0.306 130.065231 20.917 133.076218 0.464 134.059982 1.099 140.049622 3.158 142.052719 12.628 143.060349 0.47 145.076172 2.516 146.060181 0.625 148.075729 0.278 149.712814 0.15 149.715515 0.788 149.718002 0.221 155.060867 0.5 156.068329 4.948 157.046112 0.295 157.076141 57.956001 161.070923 1.54 173.035889 0.481 173.071198 75.75 173.515106 0.276 173.517242 0.289 173.52002 0.432 173.524017 0.457 175.086929 24.26 185.082489 3.646 205.043365 0.441 221.025406 0.414 221.027908 0.379 221.038086 63.376999 221.048157 0.189 221.050827 0.466 276.113586 0.268 339.977936 0.731 339.999908 0.518 340.062347 0.123 340.075195 100.0 340.171722 0.636 448.144928 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010151928 PEPMASS=448.144 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=MCE-DRUG NAME=Domatinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ INCHIAUX=PRXXYMVLYKJITB-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151928 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151928 SCANS=22204 77.038521 0.279 85.015762 0.265 89.038673 0.902 95.049095 0.285 103.054207 3.331 104.049339 0.27 106.065102 0.315 116.04953 19.032 117.057358 1.603 128.049515 2.914 128.061584 0.306 130.065231 20.917 133.076218 0.464 134.059982 1.099 140.049622 3.158 142.052734 12.628 145.076218 2.516 146.060181 0.625 148.075729 0.278 155.060867 0.5 156.068329 4.948 157.046112 0.295 157.076202 57.956001 161.070938 1.54 173.035889 0.481 173.071243 75.75 173.515106 0.276 173.517242 0.289 173.519791 0.432 175.086945 24.26 185.082535 3.646 205.043533 0.441 221.038483 8.35 339.977936 0.731 339.999908 0.518 340.075287 100.0 340.171722 0.636 448.144928 0.644 END IONS BEGIN IONS TITLE=CCMSLIB00010151929 PEPMASS=448.144 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=MCE-DRUG NAME=Domatinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ INCHIAUX=PRXXYMVLYKJITB-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151929 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151929 SCANS=22205 77.038521 0.369 89.038673 1.191 95.049095 0.376 103.054207 4.397 104.049339 0.356 106.065102 0.416 116.04953 25.124001 117.057358 2.116 128.049515 3.847 128.061584 0.404 130.065231 27.614 133.076218 0.612 134.059982 1.451 140.049622 4.168 142.052734 16.671 145.076218 3.322 146.060181 0.826 148.075729 0.367 155.060867 0.66 156.068329 6.532 157.046112 0.389 157.076187 76.510002 161.071091 2.033 173.035889 0.635 173.071228 100.0 173.515106 0.365 175.086945 32.027 185.082535 4.814 205.043533 0.582 221.038605 3.088 END IONS BEGIN IONS TITLE=CCMSLIB00010151930 PEPMASS=448.144 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=MCE-DRUG NAME=Domatinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ INCHIAUX=PRXXYMVLYKJITB-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151930 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151930 SCANS=22206 157.076462 0.763 161.070541 0.873 173.071472 0.431 173.519791 0.472 221.038391 2.241 339.978027 0.625 339.998474 0.465 340.075104 100.0 340.171478 0.695 448.144928 0.704 END IONS BEGIN IONS TITLE=CCMSLIB00010151931 PEPMASS=448.144 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=MCE-DRUG NAME=Domatinostat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ INCHIAUX=PRXXYMVLYKJITB-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151931 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151931 SCANS=22207 85.015762 0.265 157.076614 1.375 161.071045 0.591 173.071609 1.404 173.517242 0.289 221.038467 8.35 339.977875 0.731 340.001099 0.518 340.075439 100.0 340.171967 0.623 END IONS BEGIN IONS TITLE=CCMSLIB00010151932 PEPMASS=452.257 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=MCE-DRUG NAME=Cenisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1 INCHIAUX=KSOVGRCOLZZTPF-QMKUDKLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151932 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151932 SCANS=22208 41.019112 1.293 41.021049 1.557 42.033844 5.914 42.910946 0.917 42.913216 1.133 44.049541 1.491 50.251793 1.029 56.049423 4.997 58.065037 19.129999 70.028687 4.02 70.064972 100.0 70.069283 1.099 70.071877 1.889 71.072807 1.246 72.080627 6.266 83.060295 0.723 85.075981 1.161 94.065071 0.598 97.075874 8.682 99.09156 8.462 111.035194 0.573 112.030579 0.438 117.057228 0.819 118.065071 3.509 119.060394 0.496 120.080772 1.464 129.045746 1.342 130.065155 3.769 131.060364 1.658 131.072906 8.79 132.080734 5.447 133.088593 9.166 134.096405 0.65 138.04631 0.961 143.060196 0.405 144.080719 1.279 145.076035 4.967 146.083832 1.158 146.096405 1.692 147.091522 1.703 148.075577 0.537 148.099472 1.064 149.711411 0.852 149.713989 2.662 149.716553 2.81 149.720154 0.827 153.033249 1.86 155.060242 1.011 156.068268 0.731 157.075974 1.069 159.091736 0.52 161.107422 0.447 166.041046 0.756 169.076233 0.471 170.071808 1.681 171.079407 0.541 172.087128 0.467 173.071396 0.981 173.521652 0.95 173.523727 1.757 173.526566 0.656 175.123093 0.921 182.071503 0.465 188.130478 0.435 190.146988 1.146 194.071655 0.698 196.087051 0.441 209.082809 0.466 215.073029 1.259 216.080566 0.486 219.066833 0.405 221.082367 0.48 223.098022 0.759 226.065323 0.802 227.07341 0.439 229.08873 0.939 230.083908 0.633 235.098434 0.412 236.093445 0.733 237.077408 0.749 239.07309 0.724 240.080872 1.502 241.076477 0.424 241.088669 2.642 242.096436 0.572 243.104553 2.458 255.068039 0.613 255.092117 0.421 255.103989 0.482 256.099426 1.2 257.083191 0.979 257.120148 0.399 262.109039 0.966 264.088562 0.994 266.084564 0.553 267.092194 0.771 268.075714 1.871 268.09964 0.53 269.071167 0.582 269.083832 3.443 270.091553 1.338 270.115417 0.538 271.099152 0.732 277.095795 0.409 282.078552 0.611 282.115723 4.328 283.086517 1.017 283.099243 5.197 284.094879 23.422001 284.130951 3.49 285.114899 1.06 290.103424 0.917 292.120728 0.918 294.11496 0.96 298.109955 2.049 310.110596 9.233 311.141113 0.475 312.126129 9.819 317.189972 1.575 326.14151 1.474 338.140961 0.546 344.078125 1.06 354.160522 6.884 367.167328 0.507 369.141602 1.165 369.184052 75.709999 386.210602 59.800999 452.182098 0.852 452.257202 45.008999 END IONS BEGIN IONS TITLE=CCMSLIB00010151933 PEPMASS=452.257 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=MCE-DRUG NAME=Cenisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1 INCHIAUX=KSOVGRCOLZZTPF-QMKUDKLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151933 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151933 SCANS=22209 41.019112 1.293 41.021332 1.557 42.033783 3.989 42.910946 0.917 42.913216 1.133 50.251793 1.029 56.049374 4.997 58.064983 19.129999 70.028664 1.752 70.064926 100.0 70.069283 1.099 70.071877 1.889 71.072723 1.176 72.080589 6.266 85.076004 1.161 97.075836 8.682 99.091537 8.462 130.065201 2.038 131.072861 5.532 132.080734 4.181 133.088623 9.166 138.046509 0.921 145.076111 2.487 146.083817 0.942 146.096359 1.424 147.0914 1.46 149.716614 1.694 170.072449 0.946 173.071396 0.981 175.123123 0.921 190.146988 1.146 241.088806 2.589 243.104782 2.458 256.099548 1.2 262.1091 0.966 269.084106 3.392 270.091614 1.338 282.116028 4.328 283.099304 5.197 284.095276 23.422001 284.131317 3.49 285.115143 1.06 290.103058 0.917 292.121765 0.918 294.11496 0.96 298.110046 2.049 310.111023 9.233 312.126495 9.819 317.189972 1.575 326.141541 1.474 344.078125 1.06 354.161102 6.884 369.141602 1.165 369.184296 75.709999 386.210754 59.800999 452.182098 0.852 452.257202 45.008999 END IONS BEGIN IONS TITLE=CCMSLIB00010151934 PEPMASS=452.257 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=MCE-DRUG NAME=Cenisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1 INCHIAUX=KSOVGRCOLZZTPF-QMKUDKLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151934 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151934 SCANS=22210 42.033783 3.989 56.049374 4.997 58.064983 19.129999 70.028664 1.752 70.064926 100.0 70.069283 1.099 70.071877 1.889 71.072723 1.176 72.080589 6.266 85.076004 1.161 97.075836 8.682 99.091537 8.462 130.065201 2.038 131.072861 5.532 132.080734 4.181 133.088623 9.166 138.046509 0.921 145.076111 2.487 146.083817 0.942 146.096359 1.424 147.0914 1.46 149.716614 1.694 170.072449 0.946 173.071396 0.981 175.123123 0.921 190.146988 1.146 241.088806 2.589 243.104782 2.458 256.099548 1.2 262.1091 0.966 269.084106 3.392 270.091614 1.338 282.116028 4.328 283.099304 5.197 284.095276 23.422001 284.131317 3.49 285.115143 1.06 290.103058 0.917 292.121765 0.918 294.11496 0.96 298.110046 2.049 310.111023 9.233 312.126495 9.819 326.141541 1.474 354.161102 6.884 369.184814 13.703 END IONS BEGIN IONS TITLE=CCMSLIB00010151935 PEPMASS=452.257 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=MCE-DRUG NAME=Cenisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1 INCHIAUX=KSOVGRCOLZZTPF-QMKUDKLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151935 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151935 SCANS=22211 41.019112 1.707 41.021332 2.056 42.910946 1.211 42.913216 1.496 70.064896 7.131 317.189972 2.081 369.141602 1.539 369.184326 100.0 386.211212 78.987 452.258026 12.937 END IONS BEGIN IONS TITLE=CCMSLIB00010151936 PEPMASS=452.257 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=MCE-DRUG NAME=Cenisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1 INCHIAUX=KSOVGRCOLZZTPF-QMKUDKLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151936 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151936 SCANS=22212 50.251793 2.287 344.078125 2.354 369.18338 21.379 386.210114 90.672997 452.182098 1.894 452.257019 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151937 PEPMASS=467.047 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=MCE-DRUG NAME=MK-8245 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151937 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151937 SCANS=22213 40.018223 0.625 41.026051 0.522 41.03862 0.74 42.010044 0.17 42.033871 12.089 43.017887 1.328 44.770519 0.196 53.038589 0.533 54.033806 2.255 55.017834 0.185 55.029068 3.638 55.041618 5.403 55.054157 6.728 56.013081 0.693 56.049404 1.517 56.061977 0.212 57.020897 0.129 61.028381 0.118 65.038483 1.317 66.046341 0.218 67.005226 0.177 67.041557 2.326 67.054115 3.619 68.013 8.517 68.049339 3.084 68.061989 0.171 69.044647 1.453 69.057045 1.159 69.069756 0.278 70.028648 3.229 70.064934 0.829 71.012749 0.17 77.038498 0.107 79.054085 0.688 80.049339 3.423 81.044594 0.656 81.057205 0.542 82.02861 0.433 82.052559 0.256 82.06498 8.212 83.036491 0.166 83.072815 14.877 83.075134 0.252 84.080582 1.511 85.039589 0.173 93.044632 0.192 93.057213 0.218 94.052467 0.38 94.06501 1.575 95.049103 0.192 95.06028 0.516 95.072823 1.509 96.007858 0.647 96.044228 0.648 96.080643 1.204 97.039551 5.205 98.023552 0.857 104.049507 0.12 106.06498 0.529 107.060326 0.413 108.068161 0.163 109.039421 0.427 109.075974 0.372 110.047188 0.281 110.059898 0.505 111.055145 0.289 113.034439 0.668 121.039612 0.2 121.075829 0.802 122.059937 0.282 122.083702 0.489 123.018837 0.411 123.055145 0.609 123.067703 0.711 123.091576 0.523 124.039146 0.193 124.063705 0.246 124.075569 2.367 125.028999 0.228 125.034439 37.898998 125.036736 0.559 125.039803 0.284 125.043327 0.238 133.075836 0.209 134.059753 0.257 135.055161 0.423 137.070892 0.202 138.042236 0.427 141.029358 1.331 149.070969 0.316 149.71489 0.348 149.717133 0.314 150.054901 0.153 150.078659 0.796 151.05014 4.435 151.086472 1.341 152.070511 5.081 165.066635 0.214 173.524597 0.415 173.528152 0.289 177.102325 0.818 179.044159 0.46 179.069748 0.211 179.072159 0.744 179.081512 100.0 179.086243 0.11 179.090759 0.564 179.093597 0.287 179.095886 0.149 179.118286 0.423 180.087585 0.23 221.092041 0.736 277.105011 0.405 369.024445 5.034 467.045868 0.965 END IONS BEGIN IONS TITLE=CCMSLIB00010151938 PEPMASS=467.047 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=MCE-DRUG NAME=MK-8245 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151938 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151938 SCANS=22214 42.03373 1.29 54.033718 1.13 55.028938 0.489 55.041485 2.158 55.05405 7.08 56.049313 2.302 56.061924 0.321 65.038338 0.744 67.04142 1.331 67.053978 3.52 68.01284 2.367 68.049217 4.863 69.04454 0.513 69.057045 1.828 69.069702 0.438 70.028458 1.974 70.064842 1.306 79.053955 1.085 80.049156 2.612 81.044502 1.034 81.057152 0.502 82.028465 0.642 82.052628 0.353 82.064842 7.705 83.072693 13.006 84.080475 2.383 94.052437 0.284 94.06485 1.307 95.049232 0.303 95.060265 0.717 95.07267 1.372 96.007629 0.573 96.044121 1.021 96.080467 1.84 97.039375 2.883 98.023369 0.473 106.064827 0.834 107.060303 0.457 109.039055 0.282 109.075981 0.587 110.047188 0.443 110.05983 0.796 111.055077 0.455 113.034348 0.596 121.07563 0.751 122.059967 0.445 122.083527 0.452 123.055038 0.961 123.067551 0.935 123.091568 0.824 124.039146 0.304 124.063705 0.388 124.075455 3.302 125.034355 34.304001 125.043327 0.375 133.075684 0.307 134.059555 0.406 135.054947 0.377 137.070892 0.318 138.042236 0.673 141.029327 1.447 149.071045 0.43 150.078506 0.92 151.05011 5.379 151.086456 2.114 152.07045 4.604 165.066635 0.338 173.524841 0.651 173.528152 0.456 177.102325 1.289 179.044159 0.725 179.081528 100.0 179.118286 0.667 180.087585 0.363 221.092041 1.161 277.105011 0.638 369.024445 7.938 467.045868 1.521 END IONS BEGIN IONS TITLE=CCMSLIB00010151939 PEPMASS=467.047 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=MCE-DRUG NAME=MK-8245 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151939 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151939 SCANS=22215 67.054161 0.468 82.065025 1.081 124.075729 0.373 125.034538 7.31 151.050125 0.681 152.070648 1.368 173.52475 0.573 177.102219 1.289 179.044159 0.725 179.081528 100.0 179.118591 0.662 221.092117 1.161 277.105011 0.638 369.0242 7.938 467.045868 1.521 END IONS BEGIN IONS TITLE=CCMSLIB00010151940 PEPMASS=467.047 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=MCE-DRUG NAME=MK-8245 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151940 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151940 SCANS=22216 42.03373 3.761 54.033718 3.294 55.028938 1.425 55.041485 6.289 55.054058 20.641001 56.049313 6.709 56.061924 0.937 65.038338 2.168 67.04142 3.88 67.05397 10.263 68.01284 6.901 68.049217 14.175 69.04454 1.496 69.05706 5.33 69.069702 1.277 70.028458 5.754 70.064842 3.808 79.053955 3.164 80.049171 7.613 81.044502 3.016 81.057152 1.465 82.028465 1.873 82.052628 1.029 82.06485 22.461 83.072701 37.914001 84.080505 6.947 94.052437 0.828 94.06485 3.811 95.049232 0.884 95.060265 2.09 95.07267 4.0 96.007629 1.671 96.044121 2.978 96.080505 5.364 97.039375 8.405 98.023369 1.378 106.064827 2.43 107.060303 1.332 109.039055 0.823 109.075981 1.712 110.047188 1.292 110.05983 2.32 111.055077 1.327 113.03447 1.738 121.07563 2.188 122.059967 1.297 122.083527 1.316 123.055038 2.8 123.067551 2.726 123.091568 2.403 124.039146 0.886 124.063705 1.131 124.075478 9.626 125.03437 100.0 133.075684 0.895 134.059555 1.182 135.054947 1.098 137.070892 0.928 138.042236 1.963 141.029327 4.217 149.071045 1.252 150.0784 1.726 151.050125 15.681 151.086517 6.163 152.070435 8.26 165.066635 0.986 173.524918 1.898 179.081604 22.676001 END IONS BEGIN IONS TITLE=CCMSLIB00010151941 PEPMASS=467.047 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=MCE-DRUG NAME=MK-8245 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151941 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151941 SCANS=22217 55.053993 0.698 67.053909 0.963 69.056984 0.424 80.049088 0.456 82.064766 2.811 83.072632 1.856 84.080399 0.931 96.080292 0.446 113.034195 0.481 124.075356 1.839 125.034271 23.919001 125.043327 0.376 150.078583 0.924 151.050079 2.139 151.086304 0.782 152.070389 4.625 173.528152 0.458 177.102478 1.017 179.081528 100.0 179.117981 0.67 180.087585 0.365 221.091797 0.36 369.025574 1.678 END IONS BEGIN IONS TITLE=CCMSLIB00010151942 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151942 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151942 SCANS=22218 43.017944 0.357 47.129257 1.596 47.131985 2.155 54.034016 0.133 55.017906 20.388 55.020576 0.314 59.049179 34.382 59.052078 0.585 59.05611 0.318 65.038597 1.626 80.049301 0.273 87.035431 0.132 91.05426 3.284 92.049484 0.996 93.0336 0.52 93.057388 0.345 94.065254 0.175 95.049141 0.161 104.049324 0.27 105.044693 0.102 106.028755 0.11 106.039871 0.179 106.048691 0.242 106.065308 0.343 108.044464 1.847 108.068428 0.225 109.052299 1.39 109.076111 3.891 110.051537 0.18 110.06012 3.971 111.044128 0.696 114.033821 0.126 116.049675 0.34 117.057419 1.335 118.065224 2.974 119.049294 0.551 119.060417 0.287 120.044518 0.414 120.057137 0.463 120.080765 0.197 121.066368 0.171 121.076164 2.031 122.060677 0.217 124.056274 0.14 125.040466 0.191 127.041626 0.155 128.049606 1.938 129.044708 0.159 130.065414 0.361 131.06044 0.864 132.044724 0.267 132.068237 0.156 133.039719 0.302 133.076385 0.298 134.04007 0.128 134.048599 0.16 134.060074 1.209 134.071472 0.717 134.083038 0.138 135.055435 0.749 135.06749 0.317 135.091858 0.467 136.056046 0.257 136.075653 0.377 140.049591 0.128 143.06044 0.738 144.044006 0.138 145.039536 0.101 145.052368 1.375 145.076187 2.504 146.060211 6.058 146.071228 0.323 147.055618 0.689 149.051178 0.411 149.700409 0.13 149.708237 0.191 149.710953 0.215 149.71347 0.391 149.715866 0.653 149.718643 0.284 149.721909 0.196 149.725311 0.146 149.729782 0.088 151.066544 0.762 152.050995 0.232 155.060669 0.426 156.055588 0.373 157.063385 0.418 157.076523 0.355 158.071548 0.543 159.055862 0.262 161.051346 0.472 161.071182 2.042 162.05481 0.158 162.057037 0.281 163.067184 0.746 163.086853 2.996 164.04953 0.197 164.070816 1.384 165.046036 0.453 166.087418 0.171 167.060455 0.15 168.055344 0.098 168.102127 0.751 170.071808 0.452 171.055481 0.382 172.05014 0.155 172.075699 0.575 173.071487 0.315 173.518295 0.239 173.52153 0.324 173.523788 0.338 173.526443 0.322 173.531723 0.214 174.046402 0.277 175.041824 0.121 175.05426 0.157 175.067123 0.29 176.062241 1.745 177.044937 0.396 177.069916 0.443 178.065414 0.124 178.077789 8.347 179.061798 2.667 183.042755 0.098 183.054596 0.208 184.050598 0.09 184.087433 0.508 185.071396 0.494 186.045013 0.147 186.065704 0.205 187.052994 0.307 187.067276 0.492 188.04982 0.123 188.062225 1.141 188.08223 0.761 190.077896 1.084 191.073883 0.153 192.057129 1.223 193.076889 0.161 193.097427 0.259 194.071838 0.204 198.076706 0.14 199.085831 0.353 201.057755 0.405 202.041245 0.294 202.077866 0.817 203.049149 0.142 203.072739 1.196 204.057114 2.207 204.097214 0.62 204.099792 0.495 205.077652 1.291 206.072586 0.303 210.066711 0.244 210.089935 0.165 212.062256 0.283 212.082443 0.24 214.077942 0.468 215.063065 0.437 215.076111 0.198 218.060364 0.1 219.068085 0.93 220.087204 0.206 226.098404 0.206 227.073639 0.136 229.089066 0.238 230.073029 0.889 231.079361 0.134 232.060669 0.198 232.088547 18.381001 233.082825 0.165 236.081467 0.15 237.078659 0.131 237.104034 0.355 239.074142 0.131 245.082672 0.342 246.066742 0.117 247.098709 0.344 248.061783 0.103 248.082611 0.225 250.078049 0.323 252.08757 0.154 255.080124 0.155 257.083313 0.645 258.095428 0.144 262.109314 0.153 263.073364 0.093 263.093567 0.231 264.080933 0.094 264.101135 0.21 265.089081 0.579 266.097046 0.417 267.104797 0.889 268.088501 0.215 271.100922 0.143 272.093781 0.305 273.077209 0.291 273.102722 0.458 274.108917 0.726 275.092529 0.651 275.120148 0.251 276.08371 0.254 276.09082 0.197 277.089294 0.972 278.072906 1.081 279.104523 0.258 280.108704 0.303 282.115723 0.618 283.095032 0.139 283.123138 0.256 283.125977 0.179 284.131866 0.309 285.115112 0.263 289.096527 1.063 290.104248 3.106 290.14093 0.154 291.080017 0.14 291.112061 2.348 292.075684 0.125 292.099274 0.092 292.118683 0.301 293.083801 6.632 293.107544 0.113 293.11972 0.095 294.086853 0.433 294.091278 0.258 294.11557 1.509 295.099701 5.576 296.087097 0.442 296.13092 0.196 300.125336 0.3 301.108795 0.324 302.103607 0.448 303.112061 0.344 304.090118 0.341 304.120178 0.5 305.104156 0.558 306.117401 0.244 307.099731 0.497 308.094879 0.801 308.130219 0.156 309.106659 0.55 310.110535 11.178 311.118378 3.855 312.126007 6.2 313.109314 0.345 316.119812 0.539 317.128418 0.181 320.094849 0.401 320.131378 0.689 321.115021 0.892 322.109955 0.916 323.12027 0.253 324.125885 1.082 325.073975 0.278 328.119812 0.482 330.114624 0.281 331.100098 0.361 336.125824 2.193 337.135376 0.153 338.104797 2.606 338.142883 1.489 344.114899 0.755 346.110657 0.896 348.125946 3.855 348.174866 0.179 349.110046 1.013 350.142212 0.204 353.141083 0.483 362.160309 0.19 364.12088 6.791 364.173737 0.217 365.129852 0.39 366.136383 2.072 368.153534 0.181 369.159241 0.118 370.167511 3.175 382.168427 0.267 392.151886 0.177 424.043488 0.716 424.069855 0.545 424.177917 100.0 424.284637 0.523 424.313232 0.707 424.35202 0.257 425.18103 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151943 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151943 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151943 SCANS=22219 43.017944 0.357 47.129257 1.596 47.131985 2.155 54.034016 0.133 55.01791 20.388 55.020576 0.314 59.049179 34.382 59.052078 0.585 59.05611 0.318 65.038651 1.626 80.049301 0.273 87.035431 0.132 91.054283 3.284 92.049568 0.996 93.0336 0.52 93.057404 0.345 94.065254 0.175 95.049263 0.14 104.049271 0.27 106.039871 0.179 106.048691 0.242 106.065308 0.343 108.044502 1.847 108.068428 0.225 109.052299 1.39 109.076126 3.891 110.051537 0.18 110.06015 3.971 111.044128 0.696 116.049675 0.34 117.057419 1.335 118.065224 2.974 119.049294 0.551 119.060417 0.287 120.044518 0.414 120.057137 0.463 120.080765 0.197 121.066368 0.171 121.076164 2.031 122.060677 0.217 124.056274 0.14 125.040466 0.191 128.049606 1.938 130.065414 0.361 131.060501 0.864 132.044724 0.267 132.068237 0.156 133.039719 0.302 133.076385 0.298 134.048599 0.16 134.060074 1.209 134.071472 0.717 134.083038 0.138 135.055466 0.749 135.06749 0.317 135.091858 0.467 136.056046 0.257 136.075653 0.377 143.06044 0.738 144.044006 0.138 145.052429 1.375 145.076187 2.504 146.060226 6.058 146.071228 0.323 147.055618 0.689 149.051285 0.411 151.066559 0.762 152.050995 0.232 155.060669 0.426 156.055618 0.373 157.06337 0.418 157.076523 0.355 158.071564 0.543 159.055862 0.262 161.051346 0.472 161.071182 2.042 162.05481 0.158 162.057037 0.281 163.067184 0.746 163.086853 2.996 164.070847 1.384 165.046326 0.453 166.087418 0.171 167.060455 0.15 168.102127 0.751 170.071808 0.452 171.055481 0.382 172.05014 0.155 172.075699 0.575 173.071487 0.315 173.518295 0.239 173.52153 0.324 173.527603 0.322 173.531723 0.214 174.046432 0.277 175.067123 0.29 176.062302 1.745 177.044815 0.396 177.069977 0.443 178.077881 8.347 179.061935 2.667 183.054596 0.208 184.087433 0.508 185.071396 0.494 186.045013 0.147 186.065704 0.205 187.052444 0.307 187.067276 0.492 188.062225 1.141 188.08223 0.761 190.077896 1.084 191.073883 0.153 192.057129 1.223 193.076889 0.161 193.097427 0.259 194.071838 0.204 198.076706 0.14 199.085831 0.353 201.057755 0.405 202.041245 0.294 202.077866 0.817 203.072739 1.196 204.057114 2.207 204.097214 0.62 204.099792 0.495 205.077652 1.291 206.072586 0.303 210.066711 0.244 210.089935 0.165 212.062256 0.283 212.082443 0.24 214.077942 0.468 215.063065 0.437 215.076111 0.198 219.068085 0.93 220.087204 0.206 226.098404 0.206 227.073639 0.136 229.089066 0.238 230.073105 0.889 232.060669 0.198 232.088654 18.381001 236.081467 0.15 237.078659 0.131 237.104034 0.355 239.074142 0.131 245.083023 0.27 247.098709 0.344 248.082611 0.225 250.078049 0.323 252.08757 0.154 255.080124 0.155 257.083405 0.645 258.095428 0.144 262.109619 0.153 263.093719 0.231 264.101135 0.21 265.089417 0.579 266.097046 0.417 267.104797 0.889 268.088501 0.215 271.100922 0.143 272.093781 0.305 273.076416 0.291 273.102722 0.458 274.108887 0.726 275.092529 0.651 275.120148 0.251 276.08371 0.254 276.09082 0.197 277.089294 0.972 278.072906 1.081 279.104523 0.258 280.108704 0.303 282.115814 0.618 283.095032 0.139 283.123138 0.256 283.125977 0.179 284.131866 0.309 285.115112 0.263 289.096741 1.063 290.104431 3.106 290.14093 0.154 291.080017 0.14 291.112061 2.348 292.118195 0.301 293.084015 6.632 294.086853 0.433 294.115753 1.509 295.099762 5.576 296.087097 0.442 296.13092 0.196 300.125336 0.3 301.108795 0.324 302.103607 0.448 303.112061 0.344 304.090118 0.341 304.120178 0.5 305.104156 0.558 306.117401 0.244 307.099731 0.497 308.095032 0.801 308.130219 0.156 309.106659 0.55 310.110626 11.178 311.118439 3.855 312.126068 6.2 313.109314 0.345 316.119812 0.539 317.128418 0.181 320.094849 0.401 320.131378 0.689 321.115021 0.892 322.109955 0.916 323.12027 0.253 324.125885 1.082 325.073975 0.278 328.119812 0.482 330.114624 0.281 331.100098 0.361 336.125824 2.193 337.135376 0.153 338.104797 2.606 338.143005 1.489 344.114899 0.755 346.110809 0.896 348.125946 3.855 348.174866 0.179 349.110046 1.013 350.142212 0.204 353.141083 0.483 362.160309 0.19 364.120941 6.791 364.173737 0.217 365.129852 0.39 366.136414 2.072 368.153534 0.181 370.167694 3.175 382.168427 0.267 392.151886 0.177 424.043488 0.716 424.069855 0.545 424.177917 100.0 424.284637 0.523 424.313232 0.707 424.35202 0.257 425.18103 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151944 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151944 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151944 SCANS=22220 43.017944 1.039 54.034016 0.388 55.017921 59.297001 55.020576 0.914 59.049194 100.0 59.052078 1.703 59.05611 0.925 65.038651 4.728 80.049301 0.793 87.035431 0.385 91.054283 9.553 92.049568 2.896 93.0336 1.513 93.057404 1.005 94.065254 0.51 95.049263 0.406 104.049271 0.785 106.065308 0.998 108.044502 5.371 108.068428 0.655 109.052299 4.043 109.076126 11.318 110.051537 0.524 110.06015 11.55 111.044128 2.025 116.049675 0.989 117.057419 3.883 118.065224 8.65 119.049294 1.602 119.060417 0.834 120.044518 1.203 120.057137 1.347 120.080765 0.573 121.066368 0.498 121.076164 5.906 122.060677 0.632 124.056274 0.408 125.040466 0.555 128.049606 5.635 130.065414 1.049 131.060501 2.513 132.044724 0.776 132.068237 0.454 133.039719 0.879 133.076385 0.866 134.048599 0.466 134.060074 3.516 134.071472 2.087 134.083038 0.402 135.055466 2.178 135.06749 0.921 135.091858 1.359 136.056046 0.746 136.075653 1.095 143.06044 2.147 144.044006 0.4 145.052429 3.998 145.076248 7.283 146.060226 17.620001 146.071228 0.94 147.055618 2.005 149.051285 1.195 151.066559 2.216 152.050995 0.673 155.060669 1.24 156.055618 1.084 157.06337 1.214 157.076523 1.032 158.071564 1.58 159.055862 0.761 161.051346 1.374 161.071182 5.938 162.05481 0.461 162.057037 0.816 163.067184 2.17 163.086853 8.714 164.070847 4.026 165.046326 1.318 166.087418 0.497 167.060455 0.436 168.102127 2.184 170.071808 1.313 171.055481 1.11 172.05014 0.45 172.075699 1.672 173.071487 0.916 173.518295 0.696 173.528183 0.813 173.531723 0.621 174.046432 0.806 175.067123 0.843 176.062302 5.074 177.044815 1.152 177.069977 1.288 178.077881 24.278 179.061935 7.758 183.054596 0.604 184.087433 1.477 185.071396 1.438 186.045013 0.427 186.065704 0.596 187.052444 0.894 187.067276 1.431 188.062225 3.319 188.08223 2.214 190.077896 3.152 191.073883 0.445 192.057129 3.557 193.076889 0.468 193.097427 0.754 194.071838 0.594 198.076706 0.406 199.085831 1.025 201.057755 1.177 202.041245 0.854 202.077866 2.377 203.072739 3.479 204.057114 6.42 204.097214 1.804 204.099792 1.44 205.077652 3.755 206.072586 0.882 210.066711 0.709 210.089935 0.48 212.062256 0.824 212.082443 0.697 214.077942 1.36 215.063065 1.271 215.076111 0.577 219.068085 2.706 220.087204 0.598 226.098404 0.6 227.073639 0.395 229.089066 0.693 230.073105 2.587 232.060669 0.577 232.088669 53.459999 236.081467 0.436 237.078659 0.38 237.104034 1.033 239.074142 0.382 245.083023 0.786 247.098709 0.999 248.082611 0.655 250.078049 0.938 252.08757 0.449 255.080124 0.451 257.083405 1.876 258.095428 0.418 262.109619 0.444 263.093719 0.673 264.101135 0.61 265.089417 1.685 266.097046 1.213 267.104797 2.587 268.088501 0.626 271.100922 0.415 272.093781 0.888 273.076416 0.847 273.102722 1.332 274.108887 2.112 275.092529 1.894 275.120148 0.731 276.08371 0.739 276.09082 0.574 277.089294 2.827 278.072906 3.144 279.104523 0.751 280.108704 0.881 282.115814 1.797 283.095032 0.403 283.123138 0.746 283.125977 0.521 284.131866 0.899 285.115112 0.766 289.096741 3.09 290.104431 9.033 290.14093 0.449 291.080017 0.408 291.112061 6.83 292.118195 0.876 293.084015 19.289 294.086853 1.261 294.115753 4.388 295.099762 16.218 296.087097 1.286 296.13092 0.571 300.125336 0.871 301.108795 0.941 302.103607 1.304 303.112061 1.0 304.090118 0.993 304.120178 1.454 305.104156 1.624 306.117401 0.709 307.099731 1.445 308.095032 2.329 308.130219 0.453 309.106659 1.6 310.110626 32.509998 311.118469 11.213 312.126068 18.032 313.109314 1.004 316.119812 1.567 317.128418 0.527 320.094849 1.167 320.131378 2.005 321.115021 2.593 322.109955 2.663 323.12027 0.735 324.125885 3.147 325.073975 0.808 328.119812 1.402 330.114624 0.818 331.100098 1.051 336.125824 6.378 337.135376 0.444 338.104797 7.579 338.143005 4.332 344.114899 2.197 346.110809 2.607 348.125946 11.213 348.174866 0.52 349.110046 2.946 350.142212 0.592 353.141083 1.406 362.160309 0.552 364.120941 19.750999 364.173737 0.632 365.130219 1.133 366.136566 6.026 368.153534 0.525 370.167816 9.236 392.150848 0.464 424.178558 0.548 END IONS BEGIN IONS TITLE=CCMSLIB00010151945 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151945 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151945 SCANS=22221 47.129257 1.596 47.131985 2.155 55.017563 0.311 59.048851 0.623 106.039871 0.179 106.048691 0.242 145.075623 0.239 173.52153 0.324 173.527512 0.322 365.12915 0.206 366.135315 0.337 370.167419 2.597 382.168427 0.267 392.152802 0.177 424.043488 0.716 424.069855 0.545 424.177917 100.0 424.284637 0.523 424.313232 0.707 424.35202 0.257 425.18103 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151946 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151946 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151946 SCANS=22222 55.017673 50.087002 59.04892 100.0 173.527069 24.740999 232.087585 25.1 311.118256 30.176001 364.120941 24.103001 366.136505 25.511 370.167969 74.473 424.177368 26.764 END IONS BEGIN IONS TITLE=CCMSLIB00010151947 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151947 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151947 SCANS=22223 43.017879 1.039 54.034016 0.388 55.017902 57.808998 55.020576 0.914 59.049164 100.0 59.052078 1.703 59.05611 0.925 65.038635 4.492 80.049339 0.793 87.035431 0.385 91.05426 9.553 92.049553 2.896 93.033615 1.296 93.057388 1.005 94.065254 0.51 95.049263 0.406 104.049065 0.785 106.0653 0.998 108.044464 4.826 108.068413 0.526 109.052238 3.945 109.076088 11.077 110.051537 0.524 110.060127 11.55 111.04406 1.969 116.049591 0.989 117.057365 3.883 118.065201 8.65 119.049225 1.188 119.060265 0.834 120.044601 0.744 120.057114 1.347 120.080917 0.437 121.066368 0.498 121.076126 5.556 122.060547 0.534 124.056274 0.408 128.049576 5.635 130.065414 1.049 131.060394 2.513 132.044632 0.776 132.068237 0.454 133.039703 0.879 133.076324 0.805 134.048599 0.466 134.060028 2.921 134.071365 2.087 134.083038 0.402 135.055435 2.178 135.067078 0.514 135.091843 1.359 136.055908 0.658 136.075699 1.095 143.060272 1.918 144.044006 0.4 145.052322 3.71 145.076202 7.119 146.060196 17.620001 146.071274 0.929 147.055649 1.765 149.051315 1.195 151.066498 2.216 152.050995 0.673 155.060532 1.24 156.055542 0.661 157.063263 1.214 157.07663 1.032 158.071609 1.461 159.055664 0.761 161.051239 0.926 161.071152 5.745 162.05481 0.461 163.067276 1.756 163.086838 8.714 164.070755 3.961 165.046188 1.318 166.087418 0.497 167.060455 0.436 168.102234 1.785 170.071472 1.158 171.055496 1.11 172.05014 0.45 172.075607 1.546 173.071243 0.773 173.531723 0.621 174.046326 0.806 175.067001 0.843 176.06221 5.074 177.044479 1.152 177.070038 1.288 178.07785 24.278 179.061905 7.496 183.054596 0.604 184.087448 1.477 185.071335 1.281 186.045013 0.427 186.065704 0.596 187.052902 0.894 187.067184 1.143 188.06221 3.176 188.082169 1.981 190.078033 3.152 191.073883 0.445 192.057083 3.486 193.076889 0.468 193.097427 0.407 194.071915 0.594 198.076706 0.406 199.085754 1.025 201.057785 0.991 202.041412 0.854 202.077866 2.325 203.072662 3.479 204.057053 6.134 204.099792 1.44 205.07753 3.079 206.072571 0.882 210.066879 0.709 210.089935 0.48 212.062027 0.624 212.08252 0.394 214.077927 0.884 215.063156 1.271 219.068115 2.706 220.087204 0.598 226.098404 0.6 227.073639 0.395 229.089066 0.693 230.073151 2.587 232.060669 0.577 232.088669 53.171001 236.081467 0.436 237.078659 0.38 237.103867 1.033 239.074142 0.382 245.083267 0.786 247.098862 0.999 248.082779 0.575 250.078049 0.938 252.08757 0.449 255.080124 0.451 257.083466 1.563 258.095428 0.418 262.109619 0.444 263.093262 0.673 264.100891 0.61 265.089447 1.609 266.096863 1.213 267.104858 2.587 268.088287 0.392 271.100922 0.415 272.09314 0.888 273.077026 0.847 273.102844 1.146 274.109039 2.112 275.092407 1.667 275.121124 0.584 276.09082 0.574 277.089203 2.696 278.072998 2.674 279.104645 0.751 280.108826 0.58 282.115753 1.485 283.095032 0.403 283.125977 0.521 284.132446 0.899 285.114319 0.766 289.096527 3.09 290.104431 9.033 290.14093 0.449 291.080017 0.408 291.111969 6.83 292.118195 0.876 293.084015 19.289 294.087494 1.261 294.115936 4.101 295.099731 16.218 296.087128 1.286 296.131958 0.571 300.124695 0.871 301.10965 0.442 302.103516 1.304 303.112091 0.899 304.090576 0.868 304.12027 1.454 305.103912 1.624 306.117188 0.709 307.099487 1.415 308.095215 2.132 308.130219 0.453 309.106995 1.231 310.110657 32.509998 311.11853 11.139 312.126099 17.219999 313.109772 1.004 316.119873 1.567 317.128418 0.527 320.094666 1.167 320.131409 1.922 321.115143 2.593 322.110168 2.085 323.12027 0.735 324.126007 2.873 325.073639 0.6 328.11972 1.173 330.115356 0.681 331.099274 1.051 336.125885 6.378 337.135376 0.444 338.104889 7.579 338.143311 4.31 344.115204 2.197 346.110931 2.607 348.125977 11.213 348.174866 0.52 349.109863 2.58 350.142212 0.592 353.141846 1.298 362.15918 0.536 364.120972 19.750999 364.174072 0.55 365.129852 1.133 366.136627 6.026 368.153534 0.525 370.167847 8.837 392.150848 0.464 424.178558 0.548 END IONS BEGIN IONS TITLE=CCMSLIB00010151948 PEPMASS=424.178 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=MCE-DRUG NAME=AVL-292 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151948 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151948 SCANS=22224 47.129257 1.596 47.131985 2.155 55.017563 0.311 59.048851 0.623 106.039871 0.179 106.048691 0.242 145.075623 0.239 173.52153 0.324 365.12915 0.206 366.135315 0.337 370.167419 2.597 382.168427 0.267 392.152802 0.177 424.043488 0.716 424.069855 0.545 424.177917 100.0 424.284637 0.523 424.313232 0.707 424.35202 0.257 425.18103 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010151949 PEPMASS=517.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ispinesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 INCHIAUX=QJZRFPJCWMNVAV-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151949 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151949 SCANS=22225 41.038666 1.214 44.026794 0.195 50.015141 0.219 51.022984 1.611 55.054226 0.239 56.049519 0.116 57.069817 0.834 62.015083 0.239 63.022938 1.815 65.038574 44.334999 65.040726 0.589 66.046455 0.136 67.054199 0.197 79.054214 0.13 81.069931 0.118 84.080658 0.359 86.096413 6.422 89.038506 0.145 91.047623 0.171 91.054199 59.386002 91.056953 0.748 91.059921 0.586 91.064346 0.861 91.067207 0.484 94.041328 0.508 95.049133 0.097 105.069801 0.715 109.060417 0.101 109.064804 17.280001 109.066803 0.196 109.069183 0.15 112.112061 1.603 118.065117 1.276 119.037743 0.098 119.041237 0.101 119.043831 0.493 119.049156 100.0 119.051788 1.157 119.054207 0.724 119.060211 9.663 119.062408 0.118 119.065308 0.422 119.069298 0.542 119.074898 0.205 129.139084 0.185 131.085419 0.301 132.081253 0.183 135.04425 0.393 146.097046 0.186 148.075684 0.347 148.112457 0.252 149.712204 0.107 149.714981 0.415 149.717621 0.379 162.091431 0.158 165.069916 0.105 166.077698 0.209 173.521606 0.196 173.524475 0.375 173.526245 0.258 173.53067 0.27 173.534393 0.175 175.123276 2.294 176.071243 0.265 176.092926 0.128 176.095428 0.162 176.097992 0.475 176.100082 0.355 176.107178 83.078003 176.116165 0.518 176.118805 0.221 176.14418 0.315 209.096329 0.647 224.144623 0.208 230.154556 0.225 235.064041 0.917 247.122223 0.323 247.165604 0.133 247.180954 50.910999 247.192764 0.149 247.195419 0.156 266.154602 2.112 271.064209 1.114 325.111267 1.76 337.228485 0.848 366.135895 0.307 409.180054 0.217 410.163513 0.403 499.226105 0.689 500.210999 0.664 517.237488 0.98 END IONS BEGIN IONS TITLE=CCMSLIB00010151950 PEPMASS=517.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ispinesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 INCHIAUX=QJZRFPJCWMNVAV-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151950 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151950 SCANS=22226 57.069687 0.958 65.038391 6.192 84.080505 0.53 86.096382 7.432 91.047012 0.307 91.054054 92.147003 91.059898 1.055 91.064346 1.55 91.067207 0.871 105.069801 1.287 109.064629 4.462 112.112061 2.142 118.064896 0.444 119.049103 100.0 119.059135 4.211 119.065262 0.76 119.069298 0.976 119.074898 0.37 129.139084 0.332 131.085419 0.543 132.081253 0.33 135.04425 0.707 146.097046 0.335 148.112457 0.454 173.53067 0.485 173.534393 0.314 175.123337 3.901 176.071243 0.478 176.107391 74.413002 176.14418 0.568 209.096359 0.57 224.144623 0.375 230.154739 0.406 235.064041 1.65 247.122223 0.581 247.181152 91.649002 266.154602 3.801 271.064209 2.006 325.111267 3.169 337.228485 1.526 366.135895 0.552 409.180054 0.391 410.163513 0.726 499.226105 1.24 500.210999 1.195 517.237488 1.764 END IONS BEGIN IONS TITLE=CCMSLIB00010151951 PEPMASS=517.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ispinesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 INCHIAUX=QJZRFPJCWMNVAV-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151951 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151951 SCANS=22227 57.069687 0.958 65.038391 6.192 84.080505 0.53 86.096199 4.203 91.047012 0.307 91.053986 92.147003 91.060188 1.055 91.064346 1.55 91.067207 0.871 105.069656 1.287 109.064629 4.462 112.111893 2.142 118.064896 0.444 119.048988 100.0 119.059135 4.211 119.065262 0.76 119.069298 0.976 119.074898 0.37 131.085419 0.543 132.081253 0.33 135.043945 0.448 173.53067 0.485 175.123291 3.901 176.107239 45.937 209.096359 0.57 235.064102 1.65 266.154663 0.513 END IONS BEGIN IONS TITLE=CCMSLIB00010151952 PEPMASS=517.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ispinesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 INCHIAUX=QJZRFPJCWMNVAV-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151952 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151952 SCANS=22228 86.096466 9.987 91.054298 33.757 91.059303 0.69 105.070068 0.961 112.11232 1.805 119.049362 41.269001 129.139084 0.446 135.044281 0.95 146.097046 0.45 148.112457 0.61 173.534393 0.422 175.123505 2.701 176.071243 0.642 176.107468 100.0 176.14418 0.763 224.144623 0.504 230.154739 0.545 235.063736 0.451 247.122391 0.579 247.181183 88.945 266.154694 5.108 271.064026 2.696 325.111176 4.258 337.228485 2.051 366.135895 0.742 409.180054 0.525 410.163513 0.975 499.225677 1.666 500.210693 1.251 END IONS BEGIN IONS TITLE=CCMSLIB00010151953 PEPMASS=517.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ispinesib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 INCHIAUX=QJZRFPJCWMNVAV-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151953 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151953 SCANS=22229 86.096466 2.166 91.054291 2.734 119.049454 9.419 119.059135 0.344 135.044403 0.758 175.122955 0.351 176.107483 17.801001 247.122101 0.634 247.181137 100.0 266.154022 0.607 271.064545 1.104 325.111694 0.615 337.228485 1.033 499.226593 1.229 500.211243 1.304 517.237488 1.925 END IONS BEGIN IONS TITLE=CCMSLIB00010151954 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151954 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151954 SCANS=22230 41.03867 2.602 42.033936 0.096 43.041748 0.05 44.049557 0.279 50.015179 0.564 51.022987 5.199 53.038635 0.565 54.010056 0.109 56.049526 0.579 57.057354 0.312 58.065105 14.8 62.015114 0.679 63.022945 5.245 65.038582 43.833 65.040665 0.494 65.042938 0.054 71.072922 0.082 72.080742 0.065 75.023033 0.056 77.038574 7.839 78.046432 0.144 80.049515 0.069 82.065132 0.311 89.038612 0.348 90.046486 0.122 91.041389 0.059 91.04998 0.127 91.054207 100.0 91.057014 1.536 91.059822 0.139 91.068047 0.059 95.049156 7.906 99.091644 0.785 100.075661 1.603 102.046432 0.874 103.054237 15.399 103.05735 0.162 104.04953 0.106 105.044769 1.367 106.065201 0.058 115.054253 0.391 115.086578 0.127 116.062096 0.154 117.057335 0.745 117.069923 0.104 118.065079 0.122 120.080772 0.087 127.086517 0.534 128.04953 1.769 128.062088 0.089 129.0448 0.058 129.057434 0.132 129.069946 0.096 129.102219 0.155 130.05452 0.055 130.059387 0.443 130.062302 0.053 130.06517 83.841003 130.067642 0.593 130.070099 0.722 130.072479 0.222 130.075928 0.066 131.063858 0.056 131.067062 0.3 131.072983 44.876999 131.075409 0.621 131.077988 0.44 131.080612 0.194 131.083664 0.051 132.080826 0.381 133.064789 0.052 141.057404 0.152 142.065186 0.347 143.072998 3.309 143.081406 0.087 144.080826 1.809 144.089264 0.07 145.088669 0.296 146.060135 0.12 146.096497 0.194 148.075775 0.077 148.112061 4.725 149.713791 0.145 149.716034 0.273 150.091293 0.615 154.064987 0.067 156.080795 0.379 158.096497 0.536 159.091736 0.266 160.099579 0.832 170.096603 0.286 173.107574 0.148 173.515549 0.17 173.521652 0.194 173.524475 0.233 173.528809 0.185 173.531204 0.168 187.123154 0.488 188.121109 0.055 188.130936 9.124 189.138763 0.091 190.122772 3.138 206.081787 0.064 217.134201 0.059 235.144348 2.569 263.139252 2.101 267.116394 19.872 267.129395 0.112 267.133087 0.15 444.195801 0.133 END IONS BEGIN IONS TITLE=CCMSLIB00010151955 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151955 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151955 SCANS=22231 58.064877 44.32 65.038292 2.385 91.053894 100.0 91.060135 1.819 99.091248 2.056 100.075256 2.706 127.086243 3.491 131.072708 19.094 143.072678 2.645 148.111801 11.571 150.091034 5.856 173.515549 2.227 173.521698 2.549 173.528809 2.43 173.531204 2.201 188.130661 20.622 190.122513 5.38 235.144272 33.694 263.139252 27.563 267.116455 43.394001 444.195801 1.742 END IONS BEGIN IONS TITLE=CCMSLIB00010151956 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151956 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151956 SCANS=22232 58.064865 44.32 65.038292 2.385 91.053886 100.0 91.060135 1.819 100.075241 2.706 131.072708 19.094 143.072678 2.645 148.111862 7.447 150.090973 5.856 173.528809 2.43 188.130753 20.622 190.122665 5.38 267.116577 5.438 END IONS BEGIN IONS TITLE=CCMSLIB00010151957 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151957 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151957 SCANS=22233 58.064896 80.280998 91.053955 31.843 99.091248 4.738 100.075272 3.91 127.086243 8.045 148.111771 26.666 150.09111 10.687 173.514328 3.232 173.531204 5.072 188.12944 3.613 190.122375 12.213 235.144272 77.646004 263.139038 21.438 267.116333 100.0 444.195801 4.015 END IONS BEGIN IONS TITLE=CCMSLIB00010151958 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151958 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151958 SCANS=22234 58.064873 34.029999 148.111816 8.929 173.516312 5.731 173.521698 6.56 235.144257 50.066002 263.139343 70.939003 267.116577 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151959 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151959 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151959 SCANS=22235 58.064976 39.359001 91.054031 100.0 131.072922 18.583 148.111786 5.192 150.090897 6.262 173.528809 8.606 188.131073 17.653999 190.123367 5.642 267.115906 6.537 END IONS BEGIN IONS TITLE=CCMSLIB00010151960 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151960 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151960 SCANS=22236 58.064972 56.105999 91.054138 19.719999 148.112167 21.707001 173.530914 13.462 235.144699 65.425003 263.139679 15.12 267.116913 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151961 PEPMASS=529.248 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=MCE-DRUG NAME=Ibutamoren [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1 INCHIAUX=UMUPQWIGCOZEOY-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151961 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151961 SCANS=22237 58.064976 25.469999 173.516312 11.653 235.144577 42.146999 263.139709 66.445 267.116913 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151962 PEPMASS=340.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hexetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 INCHI=InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 INCHIAUX=DTOUUUZOYKYHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151962 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151962 SCANS=22238 41.038616 8.166 42.033844 2.04 43.04166 0.369 43.054256 6.845 44.049477 10.329 44.052677 0.231 53.013416 0.202 53.038628 0.101 55.054184 1.612 56.049419 1.166 57.057301 0.252 57.069824 17.773001 57.074547 0.181 58.061337 0.433 58.06506 100.0 58.068108 1.429 58.071712 0.81 58.932625 0.284 59.93021 0.191 59.94043 0.124 61.01046 0.211 67.041618 0.188 67.054092 0.615 68.049431 1.478 69.05722 0.156 69.069733 6.171 70.06501 5.349 71.060303 9.828 71.085411 7.278 71.090065 0.156 72.06813 0.624 72.080605 3.374 73.075729 0.167 79.021057 0.911 79.054192 0.688 80.049393 0.327 81.016853 0.342 81.057236 0.901 81.069862 0.358 82.065041 1.668 83.072853 0.182 83.085304 0.212 84.080589 6.196 85.075935 2.625 86.083763 15.444 86.086227 0.188 86.096275 0.561 87.091599 1.806 94.065079 0.823 95.085411 0.635 96.080696 4.084 97.075897 0.226 97.08844 0.11 98.096306 4.883 99.091522 0.229 109.101105 0.483 110.096382 0.295 111.104126 0.34 111.116913 0.403 112.111992 0.438 123.938499 0.193 125.119781 0.168 126.127602 0.381 128.143204 0.571 137.954361 0.66 139.950256 0.264 140.14328 12.411 142.159012 4.147 144.174637 1.085 149.710754 0.543 149.71376 0.24 149.716583 0.363 149.718704 0.135 154.159317 0.261 154.94693 0.296 155.964905 0.217 156.144409 0.487 156.151443 0.355 156.174683 76.158997 156.189514 0.195 156.204544 0.602 156.944275 0.177 168.174728 15.348 170.190353 4.76 173.521759 0.16 173.522934 0.307 173.526276 0.212 173.530579 0.225 180.174652 0.379 181.944107 0.483 182.19046 3.274 183.940857 0.219 184.191025 0.186 184.193481 1.945 184.206161 2.555 185.201401 0.974 196.205887 0.625 197.201355 3.873 198.221664 2.26 199.21698 11.263 199.955292 0.763 201.952988 0.373 211.217117 1.947 213.232864 1.986 217.966629 0.253 240.268631 0.227 254.284576 1.76 309.327026 0.591 323.342651 1.039 340.368317 23.969 END IONS BEGIN IONS TITLE=CCMSLIB00010151963 PEPMASS=340.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hexetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 INCHI=InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 INCHIAUX=DTOUUUZOYKYHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151963 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151963 SCANS=22239 41.038502 2.114 42.033779 2.662 43.041649 0.34 43.054146 2.173 44.049412 12.986 44.052677 0.303 55.054077 1.712 56.049343 1.531 57.057339 0.227 57.069721 13.686 57.074547 0.237 58.061199 0.569 58.064983 90.662003 58.068363 1.877 58.071712 1.064 61.01046 0.277 67.053879 0.494 69.069649 8.103 70.064919 6.041 71.060181 0.372 71.08532 9.557 71.090065 0.204 72.080589 4.43 73.075729 0.22 79.021042 1.196 81.016747 0.334 81.070007 0.327 82.064873 0.403 83.085182 0.249 84.080559 8.135 85.075829 0.849 86.083656 2.8 86.096191 0.601 87.091522 0.531 95.08532 0.497 96.08046 0.493 97.075897 0.297 98.09623 2.789 99.091484 0.3 109.101074 0.336 111.103981 0.22 111.116928 0.529 112.111946 0.575 123.938499 0.254 126.127579 0.5 128.143204 0.75 137.95433 0.867 139.950256 0.346 140.143295 13.623 142.159012 5.445 144.174637 1.424 149.710754 0.713 154.159317 0.343 154.94693 0.389 155.964905 0.284 156.144409 0.639 156.151443 0.466 156.174683 100.0 156.189514 0.256 156.204544 0.791 156.944275 0.233 168.174789 15.487 170.190353 6.25 173.523865 0.403 173.530579 0.296 180.174652 0.497 181.944107 0.634 182.190475 4.299 183.940857 0.287 184.191025 0.245 184.206161 3.354 185.201401 1.279 196.205887 0.821 197.201355 5.086 198.221756 1.438 199.217041 14.788 199.955292 1.002 201.952988 0.49 211.217117 2.557 213.232864 2.607 217.966629 0.332 240.268631 0.297 254.284576 2.311 309.327026 0.776 323.342651 1.364 340.368317 31.472 END IONS BEGIN IONS TITLE=CCMSLIB00010151964 PEPMASS=340.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hexetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 INCHI=InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 INCHIAUX=DTOUUUZOYKYHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151964 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151964 SCANS=22240 41.038502 2.332 42.033772 2.936 43.041649 0.375 43.054146 2.397 44.049385 14.324 44.052677 0.335 55.054077 1.888 56.049343 1.688 57.057339 0.25 57.069714 15.095 57.074547 0.262 58.061199 0.628 58.064945 100.0 58.06842 2.07 58.07011 1.975 58.071712 1.174 61.01046 0.305 67.053879 0.545 69.069641 8.938 70.064903 6.663 71.060181 0.41 71.085304 10.541 71.090065 0.225 72.080528 4.886 73.075729 0.242 79.021042 1.319 81.016747 0.369 81.070007 0.361 82.064873 0.445 83.085182 0.274 84.080521 8.973 85.075829 0.936 86.083603 3.088 86.096191 0.663 87.091385 0.239 95.08532 0.548 96.08046 0.544 97.075897 0.327 98.096199 3.076 99.091484 0.331 109.101074 0.371 111.103981 0.242 111.11705 0.258 112.111946 0.634 123.938499 0.28 126.127579 0.551 128.143112 0.571 137.954315 0.956 139.949768 0.382 140.143204 4.777 142.158752 0.631 154.946899 0.429 155.964615 0.305 156.174683 5.996 156.189514 0.282 156.944275 0.257 168.17482 5.717 170.190491 0.563 173.523926 0.444 182.190201 0.618 184.191025 0.27 184.206421 0.547 185.201599 0.833 199.216614 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010151965 PEPMASS=340.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hexetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 INCHI=InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 INCHIAUX=DTOUUUZOYKYHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151965 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151965 SCANS=22241 42.033855 0.332 44.049503 2.876 57.069904 0.625 58.065056 33.500999 58.068165 0.533 58.070274 0.413 69.069748 0.732 70.065018 0.846 71.085457 0.76 72.080658 2.293 84.080635 2.248 86.083771 1.179 87.091576 0.531 98.096512 0.314 111.116875 0.529 128.143295 0.75 137.954361 0.63 139.95079 0.32 140.143265 13.623 142.158997 5.445 144.174622 1.424 154.159317 0.343 154.94696 0.369 155.965179 0.284 156.144363 0.639 156.174606 100.0 156.204468 0.791 168.174744 15.487 170.190323 6.25 173.523804 0.361 180.174652 0.497 181.944107 0.634 182.190475 4.299 183.940857 0.287 184.206161 3.354 185.201218 1.279 196.205872 0.821 197.201279 3.715 198.221741 1.438 199.216949 13.745 199.954971 0.502 211.21701 1.893 213.232758 2.464 254.284393 1.967 323.34259 0.921 340.366608 5.023 END IONS BEGIN IONS TITLE=CCMSLIB00010151966 PEPMASS=340.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=hexetidine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 INCHI=InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 INCHIAUX=DTOUUUZOYKYHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151966 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151966 SCANS=22242 44.049629 0.452 58.065136 6.949 72.080742 0.857 84.080925 0.387 128.143158 0.376 140.143433 5.639 142.159073 3.151 144.174683 0.67 149.710754 0.81 156.14447 0.705 156.151443 0.529 156.174759 100.0 156.204636 0.656 168.174896 5.798 170.190399 2.755 173.530579 0.336 182.190567 2.274 184.205978 0.938 185.201538 0.713 196.205933 0.388 197.201416 5.774 198.221802 0.609 199.217148 16.790001 199.95546 1.138 201.952988 0.557 211.217209 2.903 213.232956 2.96 217.966629 0.377 240.268631 0.338 254.284729 2.624 309.327026 0.881 323.342712 1.548 340.368591 35.731998 END IONS BEGIN IONS TITLE=CCMSLIB00010151967 PEPMASS=614.777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Diatrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=YVPYQUNUQOZFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151967 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151967 SCANS=22243 148.039383 24.570999 149.713959 18.046 149.715988 44.023998 149.718201 8.77 173.523788 47.067001 173.526138 45.737 173.529831 36.324001 173.533112 23.568001 233.055862 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151968 PEPMASS=614.777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Diatrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=YVPYQUNUQOZFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151968 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151968 SCANS=22244 148.039383 46.026001 173.526138 85.675003 173.529831 68.042 173.533112 44.147999 233.055847 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151969 PEPMASS=614.777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Diatrizoic acid [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=YVPYQUNUQOZFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151969 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151969 SCANS=22245 148.039383 46.026001 173.526138 85.675003 233.056107 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151976 PEPMASS=1084.45 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=MCE-DRUG NAME=ARGIPRESSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O INCHI=InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=KBZOIRJILGZLEJ-LGYYRGKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151976 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151976 SCANS=22252 51.022945 6.798 70.064896 67.32 77.038506 10.175 84.044136 14.259 91.054161 12.999 93.069839 4.987 95.049065 26.669001 101.070755 13.287 103.054115 46.442001 105.044601 6.094 113.070381 9.915 120.080605 100.0 136.075668 18.591 149.71843 9.161 165.101883 12.742 173.519897 36.338001 173.523956 40.688 214.130203 17.530001 226.082413 11.877 237.135361 13.146 295.056976 15.761 END IONS BEGIN IONS TITLE=CCMSLIB00010151977 PEPMASS=1084.45 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=MCE-DRUG NAME=ARGIPRESSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O INCHI=InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=KBZOIRJILGZLEJ-LGYYRGKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151977 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151977 SCANS=22253 70.064896 100.0 84.044136 21.181 101.070755 19.737 113.070381 14.729 120.080513 99.683998 136.075668 27.615999 149.71843 13.608 165.101883 18.927 173.519897 53.978001 173.523956 60.438999 214.130203 26.039 226.082413 17.643 237.135361 19.527 295.056976 23.412001 END IONS BEGIN IONS TITLE=CCMSLIB00010151979 PEPMASS=1084.45 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=MCE-DRUG NAME=ARGIPRESSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O INCHI=InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=KBZOIRJILGZLEJ-LGYYRGKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151979 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151979 SCANS=22255 70.064896 100.0 84.044121 17.254999 120.080536 84.014999 136.075607 27.615999 173.520615 53.978001 END IONS BEGIN IONS TITLE=CCMSLIB00010151980 PEPMASS=1084.45 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=MCE-DRUG NAME=ARGIPRESSIN [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O INCHI=InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 INCHIAUX=KBZOIRJILGZLEJ-LGYYRGKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151980 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151980 SCANS=22256 70.064896 73.324997 84.044151 21.247999 101.070755 19.799999 113.070381 14.775 120.08049 100.0 136.075729 25.941999 165.101883 18.987 173.523956 60.631001 214.130203 26.122 226.082413 17.698999 237.135361 19.589001 295.056976 23.486 END IONS BEGIN IONS TITLE=CCMSLIB00010151981 PEPMASS=1153.59 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=MCE-DRUG NAME=Fertirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 INCHIAUX=DGCPIBPDYFLAAX-YTAGXALCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151981 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151981 SCANS=22257 56.049435 12.753 70.064987 32.811001 81.044693 10.946 83.060287 17.367001 84.044312 32.146999 93.04467 8.982 110.071175 71.398003 115.054047 9.032 117.057266 9.548 130.064987 8.222 132.080597 17.558001 143.117783 28.139999 148.086853 7.91 149.698624 16.834999 149.708847 21.381001 149.713425 11.533 149.71637 37.099998 149.719635 36.882999 149.729584 18.818001 159.09166 46.612999 173.521027 68.115997 173.522919 70.984001 173.52626 54.18 173.529037 64.901001 176.081741 28.363001 221.103516 62.837002 249.098633 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151982 PEPMASS=1153.59 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=MCE-DRUG NAME=Fertirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 INCHIAUX=DGCPIBPDYFLAAX-YTAGXALCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151982 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151982 SCANS=22258 70.064926 32.811001 110.071083 34.112999 143.117783 28.139999 149.698624 16.834999 149.708847 21.381001 149.719635 36.882999 149.729584 18.818001 159.091629 46.612999 173.521027 68.115997 173.529434 64.901001 176.081573 28.363001 221.103531 49.902 249.098709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151983 PEPMASS=1153.59 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=MCE-DRUG NAME=Fertirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 INCHIAUX=DGCPIBPDYFLAAX-YTAGXALCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151983 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151983 SCANS=22259 70.064957 42.416 110.071083 50.081001 159.091537 37.978001 173.521027 100.0 176.081665 41.639 221.103455 52.870998 249.098679 27.983999 END IONS BEGIN IONS TITLE=CCMSLIB00010151984 PEPMASS=1153.59 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=MCE-DRUG NAME=Fertirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 INCHIAUX=DGCPIBPDYFLAAX-YTAGXALCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151984 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151984 SCANS=22260 149.698624 25.940001 149.708847 32.944 149.719635 56.828999 149.729584 28.996 173.529236 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151985 PEPMASS=1153.59 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=MCE-DRUG NAME=Fertirelin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 INCHI=InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 INCHIAUX=DGCPIBPDYFLAAX-YTAGXALCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151985 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151985 SCANS=22261 70.064903 32.811001 143.117783 28.139999 159.09169 46.612999 173.529678 55.924 176.081406 16.416 221.103577 49.902 249.098709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010151986 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151986 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151986 SCANS=22262 42.03381 3.087 44.049431 10.981 51.022976 1.164 56.049438 1.869 57.057175 2.952 58.065052 2.321 63.022945 0.451 70.064964 8.288 72.080589 100.0 72.085526 1.25 72.08783 1.723 77.038544 1.508 78.046448 0.873 91.054039 1.529 95.049156 1.102 102.046425 1.369 107.049057 1.88 115.054245 0.434 126.046425 1.084 127.05426 0.988 128.062088 11.413 129.069946 11.007 145.064972 2.158 149.708038 0.647 149.712418 1.154 149.71434 1.405 149.717987 2.637 149.721237 0.542 165.070023 1.159 166.122726 1.026 173.516647 0.91 173.52449 1.42 173.528885 1.496 388.227356 15.799 END IONS BEGIN IONS TITLE=CCMSLIB00010151987 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151987 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151987 SCANS=22263 42.03381 3.087 44.049431 10.981 56.049438 1.869 57.057175 2.952 58.065052 2.321 70.064964 8.288 72.080589 100.0 72.085526 1.25 72.08783 1.723 91.054039 1.529 107.049057 1.88 129.070023 3.372 145.064972 2.158 166.122726 1.026 173.516647 0.91 173.528885 1.496 388.227356 15.799 END IONS BEGIN IONS TITLE=CCMSLIB00010151988 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151988 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151988 SCANS=22264 42.033806 3.527 44.049435 12.546 56.049438 2.136 57.057186 3.372 58.065056 1.234 70.064949 9.469 72.080605 100.0 72.085526 1.428 91.054115 1.747 107.048988 2.148 129.070068 3.852 145.065033 2.465 END IONS BEGIN IONS TITLE=CCMSLIB00010151989 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151989 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151989 SCANS=22265 72.080383 100.0 173.528885 7.457 388.227356 78.728996 END IONS BEGIN IONS TITLE=CCMSLIB00010151990 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151990 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151990 SCANS=22266 42.033817 1.488 44.049419 5.846 57.057144 1.199 58.065052 2.321 70.064995 4.712 72.080612 100.0 72.085526 1.21 72.08783 1.723 91.053947 1.236 107.049133 1.696 129.069962 2.826 145.064911 2.018 166.122726 1.026 173.516647 0.91 END IONS BEGIN IONS TITLE=CCMSLIB00010151992 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=MCE-DRUG NAME=4-Hydroxytamoxifen [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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/b26-25- INCHIAUX=TXUZVZSFRXZGTL-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151992 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151992 SCANS=22268 72.080368 100.0 173.528885 7.629 388.227173 72.255997 END IONS BEGIN IONS TITLE=CCMSLIB00010151993 PEPMASS=397.009 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=MCE-DRUG NAME=sulconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151993 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151993 SCANS=22269 42.033897 0.084 44.979424 0.59 46.968353 0.351 48.984013 1.081 50.015171 0.315 51.022984 3.316 52.02634 0.586 52.030785 0.103 53.038643 0.562 54.010059 0.088 54.042 0.094 54.046429 0.146 55.017845 0.093 61.00732 0.134 62.015118 2.167 63.022934 11.394 64.030762 0.827 64.960274 0.188 65.038589 2.344 66.046417 0.25 68.979347 0.687 69.044609 0.144 72.983932 7.058 74.015076 0.163 74.981018 0.22 74.999596 1.774 75.022934 0.197 77.038582 1.296 78.041931 0.473 78.046402 1.152 79.049759 0.421 79.054237 0.149 87.022957 0.149 88.030762 0.83 89.038559 24.906 89.041183 0.398 89.043709 0.076 90.046402 10.542 90.049217 0.145 95.049149 6.512 96.052513 1.922 96.983948 0.412 98.999603 14.156 99.002541 0.176 102.046387 0.073 103.05423 0.718 104.062027 0.24 105.044746 0.934 106.041512 0.078 106.048149 0.276 111.022903 0.091 113.038582 0.911 114.046417 1.71 115.012314 1.146 115.054253 6.58 116.015656 0.41 118.041245 0.068 118.065132 0.067 121.010696 0.115 122.999603 0.186 125.009842 0.42 125.015236 100.0 125.017334 1.09 125.020691 0.831 125.024139 0.749 125.031898 0.449 125.036339 0.374 130.065277 0.072 132.057022 1.297 139.030975 1.399 142.013565 0.177 143.007278 9.718 143.014023 0.099 144.010651 4.164 147.022888 0.068 147.026352 6.09 148.007446 0.086 148.034164 6.389 149.01532 11.568 149.01799 0.12 149.022217 0.065 149.704712 0.101 149.714432 0.32 149.717178 0.307 149.720993 0.133 149.729584 0.096 150.023148 1.812 158.976379 0.926 163.054337 0.233 167.979691 0.178 168.987167 0.187 173.519653 0.144 173.521973 0.108 173.524475 0.22 173.527695 0.176 180.987564 0.159 182.976517 0.342 182.993683 0.073 183.003204 17.858999 185.038727 0.075 185.054596 1.007 186.046555 0.113 186.057892 0.846 187.054398 0.468 188.06221 0.246 189.070007 1.323 190.07785 0.457 199.030899 0.289 225.046844 2.1 259.00769 0.183 260.015747 0.967 294.985046 1.673 328.973114 1.48 397.014832 0.149 397.144867 1.015 END IONS BEGIN IONS TITLE=CCMSLIB00010151994 PEPMASS=397.009 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=MCE-DRUG NAME=sulconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151994 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151994 SCANS=22270 69.044609 0.326 89.038437 1.372 95.048897 0.476 98.999397 0.666 115.012207 0.661 125.015144 100.0 125.024216 1.696 125.031898 1.016 125.036339 0.847 143.007233 13.769 144.01059 6.529 147.026031 0.389 148.034164 1.345 149.01532 2.894 158.976379 2.097 168.987167 0.423 173.519653 0.326 173.52861 0.398 183.003265 40.432999 185.054596 2.28 186.057892 1.915 225.046967 0.968 260.016663 0.551 294.985809 2.8 328.973114 3.351 397.014832 0.336 397.144867 2.299 END IONS BEGIN IONS TITLE=CCMSLIB00010151995 PEPMASS=397.009 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=MCE-DRUG NAME=sulconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151995 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151995 SCANS=22271 89.038437 1.372 95.048897 0.476 98.999397 0.666 115.012207 0.661 125.015175 100.0 125.02417 1.696 125.031944 1.016 125.036522 0.847 143.007248 13.769 144.01062 6.529 147.026031 0.389 148.034073 1.345 149.015289 2.894 158.976471 1.044 183.00354 0.831 225.046967 0.968 260.016754 0.546 END IONS BEGIN IONS TITLE=CCMSLIB00010151996 PEPMASS=397.009 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=MCE-DRUG NAME=sulconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151996 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151996 SCANS=22272 125.015144 100.0 125.024208 1.674 125.036232 0.802 143.007217 7.971 144.01059 3.43 148.034439 0.599 149.015427 1.188 158.976318 2.382 173.519653 0.476 183.003357 21.499001 185.054565 3.174 186.057907 2.358 260.016602 0.807 294.985779 3.489 397.144775 1.126 END IONS BEGIN IONS TITLE=CCMSLIB00010151997 PEPMASS=397.009 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=MCE-DRUG NAME=sulconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151997 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151997 SCANS=22273 69.044609 0.599 125.015091 100.0 125.024307 1.679 125.03183 1.195 125.036125 0.771 143.007172 4.083 144.010437 1.595 158.976379 3.848 168.987167 0.776 173.52861 0.73 183.003235 74.179001 185.054611 4.183 186.057892 3.513 294.98584 5.137 328.973114 6.147 397.014832 0.617 397.144897 4.218 END IONS BEGIN IONS TITLE=CCMSLIB00010151998 PEPMASS=530.249 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=MCE-DRUG NAME=AST 487 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1 INCHI=InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) INCHIAUX=ODPGGGTTYSGTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151998 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151998 SCANS=22274 42.033958 0.147 43.511974 0.183 44.049557 5.482 54.033859 0.517 55.01786 0.077 56.049526 0.565 57.057362 0.227 58.065197 0.476 66.021248 0.282 67.029068 0.146 70.06514 0.161 72.08078 4.942 81.044731 2.508 82.02877 3.233 83.060356 0.085 84.068176 0.172 84.080826 0.615 85.076019 0.681 86.083817 0.167 87.091736 0.586 90.033791 0.333 99.055321 0.236 104.049461 0.231 113.107307 1.551 115.118217 0.096 115.122932 24.907 115.127739 0.127 115.130463 0.31 115.14164 0.164 124.055771 0.662 127.035507 0.75 136.039398 0.078 145.039658 0.087 149.700897 0.128 149.704834 0.181 149.709244 0.27 149.712631 0.304 149.715652 0.505 149.719543 0.33 149.722534 0.129 149.725281 0.26 149.729019 0.18 149.732849 0.124 149.736649 0.096 154.046555 0.169 162.066406 2.171 173.521866 0.221 173.524506 0.349 173.527298 0.315 173.531036 0.213 174.017227 0.593 174.025146 0.525 174.052795 100.0 174.081085 0.532 174.088455 0.692 174.097809 0.235 199.049957 0.07 216.076889 0.212 243.088104 28.846001 243.146057 0.175 416.069946 0.163 416.133362 5.379 530.248413 5.273 END IONS BEGIN IONS TITLE=CCMSLIB00010151999 PEPMASS=530.249 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=MCE-DRUG NAME=AST 487 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1 INCHI=InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) INCHIAUX=ODPGGGTTYSGTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010151999 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010151999 SCANS=22275 43.511974 0.183 56.049564 0.277 58.065258 0.269 72.080818 1.517 81.0448 0.894 82.028793 3.233 84.080902 0.468 87.091789 0.4 99.055298 0.236 113.107262 1.551 115.122902 24.907 115.130463 0.31 115.14164 0.164 124.055771 0.662 127.035583 0.75 154.046555 0.169 162.066452 2.171 173.525589 0.346 173.528229 0.315 173.531036 0.213 174.017227 0.593 174.025146 0.525 174.052795 100.0 174.081085 0.532 174.088455 0.692 174.097809 0.235 243.08812 28.846001 243.146057 0.175 416.069946 0.163 416.133362 5.379 530.248413 5.273 END IONS BEGIN IONS TITLE=CCMSLIB00010152000 PEPMASS=530.249 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=MCE-DRUG NAME=AST 487 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1 INCHI=InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) INCHIAUX=ODPGGGTTYSGTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152000 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152000 SCANS=22276 43.511974 0.183 56.049564 0.277 58.065258 0.269 72.080818 1.517 81.0448 0.894 82.028793 3.233 84.080902 0.468 87.091789 0.4 99.055298 0.236 113.107384 1.224 115.123085 10.601 115.130325 0.188 124.055771 0.662 127.035583 0.75 154.046555 0.169 162.066452 2.171 173.525589 0.346 174.017227 0.593 174.025146 0.525 174.052795 100.0 174.081085 0.532 174.088455 0.692 174.097809 0.235 243.08815 28.846001 243.146057 0.175 END IONS BEGIN IONS TITLE=CCMSLIB00010152001 PEPMASS=530.249 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=MCE-DRUG NAME=AST 487 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1 INCHI=InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) INCHIAUX=ODPGGGTTYSGTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152001 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152001 SCANS=22277 113.106949 6.037 115.122658 100.0 173.528229 2.562 174.052521 11.102 243.087845 10.258 416.069946 1.325 416.133423 23.681 530.248474 42.893002 END IONS BEGIN IONS TITLE=CCMSLIB00010152002 PEPMASS=530.249 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=MCE-DRUG NAME=AST 487 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1 INCHI=InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) INCHIAUX=ODPGGGTTYSGTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152002 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152002 SCANS=22278 113.107307 6.226 115.12294 100.0 115.130547 1.245 115.14164 0.66 173.531036 0.855 174.052765 27.233 243.088043 23.659 416.133331 21.594999 530.248291 9.531 END IONS BEGIN IONS TITLE=CCMSLIB00010152003 PEPMASS=545.02 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=MCE-DRUG NAME=2-Cl-IB-Meca [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 INCHIAUX=IPSYPUKKXMNCNQ-PFHKOEEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152003 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152003 SCANS=22279 42.033913 0.548 42.884281 0.428 42.88625 0.279 43.017933 0.411 44.049599 0.197 45.033604 0.71 51.022972 0.205 55.017899 1.379 57.033386 2.437 58.028706 5.899 60.044445 0.547 62.015099 0.186 63.022923 1.54 64.030762 0.441 66.046379 0.273 71.012772 0.385 73.028351 1.995 75.022926 0.145 83.012802 1.513 85.028305 35.139 85.030655 0.158 85.033669 0.606 85.037376 0.713 86.060143 0.182 88.03923 1.947 89.038567 8.488 90.046341 12.319 90.048843 0.157 96.044418 0.324 100.039238 0.195 101.023232 0.548 102.054832 0.615 103.038902 0.567 111.00769 0.218 114.054901 0.685 118.050064 0.396 124.039192 0.187 142.049942 1.19 149.709702 0.217 149.713303 0.742 149.715561 0.817 149.719299 0.605 149.72319 0.221 149.727081 0.133 160.060471 15.904 173.519272 0.562 173.521652 0.348 173.523651 0.687 173.526382 0.433 173.528595 0.548 173.531097 0.363 182.022888 1.243 216.901215 0.611 216.951263 100.0 216.989349 0.478 217.000702 0.659 223.085892 0.937 259.062714 1.483 385.966736 21.837 427.979584 0.293 485.981415 0.402 545.018188 3.696 END IONS BEGIN IONS TITLE=CCMSLIB00010152004 PEPMASS=545.02 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=MCE-DRUG NAME=2-Cl-IB-Meca [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 INCHIAUX=IPSYPUKKXMNCNQ-PFHKOEEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152004 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152004 SCANS=22280 42.884026 0.428 42.88625 0.279 57.033329 2.437 58.028584 4.33 73.028053 0.512 85.028282 35.139 85.033669 0.606 85.037376 0.713 88.038994 0.578 89.038681 0.509 90.04615 4.962 101.023071 0.464 102.054741 0.615 103.038795 0.567 118.050064 0.396 142.049927 1.19 160.060501 15.904 173.519272 0.562 173.528595 0.548 173.531097 0.363 182.022873 1.243 216.901215 0.611 216.951263 100.0 216.989349 0.478 217.000702 0.659 223.085892 0.937 259.062714 1.483 385.966888 21.837 427.979584 0.293 485.981415 0.402 545.018188 3.696 END IONS BEGIN IONS TITLE=CCMSLIB00010152005 PEPMASS=545.02 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=MCE-DRUG NAME=2-Cl-IB-Meca [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 INCHIAUX=IPSYPUKKXMNCNQ-PFHKOEEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152005 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152005 SCANS=22281 57.033298 2.437 58.028549 4.33 73.028053 0.512 85.028137 34.859001 85.033943 0.606 85.037376 0.713 88.038994 0.578 89.038681 0.509 90.04615 4.962 101.023071 0.464 102.054741 0.615 103.038597 0.567 160.060364 2.017 173.519272 0.562 182.022873 1.243 216.901215 0.611 216.951263 100.0 216.989349 0.478 217.000702 0.659 223.085892 0.937 259.062714 1.483 385.96817 3.355 END IONS BEGIN IONS TITLE=CCMSLIB00010152006 PEPMASS=545.02 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=MCE-DRUG NAME=2-Cl-IB-Meca [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 INCHIAUX=IPSYPUKKXMNCNQ-PFHKOEEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152006 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152006 SCANS=22282 42.884026 1.218 42.88625 0.795 57.033501 1.176 58.028816 1.709 85.028419 100.0 85.033325 1.381 103.039032 1.316 118.050064 1.126 142.050018 3.386 160.060577 45.261002 173.528595 1.559 216.951385 9.227 385.966949 62.144001 427.979584 0.835 485.981415 1.145 545.018188 3.843 END IONS BEGIN IONS TITLE=CCMSLIB00010152007 PEPMASS=545.02 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=MCE-DRUG NAME=2-Cl-IB-Meca [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 INCHIAUX=IPSYPUKKXMNCNQ-PFHKOEEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152007 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152007 SCANS=22283 85.028297 100.0 142.049728 5.918 160.060379 93.697998 173.531097 4.388 385.966125 93.712997 545.018188 44.712002 END IONS BEGIN IONS TITLE=CCMSLIB00010152008 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152008 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152008 SCANS=22284 44.049545 3.578 51.022987 1.227 53.038631 2.567 56.049549 5.922 63.022911 1.046 64.030769 1.147 65.038597 2.83 70.065155 1.796 75.022919 1.192 77.038574 3.627 78.046356 1.039 79.054237 2.188 80.049454 2.808 80.062057 0.682 82.04129 1.696 89.038567 2.654 91.054222 3.928 92.025642 16.429001 95.049141 27.388 100.018181 1.501 104.049492 2.272 105.044731 3.828 105.057274 1.557 106.065125 10.318 107.049202 0.814 107.07296 7.205 108.056992 3.592 109.044762 1.324 109.064758 0.784 110.03624 2.11 111.044113 0.691 115.054199 1.348 116.049484 4.262 117.04467 1.914 117.057304 1.436 118.06514 5.55 119.049103 0.845 119.072983 6.334 120.044441 1.013 121.044785 1.203 121.064758 0.684 122.040047 1.179 125.059746 30.049999 126.033783 1.104 127.029022 2.076 128.049469 2.138 129.044739 2.444 130.039948 1.217 130.06517 1.198 132.044418 3.136 132.080627 1.581 133.052216 1.497 133.088593 1.202 134.060104 27.996 134.083878 1.263 135.055313 3.461 135.067932 8.588 136.055649 1.337 136.075836 11.872 138.034851 0.871 143.060486 2.278 144.044373 1.204 144.080841 0.758 145.039612 2.01 145.088623 1.118 146.040115 10.019 146.060257 3.123 147.035294 8.481 147.067947 3.437 148.030579 2.042 148.05574 9.228 148.075867 5.024 149.051071 4.729 149.696747 0.684 149.706299 0.756 149.709534 2.415 149.71283 1.757 149.71579 4.611 149.718857 2.526 149.722214 2.416 149.731369 0.769 149.734436 0.647 150.071381 1.82 150.091415 58.714001 154.039963 2.007 155.035217 4.702 160.07579 3.315 161.08374 4.081 162.071777 2.615 162.078934 2.294 162.091599 7.41 163.066696 18.479 163.086655 2.034 164.050827 8.751 164.061996 3.287 165.04599 6.484 173.519012 2.784 173.523056 3.267 173.525513 3.311 174.091736 5.84 175.086716 1.126 176.062134 8.257 176.107162 61.903999 177.102493 6.975 188.049515 0.992 188.062393 2.037 189.082504 9.865 189.102264 3.651 190.066544 6.607 190.077713 100.0 190.110123 2.384 191.118088 14.644 193.11351 1.304 193.133636 79.907997 194.06044 0.691 199.066803 1.304 201.069443 0.666 202.047409 2.393 204.093796 1.71 216.093643 31.402 296.120941 1.405 305.07019 5.451 307.048798 1.429 321.06546 3.259 322.072632 2.241 323.08139 2.464 336.075867 1.923 337.09552 13.214 350.091064 2.052 352.106842 1.46 364.106934 8.894 365.114868 6.945 373.106781 1.518 392.158356 1.794 424.127686 26.228001 450.142578 6.308 573.211975 38.223999 END IONS BEGIN IONS TITLE=CCMSLIB00010152009 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152009 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152009 SCANS=22285 56.049568 5.922 70.065178 1.796 95.049263 1.472 106.065193 1.448 107.073318 1.447 108.057159 1.6 118.065407 2.65 119.073067 6.334 125.060036 5.185 133.052292 1.497 134.060165 19.427999 135.068146 6.728 136.075867 11.872 146.040207 2.897 146.060638 2.646 147.068039 3.437 148.055847 5.302 148.076096 5.024 149.051285 3.636 149.719315 1.777 150.071335 1.484 150.091507 27.267 160.075821 1.89 161.083832 4.081 162.072433 2.183 162.09169 7.41 163.086731 2.034 164.050934 8.751 173.519012 2.784 173.522507 3.196 173.525726 3.311 174.091766 5.84 176.062241 8.257 176.107224 39.400002 177.102585 6.975 188.062561 2.037 189.082611 6.749 189.102066 2.541 190.077805 100.0 190.109985 2.24 191.118073 14.644 193.11351 1.304 193.133667 33.425999 202.047409 2.393 204.093796 1.71 216.093643 31.402 296.120941 1.405 305.07019 5.451 307.048798 1.429 321.06546 3.259 322.072632 2.241 323.08139 2.464 336.075867 1.923 337.09552 13.214 350.091064 2.052 352.106842 1.46 364.106934 8.894 365.114868 6.945 373.106781 1.518 392.158356 1.794 424.127655 26.228001 450.142578 6.308 573.211975 38.223999 END IONS BEGIN IONS TITLE=CCMSLIB00010152010 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152010 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152010 SCANS=22286 56.049568 5.922 70.065178 1.796 95.049263 1.472 106.065193 1.448 107.073318 1.447 108.057159 1.6 118.065407 2.65 119.073189 6.334 125.060036 5.185 133.052292 1.497 134.060242 19.427999 135.068115 6.728 136.075943 11.872 146.040207 2.897 146.060638 2.646 147.0681 3.437 148.055954 5.302 148.076096 5.024 149.051285 3.636 149.719315 1.777 150.071335 1.484 150.091568 27.267 160.075821 1.89 161.083832 4.081 162.072433 2.183 162.091797 7.41 163.086731 2.034 164.050964 8.751 174.091888 5.84 176.062332 8.257 176.107513 13.95 177.102707 6.975 188.062561 2.037 189.082794 6.749 190.077866 100.0 190.110199 2.24 191.11824 13.784 193.133881 10.869 202.047409 2.393 204.093796 1.71 216.093781 31.402 305.070465 5.451 307.048798 1.429 321.06546 3.259 322.072784 2.241 323.08139 2.464 336.075867 1.923 337.095062 5.205 350.091064 2.052 352.107147 1.46 364.107361 8.894 365.114532 2.032 424.127716 2.791 END IONS BEGIN IONS TITLE=CCMSLIB00010152011 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152011 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152011 SCANS=22287 173.519012 7.283 173.525497 8.663 573.212097 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152012 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152012 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152012 SCANS=22288 119.072693 5.197 134.060074 35.648998 135.068268 3.516 136.075592 8.151 147.067932 4.216 148.055618 5.751 150.0914 41.130001 162.09137 6.672 164.050842 9.076 173.522507 8.112 173.525986 7.599 174.091568 10.045 176.061966 6.222 176.107117 100.0 177.102264 7.271 189.082291 9.56 189.102066 6.45 190.077621 79.570999 190.10968 4.206 191.117905 37.167 193.11351 3.31 193.133591 84.835999 216.093262 27.108 296.120941 3.565 305.069214 4.124 322.072357 3.34 337.095703 33.539001 352.106506 3.093 364.106384 18.337999 365.11496 17.627001 373.106781 3.853 392.158356 4.553 424.127655 66.569 450.142578 16.009001 573.210999 9.139 END IONS BEGIN IONS TITLE=CCMSLIB00010152013 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152013 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152013 SCANS=22289 56.049568 5.922 70.065178 1.796 95.049263 1.472 106.065193 1.448 107.073318 1.447 108.057159 1.6 118.065407 2.65 119.073189 6.334 125.060036 5.185 133.052292 1.497 134.060242 19.427999 135.068115 6.728 136.075943 11.872 146.040207 2.897 146.060638 2.646 147.0681 3.437 148.055954 5.302 148.076096 5.024 149.051285 3.636 150.071335 1.484 150.091583 27.267 160.075821 1.89 161.083832 4.081 162.072433 2.183 162.091797 7.41 163.086731 2.034 164.050964 8.751 174.091888 5.84 176.062332 8.257 176.107513 13.95 177.102707 6.975 188.062561 2.037 189.082794 6.749 190.077881 100.0 190.110199 2.24 191.11824 13.784 193.133881 10.869 202.047409 2.393 204.093796 1.71 216.093765 31.402 305.070465 5.451 307.048798 1.429 321.06546 3.259 322.072784 2.241 323.08139 2.464 336.075867 1.923 337.095062 5.205 350.091064 2.052 352.107147 1.46 364.107361 8.894 365.114532 2.032 424.127716 2.791 END IONS BEGIN IONS TITLE=CCMSLIB00010152015 PEPMASS=573.212 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=MCE-DRUG NAME=Letermovir [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 INCHIAUX=FWYSMLBETOMXAG-QHCPKHFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152015 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152015 SCANS=22291 119.072693 5.197 134.060074 35.648998 135.068268 3.516 136.075592 8.151 147.067932 4.216 148.055618 5.751 150.0914 41.130001 162.09137 6.672 164.050842 9.076 173.522507 8.112 174.091568 10.045 176.061966 6.222 176.107132 100.0 177.102264 7.271 189.082291 9.56 189.102066 6.45 190.077621 79.570999 190.10968 4.206 191.117905 37.167 193.11351 3.31 193.133606 84.835999 216.093262 27.108 296.120941 3.565 305.069214 4.124 322.072357 3.34 337.095703 33.539001 352.106506 3.093 364.106384 18.337999 365.11496 17.627001 373.106781 3.853 392.158356 4.553 424.127655 66.569 450.142578 16.009001 573.210999 9.139 END IONS BEGIN IONS TITLE=CCMSLIB00010152016 PEPMASS=611.319 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=MCE-DRUG NAME=BQ-123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 INCHIAUX=VYCMAAOURFJIHD-PJNXIOHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152016 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152016 SCANS=22292 55.054222 1.529 68.049454 0.37 70.028717 0.834 70.065056 100.0 70.068314 1.232 70.071877 1.878 72.080681 12.482 86.096283 12.648 88.039284 0.636 100.075562 1.031 113.107277 0.818 115.05423 1.672 115.086349 0.483 116.049438 0.241 117.057289 1.732 125.070915 0.972 130.065125 8.136 132.08078 2.104 140.049438 0.25 140.143372 2.004 141.102203 3.111 142.06514 0.523 143.072952 0.229 144.080948 1.681 149.71022 1.151 149.713501 0.333 149.715942 1.404 149.725067 0.587 158.083847 0.552 159.091751 8.928 167.073181 0.414 167.081573 0.994 168.068253 0.209 168.081024 0.56 169.076263 1.701 169.098282 0.693 169.133667 38.282001 170.060303 2.816 171.077347 0.482 173.515656 0.603 173.521881 0.719 173.524673 1.207 173.52829 0.978 173.533508 0.647 185.092346 4.505 185.164886 3.406 187.086685 0.997 195.076279 0.742 196.060684 4.285 197.128586 33.456001 202.086777 0.797 206.128723 0.334 213.087204 3.033 213.139145 0.522 213.159866 3.34 214.155914 0.744 227.155045 0.892 237.139725 0.73 249.123672 1.007 252.134689 0.232 266.149994 0.584 272.176331 1.585 277.1185 0.6 284.16098 1.128 285.08786 1.362 294.145203 1.103 298.140503 0.598 300.171265 2.568 302.113892 2.759 310.212952 4.953 312.155853 3.901 326.221466 0.545 415.197449 1.351 425.236511 0.595 425.243866 0.668 452.303192 0.651 611.322998 2.033 END IONS BEGIN IONS TITLE=CCMSLIB00010152017 PEPMASS=611.319 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=MCE-DRUG NAME=BQ-123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 INCHIAUX=VYCMAAOURFJIHD-PJNXIOHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152017 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152017 SCANS=22293 55.054138 1.529 70.064972 100.0 70.069199 1.232 70.071877 1.878 72.080635 12.482 86.096283 12.648 100.075401 0.942 113.107277 0.818 115.086349 0.483 125.070892 0.945 130.065125 8.136 132.080688 2.104 140.143372 2.004 141.102203 3.111 144.080948 1.681 149.71022 1.151 149.725067 0.587 158.083847 0.552 159.091766 8.928 167.081619 0.994 168.081177 0.56 169.07634 1.675 169.098282 0.693 169.133636 38.282001 170.060318 2.816 171.077347 0.482 173.515656 0.603 173.529007 0.978 173.533508 0.647 185.092407 4.505 185.164886 3.406 187.086685 0.997 195.076279 0.742 196.060715 4.285 197.128571 33.456001 202.086777 0.797 213.087189 3.033 213.139145 0.522 213.159866 3.34 214.155914 0.744 227.155045 0.892 237.139725 0.73 249.123672 1.007 266.149994 0.584 272.176331 1.585 277.1185 0.6 284.16098 1.128 285.08786 1.362 294.145203 1.103 298.140503 0.598 300.171265 2.568 302.113892 2.759 310.212952 4.953 312.155853 3.901 326.221466 0.545 415.197449 1.351 425.236511 0.595 425.243866 0.668 452.303192 0.651 611.322998 2.033 END IONS BEGIN IONS TITLE=CCMSLIB00010152018 PEPMASS=611.319 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=MCE-DRUG NAME=BQ-123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 INCHIAUX=VYCMAAOURFJIHD-PJNXIOHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152018 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152018 SCANS=22294 55.054138 1.529 70.064949 100.0 70.069199 1.232 70.071877 1.878 70.073845 0.931 72.080605 12.482 86.096237 12.648 100.075401 0.942 113.107277 0.818 125.070892 0.945 130.06514 8.136 132.080688 2.104 140.143356 2.004 141.102234 3.111 144.080948 1.681 158.083847 0.552 159.091751 8.928 167.081604 0.994 168.081177 0.56 169.07634 1.675 169.133743 22.547001 170.060318 2.816 171.077347 0.482 173.529007 0.978 185.092407 4.505 185.16481 0.735 187.086761 0.997 195.076279 0.742 196.060776 4.285 197.128815 1.99 202.086777 0.797 213.087677 1.96 213.139145 0.522 227.155045 0.892 237.139725 0.73 249.123672 1.007 285.088654 1.302 END IONS BEGIN IONS TITLE=CCMSLIB00010152019 PEPMASS=611.319 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=MCE-DRUG NAME=BQ-123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 INCHIAUX=VYCMAAOURFJIHD-PJNXIOHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152019 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152019 SCANS=22295 70.065117 49.785999 72.080734 13.94 86.096375 20.533001 115.086349 1.262 130.065094 4.49 140.143463 1.396 141.102127 4.318 159.091797 9.445 167.081635 2.132 169.098282 1.809 169.133606 100.0 173.533188 1.691 185.092407 4.627 185.164902 8.897 187.086609 2.179 196.06015 1.323 197.128571 87.393997 213.08696 7.923 213.15979 8.724 214.155914 1.942 266.149994 1.525 272.176331 4.14 277.1185 1.568 284.161102 2.948 285.087097 3.559 294.145203 2.881 298.140503 1.563 300.170929 6.707 302.113831 7.208 310.212708 12.937 312.155609 10.191 326.221466 1.424 415.196716 3.529 425.236511 1.555 452.303192 1.7 END IONS BEGIN IONS TITLE=CCMSLIB00010152020 PEPMASS=611.319 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=MCE-DRUG NAME=BQ-123 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 INCHIAUX=VYCMAAOURFJIHD-PJNXIOHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152020 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152020 SCANS=22296 70.064857 20.572001 72.080429 8.057 86.096046 8.087 149.71022 12.44 149.725067 6.34 159.091675 6.543 169.133514 68.163002 173.515656 6.52 173.53392 5.257 197.128555 100.0 213.086639 5.099 213.1604 4.78 284.160736 5.219 300.172333 8.429 302.114319 4.403 310.213318 38.68 312.156708 11.155 415.198761 8.347 425.243866 7.217 611.322998 21.962 END IONS BEGIN IONS TITLE=CCMSLIB00010152021 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152021 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152021 SCANS=22297 43.01791 0.848 44.049557 0.381 46.272572 0.199 46.275108 0.172 50.014973 0.261 51.02277 0.546 53.038437 0.138 55.017681 0.406 60.044357 0.477 63.022644 0.85 65.038292 0.44 74.014816 0.887 75.022644 0.729 76.030464 0.975 77.038307 1.238 78.046143 1.254 86.059944 0.659 87.022583 0.337 89.038155 0.697 91.053902 1.494 95.048904 0.937 98.014839 1.558 99.02269 0.831 100.030502 0.481 102.046158 2.619 103.054077 0.135 105.044449 0.232 110.014915 0.264 111.022652 0.346 114.046143 0.509 115.044861 0.131 115.053955 16.648001 115.061996 0.234 115.072372 0.148 116.061783 0.444 117.069672 0.184 119.048958 0.165 122.014847 0.402 123.022713 0.414 124.030571 0.299 125.038429 0.58 126.046165 4.265 127.053993 1.954 128.061844 4.849 129.044754 0.133 129.069748 3.633 130.040771 0.151 132.056793 0.156 139.054062 0.603 140.061813 0.365 141.05722 0.127 141.069656 39.372002 141.080002 0.554 141.083115 0.126 141.089478 0.346 141.095398 0.308 142.041214 0.809 142.064774 0.154 142.077621 9.364 142.088776 0.135 143.048996 0.462 143.086044 0.129 144.056854 0.708 145.064697 2.59 149.038452 0.804 149.708176 0.141 149.711044 0.193 149.714096 0.252 149.717865 0.232 149.720367 0.183 149.722015 0.136 150.046295 8.75 150.057693 0.138 150.06012 0.128 151.054108 3.821 152.033279 0.237 152.061935 33.764999 152.073196 0.412 152.076752 0.142 152.084045 0.25 152.090897 0.229 153.040665 0.339 153.046448 0.247 153.05513 0.138 153.069748 47.700001 153.080887 0.567 153.084427 0.141 153.09317 0.25 153.098999 0.351 153.107285 0.152 154.077591 20.038 154.092041 0.129 154.106827 0.171 155.048874 4.665 155.06044 1.561 155.085342 10.978 155.096878 0.166 156.056915 1.302 157.06488 0.943 157.101532 0.157 158.072464 0.946 163.05426 0.12 164.062775 0.107 165.069717 0.24 168.056961 1.05 169.064789 25.582001 169.077988 0.371 169.097855 0.17 170.038284 0.258 170.072662 44.317001 170.085648 0.67 170.099167 0.215 170.106934 0.286 171.080582 1.964 173.518143 0.131 179.060501 0.538 181.076187 1.789 183.080383 0.375 184.088348 0.951 185.046051 0.246 185.057266 0.732 185.065933 0.626 185.07663 0.134 185.082062 1.819 185.096283 100.0 185.127258 0.642 185.135086 0.655 185.146439 0.256 202.122681 10.59 227.106781 0.473 244.133347 5.224 244.26358 0.49 END IONS BEGIN IONS TITLE=CCMSLIB00010152022 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152022 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152022 SCANS=22298 43.01791 0.963 44.049557 0.433 46.272568 0.191 46.275105 0.196 55.017883 0.24 60.044357 0.542 86.059944 0.749 95.049133 0.34 115.054329 1.643 128.062042 1.322 129.069855 2.785 141.069946 3.73 142.077835 5.633 143.086044 0.146 144.057083 0.31 145.06488 0.705 151.054657 0.146 152.062134 5.97 153.069901 19.546 154.077728 17.49 155.049026 1.713 155.061295 0.209 155.085495 7.996 156.056961 1.323 157.064819 0.664 158.072723 0.615 169.064972 8.566 170.038834 0.192 170.072754 32.158001 171.080795 1.473 179.060638 0.144 181.076202 1.24 183.0802 0.349 184.088486 0.741 185.045944 0.22 185.057144 0.661 185.065094 0.38 185.07663 0.152 185.096191 100.0 185.127106 0.729 185.135025 0.744 185.146072 0.29 202.122681 12.027 227.106781 0.538 244.133347 5.933 244.26358 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010152023 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152023 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152023 SCANS=22299 43.017925 2.995 44.049583 1.346 55.017883 0.747 60.044392 0.962 86.060036 0.936 95.049133 1.058 115.054329 5.108 128.062042 4.11 129.069885 8.662 141.069946 11.598 142.077835 17.518 143.086044 0.455 144.057083 0.963 145.06488 2.193 151.054657 0.454 152.062134 18.566 153.069901 60.782001 154.077728 54.388 155.049026 5.325 155.061295 0.649 155.085526 24.865999 156.056946 4.113 157.064774 2.066 158.072723 1.911 169.064972 26.636999 170.038834 0.598 170.072754 100.0 171.080795 4.581 179.060638 0.448 181.076202 3.856 183.0802 1.084 184.088486 2.304 185.07663 0.472 185.096329 24.379 END IONS BEGIN IONS TITLE=CCMSLIB00010152024 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152024 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152024 SCANS=22300 43.01786 0.29 44.049492 0.2 46.272568 0.192 46.275097 0.197 60.044331 0.545 86.059898 0.753 129.06955 0.231 153.069901 3.584 154.077682 3.91 155.085464 3.832 156.056976 0.349 157.064865 0.515 169.065384 0.196 170.072769 8.801 185.045944 0.208 185.05719 0.665 185.065338 0.382 185.096252 100.0 185.127228 0.619 185.135178 0.705 185.14624 0.292 202.122757 1.191 227.106857 0.214 244.134201 0.22 244.263275 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010152025 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152025 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152025 SCANS=22301 46.275112 0.172 60.044361 0.471 86.059959 0.747 153.069916 0.787 154.077621 0.63 155.085342 0.667 170.072678 1.423 185.045944 0.22 185.057098 0.659 185.064804 0.334 185.09613 100.0 185.126999 0.729 185.134888 0.744 185.145859 0.247 202.122665 12.027 227.10675 0.538 244.133316 5.933 244.263687 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010152026 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152026 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152026 SCANS=22302 43.017925 2.995 44.049583 1.346 55.017883 0.747 60.044392 0.962 86.060036 0.936 95.049133 1.058 115.054329 5.108 128.062073 4.11 129.069901 8.662 141.069977 11.598 142.07785 17.518 143.086044 0.455 144.057083 0.963 145.06488 2.193 151.054657 0.454 152.062149 18.566 153.069916 60.782001 154.077744 54.388 155.049057 5.325 155.061295 0.649 155.085541 24.865999 156.057007 4.113 157.064774 2.066 158.072723 1.911 169.064972 26.636999 170.038834 0.598 170.072754 100.0 171.080734 4.581 179.060638 0.448 181.076248 3.856 183.0802 1.084 184.088425 2.304 185.07663 0.472 185.096344 24.379 END IONS BEGIN IONS TITLE=CCMSLIB00010152027 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152027 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152027 SCANS=22303 43.01786 0.29 44.049492 0.2 46.272568 0.192 46.275097 0.197 60.044331 0.545 86.059898 0.753 129.06955 0.231 153.069916 3.584 154.077698 3.91 155.08548 3.832 156.056976 0.349 157.064865 0.515 169.065384 0.196 170.072769 8.801 185.045944 0.208 185.05719 0.665 185.065338 0.382 185.096237 100.0 185.127228 0.619 185.135178 0.705 185.14624 0.292 202.122681 1.191 227.106857 0.214 244.134201 0.22 244.263275 0.205 END IONS BEGIN IONS TITLE=CCMSLIB00010152028 PEPMASS=244.133 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=MCE-DRUG NAME=Agomelatine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cccc2CCNC(C)=O)cc1 INCHI=InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) INCHIAUX=YJYPHIXNFHFHND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152028 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152028 SCANS=22304 46.275112 0.172 60.044361 0.471 86.059959 0.747 153.069916 0.787 154.077621 0.63 155.085342 0.667 170.072693 1.423 185.045944 0.22 185.057098 0.659 185.064804 0.334 185.096115 100.0 185.126999 0.729 185.134888 0.744 185.145859 0.247 202.12265 12.027 227.10675 0.538 244.13327 5.933 244.263687 0.557 END IONS BEGIN IONS TITLE=CCMSLIB00010152029 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152029 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152029 SCANS=22305 43.029091 0.314 45.044746 0.384 51.022732 0.246 55.028999 1.459 56.525204 0.144 56.528587 0.243 56.964497 0.515 57.069862 0.106 65.013123 0.096 65.038376 1.666 67.028908 0.36 70.039848 0.208 75.022606 0.466 77.013023 0.13 77.038246 0.834 79.028862 0.087 79.054214 0.073 81.044746 0.13 82.039795 0.392 84.959343 1.056 89.038292 0.515 90.046196 0.182 91.054039 10.027 91.059906 0.16 92.061874 0.893 95.048828 0.597 101.038193 0.199 103.05407 1.002 104.049545 0.069 105.044319 0.12 105.069939 0.092 106.039856 0.073 106.065125 0.196 109.064705 1.228 114.033615 0.332 115.041336 0.182 115.053909 0.143 116.049377 1.028 117.057259 0.937 117.069817 0.219 118.065002 2.392 118.074898 0.102 119.048904 0.252 119.060333 0.583 126.046051 0.401 127.042809 0.093 127.05407 1.563 128.049271 2.124 128.061691 0.345 129.044464 0.391 129.05719 0.109 129.069839 0.498 130.065063 3.577 131.035294 0.185 131.060516 0.124 131.072723 0.277 133.075867 0.573 134.060181 0.081 134.096344 0.27 136.061768 0.17 138.033661 0.23 139.029007 0.451 139.041489 0.135 140.049423 0.578 141.044617 0.165 141.057312 0.135 142.052597 1.168 142.065292 0.069 143.060364 0.165 144.056107 0.067 144.08078 0.501 145.064713 3.396 145.075836 0.22 146.059906 0.371 149.045868 0.211 149.706329 0.098 149.710464 0.208 149.712952 0.19 149.71579 0.205 149.719238 0.194 149.721237 0.165 149.725067 0.156 152.049408 0.127 153.044373 0.184 153.057281 0.86 154.052277 0.095 154.065033 7.819 154.079712 0.095 155.060226 11.019 156.068024 0.578 156.08046 0.097 157.052383 0.095 157.061478 0.097 157.075943 5.802 158.070969 0.081 162.97374 0.325 164.048965 0.109 165.044586 0.733 166.039459 0.24 166.052673 0.72 167.047974 0.257 167.0616 0.079 168.067947 0.068 169.063919 0.116 170.060181 0.155 171.054672 0.08 171.091766 0.563 172.087112 0.37 173.071167 0.086 173.518448 0.086 173.522583 0.107 173.526199 0.094 173.528671 0.093 175.087494 0.09 179.060532 0.405 180.05571 0.568 180.067459 0.088 180.984329 0.267 181.063065 0.337 181.076248 0.618 182.053894 0.087 182.071396 5.806 183.079178 1.217 184.050293 0.175 184.087067 3.714 190.097549 0.256 192.055603 0.418 193.063461 0.482 194.059113 0.398 197.094681 0.078 198.102051 0.141 199.097794 10.572 199.119019 0.092 200.081787 0.546 207.06662 0.873 208.074432 0.729 209.08223 17.072001 209.100113 0.155 209.106674 0.074 209.127914 0.088 210.066223 0.183 211.061722 0.129 211.086029 0.107 226.041 0.216 226.056335 0.71 226.066696 0.516 226.108749 100.0 226.128235 0.829 226.149567 0.48 226.161499 0.725 226.1763 0.235 226.191299 0.15 227.092789 0.382 282.171661 24.976999 282.22171 0.18 282.225464 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010152030 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152030 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152030 SCANS=22306 45.0448 0.406 55.029121 0.225 56.52536 0.182 56.528622 0.194 57.069862 0.147 82.040024 0.153 84.959412 0.728 91.054245 0.968 92.061737 0.122 109.064758 0.225 117.057487 0.222 118.065323 0.61 129.069672 0.169 130.065155 0.664 133.075912 0.385 134.096344 0.374 136.061829 0.222 142.052658 0.184 144.080811 0.309 145.06485 0.641 149.721985 0.229 154.065155 5.622 155.060379 2.458 156.067871 0.134 156.08046 0.135 157.061539 0.134 157.076019 3.049 162.97374 0.45 165.045334 0.126 171.091904 0.382 172.087479 0.208 173.521881 0.123 175.087494 0.124 180.984329 0.37 181.076401 0.636 182.071503 4.867 183.079285 1.077 184.087173 3.65 190.097473 0.228 192.055954 0.247 193.06395 0.163 199.097931 6.92 200.081848 0.628 207.066269 0.193 208.074875 0.344 209.082413 14.454 210.065399 0.15 211.085663 0.13 226.041519 0.133 226.056335 0.663 226.066727 0.45 226.108765 100.0 226.149414 0.566 226.161606 0.75 226.1763 0.295 227.09317 0.528 282.171661 34.582001 282.22171 0.249 282.225464 0.152 END IONS BEGIN IONS TITLE=CCMSLIB00010152031 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152031 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152031 SCANS=22307 45.0448 1.099 55.029121 0.609 57.069862 0.398 82.040024 0.414 84.959412 1.968 91.054245 2.617 92.061737 0.331 109.064758 0.61 117.057487 0.601 118.065323 1.649 129.069672 0.456 130.065155 1.796 133.075912 1.04 134.096344 1.01 136.061829 0.601 142.052658 0.497 144.080811 0.835 145.06485 1.733 154.065155 15.203 155.060379 6.647 156.067871 0.363 156.08046 0.365 157.061539 0.363 157.076019 8.247 165.045334 0.34 171.091904 1.032 172.087479 0.561 173.521881 0.332 175.087494 0.335 181.076401 1.721 182.071503 13.162 183.079285 2.913 184.087173 9.872 190.097473 0.618 192.055954 0.669 193.06395 0.44 199.097931 18.715 200.081848 1.698 207.066269 0.522 208.074875 0.931 209.082413 39.089001 210.065399 0.406 211.085663 0.351 226.057007 0.734 226.108902 100.0 226.161652 0.732 227.09317 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010152032 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152032 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152032 SCANS=22308 56.52536 0.182 56.528755 0.194 162.97377 0.333 180.984344 0.242 209.082916 0.209 226.056137 0.663 226.066711 0.45 226.108749 100.0 226.149475 0.566 226.161621 0.75 226.176315 0.295 282.171631 5.233 282.22171 0.249 END IONS BEGIN IONS TITLE=CCMSLIB00010152033 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152033 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152033 SCANS=22309 56.528423 0.208 149.721985 0.359 162.973709 0.706 180.984329 0.581 226.041519 0.208 226.056229 0.631 226.066742 0.469 226.108719 100.0 226.149323 0.538 226.161545 0.765 226.176285 0.297 282.171692 54.25 282.225464 0.238 END IONS BEGIN IONS TITLE=CCMSLIB00010152034 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152034 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152034 SCANS=22310 45.0448 1.099 55.029121 0.609 57.069862 0.398 82.040024 0.414 84.959671 0.681 91.054306 2.617 92.061737 0.331 109.064758 0.61 117.057487 0.601 118.065323 1.649 129.069672 0.456 130.065155 1.796 133.075912 1.04 136.061829 0.601 142.052658 0.497 144.080811 0.835 145.06485 1.733 154.065186 15.203 155.060394 6.647 156.067871 0.363 156.08046 0.365 157.061539 0.363 157.07605 8.247 165.045334 0.34 171.091904 1.032 172.087479 0.561 173.521881 0.332 175.087494 0.335 181.07637 1.721 182.071548 13.162 183.079361 2.913 184.087173 9.872 190.097473 0.618 192.055954 0.669 193.06395 0.44 199.097961 18.715 200.081848 1.698 207.066269 0.522 208.074875 0.931 209.082443 39.089001 210.065399 0.406 211.085663 0.351 226.057007 0.734 226.108917 100.0 226.161652 0.732 227.093063 1.429 END IONS BEGIN IONS TITLE=CCMSLIB00010152035 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152035 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152035 SCANS=22311 56.52536 0.182 56.528755 0.194 162.973892 0.242 209.082916 0.209 226.056137 0.663 226.066711 0.45 226.108734 100.0 226.149475 0.566 226.161621 0.75 226.176315 0.295 282.171631 5.233 END IONS BEGIN IONS TITLE=CCMSLIB00010152036 PEPMASS=282.171 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=MCE-DRUG NAME=172889-26-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) INCHIAUX=ZVPDNRVYHLRXLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152036 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152036 SCANS=22312 56.528423 0.208 162.973953 0.21 226.041519 0.208 226.056229 0.631 226.066742 0.469 226.108719 100.0 226.149323 0.538 226.161545 0.765 226.176285 0.297 282.171722 54.25 END IONS BEGIN IONS TITLE=CCMSLIB00010152037 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152037 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152037 SCANS=22313 41.038471 2.239 42.033825 7.099 43.017937 0.271 44.686493 0.266 44.688938 0.43 50.014915 0.609 51.022747 4.095 52.018005 0.525 54.021347 0.404 54.033787 0.858 55.029106 0.222 56.013142 0.318 56.049568 0.243 58.06496 8.311 62.014858 0.489 63.022648 3.854 65.038292 39.387001 65.042252 0.703 65.044479 0.805 67.028893 0.851 69.008362 0.331 69.044571 3.212 77.038338 1.653 81.032204 0.411 81.04454 2.153 82.028816 1.011 83.023949 0.325 91.046593 0.357 91.053909 100.0 91.060219 1.352 91.064117 1.544 91.067146 0.991 91.070755 0.245 91.075066 0.31 94.039978 2.37 95.048866 1.263 96.055878 0.292 97.039627 0.938 103.054123 0.645 104.049393 8.815 105.044563 0.225 105.069702 0.456 106.039406 0.277 107.048965 0.838 108.05545 0.314 109.027046 9.201 109.039368 0.291 116.049484 3.665 117.057365 0.368 118.065689 0.23 120.044136 0.183 121.050926 1.729 122.034966 0.425 124.050545 0.697 130.065414 0.825 133.050354 0.26 134.096375 1.419 135.04361 0.355 136.050323 3.953 142.052811 1.367 143.060608 1.192 148.075607 0.294 148.111954 2.475 149.046097 0.941 149.709473 0.417 149.71196 0.498 149.713898 0.517 149.716782 0.529 149.71962 0.394 151.061066 0.239 156.06781 0.239 157.076202 1.523 159.091904 0.272 167.056549 3.703 169.063644 2.358 170.071548 0.828 172.087006 0.233 173.51564 0.211 173.519913 0.323 173.523026 0.372 173.527863 0.29 176.107147 6.103 182.07135 0.251 184.087204 3.005 185.094925 0.64 186.066589 0.645 197.082413 0.362 199.098068 0.975 200.081848 6.841 211.097992 3.496 212.069504 3.22 212.105255 0.211 227.040573 0.461 227.092987 73.182999 239.092941 7.619 240.100754 1.738 241.10817 0.202 267.087982 2.223 329.139893 0.395 402.192474 18.719 END IONS BEGIN IONS TITLE=CCMSLIB00010152038 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152038 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152038 SCANS=22314 44.686493 0.365 44.688938 0.589 58.064964 11.387 65.038338 2.072 77.038506 0.305 91.053955 100.0 91.060074 1.62 91.064125 1.965 91.067284 0.975 91.070755 0.335 95.048782 0.549 103.0541 0.884 105.069702 0.624 107.049011 1.148 120.044136 0.251 134.096375 1.944 135.04361 0.486 136.050461 0.684 148.075607 0.365 148.112061 3.39 149.719406 0.378 167.056458 0.415 173.51828 0.222 173.527969 0.377 176.107193 3.769 184.087158 0.804 185.094788 0.877 197.082565 0.415 200.081863 1.306 211.098145 4.209 212.070114 0.437 212.105255 0.29 227.040878 0.303 227.092987 52.981998 239.093002 3.907 240.100769 2.142 241.10817 0.277 267.087982 3.046 329.139893 0.542 402.192474 25.646 END IONS BEGIN IONS TITLE=CCMSLIB00010152039 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152039 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152039 SCANS=22315 58.064846 11.387 65.038284 2.072 77.038506 0.305 91.053848 100.0 91.060738 1.62 91.064095 1.965 91.067108 0.975 91.070755 0.335 95.048782 0.549 103.053955 0.884 105.069641 0.624 107.048882 1.148 120.044136 0.251 134.096054 0.891 135.04361 0.486 136.050461 0.684 148.075394 0.365 148.111877 1.254 167.056458 0.415 173.527969 0.377 176.107178 2.353 184.087158 0.804 185.094788 0.877 197.082565 0.415 200.081863 1.306 211.098129 4.209 212.070114 0.437 212.105255 0.29 227.040878 0.303 227.093048 46.032001 239.09314 3.907 240.100861 1.597 267.088318 0.995 END IONS BEGIN IONS TITLE=CCMSLIB00010152040 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152040 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152040 SCANS=22316 44.686493 1.422 44.688938 2.298 91.053688 4.408 149.719406 1.476 227.092148 2.236 402.192505 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152041 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152041 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152041 SCANS=22317 58.065117 14.111 65.038582 0.754 91.054123 100.0 91.059242 1.986 91.064308 0.507 91.067558 0.927 103.054375 0.702 105.069801 0.614 107.049263 0.887 134.096512 2.988 148.075958 0.348 148.112122 5.209 173.51828 0.342 176.107193 5.792 211.098175 0.995 227.092941 81.410004 239.092834 5.46 240.100693 3.292 241.10817 0.426 267.08786 4.68 329.139893 0.832 402.192383 11.013 END IONS BEGIN IONS TITLE=CCMSLIB00010152042 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152042 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152042 SCANS=22318 58.064857 11.387 65.038284 2.072 77.038506 0.305 91.053864 100.0 91.060738 1.62 91.064095 1.965 91.067108 0.975 91.070755 0.335 95.048782 0.549 103.053955 0.884 105.069641 0.624 107.048882 1.148 120.044136 0.251 134.096054 0.891 136.050461 0.684 148.075394 0.365 148.111877 1.254 167.056458 0.415 173.527344 0.24 176.107178 2.353 184.087158 0.804 185.094788 0.877 197.082565 0.415 200.081863 1.306 211.098145 4.209 212.070114 0.437 212.105255 0.29 227.040878 0.303 227.093079 46.032001 239.093216 3.907 240.100861 1.597 267.088318 0.995 END IONS BEGIN IONS TITLE=CCMSLIB00010152043 PEPMASS=402.192 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=MCE-DRUG NAME=Emapunil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3 INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152043 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152043 SCANS=22319 44.686493 1.422 44.688938 2.298 91.053627 4.408 227.092148 2.236 402.192413 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152044 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152044 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152044 SCANS=22320 115.053894 19.596001 128.061935 8.0 141.069656 54.118 142.077499 54.716999 149.710556 11.922 149.714081 12.286 149.717636 19.330999 149.721634 7.562 155.085495 11.859 157.100861 88.994003 164.061371 14.545 165.069717 44.152 166.077209 22.528 173.515533 11.583 173.519302 8.633 173.526474 9.187 173.533569 8.066 181.101013 55.743999 199.111557 100.0 217.122498 29.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010152045 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152045 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152045 SCANS=22321 149.717102 19.330999 155.085495 11.859 157.1008 59.174 173.51503 11.583 173.526474 9.187 173.533539 8.066 181.101059 44.266998 199.111618 100.0 217.122498 29.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010152046 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152046 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152046 SCANS=22322 157.100967 87.535004 173.514755 33.793999 181.100998 70.058998 199.111679 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152047 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152047 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152047 SCANS=22323 149.717102 32.667 155.085495 20.041 157.1008 100.0 173.515289 19.573999 173.533539 13.631 181.101257 13.359 END IONS BEGIN IONS TITLE=CCMSLIB00010152048 PEPMASS=408.103 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=MCE-DRUG NAME=terutroban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1 INCHIAUX=HWEOXFSBSQIWSY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152048 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152048 SCANS=22324 157.100662 28.075001 173.526474 9.187 181.101059 44.266998 199.111603 100.0 217.122498 29.924999 END IONS BEGIN IONS TITLE=CCMSLIB00010152049 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152049 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152049 SCANS=22325 45.044746 0.328 53.025837 0.538 77.02562 0.604 80.036552 0.587 85.02832 0.304 92.01252 0.366 93.044518 0.321 96.043831 0.173 97.027832 0.193 104.029587 0.209 104.036537 4.653 106.039879 0.377 109.00634 0.269 109.044807 0.296 115.054176 0.414 118.039619 0.672 120.036301 0.41 120.055496 1.938 122.039589 1.129 125.039703 0.354 130.039825 1.856 131.047592 1.454 133.044876 0.35 136.031723 1.571 138.033234 0.258 140.049271 1.036 143.034882 0.397 144.018951 0.329 145.050812 0.634 146.034454 0.272 147.052826 0.298 147.066391 12.399 147.080475 0.25 148.01918 0.253 148.031326 0.353 148.050888 0.6 148.074127 0.512 149.03978 0.58 149.705002 0.269 149.708359 0.729 149.710266 0.438 149.712524 0.808 149.716461 0.93 149.720032 0.96 149.723022 0.656 157.050842 0.269 158.039642 0.711 158.058563 1.314 159.047485 0.444 160.031616 0.641 161.082382 0.581 162.034698 0.426 163.055298 0.782 165.044464 0.982 166.052399 0.496 167.060196 1.027 169.03215 0.378 170.039658 0.318 171.030334 0.337 171.047821 0.909 171.066254 0.345 172.055801 0.932 172.074142 0.755 173.039917 2.208 173.082108 0.359 173.514786 0.257 173.517212 0.344 173.518234 0.412 173.52124 0.507 173.525253 0.476 173.527527 0.424 173.530258 0.38 173.532166 0.251 174.035065 0.246 175.061356 0.27 176.036255 0.286 176.050552 0.25 177.045029 0.317 185.050461 0.339 185.082336 0.294 186.058578 1.948 187.042725 1.756 187.06601 0.543 188.050537 2.571 192.055344 0.525 193.041534 0.189 193.063385 3.409 194.071213 2.976 195.055222 0.575 196.04303 2.722 197.050919 4.913 198.034897 1.457 199.042542 0.653 199.066315 0.632 200.050491 1.486 201.07132 0.3 203.047668 0.382 204.055496 1.243 210.066635 0.224 212.038177 0.677 212.06192 2.337 213.045807 4.614 213.069778 3.186 214.053818 3.135 214.077606 1.535 215.061691 0.693 219.066544 1.099 220.050446 0.622 220.074493 1.074 221.059586 0.333 221.082291 6.233 221.107117 0.239 222.046036 1.336 222.067001 0.712 223.054092 0.729 224.038406 1.18 224.062057 8.317 225.045929 2.534 225.070099 0.195 226.055283 0.332 227.062332 2.486 228.082138 0.58 229.040863 0.287 234.089737 0.442 239.047958 0.263 239.072952 3.355 240.056747 5.085 240.080994 2.498 241.039597 0.197 241.064606 30.329 241.086426 0.562 241.08876 1.469 242.072708 0.876 247.061417 0.979 248.069473 0.85 249.077148 3.398 249.113388 1.206 251.049011 9.642 252.056534 1.022 253.08844 0.269 255.092987 0.466 262.084717 0.512 266.059875 1.241 267.067749 13.211 268.008514 0.426 268.07547 55.782001 269.058533 0.466 269.083496 20.908001 269.112823 0.551 270.104156 0.273 277.109314 0.256 280.087463 0.24 281.084106 0.436 282.091125 0.402 297.03537 0.514 297.114624 100.0 297.175598 0.566 297.194183 0.703 309.079254 0.172 309.117157 0.256 339.124847 0.679 490.120117 0.807 507.145569 5.927 END IONS BEGIN IONS TITLE=CCMSLIB00010152050 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152050 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152050 SCANS=22326 85.02832 0.361 96.043831 0.206 97.027832 0.229 109.00634 0.319 120.055321 0.496 125.039833 0.214 130.040359 0.204 147.052811 0.233 147.066299 10.513 147.080475 0.297 148.074112 0.427 149.03949 0.517 158.058502 1.09 161.08226 0.481 163.05513 0.854 171.066055 0.21 172.073975 0.501 173.082062 0.427 173.514938 0.305 173.531265 0.269 185.082016 0.277 200.049637 0.31 214.077362 0.408 221.082306 3.403 224.062164 1.361 225.045639 0.381 227.062286 1.853 228.081955 0.203 234.090012 0.222 239.074081 0.478 240.080627 1.732 241.06459 5.246 241.089081 1.048 242.072647 0.862 248.069626 0.857 249.077332 2.359 249.113464 1.32 251.049194 1.192 252.056534 0.554 255.093048 0.531 262.084686 0.432 267.067932 5.487 268.008667 0.417 268.075592 53.305 269.059082 0.553 269.083618 23.209999 277.109314 0.304 280.087463 0.285 281.084106 0.518 282.09082 0.443 297.035553 0.603 297.114838 100.0 297.175873 0.487 297.194031 0.612 309.079254 0.204 309.117157 0.304 339.124847 0.806 490.120087 0.958 507.145569 7.034 END IONS BEGIN IONS TITLE=CCMSLIB00010152051 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152051 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152051 SCANS=22327 85.02832 0.677 96.043831 0.386 97.027832 0.43 109.00634 0.599 120.055321 0.93 125.039833 0.401 130.040359 0.383 147.052811 0.437 147.066299 19.722 147.080475 0.557 148.074112 0.801 149.03949 0.97 158.058502 2.044 161.08226 0.902 163.05513 1.601 171.066055 0.394 172.073975 0.941 173.082062 0.8 173.51384 0.463 173.531265 0.505 185.082016 0.52 200.049637 0.582 214.077362 0.766 221.082306 6.383 224.062164 2.554 225.045639 0.714 227.062286 3.476 228.081955 0.38 234.090012 0.416 239.074081 0.897 240.080627 3.249 241.06459 9.841 241.089081 1.967 242.072647 1.618 248.069626 1.608 249.077332 4.426 249.113464 2.477 251.049194 2.236 252.056534 1.039 255.093048 0.996 262.084686 0.81 267.067932 10.293 268.008667 0.782 268.075592 100.0 269.059082 1.038 269.083618 43.541 277.109314 0.57 280.087463 0.535 281.084106 0.972 282.09082 0.831 297.115143 35.355 309.079254 0.383 309.117157 0.57 END IONS BEGIN IONS TITLE=CCMSLIB00010152052 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152052 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152052 SCANS=22328 147.066223 0.754 268.075562 1.592 269.08374 1.473 297.035553 0.603 297.114777 100.0 297.175873 0.487 297.194031 0.612 339.124847 0.806 490.119812 0.958 507.145966 1.896 END IONS BEGIN IONS TITLE=CCMSLIB00010152053 PEPMASS=507.146 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=MCE-DRUG NAME=TAS4464 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1 INCHI=InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1 INCHIAUX=TZTRUHFXPVXWRD-QTQZEZTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152053 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152053 SCANS=22329 173.515823 1.192 297.114868 100.0 490.120392 3.502 507.145477 27.517 END IONS BEGIN IONS TITLE=CCMSLIB00010152054 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152054 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152054 SCANS=22330 41.03867 0.051 42.033897 0.066 51.022949 0.065 52.018158 0.146 53.038635 0.636 54.033737 2.961 55.041569 0.971 56.027477 0.158 56.031078 0.238 62.01516 0.176 63.022942 1.209 64.018234 0.101 65.038574 0.177 67.041641 0.045 68.036903 0.07 68.049355 0.647 69.044525 0.616 78.04641 0.101 80.049431 1.763 81.038177 0.168 81.044533 38.694 81.049927 1.013 81.052757 0.666 81.056862 1.529 81.062416 0.109 82.045868 0.163 82.052338 47.483002 82.057861 0.991 82.060982 0.752 82.063622 0.45 82.066956 0.185 83.060074 0.119 89.038551 2.381 90.033821 0.133 93.044731 0.044 94.064926 0.102 95.049126 0.085 95.060287 2.946 99.055153 0.255 102.04641 0.155 103.054077 0.506 107.060318 1.148 108.068108 3.042 115.054222 0.615 116.049438 3.866 121.075951 0.333 126.04644 0.097 128.049438 0.046 128.061981 0.394 129.069839 0.858 130.065063 0.634 140.049515 0.13 142.06514 1.027 145.064697 0.114 149.714539 0.091 149.716202 0.132 154.065033 0.057 155.060562 0.121 155.072998 0.054 156.080765 1.359 169.076828 0.091 173.525528 0.09 182.071213 0.103 196.087646 0.091 224.007141 0.085 224.066742 0.619 224.077271 0.529 224.118607 100.0 224.15892 0.513 224.170792 0.706 224.185379 0.302 224.200027 0.111 END IONS BEGIN IONS TITLE=CCMSLIB00010152055 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152055 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152055 SCANS=22331 52.018158 0.146 54.03373 2.961 55.041569 0.971 56.027477 0.158 56.031078 0.238 68.049271 0.577 69.044525 0.616 80.049271 0.27 81.038177 0.168 81.044533 38.694 81.049927 1.013 81.052757 0.666 81.056351 1.32 81.062416 0.109 82.045868 0.163 82.052338 47.483002 82.057861 0.991 82.060982 0.752 82.063622 0.45 82.066956 0.185 83.060074 0.119 89.038467 0.372 94.064835 0.102 95.060204 2.41 99.055153 0.255 103.054077 0.506 107.060226 0.773 108.068047 3.042 115.054131 0.531 116.049393 3.866 121.075951 0.333 128.061951 0.214 129.069809 0.858 130.065063 0.634 142.06517 0.862 145.064728 0.114 155.06073 0.092 156.080811 0.939 169.076828 0.091 173.525528 0.09 182.071213 0.103 196.087646 0.091 224.007141 0.085 224.066742 0.619 224.077271 0.529 224.118607 100.0 224.15892 0.513 224.170792 0.706 224.185379 0.302 224.200027 0.111 END IONS BEGIN IONS TITLE=CCMSLIB00010152056 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152056 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152056 SCANS=22332 52.018158 0.308 54.033745 6.236 55.04158 2.045 68.049286 1.216 69.044563 0.712 80.049271 0.568 81.044571 78.427002 81.049881 1.522 81.052689 0.756 81.056587 2.78 81.062416 0.23 82.045929 0.343 82.052376 100.0 82.057808 2.06 82.061111 1.584 82.063622 0.949 82.066887 0.39 89.038467 0.783 95.060257 3.788 99.055161 0.537 103.05407 1.065 107.060242 1.627 108.068108 3.309 115.054138 1.118 116.049438 8.143 121.075989 0.239 128.061996 0.451 129.069855 1.692 130.065079 1.068 142.065292 1.176 145.064728 0.24 155.06073 0.194 156.080917 0.577 224.118942 1.942 END IONS BEGIN IONS TITLE=CCMSLIB00010152057 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152057 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152057 SCANS=22333 56.027477 0.158 56.031078 0.238 81.044502 3.424 82.052361 1.719 95.060173 0.181 108.067902 0.188 156.080643 0.113 224.007141 0.085 224.066742 0.619 224.077271 0.529 224.118576 100.0 224.15892 0.513 224.170792 0.706 224.185379 0.302 224.200027 0.111 END IONS BEGIN IONS TITLE=CCMSLIB00010152058 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=MCE-DRUG NAME=FADROZOLE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1ccc(C2CCCc3cncn32)cc1 INCHI=InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 INCHIAUX=CLPFFLWZZBQMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152058 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152058 SCANS=22334 54.03368 2.311 55.041512 0.51 68.049225 0.55 69.044502 1.592 81.038177 0.435 81.044495 100.0 81.049965 2.618 81.052795 1.722 81.055885 1.735 82.045807 0.407 82.052292 99.246002 82.057915 2.562 82.060852 1.859 82.063629 1.007 82.067032 0.413 83.060074 0.306 94.064835 0.264 95.060165 6.227 99.055138 0.59 103.054115 0.36 107.060196 1.179 108.068024 7.862 115.054092 0.363 116.049332 7.277 121.075935 0.861 128.061859 0.249 129.069778 2.218 130.065048 1.637 142.065094 2.228 156.080811 2.427 169.076828 0.235 173.525528 0.232 182.071213 0.265 196.087646 0.235 224.118744 35.876999 END IONS BEGIN IONS TITLE=CCMSLIB00010152059 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152059 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152059 SCANS=22335 42.033909 0.171 46.968399 0.052 46.995049 0.092 48.984016 0.413 48.990879 0.085 50.01516 0.218 51.022968 5.688 52.030785 0.104 53.038605 1.901 54.046432 0.178 55.017838 0.243 55.934433 0.098 56.94223 0.06 61.010639 0.077 62.015099 0.346 62.018494 0.421 63.006454 0.11 63.02293 6.413 64.014282 0.455 64.030754 0.439 65.038574 1.963 66.046371 0.16 67.054184 0.1 72.937103 0.169 72.98394 4.771 74.999588 0.766 75.022934 0.06 76.030716 0.122 77.038544 4.131 78.046379 1.444 79.021164 0.074 79.054131 16.688999 79.056297 0.263 79.059219 0.271 79.062302 0.221 79.064697 0.147 81.016983 0.068 81.033485 0.175 84.98394 0.074 89.038551 15.107 89.041176 0.198 90.046387 6.586 90.049545 0.052 91.050751 0.063 91.054199 17.937 91.056793 0.188 92.025642 1.172 92.03688 0.06 92.062027 2.025 93.033463 0.113 93.069885 0.047 94.041313 0.491 95.045464 0.083 95.04911 18.871 95.051903 0.192 95.056206 0.102 96.983948 0.339 98.999596 8.1 99.002548 0.091 102.046379 0.54 103.054176 14.366 103.057228 0.158 103.061119 0.195 103.066612 0.147 103.070061 0.134 104.062027 0.357 105.033485 0.087 105.044693 2.787 105.05294 0.167 105.069801 50.466 105.073364 0.376 105.076897 0.847 105.082664 0.612 105.086166 0.454 105.090935 0.192 107.049088 0.433 107.085434 0.55 108.056953 0.654 109.064751 0.407 111.044029 0.219 115.054169 0.547 116.062111 0.052 117.069771 0.204 118.041298 0.084 118.065132 0.171 118.924789 0.069 119.049179 0.994 120.002045 0.048 120.056961 7.392 120.920685 0.093 121.064896 0.094 125.00576 0.093 125.009743 0.34 125.015228 64.211998 125.017448 0.956 125.02037 0.489 125.023476 0.463 125.026741 0.059 125.036667 0.25 125.05983 0.049 133.064789 0.182 133.948425 0.092 134.072678 0.12 134.956146 0.118 135.056442 0.606 135.06131 0.525 135.07431 0.139 135.080536 100.0 135.082794 0.453 135.086456 0.306 135.089828 0.538 135.099335 0.532 135.10495 0.661 135.111908 0.293 135.944153 0.069 136.952057 0.133 138.012527 0.075 147.996964 0.071 149.715744 0.221 149.717987 0.108 151.030975 0.106 153.046585 7.658 161.943329 0.06 166.007736 0.077 168.057907 0.436 170.039398 0.432 170.046097 0.289 170.064529 0.124 170.073395 60.083 170.081635 0.14 170.084137 0.052 170.100021 0.228 170.107971 0.418 173.517532 0.115 173.520615 0.119 173.524185 0.128 223.944336 0.202 225.941101 0.206 304.147186 10.27 END IONS BEGIN IONS TITLE=CCMSLIB00010152060 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152060 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152060 SCANS=22336 51.022991 0.168 53.038532 0.231 55.017742 0.13 62.018562 0.099 77.038475 1.16 79.054054 14.966 79.059219 0.271 79.062302 0.221 79.064697 0.147 89.038597 0.154 91.054138 1.425 92.061958 0.303 95.048996 2.921 95.056374 0.102 103.054123 12.448 103.061119 0.195 103.066612 0.147 103.070061 0.134 105.044479 0.483 105.05294 0.167 105.069771 50.466 105.076897 0.847 105.082664 0.612 105.086166 0.454 105.090935 0.192 107.049072 0.433 107.085388 0.55 108.056961 0.106 109.064743 0.407 115.053871 0.194 117.069672 0.204 119.049301 0.31 120.056953 7.392 125.015259 27.851999 125.023888 0.463 125.036667 0.25 133.064758 0.182 135.056442 0.606 135.06131 0.525 135.080597 100.0 135.089828 0.538 135.099335 0.532 135.10495 0.661 135.111908 0.293 153.046799 2.615 168.057983 0.436 170.039398 0.432 170.046097 0.289 170.073471 60.083 170.100021 0.228 170.107971 0.418 173.517532 0.115 173.520111 0.119 173.524612 0.128 223.944336 0.202 225.941101 0.206 304.147186 10.27 END IONS BEGIN IONS TITLE=CCMSLIB00010152061 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152061 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152061 SCANS=22337 51.022991 0.333 53.038532 0.457 55.017742 0.257 62.018562 0.196 77.038475 2.299 79.054054 29.657 79.059219 0.536 79.062302 0.439 79.064697 0.291 89.038597 0.304 91.054138 2.823 92.061958 0.6 95.048996 5.789 95.056374 0.201 103.054115 24.667 103.061119 0.386 103.066612 0.292 103.070061 0.266 105.044479 0.958 105.05294 0.332 105.069763 100.0 105.076897 1.678 105.082664 1.212 105.086166 0.9 105.090935 0.381 107.049072 0.858 107.085388 1.089 108.056961 0.209 109.064743 0.807 115.053871 0.385 117.069672 0.405 119.049301 0.615 120.056938 14.648 125.015213 55.189999 125.023888 0.918 125.036667 0.496 133.064758 0.36 135.080444 80.498001 135.089828 1.066 135.099213 0.586 135.104462 0.539 135.111847 0.28 153.046631 0.909 170.073273 0.774 173.524307 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010152062 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152062 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152062 SCANS=22338 105.070091 0.471 125.015732 1.908 135.056625 0.679 135.080688 100.0 135.099457 0.282 135.10524 0.685 135.111908 0.281 153.04689 1.391 168.05809 0.566 170.039627 0.56 170.073532 77.903999 170.100616 0.182 170.108032 0.542 173.520111 0.155 173.524979 0.137 223.944199 0.261 225.941055 0.268 304.147247 13.316 END IONS BEGIN IONS TITLE=CCMSLIB00010152063 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152063 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152063 SCANS=22339 79.054428 0.135 103.054543 0.125 105.070015 0.837 120.05751 0.166 125.015472 3.439 135.05629 0.606 135.06131 0.525 135.080582 100.0 135.099365 0.532 135.104919 0.661 135.111938 0.293 153.046783 2.615 168.057861 0.419 170.039124 0.366 170.046097 0.289 170.07341 53.601002 170.099655 0.228 170.107895 0.387 173.517532 0.115 223.944519 0.158 225.941162 0.143 304.146942 2.547 END IONS BEGIN IONS TITLE=CCMSLIB00010152064 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152064 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152064 SCANS=22340 51.022991 0.333 53.038532 0.457 55.017742 0.257 77.038475 2.299 79.054054 29.657 79.059219 0.536 79.062302 0.439 79.064697 0.291 89.038597 0.304 91.054131 2.823 92.061958 0.6 95.048996 5.789 95.056374 0.201 103.054115 24.667 103.061119 0.386 103.066612 0.292 103.070061 0.266 105.044479 0.958 105.05294 0.332 105.069763 100.0 105.076897 1.678 105.082664 1.212 105.086166 0.9 105.090935 0.381 107.049072 0.858 107.085388 1.089 108.056961 0.209 109.064743 0.807 115.053871 0.385 117.069672 0.405 119.049301 0.615 120.056946 14.648 125.015213 55.189999 125.023888 0.918 125.036667 0.496 133.064758 0.36 135.080444 80.498001 135.089828 1.066 135.099213 0.586 135.104462 0.539 135.111847 0.28 153.046631 0.909 170.073273 0.774 173.524307 0.254 END IONS BEGIN IONS TITLE=CCMSLIB00010152065 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152065 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152065 SCANS=22341 105.070091 0.471 125.015755 1.908 135.056625 0.679 135.080704 100.0 135.099457 0.282 135.10524 0.685 135.111908 0.281 153.04689 1.391 168.05809 0.566 170.039627 0.56 170.073547 77.903999 170.100616 0.182 170.108032 0.542 173.520111 0.155 225.940125 0.179 304.147217 13.316 END IONS BEGIN IONS TITLE=CCMSLIB00010152066 PEPMASS=304.146 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=MCE-DRUG NAME=Tecalcet [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1 INCHI=InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1 INCHIAUX=ZVQUCWXZCKWZBP-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152066 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152066 SCANS=22342 79.054428 0.135 103.054543 0.125 105.070015 0.837 120.05751 0.166 125.015503 3.439 135.05629 0.606 135.06131 0.525 135.080597 100.0 135.099365 0.532 135.104919 0.661 135.111938 0.293 153.046783 2.615 168.057861 0.419 170.039124 0.366 170.046097 0.289 170.07341 53.601002 170.099655 0.228 170.107895 0.387 304.146881 2.547 END IONS BEGIN IONS TITLE=CCMSLIB00010152067 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152067 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152067 SCANS=22343 42.033928 0.075 43.017929 0.119 44.04953 0.077 45.46191 0.307 45.464371 0.212 45.778038 0.137 45.780064 0.134 51.022987 0.078 53.038567 0.233 55.054237 6.97 56.049488 26.565001 56.052223 0.352 56.763153 0.234 56.766144 0.177 57.033516 0.262 57.057327 0.617 58.065147 0.129 63.022942 1.613 65.038574 1.155 70.065102 0.078 74.015053 0.105 74.060013 1.034 75.022911 0.169 78.04641 0.081 80.049477 0.122 81.033485 0.132 87.022949 0.149 89.038559 1.566 90.033836 3.154 91.054214 1.625 92.049522 0.127 95.049141 0.153 98.015182 0.082 98.999626 0.291 100.018188 0.352 102.033821 0.247 102.046417 0.34 103.041718 0.084 108.044403 0.266 115.054237 19.407 115.058228 0.187 118.028755 3.661 120.044449 0.658 122.015038 0.103 125.015244 0.153 126.010521 0.783 126.046425 0.201 127.054245 0.088 128.049515 0.136 128.062103 0.774 129.010178 0.297 129.069931 1.281 130.039978 0.887 135.994949 0.261 136.039444 0.216 138.010559 0.97 138.994598 0.166 139.005875 0.226 139.054245 0.582 140.062103 0.153 141.043808 0.487 141.063416 0.19 141.069916 90.606003 141.072449 0.273 141.076385 0.286 141.096161 0.594 142.077454 0.44 145.064835 0.204 146.034927 0.443 149.704849 0.095 149.708557 0.223 149.71347 0.213 149.716095 0.344 149.719208 0.201 149.727417 0.093 150.046448 0.412 152.062103 0.542 153.069855 0.723 153.998062 0.13 154.005447 22.414 154.012817 0.145 154.077728 0.226 154.989456 0.701 155.060455 0.107 155.085602 9.43 164.001114 1.558 164.026337 0.379 165.070038 0.086 166.005493 0.477 167.026047 0.111 167.085907 0.171 168.020996 0.263 168.093597 0.521 172.016342 0.475 173.071121 0.159 173.517914 0.238 173.521652 0.107 173.524185 0.293 173.526779 0.256 173.531509 0.172 180.021393 0.518 181.005356 0.164 182.036865 0.387 183.079056 0.333 183.116928 50.778999 183.147552 0.31 183.155197 0.343 183.166412 0.123 184.016144 0.743 192.021027 0.3 209.047852 8.019 210.032059 0.545 226.990082 0.189 227.005615 0.716 227.016052 0.527 227.045029 0.239 227.047882 0.218 227.058395 100.0 227.068787 0.206 227.071609 0.282 227.100525 0.597 227.11116 0.765 227.12619 0.272 267.0896 0.346 409.167633 13.322 END IONS BEGIN IONS TITLE=CCMSLIB00010152068 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152068 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152068 SCANS=22344 45.46191 0.307 45.464371 0.212 45.778038 0.137 45.780064 0.134 53.038536 0.233 55.054226 6.97 56.049465 25.136 56.052361 0.352 56.762829 0.234 56.766144 0.177 57.033527 0.212 57.05732 0.617 74.05999 1.034 115.054375 0.58 118.028732 0.207 128.062164 0.237 129.069946 1.281 140.062073 0.153 141.043808 0.487 141.069931 90.606003 141.096161 0.594 142.077423 0.44 153.069656 0.304 154.005478 22.414 154.989517 0.701 155.085632 9.43 164.026367 0.379 166.005371 0.3 167.086136 0.171 168.02092 0.263 168.093567 0.521 172.016876 0.164 173.517914 0.238 173.527451 0.256 173.531509 0.172 180.021545 0.518 181.005493 0.164 182.03688 0.387 183.079056 0.333 183.116928 50.778999 183.147552 0.31 183.155197 0.343 183.166412 0.123 184.016159 0.328 192.020813 0.193 209.047882 1.724 210.03241 0.119 226.990082 0.189 227.005615 0.716 227.016052 0.527 227.05838 100.0 227.100525 0.597 227.11116 0.765 227.12619 0.272 267.089325 0.346 409.167633 13.322 END IONS BEGIN IONS TITLE=CCMSLIB00010152069 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152069 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152069 SCANS=22345 56.049252 11.19 141.069641 24.018999 173.531509 8.904 183.116943 78.678001 209.047668 8.835 227.058731 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152070 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152070 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152070 SCANS=22346 53.038536 0.257 55.054226 7.693 56.049461 27.743 56.052361 0.388 57.033527 0.234 57.05732 0.681 74.05999 1.141 115.054375 0.64 118.028732 0.229 128.062164 0.262 129.069946 1.414 140.062073 0.169 141.043808 0.537 141.069931 100.0 141.096161 0.656 142.077423 0.485 153.069656 0.336 154.005463 24.738001 154.989517 0.774 155.085632 10.408 164.026367 0.418 166.005371 0.331 167.086136 0.189 168.02092 0.29 168.093567 0.575 172.016876 0.181 173.518295 0.263 173.527863 0.247 180.021545 0.571 181.005493 0.181 182.03688 0.428 183.117096 3.901 184.016159 0.362 192.020813 0.213 209.048141 1.114 227.058746 1.78 END IONS BEGIN IONS TITLE=CCMSLIB00010152071 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152071 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152071 SCANS=22347 45.46183 0.354 45.464371 0.245 56.049572 0.465 56.76289 0.189 56.766117 0.205 141.070023 1.658 154.006042 0.226 173.526932 0.296 183.078995 0.261 183.116913 37.868 183.155396 0.32 209.047729 0.907 227.005737 0.663 227.015991 0.492 227.05838 100.0 227.100479 0.689 227.111023 0.76 227.126373 0.289 267.089081 0.399 409.167633 15.373 END IONS BEGIN IONS TITLE=CCMSLIB00010152072 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152072 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152072 SCANS=22348 45.462112 0.122 45.778038 0.137 45.780064 0.134 56.049541 1.24 56.762787 0.234 56.766171 0.164 141.069977 3.83 154.005859 0.573 155.085587 0.39 173.51738 0.173 173.527603 0.249 183.079086 0.333 183.116913 50.778999 183.147552 0.31 183.155029 0.343 183.166412 0.123 209.047806 1.724 210.03241 0.119 226.990082 0.189 227.005508 0.716 227.016098 0.527 227.05838 100.0 227.100571 0.559 227.111282 0.765 227.126022 0.272 267.089569 0.341 409.167603 3.686 END IONS BEGIN IONS TITLE=CCMSLIB00010152073 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152073 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152073 SCANS=22349 53.038536 0.257 55.05423 7.693 56.049461 27.743 56.052361 0.388 57.033527 0.234 57.05732 0.681 74.05999 1.141 115.054375 0.64 118.028732 0.229 128.062164 0.262 129.069946 1.414 140.062073 0.169 141.043808 0.537 141.069931 100.0 141.096161 0.656 142.077423 0.485 153.069656 0.336 154.005463 24.738001 154.989517 0.774 155.085632 10.408 164.026367 0.418 166.005371 0.331 167.086136 0.189 168.02092 0.29 168.093567 0.575 172.016876 0.181 173.518295 0.263 180.021545 0.571 181.005493 0.181 182.03688 0.428 183.117096 3.901 184.016159 0.362 192.020813 0.213 209.048141 1.114 227.058746 1.78 END IONS BEGIN IONS TITLE=CCMSLIB00010152074 PEPMASS=409.168 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=MCE-DRUG NAME=NPS-2143 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 INCHIAUX=PZUJQWHTIRWCID-HXUWFJFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152074 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152074 SCANS=22350 45.462112 0.122 45.778038 0.137 45.780064 0.134 56.049541 1.24 56.762787 0.234 56.766171 0.164 141.069977 3.83 154.005859 0.573 155.085587 0.39 173.527603 0.249 183.079086 0.333 183.116913 50.778999 183.147552 0.31 183.155029 0.343 183.166412 0.123 209.047806 1.724 210.03241 0.119 226.990082 0.189 227.005508 0.716 227.016098 0.527 227.058365 100.0 227.100571 0.559 227.111282 0.765 227.126022 0.272 267.089569 0.341 409.167603 3.686 END IONS BEGIN IONS TITLE=CCMSLIB00010152075 PEPMASS=464.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bilastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152075 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152075 SCANS=22351 42.033913 1.928 43.017925 1.383 45.033524 10.857 51.02298 1.292 51.586094 0.793 51.589176 1.053 53.038624 0.728 55.054302 0.534 59.049164 7.851 63.022938 0.73 65.038589 2.554 67.041664 0.292 67.054237 0.742 68.049484 1.07 73.06472 1.28 75.022964 0.228 76.030731 0.385 77.038582 0.697 78.033836 0.268 78.046402 0.424 79.05423 1.991 80.049477 1.948 81.057289 2.072 82.065056 5.808 87.044029 1.364 89.038551 0.951 91.05423 12.4 92.049332 1.297 93.069893 1.279 94.065079 1.624 95.049156 4.153 95.072952 0.931 96.04438 0.249 96.080704 19.729 102.046402 0.937 103.041649 0.382 103.054237 2.186 105.0448 0.496 105.062546 0.412 105.069878 20.212 107.049217 0.402 107.085564 0.371 108.080772 0.604 115.054253 11.139 116.062096 1.472 117.06752 0.23 117.069893 19.65 119.060402 1.666 119.085541 6.253 121.064796 11.701 126.046394 0.442 127.054115 0.304 128.049545 0.274 128.062103 2.062 129.044754 0.245 129.069916 2.534 130.077774 3.992 131.060394 0.832 131.085571 8.884 132.068237 0.634 132.09343 0.596 133.065414 0.544 133.076004 10.992 140.0495 0.704 141.057266 0.337 142.052765 0.279 143.085617 1.854 145.06488 0.405 145.076096 1.105 145.101212 51.713001 145.103943 0.733 145.10788 0.295 146.109039 7.987 147.080307 0.631 147.116867 4.629 149.096054 0.281 149.709091 0.402 149.713806 0.749 149.71582 1.015 149.718903 0.285 149.721893 0.314 150.046509 0.246 152.062134 0.944 153.069901 0.517 154.06514 0.428 155.060471 1.592 155.085831 0.271 156.068146 1.287 157.076157 0.879 158.084213 0.403 159.091339 0.57 163.111771 1.626 169.076157 2.287 170.083923 1.425 173.096298 2.699 173.518219 0.814 173.523438 1.001 173.525818 0.942 173.531647 0.509 183.091812 0.688 184.112198 0.45 185.10759 14.566 185.126419 0.566 191.106857 37.145 191.117981 11.932 195.091827 0.367 197.107239 0.316 198.127945 1.443 199.135803 0.556 211.123398 1.517 213.138901 0.814 214.134506 0.93 217.134109 3.286 226.159363 0.287 229.134537 0.833 231.149643 0.77 243.14949 1.236 244.133636 2.76 246.149582 1.588 256.133759 0.246 257.133911 0.581 257.165192 31.253 257.173035 0.251 270.150055 0.275 272.096405 0.647 272.16507 100.0 274.192108 2.097 286.192078 2.52 462.273285 0.554 464.290833 46.755001 END IONS BEGIN IONS TITLE=CCMSLIB00010152076 PEPMASS=464.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bilastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152076 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152076 SCANS=22352 43.017929 0.607 45.03344 9.131 51.586094 1.045 51.589176 1.388 59.049 1.524 73.064621 1.687 82.064941 4.509 87.043961 0.843 91.054115 1.925 92.04924 1.71 94.064957 1.854 96.08062 21.681999 105.062546 0.543 105.069778 10.259 108.080772 0.797 117.069809 2.774 119.060425 0.643 119.085518 3.451 121.064728 6.849 131.085449 0.924 132.068237 0.835 133.065933 0.717 133.076004 14.489 145.101212 36.43 146.108963 2.656 147.080231 0.556 147.116882 2.901 157.076569 0.547 158.084213 0.531 159.091339 0.752 163.111664 1.152 170.083893 0.542 173.096344 2.306 173.518219 1.073 173.531647 0.671 185.107697 19.200001 185.126419 0.746 191.106995 31.016001 211.123611 2.0 213.138992 1.072 214.134506 1.226 217.134109 4.331 229.134537 1.099 231.149643 1.015 243.14949 1.629 244.13382 1.457 246.149582 2.093 257.133911 0.766 257.165527 23.674 272.096405 0.853 272.165436 100.0 274.192108 2.764 286.192078 3.322 462.273285 0.73 464.290833 61.630001 END IONS BEGIN IONS TITLE=CCMSLIB00010152077 PEPMASS=464.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bilastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152077 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152077 SCANS=22353 43.017929 0.607 45.03344 9.131 59.049 1.524 73.064621 1.687 82.064941 4.509 87.043961 0.843 91.054115 1.925 92.04924 1.71 94.064957 1.854 96.08062 21.681999 105.062546 0.543 105.069778 10.259 108.080772 0.797 117.069809 2.774 119.060425 0.643 119.085518 3.451 121.064728 6.849 131.085449 0.924 132.068237 0.835 133.065933 0.717 133.076004 14.489 145.101212 36.43 146.108963 2.656 147.080231 0.556 147.116882 2.901 157.076569 0.547 158.084213 0.531 159.091339 0.752 163.111664 1.152 170.083893 0.542 173.096344 2.306 173.51886 1.073 173.531647 0.671 185.107697 19.200001 185.126419 0.746 191.106995 31.016001 211.123611 2.0 213.138992 1.072 214.134506 1.226 217.134109 4.331 229.134537 1.099 231.149643 1.015 243.14949 1.629 244.13382 1.457 246.149582 2.093 257.133911 0.766 257.165527 23.674 272.096405 0.853 272.165436 100.0 274.192108 2.764 286.192078 3.322 462.273285 0.73 464.292236 1.595 END IONS BEGIN IONS TITLE=CCMSLIB00010152078 PEPMASS=464.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bilastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152078 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152078 SCANS=22354 51.586094 1.695 51.589176 2.252 173.517273 1.159 464.290802 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152079 PEPMASS=464.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Bilastine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152079 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152079 SCANS=22355 45.033443 7.822 59.049042 1.148 73.064575 1.687 82.064941 4.402 87.04409 0.843 91.054131 1.925 92.049194 1.71 94.064987 1.854 96.080612 19.556999 105.069771 9.234 108.080727 0.769 117.069748 2.774 119.085564 3.451 121.064705 6.849 131.085159 0.924 132.068115 0.711 133.075974 13.761 145.101196 35.52 146.109116 2.575 147.116806 2.647 163.111801 0.968 173.096283 2.306 173.51886 1.073 185.107697 19.200001 191.10701 31.016001 211.123505 2.0 213.139267 0.872 214.13443 1.079 217.134064 4.331 229.134354 1.099 231.149734 1.015 243.149841 1.629 244.134201 1.457 246.149475 1.855 257.165527 23.674 272.165436 100.0 274.191711 2.764 286.192047 3.322 464.292603 1.595 END IONS BEGIN IONS TITLE=CCMSLIB00010152080 PEPMASS=482.139 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=MCE-DRUG NAME=nedisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3ncnc4c3ccc(N3CCOCC3)c4)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 INCHIAUX=MOWXJLUYGFNTAL-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152080 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152080 SCANS=22356 49.572426 2.167 49.57497 1.469 53.03862 0.736 68.036911 0.355 70.028816 0.572 81.044807 0.283 82.028694 1.425 83.060318 0.407 91.054199 1.866 95.012695 0.789 104.049583 0.585 109.028374 0.789 109.039658 0.351 111.055283 8.397 116.049469 1.35 117.057297 1.005 118.065201 1.729 127.050186 1.877 129.044739 1.375 130.065109 0.754 131.060333 0.426 131.073044 0.571 132.080795 1.46 134.096375 0.766 137.034607 2.841 143.060501 1.413 144.067764 0.539 145.076035 0.918 149.697769 0.27 149.701416 0.42 149.705231 0.598 149.709335 1.097 149.712723 1.515 149.716034 2.364 149.719452 1.195 149.721176 0.61 149.724457 1.101 149.727875 0.7 149.731979 0.426 149.73558 0.352 155.045166 3.929 157.063782 0.305 157.076233 0.976 159.091827 1.729 161.051056 0.539 162.091446 4.981 170.071487 1.09 173.519653 0.984 173.521973 0.916 173.524353 1.208 173.526672 0.572 180.101929 2.524 183.996262 0.546 187.086792 3.183 189.046082 1.337 190.053879 0.312 205.097473 2.304 214.097839 6.339 216.069885 1.374 216.113007 0.977 217.040894 0.491 218.048965 1.243 222.059357 1.367 223.067154 0.865 231.0569 4.73 232.064545 2.455 233.072647 0.86 236.014832 0.69 236.074814 0.324 237.082611 0.459 250.077789 0.804 251.038544 1.191 251.061996 0.377 259.043793 0.335 261.009552 0.551 264.080994 0.464 264.092834 1.282 276.034271 1.565 287.038666 1.104 300.046814 0.307 304.088501 0.296 308.119965 4.342 309.127411 1.582 314.049347 0.507 317.083252 0.565 322.122864 0.578 328.067596 0.788 329.083069 1.24 334.122833 8.008 336.114136 0.607 343.098572 4.032 344.097717 0.697 347.141907 1.151 348.125854 0.282 348.138153 1.435 349.133636 6.888 358.134979 0.413 360.12558 2.804 361.14624 0.945 364.053589 1.14 366.112366 0.923 372.091461 21.666 374.14151 4.089 375.149292 5.859 376.134033 1.206 377.13446 1.545 377.140472 0.299 386.141693 0.316 389.141327 9.226 390.058014 0.828 391.072113 1.273 392.072845 2.674 398.139496 0.627 402.136292 7.194 403.143799 1.747 414.13623 1.917 418.091217 0.641 418.167023 1.623 428.152252 1.782 430.131134 1.138 431.139191 8.001 446.162689 100.0 448.0961 1.046 464.128906 9.399 482.138885 28.629999 END IONS BEGIN IONS TITLE=CCMSLIB00010152081 PEPMASS=482.139 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=MCE-DRUG NAME=nedisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3ncnc4c3ccc(N3CCOCC3)c4)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 INCHIAUX=MOWXJLUYGFNTAL-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152081 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152081 SCANS=22357 49.572021 2.167 49.57497 1.469 53.038612 0.736 70.028816 0.572 82.028679 1.425 91.054161 1.866 95.012634 0.789 104.049583 0.585 109.02829 0.747 111.055275 8.397 116.049438 1.35 117.057304 1.005 118.065224 1.729 127.050156 1.877 130.065079 0.754 131.073044 0.571 132.080765 1.46 134.096375 0.766 137.034592 2.841 143.060547 1.413 144.067764 0.539 145.076035 0.918 155.045181 3.929 157.076263 0.976 159.091812 1.729 162.091446 4.981 170.071503 1.079 173.519318 0.984 173.524719 0.971 180.101929 2.524 187.086792 3.183 189.046143 1.079 205.097488 2.304 214.097855 6.339 216.069885 1.374 216.112595 0.977 218.048935 1.243 222.05954 1.367 223.067322 0.754 231.056976 4.73 232.064484 2.455 233.072647 0.86 236.014832 0.69 251.038544 1.191 261.009552 0.551 264.092499 1.282 276.034271 1.565 287.038605 1.065 308.120056 4.342 309.127197 1.582 317.082947 0.565 322.122772 0.578 328.068481 0.788 329.082703 1.24 334.122864 8.008 336.114227 0.607 343.098572 4.032 344.097717 0.697 347.141296 1.151 348.138031 1.314 349.133728 6.888 360.125397 2.804 361.146576 0.945 364.053589 1.14 366.112244 0.565 372.091522 21.666 374.141388 4.089 375.149261 5.859 376.134094 1.206 377.13446 1.545 389.141449 9.226 390.058014 0.828 391.072113 1.273 392.072845 2.674 398.139496 0.627 402.136047 7.194 403.143402 1.747 414.136108 1.917 418.091217 0.641 418.16687 1.623 428.152252 1.782 430.131348 1.138 431.139191 8.001 446.162842 100.0 448.0961 1.046 464.128906 9.399 482.138885 28.629999 END IONS BEGIN IONS TITLE=CCMSLIB00010152082 PEPMASS=482.139 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=MCE-DRUG NAME=nedisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3ncnc4c3ccc(N3CCOCC3)c4)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 INCHIAUX=MOWXJLUYGFNTAL-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152082 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152082 SCANS=22358 53.038612 3.398 70.028816 2.639 82.028679 6.575 91.054161 8.615 95.012634 3.641 104.049583 2.699 109.02829 3.447 111.055275 38.757 116.049438 6.232 117.057304 4.637 118.065224 7.98 127.050156 8.665 130.065079 3.481 131.073044 2.634 132.080765 6.739 134.096375 3.537 137.034592 13.111 143.060547 6.523 144.067764 2.489 145.076035 4.235 155.045181 18.132 157.076263 4.506 159.091812 7.981 162.091446 22.990999 170.071503 4.981 173.520309 4.348 180.101929 11.651 187.086792 14.693 189.046143 4.979 205.097488 10.632 214.097855 29.256001 216.069885 6.343 216.112595 4.511 218.048935 5.738 222.05954 6.309 223.067322 3.481 231.056976 21.830999 232.064484 11.332 233.072647 3.969 236.014832 3.183 251.038544 5.495 261.009552 2.545 264.092499 5.917 276.034271 7.222 287.038605 4.915 308.120056 20.039 309.127197 7.3 317.082947 2.61 322.122772 2.67 328.068481 3.639 329.082703 5.721 334.122864 36.959999 336.114227 2.802 343.098572 18.611 344.097717 3.219 347.141296 5.313 348.138031 6.065 349.133728 31.792 360.125397 12.942 361.146576 4.363 364.053589 5.261 366.112244 2.607 372.091309 100.0 374.141388 18.874001 375.149261 27.040001 376.134094 5.566 377.13446 7.131 389.141449 42.580002 390.058014 3.82 391.072113 5.877 392.072845 12.343 398.139496 2.893 402.136047 33.203999 403.143402 8.061 414.136108 8.85 418.091217 2.961 418.16687 7.49 428.152252 8.223 430.131348 5.251 431.139191 36.925999 446.162445 47.950001 448.0961 4.826 464.127197 3.966 END IONS BEGIN IONS TITLE=CCMSLIB00010152083 PEPMASS=482.139 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=MCE-DRUG NAME=nedisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3ncnc4c3ccc(N3CCOCC3)c4)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 INCHIAUX=MOWXJLUYGFNTAL-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152083 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152083 SCANS=22359 49.572079 2.167 49.575043 1.469 111.055328 6.257 173.518372 0.984 372.092102 11.341 431.139282 0.756 446.163086 100.0 464.129211 9.399 482.139801 7.206 END IONS BEGIN IONS TITLE=CCMSLIB00010152084 PEPMASS=482.139 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=MCE-DRUG NAME=nedisertib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3ncnc4c3ccc(N3CCOCC3)c4)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 INCHIAUX=MOWXJLUYGFNTAL-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152084 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152084 SCANS=22360 49.571861 1.967 49.574848 2.164 111.055008 3.038 173.524719 2.378 372.090546 5.291 446.162292 100.0 464.128174 4.828 482.138641 70.103996 END IONS BEGIN IONS TITLE=CCMSLIB00010152085 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152085 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152085 SCANS=22361 40.026127 0.445 40.02824 0.305 41.038548 0.27 44.049465 0.952 50.015179 0.096 51.004135 0.111 51.022972 0.3 53.038364 0.321 55.05061 0.26 55.05405 32.986 55.058418 0.868 56.0495 0.226 57.013493 0.396 58.06514 0.124 62.015137 0.299 63.022926 6.586 65.038559 8.277 70.03994 0.205 74.01519 0.111 75.022903 0.917 77.038574 0.13 78.046364 0.087 79.054192 0.219 81.013412 0.148 81.069839 0.296 82.039925 0.13 83.047722 0.103 83.079063 0.184 83.085327 35.963001 83.090706 0.418 83.094177 0.561 84.080734 0.219 87.022919 0.621 88.030678 0.29 89.038536 13.629 89.041016 0.231 90.046349 0.34 91.054192 0.199 92.049408 0.348 95.049095 0.262 98.096375 0.093 98.99955 0.355 101.019661 0.4 102.046371 0.145 105.069839 0.419 107.029076 0.251 108.032669 0.088 110.05999 1.15 111.063492 0.11 113.038574 0.163 114.046387 0.493 115.046135 0.125 115.049309 0.362 115.051636 0.318 115.054184 77.414001 115.057045 1.795 115.061424 0.243 116.054474 0.119 116.056976 0.433 116.061996 79.292999 116.064919 0.823 116.067078 0.452 116.070847 0.13 116.075111 0.09 121.075996 1.767 122.079353 0.271 125.015182 2.408 126.046364 0.096 126.127678 4.497 127.035309 2.71 127.054131 0.116 128.038681 0.611 128.061996 0.469 128.143478 0.221 129.069839 0.787 130.077667 1.198 132.056885 0.186 133.064774 3.267 143.060364 1.751 149.015289 1.338 149.712875 0.13 149.715637 0.383 149.718231 0.119 151.002625 0.291 151.015747 0.13 151.020828 0.273 151.023682 0.829 151.027267 0.083 151.030899 100.0 151.037186 0.736 151.040131 0.316 151.046036 0.087 151.053101 0.237 151.059738 0.352 154.04631 0.15 155.030243 0.158 165.046722 2.117 165.066071 0.596 166.070328 0.156 173.516434 0.168 173.521393 0.098 173.524094 0.331 173.527618 0.234 173.532623 0.145 177.046829 0.169 215.064194 0.445 216.066956 0.221 224.063278 2.213 225.066467 0.716 233.109528 1.692 360.245148 20.823999 END IONS BEGIN IONS TITLE=CCMSLIB00010152086 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152086 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152086 SCANS=22362 40.026127 0.85 40.02824 0.583 41.038486 0.515 44.049389 1.538 53.038364 0.613 55.05061 0.497 55.054043 62.946999 55.058418 1.656 83.079063 0.352 83.085327 68.626999 83.090706 0.798 83.094177 1.071 110.0597 0.704 115.054123 6.539 116.061882 7.283 121.075996 1.617 126.12767 4.69 127.035194 1.482 128.143478 0.422 133.064667 1.105 143.060211 0.728 149.015564 0.325 151.002625 0.556 151.03093 100.0 151.053101 0.452 151.059738 0.672 165.046829 1.756 165.066086 1.137 166.070328 0.298 173.516434 0.321 173.524063 0.631 173.528183 0.447 173.532623 0.277 177.046829 0.323 215.064194 0.85 216.066956 0.422 224.063675 1.883 225.066422 0.872 233.109528 3.229 360.245148 39.738998 END IONS BEGIN IONS TITLE=CCMSLIB00010152087 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152087 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152087 SCANS=22363 41.038486 0.819 44.04932 2.444 53.038364 0.974 55.05061 0.789 55.054024 100.0 55.058418 2.63 83.085251 53.993999 110.0597 1.118 115.054077 10.389 116.061882 11.57 121.07592 2.569 126.127617 1.58 127.035194 2.354 133.064667 1.755 143.060211 1.157 149.015564 0.516 151.030914 65.121002 165.046967 0.843 173.524063 1.002 224.064789 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010152088 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152088 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152088 SCANS=22364 44.049385 0.991 55.05407 13.183 83.079063 0.352 83.085297 68.626999 83.091393 0.798 83.094177 1.071 115.054909 0.393 121.076035 1.362 126.127625 4.69 128.143478 0.422 151.00267 0.556 151.03096 100.0 151.053101 0.452 151.059738 0.672 165.046921 1.756 165.066254 1.026 166.070328 0.298 173.516434 0.321 173.532623 0.277 177.046829 0.323 215.064499 0.85 216.067596 0.422 224.063965 1.842 225.066513 0.847 233.110107 1.191 360.246979 4.338 END IONS BEGIN IONS TITLE=CCMSLIB00010152089 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152089 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152089 SCANS=22365 40.026127 1.179 40.02824 0.809 44.049522 1.069 55.054264 4.617 83.085464 41.173 83.089706 0.766 121.076057 1.421 126.127731 5.8 151.002548 0.604 151.030899 100.0 165.046631 1.501 165.065933 1.578 173.528183 0.62 215.063828 0.983 216.066284 0.551 224.063171 2.612 225.066345 1.21 233.109299 4.479 360.244965 55.115002 END IONS BEGIN IONS TITLE=CCMSLIB00010152090 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152090 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152090 SCANS=22366 41.038486 0.819 44.04932 2.444 53.038364 0.974 55.05061 0.789 55.054016 100.0 55.057247 2.205 55.058796 2.63 55.060337 0.949 83.085243 53.993999 110.0597 1.118 115.054054 10.389 116.061867 11.57 121.075882 2.569 126.127617 1.58 127.035194 2.354 133.064667 1.755 143.060211 1.157 149.015564 0.516 151.030899 65.121002 165.046967 0.843 173.524063 1.002 224.064789 0.577 END IONS BEGIN IONS TITLE=CCMSLIB00010152091 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152091 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152091 SCANS=22367 44.049385 0.991 55.054066 13.183 83.079063 0.352 83.085297 68.626999 83.091393 0.798 83.094177 1.071 115.054909 0.393 121.075989 1.362 126.127647 4.69 128.143478 0.422 151.00267 0.556 151.03096 100.0 151.053101 0.452 151.059738 0.672 165.046921 1.756 165.066254 1.026 166.070328 0.298 173.516434 0.321 173.532623 0.277 177.046829 0.323 215.064499 0.85 216.067596 0.422 224.063965 1.842 225.066513 0.847 233.110107 1.191 360.246979 4.338 END IONS BEGIN IONS TITLE=CCMSLIB00010152092 PEPMASS=360.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=SR-31747 free base [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1 INCHI=InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- INCHIAUX=MYKJVLTXPNIGOV-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152092 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152092 SCANS=22368 40.026127 1.179 40.02824 0.809 44.049522 1.069 55.054256 4.617 83.085457 41.173 83.089706 0.766 121.075974 1.421 126.127701 5.8 151.002548 0.604 151.030884 100.0 165.046631 1.501 165.065933 1.578 215.063828 0.983 216.066284 0.551 224.063065 2.612 225.066345 1.21 233.109375 4.479 360.244934 55.115002 END IONS BEGIN IONS TITLE=CCMSLIB00010152093 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152093 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152093 SCANS=22369 43.01796 0.879 48.795696 1.238 48.798538 1.597 51.022999 1.078 55.017937 1.238 57.013508 0.679 78.033875 2.576 79.054367 1.238 82.039925 0.423 95.049149 0.558 96.044441 8.868 96.05117 0.632 101.019714 0.615 106.065224 100.0 107.073036 5.218 118.064972 0.68 127.035362 3.271 128.038757 1.448 149.706894 0.723 149.710373 0.507 149.713226 1.009 149.715607 2.705 149.717758 1.553 149.720932 0.897 149.728592 0.406 155.030289 0.36 173.520142 1.214 173.523438 1.269 173.525665 1.422 193.075851 1.017 195.091965 2.12 206.084183 1.35 207.092041 0.582 216.068314 0.551 217.075943 0.551 218.083923 0.46 219.092285 9.266 220.099808 2.67 221.107895 14.993 224.062958 2.299 225.06633 1.458 228.055969 0.429 229.076202 2.778 230.071381 6.141 230.084015 1.187 231.079315 6.44 231.092545 1.806 232.087051 2.397 232.099747 0.698 233.095154 3.357 245.094437 0.999 246.074875 0.708 246.103073 10.587 247.086807 5.936 247.11174 2.939 248.118713 10.619 249.102859 4.344 260.081818 0.898 264.089417 4.711 265.097809 7.924 274.097931 2.83 275.082611 1.923 276.090546 0.891 277.085327 1.942 288.113953 11.296 289.121979 1.557 290.092987 3.552 290.129669 4.349 291.101044 2.667 292.108948 14.007 292.146393 0.726 293.092651 6.576 304.072327 15.152 316.108337 1.45 318.087799 2.09 319.095856 3.272 333.111755 2.293 334.119019 17.653999 409.132324 0.669 439.176392 80.814003 END IONS BEGIN IONS TITLE=CCMSLIB00010152094 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152094 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152094 SCANS=22370 43.01796 0.879 48.795696 1.238 48.798538 1.597 51.023045 1.003 55.017937 1.238 78.033936 2.576 79.054367 1.238 95.049149 0.558 96.044464 8.868 96.05117 0.632 106.065239 100.0 107.073036 5.218 118.064972 0.68 127.035721 1.234 128.03923 0.584 149.713181 0.832 173.519989 1.214 173.523758 1.269 173.526306 1.422 193.075851 1.017 195.091965 2.12 206.084183 1.35 207.092041 0.582 219.092346 9.266 220.099808 2.67 221.10791 14.993 224.062698 1.302 225.065826 0.959 231.093933 0.874 232.099915 0.698 233.095383 3.062 245.094437 0.999 246.074875 0.708 246.103073 10.587 247.086807 5.936 247.11174 2.939 248.118713 10.619 249.102859 4.344 260.081818 0.898 264.089417 4.711 265.097809 7.924 274.097931 2.83 275.082611 1.923 276.090546 0.891 277.085327 1.942 288.113953 11.296 289.121979 1.557 290.092987 3.552 290.129669 4.349 291.101044 2.667 292.108948 14.007 292.146393 0.726 293.092651 6.576 304.072327 15.152 316.108337 1.45 318.087799 2.09 319.095856 3.272 333.111755 2.293 334.119019 17.653999 409.132324 0.669 439.176392 80.814003 END IONS BEGIN IONS TITLE=CCMSLIB00010152095 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152095 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152095 SCANS=22371 43.01796 0.879 51.023045 1.003 55.017937 1.238 78.033936 2.576 79.054367 1.238 95.049149 0.558 96.044464 8.868 96.05117 0.632 106.065247 100.0 107.073036 5.218 118.064972 0.68 127.035721 1.234 128.03923 0.584 173.520538 1.214 193.075851 1.017 195.091965 2.12 206.084183 1.35 207.092041 0.582 219.092346 9.266 220.099808 2.67 221.10791 14.993 231.093933 0.874 232.099915 0.698 233.095383 3.062 245.094437 0.999 246.074875 0.708 246.103073 10.587 247.086807 5.936 247.11174 2.939 248.118713 10.619 249.102859 4.344 260.081818 0.898 264.089417 4.711 265.097809 7.924 274.097931 2.83 275.082611 1.923 276.090546 0.891 277.085327 1.942 288.113953 11.296 289.121979 1.557 290.092987 3.552 290.129669 4.349 291.101044 2.667 292.108948 14.007 292.146393 0.726 293.092651 6.576 304.072327 15.152 316.108337 1.45 318.087799 2.09 319.095856 3.272 333.111755 2.293 334.119141 17.653999 409.132324 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010152096 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152096 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152096 SCANS=22372 48.795692 1.532 48.798534 1.976 173.526306 1.76 224.062668 1.611 225.065826 1.187 439.176483 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152097 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152097 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152097 SCANS=22373 48.795704 1.648 48.798546 2.208 149.713181 1.477 173.523758 2.252 224.062744 1.869 334.116028 1.403 439.176239 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152098 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152098 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152098 SCANS=22374 106.064995 100.0 173.519302 41.992001 334.11908 98.966003 END IONS BEGIN IONS TITLE=CCMSLIB00010152099 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152099 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152099 SCANS=22375 43.01796 0.879 51.023045 1.003 55.017937 1.238 78.033936 2.576 79.054367 1.238 95.049149 0.558 96.044464 8.868 96.05117 0.632 106.065254 100.0 107.073036 5.218 118.064972 0.68 127.035721 1.234 128.03923 0.584 173.521042 1.214 193.075851 1.017 195.091965 2.12 206.084183 1.35 207.092041 0.582 219.092346 9.266 220.099808 2.67 221.10791 14.993 231.093933 0.874 232.099915 0.698 233.095383 3.062 245.094437 0.999 246.074875 0.708 246.103073 10.587 247.086807 5.936 247.11174 2.939 248.118713 10.619 249.102859 4.344 260.081818 0.898 264.089417 4.711 265.097809 7.924 274.097931 2.83 275.082611 1.923 276.090546 0.891 277.085327 1.942 288.113953 11.296 289.121979 1.557 290.092987 3.552 290.129669 4.349 291.101044 2.667 292.108948 14.007 292.146393 0.726 293.092651 6.576 304.072327 15.152 316.108337 1.45 318.087799 2.09 319.095856 3.272 333.111755 2.293 334.119141 17.653999 409.132324 0.669 END IONS BEGIN IONS TITLE=CCMSLIB00010152100 PEPMASS=439.176 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=MCE-DRUG NAME=PLX51107 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1noc(C)c1-c1cc2c(nc1)c(-c1ccc(C(=O)O)cc1)cn2[C@@H](C)c1ccccn1 INCHI=InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 INCHIAUX=AMSUHYUVOVCWTP-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152100 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152100 SCANS=22376 48.795704 1.648 48.798546 2.208 173.523758 2.252 224.062744 1.869 334.116028 1.403 439.176208 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152101 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isavuconazonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1 INCHI=InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 INCHIAUX=RSWOJTICKMKTER-QXLBVTBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152101 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152101 SCANS=22377 65.038521 54.638 92.04937 23.738001 110.059998 52.583 121.075951 100.0 149.708557 9.388 149.713715 12.355 149.71608 17.346001 149.723236 8.793 149.731232 7.033 165.065903 28.636999 173.516678 16.982 173.520157 24.332001 173.523438 29.582001 173.525574 28.497999 173.534668 9.346 236.10289 14.602 END IONS BEGIN IONS TITLE=CCMSLIB00010152102 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isavuconazonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1 INCHI=InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 INCHIAUX=RSWOJTICKMKTER-QXLBVTBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152102 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152102 SCANS=22378 110.060097 20.323 121.075905 100.0 149.713669 21.813999 165.065933 50.560001 173.516678 29.983 173.520157 42.959 173.525574 50.313999 173.534668 16.500999 236.10289 25.781 END IONS BEGIN IONS TITLE=CCMSLIB00010152103 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isavuconazonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1 INCHI=InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 INCHIAUX=RSWOJTICKMKTER-QXLBVTBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152103 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152103 SCANS=22379 110.060097 32.258999 121.075859 100.0 173.520157 68.190002 END IONS BEGIN IONS TITLE=CCMSLIB00010152104 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isavuconazonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1 INCHI=InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 INCHIAUX=RSWOJTICKMKTER-QXLBVTBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152104 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152104 SCANS=22380 121.075928 100.0 165.066025 58.049 173.516678 34.424 173.534668 18.945 END IONS BEGIN IONS TITLE=CCMSLIB00010152105 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Isavuconazonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1 INCHI=InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 INCHIAUX=RSWOJTICKMKTER-QXLBVTBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152105 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152105 SCANS=22381 121.075912 100.0 149.713669 21.813999 165.065842 43.460999 173.525574 50.313999 236.10289 25.781 END IONS BEGIN IONS TITLE=CCMSLIB00010152106 PEPMASS=275.048 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=MCE-DRUG NAME=Ensulizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152106 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152106 SCANS=22382 52.018204 0.44 53.038605 0.319 54.046413 0.835 56.96484 0.543 61.010624 0.4 63.022938 1.327 64.030739 2.044 65.026024 0.688 65.038574 5.975 66.046356 0.694 72.937119 0.552 78.997025 0.694 79.021225 0.358 79.041588 0.556 80.049286 1.515 81.033417 1.273 89.038567 1.771 90.03376 0.418 90.046379 3.3 91.041611 4.071 92.049416 8.903 95.049171 0.483 97.007607 0.741 104.049461 1.543 108.044266 3.803 113.038574 0.463 115.054237 0.564 119.918877 0.441 133.948425 0.282 138.046539 0.358 139.054291 2.683 140.049545 2.296 149.698792 0.277 149.705826 0.455 149.708542 0.344 149.712112 0.388 149.713501 0.821 149.716003 1.061 149.720566 0.614 149.724518 0.587 149.730896 0.308 149.734039 0.28 154.065155 0.443 157.010925 1.005 159.006866 1.21 164.049576 0.988 165.057571 0.352 166.065308 5.011 166.995483 0.957 167.073059 2.381 168.068237 0.33 168.080933 0.401 168.991257 0.862 173.518356 0.545 173.522339 0.565 173.525894 0.666 182.084229 1.539 184.017441 0.588 184.075729 0.334 185.005997 0.591 185.015411 0.271 187.001953 0.508 191.060486 0.387 192.068375 2.463 193.022568 0.882 193.076202 13.391 193.524246 0.791 194.084045 77.749001 194.094437 0.293 194.990128 0.898 195.091858 17.806 196.98616 0.597 210.079178 0.862 211.087112 4.148 214.0186 0.72 221.082947 0.581 226.074478 3.808 275.048798 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152107 PEPMASS=275.048 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=MCE-DRUG NAME=Ensulizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152107 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152107 SCANS=22383 79.041588 0.556 80.049179 1.515 81.03331 1.265 91.041504 0.964 92.049248 2.627 104.049454 0.775 108.044205 3.803 166.065353 2.608 167.07283 1.057 173.518356 0.545 173.526352 0.666 182.084229 1.539 192.068695 0.552 193.076233 12.315 194.084061 77.749001 194.989929 0.898 195.091888 10.097 210.079178 0.862 211.087158 4.148 214.0186 0.72 221.082947 0.581 226.074478 3.808 275.048798 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152108 PEPMASS=275.048 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=MCE-DRUG NAME=Ensulizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152108 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152108 SCANS=22384 79.041588 0.716 80.049179 1.948 81.03331 1.627 91.041504 1.24 92.049248 3.379 104.049454 0.996 108.044205 4.891 166.065353 3.355 167.07283 1.359 173.526352 0.856 182.084229 1.98 192.068695 0.711 193.076233 15.839 194.084061 100.0 195.091888 12.986 210.079178 1.109 211.087158 5.335 221.082779 0.743 226.074478 4.898 275.049347 8.444 END IONS BEGIN IONS TITLE=CCMSLIB00010152109 PEPMASS=275.048 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=MCE-DRUG NAME=Ensulizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152109 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152109 SCANS=22385 194.989716 0.648 214.0186 0.72 275.048767 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152110 PEPMASS=275.048 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=MCE-DRUG NAME=Ensulizole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152110 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152110 SCANS=22386 173.518356 0.665 194.084641 1.056 194.990082 1.095 221.083115 0.709 275.048798 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152111 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152111 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152111 SCANS=22387 41.026085 0.206 41.038658 0.312 42.033905 1.797 43.017952 0.245 45.033512 8.841 51.023003 0.356 52.0182 0.181 53.038628 1.534 54.033859 1.636 55.054287 0.317 56.049503 2.953 65.038589 0.492 66.033867 0.311 66.04641 0.145 67.02906 1.247 67.041641 0.805 67.054161 0.528 68.03685 0.404 68.049454 6.326 69.044716 1.902 69.057266 1.128 74.930824 0.5 75.022881 0.162 76.927864 1.017 78.033844 0.328 79.054146 0.275 80.049423 11.748 80.055214 0.261 81.044693 1.99 81.057289 0.351 82.052505 0.23 82.065086 2.105 83.072853 0.337 91.054123 0.646 92.049423 0.188 93.044769 0.265 93.057289 0.499 94.052528 1.129 94.065102 2.944 95.049179 0.909 95.060371 18.172001 95.072952 4.885 96.044373 0.211 96.068176 2.646 96.080727 0.435 97.075981 0.39 105.044724 0.178 106.06488 0.341 107.060371 3.077 107.073051 0.346 108.068207 2.329 108.080826 0.918 109.039742 0.166 109.076042 16.997 116.049171 0.296 117.057281 0.179 118.06514 0.604 119.060333 0.68 120.068176 0.752 121.07605 7.773 122.083862 6.425 122.096451 0.322 123.086464 0.3 123.09169 50.916 123.093796 0.21 123.096504 0.407 123.100258 0.59 123.112389 0.308 124.099548 27.306999 125.107414 1.462 127.086639 0.207 128.049469 2.194 129.044754 0.583 133.076111 0.135 134.083832 0.236 135.091736 14.325 135.09407 0.171 137.107376 23.761999 138.03389 0.134 138.115189 1.663 140.049377 0.344 141.044342 0.287 149.107437 7.408 149.71347 0.186 149.715866 0.72 149.718399 0.311 150.101547 0.27 150.115341 7.161 153.102386 0.975 154.941849 0.569 155.060577 1.814 156.055649 1.244 157.039749 0.388 167.118179 0.283 171.055725 0.283 172.952103 0.532 173.522064 0.195 173.524109 0.341 173.529343 0.433 184.05069 0.363 211.062027 0.989 212.08252 0.395 236.08284 0.347 237.077545 0.314 239.093216 2.64 239.129059 0.324 249.07785 0.736 265.108948 1.415 267.11557 0.163 267.124451 21.546 293.140411 6.483 293.178101 0.273 311.065308 0.613 311.150696 100.0 311.236084 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010152112 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152112 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152112 SCANS=22388 41.03862 0.312 42.033897 0.602 43.017952 0.245 45.033512 8.841 53.038494 0.311 54.033794 0.614 55.05431 0.279 56.04948 2.953 67.041588 0.805 67.054092 0.528 68.036804 0.28 68.049393 4.555 69.057251 1.128 74.930824 0.5 76.927864 1.017 79.05397 0.275 80.049393 11.748 80.055214 0.261 81.044632 1.868 82.065056 2.105 83.072853 0.337 91.053986 0.333 94.052345 0.414 94.065079 2.944 95.060303 3.127 95.072952 4.885 96.068153 2.646 96.080658 0.435 97.075943 0.371 106.064758 0.341 107.060326 2.984 107.073112 0.346 108.080856 0.918 109.076027 16.997 116.049171 0.296 118.065147 0.604 120.068024 0.25 121.076073 7.773 122.083885 3.109 123.091682 38.271999 123.100258 0.59 123.112389 0.308 124.099556 27.306999 125.107422 1.462 128.049454 2.194 129.044785 0.583 135.091797 12.983 137.107407 17.735001 138.115189 1.663 140.049133 0.344 141.044342 0.287 149.107437 7.408 150.101547 0.27 150.115341 7.161 153.102386 0.975 154.941849 0.569 155.060577 1.814 156.055634 1.244 157.039795 0.388 167.118179 0.283 171.055725 0.283 172.952103 0.532 173.523636 0.26 173.529343 0.433 184.05069 0.363 211.062225 0.989 212.08252 0.395 236.08284 0.347 237.077545 0.314 239.093262 2.64 239.129059 0.324 249.07785 0.736 265.108948 1.415 267.124664 18.872999 293.140411 6.483 293.178101 0.273 311.065308 0.613 311.150696 100.0 311.236084 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010152113 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152113 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152113 SCANS=22389 41.03862 0.814 42.033798 1.572 43.017952 0.64 45.033443 23.101 53.038494 0.813 54.033794 1.605 55.05431 0.73 56.049389 7.715 67.041534 2.104 67.054092 1.381 68.036804 0.731 68.049301 11.903 69.057114 2.948 74.930824 1.307 76.927773 2.658 79.05397 0.719 80.049309 30.695999 80.055214 0.681 81.044601 4.88 82.064957 5.501 83.072884 0.661 91.053986 0.87 94.052345 1.081 94.064941 7.692 95.060234 8.17 95.072815 5.002 96.068115 6.913 96.080536 1.136 97.075943 0.969 106.064758 0.891 107.06028 7.796 107.072914 0.663 108.080742 2.399 109.075958 44.410999 116.049171 0.774 118.065163 1.578 120.068024 0.653 121.075996 20.309 122.083794 6.45 123.091629 100.0 123.100258 1.542 123.112389 0.804 124.099426 30.238001 125.107391 1.745 128.049393 5.732 129.044785 1.524 135.091736 28.636 137.107346 40.078999 140.049133 0.899 141.044342 0.75 149.107376 19.356001 150.115204 2.684 153.102356 2.145 155.060562 3.59 156.055634 3.251 157.039795 1.014 167.118042 0.739 173.52919 1.133 184.050827 0.948 211.062164 2.583 236.082718 0.907 237.077545 0.74 239.093445 4.059 249.077896 0.962 267.125031 4.935 END IONS BEGIN IONS TITLE=CCMSLIB00010152114 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152114 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152114 SCANS=22390 124.099197 1.924 137.107056 0.73 138.114792 1.003 150.114975 0.557 154.941483 0.346 172.951981 0.532 173.529541 0.353 267.124298 2.778 293.140228 3.02 311.065308 0.613 311.150665 100.0 311.236084 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010152115 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152115 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152115 SCANS=22391 42.034008 2.032 45.033596 27.283001 56.049603 7.786 67.041725 1.125 68.049522 10.881 69.057404 3.816 76.928101 1.37 80.049507 29.782 81.044731 1.807 82.065254 3.819 83.07283 1.234 94.065239 9.067 95.060547 3.377 95.073013 17.889999 96.06823 4.722 96.080818 1.222 107.060471 3.863 107.073265 1.265 108.081001 2.635 109.076134 40.271999 118.065117 1.566 121.076149 27.098 122.083961 11.384 123.091797 69.739998 124.099632 100.0 125.107437 5.353 128.049561 4.705 135.091858 47.546001 137.107483 64.946999 138.115433 6.089 149.107513 23.837 150.101547 0.988 150.115387 26.223 153.102402 3.569 154.942062 2.084 155.060593 6.641 156.055649 1.47 167.118332 0.991 171.055725 1.035 172.952301 1.271 173.523636 0.952 184.050491 0.975 211.062332 1.706 212.08252 1.446 236.083008 0.944 237.077545 1.15 239.093155 9.668 239.129059 1.188 249.07782 2.697 265.108948 5.182 267.124695 69.115997 293.140503 23.740999 293.178101 1.001 311.15094 22.222 END IONS BEGIN IONS TITLE=CCMSLIB00010152116 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152116 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152116 SCANS=22392 41.03862 0.814 42.033798 1.572 43.017952 0.64 45.033443 23.101 53.038494 0.813 54.033794 1.605 55.05431 0.73 56.049393 7.715 67.041534 2.104 67.054092 1.381 68.036804 0.731 68.049309 11.903 69.057114 2.948 74.930824 1.307 76.927765 2.658 79.05397 0.719 80.049324 30.695999 80.055214 0.681 81.044601 4.88 82.064957 5.501 83.072884 0.661 91.053986 0.87 94.052345 1.081 94.064964 7.692 95.060234 8.17 95.072815 5.002 96.068092 6.913 96.080536 1.136 97.075943 0.969 106.064758 0.891 107.060318 7.796 107.072914 0.663 108.080742 2.399 109.075966 44.410999 116.049171 0.774 118.065163 1.578 120.068024 0.653 121.076004 20.309 122.083832 6.45 123.091637 100.0 123.100258 1.542 123.112389 0.804 124.099449 30.238001 125.107391 1.745 128.049438 5.732 129.044785 1.524 135.091736 28.636 137.107346 40.078999 140.049133 0.899 141.044342 0.75 149.107407 19.356001 150.115204 2.684 153.102356 2.145 155.060562 3.59 156.055634 3.251 157.039795 1.014 167.118042 0.739 173.52919 1.133 184.050827 0.948 211.062164 2.583 236.082718 0.907 237.077545 0.74 239.093445 4.059 249.077896 0.962 267.125031 4.935 END IONS BEGIN IONS TITLE=CCMSLIB00010152117 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152117 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152117 SCANS=22393 124.099197 1.924 137.107056 0.73 138.114792 1.003 150.114975 0.557 154.941483 0.346 172.951981 0.532 173.529541 0.353 267.124359 2.778 293.140259 3.02 311.065308 0.613 311.150665 100.0 311.236084 0.575 END IONS BEGIN IONS TITLE=CCMSLIB00010152118 PEPMASS=311.15 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=MCE-DRUG NAME=Lersivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152118 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152118 SCANS=22394 42.034008 2.032 45.033623 27.283001 56.049603 7.786 67.041725 1.125 68.049561 10.881 69.057404 3.816 76.928101 1.37 80.049538 29.782 81.044731 1.807 82.065254 3.819 83.07283 1.234 94.065239 9.067 95.060547 3.377 95.073029 17.889999 96.06823 4.722 96.080818 1.222 107.060471 3.863 107.073265 1.265 108.081001 2.635 109.076164 40.271999 118.065117 1.566 121.07618 27.098 122.084 11.384 123.09182 69.739998 124.099663 100.0 125.107437 5.353 128.049561 4.705 135.091873 47.546001 137.107513 64.946999 138.115433 6.089 149.107559 23.837 150.101547 0.988 150.115402 26.223 153.102402 3.569 154.942062 2.084 155.060593 6.641 156.055649 1.47 167.118332 0.991 171.055725 1.035 172.952301 1.271 173.523636 0.952 184.050491 0.975 211.062332 1.706 212.08252 1.446 236.083008 0.944 237.077545 1.15 239.093155 9.668 239.129059 1.188 249.07782 2.697 265.108948 5.182 267.124664 69.115997 293.140472 23.740999 293.178101 1.001 311.15094 22.222 END IONS BEGIN IONS TITLE=CCMSLIB00010152119 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152119 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152119 SCANS=22395 50.015144 0.174 51.022976 1.399 52.030819 0.175 53.002243 0.101 53.038643 0.396 54.046425 0.244 57.013496 0.133 62.015114 0.237 63.022938 1.473 64.030762 1.152 65.038582 10.789 66.046471 1.136 70.040108 0.742 74.015099 0.188 75.022903 1.184 77.038605 0.964 77.528008 0.226 77.533249 0.213 78.033829 0.274 78.046432 0.83 79.04155 0.134 79.054276 0.956 80.049461 0.32 83.02916 0.14 88.030746 0.126 89.038589 15.313 89.04174 0.124 90.033783 0.127 90.046471 20.441999 90.049667 0.192 91.041641 1.152 91.05426 13.989 91.05751 0.126 92.049629 0.603 93.033646 0.1 93.069954 0.243 94.041275 0.122 95.029137 0.349 95.049164 3.648 96.036903 0.155 96.044395 0.449 97.044884 0.654 100.01812 0.191 102.033821 0.57 103.054192 0.158 104.049545 4.658 105.044754 0.781 105.057388 2.232 106.065247 3.37 107.029175 0.419 107.073151 6.21 108.036987 0.147 108.056908 0.103 109.036552 0.218 109.045013 4.193 109.064865 6.761 110.016289 0.157 110.040199 0.138 113.039795 0.98 114.033836 0.152 115.041626 0.134 116.049667 0.866 117.05751 3.394 118.052635 3.092 118.065231 4.446 119.049026 0.099 119.060539 3.359 120.024368 0.117 120.044441 0.292 120.080917 0.363 121.032127 0.318 122.015167 0.202 122.040176 5.95 123.024139 0.528 123.035339 0.666 123.048195 0.718 124.055916 0.859 125.039833 9.549 128.049576 0.584 129.0448 0.556 130.040024 0.304 130.052841 0.32 131.054657 0.127 131.060516 22.336 131.062622 0.181 131.066208 0.179 131.072952 0.181 132.024399 0.331 132.045105 0.717 132.049667 0.551 132.062546 0.178 132.06839 83.745003 132.070526 0.126 132.073776 0.269 132.087097 0.346 132.09198 0.557 132.098755 0.247 133.032272 0.19 133.052887 0.315 133.070175 0.162 133.076157 42.25 133.078369 0.135 133.082062 0.173 133.100098 0.307 134.040222 1.159 134.060196 0.257 134.084137 1.433 135.04805 0.399 136.03273 0.254 137.027817 0.296 137.040024 6.684 138.035217 1.238 139.019089 0.18 143.060471 0.096 144.068329 0.208 145.049911 0.274 145.069427 0.119 145.076172 38.605 145.078613 0.152 145.082794 0.179 146.060165 0.503 146.071518 6.273 146.083817 0.369 147.055649 1.203 148.030624 0.656 148.043488 0.347 148.063217 0.277 148.087372 0.677 149.051239 1.993 149.071793 0.221 149.705292 0.167 149.713638 0.343 149.716125 0.609 149.719101 0.266 149.727432 0.134 149.729706 0.127 150.035202 14.894 150.046402 0.124 150.05899 5.818 151.043121 2.519 151.066833 0.367 152.050888 24.408001 156.045624 0.407 156.055893 0.099 157.063828 0.443 158.040161 0.103 158.071579 2.422 159.03537 0.125 159.079437 16.663 160.043518 2.661 160.075882 0.208 160.08728 14.049 161.038513 0.159 161.051361 0.684 161.09491 1.035 162.035416 0.867 162.0466 0.095 163.054321 0.213 164.061996 0.524 165.046356 0.58 168.037018 0.166 168.045883 9.695 169.064941 0.135 170.052902 0.091 171.067047 1.276 172.087189 5.738 173.095169 0.464 173.521271 0.343 173.52536 0.338 173.528717 0.264 174.046677 0.134 174.067139 0.237 175.041733 0.163 175.054337 0.45 176.038361 0.717 176.062485 0.444 176.082306 1.007 177.046173 12.118 177.057419 0.11 178.054184 1.392 179.029434 0.141 179.061966 0.519 180.036865 0.099 181.044968 0.555 182.040222 0.26 182.052521 0.104 183.060715 0.351 185.082611 0.492 186.034058 0.121 187.098267 1.346 192.057053 0.098 204.057434 1.12 219.068436 0.364 223.066833 0.135 223.079758 0.548 231.068222 0.209 237.08313 0.457 238.077652 0.195 238.090866 0.272 239.098907 0.227 250.077637 0.266 251.061646 0.262 252.093887 3.419 253.077652 0.876 254.109451 1.26 264.093933 0.499 265.088837 0.239 265.091095 0.669 265.100739 0.355 266.072906 0.128 266.085419 1.143 267.080566 0.239 267.0914 0.836 268.088959 1.756 270.104492 0.1 277.088928 0.974 279.104919 9.131 280.08847 0.153 280.112579 0.438 281.120636 2.185 282.10437 5.554 282.127838 0.226 291.10498 2.834 292.112488 2.641 293.120453 0.454 294.0914 0.128 295.100067 0.8 308.107269 0.567 309.030487 0.662 309.049988 0.437 309.094086 0.308 309.097931 0.247 309.11499 95.896004 309.13147 0.16 309.135895 0.283 309.199036 0.55 310.038574 0.673 310.101593 0.21 310.106201 0.183 310.122894 100.0 310.144104 0.188 310.189026 0.469 310.207855 0.615 324.126007 2.836 325.110321 1.675 388.12439 8.534 388.172821 0.222 END IONS BEGIN IONS TITLE=CCMSLIB00010152120 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152120 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152120 SCANS=22396 65.038788 0.626 66.046638 0.523 70.040123 0.742 77.038864 0.277 77.528008 0.226 77.533249 0.213 78.0467 0.231 79.054443 0.466 89.038971 0.94 90.046623 9.912 91.054466 5.23 92.049744 0.603 93.070251 0.219 95.049477 0.555 97.045074 0.279 104.049728 3.344 105.044739 0.294 105.057533 1.269 106.06543 3.37 107.073227 6.21 109.036552 0.218 109.045097 4.193 109.065071 4.522 113.040138 0.42 116.04998 0.866 117.057632 3.394 118.052895 2.781 118.065384 4.446 119.06073 3.359 120.081039 0.363 122.040382 5.95 123.024376 0.363 123.035408 0.245 123.048264 0.718 124.056114 0.767 125.040009 7.572 128.049774 0.584 129.044968 0.439 130.053024 0.32 131.060715 19.377001 132.045227 0.717 132.049667 0.551 132.068512 83.745003 132.087097 0.346 132.09198 0.557 132.098755 0.247 133.052887 0.315 133.076294 42.25 133.100098 0.307 134.04039 1.159 134.060318 0.257 134.084244 1.433 135.048111 0.399 136.03273 0.254 137.029037 0.223 137.0401 6.684 138.035461 1.238 144.068329 0.208 145.049911 0.274 145.076385 38.605 146.060486 0.383 146.071671 6.273 146.083603 0.369 147.055725 1.203 148.030579 0.238 148.043488 0.347 148.087509 0.677 149.051453 1.993 149.071793 0.221 150.035431 14.894 150.059082 5.818 151.043274 2.519 151.066879 0.367 152.051041 24.408001 157.064011 0.443 158.071716 2.422 159.07959 16.663 160.043701 2.661 160.075882 0.208 160.087418 14.049 161.051514 0.684 161.095062 1.035 162.035538 0.867 164.061996 0.524 165.046555 0.58 168.046127 9.695 171.067184 1.276 172.087418 4.438 173.095657 0.365 173.520187 0.343 173.526199 0.338 173.528717 0.264 174.067139 0.237 175.054337 0.45 176.038574 0.46 176.062607 0.444 176.082443 1.007 177.046387 12.118 178.054321 1.392 179.062164 0.519 185.082703 0.492 187.098358 1.346 204.057648 1.12 219.068665 0.364 223.079758 0.548 237.083435 0.457 238.090988 0.272 239.098907 0.227 250.077499 0.266 251.061646 0.262 252.094131 3.419 253.077805 0.876 254.109634 1.26 264.094421 0.499 265.091492 0.669 265.100159 0.355 266.085419 1.143 267.09082 0.836 268.089294 1.756 277.08902 0.974 279.105133 9.131 280.112976 0.438 281.120911 2.185 282.104584 5.554 291.105255 2.834 292.112823 2.641 293.120514 0.454 295.100281 0.8 308.107483 0.567 309.030487 0.662 309.049988 0.437 309.115112 95.896004 309.199036 0.55 310.038574 0.673 310.122955 100.0 310.189026 0.469 310.207855 0.615 324.126007 2.836 325.110321 1.675 388.12439 8.534 388.172821 0.222 END IONS BEGIN IONS TITLE=CCMSLIB00010152121 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152121 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152121 SCANS=22397 65.038788 0.747 66.046638 0.624 70.040123 0.886 77.038864 0.331 78.0467 0.276 79.054443 0.557 89.038971 1.123 90.046623 11.836 91.054466 6.245 92.049744 0.72 93.070251 0.262 95.049477 0.662 97.045074 0.334 104.049728 3.993 105.044739 0.351 105.057533 1.516 106.06543 4.024 107.073227 7.415 109.036552 0.261 109.045097 5.006 109.065071 5.399 113.040138 0.502 116.04998 1.034 117.057632 4.053 118.052895 3.32 118.065384 5.309 119.06073 4.011 120.081039 0.433 122.040382 7.105 123.024376 0.433 123.035408 0.293 123.048264 0.858 124.056114 0.916 125.040009 9.042 128.049774 0.697 129.044968 0.524 130.053024 0.382 131.060715 23.138 132.045227 0.856 132.049667 0.658 132.068512 100.0 132.087097 0.413 132.09198 0.665 132.098755 0.295 133.052887 0.376 133.07634 50.450001 133.100098 0.367 134.04039 1.384 134.060318 0.307 134.084274 1.711 135.048111 0.477 136.03273 0.303 137.029037 0.266 137.0401 7.982 138.035461 1.479 144.068329 0.249 145.049911 0.327 145.076431 46.098 146.060486 0.458 146.071716 7.49 146.083603 0.441 147.055771 1.437 148.030579 0.284 148.043488 0.414 148.087509 0.808 149.051453 2.38 149.071793 0.264 150.035431 17.785 150.059097 6.947 151.043274 3.007 151.066879 0.438 152.051041 29.146 157.064011 0.529 158.071747 2.892 159.07959 19.896999 160.043701 3.177 160.075882 0.249 160.087433 16.775 161.051514 0.816 161.095123 0.816 162.035538 1.036 164.061996 0.625 165.046555 0.692 168.046158 11.577 171.067184 1.524 172.08757 3.689 173.095657 0.436 173.519363 0.234 173.526443 0.314 175.054337 0.538 176.038574 0.549 176.062607 0.53 176.082581 1.202 177.046539 12.629 178.054413 1.663 179.062164 0.62 185.082703 0.587 187.098495 1.608 204.057693 1.337 219.068665 0.434 223.079758 0.654 237.083435 0.546 238.090988 0.325 239.098907 0.271 250.077499 0.317 251.061646 0.313 252.094131 4.083 253.077957 1.046 254.109909 1.504 264.094421 0.596 265.091492 0.799 266.085297 1.365 267.09082 0.998 268.089294 2.097 277.089508 0.545 279.105164 10.903 280.11322 0.437 281.121094 2.609 282.104675 2.349 291.105316 3.384 292.113129 0.805 293.120514 0.542 295.100464 0.955 309.115753 8.689 310.123596 4.256 END IONS BEGIN IONS TITLE=CCMSLIB00010152122 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152122 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152122 SCANS=22398 77.528008 0.226 77.533249 0.213 107.073242 0.62 131.060715 0.364 132.068695 0.647 133.076202 14.83 134.084076 0.303 137.039963 0.298 145.076279 9.367 146.071411 1.088 147.055527 0.331 150.03537 0.738 150.059036 2.139 152.050934 2.041 158.071671 1.328 159.07962 0.332 160.08728 1.882 161.095032 1.035 168.045959 2.367 172.087372 4.438 173.519501 0.219 173.528717 0.264 174.067139 0.237 176.081879 0.245 177.046341 12.118 178.05394 0.304 187.097549 0.237 204.057449 0.214 253.077301 0.276 254.10817 0.238 265.100159 0.355 266.085754 0.369 277.088776 0.974 279.10498 1.248 280.112762 0.438 281.120483 0.941 282.104523 5.554 291.105133 1.095 292.112762 2.641 295.099701 0.26 308.106873 0.567 309.030579 0.662 309.050049 0.437 309.115234 95.896004 309.199036 0.55 310.038574 0.673 310.123016 100.0 310.189026 0.469 310.207855 0.615 324.126129 2.836 325.110535 1.23 388.12381 0.876 END IONS BEGIN IONS TITLE=CCMSLIB00010152123 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152123 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152123 SCANS=22399 133.075607 1.666 145.075729 0.953 172.086548 0.466 173.521088 0.399 173.526016 0.393 177.045807 2.0 282.104767 0.544 308.108337 0.464 309.030365 0.642 309.049896 0.432 309.114929 100.0 309.199036 0.636 310.122803 39.105 324.125763 1.977 325.110138 1.947 388.124451 9.916 388.172821 0.258 END IONS BEGIN IONS TITLE=CCMSLIB00010152124 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152124 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152124 SCANS=22400 65.038788 0.747 66.046638 0.624 70.040123 0.886 77.038864 0.331 78.0467 0.276 79.054443 0.557 89.038971 1.123 90.046646 11.836 91.054489 6.245 92.049744 0.72 93.070251 0.262 95.049477 0.662 97.045074 0.334 104.049728 3.993 105.044739 0.351 105.057533 1.516 106.06543 4.024 107.073257 7.415 109.036552 0.261 109.045097 5.006 109.065094 5.399 113.040138 0.502 116.04998 1.034 117.057632 4.053 118.052895 3.32 118.065407 5.309 119.06073 4.011 120.081039 0.433 122.040398 7.105 123.024376 0.433 123.035408 0.293 123.048264 0.858 124.056114 0.916 125.040039 9.042 128.049774 0.697 129.044968 0.524 130.053024 0.382 131.060745 23.138 132.045227 0.856 132.049667 0.658 132.068542 100.0 132.087097 0.413 132.09198 0.665 132.098755 0.295 133.052887 0.376 133.07637 50.450001 133.100098 0.367 134.04039 1.384 134.060318 0.307 134.084274 1.711 135.048111 0.477 136.03273 0.303 137.029037 0.266 137.040115 7.982 138.035461 1.479 144.068329 0.249 145.049911 0.327 145.076447 46.098 146.060486 0.458 146.071732 7.49 146.083603 0.441 147.055771 1.437 148.030579 0.284 148.043488 0.414 148.087509 0.808 149.051453 2.38 149.071793 0.264 150.035446 17.785 150.059113 6.947 151.043274 3.007 151.066879 0.438 152.051071 29.146 157.064011 0.529 158.071747 2.892 159.07962 19.896999 160.043701 3.177 160.075882 0.249 160.087448 16.775 161.051514 0.816 161.095123 0.816 162.035538 1.036 164.061996 0.625 165.046555 0.692 168.046173 11.577 171.067184 1.524 172.08757 3.689 173.095657 0.436 173.519363 0.234 175.054337 0.538 176.038574 0.549 176.062607 0.53 176.082581 1.202 177.04657 12.629 178.054413 1.663 179.062164 0.62 185.082703 0.587 187.098495 1.608 204.057693 1.337 219.068665 0.434 223.079758 0.654 237.083435 0.546 238.090988 0.325 239.098907 0.271 250.077499 0.317 251.061646 0.313 252.094177 4.083 253.077957 1.046 254.109909 1.504 264.094421 0.596 265.091492 0.799 266.085297 1.365 267.09082 0.998 268.089294 2.097 277.089508 0.545 279.105194 10.903 280.11322 0.437 281.121094 2.609 282.104675 2.349 291.105286 3.384 292.113129 0.805 293.120514 0.542 295.100464 0.955 309.115723 8.689 310.123566 4.256 END IONS BEGIN IONS TITLE=CCMSLIB00010152125 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152125 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152125 SCANS=22401 77.528008 0.226 77.533249 0.213 107.073242 0.62 131.060715 0.364 132.068695 0.647 133.076233 14.83 134.084076 0.303 137.039963 0.298 145.076309 9.367 146.071411 1.088 147.055527 0.331 150.03537 0.738 150.059052 2.139 152.050934 2.041 158.071671 1.328 159.07962 0.332 160.08728 1.882 161.095032 1.035 168.045959 2.367 172.087402 4.438 173.528717 0.264 174.067139 0.237 176.081879 0.245 177.046371 12.118 178.05394 0.304 187.097549 0.237 204.057449 0.214 253.077301 0.276 254.10817 0.238 265.100159 0.355 266.085754 0.369 277.088776 0.974 279.10498 1.248 280.112762 0.438 281.120483 0.941 282.104523 5.554 291.105133 1.095 292.112762 2.641 295.099701 0.26 308.106873 0.567 309.030579 0.662 309.050049 0.437 309.115234 95.896004 309.199036 0.55 310.038574 0.673 310.123016 100.0 310.189026 0.469 310.207855 0.615 324.126129 2.836 325.110535 1.23 388.12381 0.876 END IONS BEGIN IONS TITLE=CCMSLIB00010152126 PEPMASS=388.124 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=MCE-DRUG NAME=Atuveciclib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1 INCHIAUX=ACWKGTGIJRCOOM-HHHXNRCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152126 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152126 SCANS=22402 133.075607 1.666 145.075729 0.953 172.086548 0.466 173.526016 0.393 177.045807 2.0 282.104767 0.544 308.108337 0.464 309.030365 0.642 309.049896 0.432 309.114929 100.0 309.199036 0.636 310.122803 39.105 324.125763 1.977 325.110138 1.947 388.124451 9.916 388.172821 0.258 END IONS BEGIN IONS TITLE=CCMSLIB00010152127 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152127 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152127 SCANS=22403 42.033916 1.196 50.015163 1.17 51.022991 0.848 63.022949 4.02 65.038612 0.983 74.015099 3.498 75.022964 2.155 76.030762 3.033 77.038559 0.504 78.046417 1.185 78.917786 23.548 86.015099 1.202 87.022942 5.178 88.030846 0.488 89.038582 3.775 91.054298 0.429 95.049141 1.938 98.015121 6.843 99.022942 2.576 100.030746 1.728 102.046448 2.509 105.92868 100.0 105.93264 0.969 105.936005 0.845 109.007225 1.336 110.015152 2.244 111.022957 3.73 113.038605 3.289 115.054253 3.848 116.049477 0.511 122.015152 2.795 123.022987 2.25 124.030746 0.966 125.038643 0.95 126.04644 5.031 127.054214 0.517 128.062057 3.351 132.93959 44.987 134.015137 0.839 135.02301 0.922 137.038666 2.776 138.046494 0.578 139.054291 5.291 140.04953 1.999 141.069931 1.866 145.064774 0.651 148.030807 0.741 149.03862 1.095 149.707108 0.751 149.712173 0.601 149.713989 1.3 149.716736 1.689 149.719666 0.899 149.72348 0.405 149.733185 0.414 150.046463 11.373 151.054321 1.346 152.062103 28.716 153.070023 1.831 161.038681 4.972 162.046494 4.459 163.054337 18.653 164.049606 2.241 164.062134 7.779 165.070023 39.962002 166.065292 2.669 166.077957 12.013 167.073044 1.427 167.085724 46.070999 168.057129 1.151 168.080841 0.386 169.064941 7.583 171.026382 0.825 173.038788 0.493 173.523346 1.326 173.526031 1.265 173.528549 0.914 174.046585 9.18 175.04184 1.816 175.054428 1.618 176.062241 21.392 177.05748 6.338 177.070099 3.328 178.065353 3.021 178.077942 10.943 179.060532 1.094 179.07309 1.286 179.0858 7.326 180.080978 9.71 180.094391 2.716 181.088623 4.149 181.102234 3.145 185.038788 1.057 186.046646 0.824 187.041702 0.501 187.054367 3.061 188.049652 4.281 188.062134 0.58 189.05748 1.621 189.069885 0.481 190.06546 2.625 191.060593 0.977 191.073013 2.522 192.06842 0.467 192.081055 6.61 193.064789 0.471 193.088882 3.705 194.060242 0.405 194.096756 7.426 195.026489 0.606 197.042664 1.203 201.057541 2.036 202.065521 1.118 203.073196 5.332 204.081085 11.39 205.076309 8.46 205.088898 0.849 206.084198 9.004 207.068161 0.698 207.092255 9.142 209.029648 0.487 210.037582 2.734 211.033096 1.026 211.058075 1.36 214.065201 0.454 216.081055 1.18 217.089203 1.131 218.084183 1.432 218.097244 1.474 219.092117 12.821 220.021698 0.404 220.076096 3.084 220.099884 21.506001 221.107727 61.724998 222.037506 3.76 222.09166 2.531 223.032974 0.489 224.040695 0.491 224.05304 0.89 225.061386 8.33 226.069168 0.824 229.076355 0.841 231.07933 0.418 236.053711 2.303 237.048523 0.574 237.103149 1.629 238.056381 0.487 239.064636 5.466 244.08728 0.989 245.095001 0.731 246.103317 7.787 250.0681 3.469 251.064423 1.378 252.072021 3.431 253.079605 1.322 264.060089 4.054 272.008362 2.827 277.06723 0.524 278.075348 18.705 279.08316 10.008 315.955017 1.42 316.963684 1.391 325.022644 1.492 358.002563 3.459 385.996399 10.907 404.006653 35.535999 END IONS BEGIN IONS TITLE=CCMSLIB00010152128 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152128 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152128 SCANS=22404 105.928574 100.0 105.936005 1.404 132.93956 74.728996 152.06221 7.794 153.070358 2.287 165.070114 26.504999 166.078079 15.74 167.085892 38.012001 173.523529 2.096 173.529022 1.519 178.078171 8.513 179.085831 12.169 180.080917 9.233 180.094391 4.512 181.088394 5.42 181.102234 5.224 190.065811 4.36 191.072357 1.413 192.08136 10.981 193.089096 4.164 194.096985 7.123 197.042664 1.998 202.065933 1.406 203.073242 2.372 204.081345 10.532 205.076645 5.706 206.084473 9.575 207.092255 15.186 210.037552 4.541 211.033096 1.704 211.058075 2.259 216.080902 1.48 217.089203 1.878 218.097244 2.448 219.092392 15.616 220.100128 16.017 221.108017 36.845001 222.091675 2.695 225.061386 13.836 226.069519 1.369 236.053711 3.826 237.104111 1.504 239.064636 9.079 246.103348 12.936 250.0681 5.763 251.064865 1.727 252.072021 5.699 253.079605 2.196 264.06012 6.733 272.008362 4.696 278.075836 20.714001 279.083405 16.624001 315.955017 2.359 316.963684 2.31 325.022644 2.478 358.002563 5.745 385.996399 18.118999 404.006653 59.029999 END IONS BEGIN IONS TITLE=CCMSLIB00010152129 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152129 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152129 SCANS=22405 105.928566 100.0 105.936005 1.404 132.93956 74.728996 152.062225 7.794 153.070358 2.287 165.070114 26.504999 166.078033 15.74 167.085892 38.012001 178.078308 8.513 179.085892 9.711 180.081131 9.233 180.094498 1.433 181.088394 5.42 181.102402 5.224 190.06575 4.36 191.072357 1.413 192.08139 10.981 193.089005 4.164 194.097046 7.123 197.042664 1.998 202.065933 1.406 203.073242 2.372 204.081314 10.532 205.076675 5.706 206.084442 9.575 207.092422 7.743 210.037766 4.541 211.033096 1.704 216.080902 1.48 217.089233 1.878 218.097107 1.547 219.092499 15.616 220.100189 6.742 221.108109 16.481001 222.091675 2.695 225.061447 9.212 226.070419 1.36 236.053757 3.555 237.104111 1.504 239.065125 2.835 246.103714 5.076 250.069046 2.224 251.064865 1.727 252.071976 1.873 264.06073 2.957 278.07608 7.532 315.955566 1.943 END IONS BEGIN IONS TITLE=CCMSLIB00010152130 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152130 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152130 SCANS=22406 173.523529 3.551 279.082855 8.299 358.003113 2.425 385.996246 30.694 404.006653 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152131 PEPMASS=404.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=LESINURAD [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152131 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152131 SCANS=22407 105.928596 43.248001 132.939575 100.0 152.06218 3.218 165.070114 18.267 166.078217 8.723 167.085876 26.191999 173.529022 2.088 178.077988 8.598 179.085785 16.732 180.080353 4.998 180.09436 6.204 181.088379 4.106 181.102066 7.118 190.065933 2.887 192.081284 6.789 193.089203 4.988 194.096878 4.732 204.081406 6.151 205.076584 2.924 206.084564 3.911 207.092178 20.879 210.036926 2.11 211.058075 3.106 217.089172 2.439 218.097336 3.365 219.092239 13.601 220.100098 22.021999 221.107986 50.659 225.061356 19.024 226.068634 1.882 236.05368 5.26 239.064484 12.483 246.10321 17.785999 250.067734 7.924 252.072037 7.836 253.079605 3.02 264.059845 9.258 272.008362 6.457 278.075745 28.48 279.083557 22.857 315.95459 3.244 316.963684 3.177 325.022644 3.407 358.002441 7.899 385.996948 6.584 END IONS BEGIN IONS TITLE=CCMSLIB00010152132 PEPMASS=499.982 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=MCE-DRUG NAME=1235403-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152132 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152132 SCANS=22408 44.979435 2.044 45.987274 2.727 72.998009 15.894 100.008858 100.0 100.015289 1.55 101.016632 5.694 149.712967 0.829 149.716461 2.684 149.719193 0.816 157.063461 1.304 166.005157 2.018 173.522278 1.457 173.525482 1.742 173.531494 1.014 180.020828 0.919 190.065216 2.092 192.032318 1.146 193.040207 6.329 224.050674 1.795 225.035355 0.899 232.008789 12.423 233.016403 2.434 237.059296 1.123 238.075439 5.78 239.061615 6.911 240.069427 3.995 247.020126 1.288 253.0401 3.443 254.047714 3.232 257.00473 1.645 258.011536 8.157 259.019348 13.849 265.064667 1.528 266.07251 6.67 266.977142 2.514 267.080414 2.869 272.030914 4.953 273.022797 5.878 274.030487 18.712999 275.038116 1.767 281.035767 1.148 284.014893 3.158 286.028168 0.921 292.980621 1.404 300.033661 3.464 301.041321 97.501999 301.071106 1.602 302.049316 5.656 333.030975 5.227 336.010254 21.674999 337.018005 1.218 338.025696 9.021 350.999512 1.001 499.981628 35.476002 END IONS BEGIN IONS TITLE=CCMSLIB00010152133 PEPMASS=499.982 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=MCE-DRUG NAME=1235403-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152133 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152133 SCANS=22409 44.979435 2.044 45.987274 2.727 72.998001 15.894 100.008858 100.0 100.015289 1.55 101.016617 5.694 157.063461 1.304 166.005157 2.018 173.531494 1.014 180.020828 0.919 190.065216 2.092 192.032318 1.146 193.040207 6.329 224.050674 1.795 225.035355 0.899 232.008789 12.423 233.016403 2.434 237.059296 1.123 238.075439 5.78 239.061615 6.911 240.069427 3.995 247.020126 1.288 253.0401 3.443 254.047714 3.232 257.00473 1.645 258.011536 8.157 259.019348 13.849 265.064667 1.528 266.07251 6.67 266.977142 2.514 267.080414 2.869 272.030914 4.953 273.022797 5.878 274.030487 18.712999 275.038116 1.767 281.035767 1.148 284.014893 3.158 286.028168 0.921 292.980621 1.404 300.033661 3.464 301.04129 97.501999 301.071106 1.602 302.049316 5.656 333.030975 5.227 336.010254 21.674999 337.018005 1.218 338.025696 9.021 350.999512 1.001 499.981628 35.476002 END IONS BEGIN IONS TITLE=CCMSLIB00010152134 PEPMASS=499.982 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=MCE-DRUG NAME=1235403-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152134 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152134 SCANS=22410 44.979435 2.044 45.987274 2.727 72.998001 15.894 100.008873 100.0 100.015289 1.55 101.016747 5.694 157.063461 1.304 166.005157 2.018 180.020828 0.919 190.065216 2.092 192.032318 1.146 193.040207 6.329 224.050674 1.795 225.035355 0.899 232.008789 12.423 233.016403 2.434 237.059296 1.123 238.075439 5.78 239.061615 6.911 240.069427 3.995 247.020126 1.288 253.0401 3.443 254.047714 3.232 257.00473 1.645 258.011536 8.157 259.019348 13.849 265.064667 1.528 266.07251 6.67 266.977142 2.514 267.080414 2.869 272.030914 4.953 273.022797 5.878 274.030487 18.712999 275.038116 1.767 281.035767 1.148 284.014893 3.158 286.028168 0.921 292.980621 1.404 300.033752 3.464 301.04129 97.501999 301.071106 1.602 302.049316 5.656 333.030975 5.227 338.025421 0.914 END IONS BEGIN IONS TITLE=CCMSLIB00010152135 PEPMASS=499.982 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=MCE-DRUG NAME=1235403-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152135 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152135 SCANS=22411 100.008629 4.188 101.016434 3.25 173.531494 2.857 301.041229 3.005 336.009888 17.318001 338.025299 11.407 499.981628 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152136 PEPMASS=499.982 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=MCE-DRUG NAME=1235403-62-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152136 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152136 SCANS=22412 100.008682 33.112 101.01651 17.051001 300.033325 3.322 301.041534 15.004 336.010345 77.709 337.018005 4.366 338.025879 32.341 350.999512 3.587 499.981628 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152137 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152137 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152137 SCANS=22413 40.018257 0.047 40.021793 0.169 41.026081 0.216 41.03867 0.109 42.033916 0.942 47.519287 0.092 50.015198 1.868 51.022999 43.175999 51.02557 0.052 52.018257 1.138 52.030792 0.065 53.038658 4.052 54.033882 1.835 55.017876 0.046 55.029114 0.059 55.041691 0.14 56.04953 0.08 57.013565 0.267 60.024456 0.078 60.031075 0.198 61.007313 0.075 62.015144 0.138 63.022968 0.747 64.018227 0.083 65.026077 0.047 65.038612 0.391 66.021324 0.044 66.033836 9.087 66.035873 0.097 67.029076 1.077 67.041664 0.109 67.054283 0.106 68.049507 0.544 69.044731 0.11 74.015121 0.063 75.010391 0.048 75.022957 0.484 76.018204 0.316 76.030823 0.043 77.038597 8.683 77.041191 0.092 78.031128 0.08 78.033859 30.566 78.035904 0.583 78.046432 0.372 79.041687 0.58 79.05426 2.981 80.049568 0.158 81.01355 0.101 81.033562 0.044 81.044746 1.154 82.052574 2.23 83.029213 0.286 83.060387 0.588 87.022926 0.142 88.018204 0.053 89.03862 1.141 90.03389 0.082 90.046463 0.064 91.041679 0.045 91.054298 0.878 92.049522 0.339 93.044807 0.117 93.057373 0.147 94.052628 0.096 94.065178 0.482 95.045753 0.044 95.049202 7.783 95.06041 2.731 96.038116 0.05 96.04084 0.118 96.044441 35.154999 96.047302 0.471 96.049255 0.069 96.068237 0.126 97.019615 0.076 97.063492 0.132 98.015114 0.273 98.048691 0.057 98.071342 0.156 99.010414 0.077 99.02298 0.048 100.018181 0.061 102.033875 0.212 102.046471 0.056 103.029099 0.073 103.041756 0.134 103.054276 0.092 104.037247 0.082 104.039528 0.053 104.041786 0.096 104.04409 0.213 104.047218 0.085 104.049492 100.0 104.051888 1.627 104.055664 0.24 104.058388 0.117 104.060539 0.045 104.062752 0.052 105.0448 1.12 105.05735 0.363 106.065178 2.811 107.029205 0.511 107.049194 0.049 107.060425 0.074 108.024483 0.232 108.037132 0.08 108.055702 0.241 108.068283 0.181 108.080894 0.18 109.044868 0.725 109.063583 0.073 109.076149 0.052 110.0401 0.057 110.060097 0.244 110.07135 0.062 113.038658 0.137 114.033836 0.142 114.046478 0.139 115.030304 0.048 115.041634 0.074 115.054283 1.951 116.049568 0.875 117.044838 0.069 117.057388 0.92 118.05265 0.269 118.065224 1.205 119.04921 0.063 119.060455 5.845 119.062721 0.083 119.073021 0.067 120.044456 0.189 120.055695 1.327 120.068306 0.062 121.039703 0.13 121.063484 0.141 121.07605 0.232 122.060081 4.694 122.06221 0.064 122.071304 12.423 122.07354 0.171 122.076408 0.103 123.035484 0.071 123.066551 0.28 123.079132 0.211 123.091599 0.074 124.075729 0.334 126.046387 0.103 128.049515 0.193 128.062149 0.122 129.044785 0.139 130.040131 0.176 130.065216 0.191 131.060486 0.831 131.072922 0.082 132.068314 1.016 133.044922 0.115 133.052505 0.053 133.063477 0.044 133.076126 0.456 134.040161 0.091 134.060165 0.414 134.071396 0.359 135.035461 0.14 135.047958 0.471 135.055603 0.056 135.060501 0.107 135.079239 0.054 135.09169 0.209 136.043213 0.149 136.055786 0.341 136.075729 0.192 136.086975 5.816 137.051086 0.077 138.033997 0.058 139.054321 0.171 140.04953 0.349 141.057404 0.584 142.052704 0.224 142.065216 1.908 143.060516 3.547 144.055725 0.075 144.068344 1.071 144.080887 0.167 145.063812 0.043 145.076126 1.679 146.03981 0.048 146.064529 0.079 146.071365 13.448 146.07811 0.105 146.083923 0.183 146.096481 0.214 147.047958 0.079 147.055374 0.095 147.079163 0.442 147.091736 0.163 148.074463 0.123 148.08696 0.1 149.082367 0.062 149.703384 0.083 149.710724 0.116 149.713501 0.164 149.716141 0.258 149.718964 0.073 149.724243 0.112 149.730621 0.053 150.046646 0.048 152.050171 0.088 153.045151 0.094 153.057343 0.067 154.040054 0.061 154.065445 0.191 155.060455 0.773 156.055679 0.284 156.068253 0.162 157.06369 0.188 157.07608 0.293 158.071442 1.166 158.083954 0.214 159.079285 1.155 159.091797 0.28 160.055923 0.266 160.074554 0.156 160.07692 0.158 160.079163 0.481 160.087021 84.081001 160.093964 0.784 160.097168 0.236 160.101746 0.112 161.051117 0.098 161.063629 0.755 161.070999 0.048 161.082336 0.122 161.107452 0.067 162.046143 0.048 162.05899 0.126 162.071518 0.274 162.090088 0.257 162.102554 0.149 163.066711 2.917 163.097961 1.094 164.049591 0.093 166.05275 0.139 166.065353 0.228 167.060623 0.162 167.073242 0.333 168.055969 0.064 168.06842 1.585 168.080963 0.08 169.063217 0.046 169.076263 1.579 170.071518 0.48 170.084137 0.163 171.066589 0.048 171.0793 0.098 171.091888 0.419 172.087189 0.974 172.099716 0.092 173.082428 0.043 173.095001 0.659 173.516846 0.146 173.520142 0.174 173.523697 0.217 173.52626 0.193 173.534286 0.114 174.077759 0.045 174.102783 0.116 175.054352 0.048 175.098099 0.1 176.082108 0.062 176.105896 0.062 178.066528 0.048 181.063919 0.053 181.076355 0.068 182.071594 0.222 183.079498 0.102 183.091995 0.273 184.074677 0.247 184.087128 0.366 185.082474 1.659 185.09491 0.066 185.10762 1.075 186.090179 0.33 186.102783 0.811 187.098053 0.156 187.110596 0.049 188.082092 0.127 188.093231 0.183 188.118408 2.309 190.06456 0.103 190.06752 0.322 190.069565 0.212 190.077637 42.125 190.08577 0.17 190.08783 0.281 190.090591 0.123 190.093384 0.062 190.108948 0.137 193.07637 0.062 194.071442 0.059 194.084274 0.121 195.091904 0.453 196.087189 2.023 197.082504 0.075 197.094986 1.59 197.10762 0.057 198.090027 0.063 198.102783 0.208 199.098083 0.584 200.093338 0.14 200.106033 0.102 200.118332 0.049 202.109009 0.28 203.116776 2.271 207.091812 0.052 208.087402 0.064 209.082443 0.07 209.094971 0.059 210.102921 0.326 211.098114 0.17 211.110718 0.106 212.105942 0.127 212.118561 0.736 213.1138 0.294 215.129303 0.059 216.113678 0.218 216.12471 10.495 220.087143 0.05 221.08255 0.085 222.090271 0.058 222.102905 0.097 223.098175 0.243 224.093475 0.169 224.118637 0.319 225.101364 0.26 225.113693 0.05 225.126389 0.114 226.10936 0.071 227.116913 0.803 227.129425 0.118 238.109039 0.244 239.116898 0.194 240.08551 0.046 240.097931 0.071 240.102127 0.089 240.105911 0.231 240.11026 0.51 240.113098 0.369 240.124619 81.157997 240.136078 0.38 240.139053 0.551 240.143127 0.079 240.148819 0.419 241.126892 0.044 241.132538 0.121 241.145859 0.045 242.140152 0.104 251.129333 0.299 252.124664 0.269 253.132462 1.902 254.140213 0.072 266.103821 0.098 266.140411 1.374 267.135559 0.057 268.11969 0.452 268.122986 0.098 268.139343 0.146 268.142853 0.176 268.149292 0.303 268.156006 23.958 269.163666 0.09 270.171417 0.096 278.140106 0.074 295.14325 0.076 295.167145 0.594 296.131805 0.076 296.1427 0.106 296.151031 10.47 313.177399 0.188 502.246338 0.116 534.274597 1.411 END IONS BEGIN IONS TITLE=CCMSLIB00010152138 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152138 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152138 SCANS=22414 96.044434 1.573 104.049507 6.724 115.054291 1.406 122.060051 7.667 122.07093 1.394 142.06517 5.236 161.063446 1.163 162.07164 0.95 163.066635 6.874 173.516846 1.475 173.520142 1.762 173.523117 1.932 173.526596 1.953 173.534286 1.147 190.077637 100.0 203.116501 0.983 216.124802 4.518 240.124741 24.122 266.140869 1.932 268.122986 0.992 268.156006 30.469 296.151093 9.488 313.177399 1.9 502.246338 1.171 534.274597 14.253 END IONS BEGIN IONS TITLE=CCMSLIB00010152139 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152139 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152139 SCANS=22415 96.044434 1.573 104.049507 6.724 115.054291 1.406 122.060051 7.667 122.07093 1.394 142.06517 5.236 161.063446 1.163 162.07164 0.95 163.066635 6.874 173.516861 1.475 173.522339 1.119 190.077652 100.0 203.116501 0.983 216.124847 4.518 240.124741 24.122 266.140869 1.932 268.122986 0.992 268.156006 22.315001 296.15152 1.49 END IONS BEGIN IONS TITLE=CCMSLIB00010152140 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152140 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152140 SCANS=22416 173.52356 13.557 173.526596 13.704 190.077621 7.058 296.151184 10.844 502.246338 8.214 534.274597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152141 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152141 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152141 SCANS=22417 173.51683 1.155 173.520142 1.945 173.534286 1.266 190.077621 100.0 216.124725 2.727 240.124725 18.127001 268.156006 33.637001 296.151031 10.475 313.177399 2.098 END IONS BEGIN IONS TITLE=CCMSLIB00010152142 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152142 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152142 SCANS=22418 104.049606 7.081 115.05452 1.844 122.060158 5.916 142.065353 5.575 163.066696 5.243 173.522339 1.769 190.077713 100.0 216.125076 3.728 240.124725 25.610001 266.141296 1.701 268.156006 22.150999 END IONS BEGIN IONS TITLE=CCMSLIB00010152143 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152143 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152143 SCANS=22419 173.526596 13.704 190.078064 7.024 296.151184 10.844 502.246338 8.214 534.274292 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152144 PEPMASS=534.274 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=MCE-DRUG NAME=Pralsetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1 INCHI=InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 INCHIAUX=GBLBJPZSROAGMF-SIYOEGHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152144 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152144 SCANS=22420 173.51683 1.758 173.534286 1.927 190.077698 100.0 216.124695 3.484 240.124939 22.785 268.156158 46.280998 296.151093 13.7 313.177246 2.931 END IONS BEGIN IONS TITLE=CCMSLIB00010152145 PEPMASS=225.069 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=MCE-DRUG NAME=S 18986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S1(=O)N[C@H]2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1 INCHIAUX=MNTIJYGEITVWHU-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152145 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152145 SCANS=22421 40.987312 1.111 41.038612 1.712 44.979401 11.888 50.015163 0.362 51.022984 2.379 53.038612 0.493 56.04937 0.866 58.997807 0.316 61.010658 1.438 62.015175 0.183 63.022949 3.532 65.038582 9.671 66.033798 0.373 67.041641 0.775 68.952103 0.261 68.979332 1.796 68.982109 0.663 70.064911 0.483 70.99781 0.497 74.015114 0.553 75.022934 0.58 76.030815 0.49 77.038559 7.2 78.046432 0.444 79.021118 1.005 81.987167 0.504 85.96711 0.617 86.992668 0.455 87.022942 0.418 87.982719 0.363 89.038582 5.149 90.04641 0.531 91.054207 9.482 95.049088 6.577 98.015106 0.228 100.030838 0.191 101.998299 0.331 102.033768 0.246 102.046387 0.36 103.054169 0.999 103.977676 1.142 104.049416 4.988 105.044624 0.981 108.002815 4.056 109.010651 17.503 115.054222 22.591 115.056282 0.345 116.0495 0.58 116.062065 2.882 117.057312 1.926 117.069885 21.743999 117.071968 0.295 118.065086 0.373 119.001144 4.336 119.049034 0.224 121.010643 2.078 121.988159 0.738 126.046417 2.563 127.054192 1.945 128.049469 0.869 128.061874 0.682 129.044708 0.268 129.057297 0.449 130.064957 0.271 134.018433 0.271 135.026337 0.643 136.021729 0.887 137.011719 6.694 142.065201 1.274 143.073013 13.946 144.074066 0.635 144.080841 100.0 144.087585 0.585 145.064804 5.186 146.060242 0.454 146.996048 4.436 147.026443 0.244 148.021591 28.815001 148.028549 0.207 149.029465 0.382 149.716003 1.851 155.022293 0.869 155.060379 1.995 157.052109 0.671 162.037292 37.652 165.00676 6.431 173.523743 0.375 183.017334 1.952 190.032303 1.934 208.042908 0.703 225.069595 36.765999 END IONS BEGIN IONS TITLE=CCMSLIB00010152146 PEPMASS=225.069 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=MCE-DRUG NAME=S 18986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S1(=O)N[C@H]2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1 INCHIAUX=MNTIJYGEITVWHU-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152146 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152146 SCANS=22422 41.03849 1.629 44.979218 2.215 56.04937 2.354 61.010609 1.587 65.0383 1.197 70.064911 1.313 77.038544 1.037 79.020988 1.274 91.054054 10.628 95.048904 7.245 103.054115 2.579 104.049347 13.566 105.044479 1.704 109.010559 9.265 115.054092 23.951 116.061935 1.978 117.057243 2.204 117.069817 23.337 118.064903 1.015 119.001175 1.895 121.988167 1.532 127.054115 4.186 128.049454 2.076 128.061737 1.856 129.057236 1.201 136.021973 1.336 137.011734 13.37 142.06517 1.33 143.072998 24.863001 144.080887 91.278 145.064804 11.678 146.060364 1.094 146.996216 2.979 148.021606 26.782 149.715729 5.035 155.022293 2.363 155.060379 5.426 157.052109 1.824 162.037384 29.479 165.006851 17.242001 183.017334 5.31 190.032303 5.26 208.042908 1.912 225.069595 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152147 PEPMASS=225.069 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=MCE-DRUG NAME=S 18986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S1(=O)N[C@H]2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1 INCHIAUX=MNTIJYGEITVWHU-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152147 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152147 SCANS=22423 41.03849 6.553 44.979218 8.909 56.04937 9.47 61.010441 5.49 65.0383 4.814 70.064911 5.282 77.038544 4.17 79.020988 5.125 91.054054 42.744999 95.048904 29.141001 103.054115 10.372 104.049294 54.563999 105.044479 6.853 109.010506 37.263 115.054092 96.333 116.061935 7.955 117.057243 8.867 117.069725 93.863998 118.064903 4.082 119.001091 7.622 121.988167 6.16 127.054115 16.834999 128.049454 8.35 128.061737 7.464 129.057236 4.832 136.021973 5.373 137.011673 53.773998 142.06517 5.349 143.072952 100.0 144.080811 63.970001 145.064789 46.971001 146.060364 4.4 148.02153 25.958 155.022247 9.504 155.060364 21.823 162.037277 12.428 END IONS BEGIN IONS TITLE=CCMSLIB00010152148 PEPMASS=225.069 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=MCE-DRUG NAME=S 18986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S1(=O)N[C@H]2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1 INCHIAUX=MNTIJYGEITVWHU-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152148 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152148 SCANS=22424 61.010754 1.739 104.049522 4.679 109.011002 1.306 115.054085 1.772 117.069962 14.197 119.001274 1.868 137.011826 9.351 143.073196 6.297 144.080933 100.0 145.06488 3.295 146.996216 3.264 148.021667 29.341 155.022446 1.658 155.06044 2.353 157.052109 1.999 162.037399 32.296001 165.006927 14.812 190.032318 4.298 225.069733 37.946999 END IONS BEGIN IONS TITLE=CCMSLIB00010152149 PEPMASS=225.069 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=MCE-DRUG NAME=S 18986 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S1(=O)N[C@H]2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1 INCHIAUX=MNTIJYGEITVWHU-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152149 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152149 SCANS=22425 117.069931 1.611 143.073044 1.092 144.080841 43.051998 148.021545 17.221001 149.715729 5.035 155.022232 1.388 162.037384 19.472 165.00679 17.242001 183.017334 5.31 190.032303 5.26 208.042908 1.912 225.06955 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152150 PEPMASS=384.168 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=MCE-DRUG NAME=Tyk2-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3nccc3c(-c3cn([C@]4(CC#N)C[C@@H](C#N)C4)nc3)n2)cn1 INCHI=InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- INCHIAUX=XPLZTJWZDBFWDE-OYOVHJISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152150 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152150 SCANS=22426 42.033955 1.809 42.683903 0.803 42.686241 1.118 51.022987 1.775 52.018215 0.476 54.033867 0.376 56.049572 0.644 63.022934 0.802 64.018196 0.56 65.038597 1.936 66.033844 6.762 67.02906 0.332 69.044769 0.344 76.018181 0.727 77.03862 0.492 78.033836 1.33 79.029091 0.319 80.049461 8.293 81.044594 0.82 89.038605 1.107 90.033829 1.578 91.02906 0.476 92.036972 0.266 92.049477 2.037 93.044754 1.516 94.039993 1.175 95.049202 0.555 95.060455 0.616 102.033989 0.216 103.029083 1.454 104.036919 0.37 104.049583 0.646 105.044762 3.312 106.040047 0.25 106.052559 1.061 107.047729 0.263 108.055702 0.37 114.034096 0.227 116.049507 1.257 117.044739 1.88 118.039986 0.895 118.052582 0.528 119.047798 0.471 119.060387 5.376 120.055672 0.967 121.039642 0.391 129.044785 0.848 130.040024 1.892 131.048065 1.219 131.060501 0.385 132.043152 0.227 132.055771 1.625 133.075974 4.082 134.060196 0.381 135.055359 0.817 136.050568 0.397 140.04953 0.269 142.040161 0.307 142.052643 0.749 143.047928 0.349 143.060455 2.137 144.055695 3.572 145.050903 1.095 146.07132 0.797 147.066772 0.241 149.706558 0.332 149.711426 0.461 149.714081 1.14 149.716858 1.405 149.72261 0.435 149.728973 0.25 154.040024 0.346 155.035278 0.449 155.060364 0.442 156.055756 0.763 157.05098 0.677 157.063416 0.328 157.076172 0.36 158.058853 1.701 158.071335 0.624 159.066574 0.477 162.06636 0.243 168.055801 0.798 168.068268 0.465 169.051086 0.561 169.063675 1.138 170.059036 0.825 170.071442 2.101 171.066696 13.754 172.074615 0.314 173.08252 1.039 173.51886 0.649 173.52272 0.759 173.525909 0.768 173.529449 0.464 175.061447 0.232 180.055725 0.337 181.051041 0.817 182.058884 0.483 182.071411 0.244 183.054016 0.307 183.066681 1.01 183.079453 0.319 184.061905 1.436 184.087296 1.427 185.082428 2.019 194.071503 0.839 195.066772 2.766 196.061905 2.297 196.074417 0.783 197.069778 1.677 197.082306 0.653 197.084564 0.491 198.077606 32.776001 199.085495 0.501 205.05127 0.264 207.054413 0.236 207.066513 0.249 208.061996 0.5 209.082245 0.287 210.077957 0.825 211.08551 0.245 211.098114 1.866 212.09343 4.604 222.077927 1.884 223.073059 1.96 223.085449 1.229 224.080933 1.793 224.093491 0.45 225.088638 15.332 235.072845 0.491 236.093018 0.882 237.088867 1.621 238.097031 1.258 238.108932 0.268 239.104263 5.269 249.08873 1.3 250.084015 5.059 251.091766 8.276 263.104462 1.743 265.107178 1.231 266.098511 0.515 266.115143 100.0 266.128143 0.283 266.131927 0.676 290.116241 0.915 291.123383 0.563 304.13092 0.818 331.141754 13.746 343.141876 0.484 384.16806 53.678001 END IONS BEGIN IONS TITLE=CCMSLIB00010152151 PEPMASS=384.168 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=MCE-DRUG NAME=Tyk2-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3nccc3c(-c3cn([C@]4(CC#N)C[C@@H](C#N)C4)nc3)n2)cn1 INCHI=InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- INCHIAUX=XPLZTJWZDBFWDE-OYOVHJISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152151 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152151 SCANS=22427 42.033997 1.168 42.683903 1.08 42.686241 1.505 56.049564 0.866 65.038742 0.724 66.033867 9.101 80.049461 11.16 81.044373 0.8 92.049507 2.439 95.060547 0.642 105.044838 0.96 119.060394 7.236 131.048721 0.621 132.055923 1.373 133.075974 5.494 143.060425 0.81 144.05574 0.759 146.071335 1.073 156.055893 0.64 158.059021 0.874 170.071548 1.928 171.066757 4.939 173.082611 1.398 173.51886 0.873 173.526489 1.034 173.529449 0.625 184.08757 1.337 185.082611 1.414 194.071548 1.13 195.067215 1.408 196.074432 1.054 197.084564 0.661 198.077805 37.061001 199.085632 0.675 210.078247 1.11 211.098206 1.673 212.093536 6.197 222.07814 2.535 223.085358 1.654 224.081421 2.324 225.088882 19.427999 236.093018 1.187 237.089127 2.182 238.097504 1.693 239.104355 7.091 249.088928 1.75 250.084381 4.648 251.09201 10.184 263.104462 2.345 265.107208 1.657 266.115326 100.0 290.116241 1.231 291.123383 0.757 304.13092 1.101 331.141937 18.499001 343.141876 0.651 384.16806 72.240997 END IONS BEGIN IONS TITLE=CCMSLIB00010152152 PEPMASS=384.168 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=MCE-DRUG NAME=Tyk2-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3nccc3c(-c3cn([C@]4(CC#N)C[C@@H](C#N)C4)nc3)n2)cn1 INCHI=InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- INCHIAUX=XPLZTJWZDBFWDE-OYOVHJISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152152 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152152 SCANS=22428 42.033997 2.318 56.049564 1.721 65.038742 1.438 66.033913 18.073 80.049538 22.163 81.044373 1.59 92.049522 4.843 95.060547 1.275 105.044838 1.905 119.060562 8.451 131.048721 1.232 132.055923 2.726 133.076004 2.576 143.060425 1.609 144.05574 1.508 146.071335 2.131 156.055893 1.271 158.059021 1.735 170.071548 3.829 171.066818 9.809 173.082642 2.777 173.526489 2.052 184.08757 2.654 185.082611 2.808 194.071548 2.243 195.067215 2.796 196.074432 2.094 197.084564 1.313 198.07785 73.596001 199.085632 1.34 210.078247 2.205 211.098206 3.323 212.093597 12.306 222.078186 5.035 223.085358 3.284 224.081421 4.615 225.088928 38.581001 236.093018 2.356 237.089127 4.333 238.097488 3.361 239.104355 14.081 249.088959 3.475 250.084335 9.23 251.092026 20.224001 263.104462 4.658 265.106628 1.304 266.115387 100.0 290.116211 2.206 291.122986 1.368 304.130798 1.558 331.141968 9.74 END IONS BEGIN IONS TITLE=CCMSLIB00010152153 PEPMASS=384.168 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=MCE-DRUG NAME=Tyk2-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3nccc3c(-c3cn([C@]4(CC#N)C[C@@H](C#N)C4)nc3)n2)cn1 INCHI=InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- INCHIAUX=XPLZTJWZDBFWDE-OYOVHJISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152153 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152153 SCANS=22429 42.683903 1.496 42.686241 2.083 173.51886 1.209 266.114929 6.478 331.140411 0.971 384.167999 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152154 PEPMASS=384.168 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=MCE-DRUG NAME=Tyk2-IN-8 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cn3nccc3c(-c3cn([C@]4(CC#N)C[C@@H](C#N)C4)nc3)n2)cn1 INCHI=InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- INCHIAUX=XPLZTJWZDBFWDE-OYOVHJISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152154 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152154 SCANS=22430 66.033714 2.939 80.049332 6.087 92.049461 0.966 119.060295 7.236 133.075974 5.494 171.066223 0.638 173.082581 0.894 173.529449 0.625 198.077606 7.124 212.093338 1.637 222.077927 0.59 225.088791 9.457 238.097519 1.291 239.104355 4.697 249.088852 0.939 250.084641 0.784 251.09198 3.578 263.104492 0.659 265.107452 1.657 266.115326 100.0 290.116272 1.231 291.123718 0.757 304.131012 1.101 331.141968 18.499001 343.141876 0.651 384.16861 8.333 END IONS BEGIN IONS TITLE=CCMSLIB00010152155 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152155 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152155 SCANS=22431 42.033791 2.011 45.029171 0.376 51.022991 4.323 53.038654 0.224 54.033848 1.141 55.054131 2.381 56.049374 1.052 57.069939 0.186 65.038574 0.298 67.054222 0.183 69.069832 0.78 77.038574 2.867 79.054146 0.3 83.085495 0.373 84.080528 100.0 84.086288 2.161 84.089455 1.521 84.092194 1.014 84.095963 0.448 91.054192 0.747 93.069923 0.528 95.049156 2.333 97.052231 0.158 103.054222 0.585 105.033516 1.058 105.044762 0.342 106.06517 0.209 107.049171 0.23 119.049187 0.256 121.064819 0.738 123.044083 2.377 131.049164 0.33 132.080826 0.159 134.06015 0.404 135.044067 0.252 149.059738 12.011 149.704285 0.263 149.711624 0.429 149.714218 0.661 149.716919 0.894 149.725281 0.327 152.143494 0.211 163.075516 1.012 173.516891 0.338 173.520477 0.471 173.522385 0.515 173.524902 0.581 173.528961 0.469 175.075577 1.48 180.138428 0.756 190.086334 1.438 191.070404 3.046 316.191589 2.199 318.206757 0.555 334.201508 1.01 405.275543 15.827 END IONS BEGIN IONS TITLE=CCMSLIB00010152156 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152156 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152156 SCANS=22432 42.033791 2.011 45.029171 0.376 55.0541 2.381 56.049374 1.052 84.080528 100.0 84.086288 2.161 84.089455 1.521 84.092194 1.014 84.095963 0.448 91.053978 0.346 149.059692 3.631 163.075592 1.012 173.516891 0.338 173.520477 0.471 173.523254 0.475 173.525345 0.575 173.528961 0.469 175.075607 0.878 180.138504 0.483 190.086243 0.369 191.070496 1.196 316.191589 2.199 318.206573 0.555 334.201508 1.01 405.275543 15.827 END IONS BEGIN IONS TITLE=CCMSLIB00010152157 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152157 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152157 SCANS=22433 42.033791 2.229 55.0541 2.639 56.049374 1.166 84.080551 100.0 84.086288 2.395 84.089516 1.604 84.092186 1.014 84.095963 0.496 91.053978 0.384 149.059753 3.487 163.075592 1.122 173.520477 0.522 173.528046 0.52 175.075607 0.973 190.086243 0.409 191.070572 1.318 END IONS BEGIN IONS TITLE=CCMSLIB00010152158 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152158 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152158 SCANS=22434 55.054108 0.456 84.080582 100.0 84.086235 1.99 84.089561 1.343 84.092216 1.014 149.059723 3.631 173.516891 0.338 173.525345 0.575 180.138504 0.483 191.070404 1.196 316.191986 2.199 318.207153 0.555 405.276825 1.384 END IONS BEGIN IONS TITLE=CCMSLIB00010152159 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152159 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152159 SCANS=22435 45.029171 0.565 84.080406 100.0 84.086349 3.163 84.089317 2.282 84.092178 1.184 149.059525 1.999 173.523254 0.713 173.529999 0.62 316.191101 2.735 318.205841 0.63 334.201508 1.516 405.275421 23.740999 END IONS BEGIN IONS TITLE=CCMSLIB00010152160 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152160 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152160 SCANS=22436 42.033783 2.229 55.0541 2.639 56.049377 1.166 84.080551 100.0 84.086349 2.395 84.089424 1.604 84.092186 1.014 84.095963 0.496 91.053978 0.384 149.059769 3.487 163.075623 1.122 173.520477 0.522 175.075638 0.973 191.070587 1.318 END IONS BEGIN IONS TITLE=CCMSLIB00010152161 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152161 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152161 SCANS=22437 55.054108 0.456 84.080589 100.0 84.086235 1.99 84.089584 1.343 84.092201 1.014 149.059723 3.631 173.525345 0.575 180.138504 0.483 191.070312 1.196 316.191925 2.199 318.207153 0.555 405.276703 1.384 END IONS BEGIN IONS TITLE=CCMSLIB00010152162 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ELIGLUSTAT [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 INCHIAUX=FJZZPCZKBUKGGU-AUSIDOKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152162 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152162 SCANS=22438 45.029171 0.565 84.080345 100.0 84.086388 3.163 84.089317 2.282 84.092178 1.184 149.059372 1.999 173.523254 0.713 316.190704 2.735 318.205841 0.63 334.201508 1.516 405.275238 23.740999 END IONS BEGIN IONS TITLE=CCMSLIB00010152163 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152163 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152163 SCANS=22439 40.265953 0.017 41.026093 0.046 41.038681 0.208 42.033924 0.686 42.387119 0.032 43.017941 0.015 43.041744 0.039 43.054321 0.102 44.021374 0.041 44.049564 0.869 47.250935 0.309 47.253654 0.242 48.024494 0.02 48.269939 0.152 50.01519 1.639 51.020435 0.019 51.023003 20.165001 51.025352 0.05 52.030819 0.399 53.002281 1.331 53.038677 2.814 54.033928 0.148 55.017914 0.168 55.041702 0.042 55.054291 0.507 56.013199 2.34 56.049526 3.493 56.05241 0.042 57.013569 0.249 57.044804 0.03 57.057335 0.025 57.069977 0.026 58.065151 0.12 59.02919 0.464 61.007423 0.028 62.015141 0.326 63.02298 0.661 65.038643 0.247 66.046455 0.125 67.04171 0.043 67.05426 2.422 68.0495 0.047 68.997307 0.018 69.013535 1.0 69.044739 0.197 70.06514 3.348 70.067711 0.027 71.029205 0.632 71.060387 0.784 73.008217 0.038 74.015129 4.744 74.017532 0.056 75.011086 0.019 75.014053 0.016 75.016907 0.025 75.019005 0.014 75.022942 42.751999 75.025398 0.532 75.027672 0.053 75.031143 0.025 75.035469 0.022 76.030785 1.474 77.028053 0.019 77.030579 0.035 77.034859 0.073 77.038605 52.110001 77.040848 0.899 77.043045 0.126 77.045959 0.067 77.048058 0.028 77.050148 0.021 78.033875 0.021 78.042038 0.034 79.017906 0.165 80.049522 0.143 81.013535 0.084 81.033585 0.157 81.057365 0.025 82.021339 0.264 82.028816 0.04 82.065163 0.324 83.02916 6.27 83.03138 0.099 83.060387 3.74 83.062653 0.064 84.037033 0.136 84.06823 5.314 84.070633 0.07 84.074783 0.045 84.080811 5.576 84.086342 0.091 84.089729 0.06 84.092644 0.04 85.044884 0.047 86.015099 0.024 87.022964 0.11 88.018242 0.016 88.030746 0.287 89.038589 1.312 90.034019 0.015 90.046471 0.064 91.041817 0.016 91.054298 0.1 92.049545 0.023 93.013588 0.025 93.033577 1.733 94.021538 0.019 94.041389 0.062 95.029243 8.075 95.032158 0.088 95.038261 0.02 95.040459 0.015 95.042625 0.018 95.045265 0.124 95.049202 29.785 95.052109 0.402 95.054855 0.066 95.056908 0.024 95.059166 0.035 96.037102 0.303 96.044502 0.032 96.052765 0.015 97.044914 0.3 97.053444 0.054 97.076073 0.038 98.015182 0.041 98.083923 0.051 99.010437 0.033 99.023773 0.08 99.091721 11.728 99.094673 0.118 99.098038 0.058 99.106514 0.031 100.018242 0.056 101.038689 0.099 101.107361 1.215 102.042542 0.024 102.046501 6.696 102.049576 0.064 102.051636 0.025 103.043312 0.018 103.046745 0.026 103.05014 0.147 103.054291 32.762001 103.057465 0.342 103.059608 0.115 103.062599 0.035 103.065849 0.021 104.049599 0.066 104.057777 0.022 105.033455 0.026 105.04483 4.462 105.048203 0.059 105.069939 0.177 106.042137 0.021 107.024895 0.04 107.02919 7.839 107.032486 0.093 107.034698 0.04 107.048882 0.031 108.032669 0.029 108.034882 0.016 108.037018 6.02 108.041359 0.058 109.032883 0.014 109.036774 0.016 109.040413 0.092 109.042419 0.063 109.044846 18.792999 109.048218 0.193 109.050774 0.084 109.053497 0.022 110.040169 0.267 110.052773 1.895 110.054962 0.017 110.060143 0.731 111.044159 0.236 111.047966 1.627 112.055779 0.12 113.031204 0.02 113.034706 0.117 113.039795 25.841999 113.042961 0.24 113.046341 0.075 113.048248 0.016 113.051178 0.022 113.053787 0.021 114.033875 0.091 114.04641 0.152 115.041664 0.187 115.04406 0.048 115.054245 0.071 116.049545 0.314 117.057449 0.347 117.070206 0.046 118.065262 0.64 119.049255 0.103 120.037033 0.025 121.032494 0.033 121.039757 0.039 121.044899 0.079 122.017067 0.015 122.021797 0.02 122.025871 0.018 122.028008 0.029 122.030403 0.025 122.034912 0.24 122.040138 35.658001 122.044159 0.246 122.046799 0.087 122.048958 0.055 122.051567 0.03 122.056366 0.022 122.059998 0.018 123.030014 0.062 123.035385 15.542 123.03759 0.193 123.040649 0.109 123.043602 0.028 123.057922 0.017 123.060524 1.022 124.032425 0.113 124.055824 1.785 126.033783 0.043 126.047035 0.017 127.054413 0.016 128.049622 0.239 128.062134 0.21 129.044876 0.128 129.057526 0.021 129.069992 0.324 130.041855 0.029 130.065323 1.802 130.944641 0.027 131.010559 0.014 131.019501 0.081 131.026108 0.288 131.031082 0.268 131.034912 0.061 131.03833 0.043 131.042068 0.215 131.049225 100.0 131.051575 0.126 131.053741 0.798 131.057938 0.462 131.065063 0.07 131.067429 0.265 131.072357 0.288 131.076309 0.015 131.0793 0.118 131.083023 0.027 131.085617 0.066 131.089493 0.019 131.092285 0.04 131.098862 0.019 131.132965 0.017 131.137741 0.016 131.152313 0.023 131.155579 0.018 132.03717 0.02 132.052658 0.094 132.057007 0.027 133.044876 2.323 133.051987 0.059 134.040146 0.202 134.052689 0.649 134.060165 0.35 135.038406 0.023 135.041916 0.136 135.047974 16.969999 135.050415 0.113 135.053696 0.145 135.055817 0.063 135.060287 0.051 136.021622 0.071 136.028702 0.015 136.039261 0.018 136.045334 0.04 136.049591 0.257 136.055801 32.493999 136.058319 0.316 136.06134 0.254 136.064224 0.116 136.067169 0.033 136.070816 0.022 136.954834 0.018 137.024628 0.042 137.057953 0.044 137.063705 6.277 137.06604 0.026 137.069931 0.036 138.035187 0.345 138.07132 0.051 139.054306 0.024 140.026871 0.026 140.049515 0.305 141.014816 0.092 141.057358 0.082 142.065323 0.027 143.073044 0.02 144.037064 0.06 144.044373 0.019 144.055817 0.022 145.064941 0.059 146.040192 0.162 146.05278 0.041 146.060165 0.041 147.035355 0.059 147.048019 0.026 147.060638 0.06 148.055862 2.531 148.068283 0.024 149.063766 0.316 149.076233 0.118 149.707657 0.033 149.713715 0.046 149.715973 0.069 149.722321 0.034 149.729706 0.021 150.035217 0.534 150.046234 0.015 150.05687 0.045 150.060928 0.042 150.064453 0.188 150.071487 36.032001 150.078644 0.316 150.082077 0.185 150.084915 0.053 150.088821 0.023 150.093826 0.051 150.099579 0.062 151.055557 0.019 151.066742 0.022 151.07489 0.031 151.0793 0.014 154.040115 0.053 154.065262 0.216 155.060486 0.026 155.07309 0.033 156.080933 0.426 158.040146 0.019 159.048004 0.037 159.060623 0.226 160.055817 0.517 160.068268 0.023 161.055557 0.042 161.063583 6.779 161.071487 0.042 162.07164 0.054 163.079346 0.02 164.050873 0.941 164.087387 0.246 165.046158 0.382 167.062454 0.07 173.063919 0.016 173.517365 0.039 173.523865 0.062 173.525497 0.059 173.529709 0.046 174.071732 0.567 175.079483 0.212 176.0513 0.056 176.062469 0.055 176.072662 0.028 176.075516 0.059 176.078186 0.12 176.08728 20.535 176.096298 0.148 176.098923 0.035 177.058762 0.042 177.070221 0.019 178.066574 0.016 178.103104 0.127 179.062088 1.73 181.04483 0.014 183.060791 0.027 190.06662 0.031 192.069946 0.016 192.082352 0.911 192.945145 0.028 192.999969 0.029 193.012329 0.05 193.023956 0.1 193.035721 0.321 193.045624 0.215 193.054916 0.069 193.061737 0.541 193.063919 0.125 193.067123 0.343 193.069016 0.368 193.077499 61.641998 193.085617 0.141 193.087921 0.459 193.090729 0.159 193.093689 0.062 193.097061 0.084 193.102692 0.034 193.110611 0.283 193.118927 0.302 193.131485 0.122 193.142914 0.078 193.157913 0.014 194.080994 0.061 195.129822 0.086 204.081802 0.041 214.102859 0.067 214.123398 0.166 216.138123 0.048 221.109207 6.523 231.149826 0.057 242.099625 0.036 274.104065 0.054 325.171326 2.224 327.187073 0.052 425.135254 0.097 425.165649 0.07 425.271301 14.663 425.406219 0.096 425.44458 0.034 426.274078 0.04 END IONS BEGIN IONS TITLE=CCMSLIB00010152164 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152164 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152164 SCANS=22440 42.033897 0.163 44.049545 0.741 47.250935 0.646 47.253654 0.506 48.267792 0.18 48.270576 0.242 51.023232 0.111 53.038662 0.087 55.054234 1.058 56.013763 0.061 56.049496 4.088 56.052715 0.088 58.065132 0.251 67.054199 1.087 70.065102 1.243 71.060333 0.443 77.03907 0.238 82.065147 0.676 83.060234 0.117 84.068298 1.253 84.074783 0.094 84.080811 11.644 84.086342 0.191 84.089729 0.125 84.092644 0.083 91.054214 0.104 95.029961 0.089 95.049088 0.88 99.091705 11.844 99.098183 0.121 99.106514 0.064 101.107361 2.536 102.046654 0.143 103.05423 2.594 105.04464 0.149 105.069939 0.371 107.048882 0.064 109.045105 0.08 110.060143 1.098 111.047913 0.073 112.055771 0.25 113.039749 0.115 117.070206 0.096 122.040092 7.584 122.049026 0.116 123.035294 0.07 123.060402 0.097 124.05584 1.014 130.065369 0.094 131.019501 0.17 131.026138 0.601 131.030945 0.56 131.049255 89.207001 131.058563 0.964 131.067291 0.554 131.072449 0.602 131.0793 0.247 131.085617 0.138 131.092285 0.083 132.052765 0.09 135.048141 0.794 136.021713 0.148 136.05661 0.62 137.024628 0.087 137.063736 0.886 138.035309 0.555 138.071259 0.106 141.014816 0.191 148.055984 0.993 149.713196 0.096 150.035217 1.116 150.057831 0.08 150.071518 18.671 150.08194 0.387 150.093826 0.107 150.099579 0.129 161.063889 0.309 164.05098 0.509 164.087585 0.253 165.046234 0.29 167.062454 0.147 173.517365 0.082 173.52298 0.129 173.525131 0.123 173.529709 0.096 174.072388 0.132 176.051712 0.065 176.087524 8.84 178.103195 0.264 179.062088 3.613 192.08252 1.196 193.000122 0.06 193.012329 0.105 193.023956 0.21 193.035721 0.67 193.045547 0.448 193.061829 1.13 193.077637 100.0 193.110458 0.592 193.118927 0.63 193.131485 0.254 193.142914 0.164 194.081284 0.111 195.129822 0.179 204.081802 0.086 214.102859 0.141 214.123398 0.347 216.138123 0.1 221.109207 13.623 231.149826 0.119 242.099625 0.075 274.104065 0.112 325.171326 4.645 327.187073 0.108 425.135254 0.202 425.165649 0.147 425.271301 30.624001 425.406219 0.2 425.44458 0.071 426.274078 0.084 END IONS BEGIN IONS TITLE=CCMSLIB00010152165 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152165 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152165 SCANS=22441 42.033821 0.163 44.049458 0.686 48.267708 0.18 48.270515 0.242 51.023232 0.111 53.038662 0.087 55.054173 1.058 56.013763 0.061 56.0494 4.088 56.052715 0.088 58.065029 0.251 67.054131 1.087 70.064995 1.243 71.060219 0.443 77.038803 0.238 82.06501 0.536 83.060234 0.117 84.068161 1.253 84.080673 8.56 84.086342 0.191 84.089729 0.125 91.054214 0.104 95.029961 0.089 95.049049 0.88 99.091614 5.47 99.098351 0.069 101.107262 1.297 102.046463 0.143 103.054184 2.594 105.04464 0.149 105.069839 0.371 107.048882 0.064 109.045105 0.08 110.059959 0.787 111.047913 0.073 112.055687 0.25 113.039749 0.115 117.070084 0.096 122.040062 7.584 122.049026 0.116 123.035294 0.07 123.060402 0.097 124.055779 1.014 130.065369 0.094 131.049164 61.398998 131.058701 0.964 131.06694 0.554 131.072266 0.469 131.079132 0.201 131.085617 0.138 132.052505 0.087 135.048065 0.794 136.022095 0.064 136.056351 0.62 137.063736 0.886 138.035217 0.555 138.071167 0.106 141.014816 0.191 148.055923 0.993 150.035126 1.116 150.071487 18.671 150.08194 0.387 150.093826 0.107 150.099579 0.129 161.063889 0.309 164.05098 0.509 164.087524 0.253 165.046173 0.249 173.522812 0.093 173.525131 0.123 174.072388 0.132 176.051712 0.065 176.087448 8.075 178.103012 0.264 179.061996 0.997 192.082352 0.592 193.000122 0.06 193.023956 0.21 193.035706 0.67 193.045334 0.441 193.077576 100.0 193.110336 0.592 193.118927 0.63 193.131485 0.254 193.142914 0.164 194.081329 0.111 204.081772 0.086 214.102982 0.11 221.109344 1.128 END IONS BEGIN IONS TITLE=CCMSLIB00010152166 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152166 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152166 SCANS=22442 44.049461 0.308 47.250935 2.11 47.253654 1.652 56.049442 0.616 82.065018 0.212 84.080666 1.802 99.091576 27.311001 99.098083 0.395 99.106514 0.209 101.107231 7.168 131.049088 76.543999 131.058228 1.219 131.06691 0.524 131.07254 0.637 136.021545 0.483 137.024628 0.284 149.713196 0.313 150.071442 0.349 173.523102 0.422 173.529709 0.313 176.087067 0.95 179.061737 0.825 192.081909 0.257 193.077469 4.278 195.129257 0.229 214.123077 1.133 221.108765 13.673 231.150131 0.389 274.104065 0.365 325.171234 15.168 327.187073 0.353 425.135254 0.66 425.165649 0.478 425.271301 100.0 425.406219 0.653 425.44458 0.232 426.274078 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010152167 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152167 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152167 SCANS=22443 42.03405 0.09 44.049637 0.831 48.267883 0.188 48.270679 0.164 55.054394 0.465 56.049629 3.232 58.065296 0.182 67.054382 0.432 70.065247 0.982 71.060493 0.368 77.039459 0.183 82.065269 0.757 84.068481 1.021 84.074783 0.105 84.080917 13.053 84.092644 0.093 95.049316 0.178 99.09185 13.277 101.107521 2.843 102.046936 0.105 103.054474 0.62 105.070038 0.393 110.06028 1.231 112.055901 0.181 117.070335 0.095 122.040535 0.546 124.05616 0.229 131.019501 0.19 131.026138 0.673 131.030945 0.628 131.049362 100.0 131.067902 0.476 131.072556 0.675 131.079437 0.277 131.092285 0.093 132.053009 0.101 135.048843 0.101 136.057297 0.254 138.035416 0.574 138.071365 0.099 148.056412 0.156 150.035431 0.49 150.057831 0.089 150.071793 2.33 164.087738 0.107 165.046295 0.325 167.062454 0.164 173.517365 0.092 176.087616 9.909 178.103683 0.117 179.062149 4.051 192.082642 1.341 193.012329 0.118 193.035751 0.603 193.045761 0.503 193.061829 1.267 193.077744 86.747002 193.110672 0.413 193.118927 0.506 194.081238 0.091 195.130035 0.201 204.081833 0.091 214.102753 0.158 214.123886 0.257 216.138123 0.113 221.109329 15.272 231.149429 0.102 242.099625 0.084 325.172058 0.623 425.271637 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010152168 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152168 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152168 SCANS=22444 42.033821 0.163 44.049458 0.686 48.267708 0.18 48.270515 0.242 51.023232 0.111 53.038662 0.087 55.054173 1.058 56.013763 0.061 56.049404 4.088 56.052715 0.088 58.065029 0.251 67.054131 1.087 70.064995 1.243 71.060219 0.443 77.038803 0.238 82.06501 0.536 83.060234 0.117 84.068161 1.253 84.080681 8.56 84.086342 0.191 84.089729 0.125 91.054214 0.104 95.029961 0.089 95.049049 0.88 99.091614 5.47 99.098351 0.069 101.107262 1.297 102.046463 0.143 103.054184 2.594 105.04464 0.149 105.069839 0.371 107.048882 0.064 109.045105 0.08 110.059959 0.787 111.047913 0.073 112.055687 0.25 113.039749 0.115 117.070084 0.096 122.04007 7.584 122.049026 0.116 123.035294 0.07 123.060402 0.097 124.055779 1.014 130.065369 0.094 131.049164 61.398998 131.058701 0.964 131.06694 0.554 131.072266 0.469 131.079132 0.201 131.085617 0.138 132.052505 0.087 135.048065 0.794 136.022095 0.064 136.056351 0.62 137.063736 0.886 138.035217 0.555 138.071167 0.106 141.014816 0.191 148.055923 0.993 150.035126 1.116 150.071487 18.671 150.08194 0.387 150.093826 0.107 150.099579 0.129 161.063889 0.309 164.05098 0.509 164.087524 0.253 165.046173 0.249 173.525131 0.123 174.072388 0.132 176.051712 0.065 176.087448 8.075 178.103012 0.264 179.061996 0.997 192.082352 0.592 193.000122 0.06 193.023956 0.21 193.035706 0.67 193.045334 0.441 193.077576 100.0 193.110336 0.592 193.118927 0.63 193.131485 0.254 193.142914 0.164 194.081329 0.111 204.081772 0.086 214.102982 0.11 221.109344 1.128 END IONS BEGIN IONS TITLE=CCMSLIB00010152169 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152169 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152169 SCANS=22445 44.049461 0.308 47.250935 2.11 47.253654 1.652 56.049442 0.616 82.065018 0.212 84.080666 1.802 99.091576 27.311001 99.098083 0.395 99.106514 0.209 101.107231 7.168 131.049088 76.543999 131.058228 1.219 131.06691 0.524 131.07254 0.637 136.021545 0.483 137.024628 0.284 149.713196 0.313 150.071442 0.349 173.523102 0.422 176.087067 0.95 179.061737 0.825 192.081909 0.257 193.077469 4.278 195.129257 0.229 214.123077 1.133 221.10878 13.673 231.150131 0.389 274.104065 0.365 325.171234 15.168 327.187073 0.353 425.135254 0.66 425.165649 0.478 425.271271 100.0 425.406219 0.653 425.44458 0.232 426.274078 0.276 END IONS BEGIN IONS TITLE=CCMSLIB00010152170 PEPMASS=425.271 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=MCE-DRUG NAME=Camicinal [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1 INCHIAUX=RZKDEGZIFSJVNA-IBGZPJMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152170 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152170 SCANS=22446 42.03405 0.09 44.049637 0.831 48.267883 0.188 48.270679 0.164 55.054394 0.465 56.049629 3.232 58.065296 0.182 67.054382 0.432 70.065247 0.982 71.060493 0.368 77.039459 0.183 82.065269 0.757 84.068481 1.021 84.074783 0.105 84.080925 13.053 84.092644 0.093 95.049316 0.178 99.091858 13.277 101.107521 2.843 102.046936 0.105 103.054474 0.62 105.070038 0.393 110.06028 1.231 112.055901 0.181 117.070335 0.095 122.040535 0.546 124.05616 0.229 131.019501 0.19 131.026138 0.673 131.030945 0.628 131.049377 100.0 131.067902 0.476 131.072556 0.675 131.079437 0.277 131.092285 0.093 132.053009 0.101 135.048843 0.101 136.057297 0.254 138.035416 0.574 138.071365 0.099 148.056412 0.156 150.035431 0.49 150.057831 0.089 150.071793 2.33 164.087738 0.107 165.046295 0.325 167.062454 0.164 173.517365 0.092 176.087616 9.909 178.103683 0.117 179.062149 4.051 192.082642 1.341 193.012329 0.118 193.035751 0.603 193.045761 0.503 193.061829 1.267 193.077744 86.747002 193.110672 0.413 193.118927 0.506 194.081238 0.091 195.130035 0.201 204.081833 0.091 214.102753 0.158 214.123886 0.257 216.138123 0.113 221.109329 15.272 231.149429 0.102 242.099625 0.084 325.172058 0.623 425.271637 0.226 END IONS BEGIN IONS TITLE=CCMSLIB00010152176 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152176 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152176 SCANS=22452 41.801327 1.342 41.803574 1.897 42.033924 4.846 44.049557 40.007999 52.018242 1.274 53.038624 2.369 54.033867 1.042 55.02911 0.503 56.04958 0.821 58.06517 4.372 66.033852 1.123 67.029083 0.937 68.049469 1.15 69.044716 0.648 70.065094 0.935 72.080788 1.601 80.036934 0.479 81.044731 2.956 82.052528 3.447 82.065109 1.274 83.06041 0.383 84.080765 18.4 92.049408 0.433 93.044739 0.688 95.060371 3.427 96.055702 0.504 98.071289 0.956 103.054245 1.855 105.044708 0.577 106.039963 0.717 108.055725 0.979 109.063492 0.68 110.071213 3.717 117.070015 0.36 119.060425 1.35 120.055603 0.821 121.05088 0.41 122.071289 24.615999 123.06649 0.894 130.065186 13.679 132.055618 0.695 134.058807 0.465 134.071426 3.563 136.087006 8.125 145.063538 0.974 145.075851 0.763 146.071289 1.719 147.066559 14.593 147.091812 1.532 148.086731 0.864 149.082245 25.497999 149.096222 0.73 149.707458 0.389 149.711243 0.807 149.714142 1.901 149.716354 1.144 149.717834 1.859 149.721375 0.672 149.725281 0.412 150.102737 1.307 158.058731 0.475 159.066208 0.745 159.091766 1.505 161.082321 1.54 162.102753 0.463 162.12738 1.082 163.097809 1.088 164.093155 1.391 172.087448 1.075 173.082382 22.079 173.107605 0.427 173.514175 0.601 173.52327 1.083 173.525589 1.02 173.531738 0.752 175.085297 0.91 188.093353 1.163 190.108826 60.745998 191.092728 0.492 210.102921 1.496 216.124619 3.682 230.140213 0.844 239.129425 10.432 265.145172 1.956 278.141022 0.928 291.160828 0.377 293.151367 4.972 302.140778 1.228 305.151428 5.156 319.144348 0.592 319.166626 90.088997 319.188477 0.513 345.181793 5.716 376.224548 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152177 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152177 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152177 SCANS=22453 41.801327 1.342 41.803574 1.897 42.033932 4.846 44.049583 19.306 53.038551 1.284 56.049625 0.821 58.06517 4.372 68.0495 1.15 70.065094 0.935 72.080788 1.601 81.044724 1.917 82.052422 1.033 82.065109 1.274 84.080765 18.4 95.060364 1.515 98.071327 0.956 108.055855 0.979 110.071098 2.171 119.060478 0.951 122.071312 15.337 123.066437 0.894 130.065201 7.829 134.071457 3.563 136.087006 8.125 145.063538 0.974 145.075851 0.763 146.071243 1.572 147.066559 14.593 147.091873 1.532 148.086624 0.864 149.082275 25.497999 149.096222 0.73 150.102798 1.307 159.066208 0.745 159.091766 1.505 161.082321 1.54 162.12738 1.082 163.097733 1.088 172.087448 1.075 173.082382 22.079 173.514175 0.601 173.531738 0.752 175.085022 0.91 188.093399 1.163 190.108856 40.661999 210.102921 1.496 216.124619 3.682 230.140213 0.844 239.12944 10.432 265.145172 1.956 278.141022 0.928 293.151367 4.972 302.141083 1.228 305.151428 5.156 319.166595 84.958 345.181793 5.716 376.224548 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152178 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152178 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152178 SCANS=22454 42.033936 11.919 44.049587 47.48 53.038551 3.159 56.049625 2.019 58.065182 10.753 68.0495 2.829 70.065094 2.299 72.080772 3.89 81.044724 4.713 82.052422 2.541 82.065109 3.132 84.080795 39.504002 95.060364 3.726 98.071327 2.351 108.055855 2.408 110.071098 5.34 119.060478 2.339 122.071312 37.719002 123.066437 2.198 130.065231 19.254 134.071426 8.763 136.086975 19.981001 145.063538 2.395 145.075851 1.877 146.071243 3.865 147.066544 35.889 147.091873 3.768 148.086624 2.124 149.082275 62.708 149.096222 1.794 150.102798 3.215 159.066208 1.833 159.091766 3.701 161.082321 3.788 162.127228 2.403 163.097733 2.676 172.087448 2.643 173.082382 54.299 175.085022 2.237 188.093399 2.86 190.108902 100.0 210.102921 3.68 216.124802 9.055 230.140671 1.924 239.129562 25.657 265.145172 4.81 278.140839 1.912 293.151428 3.745 302.141266 2.756 305.15152 12.68 319.166748 47.702999 345.181671 4.555 END IONS BEGIN IONS TITLE=CCMSLIB00010152179 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152179 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152179 SCANS=22455 41.801327 1.342 41.803574 1.897 162.127045 0.774 319.16684 4.809 376.224609 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152180 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ENMD-2076 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+ INCHIAUX=BLQYVHBZHAISJM-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152180 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152180 SCANS=22456 42.033916 1.666 44.049568 3.467 58.065132 1.586 72.080803 1.885 84.080734 21.657 122.071335 3.039 130.064972 1.034 134.071594 0.925 136.087189 1.247 147.066635 2.357 149.08226 12.463 162.127777 1.274 173.082382 4.497 173.514175 0.708 173.531738 0.885 190.10878 34.265999 216.124329 2.857 230.139786 0.994 239.129166 5.554 278.141174 1.092 293.151337 5.853 302.14093 1.446 305.151306 5.262 319.166565 100.0 345.181824 6.728 376.224182 16.908001 END IONS BEGIN IONS TITLE=CCMSLIB00010152186 PEPMASS=384.126 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=MCE-DRUG NAME=Trotabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O INCHI=InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 INCHIAUX=UWZAJPITKGWMFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152186 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152186 SCANS=22462 42.681652 2.124 55.054131 9.919 146.059845 3.485 149.713562 0.697 149.715668 4.671 149.718033 1.878 150.046524 0.878 151.05426 4.633 152.062073 5.242 153.069901 3.9 159.068085 2.458 163.05426 3.723 164.062042 6.13 165.069977 22.452 166.078018 1.301 167.073135 0.995 169.064926 6.291 173.5168 1.392 173.521408 1.061 173.523819 2.227 173.526154 1.38 173.532745 1.251 176.062225 1.881 177.057404 2.725 177.070099 2.321 178.065277 5.796 178.07785 3.663 179.060516 1.138 179.07312 2.32 179.085526 0.868 180.057098 2.198 180.080856 1.395 181.064926 5.123 182.060516 0.984 184.075821 1.572 189.057465 0.959 190.06517 2.506 191.073105 2.246 192.057037 4.19 192.080933 4.448 193.064911 8.966 193.088608 0.748 194.072769 2.147 194.096542 1.742 195.026459 4.541 195.080566 0.837 197.083588 1.2 202.065048 0.868 203.073181 1.323 204.080994 3.346 205.065063 1.31 206.060242 13.87 207.068008 3.273 207.080566 1.735 208.075882 1.939 209.059906 1.136 210.067505 0.679 219.06813 2.033 220.052246 4.708 220.075958 7.406 221.060196 1.47 221.08371 1.769 222.091599 6.972 223.021484 1.111 232.075912 3.573 233.059906 0.872 233.083923 0.932 234.055176 8.045 234.091537 3.202 235.063034 7.717 236.070587 2.157 236.107025 1.134 248.070755 6.163 248.107208 0.67 249.078629 48.047001 249.114761 0.797 250.086395 35.102001 251.01622 3.614 251.094269 80.575996 252.065811 0.863 263.094147 3.689 264.10199 16.565001 266.081787 2.791 276.102264 8.15 277.109863 1.212 281.067841 1.788 283.084564 9.275 288.137939 1.215 290.117126 1.329 297.046906 5.163 299.037415 2.945 304.134064 4.2 305.141479 7.931 312.069031 3.328 313.040405 1.094 314.04895 2.679 315.054077 1.524 328.063965 29.563999 328.0755 0.761 329.07196 7.485 330.07959 64.533997 342.079285 2.617 384.126709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152187 PEPMASS=384.126 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=MCE-DRUG NAME=Trotabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O INCHI=InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 INCHIAUX=UWZAJPITKGWMFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152187 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152187 SCANS=22463 42.681652 2.124 55.054131 9.919 146.059845 3.485 159.068619 1.614 173.5168 1.392 173.5224 2.012 173.532745 1.251 193.065079 2.955 194.072891 2.147 220.05246 4.708 220.076447 1.532 221.060562 1.47 222.091675 4.197 234.091522 2.099 249.078735 33.624001 250.086502 16.07 251.016342 2.228 251.094315 80.575996 263.094391 1.944 264.101959 8.496 266.081787 2.791 276.102264 8.15 277.109863 1.212 281.067444 1.788 283.084595 9.275 288.137939 1.215 290.117126 1.329 297.046906 5.163 299.037415 2.945 304.134064 4.2 305.141479 7.931 312.069031 3.328 314.04895 2.679 315.054077 1.524 328.064056 29.563999 329.072205 7.485 330.07962 64.533997 342.079285 2.617 384.126709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152188 PEPMASS=384.126 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=MCE-DRUG NAME=Trotabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O INCHI=InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 INCHIAUX=UWZAJPITKGWMFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152188 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152188 SCANS=22464 55.054306 11.32 146.060104 4.325 159.068619 2.003 173.5224 2.497 193.065079 3.667 194.072891 2.665 220.05246 5.843 220.076447 1.902 221.060562 1.824 222.091675 5.209 234.091522 2.605 249.078812 41.73 250.0867 19.944 251.016342 2.765 251.094391 100.0 263.094879 2.412 264.102203 7.97 266.081787 3.464 276.102356 5.814 281.067444 2.219 283.084351 11.511 297.046722 6.408 299.037323 3.655 304.134125 2.503 305.14151 6.962 314.049805 2.072 315.054077 1.891 328.063995 36.691002 330.079742 35.529999 END IONS BEGIN IONS TITLE=CCMSLIB00010152189 PEPMASS=384.126 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=MCE-DRUG NAME=Trotabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O INCHI=InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 INCHIAUX=UWZAJPITKGWMFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152189 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152189 SCANS=22465 42.681652 2.124 330.079468 2.345 384.126709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152190 PEPMASS=384.126 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=MCE-DRUG NAME=Trotabresib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O INCHI=InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 INCHIAUX=UWZAJPITKGWMFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152190 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152190 SCANS=22466 55.053967 15.371 146.059586 5.166 173.5168 2.157 173.532745 1.939 249.078583 25.360001 250.086105 12.365 251.094009 29.493999 263.093872 2.975 264.101776 13.165 276.102234 12.628 277.109863 1.877 283.085693 2.985 288.137939 1.883 290.117126 2.059 297.047729 1.756 299.037506 3.378 304.134033 6.509 305.141479 12.289 312.069031 5.157 314.048431 4.151 328.064117 29.061001 329.072205 11.598 330.079559 100.0 342.079285 4.055 384.126556 17.264 END IONS BEGIN IONS TITLE=CCMSLIB00010152191 PEPMASS=367.182 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=MCE-DRUG NAME=Roluperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2 INCHIAUX=RNRYULFRLCBRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152191 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152191 SCANS=22467 42.033924 1.482 51.023033 0.677 53.038689 0.445 57.013599 1.51 59.029259 0.523 63.02301 1.036 65.03862 18.611 69.069717 1.619 77.038582 1.345 79.054192 1.401 81.069801 2.194 82.065102 1.703 83.029213 2.713 89.03862 6.82 90.046455 8.268 91.054283 54.917999 91.056862 0.722 95.049194 1.104 95.073021 0.871 96.080666 1.64 97.089088 0.857 107.049255 0.483 109.044807 9.82 109.064857 2.973 116.049583 2.444 117.057335 3.651 118.041397 3.392 118.065208 3.037 119.04921 6.818 119.060326 0.565 123.023903 1.577 128.049576 1.695 132.04451 0.853 134.060181 4.9 138.07135 1.923 146.053162 0.841 146.060104 100.0 149.7052 0.603 149.711426 0.858 149.713425 1.018 149.716232 1.909 149.719742 0.879 149.721817 0.905 149.727463 0.471 149.729675 0.563 152.062103 0.617 166.066498 0.877 173.521286 1.095 173.525085 1.239 173.527557 1.192 214.123123 11.193 216.119629 0.975 232.113678 1.875 234.129272 58.337002 367.181793 16.087999 END IONS BEGIN IONS TITLE=CCMSLIB00010152192 PEPMASS=367.182 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=MCE-DRUG NAME=Roluperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2 INCHIAUX=RNRYULFRLCBRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152192 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152192 SCANS=22468 69.069641 3.425 79.0541 2.276 81.069702 4.641 82.065041 3.602 91.054153 3.75 95.073021 1.841 96.080666 3.469 97.089088 1.813 109.044716 20.386999 119.049248 3.376 123.023903 3.336 132.04451 1.805 134.060059 6.837 138.07135 4.067 146.060074 100.0 166.066498 1.855 173.520355 2.317 173.527557 2.521 214.12323 18.257 216.119629 2.061 232.113678 3.966 234.129456 45.855999 367.181793 34.028 END IONS BEGIN IONS TITLE=CCMSLIB00010152193 PEPMASS=367.182 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=MCE-DRUG NAME=Roluperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2 INCHIAUX=RNRYULFRLCBRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152193 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152193 SCANS=22469 69.069733 3.425 79.0541 2.276 81.06974 4.641 82.065041 3.602 91.054153 3.75 95.073021 1.841 96.080757 3.469 97.089088 1.813 109.044731 20.386999 119.049118 3.376 123.023956 3.336 132.04451 1.805 134.060135 6.837 138.071503 2.752 146.060165 100.0 173.520355 2.317 214.123947 3.382 234.12973 17.190001 END IONS BEGIN IONS TITLE=CCMSLIB00010152194 PEPMASS=367.182 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=MCE-DRUG NAME=Roluperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2 INCHIAUX=RNRYULFRLCBRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152194 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152194 SCANS=22470 146.059692 8.756 173.528168 6.856 214.122879 9.856 234.128952 25.837999 367.181793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152195 PEPMASS=367.182 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=MCE-DRUG NAME=Roluperidone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2 INCHIAUX=RNRYULFRLCBRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152195 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152195 SCANS=22471 69.069458 2.297 81.069649 4.142 96.080536 3.013 109.044678 11.456 119.049446 2.746 123.023842 3.409 134.059982 8.069 138.071259 5.318 146.059952 100.0 166.066498 2.425 173.527008 3.296 214.123169 23.868999 216.119629 2.695 232.113678 5.185 234.12944 59.953999 END IONS BEGIN IONS TITLE=CCMSLIB00010152196 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152196 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152196 SCANS=22472 42.033813 4.756 44.049561 1.036 56.049393 2.813 57.057419 0.825 58.065022 35.567001 70.06498 11.618 72.08065 4.915 82.065163 1.154 83.029144 0.881 84.080803 3.729 85.088669 0.933 89.038612 2.791 103.05423 1.189 107.02919 3.186 108.036949 1.112 109.044846 6.335 110.040123 1.127 113.03965 0.857 116.0495 3.095 117.057228 1.332 121.044853 2.648 122.040131 1.328 123.024117 1.336 128.04953 5.324 129.044754 0.836 130.06517 1.645 133.044861 1.189 134.0401 7.627 134.060135 2.281 135.047943 3.253 136.055725 2.679 146.039948 1.075 148.055756 21.364 149.701462 1.075 149.706253 1.013 149.709229 1.825 149.712219 3.298 149.716461 6.006 149.719208 3.103 149.72171 1.892 149.723907 0.965 149.729813 1.272 152.050751 2.309 155.06041 7.484 156.044556 1.14 158.040146 1.511 160.043213 1.286 161.050995 0.887 162.034943 1.607 164.050751 1.359 173.514526 1.66 173.519211 2.139 173.523621 2.887 173.526367 1.372 173.528992 2.432 173.531616 1.678 174.058868 1.001 175.066772 5.093 176.050827 2.485 180.045731 5.132 183.060745 3.655 184.063477 0.777 185.05098 1.072 186.058914 2.033 189.046066 0.78 190.065125 0.769 201.051376 3.023 201.065994 1.776 203.0616 5.049 208.056046 3.308 209.063843 4.423 210.071579 1.643 211.07962 1.227 221.072296 1.474 224.087402 1.548 226.06691 1.008 227.054443 3.993 228.062378 2.253 229.07016 12.9 234.071808 0.903 236.074707 0.755 237.058655 0.983 237.082672 0.796 238.066833 2.372 239.054352 0.802 239.074493 0.888 240.062241 2.588 250.090408 1.638 251.098358 1.13 253.070038 1.002 255.049362 1.751 255.073135 1.114 256.05719 11.946 257.065033 5.079 257.088593 0.974 258.072723 1.957 260.074554 0.861 261.082275 1.047 270.072876 1.735 271.080627 3.29 272.088654 1.906 278.085388 0.793 279.093262 7.899 281.089142 3.244 283.068298 2.537 284.076111 1.473 285.084015 8.03 292.088562 0.756 293.096344 0.86 297.083771 1.776 299.099487 100.0 308.119965 1.048 311.099548 1.294 336.15094 1.475 354.141663 4.036 356.157135 82.212997 400.147858 39.52 END IONS BEGIN IONS TITLE=CCMSLIB00010152197 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152197 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152197 SCANS=22473 42.033722 7.388 56.04924 3.803 58.064877 55.251999 70.064835 18.049 72.080521 7.635 136.05542 2.606 148.055557 3.845 173.514526 2.579 173.519211 3.323 173.523346 3.985 173.528992 3.778 173.531616 2.607 175.066544 2.932 203.061127 4.027 229.069916 3.926 238.067276 2.933 256.057281 7.183 257.065125 3.912 258.072662 2.822 271.080048 4.593 279.093048 12.271 281.089539 4.006 283.068359 3.941 285.083984 10.728 299.099548 75.232002 354.141693 3.487 356.157318 100.0 400.147858 61.391998 END IONS BEGIN IONS TITLE=CCMSLIB00010152198 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152198 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152198 SCANS=22474 42.033722 9.82 56.04924 5.055 58.064873 73.442001 70.064827 23.990999 72.080521 10.148 136.05542 3.464 148.055557 5.11 173.518433 4.172 173.528763 5.022 175.066544 3.897 203.061127 5.353 229.069916 5.218 238.067276 3.898 256.057281 9.548 257.065125 5.199 258.072662 3.751 271.080048 6.105 279.093048 16.311001 281.089539 5.325 283.068359 5.238 285.084076 14.26 299.099548 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152199 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152199 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152199 SCANS=22475 58.06488 14.376 70.064888 2.956 173.514526 2.579 173.529327 2.58 173.531616 2.607 285.083771 5.256 299.099579 55.151001 354.141693 3.487 356.157288 100.0 400.148193 14.116 END IONS BEGIN IONS TITLE=CCMSLIB00010152200 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152200 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152200 SCANS=22476 173.519943 3.902 173.523346 4.68 299.099701 12.041 356.157379 100.0 400.147797 72.087997 END IONS BEGIN IONS TITLE=CCMSLIB00010152201 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152201 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152201 SCANS=22477 42.033722 9.82 56.04924 5.055 58.064884 73.442001 70.064819 23.990999 72.08049 10.148 136.05542 3.464 148.055557 5.11 173.528763 5.022 175.066544 3.897 203.061127 5.353 229.069916 5.218 238.067276 3.898 256.057434 9.548 257.065125 5.199 258.072662 3.751 271.080048 6.105 279.093048 16.311001 281.089539 5.325 283.068359 5.238 285.084015 14.26 299.099548 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152202 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152202 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152202 SCANS=22478 58.064888 14.376 70.064888 2.956 173.529327 2.58 285.083893 5.256 299.099609 55.151001 354.141693 3.487 356.157318 100.0 400.148193 14.116 END IONS BEGIN IONS TITLE=CCMSLIB00010152203 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=MCE-DRUG NAME=Difloxacin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 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=3 SPECTRUMID=CCMSLIB00010152203 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152203 SCANS=22479 173.523346 4.68 299.099701 12.041 356.157257 100.0 400.147491 72.087997 END IONS BEGIN IONS TITLE=CCMSLIB00010152204 PEPMASS=130.041 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=MCE-DRUG NAME=5-Fluorocytosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(F)cnc(=O)[nH]1 INCHI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) INCHIAUX=XRECTZIEBJDKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152204 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152204 SCANS=22480 40.018204 0.178 41.038544 0.425 42.033825 0.307 43.029087 0.329 43.054165 0.39 46.06506 1.11 46.992813 0.17 46.994984 0.143 47.016567 0.266 48.024361 0.311 55.028954 0.19 56.013058 0.72 57.069767 0.165 57.934654 0.645 58.008717 26.672001 58.011654 0.256 59.930233 0.142 60.024261 4.083 62.039852 0.223 62.989792 0.718 65.013374 0.595 66.021202 0.086 67.028969 2.032 69.00811 0.376 70.008713 0.459 72.024338 0.195 74.096169 0.159 78.01326 0.535 85.019562 11.646 85.021942 0.151 85.024979 0.141 86.003601 0.118 87.03511 9.069 88.111938 1.591 92.024269 0.16 92.489059 0.115 93.487389 0.393 100.00071 0.14 100.501205 0.226 100.50473 0.063 100.999161 0.444 101.005264 0.414 101.503113 0.694 102.996651 0.144 103.030067 0.332 108.01635 0.424 108.516884 0.922 109.014877 1.231 110.508286 0.208 112.030472 4.712 113.009895 0.142 113.014481 31.722 113.01915 0.255 113.022202 0.54 113.032593 0.256 116.971764 0.412 120.522987 0.139 130.01149 0.187 130.018021 0.5 130.041077 100.0 130.059128 0.897 130.063919 0.875 130.070374 0.217 130.076736 0.173 130.08342 0.127 130.159012 2.189 131.025116 0.958 149.715424 0.102 149.717712 0.097 173.524246 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010152205 PEPMASS=130.041 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=MCE-DRUG NAME=5-Fluorocytosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(F)cnc(=O)[nH]1 INCHI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) INCHIAUX=XRECTZIEBJDKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152205 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152205 SCANS=22481 40.018154 0.178 41.038544 0.425 42.033794 0.307 43.029018 0.329 43.054165 0.39 46.06506 1.11 46.994984 0.143 47.016449 0.189 48.024334 0.311 55.028908 0.19 56.012947 0.392 57.069767 0.165 57.934654 0.645 58.008629 10.774 58.011906 0.256 59.930233 0.142 60.024254 4.083 62.039852 0.223 62.98975 0.718 65.013275 0.269 67.028893 2.032 69.00811 0.376 70.008675 0.184 74.096169 0.159 78.01326 0.535 85.019463 8.63 85.024979 0.141 87.03511 9.069 88.111938 1.591 92.024315 0.156 93.487389 0.393 100.000679 0.14 100.501228 0.226 100.999062 0.444 101.005432 0.414 101.503059 0.694 102.996651 0.144 103.030045 0.332 108.01635 0.424 108.516884 0.922 109.014877 1.231 110.508286 0.208 112.030434 4.712 113.014442 31.722 113.022202 0.54 113.032593 0.256 116.971764 0.412 120.522987 0.139 130.01149 0.187 130.018021 0.5 130.041077 100.0 130.059128 0.897 130.063919 0.875 130.070374 0.217 130.076736 0.173 130.08342 0.127 130.159012 2.189 131.025116 0.958 END IONS BEGIN IONS TITLE=CCMSLIB00010152206 PEPMASS=130.041 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=MCE-DRUG NAME=5-Fluorocytosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(F)cnc(=O)[nH]1 INCHI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) INCHIAUX=XRECTZIEBJDKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152206 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152206 SCANS=22482 40.018154 1.079 41.038532 2.58 42.033779 1.588 43.029018 1.997 43.054161 1.475 46.065041 3.102 46.994984 0.866 47.016449 1.15 48.024349 1.89 55.028908 1.156 56.012947 2.376 57.934635 3.914 58.008625 65.401001 58.011906 1.556 58.013626 0.928 60.024258 24.781 62.989742 4.292 65.013275 1.633 67.0289 12.333 69.008102 2.283 70.008675 1.118 85.019463 52.382999 85.024979 0.857 87.035103 27.021 92.024315 0.948 93.487389 2.387 100.999237 1.299 101.502998 0.941 103.030098 1.864 112.030449 15.446 113.01445 100.0 113.022049 1.604 130.041092 15.141 131.025085 2.701 END IONS BEGIN IONS TITLE=CCMSLIB00010152207 PEPMASS=130.041 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=MCE-DRUG NAME=5-Fluorocytosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(F)cnc(=O)[nH]1 INCHI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) INCHIAUX=XRECTZIEBJDKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152207 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152207 SCANS=22483 46.065071 0.719 57.069798 0.165 62.989807 0.302 74.096169 0.159 78.013184 0.535 87.035179 2.211 88.111931 1.591 101.005219 0.19 101.502998 0.319 108.01635 0.424 108.516884 0.922 109.014877 1.231 110.508286 0.208 112.030159 0.256 113.014496 3.838 116.971756 0.412 120.522987 0.139 130.01149 0.187 130.018021 0.5 130.041077 100.0 130.059128 0.897 130.063812 0.875 130.070374 0.217 130.076736 0.173 130.08342 0.127 130.159012 2.189 131.025223 0.367 END IONS BEGIN IONS TITLE=CCMSLIB00010152208 PEPMASS=130.041 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=MCE-DRUG NAME=5-Fluorocytosine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c(F)cnc(=O)[nH]1 INCHI=InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) INCHIAUX=XRECTZIEBJDKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152208 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152208 SCANS=22484 41.038559 1.177 42.033806 0.969 43.054169 1.229 46.06506 3.498 48.024315 0.684 57.069736 0.494 57.934673 1.729 58.008644 7.976 59.930233 0.449 60.024246 6.369 62.039852 0.704 62.989735 2.263 67.028885 3.791 69.008118 0.774 78.01358 0.406 85.019463 21.473 87.035103 28.587999 88.112038 0.58 100.000679 0.443 100.501228 0.712 100.998978 1.398 101.005531 1.304 101.503105 2.186 102.996651 0.455 103.029991 1.045 112.030441 14.853 113.014435 100.0 113.02227 1.702 113.032593 0.806 116.971794 0.541 130.041046 56.730999 130.064285 0.821 131.025101 3.019 END IONS BEGIN IONS TITLE=CCMSLIB00010152209 PEPMASS=146.081 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=MCE-DRUG NAME=Methyl aminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCC(=O)CN INCHI=InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 INCHIAUX=YUUAYBAIHCDHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152209 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152209 SCANS=22485 41.038567 3.69 41.040672 0.186 42.010052 0.125 42.033844 0.982 43.017807 5.591 43.054264 0.385 44.013081 2.278 44.049454 1.299 44.97924 0.526 45.033493 1.48 45.987118 0.685 46.994915 3.149 48.990868 0.189 51.022957 0.605 53.013451 0.35 53.03854 2.478 54.009998 0.089 54.033821 0.876 55.014244 0.2 55.017815 74.247002 55.020542 0.839 55.023945 0.33 55.041641 0.502 56.049458 3.411 57.03344 0.352 57.05732 0.551 57.934666 1.821 58.028744 0.397 58.065067 0.564 58.932495 1.061 59.036663 0.209 59.049023 5.187 60.044338 3.804 61.010517 1.193 62.018349 4.356 62.98975 1.597 67.041695 0.086 68.013161 0.082 68.049385 16.82 68.05159 0.139 68.053596 0.33 68.055626 0.206 69.033409 3.082 69.057251 0.093 70.065071 0.166 70.957703 0.329 71.049103 0.212 72.044296 2.205 72.936943 0.412 73.955902 0.247 74.927399 0.442 74.937325 0.2 75.935188 1.01 78.013229 1.288 78.033768 0.325 79.021072 3.577 81.016754 0.201 83.036522 0.13 84.044357 1.065 85.052216 1.034 85.064636 0.29 86.052658 0.09 86.059959 79.763 86.062363 1.31 86.065536 1.08 86.069351 0.853 86.071953 0.526 86.075615 0.231 87.04393 7.383 87.050545 0.173 91.912331 0.486 93.945541 0.251 96.044342 7.028 97.028366 1.701 99.043976 0.181 101.059647 1.0 102.904724 0.117 104.920021 0.178 111.043968 0.144 114.050232 0.254 114.054878 100.0 114.058594 0.498 114.062584 1.193 114.069458 1.118 114.073471 0.794 114.07888 0.342 115.985107 0.155 116.485191 0.216 119.907379 0.388 122.93071 0.199 123.991455 0.247 124.492256 0.284 124.990456 0.695 125.490585 2.907 128.070526 1.794 129.054565 6.243 136.91922 0.177 137.918121 0.495 138.935867 0.204 146.081223 13.749 147.980637 0.748 149.717163 0.159 150.950882 0.313 152.94165 1.185 153.948883 0.584 153.959518 1.224 155.491791 0.206 173.52446 0.082 END IONS BEGIN IONS TITLE=CCMSLIB00010152210 PEPMASS=146.081 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=MCE-DRUG NAME=Methyl aminolevulinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCC(=O)CN INCHI=InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 INCHIAUX=YUUAYBAIHCDHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152210 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152210 SCANS=22486 41.038521 3.69 41.040672 0.186 42.033756 0.437 43.01778 5.591 43.054222 0.385 44.013016 2.278 44.049408 1.299 44.97924 0.526 45.033405 1.024 45.987118 0.685 46.994915 3.149 48.990868 0.189 53.038467 2.478 54.033733 0.679 55.014244 0.2 55.017712 32.712002 55.020866 0.839 55.023945 0.33 56.04937 1.663 57.03334 0.271 57.934658 1.821 58.064991 0.564 58.932484 1.061 59.036663 0.209 59.048992 5.187 60.044235 2.58 61.010517 1.193 62.018345 4.356 62.98975 1.597 68.049278 13.063 68.053596 0.33 68.055626 0.206 69.03331 2.567 70.957703 0.329 72.044228 2.205 72.936943 0.412 73.955902 0.247 74.927399 0.442 74.937325 0.2 75.935188 1.01 78.013229 1.288 78.033676 0.263 79.021072 3.577 81.016754 0.201 84.044312 0.301 85.052231 0.175 85.064636 0.29 86.059883 56.908001 86.065613 1.08 86.069351 0.853 86.071953 0.526 86.075615 0.231 87.043884 7.383 87.050545 0.173 91.912331 0.486 93.945541 0.251 96.044266 3.508 97.028313 1.049 101.059624 0.38 104.920021 0.178 114.054848 100.0 114.062813 1.193 114.069458 1.118 114.073471 0.794 114.07888 0.342 115.985107 0.155 116.485191 0.216 119.907379 0.388 122.93071 0.199 123.991455 0.247 124.492256 0.284 124.990456 0.695 125.490585 2.907 128.070557 1.794 129.054565 6.243 136.91922 0.177 137.918121 0.495 138.935867 0.204 146.081223 13.749 147.980637 0.748 150.950882 0.313 152.94165 1.185 153.948883 0.584 153.959518 1.224 155.491791 0.206 END IONS BEGIN IONS TITLE=CCMSLIB00010152211 PEPMASS=146.081 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=MCE-DRUG NAME=Methyl aminolevulinate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCC(=O)CN INCHI=InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 INCHIAUX=YUUAYBAIHCDHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152211 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152211 SCANS=22487 41.038517 11.281 41.040672 0.57 42.033756 1.335 43.017776 17.093 43.054222 1.178 44.013016 6.965 44.049408 3.97 44.97924 1.607 45.033405 3.131 45.987095 2.093 46.994904 9.627 48.990868 0.578 53.038452 7.575 54.033707 2.077 55.014244 0.612 55.0177 100.0 55.020866 2.565 55.022415 2.259 55.023945 1.008 56.049343 5.083 57.03334 0.829 57.934658 5.566 58.064991 1.724 58.932484 3.243 59.036663 0.639 59.048985 15.858 60.044228 7.887 61.010494 3.648 62.018299 7.441 62.989738 4.882 68.049263 39.935001 68.053596 1.009 68.055626 0.629 69.033287 7.847 70.957703 1.005 72.044189 6.739 72.936943 1.26 73.955902 0.754 74.927399 1.35 74.937325 0.613 75.935188 3.088 78.013321 0.767 78.033676 0.804 84.04422 0.919 85.052231 0.534 86.05983 18.297001 87.043831 17.649 91.912331 1.486 93.945541 0.768 96.044212 3.54 97.028297 1.013 114.054893 0.827 119.907379 1.186 138.935867 0.623 153.959351 0.539 END IONS BEGIN IONS TITLE=CCMSLIB00010152212 PEPMASS=146.081 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=MCE-DRUG NAME=Methyl aminolevulinate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCC(=O)CN INCHI=InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 INCHIAUX=YUUAYBAIHCDHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152212 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152212 SCANS=22488 43.01778 0.212 46.994968 0.313 53.038498 0.571 54.033764 0.176 55.017765 2.921 56.049519 0.178 59.04895 0.411 60.044243 0.277 61.010536 0.501 62.018337 3.233 62.989758 0.448 68.049286 1.651 69.03334 0.327 72.044228 1.725 78.013206 1.117 79.021049 3.577 81.016754 0.201 85.064621 0.29 86.059868 54.716999 86.06559 0.994 86.069336 0.853 86.071907 0.459 86.075546 0.231 87.043892 5.259 96.04425 2.854 97.02829 0.633 101.059616 0.365 114.054825 100.0 114.062782 1.193 114.06945 1.118 114.07341 0.794 114.078979 0.342 123.991455 0.247 124.492256 0.284 124.990128 0.695 125.490578 2.907 128.070572 1.794 129.054535 6.243 146.081207 13.749 147.980591 0.748 150.950882 0.313 152.941666 0.554 153.94899 0.584 153.959671 0.612 155.491791 0.206 END IONS BEGIN IONS TITLE=CCMSLIB00010152213 PEPMASS=146.081 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=MCE-DRUG NAME=Methyl aminolevulinate (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)CCC(=O)CN INCHI=InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 INCHIAUX=YUUAYBAIHCDHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152213 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152213 SCANS=22489 41.038582 0.42 43.01786 0.603 44.013023 0.345 45.987194 0.339 46.994965 0.88 53.038502 1.379 54.033775 0.628 55.017761 9.959 56.049423 0.467 59.049065 1.149 60.044277 0.957 61.010536 1.451 62.018375 7.654 62.989769 1.235 68.049332 5.356 69.033379 1.252 72.044273 3.807 78.013229 2.263 79.021111 4.135 84.044418 0.451 85.064651 0.432 86.059906 100.0 86.065628 1.897 86.069366 1.442 86.071999 0.925 86.075684 0.373 87.04393 12.974 87.050545 0.305 96.044296 6.165 97.028336 1.843 101.059624 0.667 104.920021 0.312 114.054886 94.527 114.062881 1.068 114.069466 0.946 114.073586 0.73 114.078682 0.301 115.985107 0.273 116.485191 0.38 122.93071 0.35 124.990967 0.776 125.490601 2.937 128.070541 1.505 129.054611 7.116 136.91922 0.311 137.918121 0.87 146.081284 5.911 147.980804 0.318 152.941635 2.083 153.948761 0.801 153.959473 2.15 END IONS BEGIN IONS TITLE=CCMSLIB00010152214 PEPMASS=689.272 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=MCE-DRUG NAME=849675-66-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1 INCHI=InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46) INCHIAUX=AHJUHHDDCJQACA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152214 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152214 SCANS=22490 164.083298 57.827 165.091019 45.707001 173.521851 72.848999 173.527512 56.169998 179.107452 32.792999 333.111694 49.247002 348.134369 39.956001 541.245117 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152215 PEPMASS=689.272 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=MCE-DRUG NAME=849675-66-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1 INCHI=InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46) INCHIAUX=AHJUHHDDCJQACA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152215 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152215 SCANS=22491 164.083298 100.0 165.091019 79.041 173.52272 55.478001 333.111694 85.163002 348.134369 69.095001 END IONS BEGIN IONS TITLE=CCMSLIB00010152216 PEPMASS=689.272 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=MCE-DRUG NAME=849675-66-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1 INCHI=InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46) INCHIAUX=AHJUHHDDCJQACA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152216 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152216 SCANS=22492 173.521469 72.848999 173.527512 56.169998 179.107452 32.792999 541.245117 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152217 PEPMASS=689.272 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=MCE-DRUG NAME=849675-66-7 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1 INCHI=InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46) INCHIAUX=AHJUHHDDCJQACA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152217 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152217 SCANS=22493 173.521469 72.848999 179.107452 32.792999 541.245117 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152218 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152218 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152218 SCANS=22494 40.018272 0.284 41.026093 6.003 41.038673 0.437 42.033871 2.393 43.017933 0.408 43.05431 0.478 44.049541 8.574 45.033577 0.507 45.242798 0.507 51.023006 0.789 53.002151 0.31 53.038597 0.565 54.033882 0.387 55.017868 0.366 55.054214 2.049 55.523106 0.195 56.032299 0.217 56.049496 52.540001 56.052551 0.905 56.055828 0.44 57.033524 0.449 57.057312 1.728 58.065121 3.703 65.038605 1.187 67.041641 0.409 68.049294 2.857 70.065086 2.098 71.049187 0.385 71.072922 0.714 72.044441 0.203 72.080719 1.434 74.059975 1.364 77.038551 1.742 79.054222 0.296 80.049225 0.556 82.065025 5.486 83.072823 0.533 84.08065 4.014 86.059998 2.977 89.038597 0.412 90.046371 0.297 91.054199 1.847 93.033493 0.572 93.069801 0.835 95.049072 5.424 100.071289 0.207 100.075684 73.934998 100.079094 0.737 100.082237 0.921 100.087593 0.594 100.090775 0.451 101.083488 0.209 102.091316 0.889 103.054199 0.39 105.044708 0.255 109.064796 0.414 110.036171 0.207 111.044006 1.269 115.05426 0.431 116.049522 0.715 117.057343 1.005 119.049187 1.215 121.028397 0.827 121.064743 1.924 122.03627 0.646 123.044022 2.611 128.049515 0.453 128.062073 0.442 129.057358 0.333 129.069824 0.589 130.065186 2.98 134.060196 0.455 136.051865 0.893 137.059784 1.721 139.054291 1.536 140.049515 0.762 140.062164 0.155 141.069901 0.26 144.044403 0.171 145.06485 0.175 149.059647 0.171 149.715897 0.882 149.717728 0.43 150.046463 1.047 150.067719 0.554 151.054321 0.807 151.075378 2.943 152.049622 0.264 152.062134 4.335 153.057358 0.538 153.069962 0.484 154.065125 1.219 154.946915 0.425 155.073029 0.259 156.080917 2.546 161.038528 0.206 162.046432 0.226 163.054291 3.904 164.049561 0.868 164.062119 2.606 165.057434 0.206 165.070053 4.298 166.065292 1.9 166.077896 1.194 167.07312 20.653999 167.085739 3.076 168.080963 4.958 169.064941 1.17 170.060287 0.177 173.514999 0.282 173.517883 0.322 173.522018 0.443 173.524475 0.592 173.527206 0.529 173.531525 0.352 174.0466 0.402 175.04187 0.204 175.054214 0.245 176.062256 1.459 177.057495 0.69 177.070084 1.36 178.065308 2.52 178.07785 0.43 179.06041 0.196 179.073151 5.638 180.076233 0.163 180.080978 8.372 180.102066 12.17 181.088776 0.665 182.096771 1.334 183.068146 5.029 184.075912 6.518 188.049622 0.971 189.057449 1.221 189.070068 0.443 190.065262 9.073 191.07312 18.6 192.080948 11.419 193.088791 20.250999 194.083359 0.192 194.086121 0.405 194.096603 66.806999 194.107071 0.442 194.117966 0.974 195.080872 0.168 196.075958 6.683 198.046646 0.174 198.091476 0.568 200.062241 0.253 201.057541 0.489 202.065491 0.279 203.073181 1.61 204.08107 6.088 205.088882 0.924 206.11792 8.131 207.068237 2.363 208.112244 0.381 208.133636 0.5 209.084076 0.221 209.104614 0.162 210.091629 4.051 212.107254 1.325 220.076279 1.124 220.112274 0.166 221.084259 1.127 222.075241 0.207 222.078842 0.806 222.081406 0.555 222.091721 100.0 222.101944 0.41 222.104431 0.529 222.108047 0.245 222.111725 0.17 224.107513 1.249 224.115372 0.455 224.128448 89.447998 224.141586 0.551 228.0811 0.289 229.076294 0.303 230.084274 0.414 230.096985 0.167 231.092026 0.317 232.100143 0.171 236.107208 1.165 240.101913 0.543 247.12352 0.777 248.107468 0.54 265.133972 0.172 266.118408 0.305 283.137329 0.339 283.144714 22.113001 407.197083 23.714001 END IONS BEGIN IONS TITLE=CCMSLIB00010152219 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152219 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152219 SCANS=22495 42.033787 4.598 44.049477 9.318 45.242798 0.975 53.002151 0.597 53.03846 0.942 55.017811 0.683 55.054134 3.937 56.049385 82.282997 56.052551 1.739 56.055828 0.846 57.033455 0.614 57.057175 1.927 58.06506 7.115 65.038651 0.691 67.041603 0.785 68.049294 5.488 70.064995 4.031 71.049202 0.571 72.080605 2.755 74.059944 2.621 77.038445 0.611 80.049225 1.069 82.064987 10.54 83.072823 1.025 84.08062 7.711 86.059929 5.72 91.054108 3.548 93.033569 0.546 93.069748 1.604 95.048988 10.422 100.075607 100.0 100.082321 1.77 100.087593 1.141 100.090775 0.867 102.091316 1.708 103.054222 0.75 109.064835 0.794 111.043991 2.438 119.049179 2.334 121.028275 1.351 121.064713 3.696 122.036362 1.242 123.044006 5.017 129.069824 1.131 130.065109 2.471 136.051773 1.715 137.059891 2.236 150.067719 1.064 151.075378 5.655 154.065079 2.342 154.946915 0.816 156.080963 4.892 166.065338 0.753 167.072922 2.8 167.086288 1.524 168.080994 9.525 173.514999 0.541 173.517883 0.619 173.523209 1.121 173.527206 1.017 173.531525 0.676 179.072739 0.688 180.081268 4.117 180.102142 23.075001 182.096863 2.563 183.068192 9.662 184.075943 12.523 192.081421 1.497 193.088882 3.353 194.096725 47.318001 194.118027 1.872 196.075974 12.84 198.091492 1.091 204.081192 2.978 205.088852 0.665 206.11792 15.621 207.068512 2.016 208.112152 0.732 208.133636 0.96 210.091644 7.782 212.107193 2.545 220.077042 0.543 221.085114 1.033 222.091827 60.907001 224.128479 79.063004 236.107162 2.238 240.101913 1.043 247.123444 1.492 248.107651 1.038 266.118713 0.587 283.144806 28.797001 407.197083 45.562 END IONS BEGIN IONS TITLE=CCMSLIB00010152220 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152220 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152220 SCANS=22496 42.033787 4.598 44.049438 9.318 53.002151 0.597 53.03846 0.942 55.017811 0.683 55.054134 3.937 56.049374 82.282997 56.052551 1.739 56.055828 0.846 57.033455 0.614 57.057175 1.927 58.064991 7.115 65.038651 0.691 67.041603 0.785 68.049294 5.488 70.064972 4.031 71.049202 0.571 72.080605 2.755 74.059875 2.621 77.038445 0.611 80.049225 1.069 82.064949 10.54 83.072823 1.025 84.080612 7.711 86.059875 5.632 91.054108 3.548 93.033569 0.546 93.069748 1.604 95.048981 10.422 100.075546 100.0 100.082397 1.77 100.087486 1.093 100.090775 0.867 102.091331 0.656 103.054222 0.75 109.064835 0.794 111.043991 2.438 119.049179 2.334 121.028275 1.351 121.064651 3.696 122.036362 1.242 123.044029 5.017 129.069824 1.131 130.065109 2.471 136.051773 1.715 137.059921 2.236 151.075333 5.378 154.065079 2.342 154.946915 0.816 156.080963 4.892 166.065338 0.753 167.072922 2.8 167.086288 1.524 168.080994 9.525 173.517883 0.619 173.522415 1.105 179.072739 0.688 180.081268 4.117 180.102051 3.522 182.096863 2.563 183.068222 9.662 184.076035 12.523 192.081421 1.497 193.088882 3.353 194.096725 47.318001 196.076141 8.675 198.090637 0.586 204.081192 2.978 205.088852 0.665 206.118332 0.809 207.068512 2.016 208.112152 0.732 208.133698 0.67 210.091797 3.768 220.077042 0.543 221.085114 1.033 222.092117 13.986 224.128357 1.431 END IONS BEGIN IONS TITLE=CCMSLIB00010152221 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152221 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152221 SCANS=22497 44.049534 5.624 56.049496 10.362 58.065151 4.631 70.065071 1.128 74.060028 2.153 82.065109 3.664 84.080727 0.657 86.059967 6.162 95.04908 0.734 100.075653 100.0 100.082237 1.725 100.087692 1.229 102.091316 1.84 121.064972 0.952 123.043877 1.014 137.059845 1.034 150.067719 1.146 151.07547 6.091 168.080948 1.646 173.523987 1.208 173.527206 1.095 180.102112 24.858 183.068085 2.475 184.075836 8.004 194.096634 5.681 194.117844 2.016 196.075821 13.832 198.091949 1.175 206.117905 16.827999 208.133606 1.034 210.091644 8.384 212.107071 2.742 222.091751 65.611 224.128418 85.169998 236.107162 2.411 240.101898 1.048 247.123444 1.608 248.107651 1.118 266.118713 0.632 283.144653 31.021 407.196686 10.719 END IONS BEGIN IONS TITLE=CCMSLIB00010152222 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152222 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152222 SCANS=22498 44.049549 2.437 45.242798 2.139 56.04945 2.176 58.065132 2.832 86.060013 3.263 100.075668 36.291 151.075211 3.317 173.514999 1.187 173.531525 1.483 180.102249 14.827 184.075653 3.07 194.118423 1.945 196.076065 9.061 206.117905 11.738 210.0914 4.751 212.107513 2.125 222.091827 48.596001 224.128571 89.789001 240.101913 2.29 283.144958 54.82 407.197144 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152223 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152223 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152223 SCANS=22499 42.033794 4.598 44.049435 9.318 53.002151 0.597 53.03846 0.942 55.017811 0.683 55.054119 3.937 56.04937 82.282997 56.052551 1.739 56.054298 1.446 56.055828 0.846 57.033455 0.614 57.057175 1.927 58.065002 7.115 65.038651 0.691 67.041603 0.785 68.049278 5.488 70.064957 4.031 71.049202 0.571 72.080605 2.755 74.059875 2.621 77.038445 0.611 80.049225 1.069 82.064949 10.54 83.072823 1.025 84.08062 7.711 86.059875 5.632 91.054108 3.548 93.033569 0.546 93.069748 1.604 95.048981 10.422 100.075546 100.0 100.082397 1.77 100.087486 1.093 100.090775 0.867 102.091331 0.656 103.054222 0.75 109.064835 0.794 111.043991 2.438 119.049179 2.334 121.028275 1.351 121.064651 3.696 122.036362 1.242 123.044006 5.017 129.069824 1.131 130.065109 2.471 136.051773 1.715 137.059921 2.236 151.075317 5.378 154.065079 2.342 154.946915 0.816 156.080917 4.892 166.065338 0.753 167.072922 2.8 167.086288 1.524 168.080978 9.525 173.522415 1.105 179.072739 0.688 180.081268 4.117 180.102051 3.522 182.096863 2.563 183.068207 9.662 184.076004 12.523 192.081421 1.497 193.088882 3.353 194.096725 47.318001 196.076111 8.675 198.090637 0.586 204.081192 2.978 205.088852 0.665 206.118332 0.809 207.068512 2.016 208.112152 0.732 208.133698 0.67 210.091797 3.768 220.077042 0.543 221.085114 1.033 222.092102 13.986 224.128357 1.431 END IONS BEGIN IONS TITLE=CCMSLIB00010152224 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152224 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152224 SCANS=22500 44.049557 5.624 56.049534 10.362 58.06517 4.631 70.065071 1.128 74.060028 2.153 82.065109 3.664 84.080727 0.657 86.06002 6.162 95.04908 0.734 100.075691 100.0 100.082237 1.725 100.087692 1.229 102.091316 1.84 121.064972 0.952 123.043877 1.014 137.059845 1.034 150.067719 1.146 151.075439 6.091 168.080948 1.646 173.523987 1.208 180.102112 24.858 183.068237 2.475 184.075851 8.004 194.096558 5.681 194.117844 2.016 196.075821 13.832 198.091949 1.175 206.117905 16.827999 208.133606 1.034 210.09169 8.384 212.107071 2.742 222.091736 65.611 224.128403 85.169998 236.107162 2.411 240.101898 1.048 247.123444 1.608 248.107651 1.118 266.118713 0.632 283.144592 31.021 407.19632 10.719 END IONS BEGIN IONS TITLE=CCMSLIB00010152225 PEPMASS=407.197 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=MCE-DRUG NAME=carvedilol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1[nH]2 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152225 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152225 SCANS=22501 44.049549 2.437 45.242798 2.139 56.04945 2.176 58.065132 2.832 86.060013 3.263 100.075684 36.291 151.075211 3.317 173.53125 1.483 180.102219 14.827 184.075653 3.07 194.118423 1.945 196.076065 9.061 206.117844 11.738 210.0914 4.751 212.107513 2.125 222.091812 48.596001 224.128525 89.789001 240.101913 2.29 283.144867 54.82 407.196869 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152231 PEPMASS=184.079 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=MCE-DRUG NAME=UNII-3K6270MG59 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@@H]1OCCc2c1scc2 INCHI=InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1 INCHIAUX=ABDDQTDRAHXHOC-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152231 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152231 SCANS=22507 41.038612 1.245 42.033779 7.737 43.017902 0.245 44.049438 8.92 44.051666 0.257 44.979401 12.073 45.987137 0.405 46.994987 1.639 50.015148 0.514 51.02298 3.487 52.030769 0.197 53.038616 8.335 55.017906 0.381 55.054142 1.051 55.934418 0.313 56.049381 1.254 56.942287 0.184 57.987247 0.306 58.065022 1.343 58.99498 4.008 59.036446 0.385 61.010601 0.323 62.015102 0.526 62.018375 2.031 62.989758 0.491 63.022938 3.475 65.038574 34.248001 65.040611 0.343 66.046417 5.29 67.041512 0.639 67.054184 16.589001 68.049316 1.166 68.97934 1.466 70.064857 0.334 70.957672 0.739 70.994965 1.094 72.937119 1.566 73.010658 0.127 77.038551 2.831 78.046356 2.121 79.021072 2.608 79.054184 17.888 79.056282 0.345 80.049377 1.223 81.069847 5.057 81.987122 0.222 82.064896 0.318 82.995003 0.138 84.002846 2.265 85.010559 4.993 88.914383 0.214 89.038574 2.298 90.033882 0.378 90.046425 1.681 90.947716 0.163 91.049843 0.154 91.05423 88.532997 91.056808 1.298 91.060173 0.47 92.049469 0.415 92.062035 2.546 93.057358 0.421 93.069839 0.398 94.065002 1.657 94.994942 0.196 95.049133 12.672 96.002869 0.189 97.003586 0.263 97.010635 34.967999 97.013924 0.459 97.017601 0.345 98.018333 1.026 99.026207 6.86 102.046432 0.736 103.054192 1.461 104.04953 0.428 104.062004 0.504 105.044716 1.998 105.057121 0.386 105.069801 0.566 106.065079 2.353 107.072929 0.638 108.002823 1.029 108.080856 0.339 109.010651 2.165 109.064865 0.637 110.005928 0.318 110.018501 6.732 111.021759 0.224 111.026299 38.994999 111.034393 0.454 114.487427 0.252 114.986038 1.125 115.05423 1.572 115.981148 0.365 116.479752 0.369 116.909241 0.687 117.057335 3.615 118.065132 5.621 119.049255 0.15 119.06041 0.243 120.056946 0.231 120.080818 1.169 121.010658 0.35 121.088531 0.394 122.01857 0.545 122.096413 0.925 123.026283 59.285 123.028503 0.707 123.031593 0.421 123.034813 0.338 123.037094 0.318 123.492897 1.333 123.991386 2.287 124.021591 0.627 125.005684 0.204 125.041985 63.426998 125.044243 0.289 125.047478 0.547 125.050865 0.758 125.063362 0.406 127.02121 12.826 130.065186 0.775 131.072922 0.397 132.080841 8.99 133.010742 0.203 133.088669 7.614 134.006012 0.448 134.01857 14.166 134.021652 0.142 134.096542 0.879 134.919815 0.936 135.026367 100.0 135.028763 1.403 135.032425 0.759 135.03598 0.49 136.021698 5.336 137.02977 1.039 137.042038 9.052 137.054535 0.282 138.013474 0.148 138.037323 2.609 139.045135 4.152 139.057007 0.294 140.052841 0.257 141.036987 4.984 144.988052 0.572 146.481445 0.519 149.029434 0.43 149.042145 1.897 149.71199 0.189 149.714432 0.353 149.718414 0.41 150.03746 7.003 150.951157 0.95 151.045166 5.951 153.036972 22.476 154.068649 0.559 164.052948 0.776 165.060806 0.385 166.068741 15.838 167.954147 0.434 168.961884 1.423 169.055832 0.506 173.521332 0.37 173.523346 0.296 184.040802 0.529 184.049225 0.515 184.079422 87.396004 184.118164 0.521 END IONS BEGIN IONS TITLE=CCMSLIB00010152232 PEPMASS=184.079 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=MCE-DRUG NAME=UNII-3K6270MG59 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@@H]1OCCc2c1scc2 INCHI=InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1 INCHIAUX=ABDDQTDRAHXHOC-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152232 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152232 SCANS=22508 41.038513 1.424 42.033779 8.853 44.049438 10.206 44.051666 0.294 44.979301 8.536 45.987137 0.463 46.99493 1.875 53.038456 0.986 55.054104 1.203 56.049381 1.435 58.065022 1.537 58.994884 3.497 59.036446 0.441 61.010601 0.37 62.018375 2.324 62.989758 0.562 65.038445 7.66 66.046387 0.532 67.041512 0.732 67.054092 7.973 68.049316 1.334 70.064857 0.382 70.957672 0.845 70.994865 1.225 72.937027 0.701 77.038452 1.718 78.046272 1.468 79.021072 2.984 79.054085 7.568 80.049324 1.399 81.069702 1.562 82.064896 0.364 85.010506 5.713 91.054115 42.980999 91.060051 0.537 92.061951 1.112 93.057358 0.482 93.069839 0.455 94.065002 1.896 95.049042 4.898 97.003586 0.301 97.010551 27.339001 97.017601 0.395 98.018333 1.174 99.026207 7.849 103.054199 1.671 104.04953 0.489 104.062004 0.576 105.044601 0.69 105.057121 0.441 105.069801 0.648 106.065071 2.692 107.072937 0.73 108.080856 0.388 109.010544 1.148 110.018463 4.617 111.02626 26.291 111.034393 0.52 114.487427 0.288 114.986038 1.288 115.054199 1.063 115.981148 0.417 116.479752 0.422 116.909256 0.786 117.057343 4.136 118.065125 6.432 120.080818 1.338 121.088531 0.451 122.018616 0.624 122.096443 0.934 123.026283 25.545 123.034813 0.387 123.037094 0.364 123.492897 1.525 123.991386 2.617 124.021622 0.717 125.041954 47.955002 125.050865 0.867 125.063362 0.464 127.02121 14.676 131.072922 0.454 132.080856 10.286 133.088669 8.712 134.018585 6.13 134.096603 0.67 134.919785 1.071 135.026321 51.657001 135.035965 0.56 136.021744 5.533 137.02977 1.188 137.042038 10.358 137.054535 0.322 138.037323 2.985 139.045135 4.75 139.057007 0.337 140.052841 0.294 141.036987 5.702 144.988052 0.655 146.481445 0.594 149.029434 0.493 149.042145 2.171 150.03746 8.013 150.951157 1.087 151.045166 6.809 153.036972 25.716999 154.068649 0.639 164.052948 0.888 165.060806 0.44 166.068741 18.122 167.954147 0.497 168.961884 1.628 169.055832 0.579 173.521332 0.423 173.523346 0.339 184.040802 0.605 184.049225 0.59 184.079422 100.0 184.118164 0.596 END IONS BEGIN IONS TITLE=CCMSLIB00010152233 PEPMASS=184.079 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=MCE-DRUG NAME=UNII-3K6270MG59 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@@H]1OCCc2c1scc2 INCHI=InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1 INCHIAUX=ABDDQTDRAHXHOC-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152233 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152233 SCANS=22509 41.038513 3.314 42.033775 20.597 44.049423 23.746 44.97929 19.861 45.987137 1.077 46.994896 4.363 53.038456 2.293 55.054104 2.799 56.049362 3.339 58.065048 1.516 58.994881 8.137 59.036446 1.026 61.010601 0.86 62.01836 4.107 62.989758 1.307 65.038437 17.820999 66.046387 1.238 67.041512 1.702 67.054085 18.549999 68.049301 3.104 70.064857 0.888 70.957672 1.966 70.994843 2.85 72.937027 1.631 77.038452 3.997 78.046272 3.417 79.054077 17.607 80.049324 3.255 81.069702 3.635 85.010513 10.794 91.054115 100.0 91.060051 1.25 92.061951 2.588 93.057358 1.121 93.069839 1.06 94.065018 4.412 95.049034 11.397 97.010551 63.606998 97.017082 0.86 98.018333 2.731 99.02623 11.818 103.05423 3.889 104.04953 1.138 104.062004 1.341 105.044601 1.605 105.057121 1.026 105.069878 1.507 106.065063 6.264 107.07299 1.699 108.080856 0.903 109.010544 2.671 110.018463 10.742 111.026299 38.539001 115.054192 2.473 116.909256 1.83 117.057304 9.623 118.06514 14.965 120.080833 3.113 121.088531 1.049 122.018616 1.452 122.096436 2.174 123.026321 41.507999 124.021622 1.669 125.042038 17.886999 127.021515 1.407 131.072922 1.056 132.080917 23.931999 133.088821 6.391 134.018585 14.262 134.096603 1.558 134.9198 1.513 135.026459 25.993999 136.021744 12.873 137.029694 0.908 137.041977 2.802 138.037338 6.946 139.045227 9.944 141.037125 3.137 149.029434 1.146 150.03746 18.643 151.045227 6.29 164.052933 1.241 173.521332 0.984 END IONS BEGIN IONS TITLE=CCMSLIB00010152234 PEPMASS=184.079 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=MCE-DRUG NAME=UNII-3K6270MG59 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@@H]1OCCc2c1scc2 INCHI=InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1 INCHIAUX=ABDDQTDRAHXHOC-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152234 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152234 SCANS=22510 42.033798 5.873 44.049458 18.848 44.051666 0.57 44.979446 1.237 46.995125 0.611 56.049389 1.641 58.065006 2.437 58.994892 2.188 62.018414 4.498 65.038528 1.613 67.054169 1.579 68.049347 1.523 70.994904 1.441 79.021088 3.149 79.054184 1.122 82.064896 0.705 85.010513 11.059 91.054138 13.032 94.064919 0.576 95.04911 0.546 97.003586 0.582 97.010559 18.031 97.018082 0.765 99.026207 15.195 103.054138 1.558 105.069687 0.805 106.065132 0.669 107.072853 0.955 111.02626 50.896 111.034393 1.006 114.487427 0.557 114.986038 2.493 115.054268 1.684 115.981148 0.808 116.479752 0.818 117.057335 2.557 118.065094 3.52 120.080803 1.098 122.096451 0.849 123.026283 49.451 123.034813 0.748 123.492966 1.516 123.99144 2.381 125.041969 92.834999 125.050865 1.679 125.063362 0.899 127.021233 22.811001 132.080795 13.296 133.088669 16.865999 134.018631 2.189 134.096588 0.737 134.919785 2.073 135.026337 100.0 135.036041 1.085 136.021744 2.125 137.029785 2.301 137.042053 20.052 137.054535 0.624 138.03717 1.468 139.04512 9.196 139.057007 0.652 140.052841 0.569 141.036987 11.039 149.04216 4.202 150.037445 3.934 150.951202 1.514 151.045181 13.182 153.037003 23.466999 154.068863 0.867 164.052963 1.719 165.060806 0.852 166.068832 19.784 167.954147 0.961 168.961868 1.175 169.055969 1.12 184.079514 45.814999 END IONS BEGIN IONS TITLE=CCMSLIB00010152235 PEPMASS=184.079 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=MCE-DRUG NAME=UNII-3K6270MG59 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC[C@@H]1OCCc2c1scc2 INCHI=InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1 INCHIAUX=ABDDQTDRAHXHOC-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152235 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152235 SCANS=22511 42.033783 0.665 44.049438 8.233 56.049446 0.326 58.065022 1.537 62.018303 0.828 79.021065 2.984 85.01049 2.811 91.054138 1.185 97.010559 2.894 99.026169 3.411 111.026215 15.697 115.054108 0.537 117.05777 0.365 118.065056 0.407 120.080803 0.315 123.026237 15.143 123.037094 0.364 123.492859 1.525 123.991364 2.617 125.041924 39.039001 127.021179 14.676 132.08075 3.386 133.088593 4.126 135.026276 34.772999 135.035858 0.35 137.0298 0.662 137.042023 8.49 138.037476 0.399 139.044968 1.474 141.036896 2.78 144.988052 0.655 146.481445 0.594 149.04213 1.633 150.037521 0.6 150.951126 1.087 151.04509 3.636 153.036957 25.716999 154.068497 0.639 164.052948 0.421 166.068695 18.122 168.961899 1.628 169.055679 0.491 173.523346 0.339 184.040802 0.605 184.049225 0.59 184.079391 100.0 184.118164 0.596 END IONS BEGIN IONS TITLE=CCMSLIB00010152236 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152236 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152236 SCANS=22512 40.018272 0.224 41.026077 4.221 41.038597 0.804 42.033848 6.167 43.054317 0.168 44.049515 2.302 45.033428 4.279 49.016918 0.286 54.033859 0.539 55.041683 0.285 56.049477 25.334999 56.964718 1.629 57.05719 5.269 58.065018 0.524 62.989929 0.296 63.997765 0.35 68.049309 1.115 69.057106 0.378 69.486519 0.296 70.065025 19.231001 70.069374 0.41 70.071846 0.386 71.07283 0.428 72.044395 0.225 72.080711 4.131 74.059708 0.47 76.998245 0.611 78.491814 0.432 79.02095 1.318 82.065018 0.337 84.080643 2.403 86.003479 1.524 86.059875 4.451 86.096313 0.727 87.06765 4.4 88.075401 0.724 95.008743 0.472 96.080391 0.506 99.487816 0.426 100.07563 88.063004 100.079605 0.886 100.082481 1.034 100.087257 0.852 100.090683 0.509 106.999908 0.292 108.01123 3.005 108.493225 1.227 108.995186 0.828 113.50663 0.304 114.087814 0.321 114.091393 25.184 116.00502 1.33 119.918961 0.348 122.511841 1.051 134.026917 0.949 137.001709 0.363 137.929703 0.271 143.508316 0.319 146.006836 1.117 149.705994 0.272 149.714279 0.227 149.716736 0.404 152.037582 4.473 152.513245 0.339 154.946976 0.465 165.521484 1.064 174.526657 1.481 175.028168 0.317 175.524368 0.307 196.02092 0.708 196.06395 100.0 196.106766 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010152237 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152237 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152237 SCANS=22513 41.03857 0.804 42.033779 6.167 44.049419 1.876 45.033398 4.279 49.016918 0.286 56.049366 10.72 56.964653 1.629 57.05719 5.269 58.064949 0.524 68.04924 1.115 69.057106 0.378 70.064919 19.231001 70.069374 0.41 70.071846 0.386 71.072723 0.428 72.080589 2.447 74.059708 0.47 76.998123 0.485 79.02095 1.318 82.064926 0.337 84.080559 2.403 86.00338 1.524 86.059875 4.451 86.096222 0.727 87.06765 4.4 88.075401 0.724 95.008644 0.472 96.080391 0.506 99.487816 0.426 100.07547 56.355999 100.082649 1.034 100.087257 0.852 100.090683 0.509 106.999908 0.292 108.011169 3.005 108.493187 1.227 108.995186 0.828 114.091171 12.795 116.00502 1.33 122.511734 0.79 134.026779 0.949 137.001709 0.363 137.929703 0.271 143.508316 0.319 146.006836 1.117 149.705994 0.272 152.037521 3.27 152.513245 0.339 154.946976 0.465 165.521484 1.064 174.526657 1.481 175.028168 0.317 175.524368 0.307 196.02092 0.708 196.06395 100.0 196.106766 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010152238 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152238 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152238 SCANS=22514 41.038578 1.947 42.033806 14.93 44.049458 4.543 45.033463 10.359 56.049397 25.955 56.964684 3.944 57.057217 12.756 58.064999 1.27 68.049309 2.699 70.06498 46.558998 70.069595 0.641 70.07193 0.862 71.072891 1.036 72.080643 5.925 76.998123 1.174 79.021202 1.007 82.064926 0.816 84.080681 5.407 86.003441 3.69 86.059929 10.777 86.096367 1.163 87.067734 10.652 95.008644 1.142 96.080391 0.978 100.0756 100.0 100.082573 1.817 100.087418 1.116 100.090836 0.928 108.011292 1.586 108.493118 1.123 108.995377 0.949 114.091316 10.509 122.512047 0.797 134.027359 0.701 137.929703 0.657 152.03772 1.45 196.064041 1.043 END IONS BEGIN IONS TITLE=CCMSLIB00010152239 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152239 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152239 SCANS=22515 45.033329 0.635 49.016918 0.286 70.064842 1.003 79.020889 1.318 88.075401 0.533 100.075417 10.508 106.999908 0.292 108.011093 1.047 114.091141 4.188 116.004959 1.33 134.026505 0.32 137.001709 0.363 143.508316 0.319 146.006836 1.117 149.705994 0.272 152.037491 2.082 152.513245 0.339 154.946976 0.465 165.521484 1.064 174.526657 1.481 175.028168 0.317 175.524368 0.307 196.02092 0.708 196.06395 100.0 196.106766 0.619 END IONS BEGIN IONS TITLE=CCMSLIB00010152240 PEPMASS=196.064 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=MCE-DRUG NAME=4432-31-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=S(=O)(O)CCN1CCOCC1 INCHI=InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHIAUX=SXGZJKUKBWWHRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152240 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152240 SCANS=22516 41.038555 0.513 42.033722 5.542 44.049351 1.85 45.033337 6.514 56.049286 6.812 56.964561 0.973 57.057091 2.556 58.064892 0.783 68.04911 1.003 69.057106 0.67 70.064857 29.747 70.069229 0.727 70.071762 0.686 71.07254 0.666 72.080437 1.379 74.059708 0.835 79.020912 1.019 84.080444 4.264 86.00322 1.071 86.059746 3.421 86.09613 1.29 87.067566 7.479 88.075401 1.284 96.080391 0.898 99.487816 0.755 100.075386 100.0 100.08271 1.834 100.087173 1.512 100.090569 0.903 108.011169 5.332 108.49321 2.178 108.995094 1.469 114.091133 22.705 116.005142 1.083 122.511604 1.402 134.026703 1.684 152.037491 5.802 196.063965 17.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010152246 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152246 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152246 SCANS=22522 41.267502 0.242 42.033943 1.077 52.027962 0.158 56.049553 0.127 58.065193 0.554 58.78019 0.065 59.771301 0.075 60.275127 0.083 61.01083 0.14 62.018517 0.219 63.023003 1.249 65.038666 0.137 68.049492 0.101 70.065201 0.16 75.022934 0.091 78.292473 0.127 82.302902 0.181 86.01519 0.322 87.02301 0.888 88.030914 0.075 89.038681 0.54 91.054253 1.446 98.015198 0.168 99.022995 0.08 102.046532 0.141 105.070511 0.117 108.080673 0.173 110.015259 0.269 111.023026 0.81 113.038696 0.474 114.046516 0.155 115.054337 10.632 115.056374 0.171 117.057343 0.12 118.056549 0.122 118.065186 2.728 119.999527 0.19 120.080887 0.474 121.08844 0.121 122.015205 0.627 123.02301 0.279 126.046547 0.303 128.062164 0.441 131.999542 0.241 134.015259 0.366 134.096603 1.87 134.107788 0.119 135.023026 0.706 137.038773 0.491 137.927856 0.2 138.034103 0.071 138.046555 0.228 139.054352 9.036 139.056808 0.169 139.923294 0.171 140.049637 0.596 140.062195 0.164 141.07016 0.074 142.065216 0.076 143.999435 0.136 146.015228 0.648 147.023132 0.241 149.038651 0.105 149.707474 0.144 149.712143 0.097 149.714996 0.409 149.716797 0.449 149.720444 0.173 149.722672 0.134 149.729385 0.099 150.046555 1.485 151.054367 0.33 152.06218 2.218 152.95192 0.129 153.057251 0.092 153.070053 0.382 154.94754 0.132 157.891098 0.119 158.015213 0.298 158.096298 0.137 159.023026 0.327 161.038757 1.42 162.04657 1.365 163.054398 18.254 163.057526 0.198 163.062241 0.1 164.049683 0.565 164.054077 0.086 164.062225 21.198999 164.070328 0.156 165.05722 0.094 165.059509 0.249 165.061829 0.591 165.070053 100.0 165.073364 1.341 165.077682 0.754 165.080688 0.369 165.082993 0.157 166.065353 0.882 166.077927 6.01 167.073242 0.335 167.0858 0.721 167.999695 0.636 168.05722 0.667 168.081009 0.136 169.007507 0.253 169.065079 0.523 170.015366 0.953 171.023224 0.193 172.030884 0.076 172.913757 0.232 173.518311 0.148 173.5215 0.098 173.523895 0.216 173.525909 0.163 173.528229 0.129 174.046707 0.474 175.041977 0.083 175.054596 0.152 175.901672 0.134 176.062378 0.208 177.057632 0.626 178.065536 0.273 178.078079 0.742 179.073288 0.187 179.0858 0.394 179.999466 0.084 180.080719 0.412 180.093933 0.33 181.088882 0.237 182.015289 0.172 183.023132 0.121 183.080734 0.341 184.112839 0.141 185.038864 0.408 186.046677 0.201 187.054504 1.405 188.049652 0.112 188.062439 0.244 189.070145 1.739 190.065369 1.372 190.077835 0.118 190.924133 0.572 191.073196 1.126 191.085632 0.1 192.060623 0.143 192.070923 0.081 192.081009 16.816999 193.088882 10.486 194.015167 0.09 194.096695 1.933 195.104446 0.357 196.0522 0.094 197.038803 0.075 198.046707 0.451 199.054596 0.164 200.062332 0.804 201.070221 0.189 202.078003 1.526 203.085587 0.117 204.081024 0.144 204.093704 0.089 205.076538 0.141 205.088928 0.111 206.084579 0.149 206.096832 0.709 207.092285 0.425 207.104645 5.843 208.094131 0.132 208.097534 0.193 208.100739 0.591 208.10318 0.339 208.112411 87.714996 208.12146 0.612 208.124069 0.491 208.127487 0.147 208.130875 0.155 208.134033 0.087 209.03894 0.266 209.120209 0.545 210.046844 0.179 210.091995 0.077 210.128342 0.154 211.054657 1.296 212.049957 0.109 212.062469 0.595 213.070267 5.04 214.065613 0.308 214.078079 0.666 215.085953 7.679 216.081329 0.15 216.093857 1.372 217.088989 0.164 217.10199 0.141 218.084213 0.093 218.097168 0.267 219.091995 0.624 220.099884 0.939 221.107849 1.73 222.046768 0.207 222.115723 0.558 223.054459 0.147 223.123611 0.205 224.062454 1.335 225.057785 0.075 225.070206 1.008 226.065186 0.087 226.078064 8.896 227.073288 0.311 227.085846 0.662 228.080704 0.081 228.093826 0.773 229.088913 0.117 229.101761 0.589 230.096771 0.119 231.023346 0.096 232.03093 0.191 233.03894 0.961 234.046753 0.74 234.115585 0.269 234.128174 0.685 235.054565 3.254 235.095078 0.126 235.109451 0.179 235.112289 0.163 235.123352 25.834 235.134659 0.112 235.137207 0.192 236.049789 0.105 236.062408 1.967 236.131302 1.739 237.070175 11.391 237.077301 0.082 237.111984 0.135 237.139145 2.823 238.065552 0.303 238.078064 2.234 239.067276 0.092 239.071869 0.075 239.074417 0.234 239.085831 31.107 239.097275 0.097 239.100281 0.188 240.081146 1.302 240.093704 6.331 241.082443 0.078 241.089294 1.486 241.101501 37.926998 241.115952 0.201 241.130829 0.119 242.096771 1.299 242.109299 3.275 243.080917 0.137 243.104614 0.479 243.116226 0.21 244.112534 0.739 245.120544 0.365 248.062485 0.21 249.057663 0.146 249.070496 0.094 250.065598 0.153 250.078079 1.387 250.927765 0.389 251.073318 1.198 251.085861 0.202 251.1548 3.346 252.093689 0.192 253.089661 0.072 253.101669 0.208 254.096954 0.549 254.10878 0.071 255.104889 0.555 256.112396 0.438 257.120056 0.266 258.128082 0.519 260.144043 0.43 266.096954 0.081 267.104797 0.301 268.112579 2.433 269.120422 1.778 270.128296 2.3 271.136108 0.657 272.144073 0.337 282.115997 0.174 283.124451 0.468 284.130707 0.075 284.143921 5.099 284.18103 0.143 285.151764 4.179 286.159485 1.202 295.123718 0.08 296.132019 0.102 297.139282 3.881 298.147186 0.997 299.155121 1.24 311.154846 0.296 312.162445 0.301 313.085876 0.245 313.148499 0.342 313.161804 0.093 313.170319 62.521999 313.174103 0.246 313.187439 0.126 313.191711 0.405 313.198029 0.198 313.256989 0.278 314.178101 1.796 317.141418 0.419 327.1875 0.139 329.108643 0.533 329.127899 0.322 329.201508 74.086998 329.274872 0.47 329.293304 0.507 329.321472 0.218 END IONS BEGIN IONS TITLE=CCMSLIB00010152247 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152247 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152247 SCANS=22523 42.033936 0.665 56.049553 0.172 58.065197 0.748 61.01083 0.189 62.018517 0.295 70.065208 0.216 82.302902 0.244 91.054237 1.375 105.070511 0.159 108.080673 0.233 115.054642 0.224 118.056549 0.164 118.06517 2.162 120.080925 0.639 121.08844 0.163 134.096619 2.524 134.107788 0.16 137.927856 0.27 139.923294 0.231 152.062164 0.545 152.95192 0.174 153.069916 0.252 154.94754 0.178 157.891098 0.16 158.096146 0.185 164.062454 1.014 165.070129 14.419 166.077911 2.207 167.085907 0.973 172.913757 0.313 173.518311 0.2 173.52327 0.268 173.528229 0.174 175.901672 0.181 178.078354 0.396 179.085739 0.367 180.079376 0.201 180.095169 0.232 181.088867 0.204 183.080734 0.393 184.112839 0.191 190.924133 0.772 192.060623 0.192 192.081131 7.647 193.088989 6.038 194.096756 2.609 195.104477 0.481 202.078506 0.385 203.085449 0.158 206.096909 0.485 207.104706 2.71 208.112518 37.175999 209.120148 0.389 210.128571 0.207 215.08609 1.824 216.09407 0.981 217.102249 0.19 218.097382 0.347 220.100204 0.469 221.107986 2.335 222.115936 0.753 223.123611 0.277 226.078094 0.383 227.084854 0.155 228.09404 1.044 229.102036 0.78 230.096771 0.161 234.128265 0.248 235.095078 0.17 235.123642 8.718 236.131348 2.347 237.111984 0.183 237.139175 3.81 239.086777 1.125 240.093842 1.288 241.10173 9.214 241.130829 0.161 242.109238 1.635 243.115372 0.283 244.112686 0.822 245.120789 0.493 250.927765 0.525 251.154816 4.517 252.093918 0.192 254.097748 0.511 255.105255 0.709 256.112518 0.592 257.119965 0.36 258.128052 0.701 260.144043 0.58 268.112915 1.841 269.120544 1.81 270.128357 3.105 271.136108 0.886 272.144073 0.455 283.125732 0.544 284.144104 6.883 284.18103 0.194 285.151978 5.641 286.159668 1.622 297.139496 2.002 298.147369 1.346 299.155182 1.673 311.15509 0.399 312.162415 0.161 313.085876 0.33 313.170502 49.495998 313.174103 0.332 313.256989 0.376 314.178131 2.424 317.141418 0.565 327.1875 0.187 329.108643 0.72 329.127899 0.434 329.201508 100.0 329.274872 0.634 329.293304 0.684 329.321472 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010152248 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152248 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152248 SCANS=22524 42.033951 0.697 58.065205 1.249 61.01083 0.382 62.018604 0.597 70.065231 0.433 91.05426 1.127 118.065155 0.459 120.080933 0.603 134.096603 5.099 134.107788 0.324 152.95192 0.352 154.94754 0.36 165.070099 10.501 166.077866 2.001 167.085815 1.392 172.913895 0.506 173.518036 0.349 173.52327 0.54 175.901672 0.367 180.095047 0.468 184.112839 0.386 190.92482 0.534 192.081161 3.201 193.088943 8.121 194.096725 1.903 195.104691 0.559 206.096863 0.443 207.104675 3.449 208.112488 73.214996 209.119949 0.575 210.128433 0.419 215.086288 1.279 216.09375 0.745 217.102249 0.384 221.107742 1.007 223.123611 0.56 228.094559 0.515 229.102417 0.586 234.127747 0.473 235.123672 5.386 236.131317 4.743 237.111984 0.369 237.13913 7.697 239.087021 0.547 240.093628 0.727 241.101669 9.809 242.109375 1.251 244.112778 0.666 245.120789 0.995 251.15477 9.125 256.11264 0.574 258.128021 1.025 260.143799 1.173 268.113098 0.941 269.120483 0.893 270.128265 4.462 271.136047 1.791 272.143463 0.622 284.143982 10.594 284.181 0.391 285.151917 11.396 286.159576 3.277 298.147125 0.622 299.15509 3.38 313.085541 0.667 313.17041 100.0 313.256989 0.759 314.178162 4.898 317.140991 1.141 327.1875 0.378 329.201721 35.957001 END IONS BEGIN IONS TITLE=CCMSLIB00010152249 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152249 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152249 SCANS=22525 82.302902 0.244 172.913635 0.313 173.518555 0.2 190.923904 0.772 250.927765 0.525 313.174103 0.332 329.108643 0.72 329.127899 0.434 329.201447 100.0 329.274872 0.634 329.293304 0.684 329.321472 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010152250 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152250 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152250 SCANS=22526 42.033928 1.708 56.049553 0.441 58.065193 1.923 62.01841 0.602 70.065193 0.554 91.05423 3.535 105.070511 0.408 108.080673 0.6 115.054642 0.574 118.056549 0.422 118.06517 5.557 120.080917 1.643 121.08844 0.419 134.096634 5.973 137.927856 0.695 139.923294 0.594 152.062164 1.401 153.069916 0.648 157.891098 0.412 158.096146 0.474 164.062454 2.607 165.070145 37.055 166.077927 5.672 167.085983 2.501 173.528229 0.448 178.078354 1.018 179.085739 0.944 180.079376 0.516 180.095306 0.517 181.088867 0.525 183.080734 1.01 192.060623 0.494 192.081131 19.653 193.08902 15.516 194.096771 6.704 195.104355 1.237 202.078506 0.989 203.085449 0.406 206.096924 1.246 207.104721 6.964 208.112549 95.540001 209.1203 0.999 210.128754 0.412 215.086029 4.686 216.094193 2.522 218.097382 0.891 220.100204 1.204 221.108047 6.001 222.115936 1.936 226.078094 0.985 227.084854 0.398 228.093918 2.682 229.101883 2.005 230.096771 0.413 234.128754 0.638 235.095078 0.437 235.123627 22.403999 236.131424 3.227 237.139267 4.994 239.086716 2.892 240.093903 3.309 241.101761 23.679001 241.130829 0.413 242.109192 4.203 243.115372 0.728 244.11264 2.111 245.120773 0.789 251.155045 2.166 252.093918 0.494 254.097748 1.312 255.105255 1.823 256.112457 1.521 257.119965 0.924 258.128052 1.801 260.144379 1.015 268.112854 4.732 269.120575 4.651 270.128448 7.979 271.1362 2.236 272.144501 1.17 283.125732 1.397 284.144226 17.688999 284.181061 0.447 285.1521 10.923 286.159821 2.273 297.139496 5.146 298.14743 3.46 299.155304 2.409 311.15509 1.026 312.162415 0.414 313.086273 0.776 313.170624 100.0 313.256989 0.745 314.177979 1.001 317.141998 1.059 329.202118 2.063 END IONS BEGIN IONS TITLE=CCMSLIB00010152251 PEPMASS=329.201 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=MCE-DRUG NAME=Malachite green cation [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 INCHIAUX=VFCNQNZNPKRXIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152251 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152251 SCANS=22527 42.033951 0.697 58.065205 1.249 61.01083 0.382 62.018604 0.597 70.065231 0.433 91.05426 1.127 118.065155 0.459 120.080933 0.603 134.096603 5.099 134.107788 0.324 152.95192 0.352 154.94754 0.36 165.070175 10.501 166.077866 2.001 167.085815 1.392 172.913895 0.506 173.518036 0.349 175.901672 0.367 180.095047 0.468 184.112839 0.386 190.92482 0.534 192.081161 3.201 193.089005 8.121 194.096725 1.903 195.104691 0.559 206.096863 0.443 207.104675 3.449 208.112534 73.214996 209.119949 0.575 210.128433 0.419 215.086288 1.279 216.09375 0.745 217.102249 0.384 221.107742 1.007 223.123611 0.56 228.094559 0.515 229.102417 0.586 234.127747 0.473 235.123672 5.386 236.131317 4.743 237.111984 0.369 237.139191 7.697 239.087021 0.547 240.093628 0.727 241.10173 9.809 242.109375 1.251 244.112778 0.666 245.120789 0.995 251.154755 9.125 256.11264 0.574 258.128021 1.025 260.143799 1.173 268.113098 0.941 269.120483 0.893 270.128296 4.462 271.136047 1.791 272.143463 0.622 284.144012 10.594 284.181 0.391 285.151978 11.396 286.159576 3.277 298.147125 0.622 299.15509 3.38 313.085541 0.667 313.17041 100.0 313.256989 0.759 314.178162 4.898 317.140991 1.141 327.1875 0.378 329.201752 35.957001 END IONS BEGIN IONS TITLE=CCMSLIB00010152253 PEPMASS=261.196 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=MCE-DRUG NAME=ropinirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1 INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152253 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152253 SCANS=22529 41.038673 20.861 42.033916 0.343 43.054321 22.736 44.049538 11.793 46.995083 0.592 51.023006 1.112 51.940025 3.693 53.013485 0.353 54.033855 0.307 57.934826 0.72 58.065117 4.693 59.930267 6.104 61.010643 2.296 62.018494 1.672 63.022968 0.446 63.026363 0.304 65.038612 0.675 66.046402 0.343 67.934906 0.384 68.942703 3.579 69.950592 0.235 72.080742 29.534 72.083145 0.277 77.038589 1.46 77.940842 0.729 78.013397 0.287 79.021042 3.504 79.054253 2.79 83.92981 0.322 84.937653 0.585 86.096397 63.874001 86.098839 0.86 86.102791 0.45 89.038612 0.874 89.940842 0.427 90.046455 0.806 91.054253 1.154 92.049515 0.296 93.057327 0.274 95.049179 2.229 95.951462 0.195 96.920021 0.236 96.937691 0.498 98.935555 1.127 100.914841 0.36 102.12793 0.421 103.05426 2.065 104.049492 0.429 104.062126 0.552 104.910172 2.859 105.044777 0.243 105.069885 5.871 106.925865 2.176 114.127754 100.0 114.131477 0.8 114.133896 0.377 114.136375 1.088 114.141693 0.793 114.146461 0.721 114.948166 0.188 115.054268 2.292 116.946114 0.315 117.057304 5.683 117.05983 0.196 117.069748 0.548 122.920822 0.22 124.936394 1.983 128.946152 1.159 130.065277 1.347 130.925415 0.301 131.073074 0.713 132.080811 20.987 136.936462 0.324 137.954651 0.762 139.923508 0.412 146.956711 4.465 147.964661 0.187 149.713867 0.242 149.71611 0.743 149.720978 0.525 154.947067 5.174 155.965271 0.421 156.963028 1.121 160.075867 32.831001 160.936081 0.691 163.959473 0.199 164.967407 1.941 172.957809 1.032 173.524368 0.413 174.951874 3.23 175.959641 0.547 178.946747 0.948 182.942566 0.544 184.940155 1.166 192.962418 4.82 193.970093 3.478 199.953735 0.464 200.953461 1.698 214.95079 0.726 237.960266 1.809 261.130768 0.891 261.196625 31.509001 END IONS BEGIN IONS TITLE=CCMSLIB00010152254 PEPMASS=261.196 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=MCE-DRUG NAME=ropinirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1 INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152254 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152254 SCANS=22530 41.038506 1.355 43.054188 1.667 44.049393 3.547 58.064945 1.999 61.010525 2.445 62.01828 0.668 68.942451 0.814 72.080589 10.971 79.021042 3.73 86.09626 22.507999 86.102791 0.479 102.12793 0.448 103.054306 0.439 104.049469 0.44 104.910004 0.54 105.069756 3.875 106.92585 0.431 114.127716 100.0 114.136375 1.159 114.141693 0.844 114.146461 0.768 115.054176 1.707 117.057152 3.323 117.069534 0.569 124.936333 1.775 130.065735 0.454 132.080734 22.346001 137.954651 0.811 146.956604 1.047 149.720978 0.559 154.947037 4.809 155.965271 0.449 156.963028 1.193 160.075928 13.958 164.967484 1.203 172.957809 1.099 174.95195 2.792 175.959641 0.582 178.946854 1.009 182.942566 0.58 184.940155 1.242 192.962509 5.132 193.970093 3.704 199.953735 0.494 200.953461 1.808 214.95079 0.773 237.960266 1.926 261.130768 0.949 261.196625 33.548 END IONS BEGIN IONS TITLE=CCMSLIB00010152255 PEPMASS=261.196 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=MCE-DRUG NAME=ropinirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1 INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152255 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152255 SCANS=22531 41.038506 6.019 43.054188 7.406 44.049393 15.759 58.064945 8.882 61.010468 10.861 62.01828 2.969 68.942451 3.618 72.080559 48.742001 79.020981 16.573 86.096199 100.0 86.102791 2.129 103.054306 1.95 104.049469 1.957 104.910004 2.397 105.069756 17.216999 106.92585 1.913 114.127625 96.829002 115.054176 7.583 117.057152 14.764 117.069534 2.53 124.936333 7.887 130.065735 2.018 132.080719 99.278999 146.956604 4.652 154.947006 8.215 160.075851 28.129999 164.967484 5.343 178.946854 4.483 192.962616 3.162 END IONS BEGIN IONS TITLE=CCMSLIB00010152256 PEPMASS=261.196 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=MCE-DRUG NAME=ropinirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1 INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152256 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152256 SCANS=22532 61.010696 0.784 72.080811 1.526 79.021408 0.595 86.096489 6.539 102.127968 0.447 114.127892 100.0 114.146461 0.768 132.081024 1.592 137.954651 0.811 154.947174 4.809 155.965271 0.449 156.963318 1.193 160.076065 13.958 172.958023 1.03 174.95195 2.792 175.959641 0.582 184.940445 1.242 192.962662 5.132 193.970261 1.343 261.19696 8.006 END IONS BEGIN IONS TITLE=CCMSLIB00010152257 PEPMASS=261.196 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=MCE-DRUG NAME=ropinirole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1 INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152257 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152257 SCANS=22533 86.096092 1.8 102.127884 0.744 114.127464 100.0 114.136375 1.922 114.141693 1.401 149.720978 0.927 154.946808 4.493 156.962631 1.442 160.075577 6.355 172.957611 1.823 182.942566 0.962 184.93985 1.928 192.962219 5.267 193.970032 6.145 199.953735 0.819 200.953461 2.999 214.95079 1.282 237.960266 3.195 261.130768 1.575 261.196533 55.662998 END IONS BEGIN IONS TITLE=CCMSLIB00010152258 PEPMASS=356.037 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=MCE-DRUG NAME=succinylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152258 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152258 SCANS=22534 43.017918 0.524 44.979446 0.852 45.033573 1.675 45.987255 2.71 51.022995 1.831 53.038631 39.196999 54.03389 2.025 55.017834 20.129 55.029137 2.305 55.054287 0.941 56.979393 1.468 57.987198 24.246 58.995037 10.68 59.990269 0.921 61.010639 0.648 65.038567 71.267998 66.033859 0.8 67.041649 7.3 70.957863 0.725 72.998024 4.476 73.02832 12.629 74.005936 1.121 77.038559 3.612 78.033829 3.17 78.046333 0.764 79.041664 0.532 79.054314 0.534 80.049469 77.139999 80.051598 1.165 81.03347 5.419 81.057236 0.528 82.065094 8.678 83.012688 0.945 89.038597 1.09 90.046402 1.439 91.054214 13.244 92.049454 74.583 92.052132 1.249 93.033432 9.353 93.057266 1.069 94.065071 3.593 95.049156 2.608 96.044357 1.775 99.000931 1.741 100.008934 30.337999 101.016754 16.858 101.023346 17.055 103.054214 0.675 104.049408 7.004 105.05735 0.776 108.044373 100.0 108.04863 0.844 108.080788 0.543 110.05999 35.764999 116.049454 0.865 117.057297 14.767 118.065063 14.32 119.072914 0.672 120.044395 2.585 120.080772 3.608 122.059937 1.349 132.044373 11.655 133.052261 1.298 134.060059 0.87 136.075729 8.126 140.016312 3.369 144.044449 0.705 145.052261 0.601 146.060028 33.183998 147.067886 1.196 148.971893 0.905 149.715561 2.777 149.71785 1.009 156.011444 41.220001 162.963318 4.094 164.070679 11.694 173.521378 1.372 173.523376 1.518 173.527527 1.33 174.055206 5.832 176.070892 2.568 192.065689 88.121002 192.962006 0.823 202.061188 3.968 208.060425 1.61 220.07193 3.108 222.021652 1.194 238.017319 4.554 240.032822 1.404 256.020935 2.107 256.027374 58.25 256.05954 1.112 272.049011 0.722 272.102264 0.697 338.026947 7.705 356.037506 22.079 END IONS BEGIN IONS TITLE=CCMSLIB00010152259 PEPMASS=356.037 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=MCE-DRUG NAME=succinylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152259 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152259 SCANS=22535 55.017712 25.789 57.987 4.389 65.038391 37.951 72.997856 3.013 73.028183 7.704 80.049164 3.302 82.064888 3.363 91.054062 4.992 92.049278 32.978001 93.033264 10.583 94.064972 5.75 99.000931 2.785 100.008827 42.568001 101.016647 24.666 101.023384 21.243999 104.04924 5.806 108.044273 92.080002 110.059853 57.231998 117.057251 3.72 118.064903 16.135 120.080666 3.897 122.059738 2.158 132.044342 18.65 136.075668 9.655 140.016312 5.391 146.059952 53.101002 156.01149 57.053001 162.963318 6.551 164.070618 5.632 173.520874 2.196 173.522964 2.187 173.528137 2.129 174.055191 5.804 176.070892 4.11 192.06572 100.0 192.962051 1.317 202.061188 6.35 208.060425 2.576 220.071884 4.973 222.021652 1.911 238.017319 7.288 240.032822 2.246 256.027313 93.212997 256.05954 1.78 272.049011 1.155 272.102264 1.116 338.026947 12.33 356.037506 35.331001 END IONS BEGIN IONS TITLE=CCMSLIB00010152260 PEPMASS=356.037 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=MCE-DRUG NAME=succinylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152260 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152260 SCANS=22536 55.017693 28.007 57.987 4.766 65.038391 41.215 72.997856 3.272 73.028183 8.366 80.049164 3.586 82.064888 3.652 91.054062 5.422 92.049255 35.813999 93.033264 11.493 94.064926 6.244 99.000801 3.025 100.008736 46.229 101.016525 26.788 101.0233 23.070999 104.04924 6.305 108.044189 100.0 110.059837 62.153999 117.057251 4.04 118.064903 17.521999 120.080666 4.232 122.059738 2.344 132.044342 20.254999 136.075531 10.485 140.01622 5.855 146.059952 57.667999 156.011414 10.227 164.070679 6.116 173.520874 2.385 174.055313 6.304 192.065704 18.863001 END IONS BEGIN IONS TITLE=CCMSLIB00010152261 PEPMASS=356.037 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=MCE-DRUG NAME=succinylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152261 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152261 SCANS=22537 55.017895 2.458 92.049477 4.114 94.065117 1.831 99.001167 1.571 100.008911 25.292999 101.016693 22.256001 101.023506 7.831 108.04435 65.955002 110.060013 4.3 132.044449 1.335 136.076447 1.713 140.016525 2.447 146.060165 1.933 156.011429 57.053001 162.963181 6.551 164.070541 5.014 173.528137 2.129 174.055008 3.56 176.070938 4.11 192.065689 100.0 192.962051 1.317 202.061188 6.35 208.060425 2.576 220.071793 4.973 222.021652 1.911 238.017105 7.288 240.032394 2.246 256.027374 73.108002 256.05954 1.78 272.049011 1.155 272.102264 1.116 338.026245 6.249 356.038269 5.491 END IONS BEGIN IONS TITLE=CCMSLIB00010152262 PEPMASS=356.037 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=MCE-DRUG NAME=succinylsulfathiazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152262 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152262 SCANS=22538 100.009117 5.727 101.016823 11.28 101.023743 2.331 108.044495 14.867 156.011642 26.728001 162.963654 3.093 173.522964 2.346 176.070831 3.247 192.065842 21.281 220.072083 2.604 238.017899 3.016 240.033279 2.32 256.027283 100.0 338.027283 13.228 356.037384 37.903 END IONS BEGIN IONS TITLE=CCMSLIB00010152263 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152263 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152263 SCANS=22539 40.517975 0.248 41.038666 0.625 42.033962 0.141 42.519539 0.098 44.013184 1.388 50.015179 0.245 51.022991 5.251 52.018261 0.59 54.033886 0.388 55.029148 0.377 57.013531 0.549 57.0448 0.149 59.029179 0.451 62.015114 0.429 63.022942 1.971 64.018204 0.236 65.038589 1.752 66.033875 0.154 66.046379 0.13 67.029083 0.499 67.041687 0.112 68.049561 0.104 71.029175 1.595 73.044785 0.138 74.015083 0.148 75.022919 0.228 76.018188 5.377 77.038597 0.896 78.033852 0.463 79.029091 0.603 79.041664 0.195 80.049484 0.701 81.013504 0.421 81.033638 0.096 81.044716 0.193 82.021332 0.1 83.02916 5.083 84.037003 0.556 85.0448 0.873 86.015083 0.382 86.040115 0.111 87.022926 0.38 88.018166 0.389 88.030739 0.771 89.038567 1.798 90.033859 4.76 91.041679 0.141 92.049515 1.895 93.044746 0.374 94.028778 0.263 94.039993 0.257 95.049164 0.876 96.024414 2.369 96.044426 0.505 97.032265 0.323 97.044846 0.808 98.04007 1.273 102.033875 0.316 102.046379 0.135 103.029037 0.132 103.041702 0.115 104.036926 0.188 104.049522 2.377 105.013466 0.187 105.044762 1.935 105.057365 0.611 106.021324 0.413 106.028786 0.299 106.040016 0.466 106.052628 0.306 107.029167 4.474 107.047913 0.178 107.06041 0.537 108.024399 0.106 108.036987 2.392 108.044418 0.518 109.044838 0.946 110.0401 2.548 110.060104 0.363 111.04792 0.543 112.030739 0.122 113.025955 0.087 113.038635 0.957 114.032768 0.096 114.034843 3.185 114.046432 0.319 115.029137 0.741 115.041672 0.471 115.051903 0.096 115.054245 7.297 115.05677 0.098 116.036896 0.289 116.049515 0.558 117.044792 11.077 117.046906 0.169 117.057259 0.171 118.028786 0.393 118.040077 0.171 118.05262 0.754 119.049202 0.125 119.060455 2.356 120.037025 0.187 120.044472 0.333 120.055748 0.094 121.039673 0.201 121.050926 1.25 122.040108 0.39 123.035378 0.107 124.048836 0.103 124.055763 40.060001 124.060051 0.345 124.06559 0.203 127.041641 0.104 128.050659 4.948 129.044754 2.279 129.057312 0.119 130.040009 0.428 130.052673 0.367 130.065277 0.383 131.029205 0.911 131.036713 0.112 131.04776 0.189 131.06041 0.755 132.024445 0.152 132.037018 0.642 132.055695 0.25 132.068268 0.579 133.032288 0.127 133.039719 0.408 133.044876 1.175 133.051437 0.213 133.06366 0.096 134.040131 0.781 134.047562 0.272 134.052689 0.165 134.060089 0.232 134.07132 1.994 135.04187 0.1 135.047943 19.490999 135.050659 0.186 135.055344 2.274 135.060516 0.615 136.055786 2.022 138.03389 0.136 139.041718 0.513 140.049545 1.416 141.057373 2.077 142.040054 2.007 142.065216 3.274 143.024063 0.307 143.047928 1.686 143.073074 0.191 144.055725 5.659 145.039734 0.677 145.063583 0.225 146.040146 0.281 146.071381 5.395 147.047989 0.796 147.05571 0.535 148.055771 1.735 149.063629 0.912 149.709335 0.172 149.713593 0.098 149.715912 0.393 149.71817 0.195 149.725113 0.137 150.071503 2.114 152.050705 0.251 154.040024 0.284 156.055756 1.019 157.03978 0.1 157.063873 0.118 158.040237 0.104 158.047577 0.123 158.059143 0.1 159.042847 0.231 159.048004 3.007 159.06662 0.177 160.050705 1.679 160.055817 11.304 160.075745 0.196 161.055817 0.102 161.058563 0.115 161.06366 17.546 161.067703 0.097 161.082321 9.706 161.086395 0.099 162.054352 0.113 162.056671 0.152 162.058792 0.205 162.061111 0.217 162.06366 0.646 162.066345 1.212 162.071472 100.0 162.079285 0.624 162.081741 0.21 162.08403 0.172 162.086227 0.154 164.050552 0.12 169.05101 0.097 170.035141 0.371 170.058807 0.164 170.069199 0.233 170.077835 33.381001 170.086243 0.208 171.062317 0.093 171.066742 9.276 172.050766 3.737 172.07457 0.708 173.082443 4.137 173.517868 0.224 173.521423 0.12 173.523865 0.319 173.526031 0.279 173.528534 0.302 174.066422 0.604 178.066727 0.271 182.06842 0.176 182.077866 26.493999 182.087341 0.164 187.061783 1.052 188.069687 0.208 198.077438 0.171 199.061722 9.567 204.088394 2.665 216.088516 17.163 228.089081 0.298 342.152985 0.786 348.12561 0.234 365.152313 0.335 385.158936 6.753 END IONS BEGIN IONS TITLE=CCMSLIB00010152264 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152264 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152264 SCANS=22540 98.039871 0.692 105.044563 0.836 115.054115 5.477 117.044838 1.292 119.060501 1.51 121.050858 0.909 124.055687 19.947001 124.066216 0.709 128.050461 1.174 129.044571 1.537 131.060242 0.903 134.071198 2.565 135.047882 13.144 136.055786 7.076 141.057541 1.027 142.065186 5.349 144.055664 2.51 146.07135 6.907 147.056305 0.838 148.055801 2.471 149.063629 1.947 150.071518 3.653 156.055786 0.943 160.055176 3.011 160.075897 0.686 161.063736 17.966 161.082291 9.777 162.071472 100.0 170.077866 46.346001 171.066879 8.662 172.050919 3.834 173.082489 13.31 173.517868 0.784 173.528534 1.058 174.066223 1.036 178.066727 0.947 182.077972 32.869999 187.06189 3.681 188.069809 0.728 199.061905 30.846001 204.08847 9.325 216.088562 60.051998 228.089081 1.044 342.152985 2.749 348.12561 0.818 365.152313 1.171 385.158936 23.629999 END IONS BEGIN IONS TITLE=CCMSLIB00010152265 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152265 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152265 SCANS=22541 98.039871 0.692 105.044563 0.836 115.054115 5.477 117.044838 1.292 119.060501 1.51 121.050858 0.909 124.055679 19.947001 124.066216 0.709 128.050461 1.174 129.044571 1.537 131.060242 0.903 134.071198 2.565 135.047882 13.144 136.055786 7.076 141.057541 1.027 142.065186 5.349 144.055664 2.51 146.07135 6.907 147.056305 0.838 148.055801 2.471 149.06366 1.947 150.071518 3.292 156.055786 0.943 160.055176 3.011 160.075897 0.686 161.063736 17.966 161.082184 6.842 162.071396 100.0 170.077911 7.028 171.066879 8.662 172.050919 3.834 173.082489 13.31 174.066223 1.036 178.066727 0.947 182.077957 2.8 187.061935 3.681 188.069809 0.728 199.061905 30.846001 204.088959 1.165 216.088638 35.088001 228.089081 1.044 END IONS BEGIN IONS TITLE=CCMSLIB00010152266 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152266 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152266 SCANS=22542 124.055763 2.115 149.063522 0.737 150.071503 3.736 161.082352 10.001 162.071533 100.0 170.077881 47.403 173.082474 3.012 173.517868 0.802 173.527924 1.082 182.077988 33.619999 187.061844 1.272 199.061996 0.698 204.088501 9.538 216.088562 61.422001 342.153687 2.812 365.152496 0.792 385.15976 4.021 END IONS BEGIN IONS TITLE=CCMSLIB00010152267 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152267 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152267 SCANS=22543 150.071533 4.15 161.082275 8.614 162.071548 100.0 170.077866 73.739998 173.529388 1.931 182.077942 61.113998 187.061722 2.535 204.088379 21.153 216.088409 53.056999 342.152191 6.555 348.12561 2.093 365.152191 2.995 385.158783 60.449001 END IONS BEGIN IONS TITLE=CCMSLIB00010152268 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152268 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152268 SCANS=22544 115.054031 5.667 124.055656 19.056 124.066216 1.524 134.071152 2.845 135.047852 15.679 136.055725 6.463 141.057449 1.699 142.065079 5.582 144.055786 2.627 146.071365 5.942 148.055786 2.446 150.071579 3.603 160.055191 4.092 161.06369 21.264 161.082138 7.318 162.071396 100.0 170.077957 5.187 171.066971 9.215 172.050797 3.467 173.082413 13.89 182.078033 2.386 187.061798 3.912 199.06192 31.257 216.088593 34.123001 228.08905 1.419 END IONS BEGIN IONS TITLE=CCMSLIB00010152269 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152269 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152269 SCANS=22545 124.055656 2.192 150.071518 4.044 161.082336 10.052 162.071503 100.0 170.077835 45.895 173.082397 3.789 173.517868 1.59 182.077896 34.347 204.088242 11.4 216.088348 64.066002 342.15271 2.752 365.151581 1.378 385.158813 4.627 END IONS BEGIN IONS TITLE=CCMSLIB00010152270 PEPMASS=385.158 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=MCE-DRUG NAME=Reldesemtiv [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)c1cn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19- INCHIAUX=MQXWPWOCXGARRK-HJGJAMNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152270 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152270 SCANS=22546 150.071411 2.956 161.082245 8.614 162.071487 100.0 170.077835 73.739998 173.529541 1.789 182.077927 60.081001 187.061661 2.535 204.088318 20.212999 216.088379 52.094002 342.152374 5.807 365.151642 2.12 385.158752 59.243 END IONS BEGIN IONS TITLE=CCMSLIB00010152271 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152271 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152271 SCANS=22547 41.026093 1.282 41.038689 0.876 42.033916 13.39 43.041756 0.417 44.049526 2.052 47.58263 0.899 53.038685 0.436 54.033894 2.316 55.029137 0.652 55.041714 4.009 55.054359 0.542 56.049507 14.488 57.05732 3.383 58.065067 10.075 63.023018 0.444 65.038605 1.373 67.041687 1.26 68.049477 5.185 69.044739 6.642 70.065071 40.870998 71.07283 5.082 72.044418 0.919 72.080566 2.787 80.049446 0.993 81.044746 1.64 82.052574 2.522 82.065102 7.962 83.060387 28.17 83.072945 0.567 84.080757 2.561 85.075897 4.207 89.038635 0.486 91.054184 1.94 93.033501 0.797 94.064964 1.093 95.048943 2.154 95.060394 1.025 96.06823 1.732 96.080727 0.946 97.076027 36.994999 98.059998 2.349 98.083839 100.0 98.086853 1.288 99.09153 4.874 100.075554 4.603 101.107201 10.837 102.091331 0.786 103.054184 0.973 105.06971 1.048 107.049034 1.886 109.065025 0.986 110.06028 0.385 111.044075 0.55 111.09169 31.805 112.075661 3.198 112.099724 0.995 113.107323 28.51 114.091293 1.929 114.115067 9.917 115.054253 0.816 119.049072 1.916 121.064651 2.106 122.036217 4.612 123.044304 0.852 124.099411 3.048 127.12294 1.088 133.065002 1.17 134.096481 3.772 135.080582 1.041 137.059723 2.628 137.107391 3.57 138.115158 2.475 139.122925 1.369 147.044006 1.572 149.059952 1.454 149.712296 0.457 149.715973 1.339 149.718689 0.628 155.117981 26.851999 161.059738 3.566 163.075577 1.902 173.517807 0.989 173.519958 1.358 173.524582 1.399 179.070587 7.143 186.091095 0.852 191.118164 1.192 224.128433 1.942 236.129211 0.974 245.152908 0.906 248.152679 0.939 260.176453 2.001 264.147522 2.269 279.171234 13.271 304.201752 1.215 428.255066 46.543999 END IONS BEGIN IONS TITLE=CCMSLIB00010152272 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152272 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152272 SCANS=22548 42.033821 3.709 44.049438 2.664 47.58263 1.168 56.049389 11.623 57.05722 2.972 58.065002 13.085 68.049347 2.738 70.064957 53.077999 71.072815 6.599 72.044418 1.194 72.080566 3.62 80.04937 1.289 82.064987 4.953 83.060211 3.96 84.080688 3.326 85.075897 5.463 91.054184 2.519 94.064873 1.42 95.048943 2.798 96.080605 1.229 97.075905 39.757 98.059898 3.051 98.08371 100.0 99.09153 6.33 100.075554 5.978 101.107201 14.074 102.091331 1.021 103.054184 1.263 105.06971 1.361 107.049034 2.45 109.065025 1.28 111.091606 21.797001 112.075577 4.154 112.099777 1.292 113.107254 37.025002 114.091293 2.506 114.115067 12.879 119.049072 2.488 121.064651 2.736 122.036217 5.989 123.044304 1.106 124.099411 3.959 127.12294 1.414 133.065002 1.52 134.096481 4.899 135.080582 1.352 137.059723 3.413 137.107391 4.636 138.115158 3.215 139.122925 1.778 147.044006 2.042 149.059952 1.888 155.117966 33.183998 161.059738 4.632 163.075577 2.47 173.517807 1.284 173.519958 1.763 173.524582 1.816 179.070587 9.276 186.091095 1.107 191.118164 1.548 224.128433 2.522 236.129211 1.265 245.152908 1.176 248.152679 1.22 260.176453 2.598 264.147522 2.947 279.171234 17.235001 304.201752 1.578 428.255066 60.445 END IONS BEGIN IONS TITLE=CCMSLIB00010152273 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152273 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152273 SCANS=22549 42.033821 3.709 44.049404 2.664 56.049389 11.623 57.05722 2.972 58.065018 13.085 68.049347 2.738 70.064964 53.077999 71.072807 6.599 72.044373 1.192 72.080605 3.62 80.04937 1.289 82.064995 4.953 83.060211 3.96 84.080711 3.326 85.07589 5.463 91.054184 2.519 94.064873 1.42 95.048973 2.798 96.080605 1.229 97.075912 39.757 98.059967 3.051 98.083725 100.0 99.091568 5.804 100.075569 5.978 101.107224 8.583 103.054184 1.263 105.06971 1.361 107.04908 2.45 109.065025 1.28 111.091637 21.797001 112.075592 4.154 112.099777 1.292 113.107277 35.089001 114.091377 2.506 114.115097 11.704 119.049149 2.488 121.064651 2.736 122.036179 5.989 124.099411 3.959 133.065002 1.52 134.096588 4.899 135.080582 1.352 137.059692 3.413 137.107483 3.711 138.115356 2.518 139.122925 1.778 147.044174 1.823 149.060059 1.586 155.118027 9.229 161.059875 3.193 163.07547 2.161 173.524704 1.751 179.070663 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010152274 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152274 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152274 SCANS=22550 47.58263 1.932 98.083595 1.696 113.107559 2.042 155.118179 6.723 173.517807 2.124 173.519958 2.917 179.070633 2.098 279.171051 28.513 428.255035 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152275 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152275 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152275 SCANS=22551 44.049519 1.664 56.049393 5.872 58.06498 11.375 70.064941 40.688 71.072823 2.796 72.044472 1.83 72.080505 3.138 82.06498 4.088 84.080605 1.604 85.075928 2.32 95.048904 2.793 97.075882 35.404999 98.059784 2.938 98.083694 100.0 99.091492 9.702 100.075539 7.737 101.107193 21.570999 102.091331 1.565 107.048973 2.735 111.091576 30.117001 112.075554 6.009 113.107231 56.749001 114.091194 3.068 114.115044 19.74 119.048965 2.736 121.064659 3.117 122.036392 2.052 123.044304 1.695 124.099403 5.351 127.12294 2.167 134.096268 3.376 137.059753 3.711 137.10733 7.106 138.11499 4.927 139.122925 1.564 147.043869 3.13 149.059875 2.894 155.117935 50.862 161.059631 7.099 163.075684 3.786 173.524445 2.784 179.070557 14.218 186.091095 1.696 191.118164 2.373 224.128433 3.865 236.129211 1.938 245.152908 1.803 248.152679 1.87 260.176453 3.982 264.147522 4.517 279.171448 25.197001 304.201752 2.419 428.256317 1.545 END IONS BEGIN IONS TITLE=CCMSLIB00010152276 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152276 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152276 SCANS=22552 42.033821 3.709 44.049404 2.664 56.049397 11.623 57.05722 2.972 58.065029 13.085 68.049347 2.738 70.064972 53.077999 71.072815 6.599 72.044373 1.192 72.080605 3.62 80.04937 1.289 82.064995 4.953 83.060211 3.96 84.080711 3.326 85.075905 5.463 91.054184 2.519 94.064873 1.42 95.048973 2.798 96.080605 1.229 97.07592 39.757 98.059967 3.051 98.083733 100.0 99.091545 5.804 100.075569 5.978 101.107216 8.583 103.054184 1.263 105.06971 1.361 107.04908 2.45 109.065025 1.28 111.091652 21.797001 112.075592 4.154 112.099777 1.292 113.107285 35.089001 114.091377 2.506 114.115128 11.704 119.049149 2.488 121.064651 2.736 122.036194 5.989 124.099449 3.959 133.065002 1.52 134.096542 4.899 135.080582 1.352 137.059692 3.413 137.107483 3.711 138.115356 2.518 139.122925 1.778 147.044174 1.823 149.060059 1.586 155.118011 9.229 161.059875 3.193 163.07547 2.161 179.070663 1.841 END IONS BEGIN IONS TITLE=CCMSLIB00010152277 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152277 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152277 SCANS=22553 47.58263 1.932 98.083595 1.696 113.107559 2.042 155.118179 6.723 173.519958 2.917 179.070633 2.098 279.171021 28.513 428.254822 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152278 PEPMASS=428.254 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=MCE-DRUG NAME=RANOLAZINE [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152278 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152278 SCANS=22554 44.049519 1.664 56.049393 5.872 58.06498 11.375 70.064941 40.688 71.072823 2.796 72.044472 1.83 72.080505 3.138 82.06498 4.088 84.080605 1.604 85.075928 2.32 95.048904 2.793 97.075882 35.404999 98.059784 2.938 98.083694 100.0 99.09153 9.702 100.075531 7.737 101.107193 21.570999 102.091331 1.565 107.048973 2.735 111.091576 30.117001 112.075554 6.009 113.107231 56.749001 114.091194 3.068 114.115028 19.74 119.048965 2.736 121.064659 3.117 122.036392 2.052 123.044304 1.695 124.099434 5.351 127.12294 2.167 134.096268 3.376 137.059753 3.711 137.107269 7.106 138.11499 4.927 139.122925 1.564 147.043869 3.13 149.059875 2.894 155.117935 50.862 161.059631 7.099 163.075684 3.786 173.524078 2.784 179.070633 14.218 186.091095 1.696 191.118164 2.373 224.128433 3.865 236.129211 1.938 245.152908 1.803 248.152679 1.87 260.176453 3.982 264.147522 4.517 279.171356 25.197001 304.201752 2.419 428.256317 1.545 END IONS BEGIN IONS TITLE=CCMSLIB00010152279 PEPMASS=459.238 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=MCE-DRUG NAME=Cinobufotalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1 INCHI=InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 INCHIAUX=KBKUJJFDSHBPPA-ZNCGZLKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152279 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152279 SCANS=22555 79.054008 89.446999 81.069656 61.113998 91.054085 73.351997 95.049225 47.648998 105.069511 92.745003 107.04924 47.084999 107.085625 53.235001 119.08535 57.639 131.085617 59.759998 145.101852 47.383999 147.080048 53.694 157.101578 48.654999 173.52301 82.209 173.531036 65.18 201.164261 92.093002 261.001678 88.976997 363.197784 68.888 459.239929 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152280 PEPMASS=459.238 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=MCE-DRUG NAME=Cinobufotalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1 INCHI=InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 INCHIAUX=KBKUJJFDSHBPPA-ZNCGZLKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152280 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152280 SCANS=22556 79.054008 96.443001 81.069656 65.893997 91.054085 79.089996 95.049225 51.375999 105.069511 100.0 107.04924 50.768002 107.085625 57.398998 119.08535 62.146999 131.085617 64.434998 145.101852 51.09 147.080048 57.893002 157.101578 52.459999 173.531036 70.278999 261.001678 95.936996 END IONS BEGIN IONS TITLE=CCMSLIB00010152281 PEPMASS=459.238 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=MCE-DRUG NAME=Cinobufotalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1 INCHI=InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 INCHIAUX=KBKUJJFDSHBPPA-ZNCGZLKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152281 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152281 SCANS=22557 173.523483 87.100998 201.164261 100.0 363.197876 74.802002 END IONS BEGIN IONS TITLE=CCMSLIB00010152282 PEPMASS=459.238 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=MCE-DRUG NAME=Cinobufotalin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1 INCHI=InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 INCHIAUX=KBKUJJFDSHBPPA-ZNCGZLKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152282 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152282 SCANS=22558 173.522552 82.209 363.197632 51.561001 459.239929 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152283 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152283 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152283 SCANS=22559 41.038673 1.131 42.03392 0.118 43.029114 0.655 43.05434 0.084 44.979427 5.254 46.995079 0.091 50.015175 0.117 51.022995 2.314 52.030811 0.212 53.038628 0.846 54.033894 0.239 55.054283 4.261 56.049515 0.775 58.995037 0.582 59.990276 1.362 65.038597 5.938 66.04641 0.241 67.041687 0.379 67.054222 17.086 67.057365 0.141 67.060257 0.099 68.049461 0.455 68.979378 0.132 69.987236 0.041 70.995018 1.319 73.010689 0.081 77.038605 5.416 77.040642 0.093 78.033958 0.037 78.046432 2.261 79.04171 0.134 79.054276 0.071 80.049492 0.672 82.065155 6.531 82.067413 0.12 82.995033 0.037 84.002876 0.054 85.010674 0.838 86.00592 0.058 92.0495 1.329 93.057335 1.667 94.06514 9.197 94.068413 0.079 95.049156 5.354 95.072952 0.464 96.002899 0.538 96.044441 0.058 96.080666 0.167 97.010704 0.707 98.005966 0.158 99.026321 6.121 99.029037 0.076 100.021469 0.247 105.044769 0.839 106.065117 0.036 108.080818 0.047 109.010719 1.63 110.018562 0.075 110.060181 0.115 111.013855 0.062 111.020546 0.048 111.024071 0.034 111.026367 21.989 111.029594 0.223 111.034279 0.18 111.040215 0.101 113.01693 0.105 118.052719 0.125 119.060432 0.359 124.021667 0.418 126.031944 0.066 126.037262 12.732 126.039429 0.064 126.042801 0.097 126.046219 0.089 127.032501 1.181 136.021683 1.377 136.112167 1.446 138.024826 0.482 149.715195 0.11 151.032669 2.564 153.010559 0.094 153.018921 0.306 153.024902 0.228 153.030319 0.043 153.03653 0.115 153.038773 0.204 153.040894 0.747 153.048203 100.0 153.055557 0.638 153.057663 0.259 153.06369 0.091 153.07164 0.274 153.077316 0.373 153.085495 0.12 153.093689 0.079 212.121979 4.353 END IONS BEGIN IONS TITLE=CCMSLIB00010152284 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152284 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152284 SCANS=22560 41.03857 0.197 43.029011 0.954 44.979275 1.974 53.038483 0.508 55.054237 0.303 56.049343 0.202 58.994915 0.195 59.99012 0.964 65.038429 1.265 67.054062 12.188 67.058235 0.307 67.060257 0.217 68.049255 0.408 70.99482 0.239 77.038445 1.244 78.04628 1.219 80.049278 0.212 82.064949 1.989 85.010529 0.62 92.049347 0.731 93.057205 0.97 94.065002 10.381 95.049004 6.551 95.072815 0.551 96.080666 0.365 97.010658 0.181 99.026184 4.722 100.021416 0.54 105.04464 1.043 109.010582 1.164 111.026253 22.889999 111.03447 0.393 111.040215 0.221 119.060204 0.37 124.02169 0.511 126.037247 12.441 126.046219 0.194 127.032509 2.582 136.021759 1.183 136.112244 1.505 138.024872 0.606 151.032639 3.104 153.010559 0.206 153.018921 0.669 153.024902 0.499 153.048233 100.0 153.07164 0.599 153.077393 0.817 153.085495 0.263 153.093689 0.174 212.121979 9.52 END IONS BEGIN IONS TITLE=CCMSLIB00010152285 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152285 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152285 SCANS=22561 41.03857 0.86 43.029022 4.167 44.979275 8.625 53.038483 2.22 55.054237 1.323 56.049343 0.882 58.994915 0.85 59.99012 4.21 65.038429 5.525 67.054062 53.243999 67.058235 1.343 67.060257 0.947 68.049255 1.784 70.99482 1.044 77.038445 5.436 78.04628 5.324 80.049278 0.924 82.064949 8.689 85.010529 2.708 92.049347 3.195 93.057205 4.237 94.065002 45.349998 95.049004 28.618 95.072815 2.409 96.080696 1.597 97.010658 0.792 99.026184 20.629 100.021416 2.36 105.04464 4.558 109.010582 5.085 111.026253 100.0 111.034042 1.718 111.040215 0.965 119.060204 1.618 124.02169 2.23 126.037247 54.352001 126.046219 0.846 127.032509 11.281 136.021805 5.169 138.024872 2.648 151.032654 13.56 153.04834 69.411003 END IONS BEGIN IONS TITLE=CCMSLIB00010152286 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152286 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152286 SCANS=22562 43.028965 0.237 67.054115 0.533 94.06498 4.446 95.048904 0.172 96.08062 0.232 111.02623 6.362 111.035416 0.185 126.037216 2.126 127.032471 1.38 136.021637 0.38 136.112198 1.592 151.032608 1.027 153.010529 0.202 153.018997 0.686 153.024963 0.528 153.048248 100.0 153.071686 0.59 153.077393 0.791 153.08548 0.278 212.122421 1.885 END IONS BEGIN IONS TITLE=CCMSLIB00010152287 PEPMASS=212.122 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=MCE-DRUG NAME=pramipexole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCN[C@H]1CCc2c(C1)sc(N)n2 INCHI=InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 INCHIAUX=FASDKYOPVNHBLU-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152287 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152287 SCANS=22563 94.06514 0.967 111.026428 0.975 126.037376 0.331 127.032646 0.468 136.112289 1.148 153.01059 0.206 153.01886 0.669 153.024826 0.472 153.048187 100.0 153.071594 0.599 153.077377 0.817 153.08551 0.252 153.093689 0.174 212.121902 9.52 END IONS BEGIN IONS TITLE=CCMSLIB00010152288 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152288 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152288 SCANS=22564 40.030853 0.071 41.026093 0.3 41.038689 2.743 42.033936 0.173 42.98489 0.043 50.015186 0.402 51.022984 14.464 52.018234 0.135 52.030834 5.237 53.026119 0.026 53.038643 5.223 54.010063 0.044 54.033886 0.803 54.046444 0.029 55.017857 0.038 56.04953 0.03 56.777374 0.068 56.780956 0.095 61.010685 0.044 63.022938 0.198 64.018188 0.033 64.030777 0.048 65.038597 6.521 65.040627 0.065 66.033882 0.074 66.046417 1.712 67.041664 2.3 67.05426 0.135 68.049515 0.241 77.038589 13.423 77.040977 0.135 78.033844 9.534 78.035881 0.161 78.046425 0.475 79.020981 0.07 79.037308 0.034 79.041672 16.487 79.0438 0.269 79.046753 0.044 79.054237 7.526 79.056313 0.138 80.049507 13.28 80.051651 0.238 80.053871 0.027 81.033432 0.04 81.057358 0.074 89.038574 0.228 90.04644 0.103 91.041679 0.468 91.054253 3.357 92.049507 4.941 92.052315 0.081 93.057312 11.988 93.06012 0.126 93.067947 0.06 93.069939 0.73 94.065216 0.235 95.049179 10.712 95.052101 0.14 96.044418 13.518 96.04731 0.235 102.046432 0.045 103.054291 0.661 104.049545 15.175 104.05275 0.152 104.05484 0.05 105.044777 1.542 105.057381 3.031 105.059509 0.03 106.048401 0.091 106.051498 0.05 106.053696 0.03 106.055847 0.097 106.058479 0.145 106.060516 0.174 106.065117 100.0 106.068466 1.063 106.071404 0.545 106.075432 0.072 106.077782 0.358 106.081482 0.282 106.086662 0.133 110.060127 4.225 111.031418 0.537 117.057388 0.377 118.065231 2.958 118.067314 0.028 119.07312 0.684 120.060364 0.182 120.063454 0.032 120.068909 0.079 120.072601 0.131 120.075539 0.572 120.078041 0.094 120.080803 94.470001 120.084991 0.877 120.088318 0.665 120.093903 0.047 120.096504 0.323 120.101013 0.304 120.103264 0.032 120.106743 0.131 121.067909 0.283 121.077179 0.113 121.08049 0.093 121.083473 0.315 121.085793 0.077 121.088547 52.502998 121.093483 0.423 121.096748 0.983 121.10434 0.436 121.10891 0.458 121.114914 0.197 121.120445 0.096 137.011459 0.063 139.008926 0.157 149.720184 0.093 167.003647 0.153 173.522217 0.06 183.090897 0.069 211.08699 0.103 227.064774 0.289 227.076996 0.194 227.118225 43.321999 227.160065 0.271 227.170776 0.295 227.18692 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00010152289 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152289 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152289 SCANS=22565 52.030807 0.147 56.777374 0.13 56.780956 0.181 79.020981 0.133 79.041512 7.958 80.049339 0.517 92.04882 0.13 93.057159 5.171 93.067947 0.115 104.049515 0.156 106.048203 0.173 106.055702 0.185 106.064972 60.575001 106.072365 1.038 106.077805 0.681 106.081749 0.537 106.086662 0.253 110.059677 0.159 111.031364 1.022 120.060394 0.347 120.080704 68.896004 120.088982 1.267 120.096428 0.616 120.100937 0.579 120.106934 0.249 121.067909 0.539 121.077042 0.215 121.08844 100.0 121.096741 1.872 121.10434 0.83 121.10891 0.873 121.114914 0.376 121.120445 0.184 137.011459 0.119 139.008926 0.299 149.720184 0.177 167.003647 0.292 173.522217 0.114 183.090897 0.131 211.08699 0.196 227.064774 0.551 227.076996 0.37 227.118225 82.514 227.160065 0.516 227.170776 0.562 227.18692 0.229 END IONS BEGIN IONS TITLE=CCMSLIB00010152290 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152290 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152290 SCANS=22566 106.064819 4.894 120.080513 5.543 121.088341 100.0 121.097931 1.551 121.103554 1.073 167.004044 1.161 227.118362 22.566999 END IONS BEGIN IONS TITLE=CCMSLIB00010152291 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152291 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152291 SCANS=22567 52.030807 0.213 79.021164 0.164 79.041496 11.551 80.049316 0.751 92.04882 0.189 93.057152 7.506 93.067947 0.167 104.049515 0.226 106.055702 0.269 106.064957 87.921997 106.072517 1.507 106.077721 0.989 106.081718 0.78 106.086639 0.368 110.059677 0.231 111.031349 1.484 120.060356 0.504 120.080673 100.0 120.089294 1.839 120.09623 0.894 120.100845 0.84 120.106934 0.361 121.067886 0.24 121.088501 49.450001 121.097153 0.937 121.104401 0.481 121.108849 0.42 121.114883 0.185 139.009003 0.306 173.522217 0.165 183.090897 0.19 211.086975 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010152292 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152292 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152292 SCANS=22568 56.777374 0.157 56.780956 0.219 79.020821 0.161 106.064949 0.844 120.080727 2.845 121.077042 0.261 121.088303 61.639 121.097649 1.045 121.103897 0.712 121.108635 0.577 121.114662 0.263 149.720184 0.215 167.003448 0.353 227.064774 0.668 227.076996 0.448 227.11821 100.0 227.160065 0.625 227.170776 0.681 227.18692 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010152293 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152293 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152293 SCANS=22569 79.04155 2.759 80.049423 0.16 93.057175 3.593 106.048203 0.173 106.064995 36.396 106.072105 0.634 106.07795 0.373 106.081802 0.313 106.086716 0.135 111.03141 0.332 120.060455 0.188 120.080757 32.775002 120.088333 0.618 120.096878 0.266 120.10112 0.305 121.067917 0.539 121.088501 100.0 121.096054 1.872 121.104752 0.83 121.109077 0.873 121.115067 0.376 121.120445 0.184 137.011459 0.119 139.008865 0.299 211.087006 0.196 227.118622 1.412 END IONS BEGIN IONS TITLE=CCMSLIB00010152294 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152294 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152294 SCANS=22570 52.030807 0.213 79.021164 0.164 79.041489 11.551 80.049316 0.751 92.04882 0.189 93.057144 7.506 93.067947 0.167 104.049515 0.226 106.055702 0.269 106.064949 87.921997 106.072517 1.507 106.077721 0.989 106.081718 0.78 106.086639 0.368 110.059677 0.231 111.031349 1.484 120.060356 0.504 120.080666 100.0 120.089294 1.839 120.09623 0.894 120.100845 0.84 120.106934 0.361 121.067886 0.24 121.088486 49.450001 121.097153 0.937 121.104401 0.481 121.108849 0.42 121.114883 0.185 139.008972 0.306 173.522217 0.165 183.090897 0.19 211.086975 0.282 END IONS BEGIN IONS TITLE=CCMSLIB00010152295 PEPMASS=227.118 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=MCE-DRUG NAME=metyrapone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 INCHIAUX=FJLBFSROUSIWMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152295 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152295 SCANS=22571 56.777374 0.157 56.780956 0.219 79.020821 0.161 106.064949 0.844 120.080757 2.845 121.077042 0.261 121.088303 61.639 121.097649 1.045 121.103897 0.712 121.108635 0.577 121.114662 0.263 149.720184 0.215 167.003769 0.353 227.064774 0.668 227.076996 0.448 227.11821 100.0 227.160065 0.625 227.170776 0.681 227.18692 0.277 END IONS BEGIN IONS TITLE=CCMSLIB00010152296 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152296 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152296 SCANS=22572 51.022999 0.992 55.017841 6.936 61.010464 1.3 62.015171 0.539 63.022957 12.539 65.038597 9.42 68.997047 5.541 75.022957 1.023 77.038574 4.253 78.046432 0.587 79.054153 4.938 87.022949 0.792 89.038589 16.202999 91.054176 8.963 93.069809 1.342 95.049149 4.756 103.054253 3.11 104.062073 1.348 105.044724 0.816 105.069855 9.187 115.05423 100.0 115.056557 0.597 117.069954 0.58 119.049133 4.92 133.064835 5.128 149.714142 0.803 149.7173 1.337 150.951126 1.511 161.051987 0.472 161.05983 85.870003 168.962372 1.048 229.098206 4.909 END IONS BEGIN IONS TITLE=CCMSLIB00010152297 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152297 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152297 SCANS=22573 55.017723 5.127 61.010464 2.395 68.99688 3.891 79.053764 1.874 91.054008 6.79 105.069679 5.933 115.0541 60.667999 133.064835 3.194 150.951126 2.784 161.059921 100.0 168.962372 1.93 229.098206 9.045 END IONS BEGIN IONS TITLE=CCMSLIB00010152298 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152298 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152298 SCANS=22574 55.017723 8.451 68.99688 6.413 79.053764 3.088 91.054008 11.193 105.069679 9.78 115.054085 100.0 133.064606 5.264 161.059814 13.8 END IONS BEGIN IONS TITLE=CCMSLIB00010152299 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152299 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152299 SCANS=22575 61.010464 2.474 115.054176 8.594 133.065186 2.252 150.951355 2.151 161.059891 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152300 PEPMASS=229.097 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=MCE-DRUG NAME=ozagrel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ INCHIAUX=SHZKQBHERIJWAO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152300 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152300 SCANS=22576 115.054176 1.824 150.950958 2.784 161.059952 100.0 168.962372 1.93 229.098206 9.045 END IONS BEGIN IONS TITLE=CCMSLIB00010152306 PEPMASS=334.14 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=MCE-DRUG NAME=Oglufanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 INCHIAUX=LLEUXCDZPQOJMY-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152306 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152306 SCANS=22582 41.038631 0.699 47.017841 0.162 50.015171 0.387 51.022984 7.999 53.002239 0.378 53.038643 1.996 55.017887 0.33 56.04945 5.829 63.022934 0.339 64.030724 0.109 65.038582 6.404 68.049416 0.529 70.028763 0.119 74.015121 0.183 74.023643 1.494 75.022942 0.313 76.030731 0.286 77.038582 26.816 77.041161 0.214 79.021149 0.35 80.049454 1.974 81.044777 0.161 82.028763 0.247 84.044334 49.724998 84.046692 0.418 84.049835 1.061 84.053337 0.714 84.055824 0.461 85.028229 1.072 85.039658 0.837 88.039345 0.154 89.038567 1.759 90.04641 1.333 91.05423 19.086 91.057335 0.255 94.028748 0.502 95.049164 28.197001 95.051941 0.378 96.044434 0.253 97.039528 0.622 97.075996 0.517 98.015076 0.203 99.023041 0.139 101.038696 0.111 102.046417 2.35 102.054916 2.957 103.054237 22.136 103.058228 0.186 104.049507 0.183 105.044754 4.309 105.069885 0.587 106.065186 0.502 108.044411 1.112 111.055321 1.075 113.038628 0.173 114.046562 0.15 115.054245 30.523001 115.057137 0.291 116.049492 1.863 116.062042 2.039 117.054909 0.106 117.05732 7.567 117.069885 2.763 118.060165 0.202 118.065132 37.445 118.067322 0.659 118.069885 0.45 119.049133 0.226 125.03849 0.122 125.070984 5.208 126.04641 0.224 126.055054 0.148 127.054291 0.422 128.04953 2.579 128.062027 0.14 129.044724 0.176 129.057388 0.183 129.06604 0.481 129.069916 0.643 130.059174 0.619 130.06517 100.0 130.067581 0.369 130.070312 0.797 130.072586 0.285 130.087967 0.251 131.049149 0.109 131.072998 0.338 132.044464 0.162 132.080841 15.415 132.083405 0.173 134.060043 0.31 139.050323 4.229 139.054276 0.294 140.04953 1.061 141.057343 0.738 142.065201 10.6 143.073013 10.526 144.04454 0.52 144.080872 12.295 145.064819 0.99 146.05336 0.26 146.060104 56.087002 146.062836 0.419 146.067032 0.32 146.07074 0.729 146.08725 0.377 149.701813 0.147 149.708176 0.277 149.713867 0.287 149.715927 0.688 149.72142 0.326 149.728119 0.201 149.734741 0.111 150.046448 1.116 151.054276 0.312 152.049515 0.154 152.062088 0.467 153.065948 5.073 153.069885 0.204 154.06517 1.202 155.060364 0.52 155.073013 0.367 156.068329 0.442 156.080856 1.666 157.061081 0.86 157.076141 1.666 158.06015 3.83 158.083939 4.633 159.091797 13.997 159.095795 0.127 160.075836 1.807 164.049438 0.113 166.065247 0.436 167.073105 0.696 168.068314 0.266 168.080963 1.103 169.065002 0.41 169.076233 5.274 170.060257 14.376 170.084045 0.616 170.096634 0.486 171.091904 0.328 173.521576 0.139 173.523911 0.306 173.526779 0.261 177.057404 0.247 178.065338 0.812 179.06073 0.236 179.073105 0.356 180.081024 5.22 181.076248 0.723 181.088913 0.128 182.060287 0.549 182.084091 2.099 182.096741 0.398 183.092041 1.804 187.086899 6.341 188.058212 0.113 188.060791 0.444 188.06282 0.238 188.070816 70.635002 188.08078 0.374 188.08371 0.174 188.110413 0.212 190.065109 0.15 192.068359 0.16 193.076263 0.139 195.091888 0.421 196.075943 0.194 196.099548 0.123 197.071075 0.144 197.107544 2.76 198.0914 0.293 199.071594 1.272 199.086761 0.158 205.052841 0.228 205.076355 3.54 205.097473 33.742001 205.108719 0.125 205.114639 0.36 206.084167 4.667 207.09201 1.862 208.07608 1.74 208.100021 0.364 211.087036 0.159 215.081879 0.282 223.086838 0.553 225.089737 0.111 225.102631 16.610001 235.087402 0.169 243.113876 0.244 252.113602 2.263 253.097534 4.808 270.107025 0.222 270.110748 0.238 270.117493 0.293 270.124176 34.956001 273.993103 0.234 280.108673 2.939 298.080505 0.23 298.11908 6.152 316.129486 34.299999 316.161987 0.519 334.140045 0.745 END IONS BEGIN IONS TITLE=CCMSLIB00010152307 PEPMASS=334.14 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=MCE-DRUG NAME=Oglufanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 INCHIAUX=LLEUXCDZPQOJMY-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152307 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152307 SCANS=22583 41.038559 1.245 56.049389 10.393 68.049225 0.573 74.023499 0.736 79.021149 0.625 80.049118 0.538 84.044258 88.657997 84.049835 1.892 84.053337 1.273 84.055824 0.821 85.028229 1.912 91.05442 0.619 97.039528 1.108 97.075867 0.702 102.054916 5.273 108.044441 0.768 111.055222 1.071 115.05423 2.247 117.057251 1.198 117.069794 1.566 118.065041 25.645 125.07093 7.164 129.066132 0.858 130.065216 71.829002 130.087967 0.448 132.080826 27.483999 139.050354 3.366 142.065201 8.031 143.073044 2.948 144.044601 0.928 144.080872 21.922001 146.060074 100.0 146.070709 1.299 146.08725 0.671 153.065964 8.037 157.061081 1.533 158.060486 1.147 158.083954 2.163 159.091843 24.955 160.075882 3.221 169.07637 4.364 170.060333 23.165001 173.522766 0.465 173.527527 0.465 180.081161 1.763 183.092834 0.506 187.086945 11.305 188.070923 64.144997 188.110413 0.378 197.107666 0.654 199.07164 2.267 205.052841 0.407 205.097473 60.16 205.114639 0.642 207.092072 1.004 208.076675 0.487 215.081863 0.502 225.102829 3.948 243.11441 0.414 252.113998 0.618 253.097519 1.6 270.124146 47.888 273.993103 0.418 280.108643 5.24 298.080505 0.41 298.119019 10.968 316.129425 61.154999 316.161987 0.926 334.140045 1.328 END IONS BEGIN IONS TITLE=CCMSLIB00010152308 PEPMASS=334.14 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=MCE-DRUG NAME=Oglufanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 INCHIAUX=LLEUXCDZPQOJMY-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152308 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152308 SCANS=22584 41.038559 1.245 56.049389 10.393 68.049225 0.573 74.023499 0.736 79.021057 0.513 80.049118 0.538 84.044235 88.657997 84.049835 1.892 84.053337 1.273 84.055824 0.821 85.028229 1.912 91.05442 0.619 97.039528 1.108 97.075867 0.702 102.054825 5.273 108.044441 0.768 111.055222 1.071 115.05423 2.247 117.057251 1.198 117.069794 1.566 118.065041 25.645 125.070915 7.164 130.065125 43.148998 132.08075 27.483999 139.050232 2.29 142.065201 8.031 143.073044 2.948 144.044601 0.928 144.080872 21.922001 146.060074 100.0 146.070709 1.299 146.08725 0.671 153.065994 0.675 158.060486 1.147 158.083954 2.163 159.091827 24.955 160.075882 3.221 169.07637 4.364 170.060333 23.165001 173.522766 0.465 180.081161 1.763 183.092834 0.506 187.08699 0.567 188.070984 30.688 197.107666 0.654 207.092072 1.004 208.076675 0.487 225.103012 3.948 252.114182 0.558 END IONS BEGIN IONS TITLE=CCMSLIB00010152309 PEPMASS=334.14 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=MCE-DRUG NAME=Oglufanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 INCHIAUX=LLEUXCDZPQOJMY-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152309 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152309 SCANS=22585 79.021194 1.022 84.044434 3.427 102.054871 2.562 118.064949 1.688 129.065964 1.147 130.06514 89.296997 132.08075 16.92 139.050293 2.208 153.065765 5.851 157.061081 0.955 159.09169 4.569 170.060379 1.189 173.526794 0.749 187.086716 9.205 188.070724 46.047001 199.071503 3.649 205.097305 74.102997 205.114639 1.05 225.10228 0.706 253.097107 1.55 270.123871 60.417 280.108429 8.021 298.118835 17.934999 316.129303 100.0 316.161987 1.514 334.140045 2.172 END IONS BEGIN IONS TITLE=CCMSLIB00010152310 PEPMASS=334.14 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=MCE-DRUG NAME=Oglufanide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 INCHIAUX=LLEUXCDZPQOJMY-AAEUAGOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152310 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152310 SCANS=22586 79.021187 0.726 84.044487 9.559 102.055084 4.863 118.065216 1.551 125.071075 1.169 129.066269 1.195 130.065338 100.0 130.087967 0.624 132.080978 29.165001 139.050461 4.686 146.060577 0.932 153.066055 11.189 157.061081 2.134 159.09198 6.334 170.060303 2.091 173.528259 0.647 187.087067 15.739 188.070984 89.303001 188.110413 0.526 199.071777 3.156 205.052841 0.566 205.097595 83.754997 215.081863 0.7 225.102417 1.668 243.11441 0.576 252.113846 0.86 253.097763 2.227 270.124359 66.669998 273.993103 0.582 280.108856 7.294 298.080505 0.571 298.119293 9.704 316.129761 31.627001 END IONS BEGIN IONS TITLE=CCMSLIB00010152311 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152311 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152311 SCANS=22587 41.038639 0.504 42.033901 3.392 43.017914 2.673 44.049541 2.84 45.033554 14.396 55.017864 20.672001 55.05426 3.236 56.049503 1.802 57.057327 3.411 58.065132 4.043 68.049446 9.399 70.065109 1.356 71.012764 1.143 71.072945 0.847 72.044426 0.534 72.080727 36.308998 73.028366 30.419001 82.065117 4.705 83.049004 4.766 83.072929 2.782 84.080765 1.345 86.060066 0.54 95.049126 2.053 97.028343 13.922 97.064758 0.758 98.096397 49.813999 100.07576 0.536 101.019325 0.572 101.023285 100.0 101.026382 1.508 112.112106 1.174 116.070618 2.217 116.10688 23.607 116.116547 0.91 127.076103 0.974 129.054626 59.59 140.106995 9.645 149.713364 0.576 149.715973 2.813 149.718124 0.944 158.117584 18.653 171.065247 1.645 173.512573 0.874 173.517151 2.265 173.519958 2.958 173.524628 3.439 173.526688 1.451 173.53096 2.506 241.107529 1.846 244.118744 1.048 286.127716 0.987 286.165466 78.780998 END IONS BEGIN IONS TITLE=CCMSLIB00010152312 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152312 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152312 SCANS=22588 55.017715 7.071 58.065121 5.132 68.049294 1.595 72.080643 8.648 73.028183 13.205 83.049004 6.05 95.049118 2.606 97.028175 9.764 98.096329 29.862 101.023186 63.890999 116.070663 2.814 116.10685 29.966 116.116547 1.155 127.076103 1.236 129.054611 66.894997 140.106949 12.243 158.117569 23.677 171.06514 2.087 173.512573 1.11 173.517151 2.876 173.519745 3.755 173.52507 4.36 173.53096 3.181 241.107544 2.343 244.118881 1.33 286.127716 1.253 286.165466 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152313 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152313 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152313 SCANS=22589 55.017715 11.067 68.049294 2.497 72.080582 13.535 73.028183 20.669001 83.048874 3.322 97.028175 15.283 98.096214 27.094999 101.023102 100.0 116.070526 4.404 116.106911 4.906 129.054428 11.418 158.117294 2.836 171.06514 3.267 173.519745 5.877 173.52597 6.824 END IONS BEGIN IONS TITLE=CCMSLIB00010152314 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152314 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152314 SCANS=22590 58.065163 7.671 72.080765 10.101 83.049133 9.044 95.049118 3.895 98.096451 44.639999 101.023346 52.839001 116.070839 3.235 116.107079 44.794998 116.116547 1.727 127.076103 1.848 129.054672 100.0 140.107117 18.302 158.117722 35.394001 173.512573 1.659 173.517151 4.299 173.53096 4.756 241.107544 3.503 244.118881 1.989 286.127716 1.873 286.16571 70.996002 END IONS BEGIN IONS TITLE=CCMSLIB00010152315 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152315 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152315 SCANS=22591 58.064957 1.439 72.080406 1.77 83.048744 1.873 98.096024 5.043 101.023071 2.58 116.106583 27.000999 129.054276 9.675 140.106735 8.748 158.117203 8.248 173.52417 4.309 173.527649 3.909 286.165375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152316 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152316 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152316 SCANS=22592 55.017685 11.067 68.049294 2.497 72.080566 13.535 73.028175 20.669001 83.048874 3.322 97.028168 15.283 98.096207 27.094999 101.023094 100.0 116.070526 4.404 116.106911 4.906 129.054413 11.418 158.117294 2.836 171.06514 3.267 173.519745 5.877 END IONS BEGIN IONS TITLE=CCMSLIB00010152317 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152317 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152317 SCANS=22593 58.065208 7.671 72.080795 10.101 83.049179 9.044 95.049118 3.895 98.096497 44.639999 101.023392 52.839001 116.070839 3.235 116.107132 44.794998 116.116547 1.727 127.076103 1.848 129.054703 100.0 140.107117 18.302 158.117767 35.394001 173.512573 1.659 173.53096 4.756 241.107544 3.503 244.118881 1.989 286.127716 1.873 286.165649 70.996002 END IONS BEGIN IONS TITLE=CCMSLIB00010152318 PEPMASS=862.516 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=MCE-DRUG NAME=erythromycin ethylsuccinate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C INCHI=InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 INCHIAUX=NSYZCCDSJNWWJL-YXOIYICCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152318 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152318 SCANS=22594 58.064957 1.439 72.080406 1.77 83.048744 1.873 98.096024 5.043 101.023071 2.58 116.106575 27.000999 129.05426 9.675 140.10672 8.748 158.117233 8.248 173.52417 4.309 286.165375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152324 PEPMASS=271.13 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=MCE-DRUG NAME=voxtalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152324 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152324 SCANS=22600 42.03389 0.258 43.029125 0.42 46.994873 0.255 51.022949 2.576 60.774967 0.214 61.010429 0.738 62.018219 1.145 63.02293 0.133 63.026123 0.247 65.038551 0.333 67.029007 0.16 69.008331 0.23 75.022896 0.212 76.018135 0.169 77.038528 2.244 78.033798 0.506 79.020935 0.375 79.02906 0.109 81.044678 0.165 86.034821 0.118 88.018105 0.304 89.038544 0.163 90.033813 0.171 91.028984 0.107 91.054192 0.514 92.049446 0.778 93.044754 0.16 95.049088 1.997 96.044327 0.294 100.018143 0.257 101.038513 0.111 102.033775 0.979 103.054153 1.414 104.049416 4.413 105.033401 0.726 105.044693 1.807 105.057236 0.157 106.028687 0.149 106.052505 0.148 110.060127 0.118 112.018089 0.199 114.033813 0.126 115.029045 0.301 115.041641 0.24 116.049446 1.223 117.044693 0.382 117.05735 0.124 118.052483 0.187 118.065048 1.088 119.04908 0.209 119.06028 2.082 120.044373 0.308 120.055573 1.07 121.039635 0.116 127.029068 0.144 128.049423 7.17 129.044678 5.05 130.028763 0.385 130.039948 1.631 130.052643 0.265 130.065125 0.713 131.047623 0.131 131.060333 1.448 132.044296 4.849 132.055527 1.18 132.068161 0.118 133.039673 0.295 133.063461 0.121 134.060028 0.246 134.071274 0.173 135.055267 0.403 139.029068 0.374 142.039963 1.033 142.052505 0.362 143.047745 0.26 143.060394 3.078 144.044464 0.224 144.055618 1.072 144.068039 0.14 145.039566 0.179 145.075958 2.388 146.059967 1.057 146.071289 1.051 147.055222 0.765 147.066528 1.588 148.050659 0.164 148.074356 0.179 149.070862 0.121 149.709015 0.328 149.713501 0.185 149.715576 0.519 149.723618 0.254 150.054657 0.242 151.049988 0.115 153.044662 0.963 154.039948 0.797 155.035233 0.117 155.047913 0.176 155.060364 1.15 156.044388 0.531 156.055588 7.814 156.0681 0.178 157.03949 0.518 157.050934 1.089 157.063507 0.759 158.058746 0.139 158.071365 0.794 159.055267 0.127 159.066605 0.485 160.050583 1.441 160.074417 0.302 160.087006 0.114 161.070969 0.184 161.082214 1.704 162.066254 0.117 164.959671 0.244 166.040176 0.22 167.035324 0.281 168.043091 0.146 169.063431 0.14 170.07135 4.173 171.055298 1.899 171.066727 1.926 171.079224 0.145 172.050659 0.398 172.074371 0.533 172.087082 0.91 173.071045 4.007 173.082291 0.418 173.521393 0.116 173.523987 0.321 173.526001 0.3 174.053879 0.542 174.06633 4.614 174.077698 0.242 175.050339 0.454 175.061569 0.715 180.055664 0.321 181.039673 0.158 181.05101 0.88 182.035004 0.345 182.058853 0.458 183.042892 0.307 183.066696 8.706 184.050507 1.025 184.061905 0.549 185.045883 0.335 185.082321 0.471 186.090027 0.613 187.061661 0.107 187.0979 3.194 188.081787 0.417 188.093155 0.168 189.065994 0.175 189.077148 12.173 196.074112 0.108 197.082275 2.029 198.066315 3.118 198.07753 0.733 198.089981 0.144 199.050232 0.19 199.061508 0.84 200.045609 0.143 200.069412 0.445 200.09314 2.857 201.077271 2.349 202.072586 0.769 208.062103 1.388 209.045914 0.362 210.966476 0.67 213.07695 0.157 214.085022 2.221 215.080719 0.209 215.092926 21.896999 215.104431 0.516 215.129288 0.123 216.076965 0.823 216.088104 6.502 224.080795 0.118 225.081635 0.122 225.088562 16.629 226.072571 3.334 242.091522 0.536 243.084229 0.686 243.08754 0.32 243.099014 100.0 243.113586 0.554 243.120087 1.327 243.123596 0.782 243.1577 0.409 271.062042 0.469 271.103485 1.002 271.130829 67.866997 END IONS BEGIN IONS TITLE=CCMSLIB00010152325 PEPMASS=271.13 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=MCE-DRUG NAME=voxtalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152325 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152325 SCANS=22601 43.029068 0.333 46.994873 0.376 61.010429 1.087 62.018219 1.687 63.026123 0.364 79.020935 0.553 103.054047 0.681 104.049255 2.582 105.033272 0.46 105.044769 0.478 118.065002 0.856 119.060081 2.145 120.055443 0.402 128.049316 5.969 129.044662 1.236 130.02887 0.451 130.06517 0.904 131.060257 1.571 132.044174 7.145 132.055374 0.535 143.060349 2.011 144.055664 0.369 145.075897 3.518 146.059723 0.697 146.071533 0.952 147.055176 1.066 147.06662 1.1 149.709015 0.483 149.723618 0.375 150.054474 0.357 153.044464 0.537 155.060379 1.687 156.055664 2.366 157.038925 0.343 157.05101 0.696 157.063614 0.671 158.071533 0.732 159.066711 0.605 160.050552 1.448 161.082825 0.334 164.959671 0.359 170.07132 6.148 171.055084 1.711 171.067398 0.949 172.074234 0.498 172.087189 0.939 173.070999 5.904 173.525955 0.442 174.066284 4.194 175.061768 0.837 181.051361 0.395 183.066772 8.06 184.049591 0.548 185.08252 0.335 186.089844 0.843 187.097885 4.707 188.081528 0.503 189.077164 7.489 197.082275 2.99 198.06636 4.594 199.061691 0.529 200.069458 0.614 200.093063 3.649 201.077332 3.462 202.072647 1.132 208.062485 1.161 210.966476 0.987 214.084946 1.224 215.092926 11.385 216.087677 3.357 225.08873 12.481 226.072601 2.291 242.091782 0.648 243.099014 74.223999 243.120087 1.956 243.1577 0.603 271.062042 0.691 271.103485 1.476 271.130829 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152326 PEPMASS=271.13 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=MCE-DRUG NAME=voxtalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152326 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152326 SCANS=22602 43.029068 1.354 46.994873 1.527 61.010532 4.415 62.018318 6.849 79.021019 1.783 103.054047 2.765 104.049278 10.482 105.033272 1.866 105.044769 1.94 118.065002 3.474 119.060196 8.708 120.055443 1.63 128.049377 24.232 129.044662 5.018 130.02887 1.83 130.06517 3.671 131.060394 6.377 132.044342 29.007 132.055374 2.171 143.060349 8.163 144.055664 1.498 145.075989 14.284 146.059723 2.832 146.071533 3.864 147.055252 4.329 147.06662 4.467 150.054474 1.449 153.044464 2.179 155.060379 6.847 156.055725 9.606 157.038925 1.392 157.05101 2.826 157.063614 2.723 158.071533 2.974 159.066711 2.456 160.050568 5.878 161.082825 1.358 170.071426 24.962 171.055145 6.948 171.067398 3.852 172.074234 2.02 172.087479 3.811 173.071182 23.972 174.066483 17.025999 175.061813 3.398 181.051361 1.605 183.066879 32.722 184.049591 2.224 185.08252 1.361 186.090088 3.422 187.098099 19.108999 188.081528 2.041 189.077332 30.405001 197.082474 12.14 198.066559 18.652 199.061691 2.148 200.069458 2.492 200.093292 14.816 201.077484 14.054 202.072647 4.598 208.062485 4.714 214.085495 4.645 215.093353 22.239 216.087967 13.63 225.088913 50.674 226.0728 9.3 243.099533 100.0 271.131622 2.918 END IONS BEGIN IONS TITLE=CCMSLIB00010152327 PEPMASS=271.13 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=MCE-DRUG NAME=voxtalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152327 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152327 SCANS=22603 62.018333 0.567 63.026123 0.364 79.021172 0.477 149.709015 0.483 149.723618 0.375 210.966476 0.987 215.092957 0.586 243.09938 7.981 271.062042 0.691 271.103485 1.476 271.130859 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152328 PEPMASS=271.13 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=MCE-DRUG NAME=voxtalisib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152328 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152328 SCANS=22604 61.010269 0.92 62.01807 2.136 79.020668 0.745 104.049133 0.573 119.059509 0.581 128.048874 1.074 131.059799 0.613 132.043854 4.723 145.075455 1.036 147.055038 0.811 156.055237 0.469 160.050522 0.543 164.959671 0.484 170.070877 2.173 171.054916 0.932 172.086838 1.015 173.070648 4.232 173.525955 0.595 174.065857 2.499 175.061646 0.509 183.066162 1.826 186.08931 0.524 187.097565 4.277 189.076828 5.093 197.082001 2.818 198.066071 4.034 200.092712 3.079 201.076981 1.953 202.072632 0.906 214.084442 1.649 215.092712 15.338 216.08728 3.34 225.088348 8.55 226.072205 1.554 242.091782 0.873 243.098801 100.0 243.120087 2.635 243.1577 0.812 271.130524 16.155001 END IONS BEGIN IONS TITLE=CCMSLIB00010152329 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152329 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152329 SCANS=22605 40.039036 0.925 40.041164 0.817 41.038651 1.799 42.033806 0.605 43.054253 0.672 44.049423 0.982 46.065155 0.175 50.015141 0.408 51.022968 3.664 53.002205 0.084 54.010056 0.122 55.017914 0.078 55.054161 0.536 56.049477 0.366 57.057312 0.238 57.069752 1.338 58.061138 0.332 58.064945 43.939999 58.068401 1.453 58.071701 0.513 62.015095 0.433 63.022919 3.49 65.038544 35.73 65.040962 0.187 69.06971 0.345 70.065094 0.285 71.072906 0.79 71.085335 0.454 72.080635 1.151 79.02095 0.414 83.085312 0.201 84.080734 0.54 85.101074 0.151 89.038521 0.112 90.087639 0.164 90.093025 0.142 91.054031 100.0 91.056786 0.969 91.060249 1.779 91.064186 1.632 91.067123 0.962 91.071098 0.434 97.101151 0.093 136.111664 0.22 149.705139 0.15 149.711731 0.262 149.713928 0.269 149.717178 0.345 149.724442 0.188 149.730637 0.109 149.736588 0.081 173.518982 0.21 173.521088 0.213 173.523911 0.238 173.530914 0.177 268.300201 17.103001 360.255646 0.341 360.281433 0.229 360.362457 48.001999 360.466705 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010152330 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152330 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152330 SCANS=22606 40.039036 0.925 40.041164 0.817 41.038567 0.171 42.033756 0.605 43.054142 0.222 44.04937 0.982 55.054096 0.474 56.049408 0.149 57.069672 1.338 58.061138 0.332 58.064896 43.939999 58.068401 1.453 58.071701 0.513 65.038368 2.263 69.069626 0.345 71.085289 0.454 72.080482 0.586 79.02095 0.414 83.085205 0.201 85.101082 0.151 90.087639 0.164 90.093025 0.142 91.053909 100.0 91.060341 1.779 91.064186 1.632 91.067123 0.962 91.071098 0.434 136.111664 0.22 173.518982 0.21 173.521088 0.213 173.530914 0.177 268.300262 17.103001 360.255646 0.341 360.281433 0.229 360.362457 48.001999 360.466705 0.296 END IONS BEGIN IONS TITLE=CCMSLIB00010152331 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152331 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152331 SCANS=22607 41.038567 0.171 42.033772 0.605 43.054142 0.222 44.049397 0.982 55.054096 0.474 56.049408 0.149 57.069706 1.338 58.064953 43.939999 58.068356 1.143 58.071712 0.425 65.038391 2.263 69.069717 0.345 71.085327 0.454 72.080482 0.586 79.021004 0.287 83.085205 0.201 85.101082 0.151 91.053993 100.0 91.060127 1.169 91.064354 1.423 91.067116 0.962 91.071236 0.415 173.520294 0.199 173.530914 0.177 268.300598 4.681 END IONS BEGIN IONS TITLE=CCMSLIB00010152332 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152332 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152332 SCANS=22608 40.039036 1.927 40.041164 1.703 58.064945 1.518 79.020958 0.863 90.087639 0.342 90.093025 0.297 91.053963 6.196 173.519775 0.348 173.52182 0.443 268.30011 5.472 360.255646 0.711 360.281433 0.476 360.362457 100.0 360.466705 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010152333 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152333 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152333 SCANS=22609 42.033722 0.32 44.049313 0.544 57.069576 0.587 58.061138 0.38 58.064838 49.716999 58.068443 1.663 58.07169 0.587 65.038292 0.764 69.069466 0.218 71.085236 0.36 79.020905 0.34 91.05381 100.0 91.060478 2.036 91.064041 1.868 91.067131 0.978 91.070969 0.496 136.111664 0.252 173.518341 0.241 268.300171 19.579 360.362823 2.208 END IONS BEGIN IONS TITLE=CCMSLIB00010152334 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152334 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152334 SCANS=22610 41.038567 0.171 42.033775 0.605 43.054142 0.222 44.049385 0.982 55.05407 0.474 56.049408 0.149 57.069698 1.338 58.064945 43.939999 58.068352 1.143 58.070099 0.922 58.071712 0.425 65.038383 2.263 69.069687 0.345 71.085365 0.454 72.080475 0.586 79.021057 0.22 83.085205 0.201 85.101082 0.151 91.05397 100.0 91.060188 1.169 91.064339 1.423 91.067108 0.962 91.071365 0.415 173.520294 0.199 268.300598 4.681 END IONS BEGIN IONS TITLE=CCMSLIB00010152335 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152335 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152335 SCANS=22611 40.039078 1.927 40.041199 1.703 58.064999 1.518 79.021065 0.863 90.087639 0.342 90.093025 0.297 91.054054 6.196 173.52182 0.443 268.300171 5.472 360.255646 0.711 360.281433 0.476 360.362488 100.0 360.466431 0.617 END IONS BEGIN IONS TITLE=CCMSLIB00010152336 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Cetalkonium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 INCHIAUX=QDYLMAYUEZBUFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152336 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152336 SCANS=22612 42.033722 0.32 44.049297 0.544 57.069557 0.587 58.061131 0.38 58.064831 49.716999 58.068447 1.663 58.069981 1.184 58.07169 0.587 65.038292 0.764 69.069466 0.218 71.085159 0.36 79.020958 0.34 91.053802 100.0 91.060486 2.036 91.063995 1.868 91.067032 0.978 91.070969 0.496 136.111664 0.252 268.300171 19.579 360.362793 2.208 END IONS BEGIN IONS TITLE=CCMSLIB00010152337 PEPMASS=367.167 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=MCE-DRUG NAME=Rilpivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 INCHI=InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ INCHIAUX=YIBOMRUWOWDFLG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152337 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152337 SCANS=22613 40.794945 1.362 40.797127 1.778 51.02298 0.563 63.022923 1.781 69.044548 1.087 75.022896 0.787 77.038544 1.929 81.044678 1.19 87.022896 1.862 88.018112 0.732 89.038551 0.722 91.054283 0.419 95.049126 2.014 99.022942 0.683 111.022995 0.776 112.018135 0.446 113.038666 0.542 114.033813 0.958 114.04641 0.953 115.054207 3.538 116.049484 1.616 116.062019 0.553 117.04451 0.421 117.057289 0.464 119.049187 0.534 125.038513 1.319 126.046379 2.3 127.054222 4.042 128.049484 1.493 128.062012 9.124 129.0448 0.419 129.057297 2.46 129.069794 11.008 130.065125 1.64 131.060425 0.888 137.038605 2.7 138.033798 1.203 138.046402 6.821 139.041794 0.455 139.05426 5.444 140.0495 3.69 140.062042 1.325 141.057281 1.997 141.069901 2.181 142.065216 1.285 143.072968 1.993 144.055557 6.945 144.080811 1.316 145.064804 5.226 146.060028 0.449 149.700897 0.472 149.707169 0.926 149.71405 2.299 149.716324 1.878 149.720322 1.329 149.727173 0.783 149.746979 0.434 150.046417 1.867 151.05426 2.964 152.049469 1.288 152.062088 7.291 153.044785 0.91 153.057297 3.303 153.069809 2.655 154.065079 21.885 155.060318 3.976 155.072983 2.287 156.055862 3.069 156.08078 14.336 157.052505 0.898 157.07547 0.967 157.08876 2.794 158.084259 1.923 163.05426 1.121 164.04953 20.413 164.061996 0.47 165.044846 1.856 165.057419 11.95 166.052612 0.948 166.065247 6.883 167.060471 0.618 167.073059 22.02 168.055634 1.933 168.068253 1.744 168.080902 16.83 169.064911 5.132 169.076233 1.554 170.060135 1.781 170.071213 2.1 170.096603 2.703 171.091782 1.95 172.099625 2.74 173.107681 1.381 173.516205 0.849 173.522095 1.069 173.524094 1.363 174.985413 0.926 175.041824 0.615 177.057449 1.949 178.065277 4.738 179.060532 8.179 179.07312 1.792 180.068268 1.823 180.080978 13.459 181.076111 37.613998 181.088852 10.076 182.071701 0.538 182.083984 71.531998 182.096375 0.533 183.067902 1.808 183.079086 0.788 183.091858 8.757 188.049606 0.835 189.044922 0.688 190.052734 0.51 190.065247 3.137 191.060471 14.87 191.073044 2.715 192.05806 0.419 192.068268 84.386002 193.063705 0.659 193.076126 10.215 194.060135 1.079 194.071381 1.321 194.083939 5.738 195.066986 6.966 195.081192 0.587 195.091751 100.0 195.097092 0.451 196.087173 0.513 196.099609 11.163 197.08226 1.268 197.107498 16.698999 199.087097 1.301 203.060577 1.232 204.055862 0.562 204.068375 0.752 205.076187 15.219 206.071457 2.201 206.084061 16.358999 207.066818 2.151 207.079544 4.033 207.091873 69.432999 208.075089 0.625 208.087158 8.479 208.099762 5.493 209.095016 4.943 211.086945 1.154 217.064026 1.574 222.102982 2.629 223.087036 0.626 223.110657 1.749 224.1185 29.872999 225.102432 0.716 230.071533 1.827 231.079285 1.541 232.087173 2.39 233.082397 0.589 234.090485 1.068 234.98848 1.396 249.11409 1.677 350.140442 0.991 367.166473 83.639999 END IONS BEGIN IONS TITLE=CCMSLIB00010152338 PEPMASS=367.167 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=MCE-DRUG NAME=Rilpivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 INCHI=InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ INCHIAUX=YIBOMRUWOWDFLG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152338 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152338 SCANS=22614 40.794945 1.628 40.797127 2.126 69.044548 1.3 81.044678 1.423 115.054222 1.019 128.061966 7.039 129.069763 13.162 130.065216 1.022 131.060425 1.062 141.057327 2.253 144.055557 8.304 144.080811 1.573 145.064804 2.093 149.712967 2.749 153.069748 3.174 154.065033 7.019 155.060135 1.564 155.073166 2.497 156.055542 3.669 156.08075 17.141001 157.07547 1.156 157.08876 3.341 158.084259 2.299 167.07309 2.291 168.05545 2.203 168.080963 7.174 169.076248 1.858 170.071213 2.51 170.096603 3.232 171.091782 2.331 172.099625 3.276 173.107681 1.651 173.516205 1.016 173.526215 1.196 174.985413 1.107 180.081039 16.091 181.07579 5.594 181.089554 3.413 182.084015 27.766001 183.091965 3.913 192.06839 26.280001 193.076019 2.638 195.067902 3.882 195.091858 38.880001 196.099792 6.551 197.10759 19.966 199.087097 1.556 205.076416 2.705 206.084183 8.247 207.091949 29.167999 208.09993 2.036 209.095032 5.91 211.086945 1.379 217.064606 0.98 222.103043 3.143 224.118561 20.548 232.087234 2.857 234.090469 1.277 234.98848 1.669 249.11409 2.005 350.140442 1.184 367.166473 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152339 PEPMASS=367.167 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=MCE-DRUG NAME=Rilpivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 INCHI=InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ INCHIAUX=YIBOMRUWOWDFLG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152339 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152339 SCANS=22615 69.044548 3.343 81.044678 3.66 115.054222 2.621 128.061966 18.103001 129.069763 33.851002 130.065216 2.628 131.060425 2.731 141.057327 5.795 144.055557 21.358 144.080811 4.047 145.064804 5.383 153.069748 8.165 154.065033 18.054001 155.060135 4.023 155.073166 6.423 156.055542 9.437 156.08075 44.084999 157.07547 2.973 157.08876 8.592 158.084259 5.913 167.07309 5.894 168.05545 5.665 168.080963 18.451 169.076248 4.778 170.071213 6.456 170.096603 8.312 171.091782 5.996 172.099625 8.425 173.107681 4.246 173.516205 2.612 173.526215 3.076 174.985413 2.847 180.081039 41.386002 181.07579 14.388 181.089554 8.779 182.084015 71.413002 183.091965 10.064 192.06839 67.592003 193.076019 6.786 195.067902 9.984 195.091858 100.0 196.099792 16.849001 197.10759 51.352001 199.087097 4.002 205.076416 6.958 206.084183 21.211 207.091949 75.018997 208.09993 5.236 209.095032 15.2 211.086945 3.547 217.064606 2.519 222.103043 8.084 224.118561 52.849998 232.087234 7.349 234.090469 3.285 249.11409 5.156 350.140442 3.046 367.167542 8.75 END IONS BEGIN IONS TITLE=CCMSLIB00010152340 PEPMASS=367.167 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=MCE-DRUG NAME=Rilpivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 INCHI=InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ INCHIAUX=YIBOMRUWOWDFLG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152340 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152340 SCANS=22616 40.794945 1.628 40.797127 2.126 149.712967 2.749 234.98848 1.669 367.166443 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152341 PEPMASS=367.167 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=MCE-DRUG NAME=Rilpivirine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1 INCHI=InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ INCHIAUX=YIBOMRUWOWDFLG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152341 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152341 SCANS=22617 69.044647 2.504 81.044678 3.66 115.054222 2.621 128.061951 16.354 129.069748 33.851002 130.065216 2.628 131.060425 2.731 141.057465 4.815 144.055573 20.716999 144.081009 3.339 145.064819 5.383 153.069672 7.908 154.065079 15.452 155.060089 4.023 155.073074 5.09 156.055466 9.437 156.08075 44.084999 157.07547 2.973 157.08873 8.592 158.084152 4.183 167.073242 5.894 168.055679 5.665 168.080963 18.451 169.076126 4.067 170.07132 6.456 170.096725 8.312 171.091995 5.099 172.099716 8.425 173.107346 4.246 173.516205 2.612 174.985519 2.631 180.081055 41.386002 181.075729 14.388 181.089554 8.779 182.084045 70.320999 183.091843 9.485 192.06839 67.592003 193.075897 6.786 195.067825 9.984 195.091873 100.0 196.099854 16.849001 197.10762 51.352001 199.08728 4.002 205.076309 6.958 206.084259 21.211 207.091965 75.018997 208.099716 4.958 209.095062 12.552 217.064606 2.519 222.10321 7.991 224.118637 52.849998 232.08699 5.372 234.090469 3.285 249.114166 4.252 350.140442 3.046 367.168396 8.192 END IONS BEGIN IONS TITLE=CCMSLIB00010152342 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152342 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152342 SCANS=22618 41.038685 0.269 43.017902 0.408 45.033558 0.424 48.765808 0.19 50.015179 0.241 51.022972 2.402 52.030796 1.237 53.002247 0.432 53.03862 23.504999 54.046471 0.234 55.017876 1.526 55.054287 0.494 56.049522 0.264 63.022942 0.856 64.030807 0.268 65.038582 3.106 66.010002 0.358 66.04641 3.963 67.054222 2.035 68.02565 0.614 68.062035 0.23 68.997131 0.34 69.033485 0.32 71.049126 0.381 75.02298 0.253 75.04406 0.23 76.030754 0.597 77.038551 9.258 78.033821 0.694 78.046387 3.097 79.017822 0.891 79.041634 0.358 79.054207 7.801 80.02565 0.466 80.049446 0.66 81.033485 15.275 81.035561 0.24 81.069839 3.054 83.049095 0.193 87.022934 0.351 88.030762 0.186 89.038544 2.983 90.046387 0.859 91.041679 0.302 91.054199 1.908 92.025681 3.179 92.049469 0.616 93.033539 0.529 93.057304 1.598 94.004929 0.672 94.041313 1.992 94.065063 0.62 95.049133 13.422 96.04435 0.697 96.056953 6.605 99.044037 0.232 102.046364 1.348 103.054207 14.487 104.049477 1.544 104.062042 1.22 105.033493 0.561 105.044716 1.82 105.057312 0.969 105.06987 0.376 106.041328 1.015 106.065125 0.481 107.012764 4.688 107.049149 0.405 108.020569 1.896 108.056984 1.714 109.028427 5.283 109.064796 3.42 111.022926 0.229 111.04406 0.624 111.080437 0.753 113.038567 0.305 113.059708 1.099 115.041733 0.229 115.054245 4.269 116.049469 0.648 116.062035 1.305 117.057281 1.677 117.069794 0.656 118.065102 1.988 119.072968 0.239 120.080719 0.973 121.028435 4.767 122.036232 5.941 123.022957 0.186 123.044029 0.631 124.051895 7.448 125.0597 0.359 128.049438 0.881 128.062027 0.179 129.057281 0.362 129.069778 0.256 130.059311 0.299 130.065155 48.596001 130.067551 0.547 130.070892 0.367 131.049179 2.158 131.072968 48.591 131.075302 0.506 131.078751 0.367 132.044418 1.346 132.057022 0.948 132.080765 2.307 133.052216 0.238 133.064774 0.173 133.088593 0.267 134.03627 0.735 134.060013 0.237 135.02298 0.187 136.015518 0.307 137.023376 5.631 139.054581 0.202 139.075363 5.855 140.049545 0.239 141.057312 0.526 142.065186 1.742 143.072998 14.114 144.080826 1.096 145.064835 0.293 146.060028 0.303 146.096466 0.274 147.067871 0.528 147.080399 1.247 148.075867 1.057 149.697647 0.175 149.70517 0.344 149.712662 0.501 149.715652 0.762 149.71907 0.521 149.726151 0.354 150.031143 0.301 150.046463 0.722 151.039017 6.398 152.046814 12.413 152.062073 0.434 156.04155 0.188 158.060135 3.671 159.067947 40.185001 159.075455 0.21 160.075745 1.937 161.038696 0.34 161.059799 0.202 161.083542 0.826 162.046524 0.205 162.091492 0.542 163.054352 0.748 164.062073 0.322 164.107269 0.182 165.069992 0.463 167.070358 9.171 167.07309 0.25 169.064987 0.396 172.076126 0.523 173.083679 1.655 173.51503 0.512 173.521347 0.86 173.523712 0.979 173.526459 0.502 173.528122 0.938 173.532196 0.623 174.0466 0.207 174.078827 0.589 174.082565 0.771 174.091507 100.0 174.100357 0.621 174.102814 0.29 176.062302 0.821 176.107346 0.67 177.05748 0.203 178.065384 0.48 178.086517 0.303 179.060638 0.232 180.041656 0.231 180.080917 0.595 181.088684 0.456 185.081146 1.818 186.091629 0.815 187.054443 0.267 188.062408 0.197 188.10701 1.25 189.069992 0.6 190.065262 0.66 190.087219 0.438 191.073105 0.995 192.068207 0.356 192.080826 0.623 192.102051 7.272 193.07634 0.291 193.088715 0.328 194.096207 0.188 195.049438 0.616 195.054718 0.543 195.065292 96.737 195.075867 0.656 196.075729 0.321 199.086929 0.282 200.062241 0.55 200.107346 1.233 201.057617 0.239 201.070068 0.361 202.065231 0.361 202.077942 0.655 203.073257 0.568 204.08107 0.865 204.102249 1.136 205.076279 0.327 208.076385 0.185 209.083969 0.289 215.118195 0.442 223.099564 0.243 224.107224 0.95 224.12854 2.969 227.073212 0.233 227.116867 0.418 228.0811 0.569 229.088974 0.251 230.096786 0.539 235.099426 0.34 236.094528 0.478 236.107239 0.725 236.128448 9.62 237.115143 0.525 238.123642 0.475 240.080933 0.241 241.08876 0.389 242.096237 0.207 251.117584 0.462 276.138855 0.477 336.159302 0.74 365.186188 1.372 397.212952 1.838 609.282593 3.846 END IONS BEGIN IONS TITLE=CCMSLIB00010152343 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152343 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152343 SCANS=22619 53.038662 1.067 79.054153 3.3 81.033409 1.357 81.069733 1.36 91.054146 2.238 94.065002 1.551 95.049072 1.709 109.064758 2.907 111.04409 1.562 115.05423 1.32 117.069641 1.08 122.036201 1.427 124.051933 2.388 130.065201 2.047 131.072891 3.565 132.080582 1.801 139.075363 5.02 142.065262 1.072 143.072983 4.155 144.080872 2.125 147.080276 1.575 148.075867 2.645 152.046768 6.611 159.067932 9.766 160.075745 4.847 161.083542 2.067 162.091492 1.357 167.070435 5.108 172.076263 1.31 173.083313 1.187 173.51503 1.281 173.52121 2.152 173.528732 2.348 173.532196 1.559 174.078827 1.473 174.091629 79.489998 176.107468 1.677 185.081604 2.051 186.091629 2.04 188.10701 3.129 190.087219 1.097 192.102036 9.595 195.049438 1.541 195.06543 100.0 200.107346 3.087 204.102371 2.842 215.118195 1.107 224.128662 4.219 227.116867 1.047 236.128601 10.927 238.123642 1.189 251.117584 1.156 276.138855 1.193 336.159302 1.851 365.186188 3.433 397.212952 4.601 609.282593 9.627 END IONS BEGIN IONS TITLE=CCMSLIB00010152344 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152344 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152344 SCANS=22620 53.038662 1.788 79.054153 5.527 81.033409 2.273 81.069733 2.279 91.054146 3.749 94.065071 2.598 95.049072 2.863 109.064758 4.87 111.0439 2.579 115.05423 2.211 117.069641 1.809 122.036201 2.39 124.051933 4.001 130.065201 3.428 131.072891 5.972 132.080612 3.017 139.075302 8.409 142.065262 1.795 143.072983 6.959 144.080872 3.559 147.080276 2.639 148.075714 3.357 152.046707 11.073 159.067871 16.358 160.075714 8.119 161.083542 3.462 162.09166 2.273 167.070465 8.556 172.076462 2.195 173.083313 1.988 173.52121 3.605 174.091507 100.0 185.081604 3.436 186.091492 3.417 188.106796 4.242 192.101669 5.147 195.065277 92.126999 200.107086 3.91 204.102158 2.657 227.116867 1.753 236.127747 2.436 251.117584 1.936 276.13858 1.906 END IONS BEGIN IONS TITLE=CCMSLIB00010152345 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152345 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152345 SCANS=22621 173.527878 24.389 173.531296 16.195 174.091293 11.529 195.06543 88.410004 397.213257 47.787998 609.282593 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152346 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152346 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152346 SCANS=22622 94.064911 1.111 111.044281 1.562 132.080551 1.104 139.075546 1.377 148.075974 2.645 152.047073 1.567 159.068161 2.533 160.07579 3.285 162.091278 1.029 167.070358 2.164 172.076019 1.041 173.51503 1.281 173.529816 1.874 173.533234 1.333 174.078827 1.473 174.091736 79.489998 176.107468 1.677 186.091843 1.338 188.107178 3.129 190.087219 1.097 192.102142 9.595 195.049438 1.541 195.065521 100.0 200.107544 3.087 204.102493 2.842 215.118195 1.107 224.128662 4.219 236.128708 10.927 238.123642 1.189 276.13913 1.193 336.159302 1.851 365.186188 3.433 397.212372 2.555 END IONS BEGIN IONS TITLE=CCMSLIB00010152347 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152347 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152347 SCANS=22623 53.038662 1.788 79.054153 5.527 81.033409 2.273 81.069733 2.279 91.054146 3.749 94.065071 2.598 95.049072 2.863 109.064796 4.87 111.0439 2.579 115.05423 2.211 117.069641 1.809 122.036201 2.39 124.051933 4.001 130.065201 3.428 131.072906 5.972 132.080612 3.017 139.075302 8.409 142.065262 1.795 143.072998 6.959 144.080795 3.559 147.080276 2.639 148.075684 3.357 152.046646 11.073 159.06781 16.358 160.075653 8.119 161.083542 3.462 162.09166 2.273 167.070465 8.556 172.076462 2.195 173.083313 1.988 174.091415 100.0 185.081604 3.436 186.091492 3.417 188.106796 4.242 192.101669 5.147 195.065201 92.126999 200.107086 3.91 204.102158 2.657 227.116867 1.753 236.127747 2.436 251.117584 1.936 276.13858 1.906 END IONS BEGIN IONS TITLE=CCMSLIB00010152348 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152348 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152348 SCANS=22624 173.531296 16.195 174.091293 11.529 195.06543 88.410004 397.213257 47.787998 609.282959 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152349 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=reserpine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152349 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152349 SCANS=22625 94.064911 1.111 111.044281 1.562 132.080551 1.104 139.075546 1.377 148.075974 2.645 152.047073 1.567 159.068161 2.533 160.075989 3.285 162.091278 1.029 167.070358 2.164 172.076019 1.041 173.529816 1.874 174.078827 1.473 174.091782 79.489998 176.107468 1.677 186.091843 1.338 188.107178 3.129 190.087219 1.097 192.102158 9.595 195.049438 1.541 195.065552 100.0 200.107605 3.087 204.102493 2.842 215.118195 1.107 224.128586 4.219 236.128769 10.927 238.123642 1.189 276.13913 1.193 336.159302 1.851 365.186188 3.433 397.212372 2.555 END IONS BEGIN IONS TITLE=CCMSLIB00010152350 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152350 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152350 SCANS=22626 41.038574 0.293 42.033791 1.813 43.029034 31.482 43.031212 0.834 43.033398 0.309 44.049446 4.611 44.979412 0.135 46.06509 19.929001 46.068417 0.473 46.995049 0.152 55.028999 2.536 56.036808 4.633 57.044724 0.831 57.069813 0.568 57.934689 0.665 59.930233 0.265 60.055508 100.0 60.058994 2.808 60.062557 1.048 60.064655 0.443 62.989841 0.996 68.024208 14.129 68.028366 0.227 68.030609 0.257 70.03997 0.303 71.055099 0.37 71.060204 78.18 71.064804 1.476 71.067169 1.327 71.069321 0.904 74.096344 0.418 78.013206 0.621 79.021194 0.227 81.032173 0.119 85.050735 21.426001 85.056351 0.361 88.086784 18.061001 88.092712 0.302 92.485489 0.251 92.489059 0.118 92.983932 0.133 92.98938 0.307 93.487671 0.432 93.990685 0.12 96.055542 0.91 100.000748 0.156 100.50135 0.332 100.504478 0.724 100.999191 0.519 101.005119 1.201 101.503204 2.135 101.506752 0.146 102.498657 0.119 102.996902 0.232 108.016289 0.68 108.516953 1.576 109.01487 2.855 110.010315 0.199 110.508636 0.271 113.082138 12.872 113.084229 0.16 116.972031 0.345 130.108719 35.25 130.11792 0.46 130.131058 0.241 130.159027 1.382 149.715958 0.237 173.523727 0.402 END IONS BEGIN IONS TITLE=CCMSLIB00010152351 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152351 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152351 SCANS=22627 41.038574 0.293 42.033791 1.813 43.029034 31.482 43.031212 0.834 43.033398 0.309 44.049438 4.611 46.065071 19.929001 46.068417 0.473 55.028984 2.536 56.036797 4.633 57.044621 0.23 57.069813 0.568 57.934689 0.665 60.055508 100.0 60.058994 2.808 60.062557 1.048 60.064655 0.443 62.989788 0.996 68.024155 14.129 68.028366 0.227 68.030609 0.257 70.040009 0.228 71.055099 0.37 71.060196 78.18 71.064804 1.476 71.067169 1.327 71.069321 0.904 74.096344 0.418 78.013176 0.621 85.050735 21.426001 85.056351 0.361 88.086784 18.061001 88.092712 0.302 93.487526 0.432 96.055443 0.471 100.501617 0.332 100.504303 0.724 100.998947 0.519 101.005272 1.004 101.503075 2.135 102.996796 0.232 108.016289 0.68 108.516991 1.576 109.014809 2.855 113.082085 9.11 116.972031 0.345 130.108719 35.25 130.11792 0.46 130.131058 0.241 130.159027 1.382 END IONS BEGIN IONS TITLE=CCMSLIB00010152352 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152352 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152352 SCANS=22628 41.038574 0.375 42.033791 2.319 43.02903 40.268002 43.031212 1.067 43.032314 0.955 43.033398 0.396 44.049435 5.897 46.065063 25.49 46.067585 0.594 46.06871 0.605 55.028984 3.244 56.036797 5.926 57.044621 0.294 57.934689 0.851 60.0555 15.786 62.989754 1.274 68.024147 18.072001 68.028366 0.291 68.030609 0.328 70.040009 0.292 71.055099 0.473 71.060188 100.0 71.064781 1.888 71.067169 1.698 71.069305 1.157 85.05072 6.061 88.086739 1.513 93.487526 0.552 96.05542 0.603 100.501617 0.425 100.998978 0.663 102.996796 0.297 113.082146 0.601 END IONS BEGIN IONS TITLE=CCMSLIB00010152353 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152353 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152353 SCANS=22629 43.029041 9.161 44.049477 0.509 46.065071 20.031 46.067593 0.466 46.068703 0.469 57.069798 0.704 60.055511 100.0 60.058987 2.429 60.060913 1.562 60.062572 1.048 62.98983 0.718 68.02417 2.801 71.055107 0.356 71.060204 81.242996 71.064796 1.546 71.067207 1.38 71.069313 0.777 78.013138 0.393 85.050743 26.533001 85.056305 0.404 88.086792 20.445999 96.055466 0.414 100.504303 0.896 100.998894 0.436 101.005165 1.243 101.503075 2.643 108.016296 0.499 108.51725 0.722 109.014793 1.623 113.082085 10.135 116.972137 0.426 130.108734 7.938 END IONS BEGIN IONS TITLE=CCMSLIB00010152354 PEPMASS=130.109 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=MCE-DRUG NAME=metformin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)C(=N)N=C(N)N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152354 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152354 SCANS=22630 43.029053 2.589 46.065083 9.866 46.067593 0.3 57.069828 0.561 60.055504 100.0 60.059002 2.808 60.060814 1.578 60.062546 1.048 60.064655 0.443 62.989811 0.371 68.024178 0.303 71.060204 35.192001 71.06485 0.796 71.067078 0.545 71.069351 0.39 74.096344 0.418 78.013199 0.621 85.050728 19.24 85.056389 0.361 88.086777 18.061001 88.092712 0.302 101.005592 0.336 101.503082 0.943 108.016281 0.68 108.516899 1.576 109.014816 2.855 113.082077 9.11 116.971924 0.345 130.108719 35.25 130.11792 0.46 130.131058 0.241 130.159027 1.382 END IONS BEGIN IONS TITLE=CCMSLIB00010152360 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152360 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152360 SCANS=22636 42.033745 1.621 43.041603 0.407 44.049393 0.764 56.049271 0.501 58.064945 83.306 58.068447 2.788 58.071766 0.786 65.038567 0.201 71.072716 0.825 77.038559 0.156 79.054237 0.176 86.096153 100.0 86.102379 1.542 86.105576 1.922 86.108299 0.778 86.112221 0.41 89.038597 0.429 91.054291 0.152 95.049133 0.23 103.054237 0.899 104.0495 0.18 106.065132 0.893 109.010666 0.515 115.054291 0.411 117.057266 0.174 117.069878 0.648 123.026161 0.2 128.049484 0.569 129.057419 0.292 130.065094 1.076 145.064865 0.255 146.060089 0.131 147.026413 0.153 149.029373 0.159 149.713852 0.455 149.716293 0.698 150.046387 0.2 151.054306 0.64 152.062073 6.569 153.057343 0.477 153.069885 1.786 154.065186 0.201 155.060379 0.564 157.063324 0.19 166.065262 0.602 167.07312 2.01 168.076401 0.16 168.080887 0.163 169.064941 1.314 170.060196 0.172 171.026459 0.211 172.087006 0.387 173.522522 0.359 173.524918 0.354 173.52626 0.321 177.057465 0.224 178.065277 1.198 178.077744 0.141 179.060455 0.385 179.073135 4.067 180.080948 15.598 183.055481 0.277 183.079376 0.202 184.034302 0.376 185.041962 0.22 190.06514 0.16 191.073181 0.163 196.075989 0.23 198.037338 0.263 199.045242 3.021 199.074036 0.265 200.048492 0.222 200.082031 1.087 204.0811 0.829 206.096725 1.076 207.104553 0.635 211.045303 0.15 211.050461 0.182 212.053131 11.407 224.053162 0.188 225.060883 0.16 228.077148 2.651 239.072098 0.161 240.084473 5.858 285.142426 20.070999 285.180267 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010152361 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152361 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152361 SCANS=22637 42.033745 1.621 43.041603 0.407 44.049393 0.764 56.049271 0.501 58.064945 83.306 58.068447 2.788 58.071766 0.786 71.072716 0.825 86.096153 100.0 86.102379 1.542 86.105576 1.922 86.108299 0.778 86.112221 0.41 106.065102 0.306 130.064926 0.601 167.07312 0.407 173.521851 0.359 173.52626 0.321 179.073181 1.224 180.08107 6.824 199.045258 2.059 200.082321 0.355 206.096939 0.463 207.10466 0.318 212.053284 4.695 228.077255 1.655 240.084641 2.003 285.142426 20.070999 285.180267 0.325 END IONS BEGIN IONS TITLE=CCMSLIB00010152362 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152362 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152362 SCANS=22638 42.033745 1.946 43.041603 0.489 44.049393 0.917 56.049271 0.601 58.064938 100.0 58.068352 3.346 58.071766 0.943 71.072716 0.99 86.096176 44.437 86.102562 0.657 86.105515 0.884 106.065102 0.367 130.064926 0.721 167.07312 0.489 173.522385 0.431 179.073181 1.469 180.08107 8.191 199.045242 2.472 200.082321 0.426 206.096939 0.555 207.105087 0.377 212.053314 3.501 END IONS BEGIN IONS TITLE=CCMSLIB00010152363 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152363 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152363 SCANS=22639 58.064987 40.986 58.068356 1.197 86.096222 100.0 86.102242 1.542 86.105629 1.922 86.112221 0.41 173.522034 0.326 199.045319 0.657 207.104233 0.318 212.053329 4.695 228.077133 1.655 240.084915 2.003 285.1427 2.628 END IONS BEGIN IONS TITLE=CCMSLIB00010152364 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152364 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152364 SCANS=22640 58.064884 19.540001 58.069187 0.653 86.096062 100.0 86.102448 1.93 86.105537 2.041 86.108299 1.016 173.521042 0.402 173.52626 0.419 199.045242 0.4 212.053131 2.545 228.077438 1.351 240.084366 2.394 285.142395 26.212 285.180267 0.425 END IONS BEGIN IONS TITLE=CCMSLIB00010152365 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152365 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152365 SCANS=22641 42.033787 1.788 43.041664 0.828 44.049496 0.902 58.065006 100.0 58.068344 2.798 58.07011 1.869 71.072723 1.029 86.096252 40.483002 106.065147 0.784 173.522034 0.926 179.073303 1.389 180.081116 7.958 199.045135 2.611 212.053314 2.979 END IONS BEGIN IONS TITLE=CCMSLIB00010152366 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152366 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152366 SCANS=22642 58.065022 41.673 58.068352 1.028 86.09626 100.0 86.101929 1.198 86.105598 1.391 199.045029 0.871 212.053452 4.933 240.085052 2.563 285.14325 3.206 END IONS BEGIN IONS TITLE=CCMSLIB00010152367 PEPMASS=285.142 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=MCE-DRUG NAME=promazine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152367 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152367 SCANS=22643 58.064873 19.378 58.068363 0.727 86.096039 100.0 86.102295 1.968 86.105522 2.05 86.108292 1.097 173.52626 0.488 212.053146 2.608 240.084122 2.383 285.142395 22.017 END IONS BEGIN IONS TITLE=CCMSLIB00010152368 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152368 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152368 SCANS=22644 40.028339 0.238 41.038654 0.229 42.033928 0.112 44.049503 0.086 44.75996 0.048 50.01516 0.155 51.004158 0.12 51.022976 1.531 53.038639 0.191 54.033867 0.403 55.054264 1.853 56.049488 0.424 57.013546 0.485 58.06514 0.13 62.015118 0.111 63.022945 0.809 64.018188 0.073 64.030746 0.115 65.038582 4.539 67.041672 0.629 68.049469 0.659 68.994667 0.239 69.057335 0.306 70.06501 0.42 74.015068 0.057 75.004112 0.229 75.022919 0.309 75.999336 0.305 76.030708 0.065 77.019737 0.158 77.038574 2.411 78.01503 0.064 78.033852 0.069 78.046364 0.087 79.054214 1.533 80.049515 0.244 81.013496 0.232 82.008766 0.181 82.065117 4.384 82.067337 0.071 83.029144 0.48 83.072983 0.388 84.080666 2.388 87.02298 0.094 88.018188 0.296 89.038567 2.059 90.033836 0.081 90.046402 1.461 91.050842 0.128 91.054237 25.563999 91.057083 0.436 91.060425 0.057 92.049507 0.074 92.062027 0.072 95.049149 2.915 96.044403 0.115 101.019775 0.157 102.014992 0.185 102.033852 0.326 102.046425 0.163 103.041664 0.216 103.05011 0.044 103.054237 7.81 103.057396 0.109 104.0495 1.286 105.013573 0.074 105.044754 0.427 105.057304 0.107 105.069916 2.333 106.008781 0.383 106.065117 0.781 107.029182 0.854 107.085754 0.204 108.024391 0.082 109.044823 0.783 114.033875 1.549 115.049438 0.051 115.054276 7.74 115.057999 0.089 116.037041 0.059 116.049492 0.564 116.062057 0.368 117.057327 8.559 117.059448 0.082 117.069901 2.223 118.06517 0.833 119.073006 0.893 119.085487 0.566 120.044426 0.304 120.08065 0.326 120.089096 0.23 124.075745 0.097 125.019768 2.719 125.034668 0.046 126.015053 0.094 127.035408 0.777 127.054314 0.084 128.030731 0.047 128.062103 2.323 129.044785 1.435 129.069962 0.234 130.028763 0.08 130.040039 0.336 130.052567 0.119 130.065201 6.173 130.068146 0.046 130.076355 0.084 131.060425 1.024 131.073059 0.711 131.082626 0.044 131.085571 2.43 132.02446 6.313 132.044418 0.487 132.068222 0.54 132.070602 0.172 132.07489 0.044 132.080811 15.821 132.08284 0.11 132.08667 0.131 132.090027 0.045 134.0401 1.69 134.060013 0.146 135.055298 0.067 135.080383 0.152 136.075531 0.185 137.050995 0.067 139.022797 0.05 141.069946 0.128 143.073044 0.076 143.085648 0.499 144.05571 0.059 144.080872 0.186 145.064911 0.199 145.088623 0.137 146.096298 0.121 147.055283 0.066 149.032242 0.084 149.051041 0.09 149.705002 0.071 149.712799 0.126 149.715958 0.212 149.71788 0.065 149.721695 0.106 149.727219 0.073 150.035065 0.977 151.030518 0.049 152.030685 7.943 152.05069 0.122 153.02594 0.265 153.038498 0.076 154.04631 0.535 155.060455 0.119 157.035828 0.051 157.039734 4.623 158.096542 0.646 159.035416 1.382 159.055328 0.103 159.104431 0.095 160.043243 0.138 160.080948 0.256 160.087112 0.185 160.090714 0.073 160.097412 0.092 160.102112 0.197 160.104279 0.727 160.112152 100.0 160.11998 0.626 160.12236 0.268 160.124603 0.152 160.129074 0.068 160.136337 0.213 160.143494 0.282 161.051086 0.468 161.071548 0.13 161.115494 0.082 162.046341 0.168 166.033844 0.151 170.041397 0.844 171.036469 0.062 172.037079 0.067 172.111893 0.17 173.52037 0.145 173.523026 0.168 173.525757 0.148 173.53038 0.132 174.040146 0.071 175.050247 0.092 177.046143 1.156 177.138947 2.178 178.034058 0.133 179.03241 0.226 179.034515 0.152 179.041718 29.016001 179.050949 0.17 179.053665 0.084 179.061325 0.468 180.049576 0.154 181.040527 0.086 181.057358 4.551 186.039963 0.083 187.123749 0.267 189.046051 0.066 189.139008 0.784 197.052322 2.938 199.037048 0.084 199.047943 10.002 199.068054 0.077 200.05571 0.178 201.063614 10.664 201.085007 0.096 202.035095 0.068 209.052628 0.458 215.063461 0.114 217.058838 0.571 227.054932 0.138 227.057877 0.129 229.038818 0.25 229.059021 13.738 229.111893 0.094 244.070084 0.115 433.197571 0.343 END IONS BEGIN IONS TITLE=CCMSLIB00010152369 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152369 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152369 SCANS=22645 40.028759 0.266 55.054253 1.363 56.049446 0.642 65.038551 0.396 67.041756 0.228 68.049438 0.701 69.057442 0.296 70.064995 1.103 79.05423 1.064 80.049568 0.286 82.065086 4.503 84.080666 6.267 91.054214 9.993 95.049004 0.338 103.054214 2.371 104.049545 1.068 105.069962 0.913 106.065155 1.061 107.085754 0.536 115.054268 4.231 117.057343 2.791 117.069901 2.687 118.065147 0.496 119.073029 1.09 119.085487 1.486 120.08065 0.855 120.089096 0.605 128.062119 2.146 129.070114 0.443 130.065277 3.613 130.076355 0.222 131.060715 0.328 131.073303 0.398 131.085602 2.662 132.024597 0.36 132.070602 0.452 132.080826 16.174999 135.080383 0.4 136.075531 0.484 143.085693 0.493 146.096298 0.319 149.717041 0.274 152.030838 0.636 154.046265 0.361 157.039841 2.818 158.096527 1.695 160.080948 0.673 160.087112 0.484 160.112152 100.0 160.13652 0.558 160.143494 0.741 161.051605 0.352 161.071548 0.34 172.111893 0.445 173.519928 0.381 173.522461 0.41 173.53038 0.348 175.050049 0.242 177.046219 1.399 177.138947 5.716 179.04184 19.416 179.059738 0.679 181.040527 0.225 181.057571 3.199 187.123749 0.701 189.139008 2.057 197.052429 5.77 199.048111 14.241 201.063828 5.785 201.085007 0.251 209.052979 0.6 215.063461 0.299 217.058884 1.498 227.055374 0.363 227.057877 0.339 229.038818 0.657 229.059036 36.056 229.111893 0.247 244.070084 0.301 433.197571 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010152370 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152370 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152370 SCANS=22646 55.054253 3.962 56.049496 1.867 65.038551 1.152 67.041756 0.662 68.049416 2.038 69.057442 0.861 70.065079 2.269 79.05423 3.091 80.049568 0.83 82.065102 13.084 84.080772 12.802 91.054207 29.035999 95.049004 0.982 103.054214 6.89 104.049545 3.102 105.069962 2.653 106.065132 3.084 107.085754 1.557 115.054276 12.293 117.057343 8.11 117.069946 7.809 118.065147 1.44 119.073029 3.166 119.085548 2.593 120.08075 0.796 120.08889 1.164 128.062119 6.237 129.070114 1.289 130.065262 10.499 130.076355 0.644 131.060715 0.954 131.073303 1.156 131.085648 7.736 132.024597 1.047 132.070602 1.312 132.080856 46.999001 143.085724 1.434 152.030838 1.847 154.046265 1.05 157.039841 8.189 158.096405 2.048 160.112228 100.0 161.051605 1.023 161.071548 0.989 173.520187 1.051 173.522461 1.191 175.050049 0.703 177.046219 4.066 179.04184 56.416 179.059738 1.972 181.040527 0.654 181.057571 9.295 197.052399 16.766001 199.048126 41.379002 201.063751 12.274 209.052979 1.744 215.063461 0.868 217.058746 4.353 227.055374 1.055 229.058899 8.333 END IONS BEGIN IONS TITLE=CCMSLIB00010152371 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152371 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152371 SCANS=22647 40.028793 0.27 56.049332 0.289 68.049492 0.293 70.064972 1.121 82.065033 1.338 84.080627 6.373 91.054146 2.042 106.065269 0.245 115.054024 0.237 117.069672 0.503 119.085487 1.201 120.080605 0.655 120.089203 0.615 128.062119 0.242 130.065598 0.24 131.085464 0.738 132.08078 4.338 135.080505 0.406 136.075531 0.492 143.085632 0.332 146.096298 0.324 158.096527 1.31 160.0811 0.576 160.087097 0.432 160.112122 100.0 160.136642 0.568 160.143448 0.731 172.111969 0.232 173.519409 0.27 173.530075 0.353 177.138824 1.355 181.057587 0.502 187.124619 0.244 189.13887 0.49 197.053207 0.287 199.048111 3.784 201.063843 5.883 201.085007 0.255 217.059189 0.664 227.057877 0.345 229.038681 0.668 229.059052 36.665001 229.111893 0.251 244.070358 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010152372 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152372 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152372 SCANS=22648 40.028721 0.257 70.064957 0.969 82.065056 0.364 84.080643 5.729 91.054451 0.677 119.085457 1.486 120.080658 0.855 120.089119 0.57 132.080765 1.14 135.080246 0.346 149.717041 0.274 158.096588 1.695 160.080811 0.673 160.087128 0.484 160.112137 100.0 160.136398 0.531 160.143524 0.741 172.111847 0.445 173.520035 0.381 173.530685 0.341 177.138977 5.716 187.123459 0.701 189.139038 2.057 199.047668 0.309 201.064041 1.007 229.038986 0.587 229.059052 33.055 244.069809 0.296 433.197571 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010152373 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152373 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152373 SCANS=22649 55.054253 3.962 56.049496 1.867 65.038551 1.152 67.041756 0.662 68.049416 2.038 69.057442 0.861 70.065079 2.269 79.05423 3.091 80.049568 0.83 82.065117 13.084 84.080765 12.802 91.054222 29.035999 95.049004 0.982 103.054214 6.89 104.049545 3.102 105.069962 2.653 106.065132 3.084 107.085754 1.557 115.054291 12.293 117.057343 8.11 117.069946 7.809 118.065147 1.44 119.073029 3.166 119.085548 2.593 120.08075 0.796 120.08889 1.164 128.062119 6.237 129.070114 1.289 130.065262 10.499 130.076355 0.644 131.060715 0.954 131.073303 1.156 131.085648 7.736 132.024597 1.047 132.070602 1.312 132.080856 46.999001 143.085724 1.434 152.030838 1.847 154.046265 1.05 157.039841 8.189 158.096405 2.048 160.112228 100.0 161.051605 1.023 161.071548 0.989 173.520187 1.051 175.050049 0.703 177.046219 4.066 179.041855 56.416 179.059738 1.972 181.040527 0.654 181.057587 9.295 197.052429 16.766001 199.048126 41.379002 201.063797 12.274 209.052979 1.744 215.063461 0.868 217.058746 4.353 227.055374 1.055 229.058899 8.333 END IONS BEGIN IONS TITLE=CCMSLIB00010152374 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152374 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152374 SCANS=22650 40.028793 0.27 56.049332 0.289 68.049492 0.293 70.064972 1.121 82.065033 1.338 84.080627 6.373 91.054146 2.042 106.065269 0.245 115.054024 0.237 117.069672 0.503 119.085487 1.201 120.080605 0.655 120.089203 0.615 128.062119 0.242 130.065598 0.24 131.085464 0.738 132.08078 4.338 135.080505 0.406 136.075531 0.492 143.085632 0.332 146.096298 0.324 158.096527 1.31 160.0811 0.576 160.087097 0.432 160.112122 100.0 160.136642 0.568 160.143448 0.731 172.111969 0.232 173.519409 0.27 177.138824 1.355 181.057587 0.502 187.124619 0.244 189.13887 0.49 197.053207 0.287 199.048111 3.784 201.063812 5.883 201.085007 0.255 217.059189 0.664 227.057877 0.345 229.038681 0.668 229.059036 36.665001 229.111893 0.251 244.070358 0.306 END IONS BEGIN IONS TITLE=CCMSLIB00010152375 PEPMASS=433.196 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=MCE-DRUG NAME=Vofopitant [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1 INCHIAUX=XILNRORTJVDYRH-HKUYNNGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152375 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152375 SCANS=22651 40.028721 0.257 70.064957 0.969 82.065056 0.364 84.080643 5.729 91.054451 0.677 119.085457 1.486 120.080658 0.855 120.089119 0.57 132.080765 1.14 135.080246 0.346 158.096588 1.695 160.080811 0.673 160.087128 0.484 160.112137 100.0 160.136398 0.531 160.143524 0.741 172.111847 0.445 173.520035 0.381 177.138977 5.716 187.123459 0.701 189.139038 2.057 199.047668 0.309 201.064041 1.007 229.038986 0.587 229.059036 33.055 244.069809 0.296 433.197571 0.899 END IONS BEGIN IONS TITLE=CCMSLIB00010152376 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152376 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152376 SCANS=22652 41.026085 1.809 41.03867 0.704 42.033901 0.564 44.049534 2.533 53.038628 0.595 54.033863 0.594 55.041798 0.13 55.054245 11.006 56.049484 35.310001 56.051624 0.145 57.069756 0.332 68.049469 0.31 69.069801 1.686 70.064987 4.682 71.072762 4.019 72.080589 0.657 81.069885 0.166 84.080605 17.565001 84.086113 0.342 96.080757 0.882 98.096352 100.0 98.099327 1.084 98.102776 0.779 98.10778 0.785 98.111122 0.598 149.713547 0.463 149.715729 1.177 159.091431 0.26 173.516663 0.38 173.52211 0.402 173.525421 0.582 173.529221 0.289 289.10907 0.304 291.125732 0.584 317.140289 1.102 370.097992 0.354 372.112671 0.298 398.12912 1.094 469.202576 0.799 525.264038 3.99 END IONS BEGIN IONS TITLE=CCMSLIB00010152377 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152377 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152377 SCANS=22653 44.049355 0.379 55.054131 3.127 56.04937 9.706 57.069756 0.492 69.06971 1.606 70.064949 6.941 71.072762 5.959 72.080589 0.974 84.080605 26.040001 84.086113 0.507 96.080711 0.877 98.09626 100.0 98.102875 1.155 98.10778 1.164 98.111122 0.887 159.091431 0.386 173.516663 0.563 173.526245 0.717 173.529221 0.428 289.10907 0.451 291.125732 0.866 317.140289 1.633 370.097992 0.525 372.112671 0.442 398.129944 1.408 469.202576 1.184 525.264038 5.915 END IONS BEGIN IONS TITLE=CCMSLIB00010152378 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152378 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152378 SCANS=22654 44.049355 0.456 55.054142 3.754 56.049374 11.653 57.069752 0.591 69.069695 1.928 70.064964 8.332 71.072769 7.154 72.080566 1.169 84.080627 26.391001 84.086151 0.51 96.080727 1.053 98.096291 100.0 98.102898 1.387 98.107735 1.143 98.111336 0.914 159.091431 0.463 173.526245 0.861 289.10907 0.541 291.125732 1.04 317.140656 1.96 370.097992 0.631 372.112671 0.53 398.130127 0.657 END IONS BEGIN IONS TITLE=CCMSLIB00010152379 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152379 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152379 SCANS=22655 98.095985 35.761002 173.516663 9.518 525.264038 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152380 PEPMASS=525.264 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=MCE-DRUG NAME=Fedratinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152380 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152380 SCANS=22656 55.054089 1.05 56.049355 3.961 57.069759 0.486 69.069725 0.923 70.064911 2.112 71.072739 2.317 72.080612 0.905 84.080582 26.040001 84.086075 0.507 96.080696 0.595 98.096237 100.0 98.102844 1.118 98.107811 1.164 98.110939 0.887 173.529221 0.428 317.138885 0.406 398.129883 1.408 469.202576 1.184 END IONS BEGIN IONS TITLE=CCMSLIB00010152381 PEPMASS=355.176 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=MCE-DRUG NAME=SAR-260301 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1 INCHIAUX=UAXHPOBBKRWJGA-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152381 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152381 SCANS=22657 40.018288 0.399 41.038738 0.199 42.033932 2.573 43.01799 0.153 43.041748 0.186 44.013187 0.269 44.049568 1.876 45.033585 0.591 48.522652 0.112 51.02298 1.045 53.002308 0.146 53.025196 0.086 53.038662 0.465 54.033913 1.023 55.017921 1.545 55.029167 0.266 55.054317 0.452 55.521282 0.214 56.049541 2.6 57.057373 0.176 58.02879 0.346 58.065186 6.097 59.060387 0.444 60.044437 0.191 63.022923 0.433 64.018265 0.308 65.038612 0.319 66.033882 0.755 66.046432 0.179 67.017891 0.288 67.029129 0.972 67.041679 0.502 67.054268 0.663 68.010994 0.103 68.013115 31.155001 68.015259 0.209 68.0495 1.459 69.008392 0.096 69.033554 0.331 69.044777 0.589 70.028786 7.435 70.052628 0.126 70.06514 1.083 71.060432 0.264 72.044441 0.289 73.028488 0.285 75.055367 0.219 77.038589 0.765 78.033897 0.165 79.029167 0.269 79.054245 2.112 80.01313 0.289 80.049515 1.27 81.033592 0.139 81.044762 0.981 81.057327 0.147 82.028801 1.315 82.052605 0.24 82.065147 1.259 83.049263 0.095 83.060394 0.532 84.044441 2.432 84.080849 0.201 85.028511 0.113 85.039696 3.123 85.052254 1.832 85.07605 0.86 86.060066 22.257 86.062469 0.176 86.06562 0.363 86.096458 0.263 88.075752 1.454 89.03862 0.308 91.041603 0.094 91.054268 1.94 92.013168 0.77 92.049538 0.316 92.062004 0.138 93.044807 0.692 93.05735 2.552 94.028816 6.225 94.065163 1.673 95.049164 2.282 95.060455 0.546 96.044426 1.089 96.068245 0.151 97.039711 0.324 97.076111 0.593 98.060143 0.424 98.083969 0.163 99.055328 0.313 104.049522 0.356 105.044777 0.367 106.065186 19.035 106.068779 0.244 107.024071 0.173 107.060417 0.495 108.044456 0.348 109.039734 2.938 109.076134 0.806 110.023743 0.303 110.047577 0.194 110.060135 2.834 110.071396 0.175 111.019035 0.363 111.055382 8.003 111.068054 0.096 112.039314 0.469 112.07576 0.524 113.071053 0.261 114.055054 0.311 115.054321 0.743 117.057365 0.283 117.069931 0.406 118.065193 2.701 119.060524 0.247 119.073036 3.539 120.044685 0.099 120.055786 0.148 121.039787 0.182 121.076241 0.295 122.060036 0.232 122.071465 0.248 123.05529 0.55 123.091736 0.101 124.050507 0.116 124.063416 0.124 124.075882 0.217 125.034698 0.421 125.071053 1.733 126.055084 0.254 126.078865 1.11 127.050354 0.231 127.086647 0.469 131.060623 0.104 132.080887 0.538 133.076111 0.191 134.071426 0.197 134.088699 0.096 134.096558 29.313 134.10257 0.23 135.019073 1.098 135.055435 0.827 136.039474 0.691 137.034744 0.396 137.058517 1.135 137.071091 3.454 138.055099 4.907 138.06636 2.119 140.07077 8.686 148.050598 0.111 149.034927 0.172 149.058563 0.358 149.071121 0.482 149.710663 0.124 149.71344 0.222 149.716568 0.381 149.718582 0.202 150.066513 0.469 151.050415 0.115 151.086731 0.306 152.08197 0.307 153.058594 0.263 153.06601 38.231998 153.073196 0.235 155.081635 2.125 160.076004 2.957 161.034637 0.129 164.0457 0.172 164.082153 0.432 165.066177 2.286 165.090256 0.197 166.061417 1.153 166.097839 0.768 168.076996 0.428 173.523514 0.283 173.526108 0.221 173.528687 0.221 176.082291 0.5 177.066254 0.772 178.061523 2.939 181.061096 0.51 182.092834 0.103 192.077026 0.172 194.079529 0.128 194.082077 0.394 194.092758 59.696999 194.103165 0.325 194.106354 0.092 194.109024 0.094 204.077133 0.117 212.091263 0.271 212.093597 0.188 212.103317 41.266998 212.112732 0.211 212.115128 0.304 212.118546 0.1 220.072052 0.1 222.03688 0.352 222.047424 0.318 222.074951 0.652 222.077454 0.618 222.087753 100.0 222.098022 0.336 222.10054 0.717 222.10408 0.263 222.107727 0.165 222.138748 0.38 283.064606 0.229 355.17627 23.73 END IONS BEGIN IONS TITLE=CCMSLIB00010152382 PEPMASS=355.176 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=MCE-DRUG NAME=SAR-260301 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1 INCHIAUX=UAXHPOBBKRWJGA-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152382 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152382 SCANS=22658 42.033829 1.304 44.049496 2.008 55.017864 0.377 56.049431 1.001 58.065044 1.573 59.060242 0.464 68.013008 18.422001 68.049347 1.036 70.028656 1.472 70.064919 0.525 80.049416 0.689 81.044609 0.652 82.028755 0.732 82.065002 0.816 83.060303 0.876 84.044319 1.278 85.039604 2.276 85.052086 0.612 85.075966 1.324 86.05999 40.305 86.06562 0.658 86.096458 0.477 88.07563 0.617 93.057266 0.51 94.02858 0.862 94.065048 2.215 96.044098 0.49 97.076042 0.6 99.055244 0.441 106.06517 4.592 107.060287 0.737 108.044304 0.489 109.039696 3.54 109.076027 0.89 110.060104 2.878 111.055336 6.161 112.038841 0.42 112.075615 0.515 121.076515 0.373 122.059929 0.42 123.054871 0.435 124.075912 0.393 125.034729 0.762 125.071068 2.687 126.078781 1.045 127.050323 0.418 127.086571 0.849 132.080887 0.974 134.096588 20.913 135.019119 0.622 135.055496 1.262 136.039612 0.517 137.058548 0.846 137.071167 2.087 138.054977 1.879 138.066513 1.666 140.070786 15.73 149.058594 0.649 149.071243 0.611 150.066925 0.77 151.08667 0.554 152.081924 0.388 153.06604 45.728001 155.081558 1.666 160.076019 5.354 164.08223 0.596 165.066269 4.14 165.090485 0.357 166.061615 1.638 166.09787 1.391 173.52243 0.421 173.526047 0.4 173.528687 0.4 176.082474 0.906 177.066345 1.397 178.06163 4.167 181.061142 0.924 194.092896 48.952999 212.103561 27.164 222.03688 0.637 222.047424 0.576 222.087921 100.0 222.138748 0.688 283.064606 0.415 355.17627 42.973 END IONS BEGIN IONS TITLE=CCMSLIB00010152383 PEPMASS=355.176 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=MCE-DRUG NAME=SAR-260301 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1 INCHIAUX=UAXHPOBBKRWJGA-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152383 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152383 SCANS=22659 42.033829 2.853 44.049465 4.391 55.017864 0.824 56.049431 2.189 58.065044 3.44 59.060242 1.015 68.012962 40.286999 68.049347 2.266 70.028656 3.22 70.064919 1.148 80.049416 1.506 81.044609 1.426 82.028755 1.601 82.064934 1.784 83.060204 1.916 84.044319 2.794 85.039558 4.978 85.052086 1.339 85.075905 2.896 86.059937 88.140999 86.06562 1.44 88.07563 1.349 93.057266 1.116 94.02858 1.885 94.065033 4.843 96.044098 1.072 97.076042 1.311 99.05529 0.963 106.065109 10.043 107.060287 1.611 108.044304 1.069 109.03965 7.741 109.076019 1.946 110.060066 6.293 111.055305 13.474 112.038841 0.918 112.075615 1.126 121.076515 0.815 122.059929 0.919 123.054871 0.951 124.075706 0.859 125.034729 1.667 125.071091 5.875 126.078659 2.285 127.050049 0.914 127.086494 1.856 132.080887 2.129 134.096512 33.573002 135.019119 1.361 135.055389 2.76 136.039612 1.13 137.058548 1.849 137.071136 4.565 138.054977 4.11 138.066513 3.642 140.07074 34.400002 149.058472 1.419 149.07135 1.337 150.066788 1.683 151.086517 1.026 152.081924 0.849 153.065979 100.0 155.081558 3.642 160.075989 8.773 164.08223 1.303 165.066208 9.052 165.090485 0.782 166.061554 3.583 166.097763 3.042 173.528687 0.875 176.082352 1.98 177.066116 3.056 178.06163 9.112 181.061096 2.02 194.092896 64.167 212.103592 9.098 222.088165 64.706001 END IONS BEGIN IONS TITLE=CCMSLIB00010152384 PEPMASS=355.176 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=MCE-DRUG NAME=SAR-260301 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1 INCHIAUX=UAXHPOBBKRWJGA-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152384 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152384 SCANS=22660 134.096481 11.381 160.07579 2.317 173.52243 0.9 194.092468 1.382 212.103271 4.435 222.087631 100.0 355.17627 91.816002 END IONS BEGIN IONS TITLE=CCMSLIB00010152385 PEPMASS=355.176 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=MCE-DRUG NAME=SAR-260301 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1 INCHIAUX=UAXHPOBBKRWJGA-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152385 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152385 SCANS=22661 44.049625 0.485 68.013229 3.85 82.065147 0.357 83.060509 0.426 85.039749 0.727 85.076057 0.832 86.060165 12.661 86.096458 0.477 94.065125 0.369 99.055191 0.34 106.06546 0.934 109.039818 1.236 109.07605 0.384 110.060188 1.15 111.055443 1.824 124.076172 0.309 125.070999 0.731 126.079117 0.379 127.050697 0.3 127.086662 0.771 134.096664 20.913 135.05571 0.568 137.071259 0.559 138.054947 0.307 138.066483 0.522 140.070877 9.476 149.058777 0.468 149.07106 0.389 150.06723 0.331 151.086807 0.554 153.066116 39.540001 155.081573 0.412 160.07608 5.354 165.066391 2.38 166.061768 0.651 166.098038 0.949 173.526047 0.4 176.082611 0.775 177.066696 0.912 178.06163 3.304 181.061203 0.746 194.092896 48.952999 212.103577 27.164 222.03688 0.637 222.047424 0.576 222.087982 100.0 222.138748 0.688 283.064606 0.415 355.176514 0.49 END IONS BEGIN IONS TITLE=CCMSLIB00010152386 PEPMASS=356.152 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=MCE-DRUG NAME=N-tert-butyl isoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152386 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152386 SCANS=22662 51.023071 2.916 53.038692 1.275 58.065216 0.668 68.0131 3.839 69.016441 0.693 77.038681 7.486 78.033867 6.537 86.060043 3.547 87.063385 0.665 91.054375 0.481 94.028809 0.64 95.04924 3.797 105.033607 0.775 105.044952 0.646 106.028831 3.033 111.055321 0.54 138.010605 0.544 140.070541 0.616 141.057419 2.403 142.065079 0.52 149.015472 2.3 149.70549 0.88 149.713303 0.713 149.715775 2.377 149.721771 1.138 149.730453 0.753 151.054626 0.509 153.065964 1.597 154.065262 10.88 154.069183 0.768 155.07309 5.001 162.010712 0.998 163.006012 0.602 163.018539 2.454 163.054367 1.293 165.070206 0.783 167.073105 0.763 169.052383 0.957 173.523605 1.525 173.526474 1.41 176.026505 1.825 176.062241 0.818 177.034286 32.52 177.057541 1.019 178.065338 1.304 179.037369 3.098 179.072968 0.541 180.0811 1.604 188.026413 0.69 188.04985 0.602 189.021667 1.118 190.042084 21.771 190.065475 1.994 191.073288 2.087 192.081055 1.072 193.088806 1.636 194.09256 1.373 195.096069 1.049 202.042053 0.943 203.060623 0.673 203.073273 1.224 204.0215 18.565001 204.068497 0.455 204.081314 0.972 205.016693 4.244 205.076355 3.524 212.103363 1.284 213.10704 0.827 214.042328 2.308 215.050034 0.989 216.045319 0.646 216.068481 0.548 217.076096 0.693 218.08429 2.118 219.092255 8.683 220.076096 1.001 220.099823 2.642 222.087585 4.877 223.084946 0.512 223.091049 5.295 228.0578 1.364 229.053116 0.701 229.076614 1.754 238.042191 1.286 239.037552 2.316 240.045425 2.703 247.087097 3.444 248.095016 8.062 253.05307 3.158 254.060883 1.16 255.068848 11.687 256.05307 0.778 265.053101 1.691 266.061218 0.69 268.040497 0.537 283.045288 0.62 283.063782 100.0 283.082001 0.785 356.185211 1.271 END IONS BEGIN IONS TITLE=CCMSLIB00010152387 PEPMASS=356.152 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=MCE-DRUG NAME=N-tert-butyl isoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152387 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152387 SCANS=22663 68.013 2.213 78.03373 4.368 86.059959 3.075 153.066055 3.337 173.522217 3.326 173.526474 3.124 177.034363 27.962 190.042145 20.077 204.021652 13.828 219.093079 3.0 220.099503 3.229 222.08725 7.068 223.090973 7.659 240.045883 2.1 247.087143 3.656 248.095352 7.55 255.069107 9.519 283.063934 100.0 356.185211 2.816 END IONS BEGIN IONS TITLE=CCMSLIB00010152388 PEPMASS=356.152 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=MCE-DRUG NAME=N-tert-butyl isoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152388 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152388 SCANS=22664 68.013 7.913 78.03373 15.622 86.059959 10.999 153.066055 11.935 173.522217 11.896 177.034363 100.0 190.042145 71.801003 204.021652 49.452 219.093079 10.729 220.099503 11.547 240.045883 7.511 247.087143 13.076 248.095352 27.002001 255.069107 34.042 283.064636 99.058998 END IONS BEGIN IONS TITLE=CCMSLIB00010152389 PEPMASS=356.152 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=MCE-DRUG NAME=N-tert-butyl isoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152389 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152389 SCANS=22665 173.526474 3.124 222.087372 7.068 223.090927 7.659 283.063934 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152390 PEPMASS=356.152 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=MCE-DRUG NAME=N-tert-butyl isoquine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152390 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152390 SCANS=22666 222.086929 2.885 223.09108 2.868 283.063751 100.0 356.185211 2.956 END IONS BEGIN IONS TITLE=CCMSLIB00010152396 PEPMASS=478.155 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=MCE-DRUG NAME=APD668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2c(F)cc(S(C)(=O)=O)cc2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152396 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152396 SCANS=22672 41.038654 0.821 42.033924 3.649 43.041725 0.272 43.054367 0.18 53.038654 0.297 54.033863 0.439 55.054256 7.699 56.013184 0.18 56.049503 41.351002 56.051678 0.267 57.069946 0.766 65.038597 0.922 67.041664 0.313 67.054222 5.865 68.049477 0.704 69.057312 1.021 74.023674 13.827 80.049507 0.146 82.028778 0.169 82.065125 1.013 84.080765 88.111 84.083107 1.306 84.086037 0.818 84.089813 0.615 84.092278 0.465 107.049149 0.221 110.060165 0.298 114.046417 0.194 115.049789 0.213 121.032318 0.264 126.127739 1.342 128.070633 100.0 128.076279 0.415 128.078445 1.724 128.088272 0.797 128.092789 0.882 128.099106 0.408 148.043243 0.222 149.703751 0.441 149.708282 0.155 149.711685 0.32 149.714066 0.645 149.717056 0.717 149.721222 0.344 149.732056 0.37 151.012421 2.276 152.015762 1.103 170.117874 7.12 173.514725 0.283 173.521439 0.438 173.523376 0.598 173.526443 0.479 174.046387 0.161 175.054398 0.535 183.043015 0.213 184.050858 0.183 187.030624 0.164 202.065506 0.303 203.049301 0.311 207.002579 1.709 208.005905 1.243 211.061981 0.558 229.052567 0.144 230.060486 2.289 231.068283 1.089 309.046112 2.616 312.061768 0.335 313.064819 0.664 478.160126 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010152397 PEPMASS=478.155 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=MCE-DRUG NAME=APD668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2c(F)cc(S(C)(=O)=O)cc2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152397 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152397 SCANS=22673 41.038589 0.313 42.033844 0.346 55.05415 2.932 56.049389 11.202 67.054092 1.495 74.023476 1.573 82.065086 0.533 84.080643 43.25 84.086136 0.818 84.089813 0.615 84.092278 0.465 126.127708 1.342 128.070587 100.0 128.078445 1.724 128.088272 0.797 128.092789 0.882 128.099106 0.408 149.703751 0.441 149.717697 0.717 149.721603 0.344 149.732056 0.37 151.012466 0.303 170.117874 7.12 173.514725 0.283 173.521667 0.438 173.527176 0.479 202.065811 0.303 207.002716 1.709 208.005859 1.065 211.062134 0.3 230.060638 2.289 231.068497 1.089 309.046661 2.197 312.061768 0.335 313.065063 0.664 478.160126 0.383 END IONS BEGIN IONS TITLE=CCMSLIB00010152398 PEPMASS=478.155 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=MCE-DRUG NAME=APD668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2c(F)cc(S(C)(=O)=O)cc2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152398 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152398 SCANS=22674 84.08062 6.93 126.127831 1.045 128.070587 100.0 128.092712 0.856 149.703751 0.491 149.717697 0.798 149.732056 0.412 170.117905 7.923 173.514725 0.314 309.046936 2.445 312.062378 0.373 313.064606 0.623 478.160126 0.426 END IONS BEGIN IONS TITLE=CCMSLIB00010152399 PEPMASS=478.155 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=MCE-DRUG NAME=APD668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2c(F)cc(S(C)(=O)=O)cc2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152399 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152399 SCANS=22675 41.038589 0.723 42.033844 0.8 55.05415 6.778 56.049389 25.900999 67.054092 3.458 74.023476 3.637 82.065086 1.233 84.080643 100.0 84.086136 1.89 84.089813 1.422 84.092278 1.074 128.070633 35.868999 149.721603 0.795 151.012466 0.7 173.527176 1.108 202.065811 0.7 207.002716 3.952 208.005859 2.461 211.062134 0.693 230.060638 5.293 231.068497 2.517 309.046387 1.593 END IONS BEGIN IONS TITLE=CCMSLIB00010152400 PEPMASS=478.155 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=MCE-DRUG NAME=APD668 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2c(F)cc(S(C)(=O)=O)cc2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152400 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152400 SCANS=22676 56.049419 0.478 84.080643 10.593 126.127625 1.342 128.070572 100.0 128.078445 1.724 128.088272 0.797 128.092865 0.882 128.099106 0.408 170.117813 3.92 173.521667 0.438 309.046478 1.944 312.061096 0.293 313.06543 0.664 END IONS BEGIN IONS TITLE=CCMSLIB00010152401 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK126 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21 INCHI=InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 INCHIAUX=FKSFKBQGSFSOSM-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152401 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152401 SCANS=22677 41.689564 1.362 41.6917 2.154 42.033932 0.848 53.038643 0.785 56.049519 0.656 57.069946 2.196 65.038635 2.344 66.046417 1.221 67.041695 0.942 67.054283 1.366 70.065109 1.662 79.05423 1.056 80.049507 1.581 81.069931 0.814 84.068214 0.838 91.054298 1.205 92.049515 1.357 93.057365 9.094 106.065224 1.728 107.060402 6.938 107.073006 1.685 108.080811 8.384 110.060143 1.388 118.065132 2.18 119.060524 1.013 121.076111 2.326 132.068237 0.839 132.080917 0.589 133.07608 4.423 134.084 1.056 136.075699 30.945999 142.065247 0.578 144.081146 0.588 145.076141 0.965 146.083939 0.78 146.096542 0.705 147.091721 3.698 149.705338 2.488 149.709824 1.626 149.713272 2.238 149.716293 4.096 149.718903 2.314 149.721527 1.879 149.730515 1.924 153.057388 0.789 154.065231 1.144 155.060562 0.584 155.07309 0.981 156.080917 1.608 158.096588 0.597 159.091934 1.494 161.107407 2.596 167.073135 1.584 168.0811 1.694 169.065018 2.577 169.088898 1.363 170.096924 0.556 171.104645 1.066 173.107697 3.237 173.5186 1.823 173.521561 2.096 173.523895 2.827 173.526474 1.975 176.118546 6.281 177.057648 1.208 178.065369 1.897 179.060577 2.033 180.068512 1.326 180.081024 0.58 181.076385 1.425 182.08429 1.203 184.112381 3.99 187.123245 1.37 188.118484 0.971 193.076324 0.751 194.084549 0.726 195.091919 2.576 202.134201 2.564 205.076401 8.388 206.071838 0.59 206.084213 4.736 207.079498 10.488 207.092087 1.875 208.100113 0.905 216.150284 1.933 219.092163 1.315 220.087296 1.336 220.09996 1.053 221.095139 6.696 221.107849 1.668 222.103027 36.777 222.115417 0.593 223.087234 1.669 223.110764 1.739 223.123047 0.649 229.076447 1.369 230.084106 0.92 230.165375 0.659 231.092178 1.597 232.087326 1.176 232.099609 0.598 233.095291 1.101 233.107803 3.865 234.096909 0.743 234.103088 60.52 234.11554 1.047 235.110825 9.278 236.118835 2.62 237.090317 2.742 246.103027 3.785 246.115234 0.842 247.11087 3.599 247.123413 0.598 248.118683 24.372 249.089966 0.669 249.126526 6.402 250.097519 1.423 250.13414 2.852 260.118622 7.762 261.126465 2.704 261.139038 1.303 262.097931 0.901 262.134491 5.636 262.146942 0.828 263.142242 3.184 274.134552 2.749 275.129761 1.13 275.142609 0.863 276.113739 1.932 276.149963 3.077 278.165833 38.535 279.17276 1.279 288.150299 2.261 289.145172 0.834 289.170105 2.408 290.165924 1.799 291.16098 2.117 291.173431 11.615 292.181671 1.706 293.151581 2.523 302.165802 0.765 303.17337 0.806 304.181549 6.611 305.189453 2.255 306.160645 0.872 306.196716 0.604 317.18924 1.769 318.184387 1.228 318.189789 1.421 318.19693 0.797 319.156036 5.312 331.191895 1.32 347.223663 4.398 349.202728 9.664 349.23938 1.279 374.236542 1.299 375.162292 1.248 375.218292 100.0 376.222473 1.839 392.245117 28.292 527.313171 10.618 END IONS BEGIN IONS TITLE=CCMSLIB00010152402 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK126 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21 INCHI=InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 INCHIAUX=FKSFKBQGSFSOSM-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152402 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152402 SCANS=22678 41.689564 1.362 41.6917 2.154 70.065025 1.662 93.057228 1.253 107.060257 5.124 108.080704 2.789 118.064873 1.534 133.075974 3.083 136.075516 21.641001 147.091568 2.435 149.7052 2.488 149.710022 1.626 149.716812 1.317 149.721161 1.879 149.730515 1.924 161.107208 2.211 173.108063 2.046 173.5186 1.823 173.52652 1.975 176.118591 5.932 184.112381 2.661 202.134277 1.944 216.151108 1.642 222.103149 30.52 233.107849 2.291 234.103287 10.332 235.110626 4.662 236.119171 2.312 237.090698 2.742 248.11882 8.009 249.126709 4.876 250.097305 1.423 250.134048 2.852 262.135315 2.739 263.1427 3.184 276.113983 1.842 278.166107 31.499001 279.17276 1.279 289.169128 1.831 291.173187 9.901 292.182159 1.706 293.149902 2.523 304.181793 6.394 305.189911 2.255 317.189453 1.769 318.189789 1.421 319.156586 5.312 347.224304 3.587 349.203217 7.163 349.239777 1.279 374.236542 1.299 375.162292 1.248 375.218323 100.0 376.222961 1.839 392.24527 28.292 527.313171 10.618 END IONS BEGIN IONS TITLE=CCMSLIB00010152403 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK126 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21 INCHI=InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 INCHIAUX=FKSFKBQGSFSOSM-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152403 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152403 SCANS=22679 70.065025 5.277 93.057228 3.979 107.060257 16.268 108.080704 8.853 118.064873 4.87 133.075974 9.787 136.075714 68.702003 147.091568 7.729 149.710022 5.161 149.721161 5.967 161.107208 7.019 173.108063 6.494 176.118591 18.830999 184.112381 8.448 202.134277 6.171 216.151108 5.212 222.103149 96.890999 233.107849 7.273 234.103287 32.799 235.110626 14.799 236.119171 7.341 237.090698 8.705 248.11882 25.427 249.126709 15.481 250.097305 4.516 250.134048 9.054 262.135315 8.697 263.1427 10.108 276.113983 5.849 278.166107 100.0 279.17276 4.06 289.169128 5.812 291.173187 31.434 292.182159 5.417 293.149902 8.008 304.181793 20.299999 305.189911 7.158 317.189453 5.615 318.189789 4.51 319.156586 16.863001 347.224304 11.388 349.203217 22.739 375.219086 36.998001 END IONS BEGIN IONS TITLE=CCMSLIB00010152404 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK126 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21 INCHI=InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 INCHIAUX=FKSFKBQGSFSOSM-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152404 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152404 SCANS=22680 41.689564 1.362 41.6917 2.154 136.075363 19.341 173.52652 1.975 349.239777 1.279 375.218231 100.0 376.222961 1.839 392.245392 24.719 END IONS BEGIN IONS TITLE=CCMSLIB00010152405 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=GSK126 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21 INCHI=InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 INCHIAUX=FKSFKBQGSFSOSM-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152405 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152405 SCANS=22681 136.075378 20.676001 149.7052 5.895 149.716812 3.122 149.730515 4.559 173.5186 4.321 374.236542 3.078 375.162292 2.957 375.218323 100.0 392.245148 67.052002 527.313171 25.165001 END IONS BEGIN IONS TITLE=CCMSLIB00010152406 PEPMASS=618.288 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=MCE-DRUG NAME=Rotigaptide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 INCHIAUX=GFJRASPBQLDRRY-TWTQBQJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152406 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152406 SCANS=22682 44.049522 4.856 45.911552 1.141 45.913696 1.22 58.06506 1.342 68.049278 7.418 70.064911 100.0 70.069496 1.795 70.071793 2.055 75.055161 14.015 86.059822 53.973999 96.080627 1.427 101.070831 27.834 113.070923 1.123 114.054871 6.999 127.086166 0.866 129.065857 25.021 129.077209 0.816 136.075699 5.945 141.065842 1.732 142.049774 1.888 143.081543 15.469 146.092468 3.802 149.709015 0.872 149.712875 2.378 149.716202 2.956 149.719437 1.699 149.72197 0.889 153.102264 1.04 156.076691 1.693 165.103027 0.899 171.076675 56.678001 173.518875 2.132 173.521317 2.658 173.523972 2.82 173.526505 1.463 173.531403 1.439 178.08667 1.339 181.061188 1.417 183.113174 4.785 185.103851 1.934 186.087784 2.804 197.09227 1.26 203.114288 26.627001 211.108444 6.973 214.119308 0.828 242.114227 5.009 268.1297 5.028 303.134705 1.123 311.171906 0.95 316.161987 2.544 339.166687 9.13 413.214935 57.255001 END IONS BEGIN IONS TITLE=CCMSLIB00010152407 PEPMASS=618.288 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=MCE-DRUG NAME=Rotigaptide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 INCHIAUX=GFJRASPBQLDRRY-TWTQBQJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152407 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152407 SCANS=22683 44.049412 2.742 45.911552 1.141 45.913696 1.22 58.06506 1.342 68.049278 7.418 70.064896 100.0 70.069496 1.795 70.071793 2.055 75.05513 14.015 86.059822 53.973999 96.080627 1.427 101.070778 27.834 113.070923 1.123 114.054863 6.999 127.086166 0.866 129.065842 25.021 129.077209 0.816 136.075699 5.945 141.065842 1.732 142.049774 1.888 143.081543 15.469 146.092468 3.802 153.102264 1.04 156.076691 1.693 165.103027 0.899 171.076675 56.678001 173.518875 2.132 173.521286 2.658 173.531403 1.439 178.08667 1.339 181.061188 1.417 183.113205 4.785 185.103851 1.934 186.087799 2.804 197.09227 1.26 203.114288 26.627001 211.108521 6.973 214.119308 0.828 242.114304 5.009 268.129761 5.028 303.134705 1.123 316.161987 2.544 339.166687 9.13 413.214935 57.255001 END IONS BEGIN IONS TITLE=CCMSLIB00010152408 PEPMASS=618.288 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=MCE-DRUG NAME=Rotigaptide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 INCHIAUX=GFJRASPBQLDRRY-TWTQBQJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152408 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152408 SCANS=22684 44.049412 2.742 58.06506 1.342 68.049278 7.418 70.064888 100.0 70.069496 1.795 70.071793 2.055 75.055092 14.015 86.059822 53.973999 96.080627 1.427 101.07077 27.834 113.070923 1.123 114.054863 6.999 127.086166 0.866 129.065765 25.021 129.077209 0.816 136.075699 5.945 141.065842 1.732 142.049774 1.888 143.081543 15.469 146.092468 3.802 153.102264 1.04 156.076691 1.693 165.103027 0.899 171.076675 56.678001 173.521286 2.658 178.08667 1.339 181.061188 1.417 183.113205 4.785 185.103638 1.934 186.087708 2.804 197.09227 1.26 203.114288 1.892 211.108551 6.973 214.119308 0.828 242.114304 5.009 268.129852 1.323 END IONS BEGIN IONS TITLE=CCMSLIB00010152409 PEPMASS=618.288 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=MCE-DRUG NAME=Rotigaptide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 INCHIAUX=GFJRASPBQLDRRY-TWTQBQJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152409 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152409 SCANS=22685 45.913696 2.13 173.531403 2.513 203.1138 11.882 268.130066 3.037 339.166107 7.877 413.214691 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152410 PEPMASS=618.288 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=MCE-DRUG NAME=Rotigaptide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 INCHIAUX=GFJRASPBQLDRRY-TWTQBQJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152410 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152410 SCANS=22686 45.911552 2.269 70.065132 8.138 75.055283 7.428 101.070992 2.844 129.06604 17.507 173.518875 4.242 185.104141 2.734 186.087952 3.556 203.11441 52.965 211.108459 5.409 268.129608 10.0 303.134705 2.234 316.161987 5.061 339.166962 18.16 413.21521 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152411 PEPMASS=248.07 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=MCE-DRUG NAME=tinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C INCHI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 INCHIAUX=HJLSLZFTEKNLFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152411 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152411 SCANS=22687 41.026077 6.106 41.038651 1.257 42.033875 32.083 43.017849 4.043 47.048973 3.285 47.966454 0.962 53.013493 0.627 54.033852 4.637 55.041668 1.084 56.036854 4.893 56.04961 0.583 57.020943 0.666 62.989914 1.488 67.041649 0.965 68.049477 0.687 80.049454 2.377 81.044708 14.179 81.057289 2.614 82.052483 72.851997 82.054718 1.41 83.060341 1.752 93.000366 17.023001 95.047447 1.801 95.060425 1.062 98.04734 1.529 107.060326 1.781 108.068115 6.538 109.075981 14.542 110.083694 13.401 111.042618 3.018 112.063065 1.837 121.031433 99.003998 121.040833 1.663 121.047203 1.509 127.07402 0.804 128.034668 1.199 128.045334 78.614998 149.714249 1.636 149.717804 1.139 154.06044 1.415 173.517822 2.948 173.520432 1.161 173.523605 0.941 173.525726 0.564 202.077072 12.583 248.070114 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152412 PEPMASS=248.07 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=MCE-DRUG NAME=tinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C INCHI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 INCHIAUX=HJLSLZFTEKNLFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152412 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152412 SCANS=22688 42.033772 9.33 43.017773 2.874 47.048927 3.285 56.036781 3.995 82.052338 29.427 93.000107 3.146 95.047447 1.801 98.047249 1.347 107.060272 1.781 108.067818 1.764 109.075638 2.616 110.083466 13.401 111.04258 3.018 112.063049 1.837 121.031403 99.003998 121.040833 1.663 121.047203 1.509 128.034668 1.199 128.04512 31.757 154.06044 1.415 173.517822 2.948 173.520432 1.161 202.077072 12.583 248.070114 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152413 PEPMASS=248.07 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=MCE-DRUG NAME=tinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C INCHI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 INCHIAUX=HJLSLZFTEKNLFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152413 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152413 SCANS=22689 42.033772 31.705999 43.017773 9.765 56.036781 13.574 82.052361 100.0 93.000206 10.692 95.047455 6.12 98.047249 4.578 107.060272 6.051 109.075798 6.796 111.04258 10.257 112.063049 6.242 121.031601 5.051 128.045364 35.744999 173.517822 10.017 END IONS BEGIN IONS TITLE=CCMSLIB00010152414 PEPMASS=248.07 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=MCE-DRUG NAME=tinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C INCHI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 INCHIAUX=HJLSLZFTEKNLFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152414 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152414 SCANS=22690 47.048912 3.761 82.052078 3.405 92.999969 2.58 95.047432 1.733 108.067818 2.019 109.075447 2.995 110.08345 15.342 121.03138 100.0 121.040825 1.556 121.047165 1.567 128.034668 1.372 128.045059 36.356998 154.06044 1.62 173.520432 1.329 202.077133 4.947 248.070068 20.952 END IONS BEGIN IONS TITLE=CCMSLIB00010152415 PEPMASS=248.07 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=MCE-DRUG NAME=tinidazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C INCHI=InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 INCHIAUX=HJLSLZFTEKNLFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152415 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152415 SCANS=22691 47.048981 1.015 109.075752 1.635 110.083481 10.019 121.031425 99.003998 121.040833 1.663 121.047234 1.509 128.045059 13.506 202.077042 12.583 248.070114 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152416 PEPMASS=311.154 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=MCE-DRUG NAME=bifonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152416 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152416 SCANS=22692 41.038647 0.539 41.267338 0.071 50.015156 0.149 51.02298 1.114 57.022808 0.043 60.77813 0.228 60.780609 0.099 61.010689 0.157 62.015087 0.139 62.018459 0.17 63.02293 1.439 65.038567 11.419 65.040581 0.062 74.930893 0.443 76.92794 0.991 77.038597 0.294 79.021034 0.119 87.022934 0.151 89.038582 0.212 91.04705 0.062 91.050842 0.273 91.05423 33.890999 91.056847 0.306 91.059372 0.269 91.067657 0.12 95.049156 0.2 98.015053 0.085 99.022888 0.05 111.022949 0.105 113.038528 0.042 115.049484 0.141 115.05426 17.391001 115.059036 0.152 115.063263 0.049 122.015129 0.182 123.02285 0.059 126.046379 0.067 128.062103 0.138 130.065308 0.12 134.015076 0.074 135.022903 0.097 139.05426 2.608 141.063446 0.044 141.066589 0.044 141.069931 10.33 141.076218 0.082 146.015091 0.161 149.703094 0.073 149.709457 0.094 149.713913 0.136 149.716248 0.142 149.722702 0.118 149.730392 0.061 150.046463 0.212 152.062134 0.818 152.944778 0.182 154.941757 1.633 157.076004 0.165 161.038605 0.088 162.046326 0.048 163.054321 1.491 164.062134 5.655 165.052551 0.042 165.056992 0.063 165.059433 0.096 165.061966 0.279 165.069962 34.064999 165.078156 0.261 165.08049 0.08 165.08284 0.054 165.085358 0.054 166.07785 2.098 167.999649 0.102 168.057083 0.18 169.007248 0.044 169.064926 0.067 170.015213 0.195 170.955399 0.134 171.022766 0.041 172.952393 0.779 173.522324 0.097 173.524673 0.109 173.52832 0.106 174.046585 0.232 175.054626 0.043 176.062286 0.267 177.069962 0.042 178.077927 0.72 183.080734 0.496 188.966248 0.083 189.070129 0.14 190.077469 0.063 190.962967 0.319 191.085754 0.104 193.076385 0.143 202.077911 2.767 203.086136 0.202 204.093475 0.164 209.965103 0.199 213.070084 0.05 214.07782 0.094 215.085831 5.954 216.093643 0.161 217.101532 0.07 222.04657 0.079 223.054657 0.099 224.062363 1.015 225.07019 0.525 226.077957 4.127 226.084671 0.04 227.085815 3.72 228.080399 0.145 228.082993 0.117 228.088242 0.091 228.093643 19.433001 228.103943 0.04 228.106903 0.079 228.110886 0.048 232.955933 0.596 235.05452 0.092 236.062195 0.054 237.070129 0.507 238.078003 0.272 239.085831 3.741 240.093643 0.955 241.101456 8.087 241.109009 0.049 241.115952 0.062 242.109283 2.811 243.081238 0.054 243.089722 0.081 243.094055 0.096 243.098038 0.287 243.102234 0.597 243.10527 0.595 243.116974 100.0 243.128784 0.351 243.131683 0.691 243.13591 0.179 243.140076 0.135 243.148361 0.064 243.175354 0.274 244.120239 0.052 250.966614 0.233 269.968353 0.087 311.154755 0.144 END IONS BEGIN IONS TITLE=CCMSLIB00010152417 PEPMASS=311.154 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=MCE-DRUG NAME=bifonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152417 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152417 SCANS=22693 60.777069 0.189 60.780609 0.227 61.010689 0.358 62.018459 0.389 65.038597 0.451 74.930893 1.012 76.927933 2.264 79.021034 0.271 91.054207 31.245001 91.059143 0.614 91.067657 0.274 115.054245 16.388 130.065308 0.273 141.069962 6.197 149.722763 0.269 152.062286 0.384 154.941605 0.244 157.076004 0.377 164.062149 0.202 165.070007 30.6 166.077896 1.717 170.955292 0.193 172.95224 1.108 173.524948 0.242 173.52832 0.242 178.078064 0.765 183.080795 0.34 188.966248 0.19 190.962982 0.729 202.077942 2.636 203.087051 0.198 209.965103 0.455 215.085846 5.464 216.093658 0.242 226.078354 0.613 227.085938 2.052 228.093735 18.514999 232.955917 1.363 239.086151 0.522 240.094101 0.402 241.101517 6.835 242.109253 2.883 243.116959 100.0 243.175354 0.626 250.966614 0.533 269.968353 0.199 311.154755 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010152418 PEPMASS=311.154 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=MCE-DRUG NAME=bifonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152418 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152418 SCANS=22694 61.010689 1.147 62.018459 1.245 65.038597 1.444 74.930893 3.24 76.927933 7.247 79.021065 0.762 91.054207 100.0 91.059143 1.965 91.067657 0.877 115.054245 52.450001 130.065308 0.875 141.069962 19.833 152.062286 1.23 157.076187 1.208 164.062149 0.645 165.069992 97.934998 166.077896 5.495 172.952591 1.214 173.524948 0.775 178.078064 2.447 183.080795 1.087 202.077942 8.435 203.087051 0.634 215.085846 17.487 216.093658 0.774 226.078354 1.961 227.085938 6.568 228.093735 59.256001 239.086151 1.67 240.094101 1.286 241.101501 21.874001 242.109329 9.228 243.117111 16.025 END IONS BEGIN IONS TITLE=CCMSLIB00010152419 PEPMASS=311.154 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=MCE-DRUG NAME=bifonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152419 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152419 SCANS=22695 60.780621 0.227 79.021141 0.19 154.941605 0.244 157.075897 0.244 165.070343 0.204 172.952179 0.635 173.52832 0.242 209.965454 0.294 232.955872 1.363 242.108688 0.19 243.116928 100.0 243.175323 0.611 269.968353 0.199 311.154755 0.329 END IONS BEGIN IONS TITLE=CCMSLIB00010152420 PEPMASS=311.154 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=MCE-DRUG NAME=bifonazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152420 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152420 SCANS=22696 60.777069 0.191 60.780598 0.189 79.020943 0.273 91.053902 0.342 149.722763 0.271 157.075897 0.379 165.070374 0.541 170.955292 0.194 172.952164 1.116 188.966248 0.191 190.962982 0.735 209.964874 0.458 228.094193 0.29 232.95607 0.434 241.10202 0.266 242.108841 0.218 243.116974 100.0 243.175369 0.631 250.966614 0.537 END IONS BEGIN IONS TITLE=CCMSLIB00010152421 PEPMASS=128.071 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=MCE-DRUG NAME=Guvacine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C1=CCCNC1 INCHI=InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) INCHIAUX=QTDZOWFRBNTPQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152421 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152421 SCANS=22697 45.033413 0.381 53.038498 2.176 56.049213 0.461 81.033325 1.007 99.043915 1.272 110.059929 1.038 128.048248 0.573 128.070526 100.0 128.078827 1.92 128.087921 0.698 128.092789 0.779 128.09935 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010152422 PEPMASS=128.071 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=MCE-DRUG NAME=Guvacine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C1=CCCNC1 INCHI=InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) INCHIAUX=QTDZOWFRBNTPQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152422 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152422 SCANS=22698 45.033344 0.381 53.038433 2.176 56.049213 0.461 81.033279 1.007 99.043907 1.272 110.059875 1.038 128.048248 0.573 128.070526 100.0 128.078827 1.92 128.087921 0.698 128.092789 0.779 128.09935 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010152423 PEPMASS=128.071 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=MCE-DRUG NAME=Guvacine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C1=CCCNC1 INCHI=InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) INCHIAUX=QTDZOWFRBNTPQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152423 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152423 SCANS=22699 45.033344 17.52 53.03838 100.0 56.049213 21.177999 END IONS BEGIN IONS TITLE=CCMSLIB00010152424 PEPMASS=128.071 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=MCE-DRUG NAME=Guvacine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C1=CCCNC1 INCHI=InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) INCHIAUX=QTDZOWFRBNTPQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152424 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152424 SCANS=22700 53.038479 5.07 81.033272 4.334 99.043877 5.219 110.059799 2.504 128.070465 100.0 128.078827 1.504 END IONS BEGIN IONS TITLE=CCMSLIB00010152425 PEPMASS=128.071 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=MCE-DRUG NAME=Guvacine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(O)C1=CCCNC1 INCHI=InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) INCHIAUX=QTDZOWFRBNTPQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152425 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152425 SCANS=22701 53.038582 0.413 81.033295 0.619 99.043938 1.272 110.059921 1.038 128.048248 0.573 128.070541 100.0 128.078827 1.92 128.087921 0.698 128.092789 0.779 128.09935 0.351 END IONS BEGIN IONS TITLE=CCMSLIB00010152426 PEPMASS=315.131 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=MCE-DRUG NAME=Molidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152426 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152426 SCANS=22702 40.018261 0.424 41.026085 0.357 41.038654 0.287 42.033909 0.557 43.017937 0.382 43.05431 0.218 44.049557 0.756 45.033566 0.516 51.772049 0.136 52.018227 0.493 53.038609 0.395 54.033886 0.907 55.02916 0.148 56.04953 0.919 57.020966 0.154 57.044724 0.278 58.065132 0.24 65.038589 0.454 66.033829 4.239 67.029068 11.586 68.013092 0.299 68.03688 2.537 68.049469 0.777 69.008324 0.333 69.044746 1.06 70.028748 1.237 70.039932 0.435 70.065102 0.317 71.023964 0.693 71.049141 0.211 78.033852 0.669 79.021126 0.362 79.029068 0.42 80.049461 1.63 81.044724 1.76 82.040047 0.582 82.052483 0.355 82.065102 0.854 83.047775 0.177 84.044418 0.344 86.060051 1.512 92.049522 1.3 93.008377 0.145 93.044731 9.976 94.028755 0.784 94.039993 0.535 95.023979 0.255 95.047806 2.336 95.060387 0.981 96.044373 0.472 96.055679 0.374 105.0448 1.538 106.028946 0.339 106.040123 0.441 106.052803 0.358 107.035484 0.532 107.04792 0.154 107.060417 0.96 108.04303 0.233 108.055656 1.416 108.068199 0.476 109.027077 0.345 109.039673 0.435 109.050873 0.482 109.063408 0.556 109.07605 1.042 110.034889 0.862 110.059677 0.991 110.071274 0.182 111.055275 0.154 113.07106 0.554 118.040024 0.41 118.052582 0.351 119.024033 0.226 119.035255 0.256 119.060524 3.649 120.044609 1.658 120.055717 3.26 121.039772 2.175 121.050911 0.992 121.063164 0.363 122.034889 0.562 122.058609 0.281 122.071335 1.924 123.066582 2.117 123.079109 1.196 124.050591 0.194 125.071037 2.288 132.055588 0.226 133.039734 1.493 133.051331 0.348 133.063904 0.438 134.047668 0.379 134.059204 0.31 134.071503 0.949 135.04277 0.317 135.05542 0.409 135.066605 6.789 136.037964 0.184 136.050583 1.344 136.074463 0.512 136.086807 0.194 137.045929 1.216 137.070984 22.856001 137.081802 0.941 146.071548 1.472 147.055405 4.941 147.067062 1.217 148.050827 0.435 149.082275 3.553 149.713501 0.352 149.716354 0.534 149.719559 0.219 150.090118 2.5 151.061508 0.206 151.097824 0.181 152.069214 0.184 152.082016 4.29 153.089615 0.294 160.050156 0.309 161.08226 0.669 162.07756 1.502 163.061569 1.485 164.081985 0.688 165.077118 1.047 165.090347 0.925 166.097839 6.501 173.521408 0.134 173.523666 0.373 173.526764 0.149 173.529251 0.301 174.066406 0.662 179.092957 3.68 180.1008 18.679001 181.108582 1.109 190.097809 5.385 191.093063 5.356 205.108658 0.891 206.103912 18.874001 207.07634 0.356 207.078522 0.205 207.087906 48.908001 207.097031 0.268 207.099319 0.408 216.088287 0.609 218.094238 0.711 219.088547 0.739 232.119675 0.674 233.087738 0.291 233.114899 9.503 246.098892 0.324 260.114807 4.627 261.110046 4.598 287.126129 2.078 315.046417 0.824 315.132233 100.0 315.218964 0.536 END IONS BEGIN IONS TITLE=CCMSLIB00010152427 PEPMASS=315.131 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=MCE-DRUG NAME=Molidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152427 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152427 SCANS=22703 42.033924 0.557 43.017975 0.382 44.049576 0.756 45.033604 0.508 54.033962 0.907 56.049557 0.919 65.038589 0.454 66.033836 0.797 67.029114 1.251 68.049515 0.777 69.044792 1.06 70.028755 1.237 70.039932 0.435 78.033859 0.669 79.021126 0.362 80.0495 0.886 81.044785 1.76 82.040047 0.582 82.065109 0.854 84.044548 0.302 86.060112 1.512 92.049522 1.3 93.044792 4.73 94.028831 0.784 94.040062 0.535 95.04789 0.721 95.060448 0.981 96.044365 0.472 96.055733 0.374 105.044807 1.538 106.028946 0.339 106.040146 0.441 106.052803 0.358 107.035484 0.532 107.060493 0.96 108.055817 0.57 108.068245 0.476 109.063423 0.556 109.076111 0.97 110.059708 0.991 113.07106 0.554 118.052582 0.351 119.060532 3.649 120.044609 1.658 120.055733 3.26 121.039772 2.175 121.050964 0.992 121.063164 0.363 122.034889 0.354 122.071426 1.873 123.066689 1.731 123.079185 1.196 125.071068 2.288 133.039734 1.493 133.051331 0.348 133.063904 0.438 134.047668 0.379 134.059753 0.31 134.071548 0.949 135.05542 0.409 135.066711 6.789 136.050705 0.968 136.074539 0.512 137.046188 0.576 137.071075 22.856001 137.081223 0.913 146.071548 1.472 147.055405 4.941 147.067062 1.217 148.050827 0.435 149.082382 3.553 150.090225 2.5 152.082047 4.29 153.089615 0.294 160.050156 0.309 161.08226 0.669 162.077652 1.502 163.061676 1.315 164.082001 0.688 165.077072 1.047 165.090347 0.925 166.097839 6.501 173.522415 0.32 173.529251 0.301 174.066406 0.662 179.093124 2.364 180.100891 18.679001 181.108704 0.788 190.097855 5.385 191.093063 5.356 205.108765 0.891 206.104095 15.218 207.088074 38.584999 216.088287 0.609 218.094238 0.711 219.088547 0.739 232.119919 0.479 233.087738 0.291 233.115051 8.311 246.098892 0.324 260.114807 4.627 261.110046 4.598 287.126129 2.078 315.046417 0.824 315.132233 100.0 315.218964 0.536 END IONS BEGIN IONS TITLE=CCMSLIB00010152428 PEPMASS=315.131 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=MCE-DRUG NAME=Molidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152428 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152428 SCANS=22704 42.033924 1.444 43.017975 0.99 44.049576 1.96 45.033604 1.315 54.033962 2.349 56.049557 2.381 65.038589 1.177 66.033836 2.065 67.029114 3.241 68.049515 2.015 69.044792 2.748 70.028755 3.206 70.039932 1.127 78.033859 1.735 80.0495 2.297 81.044785 4.561 82.040047 1.507 82.065109 2.214 84.044548 0.782 86.060112 3.919 92.049522 3.368 93.044792 12.258 94.028831 2.031 94.040062 1.386 95.04789 1.869 95.060448 2.541 96.044365 1.224 96.055733 0.971 105.044807 3.985 106.028946 0.879 106.040146 1.143 106.052803 0.927 107.035484 1.379 107.060493 2.487 108.055817 1.478 108.068245 1.233 109.063423 1.441 109.076111 2.514 110.059708 2.567 113.07106 1.435 118.052582 0.909 119.060532 9.457 120.044609 4.296 120.055733 8.45 121.039772 5.637 121.050964 2.57 121.063164 0.941 122.034889 0.917 122.071426 4.854 123.066689 4.487 123.079185 3.099 125.071068 5.93 133.039734 3.868 133.051331 0.901 133.063904 1.135 134.047668 0.981 134.059753 0.803 134.071548 2.459 135.05542 1.059 135.066711 17.594 136.050705 2.509 136.074539 1.328 137.046188 1.493 137.071075 59.235001 137.081223 2.365 146.071548 3.814 147.055405 12.805 147.067062 3.154 148.050827 1.127 149.082382 9.207 150.090225 6.479 152.082047 11.118 153.089615 0.763 160.050156 0.801 161.08226 1.734 162.077652 3.894 163.061676 3.408 164.082001 1.782 165.077072 2.713 165.090347 2.397 166.097839 16.849001 173.522415 0.829 174.066406 1.716 179.093124 6.125 180.100891 48.409 181.108704 2.041 190.097855 13.955 191.093063 13.882 205.108765 2.309 206.10408 39.441002 207.088058 100.0 216.088287 1.577 218.094238 1.844 219.088547 1.915 232.119919 1.242 233.087738 0.754 233.115051 21.541 260.114716 11.787 261.109894 3.621 315.131805 4.359 END IONS BEGIN IONS TITLE=CCMSLIB00010152429 PEPMASS=315.131 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=MCE-DRUG NAME=Molidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152429 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152429 SCANS=22705 79.021126 0.362 173.529251 0.301 206.104706 0.409 207.088135 0.932 246.098892 0.324 260.114868 4.627 261.110107 4.598 287.126129 2.078 315.046417 0.824 315.132233 100.0 315.218964 0.536 END IONS BEGIN IONS TITLE=CCMSLIB00010152430 PEPMASS=315.131 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=MCE-DRUG NAME=Molidustat [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152430 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152430 SCANS=22706 42.033928 1.426 43.017975 1.001 44.049603 1.983 45.033615 1.085 54.033993 2.377 56.049561 2.409 65.038612 1.191 66.033928 1.863 67.029167 3.202 68.04953 2.038 69.0448 2.78 70.028816 3.243 70.039955 1.14 78.033958 1.755 80.049545 2.324 81.044823 4.524 82.040085 1.525 82.06514 2.239 84.044548 0.791 86.06015 3.965 92.049622 3.407 93.044853 12.4 94.028862 2.054 94.040115 1.402 95.048019 1.417 95.060493 2.571 96.044289 1.163 96.055756 0.793 105.044884 4.031 106.028946 0.889 106.0401 1.156 107.035507 1.395 107.060547 2.516 108.055855 1.495 108.06823 1.248 109.063362 1.245 109.076149 2.543 110.059792 2.597 113.071243 1.451 118.05291 0.793 119.060593 9.566 120.044647 4.346 120.055786 8.541 121.039848 5.412 121.05098 2.246 121.06324 0.952 122.035217 0.723 122.071541 4.847 123.06675 4.539 123.079262 3.135 125.071144 4.943 133.039764 3.885 133.051331 0.912 133.063919 1.148 134.047668 0.993 134.060333 0.748 134.071671 1.857 135.05542 1.072 135.066772 17.798 136.050842 2.538 136.074493 1.226 137.046158 1.511 137.071136 59.922001 137.081085 2.393 146.071655 3.858 147.055496 12.307 147.067123 3.191 148.051163 0.961 149.082458 9.314 150.090347 6.554 152.082062 11.247 153.089615 0.771 161.082397 1.754 162.077667 3.939 163.061829 3.177 164.082092 1.803 165.077042 2.338 165.090424 2.425 166.097916 17.045 173.522186 0.776 174.066422 1.736 179.093185 5.606 180.100952 48.970001 181.108704 2.065 190.097931 13.972 191.09314 14.043 205.108978 2.336 206.104141 36.814999 207.088135 100.0 216.088425 1.596 218.093842 1.865 219.088593 1.937 232.119339 1.256 233.087738 0.763 233.115128 21.790001 260.114929 10.284 261.109741 3.663 315.131592 3.286 END IONS BEGIN IONS TITLE=CCMSLIB00010152431 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152431 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152431 SCANS=22707 41.038662 0.235 42.033875 0.295 43.017902 3.281 50.015209 0.266 51.022991 6.259 52.018257 0.215 52.030804 1.109 53.038635 3.784 54.033875 0.589 62.01519 0.236 63.022953 1.311 65.026031 0.264 65.038589 13.248 66.046417 0.43 67.041687 0.679 67.054253 0.379 74.015175 0.236 75.022972 0.335 77.038559 11.72 78.033813 1.063 78.046425 4.343 79.041656 1.188 79.054222 19.589001 80.049469 2.356 80.062042 2.36 81.033485 0.847 81.057335 0.355 82.065208 0.266 87.022964 0.636 89.038597 0.706 91.04171 0.232 91.054214 33.919998 91.057076 0.503 92.049469 9.464 93.05735 0.351 93.069839 22.552999 95.049149 37.648998 95.052551 0.411 96.044319 3.076 98.015076 0.4 99.022926 0.395 102.046455 0.211 103.054214 0.308 104.049507 0.742 105.033546 0.326 105.044754 5.532 105.057343 1.52 106.065117 39.109001 106.069328 0.397 107.068695 0.259 107.072891 40.207001 107.077202 0.343 107.080681 0.776 108.080803 0.458 109.007462 0.22 110.015121 0.315 110.059975 1.015 111.022995 0.416 113.038666 0.532 115.054291 0.658 118.065125 0.493 120.080788 1.015 121.083527 0.287 121.088554 45.980999 121.090775 0.255 121.09774 0.735 122.015205 0.217 122.05999 1.889 123.067772 1.316 124.075607 4.828 126.046455 0.308 131.048843 0.472 132.044464 0.624 133.052277 1.066 134.059982 0.638 137.038605 0.567 138.09137 3.027 139.054306 1.009 139.062851 1.211 140.049622 0.444 148.068802 0.677 148.075714 100.0 148.078293 0.483 148.082657 0.692 148.084686 0.358 148.08728 0.526 149.069992 0.452 149.083542 43.500999 149.702362 0.311 149.712463 0.503 149.715851 1.498 149.718491 0.456 149.720047 0.346 149.726685 0.368 150.046478 1.895 151.054443 0.237 152.049545 1.225 152.062103 1.71 152.070602 2.613 153.057358 0.54 154.065201 1.181 163.054459 0.355 164.06218 0.275 165.070114 2.225 166.065308 0.685 167.073181 1.402 173.516556 0.444 173.520355 0.593 173.523575 0.678 173.525406 0.415 173.527679 0.653 178.065414 1.662 179.073212 0.649 180.080963 2.196 189.057617 0.498 190.065414 1.448 191.073166 15.759 192.080978 16.723 193.088806 22.059999 194.096588 2.71 206.096649 0.295 208.076035 2.282 208.1064 0.267 208.112335 28.323 209.120224 1.802 221.083603 0.882 222.091873 1.808 236.107315 19.438 237.115051 74.907997 237.126251 0.332 237.128906 0.415 248.107758 0.548 249.116104 0.632 254.118057 0.815 282.095398 2.224 310.089996 0.798 353.09552 32.424 371.106232 24.885 END IONS BEGIN IONS TITLE=CCMSLIB00010152432 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152432 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152432 SCANS=22708 43.017799 0.974 77.038376 3.054 79.053963 1.698 91.053955 14.824 92.049164 1.921 93.069641 22.940001 95.048882 11.979 96.044128 5.02 105.044594 1.271 106.064873 38.546001 107.072754 87.441002 107.080681 1.688 108.08075 0.997 110.059746 1.362 120.080711 1.503 121.088417 100.0 121.09774 1.599 122.059853 2.592 123.067612 1.777 124.075485 10.499 131.048843 1.027 134.05983 1.272 138.091217 3.063 139.062836 2.633 148.075623 83.776001 148.08728 1.144 149.069992 0.983 149.083496 94.605003 152.07045 4.892 173.516556 0.966 173.520355 1.29 173.522766 1.215 173.528091 1.42 180.080887 3.076 193.088852 1.34 194.096558 5.893 208.07605 4.964 208.11232 36.917999 209.120285 3.918 221.083511 1.918 222.091904 3.931 236.107452 17.745001 237.115143 54.936001 248.107758 1.193 249.116104 1.374 254.118057 1.772 282.095398 4.836 310.089996 1.735 353.09552 70.514999 371.106232 54.120998 END IONS BEGIN IONS TITLE=CCMSLIB00010152433 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152433 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152433 SCANS=22709 43.017799 0.974 77.038376 3.054 79.053963 1.698 91.053955 14.824 92.049164 1.921 93.069626 22.940001 95.048882 11.979 96.044128 5.02 105.044594 1.271 106.064873 38.546001 107.072739 87.441002 107.080681 1.688 108.08075 0.997 110.059746 1.362 120.080711 1.503 121.088371 100.0 121.09774 1.599 122.059853 2.592 123.067612 1.777 124.075485 10.499 131.048843 1.027 134.05983 1.272 138.091217 3.063 139.062836 2.633 148.075592 74.903999 148.08728 1.144 149.069992 0.983 149.08342 23.622 152.07045 4.892 173.520248 1.29 180.080887 3.076 193.088852 1.34 194.096558 5.893 208.07605 4.964 208.11232 36.917999 209.120285 3.918 221.083511 1.918 222.091904 3.931 236.107452 17.745001 237.115219 22.318001 248.107758 1.193 249.116104 1.374 282.095245 2.692 END IONS BEGIN IONS TITLE=CCMSLIB00010152434 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152434 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152434 SCANS=22710 93.069946 1.157 107.072968 6.095 121.088631 20.882999 148.075745 88.553001 149.083572 100.0 173.516556 1.021 173.520477 1.139 236.107452 15.175 237.115189 58.069 254.117905 1.873 282.09549 5.112 310.090302 1.834 353.095551 56.166 371.106262 12.351 END IONS BEGIN IONS TITLE=CCMSLIB00010152435 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152435 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152435 SCANS=22711 121.088356 3.126 148.075455 49.042 149.083328 39.650002 173.522766 1.723 173.528091 2.014 236.107468 5.218 237.114868 16.9 254.118347 1.262 310.089447 1.413 353.09552 100.0 371.106232 76.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010152436 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152436 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152436 SCANS=22712 43.017799 0.974 77.038376 3.054 79.053963 1.698 91.053955 14.824 92.049164 1.921 93.069626 22.940001 95.048882 11.979 96.044128 5.02 105.044594 1.271 106.064873 38.546001 107.072731 87.441002 107.080681 1.688 108.08075 0.997 110.059746 1.362 120.080711 1.503 121.088364 100.0 121.09774 1.599 122.059853 2.592 123.067612 1.777 124.075485 10.499 131.048843 1.027 134.05983 1.272 138.091217 3.063 139.062836 2.633 148.075577 74.903999 148.08728 1.144 149.069992 0.983 149.083405 23.622 152.07045 4.892 173.520248 1.29 180.080887 3.076 193.088852 1.34 194.096558 5.893 208.07605 4.964 208.11232 36.917999 209.120285 3.918 221.083511 1.918 222.091904 3.931 236.107452 17.745001 237.115219 22.318001 248.107758 1.193 249.116104 1.374 282.095245 2.692 END IONS BEGIN IONS TITLE=CCMSLIB00010152437 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152437 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152437 SCANS=22713 93.069946 1.157 107.072968 6.095 121.088631 20.882999 148.075745 88.553001 149.083572 100.0 173.516556 1.021 236.107452 15.175 237.115173 58.069 254.117905 1.873 282.09549 5.112 310.090302 1.834 353.09549 56.166 371.106262 12.351 END IONS BEGIN IONS TITLE=CCMSLIB00010152438 PEPMASS=371.106 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=MCE-DRUG NAME=146062-49-9 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152438 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152438 SCANS=22714 121.088356 3.126 148.075455 49.042 149.083298 39.650002 173.522766 1.723 236.107468 5.218 237.114838 16.9 254.118347 1.262 310.089447 1.413 353.095428 100.0 371.10611 76.750999 END IONS BEGIN IONS TITLE=CCMSLIB00010152439 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152439 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152439 SCANS=22715 41.038689 1.723 44.013187 0.123 45.033474 1.381 46.99511 0.103 50.015194 0.382 51.023014 3.638 55.017883 0.106 56.049477 0.607 57.033508 0.319 57.934849 0.114 58.932686 0.482 61.010616 0.547 62.015152 0.457 62.018471 0.169 63.022976 4.688 65.038605 31.424 65.040749 0.35 74.015213 0.066 74.937561 0.09 75.022972 0.172 75.93541 0.826 77.038643 1.23 78.046471 0.51 87.023117 0.066 89.038643 2.098 89.059578 0.775 90.046318 0.063 90.90477 0.072 91.048462 0.15 91.050911 0.289 91.054237 88.266998 91.056839 1.072 91.060242 0.822 91.064262 0.938 91.067245 0.63 91.071373 0.288 95.04921 1.085 97.007362 0.25 102.046478 0.411 103.912529 0.141 104.049629 0.062 105.044815 0.147 105.928246 0.379 114.046509 0.099 115.049576 0.13 115.051697 0.088 115.054314 42.055 115.056801 0.641 115.059097 0.404 116.06218 1.853 117.060921 0.106 117.065025 0.585 117.067505 0.057 117.069923 100.0 117.073456 0.817 117.0774 0.395 117.08017 0.107 117.084953 0.35 117.089043 0.253 118.065338 0.182 119.072937 0.225 123.938927 0.36 133.085983 0.241 134.096436 28.754999 134.106049 0.31 134.120361 0.201 135.93895 0.069 138.925888 0.128 149.714081 0.107 149.71637 0.34 152.951477 0.07 153.949539 0.525 157.0112 0.184 166.995728 0.212 171.960205 0.402 173.5233 0.088 178.086578 3.129 185.006149 0.23 194.990768 0.389 195.11322 5.615 END IONS BEGIN IONS TITLE=CCMSLIB00010152440 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152440 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152440 SCANS=22716 45.033455 1.954 56.049385 0.859 57.033398 0.192 61.010513 0.467 62.018402 0.226 65.03846 3.149 75.935371 0.232 89.059578 1.096 91.054085 100.0 91.060379 1.163 91.064384 1.327 91.067245 0.891 91.071373 0.408 97.007362 0.354 115.054192 10.602 116.062202 0.439 117.069786 49.019001 117.078125 0.559 117.084953 0.496 117.089043 0.358 118.065491 0.222 119.072906 0.318 123.939133 0.206 133.085983 0.341 134.09639 40.694 134.106049 0.439 134.120361 0.285 149.7164 0.481 153.94957 0.743 157.0112 0.261 166.995728 0.3 171.960205 0.568 178.086563 4.428 185.006149 0.325 194.990768 0.551 195.11322 7.946 END IONS BEGIN IONS TITLE=CCMSLIB00010152441 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152441 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152441 SCANS=22717 45.033466 1.954 56.049377 0.859 62.018402 0.226 65.03846 3.149 75.935371 0.232 91.054092 100.0 91.060257 1.163 91.064384 1.327 91.067245 0.891 91.071373 0.408 97.007362 0.354 115.054184 10.602 116.062202 0.439 117.069855 10.241 118.065491 0.222 119.072906 0.318 123.939133 0.206 157.0112 0.261 END IONS BEGIN IONS TITLE=CCMSLIB00010152442 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152442 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152442 SCANS=22718 45.033459 2.623 56.0494 1.329 57.033398 0.424 61.010532 0.806 89.059593 2.428 91.054092 64.718002 91.060326 0.666 115.054443 0.428 117.069794 100.0 117.078026 0.831 117.084984 0.999 117.089104 0.759 133.085968 0.754 134.09639 90.149002 134.106049 0.972 134.120361 0.63 153.949478 1.647 166.996048 0.645 171.960297 0.762 178.086594 9.809 194.990814 1.22 195.113235 17.601999 END IONS BEGIN IONS TITLE=CCMSLIB00010152443 PEPMASS=195.113 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=MCE-DRUG NAME=Solriamfetol (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)OC[C@H](N)Cc1ccccc1 INCHI=InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 INCHIAUX=UCTRAOBQFUDCSR-SECBINFHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152443 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152443 SCANS=22719 45.03344 2.843 56.049381 1.683 61.010498 0.953 89.059555 1.846 91.05407 98.550003 91.060699 1.022 91.064392 1.549 115.054459 0.486 117.069763 100.0 117.078194 1.141 117.08493 1.012 117.088989 0.73 133.086014 0.552 134.096375 49.833 134.106033 0.538 149.7164 0.982 153.949814 0.603 166.995422 0.612 171.960144 1.159 178.086487 4.116 185.006149 0.663 194.990646 0.432 195.11319 4.464 END IONS BEGIN IONS TITLE=CCMSLIB00010152444 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152444 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152444 SCANS=22720 41.038677 2.522 42.033867 0.377 43.054287 0.565 44.049469 0.571 46.065197 0.124 50.01519 0.593 51.02301 4.895 54.010223 0.088 55.054276 0.478 55.934479 0.088 56.049541 0.587 57.057365 0.169 57.069866 0.85 58.065048 17.231001 58.068447 0.609 61.010555 0.203 62.015152 0.581 62.018345 0.347 63.022968 4.812 64.014091 0.257 65.038589 42.790001 69.069862 0.298 70.065155 0.265 71.07296 0.891 71.08551 0.117 72.08075 1.246 72.937157 0.181 83.085503 0.121 84.080818 0.444 89.038666 0.169 90.046608 0.092 91.049889 0.136 91.054184 100.0 91.056839 1.092 91.060555 0.676 91.064262 0.694 91.067337 0.476 149.703278 0.118 149.707367 0.183 149.70961 0.188 149.715286 0.36 149.717545 0.228 149.726288 0.152 173.520325 0.204 173.522568 0.179 173.525513 0.178 173.530151 0.175 212.237625 14.309 223.94339 0.201 225.942001 0.244 304.268036 0.243 304.300781 26.664 END IONS BEGIN IONS TITLE=CCMSLIB00010152445 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152445 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152445 SCANS=22721 41.038605 0.369 42.033813 0.787 43.05426 0.378 44.049408 1.192 57.069778 1.108 58.064976 35.958 58.068447 1.272 61.010555 0.424 62.018345 0.724 64.014091 0.536 65.03846 2.398 72.080597 0.562 91.054031 100.0 91.060585 1.411 91.064262 1.447 91.067337 0.993 149.707367 0.382 173.520325 0.425 173.530151 0.366 212.237701 13.166 223.94339 0.42 225.942001 0.51 304.268036 0.508 304.300781 55.641998 END IONS BEGIN IONS TITLE=CCMSLIB00010152446 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152446 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152446 SCANS=22722 41.038605 0.369 42.033813 0.787 43.05426 0.378 44.049454 1.192 57.069782 1.108 58.065029 35.958 58.068424 0.804 61.010555 0.424 62.018421 0.703 64.014206 0.466 65.03846 2.398 72.080597 0.562 91.054108 100.0 91.06041 1.168 91.064316 1.25 91.067558 0.993 173.529907 0.366 212.2379 3.292 END IONS BEGIN IONS TITLE=CCMSLIB00010152447 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152447 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152447 SCANS=22723 58.064964 5.319 62.018291 0.966 91.054031 19.211 149.707367 0.687 173.530396 0.656 212.237625 16.638 223.94339 0.756 225.942001 0.917 304.268036 0.913 304.300781 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152448 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152448 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152448 SCANS=22724 44.049305 0.607 57.069771 0.711 58.064922 40.512001 58.068462 1.453 62.018307 0.827 64.013992 0.612 65.038483 0.781 91.053955 100.0 91.06073 1.611 91.064217 1.653 91.067085 1.014 173.520325 0.486 212.237701 15.038 304.300812 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152449 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152449 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152449 SCANS=22725 41.038605 0.369 42.033813 0.787 43.05426 0.378 44.049454 1.192 57.069771 1.108 58.065029 35.958 58.06842 0.804 58.070053 0.665 61.010555 0.424 62.018421 0.703 64.014206 0.466 65.038467 2.398 72.080597 0.562 91.054108 100.0 91.060387 1.168 91.064316 1.25 91.067558 0.993 173.529907 0.366 212.237946 3.292 END IONS BEGIN IONS TITLE=CCMSLIB00010152450 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152450 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152450 SCANS=22726 58.064999 5.319 62.018291 0.966 91.054092 19.211 149.707367 0.687 173.530396 0.656 212.237732 16.638 223.94339 0.756 225.942001 0.917 304.268036 0.913 304.300995 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152451 PEPMASS=304.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Benzododecinium [M]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 INCHIAUX=CYDRXTMLKJDRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152451 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152451 SCANS=22727 44.049305 0.607 57.069771 0.711 58.064934 40.512001 58.068466 1.453 58.069996 0.878 62.018303 0.827 64.013992 0.612 65.038414 0.781 91.05397 100.0 91.060852 1.611 91.064224 1.653 91.067085 1.014 212.237732 15.038 304.301361 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152454 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=MCE-DRUG NAME=methylprednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 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=3 SPECTRUMID=CCMSLIB00010152454 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152454 SCANS=22730 43.017849 6.133 55.054073 6.164 61.010544 15.003 63.00647 4.486 65.038612 12.174 67.054008 8.232 77.038605 4.287 79.054176 9.253 81.069771 6.305 91.054222 26.604 93.069832 11.401 95.049225 6.004 102.046455 3.854 103.054329 6.142 105.069901 25.91 107.085533 13.078 109.064804 5.701 115.05426 23.854 117.069847 8.863 119.085464 10.277 121.064804 33.306999 126.046333 5.107 128.062119 4.482 131.049316 11.549 131.085358 11.59 132.057129 2.34 133.101273 8.927 135.080505 38.814999 137.059738 3.053 139.054321 2.736 141.069901 7.938 142.077942 4.62 143.085464 6.373 145.064941 7.842 145.101089 7.138 146.072739 20.315001 147.080261 10.761 149.096024 6.115 149.703827 4.539 149.710434 5.884 149.713715 6.494 149.716797 16.429001 149.722839 6.166 149.729584 3.333 152.062286 3.666 157.1017 4.895 158.072769 8.023 159.080643 18.482 161.03862 2.553 161.096268 100.0 162.046448 2.977 163.054459 15.184 164.062302 5.853 165.070145 34.669998 165.091431 6.268 171.080627 5.917 172.087662 6.673 173.096298 8.831 173.519562 7.252 173.523071 7.268 173.525879 7.647 175.111847 4.836 177.091614 4.863 178.077866 2.614 181.065048 3.268 185.096466 38.727001 187.112015 24.284 189.091034 2.878 190.077866 2.336 193.101685 6.626 195.080902 7.365 196.088486 6.65 197.096283 2.863 199.112167 5.822 205.101669 5.193 209.096436 11.794 210.10434 4.74 211.112137 17.743999 213.128296 6.069 220.124985 3.447 222.104141 4.811 223.112335 12.727 224.120346 4.374 225.127869 2.979 231.139206 5.278 236.119247 4.605 237.128113 7.244 251.143555 11.34 253.159134 38.476002 265.158966 5.825 277.159241 6.166 279.175446 13.161 293.191162 7.776 303.175201 10.476 321.185699 17.863001 339.196716 20.132 357.207306 31.186001 END IONS BEGIN IONS TITLE=CCMSLIB00010152455 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=MCE-DRUG NAME=methylprednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 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=3 SPECTRUMID=CCMSLIB00010152455 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152455 SCANS=22731 43.017803 11.786 55.054073 11.847 61.010525 28.834 63.00647 8.621 67.054008 15.822 79.054085 17.783001 81.069771 12.117 91.054123 30.92 93.069778 21.910999 105.069832 36.626999 107.085518 25.134001 109.064804 10.956 115.054253 10.308 117.069725 17.034 119.085464 19.750999 121.064774 64.013 131.085358 22.275999 133.101242 17.158001 135.08049 74.598999 142.078033 8.878 143.085464 12.249 145.064926 15.073 145.101059 13.719 146.072708 12.336 147.080215 20.681999 149.096024 11.752 157.1017 9.408 158.072723 15.419 159.080627 35.521999 161.096298 100.0 165.091431 12.046 171.080627 11.371 172.087662 12.826 173.096344 16.973 173.519562 13.938 173.526566 14.696 175.111847 9.293 177.091614 9.347 185.096512 74.431 187.112045 46.671001 193.101959 12.734 195.0811 11.892 196.088531 12.782 199.112335 11.189 209.096436 22.667999 210.104263 9.111 211.112198 34.103001 213.128296 11.663 222.104141 9.246 223.112549 24.461 224.120544 8.406 231.139206 10.145 236.119247 8.85 237.128357 13.923 251.143555 21.795 253.159454 53.938 265.158966 11.196 277.159241 11.85 279.175446 25.294001 293.191162 14.944 303.175201 20.135 321.18576 34.331001 339.197235 38.692001 357.207306 59.936001 END IONS BEGIN IONS TITLE=CCMSLIB00010152456 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=MCE-DRUG NAME=methylprednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 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=3 SPECTRUMID=CCMSLIB00010152456 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152456 SCANS=22732 43.017803 14.75 55.054073 14.826 61.010525 36.084 63.00647 10.789 67.054008 19.799999 79.054085 22.254999 81.069771 15.164 91.054123 38.695 93.069778 27.421 105.069832 45.837002 107.085518 31.454 109.064804 13.711 115.054253 12.899 117.069725 21.316999 119.085464 24.718 121.064751 80.109001 131.085358 27.877001 133.101242 21.472 135.080475 93.357002 142.078033 11.111 143.085464 15.329 145.064926 18.863001 145.101059 17.169001 146.072708 15.438 147.080475 25.882999 157.1017 11.774 158.072723 19.297001 159.080643 44.453999 161.096283 100.0 171.080627 14.23 172.087662 16.051001 173.096375 21.24 173.518845 10.832 185.096451 93.146004 187.112274 25.913 193.101959 15.936 195.0811 14.883 196.088531 15.995 199.112335 14.003 209.096436 28.368 210.104263 11.401 211.112122 42.678001 222.104141 11.571 223.112549 30.611 224.120544 10.52 236.119247 11.075 265.158966 14.011 END IONS BEGIN IONS TITLE=CCMSLIB00010152457 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=MCE-DRUG NAME=methylprednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 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=3 SPECTRUMID=CCMSLIB00010152457 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152457 SCANS=22733 135.080536 62.452999 161.09639 100.0 165.091263 16.993 173.520004 19.660999 185.096817 41.298 187.111908 41.514999 211.112503 15.482 251.143265 30.746 253.159454 61.898998 279.175812 30.763 303.174622 14.671 321.185822 48.43 339.197052 54.583 357.207489 84.550003 END IONS BEGIN IONS TITLE=CCMSLIB00010152458 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=MCE-DRUG NAME=methylprednisolone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 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=3 SPECTRUMID=CCMSLIB00010152458 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152458 SCANS=22734 121.064896 10.151 135.08046 65.771004 147.079758 11.734 149.096024 11.752 159.080612 11.483 161.096252 100.0 165.091614 11.864 173.096298 12.807 173.526566 14.696 175.111847 9.293 177.091614 9.347 185.096436 51.484001 187.112015 46.671001 211.112167 17.504 213.128296 11.663 231.139206 10.145 237.128357 13.923 251.14386 21.792999 253.159454 53.938 277.159241 11.85 279.17511 25.294001 293.191162 14.944 303.175507 20.135 321.185638 20.294001 339.197571 18.813 357.207031 34.842999 END IONS BEGIN IONS TITLE=CCMSLIB00010152459 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152459 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152459 SCANS=22735 42.033924 0.454 44.049477 1.308 50.015194 0.264 51.023003 0.356 51.268532 0.127 53.038677 0.123 55.024448 0.217 63.022942 0.361 64.030807 0.174 65.038605 1.068 66.04641 0.219 76.018188 0.11 76.030785 0.285 77.038605 0.733 78.046432 1.739 79.054253 0.867 80.0495 0.229 81.057343 0.131 88.030769 0.16 89.038605 0.589 90.033852 0.561 90.04644 0.654 91.041664 0.318 91.054253 4.661 92.049507 0.191 92.062088 0.547 93.057343 0.814 93.069954 0.251 94.065163 0.662 95.049171 0.893 102.04644 2.782 103.054245 1.04 104.049507 3.89 104.062065 0.411 105.033508 0.234 105.044754 0.15 105.057335 0.349 106.041359 0.27 106.065178 1.925 107.049194 0.409 107.072983 0.498 115.054291 0.125 116.025696 0.263 116.049469 0.151 117.03347 0.102 117.057343 0.856 118.041359 0.805 118.06517 10.994 118.067238 0.223 119.012825 0.183 119.049202 1.673 119.073021 6.439 119.0756 0.101 120.080833 5.065 120.08342 0.113 121.064835 1.832 121.088654 2.538 129.033615 0.208 130.041412 2.318 130.065216 0.893 131.049225 1.198 131.073029 0.56 132.044479 0.309 132.057022 0.789 132.080887 0.383 133.052307 1.322 133.064957 0.13 134.036346 0.344 134.060135 0.55 134.09668 0.127 135.067947 0.605 144.020691 0.164 146.036316 1.499 146.060135 1.123 147.044159 2.048 147.067947 14.425 147.070755 0.154 148.051956 0.408 148.072311 0.109 148.075775 10.028 148.079269 0.106 149.059845 0.456 149.083633 1.289 149.706284 0.178 149.713303 0.221 149.715973 0.751 149.718002 0.421 149.721786 0.225 149.729904 0.149 150.046539 0.203 152.062088 0.158 158.036392 0.466 158.06015 0.297 159.044159 0.214 159.067993 0.989 160.039536 0.136 160.052017 0.543 160.075821 0.702 161.047241 0.192 162.031281 0.332 162.055115 0.495 162.091583 0.488 163.038986 0.115 163.054428 0.239 164.046936 0.52 165.054749 0.388 165.07019 0.165 173.517395 0.228 173.523865 0.374 173.526764 0.32 174.031403 1.131 174.055222 0.58 175.03923 0.186 175.063049 2.352 176.047089 1.074 176.062286 0.353 176.070862 4.186 177.054886 4.04 177.069992 0.135 177.078705 0.739 178.077972 0.259 179.070557 6.729 181.065109 0.153 187.039185 0.211 187.054474 0.452 188.047028 3.428 188.062347 0.231 188.070816 1.256 189.054871 0.161 189.070145 0.883 189.078598 0.161 190.05014 0.572 190.086517 0.156 191.057877 1.776 191.070648 0.149 192.057327 0.129 193.049606 0.279 193.073608 0.179 203.058105 0.273 204.065857 3.062 205.05899 0.137 205.062286 0.399 205.064682 0.334 205.073654 57.275002 205.082779 0.21 205.085022 0.394 205.08812 0.125 206.081497 3.082 218.080765 0.472 219.087173 0.347 219.089478 0.66 220.046936 0.291 220.052307 0.205 220.077286 0.139 220.084579 0.585 220.087204 0.489 220.097214 100.0 220.107224 0.505 220.109955 0.604 220.113495 0.284 220.147842 0.374 221.060135 0.27 224.084549 0.276 233.059799 0.308 234.068161 0.506 235.075851 0.303 237.055405 0.282 247.076859 0.263 248.092453 0.368 249.055206 0.354 251.070633 0.392 252.079239 0.356 261.055298 0.281 262.063019 0.612 263.071289 0.661 264.078796 0.367 265.050812 0.648 265.08429 0.236 267.066956 0.284 275.072235 0.263 277.05072 0.291 277.088226 0.304 279.065826 0.459 280.074341 1.376 281.082642 0.311 291.066437 0.263 292.072174 0.235 293.081177 0.23 295.061432 0.394 295.09787 0.657 306.053467 0.285 307.061249 0.784 309.077087 0.311 310.084076 0.32 319.061829 0.222 323.092041 0.494 350.079346 0.318 352.094177 0.11 353.102234 3.274 365.102112 0.692 414.091278 0.211 414.155151 5.47 END IONS BEGIN IONS TITLE=CCMSLIB00010152460 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152460 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152460 SCANS=22736 44.049477 3.108 91.054092 1.409 121.064804 1.855 165.054749 0.921 173.517395 0.542 173.524933 0.863 173.52803 0.76 179.070587 8.169 193.049606 0.662 203.05809 0.648 204.065964 1.175 205.073898 20.507 206.081558 6.133 218.080444 1.122 219.087173 0.824 219.089447 1.038 220.046936 0.691 220.09729 100.0 220.147842 0.889 224.084549 0.655 233.059677 0.733 234.068161 1.202 235.075851 0.721 237.055405 0.669 247.076859 0.624 248.092453 0.875 249.055466 0.841 251.070633 0.931 252.079239 0.845 261.055389 0.668 262.063019 1.454 263.071381 1.57 264.078796 0.871 265.050812 1.539 265.08429 0.561 267.066956 0.675 275.072235 0.626 277.050751 0.69 277.088226 0.722 279.065826 1.089 280.074341 3.269 281.082642 0.739 291.066437 0.625 292.072174 0.559 293.081177 0.545 295.061432 0.936 295.09787 1.561 306.053467 0.678 307.061249 1.862 309.077087 0.74 310.084076 0.761 319.061829 0.527 323.092255 1.173 350.079346 0.755 353.102509 7.777 365.101959 1.643 414.091278 0.501 414.155151 12.994 END IONS BEGIN IONS TITLE=CCMSLIB00010152461 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152461 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152461 SCANS=22737 44.049446 8.907 91.054092 4.039 121.064804 5.316 165.054749 2.641 173.524902 2.355 173.528641 1.996 179.070679 7.213 193.049606 1.897 203.05809 1.859 204.065964 3.367 205.073898 58.777 206.081497 17.579 218.079849 3.217 219.087173 2.362 220.097488 100.0 224.084549 1.878 233.059677 2.1 234.068161 3.446 235.075851 2.066 237.055405 1.918 247.076859 1.789 249.055466 2.41 251.070633 2.667 252.079239 2.423 261.055389 1.915 262.063019 4.166 263.071381 4.5 264.078796 2.498 265.050812 4.41 265.08429 1.609 267.066956 1.934 275.072235 1.794 277.050751 1.979 277.088226 2.07 279.065826 3.122 280.074341 9.37 281.082642 2.117 291.066437 1.792 292.072174 1.602 293.081177 1.563 295.061432 2.683 295.09787 4.474 306.053467 1.942 307.061249 5.336 309.077087 2.121 310.084076 2.181 319.061829 1.511 323.092865 2.792 END IONS BEGIN IONS TITLE=CCMSLIB00010152462 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152462 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152462 SCANS=22738 44.049644 0.526 173.524963 0.863 179.070541 8.169 206.081543 3.677 218.081421 0.684 219.089447 1.038 220.046936 0.691 220.097244 100.0 220.147842 0.889 248.092453 0.875 323.091736 1.173 350.079346 0.755 353.1026 7.777 365.102142 1.643 414.15567 2.231 END IONS BEGIN IONS TITLE=CCMSLIB00010152463 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152463 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152463 SCANS=22739 173.517395 0.69 173.527481 0.966 179.070633 4.022 206.082016 1.05 220.097229 100.0 353.102264 3.946 365.101593 1.128 414.091278 0.637 414.15506 16.525 END IONS BEGIN IONS TITLE=CCMSLIB00010152464 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152464 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152464 SCANS=22740 44.049461 8.907 91.054138 4.039 121.064896 5.316 165.054749 2.641 173.524902 2.355 179.07077 7.213 193.049606 1.897 203.05809 1.859 204.065964 3.367 205.073959 58.777 206.081589 17.579 218.079926 3.217 219.087341 2.362 220.097626 100.0 224.084549 1.878 233.059738 2.1 234.068588 3.446 235.075974 2.066 237.055405 1.918 247.076859 1.789 249.055145 2.383 251.07103 2.667 252.079498 2.423 261.055389 1.915 262.063293 4.166 263.071533 4.5 264.078827 2.498 265.050751 4.41 265.08429 1.609 267.066956 1.934 275.072235 1.794 277.051361 1.979 277.088226 2.07 279.065674 3.122 280.074432 9.37 281.083099 2.117 291.06604 1.592 292.072174 1.602 293.081177 1.563 295.060486 2.683 295.097809 4.474 306.053223 1.942 307.06134 5.336 309.076599 2.121 310.084381 2.181 319.061829 1.511 323.093689 2.792 END IONS BEGIN IONS TITLE=CCMSLIB00010152465 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152465 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152465 SCANS=22741 44.049644 0.526 173.52478 0.771 179.070694 8.169 206.08165 3.677 218.081421 0.684 219.089447 1.038 220.046936 0.691 220.097321 100.0 220.147842 0.889 248.092072 0.875 323.0914 1.173 350.079346 0.755 353.102295 7.777 365.101624 1.643 414.154785 2.231 END IONS BEGIN IONS TITLE=CCMSLIB00010152466 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=MCE-DRUG NAME=noscapine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(OC)c3c(cc2CCN1C)OCO3 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=3 SPECTRUMID=CCMSLIB00010152466 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152466 SCANS=22742 173.517395 0.69 179.070862 4.022 206.082123 1.05 220.097458 100.0 353.102417 3.946 365.101837 1.128 414.091278 0.637 414.155609 16.525 END IONS BEGIN IONS TITLE=CCMSLIB00010152472 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152472 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152472 SCANS=22748 42.033859 4.021 42.452484 0.439 42.454708 0.348 52.018272 3.871 53.03854 0.553 55.054218 21.913 55.057236 0.536 56.046467 0.29 56.049465 24.502001 56.053925 0.582 57.069901 0.671 65.002213 0.692 67.029175 0.36 67.054192 2.891 72.983994 0.195 74.015114 3.689 75.022934 0.309 80.013153 2.883 81.0084 1.205 82.065063 1.81 84.080765 100.0 84.085999 1.683 84.089851 0.71 84.092537 0.868 84.095985 0.342 84.983963 0.255 86.963226 2.249 98.999649 0.37 101.107338 12.548 101.115402 0.341 108.983994 10.988 109.991821 0.468 110.034943 0.729 120.019325 0.28 126.994522 0.65 128.00235 0.729 128.045715 0.478 136.014282 26.433001 136.023087 0.511 138.02977 0.431 144.960709 1.131 145.005157 0.262 149.707886 0.306 149.711411 0.329 149.714462 0.856 149.717484 0.742 149.718857 0.198 149.720596 0.227 149.726852 0.23 154.024872 28.958 155.000793 0.328 156.960938 0.175 162.97139 1.699 164.001282 0.18 167.048172 0.225 171.971909 0.833 172.942978 0.76 172.955902 43.772999 172.96701 6.88 173.521805 0.387 173.52478 0.449 173.526855 0.132 176.01387 0.184 183.97197 0.292 192.124756 1.111 203.024902 0.301 237.994202 0.645 262.988403 0.139 265.989136 1.711 273.055176 0.275 281.000031 1.006 281.983948 28.438999 283.015137 0.449 299.010406 2.118 364.072632 1.547 365.05719 0.513 382.083496 22.997 END IONS BEGIN IONS TITLE=CCMSLIB00010152473 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152473 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152473 SCANS=22749 42.033852 4.021 42.452484 0.439 42.454708 0.348 52.018131 0.495 53.038521 0.553 55.054207 21.913 55.057236 0.536 56.046467 0.29 56.049461 24.502001 56.053925 0.582 57.069901 0.671 65.002136 0.527 67.054192 2.891 80.012993 0.412 82.065071 1.81 84.080765 100.0 84.085999 1.683 84.089851 0.71 84.092537 0.868 84.095985 0.342 101.107338 12.548 101.115402 0.341 110.034943 0.729 128.002151 0.269 128.045715 0.478 136.014282 26.433001 136.023087 0.511 138.029602 0.292 154.024902 28.958 162.971542 0.53 171.972107 0.29 172.942978 0.76 172.955994 43.772999 173.521606 0.387 192.124756 1.111 237.994568 0.645 265.98941 1.711 273.055176 0.275 281.000214 1.006 281.984039 28.438999 283.015137 0.449 299.010406 2.118 364.07251 1.547 365.05719 0.513 382.083496 22.997 END IONS BEGIN IONS TITLE=CCMSLIB00010152474 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152474 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152474 SCANS=22750 42.033821 9.185 52.018131 1.131 53.038521 1.264 55.054184 50.061001 55.057236 1.224 55.058746 0.772 56.049412 55.976002 56.052708 0.812 56.054394 1.33 57.069824 1.534 65.002136 1.204 67.054153 6.604 80.012993 0.942 82.065025 4.136 84.080696 93.320999 84.08622 1.747 84.089882 1.343 101.107277 2.042 110.034943 1.665 128.002151 0.615 128.045715 1.092 136.014267 60.387001 136.023087 1.168 138.029602 0.667 154.024887 66.154999 162.971542 1.211 171.972107 0.662 172.942978 1.737 172.955978 100.0 237.994568 1.473 265.98941 3.908 281.000732 1.493 281.984558 7.815 END IONS BEGIN IONS TITLE=CCMSLIB00010152475 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152475 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152475 SCANS=22751 42.033981 1.085 55.05431 4.283 56.046467 0.29 56.049557 11.373 56.05291 0.271 57.070076 0.298 67.054276 1.177 82.065163 1.438 84.080826 100.0 84.085777 1.683 84.092659 0.868 84.095985 0.342 101.107414 12.548 101.115402 0.341 136.014435 1.293 154.025024 1.66 172.95607 14.15 173.520844 0.387 192.125046 0.619 273.055176 0.275 280.999878 1.006 281.984192 28.438999 283.015106 0.373 299.010376 1.025 364.072815 1.547 382.084045 3.548 END IONS BEGIN IONS TITLE=CCMSLIB00010152476 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=AT7519 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152476 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152476 SCANS=22752 42.033821 0.737 42.452484 0.752 42.454708 0.597 55.05423 2.589 56.04948 7.155 67.054207 0.473 82.064964 0.984 84.080704 100.0 84.08622 1.626 84.089828 1.218 84.092354 0.995 101.107262 21.021999 172.955948 5.823 173.522446 0.608 192.124603 1.906 281.983643 23.504999 283.015167 0.77 299.010437 3.631 364.072174 2.378 365.05719 0.879 382.083405 39.438 END IONS BEGIN IONS TITLE=CCMSLIB00010152477 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152477 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152477 SCANS=22753 41.038345 1.711 42.033939 0.397 43.029202 1.543 43.054073 1.555 43.131653 0.487 43.134071 0.597 44.04958 10.426 51.023029 0.783 51.268219 0.222 52.018272 0.998 52.030827 0.203 53.002331 0.313 54.033913 0.285 55.017925 0.391 55.029114 0.209 55.276043 0.162 57.771942 0.181 61.779919 0.158 63.023003 5.742 64.018234 0.931 64.030807 0.201 65.038651 0.436 68.0131 0.205 69.044777 0.656 70.065018 4.211 71.048805 23.892 71.053368 1.499 72.044159 1.01 76.018242 0.175 78.03389 5.044 79.017845 0.198 79.029137 1.732 79.04171 0.847 80.013184 0.335 80.049553 0.637 81.033577 0.332 82.028816 0.161 88.018234 0.428 90.033913 4.79 91.041756 0.676 92.049561 0.276 95.049164 0.216 96.044556 0.183 98.059517 0.443 101.026123 0.214 103.029121 0.497 104.013153 0.165 104.036919 0.335 104.049538 0.869 105.04483 9.181 106.028854 1.913 106.052628 2.489 106.065239 0.297 107.03672 0.228 107.060562 0.253 108.044495 0.67 115.029167 0.633 116.049568 0.237 117.044853 2.186 118.028847 0.665 118.052643 0.917 119.024055 0.169 119.036705 0.861 119.06044 0.237 120.008163 0.378 120.04451 0.178 129.044907 0.157 130.040161 0.464 131.024185 0.501 131.047974 0.232 131.060486 1.622 132.008087 0.195 132.044495 0.624 132.055771 0.858 132.068268 0.4 133.036835 0.187 133.03978 13.174 133.063461 0.189 133.076187 1.12 134.023819 1.825 134.047714 0.268 134.060165 0.639 135.031631 0.461 135.05542 2.138 136.039459 0.558 137.034729 0.464 141.044983 0.207 142.040176 0.86 142.086197 3.375 143.048004 0.259 143.060471 1.087 144.05574 0.209 145.03981 0.388 146.023758 0.763 146.071411 0.261 147.019089 0.331 147.031586 0.854 147.055466 0.434 147.066666 0.838 148.039566 0.153 148.05072 0.603 148.074448 4.343 149.034897 0.195 149.702942 0.155 149.710617 0.388 149.712921 0.356 149.71553 0.821 149.71788 0.563 149.719788 0.298 149.723755 0.323 149.725891 0.213 149.731354 0.155 150.055084 1.354 151.05043 1.418 156.055847 0.395 157.039871 0.228 157.063705 0.263 158.03511 0.546 158.071442 0.821 159.019119 0.271 159.04306 0.156 159.055466 2.554 159.066757 3.308 159.079514 0.159 160.05072 5.138 160.074509 1.653 161.030731 0.188 161.034775 20.908001 161.071136 2.567 162.066452 0.172 163.05043 3.056 165.029907 0.148 168.055878 0.796 170.035309 0.214 170.046463 0.181 173.034882 0.423 173.082489 3.239 173.518906 0.485 173.521729 0.306 173.523712 0.537 173.526016 0.371 173.527023 0.462 174.066605 0.193 174.090286 6.686 175.050171 0.179 175.061737 1.367 175.098083 0.619 176.069534 1.813 176.082123 0.421 177.029861 1.007 177.066116 1.979 177.077377 6.038 178.061401 1.05 179.045471 0.709 183.06662 0.179 184.050858 0.458 184.074646 1.358 185.034836 0.716 185.082458 11.009 186.030136 1.052 186.066483 1.141 186.090271 2.624 187.050476 4.362 187.098145 0.277 188.035904 0.166 188.045731 23.622999 188.050873 0.204 188.069565 0.188 189.029816 0.334 189.066116 4.052 189.077271 0.317 190.061462 0.354 191.081696 0.56 201.077438 2.104 202.061462 0.306 202.085159 3.762 203.045502 0.204 203.056717 5.753 203.081802 0.366 203.093018 29.080999 203.098587 0.198 204.040787 0.704 204.077118 5.773 204.100861 0.227 205.060989 0.695 205.063324 0.45 205.067902 0.393 205.072342 100.0 205.081207 0.511 205.083725 0.643 205.08696 0.27 205.097412 0.306 206.056381 3.704 206.080185 15.68 212.045807 0.193 214.061554 1.624 214.085159 0.169 215.09314 0.206 217.072388 0.65 218.08017 0.405 220.108459 0.209 221.067139 0.294 221.091034 0.296 221.093918 0.177 221.103714 46.119999 221.116379 0.213 222.087433 0.242 229.072464 4.706 229.10881 0.29 231.070511 0.179 231.074524 0.519 231.077148 0.403 231.088043 78.432999 231.098877 0.445 231.101608 0.531 231.105453 0.161 232.095871 18.275 233.103424 0.733 245.103683 0.89 246.13533 0.409 247.08287 0.588 247.104141 0.55 247.107224 0.332 247.11351 0.247 247.119263 80.307999 247.131195 0.307 247.134201 0.456 257.103607 0.734 273.135132 1.026 274.130646 0.68 275.138184 0.397 288.14679 1.171 290.123352 0.35 290.161774 32.296001 290.180511 0.206 388.198669 31.611 END IONS BEGIN IONS TITLE=CCMSLIB00010152478 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152478 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152478 SCANS=22754 41.038345 5.414 43.054031 4.918 43.131653 1.542 43.134071 1.889 44.049145 1.308 70.064713 5.449 71.048759 75.583 71.053368 4.741 72.043961 3.194 98.059517 1.4 142.086105 5.771 173.518906 1.535 173.528214 1.462 202.084183 1.67 203.092667 5.446 204.077103 1.231 205.07196 2.621 206.079605 2.568 221.103714 20.044001 231.087845 19.302999 232.095825 12.513 233.103027 1.731 245.103622 2.817 247.1194 68.975998 257.103424 2.23 273.135193 3.246 274.130829 2.15 275.138275 1.016 288.14679 3.703 290.123352 1.108 290.162323 58.823002 388.198669 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152479 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152479 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152479 SCANS=22755 41.038265 7.163 43.053932 6.507 44.049145 1.731 70.064583 7.21 71.048584 100.0 71.053368 6.273 72.043816 4.226 98.059517 1.852 142.085739 4.866 173.518616 1.683 202.084183 2.209 203.092667 7.205 204.077103 1.628 205.07196 3.468 206.079605 3.398 221.103394 24.412001 231.087738 25.538 232.095642 16.556 233.103027 2.29 245.103271 3.727 247.119003 56.966 257.103424 2.95 273.135529 2.466 274.131134 2.845 290.161774 11.483 END IONS BEGIN IONS TITLE=CCMSLIB00010152480 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152480 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152480 SCANS=22756 43.131653 1.542 43.134071 1.889 173.518723 1.535 247.119049 1.557 290.161774 5.378 388.198547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152481 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152481 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152481 SCANS=22757 41.038563 3.019 43.054207 3.855 70.064995 3.623 71.048988 87.325996 72.044228 2.595 142.086319 8.367 173.519531 1.561 173.528214 2.12 221.104004 29.059999 231.088547 4.643 232.096283 7.044 245.104111 3.035 247.119675 100.0 273.13501 4.707 274.13031 1.745 275.138275 1.474 288.14679 5.369 290.123352 1.607 290.162445 85.279999 388.199615 14.244 END IONS BEGIN IONS TITLE=CCMSLIB00010152482 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152482 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152482 SCANS=22758 41.038204 7.163 43.053867 6.507 44.049145 1.731 70.064491 7.21 71.048477 100.0 71.053368 6.273 71.055344 3.176 72.043686 4.226 98.059418 1.852 142.085648 4.866 173.518616 1.683 202.084183 2.209 203.092484 7.205 204.077103 1.628 205.07193 3.468 206.079834 3.398 221.103317 24.412001 231.087677 25.538 232.095566 16.556 233.103027 2.29 245.103256 3.727 247.118912 56.966 257.10321 2.95 273.135529 2.466 274.131134 2.845 290.161621 11.483 END IONS BEGIN IONS TITLE=CCMSLIB00010152483 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152483 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152483 SCANS=22759 43.131653 1.542 43.134071 1.889 247.119049 1.557 290.161774 5.378 388.198547 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152484 PEPMASS=388.198 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=MCE-DRUG NAME=terazosin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1 INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152484 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152484 SCANS=22760 41.038563 3.019 43.054207 3.855 70.064964 3.623 71.048988 87.325996 72.044228 2.595 142.086273 8.367 173.528214 2.12 221.104019 29.059999 231.088501 4.643 232.096329 7.044 245.104111 3.035 247.119675 100.0 273.135345 4.707 274.13031 1.745 275.138275 1.474 288.14679 5.369 290.123352 1.607 290.162445 85.279999 388.199615 14.244 END IONS BEGIN IONS TITLE=CCMSLIB00010152485 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152485 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152485 SCANS=22761 41.03867 0.107 43.68449 0.354 43.686916 0.255 50.015186 0.137 51.022991 3.035 52.030869 0.061 53.038662 0.395 62.015114 0.575 63.022934 6.059 64.018173 0.136 64.030777 0.099 65.038582 5.622 66.046463 0.154 74.015129 0.175 75.022934 5.255 76.018173 0.259 76.030823 0.524 77.038612 1.502 78.046448 0.215 81.033577 0.059 86.015129 0.083 87.022919 0.529 88.018173 0.072 88.030762 0.19 89.038597 8.606 89.041023 0.131 90.033806 0.158 90.046471 2.761 91.054291 2.283 92.049477 0.059 95.04921 5.453 95.051857 0.066 100.018204 0.059 101.038643 0.777 102.033875 0.415 102.046509 1.45 103.054344 0.89 104.049576 0.201 105.0448 0.757 113.038612 0.461 114.03389 0.087 114.046471 0.281 115.049271 0.211 115.051605 0.073 115.054268 34.879002 115.057426 0.401 115.059021 0.209 115.061729 0.061 116.04953 4.873 116.052032 0.065 116.062103 4.695 117.057396 3.584 118.065315 0.067 119.049232 2.812 120.044472 0.301 126.046539 0.074 127.041786 0.133 128.044266 0.132 128.047211 0.287 128.049561 17.363001 128.052109 0.086 128.055084 0.105 129.044815 2.707 130.0401 0.417 130.065262 0.184 132.057053 0.163 133.064789 0.193 134.060104 0.281 139.054306 0.07 140.049606 3.31 141.057449 1.132 142.065292 14.262 142.071808 0.106 143.046646 0.534 143.052368 0.482 143.059052 0.059 143.063095 0.146 143.066437 0.586 143.073074 100.0 143.079407 0.797 143.085358 0.12 143.087463 0.071 143.091217 0.084 143.093689 0.451 143.099762 0.635 143.107376 0.273 144.076736 0.143 146.060211 5.812 149.709488 0.056 149.713043 0.167 149.716827 0.267 149.719162 0.139 150.046524 0.186 152.062302 0.074 154.065079 0.1 160.044586 0.146 160.067978 0.14 160.075897 22.798 160.083664 0.148 163.054321 0.172 165.07019 0.113 166.065308 0.102 167.073059 0.173 173.52269 0.163 173.525208 0.216 178.065475 0.135 179.073151 0.077 180.067917 0.074 180.081451 0.127 181.076202 0.168 192.081024 0.165 193.063812 0.066 193.088776 0.145 194.096695 0.07 195.091599 0.096 196.086914 0.223 206.071487 0.103 207.079407 0.27 208.08725 0.282 219.092651 0.257 220.087372 0.103 221.095123 0.226 222.092575 0.057 222.103027 2.386 223.111053 0.747 235.07402 0.055 250.097946 0.557 251.105804 2.768 264.113708 0.16 393.171448 15.896 END IONS BEGIN IONS TITLE=CCMSLIB00010152486 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152486 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152486 SCANS=22762 43.68449 0.385 43.686916 0.277 115.054298 7.844 116.049599 0.942 116.062233 0.287 117.057503 0.319 128.049637 0.419 130.065262 0.2 133.064148 0.13 134.059982 0.203 140.049728 1.844 142.06543 12.267 143.046646 0.579 143.052261 0.523 143.073135 100.0 143.093689 0.489 143.099762 0.689 143.107376 0.296 144.076996 0.156 146.060318 0.508 160.044586 0.158 160.07605 19.59 173.525345 0.234 180.081451 0.138 196.086685 0.153 208.087311 0.306 219.092651 0.279 222.103287 2.588 223.111115 0.811 250.098129 0.605 251.106186 2.386 264.113708 0.173 393.171448 17.243999 END IONS BEGIN IONS TITLE=CCMSLIB00010152487 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152487 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152487 SCANS=22763 115.054268 7.844 116.049545 0.942 116.062233 0.287 117.057503 0.319 128.049637 0.419 130.065277 0.2 133.064148 0.13 134.059982 0.203 140.049698 1.844 142.065369 12.267 143.046463 0.536 143.07309 100.0 143.093597 0.489 143.099716 0.689 143.1073 0.296 146.060318 0.508 160.076004 10.435 173.525803 0.234 180.081451 0.138 196.086685 0.153 208.087311 0.306 222.103241 2.588 223.111084 0.811 250.098282 0.605 251.106171 1.192 END IONS BEGIN IONS TITLE=CCMSLIB00010152488 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152488 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152488 SCANS=22764 43.68449 2.23 43.686916 1.607 142.06546 1.816 143.073074 90.542999 160.075912 13.695 251.106049 1.829 393.171326 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152489 PEPMASS=393.171 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=MCE-DRUG NAME=PF-2545920 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152489 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152489 SCANS=22765 115.054436 2.149 116.049889 0.171 130.065247 0.171 140.049896 0.422 142.065506 8.472 143.046829 0.624 143.052261 0.563 143.073212 100.0 143.093781 0.461 143.099823 0.631 143.107452 0.277 144.076996 0.167 160.044586 0.17 160.076096 21.084 173.524796 0.215 219.092651 0.3 222.103531 0.44 223.111191 0.429 250.097824 0.337 251.106201 2.568 264.113708 0.186 393.172302 2.343 END IONS BEGIN IONS TITLE=CCMSLIB00010152490 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152490 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152490 SCANS=22766 50.015217 0.402 51.022999 6.504 53.038616 3.268 54.046478 0.909 55.05426 0.645 62.015129 0.378 63.02298 4.643 64.030792 2.379 65.038574 2.787 75.022964 0.722 77.038589 13.327 78.046448 0.984 79.054192 3.308 80.013 0.798 81.033508 0.618 82.041313 1.488 82.065025 1.063 91.054298 0.5 92.025703 23.284 92.036949 0.593 93.033493 0.534 94.02829 0.717 94.041336 0.344 95.049149 38.530998 95.051872 0.418 101.038704 0.503 102.04644 2.708 103.041641 0.719 103.054245 0.402 104.049515 0.742 105.044739 5.712 107.049103 2.109 107.085632 0.775 108.056976 1.06 110.036285 2.095 111.04406 0.698 113.038597 0.494 115.054176 1.005 119.049225 1.031 119.085258 3.714 122.060059 1.871 125.059731 12.896 126.046295 0.341 128.049561 2.988 129.0448 1.033 129.057388 2.554 130.041367 0.315 130.065231 0.862 133.052444 0.794 134.060074 4.317 135.055344 6.389 135.080414 0.717 140.049591 1.357 142.065277 0.563 145.06488 1.781 146.060379 0.584 147.067993 1.551 149.704926 0.398 149.710083 0.646 149.712906 0.737 149.715256 1.297 149.71843 0.799 149.724731 0.586 149.727692 0.525 149.732361 0.391 155.060486 9.467 156.04454 0.479 156.068298 9.213 157.052322 1.104 158.06012 0.986 159.068192 0.917 167.060654 1.405 168.068466 3.851 169.076294 1.816 171.055466 1.348 171.092834 0.751 172.075989 9.843 173.522919 1.233 173.526001 1.014 173.528244 1.178 173.531647 0.75 183.055588 0.981 183.092087 0.394 184.063416 26.577 184.084763 0.755 184.087296 0.601 185.071243 26.275999 189.103027 0.571 198.07869 0.398 199.075775 0.521 199.078247 0.305 199.086899 100.0 200.05806 0.614 201.103058 0.645 202.110443 1.843 212.082932 0.92 215.082184 0.66 215.118744 1.065 217.098007 0.87 225.06662 0.812 226.098236 1.337 227.082687 1.899 227.118576 4.411 238.09816 1.894 240.11377 2.302 241.061569 10.733 254.129608 4.498 264.112488 0.57 282.124939 7.149 460.198151 21.173 461.182404 17.209 END IONS BEGIN IONS TITLE=CCMSLIB00010152491 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152491 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152491 SCANS=22767 51.022869 0.862 53.038521 1.465 55.05426 0.645 77.038483 3.443 79.054108 3.276 80.013 0.798 82.065025 1.063 92.02565 4.653 94.02829 0.717 95.049004 21.267 105.04464 4.266 107.049088 2.109 107.085632 0.775 108.056976 1.06 115.054146 1.005 119.085258 3.714 122.060059 1.871 125.059677 12.896 133.052551 0.794 134.060059 4.317 135.055313 6.389 135.080414 0.717 140.049591 1.357 142.065277 0.563 145.064896 1.781 146.060989 0.556 147.067993 1.551 149.715302 1.297 155.06044 1.365 156.068268 7.602 157.052338 0.761 158.060135 0.986 159.068192 0.917 167.060654 1.405 168.068497 3.851 169.076248 1.816 171.055466 1.348 171.092834 0.751 172.076004 9.843 173.52243 1.17 173.528244 1.178 173.531647 0.75 184.063538 19.253 184.084763 0.755 185.071289 26.275999 189.103027 0.571 199.087021 100.0 200.057892 0.529 201.103058 0.645 202.110443 1.843 212.082932 0.92 215.082184 0.66 215.118744 1.065 217.098007 0.87 225.06662 0.812 226.098236 1.337 227.082687 1.899 227.118576 4.411 238.09816 1.894 240.11377 2.302 241.061569 10.733 254.129608 4.498 264.112488 0.57 282.124939 7.149 460.198151 21.173 461.182404 17.209 END IONS BEGIN IONS TITLE=CCMSLIB00010152492 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152492 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152492 SCANS=22768 51.022869 0.862 53.038521 1.465 55.05426 0.645 77.038483 3.443 79.054108 3.276 80.013 0.798 82.065025 1.063 92.02565 4.653 94.02829 0.717 95.049004 21.267 105.04464 4.266 107.049088 2.109 107.085632 0.775 108.056976 1.06 115.054146 1.005 119.085541 1.95 122.060059 1.871 125.059677 12.896 133.052551 0.794 134.060059 4.317 135.055313 6.389 140.049591 1.357 142.065277 0.563 145.064896 1.781 146.060989 0.556 147.067993 1.551 155.06044 1.365 156.068268 7.602 157.052338 0.761 158.060135 0.986 159.068192 0.917 167.060654 1.405 168.068497 3.851 169.076248 1.816 171.055466 1.348 171.092834 0.751 172.076004 9.843 173.522186 1.17 173.528244 1.178 173.53154 0.75 184.063538 19.253 184.084763 0.755 185.071289 26.275999 189.103027 0.571 199.087021 100.0 200.057892 0.529 201.103058 0.645 202.110443 1.843 212.082932 0.92 215.082184 0.66 215.118744 1.065 217.098007 0.87 225.06662 0.812 226.098236 1.337 227.082687 1.899 227.118576 4.411 238.09816 1.894 240.11377 2.302 241.061569 10.733 254.129608 4.498 264.112488 0.57 282.124939 7.149 461.184113 3.175 END IONS BEGIN IONS TITLE=CCMSLIB00010152493 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152493 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152493 SCANS=22769 119.085106 17.542999 135.080414 3.387 149.715302 6.125 173.52269 5.491 173.531769 3.429 460.198151 100.0 461.182068 81.278 END IONS BEGIN IONS TITLE=CCMSLIB00010152494 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152494 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152494 SCANS=22770 51.022865 0.862 53.038502 1.465 55.05426 0.645 77.038483 3.443 79.054092 3.276 80.013016 0.685 82.065025 1.063 92.025642 4.653 95.048996 20.673 105.044601 4.266 107.049103 2.109 107.085632 0.775 108.056885 1.06 119.085464 1.848 122.060051 1.871 125.059669 12.896 133.052521 0.724 134.060059 4.271 135.055313 6.389 140.049484 0.936 142.065277 0.563 145.064911 1.781 146.060989 0.556 147.067856 1.551 155.060471 1.026 156.068268 7.602 157.052475 0.665 158.060135 0.986 159.068253 0.917 167.060547 1.258 168.068558 2.996 169.07637 1.757 171.055344 1.348 172.076019 9.843 173.528107 1.178 184.063477 19.253 185.071304 25.594999 189.103027 0.571 199.087006 100.0 200.057892 0.529 201.103058 0.645 202.110397 1.501 212.082886 0.879 215.082184 0.66 215.11824 1.065 217.098007 0.87 225.06662 0.812 226.097794 0.896 227.082596 1.899 227.1185 4.411 238.098145 1.894 240.1138 2.302 241.061508 9.88 254.129395 4.498 264.112488 0.57 282.124908 7.149 461.184021 3.175 END IONS BEGIN IONS TITLE=CCMSLIB00010152495 PEPMASS=460.198 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=MCE-DRUG NAME=Apixaban [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152495 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152495 SCANS=22771 119.085106 17.542999 135.080414 3.387 149.715302 6.125 173.52269 5.491 460.19809 100.0 461.182098 81.278 END IONS BEGIN IONS TITLE=CCMSLIB00010152501 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152501 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152501 SCANS=22777 43.017914 0.256 44.04958 0.285 47.017612 0.237 50.015121 0.203 51.022949 4.971 53.038597 0.983 62.015144 0.161 63.022926 0.566 65.038559 7.481 67.041656 0.14 74.01506 0.188 75.022911 0.65 76.018181 0.215 76.030647 0.135 77.038536 2.916 78.046417 0.153 79.054199 1.089 80.049469 0.175 87.022942 0.116 88.030716 0.464 89.038559 0.352 90.04641 0.16 91.04158 0.138 92.049454 4.186 93.057266 1.374 95.049095 10.186 96.044464 0.137 102.03376 0.415 102.046364 0.9 103.054169 21.271999 103.057373 0.22 104.049393 0.631 105.044685 1.647 105.069916 0.601 106.065079 0.621 107.060379 0.835 108.068199 6.016 109.076057 2.54 110.059982 0.874 113.038506 0.303 114.033737 0.157 115.041611 0.892 115.054214 0.39 116.049362 0.116 117.057251 1.739 118.052551 0.178 118.065247 0.403 119.049225 0.136 119.060333 0.312 128.049469 0.405 129.057236 0.321 130.028625 0.296 130.059265 0.168 130.065109 44.486 130.067444 0.325 130.069916 0.361 131.049149 10.656 131.051453 0.151 131.072922 2.436 132.08075 3.293 133.06485 0.299 133.076019 9.151 133.078476 0.121 134.059982 0.811 134.071289 0.249 135.044052 0.384 141.033463 0.675 142.065155 0.206 146.059998 0.243 148.039246 0.169 148.075653 0.537 149.047104 0.252 149.703873 0.168 149.709976 0.161 149.713089 0.223 149.715286 0.67 149.717697 0.528 149.722763 0.161 149.725845 0.116 149.729584 0.173 156.044052 0.175 158.060104 7.547 159.044098 0.522 159.067856 1.166 160.039398 5.692 160.054398 0.193 160.075745 1.457 161.051971 0.126 161.059769 20.549999 162.05484 0.117 163.054184 0.187 163.075989 0.271 165.069901 0.178 166.065125 0.123 169.06485 0.15 169.944275 0.111 173.060074 0.193 173.516479 0.187 173.519455 0.307 173.521973 0.208 173.524216 0.333 173.526627 0.132 173.533676 0.249 174.055161 0.552 175.050293 0.302 178.086472 0.179 186.055115 0.344 187.062973 0.597 188.032135 0.207 188.055695 0.555 188.058105 0.151 188.060669 0.735 188.070694 100.0 188.078384 0.373 188.080658 0.618 188.083649 0.285 188.109833 0.268 189.054794 0.21 189.069962 0.349 190.049973 0.309 190.065369 0.189 191.073029 0.184 192.068253 0.16 195.092148 0.437 199.049591 0.179 221.10791 0.289 223.086578 0.325 239.082214 0.236 249.103134 0.191 253.097672 0.877 263.081818 0.175 264.101776 0.918 266.092743 0.115 267.100952 0.365 279.113373 1.198 280.109039 0.351 294.124359 0.476 296.101501 0.227 296.119751 0.35 296.131409 0.284 296.139557 47.588001 296.165222 0.122 338.053894 0.332 338.149597 49.685001 338.245361 0.415 END IONS BEGIN IONS TITLE=CCMSLIB00010152502 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152502 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152502 SCANS=22778 43.017914 0.516 44.049618 0.574 65.038589 0.933 92.049454 4.652 93.057259 1.549 103.05426 3.631 105.070114 0.978 106.064995 0.425 107.060387 1.68 108.06823 10.911 109.07608 5.111 110.059906 0.505 118.065826 0.409 119.060356 0.592 128.049484 0.711 130.065247 21.514999 131.049225 15.792 131.072723 0.351 132.080872 2.203 133.064896 0.601 133.076035 8.846 134.071304 0.501 135.044083 0.773 146.059967 0.489 156.044052 0.351 158.060272 10.997 159.044128 1.05 159.067703 0.945 160.039505 8.884 160.054398 0.389 160.075897 1.454 161.059891 27.511 163.07634 0.546 173.060165 0.388 173.516479 0.376 173.519455 0.618 173.524185 0.608 173.533676 0.501 174.055557 0.462 175.050308 0.492 178.086472 0.361 186.055222 0.692 187.063614 0.41 188.032135 0.417 188.055695 1.117 188.070847 87.495003 188.109833 0.54 189.05484 0.422 195.092712 0.545 199.049591 0.36 221.108063 0.582 223.086517 0.612 239.082214 0.475 249.103134 0.383 253.097824 1.764 264.101776 1.848 267.101013 0.734 279.113464 2.412 280.109467 0.706 294.124359 0.958 296.101501 0.456 296.139557 73.302002 338.053894 0.669 338.149597 100.0 338.245361 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010152503 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152503 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152503 SCANS=22779 43.017914 0.589 44.049618 0.656 65.038589 1.066 92.049469 5.316 93.057259 1.77 103.05426 4.15 105.070114 1.118 106.064995 0.486 107.060333 1.92 108.068237 12.47 109.076103 5.842 110.059906 0.577 118.065826 0.468 119.060356 0.676 128.049484 0.813 130.065262 24.59 131.049225 18.049 131.072723 0.402 132.080872 2.517 133.064896 0.687 133.076187 3.999 134.071304 0.572 135.044083 0.884 146.059967 0.559 156.044052 0.402 158.060318 12.569 159.044128 1.2 159.067703 1.08 160.039536 10.153 160.054398 0.445 160.075897 1.662 161.059952 31.443001 173.060165 0.444 173.516479 0.429 173.520401 0.676 173.533676 0.572 174.055557 0.528 175.050308 0.563 178.086472 0.412 186.055222 0.791 187.063614 0.469 188.032135 0.477 188.055695 1.277 188.070953 100.0 189.05484 0.482 195.092712 0.623 199.049591 0.411 221.108063 0.665 223.086517 0.7 239.082214 0.543 249.103134 0.438 253.097794 2.016 267.101013 0.839 279.114075 2.09 280.109467 0.807 294.124542 1.041 296.101501 0.521 296.140137 10.448 END IONS BEGIN IONS TITLE=CCMSLIB00010152504 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152504 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152504 SCANS=22780 133.075958 5.496 173.518555 0.618 188.070999 1.441 296.139404 37.471001 338.053894 0.669 338.149597 100.0 338.245361 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010152505 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152505 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152505 SCANS=22781 92.049416 1.952 107.060509 0.892 108.068199 4.042 109.07605 4.626 130.06517 6.717 131.049194 3.246 133.076035 10.71 158.060135 4.172 160.039322 2.234 161.059784 21.791 163.07634 0.661 173.524185 0.736 188.070724 100.0 188.109833 0.654 253.097885 1.212 264.101776 2.238 279.112976 2.92 294.124176 1.16 296.139587 88.746002 338.149994 1.42 END IONS BEGIN IONS TITLE=CCMSLIB00010152506 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152506 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152506 SCANS=22782 43.017914 0.589 44.049618 0.656 65.038589 1.066 92.049469 5.316 93.057259 1.77 103.05426 4.15 105.070114 1.118 106.064995 0.486 107.060333 1.92 108.068237 12.47 109.076103 5.842 110.059906 0.577 118.065826 0.468 119.060356 0.676 128.049484 0.813 130.065262 24.59 131.049225 18.049 131.072723 0.402 132.080872 2.517 133.064896 0.687 133.076187 3.999 134.071304 0.572 135.044083 0.884 146.059967 0.559 156.044052 0.402 158.060318 12.569 159.044128 1.2 159.067703 1.08 160.039536 10.153 160.054398 0.445 160.075897 1.662 161.059967 31.443001 173.060165 0.444 173.516479 0.429 173.533676 0.572 174.055557 0.528 175.050308 0.563 178.086472 0.412 186.055222 0.791 187.063614 0.469 188.032135 0.477 188.055695 1.277 188.070953 100.0 189.05484 0.482 195.092712 0.623 199.049591 0.411 221.108063 0.665 223.086517 0.7 239.082214 0.543 249.103134 0.438 253.097794 2.016 267.101013 0.839 279.114075 2.09 280.109467 0.807 294.124542 1.041 296.101501 0.521 296.140137 10.448 END IONS BEGIN IONS TITLE=CCMSLIB00010152507 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152507 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152507 SCANS=22783 133.075958 5.496 173.518555 0.618 188.070999 1.441 296.139374 37.471001 338.053894 0.669 338.149536 100.0 338.245361 0.835 END IONS BEGIN IONS TITLE=CCMSLIB00010152508 PEPMASS=338.15 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=MCE-DRUG NAME=Talampanel [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 INCHIAUX=JACAAXNEHGBPOQ-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152508 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152508 SCANS=22784 92.049416 1.952 107.060509 0.892 108.068199 4.042 109.07605 4.626 130.06517 6.717 131.049194 3.246 133.076035 10.71 158.060135 4.172 160.039322 2.234 161.059784 21.791 163.07634 0.661 188.070724 100.0 188.109833 0.654 253.097885 1.212 264.101776 2.238 279.112976 2.92 294.124176 1.16 296.139557 88.746002 338.149994 1.42 END IONS BEGIN IONS TITLE=CCMSLIB00010152509 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152509 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152509 SCANS=22785 42.033936 0.07 44.979401 0.271 50.015148 0.139 51.022976 3.254 53.002232 0.192 53.038628 0.131 59.990215 17.146999 63.022976 0.068 65.038559 31.108999 65.041138 0.137 68.979324 4.155 70.995003 0.13 77.038544 0.779 79.017815 4.388 81.98716 0.138 82.994972 0.629 86.096321 0.067 92.049469 0.354 93.033485 0.125 95.049057 3.118 105.044701 0.19 108.002808 0.95 109.010635 20.597 109.014503 0.192 111.044052 0.827 115.054192 0.446 118.995003 0.422 120.041855 0.065 120.044357 2.679 121.039635 0.364 126.04628 0.069 127.05423 0.085 128.06192 0.11 129.069809 0.181 136.980804 0.245 136.994461 0.139 136.999313 0.557 137.005539 100.0 137.008041 0.36 137.011368 0.797 137.014984 0.921 137.018845 0.119 137.02449 0.329 137.030273 0.429 137.09581 0.068 141.069839 1.607 142.07312 0.077 142.077621 0.395 145.064804 0.103 147.07901 0.283 149.710587 0.139 149.714951 0.23 149.717651 0.156 152.062012 0.715 153.069839 1.315 153.994537 0.161 154.002777 0.46 154.008743 0.495 154.02623 0.294 154.032166 65.686996 154.03952 0.25 154.041718 0.133 154.055893 0.342 154.061707 0.487 154.070099 0.205 154.077728 1.339 154.086685 0.078 155.049118 0.115 155.085495 1.125 156.057098 0.205 169.06488 0.5 170.072739 4.364 171.076309 0.076 171.080399 0.126 173.521881 0.166 173.5242 0.235 173.527466 0.169 173.53067 0.128 175.110413 0.485 176.090103 0.106 181.075974 0.07 184.088242 0.076 185.096298 7.155 186.09993 0.132 188.070801 0.169 211.129593 0.339 211.655151 0.217 281.151031 0.087 366.115112 1.345 END IONS BEGIN IONS TITLE=CCMSLIB00010152510 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152510 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152510 SCANS=22786 59.990086 6.489 95.048935 2.734 109.010513 0.257 120.044296 0.764 129.069855 0.275 136.980804 0.373 137.005463 73.883003 137.015045 1.403 137.02449 0.501 137.030273 0.653 142.077469 0.272 149.710587 0.212 153.069839 2.002 153.994537 0.246 154.002777 0.7 154.008743 0.754 154.032181 100.0 154.055893 0.52 154.061707 0.741 154.070099 0.313 154.077744 2.038 155.085495 1.713 156.057098 0.312 169.065018 0.403 170.072769 6.644 173.5215 0.252 173.524612 0.358 173.527466 0.257 173.53067 0.194 185.096375 10.893 186.100342 0.155 188.070801 0.258 211.129608 0.516 211.655289 0.307 366.115112 2.048 END IONS BEGIN IONS TITLE=CCMSLIB00010152511 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152511 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152511 SCANS=22787 137.005661 4.005 149.710587 0.212 154.00267 0.673 154.008514 0.523 154.032089 100.0 154.05571 0.52 154.061646 0.741 154.069977 0.313 173.524612 0.358 185.096313 5.356 211.129532 0.224 211.655334 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010152512 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152512 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152512 SCANS=22788 59.990086 8.783 95.048935 3.701 109.010513 0.347 120.044296 1.034 129.069855 0.373 136.980804 0.504 137.005447 100.0 137.015045 1.898 137.02449 0.678 137.030273 0.883 142.077469 0.369 153.069839 2.71 154.032043 14.23 154.077744 2.758 155.085495 2.318 156.057098 0.423 169.065018 0.546 170.072769 8.992 173.5215 0.341 173.527466 0.348 185.096375 14.744 188.070801 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010152513 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152513 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152513 SCANS=22789 137.00589 1.682 153.994537 0.264 154.002869 0.751 154.008896 0.809 154.032318 100.0 154.056183 0.338 154.061768 0.702 154.070297 0.203 173.53067 0.208 185.096466 3.316 186.100342 0.166 211.129639 0.554 211.655258 0.33 366.115112 2.197 END IONS BEGIN IONS TITLE=CCMSLIB00010152514 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152514 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152514 SCANS=22790 137.005661 4.005 149.710587 0.212 154.00267 0.673 154.008514 0.523 154.032089 100.0 154.05571 0.52 154.061646 0.741 154.069977 0.313 185.096313 5.356 211.129532 0.224 211.655334 0.294 END IONS BEGIN IONS TITLE=CCMSLIB00010152515 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152515 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152515 SCANS=22791 59.990089 8.783 95.048943 3.701 109.010513 0.347 120.044296 1.034 129.069855 0.373 136.980804 0.504 137.005447 100.0 137.015045 1.898 137.02449 0.678 137.030273 0.883 142.077469 0.369 153.069839 2.71 154.032043 14.23 154.077698 2.758 155.085495 2.318 156.057098 0.423 169.065018 0.546 170.072784 8.992 173.5215 0.341 185.096375 14.744 188.070801 0.349 END IONS BEGIN IONS TITLE=CCMSLIB00010152516 PEPMASS=366.116 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=MCE-DRUG NAME=1226895-20-0 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2 INCHI=InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26) INCHIAUX=YCNMAPLPQYQJFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152516 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152516 SCANS=22792 137.00589 1.682 153.994537 0.264 154.002869 0.751 154.008896 0.809 154.032333 100.0 154.056183 0.338 154.061768 0.702 154.070297 0.203 173.53067 0.208 185.096466 3.316 186.100342 0.166 211.129639 0.554 211.655258 0.33 366.115112 2.197 END IONS BEGIN IONS TITLE=CCMSLIB00010152517 PEPMASS=421.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ralimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152517 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152517 SCANS=22793 41.038677 0.954 43.054295 1.416 46.80405 1.652 46.806751 2.125 57.069908 2.367 79.02903 0.599 105.044708 1.037 106.039917 0.717 120.055504 0.54 133.050842 0.37 134.058624 0.53 135.047882 0.529 147.066498 3.139 149.705597 0.541 149.71283 0.9 149.715973 1.533 149.720215 0.943 149.728775 0.536 151.061462 0.792 158.040009 1.017 163.055283 0.345 171.047928 0.656 172.055786 3.477 173.070023 0.436 173.522415 1.125 173.524353 1.342 173.529495 1.094 174.077499 1.081 179.060532 1.336 185.051086 0.506 186.05899 0.415 187.066696 0.757 188.050583 0.37 194.071411 0.745 197.05101 2.347 198.059189 0.495 199.066666 4.963 200.074646 0.425 204.055679 0.406 206.071594 0.335 207.035553 0.367 209.051193 0.342 212.062103 1.366 214.077682 1.627 221.08226 1.322 224.062042 2.772 225.069992 0.487 226.077621 0.89 227.085449 1.124 239.072876 2.204 240.080704 4.947 241.088516 9.368 247.085388 0.664 248.093155 0.61 250.065033 0.418 251.072998 0.98 267.09201 0.771 268.099487 70.822998 295.110626 25.115999 311.166565 2.566 321.125702 1.63 335.141479 6.33 336.149445 6.758 338.17746 1.779 350.165161 1.489 351.172577 35.658001 363.172791 2.579 365.187317 1.226 391.203583 1.367 405.219727 3.029 406.227142 1.786 421.25119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152518 PEPMASS=421.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ralimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152518 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152518 SCANS=22794 41.038677 0.954 43.054295 1.416 46.80405 1.652 46.806751 2.125 57.069908 2.367 147.066635 1.521 173.522842 1.324 173.526672 1.254 173.529495 1.094 174.077576 1.081 241.088577 9.368 267.09201 0.771 268.099487 70.822998 295.110626 25.115999 311.166565 2.566 321.125702 1.63 335.141479 6.33 336.149445 6.758 338.17746 1.779 350.165161 1.489 351.172577 35.658001 363.172791 2.579 365.187317 1.226 391.203583 1.367 405.219727 3.029 406.227142 1.786 421.25119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152519 PEPMASS=421.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ralimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152519 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152519 SCANS=22795 41.038677 1.347 43.054295 2.0 57.069908 3.343 147.066635 2.147 173.522842 1.87 174.077576 1.526 241.088577 13.228 267.09201 1.088 268.099487 100.0 295.110626 35.462002 311.166565 3.623 321.125702 2.301 335.141479 8.938 336.149445 9.541 338.17746 2.511 350.165161 2.102 351.172577 50.348 363.172791 3.641 365.187317 1.731 391.203583 1.93 405.219727 4.277 406.227142 2.521 421.250916 10.734 END IONS BEGIN IONS TITLE=CCMSLIB00010152520 PEPMASS=421.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ralimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152520 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152520 SCANS=22796 46.804081 1.652 46.806759 2.125 173.526672 1.254 421.25119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152521 PEPMASS=421.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Ralimetinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152521 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152521 SCANS=22797 46.804005 1.55 46.806744 2.288 173.529495 1.678 421.251221 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152527 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152527 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152527 SCANS=22803 42.033909 0.183 50.015148 0.817 51.022972 0.224 52.030827 0.38 53.038643 0.42 55.017879 0.119 55.906555 0.296 63.022919 0.186 65.038582 0.615 66.04641 0.966 66.532288 0.227 67.041595 0.252 67.054214 0.506 68.049454 0.109 70.289307 0.205 74.015076 0.124 75.022903 0.253 76.018112 0.219 76.030716 1.312 77.025948 1.273 77.038582 0.539 78.033798 0.149 79.041656 0.959 79.054245 0.359 80.049484 0.716 81.069855 0.262 87.022926 0.147 89.038521 0.245 90.046379 0.166 91.054237 3.618 92.049484 0.523 92.062057 0.162 93.057304 1.906 93.069901 2.237 94.041298 0.207 94.065132 2.179 95.049149 3.535 96.044434 0.28 98.015099 0.164 99.022911 0.106 102.033775 0.23 103.041672 6.605 103.054245 0.881 104.036888 0.417 104.0495 0.871 105.044731 1.045 105.057335 0.286 106.052658 0.264 106.065155 3.525 107.072937 0.155 108.080788 2.192 109.064735 0.233 109.088638 0.626 110.060036 0.225 111.022896 0.098 113.038521 0.114 115.054253 0.123 117.057304 0.723 118.052567 0.647 118.06517 0.662 119.049057 0.165 119.060486 0.167 119.072968 0.271 120.044495 0.172 120.056969 0.21 120.080795 2.854 121.064796 0.184 121.088593 4.535 122.060051 4.901 123.02285 0.106 126.046295 0.154 129.044769 4.245 130.039932 0.115 130.046844 0.304 130.052567 46.73 130.05481 0.34 130.058273 0.308 131.060394 0.685 132.068222 0.393 133.039764 0.105 133.07605 1.542 136.075729 5.123 137.038681 0.104 137.077286 0.161 137.080383 0.092 137.083527 29.002001 137.086243 0.334 137.089188 0.277 139.054214 0.38 140.049545 0.235 142.052505 0.101 143.06041 1.752 144.068237 9.974 144.080704 0.099 145.076035 2.848 146.047409 0.147 146.083649 0.382 147.055328 4.86 149.071121 0.135 149.707199 0.16 149.712463 0.151 149.715714 0.702 149.718216 0.369 149.72081 0.2 157.076111 0.461 158.083893 1.851 159.055374 0.239 159.091797 0.159 161.071014 1.208 162.042465 6.105 168.080826 0.167 169.076248 0.155 170.096649 0.143 173.514648 0.2 173.518356 0.345 173.521378 0.186 173.523453 0.425 173.52623 0.381 173.531097 0.269 176.058243 1.191 180.0811 0.163 181.076157 0.225 181.088821 0.098 182.084106 0.379 182.096649 0.11 183.091843 0.21 184.112366 0.161 193.076233 0.107 194.096588 0.202 195.091827 0.303 196.075836 0.263 196.099655 0.307 197.083633 0.135 197.107529 0.354 198.091522 0.105 205.076309 0.401 206.084076 0.571 207.079468 0.097 207.091919 0.354 208.087204 0.407 209.107742 0.176 210.079224 0.119 210.09166 0.233 210.115356 0.11 211.08699 0.124 211.123276 0.186 212.106934 0.101 219.091949 0.192 220.099777 0.212 221.107635 0.553 222.079117 0.178 222.102844 1.051 223.086853 0.215 223.110703 1.35 224.09465 0.171 225.102463 0.302 233.071335 0.165 233.095215 0.108 234.079056 0.374 234.102875 0.292 235.07428 0.461 235.086853 0.273 235.123306 0.212 236.082138 0.688 236.118591 0.381 237.090637 0.095 237.102402 0.191 237.126343 0.799 238.134079 0.827 239.118164 0.411 240.125916 0.509 248.081955 0.111 248.094559 0.14 248.118515 0.241 249.090057 0.137 249.102478 0.724 249.12619 0.383 250.097702 1.865 250.110199 0.193 251.105515 1.973 252.126907 0.214 252.149826 0.511 263.118347 0.104 264.113373 0.47 265.121277 1.15 266.102356 0.14 266.1073 0.348 266.112122 0.635 266.11554 0.539 266.128937 100.0 266.137512 0.128 266.142273 0.32 266.145782 0.594 266.150757 0.202 266.155365 0.123 266.164612 0.096 266.195679 0.454 267.133545 0.246 268.144531 0.64 279.137085 0.172 280.126495 0.128 280.144806 18.278999 281.07962 0.501 281.128845 0.134 281.134338 0.585 281.137817 0.374 281.152527 86.264999 281.167114 0.238 281.170959 0.446 281.175842 0.205 281.209076 0.42 281.226196 0.577 387.194824 0.924 503.174622 14.006 END IONS BEGIN IONS TITLE=CCMSLIB00010152528 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152528 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152528 SCANS=22804 55.906555 0.343 70.290237 0.237 93.069885 0.249 120.080627 0.396 121.088554 0.454 136.075653 0.956 137.083282 1.114 144.068222 0.745 145.075745 0.674 146.083038 0.357 158.083679 0.933 161.070816 0.246 173.514648 0.232 173.518356 0.4 173.526581 0.438 173.531097 0.312 237.126358 0.544 238.133331 0.287 240.125885 0.581 250.098114 0.303 251.105835 0.251 252.126907 0.248 252.150192 0.461 265.121918 0.673 266.128967 80.556999 266.195679 0.526 267.134583 0.286 268.144409 0.741 280.144806 18.459 281.07962 0.58 281.152557 100.0 281.209076 0.487 281.226196 0.668 387.195038 1.071 503.174622 16.236 END IONS BEGIN IONS TITLE=CCMSLIB00010152529 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152529 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152529 SCANS=22805 93.069885 0.309 120.080627 0.492 121.088554 0.564 136.075653 1.187 137.083282 1.383 144.068222 0.925 145.075745 0.837 146.083038 0.443 158.083679 1.158 161.070816 0.305 173.517746 0.455 173.526581 0.543 237.126358 0.675 238.133331 0.356 240.125885 0.721 250.098114 0.376 251.105835 0.312 252.126907 0.308 252.150192 0.572 265.121674 0.835 266.128937 100.0 266.195679 0.653 267.134583 0.355 268.144318 0.92 280.144745 19.341999 281.152527 38.973999 END IONS BEGIN IONS TITLE=CCMSLIB00010152530 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152530 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152530 SCANS=22806 55.906555 1.691 173.514648 1.143 173.531525 1.276 280.144806 34.698002 281.152435 100.0 503.174591 79.986 END IONS BEGIN IONS TITLE=CCMSLIB00010152531 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152531 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152531 SCANS=22807 70.290237 0.237 173.518921 0.4 173.530746 0.312 265.122589 0.235 266.12912 26.926001 268.144653 0.333 280.144867 18.459 281.07962 0.58 281.152618 100.0 281.209076 0.487 281.226196 0.668 387.195038 1.071 503.176788 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010152532 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152532 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152532 SCANS=22808 93.069885 0.309 120.080627 0.492 121.088554 0.564 136.075653 1.187 137.083282 1.383 144.068222 0.925 145.075745 0.837 146.083038 0.443 158.083679 1.158 161.070816 0.305 173.517746 0.455 237.126358 0.675 238.133331 0.356 240.125885 0.721 250.098114 0.376 251.105835 0.312 252.126907 0.308 252.150192 0.572 265.121674 0.835 266.128937 100.0 266.195679 0.653 267.134583 0.355 268.144318 0.92 280.144745 19.341999 281.152557 38.973999 END IONS BEGIN IONS TITLE=CCMSLIB00010152533 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152533 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152533 SCANS=22809 55.906555 1.691 173.514648 1.143 173.531769 1.137 280.144775 34.698002 281.152435 100.0 503.174469 79.986 END IONS BEGIN IONS TITLE=CCMSLIB00010152534 PEPMASS=503.175 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=MCE-DRUG NAME=Inolitazone [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) INCHIAUX=JCYNMRJCUYVDBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152534 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152534 SCANS=22810 70.290237 0.237 173.530746 0.312 265.122589 0.235 266.12912 26.926001 268.144653 0.333 280.144897 18.459 281.07962 0.58 281.152618 100.0 281.209076 0.487 281.226196 0.668 387.195038 1.071 503.176788 0.382 END IONS BEGIN IONS TITLE=CCMSLIB00010152535 PEPMASS=649.158 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=MCE-DRUG NAME=AVATROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1 INCHI=InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) INCHIAUX=OFZJKCQENFPZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152535 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152535 SCANS=22811 41.038654 0.942 42.033905 0.216 43.017906 0.132 44.013184 0.201 50.015133 1.243 51.022984 0.278 53.038525 0.252 55.054054 4.064 56.049511 0.488 58.064892 0.282 61.979214 0.535 65.038582 0.734 66.033836 0.379 66.763565 0.238 67.041641 1.056 67.054214 2.555 68.049446 0.152 69.069839 0.898 70.064705 0.404 72.98394 0.469 75.0103 0.812 76.01815 6.339 78.033813 0.206 79.054161 0.154 80.049446 2.157 81.057213 0.109 82.02874 0.183 82.065079 69.922997 82.067299 0.946 83.049126 0.521 83.085144 1.58 84.08075 0.637 84.983917 0.811 86.059998 0.261 86.999634 0.352 91.029007 0.128 94.028687 0.228 95.049141 0.266 99.99485 1.393 103.029053 0.384 103.054176 0.267 104.036919 0.148 104.049408 0.153 105.044731 0.133 106.065117 0.218 110.060043 0.441 111.044052 0.41 111.994843 12.944 111.996864 0.199 112.075684 0.231 113.059677 0.483 114.010483 1.384 117.05732 0.334 118.052536 0.157 118.065086 0.128 119.060371 0.234 126.010513 0.126 127.005745 1.215 127.989784 0.342 128.013565 0.328 128.070526 25.899 128.072845 0.245 129.021378 0.195 130.005417 1.157 130.065109 1.151 131.060394 0.28 131.072998 0.391 132.068222 0.153 138.127411 0.441 139.005783 0.659 139.989746 3.236 140.013626 0.598 141.021454 0.33 141.057373 0.331 142.05246 0.157 143.060364 0.155 145.016342 0.477 149.715942 0.543 149.718613 0.175 151.018402 0.344 152.013626 0.165 153.021378 0.299 154.029282 0.213 155.00061 3.427 155.011856 0.289 156.068146 0.339 157.016327 0.608 157.076065 2.483 158.083939 0.978 159.091705 0.364 165.021591 0.379 166.029419 0.143 166.041901 0.2 167.000656 1.499 167.154007 0.272 169.016342 0.255 173.521164 0.299 173.523514 0.654 173.525909 0.624 175.086807 0.165 176.026398 0.171 180.044952 0.205 185.071121 0.513 186.078949 0.435 189.048141 0.15 190.055908 0.217 191.03717 0.161 192.044952 1.032 193.052872 0.775 194.037018 0.155 194.060684 0.172 196.993347 0.119 203.081726 0.212 204.089508 0.197 212.047638 0.199 221.048019 0.751 223.063629 0.332 225.024979 1.475 226.032623 1.824 239.05835 0.44 249.042694 1.321 259.01358 0.274 266.985687 0.422 267.031311 0.264 267.036499 0.678 267.039795 0.535 267.053284 100.0 267.066772 0.418 267.070221 0.7 267.07486 0.243 267.107483 0.273 267.120331 0.454 649.160522 1.847 END IONS BEGIN IONS TITLE=CCMSLIB00010152536 PEPMASS=649.158 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=MCE-DRUG NAME=AVATROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1 INCHI=InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) INCHIAUX=OFZJKCQENFPZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152536 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152536 SCANS=22812 53.038433 0.438 55.053955 7.058 58.064892 0.49 70.064705 0.701 82.064728 5.828 83.085114 2.744 128.07016 5.906 138.127304 0.765 139.989441 0.736 155.000214 0.81 167.000397 1.15 167.154007 0.473 173.525711 1.084 221.047928 1.195 225.025009 0.898 226.032516 1.513 249.042694 1.103 259.01358 0.476 266.985687 0.733 267.053314 100.0 267.107483 0.475 267.120331 0.788 649.160522 3.208 END IONS BEGIN IONS TITLE=CCMSLIB00010152537 PEPMASS=649.158 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=MCE-DRUG NAME=AVATROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1 INCHI=InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) INCHIAUX=OFZJKCQENFPZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152537 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152537 SCANS=22813 53.038433 0.675 55.053955 10.881 70.064705 1.08 82.064728 8.985 83.085098 2.704 128.07016 9.105 139.989441 1.135 155.000214 1.248 167.000397 1.773 173.524826 0.829 221.047897 1.842 225.025055 1.284 226.032486 2.332 249.042313 1.701 267.053284 100.0 267.1203 0.677 END IONS BEGIN IONS TITLE=CCMSLIB00010152538 PEPMASS=649.158 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=MCE-DRUG NAME=AVATROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1 INCHI=InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) INCHIAUX=OFZJKCQENFPZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152538 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152538 SCANS=22814 173.526443 33.792999 267.053925 43.965 649.160522 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152539 PEPMASS=649.158 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=MCE-DRUG NAME=AVATROMBOPAG [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1 INCHI=InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) INCHIAUX=OFZJKCQENFPZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152539 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152539 SCANS=22815 55.053955 5.27 58.064892 0.49 83.085129 2.744 138.127304 0.765 167.154007 0.473 173.525421 1.029 221.048004 0.619 225.024963 0.898 226.032562 1.494 249.043106 1.019 259.01358 0.476 266.985687 0.733 267.053345 100.0 267.107483 0.475 267.120331 0.788 END IONS BEGIN IONS TITLE=CCMSLIB00010152540 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152540 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152540 SCANS=22816 41.038681 5.142 42.033928 4.132 44.049572 0.314 50.015194 0.897 51.022999 27.728001 52.018257 0.86 52.030834 0.221 53.01347 0.225 53.038643 4.921 54.033897 2.686 55.017879 59.842999 55.02087 0.442 55.041752 0.141 56.049587 0.217 62.015179 0.17 63.022957 3.258 65.038612 8.833 66.033836 0.413 66.046425 1.296 67.041672 0.997 67.054245 26.301001 67.056374 0.263 68.0495 9.041 74.015121 0.428 75.022942 8.301 76.018211 0.313 76.030777 0.591 77.038589 18.421 77.040985 0.223 78.033836 0.526 78.046432 0.883 79.02916 0.122 79.041695 0.755 80.049477 7.612 81.044754 3.044 81.057404 0.173 82.052628 0.209 86.015129 0.147 87.022949 0.48 88.0308 0.203 89.038589 3.467 90.046432 0.686 91.054253 5.532 92.049522 1.502 93.057358 5.552 94.061623 0.29 94.065163 71.053001 94.067902 0.916 95.049171 19.091999 95.052185 0.278 95.056786 0.19 95.060379 42.013 95.063141 0.527 96.044411 0.806 98.015198 0.153 101.038605 1.503 102.033852 0.601 102.04641 4.274 103.041664 0.253 103.054253 21.908001 103.057388 0.285 104.049515 15.149 105.044769 3.768 106.052612 0.908 107.060379 3.462 113.038612 0.74 114.046539 0.236 115.041626 0.278 115.054268 5.995 116.0495 0.302 116.062103 1.036 117.057327 2.272 117.069893 2.644 118.065208 0.361 119.049187 2.71 119.060471 4.324 120.044411 0.542 121.070885 0.273 121.076065 100.0 121.078606 1.474 121.081261 0.772 121.084412 0.489 121.096306 0.277 122.084076 0.319 126.046478 0.553 127.041679 0.271 127.054276 1.943 128.04953 16.549999 128.062042 0.849 129.044785 2.191 129.057358 3.338 130.040024 0.52 130.065201 41.450001 130.06752 0.509 130.070938 0.329 131.073029 0.93 132.080887 1.665 135.055527 0.288 137.038696 0.185 138.046539 0.218 139.054321 3.848 140.049576 1.189 140.062149 0.108 142.065231 1.313 143.036728 0.197 143.073044 10.067 144.074127 0.564 144.080841 76.819 144.087418 0.215 144.089615 0.297 145.06488 1.52 146.060104 1.601 149.070953 1.057 149.713852 0.263 149.715744 0.434 149.71846 0.147 150.046585 0.158 152.062057 0.117 153.057312 0.629 154.065094 0.132 155.060425 0.749 156.080887 0.2 157.088654 0.198 158.050293 0.153 158.054199 0.338 158.060211 55.380001 158.067978 0.476 158.075424 0.193 158.096603 2.832 160.076065 0.433 163.054184 0.129 166.065353 4.543 167.073166 4.003 167.081482 1.39 168.080978 8.663 169.08876 0.208 170.060242 0.699 171.068039 0.21 173.516693 0.232 173.520065 0.242 173.523865 0.348 184.076065 0.269 186.081696 0.367 186.091568 50.311001 186.10141 0.282 186.104218 0.134 191.072983 0.128 280.072693 0.347 280.144897 50.055 END IONS BEGIN IONS TITLE=CCMSLIB00010152541 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152541 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152541 SCANS=22817 42.033905 0.576 53.038582 0.646 55.017838 51.584 55.021355 0.883 67.054169 3.749 68.049431 0.603 77.038544 0.914 80.0494 6.204 81.044632 0.463 94.065109 17.368 95.049171 3.207 95.060356 9.404 103.054321 0.504 104.049484 9.458 105.044914 0.645 107.060379 6.915 117.057137 0.808 119.060493 2.717 121.075996 88.698997 121.084488 0.976 121.096306 0.553 122.084076 0.638 130.065308 1.412 132.080887 3.325 135.055527 0.576 143.073029 0.63 144.080902 21.495001 145.065369 0.546 149.070953 2.112 158.060272 13.891 158.075424 0.386 158.096741 1.157 160.076065 0.864 167.081482 2.778 168.0811 2.364 173.516693 0.464 173.520065 0.484 173.524033 0.695 186.091629 35.035999 280.072693 0.692 280.144897 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152542 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152542 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152542 SCANS=22818 42.033905 1.116 53.038582 1.252 55.017818 100.0 55.021355 1.712 67.054153 7.267 68.049431 1.169 77.038498 1.771 80.049377 12.026 81.044632 0.897 94.065102 33.668999 95.049133 6.218 95.060326 18.23 103.054321 0.977 104.049477 18.334999 105.044914 1.251 107.060364 13.406 117.057137 1.566 119.060539 5.267 121.076065 72.275002 121.084175 0.975 122.084084 1.236 130.065308 2.737 132.080887 6.446 135.05542 1.116 143.073029 1.22 144.080948 33.094002 145.065369 1.058 149.071045 1.171 158.060303 26.929001 158.075424 0.748 158.096741 2.243 160.076248 0.877 168.0811 4.584 173.520859 0.939 173.524033 1.348 186.091766 29.983999 END IONS BEGIN IONS TITLE=CCMSLIB00010152543 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152543 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152543 SCANS=22819 95.060326 0.495 121.075714 29.988001 121.085281 0.59 144.080566 2.743 149.070663 1.434 158.06015 0.553 167.081497 2.778 173.516693 0.464 186.091278 1.834 280.072693 0.692 280.144867 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152544 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152544 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152544 SCANS=22820 55.017883 23.332001 67.054222 1.034 77.038673 0.426 80.049469 1.67 94.06514 9.576 95.049393 0.708 95.060379 9.87 104.0495 6.615 107.060402 4.788 119.06041 1.809 121.076065 100.0 121.084167 1.1 121.096306 0.624 122.084068 0.685 132.080887 2.859 135.055649 0.534 144.080917 24.233 149.071136 2.381 158.060242 13.379 160.075974 0.975 167.081406 0.569 168.0811 1.625 173.519226 0.509 186.091583 39.499001 280.145111 3.713 END IONS BEGIN IONS TITLE=CCMSLIB00010152545 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152545 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152545 SCANS=22821 42.03389 1.511 53.038502 1.707 55.017761 100.0 55.022339 1.626 67.054085 6.268 77.038406 2.74 80.049309 12.79 94.065018 33.007999 95.048935 4.165 95.060265 18.863001 104.049377 17.198999 107.060272 11.508 117.057182 1.841 119.060448 5.382 121.075989 75.623001 122.084282 1.826 130.06517 3.061 132.080795 7.484 144.080872 33.43 158.060196 29.796 158.096802 2.436 168.081039 4.972 173.524033 2.084 186.09166 29.423 END IONS BEGIN IONS TITLE=CCMSLIB00010152546 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152546 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152546 SCANS=22822 95.060432 0.495 121.075645 28.209999 121.085304 0.498 144.080505 2.557 149.070557 1.381 158.060028 0.518 167.081238 0.833 186.091263 1.65 280.072693 0.692 280.144745 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152547 PEPMASS=280.144 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=MCE-DRUG NAME=Ramosetron [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 INCHIAUX=NTHPAPBPFQJABD-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152547 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152547 SCANS=22823 55.017895 22.264 67.054176 1.007 77.038673 0.578 80.049515 2.233 94.065132 10.662 95.049683 0.675 95.060394 9.866 104.049507 8.36 107.06041 5.464 119.060524 1.528 121.076057 100.0 121.084167 1.493 121.096336 0.698 132.080887 3.367 135.055649 0.725 144.080902 23.264 149.071075 2.294 158.060211 12.169 160.076035 1.187 168.081299 1.208 173.519226 0.69 186.091522 39.915001 280.144836 5.036 END IONS BEGIN IONS TITLE=CCMSLIB00010152548 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152548 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152548 SCANS=22824 40.018257 1.109 43.029163 3.075 49.911175 0.839 53.038338 1.541 55.029125 11.922 57.044804 0.739 67.029099 1.343 68.036896 1.446 71.048859 4.704 79.053925 10.25 80.02433 3.502 81.069611 32.355999 82.039986 15.521 83.047813 1.992 84.055641 3.139 92.024338 2.689 97.050903 17.034 107.035248 8.492 108.043114 1.115 109.050865 38.967999 110.058731 4.832 122.046165 1.195 124.06179 14.81 126.015007 0.798 134.046219 0.408 135.054016 2.061 144.025711 0.498 146.021286 10.747 149.057129 2.063 149.712631 0.71 149.715195 2.781 149.71817 1.029 150.064865 0.426 155.041519 0.444 158.021332 8.427 165.026001 0.844 171.016693 1.345 172.0242 0.545 173.032379 12.364 173.517151 0.885 173.521271 1.441 173.524033 1.553 173.526611 0.718 180.036942 1.002 183.036407 0.482 185.032333 1.397 192.036911 1.1 193.044815 0.445 198.027618 1.994 198.047623 0.934 207.048019 0.996 210.02771 0.393 212.04361 0.692 217.03244 4.119 218.040222 1.686 219.048035 1.759 234.059113 0.618 237.03862 0.683 239.054291 4.914 244.043335 2.015 254.065109 1.628 261.069641 15.768 262.053864 2.326 264.04953 1.149 280.068268 0.95 281.058167 0.496 281.068634 0.815 281.076111 100.0 282.060272 2.401 351.117584 41.745998 449.19101 38.318001 END IONS BEGIN IONS TITLE=CCMSLIB00010152549 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152549 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152549 SCANS=22825 49.911175 0.926 53.038338 1.703 71.048859 5.197 79.053925 11.324 81.069611 35.747002 109.050468 5.942 124.061569 1.906 173.517151 0.977 173.520493 1.592 173.524323 1.716 239.05423 1.361 261.069 3.462 280.068085 1.049 281.076141 100.0 351.117615 46.120998 449.19101 42.333 END IONS BEGIN IONS TITLE=CCMSLIB00010152550 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152550 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152550 SCANS=22826 53.038338 1.703 71.048798 5.197 79.053871 11.324 81.069542 35.747002 109.050468 5.942 124.061569 1.906 173.517151 0.977 173.521744 1.392 239.05423 1.361 261.069 3.462 280.068085 1.049 281.076263 100.0 351.118164 5.618 END IONS BEGIN IONS TITLE=CCMSLIB00010152551 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152551 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152551 SCANS=22827 49.911175 2.188 173.52092 3.76 173.524323 4.054 351.117401 16.268999 449.191071 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152552 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152552 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152552 SCANS=22828 71.049019 2.308 79.054092 4.347 81.069695 30.136999 173.518982 1.803 281.076019 100.0 351.117554 52.786999 449.189514 2.177 END IONS BEGIN IONS TITLE=CCMSLIB00010152553 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152553 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152553 SCANS=22829 53.038338 1.703 71.04879 5.197 79.053871 11.324 81.069542 35.747002 109.050507 5.942 124.061569 1.906 173.517151 0.977 239.05423 1.361 261.069 3.462 280.068085 1.049 281.076233 100.0 351.118164 5.618 END IONS BEGIN IONS TITLE=CCMSLIB00010152554 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152554 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152554 SCANS=22830 49.911175 2.188 173.52092 3.76 351.117401 16.268999 449.190918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152555 PEPMASS=449.191 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=MCE-DRUG NAME=TANZISERTIB [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 INCHIAUX=IBGLGMOPHJQDJB-IHRRRGAJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152555 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152555 SCANS=22831 71.049019 2.308 79.054092 4.347 81.069725 30.136999 173.518707 1.388 281.075928 100.0 351.117432 52.786999 449.189514 2.177 END IONS BEGIN IONS TITLE=CCMSLIB00010152556 PEPMASS=252.109 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=MCE-DRUG NAME=Cordycepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 INCHIAUX=OFEZSBMBBKLLBJ-BAJZRUMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152556 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152556 SCANS=22832 40.018246 1.228 43.029156 0.361 45.044785 0.15 53.038498 0.295 53.997452 0.125 55.029121 2.604 65.013405 8.198 65.015427 0.103 66.021217 0.254 67.029053 8.118 69.033302 0.758 71.04892 0.119 77.013412 0.847 82.039963 1.131 92.024307 14.968 92.02697 0.176 94.039948 6.048 94.043411 0.049 99.043983 0.115 109.050865 1.49 112.05056 0.267 119.029945 0.142 119.03521 23.844 119.037895 0.444 119.040604 0.222 119.043068 0.047 136.037506 0.212 136.048279 0.095 136.052094 0.128 136.055603 0.608 136.061707 100.0 136.067902 0.758 136.071304 0.722 136.074738 0.061 136.080383 0.399 136.083344 0.05 136.086014 0.286 136.093277 0.113 137.045792 6.719 137.048126 0.118 137.052017 0.058 149.722183 0.091 252.10939 2.201 END IONS BEGIN IONS TITLE=CCMSLIB00010152557 PEPMASS=252.109 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=MCE-DRUG NAME=Cordycepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 INCHIAUX=OFEZSBMBBKLLBJ-BAJZRUMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152557 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152557 SCANS=22833 53.038498 0.787 69.033302 2.025 71.04892 0.318 94.039818 2.161 99.043983 0.308 109.050652 0.416 112.050583 0.333 119.035149 4.02 136.037186 0.566 136.048279 0.253 136.0616 100.0 136.071289 1.928 136.080414 1.066 136.086014 0.764 136.093277 0.302 137.045746 3.728 149.722183 0.243 252.10939 5.88 END IONS BEGIN IONS TITLE=CCMSLIB00010152558 PEPMASS=252.109 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=MCE-DRUG NAME=Cordycepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 INCHIAUX=OFEZSBMBBKLLBJ-BAJZRUMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152558 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152558 SCANS=22834 53.038498 0.992 69.033295 2.552 71.04892 0.4 94.039818 2.722 109.050652 0.524 112.050583 0.42 119.035149 5.065 136.037262 0.522 136.061676 100.0 136.070984 1.958 136.080658 0.6 136.086166 0.777 136.093246 0.369 137.045746 4.697 END IONS BEGIN IONS TITLE=CCMSLIB00010152559 PEPMASS=252.109 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=MCE-DRUG NAME=Cordycepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 INCHIAUX=OFEZSBMBBKLLBJ-BAJZRUMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152559 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152559 SCANS=22835 136.048279 0.273 136.061462 100.0 136.072067 1.471 136.080215 1.153 136.085724 0.826 252.109329 6.356 END IONS BEGIN IONS TITLE=CCMSLIB00010152560 PEPMASS=252.109 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=MCE-DRUG NAME=Cordycepin [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 INCHIAUX=OFEZSBMBBKLLBJ-BAJZRUMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152560 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152560 SCANS=22836 69.033348 0.355 99.043983 0.308 136.037125 0.566 136.061676 100.0 136.070969 1.928 136.080521 0.746 136.086197 0.747 136.093307 0.302 149.722183 0.243 252.109558 1.899 END IONS BEGIN IONS TITLE=CCMSLIB00010152561 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152561 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152561 SCANS=22837 41.038624 2.395 41.267445 0.199 42.033875 0.305 43.054268 1.998 44.049507 0.435 46.995026 0.281 50.015148 1.107 51.022991 5.647 52.030777 0.367 53.038643 0.635 55.017879 0.964 56.04945 23.694 58.064972 3.813 58.932636 3.28 59.940464 2.133 61.010635 0.796 62.018448 0.258 63.022923 5.133 63.997704 2.729 65.038574 4.184 72.080536 5.113 73.95607 0.242 74.015083 3.79 74.05986 5.044 75.022911 2.224 75.935326 0.358 76.030716 3.111 77.038574 6.76 78.046379 12.199 79.021133 7.979 79.054131 0.191 81.06987 0.41 86.015068 1.009 86.096153 1.066 87.022903 3.491 88.030777 0.537 89.038544 6.316 91.05423 0.921 95.049133 7.34 98.015091 3.426 98.096329 9.338 99.022903 1.555 100.030716 1.235 100.111671 0.982 101.038567 0.407 102.046379 20.68 102.904694 0.224 103.054192 0.867 103.912582 0.213 104.920403 0.256 105.044746 0.966 105.928154 0.663 110.01506 1.064 111.022903 2.447 113.038551 1.592 115.054237 23.01 115.056267 0.309 116.062103 0.404 116.10688 18.556999 116.108963 0.235 116.116508 0.393 117.069916 0.388 119.049156 0.651 121.007278 0.396 122.015083 2.25 123.022873 0.892 123.938705 0.494 124.030731 0.656 125.038567 0.927 126.046387 6.956 127.05423 9.027 128.056473 0.493 128.062012 94.749001 128.06424 0.768 128.067627 0.864 129.044754 0.439 129.069855 48.347 129.075653 0.461 133.007278 0.268 134.01506 0.566 135.02298 0.483 136.030731 0.326 137.03862 1.269 137.954315 1.921 138.046402 0.228 139.05426 4.243 140.062088 0.994 141.069931 1.901 145.064804 9.505 149.701965 0.309 149.710388 0.459 149.715347 0.721 149.717743 0.534 149.721466 0.459 149.724487 0.407 149.73172 0.19 150.046402 5.321 151.05426 8.495 152.054764 0.65 152.062042 100.0 152.069229 0.677 152.071274 0.287 153.062592 0.67 153.06987 95.960999 153.077209 0.745 153.079239 0.283 154.077713 21.309 155.049164 1.35 155.060379 4.194 155.075912 0.264 155.077942 0.564 155.08165 0.228 155.08548 79.505997 155.092865 0.536 155.094971 0.193 155.964554 0.46 157.057236 0.255 157.064789 42.264 157.072449 0.307 161.038651 3.069 162.046463 3.64 163.054291 19.438999 164.062149 13.142 164.066177 0.188 165.061783 0.566 165.069962 69.650002 165.07811 0.488 168.057129 2.126 169.065063 0.274 173.519455 0.401 173.523544 0.382 173.525879 0.19 181.064987 0.635 181.944626 0.59 182.072861 0.513 183.071121 0.276 183.080566 41.629002 183.090225 0.236 199.954941 0.41 218.118164 0.858 260.164886 13.072 END IONS BEGIN IONS TITLE=CCMSLIB00010152562 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152562 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152562 SCANS=22838 41.038483 4.888 43.054096 3.818 44.049503 3.331 56.049286 59.505001 58.064934 29.167999 72.080513 39.112999 74.059761 38.584999 79.020897 7.88 86.096153 8.154 98.096146 31.67 100.111671 7.508 115.054039 4.247 116.106766 65.924004 116.116508 3.01 128.061432 6.095 129.069565 16.153999 137.954239 9.065 141.070114 3.021 145.064636 9.352 149.721466 3.514 153.06958 10.273 154.077774 3.377 155.061066 3.003 155.085449 20.382 155.964554 3.522 157.064758 22.075001 165.069794 7.456 173.519455 3.07 181.944626 4.516 183.080627 41.361 199.954941 3.134 218.118164 6.562 260.164886 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152563 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152563 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152563 SCANS=22839 41.038483 8.214 43.054096 6.416 44.049477 5.26 56.049263 100.0 58.064903 47.742001 72.080467 34.819 74.059708 42.740002 79.020897 13.242 98.096184 8.924 100.111671 12.618 115.054039 7.137 116.10659 7.091 128.061432 10.243 129.069565 27.148001 145.064636 15.716 149.721466 5.905 153.06958 17.264999 154.077774 5.675 155.061066 5.046 155.085297 34.251999 157.064865 11.484 165.069748 12.531 173.519455 5.159 END IONS BEGIN IONS TITLE=CCMSLIB00010152564 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152564 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152564 SCANS=22840 44.04953 5.053 56.049335 40.083 58.064972 44.244999 72.080559 59.331001 74.059799 58.528999 86.096176 12.369 98.096184 48.040001 116.106819 100.0 116.116508 4.565 137.954315 13.751 141.070114 4.582 155.085678 19.235001 155.964554 5.343 157.064804 33.486 165.06987 6.664 183.080719 62.741001 218.118454 6.959 260.165131 39.34 END IONS BEGIN IONS TITLE=CCMSLIB00010152565 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152565 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152565 SCANS=22841 56.049324 3.741 58.064892 6.965 72.080444 13.788 74.059738 12.908 86.096123 5.677 98.096046 16.677999 116.106682 39.852001 137.954132 7.605 157.064621 11.336 181.944626 4.516 183.08049 24.337999 199.954941 3.134 218.11795 6.562 260.164795 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152566 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152566 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152566 SCANS=22842 56.049301 100.0 58.064987 57.967999 79.020988 66.151001 149.721466 62.334 END IONS BEGIN IONS TITLE=CCMSLIB00010152567 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152567 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152567 SCANS=22843 56.049358 28.344999 58.064964 40.870998 72.080574 46.431 74.059784 51.997002 98.096107 50.479 116.106834 100.0 137.954407 57.73 155.085892 22.978001 155.964554 22.429001 157.064804 28.046 183.080566 54.188 260.165314 35.625999 END IONS BEGIN IONS TITLE=CCMSLIB00010152568 PEPMASS=260.164 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=MCE-DRUG NAME=9/1/4199 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(C)NC[C@H](O)COc1cccc2ccccc12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 INCHIAUX=AQHHHDLHHXJYJD-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152568 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152568 SCANS=22844 56.049416 7.446 58.065205 7.839 72.080589 15.814 74.059822 16.726999 98.096092 11.986 116.10688 39.096001 137.954269 19.822001 157.065094 8.119 181.944687 11.77 183.08075 28.462999 199.954941 8.167 260.165009 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152569 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=MCE-DRUG NAME="9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(C)(C)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010152569 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152569 SCANS=22845 41.038677 1.542 42.033932 2.571 43.017952 5.547 43.054329 1.125 44.979404 1.06 45.226688 0.119 45.987228 1.641 46.975174 0.106 47.983051 0.108 49.028191 0.22 53.038662 0.262 54.033981 0.142 55.017925 0.867 55.041744 0.455 55.054298 1.797 56.049545 0.296 57.033562 0.175 58.065174 0.476 61.010662 5.697 62.989914 2.998 63.006451 0.421 63.928577 0.232 63.997711 0.132 64.98571 0.243 65.038635 0.146 65.925468 1.542 67.017876 8.412 67.054329 0.143 67.924271 3.596 68.013054 0.113 68.049522 0.188 68.997147 0.144 69.033524 0.341 70.060745 0.213 70.06292 0.204 70.06514 27.306 70.067368 0.319 71.072968 0.286 72.080795 2.543 74.015198 0.112 77.038544 0.254 79.02121 0.396 79.054214 0.55 80.049454 0.101 83.012764 0.129 83.049164 2.098 84.080795 0.372 85.028381 0.549 89.038551 0.108 90.046448 0.125 91.054298 0.253 93.057396 0.282 94.065254 0.318 95.049103 0.257 96.044373 0.236 96.080681 0.184 97.028442 1.497 98.060043 16.327 98.063782 0.172 98.067665 0.191 98.897385 0.577 100.039322 0.178 100.894371 10.478 101.895393 0.919 101.949837 0.162 102.888832 0.249 102.892952 35.596001 102.896515 0.388 103.054283 0.166 103.892479 0.252 107.049019 0.126 108.080788 0.618 112.075706 0.49 114.046333 0.199 114.091316 0.257 115.039131 0.221 115.054214 2.947 116.070648 0.201 117.057327 1.388 118.065033 0.123 118.904968 0.326 120.903725 1.245 122.060013 0.311 124.039368 0.412 125.023346 7.45 125.025764 0.11 125.059647 0.216 126.046394 0.357 127.054184 0.371 127.908119 0.091 128.062042 1.265 129.06987 0.897 129.906937 0.176 130.065125 1.373 131.072983 0.247 132.903748 0.236 136.07576 2.853 137.059738 0.125 139.054214 9.126 139.075439 0.444 140.049469 1.292 140.062042 3.711 140.070679 17.830999 140.073288 0.271 140.076981 0.124 140.083496 0.202 141.069901 4.889 142.049942 0.459 143.034012 2.749 143.072952 0.122 143.919693 0.204 145.064743 0.902 147.873108 0.203 147.917801 0.163 149.71524 0.36 149.717178 0.313 150.046402 0.327 151.054214 0.544 152.062027 10.284 152.951279 0.202 153.057281 3.032 153.069839 3.441 154.065125 10.263 154.077637 1.141 154.086411 0.316 155.060349 0.435 155.072937 1.809 155.085495 0.187 156.080917 0.657 159.080429 0.392 162.876999 0.991 162.940765 0.516 163.05426 0.324 163.884872 7.089 164.062149 0.211 164.070724 3.272 164.87561 3.919 164.88089 0.115 164.886032 0.398 165.054749 0.209 165.069946 0.906 165.874527 0.166 165.876404 0.169 165.883118 40.318001 165.891159 0.166 166.065201 6.314 166.073364 0.2 166.077835 0.267 166.883026 0.173 167.064453 0.15 167.073029 22.671 167.081131 0.106 167.085602 1.098 168.080872 7.53 168.09343 0.584 168.096252 0.165 169.064865 1.054 169.075989 0.217 169.101364 0.593 171.080505 0.696 173.518448 0.204 173.52124 0.129 173.523666 0.29 173.525681 0.237 173.532333 0.207 176.06218 0.413 177.057373 0.177 177.070007 0.273 178.065247 0.914 178.077805 1.623 178.908371 9.454 179.060394 0.204 179.07309 0.995 179.085678 2.699 179.909668 0.455 180.080841 30.402 180.090317 0.188 180.887207 0.203 180.896973 0.394 180.899872 0.117 180.906418 56.293999 180.915787 0.325 180.918442 0.147 180.945053 0.331 181.07608 0.374 181.079208 0.162 181.088684 25.882999 181.098053 0.169 181.101089 0.156 181.89563 1.534 181.906418 0.194 182.07196 0.152 182.081299 33.061001 182.091003 0.186 182.096237 0.101 182.104721 0.102 182.886154 0.419 182.946732 0.388 183.89389 7.926 185.096222 0.181 190.065323 0.189 191.07309 0.273 192.08075 0.205 193.08876 0.279 194.096573 4.491 195.091629 0.177 195.104355 0.92 196.069962 0.224 196.095581 0.147 196.098236 0.222 196.101379 0.659 196.10347 0.305 196.112091 100.0 196.120529 0.67 196.12265 0.665 196.125671 0.259 196.918915 1.902 197.071472 0.198 197.115433 0.152 197.119476 0.445 198.127701 0.293 198.917114 11.517 201.904373 0.405 216.927643 0.267 221.933609 0.334 256.922546 0.709 258.92038 8.315 281.093323 0.236 337.154907 5.899 END IONS BEGIN IONS TITLE=CCMSLIB00010152570 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=MCE-DRUG NAME="9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(C)(C)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010152570 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152570 SCANS=22846 43.01799 1.668 45.987255 0.429 55.017963 0.8 55.054329 0.668 58.065166 0.769 61.010723 10.378 62.990032 1.417 63.006527 0.758 67.017929 1.852 70.060745 0.557 70.065193 16.459999 72.080856 2.913 79.021324 0.575 83.049202 2.338 85.02832 0.488 94.065369 0.49 97.028534 0.997 98.060059 20.768 98.067665 0.499 100.894676 1.163 102.892899 4.017 108.080757 0.753 112.075722 0.943 115.039215 0.577 117.057617 0.576 122.059959 0.496 125.023422 6.085 130.06514 1.666 136.07579 3.124 140.07077 17.375 140.083496 0.528 141.070236 1.195 142.049973 1.199 143.034042 7.184 147.917801 0.427 152.951065 0.529 154.065308 7.406 154.086594 0.528 155.072998 1.512 156.081192 0.748 162.940765 1.348 163.885101 5.042 164.07074 2.477 164.875381 1.685 165.883224 32.655998 167.073227 12.781 168.081039 6.653 168.096252 0.43 169.076004 0.567 169.101532 0.739 173.518448 0.534 173.522629 0.581 173.532333 0.542 178.908478 12.268 179.08609 1.747 179.909958 1.19 180.081207 1.884 180.886993 0.531 180.906494 77.387001 180.945053 0.866 181.089035 16.889 181.895859 3.075 182.081253 86.406998 182.885971 0.901 182.946732 1.014 183.893951 20.715 194.096893 3.137 195.104355 0.792 196.069962 0.585 196.112152 100.0 196.918915 4.97 197.071472 0.519 197.119476 1.163 198.917114 30.1 201.904373 1.057 216.927643 0.698 221.933609 0.874 256.922546 1.854 258.92038 21.731001 281.093323 0.617 337.154907 15.418 END IONS BEGIN IONS TITLE=CCMSLIB00010152571 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=MCE-DRUG NAME="9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(C)(C)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010152571 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152571 SCANS=22847 43.01799 2.858 45.987255 0.736 55.017963 1.371 55.054329 1.145 58.065166 1.317 61.010742 17.778 62.990032 2.428 63.006527 1.299 67.017929 3.173 70.060745 0.954 70.065193 28.195999 72.080856 4.989 79.021324 0.986 83.049202 4.004 85.02832 0.837 94.065369 0.839 97.028534 1.708 98.060143 35.577 98.067665 0.855 100.894676 1.993 102.892899 6.882 108.080757 1.289 112.075722 1.615 115.039215 0.989 117.057617 0.987 122.059959 0.85 125.023438 10.423 130.065292 2.854 136.075958 5.351 140.070862 29.764 140.083496 0.904 141.070236 2.048 142.050018 2.053 143.034103 12.306 147.917801 0.731 154.065369 12.688 155.072998 2.59 156.081192 1.281 162.94133 1.972 163.885101 8.638 164.070984 4.244 164.875381 2.886 165.883224 55.941002 167.073227 21.893999 168.081085 11.397 168.096252 0.737 169.076004 0.972 169.101532 1.266 173.532333 0.928 178.908859 9.287 179.08609 2.993 179.910675 0.757 180.081207 3.228 180.906815 57.584999 181.089035 28.931 181.895859 5.268 182.081757 13.817 182.885971 1.543 182.947311 0.799 183.893967 35.486 194.096893 5.374 195.104355 1.357 196.112427 100.0 196.919327 3.161 197.071472 0.888 198.917374 22.990999 201.904373 1.811 221.934036 0.764 END IONS BEGIN IONS TITLE=CCMSLIB00010152572 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=MCE-DRUG NAME="9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(C)(C)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010152572 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152572 SCANS=22848 61.010418 0.577 98.059708 5.371 125.023262 0.637 130.064896 1.12 136.075012 0.663 140.070358 3.744 142.049927 1.108 143.033401 0.639 152.951065 0.529 154.064941 1.237 154.086594 0.528 162.940506 1.348 164.070267 1.287 165.883087 1.297 168.080658 0.883 173.518448 0.534 178.908279 12.268 179.9095 1.19 180.886993 0.531 180.906311 77.387001 180.944717 0.866 182.0811 86.406998 182.946457 1.014 183.893265 0.512 196.069962 0.585 196.111969 100.0 196.918777 4.97 197.119354 0.991 198.916931 30.1 221.933395 0.874 258.920349 2.199 281.093323 0.617 337.155334 1.657 END IONS BEGIN IONS TITLE=CCMSLIB00010152573 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=MCE-DRUG NAME="9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C(C)(C)N2C1=O 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=3 SPECTRUMID=CCMSLIB00010152573 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152573 SCANS=22849 98.060104 1.36 140.07048 0.817 162.940277 0.828 173.522629 0.76 178.908539 10.918 179.910263 0.981 180.906555 74.989998 180.945389 1.121 182.081375 100.0 196.112167 91.002998 196.918915 5.357 197.119583 1.523 198.917175 34.300999 216.927643 0.914 221.933609 1.045 256.922546 2.428 258.92038 28.457001 337.154877 20.190001 END IONS BEGIN IONS TITLE=CCMSLIB00010152574 PEPMASS=245.089 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=MCE-DRUG NAME=Metiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=S)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) INCHIAUX=FPBPLBWLMYGIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152574 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152574 SCANS=22850 41.038651 6.103 42.033894 21.364 44.0495 10.936 44.051632 0.16 44.979431 0.065 46.995029 0.285 51.02298 0.121 52.018177 0.125 53.038616 0.1 54.033833 11.266 54.03669 0.158 57.044727 1.939 58.982422 0.143 58.99498 0.266 59.990227 0.61 60.002808 0.285 61.010605 24.261999 61.013706 0.223 66.033813 0.086 68.049431 2.257 74.005821 10.039 74.008247 0.11 76.021484 0.094 78.037193 9.237 78.039207 0.151 78.042473 0.141 78.996834 0.235 79.02095 0.241 88.907921 0.131 91.032394 3.295 92.98275 0.132 95.049446 0.069 95.053635 0.099 95.056107 0.499 95.060341 100.0 95.063095 1.16 95.066505 1.933 95.068993 0.084 95.071243 1.321 95.074501 0.975 95.078629 0.359 95.082359 0.227 97.007477 0.798 117.043114 0.145 117.048088 32.426998 117.050194 0.56 117.052864 0.25 117.058243 0.163 119.99369 0.648 126.102783 0.167 129.048203 0.513 139.000381 0.626 141.015976 0.181 141.98703 0.154 149.020523 0.33 149.712311 0.125 149.713943 0.113 149.716461 0.281 149.718628 0.057 151.00708 0.216 151.036011 28.504 151.064316 0.192 155.063843 1.528 157.011063 1.813 166.995651 4.01 172.090591 16.85 173.524139 0.135 173.526031 0.081 184.932648 0.144 185.006271 2.905 213.999481 0.174 214.04715 34.449001 245.089462 9.257 END IONS BEGIN IONS TITLE=CCMSLIB00010152575 PEPMASS=245.089 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=MCE-DRUG NAME=Metiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=S)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) INCHIAUX=FPBPLBWLMYGIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152575 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152575 SCANS=22851 41.038532 0.587 42.033829 2.234 44.049423 5.876 44.051632 0.16 54.033745 7.116 54.03669 0.158 57.044647 0.204 61.010551 8.758 61.014091 0.223 68.049324 0.952 74.00573 4.283 78.037239 5.619 78.042473 0.141 78.996834 0.235 79.02095 0.241 91.03231 0.913 92.98275 0.132 95.060341 100.0 95.066544 1.933 95.071243 1.321 95.074501 0.975 95.078629 0.359 95.082359 0.227 97.007477 0.798 117.048157 20.531 117.058243 0.163 119.993813 0.49 126.102783 0.167 129.048203 0.513 139.000381 0.626 141.015976 0.181 141.98703 0.154 149.020523 0.33 149.711807 0.125 151.00708 0.216 151.036011 28.504 151.064316 0.192 155.06395 1.528 157.011063 1.813 166.995651 4.01 172.090607 16.85 184.932648 0.144 185.006271 2.905 213.999481 0.174 214.047165 34.449001 245.089462 9.257 END IONS BEGIN IONS TITLE=CCMSLIB00010152576 PEPMASS=245.089 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=MCE-DRUG NAME=Metiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=S)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) INCHIAUX=FPBPLBWLMYGIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152576 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152576 SCANS=22852 41.038532 0.587 42.033802 2.234 44.049423 5.876 44.051632 0.16 54.033737 7.116 54.03669 0.158 57.044647 0.204 61.010529 8.758 61.014091 0.223 68.049324 0.952 74.005714 4.283 78.037003 1.035 78.996834 0.235 79.02095 0.241 91.03231 0.913 92.98275 0.132 95.060219 100.0 95.066772 1.933 95.071243 1.321 95.074326 0.975 95.078445 0.359 95.082359 0.227 97.007477 0.798 117.048019 14.053 117.05632 0.144 117.058243 0.163 139.000381 0.626 141.015976 0.181 141.98703 0.154 157.011032 1.813 END IONS BEGIN IONS TITLE=CCMSLIB00010152577 PEPMASS=245.089 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=MCE-DRUG NAME=Metiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=S)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) INCHIAUX=FPBPLBWLMYGIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152577 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152577 SCANS=22853 61.011017 0.37 78.037262 5.976 78.042473 0.278 95.060432 100.0 95.066063 1.773 95.074638 0.705 117.048195 33.914001 119.993851 0.814 126.102783 0.329 129.048172 1.011 149.020538 0.651 151.036011 56.229 151.064285 0.379 155.06395 3.013 166.995621 7.911 172.090591 33.238998 185.006256 3.111 213.999481 0.343 214.047134 67.955002 245.089432 18.261 END IONS BEGIN IONS TITLE=CCMSLIB00010152578 PEPMASS=245.089 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=MCE-DRUG NAME=Metiamide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CNC(=S)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14) INCHIAUX=FPBPLBWLMYGIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152578 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152578 SCANS=22854 42.034267 0.165 54.034016 0.185 61.010799 0.624 74.006226 0.172 78.03727 7.373 95.06044 100.0 95.074738 0.678 95.078941 0.282 117.048218 26.941999 119.993774 0.642 129.048233 0.49 149.020508 0.304 149.711807 0.164 151.00708 0.283 151.036026 36.016998 151.064346 0.227 155.063965 1.697 157.011139 0.729 166.995697 2.859 172.090652 12.067 184.932648 0.189 185.006271 3.813 214.047211 23.757999 245.089584 2.389 END IONS BEGIN IONS TITLE=CCMSLIB00010152579 PEPMASS=583.147 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=MCE-DRUG NAME="(R,S)-Ivosidenib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152579 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152579 SCANS=22855 41.038696 0.067 42.03389 0.279 46.515175 0.123 50.015144 0.125 51.022949 0.964 52.018219 0.197 53.03862 0.128 54.03384 0.432 56.049492 0.149 62.015083 0.126 63.022911 1.162 64.018173 0.144 65.038551 0.062 66.033783 0.158 67.041634 0.336 74.01506 0.109 75.010406 0.074 75.022873 0.832 76.018135 7.802 76.030716 0.254 77.025963 0.498 77.038544 0.686 78.033783 0.688 79.041611 0.269 80.049423 0.335 88.018166 0.072 89.025963 0.122 89.038536 0.111 90.033791 2.042 91.029106 0.12 91.041603 0.205 92.036873 1.179 92.049416 0.978 93.044724 0.138 94.028671 0.073 95.04911 0.693 96.044357 0.77 102.033768 2.417 103.029053 21.452999 103.032196 0.247 103.04158 0.683 103.054184 0.175 104.036873 1.146 104.049438 3.274 105.044708 1.51 108.044388 0.145 114.033806 0.964 115.041557 0.094 116.036865 1.433 116.049484 0.161 117.044708 1.365 118.040016 0.139 118.052521 0.952 119.047791 1.039 120.04435 1.65 120.055611 0.675 121.034454 0.156 121.037041 0.068 121.039619 29.754999 121.041733 0.193 121.044746 0.252 122.059982 0.107 123.043869 0.076 128.061996 0.137 129.044678 4.172 129.046783 0.07 130.039978 0.931 130.052521 1.153 130.06517 0.099 131.060379 9.917 132.044327 0.13 132.055618 1.181 132.068222 0.084 134.04747 0.224 135.055313 2.067 137.015198 0.1 139.030899 0.154 141.044754 0.505 142.039993 0.228 142.052567 1.209 143.044479 0.065 143.047821 8.629 144.055649 1.521 145.039566 0.05 147.055267 0.864 148.050552 0.267 149.070969 0.908 149.705902 0.107 149.716171 0.295 149.717957 0.107 149.723526 0.131 156.048004 0.066 156.055573 20.201 156.06311 0.163 157.063477 16.129999 157.067307 0.059 157.071091 0.099 158.040619 0.329 158.047607 0.266 158.051285 0.081 158.057007 0.091 158.059067 0.076 158.061295 0.182 158.063614 0.465 158.071274 100.0 158.074524 1.266 158.07843 0.861 158.081146 0.297 158.083328 0.168 158.085617 0.068 158.087875 0.106 158.10231 0.349 159.055328 1.14 160.050568 0.232 163.031082 0.243 166.042038 0.237 172.05072 1.77 173.515167 0.14 173.521103 0.106 173.5233 0.314 173.525589 0.325 173.528946 0.257 173.533157 0.144 186.05661 0.194 186.066299 63.861 186.070068 0.367 186.073883 0.197 186.076172 0.197 186.105774 0.403 204.076859 1.887 214.061127 32.959 214.0793 0.556 214.098236 0.183 214.109589 0.254 230.05452 0.856 235.043777 0.552 370.091919 0.381 476.089569 0.125 END IONS BEGIN IONS TITLE=CCMSLIB00010152580 PEPMASS=583.147 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=MCE-DRUG NAME="(R,S)-Ivosidenib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152580 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152580 SCANS=22856 46.515175 0.193 103.030357 0.355 121.039619 0.921 131.060516 1.157 135.055557 0.317 143.047607 0.527 144.055984 0.273 156.055984 0.415 157.063629 2.523 158.040619 0.516 158.047607 0.417 158.071396 81.792999 158.10231 0.547 163.031448 0.219 166.042297 0.291 172.050919 0.786 173.515167 0.22 173.525864 0.509 173.528946 0.403 173.533157 0.226 186.066315 100.0 186.105774 0.632 204.076859 2.956 214.061111 51.611 214.0793 0.87 214.098236 0.287 214.109589 0.397 230.054794 0.735 235.043777 0.864 370.091919 0.597 476.089569 0.196 END IONS BEGIN IONS TITLE=CCMSLIB00010152581 PEPMASS=583.147 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=MCE-DRUG NAME="(R,S)-Ivosidenib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152581 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152581 SCANS=22857 103.029663 0.314 121.039619 1.126 131.060516 1.415 135.055557 0.387 143.047607 0.644 144.055984 0.334 156.055984 0.508 157.063629 3.085 158.040619 0.631 158.047607 0.509 158.071396 100.0 158.10231 0.669 163.031448 0.268 166.042297 0.356 172.05098 0.961 173.525864 0.622 186.066483 38.987 204.077011 1.069 230.054672 0.534 235.043777 1.056 END IONS BEGIN IONS TITLE=CCMSLIB00010152582 PEPMASS=583.147 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=MCE-DRUG NAME="(R,S)-Ivosidenib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152582 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152582 SCANS=22858 46.515175 0.193 103.030739 0.355 158.071442 3.633 172.050797 0.352 173.515167 0.22 173.533157 0.226 186.066376 100.0 186.105957 0.632 204.076965 2.956 214.061401 20.103001 230.055069 0.735 370.092163 0.597 END IONS BEGIN IONS TITLE=CCMSLIB00010152583 PEPMASS=583.147 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=MCE-DRUG NAME="(R,S)-Ivosidenib" [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1 INCHIAUX=WIJZXSAJMHAVGX-WIOPSUGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152583 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152583 SCANS=22859 103.03054 0.447 158.071609 0.844 173.528946 0.781 186.06604 86.107002 186.105453 0.66 204.076599 3.536 214.061005 100.0 214.0793 1.686 214.098236 0.556 214.109589 0.77 230.054199 0.49 370.09137 0.509 476.089569 0.38 END IONS BEGIN IONS TITLE=CCMSLIB00010152584 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152584 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152584 SCANS=22860 43.017887 16.524 55.054226 16.612 65.038506 17.878 67.054115 25.507999 70.064911 17.051001 78.046364 5.363 79.054062 13.833 91.054062 23.534 93.069801 14.481 95.048996 20.577999 95.085419 61.582001 97.0644 16.208 102.046364 7.669 105.06971 23.819 107.049194 5.605 107.085312 43.529999 108.056923 6.944 109.064644 24.622999 109.10096 12.147 111.080429 11.835 115.054214 17.725 119.085388 14.536 121.064644 11.436 121.101158 11.648 123.080276 71.175003 125.095901 10.371 128.061981 17.771 133.064728 7.204 133.101105 10.791 135.080276 24.768 135.11676 5.025 145.101059 14.884 147.080322 6.322 147.116714 13.132 148.088181 7.903 149.713959 10.511 149.71669 15.445 151.075256 100.0 152.062027 11.93 153.091019 12.817 161.095993 21.462 163.111725 63.925999 165.069901 6.733 173.09671 12.339 173.132568 10.467 173.515137 16.045 173.521027 34.542999 173.523972 37.5 173.532257 20.790001 175.111725 16.979 179.106598 30.777 191.106689 28.791 193.122559 11.599 517.208862 18.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010152585 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152585 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152585 SCANS=22861 67.05397 23.971001 70.064911 17.051001 79.05397 13.833 91.053925 23.534 93.069801 14.481 95.048897 20.577999 95.08532 61.546001 97.0644 16.208 105.069626 23.819 107.085236 43.529999 109.06456 24.622999 109.10096 12.147 111.080429 11.835 119.085388 14.536 121.064644 11.436 121.101158 11.648 123.080231 71.175003 125.095901 10.371 133.101105 10.791 135.080276 24.768 145.101059 14.884 147.116714 13.132 151.075256 100.0 153.091019 12.817 161.095993 21.462 163.11171 63.925999 173.09671 12.339 173.132568 10.467 173.515137 16.045 173.521088 34.542999 173.523895 21.916 173.532257 20.790001 175.111725 16.979 179.106598 30.777 191.106689 28.791 193.122559 11.599 517.208862 18.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010152586 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152586 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152586 SCANS=22862 93.069756 11.33 95.048935 19.224001 95.085297 61.546001 97.0644 16.208 107.085258 43.529999 109.064651 24.622999 109.10096 12.147 111.080429 11.835 119.085197 14.536 121.064644 11.436 121.101158 11.648 123.080223 71.175003 125.095901 10.371 133.101105 10.791 135.080276 24.768 145.101059 14.884 147.116714 13.132 151.075195 100.0 153.091019 12.817 161.095993 21.462 163.111832 63.925999 173.09671 12.339 173.132568 10.467 173.520859 33.341 175.111725 16.979 179.106567 23.552999 191.106903 28.791 517.208374 18.693001 END IONS BEGIN IONS TITLE=CCMSLIB00010152587 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152587 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152587 SCANS=22863 67.05397 69.570999 70.064911 49.487999 79.05397 40.148998 91.053925 68.304001 93.069832 42.028999 95.048859 59.724998 95.085327 100.0 105.069626 69.129997 107.085236 48.868 109.064415 43.814999 119.085632 32.445 123.08017 43.396 163.11113 30.711 173.515762 46.569 END IONS BEGIN IONS TITLE=CCMSLIB00010152588 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152588 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152588 SCANS=22864 95.085358 26.625 107.085197 28.549999 123.080276 30.937 151.075333 100.0 163.111633 33.132 173.514267 16.048 173.523895 30.893999 173.532257 29.306 179.106613 43.384998 191.106354 24.502001 193.122559 16.35 517.209473 23.462 END IONS BEGIN IONS TITLE=CCMSLIB00010152589 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152589 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152589 SCANS=22865 67.05397 69.570999 70.064911 49.487999 79.05397 40.148998 91.053925 68.304001 93.069832 42.028999 95.048859 59.724998 95.085327 100.0 105.069626 69.129997 107.085236 48.868 109.064415 43.814999 119.085632 32.445 123.08017 43.396 163.11113 30.711 173.515762 46.569 END IONS BEGIN IONS TITLE=CCMSLIB00010152590 PEPMASS=941.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=Rifalazil [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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 INCHI=InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 INCHIAUX=IXSVOCGZBUJEPI-HTQYORAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152590 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152590 SCANS=22866 95.085358 26.625 107.085197 28.549999 123.080276 30.937 151.075333 100.0 163.111633 33.132 173.523895 30.893999 179.106613 43.384998 191.106354 24.502001 193.122559 16.35 517.209473 23.462 END IONS BEGIN IONS TITLE=CCMSLIB00010152591 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=MCE-DRUG NAME=dibutyl phthalate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOC(=O)c1ccccc1C(=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=3 SPECTRUMID=CCMSLIB00010152591 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152591 SCANS=22867 41.038479 0.439 53.002209 0.157 54.010052 0.077 55.01791 0.063 57.069733 2.85 65.03595 0.116 65.038536 63.125999 65.04081 0.602 79.020981 0.147 92.025681 0.062 93.033455 9.537 93.036865 0.083 111.044014 9.255 111.048592 0.096 121.023247 0.066 121.028358 16.837 121.030754 0.147 121.033562 0.126 121.039536 8.544 148.99527 0.285 149.000702 0.187 149.016129 0.617 149.02327 100.0 149.026062 1.15 149.030258 0.564 149.042221 0.06 149.045563 0.328 149.051208 0.345 149.059204 0.152 149.715027 0.195 149.71756 0.063 167.034576 0.154 173.52594 0.157 173.52948 0.124 205.085281 0.188 END IONS BEGIN IONS TITLE=CCMSLIB00010152592 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=MCE-DRUG NAME=dibutyl phthalate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOC(=O)c1ccccc1C(=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=3 SPECTRUMID=CCMSLIB00010152592 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152592 SCANS=22868 41.038479 0.943 57.069733 6.131 65.038399 7.49 79.020981 0.316 93.033264 3.104 111.0439 2.98 121.028259 16.288 121.03923 3.065 148.99527 0.612 149.000702 0.403 149.023209 100.0 149.045563 0.705 149.051208 0.742 149.059204 0.326 167.034576 0.332 173.52594 0.339 173.52948 0.267 205.085281 0.404 END IONS BEGIN IONS TITLE=CCMSLIB00010152593 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=MCE-DRUG NAME=dibutyl phthalate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOC(=O)c1ccccc1C(=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=3 SPECTRUMID=CCMSLIB00010152593 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152593 SCANS=22869 41.038483 1.827 57.069725 7.255 65.038399 14.507 93.033264 6.011 111.0439 5.772 121.028259 31.547001 121.03923 5.937 149.023239 100.0 173.52948 0.516 END IONS BEGIN IONS TITLE=CCMSLIB00010152594 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=MCE-DRUG NAME=dibutyl phthalate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOC(=O)c1ccccc1C(=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=3 SPECTRUMID=CCMSLIB00010152594 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152594 SCANS=22870 41.038464 0.38 57.069736 6.657 79.021011 0.293 121.028198 0.717 148.995316 0.624 149.000793 0.438 149.023254 100.0 149.045624 0.672 149.051254 0.793 167.034576 0.361 173.52594 0.368 END IONS BEGIN IONS TITLE=CCMSLIB00010152595 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=MCE-DRUG NAME=dibutyl phthalate [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CCCCOC(=O)c1ccccc1C(=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=3 SPECTRUMID=CCMSLIB00010152595 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152595 SCANS=22871 57.069729 4.269 79.020958 0.316 148.995224 0.612 149.000595 0.346 149.023163 100.0 149.045502 0.705 149.051163 0.742 149.059204 0.326 205.085281 0.404 END IONS BEGIN IONS TITLE=CCMSLIB00010152600 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152600 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152600 SCANS=22876 41.038544 2.944 42.033787 1.75 43.017788 0.345 43.041603 0.359 43.983765 0.8 44.013081 0.118 44.979263 0.191 45.033409 0.09 45.987087 0.155 46.994904 0.679 47.012669 0.099 55.05418 0.132 56.049358 2.627 57.033333 0.118 57.069763 0.663 57.934769 4.652 58.932617 1.138 59.930172 0.607 60.986443 4.757 61.010494 0.169 62.018314 1.178 62.989742 1.084 65.038445 2.086 67.054054 24.476 67.05809 0.605 67.060471 0.409 67.064957 0.109 67.934753 0.287 68.951927 0.111 69.057137 0.462 69.069618 0.143 70.065163 0.077 72.937065 0.055 74.92749 4.802 74.930016 0.054 75.935333 0.124 75.94532 0.099 78.013206 0.921 78.996948 4.73 78.999031 0.068 79.021034 0.174 82.06498 0.215 84.044334 1.917 84.073868 0.327 84.080566 100.0 84.086151 1.967 84.089645 1.412 84.092201 0.957 84.095749 0.381 84.099174 0.208 84.105865 0.084 85.006599 0.291 85.064438 0.102 85.943497 0.196 87.003815 0.134 88.992622 0.053 92.93811 0.127 95.049034 0.976 96.51461 0.243 97.0075 4.056 97.014992 0.079 98.961288 0.766 100.956718 0.114 102.012955 0.304 106.996742 0.397 112.075577 0.125 113.059616 0.467 115.954033 0.622 116.971848 2.242 118.967293 0.327 120.023491 0.959 126.96743 0.09 126.97168 0.126 130.007812 0.312 130.049896 0.386 130.064957 0.081 130.086197 7.913 130.158859 0.261 133.9646 0.5 134.972763 0.114 139.987946 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010152601 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152601 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152601 SCANS=22877 41.038532 2.944 42.033787 1.75 43.017788 0.345 43.041603 0.359 43.983734 0.076 44.013081 0.118 44.979263 0.191 45.033409 0.09 45.987087 0.155 46.994904 0.679 47.012669 0.099 55.05418 0.132 56.049358 2.627 57.033333 0.118 57.069763 0.663 57.934662 1.145 58.932533 0.41 59.930115 0.386 60.986382 0.324 61.010494 0.169 62.018314 1.178 62.989742 1.084 65.038429 2.086 67.054047 24.476 67.05809 0.605 67.060471 0.409 67.064957 0.109 67.934753 0.287 68.951927 0.111 69.057137 0.462 69.069618 0.143 70.065163 0.077 74.927368 1.136 78.013206 0.921 78.996834 1.051 79.021034 0.174 82.06498 0.215 84.044334 1.917 84.073868 0.327 84.080566 100.0 84.086151 1.967 84.089645 1.412 84.092201 0.957 84.095749 0.381 84.099174 0.208 84.105865 0.084 85.006599 0.291 85.064438 0.102 87.003815 0.134 92.938133 0.127 95.04895 0.55 96.51461 0.243 97.007423 3.387 97.014992 0.079 98.96122 0.164 102.012985 0.151 106.996742 0.397 112.075546 0.125 113.059593 0.467 115.953979 0.622 116.971794 0.748 118.96727 0.237 120.023445 0.802 126.97168 0.126 130.007812 0.312 130.049896 0.386 130.064865 0.073 130.086197 7.913 130.158859 0.261 133.9646 0.5 134.972763 0.114 139.987946 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010152602 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152602 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152602 SCANS=22878 41.038528 8.804 42.033775 5.233 43.017788 1.03 43.041603 1.074 43.983734 0.228 44.013081 0.353 44.979263 0.57 45.987091 0.463 46.994907 2.03 47.012669 0.295 55.05418 0.396 56.049358 7.857 57.033333 0.354 57.069771 1.982 57.934666 3.424 58.932533 1.225 59.930115 1.156 60.986382 0.97 61.010429 0.312 62.018295 1.128 62.98975 3.241 65.038422 6.238 67.054047 73.190002 67.05809 1.809 67.060516 1.222 67.064957 0.325 67.934715 0.857 68.951927 0.332 69.057137 1.381 70.065163 0.231 74.927376 3.396 78.013359 0.379 78.996864 3.143 82.06498 0.643 84.044266 1.292 84.080597 100.0 84.086136 2.137 84.089752 1.391 84.092232 0.966 84.095711 0.4 92.938133 0.38 95.049011 1.383 97.007439 10.02 113.05957 0.228 116.971703 0.483 END IONS BEGIN IONS TITLE=CCMSLIB00010152603 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152603 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152603 SCANS=22879 41.038578 0.241 42.033794 0.396 45.03344 0.087 45.98708 0.132 46.994892 0.31 56.049366 0.31 57.069775 0.298 57.934639 0.409 59.930119 0.163 60.986378 0.133 61.010509 0.183 62.01833 1.279 62.989735 0.88 65.038574 0.1 67.054054 7.068 67.060257 0.095 67.934875 0.088 69.069679 0.155 74.927353 0.465 78.013199 0.768 78.996796 1.066 84.044334 2.048 84.073837 0.355 84.080559 100.0 84.086166 2.039 84.089645 1.506 84.092201 0.96 84.095749 0.407 84.099113 0.201 85.006577 0.316 85.064438 0.111 87.003815 0.12 95.048927 0.597 97.007416 3.677 98.961227 0.155 102.012917 0.103 112.075493 0.114 113.059601 0.507 115.953972 0.676 116.971786 0.812 118.967255 0.219 120.023422 0.413 126.971642 0.137 130.064865 0.079 130.086258 1.212 133.9646 0.501 END IONS BEGIN IONS TITLE=CCMSLIB00010152604 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152604 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152604 SCANS=22880 42.03384 0.245 45.033382 0.09 46.994923 0.082 56.049404 0.086 57.069729 0.147 57.934723 0.138 61.010532 0.116 62.018307 1.142 62.989738 0.453 67.054054 1.921 69.069534 0.093 78.013184 0.921 78.996841 0.74 79.021034 0.174 84.044357 1.917 84.073898 0.315 84.080551 100.0 84.086143 1.967 84.089607 1.412 84.092178 0.957 84.095772 0.381 84.099236 0.208 84.105865 0.084 85.00663 0.208 87.003807 0.134 95.048897 0.26 96.51461 0.243 97.007416 2.966 97.014992 0.079 98.96122 0.164 102.013023 0.151 106.996742 0.397 112.075584 0.125 113.059578 0.442 115.953995 0.57 116.971825 0.671 118.967293 0.237 120.02346 0.802 126.971741 0.082 130.007812 0.312 130.049896 0.386 130.086182 7.913 130.158859 0.261 133.964584 0.5 134.972763 0.114 139.987946 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010152605 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152605 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152605 SCANS=22881 41.038532 8.804 42.033779 5.233 43.017792 1.03 43.041599 1.074 44.013081 0.353 44.979233 0.388 45.987072 0.366 46.994904 1.158 47.012669 0.295 55.05418 0.396 56.049358 7.857 57.033333 0.354 57.069771 1.982 57.934666 2.633 58.932549 0.932 59.930119 0.652 60.986427 0.512 62.018299 0.858 62.98975 2.359 65.038422 6.238 67.054047 73.190002 67.058098 1.809 67.060509 1.222 67.06237 0.682 67.064957 0.325 67.934776 0.321 68.951927 0.332 69.057129 1.381 70.065163 0.231 74.927383 2.55 78.013351 0.236 78.996895 1.12 82.064964 0.643 84.044243 1.292 84.080597 100.0 84.086159 2.137 84.089729 1.391 84.092239 0.966 84.095711 0.4 92.93821 0.227 95.049004 1.383 97.007462 3.19 113.05957 0.228 END IONS BEGIN IONS TITLE=CCMSLIB00010152606 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152606 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152606 SCANS=22882 41.038589 0.241 42.033817 0.328 46.994911 0.225 56.049385 0.31 57.069801 0.298 57.934662 0.303 61.010586 0.126 62.018341 0.935 62.989765 0.641 65.038574 0.1 67.054062 7.068 67.060257 0.095 69.069695 0.155 74.927399 0.319 78.013237 0.566 78.996765 0.375 84.044373 2.048 84.073845 0.355 84.080566 100.0 84.086159 2.039 84.089676 1.506 84.092209 0.96 84.095779 0.407 84.099113 0.201 85.006569 0.102 85.064438 0.111 95.04895 0.597 97.007469 1.114 98.961235 0.129 112.075493 0.114 113.059654 0.507 115.953979 0.547 116.971825 0.5 118.967239 0.174 120.023338 0.111 130.086258 1.212 133.964767 0.313 END IONS BEGIN IONS TITLE=CCMSLIB00010152607 PEPMASS=130.086 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=MCE-DRUG NAME=cycloleucine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152607 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152607 SCANS=22883 42.033882 0.165 56.049404 0.086 57.069729 0.147 61.010567 0.116 62.01833 0.705 62.989742 0.289 67.054062 1.921 69.069534 0.093 78.013206 0.77 78.996834 0.221 79.021042 0.146 84.044388 1.917 84.073898 0.315 84.080551 100.0 84.086182 1.967 84.089554 1.412 84.092186 0.957 84.095711 0.381 84.099236 0.208 84.105865 0.084 95.048912 0.26 96.514641 0.084 97.007462 0.971 98.961174 0.101 106.996758 0.342 112.075584 0.125 113.059601 0.442 115.954033 0.57 116.971878 0.587 118.967415 0.202 120.023529 0.269 130.007584 0.094 130.049927 0.386 130.086197 7.913 130.158783 0.227 133.964645 0.315 134.972992 0.101 139.987961 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00010152608 PEPMASS=147.076 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=MCE-DRUG NAME=D-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152608 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152608 SCANS=22884 41.038597 6.403 43.017902 0.528 44.013138 5.281 44.979309 0.262 45.033546 0.581 45.987049 0.337 46.994938 1.212 55.017834 0.587 55.934425 0.264 56.049427 25.127001 56.052341 0.486 57.033489 0.433 57.05735 0.108 58.932571 0.417 59.93013 0.278 61.010529 0.453 62.018326 1.954 62.989796 0.374 64.927055 0.436 69.033447 0.514 70.028717 0.152 70.957848 0.279 72.937073 0.319 74.023232 0.263 75.935196 0.301 78.013161 0.275 79.021004 1.356 83.06031 0.137 84.03746 0.23 84.040512 0.24 84.044296 100.0 84.046616 1.194 84.049652 1.108 84.053169 0.862 84.055801 0.462 84.080772 0.145 85.028343 2.864 87.044067 0.132 93.945724 0.26 95.012749 0.468 101.07074 3.762 102.054832 2.262 102.904633 0.196 112.039307 0.273 114.986206 0.549 116.479683 0.197 116.909225 0.188 123.964378 0.262 123.991173 0.451 125.490402 0.766 125.989571 0.237 130.049805 46.243999 130.055634 0.301 130.059067 0.649 130.073074 0.402 147.076447 5.537 147.089935 0.243 149.715683 0.25 150.951263 0.317 152.94136 0.225 153.949493 0.323 173.524551 0.109 END IONS BEGIN IONS TITLE=CCMSLIB00010152609 PEPMASS=147.076 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=MCE-DRUG NAME=D-glutamine [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152609 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152609 SCANS=22885 41.038509 7.996 44.013012 1.258 44.979259 0.531 45.987049 0.683 46.994904 2.456 56.049328 38.133999 56.052528 0.985 57.033424 0.49 58.932518 0.845 59.93013 0.563 61.010483 0.918 62.018269 3.96 62.989754 0.759 64.927055 0.883 74.023232 0.534 75.935196 0.609 78.013161 0.557 79.020988 2.748 84.03746 0.466 84.044151 100.0 84.049805 2.245 84.053169 1.747 84.055801 0.936 85.02813 1.094 93.945724 0.526 101.070732 7.623 102.054695 3.514 114.986206 1.112 123.964378 0.53 123.991173 0.914 125.490402 1.551 125.989571 0.48 130.049728 93.710999 130.059067 1.316 130.073074 0.815 147.076447 11.22 147.089935 0.493 150.951263 0.642 152.94136 0.455 153.949493 0.654 END IONS BEGIN IONS TITLE=CCMSLIB00010152610 PEPMASS=147.076 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=MCE-DRUG NAME=D-glutamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152610 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152610 SCANS=22886 41.038509 14.549 44.013012 2.288 44.979259 0.966 45.987049 1.243 46.994884 4.469 56.049328 69.387001 56.052528 1.792 56.054249 1.152 57.033424 0.892 58.932518 1.538 59.93013 1.025 61.010471 1.67 62.018303 3.465 62.989754 1.381 64.927055 1.606 74.023232 0.971 75.935196 1.109 84.044159 100.0 84.049751 2.307 84.053284 1.441 85.028198 1.99 93.945724 0.958 END IONS BEGIN IONS TITLE=CCMSLIB00010152611 PEPMASS=147.076 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=MCE-DRUG NAME=D-glutamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152611 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152611 SCANS=22887 62.018284 2.694 78.013161 0.594 79.021004 2.932 84.044212 69.888 84.049751 1.381 84.053291 1.028 84.055809 0.678 101.070786 8.135 102.054733 2.492 114.986206 1.186 123.964745 0.549 123.991325 0.975 125.490417 1.656 125.989571 0.513 130.049789 100.0 130.058914 1.404 130.073074 0.869 147.076462 11.973 147.089935 0.526 150.951263 0.685 153.949265 0.698 END IONS BEGIN IONS TITLE=CCMSLIB00010152612 PEPMASS=147.076 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=MCE-DRUG NAME=D-glutamine (Chimeric precursor selection) [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=NC(=O)CC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152612 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152612 SCANS=22888 46.995007 0.465 56.049351 0.931 61.010494 0.848 62.018246 3.96 79.020958 1.959 84.03746 0.466 84.044106 100.0 84.049866 2.245 84.053055 1.747 84.055801 0.936 85.028046 0.818 101.070663 5.893 102.054665 3.514 123.96402 0.53 123.990967 0.684 125.490387 1.06 130.049637 67.198997 130.059418 0.588 147.076385 3.308 152.94136 0.455 153.949783 0.487 END IONS BEGIN IONS TITLE=CCMSLIB00010152613 PEPMASS=166.053 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=MCE-DRUG NAME=DL-Methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152613 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152613 SCANS=22889 41.038567 0.579 43.017876 0.533 44.049393 1.368 44.979336 2.517 45.033527 0.315 46.028679 0.346 46.994984 5.436 48.002831 0.469 51.939976 0.427 55.017857 0.2 56.049351 57.043999 56.052505 1.25 56.055622 0.582 57.020729 0.926 57.033451 7.443 57.934689 0.565 58.064934 1.786 61.010571 3.08 62.98983 9.741 65.005486 14.514 66.938271 1.297 67.934814 0.214 68.025543 1.364 69.033371 0.274 73.010574 0.223 74.023369 100.0 74.028458 2.024 74.030876 2.055 74.033119 0.916 74.036049 0.461 74.059837 2.763 75.026009 27.372 75.031219 0.691 75.033562 0.342 78.013084 0.476 79.02095 0.458 81.000435 0.157 82.933128 0.238 83.929703 1.988 83.940979 3.842 84.044235 1.242 85.02829 1.578 85.945366 0.169 86.036148 0.837 91.021172 0.295 95.049065 0.32 101.940254 0.368 101.95153 1.409 102.037529 0.328 102.054749 17.360001 103.038887 0.577 119.95108 0.49 119.96209 1.007 121.0317 3.989 124.956322 0.207 124.967529 0.74 124.991089 0.41 131.015747 0.566 138.054871 0.423 142.966782 2.227 142.978134 2.146 149.019562 0.279 149.026627 40.513 149.033539 0.268 149.714066 0.349 149.717377 0.336 166.053314 22.025999 166.086456 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010152614 PEPMASS=166.053 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=MCE-DRUG NAME=DL-Methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152614 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152614 SCANS=22890 41.038506 0.579 44.049374 1.368 44.979233 0.533 46.028679 0.346 46.994884 2.125 56.049297 57.043999 56.052505 1.25 56.055622 0.582 57.020729 0.926 57.033344 1.092 57.934689 0.565 58.064934 1.786 61.010395 0.629 62.989723 1.872 65.005363 1.959 68.025421 0.474 74.023361 100.0 74.028458 2.024 74.030876 2.055 74.033119 0.916 74.036049 0.461 74.059731 2.763 75.026009 27.372 75.031219 0.691 75.033562 0.342 78.013084 0.476 79.02095 0.458 83.929634 0.341 84.044144 0.86 85.02813 0.533 95.049065 0.32 101.951492 0.599 102.037659 0.328 102.054688 17.360001 119.95108 0.49 119.962074 1.007 121.031784 0.724 124.991089 0.41 131.015656 0.566 138.054871 0.423 142.96666 0.842 142.978195 1.262 149.026657 17.707001 166.053314 22.025999 166.086456 0.71 END IONS BEGIN IONS TITLE=CCMSLIB00010152615 PEPMASS=166.053 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=MCE-DRUG NAME=DL-Methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152615 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152615 SCANS=22891 41.038506 1.016 44.049374 2.397 44.979233 0.934 46.994865 3.726 56.049316 100.0 56.052509 2.192 56.054222 1.76 56.055622 1.02 57.020729 1.623 57.033344 1.915 57.934689 0.991 58.06493 3.132 61.010468 0.91 62.989723 3.281 65.005363 3.434 68.025421 0.831 74.023407 29.336 74.059799 2.227 75.026024 5.221 75.031288 1.211 83.929634 0.597 84.044075 1.508 85.028191 0.935 95.049065 0.562 101.951492 1.049 102.054688 2.309 119.95108 0.859 119.962074 1.765 END IONS BEGIN IONS TITLE=CCMSLIB00010152616 PEPMASS=166.053 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=MCE-DRUG NAME=DL-Methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152616 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152616 SCANS=22892 46.028679 0.362 56.049274 26.267 56.05249 0.687 56.053913 0.446 74.023361 100.0 74.02845 1.669 74.030891 1.977 74.033127 0.903 74.059738 1.626 75.026009 28.622 75.031197 0.454 75.033562 0.358 78.013069 0.497 79.020897 0.444 102.054695 16.924999 124.991089 0.429 131.015793 0.565 142.966599 0.806 142.978271 1.319 149.026657 18.516001 166.053314 23.031 166.086594 0.742 END IONS BEGIN IONS TITLE=CCMSLIB00010152617 PEPMASS=166.053 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=MCE-DRUG NAME=DL-Methionine sulfoxide [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=C[S+]([O-])CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152617 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152617 SCANS=22893 46.995018 0.337 56.049282 31.007999 56.052517 0.911 56.054066 0.595 58.064957 0.372 61.010334 0.629 65.005363 0.646 74.023354 100.0 74.028465 2.024 74.030869 2.055 74.033119 0.916 74.036049 0.461 74.0597 2.763 75.026001 20.558001 75.031143 0.481 78.013092 0.476 79.020996 0.458 84.04425 0.572 85.028061 0.428 102.037659 0.328 102.05468 17.360001 121.031784 0.724 131.015533 0.566 138.054871 0.423 142.966705 0.842 142.978088 0.955 149.026642 13.929 166.053299 7.702 166.086151 0.331 END IONS BEGIN IONS TITLE=CCMSLIB00010152618 PEPMASS=212.043 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=MCE-DRUG NAME=67-07-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(N)=NP(=O)(O)O INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152618 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152618 SCANS=22894 42.033897 1.129 43.029102 31.052999 44.013107 16.101 44.049454 100.0 44.051617 2.848 46.968185 1.607 62.963017 6.507 64.978645 1.476 72.044334 3.09 80.973549 2.347 86.07119 3.028 87.054871 4.336 90.054718 78.231003 97.999786 2.838 98.9841 33.048 114.06604 55.112 122.99527 20.440001 123.979309 34.587002 167.021423 2.586 194.032684 4.892 195.016495 10.331 212.043503 26.245001 END IONS BEGIN IONS TITLE=CCMSLIB00010152619 PEPMASS=212.043 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=MCE-DRUG NAME=67-07-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(N)=NP(=O)(O)O INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152619 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152619 SCANS=22895 43.028996 18.132999 44.012989 6.031 44.049374 100.0 44.051617 2.848 87.054871 4.336 90.054703 78.231003 97.999786 2.838 98.98381 5.145 114.065979 55.112 122.995171 18.801001 123.979156 22.374001 167.021423 2.586 194.032684 4.892 195.016495 10.331 212.043503 26.245001 END IONS BEGIN IONS TITLE=CCMSLIB00010152620 PEPMASS=212.043 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=MCE-DRUG NAME=67-07-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(N)=NP(=O)(O)O INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152620 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152620 SCANS=22896 43.028996 18.132999 44.012989 6.031 44.049377 100.0 44.051617 2.848 87.054863 2.848 90.05471 4.699 97.999786 2.838 98.98381 5.145 114.065994 3.542 122.99514 5.131 123.979195 22.374001 END IONS BEGIN IONS TITLE=CCMSLIB00010152621 PEPMASS=212.043 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=MCE-DRUG NAME=67-07-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(N)=NP(=O)(O)O INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152621 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152621 SCANS=22897 44.049355 100.0 87.054871 5.677 90.054665 79.970001 114.06591 46.064999 122.995163 24.617001 123.979103 26.393999 END IONS BEGIN IONS TITLE=CCMSLIB00010152622 PEPMASS=212.043 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=MCE-DRUG NAME=67-07-2 [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(CC(=O)O)C(N)=NP(=O)(O)O INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152622 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152622 SCANS=22898 44.049393 63.459999 90.054726 100.0 114.066017 70.447998 122.995201 14.156 123.979195 8.905 167.021423 3.306 194.032684 6.254 195.016495 13.205 212.043503 33.548 END IONS BEGIN IONS TITLE=CCMSLIB00010152623 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152623 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152623 SCANS=22899 40.018227 0.784 41.038643 0.193 43.02914 0.459 45.044823 0.11 53.997498 0.129 55.029087 2.282 65.01339 6.906 66.021233 0.22 67.029037 7.52 69.033318 0.565 77.013374 0.755 82.039932 0.938 92.024269 13.485 92.027641 0.141 94.039909 5.299 97.028214 0.73 98.983963 0.944 109.050835 1.318 112.050484 0.23 119.03006 0.162 119.035164 22.556999 119.037254 0.393 119.040207 0.164 136.055542 0.559 136.061676 100.0 136.064117 1.31 136.067749 0.691 136.071426 0.666 136.074341 0.251 137.045746 7.175 173.52005 0.265 173.523666 0.267 176.994934 0.286 204.087814 0.274 232.083099 0.317 312.049286 0.427 330.014038 0.224 330.059937 6.846 END IONS BEGIN IONS TITLE=CCMSLIB00010152624 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152624 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152624 SCANS=22900 69.033257 1.373 94.039764 1.273 97.028084 1.772 98.983963 2.293 119.035042 2.196 136.061569 100.0 136.071259 1.618 136.074341 0.611 137.045715 1.866 173.52005 0.643 173.523666 0.648 176.994934 0.693 204.087814 0.666 232.083099 0.769 312.049286 1.038 330.014038 0.543 330.059937 16.625 END IONS BEGIN IONS TITLE=CCMSLIB00010152625 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152625 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152625 SCANS=22901 69.033257 1.373 94.039764 1.273 97.028282 0.928 98.983963 2.293 119.035042 2.196 136.061615 100.0 136.07106 1.618 137.045715 1.866 173.523407 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010152626 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152626 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152626 SCANS=22902 97.028076 1.999 136.061584 100.0 136.071472 1.593 173.52005 0.725 176.994934 0.782 204.087814 0.751 312.049194 0.861 330.060547 5.386 END IONS BEGIN IONS TITLE=CCMSLIB00010152627 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152627 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152627 SCANS=22903 97.027901 2.751 136.061356 100.0 136.074341 1.786 173.523987 1.62 232.083099 2.251 312.049377 3.036 330.014038 1.589 330.059753 48.631001 END IONS BEGIN IONS TITLE=CCMSLIB00010152628 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152628 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152628 SCANS=22904 69.033234 1.26 94.039757 1.273 97.02816 0.807 98.983864 2.293 119.035042 1.96 136.0616 100.0 136.071091 1.561 137.04567 1.866 173.523407 0.648 END IONS BEGIN IONS TITLE=CCMSLIB00010152629 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152629 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152629 SCANS=22905 97.028038 1.927 136.061569 100.0 136.071396 1.507 176.994934 0.782 204.087814 0.751 312.049744 0.861 330.060333 5.386 END IONS BEGIN IONS TITLE=CCMSLIB00010152630 PEPMASS=330.06 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=MCE-DRUG NAME=Cyclic AMP [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152630 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152630 SCANS=22906 97.027817 2.401 136.06134 100.0 136.074341 1.793 173.523987 1.626 312.049377 3.047 330.014038 1.595 330.059753 48.817001 END IONS BEGIN IONS TITLE=CCMSLIB00010152631 PEPMASS=447.159 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=MCE-DRUG NAME=Gefitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152631 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152631 SCANS=22907 41.026058 1.354 42.033878 0.932 44.049534 1.299 56.049488 13.807 57.069885 0.979 70.065086 7.643 72.080727 2.743 100.075615 63.183998 100.079475 0.621 128.106903 100.0 128.109238 1.698 128.111313 0.985 173.525528 1.346 447.16156 1.512 END IONS BEGIN IONS TITLE=CCMSLIB00010152632 PEPMASS=447.159 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=MCE-DRUG NAME=Gefitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152632 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152632 SCANS=22908 57.069885 2.387 100.075462 37.219002 128.106857 100.0 173.525528 3.281 447.16156 3.685 END IONS BEGIN IONS TITLE=CCMSLIB00010152634 PEPMASS=447.159 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=MCE-DRUG NAME=Gefitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152634 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152634 SCANS=22910 100.075424 2.962 128.106857 100.0 173.525528 3.281 END IONS BEGIN IONS TITLE=CCMSLIB00010152635 PEPMASS=447.159 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=MCE-DRUG NAME=Gefitinib [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152635 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152635 SCANS=22911 57.069885 3.756 128.106873 100.0 447.16156 5.798 END IONS BEGIN IONS TITLE=CCMSLIB00010152636 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010152636 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152636 SCANS=22912 44.049477 5.093 46.065098 10.603 55.017864 2.822 58.065006 27.423 70.064972 4.962 83.012665 6.054 86.059914 9.628 91.054253 2.817 98.059891 56.561001 107.012802 1.695 109.028328 3.503 115.054283 3.211 117.069962 1.742 119.085312 3.516 123.007736 1.692 125.023361 1.689 126.046387 1.536 126.054794 6.83 127.054253 16.179001 129.070038 1.399 137.023254 2.974 145.064835 16.606001 149.713455 3.27 149.715942 12.487 152.070587 6.729 153.018021 3.579 154.049896 21.112 155.049194 3.04 155.06044 1.756 172.06076 6.928 173.059769 5.808 173.521378 2.397 173.523315 5.58 173.525864 3.456 173.526886 4.503 180.06575 8.149 185.060074 3.055 187.075424 6.863 195.08049 2.194 198.076294 2.872 201.05484 100.0 208.060791 6.435 211.075653 10.813 212.047073 2.864 213.055008 22.138 223.075974 3.249 226.071259 21.153999 227.070038 1.407 235.075745 4.435 237.054901 1.624 239.070587 11.759 240.041977 4.02 242.058182 1.499 251.070312 3.676 254.057663 2.034 257.044708 1.448 258.052582 4.941 263.071289 3.58 267.065735 6.352 268.03714 15.477 279.066284 6.446 283.061005 27.607 285.076324 1.441 291.065765 1.276 301.072266 6.169 307.060822 1.9 322.047638 1.542 335.055237 1.926 337.070984 6.669 350.04303 9.463 365.06601 3.211 381.060852 6.693 408.108002 2.89 426.119049 47.327 443.146027 18.278999 444.129822 13.541 461.15683 9.076 END IONS BEGIN IONS TITLE=CCMSLIB00010152637 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010152637 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152637 SCANS=22913 44.049328 5.093 46.06498 10.603 58.064903 27.423 70.064903 4.962 83.012581 6.054 86.059792 9.628 98.059761 56.561001 109.028198 3.503 119.085312 3.516 126.054535 6.83 137.023117 2.974 145.064713 9.995 152.070557 6.729 153.017761 3.579 154.049683 9.348 172.060806 6.928 173.05957 5.808 173.527924 4.503 180.06575 8.149 185.060196 3.055 187.075363 6.863 201.05484 100.0 208.060883 5.757 211.075684 10.813 213.055084 22.138 223.076126 3.249 226.070984 8.087 235.075714 4.435 239.070557 11.759 251.069901 3.676 258.052582 4.941 263.071472 3.58 267.06601 6.352 268.037415 15.477 279.066467 6.446 283.061218 27.607 301.072266 6.169 350.04364 9.463 426.119537 47.327 443.146149 18.278999 444.130127 13.541 461.15683 9.076 END IONS BEGIN IONS TITLE=CCMSLIB00010152638 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010152638 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152638 SCANS=22914 44.049328 5.093 46.064987 10.603 58.064903 27.423 70.064903 4.962 83.012581 6.054 86.059792 9.628 98.059761 56.561001 109.028198 3.503 126.054535 6.83 137.023117 2.974 145.064713 9.995 152.070557 6.729 153.017761 3.579 154.049683 9.348 172.060806 6.928 173.05957 5.808 180.06575 8.149 185.060196 3.055 187.075363 6.863 201.054855 100.0 208.060883 5.757 211.075684 10.813 213.055084 22.138 223.076126 3.249 226.071289 3.471 235.075714 4.435 239.070557 11.759 251.069901 3.676 258.052582 4.941 263.071472 3.58 267.06601 6.352 268.037415 15.477 279.066467 6.446 283.061218 27.607 301.072266 6.169 350.04364 9.463 END IONS BEGIN IONS TITLE=CCMSLIB00010152639 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010152639 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152639 SCANS=22915 119.085854 7.56 173.528275 12.088 426.120178 100.0 443.146576 49.071999 444.130676 36.352001 461.15683 24.367001 END IONS BEGIN IONS TITLE=CCMSLIB00010152640 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=MCE-DRUG NAME=oxytetracycline [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 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=3 SPECTRUMID=CCMSLIB00010152640 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152640 SCANS=22916 46.064953 7.538 119.084877 7.43 173.527557 9.317 201.054367 8.319 226.070847 17.089001 426.119019 100.0 443.145264 18.549999 444.129333 19.999001 END IONS BEGIN IONS TITLE=CCMSLIB00010152641 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152641 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152641 SCANS=22917 42.033897 0.802 43.017925 9.824 43.054287 1.022 44.049561 1.011 51.022976 0.791 54.033749 3.301 55.017921 0.582 56.049488 4.081 58.065166 1.172 63.022972 1.247 65.038605 23.065001 68.036652 1.456 69.044533 7.846 70.065079 8.389 71.060272 7.781 72.983971 3.137 77.038536 0.878 79.05426 3.126 80.013145 0.766 80.049454 0.516 81.044556 33.500999 82.052368 100.0 82.057732 1.919 83.060287 2.654 86.059937 5.478 88.030769 1.495 89.038589 1.682 90.046394 0.535 91.054245 2.775 93.033485 1.317 94.041321 0.546 95.049225 1.548 96.983986 1.676 98.999672 0.661 103.05426 1.981 105.069931 1.193 106.06517 1.146 107.049141 1.765 111.04409 6.873 112.075653 34.563 113.038551 0.563 113.071129 0.753 115.054276 5.617 117.057327 1.653 117.069893 2.205 118.065208 3.316 119.049217 0.696 119.085426 1.226 120.044441 24.198999 120.080704 2.329 121.039688 6.428 121.052238 0.937 122.060066 5.95 122.999641 29.216 126.994499 1.028 127.050255 1.738 128.062042 0.707 129.010254 1.278 129.069656 1.124 130.06517 2.411 131.049271 1.856 131.073013 2.565 132.056976 0.931 132.080902 1.982 134.060059 6.383 135.067871 20.552999 136.075668 9.801 139.005966 0.853 140.049652 0.691 143.073105 1.201 144.080826 5.436 145.06485 1.219 145.088638 2.329 146.060165 3.307 146.096436 6.178 146.976151 1.099 148.075668 20.767 149.015335 1.569 149.708298 2.831 149.713745 1.103 149.716049 2.686 149.724411 2.113 150.023178 2.179 151.031281 1.049 156.080963 1.301 157.968567 15.329 158.060059 0.612 158.096451 2.162 158.976364 8.51 159.068192 1.349 160.075745 2.565 162.091171 1.729 163.030716 2.053 163.123062 1.673 167.026154 2.714 167.081604 14.104 169.968643 7.565 172.075775 3.535 172.112244 0.55 172.955826 9.441 172.967072 2.357 173.083786 0.535 173.515884 1.627 173.522949 2.489 173.525558 2.245 174.091568 18.444 174.971466 2.435 177.102509 25.624001 178.110199 6.682 179.026917 1.015 184.992172 5.948 185.963577 26.945999 186.971161 1.766 188.107452 1.207 189.138611 2.502 192.102036 3.356 200.107208 1.917 202.96611 2.446 203.037201 4.728 204.103455 1.129 205.134628 1.008 209.036789 3.551 216.102249 14.653 216.125793 1.761 217.13385 35.575001 218.117981 2.44 219.113174 26.128 219.149643 0.768 220.120941 12.835 234.112366 2.546 235.144287 7.161 238.00647 5.835 244.005615 24.243999 247.063492 2.335 255.009064 15.965 259.145142 1.759 267.009064 6.122 268.016449 1.288 281.024414 0.94 282.032745 2.227 311.036255 1.353 489.145569 4.649 531.155457 20.246 END IONS BEGIN IONS TITLE=CCMSLIB00010152642 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152642 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152642 SCANS=22918 54.033749 3.301 56.049393 2.779 58.065166 1.172 68.036652 1.456 69.044533 7.846 70.064941 6.098 71.060204 7.781 81.044556 33.500999 82.052368 100.0 82.057732 1.919 83.060265 2.654 86.05986 5.478 107.048904 0.944 112.075523 26.211 118.065331 1.386 119.085426 1.226 120.044312 4.567 120.080704 2.329 122.060051 5.828 127.050255 1.738 129.069427 1.124 130.065155 1.223 132.080917 1.982 134.059906 5.72 135.06781 20.552999 136.075623 9.801 144.080765 5.436 145.088654 2.329 146.060181 2.753 146.09639 6.178 148.075668 20.767 149.708298 2.831 149.724411 2.113 151.031281 1.049 156.080933 1.301 158.096451 2.162 158.976334 8.51 159.068466 1.233 160.075684 2.565 162.091171 1.729 163.030594 2.053 163.123062 1.673 167.02623 2.714 167.081604 14.104 169.968643 7.565 172.075714 3.535 172.955902 7.81 173.515884 1.627 173.523117 2.489 174.091568 18.444 177.102509 25.624001 178.110199 6.682 179.026917 1.015 184.992218 5.948 185.963593 18.712 186.971161 1.766 188.107452 1.207 189.138611 2.502 192.102036 3.356 200.107117 1.917 202.965805 1.653 203.037201 4.728 204.103455 1.129 205.134628 1.008 209.036789 3.551 216.10231 6.572 216.125595 1.47 217.13385 18.941999 218.118271 1.581 219.113174 22.964001 220.120941 12.835 234.112366 2.546 235.144287 7.161 238.00647 5.835 244.005722 24.243999 247.063492 2.335 255.009064 15.965 259.145142 1.759 267.009064 6.122 268.016449 1.288 281.024414 0.94 282.032745 2.227 311.036255 1.353 489.145569 4.649 531.155457 20.246 END IONS BEGIN IONS TITLE=CCMSLIB00010152643 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152643 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152643 SCANS=22919 54.033749 3.301 56.049393 2.779 58.065166 1.172 68.036652 1.456 69.044525 7.846 70.064957 6.098 71.060204 7.781 81.044548 33.500999 82.052376 100.0 82.057701 1.919 83.060265 2.654 86.059853 5.478 107.048904 0.944 112.075546 26.211 118.065331 1.386 120.044312 4.567 120.080704 2.329 122.06002 5.828 127.050255 1.738 129.069427 1.124 130.065155 1.223 132.080917 1.982 134.059906 5.72 135.067841 20.552999 136.075699 9.801 144.080826 5.436 145.088654 2.329 146.060242 2.753 146.096375 6.178 148.075714 20.767 151.031281 1.049 156.080933 1.301 158.096451 2.162 158.97641 8.51 159.068466 1.233 160.075684 2.565 162.091171 1.729 163.030716 2.053 163.123383 1.673 167.02623 2.714 167.08165 14.104 169.968643 7.565 172.075836 2.545 172.955948 7.81 173.516037 1.627 174.091614 18.444 177.102554 25.624001 178.110199 3.956 179.026917 1.015 184.992142 5.948 185.963638 18.712 186.971161 1.766 188.107803 1.129 189.138611 2.502 192.102036 3.356 200.107483 1.917 202.965805 1.653 203.037201 4.728 204.103455 1.129 205.134628 1.008 209.037384 1.139 216.102493 3.013 216.125229 0.96 217.133911 7.407 218.118271 1.581 219.113312 9.335 220.121414 2.092 235.143997 1.436 238.006943 4.083 244.006104 7.395 247.063782 2.335 255.009277 14.06 267.009186 6.122 281.024414 0.94 END IONS BEGIN IONS TITLE=CCMSLIB00010152644 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152644 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152644 SCANS=22920 149.708298 13.985 149.724411 10.438 173.523117 12.295 531.155273 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010152645 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MCE-DRUG NAME=ketoconazole [M+H]+ PI=Tomas Pluskal DATACOLLECTOR=Corinna Brungs SMILES=CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 INCHIAUX=XMAYWYJOQHXEEK-OZXSUGGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010152645 USI=mzspec:GNPS:MCE-DRUG:accession:CCMSLIB00010152645 SCANS=22921 69.044533 8.581 70.064903 2.894 71.060188 2.433 81.044571 14.859 82.052361 100.0 82.057762 2.303 83.060257 2.147 86.059868 5.043 112.0755 28.450001 119.085426 1.619 122.060204 1.581 135.06778 24.379999 136.075394 4.593 144.080566 2.193 146.060074 1.865 146.096436 3.241 148.075577 11.748 158.976181 4.947 163.03038 1.626 163.122726 2.049 167.081512 9.487 172.075623 4.668 172.955688 2.334 173.515717 2.057 174.091492 15.682 177.102432 22.173 178.110199 8.824 184.99234 5.014 185.96347 11.034 188.107117 1.594 189.138596 2.749 192.10202 2.115 200.106689 2.246 209.036591 4.689 216.102234 8.679 216.125839 1.942 217.13382 25.014999 219.113129 30.326 220.120865 16.951 234.112366 3.362 235.144348 9.457 238.006134 7.706 244.005615 32.016998 247.06311 2.341 255.008865 21.084 259.145142 2.322 267.008942 6.358 268.016449 1.701 282.032745 2.941 311.036255 1.786 489.145569 6.139 531.156616 4.949 END IONS